[ { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9209908-cf5a-43df-beb8-d60922064102", "mp_id": "mp-36529", "action_prompt": "Insert a Ti atom in the line between atoms at indices 34 and 27, and the inserted atom must be 1.63 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3W10O30\n_chemical_formula_sum \"Na3 W10 O30\"\n_cell_length_a 5.504301\n_cell_length_b 6.736154\n_cell_length_c 16.03167972\n_cell_angle_alpha 81.98692636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.10011799999999996 0.699878 1.0000\n Na Na3 1.0 0.49999999999999994 0.8998820000000001 0.300122 1.0000\n W W1 1.0 0.49999999999999994 0.20410399999999998 0.899685 1.0000\n W W2 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W3 1.0 0.49999999999999994 0.599126 0.698531 1.0000\n W W4 1.0 0.0 0.896524 0.799131 1.0000\n W W5 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n W W6 1.0 0.0 0.301855 0.59823 1.0000\n W W7 1.0 0.49999999999999994 0.400874 0.301469 1.0000\n W W8 1.0 0.0 0.6981450000000002 0.40176999999999985 1.0000\n W W9 1.0 0.49999999999999994 0.795896 0.10031499999999996 1.0000\n W W10 1.0 0.0 0.103476 0.200869 1.0000\n O O1 1.0 0.752156 0.346956 0.950483 1.0000\n O O2 1.0 0.24784400000000004 0.346956 0.950483 1.0000\n O O3 1.0 0.0 0.70219 0.901109 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O5 1.0 0.747761 0.7528640000000002 0.749671 1.0000\n O O6 1.0 0.750169 0.049889000000000024 0.850121 1.0000\n O O7 1.0 0.252239 0.7528640000000002 0.749671 1.0000\n O O8 1.0 0.24983100000000003 0.049889000000000024 0.850121 1.0000\n O O9 1.0 0.49999999999999994 0.3974180000000001 0.799358 1.0000\n O O10 1.0 0.0 0.09925299999999998 0.700369 1.0000\n O O11 1.0 0.7476580000000002 0.44718700000000017 0.6505279999999997 1.0000\n O O12 1.0 0.7476780000000001 0.149622 0.551271 1.0000\n O O13 1.0 0.252342 0.44718700000000017 0.6505279999999997 1.0000\n O O14 1.0 0.252322 0.149622 0.551271 1.0000\n O O15 1.0 0.49999999999999994 0.802462 0.601112 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O17 1.0 0.252342 0.5528130000000001 0.34947199999999984 1.0000\n O O18 1.0 0.252322 0.8503779999999999 0.448729 1.0000\n O O19 1.0 0.7476780000000001 0.8503779999999999 0.448729 1.0000\n O O20 1.0 0.7476580000000002 0.5528130000000001 0.34947199999999984 1.0000\n O O21 1.0 0.0 0.9007470000000002 0.299631 1.0000\n O O22 1.0 0.49999999999999994 0.19753799999999996 0.398888 1.0000\n O O23 1.0 0.24983100000000003 0.950111 0.149879 1.0000\n O O24 1.0 0.750169 0.950111 0.149879 1.0000\n O O25 1.0 0.252239 0.247136 0.250329 1.0000\n O O26 1.0 0.747761 0.247136 0.250329 1.0000\n O O27 1.0 0.0 0.29781 0.09889099999999997 1.0000\n O O28 1.0 0.49999999999999994 0.602582 0.20064199999999993 1.0000\n O O29 1.0 0.24784400000000004 0.6530440000000001 0.049517 1.0000\n O O30 1.0 0.752156 0.6530440000000001 0.049517 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3W10O30Ti\n_chemical_formula_sum \"Na3 W10 O30 Ti1\"\n_cell_length_a 5.504301\n_cell_length_b 6.736154\n_cell_length_c 16.03167972\n_cell_angle_alpha 81.98692636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.10011799999999996 0.699878 1.0000\n Na Na3 1.0 0.49999999999999994 0.8998820000000001 0.300122 1.0000\n W W1 1.0 0.49999999999999994 0.20410399999999998 0.899685 1.0000\n W W2 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W3 1.0 0.49999999999999994 0.599126 0.698531 1.0000\n W W4 1.0 0.0 0.896524 0.799131 1.0000\n W W5 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n W W6 1.0 0.0 0.301855 0.59823 1.0000\n W W7 1.0 0.49999999999999994 0.400874 0.301469 1.0000\n W W8 1.0 0.0 0.6981450000000002 0.40176999999999985 1.0000\n W W9 1.0 0.49999999999999994 0.795896 0.10031499999999996 1.0000\n W W10 1.0 0.0 0.103476 0.200869 1.0000\n O O1 1.0 0.752156 0.346956 0.950483 1.0000\n O O2 1.0 0.24784400000000004 0.346956 0.950483 1.0000\n O O3 1.0 0.0 0.70219 0.901109 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O5 1.0 0.747761 0.7528640000000002 0.749671 1.0000\n O O6 1.0 0.750169 0.049889000000000024 0.850121 1.0000\n O O7 1.0 0.252239 0.7528640000000002 0.749671 1.0000\n O O8 1.0 0.24983100000000003 0.049889000000000024 0.850121 1.0000\n O O9 1.0 0.49999999999999994 0.3974180000000001 0.799358 1.0000\n O O10 1.0 0.0 0.09925299999999998 0.700369 1.0000\n O O11 1.0 0.7476580000000002 0.44718700000000017 0.6505279999999997 1.0000\n O O12 1.0 0.7476780000000001 0.149622 0.551271 1.0000\n O O13 1.0 0.252342 0.44718700000000017 0.6505279999999997 1.0000\n O O14 1.0 0.252322 0.149622 0.551271 1.0000\n O O15 1.0 0.49999999999999994 0.802462 0.601112 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O17 1.0 0.252342 0.5528130000000001 0.34947199999999984 1.0000\n O O18 1.0 0.252322 0.8503779999999999 0.448729 1.0000\n O O19 1.0 0.7476780000000001 0.8503779999999999 0.448729 1.0000\n O O20 1.0 0.7476580000000002 0.5528130000000001 0.34947199999999984 1.0000\n O O21 1.0 0.0 0.9007470000000002 0.299631 1.0000\n O O22 1.0 0.49999999999999994 0.19753799999999996 0.398888 1.0000\n O O23 1.0 0.24983100000000003 0.950111 0.149879 1.0000\n O O24 1.0 0.750169 0.950111 0.149879 1.0000\n O O25 1.0 0.252239 0.247136 0.250329 1.0000\n O O26 1.0 0.747761 0.247136 0.250329 1.0000\n O O27 1.0 0.0 0.29781 0.09889099999999997 1.0000\n O O28 1.0 0.49999999999999994 0.602582 0.20064199999999993 1.0000\n O O29 1.0 0.24784400000000004 0.6530440000000001 0.049517 1.0000\n O O30 1.0 0.752156 0.6530440000000001 0.049517 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.375385656 0.458341856 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff347925-94b5-4429-bc24-9c8525fdc8da", "mp_id": "mp-1192151", "action_prompt": "Insert a Se atom in the line between atoms at indices 18 and 1, and the inserted atom must be 0.99 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Zn10As8\n_chemical_formula_sum \"Rb4 Zn10 As8\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Zn10As8Se\n_chemical_formula_sum \"Rb4 Zn10 As8 Se1\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n Se Se1 1.0 0.2704919756600001 0.3650465172799999 0.33362637105 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f038c92e-6b3e-4f6e-ac37-5f5e12f8674d", "mp_id": "mp-1190262", "action_prompt": "Insert a He atom in the line between atoms at indices 8 and 13, and the inserted atom must be 3.76 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2\n_chemical_formula_sum \"Zr10 Sb6 Ru2\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2He\n_chemical_formula_sum \"Zr10 Sb6 Ru2 He1\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n He He1 1.0 0.6576025359999998 0.38079659200000004 0.7500000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03a39ec2-0451-487d-810b-dec3594ba07f", "mp_id": "mp-1174686", "action_prompt": "Insert a B atom in the line between atoms at indices 19 and 15, and the inserted atom must be 5.15 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 4.952558\n_cell_length_b 5.12195824\n_cell_length_c 10.24540239\n_cell_angle_alpha 100.31488782\n_cell_angle_beta 98.10248081\n_cell_angle_gamma 100.05603004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.300935 0.572751 0.072625 1.0000\n Li Li2 1.0 0.43341100000000005 0.856912 0.367393 1.0000\n Li Li3 1.0 0.85128 0.7094189999999999 0.21765899999999996 1.0000\n Li Li4 1.0 0.0075169999999999985 0.012774000000000011 0.509436 1.0000\n Li Li5 1.0 0.557902 0.132321 0.638017 1.0000\n Li Li6 1.0 0.13451600000000008 0.297349 0.769441 1.0000\n Li Li7 1.0 0.7063150000000001 0.4265370000000001 0.9219020000000001 1.0000\n Li Li8 1.0 0.281906 0.577357 0.572233 1.0000\n Mn Mn1 1.0 0.002063000000000006 0.993538 0.001044 1.0000\n Mn Mn2 1.0 0.144464 0.282154 0.285487 1.0000\n Co Co1 1.0 0.427159 0.8582899999999999 0.855714 1.0000\n Co Co2 1.0 0.577664 0.137218 0.143859 1.0000\n Co Co3 1.0 0.717075 0.43533 0.436033 1.0000\n Co Co4 1.0 0.856796 0.718803 0.704638 1.0000\n O O1 1.0 0.08294799999999992 0.671253 0.8995190000000001 1.0000\n O O2 1.0 0.22270400000000004 0.952239 0.171055 1.0000\n O O3 1.0 0.665976 0.8115349999999999 0.045133 1.0000\n O O4 1.0 0.7931839999999999 0.08620299999999999 0.308729 1.0000\n O O5 1.0 0.347825 0.217579 0.443443 1.0000\n O O6 1.0 0.899716 0.369972 0.60501 1.0000\n O O7 1.0 0.510961 0.545128 0.76164 1.0000\n O O8 1.0 0.486803 0.461371 0.243375 1.0000\n O O9 1.0 0.6550579999999999 0.776699 0.533826 1.0000\n O O10 1.0 0.05877599999999997 0.6030319999999999 0.377526 1.0000\n O O11 1.0 0.19770300000000002 0.9333790000000001 0.688067 1.0000\n O O12 1.0 0.787832 0.05668300000000002 0.840573 1.0000\n O O13 1.0 0.361027 0.1829799999999999 0.974478 1.0000\n O O14 1.0 0.9304849999999999 0.321195 0.11214499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14B\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 B1\"\n_cell_length_a 4.952558\n_cell_length_b 5.12195824\n_cell_length_c 10.24540239\n_cell_angle_alpha 100.31488782\n_cell_angle_beta 98.10248081\n_cell_angle_gamma 100.05603004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.300935 0.572751 0.072625 1.0000\n Li Li2 1.0 0.43341100000000005 0.856912 0.367393 1.0000\n Li Li3 1.0 0.85128 0.7094189999999999 0.21765899999999996 1.0000\n Li Li4 1.0 0.0075169999999999985 0.012774000000000011 0.509436 1.0000\n Li Li5 1.0 0.557902 0.132321 0.638017 1.0000\n Li Li6 1.0 0.13451600000000008 0.297349 0.769441 1.0000\n Li Li7 1.0 0.7063150000000001 0.4265370000000001 0.9219020000000001 1.0000\n Li Li8 1.0 0.281906 0.577357 0.572233 1.0000\n Mn Mn1 1.0 0.002063000000000006 0.993538 0.001044 1.0000\n Mn Mn2 1.0 0.144464 0.282154 0.285487 1.0000\n Co Co1 1.0 0.427159 0.8582899999999999 0.855714 1.0000\n Co Co2 1.0 0.577664 0.137218 0.143859 1.0000\n Co Co3 1.0 0.717075 0.43533 0.436033 1.0000\n Co Co4 1.0 0.856796 0.718803 0.704638 1.0000\n O O1 1.0 0.08294799999999992 0.671253 0.8995190000000001 1.0000\n O O2 1.0 0.22270400000000004 0.952239 0.171055 1.0000\n O O3 1.0 0.665976 0.8115349999999999 0.045133 1.0000\n O O4 1.0 0.7931839999999999 0.08620299999999999 0.308729 1.0000\n O O5 1.0 0.347825 0.217579 0.443443 1.0000\n O O6 1.0 0.899716 0.369972 0.60501 1.0000\n O O7 1.0 0.510961 0.545128 0.76164 1.0000\n O O8 1.0 0.486803 0.461371 0.243375 1.0000\n O O9 1.0 0.6550579999999999 0.776699 0.533826 1.0000\n O O10 1.0 0.05877599999999997 0.6030319999999999 0.377526 1.0000\n O O11 1.0 0.19770300000000002 0.9333790000000001 0.688067 1.0000\n O O12 1.0 0.787832 0.05668300000000002 0.840573 1.0000\n O O13 1.0 0.361027 0.1829799999999999 0.974478 1.0000\n O O14 1.0 0.9304849999999999 0.321195 0.11214499999999998 1.0000\n B B1 1.0 0.37367767599999996 0.822393459 0.26782696500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db4bfbd9-978b-499a-bdb6-7159ee177a7a", "mp_id": "mp-776484", "action_prompt": "Insert a H atom in the line between atoms at indices 43 and 45, and the inserted atom must be 2.86 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Sn6P16O58\n_chemical_formula_sum \"Li12 Sn6 P16 O58\"\n_cell_length_a 9.887325\n_cell_length_b 9.88784158\n_cell_length_c 14.0550789\n_cell_angle_alpha 89.408322\n_cell_angle_beta 89.56631551\n_cell_angle_gamma 60.373918750000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.016109 0.038087 0.505628 1.0000\n Li Li2 1.0 0.003226 0.003031 0.004295 1.0000\n Li Li3 1.0 0.08931399999999996 0.681097 0.058242 1.0000\n Li Li4 1.0 0.32881 0.326117 0.887982 1.0000\n Li Li5 1.0 0.232209 0.66611 0.556904 1.0000\n Li Li6 1.0 0.662144 0.105106 0.557261 1.0000\n Li Li7 1.0 0.33966799999999997 0.7680550000000002 0.9460550000000002 1.0000\n Li Li8 1.0 0.676375 0.230318 0.05848900000000001 1.0000\n Li Li9 1.0 0.330813 0.904064 0.440534 1.0000\n Li Li10 1.0 0.7701149999999998 0.334549 0.443983 1.0000\n Li Li11 1.0 0.896288 0.335756 0.942426 1.0000\n Li Li12 1.0 0.898042 0.771854 0.444056 1.0000\n Sn Sn1 1.0 0.00031800000000000594 0.432511 0.745798 1.0000\n Sn Sn2 1.0 0.99795 0.561902 0.249593 1.0000\n Sn Sn3 1.0 0.4344619999999999 0.001684 0.244873 1.0000\n Sn Sn4 1.0 0.5669990000000001 0.9943059999999999 0.7518770000000001 1.0000\n Sn Sn5 1.0 0.4376010000000001 0.566016 0.748716 1.0000\n Sn Sn6 1.0 0.564897 0.436023 0.251723 1.0000\n P P1 1.0 0.082227 0.216158 0.339231 1.0000\n P P2 1.0 0.217031 0.083206 0.840972 1.0000\n P P3 1.0 0.08942699999999999 0.687056 0.847336 1.0000\n P P4 1.0 0.33183899999999994 0.337705 0.12431000000000003 1.0000\n P P5 1.0 0.33718799999999993 0.332516 0.624443 1.0000\n P P6 1.0 0.22297800000000004 0.689114 0.343947 1.0000\n P P7 1.0 0.30819399999999997 0.777681 0.15642500000000004 1.0000\n P P8 1.0 0.690295 0.08227299999999999 0.34676400000000007 1.0000\n P P9 1.0 0.3057569999999999 0.920059 0.650511 1.0000\n P P10 1.0 0.684962 0.22174 0.844268 1.0000\n P P11 1.0 0.776241 0.30835 0.6556830000000001 1.0000\n P P12 1.0 0.6707269999999999 0.661441 0.876908 1.0000\n P P13 1.0 0.664574 0.669328 0.378194 1.0000\n P P14 1.0 0.91593 0.306419 0.15084600000000004 1.0000\n P P15 1.0 0.7825079999999998 0.919069 0.157604 1.0000\n P P16 1.0 0.918286 0.775932 0.6582570000000002 1.0000\n O O1 1.0 0.013000999999999997 0.19866 0.239178 1.0000\n O O2 1.0 0.9877959999999999 0.22107 0.060275000000000016 1.0000\n O O3 1.0 0.07519099999999997 0.250036 0.844948 1.0000\n O O4 1.0 0.20078199999999993 0.017167 0.739651 1.0000\n O O5 1.0 0.21815499999999993 0.9946080000000002 0.560828 1.0000\n O O6 1.0 0.250055 0.07622600000000002 0.342259 1.0000\n O O7 1.0 0.08264999999999999 0.371439 0.33785 1.0000\n O O8 1.0 0.20544699999999996 0.312684 0.673535 1.0000\n O O9 1.0 0.10893400000000003 0.521269 0.8360130000000001 1.0000\n O O10 1.0 0.006858999999999988 0.780346 0.571155 1.0000\n O O11 1.0 0.002937999999999997 0.787283 0.753105 1.0000\n O O12 1.0 0.07704700000000005 0.668672 0.346328 1.0000\n O O13 1.0 0.3122289999999999 0.204665 0.168909 1.0000\n O O14 1.0 0.366541 0.099548 0.838049 1.0000\n O O15 1.0 0.191899 0.496244 0.16136 1.0000\n O O16 1.0 0.334465 0.340626 0.017302 1.0000\n O O17 1.0 0.339786 0.336597 0.518852 1.0000\n O O18 1.0 0.318845 0.491763 0.6639370000000002 1.0000\n O O19 1.0 0.531612 0.092769 0.334881 1.0000\n O O20 1.0 0.496124 0.193057 0.665136 1.0000\n O O21 1.0 0.25494800000000006 0.668809 0.8452130000000002 1.0000\n O O22 1.0 0.20419800000000002 0.790848 0.249607 1.0000\n O O23 1.0 0.2174879999999998 0.7806180000000001 0.069046 1.0000\n O O24 1.0 0.22222200000000003 0.779277 0.430467 1.0000\n O O25 1.0 0.3705479999999999 0.529732 0.3357540000000001 1.0000\n O O26 1.0 0.48954 0.321495 0.161431 1.0000\n O O27 1.0 0.32428 0.754396 0.657613 1.0000\n O O28 1.0 0.519334 0.366862 0.8347990000000002 1.0000\n O O29 1.0 0.6675399999999999 0.076277 0.84679 1.0000\n O O30 1.0 0.20853500000000003 0.984511 0.919229 1.0000\n O O31 1.0 0.800923 0.011355 0.07840800000000003 1.0000\n O O32 1.0 0.7997969999999998 0.990519 0.258126 1.0000\n O O33 1.0 0.32748000000000005 0.922031 0.156131 1.0000\n O O34 1.0 0.46623 0.62815 0.164949 1.0000\n O O35 1.0 0.67168 0.247954 0.346544 1.0000\n O O36 1.0 0.512297 0.678226 0.8370720000000001 1.0000\n O O37 1.0 0.627182 0.46749500000000005 0.661058 1.0000\n O O38 1.0 0.781093 0.216146 0.568723 1.0000\n O O39 1.0 0.7717689999999998 0.22897099999999998 0.930215 1.0000\n O O40 1.0 0.784812 0.20976500000000003 0.750347 1.0000\n O O41 1.0 0.749413 0.326844 0.159092 1.0000\n O O42 1.0 0.5087320000000001 0.80609 0.3356410000000001 1.0000\n O O43 1.0 0.46545 0.909831 0.659862 1.0000\n O O44 1.0 0.684354 0.509861 0.339622 1.0000\n O O45 1.0 0.6678139999999999 0.656872 0.982482 1.0000\n O O46 1.0 0.663905 0.670845 0.484414 1.0000\n O O47 1.0 0.8096039999999999 0.503631 0.836354 1.0000\n O O48 1.0 0.629812 0.91404 0.16083 1.0000\n O O49 1.0 0.687666 0.795356 0.8287330000000003 1.0000\n O O50 1.0 0.9221979999999999 0.324743 0.6562 1.0000\n O O51 1.0 0.9872339999999998 0.200282 0.417967 1.0000\n O O52 1.0 0.9044960000000002 0.46674199999999993 0.160754 1.0000\n O O53 1.0 0.804503 0.686807 0.336495 1.0000\n O O54 1.0 0.904851 0.627908 0.663655 1.0000\n O O55 1.0 0.7547989999999999 0.9227160000000001 0.657809 1.0000\n O O56 1.0 0.774595 0.998291 0.436826 1.0000\n O O57 1.0 0.9232609999999999 0.75086 0.157139 1.0000\n O O58 1.0 0.006124000000000008 0.773283 0.934646 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Sn6P16O58H\n_chemical_formula_sum \"Li12 Sn6 P16 O58 H1\"\n_cell_length_a 9.887325\n_cell_length_b 9.88784158\n_cell_length_c 14.0550789\n_cell_angle_alpha 89.408322\n_cell_angle_beta 89.56631551\n_cell_angle_gamma 60.373918750000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.016109 0.038087 0.505628 1.0000\n Li Li2 1.0 0.003226 0.003031 0.004295 1.0000\n Li Li3 1.0 0.08931399999999996 0.681097 0.058242 1.0000\n Li Li4 1.0 0.32881 0.326117 0.887982 1.0000\n Li Li5 1.0 0.232209 0.66611 0.556904 1.0000\n Li Li6 1.0 0.662144 0.105106 0.557261 1.0000\n Li Li7 1.0 0.33966799999999997 0.7680550000000002 0.9460550000000002 1.0000\n Li Li8 1.0 0.676375 0.230318 0.05848900000000001 1.0000\n Li Li9 1.0 0.330813 0.904064 0.440534 1.0000\n Li Li10 1.0 0.7701149999999998 0.334549 0.443983 1.0000\n Li Li11 1.0 0.896288 0.335756 0.942426 1.0000\n Li Li12 1.0 0.898042 0.771854 0.444056 1.0000\n Sn Sn1 1.0 0.00031800000000000594 0.432511 0.745798 1.0000\n Sn Sn2 1.0 0.99795 0.561902 0.249593 1.0000\n Sn Sn3 1.0 0.4344619999999999 0.001684 0.244873 1.0000\n Sn Sn4 1.0 0.5669990000000001 0.9943059999999999 0.7518770000000001 1.0000\n Sn Sn5 1.0 0.4376010000000001 0.566016 0.748716 1.0000\n Sn Sn6 1.0 0.564897 0.436023 0.251723 1.0000\n P P1 1.0 0.082227 0.216158 0.339231 1.0000\n P P2 1.0 0.217031 0.083206 0.840972 1.0000\n P P3 1.0 0.08942699999999999 0.687056 0.847336 1.0000\n P P4 1.0 0.33183899999999994 0.337705 0.12431000000000003 1.0000\n P P5 1.0 0.33718799999999993 0.332516 0.624443 1.0000\n P P6 1.0 0.22297800000000004 0.689114 0.343947 1.0000\n P P7 1.0 0.30819399999999997 0.777681 0.15642500000000004 1.0000\n P P8 1.0 0.690295 0.08227299999999999 0.34676400000000007 1.0000\n P P9 1.0 0.3057569999999999 0.920059 0.650511 1.0000\n P P10 1.0 0.684962 0.22174 0.844268 1.0000\n P P11 1.0 0.776241 0.30835 0.6556830000000001 1.0000\n P P12 1.0 0.6707269999999999 0.661441 0.876908 1.0000\n P P13 1.0 0.664574 0.669328 0.378194 1.0000\n P P14 1.0 0.91593 0.306419 0.15084600000000004 1.0000\n P P15 1.0 0.7825079999999998 0.919069 0.157604 1.0000\n P P16 1.0 0.918286 0.775932 0.6582570000000002 1.0000\n O O1 1.0 0.013000999999999997 0.19866 0.239178 1.0000\n O O2 1.0 0.9877959999999999 0.22107 0.060275000000000016 1.0000\n O O3 1.0 0.07519099999999997 0.250036 0.844948 1.0000\n O O4 1.0 0.20078199999999993 0.017167 0.739651 1.0000\n O O5 1.0 0.21815499999999993 0.9946080000000002 0.560828 1.0000\n O O6 1.0 0.250055 0.07622600000000002 0.342259 1.0000\n O O7 1.0 0.08264999999999999 0.371439 0.33785 1.0000\n O O8 1.0 0.20544699999999996 0.312684 0.673535 1.0000\n O O9 1.0 0.10893400000000003 0.521269 0.8360130000000001 1.0000\n O O10 1.0 0.006858999999999988 0.780346 0.571155 1.0000\n O O11 1.0 0.002937999999999997 0.787283 0.753105 1.0000\n O O12 1.0 0.07704700000000005 0.668672 0.346328 1.0000\n O O13 1.0 0.3122289999999999 0.204665 0.168909 1.0000\n O O14 1.0 0.366541 0.099548 0.838049 1.0000\n O O15 1.0 0.191899 0.496244 0.16136 1.0000\n O O16 1.0 0.334465 0.340626 0.017302 1.0000\n O O17 1.0 0.339786 0.336597 0.518852 1.0000\n O O18 1.0 0.318845 0.491763 0.6639370000000002 1.0000\n O O19 1.0 0.531612 0.092769 0.334881 1.0000\n O O20 1.0 0.496124 0.193057 0.665136 1.0000\n O O21 1.0 0.25494800000000006 0.668809 0.8452130000000002 1.0000\n O O22 1.0 0.20419800000000002 0.790848 0.249607 1.0000\n O O23 1.0 0.2174879999999998 0.7806180000000001 0.069046 1.0000\n O O24 1.0 0.22222200000000003 0.779277 0.430467 1.0000\n O O25 1.0 0.3705479999999999 0.529732 0.3357540000000001 1.0000\n O O26 1.0 0.48954 0.321495 0.161431 1.0000\n O O27 1.0 0.32428 0.754396 0.657613 1.0000\n O O28 1.0 0.519334 0.366862 0.8347990000000002 1.0000\n O O29 1.0 0.6675399999999999 0.076277 0.84679 1.0000\n O O30 1.0 0.20853500000000003 0.984511 0.919229 1.0000\n O O31 1.0 0.800923 0.011355 0.07840800000000003 1.0000\n O O32 1.0 0.7997969999999998 0.990519 0.258126 1.0000\n O O33 1.0 0.32748000000000005 0.922031 0.156131 1.0000\n O O34 1.0 0.46623 0.62815 0.164949 1.0000\n O O35 1.0 0.67168 0.247954 0.346544 1.0000\n O O36 1.0 0.512297 0.678226 0.8370720000000001 1.0000\n O O37 1.0 0.627182 0.46749500000000005 0.661058 1.0000\n O O38 1.0 0.781093 0.216146 0.568723 1.0000\n O O39 1.0 0.7717689999999998 0.22897099999999998 0.930215 1.0000\n O O40 1.0 0.784812 0.20976500000000003 0.750347 1.0000\n O O41 1.0 0.749413 0.326844 0.159092 1.0000\n O O42 1.0 0.5087320000000001 0.80609 0.3356410000000001 1.0000\n O O43 1.0 0.46545 0.909831 0.659862 1.0000\n O O44 1.0 0.684354 0.509861 0.339622 1.0000\n O O45 1.0 0.6678139999999999 0.656872 0.982482 1.0000\n O O46 1.0 0.663905 0.670845 0.484414 1.0000\n O O47 1.0 0.8096039999999999 0.503631 0.836354 1.0000\n O O48 1.0 0.629812 0.91404 0.16083 1.0000\n O O49 1.0 0.687666 0.795356 0.8287330000000003 1.0000\n O O50 1.0 0.9221979999999999 0.324743 0.6562 1.0000\n O O51 1.0 0.9872339999999998 0.200282 0.417967 1.0000\n O O52 1.0 0.9044960000000002 0.46674199999999993 0.160754 1.0000\n O O53 1.0 0.804503 0.686807 0.336495 1.0000\n O O54 1.0 0.904851 0.627908 0.663655 1.0000\n O O55 1.0 0.7547989999999999 0.9227160000000001 0.657809 1.0000\n O O56 1.0 0.774595 0.998291 0.436826 1.0000\n O O57 1.0 0.9232609999999999 0.75086 0.157139 1.0000\n O O58 1.0 0.006124000000000008 0.773283 0.934646 1.0000\n H H1 1.0 0.06757162000000005 0.68374799 0.376679645 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6ccc887-8a4e-42c7-b475-ecefe78b584b", "mp_id": "mp-36982", "action_prompt": "Insert a Pa atom in the line between atoms at indices 44 and 48, and the inserted atom must be 5.14 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Ti16S32\n_chemical_formula_sum \"Mg2 Ti16 S32\"\n_cell_length_a 7.015726\n_cell_length_b 9.905398\n_cell_length_c 14.009673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.5 0.0 0.0 1.0000\n Ti Ti1 1.0 0.24208400000000008 0.254537 0.87244 1.0000\n Ti Ti2 1.0 0.0 0.994502 0.743299 1.0000\n Ti Ti3 1.0 0.7420840000000003 0.754537 0.62756 1.0000\n Ti Ti4 1.0 0.7579160000000001 0.254537 0.87244 1.0000\n Ti Ti5 1.0 0.5 0.494502 0.7567010000000003 1.0000\n Ti Ti6 1.0 0.5 0.4999999999999998 0.49999999999999994 1.0000\n Ti Ti7 1.0 0.257916 0.24546299999999996 0.37244 1.0000\n Ti Ti8 1.0 0.257916 0.754537 0.62756 1.0000\n Ti Ti9 1.0 0.24208400000000008 0.7454629999999999 0.12756 1.0000\n Ti Ti10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti11 1.0 0.0 0.005497999999999999 0.256701 1.0000\n Ti Ti12 1.0 0.7579160000000001 0.7454629999999999 0.12756 1.0000\n Ti Ti13 1.0 0.7420840000000003 0.24546299999999996 0.37244 1.0000\n Ti Ti14 1.0 0.5 0.5054979999999999 0.243299 1.0000\n Ti Ti15 1.0 0.5 0.4999999999999998 0.0 1.0000\n Ti Ti16 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.5 0.25396799999999997 0.753774 1.0000\n S S2 1.0 0.2429260000000001 0.00376 0.873776 1.0000\n S S3 1.0 0.24390500000000007 0.9982299999999997 0.62413 1.0000\n S S4 1.0 0.0 0.24601999999999996 0.752102 1.0000\n S S5 1.0 0.0 0.753968 0.7462260000000001 1.0000\n S S6 1.0 0.0 0.7544859999999999 0.503698 1.0000\n S S7 1.0 0.756095 0.9982299999999997 0.62413 1.0000\n S S8 1.0 0.7570740000000002 0.00376 0.873776 1.0000\n S S9 1.0 0.7429260000000003 0.50376 0.626224 1.0000\n S S10 1.0 0.7429260000000003 0.4962399999999999 0.373776 1.0000\n S S11 1.0 0.5 0.747167 0.503887 1.0000\n S S12 1.0 0.5 0.74602 0.7478980000000001 1.0000\n S S13 1.0 0.5 0.25398 0.252102 1.0000\n S S14 1.0 0.5 0.2528329999999999 0.496113 1.0000\n S S15 1.0 0.257074 0.4962399999999999 0.373776 1.0000\n S S16 1.0 0.257074 0.50376 0.626224 1.0000\n S S17 1.0 0.24390500000000007 0.00177 0.37587 1.0000\n S S18 1.0 0.2429260000000001 0.99624 0.126224 1.0000\n S S19 1.0 0.0 0.24551399999999998 0.49630200000000013 1.0000\n S S20 1.0 0.0 0.24603199999999997 0.253774 1.0000\n S S21 1.0 0.0 0.75398 0.247898 1.0000\n S S22 1.0 0.0 0.7528329999999999 0.003887 1.0000\n S S23 1.0 0.7570740000000002 0.99624 0.126224 1.0000\n S S24 1.0 0.756095 0.00177 0.37587 1.0000\n S S25 1.0 0.743905 0.50177 0.12413 1.0000\n S S26 1.0 0.743905 0.49823 0.87587 1.0000\n S S27 1.0 0.5 0.7460319999999998 0.246226 1.0000\n S S28 1.0 0.5 0.745514 0.003698000000000001 1.0000\n S S29 1.0 0.5 0.254486 0.9963020000000004 1.0000\n S S30 1.0 0.256095 0.50177 0.12413 1.0000\n S S31 1.0 0.256095 0.49823 0.87587 1.0000\n S S32 1.0 0.0 0.247167 0.996113 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Ti16S32Pa\n_chemical_formula_sum \"Mg2 Ti16 S32 Pa1\"\n_cell_length_a 7.015726\n_cell_length_b 9.905398\n_cell_length_c 14.009673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.5 0.0 0.0 1.0000\n Ti Ti1 1.0 0.24208400000000008 0.254537 0.87244 1.0000\n Ti Ti2 1.0 0.0 0.994502 0.743299 1.0000\n Ti Ti3 1.0 0.7420840000000003 0.754537 0.62756 1.0000\n Ti Ti4 1.0 0.7579160000000001 0.254537 0.87244 1.0000\n Ti Ti5 1.0 0.5 0.494502 0.7567010000000003 1.0000\n Ti Ti6 1.0 0.5 0.4999999999999998 0.49999999999999994 1.0000\n Ti Ti7 1.0 0.257916 0.24546299999999996 0.37244 1.0000\n Ti Ti8 1.0 0.257916 0.754537 0.62756 1.0000\n Ti Ti9 1.0 0.24208400000000008 0.7454629999999999 0.12756 1.0000\n Ti Ti10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti11 1.0 0.0 0.005497999999999999 0.256701 1.0000\n Ti Ti12 1.0 0.7579160000000001 0.7454629999999999 0.12756 1.0000\n Ti Ti13 1.0 0.7420840000000003 0.24546299999999996 0.37244 1.0000\n Ti Ti14 1.0 0.5 0.5054979999999999 0.243299 1.0000\n Ti Ti15 1.0 0.5 0.4999999999999998 0.0 1.0000\n Ti Ti16 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.5 0.25396799999999997 0.753774 1.0000\n S S2 1.0 0.2429260000000001 0.00376 0.873776 1.0000\n S S3 1.0 0.24390500000000007 0.9982299999999997 0.62413 1.0000\n S S4 1.0 0.0 0.24601999999999996 0.752102 1.0000\n S S5 1.0 0.0 0.753968 0.7462260000000001 1.0000\n S S6 1.0 0.0 0.7544859999999999 0.503698 1.0000\n S S7 1.0 0.756095 0.9982299999999997 0.62413 1.0000\n S S8 1.0 0.7570740000000002 0.00376 0.873776 1.0000\n S S9 1.0 0.7429260000000003 0.50376 0.626224 1.0000\n S S10 1.0 0.7429260000000003 0.4962399999999999 0.373776 1.0000\n S S11 1.0 0.5 0.747167 0.503887 1.0000\n S S12 1.0 0.5 0.74602 0.7478980000000001 1.0000\n S S13 1.0 0.5 0.25398 0.252102 1.0000\n S S14 1.0 0.5 0.2528329999999999 0.496113 1.0000\n S S15 1.0 0.257074 0.4962399999999999 0.373776 1.0000\n S S16 1.0 0.257074 0.50376 0.626224 1.0000\n S S17 1.0 0.24390500000000007 0.00177 0.37587 1.0000\n S S18 1.0 0.2429260000000001 0.99624 0.126224 1.0000\n S S19 1.0 0.0 0.24551399999999998 0.49630200000000013 1.0000\n S S20 1.0 0.0 0.24603199999999997 0.253774 1.0000\n S S21 1.0 0.0 0.75398 0.247898 1.0000\n S S22 1.0 0.0 0.7528329999999999 0.003887 1.0000\n S S23 1.0 0.7570740000000002 0.99624 0.126224 1.0000\n S S24 1.0 0.756095 0.00177 0.37587 1.0000\n S S25 1.0 0.743905 0.50177 0.12413 1.0000\n S S26 1.0 0.743905 0.49823 0.87587 1.0000\n S S27 1.0 0.5 0.7460319999999998 0.246226 1.0000\n S S28 1.0 0.5 0.745514 0.003698000000000001 1.0000\n S S29 1.0 0.5 0.254486 0.9963020000000004 1.0000\n S S30 1.0 0.256095 0.50177 0.12413 1.0000\n S S31 1.0 0.256095 0.49823 0.87587 1.0000\n S S32 1.0 0.0 0.247167 0.996113 1.0000\n Pa Pa1 1.0 0.36536444 0.6092452959999999 0.593789488 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02942a92-5f29-4a06-964e-a1ebf537b026", "mp_id": "mp-1214497", "action_prompt": "Insert a Hf atom in the line between atoms at indices 39 and 18, and the inserted atom must be 5.45 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10P6O24F2\n_chemical_formula_sum \"Ba10 P6 O24 F2\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10P6O24F2Hf\n_chemical_formula_sum \"Ba10 P6 O24 F2 Hf1\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n Hf Hf1 1.0 0.3870449440000001 0.47013505000000005 0.6813182339999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71aff535-e89c-4b4a-8bfd-f9d97762d9a7", "mp_id": "mp-534935", "action_prompt": "Insert a Zn atom in the line between atoms at indices 19 and 21, and the inserted atom must be 13.51 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3Pr10Al12Si18N36O18\n_chemical_formula_sum \"Sr3 Pr10 Al12 Si18 N36 O18\"\n_cell_length_a 11.70973373\n_cell_length_b 11.70973373\n_cell_length_c 11.70921533\n_cell_angle_alpha 70.56586439999998\n_cell_angle_beta 70.5658644\n_cell_angle_gamma 109.44843388\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.999069 0.9990689999999999 0.00085 1.0000\n Sr Sr2 1.0 0.0003630000000000006 0.575351 0.679913 1.0000\n Sr Sr3 1.0 0.5753510000000001 0.0003629999999999846 0.679913 1.0000\n Pr Pr1 1.0 0.6746750000000004 0.6746749999999999 0.748077 1.0000\n Pr Pr2 1.0 0.575645 0.32386500000000007 0.998678 1.0000\n Pr Pr3 1.0 0.67569 0.249531 0.329676 1.0000\n Pr Pr4 1.0 0.7504639999999997 0.4262039999999999 0.578295 1.0000\n Pr Pr5 1.0 0.32421900000000003 0.9985169999999999 0.4249279999999999 1.0000\n Pr Pr6 1.0 0.9985170000000001 0.324219 0.4249279999999999 1.0000\n Pr Pr7 1.0 0.426204 0.750464 0.578295 1.0000\n Pr Pr8 1.0 0.32386499999999996 0.5756449999999999 0.998678 1.0000\n Pr Pr9 1.0 0.24953100000000009 0.6756900000000001 0.329676 1.0000\n Pr Pr10 1.0 0.4237729999999999 0.423773 0.251957 1.0000\n Al Al1 1.0 0.16248400000000002 0.16248399999999993 0.590732 1.0000\n Al Al2 1.0 0.7542120000000001 0.754212 0.407829 1.0000\n Al Al3 1.0 0.40867500000000007 0.161824 0.837365 1.0000\n Al Al4 1.0 0.9995460000000003 0.8371779999999999 0.754125 1.0000\n Al Al5 1.0 0.752801 0.58995 0.246829 1.0000\n Al Al6 1.0 0.246374 0.0004200000000000188 0.16272099999999998 1.0000\n Al Al7 1.0 0.8377650000000001 0.24648399999999995 0.9996019999999999 1.0000\n Al Al8 1.0 0.16182400000000005 0.40867500000000007 0.837365 1.0000\n Al Al9 1.0 0.0004199999999999999 0.246374 0.16272099999999998 1.0000\n Al Al10 1.0 0.24648399999999998 0.837765 0.9996019999999999 1.0000\n Al Al11 1.0 0.5899500000000003 0.752801 0.246829 1.0000\n Al Al12 1.0 0.837178 0.999546 0.754125 1.0000\n Si Si1 1.0 0.3001160000000001 0.30011599999999994 0.999855 1.0000\n Si Si2 1.0 0.16060300000000002 0.160603 0.300935 1.0000\n Si Si3 1.0 0.46119000000000004 0.46119 0.699054 1.0000\n Si Si4 1.0 0.6988160000000002 0.698816 0.00033699999999999995 1.0000\n Si Si5 1.0 0.4607610000000001 0.300546 0.538846 1.0000\n Si Si6 1.0 0.9998980000000003 0.839227 0.462192 1.0000\n Si Si7 1.0 0.698377 0.157963 0.840782 1.0000\n Si Si8 1.0 0.838803 0.537825 0.0014479999999999996 1.0000\n Si Si9 1.0 0.999582 0.29995099999999997 0.69987 1.0000\n Si Si10 1.0 0.2999510000000002 0.999582 0.69987 1.0000\n Si Si11 1.0 0.0009539999999999985 0.701542 0.299134 1.0000\n Si Si12 1.0 0.157963 0.6983769999999999 0.840782 1.0000\n Si Si13 1.0 0.0005190000000000467 0.538801 0.16102399999999994 1.0000\n Si Si14 1.0 0.538801 0.0005190000000000338 0.16102399999999994 1.0000\n Si Si15 1.0 0.300546 0.4607609999999999 0.538846 1.0000\n Si Si16 1.0 0.701542 0.0009540000000000055 0.299134 1.0000\n Si Si17 1.0 0.5378250000000001 0.838803 0.0014479999999999996 1.0000\n Si Si18 1.0 0.839227 0.9998979999999998 0.462192 1.0000\n N N1 1.0 0.477296 0.327246 0.672563 1.0000\n N N2 1.0 0.31109700000000023 0.15720600000000004 0.999996 1.0000\n N N3 1.0 0.6942590000000002 0.548605 0.001416 1.0000\n N N4 1.0 1.9000000000006093e-05 0.69735 0.448096 1.0000\n N N5 1.0 0.448323 0.14570200000000003 0.5497899999999999 1.0000\n N N6 1.0 0.14980100000000002 0.0003620000000000085 0.327381 1.0000\n N N7 1.0 0.30548800000000004 0.999756 0.8448279999999999 1.0000\n N N8 1.0 0.672116 0.149902 0.000541 1.0000\n N N9 1.0 0.8526469999999999 0.300546 0.696169 1.0000\n N N10 1.0 0.157025 0.00028999999999998114 0.688486 1.0000\n N N11 1.0 0.8472770000000005 0.690744 0.308127 1.0000\n N N12 1.0 0.8491630000000006 0.520245 0.152224 1.0000\n N N13 1.0 0.997841 0.674224 0.85592 1.0000\n N N14 1.0 0.14570200000000008 0.4483230000000001 0.5497899999999999 1.0000\n N N15 1.0 0.9997560000000004 0.3054879999999999 0.8448279999999999 1.0000\n N N16 1.0 0.8448790000000002 0.153758 0.1556 1.0000\n N N17 1.0 0.004147999999999996 0.553403 0.302343 1.0000\n N N18 1.0 0.300546 0.852647 0.696169 1.0000\n N N19 1.0 0.149902 0.672116 0.000541 1.0000\n N N20 1.0 0.15375800000000003 0.844879 0.1556 1.0000\n N N21 1.0 0.553403 0.004148000000000004 0.302343 1.0000\n N N22 1.0 0.157206 0.31109699999999996 0.999996 1.0000\n N N23 1.0 0.0003620000000000392 0.14980100000000002 0.327381 1.0000\n N N24 1.0 0.327246 0.4772960000000001 0.672563 1.0000\n N N25 1.0 0.6973500000000002 1.8999999999967838e-05 0.448096 1.0000\n N N26 1.0 0.00029000000000002163 0.15702500000000003 0.688486 1.0000\n N N27 1.0 0.690744 0.847277 0.308127 1.0000\n N N28 1.0 0.304315 0.304315 0.145356 1.0000\n N N29 1.0 0.448515 0.44851499999999994 0.854876 1.0000\n N N30 1.0 0.520245 0.849163 0.152224 1.0000\n N N31 1.0 0.674224 0.9978409999999999 0.85592 1.0000\n N N32 1.0 0.548605 0.694259 0.001416 1.0000\n N N33 1.0 0.8501760000000005 0.8501759999999999 0.476647 1.0000\n N N34 1.0 0.32698700000000025 0.3269870000000001 0.523451 1.0000\n N N35 1.0 0.687407 0.6874069999999999 0.154584 1.0000\n N N36 1.0 0.8420550000000001 0.8420549999999999 0.8478569999999999 1.0000\n O O1 1.0 0.18899700000000005 0.18899700000000005 0.421282 1.0000\n O O2 1.0 0.609677 0.6096769999999998 0.576199 1.0000\n O O3 1.0 0.5766770000000002 0.18588100000000005 0.8140249999999999 1.0000\n O O4 1.0 0.4980530000000001 0.249867 0.25113 1.0000\n O O5 1.0 0.7345980000000002 0.4938920000000001 0.754958 1.0000\n O O6 1.0 0.0007250000000000588 0.8167310000000002 0.608904 1.0000\n O O7 1.0 0.6081710000000001 0.422545 0.389926 1.0000\n O O8 1.0 0.811649 0.389462 0.0005799999999999999 1.0000\n O O9 1.0 0.39065300000000003 0.0016759999999999898 0.187238 1.0000\n O O10 1.0 0.2660660000000001 0.759364 0.48784099999999997 1.0000\n O O11 1.0 0.759364 0.26606599999999997 0.48784099999999997 1.0000\n O O12 1.0 0.0016760000000000024 0.390653 0.187238 1.0000\n O O13 1.0 0.18588100000000005 0.5766769999999999 0.8140249999999999 1.0000\n O O14 1.0 0.4225450000000001 0.608171 0.389926 1.0000\n O O15 1.0 0.389463 0.811649 0.0005799999999999999 1.0000\n O O16 1.0 0.249867 0.498053 0.25113 1.0000\n O O17 1.0 0.493892 0.734598 0.754958 1.0000\n O O18 1.0 0.816732 0.0007250000000000132 0.608904 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3Pr10Al12Si18N36O18Zn\n_chemical_formula_sum \"Sr3 Pr10 Al12 Si18 N36 O18 Zn1\"\n_cell_length_a 11.70973373\n_cell_length_b 11.70973373\n_cell_length_c 11.70921533\n_cell_angle_alpha 70.56586439999998\n_cell_angle_beta 70.5658644\n_cell_angle_gamma 109.44843388\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.999069 0.9990689999999999 0.00085 1.0000\n Sr Sr2 1.0 0.0003630000000000006 0.575351 0.679913 1.0000\n Sr Sr3 1.0 0.5753510000000001 0.0003629999999999846 0.679913 1.0000\n Pr Pr1 1.0 0.6746750000000004 0.6746749999999999 0.748077 1.0000\n Pr Pr2 1.0 0.575645 0.32386500000000007 0.998678 1.0000\n Pr Pr3 1.0 0.67569 0.249531 0.329676 1.0000\n Pr Pr4 1.0 0.7504639999999997 0.4262039999999999 0.578295 1.0000\n Pr Pr5 1.0 0.32421900000000003 0.9985169999999999 0.4249279999999999 1.0000\n Pr Pr6 1.0 0.9985170000000001 0.324219 0.4249279999999999 1.0000\n Pr Pr7 1.0 0.426204 0.750464 0.578295 1.0000\n Pr Pr8 1.0 0.32386499999999996 0.5756449999999999 0.998678 1.0000\n Pr Pr9 1.0 0.24953100000000009 0.6756900000000001 0.329676 1.0000\n Pr Pr10 1.0 0.4237729999999999 0.423773 0.251957 1.0000\n Al Al1 1.0 0.16248400000000002 0.16248399999999993 0.590732 1.0000\n Al Al2 1.0 0.7542120000000001 0.754212 0.407829 1.0000\n Al Al3 1.0 0.40867500000000007 0.161824 0.837365 1.0000\n Al Al4 1.0 0.9995460000000003 0.8371779999999999 0.754125 1.0000\n Al Al5 1.0 0.752801 0.58995 0.246829 1.0000\n Al Al6 1.0 0.246374 0.0004200000000000188 0.16272099999999998 1.0000\n Al Al7 1.0 0.8377650000000001 0.24648399999999995 0.9996019999999999 1.0000\n Al Al8 1.0 0.16182400000000005 0.40867500000000007 0.837365 1.0000\n Al Al9 1.0 0.0004199999999999999 0.246374 0.16272099999999998 1.0000\n Al Al10 1.0 0.24648399999999998 0.837765 0.9996019999999999 1.0000\n Al Al11 1.0 0.5899500000000003 0.752801 0.246829 1.0000\n Al Al12 1.0 0.837178 0.999546 0.754125 1.0000\n Si Si1 1.0 0.3001160000000001 0.30011599999999994 0.999855 1.0000\n Si Si2 1.0 0.16060300000000002 0.160603 0.300935 1.0000\n Si Si3 1.0 0.46119000000000004 0.46119 0.699054 1.0000\n Si Si4 1.0 0.6988160000000002 0.698816 0.00033699999999999995 1.0000\n Si Si5 1.0 0.4607610000000001 0.300546 0.538846 1.0000\n Si Si6 1.0 0.9998980000000003 0.839227 0.462192 1.0000\n Si Si7 1.0 0.698377 0.157963 0.840782 1.0000\n Si Si8 1.0 0.838803 0.537825 0.0014479999999999996 1.0000\n Si Si9 1.0 0.999582 0.29995099999999997 0.69987 1.0000\n Si Si10 1.0 0.2999510000000002 0.999582 0.69987 1.0000\n Si Si11 1.0 0.0009539999999999985 0.701542 0.299134 1.0000\n Si Si12 1.0 0.157963 0.6983769999999999 0.840782 1.0000\n Si Si13 1.0 0.0005190000000000467 0.538801 0.16102399999999994 1.0000\n Si Si14 1.0 0.538801 0.0005190000000000338 0.16102399999999994 1.0000\n Si Si15 1.0 0.300546 0.4607609999999999 0.538846 1.0000\n Si Si16 1.0 0.701542 0.0009540000000000055 0.299134 1.0000\n Si Si17 1.0 0.5378250000000001 0.838803 0.0014479999999999996 1.0000\n Si Si18 1.0 0.839227 0.9998979999999998 0.462192 1.0000\n N N1 1.0 0.477296 0.327246 0.672563 1.0000\n N N2 1.0 0.31109700000000023 0.15720600000000004 0.999996 1.0000\n N N3 1.0 0.6942590000000002 0.548605 0.001416 1.0000\n N N4 1.0 1.9000000000006093e-05 0.69735 0.448096 1.0000\n N N5 1.0 0.448323 0.14570200000000003 0.5497899999999999 1.0000\n N N6 1.0 0.14980100000000002 0.0003620000000000085 0.327381 1.0000\n N N7 1.0 0.30548800000000004 0.999756 0.8448279999999999 1.0000\n N N8 1.0 0.672116 0.149902 0.000541 1.0000\n N N9 1.0 0.8526469999999999 0.300546 0.696169 1.0000\n N N10 1.0 0.157025 0.00028999999999998114 0.688486 1.0000\n N N11 1.0 0.8472770000000005 0.690744 0.308127 1.0000\n N N12 1.0 0.8491630000000006 0.520245 0.152224 1.0000\n N N13 1.0 0.997841 0.674224 0.85592 1.0000\n N N14 1.0 0.14570200000000008 0.4483230000000001 0.5497899999999999 1.0000\n N N15 1.0 0.9997560000000004 0.3054879999999999 0.8448279999999999 1.0000\n N N16 1.0 0.8448790000000002 0.153758 0.1556 1.0000\n N N17 1.0 0.004147999999999996 0.553403 0.302343 1.0000\n N N18 1.0 0.300546 0.852647 0.696169 1.0000\n N N19 1.0 0.149902 0.672116 0.000541 1.0000\n N N20 1.0 0.15375800000000003 0.844879 0.1556 1.0000\n N N21 1.0 0.553403 0.004148000000000004 0.302343 1.0000\n N N22 1.0 0.157206 0.31109699999999996 0.999996 1.0000\n N N23 1.0 0.0003620000000000392 0.14980100000000002 0.327381 1.0000\n N N24 1.0 0.327246 0.4772960000000001 0.672563 1.0000\n N N25 1.0 0.6973500000000002 1.8999999999967838e-05 0.448096 1.0000\n N N26 1.0 0.00029000000000002163 0.15702500000000003 0.688486 1.0000\n N N27 1.0 0.690744 0.847277 0.308127 1.0000\n N N28 1.0 0.304315 0.304315 0.145356 1.0000\n N N29 1.0 0.448515 0.44851499999999994 0.854876 1.0000\n N N30 1.0 0.520245 0.849163 0.152224 1.0000\n N N31 1.0 0.674224 0.9978409999999999 0.85592 1.0000\n N N32 1.0 0.548605 0.694259 0.001416 1.0000\n N N33 1.0 0.8501760000000005 0.8501759999999999 0.476647 1.0000\n N N34 1.0 0.32698700000000025 0.3269870000000001 0.523451 1.0000\n N N35 1.0 0.687407 0.6874069999999999 0.154584 1.0000\n N N36 1.0 0.8420550000000001 0.8420549999999999 0.8478569999999999 1.0000\n O O1 1.0 0.18899700000000005 0.18899700000000005 0.421282 1.0000\n O O2 1.0 0.609677 0.6096769999999998 0.576199 1.0000\n O O3 1.0 0.5766770000000002 0.18588100000000005 0.8140249999999999 1.0000\n O O4 1.0 0.4980530000000001 0.249867 0.25113 1.0000\n O O5 1.0 0.7345980000000002 0.4938920000000001 0.754958 1.0000\n O O6 1.0 0.0007250000000000588 0.8167310000000002 0.608904 1.0000\n O O7 1.0 0.6081710000000001 0.422545 0.389926 1.0000\n O O8 1.0 0.811649 0.389462 0.0005799999999999999 1.0000\n O O9 1.0 0.39065300000000003 0.0016759999999999898 0.187238 1.0000\n O O10 1.0 0.2660660000000001 0.759364 0.48784099999999997 1.0000\n O O11 1.0 0.759364 0.26606599999999997 0.48784099999999997 1.0000\n O O12 1.0 0.0016760000000000024 0.390653 0.187238 1.0000\n O O13 1.0 0.18588100000000005 0.5766769999999999 0.8140249999999999 1.0000\n O O14 1.0 0.4225450000000001 0.608171 0.389926 1.0000\n O O15 1.0 0.389463 0.811649 0.0005799999999999999 1.0000\n O O16 1.0 0.249867 0.498053 0.25113 1.0000\n O O17 1.0 0.493892 0.734598 0.754958 1.0000\n O O18 1.0 0.816732 0.0007250000000000132 0.608904 1.0000\n Zn Zn1 1.0 0.13104582000000004 0.24639115999999994 0.2932744360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0007354f-8d1d-48f5-8987-9a389d20a4dd", "mp_id": "mp-5626", "action_prompt": "Insert a Ge atom in the line between atoms at indices 12 and 5, and the inserted atom must be 6.25 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Sb4Te12\n_chemical_formula_sum \"K12 Sb4 Te12\"\n_cell_length_a 10.47095485\n_cell_length_b 10.47095485\n_cell_length_c 10.47095485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.58032453 0.58032453 0.58032453 1.0000\n K K2 1.0 0.9196754699999999 0.41967547 0.08032453 1.0000\n K K3 1.0 0.08032453 0.9196754699999999 0.41967547 1.0000\n K K4 1.0 0.41967547 0.08032453 0.9196754699999999 1.0000\n K K5 1.0 0.32185149 0.32185149 0.32185149 1.0000\n K K6 1.0 0.17814851 0.67814851 0.82185149 1.0000\n K K7 1.0 0.82185149 0.17814851 0.67814851 1.0000\n K K8 1.0 0.67814851 0.82185149 0.17814851 1.0000\n K K9 1.0 0.81714892 0.81714892 0.81714892 1.0000\n K K10 1.0 0.68285108 0.18285108 0.31714892 1.0000\n K K11 1.0 0.31714892 0.68285108 0.18285108 1.0000\n K K12 1.0 0.18285108 0.31714892 0.68285108 1.0000\n Sb Sb1 1.0 0.02935715 0.02935715 0.02935715 1.0000\n Sb Sb2 1.0 0.47064285 0.9706428499999998 0.52935715 1.0000\n Sb Sb3 1.0 0.52935715 0.47064285 0.9706428499999998 1.0000\n Sb Sb4 1.0 0.9706428499999998 0.52935715 0.47064285 1.0000\n Te Te1 1.0 0.22530836999999998 0.60894792 0.49756211999999994 1.0000\n Te Te2 1.0 0.49756211999999994 0.22530836999999998 0.60894792 1.0000\n Te Te3 1.0 0.60894792 0.49756211999999994 0.22530836999999998 1.0000\n Te Te4 1.0 0.89105208 0.50243788 0.72530837 1.0000\n Te Te5 1.0 0.9975621199999999 0.27469163 0.39105208 1.0000\n Te Te6 1.0 0.39105208 0.9975621199999999 0.27469163 1.0000\n Te Te7 1.0 0.00243788 0.77469163 0.10894792 1.0000\n Te Te8 1.0 0.50243788 0.72530837 0.89105208 1.0000\n Te Te9 1.0 0.10894792 0.00243788 0.77469163 1.0000\n Te Te10 1.0 0.72530837 0.89105208 0.50243788 1.0000\n Te Te11 1.0 0.77469163 0.10894792 0.00243788 1.0000\n Te Te12 1.0 0.27469163 0.39105208 0.9975621199999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Sb4Te12Ge\n_chemical_formula_sum \"K12 Sb4 Te12 Ge1\"\n_cell_length_a 10.47095485\n_cell_length_b 10.47095485\n_cell_length_c 10.47095485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.58032453 0.58032453 0.58032453 1.0000\n K K2 1.0 0.9196754699999999 0.41967547 0.08032453 1.0000\n K K3 1.0 0.08032453 0.9196754699999999 0.41967547 1.0000\n K K4 1.0 0.41967547 0.08032453 0.9196754699999999 1.0000\n K K5 1.0 0.32185149 0.32185149 0.32185149 1.0000\n K K6 1.0 0.17814851 0.67814851 0.82185149 1.0000\n K K7 1.0 0.82185149 0.17814851 0.67814851 1.0000\n K K8 1.0 0.67814851 0.82185149 0.17814851 1.0000\n K K9 1.0 0.81714892 0.81714892 0.81714892 1.0000\n K K10 1.0 0.68285108 0.18285108 0.31714892 1.0000\n K K11 1.0 0.31714892 0.68285108 0.18285108 1.0000\n K K12 1.0 0.18285108 0.31714892 0.68285108 1.0000\n Sb Sb1 1.0 0.02935715 0.02935715 0.02935715 1.0000\n Sb Sb2 1.0 0.47064285 0.9706428499999998 0.52935715 1.0000\n Sb Sb3 1.0 0.52935715 0.47064285 0.9706428499999998 1.0000\n Sb Sb4 1.0 0.9706428499999998 0.52935715 0.47064285 1.0000\n Te Te1 1.0 0.22530836999999998 0.60894792 0.49756211999999994 1.0000\n Te Te2 1.0 0.49756211999999994 0.22530836999999998 0.60894792 1.0000\n Te Te3 1.0 0.60894792 0.49756211999999994 0.22530836999999998 1.0000\n Te Te4 1.0 0.89105208 0.50243788 0.72530837 1.0000\n Te Te5 1.0 0.9975621199999999 0.27469163 0.39105208 1.0000\n Te Te6 1.0 0.39105208 0.9975621199999999 0.27469163 1.0000\n Te Te7 1.0 0.00243788 0.77469163 0.10894792 1.0000\n Te Te8 1.0 0.50243788 0.72530837 0.89105208 1.0000\n Te Te9 1.0 0.10894792 0.00243788 0.77469163 1.0000\n Te Te10 1.0 0.72530837 0.89105208 0.50243788 1.0000\n Te Te11 1.0 0.77469163 0.10894792 0.00243788 1.0000\n Te Te12 1.0 0.27469163 0.39105208 0.9975621199999999 1.0000\n Ge Ge1 1.0 0.11520976472 0.4037097647199999 0.48662638418 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2fba992d-b56e-4c91-8032-e771aff62e71", "mp_id": "mp-772666", "action_prompt": "Insert a Ac atom in the line between atoms at indices 21 and 8, and the inserted atom must be 2.93 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4O14\n_chemical_formula_sum \"Li4 Cr4 O14\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4O14Ac\n_chemical_formula_sum \"Li4 Cr4 O14 Ac1\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n Ac Ac1 1.0 0.6177865539999999 0.46828883000000004 0.539248386 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33cb1c72-bc95-4e5f-a094-5217f9d8110a", "mp_id": "mp-1214285", "action_prompt": "Insert a He atom in the line between atoms at indices 19 and 37, and the inserted atom must be 2.38 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32\n_chemical_formula_sum \"Be8 Si8 Ag16 O32\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32He\n_chemical_formula_sum \"Be8 Si8 Ag16 O32 He1\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n He He1 1.0 0.289842147 0.4282114089999999 0.30183595200000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e07b37a-ca35-4f79-ab79-176124fa3da0", "mp_id": "mp-580962", "action_prompt": "Insert a As atom in the line between atoms at indices 9 and 15, and the inserted atom must be 4.33 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2C4I6N4\n_chemical_formula_sum \"Rb2 C4 I6 N4\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2C4I6N4As\n_chemical_formula_sum \"Rb2 C4 I6 N4 As1\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n As As1 1.0 0.45444683599999997 0.17399999999999996 0.47759279200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a09e0738-463a-4d08-be85-de08aa3921cc", "mp_id": "mp-6192", "action_prompt": "Insert a Y atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2DySbO6\n_chemical_formula_sum \"Ba2 Dy1 Sb1 O6\"\n_cell_length_a 6.02709395\n_cell_length_b 6.027093950000001\n_cell_length_c 6.027093950000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999994 1.0000\n Ba Ba2 1.0 0.75 0.7499999999999999 0.75 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7368649999999999 0.736865 0.263135 1.0000\n O O2 1.0 0.7368649999999999 0.2631350000000001 0.736865 1.0000\n O O3 1.0 0.263135 0.736865 0.263135 1.0000\n O O4 1.0 0.7368649999999999 0.263135 0.263135 1.0000\n O O5 1.0 0.26313499999999995 0.2631350000000001 0.736865 1.0000\n O O6 1.0 0.26313500000000023 0.736865 0.736865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2DySbO6Y\n_chemical_formula_sum \"Ba2 Dy1 Sb1 O6 Y1\"\n_cell_length_a 6.02709395\n_cell_length_b 6.027093950000001\n_cell_length_c 6.027093950000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999994 1.0000\n Ba Ba2 1.0 0.75 0.7499999999999999 0.75 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7368649999999999 0.736865 0.263135 1.0000\n O O2 1.0 0.7368649999999999 0.2631350000000001 0.736865 1.0000\n O O3 1.0 0.263135 0.736865 0.263135 1.0000\n O O4 1.0 0.7368649999999999 0.263135 0.263135 1.0000\n O O5 1.0 0.26313499999999995 0.2631350000000001 0.736865 1.0000\n O O6 1.0 0.26313500000000023 0.736865 0.736865 1.0000\n Y Y1 1.0 0.6199999999999999 0.62 0.62 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b72e5b67-dd01-4855-beb4-aa3da177dbf8", "mp_id": "mp-771389", "action_prompt": "Insert a Yb atom in the line between atoms at indices 17 and 50, and the inserted atom must be 0.79 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V12Bi4O32\n_chemical_formula_sum \"Li8 V12 Bi4 O32\"\n_cell_length_a 8.71215\n_cell_length_b 8.79877885\n_cell_length_c 8.80335959\n_cell_angle_alpha 89.98981681000001\n_cell_angle_beta 89.94922797\n_cell_angle_gamma 89.77499762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002567 0.000341 0.9981859999999999 1.0000\n Li Li2 1.0 0.24857799999999997 0.750103 0.250215 1.0000\n Li Li3 1.0 0.747335 0.24695299999999998 0.254296 1.0000\n Li Li4 1.0 0.5025949999999999 0.000616 0.498639 1.0000\n Li Li5 1.0 0.9967879999999999 0.502961 0.507562 1.0000\n Li Li6 1.0 0.750742 0.747181 0.746887 1.0000\n Li Li7 1.0 0.2537 0.255005 0.754453 1.0000\n Li Li8 1.0 0.49814099999999994 0.496092 0.9927390000000001 1.0000\n V V1 1.0 0.626226 0.857508 0.103841 1.0000\n V V2 1.0 0.8526679999999999 0.6023729999999999 0.125949 1.0000\n V V3 1.0 0.106949 0.37251 0.145338 1.0000\n V V4 1.0 0.609383 0.625145 0.353152 1.0000\n V V5 1.0 0.356637 0.38745499999999994 0.37546 1.0000\n V V6 1.0 0.12449399999999998 0.147511 0.395781 1.0000\n V V7 1.0 0.371282 0.6388949999999999 0.606786 1.0000\n V V8 1.0 0.146219 0.89648 0.621386 1.0000\n V V9 1.0 0.898866 0.125655 0.645422 1.0000\n V V10 1.0 0.393592 0.8736949999999998 0.856675 1.0000\n V V11 1.0 0.641738 0.110891 0.873028 1.0000\n V V12 1.0 0.8799959999999998 0.361288 0.888266 1.0000\n Bi Bi1 1.0 0.374235 0.12091799999999998 0.121033 1.0000\n Bi Bi2 1.0 0.876408 0.881032 0.376969 1.0000\n Bi Bi3 1.0 0.629066 0.37619 0.621472 1.0000\n Bi Bi4 1.0 0.125478 0.629346 0.879982 1.0000\n O O1 1.0 0.404845 0.861207 0.096091 1.0000\n O O2 1.0 0.642698 0.083734 0.095816 1.0000\n O O3 1.0 0.885707 0.376521 0.122296 1.0000\n O O4 1.0 0.844777 0.834776 0.109524 1.0000\n O O5 1.0 0.085879 0.607451 0.136512 1.0000\n O O6 1.0 0.62397 0.6266729999999998 0.129806 1.0000\n O O7 1.0 0.326452 0.390419 0.14494 1.0000\n O O8 1.0 0.111366 0.14903 0.164061 1.0000\n O O9 1.0 0.609494 0.850876 0.333608 1.0000\n O O10 1.0 0.82025 0.606276 0.367571 1.0000\n O O11 1.0 0.12588 0.37619999999999987 0.370018 1.0000\n O O12 1.0 0.585982 0.392102 0.360238 1.0000\n O O13 1.0 0.367304 0.177667 0.391452 1.0000\n O O14 1.0 0.382856 0.612247 0.374841 1.0000\n O O15 1.0 0.14003 0.9173609999999999 0.395518 1.0000\n O O16 1.0 0.882239 0.133513 0.416815 1.0000\n O O17 1.0 0.59327 0.639834 0.587026 1.0000\n O O18 1.0 0.357267 0.417378 0.601353 1.0000\n O O19 1.0 0.127147 0.122043 0.622381 1.0000\n O O20 1.0 0.15504199999999999 0.6633989999999997 0.60583 1.0000\n O O21 1.0 0.927435 0.883277 0.637078 1.0000\n O O22 1.0 0.363505 0.8723349999999997 0.621908 1.0000\n O O23 1.0 0.66168 0.108545 0.659055 1.0000\n O O24 1.0 0.889778 0.364289 0.664038 1.0000\n O O25 1.0 0.3874069999999999 0.643595 0.83213 1.0000\n O O26 1.0 0.16380299999999998 0.889545 0.854761 1.0000\n O O27 1.0 0.874293 0.137897 0.87348 1.0000\n O O28 1.0 0.414426 0.108007 0.866243 1.0000\n O O29 1.0 0.645653 0.333153 0.888874 1.0000\n O O30 1.0 0.624141 0.879273 0.878929 1.0000\n O O31 1.0 0.856753 0.573981 0.888555 1.0000\n O O32 1.0 0.105128 0.361112 0.9157320000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V12Bi4O32Yb\n_chemical_formula_sum \"Li8 V12 Bi4 O32 Yb1\"\n_cell_length_a 8.71215\n_cell_length_b 8.79877885\n_cell_length_c 8.80335959\n_cell_angle_alpha 89.98981681000001\n_cell_angle_beta 89.94922797\n_cell_angle_gamma 89.77499762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002567 0.000341 0.9981859999999999 1.0000\n Li Li2 1.0 0.24857799999999997 0.750103 0.250215 1.0000\n Li Li3 1.0 0.747335 0.24695299999999998 0.254296 1.0000\n Li Li4 1.0 0.5025949999999999 0.000616 0.498639 1.0000\n Li Li5 1.0 0.9967879999999999 0.502961 0.507562 1.0000\n Li Li6 1.0 0.750742 0.747181 0.746887 1.0000\n Li Li7 1.0 0.2537 0.255005 0.754453 1.0000\n Li Li8 1.0 0.49814099999999994 0.496092 0.9927390000000001 1.0000\n V V1 1.0 0.626226 0.857508 0.103841 1.0000\n V V2 1.0 0.8526679999999999 0.6023729999999999 0.125949 1.0000\n V V3 1.0 0.106949 0.37251 0.145338 1.0000\n V V4 1.0 0.609383 0.625145 0.353152 1.0000\n V V5 1.0 0.356637 0.38745499999999994 0.37546 1.0000\n V V6 1.0 0.12449399999999998 0.147511 0.395781 1.0000\n V V7 1.0 0.371282 0.6388949999999999 0.606786 1.0000\n V V8 1.0 0.146219 0.89648 0.621386 1.0000\n V V9 1.0 0.898866 0.125655 0.645422 1.0000\n V V10 1.0 0.393592 0.8736949999999998 0.856675 1.0000\n V V11 1.0 0.641738 0.110891 0.873028 1.0000\n V V12 1.0 0.8799959999999998 0.361288 0.888266 1.0000\n Bi Bi1 1.0 0.374235 0.12091799999999998 0.121033 1.0000\n Bi Bi2 1.0 0.876408 0.881032 0.376969 1.0000\n Bi Bi3 1.0 0.629066 0.37619 0.621472 1.0000\n Bi Bi4 1.0 0.125478 0.629346 0.879982 1.0000\n O O1 1.0 0.404845 0.861207 0.096091 1.0000\n O O2 1.0 0.642698 0.083734 0.095816 1.0000\n O O3 1.0 0.885707 0.376521 0.122296 1.0000\n O O4 1.0 0.844777 0.834776 0.109524 1.0000\n O O5 1.0 0.085879 0.607451 0.136512 1.0000\n O O6 1.0 0.62397 0.6266729999999998 0.129806 1.0000\n O O7 1.0 0.326452 0.390419 0.14494 1.0000\n O O8 1.0 0.111366 0.14903 0.164061 1.0000\n O O9 1.0 0.609494 0.850876 0.333608 1.0000\n O O10 1.0 0.82025 0.606276 0.367571 1.0000\n O O11 1.0 0.12588 0.37619999999999987 0.370018 1.0000\n O O12 1.0 0.585982 0.392102 0.360238 1.0000\n O O13 1.0 0.367304 0.177667 0.391452 1.0000\n O O14 1.0 0.382856 0.612247 0.374841 1.0000\n O O15 1.0 0.14003 0.9173609999999999 0.395518 1.0000\n O O16 1.0 0.882239 0.133513 0.416815 1.0000\n O O17 1.0 0.59327 0.639834 0.587026 1.0000\n O O18 1.0 0.357267 0.417378 0.601353 1.0000\n O O19 1.0 0.127147 0.122043 0.622381 1.0000\n O O20 1.0 0.15504199999999999 0.6633989999999997 0.60583 1.0000\n O O21 1.0 0.927435 0.883277 0.637078 1.0000\n O O22 1.0 0.363505 0.8723349999999997 0.621908 1.0000\n O O23 1.0 0.66168 0.108545 0.659055 1.0000\n O O24 1.0 0.889778 0.364289 0.664038 1.0000\n O O25 1.0 0.3874069999999999 0.643595 0.83213 1.0000\n O O26 1.0 0.16380299999999998 0.889545 0.854761 1.0000\n O O27 1.0 0.874293 0.137897 0.87348 1.0000\n O O28 1.0 0.414426 0.108007 0.866243 1.0000\n O O29 1.0 0.645653 0.333153 0.888874 1.0000\n O O30 1.0 0.624141 0.879273 0.878929 1.0000\n O O31 1.0 0.856753 0.573981 0.888555 1.0000\n O O32 1.0 0.105128 0.361112 0.9157320000000001 1.0000\n Yb Yb1 1.0 0.443104203 0.7979078059999999 0.8584059149999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ba1f085-4985-408b-b96c-b845f1230ee4", "mp_id": "mp-6606", "action_prompt": "Insert a Os atom in the line between atoms at indices 11 and 17, and the inserted atom must be 1.28 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14\n_chemical_formula_sum \"Sr2 Y2 Si8 N14\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14Os\n_chemical_formula_sum \"Sr2 Y2 Si8 N14 Os1\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n Os Os1 1.0 0.08409335000000001 0.042046675000000006 0.40641659999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "460d04e0-cc18-46d2-a34c-c164cbfb9ed8", "mp_id": "mp-777562", "action_prompt": "Insert a Fe atom in the line between atoms at indices 25 and 28, and the inserted atom must be 1.36 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Mn3F16\n_chemical_formula_sum \"Li10 Mn3 F16\"\n_cell_length_a 10.26234743\n_cell_length_b 10.26234743\n_cell_length_c 10.26234763\n_cell_angle_alpha 34.448470730000004\n_cell_angle_beta 34.448470730000004\n_cell_angle_gamma 34.44846857999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.746051 0.25508000000000003 0.7460509999999999 1.0000\n Li Li2 1.0 0.74492 0.253949 0.2539489999999999 1.0000\n Li Li3 1.0 0.5000000000000003 7.65005147235187e-17 0.4999999999999998 1.0000\n Li Li4 1.0 0.7460510000000004 0.7460509999999999 0.2550799999999999 1.0000\n Li Li5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li7 1.0 0.25394899999999987 0.253949 0.74492 1.0000\n Li Li8 1.0 0.0 0.4999999999999999 0.4999999999999998 1.0000\n Li Li9 1.0 0.25394899999999987 0.74492 0.2539489999999999 1.0000\n Li Li10 1.0 0.25508000000000003 0.7460510000000001 0.7460509999999999 1.0000\n Mn Mn1 1.0 0.19171800000000003 0.19171800000000003 0.19171799999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.808282 0.808282 0.8082819999999998 1.0000\n F F1 1.0 0.630328 0.12306999999999998 0.12307 1.0000\n F F2 1.0 0.12307000000000005 0.12307 0.630328 1.0000\n F F3 1.0 0.12039300000000004 0.120393 0.120393 1.0000\n F F4 1.0 0.605633 0.15695399999999998 0.605633 1.0000\n F F5 1.0 0.8430460000000002 0.3943670000000001 0.39436699999999997 1.0000\n F F6 1.0 0.12307000000000004 0.630328 0.12307 1.0000\n F F7 1.0 0.3943670000000001 0.394367 0.843046 1.0000\n F F8 1.0 0.37237600000000004 0.3723760000000001 0.3723759999999999 1.0000\n F F9 1.0 0.6276239999999998 0.6276240000000001 0.627624 1.0000\n F F10 1.0 0.605633 0.605633 0.156954 1.0000\n F F11 1.0 0.8769300000000003 0.3696719999999998 0.87693 1.0000\n F F12 1.0 0.15695400000000007 0.605633 0.605633 1.0000\n F F13 1.0 0.39436700000000025 0.843046 0.39436699999999997 1.0000\n F F14 1.0 0.8796070000000004 0.879607 0.8796069999999999 1.0000\n F F15 1.0 0.8769300000000001 0.87693 0.369672 1.0000\n F F16 1.0 0.3696720000000003 0.8769299999999999 0.87693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Mn3F16Fe\n_chemical_formula_sum \"Li10 Mn3 F16 Fe1\"\n_cell_length_a 10.26234743\n_cell_length_b 10.26234743\n_cell_length_c 10.26234763\n_cell_angle_alpha 34.448470730000004\n_cell_angle_beta 34.448470730000004\n_cell_angle_gamma 34.44846857999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.746051 0.25508000000000003 0.7460509999999999 1.0000\n Li Li2 1.0 0.74492 0.253949 0.2539489999999999 1.0000\n Li Li3 1.0 0.5000000000000003 7.65005147235187e-17 0.4999999999999998 1.0000\n Li Li4 1.0 0.7460510000000004 0.7460509999999999 0.2550799999999999 1.0000\n Li Li5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li7 1.0 0.25394899999999987 0.253949 0.74492 1.0000\n Li Li8 1.0 0.0 0.4999999999999999 0.4999999999999998 1.0000\n Li Li9 1.0 0.25394899999999987 0.74492 0.2539489999999999 1.0000\n Li Li10 1.0 0.25508000000000003 0.7460510000000001 0.7460509999999999 1.0000\n Mn Mn1 1.0 0.19171800000000003 0.19171800000000003 0.19171799999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.808282 0.808282 0.8082819999999998 1.0000\n F F1 1.0 0.630328 0.12306999999999998 0.12307 1.0000\n F F2 1.0 0.12307000000000005 0.12307 0.630328 1.0000\n F F3 1.0 0.12039300000000004 0.120393 0.120393 1.0000\n F F4 1.0 0.605633 0.15695399999999998 0.605633 1.0000\n F F5 1.0 0.8430460000000002 0.3943670000000001 0.39436699999999997 1.0000\n F F6 1.0 0.12307000000000004 0.630328 0.12307 1.0000\n F F7 1.0 0.3943670000000001 0.394367 0.843046 1.0000\n F F8 1.0 0.37237600000000004 0.3723760000000001 0.3723759999999999 1.0000\n F F9 1.0 0.6276239999999998 0.6276240000000001 0.627624 1.0000\n F F10 1.0 0.605633 0.605633 0.156954 1.0000\n F F11 1.0 0.8769300000000003 0.3696719999999998 0.87693 1.0000\n F F12 1.0 0.15695400000000007 0.605633 0.605633 1.0000\n F F13 1.0 0.39436700000000025 0.843046 0.39436699999999997 1.0000\n F F14 1.0 0.8796070000000004 0.879607 0.8796069999999999 1.0000\n F F15 1.0 0.8769300000000001 0.87693 0.369672 1.0000\n F F16 1.0 0.3696720000000003 0.8769299999999999 0.87693 1.0000\n Fe Fe1 1.0 0.38769935000000033 0.8521946799999999 0.52465901 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8209180-9787-4754-9381-d2be81948ddd", "mp_id": "mp-554409", "action_prompt": "Insert a Te atom in the line between atoms at indices 58 and 11, and the inserted atom must be 5.55 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na14Fe8P12O48\n_chemical_formula_sum \"Na14 Fe8 P12 O48\"\n_cell_length_a 9.8960954\n_cell_length_b 9.8960954\n_cell_length_c 9.896095039999999\n_cell_angle_alpha 86.67409009\n_cell_angle_beta 86.67409009\n_cell_angle_gamma 86.67408996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.21727100000000005 0.651233 0.467279 1.0000\n Na Na2 1.0 0.7827290000000001 0.348767 0.532721 1.0000\n Na Na3 1.0 0.532721 0.7827290000000001 0.348767 1.0000\n Na Na4 1.0 0.9672789999999999 0.151233 0.717271 1.0000\n Na Na5 1.0 0.651233 0.467279 0.21727100000000002 1.0000\n Na Na6 1.0 0.467279 0.21727100000000002 0.651233 1.0000\n Na Na7 1.0 0.348767 0.532721 0.782729 1.0000\n Na Na8 1.0 0.282729 0.03272099999999999 0.8487670000000002 1.0000\n Na Na9 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Na Na10 1.0 0.848767 0.282729 0.032721 1.0000\n Na Na11 1.0 0.03272099999999999 0.848767 0.282729 1.0000\n Na Na12 1.0 0.717271 0.9672790000000001 0.15123300000000003 1.0000\n Na Na13 1.0 0.15123299999999998 0.717271 0.9672790000000001 1.0000\n Na Na14 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.028366999999999996 0.471633 0.25 1.0000\n Fe Fe2 1.0 0.9716330000000001 0.528367 0.75 1.0000\n Fe Fe3 1.0 0.471633 0.25 0.028367000000000007 1.0000\n Fe Fe4 1.0 0.528367 0.75 0.971633 1.0000\n Fe Fe5 1.0 0.25 0.028367 0.471633 1.0000\n Fe Fe6 1.0 0.75 0.75 0.75 1.0000\n Fe Fe7 1.0 0.7499999999999999 0.971633 0.528367 1.0000\n Fe Fe8 1.0 0.25 0.25 0.25 1.0000\n P P1 1.0 0.343626 0.55096 0.172553 1.0000\n P P2 1.0 0.8274469999999998 0.656374 0.44904 1.0000\n P P3 1.0 0.55096 0.172553 0.343626 1.0000\n P P4 1.0 0.672553 0.050960000000000005 0.843626 1.0000\n P P5 1.0 0.172553 0.343626 0.55096 1.0000\n P P6 1.0 0.15637400000000004 0.327447 0.94904 1.0000\n P P7 1.0 0.9490399999999999 0.156374 0.327447 1.0000\n P P8 1.0 0.656374 0.44904 0.8274470000000002 1.0000\n P P9 1.0 0.843626 0.672553 0.05096 1.0000\n P P10 1.0 0.05095999999999999 0.8436260000000001 0.672553 1.0000\n P P11 1.0 0.4490399999999999 0.8274470000000002 0.656374 1.0000\n P P12 1.0 0.327447 0.94904 0.156374 1.0000\n O O1 1.0 0.3883710000000001 0.614834 0.030528 1.0000\n O O2 1.0 0.402267 0.7117880000000001 0.578399 1.0000\n O O3 1.0 0.375133 0.391787 0.168231 1.0000\n O O4 1.0 0.168231 0.37513300000000005 0.39178700000000005 1.0000\n O O5 1.0 0.08558800000000001 0.688357 0.693605 1.0000\n O O6 1.0 0.788212 0.09773299999999999 0.9216010000000001 1.0000\n O O7 1.0 0.211788 0.902267 0.078399 1.0000\n O O8 1.0 0.114834 0.8883710000000001 0.530528 1.0000\n O O9 1.0 0.611629 0.3851660000000001 0.969472 1.0000\n O O10 1.0 0.614834 0.030528000000000013 0.3883710000000001 1.0000\n O O11 1.0 0.9694719999999999 0.611629 0.385166 1.0000\n O O12 1.0 0.18835699999999997 0.585588 0.193605 1.0000\n O O13 1.0 0.3317689999999999 0.108213 0.124867 1.0000\n O O14 1.0 0.688357 0.6936050000000001 0.085588 1.0000\n O O15 1.0 0.414412 0.8063950000000002 0.811643 1.0000\n O O16 1.0 0.09773300000000001 0.921601 0.788212 1.0000\n O O17 1.0 0.811643 0.41441200000000006 0.806395 1.0000\n O O18 1.0 0.914412 0.311643 0.306395 1.0000\n O O19 1.0 0.8851659999999999 0.111629 0.46947200000000006 1.0000\n O O20 1.0 0.902267 0.078399 0.21178800000000003 1.0000\n O O21 1.0 0.306395 0.914412 0.311643 1.0000\n O O22 1.0 0.5783989999999999 0.40226700000000004 0.7117880000000001 1.0000\n O O23 1.0 0.111629 0.46947200000000006 0.885166 1.0000\n O O24 1.0 0.6082129999999999 0.8317690000000001 0.624867 1.0000\n O O25 1.0 0.03052799999999999 0.3883710000000002 0.614834 1.0000\n O O26 1.0 0.831769 0.624867 0.608213 1.0000\n O O27 1.0 0.10821299999999998 0.12486700000000002 0.331769 1.0000\n O O28 1.0 0.888371 0.530528 0.114834 1.0000\n O O29 1.0 0.12486699999999999 0.331769 0.10821300000000002 1.0000\n O O30 1.0 0.46947200000000006 0.8851660000000002 0.111629 1.0000\n O O31 1.0 0.07839899999999997 0.21178800000000003 0.902267 1.0000\n O O32 1.0 0.311643 0.306395 0.914412 1.0000\n O O33 1.0 0.42160100000000006 0.597733 0.288212 1.0000\n O O34 1.0 0.530528 0.114834 0.888371 1.0000\n O O35 1.0 0.624867 0.608213 0.831769 1.0000\n O O36 1.0 0.597733 0.288212 0.42160100000000006 1.0000\n O O37 1.0 0.9216009999999999 0.788212 0.09773300000000001 1.0000\n O O38 1.0 0.2882119999999999 0.421601 0.597733 1.0000\n O O39 1.0 0.711788 0.578399 0.4022670000000001 1.0000\n O O40 1.0 0.668231 0.8917870000000001 0.875133 1.0000\n O O41 1.0 0.19360499999999997 0.188357 0.585588 1.0000\n O O42 1.0 0.693605 0.08558799999999998 0.688357 1.0000\n O O43 1.0 0.38516600000000006 0.9694720000000001 0.611629 1.0000\n O O44 1.0 0.39178700000000005 0.168231 0.375133 1.0000\n O O45 1.0 0.8063949999999999 0.8116430000000001 0.41441200000000006 1.0000\n O O46 1.0 0.585588 0.19360499999999997 0.188357 1.0000\n O O47 1.0 0.8751329999999998 0.668231 0.891787 1.0000\n O O48 1.0 0.8917869999999999 0.875133 0.668231 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na14Fe8P12O48Te\n_chemical_formula_sum \"Na14 Fe8 P12 O48 Te1\"\n_cell_length_a 9.8960954\n_cell_length_b 9.8960954\n_cell_length_c 9.896095039999999\n_cell_angle_alpha 86.67409009\n_cell_angle_beta 86.67409009\n_cell_angle_gamma 86.67408996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.21727100000000005 0.651233 0.467279 1.0000\n Na Na2 1.0 0.7827290000000001 0.348767 0.532721 1.0000\n Na Na3 1.0 0.532721 0.7827290000000001 0.348767 1.0000\n Na Na4 1.0 0.9672789999999999 0.151233 0.717271 1.0000\n Na Na5 1.0 0.651233 0.467279 0.21727100000000002 1.0000\n Na Na6 1.0 0.467279 0.21727100000000002 0.651233 1.0000\n Na Na7 1.0 0.348767 0.532721 0.782729 1.0000\n Na Na8 1.0 0.282729 0.03272099999999999 0.8487670000000002 1.0000\n Na Na9 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Na Na10 1.0 0.848767 0.282729 0.032721 1.0000\n Na Na11 1.0 0.03272099999999999 0.848767 0.282729 1.0000\n Na Na12 1.0 0.717271 0.9672790000000001 0.15123300000000003 1.0000\n Na Na13 1.0 0.15123299999999998 0.717271 0.9672790000000001 1.0000\n Na Na14 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.028366999999999996 0.471633 0.25 1.0000\n Fe Fe2 1.0 0.9716330000000001 0.528367 0.75 1.0000\n Fe Fe3 1.0 0.471633 0.25 0.028367000000000007 1.0000\n Fe Fe4 1.0 0.528367 0.75 0.971633 1.0000\n Fe Fe5 1.0 0.25 0.028367 0.471633 1.0000\n Fe Fe6 1.0 0.75 0.75 0.75 1.0000\n Fe Fe7 1.0 0.7499999999999999 0.971633 0.528367 1.0000\n Fe Fe8 1.0 0.25 0.25 0.25 1.0000\n P P1 1.0 0.343626 0.55096 0.172553 1.0000\n P P2 1.0 0.8274469999999998 0.656374 0.44904 1.0000\n P P3 1.0 0.55096 0.172553 0.343626 1.0000\n P P4 1.0 0.672553 0.050960000000000005 0.843626 1.0000\n P P5 1.0 0.172553 0.343626 0.55096 1.0000\n P P6 1.0 0.15637400000000004 0.327447 0.94904 1.0000\n P P7 1.0 0.9490399999999999 0.156374 0.327447 1.0000\n P P8 1.0 0.656374 0.44904 0.8274470000000002 1.0000\n P P9 1.0 0.843626 0.672553 0.05096 1.0000\n P P10 1.0 0.05095999999999999 0.8436260000000001 0.672553 1.0000\n P P11 1.0 0.4490399999999999 0.8274470000000002 0.656374 1.0000\n P P12 1.0 0.327447 0.94904 0.156374 1.0000\n O O1 1.0 0.3883710000000001 0.614834 0.030528 1.0000\n O O2 1.0 0.402267 0.7117880000000001 0.578399 1.0000\n O O3 1.0 0.375133 0.391787 0.168231 1.0000\n O O4 1.0 0.168231 0.37513300000000005 0.39178700000000005 1.0000\n O O5 1.0 0.08558800000000001 0.688357 0.693605 1.0000\n O O6 1.0 0.788212 0.09773299999999999 0.9216010000000001 1.0000\n O O7 1.0 0.211788 0.902267 0.078399 1.0000\n O O8 1.0 0.114834 0.8883710000000001 0.530528 1.0000\n O O9 1.0 0.611629 0.3851660000000001 0.969472 1.0000\n O O10 1.0 0.614834 0.030528000000000013 0.3883710000000001 1.0000\n O O11 1.0 0.9694719999999999 0.611629 0.385166 1.0000\n O O12 1.0 0.18835699999999997 0.585588 0.193605 1.0000\n O O13 1.0 0.3317689999999999 0.108213 0.124867 1.0000\n O O14 1.0 0.688357 0.6936050000000001 0.085588 1.0000\n O O15 1.0 0.414412 0.8063950000000002 0.811643 1.0000\n O O16 1.0 0.09773300000000001 0.921601 0.788212 1.0000\n O O17 1.0 0.811643 0.41441200000000006 0.806395 1.0000\n O O18 1.0 0.914412 0.311643 0.306395 1.0000\n O O19 1.0 0.8851659999999999 0.111629 0.46947200000000006 1.0000\n O O20 1.0 0.902267 0.078399 0.21178800000000003 1.0000\n O O21 1.0 0.306395 0.914412 0.311643 1.0000\n O O22 1.0 0.5783989999999999 0.40226700000000004 0.7117880000000001 1.0000\n O O23 1.0 0.111629 0.46947200000000006 0.885166 1.0000\n O O24 1.0 0.6082129999999999 0.8317690000000001 0.624867 1.0000\n O O25 1.0 0.03052799999999999 0.3883710000000002 0.614834 1.0000\n O O26 1.0 0.831769 0.624867 0.608213 1.0000\n O O27 1.0 0.10821299999999998 0.12486700000000002 0.331769 1.0000\n O O28 1.0 0.888371 0.530528 0.114834 1.0000\n O O29 1.0 0.12486699999999999 0.331769 0.10821300000000002 1.0000\n O O30 1.0 0.46947200000000006 0.8851660000000002 0.111629 1.0000\n O O31 1.0 0.07839899999999997 0.21178800000000003 0.902267 1.0000\n O O32 1.0 0.311643 0.306395 0.914412 1.0000\n O O33 1.0 0.42160100000000006 0.597733 0.288212 1.0000\n O O34 1.0 0.530528 0.114834 0.888371 1.0000\n O O35 1.0 0.624867 0.608213 0.831769 1.0000\n O O36 1.0 0.597733 0.288212 0.42160100000000006 1.0000\n O O37 1.0 0.9216009999999999 0.788212 0.09773300000000001 1.0000\n O O38 1.0 0.2882119999999999 0.421601 0.597733 1.0000\n O O39 1.0 0.711788 0.578399 0.4022670000000001 1.0000\n O O40 1.0 0.668231 0.8917870000000001 0.875133 1.0000\n O O41 1.0 0.19360499999999997 0.188357 0.585588 1.0000\n O O42 1.0 0.693605 0.08558799999999998 0.688357 1.0000\n O O43 1.0 0.38516600000000006 0.9694720000000001 0.611629 1.0000\n O O44 1.0 0.39178700000000005 0.168231 0.375133 1.0000\n O O45 1.0 0.8063949999999999 0.8116430000000001 0.41441200000000006 1.0000\n O O46 1.0 0.585588 0.19360499999999997 0.188357 1.0000\n O O47 1.0 0.8751329999999998 0.668231 0.891787 1.0000\n O O48 1.0 0.8917869999999999 0.875133 0.668231 1.0000\n Te Te1 1.0 0.41579082300000014 0.7131383880000001 0.354753839 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "996fdd20-add9-4bb1-8fa5-8879ae4d5a3c", "mp_id": "mp-756993", "action_prompt": "Insert a Y atom in the line between atoms at indices 5 and 7, and the inserted atom must be 1.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co2P4O14\n_chemical_formula_sum \"Li4 Co2 P4 O14\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co2P4O14Y\n_chemical_formula_sum \"Li4 Co2 P4 O14 Y1\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n Y Y1 1.0 0.05669065600000001 0.20520691 0.9181987539999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49ba002f-43b7-48b7-bd4c-1a47ca7ce7e6", "mp_id": "mp-1019520", "action_prompt": "Insert a K atom in the line between atoms at indices 25 and 8, and the inserted atom must be 1.41 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Ca4Si4N12\n_chemical_formula_sum \"Ba6 Ca4 Si4 N12\"\n_cell_length_a 6.13164704\n_cell_length_b 6.13164704\n_cell_length_c 13.44096987\n_cell_angle_alpha 80.18250428\n_cell_angle_beta 80.18250428\n_cell_angle_gamma 68.29839738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5966099999999998 0.40339 0.75 1.0000\n Ba Ba2 1.0 0.40339000000000014 0.5966099999999999 0.25 1.0000\n Ba Ba3 1.0 0.20255900000000016 0.6786609999999997 0.992652 1.0000\n Ba Ba4 1.0 0.32133899999999993 0.797441 0.507348 1.0000\n Ba Ba5 1.0 0.7974409999999998 0.321339 0.007348 1.0000\n Ba Ba6 1.0 0.6786609999999997 0.20255899999999993 0.492652 1.0000\n Ca Ca1 1.0 0.909726 0.7874079999999999 0.718527 1.0000\n Ca Ca2 1.0 0.21259199999999998 0.09027400000000001 0.781473 1.0000\n Ca Ca3 1.0 0.09027400000000001 0.21259199999999998 0.281473 1.0000\n Ca Ca4 1.0 0.787408 0.9097259999999998 0.218527 1.0000\n Si Si1 1.0 0.07215500000000002 0.369447 0.579549 1.0000\n Si Si2 1.0 0.6305529999999996 0.927845 0.920451 1.0000\n Si Si3 1.0 0.9278449999999998 0.630553 0.4204510000000001 1.0000\n Si Si4 1.0 0.369447 0.072155 0.079549 1.0000\n N N1 1.0 0.01681900000000004 0.10959500000000001 0.6300599999999998 1.0000\n N N2 1.0 0.8904049999999999 0.9831809999999997 0.86994 1.0000\n N N3 1.0 0.9831809999999999 0.8904049999999999 0.36994 1.0000\n N N4 1.0 0.109595 0.016819 0.13006 1.0000\n N N5 1.0 0.8033709999999998 0.622128 0.553954 1.0000\n N N6 1.0 0.3778720000000002 0.196629 0.946046 1.0000\n N N7 1.0 0.1966289999999999 0.377872 0.446046 1.0000\n N N8 1.0 0.6221280000000001 0.8033709999999997 0.053954 1.0000\n N N9 1.0 0.230129 0.43441499999999994 0.660671 1.0000\n N N10 1.0 0.565585 0.769871 0.839329 1.0000\n N N11 1.0 0.769871 0.565585 0.339329 1.0000\n N N12 1.0 0.43441499999999994 0.23012899999999994 0.160671 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Ca4Si4N12K\n_chemical_formula_sum \"Ba6 Ca4 Si4 N12 K1\"\n_cell_length_a 6.13164704\n_cell_length_b 6.13164704\n_cell_length_c 13.44096987\n_cell_angle_alpha 80.18250428\n_cell_angle_beta 80.18250428\n_cell_angle_gamma 68.29839738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5966099999999998 0.40339 0.75 1.0000\n Ba Ba2 1.0 0.40339000000000014 0.5966099999999999 0.25 1.0000\n Ba Ba3 1.0 0.20255900000000016 0.6786609999999997 0.992652 1.0000\n Ba Ba4 1.0 0.32133899999999993 0.797441 0.507348 1.0000\n Ba Ba5 1.0 0.7974409999999998 0.321339 0.007348 1.0000\n Ba Ba6 1.0 0.6786609999999997 0.20255899999999993 0.492652 1.0000\n Ca Ca1 1.0 0.909726 0.7874079999999999 0.718527 1.0000\n Ca Ca2 1.0 0.21259199999999998 0.09027400000000001 0.781473 1.0000\n Ca Ca3 1.0 0.09027400000000001 0.21259199999999998 0.281473 1.0000\n Ca Ca4 1.0 0.787408 0.9097259999999998 0.218527 1.0000\n Si Si1 1.0 0.07215500000000002 0.369447 0.579549 1.0000\n Si Si2 1.0 0.6305529999999996 0.927845 0.920451 1.0000\n Si Si3 1.0 0.9278449999999998 0.630553 0.4204510000000001 1.0000\n Si Si4 1.0 0.369447 0.072155 0.079549 1.0000\n N N1 1.0 0.01681900000000004 0.10959500000000001 0.6300599999999998 1.0000\n N N2 1.0 0.8904049999999999 0.9831809999999997 0.86994 1.0000\n N N3 1.0 0.9831809999999999 0.8904049999999999 0.36994 1.0000\n N N4 1.0 0.109595 0.016819 0.13006 1.0000\n N N5 1.0 0.8033709999999998 0.622128 0.553954 1.0000\n N N6 1.0 0.3778720000000002 0.196629 0.946046 1.0000\n N N7 1.0 0.1966289999999999 0.377872 0.446046 1.0000\n N N8 1.0 0.6221280000000001 0.8033709999999997 0.053954 1.0000\n N N9 1.0 0.230129 0.43441499999999994 0.660671 1.0000\n N N10 1.0 0.565585 0.769871 0.839329 1.0000\n N N11 1.0 0.769871 0.565585 0.339329 1.0000\n N N12 1.0 0.43441499999999994 0.23012899999999994 0.160671 1.0000\n K K1 1.0 0.236878066 0.22006276199999997 0.23001134799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e653a0f9-27b6-4bd3-ab7c-7196cc17ced2", "mp_id": "mp-1023076", "action_prompt": "Insert a Rf atom in the line between atoms at indices 0 and 8, and the inserted atom must be 1.41 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg12Mn2\n_chemical_formula_sum \"Rb2 Mg12 Mn2\"\n_cell_length_a 5.047298\n_cell_length_b 6.619425\n_cell_length_c 12.113575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.49999999999999994 0.49999999999999983 0.171005 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.671005 1.0000\n Mg Mg1 1.0 0.0 0.780546 0.060728 1.0000\n Mg Mg2 1.0 0.0 0.219454 0.060728 1.0000\n Mg Mg3 1.0 0.0 0.0 0.333843 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.275999 0.411551 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.724001 0.411551 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.174517 1.0000\n Mg Mg7 1.0 0.0 0.280546 0.560728 1.0000\n Mg Mg8 1.0 0.0 0.7194539999999997 0.560728 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999983 0.833843 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7759989999999998 0.911551 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22400099999999992 0.911551 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999983 0.6745169999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999983 0.376076 1.0000\n Mn Mn2 1.0 0.0 0.0 0.876076 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg12Mn2Rf\n_chemical_formula_sum \"Rb2 Mg12 Mn2 Rf1\"\n_cell_length_a 5.047298\n_cell_length_b 6.619425\n_cell_length_c 12.113575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.49999999999999994 0.49999999999999983 0.171005 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.671005 1.0000\n Mg Mg1 1.0 0.0 0.780546 0.060728 1.0000\n Mg Mg2 1.0 0.0 0.219454 0.060728 1.0000\n Mg Mg3 1.0 0.0 0.0 0.333843 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.275999 0.411551 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.724001 0.411551 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.174517 1.0000\n Mg Mg7 1.0 0.0 0.280546 0.560728 1.0000\n Mg Mg8 1.0 0.0 0.7194539999999997 0.560728 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999983 0.833843 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7759989999999998 0.911551 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22400099999999992 0.911551 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999983 0.6745169999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999983 0.376076 1.0000\n Mn Mn2 1.0 0.0 0.0 0.876076 1.0000\n Rf Rf1 1.0 0.37299999999999994 0.44425868399999985 0.269994642 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51052559-1559-46bd-880d-0be22c7af337", "mp_id": "mp-35143", "action_prompt": "Insert a Es atom in the line between atoms at indices 7 and 3, and the inserted atom must be 2.44 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb2S6\n_chemical_formula_sum \"Ba2 Nb2 S6\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb2S6Es\n_chemical_formula_sum \"Ba2 Nb2 S6 Es1\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n Es Es1 1.0 0.45961309761999997 0.36522730324 0.6385 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ee42124-ee81-4971-8efd-4ce2be0a67df", "mp_id": "mp-1226671", "action_prompt": "Insert a Cn atom in the line between atoms at indices 15 and 3, and the inserted atom must be 1.82 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4P6H22N4O18\n_chemical_formula_sum \"Co4 P6 H22 N4 O18\"\n_cell_length_a 5.43236963\n_cell_length_b 5.43236963\n_cell_length_c 19.001666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.167298 1.0000\n Co Co2 1.0 0.3333329999999998 0.6666669999999998 0.667298 1.0000\n Co Co3 1.0 0.3333329999999998 0.6666669999999998 0.823674 1.0000\n Co Co4 1.0 0.666667 0.333333 0.323674 1.0000\n P P1 1.0 0.0 0.0 0.127613 1.0000\n P P2 1.0 0.0 0.0 0.627613 1.0000\n P P3 1.0 0.0 0.0 0.8692020000000001 1.0000\n P P4 1.0 0.0 0.0 0.369202 1.0000\n P P5 1.0 0.3333329999999998 0.6666669999999998 0.26447 1.0000\n P P6 1.0 0.666667 0.333333 0.76447 1.0000\n H H1 1.0 0.21556099999999995 0.754065 0.052445 1.0000\n H H2 1.0 0.24593499999999993 0.461497 0.052445 1.0000\n H H3 1.0 0.538503 0.784439 0.052445 1.0000\n H H4 1.0 0.7540650000000001 0.215561 0.552445 1.0000\n H H5 1.0 0.784439 0.5385029999999998 0.552445 1.0000\n H H6 1.0 0.461497 0.24593499999999993 0.552445 1.0000\n H H7 1.0 0.783749 0.24543799999999996 0.948812 1.0000\n H H8 1.0 0.754562 0.538311 0.948812 1.0000\n H H9 1.0 0.461689 0.216251 0.948812 1.0000\n H H10 1.0 0.245438 0.783749 0.448812 1.0000\n H H11 1.0 0.216251 0.461689 0.448812 1.0000\n H H12 1.0 0.5383109999999999 0.7545619999999998 0.448812 1.0000\n H H13 1.0 0.3333329999999998 0.6666669999999998 0.978614 1.0000\n H H14 1.0 0.666667 0.333333 0.478614 1.0000\n H H15 1.0 0.666667 0.333333 0.022535 1.0000\n H H16 1.0 0.3333329999999998 0.6666669999999998 0.522535 1.0000\n H H17 1.0 0.0 0.0 0.201691 1.0000\n H H18 1.0 0.0 0.0 0.701691 1.0000\n H H19 1.0 0.0 0.0 0.795078 1.0000\n H H20 1.0 0.0 0.0 0.295078 1.0000\n H H21 1.0 0.666667 0.333333 0.838171 1.0000\n H H22 1.0 0.3333329999999998 0.6666669999999998 0.338171 1.0000\n N N1 1.0 0.3333329999999998 0.6666669999999998 0.033013 1.0000\n N N2 1.0 0.666667 0.333333 0.533013 1.0000\n N N3 1.0 0.666667 0.333333 0.968145 1.0000\n N N4 1.0 0.3333329999999998 0.6666669999999998 0.468145 1.0000\n O O1 1.0 0.491948 0.983536 0.24397399999999997 1.0000\n O O2 1.0 0.016463999999999937 0.5084119999999999 0.24397399999999997 1.0000\n O O3 1.0 0.49158799999999997 0.508052 0.24397399999999997 1.0000\n O O4 1.0 0.9835359999999997 0.491948 0.743974 1.0000\n O O5 1.0 0.508052 0.491588 0.743974 1.0000\n O O6 1.0 0.508412 0.016464 0.743974 1.0000\n O O7 1.0 0.311972 0.164189 0.101876 1.0000\n O O8 1.0 0.8358110000000001 0.147783 0.101876 1.0000\n O O9 1.0 0.852217 0.688028 0.101876 1.0000\n O O10 1.0 0.164189 0.311972 0.601876 1.0000\n O O11 1.0 0.6880280000000001 0.8522169999999999 0.601876 1.0000\n O O12 1.0 0.14778299999999983 0.8358109999999999 0.601876 1.0000\n O O13 1.0 0.6896200000000001 0.839471 0.894025 1.0000\n O O14 1.0 0.16052899999999987 0.8501499999999996 0.894025 1.0000\n O O15 1.0 0.14985 0.31038 0.894025 1.0000\n O O16 1.0 0.839471 0.68962 0.394025 1.0000\n O O17 1.0 0.31038 0.14985 0.394025 1.0000\n O O18 1.0 0.8501500000000001 0.160529 0.394025 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4P6H22N4O18Cn\n_chemical_formula_sum \"Co4 P6 H22 N4 O18 Cn1\"\n_cell_length_a 5.43236963\n_cell_length_b 5.43236963\n_cell_length_c 19.001666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.167298 1.0000\n Co Co2 1.0 0.3333329999999998 0.6666669999999998 0.667298 1.0000\n Co Co3 1.0 0.3333329999999998 0.6666669999999998 0.823674 1.0000\n Co Co4 1.0 0.666667 0.333333 0.323674 1.0000\n P P1 1.0 0.0 0.0 0.127613 1.0000\n P P2 1.0 0.0 0.0 0.627613 1.0000\n P P3 1.0 0.0 0.0 0.8692020000000001 1.0000\n P P4 1.0 0.0 0.0 0.369202 1.0000\n P P5 1.0 0.3333329999999998 0.6666669999999998 0.26447 1.0000\n P P6 1.0 0.666667 0.333333 0.76447 1.0000\n H H1 1.0 0.21556099999999995 0.754065 0.052445 1.0000\n H H2 1.0 0.24593499999999993 0.461497 0.052445 1.0000\n H H3 1.0 0.538503 0.784439 0.052445 1.0000\n H H4 1.0 0.7540650000000001 0.215561 0.552445 1.0000\n H H5 1.0 0.784439 0.5385029999999998 0.552445 1.0000\n H H6 1.0 0.461497 0.24593499999999993 0.552445 1.0000\n H H7 1.0 0.783749 0.24543799999999996 0.948812 1.0000\n H H8 1.0 0.754562 0.538311 0.948812 1.0000\n H H9 1.0 0.461689 0.216251 0.948812 1.0000\n H H10 1.0 0.245438 0.783749 0.448812 1.0000\n H H11 1.0 0.216251 0.461689 0.448812 1.0000\n H H12 1.0 0.5383109999999999 0.7545619999999998 0.448812 1.0000\n H H13 1.0 0.3333329999999998 0.6666669999999998 0.978614 1.0000\n H H14 1.0 0.666667 0.333333 0.478614 1.0000\n H H15 1.0 0.666667 0.333333 0.022535 1.0000\n H H16 1.0 0.3333329999999998 0.6666669999999998 0.522535 1.0000\n H H17 1.0 0.0 0.0 0.201691 1.0000\n H H18 1.0 0.0 0.0 0.701691 1.0000\n H H19 1.0 0.0 0.0 0.795078 1.0000\n H H20 1.0 0.0 0.0 0.295078 1.0000\n H H21 1.0 0.666667 0.333333 0.838171 1.0000\n H H22 1.0 0.3333329999999998 0.6666669999999998 0.338171 1.0000\n N N1 1.0 0.3333329999999998 0.6666669999999998 0.033013 1.0000\n N N2 1.0 0.666667 0.333333 0.533013 1.0000\n N N3 1.0 0.666667 0.333333 0.968145 1.0000\n N N4 1.0 0.3333329999999998 0.6666669999999998 0.468145 1.0000\n O O1 1.0 0.491948 0.983536 0.24397399999999997 1.0000\n O O2 1.0 0.016463999999999937 0.5084119999999999 0.24397399999999997 1.0000\n O O3 1.0 0.49158799999999997 0.508052 0.24397399999999997 1.0000\n O O4 1.0 0.9835359999999997 0.491948 0.743974 1.0000\n O O5 1.0 0.508052 0.491588 0.743974 1.0000\n O O6 1.0 0.508412 0.016464 0.743974 1.0000\n O O7 1.0 0.311972 0.164189 0.101876 1.0000\n O O8 1.0 0.8358110000000001 0.147783 0.101876 1.0000\n O O9 1.0 0.852217 0.688028 0.101876 1.0000\n O O10 1.0 0.164189 0.311972 0.601876 1.0000\n O O11 1.0 0.6880280000000001 0.8522169999999999 0.601876 1.0000\n O O12 1.0 0.14778299999999983 0.8358109999999999 0.601876 1.0000\n O O13 1.0 0.6896200000000001 0.839471 0.894025 1.0000\n O O14 1.0 0.16052899999999987 0.8501499999999996 0.894025 1.0000\n O O15 1.0 0.14985 0.31038 0.894025 1.0000\n O O16 1.0 0.839471 0.68962 0.394025 1.0000\n O O17 1.0 0.31038 0.14985 0.394025 1.0000\n O O18 1.0 0.8501500000000001 0.160529 0.394025 1.0000\n Cn Cn1 1.0 0.54541153 0.28168078199999996 0.45887766100000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93757c3c-7ddf-4f48-9079-b6550e2de3fa", "mp_id": "mp-1188153", "action_prompt": "Insert a Mn atom in the line between atoms at indices 8 and 2, and the inserted atom must be 1.90 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti10Ga6\n_chemical_formula_sum \"Ti10 Ga6\"\n_cell_length_a 4.976478\n_cell_length_b 7.67882184\n_cell_length_c 7.67882184\n_cell_angle_alpha 83.97275885000002\n_cell_angle_beta 71.09263475\n_cell_angle_gamma 71.09263475\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7227459999999999 0.8546070000000003 0.699902 1.0000\n Ti Ti2 1.0 0.277254 0.145393 0.300098 1.0000\n Ti Ti3 1.0 0.7772540000000001 0.300098 0.145393 1.0000\n Ti Ti4 1.0 0.22274599999999978 0.699902 0.8546070000000003 1.0000\n Ti Ti5 1.0 0.577352 0.699902 0.145393 1.0000\n Ti Ti6 1.0 0.42264799999999986 0.300098 0.8546070000000003 1.0000\n Ti Ti7 1.0 0.077352 0.145393 0.699902 1.0000\n Ti Ti8 1.0 0.9226479999999999 0.8546070000000003 0.300098 1.0000\n Ti Ti9 1.0 0.75 0.5 0.5 1.0000\n Ti Ti10 1.0 0.24999999999999997 0.5 0.5 1.0000\n Ga Ga1 1.0 0.16481100000000004 0.5 0.17037800000000008 1.0000\n Ga Ga2 1.0 0.835189 0.5 0.8296220000000003 1.0000\n Ga Ga3 1.0 0.33518899999999985 0.8296220000000003 0.5 1.0000\n Ga Ga4 1.0 0.6648110000000003 0.17037800000000008 0.5 1.0000\n Ga Ga5 1.0 0.25 0.0 0.0 1.0000\n Ga Ga6 1.0 0.75 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti10Ga6Mn\n_chemical_formula_sum \"Ti10 Ga6 Mn1\"\n_cell_length_a 4.976478\n_cell_length_b 7.67882184\n_cell_length_c 7.67882184\n_cell_angle_alpha 83.97275885000002\n_cell_angle_beta 71.09263475\n_cell_angle_gamma 71.09263475\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7227459999999999 0.8546070000000003 0.699902 1.0000\n Ti Ti2 1.0 0.277254 0.145393 0.300098 1.0000\n Ti Ti3 1.0 0.7772540000000001 0.300098 0.145393 1.0000\n Ti Ti4 1.0 0.22274599999999978 0.699902 0.8546070000000003 1.0000\n Ti Ti5 1.0 0.577352 0.699902 0.145393 1.0000\n Ti Ti6 1.0 0.42264799999999986 0.300098 0.8546070000000003 1.0000\n Ti Ti7 1.0 0.077352 0.145393 0.699902 1.0000\n Ti Ti8 1.0 0.9226479999999999 0.8546070000000003 0.300098 1.0000\n Ti Ti9 1.0 0.75 0.5 0.5 1.0000\n Ti Ti10 1.0 0.24999999999999997 0.5 0.5 1.0000\n Ga Ga1 1.0 0.16481100000000004 0.5 0.17037800000000008 1.0000\n Ga Ga2 1.0 0.835189 0.5 0.8296220000000003 1.0000\n Ga Ga3 1.0 0.33518899999999985 0.8296220000000003 0.5 1.0000\n Ga Ga4 1.0 0.6648110000000003 0.17037800000000008 0.5 1.0000\n Ga Ga5 1.0 0.25 0.0 0.0 1.0000\n Ga Ga6 1.0 0.75 0.0 0.0 1.0000\n Mn Mn1 1.0 0.766107114 0.38185791799999996 0.290427263 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "978abf2b-e017-43d5-b297-bd68dfff8156", "mp_id": "mp-736701", "action_prompt": "Insert a Cl atom in the line between atoms at indices 9 and 38, and the inserted atom must be 7.81 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural P16Pt4I4O40\n_chemical_formula_sum \"P16 Pt4 I4 O40\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural P16Pt4I4O40Cl\n_chemical_formula_sum \"P16 Pt4 I4 O40 Cl1\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n Cl Cl1 1.0 0.290459556 0.651477784 0.3793901440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfb49fab-df33-46b9-a520-d373e872ee98", "mp_id": "mp-1569720", "action_prompt": "Insert a Rh atom in the line between atoms at indices 21 and 1, and the inserted atom must be 2.00 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12\n_chemical_formula_sum \"Li4 Si4 Ni2 O12\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12Rh\n_chemical_formula_sum \"Li4 Si4 Ni2 O12 Rh1\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n Rh Rh1 1.0 0.32898746400000006 0.425743536 0.3268536079999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "629b8452-97b8-47c4-a81e-70110eef9ab3", "mp_id": "mp-1028023", "action_prompt": "Insert a K atom in the line between atoms at indices 9 and 1, and the inserted atom must be 1.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14W\n_chemical_formula_sum \"Y1 Mg14 W1\"\n_cell_length_a 6.39875587\n_cell_length_b 6.39875534\n_cell_length_c 10.17357779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17702073999999995 0.8385098699999998 0.125 1.0000\n Mg Mg2 1.0 0.16215842 0.83107871 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66149013 0.32297926 0.125 1.0000\n Mg Mg4 1.0 0.66892129 0.3378415799999999 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66149013 0.8385098699999998 0.125 1.0000\n Mg Mg6 1.0 0.66892129 0.83107871 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32889547 0.17110452999999998 0.3920024 1.0000\n Mg Mg8 1.0 0.32889547 0.17110452999999998 0.8579976 1.0000\n Mg Mg9 1.0 0.32889547 0.65779194 0.3920024 1.0000\n Mg Mg10 1.0 0.32889547 0.65779194 0.8579976 1.0000\n Mg Mg11 1.0 0.84220806 0.17110452999999998 0.3920024 1.0000\n Mg Mg12 1.0 0.84220806 0.17110452999999998 0.8579976 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36720732 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88279268 1.0000\n W W1 1.0 0.166667 0.333333 0.6249999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14WK\n_chemical_formula_sum \"Y1 Mg14 W1 K1\"\n_cell_length_a 6.39875587\n_cell_length_b 6.39875534\n_cell_length_c 10.17357779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17702073999999995 0.8385098699999998 0.125 1.0000\n Mg Mg2 1.0 0.16215842 0.83107871 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66149013 0.32297926 0.125 1.0000\n Mg Mg4 1.0 0.66892129 0.3378415799999999 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66149013 0.8385098699999998 0.125 1.0000\n Mg Mg6 1.0 0.66892129 0.83107871 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32889547 0.17110452999999998 0.3920024 1.0000\n Mg Mg8 1.0 0.32889547 0.17110452999999998 0.8579976 1.0000\n Mg Mg9 1.0 0.32889547 0.65779194 0.3920024 1.0000\n Mg Mg10 1.0 0.32889547 0.65779194 0.8579976 1.0000\n Mg Mg11 1.0 0.84220806 0.17110452999999998 0.3920024 1.0000\n Mg Mg12 1.0 0.84220806 0.17110452999999998 0.8579976 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36720732 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88279268 1.0000\n W W1 1.0 0.166667 0.333333 0.6249999999999999 1.0000\n K K1 1.0 0.27239807044 0.7250190099599999 0.29267750719999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "470381d3-de96-4a45-90a5-ce84ab966f13", "mp_id": "mp-1520242", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.74 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaNaPrSeO6\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaNaPrSeO6V\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6 V1\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n V V1 1.0 0.72039281 0.5749335554 0.27960719 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a09abb61-ec8e-4f50-8aec-357279a90849", "mp_id": "mp-1113343", "action_prompt": "Insert a Ts atom in the line between atoms at indices 7 and 4, and the inserted atom must be 0.68 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2LaCuCl6\n_chemical_formula_sum \"Rb2 La1 Cu1 Cl6\"\n_cell_length_a 7.52618154\n_cell_length_b 7.52618154\n_cell_length_c 7.52618154\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25000000000000006 0.25 0.25 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.739817 0.260183 0.260183 1.0000\n Cl Cl2 1.0 0.260183 0.26018300000000005 0.739817 1.0000\n Cl Cl3 1.0 0.26018299999999983 0.739817 0.739817 1.0000\n Cl Cl4 1.0 0.26018299999999994 0.739817 0.260183 1.0000\n Cl Cl5 1.0 0.7398169999999998 0.26018300000000005 0.739817 1.0000\n Cl Cl6 1.0 0.7398169999999998 0.739817 0.260183 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2LaCuCl6Ts\n_chemical_formula_sum \"Rb2 La1 Cu1 Cl6 Ts1\"\n_cell_length_a 7.52618154\n_cell_length_b 7.52618154\n_cell_length_c 7.52618154\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25000000000000006 0.25 0.25 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.739817 0.260183 0.260183 1.0000\n Cl Cl2 1.0 0.260183 0.26018300000000005 0.739817 1.0000\n Cl Cl3 1.0 0.26018299999999983 0.739817 0.739817 1.0000\n Cl Cl4 1.0 0.26018299999999994 0.739817 0.260183 1.0000\n Cl Cl5 1.0 0.7398169999999998 0.26018300000000005 0.739817 1.0000\n Cl Cl6 1.0 0.7398169999999998 0.739817 0.260183 1.0000\n Ts Ts1 1.0 0.35035419199999995 0.6496458079999999 0.260183 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97baabdc-80cf-41d8-952f-472f8ebabf31", "mp_id": "mp-554183", "action_prompt": "Insert a Zr atom in the line between atoms at indices 4 and 1, and the inserted atom must be 8.63 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Hg6S4Cl12\n_chemical_formula_sum \"Zr2 Hg6 S4 Cl12\"\n_cell_length_a 7.544576\n_cell_length_b 6.78409\n_cell_length_c 13.284343279999998\n_cell_angle_alpha 88.5274253\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.794725 0.9915660000000001 0.759524 1.0000\n Hg Hg2 1.0 0.2052750000000001 0.008434 0.240476 1.0000\n Hg Hg3 1.0 0.2947250000000001 0.008433999999999999 0.7404760000000001 1.0000\n Hg Hg4 1.0 0.705275 0.9915660000000001 0.25952400000000003 1.0000\n Hg Hg5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hg Hg6 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.960958 0.152608 0.33200700000000005 1.0000\n S S2 1.0 0.460958 0.847392 0.1679930000000001 1.0000\n S S3 1.0 0.539042 0.15260800000000002 0.832007 1.0000\n S S4 1.0 0.03904200000000002 0.847392 0.6679930000000002 1.0000\n Cl Cl1 1.0 0.9505590000000002 0.647516 0.167268 1.0000\n Cl Cl2 1.0 0.287 0.366947 0.063768 1.0000\n Cl Cl3 1.0 0.713 0.633053 0.9362320000000002 1.0000\n Cl Cl4 1.0 0.549441 0.647516 0.6672680000000001 1.0000\n Cl Cl5 1.0 0.7870000000000004 0.633053 0.436232 1.0000\n Cl Cl6 1.0 0.8531720000000004 0.186549 0.059417 1.0000\n Cl Cl7 1.0 0.450559 0.352484 0.33273200000000014 1.0000\n Cl Cl8 1.0 0.049441 0.352484 0.832732 1.0000\n Cl Cl9 1.0 0.146828 0.813451 0.9405830000000003 1.0000\n Cl Cl10 1.0 0.213 0.36694699999999997 0.5637680000000002 1.0000\n Cl Cl11 1.0 0.646828 0.186549 0.559417 1.0000\n Cl Cl12 1.0 0.353172 0.813451 0.44058300000000017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Hg6S4Cl12Zr\n_chemical_formula_sum \"Zr3 Hg6 S4 Cl12\"\n_cell_length_a 7.544576\n_cell_length_b 6.78409\n_cell_length_c 13.284343279999998\n_cell_angle_alpha 88.5274253\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.794725 0.9915660000000001 0.759524 1.0000\n Hg Hg2 1.0 0.2052750000000001 0.008434 0.240476 1.0000\n Hg Hg3 1.0 0.2947250000000001 0.008433999999999999 0.7404760000000001 1.0000\n Hg Hg4 1.0 0.705275 0.9915660000000001 0.25952400000000003 1.0000\n Hg Hg5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hg Hg6 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.960958 0.152608 0.33200700000000005 1.0000\n S S2 1.0 0.460958 0.847392 0.1679930000000001 1.0000\n S S3 1.0 0.539042 0.15260800000000002 0.832007 1.0000\n S S4 1.0 0.03904200000000002 0.847392 0.6679930000000002 1.0000\n Cl Cl1 1.0 0.9505590000000002 0.647516 0.167268 1.0000\n Cl Cl2 1.0 0.287 0.366947 0.063768 1.0000\n Cl Cl3 1.0 0.713 0.633053 0.9362320000000002 1.0000\n Cl Cl4 1.0 0.549441 0.647516 0.6672680000000001 1.0000\n Cl Cl5 1.0 0.7870000000000004 0.633053 0.436232 1.0000\n Cl Cl6 1.0 0.8531720000000004 0.186549 0.059417 1.0000\n Cl Cl7 1.0 0.450559 0.352484 0.33273200000000014 1.0000\n Cl Cl8 1.0 0.049441 0.352484 0.832732 1.0000\n Cl Cl9 1.0 0.146828 0.813451 0.9405830000000003 1.0000\n Cl Cl10 1.0 0.213 0.36694699999999997 0.5637680000000002 1.0000\n Cl Cl11 1.0 0.646828 0.186549 0.559417 1.0000\n Cl Cl12 1.0 0.353172 0.813451 0.44058300000000017 1.0000\n Zr Zr3 1.0 0.053345225000000024 0.41102655399999993 0.13402615600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67468e20-ce73-4bb3-a17b-6b2cd9bea966", "mp_id": "mp-8762", "action_prompt": "Insert a Gd atom in the line between atoms at indices 16 and 6, and the inserted atom must be 0.64 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8S8O4\n_chemical_formula_sum \"Er8 S8 O4\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8S8O4Gd\n_chemical_formula_sum \"Er8 S8 O4 Gd1\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n Gd Gd1 1.0 0.66366605548 0.80049484004 0.6046255837600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7794b141-c1c4-435f-8e1f-7f98a95b8d40", "mp_id": "mp-28507", "action_prompt": "Insert a Hf atom in the line between atoms at indices 30 and 69, and the inserted atom must be 2.99 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Nb14S44\n_chemical_formula_sum \"La16 Nb14 S44\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Nb14S44Hf\n_chemical_formula_sum \"La16 Nb14 S44 Hf1\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n Hf Hf1 1.0 0.72366015829 0.15886568913 0.54190418868 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cfb5ac3-225d-4bb2-b2e6-7926a6209cba", "mp_id": "mp-975336", "action_prompt": "Insert a Tb atom in the line between atoms at indices 10 and 2, and the inserted atom must be 0.43 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C4S4N4\n_chemical_formula_sum \"K4 C4 S4 N4\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C4S4N4Tb\n_chemical_formula_sum \"K4 C4 S4 N4 Tb1\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n Tb Tb1 1.0 0.75 0.8834026859999998 0.8582594570000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7aae618-1df0-4b53-bd3b-51029c06c452", "mp_id": "mp-1073136", "action_prompt": "Insert a Hs atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.44 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Si6\n_chemical_formula_sum \"Mg4 Si6\"\n_cell_length_a 9.05872674\n_cell_length_b 9.05872674\n_cell_length_c 5.883903\n_cell_angle_alpha 75.27003462\n_cell_angle_beta 75.27003462\n_cell_angle_gamma 22.43453618\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7002769999999998 0.7002770000000004 0.179319 1.0000\n Mg Mg2 1.0 0.299723 0.299723 0.820681 1.0000\n Mg Mg3 1.0 0.07842500000000008 0.078425 0.5353709999999999 1.0000\n Mg Mg4 1.0 0.9215749999999998 0.9215750000000004 0.46462899999999996 1.0000\n Si Si1 1.0 0.537837 0.537837 0.14927899999999997 1.0000\n Si Si2 1.0 0.4621629999999999 0.46216300000000016 0.850721 1.0000\n Si Si3 1.0 0.13076199999999996 0.130762 0.938891 1.0000\n Si Si4 1.0 0.8692379999999998 0.8692380000000002 0.061109 1.0000\n Si Si5 1.0 0.699247 0.6992470000000002 0.632894 1.0000\n Si Si6 1.0 0.30075299999999994 0.3007530000000001 0.36710599999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Si6Hs\n_chemical_formula_sum \"Mg4 Si6 Hs1\"\n_cell_length_a 9.05872674\n_cell_length_b 9.05872674\n_cell_length_c 5.883903\n_cell_angle_alpha 75.27003462\n_cell_angle_beta 75.27003462\n_cell_angle_gamma 22.43453618\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7002769999999998 0.7002770000000004 0.179319 1.0000\n Mg Mg2 1.0 0.299723 0.299723 0.820681 1.0000\n Mg Mg3 1.0 0.07842500000000008 0.078425 0.5353709999999999 1.0000\n Mg Mg4 1.0 0.9215749999999998 0.9215750000000004 0.46462899999999996 1.0000\n Si Si1 1.0 0.537837 0.537837 0.14927899999999997 1.0000\n Si Si2 1.0 0.4621629999999999 0.46216300000000016 0.850721 1.0000\n Si Si3 1.0 0.13076199999999996 0.130762 0.938891 1.0000\n Si Si4 1.0 0.8692379999999998 0.8692380000000002 0.061109 1.0000\n Si Si5 1.0 0.699247 0.6992470000000002 0.632894 1.0000\n Si Si6 1.0 0.30075299999999994 0.3007530000000001 0.36710599999999993 1.0000\n Hs Hs1 1.0 0.3513966499999999 0.35139665000000003 0.510921296 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6c454d4-1c9c-4162-8c52-fde92955680d", "mp_id": "mp-734797", "action_prompt": "Insert a U atom in the line between atoms at indices 55 and 35, and the inserted atom must be 1.51 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12P16O48\n_chemical_formula_sum \"Na12 P16 O48\"\n_cell_length_a 10.093384\n_cell_length_b 8.84461\n_cell_length_c 14.5321717\n_cell_angle_alpha 52.48451104000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4675230000000001 0.18467699999999998 0.252582 1.0000\n Na Na2 1.0 0.032477 0.18467700000000004 0.752582 1.0000\n Na Na3 1.0 0.532477 0.8153229999999999 0.7474180000000001 1.0000\n Na Na4 1.0 0.967523 0.815323 0.24741800000000003 1.0000\n Na Na5 1.0 0.513572 0.7327160000000003 0.32103600000000004 1.0000\n Na Na6 1.0 0.9864280000000002 0.7327160000000003 0.8210360000000002 1.0000\n Na Na7 1.0 0.4864280000000001 0.26728399999999997 0.678964 1.0000\n Na Na8 1.0 0.013572000000000002 0.2672840000000001 0.178964 1.0000\n Na Na9 1.0 0.482726 0.23653000000000005 0.460319 1.0000\n Na Na10 1.0 0.017274000000000005 0.23653000000000005 0.960319 1.0000\n Na Na11 1.0 0.517274 0.76347 0.539681 1.0000\n Na Na12 1.0 0.982726 0.76347 0.039681 1.0000\n P P1 1.0 0.22043600000000005 0.456693 0.47850300000000007 1.0000\n P P2 1.0 0.279564 0.4566929999999999 0.9785030000000001 1.0000\n P P3 1.0 0.779564 0.5433070000000002 0.521497 1.0000\n P P4 1.0 0.720436 0.5433070000000001 0.021497 1.0000\n P P5 1.0 0.22072900000000004 0.46962799999999993 0.26990000000000003 1.0000\n P P6 1.0 0.279271 0.46962799999999993 0.7699 1.0000\n P P7 1.0 0.779271 0.530372 0.7301000000000001 1.0000\n P P8 1.0 0.7207290000000001 0.530372 0.23010000000000003 1.0000\n P P9 1.0 0.7778670000000002 0.1195329999999999 0.4091330000000001 1.0000\n P P10 1.0 0.722133 0.11953299999999979 0.9091330000000002 1.0000\n P P11 1.0 0.222133 0.8804670000000001 0.590867 1.0000\n P P12 1.0 0.277867 0.8804670000000001 0.09086700000000003 1.0000\n P P13 1.0 0.21755500000000003 0.8631670000000006 0.391017 1.0000\n P P14 1.0 0.282445 0.8631669999999999 0.8910170000000002 1.0000\n P P15 1.0 0.782445 0.13683300000000004 0.608983 1.0000\n P P16 1.0 0.7175550000000003 0.13683299999999998 0.108983 1.0000\n O O1 1.0 0.155916 0.4978339999999999 0.3623620000000001 1.0000\n O O2 1.0 0.344084 0.49783399999999967 0.8623620000000002 1.0000\n O O3 1.0 0.8440840000000001 0.5021660000000003 0.637638 1.0000\n O O4 1.0 0.655916 0.5021660000000002 0.137638 1.0000\n O O5 1.0 0.368593 0.4446399999999998 0.47649800000000003 1.0000\n O O6 1.0 0.131407 0.44463999999999976 0.9764980000000002 1.0000\n O O7 1.0 0.6314070000000002 0.55536 0.523502 1.0000\n O O8 1.0 0.868593 0.5553600000000001 0.023502000000000002 1.0000\n O O9 1.0 0.8555920000000001 0.703836 0.4161830000000001 1.0000\n O O10 1.0 0.644408 0.7038360000000002 0.9161830000000001 1.0000\n O O11 1.0 0.144408 0.296164 0.583817 1.0000\n O O12 1.0 0.355592 0.296164 0.08381700000000002 1.0000\n O O13 1.0 0.814065 0.339391 0.308279 1.0000\n O O14 1.0 0.685935 0.3393909999999999 0.8082790000000002 1.0000\n O O15 1.0 0.18593500000000004 0.6606090000000003 0.691721 1.0000\n O O16 1.0 0.31406500000000004 0.6606090000000003 0.19172100000000003 1.0000\n O O17 1.0 0.608537 0.5115969999999999 0.303509 1.0000\n O O18 1.0 0.8914630000000001 0.5115969999999999 0.8035090000000001 1.0000\n O O19 1.0 0.391463 0.48840300000000014 0.696491 1.0000\n O O20 1.0 0.108537 0.4884029999999999 0.196491 1.0000\n O O21 1.0 0.31443200000000004 0.30506800000000006 0.328053 1.0000\n O O22 1.0 0.18556800000000004 0.3050680000000001 0.828053 1.0000\n O O23 1.0 0.685568 0.6949319999999999 0.671947 1.0000\n O O24 1.0 0.814432 0.694932 0.17194700000000002 1.0000\n O O25 1.0 0.167858 0.9080920000000002 0.477985 1.0000\n O O26 1.0 0.332142 0.9080919999999997 0.9779850000000002 1.0000\n O O27 1.0 0.8321420000000002 0.09190800000000002 0.522015 1.0000\n O O28 1.0 0.667858 0.09190800000000003 0.022015 1.0000\n O O29 1.0 0.8749800000000001 0.014667000000000017 0.384996 1.0000\n O O30 1.0 0.62502 0.014666999999999967 0.8849960000000001 1.0000\n O O31 1.0 0.12502 0.9853329999999998 0.6150040000000001 1.0000\n O O32 1.0 0.37498 0.985333 0.115004 1.0000\n O O33 1.0 0.632393 0.07861399999999996 0.4151210000000001 1.0000\n O O34 1.0 0.867607 0.0786139999999999 0.9151210000000002 1.0000\n O O35 1.0 0.367607 0.9213860000000001 0.584879 1.0000\n O O36 1.0 0.13239300000000004 0.9213860000000001 0.08487900000000001 1.0000\n O O37 1.0 0.17162 0.6394130000000001 0.467018 1.0000\n O O38 1.0 0.32838 0.639413 0.967018 1.0000\n O O39 1.0 0.8283800000000001 0.360587 0.532982 1.0000\n O O40 1.0 0.67162 0.360587 0.032982 1.0000\n O O41 1.0 0.366443 0.87457 0.3820980000000001 1.0000\n O O42 1.0 0.133557 0.8745700000000004 0.882098 1.0000\n O O43 1.0 0.633557 0.12543 0.617902 1.0000\n O O44 1.0 0.8664430000000002 0.12543000000000007 0.11790200000000003 1.0000\n O O45 1.0 0.13207600000000003 0.973111 0.285672 1.0000\n O O46 1.0 0.367924 0.973111 0.7856720000000003 1.0000\n O O47 1.0 0.8679240000000001 0.02688899999999994 0.714328 1.0000\n O O48 1.0 0.632076 0.026888999999999993 0.214328 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12P16O48U\n_chemical_formula_sum \"Na12 P16 O48 U1\"\n_cell_length_a 10.093384\n_cell_length_b 8.84461\n_cell_length_c 14.5321717\n_cell_angle_alpha 52.48451104000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4675230000000001 0.18467699999999998 0.252582 1.0000\n Na Na2 1.0 0.032477 0.18467700000000004 0.752582 1.0000\n Na Na3 1.0 0.532477 0.8153229999999999 0.7474180000000001 1.0000\n Na Na4 1.0 0.967523 0.815323 0.24741800000000003 1.0000\n Na Na5 1.0 0.513572 0.7327160000000003 0.32103600000000004 1.0000\n Na Na6 1.0 0.9864280000000002 0.7327160000000003 0.8210360000000002 1.0000\n Na Na7 1.0 0.4864280000000001 0.26728399999999997 0.678964 1.0000\n Na Na8 1.0 0.013572000000000002 0.2672840000000001 0.178964 1.0000\n Na Na9 1.0 0.482726 0.23653000000000005 0.460319 1.0000\n Na Na10 1.0 0.017274000000000005 0.23653000000000005 0.960319 1.0000\n Na Na11 1.0 0.517274 0.76347 0.539681 1.0000\n Na Na12 1.0 0.982726 0.76347 0.039681 1.0000\n P P1 1.0 0.22043600000000005 0.456693 0.47850300000000007 1.0000\n P P2 1.0 0.279564 0.4566929999999999 0.9785030000000001 1.0000\n P P3 1.0 0.779564 0.5433070000000002 0.521497 1.0000\n P P4 1.0 0.720436 0.5433070000000001 0.021497 1.0000\n P P5 1.0 0.22072900000000004 0.46962799999999993 0.26990000000000003 1.0000\n P P6 1.0 0.279271 0.46962799999999993 0.7699 1.0000\n P P7 1.0 0.779271 0.530372 0.7301000000000001 1.0000\n P P8 1.0 0.7207290000000001 0.530372 0.23010000000000003 1.0000\n P P9 1.0 0.7778670000000002 0.1195329999999999 0.4091330000000001 1.0000\n P P10 1.0 0.722133 0.11953299999999979 0.9091330000000002 1.0000\n P P11 1.0 0.222133 0.8804670000000001 0.590867 1.0000\n P P12 1.0 0.277867 0.8804670000000001 0.09086700000000003 1.0000\n P P13 1.0 0.21755500000000003 0.8631670000000006 0.391017 1.0000\n P P14 1.0 0.282445 0.8631669999999999 0.8910170000000002 1.0000\n P P15 1.0 0.782445 0.13683300000000004 0.608983 1.0000\n P P16 1.0 0.7175550000000003 0.13683299999999998 0.108983 1.0000\n O O1 1.0 0.155916 0.4978339999999999 0.3623620000000001 1.0000\n O O2 1.0 0.344084 0.49783399999999967 0.8623620000000002 1.0000\n O O3 1.0 0.8440840000000001 0.5021660000000003 0.637638 1.0000\n O O4 1.0 0.655916 0.5021660000000002 0.137638 1.0000\n O O5 1.0 0.368593 0.4446399999999998 0.47649800000000003 1.0000\n O O6 1.0 0.131407 0.44463999999999976 0.9764980000000002 1.0000\n O O7 1.0 0.6314070000000002 0.55536 0.523502 1.0000\n O O8 1.0 0.868593 0.5553600000000001 0.023502000000000002 1.0000\n O O9 1.0 0.8555920000000001 0.703836 0.4161830000000001 1.0000\n O O10 1.0 0.644408 0.7038360000000002 0.9161830000000001 1.0000\n O O11 1.0 0.144408 0.296164 0.583817 1.0000\n O O12 1.0 0.355592 0.296164 0.08381700000000002 1.0000\n O O13 1.0 0.814065 0.339391 0.308279 1.0000\n O O14 1.0 0.685935 0.3393909999999999 0.8082790000000002 1.0000\n O O15 1.0 0.18593500000000004 0.6606090000000003 0.691721 1.0000\n O O16 1.0 0.31406500000000004 0.6606090000000003 0.19172100000000003 1.0000\n O O17 1.0 0.608537 0.5115969999999999 0.303509 1.0000\n O O18 1.0 0.8914630000000001 0.5115969999999999 0.8035090000000001 1.0000\n O O19 1.0 0.391463 0.48840300000000014 0.696491 1.0000\n O O20 1.0 0.108537 0.4884029999999999 0.196491 1.0000\n O O21 1.0 0.31443200000000004 0.30506800000000006 0.328053 1.0000\n O O22 1.0 0.18556800000000004 0.3050680000000001 0.828053 1.0000\n O O23 1.0 0.685568 0.6949319999999999 0.671947 1.0000\n O O24 1.0 0.814432 0.694932 0.17194700000000002 1.0000\n O O25 1.0 0.167858 0.9080920000000002 0.477985 1.0000\n O O26 1.0 0.332142 0.9080919999999997 0.9779850000000002 1.0000\n O O27 1.0 0.8321420000000002 0.09190800000000002 0.522015 1.0000\n O O28 1.0 0.667858 0.09190800000000003 0.022015 1.0000\n O O29 1.0 0.8749800000000001 0.014667000000000017 0.384996 1.0000\n O O30 1.0 0.62502 0.014666999999999967 0.8849960000000001 1.0000\n O O31 1.0 0.12502 0.9853329999999998 0.6150040000000001 1.0000\n O O32 1.0 0.37498 0.985333 0.115004 1.0000\n O O33 1.0 0.632393 0.07861399999999996 0.4151210000000001 1.0000\n O O34 1.0 0.867607 0.0786139999999999 0.9151210000000002 1.0000\n O O35 1.0 0.367607 0.9213860000000001 0.584879 1.0000\n O O36 1.0 0.13239300000000004 0.9213860000000001 0.08487900000000001 1.0000\n O O37 1.0 0.17162 0.6394130000000001 0.467018 1.0000\n O O38 1.0 0.32838 0.639413 0.967018 1.0000\n O O39 1.0 0.8283800000000001 0.360587 0.532982 1.0000\n O O40 1.0 0.67162 0.360587 0.032982 1.0000\n O O41 1.0 0.366443 0.87457 0.3820980000000001 1.0000\n O O42 1.0 0.133557 0.8745700000000004 0.882098 1.0000\n O O43 1.0 0.633557 0.12543 0.617902 1.0000\n O O44 1.0 0.8664430000000002 0.12543000000000007 0.11790200000000003 1.0000\n O O45 1.0 0.13207600000000003 0.973111 0.285672 1.0000\n O O46 1.0 0.367924 0.973111 0.7856720000000003 1.0000\n O O47 1.0 0.8679240000000001 0.02688899999999994 0.714328 1.0000\n O O48 1.0 0.632076 0.026888999999999993 0.214328 1.0000\n U U1 1.0 0.733899815 0.2443837080000001 0.022504223 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24f3cfbf-fd89-4592-9b74-9ef6a5e33849", "mp_id": "mp-1020592", "action_prompt": "Insert a Hg atom in the line between atoms at indices 15 and 25, and the inserted atom must be 2.44 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2Hg\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2 Hg1\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.7847195260000001 0.4108452380000002 0.27099999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60341572-94a1-414b-b4e1-24757d31a0b4", "mp_id": "mp-754319", "action_prompt": "Insert a Gd atom in the line between atoms at indices 14 and 4, and the inserted atom must be 1.64 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3NbNi4O8\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3NbNi4O8Gd\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8 Gd1\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n Gd Gd1 1.0 0.8840175600000001 0.5560170239999999 0.43935675199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "980f4eb8-ddeb-4101-b177-2c4faefbe450", "mp_id": "mp-1226356", "action_prompt": "Insert a Cn atom in the line between atoms at indices 49 and 58, and the inserted atom must be 0.56 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy20In40Rh19\n_chemical_formula_sum \"Dy20 In40 Rh19\"\n_cell_length_a 13.573736\n_cell_length_b 13.573736\n_cell_length_c 9.436804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49999999999999994 0.0 0.8499669999999999 1.0000\n Dy Dy2 1.0 0.0 0.49999999999999994 0.150033 1.0000\n Dy Dy3 1.0 0.49999999999999994 0.0 0.355684 1.0000\n Dy Dy4 1.0 0.0 0.49999999999999994 0.644316 1.0000\n Dy Dy5 1.0 0.774942 0.0 0.769234 1.0000\n Dy Dy6 1.0 0.225058 0.0 0.769234 1.0000\n Dy Dy7 1.0 0.49999999999999994 0.722343 0.766026 1.0000\n Dy Dy8 1.0 0.49999999999999994 0.277657 0.766026 1.0000\n Dy Dy9 1.0 0.722343 0.49999999999999994 0.233974 1.0000\n Dy Dy10 1.0 0.277657 0.49999999999999994 0.233974 1.0000\n Dy Dy11 1.0 0.0 0.774942 0.230766 1.0000\n Dy Dy12 1.0 0.0 0.225058 0.230766 1.0000\n Dy Dy13 1.0 0.704035 0.798726 0.263451 1.0000\n Dy Dy14 1.0 0.295965 0.798726 0.263451 1.0000\n Dy Dy15 1.0 0.704035 0.20127399999999998 0.263451 1.0000\n Dy Dy16 1.0 0.295965 0.20127399999999998 0.263451 1.0000\n Dy Dy17 1.0 0.798726 0.704035 0.736549 1.0000\n Dy Dy18 1.0 0.20127399999999998 0.704035 0.736549 1.0000\n Dy Dy19 1.0 0.798726 0.295965 0.736549 1.0000\n Dy Dy20 1.0 0.20127399999999998 0.295965 0.736549 1.0000\n In In1 1.0 0.151164 0.151164 0.0 1.0000\n In In2 1.0 0.848836 0.151164 0.0 1.0000\n In In3 1.0 0.151164 0.848836 0.0 1.0000\n In In4 1.0 0.848836 0.848836 0.0 1.0000\n In In5 1.0 0.349134 0.349134 0.0 1.0000\n In In6 1.0 0.650866 0.349134 0.0 1.0000\n In In7 1.0 0.349134 0.650866 0.0 1.0000\n In In8 1.0 0.650866 0.650866 0.0 1.0000\n In In9 1.0 0.113604 0.0 0.237651 1.0000\n In In10 1.0 0.886396 0.0 0.237651 1.0000\n In In11 1.0 0.49999999999999994 0.385364 0.23929799999999998 1.0000\n In In12 1.0 0.49999999999999994 0.614636 0.23929799999999998 1.0000\n In In13 1.0 0.385364 0.49999999999999994 0.760702 1.0000\n In In14 1.0 0.614636 0.49999999999999994 0.760702 1.0000\n In In15 1.0 0.0 0.113604 0.762349 1.0000\n In In16 1.0 0.0 0.886396 0.762349 1.0000\n In In17 1.0 0.640494 0.640494 0.4999999999999999 1.0000\n In In18 1.0 0.359506 0.640494 0.4999999999999999 1.0000\n In In19 1.0 0.640494 0.359506 0.4999999999999999 1.0000\n In In20 1.0 0.359506 0.359506 0.4999999999999999 1.0000\n In In21 1.0 0.868301 0.868301 0.4999999999999999 1.0000\n In In22 1.0 0.131699 0.868301 0.4999999999999999 1.0000\n In In23 1.0 0.868301 0.131699 0.4999999999999999 1.0000\n In In24 1.0 0.131699 0.131699 0.4999999999999999 1.0000\n In In25 1.0 0.330676 0.0 0.098404 1.0000\n In In26 1.0 0.6693239999999999 0.0 0.098404 1.0000\n In In27 1.0 0.49999999999999994 0.169676 0.098463 1.0000\n In In28 1.0 0.49999999999999994 0.830324 0.098463 1.0000\n In In29 1.0 0.169676 0.49999999999999994 0.901537 1.0000\n In In30 1.0 0.830324 0.49999999999999994 0.901537 1.0000\n In In31 1.0 0.0 0.330676 0.9015959999999998 1.0000\n In In32 1.0 0.0 0.6693239999999999 0.9015959999999998 1.0000\n In In33 1.0 0.62998 0.870065 0.594078 1.0000\n In In34 1.0 0.37002 0.870065 0.594078 1.0000\n In In35 1.0 0.62998 0.129935 0.594078 1.0000\n In In36 1.0 0.37002 0.129935 0.594078 1.0000\n In In37 1.0 0.870065 0.62998 0.405922 1.0000\n In In38 1.0 0.129935 0.62998 0.405922 1.0000\n In In39 1.0 0.870065 0.37002 0.405922 1.0000\n In In40 1.0 0.129935 0.37002 0.405922 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.845908 0.653389 0.106689 1.0000\n Rh Rh4 1.0 0.15409200000000003 0.653389 0.106689 1.0000\n Rh Rh5 1.0 0.845908 0.34661100000000006 0.106689 1.0000\n Rh Rh6 1.0 0.15409200000000003 0.34661100000000006 0.106689 1.0000\n Rh Rh7 1.0 0.653389 0.845908 0.893311 1.0000\n Rh Rh8 1.0 0.34661100000000006 0.845908 0.893311 1.0000\n Rh Rh9 1.0 0.653389 0.15409200000000003 0.893311 1.0000\n Rh Rh10 1.0 0.34661100000000006 0.15409200000000003 0.893311 1.0000\n Rh Rh11 1.0 0.276777 0.0 0.4072 1.0000\n Rh Rh12 1.0 0.723223 0.0 0.4072 1.0000\n Rh Rh13 1.0 0.49999999999999994 0.220746 0.406205 1.0000\n Rh Rh14 1.0 0.49999999999999994 0.779254 0.406205 1.0000\n Rh Rh15 1.0 0.220746 0.49999999999999994 0.593795 1.0000\n Rh Rh16 1.0 0.779254 0.49999999999999994 0.593795 1.0000\n Rh Rh17 1.0 0.0 0.276777 0.5928 1.0000\n Rh Rh18 1.0 0.0 0.723223 0.5928 1.0000\n Rh Rh19 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy20In40Rh19Cn\n_chemical_formula_sum \"Dy20 In40 Rh19 Cn1\"\n_cell_length_a 13.573736\n_cell_length_b 13.573736\n_cell_length_c 9.436804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49999999999999994 0.0 0.8499669999999999 1.0000\n Dy Dy2 1.0 0.0 0.49999999999999994 0.150033 1.0000\n Dy Dy3 1.0 0.49999999999999994 0.0 0.355684 1.0000\n Dy Dy4 1.0 0.0 0.49999999999999994 0.644316 1.0000\n Dy Dy5 1.0 0.774942 0.0 0.769234 1.0000\n Dy Dy6 1.0 0.225058 0.0 0.769234 1.0000\n Dy Dy7 1.0 0.49999999999999994 0.722343 0.766026 1.0000\n Dy Dy8 1.0 0.49999999999999994 0.277657 0.766026 1.0000\n Dy Dy9 1.0 0.722343 0.49999999999999994 0.233974 1.0000\n Dy Dy10 1.0 0.277657 0.49999999999999994 0.233974 1.0000\n Dy Dy11 1.0 0.0 0.774942 0.230766 1.0000\n Dy Dy12 1.0 0.0 0.225058 0.230766 1.0000\n Dy Dy13 1.0 0.704035 0.798726 0.263451 1.0000\n Dy Dy14 1.0 0.295965 0.798726 0.263451 1.0000\n Dy Dy15 1.0 0.704035 0.20127399999999998 0.263451 1.0000\n Dy Dy16 1.0 0.295965 0.20127399999999998 0.263451 1.0000\n Dy Dy17 1.0 0.798726 0.704035 0.736549 1.0000\n Dy Dy18 1.0 0.20127399999999998 0.704035 0.736549 1.0000\n Dy Dy19 1.0 0.798726 0.295965 0.736549 1.0000\n Dy Dy20 1.0 0.20127399999999998 0.295965 0.736549 1.0000\n In In1 1.0 0.151164 0.151164 0.0 1.0000\n In In2 1.0 0.848836 0.151164 0.0 1.0000\n In In3 1.0 0.151164 0.848836 0.0 1.0000\n In In4 1.0 0.848836 0.848836 0.0 1.0000\n In In5 1.0 0.349134 0.349134 0.0 1.0000\n In In6 1.0 0.650866 0.349134 0.0 1.0000\n In In7 1.0 0.349134 0.650866 0.0 1.0000\n In In8 1.0 0.650866 0.650866 0.0 1.0000\n In In9 1.0 0.113604 0.0 0.237651 1.0000\n In In10 1.0 0.886396 0.0 0.237651 1.0000\n In In11 1.0 0.49999999999999994 0.385364 0.23929799999999998 1.0000\n In In12 1.0 0.49999999999999994 0.614636 0.23929799999999998 1.0000\n In In13 1.0 0.385364 0.49999999999999994 0.760702 1.0000\n In In14 1.0 0.614636 0.49999999999999994 0.760702 1.0000\n In In15 1.0 0.0 0.113604 0.762349 1.0000\n In In16 1.0 0.0 0.886396 0.762349 1.0000\n In In17 1.0 0.640494 0.640494 0.4999999999999999 1.0000\n In In18 1.0 0.359506 0.640494 0.4999999999999999 1.0000\n In In19 1.0 0.640494 0.359506 0.4999999999999999 1.0000\n In In20 1.0 0.359506 0.359506 0.4999999999999999 1.0000\n In In21 1.0 0.868301 0.868301 0.4999999999999999 1.0000\n In In22 1.0 0.131699 0.868301 0.4999999999999999 1.0000\n In In23 1.0 0.868301 0.131699 0.4999999999999999 1.0000\n In In24 1.0 0.131699 0.131699 0.4999999999999999 1.0000\n In In25 1.0 0.330676 0.0 0.098404 1.0000\n In In26 1.0 0.6693239999999999 0.0 0.098404 1.0000\n In In27 1.0 0.49999999999999994 0.169676 0.098463 1.0000\n In In28 1.0 0.49999999999999994 0.830324 0.098463 1.0000\n In In29 1.0 0.169676 0.49999999999999994 0.901537 1.0000\n In In30 1.0 0.830324 0.49999999999999994 0.901537 1.0000\n In In31 1.0 0.0 0.330676 0.9015959999999998 1.0000\n In In32 1.0 0.0 0.6693239999999999 0.9015959999999998 1.0000\n In In33 1.0 0.62998 0.870065 0.594078 1.0000\n In In34 1.0 0.37002 0.870065 0.594078 1.0000\n In In35 1.0 0.62998 0.129935 0.594078 1.0000\n In In36 1.0 0.37002 0.129935 0.594078 1.0000\n In In37 1.0 0.870065 0.62998 0.405922 1.0000\n In In38 1.0 0.129935 0.62998 0.405922 1.0000\n In In39 1.0 0.870065 0.37002 0.405922 1.0000\n In In40 1.0 0.129935 0.37002 0.405922 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.845908 0.653389 0.106689 1.0000\n Rh Rh4 1.0 0.15409200000000003 0.653389 0.106689 1.0000\n Rh Rh5 1.0 0.845908 0.34661100000000006 0.106689 1.0000\n Rh Rh6 1.0 0.15409200000000003 0.34661100000000006 0.106689 1.0000\n Rh Rh7 1.0 0.653389 0.845908 0.893311 1.0000\n Rh Rh8 1.0 0.34661100000000006 0.845908 0.893311 1.0000\n Rh Rh9 1.0 0.653389 0.15409200000000003 0.893311 1.0000\n Rh Rh10 1.0 0.34661100000000006 0.15409200000000003 0.893311 1.0000\n Rh Rh11 1.0 0.276777 0.0 0.4072 1.0000\n Rh Rh12 1.0 0.723223 0.0 0.4072 1.0000\n Rh Rh13 1.0 0.49999999999999994 0.220746 0.406205 1.0000\n Rh Rh14 1.0 0.49999999999999994 0.779254 0.406205 1.0000\n Rh Rh15 1.0 0.220746 0.49999999999999994 0.593795 1.0000\n Rh Rh16 1.0 0.779254 0.49999999999999994 0.593795 1.0000\n Rh Rh17 1.0 0.0 0.276777 0.5928 1.0000\n Rh Rh18 1.0 0.0 0.723223 0.5928 1.0000\n Rh Rh19 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cn Cn1 1.0 0.834735251 0.48557222 0.846523735 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da1e8b70-d563-434e-8243-18a7ec22cecd", "mp_id": "mp-1224332", "action_prompt": "Insert a Hs atom in the line between atoms at indices 5 and 19, and the inserted atom must be 13.17 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural InAs4Pd15\n_chemical_formula_sum \"In1 As4 Pd15\"\n_cell_length_a 18.47709191\n_cell_length_b 18.47709191\n_cell_length_c 18.47709221\n_cell_angle_alpha 13.853155029999996\n_cell_angle_beta 13.853155029999996\n_cell_angle_gamma 13.853155169999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.599126 0.599126 0.599126 1.0000\n As As2 1.0 0.19980999999999996 0.19981 0.19981 1.0000\n As As3 1.0 0.8001900000000001 0.80019 0.80019 1.0000\n As As4 1.0 0.40087399999999995 0.400874 0.400874 1.0000\n Pd Pd1 1.0 0.05153000000000001 0.05152999999999999 0.05153 1.0000\n Pd Pd2 1.0 0.4497379999999999 0.4497380000000001 0.449738 1.0000\n Pd Pd3 1.0 0.8492760000000004 0.8492759999999999 0.849276 1.0000\n Pd Pd4 1.0 0.6473540000000005 0.6473539999999999 0.647354 1.0000\n Pd Pd5 1.0 0.250952 0.250952 0.250952 1.0000\n Pd Pd6 1.0 0.352646 0.352646 0.352646 1.0000\n Pd Pd7 1.0 0.749048 0.749048 0.749048 1.0000\n Pd Pd8 1.0 0.15072400000000008 0.15072399999999997 0.150724 1.0000\n Pd Pd9 1.0 0.9484699999999997 0.9484699999999999 0.94847 1.0000\n Pd Pd10 1.0 0.5502619999999997 0.550262 0.550262 1.0000\n Pd Pd11 1.0 0.6984610000000006 0.698461 0.698461 1.0000\n Pd Pd12 1.0 0.10089199999999998 0.100892 0.100892 1.0000\n Pd Pd13 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd14 1.0 0.301539 0.301539 0.301539 1.0000\n Pd Pd15 1.0 0.899108 0.899108 0.899108 1.0000\n", "output": "data_image0\n_chemical_formula_structural InAs4Pd15Hs\n_chemical_formula_sum \"In1 As4 Pd15 Hs1\"\n_cell_length_a 18.47709191\n_cell_length_b 18.47709191\n_cell_length_c 18.47709221\n_cell_angle_alpha 13.853155029999996\n_cell_angle_beta 13.853155029999996\n_cell_angle_gamma 13.853155169999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.599126 0.599126 0.599126 1.0000\n As As2 1.0 0.19980999999999996 0.19981 0.19981 1.0000\n As As3 1.0 0.8001900000000001 0.80019 0.80019 1.0000\n As As4 1.0 0.40087399999999995 0.400874 0.400874 1.0000\n Pd Pd1 1.0 0.05153000000000001 0.05152999999999999 0.05153 1.0000\n Pd Pd2 1.0 0.4497379999999999 0.4497380000000001 0.449738 1.0000\n Pd Pd3 1.0 0.8492760000000004 0.8492759999999999 0.849276 1.0000\n Pd Pd4 1.0 0.6473540000000005 0.6473539999999999 0.647354 1.0000\n Pd Pd5 1.0 0.250952 0.250952 0.250952 1.0000\n Pd Pd6 1.0 0.352646 0.352646 0.352646 1.0000\n Pd Pd7 1.0 0.749048 0.749048 0.749048 1.0000\n Pd Pd8 1.0 0.15072400000000008 0.15072399999999997 0.150724 1.0000\n Pd Pd9 1.0 0.9484699999999997 0.9484699999999999 0.94847 1.0000\n Pd Pd10 1.0 0.5502619999999997 0.550262 0.550262 1.0000\n Pd Pd11 1.0 0.6984610000000006 0.698461 0.698461 1.0000\n Pd Pd12 1.0 0.10089199999999998 0.100892 0.100892 1.0000\n Pd Pd13 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd14 1.0 0.301539 0.301539 0.301539 1.0000\n Pd Pd15 1.0 0.899108 0.899108 0.899108 1.0000\n Hs Hs1 1.0 0.29139457399999996 0.291394574 0.29139457399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "99ec6f84-991c-44e3-8e3e-17c83df45866", "mp_id": "mp-772223", "action_prompt": "Insert a In atom in the line between atoms at indices 4 and 35, and the inserted atom must be 5.20 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Fe4B8O24\n_chemical_formula_sum \"Na12 Fe4 B8 O24\"\n_cell_length_a 9.571733\n_cell_length_b 5.551744\n_cell_length_c 11.52601236\n_cell_angle_alpha 65.20747392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.967872 0.5009010000000002 0.344718 1.0000\n Na Na2 1.0 0.660393 0.46024 0.37509899999999996 1.0000\n Na Na3 1.0 0.9886829999999999 0.9244310000000001 0.887741 1.0000\n Na Na4 1.0 0.16039299999999995 0.53976 0.124901 1.0000\n Na Na5 1.0 0.4886829999999999 0.0755690000000001 0.6122589999999999 1.0000\n Na Na6 1.0 0.46787199999999995 0.499099 0.155282 1.0000\n Na Na7 1.0 0.5321279999999999 0.500901 0.844718 1.0000\n Na Na8 1.0 0.511317 0.924431 0.387741 1.0000\n Na Na9 1.0 0.8396069999999999 0.46024 0.875099 1.0000\n Na Na10 1.0 0.011316999999999999 0.075569 0.112259 1.0000\n Na Na11 1.0 0.339607 0.5397600000000002 0.6249009999999999 1.0000\n Na Na12 1.0 0.032128 0.4990990000000001 0.6552819999999999 1.0000\n Fe Fe1 1.0 0.320963 0.9799700000000002 0.874827 1.0000\n Fe Fe2 1.0 0.820963 0.020030000000000023 0.625173 1.0000\n Fe Fe3 1.0 0.179037 0.9799700000000001 0.374827 1.0000\n Fe Fe4 1.0 0.679037 0.020030000000000003 0.125173 1.0000\n B B1 1.0 0.3118119999999999 0.4489950000000001 0.38198299999999996 1.0000\n B B2 1.0 0.652633 0.9774130000000001 0.867561 1.0000\n B B3 1.0 0.8118119999999999 0.551005 0.118017 1.0000\n B B4 1.0 0.15263299999999996 0.022586999999999968 0.632439 1.0000\n B B5 1.0 0.847367 0.9774130000000002 0.36756099999999997 1.0000\n B B6 1.0 0.188188 0.4489950000000001 0.8819829999999999 1.0000\n B B7 1.0 0.3473669999999999 0.022587000000000027 0.13243899999999997 1.0000\n B B8 1.0 0.688188 0.5510050000000001 0.6180169999999999 1.0000\n O O1 1.0 0.3245819999999999 0.866831 0.066839 1.0000\n O O2 1.0 0.6965249999999997 0.32591700000000007 0.592246 1.0000\n O O3 1.0 0.936186 0.675042 0.113389 1.0000\n O O4 1.0 0.26319699999999996 0.11159900000000003 0.682115 1.0000\n O O5 1.0 0.6882999999999999 0.645511 0.15029699999999996 1.0000\n O O6 1.0 0.015412999999999998 0.08948699999999996 0.652515 1.0000\n O O7 1.0 0.18829999999999997 0.35448899999999994 0.349703 1.0000\n O O8 1.0 0.5154129999999999 0.910513 0.8474849999999999 1.0000\n O O9 1.0 0.7631969999999999 0.8884010000000003 0.8178849999999999 1.0000\n O O10 1.0 0.43618599999999996 0.324958 0.3866109999999999 1.0000\n O O11 1.0 0.824582 0.133169 0.433161 1.0000\n O O12 1.0 0.196525 0.6740830000000001 0.9077539999999997 1.0000\n O O13 1.0 0.803475 0.32591699999999996 0.092246 1.0000\n O O14 1.0 0.17541799999999996 0.8668310000000001 0.5668389999999999 1.0000\n O O15 1.0 0.5638139999999999 0.675042 0.613389 1.0000\n O O16 1.0 0.23680299999999999 0.11159900000000003 0.182115 1.0000\n O O17 1.0 0.484587 0.08948699999999997 0.152515 1.0000\n O O18 1.0 0.8117 0.645511 0.650297 1.0000\n O O19 1.0 0.9845869999999999 0.910513 0.34748499999999993 1.0000\n O O20 1.0 0.3116999999999999 0.35448900000000033 0.8497029999999999 1.0000\n O O21 1.0 0.736803 0.888401 0.317885 1.0000\n O O22 1.0 0.063814 0.32495799999999997 0.886611 1.0000\n O O23 1.0 0.303475 0.6740830000000002 0.407754 1.0000\n O O24 1.0 0.6754179999999999 0.133169 0.933161 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Fe4B8O24In\n_chemical_formula_sum \"Na12 Fe4 B8 O24 In1\"\n_cell_length_a 9.571733\n_cell_length_b 5.551744\n_cell_length_c 11.52601236\n_cell_angle_alpha 65.20747392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.967872 0.5009010000000002 0.344718 1.0000\n Na Na2 1.0 0.660393 0.46024 0.37509899999999996 1.0000\n Na Na3 1.0 0.9886829999999999 0.9244310000000001 0.887741 1.0000\n Na Na4 1.0 0.16039299999999995 0.53976 0.124901 1.0000\n Na Na5 1.0 0.4886829999999999 0.0755690000000001 0.6122589999999999 1.0000\n Na Na6 1.0 0.46787199999999995 0.499099 0.155282 1.0000\n Na Na7 1.0 0.5321279999999999 0.500901 0.844718 1.0000\n Na Na8 1.0 0.511317 0.924431 0.387741 1.0000\n Na Na9 1.0 0.8396069999999999 0.46024 0.875099 1.0000\n Na Na10 1.0 0.011316999999999999 0.075569 0.112259 1.0000\n Na Na11 1.0 0.339607 0.5397600000000002 0.6249009999999999 1.0000\n Na Na12 1.0 0.032128 0.4990990000000001 0.6552819999999999 1.0000\n Fe Fe1 1.0 0.320963 0.9799700000000002 0.874827 1.0000\n Fe Fe2 1.0 0.820963 0.020030000000000023 0.625173 1.0000\n Fe Fe3 1.0 0.179037 0.9799700000000001 0.374827 1.0000\n Fe Fe4 1.0 0.679037 0.020030000000000003 0.125173 1.0000\n B B1 1.0 0.3118119999999999 0.4489950000000001 0.38198299999999996 1.0000\n B B2 1.0 0.652633 0.9774130000000001 0.867561 1.0000\n B B3 1.0 0.8118119999999999 0.551005 0.118017 1.0000\n B B4 1.0 0.15263299999999996 0.022586999999999968 0.632439 1.0000\n B B5 1.0 0.847367 0.9774130000000002 0.36756099999999997 1.0000\n B B6 1.0 0.188188 0.4489950000000001 0.8819829999999999 1.0000\n B B7 1.0 0.3473669999999999 0.022587000000000027 0.13243899999999997 1.0000\n B B8 1.0 0.688188 0.5510050000000001 0.6180169999999999 1.0000\n O O1 1.0 0.3245819999999999 0.866831 0.066839 1.0000\n O O2 1.0 0.6965249999999997 0.32591700000000007 0.592246 1.0000\n O O3 1.0 0.936186 0.675042 0.113389 1.0000\n O O4 1.0 0.26319699999999996 0.11159900000000003 0.682115 1.0000\n O O5 1.0 0.6882999999999999 0.645511 0.15029699999999996 1.0000\n O O6 1.0 0.015412999999999998 0.08948699999999996 0.652515 1.0000\n O O7 1.0 0.18829999999999997 0.35448899999999994 0.349703 1.0000\n O O8 1.0 0.5154129999999999 0.910513 0.8474849999999999 1.0000\n O O9 1.0 0.7631969999999999 0.8884010000000003 0.8178849999999999 1.0000\n O O10 1.0 0.43618599999999996 0.324958 0.3866109999999999 1.0000\n O O11 1.0 0.824582 0.133169 0.433161 1.0000\n O O12 1.0 0.196525 0.6740830000000001 0.9077539999999997 1.0000\n O O13 1.0 0.803475 0.32591699999999996 0.092246 1.0000\n O O14 1.0 0.17541799999999996 0.8668310000000001 0.5668389999999999 1.0000\n O O15 1.0 0.5638139999999999 0.675042 0.613389 1.0000\n O O16 1.0 0.23680299999999999 0.11159900000000003 0.182115 1.0000\n O O17 1.0 0.484587 0.08948699999999997 0.152515 1.0000\n O O18 1.0 0.8117 0.645511 0.650297 1.0000\n O O19 1.0 0.9845869999999999 0.910513 0.34748499999999993 1.0000\n O O20 1.0 0.3116999999999999 0.35448900000000033 0.8497029999999999 1.0000\n O O21 1.0 0.736803 0.888401 0.317885 1.0000\n O O22 1.0 0.063814 0.32495799999999997 0.886611 1.0000\n O O23 1.0 0.303475 0.6740830000000002 0.407754 1.0000\n O O24 1.0 0.6754179999999999 0.133169 0.933161 1.0000\n In In1 1.0 0.248236966 0.5681460220000002 0.8554513849999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "487c1755-f985-474a-844f-72186f4e09c7", "mp_id": "mp-3887", "action_prompt": "Insert a In atom in the line between atoms at indices 25 and 12, and the inserted atom must be 0.27 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Ga8N16\n_chemical_formula_sum \"Li24 Ga8 N16\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Ga8N16In\n_chemical_formula_sum \"Li24 Ga8 N16 In1\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n In In1 1.0 0.027399408399999953 0.2361308572499999 0.5282453949 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2487ffa-f09b-48a3-bd90-d2d57545fe28", "mp_id": "mp-1221055", "action_prompt": "Insert a Xe atom in the line between atoms at indices 16 and 28, and the inserted atom must be 0.85 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31Xe\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31 Xe1\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n Xe Xe1 1.0 0.4251936300000002 0.09140668000000002 0.38545852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66953ec1-a9aa-4d00-89d1-3720eaaadd44", "mp_id": "mp-753686", "action_prompt": "Insert a Tc atom in the line between atoms at indices 5 and 15, and the inserted atom must be 5.26 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Cr2P4O16F4\n_chemical_formula_sum \"Li4 V2 Cr2 P4 O16 F4\"\n_cell_length_a 5.37201066\n_cell_length_b 10.2257436\n_cell_length_c 7.3471609\n_cell_angle_alpha 76.01483243999999\n_cell_angle_beta 73.07426687\n_cell_angle_gamma 99.89994098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9810390000000005 0.36423799999999995 0.44655100000000003 1.0000\n Li Li2 1.0 0.48104000000000013 0.8642380000000001 0.9465510000000003 1.0000\n Li Li3 1.0 0.018959999999999998 0.63576 0.55345 1.0000\n Li Li4 1.0 0.518959 0.13575899999999996 0.05345200000000002 1.0000\n V V1 1.0 0.499999 0.500002 0.500002 1.0000\n V V2 1.0 0.999996 5.83866719613984e-17 3.0000000000000005e-06 1.0000\n Cr Cr1 1.0 0.5000190000000001 0.49999100000000013 0.999965 1.0000\n Cr Cr2 1.0 0.999999 3.19999999999762e-05 0.5000070000000001 1.0000\n P P1 1.0 0.520408 0.16043300000000002 0.599894 1.0000\n P P2 1.0 0.020403999999999978 0.660434 0.099892 1.0000\n P P3 1.0 0.47959000000000007 0.839565 0.400111 1.0000\n P P4 1.0 0.9795910000000001 0.33956499999999995 0.90011 1.0000\n O O1 1.0 0.56308 0.31551 0.5979200000000001 1.0000\n O O2 1.0 0.06308299999999996 0.8155079999999999 0.097921 1.0000\n O O3 1.0 0.436919 0.684489 0.402083 1.0000\n O O4 1.0 0.9369200000000002 0.184488 0.902079 1.0000\n O O5 1.0 0.33887399999999995 0.12529699999999996 0.4826540000000002 1.0000\n O O6 1.0 0.838871 0.6252929999999998 0.9826570000000003 1.0000\n O O7 1.0 0.6611330000000002 0.87471 0.517343 1.0000\n O O8 1.0 0.16112300000000002 0.374704 0.017347 1.0000\n O O9 1.0 0.81423 0.153776 0.502586 1.0000\n O O10 1.0 0.314215 0.653775 0.00259 1.0000\n O O11 1.0 0.18576999999999996 0.846223 0.4974140000000001 1.0000\n O O12 1.0 0.685778 0.346221 0.9974170000000002 1.0000\n O O13 1.0 0.60094 0.935712 0.175828 1.0000\n O O14 1.0 0.10094899999999978 0.4357149999999999 0.6758270000000002 1.0000\n O O15 1.0 0.399053 0.064284 0.824175 1.0000\n O O16 1.0 0.899057 0.564283 0.324174 1.0000\n F F1 1.0 0.13486600000000004 0.063875 0.203796 1.0000\n F F2 1.0 0.634864 0.5638719999999999 0.7037970000000003 1.0000\n F F3 1.0 0.8651319999999998 0.9361260000000001 0.7962070000000003 1.0000\n F F4 1.0 0.36513899999999994 0.436124 0.2962000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P4O16F4Tc\n_chemical_formula_sum \"Li4 V2 Cr2 P4 O16 F4 Tc1\"\n_cell_length_a 5.37201066\n_cell_length_b 10.2257436\n_cell_length_c 7.3471609\n_cell_angle_alpha 76.01483243999999\n_cell_angle_beta 73.07426687\n_cell_angle_gamma 99.89994098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9810390000000005 0.36423799999999995 0.44655100000000003 1.0000\n Li Li2 1.0 0.48104000000000013 0.8642380000000001 0.9465510000000003 1.0000\n Li Li3 1.0 0.018959999999999998 0.63576 0.55345 1.0000\n Li Li4 1.0 0.518959 0.13575899999999996 0.05345200000000002 1.0000\n V V1 1.0 0.499999 0.500002 0.500002 1.0000\n V V2 1.0 0.999996 5.83866719613984e-17 3.0000000000000005e-06 1.0000\n Cr Cr1 1.0 0.5000190000000001 0.49999100000000013 0.999965 1.0000\n Cr Cr2 1.0 0.999999 3.19999999999762e-05 0.5000070000000001 1.0000\n P P1 1.0 0.520408 0.16043300000000002 0.599894 1.0000\n P P2 1.0 0.020403999999999978 0.660434 0.099892 1.0000\n P P3 1.0 0.47959000000000007 0.839565 0.400111 1.0000\n P P4 1.0 0.9795910000000001 0.33956499999999995 0.90011 1.0000\n O O1 1.0 0.56308 0.31551 0.5979200000000001 1.0000\n O O2 1.0 0.06308299999999996 0.8155079999999999 0.097921 1.0000\n O O3 1.0 0.436919 0.684489 0.402083 1.0000\n O O4 1.0 0.9369200000000002 0.184488 0.902079 1.0000\n O O5 1.0 0.33887399999999995 0.12529699999999996 0.4826540000000002 1.0000\n O O6 1.0 0.838871 0.6252929999999998 0.9826570000000003 1.0000\n O O7 1.0 0.6611330000000002 0.87471 0.517343 1.0000\n O O8 1.0 0.16112300000000002 0.374704 0.017347 1.0000\n O O9 1.0 0.81423 0.153776 0.502586 1.0000\n O O10 1.0 0.314215 0.653775 0.00259 1.0000\n O O11 1.0 0.18576999999999996 0.846223 0.4974140000000001 1.0000\n O O12 1.0 0.685778 0.346221 0.9974170000000002 1.0000\n O O13 1.0 0.60094 0.935712 0.175828 1.0000\n O O14 1.0 0.10094899999999978 0.4357149999999999 0.6758270000000002 1.0000\n O O15 1.0 0.399053 0.064284 0.824175 1.0000\n O O16 1.0 0.899057 0.564283 0.324174 1.0000\n F F1 1.0 0.13486600000000004 0.063875 0.203796 1.0000\n F F2 1.0 0.634864 0.5638719999999999 0.7037970000000003 1.0000\n F F3 1.0 0.8651319999999998 0.9361260000000001 0.7962070000000003 1.0000\n F F4 1.0 0.36513899999999994 0.436124 0.2962000000000001 1.0000\n Tc Tc1 1.0 0.9542659000000001 0.13375380000000006 0.6540080999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a378b204-41d7-48a5-a731-87c79ba1fad1", "mp_id": "mp-1516711", "action_prompt": "Insert a H atom in the line between atoms at indices 20 and 1, and the inserted atom must be 0.74 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24\n_chemical_formula_sum \"Sr8 Sm4 Nb4 O24\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24H\n_chemical_formula_sum \"Sr8 Sm4 Nb4 O24 H1\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n H H1 1.0 0.2526317787 0.44500411326 0.18535074179999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bda5dbd1-cd1a-496c-8f49-41d439aaad20", "mp_id": "mp-866741", "action_prompt": "Insert a Br atom in the line between atoms at indices 22 and 50, and the inserted atom must be 2.13 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNd9Mo16O35\n_chemical_formula_sum \"Li1 Nd9 Mo16 O35\"\n_cell_length_a 10.15639579\n_cell_length_b 10.15639579\n_cell_length_c 9.90256916\n_cell_angle_alpha 79.14377329000001\n_cell_angle_beta 79.14377329000001\n_cell_angle_gamma 50.938229719999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd1 1.0 0.617713 0.072597 0.202353 1.0000\n Nd Nd2 1.0 0.9274030000000001 0.382287 0.797647 1.0000\n Nd Nd3 1.0 0.382287 0.927403 0.797647 1.0000\n Nd Nd4 1.0 0.07259699999999995 0.617713 0.202353 1.0000\n Nd Nd5 1.0 0.298082 0.298082 0.534022 1.0000\n Nd Nd6 1.0 0.7019180000000003 0.7019180000000002 0.46597799999999995 1.0000\n Nd Nd7 1.0 0.692041 0.692041 0.066925 1.0000\n Nd Nd8 1.0 0.307959 0.307959 0.933075 1.0000\n Nd Nd9 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Mo Mo1 1.0 0.738159 0.062 0.829383 1.0000\n Mo Mo2 1.0 0.938 0.261841 0.170617 1.0000\n Mo Mo3 1.0 0.2618409999999999 0.938 0.170617 1.0000\n Mo Mo4 1.0 0.06200000000000003 0.738159 0.829383 1.0000\n Mo Mo5 1.0 0.788978 0.788978 0.745488 1.0000\n Mo Mo6 1.0 0.211022 0.211022 0.254512 1.0000\n Mo Mo7 1.0 0.729708 0.046450000000000005 0.551437 1.0000\n Mo Mo8 1.0 0.95355 0.270292 0.448563 1.0000\n Mo Mo9 1.0 0.27029200000000003 0.95355 0.448563 1.0000\n Mo Mo10 1.0 0.04645000000000003 0.729708 0.551437 1.0000\n Mo Mo11 1.0 0.99039 0.99039 0.356034 1.0000\n Mo Mo12 1.0 0.009610000000000007 0.009610000000000007 0.643966 1.0000\n Mo Mo13 1.0 0.3171609999999999 0.686195 0.355998 1.0000\n Mo Mo14 1.0 0.31380500000000006 0.682839 0.644002 1.0000\n Mo Mo15 1.0 0.682839 0.313805 0.644002 1.0000\n Mo Mo16 1.0 0.6861950000000001 0.3171610000000002 0.355998 1.0000\n O O1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O2 1.0 0.560075 0.206084 0.405219 1.0000\n O O3 1.0 0.7939159999999997 0.439925 0.594781 1.0000\n O O4 1.0 0.43992500000000023 0.793916 0.594781 1.0000\n O O5 1.0 0.206084 0.560075 0.405219 1.0000\n O O6 1.0 0.8979860000000001 0.897986 0.986732 1.0000\n O O7 1.0 0.102014 0.102014 0.013268000000000002 1.0000\n O O8 1.0 0.4938939999999999 0.4938940000000003 0.233294 1.0000\n O O9 1.0 0.5061060000000003 0.5061059999999997 0.766706 1.0000\n O O10 1.0 0.5416459999999998 0.222007 0.693034 1.0000\n O O11 1.0 0.777993 0.458354 0.306966 1.0000\n O O12 1.0 0.4583540000000001 0.777993 0.306966 1.0000\n O O13 1.0 0.22200699999999993 0.5416460000000001 0.693034 1.0000\n O O14 1.0 0.606507 0.934436 0.607383 1.0000\n O O15 1.0 0.06556399999999997 0.393493 0.392617 1.0000\n O O16 1.0 0.393493 0.06556400000000001 0.392617 1.0000\n O O17 1.0 0.9344359999999999 0.6065070000000004 0.607383 1.0000\n O O18 1.0 0.7766310000000002 0.425232 0.019597 1.0000\n O O19 1.0 0.5747679999999998 0.22336900000000004 0.980403 1.0000\n O O20 1.0 0.22336899999999996 0.574768 0.980403 1.0000\n O O21 1.0 0.4252319999999999 0.776631 0.019597 1.0000\n O O22 1.0 0.6751819999999997 0.6751820000000003 0.811259 1.0000\n O O23 1.0 0.32481800000000005 0.324818 0.188741 1.0000\n O O24 1.0 0.6164230000000003 0.947545 0.887829 1.0000\n O O25 1.0 0.052454999999999904 0.3835770000000001 0.112171 1.0000\n O O26 1.0 0.38357699999999995 0.052455 0.112171 1.0000\n O O27 1.0 0.947545 0.616423 0.887829 1.0000\n O O28 1.0 0.7686909999999999 0.768691 0.23191700000000004 1.0000\n O O29 1.0 0.23130900000000004 0.23130899999999996 0.768083 1.0000\n O O30 1.0 0.873214 0.873214 0.398139 1.0000\n O O31 1.0 0.12678600000000012 0.12678599999999993 0.601861 1.0000\n O O32 1.0 0.8562240000000001 0.18261299999999997 0.798428 1.0000\n O O33 1.0 0.8173869999999998 0.143776 0.201572 1.0000\n O O34 1.0 0.14377599999999996 0.817387 0.201572 1.0000\n O O35 1.0 0.182613 0.856224 0.798428 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNd9Mo16O35Br\n_chemical_formula_sum \"Li1 Nd9 Mo16 O35 Br1\"\n_cell_length_a 10.15639579\n_cell_length_b 10.15639579\n_cell_length_c 9.90256916\n_cell_angle_alpha 79.14377329000001\n_cell_angle_beta 79.14377329000001\n_cell_angle_gamma 50.938229719999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd1 1.0 0.617713 0.072597 0.202353 1.0000\n Nd Nd2 1.0 0.9274030000000001 0.382287 0.797647 1.0000\n Nd Nd3 1.0 0.382287 0.927403 0.797647 1.0000\n Nd Nd4 1.0 0.07259699999999995 0.617713 0.202353 1.0000\n Nd Nd5 1.0 0.298082 0.298082 0.534022 1.0000\n Nd Nd6 1.0 0.7019180000000003 0.7019180000000002 0.46597799999999995 1.0000\n Nd Nd7 1.0 0.692041 0.692041 0.066925 1.0000\n Nd Nd8 1.0 0.307959 0.307959 0.933075 1.0000\n Nd Nd9 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Mo Mo1 1.0 0.738159 0.062 0.829383 1.0000\n Mo Mo2 1.0 0.938 0.261841 0.170617 1.0000\n Mo Mo3 1.0 0.2618409999999999 0.938 0.170617 1.0000\n Mo Mo4 1.0 0.06200000000000003 0.738159 0.829383 1.0000\n Mo Mo5 1.0 0.788978 0.788978 0.745488 1.0000\n Mo Mo6 1.0 0.211022 0.211022 0.254512 1.0000\n Mo Mo7 1.0 0.729708 0.046450000000000005 0.551437 1.0000\n Mo Mo8 1.0 0.95355 0.270292 0.448563 1.0000\n Mo Mo9 1.0 0.27029200000000003 0.95355 0.448563 1.0000\n Mo Mo10 1.0 0.04645000000000003 0.729708 0.551437 1.0000\n Mo Mo11 1.0 0.99039 0.99039 0.356034 1.0000\n Mo Mo12 1.0 0.009610000000000007 0.009610000000000007 0.643966 1.0000\n Mo Mo13 1.0 0.3171609999999999 0.686195 0.355998 1.0000\n Mo Mo14 1.0 0.31380500000000006 0.682839 0.644002 1.0000\n Mo Mo15 1.0 0.682839 0.313805 0.644002 1.0000\n Mo Mo16 1.0 0.6861950000000001 0.3171610000000002 0.355998 1.0000\n O O1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O2 1.0 0.560075 0.206084 0.405219 1.0000\n O O3 1.0 0.7939159999999997 0.439925 0.594781 1.0000\n O O4 1.0 0.43992500000000023 0.793916 0.594781 1.0000\n O O5 1.0 0.206084 0.560075 0.405219 1.0000\n O O6 1.0 0.8979860000000001 0.897986 0.986732 1.0000\n O O7 1.0 0.102014 0.102014 0.013268000000000002 1.0000\n O O8 1.0 0.4938939999999999 0.4938940000000003 0.233294 1.0000\n O O9 1.0 0.5061060000000003 0.5061059999999997 0.766706 1.0000\n O O10 1.0 0.5416459999999998 0.222007 0.693034 1.0000\n O O11 1.0 0.777993 0.458354 0.306966 1.0000\n O O12 1.0 0.4583540000000001 0.777993 0.306966 1.0000\n O O13 1.0 0.22200699999999993 0.5416460000000001 0.693034 1.0000\n O O14 1.0 0.606507 0.934436 0.607383 1.0000\n O O15 1.0 0.06556399999999997 0.393493 0.392617 1.0000\n O O16 1.0 0.393493 0.06556400000000001 0.392617 1.0000\n O O17 1.0 0.9344359999999999 0.6065070000000004 0.607383 1.0000\n O O18 1.0 0.7766310000000002 0.425232 0.019597 1.0000\n O O19 1.0 0.5747679999999998 0.22336900000000004 0.980403 1.0000\n O O20 1.0 0.22336899999999996 0.574768 0.980403 1.0000\n O O21 1.0 0.4252319999999999 0.776631 0.019597 1.0000\n O O22 1.0 0.6751819999999997 0.6751820000000003 0.811259 1.0000\n O O23 1.0 0.32481800000000005 0.324818 0.188741 1.0000\n O O24 1.0 0.6164230000000003 0.947545 0.887829 1.0000\n O O25 1.0 0.052454999999999904 0.3835770000000001 0.112171 1.0000\n O O26 1.0 0.38357699999999995 0.052455 0.112171 1.0000\n O O27 1.0 0.947545 0.616423 0.887829 1.0000\n O O28 1.0 0.7686909999999999 0.768691 0.23191700000000004 1.0000\n O O29 1.0 0.23130900000000004 0.23130899999999996 0.768083 1.0000\n O O30 1.0 0.873214 0.873214 0.398139 1.0000\n O O31 1.0 0.12678600000000012 0.12678599999999993 0.601861 1.0000\n O O32 1.0 0.8562240000000001 0.18261299999999997 0.798428 1.0000\n O O33 1.0 0.8173869999999998 0.143776 0.201572 1.0000\n O O34 1.0 0.14377599999999996 0.817387 0.201572 1.0000\n O O35 1.0 0.182613 0.856224 0.798428 1.0000\n Br Br1 1.0 0.22583742999999998 0.58179179 0.271877685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae423659-cb03-4752-8e75-318b1490c635", "mp_id": "mp-757167", "action_prompt": "Insert a Be atom in the line between atoms at indices 37 and 0, and the inserted atom must be 1.31 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Si6Ni6O24\n_chemical_formula_sum \"Li12 Si6 Ni6 O24\"\n_cell_length_a 5.01778106\n_cell_length_b 8.691764240000001\n_cell_length_c 12.53414011\n_cell_angle_alpha 110.25805743\n_cell_angle_beta 101.56827368999998\n_cell_angle_gamma 89.99330671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.195867 0.509099 0.584786 1.0000\n Li Li2 1.0 0.696004 0.009035999999999985 0.584921 1.0000\n Li Li3 1.0 0.6824709999999999 0.8022249999999999 0.9184519999999999 1.0000\n Li Li4 1.0 0.1825780000000001 0.3023200000000001 0.918562 1.0000\n Li Li5 1.0 0.9994039999999998 0.5658610000000002 0.251718 1.0000\n Li Li6 1.0 0.499055 0.065796 0.25174 1.0000\n Li Li7 1.0 0.24616 0.710742 0.080523 1.0000\n Li Li8 1.0 0.746592 0.210676 0.080521 1.0000\n Li Li9 1.0 0.2767149999999998 0.935579 0.7476459999999999 1.0000\n Li Li10 1.0 0.7767109999999998 0.435422 0.747493 1.0000\n Li Li11 1.0 0.09810099999999997 0.9747440000000002 0.413871 1.0000\n Li Li12 1.0 0.5981309999999999 0.474823 0.4141079999999999 1.0000\n Si Si1 1.0 0.24999099999999996 0.239597 0.667584 1.0000\n Si Si2 1.0 0.750046 0.739671 0.667653 1.0000\n Si Si3 1.0 0.567746 0.756173 0.33419 1.0000\n Si Si4 1.0 0.067603 0.256119 0.334193 1.0000\n Si Si5 1.0 0.68358 0.505709 0.000919 1.0000\n Si Si6 1.0 0.183555 0.005671 0.00087 1.0000\n Ni Ni1 1.0 0.32586800000000005 0.356221 0.159764 1.0000\n Ni Ni2 1.0 0.209184 0.7312159999999999 0.493149 1.0000\n Ni Ni3 1.0 0.705056 0.152399 0.825936 1.0000\n Ni Ni4 1.0 0.824769 0.856445 0.159434 1.0000\n Ni Ni5 1.0 0.709087 0.23052699999999998 0.4927789999999999 1.0000\n Ni Ni6 1.0 0.20535100000000012 0.652224 0.825908 1.0000\n O O1 1.0 0.476006 0.635391 0.962688 1.0000\n O O2 1.0 0.9762069999999998 0.13540099999999977 0.9625659999999999 1.0000\n O O3 1.0 0.419346 0.5684880000000002 0.296226 1.0000\n O O4 1.0 0.919017 0.06845599999999996 0.296152 1.0000\n O O5 1.0 0.04915300000000004 0.740028 0.629781 1.0000\n O O6 1.0 0.549046 0.23982500000000004 0.629672 1.0000\n O O7 1.0 0.514207 0.618911 0.558896 1.0000\n O O8 1.0 0.014108000000000002 0.11873300000000002 0.558879 1.0000\n O O9 1.0 0.004332000000000009 0.326339 0.225641 1.0000\n O O10 1.0 0.504183 0.8263609999999999 0.225641 1.0000\n O O11 1.0 0.320483 0.8939159999999999 0.8925239999999999 1.0000\n O O12 1.0 0.82064 0.393993 0.892594 1.0000\n O O13 1.0 0.6505279999999999 0.928092 0.7070839999999999 1.0000\n O O14 1.0 0.150534 0.428053 0.707022 1.0000\n O O15 1.0 0.900218 0.751061 0.37414 1.0000\n O O16 1.0 0.400067 0.25097299999999995 0.3741319999999999 1.0000\n O O17 1.0 0.010055 0.881749 0.040685 1.0000\n O O18 1.0 0.510562 0.381547 0.040692 1.0000\n O O19 1.0 0.9256280000000001 0.618334 0.111489 1.0000\n O O20 1.0 0.425806 0.118206 0.111448 1.0000\n O O21 1.0 0.44305099999999986 0.8764619999999999 0.44454199999999994 1.0000\n O O22 1.0 0.9426399999999999 0.37627 0.444548 1.0000\n O O23 1.0 0.29729 0.172567 0.778067 1.0000\n O O24 1.0 0.797229 0.67252 0.778097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Si6Ni6O24Be\n_chemical_formula_sum \"Li12 Si6 Ni6 O24 Be1\"\n_cell_length_a 5.01778106\n_cell_length_b 8.691764240000001\n_cell_length_c 12.53414011\n_cell_angle_alpha 110.25805743\n_cell_angle_beta 101.56827368999998\n_cell_angle_gamma 89.99330671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.195867 0.509099 0.584786 1.0000\n Li Li2 1.0 0.696004 0.009035999999999985 0.584921 1.0000\n Li Li3 1.0 0.6824709999999999 0.8022249999999999 0.9184519999999999 1.0000\n Li Li4 1.0 0.1825780000000001 0.3023200000000001 0.918562 1.0000\n Li Li5 1.0 0.9994039999999998 0.5658610000000002 0.251718 1.0000\n Li Li6 1.0 0.499055 0.065796 0.25174 1.0000\n Li Li7 1.0 0.24616 0.710742 0.080523 1.0000\n Li Li8 1.0 0.746592 0.210676 0.080521 1.0000\n Li Li9 1.0 0.2767149999999998 0.935579 0.7476459999999999 1.0000\n Li Li10 1.0 0.7767109999999998 0.435422 0.747493 1.0000\n Li Li11 1.0 0.09810099999999997 0.9747440000000002 0.413871 1.0000\n Li Li12 1.0 0.5981309999999999 0.474823 0.4141079999999999 1.0000\n Si Si1 1.0 0.24999099999999996 0.239597 0.667584 1.0000\n Si Si2 1.0 0.750046 0.739671 0.667653 1.0000\n Si Si3 1.0 0.567746 0.756173 0.33419 1.0000\n Si Si4 1.0 0.067603 0.256119 0.334193 1.0000\n Si Si5 1.0 0.68358 0.505709 0.000919 1.0000\n Si Si6 1.0 0.183555 0.005671 0.00087 1.0000\n Ni Ni1 1.0 0.32586800000000005 0.356221 0.159764 1.0000\n Ni Ni2 1.0 0.209184 0.7312159999999999 0.493149 1.0000\n Ni Ni3 1.0 0.705056 0.152399 0.825936 1.0000\n Ni Ni4 1.0 0.824769 0.856445 0.159434 1.0000\n Ni Ni5 1.0 0.709087 0.23052699999999998 0.4927789999999999 1.0000\n Ni Ni6 1.0 0.20535100000000012 0.652224 0.825908 1.0000\n O O1 1.0 0.476006 0.635391 0.962688 1.0000\n O O2 1.0 0.9762069999999998 0.13540099999999977 0.9625659999999999 1.0000\n O O3 1.0 0.419346 0.5684880000000002 0.296226 1.0000\n O O4 1.0 0.919017 0.06845599999999996 0.296152 1.0000\n O O5 1.0 0.04915300000000004 0.740028 0.629781 1.0000\n O O6 1.0 0.549046 0.23982500000000004 0.629672 1.0000\n O O7 1.0 0.514207 0.618911 0.558896 1.0000\n O O8 1.0 0.014108000000000002 0.11873300000000002 0.558879 1.0000\n O O9 1.0 0.004332000000000009 0.326339 0.225641 1.0000\n O O10 1.0 0.504183 0.8263609999999999 0.225641 1.0000\n O O11 1.0 0.320483 0.8939159999999999 0.8925239999999999 1.0000\n O O12 1.0 0.82064 0.393993 0.892594 1.0000\n O O13 1.0 0.6505279999999999 0.928092 0.7070839999999999 1.0000\n O O14 1.0 0.150534 0.428053 0.707022 1.0000\n O O15 1.0 0.900218 0.751061 0.37414 1.0000\n O O16 1.0 0.400067 0.25097299999999995 0.3741319999999999 1.0000\n O O17 1.0 0.010055 0.881749 0.040685 1.0000\n O O18 1.0 0.510562 0.381547 0.040692 1.0000\n O O19 1.0 0.9256280000000001 0.618334 0.111489 1.0000\n O O20 1.0 0.425806 0.118206 0.111448 1.0000\n O O21 1.0 0.44305099999999986 0.8764619999999999 0.44454199999999994 1.0000\n O O22 1.0 0.9426399999999999 0.37627 0.444548 1.0000\n O O23 1.0 0.29729 0.172567 0.778067 1.0000\n O O24 1.0 0.797229 0.67252 0.778097 1.0000\n Be Be1 1.0 0.18117910799999998 0.482840096 0.624390464 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37e00681-2f51-423f-99c9-edbca61a26a9", "mp_id": "mp-1190262", "action_prompt": "Insert a Re atom in the line between atoms at indices 1 and 16, and the inserted atom must be 0.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2\n_chemical_formula_sum \"Zr10 Sb6 Ru2\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2Re\n_chemical_formula_sum \"Zr10 Sb6 Ru2 Re1\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Re Re1 1.0 0.27233306099999993 0.544666939 0.49999999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "661d3021-ecf0-4bab-b4f9-b41d47af6f2f", "mp_id": "mp-1110620", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 5, and the inserted atom must be 0.60 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2TlCoF6\n_chemical_formula_sum \"Na2 Tl1 Co1 F6\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2TlCoF6Pu\n_chemical_formula_sum \"Na2 Tl1 Co1 F6 Pu1\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n Pu Pu1 1.0 0.7863099999999997 0.3104627800000001 0.21369 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d2a4dd1-db7e-4e33-832e-36d83c32468c", "mp_id": "mp-1214585", "action_prompt": "Insert a Na atom in the line between atoms at indices 6 and 9, and the inserted atom must be 3.35 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PrCu3O6\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PrCu3O6Na\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6 Na1\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n Na Na1 1.0 0.40149999999999997 0.09849999999999999 0.5770141160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea3294b3-fab9-432a-a1d7-d0dbe20e1473", "mp_id": "mp-555776", "action_prompt": "Insert a Cr atom in the line between atoms at indices 6 and 57, and the inserted atom must be 4.40 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Sc4Mo12O48\n_chemical_formula_sum \"K12 Sc4 Mo12 O48\"\n_cell_length_a 9.38062564\n_cell_length_b 10.91916168\n_cell_length_c 13.68100805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.47390499 0.51284897 0.25 1.0000\n K K2 1.0 0.54129044 0.25 0.0 1.0000\n K K3 1.0 0.18208478999999997 0.275393 0.75 1.0000\n K K4 1.0 0.45870956 0.75 0.49999999999999994 1.0000\n K K5 1.0 0.47390499 0.9871510299999999 0.75 1.0000\n K K6 1.0 0.45870956 0.75 0.0 1.0000\n K K7 1.0 0.81791521 0.775393 0.75 1.0000\n K K8 1.0 0.18208478999999997 0.22460700000000003 0.25 1.0000\n K K9 1.0 0.52609501 0.48715103 0.75 1.0000\n K K10 1.0 0.54129044 0.25 0.49999999999999994 1.0000\n K K11 1.0 0.81791521 0.724607 0.25 1.0000\n K K12 1.0 0.52609501 0.012848970000000001 0.25 1.0000\n Sc Sc1 1.0 0.06477727 0.75 0.49999999999999994 1.0000\n Sc Sc2 1.0 0.06477727 0.75 0.0 1.0000\n Sc Sc3 1.0 0.93522273 0.25 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.93522273 0.25 0.0 1.0000\n Mo Mo1 1.0 0.1832835 0.83050904 0.25 1.0000\n Mo Mo2 1.0 0.74780022 0.54776496 0.9945493700000001 1.0000\n Mo Mo3 1.0 0.25219978 0.04776496 0.9945493700000001 1.0000\n Mo Mo4 1.0 0.8167164999999998 0.33050904 0.25 1.0000\n Mo Mo5 1.0 0.74780022 0.95223504 0.49454937 1.0000\n Mo Mo6 1.0 0.25219978 0.45223504 0.00545063 1.0000\n Mo Mo7 1.0 0.1832835 0.66949096 0.75 1.0000\n Mo Mo8 1.0 0.74780022 0.95223504 0.00545063 1.0000\n Mo Mo9 1.0 0.25219978 0.45223504 0.49454937 1.0000\n Mo Mo10 1.0 0.25219978 0.04776496 0.50545063 1.0000\n Mo Mo11 1.0 0.74780022 0.54776496 0.50545063 1.0000\n Mo Mo12 1.0 0.8167164999999998 0.16949096 0.75 1.0000\n O O1 1.0 0.69121876 0.88562865 0.3851317600000001 1.0000\n O O2 1.0 0.61079047 0.57087258 0.07859655000000003 1.0000\n O O3 1.0 0.61079047 0.57087258 0.42140345000000007 1.0000\n O O4 1.0 0.65585934 0.24996430000000003 0.75 1.0000\n O O5 1.0 0.30878124 0.3856286500000001 0.11486824 1.0000\n O O6 1.0 0.07339597 0.70543428 0.64682942 1.0000\n O O7 1.0 0.222877 0.51462676 0.75 1.0000\n O O8 1.0 0.90462331 0.8762846299999999 0.96385398 1.0000\n O O9 1.0 0.22354668 0.61400203 0.02115681 1.0000\n O O10 1.0 0.22354668 0.88599797 0.97884319 1.0000\n O O11 1.0 0.77645332 0.38599796999999997 0.52115681 1.0000\n O O12 1.0 0.90462331 0.62371537 0.03614602 1.0000\n O O13 1.0 0.9266040299999999 0.20543428 0.64682942 1.0000\n O O14 1.0 0.9266040299999999 0.20543428 0.8531705800000001 1.0000\n O O15 1.0 0.38920952999999997 0.42912742 0.57859655 1.0000\n O O16 1.0 0.34414066 0.7499643000000001 0.75 1.0000\n O O17 1.0 0.34414066 0.7500357 0.25 1.0000\n O O18 1.0 0.65585934 0.2500357 0.25 1.0000\n O O19 1.0 0.09537669 0.12371537 0.03614602 1.0000\n O O20 1.0 0.222877 0.98537324 0.25 1.0000\n O O21 1.0 0.69121876 0.88562865 0.11486824 1.0000\n O O22 1.0 0.30878124 0.11437135000000001 0.61486824 1.0000\n O O23 1.0 0.09537669 0.37628463 0.96385398 1.0000\n O O24 1.0 0.09537669 0.37628463 0.53614602 1.0000\n O O25 1.0 0.77645332 0.11400203 0.02115681 1.0000\n O O26 1.0 0.777123 0.48537324 0.25 1.0000\n O O27 1.0 0.77645332 0.11400203 0.47884319 1.0000\n O O28 1.0 0.90462331 0.62371537 0.46385398 1.0000\n O O29 1.0 0.61079047 0.92912742 0.9214034500000002 1.0000\n O O30 1.0 0.9266040299999999 0.29456572 0.14682942 1.0000\n O O31 1.0 0.22354668 0.61400203 0.47884319 1.0000\n O O32 1.0 0.38920952999999997 0.42912742 0.9214034500000002 1.0000\n O O33 1.0 0.30878124 0.3856286500000001 0.3851317600000001 1.0000\n O O34 1.0 0.09537669 0.12371537 0.46385398 1.0000\n O O35 1.0 0.77645332 0.38599796999999997 0.97884319 1.0000\n O O36 1.0 0.777123 0.01462676 0.75 1.0000\n O O37 1.0 0.22354668 0.88599797 0.52115681 1.0000\n O O38 1.0 0.30878124 0.11437135000000001 0.88513176 1.0000\n O O39 1.0 0.69121876 0.61437135 0.61486824 1.0000\n O O40 1.0 0.61079047 0.92912742 0.57859655 1.0000\n O O41 1.0 0.90462331 0.8762846299999999 0.53614602 1.0000\n O O42 1.0 0.07339597 0.79456572 0.35317058 1.0000\n O O43 1.0 0.07339597 0.70543428 0.8531705800000001 1.0000\n O O44 1.0 0.38920952999999997 0.07087258 0.07859655000000003 1.0000\n O O45 1.0 0.07339597 0.79456572 0.14682942 1.0000\n O O46 1.0 0.38920952999999997 0.07087258 0.42140345000000007 1.0000\n O O47 1.0 0.69121876 0.61437135 0.88513176 1.0000\n O O48 1.0 0.9266040299999999 0.29456572 0.35317058 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Sc4Mo12O48Cr\n_chemical_formula_sum \"K12 Sc4 Mo12 O48 Cr1\"\n_cell_length_a 9.38062564\n_cell_length_b 10.91916168\n_cell_length_c 13.68100805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.47390499 0.51284897 0.25 1.0000\n K K2 1.0 0.54129044 0.25 0.0 1.0000\n K K3 1.0 0.18208478999999997 0.275393 0.75 1.0000\n K K4 1.0 0.45870956 0.75 0.49999999999999994 1.0000\n K K5 1.0 0.47390499 0.9871510299999999 0.75 1.0000\n K K6 1.0 0.45870956 0.75 0.0 1.0000\n K K7 1.0 0.81791521 0.775393 0.75 1.0000\n K K8 1.0 0.18208478999999997 0.22460700000000003 0.25 1.0000\n K K9 1.0 0.52609501 0.48715103 0.75 1.0000\n K K10 1.0 0.54129044 0.25 0.49999999999999994 1.0000\n K K11 1.0 0.81791521 0.724607 0.25 1.0000\n K K12 1.0 0.52609501 0.012848970000000001 0.25 1.0000\n Sc Sc1 1.0 0.06477727 0.75 0.49999999999999994 1.0000\n Sc Sc2 1.0 0.06477727 0.75 0.0 1.0000\n Sc Sc3 1.0 0.93522273 0.25 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.93522273 0.25 0.0 1.0000\n Mo Mo1 1.0 0.1832835 0.83050904 0.25 1.0000\n Mo Mo2 1.0 0.74780022 0.54776496 0.9945493700000001 1.0000\n Mo Mo3 1.0 0.25219978 0.04776496 0.9945493700000001 1.0000\n Mo Mo4 1.0 0.8167164999999998 0.33050904 0.25 1.0000\n Mo Mo5 1.0 0.74780022 0.95223504 0.49454937 1.0000\n Mo Mo6 1.0 0.25219978 0.45223504 0.00545063 1.0000\n Mo Mo7 1.0 0.1832835 0.66949096 0.75 1.0000\n Mo Mo8 1.0 0.74780022 0.95223504 0.00545063 1.0000\n Mo Mo9 1.0 0.25219978 0.45223504 0.49454937 1.0000\n Mo Mo10 1.0 0.25219978 0.04776496 0.50545063 1.0000\n Mo Mo11 1.0 0.74780022 0.54776496 0.50545063 1.0000\n Mo Mo12 1.0 0.8167164999999998 0.16949096 0.75 1.0000\n O O1 1.0 0.69121876 0.88562865 0.3851317600000001 1.0000\n O O2 1.0 0.61079047 0.57087258 0.07859655000000003 1.0000\n O O3 1.0 0.61079047 0.57087258 0.42140345000000007 1.0000\n O O4 1.0 0.65585934 0.24996430000000003 0.75 1.0000\n O O5 1.0 0.30878124 0.3856286500000001 0.11486824 1.0000\n O O6 1.0 0.07339597 0.70543428 0.64682942 1.0000\n O O7 1.0 0.222877 0.51462676 0.75 1.0000\n O O8 1.0 0.90462331 0.8762846299999999 0.96385398 1.0000\n O O9 1.0 0.22354668 0.61400203 0.02115681 1.0000\n O O10 1.0 0.22354668 0.88599797 0.97884319 1.0000\n O O11 1.0 0.77645332 0.38599796999999997 0.52115681 1.0000\n O O12 1.0 0.90462331 0.62371537 0.03614602 1.0000\n O O13 1.0 0.9266040299999999 0.20543428 0.64682942 1.0000\n O O14 1.0 0.9266040299999999 0.20543428 0.8531705800000001 1.0000\n O O15 1.0 0.38920952999999997 0.42912742 0.57859655 1.0000\n O O16 1.0 0.34414066 0.7499643000000001 0.75 1.0000\n O O17 1.0 0.34414066 0.7500357 0.25 1.0000\n O O18 1.0 0.65585934 0.2500357 0.25 1.0000\n O O19 1.0 0.09537669 0.12371537 0.03614602 1.0000\n O O20 1.0 0.222877 0.98537324 0.25 1.0000\n O O21 1.0 0.69121876 0.88562865 0.11486824 1.0000\n O O22 1.0 0.30878124 0.11437135000000001 0.61486824 1.0000\n O O23 1.0 0.09537669 0.37628463 0.96385398 1.0000\n O O24 1.0 0.09537669 0.37628463 0.53614602 1.0000\n O O25 1.0 0.77645332 0.11400203 0.02115681 1.0000\n O O26 1.0 0.777123 0.48537324 0.25 1.0000\n O O27 1.0 0.77645332 0.11400203 0.47884319 1.0000\n O O28 1.0 0.90462331 0.62371537 0.46385398 1.0000\n O O29 1.0 0.61079047 0.92912742 0.9214034500000002 1.0000\n O O30 1.0 0.9266040299999999 0.29456572 0.14682942 1.0000\n O O31 1.0 0.22354668 0.61400203 0.47884319 1.0000\n O O32 1.0 0.38920952999999997 0.42912742 0.9214034500000002 1.0000\n O O33 1.0 0.30878124 0.3856286500000001 0.3851317600000001 1.0000\n O O34 1.0 0.09537669 0.12371537 0.46385398 1.0000\n O O35 1.0 0.77645332 0.38599796999999997 0.97884319 1.0000\n O O36 1.0 0.777123 0.01462676 0.75 1.0000\n O O37 1.0 0.22354668 0.88599797 0.52115681 1.0000\n O O38 1.0 0.30878124 0.11437135000000001 0.88513176 1.0000\n O O39 1.0 0.69121876 0.61437135 0.61486824 1.0000\n O O40 1.0 0.61079047 0.92912742 0.57859655 1.0000\n O O41 1.0 0.90462331 0.8762846299999999 0.53614602 1.0000\n O O42 1.0 0.07339597 0.79456572 0.35317058 1.0000\n O O43 1.0 0.07339597 0.70543428 0.8531705800000001 1.0000\n O O44 1.0 0.38920952999999997 0.07087258 0.07859655000000003 1.0000\n O O45 1.0 0.07339597 0.79456572 0.14682942 1.0000\n O O46 1.0 0.38920952999999997 0.07087258 0.42140345000000007 1.0000\n O O47 1.0 0.69121876 0.61437135 0.88513176 1.0000\n O O48 1.0 0.9266040299999999 0.29456572 0.35317058 1.0000\n Cr Cr1 1.0 0.86649911254 0.56046320584 0.48038275074 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "795543c7-8a2f-4dca-a05e-1e9ca6fee7e7", "mp_id": "mp-1229067", "action_prompt": "Insert a Ti atom in the line between atoms at indices 5 and 60, and the inserted atom must be 3.27 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Y5Cu15O32\n_chemical_formula_sum \"Ba10 Y5 Cu15 O32\"\n_cell_length_a 5.517439\n_cell_length_b 13.252585109999998\n_cell_length_c 14.017815380000002\n_cell_angle_alpha 114.07744676\n_cell_angle_beta 100.45847076\n_cell_angle_gamma 90.37252548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.744325 0.1914310000000001 0.973516 1.0000\n Ba Ba2 1.0 0.9471300000000002 0.19052200000000002 0.3742480000000002 1.0000\n Ba Ba3 1.0 0.129092 0.19037299999999996 0.778075 1.0000\n Ba Ba4 1.0 0.33216500000000004 0.19117499999999998 0.17960200000000004 1.0000\n Ba Ba5 1.0 0.5395060000000002 0.19776100000000008 0.5790730000000001 1.0000\n Ba Ba6 1.0 0.8709080000000002 0.809627 0.22192500000000004 1.0000\n Ba Ba7 1.0 0.052869999999999986 0.809478 0.625752 1.0000\n Ba Ba8 1.0 0.255675 0.808569 0.026484000000000004 1.0000\n Ba Ba9 1.0 0.4604940000000001 0.8022389999999999 0.42092700000000005 1.0000\n Ba Ba10 1.0 0.6678350000000002 0.808825 0.820398 1.0000\n Y Y1 1.0 0.7998440000000002 0.500197 0.10027800000000002 1.0000\n Y Y2 1.0 0.399882 0.49864 0.299358 1.0000\n Y Y3 1.0 3.144073683418715e-17 0.4999999999999999 0.49999999999999994 1.0000\n Y Y4 1.0 0.6001180000000002 0.50136 0.7006420000000001 1.0000\n Y Y5 1.0 0.20015600000000003 0.499803 0.8997220000000001 1.0000\n Cu Cu1 1.0 0.6706300000000004 0.3627010000000001 0.8448980000000004 1.0000\n Cu Cu2 1.0 0.274016 0.362113 0.045238 1.0000\n Cu Cu3 1.0 0.870703 0.36203299999999994 0.24422100000000005 1.0000\n Cu Cu4 1.0 0.474402 0.362614 0.445369 1.0000\n Cu Cu5 1.0 0.07244600000000015 0.3624540000000001 0.6450110000000002 1.0000\n Cu Cu6 1.0 0.725984 0.637887 0.9547620000000002 1.0000\n Cu Cu7 1.0 0.32937000000000005 0.637299 0.155102 1.0000\n Cu Cu8 1.0 0.9275540000000002 0.637546 0.354989 1.0000\n Cu Cu9 1.0 0.5255980000000001 0.637386 0.5546310000000001 1.0000\n Cu Cu10 1.0 0.12929700000000002 0.637967 0.7557790000000001 1.0000\n Cu Cu11 1.0 0.6098380000000001 0.999963 0.703133 1.0000\n Cu Cu12 1.0 0.189689 4.6000000000040834e-05 0.896447 1.0000\n Cu Cu13 1.0 0.8103110000000001 0.999954 0.103553 1.0000\n Cu Cu14 1.0 0.390162 3.7000000000005893e-05 0.296867 1.0000\n Cu Cu15 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.975529 0.37751 0.951022 1.0000\n O O2 1.0 0.575977 0.380266 0.151908 1.0000\n O O3 1.0 0.17484600000000008 0.37686499999999995 0.35078900000000013 1.0000\n O O4 1.0 0.776792 0.380069 0.55244 1.0000\n O O5 1.0 0.3755560000000001 0.37929299999999994 0.751412 1.0000\n O O6 1.0 0.024471000000000007 0.62249 0.04897800000000001 1.0000\n O O7 1.0 0.624444 0.6207069999999998 0.24858800000000003 1.0000\n O O8 1.0 0.22320800000000007 0.619931 0.4475600000000001 1.0000\n O O9 1.0 0.8251540000000002 0.623135 0.649211 1.0000\n O O10 1.0 0.4240230000000001 0.6197340000000001 0.8480920000000001 1.0000\n O O11 1.0 0.47590300000000024 0.380894 0.9522220000000001 1.0000\n O O12 1.0 0.07648600000000001 0.380767 0.15229500000000004 1.0000\n O O13 1.0 0.676266 0.380922 0.352426 1.0000\n O O14 1.0 0.27664200000000005 0.38097400000000003 0.5521170000000001 1.0000\n O O15 1.0 0.875499 0.380978 0.752753 1.0000\n O O16 1.0 0.524097 0.619106 0.047778 1.0000\n O O17 1.0 0.124501 0.619022 0.247247 1.0000\n O O18 1.0 0.723358 0.619026 0.44788300000000003 1.0000\n O O19 1.0 0.32373400000000024 0.619078 0.6475740000000002 1.0000\n O O20 1.0 0.9235140000000002 0.6192329999999999 0.847705 1.0000\n O O21 1.0 0.6025200000000002 0.15072500000000005 0.7522910000000002 1.0000\n O O22 1.0 0.25666800000000023 0.15082000000000015 0.9687580000000003 1.0000\n O O23 1.0 0.803611 0.15072199999999997 0.151864 1.0000\n O O24 1.0 0.45786800000000005 0.15082000000000004 0.3683420000000001 1.0000\n O O25 1.0 0.029944 0.14985 0.559911 1.0000\n O O26 1.0 0.743332 0.84918 0.031242000000000002 1.0000\n O O27 1.0 0.39748 0.849275 0.247709 1.0000\n O O28 1.0 0.9700560000000007 0.85015 0.4400890000000001 1.0000\n O O29 1.0 0.5421320000000001 0.84918 0.631658 1.0000\n O O30 1.0 0.196389 0.849278 0.848136 1.0000\n O O31 1.0 0.899756 0.9999659999999999 0.799898 1.0000\n O O32 1.0 0.100244 3.4000000000005414e-05 0.200102 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Y5Cu15O32Ti\n_chemical_formula_sum \"Ba10 Y5 Cu15 O32 Ti1\"\n_cell_length_a 5.517439\n_cell_length_b 13.252585109999998\n_cell_length_c 14.017815380000002\n_cell_angle_alpha 114.07744676\n_cell_angle_beta 100.45847076\n_cell_angle_gamma 90.37252548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.744325 0.1914310000000001 0.973516 1.0000\n Ba Ba2 1.0 0.9471300000000002 0.19052200000000002 0.3742480000000002 1.0000\n Ba Ba3 1.0 0.129092 0.19037299999999996 0.778075 1.0000\n Ba Ba4 1.0 0.33216500000000004 0.19117499999999998 0.17960200000000004 1.0000\n Ba Ba5 1.0 0.5395060000000002 0.19776100000000008 0.5790730000000001 1.0000\n Ba Ba6 1.0 0.8709080000000002 0.809627 0.22192500000000004 1.0000\n Ba Ba7 1.0 0.052869999999999986 0.809478 0.625752 1.0000\n Ba Ba8 1.0 0.255675 0.808569 0.026484000000000004 1.0000\n Ba Ba9 1.0 0.4604940000000001 0.8022389999999999 0.42092700000000005 1.0000\n Ba Ba10 1.0 0.6678350000000002 0.808825 0.820398 1.0000\n Y Y1 1.0 0.7998440000000002 0.500197 0.10027800000000002 1.0000\n Y Y2 1.0 0.399882 0.49864 0.299358 1.0000\n Y Y3 1.0 3.144073683418715e-17 0.4999999999999999 0.49999999999999994 1.0000\n Y Y4 1.0 0.6001180000000002 0.50136 0.7006420000000001 1.0000\n Y Y5 1.0 0.20015600000000003 0.499803 0.8997220000000001 1.0000\n Cu Cu1 1.0 0.6706300000000004 0.3627010000000001 0.8448980000000004 1.0000\n Cu Cu2 1.0 0.274016 0.362113 0.045238 1.0000\n Cu Cu3 1.0 0.870703 0.36203299999999994 0.24422100000000005 1.0000\n Cu Cu4 1.0 0.474402 0.362614 0.445369 1.0000\n Cu Cu5 1.0 0.07244600000000015 0.3624540000000001 0.6450110000000002 1.0000\n Cu Cu6 1.0 0.725984 0.637887 0.9547620000000002 1.0000\n Cu Cu7 1.0 0.32937000000000005 0.637299 0.155102 1.0000\n Cu Cu8 1.0 0.9275540000000002 0.637546 0.354989 1.0000\n Cu Cu9 1.0 0.5255980000000001 0.637386 0.5546310000000001 1.0000\n Cu Cu10 1.0 0.12929700000000002 0.637967 0.7557790000000001 1.0000\n Cu Cu11 1.0 0.6098380000000001 0.999963 0.703133 1.0000\n Cu Cu12 1.0 0.189689 4.6000000000040834e-05 0.896447 1.0000\n Cu Cu13 1.0 0.8103110000000001 0.999954 0.103553 1.0000\n Cu Cu14 1.0 0.390162 3.7000000000005893e-05 0.296867 1.0000\n Cu Cu15 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.975529 0.37751 0.951022 1.0000\n O O2 1.0 0.575977 0.380266 0.151908 1.0000\n O O3 1.0 0.17484600000000008 0.37686499999999995 0.35078900000000013 1.0000\n O O4 1.0 0.776792 0.380069 0.55244 1.0000\n O O5 1.0 0.3755560000000001 0.37929299999999994 0.751412 1.0000\n O O6 1.0 0.024471000000000007 0.62249 0.04897800000000001 1.0000\n O O7 1.0 0.624444 0.6207069999999998 0.24858800000000003 1.0000\n O O8 1.0 0.22320800000000007 0.619931 0.4475600000000001 1.0000\n O O9 1.0 0.8251540000000002 0.623135 0.649211 1.0000\n O O10 1.0 0.4240230000000001 0.6197340000000001 0.8480920000000001 1.0000\n O O11 1.0 0.47590300000000024 0.380894 0.9522220000000001 1.0000\n O O12 1.0 0.07648600000000001 0.380767 0.15229500000000004 1.0000\n O O13 1.0 0.676266 0.380922 0.352426 1.0000\n O O14 1.0 0.27664200000000005 0.38097400000000003 0.5521170000000001 1.0000\n O O15 1.0 0.875499 0.380978 0.752753 1.0000\n O O16 1.0 0.524097 0.619106 0.047778 1.0000\n O O17 1.0 0.124501 0.619022 0.247247 1.0000\n O O18 1.0 0.723358 0.619026 0.44788300000000003 1.0000\n O O19 1.0 0.32373400000000024 0.619078 0.6475740000000002 1.0000\n O O20 1.0 0.9235140000000002 0.6192329999999999 0.847705 1.0000\n O O21 1.0 0.6025200000000002 0.15072500000000005 0.7522910000000002 1.0000\n O O22 1.0 0.25666800000000023 0.15082000000000015 0.9687580000000003 1.0000\n O O23 1.0 0.803611 0.15072199999999997 0.151864 1.0000\n O O24 1.0 0.45786800000000005 0.15082000000000004 0.3683420000000001 1.0000\n O O25 1.0 0.029944 0.14985 0.559911 1.0000\n O O26 1.0 0.743332 0.84918 0.031242000000000002 1.0000\n O O27 1.0 0.39748 0.849275 0.247709 1.0000\n O O28 1.0 0.9700560000000007 0.85015 0.4400890000000001 1.0000\n O O29 1.0 0.5421320000000001 0.84918 0.631658 1.0000\n O O30 1.0 0.196389 0.849278 0.848136 1.0000\n O O31 1.0 0.899756 0.9999659999999999 0.799898 1.0000\n O O32 1.0 0.100244 3.4000000000005414e-05 0.200102 1.0000\n Ti Ti1 1.0 0.8836588160000002 0.8937568379999999 0.477389066 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50821f66-a939-465e-bb92-95fc4b2ad16c", "mp_id": "mp-1020027", "action_prompt": "Insert a Tb atom in the line between atoms at indices 38 and 25, and the inserted atom must be 5.41 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16P8O28\n_chemical_formula_sum \"Li16 P8 O28\"\n_cell_length_a 5.300503\n_cell_length_b 8.596584\n_cell_length_c 13.95281911\n_cell_angle_alpha 67.84074955\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6803749999999998 0.44355899999999987 0.3092100000000001 1.0000\n Li Li2 1.0 0.819625 0.443559 0.80921 1.0000\n Li Li3 1.0 0.319625 0.5564409999999999 0.6907900000000002 1.0000\n Li Li4 1.0 0.180375 0.5564410000000001 0.19079 1.0000\n Li Li5 1.0 0.658147 0.050975999999999896 0.4193410000000002 1.0000\n Li Li6 1.0 0.841853 0.050975999999999896 0.9193410000000001 1.0000\n Li Li7 1.0 0.341853 0.9490239999999998 0.5806590000000003 1.0000\n Li Li8 1.0 0.158147 0.949024 0.080659 1.0000\n Li Li9 1.0 0.8659389999999999 0.11434899999999998 0.233689 1.0000\n Li Li10 1.0 0.634061 0.11434899999999983 0.7336890000000003 1.0000\n Li Li11 1.0 0.134061 0.8856509999999999 0.766311 1.0000\n Li Li12 1.0 0.365939 0.885651 0.2663110000000001 1.0000\n Li Li13 1.0 0.312286 0.539403 0.4181230000000001 1.0000\n Li Li14 1.0 0.187714 0.539403 0.918123 1.0000\n Li Li15 1.0 0.687714 0.46059700000000003 0.581877 1.0000\n Li Li16 1.0 0.8122859999999998 0.460597 0.08187700000000005 1.0000\n P P1 1.0 0.344012 0.2651839999999999 0.11036200000000004 1.0000\n P P2 1.0 0.155988 0.265184 0.610362 1.0000\n P P3 1.0 0.6559879999999999 0.734816 0.889638 1.0000\n P P4 1.0 0.8440119999999999 0.7348159999999999 0.38963800000000015 1.0000\n P P5 1.0 0.155396 0.24478799999999995 0.393136 1.0000\n P P6 1.0 0.34460399999999997 0.244788 0.893136 1.0000\n P P7 1.0 0.844604 0.755212 0.606864 1.0000\n P P8 1.0 0.655396 0.755212 0.10686400000000003 1.0000\n O O1 1.0 0.302236 0.08138800000000002 0.432809 1.0000\n O O2 1.0 0.197764 0.0813879999999999 0.9328090000000001 1.0000\n O O3 1.0 0.697764 0.9186119999999999 0.5671910000000001 1.0000\n O O4 1.0 0.802236 0.9186119999999999 0.06719100000000001 1.0000\n O O5 1.0 0.9008769999999999 0.23383300000000004 0.343262 1.0000\n O O6 1.0 0.599123 0.23383299999999993 0.843262 1.0000\n O O7 1.0 0.09912299999999999 0.7661669999999999 0.6567380000000003 1.0000\n O O8 1.0 0.400877 0.766167 0.15673800000000004 1.0000\n O O9 1.0 0.310726 0.39894100000000005 0.326311 1.0000\n O O10 1.0 0.18927399999999997 0.3989409999999998 0.8263110000000004 1.0000\n O O11 1.0 0.689274 0.6010589999999999 0.6736890000000003 1.0000\n O O12 1.0 0.810726 0.601059 0.17368900000000007 1.0000\n O O13 1.0 0.075631 0.2907919999999999 0.49225700000000017 1.0000\n O O14 1.0 0.424369 0.2907919999999998 0.9922570000000003 1.0000\n O O15 1.0 0.9243689999999999 0.709208 0.507743 1.0000\n O O16 1.0 0.575631 0.709208 0.007743000000000001 1.0000\n O O17 1.0 0.6747 0.58181 0.405168 1.0000\n O O18 1.0 0.8252999999999999 0.5818099999999998 0.9051680000000002 1.0000\n O O19 1.0 0.3253 0.4181899999999999 0.5948320000000001 1.0000\n O O20 1.0 0.1747 0.41819 0.094832 1.0000\n O O21 1.0 0.098307 0.730483 0.34028600000000003 1.0000\n O O22 1.0 0.40169299999999997 0.7304829999999999 0.840286 1.0000\n O O23 1.0 0.901693 0.2695169999999999 0.6597140000000002 1.0000\n O O24 1.0 0.598307 0.26951699999999995 0.159714 1.0000\n O O25 1.0 0.701663 0.9024349999999999 0.33860400000000007 1.0000\n O O26 1.0 0.798337 0.9024349999999999 0.8386040000000002 1.0000\n O O27 1.0 0.298337 0.09756500000000005 0.661396 1.0000\n O O28 1.0 0.201663 0.09756499999999999 0.16139600000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16P8O28Tb\n_chemical_formula_sum \"Li16 P8 O28 Tb1\"\n_cell_length_a 5.300503\n_cell_length_b 8.596584\n_cell_length_c 13.95281911\n_cell_angle_alpha 67.84074955\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6803749999999998 0.44355899999999987 0.3092100000000001 1.0000\n Li Li2 1.0 0.819625 0.443559 0.80921 1.0000\n Li Li3 1.0 0.319625 0.5564409999999999 0.6907900000000002 1.0000\n Li Li4 1.0 0.180375 0.5564410000000001 0.19079 1.0000\n Li Li5 1.0 0.658147 0.050975999999999896 0.4193410000000002 1.0000\n Li Li6 1.0 0.841853 0.050975999999999896 0.9193410000000001 1.0000\n Li Li7 1.0 0.341853 0.9490239999999998 0.5806590000000003 1.0000\n Li Li8 1.0 0.158147 0.949024 0.080659 1.0000\n Li Li9 1.0 0.8659389999999999 0.11434899999999998 0.233689 1.0000\n Li Li10 1.0 0.634061 0.11434899999999983 0.7336890000000003 1.0000\n Li Li11 1.0 0.134061 0.8856509999999999 0.766311 1.0000\n Li Li12 1.0 0.365939 0.885651 0.2663110000000001 1.0000\n Li Li13 1.0 0.312286 0.539403 0.4181230000000001 1.0000\n Li Li14 1.0 0.187714 0.539403 0.918123 1.0000\n Li Li15 1.0 0.687714 0.46059700000000003 0.581877 1.0000\n Li Li16 1.0 0.8122859999999998 0.460597 0.08187700000000005 1.0000\n P P1 1.0 0.344012 0.2651839999999999 0.11036200000000004 1.0000\n P P2 1.0 0.155988 0.265184 0.610362 1.0000\n P P3 1.0 0.6559879999999999 0.734816 0.889638 1.0000\n P P4 1.0 0.8440119999999999 0.7348159999999999 0.38963800000000015 1.0000\n P P5 1.0 0.155396 0.24478799999999995 0.393136 1.0000\n P P6 1.0 0.34460399999999997 0.244788 0.893136 1.0000\n P P7 1.0 0.844604 0.755212 0.606864 1.0000\n P P8 1.0 0.655396 0.755212 0.10686400000000003 1.0000\n O O1 1.0 0.302236 0.08138800000000002 0.432809 1.0000\n O O2 1.0 0.197764 0.0813879999999999 0.9328090000000001 1.0000\n O O3 1.0 0.697764 0.9186119999999999 0.5671910000000001 1.0000\n O O4 1.0 0.802236 0.9186119999999999 0.06719100000000001 1.0000\n O O5 1.0 0.9008769999999999 0.23383300000000004 0.343262 1.0000\n O O6 1.0 0.599123 0.23383299999999993 0.843262 1.0000\n O O7 1.0 0.09912299999999999 0.7661669999999999 0.6567380000000003 1.0000\n O O8 1.0 0.400877 0.766167 0.15673800000000004 1.0000\n O O9 1.0 0.310726 0.39894100000000005 0.326311 1.0000\n O O10 1.0 0.18927399999999997 0.3989409999999998 0.8263110000000004 1.0000\n O O11 1.0 0.689274 0.6010589999999999 0.6736890000000003 1.0000\n O O12 1.0 0.810726 0.601059 0.17368900000000007 1.0000\n O O13 1.0 0.075631 0.2907919999999999 0.49225700000000017 1.0000\n O O14 1.0 0.424369 0.2907919999999998 0.9922570000000003 1.0000\n O O15 1.0 0.9243689999999999 0.709208 0.507743 1.0000\n O O16 1.0 0.575631 0.709208 0.007743000000000001 1.0000\n O O17 1.0 0.6747 0.58181 0.405168 1.0000\n O O18 1.0 0.8252999999999999 0.5818099999999998 0.9051680000000002 1.0000\n O O19 1.0 0.3253 0.4181899999999999 0.5948320000000001 1.0000\n O O20 1.0 0.1747 0.41819 0.094832 1.0000\n O O21 1.0 0.098307 0.730483 0.34028600000000003 1.0000\n O O22 1.0 0.40169299999999997 0.7304829999999999 0.840286 1.0000\n O O23 1.0 0.901693 0.2695169999999999 0.6597140000000002 1.0000\n O O24 1.0 0.598307 0.26951699999999995 0.159714 1.0000\n O O25 1.0 0.701663 0.9024349999999999 0.33860400000000007 1.0000\n O O26 1.0 0.798337 0.9024349999999999 0.8386040000000002 1.0000\n O O27 1.0 0.298337 0.09756500000000005 0.661396 1.0000\n O O28 1.0 0.201663 0.09756499999999999 0.16139600000000004 1.0000\n Tb Tb1 1.0 0.394673955 0.25152722 0.8176161140000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e7210ae-be8e-40eb-97e3-14eaf5737140", "mp_id": "mp-1179899", "action_prompt": "Insert a Os atom in the line between atoms at indices 22 and 26, and the inserted atom must be 1.53 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4N8Cl8O8\n_chemical_formula_sum \"Pt4 N8 Cl8 O8\"\n_cell_length_a 7.528554\n_cell_length_b 7.528554\n_cell_length_c 16.85768\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.073586 1.0000\n Pt Pt2 1.0 0.0 0.0 0.573586 1.0000\n Pt Pt3 1.0 0.0 0.0 0.426414 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.49999999999999994 0.926414 1.0000\n N N1 1.0 0.49999999999999994 0.131304 0.284991 1.0000\n N N2 1.0 0.49999999999999994 0.8686959999999997 0.284991 1.0000\n N N3 1.0 0.631304 0.0 0.7849910000000002 1.0000\n N N4 1.0 0.368696 0.0 0.7849910000000002 1.0000\n N N5 1.0 0.0 0.368696 0.215009 1.0000\n N N6 1.0 0.0 0.631304 0.215009 1.0000\n N N7 1.0 0.8686959999999997 0.49999999999999994 0.715009 1.0000\n N N8 1.0 0.131304 0.49999999999999994 0.715009 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.207204 0.0828 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.792796 0.0828 1.0000\n Cl Cl3 1.0 0.707204 0.0 0.5828 1.0000\n Cl Cl4 1.0 0.292796 0.0 0.5828 1.0000\n Cl Cl5 1.0 0.0 0.292796 0.4172 1.0000\n Cl Cl6 1.0 0.0 0.707204 0.4172 1.0000\n Cl Cl7 1.0 0.792796 0.49999999999999994 0.9172000000000002 1.0000\n Cl Cl8 1.0 0.207204 0.49999999999999994 0.9172000000000002 1.0000\n O O1 1.0 0.126465 0.49999999999999994 0.2150410000000001 1.0000\n O O2 1.0 0.873535 0.49999999999999994 0.2150410000000001 1.0000\n O O3 1.0 0.0 0.626465 0.715041 1.0000\n O O4 1.0 0.0 0.373535 0.715041 1.0000\n O O5 1.0 0.373535 0.0 0.284959 1.0000\n O O6 1.0 0.626465 0.0 0.284959 1.0000\n O O7 1.0 0.49999999999999994 0.873535 0.784959 1.0000\n O O8 1.0 0.49999999999999994 0.126465 0.784959 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4N8Cl8O8Os\n_chemical_formula_sum \"Pt4 N8 Cl8 O8 Os1\"\n_cell_length_a 7.528554\n_cell_length_b 7.528554\n_cell_length_c 16.85768\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.073586 1.0000\n Pt Pt2 1.0 0.0 0.0 0.573586 1.0000\n Pt Pt3 1.0 0.0 0.0 0.426414 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.49999999999999994 0.926414 1.0000\n N N1 1.0 0.49999999999999994 0.131304 0.284991 1.0000\n N N2 1.0 0.49999999999999994 0.8686959999999997 0.284991 1.0000\n N N3 1.0 0.631304 0.0 0.7849910000000002 1.0000\n N N4 1.0 0.368696 0.0 0.7849910000000002 1.0000\n N N5 1.0 0.0 0.368696 0.215009 1.0000\n N N6 1.0 0.0 0.631304 0.215009 1.0000\n N N7 1.0 0.8686959999999997 0.49999999999999994 0.715009 1.0000\n N N8 1.0 0.131304 0.49999999999999994 0.715009 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.207204 0.0828 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.792796 0.0828 1.0000\n Cl Cl3 1.0 0.707204 0.0 0.5828 1.0000\n Cl Cl4 1.0 0.292796 0.0 0.5828 1.0000\n Cl Cl5 1.0 0.0 0.292796 0.4172 1.0000\n Cl Cl6 1.0 0.0 0.707204 0.4172 1.0000\n Cl Cl7 1.0 0.792796 0.49999999999999994 0.9172000000000002 1.0000\n Cl Cl8 1.0 0.207204 0.49999999999999994 0.9172000000000002 1.0000\n O O1 1.0 0.126465 0.49999999999999994 0.2150410000000001 1.0000\n O O2 1.0 0.873535 0.49999999999999994 0.2150410000000001 1.0000\n O O3 1.0 0.0 0.626465 0.715041 1.0000\n O O4 1.0 0.0 0.373535 0.715041 1.0000\n O O5 1.0 0.373535 0.0 0.284959 1.0000\n O O6 1.0 0.626465 0.0 0.284959 1.0000\n O O7 1.0 0.49999999999999994 0.873535 0.784959 1.0000\n O O8 1.0 0.49999999999999994 0.126465 0.784959 1.0000\n Os Os1 1.0 0.17499999999999996 0.7129395 0.7395123 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3e737c7-f673-400b-a638-bb002d92204d", "mp_id": "mp-630927", "action_prompt": "Insert a Pb atom in the line between atoms at indices 8 and 1, and the inserted atom must be 4.82 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4SeBr6\n_chemical_formula_sum \"Pb4 Se1 Br6\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4SeBr6Pb\n_chemical_formula_sum \"Pb5 Se1 Br6\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n Pb Pb5 1.0 0.39209018799999995 0.392090188 0.10397741200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19e3e166-7679-416f-a504-cfba0985d0fd", "mp_id": "mp-984755", "action_prompt": "Insert a Ce atom in the line between atoms at indices 0 and 24, and the inserted atom must be 12.26 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Ag4O22\n_chemical_formula_sum \"Nb8 Ag4 O22\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Ag4O22Ce\n_chemical_formula_sum \"Nb8 Ag4 O22 Ce1\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n Ce Ce1 1.0 0.14041292800000013 0.27918959200000004 0.549085576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84c09eb9-29f5-44cc-ad64-ac9c7403ff2e", "mp_id": "mp-560404", "action_prompt": "Insert a Mn atom in the line between atoms at indices 18 and 26, and the inserted atom must be 0.81 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4H4Se4O16\n_chemical_formula_sum \"In4 H4 Se4 O16\"\n_cell_length_a 5.781556\n_cell_length_b 8.18983902\n_cell_length_c 8.30235407\n_cell_angle_alpha 87.63456667\n_cell_angle_beta 79.51510282\n_cell_angle_gamma 83.03947911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8103039999999999 0.686519 0.485112 1.0000\n In In2 1.0 0.3965739999999999 0.976755 0.813409 1.0000\n In In3 1.0 0.603426 0.023245 0.186591 1.0000\n In In4 1.0 0.18969599999999995 0.313481 0.514888 1.0000\n H H1 1.0 0.651154 0.23941100000000004 0.39300699999999983 1.0000\n H H2 1.0 0.993542 0.074887 0.69775 1.0000\n H H3 1.0 0.006457999999999963 0.9251130000000003 0.30225 1.0000\n H H4 1.0 0.348846 0.760589 0.606993 1.0000\n Se Se1 1.0 0.39698799999999995 0.644497 0.236263 1.0000\n Se Se2 1.0 0.9290349999999992 0.730642 0.88035 1.0000\n Se Se3 1.0 0.6030119999999998 0.355503 0.763737 1.0000\n Se Se4 1.0 0.07096499999999994 0.26935800000000015 0.11965 1.0000\n O O1 1.0 0.02456600000000004 0.2133750000000001 0.32358499999999984 1.0000\n O O2 1.0 0.651771 0.569416 0.304254 1.0000\n O O3 1.0 0.49551 0.783575 0.640581 1.0000\n O O4 1.0 0.14232799999999987 0.817007 0.951743 1.0000\n O O5 1.0 0.8507209999999998 0.885134 0.314437 1.0000\n O O6 1.0 0.149279 0.114866 0.685563 1.0000\n O O7 1.0 0.171688 0.563722 0.3857019999999998 1.0000\n O O8 1.0 0.8283119999999999 0.436278 0.614298 1.0000\n O O9 1.0 0.6661169999999998 0.865115 0.9605849999999997 1.0000\n O O10 1.0 0.3482289999999999 0.430584 0.695746 1.0000\n O O11 1.0 0.649366 0.152766 0.705905 1.0000\n O O12 1.0 0.3506339999999999 0.8472340000000004 0.294095 1.0000\n O O13 1.0 0.9754339999999998 0.7866250000000004 0.6764149999999999 1.0000\n O O14 1.0 0.5044900000000001 0.216425 0.3594189999999998 1.0000\n O O15 1.0 0.33388300000000004 0.13488500000000006 0.039415 1.0000\n O O16 1.0 0.857672 0.182993 0.04825699999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4H4Se4O16Mn\n_chemical_formula_sum \"In4 H4 Se4 O16 Mn1\"\n_cell_length_a 5.781556\n_cell_length_b 8.18983902\n_cell_length_c 8.30235407\n_cell_angle_alpha 87.63456667\n_cell_angle_beta 79.51510282\n_cell_angle_gamma 83.03947911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8103039999999999 0.686519 0.485112 1.0000\n In In2 1.0 0.3965739999999999 0.976755 0.813409 1.0000\n In In3 1.0 0.603426 0.023245 0.186591 1.0000\n In In4 1.0 0.18969599999999995 0.313481 0.514888 1.0000\n H H1 1.0 0.651154 0.23941100000000004 0.39300699999999983 1.0000\n H H2 1.0 0.993542 0.074887 0.69775 1.0000\n H H3 1.0 0.006457999999999963 0.9251130000000003 0.30225 1.0000\n H H4 1.0 0.348846 0.760589 0.606993 1.0000\n Se Se1 1.0 0.39698799999999995 0.644497 0.236263 1.0000\n Se Se2 1.0 0.9290349999999992 0.730642 0.88035 1.0000\n Se Se3 1.0 0.6030119999999998 0.355503 0.763737 1.0000\n Se Se4 1.0 0.07096499999999994 0.26935800000000015 0.11965 1.0000\n O O1 1.0 0.02456600000000004 0.2133750000000001 0.32358499999999984 1.0000\n O O2 1.0 0.651771 0.569416 0.304254 1.0000\n O O3 1.0 0.49551 0.783575 0.640581 1.0000\n O O4 1.0 0.14232799999999987 0.817007 0.951743 1.0000\n O O5 1.0 0.8507209999999998 0.885134 0.314437 1.0000\n O O6 1.0 0.149279 0.114866 0.685563 1.0000\n O O7 1.0 0.171688 0.563722 0.3857019999999998 1.0000\n O O8 1.0 0.8283119999999999 0.436278 0.614298 1.0000\n O O9 1.0 0.6661169999999998 0.865115 0.9605849999999997 1.0000\n O O10 1.0 0.3482289999999999 0.430584 0.695746 1.0000\n O O11 1.0 0.649366 0.152766 0.705905 1.0000\n O O12 1.0 0.3506339999999999 0.8472340000000004 0.294095 1.0000\n O O13 1.0 0.9754339999999998 0.7866250000000004 0.6764149999999999 1.0000\n O O14 1.0 0.5044900000000001 0.216425 0.3594189999999998 1.0000\n O O15 1.0 0.33388300000000004 0.13488500000000006 0.039415 1.0000\n O O16 1.0 0.857672 0.182993 0.04825699999999998 1.0000\n Mn Mn1 1.0 0.20055871 0.48738901400000006 0.32406291399999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e57514cb-8005-46d4-a715-f3829cea9e40", "mp_id": "mp-766179", "action_prompt": "Insert a Ge atom in the line between atoms at indices 45 and 20, and the inserted atom must be 3.05 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si12Bi4O32\n_chemical_formula_sum \"Li4 Si12 Bi4 O32\"\n_cell_length_a 7.74983439\n_cell_length_b 7.749834389999999\n_cell_length_c 12.95761985\n_cell_angle_alpha 83.61454607\n_cell_angle_beta 83.61454607\n_cell_angle_gamma 113.06547535999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.586946 0.8630499999999997 0.823445 1.0000\n Li Li2 1.0 0.86305 0.586946 0.323445 1.0000\n Li Li3 1.0 0.198007 0.065239 0.623395 1.0000\n Li Li4 1.0 0.06523899999999998 0.198007 0.12339500000000003 1.0000\n Si Si1 1.0 0.37290499999999993 0.10989599999999994 0.8380170000000002 1.0000\n Si Si2 1.0 0.935627 0.824168 0.8770000000000001 1.0000\n Si Si3 1.0 0.2761129999999999 0.44848999999999994 0.896061 1.0000\n Si Si4 1.0 0.10989600000000001 0.37290499999999993 0.33801700000000007 1.0000\n Si Si5 1.0 0.552442 0.7235069999999998 0.59849 1.0000\n Si Si6 1.0 0.824168 0.935627 0.377 1.0000\n Si Si7 1.0 0.4484899999999997 0.276113 0.396061 1.0000\n Si Si8 1.0 0.12702100000000002 0.41186900000000004 0.671362 1.0000\n Si Si9 1.0 0.8841940000000001 0.648068 0.664891 1.0000\n Si Si10 1.0 0.723507 0.5524419999999997 0.09849000000000001 1.0000\n Si Si11 1.0 0.648068 0.884194 0.16489100000000004 1.0000\n Si Si12 1.0 0.411869 0.12702099999999997 0.17136200000000004 1.0000\n Bi Bi1 1.0 0.6433219999999996 0.182762 0.584022 1.0000\n Bi Bi2 1.0 0.806842 0.210635 0.933809 1.0000\n Bi Bi3 1.0 0.182762 0.643322 0.084022 1.0000\n Bi Bi4 1.0 0.21063499999999982 0.8068419999999997 0.4338090000000001 1.0000\n O O1 1.0 0.1658959999999998 0.9220399999999997 0.8703880000000002 1.0000\n O O2 1.0 0.42184 0.650089 0.9138720000000002 1.0000\n O O3 1.0 0.5693409999999995 0.8844989999999997 0.671895 1.0000\n O O4 1.0 0.4238099999999999 0.16632199999999997 0.7087930000000001 1.0000\n O O5 1.0 0.52745 0.05160300000000002 0.889652 1.0000\n O O6 1.0 0.36201500000000003 0.288249 0.890527 1.0000\n O O7 1.0 0.8419159999999999 0.9768429999999999 0.872391 1.0000\n O O8 1.0 0.6500889999999996 0.42183999999999977 0.41387200000000013 1.0000\n O O9 1.0 0.92204 0.165896 0.370388 1.0000\n O O10 1.0 0.166322 0.42381 0.208793 1.0000\n O O11 1.0 0.8844989999999994 0.569341 0.171895 1.0000\n O O12 1.0 0.06676299999999998 0.21150799999999997 0.6367740000000001 1.0000\n O O13 1.0 0.6707709999999998 0.5949309999999997 0.632857 1.0000\n O O14 1.0 0.051602999999999996 0.527449 0.38965200000000005 1.0000\n O O15 1.0 0.6512019999999998 0.8505519999999999 0.47998800000000014 1.0000\n O O16 1.0 0.38891899999999996 0.10159799999999997 0.4999230000000001 1.0000\n O O17 1.0 0.927724 0.45586499999999996 0.6676490000000002 1.0000\n O O18 1.0 0.9768429999999996 0.8419159999999998 0.372391 1.0000\n O O19 1.0 0.288249 0.362015 0.390527 1.0000\n O O20 1.0 0.878545 0.7063899999999999 0.780462 1.0000\n O O21 1.0 0.15654399999999985 0.43303299999999995 0.7952420000000001 1.0000\n O O22 1.0 0.325024 0.587463 0.596585 1.0000\n O O23 1.0 0.056079000000000025 0.814073 0.582511 1.0000\n O O24 1.0 0.21150799999999992 0.06676299999999999 0.136774 1.0000\n O O25 1.0 0.594931 0.6707709999999999 0.132857 1.0000\n O O26 1.0 0.10159799999999994 0.38891899999999996 0.999923 1.0000\n O O27 1.0 0.8505519999999995 0.6512019999999998 0.979988 1.0000\n O O28 1.0 0.45586499999999985 0.9277239999999997 0.16764900000000002 1.0000\n O O29 1.0 0.433033 0.156544 0.295242 1.0000\n O O30 1.0 0.7063899999999996 0.878545 0.280462 1.0000\n O O31 1.0 0.814073 0.056079 0.082511 1.0000\n O O32 1.0 0.587463 0.3250239999999999 0.096585 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si12Bi4O32Ge\n_chemical_formula_sum \"Li4 Si12 Bi4 O32 Ge1\"\n_cell_length_a 7.74983439\n_cell_length_b 7.749834389999999\n_cell_length_c 12.95761985\n_cell_angle_alpha 83.61454607\n_cell_angle_beta 83.61454607\n_cell_angle_gamma 113.06547535999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.586946 0.8630499999999997 0.823445 1.0000\n Li Li2 1.0 0.86305 0.586946 0.323445 1.0000\n Li Li3 1.0 0.198007 0.065239 0.623395 1.0000\n Li Li4 1.0 0.06523899999999998 0.198007 0.12339500000000003 1.0000\n Si Si1 1.0 0.37290499999999993 0.10989599999999994 0.8380170000000002 1.0000\n Si Si2 1.0 0.935627 0.824168 0.8770000000000001 1.0000\n Si Si3 1.0 0.2761129999999999 0.44848999999999994 0.896061 1.0000\n Si Si4 1.0 0.10989600000000001 0.37290499999999993 0.33801700000000007 1.0000\n Si Si5 1.0 0.552442 0.7235069999999998 0.59849 1.0000\n Si Si6 1.0 0.824168 0.935627 0.377 1.0000\n Si Si7 1.0 0.4484899999999997 0.276113 0.396061 1.0000\n Si Si8 1.0 0.12702100000000002 0.41186900000000004 0.671362 1.0000\n Si Si9 1.0 0.8841940000000001 0.648068 0.664891 1.0000\n Si Si10 1.0 0.723507 0.5524419999999997 0.09849000000000001 1.0000\n Si Si11 1.0 0.648068 0.884194 0.16489100000000004 1.0000\n Si Si12 1.0 0.411869 0.12702099999999997 0.17136200000000004 1.0000\n Bi Bi1 1.0 0.6433219999999996 0.182762 0.584022 1.0000\n Bi Bi2 1.0 0.806842 0.210635 0.933809 1.0000\n Bi Bi3 1.0 0.182762 0.643322 0.084022 1.0000\n Bi Bi4 1.0 0.21063499999999982 0.8068419999999997 0.4338090000000001 1.0000\n O O1 1.0 0.1658959999999998 0.9220399999999997 0.8703880000000002 1.0000\n O O2 1.0 0.42184 0.650089 0.9138720000000002 1.0000\n O O3 1.0 0.5693409999999995 0.8844989999999997 0.671895 1.0000\n O O4 1.0 0.4238099999999999 0.16632199999999997 0.7087930000000001 1.0000\n O O5 1.0 0.52745 0.05160300000000002 0.889652 1.0000\n O O6 1.0 0.36201500000000003 0.288249 0.890527 1.0000\n O O7 1.0 0.8419159999999999 0.9768429999999999 0.872391 1.0000\n O O8 1.0 0.6500889999999996 0.42183999999999977 0.41387200000000013 1.0000\n O O9 1.0 0.92204 0.165896 0.370388 1.0000\n O O10 1.0 0.166322 0.42381 0.208793 1.0000\n O O11 1.0 0.8844989999999994 0.569341 0.171895 1.0000\n O O12 1.0 0.06676299999999998 0.21150799999999997 0.6367740000000001 1.0000\n O O13 1.0 0.6707709999999998 0.5949309999999997 0.632857 1.0000\n O O14 1.0 0.051602999999999996 0.527449 0.38965200000000005 1.0000\n O O15 1.0 0.6512019999999998 0.8505519999999999 0.47998800000000014 1.0000\n O O16 1.0 0.38891899999999996 0.10159799999999997 0.4999230000000001 1.0000\n O O17 1.0 0.927724 0.45586499999999996 0.6676490000000002 1.0000\n O O18 1.0 0.9768429999999996 0.8419159999999998 0.372391 1.0000\n O O19 1.0 0.288249 0.362015 0.390527 1.0000\n O O20 1.0 0.878545 0.7063899999999999 0.780462 1.0000\n O O21 1.0 0.15654399999999985 0.43303299999999995 0.7952420000000001 1.0000\n O O22 1.0 0.325024 0.587463 0.596585 1.0000\n O O23 1.0 0.056079000000000025 0.814073 0.582511 1.0000\n O O24 1.0 0.21150799999999992 0.06676299999999999 0.136774 1.0000\n O O25 1.0 0.594931 0.6707709999999999 0.132857 1.0000\n O O26 1.0 0.10159799999999994 0.38891899999999996 0.999923 1.0000\n O O27 1.0 0.8505519999999995 0.6512019999999998 0.979988 1.0000\n O O28 1.0 0.45586499999999985 0.9277239999999997 0.16764900000000002 1.0000\n O O29 1.0 0.433033 0.156544 0.295242 1.0000\n O O30 1.0 0.7063899999999996 0.878545 0.280462 1.0000\n O O31 1.0 0.814073 0.056079 0.082511 1.0000\n O O32 1.0 0.587463 0.3250239999999999 0.096585 1.0000\n Ge Ge1 1.0 0.14950000999999985 0.7860941449999999 0.9034194250000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b36157b-b12c-4bc0-b654-1698fba9a09a", "mp_id": "mp-676665", "action_prompt": "Insert a W atom in the line between atoms at indices 33 and 0, and the inserted atom must be 2.65 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24W\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24 W1\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n W W1 1.0 0.273928794 0.150487172 0.6230575469999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22199b72-accb-4528-8c22-128f6a878bab", "mp_id": "mp-1197785", "action_prompt": "Insert a Mo atom in the line between atoms at indices 27 and 30, and the inserted atom must be 5.32 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C4S8N8\n_chemical_formula_sum \"H24 C4 S8 N8\"\n_cell_length_a 8.74992576\n_cell_length_b 8.74992576\n_cell_length_c 9.477412150000001\n_cell_angle_alpha 57.72534230000001\n_cell_angle_beta 57.72534230000001\n_cell_angle_gamma 64.8671258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.721224 0.33137867 0.05141937 1.0000\n H H2 1.0 0.3313786699999999 0.721224 0.55141937 1.0000\n H H3 1.0 0.48068853000000006 0.36272598 0.14369455 1.0000\n H H4 1.0 0.36272597999999984 0.48068852999999995 0.6436945500000002 1.0000\n H H5 1.0 0.4471606199999998 0.14127132999999983 0.9039589300000003 1.0000\n H H6 1.0 0.14127133000000008 0.44716061999999995 0.40395893 1.0000\n H H7 1.0 0.56656683 0.21896556000000006 0.94718295 1.0000\n H H8 1.0 0.21896555999999998 0.56656683 0.4471829500000001 1.0000\n H H9 1.0 0.9324916099999999 0.16170140999999996 0.37913967 1.0000\n H H10 1.0 0.16170141000000005 0.9324916100000001 0.87913967 1.0000\n H H11 1.0 0.07696622000000002 0.25901241 0.16207446 1.0000\n H H12 1.0 0.25901241 0.07696621999999997 0.66207446 1.0000\n H H13 1.0 0.15473133999999997 0.14941254 0.33020571000000004 1.0000\n H H14 1.0 0.14941254000000007 0.15473134 0.83020571 1.0000\n H H15 1.0 0.11212435 0.030178469999999995 0.26882326 1.0000\n H H16 1.0 0.030178469999999975 0.11212434999999998 0.76882326 1.0000\n H H17 1.0 0.7351014899999999 0.76128854 0.7370398 1.0000\n H H18 1.0 0.76128854 0.73510149 0.2370398 1.0000\n H H19 1.0 0.7141057099999999 0.60512176 0.69609428 1.0000\n H H20 1.0 0.6051217599999998 0.71410571 0.19609428 1.0000\n H H21 1.0 0.5231120999999995 0.7272781599999999 0.80571296 1.0000\n H H22 1.0 0.72727816 0.5231121 0.30571296 1.0000\n H H23 1.0 0.6553426799999998 0.8297737099999999 0.5809745600000001 1.0000\n H H24 1.0 0.82977371 0.65534268 0.08097456 1.0000\n C C1 1.0 0.6146876799999998 0.09895457000000009 0.25117086 1.0000\n C C2 1.0 0.09895457000000003 0.61468768 0.75117086 1.0000\n C C3 1.0 0.65935089 0.26452651 0.68165085 1.0000\n C C4 1.0 0.26452650999999994 0.65935089 0.18165085 1.0000\n S S1 1.0 0.4116659899999999 0.020456390000000005 0.4022542 1.0000\n S S2 1.0 0.020456389999999984 0.41166599 0.9022542 1.0000\n S S3 1.0 0.8247866499999998 0.9609834300000001 0.23962686 1.0000\n S S4 1.0 0.9609834299999994 0.8247866500000006 0.73962686 1.0000\n S S5 1.0 0.6189780600000001 0.24124450000000003 0.53707534 1.0000\n S S6 1.0 0.24124449999999992 0.61897806 0.03707534 1.0000\n S S7 1.0 0.8335010100000001 0.36289998 0.61129225 1.0000\n S S8 1.0 0.3628999799999998 0.83350101 0.11129225 1.0000\n N N1 1.0 0.60502743 0.2769342 0.13528479 1.0000\n N N2 1.0 0.2769342 0.6050274299999999 0.63528479 1.0000\n N N3 1.0 0.54617337 0.20699747 0.85818535 1.0000\n N N4 1.0 0.20699746999999996 0.54617337 0.35818535 1.0000\n N N5 1.0 0.06847106 0.15051215 0.28638886 1.0000\n N N6 1.0 0.15051215 0.06847105999999997 0.78638886 1.0000\n N N7 1.0 0.6559268500000001 0.7316197899999999 0.7062611600000002 1.0000\n N N8 1.0 0.7316197899999998 0.65592685 0.20626116 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C4S8N8Mo\n_chemical_formula_sum \"H24 C4 S8 N8 Mo1\"\n_cell_length_a 8.74992576\n_cell_length_b 8.74992576\n_cell_length_c 9.477412150000001\n_cell_angle_alpha 57.72534230000001\n_cell_angle_beta 57.72534230000001\n_cell_angle_gamma 64.8671258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.721224 0.33137867 0.05141937 1.0000\n H H2 1.0 0.3313786699999999 0.721224 0.55141937 1.0000\n H H3 1.0 0.48068853000000006 0.36272598 0.14369455 1.0000\n H H4 1.0 0.36272597999999984 0.48068852999999995 0.6436945500000002 1.0000\n H H5 1.0 0.4471606199999998 0.14127132999999983 0.9039589300000003 1.0000\n H H6 1.0 0.14127133000000008 0.44716061999999995 0.40395893 1.0000\n H H7 1.0 0.56656683 0.21896556000000006 0.94718295 1.0000\n H H8 1.0 0.21896555999999998 0.56656683 0.4471829500000001 1.0000\n H H9 1.0 0.9324916099999999 0.16170140999999996 0.37913967 1.0000\n H H10 1.0 0.16170141000000005 0.9324916100000001 0.87913967 1.0000\n H H11 1.0 0.07696622000000002 0.25901241 0.16207446 1.0000\n H H12 1.0 0.25901241 0.07696621999999997 0.66207446 1.0000\n H H13 1.0 0.15473133999999997 0.14941254 0.33020571000000004 1.0000\n H H14 1.0 0.14941254000000007 0.15473134 0.83020571 1.0000\n H H15 1.0 0.11212435 0.030178469999999995 0.26882326 1.0000\n H H16 1.0 0.030178469999999975 0.11212434999999998 0.76882326 1.0000\n H H17 1.0 0.7351014899999999 0.76128854 0.7370398 1.0000\n H H18 1.0 0.76128854 0.73510149 0.2370398 1.0000\n H H19 1.0 0.7141057099999999 0.60512176 0.69609428 1.0000\n H H20 1.0 0.6051217599999998 0.71410571 0.19609428 1.0000\n H H21 1.0 0.5231120999999995 0.7272781599999999 0.80571296 1.0000\n H H22 1.0 0.72727816 0.5231121 0.30571296 1.0000\n H H23 1.0 0.6553426799999998 0.8297737099999999 0.5809745600000001 1.0000\n H H24 1.0 0.82977371 0.65534268 0.08097456 1.0000\n C C1 1.0 0.6146876799999998 0.09895457000000009 0.25117086 1.0000\n C C2 1.0 0.09895457000000003 0.61468768 0.75117086 1.0000\n C C3 1.0 0.65935089 0.26452651 0.68165085 1.0000\n C C4 1.0 0.26452650999999994 0.65935089 0.18165085 1.0000\n S S1 1.0 0.4116659899999999 0.020456390000000005 0.4022542 1.0000\n S S2 1.0 0.020456389999999984 0.41166599 0.9022542 1.0000\n S S3 1.0 0.8247866499999998 0.9609834300000001 0.23962686 1.0000\n S S4 1.0 0.9609834299999994 0.8247866500000006 0.73962686 1.0000\n S S5 1.0 0.6189780600000001 0.24124450000000003 0.53707534 1.0000\n S S6 1.0 0.24124449999999992 0.61897806 0.03707534 1.0000\n S S7 1.0 0.8335010100000001 0.36289998 0.61129225 1.0000\n S S8 1.0 0.3628999799999998 0.83350101 0.11129225 1.0000\n N N1 1.0 0.60502743 0.2769342 0.13528479 1.0000\n N N2 1.0 0.2769342 0.6050274299999999 0.63528479 1.0000\n N N3 1.0 0.54617337 0.20699747 0.85818535 1.0000\n N N4 1.0 0.20699746999999996 0.54617337 0.35818535 1.0000\n N N5 1.0 0.06847106 0.15051215 0.28638886 1.0000\n N N6 1.0 0.15051215 0.06847105999999997 0.78638886 1.0000\n N N7 1.0 0.6559268500000001 0.7316197899999999 0.7062611600000002 1.0000\n N N8 1.0 0.7316197899999998 0.65592685 0.20626116 1.0000\n Mo Mo1 1.0 0.7004088989199998 0.89402100612 0.22675618577999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "724a178a-0eb2-4e3f-8dcb-b44d9c7dd5fc", "mp_id": "mp-558208", "action_prompt": "Insert a Rb atom in the line between atoms at indices 18 and 14, and the inserted atom must be 1.83 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4In4As8O28\n_chemical_formula_sum \"Rb4 In4 As8 O28\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4In4As8O28Rb\n_chemical_formula_sum \"Rb5 In4 As8 O28\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n Rb Rb5 1.0 0.12633992500000002 0.5960594750000001 0.67191185 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6cb4994-97d8-48fb-b50a-800ee918c1f5", "mp_id": "mp-1095479", "action_prompt": "Insert a At atom in the line between atoms at indices 1 and 2, and the inserted atom must be 1.62 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4S8\n_chemical_formula_sum \"Gd4 S8\"\n_cell_length_a 3.95110384\n_cell_length_b 7.91220526\n_cell_length_c 7.95801151\n_cell_angle_alpha 89.83513708\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.28759717 0.37072303 0.27599013 1.0000\n Gd Gd2 1.0 0.78759717 0.12927697 0.7240098700000004 1.0000\n Gd Gd3 1.0 0.71240283 0.62927697 0.7240098700000004 1.0000\n Gd Gd4 1.0 0.21240283 0.87072303 0.27599013 1.0000\n S S1 1.0 0.8423141499999997 0.39088256 0.0032985 1.0000\n S S2 1.0 0.34231415 0.10911744 0.9967015 1.0000\n S S3 1.0 0.15768585 0.60911744 0.9967015 1.0000\n S S4 1.0 0.65768585 0.89088256 0.0032985 1.0000\n S S5 1.0 0.26179059 0.37437679 0.63213048 1.0000\n S S6 1.0 0.76179059 0.12562321 0.36786952 1.0000\n S S7 1.0 0.7382094099999997 0.62562321 0.36786952 1.0000\n S S8 1.0 0.23820941 0.87437679 0.63213048 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4S8At\n_chemical_formula_sum \"Gd4 S8 At1\"\n_cell_length_a 3.95110384\n_cell_length_b 7.91220526\n_cell_length_c 7.95801151\n_cell_angle_alpha 89.83513708\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.28759717 0.37072303 0.27599013 1.0000\n Gd Gd2 1.0 0.78759717 0.12927697 0.7240098700000004 1.0000\n Gd Gd3 1.0 0.71240283 0.62927697 0.7240098700000004 1.0000\n Gd Gd4 1.0 0.21240283 0.87072303 0.27599013 1.0000\n S S1 1.0 0.8423141499999997 0.39088256 0.0032985 1.0000\n S S2 1.0 0.34231415 0.10911744 0.9967015 1.0000\n S S3 1.0 0.15768585 0.60911744 0.9967015 1.0000\n S S4 1.0 0.65768585 0.89088256 0.0032985 1.0000\n S S5 1.0 0.26179059 0.37437679 0.63213048 1.0000\n S S6 1.0 0.76179059 0.12562321 0.36786952 1.0000\n S S7 1.0 0.7382094099999997 0.62562321 0.36786952 1.0000\n S S8 1.0 0.23820941 0.87437679 0.63213048 1.0000\n At At1 1.0 0.75684268494 0.33377696999999995 0.7240098700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04584b95-dee7-4ea5-a8f2-333334d842c1", "mp_id": "mp-1048547", "action_prompt": "Insert a Ce atom in the line between atoms at indices 6 and 8, and the inserted atom must be 0.90 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ni4O8\n_chemical_formula_sum \"Zn2 Ni4 O8\"\n_cell_length_a 5.62862077\n_cell_length_b 5.88821498\n_cell_length_c 5.62875115\n_cell_angle_alpha 61.43564079000001\n_cell_angle_beta 90.00562176\n_cell_angle_gamma 118.56359498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.62518179 0.75000783 0.62516923 1.0000\n Zn Zn2 1.0 0.37481754 0.24999250000000003 0.37483161 1.0000\n Ni Ni1 1.0 0.49999816 3.02e-06 3.45e-06 1.0000\n Ni Ni2 1.0 0.9999918 0.99999819 1.6100000000000003e-06 1.0000\n Ni Ni3 1.0 0.9999895700000001 0.50000144 0.5000001599999999 1.0000\n Ni Ni4 1.0 0.9999919 0.49999948 6.13e-06 1.0000\n O O1 1.0 0.78769393 0.52462132 0.23767851 1.0000\n O O2 1.0 0.23766841000000005 0.9753486700000001 0.7876584399999998 1.0000\n O O3 1.0 0.23761008999999997 0.9751655999999999 0.23700313 1.0000\n O O4 1.0 0.21232239000000008 0.4753801800000001 0.7623204599999999 1.0000\n O O5 1.0 0.76304281 0.47516227 0.76238345 1.0000\n O O6 1.0 0.7623357 0.024649650000000013 0.2123366 1.0000\n O O7 1.0 0.23696367 0.52483417 0.23761788 1.0000\n O O8 1.0 0.7623932399999999 0.024835699999999943 0.76298934 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ni4O8Ce\n_chemical_formula_sum \"Zn2 Ni4 O8 Ce1\"\n_cell_length_a 5.62862077\n_cell_length_b 5.88821498\n_cell_length_c 5.62875115\n_cell_angle_alpha 61.43564079000001\n_cell_angle_beta 90.00562176\n_cell_angle_gamma 118.56359498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.62518179 0.75000783 0.62516923 1.0000\n Zn Zn2 1.0 0.37481754 0.24999250000000003 0.37483161 1.0000\n Ni Ni1 1.0 0.49999816 3.02e-06 3.45e-06 1.0000\n Ni Ni2 1.0 0.9999918 0.99999819 1.6100000000000003e-06 1.0000\n Ni Ni3 1.0 0.9999895700000001 0.50000144 0.5000001599999999 1.0000\n Ni Ni4 1.0 0.9999919 0.49999948 6.13e-06 1.0000\n O O1 1.0 0.78769393 0.52462132 0.23767851 1.0000\n O O2 1.0 0.23766841000000005 0.9753486700000001 0.7876584399999998 1.0000\n O O3 1.0 0.23761008999999997 0.9751655999999999 0.23700313 1.0000\n O O4 1.0 0.21232239000000008 0.4753801800000001 0.7623204599999999 1.0000\n O O5 1.0 0.76304281 0.47516227 0.76238345 1.0000\n O O6 1.0 0.7623357 0.024649650000000013 0.2123366 1.0000\n O O7 1.0 0.23696367 0.52483417 0.23761788 1.0000\n O O8 1.0 0.7623932399999999 0.024835699999999943 0.76298934 1.0000\n Ce Ce1 1.0 0.6881287549599999 0.60616983468 0.23755626622 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a93216d-88ef-4492-b417-ea98633509b2", "mp_id": "mp-753610", "action_prompt": "Insert a Rb atom in the line between atoms at indices 10 and 7, and the inserted atom must be 1.48 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ca2I8\n_chemical_formula_sum \"Ba2 Ca2 I8\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ca2I8Rb\n_chemical_formula_sum \"Ba2 Ca2 I8 Rb1\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n Rb Rb1 1.0 0.5200190480000001 0.47998095200000007 0.4399216960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abfd016e-e911-4d30-adc9-549770362c0b", "mp_id": "mp-570363", "action_prompt": "Insert a Tm atom in the line between atoms at indices 13 and 10, and the inserted atom must be 1.96 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Si8\n_chemical_formula_sum \"Li8 Si8\"\n_cell_length_a 8.12714356\n_cell_length_b 8.12714356\n_cell_length_c 8.12714356\n_cell_angle_alpha 102.42516628\n_cell_angle_beta 102.42516628\n_cell_angle_gamma 124.72731542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.665988 0.9388230000000001 0.10289499999999996 1.0000\n Li Li2 1.0 0.835928 0.563093 0.8971049999999998 1.0000\n Li Li3 1.0 0.06117700000000007 0.1640720000000001 0.727165 1.0000\n Li Li4 1.0 0.584012 0.811177 0.397105 1.0000\n Li Li5 1.0 0.414072 0.186907 0.602895 1.0000\n Li Li6 1.0 0.8130930000000001 0.41598800000000014 0.227165 1.0000\n Li Li7 1.0 0.18882300000000016 0.585928 0.772835 1.0000\n Li Li8 1.0 0.4369069999999998 0.334012 0.272835 1.0000\n Si Si1 1.0 0.4309849999999999 0.2736879999999998 0.9382599999999998 1.0000\n Si Si2 1.0 0.523688 0.08542800000000006 0.342703 1.0000\n Si Si3 1.0 0.8190150000000002 0.47631200000000007 0.56174 1.0000\n Si Si4 1.0 0.33542800000000006 0.4927250000000001 0.061739999999999996 1.0000\n Si Si5 1.0 0.7427249999999997 0.18098499999999992 0.6572969999999999 1.0000\n Si Si6 1.0 0.726312 0.664572 0.157297 1.0000\n Si Si7 1.0 0.507275 0.569015 0.842703 1.0000\n Si Si8 1.0 0.914572 0.257275 0.43826 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Si8Tm\n_chemical_formula_sum \"Li8 Si8 Tm1\"\n_cell_length_a 8.12714356\n_cell_length_b 8.12714356\n_cell_length_c 8.12714356\n_cell_angle_alpha 102.42516628\n_cell_angle_beta 102.42516628\n_cell_angle_gamma 124.72731542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.665988 0.9388230000000001 0.10289499999999996 1.0000\n Li Li2 1.0 0.835928 0.563093 0.8971049999999998 1.0000\n Li Li3 1.0 0.06117700000000007 0.1640720000000001 0.727165 1.0000\n Li Li4 1.0 0.584012 0.811177 0.397105 1.0000\n Li Li5 1.0 0.414072 0.186907 0.602895 1.0000\n Li Li6 1.0 0.8130930000000001 0.41598800000000014 0.227165 1.0000\n Li Li7 1.0 0.18882300000000016 0.585928 0.772835 1.0000\n Li Li8 1.0 0.4369069999999998 0.334012 0.272835 1.0000\n Si Si1 1.0 0.4309849999999999 0.2736879999999998 0.9382599999999998 1.0000\n Si Si2 1.0 0.523688 0.08542800000000006 0.342703 1.0000\n Si Si3 1.0 0.8190150000000002 0.47631200000000007 0.56174 1.0000\n Si Si4 1.0 0.33542800000000006 0.4927250000000001 0.061739999999999996 1.0000\n Si Si5 1.0 0.7427249999999997 0.18098499999999992 0.6572969999999999 1.0000\n Si Si6 1.0 0.726312 0.664572 0.157297 1.0000\n Si Si7 1.0 0.507275 0.569015 0.842703 1.0000\n Si Si8 1.0 0.914572 0.257275 0.43826 1.0000\n Tm Tm1 1.0 0.7714583610000001 0.5728893800000001 0.35426074100000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25bef306-9ad6-439d-866d-9379e7fd7801", "mp_id": "mp-1179444", "action_prompt": "Insert a He atom in the line between atoms at indices 18 and 27, and the inserted atom must be 3.36 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re4C4S4N8Cl12O8\n_chemical_formula_sum \"Re4 C4 S4 N8 Cl12 O8\"\n_cell_length_a 7.984612\n_cell_length_b 11.601284\n_cell_length_c 13.043783\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.823038 0.665517 0.259204 1.0000\n Re Re2 1.0 0.176962 0.334483 0.7592040000000001 1.0000\n Re Re3 1.0 0.823038 0.834483 0.7592040000000001 1.0000\n Re Re4 1.0 0.176962 0.165517 0.259204 1.0000\n C C1 1.0 0.658954 0.435237 0.016183 1.0000\n C C2 1.0 0.341046 0.564763 0.516183 1.0000\n C C3 1.0 0.658954 0.064763 0.516183 1.0000\n C C4 1.0 0.341046 0.935237 0.016183 1.0000\n S S1 1.0 0.48669 0.514703 0.062679 1.0000\n S S2 1.0 0.51331 0.485297 0.562679 1.0000\n S S3 1.0 0.48669 0.9852970000000001 0.562679 1.0000\n S S4 1.0 0.51331 0.014703000000000003 0.062679 1.0000\n N N1 1.0 0.700057 0.464717 0.922776 1.0000\n N N2 1.0 0.299943 0.535283 0.422776 1.0000\n N N3 1.0 0.700057 0.035283 0.422776 1.0000\n N N4 1.0 0.299943 0.964717 0.922776 1.0000\n N N5 1.0 0.713608 0.359538 0.082311 1.0000\n N N6 1.0 0.286392 0.640462 0.582311 1.0000\n N N7 1.0 0.713608 0.140462 0.582311 1.0000\n N N8 1.0 0.286392 0.859538 0.082311 1.0000\n Cl Cl1 1.0 0.000858 0.77997 0.356004 1.0000\n Cl Cl2 1.0 0.999142 0.22003 0.856004 1.0000\n Cl Cl3 1.0 0.000858 0.72003 0.856004 1.0000\n Cl Cl4 1.0 0.999142 0.27997 0.356004 1.0000\n Cl Cl5 1.0 0.61557 0.7736190000000001 0.336035 1.0000\n Cl Cl6 1.0 0.38443 0.22638100000000005 0.836035 1.0000\n Cl Cl7 1.0 0.61557 0.726381 0.836035 1.0000\n Cl Cl8 1.0 0.38443 0.273619 0.336035 1.0000\n Cl Cl9 1.0 0.069596 0.586317 0.198087 1.0000\n Cl Cl10 1.0 0.930404 0.413683 0.698087 1.0000\n Cl Cl11 1.0 0.069596 0.913683 0.698087 1.0000\n Cl Cl12 1.0 0.930404 0.08631700000000002 0.198087 1.0000\n O O1 1.0 0.743478 0.536132 0.300248 1.0000\n O O2 1.0 0.256522 0.46386800000000006 0.800248 1.0000\n O O3 1.0 0.743478 0.963868 0.800248 1.0000\n O O4 1.0 0.256522 0.036132 0.300248 1.0000\n O O5 1.0 0.753223 0.697317 0.138273 1.0000\n O O6 1.0 0.246777 0.302683 0.6382730000000001 1.0000\n O O7 1.0 0.753223 0.8026830000000001 0.6382730000000001 1.0000\n O O8 1.0 0.246777 0.197317 0.138273 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re4C4S4N8Cl12O8He\n_chemical_formula_sum \"Re4 C4 S4 N8 Cl12 O8 He1\"\n_cell_length_a 7.984612\n_cell_length_b 11.601284\n_cell_length_c 13.043783\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.823038 0.665517 0.259204 1.0000\n Re Re2 1.0 0.176962 0.334483 0.7592040000000001 1.0000\n Re Re3 1.0 0.823038 0.834483 0.7592040000000001 1.0000\n Re Re4 1.0 0.176962 0.165517 0.259204 1.0000\n C C1 1.0 0.658954 0.435237 0.016183 1.0000\n C C2 1.0 0.341046 0.564763 0.516183 1.0000\n C C3 1.0 0.658954 0.064763 0.516183 1.0000\n C C4 1.0 0.341046 0.935237 0.016183 1.0000\n S S1 1.0 0.48669 0.514703 0.062679 1.0000\n S S2 1.0 0.51331 0.485297 0.562679 1.0000\n S S3 1.0 0.48669 0.9852970000000001 0.562679 1.0000\n S S4 1.0 0.51331 0.014703000000000003 0.062679 1.0000\n N N1 1.0 0.700057 0.464717 0.922776 1.0000\n N N2 1.0 0.299943 0.535283 0.422776 1.0000\n N N3 1.0 0.700057 0.035283 0.422776 1.0000\n N N4 1.0 0.299943 0.964717 0.922776 1.0000\n N N5 1.0 0.713608 0.359538 0.082311 1.0000\n N N6 1.0 0.286392 0.640462 0.582311 1.0000\n N N7 1.0 0.713608 0.140462 0.582311 1.0000\n N N8 1.0 0.286392 0.859538 0.082311 1.0000\n Cl Cl1 1.0 0.000858 0.77997 0.356004 1.0000\n Cl Cl2 1.0 0.999142 0.22003 0.856004 1.0000\n Cl Cl3 1.0 0.000858 0.72003 0.856004 1.0000\n Cl Cl4 1.0 0.999142 0.27997 0.356004 1.0000\n Cl Cl5 1.0 0.61557 0.7736190000000001 0.336035 1.0000\n Cl Cl6 1.0 0.38443 0.22638100000000005 0.836035 1.0000\n Cl Cl7 1.0 0.61557 0.726381 0.836035 1.0000\n Cl Cl8 1.0 0.38443 0.273619 0.336035 1.0000\n Cl Cl9 1.0 0.069596 0.586317 0.198087 1.0000\n Cl Cl10 1.0 0.930404 0.413683 0.698087 1.0000\n Cl Cl11 1.0 0.069596 0.913683 0.698087 1.0000\n Cl Cl12 1.0 0.930404 0.08631700000000002 0.198087 1.0000\n O O1 1.0 0.743478 0.536132 0.300248 1.0000\n O O2 1.0 0.256522 0.46386800000000006 0.800248 1.0000\n O O3 1.0 0.743478 0.963868 0.800248 1.0000\n O O4 1.0 0.256522 0.036132 0.300248 1.0000\n O O5 1.0 0.753223 0.697317 0.138273 1.0000\n O O6 1.0 0.246777 0.302683 0.6382730000000001 1.0000\n O O7 1.0 0.753223 0.8026830000000001 0.6382730000000001 1.0000\n O O8 1.0 0.246777 0.197317 0.138273 1.0000\n He He1 1.0 0.464091076 0.241395006 0.395633792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39a143b8-264e-4db8-b4fc-c860d6a8bf15", "mp_id": "mp-757139", "action_prompt": "Insert a Pr atom in the line between atoms at indices 15 and 25, and the inserted atom must be 8.01 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6TiMn3P6O24\n_chemical_formula_sum \"Li6 Ti1 Mn3 P6 O24\"\n_cell_length_a 8.620037\n_cell_length_b 8.65660093\n_cell_length_c 8.76631981\n_cell_angle_alpha 61.44259836\n_cell_angle_beta 61.38097025\n_cell_angle_gamma 61.406440620000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0033799999999998653 0.9809310000000001 0.973981 1.0000\n Li Li2 1.0 0.6486619999999998 0.83531 0.257766 1.0000\n Li Li3 1.0 0.5075490000000004 0.4926710000000002 0.521322 1.0000\n Li Li4 1.0 0.34304700000000005 0.15259300000000006 0.7194339999999999 1.0000\n Li Li5 1.0 0.15335900000000002 0.714173 0.346328 1.0000\n Li Li6 1.0 0.7251119999999999 0.345817 0.14383599999999996 1.0000\n Ti Ti1 1.0 0.148689 0.151258 0.148695 1.0000\n Mn Mn1 1.0 0.8545940000000001 0.8565069999999999 0.854335 1.0000\n Mn Mn2 1.0 0.6432009999999998 0.6399650000000003 0.6461229999999999 1.0000\n Mn Mn3 1.0 0.35411600000000004 0.346785 0.350285 1.0000\n P P1 1.0 0.559666 0.24901900000000005 0.946134 1.0000\n P P2 1.0 0.24863400000000005 0.951306 0.552502 1.0000\n P P3 1.0 0.955726 0.551627 0.251616 1.0000\n P P4 1.0 0.04127100000000003 0.45913500000000007 0.7575259999999999 1.0000\n P P5 1.0 0.74981 0.04082899999999998 0.447297 1.0000\n P P6 1.0 0.459308 0.755706 0.048745 1.0000\n O O1 1.0 0.4913569999999999 0.730463 0.8756 1.0000\n O O2 1.0 0.8797329999999998 0.4789320000000003 0.713758 1.0000\n O O3 1.0 0.742784 0.07810900000000003 0.934336 1.0000\n O O4 1.0 0.709097 0.884902 0.448578 1.0000\n O O5 1.0 0.558391 0.402882 0.761202 1.0000\n O O6 1.0 0.388394 0.183733 0.015565 1.0000\n O O7 1.0 0.09018500000000003 0.922454 0.736989 1.0000\n O O8 1.0 0.4172569999999998 0.7712130000000004 0.534666 1.0000\n O O9 1.0 0.7618930000000002 0.555455 0.396969 1.0000\n O O10 1.0 0.9975749999999998 0.618053 0.819089 1.0000\n O O11 1.0 0.07756999999999996 0.26439599999999996 0.915813 1.0000\n O O12 1.0 0.789886 0.993827 0.617165 1.0000\n O O13 1.0 0.18380600000000005 0.01973100000000003 0.3849339999999999 1.0000\n O O14 1.0 0.9348399999999997 0.7430770000000003 0.10066 1.0000\n O O15 1.0 0.023355 0.386901 0.18068 1.0000\n O O16 1.0 0.23122099999999987 0.4424220000000002 0.598453 1.0000\n O O17 1.0 0.587774 0.23199099999999998 0.429106 1.0000\n O O18 1.0 0.913836 0.08262300000000004 0.261527 1.0000\n O O19 1.0 0.6182459999999999 0.803369 0.03593 1.0000\n O O20 1.0 0.43803 0.587747 0.229477 1.0000\n O O21 1.0 0.30588999999999994 0.10250800000000003 0.539171 1.0000\n O O22 1.0 0.26326999999999995 0.9127730000000003 0.08795499999999999 1.0000\n O O23 1.0 0.10424399999999996 0.5214299999999998 0.322544 1.0000\n O O24 1.0 0.544245 0.308375 0.093907 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6TiMn3P6O24Pr\n_chemical_formula_sum \"Li6 Ti1 Mn3 P6 O24 Pr1\"\n_cell_length_a 8.620037\n_cell_length_b 8.65660093\n_cell_length_c 8.76631981\n_cell_angle_alpha 61.44259836\n_cell_angle_beta 61.38097025\n_cell_angle_gamma 61.406440620000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0033799999999998653 0.9809310000000001 0.973981 1.0000\n Li Li2 1.0 0.6486619999999998 0.83531 0.257766 1.0000\n Li Li3 1.0 0.5075490000000004 0.4926710000000002 0.521322 1.0000\n Li Li4 1.0 0.34304700000000005 0.15259300000000006 0.7194339999999999 1.0000\n Li Li5 1.0 0.15335900000000002 0.714173 0.346328 1.0000\n Li Li6 1.0 0.7251119999999999 0.345817 0.14383599999999996 1.0000\n Ti Ti1 1.0 0.148689 0.151258 0.148695 1.0000\n Mn Mn1 1.0 0.8545940000000001 0.8565069999999999 0.854335 1.0000\n Mn Mn2 1.0 0.6432009999999998 0.6399650000000003 0.6461229999999999 1.0000\n Mn Mn3 1.0 0.35411600000000004 0.346785 0.350285 1.0000\n P P1 1.0 0.559666 0.24901900000000005 0.946134 1.0000\n P P2 1.0 0.24863400000000005 0.951306 0.552502 1.0000\n P P3 1.0 0.955726 0.551627 0.251616 1.0000\n P P4 1.0 0.04127100000000003 0.45913500000000007 0.7575259999999999 1.0000\n P P5 1.0 0.74981 0.04082899999999998 0.447297 1.0000\n P P6 1.0 0.459308 0.755706 0.048745 1.0000\n O O1 1.0 0.4913569999999999 0.730463 0.8756 1.0000\n O O2 1.0 0.8797329999999998 0.4789320000000003 0.713758 1.0000\n O O3 1.0 0.742784 0.07810900000000003 0.934336 1.0000\n O O4 1.0 0.709097 0.884902 0.448578 1.0000\n O O5 1.0 0.558391 0.402882 0.761202 1.0000\n O O6 1.0 0.388394 0.183733 0.015565 1.0000\n O O7 1.0 0.09018500000000003 0.922454 0.736989 1.0000\n O O8 1.0 0.4172569999999998 0.7712130000000004 0.534666 1.0000\n O O9 1.0 0.7618930000000002 0.555455 0.396969 1.0000\n O O10 1.0 0.9975749999999998 0.618053 0.819089 1.0000\n O O11 1.0 0.07756999999999996 0.26439599999999996 0.915813 1.0000\n O O12 1.0 0.789886 0.993827 0.617165 1.0000\n O O13 1.0 0.18380600000000005 0.01973100000000003 0.3849339999999999 1.0000\n O O14 1.0 0.9348399999999997 0.7430770000000003 0.10066 1.0000\n O O15 1.0 0.023355 0.386901 0.18068 1.0000\n O O16 1.0 0.23122099999999987 0.4424220000000002 0.598453 1.0000\n O O17 1.0 0.587774 0.23199099999999998 0.429106 1.0000\n O O18 1.0 0.913836 0.08262300000000004 0.261527 1.0000\n O O19 1.0 0.6182459999999999 0.803369 0.03593 1.0000\n O O20 1.0 0.43803 0.587747 0.229477 1.0000\n O O21 1.0 0.30588999999999994 0.10250800000000003 0.539171 1.0000\n O O22 1.0 0.26326999999999995 0.9127730000000003 0.08795499999999999 1.0000\n O O23 1.0 0.10424399999999996 0.5214299999999998 0.322544 1.0000\n O O24 1.0 0.544245 0.308375 0.093907 1.0000\n Pr Pr1 1.0 0.9254472219999997 0.6364985019999999 0.715862904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7cb2e43b-e56d-4d76-b892-be5d2d186277", "mp_id": "mp-1176707", "action_prompt": "Insert a Bi atom in the line between atoms at indices 16 and 26, and the inserted atom must be 3.20 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe6F18\n_chemical_formula_sum \"Li6 Fe6 F18\"\n_cell_length_a 7.021042\n_cell_length_b 7.236590739999999\n_cell_length_c 7.87495474\n_cell_angle_alpha 94.44735984\n_cell_angle_beta 102.93816258\n_cell_angle_gamma 90.0939888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.266091 0.45364999999999983 0.08195 1.0000\n Li Li2 1.0 0.593527 0.24160999999999994 0.330702 1.0000\n Li Li3 1.0 0.07377400000000002 0.245122 0.336517 1.0000\n Li Li4 1.0 0.9262260000000002 0.754878 0.663483 1.0000\n Li Li5 1.0 0.4064730000000001 0.7583899999999999 0.669298 1.0000\n Li Li6 1.0 0.733909 0.54635 0.91805 1.0000\n Fe Fe1 1.0 0.761052 0.039928 0.03737500000000002 1.0000\n Fe Fe2 1.0 0.23894800000000008 0.9600719999999997 0.9626250000000003 1.0000\n Fe Fe3 1.0 0.562812 0.739624 0.264088 1.0000\n Fe Fe4 1.0 0.07527500000000001 0.7455619999999996 0.273578 1.0000\n Fe Fe5 1.0 0.9247250000000004 0.254438 0.7264220000000002 1.0000\n Fe Fe6 1.0 0.4371880000000002 0.260376 0.735912 1.0000\n F F1 1.0 0.778143 0.7517169999999996 0.083166 1.0000\n F F2 1.0 0.268324 0.708977 0.07687 1.0000\n F F3 1.0 0.50125 0.00425 0.174948 1.0000\n F F4 1.0 0.5195800000000002 0.46462799999999993 0.23099000000000008 1.0000\n F F5 1.0 0.81908 0.188414 0.269627 1.0000\n F F6 1.0 0.099866 0.470531 0.24341 1.0000\n F F7 1.0 0.09396800000000001 0.006879999999999998 0.176617 1.0000\n F F8 1.0 0.8503640000000001 0.7698299999999999 0.42088100000000017 1.0000\n F F9 1.0 0.3657960000000002 0.7782479999999998 0.429503 1.0000\n F F10 1.0 0.6342040000000001 0.22175199999999998 0.570497 1.0000\n F F11 1.0 0.149636 0.23017 0.579119 1.0000\n F F12 1.0 0.9060320000000004 0.9931199999999997 0.8233830000000003 1.0000\n F F13 1.0 0.9001340000000004 0.529469 0.7565900000000003 1.0000\n F F14 1.0 0.18092 0.811586 0.730373 1.0000\n F F15 1.0 0.48042 0.535372 0.76901 1.0000\n F F16 1.0 0.4987500000000002 0.99575 0.8250520000000003 1.0000\n F F17 1.0 0.7316760000000001 0.2910229999999999 0.92313 1.0000\n F F18 1.0 0.2218570000000001 0.24828299999999992 0.9168340000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe6F18Bi\n_chemical_formula_sum \"Li6 Fe6 F18 Bi1\"\n_cell_length_a 7.021042\n_cell_length_b 7.236590739999999\n_cell_length_c 7.87495474\n_cell_angle_alpha 94.44735984\n_cell_angle_beta 102.93816258\n_cell_angle_gamma 90.0939888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.266091 0.45364999999999983 0.08195 1.0000\n Li Li2 1.0 0.593527 0.24160999999999994 0.330702 1.0000\n Li Li3 1.0 0.07377400000000002 0.245122 0.336517 1.0000\n Li Li4 1.0 0.9262260000000002 0.754878 0.663483 1.0000\n Li Li5 1.0 0.4064730000000001 0.7583899999999999 0.669298 1.0000\n Li Li6 1.0 0.733909 0.54635 0.91805 1.0000\n Fe Fe1 1.0 0.761052 0.039928 0.03737500000000002 1.0000\n Fe Fe2 1.0 0.23894800000000008 0.9600719999999997 0.9626250000000003 1.0000\n Fe Fe3 1.0 0.562812 0.739624 0.264088 1.0000\n Fe Fe4 1.0 0.07527500000000001 0.7455619999999996 0.273578 1.0000\n Fe Fe5 1.0 0.9247250000000004 0.254438 0.7264220000000002 1.0000\n Fe Fe6 1.0 0.4371880000000002 0.260376 0.735912 1.0000\n F F1 1.0 0.778143 0.7517169999999996 0.083166 1.0000\n F F2 1.0 0.268324 0.708977 0.07687 1.0000\n F F3 1.0 0.50125 0.00425 0.174948 1.0000\n F F4 1.0 0.5195800000000002 0.46462799999999993 0.23099000000000008 1.0000\n F F5 1.0 0.81908 0.188414 0.269627 1.0000\n F F6 1.0 0.099866 0.470531 0.24341 1.0000\n F F7 1.0 0.09396800000000001 0.006879999999999998 0.176617 1.0000\n F F8 1.0 0.8503640000000001 0.7698299999999999 0.42088100000000017 1.0000\n F F9 1.0 0.3657960000000002 0.7782479999999998 0.429503 1.0000\n F F10 1.0 0.6342040000000001 0.22175199999999998 0.570497 1.0000\n F F11 1.0 0.149636 0.23017 0.579119 1.0000\n F F12 1.0 0.9060320000000004 0.9931199999999997 0.8233830000000003 1.0000\n F F13 1.0 0.9001340000000004 0.529469 0.7565900000000003 1.0000\n F F14 1.0 0.18092 0.811586 0.730373 1.0000\n F F15 1.0 0.48042 0.535372 0.76901 1.0000\n F F16 1.0 0.4987500000000002 0.99575 0.8250520000000003 1.0000\n F F17 1.0 0.7316760000000001 0.2910229999999999 0.92313 1.0000\n F F18 1.0 0.2218570000000001 0.24828299999999992 0.9168340000000003 1.0000\n Bi Bi1 1.0 0.6216412200000001 0.39069051399999993 0.560767289 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f702ae38-e670-4a67-8785-29f9866399ba", "mp_id": "mp-1209411", "action_prompt": "Insert a Ga atom in the line between atoms at indices 10 and 11, and the inserted atom must be 1.30 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr8Si12Pd4\n_chemical_formula_sum \"Pr8 Si12 Pd4\"\n_cell_length_a 8.28889643\n_cell_length_b 8.28889643\n_cell_length_c 8.60635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000341999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.497864 0.502136 0.75 1.0000\n Pr Pr2 1.0 0.5021360000000001 0.49786400000000014 0.25 1.0000\n Pr Pr3 1.0 0.004272000000000005 0.502136 0.75 1.0000\n Pr Pr4 1.0 0.995728 0.49786400000000014 0.25 1.0000\n Pr Pr5 1.0 0.4978640000000002 0.9957280000000003 0.75 1.0000\n Pr Pr6 1.0 0.502136 0.004272 0.25 1.0000\n Pr Pr7 1.0 0.0 0.0 0.75 1.0000\n Pr Pr8 1.0 0.0 0.0 0.25 1.0000\n Si Si1 1.0 0.83431 0.16569 0.002595999999999999 1.0000\n Si Si2 1.0 0.16569000000000003 0.8343100000000003 0.997404 1.0000\n Si Si3 1.0 0.33137999999999984 0.16569 0.002595999999999999 1.0000\n Si Si4 1.0 0.16569000000000003 0.8343100000000003 0.5025959999999997 1.0000\n Si Si5 1.0 0.66862 0.8343100000000003 0.997404 1.0000\n Si Si6 1.0 0.83431 0.16569 0.49740399999999996 1.0000\n Si Si7 1.0 0.83431 0.66862 0.002595999999999999 1.0000\n Si Si8 1.0 0.66862 0.8343100000000003 0.5025959999999997 1.0000\n Si Si9 1.0 0.16568999999999992 0.33138 0.997404 1.0000\n Si Si10 1.0 0.33137999999999984 0.16569 0.49740399999999996 1.0000\n Si Si11 1.0 0.16568999999999992 0.33138 0.5025959999999997 1.0000\n Si Si12 1.0 0.83431 0.66862 0.49740399999999996 1.0000\n Pd Pd1 1.0 0.6666670000000001 0.33333300000000016 0.9921309999999999 1.0000\n Pd Pd2 1.0 0.3333329999999999 0.6666670000000001 0.007869 1.0000\n Pd Pd3 1.0 0.3333329999999999 0.6666670000000001 0.49213099999999993 1.0000\n Pd Pd4 1.0 0.6666670000000001 0.33333300000000016 0.507869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr8Si12Pd4Ga\n_chemical_formula_sum \"Pr8 Si12 Pd4 Ga1\"\n_cell_length_a 8.28889643\n_cell_length_b 8.28889643\n_cell_length_c 8.60635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000341999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.497864 0.502136 0.75 1.0000\n Pr Pr2 1.0 0.5021360000000001 0.49786400000000014 0.25 1.0000\n Pr Pr3 1.0 0.004272000000000005 0.502136 0.75 1.0000\n Pr Pr4 1.0 0.995728 0.49786400000000014 0.25 1.0000\n Pr Pr5 1.0 0.4978640000000002 0.9957280000000003 0.75 1.0000\n Pr Pr6 1.0 0.502136 0.004272 0.25 1.0000\n Pr Pr7 1.0 0.0 0.0 0.75 1.0000\n Pr Pr8 1.0 0.0 0.0 0.25 1.0000\n Si Si1 1.0 0.83431 0.16569 0.002595999999999999 1.0000\n Si Si2 1.0 0.16569000000000003 0.8343100000000003 0.997404 1.0000\n Si Si3 1.0 0.33137999999999984 0.16569 0.002595999999999999 1.0000\n Si Si4 1.0 0.16569000000000003 0.8343100000000003 0.5025959999999997 1.0000\n Si Si5 1.0 0.66862 0.8343100000000003 0.997404 1.0000\n Si Si6 1.0 0.83431 0.16569 0.49740399999999996 1.0000\n Si Si7 1.0 0.83431 0.66862 0.002595999999999999 1.0000\n Si Si8 1.0 0.66862 0.8343100000000003 0.5025959999999997 1.0000\n Si Si9 1.0 0.16568999999999992 0.33138 0.997404 1.0000\n Si Si10 1.0 0.33137999999999984 0.16569 0.49740399999999996 1.0000\n Si Si11 1.0 0.16568999999999992 0.33138 0.5025959999999997 1.0000\n Si Si12 1.0 0.83431 0.66862 0.49740399999999996 1.0000\n Pd Pd1 1.0 0.6666670000000001 0.33333300000000016 0.9921309999999999 1.0000\n Pd Pd2 1.0 0.3333329999999999 0.6666670000000001 0.007869 1.0000\n Pd Pd3 1.0 0.3333329999999999 0.6666670000000001 0.49213099999999993 1.0000\n Pd Pd4 1.0 0.6666670000000001 0.33333300000000016 0.507869 1.0000\n Ga Ga1 1.0 0.3032126999999999 0.2793554000000001 0.08759599999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbfc4c3d-500c-4f14-a613-99487851aaa2", "mp_id": "mp-680506", "action_prompt": "Insert a Rn atom in the line between atoms at indices 37 and 33, and the inserted atom must be 5.12 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt8Cl32\n_chemical_formula_sum \"Pt8 Cl32\"\n_cell_length_a 11.484831\n_cell_length_b 11.484831\n_cell_length_c 11.484831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.8761069999999997 0.123893 0.623893 1.0000\n Pt Pt2 1.0 0.623893 0.8761069999999997 0.123893 1.0000\n Pt Pt3 1.0 0.623893 0.623893 0.623893 1.0000\n Pt Pt4 1.0 0.8761069999999997 0.376107 0.123893 1.0000\n Pt Pt5 1.0 0.376107 0.376107 0.376107 1.0000\n Pt Pt6 1.0 0.123893 0.623893 0.8761069999999997 1.0000\n Pt Pt7 1.0 0.376107 0.123893 0.8761069999999997 1.0000\n Pt Pt8 1.0 0.123893 0.8761069999999997 0.376107 1.0000\n Cl Cl1 1.0 0.011966999999999997 0.7492249999999999 0.979979 1.0000\n Cl Cl2 1.0 0.737925 0.737925 0.737925 1.0000\n Cl Cl3 1.0 0.020021 0.9880329999999998 0.250775 1.0000\n Cl Cl4 1.0 0.249225 0.979979 0.488033 1.0000\n Cl Cl5 1.0 0.520021 0.511967 0.7492249999999999 1.0000\n Cl Cl6 1.0 0.979979 0.011966999999999997 0.7492249999999999 1.0000\n Cl Cl7 1.0 0.511967 0.750775 0.020021 1.0000\n Cl Cl8 1.0 0.511967 0.7492249999999999 0.520021 1.0000\n Cl Cl9 1.0 0.020021 0.511967 0.750775 1.0000\n Cl Cl10 1.0 0.762075 0.262075 0.237925 1.0000\n Cl Cl11 1.0 0.979979 0.488033 0.249225 1.0000\n Cl Cl12 1.0 0.262075 0.262075 0.262075 1.0000\n Cl Cl13 1.0 0.762075 0.237925 0.737925 1.0000\n Cl Cl14 1.0 0.7492249999999999 0.979979 0.011966999999999997 1.0000\n Cl Cl15 1.0 0.237925 0.737925 0.762075 1.0000\n Cl Cl16 1.0 0.750775 0.4799789999999999 0.011966999999999997 1.0000\n Cl Cl17 1.0 0.249225 0.520021 0.9880329999999998 1.0000\n Cl Cl18 1.0 0.011966999999999997 0.750775 0.4799789999999999 1.0000\n Cl Cl19 1.0 0.262075 0.237925 0.762075 1.0000\n Cl Cl20 1.0 0.4799789999999999 0.488033 0.250775 1.0000\n Cl Cl21 1.0 0.488033 0.250775 0.4799789999999999 1.0000\n Cl Cl22 1.0 0.737925 0.762075 0.237925 1.0000\n Cl Cl23 1.0 0.4799789999999999 0.011966999999999997 0.750775 1.0000\n Cl Cl24 1.0 0.7492249999999999 0.520021 0.511967 1.0000\n Cl Cl25 1.0 0.250775 0.4799789999999999 0.488033 1.0000\n Cl Cl26 1.0 0.9880329999999998 0.249225 0.520021 1.0000\n Cl Cl27 1.0 0.520021 0.9880329999999998 0.249225 1.0000\n Cl Cl28 1.0 0.237925 0.762075 0.262075 1.0000\n Cl Cl29 1.0 0.750775 0.020021 0.511967 1.0000\n Cl Cl30 1.0 0.488033 0.249225 0.979979 1.0000\n Cl Cl31 1.0 0.250775 0.020021 0.9880329999999998 1.0000\n Cl Cl32 1.0 0.9880329999999998 0.250775 0.020021 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt8Cl32Rn\n_chemical_formula_sum \"Pt8 Cl32 Rn1\"\n_cell_length_a 11.484831\n_cell_length_b 11.484831\n_cell_length_c 11.484831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.8761069999999997 0.123893 0.623893 1.0000\n Pt Pt2 1.0 0.623893 0.8761069999999997 0.123893 1.0000\n Pt Pt3 1.0 0.623893 0.623893 0.623893 1.0000\n Pt Pt4 1.0 0.8761069999999997 0.376107 0.123893 1.0000\n Pt Pt5 1.0 0.376107 0.376107 0.376107 1.0000\n Pt Pt6 1.0 0.123893 0.623893 0.8761069999999997 1.0000\n Pt Pt7 1.0 0.376107 0.123893 0.8761069999999997 1.0000\n Pt Pt8 1.0 0.123893 0.8761069999999997 0.376107 1.0000\n Cl Cl1 1.0 0.011966999999999997 0.7492249999999999 0.979979 1.0000\n Cl Cl2 1.0 0.737925 0.737925 0.737925 1.0000\n Cl Cl3 1.0 0.020021 0.9880329999999998 0.250775 1.0000\n Cl Cl4 1.0 0.249225 0.979979 0.488033 1.0000\n Cl Cl5 1.0 0.520021 0.511967 0.7492249999999999 1.0000\n Cl Cl6 1.0 0.979979 0.011966999999999997 0.7492249999999999 1.0000\n Cl Cl7 1.0 0.511967 0.750775 0.020021 1.0000\n Cl Cl8 1.0 0.511967 0.7492249999999999 0.520021 1.0000\n Cl Cl9 1.0 0.020021 0.511967 0.750775 1.0000\n Cl Cl10 1.0 0.762075 0.262075 0.237925 1.0000\n Cl Cl11 1.0 0.979979 0.488033 0.249225 1.0000\n Cl Cl12 1.0 0.262075 0.262075 0.262075 1.0000\n Cl Cl13 1.0 0.762075 0.237925 0.737925 1.0000\n Cl Cl14 1.0 0.7492249999999999 0.979979 0.011966999999999997 1.0000\n Cl Cl15 1.0 0.237925 0.737925 0.762075 1.0000\n Cl Cl16 1.0 0.750775 0.4799789999999999 0.011966999999999997 1.0000\n Cl Cl17 1.0 0.249225 0.520021 0.9880329999999998 1.0000\n Cl Cl18 1.0 0.011966999999999997 0.750775 0.4799789999999999 1.0000\n Cl Cl19 1.0 0.262075 0.237925 0.762075 1.0000\n Cl Cl20 1.0 0.4799789999999999 0.488033 0.250775 1.0000\n Cl Cl21 1.0 0.488033 0.250775 0.4799789999999999 1.0000\n Cl Cl22 1.0 0.737925 0.762075 0.237925 1.0000\n Cl Cl23 1.0 0.4799789999999999 0.011966999999999997 0.750775 1.0000\n Cl Cl24 1.0 0.7492249999999999 0.520021 0.511967 1.0000\n Cl Cl25 1.0 0.250775 0.4799789999999999 0.488033 1.0000\n Cl Cl26 1.0 0.9880329999999998 0.249225 0.520021 1.0000\n Cl Cl27 1.0 0.520021 0.9880329999999998 0.249225 1.0000\n Cl Cl28 1.0 0.237925 0.762075 0.262075 1.0000\n Cl Cl29 1.0 0.750775 0.020021 0.511967 1.0000\n Cl Cl30 1.0 0.488033 0.249225 0.979979 1.0000\n Cl Cl31 1.0 0.250775 0.020021 0.9880329999999998 1.0000\n Cl Cl32 1.0 0.9880329999999998 0.250775 0.020021 1.0000\n Rn Rn1 1.0 0.8160329999999998 0.249225 0.6782465519999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22a78eab-b801-4b42-b3d3-ab3d78b80514", "mp_id": "mp-5169", "action_prompt": "Insert a Cs atom in the line between atoms at indices 13 and 27, and the inserted atom must be 1.75 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu8P4O18\n_chemical_formula_sum \"Cu8 P4 O18\"\n_cell_length_a 6.26249263\n_cell_length_b 7.53373228\n_cell_length_c 8.01003258\n_cell_angle_alpha 99.32326044\n_cell_angle_beta 112.25526268\n_cell_angle_gamma 97.98631152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.884266 0.10475681000000005 0.75761339 1.0000\n Cu Cu2 1.0 0.40777082000000014 0.12510680000000007 0.7631261700000004 1.0000\n Cu Cu3 1.0 0.11573400000000005 0.8952431900000001 0.24238661000000009 1.0000\n Cu Cu4 1.0 0.65588746 0.38458179999999986 0.58909623 1.0000\n Cu Cu5 1.0 0.34411254 0.6154181999999997 0.41090377 1.0000\n Cu Cu6 1.0 0.59222918 0.8748931999999999 0.2368738300000001 1.0000\n Cu Cu7 1.0 0.15407518000000017 0.6704719199999998 0.9368378300000003 1.0000\n Cu Cu8 1.0 0.8459248199999997 0.32952807999999983 0.06316217 1.0000\n P P1 1.0 0.9995742400000002 0.7840751800000002 0.5790266900000003 1.0000\n P P2 1.0 0.37124081 0.26398103 0.15086847000000006 1.0000\n P P3 1.0 0.6287591900000001 0.7360189700000002 0.8491315300000003 1.0000\n P P4 1.0 0.0004257599999999908 0.2159248199999999 0.42097331 1.0000\n O O1 1.0 0.51290872 0.5840446999999998 0.6660953600000002 1.0000\n O O2 1.0 0.34538333000000004 0.07254530999999999 0.19124221000000005 1.0000\n O O3 1.0 0.13180264 0.30040611 0.027712520000000008 1.0000\n O O4 1.0 0.4870912799999999 0.4159552999999998 0.3339046400000001 1.0000\n O O5 1.0 0.65461667 0.92745469 0.80875779 1.0000\n O O6 1.0 0.14945144000000007 0.7798231500000001 0.46449617000000015 1.0000\n O O7 1.0 0.30030069 0.7272547400000001 0.2039477500000001 1.0000\n O O8 1.0 0.69969931 0.2727452599999998 0.79605225 1.0000\n O O9 1.0 0.003555239999999984 0.6217672 0.67150388 1.0000\n O O10 1.0 0.7488397499999999 0.79638773 0.46488683 1.0000\n O O11 1.0 0.86819736 0.6995938900000002 0.9722874800000003 1.0000\n O O12 1.0 0.8505485600000001 0.22017685 0.53550383 1.0000\n O O13 1.0 0.11783575999999982 0.9662123699999997 0.73916816 1.0000\n O O14 1.0 0.99644476 0.3782328 0.32849612 1.0000\n O O15 1.0 0.47731769000000046 0.72636803 0.9614184800000003 1.0000\n O O16 1.0 0.88216424 0.03378763 0.26083184 1.0000\n O O17 1.0 0.2511602500000001 0.20361227000000007 0.5351131700000002 1.0000\n O O18 1.0 0.52268231 0.27363197 0.03858152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu8P4O18Cs\n_chemical_formula_sum \"Cu8 P4 O18 Cs1\"\n_cell_length_a 6.26249263\n_cell_length_b 7.53373228\n_cell_length_c 8.01003258\n_cell_angle_alpha 99.32326044\n_cell_angle_beta 112.25526268\n_cell_angle_gamma 97.98631152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.884266 0.10475681000000005 0.75761339 1.0000\n Cu Cu2 1.0 0.40777082000000014 0.12510680000000007 0.7631261700000004 1.0000\n Cu Cu3 1.0 0.11573400000000005 0.8952431900000001 0.24238661000000009 1.0000\n Cu Cu4 1.0 0.65588746 0.38458179999999986 0.58909623 1.0000\n Cu Cu5 1.0 0.34411254 0.6154181999999997 0.41090377 1.0000\n Cu Cu6 1.0 0.59222918 0.8748931999999999 0.2368738300000001 1.0000\n Cu Cu7 1.0 0.15407518000000017 0.6704719199999998 0.9368378300000003 1.0000\n Cu Cu8 1.0 0.8459248199999997 0.32952807999999983 0.06316217 1.0000\n P P1 1.0 0.9995742400000002 0.7840751800000002 0.5790266900000003 1.0000\n P P2 1.0 0.37124081 0.26398103 0.15086847000000006 1.0000\n P P3 1.0 0.6287591900000001 0.7360189700000002 0.8491315300000003 1.0000\n P P4 1.0 0.0004257599999999908 0.2159248199999999 0.42097331 1.0000\n O O1 1.0 0.51290872 0.5840446999999998 0.6660953600000002 1.0000\n O O2 1.0 0.34538333000000004 0.07254530999999999 0.19124221000000005 1.0000\n O O3 1.0 0.13180264 0.30040611 0.027712520000000008 1.0000\n O O4 1.0 0.4870912799999999 0.4159552999999998 0.3339046400000001 1.0000\n O O5 1.0 0.65461667 0.92745469 0.80875779 1.0000\n O O6 1.0 0.14945144000000007 0.7798231500000001 0.46449617000000015 1.0000\n O O7 1.0 0.30030069 0.7272547400000001 0.2039477500000001 1.0000\n O O8 1.0 0.69969931 0.2727452599999998 0.79605225 1.0000\n O O9 1.0 0.003555239999999984 0.6217672 0.67150388 1.0000\n O O10 1.0 0.7488397499999999 0.79638773 0.46488683 1.0000\n O O11 1.0 0.86819736 0.6995938900000002 0.9722874800000003 1.0000\n O O12 1.0 0.8505485600000001 0.22017685 0.53550383 1.0000\n O O13 1.0 0.11783575999999982 0.9662123699999997 0.73916816 1.0000\n O O14 1.0 0.99644476 0.3782328 0.32849612 1.0000\n O O15 1.0 0.47731769000000046 0.72636803 0.9614184800000003 1.0000\n O O16 1.0 0.88216424 0.03378763 0.26083184 1.0000\n O O17 1.0 0.2511602500000001 0.20361227000000007 0.5351131700000002 1.0000\n O O18 1.0 0.52268231 0.27363197 0.03858152 1.0000\n Cs Cs1 1.0 0.6341714595800002 0.05169367815999999 0.22868143094 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fb77016-0b38-4bef-acf8-8ff1739d2c9a", "mp_id": "mp-6632", "action_prompt": "Insert a Ne atom in the line between atoms at indices 10 and 6, and the inserted atom must be 0.96 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca5B3O9F\n_chemical_formula_sum \"Ca5 B3 O9 F1\"\n_cell_length_a 9.00706173\n_cell_length_b 9.00706173\n_cell_length_c 3.53629464\n_cell_angle_alpha 85.20363236999998\n_cell_angle_beta 85.20363236999998\n_cell_angle_gamma 126.24321597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.73834491 0.38251792 0.9950142099999997 1.0000\n Ca Ca2 1.0 0.06550880999999995 0.3009366499999999 0.6513395799999997 1.0000\n Ca Ca3 1.0 0.30093665 0.06550881000000003 0.6513395799999997 1.0000\n Ca Ca4 1.0 0.3825179199999999 0.7383449099999998 0.9950142099999997 1.0000\n Ca Ca5 1.0 0.7956002599999998 0.7956002599999996 0.35952327999999983 1.0000\n B B1 1.0 0.6804226099999998 0.07270966 0.40797528 1.0000\n B B2 1.0 0.44052551999999995 0.44052552 0.03486691 1.0000\n B B3 1.0 0.07270965999999986 0.6804226099999998 0.40797528 1.0000\n O O1 1.0 0.6122604 0.6122604 0.94682562 1.0000\n O O2 1.0 0.5941172899999998 0.8845915199999997 0.42036821999999985 1.0000\n O O3 1.0 0.2794232099999999 0.42781027999999993 0.07978274999999997 1.0000\n O O4 1.0 0.85840509 0.2045715 0.20496182999999993 1.0000\n O O5 1.0 0.42781027999999977 0.2794232099999998 0.07978274999999997 1.0000\n O O6 1.0 0.20457149999999993 0.8584050899999998 0.20496182999999993 1.0000\n O O7 1.0 0.5922525199999997 0.1363572899999999 0.59434132 1.0000\n O O8 1.0 0.13635728999999983 0.5922525199999996 0.59434132 1.0000\n O O9 1.0 0.8845915199999996 0.5941172899999998 0.42036821999999985 1.0000\n F F1 1.0 4.459000000000927e-05 4.459000000001084e-05 0.7536158299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca5B3O9FNe\n_chemical_formula_sum \"Ca5 B3 O9 F1 Ne1\"\n_cell_length_a 9.00706173\n_cell_length_b 9.00706173\n_cell_length_c 3.53629464\n_cell_angle_alpha 85.20363236999998\n_cell_angle_beta 85.20363236999998\n_cell_angle_gamma 126.24321597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.73834491 0.38251792 0.9950142099999997 1.0000\n Ca Ca2 1.0 0.06550880999999995 0.3009366499999999 0.6513395799999997 1.0000\n Ca Ca3 1.0 0.30093665 0.06550881000000003 0.6513395799999997 1.0000\n Ca Ca4 1.0 0.3825179199999999 0.7383449099999998 0.9950142099999997 1.0000\n Ca Ca5 1.0 0.7956002599999998 0.7956002599999996 0.35952327999999983 1.0000\n B B1 1.0 0.6804226099999998 0.07270966 0.40797528 1.0000\n B B2 1.0 0.44052551999999995 0.44052552 0.03486691 1.0000\n B B3 1.0 0.07270965999999986 0.6804226099999998 0.40797528 1.0000\n O O1 1.0 0.6122604 0.6122604 0.94682562 1.0000\n O O2 1.0 0.5941172899999998 0.8845915199999997 0.42036821999999985 1.0000\n O O3 1.0 0.2794232099999999 0.42781027999999993 0.07978274999999997 1.0000\n O O4 1.0 0.85840509 0.2045715 0.20496182999999993 1.0000\n O O5 1.0 0.42781027999999977 0.2794232099999998 0.07978274999999997 1.0000\n O O6 1.0 0.20457149999999993 0.8584050899999998 0.20496182999999993 1.0000\n O O7 1.0 0.5922525199999997 0.1363572899999999 0.59434132 1.0000\n O O8 1.0 0.13635728999999983 0.5922525199999996 0.59434132 1.0000\n O O9 1.0 0.8845915199999996 0.5941172899999998 0.42036821999999985 1.0000\n F F1 1.0 4.459000000000927e-05 4.459000000001084e-05 0.7536158299999999 1.0000\n Ne Ne1 1.0 0.39155041775999994 0.43666008704 0.04852132536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c0d0cc4-8587-4ead-ace4-351ef0245ac9", "mp_id": "mp-1356129", "action_prompt": "Insert a In atom in the line between atoms at indices 0 and 38, and the inserted atom must be 2.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16O24\n_chemical_formula_sum \"Fe16 O24\"\n_cell_length_a 8.23347377\n_cell_length_b 8.23347377\n_cell_length_c 9.492212840000002\n_cell_angle_alpha 54.80432635\n_cell_angle_beta 54.80432635\n_cell_angle_gamma 70.17763754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5364730000000001 0.463527 0.0 1.0000\n Fe Fe2 1.0 0.24978799999999993 0.24654999999999996 0.540181 1.0000\n Fe Fe3 1.0 0.46462099999999995 0.535379 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.782695 0.27931799999999996 0.722467 1.0000\n Fe Fe5 1.0 0.04231300000000001 0.957687 0.0 1.0000\n Fe Fe6 1.0 0.21249500000000002 0.7119360000000001 0.7857739999999998 1.0000\n Fe Fe7 1.0 0.288064 0.787505 0.21422599999999994 1.0000\n Fe Fe8 1.0 0.7206820000000002 0.21730500000000003 0.277533 1.0000\n Fe Fe9 1.0 0.964777 0.03522300000000007 0.4999999999999999 1.0000\n Fe Fe10 1.0 0.7534500000000003 0.750212 0.459819 1.0000\n Fe Fe11 1.0 0.24833900000000003 0.24444599999999997 0.043822 1.0000\n Fe Fe12 1.0 0.7555540000000003 0.7516610000000001 0.9561779999999996 1.0000\n Fe Fe13 1.0 0.503324 0.9965920000000001 0.253821 1.0000\n Fe Fe14 1.0 0.00340800000000002 0.49667600000000006 0.746179 1.0000\n Fe Fe15 1.0 0.5006599999999994 0.994873 0.753027 1.0000\n Fe Fe16 1.0 0.005127000000000029 0.49934000000000006 0.246973 1.0000\n O O1 1.0 0.7611350000000002 0.5414300000000003 0.7156269999999997 1.0000\n O O2 1.0 0.9947190000000001 0.22285500000000005 0.802255 1.0000\n O O3 1.0 0.9571909999999999 0.2705270000000001 0.24811699999999992 1.0000\n O O4 1.0 0.272081 0.496806 0.028491999999999993 1.0000\n O O5 1.0 0.22095499999999998 0.53805 0.48591 1.0000\n O O6 1.0 0.46195 0.7790449999999999 0.51409 1.0000\n O O7 1.0 0.27667400000000003 0.9527160000000001 0.7472979999999998 1.0000\n O O8 1.0 0.502568 0.2686279999999999 0.526195 1.0000\n O O9 1.0 0.7748169999999996 0.455044 0.027595999999999996 1.0000\n O O10 1.0 0.777145 0.005280999999999994 0.197745 1.0000\n O O11 1.0 0.263653 0.040222999999999974 0.985488 1.0000\n O O12 1.0 0.9597770000000001 0.736347 0.014512 1.0000\n O O13 1.0 0.7313719999999999 0.49743200000000004 0.473805 1.0000\n O O14 1.0 0.047866000000000006 0.258785 0.483671 1.0000\n O O15 1.0 0.006379000000000001 0.7697460000000003 0.7061489999999998 1.0000\n O O16 1.0 0.7294729999999997 0.042808999999999965 0.751883 1.0000\n O O17 1.0 0.503194 0.7279190000000001 0.9715079999999999 1.0000\n O O18 1.0 0.23025399999999996 0.993621 0.293851 1.0000\n O O19 1.0 0.7412149999999998 0.9521340000000001 0.516329 1.0000\n O O20 1.0 0.544674 0.75737 0.214934 1.0000\n O O21 1.0 0.5449560000000001 0.22518299999999997 0.972404 1.0000\n O O22 1.0 0.4585699999999999 0.238865 0.284373 1.0000\n O O23 1.0 0.24262999999999998 0.45532600000000006 0.785066 1.0000\n O O24 1.0 0.047284000000000055 0.723326 0.252702 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16O24In\n_chemical_formula_sum \"Fe16 O24 In1\"\n_cell_length_a 8.23347377\n_cell_length_b 8.23347377\n_cell_length_c 9.492212840000002\n_cell_angle_alpha 54.80432635\n_cell_angle_beta 54.80432635\n_cell_angle_gamma 70.17763754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5364730000000001 0.463527 0.0 1.0000\n Fe Fe2 1.0 0.24978799999999993 0.24654999999999996 0.540181 1.0000\n Fe Fe3 1.0 0.46462099999999995 0.535379 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.782695 0.27931799999999996 0.722467 1.0000\n Fe Fe5 1.0 0.04231300000000001 0.957687 0.0 1.0000\n Fe Fe6 1.0 0.21249500000000002 0.7119360000000001 0.7857739999999998 1.0000\n Fe Fe7 1.0 0.288064 0.787505 0.21422599999999994 1.0000\n Fe Fe8 1.0 0.7206820000000002 0.21730500000000003 0.277533 1.0000\n Fe Fe9 1.0 0.964777 0.03522300000000007 0.4999999999999999 1.0000\n Fe Fe10 1.0 0.7534500000000003 0.750212 0.459819 1.0000\n Fe Fe11 1.0 0.24833900000000003 0.24444599999999997 0.043822 1.0000\n Fe Fe12 1.0 0.7555540000000003 0.7516610000000001 0.9561779999999996 1.0000\n Fe Fe13 1.0 0.503324 0.9965920000000001 0.253821 1.0000\n Fe Fe14 1.0 0.00340800000000002 0.49667600000000006 0.746179 1.0000\n Fe Fe15 1.0 0.5006599999999994 0.994873 0.753027 1.0000\n Fe Fe16 1.0 0.005127000000000029 0.49934000000000006 0.246973 1.0000\n O O1 1.0 0.7611350000000002 0.5414300000000003 0.7156269999999997 1.0000\n O O2 1.0 0.9947190000000001 0.22285500000000005 0.802255 1.0000\n O O3 1.0 0.9571909999999999 0.2705270000000001 0.24811699999999992 1.0000\n O O4 1.0 0.272081 0.496806 0.028491999999999993 1.0000\n O O5 1.0 0.22095499999999998 0.53805 0.48591 1.0000\n O O6 1.0 0.46195 0.7790449999999999 0.51409 1.0000\n O O7 1.0 0.27667400000000003 0.9527160000000001 0.7472979999999998 1.0000\n O O8 1.0 0.502568 0.2686279999999999 0.526195 1.0000\n O O9 1.0 0.7748169999999996 0.455044 0.027595999999999996 1.0000\n O O10 1.0 0.777145 0.005280999999999994 0.197745 1.0000\n O O11 1.0 0.263653 0.040222999999999974 0.985488 1.0000\n O O12 1.0 0.9597770000000001 0.736347 0.014512 1.0000\n O O13 1.0 0.7313719999999999 0.49743200000000004 0.473805 1.0000\n O O14 1.0 0.047866000000000006 0.258785 0.483671 1.0000\n O O15 1.0 0.006379000000000001 0.7697460000000003 0.7061489999999998 1.0000\n O O16 1.0 0.7294729999999997 0.042808999999999965 0.751883 1.0000\n O O17 1.0 0.503194 0.7279190000000001 0.9715079999999999 1.0000\n O O18 1.0 0.23025399999999996 0.993621 0.293851 1.0000\n O O19 1.0 0.7412149999999998 0.9521340000000001 0.516329 1.0000\n O O20 1.0 0.544674 0.75737 0.214934 1.0000\n O O21 1.0 0.5449560000000001 0.22518299999999997 0.972404 1.0000\n O O22 1.0 0.4585699999999999 0.238865 0.284373 1.0000\n O O23 1.0 0.24262999999999998 0.45532600000000006 0.785066 1.0000\n O O24 1.0 0.047284000000000055 0.723326 0.252702 1.0000\n In In1 1.0 0.41247125400000006 0.460066178 0.331297852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ba85595-2c37-43de-8919-07553b42c1ca", "mp_id": "mp-1234180", "action_prompt": "Insert a I atom in the line between atoms at indices 15 and 16, and the inserted atom must be 0.98 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16\"\n_cell_length_a 5.78146478\n_cell_length_b 7.69389385\n_cell_length_c 9.90764584\n_cell_angle_alpha 112.42220027\n_cell_angle_beta 98.9634139\n_cell_angle_gamma 94.8287487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.15295627 0.82705577 0.06635336999999998 1.0000\n Sr Sr2 1.0 0.85927077 0.17960605999999998 0.9758330899999998 1.0000\n Mg Mg1 1.0 0.45610275 0.43668334999999997 0.94703584 1.0000\n Zn Zn1 1.0 0.0524636 0.30541962 0.61016155 1.0000\n Zn Zn2 1.0 0.010738920000000013 0.68179494 0.41092829 1.0000\n Sn Sn1 1.0 0.63404279 0.79115959 0.52172152 1.0000\n Sn Sn2 1.0 0.4717845699999999 0.12890874999999996 0.48816072999999993 1.0000\n P P1 1.0 0.34604207 0.42463632 0.19209287 1.0000\n P P2 1.0 0.61801435 0.56907103 0.76204224 1.0000\n P P3 1.0 0.78434611 0.97839811 0.26690646 1.0000\n P P4 1.0 0.2229687799999999 0.019774479999999862 0.7562748099999997 1.0000\n O O1 1.0 0.7347832 0.59700526 0.92259313 1.0000\n O O2 1.0 0.5973213199999998 0.4336627 0.15502844 1.0000\n O O3 1.0 0.64626499 0.75188806 0.73396407 1.0000\n O O4 1.0 0.027948540000000004 0.14092953 0.72694525 1.0000\n O O5 1.0 0.34709467 0.4961691100000001 0.75494036 1.0000\n O O6 1.0 0.2415571 0.85892664 0.60766264 1.0000\n O O7 1.0 0.81999516 0.17378354999999995 0.4092372499999999 1.0000\n O O8 1.0 0.15002771999999992 0.94584053 0.8688614899999997 1.0000\n O O9 1.0 0.23858923 0.23106891 0.18021504 1.0000\n O O10 1.0 0.8018778799999999 0.0037407800000000026 0.12366266 1.0000\n O O11 1.0 0.19389676 0.47582137 0.06599134 1.0000\n O O12 1.0 0.32583242 0.58230155 0.34981883999999996 1.0000\n O O13 1.0 0.72579584 0.4096186099999999 0.6494283999999998 1.0000\n O O14 1.0 0.5270850699999998 0.88751196 0.25589093 1.0000\n O O15 1.0 0.97851998 0.85983425 0.2940723 1.0000\n O O16 1.0 0.46325012999999987 0.16124015000000003 0.8229270899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16I\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16 I1\"\n_cell_length_a 5.78146478\n_cell_length_b 7.69389385\n_cell_length_c 9.90764584\n_cell_angle_alpha 112.42220027\n_cell_angle_beta 98.9634139\n_cell_angle_gamma 94.8287487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.15295627 0.82705577 0.06635336999999998 1.0000\n Sr Sr2 1.0 0.85927077 0.17960605999999998 0.9758330899999998 1.0000\n Mg Mg1 1.0 0.45610275 0.43668334999999997 0.94703584 1.0000\n Zn Zn1 1.0 0.0524636 0.30541962 0.61016155 1.0000\n Zn Zn2 1.0 0.010738920000000013 0.68179494 0.41092829 1.0000\n Sn Sn1 1.0 0.63404279 0.79115959 0.52172152 1.0000\n Sn Sn2 1.0 0.4717845699999999 0.12890874999999996 0.48816072999999993 1.0000\n P P1 1.0 0.34604207 0.42463632 0.19209287 1.0000\n P P2 1.0 0.61801435 0.56907103 0.76204224 1.0000\n P P3 1.0 0.78434611 0.97839811 0.26690646 1.0000\n P P4 1.0 0.2229687799999999 0.019774479999999862 0.7562748099999997 1.0000\n O O1 1.0 0.7347832 0.59700526 0.92259313 1.0000\n O O2 1.0 0.5973213199999998 0.4336627 0.15502844 1.0000\n O O3 1.0 0.64626499 0.75188806 0.73396407 1.0000\n O O4 1.0 0.027948540000000004 0.14092953 0.72694525 1.0000\n O O5 1.0 0.34709467 0.4961691100000001 0.75494036 1.0000\n O O6 1.0 0.2415571 0.85892664 0.60766264 1.0000\n O O7 1.0 0.81999516 0.17378354999999995 0.4092372499999999 1.0000\n O O8 1.0 0.15002771999999992 0.94584053 0.8688614899999997 1.0000\n O O9 1.0 0.23858923 0.23106891 0.18021504 1.0000\n O O10 1.0 0.8018778799999999 0.0037407800000000026 0.12366266 1.0000\n O O11 1.0 0.19389676 0.47582137 0.06599134 1.0000\n O O12 1.0 0.32583242 0.58230155 0.34981883999999996 1.0000\n O O13 1.0 0.72579584 0.4096186099999999 0.6494283999999998 1.0000\n O O14 1.0 0.5270850699999998 0.88751196 0.25589093 1.0000\n O O15 1.0 0.97851998 0.85983425 0.2940723 1.0000\n O O16 1.0 0.46325012999999987 0.16124015000000003 0.8229270899999999 1.0000\n I I1 1.0 0.31870506366999996 0.59375088557 0.71532265332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1905939f-e2ff-40b0-8b55-dc968acbfb1c", "mp_id": "mp-2219373", "action_prompt": "Insert a Te atom in the line between atoms at indices 11 and 7, and the inserted atom must be 1.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe2Co2O8\n_chemical_formula_sum \"Mg1 Fe2 Co2 O8\"\n_cell_length_a 5.36442764\n_cell_length_b 5.770939509999999\n_cell_length_c 4.87736258\n_cell_angle_alpha 96.21295982\n_cell_angle_beta 85.29789048\n_cell_angle_gamma 104.97687678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37393175999999995 0.03937695 0.61663248 1.0000\n Fe Fe1 1.0 0.1972626 0.72757422 0.08546696 1.0000\n Fe Fe2 1.0 0.79299445 0.09395046 0.0564951 1.0000\n Co Co1 1.0 0.21394929999999998 0.42799835 0.51694515 1.0000\n Co Co2 1.0 0.75920612 0.65469609 0.51038992 1.0000\n O O1 1.0 0.07447707999999999 0.21809791999999997 0.7539004000000001 1.0000\n O O2 1.0 0.11269998 0.72043679 0.70836758 1.0000\n O O3 1.0 0.42582547 0.57345162 0.25700795 1.0000\n O O4 1.0 0.43697243 0.04141298 0.19907361 1.0000\n O O5 1.0 0.6439681799999997 0.8931771499999999 0.73593792 1.0000\n O O6 1.0 0.5393064899999997 0.4118465 0.6657331 1.0000\n O O7 1.0 0.9369854999999999 0.42796657999999993 0.27816221 1.0000\n O O8 1.0 0.9229766399999999 0.8771573899999999 0.25651260000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe2Co2O8Te\n_chemical_formula_sum \"Mg1 Fe2 Co2 O8 Te1\"\n_cell_length_a 5.36442764\n_cell_length_b 5.770939509999999\n_cell_length_c 4.87736258\n_cell_angle_alpha 96.21295982\n_cell_angle_beta 85.29789048\n_cell_angle_gamma 104.97687678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37393175999999995 0.03937695 0.61663248 1.0000\n Fe Fe1 1.0 0.1972626 0.72757422 0.08546696 1.0000\n Fe Fe2 1.0 0.79299445 0.09395046 0.0564951 1.0000\n Co Co1 1.0 0.21394929999999998 0.42799835 0.51694515 1.0000\n Co Co2 1.0 0.75920612 0.65469609 0.51038992 1.0000\n O O1 1.0 0.07447707999999999 0.21809791999999997 0.7539004000000001 1.0000\n O O2 1.0 0.11269998 0.72043679 0.70836758 1.0000\n O O3 1.0 0.42582547 0.57345162 0.25700795 1.0000\n O O4 1.0 0.43697243 0.04141298 0.19907361 1.0000\n O O5 1.0 0.6439681799999997 0.8931771499999999 0.73593792 1.0000\n O O6 1.0 0.5393064899999997 0.4118465 0.6657331 1.0000\n O O7 1.0 0.9369854999999999 0.42796657999999993 0.27816221 1.0000\n O O8 1.0 0.9229766399999999 0.8771573899999999 0.25651260000000004 1.0000\n Te Te1 1.0 0.6895840454800001 0.49838133936 0.26792354816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4be37ef1-e0d0-4777-9200-c8d5a2d96df1", "mp_id": "mp-849387", "action_prompt": "Insert a Tc atom in the line between atoms at indices 7 and 9, and the inserted atom must be 0.62 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6OF11\n_chemical_formula_sum \"Cu6 O1 F11\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6OF11Tc\n_chemical_formula_sum \"Cu6 O1 F11 Tc1\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n Tc Tc1 1.0 0.09348935263999994 0.527488668 0.63437446824 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5f90fb9-683e-4147-9df2-70fff24ed7b7", "mp_id": "mp-773514", "action_prompt": "Insert a Zr atom in the line between atoms at indices 18 and 6, and the inserted atom must be 2.63 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co4O12\n_chemical_formula_sum \"Li8 Co4 O12\"\n_cell_length_a 3.290481\n_cell_length_b 8.204106\n_cell_length_c 9.696948\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.407759 0.11003099999999999 1.0000\n Li Li2 1.0 0.0 0.14437 0.20417199999999996 1.0000\n Li Li3 1.0 0.49999999999999983 0.64437 0.2958279999999999 1.0000\n Li Li4 1.0 0.0 0.907759 0.389969 1.0000\n Li Li5 1.0 0.0 0.092241 0.6100309999999999 1.0000\n Li Li6 1.0 0.49999999999999983 0.35563000000000017 0.704172 1.0000\n Li Li7 1.0 0.0 0.85563 0.7958279999999999 1.0000\n Li Li8 1.0 0.49999999999999983 0.592241 0.889969 1.0000\n Co Co1 1.0 0.49999999999999983 0.8678400000000003 0.098641 1.0000\n Co Co2 1.0 0.0 0.36784 0.401359 1.0000\n Co Co3 1.0 0.0 0.63216 0.598641 1.0000\n Co Co4 1.0 0.49999999999999983 0.13216000000000003 0.901359 1.0000\n O O1 1.0 0.49999999999999983 0.098276 0.09052799999999997 1.0000\n O O2 1.0 0.49999999999999983 0.659169 0.085204 1.0000\n O O3 1.0 0.0 0.382074 0.223111 1.0000\n O O4 1.0 0.49999999999999983 0.882074 0.276889 1.0000\n O O5 1.0 0.0 0.159169 0.414796 1.0000\n O O6 1.0 0.0 0.5982760000000004 0.409472 1.0000\n O O7 1.0 0.0 0.401724 0.590528 1.0000\n O O8 1.0 0.0 0.8408310000000003 0.585204 1.0000\n O O9 1.0 0.49999999999999983 0.117926 0.7231109999999997 1.0000\n O O10 1.0 0.0 0.617926 0.776889 1.0000\n O O11 1.0 0.49999999999999983 0.340831 0.914796 1.0000\n O O12 1.0 0.49999999999999983 0.901724 0.909472 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co4O12Zr\n_chemical_formula_sum \"Li8 Co4 O12 Zr1\"\n_cell_length_a 3.290481\n_cell_length_b 8.204106\n_cell_length_c 9.696948\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.407759 0.11003099999999999 1.0000\n Li Li2 1.0 0.0 0.14437 0.20417199999999996 1.0000\n Li Li3 1.0 0.49999999999999983 0.64437 0.2958279999999999 1.0000\n Li Li4 1.0 0.0 0.907759 0.389969 1.0000\n Li Li5 1.0 0.0 0.092241 0.6100309999999999 1.0000\n Li Li6 1.0 0.49999999999999983 0.35563000000000017 0.704172 1.0000\n Li Li7 1.0 0.0 0.85563 0.7958279999999999 1.0000\n Li Li8 1.0 0.49999999999999983 0.592241 0.889969 1.0000\n Co Co1 1.0 0.49999999999999983 0.8678400000000003 0.098641 1.0000\n Co Co2 1.0 0.0 0.36784 0.401359 1.0000\n Co Co3 1.0 0.0 0.63216 0.598641 1.0000\n Co Co4 1.0 0.49999999999999983 0.13216000000000003 0.901359 1.0000\n O O1 1.0 0.49999999999999983 0.098276 0.09052799999999997 1.0000\n O O2 1.0 0.49999999999999983 0.659169 0.085204 1.0000\n O O3 1.0 0.0 0.382074 0.223111 1.0000\n O O4 1.0 0.49999999999999983 0.882074 0.276889 1.0000\n O O5 1.0 0.0 0.159169 0.414796 1.0000\n O O6 1.0 0.0 0.5982760000000004 0.409472 1.0000\n O O7 1.0 0.0 0.401724 0.590528 1.0000\n O O8 1.0 0.0 0.8408310000000003 0.585204 1.0000\n O O9 1.0 0.49999999999999983 0.117926 0.7231109999999997 1.0000\n O O10 1.0 0.0 0.617926 0.776889 1.0000\n O O11 1.0 0.49999999999999983 0.340831 0.914796 1.0000\n O O12 1.0 0.49999999999999983 0.901724 0.909472 1.0000\n Zr Zr1 1.0 0.0 0.6849613440000001 0.7186351999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8207389-5000-4648-87dd-787e970e5f83", "mp_id": "mp-735027", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 15, and the inserted atom must be 4.06 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4S8N4O36\n_chemical_formula_sum \"V4 S8 N4 O36\"\n_cell_length_a 5.053564\n_cell_length_b 9.157803\n_cell_length_c 17.42972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7425349999999998 0.6524259999999998 0.194803 1.0000\n V V2 1.0 0.757465 0.347574 0.694803 1.0000\n V V3 1.0 0.24253499999999995 0.847574 0.805197 1.0000\n V V4 1.0 0.257465 0.152426 0.305197 1.0000\n S S1 1.0 0.228901 0.614939 0.077051 1.0000\n S S2 1.0 0.271099 0.38506099999999993 0.577051 1.0000\n S S3 1.0 0.728901 0.8850609999999999 0.9229490000000001 1.0000\n S S4 1.0 0.771099 0.114939 0.422949 1.0000\n S S5 1.0 0.2507269999999999 0.753377 0.30102 1.0000\n S S6 1.0 0.249273 0.246623 0.80102 1.0000\n S S7 1.0 0.7507269999999999 0.746623 0.69898 1.0000\n S S8 1.0 0.749273 0.253377 0.19898 1.0000\n N N1 1.0 0.744774 0.599777 0.451021 1.0000\n N N2 1.0 0.755226 0.400223 0.951021 1.0000\n N N3 1.0 0.244774 0.900223 0.548979 1.0000\n N N4 1.0 0.255226 0.099777 0.048979 1.0000\n O O1 1.0 0.22592 0.770227 0.060617 1.0000\n O O2 1.0 0.27408 0.22977299999999998 0.560617 1.0000\n O O3 1.0 0.72592 0.729773 0.9393829999999999 1.0000\n O O4 1.0 0.77408 0.270227 0.439383 1.0000\n O O5 1.0 0.4490799999999999 0.573958 0.132774 1.0000\n O O6 1.0 0.05091999999999999 0.4260419999999999 0.632774 1.0000\n O O7 1.0 0.94908 0.926042 0.867226 1.0000\n O O8 1.0 0.55092 0.073958 0.367226 1.0000\n O O9 1.0 0.251934 0.523033 0.008787 1.0000\n O O10 1.0 0.248066 0.4769669999999999 0.508787 1.0000\n O O11 1.0 0.751934 0.976967 0.9912129999999999 1.0000\n O O12 1.0 0.748066 0.023033 0.49121300000000007 1.0000\n O O13 1.0 0.9803269999999998 0.566202 0.119361 1.0000\n O O14 1.0 0.519673 0.433798 0.619361 1.0000\n O O15 1.0 0.480327 0.933798 0.880639 1.0000\n O O16 1.0 0.019673 0.066202 0.380639 1.0000\n O O17 1.0 0.030732 0.657357 0.266827 1.0000\n O O18 1.0 0.469268 0.342643 0.766827 1.0000\n O O19 1.0 0.530732 0.842643 0.733173 1.0000\n O O20 1.0 0.9692679999999999 0.157357 0.233173 1.0000\n O O21 1.0 0.749644 0.395911 0.23637 1.0000\n O O22 1.0 0.7503559999999999 0.604089 0.73637 1.0000\n O O23 1.0 0.249644 0.104089 0.76363 1.0000\n O O24 1.0 0.250356 0.895911 0.26363 1.0000\n O O25 1.0 0.23302199999999998 0.751462 0.383327 1.0000\n O O26 1.0 0.266978 0.24853799999999998 0.883327 1.0000\n O O27 1.0 0.733022 0.7485379999999999 0.616673 1.0000\n O O28 1.0 0.7669779999999999 0.251462 0.116673 1.0000\n O O29 1.0 0.49977599999999994 0.666853 0.278612 1.0000\n O O30 1.0 0.000224 0.333147 0.778612 1.0000\n O O31 1.0 0.999776 0.8331469999999999 0.721388 1.0000\n O O32 1.0 0.500224 0.166853 0.221388 1.0000\n O O33 1.0 0.7420939999999999 0.816293 0.16543 1.0000\n O O34 1.0 0.757906 0.183707 0.66543 1.0000\n O O35 1.0 0.242094 0.6837069999999998 0.83457 1.0000\n O O36 1.0 0.257906 0.316293 0.33457 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4S8N4O36La\n_chemical_formula_sum \"V4 S8 N4 O36 La1\"\n_cell_length_a 5.053564\n_cell_length_b 9.157803\n_cell_length_c 17.42972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7425349999999998 0.6524259999999998 0.194803 1.0000\n V V2 1.0 0.757465 0.347574 0.694803 1.0000\n V V3 1.0 0.24253499999999995 0.847574 0.805197 1.0000\n V V4 1.0 0.257465 0.152426 0.305197 1.0000\n S S1 1.0 0.228901 0.614939 0.077051 1.0000\n S S2 1.0 0.271099 0.38506099999999993 0.577051 1.0000\n S S3 1.0 0.728901 0.8850609999999999 0.9229490000000001 1.0000\n S S4 1.0 0.771099 0.114939 0.422949 1.0000\n S S5 1.0 0.2507269999999999 0.753377 0.30102 1.0000\n S S6 1.0 0.249273 0.246623 0.80102 1.0000\n S S7 1.0 0.7507269999999999 0.746623 0.69898 1.0000\n S S8 1.0 0.749273 0.253377 0.19898 1.0000\n N N1 1.0 0.744774 0.599777 0.451021 1.0000\n N N2 1.0 0.755226 0.400223 0.951021 1.0000\n N N3 1.0 0.244774 0.900223 0.548979 1.0000\n N N4 1.0 0.255226 0.099777 0.048979 1.0000\n O O1 1.0 0.22592 0.770227 0.060617 1.0000\n O O2 1.0 0.27408 0.22977299999999998 0.560617 1.0000\n O O3 1.0 0.72592 0.729773 0.9393829999999999 1.0000\n O O4 1.0 0.77408 0.270227 0.439383 1.0000\n O O5 1.0 0.4490799999999999 0.573958 0.132774 1.0000\n O O6 1.0 0.05091999999999999 0.4260419999999999 0.632774 1.0000\n O O7 1.0 0.94908 0.926042 0.867226 1.0000\n O O8 1.0 0.55092 0.073958 0.367226 1.0000\n O O9 1.0 0.251934 0.523033 0.008787 1.0000\n O O10 1.0 0.248066 0.4769669999999999 0.508787 1.0000\n O O11 1.0 0.751934 0.976967 0.9912129999999999 1.0000\n O O12 1.0 0.748066 0.023033 0.49121300000000007 1.0000\n O O13 1.0 0.9803269999999998 0.566202 0.119361 1.0000\n O O14 1.0 0.519673 0.433798 0.619361 1.0000\n O O15 1.0 0.480327 0.933798 0.880639 1.0000\n O O16 1.0 0.019673 0.066202 0.380639 1.0000\n O O17 1.0 0.030732 0.657357 0.266827 1.0000\n O O18 1.0 0.469268 0.342643 0.766827 1.0000\n O O19 1.0 0.530732 0.842643 0.733173 1.0000\n O O20 1.0 0.9692679999999999 0.157357 0.233173 1.0000\n O O21 1.0 0.749644 0.395911 0.23637 1.0000\n O O22 1.0 0.7503559999999999 0.604089 0.73637 1.0000\n O O23 1.0 0.249644 0.104089 0.76363 1.0000\n O O24 1.0 0.250356 0.895911 0.26363 1.0000\n O O25 1.0 0.23302199999999998 0.751462 0.383327 1.0000\n O O26 1.0 0.266978 0.24853799999999998 0.883327 1.0000\n O O27 1.0 0.733022 0.7485379999999999 0.616673 1.0000\n O O28 1.0 0.7669779999999999 0.251462 0.116673 1.0000\n O O29 1.0 0.49977599999999994 0.666853 0.278612 1.0000\n O O30 1.0 0.000224 0.333147 0.778612 1.0000\n O O31 1.0 0.999776 0.8331469999999999 0.721388 1.0000\n O O32 1.0 0.500224 0.166853 0.221388 1.0000\n O O33 1.0 0.7420939999999999 0.816293 0.16543 1.0000\n O O34 1.0 0.757906 0.183707 0.66543 1.0000\n O O35 1.0 0.242094 0.6837069999999998 0.83457 1.0000\n O O36 1.0 0.257906 0.316293 0.33457 1.0000\n La La1 1.0 0.4223729869999999 0.2893356069999999 0.098996632 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4f5b4f7-4863-40cd-9d6e-73aff5a33659", "mp_id": "mp-18753", "action_prompt": "Insert a Ne atom in the line between atoms at indices 2 and 8, and the inserted atom must be 3.53 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3MoO3F3\n_chemical_formula_sum \"Na3 Mo1 O3 F3\"\n_cell_length_a 5.80614613\n_cell_length_b 5.80614595\n_cell_length_c 5.80614606\n_cell_angle_alpha 57.29251827000001\n_cell_angle_beta 57.29251842000001\n_cell_angle_gamma 57.2925149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7739822300000001 0.77398223 0.77398023 1.0000\n Na Na2 1.0 0.4900793300000002 0.49007933 0.49007933 1.0000\n Na Na3 1.0 0.2723737200000001 0.27237372 0.27237472 1.0000\n Mo Mo1 1.0 0.9997767500000002 0.9997767499999998 0.99977675 1.0000\n O O1 1.0 0.31132043 0.74534402 0.09397635 1.0000\n O O2 1.0 0.09397634999999997 0.31132043 0.7453430200000001 1.0000\n O O3 1.0 0.7453430199999999 0.09397634999999997 0.3113214300000001 1.0000\n F F1 1.0 0.64021018 0.1759301399999999 0.8712078400000002 1.0000\n F F2 1.0 0.17593013999999987 0.87120784 0.6402091800000002 1.0000\n F F3 1.0 0.87120684 0.64020918 0.17593114000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3MoO3F3Ne\n_chemical_formula_sum \"Na3 Mo1 O3 F3 Ne1\"\n_cell_length_a 5.80614613\n_cell_length_b 5.80614595\n_cell_length_c 5.80614606\n_cell_angle_alpha 57.29251827000001\n_cell_angle_beta 57.29251842000001\n_cell_angle_gamma 57.2925149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7739822300000001 0.77398223 0.77398023 1.0000\n Na Na2 1.0 0.4900793300000002 0.49007933 0.49007933 1.0000\n Na Na3 1.0 0.2723737200000001 0.27237372 0.27237472 1.0000\n Mo Mo1 1.0 0.9997767500000002 0.9997767499999998 0.99977675 1.0000\n O O1 1.0 0.31132043 0.74534402 0.09397635 1.0000\n O O2 1.0 0.09397634999999997 0.31132043 0.7453430200000001 1.0000\n O O3 1.0 0.7453430199999999 0.09397634999999997 0.3113214300000001 1.0000\n F F1 1.0 0.64021018 0.1759301399999999 0.8712078400000002 1.0000\n F F2 1.0 0.17593013999999987 0.87120784 0.6402091800000002 1.0000\n F F3 1.0 0.87120684 0.64020918 0.17593114000000007 1.0000\n Ne Ne1 1.0 0.19907659920000004 0.7274876511999998 0.5519289096000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4b9b960-d876-4317-81b9-87f9f7e43152", "mp_id": "mp-2231666", "action_prompt": "Insert a No atom in the line between atoms at indices 17 and 16, and the inserted atom must be 0.50 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiMnV4O12\n_chemical_formula_sum \"Mg1 Ti1 Mn1 V4 O12\"\n_cell_length_a 7.20376509\n_cell_length_b 7.20367883\n_cell_length_c 5.62995181\n_cell_angle_alpha 79.42523223\n_cell_angle_beta 100.57141359\n_cell_angle_gamma 99.07126477999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5669860299999999 0.5669322 0.24986368 1.0000\n Ti Ti1 1.0 0.90116568 0.90113971 0.25001602 1.0000\n Mn Mn1 1.0 0.09050800000000003 0.09050165999999998 0.74999869 1.0000\n V V1 1.0 0.21154274 0.62903842 0.66497404 1.0000\n V V2 1.0 0.37045462999999995 0.86682469 0.12478484999999999 1.0000\n V V3 1.0 0.62904102 0.21159990999999997 0.83504125 1.0000\n V V4 1.0 0.86683932 0.37044651 0.37525547000000004 1.0000\n O O1 1.0 0.06758156999999998 0.80934155 0.6012556 1.0000\n O O2 1.0 0.07511431000000002 0.40385489000000013 0.67727964 1.0000\n O O3 1.0 0.13201582 0.95228962 0.10934682 1.0000\n O O4 1.0 0.34535832 0.65005085 0.43300533 1.0000\n O O5 1.0 0.40388835999999995 0.07512361999999999 0.8227422300000001 1.0000\n O O6 1.0 0.35728882000000006 0.6462126300000001 0.9573704400000002 1.0000\n O O7 1.0 0.65000805 0.34539368 0.06704257 1.0000\n O O8 1.0 0.63321625 0.86511426 0.25984954 1.0000\n O O9 1.0 0.64622768 0.35735985 0.54264616 1.0000\n O O10 1.0 0.80935298 0.06766109 0.89877476 1.0000\n O O11 1.0 0.86522826 0.63319984 0.24008706999999999 1.0000\n O O12 1.0 0.95225514 0.13199002 0.39066782 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiMnV4O12No\n_chemical_formula_sum \"Mg1 Ti1 Mn1 V4 O12 No1\"\n_cell_length_a 7.20376509\n_cell_length_b 7.20367883\n_cell_length_c 5.62995181\n_cell_angle_alpha 79.42523223\n_cell_angle_beta 100.57141359\n_cell_angle_gamma 99.07126477999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5669860299999999 0.5669322 0.24986368 1.0000\n Ti Ti1 1.0 0.90116568 0.90113971 0.25001602 1.0000\n Mn Mn1 1.0 0.09050800000000003 0.09050165999999998 0.74999869 1.0000\n V V1 1.0 0.21154274 0.62903842 0.66497404 1.0000\n V V2 1.0 0.37045462999999995 0.86682469 0.12478484999999999 1.0000\n V V3 1.0 0.62904102 0.21159990999999997 0.83504125 1.0000\n V V4 1.0 0.86683932 0.37044651 0.37525547000000004 1.0000\n O O1 1.0 0.06758156999999998 0.80934155 0.6012556 1.0000\n O O2 1.0 0.07511431000000002 0.40385489000000013 0.67727964 1.0000\n O O3 1.0 0.13201582 0.95228962 0.10934682 1.0000\n O O4 1.0 0.34535832 0.65005085 0.43300533 1.0000\n O O5 1.0 0.40388835999999995 0.07512361999999999 0.8227422300000001 1.0000\n O O6 1.0 0.35728882000000006 0.6462126300000001 0.9573704400000002 1.0000\n O O7 1.0 0.65000805 0.34539368 0.06704257 1.0000\n O O8 1.0 0.63321625 0.86511426 0.25984954 1.0000\n O O9 1.0 0.64622768 0.35735985 0.54264616 1.0000\n O O10 1.0 0.80935298 0.06766109 0.89877476 1.0000\n O O11 1.0 0.86522826 0.63319984 0.24008706999999999 1.0000\n O O12 1.0 0.95225514 0.13199002 0.39066782 1.0000\n No No1 1.0 0.8595848567200002 0.5760804262499999 0.30661452669 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f7d970f-b942-41b6-8314-56ae75a17c07", "mp_id": "mp-1191291", "action_prompt": "Insert a Cu atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.40 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4S2Br8N4O6\n_chemical_formula_sum \"Hg4 S2 Br8 N4 O6\"\n_cell_length_a 7.289171\n_cell_length_b 10.390601\n_cell_length_c 11.31073655\n_cell_angle_alpha 83.38940245\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.25 0.577778 0.4921030000000001 1.0000\n Hg Hg2 1.0 0.75 0.422222 0.507897 1.0000\n Hg Hg3 1.0 0.25 0.159071 0.520604 1.0000\n Hg Hg4 1.0 0.75 0.840929 0.47939600000000004 1.0000\n S S1 1.0 0.25 0.707349 0.08090300000000002 1.0000\n S S2 1.0 0.75 0.29265099999999994 0.9190970000000002 1.0000\n Br Br1 1.0 0.25 0.410615 0.664458 1.0000\n Br Br2 1.0 0.75 0.589385 0.335542 1.0000\n Br Br3 1.0 0.25 0.32203599999999993 0.34193 1.0000\n Br Br4 1.0 0.75 0.677964 0.65807 1.0000\n Br Br5 1.0 0.25 0.778718 0.35544 1.0000\n Br Br6 1.0 0.75 0.221282 0.64456 1.0000\n Br Br7 1.0 0.25 0.980814 0.681281 1.0000\n Br Br8 1.0 0.75 0.019186 0.318719 1.0000\n N N1 1.0 0.25 0.6340009999999999 0.8319220000000002 1.0000\n N N2 1.0 0.75 0.365999 0.168078 1.0000\n N N3 1.0 0.25 0.149965 0.056535 1.0000\n N N4 1.0 0.75 0.850035 0.943465 1.0000\n O O1 1.0 0.07926599999999998 0.637776 0.096796 1.0000\n O O2 1.0 0.579266 0.36222399999999993 0.9032040000000001 1.0000\n O O3 1.0 0.920734 0.36222399999999993 0.9032040000000001 1.0000\n O O4 1.0 0.4207339999999999 0.637776 0.096796 1.0000\n O O5 1.0 0.25 0.844971 0.0461 1.0000\n O O6 1.0 0.75 0.15502899999999997 0.9539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4S2Br8N4O6Cu\n_chemical_formula_sum \"Hg4 S2 Br8 N4 O6 Cu1\"\n_cell_length_a 7.289171\n_cell_length_b 10.390601\n_cell_length_c 11.31073655\n_cell_angle_alpha 83.38940245\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.25 0.577778 0.4921030000000001 1.0000\n Hg Hg2 1.0 0.75 0.422222 0.507897 1.0000\n Hg Hg3 1.0 0.25 0.159071 0.520604 1.0000\n Hg Hg4 1.0 0.75 0.840929 0.47939600000000004 1.0000\n S S1 1.0 0.25 0.707349 0.08090300000000002 1.0000\n S S2 1.0 0.75 0.29265099999999994 0.9190970000000002 1.0000\n Br Br1 1.0 0.25 0.410615 0.664458 1.0000\n Br Br2 1.0 0.75 0.589385 0.335542 1.0000\n Br Br3 1.0 0.25 0.32203599999999993 0.34193 1.0000\n Br Br4 1.0 0.75 0.677964 0.65807 1.0000\n Br Br5 1.0 0.25 0.778718 0.35544 1.0000\n Br Br6 1.0 0.75 0.221282 0.64456 1.0000\n Br Br7 1.0 0.25 0.980814 0.681281 1.0000\n Br Br8 1.0 0.75 0.019186 0.318719 1.0000\n N N1 1.0 0.25 0.6340009999999999 0.8319220000000002 1.0000\n N N2 1.0 0.75 0.365999 0.168078 1.0000\n N N3 1.0 0.25 0.149965 0.056535 1.0000\n N N4 1.0 0.75 0.850035 0.943465 1.0000\n O O1 1.0 0.07926599999999998 0.637776 0.096796 1.0000\n O O2 1.0 0.579266 0.36222399999999993 0.9032040000000001 1.0000\n O O3 1.0 0.920734 0.36222399999999993 0.9032040000000001 1.0000\n O O4 1.0 0.4207339999999999 0.637776 0.096796 1.0000\n O O5 1.0 0.25 0.844971 0.0461 1.0000\n O O6 1.0 0.75 0.15502899999999997 0.9539 1.0000\n Cu Cu1 1.0 0.411 0.69788703 0.266750774 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2feec5f-5214-4359-bb24-b223cdc98e62", "mp_id": "mp-1022967", "action_prompt": "Insert a Ir atom in the line between atoms at indices 10 and 2, and the inserted atom must be 0.53 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Mg12Fe2\n_chemical_formula_sum \"Y2 Mg12 Fe2\"\n_cell_length_a 5.012848\n_cell_length_b 5.929416\n_cell_length_c 11.597164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.0 0.178793 1.0000\n Y Y2 1.0 0.49999999999999994 0.49999999999999983 0.678793 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.24797299999999997 0.428292 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.7520269999999998 0.428292 1.0000\n Mg Mg3 1.0 0.0 0.737988 0.08151 1.0000\n Mg Mg4 1.0 0.0 0.262012 0.08151 1.0000\n Mg Mg5 1.0 0.0 0.0 0.338499 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999983 0.3042 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.747973 0.928292 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.252027 0.928292 1.0000\n Mg Mg9 1.0 0.0 0.237988 0.58151 1.0000\n Mg Mg10 1.0 0.0 0.7620119999999999 0.58151 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999983 0.838499 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8042 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999983 0.158898 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.0 0.658898 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Mg12Fe2Ir\n_chemical_formula_sum \"Y2 Mg12 Fe2 Ir1\"\n_cell_length_a 5.012848\n_cell_length_b 5.929416\n_cell_length_c 11.597164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.0 0.178793 1.0000\n Y Y2 1.0 0.49999999999999994 0.49999999999999983 0.678793 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.24797299999999997 0.428292 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.7520269999999998 0.428292 1.0000\n Mg Mg3 1.0 0.0 0.737988 0.08151 1.0000\n Mg Mg4 1.0 0.0 0.262012 0.08151 1.0000\n Mg Mg5 1.0 0.0 0.0 0.338499 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999983 0.3042 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.747973 0.928292 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.252027 0.928292 1.0000\n Mg Mg9 1.0 0.0 0.237988 0.58151 1.0000\n Mg Mg10 1.0 0.0 0.7620119999999999 0.58151 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999983 0.838499 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8042 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999983 0.158898 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.0 0.658898 1.0000\n Ir Ir1 1.0 0.08549999999999999 0.23969543499999998 0.5553097220000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59dceb6a-a544-4825-9b18-71d1f66eefd5", "mp_id": "mp-758700", "action_prompt": "Insert a Co atom in the line between atoms at indices 35 and 39, and the inserted atom must be 0.68 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn12O24\n_chemical_formula_sum \"Li6 Mn12 O24\"\n_cell_length_a 6.634875\n_cell_length_b 6.647734319999999\n_cell_length_c 11.002615149999999\n_cell_angle_alpha 94.0771806\n_cell_angle_beta 105.88685995\n_cell_angle_gamma 98.53524598000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.490009 0.989317 0.134156 1.0000\n Li Li2 1.0 0.366943 0.876393 0.360381 1.0000\n Li Li3 1.0 0.21976199999999996 0.719444 0.8647649999999999 1.0000\n Li Li4 1.0 0.013427000000000012 0.522648 0.366156 1.0000\n Li Li5 1.0 0.8612369999999999 0.367519 0.8795539999999997 1.0000\n Li Li6 1.0 0.6283419999999998 0.115879 0.62601 1.0000\n Mn Mn1 1.0 0.9144590000000001 0.920205 0.25446 1.0000\n Mn Mn2 1.0 0.8455530000000001 0.822122 0.503618 1.0000\n Mn Mn3 1.0 0.6697980000000001 0.663163 0.0018259999999999997 1.0000\n Mn Mn4 1.0 0.7463249999999999 0.75144 0.7505659999999998 1.0000\n Mn Mn5 1.0 0.575256 0.58515 0.24764799999999998 1.0000\n Mn Mn6 1.0 0.517477 0.488075 0.503289 1.0000\n Mn Mn7 1.0 0.32393000000000005 0.33615699999999993 0.992454 1.0000\n Mn Mn8 1.0 0.4159139999999999 0.42090199999999994 0.7495419999999998 1.0000\n Mn Mn9 1.0 0.238037 0.262512 0.24686599999999997 1.0000\n Mn Mn10 1.0 0.176018 0.163607 0.506259 1.0000\n Mn Mn11 1.0 0.9925529999999999 0.0026899999999999793 0.9997879999999998 1.0000\n Mn Mn12 1.0 0.08566299999999995 0.07859099999999997 0.7498839999999998 1.0000\n O O1 1.0 0.171126 0.969659 0.199216 1.0000\n O O2 1.0 0.759594 0.953465 0.08111199999999999 1.0000\n O O3 1.0 0.08027799999999997 0.874856 0.42599699999999996 1.0000\n O O4 1.0 0.6519370000000002 0.8836019999999999 0.302272 1.0000\n O O5 1.0 0.01180000000000002 0.791605 0.707133 1.0000\n O O6 1.0 0.6039789999999999 0.784613 0.574696 1.0000\n O O7 1.0 0.406551 0.625626 0.044915 1.0000\n O O8 1.0 0.48828199999999994 0.705487 0.8016159999999998 1.0000\n O O9 1.0 0.839297 0.632929 0.202572 1.0000\n O O10 1.0 0.330359 0.547952 0.31567 1.0000\n O O11 1.0 0.9042299999999999 0.713494 0.9244159999999999 1.0000\n O O12 1.0 0.758325 0.540612 0.4365659999999999 1.0000\n O O13 1.0 0.26809299999999997 0.44814599999999993 0.5714529999999999 1.0000\n O O14 1.0 0.067634 0.293904 0.041585 1.0000\n O O15 1.0 0.6769480000000001 0.454638 0.706548 1.0000\n O O16 1.0 0.168535 0.37461199999999995 0.817115 1.0000\n O O17 1.0 0.468913 0.29145799999999994 0.16287299999999996 1.0000\n O O18 1.0 0.018416999999999968 0.215243 0.33566799999999997 1.0000\n O O19 1.0 0.5704739999999999 0.37698499999999996 0.9218439999999998 1.0000\n O O20 1.0 0.4296 0.18879399999999996 0.45653199999999994 1.0000\n O O21 1.0 0.33189899999999994 0.12853199999999998 0.6829519999999999 1.0000\n O O22 1.0 0.933303 0.11120699999999999 0.5776159999999999 1.0000\n O O23 1.0 0.23797899999999983 0.04150099999999993 0.9275099999999997 1.0000\n O O24 1.0 0.824692 0.047083999999999994 0.796043 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn12O24Co\n_chemical_formula_sum \"Li6 Mn12 O24 Co1\"\n_cell_length_a 6.634875\n_cell_length_b 6.647734319999999\n_cell_length_c 11.002615149999999\n_cell_angle_alpha 94.0771806\n_cell_angle_beta 105.88685995\n_cell_angle_gamma 98.53524598000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.490009 0.989317 0.134156 1.0000\n Li Li2 1.0 0.366943 0.876393 0.360381 1.0000\n Li Li3 1.0 0.21976199999999996 0.719444 0.8647649999999999 1.0000\n Li Li4 1.0 0.013427000000000012 0.522648 0.366156 1.0000\n Li Li5 1.0 0.8612369999999999 0.367519 0.8795539999999997 1.0000\n Li Li6 1.0 0.6283419999999998 0.115879 0.62601 1.0000\n Mn Mn1 1.0 0.9144590000000001 0.920205 0.25446 1.0000\n Mn Mn2 1.0 0.8455530000000001 0.822122 0.503618 1.0000\n Mn Mn3 1.0 0.6697980000000001 0.663163 0.0018259999999999997 1.0000\n Mn Mn4 1.0 0.7463249999999999 0.75144 0.7505659999999998 1.0000\n Mn Mn5 1.0 0.575256 0.58515 0.24764799999999998 1.0000\n Mn Mn6 1.0 0.517477 0.488075 0.503289 1.0000\n Mn Mn7 1.0 0.32393000000000005 0.33615699999999993 0.992454 1.0000\n Mn Mn8 1.0 0.4159139999999999 0.42090199999999994 0.7495419999999998 1.0000\n Mn Mn9 1.0 0.238037 0.262512 0.24686599999999997 1.0000\n Mn Mn10 1.0 0.176018 0.163607 0.506259 1.0000\n Mn Mn11 1.0 0.9925529999999999 0.0026899999999999793 0.9997879999999998 1.0000\n Mn Mn12 1.0 0.08566299999999995 0.07859099999999997 0.7498839999999998 1.0000\n O O1 1.0 0.171126 0.969659 0.199216 1.0000\n O O2 1.0 0.759594 0.953465 0.08111199999999999 1.0000\n O O3 1.0 0.08027799999999997 0.874856 0.42599699999999996 1.0000\n O O4 1.0 0.6519370000000002 0.8836019999999999 0.302272 1.0000\n O O5 1.0 0.01180000000000002 0.791605 0.707133 1.0000\n O O6 1.0 0.6039789999999999 0.784613 0.574696 1.0000\n O O7 1.0 0.406551 0.625626 0.044915 1.0000\n O O8 1.0 0.48828199999999994 0.705487 0.8016159999999998 1.0000\n O O9 1.0 0.839297 0.632929 0.202572 1.0000\n O O10 1.0 0.330359 0.547952 0.31567 1.0000\n O O11 1.0 0.9042299999999999 0.713494 0.9244159999999999 1.0000\n O O12 1.0 0.758325 0.540612 0.4365659999999999 1.0000\n O O13 1.0 0.26809299999999997 0.44814599999999993 0.5714529999999999 1.0000\n O O14 1.0 0.067634 0.293904 0.041585 1.0000\n O O15 1.0 0.6769480000000001 0.454638 0.706548 1.0000\n O O16 1.0 0.168535 0.37461199999999995 0.817115 1.0000\n O O17 1.0 0.468913 0.29145799999999994 0.16287299999999996 1.0000\n O O18 1.0 0.018416999999999968 0.215243 0.33566799999999997 1.0000\n O O19 1.0 0.5704739999999999 0.37698499999999996 0.9218439999999998 1.0000\n O O20 1.0 0.4296 0.18879399999999996 0.45653199999999994 1.0000\n O O21 1.0 0.33189899999999994 0.12853199999999998 0.6829519999999999 1.0000\n O O22 1.0 0.933303 0.11120699999999999 0.5776159999999999 1.0000\n O O23 1.0 0.23797899999999983 0.04150099999999993 0.9275099999999997 1.0000\n O O24 1.0 0.824692 0.047083999999999994 0.796043 1.0000\n Co Co1 1.0 0.12088423199999995 0.20359096799999998 0.36276617599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41a7ff05-4379-4d33-947c-5afbc846ff20", "mp_id": "mp-1573889", "action_prompt": "Insert a Pd atom in the line between atoms at indices 7 and 20, and the inserted atom must be 2.19 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Fe4O12\n_chemical_formula_sum \"Na8 Fe4 O12\"\n_cell_length_a 5.39118514\n_cell_length_b 10.9576286\n_cell_length_c 5.39117953\n_cell_angle_alpha 94.87793644999999\n_cell_angle_beta 60.00086546000001\n_cell_angle_gamma 85.12197187999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5045139999999998 0.9999370000000001 0.991616 1.0000\n Na Na2 1.0 0.9916169999999999 0.500064 0.504514 1.0000\n Na Na3 1.0 0.086856 0.24999900000000003 0.086856 1.0000\n Na Na4 1.0 0.9133949999999998 0.7499999999999999 0.9133950000000001 1.0000\n Na Na5 1.0 0.6840939999999999 0.499685 0.158075 1.0000\n Na Na6 1.0 0.15807399999999994 0.0003149999999999992 0.684096 1.0000\n Na Na7 1.0 0.8395189999999998 0.999883 0.3203750000000001 1.0000\n Na Na8 1.0 0.32037 0.500117 0.839518 1.0000\n Fe Fe1 1.0 0.753251 0.250002 0.753257 1.0000\n Fe Fe2 1.0 0.5796430000000001 0.749999 0.579638 1.0000\n Fe Fe3 1.0 0.24704 0.7499999999999999 0.247039 1.0000\n Fe Fe4 1.0 0.41989799999999994 0.25 0.419896 1.0000\n O O1 1.0 0.7521999999999999 0.14812900000000007 0.037610000000000005 1.0000\n O O2 1.0 0.9344539999999998 0.64764 0.26111 1.0000\n O O3 1.0 0.03760999999999999 0.35187 0.7522 1.0000\n O O4 1.0 0.26111000000000006 0.8523599999999999 0.934454 1.0000\n O O5 1.0 0.509038 0.851253 0.33427 1.0000\n O O6 1.0 0.33427099999999993 0.648747 0.509036 1.0000\n O O7 1.0 0.683473 0.349841 0.506915 1.0000\n O O8 1.0 0.506915 0.150158 0.683472 1.0000\n O O9 1.0 0.4380310000000001 0.351066 0.104697 1.0000\n O O10 1.0 0.862215 0.849286 0.577717 1.0000\n O O11 1.0 0.104697 0.148934 0.43803 1.0000\n O O12 1.0 0.577716 0.650714 0.862216 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Fe4O12Pd\n_chemical_formula_sum \"Na8 Fe4 O12 Pd1\"\n_cell_length_a 5.39118514\n_cell_length_b 10.9576286\n_cell_length_c 5.39117953\n_cell_angle_alpha 94.87793644999999\n_cell_angle_beta 60.00086546000001\n_cell_angle_gamma 85.12197187999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5045139999999998 0.9999370000000001 0.991616 1.0000\n Na Na2 1.0 0.9916169999999999 0.500064 0.504514 1.0000\n Na Na3 1.0 0.086856 0.24999900000000003 0.086856 1.0000\n Na Na4 1.0 0.9133949999999998 0.7499999999999999 0.9133950000000001 1.0000\n Na Na5 1.0 0.6840939999999999 0.499685 0.158075 1.0000\n Na Na6 1.0 0.15807399999999994 0.0003149999999999992 0.684096 1.0000\n Na Na7 1.0 0.8395189999999998 0.999883 0.3203750000000001 1.0000\n Na Na8 1.0 0.32037 0.500117 0.839518 1.0000\n Fe Fe1 1.0 0.753251 0.250002 0.753257 1.0000\n Fe Fe2 1.0 0.5796430000000001 0.749999 0.579638 1.0000\n Fe Fe3 1.0 0.24704 0.7499999999999999 0.247039 1.0000\n Fe Fe4 1.0 0.41989799999999994 0.25 0.419896 1.0000\n O O1 1.0 0.7521999999999999 0.14812900000000007 0.037610000000000005 1.0000\n O O2 1.0 0.9344539999999998 0.64764 0.26111 1.0000\n O O3 1.0 0.03760999999999999 0.35187 0.7522 1.0000\n O O4 1.0 0.26111000000000006 0.8523599999999999 0.934454 1.0000\n O O5 1.0 0.509038 0.851253 0.33427 1.0000\n O O6 1.0 0.33427099999999993 0.648747 0.509036 1.0000\n O O7 1.0 0.683473 0.349841 0.506915 1.0000\n O O8 1.0 0.506915 0.150158 0.683472 1.0000\n O O9 1.0 0.4380310000000001 0.351066 0.104697 1.0000\n O O10 1.0 0.862215 0.849286 0.577717 1.0000\n O O11 1.0 0.104697 0.148934 0.43803 1.0000\n O O12 1.0 0.577716 0.650714 0.862216 1.0000\n Pd Pd1 1.0 0.386966126 0.41575413400000005 0.42360931400000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6224d92-21e4-489b-9d1f-6aad5764773b", "mp_id": "mp-540538", "action_prompt": "Insert a N atom in the line between atoms at indices 2 and 3, and the inserted atom must be 4.60 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga12Fe9\n_chemical_formula_sum \"Ga12 Fe9\"\n_cell_length_a 6.32560105\n_cell_length_b 6.32560105\n_cell_length_c 7.84111013\n_cell_angle_alpha 77.2366533\n_cell_angle_beta 77.2366533\n_cell_angle_gamma 74.59180508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.27003600000000005 0.27003600000000005 0.9168109999999997 1.0000\n Ga Ga2 1.0 0.729964 0.729964 0.083189 1.0000\n Ga Ga3 1.0 0.041277000000000105 0.04127699999999998 0.653098 1.0000\n Ga Ga4 1.0 0.958723 0.958723 0.346902 1.0000\n Ga Ga5 1.0 0.40433600000000014 0.810783 0.848764 1.0000\n Ga Ga6 1.0 0.8107830000000001 0.404336 0.848764 1.0000\n Ga Ga7 1.0 0.595664 0.18921699999999997 0.151236 1.0000\n Ga Ga8 1.0 0.18921700000000002 0.595664 0.151236 1.0000\n Ga Ga9 1.0 0.16617099999999996 0.538434 0.550628 1.0000\n Ga Ga10 1.0 0.538434 0.16617099999999999 0.550628 1.0000\n Ga Ga11 1.0 0.8338290000000004 0.4615659999999999 0.449372 1.0000\n Ga Ga12 1.0 0.46156600000000003 0.833829 0.449372 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.4945720000000001 0.49457200000000007 0.6894129999999997 1.0000\n Fe Fe3 1.0 0.505428 0.5054280000000001 0.31058699999999984 1.0000\n Fe Fe4 1.0 0.22370900000000007 0.22370900000000005 0.3594339999999998 1.0000\n Fe Fe5 1.0 0.7762909999999997 0.776291 0.640566 1.0000\n Fe Fe6 1.0 0.934032 0.33758999999999995 0.151812 1.0000\n Fe Fe7 1.0 0.3375900000000001 0.934032 0.151812 1.0000\n Fe Fe8 1.0 0.065968 0.6624100000000003 0.8481879999999997 1.0000\n Fe Fe9 1.0 0.6624100000000003 0.06596800000000007 0.8481879999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga12Fe9N\n_chemical_formula_sum \"Ga12 Fe9 N1\"\n_cell_length_a 6.32560105\n_cell_length_b 6.32560105\n_cell_length_c 7.84111013\n_cell_angle_alpha 77.2366533\n_cell_angle_beta 77.2366533\n_cell_angle_gamma 74.59180508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.27003600000000005 0.27003600000000005 0.9168109999999997 1.0000\n Ga Ga2 1.0 0.729964 0.729964 0.083189 1.0000\n Ga Ga3 1.0 0.041277000000000105 0.04127699999999998 0.653098 1.0000\n Ga Ga4 1.0 0.958723 0.958723 0.346902 1.0000\n Ga Ga5 1.0 0.40433600000000014 0.810783 0.848764 1.0000\n Ga Ga6 1.0 0.8107830000000001 0.404336 0.848764 1.0000\n Ga Ga7 1.0 0.595664 0.18921699999999997 0.151236 1.0000\n Ga Ga8 1.0 0.18921700000000002 0.595664 0.151236 1.0000\n Ga Ga9 1.0 0.16617099999999996 0.538434 0.550628 1.0000\n Ga Ga10 1.0 0.538434 0.16617099999999999 0.550628 1.0000\n Ga Ga11 1.0 0.8338290000000004 0.4615659999999999 0.449372 1.0000\n Ga Ga12 1.0 0.46156600000000003 0.833829 0.449372 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.4945720000000001 0.49457200000000007 0.6894129999999997 1.0000\n Fe Fe3 1.0 0.505428 0.5054280000000001 0.31058699999999984 1.0000\n Fe Fe4 1.0 0.22370900000000007 0.22370900000000005 0.3594339999999998 1.0000\n Fe Fe5 1.0 0.7762909999999997 0.776291 0.640566 1.0000\n Fe Fe6 1.0 0.934032 0.33758999999999995 0.151812 1.0000\n Fe Fe7 1.0 0.3375900000000001 0.934032 0.151812 1.0000\n Fe Fe8 1.0 0.065968 0.6624100000000003 0.8481879999999997 1.0000\n Fe Fe9 1.0 0.6624100000000003 0.06596800000000007 0.8481879999999997 1.0000\n N N1 1.0 0.516514028 0.516514028 0.49448847199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3bdd9944-bbfa-424a-b98a-41e25d2481cb", "mp_id": "mp-1228452", "action_prompt": "Insert a Db atom in the line between atoms at indices 26 and 23, and the inserted atom must be 4.38 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18Db\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18 Db1\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n Db Db1 1.0 0.8271659470000002 0.6543328939999998 0.6522854880000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b64df765-04d8-4ef4-9695-96683e47f4be", "mp_id": "mp-1199527", "action_prompt": "Insert a Ti atom in the line between atoms at indices 4 and 3, and the inserted atom must be 5.89 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4C4N4O24\n_chemical_formula_sum \"Pb4 C4 N4 O24\"\n_cell_length_a 8.083615\n_cell_length_b 6.208673\n_cell_length_c 10.264594690000001\n_cell_angle_alpha 75.50864962\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.421076 0.5058019999999999 0.731396 1.0000\n Pb Pb2 1.0 0.921076 0.994198 0.268604 1.0000\n Pb Pb3 1.0 0.578924 0.494198 0.268604 1.0000\n Pb Pb4 1.0 0.078924 0.005801999999999999 0.731396 1.0000\n C C1 1.0 0.548974 0.93296 0.455967 1.0000\n C C2 1.0 0.048974000000000004 0.56704 0.544033 1.0000\n C C3 1.0 0.45102600000000015 0.06704 0.544033 1.0000\n C C4 1.0 0.9510260000000004 0.43296 0.455967 1.0000\n N N1 1.0 0.704175 0.801088 0.83123 1.0000\n N N2 1.0 0.20417500000000008 0.698912 0.16877 1.0000\n N N3 1.0 0.29582500000000017 0.19891200000000003 0.16877 1.0000\n N N4 1.0 0.795825 0.30108799999999997 0.83123 1.0000\n O O1 1.0 0.140578 0.44671 0.633772 1.0000\n O O2 1.0 0.640578 0.05328999999999999 0.366228 1.0000\n O O3 1.0 0.8594220000000004 0.5532899999999998 0.366228 1.0000\n O O4 1.0 0.3594220000000002 0.94671 0.633772 1.0000\n O O5 1.0 0.528027 0.72668 0.479885 1.0000\n O O6 1.0 0.02802700000000001 0.77332 0.520115 1.0000\n O O7 1.0 0.471973 0.27332 0.520115 1.0000\n O O8 1.0 0.9719730000000003 0.22668 0.479885 1.0000\n O O9 1.0 0.741096 0.793476 0.712628 1.0000\n O O10 1.0 0.2410960000000001 0.7065239999999999 0.287372 1.0000\n O O11 1.0 0.258904 0.206524 0.287372 1.0000\n O O12 1.0 0.758904 0.293476 0.712628 1.0000\n O O13 1.0 0.5571630000000003 0.764977 0.8738630000000001 1.0000\n O O14 1.0 0.05716300000000002 0.735023 0.126137 1.0000\n O O15 1.0 0.44283700000000015 0.23502299999999998 0.126137 1.0000\n O O16 1.0 0.942837 0.26497699999999996 0.8738630000000001 1.0000\n O O17 1.0 0.684873 0.343057 0.908335 1.0000\n O O18 1.0 0.184873 0.156943 0.091665 1.0000\n O O19 1.0 0.315127 0.656943 0.091665 1.0000\n O O20 1.0 0.8151270000000004 0.843057 0.908335 1.0000\n O O21 1.0 0.310287 0.135373 0.833417 1.0000\n O O22 1.0 0.810287 0.364627 0.166583 1.0000\n O O23 1.0 0.6897130000000001 0.864627 0.166583 1.0000\n O O24 1.0 0.189713 0.635373 0.833417 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4C4N4O24Ti\n_chemical_formula_sum \"Pb4 C4 N4 O24 Ti1\"\n_cell_length_a 8.083615\n_cell_length_b 6.208673\n_cell_length_c 10.264594690000001\n_cell_angle_alpha 75.50864962\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.421076 0.5058019999999999 0.731396 1.0000\n Pb Pb2 1.0 0.921076 0.994198 0.268604 1.0000\n Pb Pb3 1.0 0.578924 0.494198 0.268604 1.0000\n Pb Pb4 1.0 0.078924 0.005801999999999999 0.731396 1.0000\n C C1 1.0 0.548974 0.93296 0.455967 1.0000\n C C2 1.0 0.048974000000000004 0.56704 0.544033 1.0000\n C C3 1.0 0.45102600000000015 0.06704 0.544033 1.0000\n C C4 1.0 0.9510260000000004 0.43296 0.455967 1.0000\n N N1 1.0 0.704175 0.801088 0.83123 1.0000\n N N2 1.0 0.20417500000000008 0.698912 0.16877 1.0000\n N N3 1.0 0.29582500000000017 0.19891200000000003 0.16877 1.0000\n N N4 1.0 0.795825 0.30108799999999997 0.83123 1.0000\n O O1 1.0 0.140578 0.44671 0.633772 1.0000\n O O2 1.0 0.640578 0.05328999999999999 0.366228 1.0000\n O O3 1.0 0.8594220000000004 0.5532899999999998 0.366228 1.0000\n O O4 1.0 0.3594220000000002 0.94671 0.633772 1.0000\n O O5 1.0 0.528027 0.72668 0.479885 1.0000\n O O6 1.0 0.02802700000000001 0.77332 0.520115 1.0000\n O O7 1.0 0.471973 0.27332 0.520115 1.0000\n O O8 1.0 0.9719730000000003 0.22668 0.479885 1.0000\n O O9 1.0 0.741096 0.793476 0.712628 1.0000\n O O10 1.0 0.2410960000000001 0.7065239999999999 0.287372 1.0000\n O O11 1.0 0.258904 0.206524 0.287372 1.0000\n O O12 1.0 0.758904 0.293476 0.712628 1.0000\n O O13 1.0 0.5571630000000003 0.764977 0.8738630000000001 1.0000\n O O14 1.0 0.05716300000000002 0.735023 0.126137 1.0000\n O O15 1.0 0.44283700000000015 0.23502299999999998 0.126137 1.0000\n O O16 1.0 0.942837 0.26497699999999996 0.8738630000000001 1.0000\n O O17 1.0 0.684873 0.343057 0.908335 1.0000\n O O18 1.0 0.184873 0.156943 0.091665 1.0000\n O O19 1.0 0.315127 0.656943 0.091665 1.0000\n O O20 1.0 0.8151270000000004 0.843057 0.908335 1.0000\n O O21 1.0 0.310287 0.135373 0.833417 1.0000\n O O22 1.0 0.810287 0.364627 0.166583 1.0000\n O O23 1.0 0.6897130000000001 0.864627 0.166583 1.0000\n O O24 1.0 0.189713 0.635373 0.833417 1.0000\n Ti Ti1 1.0 0.1466112 0.139312752 0.6917342240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e63d162-d714-4eb2-9e87-b522bbb1f02e", "mp_id": "mp-1245440", "action_prompt": "Insert a Ra atom in the line between atoms at indices 16 and 0, and the inserted atom must be 1.50 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8Ga4N12\n_chemical_formula_sum \"Zr8 Ga4 N12\"\n_cell_length_a 6.17836567\n_cell_length_b 10.67217817\n_cell_length_c 10.34272488\n_cell_angle_alpha 89.99999736\n_cell_angle_beta 96.26513422\n_cell_angle_gamma 149.73154969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.523277 0.142902 0.796279 1.0000\n Zr Zr2 1.0 0.47672299999999995 0.619626 0.703721 1.0000\n Zr Zr3 1.0 0.4767229999999999 0.857098 0.203721 1.0000\n Zr Zr4 1.0 0.523277 0.380374 0.296279 1.0000\n Zr Zr5 1.0 0.7980870000000001 0.02325000000000005 0.561167 1.0000\n Zr Zr6 1.0 0.20191299999999987 0.22516299999999997 0.938833 1.0000\n Zr Zr7 1.0 0.20191299999999926 0.97675 0.438833 1.0000\n Zr Zr8 1.0 0.798087 0.774837 0.061167000000000006 1.0000\n Ga Ga1 1.0 0.9205959999999999 0.5654189999999999 0.617656 1.0000\n Ga Ga2 1.0 0.07940400000000002 0.644824 0.882344 1.0000\n Ga Ga3 1.0 0.07940400000000002 0.434581 0.382344 1.0000\n Ga Ga4 1.0 0.9205959999999999 0.35517599999999994 0.11765600000000001 1.0000\n N N1 1.0 0.0 0.75062 0.75 1.0000\n N N2 1.0 0.0 0.24938 0.25 1.0000\n N N3 1.0 0.7755699999999999 0.212105 0.607071 1.0000\n N N4 1.0 0.2244300000000002 0.436535 0.8929290000000001 1.0000\n N N5 1.0 0.22443 0.787895 0.392929 1.0000\n N N6 1.0 0.7755699999999999 0.5634649999999999 0.10707099999999999 1.0000\n N N7 1.0 0.373124 0.09742399999999998 0.994669 1.0000\n N N8 1.0 0.626876 0.7243 0.505331 1.0000\n N N9 1.0 0.6268759999999995 0.902576 0.005331 1.0000\n N N10 1.0 0.373124 0.2757 0.4946690000000001 1.0000\n N N11 1.0 3.593905197343739e-17 0.028500999999999967 0.75 1.0000\n N N12 1.0 0.9999999999999997 0.9714989999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8Ga4N12Ra\n_chemical_formula_sum \"Zr8 Ga4 N12 Ra1\"\n_cell_length_a 6.17836567\n_cell_length_b 10.67217817\n_cell_length_c 10.34272488\n_cell_angle_alpha 89.99999736\n_cell_angle_beta 96.26513422\n_cell_angle_gamma 149.73154969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.523277 0.142902 0.796279 1.0000\n Zr Zr2 1.0 0.47672299999999995 0.619626 0.703721 1.0000\n Zr Zr3 1.0 0.4767229999999999 0.857098 0.203721 1.0000\n Zr Zr4 1.0 0.523277 0.380374 0.296279 1.0000\n Zr Zr5 1.0 0.7980870000000001 0.02325000000000005 0.561167 1.0000\n Zr Zr6 1.0 0.20191299999999987 0.22516299999999997 0.938833 1.0000\n Zr Zr7 1.0 0.20191299999999926 0.97675 0.438833 1.0000\n Zr Zr8 1.0 0.798087 0.774837 0.061167000000000006 1.0000\n Ga Ga1 1.0 0.9205959999999999 0.5654189999999999 0.617656 1.0000\n Ga Ga2 1.0 0.07940400000000002 0.644824 0.882344 1.0000\n Ga Ga3 1.0 0.07940400000000002 0.434581 0.382344 1.0000\n Ga Ga4 1.0 0.9205959999999999 0.35517599999999994 0.11765600000000001 1.0000\n N N1 1.0 0.0 0.75062 0.75 1.0000\n N N2 1.0 0.0 0.24938 0.25 1.0000\n N N3 1.0 0.7755699999999999 0.212105 0.607071 1.0000\n N N4 1.0 0.2244300000000002 0.436535 0.8929290000000001 1.0000\n N N5 1.0 0.22443 0.787895 0.392929 1.0000\n N N6 1.0 0.7755699999999999 0.5634649999999999 0.10707099999999999 1.0000\n N N7 1.0 0.373124 0.09742399999999998 0.994669 1.0000\n N N8 1.0 0.626876 0.7243 0.505331 1.0000\n N N9 1.0 0.6268759999999995 0.902576 0.005331 1.0000\n N N10 1.0 0.373124 0.2757 0.4946690000000001 1.0000\n N N11 1.0 3.593905197343739e-17 0.028500999999999967 0.75 1.0000\n N N12 1.0 0.9999999999999997 0.9714989999999999 0.25 1.0000\n Ra Ra1 1.0 0.27194667300000014 0.6853411130000001 0.45706164999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "801ddf5c-daeb-4708-a8e1-23913875c646", "mp_id": "mp-30366", "action_prompt": "Insert a Cf atom in the line between atoms at indices 6 and 4, and the inserted atom must be 0.62 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca12Au4\n_chemical_formula_sum \"Ca12 Au4\"\n_cell_length_a 6.80979443\n_cell_length_b 7.78140711\n_cell_length_c 9.97863126\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.14406022 0.03750733 0.25 1.0000\n Ca Ca2 1.0 0.64406022 0.46249267 0.75 1.0000\n Ca Ca3 1.0 0.35593978 0.53750733 0.25 1.0000\n Ca Ca4 1.0 0.8559397799999999 0.96249267 0.75 1.0000\n Ca Ca5 1.0 0.66361236 0.17317119 0.06499067 1.0000\n Ca Ca6 1.0 0.16361236 0.32682881 0.93500933 1.0000\n Ca Ca7 1.0 0.8363876399999999 0.67317119 0.4350093300000001 1.0000\n Ca Ca8 1.0 0.33638764 0.8268288100000003 0.56499067 1.0000\n Ca Ca9 1.0 0.33638764 0.8268288100000003 0.93500933 1.0000\n Ca Ca10 1.0 0.8363876399999999 0.67317119 0.06499067 1.0000\n Ca Ca11 1.0 0.16361236 0.32682881 0.56499067 1.0000\n Ca Ca12 1.0 0.66361236 0.17317119 0.4350093300000001 1.0000\n Au Au1 1.0 0.9517813399999998 0.37772504 0.25 1.0000\n Au Au2 1.0 0.45178134 0.12227496 0.75 1.0000\n Au Au3 1.0 0.5482186599999999 0.8777250400000003 0.25 1.0000\n Au Au4 1.0 0.04821866 0.62227496 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca12Au4Cf\n_chemical_formula_sum \"Ca12 Au4 Cf1\"\n_cell_length_a 6.80979443\n_cell_length_b 7.78140711\n_cell_length_c 9.97863126\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.14406022 0.03750733 0.25 1.0000\n Ca Ca2 1.0 0.64406022 0.46249267 0.75 1.0000\n Ca Ca3 1.0 0.35593978 0.53750733 0.25 1.0000\n Ca Ca4 1.0 0.8559397799999999 0.96249267 0.75 1.0000\n Ca Ca5 1.0 0.66361236 0.17317119 0.06499067 1.0000\n Ca Ca6 1.0 0.16361236 0.32682881 0.93500933 1.0000\n Ca Ca7 1.0 0.8363876399999999 0.67317119 0.4350093300000001 1.0000\n Ca Ca8 1.0 0.33638764 0.8268288100000003 0.56499067 1.0000\n Ca Ca9 1.0 0.33638764 0.8268288100000003 0.93500933 1.0000\n Ca Ca10 1.0 0.8363876399999999 0.67317119 0.06499067 1.0000\n Ca Ca11 1.0 0.16361236 0.32682881 0.56499067 1.0000\n Ca Ca12 1.0 0.66361236 0.17317119 0.4350093300000001 1.0000\n Au Au1 1.0 0.9517813399999998 0.37772504 0.25 1.0000\n Au Au2 1.0 0.45178134 0.12227496 0.75 1.0000\n Au Au3 1.0 0.5482186599999999 0.8777250400000003 0.25 1.0000\n Au Au4 1.0 0.04821866 0.62227496 0.75 1.0000\n Cf Cf1 1.0 0.8170368086399998 0.61717119 0.39356724008000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44bf258c-0c5b-4bdd-ae0b-11b589e4a289", "mp_id": "mp-1246526", "action_prompt": "Insert a Mt atom in the line between atoms at indices 0 and 14, and the inserted atom must be 5.61 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Ru4N8\n_chemical_formula_sum \"Sr6 Ru4 N8\"\n_cell_length_a 7.27355484\n_cell_length_b 8.99379695\n_cell_length_c 5.64860678\n_cell_angle_alpha 89.99999669\n_cell_angle_beta 92.33764056\n_cell_angle_gamma 128.18868448999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24263000000000007 0.985915 0.042977999999999995 1.0000\n Sr Sr2 1.0 0.7573700000000003 0.743284 0.45702199999999993 1.0000\n Sr Sr3 1.0 0.7573700000000003 0.014084999999999993 0.9570219999999998 1.0000\n Sr Sr4 1.0 0.24263000000000007 0.256716 0.542978 1.0000\n Sr Sr5 1.0 0.0 0.597897 0.75 1.0000\n Sr Sr6 1.0 0.0 0.402103 0.24999999999999994 1.0000\n Ru Ru1 1.0 0.5872150000000004 0.163998 0.5895319999999998 1.0000\n Ru Ru2 1.0 0.4127849999999999 0.5767819999999999 0.9104679999999999 1.0000\n Ru Ru3 1.0 0.41278499999999985 0.8360019999999999 0.4104679999999999 1.0000\n Ru Ru4 1.0 0.5872150000000003 0.4232179999999998 0.089532 1.0000\n N N1 1.0 0.2401209999999998 0.9394319999999997 0.5289889999999999 1.0000\n N N2 1.0 0.759879 0.69931 0.971011 1.0000\n N N3 1.0 0.759879 0.06056799999999999 0.47101099999999996 1.0000\n N N4 1.0 0.24012099999999997 0.30069 0.028989 1.0000\n N N5 1.0 0.6642480000000002 0.27005799999999996 0.9146149999999997 1.0000\n N N6 1.0 0.33575200000000005 0.60581 0.585385 1.0000\n N N7 1.0 0.3357519999999999 0.7299419999999996 0.085385 1.0000\n N N8 1.0 0.6642480000000001 0.3941899999999998 0.414615 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Ru4N8Mt\n_chemical_formula_sum \"Sr6 Ru4 N8 Mt1\"\n_cell_length_a 7.27355484\n_cell_length_b 8.99379695\n_cell_length_c 5.64860678\n_cell_angle_alpha 89.99999669\n_cell_angle_beta 92.33764056\n_cell_angle_gamma 128.18868448999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24263000000000007 0.985915 0.042977999999999995 1.0000\n Sr Sr2 1.0 0.7573700000000003 0.743284 0.45702199999999993 1.0000\n Sr Sr3 1.0 0.7573700000000003 0.014084999999999993 0.9570219999999998 1.0000\n Sr Sr4 1.0 0.24263000000000007 0.256716 0.542978 1.0000\n Sr Sr5 1.0 0.0 0.597897 0.75 1.0000\n Sr Sr6 1.0 0.0 0.402103 0.24999999999999994 1.0000\n Ru Ru1 1.0 0.5872150000000004 0.163998 0.5895319999999998 1.0000\n Ru Ru2 1.0 0.4127849999999999 0.5767819999999999 0.9104679999999999 1.0000\n Ru Ru3 1.0 0.41278499999999985 0.8360019999999999 0.4104679999999999 1.0000\n Ru Ru4 1.0 0.5872150000000003 0.4232179999999998 0.089532 1.0000\n N N1 1.0 0.2401209999999998 0.9394319999999997 0.5289889999999999 1.0000\n N N2 1.0 0.759879 0.69931 0.971011 1.0000\n N N3 1.0 0.759879 0.06056799999999999 0.47101099999999996 1.0000\n N N4 1.0 0.24012099999999997 0.30069 0.028989 1.0000\n N N5 1.0 0.6642480000000002 0.27005799999999996 0.9146149999999997 1.0000\n N N6 1.0 0.33575200000000005 0.60581 0.585385 1.0000\n N N7 1.0 0.3357519999999999 0.7299419999999996 0.085385 1.0000\n N N8 1.0 0.6642480000000001 0.3941899999999998 0.414615 1.0000\n Mt Mt1 1.0 0.48126578799999997 0.5807399379999999 0.5363245419999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fac697d8-f4ce-4bf6-b826-3c7cab4e2332", "mp_id": "mp-740718", "action_prompt": "Insert a Rn atom in the line between atoms at indices 17 and 13, and the inserted atom must be 4.82 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8H48N16Cl24\n_chemical_formula_sum \"Al8 H48 N16 Cl24\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8H48N16Cl24Rn\n_chemical_formula_sum \"Al8 H48 N16 Cl24 Rn1\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n Rn Rn1 1.0 0.568766846 0.3883079020000001 0.28305755199999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0269060-2ee5-4df4-985e-8c4047283251", "mp_id": "mp-1198663", "action_prompt": "Insert a Db atom in the line between atoms at indices 14 and 27, and the inserted atom must be 3.00 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Li4H24N12\n_chemical_formula_sum \"K8 Li4 H24 N12\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Li4H24N12Db\n_chemical_formula_sum \"K8 Li4 H24 N12 Db1\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n Db Db1 1.0 0.5490143680000001 0.27746317600000014 0.706562872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30e53c1c-1d3b-413f-bdff-52d8272de219", "mp_id": "mp-554739", "action_prompt": "Insert a Au atom in the line between atoms at indices 40 and 15, and the inserted atom must be 2.43 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural C12I4Cl4O8F24\n_chemical_formula_sum \"C12 I4 Cl4 O8 F24\"\n_cell_length_a 8.01462\n_cell_length_b 10.265198\n_cell_length_c 11.32392698\n_cell_angle_alpha 78.49942135\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.649292 0.42579 0.704638 1.0000\n C C2 1.0 0.2036 0.655111 0.22548 1.0000\n C C3 1.0 0.149292 0.07420999999999997 0.295362 1.0000\n C C4 1.0 0.7964 0.344889 0.7745199999999999 1.0000\n C C5 1.0 0.24214 0.06503800000000001 0.858332 1.0000\n C C6 1.0 0.74214 0.43496199999999996 0.141668 1.0000\n C C7 1.0 0.75786 0.934962 0.141668 1.0000\n C C8 1.0 0.7036 0.844889 0.7745199999999999 1.0000\n C C9 1.0 0.350708 0.5742099999999999 0.295362 1.0000\n C C10 1.0 0.850708 0.92579 0.704638 1.0000\n C C11 1.0 0.2964 0.15511099999999994 0.22548 1.0000\n C C12 1.0 0.25786 0.565038 0.858332 1.0000\n I I1 1.0 0.680964 0.447183 0.334669 1.0000\n I I2 1.0 0.180964 0.052817 0.665331 1.0000\n I I3 1.0 0.819036 0.947183 0.334669 1.0000\n I I4 1.0 0.319036 0.552817 0.665331 1.0000\n Cl Cl1 1.0 0.068251 0.676415 0.594288 1.0000\n Cl Cl2 1.0 0.568251 0.8235850000000001 0.405712 1.0000\n Cl Cl3 1.0 0.431749 0.176415 0.594288 1.0000\n Cl Cl4 1.0 0.931749 0.323585 0.405712 1.0000\n O O1 1.0 0.971658 0.9418419999999997 0.7763030000000001 1.0000\n O O2 1.0 0.65552 0.465045 0.594521 1.0000\n O O3 1.0 0.02834200000000001 0.058158 0.223697 1.0000\n O O4 1.0 0.528342 0.44184199999999996 0.7763030000000001 1.0000\n O O5 1.0 0.15552 0.03495500000000001 0.405479 1.0000\n O O6 1.0 0.34448 0.534955 0.405479 1.0000\n O O7 1.0 0.471658 0.558158 0.223697 1.0000\n O O8 1.0 0.84448 0.9650449999999999 0.594521 1.0000\n F F1 1.0 0.652116 0.8995110000000001 0.8684070000000002 1.0000\n F F2 1.0 0.237841 0.44170099999999984 0.9225600000000002 1.0000\n F F3 1.0 0.117842 0.634821 0.859951 1.0000\n F F4 1.0 0.384165 0.6254650000000002 0.903101 1.0000\n F F5 1.0 0.347884 0.10048900000000001 0.131593 1.0000\n F F6 1.0 0.152116 0.600489 0.131593 1.0000\n F F7 1.0 0.42974700000000016 0.159526 0.298035 1.0000\n F F8 1.0 0.884165 0.874535 0.096899 1.0000\n F F9 1.0 0.882158 0.3651789999999999 0.140049 1.0000\n F F10 1.0 0.617842 0.8651790000000001 0.140049 1.0000\n F F11 1.0 0.252021 0.782392 0.180453 1.0000\n F F12 1.0 0.247979 0.282392 0.180453 1.0000\n F F13 1.0 0.115835 0.125465 0.903101 1.0000\n F F14 1.0 0.752021 0.7176079999999999 0.819547 1.0000\n F F15 1.0 0.070253 0.659526 0.298035 1.0000\n F F16 1.0 0.847884 0.39951099999999995 0.8684070000000002 1.0000\n F F17 1.0 0.570253 0.8404740000000002 0.701965 1.0000\n F F18 1.0 0.762159 0.558299 0.07744 1.0000\n F F19 1.0 0.615835 0.374535 0.096899 1.0000\n F F20 1.0 0.262159 0.9417009999999999 0.9225600000000002 1.0000\n F F21 1.0 0.929747 0.340474 0.701965 1.0000\n F F22 1.0 0.7479790000000003 0.21760799999999994 0.819547 1.0000\n F F23 1.0 0.737841 0.058299 0.07744 1.0000\n F F24 1.0 0.382158 0.134821 0.859951 1.0000\n", "output": "data_image0\n_chemical_formula_structural C12I4Cl4O8F24Au\n_chemical_formula_sum \"C12 I4 Cl4 O8 F24 Au1\"\n_cell_length_a 8.01462\n_cell_length_b 10.265198\n_cell_length_c 11.32392698\n_cell_angle_alpha 78.49942135\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.649292 0.42579 0.704638 1.0000\n C C2 1.0 0.2036 0.655111 0.22548 1.0000\n C C3 1.0 0.149292 0.07420999999999997 0.295362 1.0000\n C C4 1.0 0.7964 0.344889 0.7745199999999999 1.0000\n C C5 1.0 0.24214 0.06503800000000001 0.858332 1.0000\n C C6 1.0 0.74214 0.43496199999999996 0.141668 1.0000\n C C7 1.0 0.75786 0.934962 0.141668 1.0000\n C C8 1.0 0.7036 0.844889 0.7745199999999999 1.0000\n C C9 1.0 0.350708 0.5742099999999999 0.295362 1.0000\n C C10 1.0 0.850708 0.92579 0.704638 1.0000\n C C11 1.0 0.2964 0.15511099999999994 0.22548 1.0000\n C C12 1.0 0.25786 0.565038 0.858332 1.0000\n I I1 1.0 0.680964 0.447183 0.334669 1.0000\n I I2 1.0 0.180964 0.052817 0.665331 1.0000\n I I3 1.0 0.819036 0.947183 0.334669 1.0000\n I I4 1.0 0.319036 0.552817 0.665331 1.0000\n Cl Cl1 1.0 0.068251 0.676415 0.594288 1.0000\n Cl Cl2 1.0 0.568251 0.8235850000000001 0.405712 1.0000\n Cl Cl3 1.0 0.431749 0.176415 0.594288 1.0000\n Cl Cl4 1.0 0.931749 0.323585 0.405712 1.0000\n O O1 1.0 0.971658 0.9418419999999997 0.7763030000000001 1.0000\n O O2 1.0 0.65552 0.465045 0.594521 1.0000\n O O3 1.0 0.02834200000000001 0.058158 0.223697 1.0000\n O O4 1.0 0.528342 0.44184199999999996 0.7763030000000001 1.0000\n O O5 1.0 0.15552 0.03495500000000001 0.405479 1.0000\n O O6 1.0 0.34448 0.534955 0.405479 1.0000\n O O7 1.0 0.471658 0.558158 0.223697 1.0000\n O O8 1.0 0.84448 0.9650449999999999 0.594521 1.0000\n F F1 1.0 0.652116 0.8995110000000001 0.8684070000000002 1.0000\n F F2 1.0 0.237841 0.44170099999999984 0.9225600000000002 1.0000\n F F3 1.0 0.117842 0.634821 0.859951 1.0000\n F F4 1.0 0.384165 0.6254650000000002 0.903101 1.0000\n F F5 1.0 0.347884 0.10048900000000001 0.131593 1.0000\n F F6 1.0 0.152116 0.600489 0.131593 1.0000\n F F7 1.0 0.42974700000000016 0.159526 0.298035 1.0000\n F F8 1.0 0.884165 0.874535 0.096899 1.0000\n F F9 1.0 0.882158 0.3651789999999999 0.140049 1.0000\n F F10 1.0 0.617842 0.8651790000000001 0.140049 1.0000\n F F11 1.0 0.252021 0.782392 0.180453 1.0000\n F F12 1.0 0.247979 0.282392 0.180453 1.0000\n F F13 1.0 0.115835 0.125465 0.903101 1.0000\n F F14 1.0 0.752021 0.7176079999999999 0.819547 1.0000\n F F15 1.0 0.070253 0.659526 0.298035 1.0000\n F F16 1.0 0.847884 0.39951099999999995 0.8684070000000002 1.0000\n F F17 1.0 0.570253 0.8404740000000002 0.701965 1.0000\n F F18 1.0 0.762159 0.558299 0.07744 1.0000\n F F19 1.0 0.615835 0.374535 0.096899 1.0000\n F F20 1.0 0.262159 0.9417009999999999 0.9225600000000002 1.0000\n F F21 1.0 0.929747 0.340474 0.701965 1.0000\n F F22 1.0 0.7479790000000003 0.21760799999999994 0.819547 1.0000\n F F23 1.0 0.737841 0.058299 0.07744 1.0000\n F F24 1.0 0.382158 0.134821 0.859951 1.0000\n Au Au1 1.0 0.215809892 0.335722184 0.78611816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44e836b8-6dfe-4009-abab-a612b13ccc1e", "mp_id": "mp-1112428", "action_prompt": "Insert a Al atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.65 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2EuAuCl6\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2EuAuCl6Al\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6 Al1\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n Al Al1 1.0 0.6253082200000001 0.6253082199999997 0.7491917799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e361242b-8b19-457f-95b7-ef5aa565785b", "mp_id": "mp-571242", "action_prompt": "Insert a Mn atom in the line between atoms at indices 14 and 6, and the inserted atom must be 3.01 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Co4Cl16\n_chemical_formula_sum \"Rb8 Co4 Cl16\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Co4Cl16Mn\n_chemical_formula_sum \"Rb8 Co4 Cl16 Mn1\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n Mn Mn1 1.0 0.493332307 0.8391074619999999 0.4466515699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1329440-1b21-4601-b40f-9584d9a04e47", "mp_id": "mp-1245133", "action_prompt": "Insert a Hg atom in the line between atoms at indices 68 and 6, and the inserted atom must be 7.07 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn40O40\n_chemical_formula_sum \"Sn40 O40\"\n_cell_length_a 11.74637383\n_cell_length_b 12.838853849999998\n_cell_length_c 11.717428899999998\n_cell_angle_alpha 89.04503959\n_cell_angle_beta 92.05166865\n_cell_angle_gamma 88.32496439999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.78933889 0.06964823000000002 0.74896669 1.0000\n Sn Sn2 1.0 0.77873532 0.53994189 0.22713028 1.0000\n Sn Sn3 1.0 0.61558735 0.56162942 0.53404933 1.0000\n Sn Sn4 1.0 0.6851541100000001 0.85717399 0.25555174 1.0000\n Sn Sn5 1.0 0.9292168600000001 0.00046746000000000027 0.49176459 1.0000\n Sn Sn6 1.0 0.32013607000000005 0.20190304 0.47270879999999993 1.0000\n Sn Sn7 1.0 0.91460213 0.5243632 0.59940769 1.0000\n Sn Sn8 1.0 0.24282724000000006 0.87051208 0.13075164 1.0000\n Sn Sn9 1.0 0.17119672999999994 0.94648249 0.39695821 1.0000\n Sn Sn10 1.0 0.65678647 0.30342496999999996 0.87212874 1.0000\n Sn Sn11 1.0 0.65688965 0.03450311 0.9899831 1.0000\n Sn Sn12 1.0 0.43639158000000006 0.82652159 0.40792431999999995 1.0000\n Sn Sn13 1.0 0.9349322000000003 0.9793570199999998 0.18487169999999997 1.0000\n Sn Sn14 1.0 0.05187209 0.2364033 0.69140501 1.0000\n Sn Sn15 1.0 0.7265085000000001 0.27102143 0.19146061 1.0000\n Sn Sn16 1.0 0.37610775 0.10603398 0.19029745 1.0000\n Sn Sn17 1.0 0.52630544 0.06016923 0.67837028 1.0000\n Sn Sn18 1.0 0.9187468 0.2093362 0.00496453 1.0000\n Sn Sn19 1.0 0.37068621000000007 0.04756141 0.9183117899999999 1.0000\n Sn Sn20 1.0 0.048057490000000015 0.9654059 0.8814853999999999 1.0000\n Sn Sn21 1.0 0.39888546000000014 0.44358415 0.011705289999999998 1.0000\n Sn Sn22 1.0 0.056942120000000006 0.44533279 0.18841089 1.0000\n Sn Sn23 1.0 0.33211609 0.43497227 0.26368965 1.0000\n Sn Sn24 1.0 0.51035164 0.6736236 0.13429044 1.0000\n Sn Sn25 1.0 0.52336691 0.63577534 0.83078293 1.0000\n Sn Sn26 1.0 0.9425265100000001 0.76867828 0.69532699 1.0000\n Sn Sn27 1.0 0.71968311 0.3324399 0.60510795 1.0000\n Sn Sn28 1.0 0.38112660000000004 0.29056541 0.76392375 1.0000\n Sn Sn29 1.0 0.21347521 0.66075615 0.5867442 1.0000\n Sn Sn30 1.0 0.18118952000000002 0.56727701 0.93261573 1.0000\n Sn Sn31 1.0 0.5590881800000002 0.07938009999999998 0.39390937 1.0000\n Sn Sn32 1.0 0.9509506100000003 0.66316858 0.00113177 1.0000\n Sn Sn33 1.0 0.17542781000000005 0.41888361 0.52166568 1.0000\n Sn Sn34 1.0 0.8694444000000002 0.4628225999999999 0.88883445 1.0000\n Sn Sn35 1.0 0.02981661000000001 0.21203662 0.38802526 1.0000\n Sn Sn36 1.0 0.26440688 0.96644378 0.67389839 1.0000\n Sn Sn37 1.0 0.19507187000000004 0.27780122 0.00657757 1.0000\n Sn Sn38 1.0 0.9408479100000001 0.733726 0.41109608 1.0000\n Sn Sn39 1.0 0.6729567 0.8316262 0.61943797 1.0000\n Sn Sn40 1.0 0.27574349000000004 0.79075809 0.84428876 1.0000\n O O1 1.0 0.01071075 0.3833743 0.58717804 1.0000\n O O2 1.0 0.9742757900000001 0.15658595 0.55060801 1.0000\n O O3 1.0 0.59433263 0.66305374 0.9871972699999999 1.0000\n O O4 1.0 0.49262496000000006 0.06712573 0.055204309999999986 1.0000\n O O5 1.0 0.80289393 0.46990191 0.72308826 1.0000\n O O6 1.0 0.8268083300000001 0.7601992999999998 0.54858403 1.0000\n O O7 1.0 0.4734130100000001 0.50387704 0.15406138 1.0000\n O O8 1.0 0.35766117 0.59146608 0.9468547799999999 1.0000\n O O9 1.0 0.06276661000000004 0.7650297 0.56233195 1.0000\n O O10 1.0 0.26289182 0.029091079999999995 0.06541101 1.0000\n O O11 1.0 0.29955698 0.19967910999999994 0.89422453 1.0000\n O O12 1.0 0.10201331 0.90075834 0.23156411 1.0000\n O O13 1.0 0.74151517 0.9611780999999999 0.12716649 1.0000\n O O14 1.0 0.51404655 0.17632094 0.7995942499999998 1.0000\n O O15 1.0 0.6645565200000001 0.16633978 0.2966128 1.0000\n O O16 1.0 0.19895475000000007 0.6515588699999999 0.76632408 1.0000\n O O17 1.0 0.31641203 0.9074345999999999 0.50901401 1.0000\n O O18 1.0 0.8614699 0.86661083 0.31228639 1.0000\n O O19 1.0 0.14676541000000004 0.45281162 0.3436929899999999 1.0000\n O O20 1.0 0.7381889300000002 0.41344244 0.98115703 1.0000\n O O21 1.0 0.24270867000000002 0.41320036000000004 0.9089257199999999 1.0000\n O O22 1.0 0.6854689 0.67651627 0.22299301999999993 1.0000\n O O23 1.0 0.59508069 0.14586833 0.54813776 1.0000\n O O24 1.0 0.60193059 0.91011479 0.46661972999999995 1.0000\n O O25 1.0 0.43785559000000007 0.77500921 0.80051088 1.0000\n O O26 1.0 0.94406157 0.58879513 0.1621295 1.0000\n O O27 1.0 0.4918578100000001 0.36991532 0.89656764 1.0000\n O O28 1.0 0.8208165300000001 0.91412996 0.7068438599999999 1.0000\n O O29 1.0 0.32715404000000003 0.9232321499999998 0.28484734 1.0000\n O O30 1.0 0.91851583 0.08415167 0.88341931 1.0000\n O O31 1.0 0.56941872 0.41902627 0.58486499 1.0000\n O O32 1.0 0.34421924000000004 0.3192609 0.11285753999999999 1.0000\n O O33 1.0 0.18522016 0.11268305 0.40020994 1.0000\n O O34 1.0 0.34477428 0.106389 0.62788515 1.0000\n O O35 1.0 0.77398506 0.49083588999999994 0.49025877 1.0000\n O O36 1.0 0.21420702000000003 0.5034072 0.12877108 1.0000\n O O37 1.0 0.9355430900000004 0.08074314 0.33009444999999993 1.0000\n O O38 1.0 0.70962855 0.19397668 0.01809264 1.0000\n O O39 1.0 0.9366205400000001 0.31234229999999996 0.86604672 1.0000\n O O40 1.0 0.10812507000000003 0.03347732 0.73655125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn40O40Hg\n_chemical_formula_sum \"Sn40 O40 Hg1\"\n_cell_length_a 11.74637383\n_cell_length_b 12.838853849999998\n_cell_length_c 11.717428899999998\n_cell_angle_alpha 89.04503959\n_cell_angle_beta 92.05166865\n_cell_angle_gamma 88.32496439999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.78933889 0.06964823000000002 0.74896669 1.0000\n Sn Sn2 1.0 0.77873532 0.53994189 0.22713028 1.0000\n Sn Sn3 1.0 0.61558735 0.56162942 0.53404933 1.0000\n Sn Sn4 1.0 0.6851541100000001 0.85717399 0.25555174 1.0000\n Sn Sn5 1.0 0.9292168600000001 0.00046746000000000027 0.49176459 1.0000\n Sn Sn6 1.0 0.32013607000000005 0.20190304 0.47270879999999993 1.0000\n Sn Sn7 1.0 0.91460213 0.5243632 0.59940769 1.0000\n Sn Sn8 1.0 0.24282724000000006 0.87051208 0.13075164 1.0000\n Sn Sn9 1.0 0.17119672999999994 0.94648249 0.39695821 1.0000\n Sn Sn10 1.0 0.65678647 0.30342496999999996 0.87212874 1.0000\n Sn Sn11 1.0 0.65688965 0.03450311 0.9899831 1.0000\n Sn Sn12 1.0 0.43639158000000006 0.82652159 0.40792431999999995 1.0000\n Sn Sn13 1.0 0.9349322000000003 0.9793570199999998 0.18487169999999997 1.0000\n Sn Sn14 1.0 0.05187209 0.2364033 0.69140501 1.0000\n Sn Sn15 1.0 0.7265085000000001 0.27102143 0.19146061 1.0000\n Sn Sn16 1.0 0.37610775 0.10603398 0.19029745 1.0000\n Sn Sn17 1.0 0.52630544 0.06016923 0.67837028 1.0000\n Sn Sn18 1.0 0.9187468 0.2093362 0.00496453 1.0000\n Sn Sn19 1.0 0.37068621000000007 0.04756141 0.9183117899999999 1.0000\n Sn Sn20 1.0 0.048057490000000015 0.9654059 0.8814853999999999 1.0000\n Sn Sn21 1.0 0.39888546000000014 0.44358415 0.011705289999999998 1.0000\n Sn Sn22 1.0 0.056942120000000006 0.44533279 0.18841089 1.0000\n Sn Sn23 1.0 0.33211609 0.43497227 0.26368965 1.0000\n Sn Sn24 1.0 0.51035164 0.6736236 0.13429044 1.0000\n Sn Sn25 1.0 0.52336691 0.63577534 0.83078293 1.0000\n Sn Sn26 1.0 0.9425265100000001 0.76867828 0.69532699 1.0000\n Sn Sn27 1.0 0.71968311 0.3324399 0.60510795 1.0000\n Sn Sn28 1.0 0.38112660000000004 0.29056541 0.76392375 1.0000\n Sn Sn29 1.0 0.21347521 0.66075615 0.5867442 1.0000\n Sn Sn30 1.0 0.18118952000000002 0.56727701 0.93261573 1.0000\n Sn Sn31 1.0 0.5590881800000002 0.07938009999999998 0.39390937 1.0000\n Sn Sn32 1.0 0.9509506100000003 0.66316858 0.00113177 1.0000\n Sn Sn33 1.0 0.17542781000000005 0.41888361 0.52166568 1.0000\n Sn Sn34 1.0 0.8694444000000002 0.4628225999999999 0.88883445 1.0000\n Sn Sn35 1.0 0.02981661000000001 0.21203662 0.38802526 1.0000\n Sn Sn36 1.0 0.26440688 0.96644378 0.67389839 1.0000\n Sn Sn37 1.0 0.19507187000000004 0.27780122 0.00657757 1.0000\n Sn Sn38 1.0 0.9408479100000001 0.733726 0.41109608 1.0000\n Sn Sn39 1.0 0.6729567 0.8316262 0.61943797 1.0000\n Sn Sn40 1.0 0.27574349000000004 0.79075809 0.84428876 1.0000\n O O1 1.0 0.01071075 0.3833743 0.58717804 1.0000\n O O2 1.0 0.9742757900000001 0.15658595 0.55060801 1.0000\n O O3 1.0 0.59433263 0.66305374 0.9871972699999999 1.0000\n O O4 1.0 0.49262496000000006 0.06712573 0.055204309999999986 1.0000\n O O5 1.0 0.80289393 0.46990191 0.72308826 1.0000\n O O6 1.0 0.8268083300000001 0.7601992999999998 0.54858403 1.0000\n O O7 1.0 0.4734130100000001 0.50387704 0.15406138 1.0000\n O O8 1.0 0.35766117 0.59146608 0.9468547799999999 1.0000\n O O9 1.0 0.06276661000000004 0.7650297 0.56233195 1.0000\n O O10 1.0 0.26289182 0.029091079999999995 0.06541101 1.0000\n O O11 1.0 0.29955698 0.19967910999999994 0.89422453 1.0000\n O O12 1.0 0.10201331 0.90075834 0.23156411 1.0000\n O O13 1.0 0.74151517 0.9611780999999999 0.12716649 1.0000\n O O14 1.0 0.51404655 0.17632094 0.7995942499999998 1.0000\n O O15 1.0 0.6645565200000001 0.16633978 0.2966128 1.0000\n O O16 1.0 0.19895475000000007 0.6515588699999999 0.76632408 1.0000\n O O17 1.0 0.31641203 0.9074345999999999 0.50901401 1.0000\n O O18 1.0 0.8614699 0.86661083 0.31228639 1.0000\n O O19 1.0 0.14676541000000004 0.45281162 0.3436929899999999 1.0000\n O O20 1.0 0.7381889300000002 0.41344244 0.98115703 1.0000\n O O21 1.0 0.24270867000000002 0.41320036000000004 0.9089257199999999 1.0000\n O O22 1.0 0.6854689 0.67651627 0.22299301999999993 1.0000\n O O23 1.0 0.59508069 0.14586833 0.54813776 1.0000\n O O24 1.0 0.60193059 0.91011479 0.46661972999999995 1.0000\n O O25 1.0 0.43785559000000007 0.77500921 0.80051088 1.0000\n O O26 1.0 0.94406157 0.58879513 0.1621295 1.0000\n O O27 1.0 0.4918578100000001 0.36991532 0.89656764 1.0000\n O O28 1.0 0.8208165300000001 0.91412996 0.7068438599999999 1.0000\n O O29 1.0 0.32715404000000003 0.9232321499999998 0.28484734 1.0000\n O O30 1.0 0.91851583 0.08415167 0.88341931 1.0000\n O O31 1.0 0.56941872 0.41902627 0.58486499 1.0000\n O O32 1.0 0.34421924000000004 0.3192609 0.11285753999999999 1.0000\n O O33 1.0 0.18522016 0.11268305 0.40020994 1.0000\n O O34 1.0 0.34477428 0.106389 0.62788515 1.0000\n O O35 1.0 0.77398506 0.49083588999999994 0.49025877 1.0000\n O O36 1.0 0.21420702000000003 0.5034072 0.12877108 1.0000\n O O37 1.0 0.9355430900000004 0.08074314 0.33009444999999993 1.0000\n O O38 1.0 0.70962855 0.19397668 0.01809264 1.0000\n O O39 1.0 0.9366205400000001 0.31234229999999996 0.86604672 1.0000\n O O40 1.0 0.10812507000000003 0.03347732 0.73655125 1.0000\n Hg Hg1 1.0 0.7830137578399999 0.6137098447999999 0.5289461716 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae3d2eaa-dedc-476b-ab76-e2aff2af50fe", "mp_id": "mp-627575", "action_prompt": "Insert a Cu atom in the line between atoms at indices 28 and 9, and the inserted atom must be 0.55 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Zr6CBr18\n_chemical_formula_sum \"K4 Zr6 C1 Br18\"\n_cell_length_a 10.24659448\n_cell_length_b 10.41837033\n_cell_length_c 10.51199309\n_cell_angle_alpha 118.51662427\n_cell_angle_beta 100.16129462\n_cell_angle_gamma 103.98655482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.18634274 0.72569105 0.5652116 1.0000\n K K2 1.0 0.84816849 0.96231386 0.77309591 1.0000\n K K3 1.0 0.15183151 0.03768614 0.22690409 1.0000\n K K4 1.0 0.8136572599999999 0.27430895 0.4347884 1.0000\n Zr Zr1 1.0 0.35068165 0.4441099600000001 0.77204459 1.0000\n Zr Zr2 1.0 0.36348674 0.62568817 0.13217826 1.0000\n Zr Zr3 1.0 0.64438346 0.73643664 0.04455721 1.0000\n Zr Zr4 1.0 0.64931835 0.5558900399999999 0.22795541 1.0000\n Zr Zr5 1.0 0.35561654 0.26356336 0.95544279 1.0000\n Zr Zr6 1.0 0.63651326 0.37431183 0.86782174 1.0000\n C C1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.8252789199999999 0.4213080800000001 0.11106126 1.0000\n Br Br2 1.0 0.5160020600000002 0.7081619000000001 0.41493099 1.0000\n Br Br3 1.0 0.17531722 0.9732224300000001 0.89982156 1.0000\n Br Br4 1.0 0.17472108 0.57869192 0.88893874 1.0000\n Br Br5 1.0 0.8350808699999999 0.8382101900000001 0.31542163 1.0000\n Br Br6 1.0 0.5046873 0.293011 0.21186247 1.0000\n Br Br7 1.0 0.7988787499999999 0.22067598000000005 0.70768472 1.0000\n Br Br8 1.0 0.16491913 0.16178980999999998 0.68457837 1.0000\n Br Br9 1.0 0.50932584 0.9160222400000001 0.20072035 1.0000\n Br Br10 1.0 0.82171223 0.62899784 0.90141844 1.0000\n Br Br11 1.0 0.2011212500000001 0.7793240200000002 0.29231528 1.0000\n Br Br12 1.0 0.16397751999999996 0.37839615 0.49357534999999997 1.0000\n Br Br13 1.0 0.49531270000000005 0.7069890000000002 0.78813753 1.0000\n Br Br14 1.0 0.82468278 0.026777570000000004 0.10017844 1.0000\n Br Br15 1.0 0.48399794 0.2918381 0.58506901 1.0000\n Br Br16 1.0 0.17828777 0.3710021600000001 0.09858156 1.0000\n Br Br17 1.0 0.8360224799999999 0.62160385 0.50642465 1.0000\n Br Br18 1.0 0.49067416 0.08397775999999997 0.79927965 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Zr6CBr18Cu\n_chemical_formula_sum \"K4 Zr6 C1 Br18 Cu1\"\n_cell_length_a 10.24659448\n_cell_length_b 10.41837033\n_cell_length_c 10.51199309\n_cell_angle_alpha 118.51662427\n_cell_angle_beta 100.16129462\n_cell_angle_gamma 103.98655482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.18634274 0.72569105 0.5652116 1.0000\n K K2 1.0 0.84816849 0.96231386 0.77309591 1.0000\n K K3 1.0 0.15183151 0.03768614 0.22690409 1.0000\n K K4 1.0 0.8136572599999999 0.27430895 0.4347884 1.0000\n Zr Zr1 1.0 0.35068165 0.4441099600000001 0.77204459 1.0000\n Zr Zr2 1.0 0.36348674 0.62568817 0.13217826 1.0000\n Zr Zr3 1.0 0.64438346 0.73643664 0.04455721 1.0000\n Zr Zr4 1.0 0.64931835 0.5558900399999999 0.22795541 1.0000\n Zr Zr5 1.0 0.35561654 0.26356336 0.95544279 1.0000\n Zr Zr6 1.0 0.63651326 0.37431183 0.86782174 1.0000\n C C1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.8252789199999999 0.4213080800000001 0.11106126 1.0000\n Br Br2 1.0 0.5160020600000002 0.7081619000000001 0.41493099 1.0000\n Br Br3 1.0 0.17531722 0.9732224300000001 0.89982156 1.0000\n Br Br4 1.0 0.17472108 0.57869192 0.88893874 1.0000\n Br Br5 1.0 0.8350808699999999 0.8382101900000001 0.31542163 1.0000\n Br Br6 1.0 0.5046873 0.293011 0.21186247 1.0000\n Br Br7 1.0 0.7988787499999999 0.22067598000000005 0.70768472 1.0000\n Br Br8 1.0 0.16491913 0.16178980999999998 0.68457837 1.0000\n Br Br9 1.0 0.50932584 0.9160222400000001 0.20072035 1.0000\n Br Br10 1.0 0.82171223 0.62899784 0.90141844 1.0000\n Br Br11 1.0 0.2011212500000001 0.7793240200000002 0.29231528 1.0000\n Br Br12 1.0 0.16397751999999996 0.37839615 0.49357534999999997 1.0000\n Br Br13 1.0 0.49531270000000005 0.7069890000000002 0.78813753 1.0000\n Br Br14 1.0 0.82468278 0.026777570000000004 0.10017844 1.0000\n Br Br15 1.0 0.48399794 0.2918381 0.58506901 1.0000\n Br Br16 1.0 0.17828777 0.3710021600000001 0.09858156 1.0000\n Br Br17 1.0 0.8360224799999999 0.62160385 0.50642465 1.0000\n Br Br18 1.0 0.49067416 0.08397775999999997 0.79927965 1.0000\n Cu Cu1 1.0 0.5205711755 0.14349624435 0.81333077845 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0f311b6-9957-4193-8657-72aa4a5676f9", "mp_id": "mp-695373", "action_prompt": "Insert a As atom in the line between atoms at indices 56 and 14, and the inserted atom must be 1.95 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Al11Si13Ag7O48\n_chemical_formula_sum \"Na4 Al11 Si13 Ag7 O48\"\n_cell_length_a 12.086726\n_cell_length_b 12.455229320000003\n_cell_length_c 12.79279253\n_cell_angle_alpha 90.17142058\n_cell_angle_beta 91.25661537\n_cell_angle_gamma 90.04184286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.444467 0.0025520000000000004 0.6052430000000001 1.0000\n Na Na2 1.0 0.004050999999999998 0.39459599999999995 0.570849 1.0000\n Na Na3 1.0 0.979376 0.604311 0.5742730000000001 1.0000\n Na Na4 1.0 0.188912 0.8012089999999998 0.785192 1.0000\n Al Al1 1.0 0.9984589999999999 0.18885699999999997 0.36680500000000016 1.0000\n Al Al2 1.0 0.203641 0.0014079999999999997 0.37729 1.0000\n Al Al3 1.0 0.0036090000000000007 0.811298 0.37045500000000003 1.0000\n Al Al4 1.0 0.7888299999999999 0.9971149999999999 0.6112790000000001 1.0000\n Al Al5 1.0 0.994437 0.184224 0.614621 1.0000\n Al Al6 1.0 0.197677 0.0009719999999999999 0.6197350000000001 1.0000\n Al Al7 1.0 0.994614 0.816074 0.6177270000000001 1.0000\n Al Al8 1.0 0.634816 0.0020449999999999995 0.825961 1.0000\n Al Al9 1.0 0.995853 0.370533 0.8184470000000004 1.0000\n Al Al10 1.0 0.00039600000000000025 0.628082 0.818456 1.0000\n Al Al11 1.0 0.357681 0.997611 0.8399140000000004 1.0000\n Si Si1 1.0 0.635306 0.18417399999999998 0.001004 1.0000\n Si Si2 1.0 0.812733 0.3716529999999999 0.9991130000000003 1.0000\n Si Si3 1.0 0.18659899999999996 0.3714899999999998 0.006883 1.0000\n Si Si4 1.0 0.634402 0.8161289999999999 0.999437 1.0000\n Si Si5 1.0 0.187927 0.6271209999999999 0.006302000000000002 1.0000\n Si Si6 1.0 0.36868499999999993 0.8140249999999998 0.00522 1.0000\n Si Si7 1.0 0.637361 0.001345 0.17213500000000004 1.0000\n Si Si8 1.0 0.0014710000000000012 0.372411 0.17850000000000005 1.0000\n Si Si9 1.0 0.002329000000000001 0.6260999999999999 0.17805500000000005 1.0000\n Si Si10 1.0 0.377218 0.001249 0.17867300000000008 1.0000\n Si Si11 1.0 0.813237 0.0017699999999999997 0.363872 1.0000\n Si Si12 1.0 0.368743 0.185433 0.004877000000000001 1.0000\n Si Si13 1.0 0.8131249999999999 0.626031 0.9968010000000004 1.0000\n Ag Ag1 1.0 0.192469 0.8154439999999996 0.20417600000000005 1.0000\n Ag Ag2 1.0 0.190995 0.18894399999999997 0.20815 1.0000\n Ag Ag3 1.0 0.8124779999999999 0.802091 0.20005800000000004 1.0000\n Ag Ag4 1.0 0.167723 0.17553299999999997 0.802164 1.0000\n Ag Ag5 1.0 0.826921 0.172389 0.799757 1.0000\n Ag Ag6 1.0 0.825055 0.827648 0.7994220000000001 1.0000\n Ag Ag7 1.0 0.993236 0.003871999999999999 0.7680360000000003 1.0000\n O O1 1.0 0.501152 0.21076499999999998 0.995288 1.0000\n O O2 1.0 0.300954 0.2994609999999999 0.016422 1.0000\n O O3 1.0 0.219274 0.499346 0.013714000000000006 1.0000\n O O4 1.0 0.301519 0.6998109999999998 0.020475 1.0000\n O O5 1.0 0.347871 0.11340599999999997 0.11250500000000002 1.0000\n O O6 1.0 0.889732 0.648624 0.10438400000000002 1.0000\n O O7 1.0 0.11318799999999998 0.658578 0.110088 1.0000\n O O8 1.0 0.34518599999999994 0.8906879999999998 0.109528 1.0000\n O O9 1.0 0.660544 0.10866099999999998 0.104002 1.0000\n O O10 1.0 0.894055 0.35528099999999996 0.101447 1.0000\n O O11 1.0 0.11578800000000002 0.3414119999999999 0.11277700000000004 1.0000\n O O12 1.0 0.665212 0.888925 0.105772 1.0000\n O O13 1.0 0.508289 0.9973229999999996 0.20177800000000007 1.0000\n O O14 1.0 0.009621 0.500132 0.21000800000000008 1.0000\n O O15 1.0 0.310563 0.0007479999999999999 0.28373000000000004 1.0000\n O O16 1.0 0.995693 0.7026599999999996 0.278077 1.0000\n O O17 1.0 0.708338 0.9961229999999998 0.277947 1.0000\n O O18 1.0 0.9989479999999997 0.300378 0.280637 1.0000\n O O19 1.0 0.885397 0.106243 0.338304 1.0000\n O O20 1.0 0.12343699999999999 0.11734799999999995 0.349868 1.0000\n O O21 1.0 0.883025 0.889309 0.341173 1.0000\n O O22 1.0 0.12453399999999999 0.8839219999999999 0.347763 1.0000\n O O23 1.0 0.758074 3.200000000000009e-05 0.477859 1.0000\n O O24 1.0 0.9901189999999999 0.24425499999999997 0.49222300000000013 1.0000\n O O25 1.0 0.996589 0.754894 0.49461500000000014 1.0000\n O O26 1.0 0.265845 0.9983449999999997 0.501831 1.0000\n O O27 1.0 0.8779999999999999 0.106425 0.6448610000000002 1.0000\n O O28 1.0 0.118617 0.11730599999999998 0.642794 1.0000\n O O29 1.0 0.868665 0.8809129999999996 0.641718 1.0000\n O O30 1.0 0.105484 0.8977119999999997 0.6530720000000002 1.0000\n O O31 1.0 0.299236 0.9911299999999997 0.717314 1.0000\n O O32 1.0 0.007987 0.7118669999999999 0.710938 1.0000\n O O33 1.0 0.680512 0.00034200000000000013 0.698757 1.0000\n O O34 1.0 0.99659 0.287928 0.709261 1.0000\n O O35 1.0 0.9946619999999999 0.499458 0.7645520000000002 1.0000\n O O36 1.0 0.495776 0.0038559999999999996 0.8301060000000001 1.0000\n O O37 1.0 0.313099 0.116628 0.9091170000000003 1.0000\n O O38 1.0 0.881814 0.66182 0.8950080000000004 1.0000\n O O39 1.0 0.121065 0.6565289999999998 0.8991850000000001 1.0000\n O O40 1.0 0.317374 0.875728 0.904626 1.0000\n O O41 1.0 0.681062 0.11956699999999996 0.8996950000000001 1.0000\n O O42 1.0 0.876987 0.337381 0.89377 1.0000\n O O43 1.0 0.11547400000000001 0.3432259999999999 0.901597 1.0000\n O O44 1.0 0.677695 0.8817799999999998 0.8988470000000001 1.0000\n O O45 1.0 0.701056 0.298705 0.013466 1.0000\n O O46 1.0 0.777253 0.49968799999999997 0.9939180000000001 1.0000\n O O47 1.0 0.703036 0.702264 0.010724000000000003 1.0000\n O O48 1.0 0.501778 0.787744 0.00028000000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Al11Si13Ag7O48As\n_chemical_formula_sum \"Na4 Al11 Si13 Ag7 O48 As1\"\n_cell_length_a 12.086726\n_cell_length_b 12.455229320000003\n_cell_length_c 12.79279253\n_cell_angle_alpha 90.17142058\n_cell_angle_beta 91.25661537\n_cell_angle_gamma 90.04184286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.444467 0.0025520000000000004 0.6052430000000001 1.0000\n Na Na2 1.0 0.004050999999999998 0.39459599999999995 0.570849 1.0000\n Na Na3 1.0 0.979376 0.604311 0.5742730000000001 1.0000\n Na Na4 1.0 0.188912 0.8012089999999998 0.785192 1.0000\n Al Al1 1.0 0.9984589999999999 0.18885699999999997 0.36680500000000016 1.0000\n Al Al2 1.0 0.203641 0.0014079999999999997 0.37729 1.0000\n Al Al3 1.0 0.0036090000000000007 0.811298 0.37045500000000003 1.0000\n Al Al4 1.0 0.7888299999999999 0.9971149999999999 0.6112790000000001 1.0000\n Al Al5 1.0 0.994437 0.184224 0.614621 1.0000\n Al Al6 1.0 0.197677 0.0009719999999999999 0.6197350000000001 1.0000\n Al Al7 1.0 0.994614 0.816074 0.6177270000000001 1.0000\n Al Al8 1.0 0.634816 0.0020449999999999995 0.825961 1.0000\n Al Al9 1.0 0.995853 0.370533 0.8184470000000004 1.0000\n Al Al10 1.0 0.00039600000000000025 0.628082 0.818456 1.0000\n Al Al11 1.0 0.357681 0.997611 0.8399140000000004 1.0000\n Si Si1 1.0 0.635306 0.18417399999999998 0.001004 1.0000\n Si Si2 1.0 0.812733 0.3716529999999999 0.9991130000000003 1.0000\n Si Si3 1.0 0.18659899999999996 0.3714899999999998 0.006883 1.0000\n Si Si4 1.0 0.634402 0.8161289999999999 0.999437 1.0000\n Si Si5 1.0 0.187927 0.6271209999999999 0.006302000000000002 1.0000\n Si Si6 1.0 0.36868499999999993 0.8140249999999998 0.00522 1.0000\n Si Si7 1.0 0.637361 0.001345 0.17213500000000004 1.0000\n Si Si8 1.0 0.0014710000000000012 0.372411 0.17850000000000005 1.0000\n Si Si9 1.0 0.002329000000000001 0.6260999999999999 0.17805500000000005 1.0000\n Si Si10 1.0 0.377218 0.001249 0.17867300000000008 1.0000\n Si Si11 1.0 0.813237 0.0017699999999999997 0.363872 1.0000\n Si Si12 1.0 0.368743 0.185433 0.004877000000000001 1.0000\n Si Si13 1.0 0.8131249999999999 0.626031 0.9968010000000004 1.0000\n Ag Ag1 1.0 0.192469 0.8154439999999996 0.20417600000000005 1.0000\n Ag Ag2 1.0 0.190995 0.18894399999999997 0.20815 1.0000\n Ag Ag3 1.0 0.8124779999999999 0.802091 0.20005800000000004 1.0000\n Ag Ag4 1.0 0.167723 0.17553299999999997 0.802164 1.0000\n Ag Ag5 1.0 0.826921 0.172389 0.799757 1.0000\n Ag Ag6 1.0 0.825055 0.827648 0.7994220000000001 1.0000\n Ag Ag7 1.0 0.993236 0.003871999999999999 0.7680360000000003 1.0000\n O O1 1.0 0.501152 0.21076499999999998 0.995288 1.0000\n O O2 1.0 0.300954 0.2994609999999999 0.016422 1.0000\n O O3 1.0 0.219274 0.499346 0.013714000000000006 1.0000\n O O4 1.0 0.301519 0.6998109999999998 0.020475 1.0000\n O O5 1.0 0.347871 0.11340599999999997 0.11250500000000002 1.0000\n O O6 1.0 0.889732 0.648624 0.10438400000000002 1.0000\n O O7 1.0 0.11318799999999998 0.658578 0.110088 1.0000\n O O8 1.0 0.34518599999999994 0.8906879999999998 0.109528 1.0000\n O O9 1.0 0.660544 0.10866099999999998 0.104002 1.0000\n O O10 1.0 0.894055 0.35528099999999996 0.101447 1.0000\n O O11 1.0 0.11578800000000002 0.3414119999999999 0.11277700000000004 1.0000\n O O12 1.0 0.665212 0.888925 0.105772 1.0000\n O O13 1.0 0.508289 0.9973229999999996 0.20177800000000007 1.0000\n O O14 1.0 0.009621 0.500132 0.21000800000000008 1.0000\n O O15 1.0 0.310563 0.0007479999999999999 0.28373000000000004 1.0000\n O O16 1.0 0.995693 0.7026599999999996 0.278077 1.0000\n O O17 1.0 0.708338 0.9961229999999998 0.277947 1.0000\n O O18 1.0 0.9989479999999997 0.300378 0.280637 1.0000\n O O19 1.0 0.885397 0.106243 0.338304 1.0000\n O O20 1.0 0.12343699999999999 0.11734799999999995 0.349868 1.0000\n O O21 1.0 0.883025 0.889309 0.341173 1.0000\n O O22 1.0 0.12453399999999999 0.8839219999999999 0.347763 1.0000\n O O23 1.0 0.758074 3.200000000000009e-05 0.477859 1.0000\n O O24 1.0 0.9901189999999999 0.24425499999999997 0.49222300000000013 1.0000\n O O25 1.0 0.996589 0.754894 0.49461500000000014 1.0000\n O O26 1.0 0.265845 0.9983449999999997 0.501831 1.0000\n O O27 1.0 0.8779999999999999 0.106425 0.6448610000000002 1.0000\n O O28 1.0 0.118617 0.11730599999999998 0.642794 1.0000\n O O29 1.0 0.868665 0.8809129999999996 0.641718 1.0000\n O O30 1.0 0.105484 0.8977119999999997 0.6530720000000002 1.0000\n O O31 1.0 0.299236 0.9911299999999997 0.717314 1.0000\n O O32 1.0 0.007987 0.7118669999999999 0.710938 1.0000\n O O33 1.0 0.680512 0.00034200000000000013 0.698757 1.0000\n O O34 1.0 0.99659 0.287928 0.709261 1.0000\n O O35 1.0 0.9946619999999999 0.499458 0.7645520000000002 1.0000\n O O36 1.0 0.495776 0.0038559999999999996 0.8301060000000001 1.0000\n O O37 1.0 0.313099 0.116628 0.9091170000000003 1.0000\n O O38 1.0 0.881814 0.66182 0.8950080000000004 1.0000\n O O39 1.0 0.121065 0.6565289999999998 0.8991850000000001 1.0000\n O O40 1.0 0.317374 0.875728 0.904626 1.0000\n O O41 1.0 0.681062 0.11956699999999996 0.8996950000000001 1.0000\n O O42 1.0 0.876987 0.337381 0.89377 1.0000\n O O43 1.0 0.11547400000000001 0.3432259999999999 0.901597 1.0000\n O O44 1.0 0.677695 0.8817799999999998 0.8988470000000001 1.0000\n O O45 1.0 0.701056 0.298705 0.013466 1.0000\n O O46 1.0 0.777253 0.49968799999999997 0.9939180000000001 1.0000\n O O47 1.0 0.703036 0.702264 0.010724000000000003 1.0000\n O O48 1.0 0.501778 0.787744 0.00028000000000000003 1.0000\n As As1 1.0 0.18981515999999998 0.9157549199999999 0.4855652800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a8a97f7-81b2-4074-8949-60933ef9701e", "mp_id": "mp-1210947", "action_prompt": "Insert a V atom in the line between atoms at indices 17 and 16, and the inserted atom must be 5.31 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16\n_chemical_formula_sum \"Lu2 Ag2 W4 O16\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16V\n_chemical_formula_sum \"Lu2 Ag2 W4 O16 V1\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n V V1 1.0 0.633028838 0.809279744 0.2215061059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f71f44ee-b19a-4f64-bf92-1bae5e3af3bf", "mp_id": "mp-613620", "action_prompt": "Insert a Pa atom in the line between atoms at indices 13 and 1, and the inserted atom must be 2.91 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rh16O24\n_chemical_formula_sum \"Rh16 O24\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rh16O24Pa\n_chemical_formula_sum \"Rh16 O24 Pa1\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n Pa Pa1 1.0 0.0007724244 0.30435765416000005 0.62554476904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e236236-78c8-43c7-a05a-11a328a4d97e", "mp_id": "mp-22575", "action_prompt": "Insert a Al atom in the line between atoms at indices 0 and 7, and the inserted atom must be 2.94 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc12As8\n_chemical_formula_sum \"Sc12 As8\"\n_cell_length_a 3.83119668\n_cell_length_b 10.43635929\n_cell_length_c 10.33871181\n_cell_angle_alpha 89.99998295\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.9520336799999999 0.8671104499999999 1.0000\n Sc Sc2 1.0 0.25 0.04796632 0.13288955 1.0000\n Sc Sc3 1.0 0.75 0.45203079999999995 0.63288481 1.0000\n Sc Sc4 1.0 0.25 0.5479692 0.36711519 1.0000\n Sc Sc5 1.0 0.75 0.62821029 0.9364690099999999 1.0000\n Sc Sc6 1.0 0.25 0.37178970999999994 0.06353099 1.0000\n Sc Sc7 1.0 0.75 0.12819326 0.5635336 1.0000\n Sc Sc8 1.0 0.25 0.87180674 0.4364663999999999 1.0000\n Sc Sc9 1.0 0.75 0.77587595 0.20285710000000004 1.0000\n Sc Sc10 1.0 0.25 0.22412405 0.7971429 1.0000\n Sc Sc11 1.0 0.75 0.27585232 0.29715602 1.0000\n Sc Sc12 1.0 0.25 0.72414768 0.70284398 1.0000\n As As1 1.0 0.75 0.68681664 0.50472526 1.0000\n As As2 1.0 0.25 0.31318336 0.49527474 1.0000\n As As3 1.0 0.75 0.18681352 0.9952720899999999 1.0000\n As As4 1.0 0.25 0.81318648 0.00472791 1.0000\n As As5 1.0 0.75 0.5140699 0.1782315 1.0000\n As As6 1.0 0.25 0.4859301 0.8217684999999999 1.0000\n As As7 1.0 0.75 0.014080489999999998 0.32178035 1.0000\n As As8 1.0 0.25 0.98591951 0.67821965 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc12As8Al\n_chemical_formula_sum \"Sc12 As8 Al1\"\n_cell_length_a 3.83119668\n_cell_length_b 10.43635929\n_cell_length_c 10.33871181\n_cell_angle_alpha 89.99998295\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.9520336799999999 0.8671104499999999 1.0000\n Sc Sc2 1.0 0.25 0.04796632 0.13288955 1.0000\n Sc Sc3 1.0 0.75 0.45203079999999995 0.63288481 1.0000\n Sc Sc4 1.0 0.25 0.5479692 0.36711519 1.0000\n Sc Sc5 1.0 0.75 0.62821029 0.9364690099999999 1.0000\n Sc Sc6 1.0 0.25 0.37178970999999994 0.06353099 1.0000\n Sc Sc7 1.0 0.75 0.12819326 0.5635336 1.0000\n Sc Sc8 1.0 0.25 0.87180674 0.4364663999999999 1.0000\n Sc Sc9 1.0 0.75 0.77587595 0.20285710000000004 1.0000\n Sc Sc10 1.0 0.25 0.22412405 0.7971429 1.0000\n Sc Sc11 1.0 0.75 0.27585232 0.29715602 1.0000\n Sc Sc12 1.0 0.25 0.72414768 0.70284398 1.0000\n As As1 1.0 0.75 0.68681664 0.50472526 1.0000\n As As2 1.0 0.25 0.31318336 0.49527474 1.0000\n As As3 1.0 0.75 0.18681352 0.9952720899999999 1.0000\n As As4 1.0 0.25 0.81318648 0.00472791 1.0000\n As As5 1.0 0.75 0.5140699 0.1782315 1.0000\n As As6 1.0 0.25 0.4859301 0.8217684999999999 1.0000\n As As7 1.0 0.75 0.014080489999999998 0.32178035 1.0000\n As As8 1.0 0.25 0.98591951 0.67821965 1.0000\n Al Al1 1.0 0.4515 0.90413819682 0.6100159521499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e24ce644-d040-4712-a7d6-5b632b02657e", "mp_id": "mp-1216434", "action_prompt": "Insert a Es atom in the line between atoms at indices 16 and 15, and the inserted atom must be 3.04 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8Ti2Pb10O30\n_chemical_formula_sum \"Zr8 Ti2 Pb10 O30\"\n_cell_length_a 5.88360107\n_cell_length_b 5.95084711\n_cell_length_c 24.281719929999998\n_cell_angle_alpha 96.61879256\n_cell_angle_beta 89.98413505000002\n_cell_angle_gamma 119.6220301\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.12031700000000002 0.24024200000000004 0.299889 1.0000\n Zr Zr2 1.0 0.520238 0.04043100000000002 0.502078 1.0000\n Zr Zr3 1.0 0.9208520000000001 0.841186 0.703646 1.0000\n Zr Zr4 1.0 0.323093 0.645663 0.905884 1.0000\n Zr Zr5 1.0 0.7220140000000002 0.444148 0.10304999999999999 1.0000\n Zr Zr6 1.0 0.8201699999999998 0.639571 0.40111 1.0000\n Zr Zr7 1.0 0.22033199999999997 0.440562 0.602904 1.0000\n Zr Zr8 1.0 0.6203950000000001 0.24142200000000014 0.80449 1.0000\n Ti Ti1 1.0 0.023655000000000006 0.04854000000000001 0.004467 1.0000\n Ti Ti2 1.0 0.424614 0.8474819999999998 0.202303 1.0000\n Pb Pb1 1.0 0.10546099999999999 0.21110599999999996 0.156126 1.0000\n Pb Pb2 1.0 0.501537 0.0005180000000000096 0.35497 1.0000\n Pb Pb3 1.0 0.9015839999999999 0.8030359999999999 0.557423 1.0000\n Pb Pb4 1.0 0.3021829999999999 0.6042459999999998 0.7587109999999999 1.0000\n Pb Pb5 1.0 0.705657 0.413952 0.959834 1.0000\n Pb Pb6 1.0 0.200954 0.40267900000000006 0.456909 1.0000\n Pb Pb7 1.0 0.6016709999999998 0.20328799999999986 0.657944 1.0000\n Pb Pb8 1.0 0.0029420000000000097 0.0031800000000000187 0.8615920000000001 1.0000\n Pb Pb9 1.0 0.40092600000000006 0.8015880000000001 0.05730799999999999 1.0000\n Pb Pb10 1.0 0.799206 0.600095 0.252943 1.0000\n O O1 1.0 0.280994 0.506111 0.244734 1.0000\n O O2 1.0 0.6837 0.29821 0.445162 1.0000\n O O3 1.0 0.08457600000000001 0.097913 0.646469 1.0000\n O O4 1.0 0.4810469999999999 0.8965339999999999 0.848181 1.0000\n O O5 1.0 0.878518 0.702847 0.047299 1.0000\n O O6 1.0 0.4359759999999999 0.38423300000000005 0.3555650000000001 1.0000\n O O7 1.0 0.837328 0.185874 0.558049 1.0000\n O O8 1.0 0.239253 0.986363 0.759024 1.0000\n O O9 1.0 0.649834 0.79521 0.9595620000000001 1.0000\n O O10 1.0 0.045082 0.591504 0.156833 1.0000\n O O11 1.0 0.921561 0.396784 0.342561 1.0000\n O O12 1.0 0.320002 0.200338 0.543829 1.0000\n O O13 1.0 0.7194689999999999 0.0009609999999999947 0.745108 1.0000\n O O14 1.0 0.12342500000000005 0.8065520000000002 0.9482590000000001 1.0000\n O O15 1.0 0.524531 0.601899 0.146122 1.0000\n O O16 1.0 0.7544769999999998 0.9913809999999998 0.241617 1.0000\n O O17 1.0 0.17886399999999997 0.7994420000000001 0.443261 1.0000\n O O18 1.0 0.580966 0.600764 0.644375 1.0000\n O O19 1.0 0.978666 0.399944 0.847667 1.0000\n O O20 1.0 0.35421600000000003 0.190761 0.044893 1.0000\n O O21 1.0 0.257155 0.9818909999999998 0.252002 1.0000\n O O22 1.0 0.6487839999999999 0.7855549999999999 0.457083 1.0000\n O O23 1.0 0.04822699999999999 0.586184 0.65861 1.0000\n O O24 1.0 0.44535199999999997 0.386393 0.8599570000000001 1.0000\n O O25 1.0 0.854589 0.18169 0.05432 1.0000\n O O26 1.0 0.9175830000000003 0.8968510000000001 0.34355 1.0000\n O O27 1.0 0.31348400000000004 0.697887 0.545871 1.0000\n O O28 1.0 0.71403 0.49784300000000004 0.747298 1.0000\n O O29 1.0 0.11758 0.286533 0.952192 1.0000\n O O30 1.0 0.518752 0.084256 0.149225 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8Ti2Pb10O30Es\n_chemical_formula_sum \"Zr8 Ti2 Pb10 O30 Es1\"\n_cell_length_a 5.88360107\n_cell_length_b 5.95084711\n_cell_length_c 24.281719929999998\n_cell_angle_alpha 96.61879256\n_cell_angle_beta 89.98413505000002\n_cell_angle_gamma 119.6220301\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.12031700000000002 0.24024200000000004 0.299889 1.0000\n Zr Zr2 1.0 0.520238 0.04043100000000002 0.502078 1.0000\n Zr Zr3 1.0 0.9208520000000001 0.841186 0.703646 1.0000\n Zr Zr4 1.0 0.323093 0.645663 0.905884 1.0000\n Zr Zr5 1.0 0.7220140000000002 0.444148 0.10304999999999999 1.0000\n Zr Zr6 1.0 0.8201699999999998 0.639571 0.40111 1.0000\n Zr Zr7 1.0 0.22033199999999997 0.440562 0.602904 1.0000\n Zr Zr8 1.0 0.6203950000000001 0.24142200000000014 0.80449 1.0000\n Ti Ti1 1.0 0.023655000000000006 0.04854000000000001 0.004467 1.0000\n Ti Ti2 1.0 0.424614 0.8474819999999998 0.202303 1.0000\n Pb Pb1 1.0 0.10546099999999999 0.21110599999999996 0.156126 1.0000\n Pb Pb2 1.0 0.501537 0.0005180000000000096 0.35497 1.0000\n Pb Pb3 1.0 0.9015839999999999 0.8030359999999999 0.557423 1.0000\n Pb Pb4 1.0 0.3021829999999999 0.6042459999999998 0.7587109999999999 1.0000\n Pb Pb5 1.0 0.705657 0.413952 0.959834 1.0000\n Pb Pb6 1.0 0.200954 0.40267900000000006 0.456909 1.0000\n Pb Pb7 1.0 0.6016709999999998 0.20328799999999986 0.657944 1.0000\n Pb Pb8 1.0 0.0029420000000000097 0.0031800000000000187 0.8615920000000001 1.0000\n Pb Pb9 1.0 0.40092600000000006 0.8015880000000001 0.05730799999999999 1.0000\n Pb Pb10 1.0 0.799206 0.600095 0.252943 1.0000\n O O1 1.0 0.280994 0.506111 0.244734 1.0000\n O O2 1.0 0.6837 0.29821 0.445162 1.0000\n O O3 1.0 0.08457600000000001 0.097913 0.646469 1.0000\n O O4 1.0 0.4810469999999999 0.8965339999999999 0.848181 1.0000\n O O5 1.0 0.878518 0.702847 0.047299 1.0000\n O O6 1.0 0.4359759999999999 0.38423300000000005 0.3555650000000001 1.0000\n O O7 1.0 0.837328 0.185874 0.558049 1.0000\n O O8 1.0 0.239253 0.986363 0.759024 1.0000\n O O9 1.0 0.649834 0.79521 0.9595620000000001 1.0000\n O O10 1.0 0.045082 0.591504 0.156833 1.0000\n O O11 1.0 0.921561 0.396784 0.342561 1.0000\n O O12 1.0 0.320002 0.200338 0.543829 1.0000\n O O13 1.0 0.7194689999999999 0.0009609999999999947 0.745108 1.0000\n O O14 1.0 0.12342500000000005 0.8065520000000002 0.9482590000000001 1.0000\n O O15 1.0 0.524531 0.601899 0.146122 1.0000\n O O16 1.0 0.7544769999999998 0.9913809999999998 0.241617 1.0000\n O O17 1.0 0.17886399999999997 0.7994420000000001 0.443261 1.0000\n O O18 1.0 0.580966 0.600764 0.644375 1.0000\n O O19 1.0 0.978666 0.399944 0.847667 1.0000\n O O20 1.0 0.35421600000000003 0.190761 0.044893 1.0000\n O O21 1.0 0.257155 0.9818909999999998 0.252002 1.0000\n O O22 1.0 0.6487839999999999 0.7855549999999999 0.457083 1.0000\n O O23 1.0 0.04822699999999999 0.586184 0.65861 1.0000\n O O24 1.0 0.44535199999999997 0.386393 0.8599570000000001 1.0000\n O O25 1.0 0.854589 0.18169 0.05432 1.0000\n O O26 1.0 0.9175830000000003 0.8968510000000001 0.34355 1.0000\n O O27 1.0 0.31348400000000004 0.697887 0.545871 1.0000\n O O28 1.0 0.71403 0.49784300000000004 0.747298 1.0000\n O O29 1.0 0.11758 0.286533 0.952192 1.0000\n O O30 1.0 0.518752 0.084256 0.149225 1.0000\n Es Es1 1.0 0.3953017449999999 0.30597436499999997 0.554410975 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e25ec67d-aef7-4521-81af-aabd159a2dd6", "mp_id": "mp-554749", "action_prompt": "Insert a Sm atom in the line between atoms at indices 15 and 18, and the inserted atom must be 2.52 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural P18Ir6O54\n_chemical_formula_sum \"P18 Ir6 O54\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n", "output": "data_image0\n_chemical_formula_structural P18Ir6O54Sm\n_chemical_formula_sum \"P18 Ir6 O54 Sm1\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n Sm Sm1 1.0 0.4805948901000001 0.4437292366500001 0.5159087605600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a9fa608-a529-410d-aa01-42a18f9804ff", "mp_id": "mp-542019", "action_prompt": "Insert a Sc atom in the line between atoms at indices 2 and 4, and the inserted atom must be 1.90 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np10Ge6\n_chemical_formula_sum \"Np10 Ge6\"\n_cell_length_a 8.14251062\n_cell_length_b 8.14251062\n_cell_length_c 8.14251062\n_cell_angle_alpha 95.58295889\n_cell_angle_beta 95.58295889\n_cell_angle_gamma 143.65143751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.75 0.25000000000000006 0.5 1.0000\n Np Np2 1.0 0.2499999999999999 0.7499999999999998 0.5 1.0000\n Np Np3 1.0 0.927882 0.243307 0.17118900000000004 1.0000\n Np Np4 1.0 0.243307 0.072118 0.315425 1.0000\n Np Np5 1.0 0.756693 0.927882 0.684575 1.0000\n Np Np6 1.0 0.07211800000000008 0.7566930000000001 0.8288110000000003 1.0000\n Np Np7 1.0 0.7433070000000004 0.427882 0.17118900000000004 1.0000\n Np Np8 1.0 0.25669300000000006 0.5721180000000001 0.8288110000000003 1.0000\n Np Np9 1.0 0.5721179999999998 0.7433069999999998 0.315425 1.0000\n Np Np10 1.0 0.42788200000000004 0.256693 0.684575 1.0000\n Ge Ge1 1.0 0.7499999999999998 0.7499999999999998 0.0 1.0000\n Ge Ge2 1.0 0.25 0.25 0.0 1.0000\n Ge Ge3 1.0 0.826989 0.673011 0.5 1.0000\n Ge Ge4 1.0 0.673011 0.173011 0.846021 1.0000\n Ge Ge5 1.0 0.326989 0.826989 0.153979 1.0000\n Ge Ge6 1.0 0.17301100000000005 0.326989 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np10Ge6Sc\n_chemical_formula_sum \"Np10 Ge6 Sc1\"\n_cell_length_a 8.14251062\n_cell_length_b 8.14251062\n_cell_length_c 8.14251062\n_cell_angle_alpha 95.58295889\n_cell_angle_beta 95.58295889\n_cell_angle_gamma 143.65143751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.75 0.25000000000000006 0.5 1.0000\n Np Np2 1.0 0.2499999999999999 0.7499999999999998 0.5 1.0000\n Np Np3 1.0 0.927882 0.243307 0.17118900000000004 1.0000\n Np Np4 1.0 0.243307 0.072118 0.315425 1.0000\n Np Np5 1.0 0.756693 0.927882 0.684575 1.0000\n Np Np6 1.0 0.07211800000000008 0.7566930000000001 0.8288110000000003 1.0000\n Np Np7 1.0 0.7433070000000004 0.427882 0.17118900000000004 1.0000\n Np Np8 1.0 0.25669300000000006 0.5721180000000001 0.8288110000000003 1.0000\n Np Np9 1.0 0.5721179999999998 0.7433069999999998 0.315425 1.0000\n Np Np10 1.0 0.42788200000000004 0.256693 0.684575 1.0000\n Ge Ge1 1.0 0.7499999999999998 0.7499999999999998 0.0 1.0000\n Ge Ge2 1.0 0.25 0.25 0.0 1.0000\n Ge Ge3 1.0 0.826989 0.673011 0.5 1.0000\n Ge Ge4 1.0 0.673011 0.173011 0.846021 1.0000\n Ge Ge5 1.0 0.326989 0.826989 0.153979 1.0000\n Ge Ge6 1.0 0.17301100000000005 0.326989 0.5 1.0000\n Sc Sc1 1.0 0.8857695059999999 0.41171245 0.2974819560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84b01bf9-2226-4e1f-96b2-5c83c00d8c32", "mp_id": "mp-1209789", "action_prompt": "Insert a C atom in the line between atoms at indices 14 and 16, and the inserted atom must be 5.10 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Rh6Pb19\n_chemical_formula_sum \"Sm4 Rh6 Pb19\"\n_cell_length_a 10.2691543\n_cell_length_b 10.2691543\n_cell_length_c 10.2691543\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6533530000000001 0.653353 0.653353 1.0000\n Sm Sm2 1.0 0.346647 0.0 0.0 1.0000\n Sm Sm3 1.0 0.0 0.346647 0.0 1.0000\n Sm Sm4 1.0 8.780155182972801e-17 6.880231669983965e-17 0.34664700000000015 1.0000\n Rh Rh1 1.0 0.37924099999999994 0.879241 0.4999999999999999 1.0000\n Rh Rh2 1.0 0.6207589999999998 0.12075899999999998 0.4999999999999999 1.0000\n Rh Rh3 1.0 0.879241 0.49999999999999994 0.379241 1.0000\n Rh Rh4 1.0 0.120759 0.49999999999999994 0.620759 1.0000\n Rh Rh5 1.0 0.4999999999999999 0.379241 0.879241 1.0000\n Rh Rh6 1.0 0.4999999999999999 0.620759 0.12075899999999999 1.0000\n Pb Pb1 1.0 0.696194 0.696194 0.0 1.0000\n Pb Pb2 1.0 0.303806 0.303806 0.0 1.0000\n Pb Pb3 1.0 0.696194 0.0 0.696194 1.0000\n Pb Pb4 1.0 0.303806 0.0 0.303806 1.0000\n Pb Pb5 1.0 0.0 0.696194 0.696194 1.0000\n Pb Pb6 1.0 0.0 0.303806 0.303806 1.0000\n Pb Pb7 1.0 0.0 0.0 0.0 1.0000\n Pb Pb8 1.0 0.36567 0.597316 0.329748 1.0000\n Pb Pb9 1.0 0.6343300000000001 0.9640780000000001 0.231646 1.0000\n Pb Pb10 1.0 0.732433 0.402684 0.768354 1.0000\n Pb Pb11 1.0 0.597316 0.32974800000000004 0.36567000000000016 1.0000\n Pb Pb12 1.0 0.267567 0.035922000000000016 0.670252 1.0000\n Pb Pb13 1.0 0.9640780000000001 0.231646 0.63433 1.0000\n Pb Pb14 1.0 0.402684 0.768354 0.732433 1.0000\n Pb Pb15 1.0 0.03592200000000006 0.670252 0.267567 1.0000\n Pb Pb16 1.0 0.32974800000000004 0.36567 0.597316 1.0000\n Pb Pb17 1.0 0.768354 0.732433 0.402684 1.0000\n Pb Pb18 1.0 0.670252 0.267567 0.035922 1.0000\n Pb Pb19 1.0 0.23164599999999985 0.63433 0.964078 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Rh6Pb19C\n_chemical_formula_sum \"Sm4 Rh6 Pb19 C1\"\n_cell_length_a 10.2691543\n_cell_length_b 10.2691543\n_cell_length_c 10.2691543\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6533530000000001 0.653353 0.653353 1.0000\n Sm Sm2 1.0 0.346647 0.0 0.0 1.0000\n Sm Sm3 1.0 0.0 0.346647 0.0 1.0000\n Sm Sm4 1.0 8.780155182972801e-17 6.880231669983965e-17 0.34664700000000015 1.0000\n Rh Rh1 1.0 0.37924099999999994 0.879241 0.4999999999999999 1.0000\n Rh Rh2 1.0 0.6207589999999998 0.12075899999999998 0.4999999999999999 1.0000\n Rh Rh3 1.0 0.879241 0.49999999999999994 0.379241 1.0000\n Rh Rh4 1.0 0.120759 0.49999999999999994 0.620759 1.0000\n Rh Rh5 1.0 0.4999999999999999 0.379241 0.879241 1.0000\n Rh Rh6 1.0 0.4999999999999999 0.620759 0.12075899999999999 1.0000\n Pb Pb1 1.0 0.696194 0.696194 0.0 1.0000\n Pb Pb2 1.0 0.303806 0.303806 0.0 1.0000\n Pb Pb3 1.0 0.696194 0.0 0.696194 1.0000\n Pb Pb4 1.0 0.303806 0.0 0.303806 1.0000\n Pb Pb5 1.0 0.0 0.696194 0.696194 1.0000\n Pb Pb6 1.0 0.0 0.303806 0.303806 1.0000\n Pb Pb7 1.0 0.0 0.0 0.0 1.0000\n Pb Pb8 1.0 0.36567 0.597316 0.329748 1.0000\n Pb Pb9 1.0 0.6343300000000001 0.9640780000000001 0.231646 1.0000\n Pb Pb10 1.0 0.732433 0.402684 0.768354 1.0000\n Pb Pb11 1.0 0.597316 0.32974800000000004 0.36567000000000016 1.0000\n Pb Pb12 1.0 0.267567 0.035922000000000016 0.670252 1.0000\n Pb Pb13 1.0 0.9640780000000001 0.231646 0.63433 1.0000\n Pb Pb14 1.0 0.402684 0.768354 0.732433 1.0000\n Pb Pb15 1.0 0.03592200000000006 0.670252 0.267567 1.0000\n Pb Pb16 1.0 0.32974800000000004 0.36567 0.597316 1.0000\n Pb Pb17 1.0 0.768354 0.732433 0.402684 1.0000\n Pb Pb18 1.0 0.670252 0.267567 0.035922 1.0000\n Pb Pb19 1.0 0.23164599999999985 0.63433 0.964078 1.0000\n C C1 1.0 2.162248208939964e-17 0.265946108 0.265946108 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e54f7160-3507-4543-9b26-1bc95ca88ff6", "mp_id": "mp-625159", "action_prompt": "Insert a Gd atom in the line between atoms at indices 21 and 0, and the inserted atom must be 4.47 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural H12Cl4O20\n_chemical_formula_sum \"H12 Cl4 O20\"\n_cell_length_a 5.597968\n_cell_length_b 7.262629\n_cell_length_c 9.024575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.895295 0.11277600000000004 0.14810599999999996 1.0000\n H H2 1.0 0.604705 0.11277600000000004 0.14810599999999996 1.0000\n H H3 1.0 0.7499999999999999 0.253919 0.260612 1.0000\n H H4 1.0 0.7499999999999999 0.24608100000000008 0.760612 1.0000\n H H5 1.0 0.604705 0.3872240000000002 0.648106 1.0000\n H H6 1.0 0.895295 0.3872240000000002 0.648106 1.0000\n H H7 1.0 0.25 0.746081 0.739388 1.0000\n H H8 1.0 0.104705 0.887224 0.851894 1.0000\n H H9 1.0 0.395295 0.887224 0.851894 1.0000\n H H10 1.0 0.25 0.753919 0.239388 1.0000\n H H11 1.0 0.395295 0.612776 0.351894 1.0000\n H H12 1.0 0.104705 0.612776 0.351894 1.0000\n Cl Cl1 1.0 0.25 0.294841 0.916155 1.0000\n Cl Cl2 1.0 0.25 0.2051590000000001 0.416155 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.7051590000000001 0.08384499999999999 1.0000\n Cl Cl4 1.0 0.7499999999999999 0.7948410000000004 0.583845 1.0000\n O O1 1.0 0.25 0.417537 0.7871789999999999 1.0000\n O O2 1.0 0.25 0.08246300000000004 0.287179 1.0000\n O O3 1.0 0.7499999999999999 0.5824630000000003 0.212821 1.0000\n O O4 1.0 0.7499999999999999 0.9175370000000003 0.712821 1.0000\n O O5 1.0 0.25 0.397499 0.052581 1.0000\n O O6 1.0 0.25 0.10250100000000004 0.552581 1.0000\n O O7 1.0 0.7499999999999999 0.6025010000000003 0.947419 1.0000\n O O8 1.0 0.7499999999999999 0.8974990000000003 0.44741899999999996 1.0000\n O O9 1.0 0.037098 0.17508 0.908452 1.0000\n O O10 1.0 0.462902 0.32492000000000015 0.408452 1.0000\n O O11 1.0 0.537098 0.8249200000000003 0.091548 1.0000\n O O12 1.0 0.962902 0.6750800000000001 0.591548 1.0000\n O O13 1.0 0.962902 0.8249200000000003 0.091548 1.0000\n O O14 1.0 0.537098 0.6750800000000001 0.591548 1.0000\n O O15 1.0 0.462902 0.17508 0.908452 1.0000\n O O16 1.0 0.037098 0.32492000000000015 0.408452 1.0000\n O O17 1.0 0.7499999999999999 0.18858100000000008 0.163618 1.0000\n O O18 1.0 0.7499999999999999 0.31141900000000006 0.663618 1.0000\n O O19 1.0 0.25 0.811419 0.836382 1.0000\n O O20 1.0 0.25 0.688581 0.336382 1.0000\n", "output": "data_image0\n_chemical_formula_structural H12Cl4O20Gd\n_chemical_formula_sum \"H12 Cl4 O20 Gd1\"\n_cell_length_a 5.597968\n_cell_length_b 7.262629\n_cell_length_c 9.024575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.895295 0.11277600000000004 0.14810599999999996 1.0000\n H H2 1.0 0.604705 0.11277600000000004 0.14810599999999996 1.0000\n H H3 1.0 0.7499999999999999 0.253919 0.260612 1.0000\n H H4 1.0 0.7499999999999999 0.24608100000000008 0.760612 1.0000\n H H5 1.0 0.604705 0.3872240000000002 0.648106 1.0000\n H H6 1.0 0.895295 0.3872240000000002 0.648106 1.0000\n H H7 1.0 0.25 0.746081 0.739388 1.0000\n H H8 1.0 0.104705 0.887224 0.851894 1.0000\n H H9 1.0 0.395295 0.887224 0.851894 1.0000\n H H10 1.0 0.25 0.753919 0.239388 1.0000\n H H11 1.0 0.395295 0.612776 0.351894 1.0000\n H H12 1.0 0.104705 0.612776 0.351894 1.0000\n Cl Cl1 1.0 0.25 0.294841 0.916155 1.0000\n Cl Cl2 1.0 0.25 0.2051590000000001 0.416155 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.7051590000000001 0.08384499999999999 1.0000\n Cl Cl4 1.0 0.7499999999999999 0.7948410000000004 0.583845 1.0000\n O O1 1.0 0.25 0.417537 0.7871789999999999 1.0000\n O O2 1.0 0.25 0.08246300000000004 0.287179 1.0000\n O O3 1.0 0.7499999999999999 0.5824630000000003 0.212821 1.0000\n O O4 1.0 0.7499999999999999 0.9175370000000003 0.712821 1.0000\n O O5 1.0 0.25 0.397499 0.052581 1.0000\n O O6 1.0 0.25 0.10250100000000004 0.552581 1.0000\n O O7 1.0 0.7499999999999999 0.6025010000000003 0.947419 1.0000\n O O8 1.0 0.7499999999999999 0.8974990000000003 0.44741899999999996 1.0000\n O O9 1.0 0.037098 0.17508 0.908452 1.0000\n O O10 1.0 0.462902 0.32492000000000015 0.408452 1.0000\n O O11 1.0 0.537098 0.8249200000000003 0.091548 1.0000\n O O12 1.0 0.962902 0.6750800000000001 0.591548 1.0000\n O O13 1.0 0.962902 0.8249200000000003 0.091548 1.0000\n O O14 1.0 0.537098 0.6750800000000001 0.591548 1.0000\n O O15 1.0 0.462902 0.17508 0.908452 1.0000\n O O16 1.0 0.037098 0.32492000000000015 0.408452 1.0000\n O O17 1.0 0.7499999999999999 0.18858100000000008 0.163618 1.0000\n O O18 1.0 0.7499999999999999 0.31141900000000006 0.663618 1.0000\n O O19 1.0 0.25 0.811419 0.836382 1.0000\n O O20 1.0 0.25 0.688581 0.336382 1.0000\n Gd Gd1 1.0 0.81140665 0.11144025000000003 0.20068774999999991 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13f744eb-c38c-48db-92bd-fd56a44a1edc", "mp_id": "mp-1523324", "action_prompt": "Insert a Si atom in the line between atoms at indices 0 and 4, and the inserted atom must be 2.31 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MnSnO6\n_chemical_formula_sum \"Sr2 Mn1 Sn1 O6\"\n_cell_length_a 5.63969519\n_cell_length_b 5.63969519\n_cell_length_c 5.639695189999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24999999999999997 0.24999999999999994 0.25 1.0000\n Sr Sr2 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7576838600000002 0.24231613999999999 0.24231614000000004 1.0000\n O O2 1.0 0.24231614 0.75768386 0.75768386 1.0000\n O O3 1.0 0.7576838600000002 0.24231613999999999 0.75768386 1.0000\n O O4 1.0 0.24231614 0.75768386 0.24231614000000004 1.0000\n O O5 1.0 0.7576838600000002 0.75768386 0.24231614000000004 1.0000\n O O6 1.0 0.24231614 0.24231613999999999 0.75768386 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MnSnO6Si\n_chemical_formula_sum \"Sr2 Mn1 Sn1 O6 Si1\"\n_cell_length_a 5.63969519\n_cell_length_b 5.63969519\n_cell_length_c 5.639695189999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24999999999999997 0.24999999999999994 0.25 1.0000\n Sr Sr2 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7576838600000002 0.24231613999999999 0.24231614000000004 1.0000\n O O2 1.0 0.24231614 0.75768386 0.75768386 1.0000\n O O3 1.0 0.7576838600000002 0.24231613999999999 0.75768386 1.0000\n O O4 1.0 0.24231614 0.75768386 0.24231614000000004 1.0000\n O O5 1.0 0.7576838600000002 0.75768386 0.24231614000000004 1.0000\n O O6 1.0 0.24231614 0.24231613999999999 0.75768386 1.0000\n Si Si1 1.0 0.6663007652000001 0.24369923479999994 0.24369923480000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65d77a26-7076-4569-801c-fdadcd9041ca", "mp_id": "mp-560156", "action_prompt": "Insert a Hg atom in the line between atoms at indices 20 and 6, and the inserted atom must be 3.40 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Tl4V4O16\n_chemical_formula_sum \"Sr4 Tl4 V4 O16\"\n_cell_length_a 5.955183\n_cell_length_b 7.66787\n_cell_length_c 10.189353\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9780640000000002 0.250777 0.705004 1.0000\n Sr Sr2 1.0 0.021936000000000004 0.7507769999999997 0.7949960000000001 1.0000\n Sr Sr3 1.0 0.521936 0.749223 0.205004 1.0000\n Sr Sr4 1.0 0.4780640000000001 0.24922299999999992 0.294996 1.0000\n Tl Tl1 1.0 0.480386 0.41452799999999984 0.922676 1.0000\n Tl Tl2 1.0 0.9803860000000001 0.08547199999999996 0.077324 1.0000\n Tl Tl3 1.0 0.519614 0.914528 0.577324 1.0000\n Tl Tl4 1.0 0.019614000000000003 0.585472 0.422676 1.0000\n V V1 1.0 0.514923 0.46823699999999985 0.581845 1.0000\n V V2 1.0 0.48507700000000004 0.9682369999999997 0.9181549999999999 1.0000\n V V3 1.0 0.014923 0.031763 0.41815499999999994 1.0000\n V V4 1.0 0.9850770000000002 0.5317629999999997 0.081845 1.0000\n O O1 1.0 0.239968 0.4910149999999998 0.163549 1.0000\n O O2 1.0 0.4985720000000001 0.05020999999999998 0.078796 1.0000\n O O3 1.0 0.746886 0.549628 0.667194 1.0000\n O O4 1.0 0.9985720000000002 0.44978999999999986 0.921204 1.0000\n O O5 1.0 0.253114 0.04962799999999998 0.832806 1.0000\n O O6 1.0 0.7399680000000001 0.008984999999999995 0.836451 1.0000\n O O7 1.0 0.260032 0.5089849999999997 0.663549 1.0000\n O O8 1.0 0.246886 0.9503719999999997 0.332806 1.0000\n O O9 1.0 0.4328190000000001 0.7468359999999997 0.934608 1.0000\n O O10 1.0 0.932819 0.753164 0.065392 1.0000\n O O11 1.0 0.760032 0.9910149999999996 0.336451 1.0000\n O O12 1.0 0.501428 0.55021 0.421204 1.0000\n O O13 1.0 0.7531140000000001 0.45037199999999983 0.167194 1.0000\n O O14 1.0 0.001428 0.94979 0.578796 1.0000\n O O15 1.0 0.067181 0.25316399999999983 0.43460799999999994 1.0000\n O O16 1.0 0.567181 0.24683599999999992 0.565392 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Tl4V4O16Hg\n_chemical_formula_sum \"Sr4 Tl4 V4 O16 Hg1\"\n_cell_length_a 5.955183\n_cell_length_b 7.66787\n_cell_length_c 10.189353\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9780640000000002 0.250777 0.705004 1.0000\n Sr Sr2 1.0 0.021936000000000004 0.7507769999999997 0.7949960000000001 1.0000\n Sr Sr3 1.0 0.521936 0.749223 0.205004 1.0000\n Sr Sr4 1.0 0.4780640000000001 0.24922299999999992 0.294996 1.0000\n Tl Tl1 1.0 0.480386 0.41452799999999984 0.922676 1.0000\n Tl Tl2 1.0 0.9803860000000001 0.08547199999999996 0.077324 1.0000\n Tl Tl3 1.0 0.519614 0.914528 0.577324 1.0000\n Tl Tl4 1.0 0.019614000000000003 0.585472 0.422676 1.0000\n V V1 1.0 0.514923 0.46823699999999985 0.581845 1.0000\n V V2 1.0 0.48507700000000004 0.9682369999999997 0.9181549999999999 1.0000\n V V3 1.0 0.014923 0.031763 0.41815499999999994 1.0000\n V V4 1.0 0.9850770000000002 0.5317629999999997 0.081845 1.0000\n O O1 1.0 0.239968 0.4910149999999998 0.163549 1.0000\n O O2 1.0 0.4985720000000001 0.05020999999999998 0.078796 1.0000\n O O3 1.0 0.746886 0.549628 0.667194 1.0000\n O O4 1.0 0.9985720000000002 0.44978999999999986 0.921204 1.0000\n O O5 1.0 0.253114 0.04962799999999998 0.832806 1.0000\n O O6 1.0 0.7399680000000001 0.008984999999999995 0.836451 1.0000\n O O7 1.0 0.260032 0.5089849999999997 0.663549 1.0000\n O O8 1.0 0.246886 0.9503719999999997 0.332806 1.0000\n O O9 1.0 0.4328190000000001 0.7468359999999997 0.934608 1.0000\n O O10 1.0 0.932819 0.753164 0.065392 1.0000\n O O11 1.0 0.760032 0.9910149999999996 0.336451 1.0000\n O O12 1.0 0.501428 0.55021 0.421204 1.0000\n O O13 1.0 0.7531140000000001 0.45037199999999983 0.167194 1.0000\n O O14 1.0 0.001428 0.94979 0.578796 1.0000\n O O15 1.0 0.067181 0.25316399999999983 0.43460799999999994 1.0000\n O O16 1.0 0.567181 0.24683599999999992 0.565392 1.0000\n Hg Hg1 1.0 0.508591035 0.8932311159999999 0.622699068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcab79ae-91bd-4f7f-a9f5-cfb0d6468cb3", "mp_id": "mp-33255", "action_prompt": "Insert a Pt atom in the line between atoms at indices 20 and 1, and the inserted atom must be 1.84 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni15O16\n_chemical_formula_sum \"Ni15 O16\"\n_cell_length_a 10.69415359\n_cell_length_b 10.69415359\n_cell_length_c 10.6941532\n_cell_angle_alpha 32.04801955\n_cell_angle_beta 32.04801954999999\n_cell_angle_gamma 32.04802247000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.24838499999999994 0.750439 0.248385 1.0000\n Ni Ni2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni3 1.0 0.751615 0.249561 0.751615 1.0000\n Ni Ni4 1.0 0.7516150000000001 0.7516149999999999 0.24956099999999998 1.0000\n Ni Ni5 1.0 0.24838499999999986 0.248385 0.750439 1.0000\n Ni Ni6 1.0 0.5 0.49999999999999983 0.4999999999999999 1.0000\n Ni Ni7 1.0 0.675620999999999 0.675621 0.675621 1.0000\n Ni Ni8 1.0 0.7504389999999999 0.24838500000000002 0.248385 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni10 1.0 0.2495610000000001 0.7516149999999999 0.751615 1.0000\n Ni Ni11 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni12 1.0 0.24392499999999995 0.24392500000000003 0.24392499999999998 1.0000\n Ni Ni13 1.0 0.7560749999999999 0.756075 0.756075 1.0000\n Ni Ni14 1.0 0.32437900000000003 0.324379 0.324379 1.0000\n Ni Ni15 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6136479999999999 0.613648 0.613648 1.0000\n O O2 1.0 0.879737 0.879737 0.374987 1.0000\n O O3 1.0 0.12455599999999989 0.12455600000000003 0.12455599999999999 1.0000\n O O4 1.0 0.37143299999999996 0.37143300000000007 0.8734399999999999 1.0000\n O O5 1.0 0.6250129999999999 0.120263 0.12026299999999998 1.0000\n O O6 1.0 0.12655999999999998 0.628567 0.628567 1.0000\n O O7 1.0 0.879737 0.37498700000000007 0.8797369999999999 1.0000\n O O8 1.0 0.37143299999999996 0.87344 0.371433 1.0000\n O O9 1.0 0.386352 0.386352 0.386352 1.0000\n O O10 1.0 0.8754440000000002 0.875444 0.8754439999999999 1.0000\n O O11 1.0 0.12026300000000008 0.120263 0.625013 1.0000\n O O12 1.0 0.628567 0.628567 0.12656 1.0000\n O O13 1.0 0.12026300000000009 0.625013 0.12026299999999998 1.0000\n O O14 1.0 0.37498699999999996 0.879737 0.8797369999999999 1.0000\n O O15 1.0 0.628567 0.12656 0.628567 1.0000\n O O16 1.0 0.8734400000000001 0.37143299999999996 0.371433 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni15O16Pt\n_chemical_formula_sum \"Ni15 O16 Pt1\"\n_cell_length_a 10.69415359\n_cell_length_b 10.69415359\n_cell_length_c 10.6941532\n_cell_angle_alpha 32.04801955\n_cell_angle_beta 32.04801954999999\n_cell_angle_gamma 32.04802247000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.24838499999999994 0.750439 0.248385 1.0000\n Ni Ni2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni3 1.0 0.751615 0.249561 0.751615 1.0000\n Ni Ni4 1.0 0.7516150000000001 0.7516149999999999 0.24956099999999998 1.0000\n Ni Ni5 1.0 0.24838499999999986 0.248385 0.750439 1.0000\n Ni Ni6 1.0 0.5 0.49999999999999983 0.4999999999999999 1.0000\n Ni Ni7 1.0 0.675620999999999 0.675621 0.675621 1.0000\n Ni Ni8 1.0 0.7504389999999999 0.24838500000000002 0.248385 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni10 1.0 0.2495610000000001 0.7516149999999999 0.751615 1.0000\n Ni Ni11 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni12 1.0 0.24392499999999995 0.24392500000000003 0.24392499999999998 1.0000\n Ni Ni13 1.0 0.7560749999999999 0.756075 0.756075 1.0000\n Ni Ni14 1.0 0.32437900000000003 0.324379 0.324379 1.0000\n Ni Ni15 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6136479999999999 0.613648 0.613648 1.0000\n O O2 1.0 0.879737 0.879737 0.374987 1.0000\n O O3 1.0 0.12455599999999989 0.12455600000000003 0.12455599999999999 1.0000\n O O4 1.0 0.37143299999999996 0.37143300000000007 0.8734399999999999 1.0000\n O O5 1.0 0.6250129999999999 0.120263 0.12026299999999998 1.0000\n O O6 1.0 0.12655999999999998 0.628567 0.628567 1.0000\n O O7 1.0 0.879737 0.37498700000000007 0.8797369999999999 1.0000\n O O8 1.0 0.37143299999999996 0.87344 0.371433 1.0000\n O O9 1.0 0.386352 0.386352 0.386352 1.0000\n O O10 1.0 0.8754440000000002 0.875444 0.8754439999999999 1.0000\n O O11 1.0 0.12026300000000008 0.120263 0.625013 1.0000\n O O12 1.0 0.628567 0.628567 0.12656 1.0000\n O O13 1.0 0.12026300000000009 0.625013 0.12026299999999998 1.0000\n O O14 1.0 0.37498699999999996 0.879737 0.8797369999999999 1.0000\n O O15 1.0 0.628567 0.12656 0.628567 1.0000\n O O16 1.0 0.8734400000000001 0.37143299999999996 0.371433 1.0000\n Pt Pt1 1.0 0.19826048000000016 0.5078821359999999 0.507882136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a393b43-f9a4-4fcd-bb15-49560d6f7cfa", "mp_id": "mp-752419", "action_prompt": "Insert a Sm atom in the line between atoms at indices 13 and 11, and the inserted atom must be 3.66 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca4I16\n_chemical_formula_sum \"Sr4 Ca4 I16\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca4I16Sm\n_chemical_formula_sum \"Sr4 Ca4 I16 Sm1\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n Sm Sm1 1.0 0.38374184400000005 0.20975782799999998 0.811374893 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33cd8d77-a299-4275-84c1-2f0c4edb01c4", "mp_id": "mp-570506", "action_prompt": "Insert a Ta atom in the line between atoms at indices 3 and 1, and the inserted atom must be 1.27 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4I8\n_chemical_formula_sum \"Zr4 I8\"\n_cell_length_a 3.77437288\n_cell_length_b 6.91824678\n_cell_length_c 15.61077985\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.48941501 0.0067354000000000025 1.0000\n Zr Zr2 1.0 0.0 0.8826530800000003 0.50058586 1.0000\n Zr Zr3 1.0 0.49999999999999994 0.11734692 0.0005858600000000003 1.0000\n Zr Zr4 1.0 0.49999999999999994 0.51058499 0.5067354 1.0000\n I I1 1.0 0.0 0.88363083 0.10853806 1.0000\n I I2 1.0 0.49999999999999994 0.77827704 0.36257773 1.0000\n I I3 1.0 0.0 0.22172296000000002 0.86257773 1.0000\n I I4 1.0 0.49999999999999994 0.7234923300000002 0.89919562 1.0000\n I I5 1.0 0.49999999999999994 0.11636917 0.60853806 1.0000\n I I6 1.0 0.49999999999999994 0.38432104 0.14466832 1.0000\n I I7 1.0 0.0 0.27650767 0.39919562 1.0000\n I I8 1.0 0.0 0.61567896 0.64466832 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4I8Ta\n_chemical_formula_sum \"Zr4 I8 Ta1\"\n_cell_length_a 3.77437288\n_cell_length_b 6.91824678\n_cell_length_c 15.61077985\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.48941501 0.0067354000000000025 1.0000\n Zr Zr2 1.0 0.0 0.8826530800000003 0.50058586 1.0000\n Zr Zr3 1.0 0.49999999999999994 0.11734692 0.0005858600000000003 1.0000\n Zr Zr4 1.0 0.49999999999999994 0.51058499 0.5067354 1.0000\n I I1 1.0 0.0 0.88363083 0.10853806 1.0000\n I I2 1.0 0.49999999999999994 0.77827704 0.36257773 1.0000\n I I3 1.0 0.0 0.22172296000000002 0.86257773 1.0000\n I I4 1.0 0.49999999999999994 0.7234923300000002 0.89919562 1.0000\n I I5 1.0 0.49999999999999994 0.11636917 0.60853806 1.0000\n I I6 1.0 0.49999999999999994 0.38432104 0.14466832 1.0000\n I I7 1.0 0.0 0.27650767 0.39919562 1.0000\n I I8 1.0 0.0 0.61567896 0.64466832 1.0000\n Ta Ta1 1.0 0.30099999999999993 0.6586680898200001 0.5042878830799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ad86d7e-c8d1-4764-abfc-03a33a4631d2", "mp_id": "mp-780431", "action_prompt": "Insert a Co atom in the line between atoms at indices 43 and 42, and the inserted atom must be 7.82 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8P8H16O40\n_chemical_formula_sum \"Li8 Fe8 P8 H16 O40\"\n_cell_length_a 5.156879\n_cell_length_b 10.022673\n_cell_length_c 16.99323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.474409 0.148535 0.694634 1.0000\n Li Li2 1.0 0.525591 0.148535 0.194634 1.0000\n Li Li3 1.0 0.10621600000000002 0.4205429999999999 0.9453880000000001 1.0000\n Li Li4 1.0 0.893784 0.4205429999999999 0.445388 1.0000\n Li Li5 1.0 0.525591 0.6485349999999999 0.305366 1.0000\n Li Li6 1.0 0.474409 0.6485349999999999 0.805366 1.0000\n Li Li7 1.0 0.10621600000000002 0.9205429999999998 0.554612 1.0000\n Li Li8 1.0 0.893784 0.9205429999999998 0.054612 1.0000\n Fe Fe1 1.0 0.47463299999999997 0.18207099999999998 0.502533 1.0000\n Fe Fe2 1.0 0.525367 0.18207099999999998 0.002533 1.0000\n Fe Fe3 1.0 0.9037610000000001 0.3960199999999999 0.251635 1.0000\n Fe Fe4 1.0 0.096239 0.3960199999999999 0.7516349999999999 1.0000\n Fe Fe5 1.0 0.47463299999999997 0.682071 0.997467 1.0000\n Fe Fe6 1.0 0.525367 0.682071 0.49746700000000005 1.0000\n Fe Fe7 1.0 0.096239 0.8960199999999998 0.748365 1.0000\n Fe Fe8 1.0 0.9037610000000001 0.8960199999999998 0.248365 1.0000\n P P1 1.0 0.007831 0.22917299999999996 0.094145 1.0000\n P P2 1.0 0.9921689999999999 0.22917299999999996 0.594145 1.0000\n P P3 1.0 0.4073069999999999 0.340929 0.343248 1.0000\n P P4 1.0 0.592693 0.340929 0.843248 1.0000\n P P5 1.0 0.007831 0.729173 0.405855 1.0000\n P P6 1.0 0.9921689999999999 0.729173 0.905855 1.0000\n P P7 1.0 0.592693 0.840929 0.656752 1.0000\n P P8 1.0 0.4073069999999999 0.840929 0.156752 1.0000\n H H1 1.0 0.067529 0.9937029999999999 0.378906 1.0000\n H H2 1.0 0.932471 0.9937029999999999 0.878906 1.0000\n H H3 1.0 0.610398 0.066 0.376579 1.0000\n H H4 1.0 0.38960199999999995 0.066 0.876579 1.0000\n H H5 1.0 0.181091 0.102042 0.315723 1.0000\n H H6 1.0 0.8189090000000001 0.102042 0.815723 1.0000\n H H7 1.0 0.708541 0.460146 0.059090000000000004 1.0000\n H H8 1.0 0.291459 0.460146 0.55909 1.0000\n H H9 1.0 0.067529 0.49370299999999995 0.121094 1.0000\n H H10 1.0 0.932471 0.49370299999999995 0.621094 1.0000\n H H11 1.0 0.38960199999999995 0.566 0.623421 1.0000\n H H12 1.0 0.610398 0.566 0.12342099999999999 1.0000\n H H13 1.0 0.8189090000000001 0.602042 0.684277 1.0000\n H H14 1.0 0.181091 0.602042 0.184277 1.0000\n H H15 1.0 0.708541 0.960146 0.44091 1.0000\n H H16 1.0 0.291459 0.960146 0.94091 1.0000\n O O1 1.0 0.566641 0.025375999999999996 0.427594 1.0000\n O O2 1.0 0.433359 0.025375999999999996 0.927594 1.0000\n O O3 1.0 0.034669 0.037736 0.327551 1.0000\n O O4 1.0 0.9653310000000002 0.037736 0.827551 1.0000\n O O5 1.0 0.864272 0.116868 0.047159 1.0000\n O O6 1.0 0.135728 0.116868 0.547159 1.0000\n O O7 1.0 0.300841 0.19645399999999993 0.10135 1.0000\n O O8 1.0 0.699159 0.19645399999999993 0.60135 1.0000\n O O9 1.0 0.575622 0.204219 0.80106 1.0000\n O O10 1.0 0.424378 0.204219 0.30106 1.0000\n O O11 1.0 0.882114 0.236427 0.177551 1.0000\n O O12 1.0 0.117886 0.236427 0.6775509999999999 1.0000\n O O13 1.0 0.463858 0.33306099999999994 0.926449 1.0000\n O O14 1.0 0.536142 0.33306099999999994 0.426449 1.0000\n O O15 1.0 0.970321 0.36337 0.049492 1.0000\n O O16 1.0 0.029679 0.36337 0.549492 1.0000\n O O17 1.0 0.117785 0.382106 0.351371 1.0000\n O O18 1.0 0.8822149999999999 0.382106 0.851371 1.0000\n O O19 1.0 0.555187 0.449631 0.294854 1.0000\n O O20 1.0 0.44481300000000007 0.449631 0.794854 1.0000\n O O21 1.0 0.433359 0.525376 0.572406 1.0000\n O O22 1.0 0.566641 0.525376 0.072406 1.0000\n O O23 1.0 0.9653310000000002 0.5377359999999999 0.672449 1.0000\n O O24 1.0 0.034669 0.5377359999999999 0.172449 1.0000\n O O25 1.0 0.135728 0.6168679999999999 0.952841 1.0000\n O O26 1.0 0.864272 0.6168679999999999 0.452841 1.0000\n O O27 1.0 0.699159 0.696454 0.8986499999999997 1.0000\n O O28 1.0 0.300841 0.696454 0.39865 1.0000\n O O29 1.0 0.424378 0.7042189999999999 0.19894 1.0000\n O O30 1.0 0.575622 0.7042189999999999 0.69894 1.0000\n O O31 1.0 0.117886 0.736427 0.822449 1.0000\n O O32 1.0 0.882114 0.736427 0.322449 1.0000\n O O33 1.0 0.463858 0.8330609999999999 0.573551 1.0000\n O O34 1.0 0.536142 0.8330609999999999 0.073551 1.0000\n O O35 1.0 0.970321 0.86337 0.45050799999999996 1.0000\n O O36 1.0 0.029679 0.86337 0.9505079999999999 1.0000\n O O37 1.0 0.8822149999999999 0.882106 0.648629 1.0000\n O O38 1.0 0.117785 0.882106 0.148629 1.0000\n O O39 1.0 0.44481300000000007 0.949631 0.705146 1.0000\n O O40 1.0 0.555187 0.949631 0.205146 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8P8H16O40Co\n_chemical_formula_sum \"Li8 Fe8 P8 H16 O40 Co1\"\n_cell_length_a 5.156879\n_cell_length_b 10.022673\n_cell_length_c 16.99323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.474409 0.148535 0.694634 1.0000\n Li Li2 1.0 0.525591 0.148535 0.194634 1.0000\n Li Li3 1.0 0.10621600000000002 0.4205429999999999 0.9453880000000001 1.0000\n Li Li4 1.0 0.893784 0.4205429999999999 0.445388 1.0000\n Li Li5 1.0 0.525591 0.6485349999999999 0.305366 1.0000\n Li Li6 1.0 0.474409 0.6485349999999999 0.805366 1.0000\n Li Li7 1.0 0.10621600000000002 0.9205429999999998 0.554612 1.0000\n Li Li8 1.0 0.893784 0.9205429999999998 0.054612 1.0000\n Fe Fe1 1.0 0.47463299999999997 0.18207099999999998 0.502533 1.0000\n Fe Fe2 1.0 0.525367 0.18207099999999998 0.002533 1.0000\n Fe Fe3 1.0 0.9037610000000001 0.3960199999999999 0.251635 1.0000\n Fe Fe4 1.0 0.096239 0.3960199999999999 0.7516349999999999 1.0000\n Fe Fe5 1.0 0.47463299999999997 0.682071 0.997467 1.0000\n Fe Fe6 1.0 0.525367 0.682071 0.49746700000000005 1.0000\n Fe Fe7 1.0 0.096239 0.8960199999999998 0.748365 1.0000\n Fe Fe8 1.0 0.9037610000000001 0.8960199999999998 0.248365 1.0000\n P P1 1.0 0.007831 0.22917299999999996 0.094145 1.0000\n P P2 1.0 0.9921689999999999 0.22917299999999996 0.594145 1.0000\n P P3 1.0 0.4073069999999999 0.340929 0.343248 1.0000\n P P4 1.0 0.592693 0.340929 0.843248 1.0000\n P P5 1.0 0.007831 0.729173 0.405855 1.0000\n P P6 1.0 0.9921689999999999 0.729173 0.905855 1.0000\n P P7 1.0 0.592693 0.840929 0.656752 1.0000\n P P8 1.0 0.4073069999999999 0.840929 0.156752 1.0000\n H H1 1.0 0.067529 0.9937029999999999 0.378906 1.0000\n H H2 1.0 0.932471 0.9937029999999999 0.878906 1.0000\n H H3 1.0 0.610398 0.066 0.376579 1.0000\n H H4 1.0 0.38960199999999995 0.066 0.876579 1.0000\n H H5 1.0 0.181091 0.102042 0.315723 1.0000\n H H6 1.0 0.8189090000000001 0.102042 0.815723 1.0000\n H H7 1.0 0.708541 0.460146 0.059090000000000004 1.0000\n H H8 1.0 0.291459 0.460146 0.55909 1.0000\n H H9 1.0 0.067529 0.49370299999999995 0.121094 1.0000\n H H10 1.0 0.932471 0.49370299999999995 0.621094 1.0000\n H H11 1.0 0.38960199999999995 0.566 0.623421 1.0000\n H H12 1.0 0.610398 0.566 0.12342099999999999 1.0000\n H H13 1.0 0.8189090000000001 0.602042 0.684277 1.0000\n H H14 1.0 0.181091 0.602042 0.184277 1.0000\n H H15 1.0 0.708541 0.960146 0.44091 1.0000\n H H16 1.0 0.291459 0.960146 0.94091 1.0000\n O O1 1.0 0.566641 0.025375999999999996 0.427594 1.0000\n O O2 1.0 0.433359 0.025375999999999996 0.927594 1.0000\n O O3 1.0 0.034669 0.037736 0.327551 1.0000\n O O4 1.0 0.9653310000000002 0.037736 0.827551 1.0000\n O O5 1.0 0.864272 0.116868 0.047159 1.0000\n O O6 1.0 0.135728 0.116868 0.547159 1.0000\n O O7 1.0 0.300841 0.19645399999999993 0.10135 1.0000\n O O8 1.0 0.699159 0.19645399999999993 0.60135 1.0000\n O O9 1.0 0.575622 0.204219 0.80106 1.0000\n O O10 1.0 0.424378 0.204219 0.30106 1.0000\n O O11 1.0 0.882114 0.236427 0.177551 1.0000\n O O12 1.0 0.117886 0.236427 0.6775509999999999 1.0000\n O O13 1.0 0.463858 0.33306099999999994 0.926449 1.0000\n O O14 1.0 0.536142 0.33306099999999994 0.426449 1.0000\n O O15 1.0 0.970321 0.36337 0.049492 1.0000\n O O16 1.0 0.029679 0.36337 0.549492 1.0000\n O O17 1.0 0.117785 0.382106 0.351371 1.0000\n O O18 1.0 0.8822149999999999 0.382106 0.851371 1.0000\n O O19 1.0 0.555187 0.449631 0.294854 1.0000\n O O20 1.0 0.44481300000000007 0.449631 0.794854 1.0000\n O O21 1.0 0.433359 0.525376 0.572406 1.0000\n O O22 1.0 0.566641 0.525376 0.072406 1.0000\n O O23 1.0 0.9653310000000002 0.5377359999999999 0.672449 1.0000\n O O24 1.0 0.034669 0.5377359999999999 0.172449 1.0000\n O O25 1.0 0.135728 0.6168679999999999 0.952841 1.0000\n O O26 1.0 0.864272 0.6168679999999999 0.452841 1.0000\n O O27 1.0 0.699159 0.696454 0.8986499999999997 1.0000\n O O28 1.0 0.300841 0.696454 0.39865 1.0000\n O O29 1.0 0.424378 0.7042189999999999 0.19894 1.0000\n O O30 1.0 0.575622 0.7042189999999999 0.69894 1.0000\n O O31 1.0 0.117886 0.736427 0.822449 1.0000\n O O32 1.0 0.882114 0.736427 0.322449 1.0000\n O O33 1.0 0.463858 0.8330609999999999 0.573551 1.0000\n O O34 1.0 0.536142 0.8330609999999999 0.073551 1.0000\n O O35 1.0 0.970321 0.86337 0.45050799999999996 1.0000\n O O36 1.0 0.029679 0.86337 0.9505079999999999 1.0000\n O O37 1.0 0.8822149999999999 0.882106 0.648629 1.0000\n O O38 1.0 0.117785 0.882106 0.148629 1.0000\n O O39 1.0 0.44481300000000007 0.949631 0.705146 1.0000\n O O40 1.0 0.555187 0.949631 0.205146 1.0000\n Co Co1 1.0 0.219870738 0.037736 0.42705099999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c78b667b-e129-4869-a9d0-3357d80fbcd6", "mp_id": "mp-1225649", "action_prompt": "Insert a Os atom in the line between atoms at indices 4 and 11, and the inserted atom must be 6.67 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Al4Fe4\n_chemical_formula_sum \"Er4 Al4 Fe4\"\n_cell_length_a 5.31253061\n_cell_length_b 5.31253061\n_cell_length_c 8.71620123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.32671753999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6663069599999999 0.33369304 0.30425929 1.0000\n Er Er2 1.0 0.33116709 0.66883291 0.1761653 1.0000\n Er Er3 1.0 0.33116709 0.66883291 0.8238347 1.0000\n Er Er4 1.0 0.6663069599999999 0.33369304 0.69574071 1.0000\n Al Al1 1.0 0.004397110000000038 0.9956028900000001 0.23691624 1.0000\n Al Al2 1.0 0.004397110000000038 0.9956028900000001 0.76308376 1.0000\n Al Al3 1.0 0.65980474 0.83388848 0.4999999999999999 1.0000\n Al Al4 1.0 0.16611152 0.34019526 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.16513814000000013 0.83486186 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.35555435 0.1777063 0.0 1.0000\n Fe Fe3 1.0 0.8222937000000001 0.64444565 0.0 1.0000\n Fe Fe4 1.0 0.82717023 0.17282977000000005 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Al4Fe4Os\n_chemical_formula_sum \"Er4 Al4 Fe4 Os1\"\n_cell_length_a 5.31253061\n_cell_length_b 5.31253061\n_cell_length_c 8.71620123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.32671753999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6663069599999999 0.33369304 0.30425929 1.0000\n Er Er2 1.0 0.33116709 0.66883291 0.1761653 1.0000\n Er Er3 1.0 0.33116709 0.66883291 0.8238347 1.0000\n Er Er4 1.0 0.6663069599999999 0.33369304 0.69574071 1.0000\n Al Al1 1.0 0.004397110000000038 0.9956028900000001 0.23691624 1.0000\n Al Al2 1.0 0.004397110000000038 0.9956028900000001 0.76308376 1.0000\n Al Al3 1.0 0.65980474 0.83388848 0.4999999999999999 1.0000\n Al Al4 1.0 0.16611152 0.34019526 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.16513814000000013 0.83486186 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.35555435 0.1777063 0.0 1.0000\n Fe Fe3 1.0 0.8222937000000001 0.64444565 0.0 1.0000\n Fe Fe4 1.0 0.82717023 0.17282977000000005 0.0 1.0000\n Os Os1 1.0 0.7062225813599999 0.2937774186400001 0.03482668728 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa434a2f-f14e-4c9f-878c-9dc230906f63", "mp_id": "mp-1306670", "action_prompt": "Insert a Tc atom in the line between atoms at indices 28 and 16, and the inserted atom must be 2.64 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Ti2Ni6O16\n_chemical_formula_sum \"Li6 Ti2 Ni6 O16\"\n_cell_length_a 5.8156342\n_cell_length_b 5.870601\n_cell_length_c 10.035355149999997\n_cell_angle_alpha 88.64157279999999\n_cell_angle_beta 106.33273585\n_cell_angle_gamma 118.96438166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000610000000001 0.2499840000000001 0.7500160000000001 1.0000\n Li Li2 1.0 0.49995699999999993 0.749841 0.24999100000000002 1.0000\n Li Li3 1.0 0.4995900000000001 0.999996 0.4997670000000001 1.0000\n Li Li4 1.0 0.500377 0.499807 0.000285 1.0000\n Li Li5 1.0 0.499911 0.249883 0.249982 1.0000\n Li Li6 1.0 0.49998600000000004 0.749963 0.750034 1.0000\n Ti Ti1 1.0 0.000178 0.000104 0.0 1.0000\n Ti Ti2 1.0 0.9997950000000001 0.49981300000000006 0.500025 1.0000\n Ni Ni1 1.0 5.900000000015106e-05 0.2500900000000001 0.7500060000000002 1.0000\n Ni Ni2 1.0 1.2999999999997692e-05 0.249984 0.250016 1.0000\n Ni Ni3 1.0 3.200000000010005e-05 0.7501070000000002 0.7499510000000001 1.0000\n Ni Ni4 1.0 0.999934 0.749943 0.250005 1.0000\n Ni Ni5 1.0 0.999636 0.9998860000000002 0.499912 1.0000\n Ni Ni6 1.0 0.0003690000000000035 0.500147 4.6e-05 1.0000\n O O1 1.0 0.22053100000000028 0.8449240000000001 0.625123 1.0000\n O O2 1.0 0.22092400000000006 0.345111 0.12528400000000003 1.0000\n O O3 1.0 0.779586 0.655226 0.874825 1.0000\n O O4 1.0 0.7790360000000001 0.15490900000000002 0.374704 1.0000\n O O5 1.0 0.203541 0.087839 0.353649 1.0000\n O O6 1.0 0.203821 0.588082 0.853551 1.0000\n O O7 1.0 0.796339 0.41212 0.146332 1.0000\n O O8 1.0 0.796227 0.912143 0.6464290000000003 1.0000\n O O9 1.0 0.22926800000000003 0.13928400000000005 0.873164 1.0000\n O O10 1.0 0.22884400000000002 0.638832 0.373142 1.0000\n O O11 1.0 0.220045 0.364644 0.627726 1.0000\n O O12 1.0 0.2202230000000001 0.8647490000000002 0.127852 1.0000\n O O13 1.0 0.7800760000000001 0.13544800000000004 0.872301 1.0000\n O O14 1.0 0.7797090000000002 0.6351740000000002 0.37218800000000013 1.0000\n O O15 1.0 0.770825 0.360859 0.626846 1.0000\n O O16 1.0 0.771108 0.86111 0.12684900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Ti2Ni6O16Tc\n_chemical_formula_sum \"Li6 Ti2 Ni6 O16 Tc1\"\n_cell_length_a 5.8156342\n_cell_length_b 5.870601\n_cell_length_c 10.035355149999997\n_cell_angle_alpha 88.64157279999999\n_cell_angle_beta 106.33273585\n_cell_angle_gamma 118.96438166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000610000000001 0.2499840000000001 0.7500160000000001 1.0000\n Li Li2 1.0 0.49995699999999993 0.749841 0.24999100000000002 1.0000\n Li Li3 1.0 0.4995900000000001 0.999996 0.4997670000000001 1.0000\n Li Li4 1.0 0.500377 0.499807 0.000285 1.0000\n Li Li5 1.0 0.499911 0.249883 0.249982 1.0000\n Li Li6 1.0 0.49998600000000004 0.749963 0.750034 1.0000\n Ti Ti1 1.0 0.000178 0.000104 0.0 1.0000\n Ti Ti2 1.0 0.9997950000000001 0.49981300000000006 0.500025 1.0000\n Ni Ni1 1.0 5.900000000015106e-05 0.2500900000000001 0.7500060000000002 1.0000\n Ni Ni2 1.0 1.2999999999997692e-05 0.249984 0.250016 1.0000\n Ni Ni3 1.0 3.200000000010005e-05 0.7501070000000002 0.7499510000000001 1.0000\n Ni Ni4 1.0 0.999934 0.749943 0.250005 1.0000\n Ni Ni5 1.0 0.999636 0.9998860000000002 0.499912 1.0000\n Ni Ni6 1.0 0.0003690000000000035 0.500147 4.6e-05 1.0000\n O O1 1.0 0.22053100000000028 0.8449240000000001 0.625123 1.0000\n O O2 1.0 0.22092400000000006 0.345111 0.12528400000000003 1.0000\n O O3 1.0 0.779586 0.655226 0.874825 1.0000\n O O4 1.0 0.7790360000000001 0.15490900000000002 0.374704 1.0000\n O O5 1.0 0.203541 0.087839 0.353649 1.0000\n O O6 1.0 0.203821 0.588082 0.853551 1.0000\n O O7 1.0 0.796339 0.41212 0.146332 1.0000\n O O8 1.0 0.796227 0.912143 0.6464290000000003 1.0000\n O O9 1.0 0.22926800000000003 0.13928400000000005 0.873164 1.0000\n O O10 1.0 0.22884400000000002 0.638832 0.373142 1.0000\n O O11 1.0 0.220045 0.364644 0.627726 1.0000\n O O12 1.0 0.2202230000000001 0.8647490000000002 0.127852 1.0000\n O O13 1.0 0.7800760000000001 0.13544800000000004 0.872301 1.0000\n O O14 1.0 0.7797090000000002 0.6351740000000002 0.37218800000000013 1.0000\n O O15 1.0 0.770825 0.360859 0.626846 1.0000\n O O16 1.0 0.771108 0.86111 0.12684900000000002 1.0000\n Tc Tc1 1.0 0.7784470699999999 0.6169582899999999 0.8425877299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f56a78f6-18e5-4038-856c-d8323aedf1e0", "mp_id": "mp-1027965", "action_prompt": "Insert a Rb atom in the line between atoms at indices 4 and 7, and the inserted atom must be 0.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum \"Y1 Mg14 Ga1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14GaRb\n_chemical_formula_sum \"Y1 Mg14 Ga1 Rb1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n Rb Rb1 1.0 0.5895011364599999 0.29735636918 0.5682577467400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd6173b5-712d-4ac5-9935-82883d84c34e", "mp_id": "mp-29778", "action_prompt": "Insert a Ho atom in the line between atoms at indices 0 and 5, and the inserted atom must be 3.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8Ge14\n_chemical_formula_sum \"Nd8 Ge14\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8Ge14Ho\n_chemical_formula_sum \"Nd8 Ge14 Ho1\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n Ho Ho1 1.0 0.25973178773999994 0.26225240666 0.4387655506199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5168921e-1542-4e59-8bd4-9f739f73b47a", "mp_id": "mp-762220", "action_prompt": "Insert a Cl atom in the line between atoms at indices 33 and 53, and the inserted atom must be 2.27 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cu8P8O32\n_chemical_formula_sum \"Li8 Cu8 P8 O32\"\n_cell_length_a 5.471277\n_cell_length_b 7.589947\n_cell_length_c 15.418015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.363325 0.19404499999999994 0.48748900000000017 1.0000\n Li Li2 1.0 0.863325 0.19404499999999994 0.012511000000000001 1.0000\n Li Li3 1.0 0.363325 0.305955 0.9874890000000003 1.0000\n Li Li4 1.0 0.863325 0.305955 0.512511 1.0000\n Li Li5 1.0 0.136675 0.6940449999999997 0.48748900000000017 1.0000\n Li Li6 1.0 0.636675 0.6940449999999997 0.012511000000000001 1.0000\n Li Li7 1.0 0.636675 0.8059549999999996 0.512511 1.0000\n Li Li8 1.0 0.136675 0.8059549999999996 0.9874890000000003 1.0000\n Cu Cu1 1.0 0.898562 0.12935499999999991 0.18961200000000009 1.0000\n Cu Cu2 1.0 0.398562 0.12935499999999991 0.31038800000000016 1.0000\n Cu Cu3 1.0 0.898562 0.37064499999999984 0.6896120000000003 1.0000\n Cu Cu4 1.0 0.398562 0.37064499999999984 0.810388 1.0000\n Cu Cu5 1.0 0.601438 0.629355 0.18961200000000009 1.0000\n Cu Cu6 1.0 0.10143799999999999 0.629355 0.31038800000000016 1.0000\n Cu Cu7 1.0 0.601438 0.8706449999999997 0.6896120000000003 1.0000\n Cu Cu8 1.0 0.10143799999999999 0.8706449999999997 0.810388 1.0000\n P P1 1.0 0.111017 0.991298 0.62071 1.0000\n P P2 1.0 0.611017 0.991298 0.8792900000000003 1.0000\n P P3 1.0 0.111017 0.508702 0.12071 1.0000\n P P4 1.0 0.611017 0.508702 0.37929 1.0000\n P P5 1.0 0.388983 0.49129799999999985 0.62071 1.0000\n P P6 1.0 0.888983 0.49129799999999985 0.8792900000000003 1.0000\n P P7 1.0 0.388983 0.008701999999999994 0.12071 1.0000\n P P8 1.0 0.888983 0.008701999999999994 0.37929 1.0000\n O O1 1.0 0.22142300000000004 0.03879399999999998 0.042786 1.0000\n O O2 1.0 0.721423 0.03879399999999998 0.4572140000000002 1.0000\n O O3 1.0 0.764236 0.9721989999999998 0.791053 1.0000\n O O4 1.0 0.264236 0.9721989999999998 0.7089470000000001 1.0000\n O O5 1.0 0.596246 0.149238 0.12051400000000004 1.0000\n O O6 1.0 0.09624599999999998 0.149238 0.379486 1.0000\n O O7 1.0 0.008328 0.180395 0.616254 1.0000\n O O8 1.0 0.508328 0.180395 0.8837460000000004 1.0000\n O O9 1.0 0.008328 0.3196049999999998 0.11625400000000004 1.0000\n O O10 1.0 0.508328 0.3196049999999998 0.383746 1.0000\n O O11 1.0 0.596246 0.350762 0.6205140000000003 1.0000\n O O12 1.0 0.09624599999999998 0.350762 0.879486 1.0000\n O O13 1.0 0.764236 0.527801 0.291053 1.0000\n O O14 1.0 0.264236 0.527801 0.208947 1.0000\n O O15 1.0 0.22142300000000004 0.461206 0.5427860000000003 1.0000\n O O16 1.0 0.721423 0.461206 0.957214 1.0000\n O O17 1.0 0.7785769999999999 0.5387939999999997 0.4572140000000002 1.0000\n O O18 1.0 0.278577 0.5387939999999997 0.042786 1.0000\n O O19 1.0 0.7357639999999999 0.4721989999999998 0.791053 1.0000\n O O20 1.0 0.235764 0.4721989999999998 0.7089470000000001 1.0000\n O O21 1.0 0.903754 0.649238 0.12051400000000004 1.0000\n O O22 1.0 0.403754 0.649238 0.379486 1.0000\n O O23 1.0 0.49167200000000005 0.6803949999999999 0.616254 1.0000\n O O24 1.0 0.991672 0.6803949999999999 0.8837460000000004 1.0000\n O O25 1.0 0.49167200000000005 0.819605 0.11625400000000004 1.0000\n O O26 1.0 0.991672 0.819605 0.383746 1.0000\n O O27 1.0 0.903754 0.8507619999999997 0.6205140000000003 1.0000\n O O28 1.0 0.403754 0.8507619999999997 0.879486 1.0000\n O O29 1.0 0.7357639999999999 0.02780099999999999 0.291053 1.0000\n O O30 1.0 0.235764 0.02780099999999999 0.208947 1.0000\n O O31 1.0 0.278577 0.9612059999999997 0.5427860000000003 1.0000\n O O32 1.0 0.7785769999999999 0.9612059999999997 0.957214 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cu8P8O32Cl\n_chemical_formula_sum \"Li8 Cu8 P8 O32 Cl1\"\n_cell_length_a 5.471277\n_cell_length_b 7.589947\n_cell_length_c 15.418015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.363325 0.19404499999999994 0.48748900000000017 1.0000\n Li Li2 1.0 0.863325 0.19404499999999994 0.012511000000000001 1.0000\n Li Li3 1.0 0.363325 0.305955 0.9874890000000003 1.0000\n Li Li4 1.0 0.863325 0.305955 0.512511 1.0000\n Li Li5 1.0 0.136675 0.6940449999999997 0.48748900000000017 1.0000\n Li Li6 1.0 0.636675 0.6940449999999997 0.012511000000000001 1.0000\n Li Li7 1.0 0.636675 0.8059549999999996 0.512511 1.0000\n Li Li8 1.0 0.136675 0.8059549999999996 0.9874890000000003 1.0000\n Cu Cu1 1.0 0.898562 0.12935499999999991 0.18961200000000009 1.0000\n Cu Cu2 1.0 0.398562 0.12935499999999991 0.31038800000000016 1.0000\n Cu Cu3 1.0 0.898562 0.37064499999999984 0.6896120000000003 1.0000\n Cu Cu4 1.0 0.398562 0.37064499999999984 0.810388 1.0000\n Cu Cu5 1.0 0.601438 0.629355 0.18961200000000009 1.0000\n Cu Cu6 1.0 0.10143799999999999 0.629355 0.31038800000000016 1.0000\n Cu Cu7 1.0 0.601438 0.8706449999999997 0.6896120000000003 1.0000\n Cu Cu8 1.0 0.10143799999999999 0.8706449999999997 0.810388 1.0000\n P P1 1.0 0.111017 0.991298 0.62071 1.0000\n P P2 1.0 0.611017 0.991298 0.8792900000000003 1.0000\n P P3 1.0 0.111017 0.508702 0.12071 1.0000\n P P4 1.0 0.611017 0.508702 0.37929 1.0000\n P P5 1.0 0.388983 0.49129799999999985 0.62071 1.0000\n P P6 1.0 0.888983 0.49129799999999985 0.8792900000000003 1.0000\n P P7 1.0 0.388983 0.008701999999999994 0.12071 1.0000\n P P8 1.0 0.888983 0.008701999999999994 0.37929 1.0000\n O O1 1.0 0.22142300000000004 0.03879399999999998 0.042786 1.0000\n O O2 1.0 0.721423 0.03879399999999998 0.4572140000000002 1.0000\n O O3 1.0 0.764236 0.9721989999999998 0.791053 1.0000\n O O4 1.0 0.264236 0.9721989999999998 0.7089470000000001 1.0000\n O O5 1.0 0.596246 0.149238 0.12051400000000004 1.0000\n O O6 1.0 0.09624599999999998 0.149238 0.379486 1.0000\n O O7 1.0 0.008328 0.180395 0.616254 1.0000\n O O8 1.0 0.508328 0.180395 0.8837460000000004 1.0000\n O O9 1.0 0.008328 0.3196049999999998 0.11625400000000004 1.0000\n O O10 1.0 0.508328 0.3196049999999998 0.383746 1.0000\n O O11 1.0 0.596246 0.350762 0.6205140000000003 1.0000\n O O12 1.0 0.09624599999999998 0.350762 0.879486 1.0000\n O O13 1.0 0.764236 0.527801 0.291053 1.0000\n O O14 1.0 0.264236 0.527801 0.208947 1.0000\n O O15 1.0 0.22142300000000004 0.461206 0.5427860000000003 1.0000\n O O16 1.0 0.721423 0.461206 0.957214 1.0000\n O O17 1.0 0.7785769999999999 0.5387939999999997 0.4572140000000002 1.0000\n O O18 1.0 0.278577 0.5387939999999997 0.042786 1.0000\n O O19 1.0 0.7357639999999999 0.4721989999999998 0.791053 1.0000\n O O20 1.0 0.235764 0.4721989999999998 0.7089470000000001 1.0000\n O O21 1.0 0.903754 0.649238 0.12051400000000004 1.0000\n O O22 1.0 0.403754 0.649238 0.379486 1.0000\n O O23 1.0 0.49167200000000005 0.6803949999999999 0.616254 1.0000\n O O24 1.0 0.991672 0.6803949999999999 0.8837460000000004 1.0000\n O O25 1.0 0.49167200000000005 0.819605 0.11625400000000004 1.0000\n O O26 1.0 0.991672 0.819605 0.383746 1.0000\n O O27 1.0 0.903754 0.8507619999999997 0.6205140000000003 1.0000\n O O28 1.0 0.403754 0.8507619999999997 0.879486 1.0000\n O O29 1.0 0.7357639999999999 0.02780099999999999 0.291053 1.0000\n O O30 1.0 0.235764 0.02780099999999999 0.208947 1.0000\n O O31 1.0 0.278577 0.9612059999999997 0.5427860000000003 1.0000\n O O32 1.0 0.7785769999999999 0.9612059999999997 0.957214 1.0000\n Cl Cl1 1.0 0.345062164 0.14481440399999992 0.27904139899999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bcd3b413-4624-4de4-b873-1c40b3c96cd5", "mp_id": "mp-530303", "action_prompt": "Insert a F atom in the line between atoms at indices 26 and 36, and the inserted atom must be 3.90 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Ga16O32\n_chemical_formula_sum \"Mg8 Ga16 O32\"\n_cell_length_a 5.93530032\n_cell_length_b 5.93530032\n_cell_length_c 19.652703019999997\n_cell_angle_alpha 81.47070874\n_cell_angle_beta 81.47070874\n_cell_angle_gamma 60.480380989999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.00574200000000005 0.005741999999999999 0.9987799999999999 1.0000\n Mg Mg2 1.0 0.254911 0.254911 0.252327 1.0000\n Mg Mg3 1.0 0.783327 0.783327 0.156553 1.0000\n Mg Mg4 1.0 0.031657 0.031657 0.407577 1.0000\n Mg Mg5 1.0 0.28128 0.2812799999999999 0.656373 1.0000\n Mg Mg6 1.0 0.155776 0.155776 0.531795 1.0000\n Mg Mg7 1.0 0.5327860000000004 0.532786 0.905298 1.0000\n Mg Mg8 1.0 0.40598200000000007 0.405982 0.781382 1.0000\n Ga Ga1 1.0 0.3058209999999999 0.305821 0.061575 1.0000\n Ga Ga2 1.0 0.55556 0.55556 0.311615 1.0000\n Ga Ga3 1.0 0.507173 0.507173 0.499705 1.0000\n Ga Ga4 1.0 0.657229 0.657229 0.027978 1.0000\n Ga Ga5 1.0 0.785067 0.271995 0.156664 1.0000\n Ga Ga6 1.0 0.271995 0.785067 0.156664 1.0000\n Ga Ga7 1.0 0.7580200000000002 0.75802 0.746327 1.0000\n Ga Ga8 1.0 0.9066940000000003 0.906694 0.278423 1.0000\n Ga Ga9 1.0 0.8046520000000003 0.8046520000000001 0.565329 1.0000\n Ga Ga10 1.0 0.03259899999999995 0.526325 0.408022 1.0000\n Ga Ga11 1.0 0.5263250000000003 0.03259900000000001 0.408022 1.0000\n Ga Ga12 1.0 0.054942 0.054941999999999984 0.814722 1.0000\n Ga Ga13 1.0 0.281441 0.780916 0.656517 1.0000\n Ga Ga14 1.0 0.7809159999999999 0.28144100000000005 0.656517 1.0000\n Ga Ga15 1.0 0.5336649999999998 0.02700199999999999 0.905352 1.0000\n Ga Ga16 1.0 0.027002000000000092 0.5336649999999998 0.905352 1.0000\n O O1 1.0 0.9464000000000001 0.47388900000000006 0.094545 1.0000\n O O2 1.0 0.5913770000000004 0.591377 0.213246 1.0000\n O O3 1.0 0.47388900000000017 0.9464 0.094545 1.0000\n O O4 1.0 0.47520000000000007 0.4752 0.094883 1.0000\n O O5 1.0 0.19590799999999992 0.724372 0.344611 1.0000\n O O6 1.0 0.08447300000000002 0.08447300000000003 0.216747 1.0000\n O O7 1.0 0.840217 0.8402170000000001 0.46439199999999997 1.0000\n O O8 1.0 0.724372 0.195908 0.344611 1.0000\n O O9 1.0 0.08780699999999993 0.6234650000000002 0.21754499999999996 1.0000\n O O10 1.0 0.9724870000000001 0.972487 0.10065699999999998 1.0000\n O O11 1.0 0.7254460000000003 0.7254460000000003 0.344723 1.0000\n O O12 1.0 0.6234650000000002 0.08780700000000001 0.21754499999999996 1.0000\n O O13 1.0 0.34192 0.34192 0.46692999999999996 1.0000\n O O14 1.0 0.45023500000000005 0.9688390000000001 0.596813 1.0000\n O O15 1.0 0.09110500000000003 0.091105 0.715072 1.0000\n O O16 1.0 0.9688389999999991 0.450235 0.596813 1.0000\n O O17 1.0 0.34415300000000004 0.858427 0.4668419999999999 1.0000\n O O18 1.0 0.22174100000000008 0.22174100000000002 0.355003 1.0000\n O O19 1.0 0.9724350000000003 0.9724350000000002 0.596921 1.0000\n O O20 1.0 0.858427 0.34415299999999993 0.4668419999999999 1.0000\n O O21 1.0 0.5895700000000003 0.5895700000000001 0.715328 1.0000\n O O22 1.0 0.7010179999999999 0.21787900000000004 0.847041 1.0000\n O O23 1.0 0.34201100000000006 0.342011 0.9639860000000001 1.0000\n O O24 1.0 0.5935660000000001 0.113219 0.715476 1.0000\n O O25 1.0 0.217879 0.7010180000000001 0.847041 1.0000\n O O26 1.0 0.471356 0.471356 0.598471 1.0000\n O O27 1.0 0.22177000000000005 0.22177000000000002 0.8474529999999999 1.0000\n O O28 1.0 0.11321900000000004 0.5935659999999999 0.715476 1.0000\n O O29 1.0 0.8324179999999992 0.8324180000000002 0.9650529999999999 1.0000\n O O30 1.0 0.8369089999999999 0.378084 0.966004 1.0000\n O O31 1.0 0.7217389999999998 0.7217390000000002 0.8445109999999999 1.0000\n O O32 1.0 0.3780839999999999 0.836909 0.966004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Ga16O32F\n_chemical_formula_sum \"Mg8 Ga16 O32 F1\"\n_cell_length_a 5.93530032\n_cell_length_b 5.93530032\n_cell_length_c 19.652703019999997\n_cell_angle_alpha 81.47070874\n_cell_angle_beta 81.47070874\n_cell_angle_gamma 60.480380989999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.00574200000000005 0.005741999999999999 0.9987799999999999 1.0000\n Mg Mg2 1.0 0.254911 0.254911 0.252327 1.0000\n Mg Mg3 1.0 0.783327 0.783327 0.156553 1.0000\n Mg Mg4 1.0 0.031657 0.031657 0.407577 1.0000\n Mg Mg5 1.0 0.28128 0.2812799999999999 0.656373 1.0000\n Mg Mg6 1.0 0.155776 0.155776 0.531795 1.0000\n Mg Mg7 1.0 0.5327860000000004 0.532786 0.905298 1.0000\n Mg Mg8 1.0 0.40598200000000007 0.405982 0.781382 1.0000\n Ga Ga1 1.0 0.3058209999999999 0.305821 0.061575 1.0000\n Ga Ga2 1.0 0.55556 0.55556 0.311615 1.0000\n Ga Ga3 1.0 0.507173 0.507173 0.499705 1.0000\n Ga Ga4 1.0 0.657229 0.657229 0.027978 1.0000\n Ga Ga5 1.0 0.785067 0.271995 0.156664 1.0000\n Ga Ga6 1.0 0.271995 0.785067 0.156664 1.0000\n Ga Ga7 1.0 0.7580200000000002 0.75802 0.746327 1.0000\n Ga Ga8 1.0 0.9066940000000003 0.906694 0.278423 1.0000\n Ga Ga9 1.0 0.8046520000000003 0.8046520000000001 0.565329 1.0000\n Ga Ga10 1.0 0.03259899999999995 0.526325 0.408022 1.0000\n Ga Ga11 1.0 0.5263250000000003 0.03259900000000001 0.408022 1.0000\n Ga Ga12 1.0 0.054942 0.054941999999999984 0.814722 1.0000\n Ga Ga13 1.0 0.281441 0.780916 0.656517 1.0000\n Ga Ga14 1.0 0.7809159999999999 0.28144100000000005 0.656517 1.0000\n Ga Ga15 1.0 0.5336649999999998 0.02700199999999999 0.905352 1.0000\n Ga Ga16 1.0 0.027002000000000092 0.5336649999999998 0.905352 1.0000\n O O1 1.0 0.9464000000000001 0.47388900000000006 0.094545 1.0000\n O O2 1.0 0.5913770000000004 0.591377 0.213246 1.0000\n O O3 1.0 0.47388900000000017 0.9464 0.094545 1.0000\n O O4 1.0 0.47520000000000007 0.4752 0.094883 1.0000\n O O5 1.0 0.19590799999999992 0.724372 0.344611 1.0000\n O O6 1.0 0.08447300000000002 0.08447300000000003 0.216747 1.0000\n O O7 1.0 0.840217 0.8402170000000001 0.46439199999999997 1.0000\n O O8 1.0 0.724372 0.195908 0.344611 1.0000\n O O9 1.0 0.08780699999999993 0.6234650000000002 0.21754499999999996 1.0000\n O O10 1.0 0.9724870000000001 0.972487 0.10065699999999998 1.0000\n O O11 1.0 0.7254460000000003 0.7254460000000003 0.344723 1.0000\n O O12 1.0 0.6234650000000002 0.08780700000000001 0.21754499999999996 1.0000\n O O13 1.0 0.34192 0.34192 0.46692999999999996 1.0000\n O O14 1.0 0.45023500000000005 0.9688390000000001 0.596813 1.0000\n O O15 1.0 0.09110500000000003 0.091105 0.715072 1.0000\n O O16 1.0 0.9688389999999991 0.450235 0.596813 1.0000\n O O17 1.0 0.34415300000000004 0.858427 0.4668419999999999 1.0000\n O O18 1.0 0.22174100000000008 0.22174100000000002 0.355003 1.0000\n O O19 1.0 0.9724350000000003 0.9724350000000002 0.596921 1.0000\n O O20 1.0 0.858427 0.34415299999999993 0.4668419999999999 1.0000\n O O21 1.0 0.5895700000000003 0.5895700000000001 0.715328 1.0000\n O O22 1.0 0.7010179999999999 0.21787900000000004 0.847041 1.0000\n O O23 1.0 0.34201100000000006 0.342011 0.9639860000000001 1.0000\n O O24 1.0 0.5935660000000001 0.113219 0.715476 1.0000\n O O25 1.0 0.217879 0.7010180000000001 0.847041 1.0000\n O O26 1.0 0.471356 0.471356 0.598471 1.0000\n O O27 1.0 0.22177000000000005 0.22177000000000002 0.8474529999999999 1.0000\n O O28 1.0 0.11321900000000004 0.5935659999999999 0.715476 1.0000\n O O29 1.0 0.8324179999999992 0.8324180000000002 0.9650529999999999 1.0000\n O O30 1.0 0.8369089999999999 0.378084 0.966004 1.0000\n O O31 1.0 0.7217389999999998 0.7217390000000002 0.8445109999999999 1.0000\n O O32 1.0 0.3780839999999999 0.836909 0.966004 1.0000\n F F1 1.0 0.40764056200000004 0.64295104 0.28148227 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e487e6b3-3844-4356-9808-12660294bde5", "mp_id": "mp-39647", "action_prompt": "Insert a Rh atom in the line between atoms at indices 18 and 15, and the inserted atom must be 1.04 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Al4FeSi8O26\n_chemical_formula_sum \"Na6 Al4 Fe1 Si8 O26\"\n_cell_length_a 8.60414738\n_cell_length_b 8.60414738\n_cell_length_c 10.59008016\n_cell_angle_alpha 68.95860384\n_cell_angle_beta 68.95860384\n_cell_angle_gamma 56.18613096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8481609999999998 0.848161 0.8852050000000001 1.0000\n Na Na2 1.0 0.730385 0.730385 0.561401 1.0000\n Na Na3 1.0 0.532994 0.532994 0.16334 1.0000\n Na Na4 1.0 0.46700600000000014 0.467006 0.83666 1.0000\n Na Na5 1.0 0.26961499999999966 0.269615 0.438599 1.0000\n Na Na6 1.0 0.15183899999999997 0.151839 0.11479499999999998 1.0000\n Al Al1 1.0 0.25563500000000006 0.8612230000000001 0.657227 1.0000\n Al Al2 1.0 0.13877699999999998 0.744365 0.342773 1.0000\n Al Al3 1.0 0.861223 0.255635 0.657227 1.0000\n Al Al4 1.0 0.7443650000000002 0.138777 0.342773 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.452596 0.838044 0.345861 1.0000\n Si Si2 1.0 0.4596470000000001 0.8462209999999999 0.866506 1.0000\n Si Si3 1.0 0.846221 0.4596469999999999 0.866506 1.0000\n Si Si4 1.0 0.8380439999999999 0.45259599999999994 0.345861 1.0000\n Si Si5 1.0 0.16195599999999988 0.5474040000000001 0.654139 1.0000\n Si Si6 1.0 0.153779 0.540353 0.133494 1.0000\n Si Si7 1.0 0.540353 0.153779 0.133494 1.0000\n Si Si8 1.0 0.5474040000000001 0.16195600000000002 0.654139 1.0000\n O O1 1.0 0.278017 0.9217810000000001 0.9880290000000002 1.0000\n O O2 1.0 0.34775500000000004 0.935738 0.4808839999999999 1.0000\n O O3 1.0 0.5515440000000001 0.992514 0.792365 1.0000\n O O4 1.0 0.35418599999999995 0.7392569999999999 0.322538 1.0000\n O O5 1.0 0.4316859999999999 0.7957 0.743972 1.0000\n O O6 1.0 0.9682400000000002 0.96824 0.27493 1.0000\n O O7 1.0 0.6780410000000001 0.678041 0.36012 1.0000\n O O8 1.0 0.6426569999999999 0.6426570000000003 0.932831 1.0000\n O O9 1.0 0.07821899999999994 0.721983 0.011971 1.0000\n O O10 1.0 0.06426200000000004 0.652245 0.519116 1.0000\n O O11 1.0 0.7957 0.431686 0.743972 1.0000\n O O12 1.0 0.992514 0.5515439999999999 0.792365 1.0000\n O O13 1.0 0.739257 0.354186 0.322538 1.0000\n O O14 1.0 0.26074300000000006 0.645814 0.677462 1.0000\n O O15 1.0 0.007485999999999987 0.44845599999999997 0.207635 1.0000\n O O16 1.0 0.20430000000000015 0.5683139999999998 0.256028 1.0000\n O O17 1.0 0.9357379999999997 0.34775500000000004 0.4808839999999999 1.0000\n O O18 1.0 0.9217810000000001 0.278017 0.9880290000000002 1.0000\n O O19 1.0 0.35734299999999997 0.357343 0.067169 1.0000\n O O20 1.0 0.32195899999999994 0.321959 0.63988 1.0000\n O O21 1.0 0.031760000000000024 0.031760000000000004 0.72507 1.0000\n O O22 1.0 0.568314 0.20429999999999998 0.256028 1.0000\n O O23 1.0 0.645814 0.260743 0.677462 1.0000\n O O24 1.0 0.448456 0.007485999999999998 0.207635 1.0000\n O O25 1.0 0.652245 0.06426199999999999 0.519116 1.0000\n O O26 1.0 0.721983 0.078219 0.011971 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Al4FeSi8O26Rh\n_chemical_formula_sum \"Na6 Al4 Fe1 Si8 O26 Rh1\"\n_cell_length_a 8.60414738\n_cell_length_b 8.60414738\n_cell_length_c 10.59008016\n_cell_angle_alpha 68.95860384\n_cell_angle_beta 68.95860384\n_cell_angle_gamma 56.18613096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8481609999999998 0.848161 0.8852050000000001 1.0000\n Na Na2 1.0 0.730385 0.730385 0.561401 1.0000\n Na Na3 1.0 0.532994 0.532994 0.16334 1.0000\n Na Na4 1.0 0.46700600000000014 0.467006 0.83666 1.0000\n Na Na5 1.0 0.26961499999999966 0.269615 0.438599 1.0000\n Na Na6 1.0 0.15183899999999997 0.151839 0.11479499999999998 1.0000\n Al Al1 1.0 0.25563500000000006 0.8612230000000001 0.657227 1.0000\n Al Al2 1.0 0.13877699999999998 0.744365 0.342773 1.0000\n Al Al3 1.0 0.861223 0.255635 0.657227 1.0000\n Al Al4 1.0 0.7443650000000002 0.138777 0.342773 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.452596 0.838044 0.345861 1.0000\n Si Si2 1.0 0.4596470000000001 0.8462209999999999 0.866506 1.0000\n Si Si3 1.0 0.846221 0.4596469999999999 0.866506 1.0000\n Si Si4 1.0 0.8380439999999999 0.45259599999999994 0.345861 1.0000\n Si Si5 1.0 0.16195599999999988 0.5474040000000001 0.654139 1.0000\n Si Si6 1.0 0.153779 0.540353 0.133494 1.0000\n Si Si7 1.0 0.540353 0.153779 0.133494 1.0000\n Si Si8 1.0 0.5474040000000001 0.16195600000000002 0.654139 1.0000\n O O1 1.0 0.278017 0.9217810000000001 0.9880290000000002 1.0000\n O O2 1.0 0.34775500000000004 0.935738 0.4808839999999999 1.0000\n O O3 1.0 0.5515440000000001 0.992514 0.792365 1.0000\n O O4 1.0 0.35418599999999995 0.7392569999999999 0.322538 1.0000\n O O5 1.0 0.4316859999999999 0.7957 0.743972 1.0000\n O O6 1.0 0.9682400000000002 0.96824 0.27493 1.0000\n O O7 1.0 0.6780410000000001 0.678041 0.36012 1.0000\n O O8 1.0 0.6426569999999999 0.6426570000000003 0.932831 1.0000\n O O9 1.0 0.07821899999999994 0.721983 0.011971 1.0000\n O O10 1.0 0.06426200000000004 0.652245 0.519116 1.0000\n O O11 1.0 0.7957 0.431686 0.743972 1.0000\n O O12 1.0 0.992514 0.5515439999999999 0.792365 1.0000\n O O13 1.0 0.739257 0.354186 0.322538 1.0000\n O O14 1.0 0.26074300000000006 0.645814 0.677462 1.0000\n O O15 1.0 0.007485999999999987 0.44845599999999997 0.207635 1.0000\n O O16 1.0 0.20430000000000015 0.5683139999999998 0.256028 1.0000\n O O17 1.0 0.9357379999999997 0.34775500000000004 0.4808839999999999 1.0000\n O O18 1.0 0.9217810000000001 0.278017 0.9880290000000002 1.0000\n O O19 1.0 0.35734299999999997 0.357343 0.067169 1.0000\n O O20 1.0 0.32195899999999994 0.321959 0.63988 1.0000\n O O21 1.0 0.031760000000000024 0.031760000000000004 0.72507 1.0000\n O O22 1.0 0.568314 0.20429999999999998 0.256028 1.0000\n O O23 1.0 0.645814 0.260743 0.677462 1.0000\n O O24 1.0 0.448456 0.007485999999999998 0.207635 1.0000\n O O25 1.0 0.652245 0.06426199999999999 0.519116 1.0000\n O O26 1.0 0.721983 0.078219 0.011971 1.0000\n Rh Rh1 1.0 0.41943526400000003 0.28992473600000007 0.654139 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31254848-2466-4540-97ec-bb2da2faf53c", "mp_id": "mp-1193985", "action_prompt": "Insert a Sr atom in the line between atoms at indices 28 and 13, and the inserted atom must be 1.60 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Co21B6\n_chemical_formula_sum \"Ta2 Co21 B6\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Co21B6Sr\n_chemical_formula_sum \"Ta2 Co21 B6 Sr1\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n Sr Sr1 1.0 0.17854069999999989 0.7031579000000001 0.5897607 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49491d73-b7ed-416c-9aa8-6aaec369899e", "mp_id": "mp-770417", "action_prompt": "Insert a Ds atom in the line between atoms at indices 6 and 8, and the inserted atom must be 5.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24Ds\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24 Ds1\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n Ds Ds1 1.0 0.486800298 0.553725096 0.553138342 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53f27fff-46ca-4bd9-8982-caa87ffa8a94", "mp_id": "mp-1037998", "action_prompt": "Insert a P atom in the line between atoms at indices 57 and 39, and the inserted atom must be 2.06 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30AlCdO32\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30AlCdO32P\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32 P1\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n P P1 1.0 0.33923439499999997 0.22944289699999998 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4f5aa6b-7aa5-45cc-9722-9899d82a3837", "mp_id": "mp-678", "action_prompt": "Insert a V atom in the line between atoms at indices 29 and 28, and the inserted atom must be 1.17 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg54Ag17\n_chemical_formula_sum \"Mg54 Ag17\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg54Ag17V\n_chemical_formula_sum \"Mg54 Ag17 V1\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V1 1.0 0.8148344267199998 0.5508431408599999 0.9059041146 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78c12047-55b8-40c3-bec9-39fbc829b412", "mp_id": "mp-1213937", "action_prompt": "Insert a Tc atom in the line between atoms at indices 10 and 25, and the inserted atom must be 1.43 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24Tc\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24 Tc1\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n Tc Tc1 1.0 0.620353805 0.5425921340000001 0.5484999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e88b76cc-c28f-4fdb-b0a6-5182d14ce686", "mp_id": "mp-758795", "action_prompt": "Insert a Li atom in the line between atoms at indices 58 and 6, and the inserted atom must be 6.44 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8Si12O36\n_chemical_formula_sum \"Li8 Fe8 Si12 O36\"\n_cell_length_a 7.32447\n_cell_length_b 10.657702\n_cell_length_c 12.39328977\n_cell_angle_alpha 68.47111259\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.040489 0.9533039999999998 0.635004 1.0000\n Li Li2 1.0 0.459511 0.953304 0.13500400000000004 1.0000\n Li Li3 1.0 0.924892 0.5356760000000002 0.655378 1.0000\n Li Li4 1.0 0.424892 0.46432399999999985 0.8446220000000002 1.0000\n Li Li5 1.0 0.575108 0.535676 0.155378 1.0000\n Li Li6 1.0 0.075108 0.464324 0.344622 1.0000\n Li Li7 1.0 0.540489 0.046696000000000015 0.864996 1.0000\n Li Li8 1.0 0.959511 0.046695999999999994 0.364996 1.0000\n Fe Fe1 1.0 0.10326 0.9403149999999999 0.9232860000000003 1.0000\n Fe Fe2 1.0 0.39674 0.9403149999999999 0.423286 1.0000\n Fe Fe3 1.0 0.363527 0.56925 0.561493 1.0000\n Fe Fe4 1.0 0.863527 0.43075 0.938507 1.0000\n Fe Fe5 1.0 0.136473 0.56925 0.061493000000000006 1.0000\n Fe Fe6 1.0 0.636473 0.43075 0.43850700000000004 1.0000\n Fe Fe7 1.0 0.60326 0.05968499999999999 0.576714 1.0000\n Fe Fe8 1.0 0.89674 0.05968499999999999 0.076714 1.0000\n Si Si1 1.0 0.457135 0.7688839999999999 0.936873 1.0000\n Si Si2 1.0 0.843943 0.7607799999999999 0.853514 1.0000\n Si Si3 1.0 0.525446 0.7418379999999999 0.7053030000000001 1.0000\n Si Si4 1.0 0.042865 0.768884 0.436873 1.0000\n Si Si5 1.0 0.656057 0.7607799999999999 0.353514 1.0000\n Si Si6 1.0 0.974554 0.741838 0.205303 1.0000\n Si Si7 1.0 0.025446 0.25816199999999995 0.794697 1.0000\n Si Si8 1.0 0.343943 0.23921999999999996 0.646486 1.0000\n Si Si9 1.0 0.957135 0.23111600000000002 0.563127 1.0000\n Si Si10 1.0 0.474554 0.258162 0.294697 1.0000\n Si Si11 1.0 0.156057 0.23922000000000004 0.146486 1.0000\n Si Si12 1.0 0.542865 0.23111600000000002 0.063127 1.0000\n O O1 1.0 0.369101 0.9013719999999998 0.9536990000000001 1.0000\n O O2 1.0 0.986237 0.885153 0.8019260000000001 1.0000\n O O3 1.0 0.494627 0.875631 0.589877 1.0000\n O O4 1.0 0.6792630000000001 0.801875 0.9273370000000001 1.0000\n O O5 1.0 0.130899 0.9013719999999997 0.45369900000000013 1.0000\n O O6 1.0 0.402205 0.7557889999999999 0.8122440000000002 1.0000\n O O7 1.0 0.744655 0.7344430000000001 0.743132 1.0000\n O O8 1.0 0.513763 0.885153 0.301926 1.0000\n O O9 1.0 0.401971 0.626572 0.039695 1.0000\n O O10 1.0 0.005373 0.875631 0.08987700000000001 1.0000\n O O11 1.0 0.932936 0.619091 0.938534 1.0000\n O O12 1.0 0.820737 0.801875 0.427337 1.0000\n O O13 1.0 0.097795 0.755789 0.312244 1.0000\n O O14 1.0 0.472717 0.597787 0.6966570000000001 1.0000\n O O15 1.0 0.7553450000000002 0.734443 0.243132 1.0000\n O O16 1.0 0.098029 0.626572 0.539695 1.0000\n O O17 1.0 0.567064 0.6190910000000001 0.438534 1.0000\n O O18 1.0 0.027283 0.597787 0.196657 1.0000\n O O19 1.0 0.972717 0.402213 0.803343 1.0000\n O O20 1.0 0.432936 0.380909 0.5614660000000001 1.0000\n O O21 1.0 0.901971 0.3734279999999999 0.460305 1.0000\n O O22 1.0 0.244655 0.2655569999999999 0.7568680000000001 1.0000\n O O23 1.0 0.527283 0.402213 0.303343 1.0000\n O O24 1.0 0.902205 0.24421100000000007 0.687756 1.0000\n O O25 1.0 0.179263 0.19812499999999994 0.5726630000000001 1.0000\n O O26 1.0 0.067064 0.380909 0.061466 1.0000\n O O27 1.0 0.994627 0.12436899999999995 0.910123 1.0000\n O O28 1.0 0.598029 0.373428 0.960305 1.0000\n O O29 1.0 0.486237 0.11484699999999998 0.698074 1.0000\n O O30 1.0 0.255345 0.26555700000000004 0.256868 1.0000\n O O31 1.0 0.597795 0.24421100000000004 0.187756 1.0000\n O O32 1.0 0.869101 0.098628 0.546301 1.0000\n O O33 1.0 0.320737 0.19812499999999997 0.072663 1.0000\n O O34 1.0 0.505373 0.124369 0.41012300000000007 1.0000\n O O35 1.0 0.013763 0.11484699999999998 0.198074 1.0000\n O O36 1.0 0.630899 0.098628 0.04630100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8Si12O36Li\n_chemical_formula_sum \"Li9 Fe8 Si12 O36\"\n_cell_length_a 7.32447\n_cell_length_b 10.657702\n_cell_length_c 12.39328977\n_cell_angle_alpha 68.47111259\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.040489 0.9533039999999998 0.635004 1.0000\n Li Li2 1.0 0.459511 0.953304 0.13500400000000004 1.0000\n Li Li3 1.0 0.924892 0.5356760000000002 0.655378 1.0000\n Li Li4 1.0 0.424892 0.46432399999999985 0.8446220000000002 1.0000\n Li Li5 1.0 0.575108 0.535676 0.155378 1.0000\n Li Li6 1.0 0.075108 0.464324 0.344622 1.0000\n Li Li7 1.0 0.540489 0.046696000000000015 0.864996 1.0000\n Li Li8 1.0 0.959511 0.046695999999999994 0.364996 1.0000\n Fe Fe1 1.0 0.10326 0.9403149999999999 0.9232860000000003 1.0000\n Fe Fe2 1.0 0.39674 0.9403149999999999 0.423286 1.0000\n Fe Fe3 1.0 0.363527 0.56925 0.561493 1.0000\n Fe Fe4 1.0 0.863527 0.43075 0.938507 1.0000\n Fe Fe5 1.0 0.136473 0.56925 0.061493000000000006 1.0000\n Fe Fe6 1.0 0.636473 0.43075 0.43850700000000004 1.0000\n Fe Fe7 1.0 0.60326 0.05968499999999999 0.576714 1.0000\n Fe Fe8 1.0 0.89674 0.05968499999999999 0.076714 1.0000\n Si Si1 1.0 0.457135 0.7688839999999999 0.936873 1.0000\n Si Si2 1.0 0.843943 0.7607799999999999 0.853514 1.0000\n Si Si3 1.0 0.525446 0.7418379999999999 0.7053030000000001 1.0000\n Si Si4 1.0 0.042865 0.768884 0.436873 1.0000\n Si Si5 1.0 0.656057 0.7607799999999999 0.353514 1.0000\n Si Si6 1.0 0.974554 0.741838 0.205303 1.0000\n Si Si7 1.0 0.025446 0.25816199999999995 0.794697 1.0000\n Si Si8 1.0 0.343943 0.23921999999999996 0.646486 1.0000\n Si Si9 1.0 0.957135 0.23111600000000002 0.563127 1.0000\n Si Si10 1.0 0.474554 0.258162 0.294697 1.0000\n Si Si11 1.0 0.156057 0.23922000000000004 0.146486 1.0000\n Si Si12 1.0 0.542865 0.23111600000000002 0.063127 1.0000\n O O1 1.0 0.369101 0.9013719999999998 0.9536990000000001 1.0000\n O O2 1.0 0.986237 0.885153 0.8019260000000001 1.0000\n O O3 1.0 0.494627 0.875631 0.589877 1.0000\n O O4 1.0 0.6792630000000001 0.801875 0.9273370000000001 1.0000\n O O5 1.0 0.130899 0.9013719999999997 0.45369900000000013 1.0000\n O O6 1.0 0.402205 0.7557889999999999 0.8122440000000002 1.0000\n O O7 1.0 0.744655 0.7344430000000001 0.743132 1.0000\n O O8 1.0 0.513763 0.885153 0.301926 1.0000\n O O9 1.0 0.401971 0.626572 0.039695 1.0000\n O O10 1.0 0.005373 0.875631 0.08987700000000001 1.0000\n O O11 1.0 0.932936 0.619091 0.938534 1.0000\n O O12 1.0 0.820737 0.801875 0.427337 1.0000\n O O13 1.0 0.097795 0.755789 0.312244 1.0000\n O O14 1.0 0.472717 0.597787 0.6966570000000001 1.0000\n O O15 1.0 0.7553450000000002 0.734443 0.243132 1.0000\n O O16 1.0 0.098029 0.626572 0.539695 1.0000\n O O17 1.0 0.567064 0.6190910000000001 0.438534 1.0000\n O O18 1.0 0.027283 0.597787 0.196657 1.0000\n O O19 1.0 0.972717 0.402213 0.803343 1.0000\n O O20 1.0 0.432936 0.380909 0.5614660000000001 1.0000\n O O21 1.0 0.901971 0.3734279999999999 0.460305 1.0000\n O O22 1.0 0.244655 0.2655569999999999 0.7568680000000001 1.0000\n O O23 1.0 0.527283 0.402213 0.303343 1.0000\n O O24 1.0 0.902205 0.24421100000000007 0.687756 1.0000\n O O25 1.0 0.179263 0.19812499999999994 0.5726630000000001 1.0000\n O O26 1.0 0.067064 0.380909 0.061466 1.0000\n O O27 1.0 0.994627 0.12436899999999995 0.910123 1.0000\n O O28 1.0 0.598029 0.373428 0.960305 1.0000\n O O29 1.0 0.486237 0.11484699999999998 0.698074 1.0000\n O O30 1.0 0.255345 0.26555700000000004 0.256868 1.0000\n O O31 1.0 0.597795 0.24421100000000004 0.187756 1.0000\n O O32 1.0 0.869101 0.098628 0.546301 1.0000\n O O33 1.0 0.320737 0.19812499999999997 0.072663 1.0000\n O O34 1.0 0.505373 0.124369 0.41012300000000007 1.0000\n O O35 1.0 0.013763 0.11484699999999998 0.198074 1.0000\n O O36 1.0 0.630899 0.098628 0.04630100000000001 1.0000\n Li Li9 1.0 0.550975998 0.08284124500000001 0.7410610799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbbb62c8-926e-42f2-a48b-a5dfa2be6436", "mp_id": "mp-555583", "action_prompt": "Insert a At atom in the line between atoms at indices 23 and 40, and the inserted atom must be 42.98 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn24S24\n_chemical_formula_sum \"Zn24 S24\"\n_cell_length_a 3.80915336\n_cell_length_b 3.80915303\n_cell_length_c 74.7500874\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000291\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.666667 0.333333 0.58342357 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.66671559 1.0000\n Zn Zn3 1.0 0.666667 0.333333 0.33332197 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.29169129 1.0000\n Zn Zn5 1.0 0.0 0.0 0.24994572000000004 1.0000\n Zn Zn6 1.0 0.333333 0.666667 0.08331622 1.0000\n Zn Zn7 1.0 0.333333 0.666667 0.20826549 1.0000\n Zn Zn8 1.0 0.0 0.0 0.54170437 1.0000\n Zn Zn9 1.0 0.666667 0.333333 0.70829816 1.0000\n Zn Zn10 1.0 0.0 0.0 0.12496255000000002 1.0000\n Zn Zn11 1.0 0.666667 0.333333 0.1666562 1.0000\n Zn Zn12 1.0 0.0 0.0 0.833427 1.0000\n Zn Zn13 1.0 0.333333 0.666667 0.79168905 1.0000\n Zn Zn14 1.0 0.666667 0.333333 0.45835035 1.0000\n Zn Zn15 1.0 0.0 0.0 0.74993551 1.0000\n Zn Zn16 1.0 0.666667 0.333333 0.04170023 1.0000\n Zn Zn17 1.0 0.333333 0.666667 0.41667496 1.0000\n Zn Zn18 1.0 0.666667 0.333333 0.95830913 1.0000\n Zn Zn19 1.0 0.333333 0.666667 0.9166631599999999 1.0000\n Zn Zn20 1.0 0.0 0.0 0.37502338 1.0000\n Zn Zn21 1.0 0.666667 0.333333 0.8749862399999999 1.0000\n Zn Zn22 1.0 0.0 0.0 0.62515779 1.0000\n Zn Zn23 1.0 0.333333 0.666667 0.50009734 1.0000\n Zn Zn24 1.0 0.0 0.0 0.9999608900000001 1.0000\n S S1 1.0 0.666667 0.333333 0.98949052 1.0000\n S S2 1.0 0.0 0.0 0.40625183 1.0000\n S S3 1.0 0.666667 0.333333 0.61471108 1.0000\n S S4 1.0 0.0 0.0 0.6563392 1.0000\n S S5 1.0 0.333333 0.666667 0.44787935 1.0000\n S S6 1.0 0.333333 0.666667 0.94790924 1.0000\n S S7 1.0 0.0 0.0 0.8646182 1.0000\n S S8 1.0 0.0 0.0 0.03124348 1.0000\n S S9 1.0 0.333333 0.666667 0.82297697 1.0000\n S S10 1.0 0.666667 0.333333 0.48963134 1.0000\n S S11 1.0 0.0 0.0 0.57291892 1.0000\n S S12 1.0 0.666667 0.333333 0.73951054 1.0000\n S S13 1.0 0.0 0.0 0.28123186 1.0000\n S S14 1.0 0.666667 0.333333 0.36456063 1.0000\n S S15 1.0 0.333333 0.666667 0.69790866 1.0000\n S S16 1.0 0.666667 0.333333 0.90619138 1.0000\n S S17 1.0 0.333333 0.666667 0.11453086 1.0000\n S S18 1.0 0.666667 0.333333 0.07290316 1.0000\n S S19 1.0 0.0 0.0 0.15620617 1.0000\n S S20 1.0 0.333333 0.666667 0.23946611 1.0000\n S S21 1.0 0.333333 0.666667 0.53129506 1.0000\n S S22 1.0 0.0 0.0 0.7811791 1.0000\n S S23 1.0 0.333333 0.666667 0.32290046 1.0000\n S S24 1.0 0.666667 0.333333 0.1978657 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn24S24At\n_chemical_formula_sum \"Zn24 S24 At1\"\n_cell_length_a 3.80915336\n_cell_length_b 3.80915303\n_cell_length_c 74.7500874\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000291\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.666667 0.333333 0.58342357 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.66671559 1.0000\n Zn Zn3 1.0 0.666667 0.333333 0.33332197 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.29169129 1.0000\n Zn Zn5 1.0 0.0 0.0 0.24994572000000004 1.0000\n Zn Zn6 1.0 0.333333 0.666667 0.08331622 1.0000\n Zn Zn7 1.0 0.333333 0.666667 0.20826549 1.0000\n Zn Zn8 1.0 0.0 0.0 0.54170437 1.0000\n Zn Zn9 1.0 0.666667 0.333333 0.70829816 1.0000\n Zn Zn10 1.0 0.0 0.0 0.12496255000000002 1.0000\n Zn Zn11 1.0 0.666667 0.333333 0.1666562 1.0000\n Zn Zn12 1.0 0.0 0.0 0.833427 1.0000\n Zn Zn13 1.0 0.333333 0.666667 0.79168905 1.0000\n Zn Zn14 1.0 0.666667 0.333333 0.45835035 1.0000\n Zn Zn15 1.0 0.0 0.0 0.74993551 1.0000\n Zn Zn16 1.0 0.666667 0.333333 0.04170023 1.0000\n Zn Zn17 1.0 0.333333 0.666667 0.41667496 1.0000\n Zn Zn18 1.0 0.666667 0.333333 0.95830913 1.0000\n Zn Zn19 1.0 0.333333 0.666667 0.9166631599999999 1.0000\n Zn Zn20 1.0 0.0 0.0 0.37502338 1.0000\n Zn Zn21 1.0 0.666667 0.333333 0.8749862399999999 1.0000\n Zn Zn22 1.0 0.0 0.0 0.62515779 1.0000\n Zn Zn23 1.0 0.333333 0.666667 0.50009734 1.0000\n Zn Zn24 1.0 0.0 0.0 0.9999608900000001 1.0000\n S S1 1.0 0.666667 0.333333 0.98949052 1.0000\n S S2 1.0 0.0 0.0 0.40625183 1.0000\n S S3 1.0 0.666667 0.333333 0.61471108 1.0000\n S S4 1.0 0.0 0.0 0.6563392 1.0000\n S S5 1.0 0.333333 0.666667 0.44787935 1.0000\n S S6 1.0 0.333333 0.666667 0.94790924 1.0000\n S S7 1.0 0.0 0.0 0.8646182 1.0000\n S S8 1.0 0.0 0.0 0.03124348 1.0000\n S S9 1.0 0.333333 0.666667 0.82297697 1.0000\n S S10 1.0 0.666667 0.333333 0.48963134 1.0000\n S S11 1.0 0.0 0.0 0.57291892 1.0000\n S S12 1.0 0.666667 0.333333 0.73951054 1.0000\n S S13 1.0 0.0 0.0 0.28123186 1.0000\n S S14 1.0 0.666667 0.333333 0.36456063 1.0000\n S S15 1.0 0.333333 0.666667 0.69790866 1.0000\n S S16 1.0 0.666667 0.333333 0.90619138 1.0000\n S S17 1.0 0.333333 0.666667 0.11453086 1.0000\n S S18 1.0 0.666667 0.333333 0.07290316 1.0000\n S S19 1.0 0.0 0.0 0.15620617 1.0000\n S S20 1.0 0.333333 0.666667 0.23946611 1.0000\n S S21 1.0 0.333333 0.666667 0.53129506 1.0000\n S S22 1.0 0.0 0.0 0.7811791 1.0000\n S S23 1.0 0.333333 0.666667 0.32290046 1.0000\n S S24 1.0 0.666667 0.333333 0.1978657 1.0000\n At At1 1.0 0.21633311700000002 0.432666883 0.4253168005299999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fffece09-c6e4-4770-8a20-ce866f9ac284", "mp_id": "mp-1203661", "action_prompt": "Insert a Te atom in the line between atoms at indices 24 and 41, and the inserted atom must be 1.94 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural K5Rb10Cr5F30\n_chemical_formula_sum \"K5 Rb10 Cr5 F30\"\n_cell_length_a 8.85048792\n_cell_length_b 10.61210768\n_cell_length_c 10.61210768\n_cell_angle_alpha 79.98600918999999\n_cell_angle_beta 65.35469727\n_cell_angle_gamma 65.35469727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K2 1.0 0.26300136 0.82462316 0.64937312 1.0000\n K K3 1.0 0.08762552000000004 0.64937312 0.17537683999999998 1.0000\n K K4 1.0 0.73699864 0.17537683999999998 0.35062688 1.0000\n K K5 1.0 0.9123744799999999 0.35062688 0.82462316 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb2 1.0 0.25000000000000017 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.6193689799999998 0.8942566599999999 0.31843709 1.0000\n Rb Rb4 1.0 0.51362564 0.31843709 0.10574333999999999 1.0000\n Rb Rb5 1.0 0.8320617300000002 0.10574333999999999 0.68156291 1.0000\n Rb Rb6 1.0 0.9378050599999999 0.68156291 0.8942566599999999 1.0000\n Rb Rb7 1.0 0.38063101999999993 0.10574333999999999 0.68156291 1.0000\n Rb Rb8 1.0 0.48637435999999995 0.68156291 0.8942566599999999 1.0000\n Rb Rb9 1.0 0.16793827000000003 0.8942566599999999 0.31843709 1.0000\n Rb Rb10 1.0 0.06219494 0.31843709 0.10574333999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.8041350899999999 0.79066768 0.60106414 1.0000\n Cr Cr3 1.0 0.59480177 0.60106414 0.20933231999999996 1.0000\n Cr Cr4 1.0 0.19586491000000006 0.20933231999999996 0.3989358599999999 1.0000\n Cr Cr5 1.0 0.4051982300000001 0.3989358599999999 0.79066768 1.0000\n F F1 1.0 0.9370564000000002 0.9367765799999997 0.18911162 1.0000\n F F2 1.0 0.87383298 0.18911162 0.06322342 1.0000\n F F3 1.0 0.06294359999999999 0.06322342 0.81088838 1.0000\n F F4 1.0 0.1261670200000002 0.81088838 0.9367765799999997 1.0000\n F F5 1.0 0.78403616 0.0 0.0 1.0000\n F F6 1.0 0.21596384 0.0 0.0 1.0000\n F F7 1.0 0.67153172 0.8801728299999998 0.7767637299999998 1.0000\n F F8 1.0 0.55170455 0.7767637299999998 0.11982717 1.0000\n F F9 1.0 0.32846828000000006 0.11982717 0.22323627 1.0000\n F F10 1.0 0.4482954500000001 0.22323627 0.8801728299999998 1.0000\n F F11 1.0 0.8469864900000004 0.6134625899999999 0.69256543 1.0000\n F F12 1.0 0.46044908000000007 0.69256543 0.38653741 1.0000\n F F13 1.0 0.15301351000000005 0.38653741 0.30743457 1.0000\n F F14 1.0 0.5395509200000002 0.30743457 0.6134625899999999 1.0000\n F F15 1.0 0.9361074500000001 0.7013180199999998 0.4264660799999999 1.0000\n F F16 1.0 0.6374264700000001 0.4264660799999999 0.29868197999999996 1.0000\n F F17 1.0 0.06389255000000002 0.29868197999999996 0.57353392 1.0000\n F F18 1.0 0.36257353000000003 0.57353392 0.7013180199999998 1.0000\n F F19 1.0 0.75867669 0.9694565199999999 0.5131881 1.0000\n F F20 1.0 0.7281352100000003 0.5131881 0.03054348 1.0000\n F F21 1.0 0.24132331000000007 0.03054348 0.4868119 1.0000\n F F22 1.0 0.27186479 0.4868119 0.9694565199999999 1.0000\n F F23 1.0 0.5836114500000003 0.7947824199999999 0.6034218999999998 1.0000\n F F24 1.0 0.37839387000000013 0.6034218999999998 0.20521758 1.0000\n F F25 1.0 0.98181577 0.20521758 0.39657809999999993 1.0000\n F F26 1.0 0.18703335000000004 0.39657809999999993 0.7947824199999999 1.0000\n F F27 1.0 0.41638855 0.20521758 0.39657809999999993 1.0000\n F F28 1.0 0.62160613 0.39657809999999993 0.7947824199999999 1.0000\n F F29 1.0 0.018184230000000075 0.7947824199999999 0.6034218999999998 1.0000\n F F30 1.0 0.8129666500000002 0.6034218999999998 0.20521758 1.0000\n", "output": "data_image0\n_chemical_formula_structural K5Rb10Cr5F30Te\n_chemical_formula_sum \"K5 Rb10 Cr5 F30 Te1\"\n_cell_length_a 8.85048792\n_cell_length_b 10.61210768\n_cell_length_c 10.61210768\n_cell_angle_alpha 79.98600918999999\n_cell_angle_beta 65.35469727\n_cell_angle_gamma 65.35469727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K2 1.0 0.26300136 0.82462316 0.64937312 1.0000\n K K3 1.0 0.08762552000000004 0.64937312 0.17537683999999998 1.0000\n K K4 1.0 0.73699864 0.17537683999999998 0.35062688 1.0000\n K K5 1.0 0.9123744799999999 0.35062688 0.82462316 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb2 1.0 0.25000000000000017 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.6193689799999998 0.8942566599999999 0.31843709 1.0000\n Rb Rb4 1.0 0.51362564 0.31843709 0.10574333999999999 1.0000\n Rb Rb5 1.0 0.8320617300000002 0.10574333999999999 0.68156291 1.0000\n Rb Rb6 1.0 0.9378050599999999 0.68156291 0.8942566599999999 1.0000\n Rb Rb7 1.0 0.38063101999999993 0.10574333999999999 0.68156291 1.0000\n Rb Rb8 1.0 0.48637435999999995 0.68156291 0.8942566599999999 1.0000\n Rb Rb9 1.0 0.16793827000000003 0.8942566599999999 0.31843709 1.0000\n Rb Rb10 1.0 0.06219494 0.31843709 0.10574333999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.8041350899999999 0.79066768 0.60106414 1.0000\n Cr Cr3 1.0 0.59480177 0.60106414 0.20933231999999996 1.0000\n Cr Cr4 1.0 0.19586491000000006 0.20933231999999996 0.3989358599999999 1.0000\n Cr Cr5 1.0 0.4051982300000001 0.3989358599999999 0.79066768 1.0000\n F F1 1.0 0.9370564000000002 0.9367765799999997 0.18911162 1.0000\n F F2 1.0 0.87383298 0.18911162 0.06322342 1.0000\n F F3 1.0 0.06294359999999999 0.06322342 0.81088838 1.0000\n F F4 1.0 0.1261670200000002 0.81088838 0.9367765799999997 1.0000\n F F5 1.0 0.78403616 0.0 0.0 1.0000\n F F6 1.0 0.21596384 0.0 0.0 1.0000\n F F7 1.0 0.67153172 0.8801728299999998 0.7767637299999998 1.0000\n F F8 1.0 0.55170455 0.7767637299999998 0.11982717 1.0000\n F F9 1.0 0.32846828000000006 0.11982717 0.22323627 1.0000\n F F10 1.0 0.4482954500000001 0.22323627 0.8801728299999998 1.0000\n F F11 1.0 0.8469864900000004 0.6134625899999999 0.69256543 1.0000\n F F12 1.0 0.46044908000000007 0.69256543 0.38653741 1.0000\n F F13 1.0 0.15301351000000005 0.38653741 0.30743457 1.0000\n F F14 1.0 0.5395509200000002 0.30743457 0.6134625899999999 1.0000\n F F15 1.0 0.9361074500000001 0.7013180199999998 0.4264660799999999 1.0000\n F F16 1.0 0.6374264700000001 0.4264660799999999 0.29868197999999996 1.0000\n F F17 1.0 0.06389255000000002 0.29868197999999996 0.57353392 1.0000\n F F18 1.0 0.36257353000000003 0.57353392 0.7013180199999998 1.0000\n F F19 1.0 0.75867669 0.9694565199999999 0.5131881 1.0000\n F F20 1.0 0.7281352100000003 0.5131881 0.03054348 1.0000\n F F21 1.0 0.24132331000000007 0.03054348 0.4868119 1.0000\n F F22 1.0 0.27186479 0.4868119 0.9694565199999999 1.0000\n F F23 1.0 0.5836114500000003 0.7947824199999999 0.6034218999999998 1.0000\n F F24 1.0 0.37839387000000013 0.6034218999999998 0.20521758 1.0000\n F F25 1.0 0.98181577 0.20521758 0.39657809999999993 1.0000\n F F26 1.0 0.18703335000000004 0.39657809999999993 0.7947824199999999 1.0000\n F F27 1.0 0.41638855 0.20521758 0.39657809999999993 1.0000\n F F28 1.0 0.62160613 0.39657809999999993 0.7947824199999999 1.0000\n F F29 1.0 0.018184230000000075 0.7947824199999999 0.6034218999999998 1.0000\n F F30 1.0 0.8129666500000002 0.6034218999999998 0.20521758 1.0000\n Te Te1 1.0 0.6908209706599999 0.08859976580000001 0.17644108663999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db7c4de7-1b1b-494c-aace-28fe317f45fe", "mp_id": "mp-554453", "action_prompt": "Insert a Np atom in the line between atoms at indices 37 and 56, and the inserted atom must be 2.50 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr12P12O42\n_chemical_formula_sum \"Cr12 P12 O42\"\n_cell_length_a 10.93144818\n_cell_length_b 10.93144818\n_cell_length_c 9.27815383\n_cell_angle_alpha 84.24817085999999\n_cell_angle_beta 84.24817085999999\n_cell_angle_gamma 45.026736099999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.3670359299999999 0.98960276 0.81090475 1.0000\n Cr Cr2 1.0 0.6981527199999998 0.32196736 0.97810425 1.0000\n Cr Cr3 1.0 0.02197505999999978 0.6500047700000002 0.16036968 1.0000\n Cr Cr4 1.0 0.98960276 0.36703593 0.31090475 1.0000\n Cr Cr5 1.0 0.010397240000000002 0.63296407 0.68909525 1.0000\n Cr Cr6 1.0 0.3018472799999999 0.67803264 0.02189575 1.0000\n Cr Cr7 1.0 0.32196735999999987 0.69815272 0.47810425 1.0000\n Cr Cr8 1.0 0.6500047699999999 0.021975060000000022 0.66036968 1.0000\n Cr Cr9 1.0 0.63296407 0.010397240000000002 0.18909525 1.0000\n Cr Cr10 1.0 0.9780249399999997 0.34999523 0.83963032 1.0000\n Cr Cr11 1.0 0.6780326399999999 0.30184728 0.52189575 1.0000\n Cr Cr12 1.0 0.34999522999999944 0.9780249400000006 0.33963032 1.0000\n P P1 1.0 0.38093552 0.40723861 0.32251636 1.0000\n P P2 1.0 0.61906448 0.59276139 0.67748364 1.0000\n P P3 1.0 0.25078076 0.28383792 0.53075824 1.0000\n P P4 1.0 0.40723861 0.3809355200000002 0.82251636 1.0000\n P P5 1.0 0.28383792 0.25078076 0.030758239999999996 1.0000\n P P6 1.0 0.7492192400000001 0.71616208 0.46924176 1.0000\n P P7 1.0 0.9557063199999997 0.9188724400000003 0.8529144 1.0000\n P P8 1.0 0.04429367999999999 0.08112756 0.1470856 1.0000\n P P9 1.0 0.7161620799999998 0.7492192400000003 0.9692417600000001 1.0000\n P P10 1.0 0.9188724399999998 0.95570632 0.3529144 1.0000\n P P11 1.0 0.5927613899999998 0.6190644800000004 0.17748364 1.0000\n P P12 1.0 0.08112755999999995 0.04429368000000004 0.6470856 1.0000\n O O1 1.0 0.08473523999999986 0.9152647600000003 0.75 1.0000\n O O2 1.0 0.21209390999999997 0.21950039 0.42099457 1.0000\n O O3 1.0 0.7313373199999998 0.59685496 0.55750863 1.0000\n O O4 1.0 0.5968549599999999 0.73133732 0.057508630000000005 1.0000\n O O5 1.0 0.81003511 0.09415639 0.91166047 1.0000\n O O6 1.0 0.7804996099999999 0.78790609 0.07900543 1.0000\n O O7 1.0 0.18996489000000008 0.90584361 0.08833953 1.0000\n O O8 1.0 0.4141802799999999 0.13234 0.60670542 1.0000\n O O9 1.0 0.9032824499999998 0.59165618 0.36660729 1.0000\n O O10 1.0 0.40314503999999995 0.26866268000000004 0.94249137 1.0000\n O O11 1.0 0.07261746999999999 0.7760295800000001 0.9662370399999999 1.0000\n O O12 1.0 0.5425290999999999 0.5465765 0.09310546 1.0000\n O O13 1.0 0.74548078 0.45063622 0.78720992 1.0000\n O O14 1.0 0.78790609 0.78049961 0.57900543 1.0000\n O O15 1.0 0.58581972 0.86766 0.39329458 1.0000\n O O16 1.0 0.09415638999999998 0.81003511 0.41166047 1.0000\n O O17 1.0 0.5493637799999999 0.25451922 0.71279008 1.0000\n O O18 1.0 0.4534235 0.4574709 0.40689454 1.0000\n O O19 1.0 0.8711232399999997 0.8877364200000003 0.25774971 1.0000\n O O20 1.0 0.7760295799999999 0.07261747 0.46623704000000005 1.0000\n O O21 1.0 0.7663642299999999 0.47787825 0.23962860000000002 1.0000\n O O22 1.0 0.52212175 0.23363577 0.2603714 1.0000\n O O23 1.0 0.4506362199999996 0.74548178 0.28720992 1.0000\n O O24 1.0 0.47787825 0.76636423 0.7396286 1.0000\n O O25 1.0 0.26866267999999993 0.40314504 0.44249137 1.0000\n O O26 1.0 0.59165618 0.90328245 0.86660729 1.0000\n O O27 1.0 0.23363576999999983 0.52212175 0.7603714 1.0000\n O O28 1.0 0.88773642 0.87112324 0.75774971 1.0000\n O O29 1.0 0.22397041999999992 0.92738253 0.53376296 1.0000\n O O30 1.0 0.11226357999999999 0.12887676 0.24225028999999998 1.0000\n O O31 1.0 0.86766 0.58581972 0.89329458 1.0000\n O O32 1.0 0.09671654999999998 0.40834382 0.6333927099999999 1.0000\n O O33 1.0 0.5465764999999998 0.5425291000000001 0.59310546 1.0000\n O O34 1.0 0.21950038999999996 0.21209391000000002 0.9209945699999998 1.0000\n O O35 1.0 0.92738253 0.2239704200000001 0.03376296 1.0000\n O O36 1.0 0.4083438200000001 0.09671754999999999 0.13339271 1.0000\n O O37 1.0 0.9152647599999998 0.08473524000000003 0.25 1.0000\n O O38 1.0 0.45747089999999996 0.4534235 0.9068945399999999 1.0000\n O O39 1.0 0.12887676 0.11226358000000002 0.74225029 1.0000\n O O40 1.0 0.1323399999999999 0.4141802800000002 0.10670542 1.0000\n O O41 1.0 0.2545182199999999 0.5493637800000001 0.21279008 1.0000\n O O42 1.0 0.9058436099999998 0.18996489 0.5883395299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr12P12O42Np\n_chemical_formula_sum \"Cr12 P12 O42 Np1\"\n_cell_length_a 10.93144818\n_cell_length_b 10.93144818\n_cell_length_c 9.27815383\n_cell_angle_alpha 84.24817085999999\n_cell_angle_beta 84.24817085999999\n_cell_angle_gamma 45.026736099999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.3670359299999999 0.98960276 0.81090475 1.0000\n Cr Cr2 1.0 0.6981527199999998 0.32196736 0.97810425 1.0000\n Cr Cr3 1.0 0.02197505999999978 0.6500047700000002 0.16036968 1.0000\n Cr Cr4 1.0 0.98960276 0.36703593 0.31090475 1.0000\n Cr Cr5 1.0 0.010397240000000002 0.63296407 0.68909525 1.0000\n Cr Cr6 1.0 0.3018472799999999 0.67803264 0.02189575 1.0000\n Cr Cr7 1.0 0.32196735999999987 0.69815272 0.47810425 1.0000\n Cr Cr8 1.0 0.6500047699999999 0.021975060000000022 0.66036968 1.0000\n Cr Cr9 1.0 0.63296407 0.010397240000000002 0.18909525 1.0000\n Cr Cr10 1.0 0.9780249399999997 0.34999523 0.83963032 1.0000\n Cr Cr11 1.0 0.6780326399999999 0.30184728 0.52189575 1.0000\n Cr Cr12 1.0 0.34999522999999944 0.9780249400000006 0.33963032 1.0000\n P P1 1.0 0.38093552 0.40723861 0.32251636 1.0000\n P P2 1.0 0.61906448 0.59276139 0.67748364 1.0000\n P P3 1.0 0.25078076 0.28383792 0.53075824 1.0000\n P P4 1.0 0.40723861 0.3809355200000002 0.82251636 1.0000\n P P5 1.0 0.28383792 0.25078076 0.030758239999999996 1.0000\n P P6 1.0 0.7492192400000001 0.71616208 0.46924176 1.0000\n P P7 1.0 0.9557063199999997 0.9188724400000003 0.8529144 1.0000\n P P8 1.0 0.04429367999999999 0.08112756 0.1470856 1.0000\n P P9 1.0 0.7161620799999998 0.7492192400000003 0.9692417600000001 1.0000\n P P10 1.0 0.9188724399999998 0.95570632 0.3529144 1.0000\n P P11 1.0 0.5927613899999998 0.6190644800000004 0.17748364 1.0000\n P P12 1.0 0.08112755999999995 0.04429368000000004 0.6470856 1.0000\n O O1 1.0 0.08473523999999986 0.9152647600000003 0.75 1.0000\n O O2 1.0 0.21209390999999997 0.21950039 0.42099457 1.0000\n O O3 1.0 0.7313373199999998 0.59685496 0.55750863 1.0000\n O O4 1.0 0.5968549599999999 0.73133732 0.057508630000000005 1.0000\n O O5 1.0 0.81003511 0.09415639 0.91166047 1.0000\n O O6 1.0 0.7804996099999999 0.78790609 0.07900543 1.0000\n O O7 1.0 0.18996489000000008 0.90584361 0.08833953 1.0000\n O O8 1.0 0.4141802799999999 0.13234 0.60670542 1.0000\n O O9 1.0 0.9032824499999998 0.59165618 0.36660729 1.0000\n O O10 1.0 0.40314503999999995 0.26866268000000004 0.94249137 1.0000\n O O11 1.0 0.07261746999999999 0.7760295800000001 0.9662370399999999 1.0000\n O O12 1.0 0.5425290999999999 0.5465765 0.09310546 1.0000\n O O13 1.0 0.74548078 0.45063622 0.78720992 1.0000\n O O14 1.0 0.78790609 0.78049961 0.57900543 1.0000\n O O15 1.0 0.58581972 0.86766 0.39329458 1.0000\n O O16 1.0 0.09415638999999998 0.81003511 0.41166047 1.0000\n O O17 1.0 0.5493637799999999 0.25451922 0.71279008 1.0000\n O O18 1.0 0.4534235 0.4574709 0.40689454 1.0000\n O O19 1.0 0.8711232399999997 0.8877364200000003 0.25774971 1.0000\n O O20 1.0 0.7760295799999999 0.07261747 0.46623704000000005 1.0000\n O O21 1.0 0.7663642299999999 0.47787825 0.23962860000000002 1.0000\n O O22 1.0 0.52212175 0.23363577 0.2603714 1.0000\n O O23 1.0 0.4506362199999996 0.74548178 0.28720992 1.0000\n O O24 1.0 0.47787825 0.76636423 0.7396286 1.0000\n O O25 1.0 0.26866267999999993 0.40314504 0.44249137 1.0000\n O O26 1.0 0.59165618 0.90328245 0.86660729 1.0000\n O O27 1.0 0.23363576999999983 0.52212175 0.7603714 1.0000\n O O28 1.0 0.88773642 0.87112324 0.75774971 1.0000\n O O29 1.0 0.22397041999999992 0.92738253 0.53376296 1.0000\n O O30 1.0 0.11226357999999999 0.12887676 0.24225028999999998 1.0000\n O O31 1.0 0.86766 0.58581972 0.89329458 1.0000\n O O32 1.0 0.09671654999999998 0.40834382 0.6333927099999999 1.0000\n O O33 1.0 0.5465764999999998 0.5425291000000001 0.59310546 1.0000\n O O34 1.0 0.21950038999999996 0.21209391000000002 0.9209945699999998 1.0000\n O O35 1.0 0.92738253 0.2239704200000001 0.03376296 1.0000\n O O36 1.0 0.4083438200000001 0.09671754999999999 0.13339271 1.0000\n O O37 1.0 0.9152647599999998 0.08473524000000003 0.25 1.0000\n O O38 1.0 0.45747089999999996 0.4534235 0.9068945399999999 1.0000\n O O39 1.0 0.12887676 0.11226358000000002 0.74225029 1.0000\n O O40 1.0 0.1323399999999999 0.4141802800000002 0.10670542 1.0000\n O O41 1.0 0.2545182199999999 0.5493637800000001 0.21279008 1.0000\n O O42 1.0 0.9058436099999998 0.18996489 0.5883395299999999 1.0000\n Np Np1 1.0 0.6628973623799999 0.6572308858200001 0.58630924554 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbf9c4ff-a80c-4476-b566-2595fc6d5c65", "mp_id": "mp-1095566", "action_prompt": "Insert a Au atom in the line between atoms at indices 5 and 6, and the inserted atom must be 0.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Co8B2\n_chemical_formula_sum \"La2 Co8 B2\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Co8B2Au\n_chemical_formula_sum \"La2 Co8 B2 Au1\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n Au Au1 1.0 0.4184999999999999 0.08149999999999999 0.789607 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb104f09-1edc-4124-b398-15fb54700c88", "mp_id": "mp-769018", "action_prompt": "Insert a Np atom in the line between atoms at indices 36 and 12, and the inserted atom must be 6.23 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8S12O48\n_chemical_formula_sum \"Li4 Fe8 S12 O48\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8S12O48Np\n_chemical_formula_sum \"Li4 Fe8 S12 O48 Np1\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n Np Np1 1.0 0.623253964 0.4418996200000001 0.4015369919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a84175fd-65cc-48f3-80f4-fc5cf75db1e0", "mp_id": "mp-1247260", "action_prompt": "Insert a Ga atom in the line between atoms at indices 1 and 34, and the inserted atom must be 5.38 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga16Te12N8\n_chemical_formula_sum \"Ga16 Te12 N8\"\n_cell_length_a 6.373513\n_cell_length_b 11.340364\n_cell_length_c 11.995175\n_cell_angle_alpha 90.00001488\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.5675140000000001 0.25 0.882578 1.0000\n Ga Ga2 1.0 0.067515 0.25 0.617422 1.0000\n Ga Ga3 1.0 0.43248600000000004 0.75 0.11742200000000001 1.0000\n Ga Ga4 1.0 0.9324850000000001 0.75 0.382578 1.0000\n Ga Ga5 1.0 0.9437060000000003 0.25 0.383667 1.0000\n Ga Ga6 1.0 0.4437060000000001 0.25 0.116333 1.0000\n Ga Ga7 1.0 0.056294 0.75 0.616333 1.0000\n Ga Ga8 1.0 0.556294 0.75 0.883667 1.0000\n Ga Ga9 1.0 0.7140280000000001 0.500014 0.009418 1.0000\n Ga Ga10 1.0 0.21402800000000008 0.999986 0.490582 1.0000\n Ga Ga11 1.0 0.285971 1.4000000000000001e-05 0.990582 1.0000\n Ga Ga12 1.0 0.7859710000000002 0.49998600000000004 0.509418 1.0000\n Ga Ga13 1.0 0.285972 0.49998600000000004 0.990582 1.0000\n Ga Ga14 1.0 0.785972 1.4000000000000001e-05 0.509418 1.0000\n Ga Ga15 1.0 0.7140290000000001 0.999986 0.009418 1.0000\n Ga Ga16 1.0 0.21402900000000005 0.500014 0.490582 1.0000\n Te Te1 1.0 0.016502 0.25 0.157863 1.0000\n Te Te2 1.0 0.516502 0.25 0.342137 1.0000\n Te Te3 1.0 0.9834980000000002 0.75 0.842137 1.0000\n Te Te4 1.0 0.48349800000000004 0.75 0.657863 1.0000\n Te Te5 1.0 0.513626 0.521965 0.335843 1.0000\n Te Te6 1.0 0.013626000000000003 0.978035 0.164157 1.0000\n Te Te7 1.0 0.4863740000000001 0.021965000000000002 0.664157 1.0000\n Te Te8 1.0 0.986374 0.47803500000000004 0.8358429999999999 1.0000\n Te Te9 1.0 0.4863740000000001 0.47803500000000004 0.664157 1.0000\n Te Te10 1.0 0.986374 0.021965000000000002 0.8358429999999999 1.0000\n Te Te11 1.0 0.513626 0.978035 0.335843 1.0000\n Te Te12 1.0 0.013626000000000003 0.521965 0.164157 1.0000\n N N1 1.0 0.501927 0.6230250000000002 0.985331 1.0000\n N N2 1.0 0.001927 0.876975 0.514669 1.0000\n N N3 1.0 0.49807300000000015 0.123025 0.014669000000000001 1.0000\n N N4 1.0 0.9980730000000001 0.376975 0.48533099999999996 1.0000\n N N5 1.0 0.49807300000000015 0.376975 0.014669000000000001 1.0000\n N N6 1.0 0.9980730000000001 0.123025 0.48533099999999996 1.0000\n N N7 1.0 0.501927 0.876975 0.985331 1.0000\n N N8 1.0 0.001927 0.6230250000000002 0.514669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga16Te12N8Ga\n_chemical_formula_sum \"Ga17 Te12 N8\"\n_cell_length_a 6.373513\n_cell_length_b 11.340364\n_cell_length_c 11.995175\n_cell_angle_alpha 90.00001488\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.5675140000000001 0.25 0.882578 1.0000\n Ga Ga2 1.0 0.067515 0.25 0.617422 1.0000\n Ga Ga3 1.0 0.43248600000000004 0.75 0.11742200000000001 1.0000\n Ga Ga4 1.0 0.9324850000000001 0.75 0.382578 1.0000\n Ga Ga5 1.0 0.9437060000000003 0.25 0.383667 1.0000\n Ga Ga6 1.0 0.4437060000000001 0.25 0.116333 1.0000\n Ga Ga7 1.0 0.056294 0.75 0.616333 1.0000\n Ga Ga8 1.0 0.556294 0.75 0.883667 1.0000\n Ga Ga9 1.0 0.7140280000000001 0.500014 0.009418 1.0000\n Ga Ga10 1.0 0.21402800000000008 0.999986 0.490582 1.0000\n Ga Ga11 1.0 0.285971 1.4000000000000001e-05 0.990582 1.0000\n Ga Ga12 1.0 0.7859710000000002 0.49998600000000004 0.509418 1.0000\n Ga Ga13 1.0 0.285972 0.49998600000000004 0.990582 1.0000\n Ga Ga14 1.0 0.785972 1.4000000000000001e-05 0.509418 1.0000\n Ga Ga15 1.0 0.7140290000000001 0.999986 0.009418 1.0000\n Ga Ga16 1.0 0.21402900000000005 0.500014 0.490582 1.0000\n Te Te1 1.0 0.016502 0.25 0.157863 1.0000\n Te Te2 1.0 0.516502 0.25 0.342137 1.0000\n Te Te3 1.0 0.9834980000000002 0.75 0.842137 1.0000\n Te Te4 1.0 0.48349800000000004 0.75 0.657863 1.0000\n Te Te5 1.0 0.513626 0.521965 0.335843 1.0000\n Te Te6 1.0 0.013626000000000003 0.978035 0.164157 1.0000\n Te Te7 1.0 0.4863740000000001 0.021965000000000002 0.664157 1.0000\n Te Te8 1.0 0.986374 0.47803500000000004 0.8358429999999999 1.0000\n Te Te9 1.0 0.4863740000000001 0.47803500000000004 0.664157 1.0000\n Te Te10 1.0 0.986374 0.021965000000000002 0.8358429999999999 1.0000\n Te Te11 1.0 0.513626 0.978035 0.335843 1.0000\n Te Te12 1.0 0.013626000000000003 0.521965 0.164157 1.0000\n N N1 1.0 0.501927 0.6230250000000002 0.985331 1.0000\n N N2 1.0 0.001927 0.876975 0.514669 1.0000\n N N3 1.0 0.49807300000000015 0.123025 0.014669000000000001 1.0000\n N N4 1.0 0.9980730000000001 0.376975 0.48533099999999996 1.0000\n N N5 1.0 0.49807300000000015 0.376975 0.014669000000000001 1.0000\n N N6 1.0 0.9980730000000001 0.123025 0.48533099999999996 1.0000\n N N7 1.0 0.501927 0.876975 0.985331 1.0000\n N N8 1.0 0.001927 0.6230250000000002 0.514669 1.0000\n Ga Ga17 1.0 0.3325063200000001 0.63245475 0.84184649 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adb7e8b7-6606-49ba-a766-5e2843c8accf", "mp_id": "mp-1194093", "action_prompt": "Insert a Fe atom in the line between atoms at indices 22 and 2, and the inserted atom must be 0.73 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural H16PtC4N2Cl6\n_chemical_formula_sum \"H16 Pt1 C4 N2 Cl6\"\n_cell_length_a 7.357655\n_cell_length_b 8.669492\n_cell_length_c 8.669492\n_cell_angle_alpha 73.89866996\n_cell_angle_beta 64.89099021\n_cell_angle_gamma 64.89099021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.5442099999999999 0.343573 0.343573 1.0000\n H H2 1.0 0.768644 0.343573 0.343573 1.0000\n H H3 1.0 0.4557899999999999 0.6564269999999994 0.6564270000000003 1.0000\n H H4 1.0 0.2313560000000002 0.6564269999999994 0.6564270000000003 1.0000\n H H5 1.0 0.721273 0.07616199999999997 0.4812910000000002 1.0000\n H H6 1.0 0.7212730000000002 0.48129099999999986 0.07616200000000004 1.0000\n H H7 1.0 0.27872700000000006 0.5187089999999995 0.9238380000000004 1.0000\n H H8 1.0 0.2787269999999999 0.9238379999999997 0.5187090000000003 1.0000\n H H9 1.0 0.710199 0.045897999999999974 0.28982300000000016 1.0000\n H H10 1.0 0.954079 0.289823 0.045898 1.0000\n H H11 1.0 0.2898010000000002 0.7101769999999996 0.9541020000000003 1.0000\n H H12 1.0 0.04592099999999984 0.9541020000000001 0.7101770000000003 1.0000\n H H13 1.0 0.28980099999999986 0.9541020000000001 0.7101770000000003 1.0000\n H H14 1.0 0.04592100000000007 0.7101769999999996 0.9541020000000003 1.0000\n H H15 1.0 0.710199 0.289823 0.045898 1.0000\n H H16 1.0 0.9540789999999999 0.045897999999999974 0.28982300000000016 1.0000\n Pt Pt1 1.0 0.0 0.4999999999999999 0.5 1.0000\n C C1 1.0 0.7787750000000001 0.10110099999999997 0.34135000000000015 1.0000\n C C2 1.0 0.7787749999999998 0.3413499999999998 0.10110100000000004 1.0000\n C C3 1.0 0.2212249999999998 0.65865 0.898899 1.0000\n C C4 1.0 0.22122499999999992 0.898899 0.65865 1.0000\n N N1 1.0 0.7099059999999998 0.290094 0.290094 1.0000\n N N2 1.0 0.29009399999999974 0.709906 0.7099060000000004 1.0000\n Cl Cl1 1.0 0.22973299999999985 0.34314599999999984 0.6568540000000004 1.0000\n Cl Cl2 1.0 0.770267 0.6568539999999999 0.3431460000000002 1.0000\n Cl Cl3 1.0 0.7702669999999998 0.34314599999999984 0.6568540000000004 1.0000\n Cl Cl4 1.0 0.22973300000000005 0.6568539999999999 0.3431460000000002 1.0000\n Cl Cl5 1.0 0.20047799999999993 0.299522 0.2995220000000002 1.0000\n Cl Cl6 1.0 0.7995219999999995 0.700478 0.7004780000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H16PtC4N2Cl6Fe\n_chemical_formula_sum \"H16 Pt1 C4 N2 Cl6 Fe1\"\n_cell_length_a 7.357655\n_cell_length_b 8.669492\n_cell_length_c 8.669492\n_cell_angle_alpha 73.89866996\n_cell_angle_beta 64.89099021\n_cell_angle_gamma 64.89099021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.5442099999999999 0.343573 0.343573 1.0000\n H H2 1.0 0.768644 0.343573 0.343573 1.0000\n H H3 1.0 0.4557899999999999 0.6564269999999994 0.6564270000000003 1.0000\n H H4 1.0 0.2313560000000002 0.6564269999999994 0.6564270000000003 1.0000\n H H5 1.0 0.721273 0.07616199999999997 0.4812910000000002 1.0000\n H H6 1.0 0.7212730000000002 0.48129099999999986 0.07616200000000004 1.0000\n H H7 1.0 0.27872700000000006 0.5187089999999995 0.9238380000000004 1.0000\n H H8 1.0 0.2787269999999999 0.9238379999999997 0.5187090000000003 1.0000\n H H9 1.0 0.710199 0.045897999999999974 0.28982300000000016 1.0000\n H H10 1.0 0.954079 0.289823 0.045898 1.0000\n H H11 1.0 0.2898010000000002 0.7101769999999996 0.9541020000000003 1.0000\n H H12 1.0 0.04592099999999984 0.9541020000000001 0.7101770000000003 1.0000\n H H13 1.0 0.28980099999999986 0.9541020000000001 0.7101770000000003 1.0000\n H H14 1.0 0.04592100000000007 0.7101769999999996 0.9541020000000003 1.0000\n H H15 1.0 0.710199 0.289823 0.045898 1.0000\n H H16 1.0 0.9540789999999999 0.045897999999999974 0.28982300000000016 1.0000\n Pt Pt1 1.0 0.0 0.4999999999999999 0.5 1.0000\n C C1 1.0 0.7787750000000001 0.10110099999999997 0.34135000000000015 1.0000\n C C2 1.0 0.7787749999999998 0.3413499999999998 0.10110100000000004 1.0000\n C C3 1.0 0.2212249999999998 0.65865 0.898899 1.0000\n C C4 1.0 0.22122499999999992 0.898899 0.65865 1.0000\n N N1 1.0 0.7099059999999998 0.290094 0.290094 1.0000\n N N2 1.0 0.29009399999999974 0.709906 0.7099060000000004 1.0000\n Cl Cl1 1.0 0.22973299999999985 0.34314599999999984 0.6568540000000004 1.0000\n Cl Cl2 1.0 0.770267 0.6568539999999999 0.3431460000000002 1.0000\n Cl Cl3 1.0 0.7702669999999998 0.34314599999999984 0.6568540000000004 1.0000\n Cl Cl4 1.0 0.22973300000000005 0.6568539999999999 0.3431460000000002 1.0000\n Cl Cl5 1.0 0.20047799999999993 0.299522 0.2995220000000002 1.0000\n Cl Cl6 1.0 0.7995219999999995 0.700478 0.7004780000000003 1.0000\n Fe Fe1 1.0 0.40657828799999973 0.6723102629999996 0.6723102630000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc6be634-1007-4d1c-a791-3938088f4df9", "mp_id": "mp-23390", "action_prompt": "Insert a Es atom in the line between atoms at indices 0 and 2, and the inserted atom must be 0.95 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Cd4Cl12\n_chemical_formula_sum \"Rb4 Cd4 Cl12\"\n_cell_length_a 4.05372776\n_cell_length_b 9.04405641\n_cell_length_c 15.05258048\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.06936008 0.6740202600000003 1.0000\n Rb Rb2 1.0 0.25 0.93063992 0.3259797400000002 1.0000\n Rb Rb3 1.0 0.75 0.56936008 0.82597974 1.0000\n Rb Rb4 1.0 0.25 0.43063992 0.17402026 1.0000\n Cd Cd1 1.0 0.75 0.33474201 0.44459413000000014 1.0000\n Cd Cd2 1.0 0.25 0.66525799 0.5554058700000003 1.0000\n Cd Cd3 1.0 0.75 0.8347420100000001 0.05540587 1.0000\n Cd Cd4 1.0 0.25 0.16525799 0.94459413 1.0000\n Cl Cl1 1.0 0.75 0.47492797 0.59985257 1.0000\n Cl Cl2 1.0 0.75 0.82898931 0.49521476000000014 1.0000\n Cl Cl3 1.0 0.25 0.67101069 0.99521476 1.0000\n Cl Cl4 1.0 0.75 0.32898931 0.00478524 1.0000\n Cl Cl5 1.0 0.25 0.28193546 0.7923202400000002 1.0000\n Cl Cl6 1.0 0.75 0.71806454 0.20767976000000007 1.0000\n Cl Cl7 1.0 0.25 0.78193546 0.70767976 1.0000\n Cl Cl8 1.0 0.25 0.52507203 0.4001474300000002 1.0000\n Cl Cl9 1.0 0.75 0.9749279699999999 0.9001474300000003 1.0000\n Cl Cl10 1.0 0.25 0.02507203 0.09985257000000004 1.0000\n Cl Cl11 1.0 0.75 0.21806454 0.29232024 1.0000\n Cl Cl12 1.0 0.25 0.17101069 0.50478524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Cd4Cl12Es\n_chemical_formula_sum \"Rb4 Cd4 Cl12 Es1\"\n_cell_length_a 4.05372776\n_cell_length_b 9.04405641\n_cell_length_c 15.05258048\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.06936008 0.6740202600000003 1.0000\n Rb Rb2 1.0 0.25 0.93063992 0.3259797400000002 1.0000\n Rb Rb3 1.0 0.75 0.56936008 0.82597974 1.0000\n Rb Rb4 1.0 0.25 0.43063992 0.17402026 1.0000\n Cd Cd1 1.0 0.75 0.33474201 0.44459413000000014 1.0000\n Cd Cd2 1.0 0.25 0.66525799 0.5554058700000003 1.0000\n Cd Cd3 1.0 0.75 0.8347420100000001 0.05540587 1.0000\n Cd Cd4 1.0 0.25 0.16525799 0.94459413 1.0000\n Cl Cl1 1.0 0.75 0.47492797 0.59985257 1.0000\n Cl Cl2 1.0 0.75 0.82898931 0.49521476000000014 1.0000\n Cl Cl3 1.0 0.25 0.67101069 0.99521476 1.0000\n Cl Cl4 1.0 0.75 0.32898931 0.00478524 1.0000\n Cl Cl5 1.0 0.25 0.28193546 0.7923202400000002 1.0000\n Cl Cl6 1.0 0.75 0.71806454 0.20767976000000007 1.0000\n Cl Cl7 1.0 0.25 0.78193546 0.70767976 1.0000\n Cl Cl8 1.0 0.25 0.52507203 0.4001474300000002 1.0000\n Cl Cl9 1.0 0.75 0.9749279699999999 0.9001474300000003 1.0000\n Cl Cl10 1.0 0.25 0.02507203 0.09985257000000004 1.0000\n Cl Cl11 1.0 0.75 0.21806454 0.29232024 1.0000\n Cl Cl12 1.0 0.25 0.17101069 0.50478524 1.0000\n Es Es1 1.0 0.75 0.16286008000000002 0.7024366827600002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98cc33b1-1cfe-4432-889a-df9d1416e617", "mp_id": "mp-769928", "action_prompt": "Insert a Er atom in the line between atoms at indices 10 and 0, and the inserted atom must be 3.86 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4NbV3O8\n_chemical_formula_sum \"Li4 Nb1 V3 O8\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4NbV3O8Er\n_chemical_formula_sum \"Li4 Nb1 V3 O8 Er1\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n Er Er1 1.0 0.9057865659999997 0.18425181400000007 0.456193607 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f8565cf-f39c-4186-a8c3-0b83059ff408", "mp_id": "mp-1027074", "action_prompt": "Insert a Sg atom in the line between atoms at indices 2 and 11, and the inserted atom must be 3.01 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2\"\n_cell_length_a 3.39790831\n_cell_length_b 3.3979083100000005\n_cell_length_c 38.813791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705841 1.0000\n Te Te2 1.0 0.333333 0.666667 0.421074 1.0000\n Te Te3 1.0 0.333333 0.666667 0.518087 1.0000\n Te Te4 1.0 0.0 0.0 0.609362 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093953 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.657637 1.0000\n W W1 1.0 0.0 0.0 0.469585 1.0000\n W W2 1.0 0.333333 0.666667 0.281778 1.0000\n Se Se1 1.0 0.0 0.0 0.32449 1.0000\n Se Se2 1.0 0.0 0.0 0.23905200000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.05521399999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.132676 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2Sg\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2 Sg1\"\n_cell_length_a 3.39790831\n_cell_length_b 3.3979083100000005\n_cell_length_c 38.813791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705841 1.0000\n Te Te2 1.0 0.333333 0.666667 0.421074 1.0000\n Te Te3 1.0 0.333333 0.666667 0.518087 1.0000\n Te Te4 1.0 0.0 0.0 0.609362 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093953 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.657637 1.0000\n W W1 1.0 0.0 0.0 0.469585 1.0000\n W W2 1.0 0.333333 0.666667 0.281778 1.0000\n Se Se1 1.0 0.0 0.0 0.32449 1.0000\n Se Se2 1.0 0.0 0.0 0.23905200000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.05521399999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.132676 1.0000\n Sg Sg1 1.0 0.333333 0.666667 0.44061938900000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d42a17bb-3770-40eb-a396-32813f4b1221", "mp_id": "mp-30823", "action_prompt": "Insert a Am atom in the line between atoms at indices 5 and 12, and the inserted atom must be 7.09 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu10Os6\n_chemical_formula_sum \"Pu10 Os6\"\n_cell_length_a 8.23288286\n_cell_length_b 8.23288286\n_cell_length_c 8.23288286\n_cell_angle_alpha 96.50346547\n_cell_angle_beta 96.50346547\n_cell_angle_gamma 140.66682847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.7500000000000001 0.25000000000000006 0.5 1.0000\n Pu Pu2 1.0 0.25 0.75 0.5 1.0000\n Pu Pu3 1.0 0.219436 0.9129660000000002 0.132402 1.0000\n Pu Pu4 1.0 0.087034 0.219436 0.306469 1.0000\n Pu Pu5 1.0 0.9129660000000003 0.7805640000000001 0.6935310000000001 1.0000\n Pu Pu6 1.0 0.7805639999999999 0.08703400000000021 0.8675980000000003 1.0000\n Pu Pu7 1.0 0.4129660000000001 0.7194360000000001 0.132402 1.0000\n Pu Pu8 1.0 0.587034 0.2805640000000002 0.8675980000000003 1.0000\n Pu Pu9 1.0 0.719436 0.587034 0.306469 1.0000\n Pu Pu10 1.0 0.28056399999999987 0.41296600000000006 0.6935310000000001 1.0000\n Os Os1 1.0 0.25 0.25 0.0 1.0000\n Os Os2 1.0 0.75 0.75 0.0 1.0000\n Os Os3 1.0 0.6504640000000002 0.8495360000000001 0.5 1.0000\n Os Os4 1.0 0.15046400000000001 0.6504640000000003 0.8009290000000003 1.0000\n Os Os5 1.0 0.8495359999999994 0.349536 0.19907100000000008 1.0000\n Os Os6 1.0 0.349536 0.15046400000000001 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu10Os6Am\n_chemical_formula_sum \"Pu10 Os6 Am1\"\n_cell_length_a 8.23288286\n_cell_length_b 8.23288286\n_cell_length_c 8.23288286\n_cell_angle_alpha 96.50346547\n_cell_angle_beta 96.50346547\n_cell_angle_gamma 140.66682847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.7500000000000001 0.25000000000000006 0.5 1.0000\n Pu Pu2 1.0 0.25 0.75 0.5 1.0000\n Pu Pu3 1.0 0.219436 0.9129660000000002 0.132402 1.0000\n Pu Pu4 1.0 0.087034 0.219436 0.306469 1.0000\n Pu Pu5 1.0 0.9129660000000003 0.7805640000000001 0.6935310000000001 1.0000\n Pu Pu6 1.0 0.7805639999999999 0.08703400000000021 0.8675980000000003 1.0000\n Pu Pu7 1.0 0.4129660000000001 0.7194360000000001 0.132402 1.0000\n Pu Pu8 1.0 0.587034 0.2805640000000002 0.8675980000000003 1.0000\n Pu Pu9 1.0 0.719436 0.587034 0.306469 1.0000\n Pu Pu10 1.0 0.28056399999999987 0.41296600000000006 0.6935310000000001 1.0000\n Os Os1 1.0 0.25 0.25 0.0 1.0000\n Os Os2 1.0 0.75 0.75 0.0 1.0000\n Os Os3 1.0 0.6504640000000002 0.8495360000000001 0.5 1.0000\n Os Os4 1.0 0.15046400000000001 0.6504640000000003 0.8009290000000003 1.0000\n Os Os5 1.0 0.8495359999999994 0.349536 0.19907100000000008 1.0000\n Os Os6 1.0 0.349536 0.15046400000000001 0.5 1.0000\n Am Am1 1.0 0.6649051 0.764898278 0.540803378 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25fe4248-1756-4e2e-8e76-e32328cc5398", "mp_id": "mp-1853", "action_prompt": "Insert a Cf atom in the line between atoms at indices 29 and 6, and the inserted atom must be 3.84 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6P28\n_chemical_formula_sum \"Sr6 P28\"\n_cell_length_a 6.36835152\n_cell_length_b 9.92603614\n_cell_length_c 12.8016994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.80179759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.69318543 0.11271636999999998 0.8430516000000001 1.0000\n Sr Sr4 1.0 0.80681457 0.38728363 0.3430516 1.0000\n Sr Sr5 1.0 0.30681457000000006 0.88728363 0.15694840000000002 1.0000\n Sr Sr6 1.0 0.19318543 0.6127163699999999 0.6569484 1.0000\n P P1 1.0 0.33693422 0.04919572 0.67676018 1.0000\n P P2 1.0 0.16306578000000002 0.4508042799999999 0.17676018000000004 1.0000\n P P3 1.0 0.66306578 0.95080428 0.32323982 1.0000\n P P4 1.0 0.83693422 0.54919572 0.8232398200000001 1.0000\n P P5 1.0 0.5757028300000001 0.1411863 0.58297962 1.0000\n P P6 1.0 0.92429717 0.35881369999999996 0.08297962000000003 1.0000\n P P7 1.0 0.42429717 0.8588136999999999 0.4170203800000001 1.0000\n P P8 1.0 0.07570283000000004 0.6411862999999999 0.91702038 1.0000\n P P9 1.0 0.14686739 0.22868615 0.70863852 1.0000\n P P10 1.0 0.35313261 0.27131385 0.20863852 1.0000\n P P11 1.0 0.8531326100000001 0.7713138499999999 0.29136148 1.0000\n P P12 1.0 0.64686739 0.72868615 0.7913614800000002 1.0000\n P P13 1.0 0.1036533 0.3184179 0.5528201500000001 1.0000\n P P14 1.0 0.39634670000000005 0.18158209999999994 0.05282015 1.0000\n P P15 1.0 0.8963467000000002 0.6815820999999999 0.44717985000000005 1.0000\n P P16 1.0 0.6036533 0.8184179 0.94717985 1.0000\n P P17 1.0 0.38829359000000013 0.36132252 0.7732685300000001 1.0000\n P P18 1.0 0.11170641000000003 0.13867748 0.27326853 1.0000\n P P19 1.0 0.61170641 0.63867748 0.22673147000000005 1.0000\n P P20 1.0 0.88829359 0.86132252 0.72673147 1.0000\n P P21 1.0 0.07318834 0.18457282 0.00316668 1.0000\n P P22 1.0 0.42681166 0.3154271799999999 0.50316668 1.0000\n P P23 1.0 0.92681166 0.81542718 0.9968333200000001 1.0000\n P P24 1.0 0.57318834 0.68457282 0.49683332 1.0000\n P P25 1.0 0.61424548 0.3532056499999999 0.64791438 1.0000\n P P26 1.0 0.8857545200000002 0.14679435 0.14791438 1.0000\n P P27 1.0 0.38575452000000005 0.64679435 0.3520856200000001 1.0000\n P P28 1.0 0.11424548 0.85320565 0.8520856200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6P28Cf\n_chemical_formula_sum \"Sr6 P28 Cf1\"\n_cell_length_a 6.36835152\n_cell_length_b 9.92603614\n_cell_length_c 12.8016994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.80179759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.69318543 0.11271636999999998 0.8430516000000001 1.0000\n Sr Sr4 1.0 0.80681457 0.38728363 0.3430516 1.0000\n Sr Sr5 1.0 0.30681457000000006 0.88728363 0.15694840000000002 1.0000\n Sr Sr6 1.0 0.19318543 0.6127163699999999 0.6569484 1.0000\n P P1 1.0 0.33693422 0.04919572 0.67676018 1.0000\n P P2 1.0 0.16306578000000002 0.4508042799999999 0.17676018000000004 1.0000\n P P3 1.0 0.66306578 0.95080428 0.32323982 1.0000\n P P4 1.0 0.83693422 0.54919572 0.8232398200000001 1.0000\n P P5 1.0 0.5757028300000001 0.1411863 0.58297962 1.0000\n P P6 1.0 0.92429717 0.35881369999999996 0.08297962000000003 1.0000\n P P7 1.0 0.42429717 0.8588136999999999 0.4170203800000001 1.0000\n P P8 1.0 0.07570283000000004 0.6411862999999999 0.91702038 1.0000\n P P9 1.0 0.14686739 0.22868615 0.70863852 1.0000\n P P10 1.0 0.35313261 0.27131385 0.20863852 1.0000\n P P11 1.0 0.8531326100000001 0.7713138499999999 0.29136148 1.0000\n P P12 1.0 0.64686739 0.72868615 0.7913614800000002 1.0000\n P P13 1.0 0.1036533 0.3184179 0.5528201500000001 1.0000\n P P14 1.0 0.39634670000000005 0.18158209999999994 0.05282015 1.0000\n P P15 1.0 0.8963467000000002 0.6815820999999999 0.44717985000000005 1.0000\n P P16 1.0 0.6036533 0.8184179 0.94717985 1.0000\n P P17 1.0 0.38829359000000013 0.36132252 0.7732685300000001 1.0000\n P P18 1.0 0.11170641000000003 0.13867748 0.27326853 1.0000\n P P19 1.0 0.61170641 0.63867748 0.22673147000000005 1.0000\n P P20 1.0 0.88829359 0.86132252 0.72673147 1.0000\n P P21 1.0 0.07318834 0.18457282 0.00316668 1.0000\n P P22 1.0 0.42681166 0.3154271799999999 0.50316668 1.0000\n P P23 1.0 0.92681166 0.81542718 0.9968333200000001 1.0000\n P P24 1.0 0.57318834 0.68457282 0.49683332 1.0000\n P P25 1.0 0.61424548 0.3532056499999999 0.64791438 1.0000\n P P26 1.0 0.8857545200000002 0.14679435 0.14791438 1.0000\n P P27 1.0 0.38575452000000005 0.64679435 0.3520856200000001 1.0000\n P P28 1.0 0.11424548 0.85320565 0.8520856200000002 1.0000\n Cf Cf1 1.0 0.44159479515999994 0.3306677752999999 0.59705258102 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "698bc945-f4bd-4e8b-b2ac-857062596766", "mp_id": "mp-636519", "action_prompt": "Insert a Db atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.62 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni2Rh4O8\n_chemical_formula_sum \"Ni2 Rh4 O8\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni2Rh4O8Db\n_chemical_formula_sum \"Ni2 Rh4 O8 Db1\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n Db Db1 1.0 0.7812921780000001 0.481812557 0.240927111 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c714909-9f9e-408f-a3ea-903ae21f0825", "mp_id": "mp-1217721", "action_prompt": "Insert a Te atom in the line between atoms at indices 2 and 16, and the inserted atom must be 1.62 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Al8Fe4\n_chemical_formula_sum \"Tb6 Al8 Fe4\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Al8Fe4Te\n_chemical_formula_sum \"Tb6 Al8 Fe4 Te1\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n Te Te1 1.0 0.7514664590000001 0.24835897800000006 0.688169755 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65641a10-dab5-4047-821d-8e724d4f0362", "mp_id": "mp-1016278", "action_prompt": "Insert a Au atom in the line between atoms at indices 0 and 13, and the inserted atom must be 2.47 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Mg12\n_chemical_formula_sum \"Ba2 Sr2 Mg12\"\n_cell_length_a 5.385899\n_cell_length_b 7.274363\n_cell_length_c 12.831551\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.16809999999999994 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.0 0.6681 1.0000\n Sr Sr1 1.0 0.4999999999999999 0.0 0.16814099999999998 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.4999999999999999 0.6681409999999998 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.252314 0.41982099999999983 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.747686 0.41982099999999983 1.0000\n Mg Mg3 1.0 0.0 0.755651 0.05819 1.0000\n Mg Mg4 1.0 0.0 0.244349 0.05819 1.0000\n Mg Mg5 1.0 0.0 0.0 0.353213 1.0000\n Mg Mg6 1.0 0.0 0.4999999999999999 0.35452 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.752314 0.9198209999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.247686 0.9198209999999999 1.0000\n Mg Mg9 1.0 0.0 0.255651 0.5581899999999999 1.0000\n Mg Mg10 1.0 0.0 0.744349 0.5581899999999999 1.0000\n Mg Mg11 1.0 0.0 0.4999999999999999 0.853213 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8545199999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Mg12Au\n_chemical_formula_sum \"Ba2 Sr2 Mg12 Au1\"\n_cell_length_a 5.385899\n_cell_length_b 7.274363\n_cell_length_c 12.831551\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.16809999999999994 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.0 0.6681 1.0000\n Sr Sr1 1.0 0.4999999999999999 0.0 0.16814099999999998 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.4999999999999999 0.6681409999999998 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.252314 0.41982099999999983 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.747686 0.41982099999999983 1.0000\n Mg Mg3 1.0 0.0 0.755651 0.05819 1.0000\n Mg Mg4 1.0 0.0 0.244349 0.05819 1.0000\n Mg Mg5 1.0 0.0 0.0 0.353213 1.0000\n Mg Mg6 1.0 0.0 0.4999999999999999 0.35452 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.752314 0.9198209999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.247686 0.9198209999999999 1.0000\n Mg Mg9 1.0 0.0 0.255651 0.5581899999999999 1.0000\n Mg Mg10 1.0 0.0 0.744349 0.5581899999999999 1.0000\n Mg Mg11 1.0 0.0 0.4999999999999999 0.853213 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8545199999999996 1.0000\n Au Au1 1.0 0.2925 0.601404835 0.3299873499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89419a32-4322-47ad-a3ce-ff8cc6da9c38", "mp_id": "mp-627575", "action_prompt": "Insert a Cu atom in the line between atoms at indices 10 and 20, and the inserted atom must be 6.24 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Zr6CBr18\n_chemical_formula_sum \"K4 Zr6 C1 Br18\"\n_cell_length_a 10.24659448\n_cell_length_b 10.41837033\n_cell_length_c 10.51199309\n_cell_angle_alpha 118.51662427\n_cell_angle_beta 100.16129462\n_cell_angle_gamma 103.98655482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.18634274 0.72569105 0.5652116 1.0000\n K K2 1.0 0.84816849 0.96231386 0.77309591 1.0000\n K K3 1.0 0.15183151 0.03768614 0.22690409 1.0000\n K K4 1.0 0.8136572599999999 0.27430895 0.4347884 1.0000\n Zr Zr1 1.0 0.35068165 0.4441099600000001 0.77204459 1.0000\n Zr Zr2 1.0 0.36348674 0.62568817 0.13217826 1.0000\n Zr Zr3 1.0 0.64438346 0.73643664 0.04455721 1.0000\n Zr Zr4 1.0 0.64931835 0.5558900399999999 0.22795541 1.0000\n Zr Zr5 1.0 0.35561654 0.26356336 0.95544279 1.0000\n Zr Zr6 1.0 0.63651326 0.37431183 0.86782174 1.0000\n C C1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.8252789199999999 0.4213080800000001 0.11106126 1.0000\n Br Br2 1.0 0.5160020600000002 0.7081619000000001 0.41493099 1.0000\n Br Br3 1.0 0.17531722 0.9732224300000001 0.89982156 1.0000\n Br Br4 1.0 0.17472108 0.57869192 0.88893874 1.0000\n Br Br5 1.0 0.8350808699999999 0.8382101900000001 0.31542163 1.0000\n Br Br6 1.0 0.5046873 0.293011 0.21186247 1.0000\n Br Br7 1.0 0.7988787499999999 0.22067598000000005 0.70768472 1.0000\n Br Br8 1.0 0.16491913 0.16178980999999998 0.68457837 1.0000\n Br Br9 1.0 0.50932584 0.9160222400000001 0.20072035 1.0000\n Br Br10 1.0 0.82171223 0.62899784 0.90141844 1.0000\n Br Br11 1.0 0.2011212500000001 0.7793240200000002 0.29231528 1.0000\n Br Br12 1.0 0.16397751999999996 0.37839615 0.49357534999999997 1.0000\n Br Br13 1.0 0.49531270000000005 0.7069890000000002 0.78813753 1.0000\n Br Br14 1.0 0.82468278 0.026777570000000004 0.10017844 1.0000\n Br Br15 1.0 0.48399794 0.2918381 0.58506901 1.0000\n Br Br16 1.0 0.17828777 0.3710021600000001 0.09858156 1.0000\n Br Br17 1.0 0.8360224799999999 0.62160385 0.50642465 1.0000\n Br Br18 1.0 0.49067416 0.08397775999999997 0.79927965 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Zr6CBr18Cu\n_chemical_formula_sum \"K4 Zr6 C1 Br18 Cu1\"\n_cell_length_a 10.24659448\n_cell_length_b 10.41837033\n_cell_length_c 10.51199309\n_cell_angle_alpha 118.51662427\n_cell_angle_beta 100.16129462\n_cell_angle_gamma 103.98655482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.18634274 0.72569105 0.5652116 1.0000\n K K2 1.0 0.84816849 0.96231386 0.77309591 1.0000\n K K3 1.0 0.15183151 0.03768614 0.22690409 1.0000\n K K4 1.0 0.8136572599999999 0.27430895 0.4347884 1.0000\n Zr Zr1 1.0 0.35068165 0.4441099600000001 0.77204459 1.0000\n Zr Zr2 1.0 0.36348674 0.62568817 0.13217826 1.0000\n Zr Zr3 1.0 0.64438346 0.73643664 0.04455721 1.0000\n Zr Zr4 1.0 0.64931835 0.5558900399999999 0.22795541 1.0000\n Zr Zr5 1.0 0.35561654 0.26356336 0.95544279 1.0000\n Zr Zr6 1.0 0.63651326 0.37431183 0.86782174 1.0000\n C C1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.8252789199999999 0.4213080800000001 0.11106126 1.0000\n Br Br2 1.0 0.5160020600000002 0.7081619000000001 0.41493099 1.0000\n Br Br3 1.0 0.17531722 0.9732224300000001 0.89982156 1.0000\n Br Br4 1.0 0.17472108 0.57869192 0.88893874 1.0000\n Br Br5 1.0 0.8350808699999999 0.8382101900000001 0.31542163 1.0000\n Br Br6 1.0 0.5046873 0.293011 0.21186247 1.0000\n Br Br7 1.0 0.7988787499999999 0.22067598000000005 0.70768472 1.0000\n Br Br8 1.0 0.16491913 0.16178980999999998 0.68457837 1.0000\n Br Br9 1.0 0.50932584 0.9160222400000001 0.20072035 1.0000\n Br Br10 1.0 0.82171223 0.62899784 0.90141844 1.0000\n Br Br11 1.0 0.2011212500000001 0.7793240200000002 0.29231528 1.0000\n Br Br12 1.0 0.16397751999999996 0.37839615 0.49357534999999997 1.0000\n Br Br13 1.0 0.49531270000000005 0.7069890000000002 0.78813753 1.0000\n Br Br14 1.0 0.82468278 0.026777570000000004 0.10017844 1.0000\n Br Br15 1.0 0.48399794 0.2918381 0.58506901 1.0000\n Br Br16 1.0 0.17828777 0.3710021600000001 0.09858156 1.0000\n Br Br17 1.0 0.8360224799999999 0.62160385 0.50642465 1.0000\n Br Br18 1.0 0.49067416 0.08397775999999997 0.79927965 1.0000\n Cu Cu1 1.0 0.7287373955299999 0.59171746424 0.6409085108400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0a5df06-8f42-4224-9292-a98331b0c8ec", "mp_id": "mp-1045731", "action_prompt": "Insert a Fm atom in the line between atoms at indices 68 and 16, and the inserted atom must be 4.98 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56Fm\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56 Fm1\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n Fm Fm1 1.0 0.35393927999999986 0.31556934000000003 0.49891503000000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc6552af-660c-46cd-926e-8cbc3e790d31", "mp_id": "mp-766011", "action_prompt": "Insert a Y atom in the line between atoms at indices 12 and 6, and the inserted atom must be 2.12 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10Y\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10 Y1\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n Y Y1 1.0 0.34529919706999995 0.41242416207 0.36085683334999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "776567c2-e20f-4d86-8a6e-6d78553fba03", "mp_id": "mp-557500", "action_prompt": "Insert a Tm atom in the line between atoms at indices 9 and 7, and the inserted atom must be 1.59 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNiP2S6\n_chemical_formula_sum \"Li1 Ni1 P2 S6\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNiP2S6Tm\n_chemical_formula_sum \"Li1 Ni1 P2 S6 Tm1\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n Tm Tm1 1.0 0.697244168 0.8128176900000001 0.560414482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27fd211b-a235-4e0e-a688-f77f3a0afb6a", "mp_id": "mp-2229628", "action_prompt": "Insert a Am atom in the line between atoms at indices 4 and 12, and the inserted atom must be 3.19 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4OF11\n_chemical_formula_sum \"Mg1 Co4 O1 F11\"\n_cell_length_a 7.35809105\n_cell_length_b 5.22556949\n_cell_length_c 5.55298967\n_cell_angle_alpha 89.62041699\n_cell_angle_beta 94.15737183\n_cell_angle_gamma 89.9231588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7054069999999997 0.017503 0.607399 1.0000\n Co Co1 1.0 0.984673 0.483799 0.492597 1.0000\n Co Co2 1.0 0.01241 0.9974219999999999 0.013076 1.0000\n Co Co3 1.0 0.4945539999999998 0.504123 0.49745 1.0000\n Co Co4 1.0 0.489485 0.012067 0.014053 1.0000\n O O1 1.0 0.752054 0.38037300000000007 0.497724 1.0000\n F F1 1.0 0.25773699999999994 0.855567 0.017461 1.0000\n F F2 1.0 0.064284 0.180795 0.305818 1.0000\n F F3 1.0 0.235244 0.593578 0.505338 1.0000\n F F4 1.0 0.06361699999999998 0.27093999999999996 0.8159370000000001 1.0000\n F F5 1.0 0.573424 0.8428029999999999 0.327055 1.0000\n F F6 1.0 0.44262 0.3063409999999999 0.169446 1.0000\n F F7 1.0 0.568384 0.7379569999999999 0.8089350000000001 1.0000\n F F8 1.0 0.45492499999999986 0.173003 0.684796 1.0000\n F F9 1.0 0.935063 0.713357 0.179447 1.0000\n F F10 1.0 0.929798 0.819625 0.684238 1.0000\n F F11 1.0 0.7492809999999998 0.12325 0.9667280000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4OF11Am\n_chemical_formula_sum \"Mg1 Co4 O1 F11 Am1\"\n_cell_length_a 7.35809105\n_cell_length_b 5.22556949\n_cell_length_c 5.55298967\n_cell_angle_alpha 89.62041699\n_cell_angle_beta 94.15737183\n_cell_angle_gamma 89.9231588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7054069999999997 0.017503 0.607399 1.0000\n Co Co1 1.0 0.984673 0.483799 0.492597 1.0000\n Co Co2 1.0 0.01241 0.9974219999999999 0.013076 1.0000\n Co Co3 1.0 0.4945539999999998 0.504123 0.49745 1.0000\n Co Co4 1.0 0.489485 0.012067 0.014053 1.0000\n O O1 1.0 0.752054 0.38037300000000007 0.497724 1.0000\n F F1 1.0 0.25773699999999994 0.855567 0.017461 1.0000\n F F2 1.0 0.064284 0.180795 0.305818 1.0000\n F F3 1.0 0.235244 0.593578 0.505338 1.0000\n F F4 1.0 0.06361699999999998 0.27093999999999996 0.8159370000000001 1.0000\n F F5 1.0 0.573424 0.8428029999999999 0.327055 1.0000\n F F6 1.0 0.44262 0.3063409999999999 0.169446 1.0000\n F F7 1.0 0.568384 0.7379569999999999 0.8089350000000001 1.0000\n F F8 1.0 0.45492499999999986 0.173003 0.684796 1.0000\n F F9 1.0 0.935063 0.713357 0.179447 1.0000\n F F10 1.0 0.929798 0.819625 0.684238 1.0000\n F F11 1.0 0.7492809999999998 0.12325 0.9667280000000001 1.0000\n Am Am1 1.0 0.532642753 0.40912883 0.44885345400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1649911-83f4-47ea-b7fa-6e91027d6eed", "mp_id": "mp-1213937", "action_prompt": "Insert a Li atom in the line between atoms at indices 15 and 11, and the inserted atom must be 4.52 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24Li\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24 Li1\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n Li Li1 1.0 0.35945451 0.537090411 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcc6a049-1daf-46d7-8a58-af617397b2ac", "mp_id": "mp-755986", "action_prompt": "Insert a Th atom in the line between atoms at indices 19 and 6, and the inserted atom must be 6.88 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2Cr6O16\n_chemical_formula_sum \"Li4 Nb2 Cr6 O16\"\n_cell_length_a 6.0295925\n_cell_length_b 6.05194869\n_cell_length_c 10.40976803\n_cell_angle_alpha 106.70751515\n_cell_angle_beta 90.00068047\n_cell_angle_gamma 60.12215707999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.30713500000000005 0.38572400000000007 0.564563 1.0000\n Li Li2 1.0 0.807125 0.385748 0.064591 1.0000\n Li Li3 1.0 0.192786 0.614424 0.935719 1.0000\n Li Li4 1.0 0.6927960000000001 0.614402 0.4356979999999999 1.0000\n Nb Nb1 1.0 0.7503530000000002 0.49928500000000003 0.749621 1.0000\n Nb Nb2 1.0 0.25037299999999996 0.499253 0.249596 1.0000\n Cr Cr1 1.0 0.750173 0.9998929999999999 0.7506649999999999 1.0000\n Cr Cr2 1.0 0.2499160000000001 0.999914 0.750679 1.0000\n Cr Cr3 1.0 0.00011599999999997318 0.999747 0.499281 1.0000\n Cr Cr4 1.0 0.25013899999999994 0.99995 0.25072099999999997 1.0000\n Cr Cr5 1.0 0.7499219999999999 0.9999470000000001 0.250713 1.0000\n Cr Cr6 1.0 0.5002029999999998 0.9996210000000001 0.999228 1.0000\n O O1 1.0 0.10145399999999999 0.797034 0.63265 1.0000\n O O2 1.0 0.601482 0.7970360000000001 0.13263 1.0000\n O O3 1.0 0.39671900000000004 0.2065579999999998 0.8670299999999999 1.0000\n O O4 1.0 0.896723 0.20655399999999996 0.36702999999999997 1.0000\n O O5 1.0 0.878319 0.243357 0.858566 1.0000\n O O6 1.0 0.378325 0.24335100000000004 0.358544 1.0000\n O O7 1.0 0.6528599999999999 0.24239400000000003 0.63142 1.0000\n O O8 1.0 0.15275100000000008 0.24245700000000003 0.13148699999999997 1.0000\n O O9 1.0 0.10474800000000016 0.2424279999999998 0.6314649999999998 1.0000\n O O10 1.0 0.604792 0.24245900000000004 0.13148799999999997 1.0000\n O O11 1.0 0.39503900000000014 0.755999 0.8681179999999997 1.0000\n O O12 1.0 0.895063 0.7559929999999999 0.3680939999999999 1.0000\n O O13 1.0 0.8489600000000002 0.7560050000000001 0.8681259999999998 1.0000\n O O14 1.0 0.3489610000000001 0.756008 0.36813 1.0000\n O O15 1.0 0.621384 0.757226 0.642076 1.0000\n O O16 1.0 0.12138300000000003 0.757233 0.142073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2Cr6O16Th\n_chemical_formula_sum \"Li4 Nb2 Cr6 O16 Th1\"\n_cell_length_a 6.0295925\n_cell_length_b 6.05194869\n_cell_length_c 10.40976803\n_cell_angle_alpha 106.70751515\n_cell_angle_beta 90.00068047\n_cell_angle_gamma 60.12215707999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.30713500000000005 0.38572400000000007 0.564563 1.0000\n Li Li2 1.0 0.807125 0.385748 0.064591 1.0000\n Li Li3 1.0 0.192786 0.614424 0.935719 1.0000\n Li Li4 1.0 0.6927960000000001 0.614402 0.4356979999999999 1.0000\n Nb Nb1 1.0 0.7503530000000002 0.49928500000000003 0.749621 1.0000\n Nb Nb2 1.0 0.25037299999999996 0.499253 0.249596 1.0000\n Cr Cr1 1.0 0.750173 0.9998929999999999 0.7506649999999999 1.0000\n Cr Cr2 1.0 0.2499160000000001 0.999914 0.750679 1.0000\n Cr Cr3 1.0 0.00011599999999997318 0.999747 0.499281 1.0000\n Cr Cr4 1.0 0.25013899999999994 0.99995 0.25072099999999997 1.0000\n Cr Cr5 1.0 0.7499219999999999 0.9999470000000001 0.250713 1.0000\n Cr Cr6 1.0 0.5002029999999998 0.9996210000000001 0.999228 1.0000\n O O1 1.0 0.10145399999999999 0.797034 0.63265 1.0000\n O O2 1.0 0.601482 0.7970360000000001 0.13263 1.0000\n O O3 1.0 0.39671900000000004 0.2065579999999998 0.8670299999999999 1.0000\n O O4 1.0 0.896723 0.20655399999999996 0.36702999999999997 1.0000\n O O5 1.0 0.878319 0.243357 0.858566 1.0000\n O O6 1.0 0.378325 0.24335100000000004 0.358544 1.0000\n O O7 1.0 0.6528599999999999 0.24239400000000003 0.63142 1.0000\n O O8 1.0 0.15275100000000008 0.24245700000000003 0.13148699999999997 1.0000\n O O9 1.0 0.10474800000000016 0.2424279999999998 0.6314649999999998 1.0000\n O O10 1.0 0.604792 0.24245900000000004 0.13148799999999997 1.0000\n O O11 1.0 0.39503900000000014 0.755999 0.8681179999999997 1.0000\n O O12 1.0 0.895063 0.7559929999999999 0.3680939999999999 1.0000\n O O13 1.0 0.8489600000000002 0.7560050000000001 0.8681259999999998 1.0000\n O O14 1.0 0.3489610000000001 0.756008 0.36813 1.0000\n O O15 1.0 0.621384 0.757226 0.642076 1.0000\n O O16 1.0 0.12138300000000003 0.757233 0.142073 1.0000\n Th Th1 1.0 0.627104068 0.843861184 0.623114332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8de1d408-01e5-42bc-b495-011ce02e06b6", "mp_id": "mp-2223616", "action_prompt": "Insert a Sg atom in the line between atoms at indices 2 and 1, and the inserted atom must be 1.18 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCuH4O2F2\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCuH4O2F2Sg\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2 Sg1\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n Sg Sg1 1.0 0.7203824532900001 0.40905724188000003 0.42528580601 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "372c6d16-06d0-419e-9d5c-12b86e8750c2", "mp_id": "mp-1095566", "action_prompt": "Insert a Ho atom in the line between atoms at indices 0 and 11, and the inserted atom must be 0.51 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Co8B2\n_chemical_formula_sum \"La2 Co8 B2\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Co8B2Ho\n_chemical_formula_sum \"La2 Co8 B2 Ho1\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n Ho Ho1 1.0 0.057333275999999996 0.11466672399999998 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da55cafe-97c7-4248-b1aa-c315eed28dbf", "mp_id": "mp-557006", "action_prompt": "Insert a Db atom in the line between atoms at indices 14 and 10, and the inserted atom must be 1.87 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12\n_chemical_formula_sum \"Na8 Sb4 S4 O16 F12\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12Db\n_chemical_formula_sum \"Na8 Sb4 S4 O16 F12 Db1\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n Db Db1 1.0 0.7555549192000002 0.51706552464 0.61653084848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43d48507-9c00-476d-be0d-e62278fd936b", "mp_id": "mp-1233200", "action_prompt": "Insert a Bk atom in the line between atoms at indices 9 and 13, and the inserted atom must be 3.92 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn6O4F8\n_chemical_formula_sum \"Mg1 Mn6 O4 F8\"\n_cell_length_a 5.30340774\n_cell_length_b 8.03750096\n_cell_length_c 5.67783079\n_cell_angle_alpha 91.17807209\n_cell_angle_beta 95.38871773\n_cell_angle_gamma 84.53706938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027146 0.167611 0.699721 1.0000\n Mn Mn1 1.0 0.498155 0.997431 0.522333 1.0000\n Mn Mn2 1.0 0.530613 0.670141 0.141372 1.0000\n Mn Mn3 1.0 0.5027700000000002 0.353522 0.82306 1.0000\n Mn Mn4 1.0 0.962697 0.685326 0.658585 1.0000\n Mn Mn5 1.0 0.04110199999999999 0.366548 0.289225 1.0000\n Mn Mn6 1.0 0.9090600000000002 0.918995 0.136531 1.0000\n O O1 1.0 0.748437 0.761088 0.897406 1.0000\n O O2 1.0 0.731819 0.787431 0.404459 1.0000\n O O3 1.0 0.687713 0.455281 0.125032 1.0000\n O O4 1.0 0.314822 0.2365800000000001 0.539439 1.0000\n F F1 1.0 0.846368 0.409249 0.642882 1.0000\n F F2 1.0 0.840027 0.12103300000000004 0.372398 1.0000\n F F3 1.0 0.733257 0.106941 0.8556400000000001 1.0000\n F F4 1.0 0.249608 0.586852 0.892768 1.0000\n F F5 1.0 0.3049680000000001 0.890742 0.181427 1.0000\n F F6 1.0 0.19321499999999997 0.598244 0.404894 1.0000\n F F7 1.0 0.197016 0.23708800000000008 0.005685 1.0000\n F F8 1.0 0.167314 0.924894 0.688394 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn6O4F8Bk\n_chemical_formula_sum \"Mg1 Mn6 O4 F8 Bk1\"\n_cell_length_a 5.30340774\n_cell_length_b 8.03750096\n_cell_length_c 5.67783079\n_cell_angle_alpha 91.17807209\n_cell_angle_beta 95.38871773\n_cell_angle_gamma 84.53706938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027146 0.167611 0.699721 1.0000\n Mn Mn1 1.0 0.498155 0.997431 0.522333 1.0000\n Mn Mn2 1.0 0.530613 0.670141 0.141372 1.0000\n Mn Mn3 1.0 0.5027700000000002 0.353522 0.82306 1.0000\n Mn Mn4 1.0 0.962697 0.685326 0.658585 1.0000\n Mn Mn5 1.0 0.04110199999999999 0.366548 0.289225 1.0000\n Mn Mn6 1.0 0.9090600000000002 0.918995 0.136531 1.0000\n O O1 1.0 0.748437 0.761088 0.897406 1.0000\n O O2 1.0 0.731819 0.787431 0.404459 1.0000\n O O3 1.0 0.687713 0.455281 0.125032 1.0000\n O O4 1.0 0.314822 0.2365800000000001 0.539439 1.0000\n F F1 1.0 0.846368 0.409249 0.642882 1.0000\n F F2 1.0 0.840027 0.12103300000000004 0.372398 1.0000\n F F3 1.0 0.733257 0.106941 0.8556400000000001 1.0000\n F F4 1.0 0.249608 0.586852 0.892768 1.0000\n F F5 1.0 0.3049680000000001 0.890742 0.181427 1.0000\n F F6 1.0 0.19321499999999997 0.598244 0.404894 1.0000\n F F7 1.0 0.197016 0.23708800000000008 0.005685 1.0000\n F F8 1.0 0.167314 0.924894 0.688394 1.0000\n Bk Bk1 1.0 0.72323732 0.1835758 0.69490624 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1297b10a-fe41-46a8-948b-44c73f0b998a", "mp_id": "mp-1233358", "action_prompt": "Insert a Sb atom in the line between atoms at indices 13 and 16, and the inserted atom must be 2.05 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaV6O11F\n_chemical_formula_sum \"Ca1 V6 O11 F1\"\n_cell_length_a 4.61079484\n_cell_length_b 4.734470019999999\n_cell_length_c 10.72654479\n_cell_angle_alpha 90.32530835\n_cell_angle_beta 79.88642504\n_cell_angle_gamma 87.87571552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.15759600000000007 0.44725000000000004 0.806284 1.0000\n V V1 1.0 0.08975100000000004 0.935716 0.061799 1.0000\n V V2 1.0 0.970906 0.915252 0.326912 1.0000\n V V3 1.0 0.916224 0.002349000000000002 0.602306 1.0000\n V V4 1.0 0.5377610000000002 0.43451 0.172019 1.0000\n V V5 1.0 0.646211 0.9240070000000001 0.8997140000000001 1.0000\n V V6 1.0 0.398358 0.407307 0.449355 1.0000\n O O1 1.0 0.218673 0.701684 0.178865 1.0000\n O O2 1.0 0.13536200000000004 0.729132 0.47247199999999995 1.0000\n O O3 1.0 0.1941120000000001 0.923461 0.885375 1.0000\n O O4 1.0 0.429584 0.193511 0.042562 1.0000\n O O5 1.0 0.28718800000000005 0.220076 0.315235 1.0000\n O O6 1.0 0.21281600000000003 0.262411 0.6099 1.0000\n O O7 1.0 0.77415 0.66322 0.024850000000000004 1.0000\n O O8 1.0 0.666195 0.616627 0.310841 1.0000\n O O9 1.0 0.790967 0.758959 0.737786 1.0000\n O O10 1.0 0.854978 0.143097 0.177947 1.0000\n O O11 1.0 0.721406 0.145223 0.469135 1.0000\n F F1 1.0 0.6644300000000001 0.270649 0.792354 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaV6O11FSb\n_chemical_formula_sum \"Ca1 V6 O11 F1 Sb1\"\n_cell_length_a 4.61079484\n_cell_length_b 4.734470019999999\n_cell_length_c 10.72654479\n_cell_angle_alpha 90.32530835\n_cell_angle_beta 79.88642504\n_cell_angle_gamma 87.87571552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.15759600000000007 0.44725000000000004 0.806284 1.0000\n V V1 1.0 0.08975100000000004 0.935716 0.061799 1.0000\n V V2 1.0 0.970906 0.915252 0.326912 1.0000\n V V3 1.0 0.916224 0.002349000000000002 0.602306 1.0000\n V V4 1.0 0.5377610000000002 0.43451 0.172019 1.0000\n V V5 1.0 0.646211 0.9240070000000001 0.8997140000000001 1.0000\n V V6 1.0 0.398358 0.407307 0.449355 1.0000\n O O1 1.0 0.218673 0.701684 0.178865 1.0000\n O O2 1.0 0.13536200000000004 0.729132 0.47247199999999995 1.0000\n O O3 1.0 0.1941120000000001 0.923461 0.885375 1.0000\n O O4 1.0 0.429584 0.193511 0.042562 1.0000\n O O5 1.0 0.28718800000000005 0.220076 0.315235 1.0000\n O O6 1.0 0.21281600000000003 0.262411 0.6099 1.0000\n O O7 1.0 0.77415 0.66322 0.024850000000000004 1.0000\n O O8 1.0 0.666195 0.616627 0.310841 1.0000\n O O9 1.0 0.790967 0.758959 0.737786 1.0000\n O O10 1.0 0.854978 0.143097 0.177947 1.0000\n O O11 1.0 0.721406 0.145223 0.469135 1.0000\n F F1 1.0 0.6644300000000001 0.270649 0.792354 1.0000\n Sb Sb1 1.0 0.829032212 0.31005648299999994 0.128802863 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5c5d5cb-09e6-46e4-acbb-591a92ca0edb", "mp_id": "mp-1289597", "action_prompt": "Insert a Sr atom in the line between atoms at indices 10 and 8, and the inserted atom must be 1.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4B4O12\n_chemical_formula_sum \"Mn4 B4 O12\"\n_cell_length_a 4.68409486\n_cell_length_b 5.45749631\n_cell_length_c 7.34317133\n_cell_angle_alpha 75.2461238\n_cell_angle_beta 86.0185133\n_cell_angle_gamma 87.58288049\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999925 0.50000151 0.49999986 1.0000\n Mn Mn2 1.0 0.49999487 0.4999962100000001 0.99999429 1.0000\n Mn Mn3 1.0 0.99999884 0.99999856 0.9999984599999999 1.0000\n Mn Mn4 1.0 7.180000000000362e-06 2.2800000000148237e-06 0.50000432 1.0000\n B B1 1.0 0.00641928000000001 0.5068232499999997 0.24290955 1.0000\n B B2 1.0 0.50660205 0.007086360000000083 0.7430784299999997 1.0000\n B B3 1.0 0.99357759 0.49317547999999994 0.7570907399999999 1.0000\n B B4 1.0 0.49340260999999996 0.99291688 0.25692232 1.0000\n O O1 1.0 0.8007332500000001 0.99896077 0.73687099 1.0000\n O O2 1.0 0.30056878 0.49839988 0.23684754 1.0000\n O O3 1.0 0.14622372000000003 0.6455755999999999 0.60438169 1.0000\n O O4 1.0 0.64593383 0.14544553 0.10427253 1.0000\n O O5 1.0 0.63853985 0.83590579 0.39980955 1.0000\n O O6 1.0 0.13864432 0.33597721 0.89998101 1.0000\n O O7 1.0 0.36146421 0.16409366 0.6001895299999999 1.0000\n O O8 1.0 0.8613487400000001 0.66402622 0.1000166 1.0000\n O O9 1.0 0.85376947 0.35441948 0.3956266 1.0000\n O O10 1.0 0.35406516 0.85455473 0.89572684 1.0000\n O O11 1.0 0.19926445999999998 0.001039669999999994 0.26313777 1.0000\n O O12 1.0 0.69944052 0.5016009200000001 0.7631413699999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4B4O12Sr\n_chemical_formula_sum \"Mn4 B4 O12 Sr1\"\n_cell_length_a 4.68409486\n_cell_length_b 5.45749631\n_cell_length_c 7.34317133\n_cell_angle_alpha 75.2461238\n_cell_angle_beta 86.0185133\n_cell_angle_gamma 87.58288049\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999925 0.50000151 0.49999986 1.0000\n Mn Mn2 1.0 0.49999487 0.4999962100000001 0.99999429 1.0000\n Mn Mn3 1.0 0.99999884 0.99999856 0.9999984599999999 1.0000\n Mn Mn4 1.0 7.180000000000362e-06 2.2800000000148237e-06 0.50000432 1.0000\n B B1 1.0 0.00641928000000001 0.5068232499999997 0.24290955 1.0000\n B B2 1.0 0.50660205 0.007086360000000083 0.7430784299999997 1.0000\n B B3 1.0 0.99357759 0.49317547999999994 0.7570907399999999 1.0000\n B B4 1.0 0.49340260999999996 0.99291688 0.25692232 1.0000\n O O1 1.0 0.8007332500000001 0.99896077 0.73687099 1.0000\n O O2 1.0 0.30056878 0.49839988 0.23684754 1.0000\n O O3 1.0 0.14622372000000003 0.6455755999999999 0.60438169 1.0000\n O O4 1.0 0.64593383 0.14544553 0.10427253 1.0000\n O O5 1.0 0.63853985 0.83590579 0.39980955 1.0000\n O O6 1.0 0.13864432 0.33597721 0.89998101 1.0000\n O O7 1.0 0.36146421 0.16409366 0.6001895299999999 1.0000\n O O8 1.0 0.8613487400000001 0.66402622 0.1000166 1.0000\n O O9 1.0 0.85376947 0.35441948 0.3956266 1.0000\n O O10 1.0 0.35406516 0.85455473 0.89572684 1.0000\n O O11 1.0 0.19926445999999998 0.001039669999999994 0.26313777 1.0000\n O O12 1.0 0.69944052 0.5016009200000001 0.7631413699999998 1.0000\n Sr Sr1 1.0 0.3131236501500001 0.7356888183499998 0.6381664615 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9b6eb29f-3c34-4c8c-a631-0027dbd7b653", "mp_id": "mp-17822", "action_prompt": "Insert a Bi atom in the line between atoms at indices 20 and 16, and the inserted atom must be 1.50 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Mo4O24\n_chemical_formula_sum \"Dy8 Mo4 O24\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Mo4O24Bi\n_chemical_formula_sum \"Dy8 Mo4 O24 Bi1\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n Bi Bi1 1.0 0.15565992319999997 0.6681685242400002 0.34224863903999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd3e6549-740a-46f2-90f8-f52320586fb9", "mp_id": "mp-1238837", "action_prompt": "Insert a Na atom in the line between atoms at indices 27 and 34, and the inserted atom must be 2.25 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural B24H24\n_chemical_formula_sum \"B24 H24\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n", "output": "data_image0\n_chemical_formula_structural B24H24Na\n_chemical_formula_sum \"B24 H24 Na1\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n Na Na1 1.0 0.7222677199999998 0.6557877599999999 0.46815592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1d42334-0cbb-4b6c-a528-2e03183f5d95", "mp_id": "mp-557589", "action_prompt": "Insert a Ts atom in the line between atoms at indices 46 and 13, and the inserted atom must be 3.73 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36\n_chemical_formula_sum \"Tl4 Zn4 P12 O36\"\n_cell_length_a 5.225835\n_cell_length_b 12.118744\n_cell_length_c 13.154656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.078799 0.140852 0.25 1.0000\n Tl Tl2 1.0 0.921201 0.859148 0.75 1.0000\n Tl Tl3 1.0 0.078799 0.3591480000000001 0.75 1.0000\n Tl Tl4 1.0 0.921201 0.640852 0.25 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.51021 0.9155480000000003 0.134696 1.0000\n P P2 1.0 0.48979 0.08445200000000001 0.634696 1.0000\n P P3 1.0 0.51021 0.584452 0.865304 1.0000\n P P4 1.0 0.250495 0.75 0.0 1.0000\n P P5 1.0 0.51021 0.9155480000000003 0.365304 1.0000\n P P6 1.0 0.48979 0.415548 0.365304 1.0000\n P P7 1.0 0.250495 0.75 0.49999999999999994 1.0000\n P P8 1.0 0.749505 0.25 0.49999999999999994 1.0000\n P P9 1.0 0.48979 0.415548 0.134696 1.0000\n P P10 1.0 0.51021 0.584452 0.634696 1.0000\n P P11 1.0 0.48979 0.08445200000000001 0.865304 1.0000\n P P12 1.0 0.749505 0.25 0.0 1.0000\n O O1 1.0 0.550699 0.29759 0.417389 1.0000\n O O2 1.0 0.550699 0.29759 0.082611 1.0000\n O O3 1.0 0.791973 0.9373300000000001 0.373881 1.0000\n O O4 1.0 0.449301 0.7975900000000001 0.417389 1.0000\n O O5 1.0 0.323147 0.002889 0.398899 1.0000\n O O6 1.0 0.449301 0.70241 0.9173890000000001 1.0000\n O O7 1.0 0.550699 0.20241 0.582611 1.0000\n O O8 1.0 0.104594 0.657592 0.049404 1.0000\n O O9 1.0 0.323147 0.4971110000000001 0.8988990000000001 1.0000\n O O10 1.0 0.55706 0.379345 0.25 1.0000\n O O11 1.0 0.676853 0.502889 0.398899 1.0000\n O O12 1.0 0.44294000000000006 0.620655 0.75 1.0000\n O O13 1.0 0.791973 0.56267 0.626119 1.0000\n O O14 1.0 0.676853 0.997111 0.8988990000000001 1.0000\n O O15 1.0 0.20802699999999996 0.43733 0.126119 1.0000\n O O16 1.0 0.104594 0.657592 0.450596 1.0000\n O O17 1.0 0.44294000000000006 0.879345 0.25 1.0000\n O O18 1.0 0.676853 0.997111 0.601101 1.0000\n O O19 1.0 0.104594 0.8424080000000003 0.950596 1.0000\n O O20 1.0 0.449301 0.70241 0.582611 1.0000\n O O21 1.0 0.20802699999999996 0.06267 0.626119 1.0000\n O O22 1.0 0.323147 0.002889 0.101101 1.0000\n O O23 1.0 0.676853 0.502889 0.101101 1.0000\n O O24 1.0 0.20802699999999996 0.06267 0.8738810000000001 1.0000\n O O25 1.0 0.20802699999999996 0.43733 0.373881 1.0000\n O O26 1.0 0.895406 0.157592 0.450596 1.0000\n O O27 1.0 0.791973 0.56267 0.8738810000000001 1.0000\n O O28 1.0 0.55706 0.12065500000000001 0.75 1.0000\n O O29 1.0 0.104594 0.8424080000000003 0.549404 1.0000\n O O30 1.0 0.323147 0.4971110000000001 0.601101 1.0000\n O O31 1.0 0.895406 0.157592 0.049404 1.0000\n O O32 1.0 0.550699 0.20241 0.9173890000000001 1.0000\n O O33 1.0 0.791973 0.9373300000000001 0.126119 1.0000\n O O34 1.0 0.895406 0.342408 0.950596 1.0000\n O O35 1.0 0.895406 0.342408 0.549404 1.0000\n O O36 1.0 0.449301 0.7975900000000001 0.082611 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36Ts\n_chemical_formula_sum \"Tl4 Zn4 P12 O36 Ts1\"\n_cell_length_a 5.225835\n_cell_length_b 12.118744\n_cell_length_c 13.154656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.078799 0.140852 0.25 1.0000\n Tl Tl2 1.0 0.921201 0.859148 0.75 1.0000\n Tl Tl3 1.0 0.078799 0.3591480000000001 0.75 1.0000\n Tl Tl4 1.0 0.921201 0.640852 0.25 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.51021 0.9155480000000003 0.134696 1.0000\n P P2 1.0 0.48979 0.08445200000000001 0.634696 1.0000\n P P3 1.0 0.51021 0.584452 0.865304 1.0000\n P P4 1.0 0.250495 0.75 0.0 1.0000\n P P5 1.0 0.51021 0.9155480000000003 0.365304 1.0000\n P P6 1.0 0.48979 0.415548 0.365304 1.0000\n P P7 1.0 0.250495 0.75 0.49999999999999994 1.0000\n P P8 1.0 0.749505 0.25 0.49999999999999994 1.0000\n P P9 1.0 0.48979 0.415548 0.134696 1.0000\n P P10 1.0 0.51021 0.584452 0.634696 1.0000\n P P11 1.0 0.48979 0.08445200000000001 0.865304 1.0000\n P P12 1.0 0.749505 0.25 0.0 1.0000\n O O1 1.0 0.550699 0.29759 0.417389 1.0000\n O O2 1.0 0.550699 0.29759 0.082611 1.0000\n O O3 1.0 0.791973 0.9373300000000001 0.373881 1.0000\n O O4 1.0 0.449301 0.7975900000000001 0.417389 1.0000\n O O5 1.0 0.323147 0.002889 0.398899 1.0000\n O O6 1.0 0.449301 0.70241 0.9173890000000001 1.0000\n O O7 1.0 0.550699 0.20241 0.582611 1.0000\n O O8 1.0 0.104594 0.657592 0.049404 1.0000\n O O9 1.0 0.323147 0.4971110000000001 0.8988990000000001 1.0000\n O O10 1.0 0.55706 0.379345 0.25 1.0000\n O O11 1.0 0.676853 0.502889 0.398899 1.0000\n O O12 1.0 0.44294000000000006 0.620655 0.75 1.0000\n O O13 1.0 0.791973 0.56267 0.626119 1.0000\n O O14 1.0 0.676853 0.997111 0.8988990000000001 1.0000\n O O15 1.0 0.20802699999999996 0.43733 0.126119 1.0000\n O O16 1.0 0.104594 0.657592 0.450596 1.0000\n O O17 1.0 0.44294000000000006 0.879345 0.25 1.0000\n O O18 1.0 0.676853 0.997111 0.601101 1.0000\n O O19 1.0 0.104594 0.8424080000000003 0.950596 1.0000\n O O20 1.0 0.449301 0.70241 0.582611 1.0000\n O O21 1.0 0.20802699999999996 0.06267 0.626119 1.0000\n O O22 1.0 0.323147 0.002889 0.101101 1.0000\n O O23 1.0 0.676853 0.502889 0.101101 1.0000\n O O24 1.0 0.20802699999999996 0.06267 0.8738810000000001 1.0000\n O O25 1.0 0.20802699999999996 0.43733 0.373881 1.0000\n O O26 1.0 0.895406 0.157592 0.450596 1.0000\n O O27 1.0 0.791973 0.56267 0.8738810000000001 1.0000\n O O28 1.0 0.55706 0.12065500000000001 0.75 1.0000\n O O29 1.0 0.104594 0.8424080000000003 0.549404 1.0000\n O O30 1.0 0.323147 0.4971110000000001 0.601101 1.0000\n O O31 1.0 0.895406 0.157592 0.049404 1.0000\n O O32 1.0 0.550699 0.20241 0.9173890000000001 1.0000\n O O33 1.0 0.791973 0.9373300000000001 0.126119 1.0000\n O O34 1.0 0.895406 0.342408 0.950596 1.0000\n O O35 1.0 0.895406 0.342408 0.549404 1.0000\n O O36 1.0 0.449301 0.7975900000000001 0.082611 1.0000\n Ts Ts1 1.0 0.633326925 0.48543095 0.606878075 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3dc2d04-499c-42d0-a4cb-938b716f2f97", "mp_id": "mp-1236223", "action_prompt": "Insert a Og atom in the line between atoms at indices 10 and 4, and the inserted atom must be 2.65 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4LiC2O6\n_chemical_formula_sum \"K4 Li1 C2 O6\"\n_cell_length_a 5.45322769\n_cell_length_b 5.45322843\n_cell_length_c 11.29581576\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000701000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.75 1.0000\n K K2 1.0 0.333333 0.666667 0.24999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.41714443999999995 1.0000\n K K4 1.0 0.0 0.0 0.08285556 1.0000\n Li Li1 1.0 0.0 0.0 0.75 1.0000\n C C1 1.0 0.333333 0.666667 0.75 1.0000\n C C2 1.0 0.666667 0.333333 0.24999999999999994 1.0000\n O O1 1.0 0.60756388 0.80378194 0.75 1.0000\n O O2 1.0 0.39235779000000004 0.1961784 0.24999999999999994 1.0000\n O O3 1.0 0.8038216 0.60764221 0.24999999999999994 1.0000\n O O4 1.0 0.19621806000000014 0.80378194 0.75 1.0000\n O O5 1.0 0.19621806 0.39243612 0.75 1.0000\n O O6 1.0 0.8038216 0.1961784 0.24999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4LiC2O6Og\n_chemical_formula_sum \"K4 Li1 C2 O6 Og1\"\n_cell_length_a 5.45322769\n_cell_length_b 5.45322843\n_cell_length_c 11.29581576\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000701000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.75 1.0000\n K K2 1.0 0.333333 0.666667 0.24999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.41714443999999995 1.0000\n K K4 1.0 0.0 0.0 0.08285556 1.0000\n Li Li1 1.0 0.0 0.0 0.75 1.0000\n C C1 1.0 0.333333 0.666667 0.75 1.0000\n C C2 1.0 0.666667 0.333333 0.24999999999999994 1.0000\n O O1 1.0 0.60756388 0.80378194 0.75 1.0000\n O O2 1.0 0.39235779000000004 0.1961784 0.24999999999999994 1.0000\n O O3 1.0 0.8038216 0.60764221 0.24999999999999994 1.0000\n O O4 1.0 0.19621806000000014 0.80378194 0.75 1.0000\n O O5 1.0 0.19621806 0.39243612 0.75 1.0000\n O O6 1.0 0.8038216 0.1961784 0.24999999999999994 1.0000\n Og Og1 1.0 0.06494817786000004 0.26605182214 0.75 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c4bdc36-740f-48ef-a341-a4f10b85091b", "mp_id": "mp-1209288", "action_prompt": "Insert a Es atom in the line between atoms at indices 1 and 8, and the inserted atom must be 3.75 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Te4As4\n_chemical_formula_sum \"Pr4 Te4 As4\"\n_cell_length_a 4.16353513\n_cell_length_b 7.82507677\n_cell_length_c 10.30957707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.7258172400000004 0.84239893 1.0000\n Pr Pr2 1.0 0.75 0.27418276 0.15760107 1.0000\n Pr Pr3 1.0 0.75 0.7741827600000002 0.34239893 1.0000\n Pr Pr4 1.0 0.25 0.22581724000000009 0.65760107 1.0000\n Te Te1 1.0 0.25 0.59089425 0.14910505 1.0000\n Te Te2 1.0 0.75 0.40910575000000016 0.85089495 1.0000\n Te Te3 1.0 0.75 0.90910575 0.64910505 1.0000\n Te Te4 1.0 0.25 0.09089425 0.3508949499999999 1.0000\n As As1 1.0 0.25 0.58993584 0.53823479 1.0000\n As As2 1.0 0.75 0.41006416 0.46176520999999987 1.0000\n As As3 1.0 0.75 0.9100641600000003 0.03823479 1.0000\n As As4 1.0 0.25 0.08993584 0.9617652099999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Te4As4Es\n_chemical_formula_sum \"Pr4 Te4 As4 Es1\"\n_cell_length_a 4.16353513\n_cell_length_b 7.82507677\n_cell_length_c 10.30957707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.7258172400000004 0.84239893 1.0000\n Pr Pr2 1.0 0.75 0.27418276 0.15760107 1.0000\n Pr Pr3 1.0 0.75 0.7741827600000002 0.34239893 1.0000\n Pr Pr4 1.0 0.25 0.22581724000000009 0.65760107 1.0000\n Te Te1 1.0 0.25 0.59089425 0.14910505 1.0000\n Te Te2 1.0 0.75 0.40910575000000016 0.85089495 1.0000\n Te Te3 1.0 0.75 0.90910575 0.64910505 1.0000\n Te Te4 1.0 0.25 0.09089425 0.3508949499999999 1.0000\n As As1 1.0 0.25 0.58993584 0.53823479 1.0000\n As As2 1.0 0.75 0.41006416 0.46176520999999987 1.0000\n As As3 1.0 0.75 0.9100641600000003 0.03823479 1.0000\n As As4 1.0 0.25 0.08993584 0.9617652099999999 1.0000\n Es Es1 1.0 0.381 0.50720853304 0.43850875535999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d38bbdb-41fb-4acb-aa3d-a036b00c2769", "mp_id": "mp-1232387", "action_prompt": "Insert a Ga atom in the line between atoms at indices 15 and 5, and the inserted atom must be 1.79 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Mg4S16\n_chemical_formula_sum \"Y8 Mg4 S16\"\n_cell_length_a 7.962579\n_cell_length_b 7.298803\n_cell_length_c 11.468396\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.04066 0.75 0.30895 1.0000\n Y Y2 1.0 0.9593400000000003 0.25 0.69105 1.0000\n Y Y3 1.0 0.45934 0.25 0.80895 1.0000\n Y Y4 1.0 0.54066 0.75 0.19105 1.0000\n Y Y5 1.0 0.071798 0.25 0.020289 1.0000\n Y Y6 1.0 0.928202 0.75 0.979711 1.0000\n Y Y7 1.0 0.4282020000000002 0.75 0.520289 1.0000\n Y Y8 1.0 0.5717980000000004 0.25 0.47971100000000005 1.0000\n Mg Mg1 1.0 0.180831 0.25 0.407529 1.0000\n Mg Mg2 1.0 0.819169 0.75 0.592471 1.0000\n Mg Mg3 1.0 0.319169 0.75 0.907529 1.0000\n Mg Mg4 1.0 0.6808310000000003 0.25 0.092471 1.0000\n S S1 1.0 0.1296970000000001 0.502042 0.842503 1.0000\n S S2 1.0 0.870303 0.49795799999999996 0.157497 1.0000\n S S3 1.0 0.370303 0.49795799999999996 0.342503 1.0000\n S S4 1.0 0.629697 0.502042 0.657497 1.0000\n S S5 1.0 0.629697 0.997958 0.657497 1.0000\n S S6 1.0 0.370303 0.002042 0.342503 1.0000\n S S7 1.0 0.870303 0.002042 0.157497 1.0000\n S S8 1.0 0.1296970000000001 0.997958 0.842503 1.0000\n S S9 1.0 0.895585 0.25 0.45644 1.0000\n S S10 1.0 0.10441500000000004 0.75 0.54356 1.0000\n S S11 1.0 0.6044150000000004 0.75 0.95644 1.0000\n S S12 1.0 0.395585 0.25 0.04356 1.0000\n S S13 1.0 0.22099300000000008 0.75 0.109698 1.0000\n S S14 1.0 0.779007 0.25 0.8903020000000001 1.0000\n S S15 1.0 0.27900700000000017 0.25 0.609698 1.0000\n S S16 1.0 0.720993 0.75 0.39030200000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Mg4S16Ga\n_chemical_formula_sum \"Y8 Mg4 S16 Ga1\"\n_cell_length_a 7.962579\n_cell_length_b 7.298803\n_cell_length_c 11.468396\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.04066 0.75 0.30895 1.0000\n Y Y2 1.0 0.9593400000000003 0.25 0.69105 1.0000\n Y Y3 1.0 0.45934 0.25 0.80895 1.0000\n Y Y4 1.0 0.54066 0.75 0.19105 1.0000\n Y Y5 1.0 0.071798 0.25 0.020289 1.0000\n Y Y6 1.0 0.928202 0.75 0.979711 1.0000\n Y Y7 1.0 0.4282020000000002 0.75 0.520289 1.0000\n Y Y8 1.0 0.5717980000000004 0.25 0.47971100000000005 1.0000\n Mg Mg1 1.0 0.180831 0.25 0.407529 1.0000\n Mg Mg2 1.0 0.819169 0.75 0.592471 1.0000\n Mg Mg3 1.0 0.319169 0.75 0.907529 1.0000\n Mg Mg4 1.0 0.6808310000000003 0.25 0.092471 1.0000\n S S1 1.0 0.1296970000000001 0.502042 0.842503 1.0000\n S S2 1.0 0.870303 0.49795799999999996 0.157497 1.0000\n S S3 1.0 0.370303 0.49795799999999996 0.342503 1.0000\n S S4 1.0 0.629697 0.502042 0.657497 1.0000\n S S5 1.0 0.629697 0.997958 0.657497 1.0000\n S S6 1.0 0.370303 0.002042 0.342503 1.0000\n S S7 1.0 0.870303 0.002042 0.157497 1.0000\n S S8 1.0 0.1296970000000001 0.997958 0.842503 1.0000\n S S9 1.0 0.895585 0.25 0.45644 1.0000\n S S10 1.0 0.10441500000000004 0.75 0.54356 1.0000\n S S11 1.0 0.6044150000000004 0.75 0.95644 1.0000\n S S12 1.0 0.395585 0.25 0.04356 1.0000\n S S13 1.0 0.22099300000000008 0.75 0.109698 1.0000\n S S14 1.0 0.779007 0.25 0.8903020000000001 1.0000\n S S15 1.0 0.27900700000000017 0.25 0.609698 1.0000\n S S16 1.0 0.720993 0.75 0.39030200000000004 1.0000\n Ga Ga1 1.0 0.74193488 0.595274208 0.7786494640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bce67a87-3c3c-46af-a980-2e1e43a56dfe", "mp_id": "mp-1205713", "action_prompt": "Insert a Ga atom in the line between atoms at indices 3 and 1, and the inserted atom must be 4.79 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YUO6\n_chemical_formula_sum \"Ba2 Y1 U1 O6\"\n_cell_length_a 6.2390294\n_cell_length_b 6.2390294\n_cell_length_c 6.2390294\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Y Y1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.755833 0.24416700000000002 0.244167 1.0000\n O O2 1.0 0.24416699999999986 0.7558330000000002 0.755833 1.0000\n O O3 1.0 0.24416699999999986 0.7558330000000002 0.244167 1.0000\n O O4 1.0 0.755833 0.24416700000000002 0.755833 1.0000\n O O5 1.0 0.244167 0.24416700000000002 0.755833 1.0000\n O O6 1.0 0.7558329999999999 0.7558330000000002 0.244167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YUO6Ga\n_chemical_formula_sum \"Ba2 Y1 U1 O6 Ga1\"\n_cell_length_a 6.2390294\n_cell_length_b 6.2390294\n_cell_length_c 6.2390294\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Y Y1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.755833 0.24416700000000002 0.244167 1.0000\n O O2 1.0 0.24416699999999986 0.7558330000000002 0.755833 1.0000\n O O3 1.0 0.24416699999999986 0.7558330000000002 0.244167 1.0000\n O O4 1.0 0.755833 0.24416700000000002 0.755833 1.0000\n O O5 1.0 0.244167 0.24416700000000002 0.755833 1.0000\n O O6 1.0 0.7558329999999999 0.7558330000000002 0.244167 1.0000\n Ga Ga1 1.0 0.31350000000000006 0.3135 0.3135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4225e026-89ee-4b94-bc73-01aa6ef0f065", "mp_id": "mp-780430", "action_prompt": "Insert a Po atom in the line between atoms at indices 9 and 3, and the inserted atom must be 4.31 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2Fe4P6O24\n_chemical_formula_sum \"V2 Fe4 P6 O24\"\n_cell_length_a 8.43947482\n_cell_length_b 8.43947482\n_cell_length_c 8.43947559\n_cell_angle_alpha 61.69571962999999\n_cell_angle_beta 61.69571962999999\n_cell_angle_gamma 61.69572487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.5000000000000001 0.4999999999999997 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.6463559999999998 0.646356 0.646356 1.0000\n Fe Fe2 1.0 0.14635599999999999 0.146356 0.146356 1.0000\n Fe Fe3 1.0 0.8536440000000005 0.853644 0.8536439999999998 1.0000\n Fe Fe4 1.0 0.353644 0.35364400000000007 0.353644 1.0000\n P P1 1.0 0.9527430000000001 0.25 0.547257 1.0000\n P P2 1.0 0.5472570000000001 0.952743 0.25 1.0000\n P P3 1.0 0.25 0.547257 0.952743 1.0000\n P P4 1.0 0.7500000000000004 0.452743 0.047257 1.0000\n P P5 1.0 0.45274299999999995 0.04725699999999993 0.7500000000000001 1.0000\n P P6 1.0 0.04725700000000004 0.75 0.452743 1.0000\n O O1 1.0 0.5040820000000001 0.10636700000000002 0.3243249999999999 1.0000\n O O2 1.0 0.3243249999999999 0.504082 0.106367 1.0000\n O O3 1.0 0.10636700000000004 0.324325 0.504082 1.0000\n O O4 1.0 0.9375709999999999 0.09561900000000004 0.7500539999999999 1.0000\n O O5 1.0 0.995918 0.17567500000000003 0.393633 1.0000\n O O6 1.0 0.749946 0.404381 0.562429 1.0000\n O O7 1.0 0.7500540000000001 0.937571 0.095619 1.0000\n O O8 1.0 0.562429 0.749946 0.404381 1.0000\n O O9 1.0 0.824325 0.606367 0.004082 1.0000\n O O10 1.0 0.404381 0.562429 0.749946 1.0000\n O O11 1.0 0.9043810000000001 0.24994599999999997 0.062429 1.0000\n O O12 1.0 0.6063670000000001 0.004081999999999988 0.824325 1.0000\n O O13 1.0 0.3936330000000002 0.9959179999999996 0.175675 1.0000\n O O14 1.0 0.09561899999999995 0.750054 0.937571 1.0000\n O O15 1.0 0.595619 0.437571 0.250054 1.0000\n O O16 1.0 0.17567499999999994 0.393633 0.995918 1.0000\n O O17 1.0 0.43757100000000004 0.250054 0.595619 1.0000\n O O18 1.0 0.249946 0.06242900000000003 0.904381 1.0000\n O O19 1.0 0.250054 0.595619 0.437571 1.0000\n O O20 1.0 0.0040819999999999945 0.8243249999999999 0.6063670000000001 1.0000\n O O21 1.0 0.062429 0.904381 0.249946 1.0000\n O O22 1.0 0.893633 0.675675 0.495918 1.0000\n O O23 1.0 0.6756750000000001 0.495918 0.8936329999999999 1.0000\n O O24 1.0 0.49591800000000014 0.893633 0.675675 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2Fe4P6O24Po\n_chemical_formula_sum \"V2 Fe4 P6 O24 Po1\"\n_cell_length_a 8.43947482\n_cell_length_b 8.43947482\n_cell_length_c 8.43947559\n_cell_angle_alpha 61.69571962999999\n_cell_angle_beta 61.69571962999999\n_cell_angle_gamma 61.69572487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.5000000000000001 0.4999999999999997 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.6463559999999998 0.646356 0.646356 1.0000\n Fe Fe2 1.0 0.14635599999999999 0.146356 0.146356 1.0000\n Fe Fe3 1.0 0.8536440000000005 0.853644 0.8536439999999998 1.0000\n Fe Fe4 1.0 0.353644 0.35364400000000007 0.353644 1.0000\n P P1 1.0 0.9527430000000001 0.25 0.547257 1.0000\n P P2 1.0 0.5472570000000001 0.952743 0.25 1.0000\n P P3 1.0 0.25 0.547257 0.952743 1.0000\n P P4 1.0 0.7500000000000004 0.452743 0.047257 1.0000\n P P5 1.0 0.45274299999999995 0.04725699999999993 0.7500000000000001 1.0000\n P P6 1.0 0.04725700000000004 0.75 0.452743 1.0000\n O O1 1.0 0.5040820000000001 0.10636700000000002 0.3243249999999999 1.0000\n O O2 1.0 0.3243249999999999 0.504082 0.106367 1.0000\n O O3 1.0 0.10636700000000004 0.324325 0.504082 1.0000\n O O4 1.0 0.9375709999999999 0.09561900000000004 0.7500539999999999 1.0000\n O O5 1.0 0.995918 0.17567500000000003 0.393633 1.0000\n O O6 1.0 0.749946 0.404381 0.562429 1.0000\n O O7 1.0 0.7500540000000001 0.937571 0.095619 1.0000\n O O8 1.0 0.562429 0.749946 0.404381 1.0000\n O O9 1.0 0.824325 0.606367 0.004082 1.0000\n O O10 1.0 0.404381 0.562429 0.749946 1.0000\n O O11 1.0 0.9043810000000001 0.24994599999999997 0.062429 1.0000\n O O12 1.0 0.6063670000000001 0.004081999999999988 0.824325 1.0000\n O O13 1.0 0.3936330000000002 0.9959179999999996 0.175675 1.0000\n O O14 1.0 0.09561899999999995 0.750054 0.937571 1.0000\n O O15 1.0 0.595619 0.437571 0.250054 1.0000\n O O16 1.0 0.17567499999999994 0.393633 0.995918 1.0000\n O O17 1.0 0.43757100000000004 0.250054 0.595619 1.0000\n O O18 1.0 0.249946 0.06242900000000003 0.904381 1.0000\n O O19 1.0 0.250054 0.595619 0.437571 1.0000\n O O20 1.0 0.0040819999999999945 0.8243249999999999 0.6063670000000001 1.0000\n O O21 1.0 0.062429 0.904381 0.249946 1.0000\n O O22 1.0 0.893633 0.675675 0.495918 1.0000\n O O23 1.0 0.6756750000000001 0.495918 0.8936329999999999 1.0000\n O O24 1.0 0.49591800000000014 0.893633 0.675675 1.0000\n Po Po1 1.0 0.3377111480000001 0.24348067899999998 0.114941617 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "239e3b46-6880-417d-b8e2-73765bb1070d", "mp_id": "mp-1354855", "action_prompt": "Insert a Yb atom in the line between atoms at indices 1 and 36, and the inserted atom must be 1.69 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Ti12O24\n_chemical_formula_sum \"Ca6 Ti12 O24\"\n_cell_length_a 6.36776819\n_cell_length_b 6.36776819\n_cell_length_c 15.235737000000002\n_cell_angle_alpha 89.08057055\n_cell_angle_beta 89.08057055\n_cell_angle_gamma 58.024068789999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8313510000000001 0.831351 0.9616759999999998 1.0000\n Ca Ca2 1.0 0.16708700000000004 0.167087 0.667838 1.0000\n Ca Ca3 1.0 0.33548099999999986 0.33548100000000003 0.8339609999999996 1.0000\n Ca Ca4 1.0 0.838916 0.838916 0.32773099999999983 1.0000\n Ca Ca5 1.0 0.0002740000000000035 0.00027400000000000455 0.49960899999999986 1.0000\n Ca Ca6 1.0 0.6684 0.6684000000000002 0.1665939999999999 1.0000\n Ti Ti1 1.0 0.8288919999999997 0.331814 0.8372049999999996 1.0000\n Ti Ti2 1.0 0.5039840000000001 0.503984 0.6223679999999997 1.0000\n Ti Ti3 1.0 0.493041 0.493041 0.006627999999999998 1.0000\n Ti Ti4 1.0 0.331814 0.828892 0.8372049999999996 1.0000\n Ti Ti5 1.0 0.5048009999999998 0.9957480000000002 0.4988259999999998 1.0000\n Ti Ti6 1.0 0.17254799999999998 0.17254800000000003 0.288867 1.0000\n Ti Ti7 1.0 0.9957479999999997 0.504801 0.4988259999999998 1.0000\n Ti Ti8 1.0 0.19704599999999997 0.644209 0.15860899999999992 1.0000\n Ti Ti9 1.0 0.8271659999999998 0.827166 0.711801 1.0000\n Ti Ti10 1.0 0.644209 0.19704600000000003 0.15860899999999992 1.0000\n Ti Ti11 1.0 0.49613700000000005 0.49613700000000005 0.3778599999999998 1.0000\n Ti Ti12 1.0 0.15686699999999995 0.156867 0.039594 1.0000\n O O1 1.0 0.6644639999999998 0.21616300000000002 0.918251 1.0000\n O O2 1.0 0.510304 0.510304 0.7487889999999997 1.0000\n O O3 1.0 0.2161629999999999 0.6644640000000002 0.918251 1.0000\n O O4 1.0 0.641308 0.641308 0.9128579999999996 1.0000\n O O5 1.0 0.3577289999999999 0.82543 0.5790809999999996 1.0000\n O O6 1.0 0.9910859999999998 0.9910860000000001 0.7601769999999997 1.0000\n O O7 1.0 0.177554 0.177554 0.4160049999999999 1.0000\n O O8 1.0 0.5080109999999998 0.9683960000000003 0.7584149999999996 1.0000\n O O9 1.0 0.82543 0.357729 0.5790809999999996 1.0000\n O O10 1.0 0.15622599999999998 0.15622600000000003 0.9157409999999997 1.0000\n O O11 1.0 0.34048299999999987 0.340483 0.5788629999999999 1.0000\n O O12 1.0 0.9683959999999999 0.508011 0.7584149999999996 1.0000\n O O13 1.0 0.030562999999999976 0.4878930000000001 0.24310299999999993 1.0000\n O O14 1.0 0.6613919999999998 0.661392 0.42045299999999985 1.0000\n O O15 1.0 0.17354899999999998 0.6417660000000001 0.4205139999999999 1.0000\n O O16 1.0 0.48789299999999985 0.030563000000000003 0.24310299999999993 1.0000\n O O17 1.0 0.8542589999999999 0.8542590000000001 0.10605299999999995 1.0000\n O O18 1.0 0.8222820000000001 0.822282 0.583611 1.0000\n O O19 1.0 0.015548999999999992 0.015549000000000006 0.24484699999999993 1.0000\n O O20 1.0 0.6417659999999998 0.173549 0.4205139999999999 1.0000\n O O21 1.0 0.324687 0.324687 0.07453299999999996 1.0000\n O O22 1.0 0.824114 0.327831 0.078063 1.0000\n O O23 1.0 0.49024400000000007 0.490244 0.2495169999999999 1.0000\n O O24 1.0 0.32783099999999993 0.824114 0.078063 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Ti12O24Yb\n_chemical_formula_sum \"Ca6 Ti12 O24 Yb1\"\n_cell_length_a 6.36776819\n_cell_length_b 6.36776819\n_cell_length_c 15.235737000000002\n_cell_angle_alpha 89.08057055\n_cell_angle_beta 89.08057055\n_cell_angle_gamma 58.024068789999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8313510000000001 0.831351 0.9616759999999998 1.0000\n Ca Ca2 1.0 0.16708700000000004 0.167087 0.667838 1.0000\n Ca Ca3 1.0 0.33548099999999986 0.33548100000000003 0.8339609999999996 1.0000\n Ca Ca4 1.0 0.838916 0.838916 0.32773099999999983 1.0000\n Ca Ca5 1.0 0.0002740000000000035 0.00027400000000000455 0.49960899999999986 1.0000\n Ca Ca6 1.0 0.6684 0.6684000000000002 0.1665939999999999 1.0000\n Ti Ti1 1.0 0.8288919999999997 0.331814 0.8372049999999996 1.0000\n Ti Ti2 1.0 0.5039840000000001 0.503984 0.6223679999999997 1.0000\n Ti Ti3 1.0 0.493041 0.493041 0.006627999999999998 1.0000\n Ti Ti4 1.0 0.331814 0.828892 0.8372049999999996 1.0000\n Ti Ti5 1.0 0.5048009999999998 0.9957480000000002 0.4988259999999998 1.0000\n Ti Ti6 1.0 0.17254799999999998 0.17254800000000003 0.288867 1.0000\n Ti Ti7 1.0 0.9957479999999997 0.504801 0.4988259999999998 1.0000\n Ti Ti8 1.0 0.19704599999999997 0.644209 0.15860899999999992 1.0000\n Ti Ti9 1.0 0.8271659999999998 0.827166 0.711801 1.0000\n Ti Ti10 1.0 0.644209 0.19704600000000003 0.15860899999999992 1.0000\n Ti Ti11 1.0 0.49613700000000005 0.49613700000000005 0.3778599999999998 1.0000\n Ti Ti12 1.0 0.15686699999999995 0.156867 0.039594 1.0000\n O O1 1.0 0.6644639999999998 0.21616300000000002 0.918251 1.0000\n O O2 1.0 0.510304 0.510304 0.7487889999999997 1.0000\n O O3 1.0 0.2161629999999999 0.6644640000000002 0.918251 1.0000\n O O4 1.0 0.641308 0.641308 0.9128579999999996 1.0000\n O O5 1.0 0.3577289999999999 0.82543 0.5790809999999996 1.0000\n O O6 1.0 0.9910859999999998 0.9910860000000001 0.7601769999999997 1.0000\n O O7 1.0 0.177554 0.177554 0.4160049999999999 1.0000\n O O8 1.0 0.5080109999999998 0.9683960000000003 0.7584149999999996 1.0000\n O O9 1.0 0.82543 0.357729 0.5790809999999996 1.0000\n O O10 1.0 0.15622599999999998 0.15622600000000003 0.9157409999999997 1.0000\n O O11 1.0 0.34048299999999987 0.340483 0.5788629999999999 1.0000\n O O12 1.0 0.9683959999999999 0.508011 0.7584149999999996 1.0000\n O O13 1.0 0.030562999999999976 0.4878930000000001 0.24310299999999993 1.0000\n O O14 1.0 0.6613919999999998 0.661392 0.42045299999999985 1.0000\n O O15 1.0 0.17354899999999998 0.6417660000000001 0.4205139999999999 1.0000\n O O16 1.0 0.48789299999999985 0.030563000000000003 0.24310299999999993 1.0000\n O O17 1.0 0.8542589999999999 0.8542590000000001 0.10605299999999995 1.0000\n O O18 1.0 0.8222820000000001 0.822282 0.583611 1.0000\n O O19 1.0 0.015548999999999992 0.015549000000000006 0.24484699999999993 1.0000\n O O20 1.0 0.6417659999999998 0.173549 0.4205139999999999 1.0000\n O O21 1.0 0.324687 0.324687 0.07453299999999996 1.0000\n O O22 1.0 0.824114 0.327831 0.078063 1.0000\n O O23 1.0 0.49024400000000007 0.490244 0.2495169999999999 1.0000\n O O24 1.0 0.32783099999999993 0.824114 0.078063 1.0000\n Yb Yb1 1.0 0.128899424 0.12889942400000004 0.5612442679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58e2c81e-e9d7-4100-8bc4-4cfe180dee66", "mp_id": "mp-851096", "action_prompt": "Insert a Cd atom in the line between atoms at indices 69 and 12, and the inserted atom must be 2.17 angstrom from atom at 69 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Cr19O48\n_chemical_formula_sum \"Li9 Cr19 O48\"\n_cell_length_a 5.054054\n_cell_length_b 10.18300069\n_cell_length_c 17.29302586\n_cell_angle_alpha 89.99226151\n_cell_angle_beta 89.82386839\n_cell_angle_gamma 89.96698305000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.253983 0.579112 0.029649 1.0000\n Li Li2 1.0 0.245608 0.24874499999999997 0.698515 1.0000\n Li Li3 1.0 0.253899 0.753784 0.196702 1.0000\n Li Li4 1.0 0.24870800000000004 0.41980699999999993 0.5286860000000003 1.0000\n Li Li5 1.0 0.401776 0.250188 0.24837900000000002 1.0000\n Li Li6 1.0 0.596894 0.749854 0.751441 1.0000\n Li Li7 1.0 0.751212 0.9197279999999999 0.47120300000000004 1.0000\n Li Li8 1.0 0.7459730000000001 0.24719299999999997 0.801723 1.0000\n Li Li9 1.0 0.7566560000000001 0.752865 0.300155 1.0000\n Cr Cr1 1.0 0.09609100000000002 0.751187 0.747776 1.0000\n Cr Cr2 1.0 0.206427 0.252153 0.05835800000000001 1.0000\n Cr Cr3 1.0 0.22165299999999993 0.973986 0.343887 1.0000\n Cr Cr4 1.0 0.21996 0.527103 0.346666 1.0000\n Cr Cr5 1.0 0.254445 0.9296329999999999 0.026714 1.0000\n Cr Cr6 1.0 0.24847500000000003 0.069084 0.523779 1.0000\n Cr Cr7 1.0 0.273082 0.472924 0.8463900000000002 1.0000\n Cr Cr8 1.0 0.278023 0.027616 0.8443670000000003 1.0000\n Cr Cr9 1.0 0.279738 0.748571 0.556263 1.0000\n Cr Cr10 1.0 0.7200980000000001 0.24887199999999998 0.443944 1.0000\n Cr Cr11 1.0 0.721296 0.9741769999999997 0.15593300000000002 1.0000\n Cr Cr12 1.0 0.7286 0.52509 0.15546300000000005 1.0000\n Cr Cr13 1.0 0.7512750000000001 0.569182 0.47593900000000006 1.0000\n Cr Cr14 1.0 0.741795 0.43094999999999994 0.975061 1.0000\n Cr Cr15 1.0 0.746949 0.072387 0.973562 1.0000\n Cr Cr16 1.0 0.778438 0.4737539999999999 0.656064 1.0000\n Cr Cr17 1.0 0.779925 0.026733 0.653469 1.0000\n Cr Cr18 1.0 0.798886 0.7517279999999997 0.9419210000000001 1.0000\n Cr Cr19 1.0 0.902736 0.248947 0.25257 1.0000\n O O1 1.0 0.056539 0.757877 0.00735 1.0000\n O O2 1.0 0.04618200000000001 0.391952 0.631483 1.0000\n O O3 1.0 0.057055 0.108995 0.624898 1.0000\n O O4 1.0 0.10159300000000002 0.375882 0.7919470000000001 1.0000\n O O5 1.0 0.09371 0.12708099999999997 0.7908320000000002 1.0000\n O O6 1.0 0.09824700000000001 0.8886329999999999 0.533746 1.0000\n O O7 1.0 0.072978 0.619123 0.533225 1.0000\n O O8 1.0 0.079764 0.9933209999999999 0.926896 1.0000\n O O9 1.0 0.080398 0.502556 0.923905 1.0000\n O O10 1.0 0.137803 0.250631 0.155749 1.0000\n O O11 1.0 0.144996 0.38707199999999997 0.2988530000000001 1.0000\n O O12 1.0 0.144454 0.11465799999999997 0.295798 1.0000\n O O13 1.0 0.333711 0.882661 0.7954650000000001 1.0000\n O O14 1.0 0.33023100000000005 0.6149059999999998 0.7979760000000004 1.0000\n O O15 1.0 0.3307050000000001 0.749115 0.655981 1.0000\n O O16 1.0 0.405741 0.009663999999999999 0.423728 1.0000\n O O17 1.0 0.41630800000000007 0.49484599999999995 0.422864 1.0000\n O O18 1.0 0.41321 0.10908499999999997 0.033835 1.0000\n O O19 1.0 0.420409 0.3790899999999999 0.031284 1.0000\n O O20 1.0 0.411984 0.8818199999999998 0.289756 1.0000\n O O21 1.0 0.39432600000000007 0.6230359999999999 0.291466 1.0000\n O O22 1.0 0.43077200000000004 0.892502 0.126188 1.0000\n O O23 1.0 0.45526800000000006 0.60303 0.132369 1.0000\n O O24 1.0 0.446191 0.23969599999999996 0.505891 1.0000\n O O25 1.0 0.553456 0.739847 0.49433000000000005 1.0000\n O O26 1.0 0.558351 0.395752 0.8731560000000004 1.0000\n O O27 1.0 0.559797 0.11119899999999999 0.873555 1.0000\n O O28 1.0 0.591062 0.3800769999999999 0.7102430000000001 1.0000\n O O29 1.0 0.605078 0.121212 0.709722 1.0000\n O O30 1.0 0.583751 0.887538 0.9654810000000001 1.0000\n O O31 1.0 0.602186 0.6157409999999999 0.965049 1.0000\n O O32 1.0 0.583503 0.9948789999999997 0.577433 1.0000\n O O33 1.0 0.594274 0.509411 0.576349 1.0000\n O O34 1.0 0.668756 0.24991699999999994 0.344461 1.0000\n O O35 1.0 0.663776 0.384063 0.204887 1.0000\n O O36 1.0 0.664729 0.120017 0.203112 1.0000\n O O37 1.0 0.855191 0.8865319999999999 0.701215 1.0000\n O O38 1.0 0.854673 0.6142009999999999 0.7044850000000001 1.0000\n O O39 1.0 0.859151 0.750702 0.844043 1.0000\n O O40 1.0 0.9087910000000001 0.48702499999999993 0.074408 1.0000\n O O41 1.0 0.9191740000000002 0.011102999999999997 0.07109400000000002 1.0000\n O O42 1.0 0.9017380000000002 0.38873699999999994 0.466424 1.0000\n O O43 1.0 0.927044 0.119024 0.46664200000000006 1.0000\n O O44 1.0 0.907927 0.870411 0.2043780000000001 1.0000\n O O45 1.0 0.9131840000000001 0.619197 0.20894000000000001 1.0000\n O O46 1.0 0.9549320000000001 0.8916599999999999 0.368501 1.0000\n O O47 1.0 0.9413080000000001 0.609171 0.37484800000000007 1.0000\n O O48 1.0 0.922992 0.25000399999999995 0.991185 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Cr19O48Cd\n_chemical_formula_sum \"Li9 Cr19 O48 Cd1\"\n_cell_length_a 5.054054\n_cell_length_b 10.18300069\n_cell_length_c 17.29302586\n_cell_angle_alpha 89.99226151\n_cell_angle_beta 89.82386839\n_cell_angle_gamma 89.96698305000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.253983 0.579112 0.029649 1.0000\n Li Li2 1.0 0.245608 0.24874499999999997 0.698515 1.0000\n Li Li3 1.0 0.253899 0.753784 0.196702 1.0000\n Li Li4 1.0 0.24870800000000004 0.41980699999999993 0.5286860000000003 1.0000\n Li Li5 1.0 0.401776 0.250188 0.24837900000000002 1.0000\n Li Li6 1.0 0.596894 0.749854 0.751441 1.0000\n Li Li7 1.0 0.751212 0.9197279999999999 0.47120300000000004 1.0000\n Li Li8 1.0 0.7459730000000001 0.24719299999999997 0.801723 1.0000\n Li Li9 1.0 0.7566560000000001 0.752865 0.300155 1.0000\n Cr Cr1 1.0 0.09609100000000002 0.751187 0.747776 1.0000\n Cr Cr2 1.0 0.206427 0.252153 0.05835800000000001 1.0000\n Cr Cr3 1.0 0.22165299999999993 0.973986 0.343887 1.0000\n Cr Cr4 1.0 0.21996 0.527103 0.346666 1.0000\n Cr Cr5 1.0 0.254445 0.9296329999999999 0.026714 1.0000\n Cr Cr6 1.0 0.24847500000000003 0.069084 0.523779 1.0000\n Cr Cr7 1.0 0.273082 0.472924 0.8463900000000002 1.0000\n Cr Cr8 1.0 0.278023 0.027616 0.8443670000000003 1.0000\n Cr Cr9 1.0 0.279738 0.748571 0.556263 1.0000\n Cr Cr10 1.0 0.7200980000000001 0.24887199999999998 0.443944 1.0000\n Cr Cr11 1.0 0.721296 0.9741769999999997 0.15593300000000002 1.0000\n Cr Cr12 1.0 0.7286 0.52509 0.15546300000000005 1.0000\n Cr Cr13 1.0 0.7512750000000001 0.569182 0.47593900000000006 1.0000\n Cr Cr14 1.0 0.741795 0.43094999999999994 0.975061 1.0000\n Cr Cr15 1.0 0.746949 0.072387 0.973562 1.0000\n Cr Cr16 1.0 0.778438 0.4737539999999999 0.656064 1.0000\n Cr Cr17 1.0 0.779925 0.026733 0.653469 1.0000\n Cr Cr18 1.0 0.798886 0.7517279999999997 0.9419210000000001 1.0000\n Cr Cr19 1.0 0.902736 0.248947 0.25257 1.0000\n O O1 1.0 0.056539 0.757877 0.00735 1.0000\n O O2 1.0 0.04618200000000001 0.391952 0.631483 1.0000\n O O3 1.0 0.057055 0.108995 0.624898 1.0000\n O O4 1.0 0.10159300000000002 0.375882 0.7919470000000001 1.0000\n O O5 1.0 0.09371 0.12708099999999997 0.7908320000000002 1.0000\n O O6 1.0 0.09824700000000001 0.8886329999999999 0.533746 1.0000\n O O7 1.0 0.072978 0.619123 0.533225 1.0000\n O O8 1.0 0.079764 0.9933209999999999 0.926896 1.0000\n O O9 1.0 0.080398 0.502556 0.923905 1.0000\n O O10 1.0 0.137803 0.250631 0.155749 1.0000\n O O11 1.0 0.144996 0.38707199999999997 0.2988530000000001 1.0000\n O O12 1.0 0.144454 0.11465799999999997 0.295798 1.0000\n O O13 1.0 0.333711 0.882661 0.7954650000000001 1.0000\n O O14 1.0 0.33023100000000005 0.6149059999999998 0.7979760000000004 1.0000\n O O15 1.0 0.3307050000000001 0.749115 0.655981 1.0000\n O O16 1.0 0.405741 0.009663999999999999 0.423728 1.0000\n O O17 1.0 0.41630800000000007 0.49484599999999995 0.422864 1.0000\n O O18 1.0 0.41321 0.10908499999999997 0.033835 1.0000\n O O19 1.0 0.420409 0.3790899999999999 0.031284 1.0000\n O O20 1.0 0.411984 0.8818199999999998 0.289756 1.0000\n O O21 1.0 0.39432600000000007 0.6230359999999999 0.291466 1.0000\n O O22 1.0 0.43077200000000004 0.892502 0.126188 1.0000\n O O23 1.0 0.45526800000000006 0.60303 0.132369 1.0000\n O O24 1.0 0.446191 0.23969599999999996 0.505891 1.0000\n O O25 1.0 0.553456 0.739847 0.49433000000000005 1.0000\n O O26 1.0 0.558351 0.395752 0.8731560000000004 1.0000\n O O27 1.0 0.559797 0.11119899999999999 0.873555 1.0000\n O O28 1.0 0.591062 0.3800769999999999 0.7102430000000001 1.0000\n O O29 1.0 0.605078 0.121212 0.709722 1.0000\n O O30 1.0 0.583751 0.887538 0.9654810000000001 1.0000\n O O31 1.0 0.602186 0.6157409999999999 0.965049 1.0000\n O O32 1.0 0.583503 0.9948789999999997 0.577433 1.0000\n O O33 1.0 0.594274 0.509411 0.576349 1.0000\n O O34 1.0 0.668756 0.24991699999999994 0.344461 1.0000\n O O35 1.0 0.663776 0.384063 0.204887 1.0000\n O O36 1.0 0.664729 0.120017 0.203112 1.0000\n O O37 1.0 0.855191 0.8865319999999999 0.701215 1.0000\n O O38 1.0 0.854673 0.6142009999999999 0.7044850000000001 1.0000\n O O39 1.0 0.859151 0.750702 0.844043 1.0000\n O O40 1.0 0.9087910000000001 0.48702499999999993 0.074408 1.0000\n O O41 1.0 0.9191740000000002 0.011102999999999997 0.07109400000000002 1.0000\n O O42 1.0 0.9017380000000002 0.38873699999999994 0.466424 1.0000\n O O43 1.0 0.927044 0.119024 0.46664200000000006 1.0000\n O O44 1.0 0.907927 0.870411 0.2043780000000001 1.0000\n O O45 1.0 0.9131840000000001 0.619197 0.20894000000000001 1.0000\n O O46 1.0 0.9549320000000001 0.8916599999999999 0.368501 1.0000\n O O47 1.0 0.9413080000000001 0.609171 0.37484800000000007 1.0000\n O O48 1.0 0.922992 0.25000399999999995 0.991185 1.0000\n Cd Cd1 1.0 0.5547129980000001 0.459165294 0.405467178 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ad34eda-80af-4937-b29b-b2ced39b90aa", "mp_id": "mp-756284", "action_prompt": "Insert a Na atom in the line between atoms at indices 20 and 9, and the inserted atom must be 3.63 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4B4O12\n_chemical_formula_sum \"Li4 Co4 B4 O12\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4B4O12Na\n_chemical_formula_sum \"Li4 Co4 B4 O12 Na1\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n Na Na1 1.0 0.250078076 0.3053019640000001 0.44712193999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dab328c5-7ba6-4d1f-8ba6-bf01433b8378", "mp_id": "mp-1208177", "action_prompt": "Insert a He atom in the line between atoms at indices 4 and 5, and the inserted atom must be 3.85 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Co2\n_chemical_formula_sum \"U8 Co2\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Co2He\n_chemical_formula_sum \"U8 Co2 He1\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n He He1 1.0 0.46757554 0.46757553999999996 0.18333575500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e738470-62e3-4f67-9558-78e5ba479ba7", "mp_id": "mp-1376600", "action_prompt": "Insert a Nh atom in the line between atoms at indices 13 and 1, and the inserted atom must be 1.36 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4S10\n_chemical_formula_sum \"V4 S10\"\n_cell_length_a 4.334212\n_cell_length_b 6.511436\n_cell_length_c 13.86584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.400631 0.6496980000000002 1.0000\n V V2 1.0 0.4999999999999999 0.599369 0.8503020000000003 1.0000\n V V3 1.0 0.4999999999999999 0.599369 0.149698 1.0000\n V V4 1.0 0.0 0.400631 0.35030200000000006 1.0000\n S S1 1.0 0.4999999999999999 0.525118 0.6796 1.0000\n S S2 1.0 0.0 0.47488199999999997 0.8204 1.0000\n S S3 1.0 0.0 0.47488199999999997 0.1796 1.0000\n S S4 1.0 0.4999999999999999 0.525118 0.3204000000000002 1.0000\n S S5 1.0 0.0 0.091415 0.35814600000000013 1.0000\n S S6 1.0 0.4999999999999999 0.908585 0.141854 1.0000\n S S7 1.0 0.4999999999999999 0.908585 0.858146 1.0000\n S S8 1.0 0.4999999999999999 0.466235 0.0 1.0000\n S S9 1.0 0.0 0.533765 0.49999999999999994 1.0000\n S S10 1.0 0.0 0.091415 0.641854 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4S10Nh\n_chemical_formula_sum \"V4 S10 Nh1\"\n_cell_length_a 4.334212\n_cell_length_b 6.511436\n_cell_length_c 13.86584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.400631 0.6496980000000002 1.0000\n V V2 1.0 0.4999999999999999 0.599369 0.8503020000000003 1.0000\n V V3 1.0 0.4999999999999999 0.599369 0.149698 1.0000\n V V4 1.0 0.0 0.400631 0.35030200000000006 1.0000\n S S1 1.0 0.4999999999999999 0.525118 0.6796 1.0000\n S S2 1.0 0.0 0.47488199999999997 0.8204 1.0000\n S S3 1.0 0.0 0.47488199999999997 0.1796 1.0000\n S S4 1.0 0.4999999999999999 0.525118 0.3204000000000002 1.0000\n S S5 1.0 0.0 0.091415 0.35814600000000013 1.0000\n S S6 1.0 0.4999999999999999 0.908585 0.141854 1.0000\n S S7 1.0 0.4999999999999999 0.908585 0.858146 1.0000\n S S8 1.0 0.4999999999999999 0.466235 0.0 1.0000\n S S9 1.0 0.0 0.533765 0.49999999999999994 1.0000\n S S10 1.0 0.0 0.091415 0.641854 1.0000\n Nh Nh1 1.0 0.13849999999999998 0.23211825800000002 0.6995940960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9db2093-77d5-408e-a6bf-7d719dfb735c", "mp_id": "mp-1214069", "action_prompt": "Insert a Ni atom in the line between atoms at indices 10 and 32, and the inserted atom must be 2.56 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Zr2Si12H4O30\n_chemical_formula_sum \"Ca2 Zr2 Si12 H4 O30\"\n_cell_length_a 10.05803507\n_cell_length_b 10.05803507\n_cell_length_c 7.91884337\n_cell_angle_alpha 76.71994602\n_cell_angle_beta 76.71994602\n_cell_angle_gamma 90.45598414000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.47077499999999994 0.02148399999999993 0.5486490000000004 1.0000\n Ca Ca2 1.0 0.978516 0.5292249999999998 0.45135100000000017 1.0000\n Zr Zr1 1.0 0.7251929999999999 0.7778929999999998 0.49609800000000015 1.0000\n Zr Zr2 1.0 0.222107 0.274807 0.503902 1.0000\n Si Si1 1.0 0.488529 0.823903 0.22712800000000008 1.0000\n Si Si2 1.0 0.17609699999999998 0.5114709999999999 0.7728720000000003 1.0000\n Si Si3 1.0 0.797451 0.577746 0.16320900000000008 1.0000\n Si Si4 1.0 0.42225399999999985 0.202549 0.8367910000000003 1.0000\n Si Si5 1.0 0.273227 0.046719999999999984 0.2304940000000001 1.0000\n Si Si6 1.0 0.95328 0.726773 0.7695060000000004 1.0000\n Si Si7 1.0 0.024493000000000008 0.348014 0.161541 1.0000\n Si Si8 1.0 0.651986 0.975508 0.8384590000000003 1.0000\n Si Si9 1.0 0.970282 0.03801 0.196084 1.0000\n Si Si10 1.0 0.96199 0.029717999999999932 0.8039160000000003 1.0000\n Si Si11 1.0 0.485486 0.518693 0.20236300000000007 1.0000\n Si Si12 1.0 0.481307 0.514514 0.7976370000000004 1.0000\n H H1 1.0 0.186115 0.694577 0.31542000000000014 1.0000\n H H2 1.0 0.305423 0.813885 0.6845800000000001 1.0000\n H H3 1.0 0.649008 0.17114000000000004 0.266759 1.0000\n H H4 1.0 0.8288600000000002 0.35099200000000014 0.733241 1.0000\n O O1 1.0 0.648889 0.898982 0.679522 1.0000\n O O2 1.0 0.10101800000000001 0.3511110000000001 0.320478 1.0000\n O O3 1.0 0.599781 0.8746450000000001 0.03585800000000002 1.0000\n O O4 1.0 0.1253549999999999 0.400219 0.9641420000000004 1.0000\n O O5 1.0 0.307268 0.10585 0.392067 1.0000\n O O6 1.0 0.89415 0.692732 0.607933 1.0000\n O O7 1.0 0.349141 0.90497 0.220329 1.0000\n O O8 1.0 0.09502999999999995 0.650859 0.7796710000000003 1.0000\n O O9 1.0 0.443265 0.663195 0.256994 1.0000\n O O10 1.0 0.33680499999999997 0.556735 0.7430060000000004 1.0000\n O O11 1.0 0.338656 0.18777 0.688911 1.0000\n O O12 1.0 0.81223 0.661344 0.311089 1.0000\n O O13 1.0 0.11095699999999999 0.009432999999999997 0.266251 1.0000\n O O14 1.0 0.990567 0.889043 0.733749 1.0000\n O O15 1.0 0.5518909999999999 0.854699 0.38744900000000015 1.0000\n O O16 1.0 0.145301 0.448109 0.6125510000000001 1.0000\n O O17 1.0 0.8414959999999999 0.9480719999999999 0.3343120000000001 1.0000\n O O18 1.0 0.05192799999999993 0.15850399999999998 0.6656880000000003 1.0000\n O O19 1.0 0.996408 0.003592 0.0 1.0000\n O O20 1.0 0.500128 0.352346 0.7957400000000003 1.0000\n O O21 1.0 0.647654 0.49987200000000004 0.20426000000000008 1.0000\n O O22 1.0 0.329815 0.159261 0.04031700000000001 1.0000\n O O23 1.0 0.8407389999999998 0.6701849999999999 0.9596830000000003 1.0000\n O O24 1.0 0.947256 0.20251700000000003 0.176537 1.0000\n O O25 1.0 0.7974829999999999 0.052743999999999944 0.8234630000000003 1.0000\n O O26 1.0 0.39016 0.39480600000000005 0.3428700000000002 1.0000\n O O27 1.0 0.605194 0.6098399999999999 0.6571300000000003 1.0000\n O O28 1.0 0.9076530000000002 0.459536 0.196077 1.0000\n O O29 1.0 0.540464 0.092347 0.803923 1.0000\n O O30 1.0 0.46893899999999994 0.531061 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Zr2Si12H4O30Ni\n_chemical_formula_sum \"Ca2 Zr2 Si12 H4 O30 Ni1\"\n_cell_length_a 10.05803507\n_cell_length_b 10.05803507\n_cell_length_c 7.91884337\n_cell_angle_alpha 76.71994602\n_cell_angle_beta 76.71994602\n_cell_angle_gamma 90.45598414000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.47077499999999994 0.02148399999999993 0.5486490000000004 1.0000\n Ca Ca2 1.0 0.978516 0.5292249999999998 0.45135100000000017 1.0000\n Zr Zr1 1.0 0.7251929999999999 0.7778929999999998 0.49609800000000015 1.0000\n Zr Zr2 1.0 0.222107 0.274807 0.503902 1.0000\n Si Si1 1.0 0.488529 0.823903 0.22712800000000008 1.0000\n Si Si2 1.0 0.17609699999999998 0.5114709999999999 0.7728720000000003 1.0000\n Si Si3 1.0 0.797451 0.577746 0.16320900000000008 1.0000\n Si Si4 1.0 0.42225399999999985 0.202549 0.8367910000000003 1.0000\n Si Si5 1.0 0.273227 0.046719999999999984 0.2304940000000001 1.0000\n Si Si6 1.0 0.95328 0.726773 0.7695060000000004 1.0000\n Si Si7 1.0 0.024493000000000008 0.348014 0.161541 1.0000\n Si Si8 1.0 0.651986 0.975508 0.8384590000000003 1.0000\n Si Si9 1.0 0.970282 0.03801 0.196084 1.0000\n Si Si10 1.0 0.96199 0.029717999999999932 0.8039160000000003 1.0000\n Si Si11 1.0 0.485486 0.518693 0.20236300000000007 1.0000\n Si Si12 1.0 0.481307 0.514514 0.7976370000000004 1.0000\n H H1 1.0 0.186115 0.694577 0.31542000000000014 1.0000\n H H2 1.0 0.305423 0.813885 0.6845800000000001 1.0000\n H H3 1.0 0.649008 0.17114000000000004 0.266759 1.0000\n H H4 1.0 0.8288600000000002 0.35099200000000014 0.733241 1.0000\n O O1 1.0 0.648889 0.898982 0.679522 1.0000\n O O2 1.0 0.10101800000000001 0.3511110000000001 0.320478 1.0000\n O O3 1.0 0.599781 0.8746450000000001 0.03585800000000002 1.0000\n O O4 1.0 0.1253549999999999 0.400219 0.9641420000000004 1.0000\n O O5 1.0 0.307268 0.10585 0.392067 1.0000\n O O6 1.0 0.89415 0.692732 0.607933 1.0000\n O O7 1.0 0.349141 0.90497 0.220329 1.0000\n O O8 1.0 0.09502999999999995 0.650859 0.7796710000000003 1.0000\n O O9 1.0 0.443265 0.663195 0.256994 1.0000\n O O10 1.0 0.33680499999999997 0.556735 0.7430060000000004 1.0000\n O O11 1.0 0.338656 0.18777 0.688911 1.0000\n O O12 1.0 0.81223 0.661344 0.311089 1.0000\n O O13 1.0 0.11095699999999999 0.009432999999999997 0.266251 1.0000\n O O14 1.0 0.990567 0.889043 0.733749 1.0000\n O O15 1.0 0.5518909999999999 0.854699 0.38744900000000015 1.0000\n O O16 1.0 0.145301 0.448109 0.6125510000000001 1.0000\n O O17 1.0 0.8414959999999999 0.9480719999999999 0.3343120000000001 1.0000\n O O18 1.0 0.05192799999999993 0.15850399999999998 0.6656880000000003 1.0000\n O O19 1.0 0.996408 0.003592 0.0 1.0000\n O O20 1.0 0.500128 0.352346 0.7957400000000003 1.0000\n O O21 1.0 0.647654 0.49987200000000004 0.20426000000000008 1.0000\n O O22 1.0 0.329815 0.159261 0.04031700000000001 1.0000\n O O23 1.0 0.8407389999999998 0.6701849999999999 0.9596830000000003 1.0000\n O O24 1.0 0.947256 0.20251700000000003 0.176537 1.0000\n O O25 1.0 0.7974829999999999 0.052743999999999944 0.8234630000000003 1.0000\n O O26 1.0 0.39016 0.39480600000000005 0.3428700000000002 1.0000\n O O27 1.0 0.605194 0.6098399999999999 0.6571300000000003 1.0000\n O O28 1.0 0.9076530000000002 0.459536 0.196077 1.0000\n O O29 1.0 0.540464 0.092347 0.803923 1.0000\n O O30 1.0 0.46893899999999994 0.531061 0.0 1.0000\n Ni Ni1 1.0 0.08813050399999997 0.098818384 0.23860756000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4263fb9-9810-4db1-8aed-f052fe6b6948", "mp_id": "mp-1221221", "action_prompt": "Insert a Ni atom in the line between atoms at indices 8 and 12, and the inserted atom must be 3.14 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Zn6As6O32\n_chemical_formula_sum \"Na6 Zn6 As6 O32\"\n_cell_length_a 9.32843459\n_cell_length_b 9.32843459\n_cell_length_c 9.328435029999998\n_cell_angle_alpha 90.54591677\n_cell_angle_beta 90.54591677\n_cell_angle_gamma 90.54591984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.327646 0.670844 0.33095 1.0000\n Na Na2 1.0 0.670844 0.33095 0.327646 1.0000\n Na Na3 1.0 0.3309500000000001 0.327646 0.670844 1.0000\n Na Na4 1.0 0.170844 0.827646 0.8309499999999999 1.0000\n Na Na5 1.0 0.8309500000000001 0.170844 0.8276459999999999 1.0000\n Na Na6 1.0 0.827646 0.83095 0.170844 1.0000\n Zn Zn1 1.0 0.992134 0.751053 0.502302 1.0000\n Zn Zn2 1.0 0.5023020000000001 0.992134 0.7510529999999999 1.0000\n Zn Zn3 1.0 0.751053 0.5023020000000001 0.9921339999999998 1.0000\n Zn Zn4 1.0 0.492134 0.002302 0.251053 1.0000\n Zn Zn5 1.0 0.251053 0.492134 0.002302 1.0000\n Zn Zn6 1.0 0.002302000000000002 0.25105300000000014 0.492134 1.0000\n As As1 1.0 0.500003 0.748637 0.0012009999999999996 1.0000\n As As2 1.0 0.0012010000000000011 0.500003 0.748637 1.0000\n As As3 1.0 0.748637 0.001201 0.500003 1.0000\n As As4 1.0 3.0000000000003656e-06 0.501201 0.24863699999999997 1.0000\n As As5 1.0 0.248637 3.0000000000006845e-06 0.501201 1.0000\n As As6 1.0 0.501201 0.24863700000000002 3e-06 1.0000\n O O1 1.0 0.630621 0.653013 0.917073 1.0000\n O O2 1.0 0.917073 0.630621 0.653013 1.0000\n O O3 1.0 0.653013 0.9170730000000001 0.630621 1.0000\n O O4 1.0 0.372353 0.6475340000000002 0.088222 1.0000\n O O5 1.0 0.084226 0.629488 0.3555029999999999 1.0000\n O O6 1.0 0.348751 0.9113830000000002 0.374069 1.0000\n O O7 1.0 0.629488 0.355503 0.084226 1.0000\n O O8 1.0 0.911383 0.374069 0.348751 1.0000\n O O9 1.0 0.6475340000000002 0.088222 0.372353 1.0000\n O O10 1.0 0.3740690000000001 0.3487510000000001 0.911383 1.0000\n O O11 1.0 0.088222 0.372353 0.647534 1.0000\n O O12 1.0 0.35550300000000007 0.084226 0.629488 1.0000\n O O13 1.0 0.129488 0.584226 0.855503 1.0000\n O O14 1.0 0.411383 0.848751 0.8740689999999999 1.0000\n O O15 1.0 0.147534 0.872353 0.5882219999999999 1.0000\n O O16 1.0 0.874069 0.411383 0.848751 1.0000\n O O17 1.0 0.5882219999999999 0.147534 0.8723529999999999 1.0000\n O O18 1.0 0.855503 0.129488 0.584226 1.0000\n O O19 1.0 0.13062100000000001 0.417073 0.15301299999999998 1.0000\n O O20 1.0 0.417073 0.15301300000000004 0.130621 1.0000\n O O21 1.0 0.153013 0.130621 0.41707299999999997 1.0000\n O O22 1.0 0.872353 0.588222 0.14753399999999997 1.0000\n O O23 1.0 0.5842260000000001 0.855503 0.129488 1.0000\n O O24 1.0 0.848751 0.874069 0.411383 1.0000\n O O25 1.0 0.9449910000000001 0.944991 0.944991 1.0000\n O O26 1.0 0.077798 0.922842 0.077963 1.0000\n O O27 1.0 0.922842 0.077963 0.077798 1.0000\n O O28 1.0 0.077963 0.077798 0.922842 1.0000\n O O29 1.0 0.42284200000000005 0.577798 0.577963 1.0000\n O O30 1.0 0.577963 0.42284200000000005 0.577798 1.0000\n O O31 1.0 0.444991 0.4449910000000001 0.44499099999999997 1.0000\n O O32 1.0 0.577798 0.577963 0.422842 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Zn6As6O32Ni\n_chemical_formula_sum \"Na6 Zn6 As6 O32 Ni1\"\n_cell_length_a 9.32843459\n_cell_length_b 9.32843459\n_cell_length_c 9.328435029999998\n_cell_angle_alpha 90.54591677\n_cell_angle_beta 90.54591677\n_cell_angle_gamma 90.54591984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.327646 0.670844 0.33095 1.0000\n Na Na2 1.0 0.670844 0.33095 0.327646 1.0000\n Na Na3 1.0 0.3309500000000001 0.327646 0.670844 1.0000\n Na Na4 1.0 0.170844 0.827646 0.8309499999999999 1.0000\n Na Na5 1.0 0.8309500000000001 0.170844 0.8276459999999999 1.0000\n Na Na6 1.0 0.827646 0.83095 0.170844 1.0000\n Zn Zn1 1.0 0.992134 0.751053 0.502302 1.0000\n Zn Zn2 1.0 0.5023020000000001 0.992134 0.7510529999999999 1.0000\n Zn Zn3 1.0 0.751053 0.5023020000000001 0.9921339999999998 1.0000\n Zn Zn4 1.0 0.492134 0.002302 0.251053 1.0000\n Zn Zn5 1.0 0.251053 0.492134 0.002302 1.0000\n Zn Zn6 1.0 0.002302000000000002 0.25105300000000014 0.492134 1.0000\n As As1 1.0 0.500003 0.748637 0.0012009999999999996 1.0000\n As As2 1.0 0.0012010000000000011 0.500003 0.748637 1.0000\n As As3 1.0 0.748637 0.001201 0.500003 1.0000\n As As4 1.0 3.0000000000003656e-06 0.501201 0.24863699999999997 1.0000\n As As5 1.0 0.248637 3.0000000000006845e-06 0.501201 1.0000\n As As6 1.0 0.501201 0.24863700000000002 3e-06 1.0000\n O O1 1.0 0.630621 0.653013 0.917073 1.0000\n O O2 1.0 0.917073 0.630621 0.653013 1.0000\n O O3 1.0 0.653013 0.9170730000000001 0.630621 1.0000\n O O4 1.0 0.372353 0.6475340000000002 0.088222 1.0000\n O O5 1.0 0.084226 0.629488 0.3555029999999999 1.0000\n O O6 1.0 0.348751 0.9113830000000002 0.374069 1.0000\n O O7 1.0 0.629488 0.355503 0.084226 1.0000\n O O8 1.0 0.911383 0.374069 0.348751 1.0000\n O O9 1.0 0.6475340000000002 0.088222 0.372353 1.0000\n O O10 1.0 0.3740690000000001 0.3487510000000001 0.911383 1.0000\n O O11 1.0 0.088222 0.372353 0.647534 1.0000\n O O12 1.0 0.35550300000000007 0.084226 0.629488 1.0000\n O O13 1.0 0.129488 0.584226 0.855503 1.0000\n O O14 1.0 0.411383 0.848751 0.8740689999999999 1.0000\n O O15 1.0 0.147534 0.872353 0.5882219999999999 1.0000\n O O16 1.0 0.874069 0.411383 0.848751 1.0000\n O O17 1.0 0.5882219999999999 0.147534 0.8723529999999999 1.0000\n O O18 1.0 0.855503 0.129488 0.584226 1.0000\n O O19 1.0 0.13062100000000001 0.417073 0.15301299999999998 1.0000\n O O20 1.0 0.417073 0.15301300000000004 0.130621 1.0000\n O O21 1.0 0.153013 0.130621 0.41707299999999997 1.0000\n O O22 1.0 0.872353 0.588222 0.14753399999999997 1.0000\n O O23 1.0 0.5842260000000001 0.855503 0.129488 1.0000\n O O24 1.0 0.848751 0.874069 0.411383 1.0000\n O O25 1.0 0.9449910000000001 0.944991 0.944991 1.0000\n O O26 1.0 0.077798 0.922842 0.077963 1.0000\n O O27 1.0 0.922842 0.077963 0.077798 1.0000\n O O28 1.0 0.077963 0.077798 0.922842 1.0000\n O O29 1.0 0.42284200000000005 0.577798 0.577963 1.0000\n O O30 1.0 0.577963 0.42284200000000005 0.577798 1.0000\n O O31 1.0 0.444991 0.4449910000000001 0.44499099999999997 1.0000\n O O32 1.0 0.577798 0.577963 0.422842 1.0000\n Ni Ni1 1.0 0.6707169999999999 0.5811292000000001 0.6750354399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4075ea5c-dcd9-40dc-bb58-e5741999bbee", "mp_id": "mp-766386", "action_prompt": "Insert a Cr atom in the line between atoms at indices 16 and 41, and the inserted atom must be 9.93 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Fe2P8O32\n_chemical_formula_sum \"Mn6 Fe2 P8 O32\"\n_cell_length_a 11.53339526\n_cell_length_b 11.533395260000002\n_cell_length_c 4.92890101\n_cell_angle_alpha 89.99746044999999\n_cell_angle_beta 89.99746044999999\n_cell_angle_gamma 62.83675195000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.517066 0.01647 0.9307659999999998 1.0000\n Mn Mn2 1.0 0.016470000000000016 0.517066 0.9307659999999998 1.0000\n Mn Mn3 1.0 0.26545299999999994 0.767941 0.5688 1.0000\n Mn Mn4 1.0 0.767941 0.265453 0.5688 1.0000\n Mn Mn5 1.0 0.732306 0.732306 0.428894 1.0000\n Mn Mn6 1.0 0.9816860000000002 0.9816859999999998 0.073794 1.0000\n Fe Fe1 1.0 0.23694599999999996 0.236946 0.45782699999999993 1.0000\n Fe Fe2 1.0 0.487534 0.487534 0.04028 1.0000\n P P1 1.0 0.8250890000000001 0.825089 0.915585 1.0000\n P P2 1.0 0.32647899999999996 0.326479 0.911865 1.0000\n P P3 1.0 0.576979 0.576979 0.58596 1.0000\n P P4 1.0 0.074633 0.074633 0.586991 1.0000\n P P5 1.0 0.926472 0.4229490000000001 0.416845 1.0000\n P P6 1.0 0.4229490000000001 0.9264719999999999 0.416845 1.0000\n P P7 1.0 0.672339 0.177051 0.08294899999999998 1.0000\n P P8 1.0 0.17705100000000001 0.672339 0.08294899999999998 1.0000\n O O1 1.0 0.9017569999999998 0.9017569999999999 0.8557 1.0000\n O O2 1.0 0.402079 0.402079 0.843315 1.0000\n O O3 1.0 0.3877709999999999 0.189907 0.7640699999999999 1.0000\n O O4 1.0 0.8897489999999998 0.689261 0.772599 1.0000\n O O5 1.0 0.6892609999999999 0.8897490000000001 0.772599 1.0000\n O O6 1.0 0.18990699999999994 0.387771 0.7640699999999999 1.0000\n O O7 1.0 0.6833819999999998 0.185086 0.7721019999999998 1.0000\n O O8 1.0 0.185086 0.683382 0.7721019999999998 1.0000\n O O9 1.0 0.4340389999999999 0.9345430000000001 0.7277399999999999 1.0000\n O O10 1.0 0.934543 0.434039 0.7277399999999999 1.0000\n O O11 1.0 0.6391199999999999 0.441248 0.735166 1.0000\n O O12 1.0 0.44124800000000003 0.63912 0.735166 1.0000\n O O13 1.0 0.138441 0.937974 0.728472 1.0000\n O O14 1.0 0.9379739999999999 0.138441 0.728472 1.0000\n O O15 1.0 0.15062900000000004 0.150629 0.648146 1.0000\n O O16 1.0 0.6532249999999998 0.653225 0.6530369999999999 1.0000\n O O17 1.0 0.8473069999999998 0.34839 0.357526 1.0000\n O O18 1.0 0.3483899999999998 0.847307 0.357526 1.0000\n O O19 1.0 0.5592870000000001 0.862435 0.274564 1.0000\n O O20 1.0 0.06276 0.356622 0.277668 1.0000\n O O21 1.0 0.35662199999999994 0.06276 0.277668 1.0000\n O O22 1.0 0.8624349999999998 0.559287 0.274564 1.0000\n O O23 1.0 0.06421499999999998 0.064215 0.27684 1.0000\n O O24 1.0 0.566173 0.566173 0.280524 1.0000\n O O25 1.0 0.815024 0.815024 0.22549299999999997 1.0000\n O O26 1.0 0.31508199999999986 0.315082 0.217211 1.0000\n O O27 1.0 0.313795 0.606831 0.22153699999999998 1.0000\n O O28 1.0 0.808357 0.11230599999999999 0.22594599999999998 1.0000\n O O29 1.0 0.606831 0.313795 0.22153699999999998 1.0000\n O O30 1.0 0.112306 0.8083569999999999 0.22594599999999998 1.0000\n O O31 1.0 0.595263 0.100443 0.14250399999999996 1.0000\n O O32 1.0 0.100443 0.595263 0.14250399999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Fe2P8O32Cr\n_chemical_formula_sum \"Mn6 Fe2 P8 O32 Cr1\"\n_cell_length_a 11.53339526\n_cell_length_b 11.533395260000002\n_cell_length_c 4.92890101\n_cell_angle_alpha 89.99746044999999\n_cell_angle_beta 89.99746044999999\n_cell_angle_gamma 62.83675195000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.517066 0.01647 0.9307659999999998 1.0000\n Mn Mn2 1.0 0.016470000000000016 0.517066 0.9307659999999998 1.0000\n Mn Mn3 1.0 0.26545299999999994 0.767941 0.5688 1.0000\n Mn Mn4 1.0 0.767941 0.265453 0.5688 1.0000\n Mn Mn5 1.0 0.732306 0.732306 0.428894 1.0000\n Mn Mn6 1.0 0.9816860000000002 0.9816859999999998 0.073794 1.0000\n Fe Fe1 1.0 0.23694599999999996 0.236946 0.45782699999999993 1.0000\n Fe Fe2 1.0 0.487534 0.487534 0.04028 1.0000\n P P1 1.0 0.8250890000000001 0.825089 0.915585 1.0000\n P P2 1.0 0.32647899999999996 0.326479 0.911865 1.0000\n P P3 1.0 0.576979 0.576979 0.58596 1.0000\n P P4 1.0 0.074633 0.074633 0.586991 1.0000\n P P5 1.0 0.926472 0.4229490000000001 0.416845 1.0000\n P P6 1.0 0.4229490000000001 0.9264719999999999 0.416845 1.0000\n P P7 1.0 0.672339 0.177051 0.08294899999999998 1.0000\n P P8 1.0 0.17705100000000001 0.672339 0.08294899999999998 1.0000\n O O1 1.0 0.9017569999999998 0.9017569999999999 0.8557 1.0000\n O O2 1.0 0.402079 0.402079 0.843315 1.0000\n O O3 1.0 0.3877709999999999 0.189907 0.7640699999999999 1.0000\n O O4 1.0 0.8897489999999998 0.689261 0.772599 1.0000\n O O5 1.0 0.6892609999999999 0.8897490000000001 0.772599 1.0000\n O O6 1.0 0.18990699999999994 0.387771 0.7640699999999999 1.0000\n O O7 1.0 0.6833819999999998 0.185086 0.7721019999999998 1.0000\n O O8 1.0 0.185086 0.683382 0.7721019999999998 1.0000\n O O9 1.0 0.4340389999999999 0.9345430000000001 0.7277399999999999 1.0000\n O O10 1.0 0.934543 0.434039 0.7277399999999999 1.0000\n O O11 1.0 0.6391199999999999 0.441248 0.735166 1.0000\n O O12 1.0 0.44124800000000003 0.63912 0.735166 1.0000\n O O13 1.0 0.138441 0.937974 0.728472 1.0000\n O O14 1.0 0.9379739999999999 0.138441 0.728472 1.0000\n O O15 1.0 0.15062900000000004 0.150629 0.648146 1.0000\n O O16 1.0 0.6532249999999998 0.653225 0.6530369999999999 1.0000\n O O17 1.0 0.8473069999999998 0.34839 0.357526 1.0000\n O O18 1.0 0.3483899999999998 0.847307 0.357526 1.0000\n O O19 1.0 0.5592870000000001 0.862435 0.274564 1.0000\n O O20 1.0 0.06276 0.356622 0.277668 1.0000\n O O21 1.0 0.35662199999999994 0.06276 0.277668 1.0000\n O O22 1.0 0.8624349999999998 0.559287 0.274564 1.0000\n O O23 1.0 0.06421499999999998 0.064215 0.27684 1.0000\n O O24 1.0 0.566173 0.566173 0.280524 1.0000\n O O25 1.0 0.815024 0.815024 0.22549299999999997 1.0000\n O O26 1.0 0.31508199999999986 0.315082 0.217211 1.0000\n O O27 1.0 0.313795 0.606831 0.22153699999999998 1.0000\n O O28 1.0 0.808357 0.11230599999999999 0.22594599999999998 1.0000\n O O29 1.0 0.606831 0.313795 0.22153699999999998 1.0000\n O O30 1.0 0.112306 0.8083569999999999 0.22594599999999998 1.0000\n O O31 1.0 0.595263 0.100443 0.14250399999999996 1.0000\n O O32 1.0 0.100443 0.595263 0.14250399999999996 1.0000\n Cr Cr1 1.0 0.4148167499999999 0.4148167499999999 0.32575413 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0bf93e8-0a3f-410c-a7ac-9386cb58e647", "mp_id": "mp-757370", "action_prompt": "Insert a Cs atom in the line between atoms at indices 35 and 9, and the inserted atom must be 3.47 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti5Fe11O24\n_chemical_formula_sum \"Ti5 Fe11 O24\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti5Fe11O24Cs\n_chemical_formula_sum \"Ti5 Fe11 O24 Cs1\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n Cs Cs1 1.0 0.7758682200000001 0.07625461299999997 0.617615631 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa5704fc-d346-46e0-8ba1-876722f98507", "mp_id": "mp-1331651", "action_prompt": "Insert a Ni atom in the line between atoms at indices 0 and 26, and the inserted atom must be 3.11 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16Ni\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16 Ni1\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n Ni Ni1 1.0 0.505474927 0.8806230899999999 0.8491595660000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4bd2cee-067e-4189-969e-d0e6eb4ab5cc", "mp_id": "mp-542493", "action_prompt": "Insert a Tb atom in the line between atoms at indices 25 and 6, and the inserted atom must be 1.93 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc10Co8Si20\n_chemical_formula_sum \"Sc10 Co8 Si20\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc10Co8Si20Tb\n_chemical_formula_sum \"Sc10 Co8 Si20 Tb1\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n Tb Tb1 1.0 0.83009491256 0.69454682208 0.16399988912000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5df9029-a9f8-4ecd-bfd3-38c01544d7d8", "mp_id": "mp-1105068", "action_prompt": "Insert a O atom in the line between atoms at indices 0 and 10, and the inserted atom must be 2.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O8\n_chemical_formula_sum \"Ba1 Y1 Fe4 O8\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n O O8 1.0 0.48711781999999987 0.75211782 0.26499999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "647f87cd-feb8-4d31-bfc8-5bd565c760e0", "mp_id": "mp-568863", "action_prompt": "Insert a Ho atom in the line between atoms at indices 16 and 32, and the inserted atom must be 9.41 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Eu8C4Br12N8\n_chemical_formula_sum \"Li4 Eu8 C4 Br12 N8\"\n_cell_length_a 10.33667785\n_cell_length_b 10.33667785\n_cell_length_c 10.33667785\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12500000000000003 0.625 0.125 1.0000\n Li Li2 1.0 0.625 0.125 0.125 1.0000\n Li Li3 1.0 0.12500000000000003 0.125 0.125 1.0000\n Li Li4 1.0 0.12499999999999989 0.1249999999999999 0.6250000000000003 1.0000\n Eu Eu1 1.0 0.46100600000000025 0.846331 0.846331 1.0000\n Eu Eu2 1.0 0.40366900000000006 0.40366899999999983 0.7889940000000003 1.0000\n Eu Eu3 1.0 0.7889940000000011 0.403669 0.403669 1.0000\n Eu Eu4 1.0 0.846331 0.846331 0.846331 1.0000\n Eu Eu5 1.0 0.40366900000000006 0.403669 0.403669 1.0000\n Eu Eu6 1.0 0.8463310000000002 0.4610060000000001 0.846331 1.0000\n Eu Eu7 1.0 0.8463310000000002 0.8463309999999999 0.4610060000000002 1.0000\n Eu Eu8 1.0 0.40366900000000006 0.788994 0.403669 1.0000\n C C1 1.0 0.12499999999999993 0.625 0.6250000000000003 1.0000\n C C2 1.0 0.6249999999999999 0.1249999999999999 0.6250000000000003 1.0000\n C C3 1.0 0.6250000000000001 0.625 0.125 1.0000\n C C4 1.0 0.6249999999999998 0.625 0.6250000000000003 1.0000\n Br Br1 1.0 0.447473 0.05252699999999995 0.4474730000000002 1.0000\n Br Br2 1.0 0.05252699999999994 0.05252699999999995 0.4474730000000002 1.0000\n Br Br3 1.0 0.802527 0.197473 0.802527 1.0000\n Br Br4 1.0 0.19747299999999987 0.802527 0.802527 1.0000\n Br Br5 1.0 0.05252699999999996 0.44747300000000007 0.052527000000000004 1.0000\n Br Br6 1.0 0.19747299999999995 0.197473 0.802527 1.0000\n Br Br7 1.0 0.802527 0.802527 0.197473 1.0000\n Br Br8 1.0 0.447473 0.052527 0.052527000000000004 1.0000\n Br Br9 1.0 0.802527 0.197473 0.197473 1.0000\n Br Br10 1.0 0.052527000000000004 0.44747299999999984 0.4474730000000002 1.0000\n Br Br11 1.0 0.19747299999999995 0.802527 0.197473 1.0000\n Br Br12 1.0 0.4474729999999999 0.44747300000000007 0.052527000000000004 1.0000\n N N1 1.0 0.57621 0.57621 0.27137 1.0000\n N N2 1.0 0.6737900000000003 0.6737899999999998 0.97863 1.0000\n N N3 1.0 0.57621 0.57621 0.57621 1.0000\n N N4 1.0 0.57621 0.27137 0.57621 1.0000\n N N5 1.0 0.6737899999999999 0.9786299999999997 0.6737900000000003 1.0000\n N N6 1.0 0.6737899999999998 0.6737899999999998 0.6737900000000003 1.0000\n N N7 1.0 0.9786299999999999 0.6737899999999998 0.6737900000000003 1.0000\n N N8 1.0 0.27136999999999994 0.57621 0.57621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Eu8C4Br12N8Ho\n_chemical_formula_sum \"Li4 Eu8 C4 Br12 N8 Ho1\"\n_cell_length_a 10.33667785\n_cell_length_b 10.33667785\n_cell_length_c 10.33667785\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12500000000000003 0.625 0.125 1.0000\n Li Li2 1.0 0.625 0.125 0.125 1.0000\n Li Li3 1.0 0.12500000000000003 0.125 0.125 1.0000\n Li Li4 1.0 0.12499999999999989 0.1249999999999999 0.6250000000000003 1.0000\n Eu Eu1 1.0 0.46100600000000025 0.846331 0.846331 1.0000\n Eu Eu2 1.0 0.40366900000000006 0.40366899999999983 0.7889940000000003 1.0000\n Eu Eu3 1.0 0.7889940000000011 0.403669 0.403669 1.0000\n Eu Eu4 1.0 0.846331 0.846331 0.846331 1.0000\n Eu Eu5 1.0 0.40366900000000006 0.403669 0.403669 1.0000\n Eu Eu6 1.0 0.8463310000000002 0.4610060000000001 0.846331 1.0000\n Eu Eu7 1.0 0.8463310000000002 0.8463309999999999 0.4610060000000002 1.0000\n Eu Eu8 1.0 0.40366900000000006 0.788994 0.403669 1.0000\n C C1 1.0 0.12499999999999993 0.625 0.6250000000000003 1.0000\n C C2 1.0 0.6249999999999999 0.1249999999999999 0.6250000000000003 1.0000\n C C3 1.0 0.6250000000000001 0.625 0.125 1.0000\n C C4 1.0 0.6249999999999998 0.625 0.6250000000000003 1.0000\n Br Br1 1.0 0.447473 0.05252699999999995 0.4474730000000002 1.0000\n Br Br2 1.0 0.05252699999999994 0.05252699999999995 0.4474730000000002 1.0000\n Br Br3 1.0 0.802527 0.197473 0.802527 1.0000\n Br Br4 1.0 0.19747299999999987 0.802527 0.802527 1.0000\n Br Br5 1.0 0.05252699999999996 0.44747300000000007 0.052527000000000004 1.0000\n Br Br6 1.0 0.19747299999999995 0.197473 0.802527 1.0000\n Br Br7 1.0 0.802527 0.802527 0.197473 1.0000\n Br Br8 1.0 0.447473 0.052527 0.052527000000000004 1.0000\n Br Br9 1.0 0.802527 0.197473 0.197473 1.0000\n Br Br10 1.0 0.052527000000000004 0.44747299999999984 0.4474730000000002 1.0000\n Br Br11 1.0 0.19747299999999995 0.802527 0.197473 1.0000\n Br Br12 1.0 0.4474729999999999 0.44747300000000007 0.052527000000000004 1.0000\n N N1 1.0 0.57621 0.57621 0.27137 1.0000\n N N2 1.0 0.6737900000000003 0.6737899999999998 0.97863 1.0000\n N N3 1.0 0.57621 0.57621 0.57621 1.0000\n N N4 1.0 0.57621 0.27137 0.57621 1.0000\n N N5 1.0 0.6737899999999999 0.9786299999999997 0.6737900000000003 1.0000\n N N6 1.0 0.6737899999999998 0.6737899999999998 0.6737900000000003 1.0000\n N N7 1.0 0.9786299999999999 0.6737899999999998 0.6737900000000003 1.0000\n N N8 1.0 0.27136999999999994 0.57621 0.57621 1.0000\n Ho Ho1 1.0 0.619700237 0.7572913829999999 0.6197002370000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bed7ac09-02a5-4706-b91c-df98226cd249", "mp_id": "mp-849289", "action_prompt": "Insert a Am atom in the line between atoms at indices 5 and 24, and the inserted atom must be 2.97 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na36Co12O36\n_chemical_formula_sum \"Na36 Co12 O36\"\n_cell_length_a 8.2560515\n_cell_length_b 8.2560515\n_cell_length_c 16.348313\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.78153075\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.374039 0.019192 0.568986 1.0000\n Na Na2 1.0 0.01919200000000001 0.374039 0.431014 1.0000\n Na Na3 1.0 0.22891599999999998 0.17582199999999992 0.086167 1.0000\n Na Na4 1.0 0.17582200000000003 0.22891599999999993 0.913833 1.0000\n Na Na5 1.0 0.16816899999999999 0.3318309999999998 0.25 1.0000\n Na Na6 1.0 0.331831 0.168169 0.7499999999999999 1.0000\n Na Na7 1.0 0.271084 0.32417799999999997 0.586167 1.0000\n Na Na8 1.0 0.324178 0.271084 0.413833 1.0000\n Na Na9 1.0 0.125961 0.48080799999999985 0.068986 1.0000\n Na Na10 1.0 0.480808 0.1259609999999999 0.931014 1.0000\n Na Na11 1.0 0.017030999999999998 0.662024 0.314867 1.0000\n Na Na12 1.0 0.662024 0.01703099999999999 0.685133 1.0000\n Na Na13 1.0 0.517031 0.162024 0.185133 1.0000\n Na Na14 1.0 0.162024 0.517031 0.814867 1.0000\n Na Na15 1.0 0.02504199999999996 0.9749579999999997 0.21924 1.0000\n Na Na16 1.0 0.327253 0.672747 0.218799 1.0000\n Na Na17 1.0 0.9749580000000001 0.025042 0.78076 1.0000\n Na Na18 1.0 0.172747 0.8272529999999997 0.718799 1.0000\n Na Na19 1.0 0.525042 0.474958 0.28076 1.0000\n Na Na20 1.0 0.672747 0.327253 0.781201 1.0000\n Na Na21 1.0 0.47495800000000016 0.525042 0.71924 1.0000\n Na Na22 1.0 0.827253 0.172747 0.281201 1.0000\n Na Na23 1.0 0.337976 0.982969 0.314867 1.0000\n Na Na24 1.0 0.482969 0.837976 0.814867 1.0000\n Na Na25 1.0 0.837976 0.4829689999999998 0.185133 1.0000\n Na Na26 1.0 0.982969 0.337976 0.685133 1.0000\n Na Na27 1.0 0.519192 0.8740389999999997 0.068986 1.0000\n Na Na28 1.0 0.8740390000000001 0.5191919999999998 0.931014 1.0000\n Na Na29 1.0 0.7289160000000003 0.6758219999999997 0.413833 1.0000\n Na Na30 1.0 0.675822 0.728916 0.586167 1.0000\n Na Na31 1.0 0.668169 0.831831 0.25 1.0000\n Na Na32 1.0 0.8318309999999999 0.6681689999999998 0.7499999999999999 1.0000\n Na Na33 1.0 0.8241780000000003 0.771084 0.086167 1.0000\n Na Na34 1.0 0.771084 0.824178 0.913833 1.0000\n Na Na35 1.0 0.980808 0.625961 0.568986 1.0000\n Na Na36 1.0 0.625961 0.980808 0.431014 1.0000\n Co Co1 1.0 0.999784 0.000216 0.413669 1.0000\n Co Co2 1.0 0.172104 0.8278959999999996 0.092618 1.0000\n Co Co3 1.0 0.347931 0.652069 0.419772 1.0000\n Co Co4 1.0 0.00021600000000001208 0.999784 0.586331 1.0000\n Co Co5 1.0 0.3278960000000001 0.672104 0.592618 1.0000\n Co Co6 1.0 0.152069 0.847931 0.919772 1.0000\n Co Co7 1.0 0.672104 0.327896 0.407382 1.0000\n Co Co8 1.0 0.500216 0.499784 0.913669 1.0000\n Co Co9 1.0 0.49978400000000006 0.5002159999999997 0.086331 1.0000\n Co Co10 1.0 0.652069 0.347931 0.580228 1.0000\n Co Co11 1.0 0.827896 0.172104 0.907382 1.0000\n Co Co12 1.0 0.847931 0.152069 0.080228 1.0000\n O O1 1.0 0.11610900000000005 0.116109 0.4999999999999999 1.0000\n O O2 1.0 0.11363999999999998 0.1285119999999999 0.338805 1.0000\n O O3 1.0 0.128512 0.11364 0.661195 1.0000\n O O4 1.0 0.5549100000000003 0.197518 0.332197 1.0000\n O O5 1.0 0.697518 0.05491 0.832197 1.0000\n O O6 1.0 0.054909999999999994 0.697518 0.167803 1.0000\n O O7 1.0 0.197518 0.55491 0.667803 1.0000\n O O8 1.0 0.240122 0.5195839999999998 0.346351 1.0000\n O O9 1.0 0.019583999999999997 0.740122 0.846351 1.0000\n O O10 1.0 0.5195840000000003 0.24012199999999992 0.653649 1.0000\n O O11 1.0 0.740122 0.01958399999999999 0.153649 1.0000\n O O12 1.0 0.371488 0.3863599999999998 0.161195 1.0000\n O O13 1.0 0.38636 0.371488 0.838805 1.0000\n O O14 1.0 0.38389100000000015 0.383891 0.0 1.0000\n O O15 1.0 0.727837 0.052468 0.994302 1.0000\n O O16 1.0 0.552468 0.22783699999999996 0.494302 1.0000\n O O17 1.0 0.05246800000000002 0.727837 0.005698 1.0000\n O O18 1.0 0.22783700000000004 0.552468 0.505698 1.0000\n O O19 1.0 0.772163 0.447532 0.494302 1.0000\n O O20 1.0 0.447532 0.772163 0.505698 1.0000\n O O21 1.0 0.272163 0.947532 0.005698 1.0000\n O O22 1.0 0.947532 0.272163 0.994302 1.0000\n O O23 1.0 0.616109 0.616109 0.0 1.0000\n O O24 1.0 0.628512 0.6136399999999996 0.838805 1.0000\n O O25 1.0 0.61364 0.628512 0.161195 1.0000\n O O26 1.0 0.259878 0.9804159999999998 0.846351 1.0000\n O O27 1.0 0.48041599999999995 0.7598779999999997 0.346351 1.0000\n O O28 1.0 0.980416 0.259878 0.153649 1.0000\n O O29 1.0 0.759878 0.48041599999999984 0.653649 1.0000\n O O30 1.0 0.8024820000000004 0.44509 0.332197 1.0000\n O O31 1.0 0.302482 0.9450899999999997 0.167803 1.0000\n O O32 1.0 0.44508999999999993 0.8024819999999999 0.667803 1.0000\n O O33 1.0 0.9450899999999999 0.3024819999999998 0.832197 1.0000\n O O34 1.0 0.8714880000000004 0.88636 0.338805 1.0000\n O O35 1.0 0.8863600000000001 0.8714879999999997 0.661195 1.0000\n O O36 1.0 0.883891 0.8838909999999996 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na36Co12O36Am\n_chemical_formula_sum \"Na36 Co12 O36 Am1\"\n_cell_length_a 8.2560515\n_cell_length_b 8.2560515\n_cell_length_c 16.348313\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.78153075\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.374039 0.019192 0.568986 1.0000\n Na Na2 1.0 0.01919200000000001 0.374039 0.431014 1.0000\n Na Na3 1.0 0.22891599999999998 0.17582199999999992 0.086167 1.0000\n Na Na4 1.0 0.17582200000000003 0.22891599999999993 0.913833 1.0000\n Na Na5 1.0 0.16816899999999999 0.3318309999999998 0.25 1.0000\n Na Na6 1.0 0.331831 0.168169 0.7499999999999999 1.0000\n Na Na7 1.0 0.271084 0.32417799999999997 0.586167 1.0000\n Na Na8 1.0 0.324178 0.271084 0.413833 1.0000\n Na Na9 1.0 0.125961 0.48080799999999985 0.068986 1.0000\n Na Na10 1.0 0.480808 0.1259609999999999 0.931014 1.0000\n Na Na11 1.0 0.017030999999999998 0.662024 0.314867 1.0000\n Na Na12 1.0 0.662024 0.01703099999999999 0.685133 1.0000\n Na Na13 1.0 0.517031 0.162024 0.185133 1.0000\n Na Na14 1.0 0.162024 0.517031 0.814867 1.0000\n Na Na15 1.0 0.02504199999999996 0.9749579999999997 0.21924 1.0000\n Na Na16 1.0 0.327253 0.672747 0.218799 1.0000\n Na Na17 1.0 0.9749580000000001 0.025042 0.78076 1.0000\n Na Na18 1.0 0.172747 0.8272529999999997 0.718799 1.0000\n Na Na19 1.0 0.525042 0.474958 0.28076 1.0000\n Na Na20 1.0 0.672747 0.327253 0.781201 1.0000\n Na Na21 1.0 0.47495800000000016 0.525042 0.71924 1.0000\n Na Na22 1.0 0.827253 0.172747 0.281201 1.0000\n Na Na23 1.0 0.337976 0.982969 0.314867 1.0000\n Na Na24 1.0 0.482969 0.837976 0.814867 1.0000\n Na Na25 1.0 0.837976 0.4829689999999998 0.185133 1.0000\n Na Na26 1.0 0.982969 0.337976 0.685133 1.0000\n Na Na27 1.0 0.519192 0.8740389999999997 0.068986 1.0000\n Na Na28 1.0 0.8740390000000001 0.5191919999999998 0.931014 1.0000\n Na Na29 1.0 0.7289160000000003 0.6758219999999997 0.413833 1.0000\n Na Na30 1.0 0.675822 0.728916 0.586167 1.0000\n Na Na31 1.0 0.668169 0.831831 0.25 1.0000\n Na Na32 1.0 0.8318309999999999 0.6681689999999998 0.7499999999999999 1.0000\n Na Na33 1.0 0.8241780000000003 0.771084 0.086167 1.0000\n Na Na34 1.0 0.771084 0.824178 0.913833 1.0000\n Na Na35 1.0 0.980808 0.625961 0.568986 1.0000\n Na Na36 1.0 0.625961 0.980808 0.431014 1.0000\n Co Co1 1.0 0.999784 0.000216 0.413669 1.0000\n Co Co2 1.0 0.172104 0.8278959999999996 0.092618 1.0000\n Co Co3 1.0 0.347931 0.652069 0.419772 1.0000\n Co Co4 1.0 0.00021600000000001208 0.999784 0.586331 1.0000\n Co Co5 1.0 0.3278960000000001 0.672104 0.592618 1.0000\n Co Co6 1.0 0.152069 0.847931 0.919772 1.0000\n Co Co7 1.0 0.672104 0.327896 0.407382 1.0000\n Co Co8 1.0 0.500216 0.499784 0.913669 1.0000\n Co Co9 1.0 0.49978400000000006 0.5002159999999997 0.086331 1.0000\n Co Co10 1.0 0.652069 0.347931 0.580228 1.0000\n Co Co11 1.0 0.827896 0.172104 0.907382 1.0000\n Co Co12 1.0 0.847931 0.152069 0.080228 1.0000\n O O1 1.0 0.11610900000000005 0.116109 0.4999999999999999 1.0000\n O O2 1.0 0.11363999999999998 0.1285119999999999 0.338805 1.0000\n O O3 1.0 0.128512 0.11364 0.661195 1.0000\n O O4 1.0 0.5549100000000003 0.197518 0.332197 1.0000\n O O5 1.0 0.697518 0.05491 0.832197 1.0000\n O O6 1.0 0.054909999999999994 0.697518 0.167803 1.0000\n O O7 1.0 0.197518 0.55491 0.667803 1.0000\n O O8 1.0 0.240122 0.5195839999999998 0.346351 1.0000\n O O9 1.0 0.019583999999999997 0.740122 0.846351 1.0000\n O O10 1.0 0.5195840000000003 0.24012199999999992 0.653649 1.0000\n O O11 1.0 0.740122 0.01958399999999999 0.153649 1.0000\n O O12 1.0 0.371488 0.3863599999999998 0.161195 1.0000\n O O13 1.0 0.38636 0.371488 0.838805 1.0000\n O O14 1.0 0.38389100000000015 0.383891 0.0 1.0000\n O O15 1.0 0.727837 0.052468 0.994302 1.0000\n O O16 1.0 0.552468 0.22783699999999996 0.494302 1.0000\n O O17 1.0 0.05246800000000002 0.727837 0.005698 1.0000\n O O18 1.0 0.22783700000000004 0.552468 0.505698 1.0000\n O O19 1.0 0.772163 0.447532 0.494302 1.0000\n O O20 1.0 0.447532 0.772163 0.505698 1.0000\n O O21 1.0 0.272163 0.947532 0.005698 1.0000\n O O22 1.0 0.947532 0.272163 0.994302 1.0000\n O O23 1.0 0.616109 0.616109 0.0 1.0000\n O O24 1.0 0.628512 0.6136399999999996 0.838805 1.0000\n O O25 1.0 0.61364 0.628512 0.161195 1.0000\n O O26 1.0 0.259878 0.9804159999999998 0.846351 1.0000\n O O27 1.0 0.48041599999999995 0.7598779999999997 0.346351 1.0000\n O O28 1.0 0.980416 0.259878 0.153649 1.0000\n O O29 1.0 0.759878 0.48041599999999984 0.653649 1.0000\n O O30 1.0 0.8024820000000004 0.44509 0.332197 1.0000\n O O31 1.0 0.302482 0.9450899999999997 0.167803 1.0000\n O O32 1.0 0.44508999999999993 0.8024819999999999 0.667803 1.0000\n O O33 1.0 0.9450899999999999 0.3024819999999998 0.832197 1.0000\n O O34 1.0 0.8714880000000004 0.88636 0.338805 1.0000\n O O35 1.0 0.8863600000000001 0.8714879999999997 0.661195 1.0000\n O O36 1.0 0.883891 0.8838909999999996 0.4999999999999999 1.0000\n Am Am1 1.0 0.47709461500000006 0.25851659999999993 0.587883171 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "104be5eb-d7d1-49ec-bfcf-f6bab9132f62", "mp_id": "mp-1190379", "action_prompt": "Insert a Ti atom in the line between atoms at indices 21 and 0, and the inserted atom must be 4.11 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Se4O16\n_chemical_formula_sum \"Ca4 Se4 O16\"\n_cell_length_a 6.39656071\n_cell_length_b 7.21233983\n_cell_length_c 8.05958306\n_cell_angle_alpha 116.56152868000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.12022804 0.12463553000000004 0.24931163 1.0000\n Ca Ca2 1.0 0.87977196 0.87536447 0.75068837 1.0000\n Ca Ca3 1.0 0.62022804 0.37536447000000006 0.75068837 1.0000\n Ca Ca4 1.0 0.37977195999999996 0.62463553 0.24931163 1.0000\n Se Se1 1.0 0.11648585999999998 0.37670239 0.75332696 1.0000\n Se Se2 1.0 0.88351414 0.62329761 0.24667304000000004 1.0000\n Se Se3 1.0 0.61648586 0.12329761000000002 0.24667304000000004 1.0000\n Se Se4 1.0 0.3835141399999999 0.8767023900000002 0.75332696 1.0000\n O O1 1.0 0.25939401 0.28127495 0.5625137 1.0000\n O O2 1.0 0.7406059899999999 0.71872505 0.4374863 1.0000\n O O3 1.0 0.7593940099999996 0.2187250500000001 0.4374863 1.0000\n O O4 1.0 0.24060598999999994 0.7812749500000001 0.5625137 1.0000\n O O5 1.0 0.28997751 0.4613979 0.92275205 1.0000\n O O6 1.0 0.71002249 0.5386021000000001 0.07724795 1.0000\n O O7 1.0 0.78997751 0.0386021 0.07724795 1.0000\n O O8 1.0 0.21002249 0.9613979000000004 0.92275205 1.0000\n O O9 1.0 0.95594017 0.55977554 0.76153871 1.0000\n O O10 1.0 0.0440433 0.7981213800000001 0.23839697000000004 1.0000\n O O11 1.0 0.4559567 0.29812138 0.23839697000000004 1.0000\n O O12 1.0 0.54405983 0.059775540000000044 0.76153871 1.0000\n O O13 1.0 0.04405983 0.44022446 0.23846129 1.0000\n O O14 1.0 0.9559567 0.20187862000000018 0.7616030300000002 1.0000\n O O15 1.0 0.5440432999999999 0.7018786200000006 0.7616030300000002 1.0000\n O O16 1.0 0.4559401699999999 0.94022446 0.23846129 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Se4O16Ti\n_chemical_formula_sum \"Ca4 Se4 O16 Ti1\"\n_cell_length_a 6.39656071\n_cell_length_b 7.21233983\n_cell_length_c 8.05958306\n_cell_angle_alpha 116.56152868000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.12022804 0.12463553000000004 0.24931163 1.0000\n Ca Ca2 1.0 0.87977196 0.87536447 0.75068837 1.0000\n Ca Ca3 1.0 0.62022804 0.37536447000000006 0.75068837 1.0000\n Ca Ca4 1.0 0.37977195999999996 0.62463553 0.24931163 1.0000\n Se Se1 1.0 0.11648585999999998 0.37670239 0.75332696 1.0000\n Se Se2 1.0 0.88351414 0.62329761 0.24667304000000004 1.0000\n Se Se3 1.0 0.61648586 0.12329761000000002 0.24667304000000004 1.0000\n Se Se4 1.0 0.3835141399999999 0.8767023900000002 0.75332696 1.0000\n O O1 1.0 0.25939401 0.28127495 0.5625137 1.0000\n O O2 1.0 0.7406059899999999 0.71872505 0.4374863 1.0000\n O O3 1.0 0.7593940099999996 0.2187250500000001 0.4374863 1.0000\n O O4 1.0 0.24060598999999994 0.7812749500000001 0.5625137 1.0000\n O O5 1.0 0.28997751 0.4613979 0.92275205 1.0000\n O O6 1.0 0.71002249 0.5386021000000001 0.07724795 1.0000\n O O7 1.0 0.78997751 0.0386021 0.07724795 1.0000\n O O8 1.0 0.21002249 0.9613979000000004 0.92275205 1.0000\n O O9 1.0 0.95594017 0.55977554 0.76153871 1.0000\n O O10 1.0 0.0440433 0.7981213800000001 0.23839697000000004 1.0000\n O O11 1.0 0.4559567 0.29812138 0.23839697000000004 1.0000\n O O12 1.0 0.54405983 0.059775540000000044 0.76153871 1.0000\n O O13 1.0 0.04405983 0.44022446 0.23846129 1.0000\n O O14 1.0 0.9559567 0.20187862000000018 0.7616030300000002 1.0000\n O O15 1.0 0.5440432999999999 0.7018786200000006 0.7616030300000002 1.0000\n O O16 1.0 0.4559401699999999 0.94022446 0.23846129 1.0000\n Ti Ti1 1.0 0.43696920214000007 0.15391066111000007 0.4434700706000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eec29271-c9a4-4c5c-9789-bff758065561", "mp_id": "mp-1234352", "action_prompt": "Insert a Bk atom in the line between atoms at indices 13 and 35, and the inserted atom must be 4.35 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgAg20Bi4O16\n_chemical_formula_sum \"Mg1 Ag20 Bi4 O16\"\n_cell_length_a 6.09014315\n_cell_length_b 8.998793890000002\n_cell_length_c 13.50375975\n_cell_angle_alpha 84.87861307999998\n_cell_angle_beta 86.06348324\n_cell_angle_gamma 85.79789235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75054126 0.05078715 0.03685285 1.0000\n Ag Ag1 1.0 0.21415055999999993 0.74444519 0.12358519 1.0000\n Ag Ag2 1.0 0.73539418 0.75342398 0.62007335 1.0000\n Ag Ag3 1.0 0.006098830000000022 0.50341955 0.99937456 1.0000\n Ag Ag4 1.0 0.50259218 0.0031104200000000065 0.50123745 1.0000\n Ag Ag5 1.0 0.002632439999999998 0.12875829 0.64559911 1.0000\n Ag Ag6 1.0 0.42090865999999993 0.6001529799999998 0.8223210900000003 1.0000\n Ag Ag7 1.0 0.01583764999999999 0.8770572399999996 0.35506812000000015 1.0000\n Ag Ag8 1.0 0.58182085 0.39025151999999996 0.17535058000000003 1.0000\n Ag Ag9 1.0 0.59040663 0.01958174 0.26991713 1.0000\n Ag Ag10 1.0 0.9999598499999999 0.51400854 0.25497152000000006 1.0000\n Ag Ag11 1.0 0.43158113 0.98298396 0.73720727 1.0000\n Ag Ag12 1.0 0.011162249999999985 0.4948822399999999 0.74182934 1.0000\n Ag Ag13 1.0 0.40625157000000006 0.95237761 0.97030723 1.0000\n Ag Ag14 1.0 0.004018779999999998 0.50409012 0.49827181000000004 1.0000\n Ag Ag15 1.0 0.2651792299999999 0.24655075999999995 0.8787214100000004 1.0000\n Ag Ag16 1.0 0.2263411499999999 0.75917866 0.61901078 1.0000\n Ag Ag17 1.0 0.7057801799999998 0.73305185 0.11831460000000002 1.0000\n Ag Ag18 1.0 0.7916042099999998 0.24982391999999998 0.37765543 1.0000\n Ag Ag19 1.0 0.75675861 0.2836816 0.87381359 1.0000\n Ag Ag20 1.0 0.28195867 0.25463559 0.37709909 1.0000\n Bi Bi1 1.0 0.5084184699999998 0.36456185 0.6135304100000002 1.0000\n Bi Bi2 1.0 0.9296368199999996 0.85038509 0.85740181 1.0000\n Bi Bi3 1.0 0.50167763 0.64074307 0.38336418 1.0000\n Bi Bi4 1.0 0.11478353000000002 0.1585846399999999 0.14202026000000004 1.0000\n O O1 1.0 0.14618598999999996 0.39215815 0.13208647000000004 1.0000\n O O2 1.0 0.41708726 0.8838983899999999 0.3805573600000001 1.0000\n O O3 1.0 0.8733329399999997 0.61899214 0.8667058 1.0000\n O O4 1.0 0.5898293599999996 0.12233838 0.6208914 1.0000\n O O5 1.0 0.9550314899999996 0.88298501 0.68734504 1.0000\n O O6 1.0 0.49975862000000004 0.37516219000000006 0.78471342 1.0000\n O O7 1.0 0.9854058599999997 0.17916365000000004 0.97471848 1.0000\n O O8 1.0 0.49979917 0.63491945 0.55485594 1.0000\n O O9 1.0 0.95461402 0.86221647 0.04033224 1.0000\n O O10 1.0 0.51638932 0.37393327 0.44045709 1.0000\n O O11 1.0 0.74428231 0.16579362 0.15602048 1.0000\n O O12 1.0 0.8629885299999998 0.65117631 0.37550928 1.0000\n O O13 1.0 0.28552755 0.82028554 0.8467822600000002 1.0000\n O O14 1.0 0.14625686 0.35641758 0.62005265 1.0000\n O O15 1.0 0.06374334000000001 0.12454485999999998 0.31092547 1.0000\n O O16 1.0 0.46468906000000004 0.61691644 0.20994046 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgAg20Bi4O16Bk\n_chemical_formula_sum \"Mg1 Ag20 Bi4 O16 Bk1\"\n_cell_length_a 6.09014315\n_cell_length_b 8.998793890000002\n_cell_length_c 13.50375975\n_cell_angle_alpha 84.87861307999998\n_cell_angle_beta 86.06348324\n_cell_angle_gamma 85.79789235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75054126 0.05078715 0.03685285 1.0000\n Ag Ag1 1.0 0.21415055999999993 0.74444519 0.12358519 1.0000\n Ag Ag2 1.0 0.73539418 0.75342398 0.62007335 1.0000\n Ag Ag3 1.0 0.006098830000000022 0.50341955 0.99937456 1.0000\n Ag Ag4 1.0 0.50259218 0.0031104200000000065 0.50123745 1.0000\n Ag Ag5 1.0 0.002632439999999998 0.12875829 0.64559911 1.0000\n Ag Ag6 1.0 0.42090865999999993 0.6001529799999998 0.8223210900000003 1.0000\n Ag Ag7 1.0 0.01583764999999999 0.8770572399999996 0.35506812000000015 1.0000\n Ag Ag8 1.0 0.58182085 0.39025151999999996 0.17535058000000003 1.0000\n Ag Ag9 1.0 0.59040663 0.01958174 0.26991713 1.0000\n Ag Ag10 1.0 0.9999598499999999 0.51400854 0.25497152000000006 1.0000\n Ag Ag11 1.0 0.43158113 0.98298396 0.73720727 1.0000\n Ag Ag12 1.0 0.011162249999999985 0.4948822399999999 0.74182934 1.0000\n Ag Ag13 1.0 0.40625157000000006 0.95237761 0.97030723 1.0000\n Ag Ag14 1.0 0.004018779999999998 0.50409012 0.49827181000000004 1.0000\n Ag Ag15 1.0 0.2651792299999999 0.24655075999999995 0.8787214100000004 1.0000\n Ag Ag16 1.0 0.2263411499999999 0.75917866 0.61901078 1.0000\n Ag Ag17 1.0 0.7057801799999998 0.73305185 0.11831460000000002 1.0000\n Ag Ag18 1.0 0.7916042099999998 0.24982391999999998 0.37765543 1.0000\n Ag Ag19 1.0 0.75675861 0.2836816 0.87381359 1.0000\n Ag Ag20 1.0 0.28195867 0.25463559 0.37709909 1.0000\n Bi Bi1 1.0 0.5084184699999998 0.36456185 0.6135304100000002 1.0000\n Bi Bi2 1.0 0.9296368199999996 0.85038509 0.85740181 1.0000\n Bi Bi3 1.0 0.50167763 0.64074307 0.38336418 1.0000\n Bi Bi4 1.0 0.11478353000000002 0.1585846399999999 0.14202026000000004 1.0000\n O O1 1.0 0.14618598999999996 0.39215815 0.13208647000000004 1.0000\n O O2 1.0 0.41708726 0.8838983899999999 0.3805573600000001 1.0000\n O O3 1.0 0.8733329399999997 0.61899214 0.8667058 1.0000\n O O4 1.0 0.5898293599999996 0.12233838 0.6208914 1.0000\n O O5 1.0 0.9550314899999996 0.88298501 0.68734504 1.0000\n O O6 1.0 0.49975862000000004 0.37516219000000006 0.78471342 1.0000\n O O7 1.0 0.9854058599999997 0.17916365000000004 0.97471848 1.0000\n O O8 1.0 0.49979917 0.63491945 0.55485594 1.0000\n O O9 1.0 0.95461402 0.86221647 0.04033224 1.0000\n O O10 1.0 0.51638932 0.37393327 0.44045709 1.0000\n O O11 1.0 0.74428231 0.16579362 0.15602048 1.0000\n O O12 1.0 0.8629885299999998 0.65117631 0.37550928 1.0000\n O O13 1.0 0.28552755 0.82028554 0.8467822600000002 1.0000\n O O14 1.0 0.14625686 0.35641758 0.62005265 1.0000\n O O15 1.0 0.06374334000000001 0.12454485999999998 0.31092547 1.0000\n O O16 1.0 0.46468906000000004 0.61691644 0.20994046 1.0000\n Bk Bk1 1.0 0.5147594375400001 0.69988414921 0.7089211832500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca734486-6064-4ccb-8497-0fe8ebb7e66b", "mp_id": "mp-558119", "action_prompt": "Insert a Rn atom in the line between atoms at indices 50 and 63, and the inserted atom must be 2.31 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu16Mo16O44\n_chemical_formula_sum \"Lu16 Mo16 O44\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu16Mo16O44Rn\n_chemical_formula_sum \"Lu16 Mo16 O44 Rn1\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n Rn Rn1 1.0 0.6348047359999999 0.32056078399999993 0.26788899200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b051504c-96d8-42b7-9a22-fe421fc4cffb", "mp_id": "mp-1388601", "action_prompt": "Insert a Sr atom in the line between atoms at indices 2 and 12, and the inserted atom must be 2.25 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Se2O8\n_chemical_formula_sum \"Tl4 Se2 O8\"\n_cell_length_a 6.09941271\n_cell_length_b 6.09941271\n_cell_length_c 8.26682876\n_cell_angle_alpha 90.01266462999999\n_cell_angle_beta 90.01266462999999\n_cell_angle_gamma 116.04875848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.3060225 0.68649851 0.2566900600000001 1.0000\n Tl Tl2 1.0 0.99908112 0.99779736 0.0045977 1.0000\n Tl Tl3 1.0 0.6864985099999998 0.3060225 0.75669006 1.0000\n Tl Tl4 1.0 0.9977973599999999 0.99908112 0.5045977 1.0000\n Se Se1 1.0 0.35787291 0.64346714 0.75732981 1.0000\n Se Se2 1.0 0.64346714 0.35787291 0.25732981000000016 1.0000\n O O1 1.0 0.66129725 0.74855026 0.75438642 1.0000\n O O2 1.0 0.27305607 0.73734617 0.92286197 1.0000\n O O3 1.0 0.26616227 0.74063597 0.59635379 1.0000\n O O4 1.0 0.24293720999999996 0.33928824 0.75568024 1.0000\n O O5 1.0 0.7406359699999999 0.26616227 0.09635379 1.0000\n O O6 1.0 0.74855026 0.66129725 0.25438642 1.0000\n O O7 1.0 0.7373461699999999 0.27305607 0.42286197 1.0000\n O O8 1.0 0.33928824 0.24293720999999996 0.25568024 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Se2O8Sr\n_chemical_formula_sum \"Tl4 Se2 O8 Sr1\"\n_cell_length_a 6.09941271\n_cell_length_b 6.09941271\n_cell_length_c 8.26682876\n_cell_angle_alpha 90.01266462999999\n_cell_angle_beta 90.01266462999999\n_cell_angle_gamma 116.04875848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.3060225 0.68649851 0.2566900600000001 1.0000\n Tl Tl2 1.0 0.99908112 0.99779736 0.0045977 1.0000\n Tl Tl3 1.0 0.6864985099999998 0.3060225 0.75669006 1.0000\n Tl Tl4 1.0 0.9977973599999999 0.99908112 0.5045977 1.0000\n Se Se1 1.0 0.35787291 0.64346714 0.75732981 1.0000\n Se Se2 1.0 0.64346714 0.35787291 0.25732981000000016 1.0000\n O O1 1.0 0.66129725 0.74855026 0.75438642 1.0000\n O O2 1.0 0.27305607 0.73734617 0.92286197 1.0000\n O O3 1.0 0.26616227 0.74063597 0.59635379 1.0000\n O O4 1.0 0.24293720999999996 0.33928824 0.75568024 1.0000\n O O5 1.0 0.7406359699999999 0.26616227 0.09635379 1.0000\n O O6 1.0 0.74855026 0.66129725 0.25438642 1.0000\n O O7 1.0 0.7373461699999999 0.27305607 0.42286197 1.0000\n O O8 1.0 0.33928824 0.24293720999999996 0.25568024 1.0000\n Sr Sr1 1.0 0.7274817239599999 0.27945155742 0.48762461945999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8220b92c-ec0d-4784-bf61-0e3dcb31fa00", "mp_id": "mp-1246769", "action_prompt": "Insert a Rf atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.55 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Mn2Mo2S8\n_chemical_formula_sum \"Mg2 Mn2 Mo2 S8\"\n_cell_length_a 7.4375125\n_cell_length_b 7.394863889999999\n_cell_length_c 7.395764609999999\n_cell_angle_alpha 59.228086969999985\n_cell_angle_beta 59.78895210999999\n_cell_angle_gamma 59.78663755000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8800969999999999 0.8698250000000001 0.8698799999999999 1.0000\n Mg Mg2 1.0 0.119925 0.130162 0.130112 1.0000\n Mn Mn1 1.0 0.500027 0.499982 0.999999 1.0000\n Mn Mn2 1.0 0.49991999999999964 2.9999999999975952e-05 0.500027 1.0000\n Mo Mo1 1.0 0.500013 0.49999599999999994 0.49999599999999994 1.0000\n Mo Mo2 1.0 0.999997 0.5000010000000001 0.4999999999999999 1.0000\n S S1 1.0 0.739704 0.736772 0.7368029999999998 1.0000\n S S2 1.0 0.25709300000000007 0.264522 0.721249 1.0000\n S S3 1.0 0.257122 0.721226 0.264496 1.0000\n S S4 1.0 0.7132619999999998 0.26325800000000005 0.263202 1.0000\n S S5 1.0 0.7428809999999999 0.27876200000000007 0.735499 1.0000\n S S6 1.0 0.2867479999999998 0.736747 0.7367779999999999 1.0000\n S S7 1.0 0.26030499999999984 0.263222 0.2632 1.0000\n S S8 1.0 0.7429100000000001 0.735489 0.278759 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Mn2Mo2S8Rf\n_chemical_formula_sum \"Mg2 Mn2 Mo2 S8 Rf1\"\n_cell_length_a 7.4375125\n_cell_length_b 7.394863889999999\n_cell_length_c 7.395764609999999\n_cell_angle_alpha 59.228086969999985\n_cell_angle_beta 59.78895210999999\n_cell_angle_gamma 59.78663755000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8800969999999999 0.8698250000000001 0.8698799999999999 1.0000\n Mg Mg2 1.0 0.119925 0.130162 0.130112 1.0000\n Mn Mn1 1.0 0.500027 0.499982 0.999999 1.0000\n Mn Mn2 1.0 0.49991999999999964 2.9999999999975952e-05 0.500027 1.0000\n Mo Mo1 1.0 0.500013 0.49999599999999994 0.49999599999999994 1.0000\n Mo Mo2 1.0 0.999997 0.5000010000000001 0.4999999999999999 1.0000\n S S1 1.0 0.739704 0.736772 0.7368029999999998 1.0000\n S S2 1.0 0.25709300000000007 0.264522 0.721249 1.0000\n S S3 1.0 0.257122 0.721226 0.264496 1.0000\n S S4 1.0 0.7132619999999998 0.26325800000000005 0.263202 1.0000\n S S5 1.0 0.7428809999999999 0.27876200000000007 0.735499 1.0000\n S S6 1.0 0.2867479999999998 0.736747 0.7367779999999999 1.0000\n S S7 1.0 0.26030499999999984 0.263222 0.2632 1.0000\n S S8 1.0 0.7429100000000001 0.735489 0.278759 1.0000\n Rf Rf1 1.0 0.653554719 0.65245321 0.6524729509999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f143c746-d45b-4334-b69e-669b990dea70", "mp_id": "mp-1193804", "action_prompt": "Insert a B atom in the line between atoms at indices 5 and 14, and the inserted atom must be 3.50 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr12Ga8Ni8\n_chemical_formula_sum \"Pr12 Ga8 Ni8\"\n_cell_length_a 5.809571\n_cell_length_b 8.312716\n_cell_length_c 12.825664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.14711900000000003 0.894423 0.5985440000000001 1.0000\n Pr Pr2 1.0 0.8528810000000001 0.105577 0.09854400000000003 1.0000\n Pr Pr3 1.0 0.14711900000000003 0.605577 0.401456 1.0000\n Pr Pr4 1.0 0.8528810000000001 0.394423 0.9014560000000004 1.0000\n Pr Pr5 1.0 0.8528810000000001 0.105577 0.401456 1.0000\n Pr Pr6 1.0 0.14711900000000003 0.894423 0.9014560000000004 1.0000\n Pr Pr7 1.0 0.8528810000000001 0.394423 0.5985440000000001 1.0000\n Pr Pr8 1.0 0.14711900000000003 0.605577 0.09854400000000003 1.0000\n Pr Pr9 1.0 0.35402100000000003 0.245437 0.75 1.0000\n Pr Pr10 1.0 0.6459790000000001 0.754563 0.25 1.0000\n Pr Pr11 1.0 0.35402100000000003 0.254563 0.25 1.0000\n Pr Pr12 1.0 0.6459790000000001 0.745437 0.75 1.0000\n Ga Ga1 1.0 0.84238 0.100284 0.75 1.0000\n Ga Ga2 1.0 0.15762 0.899716 0.25 1.0000\n Ga Ga3 1.0 0.84238 0.399716 0.25 1.0000\n Ga Ga4 1.0 0.15762 0.600284 0.75 1.0000\n Ga Ga5 1.0 0.364407 0.25 0.5 1.0000\n Ga Ga6 1.0 0.635593 0.75 0.0 1.0000\n Ga Ga7 1.0 0.635593 0.75 0.5 1.0000\n Ga Ga8 1.0 0.364407 0.25 0.0 1.0000\n Ni Ni1 1.0 0.618316 0.03077 0.5882060000000001 1.0000\n Ni Ni2 1.0 0.3816840000000001 0.96923 0.088206 1.0000\n Ni Ni3 1.0 0.618316 0.46923 0.411794 1.0000\n Ni Ni4 1.0 0.3816840000000001 0.53077 0.9117940000000003 1.0000\n Ni Ni5 1.0 0.3816840000000001 0.96923 0.411794 1.0000\n Ni Ni6 1.0 0.618316 0.03077 0.9117940000000003 1.0000\n Ni Ni7 1.0 0.3816840000000001 0.53077 0.5882060000000001 1.0000\n Ni Ni8 1.0 0.618316 0.46923 0.088206 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr12Ga8Ni8B\n_chemical_formula_sum \"Pr12 Ga8 Ni8 B1\"\n_cell_length_a 5.809571\n_cell_length_b 8.312716\n_cell_length_c 12.825664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.14711900000000003 0.894423 0.5985440000000001 1.0000\n Pr Pr2 1.0 0.8528810000000001 0.105577 0.09854400000000003 1.0000\n Pr Pr3 1.0 0.14711900000000003 0.605577 0.401456 1.0000\n Pr Pr4 1.0 0.8528810000000001 0.394423 0.9014560000000004 1.0000\n Pr Pr5 1.0 0.8528810000000001 0.105577 0.401456 1.0000\n Pr Pr6 1.0 0.14711900000000003 0.894423 0.9014560000000004 1.0000\n Pr Pr7 1.0 0.8528810000000001 0.394423 0.5985440000000001 1.0000\n Pr Pr8 1.0 0.14711900000000003 0.605577 0.09854400000000003 1.0000\n Pr Pr9 1.0 0.35402100000000003 0.245437 0.75 1.0000\n Pr Pr10 1.0 0.6459790000000001 0.754563 0.25 1.0000\n Pr Pr11 1.0 0.35402100000000003 0.254563 0.25 1.0000\n Pr Pr12 1.0 0.6459790000000001 0.745437 0.75 1.0000\n Ga Ga1 1.0 0.84238 0.100284 0.75 1.0000\n Ga Ga2 1.0 0.15762 0.899716 0.25 1.0000\n Ga Ga3 1.0 0.84238 0.399716 0.25 1.0000\n Ga Ga4 1.0 0.15762 0.600284 0.75 1.0000\n Ga Ga5 1.0 0.364407 0.25 0.5 1.0000\n Ga Ga6 1.0 0.635593 0.75 0.0 1.0000\n Ga Ga7 1.0 0.635593 0.75 0.5 1.0000\n Ga Ga8 1.0 0.364407 0.25 0.0 1.0000\n Ni Ni1 1.0 0.618316 0.03077 0.5882060000000001 1.0000\n Ni Ni2 1.0 0.3816840000000001 0.96923 0.088206 1.0000\n Ni Ni3 1.0 0.618316 0.46923 0.411794 1.0000\n Ni Ni4 1.0 0.3816840000000001 0.53077 0.9117940000000003 1.0000\n Ni Ni5 1.0 0.3816840000000001 0.96923 0.411794 1.0000\n Ni Ni6 1.0 0.618316 0.03077 0.9117940000000003 1.0000\n Ni Ni7 1.0 0.3816840000000001 0.53077 0.5882060000000001 1.0000\n Ni Ni8 1.0 0.618316 0.46923 0.088206 1.0000\n B B1 1.0 0.386984045 0.7237490849999999 0.6767036800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9edcd54c-8c82-4ff0-826d-0ab1589f1c12", "mp_id": "mp-1176004", "action_prompt": "Insert a H atom in the line between atoms at indices 8 and 5, and the inserted atom must be 1.26 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.072383\n_cell_length_b 5.895834739999999\n_cell_length_c 10.01012744\n_cell_angle_alpha 91.76363245\n_cell_angle_beta 99.42135843\n_cell_angle_gamma 105.09156994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500225 0.119682 0.876902 1.0000\n Li Li2 1.0 0.502474 0.63119 0.8711170000000001 1.0000\n Li Li3 1.0 0.500832 0.37696299999999994 0.621332 1.0000\n Li Li4 1.0 0.498929 0.872917 0.6229990000000001 1.0000\n Li Li5 1.0 0.498385 0.624291 0.37328 1.0000\n Li Li6 1.0 0.48759 0.124778 0.377052 1.0000\n Li Li7 1.0 0.504935 0.880219 0.129145 1.0000\n Li Li8 1.0 0.507005 0.36386 0.130548 1.0000\n Li Li9 1.0 0.99816 0.253111 0.249596 1.0000\n Mn Mn1 1.0 0.994811 0.9951749999999999 0.004471 1.0000\n Mn Mn2 1.0 6.300000000002767e-05 0.252799 0.749105 1.0000\n Co Co1 1.0 0.9925770000000002 0.489743 0.004884 1.0000\n Co Co2 1.0 0.004851000000000008 0.7516219999999999 0.751334 1.0000\n Co Co3 1.0 0.00826999999999999 0.500728 0.4928370000000001 1.0000\n Co Co4 1.0 0.999921 0.007663 0.494567 1.0000\n Co Co5 1.0 0.999851 0.751691 0.24802000000000002 1.0000\n O O1 1.0 0.22130500000000014 0.812112 0.931387 1.0000\n O O2 1.0 0.21695300000000003 0.285915 0.9477300000000001 1.0000\n O O3 1.0 0.23020100000000002 0.076147 0.681986 1.0000\n O O4 1.0 0.23605700000000007 0.576671 0.6910230000000002 1.0000\n O O5 1.0 0.23639600000000002 0.32165400000000005 0.44103000000000003 1.0000\n O O6 1.0 0.23063000000000008 0.8077540000000002 0.4240010000000001 1.0000\n O O7 1.0 0.213217 0.573576 0.175761 1.0000\n O O8 1.0 0.218322 0.032447000000000004 0.18310000000000004 1.0000\n O O9 1.0 0.773758 0.425323 0.824612 1.0000\n O O10 1.0 0.7739259999999999 0.925409 0.820888 1.0000\n O O11 1.0 0.786003 0.6925389999999999 0.5712370000000001 1.0000\n O O12 1.0 0.763072 0.195246 0.562109 1.0000\n O O13 1.0 0.781904 0.928508 0.317647 1.0000\n O O14 1.0 0.778567 0.47968299999999997 0.306675 1.0000\n O O15 1.0 0.761169 0.169747 0.05961000000000001 1.0000\n O O16 1.0 0.779639 0.700836 0.064017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16H\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 H1\"\n_cell_length_a 5.072383\n_cell_length_b 5.895834739999999\n_cell_length_c 10.01012744\n_cell_angle_alpha 91.76363245\n_cell_angle_beta 99.42135843\n_cell_angle_gamma 105.09156994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500225 0.119682 0.876902 1.0000\n Li Li2 1.0 0.502474 0.63119 0.8711170000000001 1.0000\n Li Li3 1.0 0.500832 0.37696299999999994 0.621332 1.0000\n Li Li4 1.0 0.498929 0.872917 0.6229990000000001 1.0000\n Li Li5 1.0 0.498385 0.624291 0.37328 1.0000\n Li Li6 1.0 0.48759 0.124778 0.377052 1.0000\n Li Li7 1.0 0.504935 0.880219 0.129145 1.0000\n Li Li8 1.0 0.507005 0.36386 0.130548 1.0000\n Li Li9 1.0 0.99816 0.253111 0.249596 1.0000\n Mn Mn1 1.0 0.994811 0.9951749999999999 0.004471 1.0000\n Mn Mn2 1.0 6.300000000002767e-05 0.252799 0.749105 1.0000\n Co Co1 1.0 0.9925770000000002 0.489743 0.004884 1.0000\n Co Co2 1.0 0.004851000000000008 0.7516219999999999 0.751334 1.0000\n Co Co3 1.0 0.00826999999999999 0.500728 0.4928370000000001 1.0000\n Co Co4 1.0 0.999921 0.007663 0.494567 1.0000\n Co Co5 1.0 0.999851 0.751691 0.24802000000000002 1.0000\n O O1 1.0 0.22130500000000014 0.812112 0.931387 1.0000\n O O2 1.0 0.21695300000000003 0.285915 0.9477300000000001 1.0000\n O O3 1.0 0.23020100000000002 0.076147 0.681986 1.0000\n O O4 1.0 0.23605700000000007 0.576671 0.6910230000000002 1.0000\n O O5 1.0 0.23639600000000002 0.32165400000000005 0.44103000000000003 1.0000\n O O6 1.0 0.23063000000000008 0.8077540000000002 0.4240010000000001 1.0000\n O O7 1.0 0.213217 0.573576 0.175761 1.0000\n O O8 1.0 0.218322 0.032447000000000004 0.18310000000000004 1.0000\n O O9 1.0 0.773758 0.425323 0.824612 1.0000\n O O10 1.0 0.7739259999999999 0.925409 0.820888 1.0000\n O O11 1.0 0.786003 0.6925389999999999 0.5712370000000001 1.0000\n O O12 1.0 0.763072 0.195246 0.562109 1.0000\n O O13 1.0 0.781904 0.928508 0.317647 1.0000\n O O14 1.0 0.778567 0.47968299999999997 0.306675 1.0000\n O O15 1.0 0.761169 0.169747 0.05961000000000001 1.0000\n O O16 1.0 0.779639 0.700836 0.064017 1.0000\n H H1 1.0 0.78321003 0.19908280700000003 0.303254976 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73204c7c-f6ee-4d55-9acd-d230854312ad", "mp_id": "mp-1205001", "action_prompt": "Insert a Lv atom in the line between atoms at indices 16 and 41, and the inserted atom must be 2.40 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os8Xe4O24F40\n_chemical_formula_sum \"Os8 Xe4 O24 F40\"\n_cell_length_a 7.84387\n_cell_length_b 11.837705\n_cell_length_c 13.171691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.008466 0.570415 0.17666500000000004 1.0000\n Os Os2 1.0 0.491534 0.929585 0.676665 1.0000\n Os Os3 1.0 0.991534 0.070415 0.823335 1.0000\n Os Os4 1.0 0.508466 0.429585 0.323335 1.0000\n Os Os5 1.0 0.991534 0.429585 0.823335 1.0000\n Os Os6 1.0 0.508466 0.070415 0.323335 1.0000\n Os Os7 1.0 0.008466 0.929585 0.17666500000000004 1.0000\n Os Os8 1.0 0.491534 0.570415 0.676665 1.0000\n Xe Xe1 1.0 0.633075 0.75 0.052659 1.0000\n Xe Xe2 1.0 0.866925 0.75 0.552659 1.0000\n Xe Xe3 1.0 0.366925 0.25 0.9473410000000001 1.0000\n Xe Xe4 1.0 0.133075 0.25 0.447341 1.0000\n O O1 1.0 0.926287 0.437477 0.161067 1.0000\n O O2 1.0 0.573713 0.062523 0.661067 1.0000\n O O3 1.0 0.073713 0.9374770000000001 0.8389330000000003 1.0000\n O O4 1.0 0.426287 0.562523 0.338933 1.0000\n O O5 1.0 0.073713 0.562523 0.8389330000000003 1.0000\n O O6 1.0 0.426287 0.9374770000000001 0.338933 1.0000\n O O7 1.0 0.926287 0.062523 0.161067 1.0000\n O O8 1.0 0.573713 0.437477 0.661067 1.0000\n O O9 1.0 0.04825 0.574845 0.304447 1.0000\n O O10 1.0 0.45175 0.925155 0.8044470000000002 1.0000\n O O11 1.0 0.95175 0.074845 0.695553 1.0000\n O O12 1.0 0.54825 0.425155 0.195553 1.0000\n O O13 1.0 0.95175 0.425155 0.695553 1.0000\n O O14 1.0 0.54825 0.074845 0.195553 1.0000\n O O15 1.0 0.04825 0.925155 0.304447 1.0000\n O O16 1.0 0.45175 0.574845 0.8044470000000002 1.0000\n O O17 1.0 0.208818 0.557098 0.125347 1.0000\n O O18 1.0 0.291182 0.942902 0.625347 1.0000\n O O19 1.0 0.791182 0.05709800000000001 0.874653 1.0000\n O O20 1.0 0.7088180000000002 0.442902 0.374653 1.0000\n O O21 1.0 0.791182 0.442902 0.874653 1.0000\n O O22 1.0 0.7088180000000002 0.05709800000000001 0.374653 1.0000\n O O23 1.0 0.208818 0.942902 0.125347 1.0000\n O O24 1.0 0.291182 0.557098 0.625347 1.0000\n F F1 1.0 0.064844 0.75 0.18329 1.0000\n F F2 1.0 0.435156 0.75 0.6832900000000001 1.0000\n F F3 1.0 0.935156 0.25 0.81671 1.0000\n F F4 1.0 0.564844 0.25 0.31671 1.0000\n F F5 1.0 0.473788 0.75 0.170039 1.0000\n F F6 1.0 0.026212 0.75 0.670039 1.0000\n F F7 1.0 0.526212 0.25 0.829961 1.0000\n F F8 1.0 0.973788 0.25 0.3299610000000001 1.0000\n F F9 1.0 0.411194 0.75 0.9812820000000002 1.0000\n F F10 1.0 0.088806 0.75 0.48128200000000004 1.0000\n F F11 1.0 0.588806 0.25 0.018718 1.0000\n F F12 1.0 0.911194 0.25 0.518718 1.0000\n F F13 1.0 0.711704 0.75 0.9092250000000002 1.0000\n F F14 1.0 0.788296 0.75 0.409225 1.0000\n F F15 1.0 0.288296 0.25 0.090775 1.0000\n F F16 1.0 0.211704 0.25 0.590775 1.0000\n F F17 1.0 0.586258 0.58648 0.036836 1.0000\n F F18 1.0 0.913742 0.9135200000000001 0.536836 1.0000\n F F19 1.0 0.413742 0.08648 0.9631640000000002 1.0000\n F F20 1.0 0.086258 0.41352 0.4631640000000001 1.0000\n F F21 1.0 0.413742 0.41352 0.9631640000000002 1.0000\n F F22 1.0 0.086258 0.08648 0.4631640000000001 1.0000\n F F23 1.0 0.586258 0.9135200000000001 0.036836 1.0000\n F F24 1.0 0.913742 0.58648 0.536836 1.0000\n F F25 1.0 0.775718 0.635798 0.204759 1.0000\n F F26 1.0 0.724282 0.864202 0.704759 1.0000\n F F27 1.0 0.224282 0.135798 0.7952410000000001 1.0000\n F F28 1.0 0.275718 0.364202 0.295241 1.0000\n F F29 1.0 0.224282 0.364202 0.7952410000000001 1.0000\n F F30 1.0 0.275718 0.135798 0.295241 1.0000\n F F31 1.0 0.775718 0.864202 0.204759 1.0000\n F F32 1.0 0.724282 0.635798 0.704759 1.0000\n F F33 1.0 0.924799 0.627493 0.042643 1.0000\n F F34 1.0 0.575201 0.8725070000000001 0.542643 1.0000\n F F35 1.0 0.075201 0.127493 0.9573570000000002 1.0000\n F F36 1.0 0.424799 0.37250700000000003 0.45735700000000007 1.0000\n F F37 1.0 0.075201 0.37250700000000003 0.9573570000000002 1.0000\n F F38 1.0 0.424799 0.127493 0.45735700000000007 1.0000\n F F39 1.0 0.924799 0.8725070000000001 0.042643 1.0000\n F F40 1.0 0.575201 0.627493 0.542643 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os8Xe4O24F40Lv\n_chemical_formula_sum \"Os8 Xe4 O24 F40 Lv1\"\n_cell_length_a 7.84387\n_cell_length_b 11.837705\n_cell_length_c 13.171691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.008466 0.570415 0.17666500000000004 1.0000\n Os Os2 1.0 0.491534 0.929585 0.676665 1.0000\n Os Os3 1.0 0.991534 0.070415 0.823335 1.0000\n Os Os4 1.0 0.508466 0.429585 0.323335 1.0000\n Os Os5 1.0 0.991534 0.429585 0.823335 1.0000\n Os Os6 1.0 0.508466 0.070415 0.323335 1.0000\n Os Os7 1.0 0.008466 0.929585 0.17666500000000004 1.0000\n Os Os8 1.0 0.491534 0.570415 0.676665 1.0000\n Xe Xe1 1.0 0.633075 0.75 0.052659 1.0000\n Xe Xe2 1.0 0.866925 0.75 0.552659 1.0000\n Xe Xe3 1.0 0.366925 0.25 0.9473410000000001 1.0000\n Xe Xe4 1.0 0.133075 0.25 0.447341 1.0000\n O O1 1.0 0.926287 0.437477 0.161067 1.0000\n O O2 1.0 0.573713 0.062523 0.661067 1.0000\n O O3 1.0 0.073713 0.9374770000000001 0.8389330000000003 1.0000\n O O4 1.0 0.426287 0.562523 0.338933 1.0000\n O O5 1.0 0.073713 0.562523 0.8389330000000003 1.0000\n O O6 1.0 0.426287 0.9374770000000001 0.338933 1.0000\n O O7 1.0 0.926287 0.062523 0.161067 1.0000\n O O8 1.0 0.573713 0.437477 0.661067 1.0000\n O O9 1.0 0.04825 0.574845 0.304447 1.0000\n O O10 1.0 0.45175 0.925155 0.8044470000000002 1.0000\n O O11 1.0 0.95175 0.074845 0.695553 1.0000\n O O12 1.0 0.54825 0.425155 0.195553 1.0000\n O O13 1.0 0.95175 0.425155 0.695553 1.0000\n O O14 1.0 0.54825 0.074845 0.195553 1.0000\n O O15 1.0 0.04825 0.925155 0.304447 1.0000\n O O16 1.0 0.45175 0.574845 0.8044470000000002 1.0000\n O O17 1.0 0.208818 0.557098 0.125347 1.0000\n O O18 1.0 0.291182 0.942902 0.625347 1.0000\n O O19 1.0 0.791182 0.05709800000000001 0.874653 1.0000\n O O20 1.0 0.7088180000000002 0.442902 0.374653 1.0000\n O O21 1.0 0.791182 0.442902 0.874653 1.0000\n O O22 1.0 0.7088180000000002 0.05709800000000001 0.374653 1.0000\n O O23 1.0 0.208818 0.942902 0.125347 1.0000\n O O24 1.0 0.291182 0.557098 0.625347 1.0000\n F F1 1.0 0.064844 0.75 0.18329 1.0000\n F F2 1.0 0.435156 0.75 0.6832900000000001 1.0000\n F F3 1.0 0.935156 0.25 0.81671 1.0000\n F F4 1.0 0.564844 0.25 0.31671 1.0000\n F F5 1.0 0.473788 0.75 0.170039 1.0000\n F F6 1.0 0.026212 0.75 0.670039 1.0000\n F F7 1.0 0.526212 0.25 0.829961 1.0000\n F F8 1.0 0.973788 0.25 0.3299610000000001 1.0000\n F F9 1.0 0.411194 0.75 0.9812820000000002 1.0000\n F F10 1.0 0.088806 0.75 0.48128200000000004 1.0000\n F F11 1.0 0.588806 0.25 0.018718 1.0000\n F F12 1.0 0.911194 0.25 0.518718 1.0000\n F F13 1.0 0.711704 0.75 0.9092250000000002 1.0000\n F F14 1.0 0.788296 0.75 0.409225 1.0000\n F F15 1.0 0.288296 0.25 0.090775 1.0000\n F F16 1.0 0.211704 0.25 0.590775 1.0000\n F F17 1.0 0.586258 0.58648 0.036836 1.0000\n F F18 1.0 0.913742 0.9135200000000001 0.536836 1.0000\n F F19 1.0 0.413742 0.08648 0.9631640000000002 1.0000\n F F20 1.0 0.086258 0.41352 0.4631640000000001 1.0000\n F F21 1.0 0.413742 0.41352 0.9631640000000002 1.0000\n F F22 1.0 0.086258 0.08648 0.4631640000000001 1.0000\n F F23 1.0 0.586258 0.9135200000000001 0.036836 1.0000\n F F24 1.0 0.913742 0.58648 0.536836 1.0000\n F F25 1.0 0.775718 0.635798 0.204759 1.0000\n F F26 1.0 0.724282 0.864202 0.704759 1.0000\n F F27 1.0 0.224282 0.135798 0.7952410000000001 1.0000\n F F28 1.0 0.275718 0.364202 0.295241 1.0000\n F F29 1.0 0.224282 0.364202 0.7952410000000001 1.0000\n F F30 1.0 0.275718 0.135798 0.295241 1.0000\n F F31 1.0 0.775718 0.864202 0.204759 1.0000\n F F32 1.0 0.724282 0.635798 0.704759 1.0000\n F F33 1.0 0.924799 0.627493 0.042643 1.0000\n F F34 1.0 0.575201 0.8725070000000001 0.542643 1.0000\n F F35 1.0 0.075201 0.127493 0.9573570000000002 1.0000\n F F36 1.0 0.424799 0.37250700000000003 0.45735700000000007 1.0000\n F F37 1.0 0.075201 0.37250700000000003 0.9573570000000002 1.0000\n F F38 1.0 0.424799 0.127493 0.45735700000000007 1.0000\n F F39 1.0 0.924799 0.8725070000000001 0.042643 1.0000\n F F40 1.0 0.575201 0.627493 0.542643 1.0000\n Lv Lv1 1.0 0.03761224 0.70500552 0.7105735600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd22e00b-1b41-4e13-80b4-a6333f90fa05", "mp_id": "mp-1521867", "action_prompt": "Insert a H atom in the line between atoms at indices 9 and 1, and the inserted atom must be 2.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KBaNdWO6\n_chemical_formula_sum \"K1 Ba1 Nd1 W1 O6\"\n_cell_length_a 6.09260701\n_cell_length_b 6.09260701\n_cell_length_c 6.09260701\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.7277413 0.2722587 0.2722587 1.0000\n O O2 1.0 0.27225869999999996 0.7277413 0.7277413000000001 1.0000\n O O3 1.0 0.7277412999999999 0.27225869999999996 0.7277413000000001 1.0000\n O O4 1.0 0.2722587 0.7277413 0.2722587 1.0000\n O O5 1.0 0.7277413 0.7277413 0.2722587 1.0000\n O O6 1.0 0.27225869999999996 0.27225869999999996 0.7277413000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural KBaNdWO6H\n_chemical_formula_sum \"K1 Ba1 Nd1 W1 O6 H1\"\n_cell_length_a 6.09260701\n_cell_length_b 6.09260701\n_cell_length_c 6.09260701\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.7277413 0.2722587 0.2722587 1.0000\n O O2 1.0 0.27225869999999996 0.7277413 0.7277413000000001 1.0000\n O O3 1.0 0.7277412999999999 0.27225869999999996 0.7277413000000001 1.0000\n O O4 1.0 0.2722587 0.7277413 0.2722587 1.0000\n O O5 1.0 0.7277413 0.7277413 0.2722587 1.0000\n O O6 1.0 0.27225869999999996 0.27225869999999996 0.7277413000000001 1.0000\n H H1 1.0 0.25260426789999985 0.25260426789999996 0.3058957321000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f05e04d6-dca6-404b-8d63-add0cdc56af7", "mp_id": "mp-1041713", "action_prompt": "Insert a V atom in the line between atoms at indices 7 and 4, and the inserted atom must be 2.14 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural AlCrW2O8\n_chemical_formula_sum \"Al1 Cr1 W2 O8\"\n_cell_length_a 5.02399\n_cell_length_b 5.79633251\n_cell_length_c 6.65503974\n_cell_angle_alpha 65.45539295\n_cell_angle_beta 80.58051975\n_cell_angle_gamma 71.44120456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.457106 0.47942 0.419673 1.0000\n Cr Cr1 1.0 0.972447000000001 0.13271099999999997 0.772541 1.0000\n W W1 1.0 0.704834 0.7851289999999999 0.606715 1.0000\n W W2 1.0 0.24481799999999995 0.48846900000000004 0.923684 1.0000\n O O1 1.0 0.6348130000000001 0.7267659999999999 0.367212 1.0000\n O O2 1.0 0.716158 0.158455 0.521181 1.0000\n O O3 1.0 0.6306359999999998 0.4137449999999999 0.803644 1.0000\n O O4 1.0 0.869501 0.7139809999999999 0.896734 1.0000\n O O5 1.0 0.17481399999999997 0.174841 0.002543 1.0000\n O O6 1.0 0.323413 0.481295 0.188036 1.0000\n O O7 1.0 0.32323299999999994 0.867848 0.730013 1.0000\n O O8 1.0 0.148321 0.559744 0.589525 1.0000\n", "output": "data_image0\n_chemical_formula_structural AlCrW2O8V\n_chemical_formula_sum \"Al1 Cr1 W2 O8 V1\"\n_cell_length_a 5.02399\n_cell_length_b 5.79633251\n_cell_length_c 6.65503974\n_cell_angle_alpha 65.45539295\n_cell_angle_beta 80.58051975\n_cell_angle_gamma 71.44120456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.457106 0.47942 0.419673 1.0000\n Cr Cr1 1.0 0.972447000000001 0.13271099999999997 0.772541 1.0000\n W W1 1.0 0.704834 0.7851289999999999 0.606715 1.0000\n W W2 1.0 0.24481799999999995 0.48846900000000004 0.923684 1.0000\n O O1 1.0 0.6348130000000001 0.7267659999999999 0.367212 1.0000\n O O2 1.0 0.716158 0.158455 0.521181 1.0000\n O O3 1.0 0.6306359999999998 0.4137449999999999 0.803644 1.0000\n O O4 1.0 0.869501 0.7139809999999999 0.896734 1.0000\n O O5 1.0 0.17481399999999997 0.174841 0.002543 1.0000\n O O6 1.0 0.323413 0.481295 0.188036 1.0000\n O O7 1.0 0.32323299999999994 0.867848 0.730013 1.0000\n O O8 1.0 0.148321 0.559744 0.589525 1.0000\n V V1 1.0 0.7392491600000001 0.7210766749999998 0.60284929 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75d11d88-3940-4284-8dd3-26a1cf3deeda", "mp_id": "mp-1191389", "action_prompt": "Insert a Nh atom in the line between atoms at indices 12 and 8, and the inserted atom must be 4.50 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4V4O16\n_chemical_formula_sum \"Pr4 V4 O16\"\n_cell_length_a 6.66898717\n_cell_length_b 6.9885765200000005\n_cell_length_c 7.220464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.19302093999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.39999036000000004 0.22222824000000002 0.65455875 1.0000\n Pr Pr2 1.0 0.8999903599999995 0.72222824 0.8454412499999999 1.0000\n Pr Pr3 1.0 0.6000096399999999 0.7777717600000001 0.34544125 1.0000\n Pr Pr4 1.0 0.10000964 0.27777176 0.15455875 1.0000\n V V1 1.0 0.8854229199999997 0.19956525 0.6645516 1.0000\n V V2 1.0 0.3854229199999999 0.69956525 0.8354483999999998 1.0000\n V V3 1.0 0.11457708 0.80043475 0.3354484 1.0000\n V V4 1.0 0.6145770799999999 0.30043475 0.1645516 1.0000\n O O1 1.0 0.07633973999999998 0.25224197 0.49625177 1.0000\n O O2 1.0 0.57633974 0.75224197 0.00374823 1.0000\n O O3 1.0 0.9236602599999998 0.74775803 0.50374823 1.0000\n O O4 1.0 0.42366025999999996 0.24775803000000005 0.9962517699999999 1.0000\n O O5 1.0 0.9998072899999999 0.11185226 0.84704255 1.0000\n O O6 1.0 0.49980729 0.6118522600000003 0.65295745 1.0000\n O O7 1.0 0.00019271000000009713 0.8881477400000003 0.15295745 1.0000\n O O8 1.0 0.50019271 0.38814774 0.34704255 1.0000\n O O9 1.0 0.67062211 0.01774015 0.60453435 1.0000\n O O10 1.0 0.17062211 0.51774015 0.8954656499999997 1.0000\n O O11 1.0 0.32937789 0.98225985 0.39546565 1.0000\n O O12 1.0 0.8293778899999998 0.48225985 0.10453435 1.0000\n O O13 1.0 0.77184092 0.38530258 0.71951579 1.0000\n O O14 1.0 0.27184092 0.8853025800000001 0.78048421 1.0000\n O O15 1.0 0.22815908 0.61469742 0.28048421 1.0000\n O O16 1.0 0.72815908 0.11469742 0.21951579 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4V4O16Nh\n_chemical_formula_sum \"Pr4 V4 O16 Nh1\"\n_cell_length_a 6.66898717\n_cell_length_b 6.9885765200000005\n_cell_length_c 7.220464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.19302093999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.39999036000000004 0.22222824000000002 0.65455875 1.0000\n Pr Pr2 1.0 0.8999903599999995 0.72222824 0.8454412499999999 1.0000\n Pr Pr3 1.0 0.6000096399999999 0.7777717600000001 0.34544125 1.0000\n Pr Pr4 1.0 0.10000964 0.27777176 0.15455875 1.0000\n V V1 1.0 0.8854229199999997 0.19956525 0.6645516 1.0000\n V V2 1.0 0.3854229199999999 0.69956525 0.8354483999999998 1.0000\n V V3 1.0 0.11457708 0.80043475 0.3354484 1.0000\n V V4 1.0 0.6145770799999999 0.30043475 0.1645516 1.0000\n O O1 1.0 0.07633973999999998 0.25224197 0.49625177 1.0000\n O O2 1.0 0.57633974 0.75224197 0.00374823 1.0000\n O O3 1.0 0.9236602599999998 0.74775803 0.50374823 1.0000\n O O4 1.0 0.42366025999999996 0.24775803000000005 0.9962517699999999 1.0000\n O O5 1.0 0.9998072899999999 0.11185226 0.84704255 1.0000\n O O6 1.0 0.49980729 0.6118522600000003 0.65295745 1.0000\n O O7 1.0 0.00019271000000009713 0.8881477400000003 0.15295745 1.0000\n O O8 1.0 0.50019271 0.38814774 0.34704255 1.0000\n O O9 1.0 0.67062211 0.01774015 0.60453435 1.0000\n O O10 1.0 0.17062211 0.51774015 0.8954656499999997 1.0000\n O O11 1.0 0.32937789 0.98225985 0.39546565 1.0000\n O O12 1.0 0.8293778899999998 0.48225985 0.10453435 1.0000\n O O13 1.0 0.77184092 0.38530258 0.71951579 1.0000\n O O14 1.0 0.27184092 0.8853025800000001 0.78048421 1.0000\n O O15 1.0 0.22815908 0.61469742 0.28048421 1.0000\n O O16 1.0 0.72815908 0.11469742 0.21951579 1.0000\n Nh Nh1 1.0 0.40324725269999984 0.20254401266 0.6204317061199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f350700a-5faf-44ca-85b9-1b586a94f960", "mp_id": "mp-766954", "action_prompt": "Insert a Ir atom in the line between atoms at indices 22 and 8, and the inserted atom must be 2.15 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4F20\n_chemical_formula_sum \"Li4 V4 F20\"\n_cell_length_a 6.768927\n_cell_length_b 7.313568\n_cell_length_c 7.63146704\n_cell_angle_alpha 89.12887012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25859800000000005 0.748803 0.9629109999999996 1.0000\n Li Li2 1.0 0.241402 0.748803 0.462911 1.0000\n Li Li3 1.0 0.7585980000000003 0.251197 0.537089 1.0000\n Li Li4 1.0 0.741402 0.251197 0.037089 1.0000\n V V1 1.0 0.7644950000000003 0.745301 0.6094419999999997 1.0000\n V V2 1.0 0.735505 0.745301 0.10944199999999996 1.0000\n V V3 1.0 0.264495 0.254699 0.8905579999999996 1.0000\n V V4 1.0 0.23550500000000008 0.254699 0.39055799999999985 1.0000\n F F1 1.0 0.24872600000000009 0.004928000000000006 0.8954599999999997 1.0000\n F F2 1.0 0.251274 0.004928000000000001 0.3954599999999999 1.0000\n F F3 1.0 0.682807 0.7480129999999999 0.8574 1.0000\n F F4 1.0 0.8171930000000003 0.7480129999999999 0.3574 1.0000\n F F5 1.0 0.036934 0.7600029999999999 0.6476239999999996 1.0000\n F F6 1.0 0.4630660000000001 0.7600029999999999 0.14762399999999992 1.0000\n F F7 1.0 0.49760900000000013 0.72718 0.556704 1.0000\n F F8 1.0 0.002391000000000001 0.72718 0.05670399999999998 1.0000\n F F9 1.0 0.294368 0.503333 0.8759609999999997 1.0000\n F F10 1.0 0.2056320000000001 0.503333 0.3759609999999998 1.0000\n F F11 1.0 0.7943680000000003 0.4966669999999999 0.6240389999999999 1.0000\n F F12 1.0 0.705632 0.4966669999999999 0.12403899999999995 1.0000\n F F13 1.0 0.997609 0.27282 0.9432959999999997 1.0000\n F F14 1.0 0.502391 0.27281999999999995 0.44329599999999986 1.0000\n F F15 1.0 0.536934 0.23999699999999996 0.8523759999999997 1.0000\n F F16 1.0 0.963066 0.2399969999999999 0.3523759999999999 1.0000\n F F17 1.0 0.18280700000000005 0.251987 0.6426 1.0000\n F F18 1.0 0.3171930000000001 0.251987 0.1426 1.0000\n F F19 1.0 0.748726 0.995072 0.6045399999999996 1.0000\n F F20 1.0 0.7512740000000001 0.995072 0.10453999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4F20Ir\n_chemical_formula_sum \"Li4 V4 F20 Ir1\"\n_cell_length_a 6.768927\n_cell_length_b 7.313568\n_cell_length_c 7.63146704\n_cell_angle_alpha 89.12887012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25859800000000005 0.748803 0.9629109999999996 1.0000\n Li Li2 1.0 0.241402 0.748803 0.462911 1.0000\n Li Li3 1.0 0.7585980000000003 0.251197 0.537089 1.0000\n Li Li4 1.0 0.741402 0.251197 0.037089 1.0000\n V V1 1.0 0.7644950000000003 0.745301 0.6094419999999997 1.0000\n V V2 1.0 0.735505 0.745301 0.10944199999999996 1.0000\n V V3 1.0 0.264495 0.254699 0.8905579999999996 1.0000\n V V4 1.0 0.23550500000000008 0.254699 0.39055799999999985 1.0000\n F F1 1.0 0.24872600000000009 0.004928000000000006 0.8954599999999997 1.0000\n F F2 1.0 0.251274 0.004928000000000001 0.3954599999999999 1.0000\n F F3 1.0 0.682807 0.7480129999999999 0.8574 1.0000\n F F4 1.0 0.8171930000000003 0.7480129999999999 0.3574 1.0000\n F F5 1.0 0.036934 0.7600029999999999 0.6476239999999996 1.0000\n F F6 1.0 0.4630660000000001 0.7600029999999999 0.14762399999999992 1.0000\n F F7 1.0 0.49760900000000013 0.72718 0.556704 1.0000\n F F8 1.0 0.002391000000000001 0.72718 0.05670399999999998 1.0000\n F F9 1.0 0.294368 0.503333 0.8759609999999997 1.0000\n F F10 1.0 0.2056320000000001 0.503333 0.3759609999999998 1.0000\n F F11 1.0 0.7943680000000003 0.4966669999999999 0.6240389999999999 1.0000\n F F12 1.0 0.705632 0.4966669999999999 0.12403899999999995 1.0000\n F F13 1.0 0.997609 0.27282 0.9432959999999997 1.0000\n F F14 1.0 0.502391 0.27281999999999995 0.44329599999999986 1.0000\n F F15 1.0 0.536934 0.23999699999999996 0.8523759999999997 1.0000\n F F16 1.0 0.963066 0.2399969999999999 0.3523759999999999 1.0000\n F F17 1.0 0.18280700000000005 0.251987 0.6426 1.0000\n F F18 1.0 0.3171930000000001 0.251987 0.1426 1.0000\n F F19 1.0 0.748726 0.995072 0.6045399999999996 1.0000\n F F20 1.0 0.7512740000000001 0.995072 0.10453999999999995 1.0000\n Ir Ir1 1.0 0.29973881600000013 0.046535213000000034 0.8878341319999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c7a3e55c-ae9a-42d0-8670-f33e4a796102", "mp_id": "mp-1191029", "action_prompt": "Insert a Bi atom in the line between atoms at indices 7 and 20, and the inserted atom must be 0.56 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4C4O16\n_chemical_formula_sum \"Pr4 C4 O16\"\n_cell_length_a 5.00660164\n_cell_length_b 7.44045528\n_cell_length_c 8.17906329\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.3592184 0.32900252 1.0000\n Pr Pr2 1.0 0.25 0.8592184 0.17099747999999998 1.0000\n Pr Pr3 1.0 0.75 0.6407816 0.67099748 1.0000\n Pr Pr4 1.0 0.75 0.1407816 0.82900252 1.0000\n C C1 1.0 0.25 0.3045780699999999 0.68679206 1.0000\n C C2 1.0 0.25 0.8045780699999997 0.81320794 1.0000\n C C3 1.0 0.75 0.69542193 0.31320794 1.0000\n C C4 1.0 0.75 0.19542193 0.18679206 1.0000\n O O1 1.0 0.25 0.044835149999999976 0.41526449 1.0000\n O O2 1.0 0.25 0.5448351499999997 0.08473551 1.0000\n O O3 1.0 0.75 0.95516485 0.58473551 1.0000\n O O4 1.0 0.75 0.45516484999999995 0.91526449 1.0000\n O O5 1.0 0.75 0.29808732 0.3117125 1.0000\n O O6 1.0 0.75 0.79808732 0.1882875 1.0000\n O O7 1.0 0.25 0.70191268 0.6882874999999997 1.0000\n O O8 1.0 0.25 0.20191267999999993 0.8117125 1.0000\n O O9 1.0 0.9732576499999999 0.6474763299999999 0.37954481 1.0000\n O O10 1.0 0.52674235 0.14747633 0.12045519 1.0000\n O O11 1.0 0.47325765 0.35252367 0.62045519 1.0000\n O O12 1.0 0.02674235 0.85252367 0.87954481 1.0000\n O O13 1.0 0.02674235 0.35252367 0.62045519 1.0000\n O O14 1.0 0.47325765 0.85252367 0.87954481 1.0000\n O O15 1.0 0.52674235 0.6474763299999999 0.37954481 1.0000\n O O16 1.0 0.9732576499999999 0.14747633 0.12045519 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4C4O16Bi\n_chemical_formula_sum \"Pr4 C4 O16 Bi1\"\n_cell_length_a 5.00660164\n_cell_length_b 7.44045528\n_cell_length_c 8.17906329\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.3592184 0.32900252 1.0000\n Pr Pr2 1.0 0.25 0.8592184 0.17099747999999998 1.0000\n Pr Pr3 1.0 0.75 0.6407816 0.67099748 1.0000\n Pr Pr4 1.0 0.75 0.1407816 0.82900252 1.0000\n C C1 1.0 0.25 0.3045780699999999 0.68679206 1.0000\n C C2 1.0 0.25 0.8045780699999997 0.81320794 1.0000\n C C3 1.0 0.75 0.69542193 0.31320794 1.0000\n C C4 1.0 0.75 0.19542193 0.18679206 1.0000\n O O1 1.0 0.25 0.044835149999999976 0.41526449 1.0000\n O O2 1.0 0.25 0.5448351499999997 0.08473551 1.0000\n O O3 1.0 0.75 0.95516485 0.58473551 1.0000\n O O4 1.0 0.75 0.45516484999999995 0.91526449 1.0000\n O O5 1.0 0.75 0.29808732 0.3117125 1.0000\n O O6 1.0 0.75 0.79808732 0.1882875 1.0000\n O O7 1.0 0.25 0.70191268 0.6882874999999997 1.0000\n O O8 1.0 0.25 0.20191267999999993 0.8117125 1.0000\n O O9 1.0 0.9732576499999999 0.6474763299999999 0.37954481 1.0000\n O O10 1.0 0.52674235 0.14747633 0.12045519 1.0000\n O O11 1.0 0.47325765 0.35252367 0.62045519 1.0000\n O O12 1.0 0.02674235 0.85252367 0.87954481 1.0000\n O O13 1.0 0.02674235 0.35252367 0.62045519 1.0000\n O O14 1.0 0.47325765 0.85252367 0.87954481 1.0000\n O O15 1.0 0.52674235 0.6474763299999999 0.37954481 1.0000\n O O16 1.0 0.9732576499999999 0.14747633 0.12045519 1.0000\n Bi Bi1 1.0 0.6718881738 0.21238891792 0.23362767804 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05782cde-dd3e-4529-8efb-ff18786a764f", "mp_id": "mp-699405", "action_prompt": "Insert a Fm atom in the line between atoms at indices 56 and 37, and the inserted atom must be 2.37 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Mg5Al2Si11O36\n_chemical_formula_sum \"Ca6 Mg5 Al2 Si11 O36\"\n_cell_length_a 6.650531\n_cell_length_b 6.654762510000001\n_cell_length_c 15.97132531\n_cell_angle_alpha 78.01366495\n_cell_angle_beta 78.21072673\n_cell_angle_gamma 84.42866036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.699992 0.30156200000000005 0.918646 1.0000\n Ca Ca2 1.0 0.29587999999999975 0.6977009999999999 0.7505160000000003 1.0000\n Ca Ca3 1.0 0.6974190000000001 0.300772 0.583267 1.0000\n Ca Ca4 1.0 0.3019610000000001 0.7022709999999998 0.415136 1.0000\n Ca Ca5 1.0 0.699219 0.3041539999999999 0.250349 1.0000\n Ca Ca6 1.0 0.299572 0.6935469999999998 0.085202 1.0000\n Mg Mg1 1.0 0.09253399999999988 0.905144 0.9165430000000003 1.0000\n Mg Mg2 1.0 0.9055039999999999 0.093101 0.750005 1.0000\n Mg Mg3 1.0 0.0908129999999999 0.9082299999999996 0.5831440000000003 1.0000\n Mg Mg4 1.0 0.907457 0.09102699999999986 0.41669900000000015 1.0000\n Mg Mg5 1.0 0.09097600000000003 0.908021 0.24824 1.0000\n Al Al1 1.0 0.913499 0.09175999999999998 0.082496 1.0000\n Al Al2 1.0 0.388716 0.187278 0.091598 1.0000\n Si Si1 1.0 0.6202329999999999 0.8080299999999998 0.9105030000000003 1.0000\n Si Si2 1.0 0.19693099999999988 0.3801979999999999 0.9253320000000004 1.0000\n Si Si3 1.0 0.805663 0.620168 0.744337 1.0000\n Si Si4 1.0 0.3766880000000001 0.19321799999999995 0.755976 1.0000\n Si Si5 1.0 0.6186350000000002 0.8073049999999998 0.577699 1.0000\n Si Si6 1.0 0.191533 0.3806769999999999 0.589059 1.0000\n Si Si7 1.0 0.8070979999999998 0.6217929999999999 0.4104280000000002 1.0000\n Si Si8 1.0 0.37876 0.1943409999999999 0.423616 1.0000\n Si Si9 1.0 0.6236159999999998 0.8083539999999997 0.24055900000000008 1.0000\n Si Si10 1.0 0.19352600000000006 0.3796439999999999 0.257459 1.0000\n Si Si11 1.0 0.8105300000000001 0.615755 0.075869 1.0000\n O O1 1.0 0.6709949999999999 0.63132 0.9988500000000003 1.0000\n O O2 1.0 0.3861909999999998 0.8860889999999997 0.9423950000000003 1.0000\n O O3 1.0 0.7962689999999999 0.9731959999999995 0.880601 1.0000\n O O4 1.0 0.031183999999999858 0.1974149999999999 0.9604060000000003 1.0000\n O O5 1.0 0.10232899999999984 0.609277 0.8933820000000003 1.0000\n O O6 1.0 0.6297379999999999 0.6697299999999999 0.832409 1.0000\n O O7 1.0 0.3615259999999998 0.3331099999999999 0.8335680000000003 1.0000\n O O8 1.0 0.8870669999999999 0.386779 0.775441 1.0000\n O O9 1.0 0.9704819999999995 0.7970839999999999 0.713497 1.0000\n O O10 1.0 0.20169100000000004 0.02670600000000001 0.786476 1.0000\n O O11 1.0 0.6109419999999998 0.11451499999999985 0.7254230000000004 1.0000\n O O12 1.0 0.6666349999999999 0.6300099999999997 0.666142 1.0000\n O O13 1.0 0.32888900000000004 0.370735 0.667582 1.0000\n O O14 1.0 0.38481200000000004 0.886699 0.608567 1.0000\n O O15 1.0 0.7945559999999999 0.9727989999999995 0.5473520000000003 1.0000\n O O16 1.0 0.026064999999999918 0.20452899999999988 0.6190100000000002 1.0000\n O O17 1.0 0.11219699999999991 0.6141279999999997 0.5569260000000003 1.0000\n O O18 1.0 0.630471 0.6696079999999999 0.498979 1.0000\n O O19 1.0 0.37180700000000017 0.330155 0.502283 1.0000\n O O20 1.0 0.881459 0.38625399999999993 0.4407650000000002 1.0000\n O O21 1.0 0.9734779999999998 0.7968529999999999 0.3802600000000001 1.0000\n O O22 1.0 0.2035659999999999 0.027760999999999886 0.4528920000000002 1.0000\n O O23 1.0 0.6112859999999999 0.11230199999999985 0.39047200000000015 1.0000\n O O24 1.0 0.667834 0.640327 0.33151 1.0000\n O O25 1.0 0.32522999999999996 0.3767629999999999 0.33838500000000016 1.0000\n O O26 1.0 0.388214 0.8860179999999998 0.26814 1.0000\n O O27 1.0 0.799161 0.9776939999999996 0.2067720000000001 1.0000\n O O28 1.0 0.02895799999999995 0.20040999999999992 0.2871030000000001 1.0000\n O O29 1.0 0.099391 0.609979 0.2270330000000001 1.0000\n O O30 1.0 0.640907 0.6595859999999999 0.165838 1.0000\n O O31 1.0 0.37643399999999994 0.336658 0.17405300000000007 1.0000\n O O32 1.0 0.891198 0.377792 0.10413600000000005 1.0000\n O O33 1.0 0.970164 0.799703 0.048879 1.0000\n O O34 1.0 0.17815 0.028299999999999992 0.116527 1.0000\n O O35 1.0 0.648068 0.109269 0.059231000000000006 1.0000\n O O36 1.0 0.34589900000000007 0.37639499999999987 0.996036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Mg5Al2Si11O36Fm\n_chemical_formula_sum \"Ca6 Mg5 Al2 Si11 O36 Fm1\"\n_cell_length_a 6.650531\n_cell_length_b 6.654762510000001\n_cell_length_c 15.97132531\n_cell_angle_alpha 78.01366495\n_cell_angle_beta 78.21072673\n_cell_angle_gamma 84.42866036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.699992 0.30156200000000005 0.918646 1.0000\n Ca Ca2 1.0 0.29587999999999975 0.6977009999999999 0.7505160000000003 1.0000\n Ca Ca3 1.0 0.6974190000000001 0.300772 0.583267 1.0000\n Ca Ca4 1.0 0.3019610000000001 0.7022709999999998 0.415136 1.0000\n Ca Ca5 1.0 0.699219 0.3041539999999999 0.250349 1.0000\n Ca Ca6 1.0 0.299572 0.6935469999999998 0.085202 1.0000\n Mg Mg1 1.0 0.09253399999999988 0.905144 0.9165430000000003 1.0000\n Mg Mg2 1.0 0.9055039999999999 0.093101 0.750005 1.0000\n Mg Mg3 1.0 0.0908129999999999 0.9082299999999996 0.5831440000000003 1.0000\n Mg Mg4 1.0 0.907457 0.09102699999999986 0.41669900000000015 1.0000\n Mg Mg5 1.0 0.09097600000000003 0.908021 0.24824 1.0000\n Al Al1 1.0 0.913499 0.09175999999999998 0.082496 1.0000\n Al Al2 1.0 0.388716 0.187278 0.091598 1.0000\n Si Si1 1.0 0.6202329999999999 0.8080299999999998 0.9105030000000003 1.0000\n Si Si2 1.0 0.19693099999999988 0.3801979999999999 0.9253320000000004 1.0000\n Si Si3 1.0 0.805663 0.620168 0.744337 1.0000\n Si Si4 1.0 0.3766880000000001 0.19321799999999995 0.755976 1.0000\n Si Si5 1.0 0.6186350000000002 0.8073049999999998 0.577699 1.0000\n Si Si6 1.0 0.191533 0.3806769999999999 0.589059 1.0000\n Si Si7 1.0 0.8070979999999998 0.6217929999999999 0.4104280000000002 1.0000\n Si Si8 1.0 0.37876 0.1943409999999999 0.423616 1.0000\n Si Si9 1.0 0.6236159999999998 0.8083539999999997 0.24055900000000008 1.0000\n Si Si10 1.0 0.19352600000000006 0.3796439999999999 0.257459 1.0000\n Si Si11 1.0 0.8105300000000001 0.615755 0.075869 1.0000\n O O1 1.0 0.6709949999999999 0.63132 0.9988500000000003 1.0000\n O O2 1.0 0.3861909999999998 0.8860889999999997 0.9423950000000003 1.0000\n O O3 1.0 0.7962689999999999 0.9731959999999995 0.880601 1.0000\n O O4 1.0 0.031183999999999858 0.1974149999999999 0.9604060000000003 1.0000\n O O5 1.0 0.10232899999999984 0.609277 0.8933820000000003 1.0000\n O O6 1.0 0.6297379999999999 0.6697299999999999 0.832409 1.0000\n O O7 1.0 0.3615259999999998 0.3331099999999999 0.8335680000000003 1.0000\n O O8 1.0 0.8870669999999999 0.386779 0.775441 1.0000\n O O9 1.0 0.9704819999999995 0.7970839999999999 0.713497 1.0000\n O O10 1.0 0.20169100000000004 0.02670600000000001 0.786476 1.0000\n O O11 1.0 0.6109419999999998 0.11451499999999985 0.7254230000000004 1.0000\n O O12 1.0 0.6666349999999999 0.6300099999999997 0.666142 1.0000\n O O13 1.0 0.32888900000000004 0.370735 0.667582 1.0000\n O O14 1.0 0.38481200000000004 0.886699 0.608567 1.0000\n O O15 1.0 0.7945559999999999 0.9727989999999995 0.5473520000000003 1.0000\n O O16 1.0 0.026064999999999918 0.20452899999999988 0.6190100000000002 1.0000\n O O17 1.0 0.11219699999999991 0.6141279999999997 0.5569260000000003 1.0000\n O O18 1.0 0.630471 0.6696079999999999 0.498979 1.0000\n O O19 1.0 0.37180700000000017 0.330155 0.502283 1.0000\n O O20 1.0 0.881459 0.38625399999999993 0.4407650000000002 1.0000\n O O21 1.0 0.9734779999999998 0.7968529999999999 0.3802600000000001 1.0000\n O O22 1.0 0.2035659999999999 0.027760999999999886 0.4528920000000002 1.0000\n O O23 1.0 0.6112859999999999 0.11230199999999985 0.39047200000000015 1.0000\n O O24 1.0 0.667834 0.640327 0.33151 1.0000\n O O25 1.0 0.32522999999999996 0.3767629999999999 0.33838500000000016 1.0000\n O O26 1.0 0.388214 0.8860179999999998 0.26814 1.0000\n O O27 1.0 0.799161 0.9776939999999996 0.2067720000000001 1.0000\n O O28 1.0 0.02895799999999995 0.20040999999999992 0.2871030000000001 1.0000\n O O29 1.0 0.099391 0.609979 0.2270330000000001 1.0000\n O O30 1.0 0.640907 0.6595859999999999 0.165838 1.0000\n O O31 1.0 0.37643399999999994 0.336658 0.17405300000000007 1.0000\n O O32 1.0 0.891198 0.377792 0.10413600000000005 1.0000\n O O33 1.0 0.970164 0.799703 0.048879 1.0000\n O O34 1.0 0.17815 0.028299999999999992 0.116527 1.0000\n O O35 1.0 0.648068 0.109269 0.059231000000000006 1.0000\n O O36 1.0 0.34589900000000007 0.37639499999999987 0.996036 1.0000\n Fm Fm1 1.0 0.81797248 0.82232196 0.19439788000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12b3c5a1-a97f-47fb-8446-cf1592f955a9", "mp_id": "mp-1079659", "action_prompt": "Insert a F atom in the line between atoms at indices 5 and 7, and the inserted atom must be 1.26 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2B4Mo4\n_chemical_formula_sum \"Ta2 B4 Mo4\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2B4Mo4F\n_chemical_formula_sum \"Ta2 B4 Mo4 F1\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n F F1 1.0 0.37334296800000005 0.302138106 0.1345 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0ed4033-7458-492e-af45-9f5a6f0a6277", "mp_id": "mp-1193985", "action_prompt": "Insert a Cr atom in the line between atoms at indices 19 and 9, and the inserted atom must be 2.39 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Co21B6\n_chemical_formula_sum \"Ta2 Co21 B6\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Co21B6Cr\n_chemical_formula_sum \"Ta2 Co21 B6 Cr1\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n Cr Cr1 1.0 0.49514563400000006 0.11769704599999999 0.117697046 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9003f1ae-d64f-458a-a62a-bd4a4fe1ea89", "mp_id": "mp-1043418", "action_prompt": "Insert a Zn atom in the line between atoms at indices 16 and 13, and the inserted atom must be 1.19 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co8O12\n_chemical_formula_sum \"Co8 O12\"\n_cell_length_a 5.15061024\n_cell_length_b 5.150610239999999\n_cell_length_c 15.216366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.9219317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.638036 0.361964 0.047559 1.0000\n Co Co2 1.0 0.361964 0.638036 0.952441 1.0000\n Co Co3 1.0 0.638036 0.361964 0.4524409999999998 1.0000\n Co Co4 1.0 0.361964 0.638036 0.5475589999999998 1.0000\n Co Co5 1.0 0.09171599999999984 0.9082839999999998 0.6400459999999997 1.0000\n Co Co6 1.0 0.908284 0.09171599999999998 0.35995399999999983 1.0000\n Co Co7 1.0 0.908284 0.09171599999999998 0.140046 1.0000\n Co Co8 1.0 0.09171599999999984 0.9082839999999998 0.859954 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.464433 0.535567 0.8528189999999997 1.0000\n O O4 1.0 0.535567 0.4644329999999999 0.147181 1.0000\n O O5 1.0 0.535567 0.4644329999999999 0.3528189999999998 1.0000\n O O6 1.0 0.464433 0.535567 0.647181 1.0000\n O O7 1.0 0.719543 0.280457 0.926775 1.0000\n O O8 1.0 0.28045699999999996 0.7195429999999999 0.07322499999999996 1.0000\n O O9 1.0 0.28045699999999996 0.7195429999999999 0.426775 1.0000\n O O10 1.0 0.719543 0.280457 0.5732249999999997 1.0000\n O O11 1.0 0.1600029999999998 0.8399969999999998 0.7499999999999997 1.0000\n O O12 1.0 0.8399969999999999 0.160003 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co8O12Zn\n_chemical_formula_sum \"Co8 O12 Zn1\"\n_cell_length_a 5.15061024\n_cell_length_b 5.150610239999999\n_cell_length_c 15.216366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.9219317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.638036 0.361964 0.047559 1.0000\n Co Co2 1.0 0.361964 0.638036 0.952441 1.0000\n Co Co3 1.0 0.638036 0.361964 0.4524409999999998 1.0000\n Co Co4 1.0 0.361964 0.638036 0.5475589999999998 1.0000\n Co Co5 1.0 0.09171599999999984 0.9082839999999998 0.6400459999999997 1.0000\n Co Co6 1.0 0.908284 0.09171599999999998 0.35995399999999983 1.0000\n Co Co7 1.0 0.908284 0.09171599999999998 0.140046 1.0000\n Co Co8 1.0 0.09171599999999984 0.9082839999999998 0.859954 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.464433 0.535567 0.8528189999999997 1.0000\n O O4 1.0 0.535567 0.4644329999999999 0.147181 1.0000\n O O5 1.0 0.535567 0.4644329999999999 0.3528189999999998 1.0000\n O O6 1.0 0.464433 0.535567 0.647181 1.0000\n O O7 1.0 0.719543 0.280457 0.926775 1.0000\n O O8 1.0 0.28045699999999996 0.7195429999999999 0.07322499999999996 1.0000\n O O9 1.0 0.28045699999999996 0.7195429999999999 0.426775 1.0000\n O O10 1.0 0.719543 0.280457 0.5732249999999997 1.0000\n O O11 1.0 0.1600029999999998 0.8399969999999998 0.7499999999999997 1.0000\n O O12 1.0 0.8399969999999999 0.160003 0.24999999999999992 1.0000\n Zn Zn1 1.0 0.33785751199999997 0.662142488 0.49554167199999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b0513f6-d236-412a-ba98-415332618c77", "mp_id": "mp-1095216", "action_prompt": "Insert a Rn atom in the line between atoms at indices 7 and 8, and the inserted atom must be 3.37 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2As2O8\n_chemical_formula_sum \"Nd2 As2 O8\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2As2O8Rn\n_chemical_formula_sum \"Nd2 As2 O8 Rn1\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n Rn Rn1 1.0 0.49861596461999974 0.31992088397999996 0.4879548023599997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3faa555-1764-464b-a97d-2f9cf23e9d7c", "mp_id": "mp-1046171", "action_prompt": "Insert a Ca atom in the line between atoms at indices 9 and 38, and the inserted atom must be 4.72 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Ta8Cr4O32\n_chemical_formula_sum \"Ca8 Ta8 Cr4 O32\"\n_cell_length_a 5.4333689\n_cell_length_b 10.393578229999997\n_cell_length_c 13.114036659999998\n_cell_angle_alpha 112.36772498\n_cell_angle_beta 88.06335802\n_cell_angle_gamma 92.69853704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7551999999999995 0.583901 0.563494 1.0000\n Ca Ca2 1.0 0.755163 0.583866 0.06351100000000001 1.0000\n Ca Ca3 1.0 0.24796 0.417126 0.4358700000000001 1.0000\n Ca Ca4 1.0 0.2479769999999998 0.41705500000000006 0.935857 1.0000\n Ca Ca5 1.0 0.745906 0.423024 0.272096 1.0000\n Ca Ca6 1.0 0.745912 0.422967 0.772058 1.0000\n Ca Ca7 1.0 0.257151 0.578066 0.72756 1.0000\n Ca Ca8 1.0 0.257166 0.578114 0.227619 1.0000\n Ta Ta1 1.0 0.7504 0.23122600000000004 0.47719100000000003 1.0000\n Ta Ta2 1.0 0.7504299999999996 0.231228 0.97723 1.0000\n Ta Ta3 1.0 0.253571 0.769797 0.522671 1.0000\n Ta Ta4 1.0 0.253347 0.769697 0.022595 1.0000\n Ta Ta5 1.0 0.761759 0.770097 0.87959 1.0000\n Ta Ta6 1.0 0.761761 0.770123 0.379577 1.0000\n Ta Ta7 1.0 0.24194599999999997 0.230573 0.119922 1.0000\n Ta Ta8 1.0 0.24203199999999997 0.2306 0.61987 1.0000\n Cr Cr1 1.0 0.745492 0.004688999999999991 0.177872 1.0000\n Cr Cr2 1.0 0.260399 0.995502 0.822322 1.0000\n Cr Cr3 1.0 0.746025 0.0046559999999999995 0.677776 1.0000\n Cr Cr4 1.0 0.259878 0.995672 0.32183 1.0000\n O O1 1.0 0.08728099999999997 0.14778800000000003 0.46107100000000006 1.0000\n O O2 1.0 0.08732800000000002 0.1477830000000001 0.961164 1.0000\n O O3 1.0 0.916704 0.8529209999999999 0.538502 1.0000\n O O4 1.0 0.9165279999999999 0.852929 0.038557 1.0000\n O O5 1.0 0.43502900000000005 0.8542910000000002 0.9215590000000002 1.0000\n O O6 1.0 0.435109 0.8542850000000001 0.4215890000000001 1.0000\n O O7 1.0 0.568643 0.146617 0.078135 1.0000\n O O8 1.0 0.568716 0.14664500000000008 0.578105 1.0000\n O O9 1.0 0.596989 0.1117660000000001 0.34332400000000013 1.0000\n O O10 1.0 0.597293 0.11167800000000007 0.8433510000000001 1.0000\n O O11 1.0 0.40820700000000004 0.888483 0.656326 1.0000\n O O12 1.0 0.40792000000000006 0.888493 0.156294 1.0000\n O O13 1.0 0.9490979999999999 0.873834 0.815313 1.0000\n O O14 1.0 0.94892 0.873886 0.315247 1.0000\n O O15 1.0 0.05599099999999997 0.126527 0.184403 1.0000\n O O16 1.0 0.056144 0.12659 0.684355 1.0000\n O O17 1.0 0.485304 0.36924 0.553573 1.0000\n O O18 1.0 0.485315 0.369229 0.053591 1.0000\n O O19 1.0 0.517645 0.631416 0.445724 1.0000\n O O20 1.0 0.517653 0.631434 0.9457350000000001 1.0000\n O O21 1.0 0.020795999999999988 0.6338129999999998 0.38165 1.0000\n O O22 1.0 0.020864000000000018 0.633781 0.881634 1.0000\n O O23 1.0 0.981932 0.36671 0.617917 1.0000\n O O24 1.0 0.981936 0.366706 0.117949 1.0000\n O O25 1.0 0.33791 0.374404 0.258642 1.0000\n O O26 1.0 0.337921 0.3743980000000001 0.7586170000000002 1.0000\n O O27 1.0 0.665266 0.626687 0.740812 1.0000\n O O28 1.0 0.665252 0.626695 0.240806 1.0000\n O O29 1.0 0.16104800000000002 0.629474 0.582442 1.0000\n O O30 1.0 0.16105800000000006 0.62946 0.082438 1.0000\n O O31 1.0 0.842148 0.371353 0.417111 1.0000\n O O32 1.0 0.842165 0.37133799999999995 0.917112 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Ta8Cr4O32Ca\n_chemical_formula_sum \"Ca9 Ta8 Cr4 O32\"\n_cell_length_a 5.4333689\n_cell_length_b 10.393578229999997\n_cell_length_c 13.114036659999998\n_cell_angle_alpha 112.36772498\n_cell_angle_beta 88.06335802\n_cell_angle_gamma 92.69853704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7551999999999995 0.583901 0.563494 1.0000\n Ca Ca2 1.0 0.755163 0.583866 0.06351100000000001 1.0000\n Ca Ca3 1.0 0.24796 0.417126 0.4358700000000001 1.0000\n Ca Ca4 1.0 0.2479769999999998 0.41705500000000006 0.935857 1.0000\n Ca Ca5 1.0 0.745906 0.423024 0.272096 1.0000\n Ca Ca6 1.0 0.745912 0.422967 0.772058 1.0000\n Ca Ca7 1.0 0.257151 0.578066 0.72756 1.0000\n Ca Ca8 1.0 0.257166 0.578114 0.227619 1.0000\n Ta Ta1 1.0 0.7504 0.23122600000000004 0.47719100000000003 1.0000\n Ta Ta2 1.0 0.7504299999999996 0.231228 0.97723 1.0000\n Ta Ta3 1.0 0.253571 0.769797 0.522671 1.0000\n Ta Ta4 1.0 0.253347 0.769697 0.022595 1.0000\n Ta Ta5 1.0 0.761759 0.770097 0.87959 1.0000\n Ta Ta6 1.0 0.761761 0.770123 0.379577 1.0000\n Ta Ta7 1.0 0.24194599999999997 0.230573 0.119922 1.0000\n Ta Ta8 1.0 0.24203199999999997 0.2306 0.61987 1.0000\n Cr Cr1 1.0 0.745492 0.004688999999999991 0.177872 1.0000\n Cr Cr2 1.0 0.260399 0.995502 0.822322 1.0000\n Cr Cr3 1.0 0.746025 0.0046559999999999995 0.677776 1.0000\n Cr Cr4 1.0 0.259878 0.995672 0.32183 1.0000\n O O1 1.0 0.08728099999999997 0.14778800000000003 0.46107100000000006 1.0000\n O O2 1.0 0.08732800000000002 0.1477830000000001 0.961164 1.0000\n O O3 1.0 0.916704 0.8529209999999999 0.538502 1.0000\n O O4 1.0 0.9165279999999999 0.852929 0.038557 1.0000\n O O5 1.0 0.43502900000000005 0.8542910000000002 0.9215590000000002 1.0000\n O O6 1.0 0.435109 0.8542850000000001 0.4215890000000001 1.0000\n O O7 1.0 0.568643 0.146617 0.078135 1.0000\n O O8 1.0 0.568716 0.14664500000000008 0.578105 1.0000\n O O9 1.0 0.596989 0.1117660000000001 0.34332400000000013 1.0000\n O O10 1.0 0.597293 0.11167800000000007 0.8433510000000001 1.0000\n O O11 1.0 0.40820700000000004 0.888483 0.656326 1.0000\n O O12 1.0 0.40792000000000006 0.888493 0.156294 1.0000\n O O13 1.0 0.9490979999999999 0.873834 0.815313 1.0000\n O O14 1.0 0.94892 0.873886 0.315247 1.0000\n O O15 1.0 0.05599099999999997 0.126527 0.184403 1.0000\n O O16 1.0 0.056144 0.12659 0.684355 1.0000\n O O17 1.0 0.485304 0.36924 0.553573 1.0000\n O O18 1.0 0.485315 0.369229 0.053591 1.0000\n O O19 1.0 0.517645 0.631416 0.445724 1.0000\n O O20 1.0 0.517653 0.631434 0.9457350000000001 1.0000\n O O21 1.0 0.020795999999999988 0.6338129999999998 0.38165 1.0000\n O O22 1.0 0.020864000000000018 0.633781 0.881634 1.0000\n O O23 1.0 0.981932 0.36671 0.617917 1.0000\n O O24 1.0 0.981936 0.366706 0.117949 1.0000\n O O25 1.0 0.33791 0.374404 0.258642 1.0000\n O O26 1.0 0.337921 0.3743980000000001 0.7586170000000002 1.0000\n O O27 1.0 0.665266 0.626687 0.740812 1.0000\n O O28 1.0 0.665252 0.626695 0.240806 1.0000\n O O29 1.0 0.16104800000000002 0.629474 0.582442 1.0000\n O O30 1.0 0.16105800000000006 0.62946 0.082438 1.0000\n O O31 1.0 0.842148 0.371353 0.417111 1.0000\n O O32 1.0 0.842165 0.37133799999999995 0.917112 1.0000\n Ca Ca9 1.0 0.6349686399999998 0.42972124800000006 0.7136030240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5057f6f1-8085-49b2-ac8c-43a30a08c487", "mp_id": "mp-28950", "action_prompt": "Insert a Nd atom in the line between atoms at indices 21 and 7, and the inserted atom must be 4.99 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8N12O2\n_chemical_formula_sum \"P8 N12 O2\"\n_cell_length_a 6.10342947\n_cell_length_b 6.82329096\n_cell_length_c 6.83991406\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.0 0.18588826 0.49999999999999994 1.0000\n P P2 1.0 0.49999999999999983 0.31411174 0.0 1.0000\n P P3 1.0 0.0 0.81411174 0.49999999999999994 1.0000\n P P4 1.0 0.49999999999999983 0.68588826 0.0 1.0000\n P P5 1.0 0.29460219 0.49999999999999994 0.36011514 1.0000\n P P6 1.0 0.79460219 0.0 0.13988486 1.0000\n P P7 1.0 0.7053978099999999 0.49999999999999994 0.63988486 1.0000\n P P8 1.0 0.20539781 0.0 0.86011514 1.0000\n N N1 1.0 0.17558367 0.29893513 0.38012257 1.0000\n N N2 1.0 0.6755836699999997 0.20106487 0.11987743 1.0000\n N N3 1.0 0.82441633 0.29893513 0.61987743 1.0000\n N N4 1.0 0.32441633 0.20106487 0.8801225699999999 1.0000\n N N5 1.0 0.82441633 0.7010648700000001 0.61987743 1.0000\n N N6 1.0 0.32441633 0.79893513 0.8801225699999999 1.0000\n N N7 1.0 0.17558367 0.7010648700000001 0.38012257 1.0000\n N N8 1.0 0.6755836699999997 0.79893513 0.11987743 1.0000\n N N9 1.0 0.39822709 0.49999999999999994 0.137134 1.0000\n N N10 1.0 0.8982270899999999 0.0 0.362866 1.0000\n N N11 1.0 0.10177291 0.0 0.637134 1.0000\n N N12 1.0 0.6017729099999999 0.49999999999999994 0.862866 1.0000\n O O1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8N12O2Nd\n_chemical_formula_sum \"P8 N12 O2 Nd1\"\n_cell_length_a 6.10342947\n_cell_length_b 6.82329096\n_cell_length_c 6.83991406\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.0 0.18588826 0.49999999999999994 1.0000\n P P2 1.0 0.49999999999999983 0.31411174 0.0 1.0000\n P P3 1.0 0.0 0.81411174 0.49999999999999994 1.0000\n P P4 1.0 0.49999999999999983 0.68588826 0.0 1.0000\n P P5 1.0 0.29460219 0.49999999999999994 0.36011514 1.0000\n P P6 1.0 0.79460219 0.0 0.13988486 1.0000\n P P7 1.0 0.7053978099999999 0.49999999999999994 0.63988486 1.0000\n P P8 1.0 0.20539781 0.0 0.86011514 1.0000\n N N1 1.0 0.17558367 0.29893513 0.38012257 1.0000\n N N2 1.0 0.6755836699999997 0.20106487 0.11987743 1.0000\n N N3 1.0 0.82441633 0.29893513 0.61987743 1.0000\n N N4 1.0 0.32441633 0.20106487 0.8801225699999999 1.0000\n N N5 1.0 0.82441633 0.7010648700000001 0.61987743 1.0000\n N N6 1.0 0.32441633 0.79893513 0.8801225699999999 1.0000\n N N7 1.0 0.17558367 0.7010648700000001 0.38012257 1.0000\n N N8 1.0 0.6755836699999997 0.79893513 0.11987743 1.0000\n N N9 1.0 0.39822709 0.49999999999999994 0.137134 1.0000\n N N10 1.0 0.8982270899999999 0.0 0.362866 1.0000\n N N11 1.0 0.10177291 0.0 0.637134 1.0000\n N N12 1.0 0.6017729099999999 0.49999999999999994 0.862866 1.0000\n O O1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n Nd Nd1 1.0 0.17027478448999997 0.0 0.71303545106 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2803e08e-ebb2-4f96-9a57-17682b72ddd5", "mp_id": "mp-849387", "action_prompt": "Insert a Br atom in the line between atoms at indices 17 and 10, and the inserted atom must be 0.56 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6OF11\n_chemical_formula_sum \"Cu6 O1 F11\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6OF11Br\n_chemical_formula_sum \"Cu6 O1 F11 Br1\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n Br Br1 1.0 0.8658890161599998 0.46471164348 0.2553970902 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0abc8fba-0169-477a-b6e5-2e739b123a69", "mp_id": "mp-1386638", "action_prompt": "Insert a Cl atom in the line between atoms at indices 18 and 25, and the inserted atom must be 5.07 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Cu3P4O16\n_chemical_formula_sum \"Na5 Cu3 P4 O16\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Cu3P4O16Cl\n_chemical_formula_sum \"Na5 Cu3 P4 O16 Cl1\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n Cl Cl1 1.0 0.34113354799999995 0.7166613519999998 0.5907704780000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "536fbcdf-9e6a-4c0f-9540-dd279af060f6", "mp_id": "mp-1112428", "action_prompt": "Insert a Rh atom in the line between atoms at indices 3 and 2, and the inserted atom must be 5.15 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2EuAuCl6\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2EuAuCl6Rh\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6 Rh1\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n Rh Rh1 1.0 0.2244999999999998 0.22449999999999992 0.22449999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c03bfab-90f6-41c9-a61b-fa1db008e0a5", "mp_id": "mp-1026680", "action_prompt": "Insert a Bi atom in the line between atoms at indices 8 and 6, and the inserted atom must be 3.26 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg14Cr\n_chemical_formula_sum \"Na1 Mg14 Cr1\"\n_cell_length_a 6.37615542\n_cell_length_b 6.41169348\n_cell_length_c 10.25765607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.18455006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16677725 0.33338813 0.125 1.0000\n Mg Mg1 1.0 0.16773064999999998 0.33386483 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16714974000000007 0.83357437 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6658601299999999 0.33296984 0.125 1.0000\n Mg Mg4 1.0 0.66636665 0.33354333 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6658601299999999 0.8328892899999999 0.125 1.0000\n Mg Mg6 1.0 0.66636665 0.83282233 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.3320502 0.16116474 0.37465399 1.0000\n Mg Mg8 1.0 0.3320502 0.16116474 0.87534601 1.0000\n Mg Mg9 1.0 0.3320502 0.67088646 0.37465399 1.0000\n Mg Mg10 1.0 0.3320502 0.67088646 0.87534601 1.0000\n Mg Mg11 1.0 0.8311144699999999 0.16555773 0.37949988 1.0000\n Mg Mg12 1.0 0.8311144699999999 0.16555773 0.87050012 1.0000\n Mg Mg13 1.0 0.8380463799999999 0.66902369 0.3708227 1.0000\n Mg Mg14 1.0 0.8380463799999999 0.66902369 0.8791772999999999 1.0000\n Cr Cr1 1.0 0.16736629 0.83368264 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg14CrBi\n_chemical_formula_sum \"Na1 Mg14 Cr1 Bi1\"\n_cell_length_a 6.37615542\n_cell_length_b 6.41169348\n_cell_length_c 10.25765607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.18455006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16677725 0.33338813 0.125 1.0000\n Mg Mg1 1.0 0.16773064999999998 0.33386483 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16714974000000007 0.83357437 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6658601299999999 0.33296984 0.125 1.0000\n Mg Mg4 1.0 0.66636665 0.33354333 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6658601299999999 0.8328892899999999 0.125 1.0000\n Mg Mg6 1.0 0.66636665 0.83282233 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.3320502 0.16116474 0.37465399 1.0000\n Mg Mg8 1.0 0.3320502 0.16116474 0.87534601 1.0000\n Mg Mg9 1.0 0.3320502 0.67088646 0.37465399 1.0000\n Mg Mg10 1.0 0.3320502 0.67088646 0.87534601 1.0000\n Mg Mg11 1.0 0.8311144699999999 0.16555773 0.37949988 1.0000\n Mg Mg12 1.0 0.8311144699999999 0.16555773 0.87050012 1.0000\n Mg Mg13 1.0 0.8380463799999999 0.66902369 0.3708227 1.0000\n Mg Mg14 1.0 0.8380463799999999 0.66902369 0.8791772999999999 1.0000\n Cr Cr1 1.0 0.16736629 0.83368264 0.125 1.0000\n Bi Bi1 1.0 0.57309236045 0.64542986239 0.6948465367899999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67c086bc-4081-496d-bb4e-07238830b9d6", "mp_id": "mp-732227", "action_prompt": "Insert a Nd atom in the line between atoms at indices 5 and 13, and the inserted atom must be 0.99 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4As4N4O16F8\n_chemical_formula_sum \"Sb4 As4 N4 O16 F8\"\n_cell_length_a 8.603706\n_cell_length_b 7.63962\n_cell_length_c 11.15992613\n_cell_angle_alpha 86.14938772\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.654898 0.686901 0.375448 1.0000\n Sb Sb2 1.0 0.154898 0.3130990000000002 0.124552 1.0000\n Sb Sb3 1.0 0.345102 0.3130990000000002 0.624552 1.0000\n Sb Sb4 1.0 0.845102 0.686901 0.8754479999999999 1.0000\n As As1 1.0 0.565583 0.6581790000000003 0.676793 1.0000\n As As2 1.0 0.065583 0.341821 0.823207 1.0000\n As As3 1.0 0.434417 0.341821 0.323207 1.0000\n As As4 1.0 0.934417 0.6581790000000003 0.176793 1.0000\n N N1 1.0 0.554151 0.19965600000000006 0.9785669999999999 1.0000\n N N2 1.0 0.054151 0.8003440000000004 0.521433 1.0000\n N N3 1.0 0.4458490000000001 0.8003440000000004 0.021433 1.0000\n N N4 1.0 0.945849 0.19965600000000008 0.47856699999999996 1.0000\n O O1 1.0 0.733721 0.65664 0.211128 1.0000\n O O2 1.0 0.233721 0.34336000000000017 0.288872 1.0000\n O O3 1.0 0.266279 0.34336000000000017 0.788872 1.0000\n O O4 1.0 0.766279 0.65664 0.711128 1.0000\n O O5 1.0 0.553411 0.24384000000000008 0.234885 1.0000\n O O6 1.0 0.053411 0.75616 0.265115 1.0000\n O O7 1.0 0.446589 0.75616 0.765115 1.0000\n O O8 1.0 0.946589 0.24384000000000008 0.734885 1.0000\n O O9 1.0 0.53971 0.426412 0.664625 1.0000\n O O10 1.0 0.03971 0.573588 0.835375 1.0000\n O O11 1.0 0.46029 0.573588 0.335375 1.0000\n O O12 1.0 0.96029 0.426412 0.164625 1.0000\n O O13 1.0 0.439679 0.250055 0.471764 1.0000\n O O14 1.0 0.939679 0.7499450000000003 0.028236 1.0000\n O O15 1.0 0.560321 0.7499450000000003 0.528236 1.0000\n O O16 1.0 0.060321 0.250055 0.971764 1.0000\n F F1 1.0 0.800003 0.52685 0.448143 1.0000\n F F2 1.0 0.300003 0.4731500000000002 0.051857 1.0000\n F F3 1.0 0.199997 0.47315 0.551857 1.0000\n F F4 1.0 0.699997 0.52685 0.948143 1.0000\n F F5 1.0 0.790777 0.927112 0.855872 1.0000\n F F6 1.0 0.290777 0.07288800000000002 0.644128 1.0000\n F F7 1.0 0.209223 0.07288800000000002 0.144128 1.0000\n F F8 1.0 0.709223 0.927112 0.355872 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4As4N4O16F8Nd\n_chemical_formula_sum \"Sb4 As4 N4 O16 F8 Nd1\"\n_cell_length_a 8.603706\n_cell_length_b 7.63962\n_cell_length_c 11.15992613\n_cell_angle_alpha 86.14938772\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.654898 0.686901 0.375448 1.0000\n Sb Sb2 1.0 0.154898 0.3130990000000002 0.124552 1.0000\n Sb Sb3 1.0 0.345102 0.3130990000000002 0.624552 1.0000\n Sb Sb4 1.0 0.845102 0.686901 0.8754479999999999 1.0000\n As As1 1.0 0.565583 0.6581790000000003 0.676793 1.0000\n As As2 1.0 0.065583 0.341821 0.823207 1.0000\n As As3 1.0 0.434417 0.341821 0.323207 1.0000\n As As4 1.0 0.934417 0.6581790000000003 0.176793 1.0000\n N N1 1.0 0.554151 0.19965600000000006 0.9785669999999999 1.0000\n N N2 1.0 0.054151 0.8003440000000004 0.521433 1.0000\n N N3 1.0 0.4458490000000001 0.8003440000000004 0.021433 1.0000\n N N4 1.0 0.945849 0.19965600000000008 0.47856699999999996 1.0000\n O O1 1.0 0.733721 0.65664 0.211128 1.0000\n O O2 1.0 0.233721 0.34336000000000017 0.288872 1.0000\n O O3 1.0 0.266279 0.34336000000000017 0.788872 1.0000\n O O4 1.0 0.766279 0.65664 0.711128 1.0000\n O O5 1.0 0.553411 0.24384000000000008 0.234885 1.0000\n O O6 1.0 0.053411 0.75616 0.265115 1.0000\n O O7 1.0 0.446589 0.75616 0.765115 1.0000\n O O8 1.0 0.946589 0.24384000000000008 0.734885 1.0000\n O O9 1.0 0.53971 0.426412 0.664625 1.0000\n O O10 1.0 0.03971 0.573588 0.835375 1.0000\n O O11 1.0 0.46029 0.573588 0.335375 1.0000\n O O12 1.0 0.96029 0.426412 0.164625 1.0000\n O O13 1.0 0.439679 0.250055 0.471764 1.0000\n O O14 1.0 0.939679 0.7499450000000003 0.028236 1.0000\n O O15 1.0 0.560321 0.7499450000000003 0.528236 1.0000\n O O16 1.0 0.060321 0.250055 0.971764 1.0000\n F F1 1.0 0.800003 0.52685 0.448143 1.0000\n F F2 1.0 0.300003 0.4731500000000002 0.051857 1.0000\n F F3 1.0 0.199997 0.47315 0.551857 1.0000\n F F4 1.0 0.699997 0.52685 0.948143 1.0000\n F F5 1.0 0.790777 0.927112 0.855872 1.0000\n F F6 1.0 0.290777 0.07288800000000002 0.644128 1.0000\n F F7 1.0 0.209223 0.07288800000000002 0.144128 1.0000\n F F8 1.0 0.709223 0.927112 0.355872 1.0000\n Nd Nd1 1.0 0.092821356 0.3420703180000001 0.7366447299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee649529-31e7-45c7-b7db-f09c7b881a4f", "mp_id": "mp-1034797", "action_prompt": "Insert a Ru atom in the line between atoms at indices 28 and 19, and the inserted atom must be 4.55 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbNaMg14O15\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbNaMg14O15Ru\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15 Ru1\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n Ru Ru1 1.0 0.4334999999999999 0.698252041 0.7979772540000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a8c997a-c345-48ca-93dd-c4445c1715bc", "mp_id": "mp-1101792", "action_prompt": "Insert a Zr atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.32 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Mg8\n_chemical_formula_sum \"Eu4 Mg8\"\n_cell_length_a 6.31314516\n_cell_length_b 6.31314516\n_cell_length_c 10.20866907\n_cell_angle_alpha 89.99999702\n_cell_angle_beta 89.99999702\n_cell_angle_gamma 120.00021131\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.4390595300000001 1.0000\n Eu Eu2 1.0 0.666667 0.333333 0.5609197300000001 1.0000\n Eu Eu3 1.0 0.666667 0.333334 0.9391590900000002 1.0000\n Eu Eu4 1.0 0.333333 0.666666 0.06086135000000001 1.0000\n Mg Mg1 1.0 5.838672382956581e-17 5.838672076288514e-17 0.4999943200000001 1.0000\n Mg Mg2 1.0 5.838672220808017e-17 5.83867222080193e-17 5.540000000000001e-06 1.0000\n Mg Mg3 1.0 0.83272661 0.16727339 0.24994798000000004 1.0000\n Mg Mg4 1.0 0.83272661 0.66545422 0.24994798000000004 1.0000\n Mg Mg5 1.0 0.33454578 0.16727339 0.24994798000000004 1.0000\n Mg Mg6 1.0 0.16727285999999986 0.83272714 0.7500518300000002 1.0000\n Mg Mg7 1.0 0.16727286 0.33454571 0.7500518300000002 1.0000\n Mg Mg8 1.0 0.66545529 0.8327281399999998 0.7500518300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Mg8Zr\n_chemical_formula_sum \"Eu4 Mg8 Zr1\"\n_cell_length_a 6.31314516\n_cell_length_b 6.31314516\n_cell_length_c 10.20866907\n_cell_angle_alpha 89.99999702\n_cell_angle_beta 89.99999702\n_cell_angle_gamma 120.00021131\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.4390595300000001 1.0000\n Eu Eu2 1.0 0.666667 0.333333 0.5609197300000001 1.0000\n Eu Eu3 1.0 0.666667 0.333334 0.9391590900000002 1.0000\n Eu Eu4 1.0 0.333333 0.666666 0.06086135000000001 1.0000\n Mg Mg1 1.0 5.838672382956581e-17 5.838672076288514e-17 0.4999943200000001 1.0000\n Mg Mg2 1.0 5.838672220808017e-17 5.83867222080193e-17 5.540000000000001e-06 1.0000\n Mg Mg3 1.0 0.83272661 0.16727339 0.24994798000000004 1.0000\n Mg Mg4 1.0 0.83272661 0.66545422 0.24994798000000004 1.0000\n Mg Mg5 1.0 0.33454578 0.16727339 0.24994798000000004 1.0000\n Mg Mg6 1.0 0.16727285999999986 0.83272714 0.7500518300000002 1.0000\n Mg Mg7 1.0 0.16727286 0.33454571 0.7500518300000002 1.0000\n Mg Mg8 1.0 0.66545529 0.8327281399999998 0.7500518300000002 1.0000\n Zr Zr1 1.0 0.11933321400000005 0.23866642800000007 0.021791919980000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f20bdba4-de3a-411d-b78f-70aac75718d0", "mp_id": "mp-1195405", "action_prompt": "Insert a Au atom in the line between atoms at indices 12 and 29, and the inserted atom must be 3.21 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Mn4Cu16P12\n_chemical_formula_sum \"Ho4 Mn4 Cu16 P12\"\n_cell_length_a 3.771811\n_cell_length_b 10.83911\n_cell_length_c 12.524323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.584119 0.7925370000000003 1.0000\n Ho Ho2 1.0 0.25 0.9158810000000001 0.292537 1.0000\n Ho Ho3 1.0 0.7500000000000003 0.415881 0.207463 1.0000\n Ho Ho4 1.0 0.7500000000000003 0.08411900000000001 0.7074630000000001 1.0000\n Mn Mn1 1.0 0.25 0.7139160000000002 0.521871 1.0000\n Mn Mn2 1.0 0.25 0.7860840000000001 0.021871 1.0000\n Mn Mn3 1.0 0.7500000000000003 0.286084 0.4781290000000001 1.0000\n Mn Mn4 1.0 0.7500000000000003 0.21391600000000005 0.978129 1.0000\n Cu Cu1 1.0 0.25 0.087117 0.505802 1.0000\n Cu Cu2 1.0 0.25 0.4128830000000001 0.005802000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000003 0.9128830000000002 0.494198 1.0000\n Cu Cu4 1.0 0.7500000000000003 0.587117 0.994198 1.0000\n Cu Cu5 1.0 0.25 0.462839 0.5651520000000001 1.0000\n Cu Cu6 1.0 0.25 0.037161000000000007 0.065152 1.0000\n Cu Cu7 1.0 0.7500000000000003 0.5371610000000001 0.434848 1.0000\n Cu Cu8 1.0 0.7500000000000003 0.962839 0.934848 1.0000\n Cu Cu9 1.0 0.25 0.87451 0.807501 1.0000\n Cu Cu10 1.0 0.25 0.62549 0.307501 1.0000\n Cu Cu11 1.0 0.7500000000000003 0.12549 0.19249900000000006 1.0000\n Cu Cu12 1.0 0.7500000000000003 0.3745100000000001 0.692499 1.0000\n Cu Cu13 1.0 0.25 0.285939 0.8177940000000001 1.0000\n Cu Cu14 1.0 0.25 0.21406100000000003 0.317794 1.0000\n Cu Cu15 1.0 0.7500000000000003 0.714061 0.18220600000000003 1.0000\n Cu Cu16 1.0 0.7500000000000003 0.7859390000000003 0.682206 1.0000\n P P1 1.0 0.25 0.9058990000000001 0.617057 1.0000\n P P2 1.0 0.25 0.5941010000000001 0.117057 1.0000\n P P3 1.0 0.7500000000000003 0.09410100000000002 0.382943 1.0000\n P P4 1.0 0.7500000000000003 0.405899 0.882943 1.0000\n P P5 1.0 0.25 0.257795 0.624049 1.0000\n P P6 1.0 0.25 0.242205 0.124049 1.0000\n P P7 1.0 0.7500000000000003 0.7422050000000001 0.37595100000000004 1.0000\n P P8 1.0 0.7500000000000003 0.7577950000000001 0.8759510000000001 1.0000\n P P9 1.0 0.25 0.084924 0.8789840000000001 1.0000\n P P10 1.0 0.25 0.415076 0.378984 1.0000\n P P11 1.0 0.7500000000000003 0.915076 0.12101600000000003 1.0000\n P P12 1.0 0.7500000000000003 0.5849240000000001 0.6210160000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Mn4Cu16P12Au\n_chemical_formula_sum \"Ho4 Mn4 Cu16 P12 Au1\"\n_cell_length_a 3.771811\n_cell_length_b 10.83911\n_cell_length_c 12.524323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.584119 0.7925370000000003 1.0000\n Ho Ho2 1.0 0.25 0.9158810000000001 0.292537 1.0000\n Ho Ho3 1.0 0.7500000000000003 0.415881 0.207463 1.0000\n Ho Ho4 1.0 0.7500000000000003 0.08411900000000001 0.7074630000000001 1.0000\n Mn Mn1 1.0 0.25 0.7139160000000002 0.521871 1.0000\n Mn Mn2 1.0 0.25 0.7860840000000001 0.021871 1.0000\n Mn Mn3 1.0 0.7500000000000003 0.286084 0.4781290000000001 1.0000\n Mn Mn4 1.0 0.7500000000000003 0.21391600000000005 0.978129 1.0000\n Cu Cu1 1.0 0.25 0.087117 0.505802 1.0000\n Cu Cu2 1.0 0.25 0.4128830000000001 0.005802000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000003 0.9128830000000002 0.494198 1.0000\n Cu Cu4 1.0 0.7500000000000003 0.587117 0.994198 1.0000\n Cu Cu5 1.0 0.25 0.462839 0.5651520000000001 1.0000\n Cu Cu6 1.0 0.25 0.037161000000000007 0.065152 1.0000\n Cu Cu7 1.0 0.7500000000000003 0.5371610000000001 0.434848 1.0000\n Cu Cu8 1.0 0.7500000000000003 0.962839 0.934848 1.0000\n Cu Cu9 1.0 0.25 0.87451 0.807501 1.0000\n Cu Cu10 1.0 0.25 0.62549 0.307501 1.0000\n Cu Cu11 1.0 0.7500000000000003 0.12549 0.19249900000000006 1.0000\n Cu Cu12 1.0 0.7500000000000003 0.3745100000000001 0.692499 1.0000\n Cu Cu13 1.0 0.25 0.285939 0.8177940000000001 1.0000\n Cu Cu14 1.0 0.25 0.21406100000000003 0.317794 1.0000\n Cu Cu15 1.0 0.7500000000000003 0.714061 0.18220600000000003 1.0000\n Cu Cu16 1.0 0.7500000000000003 0.7859390000000003 0.682206 1.0000\n P P1 1.0 0.25 0.9058990000000001 0.617057 1.0000\n P P2 1.0 0.25 0.5941010000000001 0.117057 1.0000\n P P3 1.0 0.7500000000000003 0.09410100000000002 0.382943 1.0000\n P P4 1.0 0.7500000000000003 0.405899 0.882943 1.0000\n P P5 1.0 0.25 0.257795 0.624049 1.0000\n P P6 1.0 0.25 0.242205 0.124049 1.0000\n P P7 1.0 0.7500000000000003 0.7422050000000001 0.37595100000000004 1.0000\n P P8 1.0 0.7500000000000003 0.7577950000000001 0.8759510000000001 1.0000\n P P9 1.0 0.25 0.084924 0.8789840000000001 1.0000\n P P10 1.0 0.25 0.415076 0.378984 1.0000\n P P11 1.0 0.7500000000000003 0.915076 0.12101600000000003 1.0000\n P P12 1.0 0.7500000000000003 0.5849240000000001 0.6210160000000001 1.0000\n Au Au1 1.0 0.25 0.345020444 0.329602998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab433a09-0330-4d75-aa2e-54e11cf84396", "mp_id": "mp-767412", "action_prompt": "Insert a Nh atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.81 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Co4S8\n_chemical_formula_sum \"Li3 Co4 S8\"\n_cell_length_a 7.37482279\n_cell_length_b 7.37482279\n_cell_length_c 7.374822710000001\n_cell_angle_alpha 54.60455602\n_cell_angle_beta 54.60455602\n_cell_angle_gamma 54.60456056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6441769999999999 0.644177 0.140374 1.0000\n Li Li2 1.0 0.14037400000000003 0.644177 0.6441769999999999 1.0000\n Li Li3 1.0 0.6441770000000001 0.14037400000000008 0.6441769999999999 1.0000\n Co Co1 1.0 0.00039899999999999994 0.000399 0.000399 1.0000\n Co Co2 1.0 0.0030799999999999482 0.4953430000000001 0.495343 1.0000\n Co Co3 1.0 0.4953429999999999 0.495343 0.00308 1.0000\n Co Co4 1.0 0.49534300000000003 0.003080000000000006 0.495343 1.0000\n S S1 1.0 0.7303920000000002 0.7303919999999999 0.730392 1.0000\n S S2 1.0 0.22905099999999998 0.727099 0.229051 1.0000\n S S3 1.0 0.27090700000000006 0.7714150000000002 0.771415 1.0000\n S S4 1.0 0.7714149999999997 0.7714150000000002 0.27090699999999995 1.0000\n S S5 1.0 0.7270990000000003 0.22905100000000003 0.229051 1.0000\n S S6 1.0 0.229051 0.22905099999999998 0.727099 1.0000\n S S7 1.0 0.7714150000000001 0.270907 0.771415 1.0000\n S S8 1.0 0.270935 0.270935 0.2709349999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Co4S8Nh\n_chemical_formula_sum \"Li3 Co4 S8 Nh1\"\n_cell_length_a 7.37482279\n_cell_length_b 7.37482279\n_cell_length_c 7.374822710000001\n_cell_angle_alpha 54.60455602\n_cell_angle_beta 54.60455602\n_cell_angle_gamma 54.60456056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6441769999999999 0.644177 0.140374 1.0000\n Li Li2 1.0 0.14037400000000003 0.644177 0.6441769999999999 1.0000\n Li Li3 1.0 0.6441770000000001 0.14037400000000008 0.6441769999999999 1.0000\n Co Co1 1.0 0.00039899999999999994 0.000399 0.000399 1.0000\n Co Co2 1.0 0.0030799999999999482 0.4953430000000001 0.495343 1.0000\n Co Co3 1.0 0.4953429999999999 0.495343 0.00308 1.0000\n Co Co4 1.0 0.49534300000000003 0.003080000000000006 0.495343 1.0000\n S S1 1.0 0.7303920000000002 0.7303919999999999 0.730392 1.0000\n S S2 1.0 0.22905099999999998 0.727099 0.229051 1.0000\n S S3 1.0 0.27090700000000006 0.7714150000000002 0.771415 1.0000\n S S4 1.0 0.7714149999999997 0.7714150000000002 0.27090699999999995 1.0000\n S S5 1.0 0.7270990000000003 0.22905100000000003 0.229051 1.0000\n S S6 1.0 0.229051 0.22905099999999998 0.727099 1.0000\n S S7 1.0 0.7714150000000001 0.270907 0.771415 1.0000\n S S8 1.0 0.270935 0.270935 0.2709349999999999 1.0000\n Nh Nh1 1.0 0.7168562450000002 0.7168562449999998 0.637759174 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d26665ad-6c74-40f2-9293-488901138b1a", "mp_id": "mp-1208738", "action_prompt": "Insert a Rn atom in the line between atoms at indices 5 and 12, and the inserted atom must be 0.99 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb12Ni6Pb\n_chemical_formula_sum \"Tb12 Ni6 Pb1\"\n_cell_length_a 8.41719034\n_cell_length_b 8.41719034\n_cell_length_c 8.41719034\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.81192385 0.69379799 0.50572184 1.0000\n Tb Tb2 1.0 0.18807615 0.30620201 0.49427816 1.0000\n Tb Tb3 1.0 0.1880761500000001 0.6937979900000001 0.8818731500000001 1.0000\n Tb Tb4 1.0 0.81192385 0.30620201 0.11812685000000003 1.0000\n Tb Tb5 1.0 0.69379799 0.5057218400000001 0.8119238500000001 1.0000\n Tb Tb6 1.0 0.3062020100000001 0.4942781600000001 0.18807615000000003 1.0000\n Tb Tb7 1.0 0.69379799 0.88187315 0.18807615000000003 1.0000\n Tb Tb8 1.0 0.30620201000000014 0.1181268500000001 0.8119238500000001 1.0000\n Tb Tb9 1.0 0.50572184 0.81192385 0.69379799 1.0000\n Tb Tb10 1.0 0.49427815999999997 0.18807615000000003 0.3062020100000001 1.0000\n Tb Tb11 1.0 0.11812684999999999 0.81192385 0.3062020100000001 1.0000\n Tb Tb12 1.0 0.8818731499999999 0.18807614999999991 0.69379799 1.0000\n Ni Ni1 1.0 0.87698377 0.37698377 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.12301623 0.62301623 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.37698377000000005 0.49999999999999994 0.8769837700000002 1.0000\n Ni Ni4 1.0 0.62301623 0.49999999999999994 0.12301623000000003 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.87698377 0.37698377 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.12301623 0.62301623 1.0000\n Pb Pb1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb12Ni6PbRn\n_chemical_formula_sum \"Tb12 Ni6 Pb1 Rn1\"\n_cell_length_a 8.41719034\n_cell_length_b 8.41719034\n_cell_length_c 8.41719034\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.81192385 0.69379799 0.50572184 1.0000\n Tb Tb2 1.0 0.18807615 0.30620201 0.49427816 1.0000\n Tb Tb3 1.0 0.1880761500000001 0.6937979900000001 0.8818731500000001 1.0000\n Tb Tb4 1.0 0.81192385 0.30620201 0.11812685000000003 1.0000\n Tb Tb5 1.0 0.69379799 0.5057218400000001 0.8119238500000001 1.0000\n Tb Tb6 1.0 0.3062020100000001 0.4942781600000001 0.18807615000000003 1.0000\n Tb Tb7 1.0 0.69379799 0.88187315 0.18807615000000003 1.0000\n Tb Tb8 1.0 0.30620201000000014 0.1181268500000001 0.8119238500000001 1.0000\n Tb Tb9 1.0 0.50572184 0.81192385 0.69379799 1.0000\n Tb Tb10 1.0 0.49427815999999997 0.18807615000000003 0.3062020100000001 1.0000\n Tb Tb11 1.0 0.11812684999999999 0.81192385 0.3062020100000001 1.0000\n Tb Tb12 1.0 0.8818731499999999 0.18807614999999991 0.69379799 1.0000\n Ni Ni1 1.0 0.87698377 0.37698377 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.12301623 0.62301623 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.37698377000000005 0.49999999999999994 0.8769837700000002 1.0000\n Ni Ni4 1.0 0.62301623 0.49999999999999994 0.12301623000000003 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.87698377 0.37698377 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.12301623 0.62301623 1.0000\n Pb Pb1 1.0 0.0 0.0 0.0 1.0000\n Rn Rn1 1.0 0.41407976264000007 0.47210952029000003 0.24702975765 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0a79562-0dbd-4df9-8bda-14cadca178a3", "mp_id": "mp-1080201", "action_prompt": "Insert a Pd atom in the line between atoms at indices 8 and 27, and the inserted atom must be 4.15 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re12N16\n_chemical_formula_sum \"Re12 N16\"\n_cell_length_a 5.274998\n_cell_length_b 5.873241\n_cell_length_c 10.053127\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.0 0.0 0.0 1.0000\n Re Re5 1.0 0.49048200000000003 0.25 0.745549 1.0000\n Re Re6 1.0 0.009518 0.25 0.245549 1.0000\n Re Re7 1.0 0.509518 0.75 0.254451 1.0000\n Re Re8 1.0 0.9904820000000001 0.75 0.7544510000000002 1.0000\n Re Re9 1.0 0.101623 0.25 0.582457 1.0000\n Re Re10 1.0 0.39837700000000004 0.25 0.082457 1.0000\n Re Re11 1.0 0.8983770000000001 0.75 0.417543 1.0000\n Re Re12 1.0 0.601623 0.75 0.9175430000000001 1.0000\n N N1 1.0 0.7401450000000002 0.25 0.5841980000000001 1.0000\n N N2 1.0 0.7598550000000001 0.25 0.084198 1.0000\n N N3 1.0 0.259855 0.75 0.415802 1.0000\n N N4 1.0 0.24014500000000005 0.75 0.915802 1.0000\n N N5 1.0 0.248627 0.25 0.908309 1.0000\n N N6 1.0 0.25137300000000007 0.25 0.40830900000000003 1.0000\n N N7 1.0 0.7513730000000001 0.75 0.09169100000000001 1.0000\n N N8 1.0 0.748627 0.75 0.591691 1.0000\n N N9 1.0 0.24624600000000002 0.984928 0.6706250000000001 1.0000\n N N10 1.0 0.25375400000000004 0.515072 0.170625 1.0000\n N N11 1.0 0.753754 0.484928 0.329375 1.0000\n N N12 1.0 0.7462460000000002 0.015072 0.829375 1.0000\n N N13 1.0 0.753754 0.015072 0.329375 1.0000\n N N14 1.0 0.7462460000000002 0.484928 0.829375 1.0000\n N N15 1.0 0.24624600000000002 0.515072 0.6706250000000001 1.0000\n N N16 1.0 0.25375400000000004 0.984928 0.170625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re12N16Pd\n_chemical_formula_sum \"Re12 N16 Pd1\"\n_cell_length_a 5.274998\n_cell_length_b 5.873241\n_cell_length_c 10.053127\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.0 0.0 0.0 1.0000\n Re Re5 1.0 0.49048200000000003 0.25 0.745549 1.0000\n Re Re6 1.0 0.009518 0.25 0.245549 1.0000\n Re Re7 1.0 0.509518 0.75 0.254451 1.0000\n Re Re8 1.0 0.9904820000000001 0.75 0.7544510000000002 1.0000\n Re Re9 1.0 0.101623 0.25 0.582457 1.0000\n Re Re10 1.0 0.39837700000000004 0.25 0.082457 1.0000\n Re Re11 1.0 0.8983770000000001 0.75 0.417543 1.0000\n Re Re12 1.0 0.601623 0.75 0.9175430000000001 1.0000\n N N1 1.0 0.7401450000000002 0.25 0.5841980000000001 1.0000\n N N2 1.0 0.7598550000000001 0.25 0.084198 1.0000\n N N3 1.0 0.259855 0.75 0.415802 1.0000\n N N4 1.0 0.24014500000000005 0.75 0.915802 1.0000\n N N5 1.0 0.248627 0.25 0.908309 1.0000\n N N6 1.0 0.25137300000000007 0.25 0.40830900000000003 1.0000\n N N7 1.0 0.7513730000000001 0.75 0.09169100000000001 1.0000\n N N8 1.0 0.748627 0.75 0.591691 1.0000\n N N9 1.0 0.24624600000000002 0.984928 0.6706250000000001 1.0000\n N N10 1.0 0.25375400000000004 0.515072 0.170625 1.0000\n N N11 1.0 0.753754 0.484928 0.329375 1.0000\n N N12 1.0 0.7462460000000002 0.015072 0.829375 1.0000\n N N13 1.0 0.753754 0.015072 0.329375 1.0000\n N N14 1.0 0.7462460000000002 0.484928 0.829375 1.0000\n N N15 1.0 0.24624600000000002 0.515072 0.6706250000000001 1.0000\n N N16 1.0 0.25375400000000004 0.984928 0.170625 1.0000\n Pd Pd1 1.0 0.20628912800000002 0.7556304639999999 0.2991165840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66ecd0d2-d555-4f8f-9c89-a42d2bb0c331", "mp_id": "mp-1228475", "action_prompt": "Insert a K atom in the line between atoms at indices 39 and 30, and the inserted atom must be 3.58 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28K\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28 K1\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n K K1 1.0 0.634001982 0.39909827800000003 0.30030382 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87e18c07-3abc-4cb8-8df5-05d7168ed432", "mp_id": "mp-25284", "action_prompt": "Insert a Ir atom in the line between atoms at indices 0 and 13, and the inserted atom must be 1.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4Ni2O12\n_chemical_formula_sum \"Li2 Mn4 Ni2 O12\"\n_cell_length_a 5.04900018\n_cell_length_b 5.04906524\n_cell_length_c 10.42357366\n_cell_angle_alpha 86.33280131\n_cell_angle_beta 93.66216847\n_cell_angle_gamma 120.76071514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.343383 0.8433970000000003 0.24991299999999997 1.0000\n Li Li2 1.0 0.656618 0.1566030000000001 0.750086 1.0000\n Mn Mn1 1.0 0.1694610000000002 0.8353630000000003 0.505073 1.0000\n Mn Mn2 1.0 0.33536200000000005 0.669464 0.9949200000000001 1.0000\n Mn Mn3 1.0 0.6646420000000001 0.330538 0.005084 1.0000\n Mn Mn4 1.0 0.8305419999999999 0.164646 0.49492699999999995 1.0000\n Ni Ni1 1.0 0.4999950000000001 0.49999700000000014 0.4999990000000001 1.0000\n Ni Ni2 1.0 0.999999 1.0000000000000004e-06 1.0000000000000002e-06 1.0000\n O O1 1.0 0.515888 0.8587140000000001 0.602356 1.0000\n O O2 1.0 0.6412039999999999 0.9840930000000001 0.102406 1.0000\n O O3 1.0 0.358797 0.015906000000000014 0.897594 1.0000\n O O4 1.0 0.834812 0.47973600000000005 0.594759 1.0000\n O O5 1.0 0.484111 0.141283 0.397642 1.0000\n O O6 1.0 0.824643 0.836632 0.4075619999999999 1.0000\n O O7 1.0 0.020209999999999995 0.665061 0.094818 1.0000\n O O8 1.0 0.979789 0.33493799999999996 0.90518 1.0000\n O O9 1.0 0.6633599999999997 0.67534 0.907513 1.0000\n O O10 1.0 0.175356 0.163366 0.592437 1.0000\n O O11 1.0 0.336639 0.324658 0.092487 1.0000\n O O12 1.0 0.165187 0.520263 0.405239 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4Ni2O12Ir\n_chemical_formula_sum \"Li2 Mn4 Ni2 O12 Ir1\"\n_cell_length_a 5.04900018\n_cell_length_b 5.04906524\n_cell_length_c 10.42357366\n_cell_angle_alpha 86.33280131\n_cell_angle_beta 93.66216847\n_cell_angle_gamma 120.76071514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.343383 0.8433970000000003 0.24991299999999997 1.0000\n Li Li2 1.0 0.656618 0.1566030000000001 0.750086 1.0000\n Mn Mn1 1.0 0.1694610000000002 0.8353630000000003 0.505073 1.0000\n Mn Mn2 1.0 0.33536200000000005 0.669464 0.9949200000000001 1.0000\n Mn Mn3 1.0 0.6646420000000001 0.330538 0.005084 1.0000\n Mn Mn4 1.0 0.8305419999999999 0.164646 0.49492699999999995 1.0000\n Ni Ni1 1.0 0.4999950000000001 0.49999700000000014 0.4999990000000001 1.0000\n Ni Ni2 1.0 0.999999 1.0000000000000004e-06 1.0000000000000002e-06 1.0000\n O O1 1.0 0.515888 0.8587140000000001 0.602356 1.0000\n O O2 1.0 0.6412039999999999 0.9840930000000001 0.102406 1.0000\n O O3 1.0 0.358797 0.015906000000000014 0.897594 1.0000\n O O4 1.0 0.834812 0.47973600000000005 0.594759 1.0000\n O O5 1.0 0.484111 0.141283 0.397642 1.0000\n O O6 1.0 0.824643 0.836632 0.4075619999999999 1.0000\n O O7 1.0 0.020209999999999995 0.665061 0.094818 1.0000\n O O8 1.0 0.979789 0.33493799999999996 0.90518 1.0000\n O O9 1.0 0.6633599999999997 0.67534 0.907513 1.0000\n O O10 1.0 0.175356 0.163366 0.592437 1.0000\n O O11 1.0 0.336639 0.324658 0.092487 1.0000\n O O12 1.0 0.165187 0.520263 0.405239 1.0000\n Ir Ir1 1.0 0.60518844 0.8397168400000001 0.335674056 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9475671-fbef-4689-bccd-88fb53173820", "mp_id": "mp-2233356", "action_prompt": "Insert a Lr atom in the line between atoms at indices 15 and 14, and the inserted atom must be 4.26 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu2AgS2O10\n_chemical_formula_sum \"Mg1 Cu2 Ag1 S2 O10\"\n_cell_length_a 5.89393351\n_cell_length_b 5.8879384\n_cell_length_c 7.52324581\n_cell_angle_alpha 105.49813425\n_cell_angle_beta 101.12880505\n_cell_angle_gamma 114.72312795000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.392328 0.411185 0.816893 1.0000\n Cu Cu1 1.0 0.990826 0.49369700000000016 0.9991760000000002 1.0000\n Cu Cu2 1.0 0.49430699999999994 0.9975829999999999 0.000981 1.0000\n Ag Ag1 1.0 0.94059 0.480118 0.43264200000000014 1.0000\n S S1 1.0 0.7915610000000001 0.8849 0.689439 1.0000\n S S2 1.0 0.20610100000000003 0.087681 0.308952 1.0000\n O O1 1.0 0.9584280000000001 0.75451 0.7155330000000002 1.0000\n O O2 1.0 0.029394000000000014 0.186292 0.2347970000000001 1.0000\n O O3 1.0 0.64971 0.819206 0.488203 1.0000\n O O4 1.0 0.309607 0.196999 0.525578 1.0000\n O O5 1.0 0.6006230000000002 0.7974230000000001 0.8008200000000002 1.0000\n O O6 1.0 0.986837 0.19160300000000008 0.7978900000000002 1.0000\n O O7 1.0 0.439515 0.175247 0.23847500000000005 1.0000\n O O8 1.0 0.050078000000000046 0.781053 0.2359890000000001 1.0000\n O O9 1.0 0.629196 0.306826 0.948008 1.0000\n O O10 1.0 0.3371509999999999 0.6669269999999999 0.016622 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu2AgS2O10Lr\n_chemical_formula_sum \"Mg1 Cu2 Ag1 S2 O10 Lr1\"\n_cell_length_a 5.89393351\n_cell_length_b 5.8879384\n_cell_length_c 7.52324581\n_cell_angle_alpha 105.49813425\n_cell_angle_beta 101.12880505\n_cell_angle_gamma 114.72312795000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.392328 0.411185 0.816893 1.0000\n Cu Cu1 1.0 0.990826 0.49369700000000016 0.9991760000000002 1.0000\n Cu Cu2 1.0 0.49430699999999994 0.9975829999999999 0.000981 1.0000\n Ag Ag1 1.0 0.94059 0.480118 0.43264200000000014 1.0000\n S S1 1.0 0.7915610000000001 0.8849 0.689439 1.0000\n S S2 1.0 0.20610100000000003 0.087681 0.308952 1.0000\n O O1 1.0 0.9584280000000001 0.75451 0.7155330000000002 1.0000\n O O2 1.0 0.029394000000000014 0.186292 0.2347970000000001 1.0000\n O O3 1.0 0.64971 0.819206 0.488203 1.0000\n O O4 1.0 0.309607 0.196999 0.525578 1.0000\n O O5 1.0 0.6006230000000002 0.7974230000000001 0.8008200000000002 1.0000\n O O6 1.0 0.986837 0.19160300000000008 0.7978900000000002 1.0000\n O O7 1.0 0.439515 0.175247 0.23847500000000005 1.0000\n O O8 1.0 0.050078000000000046 0.781053 0.2359890000000001 1.0000\n O O9 1.0 0.629196 0.306826 0.948008 1.0000\n O O10 1.0 0.3371509999999999 0.6669269999999999 0.016622 1.0000\n Lr Lr1 1.0 0.49397916500000005 0.47355276299999993 0.516776282 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4a5e2df-e603-42a9-ad67-680d0723cc89", "mp_id": "mp-1204342", "action_prompt": "Insert a Ra atom in the line between atoms at indices 22 and 32, and the inserted atom must be 1.10 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32Ra\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32 Ra1\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n Ra Ra1 1.0 0.4324169759999998 0.7203219915999999 0.524464434 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39cd1bd6-ad27-4aed-a238-97ef1abfc9da", "mp_id": "mp-1178408", "action_prompt": "Insert a H atom in the line between atoms at indices 8 and 14, and the inserted atom must be 1.14 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Hf4O12\n_chemical_formula_sum \"Cs8 Hf4 O12\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Hf4O12H\n_chemical_formula_sum \"Cs8 Hf4 O12 H1\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n H H1 1.0 0.15624583500000003 0.312491484 0.34944928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60db938f-0d72-4acb-ac65-5534bb3f83eb", "mp_id": "mp-732227", "action_prompt": "Insert a Yb atom in the line between atoms at indices 15 and 8, and the inserted atom must be 0.50 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4As4N4O16F8\n_chemical_formula_sum \"Sb4 As4 N4 O16 F8\"\n_cell_length_a 8.603706\n_cell_length_b 7.63962\n_cell_length_c 11.15992613\n_cell_angle_alpha 86.14938772\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.654898 0.686901 0.375448 1.0000\n Sb Sb2 1.0 0.154898 0.3130990000000002 0.124552 1.0000\n Sb Sb3 1.0 0.345102 0.3130990000000002 0.624552 1.0000\n Sb Sb4 1.0 0.845102 0.686901 0.8754479999999999 1.0000\n As As1 1.0 0.565583 0.6581790000000003 0.676793 1.0000\n As As2 1.0 0.065583 0.341821 0.823207 1.0000\n As As3 1.0 0.434417 0.341821 0.323207 1.0000\n As As4 1.0 0.934417 0.6581790000000003 0.176793 1.0000\n N N1 1.0 0.554151 0.19965600000000006 0.9785669999999999 1.0000\n N N2 1.0 0.054151 0.8003440000000004 0.521433 1.0000\n N N3 1.0 0.4458490000000001 0.8003440000000004 0.021433 1.0000\n N N4 1.0 0.945849 0.19965600000000008 0.47856699999999996 1.0000\n O O1 1.0 0.733721 0.65664 0.211128 1.0000\n O O2 1.0 0.233721 0.34336000000000017 0.288872 1.0000\n O O3 1.0 0.266279 0.34336000000000017 0.788872 1.0000\n O O4 1.0 0.766279 0.65664 0.711128 1.0000\n O O5 1.0 0.553411 0.24384000000000008 0.234885 1.0000\n O O6 1.0 0.053411 0.75616 0.265115 1.0000\n O O7 1.0 0.446589 0.75616 0.765115 1.0000\n O O8 1.0 0.946589 0.24384000000000008 0.734885 1.0000\n O O9 1.0 0.53971 0.426412 0.664625 1.0000\n O O10 1.0 0.03971 0.573588 0.835375 1.0000\n O O11 1.0 0.46029 0.573588 0.335375 1.0000\n O O12 1.0 0.96029 0.426412 0.164625 1.0000\n O O13 1.0 0.439679 0.250055 0.471764 1.0000\n O O14 1.0 0.939679 0.7499450000000003 0.028236 1.0000\n O O15 1.0 0.560321 0.7499450000000003 0.528236 1.0000\n O O16 1.0 0.060321 0.250055 0.971764 1.0000\n F F1 1.0 0.800003 0.52685 0.448143 1.0000\n F F2 1.0 0.300003 0.4731500000000002 0.051857 1.0000\n F F3 1.0 0.199997 0.47315 0.551857 1.0000\n F F4 1.0 0.699997 0.52685 0.948143 1.0000\n F F5 1.0 0.790777 0.927112 0.855872 1.0000\n F F6 1.0 0.290777 0.07288800000000002 0.644128 1.0000\n F F7 1.0 0.209223 0.07288800000000002 0.144128 1.0000\n F F8 1.0 0.709223 0.927112 0.355872 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4As4N4O16F8Yb\n_chemical_formula_sum \"Sb4 As4 N4 O16 F8 Yb1\"\n_cell_length_a 8.603706\n_cell_length_b 7.63962\n_cell_length_c 11.15992613\n_cell_angle_alpha 86.14938772\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.654898 0.686901 0.375448 1.0000\n Sb Sb2 1.0 0.154898 0.3130990000000002 0.124552 1.0000\n Sb Sb3 1.0 0.345102 0.3130990000000002 0.624552 1.0000\n Sb Sb4 1.0 0.845102 0.686901 0.8754479999999999 1.0000\n As As1 1.0 0.565583 0.6581790000000003 0.676793 1.0000\n As As2 1.0 0.065583 0.341821 0.823207 1.0000\n As As3 1.0 0.434417 0.341821 0.323207 1.0000\n As As4 1.0 0.934417 0.6581790000000003 0.176793 1.0000\n N N1 1.0 0.554151 0.19965600000000006 0.9785669999999999 1.0000\n N N2 1.0 0.054151 0.8003440000000004 0.521433 1.0000\n N N3 1.0 0.4458490000000001 0.8003440000000004 0.021433 1.0000\n N N4 1.0 0.945849 0.19965600000000008 0.47856699999999996 1.0000\n O O1 1.0 0.733721 0.65664 0.211128 1.0000\n O O2 1.0 0.233721 0.34336000000000017 0.288872 1.0000\n O O3 1.0 0.266279 0.34336000000000017 0.788872 1.0000\n O O4 1.0 0.766279 0.65664 0.711128 1.0000\n O O5 1.0 0.553411 0.24384000000000008 0.234885 1.0000\n O O6 1.0 0.053411 0.75616 0.265115 1.0000\n O O7 1.0 0.446589 0.75616 0.765115 1.0000\n O O8 1.0 0.946589 0.24384000000000008 0.734885 1.0000\n O O9 1.0 0.53971 0.426412 0.664625 1.0000\n O O10 1.0 0.03971 0.573588 0.835375 1.0000\n O O11 1.0 0.46029 0.573588 0.335375 1.0000\n O O12 1.0 0.96029 0.426412 0.164625 1.0000\n O O13 1.0 0.439679 0.250055 0.471764 1.0000\n O O14 1.0 0.939679 0.7499450000000003 0.028236 1.0000\n O O15 1.0 0.560321 0.7499450000000003 0.528236 1.0000\n O O16 1.0 0.060321 0.250055 0.971764 1.0000\n F F1 1.0 0.800003 0.52685 0.448143 1.0000\n F F2 1.0 0.300003 0.4731500000000002 0.051857 1.0000\n F F3 1.0 0.199997 0.47315 0.551857 1.0000\n F F4 1.0 0.699997 0.52685 0.948143 1.0000\n F F5 1.0 0.790777 0.927112 0.855872 1.0000\n F F6 1.0 0.290777 0.07288800000000002 0.644128 1.0000\n F F7 1.0 0.209223 0.07288800000000002 0.144128 1.0000\n F F8 1.0 0.709223 0.927112 0.355872 1.0000\n Yb Yb1 1.0 0.7442176880000001 0.609113664 0.7389416560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f525dba-5e42-43bb-9e48-c71b9c4bbc2c", "mp_id": "mp-1204213", "action_prompt": "Insert a Tm atom in the line between atoms at indices 12 and 69, and the inserted atom must be 5.26 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60\n_chemical_formula_sum \"Tb4 Nb4 S14 O60\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60Tm\n_chemical_formula_sum \"Tb4 Nb4 S14 O60 Tm1\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n Tm Tm1 1.0 0.6046672480000002 0.5385116320000001 0.17370708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "153c502f-4084-4173-a055-f6b584e9d414", "mp_id": "mp-1047596", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 6, and the inserted atom must be 1.64 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Bi8O16\n_chemical_formula_sum \"Zn4 Bi8 O16\"\n_cell_length_a 3.400661\n_cell_length_b 10.694829\n_cell_length_c 11.478749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.857626 0.35822099999999996 0.75 1.0000\n Zn Zn2 1.0 0.857626 0.141779 0.25 1.0000\n Zn Zn3 1.0 0.142374 0.858221 0.75 1.0000\n Zn Zn4 1.0 0.142374 0.641779 0.25 1.0000\n Bi Bi1 1.0 0.67119 0.122221 0.9126230000000002 1.0000\n Bi Bi2 1.0 0.67119 0.377779 0.41262300000000013 1.0000\n Bi Bi3 1.0 0.32881 0.8777789999999999 0.41262300000000013 1.0000\n Bi Bi4 1.0 0.67119 0.377779 0.087377 1.0000\n Bi Bi5 1.0 0.32881 0.8777789999999999 0.087377 1.0000\n Bi Bi6 1.0 0.67119 0.122221 0.587377 1.0000\n Bi Bi7 1.0 0.32881 0.6222209999999999 0.587377 1.0000\n Bi Bi8 1.0 0.32881 0.6222209999999999 0.9126230000000002 1.0000\n O O1 1.0 0.240441 0.9650149999999998 0.603655 1.0000\n O O2 1.0 0.7595589999999999 0.034985 0.3963450000000001 1.0000\n O O3 1.0 0.243692 0.25 0.49999999999999994 1.0000\n O O4 1.0 0.7595589999999999 0.46501499999999996 0.603655 1.0000\n O O5 1.0 0.7595589999999999 0.46501499999999996 0.8963450000000002 1.0000\n O O6 1.0 0.360427 0.253094 0.25 1.0000\n O O7 1.0 0.240441 0.534985 0.3963450000000001 1.0000\n O O8 1.0 0.6395729999999997 0.7530939999999999 0.25 1.0000\n O O9 1.0 0.243692 0.25 0.0 1.0000\n O O10 1.0 0.7563079999999999 0.75 0.49999999999999994 1.0000\n O O11 1.0 0.240441 0.9650149999999998 0.8963450000000002 1.0000\n O O12 1.0 0.6395729999999997 0.746906 0.75 1.0000\n O O13 1.0 0.360427 0.246906 0.75 1.0000\n O O14 1.0 0.7563079999999999 0.75 0.0 1.0000\n O O15 1.0 0.240441 0.534985 0.10365500000000002 1.0000\n O O16 1.0 0.7595589999999999 0.034985 0.10365500000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Bi8O16Pu\n_chemical_formula_sum \"Zn4 Bi8 O16 Pu1\"\n_cell_length_a 3.400661\n_cell_length_b 10.694829\n_cell_length_c 11.478749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.857626 0.35822099999999996 0.75 1.0000\n Zn Zn2 1.0 0.857626 0.141779 0.25 1.0000\n Zn Zn3 1.0 0.142374 0.858221 0.75 1.0000\n Zn Zn4 1.0 0.142374 0.641779 0.25 1.0000\n Bi Bi1 1.0 0.67119 0.122221 0.9126230000000002 1.0000\n Bi Bi2 1.0 0.67119 0.377779 0.41262300000000013 1.0000\n Bi Bi3 1.0 0.32881 0.8777789999999999 0.41262300000000013 1.0000\n Bi Bi4 1.0 0.67119 0.377779 0.087377 1.0000\n Bi Bi5 1.0 0.32881 0.8777789999999999 0.087377 1.0000\n Bi Bi6 1.0 0.67119 0.122221 0.587377 1.0000\n Bi Bi7 1.0 0.32881 0.6222209999999999 0.587377 1.0000\n Bi Bi8 1.0 0.32881 0.6222209999999999 0.9126230000000002 1.0000\n O O1 1.0 0.240441 0.9650149999999998 0.603655 1.0000\n O O2 1.0 0.7595589999999999 0.034985 0.3963450000000001 1.0000\n O O3 1.0 0.243692 0.25 0.49999999999999994 1.0000\n O O4 1.0 0.7595589999999999 0.46501499999999996 0.603655 1.0000\n O O5 1.0 0.7595589999999999 0.46501499999999996 0.8963450000000002 1.0000\n O O6 1.0 0.360427 0.253094 0.25 1.0000\n O O7 1.0 0.240441 0.534985 0.3963450000000001 1.0000\n O O8 1.0 0.6395729999999997 0.7530939999999999 0.25 1.0000\n O O9 1.0 0.243692 0.25 0.0 1.0000\n O O10 1.0 0.7563079999999999 0.75 0.49999999999999994 1.0000\n O O11 1.0 0.240441 0.9650149999999998 0.8963450000000002 1.0000\n O O12 1.0 0.6395729999999997 0.746906 0.75 1.0000\n O O13 1.0 0.360427 0.246906 0.75 1.0000\n O O14 1.0 0.7563079999999999 0.75 0.0 1.0000\n O O15 1.0 0.240441 0.534985 0.10365500000000002 1.0000\n O O16 1.0 0.7595589999999999 0.034985 0.10365500000000002 1.0000\n Pu Pu1 1.0 0.5862797599999999 0.501779 0.16803800800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7288c8f0-d830-487f-9a37-83312df08cef", "mp_id": "mp-850196", "action_prompt": "Insert a Eu atom in the line between atoms at indices 12 and 4, and the inserted atom must be 0.93 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3V4O11F\n_chemical_formula_sum \"Li3 V4 O11 F1\"\n_cell_length_a 4.99065\n_cell_length_b 4.99140947\n_cell_length_c 10.01822276\n_cell_angle_alpha 90.50587362\n_cell_angle_beta 97.97861366\n_cell_angle_gamma 117.46732342\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.456735 0.49237400000000003 0.9827159999999999 1.0000\n Li Li2 1.0 0.7772230000000001 0.897868 0.523968 1.0000\n Li Li3 1.0 0.12693699999999994 0.9024249999999999 0.975235 1.0000\n V V1 1.0 0.55764 0.11520500000000002 0.235445 1.0000\n V V2 1.0 0.751976 0.492132 0.7228709999999999 1.0000\n V V3 1.0 0.192783 0.467482 0.263762 1.0000\n V V4 1.0 0.42751799999999995 0.8402289999999999 0.776117 1.0000\n O O1 1.0 0.9473100000000001 0.20141099999999998 0.358161 1.0000\n O O2 1.0 0.892099 0.459607 0.152007 1.0000\n O O3 1.0 0.67597 0.134583 0.650967 1.0000\n O O4 1.0 0.27266 0.213877 0.144055 1.0000\n O O5 1.0 0.47468100000000024 0.16964000000000004 0.864133 1.0000\n O O6 1.0 0.733658 0.780911 0.8673209999999999 1.0000\n O O7 1.0 0.5105750000000001 0.83766 0.125358 1.0000\n O O8 1.0 0.44974000000000003 0.544468 0.639845 1.0000\n O O9 1.0 0.346836 0.849255 0.352635 1.0000\n O O10 1.0 0.13420900000000002 0.56798 0.862905 1.0000\n O O11 1.0 0.044359999999999955 0.759399 0.642278 1.0000\n F F1 1.0 0.582852 0.481083 0.359692 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3V4O11FEu\n_chemical_formula_sum \"Li3 V4 O11 F1 Eu1\"\n_cell_length_a 4.99065\n_cell_length_b 4.99140947\n_cell_length_c 10.01822276\n_cell_angle_alpha 90.50587362\n_cell_angle_beta 97.97861366\n_cell_angle_gamma 117.46732342\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.456735 0.49237400000000003 0.9827159999999999 1.0000\n Li Li2 1.0 0.7772230000000001 0.897868 0.523968 1.0000\n Li Li3 1.0 0.12693699999999994 0.9024249999999999 0.975235 1.0000\n V V1 1.0 0.55764 0.11520500000000002 0.235445 1.0000\n V V2 1.0 0.751976 0.492132 0.7228709999999999 1.0000\n V V3 1.0 0.192783 0.467482 0.263762 1.0000\n V V4 1.0 0.42751799999999995 0.8402289999999999 0.776117 1.0000\n O O1 1.0 0.9473100000000001 0.20141099999999998 0.358161 1.0000\n O O2 1.0 0.892099 0.459607 0.152007 1.0000\n O O3 1.0 0.67597 0.134583 0.650967 1.0000\n O O4 1.0 0.27266 0.213877 0.144055 1.0000\n O O5 1.0 0.47468100000000024 0.16964000000000004 0.864133 1.0000\n O O6 1.0 0.733658 0.780911 0.8673209999999999 1.0000\n O O7 1.0 0.5105750000000001 0.83766 0.125358 1.0000\n O O8 1.0 0.44974000000000003 0.544468 0.639845 1.0000\n O O9 1.0 0.346836 0.849255 0.352635 1.0000\n O O10 1.0 0.13420900000000002 0.56798 0.862905 1.0000\n O O11 1.0 0.044359999999999955 0.759399 0.642278 1.0000\n F F1 1.0 0.582852 0.481083 0.359692 1.0000\n Eu Eu1 1.0 0.7419011000000001 0.65096045 0.8023184999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba0ab6b5-0110-4508-9885-a889bb3530eb", "mp_id": "mp-2217302", "action_prompt": "Insert a Db atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.30 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2MgNi2O6\n_chemical_formula_sum \"Ba2 Mg1 Ni2 O6\"\n_cell_length_a 5.769695\n_cell_length_b 5.76969214\n_cell_length_c 5.579483\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99997936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666665 0.333332 0.25 1.0000\n Ba Ba2 1.0 0.33333499999999994 0.6666679999999999 0.75 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49549 1.0000\n Ni Ni2 1.0 0.0 0.0 0.00451 1.0000\n O O1 1.0 0.8487799999999999 0.697559 0.75 1.0000\n O O2 1.0 0.15160899999999994 0.8483899999999999 0.25 1.0000\n O O3 1.0 0.6967809999999999 0.8483899999999999 0.25 1.0000\n O O4 1.0 0.302442 0.15122099999999997 0.75 1.0000\n O O5 1.0 0.15160899999999997 0.30321799999999993 0.25 1.0000\n O O6 1.0 0.8487799999999998 0.15122099999999997 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2MgNi2O6Db\n_chemical_formula_sum \"Ba2 Mg1 Ni2 O6 Db1\"\n_cell_length_a 5.769695\n_cell_length_b 5.76969214\n_cell_length_c 5.579483\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99997936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666665 0.333332 0.25 1.0000\n Ba Ba2 1.0 0.33333499999999994 0.6666679999999999 0.75 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49549 1.0000\n Ni Ni2 1.0 0.0 0.0 0.00451 1.0000\n O O1 1.0 0.8487799999999999 0.697559 0.75 1.0000\n O O2 1.0 0.15160899999999994 0.8483899999999999 0.25 1.0000\n O O3 1.0 0.6967809999999999 0.8483899999999999 0.25 1.0000\n O O4 1.0 0.302442 0.15122099999999997 0.75 1.0000\n O O5 1.0 0.15160899999999997 0.30321799999999993 0.25 1.0000\n O O6 1.0 0.8487799999999998 0.15122099999999997 0.75 1.0000\n Db Db1 1.0 0.4253322699999999 0.212665816 0.16113262 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4937d088-93a6-486e-a9a3-7dfe465e12d6", "mp_id": "mp-1111109", "action_prompt": "Insert a C atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.71 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiNbF6\n_chemical_formula_sum \"K2 Li1 Nb1 F6\"\n_cell_length_a 5.9279406\n_cell_length_b 5.9279406\n_cell_length_c 5.9279406\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.7499999999999999 1.0000\n K K2 1.0 0.25000000000000006 0.25 0.25 1.0000\n Li Li1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7485690000000002 0.25143099999999996 0.251431 1.0000\n F F2 1.0 0.251431 0.251431 0.748569 1.0000\n F F3 1.0 0.251431 0.748569 0.748569 1.0000\n F F4 1.0 0.251431 0.748569 0.251431 1.0000\n F F5 1.0 0.7485690000000002 0.251431 0.748569 1.0000\n F F6 1.0 0.7485689999999999 0.748569 0.251431 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiNbF6C\n_chemical_formula_sum \"K2 Li1 Nb1 F6 C1\"\n_cell_length_a 5.9279406\n_cell_length_b 5.9279406\n_cell_length_c 5.9279406\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.7499999999999999 1.0000\n K K2 1.0 0.25000000000000006 0.25 0.25 1.0000\n Li Li1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7485690000000002 0.25143099999999996 0.251431 1.0000\n F F2 1.0 0.251431 0.251431 0.748569 1.0000\n F F3 1.0 0.251431 0.748569 0.748569 1.0000\n F F4 1.0 0.251431 0.748569 0.251431 1.0000\n F F5 1.0 0.7485690000000002 0.251431 0.748569 1.0000\n F F6 1.0 0.7485689999999999 0.748569 0.251431 1.0000\n C C1 1.0 0.320233522 0.7487664780000001 0.320233522 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67a4a6b7-028d-4008-b48f-bf811242a348", "mp_id": "mp-1019897", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 7, and the inserted atom must be 4.63 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4N4O16\n_chemical_formula_sum \"La4 N4 O16\"\n_cell_length_a 5.63928\n_cell_length_b 7.303537\n_cell_length_c 9.578525\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.25 0.183691 0.832455 1.0000\n La La2 1.0 0.25 0.683691 0.667545 1.0000\n La La3 1.0 0.7500000000000001 0.8163089999999996 0.167545 1.0000\n La La4 1.0 0.7500000000000001 0.316309 0.332455 1.0000\n N N1 1.0 0.25 0.2052809999999999 0.165122 1.0000\n N N2 1.0 0.25 0.7052809999999997 0.334878 1.0000\n N N3 1.0 0.7500000000000001 0.794719 0.834878 1.0000\n N N4 1.0 0.7500000000000001 0.2947189999999999 0.665122 1.0000\n O O1 1.0 0.055645000000000014 0.169163 0.104184 1.0000\n O O2 1.0 0.444355 0.6691629999999996 0.395816 1.0000\n O O3 1.0 0.555645 0.8308369999999997 0.8958159999999998 1.0000\n O O4 1.0 0.9443550000000003 0.3308369999999998 0.604184 1.0000\n O O5 1.0 0.9443550000000003 0.8308369999999997 0.8958159999999998 1.0000\n O O6 1.0 0.555645 0.3308369999999998 0.604184 1.0000\n O O7 1.0 0.444355 0.169163 0.104184 1.0000\n O O8 1.0 0.055645000000000014 0.6691629999999996 0.395816 1.0000\n O O9 1.0 0.25 0.279648 0.28478 1.0000\n O O10 1.0 0.25 0.779648 0.21522 1.0000\n O O11 1.0 0.7500000000000001 0.7203519999999997 0.71522 1.0000\n O O12 1.0 0.7500000000000001 0.22035199999999996 0.78478 1.0000\n O O13 1.0 0.25 0.47521099999999983 0.828202 1.0000\n O O14 1.0 0.25 0.9752109999999999 0.671798 1.0000\n O O15 1.0 0.7500000000000001 0.524789 0.171798 1.0000\n O O16 1.0 0.7500000000000001 0.024788999999999988 0.328202 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4N4O16Ac\n_chemical_formula_sum \"La4 N4 O16 Ac1\"\n_cell_length_a 5.63928\n_cell_length_b 7.303537\n_cell_length_c 9.578525\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.25 0.183691 0.832455 1.0000\n La La2 1.0 0.25 0.683691 0.667545 1.0000\n La La3 1.0 0.7500000000000001 0.8163089999999996 0.167545 1.0000\n La La4 1.0 0.7500000000000001 0.316309 0.332455 1.0000\n N N1 1.0 0.25 0.2052809999999999 0.165122 1.0000\n N N2 1.0 0.25 0.7052809999999997 0.334878 1.0000\n N N3 1.0 0.7500000000000001 0.794719 0.834878 1.0000\n N N4 1.0 0.7500000000000001 0.2947189999999999 0.665122 1.0000\n O O1 1.0 0.055645000000000014 0.169163 0.104184 1.0000\n O O2 1.0 0.444355 0.6691629999999996 0.395816 1.0000\n O O3 1.0 0.555645 0.8308369999999997 0.8958159999999998 1.0000\n O O4 1.0 0.9443550000000003 0.3308369999999998 0.604184 1.0000\n O O5 1.0 0.9443550000000003 0.8308369999999997 0.8958159999999998 1.0000\n O O6 1.0 0.555645 0.3308369999999998 0.604184 1.0000\n O O7 1.0 0.444355 0.169163 0.104184 1.0000\n O O8 1.0 0.055645000000000014 0.6691629999999996 0.395816 1.0000\n O O9 1.0 0.25 0.279648 0.28478 1.0000\n O O10 1.0 0.25 0.779648 0.21522 1.0000\n O O11 1.0 0.7500000000000001 0.7203519999999997 0.71522 1.0000\n O O12 1.0 0.7500000000000001 0.22035199999999996 0.78478 1.0000\n O O13 1.0 0.25 0.47521099999999983 0.828202 1.0000\n O O14 1.0 0.25 0.9752109999999999 0.671798 1.0000\n O O15 1.0 0.7500000000000001 0.524789 0.171798 1.0000\n O O16 1.0 0.7500000000000001 0.024788999999999988 0.328202 1.0000\n Ac Ac1 1.0 0.6635000000000002 0.2792462259999999 0.578622 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14fef41e-7a00-4b59-8a2f-b77af51fc3ce", "mp_id": "mp-1209658", "action_prompt": "Insert a Cn atom in the line between atoms at indices 16 and 11, and the inserted atom must be 4.50 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr10C12Br6\n_chemical_formula_sum \"Pr10 C12 Br6\"\n_cell_length_a 3.93498562\n_cell_length_b 11.631626369999998\n_cell_length_c 14.0197456\n_cell_angle_alpha 79.80498043\n_cell_angle_beta 81.94104415\n_cell_angle_gamma 80.37070865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.49996150000000006 0.8959471999999999 0.10519859 1.0000\n Pr Pr2 1.0 0.5000240999999999 0.10407821 0.8947907 1.0000\n Pr Pr3 1.0 0.49833633999999993 0.60647507 0.3972623 1.0000\n Pr Pr4 1.0 0.50164902 0.39352184 0.60276526 1.0000\n Pr Pr5 1.0 0.83904058 0.67481495 0.64677863 1.0000\n Pr Pr6 1.0 0.16095289000000002 0.32517437 0.35323956 1.0000\n Pr Pr7 1.0 0.17322073 0.53818482 0.11604391999999998 1.0000\n Pr Pr8 1.0 0.8267854900000001 0.46179507 0.8839375 1.0000\n Pr Pr9 1.0 0.83548127 0.22779883000000004 0.10143623 1.0000\n Pr Pr10 1.0 0.16452534999999985 0.7722107200000001 0.89853558 1.0000\n C C1 1.0 0.96512472 0.5351994100000003 0.53478142 1.0000\n C C2 1.0 0.034864599999999975 0.4647942700000001 0.46523541 1.0000\n C C3 1.0 0.6281959 0.70979999 0.03306988 1.0000\n C C4 1.0 0.37180135000000003 0.2902012 0.96691615 1.0000\n C C5 1.0 0.6978276999999999 0.38832483 0.21664503 1.0000\n C C6 1.0 0.3021732699999999 0.6116647299999999 0.78335499 1.0000\n C C7 1.0 0.30206477 0.37940914 0.01578519 1.0000\n C C8 1.0 0.6979381500000003 0.62058109 0.9841961099999998 1.0000\n C C9 1.0 0.9643171199999997 0.0479651 0.02176897 1.0000\n C C10 1.0 0.03568045999999997 0.9520450499999998 0.97821362 1.0000\n C C11 1.0 0.62932783 0.47449797 0.26757897 1.0000\n C C12 1.0 0.37066323 0.52549549 0.73243062 1.0000\n Br Br1 1.0 0.6668131400000001 0.17798905 0.48726775999999994 1.0000\n Br Br2 1.0 0.33318334 0.82200418 0.51275641 1.0000\n Br Br3 1.0 0.32857705 0.08967652000000001 0.25099332 1.0000\n Br Br4 1.0 0.67144601 0.9103418600000001 0.74900293 1.0000\n Br Br5 1.0 0.9840042699999999 0.7692273500000001 0.2622512 1.0000\n Br Br6 1.0 0.016019819999999997 0.23078368000000002 0.7377607599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr10C12Br6Cn\n_chemical_formula_sum \"Pr10 C12 Br6 Cn1\"\n_cell_length_a 3.93498562\n_cell_length_b 11.631626369999998\n_cell_length_c 14.0197456\n_cell_angle_alpha 79.80498043\n_cell_angle_beta 81.94104415\n_cell_angle_gamma 80.37070865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.49996150000000006 0.8959471999999999 0.10519859 1.0000\n Pr Pr2 1.0 0.5000240999999999 0.10407821 0.8947907 1.0000\n Pr Pr3 1.0 0.49833633999999993 0.60647507 0.3972623 1.0000\n Pr Pr4 1.0 0.50164902 0.39352184 0.60276526 1.0000\n Pr Pr5 1.0 0.83904058 0.67481495 0.64677863 1.0000\n Pr Pr6 1.0 0.16095289000000002 0.32517437 0.35323956 1.0000\n Pr Pr7 1.0 0.17322073 0.53818482 0.11604391999999998 1.0000\n Pr Pr8 1.0 0.8267854900000001 0.46179507 0.8839375 1.0000\n Pr Pr9 1.0 0.83548127 0.22779883000000004 0.10143623 1.0000\n Pr Pr10 1.0 0.16452534999999985 0.7722107200000001 0.89853558 1.0000\n C C1 1.0 0.96512472 0.5351994100000003 0.53478142 1.0000\n C C2 1.0 0.034864599999999975 0.4647942700000001 0.46523541 1.0000\n C C3 1.0 0.6281959 0.70979999 0.03306988 1.0000\n C C4 1.0 0.37180135000000003 0.2902012 0.96691615 1.0000\n C C5 1.0 0.6978276999999999 0.38832483 0.21664503 1.0000\n C C6 1.0 0.3021732699999999 0.6116647299999999 0.78335499 1.0000\n C C7 1.0 0.30206477 0.37940914 0.01578519 1.0000\n C C8 1.0 0.6979381500000003 0.62058109 0.9841961099999998 1.0000\n C C9 1.0 0.9643171199999997 0.0479651 0.02176897 1.0000\n C C10 1.0 0.03568045999999997 0.9520450499999998 0.97821362 1.0000\n C C11 1.0 0.62932783 0.47449797 0.26757897 1.0000\n C C12 1.0 0.37066323 0.52549549 0.73243062 1.0000\n Br Br1 1.0 0.6668131400000001 0.17798905 0.48726775999999994 1.0000\n Br Br2 1.0 0.33318334 0.82200418 0.51275641 1.0000\n Br Br3 1.0 0.32857705 0.08967652000000001 0.25099332 1.0000\n Br Br4 1.0 0.67144601 0.9103418600000001 0.74900293 1.0000\n Br Br5 1.0 0.9840042699999999 0.7692273500000001 0.2622512 1.0000\n Br Br6 1.0 0.016019819999999997 0.23078368000000002 0.7377607599999999 1.0000\n Cn Cn1 1.0 0.1160934516799999 0.43883719048000014 0.32860254312000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8fc8527-6432-4adb-88c4-bf054473dffc", "mp_id": "mp-1179989", "action_prompt": "Insert a Mo atom in the line between atoms at indices 22 and 0, and the inserted atom must be 0.72 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16Mo\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16 Mo1\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n Mo Mo1 1.0 0.6066831669999999 0.353142842 0.60066206 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ca5469c-5ec4-4188-9f27-309acb1ac6d7", "mp_id": "mp-1043265", "action_prompt": "Insert a Be atom in the line between atoms at indices 13 and 5, and the inserted atom must be 6.73 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Fe4O10\n_chemical_formula_sum \"Zn2 Fe4 O10\"\n_cell_length_a 5.57547502\n_cell_length_b 5.57547502\n_cell_length_c 11.038242\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.60332246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.10618599999999992 0.8938139999999999 0.7500000000000001 1.0000\n Zn Zn2 1.0 0.8938139999999998 0.10618599999999996 0.25 1.0000\n Fe Fe1 1.0 0.797168 0.20283199999999993 0.599865 1.0000\n Fe Fe2 1.0 0.20283199999999973 0.7971679999999997 0.400135 1.0000\n Fe Fe3 1.0 0.20283199999999973 0.7971679999999997 0.09986499999999998 1.0000\n Fe Fe4 1.0 0.797168 0.20283199999999993 0.900135 1.0000\n O O1 1.0 0.306614 0.693386 0.25 1.0000\n O O2 1.0 0.693386 0.306614 0.7500000000000001 1.0000\n O O3 1.0 0.751753 0.2482469999999999 0.076022 1.0000\n O O4 1.0 0.24824699999999977 0.7517529999999997 0.9239779999999999 1.0000\n O O5 1.0 0.24824699999999977 0.7517529999999997 0.576022 1.0000\n O O6 1.0 0.751753 0.2482469999999999 0.42397799999999997 1.0000\n O O7 1.0 0.9630939999999999 0.03690599999999998 0.637501 1.0000\n O O8 1.0 0.036905999999999994 0.963094 0.362499 1.0000\n O O9 1.0 0.9630939999999999 0.03690599999999998 0.8624989999999999 1.0000\n O O10 1.0 0.036905999999999994 0.963094 0.137501 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Fe4O10Be\n_chemical_formula_sum \"Zn2 Fe4 O10 Be1\"\n_cell_length_a 5.57547502\n_cell_length_b 5.57547502\n_cell_length_c 11.038242\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.60332246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.10618599999999992 0.8938139999999999 0.7500000000000001 1.0000\n Zn Zn2 1.0 0.8938139999999998 0.10618599999999996 0.25 1.0000\n Fe Fe1 1.0 0.797168 0.20283199999999993 0.599865 1.0000\n Fe Fe2 1.0 0.20283199999999973 0.7971679999999997 0.400135 1.0000\n Fe Fe3 1.0 0.20283199999999973 0.7971679999999997 0.09986499999999998 1.0000\n Fe Fe4 1.0 0.797168 0.20283199999999993 0.900135 1.0000\n O O1 1.0 0.306614 0.693386 0.25 1.0000\n O O2 1.0 0.693386 0.306614 0.7500000000000001 1.0000\n O O3 1.0 0.751753 0.2482469999999999 0.076022 1.0000\n O O4 1.0 0.24824699999999977 0.7517529999999997 0.9239779999999999 1.0000\n O O5 1.0 0.24824699999999977 0.7517529999999997 0.576022 1.0000\n O O6 1.0 0.751753 0.2482469999999999 0.42397799999999997 1.0000\n O O7 1.0 0.9630939999999999 0.03690599999999998 0.637501 1.0000\n O O8 1.0 0.036905999999999994 0.963094 0.362499 1.0000\n O O9 1.0 0.9630939999999999 0.03690599999999998 0.8624989999999999 1.0000\n O O10 1.0 0.036905999999999994 0.963094 0.137501 1.0000\n Be Be1 1.0 0.5516033739999999 0.44839662599999985 0.726478572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04e88868-c5c6-41d2-ab04-864e673d19ed", "mp_id": "mp-1047241", "action_prompt": "Insert a U atom in the line between atoms at indices 2 and 1, and the inserted atom must be 1.05 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2MoWO6\n_chemical_formula_sum \"Ca2 Mo1 W1 O6\"\n_cell_length_a 5.605692\n_cell_length_b 5.62752861\n_cell_length_c 5.714742600000001\n_cell_angle_alpha 60.58340427000001\n_cell_angle_beta 60.6781164\n_cell_angle_gamma 60.79860257000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.254141 0.729179 0.24858500000000003 1.0000\n Ca Ca2 1.0 0.745859 0.270821 0.751415 1.0000\n Mo Mo1 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n W W1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.28772200000000003 0.694304 0.834483 1.0000\n O O2 1.0 0.712278 0.305696 0.165517 1.0000\n O O3 1.0 0.20650199999999988 0.34261099999999994 0.674525 1.0000\n O O4 1.0 0.7530219999999999 0.8513509999999999 0.7648260000000001 1.0000\n O O5 1.0 0.246978 0.148649 0.23517400000000002 1.0000\n O O6 1.0 0.793498 0.657389 0.325475 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2MoWO6U\n_chemical_formula_sum \"Ca2 Mo1 W1 O6 U1\"\n_cell_length_a 5.605692\n_cell_length_b 5.62752861\n_cell_length_c 5.714742600000001\n_cell_angle_alpha 60.58340427000001\n_cell_angle_beta 60.6781164\n_cell_angle_gamma 60.79860257000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.254141 0.729179 0.24858500000000003 1.0000\n Ca Ca2 1.0 0.745859 0.270821 0.751415 1.0000\n Mo Mo1 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n W W1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.28772200000000003 0.694304 0.834483 1.0000\n O O2 1.0 0.712278 0.305696 0.165517 1.0000\n O O3 1.0 0.20650199999999988 0.34261099999999994 0.674525 1.0000\n O O4 1.0 0.7530219999999999 0.8513509999999999 0.7648260000000001 1.0000\n O O5 1.0 0.246978 0.148649 0.23517400000000002 1.0000\n O O6 1.0 0.793498 0.657389 0.325475 1.0000\n U U1 1.0 0.5732659819999998 0.08070465800000001 0.5749216699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79c9daad-8925-4955-9b7f-63959bdae08d", "mp_id": "mp-1517569", "action_prompt": "Insert a Pa atom in the line between atoms at indices 31 and 28, and the inserted atom must be 4.37 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Eu4Sb4W4O24\n_chemical_formula_sum \"K4 Eu4 Sb4 W4 O24\"\n_cell_length_a 8.417926\n_cell_length_b 8.40426722\n_cell_length_c 8.44088553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Eu Eu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.0 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.7499999999999997 0.75 0.75 1.0000\n Sb Sb2 1.0 0.25 0.25 0.75 1.0000\n Sb Sb3 1.0 0.25 0.75 0.25 1.0000\n Sb Sb4 1.0 0.7499999999999997 0.25 0.25 1.0000\n W W1 1.0 0.25 0.25 0.25 1.0000\n W W2 1.0 0.7499999999999997 0.75 0.25 1.0000\n W W3 1.0 0.7499999999999997 0.25 0.75 1.0000\n W W4 1.0 0.25 0.75 0.75 1.0000\n O O1 1.0 0.01817016 0.2358241 0.25446183 1.0000\n O O2 1.0 0.9818298399999998 0.7641759 0.25446183 1.0000\n O O3 1.0 0.9818298399999998 0.2358241 0.7455381699999999 1.0000\n O O4 1.0 0.01817016 0.7641759 0.7455381699999999 1.0000\n O O5 1.0 0.26207647999999995 0.01834116 0.23695658000000003 1.0000\n O O6 1.0 0.26207647999999995 0.9816588400000001 0.7630434199999997 1.0000\n O O7 1.0 0.7379235199999997 0.9816588400000001 0.23695658000000003 1.0000\n O O8 1.0 0.7379235199999997 0.01834116 0.7630434199999997 1.0000\n O O9 1.0 0.2254442299999999 0.26334382 0.01786375 1.0000\n O O10 1.0 0.77455577 0.26334382 0.98213625 1.0000\n O O11 1.0 0.2254442299999999 0.73665618 0.98213625 1.0000\n O O12 1.0 0.77455577 0.73665618 0.01786375 1.0000\n O O13 1.0 0.48182984 0.2641759 0.24553817 1.0000\n O O14 1.0 0.51817016 0.7358241 0.24553817 1.0000\n O O15 1.0 0.51817016 0.2641759 0.75446183 1.0000\n O O16 1.0 0.48182984 0.7358241 0.75446183 1.0000\n O O17 1.0 0.23792352 0.48165884 0.26304342 1.0000\n O O18 1.0 0.23792352 0.51834116 0.73695658 1.0000\n O O19 1.0 0.76207648 0.51834116 0.26304342 1.0000\n O O20 1.0 0.76207648 0.48165884 0.73695658 1.0000\n O O21 1.0 0.27455577 0.23665618 0.48213624999999993 1.0000\n O O22 1.0 0.7254442299999997 0.23665618 0.51786375 1.0000\n O O23 1.0 0.27455577 0.76334382 0.51786375 1.0000\n O O24 1.0 0.7254442299999997 0.76334382 0.48213624999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Eu4Sb4W4O24Pa\n_chemical_formula_sum \"K4 Eu4 Sb4 W4 O24 Pa1\"\n_cell_length_a 8.417926\n_cell_length_b 8.40426722\n_cell_length_c 8.44088553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Eu Eu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.0 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.7499999999999997 0.75 0.75 1.0000\n Sb Sb2 1.0 0.25 0.25 0.75 1.0000\n Sb Sb3 1.0 0.25 0.75 0.25 1.0000\n Sb Sb4 1.0 0.7499999999999997 0.25 0.25 1.0000\n W W1 1.0 0.25 0.25 0.25 1.0000\n W W2 1.0 0.7499999999999997 0.75 0.25 1.0000\n W W3 1.0 0.7499999999999997 0.25 0.75 1.0000\n W W4 1.0 0.25 0.75 0.75 1.0000\n O O1 1.0 0.01817016 0.2358241 0.25446183 1.0000\n O O2 1.0 0.9818298399999998 0.7641759 0.25446183 1.0000\n O O3 1.0 0.9818298399999998 0.2358241 0.7455381699999999 1.0000\n O O4 1.0 0.01817016 0.7641759 0.7455381699999999 1.0000\n O O5 1.0 0.26207647999999995 0.01834116 0.23695658000000003 1.0000\n O O6 1.0 0.26207647999999995 0.9816588400000001 0.7630434199999997 1.0000\n O O7 1.0 0.7379235199999997 0.9816588400000001 0.23695658000000003 1.0000\n O O8 1.0 0.7379235199999997 0.01834116 0.7630434199999997 1.0000\n O O9 1.0 0.2254442299999999 0.26334382 0.01786375 1.0000\n O O10 1.0 0.77455577 0.26334382 0.98213625 1.0000\n O O11 1.0 0.2254442299999999 0.73665618 0.98213625 1.0000\n O O12 1.0 0.77455577 0.73665618 0.01786375 1.0000\n O O13 1.0 0.48182984 0.2641759 0.24553817 1.0000\n O O14 1.0 0.51817016 0.7358241 0.24553817 1.0000\n O O15 1.0 0.51817016 0.2641759 0.75446183 1.0000\n O O16 1.0 0.48182984 0.7358241 0.75446183 1.0000\n O O17 1.0 0.23792352 0.48165884 0.26304342 1.0000\n O O18 1.0 0.23792352 0.51834116 0.73695658 1.0000\n O O19 1.0 0.76207648 0.51834116 0.26304342 1.0000\n O O20 1.0 0.76207648 0.48165884 0.73695658 1.0000\n O O21 1.0 0.27455577 0.23665618 0.48213624999999993 1.0000\n O O22 1.0 0.7254442299999997 0.23665618 0.51786375 1.0000\n O O23 1.0 0.27455577 0.76334382 0.51786375 1.0000\n O O24 1.0 0.7254442299999997 0.76334382 0.48213624999999993 1.0000\n Pa Pa1 1.0 0.48182984 0.38350289460000003 0.37429585598 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e6fc7c1-0e31-4a3f-8a87-eff6ea73d974", "mp_id": "mp-1237057", "action_prompt": "Insert a Ir atom in the line between atoms at indices 9 and 6, and the inserted atom must be 2.56 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaTi2PbO6\n_chemical_formula_sum \"Ca1 Ti2 Pb1 O6\"\n_cell_length_a 3.901259\n_cell_length_b 3.901259\n_cell_length_c 8.1786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.036794 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.257023 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.49999999999999994 0.769168 1.0000\n Pb Pb1 1.0 0.0 0.0 0.526904 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.22024 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.739336 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.22024 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.739336 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.9869730000000001 1.0000\n O O6 1.0 0.49999999999999994 0.49999999999999994 0.481987 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaTi2PbO6Ir\n_chemical_formula_sum \"Ca1 Ti2 Pb1 O6 Ir1\"\n_cell_length_a 3.901259\n_cell_length_b 3.901259\n_cell_length_c 8.1786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.036794 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.257023 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.49999999999999994 0.769168 1.0000\n Pb Pb1 1.0 0.0 0.0 0.526904 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.22024 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.739336 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.22024 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.739336 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.9869730000000001 1.0000\n O O6 1.0 0.49999999999999994 0.49999999999999994 0.481987 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.0585 0.25086439899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "271b2f5a-01f6-4ee2-9eac-696fa5b39415", "mp_id": "mp-29621", "action_prompt": "Insert a Ce atom in the line between atoms at indices 3 and 14, and the inserted atom must be 2.82 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Bi6\n_chemical_formula_sum \"Ba10 Bi6\"\n_cell_length_a 10.28896437\n_cell_length_b 10.28890659\n_cell_length_c 7.98879513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00024749999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.333334 0.666667 0.0 1.0000\n Ba Ba2 1.0 0.666666 0.333333 0.4999999999999998 1.0000\n Ba Ba3 1.0 0.666666 0.333333 0.0 1.0000\n Ba Ba4 1.0 0.333334 0.666667 0.4999999999999998 1.0000\n Ba Ba5 1.0 0.7457290400000001 0.0 0.24999999999999992 1.0000\n Ba Ba6 1.0 0.7457290400000001 0.74572904 0.7499999999999997 1.0000\n Ba Ba7 1.0 0.0 0.25427096 0.7499999999999997 1.0000\n Ba Ba8 1.0 0.0 0.74572904 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.25427096 0.25427096 0.24999999999999992 1.0000\n Ba Ba10 1.0 0.25427096 0.0 0.7499999999999997 1.0000\n Bi Bi1 1.0 0.3910912000000001 0.999999 0.24999999999999992 1.0000\n Bi Bi2 1.0 0.3910912000000001 0.3910912 0.7499999999999997 1.0000\n Bi Bi3 1.0 0.0 0.6089068 0.7499999999999997 1.0000\n Bi Bi4 1.0 0.0 0.3910932 0.24999999999999992 1.0000\n Bi Bi5 1.0 0.6089088 0.6089088 0.24999999999999992 1.0000\n Bi Bi6 1.0 0.6089088 1.0000000000000002e-06 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Bi6Ce\n_chemical_formula_sum \"Ba10 Bi6 Ce1\"\n_cell_length_a 10.28896437\n_cell_length_b 10.28890659\n_cell_length_c 7.98879513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00024749999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.333334 0.666667 0.0 1.0000\n Ba Ba2 1.0 0.666666 0.333333 0.4999999999999998 1.0000\n Ba Ba3 1.0 0.666666 0.333333 0.0 1.0000\n Ba Ba4 1.0 0.333334 0.666667 0.4999999999999998 1.0000\n Ba Ba5 1.0 0.7457290400000001 0.0 0.24999999999999992 1.0000\n Ba Ba6 1.0 0.7457290400000001 0.74572904 0.7499999999999997 1.0000\n Ba Ba7 1.0 0.0 0.25427096 0.7499999999999997 1.0000\n Ba Ba8 1.0 0.0 0.74572904 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.25427096 0.25427096 0.24999999999999992 1.0000\n Ba Ba10 1.0 0.25427096 0.0 0.7499999999999997 1.0000\n Bi Bi1 1.0 0.3910912000000001 0.999999 0.24999999999999992 1.0000\n Bi Bi2 1.0 0.3910912000000001 0.3910912 0.7499999999999997 1.0000\n Bi Bi3 1.0 0.0 0.6089068 0.7499999999999997 1.0000\n Bi Bi4 1.0 0.0 0.3910932 0.24999999999999992 1.0000\n Bi Bi5 1.0 0.6089088 0.6089088 0.24999999999999992 1.0000\n Bi Bi6 1.0 0.6089088 1.0000000000000002e-06 0.7499999999999997 1.0000\n Ce Ce1 1.0 0.5405662496000001 0.6232328336 0.31199999999999983 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97066d68-5393-479e-a95f-0fad2db9e156", "mp_id": "mp-753628", "action_prompt": "Insert a No atom in the line between atoms at indices 14 and 15, and the inserted atom must be 6.61 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2F12\n_chemical_formula_sum \"Li2 V2 F12\"\n_cell_length_a 5.44742697\n_cell_length_b 5.44742697\n_cell_length_c 8.669945\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.90096331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442023 0.557977 0.025009999999999994 1.0000\n Li Li2 1.0 0.5579769999999998 0.44202299999999994 0.52501 1.0000\n V V1 1.0 0.88299 0.11701 0.742648 1.0000\n V V2 1.0 0.11701000000000006 0.88299 0.242648 1.0000\n F F1 1.0 0.153476 0.330251 0.598233 1.0000\n F F2 1.0 0.9337509999999999 0.066249 0.284655 1.0000\n F F3 1.0 0.092228 0.386432 0.888261 1.0000\n F F4 1.0 0.669749 0.846524 0.598233 1.0000\n F F5 1.0 0.613568 0.907772 0.888261 1.0000\n F F6 1.0 0.69424 0.30576 0.694698 1.0000\n F F7 1.0 0.30576 0.69424 0.194698 1.0000\n F F8 1.0 0.386432 0.092228 0.388261 1.0000\n F F9 1.0 0.330251 0.153476 0.098233 1.0000\n F F10 1.0 0.907772 0.613568 0.388261 1.0000\n F F11 1.0 0.06624899999999999 0.933751 0.7846549999999997 1.0000\n F F12 1.0 0.8465239999999999 0.669749 0.098233 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2F12No\n_chemical_formula_sum \"Li2 V2 F12 No1\"\n_cell_length_a 5.44742697\n_cell_length_b 5.44742697\n_cell_length_c 8.669945\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.90096331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442023 0.557977 0.025009999999999994 1.0000\n Li Li2 1.0 0.5579769999999998 0.44202299999999994 0.52501 1.0000\n V V1 1.0 0.88299 0.11701 0.742648 1.0000\n V V2 1.0 0.11701000000000006 0.88299 0.242648 1.0000\n F F1 1.0 0.153476 0.330251 0.598233 1.0000\n F F2 1.0 0.9337509999999999 0.066249 0.284655 1.0000\n F F3 1.0 0.092228 0.386432 0.888261 1.0000\n F F4 1.0 0.669749 0.846524 0.598233 1.0000\n F F5 1.0 0.613568 0.907772 0.888261 1.0000\n F F6 1.0 0.69424 0.30576 0.694698 1.0000\n F F7 1.0 0.30576 0.69424 0.194698 1.0000\n F F8 1.0 0.386432 0.092228 0.388261 1.0000\n F F9 1.0 0.330251 0.153476 0.098233 1.0000\n F F10 1.0 0.907772 0.613568 0.388261 1.0000\n F F11 1.0 0.06624899999999999 0.933751 0.7846549999999997 1.0000\n F F12 1.0 0.8465239999999999 0.669749 0.098233 1.0000\n No No1 1.0 0.7224602749999999 0.711725318 0.20737409800000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "843e41bd-bce0-4102-82e3-85660bdb1043", "mp_id": "mp-1021415", "action_prompt": "Insert a Pm atom in the line between atoms at indices 3 and 4, and the inserted atom must be 3.47 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12Sn2\n_chemical_formula_sum \"La2 Mg12 Sn2\"\n_cell_length_a 5.253729\n_cell_length_b 6.529946\n_cell_length_c 11.951848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.170388 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.6703879999999998 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.25214 0.418113 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.74786 0.418113 1.0000\n Mg Mg3 1.0 0.0 0.754307 0.077507 1.0000\n Mg Mg4 1.0 0.0 0.245693 0.077507 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334629 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.33857599999999993 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.75214 0.918113 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.24786 0.918113 1.0000\n Mg Mg9 1.0 0.0 0.254307 0.577507 1.0000\n Mg Mg10 1.0 0.0 0.745693 0.577507 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8346289999999997 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8385759999999998 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.165164 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.665164 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12Sn2Pm\n_chemical_formula_sum \"La2 Mg12 Sn2 Pm1\"\n_cell_length_a 5.253729\n_cell_length_b 6.529946\n_cell_length_c 11.951848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.170388 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.6703879999999998 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.25214 0.418113 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.74786 0.418113 1.0000\n Mg Mg3 1.0 0.0 0.754307 0.077507 1.0000\n Mg Mg4 1.0 0.0 0.245693 0.077507 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334629 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.33857599999999993 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.75214 0.918113 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.24786 0.918113 1.0000\n Mg Mg9 1.0 0.0 0.254307 0.577507 1.0000\n Mg Mg10 1.0 0.0 0.745693 0.577507 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8346289999999997 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8385759999999998 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.165164 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.665164 1.0000\n Pm Pm1 1.0 0.14150000000000001 0.7524824990000001 0.173898498 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdd497c1-1ae6-4abd-9fa1-c2f299b23aeb", "mp_id": "mp-26995", "action_prompt": "Insert a Eu atom in the line between atoms at indices 9 and 21, and the inserted atom must be 1.00 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Co2P4O14\n_chemical_formula_sum \"Li2 Co2 P4 O14\"\n_cell_length_a 8.123492\n_cell_length_b 4.868697\n_cell_length_c 6.99665678\n_cell_angle_alpha 71.49315879\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.362187 0.17759199999999997 0.330824 1.0000\n Li Li2 1.0 0.862187 0.8224080000000002 0.6691759999999998 1.0000\n Co Co1 1.0 0.999225 0.216743 0.267865 1.0000\n Co Co2 1.0 0.4992249999999999 0.7832569999999999 0.732135 1.0000\n P P1 1.0 0.7875239999999997 0.7861589999999998 0.085085 1.0000\n P P2 1.0 0.681425 0.3993300000000001 0.47972499999999985 1.0000\n P P3 1.0 0.287524 0.21384099999999998 0.914915 1.0000\n P P4 1.0 0.181425 0.6006699999999999 0.520275 1.0000\n O O1 1.0 0.154054 0.3996049999999998 0.7522129999999998 1.0000\n O O2 1.0 0.848826 0.24888700000000002 0.49230899999999994 1.0000\n O O3 1.0 0.178985 0.40059699999999987 0.3896239999999999 1.0000\n O O4 1.0 0.198042 0.13028400000000004 0.11663199999999996 1.0000\n O O5 1.0 0.03853 0.8149639999999998 0.481647 1.0000\n O O6 1.0 0.330986 0.9439990000000003 0.856649 1.0000\n O O7 1.0 0.53853 0.185036 0.518353 1.0000\n O O8 1.0 0.830986 0.056001 0.143351 1.0000\n O O9 1.0 0.654054 0.6003949999999999 0.24778699999999992 1.0000\n O O10 1.0 0.678985 0.5994029999999999 0.610376 1.0000\n O O11 1.0 0.698042 0.8697159999999999 0.883368 1.0000\n O O12 1.0 0.440376 0.396574 0.9177309999999996 1.0000\n O O13 1.0 0.34882599999999997 0.751113 0.507691 1.0000\n O O14 1.0 0.940376 0.6034259999999999 0.08226899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Co2P4O14Eu\n_chemical_formula_sum \"Li2 Co2 P4 O14 Eu1\"\n_cell_length_a 8.123492\n_cell_length_b 4.868697\n_cell_length_c 6.99665678\n_cell_angle_alpha 71.49315879\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.362187 0.17759199999999997 0.330824 1.0000\n Li Li2 1.0 0.862187 0.8224080000000002 0.6691759999999998 1.0000\n Co Co1 1.0 0.999225 0.216743 0.267865 1.0000\n Co Co2 1.0 0.4992249999999999 0.7832569999999999 0.732135 1.0000\n P P1 1.0 0.7875239999999997 0.7861589999999998 0.085085 1.0000\n P P2 1.0 0.681425 0.3993300000000001 0.47972499999999985 1.0000\n P P3 1.0 0.287524 0.21384099999999998 0.914915 1.0000\n P P4 1.0 0.181425 0.6006699999999999 0.520275 1.0000\n O O1 1.0 0.154054 0.3996049999999998 0.7522129999999998 1.0000\n O O2 1.0 0.848826 0.24888700000000002 0.49230899999999994 1.0000\n O O3 1.0 0.178985 0.40059699999999987 0.3896239999999999 1.0000\n O O4 1.0 0.198042 0.13028400000000004 0.11663199999999996 1.0000\n O O5 1.0 0.03853 0.8149639999999998 0.481647 1.0000\n O O6 1.0 0.330986 0.9439990000000003 0.856649 1.0000\n O O7 1.0 0.53853 0.185036 0.518353 1.0000\n O O8 1.0 0.830986 0.056001 0.143351 1.0000\n O O9 1.0 0.654054 0.6003949999999999 0.24778699999999992 1.0000\n O O10 1.0 0.678985 0.5994029999999999 0.610376 1.0000\n O O11 1.0 0.698042 0.8697159999999999 0.883368 1.0000\n O O12 1.0 0.440376 0.396574 0.9177309999999996 1.0000\n O O13 1.0 0.34882599999999997 0.751113 0.507691 1.0000\n O O14 1.0 0.940376 0.6034259999999999 0.08226899999999998 1.0000\n Eu Eu1 1.0 0.8801361 0.37013933799999993 0.35207531999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38a62bdd-2dce-4627-a3cc-ea0374b21f7f", "mp_id": "mp-756816", "action_prompt": "Insert a Sn atom in the line between atoms at indices 7 and 5, and the inserted atom must be 0.99 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe3O8\n_chemical_formula_sum \"Li3 Fe3 O8\"\n_cell_length_a 5.87904966\n_cell_length_b 5.87904966\n_cell_length_c 5.87904966\n_cell_angle_alpha 121.9109234\n_cell_angle_beta 118.711455\n_cell_angle_gamma 89.48438635\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25109300000000007 0.0013370000000001252 0.7502440000000001 1.0000\n Li Li2 1.0 0.251093 0.50085 0.249756 1.0000\n Li Li3 1.0 0.643207 0.14320699999999997 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.737085 0.494125 0.24295999999999998 1.0000\n Fe Fe2 1.0 0.856454 0.8564540000000002 0.0 1.0000\n Fe Fe3 1.0 0.2511650000000001 0.494125 0.75704 1.0000\n O O1 1.0 0.0002159999999999912 0.26701300000000006 0.266797 1.0000\n O O2 1.0 0.00021600000000015173 0.7334200000000003 0.7332030000000004 1.0000\n O O3 1.0 0.523485 0.281162 0.242323 1.0000\n O O4 1.0 0.47120299999999987 0.7255220000000002 0.745681 1.0000\n O O5 1.0 0.038839000000000005 0.281162 0.757677 1.0000\n O O6 1.0 0.979841 0.7255220000000002 0.254319 1.0000\n O O7 1.0 0.49805299999999997 0.27237200000000006 0.774319 1.0000\n O O8 1.0 0.49805299999999997 0.723734 0.225681 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe3O8Sn\n_chemical_formula_sum \"Li3 Fe3 O8 Sn1\"\n_cell_length_a 5.87904966\n_cell_length_b 5.87904966\n_cell_length_c 5.87904966\n_cell_angle_alpha 121.9109234\n_cell_angle_beta 118.711455\n_cell_angle_gamma 89.48438635\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25109300000000007 0.0013370000000001252 0.7502440000000001 1.0000\n Li Li2 1.0 0.251093 0.50085 0.249756 1.0000\n Li Li3 1.0 0.643207 0.14320699999999997 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.737085 0.494125 0.24295999999999998 1.0000\n Fe Fe2 1.0 0.856454 0.8564540000000002 0.0 1.0000\n Fe Fe3 1.0 0.2511650000000001 0.494125 0.75704 1.0000\n O O1 1.0 0.0002159999999999912 0.26701300000000006 0.266797 1.0000\n O O2 1.0 0.00021600000000015173 0.7334200000000003 0.7332030000000004 1.0000\n O O3 1.0 0.523485 0.281162 0.242323 1.0000\n O O4 1.0 0.47120299999999987 0.7255220000000002 0.745681 1.0000\n O O5 1.0 0.038839000000000005 0.281162 0.757677 1.0000\n O O6 1.0 0.979841 0.7255220000000002 0.254319 1.0000\n O O7 1.0 0.49805299999999997 0.27237200000000006 0.774319 1.0000\n O O8 1.0 0.49805299999999997 0.723734 0.225681 1.0000\n Sn Sn1 1.0 0.12242816300000005 0.6168833350000001 0.7448116190000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f1576fd-50f0-4f4e-9a73-a4e5e00c68d5", "mp_id": "mp-661715", "action_prompt": "Insert a Cn atom in the line between atoms at indices 3 and 16, and the inserted atom must be 0.80 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2\n_chemical_formula_sum \"Ti2 S2 Cl12 O2\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2Cn\n_chemical_formula_sum \"Ti2 S2 Cl12 O2 Cn1\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n Cn Cn1 1.0 0.9332323279999999 0.20465662199999995 0.737002904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0140c337-a09a-4888-8f9e-7ea04c5259b4", "mp_id": "mp-510581", "action_prompt": "Insert a Y atom in the line between atoms at indices 6 and 2, and the inserted atom must be 3.66 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2Ni2Sn2H4\n_chemical_formula_sum \"Pr2 Ni2 Sn2 H4\"\n_cell_length_a 4.41130012\n_cell_length_b 4.41130012\n_cell_length_c 8.566317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.666667 0.33333300000000016 0.25 1.0000\n Ni Ni2 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Sn Sn1 1.0 0.333333 0.666667 0.25 1.0000\n Sn Sn2 1.0 0.666667 0.33333300000000016 0.7500000000000003 1.0000\n H H1 1.0 0.333333 0.666667 0.936468 1.0000\n H H2 1.0 0.666667 0.33333300000000016 0.063532 1.0000\n H H3 1.0 0.333333 0.666667 0.563532 1.0000\n H H4 1.0 0.666667 0.33333300000000016 0.436468 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2Ni2Sn2H4Y\n_chemical_formula_sum \"Pr2 Ni2 Sn2 H4 Y1\"\n_cell_length_a 4.41130012\n_cell_length_b 4.41130012\n_cell_length_c 8.566317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.666667 0.33333300000000016 0.25 1.0000\n Ni Ni2 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Sn Sn1 1.0 0.333333 0.666667 0.25 1.0000\n Sn Sn2 1.0 0.666667 0.33333300000000016 0.7500000000000003 1.0000\n H H1 1.0 0.333333 0.666667 0.936468 1.0000\n H H2 1.0 0.666667 0.33333300000000016 0.063532 1.0000\n H H3 1.0 0.333333 0.666667 0.563532 1.0000\n H H4 1.0 0.666667 0.33333300000000016 0.436468 1.0000\n Y Y1 1.0 0.5236667140000001 0.47633328600000013 0.5444947720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f53f0370-7765-4c02-a0e5-0388fa533940", "mp_id": "mp-1227512", "action_prompt": "Insert a Lu atom in the line between atoms at indices 17 and 15, and the inserted atom must be 2.34 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi8Se6S6\n_chemical_formula_sum \"Bi8 Se6 S6\"\n_cell_length_a 4.10931\n_cell_length_b 11.423795\n_cell_length_c 11.8573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.4999999999999999 0.20927299999999996 0.659025 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.7907269999999998 0.159025 1.0000\n Bi Bi3 1.0 0.0 0.28504699999999994 0.341325 1.0000\n Bi Bi4 1.0 0.0 0.714953 0.841325 1.0000\n Bi Bi5 1.0 0.0 0.920334 0.520609 1.0000\n Bi Bi6 1.0 0.0 0.079666 0.020608999999999995 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.585369 0.483821 1.0000\n Bi Bi8 1.0 0.4999999999999999 0.414631 0.983821 1.0000\n Se Se1 1.0 0.4999999999999999 0.4480769999999999 0.279708 1.0000\n Se Se2 1.0 0.4999999999999999 0.551923 0.779708 1.0000\n Se Se3 1.0 0.0 0.381912 0.554003 1.0000\n Se Se4 1.0 0.0 0.618088 0.054003 1.0000\n Se Se5 1.0 0.4999999999999999 0.113501 0.446609 1.0000\n Se Se6 1.0 0.4999999999999999 0.8864989999999998 0.946609 1.0000\n S S1 1.0 0.4999999999999999 0.8053649999999999 0.621059 1.0000\n S S2 1.0 0.4999999999999999 0.19463499999999995 0.121059 1.0000\n S S3 1.0 0.0 0.698549 0.38257399999999997 1.0000\n S S4 1.0 0.0 0.30145099999999997 0.8825739999999999 1.0000\n S S5 1.0 0.0 0.056634 0.7112669999999999 1.0000\n S S6 1.0 0.0 0.9433659999999998 0.211267 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi8Se6S6Lu\n_chemical_formula_sum \"Bi8 Se6 S6 Lu1\"\n_cell_length_a 4.10931\n_cell_length_b 11.423795\n_cell_length_c 11.8573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.4999999999999999 0.20927299999999996 0.659025 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.7907269999999998 0.159025 1.0000\n Bi Bi3 1.0 0.0 0.28504699999999994 0.341325 1.0000\n Bi Bi4 1.0 0.0 0.714953 0.841325 1.0000\n Bi Bi5 1.0 0.0 0.920334 0.520609 1.0000\n Bi Bi6 1.0 0.0 0.079666 0.020608999999999995 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.585369 0.483821 1.0000\n Bi Bi8 1.0 0.4999999999999999 0.414631 0.983821 1.0000\n Se Se1 1.0 0.4999999999999999 0.4480769999999999 0.279708 1.0000\n Se Se2 1.0 0.4999999999999999 0.551923 0.779708 1.0000\n Se Se3 1.0 0.0 0.381912 0.554003 1.0000\n Se Se4 1.0 0.0 0.618088 0.054003 1.0000\n Se Se5 1.0 0.4999999999999999 0.113501 0.446609 1.0000\n Se Se6 1.0 0.4999999999999999 0.8864989999999998 0.946609 1.0000\n S S1 1.0 0.4999999999999999 0.8053649999999999 0.621059 1.0000\n S S2 1.0 0.4999999999999999 0.19463499999999995 0.121059 1.0000\n S S3 1.0 0.0 0.698549 0.38257399999999997 1.0000\n S S4 1.0 0.0 0.30145099999999997 0.8825739999999999 1.0000\n S S5 1.0 0.0 0.056634 0.7112669999999999 1.0000\n S S6 1.0 0.0 0.9433659999999998 0.211267 1.0000\n Lu Lu1 1.0 0.12549999999999997 0.27464018399999995 0.6914337349999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db4ad51b-05b3-451c-af94-e116715cff2a", "mp_id": "mp-1201549", "action_prompt": "Insert a Si atom in the line between atoms at indices 19 and 25, and the inserted atom must be 4.86 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Sb12Pb8Se28\n_chemical_formula_sum \"Fe2 Sb12 Pb8 Se28\"\n_cell_length_a 20.154961\n_cell_length_b 4.146023\n_cell_length_c 16.841557159999997\n_cell_angle_alpha 88.04478357\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.549354 0.09520900000000004 0.102848 1.0000\n Sb Sb2 1.0 0.04935400000000001 0.904791 0.397152 1.0000\n Sb Sb3 1.0 0.450646 0.9047910000000001 0.897152 1.0000\n Sb Sb4 1.0 0.950646 0.09520899999999999 0.6028480000000002 1.0000\n Sb Sb5 1.0 0.9342310000000001 0.934646 0.180962 1.0000\n Sb Sb6 1.0 0.43423100000000003 0.065354 0.319038 1.0000\n Sb Sb7 1.0 0.065769 0.065354 0.819038 1.0000\n Sb Sb8 1.0 0.565769 0.934646 0.680962 1.0000\n Sb Sb9 1.0 0.660071 0.09126600000000008 0.866622 1.0000\n Sb Sb10 1.0 0.160071 0.908734 0.633378 1.0000\n Sb Sb11 1.0 0.339929 0.9087339999999999 0.133378 1.0000\n Sb Sb12 1.0 0.8399290000000001 0.09126600000000008 0.366622 1.0000\n Pb Pb1 1.0 0.736525 0.547731 0.064481 1.0000\n Pb Pb2 1.0 0.23652499999999999 0.4522689999999999 0.435519 1.0000\n Pb Pb3 1.0 0.263475 0.452269 0.935519 1.0000\n Pb Pb4 1.0 0.763475 0.547731 0.564481 1.0000\n Pb Pb5 1.0 0.634629 0.5279 0.310229 1.0000\n Pb Pb6 1.0 0.134629 0.4721 0.189771 1.0000\n Pb Pb7 1.0 0.365371 0.4721 0.689771 1.0000\n Pb Pb8 1.0 0.865371 0.5279 0.810229 1.0000\n Se Se1 1.0 0.662525 0.043630999999999996 0.181139 1.0000\n Se Se2 1.0 0.162525 0.956369 0.318861 1.0000\n Se Se3 1.0 0.337475 0.956369 0.818861 1.0000\n Se Se4 1.0 0.837475 0.04363100000000001 0.681139 1.0000\n Se Se5 1.0 0.895014 0.48677200000000004 0.077968 1.0000\n Se Se6 1.0 0.395014 0.513228 0.422032 1.0000\n Se Se7 1.0 0.104986 0.513228 0.922032 1.0000\n Se Se8 1.0 0.604986 0.48677200000000004 0.577968 1.0000\n Se Se9 1.0 0.543265 0.020895999999999998 0.407105 1.0000\n Se Se10 1.0 0.043265 0.9791040000000001 0.092895 1.0000\n Se Se11 1.0 0.45673500000000006 0.9791040000000001 0.592895 1.0000\n Se Se12 1.0 0.956735 0.02089600000000002 0.907105 1.0000\n Se Se13 1.0 0.773061 0.06293000000000007 0.943729 1.0000\n Se Se14 1.0 0.273061 0.9370700000000001 0.556271 1.0000\n Se Se15 1.0 0.226939 0.9370700000000003 0.056271 1.0000\n Se Se16 1.0 0.726939 0.06293000000000001 0.443729 1.0000\n Se Se17 1.0 0.598598 0.554402 0.9944700000000001 1.0000\n Se Se18 1.0 0.098598 0.445598 0.50553 1.0000\n Se Se19 1.0 0.401402 0.445598 0.00553 1.0000\n Se Se20 1.0 0.901402 0.554402 0.4944700000000001 1.0000\n Se Se21 1.0 0.503353 0.5287090000000002 0.215361 1.0000\n Se Se22 1.0 0.0033530000000000005 0.4712910000000003 0.284639 1.0000\n Se Se23 1.0 0.496647 0.47129100000000007 0.784639 1.0000\n Se Se24 1.0 0.996647 0.5287090000000002 0.715361 1.0000\n Se Se25 1.0 0.797135 0.586861 0.271942 1.0000\n Se Se26 1.0 0.297135 0.41313900000000015 0.228058 1.0000\n Se Se27 1.0 0.202865 0.41313900000000003 0.728058 1.0000\n Se Se28 1.0 0.702865 0.586861 0.771942 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Sb12Pb8Se28Si\n_chemical_formula_sum \"Fe2 Sb12 Pb8 Se28 Si1\"\n_cell_length_a 20.154961\n_cell_length_b 4.146023\n_cell_length_c 16.841557159999997\n_cell_angle_alpha 88.04478357\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.549354 0.09520900000000004 0.102848 1.0000\n Sb Sb2 1.0 0.04935400000000001 0.904791 0.397152 1.0000\n Sb Sb3 1.0 0.450646 0.9047910000000001 0.897152 1.0000\n Sb Sb4 1.0 0.950646 0.09520899999999999 0.6028480000000002 1.0000\n Sb Sb5 1.0 0.9342310000000001 0.934646 0.180962 1.0000\n Sb Sb6 1.0 0.43423100000000003 0.065354 0.319038 1.0000\n Sb Sb7 1.0 0.065769 0.065354 0.819038 1.0000\n Sb Sb8 1.0 0.565769 0.934646 0.680962 1.0000\n Sb Sb9 1.0 0.660071 0.09126600000000008 0.866622 1.0000\n Sb Sb10 1.0 0.160071 0.908734 0.633378 1.0000\n Sb Sb11 1.0 0.339929 0.9087339999999999 0.133378 1.0000\n Sb Sb12 1.0 0.8399290000000001 0.09126600000000008 0.366622 1.0000\n Pb Pb1 1.0 0.736525 0.547731 0.064481 1.0000\n Pb Pb2 1.0 0.23652499999999999 0.4522689999999999 0.435519 1.0000\n Pb Pb3 1.0 0.263475 0.452269 0.935519 1.0000\n Pb Pb4 1.0 0.763475 0.547731 0.564481 1.0000\n Pb Pb5 1.0 0.634629 0.5279 0.310229 1.0000\n Pb Pb6 1.0 0.134629 0.4721 0.189771 1.0000\n Pb Pb7 1.0 0.365371 0.4721 0.689771 1.0000\n Pb Pb8 1.0 0.865371 0.5279 0.810229 1.0000\n Se Se1 1.0 0.662525 0.043630999999999996 0.181139 1.0000\n Se Se2 1.0 0.162525 0.956369 0.318861 1.0000\n Se Se3 1.0 0.337475 0.956369 0.818861 1.0000\n Se Se4 1.0 0.837475 0.04363100000000001 0.681139 1.0000\n Se Se5 1.0 0.895014 0.48677200000000004 0.077968 1.0000\n Se Se6 1.0 0.395014 0.513228 0.422032 1.0000\n Se Se7 1.0 0.104986 0.513228 0.922032 1.0000\n Se Se8 1.0 0.604986 0.48677200000000004 0.577968 1.0000\n Se Se9 1.0 0.543265 0.020895999999999998 0.407105 1.0000\n Se Se10 1.0 0.043265 0.9791040000000001 0.092895 1.0000\n Se Se11 1.0 0.45673500000000006 0.9791040000000001 0.592895 1.0000\n Se Se12 1.0 0.956735 0.02089600000000002 0.907105 1.0000\n Se Se13 1.0 0.773061 0.06293000000000007 0.943729 1.0000\n Se Se14 1.0 0.273061 0.9370700000000001 0.556271 1.0000\n Se Se15 1.0 0.226939 0.9370700000000003 0.056271 1.0000\n Se Se16 1.0 0.726939 0.06293000000000001 0.443729 1.0000\n Se Se17 1.0 0.598598 0.554402 0.9944700000000001 1.0000\n Se Se18 1.0 0.098598 0.445598 0.50553 1.0000\n Se Se19 1.0 0.401402 0.445598 0.00553 1.0000\n Se Se20 1.0 0.901402 0.554402 0.4944700000000001 1.0000\n Se Se21 1.0 0.503353 0.5287090000000002 0.215361 1.0000\n Se Se22 1.0 0.0033530000000000005 0.4712910000000003 0.284639 1.0000\n Se Se23 1.0 0.496647 0.47129100000000007 0.784639 1.0000\n Se Se24 1.0 0.996647 0.5287090000000002 0.715361 1.0000\n Se Se25 1.0 0.797135 0.586861 0.271942 1.0000\n Se Se26 1.0 0.297135 0.41313900000000015 0.228058 1.0000\n Se Se27 1.0 0.202865 0.41313900000000003 0.728058 1.0000\n Se Se28 1.0 0.702865 0.586861 0.771942 1.0000\n Si Si1 1.0 0.34196857 0.345701645 0.33472456 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "667db93e-9223-4fe5-a508-884440384b04", "mp_id": "mp-1021280", "action_prompt": "Insert a Fe atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.68 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mg12Bi2\n_chemical_formula_sum \"Li2 Mg12 Bi2\"\n_cell_length_a 5.117583\n_cell_length_b 6.489678\n_cell_length_c 11.17583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.8362850000000001 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.336285 1.0000\n Mg Mg1 1.0 0.0 0.740918 0.578772 1.0000\n Mg Mg2 1.0 0.0 0.259082 0.578772 1.0000\n Mg Mg3 1.0 0.0 0.0 0.334901 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.749406 0.41616200000000003 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.250594 0.41616200000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16738 1.0000\n Mg Mg7 1.0 0.0 0.24091800000000005 0.078772 1.0000\n Mg Mg8 1.0 0.0 0.7590820000000003 0.078772 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.834901 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.249406 0.916162 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7505940000000002 0.916162 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66738 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.671566 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.49999999999999994 0.171566 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12Bi2Fe\n_chemical_formula_sum \"Li2 Mg12 Bi2 Fe1\"\n_cell_length_a 5.117583\n_cell_length_b 6.489678\n_cell_length_c 11.17583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.8362850000000001 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.336285 1.0000\n Mg Mg1 1.0 0.0 0.740918 0.578772 1.0000\n Mg Mg2 1.0 0.0 0.259082 0.578772 1.0000\n Mg Mg3 1.0 0.0 0.0 0.334901 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.749406 0.41616200000000003 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.250594 0.41616200000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16738 1.0000\n Mg Mg7 1.0 0.0 0.24091800000000005 0.078772 1.0000\n Mg Mg8 1.0 0.0 0.7590820000000003 0.078772 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.834901 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.249406 0.916162 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7505940000000002 0.916162 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66738 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.671566 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.49999999999999994 0.171566 1.0000\n Fe Fe1 1.0 0.4999999999999999 0.543147238 0.623919286 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74b61300-3fce-4ec6-9173-012ed16d5658", "mp_id": "mp-1217800", "action_prompt": "Insert a Na atom in the line between atoms at indices 3 and 40, and the inserted atom must be 1.19 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta12MoO33\n_chemical_formula_sum \"Ta12 Mo1 O33\"\n_cell_length_a 11.45759689\n_cell_length_b 11.45759689\n_cell_length_c 17.96622001\n_cell_angle_alpha 57.109881130000005\n_cell_angle_beta 57.109881130000005\n_cell_angle_gamma 19.396972409999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.632899 0.627832 0.267682 1.0000\n Ta Ta2 1.0 0.372168 0.36710100000000007 0.732318 1.0000\n Ta Ta3 1.0 0.8639150000000001 0.868904 0.454722 1.0000\n Ta Ta4 1.0 0.13109600000000005 0.13608499999999998 0.545278 1.0000\n Ta Ta5 1.0 0.08323900000000002 0.08323599999999999 0.880309 1.0000\n Ta Ta6 1.0 0.9167640000000002 0.916761 0.119691 1.0000\n Ta Ta7 1.0 0.9648019999999999 0.965121 0.786069 1.0000\n Ta Ta8 1.0 0.03487899999999998 0.035198000000000014 0.213931 1.0000\n Ta Ta9 1.0 0.25363199999999997 0.253078 0.636734 1.0000\n Ta Ta10 1.0 0.7469219999999998 0.746368 0.363266 1.0000\n Ta Ta11 1.0 0.2017439999999999 0.20169600000000001 0.973509 1.0000\n Ta Ta12 1.0 0.798304 0.798256 0.026491 1.0000\n Mo Mo1 1.0 0.24895899999999996 0.751041 0.49999999999999994 1.0000\n O O1 1.0 0.7773919999999999 0.7769270000000001 0.601125 1.0000\n O O2 1.0 0.22307300000000002 0.222607 0.398875 1.0000\n O O3 1.0 0.321621 0.322105 0.674509 1.0000\n O O4 1.0 0.6778949999999998 0.678379 0.325491 1.0000\n O O5 1.0 0.4498720000000001 0.449997 0.7697009999999999 1.0000\n O O6 1.0 0.5500030000000001 0.550128 0.230299 1.0000\n O O7 1.0 0.8044399999999998 0.802704 0.417104 1.0000\n O O8 1.0 0.197296 0.19556 0.582896 1.0000\n O O9 1.0 0.7071249999999992 0.7086740000000001 0.150799 1.0000\n O O10 1.0 0.2913260000000001 0.29287499999999994 0.849201 1.0000\n O O11 1.0 0.4095339999999999 0.409517 0.131073 1.0000\n O O12 1.0 0.590483 0.5904660000000002 0.868927 1.0000\n O O13 1.0 0.278222 0.278448 0.018855 1.0000\n O O14 1.0 0.7215519999999999 0.721778 0.981145 1.0000\n O O15 1.0 0.5358779999999999 0.531424 0.400878 1.0000\n O O16 1.0 0.4685759999999997 0.46412200000000003 0.599122 1.0000\n O O17 1.0 0.8236490000000001 0.823491 0.249574 1.0000\n O O18 1.0 0.176509 0.176351 0.750426 1.0000\n O O19 1.0 0.025505 0.025662000000000025 0.824389 1.0000\n O O20 1.0 0.9743379999999999 0.974495 0.175611 1.0000\n O O21 1.0 0.9515140000000001 0.9511529999999999 0.344318 1.0000\n O O22 1.0 0.048847000000000015 0.04848599999999999 0.655682 1.0000\n O O23 1.0 0.894063 0.893341 0.731068 1.0000\n O O24 1.0 0.10665900000000003 0.10593699999999999 0.268932 1.0000\n O O25 1.0 0.07041800000000001 0.07465700000000002 0.485921 1.0000\n O O26 1.0 0.925343 0.929582 0.514079 1.0000\n O O27 1.0 0.8529950000000002 0.852903 0.073871 1.0000\n O O28 1.0 0.14709699999999995 0.14700500000000002 0.926129 1.0000\n O O29 1.0 0.351266 0.35168200000000005 0.48945 1.0000\n O O30 1.0 0.6483179999999998 0.648734 0.51055 1.0000\n O O31 1.0 0.12156100000000003 0.121697 0.096936 1.0000\n O O32 1.0 0.8783029999999998 0.878439 0.903064 1.0000\n O O33 1.0 6.000000000112555e-06 0.999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta12MoO33Na\n_chemical_formula_sum \"Ta12 Mo1 O33 Na1\"\n_cell_length_a 11.45759689\n_cell_length_b 11.45759689\n_cell_length_c 17.96622001\n_cell_angle_alpha 57.109881130000005\n_cell_angle_beta 57.109881130000005\n_cell_angle_gamma 19.396972409999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.632899 0.627832 0.267682 1.0000\n Ta Ta2 1.0 0.372168 0.36710100000000007 0.732318 1.0000\n Ta Ta3 1.0 0.8639150000000001 0.868904 0.454722 1.0000\n Ta Ta4 1.0 0.13109600000000005 0.13608499999999998 0.545278 1.0000\n Ta Ta5 1.0 0.08323900000000002 0.08323599999999999 0.880309 1.0000\n Ta Ta6 1.0 0.9167640000000002 0.916761 0.119691 1.0000\n Ta Ta7 1.0 0.9648019999999999 0.965121 0.786069 1.0000\n Ta Ta8 1.0 0.03487899999999998 0.035198000000000014 0.213931 1.0000\n Ta Ta9 1.0 0.25363199999999997 0.253078 0.636734 1.0000\n Ta Ta10 1.0 0.7469219999999998 0.746368 0.363266 1.0000\n Ta Ta11 1.0 0.2017439999999999 0.20169600000000001 0.973509 1.0000\n Ta Ta12 1.0 0.798304 0.798256 0.026491 1.0000\n Mo Mo1 1.0 0.24895899999999996 0.751041 0.49999999999999994 1.0000\n O O1 1.0 0.7773919999999999 0.7769270000000001 0.601125 1.0000\n O O2 1.0 0.22307300000000002 0.222607 0.398875 1.0000\n O O3 1.0 0.321621 0.322105 0.674509 1.0000\n O O4 1.0 0.6778949999999998 0.678379 0.325491 1.0000\n O O5 1.0 0.4498720000000001 0.449997 0.7697009999999999 1.0000\n O O6 1.0 0.5500030000000001 0.550128 0.230299 1.0000\n O O7 1.0 0.8044399999999998 0.802704 0.417104 1.0000\n O O8 1.0 0.197296 0.19556 0.582896 1.0000\n O O9 1.0 0.7071249999999992 0.7086740000000001 0.150799 1.0000\n O O10 1.0 0.2913260000000001 0.29287499999999994 0.849201 1.0000\n O O11 1.0 0.4095339999999999 0.409517 0.131073 1.0000\n O O12 1.0 0.590483 0.5904660000000002 0.868927 1.0000\n O O13 1.0 0.278222 0.278448 0.018855 1.0000\n O O14 1.0 0.7215519999999999 0.721778 0.981145 1.0000\n O O15 1.0 0.5358779999999999 0.531424 0.400878 1.0000\n O O16 1.0 0.4685759999999997 0.46412200000000003 0.599122 1.0000\n O O17 1.0 0.8236490000000001 0.823491 0.249574 1.0000\n O O18 1.0 0.176509 0.176351 0.750426 1.0000\n O O19 1.0 0.025505 0.025662000000000025 0.824389 1.0000\n O O20 1.0 0.9743379999999999 0.974495 0.175611 1.0000\n O O21 1.0 0.9515140000000001 0.9511529999999999 0.344318 1.0000\n O O22 1.0 0.048847000000000015 0.04848599999999999 0.655682 1.0000\n O O23 1.0 0.894063 0.893341 0.731068 1.0000\n O O24 1.0 0.10665900000000003 0.10593699999999999 0.268932 1.0000\n O O25 1.0 0.07041800000000001 0.07465700000000002 0.485921 1.0000\n O O26 1.0 0.925343 0.929582 0.514079 1.0000\n O O27 1.0 0.8529950000000002 0.852903 0.073871 1.0000\n O O28 1.0 0.14709699999999995 0.14700500000000002 0.926129 1.0000\n O O29 1.0 0.351266 0.35168200000000005 0.48945 1.0000\n O O30 1.0 0.6483179999999998 0.648734 0.51055 1.0000\n O O31 1.0 0.12156100000000003 0.121697 0.096936 1.0000\n O O32 1.0 0.8783029999999998 0.878439 0.903064 1.0000\n O O33 1.0 6.000000000112555e-06 0.999994 0.0 1.0000\n Na Na1 1.0 0.1338161700000001 0.13794140000000002 0.61002267 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b747bdfd-e9f3-403b-a0ed-ec3225183a6f", "mp_id": "mp-773076", "action_prompt": "Insert a Pd atom in the line between atoms at indices 49 and 45, and the inserted atom must be 2.23 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co16O32\n_chemical_formula_sum \"Li8 Co16 O32\"\n_cell_length_a 8.056096\n_cell_length_b 8.056096\n_cell_length_c 8.056096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0026649999999999985 0.0026649999999999985 0.0026649999999999985 1.0000\n Li Li2 1.0 0.247335 0.247335 0.247335 1.0000\n Li Li3 1.0 0.252665 0.7526649999999997 0.747335 1.0000\n Li Li4 1.0 0.49733499999999997 0.997335 0.5026649999999997 1.0000\n Li Li5 1.0 0.5026649999999997 0.49733499999999997 0.997335 1.0000\n Li Li6 1.0 0.747335 0.252665 0.7526649999999997 1.0000\n Li Li7 1.0 0.7526649999999997 0.747335 0.252665 1.0000\n Li Li8 1.0 0.997335 0.5026649999999997 0.49733499999999997 1.0000\n Co Co1 1.0 0.122418 0.127582 0.6249999999999997 1.0000\n Co Co2 1.0 0.125 0.377582 0.872418 1.0000\n Co Co3 1.0 0.125 0.875 0.375 1.0000\n Co Co4 1.0 0.127582 0.6249999999999997 0.122418 1.0000\n Co Co5 1.0 0.37241799999999986 0.375 0.622418 1.0000\n Co Co6 1.0 0.375 0.125 0.875 1.0000\n Co Co7 1.0 0.375 0.622418 0.37241799999999986 1.0000\n Co Co8 1.0 0.377582 0.872418 0.125 1.0000\n Co Co9 1.0 0.622418 0.37241799999999986 0.375 1.0000\n Co Co10 1.0 0.6249999999999997 0.122418 0.127582 1.0000\n Co Co11 1.0 0.6249999999999997 0.6249999999999997 0.6249999999999997 1.0000\n Co Co12 1.0 0.6275819999999996 0.875 0.8775819999999996 1.0000\n Co Co13 1.0 0.872418 0.125 0.377582 1.0000\n Co Co14 1.0 0.875 0.375 0.125 1.0000\n Co Co15 1.0 0.875 0.8775819999999996 0.6275819999999996 1.0000\n Co Co16 1.0 0.8775819999999996 0.6275819999999996 0.875 1.0000\n O O1 1.0 0.107977 0.11101399999999996 0.389562 1.0000\n O O2 1.0 0.11043799999999995 0.892023 0.611014 1.0000\n O O3 1.0 0.11330099999999996 0.613301 0.886699 1.0000\n O O4 1.0 0.138986 0.142023 0.8604379999999997 1.0000\n O O5 1.0 0.11101399999999996 0.389562 0.107977 1.0000\n O O6 1.0 0.136699 0.363301 0.636699 1.0000\n O O7 1.0 0.1395619999999999 0.6389859999999997 0.357977 1.0000\n O O8 1.0 0.142023 0.8604379999999997 0.138986 1.0000\n O O9 1.0 0.357977 0.1395619999999999 0.6389859999999997 1.0000\n O O10 1.0 0.3604379999999998 0.361014 0.8579769999999997 1.0000\n O O11 1.0 0.363301 0.636699 0.136699 1.0000\n O O12 1.0 0.388986 0.610438 0.6079769999999997 1.0000\n O O13 1.0 0.361014 0.8579769999999997 0.3604379999999998 1.0000\n O O14 1.0 0.386699 0.386699 0.386699 1.0000\n O O15 1.0 0.389562 0.107977 0.11101399999999996 1.0000\n O O16 1.0 0.39202299999999984 0.8889859999999997 0.889562 1.0000\n O O17 1.0 0.6079769999999997 0.388986 0.610438 1.0000\n O O18 1.0 0.610438 0.6079769999999997 0.388986 1.0000\n O O19 1.0 0.613301 0.886699 0.11330099999999996 1.0000\n O O20 1.0 0.6389859999999997 0.357977 0.1395619999999999 1.0000\n O O21 1.0 0.611014 0.11043799999999995 0.892023 1.0000\n O O22 1.0 0.636699 0.136699 0.363301 1.0000\n O O23 1.0 0.639562 0.861014 0.642023 1.0000\n O O24 1.0 0.642023 0.639562 0.861014 1.0000\n O O25 1.0 0.8579769999999997 0.3604379999999998 0.361014 1.0000\n O O26 1.0 0.8604379999999997 0.138986 0.142023 1.0000\n O O27 1.0 0.863301 0.863301 0.863301 1.0000\n O O28 1.0 0.8889859999999997 0.889562 0.39202299999999984 1.0000\n O O29 1.0 0.861014 0.642023 0.639562 1.0000\n O O30 1.0 0.886699 0.11330099999999996 0.613301 1.0000\n O O31 1.0 0.889562 0.39202299999999984 0.8889859999999997 1.0000\n O O32 1.0 0.892023 0.611014 0.11043799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co16O32Pd\n_chemical_formula_sum \"Li8 Co16 O32 Pd1\"\n_cell_length_a 8.056096\n_cell_length_b 8.056096\n_cell_length_c 8.056096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0026649999999999985 0.0026649999999999985 0.0026649999999999985 1.0000\n Li Li2 1.0 0.247335 0.247335 0.247335 1.0000\n Li Li3 1.0 0.252665 0.7526649999999997 0.747335 1.0000\n Li Li4 1.0 0.49733499999999997 0.997335 0.5026649999999997 1.0000\n Li Li5 1.0 0.5026649999999997 0.49733499999999997 0.997335 1.0000\n Li Li6 1.0 0.747335 0.252665 0.7526649999999997 1.0000\n Li Li7 1.0 0.7526649999999997 0.747335 0.252665 1.0000\n Li Li8 1.0 0.997335 0.5026649999999997 0.49733499999999997 1.0000\n Co Co1 1.0 0.122418 0.127582 0.6249999999999997 1.0000\n Co Co2 1.0 0.125 0.377582 0.872418 1.0000\n Co Co3 1.0 0.125 0.875 0.375 1.0000\n Co Co4 1.0 0.127582 0.6249999999999997 0.122418 1.0000\n Co Co5 1.0 0.37241799999999986 0.375 0.622418 1.0000\n Co Co6 1.0 0.375 0.125 0.875 1.0000\n Co Co7 1.0 0.375 0.622418 0.37241799999999986 1.0000\n Co Co8 1.0 0.377582 0.872418 0.125 1.0000\n Co Co9 1.0 0.622418 0.37241799999999986 0.375 1.0000\n Co Co10 1.0 0.6249999999999997 0.122418 0.127582 1.0000\n Co Co11 1.0 0.6249999999999997 0.6249999999999997 0.6249999999999997 1.0000\n Co Co12 1.0 0.6275819999999996 0.875 0.8775819999999996 1.0000\n Co Co13 1.0 0.872418 0.125 0.377582 1.0000\n Co Co14 1.0 0.875 0.375 0.125 1.0000\n Co Co15 1.0 0.875 0.8775819999999996 0.6275819999999996 1.0000\n Co Co16 1.0 0.8775819999999996 0.6275819999999996 0.875 1.0000\n O O1 1.0 0.107977 0.11101399999999996 0.389562 1.0000\n O O2 1.0 0.11043799999999995 0.892023 0.611014 1.0000\n O O3 1.0 0.11330099999999996 0.613301 0.886699 1.0000\n O O4 1.0 0.138986 0.142023 0.8604379999999997 1.0000\n O O5 1.0 0.11101399999999996 0.389562 0.107977 1.0000\n O O6 1.0 0.136699 0.363301 0.636699 1.0000\n O O7 1.0 0.1395619999999999 0.6389859999999997 0.357977 1.0000\n O O8 1.0 0.142023 0.8604379999999997 0.138986 1.0000\n O O9 1.0 0.357977 0.1395619999999999 0.6389859999999997 1.0000\n O O10 1.0 0.3604379999999998 0.361014 0.8579769999999997 1.0000\n O O11 1.0 0.363301 0.636699 0.136699 1.0000\n O O12 1.0 0.388986 0.610438 0.6079769999999997 1.0000\n O O13 1.0 0.361014 0.8579769999999997 0.3604379999999998 1.0000\n O O14 1.0 0.386699 0.386699 0.386699 1.0000\n O O15 1.0 0.389562 0.107977 0.11101399999999996 1.0000\n O O16 1.0 0.39202299999999984 0.8889859999999997 0.889562 1.0000\n O O17 1.0 0.6079769999999997 0.388986 0.610438 1.0000\n O O18 1.0 0.610438 0.6079769999999997 0.388986 1.0000\n O O19 1.0 0.613301 0.886699 0.11330099999999996 1.0000\n O O20 1.0 0.6389859999999997 0.357977 0.1395619999999999 1.0000\n O O21 1.0 0.611014 0.11043799999999995 0.892023 1.0000\n O O22 1.0 0.636699 0.136699 0.363301 1.0000\n O O23 1.0 0.639562 0.861014 0.642023 1.0000\n O O24 1.0 0.642023 0.639562 0.861014 1.0000\n O O25 1.0 0.8579769999999997 0.3604379999999998 0.361014 1.0000\n O O26 1.0 0.8604379999999997 0.138986 0.142023 1.0000\n O O27 1.0 0.863301 0.863301 0.863301 1.0000\n O O28 1.0 0.8889859999999997 0.889562 0.39202299999999984 1.0000\n O O29 1.0 0.861014 0.642023 0.639562 1.0000\n O O30 1.0 0.886699 0.11330099999999996 0.613301 1.0000\n O O31 1.0 0.889562 0.39202299999999984 0.8889859999999997 1.0000\n O O32 1.0 0.892023 0.611014 0.11043799999999995 1.0000\n Pd Pd1 1.0 0.663995158 0.13697801399999998 0.336305084 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "952e2a12-e789-4cc2-9f7a-002a30026451", "mp_id": "mp-1188770", "action_prompt": "Insert a B atom in the line between atoms at indices 3 and 8, and the inserted atom must be 5.54 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12Co4\n_chemical_formula_sum \"Er12 Co4\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12Co4B\n_chemical_formula_sum \"Er12 Co4 B1\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n B B1 1.0 0.858601367 0.587608358 0.364282609 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8927aea-e81a-4397-818c-a0de3773ace2", "mp_id": "mp-1037998", "action_prompt": "Insert a Pa atom in the line between atoms at indices 7 and 25, and the inserted atom must be 4.65 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30AlCdO32\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30AlCdO32Pa\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32 Pa1\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n Pa Pa1 1.0 0.693057829 0.22397999400000002 0.5277731989999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef0f5e76-f363-4cd4-903b-cb7933193100", "mp_id": "mp-2227915", "action_prompt": "Insert a Li atom in the line between atoms at indices 0 and 12, and the inserted atom must be 1.27 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe4Mo3WS4\n_chemical_formula_sum \"Mg1 Te4 Mo3 W1 S4\"\n_cell_length_a 3.38244389\n_cell_length_b 3.3819439799999995\n_cell_length_c 41.22090745\n_cell_angle_alpha 90.00130695999998\n_cell_angle_beta 90.11736892000002\n_cell_angle_gamma 119.99579342999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3351660000000001 0.6675820000000001 0.380517 1.0000\n Te Te1 1.0 0.33476400000000006 0.667364 0.703515 1.0000\n Te Te2 1.0 0.664584 0.332268 0.048234000000000006 1.0000\n Te Te3 1.0 0.668189 0.33409500000000003 0.139495 1.0000\n Te Te4 1.0 0.3311900000000001 0.6655450000000002 0.611699 1.0000\n Mo Mo1 1.0 0.3330170000000001 0.6664910000000001 0.093855 1.0000\n Mo Mo2 1.0 0.329786 0.66486 0.47467700000000007 1.0000\n Mo Mo3 1.0 0.666176 0.333165 0.278651 1.0000\n W W1 1.0 0.6663850000000002 0.333165 0.657617 1.0000\n S S1 1.0 0.33421800000000024 0.6671940000000001 0.315071 1.0000\n S S2 1.0 0.6627750000000001 0.331361 0.43753200000000003 1.0000\n S S3 1.0 0.6637220000000001 0.3318340000000001 0.510887 1.0000\n S S4 1.0 0.3314560000000001 0.6657920000000002 0.24241500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe4Mo3WS4Li\n_chemical_formula_sum \"Mg1 Te4 Mo3 W1 S4 Li1\"\n_cell_length_a 3.38244389\n_cell_length_b 3.3819439799999995\n_cell_length_c 41.22090745\n_cell_angle_alpha 90.00130695999998\n_cell_angle_beta 90.11736892000002\n_cell_angle_gamma 119.99579342999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3351660000000001 0.6675820000000001 0.380517 1.0000\n Te Te1 1.0 0.33476400000000006 0.667364 0.703515 1.0000\n Te Te2 1.0 0.664584 0.332268 0.048234000000000006 1.0000\n Te Te3 1.0 0.668189 0.33409500000000003 0.139495 1.0000\n Te Te4 1.0 0.3311900000000001 0.6655450000000002 0.611699 1.0000\n Mo Mo1 1.0 0.3330170000000001 0.6664910000000001 0.093855 1.0000\n Mo Mo2 1.0 0.329786 0.66486 0.47467700000000007 1.0000\n Mo Mo3 1.0 0.666176 0.333165 0.278651 1.0000\n W W1 1.0 0.6663850000000002 0.333165 0.657617 1.0000\n S S1 1.0 0.33421800000000024 0.6671940000000001 0.315071 1.0000\n S S2 1.0 0.6627750000000001 0.331361 0.43753200000000003 1.0000\n S S3 1.0 0.6637220000000001 0.3318340000000001 0.510887 1.0000\n S S4 1.0 0.3314560000000001 0.6657920000000002 0.24241500000000005 1.0000\n Li Li1 1.0 0.3343386700000001 0.6671828300000001 0.349720254 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b605e85-1903-4b89-8e10-8d18a9936016", "mp_id": "mp-1228475", "action_prompt": "Insert a I atom in the line between atoms at indices 0 and 25, and the inserted atom must be 0.84 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28I\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28 I1\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n I I1 1.0 0.6669999999999999 0.692720106 0.9664853299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d531beda-f91f-468d-803c-1f7321ce3e1f", "mp_id": "mp-17620", "action_prompt": "Insert a Hf atom in the line between atoms at indices 9 and 18, and the inserted atom must be 2.68 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm6B6O18\n_chemical_formula_sum \"Tm6 B6 O18\"\n_cell_length_a 6.56371394\n_cell_length_b 6.56371394\n_cell_length_c 8.686243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.33333299999999993 0.6666669999999999 0.4999999999999998 1.0000\n Tm Tm2 1.0 0.33333299999999993 0.6666669999999999 0.0 1.0000\n Tm Tm3 1.0 0.0 0.0 0.4999999999999998 1.0000\n Tm Tm4 1.0 0.0 0.0 0.0 1.0000\n Tm Tm5 1.0 0.666667 0.33333299999999993 0.4999999999999998 1.0000\n Tm Tm6 1.0 0.666667 0.33333299999999993 0.0 1.0000\n B B1 1.0 0.0 0.599917 0.75 1.0000\n B B2 1.0 0.400083 0.400083 0.75 1.0000\n B B3 1.0 0.599917 0.0 0.75 1.0000\n B B4 1.0 0.599917 0.599917 0.24999999999999994 1.0000\n B B5 1.0 0.400083 0.0 0.24999999999999994 1.0000\n B B6 1.0 0.0 0.400083 0.24999999999999994 1.0000\n O O1 1.0 0.312717 0.312717 0.8972119999999998 1.0000\n O O2 1.0 0.0 0.687283 0.8972119999999998 1.0000\n O O3 1.0 0.312717 0.312717 0.602788 1.0000\n O O4 1.0 0.0 0.687283 0.602788 1.0000\n O O5 1.0 0.0 0.312717 0.39721199999999984 1.0000\n O O6 1.0 0.687283 0.0 0.602788 1.0000\n O O7 1.0 0.0 0.605299 0.24999999999999994 1.0000\n O O8 1.0 0.605299 0.0 0.24999999999999994 1.0000\n O O9 1.0 0.39470099999999997 0.39470099999999997 0.24999999999999994 1.0000\n O O10 1.0 0.394701 0.0 0.75 1.0000\n O O11 1.0 0.605299 0.605299 0.75 1.0000\n O O12 1.0 3.3829110615541434e-17 0.39470099999999997 0.75 1.0000\n O O13 1.0 0.0 0.312717 0.102788 1.0000\n O O14 1.0 0.312717 0.0 0.39721199999999984 1.0000\n O O15 1.0 0.687283 0.687283 0.39721199999999984 1.0000\n O O16 1.0 0.687283 0.687283 0.102788 1.0000\n O O17 1.0 0.312717 0.0 0.102788 1.0000\n O O18 1.0 0.687283 0.0 0.8972119999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm6B6O18Hf\n_chemical_formula_sum \"Tm6 B6 O18 Hf1\"\n_cell_length_a 6.56371394\n_cell_length_b 6.56371394\n_cell_length_c 8.686243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.33333299999999993 0.6666669999999999 0.4999999999999998 1.0000\n Tm Tm2 1.0 0.33333299999999993 0.6666669999999999 0.0 1.0000\n Tm Tm3 1.0 0.0 0.0 0.4999999999999998 1.0000\n Tm Tm4 1.0 0.0 0.0 0.0 1.0000\n Tm Tm5 1.0 0.666667 0.33333299999999993 0.4999999999999998 1.0000\n Tm Tm6 1.0 0.666667 0.33333299999999993 0.0 1.0000\n B B1 1.0 0.0 0.599917 0.75 1.0000\n B B2 1.0 0.400083 0.400083 0.75 1.0000\n B B3 1.0 0.599917 0.0 0.75 1.0000\n B B4 1.0 0.599917 0.599917 0.24999999999999994 1.0000\n B B5 1.0 0.400083 0.0 0.24999999999999994 1.0000\n B B6 1.0 0.0 0.400083 0.24999999999999994 1.0000\n O O1 1.0 0.312717 0.312717 0.8972119999999998 1.0000\n O O2 1.0 0.0 0.687283 0.8972119999999998 1.0000\n O O3 1.0 0.312717 0.312717 0.602788 1.0000\n O O4 1.0 0.0 0.687283 0.602788 1.0000\n O O5 1.0 0.0 0.312717 0.39721199999999984 1.0000\n O O6 1.0 0.687283 0.0 0.602788 1.0000\n O O7 1.0 0.0 0.605299 0.24999999999999994 1.0000\n O O8 1.0 0.605299 0.0 0.24999999999999994 1.0000\n O O9 1.0 0.39470099999999997 0.39470099999999997 0.24999999999999994 1.0000\n O O10 1.0 0.394701 0.0 0.75 1.0000\n O O11 1.0 0.605299 0.605299 0.75 1.0000\n O O12 1.0 3.3829110615541434e-17 0.39470099999999997 0.75 1.0000\n O O13 1.0 0.0 0.312717 0.102788 1.0000\n O O14 1.0 0.312717 0.0 0.39721199999999984 1.0000\n O O15 1.0 0.687283 0.687283 0.39721199999999984 1.0000\n O O16 1.0 0.687283 0.687283 0.102788 1.0000\n O O17 1.0 0.312717 0.0 0.102788 1.0000\n O O18 1.0 0.687283 0.0 0.8972119999999998 1.0000\n Hf Hf1 1.0 0.193773191 0.603560614 0.24999999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9939a0e-8a2a-41f6-929a-d5a4d66f2bd9", "mp_id": "mp-777800", "action_prompt": "Insert a Db atom in the line between atoms at indices 11 and 7, and the inserted atom must be 1.55 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4O6F2\n_chemical_formula_sum \"Fe4 O6 F2\"\n_cell_length_a 5.58597388\n_cell_length_b 5.58597388\n_cell_length_c 4.69974869\n_cell_angle_alpha 86.87530886\n_cell_angle_beta 86.87530886\n_cell_angle_gamma 65.441805\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.162112 0.162112 0.819004 1.0000\n O O2 1.0 0.15357000000000012 0.652297 0.695015 1.0000\n O O3 1.0 0.652297 0.15357 0.695015 1.0000\n O O4 1.0 0.84643 0.347703 0.3049850000000001 1.0000\n O O5 1.0 0.34770300000000004 0.84643 0.3049850000000001 1.0000\n O O6 1.0 0.837888 0.8378880000000001 0.180996 1.0000\n F F1 1.0 0.6480129999999998 0.648013 0.7998290000000002 1.0000\n F F2 1.0 0.351987 0.351987 0.20017100000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4O6F2Db\n_chemical_formula_sum \"Fe4 O6 F2 Db1\"\n_cell_length_a 5.58597388\n_cell_length_b 5.58597388\n_cell_length_c 4.69974869\n_cell_angle_alpha 86.87530886\n_cell_angle_beta 86.87530886\n_cell_angle_gamma 65.441805\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.162112 0.162112 0.819004 1.0000\n O O2 1.0 0.15357000000000012 0.652297 0.695015 1.0000\n O O3 1.0 0.652297 0.15357 0.695015 1.0000\n O O4 1.0 0.84643 0.347703 0.3049850000000001 1.0000\n O O5 1.0 0.34770300000000004 0.84643 0.3049850000000001 1.0000\n O O6 1.0 0.837888 0.8378880000000001 0.180996 1.0000\n F F1 1.0 0.6480129999999998 0.648013 0.7998290000000002 1.0000\n F F2 1.0 0.351987 0.351987 0.20017100000000007 1.0000\n Db Db1 1.0 0.6229417640000002 0.34963936799999995 0.2576090720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9e09651-997c-49e1-a7fe-b7589b223b2d", "mp_id": "mp-697170", "action_prompt": "Insert a Er atom in the line between atoms at indices 18 and 28, and the inserted atom must be 6.25 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4H24Br8N8\n_chemical_formula_sum \"Mg4 H24 Br8 N8\"\n_cell_length_a 6.012089\n_cell_length_b 8.046786\n_cell_length_c 12.006075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.501039 0.75 0.49994499999999986 1.0000\n Mg Mg2 1.0 0.001039 0.75 5.5e-05 1.0000\n Mg Mg3 1.0 0.498961 0.25 0.500055 1.0000\n Mg Mg4 1.0 0.998961 0.25 0.999945 1.0000\n H H1 1.0 0.291836 0.75 0.704407 1.0000\n H H2 1.0 0.7918360000000001 0.75 0.795593 1.0000\n H H3 1.0 0.708164 0.25 0.295593 1.0000\n H H4 1.0 0.208164 0.25 0.204407 1.0000\n H H5 1.0 0.135845 0.851115 0.615032 1.0000\n H H6 1.0 0.635845 0.648885 0.884968 1.0000\n H H7 1.0 0.864155 0.351115 0.3849679999999999 1.0000\n H H8 1.0 0.364155 0.148885 0.11503199999999998 1.0000\n H H9 1.0 0.864155 0.148885 0.3849679999999999 1.0000\n H H10 1.0 0.364155 0.351115 0.11503199999999998 1.0000\n H H11 1.0 0.135845 0.648885 0.615032 1.0000\n H H12 1.0 0.635845 0.851115 0.884968 1.0000\n H H13 1.0 0.913692 0.75 0.39839199999999997 1.0000\n H H14 1.0 0.4136920000000001 0.75 0.101608 1.0000\n H H15 1.0 0.08630800000000001 0.25 0.601608 1.0000\n H H16 1.0 0.586308 0.25 0.8983919999999999 1.0000\n H H17 1.0 0.739186 0.850622 0.318401 1.0000\n H H18 1.0 0.239186 0.649378 0.18159899999999995 1.0000\n H H19 1.0 0.260814 0.350622 0.6815989999999997 1.0000\n H H20 1.0 0.7608140000000001 0.149378 0.818401 1.0000\n H H21 1.0 0.260814 0.149378 0.6815989999999997 1.0000\n H H22 1.0 0.7608140000000001 0.350622 0.818401 1.0000\n H H23 1.0 0.739186 0.649378 0.318401 1.0000\n H H24 1.0 0.239186 0.850622 0.18159899999999995 1.0000\n Br Br1 1.0 0.221744 0.999168 0.8868259999999998 1.0000\n Br Br2 1.0 0.721744 0.500832 0.613174 1.0000\n Br Br3 1.0 0.778256 0.499168 0.113174 1.0000\n Br Br4 1.0 0.27825600000000006 0.000832 0.38682599999999995 1.0000\n Br Br5 1.0 0.778256 0.000832 0.113174 1.0000\n Br Br6 1.0 0.27825600000000006 0.499168 0.38682599999999995 1.0000\n Br Br7 1.0 0.221744 0.500832 0.8868259999999998 1.0000\n Br Br8 1.0 0.721744 0.999168 0.613174 1.0000\n N N1 1.0 0.239221 0.75 0.6229839999999999 1.0000\n N N2 1.0 0.739221 0.75 0.877016 1.0000\n N N3 1.0 0.7607790000000001 0.25 0.377016 1.0000\n N N4 1.0 0.260779 0.25 0.12298399999999998 1.0000\n N N5 1.0 0.751901 0.75 0.37088 1.0000\n N N6 1.0 0.251901 0.75 0.12911999999999998 1.0000\n N N7 1.0 0.24809900000000004 0.25 0.6291199999999999 1.0000\n N N8 1.0 0.7480990000000001 0.25 0.87088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4H24Br8N8Er\n_chemical_formula_sum \"Mg4 H24 Br8 N8 Er1\"\n_cell_length_a 6.012089\n_cell_length_b 8.046786\n_cell_length_c 12.006075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.501039 0.75 0.49994499999999986 1.0000\n Mg Mg2 1.0 0.001039 0.75 5.5e-05 1.0000\n Mg Mg3 1.0 0.498961 0.25 0.500055 1.0000\n Mg Mg4 1.0 0.998961 0.25 0.999945 1.0000\n H H1 1.0 0.291836 0.75 0.704407 1.0000\n H H2 1.0 0.7918360000000001 0.75 0.795593 1.0000\n H H3 1.0 0.708164 0.25 0.295593 1.0000\n H H4 1.0 0.208164 0.25 0.204407 1.0000\n H H5 1.0 0.135845 0.851115 0.615032 1.0000\n H H6 1.0 0.635845 0.648885 0.884968 1.0000\n H H7 1.0 0.864155 0.351115 0.3849679999999999 1.0000\n H H8 1.0 0.364155 0.148885 0.11503199999999998 1.0000\n H H9 1.0 0.864155 0.148885 0.3849679999999999 1.0000\n H H10 1.0 0.364155 0.351115 0.11503199999999998 1.0000\n H H11 1.0 0.135845 0.648885 0.615032 1.0000\n H H12 1.0 0.635845 0.851115 0.884968 1.0000\n H H13 1.0 0.913692 0.75 0.39839199999999997 1.0000\n H H14 1.0 0.4136920000000001 0.75 0.101608 1.0000\n H H15 1.0 0.08630800000000001 0.25 0.601608 1.0000\n H H16 1.0 0.586308 0.25 0.8983919999999999 1.0000\n H H17 1.0 0.739186 0.850622 0.318401 1.0000\n H H18 1.0 0.239186 0.649378 0.18159899999999995 1.0000\n H H19 1.0 0.260814 0.350622 0.6815989999999997 1.0000\n H H20 1.0 0.7608140000000001 0.149378 0.818401 1.0000\n H H21 1.0 0.260814 0.149378 0.6815989999999997 1.0000\n H H22 1.0 0.7608140000000001 0.350622 0.818401 1.0000\n H H23 1.0 0.739186 0.649378 0.318401 1.0000\n H H24 1.0 0.239186 0.850622 0.18159899999999995 1.0000\n Br Br1 1.0 0.221744 0.999168 0.8868259999999998 1.0000\n Br Br2 1.0 0.721744 0.500832 0.613174 1.0000\n Br Br3 1.0 0.778256 0.499168 0.113174 1.0000\n Br Br4 1.0 0.27825600000000006 0.000832 0.38682599999999995 1.0000\n Br Br5 1.0 0.778256 0.000832 0.113174 1.0000\n Br Br6 1.0 0.27825600000000006 0.499168 0.38682599999999995 1.0000\n Br Br7 1.0 0.221744 0.500832 0.8868259999999998 1.0000\n Br Br8 1.0 0.721744 0.999168 0.613174 1.0000\n N N1 1.0 0.239221 0.75 0.6229839999999999 1.0000\n N N2 1.0 0.739221 0.75 0.877016 1.0000\n N N3 1.0 0.7607790000000001 0.25 0.377016 1.0000\n N N4 1.0 0.260779 0.25 0.12298399999999998 1.0000\n N N5 1.0 0.751901 0.75 0.37088 1.0000\n N N6 1.0 0.251901 0.75 0.12911999999999998 1.0000\n N N7 1.0 0.24809900000000004 0.25 0.6291199999999999 1.0000\n N N8 1.0 0.7480990000000001 0.25 0.87088 1.0000\n Er Er1 1.0 0.207658656 0.921254528 0.8571633279999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "325cbd9f-83f9-48c1-8874-6819e844a15c", "mp_id": "mp-757411", "action_prompt": "Insert a Tc atom in the line between atoms at indices 11 and 47, and the inserted atom must be 5.69 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co4P8O28\n_chemical_formula_sum \"Li8 Co4 P8 O28\"\n_cell_length_a 5.0748314\n_cell_length_b 8.82301196\n_cell_length_c 13.29393763\n_cell_angle_alpha 108.9734952\n_cell_angle_beta 91.38873768\n_cell_angle_gamma 73.56502588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.428958 0.010697 0.338887 1.0000\n Li Li2 1.0 0.928795 0.011147000000000056 0.8386910000000001 1.0000\n Li Li3 1.0 0.5710980000000001 0.9892399999999999 0.66115 1.0000\n Li Li4 1.0 0.07116300000000009 0.9888599999999999 0.161326 1.0000\n Li Li5 1.0 0.11958900000000004 0.756643 0.556601 1.0000\n Li Li6 1.0 0.619649 0.7563339999999998 0.056568 1.0000\n Li Li7 1.0 0.880057 0.24340199999999998 0.443339 1.0000\n Li Li8 1.0 0.38016300000000003 0.24374799999999985 0.943377 1.0000\n Co Co1 1.0 0.397107 0.337281 0.587386 1.0000\n Co Co2 1.0 0.602968 0.6626489999999998 0.412659 1.0000\n Co Co3 1.0 0.897356 0.335439 0.086838 1.0000\n Co Co4 1.0 0.10267499999999992 0.6642700000000001 0.9132050000000003 1.0000\n P P1 1.0 0.216732 0.392401 0.37086 1.0000\n P P2 1.0 0.7162249999999999 0.393251 0.870971 1.0000\n P P3 1.0 0.783333 0.607539 0.629174 1.0000\n P P4 1.0 0.283854 0.606764 0.128976 1.0000\n P P5 1.0 0.48099 0.144939 0.149708 1.0000\n P P6 1.0 0.980969 0.1453949999999999 0.6496 1.0000\n P P7 1.0 0.5189049999999994 0.855112 0.850329 1.0000\n P P8 1.0 0.019113000000000057 0.8545589999999998 0.35036600000000007 1.0000\n O O1 1.0 0.9026049999999999 0.437474 0.366273 1.0000\n O O2 1.0 0.402097 0.4378040000000001 0.8661210000000001 1.0000\n O O3 1.0 0.09741800000000002 0.562362 0.633828 1.0000\n O O4 1.0 0.598011 0.562204 0.133892 1.0000\n O O5 1.0 0.32031100000000007 0.5419309999999997 0.424333 1.0000\n O O6 1.0 0.820321 0.5425260000000001 0.9244950000000002 1.0000\n O O7 1.0 0.6795689999999998 0.45809399999999995 0.575677 1.0000\n O O8 1.0 0.17986700000000005 0.45751799999999987 0.075266 1.0000\n O O9 1.0 0.314405 0.254313 0.42424 1.0000\n O O10 1.0 0.813642 0.25516 0.924524 1.0000\n O O11 1.0 0.6860389999999998 0.745588 0.575739 1.0000\n O O12 1.0 0.18633700000000009 0.7450699999999999 0.075567 1.0000\n O O13 1.0 0.23367299999999994 0.8400230000000001 0.8728860000000002 1.0000\n O O14 1.0 0.7337989999999996 0.8394030000000002 0.3728410000000001 1.0000\n O O15 1.0 0.7661559999999997 0.160087 0.127148 1.0000\n O O16 1.0 0.26632799999999995 0.1605360000000001 0.627186 1.0000\n O O17 1.0 0.9911400000000001 0.99363 0.683675 1.0000\n O O18 1.0 0.49143799999999976 0.9931499999999999 0.183705 1.0000\n O O19 1.0 0.00883900000000001 0.006370999999999982 0.316321 1.0000\n O O20 1.0 0.5085359999999999 0.00688900000000002 0.816309 1.0000\n O O21 1.0 0.345395 0.31374 0.250249 1.0000\n O O22 1.0 0.845369 0.31429699999999994 0.750292 1.0000\n O O23 1.0 0.6544280000000001 0.6863209999999998 0.7497560000000002 1.0000\n O O24 1.0 0.15455799999999997 0.685681 0.249645 1.0000\n O O25 1.0 0.213709 0.8463509999999999 0.439566 1.0000\n O O26 1.0 0.7136709999999999 0.8466060000000001 0.939409 1.0000\n O O27 1.0 0.7864579999999999 0.15363400000000008 0.560383 1.0000\n O O28 1.0 0.286182 0.153567 0.060658000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co4P8O28Tc\n_chemical_formula_sum \"Li8 Co4 P8 O28 Tc1\"\n_cell_length_a 5.0748314\n_cell_length_b 8.82301196\n_cell_length_c 13.29393763\n_cell_angle_alpha 108.9734952\n_cell_angle_beta 91.38873768\n_cell_angle_gamma 73.56502588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.428958 0.010697 0.338887 1.0000\n Li Li2 1.0 0.928795 0.011147000000000056 0.8386910000000001 1.0000\n Li Li3 1.0 0.5710980000000001 0.9892399999999999 0.66115 1.0000\n Li Li4 1.0 0.07116300000000009 0.9888599999999999 0.161326 1.0000\n Li Li5 1.0 0.11958900000000004 0.756643 0.556601 1.0000\n Li Li6 1.0 0.619649 0.7563339999999998 0.056568 1.0000\n Li Li7 1.0 0.880057 0.24340199999999998 0.443339 1.0000\n Li Li8 1.0 0.38016300000000003 0.24374799999999985 0.943377 1.0000\n Co Co1 1.0 0.397107 0.337281 0.587386 1.0000\n Co Co2 1.0 0.602968 0.6626489999999998 0.412659 1.0000\n Co Co3 1.0 0.897356 0.335439 0.086838 1.0000\n Co Co4 1.0 0.10267499999999992 0.6642700000000001 0.9132050000000003 1.0000\n P P1 1.0 0.216732 0.392401 0.37086 1.0000\n P P2 1.0 0.7162249999999999 0.393251 0.870971 1.0000\n P P3 1.0 0.783333 0.607539 0.629174 1.0000\n P P4 1.0 0.283854 0.606764 0.128976 1.0000\n P P5 1.0 0.48099 0.144939 0.149708 1.0000\n P P6 1.0 0.980969 0.1453949999999999 0.6496 1.0000\n P P7 1.0 0.5189049999999994 0.855112 0.850329 1.0000\n P P8 1.0 0.019113000000000057 0.8545589999999998 0.35036600000000007 1.0000\n O O1 1.0 0.9026049999999999 0.437474 0.366273 1.0000\n O O2 1.0 0.402097 0.4378040000000001 0.8661210000000001 1.0000\n O O3 1.0 0.09741800000000002 0.562362 0.633828 1.0000\n O O4 1.0 0.598011 0.562204 0.133892 1.0000\n O O5 1.0 0.32031100000000007 0.5419309999999997 0.424333 1.0000\n O O6 1.0 0.820321 0.5425260000000001 0.9244950000000002 1.0000\n O O7 1.0 0.6795689999999998 0.45809399999999995 0.575677 1.0000\n O O8 1.0 0.17986700000000005 0.45751799999999987 0.075266 1.0000\n O O9 1.0 0.314405 0.254313 0.42424 1.0000\n O O10 1.0 0.813642 0.25516 0.924524 1.0000\n O O11 1.0 0.6860389999999998 0.745588 0.575739 1.0000\n O O12 1.0 0.18633700000000009 0.7450699999999999 0.075567 1.0000\n O O13 1.0 0.23367299999999994 0.8400230000000001 0.8728860000000002 1.0000\n O O14 1.0 0.7337989999999996 0.8394030000000002 0.3728410000000001 1.0000\n O O15 1.0 0.7661559999999997 0.160087 0.127148 1.0000\n O O16 1.0 0.26632799999999995 0.1605360000000001 0.627186 1.0000\n O O17 1.0 0.9911400000000001 0.99363 0.683675 1.0000\n O O18 1.0 0.49143799999999976 0.9931499999999999 0.183705 1.0000\n O O19 1.0 0.00883900000000001 0.006370999999999982 0.316321 1.0000\n O O20 1.0 0.5085359999999999 0.00688900000000002 0.816309 1.0000\n O O21 1.0 0.345395 0.31374 0.250249 1.0000\n O O22 1.0 0.845369 0.31429699999999994 0.750292 1.0000\n O O23 1.0 0.6544280000000001 0.6863209999999998 0.7497560000000002 1.0000\n O O24 1.0 0.15455799999999997 0.685681 0.249645 1.0000\n O O25 1.0 0.213709 0.8463509999999999 0.439566 1.0000\n O O26 1.0 0.7136709999999999 0.8466060000000001 0.939409 1.0000\n O O27 1.0 0.7864579999999999 0.15363400000000008 0.560383 1.0000\n O O28 1.0 0.286182 0.153567 0.060658000000000004 1.0000\n Tc Tc1 1.0 0.200300724 0.392576004 0.45964999600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a30c61a1-7041-42b8-9acd-d7c706c77879", "mp_id": "mp-1036398", "action_prompt": "Insert a As atom in the line between atoms at indices 30 and 8, and the inserted atom must be 2.91 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBO16\n_chemical_formula_sum \"Mg14 Al1 B1 O16\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBO16As\n_chemical_formula_sum \"Mg14 Al1 B1 O16 As1\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n As As1 1.0 0.04044309456 0.70366035912 0.41199999999999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a3db07c-53c0-4ccd-a221-f623bebb31d3", "mp_id": "mp-1046855", "action_prompt": "Insert a Tl atom in the line between atoms at indices 9 and 2, and the inserted atom must be 0.44 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Sb4O8\n_chemical_formula_sum \"Ca2 Sb4 O8\"\n_cell_length_a 6.94412517\n_cell_length_b 6.944125170000001\n_cell_length_c 6.94412517\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.625 0.625 0.125 1.0000\n Sb Sb2 1.0 0.625 0.125 0.625 1.0000\n Sb Sb3 1.0 0.625 0.625 0.625 1.0000\n Sb Sb4 1.0 0.12499999999999999 0.625 0.625 1.0000\n O O1 1.0 0.8655950000000001 0.403215 0.865595 1.0000\n O O2 1.0 0.8655950000000001 0.865595 0.865595 1.0000\n O O3 1.0 0.40321500000000005 0.865595 0.865595 1.0000\n O O4 1.0 0.3844049999999999 0.38440499999999983 0.8467850000000001 1.0000\n O O5 1.0 0.8467850000000001 0.38440499999999983 0.38440500000000005 1.0000\n O O6 1.0 0.38440500000000005 0.38440499999999983 0.38440500000000005 1.0000\n O O7 1.0 0.8655950000000001 0.865595 0.403215 1.0000\n O O8 1.0 0.3844049999999999 0.8467849999999998 0.38440500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Sb4O8Tl\n_chemical_formula_sum \"Ca2 Sb4 O8 Tl1\"\n_cell_length_a 6.94412517\n_cell_length_b 6.944125170000001\n_cell_length_c 6.94412517\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.625 0.625 0.125 1.0000\n Sb Sb2 1.0 0.625 0.125 0.625 1.0000\n Sb Sb3 1.0 0.625 0.625 0.625 1.0000\n Sb Sb4 1.0 0.12499999999999999 0.625 0.625 1.0000\n O O1 1.0 0.8655950000000001 0.403215 0.865595 1.0000\n O O2 1.0 0.8655950000000001 0.865595 0.865595 1.0000\n O O3 1.0 0.40321500000000005 0.865595 0.865595 1.0000\n O O4 1.0 0.3844049999999999 0.38440499999999983 0.8467850000000001 1.0000\n O O5 1.0 0.8467850000000001 0.38440499999999983 0.38440500000000005 1.0000\n O O6 1.0 0.38440500000000005 0.38440499999999983 0.38440500000000005 1.0000\n O O7 1.0 0.8655950000000001 0.865595 0.403215 1.0000\n O O8 1.0 0.3844049999999999 0.8467849999999998 0.38440500000000005 1.0000\n Tl Tl1 1.0 0.41014866499999986 0.4101486649999998 0.769554005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14528771-1367-4830-8d40-bbe0939f84ea", "mp_id": "mp-570610", "action_prompt": "Insert a La atom in the line between atoms at indices 18 and 19, and the inserted atom must be 16.64 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd13I26\n_chemical_formula_sum \"Cd13 I26\"\n_cell_length_a 4.28762948\n_cell_length_b 4.28762948\n_cell_length_c 93.44639304\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.71125728 1.0000\n Cd Cd2 1.0 0.0 0.0 0.48037945 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.63456532 1.0000\n Cd Cd4 1.0 0.666667 0.333333 0.09644647000000002 1.0000\n Cd Cd5 1.0 0.0 0.0 0.55740696 1.0000\n Cd Cd6 1.0 0.0 0.0 0.019145350000000002 1.0000\n Cd Cd7 1.0 0.0 0.0 0.4037133500000001 1.0000\n Cd Cd8 1.0 0.0 0.0 0.32716808 1.0000\n Cd Cd9 1.0 0.0 0.0 0.17347282 1.0000\n Cd Cd10 1.0 0.666667 0.333333 0.7882736800000001 1.0000\n Cd Cd11 1.0 0.666667 0.333333 0.8655856400000002 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.25008629 1.0000\n Cd Cd13 1.0 0.666667 0.333333 0.94253542 1.0000\n I I1 1.0 0.0 0.0 0.88404815 1.0000\n I I2 1.0 0.333333 0.666667 0.61622024 1.0000\n I I3 1.0 0.333333 0.666667 0.53897278 1.0000\n I I4 1.0 0.666667 0.333333 0.19189478000000001 1.0000\n I I5 1.0 0.333333 0.666667 0.23162528000000002 1.0000\n I I6 1.0 0.0 0.0 0.9609809700000002 1.0000\n I I7 1.0 0.666667 0.333333 0.3455028 1.0000\n I I8 1.0 0.333333 0.666667 0.8471156300000001 1.0000\n I I9 1.0 0.0 0.0 0.65291142 1.0000\n I I10 1.0 0.333333 0.666667 0.15504622 1.0000\n I I11 1.0 0.333333 0.666667 0.76984227 1.0000\n I I12 1.0 0.333333 0.666667 0.6927848700000001 1.0000\n I I13 1.0 0.666667 0.333333 0.42206886000000005 1.0000\n I I14 1.0 0.333333 0.666667 0.0007135300000000002 1.0000\n I I15 1.0 0.0 0.0 0.26855970000000007 1.0000\n I I16 1.0 0.333333 0.666667 0.92404155 1.0000\n I I17 1.0 0.666667 0.333333 0.5758235400000001 1.0000\n I I18 1.0 0.666667 0.333333 0.03755775 1.0000\n I I19 1.0 0.666667 0.333333 0.7297168900000002 1.0000\n I I20 1.0 0.333333 0.666667 0.07798014000000002 1.0000\n I I21 1.0 0.0 0.0 0.11491462 1.0000\n I I22 1.0 0.333333 0.666667 0.30882037 1.0000\n I I23 1.0 0.333333 0.666667 0.46191316000000004 1.0000\n I I24 1.0 0.0 0.0 0.8066901600000002 1.0000\n I I25 1.0 0.333333 0.666667 0.3853727 1.0000\n I I26 1.0 0.666667 0.333333 0.4988434900000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd13I26La\n_chemical_formula_sum \"Cd13 I26 La1\"\n_cell_length_a 4.28762948\n_cell_length_b 4.28762948\n_cell_length_c 93.44639304\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.71125728 1.0000\n Cd Cd2 1.0 0.0 0.0 0.48037945 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.63456532 1.0000\n Cd Cd4 1.0 0.666667 0.333333 0.09644647000000002 1.0000\n Cd Cd5 1.0 0.0 0.0 0.55740696 1.0000\n Cd Cd6 1.0 0.0 0.0 0.019145350000000002 1.0000\n Cd Cd7 1.0 0.0 0.0 0.4037133500000001 1.0000\n Cd Cd8 1.0 0.0 0.0 0.32716808 1.0000\n Cd Cd9 1.0 0.0 0.0 0.17347282 1.0000\n Cd Cd10 1.0 0.666667 0.333333 0.7882736800000001 1.0000\n Cd Cd11 1.0 0.666667 0.333333 0.8655856400000002 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.25008629 1.0000\n Cd Cd13 1.0 0.666667 0.333333 0.94253542 1.0000\n I I1 1.0 0.0 0.0 0.88404815 1.0000\n I I2 1.0 0.333333 0.666667 0.61622024 1.0000\n I I3 1.0 0.333333 0.666667 0.53897278 1.0000\n I I4 1.0 0.666667 0.333333 0.19189478000000001 1.0000\n I I5 1.0 0.333333 0.666667 0.23162528000000002 1.0000\n I I6 1.0 0.0 0.0 0.9609809700000002 1.0000\n I I7 1.0 0.666667 0.333333 0.3455028 1.0000\n I I8 1.0 0.333333 0.666667 0.8471156300000001 1.0000\n I I9 1.0 0.0 0.0 0.65291142 1.0000\n I I10 1.0 0.333333 0.666667 0.15504622 1.0000\n I I11 1.0 0.333333 0.666667 0.76984227 1.0000\n I I12 1.0 0.333333 0.666667 0.6927848700000001 1.0000\n I I13 1.0 0.666667 0.333333 0.42206886000000005 1.0000\n I I14 1.0 0.333333 0.666667 0.0007135300000000002 1.0000\n I I15 1.0 0.0 0.0 0.26855970000000007 1.0000\n I I16 1.0 0.333333 0.666667 0.92404155 1.0000\n I I17 1.0 0.666667 0.333333 0.5758235400000001 1.0000\n I I18 1.0 0.666667 0.333333 0.03755775 1.0000\n I I19 1.0 0.666667 0.333333 0.7297168900000002 1.0000\n I I20 1.0 0.333333 0.666667 0.07798014000000002 1.0000\n I I21 1.0 0.0 0.0 0.11491462 1.0000\n I I22 1.0 0.333333 0.666667 0.30882037 1.0000\n I I23 1.0 0.333333 0.666667 0.46191316000000004 1.0000\n I I24 1.0 0.0 0.0 0.8066901600000002 1.0000\n I I25 1.0 0.333333 0.666667 0.3853727 1.0000\n I I26 1.0 0.666667 0.333333 0.4988434900000001 1.0000\n La La1 1.0 0.192666763 0.09633323699999999 0.7831077788700002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b816c572-d8b6-448a-acb4-46b9333038cb", "mp_id": "mp-1175691", "action_prompt": "Insert a Na atom in the line between atoms at indices 19 and 6, and the inserted atom must be 4.04 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Na\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Na1\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n Na Na1 1.0 0.6830074389999999 0.14587495399999997 0.43218414200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0d7d582-2d0b-43d7-b8f4-8d76e19209cd", "mp_id": "mp-1218051", "action_prompt": "Insert a Mn atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.46 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4MoS8\n_chemical_formula_sum \"Ta4 Mo1 S8\"\n_cell_length_a 3.32250052\n_cell_length_b 3.32250052\n_cell_length_c 25.410429\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001028000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.0 0.0 0.373257 1.0000\n Ta Ta2 1.0 0.0 0.0 0.87515 1.0000\n Ta Ta3 1.0 0.0 0.0 0.626743 1.0000\n Ta Ta4 1.0 0.0 0.0 0.12485 1.0000\n Mo Mo1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.333333 0.666667 0.436019 1.0000\n S S2 1.0 0.333333 0.666667 0.936629 1.0000\n S S3 1.0 0.666667 0.333333 0.563981 1.0000\n S S4 1.0 0.666667 0.333333 0.063371 1.0000\n S S5 1.0 0.666667 0.333333 0.6884489999999999 1.0000\n S S6 1.0 0.666667 0.333333 0.18655 1.0000\n S S7 1.0 0.333333 0.666667 0.311551 1.0000\n S S8 1.0 0.333333 0.666667 0.81345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4MoS8Mn\n_chemical_formula_sum \"Ta4 Mo1 S8 Mn1\"\n_cell_length_a 3.32250052\n_cell_length_b 3.32250052\n_cell_length_c 25.410429\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001028000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.0 0.0 0.373257 1.0000\n Ta Ta2 1.0 0.0 0.0 0.87515 1.0000\n Ta Ta3 1.0 0.0 0.0 0.626743 1.0000\n Ta Ta4 1.0 0.0 0.0 0.12485 1.0000\n Mo Mo1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.333333 0.666667 0.436019 1.0000\n S S2 1.0 0.333333 0.666667 0.936629 1.0000\n S S3 1.0 0.666667 0.333333 0.563981 1.0000\n S S4 1.0 0.666667 0.333333 0.063371 1.0000\n S S5 1.0 0.666667 0.333333 0.6884489999999999 1.0000\n S S6 1.0 0.666667 0.333333 0.18655 1.0000\n S S7 1.0 0.333333 0.666667 0.311551 1.0000\n S S8 1.0 0.333333 0.666667 0.81345 1.0000\n Mn Mn1 1.0 0.273666393 0.547333607 0.380319749 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ff9dfca-e0b1-4b4d-82b2-8d1143f937e6", "mp_id": "mp-782632", "action_prompt": "Insert a Xe atom in the line between atoms at indices 30 and 8, and the inserted atom must be 6.92 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni8S16O64\n_chemical_formula_sum \"Li8 Ni8 S16 O64\"\n_cell_length_a 9.080037\n_cell_length_b 9.220619\n_cell_length_c 13.748078\n_cell_angle_alpha 89.73866880999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.534924 0.047302 0.626103 1.0000\n Li Li2 1.0 0.465076 0.047302 0.126103 1.0000\n Li Li3 1.0 0.035789 0.45265399999999995 0.6244099999999998 1.0000\n Li Li4 1.0 0.964211 0.45265399999999995 0.12440999999999999 1.0000\n Li Li5 1.0 0.297286 0.767882 0.873186 1.0000\n Li Li6 1.0 0.702714 0.767882 0.373186 1.0000\n Li Li7 1.0 0.9750179999999999 0.9597649999999999 0.37359 1.0000\n Li Li8 1.0 0.024982 0.9597649999999999 0.8735899999999996 1.0000\n Ni Ni1 1.0 0.642845 0.139355 0.877018 1.0000\n Ni Ni2 1.0 0.357155 0.139355 0.377018 1.0000\n Ni Ni3 1.0 0.143496 0.361645 0.8763469999999997 1.0000\n Ni Ni4 1.0 0.856504 0.361645 0.376347 1.0000\n Ni Ni5 1.0 0.643089 0.639424 0.6245059999999999 1.0000\n Ni Ni6 1.0 0.356911 0.639424 0.12450599999999996 1.0000\n Ni Ni7 1.0 0.145062 0.8610799999999997 0.6238829999999999 1.0000\n Ni Ni8 1.0 0.854938 0.8610799999999997 0.123883 1.0000\n S S1 1.0 0.683431 0.078256 0.27398399999999995 1.0000\n S S2 1.0 0.316569 0.078256 0.773984 1.0000\n S S3 1.0 0.065182 0.160169 0.509187 1.0000\n S S4 1.0 0.934818 0.160169 0.009186999999999999 1.0000\n S S5 1.0 0.56341 0.343339 0.507531 1.0000\n S S6 1.0 0.43659 0.343339 0.007530999999999999 1.0000\n S S7 1.0 0.8178609999999998 0.42271 0.77352 1.0000\n S S8 1.0 0.182139 0.42271 0.27351999999999993 1.0000\n S S9 1.0 0.318223 0.57445 0.724933 1.0000\n S S10 1.0 0.681777 0.57445 0.224933 1.0000\n S S11 1.0 0.063917 0.6605319999999999 0.990493 1.0000\n S S12 1.0 0.936083 0.6605319999999999 0.49049299999999985 1.0000\n S S13 1.0 0.565814 0.840516 0.990806 1.0000\n S S14 1.0 0.434186 0.840516 0.49080599999999996 1.0000\n S S15 1.0 0.18359 0.9220689999999999 0.22745399999999996 1.0000\n S S16 1.0 0.81641 0.9220689999999999 0.727454 1.0000\n O O1 1.0 0.049473 7.525410066186694e-19 0.5237489999999999 1.0000\n O O2 1.0 0.9505269999999999 0.0 0.023749 1.0000\n O O3 1.0 0.75289 0.014477 0.651203 1.0000\n O O4 1.0 0.24711000000000002 0.014477 0.15120299999999992 1.0000\n O O5 1.0 0.285883 0.02165 0.673674 1.0000\n O O6 1.0 0.714117 0.02165 0.17367399999999997 1.0000\n O O7 1.0 0.5177579999999999 0.079158 0.278028 1.0000\n O O8 1.0 0.482242 0.079158 0.7780279999999997 1.0000\n O O9 1.0 0.023461 0.186714 0.918482 1.0000\n O O10 1.0 0.9765390000000002 0.186714 0.418482 1.0000\n O O11 1.0 0.778876 0.200762 0.9883279999999999 1.0000\n O O12 1.0 0.221124 0.200762 0.488328 1.0000\n O O13 1.0 0.744532 0.22601299999999996 0.280816 1.0000\n O O14 1.0 0.255468 0.22601299999999996 0.7808159999999998 1.0000\n O O15 1.0 0.015764 0.24251199999999998 0.5931469999999999 1.0000\n O O16 1.0 0.984236 0.24251199999999998 0.093147 1.0000\n O O17 1.0 0.518022 0.257442 0.5921719999999997 1.0000\n O O18 1.0 0.48197799999999996 0.257442 0.092172 1.0000\n O O19 1.0 0.755738 0.273749 0.780724 1.0000\n O O20 1.0 0.24426199999999998 0.273749 0.280724 1.0000\n O O21 1.0 0.720081 0.302891 0.487143 1.0000\n O O22 1.0 0.279919 0.302891 0.987143 1.0000\n O O23 1.0 0.525865 0.31451299999999993 0.9188269999999996 1.0000\n O O24 1.0 0.4741349999999999 0.31451299999999993 0.4188269999999999 1.0000\n O O25 1.0 0.984044 0.417682 0.7748029999999997 1.0000\n O O26 1.0 0.015956 0.417682 0.274803 1.0000\n O O27 1.0 0.214853 0.4796889999999999 0.173449 1.0000\n O O28 1.0 0.785147 0.4796889999999999 0.673449 1.0000\n O O29 1.0 0.251432 0.4852099999999999 0.649866 1.0000\n O O30 1.0 0.748568 0.4852099999999999 0.14986599999999997 1.0000\n O O31 1.0 0.547334 0.501322 0.525306 1.0000\n O O32 1.0 0.452666 0.501322 0.02530599999999999 1.0000\n O O33 1.0 0.04739 0.500683 0.9753799999999998 1.0000\n O O34 1.0 0.9526099999999998 0.500683 0.47538 1.0000\n O O35 1.0 0.24177399999999996 0.5130359999999999 0.35134799999999994 1.0000\n O O36 1.0 0.758226 0.5130359999999999 0.8513479999999998 1.0000\n O O37 1.0 0.283265 0.522506 0.8266229999999997 1.0000\n O O38 1.0 0.716735 0.522506 0.326623 1.0000\n O O39 1.0 0.482172 0.574717 0.7206949999999999 1.0000\n O O40 1.0 0.517828 0.574717 0.220695 1.0000\n O O41 1.0 0.023317 0.686991 0.5806439999999999 1.0000\n O O42 1.0 0.976683 0.686991 0.080644 1.0000\n O O43 1.0 0.22225899999999998 0.698815 0.009872999999999995 1.0000\n O O44 1.0 0.777741 0.698815 0.509873 1.0000\n O O45 1.0 0.260951 0.7277379999999999 0.7233229999999999 1.0000\n O O46 1.0 0.739049 0.7277379999999999 0.2233229999999999 1.0000\n O O47 1.0 0.020076 0.745053 0.9051219999999996 1.0000\n O O48 1.0 0.979924 0.745053 0.405122 1.0000\n O O49 1.0 0.508735 0.764559 0.906313 1.0000\n O O50 1.0 0.491265 0.764559 0.4063129999999998 1.0000\n O O51 1.0 0.243906 0.7727429999999998 0.2211539999999999 1.0000\n O O52 1.0 0.756094 0.7727429999999998 0.7211539999999996 1.0000\n O O53 1.0 0.279433 0.799639 0.509999 1.0000\n O O54 1.0 0.720567 0.799639 0.009998999999999996 1.0000\n O O55 1.0 0.523571 0.815155 0.5818969999999999 1.0000\n O O56 1.0 0.47642899999999994 0.815155 0.081897 1.0000\n O O57 1.0 0.018056 0.9207519999999999 0.224186 1.0000\n O O58 1.0 0.981944 0.9207519999999999 0.7241859999999997 1.0000\n O O59 1.0 0.216212 0.9787019999999998 0.32768199999999986 1.0000\n O O60 1.0 0.7837879999999999 0.9787019999999998 0.8276819999999997 1.0000\n O O61 1.0 0.746701 0.9821059999999999 0.3495429999999999 1.0000\n O O62 1.0 0.253299 0.9821059999999999 0.8495429999999997 1.0000\n O O63 1.0 0.551492 0.0027750000000000023 0.9784729999999997 1.0000\n O O64 1.0 0.44850799999999996 0.002775000000000001 0.4784729999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni8S16O64Xe\n_chemical_formula_sum \"Li8 Ni8 S16 O64 Xe1\"\n_cell_length_a 9.080037\n_cell_length_b 9.220619\n_cell_length_c 13.748078\n_cell_angle_alpha 89.73866880999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.534924 0.047302 0.626103 1.0000\n Li Li2 1.0 0.465076 0.047302 0.126103 1.0000\n Li Li3 1.0 0.035789 0.45265399999999995 0.6244099999999998 1.0000\n Li Li4 1.0 0.964211 0.45265399999999995 0.12440999999999999 1.0000\n Li Li5 1.0 0.297286 0.767882 0.873186 1.0000\n Li Li6 1.0 0.702714 0.767882 0.373186 1.0000\n Li Li7 1.0 0.9750179999999999 0.9597649999999999 0.37359 1.0000\n Li Li8 1.0 0.024982 0.9597649999999999 0.8735899999999996 1.0000\n Ni Ni1 1.0 0.642845 0.139355 0.877018 1.0000\n Ni Ni2 1.0 0.357155 0.139355 0.377018 1.0000\n Ni Ni3 1.0 0.143496 0.361645 0.8763469999999997 1.0000\n Ni Ni4 1.0 0.856504 0.361645 0.376347 1.0000\n Ni Ni5 1.0 0.643089 0.639424 0.6245059999999999 1.0000\n Ni Ni6 1.0 0.356911 0.639424 0.12450599999999996 1.0000\n Ni Ni7 1.0 0.145062 0.8610799999999997 0.6238829999999999 1.0000\n Ni Ni8 1.0 0.854938 0.8610799999999997 0.123883 1.0000\n S S1 1.0 0.683431 0.078256 0.27398399999999995 1.0000\n S S2 1.0 0.316569 0.078256 0.773984 1.0000\n S S3 1.0 0.065182 0.160169 0.509187 1.0000\n S S4 1.0 0.934818 0.160169 0.009186999999999999 1.0000\n S S5 1.0 0.56341 0.343339 0.507531 1.0000\n S S6 1.0 0.43659 0.343339 0.007530999999999999 1.0000\n S S7 1.0 0.8178609999999998 0.42271 0.77352 1.0000\n S S8 1.0 0.182139 0.42271 0.27351999999999993 1.0000\n S S9 1.0 0.318223 0.57445 0.724933 1.0000\n S S10 1.0 0.681777 0.57445 0.224933 1.0000\n S S11 1.0 0.063917 0.6605319999999999 0.990493 1.0000\n S S12 1.0 0.936083 0.6605319999999999 0.49049299999999985 1.0000\n S S13 1.0 0.565814 0.840516 0.990806 1.0000\n S S14 1.0 0.434186 0.840516 0.49080599999999996 1.0000\n S S15 1.0 0.18359 0.9220689999999999 0.22745399999999996 1.0000\n S S16 1.0 0.81641 0.9220689999999999 0.727454 1.0000\n O O1 1.0 0.049473 7.525410066186694e-19 0.5237489999999999 1.0000\n O O2 1.0 0.9505269999999999 0.0 0.023749 1.0000\n O O3 1.0 0.75289 0.014477 0.651203 1.0000\n O O4 1.0 0.24711000000000002 0.014477 0.15120299999999992 1.0000\n O O5 1.0 0.285883 0.02165 0.673674 1.0000\n O O6 1.0 0.714117 0.02165 0.17367399999999997 1.0000\n O O7 1.0 0.5177579999999999 0.079158 0.278028 1.0000\n O O8 1.0 0.482242 0.079158 0.7780279999999997 1.0000\n O O9 1.0 0.023461 0.186714 0.918482 1.0000\n O O10 1.0 0.9765390000000002 0.186714 0.418482 1.0000\n O O11 1.0 0.778876 0.200762 0.9883279999999999 1.0000\n O O12 1.0 0.221124 0.200762 0.488328 1.0000\n O O13 1.0 0.744532 0.22601299999999996 0.280816 1.0000\n O O14 1.0 0.255468 0.22601299999999996 0.7808159999999998 1.0000\n O O15 1.0 0.015764 0.24251199999999998 0.5931469999999999 1.0000\n O O16 1.0 0.984236 0.24251199999999998 0.093147 1.0000\n O O17 1.0 0.518022 0.257442 0.5921719999999997 1.0000\n O O18 1.0 0.48197799999999996 0.257442 0.092172 1.0000\n O O19 1.0 0.755738 0.273749 0.780724 1.0000\n O O20 1.0 0.24426199999999998 0.273749 0.280724 1.0000\n O O21 1.0 0.720081 0.302891 0.487143 1.0000\n O O22 1.0 0.279919 0.302891 0.987143 1.0000\n O O23 1.0 0.525865 0.31451299999999993 0.9188269999999996 1.0000\n O O24 1.0 0.4741349999999999 0.31451299999999993 0.4188269999999999 1.0000\n O O25 1.0 0.984044 0.417682 0.7748029999999997 1.0000\n O O26 1.0 0.015956 0.417682 0.274803 1.0000\n O O27 1.0 0.214853 0.4796889999999999 0.173449 1.0000\n O O28 1.0 0.785147 0.4796889999999999 0.673449 1.0000\n O O29 1.0 0.251432 0.4852099999999999 0.649866 1.0000\n O O30 1.0 0.748568 0.4852099999999999 0.14986599999999997 1.0000\n O O31 1.0 0.547334 0.501322 0.525306 1.0000\n O O32 1.0 0.452666 0.501322 0.02530599999999999 1.0000\n O O33 1.0 0.04739 0.500683 0.9753799999999998 1.0000\n O O34 1.0 0.9526099999999998 0.500683 0.47538 1.0000\n O O35 1.0 0.24177399999999996 0.5130359999999999 0.35134799999999994 1.0000\n O O36 1.0 0.758226 0.5130359999999999 0.8513479999999998 1.0000\n O O37 1.0 0.283265 0.522506 0.8266229999999997 1.0000\n O O38 1.0 0.716735 0.522506 0.326623 1.0000\n O O39 1.0 0.482172 0.574717 0.7206949999999999 1.0000\n O O40 1.0 0.517828 0.574717 0.220695 1.0000\n O O41 1.0 0.023317 0.686991 0.5806439999999999 1.0000\n O O42 1.0 0.976683 0.686991 0.080644 1.0000\n O O43 1.0 0.22225899999999998 0.698815 0.009872999999999995 1.0000\n O O44 1.0 0.777741 0.698815 0.509873 1.0000\n O O45 1.0 0.260951 0.7277379999999999 0.7233229999999999 1.0000\n O O46 1.0 0.739049 0.7277379999999999 0.2233229999999999 1.0000\n O O47 1.0 0.020076 0.745053 0.9051219999999996 1.0000\n O O48 1.0 0.979924 0.745053 0.405122 1.0000\n O O49 1.0 0.508735 0.764559 0.906313 1.0000\n O O50 1.0 0.491265 0.764559 0.4063129999999998 1.0000\n O O51 1.0 0.243906 0.7727429999999998 0.2211539999999999 1.0000\n O O52 1.0 0.756094 0.7727429999999998 0.7211539999999996 1.0000\n O O53 1.0 0.279433 0.799639 0.509999 1.0000\n O O54 1.0 0.720567 0.799639 0.009998999999999996 1.0000\n O O55 1.0 0.523571 0.815155 0.5818969999999999 1.0000\n O O56 1.0 0.47642899999999994 0.815155 0.081897 1.0000\n O O57 1.0 0.018056 0.9207519999999999 0.224186 1.0000\n O O58 1.0 0.981944 0.9207519999999999 0.7241859999999997 1.0000\n O O59 1.0 0.216212 0.9787019999999998 0.32768199999999986 1.0000\n O O60 1.0 0.7837879999999999 0.9787019999999998 0.8276819999999997 1.0000\n O O61 1.0 0.746701 0.9821059999999999 0.3495429999999999 1.0000\n O O62 1.0 0.253299 0.9821059999999999 0.8495429999999997 1.0000\n O O63 1.0 0.551492 0.0027750000000000023 0.9784729999999997 1.0000\n O O64 1.0 0.44850799999999996 0.002775000000000001 0.4784729999999998 1.0000\n Xe Xe1 1.0 0.44444683999999995 0.477487448 0.5964063519999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14a8fc45-f75e-4e14-a9c6-69080c788467", "mp_id": "mp-1074751", "action_prompt": "Insert a Ne atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si4\n_chemical_formula_sum \"Mg8 Si4\"\n_cell_length_a 5.96411\n_cell_length_b 6.031043\n_cell_length_c 7.63054751\n_cell_angle_alpha 66.95852602\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.171848 0.8167309999999994 0.8552870000000004 1.0000\n Mg Mg2 1.0 0.7083330000000001 0.5815559999999999 0.43364600000000003 1.0000\n Mg Mg3 1.0 0.208333 0.418444 0.566354 1.0000\n Mg Mg4 1.0 0.67579 0.753213 0.0028520000000000012 1.0000\n Mg Mg5 1.0 0.671848 0.18326899999999996 0.14471300000000004 1.0000\n Mg Mg6 1.0 0.590609 0.9854249999999998 0.5807930000000001 1.0000\n Mg Mg7 1.0 0.090609 0.014574999999999925 0.41920700000000016 1.0000\n Mg Mg8 1.0 0.17579 0.24678699999999984 0.9971480000000004 1.0000\n Si Si1 1.0 0.8241419999999999 0.20956499999999995 0.777898 1.0000\n Si Si2 1.0 0.028723 0.49911299999999986 0.204899 1.0000\n Si Si3 1.0 0.528723 0.500887 0.795101 1.0000\n Si Si4 1.0 0.324142 0.7904349999999998 0.222102 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si4Ne\n_chemical_formula_sum \"Mg8 Si4 Ne1\"\n_cell_length_a 5.96411\n_cell_length_b 6.031043\n_cell_length_c 7.63054751\n_cell_angle_alpha 66.95852602\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.171848 0.8167309999999994 0.8552870000000004 1.0000\n Mg Mg2 1.0 0.7083330000000001 0.5815559999999999 0.43364600000000003 1.0000\n Mg Mg3 1.0 0.208333 0.418444 0.566354 1.0000\n Mg Mg4 1.0 0.67579 0.753213 0.0028520000000000012 1.0000\n Mg Mg5 1.0 0.671848 0.18326899999999996 0.14471300000000004 1.0000\n Mg Mg6 1.0 0.590609 0.9854249999999998 0.5807930000000001 1.0000\n Mg Mg7 1.0 0.090609 0.014574999999999925 0.41920700000000016 1.0000\n Mg Mg8 1.0 0.17579 0.24678699999999984 0.9971480000000004 1.0000\n Si Si1 1.0 0.8241419999999999 0.20956499999999995 0.777898 1.0000\n Si Si2 1.0 0.028723 0.49911299999999986 0.204899 1.0000\n Si Si3 1.0 0.528723 0.500887 0.795101 1.0000\n Si Si4 1.0 0.324142 0.7904349999999998 0.222102 1.0000\n Ne Ne1 1.0 0.17521841000000002 0.3294288799999998 0.9765781550000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f89c83c-9be9-48e4-b962-9cf3f6d78f4e", "mp_id": "mp-1207428", "action_prompt": "Insert a Cn atom in the line between atoms at indices 7 and 4, and the inserted atom must be 2.47 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ni4As4\n_chemical_formula_sum \"Zr4 Ni4 As4\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ni4As4Cn\n_chemical_formula_sum \"Zr4 Ni4 As4 Cn1\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n Cn Cn1 1.0 0.24999999999999992 0.6334008199999999 0.78435588744 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eeebda16-d800-47ff-b132-7d48d214f6af", "mp_id": "mp-567381", "action_prompt": "Insert a Xe atom in the line between atoms at indices 14 and 9, and the inserted atom must be 0.66 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Hg4C8\n_chemical_formula_sum \"K4 Hg4 C8\"\n_cell_length_a 17.91584894\n_cell_length_b 17.486908269999997\n_cell_length_c 5.171992299999999\n_cell_angle_alpha 86.33461668\n_cell_angle_beta 76.92162255\n_cell_angle_gamma 16.743760769999987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.43339001000000005 0.43339000999999994 0.56660999 1.0000\n K K2 1.0 0.81660999 0.81660999 0.68339001 1.0000\n K K3 1.0 0.6833900099999999 0.68339001 0.81660999 1.0000\n K K4 1.0 0.5666099899999999 0.56660999 0.43339001 1.0000\n Hg Hg1 1.0 0.8407095699999999 0.15929042999999987 0.84070957 1.0000\n Hg Hg2 1.0 0.09070957000000004 0.40929043 0.09070957 1.0000\n Hg Hg3 1.0 0.4092904299999999 0.09070957000000003 0.40929043 1.0000\n Hg Hg4 1.0 0.15929042999999998 0.84070957 0.15929043 1.0000\n C C1 1.0 0.25107946000000003 0.49934836999999993 0.12332842999999999 1.0000\n C C2 1.0 0.1237562600000001 0.1266715699999999 0.75065163 1.0000\n C C3 1.0 0.99892054 0.7506516299999999 0.12667157 1.0000\n C C4 1.0 0.7506516300000001 0.9989205399999999 0.12375626000000002 1.0000\n C C5 1.0 0.49934836999999993 0.2510794599999999 0.12624373999999997 1.0000\n C C6 1.0 0.12332843 0.12624374 0.25107946 1.0000\n C C7 1.0 0.12667157 0.12375626000000003 0.99892054 1.0000\n C C8 1.0 0.1262437400000001 0.12332842999999992 0.49934836999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Hg4C8Xe\n_chemical_formula_sum \"K4 Hg4 C8 Xe1\"\n_cell_length_a 17.91584894\n_cell_length_b 17.486908269999997\n_cell_length_c 5.171992299999999\n_cell_angle_alpha 86.33461668\n_cell_angle_beta 76.92162255\n_cell_angle_gamma 16.743760769999987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.43339001000000005 0.43339000999999994 0.56660999 1.0000\n K K2 1.0 0.81660999 0.81660999 0.68339001 1.0000\n K K3 1.0 0.6833900099999999 0.68339001 0.81660999 1.0000\n K K4 1.0 0.5666099899999999 0.56660999 0.43339001 1.0000\n Hg Hg1 1.0 0.8407095699999999 0.15929042999999987 0.84070957 1.0000\n Hg Hg2 1.0 0.09070957000000004 0.40929043 0.09070957 1.0000\n Hg Hg3 1.0 0.4092904299999999 0.09070957000000003 0.40929043 1.0000\n Hg Hg4 1.0 0.15929042999999998 0.84070957 0.15929043 1.0000\n C C1 1.0 0.25107946000000003 0.49934836999999993 0.12332842999999999 1.0000\n C C2 1.0 0.1237562600000001 0.1266715699999999 0.75065163 1.0000\n C C3 1.0 0.99892054 0.7506516299999999 0.12667157 1.0000\n C C4 1.0 0.7506516300000001 0.9989205399999999 0.12375626000000002 1.0000\n C C5 1.0 0.49934836999999993 0.2510794599999999 0.12624373999999997 1.0000\n C C6 1.0 0.12332843 0.12624374 0.25107946 1.0000\n C C7 1.0 0.12667157 0.12375626000000003 0.99892054 1.0000\n C C8 1.0 0.1262437400000001 0.12332842999999992 0.49934836999999993 1.0000\n Xe Xe1 1.0 0.1251905925200001 0.12523723747999993 0.8727999337199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5ce72f3-9df6-4992-8d70-7ce56d50affe", "mp_id": "mp-1508", "action_prompt": "Insert a Au atom in the line between atoms at indices 12 and 18, and the inserted atom must be 3.95 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8S16\n_chemical_formula_sum \"La8 S16\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8S16Au\n_chemical_formula_sum \"La8 S16 Au1\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n Au Au1 1.0 0.32961577661999997 0.81240323509 0.34612650154 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc528c93-e98a-4591-97ef-5b8731c03116", "mp_id": "mp-781738", "action_prompt": "Insert a Cn atom in the line between atoms at indices 12 and 45, and the inserted atom must be 1.77 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12V4B8S2O32\n_chemical_formula_sum \"Na12 V4 B8 S2 O32\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12V4B8S2O32Cn\n_chemical_formula_sum \"Na12 V4 B8 S2 O32 Cn1\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n Cn Cn1 1.0 0.17984183399999998 0.15134915999999993 0.252857496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2410abf2-4294-4e34-8253-6622163f711e", "mp_id": "mp-766361", "action_prompt": "Insert a Cf atom in the line between atoms at indices 17 and 7, and the inserted atom must be 4.75 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb20O50\n_chemical_formula_sum \"Nb20 O50\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb20O50Cf\n_chemical_formula_sum \"Nb20 O50 Cf1\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n Cf Cf1 1.0 0.3681411792 0.6093934862 0.38607164224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9476704-411a-4bd7-a5ea-6da452061a05", "mp_id": "mp-1173920", "action_prompt": "Insert a Ba atom in the line between atoms at indices 10 and 3, and the inserted atom must be 2.80 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8\n_chemical_formula_sum \"Li4 Mn2 Co2 O8\"\n_cell_length_a 5.047436\n_cell_length_b 5.08305378\n_cell_length_c 6.09404475\n_cell_angle_alpha 91.46642466000002\n_cell_angle_beta 92.13881515\n_cell_angle_gamma 106.53901902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.751882 0.49958499999999995 0.123533 1.0000\n Li Li2 1.0 0.253648 0.502143 0.372433 1.0000\n Li Li3 1.0 0.7463519999999999 0.497857 0.627567 1.0000\n Li Li4 1.0 0.248118 0.500415 0.876467 1.0000\n Mn Mn1 1.0 0.750473 0.003024999999999998 0.3744279999999999 1.0000\n Mn Mn2 1.0 0.24952699999999992 0.9969749999999998 0.625572 1.0000\n Co Co1 1.0 0.750765 0.992251 0.876646 1.0000\n Co Co2 1.0 0.24923499999999998 0.007748999999999998 0.123354 1.0000\n O O1 1.0 0.9829499999999999 0.7585079999999998 0.885447 1.0000\n O O2 1.0 0.505481 0.779715 0.131932 1.0000\n O O3 1.0 0.010467000000000006 0.779539 0.37861100000000003 1.0000\n O O4 1.0 0.485587 0.757547 0.632787 1.0000\n O O5 1.0 0.5144129999999999 0.24245299999999997 0.36721300000000007 1.0000\n O O6 1.0 0.9895329999999999 0.22046099999999996 0.621389 1.0000\n O O7 1.0 0.494519 0.220285 0.868068 1.0000\n O O8 1.0 0.017049999999999996 0.241492 0.114553 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8Ba\n_chemical_formula_sum \"Li4 Mn2 Co2 O8 Ba1\"\n_cell_length_a 5.047436\n_cell_length_b 5.08305378\n_cell_length_c 6.09404475\n_cell_angle_alpha 91.46642466000002\n_cell_angle_beta 92.13881515\n_cell_angle_gamma 106.53901902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.751882 0.49958499999999995 0.123533 1.0000\n Li Li2 1.0 0.253648 0.502143 0.372433 1.0000\n Li Li3 1.0 0.7463519999999999 0.497857 0.627567 1.0000\n Li Li4 1.0 0.248118 0.500415 0.876467 1.0000\n Mn Mn1 1.0 0.750473 0.003024999999999998 0.3744279999999999 1.0000\n Mn Mn2 1.0 0.24952699999999992 0.9969749999999998 0.625572 1.0000\n Co Co1 1.0 0.750765 0.992251 0.876646 1.0000\n Co Co2 1.0 0.24923499999999998 0.007748999999999998 0.123354 1.0000\n O O1 1.0 0.9829499999999999 0.7585079999999998 0.885447 1.0000\n O O2 1.0 0.505481 0.779715 0.131932 1.0000\n O O3 1.0 0.010467000000000006 0.779539 0.37861100000000003 1.0000\n O O4 1.0 0.485587 0.757547 0.632787 1.0000\n O O5 1.0 0.5144129999999999 0.24245299999999997 0.36721300000000007 1.0000\n O O6 1.0 0.9895329999999999 0.22046099999999996 0.621389 1.0000\n O O7 1.0 0.494519 0.220285 0.868068 1.0000\n O O8 1.0 0.017049999999999996 0.241492 0.114553 1.0000\n Ba Ba1 1.0 0.19084410900000004 0.5676838840000001 0.756483704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d254a96c-7ff6-4189-8c68-f4446103bd20", "mp_id": "mp-1193845", "action_prompt": "Insert a U atom in the line between atoms at indices 22 and 15, and the inserted atom must be 1.76 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6Al7Cu16\n_chemical_formula_sum \"Ho6 Al7 Cu16\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6Al7Cu16U\n_chemical_formula_sum \"Ho6 Al7 Cu16 U1\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n U U1 1.0 0.19292424999999985 0.08482919999999994 0.5293226500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21e7415d-7a4c-47b9-ac27-f644bc601ee0", "mp_id": "mp-1207428", "action_prompt": "Insert a Er atom in the line between atoms at indices 8 and 2, and the inserted atom must be 3.91 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ni4As4\n_chemical_formula_sum \"Zr4 Ni4 As4\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ni4As4Er\n_chemical_formula_sum \"Zr4 Ni4 As4 Er1\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n Er Er1 1.0 0.64 0.16691798519999995 0.6697155805999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "101d78ca-ea5e-496b-9f6d-70b8c7f38aff", "mp_id": "mp-756426", "action_prompt": "Insert a Ti atom in the line between atoms at indices 9 and 11, and the inserted atom must be 1.06 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Nb2O8\n_chemical_formula_sum \"Zr2 Nb2 O8\"\n_cell_length_a 6.36032836\n_cell_length_b 6.36032836\n_cell_length_c 5.14539008\n_cell_angle_alpha 68.33015732\n_cell_angle_beta 68.33015732\n_cell_angle_gamma 113.67927965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.6315609999999999 0.3684389999999998 0.7500000000000003 1.0000\n Zr Zr2 1.0 0.368439 0.631561 0.25 1.0000\n Nb Nb1 1.0 0.10300199999999977 0.8969979999999996 0.7500000000000003 1.0000\n Nb Nb2 1.0 0.896998 0.10300199999999997 0.25 1.0000\n O O1 1.0 0.29079800000000006 0.229823 0.258589 1.0000\n O O2 1.0 0.229823 0.290798 0.758589 1.0000\n O O3 1.0 0.955936 0.38327299999999975 0.35467600000000016 1.0000\n O O4 1.0 0.38327300000000003 0.955936 0.854676 1.0000\n O O5 1.0 0.616727 0.044063999999999985 0.14532400000000006 1.0000\n O O6 1.0 0.044064 0.616727 0.645324 1.0000\n O O7 1.0 0.770177 0.709202 0.241411 1.0000\n O O8 1.0 0.709202 0.770177 0.7414110000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Nb2O8Ti\n_chemical_formula_sum \"Zr2 Nb2 O8 Ti1\"\n_cell_length_a 6.36032836\n_cell_length_b 6.36032836\n_cell_length_c 5.14539008\n_cell_angle_alpha 68.33015732\n_cell_angle_beta 68.33015732\n_cell_angle_gamma 113.67927965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.6315609999999999 0.3684389999999998 0.7500000000000003 1.0000\n Zr Zr2 1.0 0.368439 0.631561 0.25 1.0000\n Nb Nb1 1.0 0.10300199999999977 0.8969979999999996 0.7500000000000003 1.0000\n Nb Nb2 1.0 0.896998 0.10300199999999997 0.25 1.0000\n O O1 1.0 0.29079800000000006 0.229823 0.258589 1.0000\n O O2 1.0 0.229823 0.290798 0.758589 1.0000\n O O3 1.0 0.955936 0.38327299999999975 0.35467600000000016 1.0000\n O O4 1.0 0.38327300000000003 0.955936 0.854676 1.0000\n O O5 1.0 0.616727 0.044063999999999985 0.14532400000000006 1.0000\n O O6 1.0 0.044064 0.616727 0.645324 1.0000\n O O7 1.0 0.770177 0.709202 0.241411 1.0000\n O O8 1.0 0.709202 0.770177 0.7414110000000002 1.0000\n Ti Ti1 1.0 0.211678776 0.6553964 0.6695379240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d27d8d7-12e7-4cd5-a186-7de029e84775", "mp_id": "mp-2223616", "action_prompt": "Insert a Ho atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.61 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCuH4O2F2\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCuH4O2F2Ho\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2 Ho1\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n Ho Ho1 1.0 0.06373580109000015 0.63030266421 0.50750230348 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b33c0586-478c-4820-a653-1fdead627c84", "mp_id": "mp-4279", "action_prompt": "Insert a Al atom in the line between atoms at indices 6 and 4, and the inserted atom must be 2.85 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ge8O20\n_chemical_formula_sum \"Ca4 Ge8 O20\"\n_cell_length_a 5.73313539\n_cell_length_b 7.32176262\n_cell_length_c 8.30649173\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.3649109300000002 0.1661879 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.6350890700000004 0.8338121 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.8649109300000001 0.3338121 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.13508907000000003 0.6661879000000002 1.0000\n Ge Ge1 1.0 0.0 0.60866451 0.14585716000000004 1.0000\n Ge Ge2 1.0 0.0 0.3913354900000002 0.85414284 1.0000\n Ge Ge3 1.0 0.0 0.10866451000000005 0.35414284 1.0000\n Ge Ge4 1.0 0.0 0.89133549 0.64585716 1.0000\n Ge Ge5 1.0 0.25316579 0.5 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.74683421 0.0 0.0 1.0000\n Ge Ge7 1.0 0.74683421 0.5 0.4999999999999999 1.0000\n Ge Ge8 1.0 0.25316579 0.0 0.0 1.0000\n O O1 1.0 0.0 0.84354566 0.07207269 1.0000\n O O2 1.0 0.0 0.15645434000000005 0.92792731 1.0000\n O O3 1.0 0.0 0.34354566000000014 0.42792731 1.0000\n O O4 1.0 0.0 0.65645434 0.57207269 1.0000\n O O5 1.0 0.49999999999999994 0.34259667 0.44485278 1.0000\n O O6 1.0 0.49999999999999994 0.6574033300000003 0.55514722 1.0000\n O O7 1.0 0.49999999999999994 0.8425966700000002 0.05514722 1.0000\n O O8 1.0 0.49999999999999994 0.1574033300000001 0.94485278 1.0000\n O O9 1.0 0.20809732 0.5 0.0 1.0000\n O O10 1.0 0.79190268 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.79190268 0.5 0.0 1.0000\n O O12 1.0 0.20809732 0.0 0.4999999999999999 1.0000\n O O13 1.0 0.23969105999999998 0.10593316 0.2073336 1.0000\n O O14 1.0 0.23969105999999998 0.8940668400000004 0.7926664 1.0000\n O O15 1.0 0.76030894 0.6059331600000003 0.2926664 1.0000\n O O16 1.0 0.76030894 0.39406684000000014 0.7073336 1.0000\n O O17 1.0 0.76030894 0.8940668400000004 0.7926664 1.0000\n O O18 1.0 0.76030894 0.10593316 0.2073336 1.0000\n O O19 1.0 0.23969105999999998 0.39406684000000014 0.7073336 1.0000\n O O20 1.0 0.23969105999999998 0.6059331600000003 0.2926664 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ge8O20Al\n_chemical_formula_sum \"Ca4 Ge8 O20 Al1\"\n_cell_length_a 5.73313539\n_cell_length_b 7.32176262\n_cell_length_c 8.30649173\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.3649109300000002 0.1661879 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.6350890700000004 0.8338121 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.8649109300000001 0.3338121 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.13508907000000003 0.6661879000000002 1.0000\n Ge Ge1 1.0 0.0 0.60866451 0.14585716000000004 1.0000\n Ge Ge2 1.0 0.0 0.3913354900000002 0.85414284 1.0000\n Ge Ge3 1.0 0.0 0.10866451000000005 0.35414284 1.0000\n Ge Ge4 1.0 0.0 0.89133549 0.64585716 1.0000\n Ge Ge5 1.0 0.25316579 0.5 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.74683421 0.0 0.0 1.0000\n Ge Ge7 1.0 0.74683421 0.5 0.4999999999999999 1.0000\n Ge Ge8 1.0 0.25316579 0.0 0.0 1.0000\n O O1 1.0 0.0 0.84354566 0.07207269 1.0000\n O O2 1.0 0.0 0.15645434000000005 0.92792731 1.0000\n O O3 1.0 0.0 0.34354566000000014 0.42792731 1.0000\n O O4 1.0 0.0 0.65645434 0.57207269 1.0000\n O O5 1.0 0.49999999999999994 0.34259667 0.44485278 1.0000\n O O6 1.0 0.49999999999999994 0.6574033300000003 0.55514722 1.0000\n O O7 1.0 0.49999999999999994 0.8425966700000002 0.05514722 1.0000\n O O8 1.0 0.49999999999999994 0.1574033300000001 0.94485278 1.0000\n O O9 1.0 0.20809732 0.5 0.0 1.0000\n O O10 1.0 0.79190268 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.79190268 0.5 0.0 1.0000\n O O12 1.0 0.20809732 0.0 0.4999999999999999 1.0000\n O O13 1.0 0.23969105999999998 0.10593316 0.2073336 1.0000\n O O14 1.0 0.23969105999999998 0.8940668400000004 0.7926664 1.0000\n O O15 1.0 0.76030894 0.6059331600000003 0.2926664 1.0000\n O O16 1.0 0.76030894 0.39406684000000014 0.7073336 1.0000\n O O17 1.0 0.76030894 0.8940668400000004 0.7926664 1.0000\n O O18 1.0 0.76030894 0.10593316 0.2073336 1.0000\n O O19 1.0 0.23969105999999998 0.39406684000000014 0.7073336 1.0000\n O O20 1.0 0.23969105999999998 0.6059331600000003 0.2926664 1.0000\n Al Al1 1.0 0.0 0.46066451 0.20750972128000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "802b75de-9b16-402f-9ce2-11cc2cee87af", "mp_id": "mp-30012", "action_prompt": "Insert a Re atom in the line between atoms at indices 25 and 21, and the inserted atom must be 7.21 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Kr4F28\n_chemical_formula_sum \"Bi4 Kr4 F28\"\n_cell_length_a 10.59321774\n_cell_length_b 5.29125236\n_cell_length_c 11.01870519\n_cell_angle_alpha 84.47635688\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.99102314 0.6023694099999999 0.7336603000000002 1.0000\n Bi Bi2 1.0 0.49102313999999997 0.3976305900000001 0.7663397 1.0000\n Bi Bi3 1.0 0.00897686 0.39763059 0.2663397 1.0000\n Bi Bi4 1.0 0.50897686 0.60236941 0.2336603 1.0000\n Kr Kr1 1.0 0.23588411 0.9871356199999999 0.52489648 1.0000\n Kr Kr2 1.0 0.73588411 0.012864379999999979 0.97510352 1.0000\n Kr Kr3 1.0 0.7641158899999999 0.01286438 0.47510352 1.0000\n Kr Kr4 1.0 0.26411589 0.9871356199999999 0.02489648 1.0000\n F F1 1.0 0.38369364 0.14917991999999997 0.4808454700000001 1.0000\n F F2 1.0 0.88369364 0.85082008 0.01915453 1.0000\n F F3 1.0 0.61630636 0.8508200799999998 0.51915453 1.0000\n F F4 1.0 0.11630636 0.14917992 0.98084547 1.0000\n F F5 1.0 0.6369312 0.49786104 0.11386137 1.0000\n F F6 1.0 0.1369312 0.50213896 0.38613863 1.0000\n F F7 1.0 0.3630688 0.5021389599999999 0.88613863 1.0000\n F F8 1.0 0.8630688 0.49786104 0.61386137 1.0000\n F F9 1.0 0.61331045 0.9164568999999999 0.24705711 1.0000\n F F10 1.0 0.11331045 0.08354309999999997 0.25294289 1.0000\n F F11 1.0 0.38668955 0.08354310000000001 0.75294289 1.0000\n F F12 1.0 0.8866895499999999 0.9164568999999999 0.74705711 1.0000\n F F13 1.0 0.43475162000000006 0.8122224599999999 0.06966269 1.0000\n F F14 1.0 0.93475162 0.18777754 0.43033731 1.0000\n F F15 1.0 0.56524838 0.18777754 0.93033731 1.0000\n F F16 1.0 0.06524838 0.8122224599999999 0.56966269 1.0000\n F F17 1.0 0.58700369 0.41272719 0.38097252000000004 1.0000\n F F18 1.0 0.08700369 0.58727281 0.11902748 1.0000\n F F19 1.0 0.41299631 0.58727281 0.6190274800000001 1.0000\n F F20 1.0 0.91299631 0.41272719 0.88097252 1.0000\n F F21 1.0 0.39396276 0.32032177 0.19414330000000002 1.0000\n F F22 1.0 0.8939627600000001 0.67967823 0.30585670000000004 1.0000\n F F23 1.0 0.60603724 0.6796782300000002 0.8058567 1.0000\n F F24 1.0 0.10603724 0.3203217699999999 0.6941433 1.0000\n F F25 1.0 0.13418245 0.7569533299999998 0.81896611 1.0000\n F F26 1.0 0.63418245 0.24304667 0.68103389 1.0000\n F F27 1.0 0.8658175500000002 0.24304667 0.18103389 1.0000\n F F28 1.0 0.36581755 0.7569533299999999 0.31896611 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Kr4F28Re\n_chemical_formula_sum \"Bi4 Kr4 F28 Re1\"\n_cell_length_a 10.59321774\n_cell_length_b 5.29125236\n_cell_length_c 11.01870519\n_cell_angle_alpha 84.47635688\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.99102314 0.6023694099999999 0.7336603000000002 1.0000\n Bi Bi2 1.0 0.49102313999999997 0.3976305900000001 0.7663397 1.0000\n Bi Bi3 1.0 0.00897686 0.39763059 0.2663397 1.0000\n Bi Bi4 1.0 0.50897686 0.60236941 0.2336603 1.0000\n Kr Kr1 1.0 0.23588411 0.9871356199999999 0.52489648 1.0000\n Kr Kr2 1.0 0.73588411 0.012864379999999979 0.97510352 1.0000\n Kr Kr3 1.0 0.7641158899999999 0.01286438 0.47510352 1.0000\n Kr Kr4 1.0 0.26411589 0.9871356199999999 0.02489648 1.0000\n F F1 1.0 0.38369364 0.14917991999999997 0.4808454700000001 1.0000\n F F2 1.0 0.88369364 0.85082008 0.01915453 1.0000\n F F3 1.0 0.61630636 0.8508200799999998 0.51915453 1.0000\n F F4 1.0 0.11630636 0.14917992 0.98084547 1.0000\n F F5 1.0 0.6369312 0.49786104 0.11386137 1.0000\n F F6 1.0 0.1369312 0.50213896 0.38613863 1.0000\n F F7 1.0 0.3630688 0.5021389599999999 0.88613863 1.0000\n F F8 1.0 0.8630688 0.49786104 0.61386137 1.0000\n F F9 1.0 0.61331045 0.9164568999999999 0.24705711 1.0000\n F F10 1.0 0.11331045 0.08354309999999997 0.25294289 1.0000\n F F11 1.0 0.38668955 0.08354310000000001 0.75294289 1.0000\n F F12 1.0 0.8866895499999999 0.9164568999999999 0.74705711 1.0000\n F F13 1.0 0.43475162000000006 0.8122224599999999 0.06966269 1.0000\n F F14 1.0 0.93475162 0.18777754 0.43033731 1.0000\n F F15 1.0 0.56524838 0.18777754 0.93033731 1.0000\n F F16 1.0 0.06524838 0.8122224599999999 0.56966269 1.0000\n F F17 1.0 0.58700369 0.41272719 0.38097252000000004 1.0000\n F F18 1.0 0.08700369 0.58727281 0.11902748 1.0000\n F F19 1.0 0.41299631 0.58727281 0.6190274800000001 1.0000\n F F20 1.0 0.91299631 0.41272719 0.88097252 1.0000\n F F21 1.0 0.39396276 0.32032177 0.19414330000000002 1.0000\n F F22 1.0 0.8939627600000001 0.67967823 0.30585670000000004 1.0000\n F F23 1.0 0.60603724 0.6796782300000002 0.8058567 1.0000\n F F24 1.0 0.10603724 0.3203217699999999 0.6941433 1.0000\n F F25 1.0 0.13418245 0.7569533299999998 0.81896611 1.0000\n F F26 1.0 0.63418245 0.24304667 0.68103389 1.0000\n F F27 1.0 0.8658175500000002 0.24304667 0.18103389 1.0000\n F F28 1.0 0.36581755 0.7569533299999999 0.31896611 1.0000\n Re Re1 1.0 0.7126416623399999 0.29244530073999997 0.34877413453999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7916339-e53b-4862-98d1-2245f5fb9269", "mp_id": "mp-740718", "action_prompt": "Insert a Pb atom in the line between atoms at indices 37 and 30, and the inserted atom must be 0.96 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8H48N16Cl24\n_chemical_formula_sum \"Al8 H48 N16 Cl24\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8H48N16Cl24Pb\n_chemical_formula_sum \"Al8 H48 N16 Cl24 Pb1\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n Pb Pb1 1.0 0.41215866800000006 0.8827894040000002 0.10948707199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "625baba5-7e4f-4715-9ce2-862e27bebab7", "mp_id": "mp-752785", "action_prompt": "Insert a Es atom in the line between atoms at indices 14 and 6, and the inserted atom must be 1.36 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4U4O17\n_chemical_formula_sum \"Sm4 U4 O17\"\n_cell_length_a 9.36074547\n_cell_length_b 9.360745469999998\n_cell_length_c 3.835323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.25612350000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sm Sm2 1.0 0.125567 0.874433 0.0 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm4 1.0 0.8744330000000001 0.125567 0.0 1.0000\n U U1 1.0 0.25022 0.25022 0.49999999999999994 1.0000\n U U2 1.0 0.380267 0.619733 0.0 1.0000\n U U3 1.0 0.6197329999999999 0.380267 0.0 1.0000\n U U4 1.0 0.74978 0.74978 0.49999999999999994 1.0000\n O O1 1.0 0.016043000000000016 0.24891700000000003 0.49999999999999994 1.0000\n O O2 1.0 0.9839570000000001 0.7510830000000001 0.49999999999999994 1.0000\n O O3 1.0 0.24760400000000002 0.49124 0.49999999999999994 1.0000\n O O4 1.0 0.14767 0.619011 0.0 1.0000\n O O5 1.0 0.49124000000000007 0.24760400000000002 0.49999999999999994 1.0000\n O O6 1.0 0.359018 0.359018 0.0 1.0000\n O O7 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O8 1.0 0.640982 0.640982 0.0 1.0000\n O O9 1.0 0.85233 0.380989 0.0 1.0000\n O O10 1.0 0.248917 0.016043000000000005 0.49999999999999994 1.0000\n O O11 1.0 0.380989 0.85233 0.0 1.0000\n O O12 1.0 0.135162 0.13516200000000003 0.0 1.0000\n O O13 1.0 0.752396 0.50876 0.49999999999999994 1.0000\n O O14 1.0 0.50876 0.752396 0.49999999999999994 1.0000\n O O15 1.0 0.8648380000000001 0.864838 0.0 1.0000\n O O16 1.0 0.7510829999999998 0.983957 0.49999999999999994 1.0000\n O O17 1.0 0.619011 0.14767 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4U4O17Es\n_chemical_formula_sum \"Sm4 U4 O17 Es1\"\n_cell_length_a 9.36074547\n_cell_length_b 9.360745469999998\n_cell_length_c 3.835323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.25612350000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sm Sm2 1.0 0.125567 0.874433 0.0 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm4 1.0 0.8744330000000001 0.125567 0.0 1.0000\n U U1 1.0 0.25022 0.25022 0.49999999999999994 1.0000\n U U2 1.0 0.380267 0.619733 0.0 1.0000\n U U3 1.0 0.6197329999999999 0.380267 0.0 1.0000\n U U4 1.0 0.74978 0.74978 0.49999999999999994 1.0000\n O O1 1.0 0.016043000000000016 0.24891700000000003 0.49999999999999994 1.0000\n O O2 1.0 0.9839570000000001 0.7510830000000001 0.49999999999999994 1.0000\n O O3 1.0 0.24760400000000002 0.49124 0.49999999999999994 1.0000\n O O4 1.0 0.14767 0.619011 0.0 1.0000\n O O5 1.0 0.49124000000000007 0.24760400000000002 0.49999999999999994 1.0000\n O O6 1.0 0.359018 0.359018 0.0 1.0000\n O O7 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O8 1.0 0.640982 0.640982 0.0 1.0000\n O O9 1.0 0.85233 0.380989 0.0 1.0000\n O O10 1.0 0.248917 0.016043000000000005 0.49999999999999994 1.0000\n O O11 1.0 0.380989 0.85233 0.0 1.0000\n O O12 1.0 0.135162 0.13516200000000003 0.0 1.0000\n O O13 1.0 0.752396 0.50876 0.49999999999999994 1.0000\n O O14 1.0 0.50876 0.752396 0.49999999999999994 1.0000\n O O15 1.0 0.8648380000000001 0.864838 0.0 1.0000\n O O16 1.0 0.7510829999999998 0.983957 0.49999999999999994 1.0000\n O O17 1.0 0.619011 0.14767 0.0 1.0000\n Es Es1 1.0 0.5616624949999999 0.43833750499999996 0.24249999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9fa163e0-6d8c-4e85-84e0-baeb4d1c3d46", "mp_id": "mp-721707", "action_prompt": "Insert a Th atom in the line between atoms at indices 22 and 36, and the inserted atom must be 3.67 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C12N16O12\n_chemical_formula_sum \"H24 C12 N16 O12\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C12N16O12Th\n_chemical_formula_sum \"H24 C12 N16 O12 Th1\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n Th Th1 1.0 0.4029823222000001 0.19592487120000004 0.5466123313999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "814c888a-59ff-473d-a93d-5f86c8eb6baf", "mp_id": "mp-1078280", "action_prompt": "Insert a Er atom in the line between atoms at indices 5 and 4, and the inserted atom must be 1.74 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ga2Pd4\n_chemical_formula_sum \"Ca4 Ga2 Pd4\"\n_cell_length_a 5.71127494\n_cell_length_b 5.71127494\n_cell_length_c 7.784373920000001\n_cell_angle_alpha 78.83040982\n_cell_angle_beta 78.83040982\n_cell_angle_gamma 59.933964769999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.78474213 0.51519966 0.35025151 1.0000\n Ca Ca2 1.0 0.48480033999999994 0.21525787000000002 0.14974849 1.0000\n Ca Ca3 1.0 0.21525786999999993 0.48480034 0.64974849 1.0000\n Ca Ca4 1.0 0.51519966 0.78474213 0.8502515100000003 1.0000\n Ga Ga1 1.0 0.1332344 0.8667656 0.25 1.0000\n Ga Ga2 1.0 0.8667655999999998 0.1332344 0.7500000000000003 1.0000\n Pd Pd1 1.0 0.004252109999999934 0.7404351400000001 0.00248404 1.0000\n Pd Pd2 1.0 0.25956486 0.9957478900000001 0.49751596 1.0000\n Pd Pd3 1.0 0.9957478899999999 0.25956486 0.9975159600000002 1.0000\n Pd Pd4 1.0 0.74043514 0.004252109999999999 0.50248404 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ga2Pd4Er\n_chemical_formula_sum \"Ca4 Ga2 Pd4 Er1\"\n_cell_length_a 5.71127494\n_cell_length_b 5.71127494\n_cell_length_c 7.784373920000001\n_cell_angle_alpha 78.83040982\n_cell_angle_beta 78.83040982\n_cell_angle_gamma 59.933964769999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.78474213 0.51519966 0.35025151 1.0000\n Ca Ca2 1.0 0.48480033999999994 0.21525787000000002 0.14974849 1.0000\n Ca Ca3 1.0 0.21525786999999993 0.48480034 0.64974849 1.0000\n Ca Ca4 1.0 0.51519966 0.78474213 0.8502515100000003 1.0000\n Ga Ga1 1.0 0.1332344 0.8667656 0.25 1.0000\n Ga Ga2 1.0 0.8667655999999998 0.1332344 0.7500000000000003 1.0000\n Pd Pd1 1.0 0.004252109999999934 0.7404351400000001 0.00248404 1.0000\n Pd Pd2 1.0 0.25956486 0.9957478900000001 0.49751596 1.0000\n Pd Pd3 1.0 0.9957478899999999 0.25956486 0.9975159600000002 1.0000\n Pd Pd4 1.0 0.74043514 0.004252109999999999 0.50248404 1.0000\n Er Er1 1.0 0.6430385839999999 0.35696141600000003 0.5975000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d439d128-0dc2-4807-bcdf-794c8e928349", "mp_id": "mp-2228948", "action_prompt": "Insert a Nh atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.77 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgSb2P2H2O10\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgSb2P2H2O10Nh\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10 Nh1\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n Nh Nh1 1.0 0.25463023329 0.05497478181999999 0.30622810698 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19522a7c-f460-473f-8190-da6682f1e9cd", "mp_id": "mp-1078929", "action_prompt": "Insert a Pb atom in the line between atoms at indices 0 and 4, and the inserted atom must be 0.81 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4Br4N2\n_chemical_formula_sum \"Hg4 Br4 N2\"\n_cell_length_a 7.20815582\n_cell_length_b 7.208155820000001\n_cell_length_c 6.247823\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999833000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Hg Hg2 1.0 0.497839 0.0 0.0 1.0000\n Hg Hg3 1.0 0.502161 0.502161 0.0 1.0000\n Hg Hg4 1.0 0.0 0.497839 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n Br Br2 1.0 0.365382 0.0 0.49999999999999983 1.0000\n Br Br3 1.0 0.634618 0.634618 0.49999999999999983 1.0000\n Br Br4 1.0 3.080463442659475e-17 0.36538199999999993 0.49999999999999983 1.0000\n N N1 1.0 0.666667 0.333333 0.0 1.0000\n N N2 1.0 0.3333330000000001 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4Br4N2Pb\n_chemical_formula_sum \"Hg4 Br4 N2 Pb1\"\n_cell_length_a 7.20815582\n_cell_length_b 7.208155820000001\n_cell_length_c 6.247823\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999833000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Hg Hg2 1.0 0.497839 0.0 0.0 1.0000\n Hg Hg3 1.0 0.502161 0.502161 0.0 1.0000\n Hg Hg4 1.0 0.0 0.497839 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n Br Br2 1.0 0.365382 0.0 0.49999999999999983 1.0000\n Br Br3 1.0 0.634618 0.634618 0.49999999999999983 1.0000\n Br Br4 1.0 3.080463442659475e-17 0.36538199999999993 0.49999999999999983 1.0000\n N N1 1.0 0.666667 0.333333 0.0 1.0000\n N N2 1.0 0.3333330000000001 0.666667 0.0 1.0000\n Pb Pb1 1.0 0.0 0.0 0.3709999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f10b08b-d764-457c-b51a-2cc96332738b", "mp_id": "mp-1212544", "action_prompt": "Insert a Tm atom in the line between atoms at indices 18 and 14, and the inserted atom must be 0.83 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3V3H6O7\n_chemical_formula_sum \"Na3 V3 H6 O7\"\n_cell_length_a 11.36722494\n_cell_length_b 9.53428863\n_cell_length_c 9.20006227\n_cell_angle_alpha 116.24429008\n_cell_angle_beta 99.17871412\n_cell_angle_gamma 91.60163884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.869268 0.522017 0.690909 1.0000\n Na Na2 1.0 0.907682 0.8781919999999999 0.5152819999999997 1.0000\n Na Na3 1.0 0.550228 0.893878 0.983124 1.0000\n V V1 1.0 0.8020990000000001 0.9453110000000001 0.8569299999999996 1.0000\n V V2 1.0 0.046095999999999956 0.838936 0.8584079999999996 1.0000\n V V3 1.0 0.9367470000000001 0.009507 0.191936 1.0000\n H H1 1.0 0.729347 0.620255 0.99566 1.0000\n H H2 1.0 0.604888 0.720984 0.133692 1.0000\n H H3 1.0 0.672108 0.6696310000000001 0.774654 1.0000\n H H4 1.0 0.789607 0.757459 0.176916 1.0000\n H H5 1.0 0.491936 0.7760340000000001 0.222777 1.0000\n H H6 1.0 0.612669 0.492761 0.735267 1.0000\n O O1 1.0 0.663097 0.82496 0.795113 1.0000\n O O2 1.0 0.050825999999999996 0.63828 0.765429 1.0000\n O O3 1.0 0.876865 0.921765 0.300893 1.0000\n O O4 1.0 0.961932 0.015051999999999805 0.9892189999999998 1.0000\n O O5 1.0 0.729818 0.659241 0.114777 1.0000\n O O6 1.0 0.525373 0.7695260000000002 0.129938 1.0000\n O O7 1.0 0.689603 0.556399 0.769076 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3V3H6O7Tm\n_chemical_formula_sum \"Na3 V3 H6 O7 Tm1\"\n_cell_length_a 11.36722494\n_cell_length_b 9.53428863\n_cell_length_c 9.20006227\n_cell_angle_alpha 116.24429008\n_cell_angle_beta 99.17871412\n_cell_angle_gamma 91.60163884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.869268 0.522017 0.690909 1.0000\n Na Na2 1.0 0.907682 0.8781919999999999 0.5152819999999997 1.0000\n Na Na3 1.0 0.550228 0.893878 0.983124 1.0000\n V V1 1.0 0.8020990000000001 0.9453110000000001 0.8569299999999996 1.0000\n V V2 1.0 0.046095999999999956 0.838936 0.8584079999999996 1.0000\n V V3 1.0 0.9367470000000001 0.009507 0.191936 1.0000\n H H1 1.0 0.729347 0.620255 0.99566 1.0000\n H H2 1.0 0.604888 0.720984 0.133692 1.0000\n H H3 1.0 0.672108 0.6696310000000001 0.774654 1.0000\n H H4 1.0 0.789607 0.757459 0.176916 1.0000\n H H5 1.0 0.491936 0.7760340000000001 0.222777 1.0000\n H H6 1.0 0.612669 0.492761 0.735267 1.0000\n O O1 1.0 0.663097 0.82496 0.795113 1.0000\n O O2 1.0 0.050825999999999996 0.63828 0.765429 1.0000\n O O3 1.0 0.876865 0.921765 0.300893 1.0000\n O O4 1.0 0.961932 0.015051999999999805 0.9892189999999998 1.0000\n O O5 1.0 0.729818 0.659241 0.114777 1.0000\n O O6 1.0 0.525373 0.7695260000000002 0.129938 1.0000\n O O7 1.0 0.689603 0.556399 0.769076 1.0000\n Tm Tm1 1.0 0.7113253919999999 0.598781456 0.714766772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fd43b2e-78a6-4004-a8db-7d5fffad08e2", "mp_id": "mp-771136", "action_prompt": "Insert a Sm atom in the line between atoms at indices 17 and 33, and the inserted atom must be 4.73 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Se6O24\n_chemical_formula_sum \"Ho4 Se6 O24\"\n_cell_length_a 9.83310587\n_cell_length_b 9.83317571\n_cell_length_c 9.83311331\n_cell_angle_alpha 58.05414921999998\n_cell_angle_beta 58.05380574\n_cell_angle_gamma 58.05413616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.64315232 0.64315685 0.64315682 1.0000\n Ho Ho2 1.0 0.3568435399999997 0.356846 0.35684242 1.0000\n Ho Ho3 1.0 0.1431506 0.14315666 0.14315829 1.0000\n Ho Ho4 1.0 0.8568472499999998 0.8568389499999999 0.8568462 1.0000\n Se Se1 1.0 0.74999796 0.0359017 0.46409712 1.0000\n Se Se2 1.0 0.96409277 0.53589978 0.25000332 1.0000\n Se Se3 1.0 0.53590723 0.24999441999999997 0.96409983 1.0000\n Se Se4 1.0 0.4640984799999999 0.74999492 0.03590915 1.0000\n Se Se5 1.0 0.035902260000000165 0.46409675000000006 0.7500014199999997 1.0000\n Se Se6 1.0 0.24999901000000002 0.96409874 0.53590212 1.0000\n O O1 1.0 0.91812761 0.06282588000000007 0.2933873699999998 1.0000\n O O2 1.0 0.77524636 0.0068009699999999965 0.63080117 1.0000\n O O3 1.0 0.9931995 0.36919303000000003 0.2247586699999999 1.0000\n O O4 1.0 0.7066122700000002 0.08187010000000008 0.9371763099999997 1.0000\n O O5 1.0 0.58187324 0.20661169000000001 0.43717435 1.0000\n O O6 1.0 0.86919398 0.49320627 0.72475498 1.0000\n O O7 1.0 0.50679988 0.27524255 0.13080565999999996 1.0000\n O O8 1.0 0.79338893 0.56282097 0.41813161 1.0000\n O O9 1.0 0.9371726499999999 0.70660465 0.08187398 1.0000\n O O10 1.0 0.56282979 0.41812373 0.79339224 1.0000\n O O11 1.0 0.3692019900000001 0.2247533900000001 0.9931946599999997 1.0000\n O O12 1.0 0.27524176 0.13080827000000003 0.506796 1.0000\n O O13 1.0 0.72475385 0.86920088 0.49319664 1.0000\n O O14 1.0 0.6308056199999998 0.77524274 0.00680038 1.0000\n O O15 1.0 0.43717918 0.58186873 0.20661315 1.0000\n O O16 1.0 0.06282287000000002 0.29339442999999993 0.91812733 1.0000\n O O17 1.0 0.2066043599999999 0.4371782 0.581872 1.0000\n O O18 1.0 0.4932009799999999 0.72475386 0.8691995499999999 1.0000\n O O19 1.0 0.13080011000000005 0.5068 0.27524546999999994 1.0000\n O O20 1.0 0.41812904000000006 0.79339763 0.56281982 1.0000\n O O21 1.0 0.29339501999999995 0.91812349 0.06282852 1.0000\n O O22 1.0 0.006799129999999948 0.6308093 0.77523934 1.0000\n O O23 1.0 0.22475878000000002 0.9932042300000001 0.3691914099999999 1.0000\n O O24 1.0 0.08187068999999995 0.93717926 0.70660372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Se6O24Sm\n_chemical_formula_sum \"Ho4 Se6 O24 Sm1\"\n_cell_length_a 9.83310587\n_cell_length_b 9.83317571\n_cell_length_c 9.83311331\n_cell_angle_alpha 58.05414921999998\n_cell_angle_beta 58.05380574\n_cell_angle_gamma 58.05413616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.64315232 0.64315685 0.64315682 1.0000\n Ho Ho2 1.0 0.3568435399999997 0.356846 0.35684242 1.0000\n Ho Ho3 1.0 0.1431506 0.14315666 0.14315829 1.0000\n Ho Ho4 1.0 0.8568472499999998 0.8568389499999999 0.8568462 1.0000\n Se Se1 1.0 0.74999796 0.0359017 0.46409712 1.0000\n Se Se2 1.0 0.96409277 0.53589978 0.25000332 1.0000\n Se Se3 1.0 0.53590723 0.24999441999999997 0.96409983 1.0000\n Se Se4 1.0 0.4640984799999999 0.74999492 0.03590915 1.0000\n Se Se5 1.0 0.035902260000000165 0.46409675000000006 0.7500014199999997 1.0000\n Se Se6 1.0 0.24999901000000002 0.96409874 0.53590212 1.0000\n O O1 1.0 0.91812761 0.06282588000000007 0.2933873699999998 1.0000\n O O2 1.0 0.77524636 0.0068009699999999965 0.63080117 1.0000\n O O3 1.0 0.9931995 0.36919303000000003 0.2247586699999999 1.0000\n O O4 1.0 0.7066122700000002 0.08187010000000008 0.9371763099999997 1.0000\n O O5 1.0 0.58187324 0.20661169000000001 0.43717435 1.0000\n O O6 1.0 0.86919398 0.49320627 0.72475498 1.0000\n O O7 1.0 0.50679988 0.27524255 0.13080565999999996 1.0000\n O O8 1.0 0.79338893 0.56282097 0.41813161 1.0000\n O O9 1.0 0.9371726499999999 0.70660465 0.08187398 1.0000\n O O10 1.0 0.56282979 0.41812373 0.79339224 1.0000\n O O11 1.0 0.3692019900000001 0.2247533900000001 0.9931946599999997 1.0000\n O O12 1.0 0.27524176 0.13080827000000003 0.506796 1.0000\n O O13 1.0 0.72475385 0.86920088 0.49319664 1.0000\n O O14 1.0 0.6308056199999998 0.77524274 0.00680038 1.0000\n O O15 1.0 0.43717918 0.58186873 0.20661315 1.0000\n O O16 1.0 0.06282287000000002 0.29339442999999993 0.91812733 1.0000\n O O17 1.0 0.2066043599999999 0.4371782 0.581872 1.0000\n O O18 1.0 0.4932009799999999 0.72475386 0.8691995499999999 1.0000\n O O19 1.0 0.13080011000000005 0.5068 0.27524546999999994 1.0000\n O O20 1.0 0.41812904000000006 0.79339763 0.56281982 1.0000\n O O21 1.0 0.29339501999999995 0.91812349 0.06282852 1.0000\n O O22 1.0 0.006799129999999948 0.6308093 0.77523934 1.0000\n O O23 1.0 0.22475878000000002 0.9932042300000001 0.3691914099999999 1.0000\n O O24 1.0 0.08187068999999995 0.93717926 0.70660372 1.0000\n Sm Sm1 1.0 0.21065549144000012 0.8694204095099999 0.65439026809 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d8d273f-c52b-4418-9574-602675c41f20", "mp_id": "mp-775339", "action_prompt": "Insert a Mc atom in the line between atoms at indices 44 and 6, and the inserted atom must be 3.87 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Si12O30\n_chemical_formula_sum \"Li4 V2 Si12 O30\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Si12O30Mc\n_chemical_formula_sum \"Li4 V2 Si12 O30 Mc1\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n Mc Mc1 1.0 0.516980084 0.18766660799999998 0.329314304 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1068a93-0df0-48ce-a7d3-f745dd2f9b2f", "mp_id": "mp-1213259", "action_prompt": "Insert a Ba atom in the line between atoms at indices 0 and 30, and the inserted atom must be 3.49 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn32Sn20\n_chemical_formula_sum \"Mn32 Sn20\"\n_cell_length_a 5.4564\n_cell_length_b 7.510068\n_cell_length_c 21.53213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.8389269999999996 0.69891 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.161073 0.30109 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.6610729999999997 0.19891 1.0000\n Mn Mn4 1.0 0.25 0.3389269999999998 0.8010900000000001 1.0000\n Mn Mn5 1.0 0.006448 0.5124089999999999 0.703551 1.0000\n Mn Mn6 1.0 0.9935520000000001 0.487591 0.296449 1.0000\n Mn Mn7 1.0 0.9935520000000001 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn8 1.0 0.506448 0.487591 0.296449 1.0000\n Mn Mn9 1.0 0.006448 0.012408999999999995 0.796449 1.0000\n Mn Mn10 1.0 0.493552 0.5124089999999999 0.703551 1.0000\n Mn Mn11 1.0 0.493552 0.012408999999999995 0.796449 1.0000\n Mn Mn12 1.0 0.506448 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn13 1.0 0.25 0.840356 0.10273300000000002 1.0000\n Mn Mn14 1.0 0.7499999999999999 0.159644 0.897267 1.0000\n Mn Mn15 1.0 0.7499999999999999 0.6596439999999999 0.602733 1.0000\n Mn Mn16 1.0 0.25 0.3403559999999998 0.397267 1.0000\n Mn Mn17 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn18 1.0 0.0 0.0 0.0 1.0000\n Mn Mn19 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn21 1.0 0.25 0.3349639999999998 0.002689 1.0000\n Mn Mn22 1.0 0.7499999999999999 0.6650359999999996 0.9973110000000001 1.0000\n Mn Mn23 1.0 0.7499999999999999 0.165036 0.502689 1.0000\n Mn Mn24 1.0 0.25 0.8349639999999997 0.49731100000000006 1.0000\n Mn Mn25 1.0 0.999764 0.9791299999999996 0.597757 1.0000\n Mn Mn26 1.0 0.000236 0.02087 0.4022430000000001 1.0000\n Mn Mn27 1.0 0.000236 0.5208699999999997 0.097757 1.0000\n Mn Mn28 1.0 0.49976399999999993 0.02087 0.4022430000000001 1.0000\n Mn Mn29 1.0 0.999764 0.47912999999999983 0.902243 1.0000\n Mn Mn30 1.0 0.500236 0.9791299999999996 0.597757 1.0000\n Mn Mn31 1.0 0.500236 0.47912999999999983 0.902243 1.0000\n Mn Mn32 1.0 0.49976399999999993 0.5208699999999997 0.097757 1.0000\n Sn Sn1 1.0 0.25 0.6860249999999997 0.9895090000000001 1.0000\n Sn Sn2 1.0 0.7499999999999999 0.313975 0.010491 1.0000\n Sn Sn3 1.0 0.7499999999999999 0.8139749999999997 0.489509 1.0000\n Sn Sn4 1.0 0.25 0.18602499999999994 0.510491 1.0000\n Sn Sn5 1.0 0.25 0.65392 0.20663800000000002 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.34607999999999983 0.7933620000000001 1.0000\n Sn Sn7 1.0 0.7499999999999999 0.8460799999999997 0.706638 1.0000\n Sn Sn8 1.0 0.25 0.15391999999999995 0.293362 1.0000\n Sn Sn9 1.0 0.25 0.690092 0.385867 1.0000\n Sn Sn10 1.0 0.7499999999999999 0.309908 0.614133 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.8099079999999999 0.885867 1.0000\n Sn Sn12 1.0 0.25 0.19009199999999993 0.11413300000000001 1.0000\n Sn Sn13 1.0 0.25 0.6869729999999996 0.8107160000000001 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.313027 0.189284 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.8130269999999997 0.310716 1.0000\n Sn Sn16 1.0 0.25 0.186973 0.689284 1.0000\n Sn Sn17 1.0 0.25 0.631167 0.599486 1.0000\n Sn Sn18 1.0 0.7499999999999999 0.368833 0.400514 1.0000\n Sn Sn19 1.0 0.7499999999999999 0.8688329999999997 0.099486 1.0000\n Sn Sn20 1.0 0.25 0.131167 0.900514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn32Sn20Ba\n_chemical_formula_sum \"Mn32 Sn20 Ba1\"\n_cell_length_a 5.4564\n_cell_length_b 7.510068\n_cell_length_c 21.53213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.8389269999999996 0.69891 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.161073 0.30109 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.6610729999999997 0.19891 1.0000\n Mn Mn4 1.0 0.25 0.3389269999999998 0.8010900000000001 1.0000\n Mn Mn5 1.0 0.006448 0.5124089999999999 0.703551 1.0000\n Mn Mn6 1.0 0.9935520000000001 0.487591 0.296449 1.0000\n Mn Mn7 1.0 0.9935520000000001 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn8 1.0 0.506448 0.487591 0.296449 1.0000\n Mn Mn9 1.0 0.006448 0.012408999999999995 0.796449 1.0000\n Mn Mn10 1.0 0.493552 0.5124089999999999 0.703551 1.0000\n Mn Mn11 1.0 0.493552 0.012408999999999995 0.796449 1.0000\n Mn Mn12 1.0 0.506448 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn13 1.0 0.25 0.840356 0.10273300000000002 1.0000\n Mn Mn14 1.0 0.7499999999999999 0.159644 0.897267 1.0000\n Mn Mn15 1.0 0.7499999999999999 0.6596439999999999 0.602733 1.0000\n Mn Mn16 1.0 0.25 0.3403559999999998 0.397267 1.0000\n Mn Mn17 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn18 1.0 0.0 0.0 0.0 1.0000\n Mn Mn19 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn21 1.0 0.25 0.3349639999999998 0.002689 1.0000\n Mn Mn22 1.0 0.7499999999999999 0.6650359999999996 0.9973110000000001 1.0000\n Mn Mn23 1.0 0.7499999999999999 0.165036 0.502689 1.0000\n Mn Mn24 1.0 0.25 0.8349639999999997 0.49731100000000006 1.0000\n Mn Mn25 1.0 0.999764 0.9791299999999996 0.597757 1.0000\n Mn Mn26 1.0 0.000236 0.02087 0.4022430000000001 1.0000\n Mn Mn27 1.0 0.000236 0.5208699999999997 0.097757 1.0000\n Mn Mn28 1.0 0.49976399999999993 0.02087 0.4022430000000001 1.0000\n Mn Mn29 1.0 0.999764 0.47912999999999983 0.902243 1.0000\n Mn Mn30 1.0 0.500236 0.9791299999999996 0.597757 1.0000\n Mn Mn31 1.0 0.500236 0.47912999999999983 0.902243 1.0000\n Mn Mn32 1.0 0.49976399999999993 0.5208699999999997 0.097757 1.0000\n Sn Sn1 1.0 0.25 0.6860249999999997 0.9895090000000001 1.0000\n Sn Sn2 1.0 0.7499999999999999 0.313975 0.010491 1.0000\n Sn Sn3 1.0 0.7499999999999999 0.8139749999999997 0.489509 1.0000\n Sn Sn4 1.0 0.25 0.18602499999999994 0.510491 1.0000\n Sn Sn5 1.0 0.25 0.65392 0.20663800000000002 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.34607999999999983 0.7933620000000001 1.0000\n Sn Sn7 1.0 0.7499999999999999 0.8460799999999997 0.706638 1.0000\n Sn Sn8 1.0 0.25 0.15391999999999995 0.293362 1.0000\n Sn Sn9 1.0 0.25 0.690092 0.385867 1.0000\n Sn Sn10 1.0 0.7499999999999999 0.309908 0.614133 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.8099079999999999 0.885867 1.0000\n Sn Sn12 1.0 0.25 0.19009199999999993 0.11413300000000001 1.0000\n Sn Sn13 1.0 0.25 0.6869729999999996 0.8107160000000001 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.313027 0.189284 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.8130269999999997 0.310716 1.0000\n Sn Sn16 1.0 0.25 0.186973 0.689284 1.0000\n Sn Sn17 1.0 0.25 0.631167 0.599486 1.0000\n Sn Sn18 1.0 0.7499999999999999 0.368833 0.400514 1.0000\n Sn Sn19 1.0 0.7499999999999999 0.8688329999999997 0.099486 1.0000\n Sn Sn20 1.0 0.25 0.131167 0.900514 1.0000\n Ba Ba1 1.0 0.414154816 0.6029001679999998 0.832296448 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58be7ecf-207c-4a20-8777-c5f411369d59", "mp_id": "mp-1226671", "action_prompt": "Insert a Am atom in the line between atoms at indices 21 and 3, and the inserted atom must be 0.63 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4P6H22N4O18\n_chemical_formula_sum \"Co4 P6 H22 N4 O18\"\n_cell_length_a 5.43236963\n_cell_length_b 5.43236963\n_cell_length_c 19.001666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.167298 1.0000\n Co Co2 1.0 0.3333329999999998 0.6666669999999998 0.667298 1.0000\n Co Co3 1.0 0.3333329999999998 0.6666669999999998 0.823674 1.0000\n Co Co4 1.0 0.666667 0.333333 0.323674 1.0000\n P P1 1.0 0.0 0.0 0.127613 1.0000\n P P2 1.0 0.0 0.0 0.627613 1.0000\n P P3 1.0 0.0 0.0 0.8692020000000001 1.0000\n P P4 1.0 0.0 0.0 0.369202 1.0000\n P P5 1.0 0.3333329999999998 0.6666669999999998 0.26447 1.0000\n P P6 1.0 0.666667 0.333333 0.76447 1.0000\n H H1 1.0 0.21556099999999995 0.754065 0.052445 1.0000\n H H2 1.0 0.24593499999999993 0.461497 0.052445 1.0000\n H H3 1.0 0.538503 0.784439 0.052445 1.0000\n H H4 1.0 0.7540650000000001 0.215561 0.552445 1.0000\n H H5 1.0 0.784439 0.5385029999999998 0.552445 1.0000\n H H6 1.0 0.461497 0.24593499999999993 0.552445 1.0000\n H H7 1.0 0.783749 0.24543799999999996 0.948812 1.0000\n H H8 1.0 0.754562 0.538311 0.948812 1.0000\n H H9 1.0 0.461689 0.216251 0.948812 1.0000\n H H10 1.0 0.245438 0.783749 0.448812 1.0000\n H H11 1.0 0.216251 0.461689 0.448812 1.0000\n H H12 1.0 0.5383109999999999 0.7545619999999998 0.448812 1.0000\n H H13 1.0 0.3333329999999998 0.6666669999999998 0.978614 1.0000\n H H14 1.0 0.666667 0.333333 0.478614 1.0000\n H H15 1.0 0.666667 0.333333 0.022535 1.0000\n H H16 1.0 0.3333329999999998 0.6666669999999998 0.522535 1.0000\n H H17 1.0 0.0 0.0 0.201691 1.0000\n H H18 1.0 0.0 0.0 0.701691 1.0000\n H H19 1.0 0.0 0.0 0.795078 1.0000\n H H20 1.0 0.0 0.0 0.295078 1.0000\n H H21 1.0 0.666667 0.333333 0.838171 1.0000\n H H22 1.0 0.3333329999999998 0.6666669999999998 0.338171 1.0000\n N N1 1.0 0.3333329999999998 0.6666669999999998 0.033013 1.0000\n N N2 1.0 0.666667 0.333333 0.533013 1.0000\n N N3 1.0 0.666667 0.333333 0.968145 1.0000\n N N4 1.0 0.3333329999999998 0.6666669999999998 0.468145 1.0000\n O O1 1.0 0.491948 0.983536 0.24397399999999997 1.0000\n O O2 1.0 0.016463999999999937 0.5084119999999999 0.24397399999999997 1.0000\n O O3 1.0 0.49158799999999997 0.508052 0.24397399999999997 1.0000\n O O4 1.0 0.9835359999999997 0.491948 0.743974 1.0000\n O O5 1.0 0.508052 0.491588 0.743974 1.0000\n O O6 1.0 0.508412 0.016464 0.743974 1.0000\n O O7 1.0 0.311972 0.164189 0.101876 1.0000\n O O8 1.0 0.8358110000000001 0.147783 0.101876 1.0000\n O O9 1.0 0.852217 0.688028 0.101876 1.0000\n O O10 1.0 0.164189 0.311972 0.601876 1.0000\n O O11 1.0 0.6880280000000001 0.8522169999999999 0.601876 1.0000\n O O12 1.0 0.14778299999999983 0.8358109999999999 0.601876 1.0000\n O O13 1.0 0.6896200000000001 0.839471 0.894025 1.0000\n O O14 1.0 0.16052899999999987 0.8501499999999996 0.894025 1.0000\n O O15 1.0 0.14985 0.31038 0.894025 1.0000\n O O16 1.0 0.839471 0.68962 0.394025 1.0000\n O O17 1.0 0.31038 0.14985 0.394025 1.0000\n O O18 1.0 0.8501500000000001 0.160529 0.394025 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4P6H22N4O18Am\n_chemical_formula_sum \"Co4 P6 H22 N4 O18 Am1\"\n_cell_length_a 5.43236963\n_cell_length_b 5.43236963\n_cell_length_c 19.001666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.167298 1.0000\n Co Co2 1.0 0.3333329999999998 0.6666669999999998 0.667298 1.0000\n Co Co3 1.0 0.3333329999999998 0.6666669999999998 0.823674 1.0000\n Co Co4 1.0 0.666667 0.333333 0.323674 1.0000\n P P1 1.0 0.0 0.0 0.127613 1.0000\n P P2 1.0 0.0 0.0 0.627613 1.0000\n P P3 1.0 0.0 0.0 0.8692020000000001 1.0000\n P P4 1.0 0.0 0.0 0.369202 1.0000\n P P5 1.0 0.3333329999999998 0.6666669999999998 0.26447 1.0000\n P P6 1.0 0.666667 0.333333 0.76447 1.0000\n H H1 1.0 0.21556099999999995 0.754065 0.052445 1.0000\n H H2 1.0 0.24593499999999993 0.461497 0.052445 1.0000\n H H3 1.0 0.538503 0.784439 0.052445 1.0000\n H H4 1.0 0.7540650000000001 0.215561 0.552445 1.0000\n H H5 1.0 0.784439 0.5385029999999998 0.552445 1.0000\n H H6 1.0 0.461497 0.24593499999999993 0.552445 1.0000\n H H7 1.0 0.783749 0.24543799999999996 0.948812 1.0000\n H H8 1.0 0.754562 0.538311 0.948812 1.0000\n H H9 1.0 0.461689 0.216251 0.948812 1.0000\n H H10 1.0 0.245438 0.783749 0.448812 1.0000\n H H11 1.0 0.216251 0.461689 0.448812 1.0000\n H H12 1.0 0.5383109999999999 0.7545619999999998 0.448812 1.0000\n H H13 1.0 0.3333329999999998 0.6666669999999998 0.978614 1.0000\n H H14 1.0 0.666667 0.333333 0.478614 1.0000\n H H15 1.0 0.666667 0.333333 0.022535 1.0000\n H H16 1.0 0.3333329999999998 0.6666669999999998 0.522535 1.0000\n H H17 1.0 0.0 0.0 0.201691 1.0000\n H H18 1.0 0.0 0.0 0.701691 1.0000\n H H19 1.0 0.0 0.0 0.795078 1.0000\n H H20 1.0 0.0 0.0 0.295078 1.0000\n H H21 1.0 0.666667 0.333333 0.838171 1.0000\n H H22 1.0 0.3333329999999998 0.6666669999999998 0.338171 1.0000\n N N1 1.0 0.3333329999999998 0.6666669999999998 0.033013 1.0000\n N N2 1.0 0.666667 0.333333 0.533013 1.0000\n N N3 1.0 0.666667 0.333333 0.968145 1.0000\n N N4 1.0 0.3333329999999998 0.6666669999999998 0.468145 1.0000\n O O1 1.0 0.491948 0.983536 0.24397399999999997 1.0000\n O O2 1.0 0.016463999999999937 0.5084119999999999 0.24397399999999997 1.0000\n O O3 1.0 0.49158799999999997 0.508052 0.24397399999999997 1.0000\n O O4 1.0 0.9835359999999997 0.491948 0.743974 1.0000\n O O5 1.0 0.508052 0.491588 0.743974 1.0000\n O O6 1.0 0.508412 0.016464 0.743974 1.0000\n O O7 1.0 0.311972 0.164189 0.101876 1.0000\n O O8 1.0 0.8358110000000001 0.147783 0.101876 1.0000\n O O9 1.0 0.852217 0.688028 0.101876 1.0000\n O O10 1.0 0.164189 0.311972 0.601876 1.0000\n O O11 1.0 0.6880280000000001 0.8522169999999999 0.601876 1.0000\n O O12 1.0 0.14778299999999983 0.8358109999999999 0.601876 1.0000\n O O13 1.0 0.6896200000000001 0.839471 0.894025 1.0000\n O O14 1.0 0.16052899999999987 0.8501499999999996 0.894025 1.0000\n O O15 1.0 0.14985 0.31038 0.894025 1.0000\n O O16 1.0 0.839471 0.68962 0.394025 1.0000\n O O17 1.0 0.31038 0.14985 0.394025 1.0000\n O O18 1.0 0.8501500000000001 0.160529 0.394025 1.0000\n Am Am1 1.0 0.5609016559999999 0.6804256959999998 0.426787712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6fe58cf-df5e-4513-bbe9-26ff3a0d99cd", "mp_id": "mp-1173581", "action_prompt": "Insert a Cd atom in the line between atoms at indices 39 and 20, and the inserted atom must be 4.04 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti8P8O40\n_chemical_formula_sum \"Na8 Ti8 P8 O40\"\n_cell_length_a 6.32698008\n_cell_length_b 10.68973363\n_cell_length_c 12.72727491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.70155072 0.27637983999999993 0.84293641 1.0000\n Na Na2 1.0 0.29844928 0.7763798399999999 0.15706359 1.0000\n Na Na3 1.0 0.20155071999999996 0.7763798399999999 0.65706359 1.0000\n Na Na4 1.0 0.79844928 0.27637983999999993 0.34293641 1.0000\n Na Na5 1.0 0.74354671 0.07564675 0.59984355 1.0000\n Na Na6 1.0 0.25645329 0.57564675 0.40015645 1.0000\n Na Na7 1.0 0.24354671 0.57564675 0.90015645 1.0000\n Na Na8 1.0 0.7564532899999997 0.07564675 0.09984355 1.0000\n Ti Ti1 1.0 0.21339184 0.23888992999999997 0.7284272400000001 1.0000\n Ti Ti2 1.0 0.7866081599999999 0.73888993 0.27157276 1.0000\n Ti Ti3 1.0 0.71339184 0.73888993 0.77157276 1.0000\n Ti Ti4 1.0 0.28660816 0.23888992999999997 0.22842724 1.0000\n Ti Ti5 1.0 0.98020518 0.00126845 0.87087358 1.0000\n Ti Ti6 1.0 0.01979482 0.50126845 0.12912642 1.0000\n Ti Ti7 1.0 0.48020518 0.50126845 0.6291264200000001 1.0000\n Ti Ti8 1.0 0.51979482 0.00126845 0.37087358 1.0000\n P P1 1.0 0.15775853 0.26921055 0.9815213400000001 1.0000\n P P2 1.0 0.8422414699999998 0.7692105499999998 0.01847866 1.0000\n P P3 1.0 0.65775853 0.7692105499999998 0.51847866 1.0000\n P P4 1.0 0.34224147 0.26921055 0.48152134 1.0000\n P P5 1.0 0.97589702 0.5064854 0.6838203200000001 1.0000\n P P6 1.0 0.02410298 0.0064854 0.31617968 1.0000\n P P7 1.0 0.47589701999999995 0.0064854 0.81617968 1.0000\n P P8 1.0 0.52410298 0.5064854 0.18382032 1.0000\n O O1 1.0 0.29740932 0.27094995999999993 0.8813073900000001 1.0000\n O O2 1.0 0.70259068 0.77094996 0.11869261 1.0000\n O O3 1.0 0.7974093199999998 0.77094996 0.61869261 1.0000\n O O4 1.0 0.20259068 0.27094995999999993 0.38130739 1.0000\n O O5 1.0 0.006973299999999999 0.38005504 0.7412917400000001 1.0000\n O O6 1.0 0.9930267 0.8800550399999999 0.25870826 1.0000\n O O7 1.0 0.5069733 0.8800550399999999 0.75870826 1.0000\n O O8 1.0 0.4930266999999999 0.38005504 0.24129174 1.0000\n O O9 1.0 0.00755389 0.12686885999999997 0.7574966000000001 1.0000\n O O10 1.0 0.99244611 0.62686886 0.2425034 1.0000\n O O11 1.0 0.50755389 0.62686886 0.7425034 1.0000\n O O12 1.0 0.49244611 0.12686885999999997 0.2574966 1.0000\n O O13 1.0 0.30548075 0.23539061 0.07600434 1.0000\n O O14 1.0 0.69451925 0.7353906099999998 0.92399566 1.0000\n O O15 1.0 0.80548075 0.7353906099999998 0.42399566 1.0000\n O O16 1.0 0.19451925 0.23539061 0.57600434 1.0000\n O O17 1.0 0.9509166899999999 0.87034751 0.79004596 1.0000\n O O18 1.0 0.04908331 0.37034751 0.20995404 1.0000\n O O19 1.0 0.45091669 0.37034751 0.7099540400000001 1.0000\n O O20 1.0 0.5490833099999999 0.87034751 0.29004596 1.0000\n O O21 1.0 0.94523475 0.60890788 0.76999053 1.0000\n O O22 1.0 0.05476525 0.10890787999999998 0.23000947 1.0000\n O O23 1.0 0.4452347499999999 0.10890787999999998 0.7300094700000002 1.0000\n O O24 1.0 0.55476525 0.60890788 0.26999053 1.0000\n O O25 1.0 0.06847236 0.40454234999999994 0.99468118 1.0000\n O O26 1.0 0.93152764 0.90454235 0.005318820000000001 1.0000\n O O27 1.0 0.56847236 0.90454235 0.50531882 1.0000\n O O28 1.0 0.43152764 0.40454234999999994 0.49468118 1.0000\n O O29 1.0 0.78532847 0.49646195 0.60945365 1.0000\n O O30 1.0 0.21467153 0.99646195 0.39054635 1.0000\n O O31 1.0 0.28532847 0.99646195 0.89054635 1.0000\n O O32 1.0 0.7146715299999999 0.49646195 0.10945365 1.0000\n O O33 1.0 0.16962117999999995 0.5449023499999999 0.61793441 1.0000\n O O34 1.0 0.8303788199999997 0.04490235 0.38206559000000007 1.0000\n O O35 1.0 0.66962118 0.04490235 0.88206559 1.0000\n O O36 1.0 0.3303788199999999 0.5449023499999999 0.11793441000000002 1.0000\n O O37 1.0 0.9739326699999996 0.17539256 0.9733054500000001 1.0000\n O O38 1.0 0.02606733 0.67539256 0.02669455 1.0000\n O O39 1.0 0.47393267 0.67539256 0.52669455 1.0000\n O O40 1.0 0.52606733 0.17539256 0.47330545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti8P8O40Cd\n_chemical_formula_sum \"Na8 Ti8 P8 O40 Cd1\"\n_cell_length_a 6.32698008\n_cell_length_b 10.68973363\n_cell_length_c 12.72727491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.70155072 0.27637983999999993 0.84293641 1.0000\n Na Na2 1.0 0.29844928 0.7763798399999999 0.15706359 1.0000\n Na Na3 1.0 0.20155071999999996 0.7763798399999999 0.65706359 1.0000\n Na Na4 1.0 0.79844928 0.27637983999999993 0.34293641 1.0000\n Na Na5 1.0 0.74354671 0.07564675 0.59984355 1.0000\n Na Na6 1.0 0.25645329 0.57564675 0.40015645 1.0000\n Na Na7 1.0 0.24354671 0.57564675 0.90015645 1.0000\n Na Na8 1.0 0.7564532899999997 0.07564675 0.09984355 1.0000\n Ti Ti1 1.0 0.21339184 0.23888992999999997 0.7284272400000001 1.0000\n Ti Ti2 1.0 0.7866081599999999 0.73888993 0.27157276 1.0000\n Ti Ti3 1.0 0.71339184 0.73888993 0.77157276 1.0000\n Ti Ti4 1.0 0.28660816 0.23888992999999997 0.22842724 1.0000\n Ti Ti5 1.0 0.98020518 0.00126845 0.87087358 1.0000\n Ti Ti6 1.0 0.01979482 0.50126845 0.12912642 1.0000\n Ti Ti7 1.0 0.48020518 0.50126845 0.6291264200000001 1.0000\n Ti Ti8 1.0 0.51979482 0.00126845 0.37087358 1.0000\n P P1 1.0 0.15775853 0.26921055 0.9815213400000001 1.0000\n P P2 1.0 0.8422414699999998 0.7692105499999998 0.01847866 1.0000\n P P3 1.0 0.65775853 0.7692105499999998 0.51847866 1.0000\n P P4 1.0 0.34224147 0.26921055 0.48152134 1.0000\n P P5 1.0 0.97589702 0.5064854 0.6838203200000001 1.0000\n P P6 1.0 0.02410298 0.0064854 0.31617968 1.0000\n P P7 1.0 0.47589701999999995 0.0064854 0.81617968 1.0000\n P P8 1.0 0.52410298 0.5064854 0.18382032 1.0000\n O O1 1.0 0.29740932 0.27094995999999993 0.8813073900000001 1.0000\n O O2 1.0 0.70259068 0.77094996 0.11869261 1.0000\n O O3 1.0 0.7974093199999998 0.77094996 0.61869261 1.0000\n O O4 1.0 0.20259068 0.27094995999999993 0.38130739 1.0000\n O O5 1.0 0.006973299999999999 0.38005504 0.7412917400000001 1.0000\n O O6 1.0 0.9930267 0.8800550399999999 0.25870826 1.0000\n O O7 1.0 0.5069733 0.8800550399999999 0.75870826 1.0000\n O O8 1.0 0.4930266999999999 0.38005504 0.24129174 1.0000\n O O9 1.0 0.00755389 0.12686885999999997 0.7574966000000001 1.0000\n O O10 1.0 0.99244611 0.62686886 0.2425034 1.0000\n O O11 1.0 0.50755389 0.62686886 0.7425034 1.0000\n O O12 1.0 0.49244611 0.12686885999999997 0.2574966 1.0000\n O O13 1.0 0.30548075 0.23539061 0.07600434 1.0000\n O O14 1.0 0.69451925 0.7353906099999998 0.92399566 1.0000\n O O15 1.0 0.80548075 0.7353906099999998 0.42399566 1.0000\n O O16 1.0 0.19451925 0.23539061 0.57600434 1.0000\n O O17 1.0 0.9509166899999999 0.87034751 0.79004596 1.0000\n O O18 1.0 0.04908331 0.37034751 0.20995404 1.0000\n O O19 1.0 0.45091669 0.37034751 0.7099540400000001 1.0000\n O O20 1.0 0.5490833099999999 0.87034751 0.29004596 1.0000\n O O21 1.0 0.94523475 0.60890788 0.76999053 1.0000\n O O22 1.0 0.05476525 0.10890787999999998 0.23000947 1.0000\n O O23 1.0 0.4452347499999999 0.10890787999999998 0.7300094700000002 1.0000\n O O24 1.0 0.55476525 0.60890788 0.26999053 1.0000\n O O25 1.0 0.06847236 0.40454234999999994 0.99468118 1.0000\n O O26 1.0 0.93152764 0.90454235 0.005318820000000001 1.0000\n O O27 1.0 0.56847236 0.90454235 0.50531882 1.0000\n O O28 1.0 0.43152764 0.40454234999999994 0.49468118 1.0000\n O O29 1.0 0.78532847 0.49646195 0.60945365 1.0000\n O O30 1.0 0.21467153 0.99646195 0.39054635 1.0000\n O O31 1.0 0.28532847 0.99646195 0.89054635 1.0000\n O O32 1.0 0.7146715299999999 0.49646195 0.10945365 1.0000\n O O33 1.0 0.16962117999999995 0.5449023499999999 0.61793441 1.0000\n O O34 1.0 0.8303788199999997 0.04490235 0.38206559000000007 1.0000\n O O35 1.0 0.66962118 0.04490235 0.88206559 1.0000\n O O36 1.0 0.3303788199999999 0.5449023499999999 0.11793441000000002 1.0000\n O O37 1.0 0.9739326699999996 0.17539256 0.9733054500000001 1.0000\n O O38 1.0 0.02606733 0.67539256 0.02669455 1.0000\n O O39 1.0 0.47393267 0.67539256 0.52669455 1.0000\n O O40 1.0 0.52606733 0.17539256 0.47330545 1.0000\n Cd Cd1 1.0 0.73054440022 0.42136163594 0.6499661022800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4f148a0-fd24-4f7d-b21e-57240b297e85", "mp_id": "mp-1233593", "action_prompt": "Insert a Bh atom in the line between atoms at indices 16 and 24, and the inserted atom must be 3.02 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16Bh\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16 Bh1\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n Bh Bh1 1.0 0.35094443620000015 0.362848051 0.594428628 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "acd3709e-8d64-433f-abd5-31fc86fabd50", "mp_id": "mp-2226963", "action_prompt": "Insert a Cf atom in the line between atoms at indices 12 and 0, and the inserted atom must be 1.20 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3NaMgW2O8\n_chemical_formula_sum \"Rb3 Na1 Mg1 W2 O8\"\n_cell_length_a 7.19381107\n_cell_length_b 6.25282433\n_cell_length_c 8.07769411\n_cell_angle_alpha 90.00000249\n_cell_angle_beta 98.59995789\n_cell_angle_gamma 115.75966145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.45940578000000004 0.7297023900000001 0.83856882 1.0000\n Rb Rb3 1.0 0.5405942199999998 0.27029761 0.16143118 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W1 1.0 0.3508304499999999 0.6754152300000001 0.28715599 1.0000\n W W2 1.0 0.6491695499999998 0.3245847700000001 0.7128440100000003 1.0000\n O O1 1.0 0.18040273999999987 0.80085742 0.14371276 1.0000\n O O2 1.0 0.18040274 0.37954431999999994 0.14371276 1.0000\n O O3 1.0 0.6176929599999997 0.8088454800000001 0.23715399 1.0000\n O O4 1.0 0.8195972600000001 0.19914258 0.85628724 1.0000\n O O5 1.0 0.8195972600000001 0.62045568 0.85628724 1.0000\n O O6 1.0 0.3823070399999999 0.19115452 0.76284601 1.0000\n O O7 1.0 0.31019610999999997 0.6550980599999999 0.5046695 1.0000\n O O8 1.0 0.68980389 0.34490194 0.4953305 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3NaMgW2O8Cf\n_chemical_formula_sum \"Rb3 Na1 Mg1 W2 O8 Cf1\"\n_cell_length_a 7.19381107\n_cell_length_b 6.25282433\n_cell_length_c 8.07769411\n_cell_angle_alpha 90.00000249\n_cell_angle_beta 98.59995789\n_cell_angle_gamma 115.75966145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.45940578000000004 0.7297023900000001 0.83856882 1.0000\n Rb Rb3 1.0 0.5405942199999998 0.27029761 0.16143118 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W1 1.0 0.3508304499999999 0.6754152300000001 0.28715599 1.0000\n W W2 1.0 0.6491695499999998 0.3245847700000001 0.7128440100000003 1.0000\n O O1 1.0 0.18040273999999987 0.80085742 0.14371276 1.0000\n O O2 1.0 0.18040274 0.37954431999999994 0.14371276 1.0000\n O O3 1.0 0.6176929599999997 0.8088454800000001 0.23715399 1.0000\n O O4 1.0 0.8195972600000001 0.19914258 0.85628724 1.0000\n O O5 1.0 0.8195972600000001 0.62045568 0.85628724 1.0000\n O O6 1.0 0.3823070399999999 0.19115452 0.76284601 1.0000\n O O7 1.0 0.31019610999999997 0.6550980599999999 0.5046695 1.0000\n O O8 1.0 0.68980389 0.34490194 0.4953305 1.0000\n Cf Cf1 1.0 0.22823730287999988 0.11411924843999999 0.65691906797 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f252bd0-2ab5-4583-9a28-b4d08ba9c9bc", "mp_id": "mp-1198084", "action_prompt": "Insert a Pr atom in the line between atoms at indices 34 and 1, and the inserted atom must be 2.33 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6S6O27\n_chemical_formula_sum \"Ca6 S6 O27\"\n_cell_length_a 9.50385728\n_cell_length_b 9.503857279999998\n_cell_length_c 12.20051516\n_cell_angle_alpha 50.136694089999985\n_cell_angle_beta 50.13669408999999\n_cell_angle_gamma 43.56530455999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5095250000000001 0.49047500000000005 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.990769 0.3398860000000001 0.566162 1.0000\n Ca Ca3 1.0 0.660114 0.009231000000000003 0.433838 1.0000\n Ca Ca4 1.0 0.12958899999999968 0.5385920000000004 0.9249519999999999 1.0000\n Ca Ca5 1.0 0.46140800000000004 0.870411 0.075048 1.0000\n Ca Ca6 1.0 0.02746799999999995 0.9725320000000001 0.0 1.0000\n S S1 1.0 0.25592600000000004 0.24349400000000002 0.750793 1.0000\n S S2 1.0 0.756506 0.744074 0.249207 1.0000\n S S3 1.0 0.24677299999999974 0.5915070000000003 0.310181 1.0000\n S S4 1.0 0.40849299999999983 0.7532270000000001 0.689819 1.0000\n S S5 1.0 0.896687 0.275807 0.186285 1.0000\n S S6 1.0 0.724193 0.10331299999999996 0.813715 1.0000\n O O1 1.0 0.1971239999999999 0.434695 0.754293 1.0000\n O O2 1.0 0.565305 0.802876 0.245707 1.0000\n O O3 1.0 0.31156399999999995 0.04952000000000002 0.886932 1.0000\n O O4 1.0 0.9504799999999999 0.6884360000000004 0.113068 1.0000\n O O5 1.0 0.07136299999999991 0.28758400000000006 0.749527 1.0000\n O O6 1.0 0.7124160000000003 0.928637 0.250473 1.0000\n O O7 1.0 0.44697600000000004 0.20064 0.610576 1.0000\n O O8 1.0 0.79936 0.5530240000000001 0.389424 1.0000\n O O9 1.0 0.015061999999999798 0.6626440000000003 0.410344 1.0000\n O O10 1.0 0.33735600000000004 0.984938 0.589656 1.0000\n O O11 1.0 0.2659969999999999 0.712784 0.147353 1.0000\n O O12 1.0 0.2872159999999997 0.7340030000000003 0.852647 1.0000\n O O13 1.0 0.333228 0.644065 0.339118 1.0000\n O O14 1.0 0.35593499999999995 0.666772 0.660882 1.0000\n O O15 1.0 0.36415999999999993 0.356672 0.345783 1.0000\n O O16 1.0 0.643328 0.63584 0.654217 1.0000\n O O17 1.0 0.7916110000000001 0.504886 0.088321 1.0000\n O O18 1.0 0.49511400000000005 0.208389 0.911679 1.0000\n O O19 1.0 0.785137 0.25572300000000003 0.34965 1.0000\n O O20 1.0 0.7442769999999999 0.214863 0.65035 1.0000\n O O21 1.0 0.885361 0.138879 0.172904 1.0000\n O O22 1.0 0.8611210000000001 0.11463900000000006 0.827096 1.0000\n O O23 1.0 0.12706699999999993 0.198972 0.134809 1.0000\n O O24 1.0 0.8010279999999999 0.872933 0.865191 1.0000\n O O25 1.0 0.13769399999999998 0.131738 0.424034 1.0000\n O O26 1.0 0.8682620000000001 0.862306 0.575966 1.0000\n O O27 1.0 0.6770049999999996 0.32299500000000003 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6S6O27Pr\n_chemical_formula_sum \"Ca6 S6 O27 Pr1\"\n_cell_length_a 9.50385728\n_cell_length_b 9.503857279999998\n_cell_length_c 12.20051516\n_cell_angle_alpha 50.136694089999985\n_cell_angle_beta 50.13669408999999\n_cell_angle_gamma 43.56530455999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5095250000000001 0.49047500000000005 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.990769 0.3398860000000001 0.566162 1.0000\n Ca Ca3 1.0 0.660114 0.009231000000000003 0.433838 1.0000\n Ca Ca4 1.0 0.12958899999999968 0.5385920000000004 0.9249519999999999 1.0000\n Ca Ca5 1.0 0.46140800000000004 0.870411 0.075048 1.0000\n Ca Ca6 1.0 0.02746799999999995 0.9725320000000001 0.0 1.0000\n S S1 1.0 0.25592600000000004 0.24349400000000002 0.750793 1.0000\n S S2 1.0 0.756506 0.744074 0.249207 1.0000\n S S3 1.0 0.24677299999999974 0.5915070000000003 0.310181 1.0000\n S S4 1.0 0.40849299999999983 0.7532270000000001 0.689819 1.0000\n S S5 1.0 0.896687 0.275807 0.186285 1.0000\n S S6 1.0 0.724193 0.10331299999999996 0.813715 1.0000\n O O1 1.0 0.1971239999999999 0.434695 0.754293 1.0000\n O O2 1.0 0.565305 0.802876 0.245707 1.0000\n O O3 1.0 0.31156399999999995 0.04952000000000002 0.886932 1.0000\n O O4 1.0 0.9504799999999999 0.6884360000000004 0.113068 1.0000\n O O5 1.0 0.07136299999999991 0.28758400000000006 0.749527 1.0000\n O O6 1.0 0.7124160000000003 0.928637 0.250473 1.0000\n O O7 1.0 0.44697600000000004 0.20064 0.610576 1.0000\n O O8 1.0 0.79936 0.5530240000000001 0.389424 1.0000\n O O9 1.0 0.015061999999999798 0.6626440000000003 0.410344 1.0000\n O O10 1.0 0.33735600000000004 0.984938 0.589656 1.0000\n O O11 1.0 0.2659969999999999 0.712784 0.147353 1.0000\n O O12 1.0 0.2872159999999997 0.7340030000000003 0.852647 1.0000\n O O13 1.0 0.333228 0.644065 0.339118 1.0000\n O O14 1.0 0.35593499999999995 0.666772 0.660882 1.0000\n O O15 1.0 0.36415999999999993 0.356672 0.345783 1.0000\n O O16 1.0 0.643328 0.63584 0.654217 1.0000\n O O17 1.0 0.7916110000000001 0.504886 0.088321 1.0000\n O O18 1.0 0.49511400000000005 0.208389 0.911679 1.0000\n O O19 1.0 0.785137 0.25572300000000003 0.34965 1.0000\n O O20 1.0 0.7442769999999999 0.214863 0.65035 1.0000\n O O21 1.0 0.885361 0.138879 0.172904 1.0000\n O O22 1.0 0.8611210000000001 0.11463900000000006 0.827096 1.0000\n O O23 1.0 0.12706699999999993 0.198972 0.134809 1.0000\n O O24 1.0 0.8010279999999999 0.872933 0.865191 1.0000\n O O25 1.0 0.13769399999999998 0.131738 0.424034 1.0000\n O O26 1.0 0.8682620000000001 0.862306 0.575966 1.0000\n O O27 1.0 0.6770049999999996 0.32299500000000003 0.0 1.0000\n Pr Pr1 1.0 0.27821484999999996 0.22363195000000005 0.21029577500000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e676ef4-bc97-45dc-be94-45772bf87cb5", "mp_id": "mp-770417", "action_prompt": "Insert a Rn atom in the line between atoms at indices 32 and 29, and the inserted atom must be 1.10 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24Rn\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24 Rn1\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n Rn Rn1 1.0 0.6294186130000001 0.343630099 0.6637802009999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20ebce02-f997-43b9-a00b-ac24be1fa965", "mp_id": "mp-1245067", "action_prompt": "Insert a Pr atom in the line between atoms at indices 86 and 21, and the inserted atom must be 4.88 angstrom from atom at 86 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al100\n_chemical_formula_sum \"Al100\"\n_cell_length_a 11.98330792\n_cell_length_b 12.33519817\n_cell_length_c 12.27492286\n_cell_angle_alpha 92.56703388000001\n_cell_angle_beta 82.72866873\n_cell_angle_gamma 85.67109359\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.009673840000000012 0.73744592 0.30432668 1.0000\n Al Al2 1.0 0.35792827 0.03269385 0.3582215 1.0000\n Al Al3 1.0 0.64835955 0.40883578 0.62877638 1.0000\n Al Al4 1.0 0.4974066999999999 0.6900010400000001 0.9214151600000002 1.0000\n Al Al5 1.0 0.81284625 0.30918537 0.0004762400000000001 1.0000\n Al Al6 1.0 0.7864002199999999 0.8586326 0.9391951600000003 1.0000\n Al Al7 1.0 0.9880851 0.31467739 0.3062415600000001 1.0000\n Al Al8 1.0 0.31312911999999987 0.17824008999999996 0.70529906 1.0000\n Al Al9 1.0 0.9462729899999998 0.52548458 0.26396947 1.0000\n Al Al10 1.0 0.25304712 0.04790194 0.17230238 1.0000\n Al Al11 1.0 0.3718796 0.3052061 0.9561014 1.0000\n Al Al12 1.0 0.7360674 0.62181621 0.21400946 1.0000\n Al Al13 1.0 0.74903161 0.6601646499999999 0.64616206 1.0000\n Al Al14 1.0 0.10538032000000001 0.46361867 0.44486543000000006 1.0000\n Al Al15 1.0 0.14400825999999997 0.010555990000000006 0.9882700100000003 1.0000\n Al Al16 1.0 0.70341681 0.65994917 0.00058155 1.0000\n Al Al17 1.0 0.18494975 0.43005281 0.22713325000000004 1.0000\n Al Al18 1.0 0.1816563899999999 0.21369973000000003 0.8973137400000002 1.0000\n Al Al19 1.0 0.72295412 0.02444297 0.18984772 1.0000\n Al Al20 1.0 0.12819582 0.22623400000000002 0.12541575 1.0000\n Al Al21 1.0 0.6875173999999998 0.68954555 0.43271905 1.0000\n Al Al22 1.0 0.6758574099999998 0.16169267 0.7821547800000002 1.0000\n Al Al23 1.0 0.15044258999999993 0.7751881300000001 0.9521397800000002 1.0000\n Al Al24 1.0 0.3638820699999999 0.375093 0.35753522 1.0000\n Al Al25 1.0 0.022054559999999994 0.23825483 0.50037875 1.0000\n Al Al26 1.0 0.6787082599999997 0.53488353 0.8187399700000002 1.0000\n Al Al27 1.0 0.9250622599999998 0.9602417200000001 0.06477276000000001 1.0000\n Al Al28 1.0 0.1299381 0.9818736 0.36137622 1.0000\n Al Al29 1.0 0.8038104899999999 0.20740215 0.59018165 1.0000\n Al Al30 1.0 0.25298919999999997 0.4125628700000001 0.7837761800000002 1.0000\n Al Al31 1.0 0.45075462 0.67695865 0.47911692000000006 1.0000\n Al Al32 1.0 0.41719273999999995 0.83516603 0.24549520000000005 1.0000\n Al Al33 1.0 0.7888908499999998 0.2055255 0.36738981000000004 1.0000\n Al Al34 1.0 0.08951619000000004 0.71525756 0.7286347900000002 1.0000\n Al Al35 1.0 0.39174587999999977 0.85579723 0.8258553100000001 1.0000\n Al Al36 1.0 0.63319396 0.83001172 0.1415327 1.0000\n Al Al37 1.0 0.5419496300000001 0.14924417 0.97598477 1.0000\n Al Al38 1.0 0.6059478099999999 0.34586749 0.9145073700000003 1.0000\n Al Al39 1.0 0.89367551 0.51005814 0.04312152 1.0000\n Al Al40 1.0 0.89798067 0.18016445 0.15322379 1.0000\n Al Al41 1.0 0.19549010999999997 0.08757944999999999 0.54245138 1.0000\n Al Al42 1.0 0.4180700099999999 0.43880779 0.13901950000000002 1.0000\n Al Al43 1.0 0.7217071 0.97058241 0.6480479 1.0000\n Al Al44 1.0 0.09338155999999999 0.61027339 0.11436651000000005 1.0000\n Al Al45 1.0 0.30367794 0.79365104 0.64387688 1.0000\n Al Al46 1.0 0.018122829999999986 0.9124777 0.8455941300000003 1.0000\n Al Al47 1.0 0.29594351999999985 0.58656711 0.36484586000000013 1.0000\n Al Al48 1.0 0.58424794 0.32555406 0.40711192 1.0000\n Al Al49 1.0 0.79822128 0.82600546 0.2777860300000001 1.0000\n Al Al50 1.0 0.03603089999999997 0.50102878 0.6848486500000002 1.0000\n Al Al51 1.0 0.94321776 0.03253476000000001 0.5133253800000002 1.0000\n Al Al52 1.0 0.3939001 0.21196866000000003 0.49280377 1.0000\n Al Al53 1.0 0.10220563000000005 0.70346067 0.49480023 1.0000\n Al Al54 1.0 0.4912707099999997 0.64682523 0.14070736 1.0000\n Al Al55 1.0 0.56230012 0.82517216 0.6014525100000001 1.0000\n Al Al56 1.0 0.51947308 0.62765396 0.6818943200000002 1.0000\n Al Al57 1.0 0.64402655 0.4652916899999999 0.09003364 1.0000\n Al Al58 1.0 0.4365520999999999 0.44484151999999993 0.57227377 1.0000\n Al Al59 1.0 0.27893571 0.83384945 0.43456513 1.0000\n Al Al60 1.0 0.40663095999999993 0.98983896 0.57033697 1.0000\n Al Al61 1.0 0.10314166000000004 0.8841488199999998 0.16229132 1.0000\n Al Al62 1.0 0.6279255799999999 0.24154206 0.16320404000000002 1.0000\n Al Al63 1.0 0.2973869899999999 0.64356373 0.8025268400000002 1.0000\n Al Al64 1.0 0.8886321099999998 0.05926766000000001 0.7464742000000001 1.0000\n Al Al65 1.0 0.31005747000000006 0.59135841 0.021346080000000007 1.0000\n Al Al66 1.0 0.5054634 0.03311502000000001 0.7605549000000001 1.0000\n Al Al67 1.0 0.5576246 0.88291683 0.38693204 1.0000\n Al Al68 1.0 0.33585055999999996 0.84854825 0.04677279 1.0000\n Al Al69 1.0 0.08785279000000004 0.9022307599999999 0.6091839 1.0000\n Al Al70 1.0 0.21849569999999996 0.99448446 0.7553003900000003 1.0000\n Al Al71 1.0 0.059158349999999985 0.19875663 0.7154124500000001 1.0000\n Al Al72 1.0 0.002879309999999995 0.36925419 0.86847862 1.0000\n Al Al73 1.0 0.81350498 0.33376370000000005 0.77589833 1.0000\n Al Al74 1.0 0.6306122 0.8254458499999999 0.80340504 1.0000\n Al Al75 1.0 0.9132234399999999 0.73504905 0.06772369 1.0000\n Al Al76 1.0 0.48843948 0.01255764 0.137522 1.0000\n Al Al77 1.0 0.59179348 0.1458001 0.56836822 1.0000\n Al Al78 1.0 0.8757565099999999 0.63887948 0.8323606300000003 1.0000\n Al Al79 1.0 0.24475668 0.56670822 0.5947606400000001 1.0000\n Al Al80 1.0 0.15859851999999997 0.40997604 0.01171427 1.0000\n Al Al81 1.0 0.20583909999999994 0.22026041000000002 0.34569156 1.0000\n Al Al82 1.0 0.24245072 0.71997844 0.21609020000000007 1.0000\n Al Al83 1.0 0.48448886 0.29089824 0.7317103 1.0000\n Al Al84 1.0 0.08108486999999998 0.57414152 0.89526909 1.0000\n Al Al85 1.0 0.9123990899999999 0.60236111 0.4764317700000001 1.0000\n Al Al86 1.0 0.73239833 0.9997217200000001 0.43003534 1.0000\n Al Al87 1.0 0.8772234599999997 0.82419116 0.71576264 1.0000\n Al Al88 1.0 0.3546427 0.062094680000000006 0.9464499600000001 1.0000\n Al Al89 1.0 0.74288827 0.47264644 0.42838911 1.0000\n Al Al90 1.0 0.54443389 0.52230228 0.318808 1.0000\n Al Al91 1.0 0.8670751499999999 0.82258792 0.4940497900000001 1.0000\n Al Al92 1.0 0.97391138 0.14277174999999998 0.9286788900000003 1.0000\n Al Al93 1.0 0.88186363 0.41532774 0.5766804800000002 1.0000\n Al Al94 1.0 0.5594399 0.11571711 0.34055943000000005 1.0000\n Al Al95 1.0 0.75946855 0.08740186000000001 0.9737030200000002 1.0000\n Al Al96 1.0 0.78694023 0.38244034 0.22306944 1.0000\n Al Al97 1.0 0.4519933899999999 0.48729339 0.84299852 1.0000\n Al Al98 1.0 0.9264267299999998 0.01157828 0.28923882 1.0000\n Al Al99 1.0 0.20451855999999993 0.33546027 0.58267943 1.0000\n Al Al100 1.0 0.3848410599999999 0.22511931 0.1724285 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al100Pr\n_chemical_formula_sum \"Al100 Pr1\"\n_cell_length_a 11.98330792\n_cell_length_b 12.33519817\n_cell_length_c 12.27492286\n_cell_angle_alpha 92.56703388000001\n_cell_angle_beta 82.72866873\n_cell_angle_gamma 85.67109359\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.009673840000000012 0.73744592 0.30432668 1.0000\n Al Al2 1.0 0.35792827 0.03269385 0.3582215 1.0000\n Al Al3 1.0 0.64835955 0.40883578 0.62877638 1.0000\n Al Al4 1.0 0.4974066999999999 0.6900010400000001 0.9214151600000002 1.0000\n Al Al5 1.0 0.81284625 0.30918537 0.0004762400000000001 1.0000\n Al Al6 1.0 0.7864002199999999 0.8586326 0.9391951600000003 1.0000\n Al Al7 1.0 0.9880851 0.31467739 0.3062415600000001 1.0000\n Al Al8 1.0 0.31312911999999987 0.17824008999999996 0.70529906 1.0000\n Al Al9 1.0 0.9462729899999998 0.52548458 0.26396947 1.0000\n Al Al10 1.0 0.25304712 0.04790194 0.17230238 1.0000\n Al Al11 1.0 0.3718796 0.3052061 0.9561014 1.0000\n Al Al12 1.0 0.7360674 0.62181621 0.21400946 1.0000\n Al Al13 1.0 0.74903161 0.6601646499999999 0.64616206 1.0000\n Al Al14 1.0 0.10538032000000001 0.46361867 0.44486543000000006 1.0000\n Al Al15 1.0 0.14400825999999997 0.010555990000000006 0.9882700100000003 1.0000\n Al Al16 1.0 0.70341681 0.65994917 0.00058155 1.0000\n Al Al17 1.0 0.18494975 0.43005281 0.22713325000000004 1.0000\n Al Al18 1.0 0.1816563899999999 0.21369973000000003 0.8973137400000002 1.0000\n Al Al19 1.0 0.72295412 0.02444297 0.18984772 1.0000\n Al Al20 1.0 0.12819582 0.22623400000000002 0.12541575 1.0000\n Al Al21 1.0 0.6875173999999998 0.68954555 0.43271905 1.0000\n Al Al22 1.0 0.6758574099999998 0.16169267 0.7821547800000002 1.0000\n Al Al23 1.0 0.15044258999999993 0.7751881300000001 0.9521397800000002 1.0000\n Al Al24 1.0 0.3638820699999999 0.375093 0.35753522 1.0000\n Al Al25 1.0 0.022054559999999994 0.23825483 0.50037875 1.0000\n Al Al26 1.0 0.6787082599999997 0.53488353 0.8187399700000002 1.0000\n Al Al27 1.0 0.9250622599999998 0.9602417200000001 0.06477276000000001 1.0000\n Al Al28 1.0 0.1299381 0.9818736 0.36137622 1.0000\n Al Al29 1.0 0.8038104899999999 0.20740215 0.59018165 1.0000\n Al Al30 1.0 0.25298919999999997 0.4125628700000001 0.7837761800000002 1.0000\n Al Al31 1.0 0.45075462 0.67695865 0.47911692000000006 1.0000\n Al Al32 1.0 0.41719273999999995 0.83516603 0.24549520000000005 1.0000\n Al Al33 1.0 0.7888908499999998 0.2055255 0.36738981000000004 1.0000\n Al Al34 1.0 0.08951619000000004 0.71525756 0.7286347900000002 1.0000\n Al Al35 1.0 0.39174587999999977 0.85579723 0.8258553100000001 1.0000\n Al Al36 1.0 0.63319396 0.83001172 0.1415327 1.0000\n Al Al37 1.0 0.5419496300000001 0.14924417 0.97598477 1.0000\n Al Al38 1.0 0.6059478099999999 0.34586749 0.9145073700000003 1.0000\n Al Al39 1.0 0.89367551 0.51005814 0.04312152 1.0000\n Al Al40 1.0 0.89798067 0.18016445 0.15322379 1.0000\n Al Al41 1.0 0.19549010999999997 0.08757944999999999 0.54245138 1.0000\n Al Al42 1.0 0.4180700099999999 0.43880779 0.13901950000000002 1.0000\n Al Al43 1.0 0.7217071 0.97058241 0.6480479 1.0000\n Al Al44 1.0 0.09338155999999999 0.61027339 0.11436651000000005 1.0000\n Al Al45 1.0 0.30367794 0.79365104 0.64387688 1.0000\n Al Al46 1.0 0.018122829999999986 0.9124777 0.8455941300000003 1.0000\n Al Al47 1.0 0.29594351999999985 0.58656711 0.36484586000000013 1.0000\n Al Al48 1.0 0.58424794 0.32555406 0.40711192 1.0000\n Al Al49 1.0 0.79822128 0.82600546 0.2777860300000001 1.0000\n Al Al50 1.0 0.03603089999999997 0.50102878 0.6848486500000002 1.0000\n Al Al51 1.0 0.94321776 0.03253476000000001 0.5133253800000002 1.0000\n Al Al52 1.0 0.3939001 0.21196866000000003 0.49280377 1.0000\n Al Al53 1.0 0.10220563000000005 0.70346067 0.49480023 1.0000\n Al Al54 1.0 0.4912707099999997 0.64682523 0.14070736 1.0000\n Al Al55 1.0 0.56230012 0.82517216 0.6014525100000001 1.0000\n Al Al56 1.0 0.51947308 0.62765396 0.6818943200000002 1.0000\n Al Al57 1.0 0.64402655 0.4652916899999999 0.09003364 1.0000\n Al Al58 1.0 0.4365520999999999 0.44484151999999993 0.57227377 1.0000\n Al Al59 1.0 0.27893571 0.83384945 0.43456513 1.0000\n Al Al60 1.0 0.40663095999999993 0.98983896 0.57033697 1.0000\n Al Al61 1.0 0.10314166000000004 0.8841488199999998 0.16229132 1.0000\n Al Al62 1.0 0.6279255799999999 0.24154206 0.16320404000000002 1.0000\n Al Al63 1.0 0.2973869899999999 0.64356373 0.8025268400000002 1.0000\n Al Al64 1.0 0.8886321099999998 0.05926766000000001 0.7464742000000001 1.0000\n Al Al65 1.0 0.31005747000000006 0.59135841 0.021346080000000007 1.0000\n Al Al66 1.0 0.5054634 0.03311502000000001 0.7605549000000001 1.0000\n Al Al67 1.0 0.5576246 0.88291683 0.38693204 1.0000\n Al Al68 1.0 0.33585055999999996 0.84854825 0.04677279 1.0000\n Al Al69 1.0 0.08785279000000004 0.9022307599999999 0.6091839 1.0000\n Al Al70 1.0 0.21849569999999996 0.99448446 0.7553003900000003 1.0000\n Al Al71 1.0 0.059158349999999985 0.19875663 0.7154124500000001 1.0000\n Al Al72 1.0 0.002879309999999995 0.36925419 0.86847862 1.0000\n Al Al73 1.0 0.81350498 0.33376370000000005 0.77589833 1.0000\n Al Al74 1.0 0.6306122 0.8254458499999999 0.80340504 1.0000\n Al Al75 1.0 0.9132234399999999 0.73504905 0.06772369 1.0000\n Al Al76 1.0 0.48843948 0.01255764 0.137522 1.0000\n Al Al77 1.0 0.59179348 0.1458001 0.56836822 1.0000\n Al Al78 1.0 0.8757565099999999 0.63887948 0.8323606300000003 1.0000\n Al Al79 1.0 0.24475668 0.56670822 0.5947606400000001 1.0000\n Al Al80 1.0 0.15859851999999997 0.40997604 0.01171427 1.0000\n Al Al81 1.0 0.20583909999999994 0.22026041000000002 0.34569156 1.0000\n Al Al82 1.0 0.24245072 0.71997844 0.21609020000000007 1.0000\n Al Al83 1.0 0.48448886 0.29089824 0.7317103 1.0000\n Al Al84 1.0 0.08108486999999998 0.57414152 0.89526909 1.0000\n Al Al85 1.0 0.9123990899999999 0.60236111 0.4764317700000001 1.0000\n Al Al86 1.0 0.73239833 0.9997217200000001 0.43003534 1.0000\n Al Al87 1.0 0.8772234599999997 0.82419116 0.71576264 1.0000\n Al Al88 1.0 0.3546427 0.062094680000000006 0.9464499600000001 1.0000\n Al Al89 1.0 0.74288827 0.47264644 0.42838911 1.0000\n Al Al90 1.0 0.54443389 0.52230228 0.318808 1.0000\n Al Al91 1.0 0.8670751499999999 0.82258792 0.4940497900000001 1.0000\n Al Al92 1.0 0.97391138 0.14277174999999998 0.9286788900000003 1.0000\n Al Al93 1.0 0.88186363 0.41532774 0.5766804800000002 1.0000\n Al Al94 1.0 0.5594399 0.11571711 0.34055943000000005 1.0000\n Al Al95 1.0 0.75946855 0.08740186000000001 0.9737030200000002 1.0000\n Al Al96 1.0 0.78694023 0.38244034 0.22306944 1.0000\n Al Al97 1.0 0.4519933899999999 0.48729339 0.84299852 1.0000\n Al Al98 1.0 0.9264267299999998 0.01157828 0.28923882 1.0000\n Al Al99 1.0 0.20451855999999993 0.33546027 0.58267943 1.0000\n Al Al100 1.0 0.3848410599999999 0.22511931 0.1724285 1.0000\n Pr Pr1 1.0 0.7648612040999997 0.45451700258 0.7528094541200002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9301704b-11e5-4659-a950-13a9f9e6755b", "mp_id": "mp-754801", "action_prompt": "Insert a Nh atom in the line between atoms at indices 20 and 17, and the inserted atom must be 3.12 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Ti6O13\n_chemical_formula_sum \"Li3 Ti6 O13\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Ti6O13Nh\n_chemical_formula_sum \"Li3 Ti6 O13 Nh1\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n Nh Nh1 1.0 0.29739293600000005 0.29739293599999994 0.713047764 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c68992a-ef9d-4175-9cbd-d6d0d4b0e858", "mp_id": "mp-1185731", "action_prompt": "Insert a Pt atom in the line between atoms at indices 10 and 2, and the inserted atom must be 2.80 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16ScAl12\n_chemical_formula_sum \"Mg16 Sc1 Al12\"\n_cell_length_a 9.16029477\n_cell_length_b 9.16029477\n_cell_length_c 9.01834046\n_cell_angle_alpha 70.75163881999998\n_cell_angle_beta 70.75163881999998\n_cell_angle_gamma 109.59220650000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.40108799999999994 0.40108799999999994 0.280365 1.0000\n Mg Mg2 1.0 0.005660000000000024 0.005660000000000025 0.649043 1.0000\n Mg Mg3 1.0 0.655065 0.655065 0.350515 1.0000\n Mg Mg4 1.0 0.0007260000000000007 0.0007260000000000005 0.002284999999999999 1.0000\n Mg Mg5 1.0 0.604352 0.31362600000000007 0.997559 1.0000\n Mg Mg6 1.0 0.715337 0.3988590000000001 0.602845 1.0000\n Mg Mg7 1.0 0.318131 3.500000000000711e-05 0.395165 1.0000\n Mg Mg8 1.0 0.33769599999999994 0.9967449999999999 0.006794999999999997 1.0000\n Mg Mg9 1.0 0.6837920000000001 0.28857500000000014 0.31566199999999983 1.0000\n Mg Mg10 1.0 0.001550000000000154 0.5982070000000002 0.6853309999999997 1.0000\n Mg Mg11 1.0 0.5982070000000004 0.0015500000000001533 0.6853309999999997 1.0000\n Mg Mg12 1.0 0.28857500000000014 0.6837920000000002 0.31566199999999983 1.0000\n Mg Mg13 1.0 0.996745 0.337696 0.006794999999999997 1.0000\n Mg Mg14 1.0 3.500000000002044e-05 0.318131 0.395165 1.0000\n Mg Mg15 1.0 0.398859 0.715337 0.602845 1.0000\n Mg Mg16 1.0 0.31362599999999996 0.6043519999999999 0.997559 1.0000\n Sc Sc1 1.0 0.68484 0.68484 0.721505 1.0000\n Al Al1 1.0 0.3719009999999999 0.371901 0.814801 1.0000\n Al Al2 1.0 0.18470700000000004 0.18470699999999998 0.18004399999999993 1.0000\n Al Al3 1.0 0.8134640000000001 0.6336300000000001 0.9979369999999996 1.0000\n Al Al4 1.0 0.9962709999999998 0.8116779999999999 0.371373 1.0000\n Al Al5 1.0 0.3644210000000001 0.17943500000000012 0.6338389999999998 1.0000\n Al Al6 1.0 0.1841660000000002 0.8216690000000002 0.8120799999999997 1.0000\n Al Al7 1.0 0.9999650000000001 0.634287 0.182122 1.0000\n Al Al8 1.0 0.634287 0.999965 0.182122 1.0000\n Al Al9 1.0 0.8216690000000001 0.18416600000000016 0.8120799999999997 1.0000\n Al Al10 1.0 0.17943500000000018 0.36442100000000016 0.6338389999999998 1.0000\n Al Al11 1.0 0.8116779999999999 0.9962710000000001 0.371373 1.0000\n Al Al12 1.0 0.6336300000000001 0.8134640000000001 0.9979369999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16ScAl12Pt\n_chemical_formula_sum \"Mg16 Sc1 Al12 Pt1\"\n_cell_length_a 9.16029477\n_cell_length_b 9.16029477\n_cell_length_c 9.01834046\n_cell_angle_alpha 70.75163881999998\n_cell_angle_beta 70.75163881999998\n_cell_angle_gamma 109.59220650000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.40108799999999994 0.40108799999999994 0.280365 1.0000\n Mg Mg2 1.0 0.005660000000000024 0.005660000000000025 0.649043 1.0000\n Mg Mg3 1.0 0.655065 0.655065 0.350515 1.0000\n Mg Mg4 1.0 0.0007260000000000007 0.0007260000000000005 0.002284999999999999 1.0000\n Mg Mg5 1.0 0.604352 0.31362600000000007 0.997559 1.0000\n Mg Mg6 1.0 0.715337 0.3988590000000001 0.602845 1.0000\n Mg Mg7 1.0 0.318131 3.500000000000711e-05 0.395165 1.0000\n Mg Mg8 1.0 0.33769599999999994 0.9967449999999999 0.006794999999999997 1.0000\n Mg Mg9 1.0 0.6837920000000001 0.28857500000000014 0.31566199999999983 1.0000\n Mg Mg10 1.0 0.001550000000000154 0.5982070000000002 0.6853309999999997 1.0000\n Mg Mg11 1.0 0.5982070000000004 0.0015500000000001533 0.6853309999999997 1.0000\n Mg Mg12 1.0 0.28857500000000014 0.6837920000000002 0.31566199999999983 1.0000\n Mg Mg13 1.0 0.996745 0.337696 0.006794999999999997 1.0000\n Mg Mg14 1.0 3.500000000002044e-05 0.318131 0.395165 1.0000\n Mg Mg15 1.0 0.398859 0.715337 0.602845 1.0000\n Mg Mg16 1.0 0.31362599999999996 0.6043519999999999 0.997559 1.0000\n Sc Sc1 1.0 0.68484 0.68484 0.721505 1.0000\n Al Al1 1.0 0.3719009999999999 0.371901 0.814801 1.0000\n Al Al2 1.0 0.18470700000000004 0.18470699999999998 0.18004399999999993 1.0000\n Al Al3 1.0 0.8134640000000001 0.6336300000000001 0.9979369999999996 1.0000\n Al Al4 1.0 0.9962709999999998 0.8116779999999999 0.371373 1.0000\n Al Al5 1.0 0.3644210000000001 0.17943500000000012 0.6338389999999998 1.0000\n Al Al6 1.0 0.1841660000000002 0.8216690000000002 0.8120799999999997 1.0000\n Al Al7 1.0 0.9999650000000001 0.634287 0.182122 1.0000\n Al Al8 1.0 0.634287 0.999965 0.182122 1.0000\n Al Al9 1.0 0.8216690000000001 0.18416600000000016 0.8120799999999997 1.0000\n Al Al10 1.0 0.17943500000000018 0.36442100000000016 0.6338389999999998 1.0000\n Al Al11 1.0 0.8116779999999999 0.9962710000000001 0.371373 1.0000\n Al Al12 1.0 0.6336300000000001 0.8134640000000001 0.9979369999999996 1.0000\n Pt Pt1 1.0 0.6272045800000003 0.33484265000000013 0.5145748399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83c00b6d-bef5-4cf1-a03f-5211355914eb", "mp_id": "mp-1111627", "action_prompt": "Insert a Po atom in the line between atoms at indices 4 and 6, and the inserted atom must be 1.25 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaPdF6\n_chemical_formula_sum \"K2 Na1 Pd1 F6\"\n_cell_length_a 6.08531146\n_cell_length_b 6.08531146\n_cell_length_c 6.08531146\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23874399999999996 0.238744 0.761256 1.0000\n F F2 1.0 0.23874400000000007 0.7612559999999999 0.761256 1.0000\n F F3 1.0 0.761256 0.7612559999999999 0.23874399999999998 1.0000\n F F4 1.0 0.23874400000000007 0.7612559999999999 0.23874399999999998 1.0000\n F F5 1.0 0.761256 0.238744 0.761256 1.0000\n F F6 1.0 0.761256 0.238744 0.23874399999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaPdF6Po\n_chemical_formula_sum \"K2 Na1 Pd1 F6 Po1\"\n_cell_length_a 6.08531146\n_cell_length_b 6.08531146\n_cell_length_c 6.08531146\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23874399999999996 0.238744 0.761256 1.0000\n F F2 1.0 0.23874400000000007 0.7612559999999999 0.761256 1.0000\n F F3 1.0 0.761256 0.7612559999999999 0.23874399999999998 1.0000\n F F4 1.0 0.23874400000000007 0.7612559999999999 0.23874399999999998 1.0000\n F F5 1.0 0.761256 0.238744 0.761256 1.0000\n F F6 1.0 0.761256 0.238744 0.23874399999999998 1.0000\n Po Po1 1.0 0.384524848 0.3845248480000001 0.615475152 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e011483a-38f5-44bc-ab5c-eefdb97f3497", "mp_id": "mp-1174239", "action_prompt": "Insert a Lu atom in the line between atoms at indices 23 and 18, and the inserted atom must be 1.14 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6O14\n_chemical_formula_sum \"Li8 Co6 O14\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6O14Lu\n_chemical_formula_sum \"Li8 Co6 O14 Lu1\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n Lu Lu1 1.0 0.61018459 0.37386814999999995 0.06944946 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77cb902c-00c8-4e03-a544-22d63ee85dbe", "mp_id": "mp-558194", "action_prompt": "Insert a K atom in the line between atoms at indices 1 and 13, and the inserted atom must be 0.98 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2La2Mg2W2O12\n_chemical_formula_sum \"Na2 La2 Mg2 W2 O12\"\n_cell_length_a 5.60498325\n_cell_length_b 5.604983250000001\n_cell_length_c 7.958433200000001\n_cell_angle_alpha 89.95392383\n_cell_angle_beta 89.95392383\n_cell_angle_gamma 90.61545975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.246933 0.753067 0.49999999999999994 1.0000\n Na Na2 1.0 0.753067 0.24693300000000004 0.49999999999999994 1.0000\n La La1 1.0 0.7538009999999999 0.24619900000000003 0.0 1.0000\n La La2 1.0 0.246199 0.753801 0.0 1.0000\n Mg Mg1 1.0 0.251894 0.251894 0.74383 1.0000\n Mg Mg2 1.0 0.7481059999999999 0.748106 0.25617 1.0000\n W W1 1.0 0.751596 0.751596 0.7381080000000003 1.0000\n W W2 1.0 0.248404 0.248404 0.2618920000000002 1.0000\n O O1 1.0 0.697705 0.697705 0.510266 1.0000\n O O2 1.0 0.49073 0.49073 0.187997 1.0000\n O O3 1.0 0.9908260000000001 0.506405 0.771127 1.0000\n O O4 1.0 0.991173 0.991173 0.7065 1.0000\n O O5 1.0 0.193172 0.19317199999999998 0.005797 1.0000\n O O6 1.0 0.008827 0.008827 0.2935 1.0000\n O O7 1.0 0.8068280000000001 0.8068279999999999 0.9942030000000003 1.0000\n O O8 1.0 0.506405 0.990826 0.771127 1.0000\n O O9 1.0 0.302295 0.302295 0.489734 1.0000\n O O10 1.0 0.009174 0.493595 0.228873 1.0000\n O O11 1.0 0.49359500000000006 0.009174 0.228873 1.0000\n O O12 1.0 0.50927 0.50927 0.812003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2La2Mg2W2O12K\n_chemical_formula_sum \"Na2 La2 Mg2 W2 O12 K1\"\n_cell_length_a 5.60498325\n_cell_length_b 5.604983250000001\n_cell_length_c 7.958433200000001\n_cell_angle_alpha 89.95392383\n_cell_angle_beta 89.95392383\n_cell_angle_gamma 90.61545975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.246933 0.753067 0.49999999999999994 1.0000\n Na Na2 1.0 0.753067 0.24693300000000004 0.49999999999999994 1.0000\n La La1 1.0 0.7538009999999999 0.24619900000000003 0.0 1.0000\n La La2 1.0 0.246199 0.753801 0.0 1.0000\n Mg Mg1 1.0 0.251894 0.251894 0.74383 1.0000\n Mg Mg2 1.0 0.7481059999999999 0.748106 0.25617 1.0000\n W W1 1.0 0.751596 0.751596 0.7381080000000003 1.0000\n W W2 1.0 0.248404 0.248404 0.2618920000000002 1.0000\n O O1 1.0 0.697705 0.697705 0.510266 1.0000\n O O2 1.0 0.49073 0.49073 0.187997 1.0000\n O O3 1.0 0.9908260000000001 0.506405 0.771127 1.0000\n O O4 1.0 0.991173 0.991173 0.7065 1.0000\n O O5 1.0 0.193172 0.19317199999999998 0.005797 1.0000\n O O6 1.0 0.008827 0.008827 0.2935 1.0000\n O O7 1.0 0.8068280000000001 0.8068279999999999 0.9942030000000003 1.0000\n O O8 1.0 0.506405 0.990826 0.771127 1.0000\n O O9 1.0 0.302295 0.302295 0.489734 1.0000\n O O10 1.0 0.009174 0.493595 0.228873 1.0000\n O O11 1.0 0.49359500000000006 0.009174 0.228873 1.0000\n O O12 1.0 0.50927 0.50927 0.812003 1.0000\n K K1 1.0 0.5960323600000001 0.19669263400000003 0.4564285 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92dfa6a1-f5f6-4a88-81c0-e30a773bc7b1", "mp_id": "mp-779083", "action_prompt": "Insert a Au atom in the line between atoms at indices 6 and 13, and the inserted atom must be 1.35 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V3SnO8\n_chemical_formula_sum \"Li2 V3 Sn1 O8\"\n_cell_length_a 6.04731611\n_cell_length_b 6.04731611\n_cell_length_c 6.04731636\n_cell_angle_alpha 59.96608286\n_cell_angle_beta 59.96608286\n_cell_angle_gamma 59.96608671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12034200000000002 0.12034200000000002 0.120342 1.0000\n Li Li2 1.0 0.4994479999999998 0.499448 0.49944799999999995 1.0000\n V V1 1.0 0.49309899999999984 0.023377 0.49309900000000007 1.0000\n V V2 1.0 0.023377000000000026 0.493099 0.49309900000000007 1.0000\n V V3 1.0 0.49309900000000007 0.493099 0.023377 1.0000\n Sn Sn1 1.0 0.8794729999999996 0.8794730000000001 0.879473 1.0000\n O O1 1.0 0.2573059999999999 0.257306 0.257306 1.0000\n O O2 1.0 0.25150699999999987 0.2515069999999999 0.713758 1.0000\n O O3 1.0 0.713758 0.251507 0.251507 1.0000\n O O4 1.0 0.2515069999999999 0.713758 0.251507 1.0000\n O O5 1.0 0.7450420000000001 0.2845049999999999 0.745042 1.0000\n O O6 1.0 0.2845050000000001 0.745042 0.745042 1.0000\n O O7 1.0 0.7450419999999998 0.7450420000000001 0.284505 1.0000\n O O8 1.0 0.742494 0.7424939999999998 0.742494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V3SnO8Au\n_chemical_formula_sum \"Li2 V3 Sn1 O8 Au1\"\n_cell_length_a 6.04731611\n_cell_length_b 6.04731611\n_cell_length_c 6.04731636\n_cell_angle_alpha 59.96608286\n_cell_angle_beta 59.96608286\n_cell_angle_gamma 59.96608671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12034200000000002 0.12034200000000002 0.120342 1.0000\n Li Li2 1.0 0.4994479999999998 0.499448 0.49944799999999995 1.0000\n V V1 1.0 0.49309899999999984 0.023377 0.49309900000000007 1.0000\n V V2 1.0 0.023377000000000026 0.493099 0.49309900000000007 1.0000\n V V3 1.0 0.49309900000000007 0.493099 0.023377 1.0000\n Sn Sn1 1.0 0.8794729999999996 0.8794730000000001 0.879473 1.0000\n O O1 1.0 0.2573059999999999 0.257306 0.257306 1.0000\n O O2 1.0 0.25150699999999987 0.2515069999999999 0.713758 1.0000\n O O3 1.0 0.713758 0.251507 0.251507 1.0000\n O O4 1.0 0.2515069999999999 0.713758 0.251507 1.0000\n O O5 1.0 0.7450420000000001 0.2845049999999999 0.745042 1.0000\n O O6 1.0 0.2845050000000001 0.745042 0.745042 1.0000\n O O7 1.0 0.7450419999999998 0.7450420000000001 0.284505 1.0000\n O O8 1.0 0.742494 0.7424939999999998 0.742494 1.0000\n Au Au1 1.0 0.3485213439999999 0.348521344 0.34852134399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "332f35cb-46cc-4f2c-be33-8c286be5e27e", "mp_id": "mp-562403", "action_prompt": "Insert a Tb atom in the line between atoms at indices 9 and 3, and the inserted atom must be 1.57 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4As4O4F16\n_chemical_formula_sum \"Cs4 As4 O4 F16\"\n_cell_length_a 6.48014715\n_cell_length_b 5.12260146\n_cell_length_c 14.13646541\n_cell_angle_alpha 83.90329683\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.12009806 0.40011964000000005 0.65641293 1.0000\n Cs Cs2 1.0 0.37990194 0.40011964000000033 0.15641293 1.0000\n Cs Cs3 1.0 0.62009806 0.59988036 0.84358707 1.0000\n Cs Cs4 1.0 0.87990194 0.5998803599999999 0.34358707000000016 1.0000\n As As1 1.0 0.10883634 0.9678165900000001 0.9216797800000003 1.0000\n As As2 1.0 0.60883634 0.03218341000000001 0.57832022 1.0000\n As As3 1.0 0.89116366 0.03218341 0.07832022000000004 1.0000\n As As4 1.0 0.39116366 0.9678165900000001 0.42167978 1.0000\n O O1 1.0 0.08660029 0.20611109000000002 0.005724250000000003 1.0000\n O O2 1.0 0.58660029 0.7938889100000001 0.49427575 1.0000\n O O3 1.0 0.41339971000000003 0.20611108999999997 0.5057242500000001 1.0000\n O O4 1.0 0.91339971 0.7938889100000001 0.9942757500000002 1.0000\n F F1 1.0 0.68385227 0.19987366000000004 0.01667902 1.0000\n F F2 1.0 0.7022062599999999 0.84883939 0.14644857000000008 1.0000\n F F3 1.0 0.29779374 0.15116060999999995 0.8535514300000001 1.0000\n F F4 1.0 0.57851415 0.12736913000000002 0.3425736900000001 1.0000\n F F5 1.0 0.07851415 0.87263087 0.15742631000000007 1.0000\n F F6 1.0 0.11700355000000001 0.7240723400000004 0.84218023 1.0000\n F F7 1.0 0.38299645 0.7240723400000004 0.34218023 1.0000\n F F8 1.0 0.20220626 0.15116061 0.35355143 1.0000\n F F9 1.0 0.18385227 0.8001263400000002 0.4833209800000002 1.0000\n F F10 1.0 0.31614773 0.8001263399999999 0.9833209800000003 1.0000\n F F11 1.0 0.88299645 0.2759276600000001 0.15781977 1.0000\n F F12 1.0 0.42148585 0.87263087 0.6574263100000002 1.0000\n F F13 1.0 0.92148585 0.1273691299999999 0.8425736900000004 1.0000\n F F14 1.0 0.81614773 0.19987366000000004 0.51667902 1.0000\n F F15 1.0 0.61700355 0.27592766000000013 0.65781977 1.0000\n F F16 1.0 0.79779374 0.84883939 0.6464485700000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4As4O4F16Tb\n_chemical_formula_sum \"Cs4 As4 O4 F16 Tb1\"\n_cell_length_a 6.48014715\n_cell_length_b 5.12260146\n_cell_length_c 14.13646541\n_cell_angle_alpha 83.90329683\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.12009806 0.40011964000000005 0.65641293 1.0000\n Cs Cs2 1.0 0.37990194 0.40011964000000033 0.15641293 1.0000\n Cs Cs3 1.0 0.62009806 0.59988036 0.84358707 1.0000\n Cs Cs4 1.0 0.87990194 0.5998803599999999 0.34358707000000016 1.0000\n As As1 1.0 0.10883634 0.9678165900000001 0.9216797800000003 1.0000\n As As2 1.0 0.60883634 0.03218341000000001 0.57832022 1.0000\n As As3 1.0 0.89116366 0.03218341 0.07832022000000004 1.0000\n As As4 1.0 0.39116366 0.9678165900000001 0.42167978 1.0000\n O O1 1.0 0.08660029 0.20611109000000002 0.005724250000000003 1.0000\n O O2 1.0 0.58660029 0.7938889100000001 0.49427575 1.0000\n O O3 1.0 0.41339971000000003 0.20611108999999997 0.5057242500000001 1.0000\n O O4 1.0 0.91339971 0.7938889100000001 0.9942757500000002 1.0000\n F F1 1.0 0.68385227 0.19987366000000004 0.01667902 1.0000\n F F2 1.0 0.7022062599999999 0.84883939 0.14644857000000008 1.0000\n F F3 1.0 0.29779374 0.15116060999999995 0.8535514300000001 1.0000\n F F4 1.0 0.57851415 0.12736913000000002 0.3425736900000001 1.0000\n F F5 1.0 0.07851415 0.87263087 0.15742631000000007 1.0000\n F F6 1.0 0.11700355000000001 0.7240723400000004 0.84218023 1.0000\n F F7 1.0 0.38299645 0.7240723400000004 0.34218023 1.0000\n F F8 1.0 0.20220626 0.15116061 0.35355143 1.0000\n F F9 1.0 0.18385227 0.8001263400000002 0.4833209800000002 1.0000\n F F10 1.0 0.31614773 0.8001263399999999 0.9833209800000003 1.0000\n F F11 1.0 0.88299645 0.2759276600000001 0.15781977 1.0000\n F F12 1.0 0.42148585 0.87263087 0.6574263100000002 1.0000\n F F13 1.0 0.92148585 0.1273691299999999 0.8425736900000004 1.0000\n F F14 1.0 0.81614773 0.19987366000000004 0.51667902 1.0000\n F F15 1.0 0.61700355 0.27592766000000013 0.65781977 1.0000\n F F16 1.0 0.79779374 0.84883939 0.6464485700000003 1.0000\n Tb Tb1 1.0 0.7350109249 0.6957205837000001 0.41802727792000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4853c5b6-d35c-4e34-90ba-6aee8e1b9073", "mp_id": "mp-29185", "action_prompt": "Insert a Md atom in the line between atoms at indices 11 and 8, and the inserted atom must be 1.37 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4O6F4\n_chemical_formula_sum \"Te4 O6 F4\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4O6F4Md\n_chemical_formula_sum \"Te4 O6 F4 Md1\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n Md Md1 1.0 0.48341486258000005 0.11298180998000001 0.18014952612000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75a56df6-e8ea-4f56-b214-faa86903f79e", "mp_id": "mp-776521", "action_prompt": "Insert a Ar atom in the line between atoms at indices 23 and 7, and the inserted atom must be 4.27 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3V2SbP6O24\n_chemical_formula_sum \"Ti3 V2 Sb1 P6 O24\"\n_cell_length_a 8.68819717\n_cell_length_b 8.68819717\n_cell_length_c 8.68819765\n_cell_angle_alpha 60.802887500000004\n_cell_angle_beta 60.802887500000004\n_cell_angle_gamma 60.80288837\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.6465839999999999 0.646584 0.646584 1.0000\n Ti Ti2 1.0 0.8552910000000005 0.855291 0.855291 1.0000\n Ti Ti3 1.0 0.35485900000000004 0.35485900000000015 0.3548589999999999 1.0000\n V V1 1.0 0.998213 0.9982130000000002 0.9982129999999998 1.0000\n V V2 1.0 0.5016139999999999 0.5016140000000002 0.501614 1.0000\n Sb Sb1 1.0 0.14730900000000002 0.147309 0.147309 1.0000\n P P1 1.0 0.55681 0.9478850000000001 0.251756 1.0000\n P P2 1.0 0.25175600000000004 0.5568099999999999 0.947885 1.0000\n P P3 1.0 0.9478850000000001 0.25175600000000015 0.55681 1.0000\n P P4 1.0 0.043990999999999704 0.7398130000000006 0.46269 1.0000\n P P5 1.0 0.7398129999999999 0.46269000000000005 0.043991 1.0000\n P P6 1.0 0.46269000000000005 0.04399099999999999 0.739813 1.0000\n O O1 1.0 0.3093320000000001 0.500308 0.115933 1.0000\n O O2 1.0 0.11593299999999995 0.309332 0.500308 1.0000\n O O3 1.0 0.500308 0.11593300000000004 0.3093319999999999 1.0000\n O O4 1.0 0.7481189999999996 0.9366640000000004 0.09134199999999998 1.0000\n O O5 1.0 0.4112979999999999 0.9659380000000003 0.18886599999999992 1.0000\n O O6 1.0 0.576884 0.7563170000000002 0.413405 1.0000\n O O7 1.0 0.09134200000000012 0.7481190000000001 0.9366639999999997 1.0000\n O O8 1.0 0.41340500000000024 0.5768840000000003 0.756317 1.0000\n O O9 1.0 0.0011939999999998447 0.8125510000000002 0.614973 1.0000\n O O10 1.0 0.756317 0.413405 0.576884 1.0000\n O O11 1.0 0.047757999999999835 0.8905530000000004 0.268311 1.0000\n O O12 1.0 0.8125509999999998 0.6149730000000003 0.001194 1.0000\n O O13 1.0 0.18886600000000003 0.411298 0.965938 1.0000\n O O14 1.0 0.9366640000000002 0.091342 0.748119 1.0000\n O O15 1.0 0.23843000000000006 0.582101 0.4487669999999999 1.0000\n O O16 1.0 0.9659380000000005 0.18886600000000012 0.41129799999999983 1.0000\n O O17 1.0 0.582101 0.4487670000000002 0.23843 1.0000\n O O18 1.0 0.8905530000000002 0.268311 0.04775799999999998 1.0000\n O O19 1.0 0.44876699999999997 0.23843000000000003 0.582101 1.0000\n O O20 1.0 0.614973 0.001194000000000017 0.812551 1.0000\n O O21 1.0 0.2683110000000001 0.04775800000000007 0.8905529999999999 1.0000\n O O22 1.0 0.5211639999999996 0.8896840000000007 0.6633039999999999 1.0000\n O O23 1.0 0.889684 0.663304 0.521164 1.0000\n O O24 1.0 0.663304 0.5211640000000002 0.889684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3V2SbP6O24Ar\n_chemical_formula_sum \"Ti3 V2 Sb1 P6 O24 Ar1\"\n_cell_length_a 8.68819717\n_cell_length_b 8.68819717\n_cell_length_c 8.68819765\n_cell_angle_alpha 60.802887500000004\n_cell_angle_beta 60.802887500000004\n_cell_angle_gamma 60.80288837\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.6465839999999999 0.646584 0.646584 1.0000\n Ti Ti2 1.0 0.8552910000000005 0.855291 0.855291 1.0000\n Ti Ti3 1.0 0.35485900000000004 0.35485900000000015 0.3548589999999999 1.0000\n V V1 1.0 0.998213 0.9982130000000002 0.9982129999999998 1.0000\n V V2 1.0 0.5016139999999999 0.5016140000000002 0.501614 1.0000\n Sb Sb1 1.0 0.14730900000000002 0.147309 0.147309 1.0000\n P P1 1.0 0.55681 0.9478850000000001 0.251756 1.0000\n P P2 1.0 0.25175600000000004 0.5568099999999999 0.947885 1.0000\n P P3 1.0 0.9478850000000001 0.25175600000000015 0.55681 1.0000\n P P4 1.0 0.043990999999999704 0.7398130000000006 0.46269 1.0000\n P P5 1.0 0.7398129999999999 0.46269000000000005 0.043991 1.0000\n P P6 1.0 0.46269000000000005 0.04399099999999999 0.739813 1.0000\n O O1 1.0 0.3093320000000001 0.500308 0.115933 1.0000\n O O2 1.0 0.11593299999999995 0.309332 0.500308 1.0000\n O O3 1.0 0.500308 0.11593300000000004 0.3093319999999999 1.0000\n O O4 1.0 0.7481189999999996 0.9366640000000004 0.09134199999999998 1.0000\n O O5 1.0 0.4112979999999999 0.9659380000000003 0.18886599999999992 1.0000\n O O6 1.0 0.576884 0.7563170000000002 0.413405 1.0000\n O O7 1.0 0.09134200000000012 0.7481190000000001 0.9366639999999997 1.0000\n O O8 1.0 0.41340500000000024 0.5768840000000003 0.756317 1.0000\n O O9 1.0 0.0011939999999998447 0.8125510000000002 0.614973 1.0000\n O O10 1.0 0.756317 0.413405 0.576884 1.0000\n O O11 1.0 0.047757999999999835 0.8905530000000004 0.268311 1.0000\n O O12 1.0 0.8125509999999998 0.6149730000000003 0.001194 1.0000\n O O13 1.0 0.18886600000000003 0.411298 0.965938 1.0000\n O O14 1.0 0.9366640000000002 0.091342 0.748119 1.0000\n O O15 1.0 0.23843000000000006 0.582101 0.4487669999999999 1.0000\n O O16 1.0 0.9659380000000005 0.18886600000000012 0.41129799999999983 1.0000\n O O17 1.0 0.582101 0.4487670000000002 0.23843 1.0000\n O O18 1.0 0.8905530000000002 0.268311 0.04775799999999998 1.0000\n O O19 1.0 0.44876699999999997 0.23843000000000003 0.582101 1.0000\n O O20 1.0 0.614973 0.001194000000000017 0.812551 1.0000\n O O21 1.0 0.2683110000000001 0.04775800000000007 0.8905529999999999 1.0000\n O O22 1.0 0.5211639999999996 0.8896840000000007 0.6633039999999999 1.0000\n O O23 1.0 0.889684 0.663304 0.521164 1.0000\n O O24 1.0 0.663304 0.5211640000000002 0.889684 1.0000\n Ar Ar1 1.0 0.47719558999999984 0.5801915260000001 0.5673152180000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91cb2463-bca1-411f-8662-13af463944a9", "mp_id": "mp-1188903", "action_prompt": "Insert a Am atom in the line between atoms at indices 16 and 15, and the inserted atom must be 1.05 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt2Cl8O10\n_chemical_formula_sum \"Pt2 Cl8 O10\"\n_cell_length_a 6.72995708\n_cell_length_b 6.72995708\n_cell_length_c 11.18924611\n_cell_angle_alpha 86.88463148\n_cell_angle_beta 86.88463148\n_cell_angle_gamma 106.93266609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.16478900000000007 0.813022 0.8977510000000001 1.0000\n Pt Pt2 1.0 0.813022 0.16478900000000002 0.397751 1.0000\n Cl Cl1 1.0 0.4505280000000001 0.11039499999999998 0.8619350000000002 1.0000\n Cl Cl2 1.0 0.11039500000000001 0.45052800000000004 0.36193500000000006 1.0000\n Cl Cl3 1.0 0.8763809999999999 0.514786 0.9142430000000001 1.0000\n Cl Cl4 1.0 0.5147860000000001 0.876381 0.41424300000000003 1.0000\n Cl Cl5 1.0 0.01630800000000004 0.9468380000000001 0.357308 1.0000\n Cl Cl6 1.0 0.946838 0.016307999999999993 0.857308 1.0000\n Cl Cl7 1.0 0.13494600000000015 0.8467270000000002 0.098083 1.0000\n Cl Cl8 1.0 0.846727 0.13494600000000007 0.598083 1.0000\n O O1 1.0 0.14354400000000003 0.775551 0.659907 1.0000\n O O2 1.0 0.775551 0.14354400000000003 0.159907 1.0000\n O O3 1.0 0.64531 0.3357990000000001 0.388756 1.0000\n O O4 1.0 0.335799 0.64531 0.888756 1.0000\n O O5 1.0 0.42130800000000007 0.365341 0.584868 1.0000\n O O6 1.0 0.3653410000000002 0.4213080000000001 0.084868 1.0000\n O O7 1.0 0.520809 0.464226 0.140862 1.0000\n O O8 1.0 0.4642260000000001 0.520809 0.6408620000000002 1.0000\n O O9 1.0 0.9751520000000001 0.683041 0.623986 1.0000\n O O10 1.0 0.6830410000000001 0.9751520000000002 0.123986 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt2Cl8O10Am\n_chemical_formula_sum \"Pt2 Cl8 O10 Am1\"\n_cell_length_a 6.72995708\n_cell_length_b 6.72995708\n_cell_length_c 11.18924611\n_cell_angle_alpha 86.88463148\n_cell_angle_beta 86.88463148\n_cell_angle_gamma 106.93266609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.16478900000000007 0.813022 0.8977510000000001 1.0000\n Pt Pt2 1.0 0.813022 0.16478900000000002 0.397751 1.0000\n Cl Cl1 1.0 0.4505280000000001 0.11039499999999998 0.8619350000000002 1.0000\n Cl Cl2 1.0 0.11039500000000001 0.45052800000000004 0.36193500000000006 1.0000\n Cl Cl3 1.0 0.8763809999999999 0.514786 0.9142430000000001 1.0000\n Cl Cl4 1.0 0.5147860000000001 0.876381 0.41424300000000003 1.0000\n Cl Cl5 1.0 0.01630800000000004 0.9468380000000001 0.357308 1.0000\n Cl Cl6 1.0 0.946838 0.016307999999999993 0.857308 1.0000\n Cl Cl7 1.0 0.13494600000000015 0.8467270000000002 0.098083 1.0000\n Cl Cl8 1.0 0.846727 0.13494600000000007 0.598083 1.0000\n O O1 1.0 0.14354400000000003 0.775551 0.659907 1.0000\n O O2 1.0 0.775551 0.14354400000000003 0.159907 1.0000\n O O3 1.0 0.64531 0.3357990000000001 0.388756 1.0000\n O O4 1.0 0.335799 0.64531 0.888756 1.0000\n O O5 1.0 0.42130800000000007 0.365341 0.584868 1.0000\n O O6 1.0 0.3653410000000002 0.4213080000000001 0.084868 1.0000\n O O7 1.0 0.520809 0.464226 0.140862 1.0000\n O O8 1.0 0.4642260000000001 0.520809 0.6408620000000002 1.0000\n O O9 1.0 0.9751520000000001 0.683041 0.623986 1.0000\n O O10 1.0 0.6830410000000001 0.9751520000000002 0.123986 1.0000\n Am Am1 1.0 0.38695105200000013 0.42727360200000003 0.092651166 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48b9a602-2fbe-4656-b5b5-6036872f84bf", "mp_id": "mp-1016677", "action_prompt": "Insert a Ti atom in the line between atoms at indices 12 and 5, and the inserted atom must be 1.78 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Cr2C2\n_chemical_formula_sum \"Mg12 Cr2 C2\"\n_cell_length_a 3.111152\n_cell_length_b 9.703971\n_cell_length_c 10.344159\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.6600989999999999 0.120908 1.0000\n Mg Mg2 1.0 0.0 0.339901 0.120908 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999998 0.8469750000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.767546 0.877346 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.23245399999999997 0.877346 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999998 0.584231 1.0000\n Mg Mg7 1.0 0.0 0.160099 0.620908 1.0000\n Mg Mg8 1.0 0.0 0.8399009999999999 0.620908 1.0000\n Mg Mg9 1.0 0.0 0.0 0.346975 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.267546 0.377346 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7324539999999999 0.377346 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.084231 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999998 0.338958 1.0000\n Cr Cr2 1.0 0.0 0.0 0.838958 1.0000\n C C1 1.0 0.4999999999999999 0.4999999999999998 0.23332800000000004 1.0000\n C C2 1.0 0.4999999999999999 0.0 0.733328 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Cr2C2Ti\n_chemical_formula_sum \"Mg12 Cr2 C2 Ti1\"\n_cell_length_a 3.111152\n_cell_length_b 9.703971\n_cell_length_c 10.344159\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.6600989999999999 0.120908 1.0000\n Mg Mg2 1.0 0.0 0.339901 0.120908 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999998 0.8469750000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.767546 0.877346 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.23245399999999997 0.877346 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999998 0.584231 1.0000\n Mg Mg7 1.0 0.0 0.160099 0.620908 1.0000\n Mg Mg8 1.0 0.0 0.8399009999999999 0.620908 1.0000\n Mg Mg9 1.0 0.0 0.0 0.346975 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.267546 0.377346 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7324539999999999 0.377346 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.084231 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999998 0.338958 1.0000\n Cr Cr2 1.0 0.0 0.0 0.838958 1.0000\n C C1 1.0 0.4999999999999999 0.4999999999999998 0.23332800000000004 1.0000\n C C2 1.0 0.4999999999999999 0.0 0.733328 1.0000\n Ti Ti1 1.0 0.29949999999999993 0.4999999999999998 0.4858765269999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3cb2efc-01ad-406c-864b-cb7317585bf6", "mp_id": "mp-1194096", "action_prompt": "Insert a Ne atom in the line between atoms at indices 34 and 2, and the inserted atom must be 0.59 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ni4Se12O36\n_chemical_formula_sum \"Sr8 Ni4 Se12 O36\"\n_cell_length_a 7.4440848\n_cell_length_b 10.350755760000002\n_cell_length_c 12.988963870000001\n_cell_angle_alpha 82.00291873\n_cell_angle_beta 97.24416022\n_cell_angle_gamma 107.3654465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.74778 0.4880309999999999 0.400519 1.0000\n Sr Sr2 1.0 0.747652 0.987917 0.9006820000000002 1.0000\n Sr Sr3 1.0 0.252218 0.511969 0.599483 1.0000\n Sr Sr4 1.0 0.252356 0.012085000000000002 0.099316 1.0000\n Sr Sr5 1.0 0.871751 0.605733 0.087393 1.0000\n Sr Sr6 1.0 0.8715860000000001 0.10569400000000001 0.587487 1.0000\n Sr Sr7 1.0 0.12825 0.39427 0.912605 1.0000\n Sr Sr8 1.0 0.12841400000000003 0.894306 0.412514 1.0000\n Ni Ni1 1.0 0.593599 0.79345 0.458326 1.0000\n Ni Ni2 1.0 0.4063560000000001 0.206536 0.5417 1.0000\n Ni Ni3 1.0 0.593501 0.293838 0.958365 1.0000\n Ni Ni4 1.0 0.4064829999999999 0.706152 0.041635 1.0000\n Se Se1 1.0 0.594567 0.621186 0.833792 1.0000\n Se Se2 1.0 0.594614 0.121022 0.33381800000000006 1.0000\n Se Se3 1.0 0.405437 0.378811 0.166211 1.0000\n Se Se4 1.0 0.405392 0.878979 0.666184 1.0000\n Se Se5 1.0 0.859176 0.18892300000000006 0.104913 1.0000\n Se Se6 1.0 0.8592920000000004 0.688874 0.604926 1.0000\n Se Se7 1.0 0.140828 0.811076 0.895086 1.0000\n Se Se8 1.0 0.140707 0.311127 0.395071 1.0000\n Se Se9 1.0 0.735118 0.3615070000000001 0.725999 1.0000\n Se Se10 1.0 0.735087 0.861376 0.226014 1.0000\n Se Se11 1.0 0.264884 0.638495 0.273999 1.0000\n Se Se12 1.0 0.264918 0.138627 0.773986 1.0000\n O O1 1.0 0.863833 0.352351 0.048675 1.0000\n O O2 1.0 0.8639869999999998 0.8523149999999999 0.548764 1.0000\n O O3 1.0 0.13617100000000007 0.647649 0.951324 1.0000\n O O4 1.0 0.13600900000000002 0.147686 0.451232 1.0000\n O O5 1.0 0.007099999999999999 0.15119 0.028773 1.0000\n O O6 1.0 0.007186000000000031 0.651151 0.52878 1.0000\n O O7 1.0 0.9929060000000003 0.848809 0.9712270000000001 1.0000\n O O8 1.0 0.992816 0.3488510000000001 0.471219 1.0000\n O O9 1.0 0.975728 0.424304 0.723618 1.0000\n O O10 1.0 0.9756670000000001 0.924256 0.223544 1.0000\n O O11 1.0 0.024271999999999995 0.5757 0.276381 1.0000\n O O12 1.0 0.024341000000000005 0.075747 0.776455 1.0000\n O O13 1.0 0.640904 0.102943 0.046207 1.0000\n O O14 1.0 0.640973 0.602946 0.546187 1.0000\n O O15 1.0 0.35910000000000003 0.8970570000000001 0.953791 1.0000\n O O16 1.0 0.359026 0.397055 0.45381 1.0000\n O O17 1.0 0.565675 0.729004 0.9161430000000002 1.0000\n O O18 1.0 0.5657150000000001 0.229092 0.41594700000000007 1.0000\n O O19 1.0 0.43432899999999997 0.270994 0.083857 1.0000\n O O20 1.0 0.434287 0.770908 0.584053 1.0000\n O O21 1.0 0.6752400000000001 0.762425 0.122846 1.0000\n O O22 1.0 0.6752500000000001 0.262609 0.622815 1.0000\n O O23 1.0 0.324765 0.23757799999999998 0.8771520000000002 1.0000\n O O24 1.0 0.3247440000000001 0.737391 0.377181 1.0000\n O O25 1.0 0.7265050000000003 0.24758600000000006 0.840006 1.0000\n O O26 1.0 0.726599 0.747469 0.340031 1.0000\n O O27 1.0 0.2734990000000002 0.75242 0.159991 1.0000\n O O28 1.0 0.27340700000000023 0.252533 0.6599650000000001 1.0000\n O O29 1.0 0.3340739999999999 0.498439 0.076377 1.0000\n O O30 1.0 0.33453500000000014 0.9986960000000001 0.57623 1.0000\n O O31 1.0 0.6659190000000001 0.501556 0.923628 1.0000\n O O32 1.0 0.665461 0.0012980000000000042 0.42377 1.0000\n O O33 1.0 0.6304940000000001 0.4610620000000001 0.21109200000000006 1.0000\n O O34 1.0 0.6305540000000001 0.9609740000000001 0.711174 1.0000\n O O35 1.0 0.369509 0.538939 0.788907 1.0000\n O O36 1.0 0.3694510000000001 0.039030000000000016 0.288826 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ni4Se12O36Ne\n_chemical_formula_sum \"Sr8 Ni4 Se12 O36 Ne1\"\n_cell_length_a 7.4440848\n_cell_length_b 10.350755760000002\n_cell_length_c 12.988963870000001\n_cell_angle_alpha 82.00291873\n_cell_angle_beta 97.24416022\n_cell_angle_gamma 107.3654465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.74778 0.4880309999999999 0.400519 1.0000\n Sr Sr2 1.0 0.747652 0.987917 0.9006820000000002 1.0000\n Sr Sr3 1.0 0.252218 0.511969 0.599483 1.0000\n Sr Sr4 1.0 0.252356 0.012085000000000002 0.099316 1.0000\n Sr Sr5 1.0 0.871751 0.605733 0.087393 1.0000\n Sr Sr6 1.0 0.8715860000000001 0.10569400000000001 0.587487 1.0000\n Sr Sr7 1.0 0.12825 0.39427 0.912605 1.0000\n Sr Sr8 1.0 0.12841400000000003 0.894306 0.412514 1.0000\n Ni Ni1 1.0 0.593599 0.79345 0.458326 1.0000\n Ni Ni2 1.0 0.4063560000000001 0.206536 0.5417 1.0000\n Ni Ni3 1.0 0.593501 0.293838 0.958365 1.0000\n Ni Ni4 1.0 0.4064829999999999 0.706152 0.041635 1.0000\n Se Se1 1.0 0.594567 0.621186 0.833792 1.0000\n Se Se2 1.0 0.594614 0.121022 0.33381800000000006 1.0000\n Se Se3 1.0 0.405437 0.378811 0.166211 1.0000\n Se Se4 1.0 0.405392 0.878979 0.666184 1.0000\n Se Se5 1.0 0.859176 0.18892300000000006 0.104913 1.0000\n Se Se6 1.0 0.8592920000000004 0.688874 0.604926 1.0000\n Se Se7 1.0 0.140828 0.811076 0.895086 1.0000\n Se Se8 1.0 0.140707 0.311127 0.395071 1.0000\n Se Se9 1.0 0.735118 0.3615070000000001 0.725999 1.0000\n Se Se10 1.0 0.735087 0.861376 0.226014 1.0000\n Se Se11 1.0 0.264884 0.638495 0.273999 1.0000\n Se Se12 1.0 0.264918 0.138627 0.773986 1.0000\n O O1 1.0 0.863833 0.352351 0.048675 1.0000\n O O2 1.0 0.8639869999999998 0.8523149999999999 0.548764 1.0000\n O O3 1.0 0.13617100000000007 0.647649 0.951324 1.0000\n O O4 1.0 0.13600900000000002 0.147686 0.451232 1.0000\n O O5 1.0 0.007099999999999999 0.15119 0.028773 1.0000\n O O6 1.0 0.007186000000000031 0.651151 0.52878 1.0000\n O O7 1.0 0.9929060000000003 0.848809 0.9712270000000001 1.0000\n O O8 1.0 0.992816 0.3488510000000001 0.471219 1.0000\n O O9 1.0 0.975728 0.424304 0.723618 1.0000\n O O10 1.0 0.9756670000000001 0.924256 0.223544 1.0000\n O O11 1.0 0.024271999999999995 0.5757 0.276381 1.0000\n O O12 1.0 0.024341000000000005 0.075747 0.776455 1.0000\n O O13 1.0 0.640904 0.102943 0.046207 1.0000\n O O14 1.0 0.640973 0.602946 0.546187 1.0000\n O O15 1.0 0.35910000000000003 0.8970570000000001 0.953791 1.0000\n O O16 1.0 0.359026 0.397055 0.45381 1.0000\n O O17 1.0 0.565675 0.729004 0.9161430000000002 1.0000\n O O18 1.0 0.5657150000000001 0.229092 0.41594700000000007 1.0000\n O O19 1.0 0.43432899999999997 0.270994 0.083857 1.0000\n O O20 1.0 0.434287 0.770908 0.584053 1.0000\n O O21 1.0 0.6752400000000001 0.762425 0.122846 1.0000\n O O22 1.0 0.6752500000000001 0.262609 0.622815 1.0000\n O O23 1.0 0.324765 0.23757799999999998 0.8771520000000002 1.0000\n O O24 1.0 0.3247440000000001 0.737391 0.377181 1.0000\n O O25 1.0 0.7265050000000003 0.24758600000000006 0.840006 1.0000\n O O26 1.0 0.726599 0.747469 0.340031 1.0000\n O O27 1.0 0.2734990000000002 0.75242 0.159991 1.0000\n O O28 1.0 0.27340700000000023 0.252533 0.6599650000000001 1.0000\n O O29 1.0 0.3340739999999999 0.498439 0.076377 1.0000\n O O30 1.0 0.33453500000000014 0.9986960000000001 0.57623 1.0000\n O O31 1.0 0.6659190000000001 0.501556 0.923628 1.0000\n O O32 1.0 0.665461 0.0012980000000000042 0.42377 1.0000\n O O33 1.0 0.6304940000000001 0.4610620000000001 0.21109200000000006 1.0000\n O O34 1.0 0.6305540000000001 0.9609740000000001 0.711174 1.0000\n O O35 1.0 0.369509 0.538939 0.788907 1.0000\n O O36 1.0 0.3694510000000001 0.039030000000000016 0.288826 1.0000\n Ne Ne1 1.0 0.05504471000000003 0.567096315 0.31999977 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d27dfbdc-f562-415a-a268-b218a0068771", "mp_id": "mp-761020", "action_prompt": "Insert a Cd atom in the line between atoms at indices 10 and 7, and the inserted atom must be 5.20 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co8O4F12\n_chemical_formula_sum \"Co8 O4 F12\"\n_cell_length_a 5.61457836\n_cell_length_b 5.61457836\n_cell_length_c 10.15479898\n_cell_angle_alpha 70.44611164\n_cell_angle_beta 70.44611164\n_cell_angle_gamma 67.69860746\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6171629999999998 0.132753 0.253562 1.0000\n Co Co2 1.0 0.3828369999999999 0.867247 0.746438 1.0000\n Co Co3 1.0 0.7600569999999998 0.760057 0.018186 1.0000\n Co Co4 1.0 0.5000000000000001 0.49999999999999983 0.4999999999999999 1.0000\n Co Co5 1.0 3.954786819023598e-17 0.0 0.4999999999999999 1.0000\n Co Co6 1.0 0.13275300000000004 0.617163 0.253562 1.0000\n Co Co7 1.0 0.867247 0.38283700000000004 0.746438 1.0000\n Co Co8 1.0 0.239943 0.23994300000000005 0.9818139999999999 1.0000\n O O1 1.0 0.426476 0.426476 0.351538 1.0000\n O O2 1.0 0.5735240000000001 0.5735239999999998 0.648462 1.0000\n O O3 1.0 0.8310769999999998 0.831077 0.155236 1.0000\n O O4 1.0 0.16892300000000002 0.16892299999999996 0.844764 1.0000\n F F1 1.0 0.3976299999999997 0.896432 0.400256 1.0000\n F F2 1.0 0.319145 0.319145 0.141696 1.0000\n F F3 1.0 0.9258679999999999 0.9258679999999999 0.347641 1.0000\n F F4 1.0 0.6808549999999998 0.680855 0.858304 1.0000\n F F5 1.0 0.35820800000000014 0.851617 0.096812 1.0000\n F F6 1.0 0.60237 0.103568 0.599744 1.0000\n F F7 1.0 0.8516169999999998 0.3582080000000001 0.096812 1.0000\n F F8 1.0 0.148383 0.6417919999999999 0.903188 1.0000\n F F9 1.0 0.896432 0.39762999999999993 0.400256 1.0000\n F F10 1.0 0.6417919999999998 0.14838300000000001 0.903188 1.0000\n F F11 1.0 0.074132 0.07413199999999998 0.652359 1.0000\n F F12 1.0 0.10356800000000001 0.6023699999999999 0.599744 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co8O4F12Cd\n_chemical_formula_sum \"Co8 O4 F12 Cd1\"\n_cell_length_a 5.61457836\n_cell_length_b 5.61457836\n_cell_length_c 10.15479898\n_cell_angle_alpha 70.44611164\n_cell_angle_beta 70.44611164\n_cell_angle_gamma 67.69860746\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6171629999999998 0.132753 0.253562 1.0000\n Co Co2 1.0 0.3828369999999999 0.867247 0.746438 1.0000\n Co Co3 1.0 0.7600569999999998 0.760057 0.018186 1.0000\n Co Co4 1.0 0.5000000000000001 0.49999999999999983 0.4999999999999999 1.0000\n Co Co5 1.0 3.954786819023598e-17 0.0 0.4999999999999999 1.0000\n Co Co6 1.0 0.13275300000000004 0.617163 0.253562 1.0000\n Co Co7 1.0 0.867247 0.38283700000000004 0.746438 1.0000\n Co Co8 1.0 0.239943 0.23994300000000005 0.9818139999999999 1.0000\n O O1 1.0 0.426476 0.426476 0.351538 1.0000\n O O2 1.0 0.5735240000000001 0.5735239999999998 0.648462 1.0000\n O O3 1.0 0.8310769999999998 0.831077 0.155236 1.0000\n O O4 1.0 0.16892300000000002 0.16892299999999996 0.844764 1.0000\n F F1 1.0 0.3976299999999997 0.896432 0.400256 1.0000\n F F2 1.0 0.319145 0.319145 0.141696 1.0000\n F F3 1.0 0.9258679999999999 0.9258679999999999 0.347641 1.0000\n F F4 1.0 0.6808549999999998 0.680855 0.858304 1.0000\n F F5 1.0 0.35820800000000014 0.851617 0.096812 1.0000\n F F6 1.0 0.60237 0.103568 0.599744 1.0000\n F F7 1.0 0.8516169999999998 0.3582080000000001 0.096812 1.0000\n F F8 1.0 0.148383 0.6417919999999999 0.903188 1.0000\n F F9 1.0 0.896432 0.39762999999999993 0.400256 1.0000\n F F10 1.0 0.6417919999999998 0.14838300000000001 0.903188 1.0000\n F F11 1.0 0.074132 0.07413199999999998 0.652359 1.0000\n F F12 1.0 0.10356800000000001 0.6023699999999999 0.599744 1.0000\n Cd Cd1 1.0 0.445657632 0.4456576319999999 0.694164856 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a65ad8d-44fe-4b9a-8d20-1f966957f2fb", "mp_id": "mp-1047132", "action_prompt": "Insert a Re atom in the line between atoms at indices 11 and 3, and the inserted atom must be 0.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ag4O8\n_chemical_formula_sum \"Ca2 Ag4 O8\"\n_cell_length_a 7.63414409\n_cell_length_b 7.63414409\n_cell_length_c 7.63414409\n_cell_angle_alpha 133.30591749999996\n_cell_angle_beta 133.30591749999996\n_cell_angle_gamma 68.17412985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.24999999999999997 0.75 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.875 0.125 0.25 1.0000\n Ag Ag2 1.0 0.375 0.125 0.25 1.0000\n Ag Ag3 1.0 0.875 0.625 0.75 1.0000\n Ag Ag4 1.0 0.8749999999999999 0.12500000000000008 0.75 1.0000\n O O1 1.0 0.647362 0.872666 0.774696 1.0000\n O O2 1.0 0.1273339999999999 0.9020299999999999 0.774696 1.0000\n O O3 1.0 0.12733400000000003 0.352638 0.225304 1.0000\n O O4 1.0 0.10263799999999998 0.377334 0.725304 1.0000\n O O5 1.0 0.65203 0.377334 0.274696 1.0000\n O O6 1.0 0.622666 0.34797 0.725304 1.0000\n O O7 1.0 0.09797 0.872666 0.225304 1.0000\n O O8 1.0 0.622666 0.8973619999999999 0.274696 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ag4O8Re\n_chemical_formula_sum \"Ca2 Ag4 O8 Re1\"\n_cell_length_a 7.63414409\n_cell_length_b 7.63414409\n_cell_length_c 7.63414409\n_cell_angle_alpha 133.30591749999996\n_cell_angle_beta 133.30591749999996\n_cell_angle_gamma 68.17412985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.24999999999999997 0.75 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.875 0.125 0.25 1.0000\n Ag Ag2 1.0 0.375 0.125 0.25 1.0000\n Ag Ag3 1.0 0.875 0.625 0.75 1.0000\n Ag Ag4 1.0 0.8749999999999999 0.12500000000000008 0.75 1.0000\n O O1 1.0 0.647362 0.872666 0.774696 1.0000\n O O2 1.0 0.1273339999999999 0.9020299999999999 0.774696 1.0000\n O O3 1.0 0.12733400000000003 0.352638 0.225304 1.0000\n O O4 1.0 0.10263799999999998 0.377334 0.725304 1.0000\n O O5 1.0 0.65203 0.377334 0.274696 1.0000\n O O6 1.0 0.622666 0.34797 0.725304 1.0000\n O O7 1.0 0.09797 0.872666 0.225304 1.0000\n O O8 1.0 0.622666 0.8973619999999999 0.274696 1.0000\n Re Re1 1.0 0.5627308280000002 0.29401125999999994 0.6102804319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7990979c-c8c4-4283-bd94-0305d405c4ed", "mp_id": "mp-626083", "action_prompt": "Insert a Nd atom in the line between atoms at indices 15 and 3, and the inserted atom must be 3.91 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si4H4O10\n_chemical_formula_sum \"Si4 H4 O10\"\n_cell_length_a 8.9706373\n_cell_length_b 8.9706373\n_cell_length_c 5.22221603\n_cell_angle_alpha 76.15780689\n_cell_angle_beta 76.15780689\n_cell_angle_gamma 37.204511430000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.497392 0.8184960000000001 0.525649 1.0000\n Si Si2 1.0 0.496452 0.19004 0.37237899999999996 1.0000\n Si Si3 1.0 0.19004 0.49645200000000006 0.872379 1.0000\n Si Si4 1.0 0.8184959999999999 0.497392 0.025648999999999998 1.0000\n H H1 1.0 0.115507 0.057563000000000024 0.7278169999999999 1.0000\n H H2 1.0 0.8657489999999994 0.9809410000000001 0.176371 1.0000\n H H3 1.0 0.9809410000000001 0.865749 0.6763709999999999 1.0000\n H H4 1.0 0.057563 0.115507 0.22781699999999996 1.0000\n O O1 1.0 0.47545 0.020978 0.472498 1.0000\n O O2 1.0 0.020977999999999972 0.47545 0.972498 1.0000\n O O3 1.0 0.6257349999999999 0.663087 0.272786 1.0000\n O O4 1.0 0.39572 0.328941 0.081818 1.0000\n O O5 1.0 0.328941 0.39572 0.581818 1.0000\n O O6 1.0 0.6630869999999996 0.625735 0.772786 1.0000\n O O7 1.0 0.218411 0.962651 0.570822 1.0000\n O O8 1.0 0.782886 0.023702000000000008 0.356586 1.0000\n O O9 1.0 0.023701999999999966 0.782886 0.8565859999999998 1.0000\n O O10 1.0 0.9626509999999999 0.21841100000000002 0.07082199999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si4H4O10Nd\n_chemical_formula_sum \"Si4 H4 O10 Nd1\"\n_cell_length_a 8.9706373\n_cell_length_b 8.9706373\n_cell_length_c 5.22221603\n_cell_angle_alpha 76.15780689\n_cell_angle_beta 76.15780689\n_cell_angle_gamma 37.204511430000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.497392 0.8184960000000001 0.525649 1.0000\n Si Si2 1.0 0.496452 0.19004 0.37237899999999996 1.0000\n Si Si3 1.0 0.19004 0.49645200000000006 0.872379 1.0000\n Si Si4 1.0 0.8184959999999999 0.497392 0.025648999999999998 1.0000\n H H1 1.0 0.115507 0.057563000000000024 0.7278169999999999 1.0000\n H H2 1.0 0.8657489999999994 0.9809410000000001 0.176371 1.0000\n H H3 1.0 0.9809410000000001 0.865749 0.6763709999999999 1.0000\n H H4 1.0 0.057563 0.115507 0.22781699999999996 1.0000\n O O1 1.0 0.47545 0.020978 0.472498 1.0000\n O O2 1.0 0.020977999999999972 0.47545 0.972498 1.0000\n O O3 1.0 0.6257349999999999 0.663087 0.272786 1.0000\n O O4 1.0 0.39572 0.328941 0.081818 1.0000\n O O5 1.0 0.328941 0.39572 0.581818 1.0000\n O O6 1.0 0.6630869999999996 0.625735 0.772786 1.0000\n O O7 1.0 0.218411 0.962651 0.570822 1.0000\n O O8 1.0 0.782886 0.023702000000000008 0.356586 1.0000\n O O9 1.0 0.023701999999999966 0.782886 0.8565859999999998 1.0000\n O O10 1.0 0.9626509999999999 0.21841100000000002 0.07082199999999998 1.0000\n Nd Nd1 1.0 0.81436524 0.4424439600000001 0.06403769200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a5ba08b-f4f5-47a0-8c19-e2f4023c7c86", "mp_id": "mp-19265", "action_prompt": "Insert a Pa atom in the line between atoms at indices 18 and 9, and the inserted atom must be 2.87 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4Ni4O12\n_chemical_formula_sum \"Dy4 Ni4 O12\"\n_cell_length_a 5.15399503\n_cell_length_b 5.49893767\n_cell_length_c 7.390526829999999\n_cell_angle_alpha 89.99977502\n_cell_angle_beta 89.99809542\n_cell_angle_gamma 90.00004845000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.48037467 0.42646274999999995 0.74998874 1.0000\n Dy Dy2 1.0 0.019632940000000005 0.9264595399999999 0.74998115 1.0000\n Dy Dy3 1.0 0.51962488 0.5735356699999999 0.2500119 1.0000\n Dy Dy4 1.0 0.9803680500000002 0.07354298 0.25001961 1.0000\n Ni Ni1 1.0 0.9999938300000002 0.49999773999999997 1.55e-06 1.0000\n Ni Ni2 1.0 0.49999320000000014 1.88e-06 0.500001 1.0000\n Ni Ni3 1.0 0.9999933700000002 0.49999742 0.4999995800000001 1.0000\n Ni Ni4 1.0 0.49999078 4.029999999999999e-06 0.9999993600000002 1.0000\n O O1 1.0 0.6954340100000002 0.30294556 0.45009856 1.0000\n O O2 1.0 0.80457817 0.8029523899999998 0.04990485 1.0000\n O O3 1.0 0.30456966 0.69704871 0.54989772 1.0000\n O O4 1.0 0.19542706 0.19705323999999996 0.95009378 1.0000\n O O5 1.0 0.19562544 0.19686706 0.54989569 1.0000\n O O6 1.0 0.30437738 0.69684837 0.95009525 1.0000\n O O7 1.0 0.8043788000000001 0.80313724 0.45010534000000013 1.0000\n O O8 1.0 0.69562802 0.30314749 0.049906580000000006 1.0000\n O O9 1.0 0.09878118000000001 0.47300573999999995 0.24993517000000004 1.0000\n O O10 1.0 0.40121433 0.97299673 0.25009602 1.0000\n O O11 1.0 0.59879554 0.027004049999999998 0.74990465 1.0000\n O O12 1.0 0.9012276800000001 0.52699439 0.75006551 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4Ni4O12Pa\n_chemical_formula_sum \"Dy4 Ni4 O12 Pa1\"\n_cell_length_a 5.15399503\n_cell_length_b 5.49893767\n_cell_length_c 7.390526829999999\n_cell_angle_alpha 89.99977502\n_cell_angle_beta 89.99809542\n_cell_angle_gamma 90.00004845000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.48037467 0.42646274999999995 0.74998874 1.0000\n Dy Dy2 1.0 0.019632940000000005 0.9264595399999999 0.74998115 1.0000\n Dy Dy3 1.0 0.51962488 0.5735356699999999 0.2500119 1.0000\n Dy Dy4 1.0 0.9803680500000002 0.07354298 0.25001961 1.0000\n Ni Ni1 1.0 0.9999938300000002 0.49999773999999997 1.55e-06 1.0000\n Ni Ni2 1.0 0.49999320000000014 1.88e-06 0.500001 1.0000\n Ni Ni3 1.0 0.9999933700000002 0.49999742 0.4999995800000001 1.0000\n Ni Ni4 1.0 0.49999078 4.029999999999999e-06 0.9999993600000002 1.0000\n O O1 1.0 0.6954340100000002 0.30294556 0.45009856 1.0000\n O O2 1.0 0.80457817 0.8029523899999998 0.04990485 1.0000\n O O3 1.0 0.30456966 0.69704871 0.54989772 1.0000\n O O4 1.0 0.19542706 0.19705323999999996 0.95009378 1.0000\n O O5 1.0 0.19562544 0.19686706 0.54989569 1.0000\n O O6 1.0 0.30437738 0.69684837 0.95009525 1.0000\n O O7 1.0 0.8043788000000001 0.80313724 0.45010534000000013 1.0000\n O O8 1.0 0.69562802 0.30314749 0.049906580000000006 1.0000\n O O9 1.0 0.09878118000000001 0.47300573999999995 0.24993517000000004 1.0000\n O O10 1.0 0.40121433 0.97299673 0.25009602 1.0000\n O O11 1.0 0.59879554 0.027004049999999998 0.74990465 1.0000\n O O12 1.0 0.9012276800000001 0.52699439 0.75006551 1.0000\n Pa Pa1 1.0 0.68563580986 0.3544542494799999 0.4545047344 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3f0d0da-cf25-44a1-9dd5-e3fe9d07b1ab", "mp_id": "mp-1042880", "action_prompt": "Insert a La atom in the line between atoms at indices 23 and 19, and the inserted atom must be 0.69 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Ni6O16\n_chemical_formula_sum \"Zn4 Ni6 O16\"\n_cell_length_a 5.75358048\n_cell_length_b 5.75358048\n_cell_length_c 9.188489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6666669999999999 0.333333 0.034781 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.534781 1.0000\n Zn Zn3 1.0 0.6666669999999999 0.333333 0.41426299999999994 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.914263 1.0000\n Ni Ni1 1.0 0.667762 0.8338810000000001 0.24662799999999996 1.0000\n Ni Ni2 1.0 0.8338809999999999 0.166119 0.746628 1.0000\n Ni Ni3 1.0 0.166119 0.332238 0.24662799999999996 1.0000\n Ni Ni4 1.0 0.8338809999999999 0.667762 0.746628 1.0000\n Ni Ni5 1.0 0.332238 0.166119 0.746628 1.0000\n Ni Ni6 1.0 0.16611900000000004 0.8338810000000001 0.24662799999999996 1.0000\n O O1 1.0 0.843867 0.156133 0.141784 1.0000\n O O2 1.0 0.687735 0.843867 0.641784 1.0000\n O O3 1.0 0.156133 0.312265 0.641784 1.0000\n O O4 1.0 0.843867 0.687735 0.141784 1.0000\n O O5 1.0 0.312265 0.156133 0.141784 1.0000\n O O6 1.0 0.15613299999999994 0.843867 0.641784 1.0000\n O O7 1.0 0.519608 0.480392 0.863915 1.0000\n O O8 1.0 0.03921599999999998 0.519608 0.363915 1.0000\n O O9 1.0 0.480392 0.960784 0.363915 1.0000\n O O10 1.0 0.519608 0.039216 0.863915 1.0000\n O O11 1.0 0.0 0.0 0.348305 1.0000\n O O12 1.0 0.0 0.0 0.8483049999999999 1.0000\n O O13 1.0 0.333333 0.666667 0.139171 1.0000\n O O14 1.0 0.960784 0.480392 0.863915 1.0000\n O O15 1.0 0.480392 0.519608 0.363915 1.0000\n O O16 1.0 0.6666669999999999 0.333333 0.639171 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Ni6O16La\n_chemical_formula_sum \"Zn4 Ni6 O16 La1\"\n_cell_length_a 5.75358048\n_cell_length_b 5.75358048\n_cell_length_c 9.188489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6666669999999999 0.333333 0.034781 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.534781 1.0000\n Zn Zn3 1.0 0.6666669999999999 0.333333 0.41426299999999994 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.914263 1.0000\n Ni Ni1 1.0 0.667762 0.8338810000000001 0.24662799999999996 1.0000\n Ni Ni2 1.0 0.8338809999999999 0.166119 0.746628 1.0000\n Ni Ni3 1.0 0.166119 0.332238 0.24662799999999996 1.0000\n Ni Ni4 1.0 0.8338809999999999 0.667762 0.746628 1.0000\n Ni Ni5 1.0 0.332238 0.166119 0.746628 1.0000\n Ni Ni6 1.0 0.16611900000000004 0.8338810000000001 0.24662799999999996 1.0000\n O O1 1.0 0.843867 0.156133 0.141784 1.0000\n O O2 1.0 0.687735 0.843867 0.641784 1.0000\n O O3 1.0 0.156133 0.312265 0.641784 1.0000\n O O4 1.0 0.843867 0.687735 0.141784 1.0000\n O O5 1.0 0.312265 0.156133 0.141784 1.0000\n O O6 1.0 0.15613299999999994 0.843867 0.641784 1.0000\n O O7 1.0 0.519608 0.480392 0.863915 1.0000\n O O8 1.0 0.03921599999999998 0.519608 0.363915 1.0000\n O O9 1.0 0.480392 0.960784 0.363915 1.0000\n O O10 1.0 0.519608 0.039216 0.863915 1.0000\n O O11 1.0 0.0 0.0 0.348305 1.0000\n O O12 1.0 0.0 0.0 0.8483049999999999 1.0000\n O O13 1.0 0.333333 0.666667 0.139171 1.0000\n O O14 1.0 0.960784 0.480392 0.863915 1.0000\n O O15 1.0 0.480392 0.519608 0.363915 1.0000\n O O16 1.0 0.6666669999999999 0.333333 0.639171 1.0000\n La La1 1.0 0.840342952 0.359950952 0.863915 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2be277df-411e-4087-a675-d0107d7a1ce7", "mp_id": "mp-753857", "action_prompt": "Insert a Cr atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.10 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4O4F6\n_chemical_formula_sum \"Mn4 O4 F6\"\n_cell_length_a 5.55561473\n_cell_length_b 5.55561473\n_cell_length_c 6.933818450000001\n_cell_angle_alpha 73.05685679\n_cell_angle_beta 73.05685679\n_cell_angle_gamma 54.0499085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.689199 0.705586 0.616865 1.0000\n Mn Mn2 1.0 0.705586 0.689199 0.116865 1.0000\n Mn Mn3 1.0 0.2944140000000001 0.31080099999999994 0.883135 1.0000\n Mn Mn4 1.0 0.310801 0.294414 0.383135 1.0000\n O O1 1.0 0.4676580000000001 0.12266999999999999 0.637057 1.0000\n O O2 1.0 0.8773300000000002 0.532342 0.862943 1.0000\n O O3 1.0 0.12267 0.46765799999999996 0.137057 1.0000\n O O4 1.0 0.532342 0.8773299999999999 0.36294300000000007 1.0000\n F F1 1.0 0.309742 0.9324520000000001 0.0383 1.0000\n F F2 1.0 0.932452 0.309742 0.5383 1.0000\n F F3 1.0 0.6219109999999999 0.378089 0.25 1.0000\n F F4 1.0 0.3780890000000002 0.6219109999999998 0.75 1.0000\n F F5 1.0 0.067548 0.6902579999999999 0.4617 1.0000\n F F6 1.0 0.6902580000000001 0.06754800000000001 0.9617 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4O4F6Cr\n_chemical_formula_sum \"Mn4 O4 F6 Cr1\"\n_cell_length_a 5.55561473\n_cell_length_b 5.55561473\n_cell_length_c 6.933818450000001\n_cell_angle_alpha 73.05685679\n_cell_angle_beta 73.05685679\n_cell_angle_gamma 54.0499085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.689199 0.705586 0.616865 1.0000\n Mn Mn2 1.0 0.705586 0.689199 0.116865 1.0000\n Mn Mn3 1.0 0.2944140000000001 0.31080099999999994 0.883135 1.0000\n Mn Mn4 1.0 0.310801 0.294414 0.383135 1.0000\n O O1 1.0 0.4676580000000001 0.12266999999999999 0.637057 1.0000\n O O2 1.0 0.8773300000000002 0.532342 0.862943 1.0000\n O O3 1.0 0.12267 0.46765799999999996 0.137057 1.0000\n O O4 1.0 0.532342 0.8773299999999999 0.36294300000000007 1.0000\n F F1 1.0 0.309742 0.9324520000000001 0.0383 1.0000\n F F2 1.0 0.932452 0.309742 0.5383 1.0000\n F F3 1.0 0.6219109999999999 0.378089 0.25 1.0000\n F F4 1.0 0.3780890000000002 0.6219109999999998 0.75 1.0000\n F F5 1.0 0.067548 0.6902579999999999 0.4617 1.0000\n F F6 1.0 0.6902580000000001 0.06754800000000001 0.9617 1.0000\n Cr Cr1 1.0 0.527917152 0.28122315200000003 0.6315647759999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40303ede-9b12-4c19-a18f-26d28e0fc391", "mp_id": "mp-759335", "action_prompt": "Insert a Ho atom in the line between atoms at indices 26 and 72, and the inserted atom must be 4.63 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10V6P16O58\n_chemical_formula_sum \"Li10 V6 P16 O58\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10V6P16O58Ho\n_chemical_formula_sum \"Li10 V6 P16 O58 Ho1\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n Ho Ho1 1.0 0.7210251350000001 0.412816865 0.4829597750000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df69fe98-9610-432a-878e-970bf45c30d3", "mp_id": "mp-1212504", "action_prompt": "Insert a Og atom in the line between atoms at indices 44 and 54, and the inserted atom must be 1.58 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36Og\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36 Og1\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n Og Og1 1.0 0.7468074419999999 0.297024716 0.36167626 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ac5436b-ecc3-4974-82a5-633f50433ce4", "mp_id": "mp-1028120", "action_prompt": "Insert a Og atom in the line between atoms at indices 5 and 15, and the inserted atom must be 3.31 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg14C\n_chemical_formula_sum \"Ca1 Mg14 C1\"\n_cell_length_a 6.42100773\n_cell_length_b 6.4210072\n_cell_length_c 10.03864201\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18145986000000017 0.8407294300000001 0.125 1.0000\n Mg Mg2 1.0 0.15183411 0.82591656 0.625 1.0000\n Mg Mg3 1.0 0.65927057 0.31854014 0.125 1.0000\n Mg Mg4 1.0 0.67408344 0.34816589 0.625 1.0000\n Mg Mg5 1.0 0.6592705700000001 0.8407294300000001 0.125 1.0000\n Mg Mg6 1.0 0.67408344 0.82591656 0.625 1.0000\n Mg Mg7 1.0 0.32491064 0.17508936 0.40395193 1.0000\n Mg Mg8 1.0 0.32491064 0.17508936 0.84604807 1.0000\n Mg Mg9 1.0 0.32491064 0.64982228 0.40395193 1.0000\n Mg Mg10 1.0 0.32491064 0.64982228 0.84604807 1.0000\n Mg Mg11 1.0 0.85017772 0.17508936 0.40395193 1.0000\n Mg Mg12 1.0 0.85017772 0.17508936 0.84604807 1.0000\n Mg Mg13 1.0 0.833333 0.6666670000000001 0.36419064 1.0000\n Mg Mg14 1.0 0.833333 0.6666670000000001 0.88580936 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg14COg\n_chemical_formula_sum \"Ca1 Mg14 C1 Og1\"\n_cell_length_a 6.42100773\n_cell_length_b 6.4210072\n_cell_length_c 10.03864201\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18145986000000017 0.8407294300000001 0.125 1.0000\n Mg Mg2 1.0 0.15183411 0.82591656 0.625 1.0000\n Mg Mg3 1.0 0.65927057 0.31854014 0.125 1.0000\n Mg Mg4 1.0 0.67408344 0.34816589 0.625 1.0000\n Mg Mg5 1.0 0.6592705700000001 0.8407294300000001 0.125 1.0000\n Mg Mg6 1.0 0.67408344 0.82591656 0.625 1.0000\n Mg Mg7 1.0 0.32491064 0.17508936 0.40395193 1.0000\n Mg Mg8 1.0 0.32491064 0.17508936 0.84604807 1.0000\n Mg Mg9 1.0 0.32491064 0.64982228 0.40395193 1.0000\n Mg Mg10 1.0 0.32491064 0.64982228 0.84604807 1.0000\n Mg Mg11 1.0 0.85017772 0.17508936 0.40395193 1.0000\n Mg Mg12 1.0 0.85017772 0.17508936 0.84604807 1.0000\n Mg Mg13 1.0 0.833333 0.6666670000000001 0.36419064 1.0000\n Mg Mg14 1.0 0.833333 0.6666670000000001 0.88580936 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n Og Og1 1.0 0.3853829850800001 0.55861701492 0.4030000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de67b631-a57f-46e7-8980-2deb43cbe131", "mp_id": "mp-606121", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 12, and the inserted atom must be 12.98 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Bi10Rh6\n_chemical_formula_sum \"Ce4 Bi10 Rh6\"\n_cell_length_a 13.88962224\n_cell_length_b 13.88962224\n_cell_length_c 7.577222\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 160.66538879\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.474424 0.525576 0.24033799999999994 1.0000\n Ce Ce2 1.0 0.17079999999999998 0.8292 0.27392199999999983 1.0000\n Ce Ce3 1.0 0.8292 0.1708 0.773922 1.0000\n Ce Ce4 1.0 0.5255759999999999 0.47442399999999996 0.7403379999999997 1.0000\n Bi Bi1 1.0 0.4042430000000001 0.595757 0.6154789999999997 1.0000\n Bi Bi2 1.0 0.28914700000000015 0.7108529999999998 0.4901409999999998 1.0000\n Bi Bi3 1.0 0.7108530000000003 0.289147 0.9901409999999997 1.0000\n Bi Bi4 1.0 0.12112400000000004 0.878876 0.7480809999999997 1.0000\n Bi Bi5 1.0 0.29541900000000026 0.704581 0.06174999999999998 1.0000\n Bi Bi6 1.0 0.953215 0.046785 0.908192 1.0000\n Bi Bi7 1.0 0.7045810000000001 0.295419 0.5617499999999997 1.0000\n Bi Bi8 1.0 0.878876 0.121124 0.2480809999999999 1.0000\n Bi Bi9 1.0 0.046784999999999896 0.9532149999999999 0.4081919999999999 1.0000\n Bi Bi10 1.0 0.595757 0.404243 0.11547899999999996 1.0000\n Rh Rh1 1.0 0.7760530000000003 0.223947 0.279843 1.0000\n Rh Rh2 1.0 0.603402 0.396598 0.492116 1.0000\n Rh Rh3 1.0 0.049586999999999964 0.9504129999999998 0.02532699999999999 1.0000\n Rh Rh4 1.0 0.22394699999999987 0.776053 0.7798429999999997 1.0000\n Rh Rh5 1.0 0.950413 0.049587 0.5253269999999998 1.0000\n Rh Rh6 1.0 0.396598 0.603402 0.9921159999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Bi10Rh6At\n_chemical_formula_sum \"Ce4 Bi10 Rh6 At1\"\n_cell_length_a 13.88962224\n_cell_length_b 13.88962224\n_cell_length_c 7.577222\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 160.66538879\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.474424 0.525576 0.24033799999999994 1.0000\n Ce Ce2 1.0 0.17079999999999998 0.8292 0.27392199999999983 1.0000\n Ce Ce3 1.0 0.8292 0.1708 0.773922 1.0000\n Ce Ce4 1.0 0.5255759999999999 0.47442399999999996 0.7403379999999997 1.0000\n Bi Bi1 1.0 0.4042430000000001 0.595757 0.6154789999999997 1.0000\n Bi Bi2 1.0 0.28914700000000015 0.7108529999999998 0.4901409999999998 1.0000\n Bi Bi3 1.0 0.7108530000000003 0.289147 0.9901409999999997 1.0000\n Bi Bi4 1.0 0.12112400000000004 0.878876 0.7480809999999997 1.0000\n Bi Bi5 1.0 0.29541900000000026 0.704581 0.06174999999999998 1.0000\n Bi Bi6 1.0 0.953215 0.046785 0.908192 1.0000\n Bi Bi7 1.0 0.7045810000000001 0.295419 0.5617499999999997 1.0000\n Bi Bi8 1.0 0.878876 0.121124 0.2480809999999999 1.0000\n Bi Bi9 1.0 0.046784999999999896 0.9532149999999999 0.4081919999999999 1.0000\n Bi Bi10 1.0 0.595757 0.404243 0.11547899999999996 1.0000\n Rh Rh1 1.0 0.7760530000000003 0.223947 0.279843 1.0000\n Rh Rh2 1.0 0.603402 0.396598 0.492116 1.0000\n Rh Rh3 1.0 0.049586999999999964 0.9504129999999998 0.02532699999999999 1.0000\n Rh Rh4 1.0 0.22394699999999987 0.776053 0.7798429999999997 1.0000\n Rh Rh5 1.0 0.950413 0.049587 0.5253269999999998 1.0000\n Rh Rh6 1.0 0.396598 0.603402 0.9921159999999997 1.0000\n At At1 1.0 0.40541622100000013 0.5945837789999999 0.33918415899999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a056b9d-5864-4b22-b55d-2895b2070539", "mp_id": "mp-554765", "action_prompt": "Insert a Ru atom in the line between atoms at indices 12 and 7, and the inserted atom must be 4.17 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSb2F12\n_chemical_formula_sum \"Ba1 Sb2 F12\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSb2F12Ru\n_chemical_formula_sum \"Ba1 Sb2 F12 Ru1\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n Ru Ru1 1.0 0.71710565675 0.4041506823000001 0.2964090433900001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dadbe1c0-6fca-4f7d-9c89-c4b5a7f50ab9", "mp_id": "mp-1105809", "action_prompt": "Insert a Zr atom in the line between atoms at indices 4 and 6, and the inserted atom must be 1.17 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce8Se6N4\n_chemical_formula_sum \"Ce8 Se6 N4\"\n_cell_length_a 8.33568922\n_cell_length_b 8.33568922\n_cell_length_c 6.50426929\n_cell_angle_alpha 90.17803823\n_cell_angle_beta 90.17803823\n_cell_angle_gamma 75.50873806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.8070892800000002 0.44445481 0.02869716000000001 1.0000\n Ce Ce2 1.0 0.5555451900000006 0.19291072 0.47130284000000006 1.0000\n Ce Ce3 1.0 0.19291072 0.55554519 0.9713028400000002 1.0000\n Ce Ce4 1.0 0.44445481000000003 0.80708928 0.52869716 1.0000\n Ce Ce5 1.0 0.24098583 0.08851752 0.07498253 1.0000\n Ce Ce6 1.0 0.9114824800000001 0.75901417 0.42501747000000006 1.0000\n Ce Ce7 1.0 0.75901417 0.91148248 0.92501747 1.0000\n Ce Ce8 1.0 0.08851751999999999 0.24098583 0.57498253 1.0000\n Se Se1 1.0 0.9022625400000003 0.09773746 0.25 1.0000\n Se Se2 1.0 0.09773745999999998 0.90226254 0.7500000000000002 1.0000\n Se Se3 1.0 0.48574749000000006 0.74815986 0.03765773 1.0000\n Se Se4 1.0 0.25184014 0.51425251 0.4623422700000001 1.0000\n Se Se5 1.0 0.51425251 0.25184014 0.96234227 1.0000\n Se Se6 1.0 0.74815986 0.48574749 0.53765773 1.0000\n N N1 1.0 0.9194974600000001 0.66928474 0.08341247000000004 1.0000\n N N2 1.0 0.33071526 0.08050254 0.4165875300000001 1.0000\n N N3 1.0 0.08050253999999998 0.33071526 0.9165875300000003 1.0000\n N N4 1.0 0.66928474 0.91949746 0.58341247 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce8Se6N4Zr\n_chemical_formula_sum \"Ce8 Se6 N4 Zr1\"\n_cell_length_a 8.33568922\n_cell_length_b 8.33568922\n_cell_length_c 6.50426929\n_cell_angle_alpha 90.17803823\n_cell_angle_beta 90.17803823\n_cell_angle_gamma 75.50873806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.8070892800000002 0.44445481 0.02869716000000001 1.0000\n Ce Ce2 1.0 0.5555451900000006 0.19291072 0.47130284000000006 1.0000\n Ce Ce3 1.0 0.19291072 0.55554519 0.9713028400000002 1.0000\n Ce Ce4 1.0 0.44445481000000003 0.80708928 0.52869716 1.0000\n Ce Ce5 1.0 0.24098583 0.08851752 0.07498253 1.0000\n Ce Ce6 1.0 0.9114824800000001 0.75901417 0.42501747000000006 1.0000\n Ce Ce7 1.0 0.75901417 0.91148248 0.92501747 1.0000\n Ce Ce8 1.0 0.08851751999999999 0.24098583 0.57498253 1.0000\n Se Se1 1.0 0.9022625400000003 0.09773746 0.25 1.0000\n Se Se2 1.0 0.09773745999999998 0.90226254 0.7500000000000002 1.0000\n Se Se3 1.0 0.48574749000000006 0.74815986 0.03765773 1.0000\n Se Se4 1.0 0.25184014 0.51425251 0.4623422700000001 1.0000\n Se Se5 1.0 0.51425251 0.25184014 0.96234227 1.0000\n Se Se6 1.0 0.74815986 0.48574749 0.53765773 1.0000\n N N1 1.0 0.9194974600000001 0.66928474 0.08341247000000004 1.0000\n N N2 1.0 0.33071526 0.08050254 0.4165875300000001 1.0000\n N N3 1.0 0.08050253999999998 0.33071526 0.9165875300000003 1.0000\n N N4 1.0 0.66928474 0.91949746 0.58341247 1.0000\n Zr Zr1 1.0 0.29848697573999994 0.17986663056 0.16933640834000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1910a62-07c9-4889-9313-ec4e627bec64", "mp_id": "mp-5794", "action_prompt": "Insert a U atom in the line between atoms at indices 2 and 5, and the inserted atom must be 0.76 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ga4O8\n_chemical_formula_sum \"Zn2 Ga4 O8\"\n_cell_length_a 5.89895224\n_cell_length_b 5.898952539999999\n_cell_length_c 5.89895211\n_cell_angle_alpha 59.999991269999995\n_cell_angle_beta 59.99998957999999\n_cell_angle_gamma 59.999991470000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.12500000000000003 0.125 0.125 1.0000\n Zn Zn2 1.0 0.875 0.875 0.875 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ga Ga2 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga3 1.0 3.387722705694057e-16 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.73849449 0.7384944899999999 0.73849449 1.0000\n O O2 1.0 0.26150550999999983 0.26150551 0.71548448 1.0000\n O O3 1.0 0.26150551 0.71548448 0.26150551000000005 1.0000\n O O4 1.0 0.71548448 0.26150550999999994 0.26150551000000005 1.0000\n O O5 1.0 0.73849449 0.28451552 0.73849449 1.0000\n O O6 1.0 0.2845155200000001 0.7384944899999999 0.73849449 1.0000\n O O7 1.0 0.26150550999999994 0.26150550999999994 0.26150551000000005 1.0000\n O O8 1.0 0.73849449 0.7384944900000002 0.28451552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ga4O8U\n_chemical_formula_sum \"Zn2 Ga4 O8 U1\"\n_cell_length_a 5.89895224\n_cell_length_b 5.898952539999999\n_cell_length_c 5.89895211\n_cell_angle_alpha 59.999991269999995\n_cell_angle_beta 59.99998957999999\n_cell_angle_gamma 59.999991470000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.12500000000000003 0.125 0.125 1.0000\n Zn Zn2 1.0 0.875 0.875 0.875 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ga Ga2 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga3 1.0 3.387722705694057e-16 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.73849449 0.7384944899999999 0.73849449 1.0000\n O O2 1.0 0.26150550999999983 0.26150551 0.71548448 1.0000\n O O3 1.0 0.26150551 0.71548448 0.26150551000000005 1.0000\n O O4 1.0 0.71548448 0.26150550999999994 0.26150551000000005 1.0000\n O O5 1.0 0.73849449 0.28451552 0.73849449 1.0000\n O O6 1.0 0.2845155200000001 0.7384944899999999 0.73849449 1.0000\n O O7 1.0 0.26150550999999994 0.26150550999999994 0.26150551000000005 1.0000\n O O8 1.0 0.73849449 0.7384944900000002 0.28451552 1.0000\n U U1 1.0 0.49999999999999983 0.37149999999999994 0.12849999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc08b7ab-0e0a-4517-9ec8-05e97016e722", "mp_id": "mp-1101376", "action_prompt": "Insert a Rf atom in the line between atoms at indices 5 and 12, and the inserted atom must be 1.59 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Ge4O14\n_chemical_formula_sum \"Ta4 Ge4 O14\"\n_cell_length_a 13.66819192\n_cell_length_b 13.66819192\n_cell_length_c 5.791745\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.60802685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.840529 0.159471 0.7296119999999999 1.0000\n Ta Ta2 1.0 0.9468209999999999 0.053179 0.267926 1.0000\n Ta Ta3 1.0 0.159471 0.840529 0.229612 1.0000\n Ta Ta4 1.0 0.0531789999999999 0.946821 0.767926 1.0000\n Ge Ge1 1.0 0.7287970000000001 0.2712030000000002 0.765004 1.0000\n Ge Ge2 1.0 0.566414 0.433586 0.329703 1.0000\n Ge Ge3 1.0 0.2712029999999999 0.728797 0.265004 1.0000\n Ge Ge4 1.0 0.4335859999999999 0.566414 0.829703 1.0000\n O O1 1.0 0.904417 0.095583 0.943273 1.0000\n O O2 1.0 0.99618 0.0038200000000000013 0.490864 1.0000\n O O3 1.0 0.78981 0.21019 0.962256 1.0000\n O O4 1.0 0.890836 0.10916400000000004 0.457801 1.0000\n O O5 1.0 0.785027 0.21497300000000008 0.517743 1.0000\n O O6 1.0 0.643975 0.356025 0.250813 1.0000\n O O7 1.0 0.55419 0.44581000000000015 0.681344 1.0000\n O O8 1.0 0.2149730000000003 0.7850270000000004 0.017743 1.0000\n O O9 1.0 0.4458100000000003 0.5541900000000003 0.181344 1.0000\n O O10 1.0 0.3560250000000001 0.6439750000000003 0.750813 1.0000\n O O11 1.0 0.09558300000000002 0.904417 0.443273 1.0000\n O O12 1.0 0.109164 0.890836 0.957801 1.0000\n O O13 1.0 0.003819999999999993 0.99618 0.990864 1.0000\n O O14 1.0 0.21019000000000032 0.7898100000000003 0.462256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Ge4O14Rf\n_chemical_formula_sum \"Ta4 Ge4 O14 Rf1\"\n_cell_length_a 13.66819192\n_cell_length_b 13.66819192\n_cell_length_c 5.791745\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.60802685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.840529 0.159471 0.7296119999999999 1.0000\n Ta Ta2 1.0 0.9468209999999999 0.053179 0.267926 1.0000\n Ta Ta3 1.0 0.159471 0.840529 0.229612 1.0000\n Ta Ta4 1.0 0.0531789999999999 0.946821 0.767926 1.0000\n Ge Ge1 1.0 0.7287970000000001 0.2712030000000002 0.765004 1.0000\n Ge Ge2 1.0 0.566414 0.433586 0.329703 1.0000\n Ge Ge3 1.0 0.2712029999999999 0.728797 0.265004 1.0000\n Ge Ge4 1.0 0.4335859999999999 0.566414 0.829703 1.0000\n O O1 1.0 0.904417 0.095583 0.943273 1.0000\n O O2 1.0 0.99618 0.0038200000000000013 0.490864 1.0000\n O O3 1.0 0.78981 0.21019 0.962256 1.0000\n O O4 1.0 0.890836 0.10916400000000004 0.457801 1.0000\n O O5 1.0 0.785027 0.21497300000000008 0.517743 1.0000\n O O6 1.0 0.643975 0.356025 0.250813 1.0000\n O O7 1.0 0.55419 0.44581000000000015 0.681344 1.0000\n O O8 1.0 0.2149730000000003 0.7850270000000004 0.017743 1.0000\n O O9 1.0 0.4458100000000003 0.5541900000000003 0.181344 1.0000\n O O10 1.0 0.3560250000000001 0.6439750000000003 0.750813 1.0000\n O O11 1.0 0.09558300000000002 0.904417 0.443273 1.0000\n O O12 1.0 0.109164 0.890836 0.957801 1.0000\n O O13 1.0 0.003819999999999993 0.99618 0.990864 1.0000\n O O14 1.0 0.21019000000000032 0.7898100000000003 0.462256 1.0000\n Rf Rf1 1.0 0.624127832 0.375872168 0.37934555999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a73f084c-f876-41ee-9d3e-708f4de6442f", "mp_id": "mp-1112279", "action_prompt": "Insert a Mg atom in the line between atoms at indices 7 and 1, and the inserted atom must be 1.74 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2AgPdF6\n_chemical_formula_sum \"K2 Ag1 Pd1 F6\"\n_cell_length_a 6.19613065\n_cell_length_b 6.196130650000001\n_cell_length_c 6.19613065\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ag Ag1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7613110000000001 0.238689 0.23868900000000004 1.0000\n F F2 1.0 0.23868900000000012 0.23868899999999998 0.761311 1.0000\n F F3 1.0 0.23868899999999993 0.7613110000000001 0.761311 1.0000\n F F4 1.0 0.238689 0.7613109999999998 0.23868900000000004 1.0000\n F F5 1.0 0.7613110000000001 0.23868899999999998 0.761311 1.0000\n F F6 1.0 0.7613110000000002 0.7613109999999998 0.23868900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2AgPdF6Mg\n_chemical_formula_sum \"K2 Ag1 Pd1 F6 Mg1\"\n_cell_length_a 6.19613065\n_cell_length_b 6.196130650000001\n_cell_length_c 6.19613065\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ag Ag1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7613110000000001 0.238689 0.23868900000000004 1.0000\n F F2 1.0 0.23868900000000012 0.23868899999999998 0.761311 1.0000\n F F3 1.0 0.23868899999999993 0.7613110000000001 0.761311 1.0000\n F F4 1.0 0.238689 0.7613109999999998 0.23868900000000004 1.0000\n F F5 1.0 0.7613110000000001 0.23868899999999998 0.761311 1.0000\n F F6 1.0 0.7613110000000002 0.7613109999999998 0.23868900000000004 1.0000\n Mg Mg1 1.0 0.24504578200000002 0.4739542179999999 0.24504578200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb161c04-0dfd-45bf-806e-8f24449ed037", "mp_id": "mp-34009", "action_prompt": "Insert a Ge atom in the line between atoms at indices 9 and 11, and the inserted atom must be 1.08 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Sm4S8\n_chemical_formula_sum \"Ce2 Sm4 S8\"\n_cell_length_a 7.38715013\n_cell_length_b 7.38715013\n_cell_length_c 7.38715013\n_cell_angle_alpha 109.54757916999999\n_cell_angle_beta 109.54757916999999\n_cell_angle_gamma 109.31861126\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.25 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.0 0.0 0.0 1.0000\n Sm Sm1 1.0 0.49652299999999966 0.125 0.871523 1.0000\n Sm Sm2 1.0 0.8749999999999997 0.746523 0.371523 1.0000\n Sm Sm3 1.0 0.253477 0.625 0.128477 1.0000\n Sm Sm4 1.0 0.37499999999999994 0.503477 0.628477 1.0000\n S S1 1.0 0.9767429999999997 0.377066 0.250184 1.0000\n S S2 1.0 0.47655899999999995 0.376882 0.249816 1.0000\n S S3 1.0 0.273441 0.023257 0.400323 1.0000\n S S4 1.0 0.622934 0.873118 0.599677 1.0000\n S S5 1.0 0.127066 0.226743 0.750184 1.0000\n S S6 1.0 0.623118 0.8729339999999999 0.09967699999999999 1.0000\n S S7 1.0 0.773257 0.5234409999999999 0.9003229999999999 1.0000\n S S8 1.0 0.126882 0.726559 0.749816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Sm4S8Ge\n_chemical_formula_sum \"Ce2 Sm4 S8 Ge1\"\n_cell_length_a 7.38715013\n_cell_length_b 7.38715013\n_cell_length_c 7.38715013\n_cell_angle_alpha 109.54757916999999\n_cell_angle_beta 109.54757916999999\n_cell_angle_gamma 109.31861126\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.25 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.0 0.0 0.0 1.0000\n Sm Sm1 1.0 0.49652299999999966 0.125 0.871523 1.0000\n Sm Sm2 1.0 0.8749999999999997 0.746523 0.371523 1.0000\n Sm Sm3 1.0 0.253477 0.625 0.128477 1.0000\n Sm Sm4 1.0 0.37499999999999994 0.503477 0.628477 1.0000\n S S1 1.0 0.9767429999999997 0.377066 0.250184 1.0000\n S S2 1.0 0.47655899999999995 0.376882 0.249816 1.0000\n S S3 1.0 0.273441 0.023257 0.400323 1.0000\n S S4 1.0 0.622934 0.873118 0.599677 1.0000\n S S5 1.0 0.127066 0.226743 0.750184 1.0000\n S S6 1.0 0.623118 0.8729339999999999 0.09967699999999999 1.0000\n S S7 1.0 0.773257 0.5234409999999999 0.9003229999999999 1.0000\n S S8 1.0 0.126882 0.726559 0.749816 1.0000\n Ge Ge1 1.0 0.6229879119999999 0.873064088 0.453177 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90a5502b-245f-4241-936b-b1cf461df9ba", "mp_id": "mp-1341052", "action_prompt": "Insert a Cu atom in the line between atoms at indices 8 and 5, and the inserted atom must be 3.62 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4W4O10\n_chemical_formula_sum \"Ca4 W4 O10\"\n_cell_length_a 3.976709\n_cell_length_b 5.492253\n_cell_length_c 10.984542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.653023 0.346549 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.346977 0.653451 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.153023 0.153451 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.846977 0.846549 1.0000\n W W1 1.0 0.0 0.669147 0.09666600000000002 1.0000\n W W2 1.0 0.0 0.330853 0.9033340000000001 1.0000\n W W3 1.0 0.0 0.830853 0.596666 1.0000\n W W4 1.0 0.0 0.169147 0.403334 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.599191 0.779423 1.0000\n O O3 1.0 0.0 0.09919099999999999 0.720577 1.0000\n O O4 1.0 0.0 0.900809 0.279423 1.0000\n O O5 1.0 0.49999999999999994 0.7780039999999999 0.616597 1.0000\n O O6 1.0 0.49999999999999994 0.22199599999999997 0.383403 1.0000\n O O7 1.0 0.0 0.400809 0.22057700000000002 1.0000\n O O8 1.0 0.49999999999999994 0.721996 0.11659699999999999 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.49999999999999994 0.278004 0.8834030000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4W4O10Cu\n_chemical_formula_sum \"Ca4 W4 O10 Cu1\"\n_cell_length_a 3.976709\n_cell_length_b 5.492253\n_cell_length_c 10.984542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.653023 0.346549 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.346977 0.653451 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.153023 0.153451 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.846977 0.846549 1.0000\n W W1 1.0 0.0 0.669147 0.09666600000000002 1.0000\n W W2 1.0 0.0 0.330853 0.9033340000000001 1.0000\n W W3 1.0 0.0 0.830853 0.596666 1.0000\n W W4 1.0 0.0 0.169147 0.403334 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.599191 0.779423 1.0000\n O O3 1.0 0.0 0.09919099999999999 0.720577 1.0000\n O O4 1.0 0.0 0.900809 0.279423 1.0000\n O O5 1.0 0.49999999999999994 0.7780039999999999 0.616597 1.0000\n O O6 1.0 0.49999999999999994 0.22199599999999997 0.383403 1.0000\n O O7 1.0 0.0 0.400809 0.22057700000000002 1.0000\n O O8 1.0 0.49999999999999994 0.721996 0.11659699999999999 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.49999999999999994 0.278004 0.8834030000000002 1.0000\n Cu Cu1 1.0 0.0 0.118776227 0.324296906 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c3c7908-1187-4506-ad8c-0039533ad118", "mp_id": "mp-674329", "action_prompt": "Insert a Zr atom in the line between atoms at indices 4 and 12, and the inserted atom must be 5.55 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Cd2Te8\n_chemical_formula_sum \"La4 Cd2 Te8\"\n_cell_length_a 8.40221564\n_cell_length_b 8.40221564\n_cell_length_c 8.40221564\n_cell_angle_alpha 111.27333268\n_cell_angle_beta 111.27333268\n_cell_angle_gamma 105.92416972999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.375 0.9936779999999998 0.118678 1.0000\n La La2 1.0 0.7436779999999998 0.6249999999999997 0.618678 1.0000\n La La3 1.0 0.8749999999999998 0.25632199999999983 0.881322 1.0000\n La La4 1.0 0.006322000000000019 0.125 0.381322 1.0000\n Cd Cd1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.136996 0.511453 0.766156 1.0000\n Te Te2 1.0 0.004703000000000007 0.738547 0.125544 1.0000\n Te Te3 1.0 0.629159 0.863004 0.374456 1.0000\n Te Te4 1.0 0.261453 0.386996 0.266156 1.0000\n Te Te5 1.0 0.613004 0.879159 0.874456 1.0000\n Te Te6 1.0 0.48854700000000006 0.254703 0.625544 1.0000\n Te Te7 1.0 0.745297 0.370841 0.23384399999999997 1.0000\n Te Te8 1.0 0.12084099999999996 0.9952969999999999 0.733844 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Cd2Te8Zr\n_chemical_formula_sum \"La4 Cd2 Te8 Zr1\"\n_cell_length_a 8.40221564\n_cell_length_b 8.40221564\n_cell_length_c 8.40221564\n_cell_angle_alpha 111.27333268\n_cell_angle_beta 111.27333268\n_cell_angle_gamma 105.92416972999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.375 0.9936779999999998 0.118678 1.0000\n La La2 1.0 0.7436779999999998 0.6249999999999997 0.618678 1.0000\n La La3 1.0 0.8749999999999998 0.25632199999999983 0.881322 1.0000\n La La4 1.0 0.006322000000000019 0.125 0.381322 1.0000\n Cd Cd1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.136996 0.511453 0.766156 1.0000\n Te Te2 1.0 0.004703000000000007 0.738547 0.125544 1.0000\n Te Te3 1.0 0.629159 0.863004 0.374456 1.0000\n Te Te4 1.0 0.261453 0.386996 0.266156 1.0000\n Te Te5 1.0 0.613004 0.879159 0.874456 1.0000\n Te Te6 1.0 0.48854700000000006 0.254703 0.625544 1.0000\n Te Te7 1.0 0.745297 0.370841 0.23384399999999997 1.0000\n Te Te8 1.0 0.12084099999999996 0.9952969999999999 0.733844 1.0000\n Zr Zr1 1.0 0.6774413109999999 0.422785783 0.270307372 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dde6586c-aabb-4602-aa96-9cf442c45b07", "mp_id": "mp-771159", "action_prompt": "Insert a Y atom in the line between atoms at indices 19 and 4, and the inserted atom must be 2.17 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6W2O16\n_chemical_formula_sum \"Li4 V6 W2 O16\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6W2O16Y\n_chemical_formula_sum \"Li4 V6 W2 O16 Y1\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n Y Y1 1.0 0.440431415 0.080302505 0.3449320249999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a9ecc3a-bd38-4632-b44b-1394e985ad77", "mp_id": "mp-680301", "action_prompt": "Insert a Br atom in the line between atoms at indices 59 and 50, and the inserted atom must be 7.61 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural K24As8O32\n_chemical_formula_sum \"K24 As8 O32\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n", "output": "data_image0\n_chemical_formula_structural K24As8O32Br\n_chemical_formula_sum \"K24 As8 O32 Br1\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n Br Br1 1.0 0.30288292508 0.48773329604 0.6600245061999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "397eb847-debb-4e72-87b0-b47315dab578", "mp_id": "mp-766529", "action_prompt": "Insert a Si atom in the line between atoms at indices 7 and 6, and the inserted atom must be 3.59 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16\n_chemical_formula_sum \"Li4 Fe4 Si4 O16\"\n_cell_length_a 5.136106\n_cell_length_b 6.43709\n_cell_length_c 10.844521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.262578 0.486308 0.332654 1.0000\n Li Li2 1.0 0.7625779999999998 0.513692 0.667346 1.0000\n Li Li3 1.0 0.7625779999999998 0.9863079999999999 0.167346 1.0000\n Li Li4 1.0 0.262578 0.013692 0.832654 1.0000\n Fe Fe1 1.0 0.261924 0.776495 0.585493 1.0000\n Fe Fe2 1.0 0.261924 0.7235050000000001 0.085493 1.0000\n Fe Fe3 1.0 0.761924 0.223505 0.41450700000000007 1.0000\n Fe Fe4 1.0 0.761924 0.276495 0.914507 1.0000\n Si Si1 1.0 0.262873 0.517116 0.827196 1.0000\n Si Si2 1.0 0.262873 0.982884 0.327196 1.0000\n Si Si3 1.0 0.762873 0.017116 0.672804 1.0000\n Si Si4 1.0 0.762873 0.482884 0.172804 1.0000\n O O1 1.0 0.6260399999999999 0.69516 0.11555499999999999 1.0000\n O O2 1.0 0.197748 0.7251509999999999 0.912843 1.0000\n O O3 1.0 0.197748 0.774849 0.412843 1.0000\n O O4 1.0 0.6260399999999999 0.8048400000000001 0.615555 1.0000\n O O5 1.0 0.153612 0.95246 0.184978 1.0000\n O O6 1.0 0.082222 0.985414 0.672895 1.0000\n O O7 1.0 0.582222 0.014586 0.327105 1.0000\n O O8 1.0 0.6536119999999999 0.04754 0.815022 1.0000\n O O9 1.0 0.12604 0.19516 0.384445 1.0000\n O O10 1.0 0.697748 0.225151 0.587157 1.0000\n O O11 1.0 0.697748 0.274849 0.087157 1.0000\n O O12 1.0 0.12604 0.30484 0.884445 1.0000\n O O13 1.0 0.6536119999999999 0.45246 0.315022 1.0000\n O O14 1.0 0.582222 0.485414 0.8271050000000001 1.0000\n O O15 1.0 0.082222 0.514586 0.172895 1.0000\n O O16 1.0 0.153612 0.54754 0.684978 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16Si\n_chemical_formula_sum \"Li4 Fe4 Si5 O16\"\n_cell_length_a 5.136106\n_cell_length_b 6.43709\n_cell_length_c 10.844521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.262578 0.486308 0.332654 1.0000\n Li Li2 1.0 0.7625779999999998 0.513692 0.667346 1.0000\n Li Li3 1.0 0.7625779999999998 0.9863079999999999 0.167346 1.0000\n Li Li4 1.0 0.262578 0.013692 0.832654 1.0000\n Fe Fe1 1.0 0.261924 0.776495 0.585493 1.0000\n Fe Fe2 1.0 0.261924 0.7235050000000001 0.085493 1.0000\n Fe Fe3 1.0 0.761924 0.223505 0.41450700000000007 1.0000\n Fe Fe4 1.0 0.761924 0.276495 0.914507 1.0000\n Si Si1 1.0 0.262873 0.517116 0.827196 1.0000\n Si Si2 1.0 0.262873 0.982884 0.327196 1.0000\n Si Si3 1.0 0.762873 0.017116 0.672804 1.0000\n Si Si4 1.0 0.762873 0.482884 0.172804 1.0000\n O O1 1.0 0.6260399999999999 0.69516 0.11555499999999999 1.0000\n O O2 1.0 0.197748 0.7251509999999999 0.912843 1.0000\n O O3 1.0 0.197748 0.774849 0.412843 1.0000\n O O4 1.0 0.6260399999999999 0.8048400000000001 0.615555 1.0000\n O O5 1.0 0.153612 0.95246 0.184978 1.0000\n O O6 1.0 0.082222 0.985414 0.672895 1.0000\n O O7 1.0 0.582222 0.014586 0.327105 1.0000\n O O8 1.0 0.6536119999999999 0.04754 0.815022 1.0000\n O O9 1.0 0.12604 0.19516 0.384445 1.0000\n O O10 1.0 0.697748 0.225151 0.587157 1.0000\n O O11 1.0 0.697748 0.274849 0.087157 1.0000\n O O12 1.0 0.12604 0.30484 0.884445 1.0000\n O O13 1.0 0.6536119999999999 0.45246 0.315022 1.0000\n O O14 1.0 0.582222 0.485414 0.8271050000000001 1.0000\n O O15 1.0 0.082222 0.514586 0.172895 1.0000\n O O16 1.0 0.153612 0.54754 0.684978 1.0000\n Si Si5 1.0 0.761924 0.24146861 0.584007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90179be0-2603-4c20-9e59-028dfa9e74f5", "mp_id": "mp-772666", "action_prompt": "Insert a Fl atom in the line between atoms at indices 17 and 5, and the inserted atom must be 4.09 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4O14\n_chemical_formula_sum \"Li4 Cr4 O14\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4O14Fl\n_chemical_formula_sum \"Li4 Cr4 O14 Fl1\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n Fl Fl1 1.0 0.604476104 0.6686488839999999 0.23517122400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cf0d55d-c9d3-495f-94db-3cddb2de6b77", "mp_id": "mp-1106406", "action_prompt": "Insert a Y atom in the line between atoms at indices 3 and 13, and the inserted atom must be 1.15 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Sn2S10\n_chemical_formula_sum \"Ce4 Sn2 S10\"\n_cell_length_a 3.93351799\n_cell_length_b 7.87728947\n_cell_length_c 11.4720556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.54589414 0.17255747 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.45410586 0.82744253 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.95410586 0.67255747 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.04589414 0.32744253 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S3 1.0 0.0 0.83573805 0.19622839 1.0000\n S S4 1.0 0.0 0.16426195 0.80377161 1.0000\n S S5 1.0 0.0 0.66426195 0.69622839 1.0000\n S S6 1.0 0.0 0.33573805 0.30377161 1.0000\n S S7 1.0 0.49999999999999994 0.67620366 0.41440486 1.0000\n S S8 1.0 0.49999999999999994 0.32379633999999985 0.58559514 1.0000\n S S9 1.0 0.49999999999999994 0.82379634 0.9144048599999999 1.0000\n S S10 1.0 0.49999999999999994 0.17620366 0.08559514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Sn2S10Y\n_chemical_formula_sum \"Ce4 Sn2 S10 Y1\"\n_cell_length_a 3.93351799\n_cell_length_b 7.87728947\n_cell_length_c 11.4720556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.54589414 0.17255747 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.45410586 0.82744253 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.95410586 0.67255747 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.04589414 0.32744253 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S3 1.0 0.0 0.83573805 0.19622839 1.0000\n S S4 1.0 0.0 0.16426195 0.80377161 1.0000\n S S5 1.0 0.0 0.66426195 0.69622839 1.0000\n S S6 1.0 0.0 0.33573805 0.30377161 1.0000\n S S7 1.0 0.49999999999999994 0.67620366 0.41440486 1.0000\n S S8 1.0 0.49999999999999994 0.32379633999999985 0.58559514 1.0000\n S S9 1.0 0.49999999999999994 0.82379634 0.9144048599999999 1.0000\n S S10 1.0 0.49999999999999994 0.17620366 0.08559514 1.0000\n Y Y1 1.0 0.49999999999999994 0.13259962639999995 0.40798614432 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68e928fe-256e-448d-b302-d0740655ae2a", "mp_id": "mp-1213210", "action_prompt": "Insert a Cr atom in the line between atoms at indices 26 and 2, and the inserted atom must be 3.60 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4Au10F42\n_chemical_formula_sum \"Dy4 Au10 F42\"\n_cell_length_a 8.107794\n_cell_length_b 9.192033930000001\n_cell_length_c 12.15973612\n_cell_angle_alpha 89.14093032999999\n_cell_angle_beta 88.92043854\n_cell_angle_gamma 88.90685491999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.1718619999999999 0.317277 0.495875 1.0000\n Dy Dy2 1.0 0.828138 0.682723 0.504125 1.0000\n Dy Dy3 1.0 0.165584 0.18145699999999998 0.000651 1.0000\n Dy Dy4 1.0 0.834416 0.818543 0.999349 1.0000\n Au Au1 1.0 0.941174 0.014514999999999998 0.295636 1.0000\n Au Au2 1.0 0.058826 0.9854849999999999 0.704364 1.0000\n Au Au3 1.0 0.05830599999999999 0.508182 0.790709 1.0000\n Au Au4 1.0 0.941694 0.491818 0.209291 1.0000\n Au Au5 1.0 0.518377 0.24962399999999996 0.244996 1.0000\n Au Au6 1.0 0.481623 0.750376 0.755004 1.0000\n Au Au7 1.0 0.326109 0.7223979999999998 0.404614 1.0000\n Au Au8 1.0 0.673891 0.27760199999999996 0.595386 1.0000\n Au Au9 1.0 0.336638 0.7766099999999998 0.09344 1.0000\n Au Au10 1.0 0.663362 0.22339 0.9065599999999999 1.0000\n F F1 1.0 0.024443 0.13175999999999993 0.41646399999999995 1.0000\n F F2 1.0 0.975557 0.86824 0.583536 1.0000\n F F3 1.0 0.096491 0.7434019999999998 0.089094 1.0000\n F F4 1.0 0.9035089999999997 0.25659799999999994 0.910906 1.0000\n F F5 1.0 0.342893 0.228456 0.360037 1.0000\n F F6 1.0 0.657107 0.771544 0.639963 1.0000\n F F7 1.0 0.08137299999999996 0.11881899999999998 0.18790700000000002 1.0000\n F F8 1.0 0.918627 0.881181 0.812093 1.0000\n F F9 1.0 0.684773 0.24348699999999998 0.357933 1.0000\n F F10 1.0 0.315227 0.7565129999999998 0.642067 1.0000\n F F11 1.0 0.084895 0.735883 0.385642 1.0000\n F F12 1.0 0.915105 0.2641169999999999 0.614358 1.0000\n F F13 1.0 0.085464 0.386496 0.31238 1.0000\n F F14 1.0 0.914536 0.613504 0.68762 1.0000\n F F15 1.0 0.196911 0.39966099999999993 0.8966299999999999 1.0000\n F F16 1.0 0.8030889999999997 0.600339 0.10336999999999999 1.0000\n F F17 1.0 0.326719 0.514478 0.45441599999999993 1.0000\n F F18 1.0 0.6732809999999997 0.485522 0.545584 1.0000\n F F19 1.0 0.697722 0.2705349999999999 0.138014 1.0000\n F F20 1.0 0.302278 0.7294649999999998 0.861986 1.0000\n F F21 1.0 0.055757 0.38746 0.08913999999999998 1.0000\n F F22 1.0 0.944243 0.61254 0.91086 1.0000\n F F23 1.0 0.18528 0.4074219999999999 0.673735 1.0000\n F F24 1.0 0.81472 0.592578 0.326265 1.0000\n F F25 1.0 0.43291 0.2794669999999999 0.57557 1.0000\n F F26 1.0 0.56709 0.7205329999999998 0.42443 1.0000\n F F27 1.0 0.15758 0.10333699999999998 0.818605 1.0000\n F F28 1.0 0.84242 0.8966629999999999 0.18139499999999997 1.0000\n F F29 1.0 0.357306 0.587848 0.165747 1.0000\n F F30 1.0 0.642694 0.41215199999999996 0.834253 1.0000\n F F31 1.0 0.322492 0.9757969999999999 0.026679 1.0000\n F F32 1.0 0.677508 0.024202999999999995 0.973321 1.0000\n F F33 1.0 0.668551 0.080744 0.654126 1.0000\n F F34 1.0 0.331449 0.9192559999999999 0.345874 1.0000\n F F35 1.0 0.19765899999999995 0.092624 0.597124 1.0000\n F F36 1.0 0.802341 0.907376 0.40287599999999996 1.0000\n F F37 1.0 0.5768519999999999 0.802391 0.10068899999999999 1.0000\n F F38 1.0 0.42314799999999986 0.19760899999999992 0.899311 1.0000\n F F39 1.0 0.359091 0.253359 0.122468 1.0000\n F F40 1.0 0.640909 0.746641 0.877532 1.0000\n F F41 1.0 0.0 0.0 0.0 1.0000\n F F42 1.0 1.7116601393442478e-18 0.4999999999999998 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4Au10F42Cr\n_chemical_formula_sum \"Dy4 Au10 F42 Cr1\"\n_cell_length_a 8.107794\n_cell_length_b 9.192033930000001\n_cell_length_c 12.15973612\n_cell_angle_alpha 89.14093032999999\n_cell_angle_beta 88.92043854\n_cell_angle_gamma 88.90685491999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.1718619999999999 0.317277 0.495875 1.0000\n Dy Dy2 1.0 0.828138 0.682723 0.504125 1.0000\n Dy Dy3 1.0 0.165584 0.18145699999999998 0.000651 1.0000\n Dy Dy4 1.0 0.834416 0.818543 0.999349 1.0000\n Au Au1 1.0 0.941174 0.014514999999999998 0.295636 1.0000\n Au Au2 1.0 0.058826 0.9854849999999999 0.704364 1.0000\n Au Au3 1.0 0.05830599999999999 0.508182 0.790709 1.0000\n Au Au4 1.0 0.941694 0.491818 0.209291 1.0000\n Au Au5 1.0 0.518377 0.24962399999999996 0.244996 1.0000\n Au Au6 1.0 0.481623 0.750376 0.755004 1.0000\n Au Au7 1.0 0.326109 0.7223979999999998 0.404614 1.0000\n Au Au8 1.0 0.673891 0.27760199999999996 0.595386 1.0000\n Au Au9 1.0 0.336638 0.7766099999999998 0.09344 1.0000\n Au Au10 1.0 0.663362 0.22339 0.9065599999999999 1.0000\n F F1 1.0 0.024443 0.13175999999999993 0.41646399999999995 1.0000\n F F2 1.0 0.975557 0.86824 0.583536 1.0000\n F F3 1.0 0.096491 0.7434019999999998 0.089094 1.0000\n F F4 1.0 0.9035089999999997 0.25659799999999994 0.910906 1.0000\n F F5 1.0 0.342893 0.228456 0.360037 1.0000\n F F6 1.0 0.657107 0.771544 0.639963 1.0000\n F F7 1.0 0.08137299999999996 0.11881899999999998 0.18790700000000002 1.0000\n F F8 1.0 0.918627 0.881181 0.812093 1.0000\n F F9 1.0 0.684773 0.24348699999999998 0.357933 1.0000\n F F10 1.0 0.315227 0.7565129999999998 0.642067 1.0000\n F F11 1.0 0.084895 0.735883 0.385642 1.0000\n F F12 1.0 0.915105 0.2641169999999999 0.614358 1.0000\n F F13 1.0 0.085464 0.386496 0.31238 1.0000\n F F14 1.0 0.914536 0.613504 0.68762 1.0000\n F F15 1.0 0.196911 0.39966099999999993 0.8966299999999999 1.0000\n F F16 1.0 0.8030889999999997 0.600339 0.10336999999999999 1.0000\n F F17 1.0 0.326719 0.514478 0.45441599999999993 1.0000\n F F18 1.0 0.6732809999999997 0.485522 0.545584 1.0000\n F F19 1.0 0.697722 0.2705349999999999 0.138014 1.0000\n F F20 1.0 0.302278 0.7294649999999998 0.861986 1.0000\n F F21 1.0 0.055757 0.38746 0.08913999999999998 1.0000\n F F22 1.0 0.944243 0.61254 0.91086 1.0000\n F F23 1.0 0.18528 0.4074219999999999 0.673735 1.0000\n F F24 1.0 0.81472 0.592578 0.326265 1.0000\n F F25 1.0 0.43291 0.2794669999999999 0.57557 1.0000\n F F26 1.0 0.56709 0.7205329999999998 0.42443 1.0000\n F F27 1.0 0.15758 0.10333699999999998 0.818605 1.0000\n F F28 1.0 0.84242 0.8966629999999999 0.18139499999999997 1.0000\n F F29 1.0 0.357306 0.587848 0.165747 1.0000\n F F30 1.0 0.642694 0.41215199999999996 0.834253 1.0000\n F F31 1.0 0.322492 0.9757969999999999 0.026679 1.0000\n F F32 1.0 0.677508 0.024202999999999995 0.973321 1.0000\n F F33 1.0 0.668551 0.080744 0.654126 1.0000\n F F34 1.0 0.331449 0.9192559999999999 0.345874 1.0000\n F F35 1.0 0.19765899999999995 0.092624 0.597124 1.0000\n F F36 1.0 0.802341 0.907376 0.40287599999999996 1.0000\n F F37 1.0 0.5768519999999999 0.802391 0.10068899999999999 1.0000\n F F38 1.0 0.42314799999999986 0.19760899999999992 0.899311 1.0000\n F F39 1.0 0.359091 0.253359 0.122468 1.0000\n F F40 1.0 0.640909 0.746641 0.877532 1.0000\n F F41 1.0 0.0 0.0 0.0 1.0000\n F F42 1.0 1.7116601393442478e-18 0.4999999999999998 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.1527648 0.21426324 0.05052764000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf95ae3a-62bf-4326-8ec7-84fc88e888d2", "mp_id": "mp-30949", "action_prompt": "Insert a Hg atom in the line between atoms at indices 0 and 14, and the inserted atom must be 4.84 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr12Si4O4\n_chemical_formula_sum \"Sr12 Si4 O4\"\n_cell_length_a 7.15066135\n_cell_length_b 7.13016274\n_cell_length_c 10.10705953\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.21834294 0.7816221499999998 0.030594980000000004 1.0000\n Sr Sr2 1.0 0.7183429399999997 0.71837785 0.46940502000000006 1.0000\n Sr Sr3 1.0 0.28165706 0.28162215 0.96940502 1.0000\n Sr Sr4 1.0 0.78165706 0.21837785 0.53059498 1.0000\n Sr Sr5 1.0 0.21834294 0.7816221499999998 0.46940502000000006 1.0000\n Sr Sr6 1.0 0.7183429399999997 0.71837785 0.030594980000000004 1.0000\n Sr Sr7 1.0 0.28165706 0.28162215 0.53059498 1.0000\n Sr Sr8 1.0 0.78165706 0.21837785 0.96940502 1.0000\n Sr Sr9 1.0 0.5084531 0.05880105 0.25 1.0000\n Sr Sr10 1.0 0.008453099999999996 0.44119895 0.25 1.0000\n Sr Sr11 1.0 0.9915468999999997 0.55880105 0.75 1.0000\n Sr Sr12 1.0 0.49154689999999984 0.9411989499999999 0.75 1.0000\n Si Si1 1.0 0.9750449799999996 0.99470711 0.25 1.0000\n Si Si2 1.0 0.47504497999999984 0.50529289 0.25 1.0000\n Si Si3 1.0 0.52495502 0.49470711 0.75 1.0000\n Si Si4 1.0 0.02495501999999999 0.00529289 0.75 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.0 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr12Si4O4Hg\n_chemical_formula_sum \"Sr12 Si4 O4 Hg1\"\n_cell_length_a 7.15066135\n_cell_length_b 7.13016274\n_cell_length_c 10.10705953\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.21834294 0.7816221499999998 0.030594980000000004 1.0000\n Sr Sr2 1.0 0.7183429399999997 0.71837785 0.46940502000000006 1.0000\n Sr Sr3 1.0 0.28165706 0.28162215 0.96940502 1.0000\n Sr Sr4 1.0 0.78165706 0.21837785 0.53059498 1.0000\n Sr Sr5 1.0 0.21834294 0.7816221499999998 0.46940502000000006 1.0000\n Sr Sr6 1.0 0.7183429399999997 0.71837785 0.030594980000000004 1.0000\n Sr Sr7 1.0 0.28165706 0.28162215 0.53059498 1.0000\n Sr Sr8 1.0 0.78165706 0.21837785 0.96940502 1.0000\n Sr Sr9 1.0 0.5084531 0.05880105 0.25 1.0000\n Sr Sr10 1.0 0.008453099999999996 0.44119895 0.25 1.0000\n Sr Sr11 1.0 0.9915468999999997 0.55880105 0.75 1.0000\n Sr Sr12 1.0 0.49154689999999984 0.9411989499999999 0.75 1.0000\n Si Si1 1.0 0.9750449799999996 0.99470711 0.25 1.0000\n Si Si2 1.0 0.47504497999999984 0.50529289 0.25 1.0000\n Si Si3 1.0 0.52495502 0.49470711 0.75 1.0000\n Si Si4 1.0 0.02495501999999999 0.00529289 0.75 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.0 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.40721598128 0.6048824853599999 0.47374847232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "407534ca-91e5-44cf-9ddb-8c2ec6748bb3", "mp_id": "mp-1210185", "action_prompt": "Insert a Ds atom in the line between atoms at indices 14 and 9, and the inserted atom must be 3.65 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Y2Ir3O12\n_chemical_formula_sum \"Na4 Y2 Ir3 O12\"\n_cell_length_a 9.48034113\n_cell_length_b 9.48034113\n_cell_length_c 3.208925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.6985560000000002 0.0 0.4999999999999999 1.0000\n Na Na3 1.0 0.0 0.698556 0.4999999999999999 1.0000\n Na Na4 1.0 0.30144400000000005 0.301444 0.4999999999999999 1.0000\n Y Y1 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Y Y2 1.0 0.6666669999999999 0.3333329999999998 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.330198 0.0 0.0 1.0000\n Ir Ir2 1.0 0.0 0.330198 0.0 1.0000\n Ir Ir3 1.0 0.669802 0.669802 0.0 1.0000\n O O1 1.0 0.19687800000000003 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.196878 0.4999999999999999 1.0000\n O O3 1.0 0.803122 0.803122 0.4999999999999999 1.0000\n O O4 1.0 0.45645300000000005 0.0 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.45645299999999983 0.4999999999999999 1.0000\n O O6 1.0 0.5435469999999999 0.5435469999999999 0.4999999999999999 1.0000\n O O7 1.0 0.242997 0.459902 0.0 1.0000\n O O8 1.0 0.5400980000000001 0.7830949999999997 0.0 1.0000\n O O9 1.0 0.45990200000000003 0.242997 0.0 1.0000\n O O10 1.0 0.216905 0.7570029999999996 0.0 1.0000\n O O11 1.0 0.7830950000000004 0.540098 0.0 1.0000\n O O12 1.0 0.757003 0.2169049999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Y2Ir3O12Ds\n_chemical_formula_sum \"Na4 Y2 Ir3 O12 Ds1\"\n_cell_length_a 9.48034113\n_cell_length_b 9.48034113\n_cell_length_c 3.208925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.6985560000000002 0.0 0.4999999999999999 1.0000\n Na Na3 1.0 0.0 0.698556 0.4999999999999999 1.0000\n Na Na4 1.0 0.30144400000000005 0.301444 0.4999999999999999 1.0000\n Y Y1 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Y Y2 1.0 0.6666669999999999 0.3333329999999998 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.330198 0.0 0.0 1.0000\n Ir Ir2 1.0 0.0 0.330198 0.0 1.0000\n Ir Ir3 1.0 0.669802 0.669802 0.0 1.0000\n O O1 1.0 0.19687800000000003 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.196878 0.4999999999999999 1.0000\n O O3 1.0 0.803122 0.803122 0.4999999999999999 1.0000\n O O4 1.0 0.45645300000000005 0.0 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.45645299999999983 0.4999999999999999 1.0000\n O O6 1.0 0.5435469999999999 0.5435469999999999 0.4999999999999999 1.0000\n O O7 1.0 0.242997 0.459902 0.0 1.0000\n O O8 1.0 0.5400980000000001 0.7830949999999997 0.0 1.0000\n O O9 1.0 0.45990200000000003 0.242997 0.0 1.0000\n O O10 1.0 0.216905 0.7570029999999996 0.0 1.0000\n O O11 1.0 0.7830950000000004 0.540098 0.0 1.0000\n O O12 1.0 0.757003 0.2169049999999999 0.0 1.0000\n Ds Ds1 1.0 0.263438448 0.10436102399999994 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4df74a4d-927c-4165-a4a2-9677215f11ae", "mp_id": "mp-1210964", "action_prompt": "Insert a Bh atom in the line between atoms at indices 13 and 33, and the inserted atom must be 0.89 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12Cr4S24\n_chemical_formula_sum \"Lu12 Cr4 S24\"\n_cell_length_a 3.68271924\n_cell_length_b 13.08619279\n_cell_length_c 15.65805516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.5481249 0.27816260000000015 1.0000\n Lu Lu2 1.0 0.0 0.4518751 0.7218374000000003 1.0000\n Lu Lu3 1.0 0.49999999999999994 0.9518751 0.7781626 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.0481249 0.2218374 1.0000\n Lu Lu5 1.0 0.0 0.75834961 0.09988060000000004 1.0000\n Lu Lu6 1.0 0.0 0.24165039000000002 0.9001194000000003 1.0000\n Lu Lu7 1.0 0.49999999999999994 0.74165039 0.5998806 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.25834961 0.4001194000000001 1.0000\n Lu Lu9 1.0 0.0 0.31754398 0.14720163000000008 1.0000\n Lu Lu10 1.0 0.0 0.68245602 0.8527983700000004 1.0000\n Lu Lu11 1.0 0.49999999999999994 0.18245602 0.64720163 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.8175439800000001 0.35279837 1.0000\n Cr Cr1 1.0 0.0 0.0 0.5 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.5 1.0000\n S S1 1.0 0.0 0.11904857000000002 0.11023500000000004 1.0000\n S S2 1.0 0.0 0.8809514300000002 0.8897650000000004 1.0000\n S S3 1.0 0.49999999999999994 0.38095143000000004 0.610235 1.0000\n S S4 1.0 0.49999999999999994 0.6190485700000002 0.38976500000000014 1.0000\n S S5 1.0 0.0 0.18852031 0.28980341 1.0000\n S S6 1.0 0.0 0.8114796900000002 0.7101965900000003 1.0000\n S S7 1.0 0.49999999999999994 0.31147969000000003 0.7898034100000003 1.0000\n S S8 1.0 0.49999999999999994 0.6885203100000002 0.21019659000000007 1.0000\n S S9 1.0 0.0 0.18281903 0.5198300800000003 1.0000\n S S10 1.0 0.0 0.8171809700000001 0.48016992000000014 1.0000\n S S11 1.0 0.49999999999999994 0.31718097 0.01983008 1.0000\n S S12 1.0 0.49999999999999994 0.68281903 0.9801699200000004 1.0000\n S S13 1.0 0.0 0.51911112 0.09976331000000004 1.0000\n S S14 1.0 0.0 0.48088888000000013 0.9002366900000003 1.0000\n S S15 1.0 0.49999999999999994 0.98088888 0.59976331 1.0000\n S S16 1.0 0.49999999999999994 0.01911112 0.40023669 1.0000\n S S17 1.0 0.0 0.10513019000000003 0.75298322 1.0000\n S S18 1.0 0.0 0.8948698100000002 0.24701678000000007 1.0000\n S S19 1.0 0.49999999999999994 0.39486981000000004 0.25298322 1.0000\n S S20 1.0 0.49999999999999994 0.60513019 0.7470167800000004 1.0000\n S S21 1.0 0.0 0.41574618 0.42414055000000017 1.0000\n S S22 1.0 0.0 0.58425382 0.5758594500000003 1.0000\n S S23 1.0 0.49999999999999994 0.08425382000000002 0.92414055 1.0000\n S S24 1.0 0.49999999999999994 0.91574618 0.07585945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12Cr4S24Bh\n_chemical_formula_sum \"Lu12 Cr4 S24 Bh1\"\n_cell_length_a 3.68271924\n_cell_length_b 13.08619279\n_cell_length_c 15.65805516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.5481249 0.27816260000000015 1.0000\n Lu Lu2 1.0 0.0 0.4518751 0.7218374000000003 1.0000\n Lu Lu3 1.0 0.49999999999999994 0.9518751 0.7781626 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.0481249 0.2218374 1.0000\n Lu Lu5 1.0 0.0 0.75834961 0.09988060000000004 1.0000\n Lu Lu6 1.0 0.0 0.24165039000000002 0.9001194000000003 1.0000\n Lu Lu7 1.0 0.49999999999999994 0.74165039 0.5998806 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.25834961 0.4001194000000001 1.0000\n Lu Lu9 1.0 0.0 0.31754398 0.14720163000000008 1.0000\n Lu Lu10 1.0 0.0 0.68245602 0.8527983700000004 1.0000\n Lu Lu11 1.0 0.49999999999999994 0.18245602 0.64720163 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.8175439800000001 0.35279837 1.0000\n Cr Cr1 1.0 0.0 0.0 0.5 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.5 1.0000\n S S1 1.0 0.0 0.11904857000000002 0.11023500000000004 1.0000\n S S2 1.0 0.0 0.8809514300000002 0.8897650000000004 1.0000\n S S3 1.0 0.49999999999999994 0.38095143000000004 0.610235 1.0000\n S S4 1.0 0.49999999999999994 0.6190485700000002 0.38976500000000014 1.0000\n S S5 1.0 0.0 0.18852031 0.28980341 1.0000\n S S6 1.0 0.0 0.8114796900000002 0.7101965900000003 1.0000\n S S7 1.0 0.49999999999999994 0.31147969000000003 0.7898034100000003 1.0000\n S S8 1.0 0.49999999999999994 0.6885203100000002 0.21019659000000007 1.0000\n S S9 1.0 0.0 0.18281903 0.5198300800000003 1.0000\n S S10 1.0 0.0 0.8171809700000001 0.48016992000000014 1.0000\n S S11 1.0 0.49999999999999994 0.31718097 0.01983008 1.0000\n S S12 1.0 0.49999999999999994 0.68281903 0.9801699200000004 1.0000\n S S13 1.0 0.0 0.51911112 0.09976331000000004 1.0000\n S S14 1.0 0.0 0.48088888000000013 0.9002366900000003 1.0000\n S S15 1.0 0.49999999999999994 0.98088888 0.59976331 1.0000\n S S16 1.0 0.49999999999999994 0.01911112 0.40023669 1.0000\n S S17 1.0 0.0 0.10513019000000003 0.75298322 1.0000\n S S18 1.0 0.0 0.8948698100000002 0.24701678000000007 1.0000\n S S19 1.0 0.49999999999999994 0.39486981000000004 0.25298322 1.0000\n S S20 1.0 0.49999999999999994 0.60513019 0.7470167800000004 1.0000\n S S21 1.0 0.0 0.41574618 0.42414055000000017 1.0000\n S S22 1.0 0.0 0.58425382 0.5758594500000003 1.0000\n S S23 1.0 0.49999999999999994 0.08425382000000002 0.92414055 1.0000\n S S24 1.0 0.49999999999999994 0.91574618 0.07585945 1.0000\n Bh Bh1 1.0 0.43399999999999994 0.55212281492 0.03260621496000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f45717b7-bd70-409a-ab00-2717745fb1b9", "mp_id": "mp-771123", "action_prompt": "Insert a Sb atom in the line between atoms at indices 2 and 0, and the inserted atom must be 3.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Fe6O18\n_chemical_formula_sum \"Sc6 Fe6 O18\"\n_cell_length_a 5.84717964\n_cell_length_b 5.84717964\n_cell_length_c 11.581486\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999588000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.33333299999999993 0.666667 0.234888 1.0000\n Sc Sc2 1.0 0.0 0.0 0.276909 1.0000\n Sc Sc3 1.0 0.0 0.0 0.7769089999999998 1.0000\n Sc Sc4 1.0 0.33333299999999993 0.666667 0.734888 1.0000\n Sc Sc5 1.0 0.666667 0.333333 0.734888 1.0000\n Sc Sc6 1.0 0.666667 0.333333 0.234888 1.0000\n Fe Fe1 1.0 0.9999999999999999 0.6661199999999999 0.502719 1.0000\n Fe Fe2 1.0 0.0 0.33388 0.002719 1.0000\n Fe Fe3 1.0 0.33388 0.33388 0.502719 1.0000\n Fe Fe4 1.0 0.6661199999999999 0.6661199999999999 0.002719 1.0000\n Fe Fe5 1.0 0.33388 0.0 0.002719 1.0000\n Fe Fe6 1.0 0.66612 0.0 0.502719 1.0000\n O O1 1.0 0.0 0.698671 0.67307 1.0000\n O O2 1.0 0.0 0.6325 0.336107 1.0000\n O O3 1.0 0.0 0.3675 0.8361069999999999 1.0000\n O O4 1.0 0.0 0.301329 0.17307 1.0000\n O O5 1.0 0.33333299999999993 0.666667 0.030294 1.0000\n O O6 1.0 0.0 0.0 0.471852 1.0000\n O O7 1.0 0.0 0.0 0.971852 1.0000\n O O8 1.0 0.33333299999999993 0.666667 0.530294 1.0000\n O O9 1.0 0.301329 0.301329 0.67307 1.0000\n O O10 1.0 0.3675 0.3675 0.336107 1.0000\n O O11 1.0 0.301329 0.0 0.17307 1.0000\n O O12 1.0 0.6325 0.6325 0.8361069999999999 1.0000\n O O13 1.0 0.6986709999999999 0.698671 0.17307 1.0000\n O O14 1.0 0.3675 0.0 0.8361069999999999 1.0000\n O O15 1.0 0.666667 0.333333 0.530294 1.0000\n O O16 1.0 0.666667 0.333333 0.030294 1.0000\n O O17 1.0 0.6325 0.0 0.336107 1.0000\n O O18 1.0 0.6986709999999999 0.0 0.67307 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Fe6O18Sb\n_chemical_formula_sum \"Sc6 Fe6 O18 Sb1\"\n_cell_length_a 5.84717964\n_cell_length_b 5.84717964\n_cell_length_c 11.581486\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999588000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.33333299999999993 0.666667 0.234888 1.0000\n Sc Sc2 1.0 0.0 0.0 0.276909 1.0000\n Sc Sc3 1.0 0.0 0.0 0.7769089999999998 1.0000\n Sc Sc4 1.0 0.33333299999999993 0.666667 0.734888 1.0000\n Sc Sc5 1.0 0.666667 0.333333 0.734888 1.0000\n Sc Sc6 1.0 0.666667 0.333333 0.234888 1.0000\n Fe Fe1 1.0 0.9999999999999999 0.6661199999999999 0.502719 1.0000\n Fe Fe2 1.0 0.0 0.33388 0.002719 1.0000\n Fe Fe3 1.0 0.33388 0.33388 0.502719 1.0000\n Fe Fe4 1.0 0.6661199999999999 0.6661199999999999 0.002719 1.0000\n Fe Fe5 1.0 0.33388 0.0 0.002719 1.0000\n Fe Fe6 1.0 0.66612 0.0 0.502719 1.0000\n O O1 1.0 0.0 0.698671 0.67307 1.0000\n O O2 1.0 0.0 0.6325 0.336107 1.0000\n O O3 1.0 0.0 0.3675 0.8361069999999999 1.0000\n O O4 1.0 0.0 0.301329 0.17307 1.0000\n O O5 1.0 0.33333299999999993 0.666667 0.030294 1.0000\n O O6 1.0 0.0 0.0 0.471852 1.0000\n O O7 1.0 0.0 0.0 0.971852 1.0000\n O O8 1.0 0.33333299999999993 0.666667 0.530294 1.0000\n O O9 1.0 0.301329 0.301329 0.67307 1.0000\n O O10 1.0 0.3675 0.3675 0.336107 1.0000\n O O11 1.0 0.301329 0.0 0.17307 1.0000\n O O12 1.0 0.6325 0.6325 0.8361069999999999 1.0000\n O O13 1.0 0.6986709999999999 0.698671 0.17307 1.0000\n O O14 1.0 0.3675 0.0 0.8361069999999999 1.0000\n O O15 1.0 0.666667 0.333333 0.530294 1.0000\n O O16 1.0 0.666667 0.333333 0.030294 1.0000\n O O17 1.0 0.6325 0.0 0.336107 1.0000\n O O18 1.0 0.6986709999999999 0.0 0.67307 1.0000\n Sb Sb1 1.0 0.18466648199999997 0.369333518 0.47662936599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31b4e922-b52e-4594-9b3e-972cb9785314", "mp_id": "mp-1079648", "action_prompt": "Insert a Mg atom in the line between atoms at indices 2 and 9, and the inserted atom must be 0.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Ge4Rh4\n_chemical_formula_sum \"U2 Ge4 Rh4\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Ge4Rh4Mg\n_chemical_formula_sum \"U2 Ge4 Rh4 Mg1\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n Mg Mg1 1.0 0.14949999999999997 0.0 0.46092727799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc06d742-1e2a-4997-8191-6c6950e6294e", "mp_id": "mp-1213759", "action_prompt": "Insert a Mo atom in the line between atoms at indices 30 and 25, and the inserted atom must be 1.75 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs12Ir4Br24O4\n_chemical_formula_sum \"Cs12 Ir4 Br24 O4\"\n_cell_length_a 7.637021\n_cell_length_b 13.413389\n_cell_length_c 15.952445\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.887359 0.5388449999999997 1.0000\n Cs Cs2 1.0 0.75 0.112641 0.4611549999999998 1.0000\n Cs Cs3 1.0 0.75 0.6126409999999999 0.038845 1.0000\n Cs Cs4 1.0 0.25 0.387359 0.961155 1.0000\n Cs Cs5 1.0 0.25 0.559561 0.6433629999999997 1.0000\n Cs Cs6 1.0 0.75 0.44043899999999997 0.356637 1.0000\n Cs Cs7 1.0 0.75 0.940439 0.143363 1.0000\n Cs Cs8 1.0 0.25 0.059561 0.856637 1.0000\n Cs Cs9 1.0 0.25 0.665766 0.273817 1.0000\n Cs Cs10 1.0 0.75 0.334234 0.726183 1.0000\n Cs Cs11 1.0 0.75 0.834234 0.773817 1.0000\n Cs Cs12 1.0 0.25 0.165766 0.226183 1.0000\n Ir Ir1 1.0 0.25 0.724452 0.90496 1.0000\n Ir Ir2 1.0 0.75 0.275548 0.09504 1.0000\n Ir Ir3 1.0 0.75 0.775548 0.4049599999999998 1.0000\n Ir Ir4 1.0 0.25 0.22445199999999998 0.5950399999999997 1.0000\n Br Br1 1.0 0.01960300000000001 0.607188 0.849302 1.0000\n Br Br2 1.0 0.980397 0.392812 0.15069799999999992 1.0000\n Br Br3 1.0 0.980397 0.892812 0.349302 1.0000\n Br Br4 1.0 0.519603 0.392812 0.15069799999999992 1.0000\n Br Br5 1.0 0.01960300000000001 0.107188 0.650698 1.0000\n Br Br6 1.0 0.480397 0.607188 0.849302 1.0000\n Br Br7 1.0 0.480397 0.107188 0.650698 1.0000\n Br Br8 1.0 0.519603 0.892812 0.349302 1.0000\n Br Br9 1.0 0.25 0.6371649999999999 0.044252 1.0000\n Br Br10 1.0 0.75 0.362835 0.955748 1.0000\n Br Br11 1.0 0.75 0.862835 0.5442519999999996 1.0000\n Br Br12 1.0 0.25 0.137165 0.455748 1.0000\n Br Br13 1.0 0.02099500000000001 0.841365 0.960726 1.0000\n Br Br14 1.0 0.979005 0.158635 0.039274 1.0000\n Br Br15 1.0 0.979005 0.658635 0.460726 1.0000\n Br Br16 1.0 0.520995 0.158635 0.039274 1.0000\n Br Br17 1.0 0.02099500000000001 0.341365 0.5392739999999997 1.0000\n Br Br18 1.0 0.479005 0.841365 0.960726 1.0000\n Br Br19 1.0 0.479005 0.341365 0.5392739999999997 1.0000\n Br Br20 1.0 0.520995 0.658635 0.460726 1.0000\n Br Br21 1.0 0.25 0.812102 0.763521 1.0000\n Br Br22 1.0 0.75 0.18789799999999998 0.236479 1.0000\n Br Br23 1.0 0.75 0.6878979999999999 0.263521 1.0000\n Br Br24 1.0 0.25 0.312102 0.736479 1.0000\n O O1 1.0 0.25 0.9394 0.160557 1.0000\n O O2 1.0 0.75 0.0606 0.8394429999999997 1.0000\n O O3 1.0 0.75 0.5606 0.660557 1.0000\n O O4 1.0 0.25 0.4394 0.339443 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs12Ir4Br24O4Mo\n_chemical_formula_sum \"Cs12 Ir4 Br24 O4 Mo1\"\n_cell_length_a 7.637021\n_cell_length_b 13.413389\n_cell_length_c 15.952445\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.887359 0.5388449999999997 1.0000\n Cs Cs2 1.0 0.75 0.112641 0.4611549999999998 1.0000\n Cs Cs3 1.0 0.75 0.6126409999999999 0.038845 1.0000\n Cs Cs4 1.0 0.25 0.387359 0.961155 1.0000\n Cs Cs5 1.0 0.25 0.559561 0.6433629999999997 1.0000\n Cs Cs6 1.0 0.75 0.44043899999999997 0.356637 1.0000\n Cs Cs7 1.0 0.75 0.940439 0.143363 1.0000\n Cs Cs8 1.0 0.25 0.059561 0.856637 1.0000\n Cs Cs9 1.0 0.25 0.665766 0.273817 1.0000\n Cs Cs10 1.0 0.75 0.334234 0.726183 1.0000\n Cs Cs11 1.0 0.75 0.834234 0.773817 1.0000\n Cs Cs12 1.0 0.25 0.165766 0.226183 1.0000\n Ir Ir1 1.0 0.25 0.724452 0.90496 1.0000\n Ir Ir2 1.0 0.75 0.275548 0.09504 1.0000\n Ir Ir3 1.0 0.75 0.775548 0.4049599999999998 1.0000\n Ir Ir4 1.0 0.25 0.22445199999999998 0.5950399999999997 1.0000\n Br Br1 1.0 0.01960300000000001 0.607188 0.849302 1.0000\n Br Br2 1.0 0.980397 0.392812 0.15069799999999992 1.0000\n Br Br3 1.0 0.980397 0.892812 0.349302 1.0000\n Br Br4 1.0 0.519603 0.392812 0.15069799999999992 1.0000\n Br Br5 1.0 0.01960300000000001 0.107188 0.650698 1.0000\n Br Br6 1.0 0.480397 0.607188 0.849302 1.0000\n Br Br7 1.0 0.480397 0.107188 0.650698 1.0000\n Br Br8 1.0 0.519603 0.892812 0.349302 1.0000\n Br Br9 1.0 0.25 0.6371649999999999 0.044252 1.0000\n Br Br10 1.0 0.75 0.362835 0.955748 1.0000\n Br Br11 1.0 0.75 0.862835 0.5442519999999996 1.0000\n Br Br12 1.0 0.25 0.137165 0.455748 1.0000\n Br Br13 1.0 0.02099500000000001 0.841365 0.960726 1.0000\n Br Br14 1.0 0.979005 0.158635 0.039274 1.0000\n Br Br15 1.0 0.979005 0.658635 0.460726 1.0000\n Br Br16 1.0 0.520995 0.158635 0.039274 1.0000\n Br Br17 1.0 0.02099500000000001 0.341365 0.5392739999999997 1.0000\n Br Br18 1.0 0.479005 0.841365 0.960726 1.0000\n Br Br19 1.0 0.479005 0.341365 0.5392739999999997 1.0000\n Br Br20 1.0 0.520995 0.658635 0.460726 1.0000\n Br Br21 1.0 0.25 0.812102 0.763521 1.0000\n Br Br22 1.0 0.75 0.18789799999999998 0.236479 1.0000\n Br Br23 1.0 0.75 0.6878979999999999 0.263521 1.0000\n Br Br24 1.0 0.25 0.312102 0.736479 1.0000\n O O1 1.0 0.25 0.9394 0.160557 1.0000\n O O2 1.0 0.75 0.0606 0.8394429999999997 1.0000\n O O3 1.0 0.75 0.5606 0.660557 1.0000\n O O4 1.0 0.25 0.4394 0.339443 1.0000\n Mo Mo1 1.0 0.93457803 0.6012498000000001 0.556760268 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d95c0c7-2b26-4bc8-b79f-5cf99ee4588e", "mp_id": "mp-780696", "action_prompt": "Insert a Pt atom in the line between atoms at indices 2 and 31, and the inserted atom must be 1.06 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mn2As4H12O20\n_chemical_formula_sum \"Ca2 Mn2 As4 H12 O20\"\n_cell_length_a 7.051194\n_cell_length_b 7.74502953\n_cell_length_c 8.57751548\n_cell_angle_alpha 84.59965532\n_cell_angle_beta 82.10451642\n_cell_angle_gamma 81.56884082\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8718080000000001 0.10151700000000002 0.8297529999999996 1.0000\n Ca Ca2 1.0 0.128192 0.8984830000000003 0.17024699999999998 1.0000\n Mn Mn1 1.0 0.661787 0.849535 0.578076 1.0000\n Mn Mn2 1.0 0.338213 0.150465 0.421924 1.0000\n As As1 1.0 0.364165 0.13697700000000002 0.8151669999999999 1.0000\n As As2 1.0 0.16512299999999996 0.771314 0.572337 1.0000\n As As3 1.0 0.834877 0.228686 0.427663 1.0000\n As As4 1.0 0.635835 0.863023 0.184833 1.0000\n H H1 1.0 0.577926 0.76704 0.955179 1.0000\n H H2 1.0 0.750301 0.460186 0.91829 1.0000\n H H3 1.0 0.12437300000000001 0.608684 0.9478329999999999 1.0000\n H H4 1.0 0.501692 0.5765360000000003 0.726453 1.0000\n H H5 1.0 0.715191 0.4890050000000001 0.662256 1.0000\n H H6 1.0 0.2347249999999999 0.47234300000000007 0.678975 1.0000\n H H7 1.0 0.765275 0.527657 0.321025 1.0000\n H H8 1.0 0.284809 0.5109949999999996 0.337744 1.0000\n H H9 1.0 0.4983079999999999 0.423464 0.273547 1.0000\n H H10 1.0 0.875627 0.39131600000000005 0.052167 1.0000\n H H11 1.0 0.249699 0.539814 0.08171 1.0000\n H H12 1.0 0.422074 0.23296 0.044821 1.0000\n O O1 1.0 0.860639 0.37359200000000004 0.9434439999999996 1.0000\n O O2 1.0 0.418716 0.29333700000000007 0.938338 1.0000\n O O3 1.0 0.576723 0.9954440000000004 0.7930449999999997 1.0000\n O O4 1.0 0.17764700000000003 0.038278000000000006 0.913846 1.0000\n O O5 1.0 0.9444580000000001 0.873631 0.6487009999999996 1.0000\n O O6 1.0 0.638719 0.595689 0.712002 1.0000\n O O7 1.0 0.230692 0.595539 0.713413 1.0000\n O O8 1.0 0.839088 0.305342 0.6062729999999998 1.0000\n O O9 1.0 0.302516 0.26390600000000003 0.650928 1.0000\n O O10 1.0 0.3407670000000001 0.903466 0.5705049999999997 1.0000\n O O11 1.0 0.659233 0.096534 0.42949499999999996 1.0000\n O O12 1.0 0.6974839999999998 0.736094 0.349072 1.0000\n O O13 1.0 0.16091199999999992 0.694658 0.3937269999999999 1.0000\n O O14 1.0 0.769308 0.40446100000000007 0.286587 1.0000\n O O15 1.0 0.361281 0.404311 0.287998 1.0000\n O O16 1.0 0.055542 0.126369 0.351299 1.0000\n O O17 1.0 0.8223530000000001 0.9617220000000001 0.086154 1.0000\n O O18 1.0 0.423277 0.004555999999999998 0.206955 1.0000\n O O19 1.0 0.5812840000000001 0.706663 0.061661999999999995 1.0000\n O O20 1.0 0.13936099999999996 0.626408 0.05655599999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mn2As4H12O20Pt\n_chemical_formula_sum \"Ca2 Mn2 As4 H12 O20 Pt1\"\n_cell_length_a 7.051194\n_cell_length_b 7.74502953\n_cell_length_c 8.57751548\n_cell_angle_alpha 84.59965532\n_cell_angle_beta 82.10451642\n_cell_angle_gamma 81.56884082\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8718080000000001 0.10151700000000002 0.8297529999999996 1.0000\n Ca Ca2 1.0 0.128192 0.8984830000000003 0.17024699999999998 1.0000\n Mn Mn1 1.0 0.661787 0.849535 0.578076 1.0000\n Mn Mn2 1.0 0.338213 0.150465 0.421924 1.0000\n As As1 1.0 0.364165 0.13697700000000002 0.8151669999999999 1.0000\n As As2 1.0 0.16512299999999996 0.771314 0.572337 1.0000\n As As3 1.0 0.834877 0.228686 0.427663 1.0000\n As As4 1.0 0.635835 0.863023 0.184833 1.0000\n H H1 1.0 0.577926 0.76704 0.955179 1.0000\n H H2 1.0 0.750301 0.460186 0.91829 1.0000\n H H3 1.0 0.12437300000000001 0.608684 0.9478329999999999 1.0000\n H H4 1.0 0.501692 0.5765360000000003 0.726453 1.0000\n H H5 1.0 0.715191 0.4890050000000001 0.662256 1.0000\n H H6 1.0 0.2347249999999999 0.47234300000000007 0.678975 1.0000\n H H7 1.0 0.765275 0.527657 0.321025 1.0000\n H H8 1.0 0.284809 0.5109949999999996 0.337744 1.0000\n H H9 1.0 0.4983079999999999 0.423464 0.273547 1.0000\n H H10 1.0 0.875627 0.39131600000000005 0.052167 1.0000\n H H11 1.0 0.249699 0.539814 0.08171 1.0000\n H H12 1.0 0.422074 0.23296 0.044821 1.0000\n O O1 1.0 0.860639 0.37359200000000004 0.9434439999999996 1.0000\n O O2 1.0 0.418716 0.29333700000000007 0.938338 1.0000\n O O3 1.0 0.576723 0.9954440000000004 0.7930449999999997 1.0000\n O O4 1.0 0.17764700000000003 0.038278000000000006 0.913846 1.0000\n O O5 1.0 0.9444580000000001 0.873631 0.6487009999999996 1.0000\n O O6 1.0 0.638719 0.595689 0.712002 1.0000\n O O7 1.0 0.230692 0.595539 0.713413 1.0000\n O O8 1.0 0.839088 0.305342 0.6062729999999998 1.0000\n O O9 1.0 0.302516 0.26390600000000003 0.650928 1.0000\n O O10 1.0 0.3407670000000001 0.903466 0.5705049999999997 1.0000\n O O11 1.0 0.659233 0.096534 0.42949499999999996 1.0000\n O O12 1.0 0.6974839999999998 0.736094 0.349072 1.0000\n O O13 1.0 0.16091199999999992 0.694658 0.3937269999999999 1.0000\n O O14 1.0 0.769308 0.40446100000000007 0.286587 1.0000\n O O15 1.0 0.361281 0.404311 0.287998 1.0000\n O O16 1.0 0.055542 0.126369 0.351299 1.0000\n O O17 1.0 0.8223530000000001 0.9617220000000001 0.086154 1.0000\n O O18 1.0 0.423277 0.004555999999999998 0.206955 1.0000\n O O19 1.0 0.5812840000000001 0.706663 0.061661999999999995 1.0000\n O O20 1.0 0.13936099999999996 0.626408 0.05655599999999998 1.0000\n Pt Pt1 1.0 0.6790643479999999 0.7946295560000001 0.46723806400000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb52f9e2-9bfa-47f6-8a60-2725370f6bca", "mp_id": "mp-630927", "action_prompt": "Insert a Rh atom in the line between atoms at indices 9 and 2, and the inserted atom must be 1.56 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4SeBr6\n_chemical_formula_sum \"Pb4 Se1 Br6\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4SeBr6Rh\n_chemical_formula_sum \"Pb4 Se1 Br6 Rh1\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n Rh Rh1 1.0 0.5906736879999999 0.590673688 0.45993773600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d83bba65-4b85-4ffe-80ee-941bf9cdaa5a", "mp_id": "mp-1028424", "action_prompt": "Insert a Mg atom in the line between atoms at indices 5 and 10, and the inserted atom must be 6.43 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14Co\n_chemical_formula_sum \"Cs1 Mg14 Co1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14CoMg\n_chemical_formula_sum \"Cs1 Mg15 Co1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n Mg Mg15 1.0 0.40063240079 0.6919837212100001 0.7180699841200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24f783b5-90db-47b5-a211-2b8b1810ba2c", "mp_id": "mp-1517031", "action_prompt": "Insert a Cr atom in the line between atoms at indices 39 and 24, and the inserted atom must be 5.22 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Ca4Gd4Nb4O24\n_chemical_formula_sum \"Ba4 Ca4 Gd4 Nb4 O24\"\n_cell_length_a 8.40905738\n_cell_length_b 8.39257789\n_cell_length_c 8.44034433\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ba Ba4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.74754958 0.74404837 0.7495253099999999 1.0000\n Gd Gd2 1.0 0.25245041999999995 0.25595163 0.7495253099999999 1.0000\n Gd Gd3 1.0 0.25245041999999995 0.74404837 0.25047469 1.0000\n Gd Gd4 1.0 0.74754958 0.25595163 0.25047469 1.0000\n Nb Nb1 1.0 0.24859933 0.25675174 0.25177725 1.0000\n Nb Nb2 1.0 0.75140067 0.74324826 0.25177725 1.0000\n Nb Nb3 1.0 0.75140067 0.25675174 0.74822275 1.0000\n Nb Nb4 1.0 0.24859933 0.74324826 0.74822275 1.0000\n O O1 1.0 0.01371151 0.22489081 0.27844536 1.0000\n O O2 1.0 0.9862884899999999 0.77510919 0.27844536 1.0000\n O O3 1.0 0.9862884899999999 0.22489081 0.72155464 1.0000\n O O4 1.0 0.01371151 0.77510919 0.72155464 1.0000\n O O5 1.0 0.27229278 0.01722677 0.21957366 1.0000\n O O6 1.0 0.27229278 0.98277323 0.78042634 1.0000\n O O7 1.0 0.72770722 0.98277323 0.21957366 1.0000\n O O8 1.0 0.72770722 0.01722677 0.78042634 1.0000\n O O9 1.0 0.2071907 0.29695148 0.015351379999999998 1.0000\n O O10 1.0 0.7928092999999997 0.29695148 0.98464862 1.0000\n O O11 1.0 0.2071907 0.70304852 0.98464862 1.0000\n O O12 1.0 0.7928092999999997 0.70304852 0.015351379999999998 1.0000\n O O13 1.0 0.48126825999999995 0.30287784 0.20197111 1.0000\n O O14 1.0 0.51873174 0.69712216 0.20197111 1.0000\n O O15 1.0 0.51873174 0.30287784 0.7980288899999998 1.0000\n O O16 1.0 0.48126825999999995 0.69712216 0.7980288899999998 1.0000\n O O17 1.0 0.20783512 0.4848498500000001 0.31025864999999986 1.0000\n O O18 1.0 0.20783512 0.5151501499999998 0.6897413499999998 1.0000\n O O19 1.0 0.79216488 0.5151501499999998 0.31025864999999986 1.0000\n O O20 1.0 0.79216488 0.4848498500000001 0.6897413499999998 1.0000\n O O21 1.0 0.30404369 0.21052088 0.48287505 1.0000\n O O22 1.0 0.6959563099999999 0.21052088 0.51712495 1.0000\n O O23 1.0 0.30404369 0.78947912 0.51712495 1.0000\n O O24 1.0 0.6959563099999999 0.78947912 0.48287505 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca4Gd4Nb4O24Cr\n_chemical_formula_sum \"Ba4 Ca4 Gd4 Nb4 O24 Cr1\"\n_cell_length_a 8.40905738\n_cell_length_b 8.39257789\n_cell_length_c 8.44034433\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ba Ba4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.74754958 0.74404837 0.7495253099999999 1.0000\n Gd Gd2 1.0 0.25245041999999995 0.25595163 0.7495253099999999 1.0000\n Gd Gd3 1.0 0.25245041999999995 0.74404837 0.25047469 1.0000\n Gd Gd4 1.0 0.74754958 0.25595163 0.25047469 1.0000\n Nb Nb1 1.0 0.24859933 0.25675174 0.25177725 1.0000\n Nb Nb2 1.0 0.75140067 0.74324826 0.25177725 1.0000\n Nb Nb3 1.0 0.75140067 0.25675174 0.74822275 1.0000\n Nb Nb4 1.0 0.24859933 0.74324826 0.74822275 1.0000\n O O1 1.0 0.01371151 0.22489081 0.27844536 1.0000\n O O2 1.0 0.9862884899999999 0.77510919 0.27844536 1.0000\n O O3 1.0 0.9862884899999999 0.22489081 0.72155464 1.0000\n O O4 1.0 0.01371151 0.77510919 0.72155464 1.0000\n O O5 1.0 0.27229278 0.01722677 0.21957366 1.0000\n O O6 1.0 0.27229278 0.98277323 0.78042634 1.0000\n O O7 1.0 0.72770722 0.98277323 0.21957366 1.0000\n O O8 1.0 0.72770722 0.01722677 0.78042634 1.0000\n O O9 1.0 0.2071907 0.29695148 0.015351379999999998 1.0000\n O O10 1.0 0.7928092999999997 0.29695148 0.98464862 1.0000\n O O11 1.0 0.2071907 0.70304852 0.98464862 1.0000\n O O12 1.0 0.7928092999999997 0.70304852 0.015351379999999998 1.0000\n O O13 1.0 0.48126825999999995 0.30287784 0.20197111 1.0000\n O O14 1.0 0.51873174 0.69712216 0.20197111 1.0000\n O O15 1.0 0.51873174 0.30287784 0.7980288899999998 1.0000\n O O16 1.0 0.48126825999999995 0.69712216 0.7980288899999998 1.0000\n O O17 1.0 0.20783512 0.4848498500000001 0.31025864999999986 1.0000\n O O18 1.0 0.20783512 0.5151501499999998 0.6897413499999998 1.0000\n O O19 1.0 0.79216488 0.5151501499999998 0.31025864999999986 1.0000\n O O20 1.0 0.79216488 0.4848498500000001 0.6897413499999998 1.0000\n O O21 1.0 0.30404369 0.21052088 0.48287505 1.0000\n O O22 1.0 0.6959563099999999 0.21052088 0.51712495 1.0000\n O O23 1.0 0.30404369 0.78947912 0.51712495 1.0000\n O O24 1.0 0.6959563099999999 0.78947912 0.48287505 1.0000\n Cr Cr1 1.0 0.3337809929899999 0.42451613876 0.13644001053000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfe04106-ddcf-4722-aef4-0f860aded60b", "mp_id": "mp-1233325", "action_prompt": "Insert a Hg atom in the line between atoms at indices 7 and 17, and the inserted atom must be 0.60 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaEr4Zr4O14\n_chemical_formula_sum \"Ca1 Er4 Zr4 O14\"\n_cell_length_a 3.57022946\n_cell_length_b 15.22401611\n_cell_length_c 13.07659326\n_cell_angle_alpha 30.80166136999999\n_cell_angle_beta 56.715480969999994\n_cell_angle_gamma 61.87566904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.19779099999999988 0.5 0.648156 1.0000\n Er Er1 1.0 0.949644 0.20805100000000004 0.06936599999999998 1.0000\n Er Er2 1.0 0.976237 0.0 0.512329 1.0000\n Er Er3 1.0 0.949644 0.791949 0.4854669999999999 1.0000\n Er Er4 1.0 0.11305700000000062 0.49999999999999983 0.4423789999999999 1.0000\n Zr Zr1 1.0 0.019723000000000178 0.0 0.9894189999999999 1.0000\n Zr Zr2 1.0 0.0309730000000002 0.49999999999999994 0.985762 1.0000\n Zr Zr3 1.0 0.009656999999999976 0.227498 0.517369 1.0000\n Zr Zr4 1.0 0.009656999999999603 0.7725020000000001 0.972365 1.0000\n O O1 1.0 0.268231 0.0 0.115228 1.0000\n O O2 1.0 0.20364300000000016 0.24209799999999995 0.15727299999999997 1.0000\n O O3 1.0 0.2368549999999998 1.3230262250007925e-16 0.6316319999999997 1.0000\n O O4 1.0 0.336532 0.49999999999999994 0.082159 1.0000\n O O5 1.0 0.22960900000000015 0.22929300000000005 0.6554779999999999 1.0000\n O O6 1.0 0.2296090000000003 0.7707069999999998 0.114065 1.0000\n O O7 1.0 0.7038709999999999 0.258476 0.38977 1.0000\n O O8 1.0 0.7706029999999997 6.615131125003963e-17 0.8644889999999998 1.0000\n O O9 1.0 0.8244650000000003 0.49999999999999994 0.337274 1.0000\n O O10 1.0 0.7409859999999994 0.31177899999999986 0.815815 1.0000\n O O11 1.0 0.7409859999999999 0.688221 0.439373 1.0000\n O O12 1.0 0.20364300000000016 0.7579020000000001 0.6414679999999999 1.0000\n O O13 1.0 0.8185710000000006 0.49999999999999983 0.841225 1.0000\n O O14 1.0 0.7038710000000001 0.7415240000000002 0.9067219999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaEr4Zr4O14Hg\n_chemical_formula_sum \"Ca1 Er4 Zr4 O14 Hg1\"\n_cell_length_a 3.57022946\n_cell_length_b 15.22401611\n_cell_length_c 13.07659326\n_cell_angle_alpha 30.80166136999999\n_cell_angle_beta 56.715480969999994\n_cell_angle_gamma 61.87566904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.19779099999999988 0.5 0.648156 1.0000\n Er Er1 1.0 0.949644 0.20805100000000004 0.06936599999999998 1.0000\n Er Er2 1.0 0.976237 0.0 0.512329 1.0000\n Er Er3 1.0 0.949644 0.791949 0.4854669999999999 1.0000\n Er Er4 1.0 0.11305700000000062 0.49999999999999983 0.4423789999999999 1.0000\n Zr Zr1 1.0 0.019723000000000178 0.0 0.9894189999999999 1.0000\n Zr Zr2 1.0 0.0309730000000002 0.49999999999999994 0.985762 1.0000\n Zr Zr3 1.0 0.009656999999999976 0.227498 0.517369 1.0000\n Zr Zr4 1.0 0.009656999999999603 0.7725020000000001 0.972365 1.0000\n O O1 1.0 0.268231 0.0 0.115228 1.0000\n O O2 1.0 0.20364300000000016 0.24209799999999995 0.15727299999999997 1.0000\n O O3 1.0 0.2368549999999998 1.3230262250007925e-16 0.6316319999999997 1.0000\n O O4 1.0 0.336532 0.49999999999999994 0.082159 1.0000\n O O5 1.0 0.22960900000000015 0.22929300000000005 0.6554779999999999 1.0000\n O O6 1.0 0.2296090000000003 0.7707069999999998 0.114065 1.0000\n O O7 1.0 0.7038709999999999 0.258476 0.38977 1.0000\n O O8 1.0 0.7706029999999997 6.615131125003963e-17 0.8644889999999998 1.0000\n O O9 1.0 0.8244650000000003 0.49999999999999994 0.337274 1.0000\n O O10 1.0 0.7409859999999994 0.31177899999999986 0.815815 1.0000\n O O11 1.0 0.7409859999999999 0.688221 0.439373 1.0000\n O O12 1.0 0.20364300000000016 0.7579020000000001 0.6414679999999999 1.0000\n O O13 1.0 0.8185710000000006 0.49999999999999983 0.841225 1.0000\n O O14 1.0 0.7038710000000001 0.7415240000000002 0.9067219999999998 1.0000\n Hg Hg1 1.0 0.12373011999999997 0.26564828 0.4921556999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9aa32ba2-aefa-4946-ac50-9aebfd989e5b", "mp_id": "mp-1026556", "action_prompt": "Insert a Np atom in the line between atoms at indices 6 and 11, and the inserted atom must be 2.18 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrC\n_chemical_formula_sum \"Mg14 Cr1 C1\"\n_cell_length_a 6.30597991\n_cell_length_b 6.44472008\n_cell_length_c 9.68284988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.73051301000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17765589 0.33882744 0.625 1.0000\n Mg Mg2 1.0 0.17123528000000007 0.8356171400000001 0.625 1.0000\n Mg Mg3 1.0 0.7389061700000003 0.37947975 0.125 1.0000\n Mg Mg4 1.0 0.65997631 0.33482291 0.625 1.0000\n Mg Mg5 1.0 0.7389061700000003 0.8594254100000002 0.125 1.0000\n Mg Mg6 1.0 0.65997631 0.8251524 0.625 1.0000\n Mg Mg7 1.0 0.31788149 0.14341539 0.33703806 1.0000\n Mg Mg8 1.0 0.31788149 0.14341539 0.9129619400000001 1.0000\n Mg Mg9 1.0 0.31788149 0.6744671 0.33703806 1.0000\n Mg Mg10 1.0 0.31788149 0.6744671 0.9129619400000001 1.0000\n Mg Mg11 1.0 0.8344652 0.1672331 0.37688562 1.0000\n Mg Mg12 1.0 0.8344652 0.1672331 0.87311438 1.0000\n Mg Mg13 1.0 0.83750515 0.66875308 0.3670604 1.0000\n Mg Mg14 1.0 0.83750515 0.66875308 0.8829396000000002 1.0000\n Cr Cr1 1.0 0.17318717 0.33659309 0.125 1.0000\n C C1 1.0 0.06469007000000002 0.7823445300000001 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrCNp\n_chemical_formula_sum \"Mg14 Cr1 C1 Np1\"\n_cell_length_a 6.30597991\n_cell_length_b 6.44472008\n_cell_length_c 9.68284988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.73051301000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17765589 0.33882744 0.625 1.0000\n Mg Mg2 1.0 0.17123528000000007 0.8356171400000001 0.625 1.0000\n Mg Mg3 1.0 0.7389061700000003 0.37947975 0.125 1.0000\n Mg Mg4 1.0 0.65997631 0.33482291 0.625 1.0000\n Mg Mg5 1.0 0.7389061700000003 0.8594254100000002 0.125 1.0000\n Mg Mg6 1.0 0.65997631 0.8251524 0.625 1.0000\n Mg Mg7 1.0 0.31788149 0.14341539 0.33703806 1.0000\n Mg Mg8 1.0 0.31788149 0.14341539 0.9129619400000001 1.0000\n Mg Mg9 1.0 0.31788149 0.6744671 0.33703806 1.0000\n Mg Mg10 1.0 0.31788149 0.6744671 0.9129619400000001 1.0000\n Mg Mg11 1.0 0.8344652 0.1672331 0.37688562 1.0000\n Mg Mg12 1.0 0.8344652 0.1672331 0.87311438 1.0000\n Mg Mg13 1.0 0.83750515 0.66875308 0.3670604 1.0000\n Mg Mg14 1.0 0.83750515 0.66875308 0.8829396000000002 1.0000\n Cr Cr1 1.0 0.17318717 0.33659309 0.125 1.0000\n C C1 1.0 0.06469007000000002 0.7823445300000001 0.125 1.0000\n Np Np1 1.0 0.50281845818 0.15194213018 0.5289533825599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67469bc0-f563-4484-87a2-c2c24bc7904f", "mp_id": "mp-5996", "action_prompt": "Insert a Tm atom in the line between atoms at indices 24 and 30, and the inserted atom must be 5.37 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti8Si8O36\n_chemical_formula_sum \"Na8 Ti8 Si8 O36\"\n_cell_length_a 5.287007\n_cell_length_b 8.797689\n_cell_length_c 14.734708\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.640595 0.936687 0.654343 1.0000\n Na Na2 1.0 0.640595 0.063313 0.8456570000000001 1.0000\n Na Na3 1.0 0.8594050000000001 0.436687 0.345657 1.0000\n Na Na4 1.0 0.8594050000000001 0.563313 0.1543430000000001 1.0000\n Na Na5 1.0 0.359405 0.063313 0.345657 1.0000\n Na Na6 1.0 0.359405 0.936687 0.1543430000000001 1.0000\n Na Na7 1.0 0.140595 0.563313 0.654343 1.0000\n Na Na8 1.0 0.140595 0.436687 0.8456570000000001 1.0000\n Ti Ti1 1.0 0.13019200000000003 0.150354 0.668913 1.0000\n Ti Ti2 1.0 0.13019200000000003 0.849646 0.831087 1.0000\n Ti Ti3 1.0 0.369808 0.6503539999999999 0.3310870000000001 1.0000\n Ti Ti4 1.0 0.369808 0.34964599999999996 0.168913 1.0000\n Ti Ti5 1.0 0.869808 0.849646 0.3310870000000001 1.0000\n Ti Ti6 1.0 0.869808 0.150354 0.168913 1.0000\n Ti Ti7 1.0 0.630192 0.34964599999999996 0.668913 1.0000\n Ti Ti8 1.0 0.630192 0.6503539999999999 0.831087 1.0000\n Si Si1 1.0 0.199803 0.8419749999999999 0.526518 1.0000\n Si Si2 1.0 0.199803 0.158025 0.9734820000000003 1.0000\n Si Si3 1.0 0.300197 0.341975 0.4734820000000002 1.0000\n Si Si4 1.0 0.300197 0.658025 0.026518 1.0000\n Si Si5 1.0 0.800197 0.158025 0.4734820000000002 1.0000\n Si Si6 1.0 0.800197 0.8419749999999999 0.026518 1.0000\n Si Si7 1.0 0.699803 0.658025 0.526518 1.0000\n Si Si8 1.0 0.699803 0.341975 0.9734820000000003 1.0000\n O O1 1.0 0.008075 0.0 0.7500000000000003 1.0000\n O O2 1.0 0.49192500000000006 0.4999999999999999 0.25 1.0000\n O O3 1.0 0.991925 0.0 0.25 1.0000\n O O4 1.0 0.508075 0.4999999999999999 0.7500000000000003 1.0000\n O O5 1.0 0.4405230000000001 0.18328499999999995 0.722008 1.0000\n O O6 1.0 0.4405230000000001 0.8167149999999999 0.777992 1.0000\n O O7 1.0 0.059477 0.683285 0.277992 1.0000\n O O8 1.0 0.059477 0.316715 0.222008 1.0000\n O O9 1.0 0.559477 0.8167149999999999 0.277992 1.0000\n O O10 1.0 0.559477 0.18328499999999995 0.222008 1.0000\n O O11 1.0 0.9405230000000002 0.316715 0.722008 1.0000\n O O12 1.0 0.9405230000000002 0.683285 0.777992 1.0000\n O O13 1.0 0.43559300000000006 0.735008 0.5668920000000002 1.0000\n O O14 1.0 0.43559300000000006 0.264992 0.9331080000000004 1.0000\n O O15 1.0 0.7594050000000002 0.9938099999999999 0.426074 1.0000\n O O16 1.0 0.064407 0.235008 0.43310800000000016 1.0000\n O O17 1.0 0.564407 0.264992 0.43310800000000016 1.0000\n O O18 1.0 0.564407 0.735008 0.066892 1.0000\n O O19 1.0 0.9355930000000001 0.764992 0.5668920000000002 1.0000\n O O20 1.0 0.9355930000000001 0.235008 0.9331080000000004 1.0000\n O O21 1.0 0.24059500000000003 0.006189999999999999 0.573926 1.0000\n O O22 1.0 0.24059500000000003 0.9938099999999999 0.926074 1.0000\n O O23 1.0 0.259405 0.50619 0.426074 1.0000\n O O24 1.0 0.259405 0.49380999999999997 0.073926 1.0000\n O O25 1.0 0.701055 0.33480599999999994 0.08392200000000001 1.0000\n O O26 1.0 0.701055 0.665194 0.41607800000000017 1.0000\n O O27 1.0 0.7989450000000002 0.834806 0.916078 1.0000\n O O28 1.0 0.7989450000000002 0.16519399999999998 0.5839220000000002 1.0000\n O O29 1.0 0.29894500000000007 0.665194 0.916078 1.0000\n O O30 1.0 0.29894500000000007 0.33480599999999994 0.5839220000000002 1.0000\n O O31 1.0 0.201055 0.16519399999999998 0.08392200000000001 1.0000\n O O32 1.0 0.201055 0.834806 0.41607800000000017 1.0000\n O O33 1.0 0.740595 0.50619 0.926074 1.0000\n O O34 1.0 0.740595 0.49380999999999997 0.573926 1.0000\n O O35 1.0 0.7594050000000002 0.006189999999999999 0.073926 1.0000\n O O36 1.0 0.064407 0.764992 0.066892 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti8Si8O36Tm\n_chemical_formula_sum \"Na8 Ti8 Si8 O36 Tm1\"\n_cell_length_a 5.287007\n_cell_length_b 8.797689\n_cell_length_c 14.734708\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.640595 0.936687 0.654343 1.0000\n Na Na2 1.0 0.640595 0.063313 0.8456570000000001 1.0000\n Na Na3 1.0 0.8594050000000001 0.436687 0.345657 1.0000\n Na Na4 1.0 0.8594050000000001 0.563313 0.1543430000000001 1.0000\n Na Na5 1.0 0.359405 0.063313 0.345657 1.0000\n Na Na6 1.0 0.359405 0.936687 0.1543430000000001 1.0000\n Na Na7 1.0 0.140595 0.563313 0.654343 1.0000\n Na Na8 1.0 0.140595 0.436687 0.8456570000000001 1.0000\n Ti Ti1 1.0 0.13019200000000003 0.150354 0.668913 1.0000\n Ti Ti2 1.0 0.13019200000000003 0.849646 0.831087 1.0000\n Ti Ti3 1.0 0.369808 0.6503539999999999 0.3310870000000001 1.0000\n Ti Ti4 1.0 0.369808 0.34964599999999996 0.168913 1.0000\n Ti Ti5 1.0 0.869808 0.849646 0.3310870000000001 1.0000\n Ti Ti6 1.0 0.869808 0.150354 0.168913 1.0000\n Ti Ti7 1.0 0.630192 0.34964599999999996 0.668913 1.0000\n Ti Ti8 1.0 0.630192 0.6503539999999999 0.831087 1.0000\n Si Si1 1.0 0.199803 0.8419749999999999 0.526518 1.0000\n Si Si2 1.0 0.199803 0.158025 0.9734820000000003 1.0000\n Si Si3 1.0 0.300197 0.341975 0.4734820000000002 1.0000\n Si Si4 1.0 0.300197 0.658025 0.026518 1.0000\n Si Si5 1.0 0.800197 0.158025 0.4734820000000002 1.0000\n Si Si6 1.0 0.800197 0.8419749999999999 0.026518 1.0000\n Si Si7 1.0 0.699803 0.658025 0.526518 1.0000\n Si Si8 1.0 0.699803 0.341975 0.9734820000000003 1.0000\n O O1 1.0 0.008075 0.0 0.7500000000000003 1.0000\n O O2 1.0 0.49192500000000006 0.4999999999999999 0.25 1.0000\n O O3 1.0 0.991925 0.0 0.25 1.0000\n O O4 1.0 0.508075 0.4999999999999999 0.7500000000000003 1.0000\n O O5 1.0 0.4405230000000001 0.18328499999999995 0.722008 1.0000\n O O6 1.0 0.4405230000000001 0.8167149999999999 0.777992 1.0000\n O O7 1.0 0.059477 0.683285 0.277992 1.0000\n O O8 1.0 0.059477 0.316715 0.222008 1.0000\n O O9 1.0 0.559477 0.8167149999999999 0.277992 1.0000\n O O10 1.0 0.559477 0.18328499999999995 0.222008 1.0000\n O O11 1.0 0.9405230000000002 0.316715 0.722008 1.0000\n O O12 1.0 0.9405230000000002 0.683285 0.777992 1.0000\n O O13 1.0 0.43559300000000006 0.735008 0.5668920000000002 1.0000\n O O14 1.0 0.43559300000000006 0.264992 0.9331080000000004 1.0000\n O O15 1.0 0.7594050000000002 0.9938099999999999 0.426074 1.0000\n O O16 1.0 0.064407 0.235008 0.43310800000000016 1.0000\n O O17 1.0 0.564407 0.264992 0.43310800000000016 1.0000\n O O18 1.0 0.564407 0.735008 0.066892 1.0000\n O O19 1.0 0.9355930000000001 0.764992 0.5668920000000002 1.0000\n O O20 1.0 0.9355930000000001 0.235008 0.9331080000000004 1.0000\n O O21 1.0 0.24059500000000003 0.006189999999999999 0.573926 1.0000\n O O22 1.0 0.24059500000000003 0.9938099999999999 0.926074 1.0000\n O O23 1.0 0.259405 0.50619 0.426074 1.0000\n O O24 1.0 0.259405 0.49380999999999997 0.073926 1.0000\n O O25 1.0 0.701055 0.33480599999999994 0.08392200000000001 1.0000\n O O26 1.0 0.701055 0.665194 0.41607800000000017 1.0000\n O O27 1.0 0.7989450000000002 0.834806 0.916078 1.0000\n O O28 1.0 0.7989450000000002 0.16519399999999998 0.5839220000000002 1.0000\n O O29 1.0 0.29894500000000007 0.665194 0.916078 1.0000\n O O30 1.0 0.29894500000000007 0.33480599999999994 0.5839220000000002 1.0000\n O O31 1.0 0.201055 0.16519399999999998 0.08392200000000001 1.0000\n O O32 1.0 0.201055 0.834806 0.41607800000000017 1.0000\n O O33 1.0 0.740595 0.50619 0.926074 1.0000\n O O34 1.0 0.740595 0.49380999999999997 0.573926 1.0000\n O O35 1.0 0.7594050000000002 0.006189999999999999 0.073926 1.0000\n O O36 1.0 0.064407 0.764992 0.066892 1.0000\n Tm Tm1 1.0 0.038093768 0.39903844 0.4743473280000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0fef2023-7a83-4f91-a5f9-ef80bf2bf902", "mp_id": "mp-1182991", "action_prompt": "Insert a Nd atom in the line between atoms at indices 16 and 10, and the inserted atom must be 1.68 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Te2O12\n_chemical_formula_sum \"Ag4 Te2 O12\"\n_cell_length_a 9.03229954\n_cell_length_b 6.12470557\n_cell_length_c 10.04159777\n_cell_angle_alpha 62.18340281999999\n_cell_angle_beta 37.26355637999998\n_cell_angle_gamma 80.47591117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.8542750000000001 0.5988500000000002 0.8019019999999998 1.0000\n Ag Ag2 1.0 0.7443310000000001 0.8132980000000004 0.6000209999999999 1.0000\n Ag Ag3 1.0 0.4481830000000001 0.5030920000000003 0.39522399999999996 1.0000\n Ag Ag4 1.0 0.652631 0.408353 0.50394 1.0000\n Te Te1 1.0 0.234812 0.260569 0.268895 1.0000\n Te Te2 1.0 0.978098 0.018120000000000004 0.018253999999999996 1.0000\n O O1 1.0 0.597355 0.26032800000000006 0.997647 1.0000\n O O2 1.0 0.14342799999999997 0.0006659999999999986 0.260903 1.0000\n O O3 1.0 0.25413200000000014 0.10303900000000012 0.6560789999999999 1.0000\n O O4 1.0 0.984083 0.6562970000000001 0.105929 1.0000\n O O5 1.0 0.360766 0.531682 0.238892 1.0000\n O O6 1.0 0.8661460000000001 0.228723 0.5334 1.0000\n O O7 1.0 0.007911000000000069 0.38486100000000006 0.8902519999999999 1.0000\n O O8 1.0 0.7175629999999998 0.8803890000000002 0.384868 1.0000\n O O9 1.0 0.138897 0.959235 0.546581 1.0000\n O O10 1.0 0.3627259999999999 0.5385170000000002 0.96051 1.0000\n O O11 1.0 0.7071689999999999 0.89146 0.10873099999999998 1.0000\n O O12 1.0 0.29411099999999996 0.10935000000000003 0.8797 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Te2O12Nd\n_chemical_formula_sum \"Ag4 Te2 O12 Nd1\"\n_cell_length_a 9.03229954\n_cell_length_b 6.12470557\n_cell_length_c 10.04159777\n_cell_angle_alpha 62.18340281999999\n_cell_angle_beta 37.26355637999998\n_cell_angle_gamma 80.47591117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.8542750000000001 0.5988500000000002 0.8019019999999998 1.0000\n Ag Ag2 1.0 0.7443310000000001 0.8132980000000004 0.6000209999999999 1.0000\n Ag Ag3 1.0 0.4481830000000001 0.5030920000000003 0.39522399999999996 1.0000\n Ag Ag4 1.0 0.652631 0.408353 0.50394 1.0000\n Te Te1 1.0 0.234812 0.260569 0.268895 1.0000\n Te Te2 1.0 0.978098 0.018120000000000004 0.018253999999999996 1.0000\n O O1 1.0 0.597355 0.26032800000000006 0.997647 1.0000\n O O2 1.0 0.14342799999999997 0.0006659999999999986 0.260903 1.0000\n O O3 1.0 0.25413200000000014 0.10303900000000012 0.6560789999999999 1.0000\n O O4 1.0 0.984083 0.6562970000000001 0.105929 1.0000\n O O5 1.0 0.360766 0.531682 0.238892 1.0000\n O O6 1.0 0.8661460000000001 0.228723 0.5334 1.0000\n O O7 1.0 0.007911000000000069 0.38486100000000006 0.8902519999999999 1.0000\n O O8 1.0 0.7175629999999998 0.8803890000000002 0.384868 1.0000\n O O9 1.0 0.138897 0.959235 0.546581 1.0000\n O O10 1.0 0.3627259999999999 0.5385170000000002 0.96051 1.0000\n O O11 1.0 0.7071689999999999 0.89146 0.10873099999999998 1.0000\n O O12 1.0 0.29411099999999996 0.10935000000000003 0.8797 1.0000\n Nd Nd1 1.0 0.5176865589999999 0.6946614339999999 0.179929067 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cf781be-d5f9-4769-ac47-135bcbfa9902", "mp_id": "mp-1202294", "action_prompt": "Insert a Hg atom in the line between atoms at indices 63 and 5, and the inserted atom must be 6.12 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni8P16H16O56\n_chemical_formula_sum \"Ni8 P16 H16 O56\"\n_cell_length_a 12.797851\n_cell_length_b 9.285836\n_cell_length_c 9.683979269999998\n_cell_angle_alpha 73.07185644\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.245315 0.750125 0.248413 1.0000\n Ni Ni2 1.0 0.745315 0.24987499999999999 0.251587 1.0000\n Ni Ni3 1.0 0.754685 0.24987499999999999 0.751587 1.0000\n Ni Ni4 1.0 0.254685 0.7501250000000002 0.748413 1.0000\n Ni Ni5 1.0 0.411639 0.748021 0.003363 1.0000\n Ni Ni6 1.0 0.9116390000000001 0.25197899999999995 0.49663700000000005 1.0000\n Ni Ni7 1.0 0.588361 0.251979 0.996637 1.0000\n Ni Ni8 1.0 0.088361 0.748021 0.503363 1.0000\n P P1 1.0 0.292403 0.5203769999999998 0.561505 1.0000\n P P2 1.0 0.7924030000000001 0.47962299999999986 0.938495 1.0000\n P P3 1.0 0.707597 0.47962299999999997 0.438495 1.0000\n P P4 1.0 0.20759700000000003 0.520377 0.061505000000000004 1.0000\n P P5 1.0 0.03904 0.539576 0.280787 1.0000\n P P6 1.0 0.53904 0.46042400000000006 0.219213 1.0000\n P P7 1.0 0.96096 0.46042400000000006 0.719213 1.0000\n P P8 1.0 0.46096 0.539576 0.780787 1.0000\n P P9 1.0 0.219023 0.987346 0.932541 1.0000\n P P10 1.0 0.719023 0.012654000000000014 0.5674589999999999 1.0000\n P P11 1.0 0.780977 0.012653999999999999 0.067459 1.0000\n P P12 1.0 0.280977 0.987346 0.432541 1.0000\n P P13 1.0 0.445755 0.9766649999999999 0.211433 1.0000\n P P14 1.0 0.945755 0.023335000000000005 0.288567 1.0000\n P P15 1.0 0.554245 0.023334999999999995 0.788567 1.0000\n P P16 1.0 0.054245 0.9766649999999999 0.711433 1.0000\n H H1 1.0 0.893287 0.547342 0.164521 1.0000\n H H2 1.0 0.393287 0.452658 0.335479 1.0000\n H H3 1.0 0.10671300000000002 0.452658 0.835479 1.0000\n H H4 1.0 0.606713 0.547342 0.664521 1.0000\n H H5 1.0 0.589078 0.975369 0.342319 1.0000\n H H6 1.0 0.08907800000000002 0.024631000000000004 0.157681 1.0000\n H H7 1.0 0.410922 0.02463100000000002 0.657681 1.0000\n H H8 1.0 0.910922 0.9753690000000003 0.842319 1.0000\n H H9 1.0 0.244421 0.29951599999999995 0.697946 1.0000\n H H10 1.0 0.744421 0.7004840000000001 0.802054 1.0000\n H H11 1.0 0.755579 0.700484 0.302054 1.0000\n H H12 1.0 0.255579 0.299516 0.197946 1.0000\n H H13 1.0 0.336811 0.150251 0.9678109999999999 1.0000\n H H14 1.0 0.836811 0.8497489999999999 0.532189 1.0000\n H H15 1.0 0.663189 0.849749 0.032189 1.0000\n H H16 1.0 0.163189 0.150251 0.467811 1.0000\n O O1 1.0 0.387623 0.8495460000000001 0.17329999999999998 1.0000\n O O2 1.0 0.887623 0.15045399999999998 0.3267 1.0000\n O O3 1.0 0.612377 0.15045400000000003 0.8267 1.0000\n O O4 1.0 0.112377 0.849546 0.6733 1.0000\n O O5 1.0 0.102305 0.6576349999999999 0.327131 1.0000\n O O6 1.0 0.602305 0.342365 0.172869 1.0000\n O O7 1.0 0.8976950000000001 0.34236500000000003 0.672869 1.0000\n O O8 1.0 0.397695 0.6576349999999999 0.827131 1.0000\n O O9 1.0 0.320297 0.574321 0.403128 1.0000\n O O10 1.0 0.820297 0.42567900000000003 0.096872 1.0000\n O O11 1.0 0.6797030000000001 0.425679 0.596872 1.0000\n O O12 1.0 0.179703 0.574321 0.9031279999999999 1.0000\n O O13 1.0 0.17242700000000002 0.923726 0.082235 1.0000\n O O14 1.0 0.672427 0.07627399999999998 0.417765 1.0000\n O O15 1.0 0.827573 0.07627399999999998 0.917765 1.0000\n O O16 1.0 0.327573 0.923726 0.582235 1.0000\n O O17 1.0 0.281419 0.6228189999999999 0.11361499999999998 1.0000\n O O18 1.0 0.781419 0.37718100000000004 0.386385 1.0000\n O O19 1.0 0.718581 0.377181 0.886385 1.0000\n O O20 1.0 0.218581 0.6228189999999999 0.613615 1.0000\n O O21 1.0 0.37104 0.04028999999999999 0.315797 1.0000\n O O22 1.0 0.87104 0.9597099999999998 0.184203 1.0000\n O O23 1.0 0.62896 0.9597099999999998 0.684203 1.0000\n O O24 1.0 0.12896 0.04028999999999999 0.815797 1.0000\n O O25 1.0 0.938384 0.617624 0.200303 1.0000\n O O26 1.0 0.438384 0.382376 0.299697 1.0000\n O O27 1.0 0.061616 0.382376 0.799697 1.0000\n O O28 1.0 0.561616 0.617624 0.700303 1.0000\n O O29 1.0 0.54191 0.9071299999999999 0.306569 1.0000\n O O30 1.0 0.04191 0.09287 0.193431 1.0000\n O O31 1.0 0.45809 0.09287000000000001 0.693431 1.0000\n O O32 1.0 0.95809 0.9071299999999999 0.806569 1.0000\n O O33 1.0 0.209642 0.879462 0.383924 1.0000\n O O34 1.0 0.709642 0.12053799999999999 0.116076 1.0000\n O O35 1.0 0.7903580000000001 0.12053799999999999 0.616076 1.0000\n O O36 1.0 0.290358 0.879462 0.8839239999999999 1.0000\n O O37 1.0 0.532714 0.8891619999999999 0.9165800000000001 1.0000\n O O38 1.0 0.032714 0.110838 0.58342 1.0000\n O O39 1.0 0.467286 0.110838 0.08342 1.0000\n O O40 1.0 0.9672860000000001 0.8891619999999999 0.41658 1.0000\n O O41 1.0 0.396724 0.499881 0.653143 1.0000\n O O42 1.0 0.896724 0.5001189999999999 0.846857 1.0000\n O O43 1.0 0.603276 0.500119 0.346857 1.0000\n O O44 1.0 0.10327600000000002 0.499881 0.153143 1.0000\n O O45 1.0 0.520649 0.605769 0.105622 1.0000\n O O46 1.0 0.020649000000000004 0.394231 0.394378 1.0000\n O O47 1.0 0.4793510000000001 0.39423099999999994 0.894378 1.0000\n O O48 1.0 0.979351 0.605769 0.605622 1.0000\n O O49 1.0 0.24768300000000001 0.355295 0.59505 1.0000\n O O50 1.0 0.7476830000000001 0.644705 0.9049500000000001 1.0000\n O O51 1.0 0.752317 0.6447049999999999 0.40495 1.0000\n O O52 1.0 0.252317 0.355295 0.09505 1.0000\n O O53 1.0 0.273966 0.145818 0.9087259999999999 1.0000\n O O54 1.0 0.773966 0.8541819999999999 0.591274 1.0000\n O O55 1.0 0.726034 0.854182 0.091274 1.0000\n O O56 1.0 0.226034 0.145818 0.408726 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni8P16H16O56Hg\n_chemical_formula_sum \"Ni8 P16 H16 O56 Hg1\"\n_cell_length_a 12.797851\n_cell_length_b 9.285836\n_cell_length_c 9.683979269999998\n_cell_angle_alpha 73.07185644\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.245315 0.750125 0.248413 1.0000\n Ni Ni2 1.0 0.745315 0.24987499999999999 0.251587 1.0000\n Ni Ni3 1.0 0.754685 0.24987499999999999 0.751587 1.0000\n Ni Ni4 1.0 0.254685 0.7501250000000002 0.748413 1.0000\n Ni Ni5 1.0 0.411639 0.748021 0.003363 1.0000\n Ni Ni6 1.0 0.9116390000000001 0.25197899999999995 0.49663700000000005 1.0000\n Ni Ni7 1.0 0.588361 0.251979 0.996637 1.0000\n Ni Ni8 1.0 0.088361 0.748021 0.503363 1.0000\n P P1 1.0 0.292403 0.5203769999999998 0.561505 1.0000\n P P2 1.0 0.7924030000000001 0.47962299999999986 0.938495 1.0000\n P P3 1.0 0.707597 0.47962299999999997 0.438495 1.0000\n P P4 1.0 0.20759700000000003 0.520377 0.061505000000000004 1.0000\n P P5 1.0 0.03904 0.539576 0.280787 1.0000\n P P6 1.0 0.53904 0.46042400000000006 0.219213 1.0000\n P P7 1.0 0.96096 0.46042400000000006 0.719213 1.0000\n P P8 1.0 0.46096 0.539576 0.780787 1.0000\n P P9 1.0 0.219023 0.987346 0.932541 1.0000\n P P10 1.0 0.719023 0.012654000000000014 0.5674589999999999 1.0000\n P P11 1.0 0.780977 0.012653999999999999 0.067459 1.0000\n P P12 1.0 0.280977 0.987346 0.432541 1.0000\n P P13 1.0 0.445755 0.9766649999999999 0.211433 1.0000\n P P14 1.0 0.945755 0.023335000000000005 0.288567 1.0000\n P P15 1.0 0.554245 0.023334999999999995 0.788567 1.0000\n P P16 1.0 0.054245 0.9766649999999999 0.711433 1.0000\n H H1 1.0 0.893287 0.547342 0.164521 1.0000\n H H2 1.0 0.393287 0.452658 0.335479 1.0000\n H H3 1.0 0.10671300000000002 0.452658 0.835479 1.0000\n H H4 1.0 0.606713 0.547342 0.664521 1.0000\n H H5 1.0 0.589078 0.975369 0.342319 1.0000\n H H6 1.0 0.08907800000000002 0.024631000000000004 0.157681 1.0000\n H H7 1.0 0.410922 0.02463100000000002 0.657681 1.0000\n H H8 1.0 0.910922 0.9753690000000003 0.842319 1.0000\n H H9 1.0 0.244421 0.29951599999999995 0.697946 1.0000\n H H10 1.0 0.744421 0.7004840000000001 0.802054 1.0000\n H H11 1.0 0.755579 0.700484 0.302054 1.0000\n H H12 1.0 0.255579 0.299516 0.197946 1.0000\n H H13 1.0 0.336811 0.150251 0.9678109999999999 1.0000\n H H14 1.0 0.836811 0.8497489999999999 0.532189 1.0000\n H H15 1.0 0.663189 0.849749 0.032189 1.0000\n H H16 1.0 0.163189 0.150251 0.467811 1.0000\n O O1 1.0 0.387623 0.8495460000000001 0.17329999999999998 1.0000\n O O2 1.0 0.887623 0.15045399999999998 0.3267 1.0000\n O O3 1.0 0.612377 0.15045400000000003 0.8267 1.0000\n O O4 1.0 0.112377 0.849546 0.6733 1.0000\n O O5 1.0 0.102305 0.6576349999999999 0.327131 1.0000\n O O6 1.0 0.602305 0.342365 0.172869 1.0000\n O O7 1.0 0.8976950000000001 0.34236500000000003 0.672869 1.0000\n O O8 1.0 0.397695 0.6576349999999999 0.827131 1.0000\n O O9 1.0 0.320297 0.574321 0.403128 1.0000\n O O10 1.0 0.820297 0.42567900000000003 0.096872 1.0000\n O O11 1.0 0.6797030000000001 0.425679 0.596872 1.0000\n O O12 1.0 0.179703 0.574321 0.9031279999999999 1.0000\n O O13 1.0 0.17242700000000002 0.923726 0.082235 1.0000\n O O14 1.0 0.672427 0.07627399999999998 0.417765 1.0000\n O O15 1.0 0.827573 0.07627399999999998 0.917765 1.0000\n O O16 1.0 0.327573 0.923726 0.582235 1.0000\n O O17 1.0 0.281419 0.6228189999999999 0.11361499999999998 1.0000\n O O18 1.0 0.781419 0.37718100000000004 0.386385 1.0000\n O O19 1.0 0.718581 0.377181 0.886385 1.0000\n O O20 1.0 0.218581 0.6228189999999999 0.613615 1.0000\n O O21 1.0 0.37104 0.04028999999999999 0.315797 1.0000\n O O22 1.0 0.87104 0.9597099999999998 0.184203 1.0000\n O O23 1.0 0.62896 0.9597099999999998 0.684203 1.0000\n O O24 1.0 0.12896 0.04028999999999999 0.815797 1.0000\n O O25 1.0 0.938384 0.617624 0.200303 1.0000\n O O26 1.0 0.438384 0.382376 0.299697 1.0000\n O O27 1.0 0.061616 0.382376 0.799697 1.0000\n O O28 1.0 0.561616 0.617624 0.700303 1.0000\n O O29 1.0 0.54191 0.9071299999999999 0.306569 1.0000\n O O30 1.0 0.04191 0.09287 0.193431 1.0000\n O O31 1.0 0.45809 0.09287000000000001 0.693431 1.0000\n O O32 1.0 0.95809 0.9071299999999999 0.806569 1.0000\n O O33 1.0 0.209642 0.879462 0.383924 1.0000\n O O34 1.0 0.709642 0.12053799999999999 0.116076 1.0000\n O O35 1.0 0.7903580000000001 0.12053799999999999 0.616076 1.0000\n O O36 1.0 0.290358 0.879462 0.8839239999999999 1.0000\n O O37 1.0 0.532714 0.8891619999999999 0.9165800000000001 1.0000\n O O38 1.0 0.032714 0.110838 0.58342 1.0000\n O O39 1.0 0.467286 0.110838 0.08342 1.0000\n O O40 1.0 0.9672860000000001 0.8891619999999999 0.41658 1.0000\n O O41 1.0 0.396724 0.499881 0.653143 1.0000\n O O42 1.0 0.896724 0.5001189999999999 0.846857 1.0000\n O O43 1.0 0.603276 0.500119 0.346857 1.0000\n O O44 1.0 0.10327600000000002 0.499881 0.153143 1.0000\n O O45 1.0 0.520649 0.605769 0.105622 1.0000\n O O46 1.0 0.020649000000000004 0.394231 0.394378 1.0000\n O O47 1.0 0.4793510000000001 0.39423099999999994 0.894378 1.0000\n O O48 1.0 0.979351 0.605769 0.605622 1.0000\n O O49 1.0 0.24768300000000001 0.355295 0.59505 1.0000\n O O50 1.0 0.7476830000000001 0.644705 0.9049500000000001 1.0000\n O O51 1.0 0.752317 0.6447049999999999 0.40495 1.0000\n O O52 1.0 0.252317 0.355295 0.09505 1.0000\n O O53 1.0 0.273966 0.145818 0.9087259999999999 1.0000\n O O54 1.0 0.773966 0.8541819999999999 0.591274 1.0000\n O O55 1.0 0.726034 0.854182 0.091274 1.0000\n O O56 1.0 0.226034 0.145818 0.408726 1.0000\n Hg Hg1 1.0 0.585261857 0.163704687 0.6297267200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "777725b9-3ce5-4109-b9c4-13ec36c95ade", "mp_id": "mp-1232032", "action_prompt": "Insert a In atom in the line between atoms at indices 23 and 27, and the inserted atom must be 1.31 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Mg4S16\n_chemical_formula_sum \"Y8 Mg4 S16\"\n_cell_length_a 13.48704158\n_cell_length_b 7.88029332\n_cell_length_c 6.51258164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Y Y2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Y Y3 1.0 0.49999999999999994 0.5 0.0 1.0000\n Y Y4 1.0 0.0 0.5 0.49999999999999994 1.0000\n Y Y5 1.0 0.23171386 0.75 0.99452868 1.0000\n Y Y6 1.0 0.76828614 0.25 0.005471320000000001 1.0000\n Y Y7 1.0 0.26828614 0.25 0.49452868 1.0000\n Y Y8 1.0 0.73171386 0.75 0.50547132 1.0000\n Mg Mg1 1.0 0.09449165 0.25 0.92184062 1.0000\n Mg Mg2 1.0 0.90550835 0.75 0.07815938 1.0000\n Mg Mg3 1.0 0.40550834999999996 0.75 0.42184062 1.0000\n Mg Mg4 1.0 0.59449165 0.25 0.57815938 1.0000\n S S1 1.0 0.1693198 0.00972286 0.73926616 1.0000\n S S2 1.0 0.8306802 0.99027714 0.26073384 1.0000\n S S3 1.0 0.3306802 0.99027714 0.23926616 1.0000\n S S4 1.0 0.6693198 0.00972286 0.76073384 1.0000\n S S5 1.0 0.6693198 0.49027714000000017 0.76073384 1.0000\n S S6 1.0 0.3306802 0.5097228600000002 0.23926616 1.0000\n S S7 1.0 0.8306802 0.5097228600000002 0.26073384 1.0000\n S S8 1.0 0.1693198 0.49027714000000017 0.73926616 1.0000\n S S9 1.0 0.06985504 0.75 0.24468764 1.0000\n S S10 1.0 0.93014496 0.25 0.75531236 1.0000\n S S11 1.0 0.43014496 0.25 0.74468764 1.0000\n S S12 1.0 0.56985504 0.75 0.25531236 1.0000\n S S13 1.0 0.09068471 0.25 0.28777106 1.0000\n S S14 1.0 0.90931529 0.75 0.71222894 1.0000\n S S15 1.0 0.40931529 0.75 0.78777106 1.0000\n S S16 1.0 0.59068471 0.25 0.21222894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Mg4S16In\n_chemical_formula_sum \"Y8 Mg4 S16 In1\"\n_cell_length_a 13.48704158\n_cell_length_b 7.88029332\n_cell_length_c 6.51258164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Y Y2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Y Y3 1.0 0.49999999999999994 0.5 0.0 1.0000\n Y Y4 1.0 0.0 0.5 0.49999999999999994 1.0000\n Y Y5 1.0 0.23171386 0.75 0.99452868 1.0000\n Y Y6 1.0 0.76828614 0.25 0.005471320000000001 1.0000\n Y Y7 1.0 0.26828614 0.25 0.49452868 1.0000\n Y Y8 1.0 0.73171386 0.75 0.50547132 1.0000\n Mg Mg1 1.0 0.09449165 0.25 0.92184062 1.0000\n Mg Mg2 1.0 0.90550835 0.75 0.07815938 1.0000\n Mg Mg3 1.0 0.40550834999999996 0.75 0.42184062 1.0000\n Mg Mg4 1.0 0.59449165 0.25 0.57815938 1.0000\n S S1 1.0 0.1693198 0.00972286 0.73926616 1.0000\n S S2 1.0 0.8306802 0.99027714 0.26073384 1.0000\n S S3 1.0 0.3306802 0.99027714 0.23926616 1.0000\n S S4 1.0 0.6693198 0.00972286 0.76073384 1.0000\n S S5 1.0 0.6693198 0.49027714000000017 0.76073384 1.0000\n S S6 1.0 0.3306802 0.5097228600000002 0.23926616 1.0000\n S S7 1.0 0.8306802 0.5097228600000002 0.26073384 1.0000\n S S8 1.0 0.1693198 0.49027714000000017 0.73926616 1.0000\n S S9 1.0 0.06985504 0.75 0.24468764 1.0000\n S S10 1.0 0.93014496 0.25 0.75531236 1.0000\n S S11 1.0 0.43014496 0.25 0.74468764 1.0000\n S S12 1.0 0.56985504 0.75 0.25531236 1.0000\n S S13 1.0 0.09068471 0.25 0.28777106 1.0000\n S S14 1.0 0.90931529 0.75 0.71222894 1.0000\n S S15 1.0 0.40931529 0.75 0.78777106 1.0000\n S S16 1.0 0.59068471 0.25 0.21222894 1.0000\n In In1 1.0 0.57674966077 0.5844999999999999 0.24105174798 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "649a76d0-b867-4e44-9222-dabd4bc96f5b", "mp_id": "mp-1247313", "action_prompt": "Insert a Sb atom in the line between atoms at indices 13 and 17, and the inserted atom must be 3.39 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Ag4N12\n_chemical_formula_sum \"Zn16 Ag4 N12\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Ag4N12Sb\n_chemical_formula_sum \"Zn16 Ag4 N12 Sb1\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n Sb Sb1 1.0 0.5751765350000002 0.88043527 0.33655571999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52d84647-83f1-401c-9973-b91efd5e9f21", "mp_id": "mp-16623", "action_prompt": "Insert a Ru atom in the line between atoms at indices 19 and 3, and the inserted atom must be 1.17 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al14Au6\n_chemical_formula_sum \"Dy2 Al14 Au6\"\n_cell_length_a 8.38060428\n_cell_length_b 8.38060428\n_cell_length_c 8.38060463\n_cell_angle_alpha 57.34452265999998\n_cell_angle_beta 57.344522659999996\n_cell_angle_gamma 57.34453745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.4999999999999999 0.5000000000000003 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.43184490999999986 0.6470605000000004 0.83203347 1.0000\n Al Al2 1.0 0.8320334700000002 0.43184491 0.6470605 1.0000\n Al Al3 1.0 0.6470605 0.8320334699999999 0.43184491 1.0000\n Al Al4 1.0 0.06815508999999999 0.6679665300000001 0.8529395 1.0000\n Al Al5 1.0 0.8529395000000003 0.06815509000000003 0.66796653 1.0000\n Al Al6 1.0 0.6679665299999998 0.8529395000000003 0.06815509000000002 1.0000\n Al Al7 1.0 0.56815509 0.3529395 0.16796653 1.0000\n Al Al8 1.0 0.16796652999999998 0.56815509 0.3529395 1.0000\n Al Al9 1.0 0.25000000000000006 0.25000000000000017 0.25 1.0000\n Al Al10 1.0 0.75 0.75 0.75 1.0000\n Al Al11 1.0 0.33203346999999994 0.1470605 0.93184491 1.0000\n Al Al12 1.0 0.1470605 0.93184491 0.33203347 1.0000\n Al Al13 1.0 0.93184491 0.33203347 0.1470605 1.0000\n Al Al14 1.0 0.3529394999999997 0.16796653 0.56815509 1.0000\n Au Au1 1.0 0.7500000000000001 0.07448806 0.42551194 1.0000\n Au Au2 1.0 0.42551194 0.75 0.07448806 1.0000\n Au Au3 1.0 0.07448806 0.42551194 0.75 1.0000\n Au Au4 1.0 0.25 0.92551194 0.57448806 1.0000\n Au Au5 1.0 0.5744880599999999 0.25000000000000006 0.92551194 1.0000\n Au Au6 1.0 0.9255119400000007 0.57448806 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al14Au6Ru\n_chemical_formula_sum \"Dy2 Al14 Au6 Ru1\"\n_cell_length_a 8.38060428\n_cell_length_b 8.38060428\n_cell_length_c 8.38060463\n_cell_angle_alpha 57.34452265999998\n_cell_angle_beta 57.344522659999996\n_cell_angle_gamma 57.34453745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.4999999999999999 0.5000000000000003 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.43184490999999986 0.6470605000000004 0.83203347 1.0000\n Al Al2 1.0 0.8320334700000002 0.43184491 0.6470605 1.0000\n Al Al3 1.0 0.6470605 0.8320334699999999 0.43184491 1.0000\n Al Al4 1.0 0.06815508999999999 0.6679665300000001 0.8529395 1.0000\n Al Al5 1.0 0.8529395000000003 0.06815509000000003 0.66796653 1.0000\n Al Al6 1.0 0.6679665299999998 0.8529395000000003 0.06815509000000002 1.0000\n Al Al7 1.0 0.56815509 0.3529395 0.16796653 1.0000\n Al Al8 1.0 0.16796652999999998 0.56815509 0.3529395 1.0000\n Al Al9 1.0 0.25000000000000006 0.25000000000000017 0.25 1.0000\n Al Al10 1.0 0.75 0.75 0.75 1.0000\n Al Al11 1.0 0.33203346999999994 0.1470605 0.93184491 1.0000\n Al Al12 1.0 0.1470605 0.93184491 0.33203347 1.0000\n Al Al13 1.0 0.93184491 0.33203347 0.1470605 1.0000\n Al Al14 1.0 0.3529394999999997 0.16796653 0.56815509 1.0000\n Au Au1 1.0 0.7500000000000001 0.07448806 0.42551194 1.0000\n Au Au2 1.0 0.42551194 0.75 0.07448806 1.0000\n Au Au3 1.0 0.07448806 0.42551194 0.75 1.0000\n Au Au4 1.0 0.25 0.92551194 0.57448806 1.0000\n Au Au5 1.0 0.5744880599999999 0.25000000000000006 0.92551194 1.0000\n Au Au6 1.0 0.9255119400000007 0.57448806 0.25 1.0000\n Ru Ru1 1.0 0.4019107356699999 0.79666484517 0.59342946684 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e757fa5-c14d-47be-8e25-c54b5f7dcd28", "mp_id": "mp-756744", "action_prompt": "Insert a W atom in the line between atoms at indices 1 and 7, and the inserted atom must be 4.72 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co6B6O18\n_chemical_formula_sum \"Li6 Co6 B6 O18\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co6B6O18W\n_chemical_formula_sum \"Li6 Co6 B6 O18 W1\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n W W1 1.0 0.7124838500000001 0.42748144599999993 0.565901388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bce07728-d425-4d2f-bd70-76931fb149f2", "mp_id": "mp-558350", "action_prompt": "Insert a Ag atom in the line between atoms at indices 50 and 42, and the inserted atom must be 10.87 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24\n_chemical_formula_sum \"Zn16 Te8 Br16 O24\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24Ag\n_chemical_formula_sum \"Zn16 Te8 Br16 O24 Ag1\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n Ag Ag1 1.0 0.6642458139999999 0.4728607220000001 0.593480168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e151846-f4d5-4741-9380-453cd67c2d84", "mp_id": "mp-540876", "action_prompt": "Insert a Sm atom in the line between atoms at indices 21 and 10, and the inserted atom must be 1.20 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Th4P6O24\n_chemical_formula_sum \"K2 Th4 P6 O24\"\n_cell_length_a 9.56026706\n_cell_length_b 9.560267059999997\n_cell_length_c 8.233831920000002\n_cell_angle_alpha 78.8105945\n_cell_angle_beta 78.8105945\n_cell_angle_gamma 42.36745654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5975860000000002 0.4024139999999998 0.25 1.0000\n K K2 1.0 0.4024139999999999 0.597586 0.75 1.0000\n Th Th1 1.0 0.751661 0.9406439999999997 0.034576 1.0000\n Th Th2 1.0 0.05935599999999999 0.24833899999999998 0.465424 1.0000\n Th Th3 1.0 0.24833900000000006 0.059356 0.965424 1.0000\n Th Th4 1.0 0.940644 0.751661 0.534576 1.0000\n P P1 1.0 0.600205 0.781095 0.314946 1.0000\n P P2 1.0 0.2189050000000001 0.3997949999999999 0.1850539999999999 1.0000\n P P3 1.0 0.39979499999999996 0.21890500000000002 0.685054 1.0000\n P P4 1.0 0.781095 0.6002049999999998 0.814946 1.0000\n P P5 1.0 0.09746900000000024 0.9025309999999996 0.25 1.0000\n P P6 1.0 0.902531 0.097469 0.75 1.0000\n O O1 1.0 0.8962990000000002 0.9604119999999997 0.245771 1.0000\n O O2 1.0 0.039588000000000026 0.103701 0.254229 1.0000\n O O3 1.0 0.10370100000000002 0.039588 0.754229 1.0000\n O O4 1.0 0.9604120000000003 0.8962989999999998 0.745771 1.0000\n O O5 1.0 0.24595700000000023 0.8063439999999997 0.091001 1.0000\n O O6 1.0 0.19365600000000005 0.7540429999999999 0.408999 1.0000\n O O7 1.0 0.7540430000000004 0.19365599999999994 0.9089989999999997 1.0000\n O O8 1.0 0.806344 0.24595699999999995 0.591001 1.0000\n O O9 1.0 0.7251460000000001 0.825763 0.32986499999999985 1.0000\n O O10 1.0 0.17423700000000003 0.274854 0.17013499999999993 1.0000\n O O11 1.0 0.27485399999999993 0.17423699999999995 0.6701349999999997 1.0000\n O O12 1.0 0.8257629999999999 0.725146 0.829865 1.0000\n O O13 1.0 0.7362020000000002 0.5476419999999999 0.344727 1.0000\n O O14 1.0 0.45235800000000004 0.2637979999999999 0.155273 1.0000\n O O15 1.0 0.263798 0.452358 0.6552729999999997 1.0000\n O O16 1.0 0.5476420000000001 0.7362019999999998 0.844727 1.0000\n O O17 1.0 0.551986 0.854967 0.126909 1.0000\n O O18 1.0 0.1450330000000001 0.4480139999999999 0.37309099999999984 1.0000\n O O19 1.0 0.4480140000000002 0.1450329999999999 0.873091 1.0000\n O O20 1.0 0.8549669999999999 0.551986 0.6269089999999997 1.0000\n O O21 1.0 0.3966170000000004 0.9116029999999997 0.426266 1.0000\n O O22 1.0 0.08839699999999996 0.6033829999999999 0.073734 1.0000\n O O23 1.0 0.6033829999999999 0.08839700000000002 0.573734 1.0000\n O O24 1.0 0.911603 0.396617 0.926266 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Th4P6O24Sm\n_chemical_formula_sum \"K2 Th4 P6 O24 Sm1\"\n_cell_length_a 9.56026706\n_cell_length_b 9.560267059999997\n_cell_length_c 8.233831920000002\n_cell_angle_alpha 78.8105945\n_cell_angle_beta 78.8105945\n_cell_angle_gamma 42.36745654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5975860000000002 0.4024139999999998 0.25 1.0000\n K K2 1.0 0.4024139999999999 0.597586 0.75 1.0000\n Th Th1 1.0 0.751661 0.9406439999999997 0.034576 1.0000\n Th Th2 1.0 0.05935599999999999 0.24833899999999998 0.465424 1.0000\n Th Th3 1.0 0.24833900000000006 0.059356 0.965424 1.0000\n Th Th4 1.0 0.940644 0.751661 0.534576 1.0000\n P P1 1.0 0.600205 0.781095 0.314946 1.0000\n P P2 1.0 0.2189050000000001 0.3997949999999999 0.1850539999999999 1.0000\n P P3 1.0 0.39979499999999996 0.21890500000000002 0.685054 1.0000\n P P4 1.0 0.781095 0.6002049999999998 0.814946 1.0000\n P P5 1.0 0.09746900000000024 0.9025309999999996 0.25 1.0000\n P P6 1.0 0.902531 0.097469 0.75 1.0000\n O O1 1.0 0.8962990000000002 0.9604119999999997 0.245771 1.0000\n O O2 1.0 0.039588000000000026 0.103701 0.254229 1.0000\n O O3 1.0 0.10370100000000002 0.039588 0.754229 1.0000\n O O4 1.0 0.9604120000000003 0.8962989999999998 0.745771 1.0000\n O O5 1.0 0.24595700000000023 0.8063439999999997 0.091001 1.0000\n O O6 1.0 0.19365600000000005 0.7540429999999999 0.408999 1.0000\n O O7 1.0 0.7540430000000004 0.19365599999999994 0.9089989999999997 1.0000\n O O8 1.0 0.806344 0.24595699999999995 0.591001 1.0000\n O O9 1.0 0.7251460000000001 0.825763 0.32986499999999985 1.0000\n O O10 1.0 0.17423700000000003 0.274854 0.17013499999999993 1.0000\n O O11 1.0 0.27485399999999993 0.17423699999999995 0.6701349999999997 1.0000\n O O12 1.0 0.8257629999999999 0.725146 0.829865 1.0000\n O O13 1.0 0.7362020000000002 0.5476419999999999 0.344727 1.0000\n O O14 1.0 0.45235800000000004 0.2637979999999999 0.155273 1.0000\n O O15 1.0 0.263798 0.452358 0.6552729999999997 1.0000\n O O16 1.0 0.5476420000000001 0.7362019999999998 0.844727 1.0000\n O O17 1.0 0.551986 0.854967 0.126909 1.0000\n O O18 1.0 0.1450330000000001 0.4480139999999999 0.37309099999999984 1.0000\n O O19 1.0 0.4480140000000002 0.1450329999999999 0.873091 1.0000\n O O20 1.0 0.8549669999999999 0.551986 0.6269089999999997 1.0000\n O O21 1.0 0.3966170000000004 0.9116029999999997 0.426266 1.0000\n O O22 1.0 0.08839699999999996 0.6033829999999999 0.073734 1.0000\n O O23 1.0 0.6033829999999999 0.08839700000000002 0.573734 1.0000\n O O24 1.0 0.911603 0.396617 0.926266 1.0000\n Sm Sm1 1.0 0.15788541600000008 0.4085492009999999 0.18714624499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b864b21-1a13-416a-a579-91fe17039dc5", "mp_id": "mp-20083", "action_prompt": "Insert a Sg atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.50 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Cu4Si4\n_chemical_formula_sum \"Sc4 Cu4 Si4\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Cu4Si4Sg\n_chemical_formula_sum \"Sc4 Cu4 Si4 Sg1\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n Sg Sg1 1.0 0.25 0.46946497000000004 0.7811619528 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b40ce068-e0bc-4c6a-b9b8-c2d05af482e6", "mp_id": "mp-1103834", "action_prompt": "Insert a Na atom in the line between atoms at indices 11 and 3, and the inserted atom must be 1.96 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMo6S8\n_chemical_formula_sum \"Li1 Mo6 S8\"\n_cell_length_a 6.52044706\n_cell_length_b 6.5204470599999995\n_cell_length_c 6.520447640000001\n_cell_angle_alpha 92.02069996999998\n_cell_angle_beta 92.02069996999998\n_cell_angle_gamma 92.02069439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.7835270000000001 0.592239 0.449299 1.0000\n Mo Mo2 1.0 0.449299 0.783527 0.592239 1.0000\n Mo Mo3 1.0 0.592239 0.449299 0.783527 1.0000\n Mo Mo4 1.0 0.21647300000000005 0.407761 0.550701 1.0000\n Mo Mo5 1.0 0.550701 0.216473 0.40776100000000015 1.0000\n Mo Mo6 1.0 0.407761 0.550701 0.216473 1.0000\n S S1 1.0 0.7790530000000001 0.779053 0.7790530000000001 1.0000\n S S2 1.0 0.22094700000000012 0.220947 0.2209470000000001 1.0000\n S S3 1.0 0.269598 0.616499 0.86728 1.0000\n S S4 1.0 0.86728 0.269598 0.616499 1.0000\n S S5 1.0 0.616499 0.86728 0.269598 1.0000\n S S6 1.0 0.7304020000000001 0.383501 0.13272 1.0000\n S S7 1.0 0.13271999999999998 0.730402 0.383501 1.0000\n S S8 1.0 0.38350100000000004 0.13272 0.7304020000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMo6S8Na\n_chemical_formula_sum \"Li1 Mo6 S8 Na1\"\n_cell_length_a 6.52044706\n_cell_length_b 6.5204470599999995\n_cell_length_c 6.520447640000001\n_cell_angle_alpha 92.02069996999998\n_cell_angle_beta 92.02069996999998\n_cell_angle_gamma 92.02069439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.7835270000000001 0.592239 0.449299 1.0000\n Mo Mo2 1.0 0.449299 0.783527 0.592239 1.0000\n Mo Mo3 1.0 0.592239 0.449299 0.783527 1.0000\n Mo Mo4 1.0 0.21647300000000005 0.407761 0.550701 1.0000\n Mo Mo5 1.0 0.550701 0.216473 0.40776100000000015 1.0000\n Mo Mo6 1.0 0.407761 0.550701 0.216473 1.0000\n S S1 1.0 0.7790530000000001 0.779053 0.7790530000000001 1.0000\n S S2 1.0 0.22094700000000012 0.220947 0.2209470000000001 1.0000\n S S3 1.0 0.269598 0.616499 0.86728 1.0000\n S S4 1.0 0.86728 0.269598 0.616499 1.0000\n S S5 1.0 0.616499 0.86728 0.269598 1.0000\n S S6 1.0 0.7304020000000001 0.383501 0.13272 1.0000\n S S7 1.0 0.13271999999999998 0.730402 0.383501 1.0000\n S S8 1.0 0.38350100000000004 0.13272 0.7304020000000001 1.0000\n Na Na1 1.0 0.60567904 0.680860474 0.4988103340000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4cd41b75-3cce-43aa-9e3f-45d0a80e6f4f", "mp_id": "mp-763481", "action_prompt": "Insert a Ca atom in the line between atoms at indices 26 and 21, and the inserted atom must be 3.27 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Co4O24\n_chemical_formula_sum \"Nb8 Co4 O24\"\n_cell_length_a 4.82910201\n_cell_length_b 10.39951891\n_cell_length_c 9.6593011\n_cell_angle_alpha 62.34460947\n_cell_angle_beta 90.00166628\n_cell_angle_gamma 90.0082642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.999978 0.0026230000000000133 0.498697 1.0000\n Nb Nb2 1.0 0.9999860000000002 0.0027600000000000077 0.9986239999999998 1.0000\n Nb Nb3 1.0 2.2999999999999925e-05 0.664043 0.167975 1.0000\n Nb Nb4 1.0 1.3999999999999985e-05 0.6639059999999999 0.668048 1.0000\n Nb Nb5 1.0 0.49997 0.163966 0.167836 1.0000\n Nb Nb6 1.0 0.499935 0.163965 0.668168 1.0000\n Nb Nb7 1.0 0.500066 0.502702 0.998502 1.0000\n Nb Nb8 1.0 0.500026 0.5027 0.498835 1.0000\n Co Co1 1.0 0.9999990000000001 0.33333599999999997 0.333327 1.0000\n Co Co2 1.0 0.4999999999999999 0.833336 0.833327 1.0000\n Co Co3 1.0 0.9999990000000001 0.333336 0.833327 1.0000\n Co Co4 1.0 0.500001 0.8333359999999997 0.333327 1.0000\n O O1 1.0 0.190152 0.8333600000000001 0.678375 1.0000\n O O2 1.0 0.19016 0.833333 0.178393 1.0000\n O O3 1.0 0.310063 0.333332 0.17826399999999992 1.0000\n O O4 1.0 0.309657 0.33333600000000013 0.6785069999999996 1.0000\n O O5 1.0 0.690331 0.333323 0.988158 1.0000\n O O6 1.0 0.689923 0.333329 0.48839999999999995 1.0000\n O O7 1.0 0.809863 0.8332990000000002 0.98829 1.0000\n O O8 1.0 0.809855 0.8333259999999999 0.48827199999999993 1.0000\n O O9 1.0 0.203563 0.15846 0.022596 1.0000\n O O10 1.0 0.20385 0.158127 0.522862 1.0000\n O O11 1.0 0.203368 0.50818 0.847631 1.0000\n O O12 1.0 0.203558 0.5084420000000001 0.34756299999999984 1.0000\n O O13 1.0 0.296515 0.008266999999999986 0.347602 1.0000\n O O14 1.0 0.296425 0.008399000000000165 0.8476599999999996 1.0000\n O O15 1.0 0.296378 0.658383 0.022592 1.0000\n O O16 1.0 0.296306 0.6582309999999999 0.522788 1.0000\n O O17 1.0 0.703706 0.008437999999999994 0.143881 1.0000\n O O18 1.0 0.703632 0.008286000000000144 0.6440779999999997 1.0000\n O O19 1.0 0.703572 0.6582710000000002 0.819006 1.0000\n O O20 1.0 0.703484 0.658403 0.319065 1.0000\n O O21 1.0 0.796444 0.158226 0.319103 1.0000\n O O22 1.0 0.796633 0.15849000000000016 0.8190359999999997 1.0000\n O O23 1.0 0.796138 0.508541 0.143808 1.0000\n O O24 1.0 0.796426 0.5082099999999998 0.644073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Co4O24Ca\n_chemical_formula_sum \"Nb8 Co4 O24 Ca1\"\n_cell_length_a 4.82910201\n_cell_length_b 10.39951891\n_cell_length_c 9.6593011\n_cell_angle_alpha 62.34460947\n_cell_angle_beta 90.00166628\n_cell_angle_gamma 90.0082642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.999978 0.0026230000000000133 0.498697 1.0000\n Nb Nb2 1.0 0.9999860000000002 0.0027600000000000077 0.9986239999999998 1.0000\n Nb Nb3 1.0 2.2999999999999925e-05 0.664043 0.167975 1.0000\n Nb Nb4 1.0 1.3999999999999985e-05 0.6639059999999999 0.668048 1.0000\n Nb Nb5 1.0 0.49997 0.163966 0.167836 1.0000\n Nb Nb6 1.0 0.499935 0.163965 0.668168 1.0000\n Nb Nb7 1.0 0.500066 0.502702 0.998502 1.0000\n Nb Nb8 1.0 0.500026 0.5027 0.498835 1.0000\n Co Co1 1.0 0.9999990000000001 0.33333599999999997 0.333327 1.0000\n Co Co2 1.0 0.4999999999999999 0.833336 0.833327 1.0000\n Co Co3 1.0 0.9999990000000001 0.333336 0.833327 1.0000\n Co Co4 1.0 0.500001 0.8333359999999997 0.333327 1.0000\n O O1 1.0 0.190152 0.8333600000000001 0.678375 1.0000\n O O2 1.0 0.19016 0.833333 0.178393 1.0000\n O O3 1.0 0.310063 0.333332 0.17826399999999992 1.0000\n O O4 1.0 0.309657 0.33333600000000013 0.6785069999999996 1.0000\n O O5 1.0 0.690331 0.333323 0.988158 1.0000\n O O6 1.0 0.689923 0.333329 0.48839999999999995 1.0000\n O O7 1.0 0.809863 0.8332990000000002 0.98829 1.0000\n O O8 1.0 0.809855 0.8333259999999999 0.48827199999999993 1.0000\n O O9 1.0 0.203563 0.15846 0.022596 1.0000\n O O10 1.0 0.20385 0.158127 0.522862 1.0000\n O O11 1.0 0.203368 0.50818 0.847631 1.0000\n O O12 1.0 0.203558 0.5084420000000001 0.34756299999999984 1.0000\n O O13 1.0 0.296515 0.008266999999999986 0.347602 1.0000\n O O14 1.0 0.296425 0.008399000000000165 0.8476599999999996 1.0000\n O O15 1.0 0.296378 0.658383 0.022592 1.0000\n O O16 1.0 0.296306 0.6582309999999999 0.522788 1.0000\n O O17 1.0 0.703706 0.008437999999999994 0.143881 1.0000\n O O18 1.0 0.703632 0.008286000000000144 0.6440779999999997 1.0000\n O O19 1.0 0.703572 0.6582710000000002 0.819006 1.0000\n O O20 1.0 0.703484 0.658403 0.319065 1.0000\n O O21 1.0 0.796444 0.158226 0.319103 1.0000\n O O22 1.0 0.796633 0.15849000000000016 0.8190359999999997 1.0000\n O O23 1.0 0.796138 0.508541 0.143808 1.0000\n O O24 1.0 0.796426 0.5082099999999998 0.644073 1.0000\n Ca Ca1 1.0 0.23836294400000002 0.34472248800000005 0.33626129000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd75ed49-20c6-4e2b-9d01-153f32adf734", "mp_id": "mp-1095677", "action_prompt": "Insert a At atom in the line between atoms at indices 0 and 4, and the inserted atom must be 0.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np4Sb8\n_chemical_formula_sum \"Np4 Sb8\"\n_cell_length_a 4.3506907\n_cell_length_b 4.3506907\n_cell_length_c 17.247987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.40688543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.360665 0.360665 0.892317 1.0000\n Np Np2 1.0 0.6393349999999998 0.6393349999999997 0.107683 1.0000\n Np Np3 1.0 0.139335 0.139335 0.392317 1.0000\n Np Np4 1.0 0.860665 0.860665 0.607683 1.0000\n Sb Sb1 1.0 0.359834 0.35983399999999993 0.569485 1.0000\n Sb Sb2 1.0 0.640166 0.640166 0.430515 1.0000\n Sb Sb3 1.0 0.140166 0.140166 0.069485 1.0000\n Sb Sb4 1.0 0.859834 0.8598339999999999 0.9305149999999999 1.0000\n Sb Sb5 1.0 0.3723889999999999 0.872389 0.75 1.0000\n Sb Sb6 1.0 0.12761099999999992 0.6276109999999998 0.25 1.0000\n Sb Sb7 1.0 0.627611 0.127611 0.25 1.0000\n Sb Sb8 1.0 0.872389 0.37238899999999986 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np4Sb8At\n_chemical_formula_sum \"Np4 Sb8 At1\"\n_cell_length_a 4.3506907\n_cell_length_b 4.3506907\n_cell_length_c 17.247987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.40688543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.360665 0.360665 0.892317 1.0000\n Np Np2 1.0 0.6393349999999998 0.6393349999999997 0.107683 1.0000\n Np Np3 1.0 0.139335 0.139335 0.392317 1.0000\n Np Np4 1.0 0.860665 0.860665 0.607683 1.0000\n Sb Sb1 1.0 0.359834 0.35983399999999993 0.569485 1.0000\n Sb Sb2 1.0 0.640166 0.640166 0.430515 1.0000\n Sb Sb3 1.0 0.140166 0.140166 0.069485 1.0000\n Sb Sb4 1.0 0.859834 0.8598339999999999 0.9305149999999999 1.0000\n Sb Sb5 1.0 0.3723889999999999 0.872389 0.75 1.0000\n Sb Sb6 1.0 0.12761099999999992 0.6276109999999998 0.25 1.0000\n Sb Sb7 1.0 0.627611 0.127611 0.25 1.0000\n Sb Sb8 1.0 0.872389 0.37238899999999986 0.75 1.0000\n At At1 1.0 0.360537026 0.360537026 0.842600872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65263e4e-7c5f-453a-92df-3fd5e6e4178a", "mp_id": "mp-997504", "action_prompt": "Insert a La atom in the line between atoms at indices 8 and 6, and the inserted atom must be 0.93 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6O2F10\n_chemical_formula_sum \"Cu6 O2 F10\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6O2F10La\n_chemical_formula_sum \"Cu6 O2 F10 La1\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n La La1 1.0 0.8930547139999999 0.6384701509499999 0.8514427823000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e9e3a00-2984-4a80-9946-fd513dc1a362", "mp_id": "mp-5169", "action_prompt": "Insert a Dy atom in the line between atoms at indices 23 and 25, and the inserted atom must be 0.70 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu8P4O18\n_chemical_formula_sum \"Cu8 P4 O18\"\n_cell_length_a 6.26249263\n_cell_length_b 7.53373228\n_cell_length_c 8.01003258\n_cell_angle_alpha 99.32326044\n_cell_angle_beta 112.25526268\n_cell_angle_gamma 97.98631152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.884266 0.10475681000000005 0.75761339 1.0000\n Cu Cu2 1.0 0.40777082000000014 0.12510680000000007 0.7631261700000004 1.0000\n Cu Cu3 1.0 0.11573400000000005 0.8952431900000001 0.24238661000000009 1.0000\n Cu Cu4 1.0 0.65588746 0.38458179999999986 0.58909623 1.0000\n Cu Cu5 1.0 0.34411254 0.6154181999999997 0.41090377 1.0000\n Cu Cu6 1.0 0.59222918 0.8748931999999999 0.2368738300000001 1.0000\n Cu Cu7 1.0 0.15407518000000017 0.6704719199999998 0.9368378300000003 1.0000\n Cu Cu8 1.0 0.8459248199999997 0.32952807999999983 0.06316217 1.0000\n P P1 1.0 0.9995742400000002 0.7840751800000002 0.5790266900000003 1.0000\n P P2 1.0 0.37124081 0.26398103 0.15086847000000006 1.0000\n P P3 1.0 0.6287591900000001 0.7360189700000002 0.8491315300000003 1.0000\n P P4 1.0 0.0004257599999999908 0.2159248199999999 0.42097331 1.0000\n O O1 1.0 0.51290872 0.5840446999999998 0.6660953600000002 1.0000\n O O2 1.0 0.34538333000000004 0.07254530999999999 0.19124221000000005 1.0000\n O O3 1.0 0.13180264 0.30040611 0.027712520000000008 1.0000\n O O4 1.0 0.4870912799999999 0.4159552999999998 0.3339046400000001 1.0000\n O O5 1.0 0.65461667 0.92745469 0.80875779 1.0000\n O O6 1.0 0.14945144000000007 0.7798231500000001 0.46449617000000015 1.0000\n O O7 1.0 0.30030069 0.7272547400000001 0.2039477500000001 1.0000\n O O8 1.0 0.69969931 0.2727452599999998 0.79605225 1.0000\n O O9 1.0 0.003555239999999984 0.6217672 0.67150388 1.0000\n O O10 1.0 0.7488397499999999 0.79638773 0.46488683 1.0000\n O O11 1.0 0.86819736 0.6995938900000002 0.9722874800000003 1.0000\n O O12 1.0 0.8505485600000001 0.22017685 0.53550383 1.0000\n O O13 1.0 0.11783575999999982 0.9662123699999997 0.73916816 1.0000\n O O14 1.0 0.99644476 0.3782328 0.32849612 1.0000\n O O15 1.0 0.47731769000000046 0.72636803 0.9614184800000003 1.0000\n O O16 1.0 0.88216424 0.03378763 0.26083184 1.0000\n O O17 1.0 0.2511602500000001 0.20361227000000007 0.5351131700000002 1.0000\n O O18 1.0 0.52268231 0.27363197 0.03858152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu8P4O18Dy\n_chemical_formula_sum \"Cu8 P4 O18 Dy1\"\n_cell_length_a 6.26249263\n_cell_length_b 7.53373228\n_cell_length_c 8.01003258\n_cell_angle_alpha 99.32326044\n_cell_angle_beta 112.25526268\n_cell_angle_gamma 97.98631152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.884266 0.10475681000000005 0.75761339 1.0000\n Cu Cu2 1.0 0.40777082000000014 0.12510680000000007 0.7631261700000004 1.0000\n Cu Cu3 1.0 0.11573400000000005 0.8952431900000001 0.24238661000000009 1.0000\n Cu Cu4 1.0 0.65588746 0.38458179999999986 0.58909623 1.0000\n Cu Cu5 1.0 0.34411254 0.6154181999999997 0.41090377 1.0000\n Cu Cu6 1.0 0.59222918 0.8748931999999999 0.2368738300000001 1.0000\n Cu Cu7 1.0 0.15407518000000017 0.6704719199999998 0.9368378300000003 1.0000\n Cu Cu8 1.0 0.8459248199999997 0.32952807999999983 0.06316217 1.0000\n P P1 1.0 0.9995742400000002 0.7840751800000002 0.5790266900000003 1.0000\n P P2 1.0 0.37124081 0.26398103 0.15086847000000006 1.0000\n P P3 1.0 0.6287591900000001 0.7360189700000002 0.8491315300000003 1.0000\n P P4 1.0 0.0004257599999999908 0.2159248199999999 0.42097331 1.0000\n O O1 1.0 0.51290872 0.5840446999999998 0.6660953600000002 1.0000\n O O2 1.0 0.34538333000000004 0.07254530999999999 0.19124221000000005 1.0000\n O O3 1.0 0.13180264 0.30040611 0.027712520000000008 1.0000\n O O4 1.0 0.4870912799999999 0.4159552999999998 0.3339046400000001 1.0000\n O O5 1.0 0.65461667 0.92745469 0.80875779 1.0000\n O O6 1.0 0.14945144000000007 0.7798231500000001 0.46449617000000015 1.0000\n O O7 1.0 0.30030069 0.7272547400000001 0.2039477500000001 1.0000\n O O8 1.0 0.69969931 0.2727452599999998 0.79605225 1.0000\n O O9 1.0 0.003555239999999984 0.6217672 0.67150388 1.0000\n O O10 1.0 0.7488397499999999 0.79638773 0.46488683 1.0000\n O O11 1.0 0.86819736 0.6995938900000002 0.9722874800000003 1.0000\n O O12 1.0 0.8505485600000001 0.22017685 0.53550383 1.0000\n O O13 1.0 0.11783575999999982 0.9662123699999997 0.73916816 1.0000\n O O14 1.0 0.99644476 0.3782328 0.32849612 1.0000\n O O15 1.0 0.47731769000000046 0.72636803 0.9614184800000003 1.0000\n O O16 1.0 0.88216424 0.03378763 0.26083184 1.0000\n O O17 1.0 0.2511602500000001 0.20361227000000007 0.5351131700000002 1.0000\n O O18 1.0 0.52268231 0.27363197 0.03858152 1.0000\n Dy Dy1 1.0 0.8908159112000003 0.2638002922 0.47836970204000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5cf93009-118f-4880-a31f-c883f42294cf", "mp_id": "mp-673174", "action_prompt": "Insert a Cf atom in the line between atoms at indices 26 and 31, and the inserted atom must be 2.11 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe24N9\n_chemical_formula_sum \"Fe24 N9\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe24N9Cf\n_chemical_formula_sum \"Fe24 N9 Cf1\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n Cf Cf1 1.0 0.6581294399999998 0.34187056000000005 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b93e83f-ad0a-4a59-b82c-abde5af6e986", "mp_id": "mp-637030", "action_prompt": "Insert a Bh atom in the line between atoms at indices 0 and 9, and the inserted atom must be 13.50 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Al6Si4Pt\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Al6Si4PtBh\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1 Bh1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Bh Bh1 1.0 0.6980962279999998 0.6980962280000002 0.6980962279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8f5622f-5212-4e46-9b27-4eafcd87a9d7", "mp_id": "mp-753244", "action_prompt": "Insert a Zr atom in the line between atoms at indices 23 and 4, and the inserted atom must be 4.13 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4F18\n_chemical_formula_sum \"Li2 Mn4 F18\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4F18Zr\n_chemical_formula_sum \"Li2 Mn4 F18 Zr1\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n Zr Zr1 1.0 0.5854315980000002 0.22734707800000006 0.6281459880000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48f014f8-efe6-4383-a7f9-675762f26e57", "mp_id": "mp-3347425", "action_prompt": "Insert a Pm atom in the line between atoms at indices 10 and 8, and the inserted atom must be 2.66 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na9Li3Mg3Cl18\n_chemical_formula_sum \"Na9 Li3 Mg3 Cl18\"\n_cell_length_a 11.90235993\n_cell_length_b 11.90235993\n_cell_length_c 6.28689806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16666667 0.33333333 0.3333333300000001 1.0000\n Na Na2 1.0 0.6666666699999999 0.8333333299999999 0.3333333300000001 1.0000\n Na Na3 1.0 0.8333333299999999 0.16666666999999996 0.6666666700000001 1.0000\n Na Na4 1.0 0.8333333299999999 0.66666667 0.6666666700000001 1.0000\n Na Na5 1.0 0.3333333299999999 0.16666666999999996 0.6666666700000001 1.0000\n Na Na6 1.0 0.49999999999999983 0.4999999999999998 0.0 1.0000\n Na Na7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na8 1.0 3.7311021718536e-17 0.4999999999999998 0.0 1.0000\n Na Na9 1.0 0.16666666999999988 0.8333333299999999 0.3333333300000001 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.66666667 0.33333333 0.3333333300000001 1.0000\n Li Li3 1.0 0.33333333 0.66666667 0.6666666700000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.66666667 0.33333333 0.83333333 1.0000\n Mg Mg3 1.0 0.33333333 0.66666667 0.16666667000000002 1.0000\n Cl Cl1 1.0 0.09600057 0.19200115 0.72908041 1.0000\n Cl Cl2 1.0 0.5253344799999999 0.7626672399999997 0.93758626 1.0000\n Cl Cl3 1.0 0.90399943 0.09600057 0.27091959000000004 1.0000\n Cl Cl4 1.0 0.8079988499999999 0.90399943 0.72908041 1.0000\n Cl Cl5 1.0 0.7626672399999999 0.23733276 0.06241374 1.0000\n Cl Cl6 1.0 0.23733275999999998 0.47466552 0.93758626 1.0000\n Cl Cl7 1.0 0.7626672399999999 0.52533448 0.06241374 1.0000\n Cl Cl8 1.0 0.19200115 0.09600057 0.27091959000000004 1.0000\n Cl Cl9 1.0 0.5706661 0.4293339 0.6042529200000001 1.0000\n Cl Cl10 1.0 0.47466551999999995 0.23733276 0.06241374 1.0000\n Cl Cl11 1.0 0.4293339 0.5706661 0.39574708000000003 1.0000\n Cl Cl12 1.0 0.90399943 0.8079988499999999 0.27091959000000004 1.0000\n Cl Cl13 1.0 0.4293339 0.85866782 0.39574708000000003 1.0000\n Cl Cl14 1.0 0.8586678199999999 0.4293339 0.6042529200000001 1.0000\n Cl Cl15 1.0 0.23733275999999986 0.7626672399999997 0.93758626 1.0000\n Cl Cl16 1.0 0.14133218 0.5706661 0.39574708000000003 1.0000\n Cl Cl17 1.0 0.09600056999999998 0.90399943 0.72908041 1.0000\n Cl Cl18 1.0 0.5706661 0.14133218 0.6042529200000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na9Li3Mg3Cl18Pm\n_chemical_formula_sum \"Na9 Li3 Mg3 Cl18 Pm1\"\n_cell_length_a 11.90235993\n_cell_length_b 11.90235993\n_cell_length_c 6.28689806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16666667 0.33333333 0.3333333300000001 1.0000\n Na Na2 1.0 0.6666666699999999 0.8333333299999999 0.3333333300000001 1.0000\n Na Na3 1.0 0.8333333299999999 0.16666666999999996 0.6666666700000001 1.0000\n Na Na4 1.0 0.8333333299999999 0.66666667 0.6666666700000001 1.0000\n Na Na5 1.0 0.3333333299999999 0.16666666999999996 0.6666666700000001 1.0000\n Na Na6 1.0 0.49999999999999983 0.4999999999999998 0.0 1.0000\n Na Na7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na8 1.0 3.7311021718536e-17 0.4999999999999998 0.0 1.0000\n Na Na9 1.0 0.16666666999999988 0.8333333299999999 0.3333333300000001 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.66666667 0.33333333 0.3333333300000001 1.0000\n Li Li3 1.0 0.33333333 0.66666667 0.6666666700000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.66666667 0.33333333 0.83333333 1.0000\n Mg Mg3 1.0 0.33333333 0.66666667 0.16666667000000002 1.0000\n Cl Cl1 1.0 0.09600057 0.19200115 0.72908041 1.0000\n Cl Cl2 1.0 0.5253344799999999 0.7626672399999997 0.93758626 1.0000\n Cl Cl3 1.0 0.90399943 0.09600057 0.27091959000000004 1.0000\n Cl Cl4 1.0 0.8079988499999999 0.90399943 0.72908041 1.0000\n Cl Cl5 1.0 0.7626672399999999 0.23733276 0.06241374 1.0000\n Cl Cl6 1.0 0.23733275999999998 0.47466552 0.93758626 1.0000\n Cl Cl7 1.0 0.7626672399999999 0.52533448 0.06241374 1.0000\n Cl Cl8 1.0 0.19200115 0.09600057 0.27091959000000004 1.0000\n Cl Cl9 1.0 0.5706661 0.4293339 0.6042529200000001 1.0000\n Cl Cl10 1.0 0.47466551999999995 0.23733276 0.06241374 1.0000\n Cl Cl11 1.0 0.4293339 0.5706661 0.39574708000000003 1.0000\n Cl Cl12 1.0 0.90399943 0.8079988499999999 0.27091959000000004 1.0000\n Cl Cl13 1.0 0.4293339 0.85866782 0.39574708000000003 1.0000\n Cl Cl14 1.0 0.8586678199999999 0.4293339 0.6042529200000001 1.0000\n Cl Cl15 1.0 0.23733275999999986 0.7626672399999997 0.93758626 1.0000\n Cl Cl16 1.0 0.14133218 0.5706661 0.39574708000000003 1.0000\n Cl Cl17 1.0 0.09600056999999998 0.90399943 0.72908041 1.0000\n Cl Cl18 1.0 0.5706661 0.14133218 0.6042529200000001 1.0000\n Pm Pm1 1.0 0.53766667 0.46233333 0.3333333300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0130aa03-98b4-42e0-b81b-f3dafb7f1c91", "mp_id": "mp-2824", "action_prompt": "Insert a Ir atom in the line between atoms at indices 6 and 8, and the inserted atom must be 0.60 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Pd8\n_chemical_formula_sum \"Al4 Pd8\"\n_cell_length_a 4.07169292\n_cell_length_b 5.41975902\n_cell_length_c 7.81286848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.75 0.30539885 0.3948673 1.0000\n Al Al2 1.0 0.25 0.69460115 0.6051327 1.0000\n Al Al3 1.0 0.75 0.80539885 0.1051327 1.0000\n Al Al4 1.0 0.25 0.19460115 0.8948673000000004 1.0000\n Pd Pd1 1.0 0.75 0.9574466 0.78824116 1.0000\n Pd Pd2 1.0 0.25 0.0425534 0.21175884 1.0000\n Pd Pd3 1.0 0.75 0.4574456 0.71175884 1.0000\n Pd Pd4 1.0 0.25 0.5425534 0.28824116 1.0000\n Pd Pd5 1.0 0.75 0.83421493 0.43387338 1.0000\n Pd Pd6 1.0 0.25 0.16578507 0.56612662 1.0000\n Pd Pd7 1.0 0.75 0.33421493 0.06612662000000002 1.0000\n Pd Pd8 1.0 0.25 0.66578507 0.9338733800000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Pd8Ir\n_chemical_formula_sum \"Al4 Pd8 Ir1\"\n_cell_length_a 4.07169292\n_cell_length_b 5.41975902\n_cell_length_c 7.81286848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.75 0.30539885 0.3948673 1.0000\n Al Al2 1.0 0.25 0.69460115 0.6051327 1.0000\n Al Al3 1.0 0.75 0.80539885 0.1051327 1.0000\n Al Al4 1.0 0.25 0.19460115 0.8948673000000004 1.0000\n Pd Pd1 1.0 0.75 0.9574466 0.78824116 1.0000\n Pd Pd2 1.0 0.25 0.0425534 0.21175884 1.0000\n Pd Pd3 1.0 0.75 0.4574456 0.71175884 1.0000\n Pd Pd4 1.0 0.25 0.5425534 0.28824116 1.0000\n Pd Pd5 1.0 0.75 0.83421493 0.43387338 1.0000\n Pd Pd6 1.0 0.25 0.16578507 0.56612662 1.0000\n Pd Pd7 1.0 0.75 0.33421493 0.06612662000000002 1.0000\n Pd Pd8 1.0 0.25 0.66578507 0.9338733800000003 1.0000\n Ir Ir1 1.0 0.75 0.53317623533 0.65590386254 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "858bc025-e78e-46c9-84c1-809e380b7c3e", "mp_id": "mp-1189263", "action_prompt": "Insert a V atom in the line between atoms at indices 8 and 13, and the inserted atom must be 3.96 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2N4O12\n_chemical_formula_sum \"Pd2 N4 O12\"\n_cell_length_a 4.909907\n_cell_length_b 6.199307\n_cell_length_c 8.2597514\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.00392722000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 4.522379037424361e-17 0.49999999999999994 0.4999999999999998 1.0000\n N N1 1.0 0.718763 0.315323 0.1758329999999999 1.0000\n N N2 1.0 0.718763 0.184677 0.675833 1.0000\n N N3 1.0 0.2812370000000001 0.6846770000000001 0.824167 1.0000\n N N4 1.0 0.28123700000000007 0.815323 0.32416699999999987 1.0000\n O O1 1.0 0.69039 0.19108700000000003 0.046274999999999976 1.0000\n O O2 1.0 0.6903899999999998 0.308913 0.5462749999999996 1.0000\n O O3 1.0 0.3096099999999999 0.808913 0.9537249999999997 1.0000\n O O4 1.0 0.30961000000000005 0.691087 0.453725 1.0000\n O O5 1.0 0.9657900000000001 0.313453 0.290867 1.0000\n O O6 1.0 0.9657899999999999 0.186547 0.7908669999999997 1.0000\n O O7 1.0 0.03421000000000001 0.686547 0.709133 1.0000\n O O8 1.0 0.03420999999999994 0.8134530000000001 0.20913299999999993 1.0000\n O O9 1.0 0.517713 0.426229 0.18463999999999992 1.0000\n O O10 1.0 0.5177129999999999 0.073771 0.6846399999999997 1.0000\n O O11 1.0 0.4822869999999999 0.5737710000000001 0.8153599999999998 1.0000\n O O12 1.0 0.482287 0.926229 0.31536 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2N4O12V\n_chemical_formula_sum \"Pd2 N4 O12 V1\"\n_cell_length_a 4.909907\n_cell_length_b 6.199307\n_cell_length_c 8.2597514\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.00392722000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 4.522379037424361e-17 0.49999999999999994 0.4999999999999998 1.0000\n N N1 1.0 0.718763 0.315323 0.1758329999999999 1.0000\n N N2 1.0 0.718763 0.184677 0.675833 1.0000\n N N3 1.0 0.2812370000000001 0.6846770000000001 0.824167 1.0000\n N N4 1.0 0.28123700000000007 0.815323 0.32416699999999987 1.0000\n O O1 1.0 0.69039 0.19108700000000003 0.046274999999999976 1.0000\n O O2 1.0 0.6903899999999998 0.308913 0.5462749999999996 1.0000\n O O3 1.0 0.3096099999999999 0.808913 0.9537249999999997 1.0000\n O O4 1.0 0.30961000000000005 0.691087 0.453725 1.0000\n O O5 1.0 0.9657900000000001 0.313453 0.290867 1.0000\n O O6 1.0 0.9657899999999999 0.186547 0.7908669999999997 1.0000\n O O7 1.0 0.03421000000000001 0.686547 0.709133 1.0000\n O O8 1.0 0.03420999999999994 0.8134530000000001 0.20913299999999993 1.0000\n O O9 1.0 0.517713 0.426229 0.18463999999999992 1.0000\n O O10 1.0 0.5177129999999999 0.073771 0.6846399999999997 1.0000\n O O11 1.0 0.4822869999999999 0.5737710000000001 0.8153599999999998 1.0000\n O O12 1.0 0.482287 0.926229 0.31536 1.0000\n V V1 1.0 0.1245411999999999 0.81196388 0.4533591759999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d34283b7-36c7-49d8-b77a-87c8e857b556", "mp_id": "mp-1106129", "action_prompt": "Insert a Cu atom in the line between atoms at indices 13 and 7, and the inserted atom must be 2.67 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9\n_chemical_formula_sum \"Bi4 Te2 Br2 O9\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9Cu\n_chemical_formula_sum \"Bi4 Te2 Br2 O9 Cu1\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n Cu Cu1 1.0 0.160549288 0.362549288 0.60183328 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20fb5a71-d038-4785-a566-1488cee3e912", "mp_id": "mp-1043568", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.40 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4P4O20\n_chemical_formula_sum \"Ta4 P4 O20\"\n_cell_length_a 10.39536412\n_cell_length_b 9.10883856\n_cell_length_c 7.12370371\n_cell_angle_alpha 78.59862332999998\n_cell_angle_beta 59.1987915\n_cell_angle_gamma 42.202585170000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8750020000000001 0.379638 0.382966 1.0000\n Ta Ta2 1.0 0.3623930000000001 0.382966 0.37963800000000003 1.0000\n Ta Ta3 1.0 0.8703620000000001 0.374998 0.8876070000000003 1.0000\n Ta Ta4 1.0 0.8670339999999999 0.887607 0.3749980000000001 1.0000\n P P1 1.0 0.029103999999999953 0.5416130000000001 0.9693640000000001 1.0000\n P P2 1.0 0.708387 0.220896 0.79008 1.0000\n P P3 1.0 0.45992000000000005 0.969364 0.541613 1.0000\n P P4 1.0 0.28063600000000005 0.79008 0.220896 1.0000\n O O1 1.0 0.601489 0.721985 0.441949 1.0000\n O O2 1.0 0.659502 0.177365 0.332053 1.0000\n O O3 1.0 0.30865300000000045 0.648412 0.391752 1.0000\n O O4 1.0 0.8080510000000001 0.015421999999999993 0.648511 1.0000\n O O5 1.0 0.2161209999999999 0.10353600000000011 0.7501220000000002 1.0000\n O O6 1.0 0.423636 0.112887 0.37132 1.0000\n O O7 1.0 0.07263499999999998 0.590498 0.41892 1.0000\n O O8 1.0 0.8310800000000002 0.33205299999999993 0.177365 1.0000\n O O9 1.0 0.9179470000000001 0.41891999999999996 0.590498 1.0000\n O O10 1.0 0.14646399999999998 0.033879 0.319779 1.0000\n O O11 1.0 0.23457799999999998 0.441949 0.7219850000000001 1.0000\n O O12 1.0 0.4998780000000001 0.319779 0.033879 1.0000\n O O13 1.0 0.9302210000000001 0.750122 0.103536 1.0000\n O O14 1.0 0.13711300000000004 0.826364 0.157842 1.0000\n O O15 1.0 0.09215800000000003 0.37132 0.11288700000000003 1.0000\n O O16 1.0 0.8786800000000001 0.157842 0.826364 1.0000\n O O17 1.0 0.8582480000000001 0.598817 0.9413470000000002 1.0000\n O O18 1.0 0.6511830000000002 0.391752 0.648412 1.0000\n O O19 1.0 0.528015 0.648511 0.015422000000000003 1.0000\n O O20 1.0 0.6015880000000001 0.9413469999999999 0.598817 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4P4O20P\n_chemical_formula_sum \"Ta4 P5 O20\"\n_cell_length_a 10.39536412\n_cell_length_b 9.10883856\n_cell_length_c 7.12370371\n_cell_angle_alpha 78.59862332999998\n_cell_angle_beta 59.1987915\n_cell_angle_gamma 42.202585170000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8750020000000001 0.379638 0.382966 1.0000\n Ta Ta2 1.0 0.3623930000000001 0.382966 0.37963800000000003 1.0000\n Ta Ta3 1.0 0.8703620000000001 0.374998 0.8876070000000003 1.0000\n Ta Ta4 1.0 0.8670339999999999 0.887607 0.3749980000000001 1.0000\n P P1 1.0 0.029103999999999953 0.5416130000000001 0.9693640000000001 1.0000\n P P2 1.0 0.708387 0.220896 0.79008 1.0000\n P P3 1.0 0.45992000000000005 0.969364 0.541613 1.0000\n P P4 1.0 0.28063600000000005 0.79008 0.220896 1.0000\n O O1 1.0 0.601489 0.721985 0.441949 1.0000\n O O2 1.0 0.659502 0.177365 0.332053 1.0000\n O O3 1.0 0.30865300000000045 0.648412 0.391752 1.0000\n O O4 1.0 0.8080510000000001 0.015421999999999993 0.648511 1.0000\n O O5 1.0 0.2161209999999999 0.10353600000000011 0.7501220000000002 1.0000\n O O6 1.0 0.423636 0.112887 0.37132 1.0000\n O O7 1.0 0.07263499999999998 0.590498 0.41892 1.0000\n O O8 1.0 0.8310800000000002 0.33205299999999993 0.177365 1.0000\n O O9 1.0 0.9179470000000001 0.41891999999999996 0.590498 1.0000\n O O10 1.0 0.14646399999999998 0.033879 0.319779 1.0000\n O O11 1.0 0.23457799999999998 0.441949 0.7219850000000001 1.0000\n O O12 1.0 0.4998780000000001 0.319779 0.033879 1.0000\n O O13 1.0 0.9302210000000001 0.750122 0.103536 1.0000\n O O14 1.0 0.13711300000000004 0.826364 0.157842 1.0000\n O O15 1.0 0.09215800000000003 0.37132 0.11288700000000003 1.0000\n O O16 1.0 0.8786800000000001 0.157842 0.826364 1.0000\n O O17 1.0 0.8582480000000001 0.598817 0.9413470000000002 1.0000\n O O18 1.0 0.6511830000000002 0.391752 0.648412 1.0000\n O O19 1.0 0.528015 0.648511 0.015422000000000003 1.0000\n O O20 1.0 0.6015880000000001 0.9413469999999999 0.598817 1.0000\n P P5 1.0 0.21012617199999992 0.5069503500000001 0.8438748280000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26580f50-d2f2-43d8-9af9-359e7c5f7100", "mp_id": "mp-1043165", "action_prompt": "Insert a Sm atom in the line between atoms at indices 16 and 38, and the inserted atom must be 0.56 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ni4Ge8O24\n_chemical_formula_sum \"Ca4 Ni4 Ge8 O24\"\n_cell_length_a 5.47812896\n_cell_length_b 10.230362419999999\n_cell_length_c 9.05647501\n_cell_angle_alpha 89.99965499\n_cell_angle_beta 90.00086354\n_cell_angle_gamma 105.5279128\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999699999999994 0.500005 0.198312 1.0000\n Ca Ca2 1.0 0.75 0.999998 0.698324 1.0000\n Ca Ca3 1.0 0.750001 0.500001 0.801692 1.0000\n Ca Ca4 1.0 0.25001599999999996 1.0000000000000004e-06 0.301674 1.0000\n Ni Ni1 1.0 0.750017 0.999992 0.089297 1.0000\n Ni Ni2 1.0 0.24998499999999996 1.0999999999999998e-05 0.910702 1.0000\n Ni Ni3 1.0 0.250015 0.499991 0.589272 1.0000\n Ni Ni4 1.0 0.749987 0.500004 0.41072999999999993 1.0000\n Ge Ge1 1.0 0.06506 0.28474 0.901373 1.0000\n Ge Ge2 1.0 0.565062 0.784735 0.40137199999999995 1.0000\n Ge Ge3 1.0 0.4349359999999999 0.715259 0.901366 1.0000\n Ge Ge4 1.0 0.934932 0.215262 0.401369 1.0000\n Ge Ge5 1.0 0.9349409999999999 0.715262 0.098627 1.0000\n Ge Ge6 1.0 0.4349359999999999 0.215262 0.598628 1.0000\n Ge Ge7 1.0 0.565065 0.284742 0.098632 1.0000\n Ge Ge8 1.0 0.06506600000000015 0.7847370000000001 0.598631 1.0000\n O O1 1.0 0.882797 0.359695 0.031004 1.0000\n O O2 1.0 0.382796 0.859694 0.530998 1.0000\n O O3 1.0 0.617206 0.640305 0.030998999999999995 1.0000\n O O4 1.0 0.117202 0.140306 0.530999 1.0000\n O O5 1.0 0.117204 0.640305 0.968998 1.0000\n O O6 1.0 0.617201 0.140306 0.469 1.0000\n O O7 1.0 0.382794 0.359697 0.9689999999999999 1.0000\n O O8 1.0 0.882797 0.859694 0.469 1.0000\n O O9 1.0 0.52408 0.3640360000000001 0.262427 1.0000\n O O10 1.0 0.02409800000000012 0.8640280000000001 0.762431 1.0000\n O O11 1.0 0.975913 0.635961 0.262421 1.0000\n O O12 1.0 0.47589499999999996 0.135964 0.762425 1.0000\n O O13 1.0 0.4759179999999999 0.635963 0.737571 1.0000\n O O14 1.0 0.975902 0.135969 0.237571 1.0000\n O O15 1.0 0.024079999999999997 0.364041 0.737581 1.0000\n O O16 1.0 0.524102 0.864033 0.237573 1.0000\n O O17 1.0 0.9748729999999999 0.10739 0.910021 1.0000\n O O18 1.0 0.474888 0.607385 0.410019 1.0000\n O O19 1.0 0.5251170000000001 0.8926080000000001 0.9100259999999999 1.0000\n O O20 1.0 0.025105999999999993 0.392611 0.410022 1.0000\n O O21 1.0 0.025124000000000035 0.8926120000000001 0.089978 1.0000\n O O22 1.0 0.525112 0.39261200000000007 0.589984 1.0000\n O O23 1.0 0.474883 0.10739300000000002 0.089972 1.0000\n O O24 1.0 0.9748949999999998 0.607389 0.58998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ni4Ge8O24Sm\n_chemical_formula_sum \"Ca4 Ni4 Ge8 O24 Sm1\"\n_cell_length_a 5.47812896\n_cell_length_b 10.230362419999999\n_cell_length_c 9.05647501\n_cell_angle_alpha 89.99965499\n_cell_angle_beta 90.00086354\n_cell_angle_gamma 105.5279128\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999699999999994 0.500005 0.198312 1.0000\n Ca Ca2 1.0 0.75 0.999998 0.698324 1.0000\n Ca Ca3 1.0 0.750001 0.500001 0.801692 1.0000\n Ca Ca4 1.0 0.25001599999999996 1.0000000000000004e-06 0.301674 1.0000\n Ni Ni1 1.0 0.750017 0.999992 0.089297 1.0000\n Ni Ni2 1.0 0.24998499999999996 1.0999999999999998e-05 0.910702 1.0000\n Ni Ni3 1.0 0.250015 0.499991 0.589272 1.0000\n Ni Ni4 1.0 0.749987 0.500004 0.41072999999999993 1.0000\n Ge Ge1 1.0 0.06506 0.28474 0.901373 1.0000\n Ge Ge2 1.0 0.565062 0.784735 0.40137199999999995 1.0000\n Ge Ge3 1.0 0.4349359999999999 0.715259 0.901366 1.0000\n Ge Ge4 1.0 0.934932 0.215262 0.401369 1.0000\n Ge Ge5 1.0 0.9349409999999999 0.715262 0.098627 1.0000\n Ge Ge6 1.0 0.4349359999999999 0.215262 0.598628 1.0000\n Ge Ge7 1.0 0.565065 0.284742 0.098632 1.0000\n Ge Ge8 1.0 0.06506600000000015 0.7847370000000001 0.598631 1.0000\n O O1 1.0 0.882797 0.359695 0.031004 1.0000\n O O2 1.0 0.382796 0.859694 0.530998 1.0000\n O O3 1.0 0.617206 0.640305 0.030998999999999995 1.0000\n O O4 1.0 0.117202 0.140306 0.530999 1.0000\n O O5 1.0 0.117204 0.640305 0.968998 1.0000\n O O6 1.0 0.617201 0.140306 0.469 1.0000\n O O7 1.0 0.382794 0.359697 0.9689999999999999 1.0000\n O O8 1.0 0.882797 0.859694 0.469 1.0000\n O O9 1.0 0.52408 0.3640360000000001 0.262427 1.0000\n O O10 1.0 0.02409800000000012 0.8640280000000001 0.762431 1.0000\n O O11 1.0 0.975913 0.635961 0.262421 1.0000\n O O12 1.0 0.47589499999999996 0.135964 0.762425 1.0000\n O O13 1.0 0.4759179999999999 0.635963 0.737571 1.0000\n O O14 1.0 0.975902 0.135969 0.237571 1.0000\n O O15 1.0 0.024079999999999997 0.364041 0.737581 1.0000\n O O16 1.0 0.524102 0.864033 0.237573 1.0000\n O O17 1.0 0.9748729999999999 0.10739 0.910021 1.0000\n O O18 1.0 0.474888 0.607385 0.410019 1.0000\n O O19 1.0 0.5251170000000001 0.8926080000000001 0.9100259999999999 1.0000\n O O20 1.0 0.025105999999999993 0.392611 0.410022 1.0000\n O O21 1.0 0.025124000000000035 0.8926120000000001 0.089978 1.0000\n O O22 1.0 0.525112 0.39261200000000007 0.589984 1.0000\n O O23 1.0 0.474883 0.10739300000000002 0.089972 1.0000\n O O24 1.0 0.9748949999999998 0.607389 0.58998 1.0000\n Sm Sm1 1.0 0.806517082 0.31251452599999996 0.042031016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a477a74-7148-4fea-bf7f-1eb4b8213323", "mp_id": "mp-1218107", "action_prompt": "Insert a Pa atom in the line between atoms at indices 16 and 18, and the inserted atom must be 2.65 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Pr2Co2Ru2O12\n_chemical_formula_sum \"Sr2 Pr2 Co2 Ru2 O12\"\n_cell_length_a 5.662629\n_cell_length_b 5.612396\n_cell_length_c 9.70411899\n_cell_angle_alpha 54.77886112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.215392 0.24553699999999998 0.24935400000000008 1.0000\n Sr Sr2 1.0 0.7846079999999999 0.24553700000000045 0.749354 1.0000\n Pr Pr1 1.0 0.297673 0.758593 0.751819 1.0000\n Pr Pr2 1.0 0.7023269999999999 0.7585929999999997 0.251819 1.0000\n Co Co1 1.0 0.7540949999999998 0.500166 0.000167 1.0000\n Co Co2 1.0 0.245905 0.5001660000000002 0.500167 1.0000\n Ru Ru1 1.0 0.751928 0.0006170000000000101 0.49977 1.0000\n Ru Ru2 1.0 0.24807199999999996 0.0006169999999996936 0.9997700000000004 1.0000\n O O1 1.0 0.762306 0.32808400000000004 0.257036 1.0000\n O O2 1.0 0.23769399999999993 0.32808399999999976 0.7570360000000003 1.0000\n O O3 1.0 0.729336 0.6925870000000001 0.743139 1.0000\n O O4 1.0 0.270664 0.6925870000000001 0.24313900000000008 1.0000\n O O5 1.0 0.038762 0.15462099999999998 0.543188 1.0000\n O O6 1.0 0.9612379999999998 0.15462099999999998 0.04318800000000002 1.0000\n O O7 1.0 0.474619 0.8250890000000001 0.461977 1.0000\n O O8 1.0 0.525381 0.8250890000000001 0.9619770000000003 1.0000\n O O9 1.0 0.9504559999999997 0.7554800000000002 0.45760700000000015 1.0000\n O O10 1.0 0.04954399999999999 0.7554800000000002 0.9576070000000003 1.0000\n O O11 1.0 0.536952 0.23922499999999997 0.535942 1.0000\n O O12 1.0 0.4630479999999999 0.23922500000000005 0.035942 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Pr2Co2Ru2O12Pa\n_chemical_formula_sum \"Sr2 Pr2 Co2 Ru2 O12 Pa1\"\n_cell_length_a 5.662629\n_cell_length_b 5.612396\n_cell_length_c 9.70411899\n_cell_angle_alpha 54.77886112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.215392 0.24553699999999998 0.24935400000000008 1.0000\n Sr Sr2 1.0 0.7846079999999999 0.24553700000000045 0.749354 1.0000\n Pr Pr1 1.0 0.297673 0.758593 0.751819 1.0000\n Pr Pr2 1.0 0.7023269999999999 0.7585929999999997 0.251819 1.0000\n Co Co1 1.0 0.7540949999999998 0.500166 0.000167 1.0000\n Co Co2 1.0 0.245905 0.5001660000000002 0.500167 1.0000\n Ru Ru1 1.0 0.751928 0.0006170000000000101 0.49977 1.0000\n Ru Ru2 1.0 0.24807199999999996 0.0006169999999996936 0.9997700000000004 1.0000\n O O1 1.0 0.762306 0.32808400000000004 0.257036 1.0000\n O O2 1.0 0.23769399999999993 0.32808399999999976 0.7570360000000003 1.0000\n O O3 1.0 0.729336 0.6925870000000001 0.743139 1.0000\n O O4 1.0 0.270664 0.6925870000000001 0.24313900000000008 1.0000\n O O5 1.0 0.038762 0.15462099999999998 0.543188 1.0000\n O O6 1.0 0.9612379999999998 0.15462099999999998 0.04318800000000002 1.0000\n O O7 1.0 0.474619 0.8250890000000001 0.461977 1.0000\n O O8 1.0 0.525381 0.8250890000000001 0.9619770000000003 1.0000\n O O9 1.0 0.9504559999999997 0.7554800000000002 0.45760700000000015 1.0000\n O O10 1.0 0.04954399999999999 0.7554800000000002 0.9576070000000003 1.0000\n O O11 1.0 0.536952 0.23922499999999997 0.535942 1.0000\n O O12 1.0 0.4630479999999999 0.23922500000000005 0.035942 1.0000\n Pa Pa1 1.0 0.6324714239999999 0.358479905 0.5178466150000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e03097cc-5251-4904-be34-ed5ac818140b", "mp_id": "mp-1104551", "action_prompt": "Insert a Sc atom in the line between atoms at indices 11 and 0, and the inserted atom must be 1.69 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural DyZn12\n_chemical_formula_sum \"Dy1 Zn12\"\n_cell_length_a 6.70345637\n_cell_length_b 6.7034563700000005\n_cell_length_c 6.70345637\n_cell_angle_alpha 98.32478853\n_cell_angle_beta 98.32478853\n_cell_angle_gamma 135.27002648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Zn Zn4 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Zn Zn5 1.0 0.0 0.35380882 0.35380882 1.0000\n Zn Zn6 1.0 0.0 0.64619118 0.64619118 1.0000\n Zn Zn7 1.0 0.64619118 0.0 0.64619118 1.0000\n Zn Zn8 1.0 0.35380881999999997 0.0 0.35380882 1.0000\n Zn Zn9 1.0 0.4999999999999998 0.2832743299999999 0.78327433 1.0000\n Zn Zn10 1.0 0.49999999999999956 0.7167256699999999 0.21672567 1.0000\n Zn Zn11 1.0 0.7167256699999996 0.4999999999999998 0.21672567 1.0000\n Zn Zn12 1.0 0.28327432999999996 0.4999999999999998 0.78327433 1.0000\n", "output": "data_image0\n_chemical_formula_structural DyZn12Sc\n_chemical_formula_sum \"Dy1 Zn12 Sc1\"\n_cell_length_a 6.70345637\n_cell_length_b 6.7034563700000005\n_cell_length_c 6.70345637\n_cell_angle_alpha 98.32478853\n_cell_angle_beta 98.32478853\n_cell_angle_gamma 135.27002648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Zn Zn4 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Zn Zn5 1.0 0.0 0.35380882 0.35380882 1.0000\n Zn Zn6 1.0 0.0 0.64619118 0.64619118 1.0000\n Zn Zn7 1.0 0.64619118 0.0 0.64619118 1.0000\n Zn Zn8 1.0 0.35380881999999997 0.0 0.35380882 1.0000\n Zn Zn9 1.0 0.4999999999999998 0.2832743299999999 0.78327433 1.0000\n Zn Zn10 1.0 0.49999999999999956 0.7167256699999999 0.21672567 1.0000\n Zn Zn11 1.0 0.7167256699999996 0.4999999999999998 0.21672567 1.0000\n Zn Zn12 1.0 0.28327432999999996 0.4999999999999998 0.78327433 1.0000\n Sc Sc1 1.0 0.3368610648999998 0.2349999999999999 0.10186106489999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3bbc1ba-b63b-404e-80f3-6b036e55710e", "mp_id": "mp-1047012", "action_prompt": "Insert a Cf atom in the line between atoms at indices 24 and 10, and the inserted atom must be 1.58 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Nb4Ni2O16\n_chemical_formula_sum \"Ca4 Nb4 Ni2 O16\"\n_cell_length_a 9.95587492\n_cell_length_b 9.95587492\n_cell_length_c 5.48497163\n_cell_angle_alpha 88.82553978000001\n_cell_angle_beta 88.82553978000001\n_cell_angle_gamma 36.90912337999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.891187 0.522815 0.7575460000000002 1.0000\n Ca Ca2 1.0 0.4771849999999999 0.108813 0.742454 1.0000\n Ca Ca3 1.0 0.10881300000000003 0.477185 0.24245400000000003 1.0000\n Ca Ca4 1.0 0.5228149999999999 0.8911870000000001 0.257546 1.0000\n Nb Nb1 1.0 0.04546399999999996 0.735302 0.7549160000000001 1.0000\n Nb Nb2 1.0 0.264698 0.954536 0.745084 1.0000\n Nb Nb3 1.0 0.9545359999999998 0.264698 0.245084 1.0000\n Nb Nb4 1.0 0.7353019999999999 0.045464 0.254916 1.0000\n Ni Ni1 1.0 0.640777 0.359223 0.75 1.0000\n Ni Ni2 1.0 0.35922299999999996 0.640777 0.25 1.0000\n O O1 1.0 0.060512 0.802348 0.093924 1.0000\n O O2 1.0 0.1976519999999999 0.939488 0.406076 1.0000\n O O3 1.0 0.9394879999999999 0.19765200000000002 0.906076 1.0000\n O O4 1.0 0.802348 0.06051200000000001 0.593924 1.0000\n O O5 1.0 0.30205899999999997 0.586312 0.580786 1.0000\n O O6 1.0 0.41368800000000006 0.697941 0.919214 1.0000\n O O7 1.0 0.697941 0.413688 0.41921400000000003 1.0000\n O O8 1.0 0.586312 0.302059 0.080786 1.0000\n O O9 1.0 0.877182 0.760354 0.506816 1.0000\n O O10 1.0 0.239646 0.122818 0.993184 1.0000\n O O11 1.0 0.463956 0.16727799999999998 0.343331 1.0000\n O O12 1.0 0.832722 0.536044 0.156669 1.0000\n O O13 1.0 0.5360439999999999 0.832722 0.656669 1.0000\n O O14 1.0 0.16727799999999995 0.46395600000000004 0.843331 1.0000\n O O15 1.0 0.7603539999999998 0.8771819999999999 0.006816000000000001 1.0000\n O O16 1.0 0.12281800000000001 0.239646 0.49318400000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Nb4Ni2O16Cf\n_chemical_formula_sum \"Ca4 Nb4 Ni2 O16 Cf1\"\n_cell_length_a 9.95587492\n_cell_length_b 9.95587492\n_cell_length_c 5.48497163\n_cell_angle_alpha 88.82553978000001\n_cell_angle_beta 88.82553978000001\n_cell_angle_gamma 36.90912337999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.891187 0.522815 0.7575460000000002 1.0000\n Ca Ca2 1.0 0.4771849999999999 0.108813 0.742454 1.0000\n Ca Ca3 1.0 0.10881300000000003 0.477185 0.24245400000000003 1.0000\n Ca Ca4 1.0 0.5228149999999999 0.8911870000000001 0.257546 1.0000\n Nb Nb1 1.0 0.04546399999999996 0.735302 0.7549160000000001 1.0000\n Nb Nb2 1.0 0.264698 0.954536 0.745084 1.0000\n Nb Nb3 1.0 0.9545359999999998 0.264698 0.245084 1.0000\n Nb Nb4 1.0 0.7353019999999999 0.045464 0.254916 1.0000\n Ni Ni1 1.0 0.640777 0.359223 0.75 1.0000\n Ni Ni2 1.0 0.35922299999999996 0.640777 0.25 1.0000\n O O1 1.0 0.060512 0.802348 0.093924 1.0000\n O O2 1.0 0.1976519999999999 0.939488 0.406076 1.0000\n O O3 1.0 0.9394879999999999 0.19765200000000002 0.906076 1.0000\n O O4 1.0 0.802348 0.06051200000000001 0.593924 1.0000\n O O5 1.0 0.30205899999999997 0.586312 0.580786 1.0000\n O O6 1.0 0.41368800000000006 0.697941 0.919214 1.0000\n O O7 1.0 0.697941 0.413688 0.41921400000000003 1.0000\n O O8 1.0 0.586312 0.302059 0.080786 1.0000\n O O9 1.0 0.877182 0.760354 0.506816 1.0000\n O O10 1.0 0.239646 0.122818 0.993184 1.0000\n O O11 1.0 0.463956 0.16727799999999998 0.343331 1.0000\n O O12 1.0 0.832722 0.536044 0.156669 1.0000\n O O13 1.0 0.5360439999999999 0.832722 0.656669 1.0000\n O O14 1.0 0.16727799999999995 0.46395600000000004 0.843331 1.0000\n O O15 1.0 0.7603539999999998 0.8771819999999999 0.006816000000000001 1.0000\n O O16 1.0 0.12281800000000001 0.239646 0.49318400000000007 1.0000\n Cf Cf1 1.0 0.6140870219999995 0.8615416939999999 0.025021572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f23cfe-a3f6-482d-9c4f-96f3caf2ba75", "mp_id": "mp-1017477", "action_prompt": "Insert a Rh atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.65 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12W2\n_chemical_formula_sum \"La2 Mg12 W2\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12W2Rh\n_chemical_formula_sum \"La2 Mg12 W2 Rh1\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n Rh Rh1 1.0 0.0 0.129395271 0.67991838 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "677ddc53-417b-4ead-bba6-cdc3a249b55b", "mp_id": "mp-1211269", "action_prompt": "Insert a Cr atom in the line between atoms at indices 11 and 19, and the inserted atom must be 6.26 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Al20Ru4\n_chemical_formula_sum \"La2 Al20 Ru4\"\n_cell_length_a 6.86797254\n_cell_length_b 6.86797254\n_cell_length_c 9.16754248\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.01280556000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.87812054 0.12187946 0.75 1.0000\n La La2 1.0 0.12187946000000004 0.87812054 0.25 1.0000\n Al Al1 1.0 0.62172579 0.37827421 0.55193901 1.0000\n Al Al2 1.0 0.37827421 0.6217257900000001 0.44806099 1.0000\n Al Al3 1.0 0.37827421 0.6217257900000001 0.05193901 1.0000\n Al Al4 1.0 0.62172579 0.37827421 0.9480609899999999 1.0000\n Al Al5 1.0 0.22952581 0.22952581 0.4999999999999999 1.0000\n Al Al6 1.0 0.7704741899999998 0.77047419 0.4999999999999999 1.0000\n Al Al7 1.0 0.7704741899999998 0.77047419 0.0 1.0000\n Al Al8 1.0 0.22952581 0.22952581 0.0 1.0000\n Al Al9 1.0 0.83607744 0.16392256 0.10213049000000002 1.0000\n Al Al10 1.0 0.16392256 0.83607744 0.89786951 1.0000\n Al Al11 1.0 0.16392256 0.83607744 0.60213049 1.0000\n Al Al12 1.0 0.83607744 0.16392256 0.39786951 1.0000\n Al Al13 1.0 0.86237627 0.5924224700000001 0.75 1.0000\n Al Al14 1.0 0.13762373000000006 0.40757753 0.25 1.0000\n Al Al15 1.0 0.40757753 0.13762373 0.75 1.0000\n Al Al16 1.0 0.59242247 0.8623762700000002 0.25 1.0000\n Al Al17 1.0 0.22090279000000002 0.48242711 0.75 1.0000\n Al Al18 1.0 0.7790972100000001 0.51757289 0.25 1.0000\n Al Al19 1.0 0.51757289 0.7790972100000002 0.75 1.0000\n Al Al20 1.0 0.48242711 0.22090279 0.25 1.0000\n Ru Ru1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ru Ru2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Al20Ru4Cr\n_chemical_formula_sum \"La2 Al20 Ru4 Cr1\"\n_cell_length_a 6.86797254\n_cell_length_b 6.86797254\n_cell_length_c 9.16754248\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.01280556000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.87812054 0.12187946 0.75 1.0000\n La La2 1.0 0.12187946000000004 0.87812054 0.25 1.0000\n Al Al1 1.0 0.62172579 0.37827421 0.55193901 1.0000\n Al Al2 1.0 0.37827421 0.6217257900000001 0.44806099 1.0000\n Al Al3 1.0 0.37827421 0.6217257900000001 0.05193901 1.0000\n Al Al4 1.0 0.62172579 0.37827421 0.9480609899999999 1.0000\n Al Al5 1.0 0.22952581 0.22952581 0.4999999999999999 1.0000\n Al Al6 1.0 0.7704741899999998 0.77047419 0.4999999999999999 1.0000\n Al Al7 1.0 0.7704741899999998 0.77047419 0.0 1.0000\n Al Al8 1.0 0.22952581 0.22952581 0.0 1.0000\n Al Al9 1.0 0.83607744 0.16392256 0.10213049000000002 1.0000\n Al Al10 1.0 0.16392256 0.83607744 0.89786951 1.0000\n Al Al11 1.0 0.16392256 0.83607744 0.60213049 1.0000\n Al Al12 1.0 0.83607744 0.16392256 0.39786951 1.0000\n Al Al13 1.0 0.86237627 0.5924224700000001 0.75 1.0000\n Al Al14 1.0 0.13762373000000006 0.40757753 0.25 1.0000\n Al Al15 1.0 0.40757753 0.13762373 0.75 1.0000\n Al Al16 1.0 0.59242247 0.8623762700000002 0.25 1.0000\n Al Al17 1.0 0.22090279000000002 0.48242711 0.75 1.0000\n Al Al18 1.0 0.7790972100000001 0.51757289 0.25 1.0000\n Al Al19 1.0 0.51757289 0.7790972100000002 0.75 1.0000\n Al Al20 1.0 0.48242711 0.22090279 0.25 1.0000\n Ru Ru1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ru Ru2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.66036850255 0.57904426815 0.37503881543 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5938a58e-b768-4fbc-a11d-5e344a53d851", "mp_id": "mp-1246779", "action_prompt": "Insert a Rf atom in the line between atoms at indices 4 and 3, and the inserted atom must be 0.46 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Hf4N12\n_chemical_formula_sum \"Ba10 Hf4 N12\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Hf4N12Rf\n_chemical_formula_sum \"Ba10 Hf4 N12 Rf1\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n Rf Rf1 1.0 0.28468320799999997 0.12771509599999997 0.6814269919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f501455-c4c3-4a70-ba57-559b74e8ce70", "mp_id": "mp-731924", "action_prompt": "Insert a Sg atom in the line between atoms at indices 14 and 9, and the inserted atom must be 3.99 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4H20N4O24\n_chemical_formula_sum \"V4 P4 H20 N4 O24\"\n_cell_length_a 6.879497\n_cell_length_b 9.163433\n_cell_length_c 9.663734\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47249199999999997 0.509775 0.020618 1.0000\n V V2 1.0 0.527508 0.490225 0.520618 1.0000\n V V3 1.0 0.027508 0.509775 0.520618 1.0000\n V V4 1.0 0.972492 0.490225 0.020618 1.0000\n P P1 1.0 0.205855 0.796181 0.953349 1.0000\n P P2 1.0 0.794145 0.203819 0.45334900000000006 1.0000\n P P3 1.0 0.294145 0.796181 0.45334900000000006 1.0000\n P P4 1.0 0.705855 0.203819 0.953349 1.0000\n H H1 1.0 0.851352 0.836742 0.737511 1.0000\n H H2 1.0 0.148648 0.163258 0.237511 1.0000\n H H3 1.0 0.648648 0.836742 0.237511 1.0000\n H H4 1.0 0.35135199999999994 0.163258 0.737511 1.0000\n H H5 1.0 0.6670319999999997 0.890925 0.8374860000000001 1.0000\n H H6 1.0 0.332968 0.109075 0.337486 1.0000\n H H7 1.0 0.8329679999999997 0.890925 0.337486 1.0000\n H H8 1.0 0.167032 0.109075 0.8374860000000001 1.0000\n H H9 1.0 0.6753249999999998 0.758791 0.391343 1.0000\n H H10 1.0 0.3246749999999999 0.24120899999999998 0.891343 1.0000\n H H11 1.0 0.8246749999999997 0.758791 0.891343 1.0000\n H H12 1.0 0.17532499999999995 0.24120899999999998 0.391343 1.0000\n H H13 1.0 0.6624879999999996 0.720876 0.767256 1.0000\n H H14 1.0 0.337512 0.27912400000000004 0.267256 1.0000\n H H15 1.0 0.8375119999999998 0.720876 0.267256 1.0000\n H H16 1.0 0.162488 0.27912400000000004 0.767256 1.0000\n H H17 1.0 0.258298 0.887212 0.163609 1.0000\n H H18 1.0 0.741702 0.112788 0.663609 1.0000\n H H19 1.0 0.241702 0.887212 0.663609 1.0000\n H H20 1.0 0.758298 0.112788 0.163609 1.0000\n N N1 1.0 0.748344 0.802297 0.807259 1.0000\n N N2 1.0 0.251656 0.197703 0.307259 1.0000\n N N3 1.0 0.751656 0.802297 0.307259 1.0000\n N N4 1.0 0.24834399999999993 0.197703 0.807259 1.0000\n O O1 1.0 0.219036 0.454167 0.9679129999999999 1.0000\n O O2 1.0 0.7809639999999998 0.545833 0.467913 1.0000\n O O3 1.0 0.28096399999999994 0.454167 0.467913 1.0000\n O O4 1.0 0.7190359999999997 0.545833 0.9679129999999999 1.0000\n O O5 1.0 0.02613 0.700302 0.994319 1.0000\n O O6 1.0 0.9738699999999997 0.299698 0.494319 1.0000\n O O7 1.0 0.47386999999999985 0.700302 0.494319 1.0000\n O O8 1.0 0.52613 0.299698 0.994319 1.0000\n O O9 1.0 0.396206 0.704405 0.958612 1.0000\n O O10 1.0 0.603794 0.295595 0.458612 1.0000\n O O11 1.0 0.10379399999999997 0.704405 0.458612 1.0000\n O O12 1.0 0.8962059999999998 0.295595 0.958612 1.0000\n O O13 1.0 0.222183 0.920578 0.066173 1.0000\n O O14 1.0 0.777817 0.079422 0.566173 1.0000\n O O15 1.0 0.2778169999999999 0.920578 0.566173 1.0000\n O O16 1.0 0.722183 0.079422 0.066173 1.0000\n O O17 1.0 0.47057 0.519596 0.188886 1.0000\n O O18 1.0 0.5294299999999998 0.480404 0.688886 1.0000\n O O19 1.0 0.02942999999999999 0.519596 0.688886 1.0000\n O O20 1.0 0.97057 0.480404 0.188886 1.0000\n O O21 1.0 0.172173 0.871446 0.816107 1.0000\n O O22 1.0 0.8278269999999999 0.128554 0.316107 1.0000\n O O23 1.0 0.327827 0.871446 0.316107 1.0000\n O O24 1.0 0.6721729999999997 0.128554 0.816107 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4H20N4O24Sg\n_chemical_formula_sum \"V4 P4 H20 N4 O24 Sg1\"\n_cell_length_a 6.879497\n_cell_length_b 9.163433\n_cell_length_c 9.663734\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47249199999999997 0.509775 0.020618 1.0000\n V V2 1.0 0.527508 0.490225 0.520618 1.0000\n V V3 1.0 0.027508 0.509775 0.520618 1.0000\n V V4 1.0 0.972492 0.490225 0.020618 1.0000\n P P1 1.0 0.205855 0.796181 0.953349 1.0000\n P P2 1.0 0.794145 0.203819 0.45334900000000006 1.0000\n P P3 1.0 0.294145 0.796181 0.45334900000000006 1.0000\n P P4 1.0 0.705855 0.203819 0.953349 1.0000\n H H1 1.0 0.851352 0.836742 0.737511 1.0000\n H H2 1.0 0.148648 0.163258 0.237511 1.0000\n H H3 1.0 0.648648 0.836742 0.237511 1.0000\n H H4 1.0 0.35135199999999994 0.163258 0.737511 1.0000\n H H5 1.0 0.6670319999999997 0.890925 0.8374860000000001 1.0000\n H H6 1.0 0.332968 0.109075 0.337486 1.0000\n H H7 1.0 0.8329679999999997 0.890925 0.337486 1.0000\n H H8 1.0 0.167032 0.109075 0.8374860000000001 1.0000\n H H9 1.0 0.6753249999999998 0.758791 0.391343 1.0000\n H H10 1.0 0.3246749999999999 0.24120899999999998 0.891343 1.0000\n H H11 1.0 0.8246749999999997 0.758791 0.891343 1.0000\n H H12 1.0 0.17532499999999995 0.24120899999999998 0.391343 1.0000\n H H13 1.0 0.6624879999999996 0.720876 0.767256 1.0000\n H H14 1.0 0.337512 0.27912400000000004 0.267256 1.0000\n H H15 1.0 0.8375119999999998 0.720876 0.267256 1.0000\n H H16 1.0 0.162488 0.27912400000000004 0.767256 1.0000\n H H17 1.0 0.258298 0.887212 0.163609 1.0000\n H H18 1.0 0.741702 0.112788 0.663609 1.0000\n H H19 1.0 0.241702 0.887212 0.663609 1.0000\n H H20 1.0 0.758298 0.112788 0.163609 1.0000\n N N1 1.0 0.748344 0.802297 0.807259 1.0000\n N N2 1.0 0.251656 0.197703 0.307259 1.0000\n N N3 1.0 0.751656 0.802297 0.307259 1.0000\n N N4 1.0 0.24834399999999993 0.197703 0.807259 1.0000\n O O1 1.0 0.219036 0.454167 0.9679129999999999 1.0000\n O O2 1.0 0.7809639999999998 0.545833 0.467913 1.0000\n O O3 1.0 0.28096399999999994 0.454167 0.467913 1.0000\n O O4 1.0 0.7190359999999997 0.545833 0.9679129999999999 1.0000\n O O5 1.0 0.02613 0.700302 0.994319 1.0000\n O O6 1.0 0.9738699999999997 0.299698 0.494319 1.0000\n O O7 1.0 0.47386999999999985 0.700302 0.494319 1.0000\n O O8 1.0 0.52613 0.299698 0.994319 1.0000\n O O9 1.0 0.396206 0.704405 0.958612 1.0000\n O O10 1.0 0.603794 0.295595 0.458612 1.0000\n O O11 1.0 0.10379399999999997 0.704405 0.458612 1.0000\n O O12 1.0 0.8962059999999998 0.295595 0.958612 1.0000\n O O13 1.0 0.222183 0.920578 0.066173 1.0000\n O O14 1.0 0.777817 0.079422 0.566173 1.0000\n O O15 1.0 0.2778169999999999 0.920578 0.566173 1.0000\n O O16 1.0 0.722183 0.079422 0.066173 1.0000\n O O17 1.0 0.47057 0.519596 0.188886 1.0000\n O O18 1.0 0.5294299999999998 0.480404 0.688886 1.0000\n O O19 1.0 0.02942999999999999 0.519596 0.688886 1.0000\n O O20 1.0 0.97057 0.480404 0.188886 1.0000\n O O21 1.0 0.172173 0.871446 0.816107 1.0000\n O O22 1.0 0.8278269999999999 0.128554 0.316107 1.0000\n O O23 1.0 0.327827 0.871446 0.316107 1.0000\n O O24 1.0 0.6721729999999997 0.128554 0.816107 1.0000\n Sg Sg1 1.0 0.5003884799999998 0.537278838 0.28889814999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6d5588d-24de-45ce-838c-fc130c7f6b37", "mp_id": "mp-722271", "action_prompt": "Insert a Rh atom in the line between atoms at indices 15 and 8, and the inserted atom must be 1.76 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural H28Ru2S4N8O12\n_chemical_formula_sum \"H28 Ru2 S4 N8 O12\"\n_cell_length_a 7.091792\n_cell_length_b 6.315075\n_cell_length_c 11.76688332\n_cell_angle_alpha 65.59141609\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.117014 0.7060299999999999 0.230122 1.0000\n H H2 1.0 0.888003 0.6838299999999998 0.22975199999999996 1.0000\n H H3 1.0 0.539004 0.77699 0.088197 1.0000\n H H4 1.0 0.717057 0.3390390000000001 0.5226439999999999 1.0000\n H H5 1.0 0.607246 0.183699 0.65583 1.0000\n H H6 1.0 0.023362 0.545482 0.16689499999999996 1.0000\n H H7 1.0 0.523362 0.4545179999999999 0.333105 1.0000\n H H8 1.0 0.303044 0.913079 0.8815049999999999 1.0000\n H H9 1.0 0.803044 0.08692100000000008 0.6184949999999999 1.0000\n H H10 1.0 0.039004 0.22300999999999999 0.4118029999999999 1.0000\n H H11 1.0 0.388003 0.31617000000000006 0.270248 1.0000\n H H12 1.0 0.107246 0.8163010000000002 0.8441699999999999 1.0000\n H H13 1.0 0.617014 0.29397 0.26987799999999995 1.0000\n H H14 1.0 0.21705699999999997 0.6609609999999999 0.977356 1.0000\n H H15 1.0 0.7829429999999998 0.3390389999999999 0.022644 1.0000\n H H16 1.0 0.382986 0.7060299999999999 0.7301219999999999 1.0000\n H H17 1.0 0.892754 0.183699 0.15583 1.0000\n H H18 1.0 0.6119969999999999 0.6838299999999999 0.729752 1.0000\n H H19 1.0 0.960996 0.7769900000000001 0.588197 1.0000\n H H20 1.0 0.19695599999999996 0.913079 0.381505 1.0000\n H H21 1.0 0.696956 0.086921 0.118495 1.0000\n H H22 1.0 0.476638 0.5454820000000001 0.666895 1.0000\n H H23 1.0 0.976638 0.4545179999999998 0.833105 1.0000\n H H24 1.0 0.39275399999999994 0.816301 0.34417 1.0000\n H H25 1.0 0.282943 0.660961 0.477356 1.0000\n H H26 1.0 0.460996 0.22301000000000012 0.9118029999999999 1.0000\n H H27 1.0 0.111997 0.31617000000000006 0.770248 1.0000\n H H28 1.0 0.882986 0.29397 0.769878 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.743815 0.860614 0.9368419999999998 1.0000\n S S2 1.0 0.243815 0.139386 0.563158 1.0000\n S S3 1.0 0.756185 0.860614 0.436842 1.0000\n S S4 1.0 0.256185 0.139386 0.063158 1.0000\n N N1 1.0 0.0063360000000000005 0.698781 0.176261 1.0000\n N N2 1.0 0.679675 0.1731780000000001 0.5826859999999999 1.0000\n N N3 1.0 0.506336 0.301219 0.323739 1.0000\n N N4 1.0 0.179675 0.8268219999999998 0.9173139999999999 1.0000\n N N5 1.0 0.820325 0.173178 0.082686 1.0000\n N N6 1.0 0.493664 0.6987810000000001 0.6762609999999999 1.0000\n N N7 1.0 0.320325 0.8268219999999998 0.41731399999999996 1.0000\n N N8 1.0 0.993664 0.3012190000000001 0.8237389999999999 1.0000\n O O1 1.0 0.286123 0.293212 0.627637 1.0000\n O O2 1.0 0.6007729999999999 0.04389100000000002 0.8640729999999999 1.0000\n O O3 1.0 0.621312 0.681306 0.05836 1.0000\n O O4 1.0 0.121312 0.318694 0.4416399999999999 1.0000\n O O5 1.0 0.100773 0.9561089999999997 0.6359269999999999 1.0000\n O O6 1.0 0.786123 0.706788 0.8723629999999999 1.0000\n O O7 1.0 0.213877 0.293212 0.127637 1.0000\n O O8 1.0 0.899227 0.04389100000000002 0.3640729999999999 1.0000\n O O9 1.0 0.878688 0.681306 0.55836 1.0000\n O O10 1.0 0.378688 0.318694 0.94164 1.0000\n O O11 1.0 0.399227 0.9561089999999997 0.135927 1.0000\n O O12 1.0 0.713877 0.706788 0.37236299999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural H28Ru2S4N8O12Rh\n_chemical_formula_sum \"H28 Ru2 S4 N8 O12 Rh1\"\n_cell_length_a 7.091792\n_cell_length_b 6.315075\n_cell_length_c 11.76688332\n_cell_angle_alpha 65.59141609\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.117014 0.7060299999999999 0.230122 1.0000\n H H2 1.0 0.888003 0.6838299999999998 0.22975199999999996 1.0000\n H H3 1.0 0.539004 0.77699 0.088197 1.0000\n H H4 1.0 0.717057 0.3390390000000001 0.5226439999999999 1.0000\n H H5 1.0 0.607246 0.183699 0.65583 1.0000\n H H6 1.0 0.023362 0.545482 0.16689499999999996 1.0000\n H H7 1.0 0.523362 0.4545179999999999 0.333105 1.0000\n H H8 1.0 0.303044 0.913079 0.8815049999999999 1.0000\n H H9 1.0 0.803044 0.08692100000000008 0.6184949999999999 1.0000\n H H10 1.0 0.039004 0.22300999999999999 0.4118029999999999 1.0000\n H H11 1.0 0.388003 0.31617000000000006 0.270248 1.0000\n H H12 1.0 0.107246 0.8163010000000002 0.8441699999999999 1.0000\n H H13 1.0 0.617014 0.29397 0.26987799999999995 1.0000\n H H14 1.0 0.21705699999999997 0.6609609999999999 0.977356 1.0000\n H H15 1.0 0.7829429999999998 0.3390389999999999 0.022644 1.0000\n H H16 1.0 0.382986 0.7060299999999999 0.7301219999999999 1.0000\n H H17 1.0 0.892754 0.183699 0.15583 1.0000\n H H18 1.0 0.6119969999999999 0.6838299999999999 0.729752 1.0000\n H H19 1.0 0.960996 0.7769900000000001 0.588197 1.0000\n H H20 1.0 0.19695599999999996 0.913079 0.381505 1.0000\n H H21 1.0 0.696956 0.086921 0.118495 1.0000\n H H22 1.0 0.476638 0.5454820000000001 0.666895 1.0000\n H H23 1.0 0.976638 0.4545179999999998 0.833105 1.0000\n H H24 1.0 0.39275399999999994 0.816301 0.34417 1.0000\n H H25 1.0 0.282943 0.660961 0.477356 1.0000\n H H26 1.0 0.460996 0.22301000000000012 0.9118029999999999 1.0000\n H H27 1.0 0.111997 0.31617000000000006 0.770248 1.0000\n H H28 1.0 0.882986 0.29397 0.769878 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.743815 0.860614 0.9368419999999998 1.0000\n S S2 1.0 0.243815 0.139386 0.563158 1.0000\n S S3 1.0 0.756185 0.860614 0.436842 1.0000\n S S4 1.0 0.256185 0.139386 0.063158 1.0000\n N N1 1.0 0.0063360000000000005 0.698781 0.176261 1.0000\n N N2 1.0 0.679675 0.1731780000000001 0.5826859999999999 1.0000\n N N3 1.0 0.506336 0.301219 0.323739 1.0000\n N N4 1.0 0.179675 0.8268219999999998 0.9173139999999999 1.0000\n N N5 1.0 0.820325 0.173178 0.082686 1.0000\n N N6 1.0 0.493664 0.6987810000000001 0.6762609999999999 1.0000\n N N7 1.0 0.320325 0.8268219999999998 0.41731399999999996 1.0000\n N N8 1.0 0.993664 0.3012190000000001 0.8237389999999999 1.0000\n O O1 1.0 0.286123 0.293212 0.627637 1.0000\n O O2 1.0 0.6007729999999999 0.04389100000000002 0.8640729999999999 1.0000\n O O3 1.0 0.621312 0.681306 0.05836 1.0000\n O O4 1.0 0.121312 0.318694 0.4416399999999999 1.0000\n O O5 1.0 0.100773 0.9561089999999997 0.6359269999999999 1.0000\n O O6 1.0 0.786123 0.706788 0.8723629999999999 1.0000\n O O7 1.0 0.213877 0.293212 0.127637 1.0000\n O O8 1.0 0.899227 0.04389100000000002 0.3640729999999999 1.0000\n O O9 1.0 0.878688 0.681306 0.55836 1.0000\n O O10 1.0 0.378688 0.318694 0.94164 1.0000\n O O11 1.0 0.399227 0.9561089999999997 0.135927 1.0000\n O O12 1.0 0.713877 0.706788 0.37236299999999994 1.0000\n Rh Rh1 1.0 0.517824618 0.507296011 0.6942897329999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "306b511f-327d-49d4-b772-b53a6609f0ae", "mp_id": "mp-757164", "action_prompt": "Insert a Po atom in the line between atoms at indices 10 and 13, and the inserted atom must be 0.89 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn2Co2O8\n_chemical_formula_sum \"Li3 Mn2 Co2 O8\"\n_cell_length_a 2.913698\n_cell_length_b 4.99117083\n_cell_length_c 10.06131636\n_cell_angle_alpha 91.12704374\n_cell_angle_beta 91.30901448\n_cell_angle_gamma 90.70872344\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.509702 0.830782 0.22961800000000002 1.0000\n Li Li2 1.0 0.244833 0.918825 0.731731 1.0000\n Li Li3 1.0 0.019785000000000004 0.330351 0.22654400000000005 1.0000\n Mn Mn1 1.0 0.515015 0.491147 0.9929530000000001 1.0000\n Mn Mn2 1.0 0.240955 0.258619 0.502403 1.0000\n Co Co1 1.0 0.7394730000000002 0.756162 0.494921 1.0000\n Co Co2 1.0 0.005068 0.995586 0.005587 1.0000\n O O1 1.0 0.9855060000000001 0.666704 0.11224100000000002 1.0000\n O O2 1.0 0.753297 0.078975 0.604039 1.0000\n O O3 1.0 0.7221700000000001 0.42157700000000004 0.393015 1.0000\n O O4 1.0 0.491583 0.8417880000000001 0.904339 1.0000\n O O5 1.0 0.517382 0.157481 0.11292400000000001 1.0000\n O O6 1.0 0.245664 0.602056 0.59406 1.0000\n O O7 1.0 0.229249 0.9250020000000001 0.396364 1.0000\n O O8 1.0 0.031679000000000006 0.307823 0.8997610000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn2Co2O8Po\n_chemical_formula_sum \"Li3 Mn2 Co2 O8 Po1\"\n_cell_length_a 2.913698\n_cell_length_b 4.99117083\n_cell_length_c 10.06131636\n_cell_angle_alpha 91.12704374\n_cell_angle_beta 91.30901448\n_cell_angle_gamma 90.70872344\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.509702 0.830782 0.22961800000000002 1.0000\n Li Li2 1.0 0.244833 0.918825 0.731731 1.0000\n Li Li3 1.0 0.019785000000000004 0.330351 0.22654400000000005 1.0000\n Mn Mn1 1.0 0.515015 0.491147 0.9929530000000001 1.0000\n Mn Mn2 1.0 0.240955 0.258619 0.502403 1.0000\n Co Co1 1.0 0.7394730000000002 0.756162 0.494921 1.0000\n Co Co2 1.0 0.005068 0.995586 0.005587 1.0000\n O O1 1.0 0.9855060000000001 0.666704 0.11224100000000002 1.0000\n O O2 1.0 0.753297 0.078975 0.604039 1.0000\n O O3 1.0 0.7221700000000001 0.42157700000000004 0.393015 1.0000\n O O4 1.0 0.491583 0.8417880000000001 0.904339 1.0000\n O O5 1.0 0.517382 0.157481 0.11292400000000001 1.0000\n O O6 1.0 0.245664 0.602056 0.59406 1.0000\n O O7 1.0 0.229249 0.9250020000000001 0.396364 1.0000\n O O8 1.0 0.031679000000000006 0.307823 0.8997610000000001 1.0000\n Po Po1 1.0 0.44646155199999993 0.8561008080000001 0.8169673 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dad2120-7025-48a3-ab54-778d2f903adc", "mp_id": "mp-698711", "action_prompt": "Insert a Fe atom in the line between atoms at indices 31 and 22, and the inserted atom must be 1.16 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr9NdFe5Mo5O30\n_chemical_formula_sum \"Sr9 Nd1 Fe5 Mo5 O30\"\n_cell_length_a 5.637495\n_cell_length_b 9.79783622\n_cell_length_c 12.74655048\n_cell_angle_alpha 74.84030769\n_cell_angle_beta 77.28271922\n_cell_angle_gamma 73.31290808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.3966640000000001 0.06242399999999999 0.14592500000000003 1.0000\n Sr Sr2 1.0 0.6010750000000001 0.44742099999999996 0.349819 1.0000\n Sr Sr3 1.0 0.8007130000000009 0.8494910000000001 0.552527 1.0000\n Sr Sr4 1.0 0.9942630000000002 0.25601599999999985 0.7532620000000002 1.0000\n Sr Sr5 1.0 0.21111900000000003 0.6330219999999999 0.9486020000000003 1.0000\n Sr Sr6 1.0 0.7985310000000001 0.349345 0.046730000000000015 1.0000\n Sr Sr7 1.0 0.0031710000000000032 0.748775 0.248886 1.0000\n Sr Sr8 1.0 0.19935200000000006 0.15222899999999998 0.451611 1.0000\n Sr Sr9 1.0 0.597906 0.959149 0.8439420000000002 1.0000\n Nd Nd1 1.0 0.40827299999999994 0.529361 0.6662580000000001 1.0000\n Fe Fe1 1.0 0.20190000000000008 0.401425 0.197602 1.0000\n Fe Fe2 1.0 0.39810099999999987 0.7976150000000001 0.40076800000000007 1.0000\n Fe Fe3 1.0 0.601255 0.19916099999999998 0.6021600000000001 1.0000\n Fe Fe4 1.0 0.8007819999999999 0.5980219999999999 0.799817 1.0000\n Fe Fe5 1.0 0.398778 0.30146899999999993 0.9009440000000001 1.0000\n Mo Mo1 1.0 0.0022010000000001586 0.9999609999999999 0.997774 1.0000\n Mo Mo2 1.0 0.6023120000000001 0.697045 0.10067000000000001 1.0000\n Mo Mo3 1.0 0.797704 0.10043199999999997 0.30365400000000003 1.0000\n Mo Mo4 1.0 0.9995880000000004 0.5021669999999999 0.499016 1.0000\n Mo Mo5 1.0 0.20025699999999994 0.898177 0.6969860000000001 1.0000\n O O1 1.0 0.29404600000000003 0.34975799999999996 0.05105600000000001 1.0000\n O O2 1.0 0.5037190000000001 0.7484289999999999 0.2467930000000001 1.0000\n O O3 1.0 0.6950940000000001 0.15480399999999994 0.4512920000000002 1.0000\n O O4 1.0 0.8983339999999999 0.551983 0.648594 1.0000\n O O5 1.0 0.11046099999999998 0.942075 0.8435040000000001 1.0000\n O O6 1.0 0.3546379999999999 0.574267 0.14332800000000004 1.0000\n O O7 1.0 0.566984 0.971999 0.345851 1.0000\n O O8 1.0 0.7362180000000004 0.3845089999999999 0.5445900000000001 1.0000\n O O9 1.0 0.9463059999999998 0.775591 0.7408360000000002 1.0000\n O O10 1.0 0.15820799999999982 0.16916799999999999 0.9399180000000004 1.0000\n O O11 1.0 0.33426200000000006 0.874159 0.042790000000000016 1.0000\n O O12 1.0 0.525908 0.269797 0.24569800000000003 1.0000\n O O13 1.0 0.745882 0.6722219999999999 0.439827 1.0000\n O O14 1.0 0.13304299999999988 0.47510899999999995 0.8353760000000002 1.0000\n O O15 1.0 0.9342380000000001 0.07576499999999999 0.641731 1.0000\n O O16 1.0 0.8995270000000002 0.05070199999999999 0.15262600000000004 1.0000\n O O17 1.0 0.09473700000000002 0.4526839999999999 0.34924400000000005 1.0000\n O O18 1.0 0.3042369999999999 0.850913 0.5530040000000002 1.0000\n O O19 1.0 0.493685 0.2639379999999999 0.7436260000000002 1.0000\n O O20 1.0 0.6946900000000005 0.6524519999999999 0.9546880000000002 1.0000\n O O21 1.0 0.865323 0.526171 0.15861900000000004 1.0000\n O O22 1.0 0.07290100000000006 0.9246049999999999 0.36150400000000005 1.0000\n O O23 1.0 0.253372 0.336201 0.557187 1.0000\n O O24 1.0 0.46472300000000016 0.715811 0.750758 1.0000\n O O25 1.0 0.6744600000000002 0.12481699999999993 0.9538870000000003 1.0000\n O O26 1.0 0.8512870000000001 0.8242409999999998 0.057937 1.0000\n O O27 1.0 0.03267199999999999 0.223441 0.262439 1.0000\n O O28 1.0 0.26156400000000013 0.6228539999999999 0.465839 1.0000\n O O29 1.0 0.4474769999999999 0.026524000000000013 0.656277 1.0000\n O O30 1.0 0.6380589999999999 0.43230699999999994 0.8542290000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr9NdFe5Mo5O30Fe\n_chemical_formula_sum \"Sr9 Nd1 Fe6 Mo5 O30\"\n_cell_length_a 5.637495\n_cell_length_b 9.79783622\n_cell_length_c 12.74655048\n_cell_angle_alpha 74.84030769\n_cell_angle_beta 77.28271922\n_cell_angle_gamma 73.31290808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.3966640000000001 0.06242399999999999 0.14592500000000003 1.0000\n Sr Sr2 1.0 0.6010750000000001 0.44742099999999996 0.349819 1.0000\n Sr Sr3 1.0 0.8007130000000009 0.8494910000000001 0.552527 1.0000\n Sr Sr4 1.0 0.9942630000000002 0.25601599999999985 0.7532620000000002 1.0000\n Sr Sr5 1.0 0.21111900000000003 0.6330219999999999 0.9486020000000003 1.0000\n Sr Sr6 1.0 0.7985310000000001 0.349345 0.046730000000000015 1.0000\n Sr Sr7 1.0 0.0031710000000000032 0.748775 0.248886 1.0000\n Sr Sr8 1.0 0.19935200000000006 0.15222899999999998 0.451611 1.0000\n Sr Sr9 1.0 0.597906 0.959149 0.8439420000000002 1.0000\n Nd Nd1 1.0 0.40827299999999994 0.529361 0.6662580000000001 1.0000\n Fe Fe1 1.0 0.20190000000000008 0.401425 0.197602 1.0000\n Fe Fe2 1.0 0.39810099999999987 0.7976150000000001 0.40076800000000007 1.0000\n Fe Fe3 1.0 0.601255 0.19916099999999998 0.6021600000000001 1.0000\n Fe Fe4 1.0 0.8007819999999999 0.5980219999999999 0.799817 1.0000\n Fe Fe5 1.0 0.398778 0.30146899999999993 0.9009440000000001 1.0000\n Mo Mo1 1.0 0.0022010000000001586 0.9999609999999999 0.997774 1.0000\n Mo Mo2 1.0 0.6023120000000001 0.697045 0.10067000000000001 1.0000\n Mo Mo3 1.0 0.797704 0.10043199999999997 0.30365400000000003 1.0000\n Mo Mo4 1.0 0.9995880000000004 0.5021669999999999 0.499016 1.0000\n Mo Mo5 1.0 0.20025699999999994 0.898177 0.6969860000000001 1.0000\n O O1 1.0 0.29404600000000003 0.34975799999999996 0.05105600000000001 1.0000\n O O2 1.0 0.5037190000000001 0.7484289999999999 0.2467930000000001 1.0000\n O O3 1.0 0.6950940000000001 0.15480399999999994 0.4512920000000002 1.0000\n O O4 1.0 0.8983339999999999 0.551983 0.648594 1.0000\n O O5 1.0 0.11046099999999998 0.942075 0.8435040000000001 1.0000\n O O6 1.0 0.3546379999999999 0.574267 0.14332800000000004 1.0000\n O O7 1.0 0.566984 0.971999 0.345851 1.0000\n O O8 1.0 0.7362180000000004 0.3845089999999999 0.5445900000000001 1.0000\n O O9 1.0 0.9463059999999998 0.775591 0.7408360000000002 1.0000\n O O10 1.0 0.15820799999999982 0.16916799999999999 0.9399180000000004 1.0000\n O O11 1.0 0.33426200000000006 0.874159 0.042790000000000016 1.0000\n O O12 1.0 0.525908 0.269797 0.24569800000000003 1.0000\n O O13 1.0 0.745882 0.6722219999999999 0.439827 1.0000\n O O14 1.0 0.13304299999999988 0.47510899999999995 0.8353760000000002 1.0000\n O O15 1.0 0.9342380000000001 0.07576499999999999 0.641731 1.0000\n O O16 1.0 0.8995270000000002 0.05070199999999999 0.15262600000000004 1.0000\n O O17 1.0 0.09473700000000002 0.4526839999999999 0.34924400000000005 1.0000\n O O18 1.0 0.3042369999999999 0.850913 0.5530040000000002 1.0000\n O O19 1.0 0.493685 0.2639379999999999 0.7436260000000002 1.0000\n O O20 1.0 0.6946900000000005 0.6524519999999999 0.9546880000000002 1.0000\n O O21 1.0 0.865323 0.526171 0.15861900000000004 1.0000\n O O22 1.0 0.07290100000000006 0.9246049999999999 0.36150400000000005 1.0000\n O O23 1.0 0.253372 0.336201 0.557187 1.0000\n O O24 1.0 0.46472300000000016 0.715811 0.750758 1.0000\n O O25 1.0 0.6744600000000002 0.12481699999999993 0.9538870000000003 1.0000\n O O26 1.0 0.8512870000000001 0.8242409999999998 0.057937 1.0000\n O O27 1.0 0.03267199999999999 0.223441 0.262439 1.0000\n O O28 1.0 0.26156400000000013 0.6228539999999999 0.465839 1.0000\n O O29 1.0 0.4474769999999999 0.026524000000000013 0.656277 1.0000\n O O30 1.0 0.6380589999999999 0.43230699999999994 0.8542290000000002 1.0000\n Fe Fe6 1.0 0.595443446 0.22253487699999996 0.3301971340000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e8c5920-3271-48fc-b58b-aea796a9a444", "mp_id": "mp-1017129", "action_prompt": "Insert a Bh atom in the line between atoms at indices 1 and 8, and the inserted atom must be 4.04 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Bi2Sb2\n_chemical_formula_sum \"Mg12 Bi2 Sb2\"\n_cell_length_a 5.312534\n_cell_length_b 6.518096\n_cell_length_c 11.369786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.250435 0.41620099999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.749565 0.41620099999999993 1.0000\n Mg Mg3 1.0 0.0 0.754558 0.080304 1.0000\n Mg Mg4 1.0 0.0 0.245442 0.080304 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334531 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.337398 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.750435 0.9162010000000002 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.249565 0.9162010000000002 1.0000\n Mg Mg9 1.0 0.0 0.254558 0.580304 1.0000\n Mg Mg10 1.0 0.0 0.7454420000000002 0.580304 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8345309999999999 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8373979999999999 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.49999999999999994 0.167373 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.667373 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.167683 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.49999999999999994 0.667683 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Bi2Sb2Bh\n_chemical_formula_sum \"Mg12 Bi2 Sb2 Bh1\"\n_cell_length_a 5.312534\n_cell_length_b 6.518096\n_cell_length_c 11.369786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.250435 0.41620099999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.749565 0.41620099999999993 1.0000\n Mg Mg3 1.0 0.0 0.754558 0.080304 1.0000\n Mg Mg4 1.0 0.0 0.245442 0.080304 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334531 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.337398 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.750435 0.9162010000000002 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.249565 0.9162010000000002 1.0000\n Mg Mg9 1.0 0.0 0.254558 0.580304 1.0000\n Mg Mg10 1.0 0.0 0.7454420000000002 0.580304 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8345309999999999 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8373979999999999 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.49999999999999994 0.167373 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.667373 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.167683 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.49999999999999994 0.667683 1.0000\n Bh Bh1 1.0 0.0585 0.312473819 0.561103949 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "feaaf71b-5efc-4cde-badd-ea8d0fa344d7", "mp_id": "mp-1366748", "action_prompt": "Insert a Bh atom in the line between atoms at indices 15 and 2, and the inserted atom must be 2.12 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr2P4O14\n_chemical_formula_sum \"Li4 Cr2 P4 O14\"\n_cell_length_a 5.515163\n_cell_length_b 6.44625524\n_cell_length_c 8.97687023\n_cell_angle_alpha 110.58169125\n_cell_angle_beta 92.70962614000001\n_cell_angle_gamma 106.39633941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10346499999999999 0.778635 0.991265 1.0000\n Li Li2 1.0 0.307032 0.46420900000000004 0.759116 1.0000\n Li Li3 1.0 0.6929680000000001 0.535791 0.240884 1.0000\n Li Li4 1.0 0.8965349999999992 0.22136499999999998 0.008735 1.0000\n Cr Cr1 1.0 0.11268499999999998 0.232924 0.375668 1.0000\n Cr Cr2 1.0 0.887315 0.7670760000000001 0.624332 1.0000\n P P1 1.0 0.23638499999999998 0.753156 0.39117 1.0000\n P P2 1.0 0.6034659999999998 0.818308 0.885554 1.0000\n P P3 1.0 0.3965339999999999 0.181692 0.114446 1.0000\n P P4 1.0 0.763615 0.246844 0.60883 1.0000\n O O1 1.0 0.069723 0.560886 0.324432 1.0000\n O O2 1.0 0.058356999999999985 0.883583 0.416168 1.0000\n O O3 1.0 0.319506 0.70469 0.871464 1.0000\n O O4 1.0 0.236553 0.30075899999999994 0.163163 1.0000\n O O5 1.0 0.26752899999999996 0.149967 0.951738 1.0000\n O O6 1.0 0.570655 0.320517 0.460141 1.0000\n O O7 1.0 0.61643 0.076331 0.755671 1.0000\n O O8 1.0 0.38357 0.923669 0.24432900000000002 1.0000\n O O9 1.0 0.429345 0.679483 0.539859 1.0000\n O O10 1.0 0.7324709999999999 0.850033 0.048262 1.0000\n O O11 1.0 0.763447 0.699241 0.836837 1.0000\n O O12 1.0 0.680494 0.29531 0.128536 1.0000\n O O13 1.0 0.9416429999999999 0.11641699999999999 0.583832 1.0000\n O O14 1.0 0.9302769999999999 0.439114 0.675568 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2P4O14Bh\n_chemical_formula_sum \"Li4 Cr2 P4 O14 Bh1\"\n_cell_length_a 5.515163\n_cell_length_b 6.44625524\n_cell_length_c 8.97687023\n_cell_angle_alpha 110.58169125\n_cell_angle_beta 92.70962614000001\n_cell_angle_gamma 106.39633941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10346499999999999 0.778635 0.991265 1.0000\n Li Li2 1.0 0.307032 0.46420900000000004 0.759116 1.0000\n Li Li3 1.0 0.6929680000000001 0.535791 0.240884 1.0000\n Li Li4 1.0 0.8965349999999992 0.22136499999999998 0.008735 1.0000\n Cr Cr1 1.0 0.11268499999999998 0.232924 0.375668 1.0000\n Cr Cr2 1.0 0.887315 0.7670760000000001 0.624332 1.0000\n P P1 1.0 0.23638499999999998 0.753156 0.39117 1.0000\n P P2 1.0 0.6034659999999998 0.818308 0.885554 1.0000\n P P3 1.0 0.3965339999999999 0.181692 0.114446 1.0000\n P P4 1.0 0.763615 0.246844 0.60883 1.0000\n O O1 1.0 0.069723 0.560886 0.324432 1.0000\n O O2 1.0 0.058356999999999985 0.883583 0.416168 1.0000\n O O3 1.0 0.319506 0.70469 0.871464 1.0000\n O O4 1.0 0.236553 0.30075899999999994 0.163163 1.0000\n O O5 1.0 0.26752899999999996 0.149967 0.951738 1.0000\n O O6 1.0 0.570655 0.320517 0.460141 1.0000\n O O7 1.0 0.61643 0.076331 0.755671 1.0000\n O O8 1.0 0.38357 0.923669 0.24432900000000002 1.0000\n O O9 1.0 0.429345 0.679483 0.539859 1.0000\n O O10 1.0 0.7324709999999999 0.850033 0.048262 1.0000\n O O11 1.0 0.763447 0.699241 0.836837 1.0000\n O O12 1.0 0.680494 0.29531 0.128536 1.0000\n O O13 1.0 0.9416429999999999 0.11641699999999999 0.583832 1.0000\n O O14 1.0 0.9302769999999999 0.439114 0.675568 1.0000\n Bh Bh1 1.0 0.6634905670000002 0.483909966 0.293724937 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87c04c8b-db03-4265-815e-150187358099", "mp_id": "mp-1227760", "action_prompt": "Insert a Mg atom in the line between atoms at indices 18 and 8, and the inserted atom must be 1.20 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Dy6Sb6O28\n_chemical_formula_sum \"Ca4 Dy6 Sb6 O28\"\n_cell_length_a 7.48616469\n_cell_length_b 7.48616469\n_cell_length_c 10.49413412\n_cell_angle_alpha 88.7638551\n_cell_angle_beta 88.7638551\n_cell_angle_gamma 90.36135191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ca Ca2 1.0 1.8537914115558227e-18 0.49999999999999994 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.761341 0.238659 0.75 1.0000\n Ca Ca4 1.0 0.238659 0.761341 0.25 1.0000\n Dy Dy1 1.0 0.22406700000000007 0.7759330000000003 0.75 1.0000\n Dy Dy2 1.0 0.2839630000000002 0.2612060000000001 0.241295 1.0000\n Dy Dy3 1.0 0.738794 0.716037 0.258705 1.0000\n Dy Dy4 1.0 0.7160370000000003 0.738794 0.758705 1.0000\n Dy Dy5 1.0 0.26120600000000016 0.283963 0.741295 1.0000\n Dy Dy6 1.0 0.775933 0.22406700000000007 0.25 1.0000\n Sb Sb1 1.0 0.5 1.8538282798897353e-18 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.0 0.0 0.0 1.0000\n Sb Sb5 1.0 1.865483022257742e-18 1.8538282798897353e-18 0.4999999999999999 1.0000\n Sb Sb6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.56674 0.7550130000000002 0.44202 1.0000\n O O2 1.0 0.43326000000000003 0.2449870000000001 0.55798 1.0000\n O O3 1.0 0.0860600000000001 0.749748 0.984127 1.0000\n O O4 1.0 0.91394 0.250252 0.015873 1.0000\n O O5 1.0 0.250252 0.9139400000000001 0.515873 1.0000\n O O6 1.0 0.749748 0.08606 0.4841269999999999 1.0000\n O O7 1.0 0.244987 0.43326 0.05798 1.0000\n O O8 1.0 0.7550130000000004 0.56674 0.9420200000000001 1.0000\n O O9 1.0 0.511704 0.9327120000000003 0.684911 1.0000\n O O10 1.0 0.9327120000000003 0.511704 0.184911 1.0000\n O O11 1.0 0.488296 0.067288 0.315089 1.0000\n O O12 1.0 0.06728800000000001 0.488296 0.815089 1.0000\n O O13 1.0 0.6963390000000004 0.500711 0.629451 1.0000\n O O14 1.0 0.306318 0.55134 0.625488 1.0000\n O O15 1.0 0.20394900000000007 0.025618 0.12095999999999998 1.0000\n O O16 1.0 0.814701 0.958963 0.14061 1.0000\n O O17 1.0 0.9589630000000003 0.814701 0.64061 1.0000\n O O18 1.0 0.025617999999999995 0.203949 0.62096 1.0000\n O O19 1.0 0.5513400000000003 0.306318 0.125488 1.0000\n O O20 1.0 0.500711 0.6963390000000004 0.129451 1.0000\n O O21 1.0 0.303661 0.49928900000000015 0.370549 1.0000\n O O22 1.0 0.693682 0.44866 0.374512 1.0000\n O O23 1.0 0.796051 0.974382 0.8790399999999999 1.0000\n O O24 1.0 0.185299 0.041037 0.85939 1.0000\n O O25 1.0 0.04103700000000001 0.185299 0.35939 1.0000\n O O26 1.0 0.974382 0.796051 0.37904 1.0000\n O O27 1.0 0.44866000000000034 0.6936820000000002 0.874512 1.0000\n O O28 1.0 0.4992890000000001 0.30366100000000007 0.8705489999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Dy6Sb6O28Mg\n_chemical_formula_sum \"Ca4 Dy6 Sb6 O28 Mg1\"\n_cell_length_a 7.48616469\n_cell_length_b 7.48616469\n_cell_length_c 10.49413412\n_cell_angle_alpha 88.7638551\n_cell_angle_beta 88.7638551\n_cell_angle_gamma 90.36135191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ca Ca2 1.0 1.8537914115558227e-18 0.49999999999999994 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.761341 0.238659 0.75 1.0000\n Ca Ca4 1.0 0.238659 0.761341 0.25 1.0000\n Dy Dy1 1.0 0.22406700000000007 0.7759330000000003 0.75 1.0000\n Dy Dy2 1.0 0.2839630000000002 0.2612060000000001 0.241295 1.0000\n Dy Dy3 1.0 0.738794 0.716037 0.258705 1.0000\n Dy Dy4 1.0 0.7160370000000003 0.738794 0.758705 1.0000\n Dy Dy5 1.0 0.26120600000000016 0.283963 0.741295 1.0000\n Dy Dy6 1.0 0.775933 0.22406700000000007 0.25 1.0000\n Sb Sb1 1.0 0.5 1.8538282798897353e-18 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.0 0.0 0.0 1.0000\n Sb Sb5 1.0 1.865483022257742e-18 1.8538282798897353e-18 0.4999999999999999 1.0000\n Sb Sb6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.56674 0.7550130000000002 0.44202 1.0000\n O O2 1.0 0.43326000000000003 0.2449870000000001 0.55798 1.0000\n O O3 1.0 0.0860600000000001 0.749748 0.984127 1.0000\n O O4 1.0 0.91394 0.250252 0.015873 1.0000\n O O5 1.0 0.250252 0.9139400000000001 0.515873 1.0000\n O O6 1.0 0.749748 0.08606 0.4841269999999999 1.0000\n O O7 1.0 0.244987 0.43326 0.05798 1.0000\n O O8 1.0 0.7550130000000004 0.56674 0.9420200000000001 1.0000\n O O9 1.0 0.511704 0.9327120000000003 0.684911 1.0000\n O O10 1.0 0.9327120000000003 0.511704 0.184911 1.0000\n O O11 1.0 0.488296 0.067288 0.315089 1.0000\n O O12 1.0 0.06728800000000001 0.488296 0.815089 1.0000\n O O13 1.0 0.6963390000000004 0.500711 0.629451 1.0000\n O O14 1.0 0.306318 0.55134 0.625488 1.0000\n O O15 1.0 0.20394900000000007 0.025618 0.12095999999999998 1.0000\n O O16 1.0 0.814701 0.958963 0.14061 1.0000\n O O17 1.0 0.9589630000000003 0.814701 0.64061 1.0000\n O O18 1.0 0.025617999999999995 0.203949 0.62096 1.0000\n O O19 1.0 0.5513400000000003 0.306318 0.125488 1.0000\n O O20 1.0 0.500711 0.6963390000000004 0.129451 1.0000\n O O21 1.0 0.303661 0.49928900000000015 0.370549 1.0000\n O O22 1.0 0.693682 0.44866 0.374512 1.0000\n O O23 1.0 0.796051 0.974382 0.8790399999999999 1.0000\n O O24 1.0 0.185299 0.041037 0.85939 1.0000\n O O25 1.0 0.04103700000000001 0.185299 0.35939 1.0000\n O O26 1.0 0.974382 0.796051 0.37904 1.0000\n O O27 1.0 0.44866000000000034 0.6936820000000002 0.874512 1.0000\n O O28 1.0 0.4992890000000001 0.30366100000000007 0.8705489999999999 1.0000\n Mg Mg1 1.0 0.1322985440000001 0.62678076 0.920019352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ca254f8-3c92-4fe9-9482-d7fdf55b137b", "mp_id": "mp-1213886", "action_prompt": "Insert a Md atom in the line between atoms at indices 13 and 3, and the inserted atom must be 0.62 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce8Tl8F40\n_chemical_formula_sum \"Ce8 Tl8 F40\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce8Tl8F40Md\n_chemical_formula_sum \"Ce8 Tl8 F40 Md1\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n Md Md1 1.0 0.7034320074599998 0.6646928265699997 0.9547512807099996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4cb8da34-cb54-439b-b9dd-610d7cfb0e71", "mp_id": "mp-33255", "action_prompt": "Insert a C atom in the line between atoms at indices 7 and 27, and the inserted atom must be 3.84 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni15O16\n_chemical_formula_sum \"Ni15 O16\"\n_cell_length_a 10.69415359\n_cell_length_b 10.69415359\n_cell_length_c 10.6941532\n_cell_angle_alpha 32.04801955\n_cell_angle_beta 32.04801954999999\n_cell_angle_gamma 32.04802247000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.24838499999999994 0.750439 0.248385 1.0000\n Ni Ni2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni3 1.0 0.751615 0.249561 0.751615 1.0000\n Ni Ni4 1.0 0.7516150000000001 0.7516149999999999 0.24956099999999998 1.0000\n Ni Ni5 1.0 0.24838499999999986 0.248385 0.750439 1.0000\n Ni Ni6 1.0 0.5 0.49999999999999983 0.4999999999999999 1.0000\n Ni Ni7 1.0 0.675620999999999 0.675621 0.675621 1.0000\n Ni Ni8 1.0 0.7504389999999999 0.24838500000000002 0.248385 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni10 1.0 0.2495610000000001 0.7516149999999999 0.751615 1.0000\n Ni Ni11 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni12 1.0 0.24392499999999995 0.24392500000000003 0.24392499999999998 1.0000\n Ni Ni13 1.0 0.7560749999999999 0.756075 0.756075 1.0000\n Ni Ni14 1.0 0.32437900000000003 0.324379 0.324379 1.0000\n Ni Ni15 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6136479999999999 0.613648 0.613648 1.0000\n O O2 1.0 0.879737 0.879737 0.374987 1.0000\n O O3 1.0 0.12455599999999989 0.12455600000000003 0.12455599999999999 1.0000\n O O4 1.0 0.37143299999999996 0.37143300000000007 0.8734399999999999 1.0000\n O O5 1.0 0.6250129999999999 0.120263 0.12026299999999998 1.0000\n O O6 1.0 0.12655999999999998 0.628567 0.628567 1.0000\n O O7 1.0 0.879737 0.37498700000000007 0.8797369999999999 1.0000\n O O8 1.0 0.37143299999999996 0.87344 0.371433 1.0000\n O O9 1.0 0.386352 0.386352 0.386352 1.0000\n O O10 1.0 0.8754440000000002 0.875444 0.8754439999999999 1.0000\n O O11 1.0 0.12026300000000008 0.120263 0.625013 1.0000\n O O12 1.0 0.628567 0.628567 0.12656 1.0000\n O O13 1.0 0.12026300000000009 0.625013 0.12026299999999998 1.0000\n O O14 1.0 0.37498699999999996 0.879737 0.8797369999999999 1.0000\n O O15 1.0 0.628567 0.12656 0.628567 1.0000\n O O16 1.0 0.8734400000000001 0.37143299999999996 0.371433 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni15O16C\n_chemical_formula_sum \"Ni15 O16 C1\"\n_cell_length_a 10.69415359\n_cell_length_b 10.69415359\n_cell_length_c 10.6941532\n_cell_angle_alpha 32.04801955\n_cell_angle_beta 32.04801954999999\n_cell_angle_gamma 32.04802247000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.24838499999999994 0.750439 0.248385 1.0000\n Ni Ni2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni3 1.0 0.751615 0.249561 0.751615 1.0000\n Ni Ni4 1.0 0.7516150000000001 0.7516149999999999 0.24956099999999998 1.0000\n Ni Ni5 1.0 0.24838499999999986 0.248385 0.750439 1.0000\n Ni Ni6 1.0 0.5 0.49999999999999983 0.4999999999999999 1.0000\n Ni Ni7 1.0 0.675620999999999 0.675621 0.675621 1.0000\n Ni Ni8 1.0 0.7504389999999999 0.24838500000000002 0.248385 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni10 1.0 0.2495610000000001 0.7516149999999999 0.751615 1.0000\n Ni Ni11 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni12 1.0 0.24392499999999995 0.24392500000000003 0.24392499999999998 1.0000\n Ni Ni13 1.0 0.7560749999999999 0.756075 0.756075 1.0000\n Ni Ni14 1.0 0.32437900000000003 0.324379 0.324379 1.0000\n Ni Ni15 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6136479999999999 0.613648 0.613648 1.0000\n O O2 1.0 0.879737 0.879737 0.374987 1.0000\n O O3 1.0 0.12455599999999989 0.12455600000000003 0.12455599999999999 1.0000\n O O4 1.0 0.37143299999999996 0.37143300000000007 0.8734399999999999 1.0000\n O O5 1.0 0.6250129999999999 0.120263 0.12026299999999998 1.0000\n O O6 1.0 0.12655999999999998 0.628567 0.628567 1.0000\n O O7 1.0 0.879737 0.37498700000000007 0.8797369999999999 1.0000\n O O8 1.0 0.37143299999999996 0.87344 0.371433 1.0000\n O O9 1.0 0.386352 0.386352 0.386352 1.0000\n O O10 1.0 0.8754440000000002 0.875444 0.8754439999999999 1.0000\n O O11 1.0 0.12026300000000008 0.120263 0.625013 1.0000\n O O12 1.0 0.628567 0.628567 0.12656 1.0000\n O O13 1.0 0.12026300000000009 0.625013 0.12026299999999998 1.0000\n O O14 1.0 0.37498699999999996 0.879737 0.8797369999999999 1.0000\n O O15 1.0 0.628567 0.12656 0.628567 1.0000\n O O16 1.0 0.8734400000000001 0.37143299999999996 0.371433 1.0000\n C C1 1.0 0.254490488 0.544791236 0.14755298599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8bbffd4c-2b73-4125-a2a3-72e97c9ddf4f", "mp_id": "mp-29249", "action_prompt": "Insert a Tl atom in the line between atoms at indices 0 and 11, and the inserted atom must be 3.96 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge8As8Se8\n_chemical_formula_sum \"Ge8 As8 Se8\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge8As8Se8Tl\n_chemical_formula_sum \"Ge8 As8 Se8 Tl1\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n Tl Tl1 1.0 0.31840248 0.23414129199999997 0.513961342 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1b7a3ad-85ef-43bd-8b77-160f17c6417b", "mp_id": "mp-1208926", "action_prompt": "Insert a O atom in the line between atoms at indices 25 and 21, and the inserted atom must be 3.61 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Ga18Ir6\n_chemical_formula_sum \"Sm4 Ga18 Ir6\"\n_cell_length_a 7.53738553\n_cell_length_b 7.53738593\n_cell_length_c 9.53524239\n_cell_angle_alpha 90.00030669\n_cell_angle_beta 90.00030257\n_cell_angle_gamma 119.75825073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9980717299999999 0.66920663 0.25000523 1.0000\n Sm Sm2 1.0 0.0019284000000000347 0.33079258000000006 0.74999432 1.0000\n Sm Sm3 1.0 0.66920687 0.99807206 0.25000504 1.0000\n Sm Sm4 1.0 0.33079212 0.0019283100000000004 0.74999434 1.0000\n Ga Ga1 1.0 0.1311544 0.13115435 0.25005444 1.0000\n Ga Ga2 1.0 0.86884581 0.86884589 0.7499458599999999 1.0000\n Ga Ga3 1.0 0.002179059999999995 0.33447217 0.07727987 1.0000\n Ga Ga4 1.0 0.99781751 0.66552411 0.92272077 1.0000\n Ga Ga5 1.0 0.99785595 0.66551243 0.57718702 1.0000\n Ga Ga6 1.0 0.33448792 0.00214433 0.4228117699999999 1.0000\n Ga Ga7 1.0 0.0021443899999999873 0.33448799 0.42281179999999996 1.0000\n Ga Ga8 1.0 0.6655123000000001 0.99785594 0.57718699 1.0000\n Ga Ga9 1.0 0.66552402 0.99781746 0.92272067 1.0000\n Ga Ga10 1.0 0.33447212 0.00217887 0.07727991 1.0000\n Ga Ga11 1.0 0.33452744 0.3345275200000001 0.56393287 1.0000\n Ga Ga12 1.0 0.66547332 0.66547342 0.43606543 1.0000\n Ga Ga13 1.0 0.66543433 0.66543442 0.06403647 1.0000\n Ga Ga14 1.0 0.33456692000000005 0.33456701000000005 0.9359689599999998 1.0000\n Ga Ga15 1.0 0.3382617 0.54348452 0.2500514 1.0000\n Ga Ga16 1.0 0.66174229 0.45652005 0.74994807 1.0000\n Ga Ga17 1.0 0.54348433 0.33826179 0.25005136 1.0000\n Ga Ga18 1.0 0.45652024 0.66174236 0.74994807 1.0000\n Ir Ir1 1.0 0.67093102 0.32906574 0.99999966 1.0000\n Ir Ir2 1.0 0.3290658200000002 0.6709309900000001 0.99999967 1.0000\n Ir Ir3 1.0 0.32905516 0.6709457 0.49999933999999996 1.0000\n Ir Ir4 1.0 0.6709456 0.32905506 0.49999938 1.0000\n Ir Ir5 1.0 0.99999894 0.9999989700000002 5.5e-07 1.0000\n Ir Ir6 1.0 2.899999999999993e-07 3.399999999999991e-07 0.49999972 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Ga18Ir6O\n_chemical_formula_sum \"Sm4 Ga18 Ir6 O1\"\n_cell_length_a 7.53738553\n_cell_length_b 7.53738593\n_cell_length_c 9.53524239\n_cell_angle_alpha 90.00030669\n_cell_angle_beta 90.00030257\n_cell_angle_gamma 119.75825073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9980717299999999 0.66920663 0.25000523 1.0000\n Sm Sm2 1.0 0.0019284000000000347 0.33079258000000006 0.74999432 1.0000\n Sm Sm3 1.0 0.66920687 0.99807206 0.25000504 1.0000\n Sm Sm4 1.0 0.33079212 0.0019283100000000004 0.74999434 1.0000\n Ga Ga1 1.0 0.1311544 0.13115435 0.25005444 1.0000\n Ga Ga2 1.0 0.86884581 0.86884589 0.7499458599999999 1.0000\n Ga Ga3 1.0 0.002179059999999995 0.33447217 0.07727987 1.0000\n Ga Ga4 1.0 0.99781751 0.66552411 0.92272077 1.0000\n Ga Ga5 1.0 0.99785595 0.66551243 0.57718702 1.0000\n Ga Ga6 1.0 0.33448792 0.00214433 0.4228117699999999 1.0000\n Ga Ga7 1.0 0.0021443899999999873 0.33448799 0.42281179999999996 1.0000\n Ga Ga8 1.0 0.6655123000000001 0.99785594 0.57718699 1.0000\n Ga Ga9 1.0 0.66552402 0.99781746 0.92272067 1.0000\n Ga Ga10 1.0 0.33447212 0.00217887 0.07727991 1.0000\n Ga Ga11 1.0 0.33452744 0.3345275200000001 0.56393287 1.0000\n Ga Ga12 1.0 0.66547332 0.66547342 0.43606543 1.0000\n Ga Ga13 1.0 0.66543433 0.66543442 0.06403647 1.0000\n Ga Ga14 1.0 0.33456692000000005 0.33456701000000005 0.9359689599999998 1.0000\n Ga Ga15 1.0 0.3382617 0.54348452 0.2500514 1.0000\n Ga Ga16 1.0 0.66174229 0.45652005 0.74994807 1.0000\n Ga Ga17 1.0 0.54348433 0.33826179 0.25005136 1.0000\n Ga Ga18 1.0 0.45652024 0.66174236 0.74994807 1.0000\n Ir Ir1 1.0 0.67093102 0.32906574 0.99999966 1.0000\n Ir Ir2 1.0 0.3290658200000002 0.6709309900000001 0.99999967 1.0000\n Ir Ir3 1.0 0.32905516 0.6709457 0.49999933999999996 1.0000\n Ir Ir4 1.0 0.6709456 0.32905506 0.49999938 1.0000\n Ir Ir5 1.0 0.99999894 0.9999989700000002 5.5e-07 1.0000\n Ir Ir6 1.0 2.899999999999993e-07 3.399999999999991e-07 0.49999972 1.0000\n O O1 1.0 0.49147157368000005 0.6075143300999999 0.7092064335299999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80a7eef6-0d44-4610-9a43-ccd57269babe", "mp_id": "mp-1225219", "action_prompt": "Insert a Pd atom in the line between atoms at indices 6 and 11, and the inserted atom must be 0.83 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural EuAl8SiAu4\n_chemical_formula_sum \"Eu1 Al8 Si1 Au4\"\n_cell_length_a 4.294821\n_cell_length_b 4.294821\n_cell_length_c 14.472911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.005788 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.81283 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.81283 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.18974300000000002 1.0000\n Al Al4 1.0 0.0 0.4999999999999999 0.18974300000000002 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.6032210000000003 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.6032210000000003 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.3961720000000001 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.3961720000000001 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.08279100000000005 1.0000\n Au Au1 1.0 0.4999999999999999 0.4999999999999999 0.49929100000000015 1.0000\n Au Au2 1.0 0.0 0.0 0.705757 1.0000\n Au Au3 1.0 0.0 0.0 0.2902120000000002 1.0000\n Au Au4 1.0 0.4999999999999999 0.4999999999999999 0.9122300000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural EuAl8SiAu4Pd\n_chemical_formula_sum \"Eu1 Al8 Si1 Au4 Pd1\"\n_cell_length_a 4.294821\n_cell_length_b 4.294821\n_cell_length_c 14.472911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.005788 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.81283 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.81283 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.18974300000000002 1.0000\n Al Al4 1.0 0.0 0.4999999999999999 0.18974300000000002 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.6032210000000003 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.6032210000000003 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.3961720000000001 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.3961720000000001 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.08279100000000005 1.0000\n Au Au1 1.0 0.4999999999999999 0.4999999999999999 0.49929100000000015 1.0000\n Au Au2 1.0 0.0 0.0 0.705757 1.0000\n Au Au3 1.0 0.0 0.0 0.2902120000000002 1.0000\n Au Au4 1.0 0.4999999999999999 0.4999999999999999 0.9122300000000003 1.0000\n Pd Pd1 1.0 0.0 0.34049999999999997 0.6359299840000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "708586d6-3536-410a-ad8a-94c557a353d6", "mp_id": "mp-6632", "action_prompt": "Insert a Cr atom in the line between atoms at indices 16 and 11, and the inserted atom must be 0.36 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca5B3O9F\n_chemical_formula_sum \"Ca5 B3 O9 F1\"\n_cell_length_a 9.00706173\n_cell_length_b 9.00706173\n_cell_length_c 3.53629464\n_cell_angle_alpha 85.20363236999998\n_cell_angle_beta 85.20363236999998\n_cell_angle_gamma 126.24321597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.73834491 0.38251792 0.9950142099999997 1.0000\n Ca Ca2 1.0 0.06550880999999995 0.3009366499999999 0.6513395799999997 1.0000\n Ca Ca3 1.0 0.30093665 0.06550881000000003 0.6513395799999997 1.0000\n Ca Ca4 1.0 0.3825179199999999 0.7383449099999998 0.9950142099999997 1.0000\n Ca Ca5 1.0 0.7956002599999998 0.7956002599999996 0.35952327999999983 1.0000\n B B1 1.0 0.6804226099999998 0.07270966 0.40797528 1.0000\n B B2 1.0 0.44052551999999995 0.44052552 0.03486691 1.0000\n B B3 1.0 0.07270965999999986 0.6804226099999998 0.40797528 1.0000\n O O1 1.0 0.6122604 0.6122604 0.94682562 1.0000\n O O2 1.0 0.5941172899999998 0.8845915199999997 0.42036821999999985 1.0000\n O O3 1.0 0.2794232099999999 0.42781027999999993 0.07978274999999997 1.0000\n O O4 1.0 0.85840509 0.2045715 0.20496182999999993 1.0000\n O O5 1.0 0.42781027999999977 0.2794232099999998 0.07978274999999997 1.0000\n O O6 1.0 0.20457149999999993 0.8584050899999998 0.20496182999999993 1.0000\n O O7 1.0 0.5922525199999997 0.1363572899999999 0.59434132 1.0000\n O O8 1.0 0.13635728999999983 0.5922525199999996 0.59434132 1.0000\n O O9 1.0 0.8845915199999996 0.5941172899999998 0.42036821999999985 1.0000\n F F1 1.0 4.459000000000927e-05 4.459000000001084e-05 0.7536158299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca5B3O9FCr\n_chemical_formula_sum \"Ca5 B3 O9 F1 Cr1\"\n_cell_length_a 9.00706173\n_cell_length_b 9.00706173\n_cell_length_c 3.53629464\n_cell_angle_alpha 85.20363236999998\n_cell_angle_beta 85.20363236999998\n_cell_angle_gamma 126.24321597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.73834491 0.38251792 0.9950142099999997 1.0000\n Ca Ca2 1.0 0.06550880999999995 0.3009366499999999 0.6513395799999997 1.0000\n Ca Ca3 1.0 0.30093665 0.06550881000000003 0.6513395799999997 1.0000\n Ca Ca4 1.0 0.3825179199999999 0.7383449099999998 0.9950142099999997 1.0000\n Ca Ca5 1.0 0.7956002599999998 0.7956002599999996 0.35952327999999983 1.0000\n B B1 1.0 0.6804226099999998 0.07270966 0.40797528 1.0000\n B B2 1.0 0.44052551999999995 0.44052552 0.03486691 1.0000\n B B3 1.0 0.07270965999999986 0.6804226099999998 0.40797528 1.0000\n O O1 1.0 0.6122604 0.6122604 0.94682562 1.0000\n O O2 1.0 0.5941172899999998 0.8845915199999997 0.42036821999999985 1.0000\n O O3 1.0 0.2794232099999999 0.42781027999999993 0.07978274999999997 1.0000\n O O4 1.0 0.85840509 0.2045715 0.20496182999999993 1.0000\n O O5 1.0 0.42781027999999977 0.2794232099999998 0.07978274999999997 1.0000\n O O6 1.0 0.20457149999999993 0.8584050899999998 0.20496182999999993 1.0000\n O O7 1.0 0.5922525199999997 0.1363572899999999 0.59434132 1.0000\n O O8 1.0 0.13635728999999983 0.5922525199999996 0.59434132 1.0000\n O O9 1.0 0.8845915199999996 0.5941172899999998 0.42036821999999985 1.0000\n F F1 1.0 4.459000000000927e-05 4.459000000001084e-05 0.7536158299999999 1.0000\n Cr Cr1 1.0 0.8819466905699996 0.5547731652099999 0.3986121746099998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8432173-a7dc-4e47-8a68-097fac869846", "mp_id": "mp-21705", "action_prompt": "Insert a Cf atom in the line between atoms at indices 26 and 23, and the inserted atom must be 3.57 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8In12Ag4Se24\n_chemical_formula_sum \"K8 In12 Ag4 Se24\"\n_cell_length_a 8.29834724\n_cell_length_b 8.29834746\n_cell_length_c 21.383902849999995\n_cell_angle_alpha 84.27447969000002\n_cell_angle_beta 84.27447803\n_cell_angle_gamma 89.88291636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8953054300000001 0.79497781 0.9168473599999999 1.0000\n K K2 1.0 0.20502219000000016 0.10469457000000004 0.5831526399999999 1.0000\n K K3 1.0 0.10469457000000001 0.20502219 0.08315263999999999 1.0000\n K K4 1.0 0.79497781 0.89530543 0.41684736 1.0000\n K K5 1.0 0.39263566999999994 0.7471408599999999 0.91687071 1.0000\n K K6 1.0 0.25285914 0.60736433 0.58312929 1.0000\n K K7 1.0 0.6073643300000002 0.25285914 0.08312928999999998 1.0000\n K K8 1.0 0.74714086 0.39263567000000005 0.41687071 1.0000\n In In1 1.0 0.27767496 0.15150725 0.38831050999999994 1.0000\n In In2 1.0 0.8484927500000001 0.72232504 0.11168948999999999 1.0000\n In In3 1.0 0.7223250400000005 0.8484927499999997 0.61168949 1.0000\n In In4 1.0 0.15150725 0.2776749600000001 0.88831051 1.0000\n In In5 1.0 0.27876151 0.6510687799999999 0.38855165 1.0000\n In In6 1.0 0.3489312200000001 0.72123849 0.11144835 1.0000\n In In7 1.0 0.72123849 0.34893122 0.61144835 1.0000\n In In8 1.0 0.65106878 0.27876151000000005 0.88855165 1.0000\n In In9 1.0 0.06683518 0.43891053999999996 0.24997193 1.0000\n In In10 1.0 0.5610894600000002 0.9331648199999999 0.25002806999999994 1.0000\n In In11 1.0 0.93316482 0.5610894599999999 0.75002807 1.0000\n In In12 1.0 0.43891053999999996 0.06683518 0.74997193 1.0000\n Ag Ag1 1.0 0.56247339 0.4375266099999999 0.25 1.0000\n Ag Ag2 1.0 0.43752661000000026 0.56247339 0.7499999999999999 1.0000\n Ag Ag3 1.0 0.06525349 0.93474651 0.25 1.0000\n Ag Ag4 1.0 0.93474651 0.06525349000000001 0.7499999999999999 1.0000\n Se Se1 1.0 0.30514405 0.38207450000000004 0.46088136999999996 1.0000\n Se Se2 1.0 0.6179255000000001 0.69485595 0.03911863 1.0000\n Se Se3 1.0 0.69485595 0.6179255 0.53911863 1.0000\n Se Se4 1.0 0.3820745 0.30514405 0.9608813699999998 1.0000\n Se Se5 1.0 0.21426870000000003 0.88232214 0.46067531999999994 1.0000\n Se Se6 1.0 0.11767786000000004 0.7857313 0.03932468 1.0000\n Se Se7 1.0 0.7857313 0.11767785999999997 0.53932468 1.0000\n Se Se8 1.0 0.8823221400000001 0.21426869999999995 0.96067532 1.0000\n Se Se9 1.0 0.17455657000000002 0.026671840000000026 0.8252203299999998 1.0000\n Se Se10 1.0 0.97332816 0.82544343 0.67477967 1.0000\n Se Se11 1.0 0.82544343 0.97332816 0.17477967 1.0000\n Se Se12 1.0 0.02667184 0.17455657000000002 0.32522033 1.0000\n Se Se13 1.0 0.43871032000000004 0.8407754300000001 0.67463323 1.0000\n Se Se14 1.0 0.15922457 0.56128968 0.82536677 1.0000\n Se Se15 1.0 0.56128968 0.15922457000000004 0.32536677 1.0000\n Se Se16 1.0 0.84077543 0.4387103199999997 0.17463322999999997 1.0000\n Se Se17 1.0 0.6619081000000001 0.026946 0.82568005 1.0000\n Se Se18 1.0 0.9730540000000001 0.33809189999999995 0.67431995 1.0000\n Se Se19 1.0 0.3380919 0.9730539999999999 0.17431995 1.0000\n Se Se20 1.0 0.026946000000000005 0.6619081 0.32568005 1.0000\n Se Se21 1.0 0.4372385899999999 0.32851452 0.67438763 1.0000\n Se Se22 1.0 0.6714854800000001 0.5627614099999997 0.8256123699999998 1.0000\n Se Se23 1.0 0.56276141 0.67148548 0.32561236999999993 1.0000\n Se Se24 1.0 0.32851452000000014 0.43723859 0.17438763 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8In12Ag4Se24Cf\n_chemical_formula_sum \"K8 In12 Ag4 Se24 Cf1\"\n_cell_length_a 8.29834724\n_cell_length_b 8.29834746\n_cell_length_c 21.383902849999995\n_cell_angle_alpha 84.27447969000002\n_cell_angle_beta 84.27447803\n_cell_angle_gamma 89.88291636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8953054300000001 0.79497781 0.9168473599999999 1.0000\n K K2 1.0 0.20502219000000016 0.10469457000000004 0.5831526399999999 1.0000\n K K3 1.0 0.10469457000000001 0.20502219 0.08315263999999999 1.0000\n K K4 1.0 0.79497781 0.89530543 0.41684736 1.0000\n K K5 1.0 0.39263566999999994 0.7471408599999999 0.91687071 1.0000\n K K6 1.0 0.25285914 0.60736433 0.58312929 1.0000\n K K7 1.0 0.6073643300000002 0.25285914 0.08312928999999998 1.0000\n K K8 1.0 0.74714086 0.39263567000000005 0.41687071 1.0000\n In In1 1.0 0.27767496 0.15150725 0.38831050999999994 1.0000\n In In2 1.0 0.8484927500000001 0.72232504 0.11168948999999999 1.0000\n In In3 1.0 0.7223250400000005 0.8484927499999997 0.61168949 1.0000\n In In4 1.0 0.15150725 0.2776749600000001 0.88831051 1.0000\n In In5 1.0 0.27876151 0.6510687799999999 0.38855165 1.0000\n In In6 1.0 0.3489312200000001 0.72123849 0.11144835 1.0000\n In In7 1.0 0.72123849 0.34893122 0.61144835 1.0000\n In In8 1.0 0.65106878 0.27876151000000005 0.88855165 1.0000\n In In9 1.0 0.06683518 0.43891053999999996 0.24997193 1.0000\n In In10 1.0 0.5610894600000002 0.9331648199999999 0.25002806999999994 1.0000\n In In11 1.0 0.93316482 0.5610894599999999 0.75002807 1.0000\n In In12 1.0 0.43891053999999996 0.06683518 0.74997193 1.0000\n Ag Ag1 1.0 0.56247339 0.4375266099999999 0.25 1.0000\n Ag Ag2 1.0 0.43752661000000026 0.56247339 0.7499999999999999 1.0000\n Ag Ag3 1.0 0.06525349 0.93474651 0.25 1.0000\n Ag Ag4 1.0 0.93474651 0.06525349000000001 0.7499999999999999 1.0000\n Se Se1 1.0 0.30514405 0.38207450000000004 0.46088136999999996 1.0000\n Se Se2 1.0 0.6179255000000001 0.69485595 0.03911863 1.0000\n Se Se3 1.0 0.69485595 0.6179255 0.53911863 1.0000\n Se Se4 1.0 0.3820745 0.30514405 0.9608813699999998 1.0000\n Se Se5 1.0 0.21426870000000003 0.88232214 0.46067531999999994 1.0000\n Se Se6 1.0 0.11767786000000004 0.7857313 0.03932468 1.0000\n Se Se7 1.0 0.7857313 0.11767785999999997 0.53932468 1.0000\n Se Se8 1.0 0.8823221400000001 0.21426869999999995 0.96067532 1.0000\n Se Se9 1.0 0.17455657000000002 0.026671840000000026 0.8252203299999998 1.0000\n Se Se10 1.0 0.97332816 0.82544343 0.67477967 1.0000\n Se Se11 1.0 0.82544343 0.97332816 0.17477967 1.0000\n Se Se12 1.0 0.02667184 0.17455657000000002 0.32522033 1.0000\n Se Se13 1.0 0.43871032000000004 0.8407754300000001 0.67463323 1.0000\n Se Se14 1.0 0.15922457 0.56128968 0.82536677 1.0000\n Se Se15 1.0 0.56128968 0.15922457000000004 0.32536677 1.0000\n Se Se16 1.0 0.84077543 0.4387103199999997 0.17463322999999997 1.0000\n Se Se17 1.0 0.6619081000000001 0.026946 0.82568005 1.0000\n Se Se18 1.0 0.9730540000000001 0.33809189999999995 0.67431995 1.0000\n Se Se19 1.0 0.3380919 0.9730539999999999 0.17431995 1.0000\n Se Se20 1.0 0.026946000000000005 0.6619081 0.32568005 1.0000\n Se Se21 1.0 0.4372385899999999 0.32851452 0.67438763 1.0000\n Se Se22 1.0 0.6714854800000001 0.5627614099999997 0.8256123699999998 1.0000\n Se Se23 1.0 0.56276141 0.67148548 0.32561236999999993 1.0000\n Se Se24 1.0 0.32851452000000014 0.43723859 0.17438763 1.0000\n Cf Cf1 1.0 0.8255963052 0.31671925455 0.6540489766499998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bbbfba01-725a-4091-87a7-d275f3390052", "mp_id": "mp-754552", "action_prompt": "Insert a Ni atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.78 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn4B4O12\n_chemical_formula_sum \"Li3 Mn4 B4 O12\"\n_cell_length_a 5.291494\n_cell_length_b 6.20734319\n_cell_length_c 7.842728\n_cell_angle_alpha 79.14851024\n_cell_angle_beta 87.42970977\n_cell_angle_gamma 87.53834646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.574552 0.871587 0.811619 1.0000\n Li Li2 1.0 0.9314349999999999 0.6322400000000001 0.687673 1.0000\n Li Li3 1.0 0.412298 0.140394 0.204853 1.0000\n Mn Mn1 1.0 0.42159499999999994 0.417796 0.827855 1.0000\n Mn Mn2 1.0 0.08464699999999999 0.08868099999999997 0.66794 1.0000\n Mn Mn3 1.0 0.912774 0.9335009999999998 0.313624 1.0000\n Mn Mn4 1.0 0.580131 0.5756059999999998 0.185057 1.0000\n B B1 1.0 0.427227 0.7644929999999999 0.49788599999999983 1.0000\n B B2 1.0 0.923727 0.25939 0.99478 1.0000\n B B3 1.0 0.07651899999999998 0.754804 0.003268 1.0000\n B B4 1.0 0.575162 0.21714199999999995 0.50434 1.0000\n O O1 1.0 0.3324929999999999 0.701023 0.982527 1.0000\n O O2 1.0 0.932325 0.837347 0.861621 1.0000\n O O3 1.0 0.029292000000000002 0.342265 0.828702 1.0000\n O O4 1.0 0.167409 0.8024619999999999 0.51422 1.0000\n O O5 1.0 0.5711039999999998 0.66557 0.634767 1.0000\n O O6 1.0 0.545667 0.845326 0.335242 1.0000\n O O7 1.0 0.474441 0.15689399999999995 0.674828 1.0000\n O O8 1.0 0.435004 0.33311199999999996 0.37627099999999997 1.0000\n O O9 1.0 0.8255189999999999 0.141349 0.47244899999999984 1.0000\n O O10 1.0 0.954206 0.707894 0.169587 1.0000\n O O11 1.0 0.07863499999999998 0.143556 0.119621 1.0000\n O O12 1.0 0.667731 0.298943 0.031381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn4B4O12Ni\n_chemical_formula_sum \"Li3 Mn4 B4 O12 Ni1\"\n_cell_length_a 5.291494\n_cell_length_b 6.20734319\n_cell_length_c 7.842728\n_cell_angle_alpha 79.14851024\n_cell_angle_beta 87.42970977\n_cell_angle_gamma 87.53834646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.574552 0.871587 0.811619 1.0000\n Li Li2 1.0 0.9314349999999999 0.6322400000000001 0.687673 1.0000\n Li Li3 1.0 0.412298 0.140394 0.204853 1.0000\n Mn Mn1 1.0 0.42159499999999994 0.417796 0.827855 1.0000\n Mn Mn2 1.0 0.08464699999999999 0.08868099999999997 0.66794 1.0000\n Mn Mn3 1.0 0.912774 0.9335009999999998 0.313624 1.0000\n Mn Mn4 1.0 0.580131 0.5756059999999998 0.185057 1.0000\n B B1 1.0 0.427227 0.7644929999999999 0.49788599999999983 1.0000\n B B2 1.0 0.923727 0.25939 0.99478 1.0000\n B B3 1.0 0.07651899999999998 0.754804 0.003268 1.0000\n B B4 1.0 0.575162 0.21714199999999995 0.50434 1.0000\n O O1 1.0 0.3324929999999999 0.701023 0.982527 1.0000\n O O2 1.0 0.932325 0.837347 0.861621 1.0000\n O O3 1.0 0.029292000000000002 0.342265 0.828702 1.0000\n O O4 1.0 0.167409 0.8024619999999999 0.51422 1.0000\n O O5 1.0 0.5711039999999998 0.66557 0.634767 1.0000\n O O6 1.0 0.545667 0.845326 0.335242 1.0000\n O O7 1.0 0.474441 0.15689399999999995 0.674828 1.0000\n O O8 1.0 0.435004 0.33311199999999996 0.37627099999999997 1.0000\n O O9 1.0 0.8255189999999999 0.141349 0.47244899999999984 1.0000\n O O10 1.0 0.954206 0.707894 0.169587 1.0000\n O O11 1.0 0.07863499999999998 0.143556 0.119621 1.0000\n O O12 1.0 0.667731 0.298943 0.031381 1.0000\n Ni Ni1 1.0 0.55054638 0.6910942399999999 0.52480598 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "318b7707-7c25-4933-9f00-fa403938e681", "mp_id": "mp-1214888", "action_prompt": "Insert a Ir atom in the line between atoms at indices 0 and 14, and the inserted atom must be 5.22 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural AlZn2SbH12O12\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n", "output": "data_image0\n_chemical_formula_structural AlZn2SbH12O12Ir\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12 Ir1\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n Ir Ir1 1.0 0.16120410499999996 0.551958105 0.45217119499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c14cae4-1d8d-4d57-8a4e-8681b86b0221", "mp_id": "mp-1233053", "action_prompt": "Insert a Si atom in the line between atoms at indices 4 and 24, and the inserted atom must be 1.94 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV8O8F8\n_chemical_formula_sum \"Mg1 V8 O8 F8\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV8O8F8Si\n_chemical_formula_sum \"Mg1 V8 O8 F8 Si1\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n Si Si1 1.0 0.22967131340000002 0.42957472024999993 0.20034680462999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9da3b198-ee6b-4c50-a079-4025347fb4cc", "mp_id": "mp-2227274", "action_prompt": "Insert a Rn atom in the line between atoms at indices 4 and 5, and the inserted atom must be 3.34 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgW2Br4O4\n_chemical_formula_sum \"Mg1 W2 Br4 O4\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgW2Br4O4Rn\n_chemical_formula_sum \"Mg1 W2 Br4 O4 Rn1\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n Rn Rn1 1.0 0.002830306940000001 0.6680072377600001 0.54631347948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11c69a6d-ed4f-45ce-87b7-393275220ff8", "mp_id": "mp-1191832", "action_prompt": "Insert a Hf atom in the line between atoms at indices 4 and 1, and the inserted atom must be 1.97 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Mo8O12\n_chemical_formula_sum \"Na2 Mo8 O12\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Mo8O12Hf\n_chemical_formula_sum \"Na2 Mo8 O12 Hf1\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n Hf Hf1 1.0 0.08091487200000001 0.428914872 0.34799999999999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10379bec-66a8-46fc-a010-7ee991690545", "mp_id": "mp-1200783", "action_prompt": "Insert a Be atom in the line between atoms at indices 97 and 14, and the inserted atom must be 6.97 angstrom from atom at 97 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B24S16Cl24O32\n_chemical_formula_sum \"K4 B24 S16 Cl24 O32\"\n_cell_length_a 20.732491\n_cell_length_b 9.842671\n_cell_length_c 10.54402364\n_cell_angle_alpha 79.37372503\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34543199999999996 0.8510570000000001 0.145348 1.0000\n K K2 1.0 0.8454319999999999 0.148943 0.354652 1.0000\n K K3 1.0 0.6545679999999999 0.148943 0.854652 1.0000\n K K4 1.0 0.15456799999999998 0.8510570000000001 0.645348 1.0000\n B B1 1.0 0.497827 0.367339 0.62835 1.0000\n B B2 1.0 0.997827 0.632661 0.87165 1.0000\n B B3 1.0 0.5021729999999999 0.632661 0.37165 1.0000\n B B4 1.0 0.0021729999999999996 0.367339 0.12835 1.0000\n B B5 1.0 0.559293 0.378935 0.507573 1.0000\n B B6 1.0 0.059293 0.6210650000000001 0.992427 1.0000\n B B7 1.0 0.440707 0.6210650000000001 0.49242700000000006 1.0000\n B B8 1.0 0.940707 0.37893500000000013 0.007573 1.0000\n B B9 1.0 0.4775019999999999 0.3415850000000001 0.469348 1.0000\n B B10 1.0 0.977502 0.6584150000000001 0.030652 1.0000\n B B11 1.0 0.522498 0.6584150000000001 0.530652 1.0000\n B B12 1.0 0.022498 0.3415850000000001 0.9693480000000001 1.0000\n B B13 1.0 0.425147 0.44124100000000005 0.553361 1.0000\n B B14 1.0 0.925147 0.5587590000000001 0.9466389999999999 1.0000\n B B15 1.0 0.574853 0.558759 0.446639 1.0000\n B B16 1.0 0.074853 0.44124100000000005 0.053361000000000006 1.0000\n B B17 1.0 0.4748539999999999 0.539177 0.643113 1.0000\n B B18 1.0 0.974854 0.46082300000000004 0.856887 1.0000\n B B19 1.0 0.525146 0.46082300000000004 0.356887 1.0000\n B B20 1.0 0.025145999999999998 0.539177 0.143113 1.0000\n B B21 1.0 0.557566 0.501007 0.614421 1.0000\n B B22 1.0 0.05756599999999999 0.4989930000000001 0.885579 1.0000\n B B23 1.0 0.4424339999999999 0.4989930000000001 0.385579 1.0000\n B B24 1.0 0.9424339999999998 0.501007 0.114421 1.0000\n S S1 1.0 0.22708399999999995 0.11887999999999996 0.8861680000000001 1.0000\n S S2 1.0 0.727084 0.8811200000000001 0.613832 1.0000\n S S3 1.0 0.772916 0.8811200000000001 0.113832 1.0000\n S S4 1.0 0.272916 0.11888 0.386168 1.0000\n S S5 1.0 0.22065499999999996 0.595346 0.380075 1.0000\n S S6 1.0 0.7206549999999999 0.404654 0.11992499999999999 1.0000\n S S7 1.0 0.779345 0.40465400000000007 0.619925 1.0000\n S S8 1.0 0.279345 0.595346 0.880075 1.0000\n S S9 1.0 0.413203 0.24985800000000002 0.050424000000000004 1.0000\n S S10 1.0 0.913203 0.750142 0.449576 1.0000\n S S11 1.0 0.5867969999999999 0.750142 0.949576 1.0000\n S S12 1.0 0.08679699999999999 0.24985800000000005 0.550424 1.0000\n S S13 1.0 0.40136999999999995 0.9418670000000002 0.756952 1.0000\n S S14 1.0 0.90137 0.05813299999999998 0.743048 1.0000\n S S15 1.0 0.59863 0.058133000000000004 0.24304799999999996 1.0000\n S S16 1.0 0.09862999999999998 0.9418670000000002 0.256952 1.0000\n Cl Cl1 1.0 0.497794 0.22692300000000004 0.765564 1.0000\n Cl Cl2 1.0 0.997794 0.773077 0.734436 1.0000\n Cl Cl3 1.0 0.502206 0.7730770000000003 0.234436 1.0000\n Cl Cl4 1.0 0.002206 0.22692300000000004 0.265564 1.0000\n Cl Cl5 1.0 0.622057 0.251097 0.517852 1.0000\n Cl Cl6 1.0 0.12205699999999998 0.7489030000000001 0.9821479999999999 1.0000\n Cl Cl7 1.0 0.377943 0.748903 0.482148 1.0000\n Cl Cl8 1.0 0.877943 0.251097 0.017852 1.0000\n Cl Cl9 1.0 0.45425599999999994 0.17645 0.436232 1.0000\n Cl Cl10 1.0 0.9542559999999999 0.82355 0.063768 1.0000\n Cl Cl11 1.0 0.545744 0.82355 0.563768 1.0000\n Cl Cl12 1.0 0.045744 0.17645 0.936232 1.0000\n Cl Cl13 1.0 0.346219 0.382382 0.607695 1.0000\n Cl Cl14 1.0 0.846219 0.617618 0.892305 1.0000\n Cl Cl15 1.0 0.653781 0.617618 0.39230500000000007 1.0000\n Cl Cl16 1.0 0.153781 0.382382 0.107695 1.0000\n Cl Cl17 1.0 0.449082 0.578722 0.7948449999999999 1.0000\n Cl Cl18 1.0 0.949082 0.4212780000000001 0.705155 1.0000\n Cl Cl19 1.0 0.5509179999999999 0.4212780000000001 0.205155 1.0000\n Cl Cl20 1.0 0.050918 0.578722 0.294845 1.0000\n Cl Cl21 1.0 0.618348 0.5005110000000002 0.736257 1.0000\n Cl Cl22 1.0 0.11834799999999997 0.4994890000000001 0.763743 1.0000\n Cl Cl23 1.0 0.381652 0.499489 0.263743 1.0000\n Cl Cl24 1.0 0.881652 0.5005110000000002 0.236257 1.0000\n O O1 1.0 0.254547 0.008355999999999994 0.980699 1.0000\n O O2 1.0 0.754547 0.9916440000000001 0.519301 1.0000\n O O3 1.0 0.7454529999999999 0.9916440000000001 0.019301 1.0000\n O O4 1.0 0.245453 0.008356000000000006 0.48069899999999993 1.0000\n O O5 1.0 0.191809 0.07871800000000001 0.780305 1.0000\n O O6 1.0 0.691809 0.921282 0.719695 1.0000\n O O7 1.0 0.8081909999999999 0.921282 0.219695 1.0000\n O O8 1.0 0.308191 0.07871800000000001 0.280305 1.0000\n O O9 1.0 0.23490199999999997 0.7065230000000001 0.272473 1.0000\n O O10 1.0 0.7349019999999999 0.293477 0.22752699999999998 1.0000\n O O11 1.0 0.765098 0.2934770000000001 0.727527 1.0000\n O O12 1.0 0.265098 0.7065230000000002 0.7724729999999999 1.0000\n O O13 1.0 0.196197 0.635537 0.496456 1.0000\n O O14 1.0 0.696197 0.364463 0.003544 1.0000\n O O15 1.0 0.8038029999999999 0.3644629999999999 0.503544 1.0000\n O O16 1.0 0.30380299999999993 0.635537 0.9964559999999999 1.0000\n O O17 1.0 0.42536299999999994 0.102962 0.092529 1.0000\n O O18 1.0 0.9253629999999999 0.8970380000000002 0.407471 1.0000\n O O19 1.0 0.574637 0.8970380000000002 0.9074710000000001 1.0000\n O O20 1.0 0.074637 0.102962 0.592529 1.0000\n O O21 1.0 0.35067699999999996 0.288455 0.993471 1.0000\n O O22 1.0 0.850677 0.711545 0.506529 1.0000\n O O23 1.0 0.6493229999999999 0.711545 0.006529000000000001 1.0000\n O O24 1.0 0.14932299999999998 0.288455 0.493471 1.0000\n O O25 1.0 0.405593 0.893 0.895579 1.0000\n O O26 1.0 0.9055929999999999 0.107 0.604421 1.0000\n O O27 1.0 0.594407 0.107 0.10442099999999999 1.0000\n O O28 1.0 0.094407 0.893 0.39557900000000007 1.0000\n O O29 1.0 0.34388099999999994 0.018848000000000004 0.710004 1.0000\n O O30 1.0 0.843881 0.981152 0.789996 1.0000\n O O31 1.0 0.6561189999999999 0.981152 0.289996 1.0000\n O O32 1.0 0.156119 0.018847999999999997 0.210004 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B24S16Cl24O32Be\n_chemical_formula_sum \"K4 B24 S16 Cl24 O32 Be1\"\n_cell_length_a 20.732491\n_cell_length_b 9.842671\n_cell_length_c 10.54402364\n_cell_angle_alpha 79.37372503\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34543199999999996 0.8510570000000001 0.145348 1.0000\n K K2 1.0 0.8454319999999999 0.148943 0.354652 1.0000\n K K3 1.0 0.6545679999999999 0.148943 0.854652 1.0000\n K K4 1.0 0.15456799999999998 0.8510570000000001 0.645348 1.0000\n B B1 1.0 0.497827 0.367339 0.62835 1.0000\n B B2 1.0 0.997827 0.632661 0.87165 1.0000\n B B3 1.0 0.5021729999999999 0.632661 0.37165 1.0000\n B B4 1.0 0.0021729999999999996 0.367339 0.12835 1.0000\n B B5 1.0 0.559293 0.378935 0.507573 1.0000\n B B6 1.0 0.059293 0.6210650000000001 0.992427 1.0000\n B B7 1.0 0.440707 0.6210650000000001 0.49242700000000006 1.0000\n B B8 1.0 0.940707 0.37893500000000013 0.007573 1.0000\n B B9 1.0 0.4775019999999999 0.3415850000000001 0.469348 1.0000\n B B10 1.0 0.977502 0.6584150000000001 0.030652 1.0000\n B B11 1.0 0.522498 0.6584150000000001 0.530652 1.0000\n B B12 1.0 0.022498 0.3415850000000001 0.9693480000000001 1.0000\n B B13 1.0 0.425147 0.44124100000000005 0.553361 1.0000\n B B14 1.0 0.925147 0.5587590000000001 0.9466389999999999 1.0000\n B B15 1.0 0.574853 0.558759 0.446639 1.0000\n B B16 1.0 0.074853 0.44124100000000005 0.053361000000000006 1.0000\n B B17 1.0 0.4748539999999999 0.539177 0.643113 1.0000\n B B18 1.0 0.974854 0.46082300000000004 0.856887 1.0000\n B B19 1.0 0.525146 0.46082300000000004 0.356887 1.0000\n B B20 1.0 0.025145999999999998 0.539177 0.143113 1.0000\n B B21 1.0 0.557566 0.501007 0.614421 1.0000\n B B22 1.0 0.05756599999999999 0.4989930000000001 0.885579 1.0000\n B B23 1.0 0.4424339999999999 0.4989930000000001 0.385579 1.0000\n B B24 1.0 0.9424339999999998 0.501007 0.114421 1.0000\n S S1 1.0 0.22708399999999995 0.11887999999999996 0.8861680000000001 1.0000\n S S2 1.0 0.727084 0.8811200000000001 0.613832 1.0000\n S S3 1.0 0.772916 0.8811200000000001 0.113832 1.0000\n S S4 1.0 0.272916 0.11888 0.386168 1.0000\n S S5 1.0 0.22065499999999996 0.595346 0.380075 1.0000\n S S6 1.0 0.7206549999999999 0.404654 0.11992499999999999 1.0000\n S S7 1.0 0.779345 0.40465400000000007 0.619925 1.0000\n S S8 1.0 0.279345 0.595346 0.880075 1.0000\n S S9 1.0 0.413203 0.24985800000000002 0.050424000000000004 1.0000\n S S10 1.0 0.913203 0.750142 0.449576 1.0000\n S S11 1.0 0.5867969999999999 0.750142 0.949576 1.0000\n S S12 1.0 0.08679699999999999 0.24985800000000005 0.550424 1.0000\n S S13 1.0 0.40136999999999995 0.9418670000000002 0.756952 1.0000\n S S14 1.0 0.90137 0.05813299999999998 0.743048 1.0000\n S S15 1.0 0.59863 0.058133000000000004 0.24304799999999996 1.0000\n S S16 1.0 0.09862999999999998 0.9418670000000002 0.256952 1.0000\n Cl Cl1 1.0 0.497794 0.22692300000000004 0.765564 1.0000\n Cl Cl2 1.0 0.997794 0.773077 0.734436 1.0000\n Cl Cl3 1.0 0.502206 0.7730770000000003 0.234436 1.0000\n Cl Cl4 1.0 0.002206 0.22692300000000004 0.265564 1.0000\n Cl Cl5 1.0 0.622057 0.251097 0.517852 1.0000\n Cl Cl6 1.0 0.12205699999999998 0.7489030000000001 0.9821479999999999 1.0000\n Cl Cl7 1.0 0.377943 0.748903 0.482148 1.0000\n Cl Cl8 1.0 0.877943 0.251097 0.017852 1.0000\n Cl Cl9 1.0 0.45425599999999994 0.17645 0.436232 1.0000\n Cl Cl10 1.0 0.9542559999999999 0.82355 0.063768 1.0000\n Cl Cl11 1.0 0.545744 0.82355 0.563768 1.0000\n Cl Cl12 1.0 0.045744 0.17645 0.936232 1.0000\n Cl Cl13 1.0 0.346219 0.382382 0.607695 1.0000\n Cl Cl14 1.0 0.846219 0.617618 0.892305 1.0000\n Cl Cl15 1.0 0.653781 0.617618 0.39230500000000007 1.0000\n Cl Cl16 1.0 0.153781 0.382382 0.107695 1.0000\n Cl Cl17 1.0 0.449082 0.578722 0.7948449999999999 1.0000\n Cl Cl18 1.0 0.949082 0.4212780000000001 0.705155 1.0000\n Cl Cl19 1.0 0.5509179999999999 0.4212780000000001 0.205155 1.0000\n Cl Cl20 1.0 0.050918 0.578722 0.294845 1.0000\n Cl Cl21 1.0 0.618348 0.5005110000000002 0.736257 1.0000\n Cl Cl22 1.0 0.11834799999999997 0.4994890000000001 0.763743 1.0000\n Cl Cl23 1.0 0.381652 0.499489 0.263743 1.0000\n Cl Cl24 1.0 0.881652 0.5005110000000002 0.236257 1.0000\n O O1 1.0 0.254547 0.008355999999999994 0.980699 1.0000\n O O2 1.0 0.754547 0.9916440000000001 0.519301 1.0000\n O O3 1.0 0.7454529999999999 0.9916440000000001 0.019301 1.0000\n O O4 1.0 0.245453 0.008356000000000006 0.48069899999999993 1.0000\n O O5 1.0 0.191809 0.07871800000000001 0.780305 1.0000\n O O6 1.0 0.691809 0.921282 0.719695 1.0000\n O O7 1.0 0.8081909999999999 0.921282 0.219695 1.0000\n O O8 1.0 0.308191 0.07871800000000001 0.280305 1.0000\n O O9 1.0 0.23490199999999997 0.7065230000000001 0.272473 1.0000\n O O10 1.0 0.7349019999999999 0.293477 0.22752699999999998 1.0000\n O O11 1.0 0.765098 0.2934770000000001 0.727527 1.0000\n O O12 1.0 0.265098 0.7065230000000002 0.7724729999999999 1.0000\n O O13 1.0 0.196197 0.635537 0.496456 1.0000\n O O14 1.0 0.696197 0.364463 0.003544 1.0000\n O O15 1.0 0.8038029999999999 0.3644629999999999 0.503544 1.0000\n O O16 1.0 0.30380299999999993 0.635537 0.9964559999999999 1.0000\n O O17 1.0 0.42536299999999994 0.102962 0.092529 1.0000\n O O18 1.0 0.9253629999999999 0.8970380000000002 0.407471 1.0000\n O O19 1.0 0.574637 0.8970380000000002 0.9074710000000001 1.0000\n O O20 1.0 0.074637 0.102962 0.592529 1.0000\n O O21 1.0 0.35067699999999996 0.288455 0.993471 1.0000\n O O22 1.0 0.850677 0.711545 0.506529 1.0000\n O O23 1.0 0.6493229999999999 0.711545 0.006529000000000001 1.0000\n O O24 1.0 0.14932299999999998 0.288455 0.493471 1.0000\n O O25 1.0 0.405593 0.893 0.895579 1.0000\n O O26 1.0 0.9055929999999999 0.107 0.604421 1.0000\n O O27 1.0 0.594407 0.107 0.10442099999999999 1.0000\n O O28 1.0 0.094407 0.893 0.39557900000000007 1.0000\n O O29 1.0 0.34388099999999994 0.018848000000000004 0.710004 1.0000\n O O30 1.0 0.843881 0.981152 0.789996 1.0000\n O O31 1.0 0.6561189999999999 0.981152 0.289996 1.0000\n O O32 1.0 0.156119 0.018847999999999997 0.210004 1.0000\n Be Be1 1.0 0.566206088 0.7023072320000001 0.565922784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ea0f8c2-ad7a-4e1f-b9ed-fbe7cfb7ac44", "mp_id": "mp-1219284", "action_prompt": "Insert a Ar atom in the line between atoms at indices 8 and 9, and the inserted atom must be 0.95 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural ScNbPb2O6\n_chemical_formula_sum \"Sc1 Nb1 Pb2 O6\"\n_cell_length_a 5.81839845\n_cell_length_b 5.81839845\n_cell_length_c 5.81839845\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.25 0.24999999999999994 0.25 1.0000\n Pb Pb2 1.0 0.7500000000000008 0.7499999999999999 0.7499999999999999 1.0000\n O O1 1.0 0.25518899999999994 0.255189 0.744811 1.0000\n O O2 1.0 0.7448109999999999 0.7448110000000001 0.255189 1.0000\n O O3 1.0 0.255189 0.7448110000000001 0.255189 1.0000\n O O4 1.0 0.744811 0.255189 0.744811 1.0000\n O O5 1.0 0.744811 0.255189 0.255189 1.0000\n O O6 1.0 0.255189 0.744811 0.744811 1.0000\n", "output": "data_image0\n_chemical_formula_structural ScNbPb2O6Ar\n_chemical_formula_sum \"Sc1 Nb1 Pb2 O6 Ar1\"\n_cell_length_a 5.81839845\n_cell_length_b 5.81839845\n_cell_length_c 5.81839845\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.25 0.24999999999999994 0.25 1.0000\n Pb Pb2 1.0 0.7500000000000008 0.7499999999999999 0.7499999999999999 1.0000\n O O1 1.0 0.25518899999999994 0.255189 0.744811 1.0000\n O O2 1.0 0.7448109999999999 0.7448110000000001 0.255189 1.0000\n O O3 1.0 0.255189 0.7448110000000001 0.255189 1.0000\n O O4 1.0 0.744811 0.255189 0.744811 1.0000\n O O5 1.0 0.744811 0.255189 0.255189 1.0000\n O O6 1.0 0.255189 0.744811 0.744811 1.0000\n Ar Ar1 1.0 0.6297498300000001 0.37025016999999993 0.37025017000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13106ee3-e446-4262-9031-91ce36dde060", "mp_id": "mp-541520", "action_prompt": "Insert a Si atom in the line between atoms at indices 32 and 30, and the inserted atom must be 6.04 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V6Se4O24\n_chemical_formula_sum \"K2 V6 Se4 O24\"\n_cell_length_a 7.15859961\n_cell_length_b 7.15859961\n_cell_length_c 11.932191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999635000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.949163 1.0000\n K K2 1.0 0.666667 0.333333 0.449163 1.0000\n V V1 1.0 0.793436 0.126514 0.784148 1.0000\n V V2 1.0 0.666922 0.7934359999999999 0.284148 1.0000\n V V3 1.0 0.126514 0.333078 0.284148 1.0000\n V V4 1.0 0.873486 0.666922 0.784148 1.0000\n V V5 1.0 0.333078 0.206564 0.784148 1.0000\n V V6 1.0 0.206564 0.873486 0.284148 1.0000\n Se Se1 1.0 0.333333 0.666667 0.505563 1.0000\n Se Se2 1.0 0.666667 0.333333 0.005563000000000001 1.0000\n Se Se3 1.0 0.0 0.0 0.066151 1.0000\n Se Se4 1.0 0.0 0.0 0.566151 1.0000\n O O1 1.0 0.800577 0.21344799999999997 0.9446860000000001 1.0000\n O O2 1.0 0.587129 0.8005769999999999 0.444686 1.0000\n O O3 1.0 0.213448 0.412871 0.444686 1.0000\n O O4 1.0 0.7865519999999999 0.5871289999999999 0.9446860000000001 1.0000\n O O5 1.0 0.412871 0.199423 0.9446860000000001 1.0000\n O O6 1.0 0.19942300000000002 0.7865519999999999 0.444686 1.0000\n O O7 1.0 0.87759 0.131917 0.6284490000000001 1.0000\n O O8 1.0 0.745672 0.87759 0.128449 1.0000\n O O9 1.0 0.131917 0.254328 0.128449 1.0000\n O O10 1.0 0.8680829999999996 0.7456719999999998 0.6284490000000001 1.0000\n O O11 1.0 0.254328 0.12240999999999999 0.6284490000000001 1.0000\n O O12 1.0 0.12240999999999995 0.8680829999999999 0.128449 1.0000\n O O13 1.0 0.747805 0.874454 0.815417 1.0000\n O O14 1.0 0.873351 0.747805 0.315417 1.0000\n O O15 1.0 0.874454 0.126649 0.315417 1.0000\n O O16 1.0 0.12554599999999996 0.873351 0.815417 1.0000\n O O17 1.0 0.126649 0.252195 0.815417 1.0000\n O O18 1.0 0.252195 0.125546 0.315417 1.0000\n O O19 1.0 0.54106 0.082621 0.7593590000000002 1.0000\n O O20 1.0 0.458439 0.54106 0.259359 1.0000\n O O21 1.0 0.08262100000000001 0.541561 0.259359 1.0000\n O O22 1.0 0.917379 0.458439 0.7593590000000002 1.0000\n O O23 1.0 0.541561 0.45893999999999996 0.7593590000000002 1.0000\n O O24 1.0 0.45893999999999996 0.9173789999999997 0.259359 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V6Se4O24Si\n_chemical_formula_sum \"K2 V6 Se4 O24 Si1\"\n_cell_length_a 7.15859961\n_cell_length_b 7.15859961\n_cell_length_c 11.932191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999635000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.949163 1.0000\n K K2 1.0 0.666667 0.333333 0.449163 1.0000\n V V1 1.0 0.793436 0.126514 0.784148 1.0000\n V V2 1.0 0.666922 0.7934359999999999 0.284148 1.0000\n V V3 1.0 0.126514 0.333078 0.284148 1.0000\n V V4 1.0 0.873486 0.666922 0.784148 1.0000\n V V5 1.0 0.333078 0.206564 0.784148 1.0000\n V V6 1.0 0.206564 0.873486 0.284148 1.0000\n Se Se1 1.0 0.333333 0.666667 0.505563 1.0000\n Se Se2 1.0 0.666667 0.333333 0.005563000000000001 1.0000\n Se Se3 1.0 0.0 0.0 0.066151 1.0000\n Se Se4 1.0 0.0 0.0 0.566151 1.0000\n O O1 1.0 0.800577 0.21344799999999997 0.9446860000000001 1.0000\n O O2 1.0 0.587129 0.8005769999999999 0.444686 1.0000\n O O3 1.0 0.213448 0.412871 0.444686 1.0000\n O O4 1.0 0.7865519999999999 0.5871289999999999 0.9446860000000001 1.0000\n O O5 1.0 0.412871 0.199423 0.9446860000000001 1.0000\n O O6 1.0 0.19942300000000002 0.7865519999999999 0.444686 1.0000\n O O7 1.0 0.87759 0.131917 0.6284490000000001 1.0000\n O O8 1.0 0.745672 0.87759 0.128449 1.0000\n O O9 1.0 0.131917 0.254328 0.128449 1.0000\n O O10 1.0 0.8680829999999996 0.7456719999999998 0.6284490000000001 1.0000\n O O11 1.0 0.254328 0.12240999999999999 0.6284490000000001 1.0000\n O O12 1.0 0.12240999999999995 0.8680829999999999 0.128449 1.0000\n O O13 1.0 0.747805 0.874454 0.815417 1.0000\n O O14 1.0 0.873351 0.747805 0.315417 1.0000\n O O15 1.0 0.874454 0.126649 0.315417 1.0000\n O O16 1.0 0.12554599999999996 0.873351 0.815417 1.0000\n O O17 1.0 0.126649 0.252195 0.815417 1.0000\n O O18 1.0 0.252195 0.125546 0.315417 1.0000\n O O19 1.0 0.54106 0.082621 0.7593590000000002 1.0000\n O O20 1.0 0.458439 0.54106 0.259359 1.0000\n O O21 1.0 0.08262100000000001 0.541561 0.259359 1.0000\n O O22 1.0 0.917379 0.458439 0.7593590000000002 1.0000\n O O23 1.0 0.541561 0.45893999999999996 0.7593590000000002 1.0000\n O O24 1.0 0.45893999999999996 0.9173789999999997 0.259359 1.0000\n Si Si1 1.0 0.418656787 0.20515797999999996 0.6258590000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e6dc0bc-8aee-48b6-bf5f-e2666aa539f1", "mp_id": "mp-558208", "action_prompt": "Insert a V atom in the line between atoms at indices 14 and 8, and the inserted atom must be 5.69 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4In4As8O28\n_chemical_formula_sum \"Rb4 In4 As8 O28\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4In4As8O28V\n_chemical_formula_sum \"Rb4 In4 As8 O28 V1\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n V V1 1.0 0.11956320899999998 0.6478400299999999 0.7990498450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5363f5b-76c9-48c9-b7c7-7bc5d4998b65", "mp_id": "mp-561165", "action_prompt": "Insert a Bi atom in the line between atoms at indices 39 and 9, and the inserted atom must be 2.43 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6Bi12O30\n_chemical_formula_sum \"V6 Bi12 O30\"\n_cell_length_a 11.26970933\n_cell_length_b 11.26970933\n_cell_length_c 5.469955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.31418871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.583076 0.917276 0.75 1.0000\n V V2 1.0 0.416924 0.082724 0.25 1.0000\n V V3 1.0 0.917276 0.583076 0.75 1.0000\n V V4 1.0 0.082724 0.416924 0.25 1.0000\n V V5 1.0 0.266253 0.266253 0.75 1.0000\n V V6 1.0 0.7337469999999999 0.733747 0.25 1.0000\n Bi Bi1 1.0 0.424244 0.7492020000000001 0.25 1.0000\n Bi Bi2 1.0 0.575756 0.250798 0.75 1.0000\n Bi Bi3 1.0 0.7492020000000001 0.424244 0.25 1.0000\n Bi Bi4 1.0 0.2507980000000001 0.5757560000000002 0.75 1.0000\n Bi Bi5 1.0 0.759005 0.085106 0.25 1.0000\n Bi Bi6 1.0 0.240995 0.9148940000000002 0.75 1.0000\n Bi Bi7 1.0 0.085106 0.7590050000000002 0.25 1.0000\n Bi Bi8 1.0 0.914894 0.240995 0.75 1.0000\n Bi Bi9 1.0 0.085685 0.085685 0.25 1.0000\n Bi Bi10 1.0 0.914315 0.914315 0.75 1.0000\n Bi Bi11 1.0 0.402024 0.402024 0.25 1.0000\n Bi Bi12 1.0 0.597976 0.597976 0.75 1.0000\n O O1 1.0 0.920693 0.079307 0.49999999999999994 1.0000\n O O2 1.0 0.079307 0.920693 0.0 1.0000\n O O3 1.0 0.079307 0.920693 0.49999999999999994 1.0000\n O O4 1.0 0.920693 0.079307 0.0 1.0000\n O O5 1.0 0.40950900000000007 0.590491 0.49999999999999994 1.0000\n O O6 1.0 0.590491 0.40950900000000007 0.0 1.0000\n O O7 1.0 0.590491 0.40950900000000007 0.49999999999999994 1.0000\n O O8 1.0 0.40950900000000007 0.590491 0.0 1.0000\n O O9 1.0 0.758123 0.24187700000000004 0.49999999999999994 1.0000\n O O10 1.0 0.24187700000000004 0.758123 0.0 1.0000\n O O11 1.0 0.24187700000000004 0.758123 0.49999999999999994 1.0000\n O O12 1.0 0.758123 0.24187700000000004 0.0 1.0000\n O O13 1.0 0.38899399999999995 0.222525 0.501382 1.0000\n O O14 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O18 1.0 0.611006 0.7774750000000001 0.498618 1.0000\n O O19 1.0 0.38899399999999995 0.222525 0.998618 1.0000\n O O20 1.0 0.777475 0.611006 0.001382 1.0000\n O O21 1.0 0.222525 0.388994 0.501382 1.0000\n O O22 1.0 0.84533 0.8453300000000002 0.25 1.0000\n O O23 1.0 0.15467 0.15467 0.75 1.0000\n O O24 1.0 0.993804 0.7186520000000001 0.75 1.0000\n O O25 1.0 0.006196 0.281348 0.25 1.0000\n O O26 1.0 0.718652 0.9938040000000001 0.75 1.0000\n O O27 1.0 0.281348 0.006196 0.25 1.0000\n O O28 1.0 0.222525 0.388994 0.998618 1.0000\n O O29 1.0 0.777475 0.611006 0.498618 1.0000\n O O30 1.0 0.611006 0.7774750000000001 0.001382 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6Bi12O30Bi\n_chemical_formula_sum \"V6 Bi13 O30\"\n_cell_length_a 11.26970933\n_cell_length_b 11.26970933\n_cell_length_c 5.469955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.31418871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.583076 0.917276 0.75 1.0000\n V V2 1.0 0.416924 0.082724 0.25 1.0000\n V V3 1.0 0.917276 0.583076 0.75 1.0000\n V V4 1.0 0.082724 0.416924 0.25 1.0000\n V V5 1.0 0.266253 0.266253 0.75 1.0000\n V V6 1.0 0.7337469999999999 0.733747 0.25 1.0000\n Bi Bi1 1.0 0.424244 0.7492020000000001 0.25 1.0000\n Bi Bi2 1.0 0.575756 0.250798 0.75 1.0000\n Bi Bi3 1.0 0.7492020000000001 0.424244 0.25 1.0000\n Bi Bi4 1.0 0.2507980000000001 0.5757560000000002 0.75 1.0000\n Bi Bi5 1.0 0.759005 0.085106 0.25 1.0000\n Bi Bi6 1.0 0.240995 0.9148940000000002 0.75 1.0000\n Bi Bi7 1.0 0.085106 0.7590050000000002 0.25 1.0000\n Bi Bi8 1.0 0.914894 0.240995 0.75 1.0000\n Bi Bi9 1.0 0.085685 0.085685 0.25 1.0000\n Bi Bi10 1.0 0.914315 0.914315 0.75 1.0000\n Bi Bi11 1.0 0.402024 0.402024 0.25 1.0000\n Bi Bi12 1.0 0.597976 0.597976 0.75 1.0000\n O O1 1.0 0.920693 0.079307 0.49999999999999994 1.0000\n O O2 1.0 0.079307 0.920693 0.0 1.0000\n O O3 1.0 0.079307 0.920693 0.49999999999999994 1.0000\n O O4 1.0 0.920693 0.079307 0.0 1.0000\n O O5 1.0 0.40950900000000007 0.590491 0.49999999999999994 1.0000\n O O6 1.0 0.590491 0.40950900000000007 0.0 1.0000\n O O7 1.0 0.590491 0.40950900000000007 0.49999999999999994 1.0000\n O O8 1.0 0.40950900000000007 0.590491 0.0 1.0000\n O O9 1.0 0.758123 0.24187700000000004 0.49999999999999994 1.0000\n O O10 1.0 0.24187700000000004 0.758123 0.0 1.0000\n O O11 1.0 0.24187700000000004 0.758123 0.49999999999999994 1.0000\n O O12 1.0 0.758123 0.24187700000000004 0.0 1.0000\n O O13 1.0 0.38899399999999995 0.222525 0.501382 1.0000\n O O14 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O18 1.0 0.611006 0.7774750000000001 0.498618 1.0000\n O O19 1.0 0.38899399999999995 0.222525 0.998618 1.0000\n O O20 1.0 0.777475 0.611006 0.001382 1.0000\n O O21 1.0 0.222525 0.388994 0.501382 1.0000\n O O22 1.0 0.84533 0.8453300000000002 0.25 1.0000\n O O23 1.0 0.15467 0.15467 0.75 1.0000\n O O24 1.0 0.993804 0.7186520000000001 0.75 1.0000\n O O25 1.0 0.006196 0.281348 0.25 1.0000\n O O26 1.0 0.718652 0.9938040000000001 0.75 1.0000\n O O27 1.0 0.281348 0.006196 0.25 1.0000\n O O28 1.0 0.222525 0.388994 0.998618 1.0000\n O O29 1.0 0.777475 0.611006 0.498618 1.0000\n O O30 1.0 0.611006 0.7774750000000001 0.001382 1.0000\n Bi Bi13 1.0 0.656863356 0.7598750420000002 0.40850000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e063369d-da7d-4f94-812c-7b1892d57a61", "mp_id": "mp-16136", "action_prompt": "Insert a Ar atom in the line between atoms at indices 13 and 14, and the inserted atom must be 4.84 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14Ar\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14 Ar1\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n Ar Ar1 1.0 0.31576810200000005 0.100357236 0.769878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad8f68c3-9db8-4ded-871d-c01682b2c514", "mp_id": "mp-1178577", "action_prompt": "Insert a Ac atom in the line between atoms at indices 0 and 7, and the inserted atom must be 1.55 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Fe4O12\n_chemical_formula_sum \"Al4 Fe4 O12\"\n_cell_length_a 4.96358685\n_cell_length_b 4.963348700000001\n_cell_length_c 9.494494210000001\n_cell_angle_alpha 105.15160027000002\n_cell_angle_beta 90.00137238\n_cell_angle_gamma 119.99849084000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.07576500000000004 0.1515430000000001 0.22732700000000003 1.0000\n Al Al2 1.0 0.575765 0.151543 0.727327 1.0000\n Al Al3 1.0 0.42423500000000014 0.8484570000000001 0.272673 1.0000\n Al Al4 1.0 0.924235 0.8484570000000001 0.772673 1.0000\n Fe Fe1 1.0 0.32114800000000004 0.6423360000000001 0.9634980000000001 1.0000\n Fe Fe2 1.0 0.678852 0.357664 0.036502 1.0000\n Fe Fe3 1.0 0.8211480000000002 0.642336 0.4634980000000001 1.0000\n Fe Fe4 1.0 0.178852 0.357664 0.536502 1.0000\n O O1 1.0 0.3624640000000001 0.051757 0.131088 1.0000\n O O2 1.0 0.8624640000000001 0.051756999999999984 0.631088 1.0000\n O O3 1.0 0.420624 0.55821 0.368931 1.0000\n O O4 1.0 0.9206240000000001 0.55821 0.868931 1.0000\n O O5 1.0 0.810695 0.231348 0.36893 1.0000\n O O6 1.0 0.310695 0.23134799999999991 0.86893 1.0000\n O O7 1.0 0.6893040000000004 0.7686520000000002 0.131069 1.0000\n O O8 1.0 0.18930400000000017 0.7686520000000002 0.631069 1.0000\n O O9 1.0 0.07937600000000007 0.44179 0.131069 1.0000\n O O10 1.0 0.5793760000000001 0.44179 0.631069 1.0000\n O O11 1.0 0.1375360000000001 0.948243 0.368913 1.0000\n O O12 1.0 0.6375360000000001 0.948243 0.868913 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Fe4O12Ac\n_chemical_formula_sum \"Al4 Fe4 O12 Ac1\"\n_cell_length_a 4.96358685\n_cell_length_b 4.963348700000001\n_cell_length_c 9.494494210000001\n_cell_angle_alpha 105.15160027000002\n_cell_angle_beta 90.00137238\n_cell_angle_gamma 119.99849084000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.07576500000000004 0.1515430000000001 0.22732700000000003 1.0000\n Al Al2 1.0 0.575765 0.151543 0.727327 1.0000\n Al Al3 1.0 0.42423500000000014 0.8484570000000001 0.272673 1.0000\n Al Al4 1.0 0.924235 0.8484570000000001 0.772673 1.0000\n Fe Fe1 1.0 0.32114800000000004 0.6423360000000001 0.9634980000000001 1.0000\n Fe Fe2 1.0 0.678852 0.357664 0.036502 1.0000\n Fe Fe3 1.0 0.8211480000000002 0.642336 0.4634980000000001 1.0000\n Fe Fe4 1.0 0.178852 0.357664 0.536502 1.0000\n O O1 1.0 0.3624640000000001 0.051757 0.131088 1.0000\n O O2 1.0 0.8624640000000001 0.051756999999999984 0.631088 1.0000\n O O3 1.0 0.420624 0.55821 0.368931 1.0000\n O O4 1.0 0.9206240000000001 0.55821 0.868931 1.0000\n O O5 1.0 0.810695 0.231348 0.36893 1.0000\n O O6 1.0 0.310695 0.23134799999999991 0.86893 1.0000\n O O7 1.0 0.6893040000000004 0.7686520000000002 0.131069 1.0000\n O O8 1.0 0.18930400000000017 0.7686520000000002 0.631069 1.0000\n O O9 1.0 0.07937600000000007 0.44179 0.131069 1.0000\n O O10 1.0 0.5793760000000001 0.44179 0.631069 1.0000\n O O11 1.0 0.1375360000000001 0.948243 0.368913 1.0000\n O O12 1.0 0.6375360000000001 0.948243 0.868913 1.0000\n Ac Ac1 1.0 0.13277211100000005 0.26552791300000006 0.39830077500000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7f02941-ab88-463a-8cd5-9d78685de693", "mp_id": "mp-1234848", "action_prompt": "Insert a Al atom in the line between atoms at indices 31 and 37, and the inserted atom must be 1.30 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgAg14Pb6O18\n_chemical_formula_sum \"Mg1 Ag14 Pb6 O18\"\n_cell_length_a 9.08901966\n_cell_length_b 8.95184834\n_cell_length_c 8.79319796\n_cell_angle_alpha 72.02934903\n_cell_angle_beta 106.18165753\n_cell_angle_gamma 106.745119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37703822 0.36886412000000013 0.3692623199999998 1.0000\n Ag Ag1 1.0 0.8289044100000001 0.14508385 0.69280311 1.0000\n Ag Ag2 1.0 0.16889400999999993 0.32510344999999996 0.85828691 1.0000\n Ag Ag3 1.0 0.6437927 0.81950193 0.82438997 1.0000\n Ag Ag4 1.0 0.5042772 0.011604159999999988 0.48662928 1.0000\n Ag Ag5 1.0 0.05353154000000001 0.91921383 0.90314772 1.0000\n Ag Ag6 1.0 0.23971835 0.7606979200000001 0.73655672 1.0000\n Ag Ag7 1.0 0.4117889 0.6011872 0.61494387 1.0000\n Ag Ag8 1.0 0.6988227999999999 0.3832443 0.4196943 1.0000\n Ag Ag9 1.0 0.74326415 0.22429065 0.21843104 1.0000\n Ag Ag10 1.0 0.9549538100000001 0.09461169999999999 0.09989119 1.0000\n Ag Ag11 1.0 0.04762983999999999 0.52211665 0.52083821 1.0000\n Ag Ag12 1.0 0.8261152600000001 0.67275579 0.16184908 1.0000\n Ag Ag13 1.0 0.15545319999999993 0.84712184 0.31301697 1.0000\n Ag Ag14 1.0 0.50075726 0.48841676 0.01489279 1.0000\n Pb Pb1 1.0 0.49304102 0.16450241 0.83374412 1.0000\n Pb Pb2 1.0 0.82348754 0.49118710000000004 0.83210515 1.0000\n Pb Pb3 1.0 0.12717108 0.14999909 0.51505065 1.0000\n Pb Pb4 1.0 0.81601933 0.8244004299999999 0.49119050000000003 1.0000\n Pb Pb5 1.0 0.14399578 0.51876853 0.14901995 1.0000\n Pb Pb6 1.0 0.49111002 0.83390116 0.16169973999999998 1.0000\n O O1 1.0 0.76661114 0.21832190000000004 0.87084824 1.0000\n O O2 1.0 0.55855169 0.43265490000000006 0.82184262 1.0000\n O O3 1.0 0.8628542 0.09114395 0.48413365 1.0000\n O O4 1.0 0.23196447 0.14315395999999997 0.7969814 1.0000\n O O5 1.0 0.83444763 0.76325142 0.76904469 1.0000\n O O6 1.0 0.46506989000000004 0.8895324399999999 0.88366437 1.0000\n O O7 1.0 0.09449565000000004 0.52107036 0.88720097 1.0000\n O O8 1.0 0.47138828 0.21127181 0.55087003 1.0000\n O O9 1.0 0.8345687300000002 0.5632808800000001 0.5628446499999996 1.0000\n O O10 1.0 0.51450747 0.09498373 0.1029692 1.0000\n O O11 1.0 0.22153204 0.4622694299999999 0.43216009 1.0000\n O O12 1.0 0.8858768700000001 0.48148207 0.11042095 1.0000\n O O13 1.0 0.55167014 0.81084744 0.43493045 1.0000\n O O14 1.0 0.17066697 0.26211241 0.23196784 1.0000\n O O15 1.0 0.7609650999999998 0.85826 0.21541757 1.0000\n O O16 1.0 0.43165876999999997 0.55975926 0.18995408 1.0000\n O O17 1.0 0.08080921 0.88512182 0.5036426599999999 1.0000\n O O18 1.0 0.22201836000000003 0.78262934 0.13107995 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgAg14Pb6O18Al\n_chemical_formula_sum \"Mg1 Ag14 Pb6 O18 Al1\"\n_cell_length_a 9.08901966\n_cell_length_b 8.95184834\n_cell_length_c 8.79319796\n_cell_angle_alpha 72.02934903\n_cell_angle_beta 106.18165753\n_cell_angle_gamma 106.745119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37703822 0.36886412000000013 0.3692623199999998 1.0000\n Ag Ag1 1.0 0.8289044100000001 0.14508385 0.69280311 1.0000\n Ag Ag2 1.0 0.16889400999999993 0.32510344999999996 0.85828691 1.0000\n Ag Ag3 1.0 0.6437927 0.81950193 0.82438997 1.0000\n Ag Ag4 1.0 0.5042772 0.011604159999999988 0.48662928 1.0000\n Ag Ag5 1.0 0.05353154000000001 0.91921383 0.90314772 1.0000\n Ag Ag6 1.0 0.23971835 0.7606979200000001 0.73655672 1.0000\n Ag Ag7 1.0 0.4117889 0.6011872 0.61494387 1.0000\n Ag Ag8 1.0 0.6988227999999999 0.3832443 0.4196943 1.0000\n Ag Ag9 1.0 0.74326415 0.22429065 0.21843104 1.0000\n Ag Ag10 1.0 0.9549538100000001 0.09461169999999999 0.09989119 1.0000\n Ag Ag11 1.0 0.04762983999999999 0.52211665 0.52083821 1.0000\n Ag Ag12 1.0 0.8261152600000001 0.67275579 0.16184908 1.0000\n Ag Ag13 1.0 0.15545319999999993 0.84712184 0.31301697 1.0000\n Ag Ag14 1.0 0.50075726 0.48841676 0.01489279 1.0000\n Pb Pb1 1.0 0.49304102 0.16450241 0.83374412 1.0000\n Pb Pb2 1.0 0.82348754 0.49118710000000004 0.83210515 1.0000\n Pb Pb3 1.0 0.12717108 0.14999909 0.51505065 1.0000\n Pb Pb4 1.0 0.81601933 0.8244004299999999 0.49119050000000003 1.0000\n Pb Pb5 1.0 0.14399578 0.51876853 0.14901995 1.0000\n Pb Pb6 1.0 0.49111002 0.83390116 0.16169973999999998 1.0000\n O O1 1.0 0.76661114 0.21832190000000004 0.87084824 1.0000\n O O2 1.0 0.55855169 0.43265490000000006 0.82184262 1.0000\n O O3 1.0 0.8628542 0.09114395 0.48413365 1.0000\n O O4 1.0 0.23196447 0.14315395999999997 0.7969814 1.0000\n O O5 1.0 0.83444763 0.76325142 0.76904469 1.0000\n O O6 1.0 0.46506989000000004 0.8895324399999999 0.88366437 1.0000\n O O7 1.0 0.09449565000000004 0.52107036 0.88720097 1.0000\n O O8 1.0 0.47138828 0.21127181 0.55087003 1.0000\n O O9 1.0 0.8345687300000002 0.5632808800000001 0.5628446499999996 1.0000\n O O10 1.0 0.51450747 0.09498373 0.1029692 1.0000\n O O11 1.0 0.22153204 0.4622694299999999 0.43216009 1.0000\n O O12 1.0 0.8858768700000001 0.48148207 0.11042095 1.0000\n O O13 1.0 0.55167014 0.81084744 0.43493045 1.0000\n O O14 1.0 0.17066697 0.26211241 0.23196784 1.0000\n O O15 1.0 0.7609650999999998 0.85826 0.21541757 1.0000\n O O16 1.0 0.43165876999999997 0.55975926 0.18995408 1.0000\n O O17 1.0 0.08080921 0.88512182 0.5036426599999999 1.0000\n O O18 1.0 0.22201836000000003 0.78262934 0.13107995 1.0000\n Al Al1 1.0 0.18170747911000001 0.58193665637 0.45238965730999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecc92d2c-cfff-4f88-be84-7a98eeab93ee", "mp_id": "mp-1193201", "action_prompt": "Insert a Sg atom in the line between atoms at indices 7 and 6, and the inserted atom must be 5.42 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd12Se12N4\n_chemical_formula_sum \"Gd12 Se12 N4\"\n_cell_length_a 4.00144105\n_cell_length_b 12.65259632\n_cell_length_c 13.22567041\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.065589 0.36751457 1.0000\n Gd Gd2 1.0 0.25 0.565589 0.13248543 1.0000\n Gd Gd3 1.0 0.75 0.934411 0.63248543 1.0000\n Gd Gd4 1.0 0.75 0.43441099999999994 0.8675145699999999 1.0000\n Gd Gd5 1.0 0.25 0.70527548 0.35922383 1.0000\n Gd Gd6 1.0 0.25 0.20527548 0.14077617 1.0000\n Gd Gd7 1.0 0.75 0.29472452 0.64077617 1.0000\n Gd Gd8 1.0 0.75 0.79472452 0.8592238299999998 1.0000\n Gd Gd9 1.0 0.25 0.54253084 0.65097343 1.0000\n Gd Gd10 1.0 0.25 0.04253084 0.8490265699999998 1.0000\n Gd Gd11 1.0 0.75 0.45746916 0.34902657 1.0000\n Gd Gd12 1.0 0.75 0.9574691599999999 0.15097343 1.0000\n Se Se1 1.0 0.25 0.87032182 0.9948871999999999 1.0000\n Se Se2 1.0 0.25 0.37032182 0.5051128 1.0000\n Se Se3 1.0 0.75 0.12967818 0.0051128 1.0000\n Se Se4 1.0 0.75 0.62967818 0.49488719999999997 1.0000\n Se Se5 1.0 0.25 0.09490676 0.60433627 1.0000\n Se Se6 1.0 0.25 0.59490676 0.8956637299999999 1.0000\n Se Se7 1.0 0.75 0.9050932399999999 0.39566373 1.0000\n Se Se8 1.0 0.75 0.40509324 0.10433627 1.0000\n Se Se9 1.0 0.25 0.77572667 0.68850269 1.0000\n Se Se10 1.0 0.25 0.27572667 0.8114973099999998 1.0000\n Se Se11 1.0 0.75 0.22427333 0.31149731 1.0000\n Se Se12 1.0 0.75 0.72427333 0.18850269 1.0000\n N N1 1.0 0.25 0.03844908 0.20343364999999997 1.0000\n N N2 1.0 0.25 0.53844908 0.29656635 1.0000\n N N3 1.0 0.75 0.96155092 0.79656635 1.0000\n N N4 1.0 0.75 0.4615509199999999 0.7034336499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd12Se12N4Sg\n_chemical_formula_sum \"Gd12 Se12 N4 Sg1\"\n_cell_length_a 4.00144105\n_cell_length_b 12.65259632\n_cell_length_c 13.22567041\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.065589 0.36751457 1.0000\n Gd Gd2 1.0 0.25 0.565589 0.13248543 1.0000\n Gd Gd3 1.0 0.75 0.934411 0.63248543 1.0000\n Gd Gd4 1.0 0.75 0.43441099999999994 0.8675145699999999 1.0000\n Gd Gd5 1.0 0.25 0.70527548 0.35922383 1.0000\n Gd Gd6 1.0 0.25 0.20527548 0.14077617 1.0000\n Gd Gd7 1.0 0.75 0.29472452 0.64077617 1.0000\n Gd Gd8 1.0 0.75 0.79472452 0.8592238299999998 1.0000\n Gd Gd9 1.0 0.25 0.54253084 0.65097343 1.0000\n Gd Gd10 1.0 0.25 0.04253084 0.8490265699999998 1.0000\n Gd Gd11 1.0 0.75 0.45746916 0.34902657 1.0000\n Gd Gd12 1.0 0.75 0.9574691599999999 0.15097343 1.0000\n Se Se1 1.0 0.25 0.87032182 0.9948871999999999 1.0000\n Se Se2 1.0 0.25 0.37032182 0.5051128 1.0000\n Se Se3 1.0 0.75 0.12967818 0.0051128 1.0000\n Se Se4 1.0 0.75 0.62967818 0.49488719999999997 1.0000\n Se Se5 1.0 0.25 0.09490676 0.60433627 1.0000\n Se Se6 1.0 0.25 0.59490676 0.8956637299999999 1.0000\n Se Se7 1.0 0.75 0.9050932399999999 0.39566373 1.0000\n Se Se8 1.0 0.75 0.40509324 0.10433627 1.0000\n Se Se9 1.0 0.25 0.77572667 0.68850269 1.0000\n Se Se10 1.0 0.25 0.27572667 0.8114973099999998 1.0000\n Se Se11 1.0 0.75 0.22427333 0.31149731 1.0000\n Se Se12 1.0 0.75 0.72427333 0.18850269 1.0000\n N N1 1.0 0.25 0.03844908 0.20343364999999997 1.0000\n N N2 1.0 0.25 0.53844908 0.29656635 1.0000\n N N3 1.0 0.75 0.96155092 0.79656635 1.0000\n N N4 1.0 0.75 0.4615509199999999 0.7034336499999998 1.0000\n Sg Sg1 1.0 0.75 0.40472452000000003 0.6888346551999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4af98475-d1b7-4df3-9bc4-de12c925bec0", "mp_id": "mp-1192980", "action_prompt": "Insert a Bi atom in the line between atoms at indices 5 and 17, and the inserted atom must be 9.08 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb10In8Pd4\n_chemical_formula_sum \"Tb10 In8 Pd4\"\n_cell_length_a 8.06403957\n_cell_length_b 18.26175944\n_cell_length_c 3.648529\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Tb Tb2 1.0 0.0 0.0 0.0 1.0000\n Tb Tb3 1.0 0.7431716400000004 0.28030225 0.0 1.0000\n Tb Tb4 1.0 0.25682836 0.7196977500000001 0.0 1.0000\n Tb Tb5 1.0 0.75682836 0.78030225 0.0 1.0000\n Tb Tb6 1.0 0.24317164 0.21969775000000002 0.0 1.0000\n Tb Tb7 1.0 0.61754003 0.08281809 0.0 1.0000\n Tb Tb8 1.0 0.38245997000000015 0.9171819100000002 0.0 1.0000\n Tb Tb9 1.0 0.8824599700000003 0.58281809 0.0 1.0000\n Tb Tb10 1.0 0.11754003000000005 0.41718191 0.0 1.0000\n In In1 1.0 0.70983353 0.9309458700000001 0.4999999999999998 1.0000\n In In2 1.0 0.29016647 0.06905413 0.4999999999999998 1.0000\n In In3 1.0 0.7901664700000003 0.43094587 0.4999999999999998 1.0000\n In In4 1.0 0.20983353 0.56905413 0.4999999999999998 1.0000\n In In5 1.0 0.57620781 0.65013851 0.4999999999999998 1.0000\n In In6 1.0 0.42379219 0.34986149 0.4999999999999998 1.0000\n In In7 1.0 0.9237921900000003 0.15013851 0.4999999999999998 1.0000\n In In8 1.0 0.07620781 0.84986149 0.4999999999999998 1.0000\n Pd Pd1 1.0 0.5273495200000003 0.19538083 0.4999999999999998 1.0000\n Pd Pd2 1.0 0.47265048000000015 0.80461917 0.4999999999999998 1.0000\n Pd Pd3 1.0 0.97265048 0.69538083 0.4999999999999998 1.0000\n Pd Pd4 1.0 0.02734952 0.30461917 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb10In8Pd4Bi\n_chemical_formula_sum \"Tb10 In8 Pd4 Bi1\"\n_cell_length_a 8.06403957\n_cell_length_b 18.26175944\n_cell_length_c 3.648529\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Tb Tb2 1.0 0.0 0.0 0.0 1.0000\n Tb Tb3 1.0 0.7431716400000004 0.28030225 0.0 1.0000\n Tb Tb4 1.0 0.25682836 0.7196977500000001 0.0 1.0000\n Tb Tb5 1.0 0.75682836 0.78030225 0.0 1.0000\n Tb Tb6 1.0 0.24317164 0.21969775000000002 0.0 1.0000\n Tb Tb7 1.0 0.61754003 0.08281809 0.0 1.0000\n Tb Tb8 1.0 0.38245997000000015 0.9171819100000002 0.0 1.0000\n Tb Tb9 1.0 0.8824599700000003 0.58281809 0.0 1.0000\n Tb Tb10 1.0 0.11754003000000005 0.41718191 0.0 1.0000\n In In1 1.0 0.70983353 0.9309458700000001 0.4999999999999998 1.0000\n In In2 1.0 0.29016647 0.06905413 0.4999999999999998 1.0000\n In In3 1.0 0.7901664700000003 0.43094587 0.4999999999999998 1.0000\n In In4 1.0 0.20983353 0.56905413 0.4999999999999998 1.0000\n In In5 1.0 0.57620781 0.65013851 0.4999999999999998 1.0000\n In In6 1.0 0.42379219 0.34986149 0.4999999999999998 1.0000\n In In7 1.0 0.9237921900000003 0.15013851 0.4999999999999998 1.0000\n In In8 1.0 0.07620781 0.84986149 0.4999999999999998 1.0000\n Pd Pd1 1.0 0.5273495200000003 0.19538083 0.4999999999999998 1.0000\n Pd Pd2 1.0 0.47265048000000015 0.80461917 0.4999999999999998 1.0000\n Pd Pd3 1.0 0.97265048 0.69538083 0.4999999999999998 1.0000\n Pd Pd4 1.0 0.02734952 0.30461917 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.11394163557999998 0.7074444847600001 0.38699999999999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f68e83a1-9bca-493c-9b99-129648c66c42", "mp_id": "mp-1030516", "action_prompt": "Insert a Er atom in the line between atoms at indices 10 and 0, and the inserted atom must be 1.82 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2\"\n_cell_length_a 3.34368152\n_cell_length_b 3.3436815200000005\n_cell_length_c 38.056017\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.9999905\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.707649 1.0000\n Te Te2 1.0 0.3333330000000001 0.666667 0.60747 1.0000\n Mo Mo1 1.0 0.3333330000000001 0.666667 0.09392 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.666667 0.469622 1.0000\n W W1 1.0 0.6666670000000001 0.333333 0.281821 1.0000\n W W2 1.0 0.6666670000000001 0.333333 0.6575679999999999 1.0000\n Se Se1 1.0 0.6666670000000001 0.333333 0.050158999999999995 1.0000\n Se Se2 1.0 0.6666670000000001 0.333333 0.425874 1.0000\n Se Se3 1.0 0.6666670000000001 0.333333 0.13767299999999996 1.0000\n Se Se4 1.0 0.6666670000000001 0.333333 0.513397 1.0000\n S S1 1.0 0.3333330000000001 0.666667 0.32179 1.0000\n S S2 1.0 0.3333330000000001 0.666667 0.241804 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2Er\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2 Er1\"\n_cell_length_a 3.34368152\n_cell_length_b 3.3436815200000005\n_cell_length_c 38.056017\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.9999905\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.707649 1.0000\n Te Te2 1.0 0.3333330000000001 0.666667 0.60747 1.0000\n Mo Mo1 1.0 0.3333330000000001 0.666667 0.09392 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.666667 0.469622 1.0000\n W W1 1.0 0.6666670000000001 0.333333 0.281821 1.0000\n W W2 1.0 0.6666670000000001 0.333333 0.6575679999999999 1.0000\n Se Se1 1.0 0.6666670000000001 0.333333 0.050158999999999995 1.0000\n Se Se2 1.0 0.6666670000000001 0.333333 0.425874 1.0000\n Se Se3 1.0 0.6666670000000001 0.333333 0.13767299999999996 1.0000\n Se Se4 1.0 0.6666670000000001 0.333333 0.513397 1.0000\n S S1 1.0 0.3333330000000001 0.666667 0.32179 1.0000\n S S2 1.0 0.3333330000000001 0.666667 0.241804 1.0000\n Er Er1 1.0 0.3333330000000001 0.666667 0.36963651599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8fe4d38-ff0c-4559-8147-05528e4083ad", "mp_id": "mp-1111200", "action_prompt": "Insert a P atom in the line between atoms at indices 1 and 4, and the inserted atom must be 3.44 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2TlAsI6\n_chemical_formula_sum \"K2 Tl1 As1 I6\"\n_cell_length_a 8.68891116\n_cell_length_b 8.68891116\n_cell_length_c 8.68891116\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Tl Tl1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.765968 0.23403199999999996 0.234032 1.0000\n I I2 1.0 0.2340320000000002 0.2340319999999999 0.765968 1.0000\n I I3 1.0 0.2340320000000001 0.765968 0.765968 1.0000\n I I4 1.0 0.234032 0.765968 0.234032 1.0000\n I I5 1.0 0.7659680000000003 0.2340319999999999 0.765968 1.0000\n I I6 1.0 0.7659680000000001 0.765968 0.234032 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2TlAsI6P\n_chemical_formula_sum \"K2 Tl1 As1 I6 P1\"\n_cell_length_a 8.68891116\n_cell_length_b 8.68891116\n_cell_length_c 8.68891116\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Tl Tl1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.765968 0.23403199999999996 0.234032 1.0000\n I I2 1.0 0.2340320000000002 0.2340319999999999 0.765968 1.0000\n I I3 1.0 0.2340320000000001 0.765968 0.765968 1.0000\n I I4 1.0 0.234032 0.765968 0.234032 1.0000\n I I5 1.0 0.7659680000000003 0.2340319999999999 0.765968 1.0000\n I I6 1.0 0.7659680000000001 0.765968 0.234032 1.0000\n P P1 1.0 0.65761472 0.23738527999999998 0.23738527999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1e03e35-a632-4843-b630-423fe6e350ba", "mp_id": "mp-545706", "action_prompt": "Insert a As atom in the line between atoms at indices 9 and 0, and the inserted atom must be 3.90 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca3Cu2Br2O4\n_chemical_formula_sum \"Ca3 Cu2 Br2 O4\"\n_cell_length_a 12.26960226\n_cell_length_b 12.26960226\n_cell_length_c 12.26960226\n_cell_angle_alpha 161.80740200000002\n_cell_angle_beta 161.80740200000002\n_cell_angle_gamma 25.838674319999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.867426 0.867426 0.0 1.0000\n Ca Ca2 1.0 0.13257399999999997 0.132574 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5657629999999998 0.565763 0.0 1.0000\n Cu Cu2 1.0 0.4342369999999998 0.43423700000000004 0.0 1.0000\n Br Br1 1.0 0.692119 0.692119 0.0 1.0000\n Br Br2 1.0 0.3078809999999999 0.307881 0.0 1.0000\n O O1 1.0 0.567844 0.06784399999999999 0.4999999999999999 1.0000\n O O2 1.0 0.4321559999999999 0.9321560000000001 0.4999999999999999 1.0000\n O O3 1.0 0.06784400000000003 0.567844 0.4999999999999999 1.0000\n O O4 1.0 0.932156 0.432156 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca3Cu2Br2O4As\n_chemical_formula_sum \"Ca3 Cu2 Br2 O4 As1\"\n_cell_length_a 12.26960226\n_cell_length_b 12.26960226\n_cell_length_c 12.26960226\n_cell_angle_alpha 161.80740200000002\n_cell_angle_beta 161.80740200000002\n_cell_angle_gamma 25.838674319999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.867426 0.867426 0.0 1.0000\n Ca Ca2 1.0 0.13257399999999997 0.132574 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5657629999999998 0.565763 0.0 1.0000\n Cu Cu2 1.0 0.4342369999999998 0.43423700000000004 0.0 1.0000\n Br Br1 1.0 0.692119 0.692119 0.0 1.0000\n Br Br2 1.0 0.3078809999999999 0.307881 0.0 1.0000\n O O1 1.0 0.567844 0.06784399999999999 0.4999999999999999 1.0000\n O O2 1.0 0.4321559999999999 0.9321560000000001 0.4999999999999999 1.0000\n O O3 1.0 0.06784400000000003 0.567844 0.4999999999999999 1.0000\n O O4 1.0 0.932156 0.432156 0.4999999999999999 1.0000\n As As1 1.0 0.23015914599999995 0.6286591460000001 0.3984999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12b1c7a0-0c47-4c35-b099-62fa7b5c3083", "mp_id": "mp-1523289", "action_prompt": "Insert a Db atom in the line between atoms at indices 5 and 14, and the inserted atom must be 2.55 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaSn4O12\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaSn4O12Db\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12 Db1\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n Db Db1 1.0 0.17305463031999999 0.32565442928000005 0.48338495064000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31432c68-cee3-4f61-92f5-68b4b7a45088", "mp_id": "mp-559163", "action_prompt": "Insert a Mc atom in the line between atoms at indices 14 and 24, and the inserted atom must be 3.31 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Fe4As8O28\n_chemical_formula_sum \"K4 Fe4 As8 O28\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Fe4As8O28Mc\n_chemical_formula_sum \"K4 Fe4 As8 O28 Mc1\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n Mc Mc1 1.0 0.39137451999999995 0.53526704 0.69458636 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3780cbd-28fd-4496-a836-b9ae7dd422dd", "mp_id": "mp-1176298", "action_prompt": "Insert a Tc atom in the line between atoms at indices 26 and 16, and the inserted atom must be 4.17 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 2.943337\n_cell_length_b 10.048640040000002\n_cell_length_c 10.16174457\n_cell_angle_alpha 107.81864797\n_cell_angle_beta 90.88685677000001\n_cell_angle_gamma 91.41449181999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.996358 0.258597 0.251768 1.0000\n Li Li2 1.0 0.493504 0.50382 0.755246 1.0000\n Li Li3 1.0 0.9945170000000001 0.74439 0.250699 1.0000\n Li Li4 1.0 0.501833 0.49930300000000005 0.24751400000000004 1.0000\n Li Li5 1.0 0.0037910000000000053 0.7436760000000001 0.7426590000000001 1.0000\n Li Li6 1.0 0.505763 0.9932109999999998 0.26017 1.0000\n Li Li7 1.0 0.5007570000000001 0.007050000000000035 0.7387120000000001 1.0000\n Li Li8 1.0 0.013598000000000002 0.246156 0.746369 1.0000\n Li Li9 1.0 0.9874760000000002 0.005207000000000015 0.510508 1.0000\n Mn Mn1 1.0 0.9850340000000001 0.999655 0.003302 1.0000\n Mn Mn2 1.0 0.5128890000000002 0.24474000000000004 0.499701 1.0000\n Co Co1 1.0 0.014614000000000002 0.492838 0.99782 1.0000\n Co Co2 1.0 0.48929400000000006 0.7595209999999998 0.499236 1.0000\n Co Co3 1.0 0.012237 0.500377 0.495916 1.0000\n Co Co4 1.0 0.5049989999999999 0.747903 0.002202 1.0000\n Co Co5 1.0 0.491717 0.254725 0.9964670000000001 1.0000\n O O1 1.0 0.4990780000000001 0.107085 0.112314 1.0000\n O O2 1.0 0.024744999999999996 0.368736 0.602448 1.0000\n O O3 1.0 0.516932 0.625741 0.111867 1.0000\n O O4 1.0 0.997 0.379449 0.120571 1.0000\n O O5 1.0 0.4723 0.62497 0.608172 1.0000\n O O6 1.0 0.9655090000000001 0.8743399999999999 0.11750799999999999 1.0000\n O O7 1.0 0.950764 0.862928 0.617522 1.0000\n O O8 1.0 0.5029 0.137968 0.617263 1.0000\n O O9 1.0 0.542304 0.376916 0.3855 1.0000\n O O10 1.0 0.03836 0.632542 0.884887 1.0000\n O O11 1.0 0.4921730000000001 0.859278 0.385601 1.0000\n O O12 1.0 0.025949000000000003 0.627149 0.389785 1.0000\n O O13 1.0 0.4748 0.883435 0.8979 1.0000\n O O14 1.0 0.0007080000000000029 0.140354 0.388872 1.0000\n O O15 1.0 0.9897130000000001 0.11505900000000004 0.8857790000000001 1.0000\n O O16 1.0 0.4983850000000001 0.3828829999999999 0.8757249999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Tc\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Tc1\"\n_cell_length_a 2.943337\n_cell_length_b 10.048640040000002\n_cell_length_c 10.16174457\n_cell_angle_alpha 107.81864797\n_cell_angle_beta 90.88685677000001\n_cell_angle_gamma 91.41449181999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.996358 0.258597 0.251768 1.0000\n Li Li2 1.0 0.493504 0.50382 0.755246 1.0000\n Li Li3 1.0 0.9945170000000001 0.74439 0.250699 1.0000\n Li Li4 1.0 0.501833 0.49930300000000005 0.24751400000000004 1.0000\n Li Li5 1.0 0.0037910000000000053 0.7436760000000001 0.7426590000000001 1.0000\n Li Li6 1.0 0.505763 0.9932109999999998 0.26017 1.0000\n Li Li7 1.0 0.5007570000000001 0.007050000000000035 0.7387120000000001 1.0000\n Li Li8 1.0 0.013598000000000002 0.246156 0.746369 1.0000\n Li Li9 1.0 0.9874760000000002 0.005207000000000015 0.510508 1.0000\n Mn Mn1 1.0 0.9850340000000001 0.999655 0.003302 1.0000\n Mn Mn2 1.0 0.5128890000000002 0.24474000000000004 0.499701 1.0000\n Co Co1 1.0 0.014614000000000002 0.492838 0.99782 1.0000\n Co Co2 1.0 0.48929400000000006 0.7595209999999998 0.499236 1.0000\n Co Co3 1.0 0.012237 0.500377 0.495916 1.0000\n Co Co4 1.0 0.5049989999999999 0.747903 0.002202 1.0000\n Co Co5 1.0 0.491717 0.254725 0.9964670000000001 1.0000\n O O1 1.0 0.4990780000000001 0.107085 0.112314 1.0000\n O O2 1.0 0.024744999999999996 0.368736 0.602448 1.0000\n O O3 1.0 0.516932 0.625741 0.111867 1.0000\n O O4 1.0 0.997 0.379449 0.120571 1.0000\n O O5 1.0 0.4723 0.62497 0.608172 1.0000\n O O6 1.0 0.9655090000000001 0.8743399999999999 0.11750799999999999 1.0000\n O O7 1.0 0.950764 0.862928 0.617522 1.0000\n O O8 1.0 0.5029 0.137968 0.617263 1.0000\n O O9 1.0 0.542304 0.376916 0.3855 1.0000\n O O10 1.0 0.03836 0.632542 0.884887 1.0000\n O O11 1.0 0.4921730000000001 0.859278 0.385601 1.0000\n O O12 1.0 0.025949000000000003 0.627149 0.389785 1.0000\n O O13 1.0 0.4748 0.883435 0.8979 1.0000\n O O14 1.0 0.0007080000000000029 0.140354 0.388872 1.0000\n O O15 1.0 0.9897130000000001 0.11505900000000004 0.8857790000000001 1.0000\n O O16 1.0 0.4983850000000001 0.3828829999999999 0.8757249999999999 1.0000\n Tc Tc1 1.0 0.4961640900000001 0.42451044600000004 0.22764111400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f4507f9-214d-4440-9c8a-b5f3071ebd81", "mp_id": "mp-550300", "action_prompt": "Insert a At atom in the line between atoms at indices 12 and 3, and the inserted atom must be 5.15 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbNa7Co2O6\n_chemical_formula_sum \"Rb1 Na7 Co2 O6\"\n_cell_length_a 5.87513627\n_cell_length_b 5.87513627\n_cell_length_c 10.814337349999999\n_cell_angle_alpha 88.75479323\n_cell_angle_beta 88.75479323\n_cell_angle_gamma 44.360227630000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 1.1543861972528196e-18 1.6892395767775637e-18 0.4999999999999999 1.0000\n Na Na1 1.0 0.8557000000000006 0.8556999999999997 0.220565 1.0000\n Na Na2 1.0 0.726736 0.726736 0.605053 1.0000\n Na Na3 1.0 0.23242199999999996 0.232422 0.09355099999999998 1.0000\n Na Na4 1.0 0.27326400000000034 0.27326399999999984 0.39494699999999994 1.0000\n Na Na5 1.0 0.1443 0.1443 0.7794349999999999 1.0000\n Na Na6 1.0 0.7675780000000001 0.767578 0.906449 1.0000\n Na Na7 1.0 0.5000000000000002 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.584072 0.584072 0.260101 1.0000\n Co Co2 1.0 0.4159280000000004 0.41592799999999985 0.739899 1.0000\n O O1 1.0 0.5827010000000001 0.582701 0.7697459999999999 1.0000\n O O2 1.0 0.6770840000000004 0.6770839999999999 0.10554 1.0000\n O O3 1.0 0.322916 0.322916 0.89446 1.0000\n O O4 1.0 0.68568 0.68568 0.393909 1.0000\n O O5 1.0 0.4172990000000002 0.4172989999999998 0.23025399999999996 1.0000\n O O6 1.0 0.31432 0.31432 0.606091 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbNa7Co2O6At\n_chemical_formula_sum \"Rb1 Na7 Co2 O6 At1\"\n_cell_length_a 5.87513627\n_cell_length_b 5.87513627\n_cell_length_c 10.814337349999999\n_cell_angle_alpha 88.75479323\n_cell_angle_beta 88.75479323\n_cell_angle_gamma 44.360227630000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 1.1543861972528196e-18 1.6892395767775637e-18 0.4999999999999999 1.0000\n Na Na1 1.0 0.8557000000000006 0.8556999999999997 0.220565 1.0000\n Na Na2 1.0 0.726736 0.726736 0.605053 1.0000\n Na Na3 1.0 0.23242199999999996 0.232422 0.09355099999999998 1.0000\n Na Na4 1.0 0.27326400000000034 0.27326399999999984 0.39494699999999994 1.0000\n Na Na5 1.0 0.1443 0.1443 0.7794349999999999 1.0000\n Na Na6 1.0 0.7675780000000001 0.767578 0.906449 1.0000\n Na Na7 1.0 0.5000000000000002 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.584072 0.584072 0.260101 1.0000\n Co Co2 1.0 0.4159280000000004 0.41592799999999985 0.739899 1.0000\n O O1 1.0 0.5827010000000001 0.582701 0.7697459999999999 1.0000\n O O2 1.0 0.6770840000000004 0.6770839999999999 0.10554 1.0000\n O O3 1.0 0.322916 0.322916 0.89446 1.0000\n O O4 1.0 0.68568 0.68568 0.393909 1.0000\n O O5 1.0 0.4172990000000002 0.4172989999999998 0.23025399999999996 1.0000\n O O6 1.0 0.31432 0.31432 0.606091 1.0000\n At At1 1.0 0.26961503400000003 0.269615034 0.4227245990000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06815678-c872-4f25-a816-51e83f06f956", "mp_id": "mp-1208371", "action_prompt": "Insert a Au atom in the line between atoms at indices 16 and 1, and the inserted atom must be 5.83 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4\n_chemical_formula_sum \"Tl4 N8 Cl20 O4\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4Au\n_chemical_formula_sum \"Tl4 N8 Cl20 O4 Au1\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n Au Au1 1.0 0.20586568799999996 0.377 0.434637622 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f05a8d6f-32e6-4e86-8681-8f9227ee7c10", "mp_id": "mp-757215", "action_prompt": "Insert a Pr atom in the line between atoms at indices 9 and 2, and the inserted atom must be 3.06 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd5As2O12\n_chemical_formula_sum \"Gd5 As2 O12\"\n_cell_length_a 6.89701519\n_cell_length_b 6.89701519\n_cell_length_c 7.3787781\n_cell_angle_alpha 74.46528271\n_cell_angle_beta 74.46528271\n_cell_angle_gamma 51.11359275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.6969410000000003 0.6969409999999999 0.6398080000000003 1.0000\n Gd Gd2 1.0 0.6957720000000004 0.695772 0.165888 1.0000\n Gd Gd3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Gd Gd4 1.0 0.30422799999999994 0.304228 0.8341120000000001 1.0000\n Gd Gd5 1.0 0.30305899999999997 0.303059 0.36019200000000007 1.0000\n As As1 1.0 0.24268299999999993 0.7573170000000001 0.0 1.0000\n As As2 1.0 0.757317 0.242683 0.0 1.0000\n O O1 1.0 0.9993950000000004 0.9993949999999999 0.17289600000000005 1.0000\n O O2 1.0 0.8962760000000003 0.420499 0.92114 1.0000\n O O3 1.0 0.4204989999999999 0.896276 0.92114 1.0000\n O O4 1.0 0.9038009999999999 0.40206799999999987 0.4240250000000001 1.0000\n O O5 1.0 0.40206799999999987 0.903801 0.4240250000000001 1.0000\n O O6 1.0 0.499621 0.499621 0.824088 1.0000\n O O7 1.0 0.5003790000000004 0.500379 0.175912 1.0000\n O O8 1.0 0.09619899999999997 0.597932 0.575975 1.0000\n O O9 1.0 0.5979320000000001 0.09619900000000002 0.575975 1.0000\n O O10 1.0 0.10372400000000001 0.579501 0.07886 1.0000\n O O11 1.0 0.5795010000000004 0.103724 0.07886 1.0000\n O O12 1.0 0.0006049999999999558 0.0006049999999999559 0.8271040000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd5As2O12Pr\n_chemical_formula_sum \"Gd5 As2 O12 Pr1\"\n_cell_length_a 6.89701519\n_cell_length_b 6.89701519\n_cell_length_c 7.3787781\n_cell_angle_alpha 74.46528271\n_cell_angle_beta 74.46528271\n_cell_angle_gamma 51.11359275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.6969410000000003 0.6969409999999999 0.6398080000000003 1.0000\n Gd Gd2 1.0 0.6957720000000004 0.695772 0.165888 1.0000\n Gd Gd3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Gd Gd4 1.0 0.30422799999999994 0.304228 0.8341120000000001 1.0000\n Gd Gd5 1.0 0.30305899999999997 0.303059 0.36019200000000007 1.0000\n As As1 1.0 0.24268299999999993 0.7573170000000001 0.0 1.0000\n As As2 1.0 0.757317 0.242683 0.0 1.0000\n O O1 1.0 0.9993950000000004 0.9993949999999999 0.17289600000000005 1.0000\n O O2 1.0 0.8962760000000003 0.420499 0.92114 1.0000\n O O3 1.0 0.4204989999999999 0.896276 0.92114 1.0000\n O O4 1.0 0.9038009999999999 0.40206799999999987 0.4240250000000001 1.0000\n O O5 1.0 0.40206799999999987 0.903801 0.4240250000000001 1.0000\n O O6 1.0 0.499621 0.499621 0.824088 1.0000\n O O7 1.0 0.5003790000000004 0.500379 0.175912 1.0000\n O O8 1.0 0.09619899999999997 0.597932 0.575975 1.0000\n O O9 1.0 0.5979320000000001 0.09619900000000002 0.575975 1.0000\n O O10 1.0 0.10372400000000001 0.579501 0.07886 1.0000\n O O11 1.0 0.5795010000000004 0.103724 0.07886 1.0000\n O O12 1.0 0.0006049999999999558 0.0006049999999999559 0.8271040000000002 1.0000\n Pr Pr1 1.0 0.28762131599999985 0.6130527839999999 0.78805976 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "903ebb17-329c-4301-83d7-e9253cbbff74", "mp_id": "mp-22244", "action_prompt": "Insert a Fl atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.81 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Cr2O8\n_chemical_formula_sum \"Gd2 Cr2 O8\"\n_cell_length_a 5.98567858\n_cell_length_b 5.985658249999999\n_cell_length_c 5.985555230000001\n_cell_angle_alpha 106.16209605\n_cell_angle_beta 106.16227016999999\n_cell_angle_gamma 116.31405120999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.50000167 0.5000002 1.72e-06 1.0000\n Gd Gd2 1.0 0.74999823 0.25000002 0.4999985 1.0000\n Cr Cr1 1.0 0.25000079 0.74999875 0.4999992000000001 1.0000\n Cr Cr2 1.0 0.9999991499999998 0.99999861 0.99999784 1.0000\n O O1 1.0 0.82303177 0.009149140000000002 0.17665681 1.0000\n O O2 1.0 0.89635406 0.57300273 0.31387631 1.0000\n O O3 1.0 0.25912874 0.5824822099999999 0.6861250200000001 1.0000\n O O4 1.0 0.8324838299999999 0.6463661299999998 0.82334478 1.0000\n O O5 1.0 0.35363076 0.16751292000000004 0.17665531000000004 1.0000\n O O6 1.0 0.41752502999999996 0.740875 0.31387596 1.0000\n O O7 1.0 0.4269915899999999 0.10364041 0.68612354 1.0000\n O O8 1.0 0.99085438 0.17697288000000005 0.8233450100000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Cr2O8Fl\n_chemical_formula_sum \"Gd2 Cr2 O8 Fl1\"\n_cell_length_a 5.98567858\n_cell_length_b 5.985658249999999\n_cell_length_c 5.985555230000001\n_cell_angle_alpha 106.16209605\n_cell_angle_beta 106.16227016999999\n_cell_angle_gamma 116.31405120999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.50000167 0.5000002 1.72e-06 1.0000\n Gd Gd2 1.0 0.74999823 0.25000002 0.4999985 1.0000\n Cr Cr1 1.0 0.25000079 0.74999875 0.4999992000000001 1.0000\n Cr Cr2 1.0 0.9999991499999998 0.99999861 0.99999784 1.0000\n O O1 1.0 0.82303177 0.009149140000000002 0.17665681 1.0000\n O O2 1.0 0.89635406 0.57300273 0.31387631 1.0000\n O O3 1.0 0.25912874 0.5824822099999999 0.6861250200000001 1.0000\n O O4 1.0 0.8324838299999999 0.6463661299999998 0.82334478 1.0000\n O O5 1.0 0.35363076 0.16751292000000004 0.17665531000000004 1.0000\n O O6 1.0 0.41752502999999996 0.740875 0.31387596 1.0000\n O O7 1.0 0.4269915899999999 0.10364041 0.68612354 1.0000\n O O8 1.0 0.99085438 0.17697288000000005 0.8233450100000002 1.0000\n Fl Fl1 1.0 0.778455762 0.3867463279499999 0.6115529666 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c593401-488d-42e9-b0cc-25e83cff3def", "mp_id": "mp-643934", "action_prompt": "Insert a Ta atom in the line between atoms at indices 5 and 17, and the inserted atom must be 2.47 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2H4C4O8\n_chemical_formula_sum \"Cu2 H4 C4 O8\"\n_cell_length_a 7.982289\n_cell_length_b 6.326653\n_cell_length_c 8.09958624\n_cell_angle_alpha 78.7284835\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.812229 0.078157 0.2996229999999998 1.0000\n H H2 1.0 0.3122289999999998 0.921843 0.200377 1.0000\n H H3 1.0 0.1877709999999999 0.921843 0.700377 1.0000\n H H4 1.0 0.6877709999999997 0.07815700000000003 0.799623 1.0000\n C C1 1.0 0.732204 0.9742229999999998 0.238112 1.0000\n C C2 1.0 0.2322039999999999 0.025777000000000008 0.261888 1.0000\n C C3 1.0 0.267796 0.025777000000000008 0.761888 1.0000\n C C4 1.0 0.767796 0.9742230000000001 0.738112 1.0000\n O O1 1.0 0.587308 0.920134 0.296252 1.0000\n O O2 1.0 0.087308 0.07986599999999999 0.203748 1.0000\n O O3 1.0 0.412692 0.07986599999999999 0.703748 1.0000\n O O4 1.0 0.912692 0.9201340000000001 0.7962519999999996 1.0000\n O O5 1.0 0.2870519999999998 0.08928099999999999 0.391597 1.0000\n O O6 1.0 0.787052 0.910719 0.108403 1.0000\n O O7 1.0 0.712948 0.910719 0.608403 1.0000\n O O8 1.0 0.21294799999999992 0.08928100000000001 0.891597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2H4C4O8Ta\n_chemical_formula_sum \"Cu2 H4 C4 O8 Ta1\"\n_cell_length_a 7.982289\n_cell_length_b 6.326653\n_cell_length_c 8.09958624\n_cell_angle_alpha 78.7284835\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.812229 0.078157 0.2996229999999998 1.0000\n H H2 1.0 0.3122289999999998 0.921843 0.200377 1.0000\n H H3 1.0 0.1877709999999999 0.921843 0.700377 1.0000\n H H4 1.0 0.6877709999999997 0.07815700000000003 0.799623 1.0000\n C C1 1.0 0.732204 0.9742229999999998 0.238112 1.0000\n C C2 1.0 0.2322039999999999 0.025777000000000008 0.261888 1.0000\n C C3 1.0 0.267796 0.025777000000000008 0.761888 1.0000\n C C4 1.0 0.767796 0.9742230000000001 0.738112 1.0000\n O O1 1.0 0.587308 0.920134 0.296252 1.0000\n O O2 1.0 0.087308 0.07986599999999999 0.203748 1.0000\n O O3 1.0 0.412692 0.07986599999999999 0.703748 1.0000\n O O4 1.0 0.912692 0.9201340000000001 0.7962519999999996 1.0000\n O O5 1.0 0.2870519999999998 0.08928099999999999 0.391597 1.0000\n O O6 1.0 0.787052 0.910719 0.108403 1.0000\n O O7 1.0 0.712948 0.910719 0.608403 1.0000\n O O8 1.0 0.21294799999999992 0.08928100000000001 0.891597 1.0000\n Ta Ta1 1.0 0.38388427999999986 0.08527636000000001 0.85848636 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50fd37ac-e8c1-46e1-8983-efd4dfaf48e1", "mp_id": "mp-1667139", "action_prompt": "Insert a Lr atom in the line between atoms at indices 36 and 47, and the inserted atom must be 0.34 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Li8Fe4P4C4O28\n_chemical_formula_sum \"Na4 Li8 Fe4 P4 C4 O28\"\n_cell_length_a 5.06386532\n_cell_length_b 11.2248252\n_cell_length_c 10.67264271\n_cell_angle_alpha 104.4699212\n_cell_angle_beta 92.92328863\n_cell_angle_gamma 86.98602994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2584 0.37770799999999993 0.121637 1.0000\n Na Na2 1.0 0.2583619999999999 0.87863 0.622723 1.0000\n Na Na3 1.0 0.740035 0.62052 0.877239 1.0000\n Na Na4 1.0 0.7395 0.122331 0.377961 1.0000\n Li Li1 1.0 0.762507 0.15255299999999997 0.056793 1.0000\n Li Li2 1.0 0.767377 0.647816 0.557173 1.0000\n Li Li3 1.0 0.238916 0.8521839999999998 0.9445159999999999 1.0000\n Li Li4 1.0 0.236031 0.34818099999999996 0.444015 1.0000\n Li Li5 1.0 0.239655 0.163658 0.8766510000000001 1.0000\n Li Li6 1.0 0.244118 0.661082 0.375582 1.0000\n Li Li7 1.0 0.755827 0.8383689999999999 0.123394 1.0000\n Li Li8 1.0 0.746847 0.343374 0.627407 1.0000\n Fe Fe1 1.0 0.783287 0.055837 0.710412 1.0000\n Fe Fe2 1.0 0.213441 0.44724800000000003 0.7887120000000001 1.0000\n Fe Fe3 1.0 0.784519 0.5546559999999999 0.20997 1.0000\n Fe Fe4 1.0 0.21316300000000002 0.9447869999999999 0.29022 1.0000\n P P1 1.0 0.7163170000000001 0.32940800000000003 0.9174470000000001 1.0000\n P P2 1.0 0.719823 0.829729 0.417104 1.0000\n P P3 1.0 0.280424 0.6686429999999999 0.081538 1.0000\n P P4 1.0 0.279405 0.17201999999999998 0.584189 1.0000\n C C1 1.0 0.710737 0.404189 0.363305 1.0000\n C C2 1.0 0.7113710000000001 0.9033249999999999 0.86228 1.0000\n C C3 1.0 0.299903 0.5953059999999999 0.635716 1.0000\n C C4 1.0 0.287541 0.095024 0.137356 1.0000\n O O1 1.0 0.367562 0.163273 0.066456 1.0000\n O O2 1.0 0.3701420000000001 0.665417 0.564344 1.0000\n O O3 1.0 0.6320090000000003 0.835129 0.9336810000000001 1.0000\n O O4 1.0 0.631104 0.33579299999999995 0.43429 1.0000\n O O5 1.0 0.9590329999999999 0.4142169999999999 0.345327 1.0000\n O O6 1.0 0.9593130000000001 0.913169 0.843816 1.0000\n O O7 1.0 0.05324400000000001 0.5830369999999999 0.6563 1.0000\n O O8 1.0 0.03925700000000001 0.085127 0.155482 1.0000\n O O9 1.0 0.5353880000000002 0.466448 0.30793 1.0000\n O O10 1.0 0.535422 0.9654019999999999 0.807117 1.0000\n O O11 1.0 0.48173599999999994 0.534338 0.688533 1.0000\n O O12 1.0 0.46258000000000005 0.032381 0.192684 1.0000\n O O13 1.0 0.835192 0.193892 0.890269 1.0000\n O O14 1.0 0.8387180000000001 0.6946159999999999 0.390386 1.0000\n O O15 1.0 0.159972 0.803236 0.106934 1.0000\n O O16 1.0 0.163344 0.308316 0.613532 1.0000\n O O17 1.0 0.789397 0.38662699999999994 0.061891 1.0000\n O O18 1.0 0.7923670000000002 0.889215 0.560524 1.0000\n O O19 1.0 0.21142700000000003 0.607589 0.937383 1.0000\n O O20 1.0 0.204561 0.11570799999999999 0.44002500000000005 1.0000\n O O21 1.0 0.40873299999999996 0.32750999999999986 0.895591 1.0000\n O O22 1.0 0.412549 0.827553 0.39393000000000006 1.0000\n O O23 1.0 0.587154 0.672056 0.104369 1.0000\n O O24 1.0 0.586649 0.17383699999999996 0.605714 1.0000\n O O25 1.0 0.16856200000000007 0.5981389999999999 0.173941 1.0000\n O O26 1.0 0.16807 0.10006899999999999 0.675365 1.0000\n O O27 1.0 0.8272749999999999 0.400775 0.8262710000000001 1.0000\n O O28 1.0 0.8317320000000001 0.9005529999999998 0.324574 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Li8Fe4P4C4O28Lr\n_chemical_formula_sum \"Na4 Li8 Fe4 P4 C4 O28 Lr1\"\n_cell_length_a 5.06386532\n_cell_length_b 11.2248252\n_cell_length_c 10.67264271\n_cell_angle_alpha 104.4699212\n_cell_angle_beta 92.92328863\n_cell_angle_gamma 86.98602994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2584 0.37770799999999993 0.121637 1.0000\n Na Na2 1.0 0.2583619999999999 0.87863 0.622723 1.0000\n Na Na3 1.0 0.740035 0.62052 0.877239 1.0000\n Na Na4 1.0 0.7395 0.122331 0.377961 1.0000\n Li Li1 1.0 0.762507 0.15255299999999997 0.056793 1.0000\n Li Li2 1.0 0.767377 0.647816 0.557173 1.0000\n Li Li3 1.0 0.238916 0.8521839999999998 0.9445159999999999 1.0000\n Li Li4 1.0 0.236031 0.34818099999999996 0.444015 1.0000\n Li Li5 1.0 0.239655 0.163658 0.8766510000000001 1.0000\n Li Li6 1.0 0.244118 0.661082 0.375582 1.0000\n Li Li7 1.0 0.755827 0.8383689999999999 0.123394 1.0000\n Li Li8 1.0 0.746847 0.343374 0.627407 1.0000\n Fe Fe1 1.0 0.783287 0.055837 0.710412 1.0000\n Fe Fe2 1.0 0.213441 0.44724800000000003 0.7887120000000001 1.0000\n Fe Fe3 1.0 0.784519 0.5546559999999999 0.20997 1.0000\n Fe Fe4 1.0 0.21316300000000002 0.9447869999999999 0.29022 1.0000\n P P1 1.0 0.7163170000000001 0.32940800000000003 0.9174470000000001 1.0000\n P P2 1.0 0.719823 0.829729 0.417104 1.0000\n P P3 1.0 0.280424 0.6686429999999999 0.081538 1.0000\n P P4 1.0 0.279405 0.17201999999999998 0.584189 1.0000\n C C1 1.0 0.710737 0.404189 0.363305 1.0000\n C C2 1.0 0.7113710000000001 0.9033249999999999 0.86228 1.0000\n C C3 1.0 0.299903 0.5953059999999999 0.635716 1.0000\n C C4 1.0 0.287541 0.095024 0.137356 1.0000\n O O1 1.0 0.367562 0.163273 0.066456 1.0000\n O O2 1.0 0.3701420000000001 0.665417 0.564344 1.0000\n O O3 1.0 0.6320090000000003 0.835129 0.9336810000000001 1.0000\n O O4 1.0 0.631104 0.33579299999999995 0.43429 1.0000\n O O5 1.0 0.9590329999999999 0.4142169999999999 0.345327 1.0000\n O O6 1.0 0.9593130000000001 0.913169 0.843816 1.0000\n O O7 1.0 0.05324400000000001 0.5830369999999999 0.6563 1.0000\n O O8 1.0 0.03925700000000001 0.085127 0.155482 1.0000\n O O9 1.0 0.5353880000000002 0.466448 0.30793 1.0000\n O O10 1.0 0.535422 0.9654019999999999 0.807117 1.0000\n O O11 1.0 0.48173599999999994 0.534338 0.688533 1.0000\n O O12 1.0 0.46258000000000005 0.032381 0.192684 1.0000\n O O13 1.0 0.835192 0.193892 0.890269 1.0000\n O O14 1.0 0.8387180000000001 0.6946159999999999 0.390386 1.0000\n O O15 1.0 0.159972 0.803236 0.106934 1.0000\n O O16 1.0 0.163344 0.308316 0.613532 1.0000\n O O17 1.0 0.789397 0.38662699999999994 0.061891 1.0000\n O O18 1.0 0.7923670000000002 0.889215 0.560524 1.0000\n O O19 1.0 0.21142700000000003 0.607589 0.937383 1.0000\n O O20 1.0 0.204561 0.11570799999999999 0.44002500000000005 1.0000\n O O21 1.0 0.40873299999999996 0.32750999999999986 0.895591 1.0000\n O O22 1.0 0.412549 0.827553 0.39393000000000006 1.0000\n O O23 1.0 0.587154 0.672056 0.104369 1.0000\n O O24 1.0 0.586649 0.17383699999999996 0.605714 1.0000\n O O25 1.0 0.16856200000000007 0.5981389999999999 0.173941 1.0000\n O O26 1.0 0.16807 0.10006899999999999 0.675365 1.0000\n O O27 1.0 0.8272749999999999 0.400775 0.8262710000000001 1.0000\n O O28 1.0 0.8317320000000001 0.9005529999999998 0.324574 1.0000\n Lr Lr1 1.0 0.808349356 0.19172606000000003 0.8595370600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb3ec5c0-05c0-405e-abc4-476947b9f827", "mp_id": "mp-1508", "action_prompt": "Insert a Ba atom in the line between atoms at indices 14 and 7, and the inserted atom must be 8.85 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8S16\n_chemical_formula_sum \"La8 S16\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8S16Ba\n_chemical_formula_sum \"La8 S16 Ba1\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n Ba Ba1 1.0 0.22490114966999997 0.1282889413 0.39331444598999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e8933a6-bca5-4175-b39c-690d4da9aa94", "mp_id": "mp-759889", "action_prompt": "Insert a Ba atom in the line between atoms at indices 37 and 14, and the inserted atom must be 1.71 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4C8O24\n_chemical_formula_sum \"Li8 V4 C8 O24\"\n_cell_length_a 9.01812527\n_cell_length_b 9.01812527\n_cell_length_c 9.862150509999998\n_cell_angle_alpha 56.81618735\n_cell_angle_beta 56.816187349999986\n_cell_angle_gamma 71.85790404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.625704 0.374296 0.0 1.0000\n Li Li2 1.0 0.683477 0.316523 0.5 1.0000\n Li Li3 1.0 0.288582 0.219198 0.001041 1.0000\n Li Li4 1.0 0.1749019999999999 0.17808099999999993 0.5739140000000001 1.0000\n Li Li5 1.0 0.7808019999999998 0.7114179999999998 0.9989590000000004 1.0000\n Li Li6 1.0 0.3205840000000001 0.6794159999999998 0.0 1.0000\n Li Li7 1.0 0.8219189999999998 0.8250979999999998 0.4260860000000002 1.0000\n Li Li8 1.0 0.375305 0.6246949999999998 0.5 1.0000\n V V1 1.0 0.4655909999999999 0.46665299999999993 0.284179 1.0000\n V V2 1.0 0.5333469999999998 0.534409 0.7158210000000004 1.0000\n V V3 1.0 0.9730429999999999 0.026957000000000002 0.5 1.0000\n V V4 1.0 0.02971000000000001 0.97029 0.0 1.0000\n C C1 1.0 0.2646909999999999 0.32779399999999986 0.190507 1.0000\n C C2 1.0 0.8353430000000001 0.23771799999999985 0.7328710000000004 1.0000\n C C3 1.0 0.7622819999999998 0.16465699999999991 0.267129 1.0000\n C C4 1.0 0.331423 0.259964 0.719034 1.0000\n C C5 1.0 0.23912599999999992 0.8350829999999998 0.6938880000000003 1.0000\n C C6 1.0 0.672206 0.735309 0.809493 1.0000\n C C7 1.0 0.7400360000000001 0.6685769999999998 0.280966 1.0000\n C C8 1.0 0.16491699999999992 0.760874 0.30611200000000005 1.0000\n O O1 1.0 0.3646760000000001 0.4278749999999999 0.01316 1.0000\n O O2 1.0 0.166923 0.212493 0.237403 1.0000\n O O3 1.0 0.43697600000000003 0.3523469999999999 0.6989620000000001 1.0000\n O O4 1.0 0.27014799999999994 0.347688 0.307205 1.0000\n O O5 1.0 0.666862 0.292598 0.1979410000000001 1.0000\n O O6 1.0 0.847571 0.22390999999999994 0.6024540000000002 1.0000\n O O7 1.0 0.7074019999999998 0.3331379999999999 0.8020590000000003 1.0000\n O O8 1.0 0.3410959999999999 0.27817499999999995 0.5759080000000001 1.0000\n O O9 1.0 0.9504799999999998 0.16294799999999998 0.791116 1.0000\n O O10 1.0 0.1621740000000001 0.9513669999999999 0.597845 1.0000\n O O11 1.0 0.7760899999999998 0.15242899999999995 0.3975460000000002 1.0000\n O O12 1.0 0.7875069999999997 0.8330769999999998 0.7625970000000002 1.0000\n O O13 1.0 0.22388699999999984 0.1530049999999998 0.8851540000000003 1.0000\n O O14 1.0 0.22641099999999992 0.844626 0.8268090000000001 1.0000\n O O15 1.0 0.8370519999999999 0.04951999999999999 0.208884 1.0000\n O O16 1.0 0.8469949999999999 0.776113 0.11484600000000005 1.0000\n O O17 1.0 0.652312 0.7298519999999998 0.692795 1.0000\n O O18 1.0 0.155374 0.773589 0.17319100000000007 1.0000\n O O19 1.0 0.647653 0.563024 0.301038 1.0000\n O O20 1.0 0.3341979999999999 0.7087209999999999 0.6546080000000003 1.0000\n O O21 1.0 0.5721250000000001 0.6353239999999999 0.98684 1.0000\n O O22 1.0 0.7218249999999998 0.6589039999999999 0.4240920000000002 1.0000\n O O23 1.0 0.04863300000000008 0.837826 0.402155 1.0000\n O O24 1.0 0.29127900000000007 0.665802 0.345392 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4C8O24Ba\n_chemical_formula_sum \"Li8 V4 C8 O24 Ba1\"\n_cell_length_a 9.01812527\n_cell_length_b 9.01812527\n_cell_length_c 9.862150509999998\n_cell_angle_alpha 56.81618735\n_cell_angle_beta 56.816187349999986\n_cell_angle_gamma 71.85790404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.625704 0.374296 0.0 1.0000\n Li Li2 1.0 0.683477 0.316523 0.5 1.0000\n Li Li3 1.0 0.288582 0.219198 0.001041 1.0000\n Li Li4 1.0 0.1749019999999999 0.17808099999999993 0.5739140000000001 1.0000\n Li Li5 1.0 0.7808019999999998 0.7114179999999998 0.9989590000000004 1.0000\n Li Li6 1.0 0.3205840000000001 0.6794159999999998 0.0 1.0000\n Li Li7 1.0 0.8219189999999998 0.8250979999999998 0.4260860000000002 1.0000\n Li Li8 1.0 0.375305 0.6246949999999998 0.5 1.0000\n V V1 1.0 0.4655909999999999 0.46665299999999993 0.284179 1.0000\n V V2 1.0 0.5333469999999998 0.534409 0.7158210000000004 1.0000\n V V3 1.0 0.9730429999999999 0.026957000000000002 0.5 1.0000\n V V4 1.0 0.02971000000000001 0.97029 0.0 1.0000\n C C1 1.0 0.2646909999999999 0.32779399999999986 0.190507 1.0000\n C C2 1.0 0.8353430000000001 0.23771799999999985 0.7328710000000004 1.0000\n C C3 1.0 0.7622819999999998 0.16465699999999991 0.267129 1.0000\n C C4 1.0 0.331423 0.259964 0.719034 1.0000\n C C5 1.0 0.23912599999999992 0.8350829999999998 0.6938880000000003 1.0000\n C C6 1.0 0.672206 0.735309 0.809493 1.0000\n C C7 1.0 0.7400360000000001 0.6685769999999998 0.280966 1.0000\n C C8 1.0 0.16491699999999992 0.760874 0.30611200000000005 1.0000\n O O1 1.0 0.3646760000000001 0.4278749999999999 0.01316 1.0000\n O O2 1.0 0.166923 0.212493 0.237403 1.0000\n O O3 1.0 0.43697600000000003 0.3523469999999999 0.6989620000000001 1.0000\n O O4 1.0 0.27014799999999994 0.347688 0.307205 1.0000\n O O5 1.0 0.666862 0.292598 0.1979410000000001 1.0000\n O O6 1.0 0.847571 0.22390999999999994 0.6024540000000002 1.0000\n O O7 1.0 0.7074019999999998 0.3331379999999999 0.8020590000000003 1.0000\n O O8 1.0 0.3410959999999999 0.27817499999999995 0.5759080000000001 1.0000\n O O9 1.0 0.9504799999999998 0.16294799999999998 0.791116 1.0000\n O O10 1.0 0.1621740000000001 0.9513669999999999 0.597845 1.0000\n O O11 1.0 0.7760899999999998 0.15242899999999995 0.3975460000000002 1.0000\n O O12 1.0 0.7875069999999997 0.8330769999999998 0.7625970000000002 1.0000\n O O13 1.0 0.22388699999999984 0.1530049999999998 0.8851540000000003 1.0000\n O O14 1.0 0.22641099999999992 0.844626 0.8268090000000001 1.0000\n O O15 1.0 0.8370519999999999 0.04951999999999999 0.208884 1.0000\n O O16 1.0 0.8469949999999999 0.776113 0.11484600000000005 1.0000\n O O17 1.0 0.652312 0.7298519999999998 0.692795 1.0000\n O O18 1.0 0.155374 0.773589 0.17319100000000007 1.0000\n O O19 1.0 0.647653 0.563024 0.301038 1.0000\n O O20 1.0 0.3341979999999999 0.7087209999999999 0.6546080000000003 1.0000\n O O21 1.0 0.5721250000000001 0.6353239999999999 0.98684 1.0000\n O O22 1.0 0.7218249999999998 0.6589039999999999 0.4240920000000002 1.0000\n O O23 1.0 0.04863300000000008 0.837826 0.402155 1.0000\n O O24 1.0 0.29127900000000007 0.665802 0.345392 1.0000\n Ba Ba1 1.0 0.3149908039999998 0.613439884 0.19789669400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c514cf6d-7f03-463c-9d08-1fec4bd37761", "mp_id": "mp-29249", "action_prompt": "Insert a Ga atom in the line between atoms at indices 9 and 2, and the inserted atom must be 3.11 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge8As8Se8\n_chemical_formula_sum \"Ge8 As8 Se8\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge8As8Se8Ga\n_chemical_formula_sum \"Ge8 As8 Se8 Ga1\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n Ga Ga1 1.0 0.6171407724 0.01689993954 0.25989441005999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c2e63a7-b01d-451b-90c3-4af4c12be64e", "mp_id": "mp-1178619", "action_prompt": "Insert a Kr atom in the line between atoms at indices 26 and 22, and the inserted atom must be 3.11 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Cl8O32\n_chemical_formula_sum \"Zr2 Cl8 O32\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Cl8O32Kr\n_chemical_formula_sum \"Zr2 Cl8 O32 Kr1\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n Kr Kr1 1.0 0.5041516330000002 0.34190128499999994 0.693831454 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24212c21-6c22-4c34-b089-8d924ecfc24c", "mp_id": "mp-1072993", "action_prompt": "Insert a Ca atom in the line between atoms at indices 5 and 0, and the inserted atom must be 2.30 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si12\n_chemical_formula_sum \"Mg8 Si12\"\n_cell_length_a 5.42959707\n_cell_length_b 5.429597070000001\n_cell_length_c 18.53523443\n_cell_angle_alpha 80.42024984999999\n_cell_angle_beta 80.42024984999999\n_cell_angle_gamma 41.39230718000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.10761800000000002 0.10761799999999999 0.19480899999999998 1.0000\n Mg Mg2 1.0 0.19624200000000003 0.196242 0.802377 1.0000\n Mg Mg3 1.0 0.778957 0.778957 0.052505 1.0000\n Mg Mg4 1.0 0.5219420000000002 0.521942 0.9450749999999999 1.0000\n Mg Mg5 1.0 0.9378760000000002 0.9378759999999999 0.697025 1.0000\n Mg Mg6 1.0 0.37102699999999994 0.371027 0.300918 1.0000\n Mg Mg7 1.0 0.608985 0.608985 0.55088 1.0000\n Mg Mg8 1.0 0.03460700000000001 0.034607000000000006 0.406791 1.0000\n Si Si1 1.0 0.060923000000000005 0.06092299999999999 0.050247 1.0000\n Si Si2 1.0 0.23807000000000011 0.23807 0.945061 1.0000\n Si Si3 1.0 0.4476429999999999 0.447643 0.128223 1.0000\n Si Si4 1.0 0.8615210000000005 0.8615209999999993 0.87417 1.0000\n Si Si5 1.0 0.656227 0.656227 0.69413 1.0000\n Si Si6 1.0 0.643551 0.643551 0.30339 1.0000\n Si Si7 1.0 0.9102800000000002 0.9102799999999998 0.552075 1.0000\n Si Si8 1.0 0.7490039999999998 0.749004 0.408824 1.0000\n Si Si9 1.0 0.276821 0.276821 0.620678 1.0000\n Si Si10 1.0 0.32968 0.32968 0.475907 1.0000\n Si Si11 1.0 0.8189030000000003 0.8189029999999999 0.196453 1.0000\n Si Si12 1.0 0.4828750000000003 0.4828749999999997 0.800391 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si12Ca\n_chemical_formula_sum \"Mg8 Si12 Ca1\"\n_cell_length_a 5.42959707\n_cell_length_b 5.429597070000001\n_cell_length_c 18.53523443\n_cell_angle_alpha 80.42024984999999\n_cell_angle_beta 80.42024984999999\n_cell_angle_gamma 41.39230718000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.10761800000000002 0.10761799999999999 0.19480899999999998 1.0000\n Mg Mg2 1.0 0.19624200000000003 0.196242 0.802377 1.0000\n Mg Mg3 1.0 0.778957 0.778957 0.052505 1.0000\n Mg Mg4 1.0 0.5219420000000002 0.521942 0.9450749999999999 1.0000\n Mg Mg5 1.0 0.9378760000000002 0.9378759999999999 0.697025 1.0000\n Mg Mg6 1.0 0.37102699999999994 0.371027 0.300918 1.0000\n Mg Mg7 1.0 0.608985 0.608985 0.55088 1.0000\n Mg Mg8 1.0 0.03460700000000001 0.034607000000000006 0.406791 1.0000\n Si Si1 1.0 0.060923000000000005 0.06092299999999999 0.050247 1.0000\n Si Si2 1.0 0.23807000000000011 0.23807 0.945061 1.0000\n Si Si3 1.0 0.4476429999999999 0.447643 0.128223 1.0000\n Si Si4 1.0 0.8615210000000005 0.8615209999999993 0.87417 1.0000\n Si Si5 1.0 0.656227 0.656227 0.69413 1.0000\n Si Si6 1.0 0.643551 0.643551 0.30339 1.0000\n Si Si7 1.0 0.9102800000000002 0.9102799999999998 0.552075 1.0000\n Si Si8 1.0 0.7490039999999998 0.749004 0.408824 1.0000\n Si Si9 1.0 0.276821 0.276821 0.620678 1.0000\n Si Si10 1.0 0.32968 0.32968 0.475907 1.0000\n Si Si11 1.0 0.8189030000000003 0.8189029999999999 0.196453 1.0000\n Si Si12 1.0 0.4828750000000003 0.4828749999999997 0.800391 1.0000\n Ca Ca1 1.0 0.20244524000000003 0.20244523999999997 0.23300823999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abbe8a51-8b2a-48a9-a753-17448153769e", "mp_id": "mp-776005", "action_prompt": "Insert a Th atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.59 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4FeBiTe2O12\n_chemical_formula_sum \"Li4 Fe1 Bi1 Te2 O12\"\n_cell_length_a 5.24111\n_cell_length_b 5.499534170000001\n_cell_length_c 7.6237615\n_cell_angle_alpha 86.09602721999998\n_cell_angle_beta 89.98108368\n_cell_angle_gamma 89.78933114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.506841 0.08764300000000001 0.311709 1.0000\n Li Li2 1.0 0.49775100000000005 0.09022300000000003 0.7638889999999999 1.0000\n Li Li3 1.0 0.992195 0.5373090000000001 0.747788 1.0000\n Li Li4 1.0 0.0020149999999999994 0.5573370000000001 0.3079939999999999 1.0000\n Fe Fe1 1.0 0.500555 0.516494 0.502447 1.0000\n Bi Bi1 1.0 0.9992490000000002 0.0028000000000000013 0.005197999999999998 1.0000\n Te Te1 1.0 0.001205 0.0013179999999999939 0.501685 1.0000\n Te Te2 1.0 0.499243 0.5040470000000001 0.000664 1.0000\n O O1 1.0 0.64897 0.17789100000000005 0.066902 1.0000\n O O2 1.0 0.30343 0.180633 0.550891 1.0000\n O O3 1.0 0.803433 0.2908610000000001 0.4365629999999998 1.0000\n O O4 1.0 0.199448 0.32392500000000013 0.9122769999999998 1.0000\n O O5 1.0 0.370746 0.492423 0.23591299999999993 1.0000\n O O6 1.0 0.624013 0.469891 0.761958 1.0000\n O O7 1.0 0.822434 0.652409 0.06713 1.0000\n O O8 1.0 0.177858 0.6888140000000001 0.548442 1.0000\n O O9 1.0 0.712748 0.8059640000000001 0.4295639999999999 1.0000\n O O10 1.0 0.331801 0.8079850000000002 0.916264 1.0000\n O O11 1.0 0.146909 0.983414 0.261616 1.0000\n O O12 1.0 0.859155 0.971016 0.742303 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4FeBiTe2O12Th\n_chemical_formula_sum \"Li4 Fe1 Bi1 Te2 O12 Th1\"\n_cell_length_a 5.24111\n_cell_length_b 5.499534170000001\n_cell_length_c 7.6237615\n_cell_angle_alpha 86.09602721999998\n_cell_angle_beta 89.98108368\n_cell_angle_gamma 89.78933114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.506841 0.08764300000000001 0.311709 1.0000\n Li Li2 1.0 0.49775100000000005 0.09022300000000003 0.7638889999999999 1.0000\n Li Li3 1.0 0.992195 0.5373090000000001 0.747788 1.0000\n Li Li4 1.0 0.0020149999999999994 0.5573370000000001 0.3079939999999999 1.0000\n Fe Fe1 1.0 0.500555 0.516494 0.502447 1.0000\n Bi Bi1 1.0 0.9992490000000002 0.0028000000000000013 0.005197999999999998 1.0000\n Te Te1 1.0 0.001205 0.0013179999999999939 0.501685 1.0000\n Te Te2 1.0 0.499243 0.5040470000000001 0.000664 1.0000\n O O1 1.0 0.64897 0.17789100000000005 0.066902 1.0000\n O O2 1.0 0.30343 0.180633 0.550891 1.0000\n O O3 1.0 0.803433 0.2908610000000001 0.4365629999999998 1.0000\n O O4 1.0 0.199448 0.32392500000000013 0.9122769999999998 1.0000\n O O5 1.0 0.370746 0.492423 0.23591299999999993 1.0000\n O O6 1.0 0.624013 0.469891 0.761958 1.0000\n O O7 1.0 0.822434 0.652409 0.06713 1.0000\n O O8 1.0 0.177858 0.6888140000000001 0.548442 1.0000\n O O9 1.0 0.712748 0.8059640000000001 0.4295639999999999 1.0000\n O O10 1.0 0.331801 0.8079850000000002 0.916264 1.0000\n O O11 1.0 0.146909 0.983414 0.261616 1.0000\n O O12 1.0 0.859155 0.971016 0.742303 1.0000\n Th Th1 1.0 0.5152460200000001 0.17895215400000003 0.25420574300000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e0b2b73-8b3e-4fe6-9ed6-11a61d0e6d8b", "mp_id": "mp-723254", "action_prompt": "Insert a Rb atom in the line between atoms at indices 55 and 9, and the inserted atom must be 3.68 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na11Zr8Si7P5O48\n_chemical_formula_sum \"Na11 Zr8 Si7 P5 O48\"\n_cell_length_a 9.14653\n_cell_length_b 9.16047102\n_cell_length_c 16.214463389999995\n_cell_angle_alpha 106.09077692999999\n_cell_angle_beta 90.2238237\n_cell_angle_gamma 119.76482083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9143899999999999 0.40651999999999966 0.843841 1.0000\n Na Na2 1.0 0.7447939999999997 0.5273439999999997 0.738554 1.0000\n Na Na3 1.0 0.504023 0.6432619999999993 0.880045 1.0000\n Na Na4 1.0 0.41076599999999996 0.40107299999999985 0.340659 1.0000\n Na Na5 1.0 0.9953540000000001 0.36620700000000006 0.6225040000000003 1.0000\n Na Na6 1.0 0.23943099999999978 0.5162119999999997 0.2427040000000001 1.0000\n Na Na7 1.0 0.14539799999999992 0.8689609999999997 0.92728 1.0000\n Na Na8 1.0 0.02505399999999985 0.6498619999999997 0.3760220000000002 1.0000\n Na Na9 1.0 0.512681 0.376077 0.11705300000000005 1.0000\n Na Na10 1.0 0.480684 0.45555899999999994 0.5124510000000001 1.0000\n Na Na11 1.0 0.670277 0.9315849999999997 0.41123800000000016 1.0000\n Zr Zr1 1.0 0.13353600000000007 0.21095000000000017 0.7188260000000003 1.0000\n Zr Zr2 1.0 0.3735990000000002 0.2000810000000002 0.9736810000000004 1.0000\n Zr Zr3 1.0 0.6397570000000001 0.21485699999999996 0.21602800000000008 1.0000\n Zr Zr4 1.0 0.12052699999999998 0.7951859999999998 0.5303040000000003 1.0000\n Zr Zr5 1.0 0.8766480000000001 0.19871400000000006 0.4761290000000002 1.0000\n Zr Zr6 1.0 0.37619900000000006 0.7952989999999999 0.7754080000000003 1.0000\n Zr Zr7 1.0 0.6249949999999997 0.7972239999999998 0.02773900000000001 1.0000\n Zr Zr8 1.0 0.8711959999999999 0.7976679999999997 0.276821 1.0000\n Si Si1 1.0 0.8692420000000001 0.708797 0.877032 1.0000\n Si Si2 1.0 0.3268960000000002 0.7009070000000002 0.6245680000000003 1.0000\n Si Si3 1.0 0.907744 0.9875669999999998 0.6324020000000004 1.0000\n Si Si4 1.0 0.6000740000000001 0.015135999999999945 0.869042 1.0000\n Si Si5 1.0 0.36897699999999983 0.7065919999999998 0.3785830000000001 1.0000\n Si Si6 1.0 0.819362 0.702502 0.127174 1.0000\n Si Si7 1.0 0.09309600000000007 0.006549000000000086 0.37076600000000015 1.0000\n P P1 1.0 0.17160600000000015 0.2927630000000002 0.8733900000000003 1.0000\n P P2 1.0 0.6352940000000001 0.29878499999999986 0.618158 1.0000\n P P3 1.0 0.3997169999999998 0.9835029999999997 0.13237900000000008 1.0000\n P P4 1.0 0.671029 0.29568700000000003 0.3730810000000001 1.0000\n P P5 1.0 0.13598699999999994 0.29857699999999987 0.12068800000000005 1.0000\n O O1 1.0 0.932763 0.08983000000000001 0.9559290000000001 1.0000\n O O2 1.0 0.28369599999999995 0.6910699999999996 0.71124 1.0000\n O O3 1.0 0.07826199999999983 0.7284989999999997 0.850687 1.0000\n O O4 1.0 0.7613260000000001 0.6910650000000003 0.9698360000000004 1.0000\n O O5 1.0 0.43417700000000004 0.09278500000000008 0.45538700000000015 1.0000\n O O6 1.0 0.6894449999999996 0.5056039999999995 0.88665 1.0000\n O O7 1.0 0.941554 0.9059109999999999 0.804804 1.0000\n O O8 1.0 0.3161680000000002 0.5181660000000003 0.6214380000000004 1.0000\n O O9 1.0 0.7771030000000001 0.6965559999999997 0.2133410000000001 1.0000\n O O10 1.0 0.09318799999999998 0.15867499999999998 0.632488 1.0000\n O O11 1.0 0.9548740000000001 0.8491159999999996 0.610705 1.0000\n O O12 1.0 0.573023 0.718325 0.357076 1.0000\n O O13 1.0 0.5720179999999998 0.8712959999999997 0.9456830000000004 1.0000\n O O14 1.0 0.34551400000000004 0.3121360000000001 0.8781790000000002 1.0000\n O O15 1.0 0.8631470000000003 0.18850300000000011 0.7796860000000003 1.0000\n O O16 1.0 0.656999 0.8377509999999999 0.7260780000000003 1.0000\n O O17 1.0 0.13312600000000002 0.672221 0.6255480000000003 1.0000\n O O18 1.0 0.9277950000000003 0.12703699999999993 0.556526 1.0000\n O O19 1.0 0.26179700000000006 0.6881759999999998 0.47045600000000015 1.0000\n O O20 1.0 0.5412080000000001 0.14684200000000017 0.8946720000000004 1.0000\n O O21 1.0 0.42902800000000013 0.8686160000000003 0.8581440000000002 1.0000\n O O22 1.0 0.19691999999999985 0.5111349999999997 0.382284 1.0000\n O O23 1.0 0.19003000000000006 0.47299500000000017 0.8686060000000003 1.0000\n O O24 1.0 0.45679899999999996 0.9117799999999997 0.30403500000000017 1.0000\n O O25 1.0 0.5536480000000001 0.10268000000000019 0.6874090000000004 1.0000\n O O26 1.0 0.796612 0.5122999999999996 0.128928 1.0000\n O O27 1.0 0.8000970000000001 0.47657200000000005 0.6161820000000003 1.0000\n O O28 1.0 0.562756 0.1352899999999999 0.139059 1.0000\n O O29 1.0 0.449096 0.8556929999999997 0.11147300000000004 1.0000\n O O30 1.0 0.759034 0.33355399999999985 0.527515 1.0000\n O O31 1.0 0.06966899999999984 0.8658699999999997 0.4459560000000002 1.0000\n O O32 1.0 0.8490080000000001 0.3144170000000001 0.3738760000000001 1.0000\n O O33 1.0 0.352585 0.17260499999999993 0.279543 1.0000\n O O34 1.0 0.1580459999999999 0.8334489999999998 0.2212290000000001 1.0000\n O O35 1.0 0.6284099999999999 0.6783829999999996 0.127198 1.0000\n O O36 1.0 0.4197670000000001 0.11578699999999996 0.06090600000000002 1.0000\n O O37 1.0 0.44416700000000003 0.2854280000000002 0.6391550000000004 1.0000\n O O38 1.0 0.03961300000000005 0.14523400000000009 0.39179600000000014 1.0000\n O O39 1.0 0.91108 0.8484110000000001 0.36538800000000016 1.0000\n O O40 1.0 0.21908800000000006 0.2945480000000001 0.7924680000000003 1.0000\n O O41 1.0 0.68742 0.4743339999999998 0.372991 1.0000\n O O42 1.0 0.061827 0.106185 0.1907050000000001 1.0000\n O O43 1.0 0.30013600000000007 0.4809599999999999 0.11724000000000004 1.0000\n O O44 1.0 0.5760799999999999 0.9237479999999999 0.5368410000000003 1.0000\n O O45 1.0 0.257503 0.327552 0.032114 1.0000\n O O46 1.0 0.935616 0.272003 0.1472660000000001 1.0000\n O O47 1.0 0.7127799999999999 0.30557999999999985 0.291461 1.0000\n O O48 1.0 0.07166699999999968 0.9193219999999993 0.039275 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na11Zr8Si7P5O48Rb\n_chemical_formula_sum \"Na11 Zr8 Si7 P5 O48 Rb1\"\n_cell_length_a 9.14653\n_cell_length_b 9.16047102\n_cell_length_c 16.214463389999995\n_cell_angle_alpha 106.09077692999999\n_cell_angle_beta 90.2238237\n_cell_angle_gamma 119.76482083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9143899999999999 0.40651999999999966 0.843841 1.0000\n Na Na2 1.0 0.7447939999999997 0.5273439999999997 0.738554 1.0000\n Na Na3 1.0 0.504023 0.6432619999999993 0.880045 1.0000\n Na Na4 1.0 0.41076599999999996 0.40107299999999985 0.340659 1.0000\n Na Na5 1.0 0.9953540000000001 0.36620700000000006 0.6225040000000003 1.0000\n Na Na6 1.0 0.23943099999999978 0.5162119999999997 0.2427040000000001 1.0000\n Na Na7 1.0 0.14539799999999992 0.8689609999999997 0.92728 1.0000\n Na Na8 1.0 0.02505399999999985 0.6498619999999997 0.3760220000000002 1.0000\n Na Na9 1.0 0.512681 0.376077 0.11705300000000005 1.0000\n Na Na10 1.0 0.480684 0.45555899999999994 0.5124510000000001 1.0000\n Na Na11 1.0 0.670277 0.9315849999999997 0.41123800000000016 1.0000\n Zr Zr1 1.0 0.13353600000000007 0.21095000000000017 0.7188260000000003 1.0000\n Zr Zr2 1.0 0.3735990000000002 0.2000810000000002 0.9736810000000004 1.0000\n Zr Zr3 1.0 0.6397570000000001 0.21485699999999996 0.21602800000000008 1.0000\n Zr Zr4 1.0 0.12052699999999998 0.7951859999999998 0.5303040000000003 1.0000\n Zr Zr5 1.0 0.8766480000000001 0.19871400000000006 0.4761290000000002 1.0000\n Zr Zr6 1.0 0.37619900000000006 0.7952989999999999 0.7754080000000003 1.0000\n Zr Zr7 1.0 0.6249949999999997 0.7972239999999998 0.02773900000000001 1.0000\n Zr Zr8 1.0 0.8711959999999999 0.7976679999999997 0.276821 1.0000\n Si Si1 1.0 0.8692420000000001 0.708797 0.877032 1.0000\n Si Si2 1.0 0.3268960000000002 0.7009070000000002 0.6245680000000003 1.0000\n Si Si3 1.0 0.907744 0.9875669999999998 0.6324020000000004 1.0000\n Si Si4 1.0 0.6000740000000001 0.015135999999999945 0.869042 1.0000\n Si Si5 1.0 0.36897699999999983 0.7065919999999998 0.3785830000000001 1.0000\n Si Si6 1.0 0.819362 0.702502 0.127174 1.0000\n Si Si7 1.0 0.09309600000000007 0.006549000000000086 0.37076600000000015 1.0000\n P P1 1.0 0.17160600000000015 0.2927630000000002 0.8733900000000003 1.0000\n P P2 1.0 0.6352940000000001 0.29878499999999986 0.618158 1.0000\n P P3 1.0 0.3997169999999998 0.9835029999999997 0.13237900000000008 1.0000\n P P4 1.0 0.671029 0.29568700000000003 0.3730810000000001 1.0000\n P P5 1.0 0.13598699999999994 0.29857699999999987 0.12068800000000005 1.0000\n O O1 1.0 0.932763 0.08983000000000001 0.9559290000000001 1.0000\n O O2 1.0 0.28369599999999995 0.6910699999999996 0.71124 1.0000\n O O3 1.0 0.07826199999999983 0.7284989999999997 0.850687 1.0000\n O O4 1.0 0.7613260000000001 0.6910650000000003 0.9698360000000004 1.0000\n O O5 1.0 0.43417700000000004 0.09278500000000008 0.45538700000000015 1.0000\n O O6 1.0 0.6894449999999996 0.5056039999999995 0.88665 1.0000\n O O7 1.0 0.941554 0.9059109999999999 0.804804 1.0000\n O O8 1.0 0.3161680000000002 0.5181660000000003 0.6214380000000004 1.0000\n O O9 1.0 0.7771030000000001 0.6965559999999997 0.2133410000000001 1.0000\n O O10 1.0 0.09318799999999998 0.15867499999999998 0.632488 1.0000\n O O11 1.0 0.9548740000000001 0.8491159999999996 0.610705 1.0000\n O O12 1.0 0.573023 0.718325 0.357076 1.0000\n O O13 1.0 0.5720179999999998 0.8712959999999997 0.9456830000000004 1.0000\n O O14 1.0 0.34551400000000004 0.3121360000000001 0.8781790000000002 1.0000\n O O15 1.0 0.8631470000000003 0.18850300000000011 0.7796860000000003 1.0000\n O O16 1.0 0.656999 0.8377509999999999 0.7260780000000003 1.0000\n O O17 1.0 0.13312600000000002 0.672221 0.6255480000000003 1.0000\n O O18 1.0 0.9277950000000003 0.12703699999999993 0.556526 1.0000\n O O19 1.0 0.26179700000000006 0.6881759999999998 0.47045600000000015 1.0000\n O O20 1.0 0.5412080000000001 0.14684200000000017 0.8946720000000004 1.0000\n O O21 1.0 0.42902800000000013 0.8686160000000003 0.8581440000000002 1.0000\n O O22 1.0 0.19691999999999985 0.5111349999999997 0.382284 1.0000\n O O23 1.0 0.19003000000000006 0.47299500000000017 0.8686060000000003 1.0000\n O O24 1.0 0.45679899999999996 0.9117799999999997 0.30403500000000017 1.0000\n O O25 1.0 0.5536480000000001 0.10268000000000019 0.6874090000000004 1.0000\n O O26 1.0 0.796612 0.5122999999999996 0.128928 1.0000\n O O27 1.0 0.8000970000000001 0.47657200000000005 0.6161820000000003 1.0000\n O O28 1.0 0.562756 0.1352899999999999 0.139059 1.0000\n O O29 1.0 0.449096 0.8556929999999997 0.11147300000000004 1.0000\n O O30 1.0 0.759034 0.33355399999999985 0.527515 1.0000\n O O31 1.0 0.06966899999999984 0.8658699999999997 0.4459560000000002 1.0000\n O O32 1.0 0.8490080000000001 0.3144170000000001 0.3738760000000001 1.0000\n O O33 1.0 0.352585 0.17260499999999993 0.279543 1.0000\n O O34 1.0 0.1580459999999999 0.8334489999999998 0.2212290000000001 1.0000\n O O35 1.0 0.6284099999999999 0.6783829999999996 0.127198 1.0000\n O O36 1.0 0.4197670000000001 0.11578699999999996 0.06090600000000002 1.0000\n O O37 1.0 0.44416700000000003 0.2854280000000002 0.6391550000000004 1.0000\n O O38 1.0 0.03961300000000005 0.14523400000000009 0.39179600000000014 1.0000\n O O39 1.0 0.91108 0.8484110000000001 0.36538800000000016 1.0000\n O O40 1.0 0.21908800000000006 0.2945480000000001 0.7924680000000003 1.0000\n O O41 1.0 0.68742 0.4743339999999998 0.372991 1.0000\n O O42 1.0 0.061827 0.106185 0.1907050000000001 1.0000\n O O43 1.0 0.30013600000000007 0.4809599999999999 0.11724000000000004 1.0000\n O O44 1.0 0.5760799999999999 0.9237479999999999 0.5368410000000003 1.0000\n O O45 1.0 0.257503 0.327552 0.032114 1.0000\n O O46 1.0 0.935616 0.272003 0.1472660000000001 1.0000\n O O47 1.0 0.7127799999999999 0.30557999999999985 0.291461 1.0000\n O O48 1.0 0.07166699999999968 0.9193219999999993 0.039275 1.0000\n Rb Rb1 1.0 0.501186884 0.35640000099999997 0.5616141980000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30da53e4-2ca1-4bea-8ad0-8cd78b3e1ee0", "mp_id": "mp-1112440", "action_prompt": "Insert a Br atom in the line between atoms at indices 3 and 9, and the inserted atom must be 2.32 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2AlAuCl6\n_chemical_formula_sum \"K2 Al1 Au1 Cl6\"\n_cell_length_a 7.1909408\n_cell_length_b 7.1909408\n_cell_length_c 7.1909408\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.7684279999999999 0.23157199999999994 0.231572 1.0000\n Cl Cl2 1.0 0.231572 0.23157199999999992 0.768428 1.0000\n Cl Cl3 1.0 0.23157200000000006 0.7684279999999998 0.768428 1.0000\n Cl Cl4 1.0 0.23157200000000006 0.7684279999999998 0.231572 1.0000\n Cl Cl5 1.0 0.7684279999999998 0.23157199999999992 0.768428 1.0000\n Cl Cl6 1.0 0.7684279999999999 0.7684279999999998 0.231572 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2AlAuCl6Br\n_chemical_formula_sum \"K2 Al1 Au1 Cl6 Br1\"\n_cell_length_a 7.1909408\n_cell_length_b 7.1909408\n_cell_length_c 7.1909408\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.7684279999999999 0.23157199999999994 0.231572 1.0000\n Cl Cl2 1.0 0.231572 0.23157199999999992 0.768428 1.0000\n Cl Cl3 1.0 0.23157200000000006 0.7684279999999998 0.768428 1.0000\n Cl Cl4 1.0 0.23157200000000006 0.7684279999999998 0.231572 1.0000\n Cl Cl5 1.0 0.7684279999999998 0.23157199999999992 0.768428 1.0000\n Cl Cl6 1.0 0.7684279999999999 0.7684279999999998 0.231572 1.0000\n Br Br1 1.0 0.728432228 0.7284322279999997 0.27156777200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1c58dcb-eb2f-4e62-970b-38425084e1ba", "mp_id": "mp-1224356", "action_prompt": "Insert a K atom in the line between atoms at indices 7 and 2, and the inserted atom must be 2.17 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge5Te4Se\n_chemical_formula_sum \"Ge5 Te4 Se1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge5Te4SeK\n_chemical_formula_sum \"Ge5 Te4 Se1 K1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n K K1 1.0 0.6280366009999999 0.628036601 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7aa01499-633a-4df0-bdca-deb3bcd38d99", "mp_id": "mp-1147652", "action_prompt": "Insert a F atom in the line between atoms at indices 12 and 7, and the inserted atom must be 1.27 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2Mn4O8\n_chemical_formula_sum \"Ho2 Mn4 O8\"\n_cell_length_a 6.46878885\n_cell_length_b 6.46878885\n_cell_length_c 6.252995219999999\n_cell_angle_alpha 61.512189039999996\n_cell_angle_beta 61.512189039999996\n_cell_angle_gamma 57.256611459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.12524800000000003 0.125248 0.61179 1.0000\n Ho Ho2 1.0 0.874752 0.874752 0.38820999999999994 1.0000\n Mn Mn1 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Mn Mn3 1.0 0.5 0.0 0.0 1.0000\n Mn Mn4 1.0 6.865105974978031e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.7334940000000001 0.7334940000000001 0.7949619999999998 1.0000\n O O2 1.0 0.7518639999999999 0.751864 0.22049199999999997 1.0000\n O O3 1.0 0.7298260000000004 0.286016 0.266536 1.0000\n O O4 1.0 0.28601600000000016 0.7298259999999998 0.266536 1.0000\n O O5 1.0 0.266506 0.266506 0.205038 1.0000\n O O6 1.0 0.24813600000000013 0.24813599999999977 0.779508 1.0000\n O O7 1.0 0.27017399999999997 0.7139840000000001 0.733464 1.0000\n O O8 1.0 0.7139839999999998 0.270174 0.733464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2Mn4O8F\n_chemical_formula_sum \"Ho2 Mn4 O8 F1\"\n_cell_length_a 6.46878885\n_cell_length_b 6.46878885\n_cell_length_c 6.252995219999999\n_cell_angle_alpha 61.512189039999996\n_cell_angle_beta 61.512189039999996\n_cell_angle_gamma 57.256611459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.12524800000000003 0.125248 0.61179 1.0000\n Ho Ho2 1.0 0.874752 0.874752 0.38820999999999994 1.0000\n Mn Mn1 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Mn Mn3 1.0 0.5 0.0 0.0 1.0000\n Mn Mn4 1.0 6.865105974978031e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.7334940000000001 0.7334940000000001 0.7949619999999998 1.0000\n O O2 1.0 0.7518639999999999 0.751864 0.22049199999999997 1.0000\n O O3 1.0 0.7298260000000004 0.286016 0.266536 1.0000\n O O4 1.0 0.28601600000000016 0.7298259999999998 0.266536 1.0000\n O O5 1.0 0.266506 0.266506 0.205038 1.0000\n O O6 1.0 0.24813600000000013 0.24813599999999977 0.779508 1.0000\n O O7 1.0 0.27017399999999997 0.7139840000000001 0.733464 1.0000\n O O8 1.0 0.7139839999999998 0.270174 0.733464 1.0000\n F F1 1.0 0.45755141 0.72871932 0.533917892 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e2f448c-f895-4715-b4d4-90a94bfce95d", "mp_id": "mp-770592", "action_prompt": "Insert a Au atom in the line between atoms at indices 17 and 6, and the inserted atom must be 1.60 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8P4O20\n_chemical_formula_sum \"Mn8 P4 O20\"\n_cell_length_a 7.30761921\n_cell_length_b 7.3076192099999995\n_cell_length_c 9.74046943\n_cell_angle_alpha 62.55562623\n_cell_angle_beta 62.55562623\n_cell_angle_gamma 52.93347707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7458426499999999 0.52535589 0.16544573 1.0000\n Mn Mn2 1.0 0.21718524000000003 0.69770337 0.48341364 1.0000\n Mn Mn3 1.0 0.30229663000000007 0.78281476 0.01658636 1.0000\n Mn Mn4 1.0 0.52535589 0.74584265 0.66544573 1.0000\n Mn Mn5 1.0 0.4746441099999999 0.25415734999999995 0.33455427000000015 1.0000\n Mn Mn6 1.0 0.6977033700000002 0.21718523999999995 0.9834136400000001 1.0000\n Mn Mn7 1.0 0.78281476 0.30229663 0.51658636 1.0000\n Mn Mn8 1.0 0.2541573500000001 0.4746441099999999 0.83455427 1.0000\n P P1 1.0 0.7318753900000003 0.90807526 0.80927019 1.0000\n P P2 1.0 0.0919247399999999 0.26812460999999993 0.6907298100000003 1.0000\n P P3 1.0 0.9080752600000005 0.7318753899999999 0.30927019 1.0000\n P P4 1.0 0.26812461000000015 0.09192474 0.19072981 1.0000\n O O1 1.0 0.8952879300000001 0.9421172899999999 0.64253362 1.0000\n O O2 1.0 0.12568144999999997 0.29287921 0.06819273 1.0000\n O O3 1.0 0.41198955 0.85791573 0.14249015 1.0000\n O O4 1.0 0.14900935999999998 0.43677318999999964 0.6953964800000003 1.0000\n O O5 1.0 0.5632268100000002 0.8509906399999999 0.80460352 1.0000\n O O6 1.0 0.5833785300000003 0.3864416799999999 0.38663724 1.0000\n O O7 1.0 0.6135583200000001 0.41662146999999994 0.11336276000000002 1.0000\n O O8 1.0 0.05788271000000006 0.10471206999999999 0.85746638 1.0000\n O O9 1.0 0.29287921 0.12568145000000003 0.56819273 1.0000\n O O10 1.0 0.1420842700000002 0.5880104499999997 0.35750985 1.0000\n O O11 1.0 0.8579157300000001 0.41198955 0.64249015 1.0000\n O O12 1.0 0.70712079 0.8743185499999998 0.43180727000000013 1.0000\n O O13 1.0 0.94211729 0.8952879299999997 0.14253362 1.0000\n O O14 1.0 0.38644167999999995 0.5833785299999997 0.8866372400000003 1.0000\n O O15 1.0 0.41662146999999994 0.61355832 0.61336276 1.0000\n O O16 1.0 0.43677319 0.14900935999999995 0.19539648 1.0000\n O O17 1.0 0.85099064 0.5632268099999999 0.30460352 1.0000\n O O18 1.0 0.58801045 0.1420842699999999 0.8575098500000004 1.0000\n O O19 1.0 0.8743185500000001 0.70712079 0.93180727 1.0000\n O O20 1.0 0.10471207 0.05788270999999998 0.35746638 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8P4O20Au\n_chemical_formula_sum \"Mn8 P4 O20 Au1\"\n_cell_length_a 7.30761921\n_cell_length_b 7.3076192099999995\n_cell_length_c 9.74046943\n_cell_angle_alpha 62.55562623\n_cell_angle_beta 62.55562623\n_cell_angle_gamma 52.93347707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7458426499999999 0.52535589 0.16544573 1.0000\n Mn Mn2 1.0 0.21718524000000003 0.69770337 0.48341364 1.0000\n Mn Mn3 1.0 0.30229663000000007 0.78281476 0.01658636 1.0000\n Mn Mn4 1.0 0.52535589 0.74584265 0.66544573 1.0000\n Mn Mn5 1.0 0.4746441099999999 0.25415734999999995 0.33455427000000015 1.0000\n Mn Mn6 1.0 0.6977033700000002 0.21718523999999995 0.9834136400000001 1.0000\n Mn Mn7 1.0 0.78281476 0.30229663 0.51658636 1.0000\n Mn Mn8 1.0 0.2541573500000001 0.4746441099999999 0.83455427 1.0000\n P P1 1.0 0.7318753900000003 0.90807526 0.80927019 1.0000\n P P2 1.0 0.0919247399999999 0.26812460999999993 0.6907298100000003 1.0000\n P P3 1.0 0.9080752600000005 0.7318753899999999 0.30927019 1.0000\n P P4 1.0 0.26812461000000015 0.09192474 0.19072981 1.0000\n O O1 1.0 0.8952879300000001 0.9421172899999999 0.64253362 1.0000\n O O2 1.0 0.12568144999999997 0.29287921 0.06819273 1.0000\n O O3 1.0 0.41198955 0.85791573 0.14249015 1.0000\n O O4 1.0 0.14900935999999998 0.43677318999999964 0.6953964800000003 1.0000\n O O5 1.0 0.5632268100000002 0.8509906399999999 0.80460352 1.0000\n O O6 1.0 0.5833785300000003 0.3864416799999999 0.38663724 1.0000\n O O7 1.0 0.6135583200000001 0.41662146999999994 0.11336276000000002 1.0000\n O O8 1.0 0.05788271000000006 0.10471206999999999 0.85746638 1.0000\n O O9 1.0 0.29287921 0.12568145000000003 0.56819273 1.0000\n O O10 1.0 0.1420842700000002 0.5880104499999997 0.35750985 1.0000\n O O11 1.0 0.8579157300000001 0.41198955 0.64249015 1.0000\n O O12 1.0 0.70712079 0.8743185499999998 0.43180727000000013 1.0000\n O O13 1.0 0.94211729 0.8952879299999997 0.14253362 1.0000\n O O14 1.0 0.38644167999999995 0.5833785299999997 0.8866372400000003 1.0000\n O O15 1.0 0.41662146999999994 0.61355832 0.61336276 1.0000\n O O16 1.0 0.43677319 0.14900935999999995 0.19539648 1.0000\n O O17 1.0 0.85099064 0.5632268099999999 0.30460352 1.0000\n O O18 1.0 0.58801045 0.1420842699999999 0.8575098500000004 1.0000\n O O19 1.0 0.8743185500000001 0.70712079 0.93180727 1.0000\n O O20 1.0 0.10471207 0.05788270999999998 0.35746638 1.0000\n Au Au1 1.0 0.7431269502300002 0.31904149495 0.49072648512 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "744c6ff2-ff32-4e0f-8311-ade9dd2b4b35", "mp_id": "mp-758001", "action_prompt": "Insert a Cu atom in the line between atoms at indices 33 and 21, and the inserted atom must be 2.05 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4C4O20\n_chemical_formula_sum \"Li8 V4 C4 O20\"\n_cell_length_a 2.939704\n_cell_length_b 9.426139\n_cell_length_c 12.017675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.004831 0.281794 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999983 1.0000\n Li Li4 1.0 0.4999999999999999 0.9951690000000001 0.7182059999999998 1.0000\n Li Li5 1.0 0.4999999999999999 0.504831 0.21820599999999996 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999983 1.0000\n Li Li7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.4999999999999999 0.495169 0.781794 1.0000\n V V1 1.0 0.0 0.24319000000000002 0.11278799999999996 1.0000\n V V2 1.0 0.0 0.25681 0.612788 1.0000\n V V3 1.0 0.0 0.74319 0.38721199999999995 1.0000\n V V4 1.0 0.0 0.75681 0.887212 1.0000\n C C1 1.0 0.0 0.232818 0.861114 1.0000\n C C2 1.0 0.0 0.267182 0.36111399999999994 1.0000\n C C3 1.0 0.0 0.732818 0.638886 1.0000\n C C4 1.0 0.0 0.767182 0.138886 1.0000\n O O1 1.0 0.4999999999999999 0.1178 0.14282199999999998 1.0000\n O O2 1.0 0.4999999999999999 0.127748 0.57906 1.0000\n O O3 1.0 0.0 0.132658 0.361962 1.0000\n O O4 1.0 0.0 0.1607 0.7675079999999999 1.0000\n O O5 1.0 0.0 0.156999 0.953298 1.0000\n O O6 1.0 0.0 0.343001 0.4532979999999999 1.0000\n O O7 1.0 0.0 0.3393 0.267508 1.0000\n O O8 1.0 0.0 0.367342 0.8619619999999999 1.0000\n O O9 1.0 0.4999999999999999 0.372252 0.07906 1.0000\n O O10 1.0 0.4999999999999999 0.3822 0.642822 1.0000\n O O11 1.0 0.4999999999999999 0.6178 0.35717799999999994 1.0000\n O O12 1.0 0.4999999999999999 0.627748 0.9209399999999998 1.0000\n O O13 1.0 0.0 0.632658 0.138038 1.0000\n O O14 1.0 0.0 0.6607 0.732492 1.0000\n O O15 1.0 0.0 0.656999 0.546702 1.0000\n O O16 1.0 0.0 0.843001 0.04670199999999999 1.0000\n O O17 1.0 0.0 0.8393 0.23249199999999995 1.0000\n O O18 1.0 0.0 0.867342 0.6380379999999999 1.0000\n O O19 1.0 0.4999999999999999 0.8722519999999999 0.42093999999999987 1.0000\n O O20 1.0 0.4999999999999999 0.8822000000000001 0.8571779999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4C4O20Cu\n_chemical_formula_sum \"Li8 V4 C4 O20 Cu1\"\n_cell_length_a 2.939704\n_cell_length_b 9.426139\n_cell_length_c 12.017675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.004831 0.281794 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999983 1.0000\n Li Li4 1.0 0.4999999999999999 0.9951690000000001 0.7182059999999998 1.0000\n Li Li5 1.0 0.4999999999999999 0.504831 0.21820599999999996 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999983 1.0000\n Li Li7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.4999999999999999 0.495169 0.781794 1.0000\n V V1 1.0 0.0 0.24319000000000002 0.11278799999999996 1.0000\n V V2 1.0 0.0 0.25681 0.612788 1.0000\n V V3 1.0 0.0 0.74319 0.38721199999999995 1.0000\n V V4 1.0 0.0 0.75681 0.887212 1.0000\n C C1 1.0 0.0 0.232818 0.861114 1.0000\n C C2 1.0 0.0 0.267182 0.36111399999999994 1.0000\n C C3 1.0 0.0 0.732818 0.638886 1.0000\n C C4 1.0 0.0 0.767182 0.138886 1.0000\n O O1 1.0 0.4999999999999999 0.1178 0.14282199999999998 1.0000\n O O2 1.0 0.4999999999999999 0.127748 0.57906 1.0000\n O O3 1.0 0.0 0.132658 0.361962 1.0000\n O O4 1.0 0.0 0.1607 0.7675079999999999 1.0000\n O O5 1.0 0.0 0.156999 0.953298 1.0000\n O O6 1.0 0.0 0.343001 0.4532979999999999 1.0000\n O O7 1.0 0.0 0.3393 0.267508 1.0000\n O O8 1.0 0.0 0.367342 0.8619619999999999 1.0000\n O O9 1.0 0.4999999999999999 0.372252 0.07906 1.0000\n O O10 1.0 0.4999999999999999 0.3822 0.642822 1.0000\n O O11 1.0 0.4999999999999999 0.6178 0.35717799999999994 1.0000\n O O12 1.0 0.4999999999999999 0.627748 0.9209399999999998 1.0000\n O O13 1.0 0.0 0.632658 0.138038 1.0000\n O O14 1.0 0.0 0.6607 0.732492 1.0000\n O O15 1.0 0.0 0.656999 0.546702 1.0000\n O O16 1.0 0.0 0.843001 0.04670199999999999 1.0000\n O O17 1.0 0.0 0.8393 0.23249199999999995 1.0000\n O O18 1.0 0.0 0.867342 0.6380379999999999 1.0000\n O O19 1.0 0.4999999999999999 0.8722519999999999 0.42093999999999987 1.0000\n O O20 1.0 0.4999999999999999 0.8822000000000001 0.8571779999999998 1.0000\n Cu Cu1 1.0 0.0 0.6686167609999999 0.5680215399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4115e82f-b845-4c86-833b-be8bf3723acd", "mp_id": "mp-672256", "action_prompt": "Insert a Kr atom in the line between atoms at indices 23 and 26, and the inserted atom must be 4.13 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y20Ga12\n_chemical_formula_sum \"Y20 Ga12\"\n_cell_length_a 7.6455743\n_cell_length_b 7.6455743\n_cell_length_c 14.16449461\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.8324024800000003 0.82834671 0.89645989 1.0000\n Y Y2 1.0 0.17165329000000007 0.16759752000000008 0.60354011 1.0000\n Y Y3 1.0 0.8324024800000003 0.17165329000000007 0.39645989 1.0000\n Y Y4 1.0 0.16759752000000008 0.82834671 0.39645989 1.0000\n Y Y5 1.0 0.3283467100000001 0.33240248000000017 0.39645989 1.0000\n Y Y6 1.0 0.82834671 0.16759752000000008 0.10354011 1.0000\n Y Y7 1.0 0.3283467100000001 0.66759752 0.89645989 1.0000\n Y Y8 1.0 0.17165329000000007 0.8324024800000003 0.10354011 1.0000\n Y Y9 1.0 0.5 0.0 0.7537679999999997 1.0000\n Y Y10 1.0 0.0 0.5 0.24623199999999992 1.0000\n Y Y11 1.0 0.33240248000000017 0.6716532900000003 0.60354011 1.0000\n Y Y12 1.0 0.66759752 0.6716532900000003 0.10354011 1.0000\n Y Y13 1.0 0.66759752 0.3283467100000001 0.60354011 1.0000\n Y Y14 1.0 0.0 0.5 0.7462319999999997 1.0000\n Y Y15 1.0 0.82834671 0.8324024800000003 0.60354011 1.0000\n Y Y16 1.0 0.6716532900000003 0.33240248000000017 0.89645989 1.0000\n Y Y17 1.0 0.16759752000000008 0.17165329000000007 0.89645989 1.0000\n Y Y18 1.0 0.5 0.0 0.253768 1.0000\n Y Y19 1.0 0.6716532900000003 0.66759752 0.39645989 1.0000\n Y Y20 1.0 0.33240248000000017 0.3283467100000001 0.10354011 1.0000\n Ga Ga1 1.0 0.6217091500000004 0.37829085 0.24999999999999992 1.0000\n Ga Ga2 1.0 0.37829085 0.6217091500000004 0.24999999999999992 1.0000\n Ga Ga3 1.0 0.0 0.5 0.0015866 1.0000\n Ga Ga4 1.0 0.5 0.0 0.9984133999999997 1.0000\n Ga Ga5 1.0 0.12170915 0.12170915 0.24999999999999992 1.0000\n Ga Ga6 1.0 0.37829085 0.37829085 0.75 1.0000\n Ga Ga7 1.0 0.5 0.0 0.49841339999999984 1.0000\n Ga Ga8 1.0 0.0 0.5 0.5015866 1.0000\n Ga Ga9 1.0 0.12170915 0.87829085 0.75 1.0000\n Ga Ga10 1.0 0.87829085 0.87829085 0.24999999999999992 1.0000\n Ga Ga11 1.0 0.6217091500000004 0.6217091500000004 0.75 1.0000\n Ga Ga12 1.0 0.87829085 0.12170915 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y20Ga12Kr\n_chemical_formula_sum \"Y20 Ga12 Kr1\"\n_cell_length_a 7.6455743\n_cell_length_b 7.6455743\n_cell_length_c 14.16449461\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.8324024800000003 0.82834671 0.89645989 1.0000\n Y Y2 1.0 0.17165329000000007 0.16759752000000008 0.60354011 1.0000\n Y Y3 1.0 0.8324024800000003 0.17165329000000007 0.39645989 1.0000\n Y Y4 1.0 0.16759752000000008 0.82834671 0.39645989 1.0000\n Y Y5 1.0 0.3283467100000001 0.33240248000000017 0.39645989 1.0000\n Y Y6 1.0 0.82834671 0.16759752000000008 0.10354011 1.0000\n Y Y7 1.0 0.3283467100000001 0.66759752 0.89645989 1.0000\n Y Y8 1.0 0.17165329000000007 0.8324024800000003 0.10354011 1.0000\n Y Y9 1.0 0.5 0.0 0.7537679999999997 1.0000\n Y Y10 1.0 0.0 0.5 0.24623199999999992 1.0000\n Y Y11 1.0 0.33240248000000017 0.6716532900000003 0.60354011 1.0000\n Y Y12 1.0 0.66759752 0.6716532900000003 0.10354011 1.0000\n Y Y13 1.0 0.66759752 0.3283467100000001 0.60354011 1.0000\n Y Y14 1.0 0.0 0.5 0.7462319999999997 1.0000\n Y Y15 1.0 0.82834671 0.8324024800000003 0.60354011 1.0000\n Y Y16 1.0 0.6716532900000003 0.33240248000000017 0.89645989 1.0000\n Y Y17 1.0 0.16759752000000008 0.17165329000000007 0.89645989 1.0000\n Y Y18 1.0 0.5 0.0 0.253768 1.0000\n Y Y19 1.0 0.6716532900000003 0.66759752 0.39645989 1.0000\n Y Y20 1.0 0.33240248000000017 0.3283467100000001 0.10354011 1.0000\n Ga Ga1 1.0 0.6217091500000004 0.37829085 0.24999999999999992 1.0000\n Ga Ga2 1.0 0.37829085 0.6217091500000004 0.24999999999999992 1.0000\n Ga Ga3 1.0 0.0 0.5 0.0015866 1.0000\n Ga Ga4 1.0 0.5 0.0 0.9984133999999997 1.0000\n Ga Ga5 1.0 0.12170915 0.12170915 0.24999999999999992 1.0000\n Ga Ga6 1.0 0.37829085 0.37829085 0.75 1.0000\n Ga Ga7 1.0 0.5 0.0 0.49841339999999984 1.0000\n Ga Ga8 1.0 0.0 0.5 0.5015866 1.0000\n Ga Ga9 1.0 0.12170915 0.87829085 0.75 1.0000\n Ga Ga10 1.0 0.87829085 0.87829085 0.24999999999999992 1.0000\n Ga Ga11 1.0 0.6217091500000004 0.6217091500000004 0.75 1.0000\n Ga Ga12 1.0 0.87829085 0.12170915 0.75 1.0000\n Kr Kr1 1.0 0.5 0.0 0.7069133999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c1171a7-5e32-495c-8195-5a4a16d5389d", "mp_id": "mp-1096957", "action_prompt": "Insert a Au atom in the line between atoms at indices 35 and 51, and the inserted atom must be 1.85 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr24N48\n_chemical_formula_sum \"Cr24 N48\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr24N48Au\n_chemical_formula_sum \"Cr24 N48 Au1\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n Au Au1 1.0 0.5249634000000001 0.17631564800000002 0.05901772800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3dfcbe27-537c-4364-9106-2d14f739530e", "mp_id": "mp-935148", "action_prompt": "Insert a At atom in the line between atoms at indices 24 and 36, and the inserted atom must be 4.48 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg20Zn35\n_chemical_formula_sum \"Mg20 Zn35\"\n_cell_length_a 13.15153151\n_cell_length_b 13.151531510000002\n_cell_length_c 14.14062752\n_cell_angle_alpha 77.68749914\n_cell_angle_beta 77.68749914\n_cell_angle_gamma 23.190281420000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.127369 0.127369 0.897541 1.0000\n Mg Mg2 1.0 0.965685 0.9656850000000002 0.7127499999999998 1.0000\n Mg Mg3 1.0 0.696367 0.696367 0.35029399999999994 1.0000\n Mg Mg4 1.0 0.5594629999999999 0.5594630000000002 0.9509699999999996 1.0000\n Mg Mg5 1.0 0.517681 0.517681 0.6006879999999999 1.0000\n Mg Mg6 1.0 0.21565300000000007 0.215653 0.02425099999999999 1.0000\n Mg Mg7 1.0 0.6427679999999999 0.642768 0.5724059999999999 1.0000\n Mg Mg8 1.0 0.44053700000000007 0.44053700000000007 0.04902999999999998 1.0000\n Mg Mg9 1.0 0.17874000000000018 0.1787400000000001 0.6748019999999997 1.0000\n Mg Mg10 1.0 0.48231900000000016 0.482319 0.39931199999999983 1.0000\n Mg Mg11 1.0 0.30363299999999993 0.303633 0.649706 1.0000\n Mg Mg12 1.0 0.8212599999999998 0.8212600000000002 0.325198 1.0000\n Mg Mg13 1.0 0.9942800000000002 0.9942800000000002 0.902742 1.0000\n Mg Mg14 1.0 0.163069 0.163069 0.25142 1.0000\n Mg Mg15 1.0 0.836931 0.836931 0.7485799999999997 1.0000\n Mg Mg16 1.0 0.357232 0.357232 0.427594 1.0000\n Mg Mg17 1.0 0.872631 0.872631 0.10245899999999995 1.0000\n Mg Mg18 1.0 0.7843470000000001 0.784347 0.975749 1.0000\n Mg Mg19 1.0 0.034315 0.034315000000000005 0.28725 1.0000\n Mg Mg20 1.0 0.005719999999999999 0.005720000000000002 0.097258 1.0000\n Zn Zn1 1.0 0.07878500000000005 0.078785 0.591705 1.0000\n Zn Zn2 1.0 0.48264700000000005 0.48264700000000005 0.819828 1.0000\n Zn Zn3 1.0 0.7425329999999998 0.7425330000000002 0.6607399999999997 1.0000\n Zn Zn4 1.0 0.17751099999999997 0.68743 0.24396099999999998 1.0000\n Zn Zn5 1.0 0.6579460000000006 0.170043 0.5706789999999999 1.0000\n Zn Zn6 1.0 0.3125700000000002 0.822489 0.7560389999999998 1.0000\n Zn Zn7 1.0 0.501919 0.002129000000000002 0.498117 1.0000\n Zn Zn8 1.0 0.9212150000000001 0.921215 0.408295 1.0000\n Zn Zn9 1.0 0.31262600000000007 0.31262600000000007 0.8586029999999997 1.0000\n Zn Zn10 1.0 0.8299570000000003 0.342054 0.429321 1.0000\n Zn Zn11 1.0 0.47709500000000055 0.989609 0.8245049999999997 1.0000\n Zn Zn12 1.0 0.670711 0.670711 0.9629779999999997 1.0000\n Zn Zn13 1.0 0.16961400000000013 0.16961400000000001 0.46566399999999986 1.0000\n Zn Zn14 1.0 0.599157 0.599157 0.26680599999999993 1.0000\n Zn Zn15 1.0 0.5173530000000003 0.517353 0.180172 1.0000\n Zn Zn16 1.0 0.6873740000000002 0.687374 0.14139699999999997 1.0000\n Zn Zn17 1.0 0.870575 0.344885 0.10064899999999999 1.0000\n Zn Zn18 1.0 0.1700430000000001 0.657946 0.5706789999999999 1.0000\n Zn Zn19 1.0 0.68743 0.17751100000000003 0.24396099999999998 1.0000\n Zn Zn20 1.0 0.8303860000000002 0.830386 0.534336 1.0000\n Zn Zn21 1.0 0.1294250000000002 0.655115 0.8993509999999999 1.0000\n Zn Zn22 1.0 0.342054 0.8299570000000001 0.429321 1.0000\n Zn Zn23 1.0 0.997871 0.498081 0.5018829999999999 1.0000\n Zn Zn24 1.0 0.651 0.651 0.7853689999999997 1.0000\n Zn Zn25 1.0 0.9896090000000011 0.47709500000000005 0.8245049999999997 1.0000\n Zn Zn26 1.0 0.34488500000000016 0.870575 0.10064899999999999 1.0000\n Zn Zn27 1.0 0.3490000000000001 0.349 0.214631 1.0000\n Zn Zn28 1.0 0.655115 0.12942500000000004 0.8993509999999999 1.0000\n Zn Zn29 1.0 0.40084299999999995 0.400843 0.733194 1.0000\n Zn Zn30 1.0 0.010390999999999963 0.522905 0.175495 1.0000\n Zn Zn31 1.0 0.8224890000000001 0.3125700000000001 0.7560389999999998 1.0000\n Zn Zn32 1.0 4.0797978368651824e-17 1.0718737455073212e-17 0.4999999999999998 1.0000\n Zn Zn33 1.0 0.5229050000000001 0.010391000000000001 0.175495 1.0000\n Zn Zn34 1.0 0.32928899999999994 0.329289 0.03702199999999998 1.0000\n Zn Zn35 1.0 0.257467 0.257467 0.33926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg20Zn35At\n_chemical_formula_sum \"Mg20 Zn35 At1\"\n_cell_length_a 13.15153151\n_cell_length_b 13.151531510000002\n_cell_length_c 14.14062752\n_cell_angle_alpha 77.68749914\n_cell_angle_beta 77.68749914\n_cell_angle_gamma 23.190281420000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.127369 0.127369 0.897541 1.0000\n Mg Mg2 1.0 0.965685 0.9656850000000002 0.7127499999999998 1.0000\n Mg Mg3 1.0 0.696367 0.696367 0.35029399999999994 1.0000\n Mg Mg4 1.0 0.5594629999999999 0.5594630000000002 0.9509699999999996 1.0000\n Mg Mg5 1.0 0.517681 0.517681 0.6006879999999999 1.0000\n Mg Mg6 1.0 0.21565300000000007 0.215653 0.02425099999999999 1.0000\n Mg Mg7 1.0 0.6427679999999999 0.642768 0.5724059999999999 1.0000\n Mg Mg8 1.0 0.44053700000000007 0.44053700000000007 0.04902999999999998 1.0000\n Mg Mg9 1.0 0.17874000000000018 0.1787400000000001 0.6748019999999997 1.0000\n Mg Mg10 1.0 0.48231900000000016 0.482319 0.39931199999999983 1.0000\n Mg Mg11 1.0 0.30363299999999993 0.303633 0.649706 1.0000\n Mg Mg12 1.0 0.8212599999999998 0.8212600000000002 0.325198 1.0000\n Mg Mg13 1.0 0.9942800000000002 0.9942800000000002 0.902742 1.0000\n Mg Mg14 1.0 0.163069 0.163069 0.25142 1.0000\n Mg Mg15 1.0 0.836931 0.836931 0.7485799999999997 1.0000\n Mg Mg16 1.0 0.357232 0.357232 0.427594 1.0000\n Mg Mg17 1.0 0.872631 0.872631 0.10245899999999995 1.0000\n Mg Mg18 1.0 0.7843470000000001 0.784347 0.975749 1.0000\n Mg Mg19 1.0 0.034315 0.034315000000000005 0.28725 1.0000\n Mg Mg20 1.0 0.005719999999999999 0.005720000000000002 0.097258 1.0000\n Zn Zn1 1.0 0.07878500000000005 0.078785 0.591705 1.0000\n Zn Zn2 1.0 0.48264700000000005 0.48264700000000005 0.819828 1.0000\n Zn Zn3 1.0 0.7425329999999998 0.7425330000000002 0.6607399999999997 1.0000\n Zn Zn4 1.0 0.17751099999999997 0.68743 0.24396099999999998 1.0000\n Zn Zn5 1.0 0.6579460000000006 0.170043 0.5706789999999999 1.0000\n Zn Zn6 1.0 0.3125700000000002 0.822489 0.7560389999999998 1.0000\n Zn Zn7 1.0 0.501919 0.002129000000000002 0.498117 1.0000\n Zn Zn8 1.0 0.9212150000000001 0.921215 0.408295 1.0000\n Zn Zn9 1.0 0.31262600000000007 0.31262600000000007 0.8586029999999997 1.0000\n Zn Zn10 1.0 0.8299570000000003 0.342054 0.429321 1.0000\n Zn Zn11 1.0 0.47709500000000055 0.989609 0.8245049999999997 1.0000\n Zn Zn12 1.0 0.670711 0.670711 0.9629779999999997 1.0000\n Zn Zn13 1.0 0.16961400000000013 0.16961400000000001 0.46566399999999986 1.0000\n Zn Zn14 1.0 0.599157 0.599157 0.26680599999999993 1.0000\n Zn Zn15 1.0 0.5173530000000003 0.517353 0.180172 1.0000\n Zn Zn16 1.0 0.6873740000000002 0.687374 0.14139699999999997 1.0000\n Zn Zn17 1.0 0.870575 0.344885 0.10064899999999999 1.0000\n Zn Zn18 1.0 0.1700430000000001 0.657946 0.5706789999999999 1.0000\n Zn Zn19 1.0 0.68743 0.17751100000000003 0.24396099999999998 1.0000\n Zn Zn20 1.0 0.8303860000000002 0.830386 0.534336 1.0000\n Zn Zn21 1.0 0.1294250000000002 0.655115 0.8993509999999999 1.0000\n Zn Zn22 1.0 0.342054 0.8299570000000001 0.429321 1.0000\n Zn Zn23 1.0 0.997871 0.498081 0.5018829999999999 1.0000\n Zn Zn24 1.0 0.651 0.651 0.7853689999999997 1.0000\n Zn Zn25 1.0 0.9896090000000011 0.47709500000000005 0.8245049999999997 1.0000\n Zn Zn26 1.0 0.34488500000000016 0.870575 0.10064899999999999 1.0000\n Zn Zn27 1.0 0.3490000000000001 0.349 0.214631 1.0000\n Zn Zn28 1.0 0.655115 0.12942500000000004 0.8993509999999999 1.0000\n Zn Zn29 1.0 0.40084299999999995 0.400843 0.733194 1.0000\n Zn Zn30 1.0 0.010390999999999963 0.522905 0.175495 1.0000\n Zn Zn31 1.0 0.8224890000000001 0.3125700000000001 0.7560389999999998 1.0000\n Zn Zn32 1.0 4.0797978368651824e-17 1.0718737455073212e-17 0.4999999999999998 1.0000\n Zn Zn33 1.0 0.5229050000000001 0.010391000000000001 0.175495 1.0000\n Zn Zn34 1.0 0.32928899999999994 0.329289 0.03702199999999998 1.0000\n Zn Zn35 1.0 0.257467 0.257467 0.33926 1.0000\n At At1 1.0 0.7867991740000003 0.27599725199999997 0.28584082 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "185ab4db-5e57-47cf-b167-04ae952cd8dd", "mp_id": "mp-755023", "action_prompt": "Insert a Ir atom in the line between atoms at indices 8 and 7, and the inserted atom must be 0.80 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Mn3O8\n_chemical_formula_sum \"Mg2 Mn3 O8\"\n_cell_length_a 5.82429502\n_cell_length_b 5.82429502\n_cell_length_c 4.80445645\n_cell_angle_alpha 72.93029128\n_cell_angle_beta 107.06970872\n_cell_angle_gamma 121.61605819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27709869 0.72290031 0.34712375 1.0000\n Mg Mg2 1.0 0.7229013100000001 0.27709968999999995 0.6528762500000003 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.26077343999999997 0.26077344 0.0 1.0000\n Mn Mn3 1.0 0.7392265599999996 0.7392265599999998 0.0 1.0000\n O O1 1.0 0.10474366000000013 0.89525634 0.91014955 1.0000\n O O2 1.0 0.11383773999999995 0.33964291999999985 0.6000972200000002 1.0000\n O O3 1.0 0.6603570799999999 0.88616226 0.6000972200000002 1.0000\n O O4 1.0 0.39241940999999997 0.60758059 0.06843129 1.0000\n O O5 1.0 0.60758059 0.39241941 0.93156871 1.0000\n O O6 1.0 0.33964292 0.11383774 0.39990278 1.0000\n O O7 1.0 0.8861622599999999 0.66035708 0.39990278 1.0000\n O O8 1.0 0.8952563399999999 0.10474365999999999 0.08985045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Mn3O8Ir\n_chemical_formula_sum \"Mg2 Mn3 O8 Ir1\"\n_cell_length_a 5.82429502\n_cell_length_b 5.82429502\n_cell_length_c 4.80445645\n_cell_angle_alpha 72.93029128\n_cell_angle_beta 107.06970872\n_cell_angle_gamma 121.61605819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27709869 0.72290031 0.34712375 1.0000\n Mg Mg2 1.0 0.7229013100000001 0.27709968999999995 0.6528762500000003 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.26077343999999997 0.26077344 0.0 1.0000\n Mn Mn3 1.0 0.7392265599999996 0.7392265599999998 0.0 1.0000\n O O1 1.0 0.10474366000000013 0.89525634 0.91014955 1.0000\n O O2 1.0 0.11383773999999995 0.33964291999999985 0.6000972200000002 1.0000\n O O3 1.0 0.6603570799999999 0.88616226 0.6000972200000002 1.0000\n O O4 1.0 0.39241940999999997 0.60758059 0.06843129 1.0000\n O O5 1.0 0.60758059 0.39241941 0.93156871 1.0000\n O O6 1.0 0.33964292 0.11383774 0.39990278 1.0000\n O O7 1.0 0.8861622599999999 0.66035708 0.39990278 1.0000\n O O8 1.0 0.8952563399999999 0.10474365999999999 0.08985045 1.0000\n Ir Ir1 1.0 0.46369083022 0.6816833142200001 0.20985442738000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6530fdf-b5bd-4817-b725-95098ee9bf81", "mp_id": "mp-1105449", "action_prompt": "Insert a Zn atom in the line between atoms at indices 3 and 15, and the inserted atom must be 2.24 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12Zn\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12 Zn1\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n Zn Zn1 1.0 0.7698218079999997 0.3333619360000001 0.194417436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "939da50e-80e5-4b92-bf2a-2238b9470215", "mp_id": "mp-1178408", "action_prompt": "Insert a Pt atom in the line between atoms at indices 10 and 0, and the inserted atom must be 1.23 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Hf4O12\n_chemical_formula_sum \"Cs8 Hf4 O12\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Hf4O12Pt\n_chemical_formula_sum \"Cs8 Hf4 O12 Pt1\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n Pt Pt1 1.0 0.5337536 0.3675082 0.1609498 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "765b136a-0d5f-4e29-8583-a0e22038d273", "mp_id": "mp-1569720", "action_prompt": "Insert a Ni atom in the line between atoms at indices 3 and 9, and the inserted atom must be 1.31 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12\n_chemical_formula_sum \"Li4 Si4 Ni2 O12\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12Ni\n_chemical_formula_sum \"Li4 Si4 Ni3 O12\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n Ni Ni3 1.0 0.8377656 0.300473 0.6040329999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51a66ff9-9419-4107-b2c7-3b792803f01e", "mp_id": "mp-1185672", "action_prompt": "Insert a Lv atom in the line between atoms at indices 6 and 12, and the inserted atom must be 2.61 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Al12H\n_chemical_formula_sum \"Mg16 Al12 H1\"\n_cell_length_a 9.10495516\n_cell_length_b 9.10495516\n_cell_length_c 9.06015584\n_cell_angle_alpha 70.47656207\n_cell_angle_beta 70.47656207\n_cell_angle_gamma 109.49636402000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5639680000000002 0.5639680000000001 0.6964259999999998 1.0000\n Mg Mg2 1.0 0.9869899999999999 0.98699 0.33886799999999995 1.0000\n Mg Mg3 1.0 0.013234999999999905 0.013235000000000078 0.969513 1.0000\n Mg Mg4 1.0 0.305103 0.305103 0.276251 1.0000\n Mg Mg5 1.0 0.392912 0.6709320000000002 0.9905019999999997 1.0000\n Mg Mg6 1.0 0.2833600000000001 0.5761230000000002 0.4072699999999999 1.0000\n Mg Mg7 1.0 0.6769099999999999 0.9964889999999998 0.588439 1.0000\n Mg Mg8 1.0 0.6477170000000001 0.9873470000000003 0.9916989999999999 1.0000\n Mg Mg9 1.0 0.9930049999999999 0.394 0.307553 1.0000\n Mg Mg10 1.0 0.30533899999999997 0.7092960000000004 0.67823 1.0000\n Mg Mg11 1.0 0.709296 0.305339 0.67823 1.0000\n Mg Mg12 1.0 0.394 0.993005 0.307553 1.0000\n Mg Mg13 1.0 0.9873469999999999 0.647717 0.9916989999999999 1.0000\n Mg Mg14 1.0 0.9964889999999998 0.6769100000000001 0.588439 1.0000\n Mg Mg15 1.0 0.576123 0.28336000000000006 0.4072699999999999 1.0000\n Mg Mg16 1.0 0.6709320000000002 0.3929120000000002 0.9905019999999997 1.0000\n Al Al1 1.0 0.803779 0.8037789999999999 0.800871 1.0000\n Al Al2 1.0 0.6348759999999999 0.634876 0.166198 1.0000\n Al Al3 1.0 0.16985400000000003 0.35355800000000004 0.9965049999999999 1.0000\n Al Al4 1.0 0.9921929999999999 0.17704099999999998 0.625564 1.0000\n Al Al5 1.0 0.6314830000000001 0.819169 0.3510409999999998 1.0000\n Al Al6 1.0 0.9870259999999997 0.35787299999999994 0.810221 1.0000\n Al Al7 1.0 0.79988 0.18050800000000003 0.181679 1.0000\n Al Al8 1.0 0.180508 0.79988 0.181679 1.0000\n Al Al9 1.0 0.3578729999999999 0.9870260000000001 0.810221 1.0000\n Al Al10 1.0 0.8191690000000001 0.631483 0.3510409999999998 1.0000\n Al Al11 1.0 0.17704100000000003 0.9921930000000001 0.625564 1.0000\n Al Al12 1.0 0.3535579999999999 0.16985400000000017 0.9965049999999999 1.0000\n H H1 1.0 0.5900289999999998 0.5900290000000001 0.894475 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Al12HLv\n_chemical_formula_sum \"Mg16 Al12 H1 Lv1\"\n_cell_length_a 9.10495516\n_cell_length_b 9.10495516\n_cell_length_c 9.06015584\n_cell_angle_alpha 70.47656207\n_cell_angle_beta 70.47656207\n_cell_angle_gamma 109.49636402000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5639680000000002 0.5639680000000001 0.6964259999999998 1.0000\n Mg Mg2 1.0 0.9869899999999999 0.98699 0.33886799999999995 1.0000\n Mg Mg3 1.0 0.013234999999999905 0.013235000000000078 0.969513 1.0000\n Mg Mg4 1.0 0.305103 0.305103 0.276251 1.0000\n Mg Mg5 1.0 0.392912 0.6709320000000002 0.9905019999999997 1.0000\n Mg Mg6 1.0 0.2833600000000001 0.5761230000000002 0.4072699999999999 1.0000\n Mg Mg7 1.0 0.6769099999999999 0.9964889999999998 0.588439 1.0000\n Mg Mg8 1.0 0.6477170000000001 0.9873470000000003 0.9916989999999999 1.0000\n Mg Mg9 1.0 0.9930049999999999 0.394 0.307553 1.0000\n Mg Mg10 1.0 0.30533899999999997 0.7092960000000004 0.67823 1.0000\n Mg Mg11 1.0 0.709296 0.305339 0.67823 1.0000\n Mg Mg12 1.0 0.394 0.993005 0.307553 1.0000\n Mg Mg13 1.0 0.9873469999999999 0.647717 0.9916989999999999 1.0000\n Mg Mg14 1.0 0.9964889999999998 0.6769100000000001 0.588439 1.0000\n Mg Mg15 1.0 0.576123 0.28336000000000006 0.4072699999999999 1.0000\n Mg Mg16 1.0 0.6709320000000002 0.3929120000000002 0.9905019999999997 1.0000\n Al Al1 1.0 0.803779 0.8037789999999999 0.800871 1.0000\n Al Al2 1.0 0.6348759999999999 0.634876 0.166198 1.0000\n Al Al3 1.0 0.16985400000000003 0.35355800000000004 0.9965049999999999 1.0000\n Al Al4 1.0 0.9921929999999999 0.17704099999999998 0.625564 1.0000\n Al Al5 1.0 0.6314830000000001 0.819169 0.3510409999999998 1.0000\n Al Al6 1.0 0.9870259999999997 0.35787299999999994 0.810221 1.0000\n Al Al7 1.0 0.79988 0.18050800000000003 0.181679 1.0000\n Al Al8 1.0 0.180508 0.79988 0.181679 1.0000\n Al Al9 1.0 0.3578729999999999 0.9870260000000001 0.810221 1.0000\n Al Al10 1.0 0.8191690000000001 0.631483 0.3510409999999998 1.0000\n Al Al11 1.0 0.17704100000000003 0.9921930000000001 0.625564 1.0000\n Al Al12 1.0 0.3535579999999999 0.16985400000000017 0.9965049999999999 1.0000\n H H1 1.0 0.5900289999999998 0.5900290000000001 0.894475 1.0000\n Lv Lv1 1.0 0.8107083469999998 0.8461682679999999 0.76224406 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8f8d875-6505-4445-a56b-35be6f5c27bf", "mp_id": "mp-757897", "action_prompt": "Insert a Dy atom in the line between atoms at indices 47 and 52, and the inserted atom must be 0.68 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe12Co4O32\n_chemical_formula_sum \"Li8 Fe12 Co4 O32\"\n_cell_length_a 8.101068\n_cell_length_b 8.101068\n_cell_length_c 8.101068\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00131 0.00131 0.00131 1.0000\n Li Li2 1.0 0.24868999999999997 0.24868999999999997 0.24868999999999997 1.0000\n Li Li3 1.0 0.25131 0.75131 0.7486899999999996 1.0000\n Li Li4 1.0 0.49868999999999997 0.9986899999999999 0.50131 1.0000\n Li Li5 1.0 0.50131 0.49868999999999997 0.9986899999999999 1.0000\n Li Li6 1.0 0.7486899999999996 0.25131 0.75131 1.0000\n Li Li7 1.0 0.75131 0.7486899999999996 0.25131 1.0000\n Li Li8 1.0 0.9986899999999999 0.50131 0.49868999999999997 1.0000\n Fe Fe1 1.0 0.124365 0.12563499999999997 0.625 1.0000\n Fe Fe2 1.0 0.125 0.375635 0.8743649999999996 1.0000\n Fe Fe3 1.0 0.12563499999999997 0.625 0.124365 1.0000\n Fe Fe4 1.0 0.374365 0.375 0.624365 1.0000\n Fe Fe5 1.0 0.375 0.624365 0.374365 1.0000\n Fe Fe6 1.0 0.375635 0.8743649999999996 0.125 1.0000\n Fe Fe7 1.0 0.624365 0.374365 0.375 1.0000\n Fe Fe8 1.0 0.625 0.124365 0.12563499999999997 1.0000\n Fe Fe9 1.0 0.625635 0.875 0.875635 1.0000\n Fe Fe10 1.0 0.8743649999999996 0.125 0.375635 1.0000\n Fe Fe11 1.0 0.875 0.875635 0.625635 1.0000\n Fe Fe12 1.0 0.875635 0.625635 0.875 1.0000\n Co Co1 1.0 0.125 0.875 0.375 1.0000\n Co Co2 1.0 0.375 0.125 0.875 1.0000\n Co Co3 1.0 0.625 0.625 0.625 1.0000\n Co Co4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.108026 0.10892399999999997 0.389383 1.0000\n O O2 1.0 0.11061699999999995 0.8919739999999997 0.6089239999999998 1.0000\n O O3 1.0 0.111378 0.611378 0.888622 1.0000\n O O4 1.0 0.141076 0.141974 0.8606169999999996 1.0000\n O O5 1.0 0.10892399999999997 0.389383 0.108026 1.0000\n O O6 1.0 0.138622 0.361378 0.6386219999999997 1.0000\n O O7 1.0 0.13938299999999992 0.641076 0.358026 1.0000\n O O8 1.0 0.141974 0.8606169999999996 0.141076 1.0000\n O O9 1.0 0.358026 0.13938299999999992 0.641076 1.0000\n O O10 1.0 0.360617 0.358924 0.858026 1.0000\n O O11 1.0 0.361378 0.6386219999999997 0.138622 1.0000\n O O12 1.0 0.3910759999999998 0.610617 0.608026 1.0000\n O O13 1.0 0.358924 0.858026 0.360617 1.0000\n O O14 1.0 0.388622 0.388622 0.388622 1.0000\n O O15 1.0 0.389383 0.108026 0.10892399999999997 1.0000\n O O16 1.0 0.391974 0.891076 0.889383 1.0000\n O O17 1.0 0.608026 0.3910759999999998 0.610617 1.0000\n O O18 1.0 0.610617 0.608026 0.3910759999999998 1.0000\n O O19 1.0 0.611378 0.888622 0.111378 1.0000\n O O20 1.0 0.641076 0.358026 0.13938299999999992 1.0000\n O O21 1.0 0.6089239999999998 0.11061699999999995 0.8919739999999997 1.0000\n O O22 1.0 0.6386219999999997 0.138622 0.361378 1.0000\n O O23 1.0 0.639383 0.858924 0.641974 1.0000\n O O24 1.0 0.641974 0.639383 0.858924 1.0000\n O O25 1.0 0.858026 0.360617 0.358924 1.0000\n O O26 1.0 0.8606169999999996 0.141076 0.141974 1.0000\n O O27 1.0 0.861378 0.861378 0.861378 1.0000\n O O28 1.0 0.891076 0.889383 0.391974 1.0000\n O O29 1.0 0.858924 0.641974 0.639383 1.0000\n O O30 1.0 0.888622 0.111378 0.611378 1.0000\n O O31 1.0 0.889383 0.391974 0.891076 1.0000\n O O32 1.0 0.8919739999999997 0.6089239999999998 0.11061699999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe12Co4O32Dy\n_chemical_formula_sum \"Li8 Fe12 Co4 O32 Dy1\"\n_cell_length_a 8.101068\n_cell_length_b 8.101068\n_cell_length_c 8.101068\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00131 0.00131 0.00131 1.0000\n Li Li2 1.0 0.24868999999999997 0.24868999999999997 0.24868999999999997 1.0000\n Li Li3 1.0 0.25131 0.75131 0.7486899999999996 1.0000\n Li Li4 1.0 0.49868999999999997 0.9986899999999999 0.50131 1.0000\n Li Li5 1.0 0.50131 0.49868999999999997 0.9986899999999999 1.0000\n Li Li6 1.0 0.7486899999999996 0.25131 0.75131 1.0000\n Li Li7 1.0 0.75131 0.7486899999999996 0.25131 1.0000\n Li Li8 1.0 0.9986899999999999 0.50131 0.49868999999999997 1.0000\n Fe Fe1 1.0 0.124365 0.12563499999999997 0.625 1.0000\n Fe Fe2 1.0 0.125 0.375635 0.8743649999999996 1.0000\n Fe Fe3 1.0 0.12563499999999997 0.625 0.124365 1.0000\n Fe Fe4 1.0 0.374365 0.375 0.624365 1.0000\n Fe Fe5 1.0 0.375 0.624365 0.374365 1.0000\n Fe Fe6 1.0 0.375635 0.8743649999999996 0.125 1.0000\n Fe Fe7 1.0 0.624365 0.374365 0.375 1.0000\n Fe Fe8 1.0 0.625 0.124365 0.12563499999999997 1.0000\n Fe Fe9 1.0 0.625635 0.875 0.875635 1.0000\n Fe Fe10 1.0 0.8743649999999996 0.125 0.375635 1.0000\n Fe Fe11 1.0 0.875 0.875635 0.625635 1.0000\n Fe Fe12 1.0 0.875635 0.625635 0.875 1.0000\n Co Co1 1.0 0.125 0.875 0.375 1.0000\n Co Co2 1.0 0.375 0.125 0.875 1.0000\n Co Co3 1.0 0.625 0.625 0.625 1.0000\n Co Co4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.108026 0.10892399999999997 0.389383 1.0000\n O O2 1.0 0.11061699999999995 0.8919739999999997 0.6089239999999998 1.0000\n O O3 1.0 0.111378 0.611378 0.888622 1.0000\n O O4 1.0 0.141076 0.141974 0.8606169999999996 1.0000\n O O5 1.0 0.10892399999999997 0.389383 0.108026 1.0000\n O O6 1.0 0.138622 0.361378 0.6386219999999997 1.0000\n O O7 1.0 0.13938299999999992 0.641076 0.358026 1.0000\n O O8 1.0 0.141974 0.8606169999999996 0.141076 1.0000\n O O9 1.0 0.358026 0.13938299999999992 0.641076 1.0000\n O O10 1.0 0.360617 0.358924 0.858026 1.0000\n O O11 1.0 0.361378 0.6386219999999997 0.138622 1.0000\n O O12 1.0 0.3910759999999998 0.610617 0.608026 1.0000\n O O13 1.0 0.358924 0.858026 0.360617 1.0000\n O O14 1.0 0.388622 0.388622 0.388622 1.0000\n O O15 1.0 0.389383 0.108026 0.10892399999999997 1.0000\n O O16 1.0 0.391974 0.891076 0.889383 1.0000\n O O17 1.0 0.608026 0.3910759999999998 0.610617 1.0000\n O O18 1.0 0.610617 0.608026 0.3910759999999998 1.0000\n O O19 1.0 0.611378 0.888622 0.111378 1.0000\n O O20 1.0 0.641076 0.358026 0.13938299999999992 1.0000\n O O21 1.0 0.6089239999999998 0.11061699999999995 0.8919739999999997 1.0000\n O O22 1.0 0.6386219999999997 0.138622 0.361378 1.0000\n O O23 1.0 0.639383 0.858924 0.641974 1.0000\n O O24 1.0 0.641974 0.639383 0.858924 1.0000\n O O25 1.0 0.858026 0.360617 0.358924 1.0000\n O O26 1.0 0.8606169999999996 0.141076 0.141974 1.0000\n O O27 1.0 0.861378 0.861378 0.861378 1.0000\n O O28 1.0 0.891076 0.889383 0.391974 1.0000\n O O29 1.0 0.858924 0.641974 0.639383 1.0000\n O O30 1.0 0.888622 0.111378 0.611378 1.0000\n O O31 1.0 0.889383 0.391974 0.891076 1.0000\n O O32 1.0 0.8919739999999997 0.6089239999999998 0.11061699999999995 1.0000\n Dy Dy1 1.0 0.7012013500000001 0.640090343 0.7989893069999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac4c63b8-9476-4048-b764-f82bea7e25d1", "mp_id": "mp-1212427", "action_prompt": "Insert a Ce atom in the line between atoms at indices 3 and 4, and the inserted atom must be 1.01 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Co2\n_chemical_formula_sum \"Ho8 Co2\"\n_cell_length_a 7.44397896\n_cell_length_b 7.44397896\n_cell_length_c 7.44397896\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.385063 0.3850630000000001 0.385063 1.0000\n Ho Ho2 1.0 0.3850630000000001 0.3850629999999999 0.8448120000000001 1.0000\n Ho Ho3 1.0 0.385063 0.844812 0.385063 1.0000\n Ho Ho4 1.0 0.864937 0.864937 0.4051880000000001 1.0000\n Ho Ho5 1.0 0.864937 0.864937 0.864937 1.0000\n Ho Ho6 1.0 0.844812 0.3850630000000001 0.385063 1.0000\n Ho Ho7 1.0 0.864937 0.405188 0.864937 1.0000\n Ho Ho8 1.0 0.4051880000000001 0.864937 0.864937 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.24999999999999983 0.25 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Co2Ce\n_chemical_formula_sum \"Ho8 Co2 Ce1\"\n_cell_length_a 7.44397896\n_cell_length_b 7.44397896\n_cell_length_c 7.44397896\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.385063 0.3850630000000001 0.385063 1.0000\n Ho Ho2 1.0 0.3850630000000001 0.3850629999999999 0.8448120000000001 1.0000\n Ho Ho3 1.0 0.385063 0.844812 0.385063 1.0000\n Ho Ho4 1.0 0.864937 0.864937 0.4051880000000001 1.0000\n Ho Ho5 1.0 0.864937 0.864937 0.864937 1.0000\n Ho Ho6 1.0 0.844812 0.3850630000000001 0.385063 1.0000\n Ho Ho7 1.0 0.864937 0.405188 0.864937 1.0000\n Ho Ho8 1.0 0.4051880000000001 0.864937 0.864937 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.24999999999999983 0.25 0.25 1.0000\n Ce Ce1 1.0 0.864937 0.864937 0.5403542060000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d3fc51e-c79b-4e96-a56a-92eb529d13ae", "mp_id": "mp-1853", "action_prompt": "Insert a Th atom in the line between atoms at indices 3 and 15, and the inserted atom must be 2.56 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6P28\n_chemical_formula_sum \"Sr6 P28\"\n_cell_length_a 6.36835152\n_cell_length_b 9.92603614\n_cell_length_c 12.8016994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.80179759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.69318543 0.11271636999999998 0.8430516000000001 1.0000\n Sr Sr4 1.0 0.80681457 0.38728363 0.3430516 1.0000\n Sr Sr5 1.0 0.30681457000000006 0.88728363 0.15694840000000002 1.0000\n Sr Sr6 1.0 0.19318543 0.6127163699999999 0.6569484 1.0000\n P P1 1.0 0.33693422 0.04919572 0.67676018 1.0000\n P P2 1.0 0.16306578000000002 0.4508042799999999 0.17676018000000004 1.0000\n P P3 1.0 0.66306578 0.95080428 0.32323982 1.0000\n P P4 1.0 0.83693422 0.54919572 0.8232398200000001 1.0000\n P P5 1.0 0.5757028300000001 0.1411863 0.58297962 1.0000\n P P6 1.0 0.92429717 0.35881369999999996 0.08297962000000003 1.0000\n P P7 1.0 0.42429717 0.8588136999999999 0.4170203800000001 1.0000\n P P8 1.0 0.07570283000000004 0.6411862999999999 0.91702038 1.0000\n P P9 1.0 0.14686739 0.22868615 0.70863852 1.0000\n P P10 1.0 0.35313261 0.27131385 0.20863852 1.0000\n P P11 1.0 0.8531326100000001 0.7713138499999999 0.29136148 1.0000\n P P12 1.0 0.64686739 0.72868615 0.7913614800000002 1.0000\n P P13 1.0 0.1036533 0.3184179 0.5528201500000001 1.0000\n P P14 1.0 0.39634670000000005 0.18158209999999994 0.05282015 1.0000\n P P15 1.0 0.8963467000000002 0.6815820999999999 0.44717985000000005 1.0000\n P P16 1.0 0.6036533 0.8184179 0.94717985 1.0000\n P P17 1.0 0.38829359000000013 0.36132252 0.7732685300000001 1.0000\n P P18 1.0 0.11170641000000003 0.13867748 0.27326853 1.0000\n P P19 1.0 0.61170641 0.63867748 0.22673147000000005 1.0000\n P P20 1.0 0.88829359 0.86132252 0.72673147 1.0000\n P P21 1.0 0.07318834 0.18457282 0.00316668 1.0000\n P P22 1.0 0.42681166 0.3154271799999999 0.50316668 1.0000\n P P23 1.0 0.92681166 0.81542718 0.9968333200000001 1.0000\n P P24 1.0 0.57318834 0.68457282 0.49683332 1.0000\n P P25 1.0 0.61424548 0.3532056499999999 0.64791438 1.0000\n P P26 1.0 0.8857545200000002 0.14679435 0.14791438 1.0000\n P P27 1.0 0.38575452000000005 0.64679435 0.3520856200000001 1.0000\n P P28 1.0 0.11424548 0.85320565 0.8520856200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6P28Th\n_chemical_formula_sum \"Sr6 P28 Th1\"\n_cell_length_a 6.36835152\n_cell_length_b 9.92603614\n_cell_length_c 12.8016994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.80179759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.69318543 0.11271636999999998 0.8430516000000001 1.0000\n Sr Sr4 1.0 0.80681457 0.38728363 0.3430516 1.0000\n Sr Sr5 1.0 0.30681457000000006 0.88728363 0.15694840000000002 1.0000\n Sr Sr6 1.0 0.19318543 0.6127163699999999 0.6569484 1.0000\n P P1 1.0 0.33693422 0.04919572 0.67676018 1.0000\n P P2 1.0 0.16306578000000002 0.4508042799999999 0.17676018000000004 1.0000\n P P3 1.0 0.66306578 0.95080428 0.32323982 1.0000\n P P4 1.0 0.83693422 0.54919572 0.8232398200000001 1.0000\n P P5 1.0 0.5757028300000001 0.1411863 0.58297962 1.0000\n P P6 1.0 0.92429717 0.35881369999999996 0.08297962000000003 1.0000\n P P7 1.0 0.42429717 0.8588136999999999 0.4170203800000001 1.0000\n P P8 1.0 0.07570283000000004 0.6411862999999999 0.91702038 1.0000\n P P9 1.0 0.14686739 0.22868615 0.70863852 1.0000\n P P10 1.0 0.35313261 0.27131385 0.20863852 1.0000\n P P11 1.0 0.8531326100000001 0.7713138499999999 0.29136148 1.0000\n P P12 1.0 0.64686739 0.72868615 0.7913614800000002 1.0000\n P P13 1.0 0.1036533 0.3184179 0.5528201500000001 1.0000\n P P14 1.0 0.39634670000000005 0.18158209999999994 0.05282015 1.0000\n P P15 1.0 0.8963467000000002 0.6815820999999999 0.44717985000000005 1.0000\n P P16 1.0 0.6036533 0.8184179 0.94717985 1.0000\n P P17 1.0 0.38829359000000013 0.36132252 0.7732685300000001 1.0000\n P P18 1.0 0.11170641000000003 0.13867748 0.27326853 1.0000\n P P19 1.0 0.61170641 0.63867748 0.22673147000000005 1.0000\n P P20 1.0 0.88829359 0.86132252 0.72673147 1.0000\n P P21 1.0 0.07318834 0.18457282 0.00316668 1.0000\n P P22 1.0 0.42681166 0.3154271799999999 0.50316668 1.0000\n P P23 1.0 0.92681166 0.81542718 0.9968333200000001 1.0000\n P P24 1.0 0.57318834 0.68457282 0.49683332 1.0000\n P P25 1.0 0.61424548 0.3532056499999999 0.64791438 1.0000\n P P26 1.0 0.8857545200000002 0.14679435 0.14791438 1.0000\n P P27 1.0 0.38575452000000005 0.64679435 0.3520856200000001 1.0000\n P P28 1.0 0.11424548 0.85320565 0.8520856200000002 1.0000\n Th Th1 1.0 0.48061724076000006 0.30390135818 0.24640859548 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbf2ccd1-3318-47a0-8de0-4a0d26955d1f", "mp_id": "mp-1047", "action_prompt": "Insert a Rb atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.31 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6N4\n_chemical_formula_sum \"Ca6 N4\"\n_cell_length_a 6.57503857\n_cell_length_b 6.57503757\n_cell_length_c 6.575037730000001\n_cell_angle_alpha 56.04671973000001\n_cell_angle_beta 56.04673021\n_cell_angle_gamma 56.046734570000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.45067741 0.04932259 1.0000\n Ca Ca2 1.0 0.049322590000000124 0.75 0.45067741 1.0000\n Ca Ca3 1.0 0.45067741 0.04932259000000005 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.9506774099999998 0.25 0.54932259 1.0000\n Ca Ca5 1.0 0.25000000000000006 0.54932259 0.95067741 1.0000\n Ca Ca6 1.0 0.5493225899999998 0.95067741 0.25 1.0000\n N N1 1.0 0.8536556499999998 0.8536556500000001 0.85365565 1.0000\n N N2 1.0 0.6463443500000001 0.6463443500000001 0.64634435 1.0000\n N N3 1.0 0.14634534999999996 0.14634535 0.14634534999999999 1.0000\n N N4 1.0 0.35365564999999993 0.35365565 0.35365564999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6N4Rb\n_chemical_formula_sum \"Ca6 N4 Rb1\"\n_cell_length_a 6.57503857\n_cell_length_b 6.57503757\n_cell_length_c 6.575037730000001\n_cell_angle_alpha 56.04671973000001\n_cell_angle_beta 56.04673021\n_cell_angle_gamma 56.046734570000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.45067741 0.04932259 1.0000\n Ca Ca2 1.0 0.049322590000000124 0.75 0.45067741 1.0000\n Ca Ca3 1.0 0.45067741 0.04932259000000005 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.9506774099999998 0.25 0.54932259 1.0000\n Ca Ca5 1.0 0.25000000000000006 0.54932259 0.95067741 1.0000\n Ca Ca6 1.0 0.5493225899999998 0.95067741 0.25 1.0000\n N N1 1.0 0.8536556499999998 0.8536556500000001 0.85365565 1.0000\n N N2 1.0 0.6463443500000001 0.6463443500000001 0.64634435 1.0000\n N N3 1.0 0.14634534999999996 0.14634535 0.14634534999999999 1.0000\n N N4 1.0 0.35365564999999993 0.35365565 0.35365564999999993 1.0000\n Rb Rb1 1.0 0.21427110852 0.5351813622999999 0.39809161607999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f1f074f-bc1e-40c5-9775-01713395cc69", "mp_id": "mp-1224058", "action_prompt": "Insert a Mo atom in the line between atoms at indices 10 and 15, and the inserted atom must be 2.28 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6S2O2F10\n_chemical_formula_sum \"Ho6 S2 O2 F10\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6S2O2F10Mo\n_chemical_formula_sum \"Ho6 S2 O2 F10 Mo1\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n Mo Mo1 1.0 0.14749999999999994 0.19047771 0.33474624999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f810541-3a6c-470a-b3c5-3dfb0f9755e7", "mp_id": "mp-2901360", "action_prompt": "Insert a Sr atom in the line between atoms at indices 7 and 5, and the inserted atom must be 2.24 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2I4O8\n_chemical_formula_sum \"Ca2 I4 O8\"\n_cell_length_a 9.42743655\n_cell_length_b 3.75674854\n_cell_length_c 7.122865850000001\n_cell_angle_alpha 79.45788314\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.8711493200000001 0.7328517599999996 0.62103662 1.0000\n I I2 1.0 0.37114932 0.26714824000000004 0.87896338 1.0000\n I I3 1.0 0.12885068 0.2671482399999999 0.37896338 1.0000\n I I4 1.0 0.62885068 0.7328517599999996 0.12103662 1.0000\n O O1 1.0 0.36126103 0.46670871999999997 0.60916512 1.0000\n O O2 1.0 0.8612610299999999 0.5332912799999999 0.89083488 1.0000\n O O3 1.0 0.63873897 0.5332912799999999 0.39083487999999994 1.0000\n O O4 1.0 0.13873897 0.46670871999999985 0.10916512 1.0000\n O O5 1.0 0.04648698 0.95995325 0.6763630799999998 1.0000\n O O6 1.0 0.54648698 0.04004675000000001 0.82363692 1.0000\n O O7 1.0 0.95351302 0.04004674999999999 0.32363692 1.0000\n O O8 1.0 0.45351302000000004 0.9599532499999996 0.17636307999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2I4O8Sr\n_chemical_formula_sum \"Ca2 I4 O8 Sr1\"\n_cell_length_a 9.42743655\n_cell_length_b 3.75674854\n_cell_length_c 7.122865850000001\n_cell_angle_alpha 79.45788314\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.8711493200000001 0.7328517599999996 0.62103662 1.0000\n I I2 1.0 0.37114932 0.26714824000000004 0.87896338 1.0000\n I I3 1.0 0.12885068 0.2671482399999999 0.37896338 1.0000\n I I4 1.0 0.62885068 0.7328517599999996 0.12103662 1.0000\n O O1 1.0 0.36126103 0.46670871999999997 0.60916512 1.0000\n O O2 1.0 0.8612610299999999 0.5332912799999999 0.89083488 1.0000\n O O3 1.0 0.63873897 0.5332912799999999 0.39083487999999994 1.0000\n O O4 1.0 0.13873897 0.46670871999999985 0.10916512 1.0000\n O O5 1.0 0.04648698 0.95995325 0.6763630799999998 1.0000\n O O6 1.0 0.54648698 0.04004675000000001 0.82363692 1.0000\n O O7 1.0 0.95351302 0.04004674999999999 0.32363692 1.0000\n O O8 1.0 0.45351302000000004 0.9599532499999996 0.17636307999999998 1.0000\n Sr Sr1 1.0 0.77178304525 0.6101220647999998 0.5944625499 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "043ab5af-550b-43f9-9b6a-6f3106501115", "mp_id": "mp-1201219", "action_prompt": "Insert a Bh atom in the line between atoms at indices 8 and 12, and the inserted atom must be 0.81 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2H20Se2N2O18\n_chemical_formula_sum \"V2 H20 Se2 N2 O18\"\n_cell_length_a 10.192343\n_cell_length_b 6.453246\n_cell_length_c 6.96197425\n_cell_angle_alpha 71.20626341\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.9996539999999999 0.6150789999999997 0.603055 1.0000\n V V2 1.0 0.499654 0.3849209999999999 0.39694499999999994 1.0000\n H H1 1.0 0.21129199999999998 0.769894 0.310285 1.0000\n H H2 1.0 0.711292 0.23010599999999998 0.689715 1.0000\n H H3 1.0 0.8493139999999999 0.122198 0.07998 1.0000\n H H4 1.0 0.349314 0.8778019999999999 0.92002 1.0000\n H H5 1.0 0.863095 0.972146 0.304267 1.0000\n H H6 1.0 0.36309499999999995 0.02785399999999992 0.695733 1.0000\n H H7 1.0 0.264733 0.680413 0.734727 1.0000\n H H8 1.0 0.764733 0.31958699999999984 0.265273 1.0000\n H H9 1.0 0.08263299999999998 0.7961289999999999 0.18409999999999996 1.0000\n H H10 1.0 0.582633 0.20387099999999994 0.8159 1.0000\n H H11 1.0 0.766584 0.534565 0.334913 1.0000\n H H12 1.0 0.266584 0.465435 0.6650869999999999 1.0000\n H H13 1.0 0.216321 0.18842500000000004 0.2165 1.0000\n H H14 1.0 0.716321 0.811575 0.7835 1.0000\n H H15 1.0 0.051143999999999995 0.23343199999999997 0.197325 1.0000\n H H16 1.0 0.551144 0.766568 0.802675 1.0000\n H H17 1.0 0.155435 0.39415299999999986 0.023418 1.0000\n H H18 1.0 0.655435 0.605847 0.9765819999999998 1.0000\n H H19 1.0 0.150635 0.4093009999999998 0.262363 1.0000\n H H20 1.0 0.650635 0.5906989999999999 0.737637 1.0000\n Se Se1 1.0 4.3e-05 0.06790600000000002 0.730375 1.0000\n Se Se2 1.0 0.500043 0.9320939999999998 0.269625 1.0000\n N N1 1.0 0.14349 0.306245 0.175716 1.0000\n N N2 1.0 0.64349 0.6937550000000001 0.8242839999999999 1.0000\n O O1 1.0 0.441359 0.46463799999999983 0.16424 1.0000\n O O2 1.0 0.941359 0.5353620000000001 0.8357599999999998 1.0000\n O O3 1.0 0.367484 0.3177529999999999 0.550601 1.0000\n O O4 1.0 0.867484 0.6822469999999998 0.449399 1.0000\n O O5 1.0 0.71008 0.4450069999999998 0.27474699999999996 1.0000\n O O6 1.0 0.21007999999999996 0.5549929999999997 0.725253 1.0000\n O O7 1.0 0.623452 0.297304 0.6880729999999998 1.0000\n O O8 1.0 0.123452 0.7026959999999997 0.3119269999999999 1.0000\n O O9 1.0 0.051326 0.9206579999999996 0.580793 1.0000\n O O10 1.0 0.551326 0.079342 0.419207 1.0000\n O O11 1.0 0.035912 0.323224 0.572216 1.0000\n O O12 1.0 0.535912 0.6767759999999997 0.427784 1.0000\n O O13 1.0 0.08738 0.007441999999999995 0.939629 1.0000\n O O14 1.0 0.58738 0.9925579999999997 0.060371 1.0000\n O O15 1.0 0.339272 0.9553839999999998 0.22768699999999992 1.0000\n O O16 1.0 0.839272 0.044616000000000086 0.7723129999999998 1.0000\n O O17 1.0 0.8693609999999999 0.127422 0.21571199999999993 1.0000\n O O18 1.0 0.369361 0.872578 0.784288 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2H20Se2N2O18Bh\n_chemical_formula_sum \"V2 H20 Se2 N2 O18 Bh1\"\n_cell_length_a 10.192343\n_cell_length_b 6.453246\n_cell_length_c 6.96197425\n_cell_angle_alpha 71.20626341\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.9996539999999999 0.6150789999999997 0.603055 1.0000\n V V2 1.0 0.499654 0.3849209999999999 0.39694499999999994 1.0000\n H H1 1.0 0.21129199999999998 0.769894 0.310285 1.0000\n H H2 1.0 0.711292 0.23010599999999998 0.689715 1.0000\n H H3 1.0 0.8493139999999999 0.122198 0.07998 1.0000\n H H4 1.0 0.349314 0.8778019999999999 0.92002 1.0000\n H H5 1.0 0.863095 0.972146 0.304267 1.0000\n H H6 1.0 0.36309499999999995 0.02785399999999992 0.695733 1.0000\n H H7 1.0 0.264733 0.680413 0.734727 1.0000\n H H8 1.0 0.764733 0.31958699999999984 0.265273 1.0000\n H H9 1.0 0.08263299999999998 0.7961289999999999 0.18409999999999996 1.0000\n H H10 1.0 0.582633 0.20387099999999994 0.8159 1.0000\n H H11 1.0 0.766584 0.534565 0.334913 1.0000\n H H12 1.0 0.266584 0.465435 0.6650869999999999 1.0000\n H H13 1.0 0.216321 0.18842500000000004 0.2165 1.0000\n H H14 1.0 0.716321 0.811575 0.7835 1.0000\n H H15 1.0 0.051143999999999995 0.23343199999999997 0.197325 1.0000\n H H16 1.0 0.551144 0.766568 0.802675 1.0000\n H H17 1.0 0.155435 0.39415299999999986 0.023418 1.0000\n H H18 1.0 0.655435 0.605847 0.9765819999999998 1.0000\n H H19 1.0 0.150635 0.4093009999999998 0.262363 1.0000\n H H20 1.0 0.650635 0.5906989999999999 0.737637 1.0000\n Se Se1 1.0 4.3e-05 0.06790600000000002 0.730375 1.0000\n Se Se2 1.0 0.500043 0.9320939999999998 0.269625 1.0000\n N N1 1.0 0.14349 0.306245 0.175716 1.0000\n N N2 1.0 0.64349 0.6937550000000001 0.8242839999999999 1.0000\n O O1 1.0 0.441359 0.46463799999999983 0.16424 1.0000\n O O2 1.0 0.941359 0.5353620000000001 0.8357599999999998 1.0000\n O O3 1.0 0.367484 0.3177529999999999 0.550601 1.0000\n O O4 1.0 0.867484 0.6822469999999998 0.449399 1.0000\n O O5 1.0 0.71008 0.4450069999999998 0.27474699999999996 1.0000\n O O6 1.0 0.21007999999999996 0.5549929999999997 0.725253 1.0000\n O O7 1.0 0.623452 0.297304 0.6880729999999998 1.0000\n O O8 1.0 0.123452 0.7026959999999997 0.3119269999999999 1.0000\n O O9 1.0 0.051326 0.9206579999999996 0.580793 1.0000\n O O10 1.0 0.551326 0.079342 0.419207 1.0000\n O O11 1.0 0.035912 0.323224 0.572216 1.0000\n O O12 1.0 0.535912 0.6767759999999997 0.427784 1.0000\n O O13 1.0 0.08738 0.007441999999999995 0.939629 1.0000\n O O14 1.0 0.58738 0.9925579999999997 0.060371 1.0000\n O O15 1.0 0.339272 0.9553839999999998 0.22768699999999992 1.0000\n O O16 1.0 0.839272 0.044616000000000086 0.7723129999999998 1.0000\n O O17 1.0 0.8693609999999999 0.127422 0.21571199999999993 1.0000\n O O18 1.0 0.369361 0.872578 0.784288 1.0000\n Bh Bh1 1.0 0.331981034 0.660869368 0.681151924 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72208b04-78bc-4f38-8b2a-a8e5c0394a58", "mp_id": "mp-2217908", "action_prompt": "Insert a Ho atom in the line between atoms at indices 2 and 0, and the inserted atom must be 2.23 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCd2Co2O6\n_chemical_formula_sum \"Mg1 Cd2 Co2 O6\"\n_cell_length_a 6.21992716\n_cell_length_b 6.22011824\n_cell_length_c 6.21995203\n_cell_angle_alpha 48.15589181999999\n_cell_angle_beta 48.1563082\n_cell_angle_gamma 48.15577986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Cd Cd1 1.0 0.3330260000000001 0.3330190000000001 0.333021 1.0000\n Cd Cd2 1.0 0.6669739999999996 0.6669810000000002 0.666979 1.0000\n Co Co1 1.0 0.161048 0.161043 0.16104500000000005 1.0000\n Co Co2 1.0 0.8389520000000001 0.838957 0.838955 1.0000\n O O1 1.0 0.08091300000000008 0.7799939999999997 0.44538000000000016 1.0000\n O O2 1.0 0.5546250000000001 0.919074 0.220021 1.0000\n O O3 1.0 0.2200230000000001 0.5546039999999999 0.919088 1.0000\n O O4 1.0 0.779977 0.445396 0.080912 1.0000\n O O5 1.0 0.445375 0.08092599999999982 0.7799790000000003 1.0000\n O O6 1.0 0.9190869999999992 0.22000699999999998 0.55462 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCd2Co2O6Ho\n_chemical_formula_sum \"Mg1 Cd2 Co2 O6 Ho1\"\n_cell_length_a 6.21992716\n_cell_length_b 6.22011824\n_cell_length_c 6.21995203\n_cell_angle_alpha 48.15589181999999\n_cell_angle_beta 48.1563082\n_cell_angle_gamma 48.15577986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Cd Cd1 1.0 0.3330260000000001 0.3330190000000001 0.333021 1.0000\n Cd Cd2 1.0 0.6669739999999996 0.6669810000000002 0.666979 1.0000\n Co Co1 1.0 0.161048 0.161043 0.16104500000000005 1.0000\n Co Co2 1.0 0.8389520000000001 0.838957 0.838955 1.0000\n O O1 1.0 0.08091300000000008 0.7799939999999997 0.44538000000000016 1.0000\n O O2 1.0 0.5546250000000001 0.919074 0.220021 1.0000\n O O3 1.0 0.2200230000000001 0.5546039999999999 0.919088 1.0000\n O O4 1.0 0.779977 0.445396 0.080912 1.0000\n O O5 1.0 0.445375 0.08092599999999982 0.7799790000000003 1.0000\n O O6 1.0 0.9190869999999992 0.22000699999999998 0.55462 1.0000\n Ho Ho1 1.0 0.531558086 0.5315594089999999 0.5315590309999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a07d90b-2c20-4ee0-8b7b-bb758e071f75", "mp_id": "mp-18010", "action_prompt": "Insert a B atom in the line between atoms at indices 7 and 20, and the inserted atom must be 3.17 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Pd6Se16\n_chemical_formula_sum \"Ta4 Pd6 Se16\"\n_cell_length_a 3.58290865\n_cell_length_b 11.12606605\n_cell_length_c 15.47467255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.5 0.6958529 0.37495653999999984 1.0000\n Ta Ta2 1.0 0.5 0.3041471 0.62504346 1.0000\n Ta Ta3 1.0 0.5 0.19585289999999994 0.12504346 1.0000\n Ta Ta4 1.0 0.5 0.8041471 0.87495654 1.0000\n Pd Pd1 1.0 0.0 0.8522620399999999 0.27509664999999994 1.0000\n Pd Pd2 1.0 0.0 0.14773796 0.72490335 1.0000\n Pd Pd3 1.0 0.0 0.35226203999999994 0.22490335 1.0000\n Pd Pd4 1.0 0.0 0.64773796 0.77509665 1.0000\n Pd Pd5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd6 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.5 0.9256835899999998 0.37240696 1.0000\n Se Se2 1.0 0.5 0.07431641 0.62759304 1.0000\n Se Se3 1.0 0.5 0.42568358999999995 0.12759304 1.0000\n Se Se4 1.0 0.5 0.57431641 0.87240696 1.0000\n Se Se5 1.0 0.5 0.72607345 0.21134497 1.0000\n Se Se6 1.0 0.5 0.27392655 0.78865503 1.0000\n Se Se7 1.0 0.5 0.22607344999999998 0.28865502999999987 1.0000\n Se Se8 1.0 0.5 0.77392655 0.71134497 1.0000\n Se Se9 1.0 0.0 0.5275643 0.34331518 1.0000\n Se Se10 1.0 0.0 0.4724357 0.6566848199999998 1.0000\n Se Se11 1.0 0.0 0.77926828 0.99745411 1.0000\n Se Se12 1.0 0.0 0.22073171999999996 0.00254589 1.0000\n Se Se13 1.0 0.0 0.27926828 0.50254589 1.0000\n Se Se14 1.0 0.0 0.72073172 0.49745411 1.0000\n Se Se15 1.0 0.0 0.9724356999999999 0.84331518 1.0000\n Se Se16 1.0 0.0 0.027564299999999996 0.15668482 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Pd6Se16B\n_chemical_formula_sum \"Ta4 Pd6 Se16 B1\"\n_cell_length_a 3.58290865\n_cell_length_b 11.12606605\n_cell_length_c 15.47467255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.5 0.6958529 0.37495653999999984 1.0000\n Ta Ta2 1.0 0.5 0.3041471 0.62504346 1.0000\n Ta Ta3 1.0 0.5 0.19585289999999994 0.12504346 1.0000\n Ta Ta4 1.0 0.5 0.8041471 0.87495654 1.0000\n Pd Pd1 1.0 0.0 0.8522620399999999 0.27509664999999994 1.0000\n Pd Pd2 1.0 0.0 0.14773796 0.72490335 1.0000\n Pd Pd3 1.0 0.0 0.35226203999999994 0.22490335 1.0000\n Pd Pd4 1.0 0.0 0.64773796 0.77509665 1.0000\n Pd Pd5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd6 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.5 0.9256835899999998 0.37240696 1.0000\n Se Se2 1.0 0.5 0.07431641 0.62759304 1.0000\n Se Se3 1.0 0.5 0.42568358999999995 0.12759304 1.0000\n Se Se4 1.0 0.5 0.57431641 0.87240696 1.0000\n Se Se5 1.0 0.5 0.72607345 0.21134497 1.0000\n Se Se6 1.0 0.5 0.27392655 0.78865503 1.0000\n Se Se7 1.0 0.5 0.22607344999999998 0.28865502999999987 1.0000\n Se Se8 1.0 0.5 0.77392655 0.71134497 1.0000\n Se Se9 1.0 0.0 0.5275643 0.34331518 1.0000\n Se Se10 1.0 0.0 0.4724357 0.6566848199999998 1.0000\n Se Se11 1.0 0.0 0.77926828 0.99745411 1.0000\n Se Se12 1.0 0.0 0.22073171999999996 0.00254589 1.0000\n Se Se13 1.0 0.0 0.27926828 0.50254589 1.0000\n Se Se14 1.0 0.0 0.72073172 0.49745411 1.0000\n Se Se15 1.0 0.0 0.9724356999999999 0.84331518 1.0000\n Se Se16 1.0 0.0 0.027564299999999996 0.15668482 1.0000\n B B1 1.0 0.0 0.75927567136 0.9636557760800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f8c7d9f-4a05-4450-9a52-1f3f33344556", "mp_id": "mp-541520", "action_prompt": "Insert a Ts atom in the line between atoms at indices 0 and 9, and the inserted atom must be 8.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V6Se4O24\n_chemical_formula_sum \"K2 V6 Se4 O24\"\n_cell_length_a 7.15859961\n_cell_length_b 7.15859961\n_cell_length_c 11.932191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999635000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.949163 1.0000\n K K2 1.0 0.666667 0.333333 0.449163 1.0000\n V V1 1.0 0.793436 0.126514 0.784148 1.0000\n V V2 1.0 0.666922 0.7934359999999999 0.284148 1.0000\n V V3 1.0 0.126514 0.333078 0.284148 1.0000\n V V4 1.0 0.873486 0.666922 0.784148 1.0000\n V V5 1.0 0.333078 0.206564 0.784148 1.0000\n V V6 1.0 0.206564 0.873486 0.284148 1.0000\n Se Se1 1.0 0.333333 0.666667 0.505563 1.0000\n Se Se2 1.0 0.666667 0.333333 0.005563000000000001 1.0000\n Se Se3 1.0 0.0 0.0 0.066151 1.0000\n Se Se4 1.0 0.0 0.0 0.566151 1.0000\n O O1 1.0 0.800577 0.21344799999999997 0.9446860000000001 1.0000\n O O2 1.0 0.587129 0.8005769999999999 0.444686 1.0000\n O O3 1.0 0.213448 0.412871 0.444686 1.0000\n O O4 1.0 0.7865519999999999 0.5871289999999999 0.9446860000000001 1.0000\n O O5 1.0 0.412871 0.199423 0.9446860000000001 1.0000\n O O6 1.0 0.19942300000000002 0.7865519999999999 0.444686 1.0000\n O O7 1.0 0.87759 0.131917 0.6284490000000001 1.0000\n O O8 1.0 0.745672 0.87759 0.128449 1.0000\n O O9 1.0 0.131917 0.254328 0.128449 1.0000\n O O10 1.0 0.8680829999999996 0.7456719999999998 0.6284490000000001 1.0000\n O O11 1.0 0.254328 0.12240999999999999 0.6284490000000001 1.0000\n O O12 1.0 0.12240999999999995 0.8680829999999999 0.128449 1.0000\n O O13 1.0 0.747805 0.874454 0.815417 1.0000\n O O14 1.0 0.873351 0.747805 0.315417 1.0000\n O O15 1.0 0.874454 0.126649 0.315417 1.0000\n O O16 1.0 0.12554599999999996 0.873351 0.815417 1.0000\n O O17 1.0 0.126649 0.252195 0.815417 1.0000\n O O18 1.0 0.252195 0.125546 0.315417 1.0000\n O O19 1.0 0.54106 0.082621 0.7593590000000002 1.0000\n O O20 1.0 0.458439 0.54106 0.259359 1.0000\n O O21 1.0 0.08262100000000001 0.541561 0.259359 1.0000\n O O22 1.0 0.917379 0.458439 0.7593590000000002 1.0000\n O O23 1.0 0.541561 0.45893999999999996 0.7593590000000002 1.0000\n O O24 1.0 0.45893999999999996 0.9173789999999997 0.259359 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V6Se4O24Ts\n_chemical_formula_sum \"K2 V6 Se4 O24 Ts1\"\n_cell_length_a 7.15859961\n_cell_length_b 7.15859961\n_cell_length_c 11.932191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999635000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.949163 1.0000\n K K2 1.0 0.666667 0.333333 0.449163 1.0000\n V V1 1.0 0.793436 0.126514 0.784148 1.0000\n V V2 1.0 0.666922 0.7934359999999999 0.284148 1.0000\n V V3 1.0 0.126514 0.333078 0.284148 1.0000\n V V4 1.0 0.873486 0.666922 0.784148 1.0000\n V V5 1.0 0.333078 0.206564 0.784148 1.0000\n V V6 1.0 0.206564 0.873486 0.284148 1.0000\n Se Se1 1.0 0.333333 0.666667 0.505563 1.0000\n Se Se2 1.0 0.666667 0.333333 0.005563000000000001 1.0000\n Se Se3 1.0 0.0 0.0 0.066151 1.0000\n Se Se4 1.0 0.0 0.0 0.566151 1.0000\n O O1 1.0 0.800577 0.21344799999999997 0.9446860000000001 1.0000\n O O2 1.0 0.587129 0.8005769999999999 0.444686 1.0000\n O O3 1.0 0.213448 0.412871 0.444686 1.0000\n O O4 1.0 0.7865519999999999 0.5871289999999999 0.9446860000000001 1.0000\n O O5 1.0 0.412871 0.199423 0.9446860000000001 1.0000\n O O6 1.0 0.19942300000000002 0.7865519999999999 0.444686 1.0000\n O O7 1.0 0.87759 0.131917 0.6284490000000001 1.0000\n O O8 1.0 0.745672 0.87759 0.128449 1.0000\n O O9 1.0 0.131917 0.254328 0.128449 1.0000\n O O10 1.0 0.8680829999999996 0.7456719999999998 0.6284490000000001 1.0000\n O O11 1.0 0.254328 0.12240999999999999 0.6284490000000001 1.0000\n O O12 1.0 0.12240999999999995 0.8680829999999999 0.128449 1.0000\n O O13 1.0 0.747805 0.874454 0.815417 1.0000\n O O14 1.0 0.873351 0.747805 0.315417 1.0000\n O O15 1.0 0.874454 0.126649 0.315417 1.0000\n O O16 1.0 0.12554599999999996 0.873351 0.815417 1.0000\n O O17 1.0 0.126649 0.252195 0.815417 1.0000\n O O18 1.0 0.252195 0.125546 0.315417 1.0000\n O O19 1.0 0.54106 0.082621 0.7593590000000002 1.0000\n O O20 1.0 0.458439 0.54106 0.259359 1.0000\n O O21 1.0 0.08262100000000001 0.541561 0.259359 1.0000\n O O22 1.0 0.917379 0.458439 0.7593590000000002 1.0000\n O O23 1.0 0.541561 0.45893999999999996 0.7593590000000002 1.0000\n O O24 1.0 0.45893999999999996 0.9173789999999997 0.259359 1.0000\n Ts Ts1 1.0 0.571333476 0.428666524 0.2754326 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4b7fd4b-0b46-422f-a17b-732683a4388e", "mp_id": "mp-3536", "action_prompt": "Insert a Rn atom in the line between atoms at indices 2 and 9, and the inserted atom must be 0.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Al4O8\n_chemical_formula_sum \"Mg2 Al4 O8\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Al4O8Rn\n_chemical_formula_sum \"Mg2 Al4 O8 Rn1\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n Rn Rn1 1.0 0.60358415392 0.38280544736 0.13080544735999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0475aae1-0b1a-40e0-9779-81d2cf9be9d2", "mp_id": "mp-1518357", "action_prompt": "Insert a Rh atom in the line between atoms at indices 1 and 4, and the inserted atom must be 1.74 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2HfNbO6\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2HfNbO6Rh\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6 Rh1\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n Rh Rh1 1.0 0.7498180516800005 0.57618194832 0.5761819483199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "300d89da-4666-4ce4-b14a-e3caea670ec7", "mp_id": "mp-1226598", "action_prompt": "Insert a Yb atom in the line between atoms at indices 2 and 4, and the inserted atom must be 5.67 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CeTh3O8\n_chemical_formula_sum \"Ce1 Th3 O8\"\n_cell_length_a 13.02289748\n_cell_length_b 13.02289748\n_cell_length_c 13.02289643\n_cell_angle_alpha 17.38526101000004\n_cell_angle_beta 17.38526101\n_cell_angle_gamma 17.385260550000027\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Th Th1 1.0 0.2512677999999999 0.25126780000000015 0.2512678 1.0000\n Th Th2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Th Th3 1.0 0.7487321999999997 0.7487322000000006 0.7487321999999998 1.0000\n O O1 1.0 0.81214869 0.8121486900000001 0.8121486899999999 1.0000\n O O2 1.0 0.06091372999999998 0.06091373 0.06091373 1.0000\n O O3 1.0 0.31364217999999994 0.31364218000000016 0.3136421799999999 1.0000\n O O4 1.0 0.5633482199999996 0.5633482200000003 0.56334822 1.0000\n O O5 1.0 0.43665178 0.43665177999999993 0.43665177999999993 1.0000\n O O6 1.0 0.6863578199999991 0.6863578200000006 0.6863578199999999 1.0000\n O O7 1.0 0.9390862699999994 0.9390862700000006 0.93908627 1.0000\n O O8 1.0 0.18785130999999994 0.18785131 0.18785131 1.0000\n", "output": "data_image0\n_chemical_formula_structural CeTh3O8Yb\n_chemical_formula_sum \"Ce1 Th3 O8 Yb1\"\n_cell_length_a 13.02289748\n_cell_length_b 13.02289748\n_cell_length_c 13.02289643\n_cell_angle_alpha 17.38526101000004\n_cell_angle_beta 17.38526101\n_cell_angle_gamma 17.385260550000027\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Th Th1 1.0 0.2512677999999999 0.25126780000000015 0.2512678 1.0000\n Th Th2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Th Th3 1.0 0.7487321999999997 0.7487322000000006 0.7487321999999998 1.0000\n O O1 1.0 0.81214869 0.8121486900000001 0.8121486899999999 1.0000\n O O2 1.0 0.06091372999999998 0.06091373 0.06091373 1.0000\n O O3 1.0 0.31364217999999994 0.31364218000000016 0.3136421799999999 1.0000\n O O4 1.0 0.5633482199999996 0.5633482200000003 0.56334822 1.0000\n O O5 1.0 0.43665178 0.43665177999999993 0.43665177999999993 1.0000\n O O6 1.0 0.6863578199999991 0.6863578200000006 0.6863578199999999 1.0000\n O O7 1.0 0.9390862699999994 0.9390862700000006 0.93908627 1.0000\n O O8 1.0 0.18785130999999994 0.18785131 0.18785131 1.0000\n Yb Yb1 1.0 0.6473341816800001 0.6473341816800001 0.6473341816799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fc63c6a-a87a-4218-b59e-44867dc4d99d", "mp_id": "mp-1276118", "action_prompt": "Insert a In atom in the line between atoms at indices 21 and 17, and the inserted atom must be 3.33 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Y4Co4O16\n_chemical_formula_sum \"Sr4 Y4 Co4 O16\"\n_cell_length_a 6.82662412\n_cell_length_b 7.656220570000001\n_cell_length_c 8.49591655\n_cell_angle_alpha 116.01055158\n_cell_angle_beta 68.13609192\n_cell_angle_gamma 106.15056943\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.291971 0.412177 0.177078 1.0000\n Sr Sr2 1.0 0.29608399999999985 0.9107589999999997 0.173538 1.0000\n Sr Sr3 1.0 0.293045 0.156157 0.675237 1.0000\n Sr Sr4 1.0 0.297744 0.6673719999999996 0.677032 1.0000\n Y Y1 1.0 0.726072 0.565553 0.808338 1.0000\n Y Y2 1.0 0.7247899999999999 0.11360699999999989 0.8226749999999999 1.0000\n Y Y3 1.0 0.7078669999999998 0.3395179999999998 0.323661 1.0000\n Y Y4 1.0 0.7160879999999996 0.848815 0.327305 1.0000\n Co Co1 1.0 0.9675889999999998 0.9972159999999999 0.011549999999999994 1.0000\n Co Co2 1.0 0.9768389999999996 0.7455079999999997 0.501141 1.0000\n Co Co3 1.0 0.004531999999999903 0.5000949999999997 0.001373 1.0000\n Co Co4 1.0 0.01628000000000008 0.25299699999999997 0.4935479999999998 1.0000\n O O1 1.0 0.6747659999999998 0.4263609999999997 0.066641 1.0000\n O O2 1.0 0.662643 0.004080999999999998 0.155966 1.0000\n O O3 1.0 0.677192 0.23321399999999998 0.594978 1.0000\n O O4 1.0 0.6660489999999999 0.6634279999999997 0.512481 1.0000\n O O5 1.0 0.37746099999999994 0.5555439999999999 0.9079559999999998 1.0000\n O O6 1.0 0.38028599999999985 0.029626000000000045 0.890094 1.0000\n O O7 1.0 0.35417399999999993 0.2936089999999998 0.41499499999999984 1.0000\n O O8 1.0 0.36502599999999974 0.8084039999999997 0.420978 1.0000\n O O9 1.0 0.0011210000000000935 0.3771529999999997 0.7515139999999997 1.0000\n O O10 1.0 0.8842349999999998 0.8605799999999999 0.778225 1.0000\n O O11 1.0 0.007946999999999994 0.125078 0.257417 1.0000\n O O12 1.0 0.01125600000000001 0.624626 0.23608299999999993 1.0000\n O O13 1.0 0.9574819999999998 0.7477579999999997 0.005526 1.0000\n O O14 1.0 0.0011460000000000198 0.237333 0.995422 1.0000\n O O15 1.0 0.994693 0.5108779999999999 0.505885 1.0000\n O O16 1.0 0.965623 0.9925589999999994 0.513363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Y4Co4O16In\n_chemical_formula_sum \"Sr4 Y4 Co4 O16 In1\"\n_cell_length_a 6.82662412\n_cell_length_b 7.656220570000001\n_cell_length_c 8.49591655\n_cell_angle_alpha 116.01055158\n_cell_angle_beta 68.13609192\n_cell_angle_gamma 106.15056943\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.291971 0.412177 0.177078 1.0000\n Sr Sr2 1.0 0.29608399999999985 0.9107589999999997 0.173538 1.0000\n Sr Sr3 1.0 0.293045 0.156157 0.675237 1.0000\n Sr Sr4 1.0 0.297744 0.6673719999999996 0.677032 1.0000\n Y Y1 1.0 0.726072 0.565553 0.808338 1.0000\n Y Y2 1.0 0.7247899999999999 0.11360699999999989 0.8226749999999999 1.0000\n Y Y3 1.0 0.7078669999999998 0.3395179999999998 0.323661 1.0000\n Y Y4 1.0 0.7160879999999996 0.848815 0.327305 1.0000\n Co Co1 1.0 0.9675889999999998 0.9972159999999999 0.011549999999999994 1.0000\n Co Co2 1.0 0.9768389999999996 0.7455079999999997 0.501141 1.0000\n Co Co3 1.0 0.004531999999999903 0.5000949999999997 0.001373 1.0000\n Co Co4 1.0 0.01628000000000008 0.25299699999999997 0.4935479999999998 1.0000\n O O1 1.0 0.6747659999999998 0.4263609999999997 0.066641 1.0000\n O O2 1.0 0.662643 0.004080999999999998 0.155966 1.0000\n O O3 1.0 0.677192 0.23321399999999998 0.594978 1.0000\n O O4 1.0 0.6660489999999999 0.6634279999999997 0.512481 1.0000\n O O5 1.0 0.37746099999999994 0.5555439999999999 0.9079559999999998 1.0000\n O O6 1.0 0.38028599999999985 0.029626000000000045 0.890094 1.0000\n O O7 1.0 0.35417399999999993 0.2936089999999998 0.41499499999999984 1.0000\n O O8 1.0 0.36502599999999974 0.8084039999999997 0.420978 1.0000\n O O9 1.0 0.0011210000000000935 0.3771529999999997 0.7515139999999997 1.0000\n O O10 1.0 0.8842349999999998 0.8605799999999999 0.778225 1.0000\n O O11 1.0 0.007946999999999994 0.125078 0.257417 1.0000\n O O12 1.0 0.01125600000000001 0.624626 0.23608299999999993 1.0000\n O O13 1.0 0.9574819999999998 0.7477579999999997 0.005526 1.0000\n O O14 1.0 0.0011460000000000198 0.237333 0.995422 1.0000\n O O15 1.0 0.994693 0.5108779999999999 0.505885 1.0000\n O O16 1.0 0.965623 0.9925589999999994 0.513363 1.0000\n In In1 1.0 0.6312526019999998 0.44344109199999987 0.8343832379999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31a35c59-ff06-46d5-b9e1-4a09f61e9acb", "mp_id": "mp-568234", "action_prompt": "Insert a Kr atom in the line between atoms at indices 13 and 20, and the inserted atom must be 1.50 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ca2Sn12\n_chemical_formula_sum \"Na8 Ca2 Sn12\"\n_cell_length_a 10.1450155\n_cell_length_b 10.1450155\n_cell_length_c 7.232024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999674000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.540646 0.459354 0.75 1.0000\n Na Na2 1.0 0.540646 0.081292 0.75 1.0000\n Na Na3 1.0 0.45935400000000004 0.540646 0.24999999999999992 1.0000\n Na Na4 1.0 0.081292 0.540646 0.24999999999999992 1.0000\n Na Na5 1.0 0.6666670000000001 0.333333 0.24999999999999992 1.0000\n Na Na6 1.0 0.9187080000000001 0.459354 0.75 1.0000\n Na Na7 1.0 0.333333 0.666667 0.75 1.0000\n Na Na8 1.0 0.45935400000000004 0.918708 0.24999999999999992 1.0000\n Ca Ca1 1.0 0.0 0.0 0.75 1.0000\n Ca Ca2 1.0 0.0 0.0 0.24999999999999992 1.0000\n Sn Sn1 1.0 0.831178 0.168822 0.461209 1.0000\n Sn Sn2 1.0 0.831178 0.168822 0.038791 1.0000\n Sn Sn3 1.0 0.831178 0.662356 0.461209 1.0000\n Sn Sn4 1.0 0.662356 0.831178 0.9612089999999996 1.0000\n Sn Sn5 1.0 0.16882200000000014 0.831178 0.5387909999999999 1.0000\n Sn Sn6 1.0 0.168822 0.337644 0.5387909999999999 1.0000\n Sn Sn7 1.0 0.168822 0.337644 0.9612089999999996 1.0000\n Sn Sn8 1.0 0.831178 0.662356 0.038791 1.0000\n Sn Sn9 1.0 0.16882200000000014 0.831178 0.9612089999999996 1.0000\n Sn Sn10 1.0 0.337644 0.168822 0.038791 1.0000\n Sn Sn11 1.0 0.662356 0.831178 0.5387909999999999 1.0000\n Sn Sn12 1.0 0.337644 0.168822 0.461209 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ca2Sn12Kr\n_chemical_formula_sum \"Na8 Ca2 Sn12 Kr1\"\n_cell_length_a 10.1450155\n_cell_length_b 10.1450155\n_cell_length_c 7.232024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999674000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.540646 0.459354 0.75 1.0000\n Na Na2 1.0 0.540646 0.081292 0.75 1.0000\n Na Na3 1.0 0.45935400000000004 0.540646 0.24999999999999992 1.0000\n Na Na4 1.0 0.081292 0.540646 0.24999999999999992 1.0000\n Na Na5 1.0 0.6666670000000001 0.333333 0.24999999999999992 1.0000\n Na Na6 1.0 0.9187080000000001 0.459354 0.75 1.0000\n Na Na7 1.0 0.333333 0.666667 0.75 1.0000\n Na Na8 1.0 0.45935400000000004 0.918708 0.24999999999999992 1.0000\n Ca Ca1 1.0 0.0 0.0 0.75 1.0000\n Ca Ca2 1.0 0.0 0.0 0.24999999999999992 1.0000\n Sn Sn1 1.0 0.831178 0.168822 0.461209 1.0000\n Sn Sn2 1.0 0.831178 0.168822 0.038791 1.0000\n Sn Sn3 1.0 0.831178 0.662356 0.461209 1.0000\n Sn Sn4 1.0 0.662356 0.831178 0.9612089999999996 1.0000\n Sn Sn5 1.0 0.16882200000000014 0.831178 0.5387909999999999 1.0000\n Sn Sn6 1.0 0.168822 0.337644 0.5387909999999999 1.0000\n Sn Sn7 1.0 0.168822 0.337644 0.9612089999999996 1.0000\n Sn Sn8 1.0 0.831178 0.662356 0.038791 1.0000\n Sn Sn9 1.0 0.16882200000000014 0.831178 0.9612089999999996 1.0000\n Sn Sn10 1.0 0.337644 0.168822 0.038791 1.0000\n Sn Sn11 1.0 0.662356 0.831178 0.5387909999999999 1.0000\n Sn Sn12 1.0 0.337644 0.168822 0.461209 1.0000\n Kr Kr1 1.0 0.662356 0.831178 0.7542241799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c3761c4-2e59-47b2-8657-5d4a567bd3e0", "mp_id": "mp-1196042", "action_prompt": "Insert a Sm atom in the line between atoms at indices 2 and 50, and the inserted atom must be 7.65 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12Sm\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12 Sm1\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n Sm Sm1 1.0 0.802375635 0.52364495 0.6346301249999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc09e06a-f1be-41b9-b303-cb9cd2a41dba", "mp_id": "mp-1105286", "action_prompt": "Insert a Ga atom in the line between atoms at indices 5 and 1, and the inserted atom must be 3.36 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu9Pd6\n_chemical_formula_sum \"Eu9 Pd6\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu9Pd6Ga\n_chemical_formula_sum \"Eu9 Pd6 Ga1\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n Ga Ga1 1.0 0.6958583892800001 0.60697746708 0.7375880737099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43ece78c-1d0e-4d1b-a2e9-eb770b56bdcd", "mp_id": "mp-1028291", "action_prompt": "Insert a Th atom in the line between atoms at indices 8 and 5, and the inserted atom must be 0.81 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiSn\n_chemical_formula_sum \"Mg14 Ti1 Sn1\"\n_cell_length_a 6.35788669\n_cell_length_b 6.26407423\n_cell_length_c 10.26129398\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.51309288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16613033 0.33306467 0.625 1.0000\n Mg Mg2 1.0 0.16647846000000005 0.8332387300000001 0.625 1.0000\n Mg Mg3 1.0 0.66730539 0.33522543 0.125 1.0000\n Mg Mg4 1.0 0.6664020000000003 0.33285959 0.625 1.0000\n Mg Mg5 1.0 0.66730539 0.83207896 0.125 1.0000\n Mg Mg6 1.0 0.6664020000000003 0.8335414100000001 0.625 1.0000\n Mg Mg7 1.0 0.3323407600000001 0.16218536 0.37359384 1.0000\n Mg Mg8 1.0 0.3323407600000001 0.16218536 0.87640616 1.0000\n Mg Mg9 1.0 0.3323407600000001 0.6701564 0.37359384 1.0000\n Mg Mg10 1.0 0.3323407600000001 0.6701564 0.87640616 1.0000\n Mg Mg11 1.0 0.83201297 0.16600699 0.37578966 1.0000\n Mg Mg12 1.0 0.83201297 0.16600699 0.8742103399999999 1.0000\n Mg Mg13 1.0 0.83788662 0.66894381 0.37325392 1.0000\n Mg Mg14 1.0 0.83788662 0.66894381 0.8767460799999999 1.0000\n Ti Ti1 1.0 0.16492189 0.83246045 0.125 1.0000\n Sn Sn1 1.0 0.16589233000000006 0.33294566 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiSnTh\n_chemical_formula_sum \"Mg14 Ti1 Sn1 Th1\"\n_cell_length_a 6.35788669\n_cell_length_b 6.26407423\n_cell_length_c 10.26129398\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.51309288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16613033 0.33306467 0.625 1.0000\n Mg Mg2 1.0 0.16647846000000005 0.8332387300000001 0.625 1.0000\n Mg Mg3 1.0 0.66730539 0.33522543 0.125 1.0000\n Mg Mg4 1.0 0.6664020000000003 0.33285959 0.625 1.0000\n Mg Mg5 1.0 0.66730539 0.83207896 0.125 1.0000\n Mg Mg6 1.0 0.6664020000000003 0.8335414100000001 0.625 1.0000\n Mg Mg7 1.0 0.3323407600000001 0.16218536 0.37359384 1.0000\n Mg Mg8 1.0 0.3323407600000001 0.16218536 0.87640616 1.0000\n Mg Mg9 1.0 0.3323407600000001 0.6701564 0.37359384 1.0000\n Mg Mg10 1.0 0.3323407600000001 0.6701564 0.87640616 1.0000\n Mg Mg11 1.0 0.83201297 0.16600699 0.37578966 1.0000\n Mg Mg12 1.0 0.83201297 0.16600699 0.8742103399999999 1.0000\n Mg Mg13 1.0 0.83788662 0.66894381 0.37325392 1.0000\n Mg Mg14 1.0 0.83788662 0.66894381 0.8767460799999999 1.0000\n Ti Ti1 1.0 0.16492189 0.83246045 0.125 1.0000\n Sn Sn1 1.0 0.16589233000000006 0.33294566 0.125 1.0000\n Th Th1 1.0 0.4178604374400002 0.71198296256 0.43795381695999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c311addf-d3a4-4948-9386-be4d3553e8e9", "mp_id": "mp-557900", "action_prompt": "Insert a Mt atom in the line between atoms at indices 27 and 18, and the inserted atom must be 4.51 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36Mt\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36 Mt1\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n Mt Mt1 1.0 0.5365654750000001 0.7457948799999999 0.600728595 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0f5b271-9c9a-4351-abd6-3d048a458e4f", "mp_id": "mp-722910", "action_prompt": "Insert a Ce atom in the line between atoms at indices 31 and 12, and the inserted atom must be 2.78 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B12H10N2O4\n_chemical_formula_sum \"K4 B12 H10 N2 O4\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B12H10N2O4Ce\n_chemical_formula_sum \"K4 B12 H10 N2 O4 Ce1\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n Ce Ce1 1.0 0.7595748880000001 0.5411161199999999 0.334434472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6bb2b17-2f23-453b-bec6-90a9d2dca1eb", "mp_id": "mp-1079659", "action_prompt": "Insert a Fm atom in the line between atoms at indices 8 and 7, and the inserted atom must be 2.04 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2B4Mo4\n_chemical_formula_sum \"Ta2 B4 Mo4\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2B4Mo4Fm\n_chemical_formula_sum \"Ta2 B4 Mo4 Fm1\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n Fm Fm1 1.0 0.271023748 0.645173 0.49999999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36133d96-eba4-41d1-9b3c-7a442bc17c38", "mp_id": "mp-1246724", "action_prompt": "Insert a Be atom in the line between atoms at indices 0 and 19, and the inserted atom must be 3.69 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12W2N8\n_chemical_formula_sum \"K12 W2 N8\"\n_cell_length_a 8.235276\n_cell_length_b 8.235276\n_cell_length_c 6.767872\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.6789049999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.821095 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.321095 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.178905 1.0000\n K K5 1.0 0.203085 0.203085 0.4999999999999999 1.0000\n K K6 1.0 0.796915 0.796915 0.4999999999999999 1.0000\n K K7 1.0 0.703085 0.703085 0.0 1.0000\n K K8 1.0 0.296915 0.296915 0.0 1.0000\n K K9 1.0 0.796915 0.203085 0.4999999999999999 1.0000\n K K10 1.0 0.203085 0.796915 0.4999999999999999 1.0000\n K K11 1.0 0.296915 0.703085 0.0 1.0000\n K K12 1.0 0.703085 0.296915 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.303321 0.4999999999999999 0.346213 1.0000\n N N2 1.0 0.696679 0.4999999999999999 0.346213 1.0000\n N N3 1.0 0.8033210000000003 0.0 0.153787 1.0000\n N N4 1.0 0.196679 0.0 0.153787 1.0000\n N N5 1.0 0.4999999999999999 0.303321 0.6537869999999999 1.0000\n N N6 1.0 0.4999999999999999 0.696679 0.6537869999999999 1.0000\n N N7 1.0 0.0 0.8033210000000003 0.846213 1.0000\n N N8 1.0 0.0 0.196679 0.846213 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12W2N8Be\n_chemical_formula_sum \"K12 W2 N8 Be1\"\n_cell_length_a 8.235276\n_cell_length_b 8.235276\n_cell_length_c 6.767872\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.6789049999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.821095 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.321095 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.178905 1.0000\n K K5 1.0 0.203085 0.203085 0.4999999999999999 1.0000\n K K6 1.0 0.796915 0.796915 0.4999999999999999 1.0000\n K K7 1.0 0.703085 0.703085 0.0 1.0000\n K K8 1.0 0.296915 0.296915 0.0 1.0000\n K K9 1.0 0.796915 0.203085 0.4999999999999999 1.0000\n K K10 1.0 0.203085 0.796915 0.4999999999999999 1.0000\n K K11 1.0 0.296915 0.703085 0.0 1.0000\n K K12 1.0 0.703085 0.296915 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.303321 0.4999999999999999 0.346213 1.0000\n N N2 1.0 0.696679 0.4999999999999999 0.346213 1.0000\n N N3 1.0 0.8033210000000003 0.0 0.153787 1.0000\n N N4 1.0 0.196679 0.0 0.153787 1.0000\n N N5 1.0 0.4999999999999999 0.303321 0.6537869999999999 1.0000\n N N6 1.0 0.4999999999999999 0.696679 0.6537869999999999 1.0000\n N N7 1.0 0.0 0.8033210000000003 0.846213 1.0000\n N N8 1.0 0.0 0.196679 0.846213 1.0000\n Be Be1 1.0 0.4169999999999999 0.664030286 0.6579565879999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0fab2ba-9795-4417-b85b-6489ba0cf0a6", "mp_id": "mp-1522534", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 9, and the inserted atom must be 0.20 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural KSmV4O12\n_chemical_formula_sum \"K1 Sm1 V4 O12\"\n_cell_length_a 6.08342674\n_cell_length_b 6.083426740000001\n_cell_length_c 7.22975552\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.35195116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9756838400000002 0.024316159999999996 0.0 1.0000\n Sm Sm1 1.0 0.43174981 0.56825019 0.49999999999999994 1.0000\n V V1 1.0 0.4673131500000001 0.04486541 0.25265467 1.0000\n V V2 1.0 0.4673131500000001 0.04486541 0.74734533 1.0000\n V V3 1.0 0.9551345899999999 0.5326868499999999 0.74734533 1.0000\n V V4 1.0 0.9551345899999999 0.5326868499999999 0.25265467 1.0000\n O O1 1.0 0.31057986 0.22686941 0.28411666 1.0000\n O O2 1.0 0.77313059 0.6894201399999998 0.28411666 1.0000\n O O3 1.0 0.77313059 0.6894201399999998 0.71588334 1.0000\n O O4 1.0 0.31057986 0.22686941 0.71588334 1.0000\n O O5 1.0 0.26535484 0.7346451599999999 0.2667866 1.0000\n O O6 1.0 0.7627533200000002 0.23724668 0.23610281 1.0000\n O O7 1.0 0.7627533200000002 0.23724668 0.7638971899999999 1.0000\n O O8 1.0 0.26535484 0.7346451599999999 0.7332133999999999 1.0000\n O O9 1.0 0.46401488000000013 0.0017613599999999998 0.0 1.0000\n O O10 1.0 0.53820388 0.97942376 0.49999999999999994 1.0000\n O O11 1.0 0.99823864 0.53598512 0.0 1.0000\n O O12 1.0 0.020576240000000006 0.46179612 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural KSmV4O12Rn\n_chemical_formula_sum \"K1 Sm1 V4 O12 Rn1\"\n_cell_length_a 6.08342674\n_cell_length_b 6.083426740000001\n_cell_length_c 7.22975552\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.35195116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9756838400000002 0.024316159999999996 0.0 1.0000\n Sm Sm1 1.0 0.43174981 0.56825019 0.49999999999999994 1.0000\n V V1 1.0 0.4673131500000001 0.04486541 0.25265467 1.0000\n V V2 1.0 0.4673131500000001 0.04486541 0.74734533 1.0000\n V V3 1.0 0.9551345899999999 0.5326868499999999 0.74734533 1.0000\n V V4 1.0 0.9551345899999999 0.5326868499999999 0.25265467 1.0000\n O O1 1.0 0.31057986 0.22686941 0.28411666 1.0000\n O O2 1.0 0.77313059 0.6894201399999998 0.28411666 1.0000\n O O3 1.0 0.77313059 0.6894201399999998 0.71588334 1.0000\n O O4 1.0 0.31057986 0.22686941 0.71588334 1.0000\n O O5 1.0 0.26535484 0.7346451599999999 0.2667866 1.0000\n O O6 1.0 0.7627533200000002 0.23724668 0.23610281 1.0000\n O O7 1.0 0.7627533200000002 0.23724668 0.7638971899999999 1.0000\n O O8 1.0 0.26535484 0.7346451599999999 0.7332133999999999 1.0000\n O O9 1.0 0.46401488000000013 0.0017613599999999998 0.0 1.0000\n O O10 1.0 0.53820388 0.97942376 0.49999999999999994 1.0000\n O O11 1.0 0.99823864 0.53598512 0.0 1.0000\n O O12 1.0 0.020576240000000006 0.46179612 0.49999999999999994 1.0000\n Rn Rn1 1.0 0.4489753550700001 0.06615987799999999 0.7436642771699999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "591c1218-e17e-4d97-9bf9-03510a3104e4", "mp_id": "mp-1217053", "action_prompt": "Insert a Ar atom in the line between atoms at indices 5 and 8, and the inserted atom must be 3.41 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural UFe10Si2\n_chemical_formula_sum \"U1 Fe10 Si2\"\n_cell_length_a 4.730447\n_cell_length_b 6.3071932\n_cell_length_c 6.3071932\n_cell_angle_alpha 99.35466125000002\n_cell_angle_beta 112.02456319999999\n_cell_angle_gamma 67.9754368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.63966 0.36034 0.63966 1.0000\n Fe Fe2 1.0 0.36034000000000005 0.63966 0.36034 1.0000\n Fe Fe3 1.0 0.0 0.350806 0.350806 1.0000\n Fe Fe4 1.0 0.0 0.649194 0.649194 1.0000\n Fe Fe5 1.0 0.5 0.195202 0.19520200000000001 1.0000\n Fe Fe6 1.0 0.5 0.804798 0.804798 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe8 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe10 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.261869 0.238131 0.761869 1.0000\n Si Si2 1.0 0.7381310000000001 0.7618689999999999 0.238131 1.0000\n", "output": "data_image0\n_chemical_formula_structural UFe10Si2Ar\n_chemical_formula_sum \"U1 Fe10 Si2 Ar1\"\n_cell_length_a 4.730447\n_cell_length_b 6.3071932\n_cell_length_c 6.3071932\n_cell_angle_alpha 99.35466125000002\n_cell_angle_beta 112.02456319999999\n_cell_angle_gamma 67.9754368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.63966 0.36034 0.63966 1.0000\n Fe Fe2 1.0 0.36034000000000005 0.63966 0.36034 1.0000\n Fe Fe3 1.0 0.0 0.350806 0.350806 1.0000\n Fe Fe4 1.0 0.0 0.649194 0.649194 1.0000\n Fe Fe5 1.0 0.5 0.195202 0.19520200000000001 1.0000\n Fe Fe6 1.0 0.5 0.804798 0.804798 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe8 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe10 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.261869 0.238131 0.761869 1.0000\n Si Si2 1.0 0.7381310000000001 0.7618689999999999 0.238131 1.0000\n Ar Ar1 1.0 0.08900000000000009 0.034745956000000015 0.44574595599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6567b113-843b-4434-9db5-2251a4561838", "mp_id": "mp-771953", "action_prompt": "Insert a Kr atom in the line between atoms at indices 7 and 4, and the inserted atom must be 1.38 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16Kr\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16 Kr1\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n Kr Kr1 1.0 0.24004940800000002 0.48009925 0.33723904600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e0351ac-974e-45c5-bf2e-cb0f9538ff3e", "mp_id": "mp-765360", "action_prompt": "Insert a Mt atom in the line between atoms at indices 19 and 27, and the inserted atom must be 1.29 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiPt12O16\n_chemical_formula_sum \"Ni1 Pt12 O16\"\n_cell_length_a 8.02621634\n_cell_length_b 8.02621634\n_cell_length_c 8.02621634\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt1 1.0 0.3757599999999999 0.872952 0.127048 1.0000\n Pt Pt2 1.0 0.6242400000000001 0.12704800000000005 0.872952 1.0000\n Pt Pt3 1.0 0.6242400000000001 0.872952 0.37576 1.0000\n Pt Pt4 1.0 0.127048 0.872952 0.62424 1.0000\n Pt Pt5 1.0 0.6242399999999999 0.3757600000000001 0.127048 1.0000\n Pt Pt6 1.0 0.3757599999999997 0.12704800000000002 0.62424 1.0000\n Pt Pt7 1.0 0.8729519999999997 0.37576000000000015 0.62424 1.0000\n Pt Pt8 1.0 0.127048 0.62424 0.37576 1.0000\n Pt Pt9 1.0 0.12704799999999994 0.3757600000000001 0.872952 1.0000\n Pt Pt10 1.0 0.37576000000000004 0.62424 0.872952 1.0000\n Pt Pt11 1.0 0.8729519999999998 0.12704800000000002 0.37576 1.0000\n Pt Pt12 1.0 0.8729520000000001 0.62424 0.127048 1.0000\n O O1 1.0 0.659025 0.113658 0.11365800000000001 1.0000\n O O2 1.0 0.3719809999999996 0.8840580000000007 0.371981 1.0000\n O O3 1.0 0.11365800000000001 0.11365800000000004 0.659025 1.0000\n O O4 1.0 0.886342 0.8863419999999999 0.886342 1.0000\n O O5 1.0 0.628019 0.628019 0.115942 1.0000\n O O6 1.0 0.37198099999999995 0.3719810000000002 0.371981 1.0000\n O O7 1.0 0.6280190000000001 0.11594200000000003 0.6280189999999999 1.0000\n O O8 1.0 0.34097500000000014 0.8863419999999999 0.886342 1.0000\n O O9 1.0 0.371981 0.371981 0.884058 1.0000\n O O10 1.0 0.11594200000000013 0.628019 0.6280189999999999 1.0000\n O O11 1.0 0.6280190000000002 0.628019 0.6280189999999999 1.0000\n O O12 1.0 0.8863419999999995 0.3409750000000003 0.886342 1.0000\n O O13 1.0 0.11365799999999998 0.113658 0.11365800000000001 1.0000\n O O14 1.0 0.8863419999999995 0.8863420000000003 0.340975 1.0000\n O O15 1.0 0.8840579999999999 0.3719810000000002 0.371981 1.0000\n O O16 1.0 0.11365799999999995 0.6590250000000001 0.11365800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiPt12O16Mt\n_chemical_formula_sum \"Ni1 Pt12 O16 Mt1\"\n_cell_length_a 8.02621634\n_cell_length_b 8.02621634\n_cell_length_c 8.02621634\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt1 1.0 0.3757599999999999 0.872952 0.127048 1.0000\n Pt Pt2 1.0 0.6242400000000001 0.12704800000000005 0.872952 1.0000\n Pt Pt3 1.0 0.6242400000000001 0.872952 0.37576 1.0000\n Pt Pt4 1.0 0.127048 0.872952 0.62424 1.0000\n Pt Pt5 1.0 0.6242399999999999 0.3757600000000001 0.127048 1.0000\n Pt Pt6 1.0 0.3757599999999997 0.12704800000000002 0.62424 1.0000\n Pt Pt7 1.0 0.8729519999999997 0.37576000000000015 0.62424 1.0000\n Pt Pt8 1.0 0.127048 0.62424 0.37576 1.0000\n Pt Pt9 1.0 0.12704799999999994 0.3757600000000001 0.872952 1.0000\n Pt Pt10 1.0 0.37576000000000004 0.62424 0.872952 1.0000\n Pt Pt11 1.0 0.8729519999999998 0.12704800000000002 0.37576 1.0000\n Pt Pt12 1.0 0.8729520000000001 0.62424 0.127048 1.0000\n O O1 1.0 0.659025 0.113658 0.11365800000000001 1.0000\n O O2 1.0 0.3719809999999996 0.8840580000000007 0.371981 1.0000\n O O3 1.0 0.11365800000000001 0.11365800000000004 0.659025 1.0000\n O O4 1.0 0.886342 0.8863419999999999 0.886342 1.0000\n O O5 1.0 0.628019 0.628019 0.115942 1.0000\n O O6 1.0 0.37198099999999995 0.3719810000000002 0.371981 1.0000\n O O7 1.0 0.6280190000000001 0.11594200000000003 0.6280189999999999 1.0000\n O O8 1.0 0.34097500000000014 0.8863419999999999 0.886342 1.0000\n O O9 1.0 0.371981 0.371981 0.884058 1.0000\n O O10 1.0 0.11594200000000013 0.628019 0.6280189999999999 1.0000\n O O11 1.0 0.6280190000000002 0.628019 0.6280189999999999 1.0000\n O O12 1.0 0.8863419999999995 0.3409750000000003 0.886342 1.0000\n O O13 1.0 0.11365799999999998 0.113658 0.11365800000000001 1.0000\n O O14 1.0 0.8863419999999995 0.8863420000000003 0.340975 1.0000\n O O15 1.0 0.8840579999999999 0.3719810000000002 0.371981 1.0000\n O O16 1.0 0.11365799999999995 0.6590250000000001 0.11365800000000001 1.0000\n Mt Mt1 1.0 0.7419563549999999 0.22987935500000012 0.5140820899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aaf51b5d-29d0-44a6-9603-79ce4a71c8fd", "mp_id": "mp-1227224", "action_prompt": "Insert a U atom in the line between atoms at indices 38 and 5, and the inserted atom must be 3.90 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4La4Nb4Co4O24\n_chemical_formula_sum \"Ca4 La4 Nb4 Co4 O24\"\n_cell_length_a 5.75215555\n_cell_length_b 9.73227218\n_cell_length_c 9.701811169999997\n_cell_angle_alpha 70.08956945\n_cell_angle_beta 90.01605944999999\n_cell_angle_gamma 89.96075148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5548970000000001 0.882437 0.369595 1.0000\n Ca Ca2 1.0 0.551319 0.3815970000000001 0.868543 1.0000\n Ca Ca3 1.0 0.945911 0.8819449999999999 0.869682 1.0000\n Ca Ca4 1.0 0.94722 0.3825180000000001 0.368606 1.0000\n La La1 1.0 0.44834800000000014 0.11812699999999998 0.629287 1.0000\n La La2 1.0 0.452054 0.6191859999999999 0.129978 1.0000\n La La3 1.0 0.050801 0.118858 0.129266 1.0000\n La La4 1.0 0.049201 0.6185410000000001 0.62965 1.0000\n Nb Nb1 1.0 0.504825 0.249501 0.24934799999999996 1.0000\n Nb Nb2 1.0 0.50375 0.748891 0.749148 1.0000\n Nb Nb3 1.0 0.9945630000000002 0.24928399999999995 0.748933 1.0000\n Nb Nb4 1.0 0.996798 0.7492589999999999 0.249344 1.0000\n Co Co1 1.0 0.4998650000000001 0.49961999999999995 0.500166 1.0000\n Co Co2 1.0 8.100000000000006e-05 0.499531 0.000201 1.0000\n Co Co3 1.0 0.499204 0.9998229999999999 0.00044199999999999996 1.0000\n Co Co4 1.0 0.0006150000000000001 0.9995939999999999 0.500653 1.0000\n O O1 1.0 0.308462 0.08018799999999998 0.373577 1.0000\n O O2 1.0 0.306856 0.5799310000000001 0.871823 1.0000\n O O3 1.0 0.19225200000000006 0.07993399999999999 0.872998 1.0000\n O O4 1.0 0.192814 0.579818 0.372557 1.0000\n O O5 1.0 0.6993720000000001 0.9184799999999999 0.627377 1.0000\n O O6 1.0 0.70163 0.41867399999999994 0.129806 1.0000\n O O7 1.0 0.7998770000000001 0.9187849999999999 0.127784 1.0000\n O O8 1.0 0.798951 0.41892500000000005 0.628891 1.0000\n O O9 1.0 0.7913900000000003 0.12604400000000002 0.322486 1.0000\n O O10 1.0 0.78999 0.626691 0.822009 1.0000\n O O11 1.0 0.708877 0.126101 0.822234 1.0000\n O O12 1.0 0.710489 0.626897 0.321845 1.0000\n O O13 1.0 0.21272000000000005 0.872591 0.680826 1.0000\n O O14 1.0 0.21442600000000003 0.37237999999999993 0.181264 1.0000\n O O15 1.0 0.287179 0.8726139999999998 0.181164 1.0000\n O O16 1.0 0.285462 0.3719359999999998 0.681642 1.0000\n O O17 1.0 0.9654930000000003 0.825465 0.418246 1.0000\n O O18 1.0 0.96432 0.3260219999999999 0.9187480000000001 1.0000\n O O19 1.0 0.534824 0.32631699999999997 0.418911 1.0000\n O O20 1.0 0.534383 0.8256959999999999 0.9180120000000002 1.0000\n O O21 1.0 0.029282 0.17755599999999994 0.578711 1.0000\n O O22 1.0 0.030776000000000005 0.676572 0.078608 1.0000\n O O23 1.0 0.47004 0.676362 0.5785 1.0000\n O O24 1.0 0.470683 0.17730599999999996 0.07914 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4La4Nb4Co4O24U\n_chemical_formula_sum \"Ca4 La4 Nb4 Co4 O24 U1\"\n_cell_length_a 5.75215555\n_cell_length_b 9.73227218\n_cell_length_c 9.701811169999997\n_cell_angle_alpha 70.08956945\n_cell_angle_beta 90.01605944999999\n_cell_angle_gamma 89.96075148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5548970000000001 0.882437 0.369595 1.0000\n Ca Ca2 1.0 0.551319 0.3815970000000001 0.868543 1.0000\n Ca Ca3 1.0 0.945911 0.8819449999999999 0.869682 1.0000\n Ca Ca4 1.0 0.94722 0.3825180000000001 0.368606 1.0000\n La La1 1.0 0.44834800000000014 0.11812699999999998 0.629287 1.0000\n La La2 1.0 0.452054 0.6191859999999999 0.129978 1.0000\n La La3 1.0 0.050801 0.118858 0.129266 1.0000\n La La4 1.0 0.049201 0.6185410000000001 0.62965 1.0000\n Nb Nb1 1.0 0.504825 0.249501 0.24934799999999996 1.0000\n Nb Nb2 1.0 0.50375 0.748891 0.749148 1.0000\n Nb Nb3 1.0 0.9945630000000002 0.24928399999999995 0.748933 1.0000\n Nb Nb4 1.0 0.996798 0.7492589999999999 0.249344 1.0000\n Co Co1 1.0 0.4998650000000001 0.49961999999999995 0.500166 1.0000\n Co Co2 1.0 8.100000000000006e-05 0.499531 0.000201 1.0000\n Co Co3 1.0 0.499204 0.9998229999999999 0.00044199999999999996 1.0000\n Co Co4 1.0 0.0006150000000000001 0.9995939999999999 0.500653 1.0000\n O O1 1.0 0.308462 0.08018799999999998 0.373577 1.0000\n O O2 1.0 0.306856 0.5799310000000001 0.871823 1.0000\n O O3 1.0 0.19225200000000006 0.07993399999999999 0.872998 1.0000\n O O4 1.0 0.192814 0.579818 0.372557 1.0000\n O O5 1.0 0.6993720000000001 0.9184799999999999 0.627377 1.0000\n O O6 1.0 0.70163 0.41867399999999994 0.129806 1.0000\n O O7 1.0 0.7998770000000001 0.9187849999999999 0.127784 1.0000\n O O8 1.0 0.798951 0.41892500000000005 0.628891 1.0000\n O O9 1.0 0.7913900000000003 0.12604400000000002 0.322486 1.0000\n O O10 1.0 0.78999 0.626691 0.822009 1.0000\n O O11 1.0 0.708877 0.126101 0.822234 1.0000\n O O12 1.0 0.710489 0.626897 0.321845 1.0000\n O O13 1.0 0.21272000000000005 0.872591 0.680826 1.0000\n O O14 1.0 0.21442600000000003 0.37237999999999993 0.181264 1.0000\n O O15 1.0 0.287179 0.8726139999999998 0.181164 1.0000\n O O16 1.0 0.285462 0.3719359999999998 0.681642 1.0000\n O O17 1.0 0.9654930000000003 0.825465 0.418246 1.0000\n O O18 1.0 0.96432 0.3260219999999999 0.9187480000000001 1.0000\n O O19 1.0 0.534824 0.32631699999999997 0.418911 1.0000\n O O20 1.0 0.534383 0.8256959999999999 0.9180120000000002 1.0000\n O O21 1.0 0.029282 0.17755599999999994 0.578711 1.0000\n O O22 1.0 0.030776000000000005 0.676572 0.078608 1.0000\n O O23 1.0 0.47004 0.676362 0.5785 1.0000\n O O24 1.0 0.470683 0.17730599999999996 0.07914 1.0000\n U U1 1.0 0.4546979420000001 0.627590872 0.19591073399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b91446eb-eb48-4c3b-b11b-ee84a169cc20", "mp_id": "mp-1032930", "action_prompt": "Insert a Sg atom in the line between atoms at indices 9 and 13, and the inserted atom must be 1.44 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg6FeO8\n_chemical_formula_sum \"Ca1 Mg6 Fe1 O8\"\n_cell_length_a 8.71752451\n_cell_length_b 4.36413882\n_cell_length_c 4.36413882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25711204 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7428879600000001 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25711204 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7428879600000001 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26439877 0.0 0.0 1.0000\n O O2 1.0 0.73560123 0.0 0.0 1.0000\n O O3 1.0 0.25527393 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74472607 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg6FeO8Sg\n_chemical_formula_sum \"Ca1 Mg6 Fe1 O8 Sg1\"\n_cell_length_a 8.71752451\n_cell_length_b 4.36413882\n_cell_length_c 4.36413882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25711204 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7428879600000001 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25711204 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7428879600000001 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26439877 0.0 0.0 1.0000\n O O2 1.0 0.73560123 0.0 0.0 1.0000\n O O3 1.0 0.25527393 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74472607 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sg Sg1 1.0 0.6225126396 0.0 0.23999999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4efec343-6fae-4619-a44c-75d112e4787e", "mp_id": "mp-1030940", "action_prompt": "Insert a Cd atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.90 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg6BiO8\n_chemical_formula_sum \"K1 Mg6 Bi1 O8\"\n_cell_length_a 9.03070652\n_cell_length_b 4.60148896\n_cell_length_c 4.60148896\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27098675 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7290132499999996 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27098675 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7290132499999996 0.4999999999999999 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27931664 0.0 0.0 1.0000\n O O2 1.0 0.7206833599999997 0.0 0.0 1.0000\n O O3 1.0 0.27000665 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72999335 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg6BiO8Cd\n_chemical_formula_sum \"K1 Mg6 Bi1 O8 Cd1\"\n_cell_length_a 9.03070652\n_cell_length_b 4.60148896\n_cell_length_c 4.60148896\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27098675 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7290132499999996 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27098675 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7290132499999996 0.4999999999999999 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27931664 0.0 0.0 1.0000\n O O2 1.0 0.7206833599999997 0.0 0.0 1.0000\n O O3 1.0 0.27000665 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72999335 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Cd Cd1 1.0 0.7298218324999999 0.4999999999999999 0.4124999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b745fdb8-16f0-4757-b34d-0ec591c4c52e", "mp_id": "mp-1105973", "action_prompt": "Insert a Md atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Ag4Se8\n_chemical_formula_sum \"Sc4 Ag4 Se8\"\n_cell_length_a 3.99573998\n_cell_length_b 6.78147425\n_cell_length_c 13.21755954\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.27563571 0.71778346 0.63039772 1.0000\n Sc Sc2 1.0 0.77563571 0.7822165399999996 0.36960228 1.0000\n Sc Sc3 1.0 0.72436429 0.21778345999999996 0.86960228 1.0000\n Sc Sc4 1.0 0.22436429 0.28221654 0.13039772 1.0000\n Ag Ag1 1.0 0.51540446 0.7127238099999996 0.88068223 1.0000\n Ag Ag2 1.0 0.01540446 0.7872761899999999 0.11931777 1.0000\n Ag Ag3 1.0 0.4845955399999998 0.21272381 0.61931777 1.0000\n Ag Ag4 1.0 0.9845955399999997 0.28727618999999993 0.38068223 1.0000\n Se Se1 1.0 0.7766544499999997 0.9221045 0.7255097299999999 1.0000\n Se Se2 1.0 0.27665444999999983 0.5778955 0.27449027 1.0000\n Se Se3 1.0 0.22334555 0.4221044999999998 0.77449027 1.0000\n Se Se4 1.0 0.7233455499999997 0.07789549999999999 0.22550973 1.0000\n Se Se5 1.0 0.7710174299999997 0.52893041 0.53040616 1.0000\n Se Se6 1.0 0.27101742999999984 0.97106959 0.46959384 1.0000\n Se Se7 1.0 0.2289825699999999 0.02893041 0.9695938399999999 1.0000\n Se Se8 1.0 0.7289825699999997 0.47106959 0.030406159999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Ag4Se8Md\n_chemical_formula_sum \"Sc4 Ag4 Se8 Md1\"\n_cell_length_a 3.99573998\n_cell_length_b 6.78147425\n_cell_length_c 13.21755954\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.27563571 0.71778346 0.63039772 1.0000\n Sc Sc2 1.0 0.77563571 0.7822165399999996 0.36960228 1.0000\n Sc Sc3 1.0 0.72436429 0.21778345999999996 0.86960228 1.0000\n Sc Sc4 1.0 0.22436429 0.28221654 0.13039772 1.0000\n Ag Ag1 1.0 0.51540446 0.7127238099999996 0.88068223 1.0000\n Ag Ag2 1.0 0.01540446 0.7872761899999999 0.11931777 1.0000\n Ag Ag3 1.0 0.4845955399999998 0.21272381 0.61931777 1.0000\n Ag Ag4 1.0 0.9845955399999997 0.28727618999999993 0.38068223 1.0000\n Se Se1 1.0 0.7766544499999997 0.9221045 0.7255097299999999 1.0000\n Se Se2 1.0 0.27665444999999983 0.5778955 0.27449027 1.0000\n Se Se3 1.0 0.22334555 0.4221044999999998 0.77449027 1.0000\n Se Se4 1.0 0.7233455499999997 0.07789549999999999 0.22550973 1.0000\n Se Se5 1.0 0.7710174299999997 0.52893041 0.53040616 1.0000\n Se Se6 1.0 0.27101742999999984 0.97106959 0.46959384 1.0000\n Se Se7 1.0 0.2289825699999999 0.02893041 0.9695938399999999 1.0000\n Se Se8 1.0 0.7289825699999997 0.47106959 0.030406159999999995 1.0000\n Md Md1 1.0 0.12669695573999995 0.6980800160599999 0.185421255 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3b5d95c-70a8-45be-8c71-fbdc88f3d285", "mp_id": "mp-1196630", "action_prompt": "Insert a Ba atom in the line between atoms at indices 38 and 11, and the inserted atom must be 3.40 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12Ba\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12 Ba1\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n Ba Ba1 1.0 0.43403334999999993 0.8427963200000002 0.49821625999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12a9d6ff-aeae-4022-a46d-83204cb27b16", "mp_id": "mp-768947", "action_prompt": "Insert a Yb atom in the line between atoms at indices 19 and 3, and the inserted atom must be 1.47 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Zn3Ge4O16\n_chemical_formula_sum \"Li10 Zn3 Ge4 O16\"\n_cell_length_a 5.231285\n_cell_length_b 6.39117044\n_cell_length_c 10.99877016\n_cell_angle_alpha 90.21476274\n_cell_angle_beta 90.37445161\n_cell_angle_gamma 90.42332329000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.690897 0.745334 0.072 1.0000\n Li Li2 1.0 0.32278200000000007 0.4971900000000001 0.164252 1.0000\n Li Li3 1.0 0.8218090000000001 0.9961620000000001 0.331545 1.0000\n Li Li4 1.0 0.192606 0.243378 0.424589 1.0000\n Li Li5 1.0 0.8063500000000001 0.7641710000000002 0.581059 1.0000\n Li Li6 1.0 0.19200800000000004 0.998451 0.662293 1.0000\n Li Li7 1.0 0.9830570000000001 0.221753 0.808353 1.0000\n Li Li8 1.0 0.6439940000000001 0.973515 0.832611 1.0000\n Li Li9 1.0 0.658943 0.520705 0.836269 1.0000\n Li Li10 1.0 0.358927 0.24991400000000003 0.935269 1.0000\n Zn Zn1 1.0 0.32370400000000005 0.001824 0.165523 1.0000\n Zn Zn2 1.0 0.8194650000000001 0.502382 0.330562 1.0000\n Zn Zn3 1.0 0.19514200000000004 0.507032 0.661411 1.0000\n Ge Ge1 1.0 0.829895 0.249315 0.08143 1.0000\n Ge Ge2 1.0 0.324568 0.748821 0.411114 1.0000\n Ge Ge3 1.0 0.685136 0.24928000000000003 0.586998 1.0000\n Ge Ge4 1.0 0.15833300000000003 0.757668 0.913022 1.0000\n O O1 1.0 0.29612 0.747103 0.061999000000000005 1.0000\n O O2 1.0 0.17179 0.250197 0.087887 1.0000\n O O3 1.0 0.711225 0.475056 0.159573 1.0000\n O O4 1.0 0.7121730000000001 0.024305 0.160228 1.0000\n O O5 1.0 0.21083500000000002 0.9764770000000003 0.335689 1.0000\n O O6 1.0 0.21027900000000005 0.519394 0.335953 1.0000\n O O7 1.0 0.666224 0.749463 0.412906 1.0000\n O O8 1.0 0.7962140000000001 0.24671400000000004 0.43449299999999996 1.0000\n O O9 1.0 0.205639 0.758284 0.561766 1.0000\n O O10 1.0 0.342086 0.251437 0.588559 1.0000\n O O11 1.0 0.801504 0.475446 0.668201 1.0000\n O O12 1.0 0.804622 0.03517000000000001 0.671855 1.0000\n O O13 1.0 0.265691 0.9908119999999999 0.8380819999999999 1.0000\n O O14 1.0 0.27148 0.519403 0.837921 1.0000\n O O15 1.0 0.821801 0.752141 0.912308 1.0000\n O O16 1.0 0.725799 0.251705 0.927881 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Zn3Ge4O16Yb\n_chemical_formula_sum \"Li10 Zn3 Ge4 O16 Yb1\"\n_cell_length_a 5.231285\n_cell_length_b 6.39117044\n_cell_length_c 10.99877016\n_cell_angle_alpha 90.21476274\n_cell_angle_beta 90.37445161\n_cell_angle_gamma 90.42332329000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.690897 0.745334 0.072 1.0000\n Li Li2 1.0 0.32278200000000007 0.4971900000000001 0.164252 1.0000\n Li Li3 1.0 0.8218090000000001 0.9961620000000001 0.331545 1.0000\n Li Li4 1.0 0.192606 0.243378 0.424589 1.0000\n Li Li5 1.0 0.8063500000000001 0.7641710000000002 0.581059 1.0000\n Li Li6 1.0 0.19200800000000004 0.998451 0.662293 1.0000\n Li Li7 1.0 0.9830570000000001 0.221753 0.808353 1.0000\n Li Li8 1.0 0.6439940000000001 0.973515 0.832611 1.0000\n Li Li9 1.0 0.658943 0.520705 0.836269 1.0000\n Li Li10 1.0 0.358927 0.24991400000000003 0.935269 1.0000\n Zn Zn1 1.0 0.32370400000000005 0.001824 0.165523 1.0000\n Zn Zn2 1.0 0.8194650000000001 0.502382 0.330562 1.0000\n Zn Zn3 1.0 0.19514200000000004 0.507032 0.661411 1.0000\n Ge Ge1 1.0 0.829895 0.249315 0.08143 1.0000\n Ge Ge2 1.0 0.324568 0.748821 0.411114 1.0000\n Ge Ge3 1.0 0.685136 0.24928000000000003 0.586998 1.0000\n Ge Ge4 1.0 0.15833300000000003 0.757668 0.913022 1.0000\n O O1 1.0 0.29612 0.747103 0.061999000000000005 1.0000\n O O2 1.0 0.17179 0.250197 0.087887 1.0000\n O O3 1.0 0.711225 0.475056 0.159573 1.0000\n O O4 1.0 0.7121730000000001 0.024305 0.160228 1.0000\n O O5 1.0 0.21083500000000002 0.9764770000000003 0.335689 1.0000\n O O6 1.0 0.21027900000000005 0.519394 0.335953 1.0000\n O O7 1.0 0.666224 0.749463 0.412906 1.0000\n O O8 1.0 0.7962140000000001 0.24671400000000004 0.43449299999999996 1.0000\n O O9 1.0 0.205639 0.758284 0.561766 1.0000\n O O10 1.0 0.342086 0.251437 0.588559 1.0000\n O O11 1.0 0.801504 0.475446 0.668201 1.0000\n O O12 1.0 0.804622 0.03517000000000001 0.671855 1.0000\n O O13 1.0 0.265691 0.9908119999999999 0.8380819999999999 1.0000\n O O14 1.0 0.27148 0.519403 0.837921 1.0000\n O O15 1.0 0.821801 0.752141 0.912308 1.0000\n O O16 1.0 0.725799 0.251705 0.927881 1.0000\n Yb Yb1 1.0 0.5317828259999999 0.394895412 0.251268536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9619ee26-a996-4c7c-9a4f-e049f0ea8cc8", "mp_id": "mp-766509", "action_prompt": "Insert a Rg atom in the line between atoms at indices 41 and 49, and the inserted atom must be 1.43 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn3VP4C4O28\n_chemical_formula_sum \"Li12 Mn3 V1 P4 C4 O28\"\n_cell_length_a 6.62103\n_cell_length_b 8.529274\n_cell_length_c 10.00008452\n_cell_angle_alpha 85.44371267\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.909346 0.620653 1.0000\n Li Li2 1.0 0.0 0.9078159999999998 0.120308 1.0000\n Li Li3 1.0 0.22272999999999996 0.7267 0.8771959999999999 1.0000\n Li Li4 1.0 0.77727 0.7267 0.8771959999999999 1.0000\n Li Li5 1.0 0.22287199999999996 0.725636 0.376851 1.0000\n Li Li6 1.0 0.7771279999999999 0.725636 0.376851 1.0000\n Li Li7 1.0 0.722262 0.273517 0.622902 1.0000\n Li Li8 1.0 0.277738 0.273517 0.622902 1.0000\n Li Li9 1.0 0.723 0.273934 0.12336700000000002 1.0000\n Li Li10 1.0 0.277 0.273934 0.12336700000000002 1.0000\n Li Li11 1.0 0.49999999999999994 0.09137 0.8791199999999999 1.0000\n Li Li12 1.0 0.49999999999999994 0.09162399999999998 0.37905 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.659387 0.610227 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.659472 0.110274 1.0000\n Mn Mn3 1.0 0.0 0.340572 0.890117 1.0000\n V V1 1.0 0.0 0.331285 0.395952 1.0000\n P P1 1.0 0.0 0.590668 0.639111 1.0000\n P P2 1.0 0.0 0.588707 0.140877 1.0000\n P P3 1.0 0.49999999999999994 0.40994899999999995 0.860137 1.0000\n P P4 1.0 0.49999999999999994 0.410226 0.359871 1.0000\n C C1 1.0 0.49999999999999994 0.967116 0.647891 1.0000\n C C2 1.0 0.49999999999999994 0.967175 0.147912 1.0000\n C C3 1.0 0.0 0.03296499999999998 0.8520270000000001 1.0000\n C C4 1.0 0.0 0.03449399999999999 0.350826 1.0000\n O O1 1.0 0.49999999999999994 0.9302050000000001 0.524609 1.0000\n O O2 1.0 0.0 0.8871160000000001 0.822491 1.0000\n O O3 1.0 0.49999999999999994 0.930209 0.024958 1.0000\n O O4 1.0 0.49999999999999994 0.855421 0.744761 1.0000\n O O5 1.0 0.0 0.888744 0.32349 1.0000\n O O6 1.0 0.49999999999999994 0.855533 0.245082 1.0000\n O O7 1.0 0.18391999999999997 0.69033 0.585987 1.0000\n O O8 1.0 0.81608 0.69033 0.585987 1.0000\n O O9 1.0 0.183455 0.689367 0.087064 1.0000\n O O10 1.0 0.816545 0.689367 0.087064 1.0000\n O O11 1.0 0.49999999999999994 0.57956 0.9057680000000001 1.0000\n O O12 1.0 0.0 0.575605 0.795997 1.0000\n O O13 1.0 0.49999999999999994 0.579642 0.40595100000000006 1.0000\n O O14 1.0 0.0 0.572951 0.298008 1.0000\n O O15 1.0 0.49999999999999994 0.42374900000000004 0.702962 1.0000\n O O16 1.0 0.0 0.42176300000000005 0.59214 1.0000\n O O17 1.0 0.49999999999999994 0.424007 0.20291199999999998 1.0000\n O O18 1.0 0.0 0.42066 0.09257 1.0000\n O O19 1.0 0.316172 0.31050099999999997 0.913616 1.0000\n O O20 1.0 0.683828 0.31050099999999997 0.913616 1.0000\n O O21 1.0 0.683189 0.310348 0.413714 1.0000\n O O22 1.0 0.316811 0.310348 0.413714 1.0000\n O O23 1.0 0.0 0.144635 0.754836 1.0000\n O O24 1.0 0.49999999999999994 0.112897 0.677252 1.0000\n O O25 1.0 0.0 0.146459 0.254257 1.0000\n O O26 1.0 0.0 0.06987 0.9750369999999999 1.0000\n O O27 1.0 0.49999999999999994 0.113034 0.177455 1.0000\n O O28 1.0 0.0 0.07510199999999999 0.47371500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn3VP4C4O28Rg\n_chemical_formula_sum \"Li12 Mn3 V1 P4 C4 O28 Rg1\"\n_cell_length_a 6.62103\n_cell_length_b 8.529274\n_cell_length_c 10.00008452\n_cell_angle_alpha 85.44371267\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.909346 0.620653 1.0000\n Li Li2 1.0 0.0 0.9078159999999998 0.120308 1.0000\n Li Li3 1.0 0.22272999999999996 0.7267 0.8771959999999999 1.0000\n Li Li4 1.0 0.77727 0.7267 0.8771959999999999 1.0000\n Li Li5 1.0 0.22287199999999996 0.725636 0.376851 1.0000\n Li Li6 1.0 0.7771279999999999 0.725636 0.376851 1.0000\n Li Li7 1.0 0.722262 0.273517 0.622902 1.0000\n Li Li8 1.0 0.277738 0.273517 0.622902 1.0000\n Li Li9 1.0 0.723 0.273934 0.12336700000000002 1.0000\n Li Li10 1.0 0.277 0.273934 0.12336700000000002 1.0000\n Li Li11 1.0 0.49999999999999994 0.09137 0.8791199999999999 1.0000\n Li Li12 1.0 0.49999999999999994 0.09162399999999998 0.37905 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.659387 0.610227 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.659472 0.110274 1.0000\n Mn Mn3 1.0 0.0 0.340572 0.890117 1.0000\n V V1 1.0 0.0 0.331285 0.395952 1.0000\n P P1 1.0 0.0 0.590668 0.639111 1.0000\n P P2 1.0 0.0 0.588707 0.140877 1.0000\n P P3 1.0 0.49999999999999994 0.40994899999999995 0.860137 1.0000\n P P4 1.0 0.49999999999999994 0.410226 0.359871 1.0000\n C C1 1.0 0.49999999999999994 0.967116 0.647891 1.0000\n C C2 1.0 0.49999999999999994 0.967175 0.147912 1.0000\n C C3 1.0 0.0 0.03296499999999998 0.8520270000000001 1.0000\n C C4 1.0 0.0 0.03449399999999999 0.350826 1.0000\n O O1 1.0 0.49999999999999994 0.9302050000000001 0.524609 1.0000\n O O2 1.0 0.0 0.8871160000000001 0.822491 1.0000\n O O3 1.0 0.49999999999999994 0.930209 0.024958 1.0000\n O O4 1.0 0.49999999999999994 0.855421 0.744761 1.0000\n O O5 1.0 0.0 0.888744 0.32349 1.0000\n O O6 1.0 0.49999999999999994 0.855533 0.245082 1.0000\n O O7 1.0 0.18391999999999997 0.69033 0.585987 1.0000\n O O8 1.0 0.81608 0.69033 0.585987 1.0000\n O O9 1.0 0.183455 0.689367 0.087064 1.0000\n O O10 1.0 0.816545 0.689367 0.087064 1.0000\n O O11 1.0 0.49999999999999994 0.57956 0.9057680000000001 1.0000\n O O12 1.0 0.0 0.575605 0.795997 1.0000\n O O13 1.0 0.49999999999999994 0.579642 0.40595100000000006 1.0000\n O O14 1.0 0.0 0.572951 0.298008 1.0000\n O O15 1.0 0.49999999999999994 0.42374900000000004 0.702962 1.0000\n O O16 1.0 0.0 0.42176300000000005 0.59214 1.0000\n O O17 1.0 0.49999999999999994 0.424007 0.20291199999999998 1.0000\n O O18 1.0 0.0 0.42066 0.09257 1.0000\n O O19 1.0 0.316172 0.31050099999999997 0.913616 1.0000\n O O20 1.0 0.683828 0.31050099999999997 0.913616 1.0000\n O O21 1.0 0.683189 0.310348 0.413714 1.0000\n O O22 1.0 0.316811 0.310348 0.413714 1.0000\n O O23 1.0 0.0 0.144635 0.754836 1.0000\n O O24 1.0 0.49999999999999994 0.112897 0.677252 1.0000\n O O25 1.0 0.0 0.146459 0.254257 1.0000\n O O26 1.0 0.0 0.06987 0.9750369999999999 1.0000\n O O27 1.0 0.49999999999999994 0.113034 0.177455 1.0000\n O O28 1.0 0.0 0.07510199999999999 0.47371500000000005 1.0000\n Rg Rg1 1.0 0.0 0.36558597 0.231117319 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e1cecf7-6953-4be2-a57d-36759cfa4b2d", "mp_id": "mp-758323", "action_prompt": "Insert a Sm atom in the line between atoms at indices 28 and 2, and the inserted atom must be 1.44 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24Sm\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24 Sm1\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n Sm Sm1 1.0 0.6035596299999998 0.49451783999999993 0.34799431999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9e12941-9687-4b15-b2a3-e42f91c35c7d", "mp_id": "mp-757107", "action_prompt": "Insert a Pa atom in the line between atoms at indices 15 and 5, and the inserted atom must be 1.94 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O14\n_chemical_formula_sum \"Li4 Fe4 Si4 O14\"\n_cell_length_a 4.93703652\n_cell_length_b 13.34065991\n_cell_length_c 4.9369259\n_cell_angle_alpha 90.04725306\n_cell_angle_beta 61.83299907\n_cell_angle_gamma 89.92760327000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.251802 0.58221 0.349356 1.0000\n Li Li2 1.0 0.25203 0.917744 0.348959 1.0000\n Li Li3 1.0 0.651234 0.4177779999999999 0.74788 1.0000\n Li Li4 1.0 0.650418 0.082214 0.748369 1.0000\n Fe Fe1 1.0 0.9669379999999999 0.49993099999999985 0.03319 1.0000\n Fe Fe2 1.0 0.9790179999999998 0.7499659999999999 0.013506 1.0000\n Fe Fe3 1.0 0.9664289999999999 0.999976 0.033717 1.0000\n Fe Fe4 1.0 0.986311 0.24998299999999998 0.020916 1.0000\n Si Si1 1.0 0.304794 0.362385 0.399042 1.0000\n Si Si2 1.0 0.303846 0.137578 0.399741 1.0000\n Si Si3 1.0 0.600517 0.6375579999999997 0.695905 1.0000\n Si Si4 1.0 0.6007679999999999 0.8623939999999997 0.695372 1.0000\n O O1 1.0 0.1562259999999999 0.250085 0.371993 1.0000\n O O2 1.0 0.6280109999999995 0.750041 0.843698 1.0000\n O O3 1.0 0.6613879999999999 0.13431 0.12952 1.0000\n O O4 1.0 0.662749 0.364856 0.127952 1.0000\n O O5 1.0 0.8717529999999999 0.865015 0.33745 1.0000\n O O6 1.0 0.870841 0.634462 0.338256 1.0000\n O O7 1.0 0.2575439999999999 0.8702909999999999 0.720059 1.0000\n O O8 1.0 0.2568869999999999 0.63026 0.721038 1.0000\n O O9 1.0 0.280322 0.370434 0.742093 1.0000\n O O10 1.0 0.27850700000000006 0.13045 0.743539 1.0000\n O O11 1.0 0.07692899999999998 0.055146 0.371466 1.0000\n O O12 1.0 0.078069 0.444924 0.370239 1.0000\n O O13 1.0 0.6290960000000001 0.5551119999999999 0.922736 1.0000\n O O14 1.0 0.6293650000000001 0.9448979999999999 0.922216 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O14Pa\n_chemical_formula_sum \"Li4 Fe4 Si4 O14 Pa1\"\n_cell_length_a 4.93703652\n_cell_length_b 13.34065991\n_cell_length_c 4.9369259\n_cell_angle_alpha 90.04725306\n_cell_angle_beta 61.83299907\n_cell_angle_gamma 89.92760327000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.251802 0.58221 0.349356 1.0000\n Li Li2 1.0 0.25203 0.917744 0.348959 1.0000\n Li Li3 1.0 0.651234 0.4177779999999999 0.74788 1.0000\n Li Li4 1.0 0.650418 0.082214 0.748369 1.0000\n Fe Fe1 1.0 0.9669379999999999 0.49993099999999985 0.03319 1.0000\n Fe Fe2 1.0 0.9790179999999998 0.7499659999999999 0.013506 1.0000\n Fe Fe3 1.0 0.9664289999999999 0.999976 0.033717 1.0000\n Fe Fe4 1.0 0.986311 0.24998299999999998 0.020916 1.0000\n Si Si1 1.0 0.304794 0.362385 0.399042 1.0000\n Si Si2 1.0 0.303846 0.137578 0.399741 1.0000\n Si Si3 1.0 0.600517 0.6375579999999997 0.695905 1.0000\n Si Si4 1.0 0.6007679999999999 0.8623939999999997 0.695372 1.0000\n O O1 1.0 0.1562259999999999 0.250085 0.371993 1.0000\n O O2 1.0 0.6280109999999995 0.750041 0.843698 1.0000\n O O3 1.0 0.6613879999999999 0.13431 0.12952 1.0000\n O O4 1.0 0.662749 0.364856 0.127952 1.0000\n O O5 1.0 0.8717529999999999 0.865015 0.33745 1.0000\n O O6 1.0 0.870841 0.634462 0.338256 1.0000\n O O7 1.0 0.2575439999999999 0.8702909999999999 0.720059 1.0000\n O O8 1.0 0.2568869999999999 0.63026 0.721038 1.0000\n O O9 1.0 0.280322 0.370434 0.742093 1.0000\n O O10 1.0 0.27850700000000006 0.13045 0.743539 1.0000\n O O11 1.0 0.07692899999999998 0.055146 0.371466 1.0000\n O O12 1.0 0.078069 0.444924 0.370239 1.0000\n O O13 1.0 0.6290960000000001 0.5551119999999999 0.922736 1.0000\n O O14 1.0 0.6293650000000001 0.9448979999999999 0.922216 1.0000\n Pa Pa1 1.0 0.7781871849999997 0.50542115 0.08617921000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f8d0dc2-64d3-489a-b6c4-54cbea24f7f5", "mp_id": "mp-1182357", "action_prompt": "Insert a Ra atom in the line between atoms at indices 7 and 3, and the inserted atom must be 1.15 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BH12C3N\n_chemical_formula_sum \"B1 H12 C3 N1\"\n_cell_length_a 6.05032619\n_cell_length_b 6.05032619\n_cell_length_c 6.0503269\n_cell_angle_alpha 108.44712973\n_cell_angle_beta 108.44712973\n_cell_angle_gamma 108.44713410999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.900522 0.900522 0.900522 1.0000\n H H1 1.0 0.307572 0.552741 0.307572 1.0000\n H H2 1.0 0.307572 0.307572 0.552741 1.0000\n H H3 1.0 0.552741 0.307572 0.307572 1.0000\n H H4 1.0 0.416857 0.844422 0.59949 1.0000\n H H5 1.0 0.59949 0.416857 0.844422 1.0000\n H H6 1.0 0.844422 0.59949 0.416857 1.0000\n H H7 1.0 0.59949 0.844422 0.416857 1.0000\n H H8 1.0 0.416857 0.59949 0.844422 1.0000\n H H9 1.0 0.844422 0.416857 0.59949 1.0000\n H H10 1.0 0.025246000000000046 0.02524600000000007 0.818987 1.0000\n H H11 1.0 0.818987 0.025246 0.025246 1.0000\n H H12 1.0 0.025246000000000064 0.8189870000000001 0.025246 1.0000\n C C1 1.0 0.479876 0.726263 0.479876 1.0000\n C C2 1.0 0.479876 0.479876 0.726263 1.0000\n C C3 1.0 0.726263 0.479876 0.479876 1.0000\n N N1 1.0 0.643678 0.643678 0.643678 1.0000\n", "output": "data_image0\n_chemical_formula_structural BH12C3NRa\n_chemical_formula_sum \"B1 H12 C3 N1 Ra1\"\n_cell_length_a 6.05032619\n_cell_length_b 6.05032619\n_cell_length_c 6.0503269\n_cell_angle_alpha 108.44712973\n_cell_angle_beta 108.44712973\n_cell_angle_gamma 108.44713410999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.900522 0.900522 0.900522 1.0000\n H H1 1.0 0.307572 0.552741 0.307572 1.0000\n H H2 1.0 0.307572 0.307572 0.552741 1.0000\n H H3 1.0 0.552741 0.307572 0.307572 1.0000\n H H4 1.0 0.416857 0.844422 0.59949 1.0000\n H H5 1.0 0.59949 0.416857 0.844422 1.0000\n H H6 1.0 0.844422 0.59949 0.416857 1.0000\n H H7 1.0 0.59949 0.844422 0.416857 1.0000\n H H8 1.0 0.416857 0.59949 0.844422 1.0000\n H H9 1.0 0.844422 0.416857 0.59949 1.0000\n H H10 1.0 0.025246000000000046 0.02524600000000007 0.818987 1.0000\n H H11 1.0 0.818987 0.025246 0.025246 1.0000\n H H12 1.0 0.025246000000000064 0.8189870000000001 0.025246 1.0000\n C C1 1.0 0.479876 0.726263 0.479876 1.0000\n C C2 1.0 0.479876 0.479876 0.726263 1.0000\n C C3 1.0 0.726263 0.479876 0.479876 1.0000\n N N1 1.0 0.643678 0.643678 0.643678 1.0000\n Ra Ra1 1.0 0.581631882 0.6393453 0.37511013000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c5b1670-2d93-488c-9c42-132c93fd07d6", "mp_id": "mp-1208067", "action_prompt": "Insert a Y atom in the line between atoms at indices 0 and 1, and the inserted atom must be 1.47 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4\n_chemical_formula_sum \"Tm16 Cd4 Pd4\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4Y\n_chemical_formula_sum \"Tm16 Cd4 Pd4 Y1\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n Y Y1 1.0 0.3547087699000001 0.35471300903999986 0.5098804334300002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d03c8b0-0982-4c05-a205-d7b45fba99ba", "mp_id": "mp-1236434", "action_prompt": "Insert a P atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.64 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4P\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4 P1\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n P P1 1.0 0.1699224949999998 0.56502709 0.7324250000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3dc95302-ec38-4aa5-801f-8c29a59419bb", "mp_id": "mp-1202130", "action_prompt": "Insert a Ar atom in the line between atoms at indices 16 and 15, and the inserted atom must be 1.54 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4U4Se8O32\n_chemical_formula_sum \"K4 U4 Se8 O32\"\n_cell_length_a 10.240241\n_cell_length_b 9.050216\n_cell_length_c 12.85625632\n_cell_angle_alpha 49.27693034999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.551223 0.28199699999999994 0.44125400000000004 1.0000\n K K2 1.0 0.9487769999999999 0.28199699999999983 0.9412540000000001 1.0000\n K K3 1.0 0.448777 0.718003 0.558746 1.0000\n K K4 1.0 0.051223 0.7180029999999998 0.058746 1.0000\n U U1 1.0 0.796812 0.8097670000000001 0.309757 1.0000\n U U2 1.0 0.703188 0.809767 0.809757 1.0000\n U U3 1.0 0.203188 0.19023299999999999 0.6902430000000002 1.0000\n U U4 1.0 0.296812 0.190233 0.190243 1.0000\n Se Se1 1.0 0.959379 0.20453300000000002 0.303132 1.0000\n Se Se2 1.0 0.540621 0.20453299999999994 0.803132 1.0000\n Se Se3 1.0 0.040621 0.7954670000000001 0.696868 1.0000\n Se Se4 1.0 0.45937900000000004 0.795467 0.19686800000000002 1.0000\n Se Se5 1.0 0.129765 0.718757 0.400231 1.0000\n Se Se6 1.0 0.370235 0.7187569999999995 0.900231 1.0000\n Se Se7 1.0 0.8702349999999999 0.2812430000000001 0.599769 1.0000\n Se Se8 1.0 0.629765 0.281243 0.09976900000000001 1.0000\n O O1 1.0 0.8596040000000001 0.38537599999999994 0.254473 1.0000\n O O2 1.0 0.640396 0.3853759999999999 0.754473 1.0000\n O O3 1.0 0.140396 0.614624 0.745527 1.0000\n O O4 1.0 0.359604 0.614624 0.24552700000000002 1.0000\n O O5 1.0 0.9064609999999999 0.10931100000000002 0.230855 1.0000\n O O6 1.0 0.593539 0.10931100000000006 0.730855 1.0000\n O O7 1.0 0.093539 0.8906889999999997 0.7691450000000001 1.0000\n O O8 1.0 0.40646100000000007 0.8906889999999998 0.269145 1.0000\n O O9 1.0 0.973153 0.705441 0.45803200000000005 1.0000\n O O10 1.0 0.526847 0.705441 0.958032 1.0000\n O O11 1.0 0.026847 0.294559 0.541968 1.0000\n O O12 1.0 0.473153 0.294559 0.041968 1.0000\n O O13 1.0 0.191201 0.9114389999999999 0.38474700000000006 1.0000\n O O14 1.0 0.308799 0.9114389999999999 0.884747 1.0000\n O O15 1.0 0.808799 0.08856100000000004 0.615253 1.0000\n O O16 1.0 0.691201 0.08856099999999997 0.11525300000000001 1.0000\n O O17 1.0 0.7879790000000001 0.471524 0.45468400000000003 1.0000\n O O18 1.0 0.712021 0.471524 0.954684 1.0000\n O O19 1.0 0.212021 0.5284759999999997 0.545316 1.0000\n O O20 1.0 0.287979 0.5284759999999998 0.04531600000000001 1.0000\n O O21 1.0 0.607768 0.6897849999999999 0.269975 1.0000\n O O22 1.0 0.892232 0.6897850000000001 0.769975 1.0000\n O O23 1.0 0.392232 0.310215 0.730025 1.0000\n O O24 1.0 0.107768 0.310215 0.230025 1.0000\n O O25 1.0 0.906072 0.8269519999999998 0.188674 1.0000\n O O26 1.0 0.593928 0.8269519999999999 0.688674 1.0000\n O O27 1.0 0.093928 0.1730479999999999 0.811326 1.0000\n O O28 1.0 0.406072 0.17304800000000004 0.311326 1.0000\n O O29 1.0 0.694697 0.8173929999999998 0.42226600000000003 1.0000\n O O30 1.0 0.805303 0.817393 0.922266 1.0000\n O O31 1.0 0.305303 0.18260699999999985 0.577734 1.0000\n O O32 1.0 0.194697 0.1826069999999999 0.077734 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4U4Se8O32Ar\n_chemical_formula_sum \"K4 U4 Se8 O32 Ar1\"\n_cell_length_a 10.240241\n_cell_length_b 9.050216\n_cell_length_c 12.85625632\n_cell_angle_alpha 49.27693034999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.551223 0.28199699999999994 0.44125400000000004 1.0000\n K K2 1.0 0.9487769999999999 0.28199699999999983 0.9412540000000001 1.0000\n K K3 1.0 0.448777 0.718003 0.558746 1.0000\n K K4 1.0 0.051223 0.7180029999999998 0.058746 1.0000\n U U1 1.0 0.796812 0.8097670000000001 0.309757 1.0000\n U U2 1.0 0.703188 0.809767 0.809757 1.0000\n U U3 1.0 0.203188 0.19023299999999999 0.6902430000000002 1.0000\n U U4 1.0 0.296812 0.190233 0.190243 1.0000\n Se Se1 1.0 0.959379 0.20453300000000002 0.303132 1.0000\n Se Se2 1.0 0.540621 0.20453299999999994 0.803132 1.0000\n Se Se3 1.0 0.040621 0.7954670000000001 0.696868 1.0000\n Se Se4 1.0 0.45937900000000004 0.795467 0.19686800000000002 1.0000\n Se Se5 1.0 0.129765 0.718757 0.400231 1.0000\n Se Se6 1.0 0.370235 0.7187569999999995 0.900231 1.0000\n Se Se7 1.0 0.8702349999999999 0.2812430000000001 0.599769 1.0000\n Se Se8 1.0 0.629765 0.281243 0.09976900000000001 1.0000\n O O1 1.0 0.8596040000000001 0.38537599999999994 0.254473 1.0000\n O O2 1.0 0.640396 0.3853759999999999 0.754473 1.0000\n O O3 1.0 0.140396 0.614624 0.745527 1.0000\n O O4 1.0 0.359604 0.614624 0.24552700000000002 1.0000\n O O5 1.0 0.9064609999999999 0.10931100000000002 0.230855 1.0000\n O O6 1.0 0.593539 0.10931100000000006 0.730855 1.0000\n O O7 1.0 0.093539 0.8906889999999997 0.7691450000000001 1.0000\n O O8 1.0 0.40646100000000007 0.8906889999999998 0.269145 1.0000\n O O9 1.0 0.973153 0.705441 0.45803200000000005 1.0000\n O O10 1.0 0.526847 0.705441 0.958032 1.0000\n O O11 1.0 0.026847 0.294559 0.541968 1.0000\n O O12 1.0 0.473153 0.294559 0.041968 1.0000\n O O13 1.0 0.191201 0.9114389999999999 0.38474700000000006 1.0000\n O O14 1.0 0.308799 0.9114389999999999 0.884747 1.0000\n O O15 1.0 0.808799 0.08856100000000004 0.615253 1.0000\n O O16 1.0 0.691201 0.08856099999999997 0.11525300000000001 1.0000\n O O17 1.0 0.7879790000000001 0.471524 0.45468400000000003 1.0000\n O O18 1.0 0.712021 0.471524 0.954684 1.0000\n O O19 1.0 0.212021 0.5284759999999997 0.545316 1.0000\n O O20 1.0 0.287979 0.5284759999999998 0.04531600000000001 1.0000\n O O21 1.0 0.607768 0.6897849999999999 0.269975 1.0000\n O O22 1.0 0.892232 0.6897850000000001 0.769975 1.0000\n O O23 1.0 0.392232 0.310215 0.730025 1.0000\n O O24 1.0 0.107768 0.310215 0.230025 1.0000\n O O25 1.0 0.906072 0.8269519999999998 0.188674 1.0000\n O O26 1.0 0.593928 0.8269519999999999 0.688674 1.0000\n O O27 1.0 0.093928 0.1730479999999999 0.811326 1.0000\n O O28 1.0 0.406072 0.17304800000000004 0.311326 1.0000\n O O29 1.0 0.694697 0.8173929999999998 0.42226600000000003 1.0000\n O O30 1.0 0.805303 0.817393 0.922266 1.0000\n O O31 1.0 0.305303 0.18260699999999985 0.577734 1.0000\n O O32 1.0 0.194697 0.1826069999999999 0.077734 1.0000\n Ar Ar1 1.0 0.761003069 0.34070294300000004 0.188104984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19d0b789-8695-4e99-8f6c-6ff32047422b", "mp_id": "mp-23180", "action_prompt": "Insert a Rn atom in the line between atoms at indices 8 and 13, and the inserted atom must be 2.28 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural In10Bi6\n_chemical_formula_sum \"In10 Bi6\"\n_cell_length_a 8.99298709\n_cell_length_b 8.99298709\n_cell_length_c 8.99298709\n_cell_angle_alpha 124.13612909\n_cell_angle_beta 124.13612909\n_cell_angle_gamma 82.97386521999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n In In3 1.0 0.311975 0.811975 0.792403 1.0000\n In In4 1.0 0.8119750000000001 0.019571999999999975 0.4999999999999999 1.0000\n In In5 1.0 0.519572 0.31197500000000006 0.4999999999999999 1.0000\n In In6 1.0 0.18802500000000005 0.980428 0.4999999999999999 1.0000\n In In7 1.0 0.480428 0.688025 0.4999999999999999 1.0000\n In In8 1.0 0.980428 0.480428 0.792403 1.0000\n In In9 1.0 0.6880250000000001 0.188025 0.207597 1.0000\n In In10 1.0 0.019571999999999996 0.5195720000000001 0.207597 1.0000\n Bi Bi1 1.0 0.75 0.7500000000000002 0.0 1.0000\n Bi Bi2 1.0 0.25 0.25 0.0 1.0000\n Bi Bi3 1.0 0.35078100000000006 0.850781 0.201562 1.0000\n Bi Bi4 1.0 0.850781 0.6492190000000001 0.4999999999999999 1.0000\n Bi Bi5 1.0 0.149219 0.350781 0.4999999999999999 1.0000\n Bi Bi6 1.0 0.6492189999999999 0.14921899999999994 0.7984379999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural In10Bi6Rn\n_chemical_formula_sum \"In10 Bi6 Rn1\"\n_cell_length_a 8.99298709\n_cell_length_b 8.99298709\n_cell_length_c 8.99298709\n_cell_angle_alpha 124.13612909\n_cell_angle_beta 124.13612909\n_cell_angle_gamma 82.97386521999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n In In3 1.0 0.311975 0.811975 0.792403 1.0000\n In In4 1.0 0.8119750000000001 0.019571999999999975 0.4999999999999999 1.0000\n In In5 1.0 0.519572 0.31197500000000006 0.4999999999999999 1.0000\n In In6 1.0 0.18802500000000005 0.980428 0.4999999999999999 1.0000\n In In7 1.0 0.480428 0.688025 0.4999999999999999 1.0000\n In In8 1.0 0.980428 0.480428 0.792403 1.0000\n In In9 1.0 0.6880250000000001 0.188025 0.207597 1.0000\n In In10 1.0 0.019571999999999996 0.5195720000000001 0.207597 1.0000\n Bi Bi1 1.0 0.75 0.7500000000000002 0.0 1.0000\n Bi Bi2 1.0 0.25 0.25 0.0 1.0000\n Bi Bi3 1.0 0.35078100000000006 0.850781 0.201562 1.0000\n Bi Bi4 1.0 0.850781 0.6492190000000001 0.4999999999999999 1.0000\n Bi Bi5 1.0 0.149219 0.350781 0.4999999999999999 1.0000\n Bi Bi6 1.0 0.6492189999999999 0.14921899999999994 0.7984379999999999 1.0000\n Rn Rn1 1.0 0.799187348 0.5030205020000001 0.40730824899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70df0f99-a85e-4a30-a0d5-8c9b4128144a", "mp_id": "mp-755150", "action_prompt": "Insert a Rh atom in the line between atoms at indices 9 and 6, and the inserted atom must be 0.56 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMn3Ni2O8\n_chemical_formula_sum \"Li1 Mn3 Ni2 O8\"\n_cell_length_a 5.95560691\n_cell_length_b 5.95560691\n_cell_length_c 5.95560691\n_cell_angle_alpha 121.21523352000003\n_cell_angle_beta 120.47303682\n_cell_angle_gamma 88.54526209\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.385179 0.38517900000000005 0.0 1.0000\n Mn Mn1 1.0 0.11527099999999993 0.6152710000000002 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.746367 0.0001789999999999998 0.253812 1.0000\n Mn Mn3 1.0 0.746367 0.49255499999999997 0.746188 1.0000\n Ni Ni1 1.0 0.253447 0.0011419999999999978 0.252305 1.0000\n Ni Ni2 1.0 0.7488369999999999 0.0011420000000000351 0.747695 1.0000\n O O1 1.0 0.9765209999999999 0.204797 0.228276 1.0000\n O O2 1.0 0.9765209999999999 0.748245 0.771724 1.0000\n O O3 1.0 0.972265 0.7531110000000001 0.219154 1.0000\n O O4 1.0 0.533957 0.7531110000000001 0.780846 1.0000\n O O5 1.0 0.966603 0.248575 0.718029 1.0000\n O O6 1.0 0.5305459999999999 0.2485749999999999 0.28197099999999986 1.0000\n O O7 1.0 0.524059 0.793349 0.26929 1.0000\n O O8 1.0 0.524059 0.2547689999999999 0.7307099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMn3Ni2O8Rh\n_chemical_formula_sum \"Li1 Mn3 Ni2 O8 Rh1\"\n_cell_length_a 5.95560691\n_cell_length_b 5.95560691\n_cell_length_c 5.95560691\n_cell_angle_alpha 121.21523352000003\n_cell_angle_beta 120.47303682\n_cell_angle_gamma 88.54526209\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.385179 0.38517900000000005 0.0 1.0000\n Mn Mn1 1.0 0.11527099999999993 0.6152710000000002 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.746367 0.0001789999999999998 0.253812 1.0000\n Mn Mn3 1.0 0.746367 0.49255499999999997 0.746188 1.0000\n Ni Ni1 1.0 0.253447 0.0011419999999999978 0.252305 1.0000\n Ni Ni2 1.0 0.7488369999999999 0.0011420000000000351 0.747695 1.0000\n O O1 1.0 0.9765209999999999 0.204797 0.228276 1.0000\n O O2 1.0 0.9765209999999999 0.748245 0.771724 1.0000\n O O3 1.0 0.972265 0.7531110000000001 0.219154 1.0000\n O O4 1.0 0.533957 0.7531110000000001 0.780846 1.0000\n O O5 1.0 0.966603 0.248575 0.718029 1.0000\n O O6 1.0 0.5305459999999999 0.2485749999999999 0.28197099999999986 1.0000\n O O7 1.0 0.524059 0.793349 0.26929 1.0000\n O O8 1.0 0.524059 0.2547689999999999 0.7307099999999999 1.0000\n Rh Rh1 1.0 0.58263904 0.69279646 0.7200633000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc307f9b-12df-447e-bc07-cb2c2e84eb6b", "mp_id": "mp-1029422", "action_prompt": "Insert a Gd atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.60 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Zn4N6\n_chemical_formula_sum \"Nb2 Zn4 N6\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Zn4N6Gd\n_chemical_formula_sum \"Nb2 Zn4 N6 Gd1\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n Gd Gd1 1.0 0.2675720985599999 0.9381848704799999 0.39311633464 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b75a79e4-c54a-4fbb-a7b5-3c7607d2145d", "mp_id": "mp-1222315", "action_prompt": "Insert a Te atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.21 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiLaTi2O6\n_chemical_formula_sum \"Li1 La1 Ti2 O6\"\n_cell_length_a 5.50131621\n_cell_length_b 5.50131621\n_cell_length_c 5.50131621\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n La La1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ti Ti2 1.0 0.7499999999999999 0.75 0.75 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O3 1.0 0.0 2.3303061945892207e-17 0.4999999999999999 1.0000\n O O4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.4999999999999999 2.3303061945892207e-17 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiLaTi2O6Te\n_chemical_formula_sum \"Li1 La1 Ti2 O6 Te1\"\n_cell_length_a 5.50131621\n_cell_length_b 5.50131621\n_cell_length_c 5.50131621\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n La La1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ti Ti2 1.0 0.7499999999999999 0.75 0.75 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O3 1.0 0.0 2.3303061945892207e-17 0.4999999999999999 1.0000\n O O4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.4999999999999999 2.3303061945892207e-17 0.4999999999999999 1.0000\n Te Te1 1.0 0.11324999999999999 0.11325000000000006 0.5377499999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02c1638e-c86b-4575-8335-d086a6b8fad8", "mp_id": "mp-1204213", "action_prompt": "Insert a Li atom in the line between atoms at indices 35 and 53, and the inserted atom must be 1.26 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60\n_chemical_formula_sum \"Tb4 Nb4 S14 O60\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60Li\n_chemical_formula_sum \"Tb4 Nb4 S14 O60 Li1\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n Li Li1 1.0 0.84847775 0.567797577 0.15376769999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2ca1622-72e8-4042-b08f-8ff7ec499213", "mp_id": "mp-769628", "action_prompt": "Insert a Sc atom in the line between atoms at indices 19 and 13, and the inserted atom must be 5.27 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6Cr2O16\n_chemical_formula_sum \"Li8 V6 Cr2 O16\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6Cr2O16Sc\n_chemical_formula_sum \"Li8 V6 Cr2 O16 Sc1\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n Sc Sc1 1.0 0.5706744799999997 0.6503938760000002 0.5490026120000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f7ec9ee-4aa6-450f-9ed3-409cc6279547", "mp_id": "mp-569299", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 3, and the inserted atom must be 2.75 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4B8C8\n_chemical_formula_sum \"Be4 B8 C8\"\n_cell_length_a 4.701496\n_cell_length_b 5.433968\n_cell_length_c 6.133034\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.183627 0.49999999999999994 0.7966840000000001 1.0000\n Be Be2 1.0 0.183627 0.49999999999999994 0.203316 1.0000\n Be Be3 1.0 0.816373 0.0 0.703316 1.0000\n Be Be4 1.0 0.816373 0.0 0.29668400000000006 1.0000\n B B1 1.0 0.478564 0.0 0.49999999999999994 1.0000\n B B2 1.0 0.9917719999999999 0.7483310000000001 0.49999999999999994 1.0000\n B B3 1.0 0.49928399999999995 0.0 0.0 1.0000\n B B4 1.0 0.521436 0.49999999999999994 0.0 1.0000\n B B5 1.0 0.9917719999999999 0.251669 0.49999999999999994 1.0000\n B B6 1.0 0.008228 0.24833100000000002 0.0 1.0000\n B B7 1.0 0.500716 0.49999999999999994 0.49999999999999994 1.0000\n B B8 1.0 0.008228 0.7516689999999999 0.0 1.0000\n C C1 1.0 0.339829 0.256823 0.0 1.0000\n C C2 1.0 0.339829 0.743177 0.0 1.0000\n C C3 1.0 0.660171 0.756823 0.49999999999999994 1.0000\n C C4 1.0 0.166 0.49999999999999994 0.49999999999999994 1.0000\n C C5 1.0 0.834 0.0 0.0 1.0000\n C C6 1.0 0.8553310000000001 0.49999999999999994 0.0 1.0000\n C C7 1.0 0.660171 0.24317700000000003 0.49999999999999994 1.0000\n C C8 1.0 0.144669 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4B8C8U\n_chemical_formula_sum \"Be4 B8 C8 U1\"\n_cell_length_a 4.701496\n_cell_length_b 5.433968\n_cell_length_c 6.133034\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.183627 0.49999999999999994 0.7966840000000001 1.0000\n Be Be2 1.0 0.183627 0.49999999999999994 0.203316 1.0000\n Be Be3 1.0 0.816373 0.0 0.703316 1.0000\n Be Be4 1.0 0.816373 0.0 0.29668400000000006 1.0000\n B B1 1.0 0.478564 0.0 0.49999999999999994 1.0000\n B B2 1.0 0.9917719999999999 0.7483310000000001 0.49999999999999994 1.0000\n B B3 1.0 0.49928399999999995 0.0 0.0 1.0000\n B B4 1.0 0.521436 0.49999999999999994 0.0 1.0000\n B B5 1.0 0.9917719999999999 0.251669 0.49999999999999994 1.0000\n B B6 1.0 0.008228 0.24833100000000002 0.0 1.0000\n B B7 1.0 0.500716 0.49999999999999994 0.49999999999999994 1.0000\n B B8 1.0 0.008228 0.7516689999999999 0.0 1.0000\n C C1 1.0 0.339829 0.256823 0.0 1.0000\n C C2 1.0 0.339829 0.743177 0.0 1.0000\n C C3 1.0 0.660171 0.756823 0.49999999999999994 1.0000\n C C4 1.0 0.166 0.49999999999999994 0.49999999999999994 1.0000\n C C5 1.0 0.834 0.0 0.0 1.0000\n C C6 1.0 0.8553310000000001 0.49999999999999994 0.0 1.0000\n C C7 1.0 0.660171 0.24317700000000003 0.49999999999999994 1.0000\n C C8 1.0 0.144669 0.0 0.49999999999999994 1.0000\n U U1 1.0 0.880569034 0.273889146 0.371097656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a4e79be-4cdc-4cbc-b335-9e93523b0c48", "mp_id": "mp-1212808", "action_prompt": "Insert a Ge atom in the line between atoms at indices 1 and 8, and the inserted atom must be 3.67 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Rh2\n_chemical_formula_sum \"Dy8 Rh2\"\n_cell_length_a 7.58914232\n_cell_length_b 7.5891423200000006\n_cell_length_c 7.589142319999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.889299 0.8892990000000001 0.889299 1.0000\n Dy Dy2 1.0 0.8892990000000001 0.889299 0.332104 1.0000\n Dy Dy3 1.0 0.889299 0.33210400000000007 0.889299 1.0000\n Dy Dy4 1.0 0.36070100000000027 0.3607010000000001 0.9178959999999997 1.0000\n Dy Dy5 1.0 0.3607010000000002 0.36070099999999994 0.360701 1.0000\n Dy Dy6 1.0 0.33210400000000007 0.8892990000000001 0.889299 1.0000\n Dy Dy7 1.0 0.36070100000000027 0.917896 0.360701 1.0000\n Dy Dy8 1.0 0.9178960000000003 0.36070099999999994 0.360701 1.0000\n Rh Rh1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7500000000000001 0.7500000000000001 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Rh2Ge\n_chemical_formula_sum \"Dy8 Rh2 Ge1\"\n_cell_length_a 7.58914232\n_cell_length_b 7.5891423200000006\n_cell_length_c 7.589142319999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.889299 0.8892990000000001 0.889299 1.0000\n Dy Dy2 1.0 0.8892990000000001 0.889299 0.332104 1.0000\n Dy Dy3 1.0 0.889299 0.33210400000000007 0.889299 1.0000\n Dy Dy4 1.0 0.36070100000000027 0.3607010000000001 0.9178959999999997 1.0000\n Dy Dy5 1.0 0.3607010000000002 0.36070099999999994 0.360701 1.0000\n Dy Dy6 1.0 0.33210400000000007 0.8892990000000001 0.889299 1.0000\n Dy Dy7 1.0 0.36070100000000027 0.917896 0.360701 1.0000\n Dy Dy8 1.0 0.9178960000000003 0.36070099999999994 0.360701 1.0000\n Rh Rh1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7500000000000001 0.7500000000000001 0.7499999999999997 1.0000\n Ge Ge1 1.0 0.5720203150000002 0.5720203150000001 0.46893923999999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81f2ab90-910f-4cae-932f-80eae08414e3", "mp_id": "mp-1173625", "action_prompt": "Insert a O atom in the line between atoms at indices 8 and 45, and the inserted atom must be 8.61 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr20Mg6Fe4Mo10O60\n_chemical_formula_sum \"Sr20 Mg6 Fe4 Mo10 O60\"\n_cell_length_a 5.65487814\n_cell_length_b 56.61730067\n_cell_length_c 5.668843420000001\n_cell_angle_alpha 119.77604449\n_cell_angle_beta 119.74319130000002\n_cell_angle_gamma 90.24812879999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24968161 0.07496215 0.49974629 1.0000\n Sr Sr2 1.0 0.2500473999999999 0.1750058399999999 0.50029862 1.0000\n Sr Sr3 1.0 0.25005197000000023 0.27499294 0.5002602300000003 1.0000\n Sr Sr4 1.0 0.25009046 0.374994 0.50033725 1.0000\n Sr Sr5 1.0 0.25016082 0.4749046499999998 0.50044436 1.0000\n Sr Sr6 1.0 0.25648162999999996 0.5760814299999997 0.50899984 1.0000\n Sr Sr7 1.0 0.24655673000000008 0.6751189499999997 0.4965204200000001 1.0000\n Sr Sr8 1.0 0.25154565 0.7752279499999998 0.50677546 1.0000\n Sr Sr9 1.0 0.24735910000000003 0.87383102 0.48977010000000015 1.0000\n Sr Sr10 1.0 0.25049632 0.97504273 0.50071516 1.0000\n Sr Sr11 1.0 0.74983918 0.02509534999999999 0.49955564 1.0000\n Sr Sr12 1.0 0.7499095400000001 0.125006 0.49966275000000004 1.0000\n Sr Sr13 1.0 0.7499480300000001 0.22500705999999993 0.49973977 1.0000\n Sr Sr14 1.0 0.7499526 0.3249941599999999 0.49970138000000003 1.0000\n Sr Sr15 1.0 0.74950368 0.5249572699999998 0.49928484000000006 1.0000\n Sr Sr16 1.0 0.7526409 0.62616898 0.5102299 1.0000\n Sr Sr17 1.0 0.75031839 0.42503784999999966 0.50025371 1.0000\n Sr Sr18 1.0 0.74845435 0.7247720499999997 0.49322454 1.0000\n Sr Sr19 1.0 0.75344327 0.8248810499999999 0.5034795800000004 1.0000\n Sr Sr20 1.0 0.74351837 0.9239185699999998 0.49100016 1.0000\n Mg Mg1 1.0 0.00018683000000000003 8.299999999999996e-05 0.00022475 1.0000\n Mg Mg2 1.0 0.00015387999999999887 0.10004349999999995 0.00010176 1.0000\n Mg Mg3 1.0 5.481000000000059e-05 0.2000186 6.323e-05 1.0000\n Mg Mg4 1.0 0.9999451900000003 0.2999814 0.9999367700000001 1.0000\n Mg Mg5 1.0 0.9998461200000001 0.3999565 0.9998982400000002 1.0000\n Mg Mg6 1.0 0.99981317 0.49991699999999983 0.99977525 1.0000\n Fe Fe1 1.0 0.0034558899999999845 0.6006593999999996 0.00362873 1.0000\n Fe Fe2 1.0 0.99870343 0.6997513099999997 0.9973984400000001 1.0000\n Fe Fe3 1.0 0.0012965699999999856 0.8002486899999997 0.00260156 1.0000\n Fe Fe4 1.0 0.9965441099999999 0.8993405999999999 0.9963712700000001 1.0000\n Mo Mo1 1.0 0.49923187000000013 0.049862929999999986 0.9986739200000001 1.0000\n Mo Mo2 1.0 0.49990227000000004 0.14997934999999998 0.99982202 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.24999999999999992 0.0 1.0000\n Mo Mo4 1.0 0.50076813 0.45013706999999986 0.0013260800000000007 1.0000\n Mo Mo5 1.0 0.50009773 0.35002065 0.00017798 1.0000\n Mo Mo6 1.0 0.50032331 0.54976005 0.99900183 1.0000\n Mo Mo7 1.0 0.49724385 0.64982285 0.99880131 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.75 0.0 1.0000\n Mo Mo9 1.0 0.5027561499999998 0.8501771499999997 0.00119869 1.0000\n Mo Mo10 1.0 0.49967669000000003 0.95023995 0.0009981700000000007 1.0000\n O O1 1.0 0.25762971 0.0257007 0.51485179 1.0000\n O O2 1.0 0.25781272 0.12572782 0.51535893 1.0000\n O O3 1.0 0.25800496 0.22577958999999997 0.51573621 1.0000\n O O4 1.0 0.25819768 0.32583788999999985 0.51614818 1.0000\n O O5 1.0 0.25855859000000014 0.42596991999999995 0.5167774000000004 1.0000\n O O6 1.0 0.25896898 0.52574132 0.51747352 1.0000\n O O7 1.0 0.25047885 0.62323627 0.5013616 1.0000\n O O8 1.0 0.25996404999999995 0.7262947799999997 0.51901167 1.0000\n O O9 1.0 0.26011349999999994 0.82763867 0.53152913 1.0000\n O O10 1.0 0.25737572 0.9264089 0.51352345 1.0000\n O O11 1.0 0.22250362999999992 0.07039828 0.99873302 1.0000\n O O12 1.0 0.22288685999999996 0.17045822 0.9994333900000001 1.0000\n O O13 1.0 0.22306837 0.2705076599999998 0.99982963 1.0000\n O O14 1.0 0.22334884 0.3705661499999998 0.00035807000000000015 1.0000\n O O15 1.0 0.22443398 0.47068397999999984 0.00158241 1.0000\n O O16 1.0 0.21855614999999998 0.56999002 0.9961195900000002 1.0000\n O O17 1.0 0.21074370000000003 0.66928886 0.98873807 1.0000\n O O18 1.0 0.2214378 0.7698661599999997 0.00308331 1.0000\n O O19 1.0 0.21084827 0.8725910299999997 0.00802299 1.0000\n O O20 1.0 0.22493771000000007 0.97070724 0.00017514000000000006 1.0000\n O O21 1.0 0.29296313000000007 0.02215520999999999 0.9980192100000002 1.0000\n O O22 1.0 0.2939612100000001 0.12220059999999999 0.9993512000000001 1.0000\n O O23 1.0 0.2942261800000001 0.22225874999999992 0.9999210700000001 1.0000\n O O24 1.0 0.29438292000000005 0.32231079999999984 0.00027928 1.0000\n O O25 1.0 0.29446129 0.42239769 0.00092235 1.0000\n O O26 1.0 0.29417660999999995 0.52217817 0.9990008899999999 1.0000\n O O27 1.0 0.28848138 0.6194835 0.99658754 1.0000\n O O28 1.0 0.29487701 0.72163464 0.99470317 1.0000\n O O29 1.0 0.3038391 0.8224018799999998 0.01686439 1.0000\n O O30 1.0 0.2908255 0.9227774499999997 0.00202398 1.0000\n O O31 1.0 0.74144141 0.07403007999999996 0.4832226 1.0000\n O O32 1.0 0.7418023200000001 0.17416211000000004 0.48385182000000015 1.0000\n O O33 1.0 0.74199504 0.27422040999999997 0.4842637900000001 1.0000\n O O34 1.0 0.74218728 0.37427218 0.4846410700000002 1.0000\n O O35 1.0 0.7423702900000001 0.47429930000000003 0.4851482100000002 1.0000\n O O36 1.0 0.74262428 0.5735911 0.4864765500000002 1.0000\n O O37 1.0 0.7398865 0.67236133 0.46847087 1.0000\n O O38 1.0 0.7400359500000006 0.7737052199999999 0.48098833 1.0000\n O O39 1.0 0.74952115 0.87676373 0.49863840000000004 1.0000\n O O40 1.0 0.74103102 0.9742586799999997 0.48252648000000015 1.0000\n O O41 1.0 0.7055387099999999 0.07760231 0.9990776499999999 1.0000\n O O42 1.0 0.70561708 0.1776891999999999 0.99972072 1.0000\n O O43 1.0 0.70577382 0.27774125 7.893000000000005e-05 1.0000\n O O44 1.0 0.70603879 0.3777994 0.0006488 1.0000\n O O45 1.0 0.70703687 0.4778447899999999 0.00198079 1.0000\n O O46 1.0 0.7091745000000003 0.57722255 0.9979760200000001 1.0000\n O O47 1.0 0.6961609 0.6775981199999996 0.98313561 1.0000\n O O48 1.0 0.70512299 0.77836536 0.00529683 1.0000\n O O49 1.0 0.7115186200000001 0.8805165 0.0034124600000000013 1.0000\n O O50 1.0 0.7058233900000002 0.9778218299999997 0.0009991100000000008 1.0000\n O O51 1.0 0.7755660200000001 0.02931602000000001 0.9984175900000001 1.0000\n O O52 1.0 0.77665116 0.12943384999999996 0.9996419300000001 1.0000\n O O53 1.0 0.77693163 0.22949233999999996 0.00017037 1.0000\n O O54 1.0 0.77711314 0.32954178 0.0005666100000000004 1.0000\n O O55 1.0 0.77749637 0.42960171999999985 0.0012669800000000007 1.0000\n O O56 1.0 0.7750622900000003 0.52929276 0.9998248600000001 1.0000\n O O57 1.0 0.7891517300000002 0.62740897 0.9919770100000004 1.0000\n O O58 1.0 0.7785621999999998 0.7301338399999997 0.99691669 1.0000\n O O59 1.0 0.7892563 0.83071114 0.01126193 1.0000\n O O60 1.0 0.78144385 0.93000998 0.00388041 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr20Mg6Fe4Mo10O61\n_chemical_formula_sum \"Sr20 Mg6 Fe4 Mo10 O61\"\n_cell_length_a 5.65487814\n_cell_length_b 56.61730067\n_cell_length_c 5.668843420000001\n_cell_angle_alpha 119.77604449\n_cell_angle_beta 119.74319130000002\n_cell_angle_gamma 90.24812879999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24968161 0.07496215 0.49974629 1.0000\n Sr Sr2 1.0 0.2500473999999999 0.1750058399999999 0.50029862 1.0000\n Sr Sr3 1.0 0.25005197000000023 0.27499294 0.5002602300000003 1.0000\n Sr Sr4 1.0 0.25009046 0.374994 0.50033725 1.0000\n Sr Sr5 1.0 0.25016082 0.4749046499999998 0.50044436 1.0000\n Sr Sr6 1.0 0.25648162999999996 0.5760814299999997 0.50899984 1.0000\n Sr Sr7 1.0 0.24655673000000008 0.6751189499999997 0.4965204200000001 1.0000\n Sr Sr8 1.0 0.25154565 0.7752279499999998 0.50677546 1.0000\n Sr Sr9 1.0 0.24735910000000003 0.87383102 0.48977010000000015 1.0000\n Sr Sr10 1.0 0.25049632 0.97504273 0.50071516 1.0000\n Sr Sr11 1.0 0.74983918 0.02509534999999999 0.49955564 1.0000\n Sr Sr12 1.0 0.7499095400000001 0.125006 0.49966275000000004 1.0000\n Sr Sr13 1.0 0.7499480300000001 0.22500705999999993 0.49973977 1.0000\n Sr Sr14 1.0 0.7499526 0.3249941599999999 0.49970138000000003 1.0000\n Sr Sr15 1.0 0.74950368 0.5249572699999998 0.49928484000000006 1.0000\n Sr Sr16 1.0 0.7526409 0.62616898 0.5102299 1.0000\n Sr Sr17 1.0 0.75031839 0.42503784999999966 0.50025371 1.0000\n Sr Sr18 1.0 0.74845435 0.7247720499999997 0.49322454 1.0000\n Sr Sr19 1.0 0.75344327 0.8248810499999999 0.5034795800000004 1.0000\n Sr Sr20 1.0 0.74351837 0.9239185699999998 0.49100016 1.0000\n Mg Mg1 1.0 0.00018683000000000003 8.299999999999996e-05 0.00022475 1.0000\n Mg Mg2 1.0 0.00015387999999999887 0.10004349999999995 0.00010176 1.0000\n Mg Mg3 1.0 5.481000000000059e-05 0.2000186 6.323e-05 1.0000\n Mg Mg4 1.0 0.9999451900000003 0.2999814 0.9999367700000001 1.0000\n Mg Mg5 1.0 0.9998461200000001 0.3999565 0.9998982400000002 1.0000\n Mg Mg6 1.0 0.99981317 0.49991699999999983 0.99977525 1.0000\n Fe Fe1 1.0 0.0034558899999999845 0.6006593999999996 0.00362873 1.0000\n Fe Fe2 1.0 0.99870343 0.6997513099999997 0.9973984400000001 1.0000\n Fe Fe3 1.0 0.0012965699999999856 0.8002486899999997 0.00260156 1.0000\n Fe Fe4 1.0 0.9965441099999999 0.8993405999999999 0.9963712700000001 1.0000\n Mo Mo1 1.0 0.49923187000000013 0.049862929999999986 0.9986739200000001 1.0000\n Mo Mo2 1.0 0.49990227000000004 0.14997934999999998 0.99982202 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.24999999999999992 0.0 1.0000\n Mo Mo4 1.0 0.50076813 0.45013706999999986 0.0013260800000000007 1.0000\n Mo Mo5 1.0 0.50009773 0.35002065 0.00017798 1.0000\n Mo Mo6 1.0 0.50032331 0.54976005 0.99900183 1.0000\n Mo Mo7 1.0 0.49724385 0.64982285 0.99880131 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.75 0.0 1.0000\n Mo Mo9 1.0 0.5027561499999998 0.8501771499999997 0.00119869 1.0000\n Mo Mo10 1.0 0.49967669000000003 0.95023995 0.0009981700000000007 1.0000\n O O1 1.0 0.25762971 0.0257007 0.51485179 1.0000\n O O2 1.0 0.25781272 0.12572782 0.51535893 1.0000\n O O3 1.0 0.25800496 0.22577958999999997 0.51573621 1.0000\n O O4 1.0 0.25819768 0.32583788999999985 0.51614818 1.0000\n O O5 1.0 0.25855859000000014 0.42596991999999995 0.5167774000000004 1.0000\n O O6 1.0 0.25896898 0.52574132 0.51747352 1.0000\n O O7 1.0 0.25047885 0.62323627 0.5013616 1.0000\n O O8 1.0 0.25996404999999995 0.7262947799999997 0.51901167 1.0000\n O O9 1.0 0.26011349999999994 0.82763867 0.53152913 1.0000\n O O10 1.0 0.25737572 0.9264089 0.51352345 1.0000\n O O11 1.0 0.22250362999999992 0.07039828 0.99873302 1.0000\n O O12 1.0 0.22288685999999996 0.17045822 0.9994333900000001 1.0000\n O O13 1.0 0.22306837 0.2705076599999998 0.99982963 1.0000\n O O14 1.0 0.22334884 0.3705661499999998 0.00035807000000000015 1.0000\n O O15 1.0 0.22443398 0.47068397999999984 0.00158241 1.0000\n O O16 1.0 0.21855614999999998 0.56999002 0.9961195900000002 1.0000\n O O17 1.0 0.21074370000000003 0.66928886 0.98873807 1.0000\n O O18 1.0 0.2214378 0.7698661599999997 0.00308331 1.0000\n O O19 1.0 0.21084827 0.8725910299999997 0.00802299 1.0000\n O O20 1.0 0.22493771000000007 0.97070724 0.00017514000000000006 1.0000\n O O21 1.0 0.29296313000000007 0.02215520999999999 0.9980192100000002 1.0000\n O O22 1.0 0.2939612100000001 0.12220059999999999 0.9993512000000001 1.0000\n O O23 1.0 0.2942261800000001 0.22225874999999992 0.9999210700000001 1.0000\n O O24 1.0 0.29438292000000005 0.32231079999999984 0.00027928 1.0000\n O O25 1.0 0.29446129 0.42239769 0.00092235 1.0000\n O O26 1.0 0.29417660999999995 0.52217817 0.9990008899999999 1.0000\n O O27 1.0 0.28848138 0.6194835 0.99658754 1.0000\n O O28 1.0 0.29487701 0.72163464 0.99470317 1.0000\n O O29 1.0 0.3038391 0.8224018799999998 0.01686439 1.0000\n O O30 1.0 0.2908255 0.9227774499999997 0.00202398 1.0000\n O O31 1.0 0.74144141 0.07403007999999996 0.4832226 1.0000\n O O32 1.0 0.7418023200000001 0.17416211000000004 0.48385182000000015 1.0000\n O O33 1.0 0.74199504 0.27422040999999997 0.4842637900000001 1.0000\n O O34 1.0 0.74218728 0.37427218 0.4846410700000002 1.0000\n O O35 1.0 0.7423702900000001 0.47429930000000003 0.4851482100000002 1.0000\n O O36 1.0 0.74262428 0.5735911 0.4864765500000002 1.0000\n O O37 1.0 0.7398865 0.67236133 0.46847087 1.0000\n O O38 1.0 0.7400359500000006 0.7737052199999999 0.48098833 1.0000\n O O39 1.0 0.74952115 0.87676373 0.49863840000000004 1.0000\n O O40 1.0 0.74103102 0.9742586799999997 0.48252648000000015 1.0000\n O O41 1.0 0.7055387099999999 0.07760231 0.9990776499999999 1.0000\n O O42 1.0 0.70561708 0.1776891999999999 0.99972072 1.0000\n O O43 1.0 0.70577382 0.27774125 7.893000000000005e-05 1.0000\n O O44 1.0 0.70603879 0.3777994 0.0006488 1.0000\n O O45 1.0 0.70703687 0.4778447899999999 0.00198079 1.0000\n O O46 1.0 0.7091745000000003 0.57722255 0.9979760200000001 1.0000\n O O47 1.0 0.6961609 0.6775981199999996 0.98313561 1.0000\n O O48 1.0 0.70512299 0.77836536 0.00529683 1.0000\n O O49 1.0 0.7115186200000001 0.8805165 0.0034124600000000013 1.0000\n O O50 1.0 0.7058233900000002 0.9778218299999997 0.0009991100000000008 1.0000\n O O51 1.0 0.7755660200000001 0.02931602000000001 0.9984175900000001 1.0000\n O O52 1.0 0.77665116 0.12943384999999996 0.9996419300000001 1.0000\n O O53 1.0 0.77693163 0.22949233999999996 0.00017037 1.0000\n O O54 1.0 0.77711314 0.32954178 0.0005666100000000004 1.0000\n O O55 1.0 0.77749637 0.42960171999999985 0.0012669800000000007 1.0000\n O O56 1.0 0.7750622900000003 0.52929276 0.9998248600000001 1.0000\n O O57 1.0 0.7891517300000002 0.62740897 0.9919770100000004 1.0000\n O O58 1.0 0.7785621999999998 0.7301338399999997 0.99691669 1.0000\n O O59 1.0 0.7892563 0.83071114 0.01126193 1.0000\n O O60 1.0 0.78144385 0.93000998 0.00388041 1.0000\n O O61 1.0 0.2524093978000001 0.7224120004999999 0.5018210877000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2265f752-8185-4e91-992e-13feecca3eb1", "mp_id": "mp-755804", "action_prompt": "Insert a Rg atom in the line between atoms at indices 17 and 6, and the inserted atom must be 4.26 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu6TeO12\n_chemical_formula_sum \"Lu6 Te1 O12\"\n_cell_length_a 6.27780857\n_cell_length_b 6.27780881\n_cell_length_c 6.27780799\n_cell_angle_alpha 98.83322104\n_cell_angle_beta 98.83322721000002\n_cell_angle_gamma 98.83321398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.14461448 0.3188007 0.60926423 1.0000\n Lu Lu2 1.0 0.39073577 0.8553855199999999 0.6811992999999998 1.0000\n Lu Lu3 1.0 0.3188007000000001 0.60926423 0.14461448 1.0000\n Lu Lu4 1.0 0.6811993000000005 0.39073577000000004 0.85538552 1.0000\n Lu Lu5 1.0 0.60926423 0.14461448 0.3188007 1.0000\n Lu Lu6 1.0 0.85538552 0.6811993 0.39073577 1.0000\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.036492880000000005 0.9232833 0.69910011 1.0000\n O O2 1.0 0.07671670000000003 0.30089989 0.96350712 1.0000\n O O3 1.0 0.17732911000000004 0.59083335 0.42882997999999994 1.0000\n O O4 1.0 0.30089989 0.96350712 0.0767167 1.0000\n O O5 1.0 0.40916665 0.57117002 0.82267089 1.0000\n O O6 1.0 0.42882998 0.17732911 0.59083335 1.0000\n O O7 1.0 0.57117002 0.82267089 0.40916664999999997 1.0000\n O O8 1.0 0.5908333500000001 0.4288299800000001 0.17732911 1.0000\n O O9 1.0 0.6991001100000002 0.03649288 0.9232833 1.0000\n O O10 1.0 0.82267089 0.40916665 0.57117002 1.0000\n O O11 1.0 0.9232833 0.6991001100000002 0.03649288 1.0000\n O O12 1.0 0.9635071200000002 0.07671670000000003 0.30089989 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu6TeO12Rg\n_chemical_formula_sum \"Lu6 Te1 O12 Rg1\"\n_cell_length_a 6.27780857\n_cell_length_b 6.27780881\n_cell_length_c 6.27780799\n_cell_angle_alpha 98.83322104\n_cell_angle_beta 98.83322721000002\n_cell_angle_gamma 98.83321398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.14461448 0.3188007 0.60926423 1.0000\n Lu Lu2 1.0 0.39073577 0.8553855199999999 0.6811992999999998 1.0000\n Lu Lu3 1.0 0.3188007000000001 0.60926423 0.14461448 1.0000\n Lu Lu4 1.0 0.6811993000000005 0.39073577000000004 0.85538552 1.0000\n Lu Lu5 1.0 0.60926423 0.14461448 0.3188007 1.0000\n Lu Lu6 1.0 0.85538552 0.6811993 0.39073577 1.0000\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.036492880000000005 0.9232833 0.69910011 1.0000\n O O2 1.0 0.07671670000000003 0.30089989 0.96350712 1.0000\n O O3 1.0 0.17732911000000004 0.59083335 0.42882997999999994 1.0000\n O O4 1.0 0.30089989 0.96350712 0.0767167 1.0000\n O O5 1.0 0.40916665 0.57117002 0.82267089 1.0000\n O O6 1.0 0.42882998 0.17732911 0.59083335 1.0000\n O O7 1.0 0.57117002 0.82267089 0.40916664999999997 1.0000\n O O8 1.0 0.5908333500000001 0.4288299800000001 0.17732911 1.0000\n O O9 1.0 0.6991001100000002 0.03649288 0.9232833 1.0000\n O O10 1.0 0.82267089 0.40916665 0.57117002 1.0000\n O O11 1.0 0.9232833 0.6991001100000002 0.03649288 1.0000\n O O12 1.0 0.9635071200000002 0.07671670000000003 0.30089989 1.0000\n Rg Rg1 1.0 0.33330527130000004 0.25237513971000003 0.01317392968 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12f775a1-5df9-4aab-a8cb-e151c806703c", "mp_id": "mp-1180177", "action_prompt": "Insert a Ds atom in the line between atoms at indices 18 and 15, and the inserted atom must be 7.02 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4N4Cl12\n_chemical_formula_sum \"Mn4 N4 Cl12\"\n_cell_length_a 6.64319472\n_cell_length_b 6.64319472\n_cell_length_c 9.495138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.34296178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 5.849264924433899e-17 0.49999999999999983 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn4 1.0 5.849264924433899e-17 0.49999999999999983 0.0 1.0000\n N N1 1.0 0.9861590000000001 0.013840999999999994 0.25 1.0000\n N N2 1.0 0.013841000000000003 0.986159 0.75 1.0000\n N N3 1.0 0.4860820000000002 0.5139179999999999 0.25 1.0000\n N N4 1.0 0.513917 0.486082 0.75 1.0000\n Cl Cl1 1.0 0.5198740000000001 0.017171999999999993 0.25 1.0000\n Cl Cl2 1.0 0.017172000000000003 0.519874 0.75 1.0000\n Cl Cl3 1.0 0.48012600000000005 0.9828279999999998 0.75 1.0000\n Cl Cl4 1.0 0.9828280000000004 0.480126 0.25 1.0000\n Cl Cl5 1.0 0.704213 0.7042129999999998 0.49999999999999994 1.0000\n Cl Cl6 1.0 0.704213 0.7042129999999998 0.0 1.0000\n Cl Cl7 1.0 0.295787 0.295787 0.49999999999999994 1.0000\n Cl Cl8 1.0 0.295787 0.295787 0.0 1.0000\n Cl Cl9 1.0 0.791939 0.20806099999999997 0.518072 1.0000\n Cl Cl10 1.0 0.20806100000000005 0.791939 0.481928 1.0000\n Cl Cl11 1.0 0.791939 0.20806099999999997 0.9819280000000001 1.0000\n Cl Cl12 1.0 0.20806100000000005 0.791939 0.018072 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4N4Cl12Ds\n_chemical_formula_sum \"Mn4 N4 Cl12 Ds1\"\n_cell_length_a 6.64319472\n_cell_length_b 6.64319472\n_cell_length_c 9.495138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.34296178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 5.849264924433899e-17 0.49999999999999983 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn4 1.0 5.849264924433899e-17 0.49999999999999983 0.0 1.0000\n N N1 1.0 0.9861590000000001 0.013840999999999994 0.25 1.0000\n N N2 1.0 0.013841000000000003 0.986159 0.75 1.0000\n N N3 1.0 0.4860820000000002 0.5139179999999999 0.25 1.0000\n N N4 1.0 0.513917 0.486082 0.75 1.0000\n Cl Cl1 1.0 0.5198740000000001 0.017171999999999993 0.25 1.0000\n Cl Cl2 1.0 0.017172000000000003 0.519874 0.75 1.0000\n Cl Cl3 1.0 0.48012600000000005 0.9828279999999998 0.75 1.0000\n Cl Cl4 1.0 0.9828280000000004 0.480126 0.25 1.0000\n Cl Cl5 1.0 0.704213 0.7042129999999998 0.49999999999999994 1.0000\n Cl Cl6 1.0 0.704213 0.7042129999999998 0.0 1.0000\n Cl Cl7 1.0 0.295787 0.295787 0.49999999999999994 1.0000\n Cl Cl8 1.0 0.295787 0.295787 0.0 1.0000\n Cl Cl9 1.0 0.791939 0.20806099999999997 0.518072 1.0000\n Cl Cl10 1.0 0.20806100000000005 0.791939 0.481928 1.0000\n Cl Cl11 1.0 0.791939 0.20806099999999997 0.9819280000000001 1.0000\n Cl Cl12 1.0 0.20806100000000005 0.791939 0.018072 1.0000\n Ds Ds1 1.0 0.440167232 0.270258734 0.2857410480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4df6750c-1c75-4dcc-97ba-d1ba23dd1f5f", "mp_id": "mp-1213024", "action_prompt": "Insert a Fl atom in the line between atoms at indices 20 and 14, and the inserted atom must be 1.55 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Ge6Pt18\n_chemical_formula_sum \"Er4 Ge6 Pt18\"\n_cell_length_a 7.81079378\n_cell_length_b 7.81079378\n_cell_length_c 10.08773752\n_cell_angle_alpha 67.10766358\n_cell_angle_beta 67.10766358\n_cell_angle_gamma 60.213991459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.41567200000000004 0.244351 0.25069 1.0000\n Er Er2 1.0 0.5843280000000001 0.7556489999999999 0.74931 1.0000\n Er Er3 1.0 0.755649 0.584328 0.24931000000000003 1.0000\n Er Er4 1.0 0.2443510000000001 0.4156719999999999 0.75069 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge2 1.0 1.7056750787116387e-16 0.4999999999999998 0.4999999999999999 1.0000\n Ge Ge3 1.0 0.639185 0.18174999999999994 0.497826 1.0000\n Ge Ge4 1.0 0.36081500000000005 0.8182499999999999 0.502174 1.0000\n Ge Ge5 1.0 0.81825 0.360815 0.002174 1.0000\n Ge Ge6 1.0 0.18175000000000005 0.6391849999999997 0.9978260000000001 1.0000\n Pt Pt1 1.0 0.2965750000000002 0.9161729999999996 0.256638 1.0000\n Pt Pt2 1.0 0.703425 0.08382700000000003 0.743362 1.0000\n Pt Pt3 1.0 0.08382699999999994 0.703425 0.24336200000000002 1.0000\n Pt Pt4 1.0 0.916173 0.296575 0.756638 1.0000\n Pt Pt5 1.0 0.47803700000000005 0.6394979999999999 0.077959 1.0000\n Pt Pt6 1.0 0.5219630000000001 0.36050199999999993 0.922041 1.0000\n Pt Pt7 1.0 0.3605020000000005 0.521963 0.422041 1.0000\n Pt Pt8 1.0 0.6394980000000003 0.47803699999999966 0.577959 1.0000\n Pt Pt9 1.0 0.8653610000000006 0.134639 0.25 1.0000\n Pt Pt10 1.0 0.13463900000000004 0.865361 0.75 1.0000\n Pt Pt11 1.0 0.8002870000000003 0.9793529999999998 0.072056 1.0000\n Pt Pt12 1.0 0.199713 0.020647000000000006 0.9279439999999999 1.0000\n Pt Pt13 1.0 0.020647000000000006 0.199713 0.427944 1.0000\n Pt Pt14 1.0 0.979353 0.800287 0.572056 1.0000\n Pt Pt15 1.0 0.6930710000000001 0.860047 0.421243 1.0000\n Pt Pt16 1.0 0.306929 0.139953 0.578757 1.0000\n Pt Pt17 1.0 0.13995300000000005 0.30692899999999995 0.078757 1.0000\n Pt Pt18 1.0 0.8600470000000002 0.6930709999999997 0.921243 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Ge6Pt18Fl\n_chemical_formula_sum \"Er4 Ge6 Pt18 Fl1\"\n_cell_length_a 7.81079378\n_cell_length_b 7.81079378\n_cell_length_c 10.08773752\n_cell_angle_alpha 67.10766358\n_cell_angle_beta 67.10766358\n_cell_angle_gamma 60.213991459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.41567200000000004 0.244351 0.25069 1.0000\n Er Er2 1.0 0.5843280000000001 0.7556489999999999 0.74931 1.0000\n Er Er3 1.0 0.755649 0.584328 0.24931000000000003 1.0000\n Er Er4 1.0 0.2443510000000001 0.4156719999999999 0.75069 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge2 1.0 1.7056750787116387e-16 0.4999999999999998 0.4999999999999999 1.0000\n Ge Ge3 1.0 0.639185 0.18174999999999994 0.497826 1.0000\n Ge Ge4 1.0 0.36081500000000005 0.8182499999999999 0.502174 1.0000\n Ge Ge5 1.0 0.81825 0.360815 0.002174 1.0000\n Ge Ge6 1.0 0.18175000000000005 0.6391849999999997 0.9978260000000001 1.0000\n Pt Pt1 1.0 0.2965750000000002 0.9161729999999996 0.256638 1.0000\n Pt Pt2 1.0 0.703425 0.08382700000000003 0.743362 1.0000\n Pt Pt3 1.0 0.08382699999999994 0.703425 0.24336200000000002 1.0000\n Pt Pt4 1.0 0.916173 0.296575 0.756638 1.0000\n Pt Pt5 1.0 0.47803700000000005 0.6394979999999999 0.077959 1.0000\n Pt Pt6 1.0 0.5219630000000001 0.36050199999999993 0.922041 1.0000\n Pt Pt7 1.0 0.3605020000000005 0.521963 0.422041 1.0000\n Pt Pt8 1.0 0.6394980000000003 0.47803699999999966 0.577959 1.0000\n Pt Pt9 1.0 0.8653610000000006 0.134639 0.25 1.0000\n Pt Pt10 1.0 0.13463900000000004 0.865361 0.75 1.0000\n Pt Pt11 1.0 0.8002870000000003 0.9793529999999998 0.072056 1.0000\n Pt Pt12 1.0 0.199713 0.020647000000000006 0.9279439999999999 1.0000\n Pt Pt13 1.0 0.020647000000000006 0.199713 0.427944 1.0000\n Pt Pt14 1.0 0.979353 0.800287 0.572056 1.0000\n Pt Pt15 1.0 0.6930710000000001 0.860047 0.421243 1.0000\n Pt Pt16 1.0 0.306929 0.139953 0.578757 1.0000\n Pt Pt17 1.0 0.13995300000000005 0.30692899999999995 0.078757 1.0000\n Pt Pt18 1.0 0.8600470000000002 0.6930709999999997 0.921243 1.0000\n Fl Fl1 1.0 0.6878217500000002 0.8607436049999998 0.074116147 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f827b07b-398e-49ac-9eda-c4d2f9194390", "mp_id": "mp-642735", "action_prompt": "Insert a Ni atom in the line between atoms at indices 11 and 10, and the inserted atom must be 2.85 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4H8Pt2\n_chemical_formula_sum \"Rb4 H8 Pt2\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4H8Pt2Ni\n_chemical_formula_sum \"Rb4 H8 Pt2 Ni1\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.4567008300800001 0.4567008300800001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "738185e8-d7cc-4384-a641-d94c979e0136", "mp_id": "mp-2217675", "action_prompt": "Insert a Hg atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.12 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6\"\n_cell_length_a 4.99243128\n_cell_length_b 5.73153045\n_cell_length_c 5.54050531\n_cell_angle_alpha 69.57045259\n_cell_angle_beta 115.15394843\n_cell_angle_gamma 112.72876431000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35949119 0.22930362 0.33208084 1.0000\n Mn Mn1 1.0 0.7327848900000002 0.45638021 0.9151534700000001 1.0000\n Mn Mn2 1.0 0.51806165 0.88156138 0.05173212 1.0000\n Al Al1 1.0 0.9403981600000001 0.10207227999999999 0.61880844 1.0000\n Al Al2 1.0 0.0647448199999999 0.6591813799999998 0.47773096 1.0000\n O O1 1.0 0.021993690000000052 0.78904636 0.71847334 1.0000\n O O2 1.0 0.65729002 0.12782186 0.71408884 1.0000\n O O3 1.0 0.24312084999999994 0.39824054999999997 0.70145001 1.0000\n O O4 1.0 0.67865731 0.5557684099999999 0.24201619000000002 1.0000\n O O5 1.0 0.28234644999999997 0.88406403 0.27478977 1.0000\n O O6 1.0 0.9136099500000001 0.18044793 0.26617703 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Al2O6Hg\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6 Hg1\"\n_cell_length_a 4.99243128\n_cell_length_b 5.73153045\n_cell_length_c 5.54050531\n_cell_angle_alpha 69.57045259\n_cell_angle_beta 115.15394843\n_cell_angle_gamma 112.72876431000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35949119 0.22930362 0.33208084 1.0000\n Mn Mn1 1.0 0.7327848900000002 0.45638021 0.9151534700000001 1.0000\n Mn Mn2 1.0 0.51806165 0.88156138 0.05173212 1.0000\n Al Al1 1.0 0.9403981600000001 0.10207227999999999 0.61880844 1.0000\n Al Al2 1.0 0.0647448199999999 0.6591813799999998 0.47773096 1.0000\n O O1 1.0 0.021993690000000052 0.78904636 0.71847334 1.0000\n O O2 1.0 0.65729002 0.12782186 0.71408884 1.0000\n O O3 1.0 0.24312084999999994 0.39824054999999997 0.70145001 1.0000\n O O4 1.0 0.67865731 0.5557684099999999 0.24201619000000002 1.0000\n O O5 1.0 0.28234644999999997 0.88406403 0.27478977 1.0000\n O O6 1.0 0.9136099500000001 0.18044793 0.26617703 1.0000\n Hg Hg1 1.0 0.67293087628 0.4410787345999999 0.36853166020000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1ea25c0-aa7d-45f9-9d7d-4ef38c4f8566", "mp_id": "mp-18411", "action_prompt": "Insert a Se atom in the line between atoms at indices 9 and 23, and the inserted atom must be 7.77 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Ge4Se12\n_chemical_formula_sum \"Na12 Ge4 Se12\"\n_cell_length_a 11.90035661\n_cell_length_b 8.2376087\n_cell_length_c 8.37020124\n_cell_angle_alpha 60.720833670000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.27075968999999994 0.22271206000000007 0.5327119299999998 1.0000\n Na Na2 1.0 0.7707596899999998 0.2772879399999999 0.46728807 1.0000\n Na Na3 1.0 0.72924031 0.77728794 0.46728807 1.0000\n Na Na4 1.0 0.22924031 0.72271206 0.5327119299999998 1.0000\n Na Na5 1.0 0.55928363 0.014384630000000157 0.7703858299999997 1.0000\n Na Na6 1.0 0.05928362999999998 0.48561537 0.22961417 1.0000\n Na Na7 1.0 0.4407163699999999 0.98561537 0.22961417 1.0000\n Na Na8 1.0 0.94071637 0.5143846300000003 0.7703858299999997 1.0000\n Na Na9 1.0 0.16285048999999996 0.9762249300000001 0.0054270399999999976 1.0000\n Na Na10 1.0 0.6628504899999998 0.5237750700000001 0.9945729599999997 1.0000\n Na Na11 1.0 0.8371495099999999 0.02377507000000012 0.9945729599999997 1.0000\n Na Na12 1.0 0.33714951 0.47622493 0.0054270399999999976 1.0000\n Ge Ge1 1.0 0.9900953299999999 0.96258654 0.65941309 1.0000\n Ge Ge2 1.0 0.49009533 0.53741346 0.34058691 1.0000\n Ge Ge3 1.0 0.00990467 0.03741345999999999 0.34058691 1.0000\n Ge Ge4 1.0 0.5099046699999998 0.46258654 0.65941309 1.0000\n Se Se1 1.0 0.38047050999999993 0.22676510000000005 0.83856022 1.0000\n Se Se2 1.0 0.88047051 0.27323490000000006 0.16143977999999995 1.0000\n Se Se3 1.0 0.61952949 0.7732349 0.16143977999999995 1.0000\n Se Se4 1.0 0.11952948999999997 0.7267651 0.83856022 1.0000\n Se Se5 1.0 0.46981398 0.7368681700000003 0.6696550799999997 1.0000\n Se Se6 1.0 0.96981398 0.76313183 0.3303449199999998 1.0000\n Se Se7 1.0 0.53018602 0.26313183 0.3303449199999998 1.0000\n Se Se8 1.0 0.030186019999999997 0.2368681700000001 0.6696550799999997 1.0000\n Se Se9 1.0 0.6976192899999999 0.3651058 0.74603802 1.0000\n Se Se10 1.0 0.19761929 0.13489420000000002 0.2539619799999999 1.0000\n Se Se11 1.0 0.30238071 0.6348942 0.2539619799999999 1.0000\n Se Se12 1.0 0.80238071 0.8651058 0.74603802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Ge4Se13\n_chemical_formula_sum \"Na12 Ge4 Se13\"\n_cell_length_a 11.90035661\n_cell_length_b 8.2376087\n_cell_length_c 8.37020124\n_cell_angle_alpha 60.720833670000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.27075968999999994 0.22271206000000007 0.5327119299999998 1.0000\n Na Na2 1.0 0.7707596899999998 0.2772879399999999 0.46728807 1.0000\n Na Na3 1.0 0.72924031 0.77728794 0.46728807 1.0000\n Na Na4 1.0 0.22924031 0.72271206 0.5327119299999998 1.0000\n Na Na5 1.0 0.55928363 0.014384630000000157 0.7703858299999997 1.0000\n Na Na6 1.0 0.05928362999999998 0.48561537 0.22961417 1.0000\n Na Na7 1.0 0.4407163699999999 0.98561537 0.22961417 1.0000\n Na Na8 1.0 0.94071637 0.5143846300000003 0.7703858299999997 1.0000\n Na Na9 1.0 0.16285048999999996 0.9762249300000001 0.0054270399999999976 1.0000\n Na Na10 1.0 0.6628504899999998 0.5237750700000001 0.9945729599999997 1.0000\n Na Na11 1.0 0.8371495099999999 0.02377507000000012 0.9945729599999997 1.0000\n Na Na12 1.0 0.33714951 0.47622493 0.0054270399999999976 1.0000\n Ge Ge1 1.0 0.9900953299999999 0.96258654 0.65941309 1.0000\n Ge Ge2 1.0 0.49009533 0.53741346 0.34058691 1.0000\n Ge Ge3 1.0 0.00990467 0.03741345999999999 0.34058691 1.0000\n Ge Ge4 1.0 0.5099046699999998 0.46258654 0.65941309 1.0000\n Se Se1 1.0 0.38047050999999993 0.22676510000000005 0.83856022 1.0000\n Se Se2 1.0 0.88047051 0.27323490000000006 0.16143977999999995 1.0000\n Se Se3 1.0 0.61952949 0.7732349 0.16143977999999995 1.0000\n Se Se4 1.0 0.11952948999999997 0.7267651 0.83856022 1.0000\n Se Se5 1.0 0.46981398 0.7368681700000003 0.6696550799999997 1.0000\n Se Se6 1.0 0.96981398 0.76313183 0.3303449199999998 1.0000\n Se Se7 1.0 0.53018602 0.26313183 0.3303449199999998 1.0000\n Se Se8 1.0 0.030186019999999997 0.2368681700000001 0.6696550799999997 1.0000\n Se Se9 1.0 0.6976192899999999 0.3651058 0.74603802 1.0000\n Se Se10 1.0 0.19761929 0.13489420000000002 0.2539619799999999 1.0000\n Se Se11 1.0 0.30238071 0.6348942 0.2539619799999999 1.0000\n Se Se12 1.0 0.80238071 0.8651058 0.74603802 1.0000\n Se Se13 1.0 0.09914644722999995 0.2681410221 0.7050711289199998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72b2c98c-20e7-413f-9e95-fe94e65399a1", "mp_id": "mp-752888", "action_prompt": "Insert a Og atom in the line between atoms at indices 0 and 8, and the inserted atom must be 1.35 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cu2Si2O8\n_chemical_formula_sum \"Li4 Cu2 Si2 O8\"\n_cell_length_a 5.27264671\n_cell_length_b 5.27264671\n_cell_length_c 6.30294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.70135550000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.310215 0.310215 0.4999999999999999 1.0000\n Li Li2 1.0 0.8160470000000001 0.18395299999999998 0.75 1.0000\n Li Li3 1.0 0.18395300000000006 0.8160469999999999 0.25 1.0000\n Li Li4 1.0 0.689785 0.689785 0.0 1.0000\n Cu Cu1 1.0 0.8173450000000001 0.18265499999999998 0.25 1.0000\n Cu Cu2 1.0 0.18265500000000004 0.8173449999999999 0.75 1.0000\n Si Si1 1.0 0.327922 0.327922 0.0 1.0000\n Si Si2 1.0 0.672078 0.6720779999999998 0.4999999999999999 1.0000\n O O1 1.0 0.197947 0.19539499999999999 0.214743 1.0000\n O O2 1.0 0.195395 0.19794699999999998 0.785257 1.0000\n O O3 1.0 0.638927 0.301422 0.00076 1.0000\n O O4 1.0 0.301422 0.638927 0.99924 1.0000\n O O5 1.0 0.36107300000000003 0.698578 0.50076 1.0000\n O O6 1.0 0.698578 0.361073 0.49924 1.0000\n O O7 1.0 0.8020530000000001 0.8046049999999998 0.714743 1.0000\n O O8 1.0 0.8046050000000001 0.8020529999999998 0.285257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cu2Si2O8Og\n_chemical_formula_sum \"Li4 Cu2 Si2 O8 Og1\"\n_cell_length_a 5.27264671\n_cell_length_b 5.27264671\n_cell_length_c 6.30294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.70135550000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.310215 0.310215 0.4999999999999999 1.0000\n Li Li2 1.0 0.8160470000000001 0.18395299999999998 0.75 1.0000\n Li Li3 1.0 0.18395300000000006 0.8160469999999999 0.25 1.0000\n Li Li4 1.0 0.689785 0.689785 0.0 1.0000\n Cu Cu1 1.0 0.8173450000000001 0.18265499999999998 0.25 1.0000\n Cu Cu2 1.0 0.18265500000000004 0.8173449999999999 0.75 1.0000\n Si Si1 1.0 0.327922 0.327922 0.0 1.0000\n Si Si2 1.0 0.672078 0.6720779999999998 0.4999999999999999 1.0000\n O O1 1.0 0.197947 0.19539499999999999 0.214743 1.0000\n O O2 1.0 0.195395 0.19794699999999998 0.785257 1.0000\n O O3 1.0 0.638927 0.301422 0.00076 1.0000\n O O4 1.0 0.301422 0.638927 0.99924 1.0000\n O O5 1.0 0.36107300000000003 0.698578 0.50076 1.0000\n O O6 1.0 0.698578 0.361073 0.49924 1.0000\n O O7 1.0 0.8020530000000001 0.8046049999999998 0.714743 1.0000\n O O8 1.0 0.8046050000000001 0.8020529999999998 0.285257 1.0000\n Og Og1 1.0 0.233760492 0.23202257999999998 0.30573998299999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4286959d-87ec-4310-bf0d-d7944d9ce5cb", "mp_id": "mp-735491", "action_prompt": "Insert a Cf atom in the line between atoms at indices 9 and 43, and the inserted atom must be 0.71 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg2H24Cl6O12\n_chemical_formula_sum \"Ca1 Mg2 H24 Cl6 O12\"\n_cell_length_a 8.277824\n_cell_length_b 8.954916900000002\n_cell_length_c 13.061188509999997\n_cell_angle_alpha 106.75466694\n_cell_angle_beta 90.4882698\n_cell_angle_gamma 107.10080546999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8109970000000003 0.374316 0.48778599999999994 1.0000\n Mg Mg2 1.0 0.189003 0.625684 0.512214 1.0000\n H H1 1.0 0.900264 0.690535 0.975088 1.0000\n H H2 1.0 0.43281300000000017 0.62851 0.02516 1.0000\n H H3 1.0 0.642003 0.377692 0.597612 1.0000\n H H4 1.0 0.09973599999999996 0.3094649999999998 0.024912 1.0000\n H H5 1.0 0.5671870000000003 0.37148999999999993 0.9748399999999999 1.0000\n H H6 1.0 0.357997 0.622308 0.402388 1.0000\n H H7 1.0 0.189755 0.892811 0.43400299999999997 1.0000\n H H8 1.0 0.8026999999999999 0.5000819999999998 0.097123 1.0000\n H H9 1.0 0.029424 0.292984 0.981617 1.0000\n H H10 1.0 0.810245 0.107189 0.565997 1.0000\n H H11 1.0 0.19730000000000003 0.49991800000000003 0.902877 1.0000\n H H12 1.0 0.9705760000000001 0.707016 0.018383 1.0000\n H H13 1.0 0.414097 0.636283 0.792275 1.0000\n H H14 1.0 0.8358660000000004 0.879089 0.421571 1.0000\n H H15 1.0 0.23528400000000008 0.502945 0.634948 1.0000\n H H16 1.0 0.585903 0.3637169999999998 0.207725 1.0000\n H H17 1.0 0.16413400000000003 0.12091100000000009 0.578429 1.0000\n H H18 1.0 0.764716 0.497055 0.365052 1.0000\n H H19 1.0 0.532041 0.371767 0.92188 1.0000\n H H20 1.0 0.27131900000000014 0.877998 0.415642 1.0000\n H H21 1.0 0.8477270000000001 0.918624 0.37759499999999996 1.0000\n H H22 1.0 0.4679590000000001 0.6282329999999998 0.07812 1.0000\n H H23 1.0 0.7286810000000004 0.12200200000000007 0.584358 1.0000\n H H24 1.0 0.15227300000000007 0.08137599999999999 0.622405 1.0000\n Cl Cl1 1.0 0.655785 0.942084 0.98808 1.0000\n Cl Cl2 1.0 0.46833400000000003 0.761707 0.566506 1.0000\n Cl Cl3 1.0 0.9312230000000004 0.66786 0.56416 1.0000\n Cl Cl4 1.0 0.344215 0.057916 0.011919999999999998 1.0000\n Cl Cl5 1.0 0.5316660000000003 0.238293 0.433494 1.0000\n Cl Cl6 1.0 0.068777 0.33214 0.43584 1.0000\n O O1 1.0 0.6995930000000004 0.370762 0.185459 1.0000\n O O2 1.0 0.741639 0.52745 0.16043 1.0000\n O O3 1.0 0.760489 0.842493 0.8969449999999999 1.0000\n O O4 1.0 0.30040700000000015 0.629238 0.814541 1.0000\n O O5 1.0 0.258361 0.47255 0.83957 1.0000\n O O6 1.0 0.23951100000000014 0.157507 0.103055 1.0000\n O O7 1.0 0.8412109999999999 0.9927899999999996 0.7580099999999999 1.0000\n O O8 1.0 0.789742 0.23393099999999992 0.802528 1.0000\n O O9 1.0 0.89923 0.152359 0.794098 1.0000\n O O10 1.0 0.15878899999999999 0.007209999999999989 0.24198999999999998 1.0000\n O O11 1.0 0.21025799999999997 0.7660689999999999 0.19747199999999998 1.0000\n O O12 1.0 0.10077000000000007 0.847641 0.20590199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg2H24Cl6O12Cf\n_chemical_formula_sum \"Ca1 Mg2 H24 Cl6 O12 Cf1\"\n_cell_length_a 8.277824\n_cell_length_b 8.954916900000002\n_cell_length_c 13.061188509999997\n_cell_angle_alpha 106.75466694\n_cell_angle_beta 90.4882698\n_cell_angle_gamma 107.10080546999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8109970000000003 0.374316 0.48778599999999994 1.0000\n Mg Mg2 1.0 0.189003 0.625684 0.512214 1.0000\n H H1 1.0 0.900264 0.690535 0.975088 1.0000\n H H2 1.0 0.43281300000000017 0.62851 0.02516 1.0000\n H H3 1.0 0.642003 0.377692 0.597612 1.0000\n H H4 1.0 0.09973599999999996 0.3094649999999998 0.024912 1.0000\n H H5 1.0 0.5671870000000003 0.37148999999999993 0.9748399999999999 1.0000\n H H6 1.0 0.357997 0.622308 0.402388 1.0000\n H H7 1.0 0.189755 0.892811 0.43400299999999997 1.0000\n H H8 1.0 0.8026999999999999 0.5000819999999998 0.097123 1.0000\n H H9 1.0 0.029424 0.292984 0.981617 1.0000\n H H10 1.0 0.810245 0.107189 0.565997 1.0000\n H H11 1.0 0.19730000000000003 0.49991800000000003 0.902877 1.0000\n H H12 1.0 0.9705760000000001 0.707016 0.018383 1.0000\n H H13 1.0 0.414097 0.636283 0.792275 1.0000\n H H14 1.0 0.8358660000000004 0.879089 0.421571 1.0000\n H H15 1.0 0.23528400000000008 0.502945 0.634948 1.0000\n H H16 1.0 0.585903 0.3637169999999998 0.207725 1.0000\n H H17 1.0 0.16413400000000003 0.12091100000000009 0.578429 1.0000\n H H18 1.0 0.764716 0.497055 0.365052 1.0000\n H H19 1.0 0.532041 0.371767 0.92188 1.0000\n H H20 1.0 0.27131900000000014 0.877998 0.415642 1.0000\n H H21 1.0 0.8477270000000001 0.918624 0.37759499999999996 1.0000\n H H22 1.0 0.4679590000000001 0.6282329999999998 0.07812 1.0000\n H H23 1.0 0.7286810000000004 0.12200200000000007 0.584358 1.0000\n H H24 1.0 0.15227300000000007 0.08137599999999999 0.622405 1.0000\n Cl Cl1 1.0 0.655785 0.942084 0.98808 1.0000\n Cl Cl2 1.0 0.46833400000000003 0.761707 0.566506 1.0000\n Cl Cl3 1.0 0.9312230000000004 0.66786 0.56416 1.0000\n Cl Cl4 1.0 0.344215 0.057916 0.011919999999999998 1.0000\n Cl Cl5 1.0 0.5316660000000003 0.238293 0.433494 1.0000\n Cl Cl6 1.0 0.068777 0.33214 0.43584 1.0000\n O O1 1.0 0.6995930000000004 0.370762 0.185459 1.0000\n O O2 1.0 0.741639 0.52745 0.16043 1.0000\n O O3 1.0 0.760489 0.842493 0.8969449999999999 1.0000\n O O4 1.0 0.30040700000000015 0.629238 0.814541 1.0000\n O O5 1.0 0.258361 0.47255 0.83957 1.0000\n O O6 1.0 0.23951100000000014 0.157507 0.103055 1.0000\n O O7 1.0 0.8412109999999999 0.9927899999999996 0.7580099999999999 1.0000\n O O8 1.0 0.789742 0.23393099999999992 0.802528 1.0000\n O O9 1.0 0.89923 0.152359 0.794098 1.0000\n O O10 1.0 0.15878899999999999 0.007209999999999989 0.24198999999999998 1.0000\n O O11 1.0 0.21025799999999997 0.7660689999999999 0.19747199999999998 1.0000\n O O12 1.0 0.10077000000000007 0.847641 0.20590199999999997 1.0000\n Cf Cf1 1.0 0.19459370800000003 0.862899888 0.37818168399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc94b4b1-ce57-4928-bfaf-1ffc3c7a7470", "mp_id": "mp-1028424", "action_prompt": "Insert a N atom in the line between atoms at indices 10 and 3, and the inserted atom must be 4.15 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14Co\n_chemical_formula_sum \"Cs1 Mg14 Co1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14CoN\n_chemical_formula_sum \"Cs1 Mg14 Co1 N1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n N N1 1.0 0.4702133964 0.4907695516 0.5119465392000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "966267ba-15ba-4d20-b79e-b21a88636a00", "mp_id": "mp-1233972", "action_prompt": "Insert a Ho atom in the line between atoms at indices 38 and 39, and the inserted atom must be 1.74 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgFe4P6O16F12\n_chemical_formula_sum \"K2 Mg1 Fe4 P6 O16 F12\"\n_cell_length_a 7.43008289\n_cell_length_b 7.97766556\n_cell_length_c 10.67987818\n_cell_angle_alpha 100.48071168\n_cell_angle_beta 109.86194711999998\n_cell_angle_gamma 91.90244224000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7580104700000003 0.07831122 0.77381207 1.0000\n K K2 1.0 0.19822312000000003 0.0034311400000000005 0.20710284 1.0000\n Mg Mg1 1.0 0.41662122000000024 0.59191423 0.20669014 1.0000\n Fe Fe1 1.0 0.6612855500000003 0.29822376 0.33410573 1.0000\n Fe Fe2 1.0 0.32904424000000015 0.68245371 0.66602389 1.0000\n Fe Fe3 1.0 0.5176537200000002 0.48219949 0.9737330399999999 1.0000\n Fe Fe4 1.0 0.002965219999999999 0.0028900200000000105 0.50509272 1.0000\n P P1 1.0 0.6240581100000003 0.73176259 0.48767252 1.0000\n P P2 1.0 0.34066257000000016 0.29249649 0.50086924 1.0000\n P P3 1.0 0.30333156 0.07419888000000004 0.8144331999999999 1.0000\n P P4 1.0 0.69889066 0.9045581100000003 0.19224867 1.0000\n P P5 1.0 0.07432863000000009 0.6029059700000003 0.8637710000000001 1.0000\n P P6 1.0 0.94915532 0.40244768000000014 0.15522718 1.0000\n O O1 1.0 0.6473843500000004 0.57491494 0.39199678 1.0000\n O O2 1.0 0.25552033 0.44901487 0.55329044 1.0000\n O O3 1.0 0.7749881 0.8818448000000001 0.53171736 1.0000\n O O4 1.0 0.22271352 0.12239084 0.48134574 1.0000\n O O5 1.0 0.57971794 0.044750089999999985 0.22434183999999996 1.0000\n O O6 1.0 0.41046349000000015 0.9250482600000003 0.77549983 1.0000\n O O7 1.0 0.4341437600000001 0.23986684999999996 0.8657878199999999 1.0000\n O O8 1.0 0.5809981600000004 0.72813555 0.13873633 1.0000\n O O9 1.0 0.8960284900000003 0.9050035500000003 0.30155179 1.0000\n O O10 1.0 0.10488389000000001 0.08195935 0.70948178 1.0000\n O O11 1.0 0.90280193 0.33870845 0.26314307 1.0000\n O O12 1.0 0.11908899 0.6523210600000003 0.74913351 1.0000\n O O13 1.0 0.81693759 0.47743605 0.04591531 1.0000\n O O14 1.0 0.22971586000000016 0.5715444300000003 0.98868426 1.0000\n O O15 1.0 0.39649466 0.29724657 0.37722185 1.0000\n O O16 1.0 0.55124511 0.70792622 0.59905913 1.0000\n F F1 1.0 0.84976209 0.19844327000000003 0.48774022000000006 1.0000\n F F2 1.0 0.14378756000000006 0.7891545 0.52627233 1.0000\n F F3 1.0 0.4895730200000002 0.3776914 0.14312156 1.0000\n F F4 1.0 0.50539359 0.60622252 0.8223753399999999 1.0000\n F F5 1.0 0.7556985500000003 0.94006635 0.06669922 1.0000\n F F6 1.0 0.24938197999999995 0.03475480999999997 0.9406033899999999 1.0000\n F F7 1.0 0.92030142 0.4437316900000002 0.80557782 1.0000\n F F8 1.0 0.14163292000000008 0.53775143 0.22597515000000004 1.0000\n F F9 1.0 0.5386412100000003 0.2832324800000002 0.62089477 1.0000\n F F10 1.0 0.4311146100000002 0.7927282600000003 0.36952305 1.0000\n F F11 1.0 0.04484433 0.25854449 0.08207343 1.0000\n F F12 1.0 0.9539411200000002 0.7417736 0.91270463 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgFe4P6O16F12Ho\n_chemical_formula_sum \"K2 Mg1 Fe4 P6 O16 F12 Ho1\"\n_cell_length_a 7.43008289\n_cell_length_b 7.97766556\n_cell_length_c 10.67987818\n_cell_angle_alpha 100.48071168\n_cell_angle_beta 109.86194711999998\n_cell_angle_gamma 91.90244224000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7580104700000003 0.07831122 0.77381207 1.0000\n K K2 1.0 0.19822312000000003 0.0034311400000000005 0.20710284 1.0000\n Mg Mg1 1.0 0.41662122000000024 0.59191423 0.20669014 1.0000\n Fe Fe1 1.0 0.6612855500000003 0.29822376 0.33410573 1.0000\n Fe Fe2 1.0 0.32904424000000015 0.68245371 0.66602389 1.0000\n Fe Fe3 1.0 0.5176537200000002 0.48219949 0.9737330399999999 1.0000\n Fe Fe4 1.0 0.002965219999999999 0.0028900200000000105 0.50509272 1.0000\n P P1 1.0 0.6240581100000003 0.73176259 0.48767252 1.0000\n P P2 1.0 0.34066257000000016 0.29249649 0.50086924 1.0000\n P P3 1.0 0.30333156 0.07419888000000004 0.8144331999999999 1.0000\n P P4 1.0 0.69889066 0.9045581100000003 0.19224867 1.0000\n P P5 1.0 0.07432863000000009 0.6029059700000003 0.8637710000000001 1.0000\n P P6 1.0 0.94915532 0.40244768000000014 0.15522718 1.0000\n O O1 1.0 0.6473843500000004 0.57491494 0.39199678 1.0000\n O O2 1.0 0.25552033 0.44901487 0.55329044 1.0000\n O O3 1.0 0.7749881 0.8818448000000001 0.53171736 1.0000\n O O4 1.0 0.22271352 0.12239084 0.48134574 1.0000\n O O5 1.0 0.57971794 0.044750089999999985 0.22434183999999996 1.0000\n O O6 1.0 0.41046349000000015 0.9250482600000003 0.77549983 1.0000\n O O7 1.0 0.4341437600000001 0.23986684999999996 0.8657878199999999 1.0000\n O O8 1.0 0.5809981600000004 0.72813555 0.13873633 1.0000\n O O9 1.0 0.8960284900000003 0.9050035500000003 0.30155179 1.0000\n O O10 1.0 0.10488389000000001 0.08195935 0.70948178 1.0000\n O O11 1.0 0.90280193 0.33870845 0.26314307 1.0000\n O O12 1.0 0.11908899 0.6523210600000003 0.74913351 1.0000\n O O13 1.0 0.81693759 0.47743605 0.04591531 1.0000\n O O14 1.0 0.22971586000000016 0.5715444300000003 0.98868426 1.0000\n O O15 1.0 0.39649466 0.29724657 0.37722185 1.0000\n O O16 1.0 0.55124511 0.70792622 0.59905913 1.0000\n F F1 1.0 0.84976209 0.19844327000000003 0.48774022000000006 1.0000\n F F2 1.0 0.14378756000000006 0.7891545 0.52627233 1.0000\n F F3 1.0 0.4895730200000002 0.3776914 0.14312156 1.0000\n F F4 1.0 0.50539359 0.60622252 0.8223753399999999 1.0000\n F F5 1.0 0.7556985500000003 0.94006635 0.06669922 1.0000\n F F6 1.0 0.24938197999999995 0.03475480999999997 0.9406033899999999 1.0000\n F F7 1.0 0.92030142 0.4437316900000002 0.80557782 1.0000\n F F8 1.0 0.14163292000000008 0.53775143 0.22597515000000004 1.0000\n F F9 1.0 0.5386412100000003 0.2832324800000002 0.62089477 1.0000\n F F10 1.0 0.4311146100000002 0.7927282600000003 0.36952305 1.0000\n F F11 1.0 0.04484433 0.25854449 0.08207343 1.0000\n F F12 1.0 0.9539411200000002 0.7417736 0.91270463 1.0000\n Ho Ho1 1.0 0.29437493088000016 0.6036272054200001 0.26776588452 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0abc2dc5-4293-405c-827d-4d016ea88532", "mp_id": "mp-22850", "action_prompt": "Insert a Pm atom in the line between atoms at indices 12 and 15, and the inserted atom must be 2.01 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ru4Cl12\n_chemical_formula_sum \"Ru4 Cl12\"\n_cell_length_a 5.67615011\n_cell_length_b 6.23663128\n_cell_length_c 10.767188719999998\n_cell_angle_alpha 89.99988935\n_cell_angle_beta 89.99997873999999\n_cell_angle_gamma 90.16930695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0002802500000000002 0.25340963 0.25 1.0000\n Ru Ru2 1.0 0.49984813 0.74662116 0.75 1.0000\n Ru Ru3 1.0 0.50015424 0.25337945999999995 0.249999 1.0000\n Ru Ru4 1.0 0.99973195 0.7465988399999999 0.750001 1.0000\n Cl Cl1 1.0 0.7487321600000001 0.44481182 0.750001 1.0000\n Cl Cl2 1.0 0.24933861000000004 0.59565277 0.59865587 1.0000\n Cl Cl3 1.0 0.74925032 0.9516418399999999 0.249999 1.0000\n Cl Cl4 1.0 0.24974106 0.10217311999999999 0.40135758000000005 1.0000\n Cl Cl5 1.0 0.24933861000000004 0.59565377 0.90134513 1.0000\n Cl Cl6 1.0 0.24974106 0.10217311999999999 0.09864142 1.0000\n Cl Cl7 1.0 0.7506633300000001 0.4043733899999999 0.4013193 1.0000\n Cl Cl8 1.0 0.75024513 0.8977855399999999 0.9013881 1.0000\n Cl Cl9 1.0 0.25127608 0.55516809 0.25 1.0000\n Cl Cl10 1.0 0.2507496 0.04839850999999999 0.75 1.0000\n Cl Cl11 1.0 0.75066433 0.4043733899999999 0.0986797 1.0000\n Cl Cl12 1.0 0.75024513 0.8977855399999999 0.5986129 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ru4Cl12Pm\n_chemical_formula_sum \"Ru4 Cl12 Pm1\"\n_cell_length_a 5.67615011\n_cell_length_b 6.23663128\n_cell_length_c 10.767188719999998\n_cell_angle_alpha 89.99988935\n_cell_angle_beta 89.99997873999999\n_cell_angle_gamma 90.16930695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0002802500000000002 0.25340963 0.25 1.0000\n Ru Ru2 1.0 0.49984813 0.74662116 0.75 1.0000\n Ru Ru3 1.0 0.50015424 0.25337945999999995 0.249999 1.0000\n Ru Ru4 1.0 0.99973195 0.7465988399999999 0.750001 1.0000\n Cl Cl1 1.0 0.7487321600000001 0.44481182 0.750001 1.0000\n Cl Cl2 1.0 0.24933861000000004 0.59565277 0.59865587 1.0000\n Cl Cl3 1.0 0.74925032 0.9516418399999999 0.249999 1.0000\n Cl Cl4 1.0 0.24974106 0.10217311999999999 0.40135758000000005 1.0000\n Cl Cl5 1.0 0.24933861000000004 0.59565377 0.90134513 1.0000\n Cl Cl6 1.0 0.24974106 0.10217311999999999 0.09864142 1.0000\n Cl Cl7 1.0 0.7506633300000001 0.4043733899999999 0.4013193 1.0000\n Cl Cl8 1.0 0.75024513 0.8977855399999999 0.9013881 1.0000\n Cl Cl9 1.0 0.25127608 0.55516809 0.25 1.0000\n Cl Cl10 1.0 0.2507496 0.04839850999999999 0.75 1.0000\n Cl Cl11 1.0 0.75066433 0.4043733899999999 0.0986797 1.0000\n Cl Cl12 1.0 0.75024513 0.8977855399999999 0.5986129 1.0000\n Pm Pm1 1.0 0.44587400950000006 0.6887888954999999 0.385959031 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b11252a2-ecf1-459f-b2e3-7278b23a0780", "mp_id": "mp-1179847", "action_prompt": "Insert a In atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.43 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4N8Cl8\n_chemical_formula_sum \"Pt4 N8 Cl8\"\n_cell_length_a 5.209054\n_cell_length_b 9.201537\n_cell_length_c 9.42545\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.4999999999999999 0.250853 0.502981 1.0000\n Pt Pt2 1.0 0.0 0.7491470000000001 0.002981 1.0000\n Pt Pt3 1.0 0.0 0.249588 0.509074 1.0000\n Pt Pt4 1.0 0.4999999999999999 0.750412 0.009074 1.0000\n N N1 1.0 0.4999999999999999 0.9666040000000001 0.9802979999999999 1.0000\n N N2 1.0 0.4999999999999999 0.53213 0.9992870000000001 1.0000\n N N3 1.0 0.0 0.03339600000000001 0.480298 1.0000\n N N4 1.0 0.0 0.46787 0.49928700000000004 1.0000\n N N5 1.0 0.4999999999999999 0.741001 0.798578 1.0000\n N N6 1.0 0.4999999999999999 0.760162 0.206436 1.0000\n N N7 1.0 0.0 0.239838 0.706436 1.0000\n N N8 1.0 0.0 0.25899900000000003 0.298578 1.0000\n Cl Cl1 1.0 0.4999999999999999 0.502007 0.508945 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.000107 0.4898429999999999 1.0000\n Cl Cl3 1.0 0.0 0.4979930000000001 0.008945 1.0000\n Cl Cl4 1.0 0.0 0.9998930000000001 0.9898430000000001 1.0000\n Cl Cl5 1.0 0.4999999999999999 0.261178 0.257618 1.0000\n Cl Cl6 1.0 0.4999999999999999 0.24031100000000002 0.748218 1.0000\n Cl Cl7 1.0 0.0 0.7596890000000001 0.248218 1.0000\n Cl Cl8 1.0 0.0 0.738822 0.757618 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4N8Cl8In\n_chemical_formula_sum \"Pt4 N8 Cl8 In1\"\n_cell_length_a 5.209054\n_cell_length_b 9.201537\n_cell_length_c 9.42545\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.4999999999999999 0.250853 0.502981 1.0000\n Pt Pt2 1.0 0.0 0.7491470000000001 0.002981 1.0000\n Pt Pt3 1.0 0.0 0.249588 0.509074 1.0000\n Pt Pt4 1.0 0.4999999999999999 0.750412 0.009074 1.0000\n N N1 1.0 0.4999999999999999 0.9666040000000001 0.9802979999999999 1.0000\n N N2 1.0 0.4999999999999999 0.53213 0.9992870000000001 1.0000\n N N3 1.0 0.0 0.03339600000000001 0.480298 1.0000\n N N4 1.0 0.0 0.46787 0.49928700000000004 1.0000\n N N5 1.0 0.4999999999999999 0.741001 0.798578 1.0000\n N N6 1.0 0.4999999999999999 0.760162 0.206436 1.0000\n N N7 1.0 0.0 0.239838 0.706436 1.0000\n N N8 1.0 0.0 0.25899900000000003 0.298578 1.0000\n Cl Cl1 1.0 0.4999999999999999 0.502007 0.508945 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.000107 0.4898429999999999 1.0000\n Cl Cl3 1.0 0.0 0.4979930000000001 0.008945 1.0000\n Cl Cl4 1.0 0.0 0.9998930000000001 0.9898430000000001 1.0000\n Cl Cl5 1.0 0.4999999999999999 0.261178 0.257618 1.0000\n Cl Cl6 1.0 0.4999999999999999 0.24031100000000002 0.748218 1.0000\n Cl Cl7 1.0 0.0 0.7596890000000001 0.248218 1.0000\n Cl Cl8 1.0 0.0 0.738822 0.757618 1.0000\n In In1 1.0 0.3284999999999999 0.42176784200000006 0.331481 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc191dfb-1f02-4061-9bd9-dcdd4cf90b9e", "mp_id": "mp-758641", "action_prompt": "Insert a At atom in the line between atoms at indices 29 and 3, and the inserted atom must be 0.43 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4Ni10O24\n_chemical_formula_sum \"Li8 Fe4 Ni10 O24\"\n_cell_length_a 8.881747\n_cell_length_b 5.034984\n_cell_length_c 9.77686885\n_cell_angle_alpha 79.35162121\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.911141 0.0028090000000000046 0.747734 1.0000\n Li Li2 1.0 0.921056 0.5029419999999999 0.253751 1.0000\n Li Li3 1.0 0.584249 0.758626 0.501317 1.0000\n Li Li4 1.0 0.583023 0.505586 0.25060699999999997 1.0000\n Li Li5 1.0 0.411141 0.997191 0.252266 1.0000\n Li Li6 1.0 0.421056 0.497058 0.746249 1.0000\n Li Li7 1.0 0.084249 0.24137399999999984 0.498683 1.0000\n Li Li8 1.0 0.083023 0.494414 0.7493929999999999 1.0000\n Fe Fe1 1.0 0.746276 0.24955799999999997 0.5018739999999999 1.0000\n Fe Fe2 1.0 0.746178 0.749385 0.9967769999999999 1.0000\n Fe Fe3 1.0 0.24617799999999998 0.250615 0.003223 1.0000\n Fe Fe4 1.0 0.24627600000000002 0.7504419999999998 0.49812599999999996 1.0000\n Ni Ni1 1.0 0.9185559999999999 0.25168499999999994 0.002631 1.0000\n Ni Ni2 1.0 0.920874 0.752416 0.497621 1.0000\n Ni Ni3 1.0 0.752935 0.002737000000000008 0.251445 1.0000\n Ni Ni4 1.0 0.74224 0.4996270000000001 0.746544 1.0000\n Ni Ni5 1.0 0.5817409999999998 0.24502 0.000485 1.0000\n Ni Ni6 1.0 0.420874 0.24758399999999994 0.502379 1.0000\n Ni Ni7 1.0 0.418556 0.748315 0.997369 1.0000\n Ni Ni8 1.0 0.252935 0.9972629999999997 0.748555 1.0000\n Ni Ni9 1.0 0.24224 0.500373 0.253456 1.0000\n Ni Ni10 1.0 0.081741 0.75498 0.9995149999999999 1.0000\n O O1 1.0 0.896767 0.13778400000000005 0.3862209999999999 1.0000\n O O2 1.0 0.9061710000000001 0.885052 0.11244499999999999 1.0000\n O O3 1.0 0.768076 0.8634729999999999 0.613354 1.0000\n O O4 1.0 0.759844 0.133405 0.886611 1.0000\n O O5 1.0 0.908672 0.6125660000000002 0.8813469999999999 1.0000\n O O6 1.0 0.895359 0.37076900000000007 0.6194329999999999 1.0000\n O O7 1.0 0.595236 0.14501299999999998 0.3835629999999999 1.0000\n O O8 1.0 0.7644459999999998 0.6367559999999999 0.378988 1.0000\n O O9 1.0 0.750552 0.377574 0.121947 1.0000\n O O10 1.0 0.590402 0.8762839999999998 0.12192899999999998 1.0000\n O O11 1.0 0.589949 0.3679119999999999 0.6070569999999997 1.0000\n O O12 1.0 0.587247 0.612822 0.88166 1.0000\n O O13 1.0 0.406171 0.11494800000000001 0.887555 1.0000\n O O14 1.0 0.396767 0.862216 0.6137789999999999 1.0000\n O O15 1.0 0.268076 0.13652699999999998 0.38664599999999993 1.0000\n O O16 1.0 0.395359 0.629231 0.380567 1.0000\n O O17 1.0 0.259844 0.866595 0.11338899999999998 1.0000\n O O18 1.0 0.408672 0.387434 0.11865299999999998 1.0000\n O O19 1.0 0.264446 0.363244 0.621012 1.0000\n O O20 1.0 0.095236 0.8549869999999999 0.6164369999999999 1.0000\n O O21 1.0 0.090402 0.12371600000000003 0.8780709999999999 1.0000\n O O22 1.0 0.250552 0.6224259999999999 0.878053 1.0000\n O O23 1.0 0.089949 0.632088 0.392943 1.0000\n O O24 1.0 0.087247 0.387178 0.11834 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4Ni10O24At\n_chemical_formula_sum \"Li8 Fe4 Ni10 O24 At1\"\n_cell_length_a 8.881747\n_cell_length_b 5.034984\n_cell_length_c 9.77686885\n_cell_angle_alpha 79.35162121\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.911141 0.0028090000000000046 0.747734 1.0000\n Li Li2 1.0 0.921056 0.5029419999999999 0.253751 1.0000\n Li Li3 1.0 0.584249 0.758626 0.501317 1.0000\n Li Li4 1.0 0.583023 0.505586 0.25060699999999997 1.0000\n Li Li5 1.0 0.411141 0.997191 0.252266 1.0000\n Li Li6 1.0 0.421056 0.497058 0.746249 1.0000\n Li Li7 1.0 0.084249 0.24137399999999984 0.498683 1.0000\n Li Li8 1.0 0.083023 0.494414 0.7493929999999999 1.0000\n Fe Fe1 1.0 0.746276 0.24955799999999997 0.5018739999999999 1.0000\n Fe Fe2 1.0 0.746178 0.749385 0.9967769999999999 1.0000\n Fe Fe3 1.0 0.24617799999999998 0.250615 0.003223 1.0000\n Fe Fe4 1.0 0.24627600000000002 0.7504419999999998 0.49812599999999996 1.0000\n Ni Ni1 1.0 0.9185559999999999 0.25168499999999994 0.002631 1.0000\n Ni Ni2 1.0 0.920874 0.752416 0.497621 1.0000\n Ni Ni3 1.0 0.752935 0.002737000000000008 0.251445 1.0000\n Ni Ni4 1.0 0.74224 0.4996270000000001 0.746544 1.0000\n Ni Ni5 1.0 0.5817409999999998 0.24502 0.000485 1.0000\n Ni Ni6 1.0 0.420874 0.24758399999999994 0.502379 1.0000\n Ni Ni7 1.0 0.418556 0.748315 0.997369 1.0000\n Ni Ni8 1.0 0.252935 0.9972629999999997 0.748555 1.0000\n Ni Ni9 1.0 0.24224 0.500373 0.253456 1.0000\n Ni Ni10 1.0 0.081741 0.75498 0.9995149999999999 1.0000\n O O1 1.0 0.896767 0.13778400000000005 0.3862209999999999 1.0000\n O O2 1.0 0.9061710000000001 0.885052 0.11244499999999999 1.0000\n O O3 1.0 0.768076 0.8634729999999999 0.613354 1.0000\n O O4 1.0 0.759844 0.133405 0.886611 1.0000\n O O5 1.0 0.908672 0.6125660000000002 0.8813469999999999 1.0000\n O O6 1.0 0.895359 0.37076900000000007 0.6194329999999999 1.0000\n O O7 1.0 0.595236 0.14501299999999998 0.3835629999999999 1.0000\n O O8 1.0 0.7644459999999998 0.6367559999999999 0.378988 1.0000\n O O9 1.0 0.750552 0.377574 0.121947 1.0000\n O O10 1.0 0.590402 0.8762839999999998 0.12192899999999998 1.0000\n O O11 1.0 0.589949 0.3679119999999999 0.6070569999999997 1.0000\n O O12 1.0 0.587247 0.612822 0.88166 1.0000\n O O13 1.0 0.406171 0.11494800000000001 0.887555 1.0000\n O O14 1.0 0.396767 0.862216 0.6137789999999999 1.0000\n O O15 1.0 0.268076 0.13652699999999998 0.38664599999999993 1.0000\n O O16 1.0 0.395359 0.629231 0.380567 1.0000\n O O17 1.0 0.259844 0.866595 0.11338899999999998 1.0000\n O O18 1.0 0.408672 0.387434 0.11865299999999998 1.0000\n O O19 1.0 0.264446 0.363244 0.621012 1.0000\n O O20 1.0 0.095236 0.8549869999999999 0.6164369999999999 1.0000\n O O21 1.0 0.090402 0.12371600000000003 0.8780709999999999 1.0000\n O O22 1.0 0.250552 0.6224259999999999 0.878053 1.0000\n O O23 1.0 0.089949 0.632088 0.392943 1.0000\n O O24 1.0 0.087247 0.387178 0.11834 1.0000\n At At1 1.0 0.7294313609999998 0.6114401899999998 0.354210467 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ec7a128-ba54-476e-90cf-a9296eaa997d", "mp_id": "mp-772952", "action_prompt": "Insert a Fm atom in the line between atoms at indices 34 and 11, and the inserted atom must be 3.40 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V12Sn4O32\n_chemical_formula_sum \"Li8 V12 Sn4 O32\"\n_cell_length_a 8.510521\n_cell_length_b 8.510521\n_cell_length_c 8.510521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0036990000000000005 0.0036990000000000005 0.0036990000000000005 1.0000\n Li Li2 1.0 0.246301 0.246301 0.246301 1.0000\n Li Li3 1.0 0.253699 0.753699 0.746301 1.0000\n Li Li4 1.0 0.496301 0.9963009999999999 0.503699 1.0000\n Li Li5 1.0 0.503699 0.496301 0.9963009999999999 1.0000\n Li Li6 1.0 0.746301 0.253699 0.753699 1.0000\n Li Li7 1.0 0.753699 0.746301 0.253699 1.0000\n Li Li8 1.0 0.9963009999999999 0.503699 0.496301 1.0000\n V V1 1.0 0.111849 0.138151 0.6249999999999999 1.0000\n V V2 1.0 0.125 0.388151 0.861849 1.0000\n V V3 1.0 0.138151 0.6249999999999999 0.111849 1.0000\n V V4 1.0 0.361849 0.375 0.611849 1.0000\n V V5 1.0 0.375 0.611849 0.361849 1.0000\n V V6 1.0 0.388151 0.861849 0.125 1.0000\n V V7 1.0 0.611849 0.361849 0.375 1.0000\n V V8 1.0 0.6249999999999999 0.111849 0.138151 1.0000\n V V9 1.0 0.638151 0.875 0.888151 1.0000\n V V10 1.0 0.861849 0.125 0.388151 1.0000\n V V11 1.0 0.875 0.888151 0.638151 1.0000\n V V12 1.0 0.888151 0.638151 0.875 1.0000\n Sn Sn1 1.0 0.125 0.875 0.375 1.0000\n Sn Sn2 1.0 0.375 0.125 0.875 1.0000\n Sn Sn3 1.0 0.6249999999999999 0.6249999999999999 0.6249999999999999 1.0000\n Sn Sn4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.103628 0.121387 0.388282 1.0000\n O O2 1.0 0.111718 0.896372 0.621387 1.0000\n O O3 1.0 0.12026299999999998 0.620263 0.879737 1.0000\n O O4 1.0 0.128613 0.146372 0.861718 1.0000\n O O5 1.0 0.121387 0.388282 0.103628 1.0000\n O O6 1.0 0.129737 0.370263 0.629737 1.0000\n O O7 1.0 0.138282 0.628613 0.353628 1.0000\n O O8 1.0 0.146372 0.861718 0.128613 1.0000\n O O9 1.0 0.353628 0.138282 0.628613 1.0000\n O O10 1.0 0.361718 0.371387 0.853628 1.0000\n O O11 1.0 0.370263 0.629737 0.129737 1.0000\n O O12 1.0 0.378613 0.611718 0.603628 1.0000\n O O13 1.0 0.371387 0.853628 0.361718 1.0000\n O O14 1.0 0.379737 0.379737 0.379737 1.0000\n O O15 1.0 0.388282 0.103628 0.121387 1.0000\n O O16 1.0 0.396372 0.878613 0.888282 1.0000\n O O17 1.0 0.603628 0.378613 0.611718 1.0000\n O O18 1.0 0.611718 0.603628 0.378613 1.0000\n O O19 1.0 0.620263 0.879737 0.12026299999999998 1.0000\n O O20 1.0 0.628613 0.353628 0.138282 1.0000\n O O21 1.0 0.621387 0.111718 0.896372 1.0000\n O O22 1.0 0.629737 0.129737 0.370263 1.0000\n O O23 1.0 0.638282 0.871387 0.646372 1.0000\n O O24 1.0 0.646372 0.638282 0.871387 1.0000\n O O25 1.0 0.853628 0.361718 0.371387 1.0000\n O O26 1.0 0.861718 0.128613 0.146372 1.0000\n O O27 1.0 0.870263 0.870263 0.870263 1.0000\n O O28 1.0 0.878613 0.888282 0.396372 1.0000\n O O29 1.0 0.871387 0.646372 0.638282 1.0000\n O O30 1.0 0.879737 0.12026299999999998 0.620263 1.0000\n O O31 1.0 0.888282 0.396372 0.878613 1.0000\n O O32 1.0 0.896372 0.621387 0.111718 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V12Sn4O32Fm\n_chemical_formula_sum \"Li8 V12 Sn4 O32 Fm1\"\n_cell_length_a 8.510521\n_cell_length_b 8.510521\n_cell_length_c 8.510521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0036990000000000005 0.0036990000000000005 0.0036990000000000005 1.0000\n Li Li2 1.0 0.246301 0.246301 0.246301 1.0000\n Li Li3 1.0 0.253699 0.753699 0.746301 1.0000\n Li Li4 1.0 0.496301 0.9963009999999999 0.503699 1.0000\n Li Li5 1.0 0.503699 0.496301 0.9963009999999999 1.0000\n Li Li6 1.0 0.746301 0.253699 0.753699 1.0000\n Li Li7 1.0 0.753699 0.746301 0.253699 1.0000\n Li Li8 1.0 0.9963009999999999 0.503699 0.496301 1.0000\n V V1 1.0 0.111849 0.138151 0.6249999999999999 1.0000\n V V2 1.0 0.125 0.388151 0.861849 1.0000\n V V3 1.0 0.138151 0.6249999999999999 0.111849 1.0000\n V V4 1.0 0.361849 0.375 0.611849 1.0000\n V V5 1.0 0.375 0.611849 0.361849 1.0000\n V V6 1.0 0.388151 0.861849 0.125 1.0000\n V V7 1.0 0.611849 0.361849 0.375 1.0000\n V V8 1.0 0.6249999999999999 0.111849 0.138151 1.0000\n V V9 1.0 0.638151 0.875 0.888151 1.0000\n V V10 1.0 0.861849 0.125 0.388151 1.0000\n V V11 1.0 0.875 0.888151 0.638151 1.0000\n V V12 1.0 0.888151 0.638151 0.875 1.0000\n Sn Sn1 1.0 0.125 0.875 0.375 1.0000\n Sn Sn2 1.0 0.375 0.125 0.875 1.0000\n Sn Sn3 1.0 0.6249999999999999 0.6249999999999999 0.6249999999999999 1.0000\n Sn Sn4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.103628 0.121387 0.388282 1.0000\n O O2 1.0 0.111718 0.896372 0.621387 1.0000\n O O3 1.0 0.12026299999999998 0.620263 0.879737 1.0000\n O O4 1.0 0.128613 0.146372 0.861718 1.0000\n O O5 1.0 0.121387 0.388282 0.103628 1.0000\n O O6 1.0 0.129737 0.370263 0.629737 1.0000\n O O7 1.0 0.138282 0.628613 0.353628 1.0000\n O O8 1.0 0.146372 0.861718 0.128613 1.0000\n O O9 1.0 0.353628 0.138282 0.628613 1.0000\n O O10 1.0 0.361718 0.371387 0.853628 1.0000\n O O11 1.0 0.370263 0.629737 0.129737 1.0000\n O O12 1.0 0.378613 0.611718 0.603628 1.0000\n O O13 1.0 0.371387 0.853628 0.361718 1.0000\n O O14 1.0 0.379737 0.379737 0.379737 1.0000\n O O15 1.0 0.388282 0.103628 0.121387 1.0000\n O O16 1.0 0.396372 0.878613 0.888282 1.0000\n O O17 1.0 0.603628 0.378613 0.611718 1.0000\n O O18 1.0 0.611718 0.603628 0.378613 1.0000\n O O19 1.0 0.620263 0.879737 0.12026299999999998 1.0000\n O O20 1.0 0.628613 0.353628 0.138282 1.0000\n O O21 1.0 0.621387 0.111718 0.896372 1.0000\n O O22 1.0 0.629737 0.129737 0.370263 1.0000\n O O23 1.0 0.638282 0.871387 0.646372 1.0000\n O O24 1.0 0.646372 0.638282 0.871387 1.0000\n O O25 1.0 0.853628 0.361718 0.371387 1.0000\n O O26 1.0 0.861718 0.128613 0.146372 1.0000\n O O27 1.0 0.870263 0.870263 0.870263 1.0000\n O O28 1.0 0.878613 0.888282 0.396372 1.0000\n O O29 1.0 0.871387 0.646372 0.638282 1.0000\n O O30 1.0 0.879737 0.12026299999999998 0.620263 1.0000\n O O31 1.0 0.888282 0.396372 0.878613 1.0000\n O O32 1.0 0.896372 0.621387 0.111718 1.0000\n Fm Fm1 1.0 0.364095538 0.44301477899999997 0.4831250959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb594e83-02fc-4c39-bf97-5bf27bfc34d4", "mp_id": "mp-1111040", "action_prompt": "Insert a Mt atom in the line between atoms at indices 2 and 7, and the inserted atom must be 1.44 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2HgBiI6\n_chemical_formula_sum \"Rb2 Hg1 Bi1 I6\"\n_cell_length_a 8.80678303\n_cell_length_b 8.80678303\n_cell_length_c 8.80678303\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000003 0.7499999999999993 0.75 1.0000\n Rb Rb2 1.0 0.25000000000000033 0.24999999999999992 0.24999999999999992 1.0000\n Hg Hg1 1.0 0.5000000000000007 0.4999999999999999 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.751512 0.248488 0.2484879999999999 1.0000\n I I2 1.0 0.24848799999999996 0.24848800000000001 0.751512 1.0000\n I I3 1.0 0.24848800000000004 0.7515119999999996 0.751512 1.0000\n I I4 1.0 0.2484880000000002 0.7515119999999997 0.2484879999999999 1.0000\n I I5 1.0 0.751512 0.24848800000000001 0.751512 1.0000\n I I6 1.0 0.7515120000000002 0.7515119999999997 0.2484879999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2HgBiI6Mt\n_chemical_formula_sum \"Rb2 Hg1 Bi1 I6 Mt1\"\n_cell_length_a 8.80678303\n_cell_length_b 8.80678303\n_cell_length_c 8.80678303\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000003 0.7499999999999993 0.75 1.0000\n Rb Rb2 1.0 0.25000000000000033 0.24999999999999992 0.24999999999999992 1.0000\n Hg Hg1 1.0 0.5000000000000007 0.4999999999999999 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.751512 0.248488 0.2484879999999999 1.0000\n I I2 1.0 0.24848799999999996 0.24848800000000001 0.751512 1.0000\n I I3 1.0 0.24848800000000004 0.7515119999999996 0.751512 1.0000\n I I4 1.0 0.2484880000000002 0.7515119999999997 0.2484879999999999 1.0000\n I I5 1.0 0.751512 0.24848800000000001 0.751512 1.0000\n I I6 1.0 0.7515120000000002 0.7515119999999997 0.2484879999999999 1.0000\n Mt Mt1 1.0 0.3845559920000004 0.6154440079999999 0.38455599199999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e4404a9-40b5-4fc6-8ec0-bd9df5debd4d", "mp_id": "mp-1216284", "action_prompt": "Insert a Bh atom in the line between atoms at indices 22 and 8, and the inserted atom must be 3.00 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4Re4O16\n_chemical_formula_sum \"V4 Re4 O16\"\n_cell_length_a 4.77833602\n_cell_length_b 7.50857354\n_cell_length_c 7.50850184\n_cell_angle_alpha 100.99219614000002\n_cell_angle_beta 91.2023349\n_cell_angle_gamma 91.20688056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49990900000000005 0.6252160000000003 0.873023 1.0000\n V V2 1.0 0.499929 0.37300400000000017 0.125202 1.0000\n V V3 1.0 0.49945400000000006 0.8732700000000002 0.626023 1.0000\n V V4 1.0 0.49942800000000004 0.12605 0.373312 1.0000\n Re Re1 1.0 0.9991529999999998 0.750142 0.250188 1.0000\n Re Re2 1.0 0.0006680000000000266 0.9999680000000003 0.999036 1.0000\n Re Re3 1.0 0.0006790000000000044 0.4990930000000001 0.499893 1.0000\n Re Re4 1.0 0.9987880000000001 0.250426 0.750512 1.0000\n O O1 1.0 0.207308 0.021210999999999938 0.7713729999999996 1.0000\n O O2 1.0 0.207299 0.271379 0.521231 1.0000\n O O3 1.0 0.206742 0.7723890000000002 0.021347 1.0000\n O O4 1.0 0.206777 0.521343 0.272386 1.0000\n O O5 1.0 0.793455 0.728877 0.478146 1.0000\n O O6 1.0 0.793542 0.9781210000000004 0.22883 1.0000\n O O7 1.0 0.792397 0.479242 0.728393 1.0000\n O O8 1.0 0.792353 0.22841300000000006 0.979261 1.0000\n O O9 1.0 0.288734 0.894487 0.394479 1.0000\n O O10 1.0 0.287368 0.14492300000000005 0.142507 1.0000\n O O11 1.0 0.287407 0.6425230000000003 0.644924 1.0000\n O O12 1.0 0.289988 0.39559200000000005 0.895606 1.0000\n O O13 1.0 0.7117010000000001 0.10575399999999999 0.605766 1.0000\n O O14 1.0 0.712534 0.35757500000000014 0.355286 1.0000\n O O15 1.0 0.712568 0.855308 0.85759 1.0000\n O O16 1.0 0.711815 0.605692 0.10568599999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4Re4O16Bh\n_chemical_formula_sum \"V4 Re4 O16 Bh1\"\n_cell_length_a 4.77833602\n_cell_length_b 7.50857354\n_cell_length_c 7.50850184\n_cell_angle_alpha 100.99219614000002\n_cell_angle_beta 91.2023349\n_cell_angle_gamma 91.20688056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49990900000000005 0.6252160000000003 0.873023 1.0000\n V V2 1.0 0.499929 0.37300400000000017 0.125202 1.0000\n V V3 1.0 0.49945400000000006 0.8732700000000002 0.626023 1.0000\n V V4 1.0 0.49942800000000004 0.12605 0.373312 1.0000\n Re Re1 1.0 0.9991529999999998 0.750142 0.250188 1.0000\n Re Re2 1.0 0.0006680000000000266 0.9999680000000003 0.999036 1.0000\n Re Re3 1.0 0.0006790000000000044 0.4990930000000001 0.499893 1.0000\n Re Re4 1.0 0.9987880000000001 0.250426 0.750512 1.0000\n O O1 1.0 0.207308 0.021210999999999938 0.7713729999999996 1.0000\n O O2 1.0 0.207299 0.271379 0.521231 1.0000\n O O3 1.0 0.206742 0.7723890000000002 0.021347 1.0000\n O O4 1.0 0.206777 0.521343 0.272386 1.0000\n O O5 1.0 0.793455 0.728877 0.478146 1.0000\n O O6 1.0 0.793542 0.9781210000000004 0.22883 1.0000\n O O7 1.0 0.792397 0.479242 0.728393 1.0000\n O O8 1.0 0.792353 0.22841300000000006 0.979261 1.0000\n O O9 1.0 0.288734 0.894487 0.394479 1.0000\n O O10 1.0 0.287368 0.14492300000000005 0.142507 1.0000\n O O11 1.0 0.287407 0.6425230000000003 0.644924 1.0000\n O O12 1.0 0.289988 0.39559200000000005 0.895606 1.0000\n O O13 1.0 0.7117010000000001 0.10575399999999999 0.605766 1.0000\n O O14 1.0 0.712534 0.35757500000000014 0.355286 1.0000\n O O15 1.0 0.712568 0.855308 0.85759 1.0000\n O O16 1.0 0.711815 0.605692 0.10568599999999997 1.0000\n Bh Bh1 1.0 0.48166418 0.47412567099999997 0.8181888309999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b36cfa68-bdc9-4d2b-9001-5545ca877200", "mp_id": "mp-1048483", "action_prompt": "Insert a Tc atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.21 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2AlNi3O7\n_chemical_formula_sum \"Ba2 Al1 Ni3 O7\"\n_cell_length_a 3.750112\n_cell_length_b 3.911509\n_cell_length_c 11.334825\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.5 0.3117849999999999 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.5 0.6882149999999999 1.0000\n Al Al1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.147123 1.0000\n Ni Ni2 1.0 0.0 0.0 0.852877 1.0000\n Ni Ni3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.0 0.5 0.49999999999999983 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.11023599999999999 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.8897639999999999 1.0000\n O O4 1.0 0.0 0.5 0.109659 1.0000\n O O5 1.0 0.0 0.5 0.890341 1.0000\n O O6 1.0 0.0 0.0 0.332962 1.0000\n O O7 1.0 0.0 0.0 0.667038 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2AlNi3O7Tc\n_chemical_formula_sum \"Ba2 Al1 Ni3 O7 Tc1\"\n_cell_length_a 3.750112\n_cell_length_b 3.911509\n_cell_length_c 11.334825\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.5 0.3117849999999999 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.5 0.6882149999999999 1.0000\n Al Al1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.147123 1.0000\n Ni Ni2 1.0 0.0 0.0 0.852877 1.0000\n Ni Ni3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.0 0.5 0.49999999999999983 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.11023599999999999 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.8897639999999999 1.0000\n O O4 1.0 0.0 0.5 0.109659 1.0000\n O O5 1.0 0.0 0.5 0.890341 1.0000\n O O6 1.0 0.0 0.0 0.332962 1.0000\n O O7 1.0 0.0 0.0 0.667038 1.0000\n Tc Tc1 1.0 0.4099999999999998 0.41000000000000003 0.40918155999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2903b941-f843-4fb0-8276-1e073c942b4f", "mp_id": "mp-1196290", "action_prompt": "Insert a Kr atom in the line between atoms at indices 9 and 2, and the inserted atom must be 2.63 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4P8O36\n_chemical_formula_sum \"Ge4 P8 O36\"\n_cell_length_a 4.876505\n_cell_length_b 8.41757901\n_cell_length_c 15.602034999999999\n_cell_angle_alpha 99.61125826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.256362 0.745896 0.999783 1.0000\n Ge Ge2 1.0 0.7563619999999998 0.7541039999999997 0.500217 1.0000\n Ge Ge3 1.0 0.743638 0.254104 0.00021700000000000007 1.0000\n Ge Ge4 1.0 0.243638 0.24589600000000003 0.49978300000000014 1.0000\n P P1 1.0 0.748022 0.8905820000000001 0.8985750000000003 1.0000\n P P2 1.0 0.24802199999999996 0.609418 0.601425 1.0000\n P P3 1.0 0.251978 0.109418 0.101425 1.0000\n P P4 1.0 0.7519779999999999 0.390582 0.398575 1.0000\n P P5 1.0 0.25275 0.886354 0.3980580000000001 1.0000\n P P6 1.0 0.75275 0.6136459999999998 0.101942 1.0000\n P P7 1.0 0.74725 0.11364599999999997 0.601942 1.0000\n P P8 1.0 0.24724999999999997 0.38635400000000003 0.898058 1.0000\n O O1 1.0 0.630098 0.0609430000000001 0.9280730000000004 1.0000\n O O2 1.0 0.130098 0.439057 0.571927 1.0000\n O O3 1.0 0.369902 0.939057 0.071927 1.0000\n O O4 1.0 0.869902 0.5609429999999997 0.428073 1.0000\n O O5 1.0 0.04278 0.876981 0.934058 1.0000\n O O6 1.0 0.5427799999999999 0.623019 0.565942 1.0000\n O O7 1.0 0.9572199999999998 0.123019 0.065942 1.0000\n O O8 1.0 0.45721999999999996 0.37698099999999996 0.434058 1.0000\n O O9 1.0 0.550093 0.76172 0.921932 1.0000\n O O10 1.0 0.05009299999999999 0.73828 0.578068 1.0000\n O O11 1.0 0.449907 0.23827999999999996 0.07806800000000004 1.0000\n O O12 1.0 0.949907 0.26172 0.421932 1.0000\n O O13 1.0 0.81852 0.8587579999999999 0.800206 1.0000\n O O14 1.0 0.31852 0.6412419999999998 0.699794 1.0000\n O O15 1.0 0.18148 0.141242 0.199794 1.0000\n O O16 1.0 0.6814799999999999 0.35875799999999997 0.300206 1.0000\n O O17 1.0 0.444304 0.7604429999999996 0.428121 1.0000\n O O18 1.0 0.9443039999999999 0.739557 0.071879 1.0000\n O O19 1.0 0.5556959999999999 0.239557 0.571879 1.0000\n O O20 1.0 0.055695999999999996 0.26044300000000004 0.9281210000000001 1.0000\n O O21 1.0 0.955985 0.87251 0.43008000000000013 1.0000\n O O22 1.0 0.4559849999999999 0.62749 0.06992 1.0000\n O O23 1.0 0.044015 0.12749 0.56992 1.0000\n O O24 1.0 0.544015 0.37251 0.93008 1.0000\n O O25 1.0 0.257326 0.853365 0.29521 1.0000\n O O26 1.0 0.757326 0.646635 0.20479000000000008 1.0000\n O O27 1.0 0.7426739999999998 0.146635 0.70479 1.0000\n O O28 1.0 0.242674 0.3533649999999999 0.7952100000000003 1.0000\n O O29 1.0 0.6376939999999998 0.940221 0.574869 1.0000\n O O30 1.0 0.137694 0.559779 0.925131 1.0000\n O O31 1.0 0.362306 0.05977900000000004 0.425131 1.0000\n O O32 1.0 0.8623059999999999 0.4402209999999999 0.074869 1.0000\n O O33 1.0 0.3495769999999999 0.605966 0.24798200000000006 1.0000\n O O34 1.0 0.849577 0.8940339999999997 0.252018 1.0000\n O O35 1.0 0.650423 0.394034 0.752018 1.0000\n O O36 1.0 0.15042299999999997 0.10596600000000002 0.747982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4P8O36Kr\n_chemical_formula_sum \"Ge4 P8 O36 Kr1\"\n_cell_length_a 4.876505\n_cell_length_b 8.41757901\n_cell_length_c 15.602034999999999\n_cell_angle_alpha 99.61125826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.256362 0.745896 0.999783 1.0000\n Ge Ge2 1.0 0.7563619999999998 0.7541039999999997 0.500217 1.0000\n Ge Ge3 1.0 0.743638 0.254104 0.00021700000000000007 1.0000\n Ge Ge4 1.0 0.243638 0.24589600000000003 0.49978300000000014 1.0000\n P P1 1.0 0.748022 0.8905820000000001 0.8985750000000003 1.0000\n P P2 1.0 0.24802199999999996 0.609418 0.601425 1.0000\n P P3 1.0 0.251978 0.109418 0.101425 1.0000\n P P4 1.0 0.7519779999999999 0.390582 0.398575 1.0000\n P P5 1.0 0.25275 0.886354 0.3980580000000001 1.0000\n P P6 1.0 0.75275 0.6136459999999998 0.101942 1.0000\n P P7 1.0 0.74725 0.11364599999999997 0.601942 1.0000\n P P8 1.0 0.24724999999999997 0.38635400000000003 0.898058 1.0000\n O O1 1.0 0.630098 0.0609430000000001 0.9280730000000004 1.0000\n O O2 1.0 0.130098 0.439057 0.571927 1.0000\n O O3 1.0 0.369902 0.939057 0.071927 1.0000\n O O4 1.0 0.869902 0.5609429999999997 0.428073 1.0000\n O O5 1.0 0.04278 0.876981 0.934058 1.0000\n O O6 1.0 0.5427799999999999 0.623019 0.565942 1.0000\n O O7 1.0 0.9572199999999998 0.123019 0.065942 1.0000\n O O8 1.0 0.45721999999999996 0.37698099999999996 0.434058 1.0000\n O O9 1.0 0.550093 0.76172 0.921932 1.0000\n O O10 1.0 0.05009299999999999 0.73828 0.578068 1.0000\n O O11 1.0 0.449907 0.23827999999999996 0.07806800000000004 1.0000\n O O12 1.0 0.949907 0.26172 0.421932 1.0000\n O O13 1.0 0.81852 0.8587579999999999 0.800206 1.0000\n O O14 1.0 0.31852 0.6412419999999998 0.699794 1.0000\n O O15 1.0 0.18148 0.141242 0.199794 1.0000\n O O16 1.0 0.6814799999999999 0.35875799999999997 0.300206 1.0000\n O O17 1.0 0.444304 0.7604429999999996 0.428121 1.0000\n O O18 1.0 0.9443039999999999 0.739557 0.071879 1.0000\n O O19 1.0 0.5556959999999999 0.239557 0.571879 1.0000\n O O20 1.0 0.055695999999999996 0.26044300000000004 0.9281210000000001 1.0000\n O O21 1.0 0.955985 0.87251 0.43008000000000013 1.0000\n O O22 1.0 0.4559849999999999 0.62749 0.06992 1.0000\n O O23 1.0 0.044015 0.12749 0.56992 1.0000\n O O24 1.0 0.544015 0.37251 0.93008 1.0000\n O O25 1.0 0.257326 0.853365 0.29521 1.0000\n O O26 1.0 0.757326 0.646635 0.20479000000000008 1.0000\n O O27 1.0 0.7426739999999998 0.146635 0.70479 1.0000\n O O28 1.0 0.242674 0.3533649999999999 0.7952100000000003 1.0000\n O O29 1.0 0.6376939999999998 0.940221 0.574869 1.0000\n O O30 1.0 0.137694 0.559779 0.925131 1.0000\n O O31 1.0 0.362306 0.05977900000000004 0.425131 1.0000\n O O32 1.0 0.8623059999999999 0.4402209999999999 0.074869 1.0000\n O O33 1.0 0.3495769999999999 0.605966 0.24798200000000006 1.0000\n O O34 1.0 0.849577 0.8940339999999997 0.252018 1.0000\n O O35 1.0 0.650423 0.394034 0.752018 1.0000\n O O36 1.0 0.15042299999999997 0.10596600000000002 0.747982 1.0000\n Kr Kr1 1.0 0.7452143760000001 0.31630476599999996 0.017815425000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71b54005-381a-4fb6-90d8-54dfae16d634", "mp_id": "mp-532700", "action_prompt": "Insert a F atom in the line between atoms at indices 49 and 5, and the inserted atom must be 2.65 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3La21Zn2Cu10O48\n_chemical_formula_sum \"Sr3 La21 Zn2 Cu10 O48\"\n_cell_length_a 5.36805\n_cell_length_b 5.533925\n_cell_length_c 39.24638072\n_cell_angle_alpha 89.80141967\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.503077 0.545777 1.0000\n Sr Sr2 1.0 0.0 0.50292 0.21357100000000004 1.0000\n Sr Sr3 1.0 0.4999999999999999 0.501982 0.048356 1.0000\n La La1 1.0 0.0 0.511349 0.88103 1.0000\n La La2 1.0 0.0 0.015186999999999999 0.954904 1.0000\n La La3 1.0 0.4999999999999999 0.51357 0.712758 1.0000\n La La4 1.0 0.4999999999999999 0.015334999999999994 0.7863220000000001 1.0000\n La La5 1.0 0.4999999999999999 0.984368 0.881328 1.0000\n La La6 1.0 0.4999999999999999 0.486117 0.9558440000000001 1.0000\n La La7 1.0 0.0 0.018649 0.617616 1.0000\n La La8 1.0 0.0 0.9832370000000002 0.713256 1.0000\n La La9 1.0 0.0 0.48658800000000013 0.787133 1.0000\n La La10 1.0 0.4999999999999999 0.5129750000000001 0.37920100000000007 1.0000\n La La11 1.0 0.4999999999999999 0.012601 0.452893 1.0000\n La La12 1.0 0.4999999999999999 0.979737 0.544915 1.0000\n La La13 1.0 0.4999999999999999 0.49187 0.618584 1.0000\n La La14 1.0 0.0 0.014771 0.285617 1.0000\n La La15 1.0 0.0 0.98519 0.379175 1.0000\n La La16 1.0 0.0 0.483739 0.45364 1.0000\n La La17 1.0 0.4999999999999999 0.013608000000000002 0.11999600000000002 1.0000\n La La18 1.0 0.4999999999999999 0.982886 0.212482 1.0000\n La La19 1.0 0.4999999999999999 0.486751 0.285684 1.0000\n La La20 1.0 0.0 0.9810260000000001 0.047511 1.0000\n La La21 1.0 0.0 0.48755100000000007 0.121213 1.0000\n Zn Zn1 1.0 0.0 0.998556 0.8351069999999999 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.003146000000000001 0.663859 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.500692 0.8338410000000002 1.0000\n Cu Cu2 1.0 0.0 0.9959280000000003 0.500041 1.0000\n Cu Cu3 1.0 0.0 0.4977620000000001 0.6657610000000002 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.497105 0.499135 1.0000\n Cu Cu5 1.0 0.0 0.498857 0.332025 1.0000\n Cu Cu6 1.0 0.4999999999999999 0.996278 0.002139 1.0000\n Cu Cu7 1.0 0.4999999999999999 0.49802200000000013 0.166011 1.0000\n Cu Cu8 1.0 0.4999999999999999 0.9998220000000001 0.333469 1.0000\n Cu Cu9 1.0 0.0 0.499524 0.001538 1.0000\n Cu Cu10 1.0 0.0 0.997104 0.167922 1.0000\n O O1 1.0 0.24642499999999998 0.750632 0.995429 1.0000\n O O2 1.0 0.0 0.9491310000000001 0.892385 1.0000\n O O3 1.0 0.0 0.442675 0.9376680000000001 1.0000\n O O4 1.0 0.745013 0.744274 0.8287950000000001 1.0000\n O O5 1.0 0.745774 0.256927 0.8375940000000001 1.0000\n O O6 1.0 0.7535749999999999 0.750632 0.995429 1.0000\n O O7 1.0 0.4999999999999999 0.944555 0.727664 1.0000\n O O8 1.0 0.4999999999999999 0.432458 0.770627 1.0000\n O O9 1.0 0.4999999999999999 0.565777 0.896425 1.0000\n O O10 1.0 0.4999999999999999 0.056129 0.9381670000000001 1.0000\n O O11 1.0 0.246098 0.743466 0.663483 1.0000\n O O12 1.0 0.245656 0.254824 0.672357 1.0000\n O O13 1.0 0.254987 0.744274 0.8287950000000001 1.0000\n O O14 1.0 0.254226 0.256927 0.8375940000000001 1.0000\n O O15 1.0 0.0 0.965424 0.560658 1.0000\n O O16 1.0 0.0 0.433202 0.607185 1.0000\n O O17 1.0 0.0 0.5668830000000001 0.730124 1.0000\n O O18 1.0 0.0 0.053814 0.773425 1.0000\n O O19 1.0 0.746023 0.7503200000000001 0.4950550000000001 1.0000\n O O20 1.0 0.7449899999999999 0.24304700000000004 0.501302 1.0000\n O O21 1.0 0.753902 0.743466 0.663483 1.0000\n O O22 1.0 0.754344 0.254824 0.672357 1.0000\n O O23 1.0 0.4999999999999999 0.9434750000000001 0.394171 1.0000\n O O24 1.0 0.4999999999999999 0.445312 0.43753500000000006 1.0000\n O O25 1.0 0.4999999999999999 0.566065 0.562232 1.0000\n O O26 1.0 0.4999999999999999 0.050834 0.607396 1.0000\n O O27 1.0 0.251846 0.751014 0.329689 1.0000\n O O28 1.0 0.251718 0.248192 0.337583 1.0000\n O O29 1.0 0.253977 0.7503200000000001 0.4950550000000001 1.0000\n O O30 1.0 0.25501 0.24304700000000004 0.501302 1.0000\n O O31 1.0 0.0 0.96877 0.22816100000000003 1.0000\n O O32 1.0 0.0 0.44790900000000006 0.276309 1.0000\n O O33 1.0 0.0 0.554249 0.394276 1.0000\n O O34 1.0 0.0 0.055563 0.43753200000000003 1.0000\n O O35 1.0 0.7494949999999999 0.7534400000000001 0.16288 1.0000\n O O36 1.0 0.747977 0.241603 0.16898 1.0000\n O O37 1.0 0.7481540000000001 0.751014 0.329689 1.0000\n O O38 1.0 0.7482819999999999 0.248192 0.337583 1.0000\n O O39 1.0 0.4999999999999999 0.974665 0.06082 1.0000\n O O40 1.0 0.4999999999999999 0.456809 0.11070300000000001 1.0000\n O O41 1.0 0.4999999999999999 0.553773 0.227646 1.0000\n O O42 1.0 0.4999999999999999 0.056111 0.27179 1.0000\n O O43 1.0 0.244946 0.245148 0.0014670000000000002 1.0000\n O O44 1.0 0.250505 0.7534400000000001 0.16288 1.0000\n O O45 1.0 0.252023 0.241603 0.16898 1.0000\n O O46 1.0 0.0 0.5602740000000002 0.062526 1.0000\n O O47 1.0 0.0 0.053569 0.105265 1.0000\n O O48 1.0 0.755054 0.245148 0.0014670000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3La21Zn2Cu10O48F\n_chemical_formula_sum \"Sr3 La21 Zn2 Cu10 O48 F1\"\n_cell_length_a 5.36805\n_cell_length_b 5.533925\n_cell_length_c 39.24638072\n_cell_angle_alpha 89.80141967\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.503077 0.545777 1.0000\n Sr Sr2 1.0 0.0 0.50292 0.21357100000000004 1.0000\n Sr Sr3 1.0 0.4999999999999999 0.501982 0.048356 1.0000\n La La1 1.0 0.0 0.511349 0.88103 1.0000\n La La2 1.0 0.0 0.015186999999999999 0.954904 1.0000\n La La3 1.0 0.4999999999999999 0.51357 0.712758 1.0000\n La La4 1.0 0.4999999999999999 0.015334999999999994 0.7863220000000001 1.0000\n La La5 1.0 0.4999999999999999 0.984368 0.881328 1.0000\n La La6 1.0 0.4999999999999999 0.486117 0.9558440000000001 1.0000\n La La7 1.0 0.0 0.018649 0.617616 1.0000\n La La8 1.0 0.0 0.9832370000000002 0.713256 1.0000\n La La9 1.0 0.0 0.48658800000000013 0.787133 1.0000\n La La10 1.0 0.4999999999999999 0.5129750000000001 0.37920100000000007 1.0000\n La La11 1.0 0.4999999999999999 0.012601 0.452893 1.0000\n La La12 1.0 0.4999999999999999 0.979737 0.544915 1.0000\n La La13 1.0 0.4999999999999999 0.49187 0.618584 1.0000\n La La14 1.0 0.0 0.014771 0.285617 1.0000\n La La15 1.0 0.0 0.98519 0.379175 1.0000\n La La16 1.0 0.0 0.483739 0.45364 1.0000\n La La17 1.0 0.4999999999999999 0.013608000000000002 0.11999600000000002 1.0000\n La La18 1.0 0.4999999999999999 0.982886 0.212482 1.0000\n La La19 1.0 0.4999999999999999 0.486751 0.285684 1.0000\n La La20 1.0 0.0 0.9810260000000001 0.047511 1.0000\n La La21 1.0 0.0 0.48755100000000007 0.121213 1.0000\n Zn Zn1 1.0 0.0 0.998556 0.8351069999999999 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.003146000000000001 0.663859 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.500692 0.8338410000000002 1.0000\n Cu Cu2 1.0 0.0 0.9959280000000003 0.500041 1.0000\n Cu Cu3 1.0 0.0 0.4977620000000001 0.6657610000000002 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.497105 0.499135 1.0000\n Cu Cu5 1.0 0.0 0.498857 0.332025 1.0000\n Cu Cu6 1.0 0.4999999999999999 0.996278 0.002139 1.0000\n Cu Cu7 1.0 0.4999999999999999 0.49802200000000013 0.166011 1.0000\n Cu Cu8 1.0 0.4999999999999999 0.9998220000000001 0.333469 1.0000\n Cu Cu9 1.0 0.0 0.499524 0.001538 1.0000\n Cu Cu10 1.0 0.0 0.997104 0.167922 1.0000\n O O1 1.0 0.24642499999999998 0.750632 0.995429 1.0000\n O O2 1.0 0.0 0.9491310000000001 0.892385 1.0000\n O O3 1.0 0.0 0.442675 0.9376680000000001 1.0000\n O O4 1.0 0.745013 0.744274 0.8287950000000001 1.0000\n O O5 1.0 0.745774 0.256927 0.8375940000000001 1.0000\n O O6 1.0 0.7535749999999999 0.750632 0.995429 1.0000\n O O7 1.0 0.4999999999999999 0.944555 0.727664 1.0000\n O O8 1.0 0.4999999999999999 0.432458 0.770627 1.0000\n O O9 1.0 0.4999999999999999 0.565777 0.896425 1.0000\n O O10 1.0 0.4999999999999999 0.056129 0.9381670000000001 1.0000\n O O11 1.0 0.246098 0.743466 0.663483 1.0000\n O O12 1.0 0.245656 0.254824 0.672357 1.0000\n O O13 1.0 0.254987 0.744274 0.8287950000000001 1.0000\n O O14 1.0 0.254226 0.256927 0.8375940000000001 1.0000\n O O15 1.0 0.0 0.965424 0.560658 1.0000\n O O16 1.0 0.0 0.433202 0.607185 1.0000\n O O17 1.0 0.0 0.5668830000000001 0.730124 1.0000\n O O18 1.0 0.0 0.053814 0.773425 1.0000\n O O19 1.0 0.746023 0.7503200000000001 0.4950550000000001 1.0000\n O O20 1.0 0.7449899999999999 0.24304700000000004 0.501302 1.0000\n O O21 1.0 0.753902 0.743466 0.663483 1.0000\n O O22 1.0 0.754344 0.254824 0.672357 1.0000\n O O23 1.0 0.4999999999999999 0.9434750000000001 0.394171 1.0000\n O O24 1.0 0.4999999999999999 0.445312 0.43753500000000006 1.0000\n O O25 1.0 0.4999999999999999 0.566065 0.562232 1.0000\n O O26 1.0 0.4999999999999999 0.050834 0.607396 1.0000\n O O27 1.0 0.251846 0.751014 0.329689 1.0000\n O O28 1.0 0.251718 0.248192 0.337583 1.0000\n O O29 1.0 0.253977 0.7503200000000001 0.4950550000000001 1.0000\n O O30 1.0 0.25501 0.24304700000000004 0.501302 1.0000\n O O31 1.0 0.0 0.96877 0.22816100000000003 1.0000\n O O32 1.0 0.0 0.44790900000000006 0.276309 1.0000\n O O33 1.0 0.0 0.554249 0.394276 1.0000\n O O34 1.0 0.0 0.055563 0.43753200000000003 1.0000\n O O35 1.0 0.7494949999999999 0.7534400000000001 0.16288 1.0000\n O O36 1.0 0.747977 0.241603 0.16898 1.0000\n O O37 1.0 0.7481540000000001 0.751014 0.329689 1.0000\n O O38 1.0 0.7482819999999999 0.248192 0.337583 1.0000\n O O39 1.0 0.4999999999999999 0.974665 0.06082 1.0000\n O O40 1.0 0.4999999999999999 0.456809 0.11070300000000001 1.0000\n O O41 1.0 0.4999999999999999 0.553773 0.227646 1.0000\n O O42 1.0 0.4999999999999999 0.056111 0.27179 1.0000\n O O43 1.0 0.244946 0.245148 0.0014670000000000002 1.0000\n O O44 1.0 0.250505 0.7534400000000001 0.16288 1.0000\n O O45 1.0 0.252023 0.241603 0.16898 1.0000\n O O46 1.0 0.0 0.5602740000000002 0.062526 1.0000\n O O47 1.0 0.0 0.053569 0.105265 1.0000\n O O48 1.0 0.755054 0.245148 0.0014670000000000002 1.0000\n F F1 1.0 0.37785032199999996 0.386018429 0.774801492 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35e184f4-132c-41e1-ab33-42bbc740fd0e", "mp_id": "mp-779525", "action_prompt": "Insert a Xe atom in the line between atoms at indices 33 and 53, and the inserted atom must be 0.83 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Sb6P16O58\n_chemical_formula_sum \"Li6 Sb6 P16 O58\"\n_cell_length_a 9.81431617\n_cell_length_b 9.814316169999998\n_cell_length_c 14.34933458\n_cell_angle_alpha 89.75970408\n_cell_angle_beta 89.75970408\n_cell_angle_gamma 60.18746356\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.05281599999999999 0.9652879999999999 0.49652399999999985 1.0000\n Li Li2 1.0 0.9652880000000001 0.052816 0.996524 1.0000\n Li Li3 1.0 0.324623 0.903627 0.05123299999999998 1.0000\n Li Li4 1.0 0.903627 0.324623 0.551233 1.0000\n Li Li5 1.0 0.7738590000000001 0.898096 0.551811 1.0000\n Li Li6 1.0 0.8980959999999999 0.773859 0.051811 1.0000\n Sb Sb1 1.0 0.43640500000000004 0.5615569999999999 0.749403 1.0000\n Sb Sb2 1.0 0.561557 0.436405 0.249403 1.0000\n Sb Sb3 1.0 0.434061 0.0018599999999999999 0.253402 1.0000\n Sb Sb4 1.0 0.561284 0.003972000000000001 0.7493699999999998 1.0000\n Sb Sb5 1.0 0.0018600000000000155 0.434061 0.7534019999999997 1.0000\n Sb Sb6 1.0 0.0039720000000000024 0.561284 0.24936999999999998 1.0000\n P P1 1.0 0.30484000000000006 0.776203 0.3458439999999998 1.0000\n P P2 1.0 0.309911 0.913071 0.8424799999999997 1.0000\n P P3 1.0 0.776203 0.30484 0.8458439999999997 1.0000\n P P4 1.0 0.666012 0.669245 0.128124 1.0000\n P P5 1.0 0.669245 0.666012 0.628124 1.0000\n P P6 1.0 0.913071 0.309911 0.34247999999999984 1.0000\n P P7 1.0 0.08346600000000001 0.219916 0.15712799999999993 1.0000\n P P8 1.0 0.7763240000000001 0.912136 0.344513 1.0000\n P P9 1.0 0.219916 0.083466 0.657128 1.0000\n P P10 1.0 0.912136 0.776324 0.8445129999999996 1.0000\n P P11 1.0 0.08519399999999998 0.6938 0.6611119999999998 1.0000\n P P12 1.0 0.333308 0.333711 0.8721999999999999 1.0000\n P P13 1.0 0.333711 0.333308 0.3722 1.0000\n P P14 1.0 0.22381799999999996 0.696256 0.157957 1.0000\n P P15 1.0 0.6938 0.085194 0.16111199999999992 1.0000\n P P16 1.0 0.696256 0.223818 0.6579569999999997 1.0000\n O O1 1.0 0.20628199999999994 0.788195 0.25278599999999996 1.0000\n O O2 1.0 0.213181 0.795162 0.07714899999999995 1.0000\n O O3 1.0 0.336351 0.744117 0.833823 1.0000\n O O4 1.0 0.20433399999999996 0.010330000000000002 0.7551269999999998 1.0000\n O O5 1.0 0.19970900000000003 0.0030390000000000005 0.576674 1.0000\n O O6 1.0 0.336201 0.917173 0.33895099999999984 1.0000\n O O7 1.0 0.465101 0.61989 0.336618 1.0000\n O O8 1.0 0.519201 0.677628 0.6750609999999997 1.0000\n O O9 1.0 0.61989 0.465101 0.836618 1.0000\n O O10 1.0 0.795162 0.213181 0.577149 1.0000\n O O11 1.0 0.788195 0.206282 0.752786 1.0000\n O O12 1.0 0.7441169999999999 0.336351 0.3338229999999999 1.0000\n O O13 1.0 0.510608 0.813415 0.16988099999999998 1.0000\n O O14 1.0 0.4731589999999999 0.903982 0.8317619999999997 1.0000\n O O15 1.0 0.6776280000000002 0.519201 0.175061 1.0000\n O O16 1.0 0.66198 0.677374 0.025170999999999992 1.0000\n O O17 1.0 0.677374 0.66198 0.525171 1.0000\n O O18 1.0 0.813415 0.5106079999999998 0.6698809999999996 1.0000\n O O19 1.0 0.6236820000000001 0.900867 0.33340799999999987 1.0000\n O O20 1.0 0.6801210000000001 0.8131139999999999 0.666359 1.0000\n O O21 1.0 0.917173 0.336201 0.838951 1.0000\n O O22 1.0 0.010329999999999999 0.204334 0.25512699999999994 1.0000\n O O23 1.0 0.0030390000000000018 0.199709 0.07667399999999996 1.0000\n O O24 1.0 0.985217 0.228399 0.431226 1.0000\n O O25 1.0 0.903982 0.47315899999999994 0.3317619999999999 1.0000\n O O26 1.0 0.8131139999999999 0.680121 0.16635899999999992 1.0000\n O O27 1.0 0.07952200000000001 0.258365 0.660048 1.0000\n O O28 1.0 0.900867 0.623682 0.8334079999999997 1.0000\n O O29 1.0 0.743604 0.9194049999999999 0.8342349999999996 1.0000\n O O30 1.0 0.22839899999999996 0.985217 0.9312259999999999 1.0000\n O O31 1.0 0.7962389999999999 0.992551 0.082286 1.0000\n O O32 1.0 0.78454 0.012132 0.258424 1.0000\n O O33 1.0 0.258365 0.079522 0.160048 1.0000\n O O34 1.0 0.08744 0.377318 0.162461 1.0000\n O O35 1.0 0.9194050000000002 0.743604 0.33423499999999984 1.0000\n O O36 1.0 0.19447399999999995 0.316388 0.827194 1.0000\n O O37 1.0 0.08706499999999998 0.534092 0.66711 1.0000\n O O38 1.0 0.992551 0.796239 0.5822859999999996 1.0000\n O O39 1.0 0.9822310000000001 0.785811 0.9338089999999998 1.0000\n O O40 1.0 0.012131999999999976 0.78454 0.7584239999999997 1.0000\n O O41 1.0 0.08144900000000001 0.664479 0.15729199999999996 1.0000\n O O42 1.0 0.3163879999999999 0.194474 0.3271939999999999 1.0000\n O O43 1.0 0.3773179999999999 0.08744 0.662461 1.0000\n O O44 1.0 0.19391199999999997 0.48779800000000006 0.326046 1.0000\n O O45 1.0 0.3327379999999999 0.333255 0.9745909999999997 1.0000\n O O46 1.0 0.333255 0.332738 0.474591 1.0000\n O O47 1.0 0.31769900000000006 0.488034 0.8261749999999998 1.0000\n O O48 1.0 0.534092 0.087065 0.16710999999999993 1.0000\n O O49 1.0 0.487798 0.193912 0.8260459999999998 1.0000\n O O50 1.0 0.257135 0.660587 0.6600919999999997 1.0000\n O O51 1.0 0.20816799999999994 0.792024 0.427999 1.0000\n O O52 1.0 0.377285 0.533667 0.163885 1.0000\n O O53 1.0 0.48803399999999997 0.317699 0.326175 1.0000\n O O54 1.0 0.533667 0.377285 0.6638849999999996 1.0000\n O O55 1.0 0.664479 0.081449 0.657292 1.0000\n O O56 1.0 0.785811 0.982231 0.433809 1.0000\n O O57 1.0 0.660587 0.257135 0.16009199999999993 1.0000\n O O58 1.0 0.792024 0.208168 0.9279989999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Sb6P16O58Xe\n_chemical_formula_sum \"Li6 Sb6 P16 O58 Xe1\"\n_cell_length_a 9.81431617\n_cell_length_b 9.814316169999998\n_cell_length_c 14.34933458\n_cell_angle_alpha 89.75970408\n_cell_angle_beta 89.75970408\n_cell_angle_gamma 60.18746356\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.05281599999999999 0.9652879999999999 0.49652399999999985 1.0000\n Li Li2 1.0 0.9652880000000001 0.052816 0.996524 1.0000\n Li Li3 1.0 0.324623 0.903627 0.05123299999999998 1.0000\n Li Li4 1.0 0.903627 0.324623 0.551233 1.0000\n Li Li5 1.0 0.7738590000000001 0.898096 0.551811 1.0000\n Li Li6 1.0 0.8980959999999999 0.773859 0.051811 1.0000\n Sb Sb1 1.0 0.43640500000000004 0.5615569999999999 0.749403 1.0000\n Sb Sb2 1.0 0.561557 0.436405 0.249403 1.0000\n Sb Sb3 1.0 0.434061 0.0018599999999999999 0.253402 1.0000\n Sb Sb4 1.0 0.561284 0.003972000000000001 0.7493699999999998 1.0000\n Sb Sb5 1.0 0.0018600000000000155 0.434061 0.7534019999999997 1.0000\n Sb Sb6 1.0 0.0039720000000000024 0.561284 0.24936999999999998 1.0000\n P P1 1.0 0.30484000000000006 0.776203 0.3458439999999998 1.0000\n P P2 1.0 0.309911 0.913071 0.8424799999999997 1.0000\n P P3 1.0 0.776203 0.30484 0.8458439999999997 1.0000\n P P4 1.0 0.666012 0.669245 0.128124 1.0000\n P P5 1.0 0.669245 0.666012 0.628124 1.0000\n P P6 1.0 0.913071 0.309911 0.34247999999999984 1.0000\n P P7 1.0 0.08346600000000001 0.219916 0.15712799999999993 1.0000\n P P8 1.0 0.7763240000000001 0.912136 0.344513 1.0000\n P P9 1.0 0.219916 0.083466 0.657128 1.0000\n P P10 1.0 0.912136 0.776324 0.8445129999999996 1.0000\n P P11 1.0 0.08519399999999998 0.6938 0.6611119999999998 1.0000\n P P12 1.0 0.333308 0.333711 0.8721999999999999 1.0000\n P P13 1.0 0.333711 0.333308 0.3722 1.0000\n P P14 1.0 0.22381799999999996 0.696256 0.157957 1.0000\n P P15 1.0 0.6938 0.085194 0.16111199999999992 1.0000\n P P16 1.0 0.696256 0.223818 0.6579569999999997 1.0000\n O O1 1.0 0.20628199999999994 0.788195 0.25278599999999996 1.0000\n O O2 1.0 0.213181 0.795162 0.07714899999999995 1.0000\n O O3 1.0 0.336351 0.744117 0.833823 1.0000\n O O4 1.0 0.20433399999999996 0.010330000000000002 0.7551269999999998 1.0000\n O O5 1.0 0.19970900000000003 0.0030390000000000005 0.576674 1.0000\n O O6 1.0 0.336201 0.917173 0.33895099999999984 1.0000\n O O7 1.0 0.465101 0.61989 0.336618 1.0000\n O O8 1.0 0.519201 0.677628 0.6750609999999997 1.0000\n O O9 1.0 0.61989 0.465101 0.836618 1.0000\n O O10 1.0 0.795162 0.213181 0.577149 1.0000\n O O11 1.0 0.788195 0.206282 0.752786 1.0000\n O O12 1.0 0.7441169999999999 0.336351 0.3338229999999999 1.0000\n O O13 1.0 0.510608 0.813415 0.16988099999999998 1.0000\n O O14 1.0 0.4731589999999999 0.903982 0.8317619999999997 1.0000\n O O15 1.0 0.6776280000000002 0.519201 0.175061 1.0000\n O O16 1.0 0.66198 0.677374 0.025170999999999992 1.0000\n O O17 1.0 0.677374 0.66198 0.525171 1.0000\n O O18 1.0 0.813415 0.5106079999999998 0.6698809999999996 1.0000\n O O19 1.0 0.6236820000000001 0.900867 0.33340799999999987 1.0000\n O O20 1.0 0.6801210000000001 0.8131139999999999 0.666359 1.0000\n O O21 1.0 0.917173 0.336201 0.838951 1.0000\n O O22 1.0 0.010329999999999999 0.204334 0.25512699999999994 1.0000\n O O23 1.0 0.0030390000000000018 0.199709 0.07667399999999996 1.0000\n O O24 1.0 0.985217 0.228399 0.431226 1.0000\n O O25 1.0 0.903982 0.47315899999999994 0.3317619999999999 1.0000\n O O26 1.0 0.8131139999999999 0.680121 0.16635899999999992 1.0000\n O O27 1.0 0.07952200000000001 0.258365 0.660048 1.0000\n O O28 1.0 0.900867 0.623682 0.8334079999999997 1.0000\n O O29 1.0 0.743604 0.9194049999999999 0.8342349999999996 1.0000\n O O30 1.0 0.22839899999999996 0.985217 0.9312259999999999 1.0000\n O O31 1.0 0.7962389999999999 0.992551 0.082286 1.0000\n O O32 1.0 0.78454 0.012132 0.258424 1.0000\n O O33 1.0 0.258365 0.079522 0.160048 1.0000\n O O34 1.0 0.08744 0.377318 0.162461 1.0000\n O O35 1.0 0.9194050000000002 0.743604 0.33423499999999984 1.0000\n O O36 1.0 0.19447399999999995 0.316388 0.827194 1.0000\n O O37 1.0 0.08706499999999998 0.534092 0.66711 1.0000\n O O38 1.0 0.992551 0.796239 0.5822859999999996 1.0000\n O O39 1.0 0.9822310000000001 0.785811 0.9338089999999998 1.0000\n O O40 1.0 0.012131999999999976 0.78454 0.7584239999999997 1.0000\n O O41 1.0 0.08144900000000001 0.664479 0.15729199999999996 1.0000\n O O42 1.0 0.3163879999999999 0.194474 0.3271939999999999 1.0000\n O O43 1.0 0.3773179999999999 0.08744 0.662461 1.0000\n O O44 1.0 0.19391199999999997 0.48779800000000006 0.326046 1.0000\n O O45 1.0 0.3327379999999999 0.333255 0.9745909999999997 1.0000\n O O46 1.0 0.333255 0.332738 0.474591 1.0000\n O O47 1.0 0.31769900000000006 0.488034 0.8261749999999998 1.0000\n O O48 1.0 0.534092 0.087065 0.16710999999999993 1.0000\n O O49 1.0 0.487798 0.193912 0.8260459999999998 1.0000\n O O50 1.0 0.257135 0.660587 0.6600919999999997 1.0000\n O O51 1.0 0.20816799999999994 0.792024 0.427999 1.0000\n O O52 1.0 0.377285 0.533667 0.163885 1.0000\n O O53 1.0 0.48803399999999997 0.317699 0.326175 1.0000\n O O54 1.0 0.533667 0.377285 0.6638849999999996 1.0000\n O O55 1.0 0.664479 0.081449 0.657292 1.0000\n O O56 1.0 0.785811 0.982231 0.433809 1.0000\n O O57 1.0 0.660587 0.257135 0.16009199999999993 1.0000\n O O58 1.0 0.792024 0.208168 0.9279989999999997 1.0000\n Xe Xe1 1.0 0.419183862 0.875925952 0.30891999199999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9630160-efce-4546-b294-88335760b5ee", "mp_id": "mp-1020620", "action_prompt": "Insert a Dy atom in the line between atoms at indices 27 and 26, and the inserted atom must be 1.22 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb5Li6B11O22\n_chemical_formula_sum \"Rb5 Li6 B11 O22\"\n_cell_length_a 6.9108715\n_cell_length_b 6.910871500000001\n_cell_length_c 13.90918786\n_cell_angle_alpha 75.49352378\n_cell_angle_beta 75.49352378\n_cell_angle_gamma 62.924863099999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.04920599999999999 0.30389000000000005 0.21294700000000008 1.0000\n Rb Rb2 1.0 0.6961100000000003 0.950794 0.7870530000000002 1.0000\n Rb Rb3 1.0 0.468372 0.12576699999999993 0.4116840000000001 1.0000\n Rb Rb4 1.0 0.8742329999999997 0.5316280000000003 0.588316 1.0000\n Rb Rb5 1.0 0.02063999999999984 0.9793600000000003 0.0 1.0000\n Li Li1 1.0 0.5747390000000004 0.5858149999999999 0.4044690000000001 1.0000\n Li Li2 1.0 0.41418499999999997 0.4252610000000001 0.595531 1.0000\n Li Li3 1.0 0.569512 0.884116 0.232007 1.0000\n Li Li4 1.0 0.115884 0.430488 0.767993 1.0000\n Li Li5 1.0 0.9120990000000002 0.502323 0.9541590000000003 1.0000\n Li Li6 1.0 0.497677 0.087901 0.045841 1.0000\n B B1 1.0 0.5512420000000001 0.3541880000000001 0.164161 1.0000\n B B2 1.0 0.645812 0.448758 0.8358390000000003 1.0000\n B B3 1.0 0.1574810000000001 0.831042 0.409378 1.0000\n B B4 1.0 0.1689579999999998 0.8425190000000002 0.5906220000000001 1.0000\n B B5 1.0 0.315124 0.711205 0.23487600000000008 1.0000\n B B6 1.0 0.28879500000000013 0.6848759999999999 0.7651240000000002 1.0000\n B B7 1.0 0.9540339999999998 0.7330220000000002 0.3160400000000001 1.0000\n B B8 1.0 0.266978 0.04596599999999997 0.6839600000000001 1.0000\n B B9 1.0 0.8704539999999998 0.12954599999999997 0.5 1.0000\n B B10 1.0 0.6016010000000002 0.689861 0.074697 1.0000\n B B11 1.0 0.3101389999999999 0.39839900000000006 0.925303 1.0000\n O O1 1.0 0.563958 0.15809700000000004 0.159138 1.0000\n O O2 1.0 0.841903 0.43604200000000004 0.840862 1.0000\n O O3 1.0 0.4249629999999999 0.8117090000000001 0.14177000000000003 1.0000\n O O4 1.0 0.1882910000000003 0.5750369999999999 0.8582300000000002 1.0000\n O O5 1.0 0.7775470000000007 0.697618 0.316461 1.0000\n O O6 1.0 0.30238199999999993 0.22245300000000012 0.683539 1.0000\n O O7 1.0 0.666816 0.4602010000000001 0.08569 1.0000\n O O8 1.0 0.539799 0.333184 0.9143100000000001 1.0000\n O O9 1.0 0.4336000000000001 0.465718 0.24555400000000008 1.0000\n O O10 1.0 0.5342819999999999 0.5664 0.7544460000000001 1.0000\n O O11 1.0 0.6829790000000001 0.317021 0.5 1.0000\n O O12 1.0 0.012230000000000008 0.72707 0.406525 1.0000\n O O13 1.0 0.27292999999999984 0.9877700000000004 0.5934750000000001 1.0000\n O O14 1.0 0.01796299999999998 0.071655 0.4106870000000001 1.0000\n O O15 1.0 0.9283450000000001 0.9820370000000003 0.589313 1.0000\n O O16 1.0 0.08653600000000004 0.774181 0.225494 1.0000\n O O17 1.0 0.22581899999999994 0.9134639999999999 0.7745060000000004 1.0000\n O O18 1.0 0.33072599999999985 0.7957530000000003 0.318855 1.0000\n O O19 1.0 0.20424699999999993 0.669274 0.6811450000000001 1.0000\n O O20 1.0 0.268944 0.731056 0.5 1.0000\n O O21 1.0 0.709535 0.789009 0.0018520000000000006 1.0000\n O O22 1.0 0.21099099999999993 0.2904650000000001 0.9981480000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb5Li6B11O22Dy\n_chemical_formula_sum \"Rb5 Li6 B11 O22 Dy1\"\n_cell_length_a 6.9108715\n_cell_length_b 6.910871500000001\n_cell_length_c 13.90918786\n_cell_angle_alpha 75.49352378\n_cell_angle_beta 75.49352378\n_cell_angle_gamma 62.924863099999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.04920599999999999 0.30389000000000005 0.21294700000000008 1.0000\n Rb Rb2 1.0 0.6961100000000003 0.950794 0.7870530000000002 1.0000\n Rb Rb3 1.0 0.468372 0.12576699999999993 0.4116840000000001 1.0000\n Rb Rb4 1.0 0.8742329999999997 0.5316280000000003 0.588316 1.0000\n Rb Rb5 1.0 0.02063999999999984 0.9793600000000003 0.0 1.0000\n Li Li1 1.0 0.5747390000000004 0.5858149999999999 0.4044690000000001 1.0000\n Li Li2 1.0 0.41418499999999997 0.4252610000000001 0.595531 1.0000\n Li Li3 1.0 0.569512 0.884116 0.232007 1.0000\n Li Li4 1.0 0.115884 0.430488 0.767993 1.0000\n Li Li5 1.0 0.9120990000000002 0.502323 0.9541590000000003 1.0000\n Li Li6 1.0 0.497677 0.087901 0.045841 1.0000\n B B1 1.0 0.5512420000000001 0.3541880000000001 0.164161 1.0000\n B B2 1.0 0.645812 0.448758 0.8358390000000003 1.0000\n B B3 1.0 0.1574810000000001 0.831042 0.409378 1.0000\n B B4 1.0 0.1689579999999998 0.8425190000000002 0.5906220000000001 1.0000\n B B5 1.0 0.315124 0.711205 0.23487600000000008 1.0000\n B B6 1.0 0.28879500000000013 0.6848759999999999 0.7651240000000002 1.0000\n B B7 1.0 0.9540339999999998 0.7330220000000002 0.3160400000000001 1.0000\n B B8 1.0 0.266978 0.04596599999999997 0.6839600000000001 1.0000\n B B9 1.0 0.8704539999999998 0.12954599999999997 0.5 1.0000\n B B10 1.0 0.6016010000000002 0.689861 0.074697 1.0000\n B B11 1.0 0.3101389999999999 0.39839900000000006 0.925303 1.0000\n O O1 1.0 0.563958 0.15809700000000004 0.159138 1.0000\n O O2 1.0 0.841903 0.43604200000000004 0.840862 1.0000\n O O3 1.0 0.4249629999999999 0.8117090000000001 0.14177000000000003 1.0000\n O O4 1.0 0.1882910000000003 0.5750369999999999 0.8582300000000002 1.0000\n O O5 1.0 0.7775470000000007 0.697618 0.316461 1.0000\n O O6 1.0 0.30238199999999993 0.22245300000000012 0.683539 1.0000\n O O7 1.0 0.666816 0.4602010000000001 0.08569 1.0000\n O O8 1.0 0.539799 0.333184 0.9143100000000001 1.0000\n O O9 1.0 0.4336000000000001 0.465718 0.24555400000000008 1.0000\n O O10 1.0 0.5342819999999999 0.5664 0.7544460000000001 1.0000\n O O11 1.0 0.6829790000000001 0.317021 0.5 1.0000\n O O12 1.0 0.012230000000000008 0.72707 0.406525 1.0000\n O O13 1.0 0.27292999999999984 0.9877700000000004 0.5934750000000001 1.0000\n O O14 1.0 0.01796299999999998 0.071655 0.4106870000000001 1.0000\n O O15 1.0 0.9283450000000001 0.9820370000000003 0.589313 1.0000\n O O16 1.0 0.08653600000000004 0.774181 0.225494 1.0000\n O O17 1.0 0.22581899999999994 0.9134639999999999 0.7745060000000004 1.0000\n O O18 1.0 0.33072599999999985 0.7957530000000003 0.318855 1.0000\n O O19 1.0 0.20424699999999993 0.669274 0.6811450000000001 1.0000\n O O20 1.0 0.268944 0.731056 0.5 1.0000\n O O21 1.0 0.709535 0.789009 0.0018520000000000006 1.0000\n O O22 1.0 0.21099099999999993 0.2904650000000001 0.9981480000000001 1.0000\n Dy Dy1 1.0 0.39361368 0.3136846800000001 0.613060024 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7acb41d-040d-4408-a1fb-789432e47f13", "mp_id": "mp-722910", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 31, and the inserted atom must be 0.51 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B12H10N2O4\n_chemical_formula_sum \"K4 B12 H10 N2 O4\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B12H10N2O4Rn\n_chemical_formula_sum \"K4 B12 H10 N2 O4 Rn1\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n Rn Rn1 1.0 0.06948491000000001 0.08017085999999998 0.0275 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5f2aef4-247a-4243-a9ce-c501229e4144", "mp_id": "mp-2452", "action_prompt": "Insert a Ca atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.09 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4O10\n_chemical_formula_sum \"P4 O10\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4O10Ca\n_chemical_formula_sum \"P4 O10 Ca1\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n Ca Ca1 1.0 0.5657228122399999 0.18575228487999998 0.7774662219999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0ce7511-5e0c-4670-bdd1-56780e7cf560", "mp_id": "mp-2747986", "action_prompt": "Insert a Au atom in the line between atoms at indices 10 and 15, and the inserted atom must be 3.33 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2U4O12\n_chemical_formula_sum \"Cs2 U4 O12\"\n_cell_length_a 7.91228418\n_cell_length_b 7.91201927\n_cell_length_c 7.86210432\n_cell_angle_alpha 60.17598872\n_cell_angle_beta 60.17802232\n_cell_angle_gamma 60.41923994999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25049705000000005 0.25047579999999997 0.2497121 1.0000\n Cs Cs2 1.0 0.9994947399999997 0.9996199099999997 0.00027425 1.0000\n U U1 1.0 0.6250065099999997 0.6250016899999998 0.12498848999999997 1.0000\n U U2 1.0 0.6249644799999997 0.12496691 0.62503012 1.0000\n U U3 1.0 0.12496565000000014 0.6249604599999998 0.62502757 1.0000\n U U4 1.0 0.6250142400000003 0.6250042099999998 0.62499087 1.0000\n O O1 1.0 0.5574998199999996 0.9465786399999995 0.93472237 1.0000\n O O2 1.0 0.3034737700000001 0.69243397 0.68880734 1.0000\n O O3 1.0 0.9465803100000002 0.5574922199999998 0.9347924 1.0000\n O O4 1.0 0.9371710899999999 0.93722128 0.56279548 1.0000\n O O5 1.0 0.5568130099999998 0.5568345899999998 0.94332251 1.0000\n O O6 1.0 0.5574773199999998 0.94660162 0.56117519 1.0000\n O O7 1.0 0.94659212 0.5574465199999998 0.56113084 1.0000\n O O8 1.0 0.3034769900000001 0.69240343 0.31531677999999996 1.0000\n O O9 1.0 0.6924256600000002 0.30344715999999977 0.68874851 1.0000\n O O10 1.0 0.6932977499999995 0.6932633199999999 0.30657956 1.0000\n O O11 1.0 0.31284451000000024 0.3127846899999998 0.68719634 1.0000\n O O12 1.0 0.69240499 0.30346357 0.31538929 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2U4O12Au\n_chemical_formula_sum \"Cs2 U4 O12 Au1\"\n_cell_length_a 7.91228418\n_cell_length_b 7.91201927\n_cell_length_c 7.86210432\n_cell_angle_alpha 60.17598872\n_cell_angle_beta 60.17802232\n_cell_angle_gamma 60.41923994999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25049705000000005 0.25047579999999997 0.2497121 1.0000\n Cs Cs2 1.0 0.9994947399999997 0.9996199099999997 0.00027425 1.0000\n U U1 1.0 0.6250065099999997 0.6250016899999998 0.12498848999999997 1.0000\n U U2 1.0 0.6249644799999997 0.12496691 0.62503012 1.0000\n U U3 1.0 0.12496565000000014 0.6249604599999998 0.62502757 1.0000\n U U4 1.0 0.6250142400000003 0.6250042099999998 0.62499087 1.0000\n O O1 1.0 0.5574998199999996 0.9465786399999995 0.93472237 1.0000\n O O2 1.0 0.3034737700000001 0.69243397 0.68880734 1.0000\n O O3 1.0 0.9465803100000002 0.5574922199999998 0.9347924 1.0000\n O O4 1.0 0.9371710899999999 0.93722128 0.56279548 1.0000\n O O5 1.0 0.5568130099999998 0.5568345899999998 0.94332251 1.0000\n O O6 1.0 0.5574773199999998 0.94660162 0.56117519 1.0000\n O O7 1.0 0.94659212 0.5574465199999998 0.56113084 1.0000\n O O8 1.0 0.3034769900000001 0.69240343 0.31531677999999996 1.0000\n O O9 1.0 0.6924256600000002 0.30344715999999977 0.68874851 1.0000\n O O10 1.0 0.6932977499999995 0.6932633199999999 0.30657956 1.0000\n O O11 1.0 0.31284451000000024 0.3127846899999998 0.68719634 1.0000\n O O12 1.0 0.69240499 0.30346357 0.31538929 1.0000\n Au Au1 1.0 0.6646359545999999 0.6646132866999998 0.4402955795 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ebe79913-719f-4bb5-99cf-090d9b56c8e2", "mp_id": "mp-22663", "action_prompt": "Insert a O atom in the line between atoms at indices 13 and 9, and the inserted atom must be 2.50 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Li2Fe2F12\n_chemical_formula_sum \"Rb4 Li2 Fe2 F12\"\n_cell_length_a 10.3533976\n_cell_length_b 10.3533976\n_cell_length_c 10.3533979\n_cell_angle_alpha 33.65900677\n_cell_angle_beta 33.65900677000001\n_cell_angle_gamma 33.65901299999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.8723780000000005 0.872378 0.872378 1.0000\n Rb Rb2 1.0 0.12762199999999996 0.12762200000000004 0.127622 1.0000\n Rb Rb3 1.0 0.2829699999999999 0.28297000000000005 0.28297 1.0000\n Rb Rb4 1.0 0.7170300000000002 0.7170299999999998 0.71703 1.0000\n Li Li1 1.0 0.4038630000000001 0.40386299999999997 0.403863 1.0000\n Li Li2 1.0 0.5961369999999999 0.5961369999999999 0.596137 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.8044830000000001 0.804483 0.276179 1.0000\n F F2 1.0 0.2761789999999999 0.804483 0.804483 1.0000\n F F3 1.0 0.8044830000000001 0.276179 0.804483 1.0000\n F F4 1.0 0.19551699999999989 0.723821 0.195517 1.0000\n F F5 1.0 0.19551699999999989 0.19551700000000002 0.723821 1.0000\n F F6 1.0 0.723821 0.19551700000000005 0.195517 1.0000\n F F7 1.0 0.16139599999999987 0.6077410000000001 0.607741 1.0000\n F F8 1.0 0.6077409999999999 0.607741 0.161396 1.0000\n F F9 1.0 0.607741 0.16139600000000004 0.607741 1.0000\n F F10 1.0 0.39225900000000014 0.838604 0.392259 1.0000\n F F11 1.0 0.838604 0.392259 0.392259 1.0000\n F F12 1.0 0.39225899999999997 0.3922590000000001 0.838604 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Li2Fe2F12O\n_chemical_formula_sum \"Rb4 Li2 Fe2 F12 O1\"\n_cell_length_a 10.3533976\n_cell_length_b 10.3533976\n_cell_length_c 10.3533979\n_cell_angle_alpha 33.65900677\n_cell_angle_beta 33.65900677000001\n_cell_angle_gamma 33.65901299999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.8723780000000005 0.872378 0.872378 1.0000\n Rb Rb2 1.0 0.12762199999999996 0.12762200000000004 0.127622 1.0000\n Rb Rb3 1.0 0.2829699999999999 0.28297000000000005 0.28297 1.0000\n Rb Rb4 1.0 0.7170300000000002 0.7170299999999998 0.71703 1.0000\n Li Li1 1.0 0.4038630000000001 0.40386299999999997 0.403863 1.0000\n Li Li2 1.0 0.5961369999999999 0.5961369999999999 0.596137 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.8044830000000001 0.804483 0.276179 1.0000\n F F2 1.0 0.2761789999999999 0.804483 0.804483 1.0000\n F F3 1.0 0.8044830000000001 0.276179 0.804483 1.0000\n F F4 1.0 0.19551699999999989 0.723821 0.195517 1.0000\n F F5 1.0 0.19551699999999989 0.19551700000000002 0.723821 1.0000\n F F6 1.0 0.723821 0.19551700000000005 0.195517 1.0000\n F F7 1.0 0.16139599999999987 0.6077410000000001 0.607741 1.0000\n F F8 1.0 0.6077409999999999 0.607741 0.161396 1.0000\n F F9 1.0 0.607741 0.16139600000000004 0.607741 1.0000\n F F10 1.0 0.39225900000000014 0.838604 0.392259 1.0000\n F F11 1.0 0.838604 0.392259 0.392259 1.0000\n F F12 1.0 0.39225899999999997 0.3922590000000001 0.838604 1.0000\n O O1 1.0 0.5899760420000001 0.3775978340000001 0.37759783399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf25df21-2a93-4500-8eb1-e1be37db6148", "mp_id": "mp-10935", "action_prompt": "Insert a Og atom in the line between atoms at indices 14 and 0, and the inserted atom must be 2.20 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Er2P2O8F2\n_chemical_formula_sum \"Na2 Er2 P2 O8 F2\"\n_cell_length_a 5.66893758\n_cell_length_b 5.66893758\n_cell_length_c 6.50182419\n_cell_angle_alpha 77.28592238000002\n_cell_angle_beta 77.28592238000002\n_cell_angle_gamma 75.5885696\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.29279799999999995 0.707202 0.49999999999999994 1.0000\n Na Na2 1.0 0.707202 0.29279800000000006 0.49999999999999994 1.0000\n Er Er1 1.0 0.282946 0.282946 0.11613500000000002 1.0000\n Er Er2 1.0 0.717054 0.717054 0.883865 1.0000\n P P1 1.0 0.845747 0.845747 0.276139 1.0000\n P P2 1.0 0.154253 0.154253 0.723861 1.0000\n O O1 1.0 0.627277 0.980202 0.154613 1.0000\n O O2 1.0 0.019797999999999965 0.3727230000000001 0.845387 1.0000\n O O3 1.0 0.01902599999999999 0.019026000000000008 0.269694 1.0000\n O O4 1.0 0.9809739999999993 0.980974 0.730306 1.0000\n O O5 1.0 0.7431329999999999 0.7431330000000002 0.510209 1.0000\n O O6 1.0 0.25686699999999996 0.25686699999999996 0.4897910000000001 1.0000\n O O7 1.0 0.3727229999999999 0.019797999999999986 0.845387 1.0000\n O O8 1.0 0.9802019999999999 0.627277 0.154613 1.0000\n F F1 1.0 0.517753 0.517753 0.187381 1.0000\n F F2 1.0 0.4822469999999997 0.482247 0.812619 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Er2P2O8F2Og\n_chemical_formula_sum \"Na2 Er2 P2 O8 F2 Og1\"\n_cell_length_a 5.66893758\n_cell_length_b 5.66893758\n_cell_length_c 6.50182419\n_cell_angle_alpha 77.28592238000002\n_cell_angle_beta 77.28592238000002\n_cell_angle_gamma 75.5885696\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.29279799999999995 0.707202 0.49999999999999994 1.0000\n Na Na2 1.0 0.707202 0.29279800000000006 0.49999999999999994 1.0000\n Er Er1 1.0 0.282946 0.282946 0.11613500000000002 1.0000\n Er Er2 1.0 0.717054 0.717054 0.883865 1.0000\n P P1 1.0 0.845747 0.845747 0.276139 1.0000\n P P2 1.0 0.154253 0.154253 0.723861 1.0000\n O O1 1.0 0.627277 0.980202 0.154613 1.0000\n O O2 1.0 0.019797999999999965 0.3727230000000001 0.845387 1.0000\n O O3 1.0 0.01902599999999999 0.019026000000000008 0.269694 1.0000\n O O4 1.0 0.9809739999999993 0.980974 0.730306 1.0000\n O O5 1.0 0.7431329999999999 0.7431330000000002 0.510209 1.0000\n O O6 1.0 0.25686699999999996 0.25686699999999996 0.4897910000000001 1.0000\n O O7 1.0 0.3727229999999999 0.019797999999999986 0.845387 1.0000\n O O8 1.0 0.9802019999999999 0.627277 0.154613 1.0000\n F F1 1.0 0.517753 0.517753 0.187381 1.0000\n F F2 1.0 0.4822469999999997 0.482247 0.812619 1.0000\n Og Og1 1.0 0.3161933199999999 0.6874993039999999 0.467487624 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "264ee4a3-0c90-44af-94e8-a1091e127cac", "mp_id": "mp-779533", "action_prompt": "Insert a O atom in the line between atoms at indices 17 and 23, and the inserted atom must be 5.02 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12Br8O8\n_chemical_formula_sum \"Ba12 Br8 O8\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12Br8O9\n_chemical_formula_sum \"Ba12 Br8 O9\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n O O9 1.0 0.44777492000000013 0.38913179000000003 0.4849805699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa8d6d87-dbd8-4c6f-bcb5-3f2695ceb33e", "mp_id": "mp-601716", "action_prompt": "Insert a Hf atom in the line between atoms at indices 8 and 23, and the inserted atom must be 3.52 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Bi4Sb4S16\n_chemical_formula_sum \"Fe4 Bi4 Sb4 S16\"\n_cell_length_a 3.652695\n_cell_length_b 11.587656\n_cell_length_c 13.842758\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.25 0.8300220000000001 0.83598 1.0000\n Fe Fe2 1.0 0.7500000000000003 0.169978 0.16402 1.0000\n Fe Fe3 1.0 0.25 0.330022 0.66402 1.0000\n Fe Fe4 1.0 0.7500000000000003 0.6699780000000001 0.33598 1.0000\n Bi Bi1 1.0 0.7500000000000003 0.03496 0.61099 1.0000\n Bi Bi2 1.0 0.25 0.4650400000000001 0.11099 1.0000\n Bi Bi3 1.0 0.25 0.9650400000000002 0.38901 1.0000\n Bi Bi4 1.0 0.7500000000000003 0.53496 0.88901 1.0000\n Sb Sb1 1.0 0.25 0.147512 0.930443 1.0000\n Sb Sb2 1.0 0.7500000000000003 0.8524880000000002 0.069557 1.0000\n Sb Sb3 1.0 0.25 0.647512 0.569557 1.0000\n Sb Sb4 1.0 0.7500000000000003 0.352488 0.430443 1.0000\n S S1 1.0 0.7500000000000003 0.43755400000000005 0.603419 1.0000\n S S2 1.0 0.25 0.562446 0.396581 1.0000\n S S3 1.0 0.25 0.737106 0.980389 1.0000\n S S4 1.0 0.25 0.062446000000000015 0.103419 1.0000\n S S5 1.0 0.7500000000000003 0.22085800000000003 0.7197060000000001 1.0000\n S S6 1.0 0.7500000000000003 0.101296 0.31171 1.0000\n S S7 1.0 0.7500000000000003 0.262894 0.019611 1.0000\n S S8 1.0 0.7500000000000003 0.601296 0.18829 1.0000\n S S9 1.0 0.25 0.23710600000000004 0.519611 1.0000\n S S10 1.0 0.7500000000000003 0.762894 0.480389 1.0000\n S S11 1.0 0.25 0.779142 0.280294 1.0000\n S S12 1.0 0.25 0.8987040000000002 0.68829 1.0000\n S S13 1.0 0.7500000000000003 0.720858 0.7802939999999999 1.0000\n S S14 1.0 0.7500000000000003 0.937554 0.896581 1.0000\n S S15 1.0 0.25 0.39870400000000006 0.81171 1.0000\n S S16 1.0 0.25 0.279142 0.219706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Bi4Sb4S16Hf\n_chemical_formula_sum \"Fe4 Bi4 Sb4 S16 Hf1\"\n_cell_length_a 3.652695\n_cell_length_b 11.587656\n_cell_length_c 13.842758\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.25 0.8300220000000001 0.83598 1.0000\n Fe Fe2 1.0 0.7500000000000003 0.169978 0.16402 1.0000\n Fe Fe3 1.0 0.25 0.330022 0.66402 1.0000\n Fe Fe4 1.0 0.7500000000000003 0.6699780000000001 0.33598 1.0000\n Bi Bi1 1.0 0.7500000000000003 0.03496 0.61099 1.0000\n Bi Bi2 1.0 0.25 0.4650400000000001 0.11099 1.0000\n Bi Bi3 1.0 0.25 0.9650400000000002 0.38901 1.0000\n Bi Bi4 1.0 0.7500000000000003 0.53496 0.88901 1.0000\n Sb Sb1 1.0 0.25 0.147512 0.930443 1.0000\n Sb Sb2 1.0 0.7500000000000003 0.8524880000000002 0.069557 1.0000\n Sb Sb3 1.0 0.25 0.647512 0.569557 1.0000\n Sb Sb4 1.0 0.7500000000000003 0.352488 0.430443 1.0000\n S S1 1.0 0.7500000000000003 0.43755400000000005 0.603419 1.0000\n S S2 1.0 0.25 0.562446 0.396581 1.0000\n S S3 1.0 0.25 0.737106 0.980389 1.0000\n S S4 1.0 0.25 0.062446000000000015 0.103419 1.0000\n S S5 1.0 0.7500000000000003 0.22085800000000003 0.7197060000000001 1.0000\n S S6 1.0 0.7500000000000003 0.101296 0.31171 1.0000\n S S7 1.0 0.7500000000000003 0.262894 0.019611 1.0000\n S S8 1.0 0.7500000000000003 0.601296 0.18829 1.0000\n S S9 1.0 0.25 0.23710600000000004 0.519611 1.0000\n S S10 1.0 0.7500000000000003 0.762894 0.480389 1.0000\n S S11 1.0 0.25 0.779142 0.280294 1.0000\n S S12 1.0 0.25 0.8987040000000002 0.68829 1.0000\n S S13 1.0 0.7500000000000003 0.720858 0.7802939999999999 1.0000\n S S14 1.0 0.7500000000000003 0.937554 0.896581 1.0000\n S S15 1.0 0.25 0.39870400000000006 0.81171 1.0000\n S S16 1.0 0.25 0.279142 0.219706 1.0000\n Hf Hf1 1.0 0.25 0.4307113840000001 0.839151319 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df515e25-741a-4294-a18f-1372e016bc36", "mp_id": "mp-19808", "action_prompt": "Insert a Kr atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.96 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Zn4Ge4\n_chemical_formula_sum \"Eu2 Zn4 Ge4\"\n_cell_length_a 4.31729603\n_cell_length_b 4.31729603\n_cell_length_c 10.51005343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.24967013999999998 1.0000\n Eu Eu2 1.0 0.25 0.25 0.75032986 1.0000\n Zn Zn1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.25 0.25 0.13296277 1.0000\n Zn Zn4 1.0 0.75 0.75 0.86703723 1.0000\n Ge Ge1 1.0 0.75 0.25 0.0 1.0000\n Ge Ge2 1.0 0.25 0.75 0.0 1.0000\n Ge Ge3 1.0 0.25 0.25 0.36520899 1.0000\n Ge Ge4 1.0 0.75 0.75 0.63479101 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Zn4Ge4Kr\n_chemical_formula_sum \"Eu2 Zn4 Ge4 Kr1\"\n_cell_length_a 4.31729603\n_cell_length_b 4.31729603\n_cell_length_c 10.51005343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.24967013999999998 1.0000\n Eu Eu2 1.0 0.25 0.25 0.75032986 1.0000\n Zn Zn1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.25 0.25 0.13296277 1.0000\n Zn Zn4 1.0 0.75 0.75 0.86703723 1.0000\n Ge Ge1 1.0 0.75 0.25 0.0 1.0000\n Ge Ge2 1.0 0.25 0.75 0.0 1.0000\n Ge Ge3 1.0 0.25 0.25 0.36520899 1.0000\n Ge Ge4 1.0 0.75 0.75 0.63479101 1.0000\n Kr Kr1 1.0 0.75 0.3145 0.46770744805999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a089cbc-a3db-4a07-9216-0b72e9592ffb", "mp_id": "mp-780186", "action_prompt": "Insert a At atom in the line between atoms at indices 19 and 14, and the inserted atom must be 3.03 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn10O20\n_chemical_formula_sum \"Li9 Mn10 O20\"\n_cell_length_a 5.130761\n_cell_length_b 7.95721245\n_cell_length_c 10.58464303\n_cell_angle_alpha 105.63652019\n_cell_angle_beta 101.21512979\n_cell_angle_gamma 105.78322504\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7813950000000001 0.559522 0.751087 1.0000\n Li Li2 1.0 0.7872940000000002 0.582656 0.257523 1.0000\n Li Li3 1.0 0.623404 0.2317869999999999 0.260093 1.0000\n Li Li4 1.0 0.9994480000000001 0.492183 0.988692 1.0000\n Li Li5 1.0 0.994721 0.497196 0.504325 1.0000\n Li Li6 1.0 0.372097 0.7678769999999997 0.740525 1.0000\n Li Li7 1.0 0.21658100000000005 0.397223 0.746534 1.0000\n Li Li8 1.0 0.213252 0.420627 0.249841 1.0000\n Li Li9 1.0 0.39181 0.7765399999999997 0.244158 1.0000\n Mn Mn1 1.0 0.99097 0.0019480000000000066 0.74842 1.0000\n Mn Mn2 1.0 0.006072000000000005 0.006908999999999999 0.25001 1.0000\n Mn Mn3 1.0 0.413331 0.310702 0.499665 1.0000\n Mn Mn4 1.0 0.42028200000000004 0.31283199999999994 0.99912 1.0000\n Mn Mn5 1.0 0.8060749999999999 0.11256599999999989 0.9978269999999999 1.0000\n Mn Mn6 1.0 0.19759399999999983 0.8929709999999998 0.50075 1.0000\n Mn Mn7 1.0 0.793512 0.10586099999999993 0.49919899999999995 1.0000\n Mn Mn8 1.0 0.20434800000000003 0.898766 0.002976 1.0000\n Mn Mn9 1.0 0.586909 0.6913659999999997 0.002579 1.0000\n Mn Mn10 1.0 0.5828970000000001 0.6855179999999996 0.501753 1.0000\n O O1 1.0 0.146806 0.1194939999999999 0.62235 1.0000\n O O2 1.0 0.172495 0.128195 0.125218 1.0000\n O O3 1.0 0.605015 0.47567099999999984 0.888733 1.0000\n O O4 1.0 0.398683 0.04752300000000003 0.903926 1.0000\n O O5 1.0 0.605532 0.46860299999999994 0.381138 1.0000\n O O6 1.0 0.42058200000000007 0.06952599999999999 0.383587 1.0000\n O O7 1.0 0.9741989999999999 0.763344 0.626038 1.0000\n O O8 1.0 0.7853700000000002 0.3376319999999998 0.60656 1.0000\n O O9 1.0 0.002468999999999994 0.778673 0.114055 1.0000\n O O10 1.0 0.784612 0.334566 0.11476300000000002 1.0000\n O O11 1.0 0.21713500000000002 0.674901 0.887595 1.0000\n O O12 1.0 0.04016199999999993 0.24337499999999995 0.8805179999999999 1.0000\n O O13 1.0 0.222528 0.670813 0.380804 1.0000\n O O14 1.0 0.023393000000000004 0.240331 0.372537 1.0000\n O O15 1.0 0.56764 0.9211949999999993 0.612517 1.0000\n O O16 1.0 0.393553 0.529957 0.618773 1.0000\n O O17 1.0 0.5767930000000001 0.932323 0.11813200000000001 1.0000\n O O18 1.0 0.40590799999999977 0.5385959999999996 0.118508 1.0000\n O O19 1.0 0.836982 0.8841189999999997 0.880001 1.0000\n O O20 1.0 0.8388040000000001 0.8783769999999996 0.371508 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn10O20At\n_chemical_formula_sum \"Li9 Mn10 O20 At1\"\n_cell_length_a 5.130761\n_cell_length_b 7.95721245\n_cell_length_c 10.58464303\n_cell_angle_alpha 105.63652019\n_cell_angle_beta 101.21512979\n_cell_angle_gamma 105.78322504\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7813950000000001 0.559522 0.751087 1.0000\n Li Li2 1.0 0.7872940000000002 0.582656 0.257523 1.0000\n Li Li3 1.0 0.623404 0.2317869999999999 0.260093 1.0000\n Li Li4 1.0 0.9994480000000001 0.492183 0.988692 1.0000\n Li Li5 1.0 0.994721 0.497196 0.504325 1.0000\n Li Li6 1.0 0.372097 0.7678769999999997 0.740525 1.0000\n Li Li7 1.0 0.21658100000000005 0.397223 0.746534 1.0000\n Li Li8 1.0 0.213252 0.420627 0.249841 1.0000\n Li Li9 1.0 0.39181 0.7765399999999997 0.244158 1.0000\n Mn Mn1 1.0 0.99097 0.0019480000000000066 0.74842 1.0000\n Mn Mn2 1.0 0.006072000000000005 0.006908999999999999 0.25001 1.0000\n Mn Mn3 1.0 0.413331 0.310702 0.499665 1.0000\n Mn Mn4 1.0 0.42028200000000004 0.31283199999999994 0.99912 1.0000\n Mn Mn5 1.0 0.8060749999999999 0.11256599999999989 0.9978269999999999 1.0000\n Mn Mn6 1.0 0.19759399999999983 0.8929709999999998 0.50075 1.0000\n Mn Mn7 1.0 0.793512 0.10586099999999993 0.49919899999999995 1.0000\n Mn Mn8 1.0 0.20434800000000003 0.898766 0.002976 1.0000\n Mn Mn9 1.0 0.586909 0.6913659999999997 0.002579 1.0000\n Mn Mn10 1.0 0.5828970000000001 0.6855179999999996 0.501753 1.0000\n O O1 1.0 0.146806 0.1194939999999999 0.62235 1.0000\n O O2 1.0 0.172495 0.128195 0.125218 1.0000\n O O3 1.0 0.605015 0.47567099999999984 0.888733 1.0000\n O O4 1.0 0.398683 0.04752300000000003 0.903926 1.0000\n O O5 1.0 0.605532 0.46860299999999994 0.381138 1.0000\n O O6 1.0 0.42058200000000007 0.06952599999999999 0.383587 1.0000\n O O7 1.0 0.9741989999999999 0.763344 0.626038 1.0000\n O O8 1.0 0.7853700000000002 0.3376319999999998 0.60656 1.0000\n O O9 1.0 0.002468999999999994 0.778673 0.114055 1.0000\n O O10 1.0 0.784612 0.334566 0.11476300000000002 1.0000\n O O11 1.0 0.21713500000000002 0.674901 0.887595 1.0000\n O O12 1.0 0.04016199999999993 0.24337499999999995 0.8805179999999999 1.0000\n O O13 1.0 0.222528 0.670813 0.380804 1.0000\n O O14 1.0 0.023393000000000004 0.240331 0.372537 1.0000\n O O15 1.0 0.56764 0.9211949999999993 0.612517 1.0000\n O O16 1.0 0.393553 0.529957 0.618773 1.0000\n O O17 1.0 0.5767930000000001 0.932323 0.11813200000000001 1.0000\n O O18 1.0 0.40590799999999977 0.5385959999999996 0.118508 1.0000\n O O19 1.0 0.836982 0.8841189999999997 0.880001 1.0000\n O O20 1.0 0.8388040000000001 0.8783769999999996 0.371508 1.0000\n At At1 1.0 0.17027005599999992 0.47684037399999996 0.5661708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04833149-3fa5-4e1f-a5e8-101593126afb", "mp_id": "mp-765943", "action_prompt": "Insert a Cd atom in the line between atoms at indices 0 and 11, and the inserted atom must be 1.16 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V8O16F8\n_chemical_formula_sum \"Li12 V8 O16 F8\"\n_cell_length_a 5.28340534\n_cell_length_b 14.97931066\n_cell_length_c 5.89211982\n_cell_angle_alpha 100.62400067999998\n_cell_angle_beta 91.38468044\n_cell_angle_gamma 87.02975482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.320129 0.309395 0.18208499999999997 1.0000\n Li Li2 1.0 0.819966 0.809581 0.182431 1.0000\n Li Li3 1.0 0.18004699999999996 0.190461 0.817465 1.0000\n Li Li4 1.0 0.679828 0.690588 0.8178069999999998 1.0000\n Li Li5 1.0 0.700845 0.176908 0.095213 1.0000\n Li Li6 1.0 0.20073999999999997 0.67699 0.09524599999999997 1.0000\n Li Li7 1.0 0.799095 0.323042 0.9047309999999998 1.0000\n Li Li8 1.0 0.298953 0.823133 0.904775 1.0000\n Li Li9 1.0 0.8582499999999998 0.314838 0.410928 1.0000\n Li Li10 1.0 0.35849 0.815068 0.411012 1.0000\n Li Li11 1.0 0.641722 0.18489000000000003 0.588913 1.0000\n Li Li12 1.0 0.14199999999999993 0.685105 0.5889829999999999 1.0000\n V V1 1.0 0.499774 0.500001 0.9998869999999996 1.0000\n V V2 1.0 0.00017399999999999995 4.599999999999999e-05 0.00029599999999999993 1.0000\n V V3 1.0 0.00028100000000000027 4.99999999999804e-06 0.500233 1.0000\n V V4 1.0 0.4997159999999999 0.499976 0.49992 1.0000\n V V5 1.0 0.491712 0.005847000000000006 0.251428 1.0000\n V V6 1.0 0.9908869999999992 0.50596 0.251101 1.0000\n V V7 1.0 0.008628999999999989 0.494042 0.7486179999999998 1.0000\n V V8 1.0 0.508703 0.99421 0.748964 1.0000\n O O1 1.0 0.341905 0.069996 0.034554 1.0000\n O O2 1.0 0.8416449999999998 0.56992 0.034452 1.0000\n O O3 1.0 0.15811799999999995 0.430073 0.96532 1.0000\n O O4 1.0 0.6583139999999998 0.930045 0.965545 1.0000\n O O5 1.0 0.681671 0.430146 0.21804 1.0000\n O O6 1.0 0.182512 0.930301 0.218891 1.0000\n O O7 1.0 0.8184169999999998 0.06975099999999998 0.7817569999999999 1.0000\n O O8 1.0 0.31723700000000005 0.569771 0.7812929999999998 1.0000\n O O9 1.0 0.8136809999999999 0.06982199999999998 0.2798689999999999 1.0000\n O O10 1.0 0.31359600000000004 0.569921 0.27907599999999994 1.0000\n O O11 1.0 0.6862709999999997 0.430103 0.7206169999999997 1.0000\n O O12 1.0 0.186531 0.93014 0.720672 1.0000\n O O13 1.0 0.15901 0.429398 0.45091099999999995 1.0000\n O O14 1.0 0.6588009999999999 0.929161 0.451115 1.0000\n O O15 1.0 0.34162 0.070793 0.548991 1.0000\n O O16 1.0 0.840732 0.57058 0.5488459999999998 1.0000\n F F1 1.0 0.999609 0.254802 0.10924099999999999 1.0000\n F F2 1.0 0.499839 0.754686 0.10913599999999998 1.0000\n F F3 1.0 0.500191 0.245327 0.8908329999999999 1.0000\n F F4 1.0 0.00039399999999999207 0.744984 0.8906279999999996 1.0000\n F F5 1.0 0.548045 0.251232 0.35693399999999986 1.0000\n F F6 1.0 0.047938999999999996 0.751288 0.35662599999999994 1.0000\n F F7 1.0 0.951999 0.24878200000000003 0.643362 1.0000\n F F8 1.0 0.451982 0.748895 0.643253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V8O16F8Cd\n_chemical_formula_sum \"Li12 V8 O16 F8 Cd1\"\n_cell_length_a 5.28340534\n_cell_length_b 14.97931066\n_cell_length_c 5.89211982\n_cell_angle_alpha 100.62400067999998\n_cell_angle_beta 91.38468044\n_cell_angle_gamma 87.02975482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.320129 0.309395 0.18208499999999997 1.0000\n Li Li2 1.0 0.819966 0.809581 0.182431 1.0000\n Li Li3 1.0 0.18004699999999996 0.190461 0.817465 1.0000\n Li Li4 1.0 0.679828 0.690588 0.8178069999999998 1.0000\n Li Li5 1.0 0.700845 0.176908 0.095213 1.0000\n Li Li6 1.0 0.20073999999999997 0.67699 0.09524599999999997 1.0000\n Li Li7 1.0 0.799095 0.323042 0.9047309999999998 1.0000\n Li Li8 1.0 0.298953 0.823133 0.904775 1.0000\n Li Li9 1.0 0.8582499999999998 0.314838 0.410928 1.0000\n Li Li10 1.0 0.35849 0.815068 0.411012 1.0000\n Li Li11 1.0 0.641722 0.18489000000000003 0.588913 1.0000\n Li Li12 1.0 0.14199999999999993 0.685105 0.5889829999999999 1.0000\n V V1 1.0 0.499774 0.500001 0.9998869999999996 1.0000\n V V2 1.0 0.00017399999999999995 4.599999999999999e-05 0.00029599999999999993 1.0000\n V V3 1.0 0.00028100000000000027 4.99999999999804e-06 0.500233 1.0000\n V V4 1.0 0.4997159999999999 0.499976 0.49992 1.0000\n V V5 1.0 0.491712 0.005847000000000006 0.251428 1.0000\n V V6 1.0 0.9908869999999992 0.50596 0.251101 1.0000\n V V7 1.0 0.008628999999999989 0.494042 0.7486179999999998 1.0000\n V V8 1.0 0.508703 0.99421 0.748964 1.0000\n O O1 1.0 0.341905 0.069996 0.034554 1.0000\n O O2 1.0 0.8416449999999998 0.56992 0.034452 1.0000\n O O3 1.0 0.15811799999999995 0.430073 0.96532 1.0000\n O O4 1.0 0.6583139999999998 0.930045 0.965545 1.0000\n O O5 1.0 0.681671 0.430146 0.21804 1.0000\n O O6 1.0 0.182512 0.930301 0.218891 1.0000\n O O7 1.0 0.8184169999999998 0.06975099999999998 0.7817569999999999 1.0000\n O O8 1.0 0.31723700000000005 0.569771 0.7812929999999998 1.0000\n O O9 1.0 0.8136809999999999 0.06982199999999998 0.2798689999999999 1.0000\n O O10 1.0 0.31359600000000004 0.569921 0.27907599999999994 1.0000\n O O11 1.0 0.6862709999999997 0.430103 0.7206169999999997 1.0000\n O O12 1.0 0.186531 0.93014 0.720672 1.0000\n O O13 1.0 0.15901 0.429398 0.45091099999999995 1.0000\n O O14 1.0 0.6588009999999999 0.929161 0.451115 1.0000\n O O15 1.0 0.34162 0.070793 0.548991 1.0000\n O O16 1.0 0.840732 0.57058 0.5488459999999998 1.0000\n F F1 1.0 0.999609 0.254802 0.10924099999999999 1.0000\n F F2 1.0 0.499839 0.754686 0.10913599999999998 1.0000\n F F3 1.0 0.500191 0.245327 0.8908329999999999 1.0000\n F F4 1.0 0.00039399999999999207 0.744984 0.8906279999999996 1.0000\n F F5 1.0 0.548045 0.251232 0.35693399999999986 1.0000\n F F6 1.0 0.047938999999999996 0.751288 0.35662599999999994 1.0000\n F F7 1.0 0.951999 0.24878200000000003 0.643362 1.0000\n F F8 1.0 0.451982 0.748895 0.643253 1.0000\n Cd Cd1 1.0 0.283968813 0.38566413 0.26468529399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58a7e0a8-93af-4b25-b3cf-c6bb32203e63", "mp_id": "mp-20268", "action_prompt": "Insert a V atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.86 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4\n_chemical_formula_sum \"Ti4 Ge4 Pd4\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4V\n_chemical_formula_sum \"Ti4 Ge4 Pd4 V1\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n V V1 1.0 0.24999999431999995 0.52939371608 0.07941092880000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae17f381-0585-4ffd-a5ea-4c052eca4b9f", "mp_id": "mp-17753", "action_prompt": "Insert a O atom in the line between atoms at indices 12 and 6, and the inserted atom must be 2.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd6Ru2O14\n_chemical_formula_sum \"Nd6 Ru2 O14\"\n_cell_length_a 6.60662235\n_cell_length_b 6.606622350000001\n_cell_length_c 7.52891995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.20727569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.4673198800000001 0.9080447900000003 0.75 1.0000\n Nd Nd2 1.0 0.53268012 0.09195521 0.25 1.0000\n Nd Nd3 1.0 0.90804479 0.46731988000000013 0.75 1.0000\n Nd Nd4 1.0 0.09195521 0.53268012 0.25 1.0000\n Nd Nd5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd6 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.58297351 0.5829735100000001 0.75 1.0000\n O O2 1.0 0.4170264899999999 0.41702649 0.25 1.0000\n O O3 1.0 0.8389797899999998 0.10122959000000001 0.75 1.0000\n O O4 1.0 0.16102020999999989 0.89877041 0.25 1.0000\n O O5 1.0 0.10122959000000005 0.8389797900000002 0.75 1.0000\n O O6 1.0 0.8987704099999997 0.16102021 0.25 1.0000\n O O7 1.0 0.44099765999999996 0.19072045000000004 0.95844714 1.0000\n O O8 1.0 0.5590023399999999 0.8092795500000001 0.45844714 1.0000\n O O9 1.0 0.19072044999999993 0.44099766000000007 0.95844714 1.0000\n O O10 1.0 0.80927955 0.55900234 0.45844714 1.0000\n O O11 1.0 0.44099765999999996 0.19072045000000004 0.54155286 1.0000\n O O12 1.0 0.5590023399999999 0.8092795500000001 0.04155286 1.0000\n O O13 1.0 0.80927955 0.55900234 0.04155286 1.0000\n O O14 1.0 0.19072044999999993 0.44099766000000007 0.54155286 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd6Ru2O15\n_chemical_formula_sum \"Nd6 Ru2 O15\"\n_cell_length_a 6.60662235\n_cell_length_b 6.606622350000001\n_cell_length_c 7.52891995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.20727569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.4673198800000001 0.9080447900000003 0.75 1.0000\n Nd Nd2 1.0 0.53268012 0.09195521 0.25 1.0000\n Nd Nd3 1.0 0.90804479 0.46731988000000013 0.75 1.0000\n Nd Nd4 1.0 0.09195521 0.53268012 0.25 1.0000\n Nd Nd5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd6 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.58297351 0.5829735100000001 0.75 1.0000\n O O2 1.0 0.4170264899999999 0.41702649 0.25 1.0000\n O O3 1.0 0.8389797899999998 0.10122959000000001 0.75 1.0000\n O O4 1.0 0.16102020999999989 0.89877041 0.25 1.0000\n O O5 1.0 0.10122959000000005 0.8389797900000002 0.75 1.0000\n O O6 1.0 0.8987704099999997 0.16102021 0.25 1.0000\n O O7 1.0 0.44099765999999996 0.19072045000000004 0.95844714 1.0000\n O O8 1.0 0.5590023399999999 0.8092795500000001 0.45844714 1.0000\n O O9 1.0 0.19072044999999993 0.44099766000000007 0.95844714 1.0000\n O O10 1.0 0.80927955 0.55900234 0.45844714 1.0000\n O O11 1.0 0.44099765999999996 0.19072045000000004 0.54155286 1.0000\n O O12 1.0 0.5590023399999999 0.8092795500000001 0.04155286 1.0000\n O O13 1.0 0.80927955 0.55900234 0.04155286 1.0000\n O O14 1.0 0.19072044999999993 0.44099766000000007 0.54155286 1.0000\n O O15 1.0 0.34328322886999996 0.6332190574700001 0.59825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f412d45b-d5d9-4ea1-99d1-dfe60cfdad2d", "mp_id": "mp-35143", "action_prompt": "Insert a Cu atom in the line between atoms at indices 4 and 6, and the inserted atom must be 5.25 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb2S6\n_chemical_formula_sum \"Ba2 Nb2 S6\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb2S6Cu\n_chemical_formula_sum \"Ba2 Nb2 S6 Cu1\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n Cu Cu1 1.0 0.25343935555999997 0.31927813477999994 0.313 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "140d6d6b-07ef-4a50-8fa2-22147e9e0378", "mp_id": "mp-1354855", "action_prompt": "Insert a Co atom in the line between atoms at indices 24 and 41, and the inserted atom must be 3.81 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Ti12O24\n_chemical_formula_sum \"Ca6 Ti12 O24\"\n_cell_length_a 6.36776819\n_cell_length_b 6.36776819\n_cell_length_c 15.235737000000002\n_cell_angle_alpha 89.08057055\n_cell_angle_beta 89.08057055\n_cell_angle_gamma 58.024068789999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8313510000000001 0.831351 0.9616759999999998 1.0000\n Ca Ca2 1.0 0.16708700000000004 0.167087 0.667838 1.0000\n Ca Ca3 1.0 0.33548099999999986 0.33548100000000003 0.8339609999999996 1.0000\n Ca Ca4 1.0 0.838916 0.838916 0.32773099999999983 1.0000\n Ca Ca5 1.0 0.0002740000000000035 0.00027400000000000455 0.49960899999999986 1.0000\n Ca Ca6 1.0 0.6684 0.6684000000000002 0.1665939999999999 1.0000\n Ti Ti1 1.0 0.8288919999999997 0.331814 0.8372049999999996 1.0000\n Ti Ti2 1.0 0.5039840000000001 0.503984 0.6223679999999997 1.0000\n Ti Ti3 1.0 0.493041 0.493041 0.006627999999999998 1.0000\n Ti Ti4 1.0 0.331814 0.828892 0.8372049999999996 1.0000\n Ti Ti5 1.0 0.5048009999999998 0.9957480000000002 0.4988259999999998 1.0000\n Ti Ti6 1.0 0.17254799999999998 0.17254800000000003 0.288867 1.0000\n Ti Ti7 1.0 0.9957479999999997 0.504801 0.4988259999999998 1.0000\n Ti Ti8 1.0 0.19704599999999997 0.644209 0.15860899999999992 1.0000\n Ti Ti9 1.0 0.8271659999999998 0.827166 0.711801 1.0000\n Ti Ti10 1.0 0.644209 0.19704600000000003 0.15860899999999992 1.0000\n Ti Ti11 1.0 0.49613700000000005 0.49613700000000005 0.3778599999999998 1.0000\n Ti Ti12 1.0 0.15686699999999995 0.156867 0.039594 1.0000\n O O1 1.0 0.6644639999999998 0.21616300000000002 0.918251 1.0000\n O O2 1.0 0.510304 0.510304 0.7487889999999997 1.0000\n O O3 1.0 0.2161629999999999 0.6644640000000002 0.918251 1.0000\n O O4 1.0 0.641308 0.641308 0.9128579999999996 1.0000\n O O5 1.0 0.3577289999999999 0.82543 0.5790809999999996 1.0000\n O O6 1.0 0.9910859999999998 0.9910860000000001 0.7601769999999997 1.0000\n O O7 1.0 0.177554 0.177554 0.4160049999999999 1.0000\n O O8 1.0 0.5080109999999998 0.9683960000000003 0.7584149999999996 1.0000\n O O9 1.0 0.82543 0.357729 0.5790809999999996 1.0000\n O O10 1.0 0.15622599999999998 0.15622600000000003 0.9157409999999997 1.0000\n O O11 1.0 0.34048299999999987 0.340483 0.5788629999999999 1.0000\n O O12 1.0 0.9683959999999999 0.508011 0.7584149999999996 1.0000\n O O13 1.0 0.030562999999999976 0.4878930000000001 0.24310299999999993 1.0000\n O O14 1.0 0.6613919999999998 0.661392 0.42045299999999985 1.0000\n O O15 1.0 0.17354899999999998 0.6417660000000001 0.4205139999999999 1.0000\n O O16 1.0 0.48789299999999985 0.030563000000000003 0.24310299999999993 1.0000\n O O17 1.0 0.8542589999999999 0.8542590000000001 0.10605299999999995 1.0000\n O O18 1.0 0.8222820000000001 0.822282 0.583611 1.0000\n O O19 1.0 0.015548999999999992 0.015549000000000006 0.24484699999999993 1.0000\n O O20 1.0 0.6417659999999998 0.173549 0.4205139999999999 1.0000\n O O21 1.0 0.324687 0.324687 0.07453299999999996 1.0000\n O O22 1.0 0.824114 0.327831 0.078063 1.0000\n O O23 1.0 0.49024400000000007 0.490244 0.2495169999999999 1.0000\n O O24 1.0 0.32783099999999993 0.824114 0.078063 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Ti12O24Co\n_chemical_formula_sum \"Ca6 Ti12 O24 Co1\"\n_cell_length_a 6.36776819\n_cell_length_b 6.36776819\n_cell_length_c 15.235737000000002\n_cell_angle_alpha 89.08057055\n_cell_angle_beta 89.08057055\n_cell_angle_gamma 58.024068789999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8313510000000001 0.831351 0.9616759999999998 1.0000\n Ca Ca2 1.0 0.16708700000000004 0.167087 0.667838 1.0000\n Ca Ca3 1.0 0.33548099999999986 0.33548100000000003 0.8339609999999996 1.0000\n Ca Ca4 1.0 0.838916 0.838916 0.32773099999999983 1.0000\n Ca Ca5 1.0 0.0002740000000000035 0.00027400000000000455 0.49960899999999986 1.0000\n Ca Ca6 1.0 0.6684 0.6684000000000002 0.1665939999999999 1.0000\n Ti Ti1 1.0 0.8288919999999997 0.331814 0.8372049999999996 1.0000\n Ti Ti2 1.0 0.5039840000000001 0.503984 0.6223679999999997 1.0000\n Ti Ti3 1.0 0.493041 0.493041 0.006627999999999998 1.0000\n Ti Ti4 1.0 0.331814 0.828892 0.8372049999999996 1.0000\n Ti Ti5 1.0 0.5048009999999998 0.9957480000000002 0.4988259999999998 1.0000\n Ti Ti6 1.0 0.17254799999999998 0.17254800000000003 0.288867 1.0000\n Ti Ti7 1.0 0.9957479999999997 0.504801 0.4988259999999998 1.0000\n Ti Ti8 1.0 0.19704599999999997 0.644209 0.15860899999999992 1.0000\n Ti Ti9 1.0 0.8271659999999998 0.827166 0.711801 1.0000\n Ti Ti10 1.0 0.644209 0.19704600000000003 0.15860899999999992 1.0000\n Ti Ti11 1.0 0.49613700000000005 0.49613700000000005 0.3778599999999998 1.0000\n Ti Ti12 1.0 0.15686699999999995 0.156867 0.039594 1.0000\n O O1 1.0 0.6644639999999998 0.21616300000000002 0.918251 1.0000\n O O2 1.0 0.510304 0.510304 0.7487889999999997 1.0000\n O O3 1.0 0.2161629999999999 0.6644640000000002 0.918251 1.0000\n O O4 1.0 0.641308 0.641308 0.9128579999999996 1.0000\n O O5 1.0 0.3577289999999999 0.82543 0.5790809999999996 1.0000\n O O6 1.0 0.9910859999999998 0.9910860000000001 0.7601769999999997 1.0000\n O O7 1.0 0.177554 0.177554 0.4160049999999999 1.0000\n O O8 1.0 0.5080109999999998 0.9683960000000003 0.7584149999999996 1.0000\n O O9 1.0 0.82543 0.357729 0.5790809999999996 1.0000\n O O10 1.0 0.15622599999999998 0.15622600000000003 0.9157409999999997 1.0000\n O O11 1.0 0.34048299999999987 0.340483 0.5788629999999999 1.0000\n O O12 1.0 0.9683959999999999 0.508011 0.7584149999999996 1.0000\n O O13 1.0 0.030562999999999976 0.4878930000000001 0.24310299999999993 1.0000\n O O14 1.0 0.6613919999999998 0.661392 0.42045299999999985 1.0000\n O O15 1.0 0.17354899999999998 0.6417660000000001 0.4205139999999999 1.0000\n O O16 1.0 0.48789299999999985 0.030563000000000003 0.24310299999999993 1.0000\n O O17 1.0 0.8542589999999999 0.8542590000000001 0.10605299999999995 1.0000\n O O18 1.0 0.8222820000000001 0.822282 0.583611 1.0000\n O O19 1.0 0.015548999999999992 0.015549000000000006 0.24484699999999993 1.0000\n O O20 1.0 0.6417659999999998 0.173549 0.4205139999999999 1.0000\n O O21 1.0 0.324687 0.324687 0.07453299999999996 1.0000\n O O22 1.0 0.824114 0.327831 0.078063 1.0000\n O O23 1.0 0.49024400000000007 0.490244 0.2495169999999999 1.0000\n O O24 1.0 0.32783099999999993 0.824114 0.078063 1.0000\n Co Co1 1.0 0.26035662699999995 0.5338085600000001 0.22979895799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e253ddec-964b-476b-942f-ee0fe0731dad", "mp_id": "mp-1233843", "action_prompt": "Insert a Te atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.37 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo6O2F10\n_chemical_formula_sum \"Mg1 Co6 O2 F10\"\n_cell_length_a 5.20676922\n_cell_length_b 5.20369253\n_cell_length_c 9.241906809999998\n_cell_angle_alpha 89.57896289\n_cell_angle_beta 90.10114559\n_cell_angle_gamma 99.40809487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.457493 0.96346 0.998536 1.0000\n Co Co1 1.0 0.954754 0.9677290000000001 0.994562 1.0000\n Co Co2 1.0 0.055973999999999996 0.038385 0.337028 1.0000\n Co Co3 1.0 0.012522000000000042 0.9966440000000002 0.660083 1.0000\n Co Co4 1.0 0.564273 0.48054300000000005 0.180906 1.0000\n Co Co5 1.0 0.550818 0.4744340000000001 0.825245 1.0000\n Co Co6 1.0 0.447576 0.551374 0.48567 1.0000\n O O1 1.0 0.317417 0.34484100000000006 0.323354 1.0000\n O O2 1.0 0.658481 0.676246 0.9975939999999999 1.0000\n F F1 1.0 0.19138500000000003 0.8545390000000002 0.149438 1.0000\n F F2 1.0 0.186863 0.838843 0.838763 1.0000\n F F3 1.0 0.22791700000000006 0.8405770000000001 0.507036 1.0000\n F F4 1.0 0.280873 0.26906100000000005 0.9830869999999999 1.0000\n F F5 1.0 0.29388700000000006 0.327567 0.672848 1.0000\n F F6 1.0 0.711468 0.686527 0.655691 1.0000\n F F7 1.0 0.748644 0.724437 0.3352029999999999 1.0000\n F F8 1.0 0.738244 0.155485 0.133808 1.0000\n F F9 1.0 0.732398 0.14193100000000003 0.839996 1.0000\n F F10 1.0 0.855124 0.16737700000000003 0.502583 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo6O2F10Te\n_chemical_formula_sum \"Mg1 Co6 O2 F10 Te1\"\n_cell_length_a 5.20676922\n_cell_length_b 5.20369253\n_cell_length_c 9.241906809999998\n_cell_angle_alpha 89.57896289\n_cell_angle_beta 90.10114559\n_cell_angle_gamma 99.40809487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.457493 0.96346 0.998536 1.0000\n Co Co1 1.0 0.954754 0.9677290000000001 0.994562 1.0000\n Co Co2 1.0 0.055973999999999996 0.038385 0.337028 1.0000\n Co Co3 1.0 0.012522000000000042 0.9966440000000002 0.660083 1.0000\n Co Co4 1.0 0.564273 0.48054300000000005 0.180906 1.0000\n Co Co5 1.0 0.550818 0.4744340000000001 0.825245 1.0000\n Co Co6 1.0 0.447576 0.551374 0.48567 1.0000\n O O1 1.0 0.317417 0.34484100000000006 0.323354 1.0000\n O O2 1.0 0.658481 0.676246 0.9975939999999999 1.0000\n F F1 1.0 0.19138500000000003 0.8545390000000002 0.149438 1.0000\n F F2 1.0 0.186863 0.838843 0.838763 1.0000\n F F3 1.0 0.22791700000000006 0.8405770000000001 0.507036 1.0000\n F F4 1.0 0.280873 0.26906100000000005 0.9830869999999999 1.0000\n F F5 1.0 0.29388700000000006 0.327567 0.672848 1.0000\n F F6 1.0 0.711468 0.686527 0.655691 1.0000\n F F7 1.0 0.748644 0.724437 0.3352029999999999 1.0000\n F F8 1.0 0.738244 0.155485 0.133808 1.0000\n F F9 1.0 0.732398 0.14193100000000003 0.839996 1.0000\n F F10 1.0 0.855124 0.16737700000000003 0.502583 1.0000\n Te Te1 1.0 0.23715557600000006 0.8732734120000002 0.29548285599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "167b263b-f401-4c30-ad8b-c3fd35f710a2", "mp_id": "mp-1246916", "action_prompt": "Insert a O atom in the line between atoms at indices 0 and 6, and the inserted atom must be 0.85 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Ni10N8\n_chemical_formula_sum \"Mg2 Ni10 N8\"\n_cell_length_a 7.759587\n_cell_length_b 6.009984\n_cell_length_c 4.348536\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000003 0.25 0.6709529999999999 1.0000\n Mg Mg2 1.0 0.25 0.7500000000000002 0.329047 1.0000\n Ni Ni1 1.0 0.5817580000000001 0.530817 0.264869 1.0000\n Ni Ni2 1.0 0.918242 0.530817 0.264869 1.0000\n Ni Ni3 1.0 0.5817580000000001 0.969183 0.264869 1.0000\n Ni Ni4 1.0 0.918242 0.969183 0.264869 1.0000\n Ni Ni5 1.0 0.41824200000000017 0.469183 0.7351309999999999 1.0000\n Ni Ni6 1.0 0.081758 0.469183 0.7351309999999999 1.0000\n Ni Ni7 1.0 0.41824200000000017 0.030817 0.7351309999999999 1.0000\n Ni Ni8 1.0 0.081758 0.030817 0.7351309999999999 1.0000\n Ni Ni9 1.0 0.7500000000000003 0.7500000000000002 0.682517 1.0000\n Ni Ni10 1.0 0.25 0.25 0.317483 1.0000\n N N1 1.0 0.7500000000000003 0.990183 0.975046 1.0000\n N N2 1.0 0.7500000000000003 0.509817 0.975046 1.0000\n N N3 1.0 0.25 0.009817 0.024954 1.0000\n N N4 1.0 0.25 0.490183 0.024954 1.0000\n N N5 1.0 0.506138 0.7500000000000002 0.564288 1.0000\n N N6 1.0 0.993862 0.7500000000000002 0.564288 1.0000\n N N7 1.0 0.4938620000000002 0.25 0.435712 1.0000\n N N8 1.0 0.006138000000000003 0.25 0.435712 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Ni10N8O\n_chemical_formula_sum \"Mg2 Ni10 N8 O1\"\n_cell_length_a 7.759587\n_cell_length_b 6.009984\n_cell_length_c 4.348536\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000003 0.25 0.6709529999999999 1.0000\n Mg Mg2 1.0 0.25 0.7500000000000002 0.329047 1.0000\n Ni Ni1 1.0 0.5817580000000001 0.530817 0.264869 1.0000\n Ni Ni2 1.0 0.918242 0.530817 0.264869 1.0000\n Ni Ni3 1.0 0.5817580000000001 0.969183 0.264869 1.0000\n Ni Ni4 1.0 0.918242 0.969183 0.264869 1.0000\n Ni Ni5 1.0 0.41824200000000017 0.469183 0.7351309999999999 1.0000\n Ni Ni6 1.0 0.081758 0.469183 0.7351309999999999 1.0000\n Ni Ni7 1.0 0.41824200000000017 0.030817 0.7351309999999999 1.0000\n Ni Ni8 1.0 0.081758 0.030817 0.7351309999999999 1.0000\n Ni Ni9 1.0 0.7500000000000003 0.7500000000000002 0.682517 1.0000\n Ni Ni10 1.0 0.25 0.25 0.317483 1.0000\n N N1 1.0 0.7500000000000003 0.990183 0.975046 1.0000\n N N2 1.0 0.7500000000000003 0.509817 0.975046 1.0000\n N N3 1.0 0.25 0.009817 0.024954 1.0000\n N N4 1.0 0.25 0.490183 0.024954 1.0000\n N N5 1.0 0.506138 0.7500000000000002 0.564288 1.0000\n N N6 1.0 0.993862 0.7500000000000002 0.564288 1.0000\n N N7 1.0 0.4938620000000002 0.25 0.435712 1.0000\n N N8 1.0 0.006138000000000003 0.25 0.435712 1.0000\n O O1 1.0 0.6527949060000002 0.31422061900000003 0.6897571539999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7340ab96-3c72-4baf-be89-60288492531a", "mp_id": "mp-1043721", "action_prompt": "Insert a Sr atom in the line between atoms at indices 1 and 11, and the inserted atom must be 2.85 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Sn4Bi4O20\n_chemical_formula_sum \"Mg4 Sn4 Bi4 O20\"\n_cell_length_a 11.054845\n_cell_length_b 5.442748\n_cell_length_c 8.7199251\n_cell_angle_alpha 68.83335382\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.08945100000000002 0.544838 0.835964 1.0000\n Mg Mg2 1.0 0.9105490000000002 0.455162 0.164036 1.0000\n Mg Mg3 1.0 0.5894510000000001 0.4551619999999997 0.6640360000000003 1.0000\n Mg Mg4 1.0 0.41054900000000005 0.544838 0.335964 1.0000\n Sn Sn1 1.0 0.38743700000000003 0.15955 0.049401 1.0000\n Sn Sn2 1.0 0.6125630000000001 0.8404499999999996 0.9505990000000003 1.0000\n Sn Sn3 1.0 0.8874370000000001 0.8404499999999999 0.450599 1.0000\n Sn Sn4 1.0 0.11256300000000001 0.15955 0.549401 1.0000\n Bi Bi1 1.0 0.892138 0.04451799999999998 0.850404 1.0000\n Bi Bi2 1.0 0.10786200000000001 0.955482 0.149596 1.0000\n Bi Bi3 1.0 0.607862 0.04451799999999998 0.350404 1.0000\n Bi Bi4 1.0 0.3921380000000001 0.9554820000000002 0.649596 1.0000\n O O1 1.0 0.959826 0.864378 0.65908 1.0000\n O O2 1.0 0.031383 0.3431359999999999 0.6826500000000002 1.0000\n O O3 1.0 0.799177 0.180176 0.315399 1.0000\n O O4 1.0 0.4656 0.756405 0.48933 1.0000\n O O5 1.0 0.718426 0.6995449999999996 0.5177810000000004 1.0000\n O O6 1.0 0.7815740000000001 0.699545 0.017781 1.0000\n O O7 1.0 0.468617 0.34313599999999994 0.1826500000000001 1.0000\n O O8 1.0 0.531383 0.656864 0.81735 1.0000\n O O9 1.0 0.5344 0.24359499999999995 0.51067 1.0000\n O O10 1.0 0.459826 0.13562199999999974 0.8409200000000003 1.0000\n O O11 1.0 0.281574 0.3004550000000001 0.482219 1.0000\n O O12 1.0 0.040174 0.13562199999999996 0.34092 1.0000\n O O13 1.0 0.540174 0.864378 0.15908 1.0000\n O O14 1.0 0.21842600000000004 0.3004549999999999 0.982219 1.0000\n O O15 1.0 0.9656 0.24359499999999995 0.01067 1.0000\n O O16 1.0 0.0344 0.756405 0.9893300000000002 1.0000\n O O17 1.0 0.200823 0.8198239999999999 0.684601 1.0000\n O O18 1.0 0.968617 0.656864 0.31735 1.0000\n O O19 1.0 0.2991770000000001 0.8198239999999999 0.184601 1.0000\n O O20 1.0 0.700823 0.1801759999999998 0.8153990000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Sn4Bi4O20Sr\n_chemical_formula_sum \"Mg4 Sn4 Bi4 O20 Sr1\"\n_cell_length_a 11.054845\n_cell_length_b 5.442748\n_cell_length_c 8.7199251\n_cell_angle_alpha 68.83335382\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.08945100000000002 0.544838 0.835964 1.0000\n Mg Mg2 1.0 0.9105490000000002 0.455162 0.164036 1.0000\n Mg Mg3 1.0 0.5894510000000001 0.4551619999999997 0.6640360000000003 1.0000\n Mg Mg4 1.0 0.41054900000000005 0.544838 0.335964 1.0000\n Sn Sn1 1.0 0.38743700000000003 0.15955 0.049401 1.0000\n Sn Sn2 1.0 0.6125630000000001 0.8404499999999996 0.9505990000000003 1.0000\n Sn Sn3 1.0 0.8874370000000001 0.8404499999999999 0.450599 1.0000\n Sn Sn4 1.0 0.11256300000000001 0.15955 0.549401 1.0000\n Bi Bi1 1.0 0.892138 0.04451799999999998 0.850404 1.0000\n Bi Bi2 1.0 0.10786200000000001 0.955482 0.149596 1.0000\n Bi Bi3 1.0 0.607862 0.04451799999999998 0.350404 1.0000\n Bi Bi4 1.0 0.3921380000000001 0.9554820000000002 0.649596 1.0000\n O O1 1.0 0.959826 0.864378 0.65908 1.0000\n O O2 1.0 0.031383 0.3431359999999999 0.6826500000000002 1.0000\n O O3 1.0 0.799177 0.180176 0.315399 1.0000\n O O4 1.0 0.4656 0.756405 0.48933 1.0000\n O O5 1.0 0.718426 0.6995449999999996 0.5177810000000004 1.0000\n O O6 1.0 0.7815740000000001 0.699545 0.017781 1.0000\n O O7 1.0 0.468617 0.34313599999999994 0.1826500000000001 1.0000\n O O8 1.0 0.531383 0.656864 0.81735 1.0000\n O O9 1.0 0.5344 0.24359499999999995 0.51067 1.0000\n O O10 1.0 0.459826 0.13562199999999974 0.8409200000000003 1.0000\n O O11 1.0 0.281574 0.3004550000000001 0.482219 1.0000\n O O12 1.0 0.040174 0.13562199999999996 0.34092 1.0000\n O O13 1.0 0.540174 0.864378 0.15908 1.0000\n O O14 1.0 0.21842600000000004 0.3004549999999999 0.982219 1.0000\n O O15 1.0 0.9656 0.24359499999999995 0.01067 1.0000\n O O16 1.0 0.0344 0.756405 0.9893300000000002 1.0000\n O O17 1.0 0.200823 0.8198239999999999 0.684601 1.0000\n O O18 1.0 0.968617 0.656864 0.31735 1.0000\n O O19 1.0 0.2991770000000001 0.8198239999999999 0.184601 1.0000\n O O20 1.0 0.700823 0.1801759999999998 0.8153990000000003 1.0000\n Sr Sr1 1.0 0.729623561 0.6297736800000001 0.33349643999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72757fa4-71ba-43b7-85a5-0aafe7e65333", "mp_id": "mp-1026795", "action_prompt": "Insert a Tc atom in the line between atoms at indices 1 and 13, and the inserted atom must be 1.00 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMg14W\n_chemical_formula_sum \"Li1 Mg14 W1\"\n_cell_length_a 6.29929991\n_cell_length_b 6.299299410000001\n_cell_length_c 9.95323684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.16961300999999981 0.8348060099999998 0.125 1.0000\n Mg Mg2 1.0 0.16769059000000008 0.83384479 0.625 1.0000\n Mg Mg3 1.0 0.66519399 0.33038699 0.125 1.0000\n Mg Mg4 1.0 0.6661552099999999 0.33230941 0.625 1.0000\n Mg Mg5 1.0 0.6651939899999999 0.8348060099999998 0.125 1.0000\n Mg Mg6 1.0 0.6661552099999999 0.83384479 0.625 1.0000\n Mg Mg7 1.0 0.32640399 0.17359601 0.38243428 1.0000\n Mg Mg8 1.0 0.32640399 0.17359601 0.86756572 1.0000\n Mg Mg9 1.0 0.3264039899999999 0.6528089699999999 0.38243428 1.0000\n Mg Mg10 1.0 0.3264039899999999 0.6528089699999999 0.86756572 1.0000\n Mg Mg11 1.0 0.8471910299999998 0.17359601 0.38243428 1.0000\n Mg Mg12 1.0 0.8471910299999998 0.17359601 0.86756572 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666669999999999 0.37498509 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666669999999999 0.8750149100000001 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMg14WTc\n_chemical_formula_sum \"Li1 Mg14 W1 Tc1\"\n_cell_length_a 6.29929991\n_cell_length_b 6.299299410000001\n_cell_length_c 9.95323684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.16961300999999981 0.8348060099999998 0.125 1.0000\n Mg Mg2 1.0 0.16769059000000008 0.83384479 0.625 1.0000\n Mg Mg3 1.0 0.66519399 0.33038699 0.125 1.0000\n Mg Mg4 1.0 0.6661552099999999 0.33230941 0.625 1.0000\n Mg Mg5 1.0 0.6651939899999999 0.8348060099999998 0.125 1.0000\n Mg Mg6 1.0 0.6661552099999999 0.83384479 0.625 1.0000\n Mg Mg7 1.0 0.32640399 0.17359601 0.38243428 1.0000\n Mg Mg8 1.0 0.32640399 0.17359601 0.86756572 1.0000\n Mg Mg9 1.0 0.3264039899999999 0.6528089699999999 0.38243428 1.0000\n Mg Mg10 1.0 0.3264039899999999 0.6528089699999999 0.86756572 1.0000\n Mg Mg11 1.0 0.8471910299999998 0.17359601 0.38243428 1.0000\n Mg Mg12 1.0 0.8471910299999998 0.17359601 0.86756572 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666669999999999 0.37498509 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666669999999999 0.8750149100000001 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n Tc Tc1 1.0 0.29240120814999987 0.8037002931499998 0.17124724165 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef1df736-30d8-48f3-b086-fcb197a04a59", "mp_id": "mp-763051", "action_prompt": "Insert a La atom in the line between atoms at indices 15 and 8, and the inserted atom must be 4.81 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F4\n_chemical_formula_sum \"Li8 V4 O8 F4\"\n_cell_length_a 5.13099459\n_cell_length_b 5.93920482\n_cell_length_c 7.86264398\n_cell_angle_alpha 100.88303528999998\n_cell_angle_beta 70.52889016\n_cell_angle_gamma 90.00075203\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3366300000000001 0.6650189999999999 0.6601129999999996 1.0000\n Li Li2 1.0 0.83663 0.415042 0.660112 1.0000\n Li Li3 1.0 0.3366359999999999 0.165031 0.660107 1.0000\n Li Li4 1.0 0.836635 0.915033 0.660108 1.0000\n Li Li5 1.0 0.163357 0.584966 0.339896 1.0000\n Li Li6 1.0 0.663372 0.334952 0.33989 1.0000\n Li Li7 1.0 0.16337400000000005 0.08498099999999996 0.33988899999999983 1.0000\n Li Li8 1.0 0.663359 0.8349710000000001 0.339894 1.0000\n V V1 1.0 0.5000789999999998 0.750524 0.9999729999999999 1.0000\n V V2 1.0 0.00013100000000002218 0.4994940000000001 0.999969 1.0000\n V V3 1.0 0.499913 0.250408 1.9e-05 1.0000\n V V4 1.0 0.9998939999999998 0.9995870000000002 1.5e-05 1.0000\n O O1 1.0 0.590472 0.540173 0.156352 1.0000\n O O2 1.0 0.09048000000000003 0.2880559999999999 0.1564129999999999 1.0000\n O O3 1.0 0.590484 0.040170999999999984 0.15641699999999992 1.0000\n O O4 1.0 0.090482 0.788021 0.156357 1.0000\n O O5 1.0 0.9094809999999994 0.7098500000000001 0.8436029999999999 1.0000\n O O6 1.0 0.40947900000000004 0.461931 0.843599 1.0000\n O O7 1.0 0.909555 0.20984499999999995 0.8436319999999997 1.0000\n O O8 1.0 0.4095600000000001 0.961947 0.8436379999999999 1.0000\n F F1 1.0 0.24999899999999983 0.8749980000000002 0.500001 1.0000\n F F2 1.0 0.749999 0.625005 0.49999799999999983 1.0000\n F F3 1.0 0.24999899999999983 0.375001 0.500001 1.0000\n F F4 1.0 0.749999 0.12499400000000001 0.500005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F4La\n_chemical_formula_sum \"Li8 V4 O8 F4 La1\"\n_cell_length_a 5.13099459\n_cell_length_b 5.93920482\n_cell_length_c 7.86264398\n_cell_angle_alpha 100.88303528999998\n_cell_angle_beta 70.52889016\n_cell_angle_gamma 90.00075203\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3366300000000001 0.6650189999999999 0.6601129999999996 1.0000\n Li Li2 1.0 0.83663 0.415042 0.660112 1.0000\n Li Li3 1.0 0.3366359999999999 0.165031 0.660107 1.0000\n Li Li4 1.0 0.836635 0.915033 0.660108 1.0000\n Li Li5 1.0 0.163357 0.584966 0.339896 1.0000\n Li Li6 1.0 0.663372 0.334952 0.33989 1.0000\n Li Li7 1.0 0.16337400000000005 0.08498099999999996 0.33988899999999983 1.0000\n Li Li8 1.0 0.663359 0.8349710000000001 0.339894 1.0000\n V V1 1.0 0.5000789999999998 0.750524 0.9999729999999999 1.0000\n V V2 1.0 0.00013100000000002218 0.4994940000000001 0.999969 1.0000\n V V3 1.0 0.499913 0.250408 1.9e-05 1.0000\n V V4 1.0 0.9998939999999998 0.9995870000000002 1.5e-05 1.0000\n O O1 1.0 0.590472 0.540173 0.156352 1.0000\n O O2 1.0 0.09048000000000003 0.2880559999999999 0.1564129999999999 1.0000\n O O3 1.0 0.590484 0.040170999999999984 0.15641699999999992 1.0000\n O O4 1.0 0.090482 0.788021 0.156357 1.0000\n O O5 1.0 0.9094809999999994 0.7098500000000001 0.8436029999999999 1.0000\n O O6 1.0 0.40947900000000004 0.461931 0.843599 1.0000\n O O7 1.0 0.909555 0.20984499999999995 0.8436319999999997 1.0000\n O O8 1.0 0.4095600000000001 0.961947 0.8436379999999999 1.0000\n F F1 1.0 0.24999899999999983 0.8749980000000002 0.500001 1.0000\n F F2 1.0 0.749999 0.625005 0.49999799999999983 1.0000\n F F3 1.0 0.24999899999999983 0.375001 0.500001 1.0000\n F F4 1.0 0.749999 0.12499400000000001 0.500005 1.0000\n La La1 1.0 0.3485281099999999 0.76439789 0.6878350799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e229eef-74b3-4c4b-a831-ecb798c6b859", "mp_id": "mp-1227489", "action_prompt": "Insert a He atom in the line between atoms at indices 20 and 32, and the inserted atom must be 8.00 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al24O38\n_chemical_formula_sum \"Ca2 Al24 O38\"\n_cell_length_a 5.61109181\n_cell_length_b 5.61109181\n_cell_length_c 22.067731\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999779999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33333300000000005 0.666667 0.7491310000000001 1.0000\n Ca Ca2 1.0 0.6666670000000001 0.333333 0.249131 1.0000\n Al Al1 1.0 0.6666670000000001 0.333333 0.690852 1.0000\n Al Al2 1.0 0.33333300000000005 0.666667 0.30894 1.0000\n Al Al3 1.0 0.33333300000000005 0.666667 0.190852 1.0000\n Al Al4 1.0 0.6666670000000001 0.333333 0.80894 1.0000\n Al Al5 1.0 0.6666670000000001 0.333333 0.528423 1.0000\n Al Al6 1.0 0.33333300000000005 0.666667 0.47206 1.0000\n Al Al7 1.0 0.33333300000000005 0.666667 0.028423 1.0000\n Al Al8 1.0 0.6666670000000001 0.333333 0.9720600000000001 1.0000\n Al Al9 1.0 0.0 0.0 0.500335 1.0000\n Al Al10 1.0 0.0 0.0 0.000335 1.0000\n Al Al11 1.0 0.830907 0.661813 0.391081 1.0000\n Al Al12 1.0 0.830907 0.169093 0.391081 1.0000\n Al Al13 1.0 0.33818700000000007 0.169093 0.391081 1.0000\n Al Al14 1.0 0.16784 0.33568 0.609704 1.0000\n Al Al15 1.0 0.16784000000000004 0.8321600000000001 0.609704 1.0000\n Al Al16 1.0 0.66432 0.8321600000000001 0.609704 1.0000\n Al Al17 1.0 0.169093 0.338187 0.8910810000000001 1.0000\n Al Al18 1.0 0.16909300000000005 0.8309069999999998 0.8910810000000001 1.0000\n Al Al19 1.0 0.6618130000000002 0.8309069999999998 0.8910810000000001 1.0000\n Al Al20 1.0 0.83216 0.66432 0.109704 1.0000\n Al Al21 1.0 0.83216 0.16784 0.109704 1.0000\n Al Al22 1.0 0.33568 0.16784 0.109704 1.0000\n Al Al23 1.0 0.0 0.0 0.756821 1.0000\n Al Al24 1.0 0.0 0.0 0.256821 1.0000\n O O1 1.0 0.4967890000000001 0.993577 0.649421 1.0000\n O O2 1.0 0.4967890000000001 0.503211 0.649421 1.0000\n O O3 1.0 0.006423000000000039 0.503211 0.649421 1.0000\n O O4 1.0 0.503467 0.006935000000000001 0.350841 1.0000\n O O5 1.0 0.503467 0.49653299999999995 0.350841 1.0000\n O O6 1.0 0.9930650000000001 0.49653299999999995 0.350841 1.0000\n O O7 1.0 0.503211 0.006423 0.149421 1.0000\n O O8 1.0 0.503211 0.496789 0.149421 1.0000\n O O9 1.0 0.993577 0.496789 0.149421 1.0000\n O O10 1.0 0.4965330000000001 0.993065 0.8508410000000001 1.0000\n O O11 1.0 0.4965330000000001 0.503467 0.8508410000000001 1.0000\n O O12 1.0 0.006935000000000011 0.503467 0.8508410000000001 1.0000\n O O13 1.0 0.0 0.0 0.648642 1.0000\n O O14 1.0 0.0 0.0 0.349655 1.0000\n O O15 1.0 0.0 0.0 0.148642 1.0000\n O O16 1.0 0.0 0.0 0.8496550000000003 1.0000\n O O17 1.0 0.8446140000000002 0.689227 0.55185 1.0000\n O O18 1.0 0.8446140000000002 0.155386 0.55185 1.0000\n O O19 1.0 0.310773 0.155386 0.55185 1.0000\n O O20 1.0 0.15477100000000002 0.309541 0.44749800000000006 1.0000\n O O21 1.0 0.15477100000000002 0.845229 0.44749800000000006 1.0000\n O O22 1.0 0.690459 0.845229 0.44749800000000006 1.0000\n O O23 1.0 0.155386 0.310773 0.05185000000000001 1.0000\n O O24 1.0 0.15538599999999994 0.8446139999999999 0.05185000000000001 1.0000\n O O25 1.0 0.689227 0.8446139999999999 0.05185000000000001 1.0000\n O O26 1.0 0.845229 0.690459 0.947498 1.0000\n O O27 1.0 0.845229 0.154771 0.947498 1.0000\n O O28 1.0 0.30954100000000007 0.154771 0.947498 1.0000\n O O29 1.0 0.33333300000000005 0.666667 0.554559 1.0000\n O O30 1.0 0.6666670000000001 0.333333 0.445453 1.0000\n O O31 1.0 0.6666670000000001 0.333333 0.05455900000000002 1.0000\n O O32 1.0 0.33333300000000005 0.666667 0.9454530000000001 1.0000\n O O33 1.0 0.818676 0.637352 0.750552 1.0000\n O O34 1.0 0.818676 0.181324 0.750552 1.0000\n O O35 1.0 0.362648 0.181324 0.750552 1.0000\n O O36 1.0 0.181324 0.362648 0.250552 1.0000\n O O37 1.0 0.18132399999999999 0.818676 0.250552 1.0000\n O O38 1.0 0.637352 0.818676 0.250552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al24O38He\n_chemical_formula_sum \"Ca2 Al24 O38 He1\"\n_cell_length_a 5.61109181\n_cell_length_b 5.61109181\n_cell_length_c 22.067731\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999779999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33333300000000005 0.666667 0.7491310000000001 1.0000\n Ca Ca2 1.0 0.6666670000000001 0.333333 0.249131 1.0000\n Al Al1 1.0 0.6666670000000001 0.333333 0.690852 1.0000\n Al Al2 1.0 0.33333300000000005 0.666667 0.30894 1.0000\n Al Al3 1.0 0.33333300000000005 0.666667 0.190852 1.0000\n Al Al4 1.0 0.6666670000000001 0.333333 0.80894 1.0000\n Al Al5 1.0 0.6666670000000001 0.333333 0.528423 1.0000\n Al Al6 1.0 0.33333300000000005 0.666667 0.47206 1.0000\n Al Al7 1.0 0.33333300000000005 0.666667 0.028423 1.0000\n Al Al8 1.0 0.6666670000000001 0.333333 0.9720600000000001 1.0000\n Al Al9 1.0 0.0 0.0 0.500335 1.0000\n Al Al10 1.0 0.0 0.0 0.000335 1.0000\n Al Al11 1.0 0.830907 0.661813 0.391081 1.0000\n Al Al12 1.0 0.830907 0.169093 0.391081 1.0000\n Al Al13 1.0 0.33818700000000007 0.169093 0.391081 1.0000\n Al Al14 1.0 0.16784 0.33568 0.609704 1.0000\n Al Al15 1.0 0.16784000000000004 0.8321600000000001 0.609704 1.0000\n Al Al16 1.0 0.66432 0.8321600000000001 0.609704 1.0000\n Al Al17 1.0 0.169093 0.338187 0.8910810000000001 1.0000\n Al Al18 1.0 0.16909300000000005 0.8309069999999998 0.8910810000000001 1.0000\n Al Al19 1.0 0.6618130000000002 0.8309069999999998 0.8910810000000001 1.0000\n Al Al20 1.0 0.83216 0.66432 0.109704 1.0000\n Al Al21 1.0 0.83216 0.16784 0.109704 1.0000\n Al Al22 1.0 0.33568 0.16784 0.109704 1.0000\n Al Al23 1.0 0.0 0.0 0.756821 1.0000\n Al Al24 1.0 0.0 0.0 0.256821 1.0000\n O O1 1.0 0.4967890000000001 0.993577 0.649421 1.0000\n O O2 1.0 0.4967890000000001 0.503211 0.649421 1.0000\n O O3 1.0 0.006423000000000039 0.503211 0.649421 1.0000\n O O4 1.0 0.503467 0.006935000000000001 0.350841 1.0000\n O O5 1.0 0.503467 0.49653299999999995 0.350841 1.0000\n O O6 1.0 0.9930650000000001 0.49653299999999995 0.350841 1.0000\n O O7 1.0 0.503211 0.006423 0.149421 1.0000\n O O8 1.0 0.503211 0.496789 0.149421 1.0000\n O O9 1.0 0.993577 0.496789 0.149421 1.0000\n O O10 1.0 0.4965330000000001 0.993065 0.8508410000000001 1.0000\n O O11 1.0 0.4965330000000001 0.503467 0.8508410000000001 1.0000\n O O12 1.0 0.006935000000000011 0.503467 0.8508410000000001 1.0000\n O O13 1.0 0.0 0.0 0.648642 1.0000\n O O14 1.0 0.0 0.0 0.349655 1.0000\n O O15 1.0 0.0 0.0 0.148642 1.0000\n O O16 1.0 0.0 0.0 0.8496550000000003 1.0000\n O O17 1.0 0.8446140000000002 0.689227 0.55185 1.0000\n O O18 1.0 0.8446140000000002 0.155386 0.55185 1.0000\n O O19 1.0 0.310773 0.155386 0.55185 1.0000\n O O20 1.0 0.15477100000000002 0.309541 0.44749800000000006 1.0000\n O O21 1.0 0.15477100000000002 0.845229 0.44749800000000006 1.0000\n O O22 1.0 0.690459 0.845229 0.44749800000000006 1.0000\n O O23 1.0 0.155386 0.310773 0.05185000000000001 1.0000\n O O24 1.0 0.15538599999999994 0.8446139999999999 0.05185000000000001 1.0000\n O O25 1.0 0.689227 0.8446139999999999 0.05185000000000001 1.0000\n O O26 1.0 0.845229 0.690459 0.947498 1.0000\n O O27 1.0 0.845229 0.154771 0.947498 1.0000\n O O28 1.0 0.30954100000000007 0.154771 0.947498 1.0000\n O O29 1.0 0.33333300000000005 0.666667 0.554559 1.0000\n O O30 1.0 0.6666670000000001 0.333333 0.445453 1.0000\n O O31 1.0 0.6666670000000001 0.333333 0.05455900000000002 1.0000\n O O32 1.0 0.33333300000000005 0.666667 0.9454530000000001 1.0000\n O O33 1.0 0.818676 0.637352 0.750552 1.0000\n O O34 1.0 0.818676 0.181324 0.750552 1.0000\n O O35 1.0 0.362648 0.181324 0.750552 1.0000\n O O36 1.0 0.181324 0.362648 0.250552 1.0000\n O O37 1.0 0.18132399999999999 0.818676 0.250552 1.0000\n O O38 1.0 0.637352 0.818676 0.250552 1.0000\n He He1 1.0 0.5867942540000002 0.44092606799999995 0.5402758200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "133ea24c-79ed-446a-b9e6-8e6056f79c02", "mp_id": "mp-759328", "action_prompt": "Insert a Zn atom in the line between atoms at indices 28 and 11, and the inserted atom must be 4.50 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti4V6O20\n_chemical_formula_sum \"Li4 Ti4 V6 O20\"\n_cell_length_a 5.14849813\n_cell_length_b 7.73748258\n_cell_length_c 10.46219472\n_cell_angle_alpha 104.39594751\n_cell_angle_beta 103.46170253\n_cell_angle_gamma 78.20151557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.556701 0.39904900000000004 0.110914 1.0000\n Li Li2 1.0 0.5464960000000001 0.3925100000000002 0.604877 1.0000\n Li Li3 1.0 0.453381 0.607648 0.395177 1.0000\n Li Li4 1.0 0.443236 0.60101 0.889126 1.0000\n Ti Ti1 1.0 0.02164300000000001 0.68288 0.069015 1.0000\n Ti Ti2 1.0 0.002176999999999894 0.6876730000000003 0.558725 1.0000\n Ti Ti3 1.0 0.997714 0.3123170000000002 0.441263 1.0000\n Ti Ti4 1.0 0.9783660000000001 0.3170759999999999 0.9309979999999999 1.0000\n V V1 1.0 0.499986 1.8000000000015267e-05 0.499992 1.0000\n V V2 1.0 0.95789 0.888031 0.8420629999999999 1.0000\n V V3 1.0 0.04218399999999999 0.11196500000000008 0.157924 1.0000\n V V4 1.0 0.500032 0.9999910000000003 0.99997 1.0000\n V V5 1.0 0.962492 0.8941720000000005 0.345584 1.0000\n V V6 1.0 0.03753100000000002 0.10579199999999996 0.654433 1.0000\n O O1 1.0 0.21520299999999987 0.8578970000000004 0.019176 1.0000\n O O2 1.0 0.21441499999999994 0.8660250000000004 0.530544 1.0000\n O O3 1.0 0.785705 0.133939 0.4694710000000001 1.0000\n O O4 1.0 0.784836 0.142093 0.980825 1.0000\n O O5 1.0 0.7684860000000004 0.518115 0.026392 1.0000\n O O6 1.0 0.774582 0.5058750000000003 0.528811 1.0000\n O O7 1.0 0.22534800000000002 0.494057 0.47114700000000004 1.0000\n O O8 1.0 0.2314589999999997 0.4818950000000003 0.9735939999999998 1.0000\n O O9 1.0 0.7989189999999998 0.9329040000000003 0.152455 1.0000\n O O10 1.0 0.7842949999999997 0.9372600000000001 0.662423 1.0000\n O O11 1.0 0.21576800000000002 0.062752 0.337588 1.0000\n O O12 1.0 0.20113000000000006 0.06706800000000003 0.8475450000000001 1.0000\n O O13 1.0 0.284331 0.2097430000000001 0.109911 1.0000\n O O14 1.0 0.27954600000000007 0.22080000000000008 0.592627 1.0000\n O O15 1.0 0.720524 0.7792340000000003 0.407325 1.0000\n O O16 1.0 0.7156269999999999 0.7902580000000003 0.890111 1.0000\n O O17 1.0 0.1736750000000001 0.680088 0.24067 1.0000\n O O18 1.0 0.15659099999999998 0.6914580000000004 0.743218 1.0000\n O O19 1.0 0.843433 0.308495 0.256811 1.0000\n O O20 1.0 0.8262949999999998 0.31991200000000014 0.759294 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti4V6O20Zn\n_chemical_formula_sum \"Li4 Ti4 V6 O20 Zn1\"\n_cell_length_a 5.14849813\n_cell_length_b 7.73748258\n_cell_length_c 10.46219472\n_cell_angle_alpha 104.39594751\n_cell_angle_beta 103.46170253\n_cell_angle_gamma 78.20151557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.556701 0.39904900000000004 0.110914 1.0000\n Li Li2 1.0 0.5464960000000001 0.3925100000000002 0.604877 1.0000\n Li Li3 1.0 0.453381 0.607648 0.395177 1.0000\n Li Li4 1.0 0.443236 0.60101 0.889126 1.0000\n Ti Ti1 1.0 0.02164300000000001 0.68288 0.069015 1.0000\n Ti Ti2 1.0 0.002176999999999894 0.6876730000000003 0.558725 1.0000\n Ti Ti3 1.0 0.997714 0.3123170000000002 0.441263 1.0000\n Ti Ti4 1.0 0.9783660000000001 0.3170759999999999 0.9309979999999999 1.0000\n V V1 1.0 0.499986 1.8000000000015267e-05 0.499992 1.0000\n V V2 1.0 0.95789 0.888031 0.8420629999999999 1.0000\n V V3 1.0 0.04218399999999999 0.11196500000000008 0.157924 1.0000\n V V4 1.0 0.500032 0.9999910000000003 0.99997 1.0000\n V V5 1.0 0.962492 0.8941720000000005 0.345584 1.0000\n V V6 1.0 0.03753100000000002 0.10579199999999996 0.654433 1.0000\n O O1 1.0 0.21520299999999987 0.8578970000000004 0.019176 1.0000\n O O2 1.0 0.21441499999999994 0.8660250000000004 0.530544 1.0000\n O O3 1.0 0.785705 0.133939 0.4694710000000001 1.0000\n O O4 1.0 0.784836 0.142093 0.980825 1.0000\n O O5 1.0 0.7684860000000004 0.518115 0.026392 1.0000\n O O6 1.0 0.774582 0.5058750000000003 0.528811 1.0000\n O O7 1.0 0.22534800000000002 0.494057 0.47114700000000004 1.0000\n O O8 1.0 0.2314589999999997 0.4818950000000003 0.9735939999999998 1.0000\n O O9 1.0 0.7989189999999998 0.9329040000000003 0.152455 1.0000\n O O10 1.0 0.7842949999999997 0.9372600000000001 0.662423 1.0000\n O O11 1.0 0.21576800000000002 0.062752 0.337588 1.0000\n O O12 1.0 0.20113000000000006 0.06706800000000003 0.8475450000000001 1.0000\n O O13 1.0 0.284331 0.2097430000000001 0.109911 1.0000\n O O14 1.0 0.27954600000000007 0.22080000000000008 0.592627 1.0000\n O O15 1.0 0.720524 0.7792340000000003 0.407325 1.0000\n O O16 1.0 0.7156269999999999 0.7902580000000003 0.890111 1.0000\n O O17 1.0 0.1736750000000001 0.680088 0.24067 1.0000\n O O18 1.0 0.15659099999999998 0.6914580000000004 0.743218 1.0000\n O O19 1.0 0.843433 0.308495 0.256811 1.0000\n O O20 1.0 0.8262949999999998 0.31991200000000014 0.759294 1.0000\n Zn Zn1 1.0 0.563313204 0.9366337410000002 0.829880885 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0de4d9a5-83bc-465a-aa84-6c3d0637ecfb", "mp_id": "mp-1217947", "action_prompt": "Insert a Be atom in the line between atoms at indices 17 and 34, and the inserted atom must be 3.93 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24Be\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 Be1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n Be Be1 1.0 0.8368968189999998 0.3924745950000001 0.7847569250000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70bb5bb9-17dc-439c-9d49-bc4372fccb4c", "mp_id": "mp-17728", "action_prompt": "Insert a Fe atom in the line between atoms at indices 10 and 5, and the inserted atom must be 0.66 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta12Ge4\n_chemical_formula_sum \"Ta12 Ge4\"\n_cell_length_a 5.16276376\n_cell_length_b 7.76695316\n_cell_length_c 7.766400059999999\n_cell_angle_alpha 83.6458981\n_cell_angle_beta 70.5954467\n_cell_angle_gamma 70.59385505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.34566076999999956 0.6592926 0.62922194 1.0000\n Ta Ta2 1.0 0.024967660000000155 0.6291140999999997 0.34064769 1.0000\n Ta Ta3 1.0 0.9947165599999999 0.3707534 0.6593534 1.0000\n Ta Ta4 1.0 0.6346616400000001 0.34049634999999984 0.37090256 1.0000\n Ta Ta5 1.0 0.94894242 0.02589338999999999 0.59577625 1.0000\n Ta Ta6 1.0 0.45503142999999996 0.5958602 0.97412783 1.0000\n Ta Ta7 1.0 0.025117220000000003 0.40444414 0.02595389 1.0000\n Ta Ta8 1.0 0.5706927100000002 0.9740413099999997 0.40425958 1.0000\n Ta Ta9 1.0 0.14546667000000013 0.9853505999999996 0.18257023 1.0000\n Ta Ta10 1.0 0.67205879 0.18272697999999996 0.01454288 1.0000\n Ta Ta11 1.0 0.8690127200000001 0.8175765999999997 0.98537596 1.0000\n Ta Ta12 1.0 0.31359357999999987 0.014633779999999996 0.81737063 1.0000\n Ge Ge1 1.0 0.19610179999999997 0.2636153399999999 0.31774769 1.0000\n Ge Ge2 1.0 0.4862097100000001 0.31778518999999983 0.73633924 1.0000\n Ge Ge3 1.0 0.5405479600000002 0.68213557 0.26363837 1.0000\n Ge Ge4 1.0 0.77721634 0.73627945 0.68216987 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta12Ge4Fe\n_chemical_formula_sum \"Ta12 Ge4 Fe1\"\n_cell_length_a 5.16276376\n_cell_length_b 7.76695316\n_cell_length_c 7.766400059999999\n_cell_angle_alpha 83.6458981\n_cell_angle_beta 70.5954467\n_cell_angle_gamma 70.59385505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.34566076999999956 0.6592926 0.62922194 1.0000\n Ta Ta2 1.0 0.024967660000000155 0.6291140999999997 0.34064769 1.0000\n Ta Ta3 1.0 0.9947165599999999 0.3707534 0.6593534 1.0000\n Ta Ta4 1.0 0.6346616400000001 0.34049634999999984 0.37090256 1.0000\n Ta Ta5 1.0 0.94894242 0.02589338999999999 0.59577625 1.0000\n Ta Ta6 1.0 0.45503142999999996 0.5958602 0.97412783 1.0000\n Ta Ta7 1.0 0.025117220000000003 0.40444414 0.02595389 1.0000\n Ta Ta8 1.0 0.5706927100000002 0.9740413099999997 0.40425958 1.0000\n Ta Ta9 1.0 0.14546667000000013 0.9853505999999996 0.18257023 1.0000\n Ta Ta10 1.0 0.67205879 0.18272697999999996 0.01454288 1.0000\n Ta Ta11 1.0 0.8690127200000001 0.8175765999999997 0.98537596 1.0000\n Ta Ta12 1.0 0.31359357999999987 0.014633779999999996 0.81737063 1.0000\n Ge Ge1 1.0 0.19610179999999997 0.2636153399999999 0.31774769 1.0000\n Ge Ge2 1.0 0.4862097100000001 0.31778518999999983 0.73633924 1.0000\n Ge Ge3 1.0 0.5405479600000002 0.68213557 0.26363837 1.0000\n Ge Ge4 1.0 0.77721634 0.73627945 0.68216987 1.0000\n Fe Fe1 1.0 0.7837325742600001 0.7719030215999997 0.9830588452200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad470c53-20c4-485d-aac1-cc9b682de2c6", "mp_id": "mp-1191384", "action_prompt": "Insert a Cn atom in the line between atoms at indices 2 and 19, and the inserted atom must be 1.57 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4B8H12\n_chemical_formula_sum \"Ca4 B8 H12\"\n_cell_length_a 3.639707\n_cell_length_b 3.54837387\n_cell_length_c 16.44897779\n_cell_angle_alpha 90.92026841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.524972 0.740743 0.38401 1.0000\n Ca Ca2 1.0 0.024972 0.259257 0.11598999999999998 1.0000\n Ca Ca3 1.0 0.475028 0.259257 0.61599 1.0000\n Ca Ca4 1.0 0.975028 0.740743 0.8840099999999996 1.0000\n B B1 1.0 0.05657099999999999 0.7502920000000003 0.510585 1.0000\n B B2 1.0 0.556571 0.2497080000000001 0.9894149999999999 1.0000\n B B3 1.0 0.943429 0.2497080000000001 0.48941499999999993 1.0000\n B B4 1.0 0.443429 0.7502920000000003 0.010585 1.0000\n B B5 1.0 0.5572809999999998 0.611009 0.7494299999999997 1.0000\n B B6 1.0 0.057280999999999985 0.3889910000000001 0.75057 1.0000\n B B7 1.0 0.442719 0.3889910000000001 0.25057 1.0000\n B B8 1.0 0.942719 0.611009 0.24942999999999999 1.0000\n H H1 1.0 0.537091 0.8798820000000003 0.797153 1.0000\n H H2 1.0 0.037091 0.120118 0.7028469999999998 1.0000\n H H3 1.0 0.462909 0.120118 0.202847 1.0000\n H H4 1.0 0.9629089999999999 0.8798820000000003 0.297153 1.0000\n H H5 1.0 0.370636 0.7537410000000001 0.53846 1.0000\n H H6 1.0 0.870636 0.246259 0.96154 1.0000\n H H7 1.0 0.629364 0.2462590000000001 0.46154 1.0000\n H H8 1.0 0.129364 0.7537410000000003 0.03846 1.0000\n H H9 1.0 0.404191 0.228131 0.317111 1.0000\n H H10 1.0 0.904191 0.771869 0.182889 1.0000\n H H11 1.0 0.595809 0.771869 0.682889 1.0000\n H H12 1.0 0.095809 0.228131 0.817111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4B8H12Cn\n_chemical_formula_sum \"Ca4 B8 H12 Cn1\"\n_cell_length_a 3.639707\n_cell_length_b 3.54837387\n_cell_length_c 16.44897779\n_cell_angle_alpha 90.92026841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.524972 0.740743 0.38401 1.0000\n Ca Ca2 1.0 0.024972 0.259257 0.11598999999999998 1.0000\n Ca Ca3 1.0 0.475028 0.259257 0.61599 1.0000\n Ca Ca4 1.0 0.975028 0.740743 0.8840099999999996 1.0000\n B B1 1.0 0.05657099999999999 0.7502920000000003 0.510585 1.0000\n B B2 1.0 0.556571 0.2497080000000001 0.9894149999999999 1.0000\n B B3 1.0 0.943429 0.2497080000000001 0.48941499999999993 1.0000\n B B4 1.0 0.443429 0.7502920000000003 0.010585 1.0000\n B B5 1.0 0.5572809999999998 0.611009 0.7494299999999997 1.0000\n B B6 1.0 0.057280999999999985 0.3889910000000001 0.75057 1.0000\n B B7 1.0 0.442719 0.3889910000000001 0.25057 1.0000\n B B8 1.0 0.942719 0.611009 0.24942999999999999 1.0000\n H H1 1.0 0.537091 0.8798820000000003 0.797153 1.0000\n H H2 1.0 0.037091 0.120118 0.7028469999999998 1.0000\n H H3 1.0 0.462909 0.120118 0.202847 1.0000\n H H4 1.0 0.9629089999999999 0.8798820000000003 0.297153 1.0000\n H H5 1.0 0.370636 0.7537410000000001 0.53846 1.0000\n H H6 1.0 0.870636 0.246259 0.96154 1.0000\n H H7 1.0 0.629364 0.2462590000000001 0.46154 1.0000\n H H8 1.0 0.129364 0.7537410000000003 0.03846 1.0000\n H H9 1.0 0.404191 0.228131 0.317111 1.0000\n H H10 1.0 0.904191 0.771869 0.182889 1.0000\n H H11 1.0 0.595809 0.771869 0.682889 1.0000\n H H12 1.0 0.095809 0.228131 0.817111 1.0000\n Cn Cn1 1.0 0.41937609600000003 0.3388689240000001 0.52300767 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02071ab0-ef33-48eb-ad3c-224424e80994", "mp_id": "mp-1213000", "action_prompt": "Insert a Cm atom in the line between atoms at indices 10 and 11, and the inserted atom must be 0.95 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Ag2W4O16\n_chemical_formula_sum \"Eu2 Ag2 W4 O16\"\n_cell_length_a 7.55169242\n_cell_length_b 7.551692420000001\n_cell_length_c 7.4675343\n_cell_angle_alpha 65.51367922\n_cell_angle_beta 65.51367922\n_cell_angle_gamma 94.10381862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.699172 0.300828 0.0 1.0000\n Eu Eu2 1.0 0.300828 0.6991720000000003 0.0 1.0000\n Ag Ag1 1.0 0.691568 0.691568 0.485727 1.0000\n Ag Ag2 1.0 0.30843200000000004 0.30843200000000004 0.514273 1.0000\n W W1 1.0 0.212041 0.212041 0.033042 1.0000\n W W2 1.0 0.7879590000000006 0.787959 0.966958 1.0000\n W W3 1.0 0.8362430000000001 0.1637570000000001 0.4999999999999999 1.0000\n W W4 1.0 0.163757 0.836243 0.4999999999999999 1.0000\n O O1 1.0 0.345994 0.09990500000000006 0.245527 1.0000\n O O2 1.0 0.654006 0.900095 0.7544729999999998 1.0000\n O O3 1.0 0.9000950000000001 0.654006 0.7544729999999998 1.0000\n O O4 1.0 0.09990500000000001 0.345994 0.245527 1.0000\n O O5 1.0 0.684212 0.214543 0.36011599999999994 1.0000\n O O6 1.0 0.315788 0.785457 0.639884 1.0000\n O O7 1.0 0.785457 0.31578799999999996 0.639884 1.0000\n O O8 1.0 0.21454300000000004 0.684212 0.36011599999999994 1.0000\n O O9 1.0 0.699796 0.9525310000000003 0.085463 1.0000\n O O10 1.0 0.3002040000000001 0.04746900000000009 0.9145369999999999 1.0000\n O O11 1.0 0.04746900000000006 0.3002040000000001 0.9145369999999999 1.0000\n O O12 1.0 0.952531 0.699796 0.085463 1.0000\n O O13 1.0 0.978055 0.978055 0.342996 1.0000\n O O14 1.0 0.02194499999999999 0.021944999999999996 0.657004 1.0000\n O O15 1.0 0.5585800000000002 0.5585800000000003 0.137452 1.0000\n O O16 1.0 0.4414199999999999 0.44142000000000015 0.862548 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Ag2W4O16Cm\n_chemical_formula_sum \"Eu2 Ag2 W4 O16 Cm1\"\n_cell_length_a 7.55169242\n_cell_length_b 7.551692420000001\n_cell_length_c 7.4675343\n_cell_angle_alpha 65.51367922\n_cell_angle_beta 65.51367922\n_cell_angle_gamma 94.10381862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.699172 0.300828 0.0 1.0000\n Eu Eu2 1.0 0.300828 0.6991720000000003 0.0 1.0000\n Ag Ag1 1.0 0.691568 0.691568 0.485727 1.0000\n Ag Ag2 1.0 0.30843200000000004 0.30843200000000004 0.514273 1.0000\n W W1 1.0 0.212041 0.212041 0.033042 1.0000\n W W2 1.0 0.7879590000000006 0.787959 0.966958 1.0000\n W W3 1.0 0.8362430000000001 0.1637570000000001 0.4999999999999999 1.0000\n W W4 1.0 0.163757 0.836243 0.4999999999999999 1.0000\n O O1 1.0 0.345994 0.09990500000000006 0.245527 1.0000\n O O2 1.0 0.654006 0.900095 0.7544729999999998 1.0000\n O O3 1.0 0.9000950000000001 0.654006 0.7544729999999998 1.0000\n O O4 1.0 0.09990500000000001 0.345994 0.245527 1.0000\n O O5 1.0 0.684212 0.214543 0.36011599999999994 1.0000\n O O6 1.0 0.315788 0.785457 0.639884 1.0000\n O O7 1.0 0.785457 0.31578799999999996 0.639884 1.0000\n O O8 1.0 0.21454300000000004 0.684212 0.36011599999999994 1.0000\n O O9 1.0 0.699796 0.9525310000000003 0.085463 1.0000\n O O10 1.0 0.3002040000000001 0.04746900000000009 0.9145369999999999 1.0000\n O O11 1.0 0.04746900000000006 0.3002040000000001 0.9145369999999999 1.0000\n O O12 1.0 0.952531 0.699796 0.085463 1.0000\n O O13 1.0 0.978055 0.978055 0.342996 1.0000\n O O14 1.0 0.02194499999999999 0.021944999999999996 0.657004 1.0000\n O O15 1.0 0.5585800000000002 0.5585800000000003 0.137452 1.0000\n O O16 1.0 0.4414199999999999 0.44142000000000015 0.862548 1.0000\n Cm Cm1 1.0 0.81527486 0.621356728 0.7005247239999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec424526-74f3-4979-816a-001609f36ad5", "mp_id": "mp-989551", "action_prompt": "Insert a Cf atom in the line between atoms at indices 0 and 7, and the inserted atom must be 1.76 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiTl2InF6\n_chemical_formula_sum \"Li1 Tl2 In1 F6\"\n_cell_length_a 6.05849797\n_cell_length_b 6.05849797\n_cell_length_c 6.05849797\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Tl Tl1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Tl Tl2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.2478039999999999 0.7521960000000001 0.7521959999999999 1.0000\n F F2 1.0 0.247804 0.752196 0.247804 1.0000\n F F3 1.0 0.752196 0.24780400000000008 0.7521959999999999 1.0000\n F F4 1.0 0.7521960000000001 0.752196 0.247804 1.0000\n F F5 1.0 0.24780400000000002 0.24780400000000008 0.7521959999999999 1.0000\n F F6 1.0 0.752196 0.247804 0.247804 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiTl2InF6Cf\n_chemical_formula_sum \"Li1 Tl2 In1 F6 Cf1\"\n_cell_length_a 6.05849797\n_cell_length_b 6.05849797\n_cell_length_c 6.05849797\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Tl Tl1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Tl Tl2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.2478039999999999 0.7521960000000001 0.7521959999999999 1.0000\n F F2 1.0 0.247804 0.752196 0.247804 1.0000\n F F3 1.0 0.752196 0.24780400000000008 0.7521959999999999 1.0000\n F F4 1.0 0.7521960000000001 0.752196 0.247804 1.0000\n F F5 1.0 0.24780400000000002 0.24780400000000008 0.7521959999999999 1.0000\n F F6 1.0 0.752196 0.247804 0.247804 1.0000\n Cf Cf1 1.0 0.7052875440000003 0.7052875439999999 0.29471245599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a8d3390-d89b-4737-b295-83b90df5383d", "mp_id": "mp-779858", "action_prompt": "Insert a Hs atom in the line between atoms at indices 8 and 12, and the inserted atom must be 2.67 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm12Nb4O28\n_chemical_formula_sum \"Sm12 Nb4 O28\"\n_cell_length_a 7.6038\n_cell_length_b 7.722814\n_cell_length_c 10.832305\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.014755 0.798252 0.25 1.0000\n Sm Sm2 1.0 0.2499399999999999 0.9627220000000003 0.522747 1.0000\n Sm Sm3 1.0 0.2499399999999999 0.9627220000000003 0.9772529999999999 1.0000\n Sm Sm4 1.0 0.25005999999999984 0.462722 0.022746999999999996 1.0000\n Sm Sm5 1.0 0.25005999999999984 0.462722 0.4772529999999999 1.0000\n Sm Sm6 1.0 0.4852449999999998 0.2982520000000002 0.75 1.0000\n Sm Sm7 1.0 0.5147549999999996 0.7017480000000001 0.25 1.0000\n Sm Sm8 1.0 0.7499399999999998 0.537278 0.522747 1.0000\n Sm Sm9 1.0 0.7499399999999998 0.537278 0.9772529999999999 1.0000\n Sm Sm10 1.0 0.75006 0.037278 0.022746999999999996 1.0000\n Sm Sm11 1.0 0.75006 0.037278 0.4772529999999999 1.0000\n Sm Sm12 1.0 0.9852449999999997 0.2017480000000001 0.75 1.0000\n Nb Nb1 1.0 0.9957479999999996 0.746365 0.75 1.0000\n Nb Nb2 1.0 0.504252 0.246365 0.25 1.0000\n Nb Nb3 1.0 0.49574799999999986 0.7536350000000004 0.75 1.0000\n Nb Nb4 1.0 0.004252 0.25363500000000017 0.25 1.0000\n O O1 1.0 0.03623499999999998 0.04879000000000002 0.125758 1.0000\n O O2 1.0 0.03623499999999998 0.04879000000000002 0.374242 1.0000\n O O3 1.0 0.04084099999999998 0.591679 0.611832 1.0000\n O O4 1.0 0.04084099999999998 0.591679 0.888168 1.0000\n O O5 1.0 0.2483249999999999 0.331798 0.25 1.0000\n O O6 1.0 0.256885 0.7316120000000004 0.11659299999999999 1.0000\n O O7 1.0 0.256885 0.7316120000000004 0.383407 1.0000\n O O8 1.0 0.24311499999999997 0.2316120000000001 0.6165929999999998 1.0000\n O O9 1.0 0.24311499999999997 0.2316120000000001 0.883407 1.0000\n O O10 1.0 0.251675 0.831798 0.75 1.0000\n O O11 1.0 0.4591589999999998 0.09167900000000004 0.11183199999999997 1.0000\n O O12 1.0 0.4591589999999998 0.09167900000000004 0.3881679999999999 1.0000\n O O13 1.0 0.4637649999999998 0.54879 0.625758 1.0000\n O O14 1.0 0.4637649999999998 0.54879 0.874242 1.0000\n O O15 1.0 0.536235 0.45121000000000017 0.125758 1.0000\n O O16 1.0 0.536235 0.45121000000000017 0.374242 1.0000\n O O17 1.0 0.540841 0.9083210000000004 0.611832 1.0000\n O O18 1.0 0.540841 0.9083210000000004 0.888168 1.0000\n O O19 1.0 0.7483249999999999 0.168202 0.25 1.0000\n O O20 1.0 0.7568849999999997 0.768388 0.11659299999999999 1.0000\n O O21 1.0 0.7568849999999997 0.768388 0.383407 1.0000\n O O22 1.0 0.7431149999999996 0.26838800000000007 0.6165929999999998 1.0000\n O O23 1.0 0.7431149999999996 0.26838800000000007 0.883407 1.0000\n O O24 1.0 0.751675 0.6682020000000003 0.75 1.0000\n O O25 1.0 0.9591589999999999 0.40832100000000016 0.11183199999999997 1.0000\n O O26 1.0 0.9591589999999999 0.40832100000000016 0.3881679999999999 1.0000\n O O27 1.0 0.9637649999999996 0.9512100000000001 0.625758 1.0000\n O O28 1.0 0.9637649999999996 0.9512100000000001 0.874242 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm12Nb4O28Hs\n_chemical_formula_sum \"Sm12 Nb4 O28 Hs1\"\n_cell_length_a 7.6038\n_cell_length_b 7.722814\n_cell_length_c 10.832305\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.014755 0.798252 0.25 1.0000\n Sm Sm2 1.0 0.2499399999999999 0.9627220000000003 0.522747 1.0000\n Sm Sm3 1.0 0.2499399999999999 0.9627220000000003 0.9772529999999999 1.0000\n Sm Sm4 1.0 0.25005999999999984 0.462722 0.022746999999999996 1.0000\n Sm Sm5 1.0 0.25005999999999984 0.462722 0.4772529999999999 1.0000\n Sm Sm6 1.0 0.4852449999999998 0.2982520000000002 0.75 1.0000\n Sm Sm7 1.0 0.5147549999999996 0.7017480000000001 0.25 1.0000\n Sm Sm8 1.0 0.7499399999999998 0.537278 0.522747 1.0000\n Sm Sm9 1.0 0.7499399999999998 0.537278 0.9772529999999999 1.0000\n Sm Sm10 1.0 0.75006 0.037278 0.022746999999999996 1.0000\n Sm Sm11 1.0 0.75006 0.037278 0.4772529999999999 1.0000\n Sm Sm12 1.0 0.9852449999999997 0.2017480000000001 0.75 1.0000\n Nb Nb1 1.0 0.9957479999999996 0.746365 0.75 1.0000\n Nb Nb2 1.0 0.504252 0.246365 0.25 1.0000\n Nb Nb3 1.0 0.49574799999999986 0.7536350000000004 0.75 1.0000\n Nb Nb4 1.0 0.004252 0.25363500000000017 0.25 1.0000\n O O1 1.0 0.03623499999999998 0.04879000000000002 0.125758 1.0000\n O O2 1.0 0.03623499999999998 0.04879000000000002 0.374242 1.0000\n O O3 1.0 0.04084099999999998 0.591679 0.611832 1.0000\n O O4 1.0 0.04084099999999998 0.591679 0.888168 1.0000\n O O5 1.0 0.2483249999999999 0.331798 0.25 1.0000\n O O6 1.0 0.256885 0.7316120000000004 0.11659299999999999 1.0000\n O O7 1.0 0.256885 0.7316120000000004 0.383407 1.0000\n O O8 1.0 0.24311499999999997 0.2316120000000001 0.6165929999999998 1.0000\n O O9 1.0 0.24311499999999997 0.2316120000000001 0.883407 1.0000\n O O10 1.0 0.251675 0.831798 0.75 1.0000\n O O11 1.0 0.4591589999999998 0.09167900000000004 0.11183199999999997 1.0000\n O O12 1.0 0.4591589999999998 0.09167900000000004 0.3881679999999999 1.0000\n O O13 1.0 0.4637649999999998 0.54879 0.625758 1.0000\n O O14 1.0 0.4637649999999998 0.54879 0.874242 1.0000\n O O15 1.0 0.536235 0.45121000000000017 0.125758 1.0000\n O O16 1.0 0.536235 0.45121000000000017 0.374242 1.0000\n O O17 1.0 0.540841 0.9083210000000004 0.611832 1.0000\n O O18 1.0 0.540841 0.9083210000000004 0.888168 1.0000\n O O19 1.0 0.7483249999999999 0.168202 0.25 1.0000\n O O20 1.0 0.7568849999999997 0.768388 0.11659299999999999 1.0000\n O O21 1.0 0.7568849999999997 0.768388 0.383407 1.0000\n O O22 1.0 0.7431149999999996 0.26838800000000007 0.6165929999999998 1.0000\n O O23 1.0 0.7431149999999996 0.26838800000000007 0.883407 1.0000\n O O24 1.0 0.751675 0.6682020000000003 0.75 1.0000\n O O25 1.0 0.9591589999999999 0.40832100000000016 0.11183199999999997 1.0000\n O O26 1.0 0.9591589999999999 0.40832100000000016 0.3881679999999999 1.0000\n O O27 1.0 0.9637649999999996 0.9512100000000001 0.625758 1.0000\n O O28 1.0 0.9637649999999996 0.9512100000000001 0.874242 1.0000\n Hs Hs1 1.0 0.9384747359999996 0.6976477289999999 0.8029499489999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22d26b2f-168f-4837-86b8-61ba8aaa3ebd", "mp_id": "mp-1022594", "action_prompt": "Insert a Sn atom in the line between atoms at indices 8 and 0, and the inserted atom must be 4.06 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Zn2Ga2\n_chemical_formula_sum \"Mg12 Zn2 Ga2\"\n_cell_length_a 4.935307\n_cell_length_b 6.310967\n_cell_length_c 10.63879\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.249956 0.583906 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.7500440000000003 0.583906 1.0000\n Mg Mg3 1.0 0.0 0.25105 0.4137680000000001 1.0000\n Mg Mg4 1.0 0.0 0.74895 0.4137680000000001 1.0000\n Mg Mg5 1.0 0.0 0.0 0.669537 1.0000\n Mg Mg6 1.0 0.0 0.0 0.168852 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.749956 0.083906 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.250044 0.083906 1.0000\n Mg Mg9 1.0 0.0 0.7510500000000001 0.913768 1.0000\n Mg Mg10 1.0 0.0 0.24895 0.913768 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.169537 1.0000\n Mg Mg12 1.0 0.0 0.49999999999999994 0.6688520000000001 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.833091 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.49999999999999994 0.3330910000000001 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.0 0.333175 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.49999999999999994 0.8331750000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Zn2Ga2Sn\n_chemical_formula_sum \"Mg12 Zn2 Ga2 Sn1\"\n_cell_length_a 4.935307\n_cell_length_b 6.310967\n_cell_length_c 10.63879\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.249956 0.583906 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.7500440000000003 0.583906 1.0000\n Mg Mg3 1.0 0.0 0.25105 0.4137680000000001 1.0000\n Mg Mg4 1.0 0.0 0.74895 0.4137680000000001 1.0000\n Mg Mg5 1.0 0.0 0.0 0.669537 1.0000\n Mg Mg6 1.0 0.0 0.0 0.168852 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.749956 0.083906 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.250044 0.083906 1.0000\n Mg Mg9 1.0 0.0 0.7510500000000001 0.913768 1.0000\n Mg Mg10 1.0 0.0 0.24895 0.913768 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.169537 1.0000\n Mg Mg12 1.0 0.0 0.49999999999999994 0.6688520000000001 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.833091 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.49999999999999994 0.3330910000000001 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.0 0.333175 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.49999999999999994 0.8331750000000001 1.0000\n Sn Sn1 1.0 0.3804999999999999 0.36971746600000005 0.662743018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de967912-c0ec-445d-bcea-ba54495de3e9", "mp_id": "mp-2226940", "action_prompt": "Insert a Fl atom in the line between atoms at indices 8 and 14, and the inserted atom must be 2.07 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgZn2Ni4O8\n_chemical_formula_sum \"Mg1 Zn2 Ni4 O8\"\n_cell_length_a 6.24496673\n_cell_length_b 5.848643550000001\n_cell_length_c 5.85074879\n_cell_angle_alpha 59.87032730000001\n_cell_angle_beta 61.83354084\n_cell_angle_gamma 61.98039920000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.625238 0.12412800000000002 0.12309299999999997 1.0000\n Zn Zn1 1.0 0.08806600000000007 0.971282 0.972445 1.0000\n Zn Zn2 1.0 0.12389499999999999 0.6256350000000002 0.6266889999999999 1.0000\n Ni Ni1 1.0 0.16557800000000003 0.279845 0.284218 1.0000\n Ni Ni2 1.0 0.6236279999999997 0.1253740000000001 0.6244119999999999 1.0000\n Ni Ni3 1.0 0.623584 0.625083 0.124497 1.0000\n Ni Ni4 1.0 0.6234669999999999 0.624364 0.623999 1.0000\n O O1 1.0 0.391443 0.368978 0.36938899999999997 1.0000\n O O2 1.0 0.38591099999999995 0.370804 0.8736459999999999 1.0000\n O O3 1.0 0.3869290000000001 0.872828 0.371145 1.0000\n O O4 1.0 0.8024219999999995 0.398312 0.394961 1.0000\n O O5 1.0 0.44524099999999983 0.8509780000000001 0.851976 1.0000\n O O6 1.0 0.860454 0.38061199999999995 0.875819 1.0000\n O O7 1.0 0.8601550000000001 0.8770349999999998 0.380476 1.0000\n O O8 1.0 0.8585739999999998 0.879741 0.878235 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgZn2Ni4O8Fl\n_chemical_formula_sum \"Mg1 Zn2 Ni4 O8 Fl1\"\n_cell_length_a 6.24496673\n_cell_length_b 5.848643550000001\n_cell_length_c 5.85074879\n_cell_angle_alpha 59.87032730000001\n_cell_angle_beta 61.83354084\n_cell_angle_gamma 61.98039920000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.625238 0.12412800000000002 0.12309299999999997 1.0000\n Zn Zn1 1.0 0.08806600000000007 0.971282 0.972445 1.0000\n Zn Zn2 1.0 0.12389499999999999 0.6256350000000002 0.6266889999999999 1.0000\n Ni Ni1 1.0 0.16557800000000003 0.279845 0.284218 1.0000\n Ni Ni2 1.0 0.6236279999999997 0.1253740000000001 0.6244119999999999 1.0000\n Ni Ni3 1.0 0.623584 0.625083 0.124497 1.0000\n Ni Ni4 1.0 0.6234669999999999 0.624364 0.623999 1.0000\n O O1 1.0 0.391443 0.368978 0.36938899999999997 1.0000\n O O2 1.0 0.38591099999999995 0.370804 0.8736459999999999 1.0000\n O O3 1.0 0.3869290000000001 0.872828 0.371145 1.0000\n O O4 1.0 0.8024219999999995 0.398312 0.394961 1.0000\n O O5 1.0 0.44524099999999983 0.8509780000000001 0.851976 1.0000\n O O6 1.0 0.860454 0.38061199999999995 0.875819 1.0000\n O O7 1.0 0.8601550000000001 0.8770349999999998 0.380476 1.0000\n O O8 1.0 0.8585739999999998 0.879741 0.878235 1.0000\n Fl Fl1 1.0 0.5782848410000001 0.5779413589999999 0.875513723 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22981b2e-d592-4fda-99a6-20e094132cbe", "mp_id": "mp-1226097", "action_prompt": "Insert a S atom in the line between atoms at indices 17 and 14, and the inserted atom must be 1.15 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr6Co2CuSe12\n_chemical_formula_sum \"Cr6 Co2 Cu1 Se12\"\n_cell_length_a 6.6299315\n_cell_length_b 6.6299315\n_cell_length_c 17.09676531\n_cell_angle_alpha 78.33097976\n_cell_angle_beta 78.33097976\n_cell_angle_gamma 32.12505987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.5009270000000001 0.500927 0.24080099999999996 1.0000\n Cr Cr2 1.0 0.16657500000000006 0.166575 0.573127 1.0000\n Cr Cr3 1.0 0.8334849999999993 0.8334850000000003 0.9069610000000004 1.0000\n Cr Cr4 1.0 0.16651499999999997 0.16651500000000005 0.093039 1.0000\n Cr Cr5 1.0 0.8334249999999996 0.8334250000000003 0.426873 1.0000\n Cr Cr6 1.0 0.49907300000000004 0.499073 0.759199 1.0000\n Co Co1 1.0 0.6667189999999998 0.666719 0.333755 1.0000\n Co Co2 1.0 0.33328099999999994 0.333281 0.666245 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.30383200000000005 0.30383200000000005 0.324496 1.0000\n Se Se2 1.0 0.9697599999999996 0.9697600000000001 0.656332 1.0000\n Se Se3 1.0 0.6448839999999999 0.6448840000000006 0.992964 1.0000\n Se Se4 1.0 0.35511599999999993 0.355116 0.007036 1.0000\n Se Se5 1.0 0.030239999999999993 0.030240000000000003 0.343668 1.0000\n Se Se6 1.0 0.6961679999999999 0.6961680000000001 0.6755040000000002 1.0000\n Se Se7 1.0 0.9672179999999998 0.9672180000000004 0.151764 1.0000\n Se Se8 1.0 0.6347819999999997 0.6347820000000003 0.481115 1.0000\n Se Se9 1.0 0.3015340000000001 0.301534 0.814182 1.0000\n Se Se10 1.0 0.698466 0.698466 0.185818 1.0000\n Se Se11 1.0 0.365218 0.36521800000000004 0.518885 1.0000\n Se Se12 1.0 0.03278199999999996 0.03278200000000003 0.848236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr6Co2CuSe12S\n_chemical_formula_sum \"Cr6 Co2 Cu1 Se12 S1\"\n_cell_length_a 6.6299315\n_cell_length_b 6.6299315\n_cell_length_c 17.09676531\n_cell_angle_alpha 78.33097976\n_cell_angle_beta 78.33097976\n_cell_angle_gamma 32.12505987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.5009270000000001 0.500927 0.24080099999999996 1.0000\n Cr Cr2 1.0 0.16657500000000006 0.166575 0.573127 1.0000\n Cr Cr3 1.0 0.8334849999999993 0.8334850000000003 0.9069610000000004 1.0000\n Cr Cr4 1.0 0.16651499999999997 0.16651500000000005 0.093039 1.0000\n Cr Cr5 1.0 0.8334249999999996 0.8334250000000003 0.426873 1.0000\n Cr Cr6 1.0 0.49907300000000004 0.499073 0.759199 1.0000\n Co Co1 1.0 0.6667189999999998 0.666719 0.333755 1.0000\n Co Co2 1.0 0.33328099999999994 0.333281 0.666245 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.30383200000000005 0.30383200000000005 0.324496 1.0000\n Se Se2 1.0 0.9697599999999996 0.9697600000000001 0.656332 1.0000\n Se Se3 1.0 0.6448839999999999 0.6448840000000006 0.992964 1.0000\n Se Se4 1.0 0.35511599999999993 0.355116 0.007036 1.0000\n Se Se5 1.0 0.030239999999999993 0.030240000000000003 0.343668 1.0000\n Se Se6 1.0 0.6961679999999999 0.6961680000000001 0.6755040000000002 1.0000\n Se Se7 1.0 0.9672179999999998 0.9672180000000004 0.151764 1.0000\n Se Se8 1.0 0.6347819999999997 0.6347820000000003 0.481115 1.0000\n Se Se9 1.0 0.3015340000000001 0.301534 0.814182 1.0000\n Se Se10 1.0 0.698466 0.698466 0.185818 1.0000\n Se Se11 1.0 0.365218 0.36521800000000004 0.518885 1.0000\n Se Se12 1.0 0.03278199999999996 0.03278200000000003 0.848236 1.0000\n S S1 1.0 0.391115918 0.3911159180000001 0.782702094 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a7c65aa-e861-4775-8fd5-491f469da60c", "mp_id": "mp-1523289", "action_prompt": "Insert a Np atom in the line between atoms at indices 2 and 10, and the inserted atom must be 3.76 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaSn4O12\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaSn4O12Np\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12 Np1\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n Np Np1 1.0 0.7131946672499999 0.6134195457000001 0.7546739094 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68654ac5-1d27-41ad-828f-5b0727755315", "mp_id": "mp-1206898", "action_prompt": "Insert a Co atom in the line between atoms at indices 9 and 4, and the inserted atom must be 0.52 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4In2Ge4\n_chemical_formula_sum \"Y4 In2 Ge4\"\n_cell_length_a 4.164073\n_cell_length_b 7.434116\n_cell_length_c 7.434116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4999999999999999 0.17914 0.67914 1.0000\n Y Y2 1.0 0.4999999999999999 0.82086 0.32086 1.0000\n Y Y3 1.0 0.4999999999999999 0.32086 0.17914 1.0000\n Y Y4 1.0 0.4999999999999999 0.67914 0.82086 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.0 0.62113 0.12112999999999996 1.0000\n Ge Ge2 1.0 0.0 0.37887 0.8788699999999997 1.0000\n Ge Ge3 1.0 0.0 0.8788699999999997 0.62113 1.0000\n Ge Ge4 1.0 0.0 0.12112999999999996 0.37887 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4In2Ge4Co\n_chemical_formula_sum \"Y4 In2 Ge4 Co1\"\n_cell_length_a 4.164073\n_cell_length_b 7.434116\n_cell_length_c 7.434116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4999999999999999 0.17914 0.67914 1.0000\n Y Y2 1.0 0.4999999999999999 0.82086 0.32086 1.0000\n Y Y3 1.0 0.4999999999999999 0.32086 0.17914 1.0000\n Y Y4 1.0 0.4999999999999999 0.67914 0.82086 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.0 0.62113 0.12112999999999996 1.0000\n Ge Ge2 1.0 0.0 0.37887 0.8788699999999997 1.0000\n Ge Ge3 1.0 0.0 0.8788699999999997 0.62113 1.0000\n Ge Ge4 1.0 0.0 0.12112999999999996 0.37887 1.0000\n Co Co1 1.0 0.0 0.09981111999999996 0.31218888 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9c309bc-a090-4a80-b78d-d2963ed50344", "mp_id": "mp-1214060", "action_prompt": "Insert a No atom in the line between atoms at indices 1 and 18, and the inserted atom must be 1.95 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mg10P6H2C2O32\n_chemical_formula_sum \"Ca2 Mg10 P6 H2 C2 O32\"\n_cell_length_a 6.385735\n_cell_length_b 8.7735602\n_cell_length_c 10.933108059999999\n_cell_angle_alpha 94.93399089\n_cell_angle_beta 100.99475019\n_cell_angle_gamma 93.15584246999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.12248600000000008 0.3176999999999999 0.561677 1.0000\n Ca Ca2 1.0 0.8775140000000001 0.6823 0.438323 1.0000\n Mg Mg1 1.0 0.090505 0.818711 0.169743 1.0000\n Mg Mg2 1.0 0.9094950000000003 0.18128900000000003 0.830257 1.0000\n Mg Mg3 1.0 0.326219 0.527028 0.11349999999999999 1.0000\n Mg Mg4 1.0 0.6737810000000001 0.47297200000000006 0.8865 1.0000\n Mg Mg5 1.0 0.31075200000000003 0.03600600000000001 0.40042300000000003 1.0000\n Mg Mg6 1.0 0.689248 0.9639940000000001 0.599577 1.0000\n Mg Mg7 1.0 0.586503 0.35230500000000003 0.317251 1.0000\n Mg Mg8 1.0 0.41349700000000017 0.647695 0.682749 1.0000\n Mg Mg9 1.0 0.6747280000000001 0.136202 0.047684 1.0000\n Mg Mg10 1.0 0.3252720000000001 0.8637980000000001 0.9523159999999999 1.0000\n P P1 1.0 0.7995120000000002 0.032694 0.329805 1.0000\n P P2 1.0 0.20048800000000006 0.967306 0.670195 1.0000\n P P3 1.0 0.214748 0.156778 0.108764 1.0000\n P P4 1.0 0.785252 0.8432220000000001 0.891236 1.0000\n P P5 1.0 0.369446 0.669459 0.42544 1.0000\n P P6 1.0 0.630554 0.330541 0.57456 1.0000\n H H1 1.0 0.5092330000000002 0.788439 0.163815 1.0000\n H H2 1.0 0.4907670000000002 0.21156099999999997 0.8361849999999998 1.0000\n C C1 1.0 0.15252900000000003 0.48235100000000003 0.836412 1.0000\n C C2 1.0 0.8474710000000003 0.517649 0.163588 1.0000\n O O1 1.0 0.009466999999999979 0.11060699999999998 0.41220399999999996 1.0000\n O O2 1.0 0.990533 0.8893930000000001 0.587796 1.0000\n O O3 1.0 0.438754 0.266811 0.46507 1.0000\n O O4 1.0 0.5612460000000001 0.733189 0.53493 1.0000\n O O5 1.0 0.367053 0.003299000000000006 0.588097 1.0000\n O O6 1.0 0.632947 0.996701 0.411903 1.0000\n O O7 1.0 0.324977 0.31457 0.171335 1.0000\n O O8 1.0 0.675023 0.68543 0.828665 1.0000\n O O9 1.0 0.2394620000000001 0.795607 0.362834 1.0000\n O O10 1.0 0.7605380000000002 0.20439299999999996 0.637166 1.0000\n O O11 1.0 0.21923200000000004 0.579167 0.495799 1.0000\n O O12 1.0 0.780768 0.420833 0.504201 1.0000\n O O13 1.0 0.463282 0.571925 0.327521 1.0000\n O O14 1.0 0.536718 0.428075 0.672479 1.0000\n O O15 1.0 0.7035350000000001 0.150223 0.238021 1.0000\n O O16 1.0 0.29646500000000003 0.849777 0.7619789999999999 1.0000\n O O17 1.0 0.6765 0.49265900000000007 0.077667 1.0000\n O O18 1.0 0.32350000000000007 0.507341 0.922333 1.0000\n O O19 1.0 0.16198700000000002 0.123197 0.738517 1.0000\n O O20 1.0 0.838013 0.876803 0.261483 1.0000\n O O21 1.0 0.206511 0.046754 0.211084 1.0000\n O O22 1.0 0.793489 0.953246 0.788916 1.0000\n O O23 1.0 0.020125 0.582422 0.138309 1.0000\n O O24 1.0 0.9798750000000004 0.417578 0.861691 1.0000\n O O25 1.0 0.36920600000000003 0.754932 0.112372 1.0000\n O O26 1.0 0.630794 0.24506800000000004 0.887628 1.0000\n O O27 1.0 0.1568570000000001 0.518507 0.725297 1.0000\n O O28 1.0 0.843143 0.481493 0.274703 1.0000\n O O29 1.0 0.348684 0.089842 0.01607 1.0000\n O O30 1.0 0.6513160000000002 0.910158 0.983931 1.0000\n O O31 1.0 0.98843 0.176098 0.032803 1.0000\n O O32 1.0 0.011570000000000009 0.8239020000000001 0.967197 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mg10P6H2C2O32No\n_chemical_formula_sum \"Ca2 Mg10 P6 H2 C2 O32 No1\"\n_cell_length_a 6.385735\n_cell_length_b 8.7735602\n_cell_length_c 10.933108059999999\n_cell_angle_alpha 94.93399089\n_cell_angle_beta 100.99475019\n_cell_angle_gamma 93.15584246999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.12248600000000008 0.3176999999999999 0.561677 1.0000\n Ca Ca2 1.0 0.8775140000000001 0.6823 0.438323 1.0000\n Mg Mg1 1.0 0.090505 0.818711 0.169743 1.0000\n Mg Mg2 1.0 0.9094950000000003 0.18128900000000003 0.830257 1.0000\n Mg Mg3 1.0 0.326219 0.527028 0.11349999999999999 1.0000\n Mg Mg4 1.0 0.6737810000000001 0.47297200000000006 0.8865 1.0000\n Mg Mg5 1.0 0.31075200000000003 0.03600600000000001 0.40042300000000003 1.0000\n Mg Mg6 1.0 0.689248 0.9639940000000001 0.599577 1.0000\n Mg Mg7 1.0 0.586503 0.35230500000000003 0.317251 1.0000\n Mg Mg8 1.0 0.41349700000000017 0.647695 0.682749 1.0000\n Mg Mg9 1.0 0.6747280000000001 0.136202 0.047684 1.0000\n Mg Mg10 1.0 0.3252720000000001 0.8637980000000001 0.9523159999999999 1.0000\n P P1 1.0 0.7995120000000002 0.032694 0.329805 1.0000\n P P2 1.0 0.20048800000000006 0.967306 0.670195 1.0000\n P P3 1.0 0.214748 0.156778 0.108764 1.0000\n P P4 1.0 0.785252 0.8432220000000001 0.891236 1.0000\n P P5 1.0 0.369446 0.669459 0.42544 1.0000\n P P6 1.0 0.630554 0.330541 0.57456 1.0000\n H H1 1.0 0.5092330000000002 0.788439 0.163815 1.0000\n H H2 1.0 0.4907670000000002 0.21156099999999997 0.8361849999999998 1.0000\n C C1 1.0 0.15252900000000003 0.48235100000000003 0.836412 1.0000\n C C2 1.0 0.8474710000000003 0.517649 0.163588 1.0000\n O O1 1.0 0.009466999999999979 0.11060699999999998 0.41220399999999996 1.0000\n O O2 1.0 0.990533 0.8893930000000001 0.587796 1.0000\n O O3 1.0 0.438754 0.266811 0.46507 1.0000\n O O4 1.0 0.5612460000000001 0.733189 0.53493 1.0000\n O O5 1.0 0.367053 0.003299000000000006 0.588097 1.0000\n O O6 1.0 0.632947 0.996701 0.411903 1.0000\n O O7 1.0 0.324977 0.31457 0.171335 1.0000\n O O8 1.0 0.675023 0.68543 0.828665 1.0000\n O O9 1.0 0.2394620000000001 0.795607 0.362834 1.0000\n O O10 1.0 0.7605380000000002 0.20439299999999996 0.637166 1.0000\n O O11 1.0 0.21923200000000004 0.579167 0.495799 1.0000\n O O12 1.0 0.780768 0.420833 0.504201 1.0000\n O O13 1.0 0.463282 0.571925 0.327521 1.0000\n O O14 1.0 0.536718 0.428075 0.672479 1.0000\n O O15 1.0 0.7035350000000001 0.150223 0.238021 1.0000\n O O16 1.0 0.29646500000000003 0.849777 0.7619789999999999 1.0000\n O O17 1.0 0.6765 0.49265900000000007 0.077667 1.0000\n O O18 1.0 0.32350000000000007 0.507341 0.922333 1.0000\n O O19 1.0 0.16198700000000002 0.123197 0.738517 1.0000\n O O20 1.0 0.838013 0.876803 0.261483 1.0000\n O O21 1.0 0.206511 0.046754 0.211084 1.0000\n O O22 1.0 0.793489 0.953246 0.788916 1.0000\n O O23 1.0 0.020125 0.582422 0.138309 1.0000\n O O24 1.0 0.9798750000000004 0.417578 0.861691 1.0000\n O O25 1.0 0.36920600000000003 0.754932 0.112372 1.0000\n O O26 1.0 0.630794 0.24506800000000004 0.887628 1.0000\n O O27 1.0 0.1568570000000001 0.518507 0.725297 1.0000\n O O28 1.0 0.843143 0.481493 0.274703 1.0000\n O O29 1.0 0.348684 0.089842 0.01607 1.0000\n O O30 1.0 0.6513160000000002 0.910158 0.983931 1.0000\n O O31 1.0 0.98843 0.176098 0.032803 1.0000\n O O32 1.0 0.011570000000000009 0.8239020000000001 0.967197 1.0000\n No No1 1.0 0.6812202270000001 0.7388720870000001 0.29201023600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13ec526a-f3e5-404d-894b-52189abbdcef", "mp_id": "mp-558681", "action_prompt": "Insert a Sb atom in the line between atoms at indices 10 and 22, and the inserted atom must be 0.40 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8Cl8O8F16\n_chemical_formula_sum \"P8 Cl8 O8 F16\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8Cl8O8F16Sb\n_chemical_formula_sum \"P8 Cl8 O8 F16 Sb1\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n Sb Sb1 1.0 0.7499999999999999 0.1344496889 0.5199313582499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfeeb35b-b61e-4dba-8d36-ac3c41fd03c8", "mp_id": "mp-1196193", "action_prompt": "Insert a Li atom in the line between atoms at indices 44 and 30, and the inserted atom must be 1.65 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural FeSn4H24C8Se10N2\n_chemical_formula_sum \"Fe1 Sn4 H24 C8 Se10 N2\"\n_cell_length_a 11.01614547\n_cell_length_b 11.01614547\n_cell_length_c 11.01614547\n_cell_angle_alpha 123.33029273\n_cell_angle_beta 123.33029273\n_cell_angle_gamma 84.3224831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4044200000000001 0.653 0.37710500000000013 1.0000\n Sn Sn2 1.0 0.275896 0.02731499999999998 0.622895 1.0000\n Sn Sn3 1.0 0.347 0.724104 0.751419 1.0000\n Sn Sn4 1.0 0.9726850000000002 0.59558 0.24858100000000008 1.0000\n H H1 1.0 0.956396 0.426762 0.701332 1.0000\n H H2 1.0 0.7254300000000005 0.25506300000000004 0.29866800000000004 1.0000\n H H3 1.0 0.573238 0.27457 0.529634 1.0000\n H H4 1.0 0.744937 0.04360400000000002 0.47036600000000006 1.0000\n H H5 1.0 0.7908760000000005 0.47452600000000006 0.5820780000000001 1.0000\n H H6 1.0 0.892448 0.208798 0.417922 1.0000\n H H7 1.0 0.525474 0.107552 0.316349 1.0000\n H H8 1.0 0.7912020000000004 0.20912400000000003 0.6836510000000001 1.0000\n H H9 1.0 0.81982 0.4571020000000002 0.7493480000000003 1.0000\n H H10 1.0 0.707754 0.070472 0.250652 1.0000\n H H11 1.0 0.542898 0.292246 0.362718 1.0000\n H H12 1.0 0.9295280000000002 0.18018 0.637282 1.0000\n H H13 1.0 0.891071 0.767 0.839793 1.0000\n H H14 1.0 0.927206 0.051277000000000024 0.16020700000000004 1.0000\n H H15 1.0 0.233 0.072794 0.124071 1.0000\n H H16 1.0 0.9487230000000001 0.10892899999999987 0.875929 1.0000\n H H17 1.0 0.08664999999999999 0.81159 0.924368 1.0000\n H H18 1.0 0.8872220000000002 0.162282 0.075632 1.0000\n H H19 1.0 0.18841 0.112778 0.27506 1.0000\n H H20 1.0 0.8377180000000001 0.9133500000000001 0.7249400000000003 1.0000\n H H21 1.0 0.040938999999999996 0.850531 0.074036 1.0000\n H H22 1.0 0.7764950000000002 0.9669029999999998 0.925964 1.0000\n H H23 1.0 0.149469 0.223505 0.190408 1.0000\n H H24 1.0 0.03309700000000001 0.959061 0.809592 1.0000\n C C1 1.0 0.836229 0.4151830000000002 0.6450240000000003 1.0000\n C C2 1.0 0.7701590000000001 0.19120500000000004 0.354976 1.0000\n C C3 1.0 0.584817 0.229841 0.421046 1.0000\n C C4 1.0 0.808795 0.163771 0.578954 1.0000\n C C5 1.0 0.005143000000000186 0.8452520000000002 0.9561390000000003 1.0000\n C C6 1.0 0.889113 0.049004 0.043861 1.0000\n C C7 1.0 0.15474800000000008 0.11088700000000005 0.1598910000000001 1.0000\n C C8 1.0 0.9509960000000002 0.9948569999999999 0.8401090000000002 1.0000\n Se Se1 1.0 0.126644 0.481405 0.118054 1.0000\n Se Se2 1.0 0.3633510000000002 0.008590000000000136 0.8819460000000002 1.0000\n Se Se3 1.0 0.518595 0.636649 0.645239 1.0000\n Se Se4 1.0 0.9914100000000006 0.873356 0.3547610000000001 1.0000\n Se Se5 1.0 0.435799 0.935799 0.49999999999999994 1.0000\n Se Se6 1.0 0.064201 0.564201 0.49999999999999994 1.0000\n Se Se7 1.0 0.578022 0.5560830000000001 0.281715 1.0000\n Se Se8 1.0 0.27436800000000017 0.29630699999999993 0.718285 1.0000\n Se Se9 1.0 0.443917 0.725632 0.021939000000000004 1.0000\n Se Se10 1.0 0.7036930000000001 0.4219780000000001 0.978061 1.0000\n N N1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural FeSn4H24C8Se10N2Li\n_chemical_formula_sum \"Fe1 Sn4 H24 C8 Se10 N2 Li1\"\n_cell_length_a 11.01614547\n_cell_length_b 11.01614547\n_cell_length_c 11.01614547\n_cell_angle_alpha 123.33029273\n_cell_angle_beta 123.33029273\n_cell_angle_gamma 84.3224831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4044200000000001 0.653 0.37710500000000013 1.0000\n Sn Sn2 1.0 0.275896 0.02731499999999998 0.622895 1.0000\n Sn Sn3 1.0 0.347 0.724104 0.751419 1.0000\n Sn Sn4 1.0 0.9726850000000002 0.59558 0.24858100000000008 1.0000\n H H1 1.0 0.956396 0.426762 0.701332 1.0000\n H H2 1.0 0.7254300000000005 0.25506300000000004 0.29866800000000004 1.0000\n H H3 1.0 0.573238 0.27457 0.529634 1.0000\n H H4 1.0 0.744937 0.04360400000000002 0.47036600000000006 1.0000\n H H5 1.0 0.7908760000000005 0.47452600000000006 0.5820780000000001 1.0000\n H H6 1.0 0.892448 0.208798 0.417922 1.0000\n H H7 1.0 0.525474 0.107552 0.316349 1.0000\n H H8 1.0 0.7912020000000004 0.20912400000000003 0.6836510000000001 1.0000\n H H9 1.0 0.81982 0.4571020000000002 0.7493480000000003 1.0000\n H H10 1.0 0.707754 0.070472 0.250652 1.0000\n H H11 1.0 0.542898 0.292246 0.362718 1.0000\n H H12 1.0 0.9295280000000002 0.18018 0.637282 1.0000\n H H13 1.0 0.891071 0.767 0.839793 1.0000\n H H14 1.0 0.927206 0.051277000000000024 0.16020700000000004 1.0000\n H H15 1.0 0.233 0.072794 0.124071 1.0000\n H H16 1.0 0.9487230000000001 0.10892899999999987 0.875929 1.0000\n H H17 1.0 0.08664999999999999 0.81159 0.924368 1.0000\n H H18 1.0 0.8872220000000002 0.162282 0.075632 1.0000\n H H19 1.0 0.18841 0.112778 0.27506 1.0000\n H H20 1.0 0.8377180000000001 0.9133500000000001 0.7249400000000003 1.0000\n H H21 1.0 0.040938999999999996 0.850531 0.074036 1.0000\n H H22 1.0 0.7764950000000002 0.9669029999999998 0.925964 1.0000\n H H23 1.0 0.149469 0.223505 0.190408 1.0000\n H H24 1.0 0.03309700000000001 0.959061 0.809592 1.0000\n C C1 1.0 0.836229 0.4151830000000002 0.6450240000000003 1.0000\n C C2 1.0 0.7701590000000001 0.19120500000000004 0.354976 1.0000\n C C3 1.0 0.584817 0.229841 0.421046 1.0000\n C C4 1.0 0.808795 0.163771 0.578954 1.0000\n C C5 1.0 0.005143000000000186 0.8452520000000002 0.9561390000000003 1.0000\n C C6 1.0 0.889113 0.049004 0.043861 1.0000\n C C7 1.0 0.15474800000000008 0.11088700000000005 0.1598910000000001 1.0000\n C C8 1.0 0.9509960000000002 0.9948569999999999 0.8401090000000002 1.0000\n Se Se1 1.0 0.126644 0.481405 0.118054 1.0000\n Se Se2 1.0 0.3633510000000002 0.008590000000000136 0.8819460000000002 1.0000\n Se Se3 1.0 0.518595 0.636649 0.645239 1.0000\n Se Se4 1.0 0.9914100000000006 0.873356 0.3547610000000001 1.0000\n Se Se5 1.0 0.435799 0.935799 0.49999999999999994 1.0000\n Se Se6 1.0 0.064201 0.564201 0.49999999999999994 1.0000\n Se Se7 1.0 0.578022 0.5560830000000001 0.281715 1.0000\n Se Se8 1.0 0.27436800000000017 0.29630699999999993 0.718285 1.0000\n Se Se9 1.0 0.443917 0.725632 0.021939000000000004 1.0000\n Se Se10 1.0 0.7036930000000001 0.4219780000000001 0.978061 1.0000\n N N1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.0 0.0 1.0000\n Li Li1 1.0 0.3760051550000001 0.27476108999999993 0.6438066549999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cec8b3fb-9828-425d-8ed3-d21dd81e3a50", "mp_id": "mp-510581", "action_prompt": "Insert a Db atom in the line between atoms at indices 0 and 6, and the inserted atom must be 6.62 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2Ni2Sn2H4\n_chemical_formula_sum \"Pr2 Ni2 Sn2 H4\"\n_cell_length_a 4.41130012\n_cell_length_b 4.41130012\n_cell_length_c 8.566317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.666667 0.33333300000000016 0.25 1.0000\n Ni Ni2 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Sn Sn1 1.0 0.333333 0.666667 0.25 1.0000\n Sn Sn2 1.0 0.666667 0.33333300000000016 0.7500000000000003 1.0000\n H H1 1.0 0.333333 0.666667 0.936468 1.0000\n H H2 1.0 0.666667 0.33333300000000016 0.063532 1.0000\n H H3 1.0 0.333333 0.666667 0.563532 1.0000\n H H4 1.0 0.666667 0.33333300000000016 0.436468 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2Ni2Sn2H4Db\n_chemical_formula_sum \"Pr2 Ni2 Sn2 H4 Db1\"\n_cell_length_a 4.41130012\n_cell_length_b 4.41130012\n_cell_length_c 8.566317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.666667 0.33333300000000016 0.25 1.0000\n Ni Ni2 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Sn Sn1 1.0 0.333333 0.666667 0.25 1.0000\n Sn Sn2 1.0 0.666667 0.33333300000000016 0.7500000000000003 1.0000\n H H1 1.0 0.333333 0.666667 0.936468 1.0000\n H H2 1.0 0.666667 0.33333300000000016 0.063532 1.0000\n H H3 1.0 0.333333 0.666667 0.563532 1.0000\n H H4 1.0 0.666667 0.33333300000000016 0.436468 1.0000\n Db Db1 1.0 0.26233307100000003 0.524666929 0.737000316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30d78223-f814-4bb6-ba5e-569ec09e9aa0", "mp_id": "mp-862893", "action_prompt": "Insert a Ni atom in the line between atoms at indices 23 and 3, and the inserted atom must be 11.52 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th3Nb12O36\n_chemical_formula_sum \"Th3 Nb12 O36\"\n_cell_length_a 11.97588008\n_cell_length_b 11.97588008\n_cell_length_c 11.97588008\n_cell_angle_alpha 152.94345047\n_cell_angle_beta 96.08688022\n_cell_angle_gamma 90.19512719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Th Th2 1.0 0.8278019999999999 0.327802 0.4999999999999999 1.0000\n Th Th3 1.0 0.172198 0.672198 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.960384 0.826629 0.133755 1.0000\n Nb Nb2 1.0 0.692874 0.826629 0.866245 1.0000\n Nb Nb3 1.0 0.533636 0.15726300000000004 0.376374 1.0000\n Nb Nb4 1.0 0.7808890000000002 0.15726299999999996 0.623626 1.0000\n Nb Nb5 1.0 0.61973 0.49999999999999994 0.11972999999999999 1.0000\n Nb Nb6 1.0 0.135758 0.49999999999999994 0.6357579999999999 1.0000\n Nb Nb7 1.0 0.3802700000000001 0.5000000000000002 0.8802699999999999 1.0000\n Nb Nb8 1.0 0.864242 0.49999999999999994 0.364242 1.0000\n Nb Nb9 1.0 0.21911100000000003 0.842737 0.376374 1.0000\n Nb Nb10 1.0 0.4663640000000001 0.842737 0.623626 1.0000\n Nb Nb11 1.0 0.307126 0.17337100000000003 0.133755 1.0000\n Nb Nb12 1.0 0.039616000000000026 0.1733710000000002 0.866245 1.0000\n O O1 1.0 3.7661374424347934e-18 0.49999999999999994 0.4999999999999999 1.0000\n O O2 1.0 0.845873 0.8458730000000002 0.0 1.0000\n O O3 1.0 0.647766 0.492647 0.619351 1.0000\n O O4 1.0 0.8732960000000002 0.028414999999999996 0.380649 1.0000\n O O5 1.0 0.647766 0.028415000000000013 0.155119 1.0000\n O O6 1.0 0.8732960000000002 0.492647 0.844881 1.0000\n O O7 1.0 0.68207 0.18206999999999998 0.4999999999999999 1.0000\n O O8 1.0 0.422653 0.17031500000000002 0.252338 1.0000\n O O9 1.0 0.917976 0.17031500000000005 0.747662 1.0000\n O O10 1.0 0.18768300000000002 0.327885 0.3551 1.0000\n O O11 1.0 0.9727850000000002 0.327885 0.140202 1.0000\n O O12 1.0 0.7065950000000002 0.3368730000000001 0.8741389999999999 1.0000\n O O13 1.0 0.462734 0.3368730000000001 0.630278 1.0000\n O O14 1.0 0.18768300000000002 0.8325829999999999 0.8597979999999998 1.0000\n O O15 1.0 0.9727850000000002 0.8325829999999999 0.6448999999999999 1.0000\n O O16 1.0 0.4627339999999999 0.832456 0.125861 1.0000\n O O17 1.0 0.7065950000000002 0.832456 0.369722 1.0000\n O O18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O19 1.0 0.2517 0.4999999999999998 0.7516999999999999 1.0000\n O O20 1.0 0.7483 0.49999999999999994 0.2483 1.0000\n O O21 1.0 0.293405 0.16754400000000003 0.630278 1.0000\n O O22 1.0 0.027215 0.167417 0.3551 1.0000\n O O23 1.0 0.537266 0.663127 0.369722 1.0000\n O O24 1.0 0.293405 0.663127 0.125861 1.0000\n O O25 1.0 0.537266 0.1675440000000001 0.8741389999999999 1.0000\n O O26 1.0 0.02721500000000002 0.6721149999999999 0.8597979999999998 1.0000\n O O27 1.0 0.812317 0.167417 0.140202 1.0000\n O O28 1.0 0.812317 0.6721149999999999 0.6448999999999999 1.0000\n O O29 1.0 0.5773470000000002 0.829685 0.747662 1.0000\n O O30 1.0 0.082024 0.829685 0.252338 1.0000\n O O31 1.0 0.31793 0.81793 0.4999999999999999 1.0000\n O O32 1.0 0.126704 0.507353 0.155119 1.0000\n O O33 1.0 0.352234 0.507353 0.380649 1.0000\n O O34 1.0 0.352234 0.9715850000000001 0.844881 1.0000\n O O35 1.0 0.126704 0.9715850000000001 0.619351 1.0000\n O O36 1.0 0.154127 0.154127 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th3Nb12O36Ni\n_chemical_formula_sum \"Th3 Nb12 O36 Ni1\"\n_cell_length_a 11.97588008\n_cell_length_b 11.97588008\n_cell_length_c 11.97588008\n_cell_angle_alpha 152.94345047\n_cell_angle_beta 96.08688022\n_cell_angle_gamma 90.19512719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Th Th2 1.0 0.8278019999999999 0.327802 0.4999999999999999 1.0000\n Th Th3 1.0 0.172198 0.672198 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.960384 0.826629 0.133755 1.0000\n Nb Nb2 1.0 0.692874 0.826629 0.866245 1.0000\n Nb Nb3 1.0 0.533636 0.15726300000000004 0.376374 1.0000\n Nb Nb4 1.0 0.7808890000000002 0.15726299999999996 0.623626 1.0000\n Nb Nb5 1.0 0.61973 0.49999999999999994 0.11972999999999999 1.0000\n Nb Nb6 1.0 0.135758 0.49999999999999994 0.6357579999999999 1.0000\n Nb Nb7 1.0 0.3802700000000001 0.5000000000000002 0.8802699999999999 1.0000\n Nb Nb8 1.0 0.864242 0.49999999999999994 0.364242 1.0000\n Nb Nb9 1.0 0.21911100000000003 0.842737 0.376374 1.0000\n Nb Nb10 1.0 0.4663640000000001 0.842737 0.623626 1.0000\n Nb Nb11 1.0 0.307126 0.17337100000000003 0.133755 1.0000\n Nb Nb12 1.0 0.039616000000000026 0.1733710000000002 0.866245 1.0000\n O O1 1.0 3.7661374424347934e-18 0.49999999999999994 0.4999999999999999 1.0000\n O O2 1.0 0.845873 0.8458730000000002 0.0 1.0000\n O O3 1.0 0.647766 0.492647 0.619351 1.0000\n O O4 1.0 0.8732960000000002 0.028414999999999996 0.380649 1.0000\n O O5 1.0 0.647766 0.028415000000000013 0.155119 1.0000\n O O6 1.0 0.8732960000000002 0.492647 0.844881 1.0000\n O O7 1.0 0.68207 0.18206999999999998 0.4999999999999999 1.0000\n O O8 1.0 0.422653 0.17031500000000002 0.252338 1.0000\n O O9 1.0 0.917976 0.17031500000000005 0.747662 1.0000\n O O10 1.0 0.18768300000000002 0.327885 0.3551 1.0000\n O O11 1.0 0.9727850000000002 0.327885 0.140202 1.0000\n O O12 1.0 0.7065950000000002 0.3368730000000001 0.8741389999999999 1.0000\n O O13 1.0 0.462734 0.3368730000000001 0.630278 1.0000\n O O14 1.0 0.18768300000000002 0.8325829999999999 0.8597979999999998 1.0000\n O O15 1.0 0.9727850000000002 0.8325829999999999 0.6448999999999999 1.0000\n O O16 1.0 0.4627339999999999 0.832456 0.125861 1.0000\n O O17 1.0 0.7065950000000002 0.832456 0.369722 1.0000\n O O18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O19 1.0 0.2517 0.4999999999999998 0.7516999999999999 1.0000\n O O20 1.0 0.7483 0.49999999999999994 0.2483 1.0000\n O O21 1.0 0.293405 0.16754400000000003 0.630278 1.0000\n O O22 1.0 0.027215 0.167417 0.3551 1.0000\n O O23 1.0 0.537266 0.663127 0.369722 1.0000\n O O24 1.0 0.293405 0.663127 0.125861 1.0000\n O O25 1.0 0.537266 0.1675440000000001 0.8741389999999999 1.0000\n O O26 1.0 0.02721500000000002 0.6721149999999999 0.8597979999999998 1.0000\n O O27 1.0 0.812317 0.167417 0.140202 1.0000\n O O28 1.0 0.812317 0.6721149999999999 0.6448999999999999 1.0000\n O O29 1.0 0.5773470000000002 0.829685 0.747662 1.0000\n O O30 1.0 0.082024 0.829685 0.252338 1.0000\n O O31 1.0 0.31793 0.81793 0.4999999999999999 1.0000\n O O32 1.0 0.126704 0.507353 0.155119 1.0000\n O O33 1.0 0.352234 0.507353 0.380649 1.0000\n O O34 1.0 0.352234 0.9715850000000001 0.844881 1.0000\n O O35 1.0 0.126704 0.9715850000000001 0.619351 1.0000\n O O36 1.0 0.154127 0.154127 0.0 1.0000\n Ni Ni1 1.0 0.9509270160000001 0.6802709779999999 0.27065626099999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54734b02-1874-4a40-b66d-53f851d97682", "mp_id": "mp-1205145", "action_prompt": "Insert a Tc atom in the line between atoms at indices 39 and 54, and the inserted atom must be 1.25 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52Tc\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52 Tc1\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n Tc Tc1 1.0 0.24961959500000003 0.25102586500000007 0.7686023599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f70f5a9-e0ef-4b94-9515-995b9147f387", "mp_id": "mp-768771", "action_prompt": "Insert a Ra atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.45 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi4B8O24\n_chemical_formula_sum \"Li12 Bi4 B8 O24\"\n_cell_length_a 9.188294\n_cell_length_b 5.32128\n_cell_length_c 12.005007730000003\n_cell_angle_alpha 65.01187173\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9733619999999998 0.518466 0.324133 1.0000\n Li Li2 1.0 0.651865 0.44421400000000005 0.38671399999999995 1.0000\n Li Li3 1.0 0.985081 0.9253070000000001 0.90456 1.0000\n Li Li4 1.0 0.151865 0.555786 0.113286 1.0000\n Li Li5 1.0 0.485081 0.07469300000000002 0.59544 1.0000\n Li Li6 1.0 0.47336199999999995 0.48153399999999996 0.175867 1.0000\n Li Li7 1.0 0.526638 0.5184660000000001 0.824133 1.0000\n Li Li8 1.0 0.514919 0.9253070000000001 0.40456 1.0000\n Li Li9 1.0 0.848135 0.4442140000000002 0.8867139999999998 1.0000\n Li Li10 1.0 0.014918999999999998 0.07469300000000002 0.09543999999999998 1.0000\n Li Li11 1.0 0.348135 0.555786 0.613286 1.0000\n Li Li12 1.0 0.026638 0.48153399999999996 0.675867 1.0000\n Bi Bi1 1.0 0.326518 0.973206 0.876136 1.0000\n Bi Bi2 1.0 0.826518 0.026794000000000068 0.623864 1.0000\n Bi Bi3 1.0 0.173482 0.973206 0.376136 1.0000\n Bi Bi4 1.0 0.673482 0.026794000000000026 0.12386399999999999 1.0000\n B B1 1.0 0.330987 0.46125499999999997 0.380321 1.0000\n B B2 1.0 0.675866 0.963778 0.86838 1.0000\n B B3 1.0 0.830987 0.538745 0.119679 1.0000\n B B4 1.0 0.175866 0.03622199999999998 0.63162 1.0000\n B B5 1.0 0.824134 0.963778 0.36838 1.0000\n B B6 1.0 0.169013 0.46125500000000014 0.880321 1.0000\n B B7 1.0 0.324134 0.03622199999999998 0.13162 1.0000\n B B8 1.0 0.669013 0.538745 0.619679 1.0000\n O O1 1.0 0.330598 0.813481 0.09883399999999999 1.0000\n O O2 1.0 0.634949 0.33385 0.580124 1.0000\n O O3 1.0 0.93966 0.7148650000000001 0.124082 1.0000\n O O4 1.0 0.051616 0.17371099999999995 0.639268 1.0000\n O O5 1.0 0.306979 0.12965500000000008 0.66016 1.0000\n O O6 1.0 0.68664 0.55815 0.15341 1.0000\n O O7 1.0 0.18664 0.4418499999999999 0.34659 1.0000\n O O8 1.0 0.806979 0.870345 0.83984 1.0000\n O O9 1.0 0.551616 0.8262890000000002 0.860732 1.0000\n O O10 1.0 0.43966 0.28513499999999997 0.375918 1.0000\n O O11 1.0 0.830598 0.18651899999999982 0.40116599999999997 1.0000\n O O12 1.0 0.134949 0.66615 0.9198759999999999 1.0000\n O O13 1.0 0.865051 0.33384999999999987 0.080124 1.0000\n O O14 1.0 0.169402 0.813481 0.598834 1.0000\n O O15 1.0 0.56034 0.7148649999999999 0.624082 1.0000\n O O16 1.0 0.44838399999999995 0.17371100000000003 0.139268 1.0000\n O O17 1.0 0.193021 0.12965500000000002 0.16016 1.0000\n O O18 1.0 0.81336 0.5581500000000001 0.65341 1.0000\n O O19 1.0 0.31336 0.4418499999999999 0.84659 1.0000\n O O20 1.0 0.693021 0.8703449999999999 0.33984 1.0000\n O O21 1.0 0.948384 0.826289 0.360732 1.0000\n O O22 1.0 0.06034 0.285135 0.8759179999999999 1.0000\n O O23 1.0 0.365051 0.66615 0.419876 1.0000\n O O24 1.0 0.669402 0.1865189999999999 0.901166 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi4B8O24Ra\n_chemical_formula_sum \"Li12 Bi4 B8 O24 Ra1\"\n_cell_length_a 9.188294\n_cell_length_b 5.32128\n_cell_length_c 12.005007730000003\n_cell_angle_alpha 65.01187173\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9733619999999998 0.518466 0.324133 1.0000\n Li Li2 1.0 0.651865 0.44421400000000005 0.38671399999999995 1.0000\n Li Li3 1.0 0.985081 0.9253070000000001 0.90456 1.0000\n Li Li4 1.0 0.151865 0.555786 0.113286 1.0000\n Li Li5 1.0 0.485081 0.07469300000000002 0.59544 1.0000\n Li Li6 1.0 0.47336199999999995 0.48153399999999996 0.175867 1.0000\n Li Li7 1.0 0.526638 0.5184660000000001 0.824133 1.0000\n Li Li8 1.0 0.514919 0.9253070000000001 0.40456 1.0000\n Li Li9 1.0 0.848135 0.4442140000000002 0.8867139999999998 1.0000\n Li Li10 1.0 0.014918999999999998 0.07469300000000002 0.09543999999999998 1.0000\n Li Li11 1.0 0.348135 0.555786 0.613286 1.0000\n Li Li12 1.0 0.026638 0.48153399999999996 0.675867 1.0000\n Bi Bi1 1.0 0.326518 0.973206 0.876136 1.0000\n Bi Bi2 1.0 0.826518 0.026794000000000068 0.623864 1.0000\n Bi Bi3 1.0 0.173482 0.973206 0.376136 1.0000\n Bi Bi4 1.0 0.673482 0.026794000000000026 0.12386399999999999 1.0000\n B B1 1.0 0.330987 0.46125499999999997 0.380321 1.0000\n B B2 1.0 0.675866 0.963778 0.86838 1.0000\n B B3 1.0 0.830987 0.538745 0.119679 1.0000\n B B4 1.0 0.175866 0.03622199999999998 0.63162 1.0000\n B B5 1.0 0.824134 0.963778 0.36838 1.0000\n B B6 1.0 0.169013 0.46125500000000014 0.880321 1.0000\n B B7 1.0 0.324134 0.03622199999999998 0.13162 1.0000\n B B8 1.0 0.669013 0.538745 0.619679 1.0000\n O O1 1.0 0.330598 0.813481 0.09883399999999999 1.0000\n O O2 1.0 0.634949 0.33385 0.580124 1.0000\n O O3 1.0 0.93966 0.7148650000000001 0.124082 1.0000\n O O4 1.0 0.051616 0.17371099999999995 0.639268 1.0000\n O O5 1.0 0.306979 0.12965500000000008 0.66016 1.0000\n O O6 1.0 0.68664 0.55815 0.15341 1.0000\n O O7 1.0 0.18664 0.4418499999999999 0.34659 1.0000\n O O8 1.0 0.806979 0.870345 0.83984 1.0000\n O O9 1.0 0.551616 0.8262890000000002 0.860732 1.0000\n O O10 1.0 0.43966 0.28513499999999997 0.375918 1.0000\n O O11 1.0 0.830598 0.18651899999999982 0.40116599999999997 1.0000\n O O12 1.0 0.134949 0.66615 0.9198759999999999 1.0000\n O O13 1.0 0.865051 0.33384999999999987 0.080124 1.0000\n O O14 1.0 0.169402 0.813481 0.598834 1.0000\n O O15 1.0 0.56034 0.7148649999999999 0.624082 1.0000\n O O16 1.0 0.44838399999999995 0.17371100000000003 0.139268 1.0000\n O O17 1.0 0.193021 0.12965500000000002 0.16016 1.0000\n O O18 1.0 0.81336 0.5581500000000001 0.65341 1.0000\n O O19 1.0 0.31336 0.4418499999999999 0.84659 1.0000\n O O20 1.0 0.693021 0.8703449999999999 0.33984 1.0000\n O O21 1.0 0.948384 0.826289 0.360732 1.0000\n O O22 1.0 0.06034 0.285135 0.8759179999999999 1.0000\n O O23 1.0 0.365051 0.66615 0.419876 1.0000\n O O24 1.0 0.669402 0.1865189999999999 0.901166 1.0000\n Ra Ra1 1.0 0.319364937 0.517100708 0.14589070099999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9da57aa-f343-4849-8166-79eded0a444e", "mp_id": "mp-1205906", "action_prompt": "Insert a Ga atom in the line between atoms at indices 7 and 2, and the inserted atom must be 4.35 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Mn2I2O12\n_chemical_formula_sum \"K2 Mn2 I2 O12\"\n_cell_length_a 5.12804591\n_cell_length_b 5.12804591\n_cell_length_c 12.256575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.25 1.0000\n K K2 1.0 0.666667 0.333333 0.7500000000000002 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.0 1.0000\n I I1 1.0 0.0 0.0 0.0 1.0000\n I I2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.04615699999999999 0.328781 0.41177100000000005 1.0000\n O O2 1.0 0.04615699999999999 0.328781 0.9117710000000002 1.0000\n O O3 1.0 0.28262399999999993 0.9538430000000001 0.41177100000000005 1.0000\n O O4 1.0 0.28262399999999993 0.9538430000000001 0.9117710000000002 1.0000\n O O5 1.0 0.282624 0.328781 0.088229 1.0000\n O O6 1.0 0.282624 0.328781 0.588229 1.0000\n O O7 1.0 0.671219 0.717376 0.41177100000000005 1.0000\n O O8 1.0 0.671219 0.717376 0.9117710000000002 1.0000\n O O9 1.0 0.6712189999999999 0.9538430000000001 0.088229 1.0000\n O O10 1.0 0.6712189999999999 0.9538430000000001 0.588229 1.0000\n O O11 1.0 0.04615700000000001 0.717376 0.088229 1.0000\n O O12 1.0 0.04615700000000001 0.717376 0.588229 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Mn2I2O12Ga\n_chemical_formula_sum \"K2 Mn2 I2 O12 Ga1\"\n_cell_length_a 5.12804591\n_cell_length_b 5.12804591\n_cell_length_c 12.256575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.25 1.0000\n K K2 1.0 0.666667 0.333333 0.7500000000000002 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.0 1.0000\n I I1 1.0 0.0 0.0 0.0 1.0000\n I I2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.04615699999999999 0.328781 0.41177100000000005 1.0000\n O O2 1.0 0.04615699999999999 0.328781 0.9117710000000002 1.0000\n O O3 1.0 0.28262399999999993 0.9538430000000001 0.41177100000000005 1.0000\n O O4 1.0 0.28262399999999993 0.9538430000000001 0.9117710000000002 1.0000\n O O5 1.0 0.282624 0.328781 0.088229 1.0000\n O O6 1.0 0.282624 0.328781 0.588229 1.0000\n O O7 1.0 0.671219 0.717376 0.41177100000000005 1.0000\n O O8 1.0 0.671219 0.717376 0.9117710000000002 1.0000\n O O9 1.0 0.6712189999999999 0.9538430000000001 0.088229 1.0000\n O O10 1.0 0.6712189999999999 0.9538430000000001 0.588229 1.0000\n O O11 1.0 0.04615700000000001 0.717376 0.088229 1.0000\n O O12 1.0 0.04615700000000001 0.717376 0.588229 1.0000\n Ga Ga1 1.0 0.2819284959999999 0.6061854059999999 0.573707009 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c3b6720-a553-4ae0-a4ef-3680117000e5", "mp_id": "mp-1211461", "action_prompt": "Insert a B atom in the line between atoms at indices 18 and 26, and the inserted atom must be 2.67 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Li4Dy4F20\n_chemical_formula_sum \"K4 Li4 Dy4 F20\"\n_cell_length_a 6.43494672\n_cell_length_b 6.26276227\n_cell_length_c 11.66117988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.58188199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.94710384 0.96251439 0.34898125 1.0000\n K K2 1.0 0.052896160000000005 0.03748561000000001 0.6510187500000001 1.0000\n K K3 1.0 0.05289615999999999 0.53748561 0.8489812500000001 1.0000\n K K4 1.0 0.94710384 0.46251439 0.15101875 1.0000\n Li Li1 1.0 0.55904174 0.96123009 0.7446372500000003 1.0000\n Li Li2 1.0 0.44095826 0.03876991 0.25536275 1.0000\n Li Li3 1.0 0.44095826 0.53876991 0.24463725000000006 1.0000\n Li Li4 1.0 0.55904174 0.46123009 0.7553627500000001 1.0000\n Dy Dy1 1.0 0.6823262 0.82028276 0.9970856000000001 1.0000\n Dy Dy2 1.0 0.3176738 0.17971724 0.0029144 1.0000\n Dy Dy3 1.0 0.3176738 0.67971724 0.49708560000000007 1.0000\n Dy Dy4 1.0 0.6823262 0.32028276 0.5029144 1.0000\n F F1 1.0 0.72091014 0.77703863 0.8031288700000002 1.0000\n F F2 1.0 0.27908986 0.22296137 0.19687113000000003 1.0000\n F F3 1.0 0.27908986 0.72296137 0.30312887 1.0000\n F F4 1.0 0.72091014 0.27703863 0.6968711300000001 1.0000\n F F5 1.0 0.66562274 0.95094883 0.53249124 1.0000\n F F6 1.0 0.33437726 0.04905117 0.4675087600000001 1.0000\n F F7 1.0 0.33437726 0.54905117 0.03249124 1.0000\n F F8 1.0 0.66562274 0.45094883 0.96750876 1.0000\n F F9 1.0 0.95642039 0.67525651 0.50729192 1.0000\n F F10 1.0 0.043579610000000005 0.32474349 0.4927080800000001 1.0000\n F F11 1.0 0.043579610000000005 0.82474349 0.007291920000000002 1.0000\n F F12 1.0 0.95642039 0.17525651 0.9927080800000002 1.0000\n F F13 1.0 0.46338703 0.96540637 0.89414108 1.0000\n F F14 1.0 0.53661297 0.03459363 0.10585892000000001 1.0000\n F F15 1.0 0.5366129700000002 0.53459363 0.39414108 1.0000\n F F16 1.0 0.46338703 0.46540637 0.60585892 1.0000\n F F17 1.0 0.28921602 0.7811364 0.67511503 1.0000\n F F18 1.0 0.71078398 0.21886360000000005 0.32488497 1.0000\n F F19 1.0 0.71078398 0.7188636000000002 0.17511503000000003 1.0000\n F F20 1.0 0.28921602000000013 0.2811364 0.8248849700000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Li4Dy4F20B\n_chemical_formula_sum \"K4 Li4 Dy4 F20 B1\"\n_cell_length_a 6.43494672\n_cell_length_b 6.26276227\n_cell_length_c 11.66117988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.58188199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.94710384 0.96251439 0.34898125 1.0000\n K K2 1.0 0.052896160000000005 0.03748561000000001 0.6510187500000001 1.0000\n K K3 1.0 0.05289615999999999 0.53748561 0.8489812500000001 1.0000\n K K4 1.0 0.94710384 0.46251439 0.15101875 1.0000\n Li Li1 1.0 0.55904174 0.96123009 0.7446372500000003 1.0000\n Li Li2 1.0 0.44095826 0.03876991 0.25536275 1.0000\n Li Li3 1.0 0.44095826 0.53876991 0.24463725000000006 1.0000\n Li Li4 1.0 0.55904174 0.46123009 0.7553627500000001 1.0000\n Dy Dy1 1.0 0.6823262 0.82028276 0.9970856000000001 1.0000\n Dy Dy2 1.0 0.3176738 0.17971724 0.0029144 1.0000\n Dy Dy3 1.0 0.3176738 0.67971724 0.49708560000000007 1.0000\n Dy Dy4 1.0 0.6823262 0.32028276 0.5029144 1.0000\n F F1 1.0 0.72091014 0.77703863 0.8031288700000002 1.0000\n F F2 1.0 0.27908986 0.22296137 0.19687113000000003 1.0000\n F F3 1.0 0.27908986 0.72296137 0.30312887 1.0000\n F F4 1.0 0.72091014 0.27703863 0.6968711300000001 1.0000\n F F5 1.0 0.66562274 0.95094883 0.53249124 1.0000\n F F6 1.0 0.33437726 0.04905117 0.4675087600000001 1.0000\n F F7 1.0 0.33437726 0.54905117 0.03249124 1.0000\n F F8 1.0 0.66562274 0.45094883 0.96750876 1.0000\n F F9 1.0 0.95642039 0.67525651 0.50729192 1.0000\n F F10 1.0 0.043579610000000005 0.32474349 0.4927080800000001 1.0000\n F F11 1.0 0.043579610000000005 0.82474349 0.007291920000000002 1.0000\n F F12 1.0 0.95642039 0.17525651 0.9927080800000002 1.0000\n F F13 1.0 0.46338703 0.96540637 0.89414108 1.0000\n F F14 1.0 0.53661297 0.03459363 0.10585892000000001 1.0000\n F F15 1.0 0.5366129700000002 0.53459363 0.39414108 1.0000\n F F16 1.0 0.46338703 0.46540637 0.60585892 1.0000\n F F17 1.0 0.28921602 0.7811364 0.67511503 1.0000\n F F18 1.0 0.71078398 0.21886360000000005 0.32488497 1.0000\n F F19 1.0 0.71078398 0.7188636000000002 0.17511503000000003 1.0000\n F F20 1.0 0.28921602000000013 0.2811364 0.8248849700000003 1.0000\n B B1 1.0 0.45632539313000015 0.5403332733800001 0.25056609352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "540a6fdc-b434-48e9-8d40-a4a767a6969c", "mp_id": "mp-2824", "action_prompt": "Insert a Cr atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.95 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Pd8\n_chemical_formula_sum \"Al4 Pd8\"\n_cell_length_a 4.07169292\n_cell_length_b 5.41975902\n_cell_length_c 7.81286848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.75 0.30539885 0.3948673 1.0000\n Al Al2 1.0 0.25 0.69460115 0.6051327 1.0000\n Al Al3 1.0 0.75 0.80539885 0.1051327 1.0000\n Al Al4 1.0 0.25 0.19460115 0.8948673000000004 1.0000\n Pd Pd1 1.0 0.75 0.9574466 0.78824116 1.0000\n Pd Pd2 1.0 0.25 0.0425534 0.21175884 1.0000\n Pd Pd3 1.0 0.75 0.4574456 0.71175884 1.0000\n Pd Pd4 1.0 0.25 0.5425534 0.28824116 1.0000\n Pd Pd5 1.0 0.75 0.83421493 0.43387338 1.0000\n Pd Pd6 1.0 0.25 0.16578507 0.56612662 1.0000\n Pd Pd7 1.0 0.75 0.33421493 0.06612662000000002 1.0000\n Pd Pd8 1.0 0.25 0.66578507 0.9338733800000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Pd8Cr\n_chemical_formula_sum \"Al4 Pd8 Cr1\"\n_cell_length_a 4.07169292\n_cell_length_b 5.41975902\n_cell_length_c 7.81286848\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.75 0.30539885 0.3948673 1.0000\n Al Al2 1.0 0.25 0.69460115 0.6051327 1.0000\n Al Al3 1.0 0.75 0.80539885 0.1051327 1.0000\n Al Al4 1.0 0.25 0.19460115 0.8948673000000004 1.0000\n Pd Pd1 1.0 0.75 0.9574466 0.78824116 1.0000\n Pd Pd2 1.0 0.25 0.0425534 0.21175884 1.0000\n Pd Pd3 1.0 0.75 0.4574456 0.71175884 1.0000\n Pd Pd4 1.0 0.25 0.5425534 0.28824116 1.0000\n Pd Pd5 1.0 0.75 0.83421493 0.43387338 1.0000\n Pd Pd6 1.0 0.25 0.16578507 0.56612662 1.0000\n Pd Pd7 1.0 0.75 0.33421493 0.06612662000000002 1.0000\n Pd Pd8 1.0 0.25 0.66578507 0.9338733800000003 1.0000\n Cr Cr1 1.0 0.75 0.31603198352 0.27356198907999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4166b5ad-a59d-4aba-9c46-c77d92d33bc5", "mp_id": "mp-1046251", "action_prompt": "Insert a Bh atom in the line between atoms at indices 7 and 1, and the inserted atom must be 0.70 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16\n_chemical_formula_sum \"Ta4 Zn4 W2 O16\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16Bh\n_chemical_formula_sum \"Ta4 Zn4 W2 O16 Bh1\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n Bh Bh1 1.0 0.6077477069999999 0.5022414579999998 0.386733189 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfa14c7d-36e4-42ca-9da2-dd9daf5cceb1", "mp_id": "mp-754378", "action_prompt": "Insert a W atom in the line between atoms at indices 4 and 13, and the inserted atom must be 0.87 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V6O8\n_chemical_formula_sum \"Li2 V6 O8\"\n_cell_length_a 6.08297738\n_cell_length_b 5.97776458\n_cell_length_c 5.977791540000001\n_cell_angle_alpha 90.21968224999999\n_cell_angle_beta 60.204871139999995\n_cell_angle_gamma 119.79534081\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999380299999999 0.5000182899999998 0.99999386 1.0000\n Li Li2 1.0 0.49993706000000016 0.5000187599999998 0.99999245 1.0000\n V V1 1.0 0.99997674 2.85299999999873e-05 0.50001298 1.0000\n V V2 1.0 0.99997176 0.5000212399999999 0.50001507 1.0000\n V V3 1.0 0.49997251000000004 0.50002159 0.50001236 1.0000\n V V4 1.0 0.4999755 2.9129999999998242e-05 0.50001643 1.0000\n V V5 1.0 0.4999691 2.34e-05 2.067e-05 1.0000\n V V6 1.0 0.9999684 2.3379999999999996e-05 2.3910000000000003e-05 1.0000\n O O1 1.0 0.015287099999999908 0.7627232999999998 0.73735816 1.0000\n O O2 1.0 0.51528926 0.76268585 0.73731382 1.0000\n O O3 1.0 0.48465503 0.23735093 0.26271794 1.0000\n O O4 1.0 0.9846547400000001 0.23731036 0.26268006 1.0000\n O O5 1.0 0.9999412400000001 0.7539601099999997 0.25392981 1.0000\n O O6 1.0 0.50001766 0.75394635 0.25394581 1.0000\n O O7 1.0 0.4999344900000001 0.24609221 0.7460840000000001 1.0000\n O O8 1.0 1.8379999999792233e-05 0.24608757999999975 0.74609465 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V6O8W\n_chemical_formula_sum \"Li2 V6 O8 W1\"\n_cell_length_a 6.08297738\n_cell_length_b 5.97776458\n_cell_length_c 5.977791540000001\n_cell_angle_alpha 90.21968224999999\n_cell_angle_beta 60.204871139999995\n_cell_angle_gamma 119.79534081\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999380299999999 0.5000182899999998 0.99999386 1.0000\n Li Li2 1.0 0.49993706000000016 0.5000187599999998 0.99999245 1.0000\n V V1 1.0 0.99997674 2.85299999999873e-05 0.50001298 1.0000\n V V2 1.0 0.99997176 0.5000212399999999 0.50001507 1.0000\n V V3 1.0 0.49997251000000004 0.50002159 0.50001236 1.0000\n V V4 1.0 0.4999755 2.9129999999998242e-05 0.50001643 1.0000\n V V5 1.0 0.4999691 2.34e-05 2.067e-05 1.0000\n V V6 1.0 0.9999684 2.3379999999999996e-05 2.3910000000000003e-05 1.0000\n O O1 1.0 0.015287099999999908 0.7627232999999998 0.73735816 1.0000\n O O2 1.0 0.51528926 0.76268585 0.73731382 1.0000\n O O3 1.0 0.48465503 0.23735093 0.26271794 1.0000\n O O4 1.0 0.9846547400000001 0.23731036 0.26268006 1.0000\n O O5 1.0 0.9999412400000001 0.7539601099999997 0.25392981 1.0000\n O O6 1.0 0.50001766 0.75394635 0.25394581 1.0000\n O O7 1.0 0.4999344900000001 0.24609221 0.7460840000000001 1.0000\n O O8 1.0 1.8379999999792233e-05 0.24608757999999975 0.74609465 1.0000\n W W1 1.0 0.49999097635000006 0.60387681684 0.3993711410500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e8d0a79-cd66-4639-a925-0bf676657d21", "mp_id": "mp-17446", "action_prompt": "Insert a Hs atom in the line between atoms at indices 2 and 21, and the inserted atom must be 4.66 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Pt4F28\n_chemical_formula_sum \"Pr4 Pt4 F28\"\n_cell_length_a 5.55250346\n_cell_length_b 9.16738669\n_cell_length_c 12.29216205\n_cell_angle_alpha 61.48286727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76171223 0.81103812 0.76382378 1.0000\n Pr Pr2 1.0 0.26171223 0.18896188000000003 0.73617622 1.0000\n Pr Pr3 1.0 0.23828777 0.18896188 0.23617622 1.0000\n Pr Pr4 1.0 0.7382877700000001 0.81103812 0.26382378 1.0000\n Pt Pt1 1.0 0.75562135 0.27303761 0.95779738 1.0000\n Pt Pt2 1.0 0.25562135 0.7269623899999996 0.54220262 1.0000\n Pt Pt3 1.0 0.24437865 0.7269623899999997 0.04220262 1.0000\n Pt Pt4 1.0 0.74437865 0.27303761 0.45779738 1.0000\n F F1 1.0 0.4292856500000001 0.71005637 0.91413454 1.0000\n F F2 1.0 0.9292856499999999 0.28994362999999995 0.58586546 1.0000\n F F3 1.0 0.57071435 0.28994363 0.08586546 1.0000\n F F4 1.0 0.07071435 0.71005637 0.41413454 1.0000\n F F5 1.0 0.4451537 0.28077503 0.53775208 1.0000\n F F6 1.0 0.9451536999999999 0.71922497 0.96224792 1.0000\n F F7 1.0 0.5548463 0.7192249699999999 0.46224792000000003 1.0000\n F F8 1.0 0.0548463 0.28077503 0.03775208 1.0000\n F F9 1.0 0.76337928 0.5138652099999999 0.86255881 1.0000\n F F10 1.0 0.26337928 0.48613478999999993 0.63744119 1.0000\n F F11 1.0 0.23662072 0.48613478999999993 0.13744119 1.0000\n F F12 1.0 0.7366207199999999 0.51386521 0.36255881 1.0000\n F F13 1.0 0.7588595 0.03164813 0.0492247 1.0000\n F F14 1.0 0.2588595 0.9683518700000002 0.4507753 1.0000\n F F15 1.0 0.24114050000000004 0.9683518700000002 0.9507753 1.0000\n F F16 1.0 0.7411405 0.031648129999999886 0.5492247 1.0000\n F F17 1.0 0.96100798 0.7276661999999998 0.62741113 1.0000\n F F18 1.0 0.46100798 0.27233379999999996 0.87258887 1.0000\n F F19 1.0 0.03899202 0.27233379999999985 0.37258887 1.0000\n F F20 1.0 0.53899202 0.7276661999999999 0.12741113 1.0000\n F F21 1.0 0.06416154 0.73909582 0.17320957 1.0000\n F F22 1.0 0.56416154 0.26090417999999993 0.32679043 1.0000\n F F23 1.0 0.93583846 0.26090418 0.82679043 1.0000\n F F24 1.0 0.43583846 0.73909582 0.67320957 1.0000\n F F25 1.0 0.38862410000000003 0.9612648899999999 0.22943097 1.0000\n F F26 1.0 0.8886241 0.03873510999999996 0.27056903 1.0000\n F F27 1.0 0.6113759 0.03873510999999998 0.77056903 1.0000\n F F28 1.0 0.11137589999999999 0.9612648900000001 0.72943097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Pt4F28Hs\n_chemical_formula_sum \"Pr4 Pt4 F28 Hs1\"\n_cell_length_a 5.55250346\n_cell_length_b 9.16738669\n_cell_length_c 12.29216205\n_cell_angle_alpha 61.48286727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76171223 0.81103812 0.76382378 1.0000\n Pr Pr2 1.0 0.26171223 0.18896188000000003 0.73617622 1.0000\n Pr Pr3 1.0 0.23828777 0.18896188 0.23617622 1.0000\n Pr Pr4 1.0 0.7382877700000001 0.81103812 0.26382378 1.0000\n Pt Pt1 1.0 0.75562135 0.27303761 0.95779738 1.0000\n Pt Pt2 1.0 0.25562135 0.7269623899999996 0.54220262 1.0000\n Pt Pt3 1.0 0.24437865 0.7269623899999997 0.04220262 1.0000\n Pt Pt4 1.0 0.74437865 0.27303761 0.45779738 1.0000\n F F1 1.0 0.4292856500000001 0.71005637 0.91413454 1.0000\n F F2 1.0 0.9292856499999999 0.28994362999999995 0.58586546 1.0000\n F F3 1.0 0.57071435 0.28994363 0.08586546 1.0000\n F F4 1.0 0.07071435 0.71005637 0.41413454 1.0000\n F F5 1.0 0.4451537 0.28077503 0.53775208 1.0000\n F F6 1.0 0.9451536999999999 0.71922497 0.96224792 1.0000\n F F7 1.0 0.5548463 0.7192249699999999 0.46224792000000003 1.0000\n F F8 1.0 0.0548463 0.28077503 0.03775208 1.0000\n F F9 1.0 0.76337928 0.5138652099999999 0.86255881 1.0000\n F F10 1.0 0.26337928 0.48613478999999993 0.63744119 1.0000\n F F11 1.0 0.23662072 0.48613478999999993 0.13744119 1.0000\n F F12 1.0 0.7366207199999999 0.51386521 0.36255881 1.0000\n F F13 1.0 0.7588595 0.03164813 0.0492247 1.0000\n F F14 1.0 0.2588595 0.9683518700000002 0.4507753 1.0000\n F F15 1.0 0.24114050000000004 0.9683518700000002 0.9507753 1.0000\n F F16 1.0 0.7411405 0.031648129999999886 0.5492247 1.0000\n F F17 1.0 0.96100798 0.7276661999999998 0.62741113 1.0000\n F F18 1.0 0.46100798 0.27233379999999996 0.87258887 1.0000\n F F19 1.0 0.03899202 0.27233379999999985 0.37258887 1.0000\n F F20 1.0 0.53899202 0.7276661999999999 0.12741113 1.0000\n F F21 1.0 0.06416154 0.73909582 0.17320957 1.0000\n F F22 1.0 0.56416154 0.26090417999999993 0.32679043 1.0000\n F F23 1.0 0.93583846 0.26090418 0.82679043 1.0000\n F F24 1.0 0.43583846 0.73909582 0.67320957 1.0000\n F F25 1.0 0.38862410000000003 0.9612648899999999 0.22943097 1.0000\n F F26 1.0 0.8886241 0.03873510999999996 0.27056903 1.0000\n F F27 1.0 0.6113759 0.03873510999999998 0.77056903 1.0000\n F F28 1.0 0.11137589999999999 0.9612648900000001 0.72943097 1.0000\n Hs Hs1 1.0 0.24929364555000003 0.6059355246500002 0.3509867278 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9be3e21-b407-4302-87d8-821719303ee6", "mp_id": "mp-1079383", "action_prompt": "Insert a Es atom in the line between atoms at indices 5 and 3, and the inserted atom must be 2.09 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4In2Cu4\n_chemical_formula_sum \"Ce4 In2 Cu4\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4In2Cu4Es\n_chemical_formula_sum \"Ce4 In2 Cu4 Es1\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n Es Es1 1.0 0.23699421 0.07600578999999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19bbd6c1-dce3-4912-bf22-63647ce8377e", "mp_id": "mp-2223616", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 7, and the inserted atom must be 0.79 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCuH4O2F2\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCuH4O2F2U\n_chemical_formula_sum \"Mg1 Cu1 H4 O2 F2 U1\"\n_cell_length_a 3.24414608\n_cell_length_b 6.20873788\n_cell_length_c 6.208736580000001\n_cell_angle_alpha 93.90489924999999\n_cell_angle_beta 107.42928971\n_cell_angle_gamma 107.42929792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.13467990999999999 0.8653200899999999 1.0000\n Cu Cu1 1.0 0.0 0.90534114 0.09465886 1.0000\n H H1 1.0 0.9038675700000001 0.28265118 0.50949819 1.0000\n H H2 1.0 0.94049549 0.52981158 0.26016572 1.0000\n H H3 1.0 0.059504510000000004 0.7398342799999998 0.47018842 1.0000\n H H4 1.0 0.09613243000000024 0.49050181000000004 0.7173488200000001 1.0000\n O O1 1.0 0.0 0.69694304 0.30305696 1.0000\n O O2 1.0 3.422234995734707e-17 0.31876157 0.68123843 1.0000\n F F1 1.0 0.19264194999999995 0.80374697 0.7272715 1.0000\n F F2 1.0 0.8073580500000004 0.2727285 0.19625303 1.0000\n U U1 1.0 0.020476207590000076 0.35534224112 0.68892994307 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "904e5954-35fc-4ace-9764-62d10088e01f", "mp_id": "mp-757276", "action_prompt": "Insert a Cd atom in the line between atoms at indices 25 and 37, and the inserted atom must be 2.47 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Ti4P6O24\n_chemical_formula_sum \"Li6 Ti4 P6 O24\"\n_cell_length_a 4.96862546\n_cell_length_b 4.96862546\n_cell_length_c 18.6147344\n_cell_angle_alpha 89.63124619\n_cell_angle_beta 89.63124619\n_cell_angle_gamma 66.84018246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999907 0.9999070000000001 0.167521 1.0000\n Li Li2 1.0 0.329372 0.329372 0.912493 1.0000\n Li Li3 1.0 0.330092 0.330092 0.245555 1.0000\n Li Li4 1.0 9.30000000000031e-05 9.299999999999866e-05 0.832479 1.0000\n Li Li5 1.0 0.6699080000000001 0.669908 0.754445 1.0000\n Li Li6 1.0 0.6706279999999999 0.670628 0.087507 1.0000\n Ti Ti1 1.0 1.3965419530550061e-18 0.0 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.998336 0.9983360000000001 0.336391 1.0000\n Ti Ti3 1.0 0.0016640000000000001 0.0016639999999999995 0.663609 1.0000\n Ti Ti4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.34771799999999997 0.347718 0.74715 1.0000\n P P2 1.0 0.3462529999999999 0.34625300000000014 0.416802 1.0000\n P P3 1.0 0.3510490000000001 0.351049 0.080575 1.0000\n P P4 1.0 0.653747 0.6537470000000002 0.583198 1.0000\n P P5 1.0 0.6489510000000001 0.648951 0.919425 1.0000\n P P6 1.0 0.6522819999999999 0.652282 0.25285 1.0000\n O O1 1.0 0.690531 0.22588100000000005 0.417722 1.0000\n O O2 1.0 0.692274 0.235176 0.741427 1.0000\n O O3 1.0 0.695183 0.238828 0.076967 1.0000\n O O4 1.0 0.774119 0.309469 0.582278 1.0000\n O O5 1.0 0.761172 0.304817 0.923033 1.0000\n O O6 1.0 0.764824 0.3077260000000001 0.258573 1.0000\n O O7 1.0 0.7640539999999999 0.7640540000000003 0.517177 1.0000\n O O8 1.0 0.7499110000000001 0.749911 0.851285 1.0000\n O O9 1.0 0.244939 0.24493900000000005 0.34728 1.0000\n O O10 1.0 0.23207299999999997 0.232073 0.682397 1.0000\n O O11 1.0 0.235946 0.23594600000000002 0.48282300000000006 1.0000\n O O12 1.0 0.7469880000000002 0.746988 0.18301 1.0000\n O O13 1.0 0.757222 0.757222 0.9874669999999999 1.0000\n O O14 1.0 0.7550609999999999 0.755061 0.65272 1.0000\n O O15 1.0 0.253012 0.253012 0.81699 1.0000\n O O16 1.0 0.24277800000000002 0.242778 0.012533 1.0000\n O O17 1.0 0.7679269999999999 0.767927 0.317603 1.0000\n O O18 1.0 0.250089 0.250089 0.148715 1.0000\n O O19 1.0 0.309469 0.774119 0.582278 1.0000\n O O20 1.0 0.30772599999999994 0.7648240000000001 0.258573 1.0000\n O O21 1.0 0.22588100000000005 0.690531 0.417722 1.0000\n O O22 1.0 0.3048169999999999 0.7611720000000003 0.923033 1.0000\n O O23 1.0 0.238828 0.695183 0.076967 1.0000\n O O24 1.0 0.23517599999999983 0.6922740000000002 0.741427 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Ti4P6O24Cd\n_chemical_formula_sum \"Li6 Ti4 P6 O24 Cd1\"\n_cell_length_a 4.96862546\n_cell_length_b 4.96862546\n_cell_length_c 18.6147344\n_cell_angle_alpha 89.63124619\n_cell_angle_beta 89.63124619\n_cell_angle_gamma 66.84018246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999907 0.9999070000000001 0.167521 1.0000\n Li Li2 1.0 0.329372 0.329372 0.912493 1.0000\n Li Li3 1.0 0.330092 0.330092 0.245555 1.0000\n Li Li4 1.0 9.30000000000031e-05 9.299999999999866e-05 0.832479 1.0000\n Li Li5 1.0 0.6699080000000001 0.669908 0.754445 1.0000\n Li Li6 1.0 0.6706279999999999 0.670628 0.087507 1.0000\n Ti Ti1 1.0 1.3965419530550061e-18 0.0 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.998336 0.9983360000000001 0.336391 1.0000\n Ti Ti3 1.0 0.0016640000000000001 0.0016639999999999995 0.663609 1.0000\n Ti Ti4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.34771799999999997 0.347718 0.74715 1.0000\n P P2 1.0 0.3462529999999999 0.34625300000000014 0.416802 1.0000\n P P3 1.0 0.3510490000000001 0.351049 0.080575 1.0000\n P P4 1.0 0.653747 0.6537470000000002 0.583198 1.0000\n P P5 1.0 0.6489510000000001 0.648951 0.919425 1.0000\n P P6 1.0 0.6522819999999999 0.652282 0.25285 1.0000\n O O1 1.0 0.690531 0.22588100000000005 0.417722 1.0000\n O O2 1.0 0.692274 0.235176 0.741427 1.0000\n O O3 1.0 0.695183 0.238828 0.076967 1.0000\n O O4 1.0 0.774119 0.309469 0.582278 1.0000\n O O5 1.0 0.761172 0.304817 0.923033 1.0000\n O O6 1.0 0.764824 0.3077260000000001 0.258573 1.0000\n O O7 1.0 0.7640539999999999 0.7640540000000003 0.517177 1.0000\n O O8 1.0 0.7499110000000001 0.749911 0.851285 1.0000\n O O9 1.0 0.244939 0.24493900000000005 0.34728 1.0000\n O O10 1.0 0.23207299999999997 0.232073 0.682397 1.0000\n O O11 1.0 0.235946 0.23594600000000002 0.48282300000000006 1.0000\n O O12 1.0 0.7469880000000002 0.746988 0.18301 1.0000\n O O13 1.0 0.757222 0.757222 0.9874669999999999 1.0000\n O O14 1.0 0.7550609999999999 0.755061 0.65272 1.0000\n O O15 1.0 0.253012 0.253012 0.81699 1.0000\n O O16 1.0 0.24277800000000002 0.242778 0.012533 1.0000\n O O17 1.0 0.7679269999999999 0.767927 0.317603 1.0000\n O O18 1.0 0.250089 0.250089 0.148715 1.0000\n O O19 1.0 0.309469 0.774119 0.582278 1.0000\n O O20 1.0 0.30772599999999994 0.7648240000000001 0.258573 1.0000\n O O21 1.0 0.22588100000000005 0.690531 0.417722 1.0000\n O O22 1.0 0.3048169999999999 0.7611720000000003 0.923033 1.0000\n O O23 1.0 0.238828 0.695183 0.076967 1.0000\n O O24 1.0 0.23517599999999983 0.6922740000000002 0.741427 1.0000\n Cd Cd1 1.0 0.266044448 0.47916223300000016 0.794774012 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03bc3f3b-9f7f-4ebc-be8e-2eb11024abc2", "mp_id": "mp-1199851", "action_prompt": "Insert a Yb atom in the line between atoms at indices 30 and 32, and the inserted atom must be 0.53 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4C12O32\n_chemical_formula_sum \"Er4 C12 O32\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4C12O32Yb\n_chemical_formula_sum \"Er4 C12 O32 Yb1\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n Yb Yb1 1.0 0.9725118079999996 0.3472379040000001 0.441100932 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31519ba8-9ff8-45be-8917-a09f57c8be3f", "mp_id": "mp-760314", "action_prompt": "Insert a Lu atom in the line between atoms at indices 17 and 28, and the inserted atom must be 4.01 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O5F19Lu\n_chemical_formula_sum \"V6 O5 F19 Lu1\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n Lu Lu1 1.0 0.68937647 0.20563689500000004 0.704119577 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31d6c91f-76ee-4840-bb3f-adf982ffc23b", "mp_id": "mp-1219511", "action_prompt": "Insert a Pm atom in the line between atoms at indices 13 and 4, and the inserted atom must be 0.94 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4O16\n_chemical_formula_sum \"Sb4 O16\"\n_cell_length_a 7.37775671\n_cell_length_b 7.377756709999999\n_cell_length_c 7.37775671\n_cell_angle_alpha 120.42942317\n_cell_angle_beta 119.88450821\n_cell_angle_gamma 89.72899265999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.5 0.0 1.0000\n Sb Sb3 1.0 0.0 0.0 0.0 1.0000\n Sb Sb4 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9267349999999999 0.675392 0.851364 1.0000\n O O2 1.0 0.3240279999999998 0.075371 0.648636 1.0000\n O O3 1.0 0.9256659999999997 0.675666 0.25 1.0000\n O O4 1.0 0.3223829999999998 0.072383 0.25 1.0000\n O O5 1.0 0.9267349999999999 0.07537100000000004 0.251343 1.0000\n O O6 1.0 0.3240279999999998 0.675392 0.248657 1.0000\n O O7 1.0 0.07326499999999998 0.324608 0.148636 1.0000\n O O8 1.0 0.6759719999999997 0.924629 0.351364 1.0000\n O O9 1.0 0.07433399999999998 0.32433400000000007 0.75 1.0000\n O O10 1.0 0.677617 0.927617 0.75 1.0000\n O O11 1.0 0.07326500000000004 0.924629 0.748657 1.0000\n O O12 1.0 0.6759719999999997 0.324608 0.751343 1.0000\n O O13 1.0 0.37652799999999964 0.626528 0.75 1.0000\n O O14 1.0 0.6234719999999999 0.373472 0.25 1.0000\n O O15 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n O O16 1.0 0.4999999999999998 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4O16Pm\n_chemical_formula_sum \"Sb4 O16 Pm1\"\n_cell_length_a 7.37775671\n_cell_length_b 7.377756709999999\n_cell_length_c 7.37775671\n_cell_angle_alpha 120.42942317\n_cell_angle_beta 119.88450821\n_cell_angle_gamma 89.72899265999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.5 0.0 1.0000\n Sb Sb3 1.0 0.0 0.0 0.0 1.0000\n Sb Sb4 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9267349999999999 0.675392 0.851364 1.0000\n O O2 1.0 0.3240279999999998 0.075371 0.648636 1.0000\n O O3 1.0 0.9256659999999997 0.675666 0.25 1.0000\n O O4 1.0 0.3223829999999998 0.072383 0.25 1.0000\n O O5 1.0 0.9267349999999999 0.07537100000000004 0.251343 1.0000\n O O6 1.0 0.3240279999999998 0.675392 0.248657 1.0000\n O O7 1.0 0.07326499999999998 0.324608 0.148636 1.0000\n O O8 1.0 0.6759719999999997 0.924629 0.351364 1.0000\n O O9 1.0 0.07433399999999998 0.32433400000000007 0.75 1.0000\n O O10 1.0 0.677617 0.927617 0.75 1.0000\n O O11 1.0 0.07326500000000004 0.924629 0.748657 1.0000\n O O12 1.0 0.6759719999999997 0.324608 0.751343 1.0000\n O O13 1.0 0.37652799999999964 0.626528 0.75 1.0000\n O O14 1.0 0.6234719999999999 0.373472 0.25 1.0000\n O O15 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n O O16 1.0 0.4999999999999998 0.0 0.0 1.0000\n Pm Pm1 1.0 0.764060946 0.840094925 0.785173308 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa96a8d0-a1bb-40ce-b0a4-c79d0c19bcc0", "mp_id": "mp-1235023", "action_prompt": "Insert a Cl atom in the line between atoms at indices 12 and 3, and the inserted atom must be 4.08 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiZn2Fe4O8\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8Cl\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8 Cl1\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n Cl Cl1 1.0 0.96586306017 0.90402756395 0.1295551879400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0738ce3-419c-46ee-9b5b-17e0e66215fc", "mp_id": "mp-1276828", "action_prompt": "Insert a F atom in the line between atoms at indices 16 and 23, and the inserted atom must be 4.28 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4La4Co4O16\n_chemical_formula_sum \"Sr4 La4 Co4 O16\"\n_cell_length_a 3.8627761\n_cell_length_b 15.026006669999997\n_cell_length_c 6.829179679999999\n_cell_angle_alpha 80.67448944999998\n_cell_angle_beta 106.36904066999999\n_cell_angle_gamma 97.50810325\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.640144 0.409591 0.8734030000000003 1.0000\n Sr Sr2 1.0 0.63913 0.660263 0.62013 1.0000\n Sr Sr3 1.0 0.6408890000000004 0.909889 0.3728680000000001 1.0000\n Sr Sr4 1.0 0.639796 0.1602270000000001 0.12035300000000003 1.0000\n La La1 1.0 0.360411 0.589913 0.129065 1.0000\n La La2 1.0 0.3602480000000002 0.840629 0.878417 1.0000\n La La3 1.0 0.36000900000000013 0.08964000000000001 0.6294800000000002 1.0000\n La La4 1.0 0.36075600000000013 0.34059100000000014 0.378871 1.0000\n Co Co1 1.0 0.001396000000000022 0.750709 0.252246 1.0000\n Co Co2 1.0 0.004777000000000003 0.000909 0.008009 1.0000\n Co Co3 1.0 0.004934000000000069 0.500994 0.508156 1.0000\n Co Co4 1.0 0.0012809999999999762 0.250451 0.752364 1.0000\n O O1 1.0 0.835595 0.456156 0.215758 1.0000\n O O2 1.0 0.8359160000000007 0.7117450000000003 0.963753 1.0000\n O O3 1.0 0.8356490000000003 0.956305 0.715364 1.0000\n O O4 1.0 0.8359820000000004 0.2115940000000001 0.464045 1.0000\n O O5 1.0 0.1744050000000002 0.5443760000000003 0.803224 1.0000\n O O6 1.0 0.169599 0.791509 0.545411 1.0000\n O O7 1.0 0.17422500000000013 0.044198999999999995 0.303398 1.0000\n O O8 1.0 0.169675 0.291389 0.045622 1.0000\n O O9 1.0 0.496372 0.498362 0.49329700000000004 1.0000\n O O10 1.0 0.4931730000000002 0.7491430000000003 0.237746 1.0000\n O O11 1.0 0.49620100000000006 0.9982090000000001 0.992878 1.0000\n O O12 1.0 0.4930720000000002 0.248881 0.737885 1.0000\n O O13 1.0 0.9917239999999999 0.626902 0.355988 1.0000\n O O14 1.0 0.9964110000000003 0.8704780000000003 0.122621 1.0000\n O O15 1.0 0.99213 0.126659 0.856797 1.0000\n O O16 1.0 0.9961010000000005 0.370289 0.6228470000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4La4Co4O16F\n_chemical_formula_sum \"Sr4 La4 Co4 O16 F1\"\n_cell_length_a 3.8627761\n_cell_length_b 15.026006669999997\n_cell_length_c 6.829179679999999\n_cell_angle_alpha 80.67448944999998\n_cell_angle_beta 106.36904066999999\n_cell_angle_gamma 97.50810325\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.640144 0.409591 0.8734030000000003 1.0000\n Sr Sr2 1.0 0.63913 0.660263 0.62013 1.0000\n Sr Sr3 1.0 0.6408890000000004 0.909889 0.3728680000000001 1.0000\n Sr Sr4 1.0 0.639796 0.1602270000000001 0.12035300000000003 1.0000\n La La1 1.0 0.360411 0.589913 0.129065 1.0000\n La La2 1.0 0.3602480000000002 0.840629 0.878417 1.0000\n La La3 1.0 0.36000900000000013 0.08964000000000001 0.6294800000000002 1.0000\n La La4 1.0 0.36075600000000013 0.34059100000000014 0.378871 1.0000\n Co Co1 1.0 0.001396000000000022 0.750709 0.252246 1.0000\n Co Co2 1.0 0.004777000000000003 0.000909 0.008009 1.0000\n Co Co3 1.0 0.004934000000000069 0.500994 0.508156 1.0000\n Co Co4 1.0 0.0012809999999999762 0.250451 0.752364 1.0000\n O O1 1.0 0.835595 0.456156 0.215758 1.0000\n O O2 1.0 0.8359160000000007 0.7117450000000003 0.963753 1.0000\n O O3 1.0 0.8356490000000003 0.956305 0.715364 1.0000\n O O4 1.0 0.8359820000000004 0.2115940000000001 0.464045 1.0000\n O O5 1.0 0.1744050000000002 0.5443760000000003 0.803224 1.0000\n O O6 1.0 0.169599 0.791509 0.545411 1.0000\n O O7 1.0 0.17422500000000013 0.044198999999999995 0.303398 1.0000\n O O8 1.0 0.169675 0.291389 0.045622 1.0000\n O O9 1.0 0.496372 0.498362 0.49329700000000004 1.0000\n O O10 1.0 0.4931730000000002 0.7491430000000003 0.237746 1.0000\n O O11 1.0 0.49620100000000006 0.9982090000000001 0.992878 1.0000\n O O12 1.0 0.4930720000000002 0.248881 0.737885 1.0000\n O O13 1.0 0.9917239999999999 0.626902 0.355988 1.0000\n O O14 1.0 0.9964110000000003 0.8704780000000003 0.122621 1.0000\n O O15 1.0 0.99213 0.126659 0.856797 1.0000\n O O16 1.0 0.9961010000000005 0.370289 0.6228470000000002 1.0000\n F F1 1.0 0.4541946260000002 0.28493139 0.745856358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa9e8f7d-8597-495f-98d0-5de72ad8e9f8", "mp_id": "mp-1224390", "action_prompt": "Insert a K atom in the line between atoms at indices 9 and 8, and the inserted atom must be 3.81 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfAu9\n_chemical_formula_sum \"Hf1 Au9\"\n_cell_length_a 5.0602821\n_cell_length_b 5.0602821\n_cell_length_c 9.40062687\n_cell_angle_alpha 88.11660357\n_cell_angle_beta 88.11660357\n_cell_angle_gamma 47.58412455\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.7016564799999998 0.7016564800000004 0.9013159800000001 1.0000\n Au Au3 1.0 0.20277093 0.20277093000000004 0.40305157 1.0000\n Au Au4 1.0 0.7972290699999999 0.7972290700000002 0.59694843 1.0000\n Au Au5 1.0 0.29834352 0.29834352 0.09868402000000001 1.0000\n Au Au6 1.0 0.3999349399999999 0.3999349400000002 0.79729078 1.0000\n Au Au7 1.0 0.90833217 0.9083321700000001 0.30227844 1.0000\n Au Au8 1.0 0.09166782999999994 0.09166783000000002 0.69772156 1.0000\n Au Au9 1.0 0.6000650599999999 0.6000650600000001 0.20270922 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfAu9K\n_chemical_formula_sum \"Hf1 Au9 K1\"\n_cell_length_a 5.0602821\n_cell_length_b 5.0602821\n_cell_length_c 9.40062687\n_cell_angle_alpha 88.11660357\n_cell_angle_beta 88.11660357\n_cell_angle_gamma 47.58412455\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.7016564799999998 0.7016564800000004 0.9013159800000001 1.0000\n Au Au3 1.0 0.20277093 0.20277093000000004 0.40305157 1.0000\n Au Au4 1.0 0.7972290699999999 0.7972290700000002 0.59694843 1.0000\n Au Au5 1.0 0.29834352 0.29834352 0.09868402000000001 1.0000\n Au Au6 1.0 0.3999349399999999 0.3999349400000002 0.79729078 1.0000\n Au Au7 1.0 0.90833217 0.9083321700000001 0.30227844 1.0000\n Au Au8 1.0 0.09166782999999994 0.09166783000000002 0.69772156 1.0000\n Au Au9 1.0 0.6000650599999999 0.6000650600000001 0.20270922 1.0000\n K K1 1.0 0.30214428322 0.3021442832200001 0.4927864512399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "69298dfb-363b-4b13-a806-25cda75571cf", "mp_id": "mp-776479", "action_prompt": "Insert a Ge atom in the line between atoms at indices 19 and 5, and the inserted atom must be 5.02 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y8I40\n_chemical_formula_sum \"Ba8 Y8 I40\"\n_cell_length_a 11.742243\n_cell_length_b 13.92138\n_cell_length_c 20.307581560000003\n_cell_angle_alpha 51.23487621000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.717394 0.3317569999999997 0.8605720000000003 1.0000\n Ba Ba2 1.0 0.733975 0.7986039999999999 0.4613200000000002 1.0000\n Ba Ba3 1.0 0.217394 0.668243 0.639428 1.0000\n Ba Ba4 1.0 0.233975 0.201396 0.03868000000000002 1.0000\n Ba Ba5 1.0 0.766025 0.7986039999999996 0.9613200000000003 1.0000\n Ba Ba6 1.0 0.782606 0.3317570000000001 0.360572 1.0000\n Ba Ba7 1.0 0.266025 0.20139599999999966 0.5386800000000004 1.0000\n Ba Ba8 1.0 0.282606 0.668243 0.139428 1.0000\n Y Y1 1.0 0.191762 0.21239899999999973 0.8071590000000003 1.0000\n Y Y2 1.0 0.22178900000000001 0.7909910000000001 0.335981 1.0000\n Y Y3 1.0 0.7217890000000001 0.20900900000000003 0.164019 1.0000\n Y Y4 1.0 0.691762 0.7876009999999996 0.6928410000000004 1.0000\n Y Y5 1.0 0.308238 0.2123989999999998 0.3071590000000002 1.0000\n Y Y6 1.0 0.278211 0.7909909999999997 0.8359810000000003 1.0000\n Y Y7 1.0 0.778211 0.20900900000000008 0.664019 1.0000\n Y Y8 1.0 0.808238 0.7876009999999999 0.1928410000000001 1.0000\n I I1 1.0 0.23062600000000003 0.41965899999999967 0.6260620000000003 1.0000\n I I2 1.0 0.8185000000000001 0.009402999999999998 0.007557000000000003 1.0000\n I I3 1.0 0.780179 0.44458199999999953 0.6394220000000004 1.0000\n I I4 1.0 0.39932500000000004 0.2826789999999996 0.8570330000000004 1.0000\n I I5 1.0 0.367972 0.902198 0.18219400000000008 1.0000\n I I6 1.0 0.025089 0.889014 0.20758200000000007 1.0000\n I I7 1.0 0.049711000000000005 0.3712939999999997 0.8302920000000004 1.0000\n I I8 1.0 0.410362 0.7361009999999997 0.45357200000000014 1.0000\n I I9 1.0 0.042723 0.7288729999999999 0.46568800000000016 1.0000\n I I10 1.0 0.686179 0.933125 0.23849700000000007 1.0000\n I I11 1.0 0.549711 0.6287060000000001 0.669708 1.0000\n I I12 1.0 0.186179 0.066875 0.261503 1.0000\n I I13 1.0 0.542723 0.2711269999999999 0.03431200000000002 1.0000\n I I14 1.0 0.9103620000000001 0.263899 0.04642800000000002 1.0000\n I I15 1.0 0.899325 0.7173209999999999 0.642967 1.0000\n I I16 1.0 0.280179 0.5554179999999995 0.8605780000000003 1.0000\n I I17 1.0 0.525089 0.11098599999999996 0.292418 1.0000\n I I18 1.0 0.867972 0.09780199999999985 0.31780600000000014 1.0000\n I I19 1.0 0.730626 0.5803409999999997 0.8739380000000003 1.0000\n I I20 1.0 0.3185 0.9905969999999996 0.4924430000000002 1.0000\n I I21 1.0 0.6815 0.009402999999999963 0.507557 1.0000\n I I22 1.0 0.269374 0.41965899999999995 0.126062 1.0000\n I I23 1.0 0.132028 0.9021980000000002 0.682194 1.0000\n I I24 1.0 0.4749110000000001 0.8890139999999993 0.7075820000000004 1.0000\n I I25 1.0 0.7198210000000002 0.4445819999999999 0.13942200000000007 1.0000\n I I26 1.0 0.100675 0.2826789999999999 0.35703300000000016 1.0000\n I I27 1.0 0.089638 0.7361009999999997 0.9535720000000003 1.0000\n I I28 1.0 0.457277 0.7288729999999997 0.9656880000000003 1.0000\n I I29 1.0 0.8138210000000001 0.9331249999999995 0.7384970000000003 1.0000\n I I30 1.0 0.450289 0.371294 0.330292 1.0000\n I I31 1.0 0.313821 0.06687499999999966 0.7615030000000004 1.0000\n I I32 1.0 0.9572770000000002 0.271127 0.534312 1.0000\n I I33 1.0 0.589638 0.2638989999999997 0.5464280000000004 1.0000\n I I34 1.0 0.950289 0.6287059999999999 0.169708 1.0000\n I I35 1.0 0.974911 0.11098599999999977 0.7924180000000003 1.0000\n I I36 1.0 0.632028 0.09780199999999992 0.817806 1.0000\n I I37 1.0 0.600675 0.7173209999999999 0.1429670000000001 1.0000\n I I38 1.0 0.21982100000000002 0.5554179999999997 0.3605780000000002 1.0000\n I I39 1.0 0.18150000000000002 0.9905969999999997 0.992443 1.0000\n I I40 1.0 0.769374 0.580341 0.37393800000000016 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y8I40Ge\n_chemical_formula_sum \"Ba8 Y8 I40 Ge1\"\n_cell_length_a 11.742243\n_cell_length_b 13.92138\n_cell_length_c 20.307581560000003\n_cell_angle_alpha 51.23487621000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.717394 0.3317569999999997 0.8605720000000003 1.0000\n Ba Ba2 1.0 0.733975 0.7986039999999999 0.4613200000000002 1.0000\n Ba Ba3 1.0 0.217394 0.668243 0.639428 1.0000\n Ba Ba4 1.0 0.233975 0.201396 0.03868000000000002 1.0000\n Ba Ba5 1.0 0.766025 0.7986039999999996 0.9613200000000003 1.0000\n Ba Ba6 1.0 0.782606 0.3317570000000001 0.360572 1.0000\n Ba Ba7 1.0 0.266025 0.20139599999999966 0.5386800000000004 1.0000\n Ba Ba8 1.0 0.282606 0.668243 0.139428 1.0000\n Y Y1 1.0 0.191762 0.21239899999999973 0.8071590000000003 1.0000\n Y Y2 1.0 0.22178900000000001 0.7909910000000001 0.335981 1.0000\n Y Y3 1.0 0.7217890000000001 0.20900900000000003 0.164019 1.0000\n Y Y4 1.0 0.691762 0.7876009999999996 0.6928410000000004 1.0000\n Y Y5 1.0 0.308238 0.2123989999999998 0.3071590000000002 1.0000\n Y Y6 1.0 0.278211 0.7909909999999997 0.8359810000000003 1.0000\n Y Y7 1.0 0.778211 0.20900900000000008 0.664019 1.0000\n Y Y8 1.0 0.808238 0.7876009999999999 0.1928410000000001 1.0000\n I I1 1.0 0.23062600000000003 0.41965899999999967 0.6260620000000003 1.0000\n I I2 1.0 0.8185000000000001 0.009402999999999998 0.007557000000000003 1.0000\n I I3 1.0 0.780179 0.44458199999999953 0.6394220000000004 1.0000\n I I4 1.0 0.39932500000000004 0.2826789999999996 0.8570330000000004 1.0000\n I I5 1.0 0.367972 0.902198 0.18219400000000008 1.0000\n I I6 1.0 0.025089 0.889014 0.20758200000000007 1.0000\n I I7 1.0 0.049711000000000005 0.3712939999999997 0.8302920000000004 1.0000\n I I8 1.0 0.410362 0.7361009999999997 0.45357200000000014 1.0000\n I I9 1.0 0.042723 0.7288729999999999 0.46568800000000016 1.0000\n I I10 1.0 0.686179 0.933125 0.23849700000000007 1.0000\n I I11 1.0 0.549711 0.6287060000000001 0.669708 1.0000\n I I12 1.0 0.186179 0.066875 0.261503 1.0000\n I I13 1.0 0.542723 0.2711269999999999 0.03431200000000002 1.0000\n I I14 1.0 0.9103620000000001 0.263899 0.04642800000000002 1.0000\n I I15 1.0 0.899325 0.7173209999999999 0.642967 1.0000\n I I16 1.0 0.280179 0.5554179999999995 0.8605780000000003 1.0000\n I I17 1.0 0.525089 0.11098599999999996 0.292418 1.0000\n I I18 1.0 0.867972 0.09780199999999985 0.31780600000000014 1.0000\n I I19 1.0 0.730626 0.5803409999999997 0.8739380000000003 1.0000\n I I20 1.0 0.3185 0.9905969999999996 0.4924430000000002 1.0000\n I I21 1.0 0.6815 0.009402999999999963 0.507557 1.0000\n I I22 1.0 0.269374 0.41965899999999995 0.126062 1.0000\n I I23 1.0 0.132028 0.9021980000000002 0.682194 1.0000\n I I24 1.0 0.4749110000000001 0.8890139999999993 0.7075820000000004 1.0000\n I I25 1.0 0.7198210000000002 0.4445819999999999 0.13942200000000007 1.0000\n I I26 1.0 0.100675 0.2826789999999999 0.35703300000000016 1.0000\n I I27 1.0 0.089638 0.7361009999999997 0.9535720000000003 1.0000\n I I28 1.0 0.457277 0.7288729999999997 0.9656880000000003 1.0000\n I I29 1.0 0.8138210000000001 0.9331249999999995 0.7384970000000003 1.0000\n I I30 1.0 0.450289 0.371294 0.330292 1.0000\n I I31 1.0 0.313821 0.06687499999999966 0.7615030000000004 1.0000\n I I32 1.0 0.9572770000000002 0.271127 0.534312 1.0000\n I I33 1.0 0.589638 0.2638989999999997 0.5464280000000004 1.0000\n I I34 1.0 0.950289 0.6287059999999999 0.169708 1.0000\n I I35 1.0 0.974911 0.11098599999999977 0.7924180000000003 1.0000\n I I36 1.0 0.632028 0.09780199999999992 0.817806 1.0000\n I I37 1.0 0.600675 0.7173209999999999 0.1429670000000001 1.0000\n I I38 1.0 0.21982100000000002 0.5554179999999997 0.3605780000000002 1.0000\n I I39 1.0 0.18150000000000002 0.9905969999999997 0.992443 1.0000\n I I40 1.0 0.769374 0.580341 0.37393800000000016 1.0000\n Ge Ge1 1.0 0.579850351 0.30579473799999973 0.6231998690000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "969a6859-d7f8-40ce-9b78-71e74942a2d5", "mp_id": "mp-9855", "action_prompt": "Insert a Au atom in the line between atoms at indices 11 and 6, and the inserted atom must be 0.53 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Hf2Cu2S6\n_chemical_formula_sum \"K2 Hf2 Cu2 S6\"\n_cell_length_a 3.732264\n_cell_length_b 7.390573709999999\n_cell_length_c 9.762009\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 104.62559602000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25468199999999996 0.509364 0.24999999999999994 1.0000\n K K2 1.0 0.7453179999999997 0.4906360000000002 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Hf Hf2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.534552 0.069104 0.24999999999999994 1.0000\n Cu Cu2 1.0 0.465448 0.9308960000000003 0.75 1.0000\n S S1 1.0 0.38062400000000013 0.7612480000000003 0.551186 1.0000\n S S2 1.0 0.619376 0.238752 0.448814 1.0000\n S S3 1.0 0.619376 0.238752 0.05118599999999999 1.0000\n S S4 1.0 0.063108 0.126216 0.75 1.0000\n S S5 1.0 0.9368920000000001 0.8737840000000001 0.24999999999999994 1.0000\n S S6 1.0 0.38062400000000013 0.7612480000000003 0.948814 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Hf2Cu2S6Au\n_chemical_formula_sum \"K2 Hf2 Cu2 S6 Au1\"\n_cell_length_a 3.732264\n_cell_length_b 7.390573709999999\n_cell_length_c 9.762009\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 104.62559602000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25468199999999996 0.509364 0.24999999999999994 1.0000\n K K2 1.0 0.7453179999999997 0.4906360000000002 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Hf Hf2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.534552 0.069104 0.24999999999999994 1.0000\n Cu Cu2 1.0 0.465448 0.9308960000000003 0.75 1.0000\n S S1 1.0 0.38062400000000013 0.7612480000000003 0.551186 1.0000\n S S2 1.0 0.619376 0.238752 0.448814 1.0000\n S S3 1.0 0.619376 0.238752 0.05118599999999999 1.0000\n S S4 1.0 0.063108 0.126216 0.75 1.0000\n S S5 1.0 0.9368920000000001 0.8737840000000001 0.24999999999999994 1.0000\n S S6 1.0 0.38062400000000013 0.7612480000000003 0.948814 1.0000\n Au Au1 1.0 0.38062400000000013 0.7612480000000003 0.8947365920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d4b714b-30e3-46b2-b36a-4671c05d417f", "mp_id": "mp-2240631", "action_prompt": "Insert a Rb atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.87 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiCo2O6\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6\"\n_cell_length_a 6.46033923\n_cell_length_b 2.9798687099999994\n_cell_length_c 6.017675279999999\n_cell_angle_alpha 91.69648976\n_cell_angle_beta 101.10467135\n_cell_angle_gamma 76.95590099\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.33199 0.31529 0.832584 1.0000\n Ti Ti1 1.0 0.333139 0.409089 0.331811 1.0000\n Co Co1 1.0 0.956211 0.026449 0.029212999999999996 1.0000\n Co Co2 1.0 0.7092579999999999 0.61907 0.641727 1.0000\n O O1 1.0 0.02474199999999998 0.44894 0.24965999999999997 1.0000\n O O2 1.0 0.333472 0.826474 0.571795 1.0000\n O O3 1.0 0.6606329999999999 0.13661200000000004 0.8601459999999999 1.0000\n O O4 1.0 0.3316859999999999 0.824151 0.098698 1.0000\n O O5 1.0 0.640009 0.18226800000000007 0.421452 1.0000\n O O6 1.0 0.004353999999999986 0.512618 0.8098319999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiCo2O6Rb\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6 Rb1\"\n_cell_length_a 6.46033923\n_cell_length_b 2.9798687099999994\n_cell_length_c 6.017675279999999\n_cell_angle_alpha 91.69648976\n_cell_angle_beta 101.10467135\n_cell_angle_gamma 76.95590099\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.33199 0.31529 0.832584 1.0000\n Ti Ti1 1.0 0.333139 0.409089 0.331811 1.0000\n Co Co1 1.0 0.956211 0.026449 0.029212999999999996 1.0000\n Co Co2 1.0 0.7092579999999999 0.61907 0.641727 1.0000\n O O1 1.0 0.02474199999999998 0.44894 0.24965999999999997 1.0000\n O O2 1.0 0.333472 0.826474 0.571795 1.0000\n O O3 1.0 0.6606329999999999 0.13661200000000004 0.8601459999999999 1.0000\n O O4 1.0 0.3316859999999999 0.824151 0.098698 1.0000\n O O5 1.0 0.640009 0.18226800000000007 0.421452 1.0000\n O O6 1.0 0.004353999999999986 0.512618 0.8098319999999999 1.0000\n Rb Rb1 1.0 0.8288079 0.189180208 0.04338794 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bf5d835-fbba-43b5-967d-0e6a1aeac61b", "mp_id": "mp-1223327", "action_prompt": "Insert a Rf atom in the line between atoms at indices 7 and 4, and the inserted atom must be 2.53 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4C2O10\n_chemical_formula_sum \"La4 C2 O10\"\n_cell_length_a 4.09957479\n_cell_length_b 4.09957479\n_cell_length_c 15.98046\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.24407791\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.665316 0.332451 0.40527599999999986 1.0000\n La La2 1.0 0.332451 0.665316 0.594724 1.0000\n La La3 1.0 0.332451 0.665316 0.9052759999999996 1.0000\n La La4 1.0 0.665316 0.332451 0.094724 1.0000\n C C1 1.0 0.135065 0.06755 0.24999999999999992 1.0000\n C C2 1.0 0.06755 0.135065 0.75 1.0000\n O O1 1.0 0.963741 0.9811669999999998 0.321776 1.0000\n O O2 1.0 0.981167 0.963741 0.6782239999999997 1.0000\n O O3 1.0 0.981167 0.963741 0.821776 1.0000\n O O4 1.0 0.963741 0.9811669999999998 0.178224 1.0000\n O O5 1.0 0.665463 0.330779 0.943133 1.0000\n O O6 1.0 0.330779 0.665463 0.05686699999999998 1.0000\n O O7 1.0 0.330779 0.665463 0.44313299999999983 1.0000\n O O8 1.0 0.665463 0.330779 0.5568669999999997 1.0000\n O O9 1.0 0.49532599999999993 0.249464 0.24999999999999992 1.0000\n O O10 1.0 0.24946400000000002 0.495326 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4C2O10Rf\n_chemical_formula_sum \"La4 C2 O10 Rf1\"\n_cell_length_a 4.09957479\n_cell_length_b 4.09957479\n_cell_length_c 15.98046\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.24407791\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.665316 0.332451 0.40527599999999986 1.0000\n La La2 1.0 0.332451 0.665316 0.594724 1.0000\n La La3 1.0 0.332451 0.665316 0.9052759999999996 1.0000\n La La4 1.0 0.665316 0.332451 0.094724 1.0000\n C C1 1.0 0.135065 0.06755 0.24999999999999992 1.0000\n C C2 1.0 0.06755 0.135065 0.75 1.0000\n O O1 1.0 0.963741 0.9811669999999998 0.321776 1.0000\n O O2 1.0 0.981167 0.963741 0.6782239999999997 1.0000\n O O3 1.0 0.981167 0.963741 0.821776 1.0000\n O O4 1.0 0.963741 0.9811669999999998 0.178224 1.0000\n O O5 1.0 0.665463 0.330779 0.943133 1.0000\n O O6 1.0 0.330779 0.665463 0.05686699999999998 1.0000\n O O7 1.0 0.330779 0.665463 0.44313299999999983 1.0000\n O O8 1.0 0.665463 0.330779 0.5568669999999997 1.0000\n O O9 1.0 0.49532599999999993 0.249464 0.24999999999999992 1.0000\n O O10 1.0 0.24946400000000002 0.495326 0.75 1.0000\n Rf Rf1 1.0 0.7044916459999999 0.6706865429999999 0.5381947519999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfac8e81-5e82-42a4-b0cd-1c6bb4bc1330", "mp_id": "mp-20461", "action_prompt": "Insert a Ni atom in the line between atoms at indices 5 and 2, and the inserted atom must be 1.35 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Pb2O6\n_chemical_formula_sum \"Ba2 Pb2 O6\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Pb2O6Ni\n_chemical_formula_sum \"Ba2 Pb2 O6 Ni1\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.37600684000000006 0.07000684000000004 0.5236796399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6e58960-d56f-4925-8ecc-ac7935b47450", "mp_id": "mp-738612", "action_prompt": "Insert a Sn atom in the line between atoms at indices 68 and 61, and the inserted atom must be 2.05 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2H32C6N16O14\n_chemical_formula_sum \"Zn2 H32 C6 N16 O14\"\n_cell_length_a 8.21034901\n_cell_length_b 8.210349010000002\n_cell_length_c 10.52835642\n_cell_angle_alpha 67.70202015\n_cell_angle_beta 67.70202015\n_cell_angle_gamma 83.08920301\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.925243 0.083625 0.004183000000000002 1.0000\n Zn Zn2 1.0 0.083625 0.9252430000000001 0.504183 1.0000\n H H1 1.0 0.617128 0.983999 0.003139 1.0000\n H H2 1.0 0.983999 0.617128 0.503139 1.0000\n H H3 1.0 0.7690649999999999 0.9021719999999998 0.8913790000000001 1.0000\n H H4 1.0 0.9021719999999999 0.769065 0.391379 1.0000\n H H5 1.0 0.644274 0.654947 0.106955 1.0000\n H H6 1.0 0.6549469999999994 0.644274 0.606955 1.0000\n H H7 1.0 0.14503999999999992 0.86313 0.889962 1.0000\n H H8 1.0 0.8631299999999997 0.14503999999999984 0.389962 1.0000\n H H9 1.0 0.16504899999999995 0.053105999999999993 0.745924 1.0000\n H H10 1.0 0.053105999999999993 0.16504900000000003 0.245924 1.0000\n H H11 1.0 0.415252 0.974508 0.841215 1.0000\n H H12 1.0 0.9745080000000005 0.4152519999999997 0.341215 1.0000\n H H13 1.0 0.032626000000000016 0.40595300000000006 0.78334 1.0000\n H H14 1.0 0.40595299999999995 0.032625999999999995 0.28334 1.0000\n H H15 1.0 0.860543 0.334927 0.765905 1.0000\n H H16 1.0 0.334927 0.8605429999999997 0.265905 1.0000\n H H17 1.0 0.754584 0.557436 0.863187 1.0000\n H H18 1.0 0.5574359999999999 0.754584 0.3631870000000001 1.0000\n H H19 1.0 0.063686 0.511013 0.017786 1.0000\n H H20 1.0 0.511013 0.06368600000000002 0.517786 1.0000\n H H21 1.0 0.18350500000000006 0.607499 0.838716 1.0000\n H H22 1.0 0.6075 0.18350499999999997 0.3387160000000001 1.0000\n H H23 1.0 0.31283999999999995 0.557126 0.06758800000000001 1.0000\n H H24 1.0 0.557126 0.31284 0.567588 1.0000\n H H25 1.0 0.4279720000000001 0.6250309999999999 0.8864950000000001 1.0000\n H H26 1.0 0.6250309999999997 0.42797199999999963 0.38649500000000014 1.0000\n H H27 1.0 0.349501 0.40775599999999973 0.9827540000000001 1.0000\n H H28 1.0 0.40775599999999995 0.34950099999999995 0.48275400000000007 1.0000\n H H29 1.0 0.12989400000000004 0.757736 0.185368 1.0000\n H H30 1.0 0.7577359999999994 0.129894 0.685368 1.0000\n H H31 1.0 0.2166220000000001 0.6124259999999997 0.287087 1.0000\n H H32 1.0 0.612426 0.21662199999999998 0.787087 1.0000\n C C1 1.0 0.8120429999999998 0.7160319999999998 0.190064 1.0000\n C C2 1.0 0.7160319999999999 0.812043 0.6900640000000001 1.0000\n C C3 1.0 0.2870460000000001 0.12991599999999995 0.963961 1.0000\n C C4 1.0 0.129916 0.287046 0.46396100000000007 1.0000\n C C5 1.0 0.68498 0.356993 0.066914 1.0000\n C C6 1.0 0.356993 0.6849799999999999 0.566914 1.0000\n N N1 1.0 0.7356959999999998 0.921782 0.9892310000000002 1.0000\n N N2 1.0 0.9217819999999994 0.735696 0.489231 1.0000\n N N3 1.0 0.71024 0.756925 0.10613 1.0000\n N N4 1.0 0.7569249999999997 0.7102399999999998 0.6061300000000002 1.0000\n N N5 1.0 0.154136 0.999045 0.854328 1.0000\n N N6 1.0 0.9990449999999998 0.15413599999999997 0.354328 1.0000\n N N7 1.0 0.30555899999999997 0.048559 0.866328 1.0000\n N N8 1.0 0.04855899999999995 0.3055589999999999 0.3663280000000001 1.0000\n N N9 1.0 0.9107589999999999 0.34351300000000007 0.840028 1.0000\n N N10 1.0 0.34351299999999996 0.9107589999999999 0.34002800000000005 1.0000\n N N11 1.0 0.7980949999999999 0.44314699999999996 0.9222340000000001 1.0000\n N N12 1.0 0.4431469999999999 0.798095 0.42223400000000016 1.0000\n N N13 1.0 0.32224699999999995 0.538771 0.9728680000000001 1.0000\n N N14 1.0 0.538771 0.32224700000000006 0.472868 1.0000\n N N15 1.0 0.16351200000000002 0.601396 0.943146 1.0000\n N N16 1.0 0.6013959999999999 0.16351199999999996 0.44314600000000004 1.0000\n O O1 1.0 0.910058 0.8365699999999997 0.178051 1.0000\n O O2 1.0 0.8365699999999995 0.910058 0.6780510000000001 1.0000\n O O3 1.0 0.798926 0.5580120000000001 0.281877 1.0000\n O O4 1.0 0.5580119999999998 0.7989259999999999 0.781877 1.0000\n O O5 1.0 0.132813 0.170443 0.036845 1.0000\n O O6 1.0 0.170443 0.13281299999999996 0.536845 1.0000\n O O7 1.0 0.42828299999999997 0.16819199999999995 0.9722650000000002 1.0000\n O O8 1.0 0.16819200000000004 0.428283 0.472265 1.0000\n O O9 1.0 0.7139159999999999 0.19427600000000003 0.131923 1.0000\n O O10 1.0 0.19427600000000003 0.713916 0.631923 1.0000\n O O11 1.0 0.5670039999999996 0.448277 0.125224 1.0000\n O O12 1.0 0.4482769999999997 0.567004 0.625224 1.0000\n O O13 1.0 0.245138 0.711328 0.19071000000000005 1.0000\n O O14 1.0 0.711328 0.245138 0.69071 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2H32C6N16O14Sn\n_chemical_formula_sum \"Zn2 H32 C6 N16 O14 Sn1\"\n_cell_length_a 8.21034901\n_cell_length_b 8.210349010000002\n_cell_length_c 10.52835642\n_cell_angle_alpha 67.70202015\n_cell_angle_beta 67.70202015\n_cell_angle_gamma 83.08920301\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.925243 0.083625 0.004183000000000002 1.0000\n Zn Zn2 1.0 0.083625 0.9252430000000001 0.504183 1.0000\n H H1 1.0 0.617128 0.983999 0.003139 1.0000\n H H2 1.0 0.983999 0.617128 0.503139 1.0000\n H H3 1.0 0.7690649999999999 0.9021719999999998 0.8913790000000001 1.0000\n H H4 1.0 0.9021719999999999 0.769065 0.391379 1.0000\n H H5 1.0 0.644274 0.654947 0.106955 1.0000\n H H6 1.0 0.6549469999999994 0.644274 0.606955 1.0000\n H H7 1.0 0.14503999999999992 0.86313 0.889962 1.0000\n H H8 1.0 0.8631299999999997 0.14503999999999984 0.389962 1.0000\n H H9 1.0 0.16504899999999995 0.053105999999999993 0.745924 1.0000\n H H10 1.0 0.053105999999999993 0.16504900000000003 0.245924 1.0000\n H H11 1.0 0.415252 0.974508 0.841215 1.0000\n H H12 1.0 0.9745080000000005 0.4152519999999997 0.341215 1.0000\n H H13 1.0 0.032626000000000016 0.40595300000000006 0.78334 1.0000\n H H14 1.0 0.40595299999999995 0.032625999999999995 0.28334 1.0000\n H H15 1.0 0.860543 0.334927 0.765905 1.0000\n H H16 1.0 0.334927 0.8605429999999997 0.265905 1.0000\n H H17 1.0 0.754584 0.557436 0.863187 1.0000\n H H18 1.0 0.5574359999999999 0.754584 0.3631870000000001 1.0000\n H H19 1.0 0.063686 0.511013 0.017786 1.0000\n H H20 1.0 0.511013 0.06368600000000002 0.517786 1.0000\n H H21 1.0 0.18350500000000006 0.607499 0.838716 1.0000\n H H22 1.0 0.6075 0.18350499999999997 0.3387160000000001 1.0000\n H H23 1.0 0.31283999999999995 0.557126 0.06758800000000001 1.0000\n H H24 1.0 0.557126 0.31284 0.567588 1.0000\n H H25 1.0 0.4279720000000001 0.6250309999999999 0.8864950000000001 1.0000\n H H26 1.0 0.6250309999999997 0.42797199999999963 0.38649500000000014 1.0000\n H H27 1.0 0.349501 0.40775599999999973 0.9827540000000001 1.0000\n H H28 1.0 0.40775599999999995 0.34950099999999995 0.48275400000000007 1.0000\n H H29 1.0 0.12989400000000004 0.757736 0.185368 1.0000\n H H30 1.0 0.7577359999999994 0.129894 0.685368 1.0000\n H H31 1.0 0.2166220000000001 0.6124259999999997 0.287087 1.0000\n H H32 1.0 0.612426 0.21662199999999998 0.787087 1.0000\n C C1 1.0 0.8120429999999998 0.7160319999999998 0.190064 1.0000\n C C2 1.0 0.7160319999999999 0.812043 0.6900640000000001 1.0000\n C C3 1.0 0.2870460000000001 0.12991599999999995 0.963961 1.0000\n C C4 1.0 0.129916 0.287046 0.46396100000000007 1.0000\n C C5 1.0 0.68498 0.356993 0.066914 1.0000\n C C6 1.0 0.356993 0.6849799999999999 0.566914 1.0000\n N N1 1.0 0.7356959999999998 0.921782 0.9892310000000002 1.0000\n N N2 1.0 0.9217819999999994 0.735696 0.489231 1.0000\n N N3 1.0 0.71024 0.756925 0.10613 1.0000\n N N4 1.0 0.7569249999999997 0.7102399999999998 0.6061300000000002 1.0000\n N N5 1.0 0.154136 0.999045 0.854328 1.0000\n N N6 1.0 0.9990449999999998 0.15413599999999997 0.354328 1.0000\n N N7 1.0 0.30555899999999997 0.048559 0.866328 1.0000\n N N8 1.0 0.04855899999999995 0.3055589999999999 0.3663280000000001 1.0000\n N N9 1.0 0.9107589999999999 0.34351300000000007 0.840028 1.0000\n N N10 1.0 0.34351299999999996 0.9107589999999999 0.34002800000000005 1.0000\n N N11 1.0 0.7980949999999999 0.44314699999999996 0.9222340000000001 1.0000\n N N12 1.0 0.4431469999999999 0.798095 0.42223400000000016 1.0000\n N N13 1.0 0.32224699999999995 0.538771 0.9728680000000001 1.0000\n N N14 1.0 0.538771 0.32224700000000006 0.472868 1.0000\n N N15 1.0 0.16351200000000002 0.601396 0.943146 1.0000\n N N16 1.0 0.6013959999999999 0.16351199999999996 0.44314600000000004 1.0000\n O O1 1.0 0.910058 0.8365699999999997 0.178051 1.0000\n O O2 1.0 0.8365699999999995 0.910058 0.6780510000000001 1.0000\n O O3 1.0 0.798926 0.5580120000000001 0.281877 1.0000\n O O4 1.0 0.5580119999999998 0.7989259999999999 0.781877 1.0000\n O O5 1.0 0.132813 0.170443 0.036845 1.0000\n O O6 1.0 0.170443 0.13281299999999996 0.536845 1.0000\n O O7 1.0 0.42828299999999997 0.16819199999999995 0.9722650000000002 1.0000\n O O8 1.0 0.16819200000000004 0.428283 0.472265 1.0000\n O O9 1.0 0.7139159999999999 0.19427600000000003 0.131923 1.0000\n O O10 1.0 0.19427600000000003 0.713916 0.631923 1.0000\n O O11 1.0 0.5670039999999996 0.448277 0.125224 1.0000\n O O12 1.0 0.4482769999999997 0.567004 0.625224 1.0000\n O O13 1.0 0.245138 0.711328 0.19071000000000005 1.0000\n O O14 1.0 0.711328 0.245138 0.69071 1.0000\n Sn Sn1 1.0 0.21257098 0.4590954599999999 0.3416248600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bb8ae43-83a3-4082-a41c-a0ffc892e167", "mp_id": "mp-1192032", "action_prompt": "Insert a Lr atom in the line between atoms at indices 6 and 13, and the inserted atom must be 5.56 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaSr3Be3B3O9F4\n_chemical_formula_sum \"Na1 Sr3 Be3 B3 O9 F4\"\n_cell_length_a 6.76163682\n_cell_length_b 6.761636819999999\n_cell_length_c 6.76163698\n_cell_angle_alpha 103.68584915\n_cell_angle_beta 103.68584915\n_cell_angle_gamma 103.68584761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.283044 0.283044 0.283044 1.0000\n Sr Sr1 1.0 0.482526 0.87626 0.482526 1.0000\n Sr Sr2 1.0 0.482526 0.482526 0.87626 1.0000\n Sr Sr3 1.0 0.87626 0.48252600000000007 0.482526 1.0000\n Be Be1 1.0 0.069418 0.794344 0.069418 1.0000\n Be Be2 1.0 0.0694179999999999 0.0694179999999999 0.7943439999999998 1.0000\n Be Be3 1.0 0.7943439999999999 0.069418 0.069418 1.0000\n B B1 1.0 0.9340329999999998 0.397278 0.9340329999999999 1.0000\n B B2 1.0 0.9340329999999998 0.9340330000000001 0.397278 1.0000\n B B3 1.0 0.397278 0.9340330000000001 0.9340329999999999 1.0000\n O O1 1.0 0.310567 0.8366410000000001 0.065129 1.0000\n O O2 1.0 0.06512899999999995 0.310567 0.836641 1.0000\n O O3 1.0 0.8366409999999999 0.065129 0.310567 1.0000\n O O4 1.0 0.06512900000000002 0.8366410000000001 0.310567 1.0000\n O O5 1.0 0.3105669999999999 0.065129 0.836641 1.0000\n O O6 1.0 0.836641 0.310567 0.065129 1.0000\n O O7 1.0 0.8979059999999998 0.582559 0.8979059999999996 1.0000\n O O8 1.0 0.8979059999999998 0.897906 0.582559 1.0000\n O O9 1.0 0.582559 0.8979059999999998 0.8979059999999996 1.0000\n F F1 1.0 0.545741 0.263229 0.545741 1.0000\n F F2 1.0 0.5457409999999997 0.545741 0.263229 1.0000\n F F3 1.0 0.263229 0.545741 0.545741 1.0000\n F F4 1.0 0.9986359999999996 0.9986360000000001 0.9986359999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaSr3Be3B3O9F4Lr\n_chemical_formula_sum \"Na1 Sr3 Be3 B3 O9 F4 Lr1\"\n_cell_length_a 6.76163682\n_cell_length_b 6.761636819999999\n_cell_length_c 6.76163698\n_cell_angle_alpha 103.68584915\n_cell_angle_beta 103.68584915\n_cell_angle_gamma 103.68584761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.283044 0.283044 0.283044 1.0000\n Sr Sr1 1.0 0.482526 0.87626 0.482526 1.0000\n Sr Sr2 1.0 0.482526 0.482526 0.87626 1.0000\n Sr Sr3 1.0 0.87626 0.48252600000000007 0.482526 1.0000\n Be Be1 1.0 0.069418 0.794344 0.069418 1.0000\n Be Be2 1.0 0.0694179999999999 0.0694179999999999 0.7943439999999998 1.0000\n Be Be3 1.0 0.7943439999999999 0.069418 0.069418 1.0000\n B B1 1.0 0.9340329999999998 0.397278 0.9340329999999999 1.0000\n B B2 1.0 0.9340329999999998 0.9340330000000001 0.397278 1.0000\n B B3 1.0 0.397278 0.9340330000000001 0.9340329999999999 1.0000\n O O1 1.0 0.310567 0.8366410000000001 0.065129 1.0000\n O O2 1.0 0.06512899999999995 0.310567 0.836641 1.0000\n O O3 1.0 0.8366409999999999 0.065129 0.310567 1.0000\n O O4 1.0 0.06512900000000002 0.8366410000000001 0.310567 1.0000\n O O5 1.0 0.3105669999999999 0.065129 0.836641 1.0000\n O O6 1.0 0.836641 0.310567 0.065129 1.0000\n O O7 1.0 0.8979059999999998 0.582559 0.8979059999999996 1.0000\n O O8 1.0 0.8979059999999998 0.897906 0.582559 1.0000\n O O9 1.0 0.582559 0.8979059999999998 0.8979059999999996 1.0000\n F F1 1.0 0.545741 0.263229 0.545741 1.0000\n F F2 1.0 0.5457409999999997 0.545741 0.263229 1.0000\n F F3 1.0 0.263229 0.545741 0.545741 1.0000\n F F4 1.0 0.9986359999999996 0.9986360000000001 0.9986359999999997 1.0000\n Lr Lr1 1.0 0.2941025099999998 0.5957329779999999 0.23484621400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5648e475-9cee-4739-bcf2-2517a61e43eb", "mp_id": "mp-1203429", "action_prompt": "Insert a Ta atom in the line between atoms at indices 2 and 23, and the inserted atom must be 3.66 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm8B24Os4\n_chemical_formula_sum \"Tm8 B24 Os4\"\n_cell_length_a 3.61183316\n_cell_length_b 9.05426635\n_cell_length_c 11.41713141\n_cell_angle_alpha 90.00000214\n_cell_angle_beta 90.00000165\n_cell_angle_gamma 89.99999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.99999957 0.32094114 0.41412208 1.0000\n Tm Tm2 1.0 0.99999967 0.67905903 0.58587873 1.0000\n Tm Tm3 1.0 0.99999999 0.82094216 0.08587974 1.0000\n Tm Tm4 1.0 0.99999994 0.17905813 0.91411944 1.0000\n Tm Tm5 1.0 1.3999999999999998e-07 0.94415121 0.37352684999999997 1.0000\n Tm Tm6 1.0 1e-07 0.055849020000000006 0.62647322 1.0000\n Tm Tm7 1.0 8e-08 0.44415169 0.12647494 1.0000\n Tm Tm8 1.0 1.6e-07 0.55584869 0.87352505 1.0000\n B B1 1.0 0.50000002 0.5534926 0.4335091 1.0000\n B B2 1.0 0.50000002 0.44650723 0.56649193 1.0000\n B B3 1.0 0.49999989 0.05349295 0.066493 1.0000\n B B4 1.0 0.49999997 0.9465068699999999 0.93350613 1.0000\n B B5 1.0 0.50000002 0.74840529 0.42045711 1.0000\n B B6 1.0 0.4999999399999998 0.25159456 0.57954385 1.0000\n B B7 1.0 0.49999989 0.24840438 0.07954488 1.0000\n B B8 1.0 0.49999987999999984 0.75159561 0.92045429 1.0000\n B B9 1.0 0.4999999899999999 0.79142227 0.26624206 1.0000\n B B10 1.0 0.49999995999999985 0.20857748 0.7337582500000001 1.0000\n B B11 1.0 0.49999995 0.29142277 0.23376103 1.0000\n B B12 1.0 0.49999992 0.70857706 0.76623877 1.0000\n B B13 1.0 0.50000014 0.63147176 0.18489864 1.0000\n B B14 1.0 0.4999999399999998 0.36852848 0.8151015100000001 1.0000\n B B15 1.0 0.50000008 0.13147167 0.31510424 1.0000\n B B16 1.0 0.4999999999999999 0.86852866 0.68489579 1.0000\n B B17 1.0 0.50000002 0.98220679 0.21314465 1.0000\n B B18 1.0 0.50000004 0.01779309 0.7868550900000001 1.0000\n B B19 1.0 0.50000011 0.48220707 0.28685811 1.0000\n B B20 1.0 0.50000008 0.51779284 0.7131423700000001 1.0000\n B B21 1.0 0.50000009 0.6085509 0.03007775 1.0000\n B B22 1.0 0.50000005 0.39144951 0.9699216600000001 1.0000\n B B23 1.0 0.50000012 0.10855114 0.46992248 1.0000\n B B24 1.0 0.50000011 0.89144894 0.53007824 1.0000\n Os Os1 1.0 1e-08 0.6373135 0.32137011 1.0000\n Os Os2 1.0 6.000000000000001e-08 0.36268646 0.6786303500000002 1.0000\n Os Os3 1.0 5e-08 0.13731486 0.17863221 1.0000\n Os Os4 1.0 0.99999999 0.86268518 0.82136734 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm8B24Os4Ta\n_chemical_formula_sum \"Tm8 B24 Os4 Ta1\"\n_cell_length_a 3.61183316\n_cell_length_b 9.05426635\n_cell_length_c 11.41713141\n_cell_angle_alpha 90.00000214\n_cell_angle_beta 90.00000165\n_cell_angle_gamma 89.99999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.99999957 0.32094114 0.41412208 1.0000\n Tm Tm2 1.0 0.99999967 0.67905903 0.58587873 1.0000\n Tm Tm3 1.0 0.99999999 0.82094216 0.08587974 1.0000\n Tm Tm4 1.0 0.99999994 0.17905813 0.91411944 1.0000\n Tm Tm5 1.0 1.3999999999999998e-07 0.94415121 0.37352684999999997 1.0000\n Tm Tm6 1.0 1e-07 0.055849020000000006 0.62647322 1.0000\n Tm Tm7 1.0 8e-08 0.44415169 0.12647494 1.0000\n Tm Tm8 1.0 1.6e-07 0.55584869 0.87352505 1.0000\n B B1 1.0 0.50000002 0.5534926 0.4335091 1.0000\n B B2 1.0 0.50000002 0.44650723 0.56649193 1.0000\n B B3 1.0 0.49999989 0.05349295 0.066493 1.0000\n B B4 1.0 0.49999997 0.9465068699999999 0.93350613 1.0000\n B B5 1.0 0.50000002 0.74840529 0.42045711 1.0000\n B B6 1.0 0.4999999399999998 0.25159456 0.57954385 1.0000\n B B7 1.0 0.49999989 0.24840438 0.07954488 1.0000\n B B8 1.0 0.49999987999999984 0.75159561 0.92045429 1.0000\n B B9 1.0 0.4999999899999999 0.79142227 0.26624206 1.0000\n B B10 1.0 0.49999995999999985 0.20857748 0.7337582500000001 1.0000\n B B11 1.0 0.49999995 0.29142277 0.23376103 1.0000\n B B12 1.0 0.49999992 0.70857706 0.76623877 1.0000\n B B13 1.0 0.50000014 0.63147176 0.18489864 1.0000\n B B14 1.0 0.4999999399999998 0.36852848 0.8151015100000001 1.0000\n B B15 1.0 0.50000008 0.13147167 0.31510424 1.0000\n B B16 1.0 0.4999999999999999 0.86852866 0.68489579 1.0000\n B B17 1.0 0.50000002 0.98220679 0.21314465 1.0000\n B B18 1.0 0.50000004 0.01779309 0.7868550900000001 1.0000\n B B19 1.0 0.50000011 0.48220707 0.28685811 1.0000\n B B20 1.0 0.50000008 0.51779284 0.7131423700000001 1.0000\n B B21 1.0 0.50000009 0.6085509 0.03007775 1.0000\n B B22 1.0 0.50000005 0.39144951 0.9699216600000001 1.0000\n B B23 1.0 0.50000012 0.10855114 0.46992248 1.0000\n B B24 1.0 0.50000011 0.89144894 0.53007824 1.0000\n Os Os1 1.0 1e-08 0.6373135 0.32137011 1.0000\n Os Os2 1.0 6.000000000000001e-08 0.36268646 0.6786303500000002 1.0000\n Os Os3 1.0 5e-08 0.13731486 0.17863221 1.0000\n Os Os4 1.0 0.99999999 0.86268518 0.82136734 1.0000\n Ta Ta1 1.0 0.2579999951599999 0.845496794 0.3949720218 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2167e068-84ef-4128-b247-d55a562f7e87", "mp_id": "mp-1101765", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 9, and the inserted atom must be 5.84 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Rh4Se4\n_chemical_formula_sum \"Bi4 Rh4 Se4\"\n_cell_length_a 6.34286969\n_cell_length_b 6.34286969\n_cell_length_c 6.34286969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.12949149999999998 0.6294914999999999 0.8705084999999997 1.0000\n Bi Bi2 1.0 0.6294914999999999 0.8705084999999997 0.12949149999999998 1.0000\n Bi Bi3 1.0 0.8705084999999997 0.12949149999999998 0.6294914999999999 1.0000\n Bi Bi4 1.0 0.3705085 0.3705085 0.3705085 1.0000\n Rh Rh1 1.0 0.4871875 0.9871874999999997 0.5128124999999999 1.0000\n Rh Rh2 1.0 0.9871874999999997 0.5128124999999999 0.4871875 1.0000\n Rh Rh3 1.0 0.5128124999999999 0.4871875 0.9871874999999997 1.0000\n Rh Rh4 1.0 0.012812499999999996 0.012812499999999996 0.012812499999999996 1.0000\n Se Se1 1.0 0.8780421799999998 0.37804217999999995 0.12195781999999997 1.0000\n Se Se2 1.0 0.37804217999999995 0.12195781999999997 0.8780421799999998 1.0000\n Se Se3 1.0 0.12195781999999997 0.8780421799999998 0.37804217999999995 1.0000\n Se Se4 1.0 0.62195782 0.62195782 0.62195782 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Rh4Se4Np\n_chemical_formula_sum \"Bi4 Rh4 Se4 Np1\"\n_cell_length_a 6.34286969\n_cell_length_b 6.34286969\n_cell_length_c 6.34286969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.12949149999999998 0.6294914999999999 0.8705084999999997 1.0000\n Bi Bi2 1.0 0.6294914999999999 0.8705084999999997 0.12949149999999998 1.0000\n Bi Bi3 1.0 0.8705084999999997 0.12949149999999998 0.6294914999999999 1.0000\n Bi Bi4 1.0 0.3705085 0.3705085 0.3705085 1.0000\n Rh Rh1 1.0 0.4871875 0.9871874999999997 0.5128124999999999 1.0000\n Rh Rh2 1.0 0.9871874999999997 0.5128124999999999 0.4871875 1.0000\n Rh Rh3 1.0 0.5128124999999999 0.4871875 0.9871874999999997 1.0000\n Rh Rh4 1.0 0.012812499999999996 0.012812499999999996 0.012812499999999996 1.0000\n Se Se1 1.0 0.8780421799999998 0.37804217999999995 0.12195781999999997 1.0000\n Se Se2 1.0 0.37804217999999995 0.12195781999999997 0.8780421799999998 1.0000\n Se Se3 1.0 0.12195781999999997 0.8780421799999998 0.37804217999999995 1.0000\n Se Se4 1.0 0.62195782 0.62195782 0.62195782 1.0000\n Np Np1 1.0 0.41676537527999996 0.23723462472000004 0.7627653752799998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ea81738-5621-44cc-b4fe-b89feedfdea9", "mp_id": "mp-21286", "action_prompt": "Insert a Er atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.48 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Co4Ge4\n_chemical_formula_sum \"Mn4 Co4 Ge4\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Co4Ge4Er\n_chemical_formula_sum \"Mn4 Co4 Ge4 Er1\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n Er Er1 1.0 0.25 0.73092962112 0.73566748315 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b313c58-9d85-4e37-8906-badb5b914baa", "mp_id": "mp-31027", "action_prompt": "Insert a Pt atom in the line between atoms at indices 22 and 24, and the inserted atom must be 5.73 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc12Re8Si16\n_chemical_formula_sum \"Sc12 Re8 Si16\"\n_cell_length_a 10.15633872\n_cell_length_b 10.15633872\n_cell_length_c 13.69314321\n_cell_angle_alpha 55.95864628999999\n_cell_angle_beta 55.95864628999999\n_cell_angle_gamma 30.586560140000007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75164644 0.48108105 0.04658283 1.0000\n Sc Sc2 1.0 0.5321952600000001 0.30307338 0.15910789 1.0000\n Sc Sc3 1.0 0.5189189499999999 0.24835355999999997 0.45341717 1.0000\n Sc Sc4 1.0 0.46780473999999994 0.69692662 0.84089211 1.0000\n Sc Sc5 1.0 0.29284727999999993 0.03659042000000001 0.13830156999999998 1.0000\n Sc Sc6 1.0 0.96340958 0.70715272 0.36169843 1.0000\n Sc Sc7 1.0 0.7071527199999998 0.96340958 0.8616984299999999 1.0000\n Sc Sc8 1.0 0.036590419999999936 0.29284728 0.63830157 1.0000\n Sc Sc9 1.0 0.24835356 0.5189189500000003 0.9534171699999998 1.0000\n Sc Sc10 1.0 0.4810810499999999 0.75164644 0.54658283 1.0000\n Sc Sc11 1.0 0.3030733799999999 0.53219526 0.65910789 1.0000\n Sc Sc12 1.0 0.69692662 0.46780473999999994 0.34089210999999997 1.0000\n Re Re1 1.0 0.64410055 0.82712639 0.28303129 1.0000\n Re Re2 1.0 0.8271263900000002 0.6441005499999999 0.78303129 1.0000\n Re Re3 1.0 0.3558994499999999 0.17287361 0.71696871 1.0000\n Re Re4 1.0 0.17287361000000007 0.35589945 0.21696870999999995 1.0000\n Re Re5 1.0 0.13772428 0.9127031499999999 0.07644163 1.0000\n Re Re6 1.0 0.08729685000000009 0.8622757199999999 0.42355837 1.0000\n Re Re7 1.0 0.8622757199999999 0.08729685 0.92355837 1.0000\n Re Re8 1.0 0.91270315 0.13772428 0.57644163 1.0000\n Si Si1 1.0 0.89131485 0.10868515000000002 0.24999999999999994 1.0000\n Si Si2 1.0 0.10868515000000017 0.8913148499999999 0.75 1.0000\n Si Si3 1.0 0.3574472 0.6425528 0.24999999999999994 1.0000\n Si Si4 1.0 0.6425528000000001 0.3574472 0.75 1.0000\n Si Si5 1.0 0.003333679999999925 0.22843528000000002 0.87479132 1.0000\n Si Si6 1.0 0.7715647200000002 0.9966663199999998 0.62520868 1.0000\n Si Si7 1.0 0.99666632 0.7715647199999999 0.12520867999999996 1.0000\n Si Si8 1.0 0.22843528 0.0033336800000000177 0.37479131999999993 1.0000\n Si Si9 1.0 0.60258601 0.049211830000000005 0.07280449 1.0000\n Si Si10 1.0 0.9507881699999999 0.39741398999999994 0.42719551 1.0000\n Si Si11 1.0 0.39741399000000016 0.9507881699999999 0.92719551 1.0000\n Si Si12 1.0 0.04921183000000017 0.6025860099999999 0.57280449 1.0000\n Si Si13 1.0 0.3906322400000001 0.15265899000000005 0.3899942799999999 1.0000\n Si Si14 1.0 0.8473410099999998 0.60936776 0.11000572 1.0000\n Si Si15 1.0 0.6093677599999999 0.84734101 0.61000572 1.0000\n Si Si16 1.0 0.15265899000000013 0.3906322400000002 0.8899942799999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc12Re8Si16Pt\n_chemical_formula_sum \"Sc12 Re8 Si16 Pt1\"\n_cell_length_a 10.15633872\n_cell_length_b 10.15633872\n_cell_length_c 13.69314321\n_cell_angle_alpha 55.95864628999999\n_cell_angle_beta 55.95864628999999\n_cell_angle_gamma 30.586560140000007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75164644 0.48108105 0.04658283 1.0000\n Sc Sc2 1.0 0.5321952600000001 0.30307338 0.15910789 1.0000\n Sc Sc3 1.0 0.5189189499999999 0.24835355999999997 0.45341717 1.0000\n Sc Sc4 1.0 0.46780473999999994 0.69692662 0.84089211 1.0000\n Sc Sc5 1.0 0.29284727999999993 0.03659042000000001 0.13830156999999998 1.0000\n Sc Sc6 1.0 0.96340958 0.70715272 0.36169843 1.0000\n Sc Sc7 1.0 0.7071527199999998 0.96340958 0.8616984299999999 1.0000\n Sc Sc8 1.0 0.036590419999999936 0.29284728 0.63830157 1.0000\n Sc Sc9 1.0 0.24835356 0.5189189500000003 0.9534171699999998 1.0000\n Sc Sc10 1.0 0.4810810499999999 0.75164644 0.54658283 1.0000\n Sc Sc11 1.0 0.3030733799999999 0.53219526 0.65910789 1.0000\n Sc Sc12 1.0 0.69692662 0.46780473999999994 0.34089210999999997 1.0000\n Re Re1 1.0 0.64410055 0.82712639 0.28303129 1.0000\n Re Re2 1.0 0.8271263900000002 0.6441005499999999 0.78303129 1.0000\n Re Re3 1.0 0.3558994499999999 0.17287361 0.71696871 1.0000\n Re Re4 1.0 0.17287361000000007 0.35589945 0.21696870999999995 1.0000\n Re Re5 1.0 0.13772428 0.9127031499999999 0.07644163 1.0000\n Re Re6 1.0 0.08729685000000009 0.8622757199999999 0.42355837 1.0000\n Re Re7 1.0 0.8622757199999999 0.08729685 0.92355837 1.0000\n Re Re8 1.0 0.91270315 0.13772428 0.57644163 1.0000\n Si Si1 1.0 0.89131485 0.10868515000000002 0.24999999999999994 1.0000\n Si Si2 1.0 0.10868515000000017 0.8913148499999999 0.75 1.0000\n Si Si3 1.0 0.3574472 0.6425528 0.24999999999999994 1.0000\n Si Si4 1.0 0.6425528000000001 0.3574472 0.75 1.0000\n Si Si5 1.0 0.003333679999999925 0.22843528000000002 0.87479132 1.0000\n Si Si6 1.0 0.7715647200000002 0.9966663199999998 0.62520868 1.0000\n Si Si7 1.0 0.99666632 0.7715647199999999 0.12520867999999996 1.0000\n Si Si8 1.0 0.22843528 0.0033336800000000177 0.37479131999999993 1.0000\n Si Si9 1.0 0.60258601 0.049211830000000005 0.07280449 1.0000\n Si Si10 1.0 0.9507881699999999 0.39741398999999994 0.42719551 1.0000\n Si Si11 1.0 0.39741399000000016 0.9507881699999999 0.92719551 1.0000\n Si Si12 1.0 0.04921183000000017 0.6025860099999999 0.57280449 1.0000\n Si Si13 1.0 0.3906322400000001 0.15265899000000005 0.3899942799999999 1.0000\n Si Si14 1.0 0.8473410099999998 0.60936776 0.11000572 1.0000\n Si Si15 1.0 0.6093677599999999 0.84734101 0.61000572 1.0000\n Si Si16 1.0 0.15265899000000013 0.3906322400000002 0.8899942799999998 1.0000\n Pt Pt1 1.0 0.08407156256000003 0.3228540745599999 0.73233889904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b662d613-acf6-4985-b8ed-a6c3b02b3c42", "mp_id": "mp-1219272", "action_prompt": "Insert a Y atom in the line between atoms at indices 13 and 23, and the inserted atom must be 2.28 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4CrFe33C4\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4CrFe33C4Y\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4 Y1\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n Y Y1 1.0 0.480862372 0.81845828 0.20767984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "483f5a2f-9c70-4a9b-b20e-c2551a6fe5c5", "mp_id": "mp-1191177", "action_prompt": "Insert a Fm atom in the line between atoms at indices 15 and 13, and the inserted atom must be 0.72 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Co14B6\n_chemical_formula_sum \"Tb4 Co14 B6\"\n_cell_length_a 5.03978762\n_cell_length_b 5.03749468\n_cell_length_c 12.725759999999998\n_cell_angle_alpha 89.99993873\n_cell_angle_beta 90.00011549\n_cell_angle_gamma 120.0150517\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.9999800000000001 0.0 7.2e-05 1.0000\n Tb Tb2 1.0 0.999994 0.0 0.500077 1.0000\n Tb Tb3 1.0 0.9999890000000001 0.0 0.261207 1.0000\n Tb Tb4 1.0 6.999999999999999e-06 2.427342020430802e-23 0.7385549999999999 1.0000\n Co Co1 1.0 0.333365 0.666769 0.999976 1.0000\n Co Co2 1.0 0.6665960000000001 0.333231 0.999976 1.0000\n Co Co3 1.0 0.499993 0.0 0.154977 1.0000\n Co Co4 1.0 0.49998600000000004 0.500005 0.154962 1.0000\n Co Co5 1.0 0.9999810000000001 0.4999950000000001 0.154962 1.0000\n Co Co6 1.0 0.500001 2.427342020430802e-23 0.8450409999999999 1.0000\n Co Co7 1.0 0.5000030000000001 0.4999990000000001 0.845132 1.0000\n Co Co8 1.0 4.000000000007324e-06 0.500001 0.845132 1.0000\n Co Co9 1.0 0.499989 0.0 0.384346 1.0000\n Co Co10 1.0 0.49998600000000004 0.500003 0.384344 1.0000\n Co Co11 1.0 0.9999820000000001 0.499997 0.384344 1.0000\n Co Co12 1.0 0.499997 0.0 0.615693 1.0000\n Co Co13 1.0 0.499997 0.4999999999999999 0.615703 1.0000\n Co Co14 1.0 0.9999970000000001 0.4999999999999999 0.615703 1.0000\n B B1 1.0 0.33333100000000004 0.6666800000000002 0.500045 1.0000\n B B2 1.0 0.666651 0.33332 0.500045 1.0000\n B B3 1.0 0.333338 0.666721 0.268248 1.0000\n B B4 1.0 0.6666170000000001 0.333279 0.268248 1.0000\n B B5 1.0 0.666554 0.333095 0.731605 1.0000\n B B6 1.0 0.333459 0.666905 0.731605 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Co14B6Fm\n_chemical_formula_sum \"Tb4 Co14 B6 Fm1\"\n_cell_length_a 5.03978762\n_cell_length_b 5.03749468\n_cell_length_c 12.725759999999998\n_cell_angle_alpha 89.99993873\n_cell_angle_beta 90.00011549\n_cell_angle_gamma 120.0150517\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.9999800000000001 0.0 7.2e-05 1.0000\n Tb Tb2 1.0 0.999994 0.0 0.500077 1.0000\n Tb Tb3 1.0 0.9999890000000001 0.0 0.261207 1.0000\n Tb Tb4 1.0 6.999999999999999e-06 2.427342020430802e-23 0.7385549999999999 1.0000\n Co Co1 1.0 0.333365 0.666769 0.999976 1.0000\n Co Co2 1.0 0.6665960000000001 0.333231 0.999976 1.0000\n Co Co3 1.0 0.499993 0.0 0.154977 1.0000\n Co Co4 1.0 0.49998600000000004 0.500005 0.154962 1.0000\n Co Co5 1.0 0.9999810000000001 0.4999950000000001 0.154962 1.0000\n Co Co6 1.0 0.500001 2.427342020430802e-23 0.8450409999999999 1.0000\n Co Co7 1.0 0.5000030000000001 0.4999990000000001 0.845132 1.0000\n Co Co8 1.0 4.000000000007324e-06 0.500001 0.845132 1.0000\n Co Co9 1.0 0.499989 0.0 0.384346 1.0000\n Co Co10 1.0 0.49998600000000004 0.500003 0.384344 1.0000\n Co Co11 1.0 0.9999820000000001 0.499997 0.384344 1.0000\n Co Co12 1.0 0.499997 0.0 0.615693 1.0000\n Co Co13 1.0 0.499997 0.4999999999999999 0.615703 1.0000\n Co Co14 1.0 0.9999970000000001 0.4999999999999999 0.615703 1.0000\n B B1 1.0 0.33333100000000004 0.6666800000000002 0.500045 1.0000\n B B2 1.0 0.666651 0.33332 0.500045 1.0000\n B B3 1.0 0.333338 0.666721 0.268248 1.0000\n B B4 1.0 0.6666170000000001 0.333279 0.268248 1.0000\n B B5 1.0 0.666554 0.333095 0.731605 1.0000\n B B6 1.0 0.333459 0.666905 0.731605 1.0000\n Fm Fm1 1.0 0.499994954 0.093000558 0.572662086 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e941506-ddba-4e9c-98df-226f57357bbb", "mp_id": "mp-753244", "action_prompt": "Insert a Lu atom in the line between atoms at indices 22 and 21, and the inserted atom must be 1.41 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4F18\n_chemical_formula_sum \"Li2 Mn4 F18\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4F18Lu\n_chemical_formula_sum \"Li2 Mn4 F18 Lu1\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n Lu Lu1 1.0 0.656089676 0.608232698 0.7613141339999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a74fd2e2-f215-4a3d-9aab-d7b3b1452214", "mp_id": "mp-600039", "action_prompt": "Insert a Tm atom in the line between atoms at indices 54 and 66, and the inserted atom must be 1.65 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si24O48\n_chemical_formula_sum \"Si24 O48\"\n_cell_length_a 15.8848319\n_cell_length_b 9.52246335\n_cell_length_c 8.55610682\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.17264364 0.65891592 0.43716715 1.0000\n Si Si2 1.0 0.17264364 0.34108408 0.56283285 1.0000\n Si Si3 1.0 0.82735636 0.65891592 0.06283285 1.0000\n Si Si4 1.0 0.82735636 0.34108408 0.93716715 1.0000\n Si Si5 1.0 0.82735636 0.34108408 0.56283285 1.0000\n Si Si6 1.0 0.82735636 0.65891592 0.43716715 1.0000\n Si Si7 1.0 0.17264364 0.34108408 0.93716715 1.0000\n Si Si8 1.0 0.17264364 0.65891592 0.06283285 1.0000\n Si Si9 1.0 0.67264364 0.15891592 0.43716715 1.0000\n Si Si10 1.0 0.67264364 0.84108408 0.56283285 1.0000\n Si Si11 1.0 0.32735636 0.15891592 0.06283285 1.0000\n Si Si12 1.0 0.32735636 0.84108408 0.93716715 1.0000\n Si Si13 1.0 0.32735636 0.84108408 0.56283285 1.0000\n Si Si14 1.0 0.32735636 0.15891592 0.43716715 1.0000\n Si Si15 1.0 0.67264364 0.84108408 0.93716715 1.0000\n Si Si16 1.0 0.67264364 0.15891592 0.06283285 1.0000\n Si Si17 1.0 0.0 0.34127532 0.43720624 1.0000\n Si Si18 1.0 0.0 0.6587246800000001 0.56279376 1.0000\n Si Si19 1.0 0.0 0.34127532 0.06279376 1.0000\n Si Si20 1.0 0.0 0.6587246800000001 0.93720624 1.0000\n Si Si21 1.0 0.4999999999999998 0.8412753200000002 0.43720624 1.0000\n Si Si22 1.0 0.4999999999999998 0.15872468 0.56279376 1.0000\n Si Si23 1.0 0.4999999999999998 0.8412753200000002 0.06279376 1.0000\n Si Si24 1.0 0.4999999999999998 0.15872468 0.93720624 1.0000\n O O1 1.0 0.08557023999999996 0.73010395 0.49864371 1.0000\n O O2 1.0 0.08557023999999996 0.26989605 0.50135629 1.0000\n O O3 1.0 0.91442976 0.73010395 0.00135629 1.0000\n O O4 1.0 0.91442976 0.26989605 0.99864371 1.0000\n O O5 1.0 0.91442976 0.26989605 0.50135629 1.0000\n O O6 1.0 0.91442976 0.73010395 0.49864371 1.0000\n O O7 1.0 0.08557023999999996 0.26989605 0.99864371 1.0000\n O O8 1.0 0.08557023999999996 0.73010395 0.00135629 1.0000\n O O9 1.0 0.58557024 0.23010395 0.49864371 1.0000\n O O10 1.0 0.58557024 0.7698960500000003 0.50135629 1.0000\n O O11 1.0 0.4144297599999998 0.23010395 0.00135629 1.0000\n O O12 1.0 0.4144297599999998 0.7698960500000003 0.99864371 1.0000\n O O13 1.0 0.4144297599999998 0.7698960500000003 0.50135629 1.0000\n O O14 1.0 0.4144297599999998 0.23010395 0.49864371 1.0000\n O O15 1.0 0.58557024 0.7698960500000003 0.99864371 1.0000\n O O16 1.0 0.58557024 0.23010395 0.00135629 1.0000\n O O17 1.0 0.18173220999999992 0.49999999999999994 0.4999999999999999 1.0000\n O O18 1.0 0.81826779 0.49999999999999994 0.0 1.0000\n O O19 1.0 0.81826779 0.49999999999999994 0.4999999999999999 1.0000\n O O20 1.0 0.18173220999999992 0.49999999999999994 0.0 1.0000\n O O21 1.0 0.68173221 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.31826779 0.0 0.0 1.0000\n O O23 1.0 0.31826779 0.0 0.4999999999999999 1.0000\n O O24 1.0 0.68173221 0.0 0.0 1.0000\n O O25 1.0 0.17258771999999992 0.6574607300000003 0.25 1.0000\n O O26 1.0 0.17258771999999992 0.34253927 0.75 1.0000\n O O27 1.0 0.8274122799999997 0.6574607300000003 0.25 1.0000\n O O28 1.0 0.8274122799999997 0.34253927 0.75 1.0000\n O O29 1.0 0.67258772 0.15746073000000002 0.25 1.0000\n O O30 1.0 0.67258772 0.84253927 0.75 1.0000\n O O31 1.0 0.32741228 0.15746073000000002 0.25 1.0000\n O O32 1.0 0.32741228 0.84253927 0.75 1.0000\n O O33 1.0 0.24999999999999992 0.75 0.4999999999999999 1.0000\n O O34 1.0 0.24999999999999992 0.25 0.4999999999999999 1.0000\n O O35 1.0 0.7499999999999997 0.75 0.0 1.0000\n O O36 1.0 0.7499999999999997 0.25 0.0 1.0000\n O O37 1.0 0.7499999999999997 0.25 0.4999999999999999 1.0000\n O O38 1.0 0.7499999999999997 0.75 0.4999999999999999 1.0000\n O O39 1.0 0.24999999999999992 0.25 0.0 1.0000\n O O40 1.0 0.24999999999999992 0.75 0.0 1.0000\n O O41 1.0 0.0 0.33793601000000006 0.25 1.0000\n O O42 1.0 0.0 0.66206399 0.75 1.0000\n O O43 1.0 0.4999999999999998 0.83793601 0.25 1.0000\n O O44 1.0 0.4999999999999998 0.16206399000000002 0.75 1.0000\n O O45 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O46 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O47 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n O O48 1.0 0.4999999999999998 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si24O48Tm\n_chemical_formula_sum \"Si24 O48 Tm1\"\n_cell_length_a 15.8848319\n_cell_length_b 9.52246335\n_cell_length_c 8.55610682\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.17264364 0.65891592 0.43716715 1.0000\n Si Si2 1.0 0.17264364 0.34108408 0.56283285 1.0000\n Si Si3 1.0 0.82735636 0.65891592 0.06283285 1.0000\n Si Si4 1.0 0.82735636 0.34108408 0.93716715 1.0000\n Si Si5 1.0 0.82735636 0.34108408 0.56283285 1.0000\n Si Si6 1.0 0.82735636 0.65891592 0.43716715 1.0000\n Si Si7 1.0 0.17264364 0.34108408 0.93716715 1.0000\n Si Si8 1.0 0.17264364 0.65891592 0.06283285 1.0000\n Si Si9 1.0 0.67264364 0.15891592 0.43716715 1.0000\n Si Si10 1.0 0.67264364 0.84108408 0.56283285 1.0000\n Si Si11 1.0 0.32735636 0.15891592 0.06283285 1.0000\n Si Si12 1.0 0.32735636 0.84108408 0.93716715 1.0000\n Si Si13 1.0 0.32735636 0.84108408 0.56283285 1.0000\n Si Si14 1.0 0.32735636 0.15891592 0.43716715 1.0000\n Si Si15 1.0 0.67264364 0.84108408 0.93716715 1.0000\n Si Si16 1.0 0.67264364 0.15891592 0.06283285 1.0000\n Si Si17 1.0 0.0 0.34127532 0.43720624 1.0000\n Si Si18 1.0 0.0 0.6587246800000001 0.56279376 1.0000\n Si Si19 1.0 0.0 0.34127532 0.06279376 1.0000\n Si Si20 1.0 0.0 0.6587246800000001 0.93720624 1.0000\n Si Si21 1.0 0.4999999999999998 0.8412753200000002 0.43720624 1.0000\n Si Si22 1.0 0.4999999999999998 0.15872468 0.56279376 1.0000\n Si Si23 1.0 0.4999999999999998 0.8412753200000002 0.06279376 1.0000\n Si Si24 1.0 0.4999999999999998 0.15872468 0.93720624 1.0000\n O O1 1.0 0.08557023999999996 0.73010395 0.49864371 1.0000\n O O2 1.0 0.08557023999999996 0.26989605 0.50135629 1.0000\n O O3 1.0 0.91442976 0.73010395 0.00135629 1.0000\n O O4 1.0 0.91442976 0.26989605 0.99864371 1.0000\n O O5 1.0 0.91442976 0.26989605 0.50135629 1.0000\n O O6 1.0 0.91442976 0.73010395 0.49864371 1.0000\n O O7 1.0 0.08557023999999996 0.26989605 0.99864371 1.0000\n O O8 1.0 0.08557023999999996 0.73010395 0.00135629 1.0000\n O O9 1.0 0.58557024 0.23010395 0.49864371 1.0000\n O O10 1.0 0.58557024 0.7698960500000003 0.50135629 1.0000\n O O11 1.0 0.4144297599999998 0.23010395 0.00135629 1.0000\n O O12 1.0 0.4144297599999998 0.7698960500000003 0.99864371 1.0000\n O O13 1.0 0.4144297599999998 0.7698960500000003 0.50135629 1.0000\n O O14 1.0 0.4144297599999998 0.23010395 0.49864371 1.0000\n O O15 1.0 0.58557024 0.7698960500000003 0.99864371 1.0000\n O O16 1.0 0.58557024 0.23010395 0.00135629 1.0000\n O O17 1.0 0.18173220999999992 0.49999999999999994 0.4999999999999999 1.0000\n O O18 1.0 0.81826779 0.49999999999999994 0.0 1.0000\n O O19 1.0 0.81826779 0.49999999999999994 0.4999999999999999 1.0000\n O O20 1.0 0.18173220999999992 0.49999999999999994 0.0 1.0000\n O O21 1.0 0.68173221 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.31826779 0.0 0.0 1.0000\n O O23 1.0 0.31826779 0.0 0.4999999999999999 1.0000\n O O24 1.0 0.68173221 0.0 0.0 1.0000\n O O25 1.0 0.17258771999999992 0.6574607300000003 0.25 1.0000\n O O26 1.0 0.17258771999999992 0.34253927 0.75 1.0000\n O O27 1.0 0.8274122799999997 0.6574607300000003 0.25 1.0000\n O O28 1.0 0.8274122799999997 0.34253927 0.75 1.0000\n O O29 1.0 0.67258772 0.15746073000000002 0.25 1.0000\n O O30 1.0 0.67258772 0.84253927 0.75 1.0000\n O O31 1.0 0.32741228 0.15746073000000002 0.25 1.0000\n O O32 1.0 0.32741228 0.84253927 0.75 1.0000\n O O33 1.0 0.24999999999999992 0.75 0.4999999999999999 1.0000\n O O34 1.0 0.24999999999999992 0.25 0.4999999999999999 1.0000\n O O35 1.0 0.7499999999999997 0.75 0.0 1.0000\n O O36 1.0 0.7499999999999997 0.25 0.0 1.0000\n O O37 1.0 0.7499999999999997 0.25 0.4999999999999999 1.0000\n O O38 1.0 0.7499999999999997 0.75 0.4999999999999999 1.0000\n O O39 1.0 0.24999999999999992 0.25 0.0 1.0000\n O O40 1.0 0.24999999999999992 0.75 0.0 1.0000\n O O41 1.0 0.0 0.33793601000000006 0.25 1.0000\n O O42 1.0 0.0 0.66206399 0.75 1.0000\n O O43 1.0 0.4999999999999998 0.83793601 0.25 1.0000\n O O44 1.0 0.4999999999999998 0.16206399000000002 0.75 1.0000\n O O45 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O46 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O47 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n O O48 1.0 0.4999999999999998 0.0 0.0 1.0000\n Tm Tm1 1.0 0.36797039419999994 0.3173724208 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e33a7c6-3a54-43f9-885c-dfec88d7d616", "mp_id": "mp-19488", "action_prompt": "Insert a Ge atom in the line between atoms at indices 26 and 29, and the inserted atom must be 3.29 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Mn4S4O16F12\n_chemical_formula_sum \"Rb8 Mn4 S4 O16 F12\"\n_cell_length_a 11.366418\n_cell_length_b 7.482206\n_cell_length_c 8.94542962\n_cell_angle_alpha 86.77934557999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.19131399999999996 0.299493 0.672204 1.0000\n Rb Rb2 1.0 0.691314 0.700507 0.827796 1.0000\n Rb Rb3 1.0 0.808686 0.700507 0.327796 1.0000\n Rb Rb4 1.0 0.308686 0.299493 0.172204 1.0000\n Rb Rb5 1.0 0.309255 0.808278 0.8324 1.0000\n Rb Rb6 1.0 0.809255 0.19172199999999992 0.6676 1.0000\n Rb Rb7 1.0 0.6907449999999999 0.19172199999999992 0.1676 1.0000\n Rb Rb8 1.0 0.19074499999999994 0.808278 0.3324 1.0000\n Mn Mn1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999998 0.0 1.0000\n S S1 1.0 0.501708 0.2526999999999999 0.80308 1.0000\n S S2 1.0 0.001708 0.7472999999999997 0.69692 1.0000\n S S3 1.0 0.4982919999999999 0.7472999999999997 0.19692 1.0000\n S S4 1.0 0.9982919999999998 0.2526999999999999 0.30308 1.0000\n O O1 1.0 0.402676 0.180761 0.89359 1.0000\n O O2 1.0 0.9026759999999999 0.8192389999999997 0.60641 1.0000\n O O3 1.0 0.5973239999999999 0.8192389999999997 0.10641 1.0000\n O O4 1.0 0.097324 0.180761 0.39359 1.0000\n O O5 1.0 0.592388 0.338538 0.89169 1.0000\n O O6 1.0 0.092388 0.6614619999999997 0.60831 1.0000\n O O7 1.0 0.40761199999999986 0.6614619999999997 0.10831 1.0000\n O O8 1.0 0.9076119999999998 0.338538 0.39169 1.0000\n O O9 1.0 0.44610299999999997 0.39495099999999983 0.692046 1.0000\n O O10 1.0 0.9461029999999998 0.605049 0.807954 1.0000\n O O11 1.0 0.553897 0.605049 0.307954 1.0000\n O O12 1.0 0.053897 0.39495099999999983 0.192046 1.0000\n O O13 1.0 0.056621 0.8895599999999997 0.785297 1.0000\n O O14 1.0 0.556621 0.11044 0.714703 1.0000\n O O15 1.0 0.9433789999999999 0.11043999999999995 0.214703 1.0000\n O O16 1.0 0.443379 0.8895599999999997 0.285297 1.0000\n F F1 1.0 0.342947 0.52098 0.444888 1.0000\n F F2 1.0 0.8429469999999999 0.47902 0.055112 1.0000\n F F3 1.0 0.657053 0.47902 0.555112 1.0000\n F F4 1.0 0.15705299999999997 0.5209799999999999 0.944888 1.0000\n F F5 1.0 0.158615 0.02304499999999999 0.045688 1.0000\n F F6 1.0 0.6586149999999998 0.9769549999999997 0.454312 1.0000\n F F7 1.0 0.8413849999999999 0.9769549999999997 0.954312 1.0000\n F F8 1.0 0.34138499999999994 0.023044999999999982 0.545688 1.0000\n F F9 1.0 0.001211 0.7659959999999997 0.100173 1.0000\n F F10 1.0 0.5012109999999999 0.23400399999999982 0.399827 1.0000\n F F11 1.0 0.9987889999999999 0.234004 0.899827 1.0000\n F F12 1.0 0.4987889999999998 0.7659959999999997 0.600173 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Mn4S4O16F12Ge\n_chemical_formula_sum \"Rb8 Mn4 S4 O16 F12 Ge1\"\n_cell_length_a 11.366418\n_cell_length_b 7.482206\n_cell_length_c 8.94542962\n_cell_angle_alpha 86.77934557999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.19131399999999996 0.299493 0.672204 1.0000\n Rb Rb2 1.0 0.691314 0.700507 0.827796 1.0000\n Rb Rb3 1.0 0.808686 0.700507 0.327796 1.0000\n Rb Rb4 1.0 0.308686 0.299493 0.172204 1.0000\n Rb Rb5 1.0 0.309255 0.808278 0.8324 1.0000\n Rb Rb6 1.0 0.809255 0.19172199999999992 0.6676 1.0000\n Rb Rb7 1.0 0.6907449999999999 0.19172199999999992 0.1676 1.0000\n Rb Rb8 1.0 0.19074499999999994 0.808278 0.3324 1.0000\n Mn Mn1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999998 0.0 1.0000\n S S1 1.0 0.501708 0.2526999999999999 0.80308 1.0000\n S S2 1.0 0.001708 0.7472999999999997 0.69692 1.0000\n S S3 1.0 0.4982919999999999 0.7472999999999997 0.19692 1.0000\n S S4 1.0 0.9982919999999998 0.2526999999999999 0.30308 1.0000\n O O1 1.0 0.402676 0.180761 0.89359 1.0000\n O O2 1.0 0.9026759999999999 0.8192389999999997 0.60641 1.0000\n O O3 1.0 0.5973239999999999 0.8192389999999997 0.10641 1.0000\n O O4 1.0 0.097324 0.180761 0.39359 1.0000\n O O5 1.0 0.592388 0.338538 0.89169 1.0000\n O O6 1.0 0.092388 0.6614619999999997 0.60831 1.0000\n O O7 1.0 0.40761199999999986 0.6614619999999997 0.10831 1.0000\n O O8 1.0 0.9076119999999998 0.338538 0.39169 1.0000\n O O9 1.0 0.44610299999999997 0.39495099999999983 0.692046 1.0000\n O O10 1.0 0.9461029999999998 0.605049 0.807954 1.0000\n O O11 1.0 0.553897 0.605049 0.307954 1.0000\n O O12 1.0 0.053897 0.39495099999999983 0.192046 1.0000\n O O13 1.0 0.056621 0.8895599999999997 0.785297 1.0000\n O O14 1.0 0.556621 0.11044 0.714703 1.0000\n O O15 1.0 0.9433789999999999 0.11043999999999995 0.214703 1.0000\n O O16 1.0 0.443379 0.8895599999999997 0.285297 1.0000\n F F1 1.0 0.342947 0.52098 0.444888 1.0000\n F F2 1.0 0.8429469999999999 0.47902 0.055112 1.0000\n F F3 1.0 0.657053 0.47902 0.555112 1.0000\n F F4 1.0 0.15705299999999997 0.5209799999999999 0.944888 1.0000\n F F5 1.0 0.158615 0.02304499999999999 0.045688 1.0000\n F F6 1.0 0.6586149999999998 0.9769549999999997 0.454312 1.0000\n F F7 1.0 0.8413849999999999 0.9769549999999997 0.954312 1.0000\n F F8 1.0 0.34138499999999994 0.023044999999999982 0.545688 1.0000\n F F9 1.0 0.001211 0.7659959999999997 0.100173 1.0000\n F F10 1.0 0.5012109999999999 0.23400399999999982 0.399827 1.0000\n F F11 1.0 0.9987889999999999 0.234004 0.899827 1.0000\n F F12 1.0 0.4987889999999998 0.7659959999999997 0.600173 1.0000\n Ge Ge1 1.0 0.555673048 0.2825639319999999 0.573154348 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98d25e96-7cc4-4bf8-a9cc-6e2958dbf03b", "mp_id": "mp-1211033", "action_prompt": "Insert a Re atom in the line between atoms at indices 14 and 1, and the inserted atom must be 0.71 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12In2Fe3\n_chemical_formula_sum \"Lu12 In2 Fe3\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12In2Fe3Re\n_chemical_formula_sum \"Lu12 In2 Fe3 Re1\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n Re Re1 1.0 0.45628435839000003 0.45628458673 0.09638120977000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c6ba213-90dd-4a92-b41b-28575d9ac635", "mp_id": "mp-1206399", "action_prompt": "Insert a I atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.50 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2LiVCl6\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2LiVCl6I\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6 I1\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n I I1 1.0 0.196841634 0.09842081700000001 0.35438928199999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c01d8b6-1f4f-480c-9d01-86ce0b17c221", "mp_id": "mp-11321", "action_prompt": "Insert a Sc atom in the line between atoms at indices 0 and 12, and the inserted atom must be 1.06 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ta2O14\n_chemical_formula_sum \"Y6 Ta2 O14\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ta2O14Sc\n_chemical_formula_sum \"Y6 Ta2 O14 Sc1\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n Sc Sc1 1.0 0.8834543926 0.5520091131499999 0.33612123135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66cd088c-b920-4626-b033-bce7c9109e9c", "mp_id": "mp-555706", "action_prompt": "Insert a Co atom in the line between atoms at indices 9 and 7, and the inserted atom must be 2.69 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Al4Si4H8O20\n_chemical_formula_sum \"Li4 Al4 Si4 H8 O20\"\n_cell_length_a 4.796556\n_cell_length_b 9.028016\n_cell_length_c 11.744496\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.379768 0.58749 0.809822 1.0000\n Li Li2 1.0 0.379768 0.91251 0.309822 1.0000\n Li Li3 1.0 0.879768 0.08749 0.690178 1.0000\n Li Li4 1.0 0.879768 0.41251 0.19017800000000004 1.0000\n Al Al1 1.0 0.35571900000000006 0.043949 0.859183 1.0000\n Al Al2 1.0 0.855719 0.956051 0.140817 1.0000\n Al Al3 1.0 0.35571900000000006 0.456051 0.359183 1.0000\n Al Al4 1.0 0.855719 0.543949 0.640817 1.0000\n Si Si1 1.0 0.768257 0.8809730000000001 0.8859250000000001 1.0000\n Si Si2 1.0 0.268257 0.380973 0.614075 1.0000\n Si Si3 1.0 0.268257 0.119027 0.114075 1.0000\n Si Si4 1.0 0.768257 0.619027 0.385925 1.0000\n H H1 1.0 0.885187 0.853777 0.551538 1.0000\n H H2 1.0 0.20947100000000002 0.489246 0.990187 1.0000\n H H3 1.0 0.7094710000000001 0.989246 0.509813 1.0000\n H H4 1.0 0.385187 0.146223 0.4484620000000001 1.0000\n H H5 1.0 0.7094710000000001 0.510754 0.009813 1.0000\n H H6 1.0 0.385187 0.353777 0.948462 1.0000\n H H7 1.0 0.885187 0.646223 0.051538 1.0000\n H H8 1.0 0.20947100000000002 0.010754 0.490187 1.0000\n O O1 1.0 0.97275 0.63408 0.768574 1.0000\n O O2 1.0 0.523358 0.474386 0.673868 1.0000\n O O3 1.0 0.8836790000000001 0.963977 0.552181 1.0000\n O O4 1.0 0.47275 0.36592 0.231426 1.0000\n O O5 1.0 0.712319 0.774363 0.307911 1.0000\n O O6 1.0 0.47275 0.13408 0.731426 1.0000\n O O7 1.0 0.21231899999999998 0.274363 0.192089 1.0000\n O O8 1.0 0.350392 0.161223 0.981057 1.0000\n O O9 1.0 0.383679 0.036023 0.447819 1.0000\n O O10 1.0 0.350392 0.338777 0.481057 1.0000\n O O11 1.0 0.8503919999999999 0.661223 0.518943 1.0000\n O O12 1.0 0.8503919999999999 0.838777 0.018943 1.0000\n O O13 1.0 0.8836790000000001 0.536023 0.052181 1.0000\n O O14 1.0 0.97275 0.86592 0.268574 1.0000\n O O15 1.0 0.712319 0.725637 0.8079110000000002 1.0000\n O O16 1.0 0.21231899999999998 0.225637 0.692089 1.0000\n O O17 1.0 0.023358 0.9743860000000001 0.826132 1.0000\n O O18 1.0 0.023358 0.525614 0.326132 1.0000\n O O19 1.0 0.523358 0.025614 0.17386799999999997 1.0000\n O O20 1.0 0.383679 0.463977 0.9478190000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Al4Si4H8O20Co\n_chemical_formula_sum \"Li4 Al4 Si4 H8 O20 Co1\"\n_cell_length_a 4.796556\n_cell_length_b 9.028016\n_cell_length_c 11.744496\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.379768 0.58749 0.809822 1.0000\n Li Li2 1.0 0.379768 0.91251 0.309822 1.0000\n Li Li3 1.0 0.879768 0.08749 0.690178 1.0000\n Li Li4 1.0 0.879768 0.41251 0.19017800000000004 1.0000\n Al Al1 1.0 0.35571900000000006 0.043949 0.859183 1.0000\n Al Al2 1.0 0.855719 0.956051 0.140817 1.0000\n Al Al3 1.0 0.35571900000000006 0.456051 0.359183 1.0000\n Al Al4 1.0 0.855719 0.543949 0.640817 1.0000\n Si Si1 1.0 0.768257 0.8809730000000001 0.8859250000000001 1.0000\n Si Si2 1.0 0.268257 0.380973 0.614075 1.0000\n Si Si3 1.0 0.268257 0.119027 0.114075 1.0000\n Si Si4 1.0 0.768257 0.619027 0.385925 1.0000\n H H1 1.0 0.885187 0.853777 0.551538 1.0000\n H H2 1.0 0.20947100000000002 0.489246 0.990187 1.0000\n H H3 1.0 0.7094710000000001 0.989246 0.509813 1.0000\n H H4 1.0 0.385187 0.146223 0.4484620000000001 1.0000\n H H5 1.0 0.7094710000000001 0.510754 0.009813 1.0000\n H H6 1.0 0.385187 0.353777 0.948462 1.0000\n H H7 1.0 0.885187 0.646223 0.051538 1.0000\n H H8 1.0 0.20947100000000002 0.010754 0.490187 1.0000\n O O1 1.0 0.97275 0.63408 0.768574 1.0000\n O O2 1.0 0.523358 0.474386 0.673868 1.0000\n O O3 1.0 0.8836790000000001 0.963977 0.552181 1.0000\n O O4 1.0 0.47275 0.36592 0.231426 1.0000\n O O5 1.0 0.712319 0.774363 0.307911 1.0000\n O O6 1.0 0.47275 0.13408 0.731426 1.0000\n O O7 1.0 0.21231899999999998 0.274363 0.192089 1.0000\n O O8 1.0 0.350392 0.161223 0.981057 1.0000\n O O9 1.0 0.383679 0.036023 0.447819 1.0000\n O O10 1.0 0.350392 0.338777 0.481057 1.0000\n O O11 1.0 0.8503919999999999 0.661223 0.518943 1.0000\n O O12 1.0 0.8503919999999999 0.838777 0.018943 1.0000\n O O13 1.0 0.8836790000000001 0.536023 0.052181 1.0000\n O O14 1.0 0.97275 0.86592 0.268574 1.0000\n O O15 1.0 0.712319 0.725637 0.8079110000000002 1.0000\n O O16 1.0 0.21231899999999998 0.225637 0.692089 1.0000\n O O17 1.0 0.023358 0.9743860000000001 0.826132 1.0000\n O O18 1.0 0.023358 0.525614 0.326132 1.0000\n O O19 1.0 0.523358 0.025614 0.17386799999999997 1.0000\n O O20 1.0 0.383679 0.463977 0.9478190000000001 1.0000\n Co Co1 1.0 0.762900004 0.5181987920000001 0.6365917640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca4f3bdf-1fd7-431e-874f-71d05fca239a", "mp_id": "mp-19489", "action_prompt": "Insert a Bk atom in the line between atoms at indices 62 and 57, and the inserted atom must be 3.12 angstrom from atom at 62 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Co4B20O40\n_chemical_formula_sum \"Sm4 Co4 B20 O40\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Co4B20O40Bk\n_chemical_formula_sum \"Sm4 Co4 B20 O40 Bk1\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n Bk Bk1 1.0 0.8557965390000001 0.7393454050000001 0.208478948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ca47be7-5868-4c75-9d11-c47aa08c28ca", "mp_id": "mp-556233", "action_prompt": "Insert a Al atom in the line between atoms at indices 0 and 3, and the inserted atom must be 1.07 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural KAs4ClO6\n_chemical_formula_sum \"K1 As4 Cl1 O6\"\n_cell_length_a 5.25328503\n_cell_length_b 5.25328503\n_cell_length_c 8.94578662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001252000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.79555371 1.0000\n As As2 1.0 0.666667 0.333333 0.79555371 1.0000\n As As3 1.0 0.666667 0.333333 0.20444628999999995 1.0000\n As As4 1.0 0.333333 0.666667 0.20444628999999995 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.68584998 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.31415002 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.68584998 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.68584998 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.31415002 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.31415002 1.0000\n", "output": "data_image0\n_chemical_formula_structural KAs4ClO6Al\n_chemical_formula_sum \"K1 As4 Cl1 O6 Al1\"\n_cell_length_a 5.25328503\n_cell_length_b 5.25328503\n_cell_length_c 8.94578662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001252000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.79555371 1.0000\n As As2 1.0 0.666667 0.333333 0.79555371 1.0000\n As As3 1.0 0.666667 0.333333 0.20444628999999995 1.0000\n As As4 1.0 0.333333 0.666667 0.20444628999999995 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.68584998 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.31415002 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.68584998 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.68584998 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.31415002 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.31415002 1.0000\n Al Al1 1.0 0.176666755 0.088333245 0.42167826684999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89eaf431-c63e-4581-93ee-3622760dd7f5", "mp_id": "mp-650121", "action_prompt": "Insert a In atom in the line between atoms at indices 30 and 13, and the inserted atom must be 0.89 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Se6O24\n_chemical_formula_sum \"Li12 Se6 O24\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Se6O24In\n_chemical_formula_sum \"Li12 Se6 O24 In1\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n In In1 1.0 0.6338150600000001 0.694457966 0.2787064520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0de0ebf9-84fd-4901-adf4-1452a334df80", "mp_id": "mp-1245725", "action_prompt": "Insert a Cr atom in the line between atoms at indices 17 and 6, and the inserted atom must be 1.94 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr12Ni8N16\n_chemical_formula_sum \"Sr12 Ni8 N16\"\n_cell_length_a 5.86012\n_cell_length_b 9.996389\n_cell_length_c 9.445696\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.601431 0.154927 0.411895 1.0000\n Sr Sr2 1.0 0.898569 0.8450730000000001 0.411895 1.0000\n Sr Sr3 1.0 0.601431 0.345073 0.088105 1.0000\n Sr Sr4 1.0 0.898569 0.654927 0.088105 1.0000\n Sr Sr5 1.0 0.398569 0.8450730000000001 0.588105 1.0000\n Sr Sr6 1.0 0.10143099999999998 0.154927 0.588105 1.0000\n Sr Sr7 1.0 0.398569 0.654927 0.911895 1.0000\n Sr Sr8 1.0 0.10143099999999998 0.345073 0.911895 1.0000\n Sr Sr9 1.0 0.7499999999999999 0.49999999999999994 0.402793 1.0000\n Sr Sr10 1.0 0.7499999999999999 0.0 0.097207 1.0000\n Sr Sr11 1.0 0.25 0.49999999999999994 0.597207 1.0000\n Sr Sr12 1.0 0.25 0.0 0.902793 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.49999999999999994 0.732771 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.0 0.767229 1.0000\n Ni Ni3 1.0 0.25 0.49999999999999994 0.267229 1.0000\n Ni Ni4 1.0 0.25 0.0 0.23277099999999998 1.0000\n Ni Ni5 1.0 0.646585 0.25 0.7500000000000001 1.0000\n Ni Ni6 1.0 0.853415 0.75 0.7500000000000001 1.0000\n Ni Ni7 1.0 0.353415 0.75 0.25 1.0000\n Ni Ni8 1.0 0.146585 0.25 0.25 1.0000\n N N1 1.0 0.866978 0.355419 0.631287 1.0000\n N N2 1.0 0.633022 0.6445810000000001 0.631287 1.0000\n N N3 1.0 0.866978 0.144581 0.868713 1.0000\n N N4 1.0 0.633022 0.8554190000000002 0.868713 1.0000\n N N5 1.0 0.133022 0.6445810000000001 0.368713 1.0000\n N N6 1.0 0.36697799999999997 0.355419 0.368713 1.0000\n N N7 1.0 0.133022 0.8554190000000002 0.131287 1.0000\n N N8 1.0 0.36697799999999997 0.144581 0.131287 1.0000\n N N9 1.0 0.50483 0.407122 0.828152 1.0000\n N N10 1.0 0.99517 0.5928780000000001 0.828152 1.0000\n N N11 1.0 0.50483 0.092878 0.671848 1.0000\n N N12 1.0 0.99517 0.907122 0.671848 1.0000\n N N13 1.0 0.49516999999999994 0.5928780000000001 0.171848 1.0000\n N N14 1.0 0.00483 0.407122 0.171848 1.0000\n N N15 1.0 0.49516999999999994 0.907122 0.328152 1.0000\n N N16 1.0 0.00483 0.092878 0.328152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr12Ni8N16Cr\n_chemical_formula_sum \"Sr12 Ni8 N16 Cr1\"\n_cell_length_a 5.86012\n_cell_length_b 9.996389\n_cell_length_c 9.445696\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.601431 0.154927 0.411895 1.0000\n Sr Sr2 1.0 0.898569 0.8450730000000001 0.411895 1.0000\n Sr Sr3 1.0 0.601431 0.345073 0.088105 1.0000\n Sr Sr4 1.0 0.898569 0.654927 0.088105 1.0000\n Sr Sr5 1.0 0.398569 0.8450730000000001 0.588105 1.0000\n Sr Sr6 1.0 0.10143099999999998 0.154927 0.588105 1.0000\n Sr Sr7 1.0 0.398569 0.654927 0.911895 1.0000\n Sr Sr8 1.0 0.10143099999999998 0.345073 0.911895 1.0000\n Sr Sr9 1.0 0.7499999999999999 0.49999999999999994 0.402793 1.0000\n Sr Sr10 1.0 0.7499999999999999 0.0 0.097207 1.0000\n Sr Sr11 1.0 0.25 0.49999999999999994 0.597207 1.0000\n Sr Sr12 1.0 0.25 0.0 0.902793 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.49999999999999994 0.732771 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.0 0.767229 1.0000\n Ni Ni3 1.0 0.25 0.49999999999999994 0.267229 1.0000\n Ni Ni4 1.0 0.25 0.0 0.23277099999999998 1.0000\n Ni Ni5 1.0 0.646585 0.25 0.7500000000000001 1.0000\n Ni Ni6 1.0 0.853415 0.75 0.7500000000000001 1.0000\n Ni Ni7 1.0 0.353415 0.75 0.25 1.0000\n Ni Ni8 1.0 0.146585 0.25 0.25 1.0000\n N N1 1.0 0.866978 0.355419 0.631287 1.0000\n N N2 1.0 0.633022 0.6445810000000001 0.631287 1.0000\n N N3 1.0 0.866978 0.144581 0.868713 1.0000\n N N4 1.0 0.633022 0.8554190000000002 0.868713 1.0000\n N N5 1.0 0.133022 0.6445810000000001 0.368713 1.0000\n N N6 1.0 0.36697799999999997 0.355419 0.368713 1.0000\n N N7 1.0 0.133022 0.8554190000000002 0.131287 1.0000\n N N8 1.0 0.36697799999999997 0.144581 0.131287 1.0000\n N N9 1.0 0.50483 0.407122 0.828152 1.0000\n N N10 1.0 0.99517 0.5928780000000001 0.828152 1.0000\n N N11 1.0 0.50483 0.092878 0.671848 1.0000\n N N12 1.0 0.99517 0.907122 0.671848 1.0000\n N N13 1.0 0.49516999999999994 0.5928780000000001 0.171848 1.0000\n N N14 1.0 0.00483 0.407122 0.171848 1.0000\n N N15 1.0 0.49516999999999994 0.907122 0.328152 1.0000\n N N16 1.0 0.00483 0.092878 0.328152 1.0000\n Cr Cr1 1.0 0.579597708 0.692766054 0.8474607900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95c82638-506c-46f8-ab31-65742a27b830", "mp_id": "mp-1173734", "action_prompt": "Insert a Cr atom in the line between atoms at indices 30 and 33, and the inserted atom must be 1.84 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaCa3Fe4Si8O24\n_chemical_formula_sum \"Na1 Ca3 Fe4 Si8 O24\"\n_cell_length_a 7.70031409\n_cell_length_b 7.700314089999999\n_cell_length_c 9.98506993\n_cell_angle_alpha 62.79150036\n_cell_angle_beta 62.79150036\n_cell_angle_gamma 72.03905514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6725190000000001 0.3274810000000001 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.1727960000000002 0.8272039999999997 0.0 1.0000\n Ca Ca2 1.0 0.325769 0.180165 0.247424 1.0000\n Ca Ca3 1.0 0.8198350000000001 0.6742309999999999 0.752576 1.0000\n Fe Fe1 1.0 0.7828980000000003 0.21710199999999996 0.0 1.0000\n Fe Fe2 1.0 0.720694 0.774924 0.254357 1.0000\n Fe Fe3 1.0 0.28262800000000027 0.7173719999999997 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.22507600000000003 0.27930599999999994 0.745643 1.0000\n Si Si1 1.0 0.5238920000000007 0.9624509999999998 0.544804 1.0000\n Si Si2 1.0 0.459828 0.5273049999999997 0.791041 1.0000\n Si Si3 1.0 0.027733999999999998 0.457823 0.042527 1.0000\n Si Si4 1.0 0.03754900000000005 0.47610799999999975 0.455196 1.0000\n Si Si5 1.0 0.9598410000000006 0.024427000000000004 0.296635 1.0000\n Si Si6 1.0 0.975573 0.04015899999999995 0.703365 1.0000\n Si Si7 1.0 0.542177 0.972266 0.957473 1.0000\n Si Si8 1.0 0.47269500000000025 0.5401719999999997 0.208959 1.0000\n O O1 1.0 0.9209020000000001 0.9845639999999997 0.167508 1.0000\n O O2 1.0 0.4736210000000003 0.9114729999999999 0.42437 1.0000\n O O3 1.0 0.485983 0.768005 0.722792 1.0000\n O O4 1.0 0.6588960000000006 0.413026 0.82361 1.0000\n O O5 1.0 0.40466000000000024 0.501339 0.663179 1.0000\n O O6 1.0 0.586974 0.34110399999999985 0.17639 1.0000\n O O7 1.0 0.2697830000000001 0.48379099999999975 0.970993 1.0000\n O O8 1.0 0.23199500000000015 0.5140169999999997 0.277208 1.0000\n O O9 1.0 0.9157989999999999 0.65737 0.073464 1.0000\n O O10 1.0 0.9885700000000001 0.4158119999999998 0.913811 1.0000\n O O11 1.0 0.84122 0.5927329999999996 0.423046 1.0000\n O O12 1.0 0.9951969999999999 0.262874 0.218579 1.0000\n O O13 1.0 0.02070399999999999 0.233893 0.527517 1.0000\n O O14 1.0 0.15868400000000002 0.9106419999999996 0.335194 1.0000\n O O15 1.0 0.015436000000000038 0.079098 0.832492 1.0000\n O O16 1.0 0.08935800000000017 0.8413159999999996 0.664806 1.0000\n O O17 1.0 0.7661070000000006 0.9792959999999994 0.47248300000000015 1.0000\n O O18 1.0 0.7371260000000001 0.004802999999999949 0.781421 1.0000\n O O19 1.0 0.40726699999999993 0.15877999999999998 0.576954 1.0000\n O O20 1.0 0.584188 0.011430000000000001 0.086189 1.0000\n O O21 1.0 0.34263 0.084201 0.926536 1.0000\n O O22 1.0 0.5162090000000001 0.7302169999999998 0.029007 1.0000\n O O23 1.0 0.4986610000000002 0.59534 0.336821 1.0000\n O O24 1.0 0.08852700000000012 0.5263789999999997 0.57563 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaCa3Fe4Si8O24Cr\n_chemical_formula_sum \"Na1 Ca3 Fe4 Si8 O24 Cr1\"\n_cell_length_a 7.70031409\n_cell_length_b 7.700314089999999\n_cell_length_c 9.98506993\n_cell_angle_alpha 62.79150036\n_cell_angle_beta 62.79150036\n_cell_angle_gamma 72.03905514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6725190000000001 0.3274810000000001 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.1727960000000002 0.8272039999999997 0.0 1.0000\n Ca Ca2 1.0 0.325769 0.180165 0.247424 1.0000\n Ca Ca3 1.0 0.8198350000000001 0.6742309999999999 0.752576 1.0000\n Fe Fe1 1.0 0.7828980000000003 0.21710199999999996 0.0 1.0000\n Fe Fe2 1.0 0.720694 0.774924 0.254357 1.0000\n Fe Fe3 1.0 0.28262800000000027 0.7173719999999997 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.22507600000000003 0.27930599999999994 0.745643 1.0000\n Si Si1 1.0 0.5238920000000007 0.9624509999999998 0.544804 1.0000\n Si Si2 1.0 0.459828 0.5273049999999997 0.791041 1.0000\n Si Si3 1.0 0.027733999999999998 0.457823 0.042527 1.0000\n Si Si4 1.0 0.03754900000000005 0.47610799999999975 0.455196 1.0000\n Si Si5 1.0 0.9598410000000006 0.024427000000000004 0.296635 1.0000\n Si Si6 1.0 0.975573 0.04015899999999995 0.703365 1.0000\n Si Si7 1.0 0.542177 0.972266 0.957473 1.0000\n Si Si8 1.0 0.47269500000000025 0.5401719999999997 0.208959 1.0000\n O O1 1.0 0.9209020000000001 0.9845639999999997 0.167508 1.0000\n O O2 1.0 0.4736210000000003 0.9114729999999999 0.42437 1.0000\n O O3 1.0 0.485983 0.768005 0.722792 1.0000\n O O4 1.0 0.6588960000000006 0.413026 0.82361 1.0000\n O O5 1.0 0.40466000000000024 0.501339 0.663179 1.0000\n O O6 1.0 0.586974 0.34110399999999985 0.17639 1.0000\n O O7 1.0 0.2697830000000001 0.48379099999999975 0.970993 1.0000\n O O8 1.0 0.23199500000000015 0.5140169999999997 0.277208 1.0000\n O O9 1.0 0.9157989999999999 0.65737 0.073464 1.0000\n O O10 1.0 0.9885700000000001 0.4158119999999998 0.913811 1.0000\n O O11 1.0 0.84122 0.5927329999999996 0.423046 1.0000\n O O12 1.0 0.9951969999999999 0.262874 0.218579 1.0000\n O O13 1.0 0.02070399999999999 0.233893 0.527517 1.0000\n O O14 1.0 0.15868400000000002 0.9106419999999996 0.335194 1.0000\n O O15 1.0 0.015436000000000038 0.079098 0.832492 1.0000\n O O16 1.0 0.08935800000000017 0.8413159999999996 0.664806 1.0000\n O O17 1.0 0.7661070000000006 0.9792959999999994 0.47248300000000015 1.0000\n O O18 1.0 0.7371260000000001 0.004802999999999949 0.781421 1.0000\n O O19 1.0 0.40726699999999993 0.15877999999999998 0.576954 1.0000\n O O20 1.0 0.584188 0.011430000000000001 0.086189 1.0000\n O O21 1.0 0.34263 0.084201 0.926536 1.0000\n O O22 1.0 0.5162090000000001 0.7302169999999998 0.029007 1.0000\n O O23 1.0 0.4986610000000002 0.59534 0.336821 1.0000\n O O24 1.0 0.08852700000000012 0.5263789999999997 0.57563 1.0000\n Cr Cr1 1.0 0.26947088 0.052946159999999985 0.814515008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad6b8dac-000d-406b-9ed6-ddead030c52a", "mp_id": "mp-542830", "action_prompt": "Insert a Tl atom in the line between atoms at indices 22 and 21, and the inserted atom must be 3.88 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn23C6\n_chemical_formula_sum \"Mn23 C6\"\n_cell_length_a 7.42191675\n_cell_length_b 7.42191123\n_cell_length_c 7.42190135\n_cell_angle_alpha 60.00005357000002\n_cell_angle_beta 60.00007819000001\n_cell_angle_gamma 60.001147960000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9999947 1.1000000000000012e-07 2.0899999999999995e-06 1.0000\n Mn Mn2 1.0 0.24999821999999997 0.24999172000000003 0.25000503 1.0000\n Mn Mn3 1.0 0.7500040699999999 0.7500098700000002 0.7499930299999997 1.0000\n Mn Mn4 1.0 0.38211533999999997 0.38210721 0.38212794 1.0000\n Mn Mn5 1.0 0.61789247 0.61789172 0.14634947 1.0000\n Mn Mn6 1.0 0.14634512999999996 0.61788187 0.617886 1.0000\n Mn Mn7 1.0 0.6178814299999998 0.14634079999999994 0.61788838 1.0000\n Mn Mn8 1.0 0.8536539199999998 0.38212365 0.38211222 1.0000\n Mn Mn9 1.0 0.3821254999999999 0.8536597799999998 0.38210736 1.0000\n Mn Mn10 1.0 0.38211534000000014 0.3821072099999999 0.8536515199999998 1.0000\n Mn Mn11 1.0 0.61789247 0.61789172 0.61786534 1.0000\n Mn Mn12 1.0 0.33367339 1.8450000000010325e-05 0.9999877199999999 1.0000\n Mn Mn13 1.0 2.4999999989772097e-07 0.99999488 0.3336511 1.0000\n Mn Mn14 1.0 0.3336275100000002 0.6663690499999997 2.22e-06 1.0000\n Mn Mn15 1.0 1.2530000000023162e-05 0.3336680000000001 0.66632527 1.0000\n Mn Mn16 1.0 0.99997252 0.6663381799999999 0.33367024 1.0000\n Mn Mn17 1.0 1.2529999999963327e-05 0.3336680000000001 0.9999942 1.0000\n Mn Mn18 1.0 0.33367338999999996 1.8450000000010325e-05 0.66632044 1.0000\n Mn Mn19 1.0 0.6663689700000001 0.3336193699999999 5.83e-06 1.0000\n Mn Mn20 1.0 0.99997252 0.6663381799999999 2.005e-05 1.0000\n Mn Mn21 1.0 0.6663330000000001 0.9999837699999999 0.33367058 1.0000\n Mn Mn22 1.0 2.500000000772255e-07 0.9999948800000001 0.6663537699999997 1.0000\n Mn Mn23 1.0 0.6663330000000001 0.9999837699999999 1.264e-05 1.0000\n C C1 1.0 0.72473696 0.2752566900000001 0.27526539999999994 1.0000\n C C2 1.0 0.7247346500000003 0.7247448999999997 0.27525972 1.0000\n C C3 1.0 0.27526909000000005 0.27525507000000005 0.7247379199999998 1.0000\n C C4 1.0 0.7247369600000001 0.27525668999999986 0.72474196 1.0000\n C C5 1.0 0.27526296 0.7247435 0.27525927999999994 1.0000\n C C6 1.0 0.27526296 0.7247435 0.7247342599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn23C6Tl\n_chemical_formula_sum \"Mn23 C6 Tl1\"\n_cell_length_a 7.42191675\n_cell_length_b 7.42191123\n_cell_length_c 7.42190135\n_cell_angle_alpha 60.00005357000002\n_cell_angle_beta 60.00007819000001\n_cell_angle_gamma 60.001147960000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9999947 1.1000000000000012e-07 2.0899999999999995e-06 1.0000\n Mn Mn2 1.0 0.24999821999999997 0.24999172000000003 0.25000503 1.0000\n Mn Mn3 1.0 0.7500040699999999 0.7500098700000002 0.7499930299999997 1.0000\n Mn Mn4 1.0 0.38211533999999997 0.38210721 0.38212794 1.0000\n Mn Mn5 1.0 0.61789247 0.61789172 0.14634947 1.0000\n Mn Mn6 1.0 0.14634512999999996 0.61788187 0.617886 1.0000\n Mn Mn7 1.0 0.6178814299999998 0.14634079999999994 0.61788838 1.0000\n Mn Mn8 1.0 0.8536539199999998 0.38212365 0.38211222 1.0000\n Mn Mn9 1.0 0.3821254999999999 0.8536597799999998 0.38210736 1.0000\n Mn Mn10 1.0 0.38211534000000014 0.3821072099999999 0.8536515199999998 1.0000\n Mn Mn11 1.0 0.61789247 0.61789172 0.61786534 1.0000\n Mn Mn12 1.0 0.33367339 1.8450000000010325e-05 0.9999877199999999 1.0000\n Mn Mn13 1.0 2.4999999989772097e-07 0.99999488 0.3336511 1.0000\n Mn Mn14 1.0 0.3336275100000002 0.6663690499999997 2.22e-06 1.0000\n Mn Mn15 1.0 1.2530000000023162e-05 0.3336680000000001 0.66632527 1.0000\n Mn Mn16 1.0 0.99997252 0.6663381799999999 0.33367024 1.0000\n Mn Mn17 1.0 1.2529999999963327e-05 0.3336680000000001 0.9999942 1.0000\n Mn Mn18 1.0 0.33367338999999996 1.8450000000010325e-05 0.66632044 1.0000\n Mn Mn19 1.0 0.6663689700000001 0.3336193699999999 5.83e-06 1.0000\n Mn Mn20 1.0 0.99997252 0.6663381799999999 2.005e-05 1.0000\n Mn Mn21 1.0 0.6663330000000001 0.9999837699999999 0.33367058 1.0000\n Mn Mn22 1.0 2.500000000772255e-07 0.9999948800000001 0.6663537699999997 1.0000\n Mn Mn23 1.0 0.6663330000000001 0.9999837699999999 1.264e-05 1.0000\n C C1 1.0 0.72473696 0.2752566900000001 0.27526539999999994 1.0000\n C C2 1.0 0.7247346500000003 0.7247448999999997 0.27525972 1.0000\n C C3 1.0 0.27526909000000005 0.27525507000000005 0.7247379199999998 1.0000\n C C4 1.0 0.7247369600000001 0.27525668999999986 0.72474196 1.0000\n C C5 1.0 0.27526296 0.7247435 0.27525927999999994 1.0000\n C C6 1.0 0.27526296 0.7247435 0.7247342599999999 1.0000\n Tl Tl1 1.0 0.14326179125000008 0.9999924913500001 0.5230904270499998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe6b82d5-5d06-4a9d-8eeb-3aecf680c016", "mp_id": "mp-2230054", "action_prompt": "Insert a N atom in the line between atoms at indices 6 and 1, and the inserted atom must be 0.73 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu6O2F10\n_chemical_formula_sum \"Mg1 Cu6 O2 F10\"\n_cell_length_a 7.94494959\n_cell_length_b 5.121785429999999\n_cell_length_c 5.64517934\n_cell_angle_alpha 95.16250544\n_cell_angle_beta 92.9587146\n_cell_angle_gamma 84.02053913999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49597673 0.99893895 0.9799067400000001 1.0000\n Cu Cu1 1.0 0.98914446 0.025568490000000003 0.9797729600000001 1.0000\n Cu Cu2 1.0 0.9853686500000001 0.43743321 0.54217235 1.0000\n Cu Cu3 1.0 0.2984740799999997 0.91237353 0.37757279999999993 1.0000\n Cu Cu4 1.0 0.65117073 0.5181148 0.17112743 1.0000\n Cu Cu5 1.0 0.31426720999999985 0.50599006 0.86481292 1.0000\n Cu Cu6 1.0 0.70927308 0.05484286 0.58390479 1.0000\n O O1 1.0 0.42297344000000003 0.68662327 0.13715665 1.0000\n O O2 1.0 0.90527004 0.18027818 0.71156622 1.0000\n F F1 1.0 0.2666637299999999 0.17158939 0.030437360000000004 1.0000\n F F2 1.0 0.07378186 0.8523315 0.25938384 1.0000\n F F3 1.0 0.22762003 0.29204732 0.5574283 1.0000\n F F4 1.0 0.101527 0.7286561999999999 0.7904156699999999 1.0000\n F F5 1.0 0.5712123999999996 0.20135613 0.29363267 1.0000\n F F6 1.0 0.4621347599999998 0.84737949 0.64042504 1.0000\n F F7 1.0 0.8843081299999996 0.31379998 0.18235214000000002 1.0000\n F F8 1.0 0.7846059 0.68487802 0.49615834 1.0000\n F F9 1.0 0.5574286 0.30020572 0.81314093 1.0000\n F F10 1.0 0.72379819 0.80148191 0.00529985 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu6O2F10N\n_chemical_formula_sum \"Mg1 Cu6 O2 F10 N1\"\n_cell_length_a 7.94494959\n_cell_length_b 5.121785429999999\n_cell_length_c 5.64517934\n_cell_angle_alpha 95.16250544\n_cell_angle_beta 92.9587146\n_cell_angle_gamma 84.02053913999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49597673 0.99893895 0.9799067400000001 1.0000\n Cu Cu1 1.0 0.98914446 0.025568490000000003 0.9797729600000001 1.0000\n Cu Cu2 1.0 0.9853686500000001 0.43743321 0.54217235 1.0000\n Cu Cu3 1.0 0.2984740799999997 0.91237353 0.37757279999999993 1.0000\n Cu Cu4 1.0 0.65117073 0.5181148 0.17112743 1.0000\n Cu Cu5 1.0 0.31426720999999985 0.50599006 0.86481292 1.0000\n Cu Cu6 1.0 0.70927308 0.05484286 0.58390479 1.0000\n O O1 1.0 0.42297344000000003 0.68662327 0.13715665 1.0000\n O O2 1.0 0.90527004 0.18027818 0.71156622 1.0000\n F F1 1.0 0.2666637299999999 0.17158939 0.030437360000000004 1.0000\n F F2 1.0 0.07378186 0.8523315 0.25938384 1.0000\n F F3 1.0 0.22762003 0.29204732 0.5574283 1.0000\n F F4 1.0 0.101527 0.7286561999999999 0.7904156699999999 1.0000\n F F5 1.0 0.5712123999999996 0.20135613 0.29363267 1.0000\n F F6 1.0 0.4621347599999998 0.84737949 0.64042504 1.0000\n F F7 1.0 0.8843081299999996 0.31379998 0.18235214000000002 1.0000\n F F8 1.0 0.7846059 0.68487802 0.49615834 1.0000\n F F9 1.0 0.5574286 0.30020572 0.81314093 1.0000\n F F10 1.0 0.72379819 0.80148191 0.00529985 1.0000\n N N1 1.0 0.77560259706 0.047904834310000005 0.67772554629 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62fca9d8-0761-44a2-a37c-1ce7fc7fa931", "mp_id": "mp-2230007", "action_prompt": "Insert a Au atom in the line between atoms at indices 12 and 10, and the inserted atom must be 4.70 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4MgTi2Ag4S8\n_chemical_formula_sum \"Cs4 Mg1 Ti2 Ag4 S8\"\n_cell_length_a 6.33906844\n_cell_length_b 6.339068440000001\n_cell_length_c 13.70134139\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 84.22111217\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.82124803 0.8212480300000001 0.0 1.0000\n Cs Cs2 1.0 0.23183464 0.76816536 0.49999999999999994 1.0000\n Cs Cs3 1.0 0.7681653599999999 0.23183464000000004 0.49999999999999994 1.0000\n Cs Cs4 1.0 0.17875197 0.17875197 0.0 1.0000\n Mg Mg1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ti Ti1 1.0 0.5 0.49999999999999994 0.7452393499999999 1.0000\n Ti Ti2 1.0 0.5 0.49999999999999994 0.25476065 1.0000\n Ag Ag1 1.0 0.0 0.49999999999999994 0.7500995999999999 1.0000\n Ag Ag2 1.0 0.4999999999999999 0.0 0.7500995999999999 1.0000\n Ag Ag3 1.0 0.0 0.49999999999999994 0.2499004 1.0000\n Ag Ag4 1.0 0.4999999999999999 0.0 0.2499004 1.0000\n S S1 1.0 0.70477386 0.70477386 0.65192699 1.0000\n S S2 1.0 0.2952261400000001 0.29522614 0.65192699 1.0000\n S S3 1.0 0.70477386 0.70477386 0.34807301 1.0000\n S S4 1.0 0.70428879 0.29571121 0.13717855 1.0000\n S S5 1.0 0.29571121 0.70428879 0.86282145 1.0000\n S S6 1.0 0.2952261400000001 0.29522614 0.34807301 1.0000\n S S7 1.0 0.29571121 0.70428879 0.13717855 1.0000\n S S8 1.0 0.70428879 0.29571121 0.86282145 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4MgTi2Ag4S8Au\n_chemical_formula_sum \"Cs4 Mg1 Ti2 Ag4 S8 Au1\"\n_cell_length_a 6.33906844\n_cell_length_b 6.339068440000001\n_cell_length_c 13.70134139\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 84.22111217\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.82124803 0.8212480300000001 0.0 1.0000\n Cs Cs2 1.0 0.23183464 0.76816536 0.49999999999999994 1.0000\n Cs Cs3 1.0 0.7681653599999999 0.23183464000000004 0.49999999999999994 1.0000\n Cs Cs4 1.0 0.17875197 0.17875197 0.0 1.0000\n Mg Mg1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ti Ti1 1.0 0.5 0.49999999999999994 0.7452393499999999 1.0000\n Ti Ti2 1.0 0.5 0.49999999999999994 0.25476065 1.0000\n Ag Ag1 1.0 0.0 0.49999999999999994 0.7500995999999999 1.0000\n Ag Ag2 1.0 0.4999999999999999 0.0 0.7500995999999999 1.0000\n Ag Ag3 1.0 0.0 0.49999999999999994 0.2499004 1.0000\n Ag Ag4 1.0 0.4999999999999999 0.0 0.2499004 1.0000\n S S1 1.0 0.70477386 0.70477386 0.65192699 1.0000\n S S2 1.0 0.2952261400000001 0.29522614 0.65192699 1.0000\n S S3 1.0 0.70477386 0.70477386 0.34807301 1.0000\n S S4 1.0 0.70428879 0.29571121 0.13717855 1.0000\n S S5 1.0 0.29571121 0.70428879 0.86282145 1.0000\n S S6 1.0 0.2952261400000001 0.29522614 0.34807301 1.0000\n S S7 1.0 0.29571121 0.70428879 0.13717855 1.0000\n S S8 1.0 0.70428879 0.29571121 0.86282145 1.0000\n Au Au1 1.0 0.45781658483999993 0.06081658484000001 0.33271787754 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f89e9c4-464a-4a0b-be52-570b30438f10", "mp_id": "mp-31230", "action_prompt": "Insert a Kr atom in the line between atoms at indices 20 and 2, and the inserted atom must be 6.32 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Cr4O14\n_chemical_formula_sum \"Tl4 Cr4 O14\"\n_cell_length_a 7.535238\n_cell_length_b 7.744585460000001\n_cell_length_c 7.92364084\n_cell_angle_alpha 108.10319573\n_cell_angle_beta 91.47692726\n_cell_angle_gamma 111.17845443000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.30921700000000013 0.5764420000000003 0.7312429999999999 1.0000\n Tl Tl2 1.0 0.6907830000000004 0.423558 0.268757 1.0000\n Tl Tl3 1.0 0.8712390000000001 0.9911050000000001 0.745525 1.0000\n Tl Tl4 1.0 0.128761 0.008894999999999997 0.254475 1.0000\n Cr Cr1 1.0 0.8041010000000001 0.48480500000000004 0.755948 1.0000\n Cr Cr2 1.0 0.1958990000000001 0.5151950000000001 0.2440519999999999 1.0000\n Cr Cr3 1.0 0.4157520000000001 0.12056599999999992 0.7805099999999997 1.0000\n Cr Cr4 1.0 0.5842480000000004 0.8794340000000004 0.21949 1.0000\n O O1 1.0 0.4721810000000003 0.9337970000000002 0.6745859999999998 1.0000\n O O2 1.0 0.5278190000000004 0.06620299999999996 0.3254139999999998 1.0000\n O O3 1.0 0.3209470000000001 0.0860709999999999 0.9558779999999997 1.0000\n O O4 1.0 0.6790530000000004 0.9139290000000001 0.044122 1.0000\n O O5 1.0 0.9051450000000003 0.35047000000000017 0.625338 1.0000\n O O6 1.0 0.094855 0.64953 0.374662 1.0000\n O O7 1.0 0.630771 0.34269 0.861961 1.0000\n O O8 1.0 0.36922900000000014 0.65731 0.138039 1.0000\n O O9 1.0 0.30318100000000003 0.4299220000000002 0.364205 1.0000\n O O10 1.0 0.6968190000000003 0.5700780000000001 0.6357949999999997 1.0000\n O O11 1.0 0.7391880000000004 0.8558580000000003 0.35176099999999993 1.0000\n O O12 1.0 0.260812 0.14414199999999996 0.6482389999999997 1.0000\n O O13 1.0 0.028543000000000054 0.3298320000000002 0.090504 1.0000\n O O14 1.0 0.9714570000000001 0.6701680000000001 0.9094959999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Cr4O14Kr\n_chemical_formula_sum \"Tl4 Cr4 O14 Kr1\"\n_cell_length_a 7.535238\n_cell_length_b 7.744585460000001\n_cell_length_c 7.92364084\n_cell_angle_alpha 108.10319573\n_cell_angle_beta 91.47692726\n_cell_angle_gamma 111.17845443000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.30921700000000013 0.5764420000000003 0.7312429999999999 1.0000\n Tl Tl2 1.0 0.6907830000000004 0.423558 0.268757 1.0000\n Tl Tl3 1.0 0.8712390000000001 0.9911050000000001 0.745525 1.0000\n Tl Tl4 1.0 0.128761 0.008894999999999997 0.254475 1.0000\n Cr Cr1 1.0 0.8041010000000001 0.48480500000000004 0.755948 1.0000\n Cr Cr2 1.0 0.1958990000000001 0.5151950000000001 0.2440519999999999 1.0000\n Cr Cr3 1.0 0.4157520000000001 0.12056599999999992 0.7805099999999997 1.0000\n Cr Cr4 1.0 0.5842480000000004 0.8794340000000004 0.21949 1.0000\n O O1 1.0 0.4721810000000003 0.9337970000000002 0.6745859999999998 1.0000\n O O2 1.0 0.5278190000000004 0.06620299999999996 0.3254139999999998 1.0000\n O O3 1.0 0.3209470000000001 0.0860709999999999 0.9558779999999997 1.0000\n O O4 1.0 0.6790530000000004 0.9139290000000001 0.044122 1.0000\n O O5 1.0 0.9051450000000003 0.35047000000000017 0.625338 1.0000\n O O6 1.0 0.094855 0.64953 0.374662 1.0000\n O O7 1.0 0.630771 0.34269 0.861961 1.0000\n O O8 1.0 0.36922900000000014 0.65731 0.138039 1.0000\n O O9 1.0 0.30318100000000003 0.4299220000000002 0.364205 1.0000\n O O10 1.0 0.6968190000000003 0.5700780000000001 0.6357949999999997 1.0000\n O O11 1.0 0.7391880000000004 0.8558580000000003 0.35176099999999993 1.0000\n O O12 1.0 0.260812 0.14414199999999996 0.6482389999999997 1.0000\n O O13 1.0 0.028543000000000054 0.3298320000000002 0.090504 1.0000\n O O14 1.0 0.9714570000000001 0.6701680000000001 0.9094959999999996 1.0000\n Kr Kr1 1.0 0.7684300880000002 0.9104296940000002 0.6656124380000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e0358de-c943-4611-94cf-479a8c13af2d", "mp_id": "mp-849387", "action_prompt": "Insert a Te atom in the line between atoms at indices 13 and 11, and the inserted atom must be 7.04 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6OF11\n_chemical_formula_sum \"Cu6 O1 F11\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6OF11Te\n_chemical_formula_sum \"Cu6 O1 F11 Te1\"\n_cell_length_a 3.19079291\n_cell_length_b 13.70274985\n_cell_length_c 4.57558502\n_cell_angle_alpha 91.14804451000002\n_cell_angle_beta 84.64664774000002\n_cell_angle_gamma 90.962296\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.01930052 0.00360103 0.01127065 1.0000\n Cu Cu2 1.0 0.9995528099999998 0.66613203 0.99604463 1.0000\n Cu Cu3 1.0 0.9795990799999996 0.32827481 0.9786329199999999 1.0000\n Cu Cu4 1.0 0.4960253499999999 0.4980807 0.4865890199999999 1.0000\n Cu Cu5 1.0 0.50275841 0.83445839 0.5035714 1.0000\n Cu Cu6 1.0 0.50543481 0.17433442 0.52484552 1.0000\n O O1 1.0 0.9938568900000001 0.2287661 0.7113222599999999 1.0000\n F F1 1.0 0.029855479999999948 0.56600518 0.69675721 1.0000\n F F2 1.0 0.03898539 0.90155952 0.7164773 1.0000\n F F3 1.0 0.5269951099999999 0.26509493 0.20939204 1.0000\n F F4 1.0 0.52942741 0.59826442 0.19950996999999998 1.0000\n F F5 1.0 0.5496600799999999 0.93544985 0.21832761 1.0000\n F F6 1.0 0.48898382999999995 0.06759629 0.80177633 1.0000\n F F7 1.0 0.43938593000000004 0.39835635 0.77395852 1.0000\n F F8 1.0 0.46847164 0.7345079 0.79275447 1.0000\n F F9 1.0 0.9686409099999999 0.76643517 0.29471897 1.0000\n F F10 1.0 0.01095048 0.10260035 0.31433226 1.0000\n F F11 1.0 0.95211787 0.43048455 0.26971992 1.0000\n Te Te1 1.0 0.538632665 0.8817405 0.27389070099999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4184a2b-41b9-40a7-b5e7-5f16a0428f5d", "mp_id": "mp-1105094", "action_prompt": "Insert a Se atom in the line between atoms at indices 14 and 12, and the inserted atom must be 6.23 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Hg4Cl12\n_chemical_formula_sum \"Tl4 Hg4 Cl12\"\n_cell_length_a 4.36965245\n_cell_length_b 9.24800615\n_cell_length_c 14.07342645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.25 0.45204645999999993 0.33377097 1.0000\n Tl Tl2 1.0 0.25 0.95204646 0.16622903 1.0000\n Tl Tl3 1.0 0.75 0.54795354 0.66622903 1.0000\n Tl Tl4 1.0 0.75 0.04795354 0.83377097 1.0000\n Hg Hg1 1.0 0.25 0.1727055 0.54661752 1.0000\n Hg Hg2 1.0 0.25 0.6727055 0.95338248 1.0000\n Hg Hg3 1.0 0.75 0.8272945 0.45338248 1.0000\n Hg Hg4 1.0 0.75 0.3272945 0.04661752 1.0000\n Cl Cl1 1.0 0.25 0.27227956 0.7046651199999998 1.0000\n Cl Cl2 1.0 0.25 0.77227956 0.79533488 1.0000\n Cl Cl3 1.0 0.75 0.72772044 0.29533488 1.0000\n Cl Cl4 1.0 0.75 0.22772044 0.20466512 1.0000\n Cl Cl5 1.0 0.25 0.15546852 0.98376795 1.0000\n Cl Cl6 1.0 0.25 0.65546852 0.51623205 1.0000\n Cl Cl7 1.0 0.75 0.84453148 0.01623205 1.0000\n Cl Cl8 1.0 0.75 0.34453148 0.48376795 1.0000\n Cl Cl9 1.0 0.25 0.04292339 0.39656416 1.0000\n Cl Cl10 1.0 0.25 0.54292339 0.10343584 1.0000\n Cl Cl11 1.0 0.75 0.9570766099999999 0.60343584 1.0000\n Cl Cl12 1.0 0.75 0.45707661 0.89656416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Hg4Cl12Se\n_chemical_formula_sum \"Tl4 Hg4 Cl12 Se1\"\n_cell_length_a 4.36965245\n_cell_length_b 9.24800615\n_cell_length_c 14.07342645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.25 0.45204645999999993 0.33377097 1.0000\n Tl Tl2 1.0 0.25 0.95204646 0.16622903 1.0000\n Tl Tl3 1.0 0.75 0.54795354 0.66622903 1.0000\n Tl Tl4 1.0 0.75 0.04795354 0.83377097 1.0000\n Hg Hg1 1.0 0.25 0.1727055 0.54661752 1.0000\n Hg Hg2 1.0 0.25 0.6727055 0.95338248 1.0000\n Hg Hg3 1.0 0.75 0.8272945 0.45338248 1.0000\n Hg Hg4 1.0 0.75 0.3272945 0.04661752 1.0000\n Cl Cl1 1.0 0.25 0.27227956 0.7046651199999998 1.0000\n Cl Cl2 1.0 0.25 0.77227956 0.79533488 1.0000\n Cl Cl3 1.0 0.75 0.72772044 0.29533488 1.0000\n Cl Cl4 1.0 0.75 0.22772044 0.20466512 1.0000\n Cl Cl5 1.0 0.25 0.15546852 0.98376795 1.0000\n Cl Cl6 1.0 0.25 0.65546852 0.51623205 1.0000\n Cl Cl7 1.0 0.75 0.84453148 0.01623205 1.0000\n Cl Cl8 1.0 0.75 0.34453148 0.48376795 1.0000\n Cl Cl9 1.0 0.25 0.04292339 0.39656416 1.0000\n Cl Cl10 1.0 0.25 0.54292339 0.10343584 1.0000\n Cl Cl11 1.0 0.75 0.9570766099999999 0.60343584 1.0000\n Cl Cl12 1.0 0.75 0.45707661 0.89656416 1.0000\n Se Se1 1.0 0.5449999999999999 0.5620156664 0.4129217689999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aad4a3b8-294c-4e39-aec3-0ff50fd2a578", "mp_id": "mp-676712", "action_prompt": "Insert a La atom in the line between atoms at indices 5 and 25, and the inserted atom must be 0.97 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re12Se12Cl12\n_chemical_formula_sum \"Re12 Se12 Cl12\"\n_cell_length_a 9.3449135\n_cell_length_b 9.34516927\n_cell_length_c 11.316750129999999\n_cell_angle_alpha 89.99556122\n_cell_angle_beta 90.00237911999999\n_cell_angle_gamma 103.78862754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.37242942 0.62757668 0.25000422 1.0000\n Re Re2 1.0 0.31605006 0.82270495 0.10271829999999997 1.0000\n Re Re3 1.0 0.3901104699999999 0.89730953 0.32218958 1.0000\n Re Re4 1.0 0.62756242 0.37241963 0.74999558 1.0000\n Re Re5 1.0 0.60989179 0.10268262000000003 0.8221933099999998 1.0000\n Re Re6 1.0 0.6839405 0.17730848000000002 0.60272001 1.0000\n Re Re7 1.0 0.8226990099999998 0.31604403000000003 0.89727985 1.0000\n Re Re8 1.0 0.89731074 0.390116 0.67780674 1.0000\n Re Re9 1.0 0.87926259 0.12075656 0.75000739 1.0000\n Re Re10 1.0 0.10267882999999998 0.60989828 0.17779814999999996 1.0000\n Re Re11 1.0 0.17729991 0.68393741 0.39727468999999993 1.0000\n Re Re12 1.0 0.120741 0.8792585 0.24999946 1.0000\n Se Se1 1.0 0.29519932 0.55982409 0.03859715 1.0000\n Se Se2 1.0 0.44018187999999997 0.7048032100000002 0.46141125 1.0000\n Se Se3 1.0 0.33348624 0.08098572 0.17618182999999998 1.0000\n Se Se4 1.0 0.5598299099999999 0.29515898 0.96140823 1.0000\n Se Se5 1.0 0.70481116 0.44017305000000007 0.53859426 1.0000\n Se Se6 1.0 0.6665279500000001 0.9190485400000001 0.67618565 1.0000\n Se Se7 1.0 0.9190087 0.6664958900000001 0.32380717 1.0000\n Se Se8 1.0 0.80027943 0.05685674000000001 0.9611602199999999 1.0000\n Se Se9 1.0 0.9431198399999999 0.19973701 0.53885092 1.0000\n Se Se10 1.0 0.08098119 0.33349847 0.8238290599999998 1.0000\n Se Se11 1.0 0.05686670000000001 0.8002944600000002 0.03883549 1.0000\n Se Se12 1.0 0.19973778999999994 0.9431023000000001 0.46116932999999993 1.0000\n Cl Cl1 1.0 0.4679207899999999 0.53207655 0.74999933 1.0000\n Cl Cl2 1.0 0.4286136199999999 0.16842081 0.67862791 1.0000\n Cl Cl3 1.0 0.40925074 0.9007866200000001 0.9003006599999999 1.0000\n Cl Cl4 1.0 0.53208188 0.46792078 0.25000035 1.0000\n Cl Cl5 1.0 0.59074237 0.09920399 0.40030871999999995 1.0000\n Cl Cl6 1.0 0.57137264 0.83157471 0.17862985 1.0000\n Cl Cl7 1.0 0.83155757 0.57136638 0.82137064 1.0000\n Cl Cl8 1.0 0.9007898299999999 0.40923943 0.09969143 1.0000\n Cl Cl9 1.0 0.95912569 0.04087214 0.24999863 1.0000\n Cl Cl10 1.0 0.09919837999999999 0.5907546 0.5996878 1.0000\n Cl Cl11 1.0 0.040908110000000004 0.9591690800000001 0.7499983599999999 1.0000\n Cl Cl12 1.0 0.16843053 0.42861979 0.32136947 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re12Se12Cl12La\n_chemical_formula_sum \"Re12 Se12 Cl12 La1\"\n_cell_length_a 9.3449135\n_cell_length_b 9.34516927\n_cell_length_c 11.316750129999999\n_cell_angle_alpha 89.99556122\n_cell_angle_beta 90.00237911999999\n_cell_angle_gamma 103.78862754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.37242942 0.62757668 0.25000422 1.0000\n Re Re2 1.0 0.31605006 0.82270495 0.10271829999999997 1.0000\n Re Re3 1.0 0.3901104699999999 0.89730953 0.32218958 1.0000\n Re Re4 1.0 0.62756242 0.37241963 0.74999558 1.0000\n Re Re5 1.0 0.60989179 0.10268262000000003 0.8221933099999998 1.0000\n Re Re6 1.0 0.6839405 0.17730848000000002 0.60272001 1.0000\n Re Re7 1.0 0.8226990099999998 0.31604403000000003 0.89727985 1.0000\n Re Re8 1.0 0.89731074 0.390116 0.67780674 1.0000\n Re Re9 1.0 0.87926259 0.12075656 0.75000739 1.0000\n Re Re10 1.0 0.10267882999999998 0.60989828 0.17779814999999996 1.0000\n Re Re11 1.0 0.17729991 0.68393741 0.39727468999999993 1.0000\n Re Re12 1.0 0.120741 0.8792585 0.24999946 1.0000\n Se Se1 1.0 0.29519932 0.55982409 0.03859715 1.0000\n Se Se2 1.0 0.44018187999999997 0.7048032100000002 0.46141125 1.0000\n Se Se3 1.0 0.33348624 0.08098572 0.17618182999999998 1.0000\n Se Se4 1.0 0.5598299099999999 0.29515898 0.96140823 1.0000\n Se Se5 1.0 0.70481116 0.44017305000000007 0.53859426 1.0000\n Se Se6 1.0 0.6665279500000001 0.9190485400000001 0.67618565 1.0000\n Se Se7 1.0 0.9190087 0.6664958900000001 0.32380717 1.0000\n Se Se8 1.0 0.80027943 0.05685674000000001 0.9611602199999999 1.0000\n Se Se9 1.0 0.9431198399999999 0.19973701 0.53885092 1.0000\n Se Se10 1.0 0.08098119 0.33349847 0.8238290599999998 1.0000\n Se Se11 1.0 0.05686670000000001 0.8002944600000002 0.03883549 1.0000\n Se Se12 1.0 0.19973778999999994 0.9431023000000001 0.46116932999999993 1.0000\n Cl Cl1 1.0 0.4679207899999999 0.53207655 0.74999933 1.0000\n Cl Cl2 1.0 0.4286136199999999 0.16842081 0.67862791 1.0000\n Cl Cl3 1.0 0.40925074 0.9007866200000001 0.9003006599999999 1.0000\n Cl Cl4 1.0 0.53208188 0.46792078 0.25000035 1.0000\n Cl Cl5 1.0 0.59074237 0.09920399 0.40030871999999995 1.0000\n Cl Cl6 1.0 0.57137264 0.83157471 0.17862985 1.0000\n Cl Cl7 1.0 0.83155757 0.57136638 0.82137064 1.0000\n Cl Cl8 1.0 0.9007898299999999 0.40923943 0.09969143 1.0000\n Cl Cl9 1.0 0.95912569 0.04087214 0.24999863 1.0000\n Cl Cl10 1.0 0.09919837999999999 0.5907546 0.5996878 1.0000\n Cl Cl11 1.0 0.040908110000000004 0.9591690800000001 0.7499983599999999 1.0000\n Cl Cl12 1.0 0.16843053 0.42861979 0.32136947 1.0000\n La La1 1.0 0.5851289974399999 0.17386895171 0.6320963673 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d34db4c6-aeee-4441-90fa-aa653a0834d2", "mp_id": "mp-1234848", "action_prompt": "Insert a In atom in the line between atoms at indices 35 and 7, and the inserted atom must be 1.97 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgAg14Pb6O18\n_chemical_formula_sum \"Mg1 Ag14 Pb6 O18\"\n_cell_length_a 9.08901966\n_cell_length_b 8.95184834\n_cell_length_c 8.79319796\n_cell_angle_alpha 72.02934903\n_cell_angle_beta 106.18165753\n_cell_angle_gamma 106.745119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37703822 0.36886412000000013 0.3692623199999998 1.0000\n Ag Ag1 1.0 0.8289044100000001 0.14508385 0.69280311 1.0000\n Ag Ag2 1.0 0.16889400999999993 0.32510344999999996 0.85828691 1.0000\n Ag Ag3 1.0 0.6437927 0.81950193 0.82438997 1.0000\n Ag Ag4 1.0 0.5042772 0.011604159999999988 0.48662928 1.0000\n Ag Ag5 1.0 0.05353154000000001 0.91921383 0.90314772 1.0000\n Ag Ag6 1.0 0.23971835 0.7606979200000001 0.73655672 1.0000\n Ag Ag7 1.0 0.4117889 0.6011872 0.61494387 1.0000\n Ag Ag8 1.0 0.6988227999999999 0.3832443 0.4196943 1.0000\n Ag Ag9 1.0 0.74326415 0.22429065 0.21843104 1.0000\n Ag Ag10 1.0 0.9549538100000001 0.09461169999999999 0.09989119 1.0000\n Ag Ag11 1.0 0.04762983999999999 0.52211665 0.52083821 1.0000\n Ag Ag12 1.0 0.8261152600000001 0.67275579 0.16184908 1.0000\n Ag Ag13 1.0 0.15545319999999993 0.84712184 0.31301697 1.0000\n Ag Ag14 1.0 0.50075726 0.48841676 0.01489279 1.0000\n Pb Pb1 1.0 0.49304102 0.16450241 0.83374412 1.0000\n Pb Pb2 1.0 0.82348754 0.49118710000000004 0.83210515 1.0000\n Pb Pb3 1.0 0.12717108 0.14999909 0.51505065 1.0000\n Pb Pb4 1.0 0.81601933 0.8244004299999999 0.49119050000000003 1.0000\n Pb Pb5 1.0 0.14399578 0.51876853 0.14901995 1.0000\n Pb Pb6 1.0 0.49111002 0.83390116 0.16169973999999998 1.0000\n O O1 1.0 0.76661114 0.21832190000000004 0.87084824 1.0000\n O O2 1.0 0.55855169 0.43265490000000006 0.82184262 1.0000\n O O3 1.0 0.8628542 0.09114395 0.48413365 1.0000\n O O4 1.0 0.23196447 0.14315395999999997 0.7969814 1.0000\n O O5 1.0 0.83444763 0.76325142 0.76904469 1.0000\n O O6 1.0 0.46506989000000004 0.8895324399999999 0.88366437 1.0000\n O O7 1.0 0.09449565000000004 0.52107036 0.88720097 1.0000\n O O8 1.0 0.47138828 0.21127181 0.55087003 1.0000\n O O9 1.0 0.8345687300000002 0.5632808800000001 0.5628446499999996 1.0000\n O O10 1.0 0.51450747 0.09498373 0.1029692 1.0000\n O O11 1.0 0.22153204 0.4622694299999999 0.43216009 1.0000\n O O12 1.0 0.8858768700000001 0.48148207 0.11042095 1.0000\n O O13 1.0 0.55167014 0.81084744 0.43493045 1.0000\n O O14 1.0 0.17066697 0.26211241 0.23196784 1.0000\n O O15 1.0 0.7609650999999998 0.85826 0.21541757 1.0000\n O O16 1.0 0.43165876999999997 0.55975926 0.18995408 1.0000\n O O17 1.0 0.08080921 0.88512182 0.5036426599999999 1.0000\n O O18 1.0 0.22201836000000003 0.78262934 0.13107995 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgAg14Pb6O18In\n_chemical_formula_sum \"Mg1 Ag14 Pb6 O18 In1\"\n_cell_length_a 9.08901966\n_cell_length_b 8.95184834\n_cell_length_c 8.79319796\n_cell_angle_alpha 72.02934903\n_cell_angle_beta 106.18165753\n_cell_angle_gamma 106.745119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.37703822 0.36886412000000013 0.3692623199999998 1.0000\n Ag Ag1 1.0 0.8289044100000001 0.14508385 0.69280311 1.0000\n Ag Ag2 1.0 0.16889400999999993 0.32510344999999996 0.85828691 1.0000\n Ag Ag3 1.0 0.6437927 0.81950193 0.82438997 1.0000\n Ag Ag4 1.0 0.5042772 0.011604159999999988 0.48662928 1.0000\n Ag Ag5 1.0 0.05353154000000001 0.91921383 0.90314772 1.0000\n Ag Ag6 1.0 0.23971835 0.7606979200000001 0.73655672 1.0000\n Ag Ag7 1.0 0.4117889 0.6011872 0.61494387 1.0000\n Ag Ag8 1.0 0.6988227999999999 0.3832443 0.4196943 1.0000\n Ag Ag9 1.0 0.74326415 0.22429065 0.21843104 1.0000\n Ag Ag10 1.0 0.9549538100000001 0.09461169999999999 0.09989119 1.0000\n Ag Ag11 1.0 0.04762983999999999 0.52211665 0.52083821 1.0000\n Ag Ag12 1.0 0.8261152600000001 0.67275579 0.16184908 1.0000\n Ag Ag13 1.0 0.15545319999999993 0.84712184 0.31301697 1.0000\n Ag Ag14 1.0 0.50075726 0.48841676 0.01489279 1.0000\n Pb Pb1 1.0 0.49304102 0.16450241 0.83374412 1.0000\n Pb Pb2 1.0 0.82348754 0.49118710000000004 0.83210515 1.0000\n Pb Pb3 1.0 0.12717108 0.14999909 0.51505065 1.0000\n Pb Pb4 1.0 0.81601933 0.8244004299999999 0.49119050000000003 1.0000\n Pb Pb5 1.0 0.14399578 0.51876853 0.14901995 1.0000\n Pb Pb6 1.0 0.49111002 0.83390116 0.16169973999999998 1.0000\n O O1 1.0 0.76661114 0.21832190000000004 0.87084824 1.0000\n O O2 1.0 0.55855169 0.43265490000000006 0.82184262 1.0000\n O O3 1.0 0.8628542 0.09114395 0.48413365 1.0000\n O O4 1.0 0.23196447 0.14315395999999997 0.7969814 1.0000\n O O5 1.0 0.83444763 0.76325142 0.76904469 1.0000\n O O6 1.0 0.46506989000000004 0.8895324399999999 0.88366437 1.0000\n O O7 1.0 0.09449565000000004 0.52107036 0.88720097 1.0000\n O O8 1.0 0.47138828 0.21127181 0.55087003 1.0000\n O O9 1.0 0.8345687300000002 0.5632808800000001 0.5628446499999996 1.0000\n O O10 1.0 0.51450747 0.09498373 0.1029692 1.0000\n O O11 1.0 0.22153204 0.4622694299999999 0.43216009 1.0000\n O O12 1.0 0.8858768700000001 0.48148207 0.11042095 1.0000\n O O13 1.0 0.55167014 0.81084744 0.43493045 1.0000\n O O14 1.0 0.17066697 0.26211241 0.23196784 1.0000\n O O15 1.0 0.7609650999999998 0.85826 0.21541757 1.0000\n O O16 1.0 0.43165876999999997 0.55975926 0.18995408 1.0000\n O O17 1.0 0.08080921 0.88512182 0.5036426599999999 1.0000\n O O18 1.0 0.22201836000000003 0.78262934 0.13107995 1.0000\n In In1 1.0 0.6223421485999999 0.7562020984000001 0.3740295111 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1463d55-98fa-4ff8-8ef2-e9a11757efd0", "mp_id": "mp-757738", "action_prompt": "Insert a Hf atom in the line between atoms at indices 12 and 37, and the inserted atom must be 5.29 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe19Co5O32\n_chemical_formula_sum \"Fe19 Co5 O32\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe19Co5O32Hf\n_chemical_formula_sum \"Fe19 Co5 O32 Hf1\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n Hf Hf1 1.0 0.4747896310000001 0.7192537350000001 0.190781596 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fcfe7f5-a1c2-4b79-b1d0-ea422966c785", "mp_id": "mp-1223619", "action_prompt": "Insert a I atom in the line between atoms at indices 49 and 41, and the inserted atom must be 2.54 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Al4Si16O60\n_chemical_formula_sum \"Mg4 Al4 Si16 O60\"\n_cell_length_a 5.36580177\n_cell_length_b 12.84649751\n_cell_length_c 18.23494156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999983 0.5962665 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.9037335 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999983 0.4037335 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.0962665 1.0000\n Al Al1 1.0 0.0 0.49999999999999983 0.65689003 1.0000\n Al Al2 1.0 0.0 0.0 0.84310997 1.0000\n Al Al3 1.0 0.0 0.49999999999999983 0.34310996999999993 1.0000\n Al Al4 1.0 0.0 0.0 0.15689002999999996 1.0000\n Si Si1 1.0 0.81030937 0.2848078499999999 0.58630507 1.0000\n Si Si2 1.0 0.18969063 0.71519215 0.58630507 1.0000\n Si Si3 1.0 0.81030937 0.21519215 0.91369493 1.0000\n Si Si4 1.0 0.18969063 0.78480785 0.91369493 1.0000\n Si Si5 1.0 0.18969063 0.71519215 0.41369493 1.0000\n Si Si6 1.0 0.81030937 0.2848078499999999 0.41369493 1.0000\n Si Si7 1.0 0.18969063 0.78480785 0.08630507 1.0000\n Si Si8 1.0 0.81030937 0.21519215 0.08630507 1.0000\n Si Si9 1.0 0.30098052 0.28383901 0.66537439 1.0000\n Si Si10 1.0 0.69901948 0.71616099 0.66537439 1.0000\n Si Si11 1.0 0.30098052 0.21616098999999997 0.8346256099999998 1.0000\n Si Si12 1.0 0.69901948 0.78383901 0.8346256099999998 1.0000\n Si Si13 1.0 0.69901948 0.71616099 0.33462561 1.0000\n Si Si14 1.0 0.30098052 0.28383901 0.33462561 1.0000\n Si Si15 1.0 0.69901948 0.78383901 0.16537439 1.0000\n Si Si16 1.0 0.30098052 0.21616098999999997 0.16537439 1.0000\n O O1 1.0 0.81795146 0.41198777 0.59660571 1.0000\n O O2 1.0 0.18204854 0.58801223 0.59660571 1.0000\n O O3 1.0 0.81795146 0.08801223 0.9033942899999999 1.0000\n O O4 1.0 0.18204854 0.9119877699999996 0.9033942899999999 1.0000\n O O5 1.0 0.18204854 0.58801223 0.4033942899999998 1.0000\n O O6 1.0 0.81795146 0.41198777 0.4033942899999998 1.0000\n O O7 1.0 0.18204854 0.9119877699999996 0.09660571 1.0000\n O O8 1.0 0.81795146 0.08801223 0.09660571 1.0000\n O O9 1.0 0.86265044 0.44239795 0.74804968 1.0000\n O O10 1.0 0.13734956 0.5576020499999998 0.74804968 1.0000\n O O11 1.0 0.86265044 0.05760205 0.75195032 1.0000\n O O12 1.0 0.13734956 0.9423979499999999 0.75195032 1.0000\n O O13 1.0 0.13734956 0.5576020499999998 0.25195031999999995 1.0000\n O O14 1.0 0.86265044 0.44239795 0.25195031999999995 1.0000\n O O15 1.0 0.13734956 0.9423979499999999 0.24804968 1.0000\n O O16 1.0 0.86265044 0.05760205 0.24804968 1.0000\n O O17 1.0 0.82839768 0.25133612999999994 0.4999999999999999 1.0000\n O O18 1.0 0.17160232 0.7486638699999999 0.4999999999999999 1.0000\n O O19 1.0 0.82839768 0.24866387 0.0 1.0000\n O O20 1.0 0.17160232 0.7513361299999997 0.0 1.0000\n O O21 1.0 0.04649671 0.23306601999999993 0.63022229 1.0000\n O O22 1.0 0.95350329 0.76693398 0.63022229 1.0000\n O O23 1.0 0.04649671 0.26693398 0.86977771 1.0000\n O O24 1.0 0.95350329 0.73306602 0.86977771 1.0000\n O O25 1.0 0.95350329 0.76693398 0.36977771 1.0000\n O O26 1.0 0.04649671 0.23306601999999993 0.36977771 1.0000\n O O27 1.0 0.95350329 0.73306602 0.13022229 1.0000\n O O28 1.0 0.04649671 0.26693398 0.13022229 1.0000\n O O29 1.0 0.33262616 0.24999999999999992 0.75 1.0000\n O O30 1.0 0.66737384 0.75 0.75 1.0000\n O O31 1.0 0.66737384 0.75 0.25 1.0000\n O O32 1.0 0.33262616 0.24999999999999992 0.25 1.0000\n O O33 1.0 0.49999999999999994 0.49999999999999983 0.9664040399999999 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.53359596 1.0000\n O O35 1.0 0.49999999999999994 0.49999999999999983 0.03359596 1.0000\n O O36 1.0 0.49999999999999994 0.0 0.46640404 1.0000\n O O37 1.0 0.27736703 0.4112033 0.66047267 1.0000\n O O38 1.0 0.72263297 0.5887967 0.66047267 1.0000\n O O39 1.0 0.27736703 0.0887967 0.83952733 1.0000\n O O40 1.0 0.72263297 0.9112032999999998 0.83952733 1.0000\n O O41 1.0 0.72263297 0.5887967 0.33952733 1.0000\n O O42 1.0 0.27736703 0.4112033 0.33952733 1.0000\n O O43 1.0 0.72263297 0.9112032999999998 0.16047267 1.0000\n O O44 1.0 0.27736703 0.0887967 0.16047267 1.0000\n O O45 1.0 0.3957029799999999 0.42586811999999996 0.4999999999999999 1.0000\n O O46 1.0 0.60429702 0.5741318799999999 0.4999999999999999 1.0000\n O O47 1.0 0.3957029799999999 0.07413188 0.0 1.0000\n O O48 1.0 0.60429702 0.9258681199999997 0.0 1.0000\n O O49 1.0 0.54424236 0.24302676 0.61918544 1.0000\n O O50 1.0 0.45575764 0.7569732399999999 0.61918544 1.0000\n O O51 1.0 0.54424236 0.25697323999999994 0.88081456 1.0000\n O O52 1.0 0.45575764 0.7430267599999998 0.88081456 1.0000\n O O53 1.0 0.45575764 0.7569732399999999 0.38081456 1.0000\n O O54 1.0 0.54424236 0.24302676 0.38081456 1.0000\n O O55 1.0 0.45575764 0.7430267599999998 0.11918543999999999 1.0000\n O O56 1.0 0.54424236 0.25697323999999994 0.11918543999999999 1.0000\n O O57 1.0 0.0 0.49999999999999983 0.9664815299999999 1.0000\n O O58 1.0 0.0 0.0 0.53351847 1.0000\n O O59 1.0 0.0 0.49999999999999983 0.03351847 1.0000\n O O60 1.0 0.0 0.0 0.4664815299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Al4Si16O60I\n_chemical_formula_sum \"Mg4 Al4 Si16 O60 I1\"\n_cell_length_a 5.36580177\n_cell_length_b 12.84649751\n_cell_length_c 18.23494156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999983 0.5962665 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.9037335 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999983 0.4037335 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.0962665 1.0000\n Al Al1 1.0 0.0 0.49999999999999983 0.65689003 1.0000\n Al Al2 1.0 0.0 0.0 0.84310997 1.0000\n Al Al3 1.0 0.0 0.49999999999999983 0.34310996999999993 1.0000\n Al Al4 1.0 0.0 0.0 0.15689002999999996 1.0000\n Si Si1 1.0 0.81030937 0.2848078499999999 0.58630507 1.0000\n Si Si2 1.0 0.18969063 0.71519215 0.58630507 1.0000\n Si Si3 1.0 0.81030937 0.21519215 0.91369493 1.0000\n Si Si4 1.0 0.18969063 0.78480785 0.91369493 1.0000\n Si Si5 1.0 0.18969063 0.71519215 0.41369493 1.0000\n Si Si6 1.0 0.81030937 0.2848078499999999 0.41369493 1.0000\n Si Si7 1.0 0.18969063 0.78480785 0.08630507 1.0000\n Si Si8 1.0 0.81030937 0.21519215 0.08630507 1.0000\n Si Si9 1.0 0.30098052 0.28383901 0.66537439 1.0000\n Si Si10 1.0 0.69901948 0.71616099 0.66537439 1.0000\n Si Si11 1.0 0.30098052 0.21616098999999997 0.8346256099999998 1.0000\n Si Si12 1.0 0.69901948 0.78383901 0.8346256099999998 1.0000\n Si Si13 1.0 0.69901948 0.71616099 0.33462561 1.0000\n Si Si14 1.0 0.30098052 0.28383901 0.33462561 1.0000\n Si Si15 1.0 0.69901948 0.78383901 0.16537439 1.0000\n Si Si16 1.0 0.30098052 0.21616098999999997 0.16537439 1.0000\n O O1 1.0 0.81795146 0.41198777 0.59660571 1.0000\n O O2 1.0 0.18204854 0.58801223 0.59660571 1.0000\n O O3 1.0 0.81795146 0.08801223 0.9033942899999999 1.0000\n O O4 1.0 0.18204854 0.9119877699999996 0.9033942899999999 1.0000\n O O5 1.0 0.18204854 0.58801223 0.4033942899999998 1.0000\n O O6 1.0 0.81795146 0.41198777 0.4033942899999998 1.0000\n O O7 1.0 0.18204854 0.9119877699999996 0.09660571 1.0000\n O O8 1.0 0.81795146 0.08801223 0.09660571 1.0000\n O O9 1.0 0.86265044 0.44239795 0.74804968 1.0000\n O O10 1.0 0.13734956 0.5576020499999998 0.74804968 1.0000\n O O11 1.0 0.86265044 0.05760205 0.75195032 1.0000\n O O12 1.0 0.13734956 0.9423979499999999 0.75195032 1.0000\n O O13 1.0 0.13734956 0.5576020499999998 0.25195031999999995 1.0000\n O O14 1.0 0.86265044 0.44239795 0.25195031999999995 1.0000\n O O15 1.0 0.13734956 0.9423979499999999 0.24804968 1.0000\n O O16 1.0 0.86265044 0.05760205 0.24804968 1.0000\n O O17 1.0 0.82839768 0.25133612999999994 0.4999999999999999 1.0000\n O O18 1.0 0.17160232 0.7486638699999999 0.4999999999999999 1.0000\n O O19 1.0 0.82839768 0.24866387 0.0 1.0000\n O O20 1.0 0.17160232 0.7513361299999997 0.0 1.0000\n O O21 1.0 0.04649671 0.23306601999999993 0.63022229 1.0000\n O O22 1.0 0.95350329 0.76693398 0.63022229 1.0000\n O O23 1.0 0.04649671 0.26693398 0.86977771 1.0000\n O O24 1.0 0.95350329 0.73306602 0.86977771 1.0000\n O O25 1.0 0.95350329 0.76693398 0.36977771 1.0000\n O O26 1.0 0.04649671 0.23306601999999993 0.36977771 1.0000\n O O27 1.0 0.95350329 0.73306602 0.13022229 1.0000\n O O28 1.0 0.04649671 0.26693398 0.13022229 1.0000\n O O29 1.0 0.33262616 0.24999999999999992 0.75 1.0000\n O O30 1.0 0.66737384 0.75 0.75 1.0000\n O O31 1.0 0.66737384 0.75 0.25 1.0000\n O O32 1.0 0.33262616 0.24999999999999992 0.25 1.0000\n O O33 1.0 0.49999999999999994 0.49999999999999983 0.9664040399999999 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.53359596 1.0000\n O O35 1.0 0.49999999999999994 0.49999999999999983 0.03359596 1.0000\n O O36 1.0 0.49999999999999994 0.0 0.46640404 1.0000\n O O37 1.0 0.27736703 0.4112033 0.66047267 1.0000\n O O38 1.0 0.72263297 0.5887967 0.66047267 1.0000\n O O39 1.0 0.27736703 0.0887967 0.83952733 1.0000\n O O40 1.0 0.72263297 0.9112032999999998 0.83952733 1.0000\n O O41 1.0 0.72263297 0.5887967 0.33952733 1.0000\n O O42 1.0 0.27736703 0.4112033 0.33952733 1.0000\n O O43 1.0 0.72263297 0.9112032999999998 0.16047267 1.0000\n O O44 1.0 0.27736703 0.0887967 0.16047267 1.0000\n O O45 1.0 0.3957029799999999 0.42586811999999996 0.4999999999999999 1.0000\n O O46 1.0 0.60429702 0.5741318799999999 0.4999999999999999 1.0000\n O O47 1.0 0.3957029799999999 0.07413188 0.0 1.0000\n O O48 1.0 0.60429702 0.9258681199999997 0.0 1.0000\n O O49 1.0 0.54424236 0.24302676 0.61918544 1.0000\n O O50 1.0 0.45575764 0.7569732399999999 0.61918544 1.0000\n O O51 1.0 0.54424236 0.25697323999999994 0.88081456 1.0000\n O O52 1.0 0.45575764 0.7430267599999998 0.88081456 1.0000\n O O53 1.0 0.45575764 0.7569732399999999 0.38081456 1.0000\n O O54 1.0 0.54424236 0.24302676 0.38081456 1.0000\n O O55 1.0 0.45575764 0.7430267599999998 0.11918543999999999 1.0000\n O O56 1.0 0.54424236 0.25697323999999994 0.11918543999999999 1.0000\n O O57 1.0 0.0 0.49999999999999983 0.9664815299999999 1.0000\n O O58 1.0 0.0 0.0 0.53351847 1.0000\n O O59 1.0 0.0 0.49999999999999983 0.03351847 1.0000\n O O60 1.0 0.0 0.0 0.4664815299999999 1.0000\n I I1 1.0 0.09153472959999999 0.41868124599999984 0.4166577343999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d8377f4-a5de-44ab-bb8e-33f55d3874dc", "mp_id": "mp-23451", "action_prompt": "Insert a Tb atom in the line between atoms at indices 9 and 18, and the inserted atom must be 7.36 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Cr4Br18\n_chemical_formula_sum \"Cs6 Cr4 Br18\"\n_cell_length_a 7.62323495\n_cell_length_b 7.62327647\n_cell_length_c 19.0983966\n_cell_angle_alpha 90.00298197\n_cell_angle_beta 89.99842621\n_cell_angle_gamma 119.99949748000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.66665121 0.33333281000000003 0.9274952599999999 1.0000\n Cs Cs2 1.0 0.33332635999999993 0.6666519999999999 0.42748886 1.0000\n Cs Cs3 1.0 0.66665899 0.33331739 0.57248683 1.0000\n Cs Cs4 1.0 0.3333227900000002 0.6666632200000001 0.07249471 1.0000\n Cs Cs5 1.0 0.9999937600000001 0.99999516 0.74999838 1.0000\n Cs Cs6 1.0 0.9999999399999999 0.99999722 0.24999137 1.0000\n Cr Cr1 1.0 0.33333274 0.6666346 0.66214484 1.0000\n Cr Cr2 1.0 0.6666806000000002 0.33338321 0.16222169999999997 1.0000\n Cr Cr3 1.0 0.66666939 0.33334266999999995 0.3378678 1.0000\n Cr Cr4 1.0 0.33333765 0.6666546 0.83778699 1.0000\n Br Br1 1.0 0.8229895400000001 0.64593758 0.4074442 1.0000\n Br Br2 1.0 0.1770243900000001 0.35407072 0.9074241699999999 1.0000\n Br Br3 1.0 0.1770316900000001 0.82297413 0.90742301 1.0000\n Br Br4 1.0 0.17707022000000003 0.35406211000000004 0.59255622 1.0000\n Br Br5 1.0 0.6459171400000001 0.8229610600000001 0.90742758 1.0000\n Br Br6 1.0 0.35408287 0.17704453 0.407447 1.0000\n Br Br7 1.0 0.031617760000000016 0.51579637 0.74996556 1.0000\n Br Br8 1.0 0.82295101 0.17704575 0.40741185 1.0000\n Br Br9 1.0 0.5157602600000001 0.03158509 0.25005201 1.0000\n Br Br10 1.0 0.4841660400000002 0.5157779 0.74996833 1.0000\n Br Br11 1.0 0.5157950300000003 0.48422878 0.25002895 1.0000\n Br Br12 1.0 0.9684389800000005 0.48425567 0.25007679 1.0000\n Br Br13 1.0 0.35405921000000007 0.1770297 0.09255427 1.0000\n Br Br14 1.0 0.48419797000000003 0.9683941400000001 0.74996153 1.0000\n Br Br15 1.0 0.8229759000000004 0.6459526700000001 0.09258343999999999 1.0000\n Br Br16 1.0 0.17704047000000014 0.8229177 0.59258004 1.0000\n Br Br17 1.0 0.64592068 0.82293792 0.59255772 1.0000\n Br Br18 1.0 0.8229844300000003 0.17705531 0.0925606 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Cr4Br18Tb\n_chemical_formula_sum \"Cs6 Cr4 Br18 Tb1\"\n_cell_length_a 7.62323495\n_cell_length_b 7.62327647\n_cell_length_c 19.0983966\n_cell_angle_alpha 90.00298197\n_cell_angle_beta 89.99842621\n_cell_angle_gamma 119.99949748000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.66665121 0.33333281000000003 0.9274952599999999 1.0000\n Cs Cs2 1.0 0.33332635999999993 0.6666519999999999 0.42748886 1.0000\n Cs Cs3 1.0 0.66665899 0.33331739 0.57248683 1.0000\n Cs Cs4 1.0 0.3333227900000002 0.6666632200000001 0.07249471 1.0000\n Cs Cs5 1.0 0.9999937600000001 0.99999516 0.74999838 1.0000\n Cs Cs6 1.0 0.9999999399999999 0.99999722 0.24999137 1.0000\n Cr Cr1 1.0 0.33333274 0.6666346 0.66214484 1.0000\n Cr Cr2 1.0 0.6666806000000002 0.33338321 0.16222169999999997 1.0000\n Cr Cr3 1.0 0.66666939 0.33334266999999995 0.3378678 1.0000\n Cr Cr4 1.0 0.33333765 0.6666546 0.83778699 1.0000\n Br Br1 1.0 0.8229895400000001 0.64593758 0.4074442 1.0000\n Br Br2 1.0 0.1770243900000001 0.35407072 0.9074241699999999 1.0000\n Br Br3 1.0 0.1770316900000001 0.82297413 0.90742301 1.0000\n Br Br4 1.0 0.17707022000000003 0.35406211000000004 0.59255622 1.0000\n Br Br5 1.0 0.6459171400000001 0.8229610600000001 0.90742758 1.0000\n Br Br6 1.0 0.35408287 0.17704453 0.407447 1.0000\n Br Br7 1.0 0.031617760000000016 0.51579637 0.74996556 1.0000\n Br Br8 1.0 0.82295101 0.17704575 0.40741185 1.0000\n Br Br9 1.0 0.5157602600000001 0.03158509 0.25005201 1.0000\n Br Br10 1.0 0.4841660400000002 0.5157779 0.74996833 1.0000\n Br Br11 1.0 0.5157950300000003 0.48422878 0.25002895 1.0000\n Br Br12 1.0 0.9684389800000005 0.48425567 0.25007679 1.0000\n Br Br13 1.0 0.35405921000000007 0.1770297 0.09255427 1.0000\n Br Br14 1.0 0.48419797000000003 0.9683941400000001 0.74996153 1.0000\n Br Br15 1.0 0.8229759000000004 0.6459526700000001 0.09258343999999999 1.0000\n Br Br16 1.0 0.17704047000000014 0.8229177 0.59258004 1.0000\n Br Br17 1.0 0.64592068 0.82293792 0.59255772 1.0000\n Br Br18 1.0 0.8229844300000003 0.17705531 0.0925606 1.0000\n Tb Tb1 1.0 0.44005487685000005 0.29513893665 0.4939620267 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49344417-1c45-446f-8fc4-242ca1f4ec79", "mp_id": "mp-1212741", "action_prompt": "Insert a Cu atom in the line between atoms at indices 17 and 10, and the inserted atom must be 0.82 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Al6B8O24\n_chemical_formula_sum \"Eu2 Al6 B8 O24\"\n_cell_length_a 5.96691806\n_cell_length_b 5.96691806\n_cell_length_c 11.285481099999998\n_cell_angle_alpha 81.50343243\n_cell_angle_beta 81.50343243\n_cell_angle_gamma 104.10647599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9635920000000002 0.03640800000000002 0.75 1.0000\n Eu Eu2 1.0 0.03640800000000003 0.9635920000000001 0.24999999999999994 1.0000\n Al Al1 1.0 0.6949290000000001 0.194443 0.028340999999999995 1.0000\n Al Al2 1.0 0.3050710000000002 0.8055570000000002 0.9716589999999998 1.0000\n Al Al3 1.0 0.8055570000000003 0.30507100000000004 0.47165899999999994 1.0000\n Al Al4 1.0 0.19444300000000012 0.6949290000000001 0.528341 1.0000\n Al Al5 1.0 0.41167500000000024 0.5883250000000001 0.75 1.0000\n Al Al6 1.0 0.588325 0.411675 0.24999999999999994 1.0000\n B B1 1.0 0.49298700000000006 0.12123800000000001 0.722155 1.0000\n B B2 1.0 0.5070130000000002 0.878762 0.277845 1.0000\n B B3 1.0 0.8787620000000003 0.5070130000000003 0.777845 1.0000\n B B4 1.0 0.12123800000000004 0.4929870000000001 0.22215499999999996 1.0000\n B B5 1.0 0.7198350000000004 0.7774110000000001 0.5053549999999999 1.0000\n B B6 1.0 0.280165 0.22258900000000004 0.494645 1.0000\n B B7 1.0 0.2225890000000001 0.280165 0.9946449999999999 1.0000\n B B8 1.0 0.7774110000000002 0.719835 0.005355 1.0000\n O O1 1.0 0.19464800000000002 0.996712 0.561233 1.0000\n O O2 1.0 0.805352 0.0032879999999999997 0.438767 1.0000\n O O3 1.0 0.003288000000000114 0.805352 0.9387669999999998 1.0000\n O O4 1.0 0.9967120000000003 0.19464799999999996 0.061233 1.0000\n O O5 1.0 0.4230130000000001 0.8960989999999999 0.7950609999999998 1.0000\n O O6 1.0 0.576987 0.10390100000000002 0.204939 1.0000\n O O7 1.0 0.10390100000000001 0.5769869999999999 0.704939 1.0000\n O O8 1.0 0.8960990000000001 0.4230130000000001 0.295061 1.0000\n O O9 1.0 0.6965570000000002 0.18111900000000003 0.636822 1.0000\n O O10 1.0 0.303443 0.8188809999999999 0.36317799999999995 1.0000\n O O11 1.0 0.8188809999999999 0.303443 0.863178 1.0000\n O O12 1.0 0.18111900000000006 0.6965569999999999 0.136822 1.0000\n O O13 1.0 0.6305810000000004 0.869278 0.997229 1.0000\n O O14 1.0 0.369419 0.130722 0.0027709999999999996 1.0000\n O O15 1.0 0.130722 0.369419 0.502771 1.0000\n O O16 1.0 0.8692780000000003 0.6305809999999998 0.4972289999999999 1.0000\n O O17 1.0 0.35604500000000017 0.2709640000000001 0.7414659999999997 1.0000\n O O18 1.0 0.643955 0.729036 0.25853399999999993 1.0000\n O O19 1.0 0.729036 0.6439550000000002 0.7585339999999999 1.0000\n O O20 1.0 0.270964 0.356045 0.241466 1.0000\n O O21 1.0 0.49305399999999994 0.6974499999999999 0.574001 1.0000\n O O22 1.0 0.506946 0.30255 0.4259989999999999 1.0000\n O O23 1.0 0.30255000000000004 0.506946 0.925999 1.0000\n O O24 1.0 0.69745 0.493054 0.074001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Al6B8O24Cu\n_chemical_formula_sum \"Eu2 Al6 B8 O24 Cu1\"\n_cell_length_a 5.96691806\n_cell_length_b 5.96691806\n_cell_length_c 11.285481099999998\n_cell_angle_alpha 81.50343243\n_cell_angle_beta 81.50343243\n_cell_angle_gamma 104.10647599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9635920000000002 0.03640800000000002 0.75 1.0000\n Eu Eu2 1.0 0.03640800000000003 0.9635920000000001 0.24999999999999994 1.0000\n Al Al1 1.0 0.6949290000000001 0.194443 0.028340999999999995 1.0000\n Al Al2 1.0 0.3050710000000002 0.8055570000000002 0.9716589999999998 1.0000\n Al Al3 1.0 0.8055570000000003 0.30507100000000004 0.47165899999999994 1.0000\n Al Al4 1.0 0.19444300000000012 0.6949290000000001 0.528341 1.0000\n Al Al5 1.0 0.41167500000000024 0.5883250000000001 0.75 1.0000\n Al Al6 1.0 0.588325 0.411675 0.24999999999999994 1.0000\n B B1 1.0 0.49298700000000006 0.12123800000000001 0.722155 1.0000\n B B2 1.0 0.5070130000000002 0.878762 0.277845 1.0000\n B B3 1.0 0.8787620000000003 0.5070130000000003 0.777845 1.0000\n B B4 1.0 0.12123800000000004 0.4929870000000001 0.22215499999999996 1.0000\n B B5 1.0 0.7198350000000004 0.7774110000000001 0.5053549999999999 1.0000\n B B6 1.0 0.280165 0.22258900000000004 0.494645 1.0000\n B B7 1.0 0.2225890000000001 0.280165 0.9946449999999999 1.0000\n B B8 1.0 0.7774110000000002 0.719835 0.005355 1.0000\n O O1 1.0 0.19464800000000002 0.996712 0.561233 1.0000\n O O2 1.0 0.805352 0.0032879999999999997 0.438767 1.0000\n O O3 1.0 0.003288000000000114 0.805352 0.9387669999999998 1.0000\n O O4 1.0 0.9967120000000003 0.19464799999999996 0.061233 1.0000\n O O5 1.0 0.4230130000000001 0.8960989999999999 0.7950609999999998 1.0000\n O O6 1.0 0.576987 0.10390100000000002 0.204939 1.0000\n O O7 1.0 0.10390100000000001 0.5769869999999999 0.704939 1.0000\n O O8 1.0 0.8960990000000001 0.4230130000000001 0.295061 1.0000\n O O9 1.0 0.6965570000000002 0.18111900000000003 0.636822 1.0000\n O O10 1.0 0.303443 0.8188809999999999 0.36317799999999995 1.0000\n O O11 1.0 0.8188809999999999 0.303443 0.863178 1.0000\n O O12 1.0 0.18111900000000006 0.6965569999999999 0.136822 1.0000\n O O13 1.0 0.6305810000000004 0.869278 0.997229 1.0000\n O O14 1.0 0.369419 0.130722 0.0027709999999999996 1.0000\n O O15 1.0 0.130722 0.369419 0.502771 1.0000\n O O16 1.0 0.8692780000000003 0.6305809999999998 0.4972289999999999 1.0000\n O O17 1.0 0.35604500000000017 0.2709640000000001 0.7414659999999997 1.0000\n O O18 1.0 0.643955 0.729036 0.25853399999999993 1.0000\n O O19 1.0 0.729036 0.6439550000000002 0.7585339999999999 1.0000\n O O20 1.0 0.270964 0.356045 0.241466 1.0000\n O O21 1.0 0.49305399999999994 0.6974499999999999 0.574001 1.0000\n O O22 1.0 0.506946 0.30255 0.4259989999999999 1.0000\n O O23 1.0 0.30255000000000004 0.506946 0.925999 1.0000\n O O24 1.0 0.69745 0.493054 0.074001 1.0000\n Cu Cu1 1.0 0.81687737 0.08237282500000005 0.492002246 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec445a6f-8c83-4fb2-92a5-6abca8295c77", "mp_id": "mp-1247150", "action_prompt": "Insert a S atom in the line between atoms at indices 23 and 44, and the inserted atom must be 5.13 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn24N28\n_chemical_formula_sum \"Li4 Mn24 N28\"\n_cell_length_a 13.00233388\n_cell_length_b 5.65481\n_cell_length_c 7.95383811\n_cell_angle_alpha 90.0\n_cell_angle_beta 82.02367282\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250809 0.434566 0.588282 1.0000\n Li Li2 1.0 0.7491909999999997 0.5654340000000001 0.411718 1.0000\n Li Li3 1.0 0.24919100000000002 0.434566 0.911718 1.0000\n Li Li4 1.0 0.7508089999999998 0.5654340000000001 0.088282 1.0000\n Mn Mn1 1.0 0.4652999999999999 0.274134 0.56593 1.0000\n Mn Mn2 1.0 0.5347 0.725866 0.43407 1.0000\n Mn Mn3 1.0 0.0347 0.274134 0.93407 1.0000\n Mn Mn4 1.0 0.9653 0.725866 0.06593 1.0000\n Mn Mn5 1.0 0.561605 0.7925320000000001 0.749799 1.0000\n Mn Mn6 1.0 0.4383949999999998 0.207468 0.250201 1.0000\n Mn Mn7 1.0 0.938395 0.7925320000000001 0.750201 1.0000\n Mn Mn8 1.0 0.06160500000000001 0.207468 0.249799 1.0000\n Mn Mn9 1.0 0.6726399999999999 0.09423500000000001 0.964107 1.0000\n Mn Mn10 1.0 0.3273599999999998 0.9057650000000003 0.03589300000000002 1.0000\n Mn Mn11 1.0 0.8273599999999997 0.09423500000000001 0.535893 1.0000\n Mn Mn12 1.0 0.1726399999999999 0.9057650000000003 0.464107 1.0000\n Mn Mn13 1.0 0.24999999999999992 0.422802 0.25 1.0000\n Mn Mn14 1.0 0.7499999999999998 0.577198 0.75 1.0000\n Mn Mn15 1.0 0.24999999999999983 0.027816000000000004 0.75 1.0000\n Mn Mn16 1.0 0.7499999999999998 0.9721840000000002 0.25 1.0000\n Mn Mn17 1.0 0.4500049999999999 0.23801900000000006 0.9377040000000003 1.0000\n Mn Mn18 1.0 0.549995 0.761981 0.062296 1.0000\n Mn Mn19 1.0 0.04999499999999998 0.23801900000000006 0.562296 1.0000\n Mn Mn20 1.0 0.9500049999999998 0.761981 0.437704 1.0000\n Mn Mn21 1.0 0.644839 0.25282 0.617767 1.0000\n Mn Mn22 1.0 0.3551609999999999 0.74718 0.382233 1.0000\n Mn Mn23 1.0 0.8551609999999995 0.25282 0.8822330000000004 1.0000\n Mn Mn24 1.0 0.14483899999999994 0.74718 0.117767 1.0000\n N N1 1.0 0.557071 0.007986000000000002 0.590674 1.0000\n N N2 1.0 0.44292899999999996 0.9920140000000001 0.409326 1.0000\n N N3 1.0 0.9429289999999998 0.007986000000000002 0.9093260000000003 1.0000\n N N4 1.0 0.057070999999999976 0.9920140000000001 0.090674 1.0000\n N N5 1.0 0.04820899999999998 0.8780210000000002 0.593049 1.0000\n N N6 1.0 0.9517909999999997 0.12197900000000002 0.406951 1.0000\n N N7 1.0 0.45179099999999983 0.8780210000000002 0.9069510000000002 1.0000\n N N8 1.0 0.5482089999999998 0.12197900000000002 0.093049 1.0000\n N N9 1.0 0.7499999999999998 0.236148 0.75 1.0000\n N N10 1.0 0.24999999999999992 0.763852 0.25 1.0000\n N N11 1.0 0.07412 0.474056 0.11009200000000001 1.0000\n N N12 1.0 0.9258799999999997 0.525944 0.889908 1.0000\n N N13 1.0 0.4258799999999998 0.474056 0.389908 1.0000\n N N14 1.0 0.5741199999999999 0.525944 0.6100920000000003 1.0000\n N N15 1.0 0.361149 0.23863000000000006 0.73985 1.0000\n N N16 1.0 0.6388509999999997 0.76137 0.26015 1.0000\n N N17 1.0 0.13885099999999992 0.23863000000000006 0.76015 1.0000\n N N18 1.0 0.8611489999999998 0.76137 0.2398500000000001 1.0000\n N N19 1.0 0.22168599999999997 0.827722 0.921316 1.0000\n N N20 1.0 0.778314 0.172278 0.078684 1.0000\n N N21 1.0 0.278314 0.827722 0.578684 1.0000\n N N22 1.0 0.7216859999999997 0.172278 0.421316 1.0000\n N N23 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n N N24 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n N N25 1.0 0.1700599999999999 0.221778 0.39525600000000016 1.0000\n N N26 1.0 0.8299399999999998 0.778222 0.604744 1.0000\n N N27 1.0 0.32993999999999996 0.221778 0.10474400000000005 1.0000\n N N28 1.0 0.6700599999999998 0.778222 0.895256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn24N28S\n_chemical_formula_sum \"Li4 Mn24 N28 S1\"\n_cell_length_a 13.00233388\n_cell_length_b 5.65481\n_cell_length_c 7.95383811\n_cell_angle_alpha 90.0\n_cell_angle_beta 82.02367282\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250809 0.434566 0.588282 1.0000\n Li Li2 1.0 0.7491909999999997 0.5654340000000001 0.411718 1.0000\n Li Li3 1.0 0.24919100000000002 0.434566 0.911718 1.0000\n Li Li4 1.0 0.7508089999999998 0.5654340000000001 0.088282 1.0000\n Mn Mn1 1.0 0.4652999999999999 0.274134 0.56593 1.0000\n Mn Mn2 1.0 0.5347 0.725866 0.43407 1.0000\n Mn Mn3 1.0 0.0347 0.274134 0.93407 1.0000\n Mn Mn4 1.0 0.9653 0.725866 0.06593 1.0000\n Mn Mn5 1.0 0.561605 0.7925320000000001 0.749799 1.0000\n Mn Mn6 1.0 0.4383949999999998 0.207468 0.250201 1.0000\n Mn Mn7 1.0 0.938395 0.7925320000000001 0.750201 1.0000\n Mn Mn8 1.0 0.06160500000000001 0.207468 0.249799 1.0000\n Mn Mn9 1.0 0.6726399999999999 0.09423500000000001 0.964107 1.0000\n Mn Mn10 1.0 0.3273599999999998 0.9057650000000003 0.03589300000000002 1.0000\n Mn Mn11 1.0 0.8273599999999997 0.09423500000000001 0.535893 1.0000\n Mn Mn12 1.0 0.1726399999999999 0.9057650000000003 0.464107 1.0000\n Mn Mn13 1.0 0.24999999999999992 0.422802 0.25 1.0000\n Mn Mn14 1.0 0.7499999999999998 0.577198 0.75 1.0000\n Mn Mn15 1.0 0.24999999999999983 0.027816000000000004 0.75 1.0000\n Mn Mn16 1.0 0.7499999999999998 0.9721840000000002 0.25 1.0000\n Mn Mn17 1.0 0.4500049999999999 0.23801900000000006 0.9377040000000003 1.0000\n Mn Mn18 1.0 0.549995 0.761981 0.062296 1.0000\n Mn Mn19 1.0 0.04999499999999998 0.23801900000000006 0.562296 1.0000\n Mn Mn20 1.0 0.9500049999999998 0.761981 0.437704 1.0000\n Mn Mn21 1.0 0.644839 0.25282 0.617767 1.0000\n Mn Mn22 1.0 0.3551609999999999 0.74718 0.382233 1.0000\n Mn Mn23 1.0 0.8551609999999995 0.25282 0.8822330000000004 1.0000\n Mn Mn24 1.0 0.14483899999999994 0.74718 0.117767 1.0000\n N N1 1.0 0.557071 0.007986000000000002 0.590674 1.0000\n N N2 1.0 0.44292899999999996 0.9920140000000001 0.409326 1.0000\n N N3 1.0 0.9429289999999998 0.007986000000000002 0.9093260000000003 1.0000\n N N4 1.0 0.057070999999999976 0.9920140000000001 0.090674 1.0000\n N N5 1.0 0.04820899999999998 0.8780210000000002 0.593049 1.0000\n N N6 1.0 0.9517909999999997 0.12197900000000002 0.406951 1.0000\n N N7 1.0 0.45179099999999983 0.8780210000000002 0.9069510000000002 1.0000\n N N8 1.0 0.5482089999999998 0.12197900000000002 0.093049 1.0000\n N N9 1.0 0.7499999999999998 0.236148 0.75 1.0000\n N N10 1.0 0.24999999999999992 0.763852 0.25 1.0000\n N N11 1.0 0.07412 0.474056 0.11009200000000001 1.0000\n N N12 1.0 0.9258799999999997 0.525944 0.889908 1.0000\n N N13 1.0 0.4258799999999998 0.474056 0.389908 1.0000\n N N14 1.0 0.5741199999999999 0.525944 0.6100920000000003 1.0000\n N N15 1.0 0.361149 0.23863000000000006 0.73985 1.0000\n N N16 1.0 0.6388509999999997 0.76137 0.26015 1.0000\n N N17 1.0 0.13885099999999992 0.23863000000000006 0.76015 1.0000\n N N18 1.0 0.8611489999999998 0.76137 0.2398500000000001 1.0000\n N N19 1.0 0.22168599999999997 0.827722 0.921316 1.0000\n N N20 1.0 0.778314 0.172278 0.078684 1.0000\n N N21 1.0 0.278314 0.827722 0.578684 1.0000\n N N22 1.0 0.7216859999999997 0.172278 0.421316 1.0000\n N N23 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n N N24 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n N N25 1.0 0.1700599999999999 0.221778 0.39525600000000016 1.0000\n N N26 1.0 0.8299399999999998 0.778222 0.604744 1.0000\n N N27 1.0 0.32993999999999996 0.221778 0.10474400000000005 1.0000\n N N28 1.0 0.6700599999999998 0.778222 0.895256 1.0000\n S S1 1.0 0.5687626199999998 0.51600603 0.5892536199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f512f6af-0763-4b7c-8660-6022a26d05c8", "mp_id": "mp-861587", "action_prompt": "Insert a Na atom in the line between atoms at indices 4 and 7, and the inserted atom must be 3.37 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2In8Pd\n_chemical_formula_sum \"Pr2 In8 Pd1\"\n_cell_length_a 4.71906071\n_cell_length_b 4.71904568\n_cell_length_c 12.291611279999998\n_cell_angle_alpha 89.99592426\n_cell_angle_beta 90.00111952000002\n_cell_angle_gamma 90.01682849\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.9999364000000001 6.300000000000007e-06 0.30889421 1.0000\n Pr Pr2 1.0 0.99994017 1.6499999999999963e-06 0.69107403 1.0000\n In In1 1.0 0.50008296 3.309e-05 0.12203222 1.0000\n In In2 1.0 5.490000000000004e-05 0.50002599 0.12204264 1.0000\n In In3 1.0 0.49982825 0.49995197 0.30516073999999993 1.0000\n In In4 1.0 0.50006445 0.9999989799999999 0.49988012 1.0000\n In In5 1.0 0.9999593400000001 0.49998864 0.50002214 1.0000\n In In6 1.0 0.4998290100000001 0.49993543 0.69484121 1.0000\n In In7 1.0 0.50008091 6.325999999999999e-05 0.87798618 1.0000\n In In8 1.0 1.51999999999996e-06 0.5000374299999999 0.87799377 1.0000\n Pd Pd1 1.0 0.00020809 0.99994626 7.175e-05 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2In8PdNa\n_chemical_formula_sum \"Pr2 In8 Pd1 Na1\"\n_cell_length_a 4.71906071\n_cell_length_b 4.71904568\n_cell_length_c 12.291611279999998\n_cell_angle_alpha 89.99592426\n_cell_angle_beta 90.00111952000002\n_cell_angle_gamma 90.01682849\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.9999364000000001 6.300000000000007e-06 0.30889421 1.0000\n Pr Pr2 1.0 0.99994017 1.6499999999999963e-06 0.69107403 1.0000\n In In1 1.0 0.50008296 3.309e-05 0.12203222 1.0000\n In In2 1.0 5.490000000000004e-05 0.50002599 0.12204264 1.0000\n In In3 1.0 0.49982825 0.49995197 0.30516073999999993 1.0000\n In In4 1.0 0.50006445 0.9999989799999999 0.49988012 1.0000\n In In5 1.0 0.9999593400000001 0.49998864 0.50002214 1.0000\n In In6 1.0 0.4998290100000001 0.49993543 0.69484121 1.0000\n In In7 1.0 0.50008091 6.325999999999999e-05 0.87798618 1.0000\n In In8 1.0 1.51999999999996e-06 0.5000374299999999 0.87799377 1.0000\n Pd Pd1 1.0 0.00020809 0.99994626 7.175e-05 1.0000\n Na Na1 1.0 0.49982878428000016 0.49994034238 0.5791061104099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e374fbf-04a7-43b4-9c09-2228831cc2c5", "mp_id": "mp-1224899", "action_prompt": "Insert a Pr atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.00 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural FeRePb2O6\n_chemical_formula_sum \"Fe1 Re1 Pb2 O6\"\n_cell_length_a 5.68562389\n_cell_length_b 5.6856238900000005\n_cell_length_c 5.68562389\n_cell_angle_alpha 119.92988942\n_cell_angle_beta 119.92988942\n_cell_angle_gamma 90.12147804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507158 0.507158 0.0 1.0000\n Re Re1 1.0 0.00447 0.00447 0.0 1.0000\n Pb Pb1 1.0 0.7692889999999999 0.269289 0.4999999999999999 1.0000\n Pb Pb2 1.0 0.269289 0.769289 0.4999999999999999 1.0000\n O O1 1.0 0.243652 0.754339 0.0 1.0000\n O O2 1.0 0.754339 0.243652 0.0 1.0000\n O O3 1.0 0.243652 0.243652 0.489313 1.0000\n O O4 1.0 0.754339 0.754339 0.510687 1.0000\n O O5 1.0 0.75856 0.75856 0.0 1.0000\n O O6 1.0 0.247252 0.24725199999999997 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural FeRePb2O6Pr\n_chemical_formula_sum \"Fe1 Re1 Pb2 O6 Pr1\"\n_cell_length_a 5.68562389\n_cell_length_b 5.6856238900000005\n_cell_length_c 5.68562389\n_cell_angle_alpha 119.92988942\n_cell_angle_beta 119.92988942\n_cell_angle_gamma 90.12147804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507158 0.507158 0.0 1.0000\n Re Re1 1.0 0.00447 0.00447 0.0 1.0000\n Pb Pb1 1.0 0.7692889999999999 0.269289 0.4999999999999999 1.0000\n Pb Pb2 1.0 0.269289 0.769289 0.4999999999999999 1.0000\n O O1 1.0 0.243652 0.754339 0.0 1.0000\n O O2 1.0 0.754339 0.243652 0.0 1.0000\n O O3 1.0 0.243652 0.243652 0.489313 1.0000\n O O4 1.0 0.754339 0.754339 0.510687 1.0000\n O O5 1.0 0.75856 0.75856 0.0 1.0000\n O O6 1.0 0.247252 0.24725199999999997 0.0 1.0000\n Pr Pr1 1.0 0.5202889999999999 0.518289 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87b542ca-693e-485f-83d3-2f4b45f9bb9e", "mp_id": "mp-1214585", "action_prompt": "Insert a In atom in the line between atoms at indices 6 and 4, and the inserted atom must be 3.25 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PrCu3O6\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PrCu3O6In\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6 In1\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n In In1 1.0 0.0 0.072 0.600521832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fac4707e-d3dd-4e50-9e73-3808d5329377", "mp_id": "mp-557123", "action_prompt": "Insert a Mo atom in the line between atoms at indices 43 and 28, and the inserted atom must be 7.85 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32\n_chemical_formula_sum \"Na8 Cu4 Si12 O32\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32Mo\n_chemical_formula_sum \"Na8 Cu4 Si12 O32 Mo1\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n Mo Mo1 1.0 0.759294479 0.9378949209999999 0.8128834399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5531c85-89f4-4b8a-8527-b8ade028d7ee", "mp_id": "mp-29185", "action_prompt": "Insert a O atom in the line between atoms at indices 13 and 11, and the inserted atom must be 2.72 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4O6F4\n_chemical_formula_sum \"Te4 O6 F4\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4O6F4O\n_chemical_formula_sum \"Te4 O7 F4\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n O O7 1.0 0.38904146736 0.07200482847999999 0.31641940688000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01c2445a-5d9d-4d8d-aa09-03c27d090e10", "mp_id": "mp-532424", "action_prompt": "Insert a Mn atom in the line between atoms at indices 11 and 8, and the inserted atom must be 1.52 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Al22O34\n_chemical_formula_sum \"K2 Al22 O34\"\n_cell_length_a 5.64933404\n_cell_length_b 5.64933404\n_cell_length_c 23.20832425\n_cell_angle_alpha 83.2237268\n_cell_angle_beta 83.2237268\n_cell_angle_gamma 60.13413613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.914328 0.914328 0.255606 1.0000\n K K2 1.0 0.3356009999999998 0.33560099999999987 0.7520470000000001 1.0000\n Al Al1 1.0 0.999326 0.999326 4.2e-05 1.0000\n Al Al2 1.0 0.801677 0.296019 0.60656 1.0000\n Al Al3 1.0 0.5004920000000002 0.500492 0.500245 1.0000\n Al Al4 1.0 0.7962469999999999 0.30152899999999994 0.105728 1.0000\n Al Al5 1.0 0.7962080000000001 0.7962079999999998 0.10580500000000001 1.0000\n Al Al6 1.0 0.30152899999999994 0.796247 0.105728 1.0000\n Al Al7 1.0 0.6748480000000001 0.674848 0.9750840000000001 1.0000\n Al Al8 1.0 0.7228369999999994 0.7228370000000001 0.824949 1.0000\n Al Al9 1.0 0.7740889999999999 0.774089 0.674973 1.0000\n Al Al10 1.0 0.29601900000000003 0.801677 0.60656 1.0000\n Al Al11 1.0 0.2969709999999999 0.296971 0.604866 1.0000\n Al Al12 1.0 0.825087 0.8250869999999999 0.525273 1.0000\n Al Al13 1.0 0.17500900000000005 0.175009 0.47534 1.0000\n Al Al14 1.0 0.7026109999999999 0.7026109999999999 0.3944730000000001 1.0000\n Al Al15 1.0 0.7025559999999997 0.200656 0.394573 1.0000\n Al Al16 1.0 0.22492 0.22492 0.324806 1.0000\n Al Al17 1.0 0.275205 0.275205 0.175002 1.0000\n Al Al18 1.0 0.324853 0.324853 0.025119 1.0000\n Al Al19 1.0 0.6998489999999999 0.20223999999999995 0.8936040000000001 1.0000\n Al Al20 1.0 0.20160600000000015 0.20160599999999995 0.895644 1.0000\n Al Al21 1.0 0.20223999999999998 0.6998489999999999 0.8936040000000001 1.0000\n Al Al22 1.0 0.20065599999999992 0.702556 0.394573 1.0000\n O O1 1.0 0.8306529999999998 0.3596520000000001 0.450767 1.0000\n O O2 1.0 0.5463450000000001 0.5463449999999997 0.35985100000000003 1.0000\n O O3 1.0 0.949753 0.45373700000000006 0.143926 1.0000\n O O4 1.0 0.6482559999999999 0.648256 0.054789 1.0000\n O O5 1.0 0.8591629999999992 0.8591629999999998 0.9503340000000001 1.0000\n O O6 1.0 0.85943 0.33002499999999996 0.9507570000000002 1.0000\n O O7 1.0 0.3300249999999999 0.8594299999999998 0.9507570000000002 1.0000\n O O8 1.0 0.543473 0.05054500000000002 0.855661 1.0000\n O O9 1.0 0.544493 0.544493 0.8553670000000001 1.0000\n O O10 1.0 0.04681099999999991 0.04681099999999999 0.8595090000000001 1.0000\n O O11 1.0 0.7531459999999999 0.7531459999999999 0.749998 1.0000\n O O12 1.0 0.9524380000000001 0.952438 0.643639 1.0000\n O O13 1.0 0.956342 0.448217 0.644331 1.0000\n O O14 1.0 0.44821699999999953 0.956342 0.644331 1.0000\n O O15 1.0 0.6396679999999999 0.170673 0.549215 1.0000\n O O16 1.0 0.640604 0.6406040000000001 0.549668 1.0000\n O O17 1.0 0.14824 0.14824 0.554957 1.0000\n O O18 1.0 0.8517809999999999 0.851781 0.44521800000000006 1.0000\n O O19 1.0 0.3596520000000001 0.8306529999999999 0.450767 1.0000\n O O20 1.0 0.3593909999999998 0.35939099999999996 0.45065200000000005 1.0000\n O O21 1.0 0.5526570000000001 0.045425 0.355519 1.0000\n O O22 1.0 0.04542500000000001 0.552657 0.355519 1.0000\n O O23 1.0 0.04579500000000002 0.045794999999999975 0.355629 1.0000\n O O24 1.0 0.249965 0.249965 0.249974 1.0000\n O O25 1.0 0.9535830000000001 0.9535829999999998 0.140455 1.0000\n O O26 1.0 0.4533689999999998 0.453369 0.143825 1.0000\n O O27 1.0 0.453737 0.949753 0.143926 1.0000\n O O28 1.0 0.67017 0.139931 0.049259000000000004 1.0000\n O O29 1.0 0.13993100000000003 0.67017 0.049259000000000004 1.0000\n O O30 1.0 0.140174 0.140174 0.049332 1.0000\n O O31 1.0 0.35139400000000004 0.351394 0.945121 1.0000\n O O32 1.0 0.05054500000000003 0.543473 0.855661 1.0000\n O O33 1.0 0.4534190000000001 0.453419 0.640662 1.0000\n O O34 1.0 0.17067299999999994 0.639668 0.549215 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Al22O34Mn\n_chemical_formula_sum \"K2 Al22 O34 Mn1\"\n_cell_length_a 5.64933404\n_cell_length_b 5.64933404\n_cell_length_c 23.20832425\n_cell_angle_alpha 83.2237268\n_cell_angle_beta 83.2237268\n_cell_angle_gamma 60.13413613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.914328 0.914328 0.255606 1.0000\n K K2 1.0 0.3356009999999998 0.33560099999999987 0.7520470000000001 1.0000\n Al Al1 1.0 0.999326 0.999326 4.2e-05 1.0000\n Al Al2 1.0 0.801677 0.296019 0.60656 1.0000\n Al Al3 1.0 0.5004920000000002 0.500492 0.500245 1.0000\n Al Al4 1.0 0.7962469999999999 0.30152899999999994 0.105728 1.0000\n Al Al5 1.0 0.7962080000000001 0.7962079999999998 0.10580500000000001 1.0000\n Al Al6 1.0 0.30152899999999994 0.796247 0.105728 1.0000\n Al Al7 1.0 0.6748480000000001 0.674848 0.9750840000000001 1.0000\n Al Al8 1.0 0.7228369999999994 0.7228370000000001 0.824949 1.0000\n Al Al9 1.0 0.7740889999999999 0.774089 0.674973 1.0000\n Al Al10 1.0 0.29601900000000003 0.801677 0.60656 1.0000\n Al Al11 1.0 0.2969709999999999 0.296971 0.604866 1.0000\n Al Al12 1.0 0.825087 0.8250869999999999 0.525273 1.0000\n Al Al13 1.0 0.17500900000000005 0.175009 0.47534 1.0000\n Al Al14 1.0 0.7026109999999999 0.7026109999999999 0.3944730000000001 1.0000\n Al Al15 1.0 0.7025559999999997 0.200656 0.394573 1.0000\n Al Al16 1.0 0.22492 0.22492 0.324806 1.0000\n Al Al17 1.0 0.275205 0.275205 0.175002 1.0000\n Al Al18 1.0 0.324853 0.324853 0.025119 1.0000\n Al Al19 1.0 0.6998489999999999 0.20223999999999995 0.8936040000000001 1.0000\n Al Al20 1.0 0.20160600000000015 0.20160599999999995 0.895644 1.0000\n Al Al21 1.0 0.20223999999999998 0.6998489999999999 0.8936040000000001 1.0000\n Al Al22 1.0 0.20065599999999992 0.702556 0.394573 1.0000\n O O1 1.0 0.8306529999999998 0.3596520000000001 0.450767 1.0000\n O O2 1.0 0.5463450000000001 0.5463449999999997 0.35985100000000003 1.0000\n O O3 1.0 0.949753 0.45373700000000006 0.143926 1.0000\n O O4 1.0 0.6482559999999999 0.648256 0.054789 1.0000\n O O5 1.0 0.8591629999999992 0.8591629999999998 0.9503340000000001 1.0000\n O O6 1.0 0.85943 0.33002499999999996 0.9507570000000002 1.0000\n O O7 1.0 0.3300249999999999 0.8594299999999998 0.9507570000000002 1.0000\n O O8 1.0 0.543473 0.05054500000000002 0.855661 1.0000\n O O9 1.0 0.544493 0.544493 0.8553670000000001 1.0000\n O O10 1.0 0.04681099999999991 0.04681099999999999 0.8595090000000001 1.0000\n O O11 1.0 0.7531459999999999 0.7531459999999999 0.749998 1.0000\n O O12 1.0 0.9524380000000001 0.952438 0.643639 1.0000\n O O13 1.0 0.956342 0.448217 0.644331 1.0000\n O O14 1.0 0.44821699999999953 0.956342 0.644331 1.0000\n O O15 1.0 0.6396679999999999 0.170673 0.549215 1.0000\n O O16 1.0 0.640604 0.6406040000000001 0.549668 1.0000\n O O17 1.0 0.14824 0.14824 0.554957 1.0000\n O O18 1.0 0.8517809999999999 0.851781 0.44521800000000006 1.0000\n O O19 1.0 0.3596520000000001 0.8306529999999999 0.450767 1.0000\n O O20 1.0 0.3593909999999998 0.35939099999999996 0.45065200000000005 1.0000\n O O21 1.0 0.5526570000000001 0.045425 0.355519 1.0000\n O O22 1.0 0.04542500000000001 0.552657 0.355519 1.0000\n O O23 1.0 0.04579500000000002 0.045794999999999975 0.355629 1.0000\n O O24 1.0 0.249965 0.249965 0.249974 1.0000\n O O25 1.0 0.9535830000000001 0.9535829999999998 0.140455 1.0000\n O O26 1.0 0.4533689999999998 0.453369 0.143825 1.0000\n O O27 1.0 0.453737 0.949753 0.143926 1.0000\n O O28 1.0 0.67017 0.139931 0.049259000000000004 1.0000\n O O29 1.0 0.13993100000000003 0.67017 0.049259000000000004 1.0000\n O O30 1.0 0.140174 0.140174 0.049332 1.0000\n O O31 1.0 0.35139400000000004 0.351394 0.945121 1.0000\n O O32 1.0 0.05054500000000003 0.543473 0.855661 1.0000\n O O33 1.0 0.4534190000000001 0.453419 0.640662 1.0000\n O O34 1.0 0.17067299999999994 0.639668 0.549215 1.0000\n Mn Mn1 1.0 0.36041993 0.7801160699999999 0.66920908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40fee995-1028-4138-9561-5476df0d96c4", "mp_id": "mp-976118", "action_prompt": "Insert a Cf atom in the line between atoms at indices 8 and 15, and the inserted atom must be 7.11 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg2H12I6N2O2\n_chemical_formula_sum \"Hg2 H12 I6 N2 O2\"\n_cell_length_a 7.38594597\n_cell_length_b 7.38594597\n_cell_length_c 9.046789620000002\n_cell_angle_alpha 88.57508227\n_cell_angle_beta 88.57508227\n_cell_angle_gamma 81.43844644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.550376 0.6136000000000001 0.104498 1.0000\n Hg Hg2 1.0 0.6136 0.550376 0.604498 1.0000\n H H1 1.0 0.7728459999999998 0.037651 0.170881 1.0000\n H H2 1.0 0.83544 0.21974800000000005 0.24985600000000002 1.0000\n H H3 1.0 0.66022 0.12466700000000004 0.324527 1.0000\n H H4 1.0 0.880326 0.01137300000000001 0.338824 1.0000\n H H5 1.0 0.159922 0.859742 0.385625 1.0000\n H H6 1.0 0.09524799999999996 0.021041000000000004 0.491725 1.0000\n H H7 1.0 0.03765099999999993 0.7728460000000004 0.6708809999999997 1.0000\n H H8 1.0 0.2197479999999999 0.8354400000000003 0.7498559999999997 1.0000\n H H9 1.0 0.12466699999999999 0.6602200000000003 0.824527 1.0000\n H H10 1.0 0.011372999999999934 0.8803260000000004 0.8388239999999999 1.0000\n H H11 1.0 0.859742 0.159922 0.8856249999999999 1.0000\n H H12 1.0 0.021041 0.095249 0.991725 1.0000\n I I1 1.0 0.347691 0.966089 0.12774699999999997 1.0000\n I I2 1.0 0.9310859999999999 0.539421 0.136291 1.0000\n I I3 1.0 0.3937069999999998 0.43509100000000017 0.37360799999999994 1.0000\n I I4 1.0 0.966089 0.347691 0.627747 1.0000\n I I5 1.0 0.5394209999999999 0.9310860000000003 0.636291 1.0000\n I I6 1.0 0.4350909999999999 0.393707 0.873608 1.0000\n N N1 1.0 0.7866699999999996 0.09628600000000004 0.271437 1.0000\n N N2 1.0 0.09628599999999995 0.7866700000000003 0.771437 1.0000\n O O1 1.0 0.059068999999999955 0.9078820000000003 0.45328 1.0000\n O O2 1.0 0.907882 0.05906900000000004 0.9532799999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg2H12I6N2O2Cf\n_chemical_formula_sum \"Hg2 H12 I6 N2 O2 Cf1\"\n_cell_length_a 7.38594597\n_cell_length_b 7.38594597\n_cell_length_c 9.046789620000002\n_cell_angle_alpha 88.57508227\n_cell_angle_beta 88.57508227\n_cell_angle_gamma 81.43844644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.550376 0.6136000000000001 0.104498 1.0000\n Hg Hg2 1.0 0.6136 0.550376 0.604498 1.0000\n H H1 1.0 0.7728459999999998 0.037651 0.170881 1.0000\n H H2 1.0 0.83544 0.21974800000000005 0.24985600000000002 1.0000\n H H3 1.0 0.66022 0.12466700000000004 0.324527 1.0000\n H H4 1.0 0.880326 0.01137300000000001 0.338824 1.0000\n H H5 1.0 0.159922 0.859742 0.385625 1.0000\n H H6 1.0 0.09524799999999996 0.021041000000000004 0.491725 1.0000\n H H7 1.0 0.03765099999999993 0.7728460000000004 0.6708809999999997 1.0000\n H H8 1.0 0.2197479999999999 0.8354400000000003 0.7498559999999997 1.0000\n H H9 1.0 0.12466699999999999 0.6602200000000003 0.824527 1.0000\n H H10 1.0 0.011372999999999934 0.8803260000000004 0.8388239999999999 1.0000\n H H11 1.0 0.859742 0.159922 0.8856249999999999 1.0000\n H H12 1.0 0.021041 0.095249 0.991725 1.0000\n I I1 1.0 0.347691 0.966089 0.12774699999999997 1.0000\n I I2 1.0 0.9310859999999999 0.539421 0.136291 1.0000\n I I3 1.0 0.3937069999999998 0.43509100000000017 0.37360799999999994 1.0000\n I I4 1.0 0.966089 0.347691 0.627747 1.0000\n I I5 1.0 0.5394209999999999 0.9310860000000003 0.636291 1.0000\n I I6 1.0 0.4350909999999999 0.393707 0.873608 1.0000\n N N1 1.0 0.7866699999999996 0.09628600000000004 0.271437 1.0000\n N N2 1.0 0.09628599999999995 0.7866700000000003 0.771437 1.0000\n O O1 1.0 0.059068999999999955 0.9078820000000003 0.45328 1.0000\n O O2 1.0 0.907882 0.05906900000000004 0.9532799999999999 1.0000\n Cf Cf1 1.0 0.8238737999999999 0.567432 0.20044179999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b1e5338-0690-4c58-b135-e91377758a21", "mp_id": "mp-1218673", "action_prompt": "Insert a Ag atom in the line between atoms at indices 2 and 26, and the inserted atom must be 9.41 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Zn51\n_chemical_formula_sum \"Sr4 Zn51\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Zn51Ag\n_chemical_formula_sum \"Sr4 Zn51 Ag1\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n Ag Ag1 1.0 0.31905887600000027 0.5143943879999999 0.20201773299999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28c0847d-2c85-4770-b0f1-a07d51da2d8b", "mp_id": "mp-1189919", "action_prompt": "Insert a Kr atom in the line between atoms at indices 9 and 3, and the inserted atom must be 0.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3P3O12\n_chemical_formula_sum \"Li3 P3 O12\"\n_cell_length_a 7.48802157\n_cell_length_b 7.48802157\n_cell_length_c 7.488021340000001\n_cell_angle_alpha 114.25624954000001\n_cell_angle_beta 114.25624954\n_cell_angle_gamma 114.25623792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7093990000000001 0.569114 0.260379 1.0000\n Li Li2 1.0 0.260379 0.709399 0.569114 1.0000\n Li Li3 1.0 0.5691139999999999 0.26037899999999997 0.7093989999999999 1.0000\n P P1 1.0 0.9745530000000007 0.879345 0.143753 1.0000\n P P2 1.0 0.14375299999999988 0.9745529999999999 0.879345 1.0000\n P P3 1.0 0.8793450000000002 0.1437529999999997 0.9745529999999999 1.0000\n O O1 1.0 0.806769 0.9528439999999997 0.035015 1.0000\n O O2 1.0 0.03501499999999988 0.8067689999999997 0.952844 1.0000\n O O3 1.0 0.9528440000000002 0.035015 0.806769 1.0000\n O O4 1.0 0.7726630000000003 0.6127749999999997 0.050577 1.0000\n O O5 1.0 0.050576999999999844 0.7726629999999998 0.6127749999999998 1.0000\n O O6 1.0 0.612775 0.050577000000000025 0.772663 1.0000\n O O7 1.0 0.23170199999999996 0.11960999999999992 0.43881 1.0000\n O O8 1.0 0.43881 0.231702 0.11960999999999998 1.0000\n O O9 1.0 0.11961 0.43881 0.231702 1.0000\n O O10 1.0 0.19316599999999998 0.502504 0.745423 1.0000\n O O11 1.0 0.7454230000000003 0.1931659999999999 0.502504 1.0000\n O O12 1.0 0.502504 0.745423 0.193166 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3P3O12Kr\n_chemical_formula_sum \"Li3 P3 O12 Kr1\"\n_cell_length_a 7.48802157\n_cell_length_b 7.48802157\n_cell_length_c 7.488021340000001\n_cell_angle_alpha 114.25624954000001\n_cell_angle_beta 114.25624954\n_cell_angle_gamma 114.25623792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7093990000000001 0.569114 0.260379 1.0000\n Li Li2 1.0 0.260379 0.709399 0.569114 1.0000\n Li Li3 1.0 0.5691139999999999 0.26037899999999997 0.7093989999999999 1.0000\n P P1 1.0 0.9745530000000007 0.879345 0.143753 1.0000\n P P2 1.0 0.14375299999999988 0.9745529999999999 0.879345 1.0000\n P P3 1.0 0.8793450000000002 0.1437529999999997 0.9745529999999999 1.0000\n O O1 1.0 0.806769 0.9528439999999997 0.035015 1.0000\n O O2 1.0 0.03501499999999988 0.8067689999999997 0.952844 1.0000\n O O3 1.0 0.9528440000000002 0.035015 0.806769 1.0000\n O O4 1.0 0.7726630000000003 0.6127749999999997 0.050577 1.0000\n O O5 1.0 0.050576999999999844 0.7726629999999998 0.6127749999999998 1.0000\n O O6 1.0 0.612775 0.050577000000000025 0.772663 1.0000\n O O7 1.0 0.23170199999999996 0.11960999999999992 0.43881 1.0000\n O O8 1.0 0.43881 0.231702 0.11960999999999998 1.0000\n O O9 1.0 0.11961 0.43881 0.231702 1.0000\n O O10 1.0 0.19316599999999998 0.502504 0.745423 1.0000\n O O11 1.0 0.7454230000000003 0.1931659999999999 0.502504 1.0000\n O O12 1.0 0.502504 0.745423 0.193166 1.0000\n Kr Kr1 1.0 0.8015332700000004 0.6508945099999998 0.063901168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ddaa66c-253d-43bb-afe4-0b0a1d33bb94", "mp_id": "mp-558681", "action_prompt": "Insert a Md atom in the line between atoms at indices 35 and 22, and the inserted atom must be 2.41 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8Cl8O8F16\n_chemical_formula_sum \"P8 Cl8 O8 F16\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8Cl8O8F16Md\n_chemical_formula_sum \"P8 Cl8 O8 F16 Md1\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n Md Md1 1.0 0.5918444051999999 0.35186164296 0.4794232531999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c341303-0e95-42d4-94a6-da6d39739d11", "mp_id": "mp-542012", "action_prompt": "Insert a Si atom in the line between atoms at indices 9 and 23, and the inserted atom must be 11.27 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Hf6S28\n_chemical_formula_sum \"Rb8 Hf6 S28\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Hf6S28Si\n_chemical_formula_sum \"Rb8 Hf6 S28 Si1\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n Si Si1 1.0 0.8667925851199999 0.82990789214 0.87287957041 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97dd19ca-3a31-45a8-b89f-5888ffe00a41", "mp_id": "mp-19489", "action_prompt": "Insert a Ts atom in the line between atoms at indices 33 and 41, and the inserted atom must be 2.35 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Co4B20O40\n_chemical_formula_sum \"Sm4 Co4 B20 O40\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Co4B20O40Ts\n_chemical_formula_sum \"Sm4 Co4 B20 O40 Ts1\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n Ts Ts1 1.0 0.27582860000000015 0.57536275 0.22607202499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8684de4e-c584-4428-bf9e-5f58cdca8cac", "mp_id": "mp-24402", "action_prompt": "Insert a Es atom in the line between atoms at indices 14 and 22, and the inserted atom must be 0.99 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al4Si4H4O20\n_chemical_formula_sum \"Ca4 Al4 Si4 H4 O20\"\n_cell_length_a 5.751519\n_cell_length_b 7.119977\n_cell_length_c 8.605031\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.469705 0.636306 0.164361 1.0000\n Ca Ca2 1.0 0.9697049999999999 0.863694 0.835639 1.0000\n Ca Ca3 1.0 0.530295 0.136306 0.335639 1.0000\n Ca Ca4 1.0 0.030294999999999996 0.363694 0.6643609999999996 1.0000\n Al Al1 1.0 0.24282699999999996 0.237662 0.005334 1.0000\n Al Al2 1.0 0.742827 0.262338 0.9946659999999999 1.0000\n Al Al3 1.0 0.257173 0.762339 0.505334 1.0000\n Al Al4 1.0 0.757173 0.737661 0.494666 1.0000\n Si Si1 1.0 0.98758 0.379137 0.310186 1.0000\n Si Si2 1.0 0.012419999999999999 0.879137 0.189814 1.0000\n Si Si3 1.0 0.4875799999999999 0.120863 0.689814 1.0000\n Si Si4 1.0 0.51242 0.6208630000000002 0.810186 1.0000\n H H1 1.0 0.479936 0.477162 0.49307399999999996 1.0000\n H H2 1.0 0.9799359999999998 0.022838 0.506926 1.0000\n H H3 1.0 0.520064 0.977162 0.006926 1.0000\n H H4 1.0 0.020064 0.522838 0.993074 1.0000\n O O1 1.0 0.494405 0.604443 0.435795 1.0000\n O O2 1.0 0.9944049999999999 0.895557 0.564205 1.0000\n O O3 1.0 0.505595 0.104443 0.06420499999999998 1.0000\n O O4 1.0 0.005594999999999999 0.395557 0.935795 1.0000\n O O5 1.0 0.758321 0.3864310000000001 0.19291 1.0000\n O O6 1.0 0.258321 0.11356900000000003 0.80709 1.0000\n O O7 1.0 0.241679 0.886431 0.30709 1.0000\n O O8 1.0 0.7416789999999999 0.613569 0.6929099999999997 1.0000\n O O9 1.0 0.4913 0.429993 0.9288009999999997 1.0000\n O O10 1.0 0.9913 0.070007 0.071199 1.0000\n O O11 1.0 0.5087 0.929993 0.571199 1.0000\n O O12 1.0 0.008699999999999998 0.570007 0.4288009999999998 1.0000\n O O13 1.0 0.572192 0.788853 0.932944 1.0000\n O O14 1.0 0.072192 0.711147 0.067056 1.0000\n O O15 1.0 0.427808 0.288853 0.5670559999999998 1.0000\n O O16 1.0 0.927808 0.211147 0.43294399999999983 1.0000\n O O17 1.0 0.267777 0.648622 0.7107029999999996 1.0000\n O O18 1.0 0.767777 0.851378 0.289297 1.0000\n O O19 1.0 0.7322229999999998 0.148622 0.789297 1.0000\n O O20 1.0 0.23222299999999998 0.351378 0.210703 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al4Si4H4O20Es\n_chemical_formula_sum \"Ca4 Al4 Si4 H4 O20 Es1\"\n_cell_length_a 5.751519\n_cell_length_b 7.119977\n_cell_length_c 8.605031\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.469705 0.636306 0.164361 1.0000\n Ca Ca2 1.0 0.9697049999999999 0.863694 0.835639 1.0000\n Ca Ca3 1.0 0.530295 0.136306 0.335639 1.0000\n Ca Ca4 1.0 0.030294999999999996 0.363694 0.6643609999999996 1.0000\n Al Al1 1.0 0.24282699999999996 0.237662 0.005334 1.0000\n Al Al2 1.0 0.742827 0.262338 0.9946659999999999 1.0000\n Al Al3 1.0 0.257173 0.762339 0.505334 1.0000\n Al Al4 1.0 0.757173 0.737661 0.494666 1.0000\n Si Si1 1.0 0.98758 0.379137 0.310186 1.0000\n Si Si2 1.0 0.012419999999999999 0.879137 0.189814 1.0000\n Si Si3 1.0 0.4875799999999999 0.120863 0.689814 1.0000\n Si Si4 1.0 0.51242 0.6208630000000002 0.810186 1.0000\n H H1 1.0 0.479936 0.477162 0.49307399999999996 1.0000\n H H2 1.0 0.9799359999999998 0.022838 0.506926 1.0000\n H H3 1.0 0.520064 0.977162 0.006926 1.0000\n H H4 1.0 0.020064 0.522838 0.993074 1.0000\n O O1 1.0 0.494405 0.604443 0.435795 1.0000\n O O2 1.0 0.9944049999999999 0.895557 0.564205 1.0000\n O O3 1.0 0.505595 0.104443 0.06420499999999998 1.0000\n O O4 1.0 0.005594999999999999 0.395557 0.935795 1.0000\n O O5 1.0 0.758321 0.3864310000000001 0.19291 1.0000\n O O6 1.0 0.258321 0.11356900000000003 0.80709 1.0000\n O O7 1.0 0.241679 0.886431 0.30709 1.0000\n O O8 1.0 0.7416789999999999 0.613569 0.6929099999999997 1.0000\n O O9 1.0 0.4913 0.429993 0.9288009999999997 1.0000\n O O10 1.0 0.9913 0.070007 0.071199 1.0000\n O O11 1.0 0.5087 0.929993 0.571199 1.0000\n O O12 1.0 0.008699999999999998 0.570007 0.4288009999999998 1.0000\n O O13 1.0 0.572192 0.788853 0.932944 1.0000\n O O14 1.0 0.072192 0.711147 0.067056 1.0000\n O O15 1.0 0.427808 0.288853 0.5670559999999998 1.0000\n O O16 1.0 0.927808 0.211147 0.43294399999999983 1.0000\n O O17 1.0 0.267777 0.648622 0.7107029999999996 1.0000\n O O18 1.0 0.767777 0.851378 0.289297 1.0000\n O O19 1.0 0.7322229999999998 0.148622 0.789297 1.0000\n O O20 1.0 0.23222299999999998 0.351378 0.210703 1.0000\n Es Es1 1.0 0.4309808 0.9481280799999999 0.10297847999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "feb06a20-b422-4ad4-b0a1-9541972b162b", "mp_id": "mp-861061", "action_prompt": "Insert a H atom in the line between atoms at indices 4 and 5, and the inserted atom must be 1.13 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si6Ni6O20\n_chemical_formula_sum \"Li4 Si6 Ni6 O20\"\n_cell_length_a 8.18177174\n_cell_length_b 8.18177174\n_cell_length_c 10.22695143\n_cell_angle_alpha 86.90636598\n_cell_angle_beta 86.90636598\n_cell_angle_gamma 33.921792270000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.26550999999999997 0.844358 0.027281 1.0000\n Li Li2 1.0 0.844358 0.26551 0.527281 1.0000\n Li Li3 1.0 0.155642 0.73449 0.472719 1.0000\n Li Li4 1.0 0.7344900000000006 0.155642 0.972719 1.0000\n Si Si1 1.0 0.843608 0.46927300000000005 0.093467 1.0000\n Si Si2 1.0 0.46927299999999994 0.843608 0.593467 1.0000\n Si Si3 1.0 0.530727 0.156392 0.406533 1.0000\n Si Si4 1.0 0.15639199999999998 0.530727 0.9065329999999999 1.0000\n Si Si5 1.0 0.810925 0.189075 0.25 1.0000\n Si Si6 1.0 0.18907500000000005 0.810925 0.75 1.0000\n Ni Ni1 1.0 0.38035500000000005 0.9348249999999999 0.284704 1.0000\n Ni Ni2 1.0 0.9348250000000002 0.380355 0.7847039999999998 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ni Ni4 1.0 5.4277878186083766e-17 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.06517500000000002 0.619645 0.21529599999999996 1.0000\n Ni Ni6 1.0 0.6196450000000003 0.065175 0.715296 1.0000\n O O1 1.0 0.04410700000000001 0.052614000000000015 0.357526 1.0000\n O O2 1.0 0.6440500000000001 0.485955 0.169905 1.0000\n O O3 1.0 0.05261400000000001 0.04410699999999999 0.857526 1.0000\n O O4 1.0 0.48595500000000014 0.64405 0.669905 1.0000\n O O5 1.0 0.182608 0.12781 0.102376 1.0000\n O O6 1.0 0.612665 0.700634 0.44844 1.0000\n O O7 1.0 0.12781 0.182608 0.602376 1.0000\n O O8 1.0 0.7006340000000005 0.612665 0.94844 1.0000\n O O9 1.0 0.7515419999999999 0.714431 0.166818 1.0000\n O O10 1.0 0.7144310000000001 0.751542 0.666818 1.0000\n O O11 1.0 0.285569 0.248458 0.333182 1.0000\n O O12 1.0 0.24845800000000007 0.285569 0.833182 1.0000\n O O13 1.0 0.299366 0.387335 0.05156 1.0000\n O O14 1.0 0.8721900000000001 0.817392 0.397624 1.0000\n O O15 1.0 0.387335 0.299366 0.55156 1.0000\n O O16 1.0 0.8173920000000001 0.8721899999999999 0.8976239999999999 1.0000\n O O17 1.0 0.514045 0.35595 0.330095 1.0000\n O O18 1.0 0.947386 0.9558930000000001 0.142474 1.0000\n O O19 1.0 0.35595000000000004 0.514045 0.830095 1.0000\n O O20 1.0 0.9558930000000001 0.9473859999999998 0.642474 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si6Ni6O20H\n_chemical_formula_sum \"Li4 Si6 Ni6 O20 H1\"\n_cell_length_a 8.18177174\n_cell_length_b 8.18177174\n_cell_length_c 10.22695143\n_cell_angle_alpha 86.90636598\n_cell_angle_beta 86.90636598\n_cell_angle_gamma 33.921792270000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.26550999999999997 0.844358 0.027281 1.0000\n Li Li2 1.0 0.844358 0.26551 0.527281 1.0000\n Li Li3 1.0 0.155642 0.73449 0.472719 1.0000\n Li Li4 1.0 0.7344900000000006 0.155642 0.972719 1.0000\n Si Si1 1.0 0.843608 0.46927300000000005 0.093467 1.0000\n Si Si2 1.0 0.46927299999999994 0.843608 0.593467 1.0000\n Si Si3 1.0 0.530727 0.156392 0.406533 1.0000\n Si Si4 1.0 0.15639199999999998 0.530727 0.9065329999999999 1.0000\n Si Si5 1.0 0.810925 0.189075 0.25 1.0000\n Si Si6 1.0 0.18907500000000005 0.810925 0.75 1.0000\n Ni Ni1 1.0 0.38035500000000005 0.9348249999999999 0.284704 1.0000\n Ni Ni2 1.0 0.9348250000000002 0.380355 0.7847039999999998 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ni Ni4 1.0 5.4277878186083766e-17 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.06517500000000002 0.619645 0.21529599999999996 1.0000\n Ni Ni6 1.0 0.6196450000000003 0.065175 0.715296 1.0000\n O O1 1.0 0.04410700000000001 0.052614000000000015 0.357526 1.0000\n O O2 1.0 0.6440500000000001 0.485955 0.169905 1.0000\n O O3 1.0 0.05261400000000001 0.04410699999999999 0.857526 1.0000\n O O4 1.0 0.48595500000000014 0.64405 0.669905 1.0000\n O O5 1.0 0.182608 0.12781 0.102376 1.0000\n O O6 1.0 0.612665 0.700634 0.44844 1.0000\n O O7 1.0 0.12781 0.182608 0.602376 1.0000\n O O8 1.0 0.7006340000000005 0.612665 0.94844 1.0000\n O O9 1.0 0.7515419999999999 0.714431 0.166818 1.0000\n O O10 1.0 0.7144310000000001 0.751542 0.666818 1.0000\n O O11 1.0 0.285569 0.248458 0.333182 1.0000\n O O12 1.0 0.24845800000000007 0.285569 0.833182 1.0000\n O O13 1.0 0.299366 0.387335 0.05156 1.0000\n O O14 1.0 0.8721900000000001 0.817392 0.397624 1.0000\n O O15 1.0 0.387335 0.299366 0.55156 1.0000\n O O16 1.0 0.8173920000000001 0.8721899999999999 0.8976239999999999 1.0000\n O O17 1.0 0.514045 0.35595 0.330095 1.0000\n O O18 1.0 0.947386 0.9558930000000001 0.142474 1.0000\n O O19 1.0 0.35595000000000004 0.514045 0.830095 1.0000\n O O20 1.0 0.9558930000000001 0.9473859999999998 0.642474 1.0000\n H H1 1.0 0.765371985 0.547509015 0.19796699999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2431b756-464c-42b5-9c0d-24c852f2ed29", "mp_id": "mp-572465", "action_prompt": "Insert a Cu atom in the line between atoms at indices 8 and 15, and the inserted atom must be 3.44 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24\n_chemical_formula_sum \"Cr4 Cu4 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24Cu\n_chemical_formula_sum \"Cr4 Cu5 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n Cu Cu5 1.0 0.35373800000000005 0.4841863819999999 0.7434477900000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd926abf-cff0-4f6f-8271-686c347c7bc1", "mp_id": "mp-1044027", "action_prompt": "Insert a Ac atom in the line between atoms at indices 13 and 5, and the inserted atom must be 0.73 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2La2Fe2W2O12\n_chemical_formula_sum \"Ca2 La2 Fe2 W2 O12\"\n_cell_length_a 5.64050216\n_cell_length_b 8.00577387\n_cell_length_c 5.75555461\n_cell_angle_alpha 89.84650841\n_cell_angle_beta 90.76807382999999\n_cell_angle_gamma 89.4459353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.521701 0.253195 0.5527060000000001 1.0000\n Ca Ca2 1.0 0.019034999999999993 0.7536100000000003 0.9478290000000003 1.0000\n La La1 1.0 0.982911 0.245518 0.047474 1.0000\n La La2 1.0 0.47945799999999994 0.7456000000000004 0.45128300000000005 1.0000\n Fe Fe1 1.0 0.498852 0.500889 5.5000000000000016e-05 1.0000\n Fe Fe2 1.0 0.998632 0.0012689999999999995 0.5002970000000001 1.0000\n W W1 1.0 0.999805 0.499053 0.503252 1.0000\n W W2 1.0 0.500258 0.998776 0.9968460000000003 1.0000\n O O1 1.0 0.60597 0.767163 0.029338000000000003 1.0000\n O O2 1.0 0.105527 0.267307 0.470863 1.0000\n O O3 1.0 0.211719 0.948818 0.19623000000000002 1.0000\n O O4 1.0 0.7082659999999998 0.448763 0.30060800000000004 1.0000\n O O5 1.0 0.193532 0.5603720000000003 0.21589000000000003 1.0000\n O O6 1.0 0.69738 0.05958 0.287986 1.0000\n O O7 1.0 0.900813 0.733105 0.536368 1.0000\n O O8 1.0 0.401016 0.233103 0.963431 1.0000\n O O9 1.0 0.288874 0.5518110000000004 0.707539 1.0000\n O O10 1.0 0.786081 0.051407 0.7956920000000001 1.0000\n O O11 1.0 0.298461 0.940584 0.709819 1.0000\n O O12 1.0 0.8017100000000001 0.440078 0.786493 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2La2Fe2W2O12Ac\n_chemical_formula_sum \"Ca2 La2 Fe2 W2 O12 Ac1\"\n_cell_length_a 5.64050216\n_cell_length_b 8.00577387\n_cell_length_c 5.75555461\n_cell_angle_alpha 89.84650841\n_cell_angle_beta 90.76807382999999\n_cell_angle_gamma 89.4459353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.521701 0.253195 0.5527060000000001 1.0000\n Ca Ca2 1.0 0.019034999999999993 0.7536100000000003 0.9478290000000003 1.0000\n La La1 1.0 0.982911 0.245518 0.047474 1.0000\n La La2 1.0 0.47945799999999994 0.7456000000000004 0.45128300000000005 1.0000\n Fe Fe1 1.0 0.498852 0.500889 5.5000000000000016e-05 1.0000\n Fe Fe2 1.0 0.998632 0.0012689999999999995 0.5002970000000001 1.0000\n W W1 1.0 0.999805 0.499053 0.503252 1.0000\n W W2 1.0 0.500258 0.998776 0.9968460000000003 1.0000\n O O1 1.0 0.60597 0.767163 0.029338000000000003 1.0000\n O O2 1.0 0.105527 0.267307 0.470863 1.0000\n O O3 1.0 0.211719 0.948818 0.19623000000000002 1.0000\n O O4 1.0 0.7082659999999998 0.448763 0.30060800000000004 1.0000\n O O5 1.0 0.193532 0.5603720000000003 0.21589000000000003 1.0000\n O O6 1.0 0.69738 0.05958 0.287986 1.0000\n O O7 1.0 0.900813 0.733105 0.536368 1.0000\n O O8 1.0 0.401016 0.233103 0.963431 1.0000\n O O9 1.0 0.288874 0.5518110000000004 0.707539 1.0000\n O O10 1.0 0.786081 0.051407 0.7956920000000001 1.0000\n O O11 1.0 0.298461 0.940584 0.709819 1.0000\n O O12 1.0 0.8017100000000001 0.440078 0.786493 1.0000\n Ac Ac1 1.0 0.8004081839999999 0.039637638 0.3605963620000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf171a1c-d16d-49b2-9e38-230e86673a51", "mp_id": "mp-1111119", "action_prompt": "Insert a Pt atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.19 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2YInF6\n_chemical_formula_sum \"K2 Y1 In1 F6\"\n_cell_length_a 6.75247661\n_cell_length_b 6.752476610000001\n_cell_length_c 6.75247661\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.771413 0.22858699999999998 0.22858700000000004 1.0000\n F F2 1.0 0.22858699999999998 0.22858699999999996 0.771413 1.0000\n F F3 1.0 0.2285869999999999 0.7714130000000001 0.771413 1.0000\n F F4 1.0 0.22858700000000004 0.7714130000000001 0.22858700000000004 1.0000\n F F5 1.0 0.771413 0.22858699999999996 0.771413 1.0000\n F F6 1.0 0.7714129999999998 0.7714130000000001 0.22858700000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2YInF6Pt\n_chemical_formula_sum \"K2 Y1 In1 F6 Pt1\"\n_cell_length_a 6.75247661\n_cell_length_b 6.752476610000001\n_cell_length_c 6.75247661\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.771413 0.22858699999999998 0.22858700000000004 1.0000\n F F2 1.0 0.22858699999999998 0.22858699999999996 0.771413 1.0000\n F F3 1.0 0.2285869999999999 0.7714130000000001 0.771413 1.0000\n F F4 1.0 0.22858700000000004 0.7714130000000001 0.22858700000000004 1.0000\n F F5 1.0 0.771413 0.22858699999999996 0.771413 1.0000\n F F6 1.0 0.7714129999999998 0.7714130000000001 0.22858700000000004 1.0000\n Pt Pt1 1.0 0.40446262399999994 0.7714130000000001 0.22858700000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae999e4e-6abb-4f21-9e3f-54784e18eadf", "mp_id": "mp-1043709", "action_prompt": "Insert a Cr atom in the line between atoms at indices 30 and 28, and the inserted atom must be 1.72 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ti2Sn2P6O24\n_chemical_formula_sum \"Ca2 Ti2 Sn2 P6 O24\"\n_cell_length_a 8.98097891\n_cell_length_b 8.9809792\n_cell_length_c 8.98097933\n_cell_angle_alpha 58.52300131\n_cell_angle_beta 58.523004359999995\n_cell_angle_gamma 58.523012779999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0033830000000000006 0.0033829999999999993 0.0033830000000000015 1.0000\n Ca Ca2 1.0 0.5033830000000001 0.5033830000000001 0.503383 1.0000\n Ti Ti1 1.0 0.14598300000000014 0.145983 0.145983 1.0000\n Ti Ti2 1.0 0.6459830000000001 0.645983 0.645983 1.0000\n Sn Sn1 1.0 0.35267000000000015 0.3526699999999997 0.35267 1.0000\n Sn Sn2 1.0 0.8526699999999999 0.8526699999999999 0.8526700000000003 1.0000\n P P1 1.0 0.04060299999999981 0.45639299999999994 0.7496030000000004 1.0000\n P P2 1.0 0.4563930000000002 0.7496029999999997 0.040603 1.0000\n P P3 1.0 0.7496029999999998 0.04060299999999993 0.45639300000000016 1.0000\n P P4 1.0 0.24960300000000002 0.956393 0.5406030000000001 1.0000\n P P5 1.0 0.540603 0.24960299999999996 0.956393 1.0000\n P P6 1.0 0.956393 0.5406029999999998 0.24960300000000007 1.0000\n O O1 1.0 0.11518 0.517469 0.291858 1.0000\n O O2 1.0 0.29185800000000006 0.11517999999999999 0.517469 1.0000\n O O3 1.0 0.06046899999999997 0.27243499999999987 0.9170820000000003 1.0000\n O O4 1.0 0.5174690000000001 0.291858 0.11518 1.0000\n O O5 1.0 0.01746899999999989 0.61518 0.7918580000000002 1.0000\n O O6 1.0 0.230129 0.43624799999999997 0.5830580000000001 1.0000\n O O7 1.0 0.272435 0.917082 0.06046900000000001 1.0000\n O O8 1.0 0.436248 0.583058 0.23012900000000008 1.0000\n O O9 1.0 0.20164399999999982 0.994403 0.38138700000000014 1.0000\n O O10 1.0 0.583058 0.23012899999999992 0.4362480000000002 1.0000\n O O11 1.0 0.08305799999999995 0.9362479999999999 0.7301290000000004 1.0000\n O O12 1.0 0.38138699999999987 0.20164399999999993 0.994403 1.0000\n O O13 1.0 0.6151800000000003 0.7918579999999998 0.017469 1.0000\n O O14 1.0 0.9170819999999997 0.06046899999999995 0.2724350000000001 1.0000\n O O15 1.0 0.4170820000000002 0.7724349999999996 0.560469 1.0000\n O O16 1.0 0.7918580000000001 0.017469000000000026 0.61518 1.0000\n O O17 1.0 0.5604690000000003 0.41708199999999984 0.7724350000000003 1.0000\n O O18 1.0 0.730129 0.08305799999999988 0.9362480000000003 1.0000\n O O19 1.0 0.7724350000000001 0.5604689999999999 0.4170820000000002 1.0000\n O O20 1.0 0.9944030000000001 0.381387 0.20164400000000005 1.0000\n O O21 1.0 0.49440300000000004 0.701644 0.881387 1.0000\n O O22 1.0 0.936248 0.730129 0.083058 1.0000\n O O23 1.0 0.7016440000000002 0.8813869999999999 0.49440300000000015 1.0000\n O O24 1.0 0.8813870000000004 0.49440299999999976 0.7016440000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ti2Sn2P6O24Cr\n_chemical_formula_sum \"Ca2 Ti2 Sn2 P6 O24 Cr1\"\n_cell_length_a 8.98097891\n_cell_length_b 8.9809792\n_cell_length_c 8.98097933\n_cell_angle_alpha 58.52300131\n_cell_angle_beta 58.523004359999995\n_cell_angle_gamma 58.523012779999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0033830000000000006 0.0033829999999999993 0.0033830000000000015 1.0000\n Ca Ca2 1.0 0.5033830000000001 0.5033830000000001 0.503383 1.0000\n Ti Ti1 1.0 0.14598300000000014 0.145983 0.145983 1.0000\n Ti Ti2 1.0 0.6459830000000001 0.645983 0.645983 1.0000\n Sn Sn1 1.0 0.35267000000000015 0.3526699999999997 0.35267 1.0000\n Sn Sn2 1.0 0.8526699999999999 0.8526699999999999 0.8526700000000003 1.0000\n P P1 1.0 0.04060299999999981 0.45639299999999994 0.7496030000000004 1.0000\n P P2 1.0 0.4563930000000002 0.7496029999999997 0.040603 1.0000\n P P3 1.0 0.7496029999999998 0.04060299999999993 0.45639300000000016 1.0000\n P P4 1.0 0.24960300000000002 0.956393 0.5406030000000001 1.0000\n P P5 1.0 0.540603 0.24960299999999996 0.956393 1.0000\n P P6 1.0 0.956393 0.5406029999999998 0.24960300000000007 1.0000\n O O1 1.0 0.11518 0.517469 0.291858 1.0000\n O O2 1.0 0.29185800000000006 0.11517999999999999 0.517469 1.0000\n O O3 1.0 0.06046899999999997 0.27243499999999987 0.9170820000000003 1.0000\n O O4 1.0 0.5174690000000001 0.291858 0.11518 1.0000\n O O5 1.0 0.01746899999999989 0.61518 0.7918580000000002 1.0000\n O O6 1.0 0.230129 0.43624799999999997 0.5830580000000001 1.0000\n O O7 1.0 0.272435 0.917082 0.06046900000000001 1.0000\n O O8 1.0 0.436248 0.583058 0.23012900000000008 1.0000\n O O9 1.0 0.20164399999999982 0.994403 0.38138700000000014 1.0000\n O O10 1.0 0.583058 0.23012899999999992 0.4362480000000002 1.0000\n O O11 1.0 0.08305799999999995 0.9362479999999999 0.7301290000000004 1.0000\n O O12 1.0 0.38138699999999987 0.20164399999999993 0.994403 1.0000\n O O13 1.0 0.6151800000000003 0.7918579999999998 0.017469 1.0000\n O O14 1.0 0.9170819999999997 0.06046899999999995 0.2724350000000001 1.0000\n O O15 1.0 0.4170820000000002 0.7724349999999996 0.560469 1.0000\n O O16 1.0 0.7918580000000001 0.017469000000000026 0.61518 1.0000\n O O17 1.0 0.5604690000000003 0.41708199999999984 0.7724350000000003 1.0000\n O O18 1.0 0.730129 0.08305799999999988 0.9362480000000003 1.0000\n O O19 1.0 0.7724350000000001 0.5604689999999999 0.4170820000000002 1.0000\n O O20 1.0 0.9944030000000001 0.381387 0.20164400000000005 1.0000\n O O21 1.0 0.49440300000000004 0.701644 0.881387 1.0000\n O O22 1.0 0.936248 0.730129 0.083058 1.0000\n O O23 1.0 0.7016440000000002 0.8813869999999999 0.49440300000000015 1.0000\n O O24 1.0 0.8813870000000004 0.49440299999999976 0.7016440000000003 1.0000\n Cr Cr1 1.0 0.6384724880000002 0.4698484159999998 0.6416650960000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7138e33-bb19-400d-87c2-33dbae3ac43c", "mp_id": "mp-779533", "action_prompt": "Insert a Ni atom in the line between atoms at indices 25 and 18, and the inserted atom must be 5.54 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12Br8O8\n_chemical_formula_sum \"Ba12 Br8 O8\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12Br8O8Ni\n_chemical_formula_sum \"Ba12 Br8 O8 Ni1\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n Ni Ni1 1.0 0.660791412 0.7508267209999999 0.749980723 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a62835a-fa95-47a3-aa56-70f1eed6365d", "mp_id": "mp-1227442", "action_prompt": "Insert a Ta atom in the line between atoms at indices 1 and 6, and the inserted atom must be 0.67 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be2BH3O5\n_chemical_formula_sum \"Be2 B1 H3 O5\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be2BH3O5Ta\n_chemical_formula_sum \"Be2 B1 H3 O5 Ta1\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n Ta Ta1 1.0 0.6716699684600002 0.34394499039000004 0.7262244642199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77ec7448-20a4-4283-a23d-f8a78b703ffc", "mp_id": "mp-28481", "action_prompt": "Insert a Kr atom in the line between atoms at indices 37 and 41, and the inserted atom must be 1.83 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Cl8O32\n_chemical_formula_sum \"Ti2 Cl8 O32\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Cl8O32Kr\n_chemical_formula_sum \"Ti2 Cl8 O32 Kr1\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n Kr Kr1 1.0 0.8298436877600001 0.16721356739999998 0.41471307234000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8cef9174-1783-4d2b-877c-4e5c4e3a7ceb", "mp_id": "mp-1199329", "action_prompt": "Insert a W atom in the line between atoms at indices 21 and 0, and the inserted atom must be 7.66 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24W\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24 W1\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n W W1 1.0 0.3557002369999999 0.176090913 0.477052136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a2f6a53-3241-4751-a4b1-857229999c39", "mp_id": "mp-1180605", "action_prompt": "Insert a Hf atom in the line between atoms at indices 37 and 27, and the inserted atom must be 2.94 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Al2S4O38\n_chemical_formula_sum \"Na2 Al2 S4 O38\"\n_cell_length_a 11.55504909\n_cell_length_b 11.55504909\n_cell_length_c 8.29750683\n_cell_angle_alpha 87.88790446000002\n_cell_angle_beta 87.88790446000002\n_cell_angle_gamma 44.456240189999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.0 8.574216470422912e-19 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 8.574216470422912e-19 0.4999999999999999 1.0000\n S S1 1.0 0.11785300000000001 0.628557 0.525006 1.0000\n S S2 1.0 0.3714430000000003 0.8821469999999997 0.9749940000000001 1.0000\n S S3 1.0 0.882147 0.371443 0.474994 1.0000\n S S4 1.0 0.6285570000000003 0.11785299999999996 0.025006 1.0000\n O O1 1.0 0.2632470000000003 0.46094599999999986 0.59228 1.0000\n O O2 1.0 0.539054 0.736753 0.90772 1.0000\n O O3 1.0 0.736753 0.539054 0.40772 1.0000\n O O4 1.0 0.4609460000000001 0.263247 0.09228 1.0000\n O O5 1.0 0.09703600000000003 0.754202 0.606253 1.0000\n O O6 1.0 0.24579800000000004 0.902964 0.893747 1.0000\n O O7 1.0 0.902964 0.24579799999999996 0.393747 1.0000\n O O8 1.0 0.7542019999999999 0.097036 0.106253 1.0000\n O O9 1.0 0.9724780000000002 0.65508 0.554933 1.0000\n O O10 1.0 0.34491999999999995 0.027521999999999984 0.945067 1.0000\n O O11 1.0 0.027522000000000123 0.34491999999999984 0.445067 1.0000\n O O12 1.0 0.65508 0.972478 0.054933 1.0000\n O O13 1.0 0.13971000000000025 0.6343639999999997 0.347634 1.0000\n O O14 1.0 0.3656360000000001 0.86029 0.152366 1.0000\n O O15 1.0 0.8602900000000001 0.365636 0.652366 1.0000\n O O16 1.0 0.6343640000000001 0.13970999999999992 0.847634 1.0000\n O O17 1.0 0.08612600000000015 0.45607099999999984 0.196 1.0000\n O O18 1.0 0.5439290000000004 0.9138739999999996 0.304 1.0000\n O O19 1.0 0.913874 0.543929 0.804 1.0000\n O O20 1.0 0.4560710000000001 0.086126 0.696 1.0000\n O O21 1.0 0.0019599999999999865 0.7177 0.96361 1.0000\n O O22 1.0 0.28229999999999994 0.99804 0.53639 1.0000\n O O23 1.0 0.99804 0.2823 0.03639 1.0000\n O O24 1.0 0.7177 0.00196 0.46361 1.0000\n O O25 1.0 0.20326800000000012 0.372164 0.914413 1.0000\n O O26 1.0 0.627836 0.796732 0.585587 1.0000\n O O27 1.0 0.7967320000000004 0.6278359999999996 0.085587 1.0000\n O O28 1.0 0.3721640000000002 0.20326799999999992 0.414413 1.0000\n O O29 1.0 0.14439200000000027 0.8556079999999997 0.25 1.0000\n O O30 1.0 0.855608 0.144392 0.75 1.0000\n O O31 1.0 0.11108500000000027 0.7148379999999996 0.961751 1.0000\n O O32 1.0 0.285162 0.888915 0.538249 1.0000\n O O33 1.0 0.8889150000000001 0.285162 0.038249 1.0000\n O O34 1.0 0.7148380000000001 0.11108499999999996 0.461751 1.0000\n O O35 1.0 0.445092 0.524993 0.047317 1.0000\n O O36 1.0 0.47500699999999996 0.554908 0.452683 1.0000\n O O37 1.0 0.554908 0.475007 0.952683 1.0000\n O O38 1.0 0.5249929999999999 0.445092 0.547317 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Al2S4O38Hf\n_chemical_formula_sum \"Na2 Al2 S4 O38 Hf1\"\n_cell_length_a 11.55504909\n_cell_length_b 11.55504909\n_cell_length_c 8.29750683\n_cell_angle_alpha 87.88790446000002\n_cell_angle_beta 87.88790446000002\n_cell_angle_gamma 44.456240189999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.0 8.574216470422912e-19 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 8.574216470422912e-19 0.4999999999999999 1.0000\n S S1 1.0 0.11785300000000001 0.628557 0.525006 1.0000\n S S2 1.0 0.3714430000000003 0.8821469999999997 0.9749940000000001 1.0000\n S S3 1.0 0.882147 0.371443 0.474994 1.0000\n S S4 1.0 0.6285570000000003 0.11785299999999996 0.025006 1.0000\n O O1 1.0 0.2632470000000003 0.46094599999999986 0.59228 1.0000\n O O2 1.0 0.539054 0.736753 0.90772 1.0000\n O O3 1.0 0.736753 0.539054 0.40772 1.0000\n O O4 1.0 0.4609460000000001 0.263247 0.09228 1.0000\n O O5 1.0 0.09703600000000003 0.754202 0.606253 1.0000\n O O6 1.0 0.24579800000000004 0.902964 0.893747 1.0000\n O O7 1.0 0.902964 0.24579799999999996 0.393747 1.0000\n O O8 1.0 0.7542019999999999 0.097036 0.106253 1.0000\n O O9 1.0 0.9724780000000002 0.65508 0.554933 1.0000\n O O10 1.0 0.34491999999999995 0.027521999999999984 0.945067 1.0000\n O O11 1.0 0.027522000000000123 0.34491999999999984 0.445067 1.0000\n O O12 1.0 0.65508 0.972478 0.054933 1.0000\n O O13 1.0 0.13971000000000025 0.6343639999999997 0.347634 1.0000\n O O14 1.0 0.3656360000000001 0.86029 0.152366 1.0000\n O O15 1.0 0.8602900000000001 0.365636 0.652366 1.0000\n O O16 1.0 0.6343640000000001 0.13970999999999992 0.847634 1.0000\n O O17 1.0 0.08612600000000015 0.45607099999999984 0.196 1.0000\n O O18 1.0 0.5439290000000004 0.9138739999999996 0.304 1.0000\n O O19 1.0 0.913874 0.543929 0.804 1.0000\n O O20 1.0 0.4560710000000001 0.086126 0.696 1.0000\n O O21 1.0 0.0019599999999999865 0.7177 0.96361 1.0000\n O O22 1.0 0.28229999999999994 0.99804 0.53639 1.0000\n O O23 1.0 0.99804 0.2823 0.03639 1.0000\n O O24 1.0 0.7177 0.00196 0.46361 1.0000\n O O25 1.0 0.20326800000000012 0.372164 0.914413 1.0000\n O O26 1.0 0.627836 0.796732 0.585587 1.0000\n O O27 1.0 0.7967320000000004 0.6278359999999996 0.085587 1.0000\n O O28 1.0 0.3721640000000002 0.20326799999999992 0.414413 1.0000\n O O29 1.0 0.14439200000000027 0.8556079999999997 0.25 1.0000\n O O30 1.0 0.855608 0.144392 0.75 1.0000\n O O31 1.0 0.11108500000000027 0.7148379999999996 0.961751 1.0000\n O O32 1.0 0.285162 0.888915 0.538249 1.0000\n O O33 1.0 0.8889150000000001 0.285162 0.038249 1.0000\n O O34 1.0 0.7148380000000001 0.11108499999999996 0.461751 1.0000\n O O35 1.0 0.445092 0.524993 0.047317 1.0000\n O O36 1.0 0.47500699999999996 0.554908 0.452683 1.0000\n O O37 1.0 0.554908 0.475007 0.952683 1.0000\n O O38 1.0 0.5249929999999999 0.445092 0.547317 1.0000\n Hf Hf1 1.0 0.62787191 0.11118038 0.71922 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "88176338-794a-498d-8702-5a64bee702da", "mp_id": "mp-22991", "action_prompt": "Insert a As atom in the line between atoms at indices 5 and 6, and the inserted atom must be 1.10 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2V2I6\n_chemical_formula_sum \"Cs2 V2 I6\"\n_cell_length_a 8.23111885\n_cell_length_b 8.23111858\n_cell_length_c 6.9510579\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98621892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6666475 0.3333148 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.3333148 0.6666475 0.25 1.0000\n V V1 1.0 0.9999827300000002 0.99998273 0.49999999999999994 1.0000\n V V2 1.0 0.9999827300000002 0.99998273 0.0 1.0000\n I I1 1.0 0.67985268 0.83999435 0.749998 1.0000\n I I2 1.0 0.83983486 0.16007285 0.250002 1.0000\n I I3 1.0 0.16007285 0.83983486 0.749998 1.0000\n I I4 1.0 0.32017067 0.16014683 0.250002 1.0000\n I I5 1.0 0.8399943499999999 0.6798526799999999 0.250002 1.0000\n I I6 1.0 0.16014583 0.32017067 0.749998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2V2I6As\n_chemical_formula_sum \"Cs2 V2 I6 As1\"\n_cell_length_a 8.23111885\n_cell_length_b 8.23111858\n_cell_length_c 6.9510579\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98621892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6666475 0.3333148 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.3333148 0.6666475 0.25 1.0000\n V V1 1.0 0.9999827300000002 0.99998273 0.49999999999999994 1.0000\n V V2 1.0 0.9999827300000002 0.99998273 0.0 1.0000\n I I1 1.0 0.67985268 0.83999435 0.749998 1.0000\n I I2 1.0 0.83983486 0.16007285 0.250002 1.0000\n I I3 1.0 0.16007285 0.83983486 0.749998 1.0000\n I I4 1.0 0.32017067 0.16014683 0.250002 1.0000\n I I5 1.0 0.8399943499999999 0.6798526799999999 0.250002 1.0000\n I I6 1.0 0.16014583 0.32017067 0.749998 1.0000\n As As1 1.0 0.7671003249299999 0.23280738506999996 0.30350157200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0c33590-0c4c-4526-90ae-d93f8a814faa", "mp_id": "mp-1208371", "action_prompt": "Insert a Ge atom in the line between atoms at indices 10 and 25, and the inserted atom must be 2.00 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4\n_chemical_formula_sum \"Tl4 N8 Cl20 O4\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4Ge\n_chemical_formula_sum \"Tl4 N8 Cl20 O4 Ge1\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n Ge Ge1 1.0 0.7464764710000003 0.06392975899999999 0.46470241000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c4ab28d-07dd-43b9-85f6-94c7eab864f1", "mp_id": "mp-1196536", "action_prompt": "Insert a Lu atom in the line between atoms at indices 5 and 23, and the inserted atom must be 5.75 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np8Se4O36\n_chemical_formula_sum \"Np8 Se4 O36\"\n_cell_length_a 6.936237\n_cell_length_b 7.026773\n_cell_length_c 16.16707673\n_cell_angle_alpha 89.58419548\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.964719 0.256243 0.657225 1.0000\n Np Np2 1.0 0.46471900000000016 0.7437570000000001 0.8427750000000004 1.0000\n Np Np3 1.0 0.03528100000000001 0.7437570000000001 0.342775 1.0000\n Np Np4 1.0 0.535281 0.256243 0.157225 1.0000\n Np Np5 1.0 0.194175 0.745605 0.6010460000000003 1.0000\n Np Np6 1.0 0.694175 0.254395 0.898954 1.0000\n Np Np7 1.0 0.8058250000000002 0.254395 0.398954 1.0000\n Np Np8 1.0 0.305825 0.745605 0.101046 1.0000\n Se Se1 1.0 0.4373870000000002 0.249676 0.561483 1.0000\n Se Se2 1.0 0.9373870000000001 0.7503239999999999 0.938517 1.0000\n Se Se3 1.0 0.562613 0.750324 0.438517 1.0000\n Se Se4 1.0 0.062613 0.249676 0.061483 1.0000\n O O1 1.0 0.4637210000000001 0.008051 0.85896 1.0000\n O O2 1.0 0.9637210000000003 0.991949 0.6410400000000004 1.0000\n O O3 1.0 0.536279 0.991949 0.14104 1.0000\n O O4 1.0 0.036279 0.008051000000000004 0.35896 1.0000\n O O5 1.0 0.31739000000000006 0.043937 0.56243 1.0000\n O O6 1.0 0.81739 0.956063 0.93757 1.0000\n O O7 1.0 0.6826100000000003 0.956063 0.4375700000000002 1.0000\n O O8 1.0 0.18261 0.043937 0.06243 1.0000\n O O9 1.0 0.16165200000000005 0.229462 0.733499 1.0000\n O O10 1.0 0.6616520000000002 0.770538 0.766501 1.0000\n O O11 1.0 0.838348 0.770538 0.266501 1.0000\n O O12 1.0 0.3383480000000001 0.229462 0.2334990000000001 1.0000\n O O13 1.0 0.803786 0.24655600000000003 0.795867 1.0000\n O O14 1.0 0.30378600000000017 0.7534440000000001 0.704133 1.0000\n O O15 1.0 0.196214 0.7534440000000001 0.204133 1.0000\n O O16 1.0 0.6962140000000001 0.24655600000000003 0.295867 1.0000\n O O17 1.0 0.879664 0.25184 0.128415 1.0000\n O O18 1.0 0.379664 0.74816 0.37158500000000017 1.0000\n O O19 1.0 0.120336 0.74816 0.871585 1.0000\n O O20 1.0 0.620336 0.25184 0.628415 1.0000\n O O21 1.0 0.9121290000000002 0.265499 0.503301 1.0000\n O O22 1.0 0.412129 0.734501 0.996699 1.0000\n O O23 1.0 0.087871 0.734501 0.496699 1.0000\n O O24 1.0 0.587871 0.265499 0.0033010000000000014 1.0000\n O O25 1.0 0.998868 0.303402 0.964348 1.0000\n O O26 1.0 0.498868 0.696598 0.535652 1.0000\n O O27 1.0 0.001132 0.696598 0.035652 1.0000\n O O28 1.0 0.5011320000000001 0.303402 0.464348 1.0000\n O O29 1.0 0.261425 0.40390800000000004 0.589467 1.0000\n O O30 1.0 0.761425 0.596092 0.9105330000000004 1.0000\n O O31 1.0 0.7385750000000001 0.596092 0.410533 1.0000\n O O32 1.0 0.238575 0.40390800000000004 0.08946700000000005 1.0000\n O O33 1.0 0.949547 0.52268 0.656938 1.0000\n O O34 1.0 0.44954700000000014 0.47732 0.843062 1.0000\n O O35 1.0 0.050453 0.47732 0.343062 1.0000\n O O36 1.0 0.550453 0.52268 0.156938 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np8Se4O36Lu\n_chemical_formula_sum \"Np8 Se4 O36 Lu1\"\n_cell_length_a 6.936237\n_cell_length_b 7.026773\n_cell_length_c 16.16707673\n_cell_angle_alpha 89.58419548\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.964719 0.256243 0.657225 1.0000\n Np Np2 1.0 0.46471900000000016 0.7437570000000001 0.8427750000000004 1.0000\n Np Np3 1.0 0.03528100000000001 0.7437570000000001 0.342775 1.0000\n Np Np4 1.0 0.535281 0.256243 0.157225 1.0000\n Np Np5 1.0 0.194175 0.745605 0.6010460000000003 1.0000\n Np Np6 1.0 0.694175 0.254395 0.898954 1.0000\n Np Np7 1.0 0.8058250000000002 0.254395 0.398954 1.0000\n Np Np8 1.0 0.305825 0.745605 0.101046 1.0000\n Se Se1 1.0 0.4373870000000002 0.249676 0.561483 1.0000\n Se Se2 1.0 0.9373870000000001 0.7503239999999999 0.938517 1.0000\n Se Se3 1.0 0.562613 0.750324 0.438517 1.0000\n Se Se4 1.0 0.062613 0.249676 0.061483 1.0000\n O O1 1.0 0.4637210000000001 0.008051 0.85896 1.0000\n O O2 1.0 0.9637210000000003 0.991949 0.6410400000000004 1.0000\n O O3 1.0 0.536279 0.991949 0.14104 1.0000\n O O4 1.0 0.036279 0.008051000000000004 0.35896 1.0000\n O O5 1.0 0.31739000000000006 0.043937 0.56243 1.0000\n O O6 1.0 0.81739 0.956063 0.93757 1.0000\n O O7 1.0 0.6826100000000003 0.956063 0.4375700000000002 1.0000\n O O8 1.0 0.18261 0.043937 0.06243 1.0000\n O O9 1.0 0.16165200000000005 0.229462 0.733499 1.0000\n O O10 1.0 0.6616520000000002 0.770538 0.766501 1.0000\n O O11 1.0 0.838348 0.770538 0.266501 1.0000\n O O12 1.0 0.3383480000000001 0.229462 0.2334990000000001 1.0000\n O O13 1.0 0.803786 0.24655600000000003 0.795867 1.0000\n O O14 1.0 0.30378600000000017 0.7534440000000001 0.704133 1.0000\n O O15 1.0 0.196214 0.7534440000000001 0.204133 1.0000\n O O16 1.0 0.6962140000000001 0.24655600000000003 0.295867 1.0000\n O O17 1.0 0.879664 0.25184 0.128415 1.0000\n O O18 1.0 0.379664 0.74816 0.37158500000000017 1.0000\n O O19 1.0 0.120336 0.74816 0.871585 1.0000\n O O20 1.0 0.620336 0.25184 0.628415 1.0000\n O O21 1.0 0.9121290000000002 0.265499 0.503301 1.0000\n O O22 1.0 0.412129 0.734501 0.996699 1.0000\n O O23 1.0 0.087871 0.734501 0.496699 1.0000\n O O24 1.0 0.587871 0.265499 0.0033010000000000014 1.0000\n O O25 1.0 0.998868 0.303402 0.964348 1.0000\n O O26 1.0 0.498868 0.696598 0.535652 1.0000\n O O27 1.0 0.001132 0.696598 0.035652 1.0000\n O O28 1.0 0.5011320000000001 0.303402 0.464348 1.0000\n O O29 1.0 0.261425 0.40390800000000004 0.589467 1.0000\n O O30 1.0 0.761425 0.596092 0.9105330000000004 1.0000\n O O31 1.0 0.7385750000000001 0.596092 0.410533 1.0000\n O O32 1.0 0.238575 0.40390800000000004 0.08946700000000005 1.0000\n O O33 1.0 0.949547 0.52268 0.656938 1.0000\n O O34 1.0 0.44954700000000014 0.47732 0.843062 1.0000\n O O35 1.0 0.050453 0.47732 0.343062 1.0000\n O O36 1.0 0.550453 0.52268 0.156938 1.0000\n Lu Lu1 1.0 0.5087891330000001 0.24140490699999997 0.5522519450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7460289d-29e3-4b36-b81b-a9962e95c5c9", "mp_id": "mp-1196507", "action_prompt": "Insert a Pm atom in the line between atoms at indices 71 and 68, and the inserted atom must be 5.66 angstrom from atom at 71 in the cif file.", "input": "data_image0\n_chemical_formula_structural K36Fe8O32\n_chemical_formula_sum \"K36 Fe8 O32\"\n_cell_length_a 10.56596146\n_cell_length_b 10.56596146\n_cell_length_c 13.58791175\n_cell_angle_alpha 87.37090795\n_cell_angle_beta 87.37090795\n_cell_angle_gamma 76.38071799000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.108355 0.712738 0.716869 1.0000\n K K2 1.0 0.287262 0.891645 0.7831309999999999 1.0000\n K K3 1.0 0.891645 0.287262 0.283131 1.0000\n K K4 1.0 0.7127379999999999 0.10835499999999999 0.216869 1.0000\n K K5 1.0 0.443775 0.556225 0.75 1.0000\n K K6 1.0 0.556225 0.4437749999999999 0.25 1.0000\n K K7 1.0 0.906754 0.398037 0.534597 1.0000\n K K8 1.0 0.601963 0.093246 0.965403 1.0000\n K K9 1.0 0.09324599999999998 0.601963 0.46540299999999996 1.0000\n K K10 1.0 0.3980370000000001 0.906754 0.034597 1.0000\n K K11 1.0 0.904178 0.68749 0.890289 1.0000\n K K12 1.0 0.31251 0.095822 0.609711 1.0000\n K K13 1.0 0.095822 0.31251 0.109711 1.0000\n K K14 1.0 0.68749 0.9041779999999999 0.390289 1.0000\n K K15 1.0 0.923476 0.9041709999999998 0.539146 1.0000\n K K16 1.0 0.09582900000000003 0.07652399999999998 0.960854 1.0000\n K K17 1.0 0.076524 0.09582900000000001 0.460854 1.0000\n K K18 1.0 0.904171 0.9234759999999999 0.039146 1.0000\n K K19 1.0 0.20062699999999997 0.389832 0.657955 1.0000\n K K20 1.0 0.610168 0.799373 0.8420449999999999 1.0000\n K K21 1.0 0.799373 0.610168 0.342045 1.0000\n K K22 1.0 0.38983199999999996 0.20062699999999997 0.157955 1.0000\n K K23 1.0 0.612633 0.579525 0.027869999999999995 1.0000\n K K24 1.0 0.420475 0.3873669999999999 0.47213 1.0000\n K K25 1.0 0.38736699999999996 0.420475 0.97213 1.0000\n K K26 1.0 0.579525 0.612633 0.52787 1.0000\n K K27 1.0 0.09412400000000001 0.401488 0.880063 1.0000\n K K28 1.0 0.598512 0.905876 0.6199369999999998 1.0000\n K K29 1.0 0.9058760000000002 0.598512 0.11993699999999999 1.0000\n K K30 1.0 0.40148799999999996 0.094124 0.380063 1.0000\n K K31 1.0 0.815076 0.38640700000000006 0.786473 1.0000\n K K32 1.0 0.613593 0.184924 0.713527 1.0000\n K K33 1.0 0.18492400000000003 0.613593 0.213527 1.0000\n K K34 1.0 0.386407 0.8150759999999999 0.286473 1.0000\n K K35 1.0 0.960605 0.039395 0.75 1.0000\n K K36 1.0 0.03939499999999999 0.960605 0.25 1.0000\n Fe Fe1 1.0 0.8243579999999999 0.661437 0.661285 1.0000\n Fe Fe2 1.0 0.338563 0.175642 0.8387149999999999 1.0000\n Fe Fe3 1.0 0.175642 0.338563 0.338715 1.0000\n Fe Fe4 1.0 0.661437 0.8243579999999999 0.161285 1.0000\n Fe Fe5 1.0 0.19847500000000007 0.726073 0.9807309999999999 1.0000\n Fe Fe6 1.0 0.273927 0.801525 0.519269 1.0000\n Fe Fe7 1.0 0.8015249999999999 0.273927 0.019269 1.0000\n Fe Fe8 1.0 0.7260729999999999 0.198475 0.480731 1.0000\n O O1 1.0 0.08947499999999997 0.83573 0.890787 1.0000\n O O2 1.0 0.16427 0.910525 0.609213 1.0000\n O O3 1.0 0.9105249999999999 0.16427 0.109213 1.0000\n O O4 1.0 0.83573 0.089475 0.390787 1.0000\n O O5 1.0 0.140756 0.571944 0.016527 1.0000\n O O6 1.0 0.42805599999999994 0.859244 0.483473 1.0000\n O O7 1.0 0.859244 0.428056 0.983473 1.0000\n O O8 1.0 0.571944 0.140756 0.516527 1.0000\n O O9 1.0 0.827382 0.181977 0.592379 1.0000\n O O10 1.0 0.8180229999999998 0.172618 0.9076209999999999 1.0000\n O O11 1.0 0.17261799999999997 0.818023 0.407621 1.0000\n O O12 1.0 0.18197700000000006 0.8273819999999998 0.092379 1.0000\n O O13 1.0 0.3123349999999999 0.628983 0.577882 1.0000\n O O14 1.0 0.371017 0.6876649999999999 0.922118 1.0000\n O O15 1.0 0.687665 0.3710169999999999 0.422118 1.0000\n O O16 1.0 0.628983 0.312335 0.07788199999999999 1.0000\n O O17 1.0 0.815475 0.691937 0.521465 1.0000\n O O18 1.0 0.3080629999999999 0.184525 0.978535 1.0000\n O O19 1.0 0.184525 0.30806299999999986 0.47853499999999993 1.0000\n O O20 1.0 0.6919370000000001 0.815475 0.021465 1.0000\n O O21 1.0 0.971672 0.531475 0.703361 1.0000\n O O22 1.0 0.46852499999999997 0.028328 0.796639 1.0000\n O O23 1.0 0.028328000000000006 0.46852499999999997 0.29663899999999993 1.0000\n O O24 1.0 0.531475 0.971672 0.203361 1.0000\n O O25 1.0 0.8329409999999998 0.819104 0.716694 1.0000\n O O26 1.0 0.18089599999999995 0.167059 0.783306 1.0000\n O O27 1.0 0.167059 0.180896 0.283306 1.0000\n O O28 1.0 0.819104 0.832941 0.216694 1.0000\n O O29 1.0 0.6697500000000001 0.6129419999999999 0.7088879999999999 1.0000\n O O30 1.0 0.387058 0.33025 0.791112 1.0000\n O O31 1.0 0.33024999999999993 0.387058 0.291112 1.0000\n O O32 1.0 0.612942 0.66975 0.208888 1.0000\n", "output": "data_image0\n_chemical_formula_structural K36Fe8O32Pm\n_chemical_formula_sum \"K36 Fe8 O32 Pm1\"\n_cell_length_a 10.56596146\n_cell_length_b 10.56596146\n_cell_length_c 13.58791175\n_cell_angle_alpha 87.37090795\n_cell_angle_beta 87.37090795\n_cell_angle_gamma 76.38071799000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.108355 0.712738 0.716869 1.0000\n K K2 1.0 0.287262 0.891645 0.7831309999999999 1.0000\n K K3 1.0 0.891645 0.287262 0.283131 1.0000\n K K4 1.0 0.7127379999999999 0.10835499999999999 0.216869 1.0000\n K K5 1.0 0.443775 0.556225 0.75 1.0000\n K K6 1.0 0.556225 0.4437749999999999 0.25 1.0000\n K K7 1.0 0.906754 0.398037 0.534597 1.0000\n K K8 1.0 0.601963 0.093246 0.965403 1.0000\n K K9 1.0 0.09324599999999998 0.601963 0.46540299999999996 1.0000\n K K10 1.0 0.3980370000000001 0.906754 0.034597 1.0000\n K K11 1.0 0.904178 0.68749 0.890289 1.0000\n K K12 1.0 0.31251 0.095822 0.609711 1.0000\n K K13 1.0 0.095822 0.31251 0.109711 1.0000\n K K14 1.0 0.68749 0.9041779999999999 0.390289 1.0000\n K K15 1.0 0.923476 0.9041709999999998 0.539146 1.0000\n K K16 1.0 0.09582900000000003 0.07652399999999998 0.960854 1.0000\n K K17 1.0 0.076524 0.09582900000000001 0.460854 1.0000\n K K18 1.0 0.904171 0.9234759999999999 0.039146 1.0000\n K K19 1.0 0.20062699999999997 0.389832 0.657955 1.0000\n K K20 1.0 0.610168 0.799373 0.8420449999999999 1.0000\n K K21 1.0 0.799373 0.610168 0.342045 1.0000\n K K22 1.0 0.38983199999999996 0.20062699999999997 0.157955 1.0000\n K K23 1.0 0.612633 0.579525 0.027869999999999995 1.0000\n K K24 1.0 0.420475 0.3873669999999999 0.47213 1.0000\n K K25 1.0 0.38736699999999996 0.420475 0.97213 1.0000\n K K26 1.0 0.579525 0.612633 0.52787 1.0000\n K K27 1.0 0.09412400000000001 0.401488 0.880063 1.0000\n K K28 1.0 0.598512 0.905876 0.6199369999999998 1.0000\n K K29 1.0 0.9058760000000002 0.598512 0.11993699999999999 1.0000\n K K30 1.0 0.40148799999999996 0.094124 0.380063 1.0000\n K K31 1.0 0.815076 0.38640700000000006 0.786473 1.0000\n K K32 1.0 0.613593 0.184924 0.713527 1.0000\n K K33 1.0 0.18492400000000003 0.613593 0.213527 1.0000\n K K34 1.0 0.386407 0.8150759999999999 0.286473 1.0000\n K K35 1.0 0.960605 0.039395 0.75 1.0000\n K K36 1.0 0.03939499999999999 0.960605 0.25 1.0000\n Fe Fe1 1.0 0.8243579999999999 0.661437 0.661285 1.0000\n Fe Fe2 1.0 0.338563 0.175642 0.8387149999999999 1.0000\n Fe Fe3 1.0 0.175642 0.338563 0.338715 1.0000\n Fe Fe4 1.0 0.661437 0.8243579999999999 0.161285 1.0000\n Fe Fe5 1.0 0.19847500000000007 0.726073 0.9807309999999999 1.0000\n Fe Fe6 1.0 0.273927 0.801525 0.519269 1.0000\n Fe Fe7 1.0 0.8015249999999999 0.273927 0.019269 1.0000\n Fe Fe8 1.0 0.7260729999999999 0.198475 0.480731 1.0000\n O O1 1.0 0.08947499999999997 0.83573 0.890787 1.0000\n O O2 1.0 0.16427 0.910525 0.609213 1.0000\n O O3 1.0 0.9105249999999999 0.16427 0.109213 1.0000\n O O4 1.0 0.83573 0.089475 0.390787 1.0000\n O O5 1.0 0.140756 0.571944 0.016527 1.0000\n O O6 1.0 0.42805599999999994 0.859244 0.483473 1.0000\n O O7 1.0 0.859244 0.428056 0.983473 1.0000\n O O8 1.0 0.571944 0.140756 0.516527 1.0000\n O O9 1.0 0.827382 0.181977 0.592379 1.0000\n O O10 1.0 0.8180229999999998 0.172618 0.9076209999999999 1.0000\n O O11 1.0 0.17261799999999997 0.818023 0.407621 1.0000\n O O12 1.0 0.18197700000000006 0.8273819999999998 0.092379 1.0000\n O O13 1.0 0.3123349999999999 0.628983 0.577882 1.0000\n O O14 1.0 0.371017 0.6876649999999999 0.922118 1.0000\n O O15 1.0 0.687665 0.3710169999999999 0.422118 1.0000\n O O16 1.0 0.628983 0.312335 0.07788199999999999 1.0000\n O O17 1.0 0.815475 0.691937 0.521465 1.0000\n O O18 1.0 0.3080629999999999 0.184525 0.978535 1.0000\n O O19 1.0 0.184525 0.30806299999999986 0.47853499999999993 1.0000\n O O20 1.0 0.6919370000000001 0.815475 0.021465 1.0000\n O O21 1.0 0.971672 0.531475 0.703361 1.0000\n O O22 1.0 0.46852499999999997 0.028328 0.796639 1.0000\n O O23 1.0 0.028328000000000006 0.46852499999999997 0.29663899999999993 1.0000\n O O24 1.0 0.531475 0.971672 0.203361 1.0000\n O O25 1.0 0.8329409999999998 0.819104 0.716694 1.0000\n O O26 1.0 0.18089599999999995 0.167059 0.783306 1.0000\n O O27 1.0 0.167059 0.180896 0.283306 1.0000\n O O28 1.0 0.819104 0.832941 0.216694 1.0000\n O O29 1.0 0.6697500000000001 0.6129419999999999 0.7088879999999999 1.0000\n O O30 1.0 0.387058 0.33025 0.791112 1.0000\n O O31 1.0 0.33024999999999993 0.387058 0.291112 1.0000\n O O32 1.0 0.612942 0.66975 0.208888 1.0000\n Pm Pm1 1.0 0.8306302209999997 0.8214147790000002 0.633194 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93ecb192-b974-4589-a041-6b392b3c09df", "mp_id": "mp-34376", "action_prompt": "Insert a Rb atom in the line between atoms at indices 7 and 0, and the inserted atom must be 1.89 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Cd2S8\n_chemical_formula_sum \"Tb4 Cd2 S8\"\n_cell_length_a 7.30690212\n_cell_length_b 7.30690212\n_cell_length_c 7.30690212\n_cell_angle_alpha 110.44193812999998\n_cell_angle_beta 110.44193812999998\n_cell_angle_gamma 107.54675677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7345709999999999 0.12499999999999996 0.10957100000000002 1.0000\n Tb Tb2 1.0 0.37499999999999994 0.26542899999999997 0.390429 1.0000\n Tb Tb3 1.0 0.01542899999999993 0.6249999999999997 0.8904290000000001 1.0000\n Tb Tb4 1.0 0.8749999999999999 0.9845709999999999 0.609571 1.0000\n Cd Cd1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Cd Cd2 1.0 0.25 0.75 0.49999999999999994 1.0000\n S S1 1.0 0.25004399999999993 0.9891789999999997 0.87429 1.0000\n S S2 1.0 0.49995599999999996 0.8742459999999997 0.23913400000000007 1.0000\n S S3 1.0 0.010820999999999916 0.8851119999999997 0.260866 1.0000\n S S4 1.0 0.624246 0.7499559999999996 0.739134 1.0000\n S S5 1.0 0.12575399999999995 0.3648879999999998 0.62571 1.0000\n S S6 1.0 0.635112 0.260821 0.760866 1.0000\n S S7 1.0 0.11488799999999995 0.3757539999999998 0.12571 1.0000\n S S8 1.0 0.739179 0.500044 0.37429000000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Cd2S8Rb\n_chemical_formula_sum \"Tb4 Cd2 S8 Rb1\"\n_cell_length_a 7.30690212\n_cell_length_b 7.30690212\n_cell_length_c 7.30690212\n_cell_angle_alpha 110.44193812999998\n_cell_angle_beta 110.44193812999998\n_cell_angle_gamma 107.54675677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7345709999999999 0.12499999999999996 0.10957100000000002 1.0000\n Tb Tb2 1.0 0.37499999999999994 0.26542899999999997 0.390429 1.0000\n Tb Tb3 1.0 0.01542899999999993 0.6249999999999997 0.8904290000000001 1.0000\n Tb Tb4 1.0 0.8749999999999999 0.9845709999999999 0.609571 1.0000\n Cd Cd1 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Cd Cd2 1.0 0.25 0.75 0.49999999999999994 1.0000\n S S1 1.0 0.25004399999999993 0.9891789999999997 0.87429 1.0000\n S S2 1.0 0.49995599999999996 0.8742459999999997 0.23913400000000007 1.0000\n S S3 1.0 0.010820999999999916 0.8851119999999997 0.260866 1.0000\n S S4 1.0 0.624246 0.7499559999999996 0.739134 1.0000\n S S5 1.0 0.12575399999999995 0.3648879999999998 0.62571 1.0000\n S S6 1.0 0.635112 0.260821 0.760866 1.0000\n S S7 1.0 0.11488799999999995 0.3757539999999998 0.12571 1.0000\n S S8 1.0 0.739179 0.500044 0.37429000000000007 1.0000\n Rb Rb1 1.0 0.5729212649999998 0.6412304939999998 0.19883990700000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84bbcd92-5645-4ec4-91d4-fbae40ee4ec8", "mp_id": "mp-765621", "action_prompt": "Insert a Er atom in the line between atoms at indices 0 and 20, and the inserted atom must be 5.75 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4F20\n_chemical_formula_sum \"V4 F20\"\n_cell_length_a 13.05659519\n_cell_length_b 5.37688666\n_cell_length_c 4.87872772\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.15526134 0.64345561 0.43845559999999995 1.0000\n V V2 1.0 0.34473866 0.35654439 0.9384556 1.0000\n V V3 1.0 0.65526134 0.85654439 0.5615444 1.0000\n V V4 1.0 0.84473866 0.14345561 0.06154439999999999 1.0000\n F F1 1.0 0.0806123 0.65060249 0.14727433999999998 1.0000\n F F2 1.0 0.08279521 0.84173418 0.63037505 1.0000\n F F3 1.0 0.10182157999999998 0.36675681 0.5558101 1.0000\n F F4 1.0 0.24748193 0.40542129000000005 0.22943797 1.0000\n F F5 1.0 0.24233419999999994 0.8639504800000001 0.32040125 1.0000\n F F6 1.0 0.2576658 0.13604952 0.8204012499999999 1.0000\n F F7 1.0 0.25251807 0.5945787100000001 0.72943797 1.0000\n F F8 1.0 0.3981784199999999 0.63324319 0.055810099999999994 1.0000\n F F9 1.0 0.41720479 0.15826582 0.13037505 1.0000\n F F10 1.0 0.4193877 0.3493975100000001 0.64727434 1.0000\n F F11 1.0 0.5806123 0.84939751 0.8527256599999999 1.0000\n F F12 1.0 0.58279521 0.6582658200000001 0.36962495 1.0000\n F F13 1.0 0.60182158 0.13324319 0.44418989999999997 1.0000\n F F14 1.0 0.74748193 0.09457871000000001 0.77056203 1.0000\n F F15 1.0 0.7423341999999999 0.63604952 0.67959875 1.0000\n F F16 1.0 0.7576658 0.3639504800000001 0.17959875 1.0000\n F F17 1.0 0.75251807 0.9054212900000002 0.27056202999999995 1.0000\n F F18 1.0 0.89817842 0.8667568100000002 0.9441898999999999 1.0000\n F F19 1.0 0.91720479 0.34173418 0.86962495 1.0000\n F F20 1.0 0.9193876999999999 0.15060249 0.35272565999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4F20Er\n_chemical_formula_sum \"V4 F20 Er1\"\n_cell_length_a 13.05659519\n_cell_length_b 5.37688666\n_cell_length_c 4.87872772\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.15526134 0.64345561 0.43845559999999995 1.0000\n V V2 1.0 0.34473866 0.35654439 0.9384556 1.0000\n V V3 1.0 0.65526134 0.85654439 0.5615444 1.0000\n V V4 1.0 0.84473866 0.14345561 0.06154439999999999 1.0000\n F F1 1.0 0.0806123 0.65060249 0.14727433999999998 1.0000\n F F2 1.0 0.08279521 0.84173418 0.63037505 1.0000\n F F3 1.0 0.10182157999999998 0.36675681 0.5558101 1.0000\n F F4 1.0 0.24748193 0.40542129000000005 0.22943797 1.0000\n F F5 1.0 0.24233419999999994 0.8639504800000001 0.32040125 1.0000\n F F6 1.0 0.2576658 0.13604952 0.8204012499999999 1.0000\n F F7 1.0 0.25251807 0.5945787100000001 0.72943797 1.0000\n F F8 1.0 0.3981784199999999 0.63324319 0.055810099999999994 1.0000\n F F9 1.0 0.41720479 0.15826582 0.13037505 1.0000\n F F10 1.0 0.4193877 0.3493975100000001 0.64727434 1.0000\n F F11 1.0 0.5806123 0.84939751 0.8527256599999999 1.0000\n F F12 1.0 0.58279521 0.6582658200000001 0.36962495 1.0000\n F F13 1.0 0.60182158 0.13324319 0.44418989999999997 1.0000\n F F14 1.0 0.74748193 0.09457871000000001 0.77056203 1.0000\n F F15 1.0 0.7423341999999999 0.63604952 0.67959875 1.0000\n F F16 1.0 0.7576658 0.3639504800000001 0.17959875 1.0000\n F F17 1.0 0.75251807 0.9054212900000002 0.27056202999999995 1.0000\n F F18 1.0 0.89817842 0.8667568100000002 0.9441898999999999 1.0000\n F F19 1.0 0.91720479 0.34173418 0.86962495 1.0000\n F F20 1.0 0.9193876999999999 0.15060249 0.35272565999999994 1.0000\n Er Er1 1.0 0.58648069906 0.8325948309600001 0.31723644245999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a13b349-3c0b-4393-babc-281e0f636437", "mp_id": "mp-1029491", "action_prompt": "Insert a S atom in the line between atoms at indices 1 and 4, and the inserted atom must be 0.77 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Co4N4\n_chemical_formula_sum \"Cs4 Co4 N4\"\n_cell_length_a 3.519496\n_cell_length_b 7.274685\n_cell_length_c 10.533203\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.045526999999999984 0.677541 1.0000\n Cs Cs2 1.0 0.25 0.454473 0.177541 1.0000\n Cs Cs3 1.0 0.75 0.954473 0.322459 1.0000\n Cs Cs4 1.0 0.75 0.545527 0.822459 1.0000\n Co Co1 1.0 0.25 0.601092 0.521451 1.0000\n Co Co2 1.0 0.25 0.898908 0.021451 1.0000\n Co Co3 1.0 0.75 0.398908 0.478549 1.0000\n Co Co4 1.0 0.75 0.101092 0.978549 1.0000\n N N1 1.0 0.25 0.150411 0.966997 1.0000\n N N2 1.0 0.25 0.349589 0.466997 1.0000\n N N3 1.0 0.75 0.849589 0.033003 1.0000\n N N4 1.0 0.75 0.6504109999999999 0.533003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Co4N4S\n_chemical_formula_sum \"Cs4 Co4 N4 S1\"\n_cell_length_a 3.519496\n_cell_length_b 7.274685\n_cell_length_c 10.533203\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.045526999999999984 0.677541 1.0000\n Cs Cs2 1.0 0.25 0.454473 0.177541 1.0000\n Cs Cs3 1.0 0.75 0.954473 0.322459 1.0000\n Cs Cs4 1.0 0.75 0.545527 0.822459 1.0000\n Co Co1 1.0 0.25 0.601092 0.521451 1.0000\n Co Co2 1.0 0.25 0.898908 0.021451 1.0000\n Co Co3 1.0 0.75 0.398908 0.478549 1.0000\n Co Co4 1.0 0.75 0.101092 0.978549 1.0000\n N N1 1.0 0.25 0.150411 0.966997 1.0000\n N N2 1.0 0.25 0.349589 0.466997 1.0000\n N N3 1.0 0.75 0.849589 0.033003 1.0000\n N N4 1.0 0.75 0.6504109999999999 0.533003 1.0000\n S S1 1.0 0.25 0.484529895 0.24804254999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecb3e6f2-e7ed-4849-a288-e45ffc4115d7", "mp_id": "mp-1195683", "action_prompt": "Insert a Ir atom in the line between atoms at indices 44 and 46, and the inserted atom must be 2.50 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Lu2H8C8O28\n_chemical_formula_sum \"Na10 Lu2 H8 C8 O28\"\n_cell_length_a 7.645634\n_cell_length_b 7.645634\n_cell_length_c 11.670033\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Na Na2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na3 1.0 0.31866 0.823807 0.7077580000000001 1.0000\n Na Na4 1.0 0.81866 0.676193 0.792242 1.0000\n Na Na5 1.0 0.68134 0.17619299999999996 0.7077580000000001 1.0000\n Na Na6 1.0 0.18133999999999992 0.323807 0.792242 1.0000\n Na Na7 1.0 0.823807 0.68134 0.29224200000000006 1.0000\n Na Na8 1.0 0.676193 0.18133999999999992 0.207758 1.0000\n Na Na9 1.0 0.17619299999999996 0.31866 0.29224200000000006 1.0000\n Na Na10 1.0 0.323807 0.81866 0.207758 1.0000\n Lu Lu1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Lu Lu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.579007 0.934845 0.8829710000000002 1.0000\n H H2 1.0 0.07900699999999995 0.565155 0.617029 1.0000\n H H3 1.0 0.420993 0.065155 0.8829710000000002 1.0000\n H H4 1.0 0.920993 0.43484499999999987 0.617029 1.0000\n H H5 1.0 0.934845 0.420993 0.117029 1.0000\n H H6 1.0 0.565155 0.920993 0.382971 1.0000\n H H7 1.0 0.065155 0.579007 0.117029 1.0000\n H H8 1.0 0.43484499999999987 0.07900699999999995 0.382971 1.0000\n C C1 1.0 0.31990999999999986 0.21575399999999992 0.578072 1.0000\n C C2 1.0 0.81991 0.28424599999999983 0.921928 1.0000\n C C3 1.0 0.68009 0.7842459999999997 0.578072 1.0000\n C C4 1.0 0.18008999999999992 0.7157539999999997 0.921928 1.0000\n C C5 1.0 0.21575399999999992 0.68009 0.4219280000000001 1.0000\n C C6 1.0 0.28424599999999983 0.18008999999999992 0.078072 1.0000\n C C7 1.0 0.7842459999999997 0.31990999999999986 0.4219280000000001 1.0000\n C C8 1.0 0.7157539999999997 0.81991 0.078072 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.8308 1.0000\n O O2 1.0 0.0 0.4999999999999998 0.6692 1.0000\n O O3 1.0 0.0 0.4999999999999998 0.1692 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.33080000000000004 1.0000\n O O5 1.0 0.2488579999999999 0.664417 0.532868 1.0000\n O O6 1.0 0.748858 0.835583 0.9671320000000001 1.0000\n O O7 1.0 0.751142 0.335583 0.532868 1.0000\n O O8 1.0 0.251142 0.164417 0.9671320000000001 1.0000\n O O9 1.0 0.664417 0.751142 0.46713200000000016 1.0000\n O O10 1.0 0.835583 0.251142 0.03286800000000001 1.0000\n O O11 1.0 0.335583 0.2488579999999999 0.46713200000000016 1.0000\n O O12 1.0 0.164417 0.748858 0.03286800000000001 1.0000\n O O13 1.0 0.406503 0.3234509999999998 0.645727 1.0000\n O O14 1.0 0.906503 0.176549 0.8542730000000002 1.0000\n O O15 1.0 0.593497 0.6765489999999997 0.645727 1.0000\n O O16 1.0 0.093497 0.823451 0.8542730000000002 1.0000\n O O17 1.0 0.3234509999999998 0.593497 0.354273 1.0000\n O O18 1.0 0.176549 0.093497 0.145727 1.0000\n O O19 1.0 0.6765489999999997 0.406503 0.354273 1.0000\n O O20 1.0 0.823451 0.906503 0.145727 1.0000\n O O21 1.0 0.227346 0.092241 0.617649 1.0000\n O O22 1.0 0.7273459999999997 0.407759 0.8823510000000001 1.0000\n O O23 1.0 0.7726539999999996 0.9077589999999996 0.617649 1.0000\n O O24 1.0 0.27265399999999984 0.592241 0.8823510000000001 1.0000\n O O25 1.0 0.092241 0.7726539999999996 0.382351 1.0000\n O O26 1.0 0.407759 0.27265399999999984 0.11764900000000002 1.0000\n O O27 1.0 0.9077589999999996 0.227346 0.382351 1.0000\n O O28 1.0 0.592241 0.7273459999999997 0.11764900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Lu2H8C8O28Ir\n_chemical_formula_sum \"Na10 Lu2 H8 C8 O28 Ir1\"\n_cell_length_a 7.645634\n_cell_length_b 7.645634\n_cell_length_c 11.670033\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Na Na2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na3 1.0 0.31866 0.823807 0.7077580000000001 1.0000\n Na Na4 1.0 0.81866 0.676193 0.792242 1.0000\n Na Na5 1.0 0.68134 0.17619299999999996 0.7077580000000001 1.0000\n Na Na6 1.0 0.18133999999999992 0.323807 0.792242 1.0000\n Na Na7 1.0 0.823807 0.68134 0.29224200000000006 1.0000\n Na Na8 1.0 0.676193 0.18133999999999992 0.207758 1.0000\n Na Na9 1.0 0.17619299999999996 0.31866 0.29224200000000006 1.0000\n Na Na10 1.0 0.323807 0.81866 0.207758 1.0000\n Lu Lu1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Lu Lu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.579007 0.934845 0.8829710000000002 1.0000\n H H2 1.0 0.07900699999999995 0.565155 0.617029 1.0000\n H H3 1.0 0.420993 0.065155 0.8829710000000002 1.0000\n H H4 1.0 0.920993 0.43484499999999987 0.617029 1.0000\n H H5 1.0 0.934845 0.420993 0.117029 1.0000\n H H6 1.0 0.565155 0.920993 0.382971 1.0000\n H H7 1.0 0.065155 0.579007 0.117029 1.0000\n H H8 1.0 0.43484499999999987 0.07900699999999995 0.382971 1.0000\n C C1 1.0 0.31990999999999986 0.21575399999999992 0.578072 1.0000\n C C2 1.0 0.81991 0.28424599999999983 0.921928 1.0000\n C C3 1.0 0.68009 0.7842459999999997 0.578072 1.0000\n C C4 1.0 0.18008999999999992 0.7157539999999997 0.921928 1.0000\n C C5 1.0 0.21575399999999992 0.68009 0.4219280000000001 1.0000\n C C6 1.0 0.28424599999999983 0.18008999999999992 0.078072 1.0000\n C C7 1.0 0.7842459999999997 0.31990999999999986 0.4219280000000001 1.0000\n C C8 1.0 0.7157539999999997 0.81991 0.078072 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.8308 1.0000\n O O2 1.0 0.0 0.4999999999999998 0.6692 1.0000\n O O3 1.0 0.0 0.4999999999999998 0.1692 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.33080000000000004 1.0000\n O O5 1.0 0.2488579999999999 0.664417 0.532868 1.0000\n O O6 1.0 0.748858 0.835583 0.9671320000000001 1.0000\n O O7 1.0 0.751142 0.335583 0.532868 1.0000\n O O8 1.0 0.251142 0.164417 0.9671320000000001 1.0000\n O O9 1.0 0.664417 0.751142 0.46713200000000016 1.0000\n O O10 1.0 0.835583 0.251142 0.03286800000000001 1.0000\n O O11 1.0 0.335583 0.2488579999999999 0.46713200000000016 1.0000\n O O12 1.0 0.164417 0.748858 0.03286800000000001 1.0000\n O O13 1.0 0.406503 0.3234509999999998 0.645727 1.0000\n O O14 1.0 0.906503 0.176549 0.8542730000000002 1.0000\n O O15 1.0 0.593497 0.6765489999999997 0.645727 1.0000\n O O16 1.0 0.093497 0.823451 0.8542730000000002 1.0000\n O O17 1.0 0.3234509999999998 0.593497 0.354273 1.0000\n O O18 1.0 0.176549 0.093497 0.145727 1.0000\n O O19 1.0 0.6765489999999997 0.406503 0.354273 1.0000\n O O20 1.0 0.823451 0.906503 0.145727 1.0000\n O O21 1.0 0.227346 0.092241 0.617649 1.0000\n O O22 1.0 0.7273459999999997 0.407759 0.8823510000000001 1.0000\n O O23 1.0 0.7726539999999996 0.9077589999999996 0.617649 1.0000\n O O24 1.0 0.27265399999999984 0.592241 0.8823510000000001 1.0000\n O O25 1.0 0.092241 0.7726539999999996 0.382351 1.0000\n O O26 1.0 0.407759 0.27265399999999984 0.11764900000000002 1.0000\n O O27 1.0 0.9077589999999996 0.227346 0.382351 1.0000\n O O28 1.0 0.592241 0.7273459999999997 0.11764900000000002 1.0000\n Ir Ir1 1.0 0.6126382619999998 0.44034891400000004 0.354273 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e934345-7526-42c5-aec1-ecbd87fd3258", "mp_id": "mp-753328", "action_prompt": "Insert a Tb atom in the line between atoms at indices 1 and 8, and the inserted atom must be 2.49 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Mn3Co2O10\n_chemical_formula_sum \"Li5 Mn3 Co2 O10\"\n_cell_length_a 5.239821\n_cell_length_b 5.25062861\n_cell_length_c 7.71986622\n_cell_angle_alpha 104.54293437\n_cell_angle_beta 107.95901249\n_cell_angle_gamma 99.37397549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09025399999999983 0.7842940000000002 0.5883439999999996 1.0000\n Li Li2 1.0 0.720695 0.6055560000000001 0.217741 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999998 1.0000\n Li Li4 1.0 0.27930500000000014 0.394444 0.782259 1.0000\n Li Li5 1.0 0.909746 0.215706 0.411656 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn2 1.0 0.10701999999999998 0.304477 0.10374399999999996 1.0000\n Mn Mn3 1.0 0.89298 0.6955230000000001 0.896256 1.0000\n Co Co1 1.0 0.292865 0.905885 0.314987 1.0000\n Co Co2 1.0 0.7071349999999997 0.09411499999999984 0.6850129999999996 1.0000\n O O1 1.0 0.906558 0.927503 0.144979 1.0000\n O O2 1.0 0.28386 0.683055 0.04776299999999999 1.0000\n O O3 1.0 0.688721 0.868574 0.45672799999999986 1.0000\n O O4 1.0 0.5270119999999999 0.7606949999999999 0.7709159999999997 1.0000\n O O5 1.0 0.11067400000000001 0.54453 0.337022 1.0000\n O O6 1.0 0.8893260000000001 0.45546999999999993 0.6629779999999997 1.0000\n O O7 1.0 0.472988 0.23930499999999993 0.22908399999999993 1.0000\n O O8 1.0 0.311279 0.13142600000000002 0.543272 1.0000\n O O9 1.0 0.7161399999999999 0.3169449999999997 0.9522369999999997 1.0000\n O O10 1.0 0.09344199999999975 0.07249699999999985 0.8550209999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Mn3Co2O10Tb\n_chemical_formula_sum \"Li5 Mn3 Co2 O10 Tb1\"\n_cell_length_a 5.239821\n_cell_length_b 5.25062861\n_cell_length_c 7.71986622\n_cell_angle_alpha 104.54293437\n_cell_angle_beta 107.95901249\n_cell_angle_gamma 99.37397549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09025399999999983 0.7842940000000002 0.5883439999999996 1.0000\n Li Li2 1.0 0.720695 0.6055560000000001 0.217741 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999998 1.0000\n Li Li4 1.0 0.27930500000000014 0.394444 0.782259 1.0000\n Li Li5 1.0 0.909746 0.215706 0.411656 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn2 1.0 0.10701999999999998 0.304477 0.10374399999999996 1.0000\n Mn Mn3 1.0 0.89298 0.6955230000000001 0.896256 1.0000\n Co Co1 1.0 0.292865 0.905885 0.314987 1.0000\n Co Co2 1.0 0.7071349999999997 0.09411499999999984 0.6850129999999996 1.0000\n O O1 1.0 0.906558 0.927503 0.144979 1.0000\n O O2 1.0 0.28386 0.683055 0.04776299999999999 1.0000\n O O3 1.0 0.688721 0.868574 0.45672799999999986 1.0000\n O O4 1.0 0.5270119999999999 0.7606949999999999 0.7709159999999997 1.0000\n O O5 1.0 0.11067400000000001 0.54453 0.337022 1.0000\n O O6 1.0 0.8893260000000001 0.45546999999999993 0.6629779999999997 1.0000\n O O7 1.0 0.472988 0.23930499999999993 0.22908399999999993 1.0000\n O O8 1.0 0.311279 0.13142600000000002 0.543272 1.0000\n O O9 1.0 0.7161399999999999 0.3169449999999997 0.9522369999999997 1.0000\n O O10 1.0 0.09344199999999975 0.07249699999999985 0.8550209999999997 1.0000\n Tb Tb1 1.0 0.37800317 0.846119529 0.295635046 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cc20c03-61b7-4993-a469-1864fc9a1af3", "mp_id": "mp-19414", "action_prompt": "Insert a Ba atom in the line between atoms at indices 1 and 11, and the inserted atom must be 2.17 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Cr2O8\n_chemical_formula_sum \"K6 Cr2 O8\"\n_cell_length_a 6.14423983\n_cell_length_b 8.50865562\n_cell_length_c 6.14424008\n_cell_angle_alpha 89.99999225\n_cell_angle_beta 89.99999519\n_cell_angle_gamma 89.99998945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 8.61612838498099e-24 0.250026 0.49999999999999994 1.0000\n K K2 1.0 0.4999999999999999 0.749974 0.0 1.0000\n K K3 1.0 0.4999999999999999 0.250026 0.0 1.0000\n K K4 1.0 3.446451353992396e-23 0.749974 0.49999999999999994 1.0000\n K K5 1.0 1.723225676996198e-23 0.4999999999999999 0.0 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.33111399999999996 0.608446 0.668886 1.0000\n O O2 1.0 0.831127 0.10845 0.168873 1.0000\n O O3 1.0 0.831127 0.89155 0.831127 1.0000\n O O4 1.0 0.33111399999999996 0.391554 0.331114 1.0000\n O O5 1.0 0.6688859999999999 0.391554 0.668886 1.0000\n O O6 1.0 0.168873 0.89155 0.168873 1.0000\n O O7 1.0 0.168873 0.10845 0.831127 1.0000\n O O8 1.0 0.6688859999999999 0.608446 0.331114 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Cr2O8Ba\n_chemical_formula_sum \"K6 Cr2 O8 Ba1\"\n_cell_length_a 6.14423983\n_cell_length_b 8.50865562\n_cell_length_c 6.14424008\n_cell_angle_alpha 89.99999225\n_cell_angle_beta 89.99999519\n_cell_angle_gamma 89.99998945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 8.61612838498099e-24 0.250026 0.49999999999999994 1.0000\n K K2 1.0 0.4999999999999999 0.749974 0.0 1.0000\n K K3 1.0 0.4999999999999999 0.250026 0.0 1.0000\n K K4 1.0 3.446451353992396e-23 0.749974 0.49999999999999994 1.0000\n K K5 1.0 1.723225676996198e-23 0.4999999999999999 0.0 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.33111399999999996 0.608446 0.668886 1.0000\n O O2 1.0 0.831127 0.10845 0.168873 1.0000\n O O3 1.0 0.831127 0.89155 0.831127 1.0000\n O O4 1.0 0.33111399999999996 0.391554 0.331114 1.0000\n O O5 1.0 0.6688859999999999 0.391554 0.668886 1.0000\n O O6 1.0 0.168873 0.89155 0.168873 1.0000\n O O7 1.0 0.168873 0.10845 0.831127 1.0000\n O O8 1.0 0.6688859999999999 0.608446 0.331114 1.0000\n Ba Ba1 1.0 0.40373497999999997 0.5456746000000001 0.18873497999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1eabd1e6-f05f-44e0-ba82-0b062d3d3dcc", "mp_id": "mp-760060", "action_prompt": "Insert a Ru atom in the line between atoms at indices 54 and 34, and the inserted atom must be 1.70 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8S16O64\n_chemical_formula_sum \"Sb8 S16 O64\"\n_cell_length_a 9.379545\n_cell_length_b 9.548574\n_cell_length_c 14.133053\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.8979790000000001 0.8586970000000002 0.12523 1.0000\n Sb Sb2 1.0 0.602021 0.8586970000000002 0.62523 1.0000\n Sb Sb3 1.0 0.397979 0.641303 0.12523 1.0000\n Sb Sb4 1.0 0.102021 0.641303 0.62523 1.0000\n Sb Sb5 1.0 0.8979790000000001 0.358697 0.37477 1.0000\n Sb Sb6 1.0 0.602021 0.358697 0.87477 1.0000\n Sb Sb7 1.0 0.397979 0.141303 0.37477 1.0000\n Sb Sb8 1.0 0.102021 0.141303 0.87477 1.0000\n S S1 1.0 0.93228 0.9262009999999999 0.7243429999999997 1.0000\n S S2 1.0 0.56772 0.9262009999999999 0.22434299999999993 1.0000\n S S3 1.0 0.06772 0.573799 0.22434299999999993 1.0000\n S S4 1.0 0.43228 0.573799 0.7243429999999997 1.0000\n S S5 1.0 0.56772 0.42620099999999994 0.275657 1.0000\n S S6 1.0 0.93228 0.42620099999999994 0.775657 1.0000\n S S7 1.0 0.43228 0.073799 0.775657 1.0000\n S S8 1.0 0.06772 0.073799 0.275657 1.0000\n S S9 1.0 0.311969 0.838845 0.48686599999999997 1.0000\n S S10 1.0 0.188031 0.838845 0.9868659999999997 1.0000\n S S11 1.0 0.8119689999999999 0.661155 0.48686599999999997 1.0000\n S S12 1.0 0.688031 0.661155 0.9868659999999997 1.0000\n S S13 1.0 0.311969 0.338845 0.013134 1.0000\n S S14 1.0 0.188031 0.338845 0.513134 1.0000\n S S15 1.0 0.8119689999999999 0.161155 0.013134 1.0000\n S S16 1.0 0.688031 0.161155 0.513134 1.0000\n O O1 1.0 0.30535 0.996876 0.47808499999999987 1.0000\n O O2 1.0 0.19465 0.996876 0.978085 1.0000\n O O3 1.0 0.007216 0.9868850000000001 0.34758799999999984 1.0000\n O O4 1.0 0.492784 0.9868850000000001 0.8475879999999997 1.0000\n O O5 1.0 0.534459 0.9755540000000001 0.325219 1.0000\n O O6 1.0 0.9655409999999999 0.9755540000000001 0.825219 1.0000\n O O7 1.0 0.770423 0.9197949999999999 0.725338 1.0000\n O O8 1.0 0.729577 0.9197949999999999 0.225338 1.0000\n O O9 1.0 0.27016599999999996 0.81314 0.078837 1.0000\n O O10 1.0 0.229834 0.81314 0.578837 1.0000\n O O11 1.0 0.033875 0.799181 0.008618 1.0000\n O O12 1.0 0.466125 0.799181 0.508618 1.0000\n O O13 1.0 0.984501 0.774727 0.722215 1.0000\n O O14 1.0 0.515499 0.774727 0.2222149999999999 1.0000\n O O15 1.0 0.259283 0.763005 0.407165 1.0000\n O O16 1.0 0.240717 0.763005 0.907165 1.0000\n O O17 1.0 0.759283 0.736995 0.407165 1.0000\n O O18 1.0 0.740717 0.736995 0.907165 1.0000\n O O19 1.0 0.015498999999999999 0.725273 0.2222149999999999 1.0000\n O O20 1.0 0.484501 0.725273 0.722215 1.0000\n O O21 1.0 0.9661250000000001 0.700819 0.508618 1.0000\n O O22 1.0 0.533875 0.700819 0.008618 1.0000\n O O23 1.0 0.770166 0.68686 0.078837 1.0000\n O O24 1.0 0.729834 0.68686 0.578837 1.0000\n O O25 1.0 0.229577 0.580205 0.225338 1.0000\n O O26 1.0 0.270423 0.580205 0.725338 1.0000\n O O27 1.0 0.465541 0.524446 0.825219 1.0000\n O O28 1.0 0.034459 0.524446 0.325219 1.0000\n O O29 1.0 0.507216 0.513115 0.34758799999999984 1.0000\n O O30 1.0 0.992784 0.513115 0.8475879999999997 1.0000\n O O31 1.0 0.80535 0.503124 0.47808499999999987 1.0000\n O O32 1.0 0.69465 0.503124 0.978085 1.0000\n O O33 1.0 0.30535 0.496876 0.021915 1.0000\n O O34 1.0 0.19465 0.496876 0.521915 1.0000\n O O35 1.0 0.492784 0.486885 0.652412 1.0000\n O O36 1.0 0.007216 0.486885 0.152412 1.0000\n O O37 1.0 0.534459 0.4755539999999999 0.174781 1.0000\n O O38 1.0 0.9655409999999999 0.4755539999999999 0.674781 1.0000\n O O39 1.0 0.729577 0.419795 0.274662 1.0000\n O O40 1.0 0.770423 0.419795 0.7746619999999997 1.0000\n O O41 1.0 0.27016599999999996 0.31314 0.42116299999999984 1.0000\n O O42 1.0 0.229834 0.31314 0.9211629999999996 1.0000\n O O43 1.0 0.466125 0.299181 0.991382 1.0000\n O O44 1.0 0.033875 0.299181 0.491382 1.0000\n O O45 1.0 0.515499 0.274727 0.277785 1.0000\n O O46 1.0 0.984501 0.274727 0.7777849999999997 1.0000\n O O47 1.0 0.259283 0.263005 0.092835 1.0000\n O O48 1.0 0.240717 0.263005 0.5928349999999999 1.0000\n O O49 1.0 0.759283 0.236995 0.092835 1.0000\n O O50 1.0 0.740717 0.236995 0.5928349999999999 1.0000\n O O51 1.0 0.484501 0.22527300000000003 0.7777849999999997 1.0000\n O O52 1.0 0.015498999999999999 0.22527300000000003 0.277785 1.0000\n O O53 1.0 0.533875 0.200819 0.491382 1.0000\n O O54 1.0 0.9661250000000001 0.200819 0.991382 1.0000\n O O55 1.0 0.770166 0.18686 0.42116299999999984 1.0000\n O O56 1.0 0.729834 0.18686 0.9211629999999996 1.0000\n O O57 1.0 0.270423 0.080205 0.7746619999999997 1.0000\n O O58 1.0 0.229577 0.080205 0.274662 1.0000\n O O59 1.0 0.465541 0.024446 0.674781 1.0000\n O O60 1.0 0.034459 0.024446 0.174781 1.0000\n O O61 1.0 0.992784 0.013115 0.652412 1.0000\n O O62 1.0 0.507216 0.013115 0.152412 1.0000\n O O63 1.0 0.80535 0.003124 0.021915 1.0000\n O O64 1.0 0.69465 0.003124 0.521915 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8S16O64Ru\n_chemical_formula_sum \"Sb8 S16 O64 Ru1\"\n_cell_length_a 9.379545\n_cell_length_b 9.548574\n_cell_length_c 14.133053\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.8979790000000001 0.8586970000000002 0.12523 1.0000\n Sb Sb2 1.0 0.602021 0.8586970000000002 0.62523 1.0000\n Sb Sb3 1.0 0.397979 0.641303 0.12523 1.0000\n Sb Sb4 1.0 0.102021 0.641303 0.62523 1.0000\n Sb Sb5 1.0 0.8979790000000001 0.358697 0.37477 1.0000\n Sb Sb6 1.0 0.602021 0.358697 0.87477 1.0000\n Sb Sb7 1.0 0.397979 0.141303 0.37477 1.0000\n Sb Sb8 1.0 0.102021 0.141303 0.87477 1.0000\n S S1 1.0 0.93228 0.9262009999999999 0.7243429999999997 1.0000\n S S2 1.0 0.56772 0.9262009999999999 0.22434299999999993 1.0000\n S S3 1.0 0.06772 0.573799 0.22434299999999993 1.0000\n S S4 1.0 0.43228 0.573799 0.7243429999999997 1.0000\n S S5 1.0 0.56772 0.42620099999999994 0.275657 1.0000\n S S6 1.0 0.93228 0.42620099999999994 0.775657 1.0000\n S S7 1.0 0.43228 0.073799 0.775657 1.0000\n S S8 1.0 0.06772 0.073799 0.275657 1.0000\n S S9 1.0 0.311969 0.838845 0.48686599999999997 1.0000\n S S10 1.0 0.188031 0.838845 0.9868659999999997 1.0000\n S S11 1.0 0.8119689999999999 0.661155 0.48686599999999997 1.0000\n S S12 1.0 0.688031 0.661155 0.9868659999999997 1.0000\n S S13 1.0 0.311969 0.338845 0.013134 1.0000\n S S14 1.0 0.188031 0.338845 0.513134 1.0000\n S S15 1.0 0.8119689999999999 0.161155 0.013134 1.0000\n S S16 1.0 0.688031 0.161155 0.513134 1.0000\n O O1 1.0 0.30535 0.996876 0.47808499999999987 1.0000\n O O2 1.0 0.19465 0.996876 0.978085 1.0000\n O O3 1.0 0.007216 0.9868850000000001 0.34758799999999984 1.0000\n O O4 1.0 0.492784 0.9868850000000001 0.8475879999999997 1.0000\n O O5 1.0 0.534459 0.9755540000000001 0.325219 1.0000\n O O6 1.0 0.9655409999999999 0.9755540000000001 0.825219 1.0000\n O O7 1.0 0.770423 0.9197949999999999 0.725338 1.0000\n O O8 1.0 0.729577 0.9197949999999999 0.225338 1.0000\n O O9 1.0 0.27016599999999996 0.81314 0.078837 1.0000\n O O10 1.0 0.229834 0.81314 0.578837 1.0000\n O O11 1.0 0.033875 0.799181 0.008618 1.0000\n O O12 1.0 0.466125 0.799181 0.508618 1.0000\n O O13 1.0 0.984501 0.774727 0.722215 1.0000\n O O14 1.0 0.515499 0.774727 0.2222149999999999 1.0000\n O O15 1.0 0.259283 0.763005 0.407165 1.0000\n O O16 1.0 0.240717 0.763005 0.907165 1.0000\n O O17 1.0 0.759283 0.736995 0.407165 1.0000\n O O18 1.0 0.740717 0.736995 0.907165 1.0000\n O O19 1.0 0.015498999999999999 0.725273 0.2222149999999999 1.0000\n O O20 1.0 0.484501 0.725273 0.722215 1.0000\n O O21 1.0 0.9661250000000001 0.700819 0.508618 1.0000\n O O22 1.0 0.533875 0.700819 0.008618 1.0000\n O O23 1.0 0.770166 0.68686 0.078837 1.0000\n O O24 1.0 0.729834 0.68686 0.578837 1.0000\n O O25 1.0 0.229577 0.580205 0.225338 1.0000\n O O26 1.0 0.270423 0.580205 0.725338 1.0000\n O O27 1.0 0.465541 0.524446 0.825219 1.0000\n O O28 1.0 0.034459 0.524446 0.325219 1.0000\n O O29 1.0 0.507216 0.513115 0.34758799999999984 1.0000\n O O30 1.0 0.992784 0.513115 0.8475879999999997 1.0000\n O O31 1.0 0.80535 0.503124 0.47808499999999987 1.0000\n O O32 1.0 0.69465 0.503124 0.978085 1.0000\n O O33 1.0 0.30535 0.496876 0.021915 1.0000\n O O34 1.0 0.19465 0.496876 0.521915 1.0000\n O O35 1.0 0.492784 0.486885 0.652412 1.0000\n O O36 1.0 0.007216 0.486885 0.152412 1.0000\n O O37 1.0 0.534459 0.4755539999999999 0.174781 1.0000\n O O38 1.0 0.9655409999999999 0.4755539999999999 0.674781 1.0000\n O O39 1.0 0.729577 0.419795 0.274662 1.0000\n O O40 1.0 0.770423 0.419795 0.7746619999999997 1.0000\n O O41 1.0 0.27016599999999996 0.31314 0.42116299999999984 1.0000\n O O42 1.0 0.229834 0.31314 0.9211629999999996 1.0000\n O O43 1.0 0.466125 0.299181 0.991382 1.0000\n O O44 1.0 0.033875 0.299181 0.491382 1.0000\n O O45 1.0 0.515499 0.274727 0.277785 1.0000\n O O46 1.0 0.984501 0.274727 0.7777849999999997 1.0000\n O O47 1.0 0.259283 0.263005 0.092835 1.0000\n O O48 1.0 0.240717 0.263005 0.5928349999999999 1.0000\n O O49 1.0 0.759283 0.236995 0.092835 1.0000\n O O50 1.0 0.740717 0.236995 0.5928349999999999 1.0000\n O O51 1.0 0.484501 0.22527300000000003 0.7777849999999997 1.0000\n O O52 1.0 0.015498999999999999 0.22527300000000003 0.277785 1.0000\n O O53 1.0 0.533875 0.200819 0.491382 1.0000\n O O54 1.0 0.9661250000000001 0.200819 0.991382 1.0000\n O O55 1.0 0.770166 0.18686 0.42116299999999984 1.0000\n O O56 1.0 0.729834 0.18686 0.9211629999999996 1.0000\n O O57 1.0 0.270423 0.080205 0.7746619999999997 1.0000\n O O58 1.0 0.229577 0.080205 0.274662 1.0000\n O O59 1.0 0.465541 0.024446 0.674781 1.0000\n O O60 1.0 0.034459 0.024446 0.174781 1.0000\n O O61 1.0 0.992784 0.013115 0.652412 1.0000\n O O62 1.0 0.507216 0.013115 0.152412 1.0000\n O O63 1.0 0.80535 0.003124 0.021915 1.0000\n O O64 1.0 0.69465 0.003124 0.521915 1.0000\n Ru Ru1 1.0 0.67728515 0.552269462 0.4001534779999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "939101cc-e09f-4096-b28d-fd9233c80348", "mp_id": "mp-760233", "action_prompt": "Insert a Si atom in the line between atoms at indices 28 and 3, and the inserted atom must be 1.92 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2CrNi3P6O24\n_chemical_formula_sum \"Mn2 Cr1 Ni3 P6 O24\"\n_cell_length_a 8.56250533\n_cell_length_b 8.56250533\n_cell_length_c 8.562505219999998\n_cell_angle_alpha 60.58376907\n_cell_angle_beta 60.58376907\n_cell_angle_gamma 60.5837645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001711 0.0017109999999999998 0.001711 1.0000\n Mn Mn2 1.0 0.5002589999999999 0.500259 0.500259 1.0000\n Cr Cr1 1.0 0.858179 0.8581789999999999 0.858179 1.0000\n Ni Ni1 1.0 0.14328700000000003 0.143287 0.143287 1.0000\n Ni Ni2 1.0 0.35775300000000004 0.35775299999999993 0.357753 1.0000\n Ni Ni3 1.0 0.6430020000000001 0.643002 0.643002 1.0000\n P P1 1.0 0.7502679999999999 0.043223000000000004 0.458618 1.0000\n P P2 1.0 0.04322300000000005 0.45861799999999997 0.750268 1.0000\n P P3 1.0 0.4586180000000004 0.7502679999999997 0.043223 1.0000\n P P4 1.0 0.5427960000000001 0.249463 0.955734 1.0000\n P P5 1.0 0.955733999999999 0.5427959999999997 0.249463 1.0000\n P P6 1.0 0.24946299999999996 0.9557340000000001 0.542796 1.0000\n O O1 1.0 0.3105760000000001 0.10905299999999998 0.513957 1.0000\n O O2 1.0 0.513957 0.31057599999999996 0.109053 1.0000\n O O3 1.0 0.9114240000000001 0.056817000000000006 0.26172 1.0000\n O O4 1.0 0.10905300000000016 0.5139569999999997 0.310576 1.0000\n O O5 1.0 0.8189459999999998 0.997311 0.6178540000000002 1.0000\n O O6 1.0 0.591379 0.24066699999999996 0.4514430000000001 1.0000\n O O7 1.0 0.05681699999999996 0.2617199999999999 0.9114240000000002 1.0000\n O O8 1.0 0.240667 0.451443 0.591379 1.0000\n O O9 1.0 0.389058 0.18581800000000004 0.986783 1.0000\n O O10 1.0 0.4514430000000001 0.5913789999999998 0.24066700000000005 1.0000\n O O11 1.0 0.7437110000000001 0.086071 0.934541 1.0000\n O O12 1.0 0.986783 0.389058 0.185818 1.0000\n O O13 1.0 0.9973110000000001 0.617854 0.818946 1.0000\n O O14 1.0 0.26172 0.911424 0.056817 1.0000\n O O15 1.0 0.5611789999999999 0.407678 0.754681 1.0000\n O O16 1.0 0.6178540000000001 0.818946 0.997311 1.0000\n O O17 1.0 0.754681 0.561179 0.407678 1.0000\n O O18 1.0 0.9345410000000002 0.7437109999999998 0.086071 1.0000\n O O19 1.0 0.4076780000000001 0.7546809999999999 0.561179 1.0000\n O O20 1.0 0.18581800000000018 0.9867829999999999 0.389058 1.0000\n O O21 1.0 0.8913890000000005 0.48971599999999965 0.683934 1.0000\n O O22 1.0 0.0860710000000001 0.9345410000000001 0.743711 1.0000\n O O23 1.0 0.4897160000000005 0.6839339999999997 0.891389 1.0000\n O O24 1.0 0.683934 0.891389 0.48971600000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2CrNi3P6O24Si\n_chemical_formula_sum \"Mn2 Cr1 Ni3 P6 O24 Si1\"\n_cell_length_a 8.56250533\n_cell_length_b 8.56250533\n_cell_length_c 8.562505219999998\n_cell_angle_alpha 60.58376907\n_cell_angle_beta 60.58376907\n_cell_angle_gamma 60.5837645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001711 0.0017109999999999998 0.001711 1.0000\n Mn Mn2 1.0 0.5002589999999999 0.500259 0.500259 1.0000\n Cr Cr1 1.0 0.858179 0.8581789999999999 0.858179 1.0000\n Ni Ni1 1.0 0.14328700000000003 0.143287 0.143287 1.0000\n Ni Ni2 1.0 0.35775300000000004 0.35775299999999993 0.357753 1.0000\n Ni Ni3 1.0 0.6430020000000001 0.643002 0.643002 1.0000\n P P1 1.0 0.7502679999999999 0.043223000000000004 0.458618 1.0000\n P P2 1.0 0.04322300000000005 0.45861799999999997 0.750268 1.0000\n P P3 1.0 0.4586180000000004 0.7502679999999997 0.043223 1.0000\n P P4 1.0 0.5427960000000001 0.249463 0.955734 1.0000\n P P5 1.0 0.955733999999999 0.5427959999999997 0.249463 1.0000\n P P6 1.0 0.24946299999999996 0.9557340000000001 0.542796 1.0000\n O O1 1.0 0.3105760000000001 0.10905299999999998 0.513957 1.0000\n O O2 1.0 0.513957 0.31057599999999996 0.109053 1.0000\n O O3 1.0 0.9114240000000001 0.056817000000000006 0.26172 1.0000\n O O4 1.0 0.10905300000000016 0.5139569999999997 0.310576 1.0000\n O O5 1.0 0.8189459999999998 0.997311 0.6178540000000002 1.0000\n O O6 1.0 0.591379 0.24066699999999996 0.4514430000000001 1.0000\n O O7 1.0 0.05681699999999996 0.2617199999999999 0.9114240000000002 1.0000\n O O8 1.0 0.240667 0.451443 0.591379 1.0000\n O O9 1.0 0.389058 0.18581800000000004 0.986783 1.0000\n O O10 1.0 0.4514430000000001 0.5913789999999998 0.24066700000000005 1.0000\n O O11 1.0 0.7437110000000001 0.086071 0.934541 1.0000\n O O12 1.0 0.986783 0.389058 0.185818 1.0000\n O O13 1.0 0.9973110000000001 0.617854 0.818946 1.0000\n O O14 1.0 0.26172 0.911424 0.056817 1.0000\n O O15 1.0 0.5611789999999999 0.407678 0.754681 1.0000\n O O16 1.0 0.6178540000000001 0.818946 0.997311 1.0000\n O O17 1.0 0.754681 0.561179 0.407678 1.0000\n O O18 1.0 0.9345410000000002 0.7437109999999998 0.086071 1.0000\n O O19 1.0 0.4076780000000001 0.7546809999999999 0.561179 1.0000\n O O20 1.0 0.18581800000000018 0.9867829999999999 0.389058 1.0000\n O O21 1.0 0.8913890000000005 0.48971599999999965 0.683934 1.0000\n O O22 1.0 0.0860710000000001 0.9345410000000001 0.743711 1.0000\n O O23 1.0 0.4897160000000005 0.6839339999999997 0.891389 1.0000\n O O24 1.0 0.683934 0.891389 0.48971600000000004 1.0000\n Si Si1 1.0 0.6262882600000002 0.47342168 0.35215588999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b5c15be-fd75-4e57-954b-1ce4c03684e1", "mp_id": "mp-2240560", "action_prompt": "Insert a Mn atom in the line between atoms at indices 3 and 9, and the inserted atom must be 1.74 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiCo2O6\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiCo2O6Mn\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6 Mn1\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n Mn Mn1 1.0 0.9026107465300003 0.65930876496 0.7050132179499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d185e17-63e0-485e-8f96-32fc727cf29e", "mp_id": "mp-818536", "action_prompt": "Insert a Pr atom in the line between atoms at indices 1 and 10, and the inserted atom must be 1.36 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Cr4O20\n_chemical_formula_sum \"Ce2 Cr4 O20\"\n_cell_length_a 10.921874\n_cell_length_b 5.937511\n_cell_length_c 6.68150127\n_cell_angle_alpha 89.38870777\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.757092 0.977765 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.242908 0.022235 1.0000\n Cr Cr1 1.0 0.551248 0.257752 0.737099 1.0000\n Cr Cr2 1.0 0.051248 0.742248 0.26290099999999994 1.0000\n Cr Cr3 1.0 0.448752 0.742248 0.26290099999999994 1.0000\n Cr Cr4 1.0 0.948752 0.257752 0.737099 1.0000\n O O1 1.0 0.380369 0.966884 0.14966699999999994 1.0000\n O O2 1.0 0.880369 0.033116 0.850333 1.0000\n O O3 1.0 0.619631 0.033116 0.850333 1.0000\n O O4 1.0 0.119631 0.966884 0.14966699999999994 1.0000\n O O5 1.0 0.899926 0.7382149999999998 0.2117449999999999 1.0000\n O O6 1.0 0.39992599999999995 0.261785 0.7882549999999999 1.0000\n O O7 1.0 0.10007399999999998 0.261785 0.7882549999999999 1.0000\n O O8 1.0 0.600074 0.7382149999999998 0.2117449999999999 1.0000\n O O9 1.0 0.428217 0.761584 0.49828999999999984 1.0000\n O O10 1.0 0.928217 0.238416 0.50171 1.0000\n O O11 1.0 0.571783 0.238416 0.50171 1.0000\n O O12 1.0 0.071783 0.761584 0.49828999999999984 1.0000\n O O13 1.0 0.383746 0.503592 0.17639999999999995 1.0000\n O O14 1.0 0.883746 0.496408 0.8235999999999997 1.0000\n O O15 1.0 0.616254 0.496408 0.8235999999999997 1.0000\n O O16 1.0 0.11625399999999998 0.503592 0.17639999999999995 1.0000\n O O17 1.0 0.7499999999999999 0.6918229999999999 0.6329819999999997 1.0000\n O O18 1.0 0.24999999999999994 0.308177 0.367018 1.0000\n O O19 1.0 0.24999999999999994 0.870866 0.884907 1.0000\n O O20 1.0 0.7499999999999999 0.129134 0.11509299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Cr4O20Pr\n_chemical_formula_sum \"Ce2 Cr4 O20 Pr1\"\n_cell_length_a 10.921874\n_cell_length_b 5.937511\n_cell_length_c 6.68150127\n_cell_angle_alpha 89.38870777\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.757092 0.977765 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.242908 0.022235 1.0000\n Cr Cr1 1.0 0.551248 0.257752 0.737099 1.0000\n Cr Cr2 1.0 0.051248 0.742248 0.26290099999999994 1.0000\n Cr Cr3 1.0 0.448752 0.742248 0.26290099999999994 1.0000\n Cr Cr4 1.0 0.948752 0.257752 0.737099 1.0000\n O O1 1.0 0.380369 0.966884 0.14966699999999994 1.0000\n O O2 1.0 0.880369 0.033116 0.850333 1.0000\n O O3 1.0 0.619631 0.033116 0.850333 1.0000\n O O4 1.0 0.119631 0.966884 0.14966699999999994 1.0000\n O O5 1.0 0.899926 0.7382149999999998 0.2117449999999999 1.0000\n O O6 1.0 0.39992599999999995 0.261785 0.7882549999999999 1.0000\n O O7 1.0 0.10007399999999998 0.261785 0.7882549999999999 1.0000\n O O8 1.0 0.600074 0.7382149999999998 0.2117449999999999 1.0000\n O O9 1.0 0.428217 0.761584 0.49828999999999984 1.0000\n O O10 1.0 0.928217 0.238416 0.50171 1.0000\n O O11 1.0 0.571783 0.238416 0.50171 1.0000\n O O12 1.0 0.071783 0.761584 0.49828999999999984 1.0000\n O O13 1.0 0.383746 0.503592 0.17639999999999995 1.0000\n O O14 1.0 0.883746 0.496408 0.8235999999999997 1.0000\n O O15 1.0 0.616254 0.496408 0.8235999999999997 1.0000\n O O16 1.0 0.11625399999999998 0.503592 0.17639999999999995 1.0000\n O O17 1.0 0.7499999999999999 0.6918229999999999 0.6329819999999997 1.0000\n O O18 1.0 0.24999999999999994 0.308177 0.367018 1.0000\n O O19 1.0 0.24999999999999994 0.870866 0.884907 1.0000\n O O20 1.0 0.7499999999999999 0.129134 0.11509299999999996 1.0000\n Pr Pr1 1.0 0.36373704999999995 0.32958672499999997 0.05539924999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ecd99e2-c1f4-443e-93b7-25207fe37b71", "mp_id": "mp-1212516", "action_prompt": "Insert a Cr atom in the line between atoms at indices 49 and 31, and the inserted atom must be 2.23 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C4S4N12O12\n_chemical_formula_sum \"H24 C4 S4 N12 O12\"\n_cell_length_a 7.65285985\n_cell_length_b 7.65285985\n_cell_length_c 12.969269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999872000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.6125720000000001 0.6910330000000001 0.745746 1.0000\n H H2 1.0 0.07846 0.387428 0.745746 1.0000\n H H3 1.0 0.38742800000000005 0.3089670000000001 0.24574600000000002 1.0000\n H H4 1.0 0.07846000000000009 0.6910330000000001 0.745746 1.0000\n H H5 1.0 0.30896700000000005 0.9215400000000001 0.745746 1.0000\n H H6 1.0 0.92154 0.612572 0.24574600000000002 1.0000\n H H7 1.0 0.308967 0.387428 0.745746 1.0000\n H H8 1.0 0.92154 0.3089670000000001 0.24574600000000002 1.0000\n H H9 1.0 0.691033 0.07846000000000003 0.24574600000000002 1.0000\n H H10 1.0 0.691033 0.612572 0.24574600000000002 1.0000\n H H11 1.0 0.6125720000000001 0.9215400000000001 0.745746 1.0000\n H H12 1.0 0.387428 0.07846000000000003 0.24574600000000002 1.0000\n H H13 1.0 0.720552 0.7452290000000003 0.9961190000000001 1.0000\n H H14 1.0 0.024678000000000002 0.279448 0.9961190000000001 1.0000\n H H15 1.0 0.2794480000000001 0.254771 0.496119 1.0000\n H H16 1.0 0.02467800000000009 0.7452290000000003 0.9961190000000001 1.0000\n H H17 1.0 0.2547710000000003 0.9753220000000002 0.9961190000000001 1.0000\n H H18 1.0 0.9753220000000001 0.7205520000000001 0.496119 1.0000\n H H19 1.0 0.254771 0.279448 0.9961190000000001 1.0000\n H H20 1.0 0.9753219999999999 0.254771 0.496119 1.0000\n H H21 1.0 0.745229 0.024678 0.496119 1.0000\n H H22 1.0 0.745229 0.7205520000000001 0.496119 1.0000\n H H23 1.0 0.7205520000000002 0.9753220000000002 0.9961190000000001 1.0000\n H H24 1.0 0.2794480000000001 0.024678 0.496119 1.0000\n C C1 1.0 0.0 0.0 0.9987630000000001 1.0000\n C C2 1.0 0.0 0.0 0.498763 1.0000\n C C3 1.0 0.6666670000000001 0.3333330000000001 0.246178 1.0000\n C C4 1.0 0.33333300000000005 0.6666670000000001 0.746178 1.0000\n S S1 1.0 0.6666670000000001 0.3333330000000001 0.7753530000000001 1.0000\n S S2 1.0 0.33333300000000005 0.6666670000000001 0.275353 1.0000\n S S3 1.0 0.6666670000000001 0.3333330000000001 0.944605 1.0000\n S S4 1.0 0.33333300000000005 0.6666670000000001 0.444605 1.0000\n N N1 1.0 0.2325290000000001 0.465059 0.746381 1.0000\n N N2 1.0 0.23252900000000015 0.7674710000000001 0.746381 1.0000\n N N3 1.0 0.7674710000000003 0.5349410000000001 0.246381 1.0000\n N N4 1.0 0.534941 0.7674710000000001 0.746381 1.0000\n N N5 1.0 0.7674710000000003 0.232529 0.246381 1.0000\n N N6 1.0 0.46505900000000017 0.232529 0.246381 1.0000\n N N7 1.0 0.10081700000000003 0.20163300000000006 0.999072 1.0000\n N N8 1.0 0.1008170000000001 0.8991830000000002 0.999072 1.0000\n N N9 1.0 0.8991830000000003 0.798367 0.499072 1.0000\n N N10 1.0 0.798367 0.8991830000000002 0.999072 1.0000\n N N11 1.0 0.8991830000000003 0.10081700000000002 0.499072 1.0000\n N N12 1.0 0.201633 0.10081700000000002 0.499072 1.0000\n O O1 1.0 0.7742910000000003 0.548582 0.746624 1.0000\n O O2 1.0 0.7742910000000004 0.22570900000000008 0.746624 1.0000\n O O3 1.0 0.22570900000000013 0.45141800000000015 0.246624 1.0000\n O O4 1.0 0.45141800000000004 0.22570900000000008 0.746624 1.0000\n O O5 1.0 0.2257090000000002 0.7742910000000002 0.246624 1.0000\n O O6 1.0 0.5485820000000001 0.7742910000000002 0.246624 1.0000\n O O7 1.0 0.558997 0.11799400000000004 0.973194 1.0000\n O O8 1.0 0.558997 0.441003 0.973194 1.0000\n O O9 1.0 0.441003 0.882006 0.4731940000000001 1.0000\n O O10 1.0 0.882006 0.441003 0.973194 1.0000\n O O11 1.0 0.4410030000000001 0.5589970000000001 0.4731940000000001 1.0000\n O O12 1.0 0.11799400000000014 0.5589970000000001 0.4731940000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C4S4N12O12Cr\n_chemical_formula_sum \"H24 C4 S4 N12 O12 Cr1\"\n_cell_length_a 7.65285985\n_cell_length_b 7.65285985\n_cell_length_c 12.969269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999872000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.6125720000000001 0.6910330000000001 0.745746 1.0000\n H H2 1.0 0.07846 0.387428 0.745746 1.0000\n H H3 1.0 0.38742800000000005 0.3089670000000001 0.24574600000000002 1.0000\n H H4 1.0 0.07846000000000009 0.6910330000000001 0.745746 1.0000\n H H5 1.0 0.30896700000000005 0.9215400000000001 0.745746 1.0000\n H H6 1.0 0.92154 0.612572 0.24574600000000002 1.0000\n H H7 1.0 0.308967 0.387428 0.745746 1.0000\n H H8 1.0 0.92154 0.3089670000000001 0.24574600000000002 1.0000\n H H9 1.0 0.691033 0.07846000000000003 0.24574600000000002 1.0000\n H H10 1.0 0.691033 0.612572 0.24574600000000002 1.0000\n H H11 1.0 0.6125720000000001 0.9215400000000001 0.745746 1.0000\n H H12 1.0 0.387428 0.07846000000000003 0.24574600000000002 1.0000\n H H13 1.0 0.720552 0.7452290000000003 0.9961190000000001 1.0000\n H H14 1.0 0.024678000000000002 0.279448 0.9961190000000001 1.0000\n H H15 1.0 0.2794480000000001 0.254771 0.496119 1.0000\n H H16 1.0 0.02467800000000009 0.7452290000000003 0.9961190000000001 1.0000\n H H17 1.0 0.2547710000000003 0.9753220000000002 0.9961190000000001 1.0000\n H H18 1.0 0.9753220000000001 0.7205520000000001 0.496119 1.0000\n H H19 1.0 0.254771 0.279448 0.9961190000000001 1.0000\n H H20 1.0 0.9753219999999999 0.254771 0.496119 1.0000\n H H21 1.0 0.745229 0.024678 0.496119 1.0000\n H H22 1.0 0.745229 0.7205520000000001 0.496119 1.0000\n H H23 1.0 0.7205520000000002 0.9753220000000002 0.9961190000000001 1.0000\n H H24 1.0 0.2794480000000001 0.024678 0.496119 1.0000\n C C1 1.0 0.0 0.0 0.9987630000000001 1.0000\n C C2 1.0 0.0 0.0 0.498763 1.0000\n C C3 1.0 0.6666670000000001 0.3333330000000001 0.246178 1.0000\n C C4 1.0 0.33333300000000005 0.6666670000000001 0.746178 1.0000\n S S1 1.0 0.6666670000000001 0.3333330000000001 0.7753530000000001 1.0000\n S S2 1.0 0.33333300000000005 0.6666670000000001 0.275353 1.0000\n S S3 1.0 0.6666670000000001 0.3333330000000001 0.944605 1.0000\n S S4 1.0 0.33333300000000005 0.6666670000000001 0.444605 1.0000\n N N1 1.0 0.2325290000000001 0.465059 0.746381 1.0000\n N N2 1.0 0.23252900000000015 0.7674710000000001 0.746381 1.0000\n N N3 1.0 0.7674710000000003 0.5349410000000001 0.246381 1.0000\n N N4 1.0 0.534941 0.7674710000000001 0.746381 1.0000\n N N5 1.0 0.7674710000000003 0.232529 0.246381 1.0000\n N N6 1.0 0.46505900000000017 0.232529 0.246381 1.0000\n N N7 1.0 0.10081700000000003 0.20163300000000006 0.999072 1.0000\n N N8 1.0 0.1008170000000001 0.8991830000000002 0.999072 1.0000\n N N9 1.0 0.8991830000000003 0.798367 0.499072 1.0000\n N N10 1.0 0.798367 0.8991830000000002 0.999072 1.0000\n N N11 1.0 0.8991830000000003 0.10081700000000002 0.499072 1.0000\n N N12 1.0 0.201633 0.10081700000000002 0.499072 1.0000\n O O1 1.0 0.7742910000000003 0.548582 0.746624 1.0000\n O O2 1.0 0.7742910000000004 0.22570900000000008 0.746624 1.0000\n O O3 1.0 0.22570900000000013 0.45141800000000015 0.246624 1.0000\n O O4 1.0 0.45141800000000004 0.22570900000000008 0.746624 1.0000\n O O5 1.0 0.2257090000000002 0.7742910000000002 0.246624 1.0000\n O O6 1.0 0.5485820000000001 0.7742910000000002 0.246624 1.0000\n O O7 1.0 0.558997 0.11799400000000004 0.973194 1.0000\n O O8 1.0 0.558997 0.441003 0.973194 1.0000\n O O9 1.0 0.441003 0.882006 0.4731940000000001 1.0000\n O O10 1.0 0.882006 0.441003 0.973194 1.0000\n O O11 1.0 0.4410030000000001 0.5589970000000001 0.4731940000000001 1.0000\n O O12 1.0 0.11799400000000014 0.5589970000000001 0.4731940000000001 1.0000\n Cr Cr1 1.0 0.3852080090000001 0.6926043840000001 0.396891579 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d7716c0-a802-4479-885e-a806cc0de97f", "mp_id": "mp-768410", "action_prompt": "Insert a Sc atom in the line between atoms at indices 26 and 32, and the inserted atom must be 3.54 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn2B8O18\n_chemical_formula_sum \"Li6 Mn2 B8 O18\"\n_cell_length_a 8.745581\n_cell_length_b 5.817883\n_cell_length_c 6.697982640000001\n_cell_angle_alpha 77.50653433\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.435184 0.7607030000000001 0.1610830000000001 1.0000\n Li Li2 1.0 0.064816 0.7607030000000001 0.1610830000000001 1.0000\n Li Li3 1.0 0.7499999999999999 0.5785560000000002 0.5029770000000001 1.0000\n Li Li4 1.0 0.25 0.421444 0.497023 1.0000\n Li Li5 1.0 0.935184 0.239297 0.838917 1.0000\n Li Li6 1.0 0.564816 0.239297 0.838917 1.0000\n Mn Mn1 1.0 0.7499999999999999 0.7552779999999998 0.8817850000000004 1.0000\n Mn Mn2 1.0 0.25 0.244722 0.11821500000000004 1.0000\n B B1 1.0 0.7499999999999999 0.992921 0.22734700000000008 1.0000\n B B2 1.0 0.25 0.867439 0.463358 1.0000\n B B3 1.0 0.047148999999999996 0.7195020000000001 0.719407 1.0000\n B B4 1.0 0.452851 0.7195020000000001 0.719407 1.0000\n B B5 1.0 0.952851 0.280498 0.280593 1.0000\n B B6 1.0 0.547149 0.280498 0.280593 1.0000\n B B7 1.0 0.7499999999999999 0.132561 0.536642 1.0000\n B B8 1.0 0.25 0.007079000000000003 0.772653 1.0000\n O O1 1.0 0.392061 0.860794 0.845043 1.0000\n O O2 1.0 0.107939 0.860794 0.845043 1.0000\n O O3 1.0 0.7499999999999999 0.925332 0.4498780000000001 1.0000\n O O4 1.0 0.25 0.919356 0.23969200000000002 1.0000\n O O5 1.0 0.38624 0.71301 0.5339750000000001 1.0000\n O O6 1.0 0.11376 0.71301 0.5339750000000001 1.0000\n O O7 1.0 0.7499999999999999 0.7777990000000001 0.151003 1.0000\n O O8 1.0 0.919201 0.585589 0.781124 1.0000\n O O9 1.0 0.580799 0.585589 0.781124 1.0000\n O O10 1.0 0.080799 0.414411 0.218876 1.0000\n O O11 1.0 0.419201 0.414411 0.218876 1.0000\n O O12 1.0 0.25 0.2222009999999999 0.8489970000000003 1.0000\n O O13 1.0 0.88624 0.28699 0.466025 1.0000\n O O14 1.0 0.61376 0.28699 0.466025 1.0000\n O O15 1.0 0.7499999999999999 0.08064399999999995 0.7603080000000003 1.0000\n O O16 1.0 0.25 0.07466800000000001 0.550122 1.0000\n O O17 1.0 0.892061 0.139206 0.154957 1.0000\n O O18 1.0 0.607939 0.139206 0.154957 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2B8O18Sc\n_chemical_formula_sum \"Li6 Mn2 B8 O18 Sc1\"\n_cell_length_a 8.745581\n_cell_length_b 5.817883\n_cell_length_c 6.697982640000001\n_cell_angle_alpha 77.50653433\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.435184 0.7607030000000001 0.1610830000000001 1.0000\n Li Li2 1.0 0.064816 0.7607030000000001 0.1610830000000001 1.0000\n Li Li3 1.0 0.7499999999999999 0.5785560000000002 0.5029770000000001 1.0000\n Li Li4 1.0 0.25 0.421444 0.497023 1.0000\n Li Li5 1.0 0.935184 0.239297 0.838917 1.0000\n Li Li6 1.0 0.564816 0.239297 0.838917 1.0000\n Mn Mn1 1.0 0.7499999999999999 0.7552779999999998 0.8817850000000004 1.0000\n Mn Mn2 1.0 0.25 0.244722 0.11821500000000004 1.0000\n B B1 1.0 0.7499999999999999 0.992921 0.22734700000000008 1.0000\n B B2 1.0 0.25 0.867439 0.463358 1.0000\n B B3 1.0 0.047148999999999996 0.7195020000000001 0.719407 1.0000\n B B4 1.0 0.452851 0.7195020000000001 0.719407 1.0000\n B B5 1.0 0.952851 0.280498 0.280593 1.0000\n B B6 1.0 0.547149 0.280498 0.280593 1.0000\n B B7 1.0 0.7499999999999999 0.132561 0.536642 1.0000\n B B8 1.0 0.25 0.007079000000000003 0.772653 1.0000\n O O1 1.0 0.392061 0.860794 0.845043 1.0000\n O O2 1.0 0.107939 0.860794 0.845043 1.0000\n O O3 1.0 0.7499999999999999 0.925332 0.4498780000000001 1.0000\n O O4 1.0 0.25 0.919356 0.23969200000000002 1.0000\n O O5 1.0 0.38624 0.71301 0.5339750000000001 1.0000\n O O6 1.0 0.11376 0.71301 0.5339750000000001 1.0000\n O O7 1.0 0.7499999999999999 0.7777990000000001 0.151003 1.0000\n O O8 1.0 0.919201 0.585589 0.781124 1.0000\n O O9 1.0 0.580799 0.585589 0.781124 1.0000\n O O10 1.0 0.080799 0.414411 0.218876 1.0000\n O O11 1.0 0.419201 0.414411 0.218876 1.0000\n O O12 1.0 0.25 0.2222009999999999 0.8489970000000003 1.0000\n O O13 1.0 0.88624 0.28699 0.466025 1.0000\n O O14 1.0 0.61376 0.28699 0.466025 1.0000\n O O15 1.0 0.7499999999999999 0.08064399999999995 0.7603080000000003 1.0000\n O O16 1.0 0.25 0.07466800000000001 0.550122 1.0000\n O O17 1.0 0.892061 0.139206 0.154957 1.0000\n O O18 1.0 0.607939 0.139206 0.154957 1.0000\n Sc Sc1 1.0 0.7918146799999999 0.19754946 0.168507828 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc16d00e-cbcd-4099-889b-b11f7ff6775c", "mp_id": "mp-861170", "action_prompt": "Insert a Md atom in the line between atoms at indices 5 and 25, and the inserted atom must be 2.05 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti5Fe11O24\n_chemical_formula_sum \"Ti5 Fe11 O24\"\n_cell_length_a 5.16601\n_cell_length_b 5.59102518\n_cell_length_c 15.065638179999999\n_cell_angle_alpha 84.34933135000001\n_cell_angle_beta 89.81013104\n_cell_angle_gamma 89.91484064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.498291 0.79133 0.821331 1.0000\n Ti Ti2 1.0 0.5068799999999999 0.207318 0.674557 1.0000\n Ti Ti3 1.0 0.997707 0.7057630000000001 0.42941199999999996 1.0000\n Ti Ti4 1.0 0.503733 0.794299 0.320927 1.0000\n Ti Ti5 1.0 0.998441 0.29264500000000004 0.074735 1.0000\n Fe Fe1 1.0 0.0010200000000000022 0.7066530000000002 0.9260169999999996 1.0000\n Fe Fe2 1.0 0.004314 0.290208 0.822465 1.0000\n Fe Fe3 1.0 0.49875699999999995 0.20582500000000006 0.925316 1.0000\n Fe Fe4 1.0 0.9959119999999998 0.7094410000000001 0.6758289999999998 1.0000\n Fe Fe5 1.0 0.9993089999999998 0.29283100000000023 0.5750539999999996 1.0000\n Fe Fe6 1.0 0.4994379999999999 0.214939 0.42667299999999986 1.0000\n Fe Fe7 1.0 0.503029 0.7921710000000001 0.573796 1.0000\n Fe Fe8 1.0 0.004133 0.284731 0.322697 1.0000\n Fe Fe9 1.0 0.994643 0.7086680000000001 0.176661 1.0000\n Fe Fe10 1.0 0.498069 0.211084 0.1769729999999999 1.0000\n Fe Fe11 1.0 0.501291 0.7884190000000003 0.07300699999999999 1.0000\n O O1 1.0 0.320743 0.5104110000000001 0.8748459999999997 1.0000\n O O2 1.0 0.8490309999999999 0.3432420000000002 0.9574919999999997 1.0000\n O O3 1.0 0.6325419999999999 0.148249 0.797566 1.0000\n O O4 1.0 0.206969 0.9883160000000001 0.8782029999999996 1.0000\n O O5 1.0 0.177161 0.342726 0.69741 1.0000\n O O6 1.0 0.655135 0.8538290000000001 0.9521149999999997 1.0000\n O O7 1.0 0.347277 0.16255300000000006 0.5472509999999999 1.0000\n O O8 1.0 0.829319 0.6602640000000002 0.804446 1.0000\n O O9 1.0 0.802853 0.01518100000000008 0.6255139999999997 1.0000\n O O10 1.0 0.363859 0.84757 0.70755 1.0000\n O O11 1.0 0.132983 0.6548920000000004 0.5420169999999996 1.0000\n O O12 1.0 0.688192 0.47773300000000013 0.6305089999999999 1.0000\n O O13 1.0 0.315789 0.5145590000000002 0.3744299999999999 1.0000\n O O14 1.0 0.847562 0.3537620000000001 0.45051899999999995 1.0000\n O O15 1.0 0.627219 0.14428500000000005 0.30063199999999984 1.0000\n O O16 1.0 0.201386 0.9729470000000002 0.380653 1.0000\n O O17 1.0 0.672013 0.8506040000000001 0.4470049999999998 1.0000\n O O18 1.0 0.150686 0.33498500000000003 0.196387 1.0000\n O O19 1.0 0.8291809999999997 0.6622270000000001 0.30139699999999986 1.0000\n O O20 1.0 0.328219 0.152443 0.047715 1.0000\n O O21 1.0 0.8001149999999999 0.02432 0.118767 1.0000\n O O22 1.0 0.3717849999999999 0.844362 0.203048 1.0000\n O O23 1.0 0.155855 0.647789 0.047814 1.0000\n O O24 1.0 0.6891529999999999 0.496425 0.12125999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti5Fe11O24Md\n_chemical_formula_sum \"Ti5 Fe11 O24 Md1\"\n_cell_length_a 5.16601\n_cell_length_b 5.59102518\n_cell_length_c 15.065638179999999\n_cell_angle_alpha 84.34933135000001\n_cell_angle_beta 89.81013104\n_cell_angle_gamma 89.91484064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.498291 0.79133 0.821331 1.0000\n Ti Ti2 1.0 0.5068799999999999 0.207318 0.674557 1.0000\n Ti Ti3 1.0 0.997707 0.7057630000000001 0.42941199999999996 1.0000\n Ti Ti4 1.0 0.503733 0.794299 0.320927 1.0000\n Ti Ti5 1.0 0.998441 0.29264500000000004 0.074735 1.0000\n Fe Fe1 1.0 0.0010200000000000022 0.7066530000000002 0.9260169999999996 1.0000\n Fe Fe2 1.0 0.004314 0.290208 0.822465 1.0000\n Fe Fe3 1.0 0.49875699999999995 0.20582500000000006 0.925316 1.0000\n Fe Fe4 1.0 0.9959119999999998 0.7094410000000001 0.6758289999999998 1.0000\n Fe Fe5 1.0 0.9993089999999998 0.29283100000000023 0.5750539999999996 1.0000\n Fe Fe6 1.0 0.4994379999999999 0.214939 0.42667299999999986 1.0000\n Fe Fe7 1.0 0.503029 0.7921710000000001 0.573796 1.0000\n Fe Fe8 1.0 0.004133 0.284731 0.322697 1.0000\n Fe Fe9 1.0 0.994643 0.7086680000000001 0.176661 1.0000\n Fe Fe10 1.0 0.498069 0.211084 0.1769729999999999 1.0000\n Fe Fe11 1.0 0.501291 0.7884190000000003 0.07300699999999999 1.0000\n O O1 1.0 0.320743 0.5104110000000001 0.8748459999999997 1.0000\n O O2 1.0 0.8490309999999999 0.3432420000000002 0.9574919999999997 1.0000\n O O3 1.0 0.6325419999999999 0.148249 0.797566 1.0000\n O O4 1.0 0.206969 0.9883160000000001 0.8782029999999996 1.0000\n O O5 1.0 0.177161 0.342726 0.69741 1.0000\n O O6 1.0 0.655135 0.8538290000000001 0.9521149999999997 1.0000\n O O7 1.0 0.347277 0.16255300000000006 0.5472509999999999 1.0000\n O O8 1.0 0.829319 0.6602640000000002 0.804446 1.0000\n O O9 1.0 0.802853 0.01518100000000008 0.6255139999999997 1.0000\n O O10 1.0 0.363859 0.84757 0.70755 1.0000\n O O11 1.0 0.132983 0.6548920000000004 0.5420169999999996 1.0000\n O O12 1.0 0.688192 0.47773300000000013 0.6305089999999999 1.0000\n O O13 1.0 0.315789 0.5145590000000002 0.3744299999999999 1.0000\n O O14 1.0 0.847562 0.3537620000000001 0.45051899999999995 1.0000\n O O15 1.0 0.627219 0.14428500000000005 0.30063199999999984 1.0000\n O O16 1.0 0.201386 0.9729470000000002 0.380653 1.0000\n O O17 1.0 0.672013 0.8506040000000001 0.4470049999999998 1.0000\n O O18 1.0 0.150686 0.33498500000000003 0.196387 1.0000\n O O19 1.0 0.8291809999999997 0.6622270000000001 0.30139699999999986 1.0000\n O O20 1.0 0.328219 0.152443 0.047715 1.0000\n O O21 1.0 0.8001149999999999 0.02432 0.118767 1.0000\n O O22 1.0 0.3717849999999999 0.844362 0.203048 1.0000\n O O23 1.0 0.155855 0.647789 0.047814 1.0000\n O O24 1.0 0.6891529999999999 0.496425 0.12125999999999997 1.0000\n Md Md1 1.0 0.19695306 0.78274818 0.8080448199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7204ce82-48ef-4ee2-986d-842f11cf2498", "mp_id": "mp-1359845", "action_prompt": "Insert a Pm atom in the line between atoms at indices 27 and 33, and the inserted atom must be 1.15 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28\n_chemical_formula_sum \"Ca2 Cu4 P8 O28\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28Pm\n_chemical_formula_sum \"Ca2 Cu4 P8 O28 Pm1\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n Pm Pm1 1.0 0.207160718 0.7483023129999998 0.5720249 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a454cd6-ae25-472c-bb71-b74204ac6822", "mp_id": "mp-1173784", "action_prompt": "Insert a N atom in the line between atoms at indices 42 and 22, and the inserted atom must be 3.73 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na9Mg9AlSi10O35\n_chemical_formula_sum \"Na9 Mg9 Al1 Si10 O35\"\n_cell_length_a 25.12591308\n_cell_length_b 8.70348242\n_cell_length_c 6.49278501\n_cell_angle_alpha 90.00000080000001\n_cell_angle_beta 90.00306439\n_cell_angle_gamma 30.00444054999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.200242 0.331785 0.4996880000000001 1.0000\n Na Na2 1.0 0.19555500000000003 0.685704 0.500448 1.0000\n Na Na3 1.0 0.399758 0.332996 0.500312 1.0000\n Na Na4 1.0 0.40444500000000005 0.6634769999999999 0.49955200000000005 1.0000\n Na Na5 1.0 0.633317 0.22245399999999999 0.5003590000000001 1.0000\n Na Na6 1.0 0.6046309999999997 0.646997 0.501169 1.0000\n Na Na7 1.0 0.8 0.388261 0.49999999999999994 1.0000\n Na Na8 1.0 0.9666829999999997 0.389041 0.499641 1.0000\n Na Na9 1.0 0.995369 0.670151 0.498831 1.0000\n Mg Mg1 1.0 0.19885599999999998 0.33769 0.000328 1.0000\n Mg Mg2 1.0 0.20089199999999993 0.665834 0.00023500000000000005 1.0000\n Mg Mg3 1.0 0.40114400000000006 0.33197 0.9996720000000002 1.0000\n Mg Mg4 1.0 0.399108 0.670296 0.9997650000000002 1.0000\n Mg Mg5 1.0 0.597469 0.34149 0.000513 1.0000\n Mg Mg6 1.0 0.599775 0.666309 0.000977 1.0000\n Mg Mg7 1.0 0.8 0.326255 0.0 1.0000\n Mg Mg8 1.0 0.0025309999999999994 0.328836 0.999487 1.0000\n Mg Mg9 1.0 0.00022499999999999045 0.665185 0.999023 1.0000\n Al Al1 1.0 0.8 0.665958 0.0 1.0000\n Si Si1 1.0 0.993989 0.015380999999999999 0.2443 1.0000\n Si Si2 1.0 0.20026600000000003 0.9999409999999999 0.244836 1.0000\n Si Si3 1.0 0.400051 0.000986 0.24744200000000002 1.0000\n Si Si4 1.0 0.199949 0.001244 0.752558 1.0000\n Si Si5 1.0 0.603856 0.996223 0.24552700000000005 1.0000\n Si Si6 1.0 0.399734 0.001269 0.7551640000000002 1.0000\n Si Si7 1.0 0.80191 0.987557 0.24507400000000001 1.0000\n Si Si8 1.0 0.606011 0.9853259999999999 0.7557 1.0000\n Si Si9 1.0 0.79809 0.997109 0.754926 1.0000\n Si Si10 1.0 0.9961439999999998 0.0155 0.754473 1.0000\n O O1 1.0 0.984336 0.051233 0.499288 1.0000\n O O2 1.0 0.063927 0.0018530000000000003 0.8077270000000002 1.0000\n O O3 1.0 0.07252099999999999 0.319691 0.8100520000000002 1.0000\n O O4 1.0 0.203431 0.994458 0.49804 1.0000\n O O5 1.0 0.136129 0.319286 0.18635700000000002 1.0000\n O O6 1.0 0.26271 0.004111 0.812171 1.0000\n O O7 1.0 0.059151000000000016 0.697057 0.805558 1.0000\n O O8 1.0 0.12216599999999997 0.696975 0.193954 1.0000\n O O9 1.0 0.2724509999999999 0.319375 0.815423 1.0000\n O O10 1.0 0.396569 0.011611 0.50196 1.0000\n O O11 1.0 0.33729000000000003 0.317663 0.187829 1.0000\n O O12 1.0 0.136858 0.998794 0.18756700000000004 1.0000\n O O13 1.0 0.46387099999999987 0.999929 0.8136430000000002 1.0000\n O O14 1.0 0.2643519999999999 0.681629 0.8106460000000002 1.0000\n O O15 1.0 0.327549 0.681628 0.184577 1.0000\n O O16 1.0 0.47783399999999987 0.307808 0.8060460000000002 1.0000\n O O17 1.0 0.615664 0.9729139999999998 0.500712 1.0000\n O O18 1.0 0.536073 0.32149 0.19227300000000005 1.0000\n O O19 1.0 0.335648 0.003391 0.189354 1.0000\n O O20 1.0 0.670593 0.979542 0.8334010000000002 1.0000\n O O21 1.0 0.463142 0.683084 0.8124330000000001 1.0000\n O O22 1.0 0.5274789999999999 0.682294 0.189948 1.0000\n O O23 1.0 0.670765 0.321615 0.80849 1.0000\n O O24 1.0 0.8 0.9737249999999998 0.49999999999999994 1.0000\n O O25 1.0 0.736747 0.309354 0.19252400000000006 1.0000\n O O26 1.0 0.540849 0.992811 0.194442 1.0000\n O O27 1.0 0.863253 0.9930910000000001 0.8074760000000001 1.0000\n O O28 1.0 0.6656259999999999 0.673673 0.8097750000000001 1.0000\n O O29 1.0 0.72956 0.683995 0.167783 1.0000\n O O30 1.0 0.87044 0.3317959999999999 0.832217 1.0000\n O O31 1.0 0.929407 0.332506 0.166599 1.0000\n O O32 1.0 0.741102 0.9804879999999999 0.16754700000000006 1.0000\n O O33 1.0 0.8588979999999998 0.685996 0.8324530000000002 1.0000\n O O34 1.0 0.929235 0.675439 0.19151 1.0000\n O O35 1.0 0.934374 0.0018040000000000003 0.190225 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na9Mg9AlSi10O35N\n_chemical_formula_sum \"Na9 Mg9 Al1 Si10 O35 N1\"\n_cell_length_a 25.12591308\n_cell_length_b 8.70348242\n_cell_length_c 6.49278501\n_cell_angle_alpha 90.00000080000001\n_cell_angle_beta 90.00306439\n_cell_angle_gamma 30.00444054999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.200242 0.331785 0.4996880000000001 1.0000\n Na Na2 1.0 0.19555500000000003 0.685704 0.500448 1.0000\n Na Na3 1.0 0.399758 0.332996 0.500312 1.0000\n Na Na4 1.0 0.40444500000000005 0.6634769999999999 0.49955200000000005 1.0000\n Na Na5 1.0 0.633317 0.22245399999999999 0.5003590000000001 1.0000\n Na Na6 1.0 0.6046309999999997 0.646997 0.501169 1.0000\n Na Na7 1.0 0.8 0.388261 0.49999999999999994 1.0000\n Na Na8 1.0 0.9666829999999997 0.389041 0.499641 1.0000\n Na Na9 1.0 0.995369 0.670151 0.498831 1.0000\n Mg Mg1 1.0 0.19885599999999998 0.33769 0.000328 1.0000\n Mg Mg2 1.0 0.20089199999999993 0.665834 0.00023500000000000005 1.0000\n Mg Mg3 1.0 0.40114400000000006 0.33197 0.9996720000000002 1.0000\n Mg Mg4 1.0 0.399108 0.670296 0.9997650000000002 1.0000\n Mg Mg5 1.0 0.597469 0.34149 0.000513 1.0000\n Mg Mg6 1.0 0.599775 0.666309 0.000977 1.0000\n Mg Mg7 1.0 0.8 0.326255 0.0 1.0000\n Mg Mg8 1.0 0.0025309999999999994 0.328836 0.999487 1.0000\n Mg Mg9 1.0 0.00022499999999999045 0.665185 0.999023 1.0000\n Al Al1 1.0 0.8 0.665958 0.0 1.0000\n Si Si1 1.0 0.993989 0.015380999999999999 0.2443 1.0000\n Si Si2 1.0 0.20026600000000003 0.9999409999999999 0.244836 1.0000\n Si Si3 1.0 0.400051 0.000986 0.24744200000000002 1.0000\n Si Si4 1.0 0.199949 0.001244 0.752558 1.0000\n Si Si5 1.0 0.603856 0.996223 0.24552700000000005 1.0000\n Si Si6 1.0 0.399734 0.001269 0.7551640000000002 1.0000\n Si Si7 1.0 0.80191 0.987557 0.24507400000000001 1.0000\n Si Si8 1.0 0.606011 0.9853259999999999 0.7557 1.0000\n Si Si9 1.0 0.79809 0.997109 0.754926 1.0000\n Si Si10 1.0 0.9961439999999998 0.0155 0.754473 1.0000\n O O1 1.0 0.984336 0.051233 0.499288 1.0000\n O O2 1.0 0.063927 0.0018530000000000003 0.8077270000000002 1.0000\n O O3 1.0 0.07252099999999999 0.319691 0.8100520000000002 1.0000\n O O4 1.0 0.203431 0.994458 0.49804 1.0000\n O O5 1.0 0.136129 0.319286 0.18635700000000002 1.0000\n O O6 1.0 0.26271 0.004111 0.812171 1.0000\n O O7 1.0 0.059151000000000016 0.697057 0.805558 1.0000\n O O8 1.0 0.12216599999999997 0.696975 0.193954 1.0000\n O O9 1.0 0.2724509999999999 0.319375 0.815423 1.0000\n O O10 1.0 0.396569 0.011611 0.50196 1.0000\n O O11 1.0 0.33729000000000003 0.317663 0.187829 1.0000\n O O12 1.0 0.136858 0.998794 0.18756700000000004 1.0000\n O O13 1.0 0.46387099999999987 0.999929 0.8136430000000002 1.0000\n O O14 1.0 0.2643519999999999 0.681629 0.8106460000000002 1.0000\n O O15 1.0 0.327549 0.681628 0.184577 1.0000\n O O16 1.0 0.47783399999999987 0.307808 0.8060460000000002 1.0000\n O O17 1.0 0.615664 0.9729139999999998 0.500712 1.0000\n O O18 1.0 0.536073 0.32149 0.19227300000000005 1.0000\n O O19 1.0 0.335648 0.003391 0.189354 1.0000\n O O20 1.0 0.670593 0.979542 0.8334010000000002 1.0000\n O O21 1.0 0.463142 0.683084 0.8124330000000001 1.0000\n O O22 1.0 0.5274789999999999 0.682294 0.189948 1.0000\n O O23 1.0 0.670765 0.321615 0.80849 1.0000\n O O24 1.0 0.8 0.9737249999999998 0.49999999999999994 1.0000\n O O25 1.0 0.736747 0.309354 0.19252400000000006 1.0000\n O O26 1.0 0.540849 0.992811 0.194442 1.0000\n O O27 1.0 0.863253 0.9930910000000001 0.8074760000000001 1.0000\n O O28 1.0 0.6656259999999999 0.673673 0.8097750000000001 1.0000\n O O29 1.0 0.72956 0.683995 0.167783 1.0000\n O O30 1.0 0.87044 0.3317959999999999 0.832217 1.0000\n O O31 1.0 0.929407 0.332506 0.166599 1.0000\n O O32 1.0 0.741102 0.9804879999999999 0.16754700000000006 1.0000\n O O33 1.0 0.8588979999999998 0.685996 0.8324530000000002 1.0000\n O O34 1.0 0.929235 0.675439 0.19151 1.0000\n O O35 1.0 0.934374 0.0018040000000000003 0.190225 1.0000\n N N1 1.0 0.23182848499999997 0.338034575 0.78131156 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b68d480a-8ef4-46cd-9160-a0eadf824791", "mp_id": "mp-1097054", "action_prompt": "Insert a Fl atom in the line between atoms at indices 21 and 19, and the inserted atom must be 0.68 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ce8Fe4O24\n_chemical_formula_sum \"K4 Ce8 Fe4 O24\"\n_cell_length_a 5.994042\n_cell_length_b 8.445889\n_cell_length_c 11.558087\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999994 0.01923200000000001 0.370946 1.0000\n K K2 1.0 0.24999999999999994 0.48076800000000003 0.8709459999999999 1.0000\n K K3 1.0 0.75 0.9807680000000001 0.629054 1.0000\n K K4 1.0 0.75 0.519232 0.129054 1.0000\n Ce Ce1 1.0 0.24999999999999994 0.28544300000000017 0.14054 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.214557 0.64054 1.0000\n Ce Ce3 1.0 0.75 0.714557 0.8594600000000001 1.0000\n Ce Ce4 1.0 0.75 0.785443 0.35946 1.0000\n Ce Ce5 1.0 0.24999999999999994 0.996299 0.8822829999999999 1.0000\n Ce Ce6 1.0 0.24999999999999994 0.503701 0.382283 1.0000\n Ce Ce7 1.0 0.75 0.0037010000000000003 0.117717 1.0000\n Ce Ce8 1.0 0.75 0.496299 0.617717 1.0000\n Fe Fe1 1.0 0.24999999999999994 0.7640750000000001 0.106162 1.0000\n Fe Fe2 1.0 0.24999999999999994 0.735925 0.606162 1.0000\n Fe Fe3 1.0 0.75 0.235925 0.893838 1.0000\n Fe Fe4 1.0 0.75 0.26407500000000017 0.39383799999999997 1.0000\n O O1 1.0 0.966768 0.26320600000000016 0.030826 1.0000\n O O2 1.0 0.5332319999999999 0.236794 0.530826 1.0000\n O O3 1.0 0.46676799999999996 0.7367940000000001 0.9691740000000001 1.0000\n O O4 1.0 0.033232 0.763206 0.469174 1.0000\n O O5 1.0 0.033232 0.7367940000000001 0.9691740000000001 1.0000\n O O6 1.0 0.46676799999999996 0.763206 0.469174 1.0000\n O O7 1.0 0.5332319999999999 0.26320600000000016 0.030826 1.0000\n O O8 1.0 0.966768 0.236794 0.530826 1.0000\n O O9 1.0 0.24999999999999994 0.008971 0.068716 1.0000\n O O10 1.0 0.24999999999999994 0.49102899999999994 0.568716 1.0000\n O O11 1.0 0.75 0.9910289999999999 0.931284 1.0000\n O O12 1.0 0.75 0.508971 0.431284 1.0000\n O O13 1.0 0.023849 0.174921 0.79847 1.0000\n O O14 1.0 0.476151 0.325079 0.29847 1.0000\n O O15 1.0 0.5238489999999999 0.825079 0.20153 1.0000\n O O16 1.0 0.9761509999999999 0.674921 0.70153 1.0000\n O O17 1.0 0.9761509999999999 0.825079 0.20153 1.0000\n O O18 1.0 0.5238489999999999 0.674921 0.70153 1.0000\n O O19 1.0 0.476151 0.174921 0.79847 1.0000\n O O20 1.0 0.023849 0.325079 0.29847 1.0000\n O O21 1.0 0.24999999999999994 0.9484110000000001 0.677154 1.0000\n O O22 1.0 0.24999999999999994 0.551589 0.177154 1.0000\n O O23 1.0 0.75 0.051589 0.322846 1.0000\n O O24 1.0 0.75 0.448411 0.822846 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ce8Fe4O24Fl\n_chemical_formula_sum \"K4 Ce8 Fe4 O24 Fl1\"\n_cell_length_a 5.994042\n_cell_length_b 8.445889\n_cell_length_c 11.558087\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999994 0.01923200000000001 0.370946 1.0000\n K K2 1.0 0.24999999999999994 0.48076800000000003 0.8709459999999999 1.0000\n K K3 1.0 0.75 0.9807680000000001 0.629054 1.0000\n K K4 1.0 0.75 0.519232 0.129054 1.0000\n Ce Ce1 1.0 0.24999999999999994 0.28544300000000017 0.14054 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.214557 0.64054 1.0000\n Ce Ce3 1.0 0.75 0.714557 0.8594600000000001 1.0000\n Ce Ce4 1.0 0.75 0.785443 0.35946 1.0000\n Ce Ce5 1.0 0.24999999999999994 0.996299 0.8822829999999999 1.0000\n Ce Ce6 1.0 0.24999999999999994 0.503701 0.382283 1.0000\n Ce Ce7 1.0 0.75 0.0037010000000000003 0.117717 1.0000\n Ce Ce8 1.0 0.75 0.496299 0.617717 1.0000\n Fe Fe1 1.0 0.24999999999999994 0.7640750000000001 0.106162 1.0000\n Fe Fe2 1.0 0.24999999999999994 0.735925 0.606162 1.0000\n Fe Fe3 1.0 0.75 0.235925 0.893838 1.0000\n Fe Fe4 1.0 0.75 0.26407500000000017 0.39383799999999997 1.0000\n O O1 1.0 0.966768 0.26320600000000016 0.030826 1.0000\n O O2 1.0 0.5332319999999999 0.236794 0.530826 1.0000\n O O3 1.0 0.46676799999999996 0.7367940000000001 0.9691740000000001 1.0000\n O O4 1.0 0.033232 0.763206 0.469174 1.0000\n O O5 1.0 0.033232 0.7367940000000001 0.9691740000000001 1.0000\n O O6 1.0 0.46676799999999996 0.763206 0.469174 1.0000\n O O7 1.0 0.5332319999999999 0.26320600000000016 0.030826 1.0000\n O O8 1.0 0.966768 0.236794 0.530826 1.0000\n O O9 1.0 0.24999999999999994 0.008971 0.068716 1.0000\n O O10 1.0 0.24999999999999994 0.49102899999999994 0.568716 1.0000\n O O11 1.0 0.75 0.9910289999999999 0.931284 1.0000\n O O12 1.0 0.75 0.508971 0.431284 1.0000\n O O13 1.0 0.023849 0.174921 0.79847 1.0000\n O O14 1.0 0.476151 0.325079 0.29847 1.0000\n O O15 1.0 0.5238489999999999 0.825079 0.20153 1.0000\n O O16 1.0 0.9761509999999999 0.674921 0.70153 1.0000\n O O17 1.0 0.9761509999999999 0.825079 0.20153 1.0000\n O O18 1.0 0.5238489999999999 0.674921 0.70153 1.0000\n O O19 1.0 0.476151 0.174921 0.79847 1.0000\n O O20 1.0 0.023849 0.325079 0.29847 1.0000\n O O21 1.0 0.24999999999999994 0.9484110000000001 0.677154 1.0000\n O O22 1.0 0.24999999999999994 0.551589 0.177154 1.0000\n O O23 1.0 0.75 0.051589 0.322846 1.0000\n O O24 1.0 0.75 0.448411 0.822846 1.0000\n Fl Fl1 1.0 0.353615104 0.763206 0.469174 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a35b6747-2150-4a22-84b3-2110277373d9", "mp_id": "mp-1227649", "action_prompt": "Insert a Nb atom in the line between atoms at indices 33 and 20, and the inserted atom must be 2.23 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Se8O22\n_chemical_formula_sum \"Ca4 Se8 O22\"\n_cell_length_a 8.33764981\n_cell_length_b 8.33764981\n_cell_length_c 12.175655180000001\n_cell_angle_alpha 65.11946191\n_cell_angle_beta 65.11946191\n_cell_angle_gamma 50.96985560000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.22852200000000011 0.727952 0.9284099999999997 1.0000\n Ca Ca2 1.0 0.2618980000000001 0.7783839999999999 0.572632 1.0000\n Ca Ca3 1.0 0.7783839999999999 0.261898 0.072632 1.0000\n Ca Ca4 1.0 0.7279519999999999 0.228522 0.42841 1.0000\n Se Se1 1.0 0.622911 0.942768 0.325531 1.0000\n Se Se2 1.0 0.06315700000000006 0.37225 0.176291 1.0000\n Se Se3 1.0 0.37225 0.06315700000000002 0.676291 1.0000\n Se Se4 1.0 0.942768 0.622911 0.825531 1.0000\n Se Se5 1.0 0.3606220000000001 0.8383189999999999 0.093002 1.0000\n Se Se6 1.0 0.17953999999999998 0.6620590000000001 0.3838849999999999 1.0000\n Se Se7 1.0 0.662059 0.17954 0.883885 1.0000\n Se Se8 1.0 0.8383190000000006 0.360622 0.5930019999999999 1.0000\n O O1 1.0 0.508103 0.6453939999999999 0.012881999999999998 1.0000\n O O2 1.0 0.3455010000000003 0.4927179999999998 0.482498 1.0000\n O O3 1.0 0.49271800000000016 0.3455010000000001 0.9824979999999998 1.0000\n O O4 1.0 0.6453940000000001 0.508103 0.512882 1.0000\n O O5 1.0 0.11377500000000013 0.9253609999999999 0.09436499999999999 1.0000\n O O6 1.0 0.05926399999999996 0.8934110000000001 0.42118599999999995 1.0000\n O O7 1.0 0.8934110000000006 0.05926399999999995 0.921186 1.0000\n O O8 1.0 0.9253609999999999 0.11377500000000002 0.594365 1.0000\n O O9 1.0 0.636899 0.9278469999999999 0.18895199999999995 1.0000\n O O10 1.0 0.07166700000000004 0.36600599999999994 0.3128679999999999 1.0000\n O O11 1.0 0.36600599999999994 0.07166699999999997 0.812868 1.0000\n O O12 1.0 0.927847 0.636899 0.688952 1.0000\n O O13 1.0 0.391421 0.990729 0.4257 1.0000\n O O14 1.0 0.013082000000000005 0.603977 0.07557 1.0000\n O O15 1.0 0.603977 0.013082000000000009 0.57557 1.0000\n O O16 1.0 0.9907290000000002 0.39142100000000013 0.9256999999999997 1.0000\n O O17 1.0 0.6418090000000001 0.15244200000000002 0.29312199999999994 1.0000\n O O18 1.0 0.8599399999999999 0.34587399999999996 0.20651699999999998 1.0000\n O O19 1.0 0.345874 0.85994 0.706517 1.0000\n O O20 1.0 0.15244200000000005 0.641809 0.793122 1.0000\n O O21 1.0 0.394472 0.665726 0.24938899999999997 1.0000\n O O22 1.0 0.6657259999999997 0.39447199999999993 0.7493889999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Se8O22Nb\n_chemical_formula_sum \"Ca4 Se8 O22 Nb1\"\n_cell_length_a 8.33764981\n_cell_length_b 8.33764981\n_cell_length_c 12.175655180000001\n_cell_angle_alpha 65.11946191\n_cell_angle_beta 65.11946191\n_cell_angle_gamma 50.96985560000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.22852200000000011 0.727952 0.9284099999999997 1.0000\n Ca Ca2 1.0 0.2618980000000001 0.7783839999999999 0.572632 1.0000\n Ca Ca3 1.0 0.7783839999999999 0.261898 0.072632 1.0000\n Ca Ca4 1.0 0.7279519999999999 0.228522 0.42841 1.0000\n Se Se1 1.0 0.622911 0.942768 0.325531 1.0000\n Se Se2 1.0 0.06315700000000006 0.37225 0.176291 1.0000\n Se Se3 1.0 0.37225 0.06315700000000002 0.676291 1.0000\n Se Se4 1.0 0.942768 0.622911 0.825531 1.0000\n Se Se5 1.0 0.3606220000000001 0.8383189999999999 0.093002 1.0000\n Se Se6 1.0 0.17953999999999998 0.6620590000000001 0.3838849999999999 1.0000\n Se Se7 1.0 0.662059 0.17954 0.883885 1.0000\n Se Se8 1.0 0.8383190000000006 0.360622 0.5930019999999999 1.0000\n O O1 1.0 0.508103 0.6453939999999999 0.012881999999999998 1.0000\n O O2 1.0 0.3455010000000003 0.4927179999999998 0.482498 1.0000\n O O3 1.0 0.49271800000000016 0.3455010000000001 0.9824979999999998 1.0000\n O O4 1.0 0.6453940000000001 0.508103 0.512882 1.0000\n O O5 1.0 0.11377500000000013 0.9253609999999999 0.09436499999999999 1.0000\n O O6 1.0 0.05926399999999996 0.8934110000000001 0.42118599999999995 1.0000\n O O7 1.0 0.8934110000000006 0.05926399999999995 0.921186 1.0000\n O O8 1.0 0.9253609999999999 0.11377500000000002 0.594365 1.0000\n O O9 1.0 0.636899 0.9278469999999999 0.18895199999999995 1.0000\n O O10 1.0 0.07166700000000004 0.36600599999999994 0.3128679999999999 1.0000\n O O11 1.0 0.36600599999999994 0.07166699999999997 0.812868 1.0000\n O O12 1.0 0.927847 0.636899 0.688952 1.0000\n O O13 1.0 0.391421 0.990729 0.4257 1.0000\n O O14 1.0 0.013082000000000005 0.603977 0.07557 1.0000\n O O15 1.0 0.603977 0.013082000000000009 0.57557 1.0000\n O O16 1.0 0.9907290000000002 0.39142100000000013 0.9256999999999997 1.0000\n O O17 1.0 0.6418090000000001 0.15244200000000002 0.29312199999999994 1.0000\n O O18 1.0 0.8599399999999999 0.34587399999999996 0.20651699999999998 1.0000\n O O19 1.0 0.345874 0.85994 0.706517 1.0000\n O O20 1.0 0.15244200000000005 0.641809 0.793122 1.0000\n O O21 1.0 0.394472 0.665726 0.24938899999999997 1.0000\n O O22 1.0 0.6657259999999997 0.39447199999999993 0.7493889999999999 1.0000\n Nb Nb1 1.0 0.6556653769999998 0.5806198749999999 0.553796487 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3935f46-fe63-4bb4-9bae-2f7a5b1e9155", "mp_id": "mp-767412", "action_prompt": "Insert a Ce atom in the line between atoms at indices 11 and 12, and the inserted atom must be 1.74 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Co4S8\n_chemical_formula_sum \"Li3 Co4 S8\"\n_cell_length_a 7.37482279\n_cell_length_b 7.37482279\n_cell_length_c 7.374822710000001\n_cell_angle_alpha 54.60455602\n_cell_angle_beta 54.60455602\n_cell_angle_gamma 54.60456056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6441769999999999 0.644177 0.140374 1.0000\n Li Li2 1.0 0.14037400000000003 0.644177 0.6441769999999999 1.0000\n Li Li3 1.0 0.6441770000000001 0.14037400000000008 0.6441769999999999 1.0000\n Co Co1 1.0 0.00039899999999999994 0.000399 0.000399 1.0000\n Co Co2 1.0 0.0030799999999999482 0.4953430000000001 0.495343 1.0000\n Co Co3 1.0 0.4953429999999999 0.495343 0.00308 1.0000\n Co Co4 1.0 0.49534300000000003 0.003080000000000006 0.495343 1.0000\n S S1 1.0 0.7303920000000002 0.7303919999999999 0.730392 1.0000\n S S2 1.0 0.22905099999999998 0.727099 0.229051 1.0000\n S S3 1.0 0.27090700000000006 0.7714150000000002 0.771415 1.0000\n S S4 1.0 0.7714149999999997 0.7714150000000002 0.27090699999999995 1.0000\n S S5 1.0 0.7270990000000003 0.22905100000000003 0.229051 1.0000\n S S6 1.0 0.229051 0.22905099999999998 0.727099 1.0000\n S S7 1.0 0.7714150000000001 0.270907 0.771415 1.0000\n S S8 1.0 0.270935 0.270935 0.2709349999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Co4S8Ce\n_chemical_formula_sum \"Li3 Co4 S8 Ce1\"\n_cell_length_a 7.37482279\n_cell_length_b 7.37482279\n_cell_length_c 7.374822710000001\n_cell_angle_alpha 54.60455602\n_cell_angle_beta 54.60455602\n_cell_angle_gamma 54.60456056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6441769999999999 0.644177 0.140374 1.0000\n Li Li2 1.0 0.14037400000000003 0.644177 0.6441769999999999 1.0000\n Li Li3 1.0 0.6441770000000001 0.14037400000000008 0.6441769999999999 1.0000\n Co Co1 1.0 0.00039899999999999994 0.000399 0.000399 1.0000\n Co Co2 1.0 0.0030799999999999482 0.4953430000000001 0.495343 1.0000\n Co Co3 1.0 0.4953429999999999 0.495343 0.00308 1.0000\n Co Co4 1.0 0.49534300000000003 0.003080000000000006 0.495343 1.0000\n S S1 1.0 0.7303920000000002 0.7303919999999999 0.730392 1.0000\n S S2 1.0 0.22905099999999998 0.727099 0.229051 1.0000\n S S3 1.0 0.27090700000000006 0.7714150000000002 0.771415 1.0000\n S S4 1.0 0.7714149999999997 0.7714150000000002 0.27090699999999995 1.0000\n S S5 1.0 0.7270990000000003 0.22905100000000003 0.229051 1.0000\n S S6 1.0 0.229051 0.22905099999999998 0.727099 1.0000\n S S7 1.0 0.7714150000000001 0.270907 0.771415 1.0000\n S S8 1.0 0.270935 0.270935 0.2709349999999999 1.0000\n Ce Ce1 1.0 0.4696081840000001 0.22905099999999995 0.4865418160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee73f2f3-e85b-4838-b312-b90ddf95f34a", "mp_id": "mp-1193190", "action_prompt": "Insert a Os atom in the line between atoms at indices 24 and 12, and the inserted atom must be 2.06 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cr6O18\n_chemical_formula_sum \"K4 Cr6 O18\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cr6O18Os\n_chemical_formula_sum \"K4 Cr6 O18 Os1\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n Os Os1 1.0 0.525106375 0.7223248499999999 0.7410857 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bea10b11-7aec-4075-9702-83c5967fae6e", "mp_id": "mp-1246736", "action_prompt": "Insert a Co atom in the line between atoms at indices 1 and 10, and the inserted atom must be 1.58 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6V2N6\n_chemical_formula_sum \"Mn6 V2 N6\"\n_cell_length_a 6.87298802\n_cell_length_b 6.82548822\n_cell_length_c 3.902309\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.80338612999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.8450670000000001 0.6896180000000002 0.25 1.0000\n Mn Mn2 1.0 0.845383 0.155648 0.25 1.0000\n Mn Mn3 1.0 0.30731899999999995 0.153543 0.25 1.0000\n Mn Mn4 1.0 0.15493299999999996 0.310382 0.7500000000000001 1.0000\n Mn Mn5 1.0 0.1546170000000001 0.844352 0.7500000000000001 1.0000\n Mn Mn6 1.0 0.6926809999999998 0.846457 0.7500000000000001 1.0000\n V V1 1.0 0.664527 0.332138 0.7500000000000001 1.0000\n V V2 1.0 0.33547299999999985 0.667862 0.25 1.0000\n N N1 1.0 0.823744 0.645212 0.7500000000000001 1.0000\n N N2 1.0 0.8242229999999999 0.178887 0.7500000000000001 1.0000\n N N3 1.0 0.3531 0.17643900000000004 0.7500000000000001 1.0000\n N N4 1.0 0.17625600000000002 0.3547880000000001 0.25 1.0000\n N N5 1.0 0.1757770000000001 0.8211130000000001 0.25 1.0000\n N N6 1.0 0.6469 0.8235610000000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6V2N6Co\n_chemical_formula_sum \"Mn6 V2 N6 Co1\"\n_cell_length_a 6.87298802\n_cell_length_b 6.82548822\n_cell_length_c 3.902309\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.80338612999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.8450670000000001 0.6896180000000002 0.25 1.0000\n Mn Mn2 1.0 0.845383 0.155648 0.25 1.0000\n Mn Mn3 1.0 0.30731899999999995 0.153543 0.25 1.0000\n Mn Mn4 1.0 0.15493299999999996 0.310382 0.7500000000000001 1.0000\n Mn Mn5 1.0 0.1546170000000001 0.844352 0.7500000000000001 1.0000\n Mn Mn6 1.0 0.6926809999999998 0.846457 0.7500000000000001 1.0000\n V V1 1.0 0.664527 0.332138 0.7500000000000001 1.0000\n V V2 1.0 0.33547299999999985 0.667862 0.25 1.0000\n N N1 1.0 0.823744 0.645212 0.7500000000000001 1.0000\n N N2 1.0 0.8242229999999999 0.178887 0.7500000000000001 1.0000\n N N3 1.0 0.3531 0.17643900000000004 0.7500000000000001 1.0000\n N N4 1.0 0.17625600000000002 0.3547880000000001 0.25 1.0000\n N N5 1.0 0.1757770000000001 0.8211130000000001 0.25 1.0000\n N N6 1.0 0.6469 0.8235610000000001 0.25 1.0000\n Co Co1 1.0 0.649454366 0.16392281800000003 0.4490000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e618e4c0-0e35-45e5-90bd-98fa0e4b78af", "mp_id": "mp-1246871", "action_prompt": "Insert a Pd atom in the line between atoms at indices 7 and 10, and the inserted atom must be 3.30 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Mg2Mn2S8\n_chemical_formula_sum \"Dy2 Mg2 Mn2 S8\"\n_cell_length_a 7.74106626\n_cell_length_b 7.55652854\n_cell_length_c 7.55628571\n_cell_angle_alpha 60.18353225\n_cell_angle_beta 59.17145785\n_cell_angle_gamma 59.20400401999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49998200000000015 0.49999599999999994 0.49998800000000004 1.0000\n Dy Dy2 1.0 3.09999999999548e-05 0.4999990000000001 0.500045 1.0000\n Mg Mg1 1.0 0.875885 0.874071 0.874193 1.0000\n Mg Mg2 1.0 0.12407000000000001 0.12595699999999999 0.125885 1.0000\n Mn Mn1 1.0 0.5001640000000002 0.5000309999999999 0.999668 1.0000\n Mn Mn2 1.0 0.499933 0.9998899999999998 0.500049 1.0000\n S S1 1.0 0.715028 0.755105 0.7552710000000001 1.0000\n S S2 1.0 0.270399 0.23163599999999998 0.7274430000000001 1.0000\n S S3 1.0 0.270541 0.727462 0.231649 1.0000\n S S4 1.0 0.7253460000000004 0.244735 0.245002 1.0000\n S S5 1.0 0.7294580000000007 0.272548 0.768359 1.0000\n S S6 1.0 0.2746050000000001 0.7552819999999998 0.755052 1.0000\n S S7 1.0 0.28494600000000014 0.24492499999999998 0.244792 1.0000\n S S8 1.0 0.729617 0.768356 0.272604 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Mg2Mn2S8Pd\n_chemical_formula_sum \"Dy2 Mg2 Mn2 S8 Pd1\"\n_cell_length_a 7.74106626\n_cell_length_b 7.55652854\n_cell_length_c 7.55628571\n_cell_angle_alpha 60.18353225\n_cell_angle_beta 59.17145785\n_cell_angle_gamma 59.20400401999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49998200000000015 0.49999599999999994 0.49998800000000004 1.0000\n Dy Dy2 1.0 3.09999999999548e-05 0.4999990000000001 0.500045 1.0000\n Mg Mg1 1.0 0.875885 0.874071 0.874193 1.0000\n Mg Mg2 1.0 0.12407000000000001 0.12595699999999999 0.125885 1.0000\n Mn Mn1 1.0 0.5001640000000002 0.5000309999999999 0.999668 1.0000\n Mn Mn2 1.0 0.499933 0.9998899999999998 0.500049 1.0000\n S S1 1.0 0.715028 0.755105 0.7552710000000001 1.0000\n S S2 1.0 0.270399 0.23163599999999998 0.7274430000000001 1.0000\n S S3 1.0 0.270541 0.727462 0.231649 1.0000\n S S4 1.0 0.7253460000000004 0.244735 0.245002 1.0000\n S S5 1.0 0.7294580000000007 0.272548 0.768359 1.0000\n S S6 1.0 0.2746050000000001 0.7552819999999998 0.755052 1.0000\n S S7 1.0 0.28494600000000014 0.24492499999999998 0.244792 1.0000\n S S8 1.0 0.729617 0.768356 0.272604 1.0000\n Pd Pd1 1.0 0.6592219730000004 0.26628846400000006 0.762098852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7aa9673b-4591-4e5e-8a78-2756aa91ff69", "mp_id": "mp-1213897", "action_prompt": "Insert a La atom in the line between atoms at indices 9 and 12, and the inserted atom must be 2.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4W4O8\n_chemical_formula_sum \"Ca4 W4 O8\"\n_cell_length_a 7.39204584\n_cell_length_b 7.39204584\n_cell_length_c 7.39204584\n_cell_angle_alpha 129.86715672\n_cell_angle_beta 129.86715672\n_cell_angle_gamma 73.61922588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8750000000000002 0.6249999999999997 0.25 1.0000\n Ca Ca2 1.0 0.37500000000000006 0.6249999999999997 0.75 1.0000\n Ca Ca3 1.0 0.37500000000000006 0.6249999999999997 0.25 1.0000\n Ca Ca4 1.0 0.37499999999999994 0.12500000000000003 0.75 1.0000\n W W1 1.0 0.37499999999999994 0.12499999999999996 0.25 1.0000\n W W2 1.0 0.875 0.12500000000000003 0.75 1.0000\n W W3 1.0 0.8750000000000001 0.12499999999999996 0.25 1.0000\n W W4 1.0 0.8750000000000002 0.6249999999999997 0.75 1.0000\n O O1 1.0 0.17572000000000002 0.3998209999999999 0.224101 1.0000\n O O2 1.0 0.17572000000000007 0.9516189999999997 0.775899 1.0000\n O O3 1.0 0.14982100000000007 0.4257199999999998 0.724101 1.0000\n O O4 1.0 0.57428 0.8501789999999998 0.275899 1.0000\n O O5 1.0 0.701619 0.4257199999999998 0.275899 1.0000\n O O6 1.0 0.57428 0.29838099999999984 0.724101 1.0000\n O O7 1.0 0.600179 0.8242799999999999 0.775899 1.0000\n O O8 1.0 0.048381000000000035 0.8242799999999999 0.224101 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4W4O8La\n_chemical_formula_sum \"Ca4 W4 O8 La1\"\n_cell_length_a 7.39204584\n_cell_length_b 7.39204584\n_cell_length_c 7.39204584\n_cell_angle_alpha 129.86715672\n_cell_angle_beta 129.86715672\n_cell_angle_gamma 73.61922588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8750000000000002 0.6249999999999997 0.25 1.0000\n Ca Ca2 1.0 0.37500000000000006 0.6249999999999997 0.75 1.0000\n Ca Ca3 1.0 0.37500000000000006 0.6249999999999997 0.25 1.0000\n Ca Ca4 1.0 0.37499999999999994 0.12500000000000003 0.75 1.0000\n W W1 1.0 0.37499999999999994 0.12499999999999996 0.25 1.0000\n W W2 1.0 0.875 0.12500000000000003 0.75 1.0000\n W W3 1.0 0.8750000000000001 0.12499999999999996 0.25 1.0000\n W W4 1.0 0.8750000000000002 0.6249999999999997 0.75 1.0000\n O O1 1.0 0.17572000000000002 0.3998209999999999 0.224101 1.0000\n O O2 1.0 0.17572000000000007 0.9516189999999997 0.775899 1.0000\n O O3 1.0 0.14982100000000007 0.4257199999999998 0.724101 1.0000\n O O4 1.0 0.57428 0.8501789999999998 0.275899 1.0000\n O O5 1.0 0.701619 0.4257199999999998 0.275899 1.0000\n O O6 1.0 0.57428 0.29838099999999984 0.724101 1.0000\n O O7 1.0 0.600179 0.8242799999999999 0.775899 1.0000\n O O8 1.0 0.048381000000000035 0.8242799999999999 0.224101 1.0000\n La La1 1.0 0.40080477200000003 0.7265342279999998 0.561899 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67cf6f5e-14d9-4db7-94c1-3f58324da332", "mp_id": "mp-1208000", "action_prompt": "Insert a Re atom in the line between atoms at indices 7 and 18, and the inserted atom must be 0.53 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm2CuGe4O12\n_chemical_formula_sum \"Tm2 Cu1 Ge4 O12\"\n_cell_length_a 4.983862\n_cell_length_b 7.19407863\n_cell_length_c 7.9632799\n_cell_angle_alpha 113.99763921\n_cell_angle_beta 87.05121009\n_cell_angle_gamma 102.37933051\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.960475 0.770477 0.54823 1.0000\n Tm Tm2 1.0 0.03952500000000001 0.22952300000000006 0.45177000000000017 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.420552 0.6202240000000001 0.7921460000000002 1.0000\n Ge Ge2 1.0 0.579448 0.379776 0.207854 1.0000\n Ge Ge3 1.0 0.543357 0.16437200000000005 0.7764570000000001 1.0000\n Ge Ge4 1.0 0.45664299999999997 0.8356279999999999 0.223543 1.0000\n O O1 1.0 0.746136 0.777294 0.801183 1.0000\n O O2 1.0 0.253864 0.222706 0.198817 1.0000\n O O3 1.0 0.736092 0.29371699999999995 0.991069 1.0000\n O O4 1.0 0.26390800000000003 0.706283 0.008931 1.0000\n O O5 1.0 0.7891460000000001 0.42823100000000003 0.39598500000000003 1.0000\n O O6 1.0 0.21085400000000004 0.571769 0.6040150000000003 1.0000\n O O7 1.0 0.751995 0.00984100000000004 0.2066310000000001 1.0000\n O O8 1.0 0.248005 0.9901590000000001 0.7933690000000003 1.0000\n O O9 1.0 0.4188669999999999 0.345489 0.7147510000000001 1.0000\n O O10 1.0 0.5811330000000001 0.654511 0.285249 1.0000\n O O11 1.0 0.778246 0.064217 0.608344 1.0000\n O O12 1.0 0.22175399999999998 0.9357829999999999 0.391656 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm2CuGe4O12Re\n_chemical_formula_sum \"Tm2 Cu1 Ge4 O12 Re1\"\n_cell_length_a 4.983862\n_cell_length_b 7.19407863\n_cell_length_c 7.9632799\n_cell_angle_alpha 113.99763921\n_cell_angle_beta 87.05121009\n_cell_angle_gamma 102.37933051\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.960475 0.770477 0.54823 1.0000\n Tm Tm2 1.0 0.03952500000000001 0.22952300000000006 0.45177000000000017 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.420552 0.6202240000000001 0.7921460000000002 1.0000\n Ge Ge2 1.0 0.579448 0.379776 0.207854 1.0000\n Ge Ge3 1.0 0.543357 0.16437200000000005 0.7764570000000001 1.0000\n Ge Ge4 1.0 0.45664299999999997 0.8356279999999999 0.223543 1.0000\n O O1 1.0 0.746136 0.777294 0.801183 1.0000\n O O2 1.0 0.253864 0.222706 0.198817 1.0000\n O O3 1.0 0.736092 0.29371699999999995 0.991069 1.0000\n O O4 1.0 0.26390800000000003 0.706283 0.008931 1.0000\n O O5 1.0 0.7891460000000001 0.42823100000000003 0.39598500000000003 1.0000\n O O6 1.0 0.21085400000000004 0.571769 0.6040150000000003 1.0000\n O O7 1.0 0.751995 0.00984100000000004 0.2066310000000001 1.0000\n O O8 1.0 0.248005 0.9901590000000001 0.7933690000000003 1.0000\n O O9 1.0 0.4188669999999999 0.345489 0.7147510000000001 1.0000\n O O10 1.0 0.5811330000000001 0.654511 0.285249 1.0000\n O O11 1.0 0.778246 0.064217 0.608344 1.0000\n O O12 1.0 0.22175399999999998 0.9357829999999999 0.391656 1.0000\n Re Re1 1.0 0.689502744 0.7944108120000001 0.756954084 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8bb54cb-a509-4190-8a99-1fe0c6db9595", "mp_id": "mp-651997", "action_prompt": "Insert a Mt atom in the line between atoms at indices 6 and 19, and the inserted atom must be 4.06 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Ge8O32\n_chemical_formula_sum \"Fe12 Ge8 O32\"\n_cell_length_a 8.471589\n_cell_length_b 8.627237\n_cell_length_c 9.341011200000002\n_cell_angle_alpha 62.332983270000014\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8834420000000002 0.6574000000000001 0.636905 1.0000\n Fe Fe2 1.0 0.359297 0.928151 0.10988400000000004 1.0000\n Fe Fe3 1.0 0.11486 0.19489200000000004 0.127056 1.0000\n Fe Fe4 1.0 0.383442 0.3426 0.863095 1.0000\n Fe Fe5 1.0 0.11655800000000002 0.3426 0.363095 1.0000\n Fe Fe6 1.0 0.640703 0.07184899999999983 0.8901160000000004 1.0000\n Fe Fe7 1.0 0.61486 0.805108 0.372944 1.0000\n Fe Fe8 1.0 0.140703 0.9281509999999997 0.609884 1.0000\n Fe Fe9 1.0 0.616558 0.6574 0.13690500000000003 1.0000\n Fe Fe10 1.0 0.88514 0.805108 0.872944 1.0000\n Fe Fe11 1.0 0.38514 0.19489199999999984 0.6270560000000003 1.0000\n Fe Fe12 1.0 0.859297 0.071849 0.390116 1.0000\n Ge Ge1 1.0 0.248347 0.62933 0.988286 1.0000\n Ge Ge2 1.0 0.748347 0.37067 0.511714 1.0000\n Ge Ge3 1.0 0.751653 0.37067 0.011714 1.0000\n Ge Ge4 1.0 0.251653 0.6293299999999998 0.48828600000000005 1.0000\n Ge Ge5 1.0 0.48028800000000005 0.21998800000000004 0.26660100000000014 1.0000\n Ge Ge6 1.0 0.519712 0.7800119999999999 0.7333990000000004 1.0000\n Ge Ge7 1.0 0.980288 0.780012 0.233399 1.0000\n Ge Ge8 1.0 0.019712000000000007 0.21998800000000002 0.766601 1.0000\n O O1 1.0 0.621907 0.051855999999999985 0.364551 1.0000\n O O2 1.0 0.650894 0.565996 0.385082 1.0000\n O O3 1.0 0.849106 0.565996 0.885082 1.0000\n O O4 1.0 0.878093 0.05185600000000004 0.864551 1.0000\n O O5 1.0 0.108731 0.5916 0.36017 1.0000\n O O6 1.0 0.627075 0.7071690000000002 0.615288 1.0000\n O O7 1.0 0.902769 0.9129700000000005 0.627145 1.0000\n O O8 1.0 0.097231 0.0870299999999999 0.37285500000000016 1.0000\n O O9 1.0 0.119293 0.796902 0.860127 1.0000\n O O10 1.0 0.349106 0.43400399999999995 0.614918 1.0000\n O O11 1.0 0.880707 0.203098 0.139873 1.0000\n O O12 1.0 0.608731 0.40840000000000004 0.13983 1.0000\n O O13 1.0 0.372925 0.29283100000000006 0.384712 1.0000\n O O14 1.0 0.8729250000000001 0.7071690000000003 0.11528800000000004 1.0000\n O O15 1.0 0.36873 0.702976 0.098483 1.0000\n O O16 1.0 0.13127 0.702976 0.598483 1.0000\n O O17 1.0 0.402769 0.0870299999999999 0.8728550000000003 1.0000\n O O18 1.0 0.63127 0.29702400000000007 0.9015170000000001 1.0000\n O O19 1.0 0.380707 0.796902 0.360127 1.0000\n O O20 1.0 0.378093 0.9481440000000001 0.635449 1.0000\n O O21 1.0 0.139643 0.17294000000000004 0.631841 1.0000\n O O22 1.0 0.639643 0.8270600000000001 0.868159 1.0000\n O O23 1.0 0.86873 0.29702400000000007 0.4015170000000001 1.0000\n O O24 1.0 0.860357 0.8270600000000001 0.368159 1.0000\n O O25 1.0 0.121907 0.9481440000000001 0.135449 1.0000\n O O26 1.0 0.150894 0.4340040000000003 0.114918 1.0000\n O O27 1.0 0.619293 0.203098 0.639873 1.0000\n O O28 1.0 0.8912690000000002 0.4083999999999998 0.6398300000000003 1.0000\n O O29 1.0 0.127075 0.2928310000000001 0.8847120000000004 1.0000\n O O30 1.0 0.360357 0.17294 0.131841 1.0000\n O O31 1.0 0.597231 0.9129700000000005 0.127145 1.0000\n O O32 1.0 0.391269 0.5916 0.86017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Ge8O32Mt\n_chemical_formula_sum \"Fe12 Ge8 O32 Mt1\"\n_cell_length_a 8.471589\n_cell_length_b 8.627237\n_cell_length_c 9.341011200000002\n_cell_angle_alpha 62.332983270000014\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8834420000000002 0.6574000000000001 0.636905 1.0000\n Fe Fe2 1.0 0.359297 0.928151 0.10988400000000004 1.0000\n Fe Fe3 1.0 0.11486 0.19489200000000004 0.127056 1.0000\n Fe Fe4 1.0 0.383442 0.3426 0.863095 1.0000\n Fe Fe5 1.0 0.11655800000000002 0.3426 0.363095 1.0000\n Fe Fe6 1.0 0.640703 0.07184899999999983 0.8901160000000004 1.0000\n Fe Fe7 1.0 0.61486 0.805108 0.372944 1.0000\n Fe Fe8 1.0 0.140703 0.9281509999999997 0.609884 1.0000\n Fe Fe9 1.0 0.616558 0.6574 0.13690500000000003 1.0000\n Fe Fe10 1.0 0.88514 0.805108 0.872944 1.0000\n Fe Fe11 1.0 0.38514 0.19489199999999984 0.6270560000000003 1.0000\n Fe Fe12 1.0 0.859297 0.071849 0.390116 1.0000\n Ge Ge1 1.0 0.248347 0.62933 0.988286 1.0000\n Ge Ge2 1.0 0.748347 0.37067 0.511714 1.0000\n Ge Ge3 1.0 0.751653 0.37067 0.011714 1.0000\n Ge Ge4 1.0 0.251653 0.6293299999999998 0.48828600000000005 1.0000\n Ge Ge5 1.0 0.48028800000000005 0.21998800000000004 0.26660100000000014 1.0000\n Ge Ge6 1.0 0.519712 0.7800119999999999 0.7333990000000004 1.0000\n Ge Ge7 1.0 0.980288 0.780012 0.233399 1.0000\n Ge Ge8 1.0 0.019712000000000007 0.21998800000000002 0.766601 1.0000\n O O1 1.0 0.621907 0.051855999999999985 0.364551 1.0000\n O O2 1.0 0.650894 0.565996 0.385082 1.0000\n O O3 1.0 0.849106 0.565996 0.885082 1.0000\n O O4 1.0 0.878093 0.05185600000000004 0.864551 1.0000\n O O5 1.0 0.108731 0.5916 0.36017 1.0000\n O O6 1.0 0.627075 0.7071690000000002 0.615288 1.0000\n O O7 1.0 0.902769 0.9129700000000005 0.627145 1.0000\n O O8 1.0 0.097231 0.0870299999999999 0.37285500000000016 1.0000\n O O9 1.0 0.119293 0.796902 0.860127 1.0000\n O O10 1.0 0.349106 0.43400399999999995 0.614918 1.0000\n O O11 1.0 0.880707 0.203098 0.139873 1.0000\n O O12 1.0 0.608731 0.40840000000000004 0.13983 1.0000\n O O13 1.0 0.372925 0.29283100000000006 0.384712 1.0000\n O O14 1.0 0.8729250000000001 0.7071690000000003 0.11528800000000004 1.0000\n O O15 1.0 0.36873 0.702976 0.098483 1.0000\n O O16 1.0 0.13127 0.702976 0.598483 1.0000\n O O17 1.0 0.402769 0.0870299999999999 0.8728550000000003 1.0000\n O O18 1.0 0.63127 0.29702400000000007 0.9015170000000001 1.0000\n O O19 1.0 0.380707 0.796902 0.360127 1.0000\n O O20 1.0 0.378093 0.9481440000000001 0.635449 1.0000\n O O21 1.0 0.139643 0.17294000000000004 0.631841 1.0000\n O O22 1.0 0.639643 0.8270600000000001 0.868159 1.0000\n O O23 1.0 0.86873 0.29702400000000007 0.4015170000000001 1.0000\n O O24 1.0 0.860357 0.8270600000000001 0.368159 1.0000\n O O25 1.0 0.121907 0.9481440000000001 0.135449 1.0000\n O O26 1.0 0.150894 0.4340040000000003 0.114918 1.0000\n O O27 1.0 0.619293 0.203098 0.639873 1.0000\n O O28 1.0 0.8912690000000002 0.4083999999999998 0.6398300000000003 1.0000\n O O29 1.0 0.127075 0.2928310000000001 0.8847120000000004 1.0000\n O O30 1.0 0.360357 0.17294 0.131841 1.0000\n O O31 1.0 0.597231 0.9129700000000005 0.127145 1.0000\n O O32 1.0 0.391269 0.5916 0.86017 1.0000\n Mt Mt1 1.0 0.26312753199999994 0.45930208 0.605595287 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bebf79b-3b9f-425c-8dc6-bda609924828", "mp_id": "mp-861612", "action_prompt": "Insert a B atom in the line between atoms at indices 16 and 6, and the inserted atom must be 3.46 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16\n_chemical_formula_sum \"Cr2 Fe2 P4 O16\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16B\n_chemical_formula_sum \"Cr2 Fe2 P4 O16 B1\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n B B1 1.0 0.38599999999999995 0.289174056 0.416018424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa5b2afd-07fb-48ed-bf33-6f0461ad0246", "mp_id": "mp-771136", "action_prompt": "Insert a Gd atom in the line between atoms at indices 27 and 12, and the inserted atom must be 2.19 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Se6O24\n_chemical_formula_sum \"Ho4 Se6 O24\"\n_cell_length_a 9.83310587\n_cell_length_b 9.83317571\n_cell_length_c 9.83311331\n_cell_angle_alpha 58.05414921999998\n_cell_angle_beta 58.05380574\n_cell_angle_gamma 58.05413616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.64315232 0.64315685 0.64315682 1.0000\n Ho Ho2 1.0 0.3568435399999997 0.356846 0.35684242 1.0000\n Ho Ho3 1.0 0.1431506 0.14315666 0.14315829 1.0000\n Ho Ho4 1.0 0.8568472499999998 0.8568389499999999 0.8568462 1.0000\n Se Se1 1.0 0.74999796 0.0359017 0.46409712 1.0000\n Se Se2 1.0 0.96409277 0.53589978 0.25000332 1.0000\n Se Se3 1.0 0.53590723 0.24999441999999997 0.96409983 1.0000\n Se Se4 1.0 0.4640984799999999 0.74999492 0.03590915 1.0000\n Se Se5 1.0 0.035902260000000165 0.46409675000000006 0.7500014199999997 1.0000\n Se Se6 1.0 0.24999901000000002 0.96409874 0.53590212 1.0000\n O O1 1.0 0.91812761 0.06282588000000007 0.2933873699999998 1.0000\n O O2 1.0 0.77524636 0.0068009699999999965 0.63080117 1.0000\n O O3 1.0 0.9931995 0.36919303000000003 0.2247586699999999 1.0000\n O O4 1.0 0.7066122700000002 0.08187010000000008 0.9371763099999997 1.0000\n O O5 1.0 0.58187324 0.20661169000000001 0.43717435 1.0000\n O O6 1.0 0.86919398 0.49320627 0.72475498 1.0000\n O O7 1.0 0.50679988 0.27524255 0.13080565999999996 1.0000\n O O8 1.0 0.79338893 0.56282097 0.41813161 1.0000\n O O9 1.0 0.9371726499999999 0.70660465 0.08187398 1.0000\n O O10 1.0 0.56282979 0.41812373 0.79339224 1.0000\n O O11 1.0 0.3692019900000001 0.2247533900000001 0.9931946599999997 1.0000\n O O12 1.0 0.27524176 0.13080827000000003 0.506796 1.0000\n O O13 1.0 0.72475385 0.86920088 0.49319664 1.0000\n O O14 1.0 0.6308056199999998 0.77524274 0.00680038 1.0000\n O O15 1.0 0.43717918 0.58186873 0.20661315 1.0000\n O O16 1.0 0.06282287000000002 0.29339442999999993 0.91812733 1.0000\n O O17 1.0 0.2066043599999999 0.4371782 0.581872 1.0000\n O O18 1.0 0.4932009799999999 0.72475386 0.8691995499999999 1.0000\n O O19 1.0 0.13080011000000005 0.5068 0.27524546999999994 1.0000\n O O20 1.0 0.41812904000000006 0.79339763 0.56281982 1.0000\n O O21 1.0 0.29339501999999995 0.91812349 0.06282852 1.0000\n O O22 1.0 0.006799129999999948 0.6308093 0.77523934 1.0000\n O O23 1.0 0.22475878000000002 0.9932042300000001 0.3691914099999999 1.0000\n O O24 1.0 0.08187068999999995 0.93717926 0.70660372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Se6O24Gd\n_chemical_formula_sum \"Ho4 Se6 O24 Gd1\"\n_cell_length_a 9.83310587\n_cell_length_b 9.83317571\n_cell_length_c 9.83311331\n_cell_angle_alpha 58.05414921999998\n_cell_angle_beta 58.05380574\n_cell_angle_gamma 58.05413616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.64315232 0.64315685 0.64315682 1.0000\n Ho Ho2 1.0 0.3568435399999997 0.356846 0.35684242 1.0000\n Ho Ho3 1.0 0.1431506 0.14315666 0.14315829 1.0000\n Ho Ho4 1.0 0.8568472499999998 0.8568389499999999 0.8568462 1.0000\n Se Se1 1.0 0.74999796 0.0359017 0.46409712 1.0000\n Se Se2 1.0 0.96409277 0.53589978 0.25000332 1.0000\n Se Se3 1.0 0.53590723 0.24999441999999997 0.96409983 1.0000\n Se Se4 1.0 0.4640984799999999 0.74999492 0.03590915 1.0000\n Se Se5 1.0 0.035902260000000165 0.46409675000000006 0.7500014199999997 1.0000\n Se Se6 1.0 0.24999901000000002 0.96409874 0.53590212 1.0000\n O O1 1.0 0.91812761 0.06282588000000007 0.2933873699999998 1.0000\n O O2 1.0 0.77524636 0.0068009699999999965 0.63080117 1.0000\n O O3 1.0 0.9931995 0.36919303000000003 0.2247586699999999 1.0000\n O O4 1.0 0.7066122700000002 0.08187010000000008 0.9371763099999997 1.0000\n O O5 1.0 0.58187324 0.20661169000000001 0.43717435 1.0000\n O O6 1.0 0.86919398 0.49320627 0.72475498 1.0000\n O O7 1.0 0.50679988 0.27524255 0.13080565999999996 1.0000\n O O8 1.0 0.79338893 0.56282097 0.41813161 1.0000\n O O9 1.0 0.9371726499999999 0.70660465 0.08187398 1.0000\n O O10 1.0 0.56282979 0.41812373 0.79339224 1.0000\n O O11 1.0 0.3692019900000001 0.2247533900000001 0.9931946599999997 1.0000\n O O12 1.0 0.27524176 0.13080827000000003 0.506796 1.0000\n O O13 1.0 0.72475385 0.86920088 0.49319664 1.0000\n O O14 1.0 0.6308056199999998 0.77524274 0.00680038 1.0000\n O O15 1.0 0.43717918 0.58186873 0.20661315 1.0000\n O O16 1.0 0.06282287000000002 0.29339442999999993 0.91812733 1.0000\n O O17 1.0 0.2066043599999999 0.4371782 0.581872 1.0000\n O O18 1.0 0.4932009799999999 0.72475386 0.8691995499999999 1.0000\n O O19 1.0 0.13080011000000005 0.5068 0.27524546999999994 1.0000\n O O20 1.0 0.41812904000000006 0.79339763 0.56281982 1.0000\n O O21 1.0 0.29339501999999995 0.91812349 0.06282852 1.0000\n O O22 1.0 0.006799129999999948 0.6308093 0.77523934 1.0000\n O O23 1.0 0.22475878000000002 0.9932042300000001 0.3691914099999999 1.0000\n O O24 1.0 0.08187068999999995 0.93717926 0.70660372 1.0000\n Gd Gd1 1.0 0.6497005167599998 0.61346332021 0.6674895545599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36b8ce95-6ff0-407d-8219-274e39d7b41d", "mp_id": "mp-1650920", "action_prompt": "Insert a Fe atom in the line between atoms at indices 11 and 18, and the inserted atom must be 1.58 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrLa4Cr5O15\n_chemical_formula_sum \"Sr1 La4 Cr5 O15\"\n_cell_length_a 5.55545134\n_cell_length_b 6.786953540000001\n_cell_length_c 8.73338731\n_cell_angle_alpha 104.83756037999999\n_cell_angle_beta 108.43716370999998\n_cell_angle_gamma 89.72173928000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.40168800000000005 0.09917699999999996 0.802732 1.0000\n La La1 1.0 0.0025729999999999998 0.51168 0.000362 1.0000\n La La2 1.0 0.802564 0.693245 0.603065 1.0000\n La La3 1.0 0.5967630000000002 0.894406 0.197552 1.0000\n La La4 1.0 0.19668699999999997 0.30463 0.393784 1.0000\n Cr Cr1 1.0 0.600031 0.39831 0.199824 1.0000\n Cr Cr2 1.0 0.20025500000000007 0.8032289999999997 0.4016390000000002 1.0000\n Cr Cr3 1.0 0.400326 0.598149 0.798726 1.0000\n Cr Cr4 1.0 0.7998299999999999 0.198075 0.599989 1.0000\n Cr Cr5 1.0 7.4e-05 0.001823 0.000104 1.0000\n O O1 1.0 0.896749 0.10102299999999997 0.793315 1.0000\n O O2 1.0 0.9000100000000001 0.6014219999999999 0.302548 1.0000\n O O3 1.0 0.398744 0.599534 0.301602 1.0000\n O O4 1.0 0.70512 0.30718199999999984 0.409351 1.0000\n O O5 1.0 0.096271 0.8908139999999999 0.194953 1.0000\n O O6 1.0 0.297111 0.6938149999999998 0.596541 1.0000\n O O7 1.0 0.502879 0.5064899999999999 0.004214 1.0000\n O O8 1.0 0.088215 0.4053919999999999 0.698136 1.0000\n O O9 1.0 0.708579 0.7904339999999997 0.89852 1.0000\n O O10 1.0 0.6092900000000002 0.400934 0.6962790000000003 1.0000\n O O11 1.0 0.196342 0.792923 0.901127 1.0000\n O O12 1.0 0.301633 0.19846 0.110746 1.0000\n O O13 1.0 0.502099 0.004009999999999986 0.490636 1.0000\n O O14 1.0 0.986411 0.006277000000000012 0.49308 1.0000\n O O15 1.0 0.809756 0.19856499999999996 0.111177 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrLa4Cr5O15Fe\n_chemical_formula_sum \"Sr1 La4 Cr5 O15 Fe1\"\n_cell_length_a 5.55545134\n_cell_length_b 6.786953540000001\n_cell_length_c 8.73338731\n_cell_angle_alpha 104.83756037999999\n_cell_angle_beta 108.43716370999998\n_cell_angle_gamma 89.72173928000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.40168800000000005 0.09917699999999996 0.802732 1.0000\n La La1 1.0 0.0025729999999999998 0.51168 0.000362 1.0000\n La La2 1.0 0.802564 0.693245 0.603065 1.0000\n La La3 1.0 0.5967630000000002 0.894406 0.197552 1.0000\n La La4 1.0 0.19668699999999997 0.30463 0.393784 1.0000\n Cr Cr1 1.0 0.600031 0.39831 0.199824 1.0000\n Cr Cr2 1.0 0.20025500000000007 0.8032289999999997 0.4016390000000002 1.0000\n Cr Cr3 1.0 0.400326 0.598149 0.798726 1.0000\n Cr Cr4 1.0 0.7998299999999999 0.198075 0.599989 1.0000\n Cr Cr5 1.0 7.4e-05 0.001823 0.000104 1.0000\n O O1 1.0 0.896749 0.10102299999999997 0.793315 1.0000\n O O2 1.0 0.9000100000000001 0.6014219999999999 0.302548 1.0000\n O O3 1.0 0.398744 0.599534 0.301602 1.0000\n O O4 1.0 0.70512 0.30718199999999984 0.409351 1.0000\n O O5 1.0 0.096271 0.8908139999999999 0.194953 1.0000\n O O6 1.0 0.297111 0.6938149999999998 0.596541 1.0000\n O O7 1.0 0.502879 0.5064899999999999 0.004214 1.0000\n O O8 1.0 0.088215 0.4053919999999999 0.698136 1.0000\n O O9 1.0 0.708579 0.7904339999999997 0.89852 1.0000\n O O10 1.0 0.6092900000000002 0.400934 0.6962790000000003 1.0000\n O O11 1.0 0.196342 0.792923 0.901127 1.0000\n O O12 1.0 0.301633 0.19846 0.110746 1.0000\n O O13 1.0 0.502099 0.004009999999999986 0.490636 1.0000\n O O14 1.0 0.986411 0.006277000000000012 0.49308 1.0000\n O O15 1.0 0.809756 0.19856499999999996 0.111177 1.0000\n Fe Fe1 1.0 0.8446864410000001 0.6560464679999998 0.474783908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "012f0d94-505b-43d6-bee4-e7bc7a938217", "mp_id": "mp-754097", "action_prompt": "Insert a Bk atom in the line between atoms at indices 27 and 15, and the inserted atom must be 0.73 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4B4O16\n_chemical_formula_sum \"Li8 Fe4 B4 O16\"\n_cell_length_a 5.03732664\n_cell_length_b 10.07299094\n_cell_length_c 6.172451\n_cell_angle_alpha 90.00003662999998\n_cell_angle_beta 90.00001758\n_cell_angle_gamma 92.06799145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.304647 0.347681 0.499993 1.0000\n Li Li2 1.0 0.304645 0.847683 0.499993 1.0000\n Li Li3 1.0 0.695353 0.15232 0.999993 1.0000\n Li Li4 1.0 0.695354 0.652318 0.999993 1.0000\n Li Li5 1.0 0.174298 0.087142 0.749984 1.0000\n Li Li6 1.0 0.174297 0.587141 0.749985 1.0000\n Li Li7 1.0 0.825701 0.412858 0.249984 1.0000\n Li Li8 1.0 0.825703 0.91286 0.249985 1.0000\n Fe Fe1 1.0 0.315737 0.8422639999999999 0.00018300000000000003 1.0000\n Fe Fe2 1.0 0.684273 0.65773 0.500183 1.0000\n Fe Fe3 1.0 0.31579 0.342227 0.000165 1.0000\n Fe Fe4 1.0 0.68421 0.157769 0.500168 1.0000\n B B1 1.0 0.180934 0.090473 0.249985 1.0000\n B B2 1.0 0.180932 0.590472 0.249984 1.0000\n B B3 1.0 0.8190649999999999 0.409527 0.749985 1.0000\n B B4 1.0 0.8190670000000001 0.909529 0.749984 1.0000\n O O1 1.0 0.219008 0.443199 0.242245 1.0000\n O O2 1.0 0.219008 0.943202 0.242248 1.0000\n O O3 1.0 0.113655 0.39049 0.7576760000000001 1.0000\n O O4 1.0 0.11365399999999999 0.890495 0.75767 1.0000\n O O5 1.0 0.886344 0.10951000000000001 0.257676 1.0000\n O O6 1.0 0.886346 0.609506 0.25767 1.0000\n O O7 1.0 0.780991 0.05680199999999999 0.7422450000000002 1.0000\n O O8 1.0 0.780991 0.556799 0.742248 1.0000\n O O9 1.0 0.293842 0.15359 0.049445 1.0000\n O O10 1.0 0.293842 0.653584 0.049443 1.0000\n O O11 1.0 0.692692 0.353142 0.9505 1.0000\n O O12 1.0 0.6927 0.853145 0.950499 1.0000\n O O13 1.0 0.706157 0.346411 0.549445 1.0000\n O O14 1.0 0.706157 0.846417 0.549443 1.0000\n O O15 1.0 0.307307 0.146858 0.4505 1.0000\n O O16 1.0 0.307299 0.646855 0.4505 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4B4O16Bk\n_chemical_formula_sum \"Li8 Fe4 B4 O16 Bk1\"\n_cell_length_a 5.03732664\n_cell_length_b 10.07299094\n_cell_length_c 6.172451\n_cell_angle_alpha 90.00003662999998\n_cell_angle_beta 90.00001758\n_cell_angle_gamma 92.06799145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.304647 0.347681 0.499993 1.0000\n Li Li2 1.0 0.304645 0.847683 0.499993 1.0000\n Li Li3 1.0 0.695353 0.15232 0.999993 1.0000\n Li Li4 1.0 0.695354 0.652318 0.999993 1.0000\n Li Li5 1.0 0.174298 0.087142 0.749984 1.0000\n Li Li6 1.0 0.174297 0.587141 0.749985 1.0000\n Li Li7 1.0 0.825701 0.412858 0.249984 1.0000\n Li Li8 1.0 0.825703 0.91286 0.249985 1.0000\n Fe Fe1 1.0 0.315737 0.8422639999999999 0.00018300000000000003 1.0000\n Fe Fe2 1.0 0.684273 0.65773 0.500183 1.0000\n Fe Fe3 1.0 0.31579 0.342227 0.000165 1.0000\n Fe Fe4 1.0 0.68421 0.157769 0.500168 1.0000\n B B1 1.0 0.180934 0.090473 0.249985 1.0000\n B B2 1.0 0.180932 0.590472 0.249984 1.0000\n B B3 1.0 0.8190649999999999 0.409527 0.749985 1.0000\n B B4 1.0 0.8190670000000001 0.909529 0.749984 1.0000\n O O1 1.0 0.219008 0.443199 0.242245 1.0000\n O O2 1.0 0.219008 0.943202 0.242248 1.0000\n O O3 1.0 0.113655 0.39049 0.7576760000000001 1.0000\n O O4 1.0 0.11365399999999999 0.890495 0.75767 1.0000\n O O5 1.0 0.886344 0.10951000000000001 0.257676 1.0000\n O O6 1.0 0.886346 0.609506 0.25767 1.0000\n O O7 1.0 0.780991 0.05680199999999999 0.7422450000000002 1.0000\n O O8 1.0 0.780991 0.556799 0.742248 1.0000\n O O9 1.0 0.293842 0.15359 0.049445 1.0000\n O O10 1.0 0.293842 0.653584 0.049443 1.0000\n O O11 1.0 0.692692 0.353142 0.9505 1.0000\n O O12 1.0 0.6927 0.853145 0.950499 1.0000\n O O13 1.0 0.706157 0.346411 0.549445 1.0000\n O O14 1.0 0.706157 0.846417 0.549443 1.0000\n O O15 1.0 0.307307 0.146858 0.4505 1.0000\n O O16 1.0 0.307299 0.646855 0.4505 1.0000\n Bk Bk1 1.0 0.7543670960000001 0.8806603920000001 0.8526476799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5bdb195b-4e8e-42a8-bdb1-37ff85bd3529", "mp_id": "mp-760314", "action_prompt": "Insert a Eu atom in the line between atoms at indices 27 and 1, and the inserted atom must be 5.72 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O5F19Eu\n_chemical_formula_sum \"V6 O5 F19 Eu1\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n Eu Eu1 1.0 0.375296732 0.537482668 0.47199196800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5dc2253a-f2f2-4c64-b2a5-1e99a619c6ac", "mp_id": "mp-569364", "action_prompt": "Insert a Es atom in the line between atoms at indices 20 and 8, and the inserted atom must be 1.39 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be44Re2\n_chemical_formula_sum \"Be44 Re2\"\n_cell_length_a 8.13274172\n_cell_length_b 8.13274113\n_cell_length_c 8.132742219999999\n_cell_angle_alpha 60.00074062000001\n_cell_angle_beta 60.00073954\n_cell_angle_gamma 60.000751649999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.5101631999999999 0.5101632000000001 0.23985026 1.0000\n Be Be2 1.0 0.9433014799999997 0.20505586999999997 0.6758235200000001 1.0000\n Be Be3 1.0 0.67581718 0.20505768 0.6758173800000001 1.0000\n Be Be4 1.0 0.79494332 0.32418182 0.32418162 1.0000\n Be Be5 1.0 0.9999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Be Be6 1.0 0.76016452 0.48984741000000004 0.76016461 1.0000\n Be Be7 1.0 0.48984741000000004 0.7601645200000002 0.76016461 1.0000\n Be Be8 1.0 0.05669852000000005 0.79494413 0.32417648 1.0000\n Be Be9 1.0 0.48983700999999996 0.76014965 0.48983671 1.0000\n Be Be10 1.0 0.0 0.0 0.0 1.0000\n Be Be11 1.0 0.6758238899999998 0.9433013500000004 0.20505548 1.0000\n Be Be12 1.0 0.9433107 0.6758175900000002 0.6758182100000001 1.0000\n Be Be13 1.0 0.5101525899999999 0.23983548000000016 0.23983539000000004 1.0000\n Be Be14 1.0 0.05669864999999999 0.3241761100000001 0.79494352 1.0000\n Be Be15 1.0 0.23983558 0.23983558000000002 0.51015271 1.0000\n Be Be16 1.0 0.2050566799999998 0.6758181800000004 0.67581838 1.0000\n Be Be17 1.0 0.67582369 0.20505650000000006 0.94330122 1.0000\n Be Be18 1.0 0.7601496500000001 0.48983701000000024 0.48983671 1.0000\n Be Be19 1.0 0.05668930000000002 0.32418241 0.32418179 1.0000\n Be Be20 1.0 0.32417611 0.05669865 0.7949445200000002 1.0000\n Be Be21 1.0 0.32418282 0.79494232 0.32418262 1.0000\n Be Be22 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Be Be23 1.0 0.9433013499999998 0.6758238900000002 0.20505648 1.0000\n Be Be24 1.0 0.6758179399999998 0.6758179400000001 0.94331035 1.0000\n Be Be25 1.0 0.3241824099999999 0.05668930000000001 0.32418279 1.0000\n Be Be26 1.0 0.4999999999999999 0.0 0.0 1.0000\n Be Be27 1.0 0.32418206000000005 0.32418206 0.05668965 1.0000\n Be Be28 1.0 0.48983679999999985 0.4898368 0.76014974 1.0000\n Be Be29 1.0 0.20505586999999953 0.9433014800000005 0.6758235200000001 1.0000\n Be Be30 1.0 0.23985035000000005 0.51016299 0.51016329 1.0000\n Be Be31 1.0 0.0 0.5 0.0 1.0000\n Be Be32 1.0 0.7601644200000001 0.7601644200000003 0.48984729 1.0000\n Be Be33 1.0 0.79494413 0.05669852 0.32417648 1.0000\n Be Be34 1.0 0.32418171000000007 0.32418171 0.79494358 1.0000\n Be Be35 1.0 0.67581829 0.67581829 0.20505642 1.0000\n Be Be36 1.0 0.20505549999999986 0.67582369 0.94330122 1.0000\n Be Be37 1.0 0.32417630999999997 0.7949435 0.05669878 1.0000\n Be Be38 1.0 0.49999999999999967 0.5 0.0 1.0000\n Be Be39 1.0 0.7949445 0.32417631 0.05669878 1.0000\n Be Be40 1.0 0.51016299 0.23985035000000005 0.51016329 1.0000\n Be Be41 1.0 0.6758175899999994 0.9433107000000006 0.67581721 1.0000\n Be Be42 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Be Be43 1.0 0.23983547999999993 0.5101525900000001 0.23983539000000004 1.0000\n Be Be44 1.0 0.0 0.0 0.49999999999999994 1.0000\n Re Re1 1.0 0.8749999099999999 0.8750009099999999 0.8749986100000002 1.0000\n Re Re2 1.0 0.12500008999999998 0.12499909000000005 0.12500139 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be44Re2Es\n_chemical_formula_sum \"Be44 Re2 Es1\"\n_cell_length_a 8.13274172\n_cell_length_b 8.13274113\n_cell_length_c 8.132742219999999\n_cell_angle_alpha 60.00074062000001\n_cell_angle_beta 60.00073954\n_cell_angle_gamma 60.000751649999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.5101631999999999 0.5101632000000001 0.23985026 1.0000\n Be Be2 1.0 0.9433014799999997 0.20505586999999997 0.6758235200000001 1.0000\n Be Be3 1.0 0.67581718 0.20505768 0.6758173800000001 1.0000\n Be Be4 1.0 0.79494332 0.32418182 0.32418162 1.0000\n Be Be5 1.0 0.9999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Be Be6 1.0 0.76016452 0.48984741000000004 0.76016461 1.0000\n Be Be7 1.0 0.48984741000000004 0.7601645200000002 0.76016461 1.0000\n Be Be8 1.0 0.05669852000000005 0.79494413 0.32417648 1.0000\n Be Be9 1.0 0.48983700999999996 0.76014965 0.48983671 1.0000\n Be Be10 1.0 0.0 0.0 0.0 1.0000\n Be Be11 1.0 0.6758238899999998 0.9433013500000004 0.20505548 1.0000\n Be Be12 1.0 0.9433107 0.6758175900000002 0.6758182100000001 1.0000\n Be Be13 1.0 0.5101525899999999 0.23983548000000016 0.23983539000000004 1.0000\n Be Be14 1.0 0.05669864999999999 0.3241761100000001 0.79494352 1.0000\n Be Be15 1.0 0.23983558 0.23983558000000002 0.51015271 1.0000\n Be Be16 1.0 0.2050566799999998 0.6758181800000004 0.67581838 1.0000\n Be Be17 1.0 0.67582369 0.20505650000000006 0.94330122 1.0000\n Be Be18 1.0 0.7601496500000001 0.48983701000000024 0.48983671 1.0000\n Be Be19 1.0 0.05668930000000002 0.32418241 0.32418179 1.0000\n Be Be20 1.0 0.32417611 0.05669865 0.7949445200000002 1.0000\n Be Be21 1.0 0.32418282 0.79494232 0.32418262 1.0000\n Be Be22 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Be Be23 1.0 0.9433013499999998 0.6758238900000002 0.20505648 1.0000\n Be Be24 1.0 0.6758179399999998 0.6758179400000001 0.94331035 1.0000\n Be Be25 1.0 0.3241824099999999 0.05668930000000001 0.32418279 1.0000\n Be Be26 1.0 0.4999999999999999 0.0 0.0 1.0000\n Be Be27 1.0 0.32418206000000005 0.32418206 0.05668965 1.0000\n Be Be28 1.0 0.48983679999999985 0.4898368 0.76014974 1.0000\n Be Be29 1.0 0.20505586999999953 0.9433014800000005 0.6758235200000001 1.0000\n Be Be30 1.0 0.23985035000000005 0.51016299 0.51016329 1.0000\n Be Be31 1.0 0.0 0.5 0.0 1.0000\n Be Be32 1.0 0.7601644200000001 0.7601644200000003 0.48984729 1.0000\n Be Be33 1.0 0.79494413 0.05669852 0.32417648 1.0000\n Be Be34 1.0 0.32418171000000007 0.32418171 0.79494358 1.0000\n Be Be35 1.0 0.67581829 0.67581829 0.20505642 1.0000\n Be Be36 1.0 0.20505549999999986 0.67582369 0.94330122 1.0000\n Be Be37 1.0 0.32417630999999997 0.7949435 0.05669878 1.0000\n Be Be38 1.0 0.49999999999999967 0.5 0.0 1.0000\n Be Be39 1.0 0.7949445 0.32417631 0.05669878 1.0000\n Be Be40 1.0 0.51016299 0.23985035000000005 0.51016329 1.0000\n Be Be41 1.0 0.6758175899999994 0.9433107000000006 0.67581721 1.0000\n Be Be42 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Be Be43 1.0 0.23983547999999993 0.5101525900000001 0.23983539000000004 1.0000\n Be Be44 1.0 0.0 0.0 0.49999999999999994 1.0000\n Re Re1 1.0 0.8749999099999999 0.8750009099999999 0.8749986100000002 1.0000\n Re Re2 1.0 0.12500008999999998 0.12499909000000005 0.12500139 1.0000\n Es Es1 1.0 0.4293732306500001 0.77284897455 0.42937296714999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1975048a-756b-48f2-8b2a-fba1603a7840", "mp_id": "mp-1045008", "action_prompt": "Insert a Ds atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.84 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2AlW3O7\n_chemical_formula_sum \"Ba2 Al1 W3 O7\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2AlW3O7Ds\n_chemical_formula_sum \"Ba2 Al1 W3 O7 Ds1\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n Ds Ds1 1.0 0.49999999999999994 0.49999999999999994 0.39964909999999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a66e7840-bed8-470d-ac3b-90bafcba1a83", "mp_id": "mp-1239200", "action_prompt": "Insert a Ir atom in the line between atoms at indices 20 and 51, and the inserted atom must be 1.67 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cr16S32\n_chemical_formula_sum \"Na8 Cr16 S32\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cr16S32Ir\n_chemical_formula_sum \"Na8 Cr16 S32 Ir1\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n Ir Ir1 1.0 0.237706566 0.25217656 0.957877416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e83e64eb-f8f7-4a70-8f37-d29a47a3c16b", "mp_id": "mp-1209619", "action_prompt": "Insert a I atom in the line between atoms at indices 3 and 8, and the inserted atom must be 4.22 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3BiF6\n_chemical_formula_sum \"Rb3 Bi1 F6\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3BiF6I\n_chemical_formula_sum \"Rb3 Bi1 F6 I1\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n I I1 1.0 0.5272466309999999 0.6797099889999999 0.04430416100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f84f7d4b-a932-491d-b66c-83aaa5005732", "mp_id": "mp-1643264", "action_prompt": "Insert a Re atom in the line between atoms at indices 15 and 34, and the inserted atom must be 3.36 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co10Sn2O24\n_chemical_formula_sum \"Li8 Co10 Sn2 O24\"\n_cell_length_a 5.07252516\n_cell_length_b 5.03807126\n_cell_length_c 19.82383601\n_cell_angle_alpha 91.98006383\n_cell_angle_beta 85.19405963000001\n_cell_angle_gamma 120.10979549999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.204384 0.323963 0.370373 1.0000\n Li Li2 1.0 0.70714 0.33177000000000006 0.8715689999999999 1.0000\n Li Li3 1.0 0.616891 0.32699 0.126992 1.0000\n Li Li4 1.0 0.1250229999999999 0.33943 0.631442 1.0000\n Li Li5 1.0 0.872186 0.6597660000000001 0.37130499999999994 1.0000\n Li Li6 1.0 0.37332000000000004 0.666349 0.8713879999999999 1.0000\n Li Li7 1.0 0.287124 0.661313 0.125664 1.0000\n Li Li8 1.0 0.7985140000000001 0.668313 0.631464 1.0000\n Co Co1 1.0 0.251322 0.003991000000000001 0.249004 1.0000\n Co Co2 1.0 0.08438200000000004 0.669314 0.7510419999999999 1.0000\n Co Co3 1.0 0.41481400000000007 0.330328 0.7510859999999999 1.0000\n Co Co4 1.0 0.334086 0.666915 0.999043 1.0000\n Co Co5 1.0 0.6673099999999998 0.333221 0.999182 1.0000\n Co Co6 1.0 0.750399 0.0013000000000000045 0.7510589999999999 1.0000\n Co Co7 1.0 0.587895 0.670722 0.24940599999999996 1.0000\n Co Co8 1.0 0.927459 0.335589 0.24768699999999996 1.0000\n Co Co9 1.0 0.8372419999999999 0.670374 0.501125 1.0000\n Co Co10 1.0 0.16953499999999996 0.337833 0.5008439999999998 1.0000\n Sn Sn1 1.0 0.0006819999999999829 9.800000000000265e-05 0.999216 1.0000\n Sn Sn2 1.0 0.49614100000000005 0.996714 0.500843 1.0000\n O O1 1.0 0.9196540000000001 0.014183000000000001 0.299998 1.0000\n O O2 1.0 0.40718499999999996 0.002865000000000003 0.8002399999999998 1.0000\n O O3 1.0 0.596097 0.009158999999999999 0.199533 1.0000\n O O4 1.0 0.09651999999999998 0.0066110000000000006 0.701893 1.0000\n O O5 1.0 0.33849700000000005 0.99818 0.052783999999999984 1.0000\n O O6 1.0 0.8309680000000002 0.004018000000000001 0.557393 1.0000\n O O7 1.0 0.16680599999999998 0.994408 0.443116 1.0000\n O O8 1.0 0.6628880000000001 0.0015990000000000006 0.945431 1.0000\n O O9 1.0 0.625437 0.642673 0.052944 1.0000\n O O10 1.0 0.1341470000000001 0.6534290000000001 0.560413 1.0000\n O O11 1.0 0.512579 0.648932 0.44292999999999993 1.0000\n O O12 1.0 0.01940499999999999 0.644939 0.945384 1.0000\n O O13 1.0 0.98154 0.354974 0.05279799999999999 1.0000\n O O14 1.0 0.48515800000000003 0.349797 0.5572379999999999 1.0000\n O O15 1.0 0.862421 0.345327 0.444333 1.0000\n O O16 1.0 0.37587799999999977 0.357713 0.945469 1.0000\n O O17 1.0 0.274899 0.329639 0.194081 1.0000\n O O18 1.0 0.7703329999999999 0.342365 0.701997 1.0000\n O O19 1.0 0.956675 0.6613490000000001 0.196651 1.0000\n O O20 1.0 0.43290900000000004 0.657273 0.7019689999999998 1.0000\n O O21 1.0 0.5497160000000003 0.336796 0.30161399999999994 1.0000\n O O22 1.0 0.06989899999999998 0.339026 0.80017 1.0000\n O O23 1.0 0.20175500000000002 0.656149 0.30172 1.0000\n O O24 1.0 0.722785 0.654307 0.8001669999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co10Sn2O24Re\n_chemical_formula_sum \"Li8 Co10 Sn2 O24 Re1\"\n_cell_length_a 5.07252516\n_cell_length_b 5.03807126\n_cell_length_c 19.82383601\n_cell_angle_alpha 91.98006383\n_cell_angle_beta 85.19405963000001\n_cell_angle_gamma 120.10979549999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.204384 0.323963 0.370373 1.0000\n Li Li2 1.0 0.70714 0.33177000000000006 0.8715689999999999 1.0000\n Li Li3 1.0 0.616891 0.32699 0.126992 1.0000\n Li Li4 1.0 0.1250229999999999 0.33943 0.631442 1.0000\n Li Li5 1.0 0.872186 0.6597660000000001 0.37130499999999994 1.0000\n Li Li6 1.0 0.37332000000000004 0.666349 0.8713879999999999 1.0000\n Li Li7 1.0 0.287124 0.661313 0.125664 1.0000\n Li Li8 1.0 0.7985140000000001 0.668313 0.631464 1.0000\n Co Co1 1.0 0.251322 0.003991000000000001 0.249004 1.0000\n Co Co2 1.0 0.08438200000000004 0.669314 0.7510419999999999 1.0000\n Co Co3 1.0 0.41481400000000007 0.330328 0.7510859999999999 1.0000\n Co Co4 1.0 0.334086 0.666915 0.999043 1.0000\n Co Co5 1.0 0.6673099999999998 0.333221 0.999182 1.0000\n Co Co6 1.0 0.750399 0.0013000000000000045 0.7510589999999999 1.0000\n Co Co7 1.0 0.587895 0.670722 0.24940599999999996 1.0000\n Co Co8 1.0 0.927459 0.335589 0.24768699999999996 1.0000\n Co Co9 1.0 0.8372419999999999 0.670374 0.501125 1.0000\n Co Co10 1.0 0.16953499999999996 0.337833 0.5008439999999998 1.0000\n Sn Sn1 1.0 0.0006819999999999829 9.800000000000265e-05 0.999216 1.0000\n Sn Sn2 1.0 0.49614100000000005 0.996714 0.500843 1.0000\n O O1 1.0 0.9196540000000001 0.014183000000000001 0.299998 1.0000\n O O2 1.0 0.40718499999999996 0.002865000000000003 0.8002399999999998 1.0000\n O O3 1.0 0.596097 0.009158999999999999 0.199533 1.0000\n O O4 1.0 0.09651999999999998 0.0066110000000000006 0.701893 1.0000\n O O5 1.0 0.33849700000000005 0.99818 0.052783999999999984 1.0000\n O O6 1.0 0.8309680000000002 0.004018000000000001 0.557393 1.0000\n O O7 1.0 0.16680599999999998 0.994408 0.443116 1.0000\n O O8 1.0 0.6628880000000001 0.0015990000000000006 0.945431 1.0000\n O O9 1.0 0.625437 0.642673 0.052944 1.0000\n O O10 1.0 0.1341470000000001 0.6534290000000001 0.560413 1.0000\n O O11 1.0 0.512579 0.648932 0.44292999999999993 1.0000\n O O12 1.0 0.01940499999999999 0.644939 0.945384 1.0000\n O O13 1.0 0.98154 0.354974 0.05279799999999999 1.0000\n O O14 1.0 0.48515800000000003 0.349797 0.5572379999999999 1.0000\n O O15 1.0 0.862421 0.345327 0.444333 1.0000\n O O16 1.0 0.37587799999999977 0.357713 0.945469 1.0000\n O O17 1.0 0.274899 0.329639 0.194081 1.0000\n O O18 1.0 0.7703329999999999 0.342365 0.701997 1.0000\n O O19 1.0 0.956675 0.6613490000000001 0.196651 1.0000\n O O20 1.0 0.43290900000000004 0.657273 0.7019689999999998 1.0000\n O O21 1.0 0.5497160000000003 0.336796 0.30161399999999994 1.0000\n O O22 1.0 0.06989899999999998 0.339026 0.80017 1.0000\n O O23 1.0 0.20175500000000002 0.656149 0.30172 1.0000\n O O24 1.0 0.722785 0.654307 0.8001669999999999 1.0000\n Re Re1 1.0 0.87120113 0.34401236999999996 0.41778579 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c34720a-fe45-44ce-9472-15c13c271943", "mp_id": "mp-3824", "action_prompt": "Insert a Fe atom in the line between atoms at indices 12 and 14, and the inserted atom must be 1.61 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9Ni2S6\n_chemical_formula_sum \"Ta9 Ni2 S6\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9Ni2S6Fe\n_chemical_formula_sum \"Ta9 Ni2 S6 Fe1\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.15359986131000006 0.28419929781 0.24049999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2570043c-3a42-41c5-ae24-bcc1fa3254bf", "mp_id": "mp-1305999", "action_prompt": "Insert a Db atom in the line between atoms at indices 14 and 0, and the inserted atom must be 4.90 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3TiNi4O8\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3TiNi4O8Db\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8 Db1\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n Db Db1 1.0 0.8382458200000003 0.44177764 0.21936205999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8d757d1-6343-4f9f-b0d3-62767b770d7d", "mp_id": "mp-673347", "action_prompt": "Insert a U atom in the line between atoms at indices 11 and 18, and the inserted atom must be 1.14 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4H4O12\n_chemical_formula_sum \"Nb4 H4 O12\"\n_cell_length_a 6.745082\n_cell_length_b 6.77872734\n_cell_length_c 6.78036756\n_cell_angle_alpha 110.05932264\n_cell_angle_beta 108.24881913\n_cell_angle_gamma 109.8068904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.978861 0.96783 0.52019 1.0000\n Nb Nb2 1.0 0.976837 0.463554 0.042075999999999995 1.0000\n Nb Nb3 1.0 0.4686840000000001 0.985389 0.013519 1.0000\n Nb Nb4 1.0 0.489536 0.515491 0.506101 1.0000\n H H1 1.0 0.492364 0.5933 0.10707399999999997 1.0000\n H H2 1.0 0.5125529999999999 0.3981329999999999 0.8939289999999999 1.0000\n H H3 1.0 0.901813 0.298177 0.601923 1.0000\n H H4 1.0 0.4139340000000001 0.12081 0.479851 1.0000\n O O1 1.0 0.09444600000000003 0.295987 0.202197 1.0000\n O O2 1.0 0.904856 0.714585 0.789797 1.0000\n O O3 1.0 0.5062200000000001 0.6942230000000001 0.182082 1.0000\n O O4 1.0 0.4980980000000002 0.30930500000000016 0.806491 1.0000\n O O5 1.0 0.815296 0.122529 0.688554 1.0000\n O O6 1.0 0.20909000000000003 0.9219740000000001 0.290138 1.0000\n O O7 1.0 0.787451 0.49937500000000007 0.29153 1.0000\n O O8 1.0 0.20886799999999994 0.49938999999999995 0.6965039999999999 1.0000\n O O9 1.0 0.29906299999999997 0.8037199999999999 0.9117999999999999 1.0000\n O O10 1.0 0.711699 0.203257 0.077774 1.0000\n O O11 1.0 0.706249 0.796369 0.490179 1.0000\n O O12 1.0 0.30904700000000007 0.190696 0.51097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4H4O12U\n_chemical_formula_sum \"Nb4 H4 O12 U1\"\n_cell_length_a 6.745082\n_cell_length_b 6.77872734\n_cell_length_c 6.78036756\n_cell_angle_alpha 110.05932264\n_cell_angle_beta 108.24881913\n_cell_angle_gamma 109.8068904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.978861 0.96783 0.52019 1.0000\n Nb Nb2 1.0 0.976837 0.463554 0.042075999999999995 1.0000\n Nb Nb3 1.0 0.4686840000000001 0.985389 0.013519 1.0000\n Nb Nb4 1.0 0.489536 0.515491 0.506101 1.0000\n H H1 1.0 0.492364 0.5933 0.10707399999999997 1.0000\n H H2 1.0 0.5125529999999999 0.3981329999999999 0.8939289999999999 1.0000\n H H3 1.0 0.901813 0.298177 0.601923 1.0000\n H H4 1.0 0.4139340000000001 0.12081 0.479851 1.0000\n O O1 1.0 0.09444600000000003 0.295987 0.202197 1.0000\n O O2 1.0 0.904856 0.714585 0.789797 1.0000\n O O3 1.0 0.5062200000000001 0.6942230000000001 0.182082 1.0000\n O O4 1.0 0.4980980000000002 0.30930500000000016 0.806491 1.0000\n O O5 1.0 0.815296 0.122529 0.688554 1.0000\n O O6 1.0 0.20909000000000003 0.9219740000000001 0.290138 1.0000\n O O7 1.0 0.787451 0.49937500000000007 0.29153 1.0000\n O O8 1.0 0.20886799999999994 0.49938999999999995 0.6965039999999999 1.0000\n O O9 1.0 0.29906299999999997 0.8037199999999999 0.9117999999999999 1.0000\n O O10 1.0 0.711699 0.203257 0.077774 1.0000\n O O11 1.0 0.706249 0.796369 0.490179 1.0000\n O O12 1.0 0.30904700000000007 0.190696 0.51097 1.0000\n U U1 1.0 0.5499275990000001 0.43058393600000006 0.7277293119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a561b40c-95ea-4795-898f-dc31e57d41e1", "mp_id": "mp-1246950", "action_prompt": "Insert a Ru atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.06 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnC8N6\n_chemical_formula_sum \"Mn1 C8 N6\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnC8N6Ru\n_chemical_formula_sum \"Mn1 C8 N6 Ru1\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n Ru Ru1 1.0 0.7401591879999999 0.9316568040000004 0.8287663239999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5183fe2e-96ff-464f-a0f7-5c2b52eed19b", "mp_id": "mp-2223637", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 2, and the inserted atom must be 1.44 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFeCo2O6\n_chemical_formula_sum \"Mg1 Fe1 Co2 O6\"\n_cell_length_a 6.73399449\n_cell_length_b 3.10796893\n_cell_length_c 6.24380314\n_cell_angle_alpha 90.0073151\n_cell_angle_beta 108.12261319\n_cell_angle_gamma 76.60926439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.856927 0.570255 0.42121100000000006 1.0000\n Fe Fe1 1.0 0.351443 0.32399400000000006 0.323935 1.0000\n Co Co1 1.0 0.00511699999999996 0.9973000000000002 0.9929639999999998 1.0000\n Co Co2 1.0 0.642201 0.6792740000000003 0.721038 1.0000\n O O1 1.0 0.026723 0.48711 0.217047 1.0000\n O O2 1.0 0.361954 0.818777 0.542365 1.0000\n O O3 1.0 0.709354 0.14567200000000008 0.9267539999999999 1.0000\n O O4 1.0 0.291267 0.8541650000000002 0.087909 1.0000\n O O5 1.0 0.6693550000000001 0.1645840000000001 0.435632 1.0000\n O O6 1.0 0.955659 0.521368 0.768647 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFeCo2O6Au\n_chemical_formula_sum \"Mg1 Fe1 Co2 O6 Au1\"\n_cell_length_a 6.73399449\n_cell_length_b 3.10796893\n_cell_length_c 6.24380314\n_cell_angle_alpha 90.0073151\n_cell_angle_beta 108.12261319\n_cell_angle_gamma 76.60926439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.856927 0.570255 0.42121100000000006 1.0000\n Fe Fe1 1.0 0.351443 0.32399400000000006 0.323935 1.0000\n Co Co1 1.0 0.00511699999999996 0.9973000000000002 0.9929639999999998 1.0000\n Co Co2 1.0 0.642201 0.6792740000000003 0.721038 1.0000\n O O1 1.0 0.026723 0.48711 0.217047 1.0000\n O O2 1.0 0.361954 0.818777 0.542365 1.0000\n O O3 1.0 0.709354 0.14567200000000008 0.9267539999999999 1.0000\n O O4 1.0 0.291267 0.8541650000000002 0.087909 1.0000\n O O5 1.0 0.6693550000000001 0.1645840000000001 0.435632 1.0000\n O O6 1.0 0.955659 0.521368 0.768647 1.0000\n Au Au1 1.0 0.262090892 0.4977069480000001 0.496544482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c7b9c5dc-07a5-4400-8a81-5aaf8a5c5067", "mp_id": "mp-27442", "action_prompt": "Insert a Rn atom in the line between atoms at indices 4 and 10, and the inserted atom must be 7.64 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Cr4I12\n_chemical_formula_sum \"Rb4 Cr4 I12\"\n_cell_length_a 8.11166476\n_cell_length_b 8.11166476\n_cell_length_c 14.42091642\n_cell_angle_alpha 84.76938546\n_cell_angle_beta 84.76938546\n_cell_angle_gamma 60.11998986000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.31977000000000005 0.347961 0.117844 1.0000\n Rb Rb2 1.0 0.652039 0.68023 0.882156 1.0000\n Rb Rb3 1.0 0.291398 0.385368 0.619424 1.0000\n Rb Rb4 1.0 0.6146319999999998 0.708602 0.380576 1.0000\n Cr Cr1 1.0 0.967071 0.034703000000000005 0.24968799999999997 1.0000\n Cr Cr2 1.0 0.965297 0.03292899999999999 0.750312 1.0000\n Cr Cr3 1.0 0.9326879999999994 0.067312 0.49999999999999994 1.0000\n Cr Cr4 1.0 0.0037989999999999734 0.9962009999999999 0.0 1.0000\n I I1 1.0 0.14421100000000003 0.1888559999999999 0.835827 1.0000\n I I2 1.0 0.8111440000000001 0.8557889999999997 0.164173 1.0000\n I I3 1.0 0.7831739999999999 0.88211 0.663651 1.0000\n I I4 1.0 0.11789 0.21682599999999996 0.336349 1.0000\n I I5 1.0 0.6117720000000001 0.218519 0.3974929999999999 1.0000\n I I6 1.0 0.781481 0.388228 0.602507 1.0000\n I I7 1.0 0.6820129999999993 0.15896700000000002 0.8937769999999998 1.0000\n I I8 1.0 0.841033 0.317987 0.106223 1.0000\n I I9 1.0 0.09851099999999999 0.748645 0.391827 1.0000\n I I10 1.0 0.2513550000000001 0.9014889999999998 0.608173 1.0000\n I I11 1.0 0.1583660000000001 0.6766459999999999 0.8962889999999999 1.0000\n I I12 1.0 0.32335400000000003 0.8416339999999998 0.103711 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Cr4I12Rn\n_chemical_formula_sum \"Rb4 Cr4 I12 Rn1\"\n_cell_length_a 8.11166476\n_cell_length_b 8.11166476\n_cell_length_c 14.42091642\n_cell_angle_alpha 84.76938546\n_cell_angle_beta 84.76938546\n_cell_angle_gamma 60.11998986000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.31977000000000005 0.347961 0.117844 1.0000\n Rb Rb2 1.0 0.652039 0.68023 0.882156 1.0000\n Rb Rb3 1.0 0.291398 0.385368 0.619424 1.0000\n Rb Rb4 1.0 0.6146319999999998 0.708602 0.380576 1.0000\n Cr Cr1 1.0 0.967071 0.034703000000000005 0.24968799999999997 1.0000\n Cr Cr2 1.0 0.965297 0.03292899999999999 0.750312 1.0000\n Cr Cr3 1.0 0.9326879999999994 0.067312 0.49999999999999994 1.0000\n Cr Cr4 1.0 0.0037989999999999734 0.9962009999999999 0.0 1.0000\n I I1 1.0 0.14421100000000003 0.1888559999999999 0.835827 1.0000\n I I2 1.0 0.8111440000000001 0.8557889999999997 0.164173 1.0000\n I I3 1.0 0.7831739999999999 0.88211 0.663651 1.0000\n I I4 1.0 0.11789 0.21682599999999996 0.336349 1.0000\n I I5 1.0 0.6117720000000001 0.218519 0.3974929999999999 1.0000\n I I6 1.0 0.781481 0.388228 0.602507 1.0000\n I I7 1.0 0.6820129999999993 0.15896700000000002 0.8937769999999998 1.0000\n I I8 1.0 0.841033 0.317987 0.106223 1.0000\n I I9 1.0 0.09851099999999999 0.748645 0.391827 1.0000\n I I10 1.0 0.2513550000000001 0.9014889999999998 0.608173 1.0000\n I I11 1.0 0.1583660000000001 0.6766459999999999 0.8962889999999999 1.0000\n I I12 1.0 0.32335400000000003 0.8416339999999998 0.103711 1.0000\n Rn Rn1 1.0 0.8107585500000001 0.7549989500000001 0.60155655 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9106fcf8-fc02-43f6-b070-a009160935c9", "mp_id": "mp-1202130", "action_prompt": "Insert a Lv atom in the line between atoms at indices 25 and 1, and the inserted atom must be 1.81 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4U4Se8O32\n_chemical_formula_sum \"K4 U4 Se8 O32\"\n_cell_length_a 10.240241\n_cell_length_b 9.050216\n_cell_length_c 12.85625632\n_cell_angle_alpha 49.27693034999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.551223 0.28199699999999994 0.44125400000000004 1.0000\n K K2 1.0 0.9487769999999999 0.28199699999999983 0.9412540000000001 1.0000\n K K3 1.0 0.448777 0.718003 0.558746 1.0000\n K K4 1.0 0.051223 0.7180029999999998 0.058746 1.0000\n U U1 1.0 0.796812 0.8097670000000001 0.309757 1.0000\n U U2 1.0 0.703188 0.809767 0.809757 1.0000\n U U3 1.0 0.203188 0.19023299999999999 0.6902430000000002 1.0000\n U U4 1.0 0.296812 0.190233 0.190243 1.0000\n Se Se1 1.0 0.959379 0.20453300000000002 0.303132 1.0000\n Se Se2 1.0 0.540621 0.20453299999999994 0.803132 1.0000\n Se Se3 1.0 0.040621 0.7954670000000001 0.696868 1.0000\n Se Se4 1.0 0.45937900000000004 0.795467 0.19686800000000002 1.0000\n Se Se5 1.0 0.129765 0.718757 0.400231 1.0000\n Se Se6 1.0 0.370235 0.7187569999999995 0.900231 1.0000\n Se Se7 1.0 0.8702349999999999 0.2812430000000001 0.599769 1.0000\n Se Se8 1.0 0.629765 0.281243 0.09976900000000001 1.0000\n O O1 1.0 0.8596040000000001 0.38537599999999994 0.254473 1.0000\n O O2 1.0 0.640396 0.3853759999999999 0.754473 1.0000\n O O3 1.0 0.140396 0.614624 0.745527 1.0000\n O O4 1.0 0.359604 0.614624 0.24552700000000002 1.0000\n O O5 1.0 0.9064609999999999 0.10931100000000002 0.230855 1.0000\n O O6 1.0 0.593539 0.10931100000000006 0.730855 1.0000\n O O7 1.0 0.093539 0.8906889999999997 0.7691450000000001 1.0000\n O O8 1.0 0.40646100000000007 0.8906889999999998 0.269145 1.0000\n O O9 1.0 0.973153 0.705441 0.45803200000000005 1.0000\n O O10 1.0 0.526847 0.705441 0.958032 1.0000\n O O11 1.0 0.026847 0.294559 0.541968 1.0000\n O O12 1.0 0.473153 0.294559 0.041968 1.0000\n O O13 1.0 0.191201 0.9114389999999999 0.38474700000000006 1.0000\n O O14 1.0 0.308799 0.9114389999999999 0.884747 1.0000\n O O15 1.0 0.808799 0.08856100000000004 0.615253 1.0000\n O O16 1.0 0.691201 0.08856099999999997 0.11525300000000001 1.0000\n O O17 1.0 0.7879790000000001 0.471524 0.45468400000000003 1.0000\n O O18 1.0 0.712021 0.471524 0.954684 1.0000\n O O19 1.0 0.212021 0.5284759999999997 0.545316 1.0000\n O O20 1.0 0.287979 0.5284759999999998 0.04531600000000001 1.0000\n O O21 1.0 0.607768 0.6897849999999999 0.269975 1.0000\n O O22 1.0 0.892232 0.6897850000000001 0.769975 1.0000\n O O23 1.0 0.392232 0.310215 0.730025 1.0000\n O O24 1.0 0.107768 0.310215 0.230025 1.0000\n O O25 1.0 0.906072 0.8269519999999998 0.188674 1.0000\n O O26 1.0 0.593928 0.8269519999999999 0.688674 1.0000\n O O27 1.0 0.093928 0.1730479999999999 0.811326 1.0000\n O O28 1.0 0.406072 0.17304800000000004 0.311326 1.0000\n O O29 1.0 0.694697 0.8173929999999998 0.42226600000000003 1.0000\n O O30 1.0 0.805303 0.817393 0.922266 1.0000\n O O31 1.0 0.305303 0.18260699999999985 0.577734 1.0000\n O O32 1.0 0.194697 0.1826069999999999 0.077734 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4U4Se8O32Lv\n_chemical_formula_sum \"K4 U4 Se8 O32 Lv1\"\n_cell_length_a 10.240241\n_cell_length_b 9.050216\n_cell_length_c 12.85625632\n_cell_angle_alpha 49.27693034999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.551223 0.28199699999999994 0.44125400000000004 1.0000\n K K2 1.0 0.9487769999999999 0.28199699999999983 0.9412540000000001 1.0000\n K K3 1.0 0.448777 0.718003 0.558746 1.0000\n K K4 1.0 0.051223 0.7180029999999998 0.058746 1.0000\n U U1 1.0 0.796812 0.8097670000000001 0.309757 1.0000\n U U2 1.0 0.703188 0.809767 0.809757 1.0000\n U U3 1.0 0.203188 0.19023299999999999 0.6902430000000002 1.0000\n U U4 1.0 0.296812 0.190233 0.190243 1.0000\n Se Se1 1.0 0.959379 0.20453300000000002 0.303132 1.0000\n Se Se2 1.0 0.540621 0.20453299999999994 0.803132 1.0000\n Se Se3 1.0 0.040621 0.7954670000000001 0.696868 1.0000\n Se Se4 1.0 0.45937900000000004 0.795467 0.19686800000000002 1.0000\n Se Se5 1.0 0.129765 0.718757 0.400231 1.0000\n Se Se6 1.0 0.370235 0.7187569999999995 0.900231 1.0000\n Se Se7 1.0 0.8702349999999999 0.2812430000000001 0.599769 1.0000\n Se Se8 1.0 0.629765 0.281243 0.09976900000000001 1.0000\n O O1 1.0 0.8596040000000001 0.38537599999999994 0.254473 1.0000\n O O2 1.0 0.640396 0.3853759999999999 0.754473 1.0000\n O O3 1.0 0.140396 0.614624 0.745527 1.0000\n O O4 1.0 0.359604 0.614624 0.24552700000000002 1.0000\n O O5 1.0 0.9064609999999999 0.10931100000000002 0.230855 1.0000\n O O6 1.0 0.593539 0.10931100000000006 0.730855 1.0000\n O O7 1.0 0.093539 0.8906889999999997 0.7691450000000001 1.0000\n O O8 1.0 0.40646100000000007 0.8906889999999998 0.269145 1.0000\n O O9 1.0 0.973153 0.705441 0.45803200000000005 1.0000\n O O10 1.0 0.526847 0.705441 0.958032 1.0000\n O O11 1.0 0.026847 0.294559 0.541968 1.0000\n O O12 1.0 0.473153 0.294559 0.041968 1.0000\n O O13 1.0 0.191201 0.9114389999999999 0.38474700000000006 1.0000\n O O14 1.0 0.308799 0.9114389999999999 0.884747 1.0000\n O O15 1.0 0.808799 0.08856100000000004 0.615253 1.0000\n O O16 1.0 0.691201 0.08856099999999997 0.11525300000000001 1.0000\n O O17 1.0 0.7879790000000001 0.471524 0.45468400000000003 1.0000\n O O18 1.0 0.712021 0.471524 0.954684 1.0000\n O O19 1.0 0.212021 0.5284759999999997 0.545316 1.0000\n O O20 1.0 0.287979 0.5284759999999998 0.04531600000000001 1.0000\n O O21 1.0 0.607768 0.6897849999999999 0.269975 1.0000\n O O22 1.0 0.892232 0.6897850000000001 0.769975 1.0000\n O O23 1.0 0.392232 0.310215 0.730025 1.0000\n O O24 1.0 0.107768 0.310215 0.230025 1.0000\n O O25 1.0 0.906072 0.8269519999999998 0.188674 1.0000\n O O26 1.0 0.593928 0.8269519999999999 0.688674 1.0000\n O O27 1.0 0.093928 0.1730479999999999 0.811326 1.0000\n O O28 1.0 0.406072 0.17304800000000004 0.311326 1.0000\n O O29 1.0 0.694697 0.8173929999999998 0.42226600000000003 1.0000\n O O30 1.0 0.805303 0.817393 0.922266 1.0000\n O O31 1.0 0.305303 0.18260699999999985 0.577734 1.0000\n O O32 1.0 0.194697 0.1826069999999999 0.077734 1.0000\n Lv Lv1 1.0 0.6572233699999999 0.5745968039999999 0.9528475980000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "301ca70a-2c09-4a78-aeba-4330a6439ec1", "mp_id": "mp-1200198", "action_prompt": "Insert a W atom in the line between atoms at indices 63 and 62, and the inserted atom must be 4.16 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd8Cu8P8S4O68\n_chemical_formula_sum \"Cd8 Cu8 P8 S4 O68\"\n_cell_length_a 10.571198\n_cell_length_b 20.939412\n_cell_length_c 6.042704\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.40194899999999995 0.61129 0.979563 1.0000\n Cd Cd2 1.0 0.901949 0.88871 0.520437 1.0000\n Cd Cd3 1.0 0.598051 0.11129 0.020437 1.0000\n Cd Cd4 1.0 0.098051 0.38870999999999994 0.479563 1.0000\n Cd Cd5 1.0 0.598051 0.38870999999999994 0.020437 1.0000\n Cd Cd6 1.0 0.098051 0.11129 0.479563 1.0000\n Cd Cd7 1.0 0.40194899999999995 0.88871 0.979563 1.0000\n Cd Cd8 1.0 0.901949 0.61129 0.520437 1.0000\n Cu Cu1 1.0 0.612727 0.569598 0.3751940000000001 1.0000\n Cu Cu2 1.0 0.112727 0.9304020000000001 0.12480599999999999 1.0000\n Cu Cu3 1.0 0.3872729999999999 0.069598 0.624806 1.0000\n Cu Cu4 1.0 0.8872729999999999 0.430402 0.875194 1.0000\n Cu Cu5 1.0 0.3872729999999999 0.430402 0.624806 1.0000\n Cu Cu6 1.0 0.8872729999999999 0.069598 0.875194 1.0000\n Cu Cu7 1.0 0.612727 0.9304020000000001 0.3751940000000001 1.0000\n Cu Cu8 1.0 0.112727 0.569598 0.12480599999999999 1.0000\n P P1 1.0 0.682801 0.543715 0.862424 1.0000\n P P2 1.0 0.182801 0.956285 0.637576 1.0000\n P P3 1.0 0.317199 0.043715 0.137576 1.0000\n P P4 1.0 0.8171989999999999 0.456285 0.362424 1.0000\n P P5 1.0 0.317199 0.456285 0.137576 1.0000\n P P6 1.0 0.8171989999999999 0.043715 0.362424 1.0000\n P P7 1.0 0.682801 0.956285 0.862424 1.0000\n P P8 1.0 0.182801 0.543715 0.637576 1.0000\n S S1 1.0 0.45104799999999995 0.75 0.740028 1.0000\n S S2 1.0 0.951048 0.75 0.759972 1.0000\n S S3 1.0 0.548952 0.25 0.259972 1.0000\n S S4 1.0 0.048952 0.25 0.240028 1.0000\n O O1 1.0 0.48088899999999996 0.75 0.49786899999999995 1.0000\n O O2 1.0 0.980889 0.75 0.002131 1.0000\n O O3 1.0 0.519111 0.25 0.502131 1.0000\n O O4 1.0 0.019111 0.25 0.997869 1.0000\n O O5 1.0 0.31039 0.75 0.7527849999999999 1.0000\n O O6 1.0 0.8103900000000002 0.75 0.747215 1.0000\n O O7 1.0 0.68961 0.25 0.247215 1.0000\n O O8 1.0 0.18960999999999997 0.25 0.252785 1.0000\n O O9 1.0 0.507285 0.692961 0.847763 1.0000\n O O10 1.0 0.007285 0.807039 0.652237 1.0000\n O O11 1.0 0.49271499999999996 0.192961 0.152237 1.0000\n O O12 1.0 0.9927149999999999 0.307039 0.347763 1.0000\n O O13 1.0 0.49271499999999996 0.307039 0.152237 1.0000\n O O14 1.0 0.9927149999999999 0.192961 0.347763 1.0000\n O O15 1.0 0.507285 0.807039 0.847763 1.0000\n O O16 1.0 0.007285 0.692961 0.652237 1.0000\n O O17 1.0 0.794812 0.587857 0.8388839999999999 1.0000\n O O18 1.0 0.29481199999999996 0.912143 0.661116 1.0000\n O O19 1.0 0.205188 0.087857 0.161116 1.0000\n O O20 1.0 0.705188 0.4121429999999999 0.338884 1.0000\n O O21 1.0 0.205188 0.4121429999999999 0.161116 1.0000\n O O22 1.0 0.705188 0.087857 0.338884 1.0000\n O O23 1.0 0.794812 0.912143 0.8388839999999999 1.0000\n O O24 1.0 0.29481199999999996 0.587857 0.661116 1.0000\n O O25 1.0 0.580834 0.547776 0.675075 1.0000\n O O26 1.0 0.08083399999999999 0.952224 0.824925 1.0000\n O O27 1.0 0.419166 0.04777599999999999 0.324925 1.0000\n O O28 1.0 0.919166 0.452224 0.175075 1.0000\n O O29 1.0 0.419166 0.452224 0.324925 1.0000\n O O30 1.0 0.919166 0.04777599999999999 0.175075 1.0000\n O O31 1.0 0.580834 0.952224 0.675075 1.0000\n O O32 1.0 0.08083399999999999 0.547776 0.824925 1.0000\n O O33 1.0 0.725954 0.4716540000000001 0.887704 1.0000\n O O34 1.0 0.225954 0.028346 0.612296 1.0000\n O O35 1.0 0.274046 0.971654 0.11229600000000002 1.0000\n O O36 1.0 0.774046 0.528346 0.38770399999999994 1.0000\n O O37 1.0 0.274046 0.528346 0.11229600000000002 1.0000\n O O38 1.0 0.774046 0.971654 0.38770399999999994 1.0000\n O O39 1.0 0.725954 0.028346 0.887704 1.0000\n O O40 1.0 0.225954 0.4716540000000001 0.612296 1.0000\n O O41 1.0 0.593114 0.557846 0.064859 1.0000\n O O42 1.0 0.093114 0.9421539999999999 0.43514099999999994 1.0000\n O O43 1.0 0.406886 0.057845999999999995 0.935141 1.0000\n O O44 1.0 0.906886 0.442154 0.564859 1.0000\n O O45 1.0 0.406886 0.442154 0.935141 1.0000\n O O46 1.0 0.906886 0.057845999999999995 0.564859 1.0000\n O O47 1.0 0.593114 0.9421539999999999 0.064859 1.0000\n O O48 1.0 0.093114 0.557846 0.43514099999999994 1.0000\n O O49 1.0 0.472872 0.61848 0.35938499999999995 1.0000\n O O50 1.0 0.972872 0.88152 0.140615 1.0000\n O O51 1.0 0.527128 0.11847999999999999 0.640615 1.0000\n O O52 1.0 0.027128 0.38152 0.859385 1.0000\n O O53 1.0 0.527128 0.38152 0.640615 1.0000\n O O54 1.0 0.027128 0.11847999999999999 0.859385 1.0000\n O O55 1.0 0.472872 0.88152 0.35938499999999995 1.0000\n O O56 1.0 0.972872 0.61848 0.140615 1.0000\n O O57 1.0 0.712748 0.660296 0.39027 1.0000\n O O58 1.0 0.212748 0.839704 0.10973 1.0000\n O O59 1.0 0.287252 0.160296 0.60973 1.0000\n O O60 1.0 0.7872520000000001 0.339704 0.8902699999999999 1.0000\n O O61 1.0 0.287252 0.339704 0.60973 1.0000\n O O62 1.0 0.7872520000000001 0.160296 0.8902699999999999 1.0000\n O O63 1.0 0.712748 0.839704 0.39027 1.0000\n O O64 1.0 0.212748 0.660296 0.10973 1.0000\n O O65 1.0 0.20353 0.75 0.29409 1.0000\n O O66 1.0 0.70353 0.75 0.20590999999999998 1.0000\n O O67 1.0 0.7964699999999999 0.25 0.70591 1.0000\n O O68 1.0 0.29647 0.25 0.79409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd8Cu8P8S4O68W\n_chemical_formula_sum \"Cd8 Cu8 P8 S4 O68 W1\"\n_cell_length_a 10.571198\n_cell_length_b 20.939412\n_cell_length_c 6.042704\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.40194899999999995 0.61129 0.979563 1.0000\n Cd Cd2 1.0 0.901949 0.88871 0.520437 1.0000\n Cd Cd3 1.0 0.598051 0.11129 0.020437 1.0000\n Cd Cd4 1.0 0.098051 0.38870999999999994 0.479563 1.0000\n Cd Cd5 1.0 0.598051 0.38870999999999994 0.020437 1.0000\n Cd Cd6 1.0 0.098051 0.11129 0.479563 1.0000\n Cd Cd7 1.0 0.40194899999999995 0.88871 0.979563 1.0000\n Cd Cd8 1.0 0.901949 0.61129 0.520437 1.0000\n Cu Cu1 1.0 0.612727 0.569598 0.3751940000000001 1.0000\n Cu Cu2 1.0 0.112727 0.9304020000000001 0.12480599999999999 1.0000\n Cu Cu3 1.0 0.3872729999999999 0.069598 0.624806 1.0000\n Cu Cu4 1.0 0.8872729999999999 0.430402 0.875194 1.0000\n Cu Cu5 1.0 0.3872729999999999 0.430402 0.624806 1.0000\n Cu Cu6 1.0 0.8872729999999999 0.069598 0.875194 1.0000\n Cu Cu7 1.0 0.612727 0.9304020000000001 0.3751940000000001 1.0000\n Cu Cu8 1.0 0.112727 0.569598 0.12480599999999999 1.0000\n P P1 1.0 0.682801 0.543715 0.862424 1.0000\n P P2 1.0 0.182801 0.956285 0.637576 1.0000\n P P3 1.0 0.317199 0.043715 0.137576 1.0000\n P P4 1.0 0.8171989999999999 0.456285 0.362424 1.0000\n P P5 1.0 0.317199 0.456285 0.137576 1.0000\n P P6 1.0 0.8171989999999999 0.043715 0.362424 1.0000\n P P7 1.0 0.682801 0.956285 0.862424 1.0000\n P P8 1.0 0.182801 0.543715 0.637576 1.0000\n S S1 1.0 0.45104799999999995 0.75 0.740028 1.0000\n S S2 1.0 0.951048 0.75 0.759972 1.0000\n S S3 1.0 0.548952 0.25 0.259972 1.0000\n S S4 1.0 0.048952 0.25 0.240028 1.0000\n O O1 1.0 0.48088899999999996 0.75 0.49786899999999995 1.0000\n O O2 1.0 0.980889 0.75 0.002131 1.0000\n O O3 1.0 0.519111 0.25 0.502131 1.0000\n O O4 1.0 0.019111 0.25 0.997869 1.0000\n O O5 1.0 0.31039 0.75 0.7527849999999999 1.0000\n O O6 1.0 0.8103900000000002 0.75 0.747215 1.0000\n O O7 1.0 0.68961 0.25 0.247215 1.0000\n O O8 1.0 0.18960999999999997 0.25 0.252785 1.0000\n O O9 1.0 0.507285 0.692961 0.847763 1.0000\n O O10 1.0 0.007285 0.807039 0.652237 1.0000\n O O11 1.0 0.49271499999999996 0.192961 0.152237 1.0000\n O O12 1.0 0.9927149999999999 0.307039 0.347763 1.0000\n O O13 1.0 0.49271499999999996 0.307039 0.152237 1.0000\n O O14 1.0 0.9927149999999999 0.192961 0.347763 1.0000\n O O15 1.0 0.507285 0.807039 0.847763 1.0000\n O O16 1.0 0.007285 0.692961 0.652237 1.0000\n O O17 1.0 0.794812 0.587857 0.8388839999999999 1.0000\n O O18 1.0 0.29481199999999996 0.912143 0.661116 1.0000\n O O19 1.0 0.205188 0.087857 0.161116 1.0000\n O O20 1.0 0.705188 0.4121429999999999 0.338884 1.0000\n O O21 1.0 0.205188 0.4121429999999999 0.161116 1.0000\n O O22 1.0 0.705188 0.087857 0.338884 1.0000\n O O23 1.0 0.794812 0.912143 0.8388839999999999 1.0000\n O O24 1.0 0.29481199999999996 0.587857 0.661116 1.0000\n O O25 1.0 0.580834 0.547776 0.675075 1.0000\n O O26 1.0 0.08083399999999999 0.952224 0.824925 1.0000\n O O27 1.0 0.419166 0.04777599999999999 0.324925 1.0000\n O O28 1.0 0.919166 0.452224 0.175075 1.0000\n O O29 1.0 0.419166 0.452224 0.324925 1.0000\n O O30 1.0 0.919166 0.04777599999999999 0.175075 1.0000\n O O31 1.0 0.580834 0.952224 0.675075 1.0000\n O O32 1.0 0.08083399999999999 0.547776 0.824925 1.0000\n O O33 1.0 0.725954 0.4716540000000001 0.887704 1.0000\n O O34 1.0 0.225954 0.028346 0.612296 1.0000\n O O35 1.0 0.274046 0.971654 0.11229600000000002 1.0000\n O O36 1.0 0.774046 0.528346 0.38770399999999994 1.0000\n O O37 1.0 0.274046 0.528346 0.11229600000000002 1.0000\n O O38 1.0 0.774046 0.971654 0.38770399999999994 1.0000\n O O39 1.0 0.725954 0.028346 0.887704 1.0000\n O O40 1.0 0.225954 0.4716540000000001 0.612296 1.0000\n O O41 1.0 0.593114 0.557846 0.064859 1.0000\n O O42 1.0 0.093114 0.9421539999999999 0.43514099999999994 1.0000\n O O43 1.0 0.406886 0.057845999999999995 0.935141 1.0000\n O O44 1.0 0.906886 0.442154 0.564859 1.0000\n O O45 1.0 0.406886 0.442154 0.935141 1.0000\n O O46 1.0 0.906886 0.057845999999999995 0.564859 1.0000\n O O47 1.0 0.593114 0.9421539999999999 0.064859 1.0000\n O O48 1.0 0.093114 0.557846 0.43514099999999994 1.0000\n O O49 1.0 0.472872 0.61848 0.35938499999999995 1.0000\n O O50 1.0 0.972872 0.88152 0.140615 1.0000\n O O51 1.0 0.527128 0.11847999999999999 0.640615 1.0000\n O O52 1.0 0.027128 0.38152 0.859385 1.0000\n O O53 1.0 0.527128 0.38152 0.640615 1.0000\n O O54 1.0 0.027128 0.11847999999999999 0.859385 1.0000\n O O55 1.0 0.472872 0.88152 0.35938499999999995 1.0000\n O O56 1.0 0.972872 0.61848 0.140615 1.0000\n O O57 1.0 0.712748 0.660296 0.39027 1.0000\n O O58 1.0 0.212748 0.839704 0.10973 1.0000\n O O59 1.0 0.287252 0.160296 0.60973 1.0000\n O O60 1.0 0.7872520000000001 0.339704 0.8902699999999999 1.0000\n O O61 1.0 0.287252 0.339704 0.60973 1.0000\n O O62 1.0 0.7872520000000001 0.160296 0.8902699999999999 1.0000\n O O63 1.0 0.712748 0.839704 0.39027 1.0000\n O O64 1.0 0.212748 0.660296 0.10973 1.0000\n O O65 1.0 0.20353 0.75 0.29409 1.0000\n O O66 1.0 0.70353 0.75 0.20590999999999998 1.0000\n O O67 1.0 0.7964699999999999 0.25 0.70591 1.0000\n O O68 1.0 0.29647 0.25 0.79409 1.0000\n W W1 1.0 0.581546 0.69901958 0.28167192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ad4af75-5120-4ac3-80d1-626b16ee0e39", "mp_id": "mp-1101922", "action_prompt": "Insert a S atom in the line between atoms at indices 11 and 0, and the inserted atom must be 2.70 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Fe8\n_chemical_formula_sum \"Eu4 Fe8\"\n_cell_length_a 5.501304\n_cell_length_b 5.50130398\n_cell_length_c 8.536266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.44265699999999986 1.0000\n Eu Eu2 1.0 0.6666670000000001 0.333333 0.557343 1.0000\n Eu Eu3 1.0 0.6666670000000001 0.333333 0.9426569999999999 1.0000\n Eu Eu4 1.0 0.333333 0.666667 0.057343 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.852858 0.147142 0.25 1.0000\n Fe Fe4 1.0 0.852858 0.705717 0.25 1.0000\n Fe Fe5 1.0 0.294283 0.147142 0.25 1.0000\n Fe Fe6 1.0 0.14714199999999994 0.8528580000000001 0.75 1.0000\n Fe Fe7 1.0 0.147142 0.294283 0.75 1.0000\n Fe Fe8 1.0 0.7057169999999999 0.8528580000000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Fe8S\n_chemical_formula_sum \"Eu4 Fe8 S1\"\n_cell_length_a 5.501304\n_cell_length_b 5.50130398\n_cell_length_c 8.536266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.44265699999999986 1.0000\n Eu Eu2 1.0 0.6666670000000001 0.333333 0.557343 1.0000\n Eu Eu3 1.0 0.6666670000000001 0.333333 0.9426569999999999 1.0000\n Eu Eu4 1.0 0.333333 0.666667 0.057343 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.852858 0.147142 0.25 1.0000\n Fe Fe4 1.0 0.852858 0.705717 0.25 1.0000\n Fe Fe5 1.0 0.294283 0.147142 0.25 1.0000\n Fe Fe6 1.0 0.14714199999999994 0.8528580000000001 0.75 1.0000\n Fe Fe7 1.0 0.147142 0.294283 0.75 1.0000\n Fe Fe8 1.0 0.7057169999999999 0.8528580000000001 0.75 1.0000\n S S1 1.0 0.387701064 0.6938508860000001 0.48752907799999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ecfab2c-57c1-4aa0-a366-4ce6cb6145f9", "mp_id": "mp-1232290", "action_prompt": "Insert a Np atom in the line between atoms at indices 10 and 11, and the inserted atom must be 3.60 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu3SbF12\n_chemical_formula_sum \"Cu3 Sb1 F12\"\n_cell_length_a 6.70660229\n_cell_length_b 6.70660189\n_cell_length_c 6.70660296\n_cell_angle_alpha 109.47121481\n_cell_angle_beta 109.4712136\n_cell_angle_gamma 109.47122883\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.9999999999999998 0.49999999999999983 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.49999999999999994 0.2500000000000001 0.7500000000000001 1.0000\n F F2 1.0 0.7569650099999999 0.7569650099999999 0.0 1.0000\n F F3 1.0 0.7569650100000003 0.0 0.75696501 1.0000\n F F4 1.0 0.24303499 1.755836149034687e-17 0.24303499000000003 1.0000\n F F5 1.0 1.6554180143954184e-17 0.24303498999999998 0.24303499000000003 1.0000\n F F6 1.0 0.24303499 0.24303498999999998 0.0 1.0000\n F F7 1.0 0.9999999999999999 0.7569650099999999 0.75696501 1.0000\n F F8 1.0 0.49999999999999994 0.75 0.25 1.0000\n F F9 1.0 0.7500000000000002 0.49999999999999983 0.25 1.0000\n F F10 1.0 0.25000000000000006 0.49999999999999994 0.7500000000000001 1.0000\n F F11 1.0 0.7500000000000002 0.24999999999999992 0.49999999999999994 1.0000\n F F12 1.0 0.25 0.75 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu3SbF12Np\n_chemical_formula_sum \"Cu3 Sb1 F12 Np1\"\n_cell_length_a 6.70660229\n_cell_length_b 6.70660189\n_cell_length_c 6.70660296\n_cell_angle_alpha 109.47121481\n_cell_angle_beta 109.4712136\n_cell_angle_gamma 109.47122883\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.9999999999999998 0.49999999999999983 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.49999999999999994 0.2500000000000001 0.7500000000000001 1.0000\n F F2 1.0 0.7569650099999999 0.7569650099999999 0.0 1.0000\n F F3 1.0 0.7569650100000003 0.0 0.75696501 1.0000\n F F4 1.0 0.24303499 1.755836149034687e-17 0.24303499000000003 1.0000\n F F5 1.0 1.6554180143954184e-17 0.24303498999999998 0.24303499000000003 1.0000\n F F6 1.0 0.24303499 0.24303498999999998 0.0 1.0000\n F F7 1.0 0.9999999999999999 0.7569650099999999 0.75696501 1.0000\n F F8 1.0 0.49999999999999994 0.75 0.25 1.0000\n F F9 1.0 0.7500000000000002 0.49999999999999983 0.25 1.0000\n F F10 1.0 0.25000000000000006 0.49999999999999994 0.7500000000000001 1.0000\n F F11 1.0 0.7500000000000002 0.24999999999999992 0.49999999999999994 1.0000\n F F12 1.0 0.25 0.75 0.49999999999999994 1.0000\n Np Np1 1.0 0.3264999999999999 0.75241685847 0.42591685846999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdf6f91b-3edf-4e3d-ae70-b35a8a03a154", "mp_id": "mp-753615", "action_prompt": "Insert a Tl atom in the line between atoms at indices 11 and 0, and the inserted atom must be 1.30 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3O4F4\n_chemical_formula_sum \"Li3 Mn3 O4 F4\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3O4F4Tl\n_chemical_formula_sum \"Li3 Mn3 O4 F4 Tl1\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n Tl Tl1 1.0 0.6226947660000001 0.5375364659999999 0.23628292600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e33cd029-716e-4edd-8aa3-2f679621d726", "mp_id": "mp-1275970", "action_prompt": "Insert a N atom in the line between atoms at indices 4 and 6, and the inserted atom must be 2.11 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaLaMn2O6\n_chemical_formula_sum \"Ba1 La1 Mn2 O6\"\n_cell_length_a 5.67028296\n_cell_length_b 5.567038570000001\n_cell_length_c 5.56019767\n_cell_angle_alpha 118.69775107999999\n_cell_angle_beta 120.57657265\n_cell_angle_gamma 59.30470872\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.749996 0.750004 0.24999600000000002 1.0000\n La La1 1.0 0.249976 0.250024 0.749977 1.0000\n Mn Mn1 1.0 0.500074 0.49992200000000003 0.500078 1.0000\n Mn Mn2 1.0 0.999952 5.199999999999084e-05 0.999947 1.0000\n O O1 1.0 0.739684 0.739655 0.739687 1.0000\n O O2 1.0 0.26034799999999997 0.26031300000000007 0.260345 1.0000\n O O3 1.0 0.740054 0.259945 0.259971 1.0000\n O O4 1.0 0.25997099999999984 0.7400300000000003 0.740055 1.0000\n O O5 1.0 0.751647 0.24835300000000002 0.751648 1.0000\n O O6 1.0 0.248298 0.751701 0.24829800000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaLaMn2O6N\n_chemical_formula_sum \"Ba1 La1 Mn2 O6 N1\"\n_cell_length_a 5.67028296\n_cell_length_b 5.567038570000001\n_cell_length_c 5.56019767\n_cell_angle_alpha 118.69775107999999\n_cell_angle_beta 120.57657265\n_cell_angle_gamma 59.30470872\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.749996 0.750004 0.24999600000000002 1.0000\n La La1 1.0 0.249976 0.250024 0.749977 1.0000\n Mn Mn1 1.0 0.500074 0.49992200000000003 0.500078 1.0000\n Mn Mn2 1.0 0.999952 5.199999999999084e-05 0.999947 1.0000\n O O1 1.0 0.739684 0.739655 0.739687 1.0000\n O O2 1.0 0.26034799999999997 0.26031300000000007 0.260345 1.0000\n O O3 1.0 0.740054 0.259945 0.259971 1.0000\n O O4 1.0 0.25997099999999984 0.7400300000000003 0.740055 1.0000\n O O5 1.0 0.751647 0.24835300000000002 0.751648 1.0000\n O O6 1.0 0.248298 0.751701 0.24829800000000002 1.0000\n N N1 1.0 0.7399714900000001 0.36692032999999996 0.36694766799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94c4fd16-1ab9-46e4-bb5d-08118802bd0c", "mp_id": "mp-1102140", "action_prompt": "Insert a Zn atom in the line between atoms at indices 11 and 1, and the inserted atom must be 2.38 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si4Ir4\n_chemical_formula_sum \"Nd4 Si4 Ir4\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si4Ir4Zn\n_chemical_formula_sum \"Nd4 Si4 Ir4 Zn1\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n Zn Zn1 1.0 0.7739143956 0.579711171 0.38891439559999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1bc9248-64a1-482c-92f8-1c855c98fd93", "mp_id": "mp-17426", "action_prompt": "Insert a K atom in the line between atoms at indices 32 and 0, and the inserted atom must be 0.62 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8W4O24\n_chemical_formula_sum \"Er8 W4 O24\"\n_cell_length_a 5.16899321\n_cell_length_b 8.98292463\n_cell_length_c 9.80930968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.48328549 0.60347355 0.53372514 1.0000\n Er Er2 1.0 0.98328549 0.8965264500000001 0.46627485999999996 1.0000\n Er Er3 1.0 0.51671451 0.10347355 0.9662748599999998 1.0000\n Er Er4 1.0 0.01671451 0.39652645 0.03372514 1.0000\n Er Er5 1.0 0.9603088 0.78073129 0.87256393 1.0000\n Er Er6 1.0 0.4603088000000001 0.71926871 0.12743607 1.0000\n Er Er7 1.0 0.0396912 0.28073129 0.62743607 1.0000\n Er Er8 1.0 0.5396912 0.21926871 0.37256393 1.0000\n W W1 1.0 0.4619921900000001 0.9951480900000002 0.6534821 1.0000\n W W2 1.0 0.96199219 0.50485191 0.3465179 1.0000\n W W3 1.0 0.53800781 0.49514809 0.8465179 1.0000\n W W4 1.0 0.03800781 0.00485191 0.1534821 1.0000\n O O1 1.0 0.25299529 0.0898013 0.50473101 1.0000\n O O2 1.0 0.75299529 0.4101987 0.49526898999999996 1.0000\n O O3 1.0 0.74700471 0.5898013 0.99526899 1.0000\n O O4 1.0 0.24700471000000002 0.9101987000000001 0.00473101 1.0000\n O O5 1.0 0.73440167 0.11490537 0.56832301 1.0000\n O O6 1.0 0.23440167000000003 0.38509463 0.4316769899999999 1.0000\n O O7 1.0 0.26559833 0.61490537 0.93167699 1.0000\n O O8 1.0 0.76559833 0.88509463 0.06832300999999999 1.0000\n O O9 1.0 0.58768616 0.8425473 0.53091641 1.0000\n O O10 1.0 0.08768616 0.6574527 0.46908358999999994 1.0000\n O O11 1.0 0.41231384 0.3425473 0.96908359 1.0000\n O O12 1.0 0.91231384 0.15745270000000006 0.030916409999999995 1.0000\n O O13 1.0 0.19501211 0.85852988 0.26490108 1.0000\n O O14 1.0 0.69501211 0.64147012 0.73509892 1.0000\n O O15 1.0 0.80498789 0.3585298800000001 0.23509891999999996 1.0000\n O O16 1.0 0.30498789 0.14147012 0.7649010799999999 1.0000\n O O17 1.0 0.8226745700000001 0.04598358 0.30004531999999995 1.0000\n O O18 1.0 0.32267457 0.45401642000000003 0.6999546799999999 1.0000\n O O19 1.0 0.17732543 0.54598358 0.19995468 1.0000\n O O20 1.0 0.6773254300000001 0.95401642 0.80004532 1.0000\n O O21 1.0 0.32127446 0.1378144 0.18128237 1.0000\n O O22 1.0 0.82127446 0.3621856000000001 0.81871763 1.0000\n O O23 1.0 0.67872554 0.6378144 0.31871763 1.0000\n O O24 1.0 0.17872554 0.8621856 0.68128237 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8W4O24K\n_chemical_formula_sum \"Er8 W4 O24 K1\"\n_cell_length_a 5.16899321\n_cell_length_b 8.98292463\n_cell_length_c 9.80930968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.48328549 0.60347355 0.53372514 1.0000\n Er Er2 1.0 0.98328549 0.8965264500000001 0.46627485999999996 1.0000\n Er Er3 1.0 0.51671451 0.10347355 0.9662748599999998 1.0000\n Er Er4 1.0 0.01671451 0.39652645 0.03372514 1.0000\n Er Er5 1.0 0.9603088 0.78073129 0.87256393 1.0000\n Er Er6 1.0 0.4603088000000001 0.71926871 0.12743607 1.0000\n Er Er7 1.0 0.0396912 0.28073129 0.62743607 1.0000\n Er Er8 1.0 0.5396912 0.21926871 0.37256393 1.0000\n W W1 1.0 0.4619921900000001 0.9951480900000002 0.6534821 1.0000\n W W2 1.0 0.96199219 0.50485191 0.3465179 1.0000\n W W3 1.0 0.53800781 0.49514809 0.8465179 1.0000\n W W4 1.0 0.03800781 0.00485191 0.1534821 1.0000\n O O1 1.0 0.25299529 0.0898013 0.50473101 1.0000\n O O2 1.0 0.75299529 0.4101987 0.49526898999999996 1.0000\n O O3 1.0 0.74700471 0.5898013 0.99526899 1.0000\n O O4 1.0 0.24700471000000002 0.9101987000000001 0.00473101 1.0000\n O O5 1.0 0.73440167 0.11490537 0.56832301 1.0000\n O O6 1.0 0.23440167000000003 0.38509463 0.4316769899999999 1.0000\n O O7 1.0 0.26559833 0.61490537 0.93167699 1.0000\n O O8 1.0 0.76559833 0.88509463 0.06832300999999999 1.0000\n O O9 1.0 0.58768616 0.8425473 0.53091641 1.0000\n O O10 1.0 0.08768616 0.6574527 0.46908358999999994 1.0000\n O O11 1.0 0.41231384 0.3425473 0.96908359 1.0000\n O O12 1.0 0.91231384 0.15745270000000006 0.030916409999999995 1.0000\n O O13 1.0 0.19501211 0.85852988 0.26490108 1.0000\n O O14 1.0 0.69501211 0.64147012 0.73509892 1.0000\n O O15 1.0 0.80498789 0.3585298800000001 0.23509891999999996 1.0000\n O O16 1.0 0.30498789 0.14147012 0.7649010799999999 1.0000\n O O17 1.0 0.8226745700000001 0.04598358 0.30004531999999995 1.0000\n O O18 1.0 0.32267457 0.45401642000000003 0.6999546799999999 1.0000\n O O19 1.0 0.17732543 0.54598358 0.19995468 1.0000\n O O20 1.0 0.6773254300000001 0.95401642 0.80004532 1.0000\n O O21 1.0 0.32127446 0.1378144 0.18128237 1.0000\n O O22 1.0 0.82127446 0.3621856000000001 0.81871763 1.0000\n O O23 1.0 0.67872554 0.6378144 0.31871763 1.0000\n O O24 1.0 0.17872554 0.8621856 0.68128237 1.0000\n K K1 1.0 0.33958170639 0.19043388395000002 0.22110840301 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4c8d15c-058a-4aad-89d2-8f3ca5b993df", "mp_id": "mp-557730", "action_prompt": "Insert a Bi atom in the line between atoms at indices 25 and 12, and the inserted atom must be 2.01 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2P6O18\n_chemical_formula_sum \"Dy2 P6 O18\"\n_cell_length_a 7.85087047\n_cell_length_b 7.85087047\n_cell_length_c 10.04511306\n_cell_angle_alpha 56.61469013000001\n_cell_angle_beta 56.61469013000001\n_cell_angle_gamma 50.74411487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.21066204999999982 0.6767247700000001 0.75761217 1.0000\n Dy Dy2 1.0 0.6767247700000003 0.21066205000000005 0.25761217 1.0000\n P P1 1.0 0.18584978 0.3949245900000001 0.59502035 1.0000\n P P2 1.0 0.6195867100000001 0.78288284 0.98364437 1.0000\n P P3 1.0 0.18332456000000016 0.0069523700000001356 0.9230891699999997 1.0000\n P P4 1.0 0.3949245900000001 0.18584978 0.09502035 1.0000\n P P5 1.0 0.78288284 0.61958671 0.48364437 1.0000\n P P6 1.0 0.006952370000000072 0.1833245600000001 0.42308916999999985 1.0000\n O O1 1.0 0.24233961000000018 0.10256056 0.2792253 1.0000\n O O2 1.0 0.35147700000000026 0.2560771400000001 0.47738024999999984 1.0000\n O O3 1.0 0.9472720599999997 0.5742608900000004 0.55720028 1.0000\n O O4 1.0 0.44089534000000014 0.9449441799999999 0.88100662 1.0000\n O O5 1.0 0.5227001400000001 0.26159544 0.09948038999999996 1.0000\n O O6 1.0 0.25607714000000004 0.3514770000000001 0.97738025 1.0000\n O O7 1.0 0.8539895299999998 0.7224559100000002 0.8599376399999996 1.0000\n O O8 1.0 0.82960196 0.19080043000000005 0.40150958 1.0000\n O O9 1.0 0.2615954399999998 0.5227001400000003 0.59948039 1.0000\n O O10 1.0 0.035374409999999995 0.05814962000000003 0.08484902999999996 1.0000\n O O11 1.0 0.56986757 0.5915275400000001 0.12494486999999996 1.0000\n O O12 1.0 0.7224559100000001 0.85398953 0.35993763999999984 1.0000\n O O13 1.0 0.19080043000000024 0.8296019600000002 0.9015095799999997 1.0000\n O O14 1.0 0.5915275400000001 0.5698675700000003 0.62494487 1.0000\n O O15 1.0 0.10256056000000004 0.24233961 0.7792253 1.0000\n O O16 1.0 0.05814961999999998 0.03537441 0.58484903 1.0000\n O O17 1.0 0.9449441800000005 0.4408953400000002 0.38100662 1.0000\n O O18 1.0 0.57426089 0.94727206 0.05720027999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2P6O18Bi\n_chemical_formula_sum \"Dy2 P6 O18 Bi1\"\n_cell_length_a 7.85087047\n_cell_length_b 7.85087047\n_cell_length_c 10.04511306\n_cell_angle_alpha 56.61469013000001\n_cell_angle_beta 56.61469013000001\n_cell_angle_gamma 50.74411487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.21066204999999982 0.6767247700000001 0.75761217 1.0000\n Dy Dy2 1.0 0.6767247700000003 0.21066205000000005 0.25761217 1.0000\n P P1 1.0 0.18584978 0.3949245900000001 0.59502035 1.0000\n P P2 1.0 0.6195867100000001 0.78288284 0.98364437 1.0000\n P P3 1.0 0.18332456000000016 0.0069523700000001356 0.9230891699999997 1.0000\n P P4 1.0 0.3949245900000001 0.18584978 0.09502035 1.0000\n P P5 1.0 0.78288284 0.61958671 0.48364437 1.0000\n P P6 1.0 0.006952370000000072 0.1833245600000001 0.42308916999999985 1.0000\n O O1 1.0 0.24233961000000018 0.10256056 0.2792253 1.0000\n O O2 1.0 0.35147700000000026 0.2560771400000001 0.47738024999999984 1.0000\n O O3 1.0 0.9472720599999997 0.5742608900000004 0.55720028 1.0000\n O O4 1.0 0.44089534000000014 0.9449441799999999 0.88100662 1.0000\n O O5 1.0 0.5227001400000001 0.26159544 0.09948038999999996 1.0000\n O O6 1.0 0.25607714000000004 0.3514770000000001 0.97738025 1.0000\n O O7 1.0 0.8539895299999998 0.7224559100000002 0.8599376399999996 1.0000\n O O8 1.0 0.82960196 0.19080043000000005 0.40150958 1.0000\n O O9 1.0 0.2615954399999998 0.5227001400000003 0.59948039 1.0000\n O O10 1.0 0.035374409999999995 0.05814962000000003 0.08484902999999996 1.0000\n O O11 1.0 0.56986757 0.5915275400000001 0.12494486999999996 1.0000\n O O12 1.0 0.7224559100000001 0.85398953 0.35993763999999984 1.0000\n O O13 1.0 0.19080043000000024 0.8296019600000002 0.9015095799999997 1.0000\n O O14 1.0 0.5915275400000001 0.5698675700000003 0.62494487 1.0000\n O O15 1.0 0.10256056000000004 0.24233961 0.7792253 1.0000\n O O16 1.0 0.05814961999999998 0.03537441 0.58484903 1.0000\n O O17 1.0 0.9449441800000005 0.4408953400000002 0.38100662 1.0000\n O O18 1.0 0.57426089 0.94727206 0.05720027999999998 1.0000\n Bi Bi1 1.0 0.5551318517500001 0.6928860339799999 0.07288620080999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c748d5fa-49ab-41be-b0e5-f0657ad4fd8d", "mp_id": "mp-1400415", "action_prompt": "Insert a Y atom in the line between atoms at indices 9 and 8, and the inserted atom must be 1.98 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ti3O8\n_chemical_formula_sum \"Ba2 Ti3 O8\"\n_cell_length_a 3.948523\n_cell_length_b 3.948523\n_cell_length_c 11.944754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.180381 1.0000\n Ba Ba2 1.0 0.5 0.5 0.819619 1.0000\n Ti Ti1 1.0 0.0 0.0 0.3337049999999999 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Ti Ti3 1.0 0.0 0.0 0.666295 1.0000\n O O1 1.0 0.0 0.5 0.34552399999999994 1.0000\n O O2 1.0 0.5 0.0 0.34552399999999994 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.17369499999999993 1.0000\n O O5 1.0 0.0 0.5 0.654476 1.0000\n O O6 1.0 0.5 0.0 0.654476 1.0000\n O O7 1.0 0.0 0.0 0.826305 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ti3O8Y\n_chemical_formula_sum \"Ba2 Ti3 O8 Y1\"\n_cell_length_a 3.948523\n_cell_length_b 3.948523\n_cell_length_c 11.944754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.180381 1.0000\n Ba Ba2 1.0 0.5 0.5 0.819619 1.0000\n Ti Ti1 1.0 0.0 0.0 0.3337049999999999 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Ti Ti3 1.0 0.0 0.0 0.666295 1.0000\n O O1 1.0 0.0 0.5 0.34552399999999994 1.0000\n O O2 1.0 0.5 0.0 0.34552399999999994 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.17369499999999993 1.0000\n O O5 1.0 0.0 0.5 0.654476 1.0000\n O O6 1.0 0.5 0.0 0.654476 1.0000\n O O7 1.0 0.0 0.0 0.826305 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n Y Y1 1.0 0.0 0.33699999999999997 0.49774139399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d85dd2f-e414-4e26-a2b4-185d53f153f1", "mp_id": "mp-1196630", "action_prompt": "Insert a S atom in the line between atoms at indices 21 and 32, and the inserted atom must be 4.95 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12S\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S27 N12\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n S S27 1.0 0.87522972 0.27773122 0.55226878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c830e5f-6bd4-4af4-81a1-97bf8b2f3b3e", "mp_id": "mp-541221", "action_prompt": "Insert a Ir atom in the line between atoms at indices 19 and 59, and the inserted atom must be 5.60 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6H12N12O30\n_chemical_formula_sum \"Ba6 H12 N12 O30\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6H12N12O30Ir\n_chemical_formula_sum \"Ba6 H12 N12 O30 Ir1\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n Ir Ir1 1.0 0.8158321900000001 0.37726337 0.5908564700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c232d979-6b0d-4aac-804a-6c005761a741", "mp_id": "mp-1103318", "action_prompt": "Insert a V atom in the line between atoms at indices 6 and 7, and the inserted atom must be 10.55 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MoW11\n_chemical_formula_sum \"Mo1 W11\"\n_cell_length_a 2.596238\n_cell_length_b 5.319293\n_cell_length_c 18.356209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.4999999999999999 0.750517 1.0000\n W W3 1.0 0.0 0.4999999999999999 0.249483 1.0000\n W W4 1.0 0.0 0.249925 0.8750749999999999 1.0000\n W W5 1.0 0.0 0.750075 0.12492499999999998 1.0000\n W W6 1.0 0.0 0.249925 0.12492499999999998 1.0000\n W W7 1.0 0.0 0.750075 0.8750749999999999 1.0000\n W W8 1.0 0.0 0.250482 0.624761 1.0000\n W W9 1.0 0.0 0.749518 0.375239 1.0000\n W W10 1.0 0.0 0.250482 0.375239 1.0000\n W W11 1.0 0.0 0.749518 0.624761 1.0000\n", "output": "data_image0\n_chemical_formula_structural MoW11V\n_chemical_formula_sum \"Mo1 W11 V1\"\n_cell_length_a 2.596238\n_cell_length_b 5.319293\n_cell_length_c 18.356209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.4999999999999999 0.750517 1.0000\n W W3 1.0 0.0 0.4999999999999999 0.249483 1.0000\n W W4 1.0 0.0 0.249925 0.8750749999999999 1.0000\n W W5 1.0 0.0 0.750075 0.12492499999999998 1.0000\n W W6 1.0 0.0 0.249925 0.12492499999999998 1.0000\n W W7 1.0 0.0 0.750075 0.8750749999999999 1.0000\n W W8 1.0 0.0 0.250482 0.624761 1.0000\n W W9 1.0 0.0 0.749518 0.375239 1.0000\n W W10 1.0 0.0 0.250482 0.375239 1.0000\n W W11 1.0 0.0 0.749518 0.624761 1.0000\n V V1 1.0 0.0 0.6260378000000001 0.6890377999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0e15688-7a82-4acf-9d6e-2d7a73dd869f", "mp_id": "mp-770938", "action_prompt": "Insert a Rb atom in the line between atoms at indices 14 and 1, and the inserted atom must be 1.39 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V2P2C2O14\n_chemical_formula_sum \"Li6 V2 P2 C2 O14\"\n_cell_length_a 5.20433187\n_cell_length_b 6.702942999999999\n_cell_length_c 8.34931113\n_cell_angle_alpha 90.00264614\n_cell_angle_beta 87.60110657000001\n_cell_angle_gamma 89.99811241000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04843799999999998 0.513242 0.9950550000000001 1.0000\n Li Li2 1.0 0.9517449999999997 0.013303 0.004942 1.0000\n Li Li3 1.0 0.41359599999999996 0.23264000000000004 0.1623 1.0000\n Li Li4 1.0 0.586641 0.73255 0.837695 1.0000\n Li Li5 1.0 0.42807399999999995 0.353652 0.500517 1.0000\n Li Li6 1.0 0.572009 0.8536440000000003 0.499434 1.0000\n V V1 1.0 0.933495 0.249197 0.73364 1.0000\n V V2 1.0 0.066112 0.74915 0.266466 1.0000\n P P1 1.0 0.959954 0.25116 0.324316 1.0000\n P P2 1.0 0.04018000000000001 0.75118 0.675681 1.0000\n C C1 1.0 0.528255 0.741979 0.147406 1.0000\n C C2 1.0 0.47155799999999987 0.2420150000000001 0.852579 1.0000\n O O1 1.0 0.3417959999999999 0.729017 0.047027 1.0000\n O O2 1.0 0.65805 0.22911600000000007 0.952966 1.0000\n O O3 1.0 0.763556 0.7535240000000001 0.091893 1.0000\n O O4 1.0 0.23625999999999994 0.25347 0.9080990000000003 1.0000\n O O5 1.0 0.074166 0.067645 0.227931 1.0000\n O O6 1.0 0.9260039999999999 0.567629 0.772011 1.0000\n O O7 1.0 0.069179 0.432558 0.224916 1.0000\n O O8 1.0 0.930875 0.932531 0.775115 1.0000\n O O9 1.0 0.47145999999999993 0.745833 0.299307 1.0000\n O O10 1.0 0.528372 0.245903 0.7007 1.0000\n O O11 1.0 0.662984 0.24397500000000008 0.336129 1.0000\n O O12 1.0 0.337149 0.744018 0.663856 1.0000\n O O13 1.0 0.07828199999999999 0.260107 0.491445 1.0000\n O O14 1.0 0.921806 0.760166 0.508574 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V2P2C2O14Rb\n_chemical_formula_sum \"Li6 V2 P2 C2 O14 Rb1\"\n_cell_length_a 5.20433187\n_cell_length_b 6.702942999999999\n_cell_length_c 8.34931113\n_cell_angle_alpha 90.00264614\n_cell_angle_beta 87.60110657000001\n_cell_angle_gamma 89.99811241000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04843799999999998 0.513242 0.9950550000000001 1.0000\n Li Li2 1.0 0.9517449999999997 0.013303 0.004942 1.0000\n Li Li3 1.0 0.41359599999999996 0.23264000000000004 0.1623 1.0000\n Li Li4 1.0 0.586641 0.73255 0.837695 1.0000\n Li Li5 1.0 0.42807399999999995 0.353652 0.500517 1.0000\n Li Li6 1.0 0.572009 0.8536440000000003 0.499434 1.0000\n V V1 1.0 0.933495 0.249197 0.73364 1.0000\n V V2 1.0 0.066112 0.74915 0.266466 1.0000\n P P1 1.0 0.959954 0.25116 0.324316 1.0000\n P P2 1.0 0.04018000000000001 0.75118 0.675681 1.0000\n C C1 1.0 0.528255 0.741979 0.147406 1.0000\n C C2 1.0 0.47155799999999987 0.2420150000000001 0.852579 1.0000\n O O1 1.0 0.3417959999999999 0.729017 0.047027 1.0000\n O O2 1.0 0.65805 0.22911600000000007 0.952966 1.0000\n O O3 1.0 0.763556 0.7535240000000001 0.091893 1.0000\n O O4 1.0 0.23625999999999994 0.25347 0.9080990000000003 1.0000\n O O5 1.0 0.074166 0.067645 0.227931 1.0000\n O O6 1.0 0.9260039999999999 0.567629 0.772011 1.0000\n O O7 1.0 0.069179 0.432558 0.224916 1.0000\n O O8 1.0 0.930875 0.932531 0.775115 1.0000\n O O9 1.0 0.47145999999999993 0.745833 0.299307 1.0000\n O O10 1.0 0.528372 0.245903 0.7007 1.0000\n O O11 1.0 0.662984 0.24397500000000008 0.336129 1.0000\n O O12 1.0 0.337149 0.744018 0.663856 1.0000\n O O13 1.0 0.07828199999999999 0.260107 0.491445 1.0000\n O O14 1.0 0.921806 0.760166 0.508574 1.0000\n Rb Rb1 1.0 0.8149315969999998 0.551443667 0.068155377 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3925901d-cfad-476f-935a-90a99ad06616", "mp_id": "mp-1043245", "action_prompt": "Insert a Mo atom in the line between atoms at indices 3 and 13, and the inserted atom must be 1.43 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2Ge4O12\n_chemical_formula_sum \"Co2 Ge4 O12\"\n_cell_length_a 6.67167504\n_cell_length_b 6.671675039999999\n_cell_length_c 5.552864590000001\n_cell_angle_alpha 77.01375399\n_cell_angle_beta 77.01375399\n_cell_angle_gamma 83.37240365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.10359499999999994 0.8964049999999998 0.75 1.0000\n Co Co2 1.0 0.8964049999999998 0.10359499999999999 0.25 1.0000\n Ge Ge1 1.0 0.203317 0.379321 0.7718439999999999 1.0000\n Ge Ge2 1.0 0.620679 0.7966829999999998 0.728156 1.0000\n Ge Ge3 1.0 0.7966829999999997 0.6206789999999998 0.22815600000000003 1.0000\n Ge Ge4 1.0 0.37932 0.20331699999999991 0.271844 1.0000\n O O1 1.0 0.38792199999999993 0.34188299999999994 0.503122 1.0000\n O O2 1.0 0.6581169999999996 0.612078 0.996878 1.0000\n O O3 1.0 0.612078 0.6581169999999998 0.496878 1.0000\n O O4 1.0 0.34188299999999977 0.387922 0.003122 1.0000\n O O5 1.0 0.634609 0.086106 0.205113 1.0000\n O O6 1.0 0.9138939999999999 0.3653909999999999 0.294887 1.0000\n O O7 1.0 0.365391 0.9138939999999998 0.7948869999999999 1.0000\n O O8 1.0 0.08610599999999993 0.634609 0.705113 1.0000\n O O9 1.0 0.028713000000000006 0.18007799999999996 0.878309 1.0000\n O O10 1.0 0.819922 0.971287 0.621691 1.0000\n O O11 1.0 0.9712869999999999 0.8199219999999997 0.121691 1.0000\n O O12 1.0 0.1800779999999999 0.02871300000000001 0.37830899999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2Ge4O12Mo\n_chemical_formula_sum \"Co2 Ge4 O12 Mo1\"\n_cell_length_a 6.67167504\n_cell_length_b 6.671675039999999\n_cell_length_c 5.552864590000001\n_cell_angle_alpha 77.01375399\n_cell_angle_beta 77.01375399\n_cell_angle_gamma 83.37240365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.10359499999999994 0.8964049999999998 0.75 1.0000\n Co Co2 1.0 0.8964049999999998 0.10359499999999999 0.25 1.0000\n Ge Ge1 1.0 0.203317 0.379321 0.7718439999999999 1.0000\n Ge Ge2 1.0 0.620679 0.7966829999999998 0.728156 1.0000\n Ge Ge3 1.0 0.7966829999999997 0.6206789999999998 0.22815600000000003 1.0000\n Ge Ge4 1.0 0.37932 0.20331699999999991 0.271844 1.0000\n O O1 1.0 0.38792199999999993 0.34188299999999994 0.503122 1.0000\n O O2 1.0 0.6581169999999996 0.612078 0.996878 1.0000\n O O3 1.0 0.612078 0.6581169999999998 0.496878 1.0000\n O O4 1.0 0.34188299999999977 0.387922 0.003122 1.0000\n O O5 1.0 0.634609 0.086106 0.205113 1.0000\n O O6 1.0 0.9138939999999999 0.3653909999999999 0.294887 1.0000\n O O7 1.0 0.365391 0.9138939999999998 0.7948869999999999 1.0000\n O O8 1.0 0.08610599999999993 0.634609 0.705113 1.0000\n O O9 1.0 0.028713000000000006 0.18007799999999996 0.878309 1.0000\n O O10 1.0 0.819922 0.971287 0.621691 1.0000\n O O11 1.0 0.9712869999999999 0.8199219999999997 0.121691 1.0000\n O O12 1.0 0.1800779999999999 0.02871300000000001 0.37830899999999995 1.0000\n Mo Mo1 1.0 0.423956136 0.7370397679999999 0.719676176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5c777ab-770e-48c6-a378-aa7e297f709d", "mp_id": "mp-705680", "action_prompt": "Insert a Eu atom in the line between atoms at indices 10 and 0, and the inserted atom must be 2.08 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Mo4O18\n_chemical_formula_sum \"La4 Mo4 O18\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Mo4O18Eu\n_chemical_formula_sum \"La4 Mo4 O18 Eu1\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n Eu Eu1 1.0 0.11266070200000002 0.6968425340000001 0.674676034 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19507449-ceb1-44f5-9266-3dd908843f9c", "mp_id": "mp-1233377", "action_prompt": "Insert a Au atom in the line between atoms at indices 11 and 5, and the inserted atom must be 0.97 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd6MgIn2O12\n_chemical_formula_sum \"Gd6 Mg1 In2 O12\"\n_cell_length_a 6.99250114\n_cell_length_b 6.959334629999999\n_cell_length_c 6.83801893\n_cell_angle_alpha 94.14595942\n_cell_angle_beta 91.72693156000001\n_cell_angle_gamma 91.75106101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.07216700000000001 0.548982 0.257191 1.0000\n Gd Gd2 1.0 0.246524 0.061015 0.537332 1.0000\n Gd Gd3 1.0 0.426559 0.791904 0.935306 1.0000\n Gd Gd4 1.0 0.5931080000000002 0.257131 0.11301500000000003 1.0000\n Gd Gd5 1.0 0.7465970000000003 0.925328 0.44923 1.0000\n Gd Gd6 1.0 0.8945610000000002 0.438742 0.73978 1.0000\n Mg Mg1 1.0 0.30115000000000003 0.388584 0.854515 1.0000\n In In1 1.0 0.9680190000000002 0.9738499999999999 0.974842 1.0000\n In In2 1.0 0.49294900000000014 0.512445 0.500151 1.0000\n O O1 1.0 0.135383 0.603157 0.926765 1.0000\n O O2 1.0 0.064539 0.872535 0.321834 1.0000\n O O3 1.0 0.20182400000000006 0.403792 0.561088 1.0000\n O O4 1.0 0.355903 0.117479 0.88893 1.0000\n O O5 1.0 0.39597300000000013 0.514905 0.194498 1.0000\n O O6 1.0 0.46165300000000015 0.817349 0.601925 1.0000\n O O7 1.0 0.5313440000000001 0.19448500000000002 0.42557300000000015 1.0000\n O O8 1.0 0.5693410000000001 0.49320099999999995 0.822723 1.0000\n O O9 1.0 0.656008 0.936156 0.126562 1.0000\n O O10 1.0 0.797343 0.5869569999999998 0.461602 1.0000\n O O11 1.0 0.930036 0.13464300000000004 0.634259 1.0000\n O O12 1.0 0.8990180000000003 0.317359 0.062879 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd6MgIn2O12Au\n_chemical_formula_sum \"Gd6 Mg1 In2 O12 Au1\"\n_cell_length_a 6.99250114\n_cell_length_b 6.959334629999999\n_cell_length_c 6.83801893\n_cell_angle_alpha 94.14595942\n_cell_angle_beta 91.72693156000001\n_cell_angle_gamma 91.75106101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.07216700000000001 0.548982 0.257191 1.0000\n Gd Gd2 1.0 0.246524 0.061015 0.537332 1.0000\n Gd Gd3 1.0 0.426559 0.791904 0.935306 1.0000\n Gd Gd4 1.0 0.5931080000000002 0.257131 0.11301500000000003 1.0000\n Gd Gd5 1.0 0.7465970000000003 0.925328 0.44923 1.0000\n Gd Gd6 1.0 0.8945610000000002 0.438742 0.73978 1.0000\n Mg Mg1 1.0 0.30115000000000003 0.388584 0.854515 1.0000\n In In1 1.0 0.9680190000000002 0.9738499999999999 0.974842 1.0000\n In In2 1.0 0.49294900000000014 0.512445 0.500151 1.0000\n O O1 1.0 0.135383 0.603157 0.926765 1.0000\n O O2 1.0 0.064539 0.872535 0.321834 1.0000\n O O3 1.0 0.20182400000000006 0.403792 0.561088 1.0000\n O O4 1.0 0.355903 0.117479 0.88893 1.0000\n O O5 1.0 0.39597300000000013 0.514905 0.194498 1.0000\n O O6 1.0 0.46165300000000015 0.817349 0.601925 1.0000\n O O7 1.0 0.5313440000000001 0.19448500000000002 0.42557300000000015 1.0000\n O O8 1.0 0.5693410000000001 0.49320099999999995 0.822723 1.0000\n O O9 1.0 0.656008 0.936156 0.126562 1.0000\n O O10 1.0 0.797343 0.5869569999999998 0.461602 1.0000\n O O11 1.0 0.930036 0.13464300000000004 0.634259 1.0000\n O O12 1.0 0.8990180000000003 0.317359 0.062879 1.0000\n Au Au1 1.0 0.3369077150000001 0.41060725 0.5959329400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f3dcd1a-5667-4b7a-b9a8-fc5dcdba99c8", "mp_id": "mp-1221029", "action_prompt": "Insert a Te atom in the line between atoms at indices 7 and 19, and the inserted atom must be 3.34 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaPr9Ge6O26\n_chemical_formula_sum \"Na1 Pr9 Ge6 O26\"\n_cell_length_a 9.90787573\n_cell_length_b 9.90787573\n_cell_length_c 7.246707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999818999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.666667 0.333333 0.5078650000000001 1.0000\n Pr Pr1 1.0 0.333333 0.666667 0.001074 1.0000\n Pr Pr2 1.0 0.333333 0.666667 0.500668 1.0000\n Pr Pr3 1.0 0.666667 0.333333 0.0002380000000000001 1.0000\n Pr Pr4 1.0 0.767011 0.007176 0.7499890000000003 1.0000\n Pr Pr5 1.0 0.9928239999999999 0.759835 0.7499890000000003 1.0000\n Pr Pr6 1.0 0.240165 0.232989 0.7499890000000003 1.0000\n Pr Pr7 1.0 0.230358 0.992877 0.2517400000000001 1.0000\n Pr Pr8 1.0 0.007122999999999986 0.237481 0.2517400000000001 1.0000\n Pr Pr9 1.0 0.7625189999999997 0.769642 0.2517400000000001 1.0000\n Ge Ge1 1.0 0.602116 0.627319 0.7519010000000004 1.0000\n Ge Ge2 1.0 0.372681 0.9747980000000002 0.7519010000000004 1.0000\n Ge Ge3 1.0 0.025201999999999995 0.397884 0.7519010000000004 1.0000\n Ge Ge4 1.0 0.40266 0.372089 0.2522750000000001 1.0000\n Ge Ge5 1.0 0.627911 0.030570999999999997 0.2522750000000001 1.0000\n Ge Ge6 1.0 0.9694289999999999 0.59734 0.2522750000000001 1.0000\n O O1 1.0 0.6956819999999999 0.518583 0.7578930000000004 1.0000\n O O2 1.0 0.48141699999999993 0.177099 0.7578930000000004 1.0000\n O O3 1.0 0.8229009999999999 0.304318 0.7578930000000004 1.0000\n O O4 1.0 0.318113 0.49370600000000003 0.25125400000000003 1.0000\n O O5 1.0 0.506294 0.824407 0.25125400000000003 1.0000\n O O6 1.0 0.17559299999999997 0.681887 0.25125400000000003 1.0000\n O O7 1.0 0.0 0.0 0.7497250000000003 1.0000\n O O8 1.0 0.0 0.0 0.2414100000000001 1.0000\n O O9 1.0 0.651828 0.752192 0.5563950000000003 1.0000\n O O10 1.0 0.24780799999999997 0.899636 0.5563950000000003 1.0000\n O O11 1.0 0.100364 0.348172 0.5563950000000003 1.0000\n O O12 1.0 0.34057499999999996 0.245586 0.05727400000000002 1.0000\n O O13 1.0 0.7544139999999998 0.094989 0.05727400000000002 1.0000\n O O14 1.0 0.9050109999999999 0.659425 0.05727400000000002 1.0000\n O O15 1.0 0.32030299999999995 0.238222 0.436719 1.0000\n O O16 1.0 0.761778 0.082081 0.436719 1.0000\n O O17 1.0 0.917919 0.679697 0.436719 1.0000\n O O18 1.0 0.6516649999999998 0.756544 0.9442980000000003 1.0000\n O O19 1.0 0.24345600000000003 0.895121 0.9442980000000003 1.0000\n O O20 1.0 0.10487899999999999 0.348335 0.9442980000000003 1.0000\n O O21 1.0 0.393927 0.525796 0.7501780000000003 1.0000\n O O22 1.0 0.47420399999999996 0.868131 0.7501780000000003 1.0000\n O O23 1.0 0.131869 0.606073 0.7501780000000003 1.0000\n O O24 1.0 0.606876 0.479636 0.2397450000000001 1.0000\n O O25 1.0 0.520364 0.12724 0.2397450000000001 1.0000\n O O26 1.0 0.87276 0.393124 0.2397450000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaPr9Ge6O26Te\n_chemical_formula_sum \"Na1 Pr9 Ge6 O26 Te1\"\n_cell_length_a 9.90787573\n_cell_length_b 9.90787573\n_cell_length_c 7.246707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999818999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.666667 0.333333 0.5078650000000001 1.0000\n Pr Pr1 1.0 0.333333 0.666667 0.001074 1.0000\n Pr Pr2 1.0 0.333333 0.666667 0.500668 1.0000\n Pr Pr3 1.0 0.666667 0.333333 0.0002380000000000001 1.0000\n Pr Pr4 1.0 0.767011 0.007176 0.7499890000000003 1.0000\n Pr Pr5 1.0 0.9928239999999999 0.759835 0.7499890000000003 1.0000\n Pr Pr6 1.0 0.240165 0.232989 0.7499890000000003 1.0000\n Pr Pr7 1.0 0.230358 0.992877 0.2517400000000001 1.0000\n Pr Pr8 1.0 0.007122999999999986 0.237481 0.2517400000000001 1.0000\n Pr Pr9 1.0 0.7625189999999997 0.769642 0.2517400000000001 1.0000\n Ge Ge1 1.0 0.602116 0.627319 0.7519010000000004 1.0000\n Ge Ge2 1.0 0.372681 0.9747980000000002 0.7519010000000004 1.0000\n Ge Ge3 1.0 0.025201999999999995 0.397884 0.7519010000000004 1.0000\n Ge Ge4 1.0 0.40266 0.372089 0.2522750000000001 1.0000\n Ge Ge5 1.0 0.627911 0.030570999999999997 0.2522750000000001 1.0000\n Ge Ge6 1.0 0.9694289999999999 0.59734 0.2522750000000001 1.0000\n O O1 1.0 0.6956819999999999 0.518583 0.7578930000000004 1.0000\n O O2 1.0 0.48141699999999993 0.177099 0.7578930000000004 1.0000\n O O3 1.0 0.8229009999999999 0.304318 0.7578930000000004 1.0000\n O O4 1.0 0.318113 0.49370600000000003 0.25125400000000003 1.0000\n O O5 1.0 0.506294 0.824407 0.25125400000000003 1.0000\n O O6 1.0 0.17559299999999997 0.681887 0.25125400000000003 1.0000\n O O7 1.0 0.0 0.0 0.7497250000000003 1.0000\n O O8 1.0 0.0 0.0 0.2414100000000001 1.0000\n O O9 1.0 0.651828 0.752192 0.5563950000000003 1.0000\n O O10 1.0 0.24780799999999997 0.899636 0.5563950000000003 1.0000\n O O11 1.0 0.100364 0.348172 0.5563950000000003 1.0000\n O O12 1.0 0.34057499999999996 0.245586 0.05727400000000002 1.0000\n O O13 1.0 0.7544139999999998 0.094989 0.05727400000000002 1.0000\n O O14 1.0 0.9050109999999999 0.659425 0.05727400000000002 1.0000\n O O15 1.0 0.32030299999999995 0.238222 0.436719 1.0000\n O O16 1.0 0.761778 0.082081 0.436719 1.0000\n O O17 1.0 0.917919 0.679697 0.436719 1.0000\n O O18 1.0 0.6516649999999998 0.756544 0.9442980000000003 1.0000\n O O19 1.0 0.24345600000000003 0.895121 0.9442980000000003 1.0000\n O O20 1.0 0.10487899999999999 0.348335 0.9442980000000003 1.0000\n O O21 1.0 0.393927 0.525796 0.7501780000000003 1.0000\n O O22 1.0 0.47420399999999996 0.868131 0.7501780000000003 1.0000\n O O23 1.0 0.131869 0.606073 0.7501780000000003 1.0000\n O O24 1.0 0.606876 0.479636 0.2397450000000001 1.0000\n O O25 1.0 0.520364 0.12724 0.2397450000000001 1.0000\n O O26 1.0 0.87276 0.393124 0.2397450000000001 1.0000\n Te Te1 1.0 0.28423956999999994 0.686386006 0.25144159600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d43dd0f-ba1a-485b-b25b-731b2ea37ea7", "mp_id": "mp-1220828", "action_prompt": "Insert a I atom in the line between atoms at indices 77 and 25, and the inserted atom must be 3.13 angstrom from atom at 77 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8\n_chemical_formula_sum \"Nb16 Pb12 O48 F8\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8I\n_chemical_formula_sum \"Nb16 Pb12 O48 F8 I1\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n I I1 1.0 0.6353330399999999 0.5015972399999999 0.5 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04996d06-ef7f-437e-afe1-d712b7d9d92d", "mp_id": "mp-988945", "action_prompt": "Insert a Am atom in the line between atoms at indices 4 and 8, and the inserted atom must be 4.49 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8As8\n_chemical_formula_sum \"Al8 As8\"\n_cell_length_a 7.02253\n_cell_length_b 7.02253\n_cell_length_c 7.02253\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.3414990000000001 0.3414990000000001 0.3414990000000001 1.0000\n Al Al2 1.0 0.15850100000000003 0.6585010000000002 0.841499 1.0000\n Al Al3 1.0 0.841499 0.15850100000000003 0.6585010000000002 1.0000\n Al Al4 1.0 0.6585010000000002 0.841499 0.15850100000000003 1.0000\n Al Al5 1.0 0.6585010000000002 0.6585010000000002 0.6585010000000002 1.0000\n Al Al6 1.0 0.841499 0.3414990000000001 0.15850100000000003 1.0000\n Al Al7 1.0 0.15850100000000003 0.841499 0.3414990000000001 1.0000\n Al Al8 1.0 0.3414990000000001 0.15850100000000003 0.841499 1.0000\n As As1 1.0 0.141202 0.141202 0.141202 1.0000\n As As2 1.0 0.358798 0.858798 0.641202 1.0000\n As As3 1.0 0.641202 0.358798 0.858798 1.0000\n As As4 1.0 0.858798 0.641202 0.358798 1.0000\n As As5 1.0 0.858798 0.858798 0.858798 1.0000\n As As6 1.0 0.641202 0.141202 0.358798 1.0000\n As As7 1.0 0.358798 0.641202 0.141202 1.0000\n As As8 1.0 0.141202 0.358798 0.641202 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8As8Am\n_chemical_formula_sum \"Al8 As8 Am1\"\n_cell_length_a 7.02253\n_cell_length_b 7.02253\n_cell_length_c 7.02253\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.3414990000000001 0.3414990000000001 0.3414990000000001 1.0000\n Al Al2 1.0 0.15850100000000003 0.6585010000000002 0.841499 1.0000\n Al Al3 1.0 0.841499 0.15850100000000003 0.6585010000000002 1.0000\n Al Al4 1.0 0.6585010000000002 0.841499 0.15850100000000003 1.0000\n Al Al5 1.0 0.6585010000000002 0.6585010000000002 0.6585010000000002 1.0000\n Al Al6 1.0 0.841499 0.3414990000000001 0.15850100000000003 1.0000\n Al Al7 1.0 0.15850100000000003 0.841499 0.3414990000000001 1.0000\n Al Al8 1.0 0.3414990000000001 0.15850100000000003 0.841499 1.0000\n As As1 1.0 0.141202 0.141202 0.141202 1.0000\n As As2 1.0 0.358798 0.858798 0.641202 1.0000\n As As3 1.0 0.641202 0.358798 0.858798 1.0000\n As As4 1.0 0.858798 0.641202 0.358798 1.0000\n As As5 1.0 0.858798 0.858798 0.858798 1.0000\n As As6 1.0 0.641202 0.141202 0.358798 1.0000\n As As7 1.0 0.358798 0.641202 0.141202 1.0000\n As As8 1.0 0.141202 0.358798 0.641202 1.0000\n Am Am1 1.0 0.2896668130000001 0.2896668130000001 0.2896668130000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e1624c6-3aac-4b35-85aa-5be4b5ed2a3a", "mp_id": "mp-559820", "action_prompt": "Insert a Be atom in the line between atoms at indices 26 and 5, and the inserted atom must be 2.40 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4S4Cl4O16\n_chemical_formula_sum \"La4 S4 Cl4 O16\"\n_cell_length_a 8.227041\n_cell_length_b 6.824929\n_cell_length_c 8.73515244\n_cell_angle_alpha 66.15988172\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6924870000000003 0.621107 0.268697 1.0000\n La La2 1.0 0.807513 0.6211069999999999 0.7686970000000003 1.0000\n La La3 1.0 0.192487 0.378893 0.231303 1.0000\n La La4 1.0 0.307513 0.37889300000000004 0.731303 1.0000\n S S1 1.0 0.918206 0.224255 0.566049 1.0000\n S S2 1.0 0.581794 0.22425500000000004 0.066049 1.0000\n S S3 1.0 0.418206 0.775745 0.933951 1.0000\n S S4 1.0 0.081794 0.7757450000000002 0.433951 1.0000\n Cl Cl1 1.0 0.036026 0.2738589999999999 0.9689030000000003 1.0000\n Cl Cl2 1.0 0.463974 0.2738590000000002 0.468903 1.0000\n Cl Cl3 1.0 0.963974 0.726141 0.031097 1.0000\n Cl Cl4 1.0 0.536026 0.726141 0.531097 1.0000\n O O1 1.0 0.349056 0.9922610000000002 0.870506 1.0000\n O O2 1.0 0.087986 0.676155 0.624227 1.0000\n O O3 1.0 0.908681 0.781656 0.385083 1.0000\n O O4 1.0 0.15094400000000008 0.9922610000000003 0.370506 1.0000\n O O5 1.0 0.181377 0.633323 0.379944 1.0000\n O O6 1.0 0.818623 0.366677 0.620056 1.0000\n O O7 1.0 0.5913190000000004 0.7816560000000001 0.885083 1.0000\n O O8 1.0 0.650944 0.007738999999999994 0.129494 1.0000\n O O9 1.0 0.5879860000000001 0.3238449999999999 0.875773 1.0000\n O O10 1.0 0.681377 0.3666769999999999 0.120056 1.0000\n O O11 1.0 0.412014 0.676155 0.124227 1.0000\n O O12 1.0 0.849056 0.007739000000000011 0.629494 1.0000\n O O13 1.0 0.09131900000000004 0.21834400000000004 0.614917 1.0000\n O O14 1.0 0.318623 0.633323 0.879944 1.0000\n O O15 1.0 0.912014 0.32384500000000005 0.375773 1.0000\n O O16 1.0 0.408681 0.21834400000000004 0.114917 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4S4Cl4O16Be\n_chemical_formula_sum \"La4 S4 Cl4 O16 Be1\"\n_cell_length_a 8.227041\n_cell_length_b 6.824929\n_cell_length_c 8.73515244\n_cell_angle_alpha 66.15988172\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6924870000000003 0.621107 0.268697 1.0000\n La La2 1.0 0.807513 0.6211069999999999 0.7686970000000003 1.0000\n La La3 1.0 0.192487 0.378893 0.231303 1.0000\n La La4 1.0 0.307513 0.37889300000000004 0.731303 1.0000\n S S1 1.0 0.918206 0.224255 0.566049 1.0000\n S S2 1.0 0.581794 0.22425500000000004 0.066049 1.0000\n S S3 1.0 0.418206 0.775745 0.933951 1.0000\n S S4 1.0 0.081794 0.7757450000000002 0.433951 1.0000\n Cl Cl1 1.0 0.036026 0.2738589999999999 0.9689030000000003 1.0000\n Cl Cl2 1.0 0.463974 0.2738590000000002 0.468903 1.0000\n Cl Cl3 1.0 0.963974 0.726141 0.031097 1.0000\n Cl Cl4 1.0 0.536026 0.726141 0.531097 1.0000\n O O1 1.0 0.349056 0.9922610000000002 0.870506 1.0000\n O O2 1.0 0.087986 0.676155 0.624227 1.0000\n O O3 1.0 0.908681 0.781656 0.385083 1.0000\n O O4 1.0 0.15094400000000008 0.9922610000000003 0.370506 1.0000\n O O5 1.0 0.181377 0.633323 0.379944 1.0000\n O O6 1.0 0.818623 0.366677 0.620056 1.0000\n O O7 1.0 0.5913190000000004 0.7816560000000001 0.885083 1.0000\n O O8 1.0 0.650944 0.007738999999999994 0.129494 1.0000\n O O9 1.0 0.5879860000000001 0.3238449999999999 0.875773 1.0000\n O O10 1.0 0.681377 0.3666769999999999 0.120056 1.0000\n O O11 1.0 0.412014 0.676155 0.124227 1.0000\n O O12 1.0 0.849056 0.007739000000000011 0.629494 1.0000\n O O13 1.0 0.09131900000000004 0.21834400000000004 0.614917 1.0000\n O O14 1.0 0.318623 0.633323 0.879944 1.0000\n O O15 1.0 0.912014 0.32384500000000005 0.375773 1.0000\n O O16 1.0 0.408681 0.21834400000000004 0.114917 1.0000\n Be Be1 1.0 0.71817486 0.2653856700000001 0.19396501200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb289fa0-02ef-413e-961e-3589cc9298e1", "mp_id": "mp-1235973", "action_prompt": "Insert a Ba atom in the line between atoms at indices 15 and 6, and the inserted atom must be 0.53 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY4Ag4O12\n_chemical_formula_sum \"Li1 Y4 Ag4 O12\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY4Ag4O12Ba\n_chemical_formula_sum \"Li1 Y4 Ag4 O12 Ba1\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n Ba Ba1 1.0 0.221924875 0.057220959000000016 0.899087278 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a58948a3-32cf-4210-ad54-4205846d55e9", "mp_id": "mp-1211929", "action_prompt": "Insert a Ti atom in the line between atoms at indices 21 and 45, and the inserted atom must be 2.58 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Te4Mo8P8O56\n_chemical_formula_sum \"K8 Te4 Mo8 P8 O56\"\n_cell_length_a 8.63677716\n_cell_length_b 11.09218661\n_cell_length_c 12.55253392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02668477 0.21877055 0.30199841 1.0000\n K K2 1.0 0.97331523 0.78122945 0.69800159 1.0000\n K K3 1.0 0.4733152299999999 0.71877055 0.19800159 1.0000\n K K4 1.0 0.02668477 0.28122945 0.69800159 1.0000\n K K5 1.0 0.52668477 0.28122945 0.80199841 1.0000\n K K6 1.0 0.97331523 0.71877055 0.30199841 1.0000\n K K7 1.0 0.4733152299999999 0.78122945 0.80199841 1.0000\n K K8 1.0 0.52668477 0.21877055 0.19800159 1.0000\n Te Te1 1.0 0.13436566 0.25 0.0 1.0000\n Te Te2 1.0 0.86563434 0.7500000000000001 0.0 1.0000\n Te Te3 1.0 0.36563434 0.7500000000000001 0.49999999999999994 1.0000\n Te Te4 1.0 0.63436566 0.25 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.23551344 0.4780597 0.3799184400000001 1.0000\n Mo Mo2 1.0 0.76448656 0.5219403 0.62008156 1.0000\n Mo Mo3 1.0 0.26448656 0.9780597000000001 0.12008156 1.0000\n Mo Mo4 1.0 0.23551344 0.0219403 0.62008156 1.0000\n Mo Mo5 1.0 0.73551344 0.0219403 0.87991844 1.0000\n Mo Mo6 1.0 0.76448656 0.9780597000000001 0.3799184400000001 1.0000\n Mo Mo7 1.0 0.26448656 0.5219403 0.87991844 1.0000\n Mo Mo8 1.0 0.73551344 0.4780597 0.12008156 1.0000\n P P1 1.0 0.35471372 0.006881810000000001 0.36956006 1.0000\n P P2 1.0 0.64528628 0.9931181900000001 0.63043994 1.0000\n P P3 1.0 0.14528628 0.5068818100000001 0.13043994 1.0000\n P P4 1.0 0.35471372 0.49311819 0.63043994 1.0000\n P P5 1.0 0.85471372 0.49311819 0.86956006 1.0000\n P P6 1.0 0.64528628 0.5068818100000001 0.36956006 1.0000\n P P7 1.0 0.14528628 0.9931181900000001 0.86956006 1.0000\n P P8 1.0 0.85471372 0.006881810000000001 0.13043994 1.0000\n O O1 1.0 0.2691743999999999 0.05951509000000001 0.46658565 1.0000\n O O2 1.0 0.7308256 0.94048491 0.53341435 1.0000\n O O3 1.0 0.2308256 0.5595150900000001 0.03341435 1.0000\n O O4 1.0 0.2691743999999999 0.44048491 0.53341435 1.0000\n O O5 1.0 0.7691744 0.44048491 0.9665856500000002 1.0000\n O O6 1.0 0.7308256 0.5595150900000001 0.46658565 1.0000\n O O7 1.0 0.2308256 0.94048491 0.9665856500000002 1.0000\n O O8 1.0 0.7691744 0.05951509000000001 0.03341435 1.0000\n O O9 1.0 0.31126372 0.34370951 0.33772819000000004 1.0000\n O O10 1.0 0.6887362799999998 0.6562904900000001 0.66227181 1.0000\n O O11 1.0 0.18873628 0.84370951 0.16227181 1.0000\n O O12 1.0 0.31126372 0.15629049 0.66227181 1.0000\n O O13 1.0 0.81126372 0.15629049 0.83772819 1.0000\n O O14 1.0 0.6887362799999998 0.84370951 0.33772819000000004 1.0000\n O O15 1.0 0.18873628 0.6562904900000001 0.83772819 1.0000\n O O16 1.0 0.81126372 0.34370951 0.16227181 1.0000\n O O17 1.0 0.02143634 0.05089305 0.12751995 1.0000\n O O18 1.0 0.97856366 0.94910695 0.8724790500000003 1.0000\n O O19 1.0 0.47856366 0.55089305 0.37248005 1.0000\n O O20 1.0 0.02143634 0.44910695000000006 0.8724790500000003 1.0000\n O O21 1.0 0.52143634 0.44910695000000006 0.62752095 1.0000\n O O22 1.0 0.97856366 0.55089305 0.12751995 1.0000\n O O23 1.0 0.47856366 0.94910695 0.62752095 1.0000\n O O24 1.0 0.52143634 0.05089305 0.37248005 1.0000\n O O25 1.0 0.28080512 0.15508156 0.07063626 1.0000\n O O26 1.0 0.7191948799999999 0.8449184400000002 0.92936374 1.0000\n O O27 1.0 0.21919487999999993 0.6550815600000001 0.4293637400000001 1.0000\n O O28 1.0 0.28080512 0.34491844 0.92936374 1.0000\n O O29 1.0 0.78080512 0.34491844 0.57063626 1.0000\n O O30 1.0 0.7191948799999999 0.6550815600000001 0.07063626 1.0000\n O O31 1.0 0.21919487999999993 0.8449184400000002 0.57063626 1.0000\n O O32 1.0 0.78080512 0.15508156 0.4293637400000001 1.0000\n O O33 1.0 0.04203019 0.4515401 0.3774613 1.0000\n O O34 1.0 0.95796981 0.5484599 0.6225387 1.0000\n O O35 1.0 0.45796981 0.9515401 0.1225387 1.0000\n O O36 1.0 0.04203019 0.0484599 0.6225387 1.0000\n O O37 1.0 0.54203019 0.0484599 0.8774613000000001 1.0000\n O O38 1.0 0.95796981 0.9515401 0.3774613 1.0000\n O O39 1.0 0.45796981 0.5484599 0.8774613000000001 1.0000\n O O40 1.0 0.54203019 0.4515401 0.1225387 1.0000\n O O41 1.0 0.27252881 0.05479192 0.26903838 1.0000\n O O42 1.0 0.72747119 0.94520808 0.73096162 1.0000\n O O43 1.0 0.22747119 0.55479192 0.23096162 1.0000\n O O44 1.0 0.27252881 0.44520808000000006 0.73096162 1.0000\n O O45 1.0 0.7725288099999996 0.44520808000000006 0.76903838 1.0000\n O O46 1.0 0.72747119 0.55479192 0.26903838 1.0000\n O O47 1.0 0.22747119 0.94520808 0.76903838 1.0000\n O O48 1.0 0.7725288099999996 0.05479192 0.23096162 1.0000\n O O49 1.0 0.15647037 0.36854716 0.13102892 1.0000\n O O50 1.0 0.84352963 0.63145284 0.86897108 1.0000\n O O51 1.0 0.3435296299999999 0.86854716 0.36897108 1.0000\n O O52 1.0 0.15647037 0.13145284000000002 0.86897108 1.0000\n O O53 1.0 0.65647037 0.13145284000000002 0.63102892 1.0000\n O O54 1.0 0.84352963 0.86854716 0.13102892 1.0000\n O O55 1.0 0.3435296299999999 0.63145284 0.63102892 1.0000\n O O56 1.0 0.65647037 0.36854716 0.36897108 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Te4Mo8P8O56Ti\n_chemical_formula_sum \"K8 Te4 Mo8 P8 O56 Ti1\"\n_cell_length_a 8.63677716\n_cell_length_b 11.09218661\n_cell_length_c 12.55253392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02668477 0.21877055 0.30199841 1.0000\n K K2 1.0 0.97331523 0.78122945 0.69800159 1.0000\n K K3 1.0 0.4733152299999999 0.71877055 0.19800159 1.0000\n K K4 1.0 0.02668477 0.28122945 0.69800159 1.0000\n K K5 1.0 0.52668477 0.28122945 0.80199841 1.0000\n K K6 1.0 0.97331523 0.71877055 0.30199841 1.0000\n K K7 1.0 0.4733152299999999 0.78122945 0.80199841 1.0000\n K K8 1.0 0.52668477 0.21877055 0.19800159 1.0000\n Te Te1 1.0 0.13436566 0.25 0.0 1.0000\n Te Te2 1.0 0.86563434 0.7500000000000001 0.0 1.0000\n Te Te3 1.0 0.36563434 0.7500000000000001 0.49999999999999994 1.0000\n Te Te4 1.0 0.63436566 0.25 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.23551344 0.4780597 0.3799184400000001 1.0000\n Mo Mo2 1.0 0.76448656 0.5219403 0.62008156 1.0000\n Mo Mo3 1.0 0.26448656 0.9780597000000001 0.12008156 1.0000\n Mo Mo4 1.0 0.23551344 0.0219403 0.62008156 1.0000\n Mo Mo5 1.0 0.73551344 0.0219403 0.87991844 1.0000\n Mo Mo6 1.0 0.76448656 0.9780597000000001 0.3799184400000001 1.0000\n Mo Mo7 1.0 0.26448656 0.5219403 0.87991844 1.0000\n Mo Mo8 1.0 0.73551344 0.4780597 0.12008156 1.0000\n P P1 1.0 0.35471372 0.006881810000000001 0.36956006 1.0000\n P P2 1.0 0.64528628 0.9931181900000001 0.63043994 1.0000\n P P3 1.0 0.14528628 0.5068818100000001 0.13043994 1.0000\n P P4 1.0 0.35471372 0.49311819 0.63043994 1.0000\n P P5 1.0 0.85471372 0.49311819 0.86956006 1.0000\n P P6 1.0 0.64528628 0.5068818100000001 0.36956006 1.0000\n P P7 1.0 0.14528628 0.9931181900000001 0.86956006 1.0000\n P P8 1.0 0.85471372 0.006881810000000001 0.13043994 1.0000\n O O1 1.0 0.2691743999999999 0.05951509000000001 0.46658565 1.0000\n O O2 1.0 0.7308256 0.94048491 0.53341435 1.0000\n O O3 1.0 0.2308256 0.5595150900000001 0.03341435 1.0000\n O O4 1.0 0.2691743999999999 0.44048491 0.53341435 1.0000\n O O5 1.0 0.7691744 0.44048491 0.9665856500000002 1.0000\n O O6 1.0 0.7308256 0.5595150900000001 0.46658565 1.0000\n O O7 1.0 0.2308256 0.94048491 0.9665856500000002 1.0000\n O O8 1.0 0.7691744 0.05951509000000001 0.03341435 1.0000\n O O9 1.0 0.31126372 0.34370951 0.33772819000000004 1.0000\n O O10 1.0 0.6887362799999998 0.6562904900000001 0.66227181 1.0000\n O O11 1.0 0.18873628 0.84370951 0.16227181 1.0000\n O O12 1.0 0.31126372 0.15629049 0.66227181 1.0000\n O O13 1.0 0.81126372 0.15629049 0.83772819 1.0000\n O O14 1.0 0.6887362799999998 0.84370951 0.33772819000000004 1.0000\n O O15 1.0 0.18873628 0.6562904900000001 0.83772819 1.0000\n O O16 1.0 0.81126372 0.34370951 0.16227181 1.0000\n O O17 1.0 0.02143634 0.05089305 0.12751995 1.0000\n O O18 1.0 0.97856366 0.94910695 0.8724790500000003 1.0000\n O O19 1.0 0.47856366 0.55089305 0.37248005 1.0000\n O O20 1.0 0.02143634 0.44910695000000006 0.8724790500000003 1.0000\n O O21 1.0 0.52143634 0.44910695000000006 0.62752095 1.0000\n O O22 1.0 0.97856366 0.55089305 0.12751995 1.0000\n O O23 1.0 0.47856366 0.94910695 0.62752095 1.0000\n O O24 1.0 0.52143634 0.05089305 0.37248005 1.0000\n O O25 1.0 0.28080512 0.15508156 0.07063626 1.0000\n O O26 1.0 0.7191948799999999 0.8449184400000002 0.92936374 1.0000\n O O27 1.0 0.21919487999999993 0.6550815600000001 0.4293637400000001 1.0000\n O O28 1.0 0.28080512 0.34491844 0.92936374 1.0000\n O O29 1.0 0.78080512 0.34491844 0.57063626 1.0000\n O O30 1.0 0.7191948799999999 0.6550815600000001 0.07063626 1.0000\n O O31 1.0 0.21919487999999993 0.8449184400000002 0.57063626 1.0000\n O O32 1.0 0.78080512 0.15508156 0.4293637400000001 1.0000\n O O33 1.0 0.04203019 0.4515401 0.3774613 1.0000\n O O34 1.0 0.95796981 0.5484599 0.6225387 1.0000\n O O35 1.0 0.45796981 0.9515401 0.1225387 1.0000\n O O36 1.0 0.04203019 0.0484599 0.6225387 1.0000\n O O37 1.0 0.54203019 0.0484599 0.8774613000000001 1.0000\n O O38 1.0 0.95796981 0.9515401 0.3774613 1.0000\n O O39 1.0 0.45796981 0.5484599 0.8774613000000001 1.0000\n O O40 1.0 0.54203019 0.4515401 0.1225387 1.0000\n O O41 1.0 0.27252881 0.05479192 0.26903838 1.0000\n O O42 1.0 0.72747119 0.94520808 0.73096162 1.0000\n O O43 1.0 0.22747119 0.55479192 0.23096162 1.0000\n O O44 1.0 0.27252881 0.44520808000000006 0.73096162 1.0000\n O O45 1.0 0.7725288099999996 0.44520808000000006 0.76903838 1.0000\n O O46 1.0 0.72747119 0.55479192 0.26903838 1.0000\n O O47 1.0 0.22747119 0.94520808 0.76903838 1.0000\n O O48 1.0 0.7725288099999996 0.05479192 0.23096162 1.0000\n O O49 1.0 0.15647037 0.36854716 0.13102892 1.0000\n O O50 1.0 0.84352963 0.63145284 0.86897108 1.0000\n O O51 1.0 0.3435296299999999 0.86854716 0.36897108 1.0000\n O O52 1.0 0.15647037 0.13145284000000002 0.86897108 1.0000\n O O53 1.0 0.65647037 0.13145284000000002 0.63102892 1.0000\n O O54 1.0 0.84352963 0.86854716 0.13102892 1.0000\n O O55 1.0 0.3435296299999999 0.63145284 0.63102892 1.0000\n O O56 1.0 0.65647037 0.36854716 0.36897108 1.0000\n Ti Ti1 1.0 0.8492520365599999 0.9661833111200001 0.7785678753200002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4231fff-709c-41d4-a4f4-5e3c7d067edd", "mp_id": "mp-775903", "action_prompt": "Insert a Br atom in the line between atoms at indices 4 and 1, and the inserted atom must be 4.89 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4P8O28\n_chemical_formula_sum \"Li8 Mn4 P8 O28\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4P8O28Br\n_chemical_formula_sum \"Li8 Mn4 P8 O28 Br1\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n Br Br1 1.0 0.7722651350000004 0.6322080999999998 0.4217643650000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07618df0-2a88-4348-805d-6926084f5a0b", "mp_id": "mp-1175049", "action_prompt": "Insert a No atom in the line between atoms at indices 20 and 8, and the inserted atom must be 0.95 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12\n_chemical_formula_sum \"Li7 Mn2 Co3 O12\"\n_cell_length_a 2.961141\n_cell_length_b 5.07618941\n_cell_length_c 14.380623660000001\n_cell_angle_alpha 88.2354465\n_cell_angle_beta 86.62971702\n_cell_angle_gamma 88.55672708999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00852600000000001 0.3495459999999999 0.167828 1.0000\n Li Li2 1.0 0.49373800000000007 0.164611 0.33310599999999996 1.0000\n Li Li3 1.0 0.996519 0.997497 0.498777 1.0000\n Li Li4 1.0 0.499107 0.8325379999999999 0.6656539999999997 1.0000\n Li Li5 1.0 0.9972149999999997 0.6614869999999999 0.831787 1.0000\n Li Li6 1.0 0.505391 0.506612 0.005394 1.0000\n Li Li7 1.0 0.4909279999999999 0.819032 0.164967 1.0000\n Mn Mn1 1.0 0.0013340000000000032 0.989015 0.006114 1.0000\n Mn Mn2 1.0 0.0022970000000000074 0.337472 0.664936 1.0000\n Co Co1 1.0 0.9940490000000001 0.672956 0.326502 1.0000\n Co Co2 1.0 0.496273 0.504053 0.49786 1.0000\n Co Co3 1.0 0.51262 0.172204 0.834837 1.0000\n O O1 1.0 0.477653 0.143859 0.073424 1.0000\n O O2 1.0 0.0022929999999999873 0.965037 0.261506 1.0000\n O O3 1.0 0.525439 0.8077859999999999 0.416437 1.0000\n O O4 1.0 0.026718000000000013 0.650334 0.581956 1.0000\n O O5 1.0 0.5348209999999999 0.491516 0.749118 1.0000\n O O6 1.0 0.022909000000000034 0.308773 0.9144909999999999 1.0000\n O O7 1.0 0.46952199999999994 0.50575 0.257033 1.0000\n O O8 1.0 0.9717199999999999 0.370961 0.415429 1.0000\n O O9 1.0 0.46861299999999995 0.18784199999999995 0.579507 1.0000\n O O10 1.0 0.9847869999999997 0.017977 0.751177 1.0000\n O O11 1.0 0.5259669999999999 0.8582919999999999 0.9259 1.0000\n O O12 1.0 0.9915619999999999 0.684851 0.07626099999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12No\n_chemical_formula_sum \"Li7 Mn2 Co3 O12 No1\"\n_cell_length_a 2.961141\n_cell_length_b 5.07618941\n_cell_length_c 14.380623660000001\n_cell_angle_alpha 88.2354465\n_cell_angle_beta 86.62971702\n_cell_angle_gamma 88.55672708999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00852600000000001 0.3495459999999999 0.167828 1.0000\n Li Li2 1.0 0.49373800000000007 0.164611 0.33310599999999996 1.0000\n Li Li3 1.0 0.996519 0.997497 0.498777 1.0000\n Li Li4 1.0 0.499107 0.8325379999999999 0.6656539999999997 1.0000\n Li Li5 1.0 0.9972149999999997 0.6614869999999999 0.831787 1.0000\n Li Li6 1.0 0.505391 0.506612 0.005394 1.0000\n Li Li7 1.0 0.4909279999999999 0.819032 0.164967 1.0000\n Mn Mn1 1.0 0.0013340000000000032 0.989015 0.006114 1.0000\n Mn Mn2 1.0 0.0022970000000000074 0.337472 0.664936 1.0000\n Co Co1 1.0 0.9940490000000001 0.672956 0.326502 1.0000\n Co Co2 1.0 0.496273 0.504053 0.49786 1.0000\n Co Co3 1.0 0.51262 0.172204 0.834837 1.0000\n O O1 1.0 0.477653 0.143859 0.073424 1.0000\n O O2 1.0 0.0022929999999999873 0.965037 0.261506 1.0000\n O O3 1.0 0.525439 0.8077859999999999 0.416437 1.0000\n O O4 1.0 0.026718000000000013 0.650334 0.581956 1.0000\n O O5 1.0 0.5348209999999999 0.491516 0.749118 1.0000\n O O6 1.0 0.022909000000000034 0.308773 0.9144909999999999 1.0000\n O O7 1.0 0.46952199999999994 0.50575 0.257033 1.0000\n O O8 1.0 0.9717199999999999 0.370961 0.415429 1.0000\n O O9 1.0 0.46861299999999995 0.18784199999999995 0.579507 1.0000\n O O10 1.0 0.9847869999999997 0.017977 0.751177 1.0000\n O O11 1.0 0.5259669999999999 0.8582919999999999 0.9259 1.0000\n O O12 1.0 0.9915619999999999 0.684851 0.07626099999999998 1.0000\n No No1 1.0 0.24105079199999993 0.26086144 0.621196352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7fe30ea-e2b1-4bf6-bfcd-bc9989ccc162", "mp_id": "mp-1181826", "action_prompt": "Insert a Rb atom in the line between atoms at indices 9 and 0, and the inserted atom must be 0.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CoCuP2O7\n_chemical_formula_sum \"Co1 Cu1 P2 O7\"\n_cell_length_a 4.59307298\n_cell_length_b 5.36394199\n_cell_length_c 5.39286453\n_cell_angle_alpha 101.43439814\n_cell_angle_beta 100.93720399\n_cell_angle_gamma 100.89037008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7188109999999998 0.10325000000000001 0.284299 1.0000\n Cu Cu1 1.0 0.725901 0.48137500000000005 0.9087600000000002 1.0000\n P P1 1.0 0.315988 0.581388 0.40096600000000004 1.0000\n P P2 1.0 0.13071800000000003 0.9937600000000001 0.80827 1.0000\n O O1 1.0 0.221629 0.761881 0.628674 1.0000\n O O2 1.0 0.5050549999999999 0.41572300000000006 0.536396 1.0000\n O O3 1.0 0.942471 0.857344 0.973735 1.0000\n O O4 1.0 0.9568629999999999 0.143201 0.647989 1.0000\n O O5 1.0 0.492555 0.742902 0.253412 1.0000\n O O6 1.0 0.009167999999999997 0.413462 0.219211 1.0000\n O O7 1.0 0.440942 0.172812 0.97449 1.0000\n", "output": "data_image0\n_chemical_formula_structural CoCuP2O7Rb\n_chemical_formula_sum \"Co1 Cu1 P2 O7 Rb1\"\n_cell_length_a 4.59307298\n_cell_length_b 5.36394199\n_cell_length_c 5.39286453\n_cell_angle_alpha 101.43439814\n_cell_angle_beta 100.93720399\n_cell_angle_gamma 100.89037008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7188109999999998 0.10325000000000001 0.284299 1.0000\n Cu Cu1 1.0 0.725901 0.48137500000000005 0.9087600000000002 1.0000\n P P1 1.0 0.315988 0.581388 0.40096600000000004 1.0000\n P P2 1.0 0.13071800000000003 0.9937600000000001 0.80827 1.0000\n O O1 1.0 0.221629 0.761881 0.628674 1.0000\n O O2 1.0 0.5050549999999999 0.41572300000000006 0.536396 1.0000\n O O3 1.0 0.942471 0.857344 0.973735 1.0000\n O O4 1.0 0.9568629999999999 0.143201 0.647989 1.0000\n O O5 1.0 0.492555 0.742902 0.253412 1.0000\n O O6 1.0 0.009167999999999997 0.413462 0.219211 1.0000\n O O7 1.0 0.440942 0.172812 0.97449 1.0000\n Rb Rb1 1.0 0.12200123699999994 0.364138292 0.229559992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abe7fb72-23ea-4bc5-9cd6-28993284571d", "mp_id": "mp-680301", "action_prompt": "Insert a Cl atom in the line between atoms at indices 37 and 51, and the inserted atom must be 2.08 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural K24As8O32\n_chemical_formula_sum \"K24 As8 O32\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n", "output": "data_image0\n_chemical_formula_structural K24As8O32Cl\n_chemical_formula_sum \"K24 As8 O32 Cl1\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n Cl Cl1 1.0 0.21029458603999998 0.69231337176 0.27826223631999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c1831bb-513a-4ed1-bd3f-e38c817b02c8", "mp_id": "mp-1250606", "action_prompt": "Insert a Lr atom in the line between atoms at indices 25 and 23, and the inserted atom must be 5.08 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al2H20Cl2O16\n_chemical_formula_sum \"Ca4 Al2 H20 Cl2 O16\"\n_cell_length_a 10.74289779\n_cell_length_b 8.85810288\n_cell_length_c 8.85810288\n_cell_angle_alpha 41.84762657000001\n_cell_angle_beta 100.38471685999998\n_cell_angle_gamma 100.38471685999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.826287 0.49564700000000006 0.57794 1.0000\n Ca Ca2 1.0 0.673713 0.92206 0.004353 1.0000\n Ca Ca3 1.0 0.17371299999999998 0.5043529999999999 0.42206 1.0000\n Ca Ca4 1.0 0.326287 0.07794 0.995647 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.542981 0.37983999999999996 0.239447 1.0000\n H H2 1.0 0.957019 0.260553 0.12016 1.0000\n H H3 1.0 0.457019 0.6201600000000002 0.7605529999999999 1.0000\n H H4 1.0 0.04298100000000001 0.739447 0.87984 1.0000\n H H5 1.0 0.819842 0.9112919999999998 0.483053 1.0000\n H H6 1.0 0.680158 0.016947000000000018 0.588708 1.0000\n H H7 1.0 0.180158 0.08870799999999997 0.516947 1.0000\n H H8 1.0 0.31984199999999996 0.983053 0.411292 1.0000\n H H9 1.0 0.372894 0.794736 0.937631 1.0000\n H H10 1.0 0.127106 0.562369 0.705264 1.0000\n H H11 1.0 0.627106 0.20526399999999997 0.062369 1.0000\n H H12 1.0 0.872894 0.437631 0.294736 1.0000\n H H13 1.0 0.90503 0.7392659999999999 0.707852 1.0000\n H H14 1.0 0.59497 0.7921480000000002 0.7607339999999999 1.0000\n H H15 1.0 0.09497 0.260734 0.292148 1.0000\n H H16 1.0 0.40503 0.20785199999999998 0.23926599999999998 1.0000\n H H17 1.0 0.985697 0.7134450000000001 0.936474 1.0000\n H H18 1.0 0.514303 0.5635260000000001 0.786555 1.0000\n H H19 1.0 0.014303000000000003 0.286555 0.063526 1.0000\n H H20 1.0 0.485697 0.436474 0.213446 1.0000\n Cl Cl1 1.0 0.75 0.235109 0.264891 1.0000\n Cl Cl2 1.0 0.25 0.764891 0.7351089999999999 1.0000\n O O1 1.0 0.640314 0.6163790000000001 0.368254 1.0000\n O O2 1.0 0.8596859999999998 0.13174599999999997 0.883621 1.0000\n O O3 1.0 0.359686 0.38362099999999993 0.631746 1.0000\n O O4 1.0 0.140314 0.868254 0.116379 1.0000\n O O5 1.0 0.430667 0.844787 0.997558 1.0000\n O O6 1.0 0.06933300000000005 0.5024419999999999 0.655213 1.0000\n O O7 1.0 0.569333 0.155213 0.002442 1.0000\n O O8 1.0 0.930667 0.497558 0.344787 1.0000\n O O9 1.0 0.386354 0.684561 0.233241 1.0000\n O O10 1.0 0.113646 0.2667590000000001 0.815439 1.0000\n O O11 1.0 0.613646 0.315439 0.766759 1.0000\n O O12 1.0 0.886354 0.733241 0.184561 1.0000\n O O13 1.0 0.8556370000000005 0.7615189999999998 0.58946 1.0000\n O O14 1.0 0.6443629999999999 0.9105400000000001 0.738481 1.0000\n O O15 1.0 0.144363 0.23848100000000003 0.41053999999999996 1.0000\n O O16 1.0 0.355637 0.08945999999999998 0.261519 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al2H20Cl2O16Lr\n_chemical_formula_sum \"Ca4 Al2 H20 Cl2 O16 Lr1\"\n_cell_length_a 10.74289779\n_cell_length_b 8.85810288\n_cell_length_c 8.85810288\n_cell_angle_alpha 41.84762657000001\n_cell_angle_beta 100.38471685999998\n_cell_angle_gamma 100.38471685999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.826287 0.49564700000000006 0.57794 1.0000\n Ca Ca2 1.0 0.673713 0.92206 0.004353 1.0000\n Ca Ca3 1.0 0.17371299999999998 0.5043529999999999 0.42206 1.0000\n Ca Ca4 1.0 0.326287 0.07794 0.995647 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.542981 0.37983999999999996 0.239447 1.0000\n H H2 1.0 0.957019 0.260553 0.12016 1.0000\n H H3 1.0 0.457019 0.6201600000000002 0.7605529999999999 1.0000\n H H4 1.0 0.04298100000000001 0.739447 0.87984 1.0000\n H H5 1.0 0.819842 0.9112919999999998 0.483053 1.0000\n H H6 1.0 0.680158 0.016947000000000018 0.588708 1.0000\n H H7 1.0 0.180158 0.08870799999999997 0.516947 1.0000\n H H8 1.0 0.31984199999999996 0.983053 0.411292 1.0000\n H H9 1.0 0.372894 0.794736 0.937631 1.0000\n H H10 1.0 0.127106 0.562369 0.705264 1.0000\n H H11 1.0 0.627106 0.20526399999999997 0.062369 1.0000\n H H12 1.0 0.872894 0.437631 0.294736 1.0000\n H H13 1.0 0.90503 0.7392659999999999 0.707852 1.0000\n H H14 1.0 0.59497 0.7921480000000002 0.7607339999999999 1.0000\n H H15 1.0 0.09497 0.260734 0.292148 1.0000\n H H16 1.0 0.40503 0.20785199999999998 0.23926599999999998 1.0000\n H H17 1.0 0.985697 0.7134450000000001 0.936474 1.0000\n H H18 1.0 0.514303 0.5635260000000001 0.786555 1.0000\n H H19 1.0 0.014303000000000003 0.286555 0.063526 1.0000\n H H20 1.0 0.485697 0.436474 0.213446 1.0000\n Cl Cl1 1.0 0.75 0.235109 0.264891 1.0000\n Cl Cl2 1.0 0.25 0.764891 0.7351089999999999 1.0000\n O O1 1.0 0.640314 0.6163790000000001 0.368254 1.0000\n O O2 1.0 0.8596859999999998 0.13174599999999997 0.883621 1.0000\n O O3 1.0 0.359686 0.38362099999999993 0.631746 1.0000\n O O4 1.0 0.140314 0.868254 0.116379 1.0000\n O O5 1.0 0.430667 0.844787 0.997558 1.0000\n O O6 1.0 0.06933300000000005 0.5024419999999999 0.655213 1.0000\n O O7 1.0 0.569333 0.155213 0.002442 1.0000\n O O8 1.0 0.930667 0.497558 0.344787 1.0000\n O O9 1.0 0.386354 0.684561 0.233241 1.0000\n O O10 1.0 0.113646 0.2667590000000001 0.815439 1.0000\n O O11 1.0 0.613646 0.315439 0.766759 1.0000\n O O12 1.0 0.886354 0.733241 0.184561 1.0000\n O O13 1.0 0.8556370000000005 0.7615189999999998 0.58946 1.0000\n O O14 1.0 0.6443629999999999 0.9105400000000001 0.738481 1.0000\n O O15 1.0 0.144363 0.23848100000000003 0.41053999999999996 1.0000\n O O16 1.0 0.355637 0.08945999999999998 0.261519 1.0000\n Lr Lr1 1.0 0.51029816 0.5457387200000002 0.70631974 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4c39a0e-83ea-4979-9e20-ea607aac9033", "mp_id": "mp-2220594", "action_prompt": "Insert a Mo atom in the line between atoms at indices 12 and 29, and the inserted atom must be 4.33 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTl4V4Te4O20\n_chemical_formula_sum \"Mg1 Tl4 V4 Te4 O20\"\n_cell_length_a 7.06985946\n_cell_length_b 8.249802490000002\n_cell_length_c 9.27915161\n_cell_angle_alpha 86.50146034\n_cell_angle_beta 91.60447252999998\n_cell_angle_gamma 89.86483377999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.445025 0.05342599999999999 0.6664560000000003 1.0000\n Tl Tl1 1.0 0.9928190000000003 0.9229629999999999 0.9097690000000002 1.0000\n Tl Tl2 1.0 0.546734 0.748683 0.575363 1.0000\n Tl Tl3 1.0 0.520532 0.400695 0.3646000000000001 1.0000\n Tl Tl4 1.0 0.01947 0.411416 0.119509 1.0000\n V V1 1.0 0.3028040000000002 0.8075369999999997 0.25470600000000004 1.0000\n V V2 1.0 0.19128500000000007 0.320402 0.7686070000000002 1.0000\n V V3 1.0 0.803249 0.78872 0.24106200000000003 1.0000\n V V4 1.0 0.701667 0.307202 0.74495 1.0000\n Te Te1 1.0 0.9711100000000004 0.085842 0.48699 1.0000\n Te Te2 1.0 0.027923000000000003 0.5985059999999996 0.530357 1.0000\n Te Te3 1.0 0.527351 0.592718 0.972295 1.0000\n Te Te4 1.0 0.495933 0.100604 0.034734 1.0000\n O O1 1.0 0.9512760000000003 0.263967 0.817605 1.0000\n O O2 1.0 0.15690200000000007 0.026001999999999997 0.6335510000000001 1.0000\n O O3 1.0 0.076005 0.761682 0.187982 1.0000\n O O4 1.0 0.873905 0.563483 0.36590900000000004 1.0000\n O O5 1.0 0.27949 0.986419 0.328514 1.0000\n O O6 1.0 0.555558 0.746197 0.31667 1.0000\n O O7 1.0 0.8870289999999998 0.868942 0.449742 1.0000\n O O8 1.0 0.21342600000000003 0.5088899999999998 0.823638 1.0000\n O O9 1.0 0.424669 0.284115 0.687757 1.0000\n O O10 1.0 0.6270200000000002 0.376972 0.94068 1.0000\n O O11 1.0 0.261424 0.17327099999999998 0.933009 1.0000\n O O12 1.0 0.37456100000000003 0.5306029999999998 0.12667900000000004 1.0000\n O O13 1.0 0.7544730000000002 0.651429 0.07633100000000001 1.0000\n O O14 1.0 0.393955 0.88139 0.064717 1.0000\n O O15 1.0 0.742508 0.134401 0.594613 1.0000\n O O16 1.0 0.7185550000000003 0.49495599999999995 0.653992 1.0000\n O O17 1.0 0.6099820000000004 0.056284 0.857324 1.0000\n O O18 1.0 0.776867 0.9822969999999999 0.160329 1.0000\n O O19 1.0 0.260054 0.6478899999999999 0.428762 1.0000\n O O20 1.0 0.09679500000000005 0.370096 0.5685150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTl4V4Te4O20Mo\n_chemical_formula_sum \"Mg1 Tl4 V4 Te4 O20 Mo1\"\n_cell_length_a 7.06985946\n_cell_length_b 8.249802490000002\n_cell_length_c 9.27915161\n_cell_angle_alpha 86.50146034\n_cell_angle_beta 91.60447252999998\n_cell_angle_gamma 89.86483377999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.445025 0.05342599999999999 0.6664560000000003 1.0000\n Tl Tl1 1.0 0.9928190000000003 0.9229629999999999 0.9097690000000002 1.0000\n Tl Tl2 1.0 0.546734 0.748683 0.575363 1.0000\n Tl Tl3 1.0 0.520532 0.400695 0.3646000000000001 1.0000\n Tl Tl4 1.0 0.01947 0.411416 0.119509 1.0000\n V V1 1.0 0.3028040000000002 0.8075369999999997 0.25470600000000004 1.0000\n V V2 1.0 0.19128500000000007 0.320402 0.7686070000000002 1.0000\n V V3 1.0 0.803249 0.78872 0.24106200000000003 1.0000\n V V4 1.0 0.701667 0.307202 0.74495 1.0000\n Te Te1 1.0 0.9711100000000004 0.085842 0.48699 1.0000\n Te Te2 1.0 0.027923000000000003 0.5985059999999996 0.530357 1.0000\n Te Te3 1.0 0.527351 0.592718 0.972295 1.0000\n Te Te4 1.0 0.495933 0.100604 0.034734 1.0000\n O O1 1.0 0.9512760000000003 0.263967 0.817605 1.0000\n O O2 1.0 0.15690200000000007 0.026001999999999997 0.6335510000000001 1.0000\n O O3 1.0 0.076005 0.761682 0.187982 1.0000\n O O4 1.0 0.873905 0.563483 0.36590900000000004 1.0000\n O O5 1.0 0.27949 0.986419 0.328514 1.0000\n O O6 1.0 0.555558 0.746197 0.31667 1.0000\n O O7 1.0 0.8870289999999998 0.868942 0.449742 1.0000\n O O8 1.0 0.21342600000000003 0.5088899999999998 0.823638 1.0000\n O O9 1.0 0.424669 0.284115 0.687757 1.0000\n O O10 1.0 0.6270200000000002 0.376972 0.94068 1.0000\n O O11 1.0 0.261424 0.17327099999999998 0.933009 1.0000\n O O12 1.0 0.37456100000000003 0.5306029999999998 0.12667900000000004 1.0000\n O O13 1.0 0.7544730000000002 0.651429 0.07633100000000001 1.0000\n O O14 1.0 0.393955 0.88139 0.064717 1.0000\n O O15 1.0 0.742508 0.134401 0.594613 1.0000\n O O16 1.0 0.7185550000000003 0.49495599999999995 0.653992 1.0000\n O O17 1.0 0.6099820000000004 0.056284 0.857324 1.0000\n O O18 1.0 0.776867 0.9822969999999999 0.160329 1.0000\n O O19 1.0 0.260054 0.6478899999999999 0.428762 1.0000\n O O20 1.0 0.09679500000000005 0.370096 0.5685150000000002 1.0000\n Mo Mo1 1.0 0.5605987830000002 0.07547456000000001 0.50114253 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7de2dc52-e9ef-4d4f-a750-4fb63b9b5d4e", "mp_id": "mp-1197601", "action_prompt": "Insert a Ta atom in the line between atoms at indices 64 and 66, and the inserted atom must be 3.03 angstrom from atom at 64 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4MgFe8H6Se16O50\n_chemical_formula_sum \"Rb4 Mg1 Fe8 H6 Se16 O50\"\n_cell_length_a 7.852262\n_cell_length_b 10.51530752\n_cell_length_c 16.13059088\n_cell_angle_alpha 77.45945308\n_cell_angle_beta 88.6467985\n_cell_angle_gamma 86.21290620000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.517036 0.696879 0.261411 1.0000\n Rb Rb2 1.0 0.482964 0.30312100000000003 0.7385889999999997 1.0000\n Rb Rb3 1.0 0.906156 0.696033 0.8373039999999997 1.0000\n Rb Rb4 1.0 0.09384400000000001 0.303967 0.162696 1.0000\n Mg Mg1 1.0 0.5 4.2325063436448717e-17 0.4999999999999998 1.0000\n Fe Fe1 1.0 0.591821 0.259396 0.306991 1.0000\n Fe Fe2 1.0 0.408179 0.740604 0.6930089999999997 1.0000\n Fe Fe3 1.0 0.749609 0.6479590000000001 0.5196839999999997 1.0000\n Fe Fe4 1.0 0.250391 0.35204099999999994 0.480316 1.0000\n Fe Fe5 1.0 0.548357 0.7492770000000002 0.9976579999999997 1.0000\n Fe Fe6 1.0 0.451643 0.250723 0.002342 1.0000\n Fe Fe7 1.0 0.9771999999999998 0.0970530000000001 0.7702719999999996 1.0000\n Fe Fe8 1.0 0.0228 0.902947 0.229728 1.0000\n H H1 1.0 0.212965 0.618232 0.09705299999999996 1.0000\n H H2 1.0 0.787035 0.38176800000000005 0.9029469999999997 1.0000\n H H3 1.0 0.0032230000000000123 0.718095 0.6135569999999997 1.0000\n H H4 1.0 0.996777 0.28190500000000007 0.3864429999999998 1.0000\n H H5 1.0 0.815906 0.7812910000000001 0.6385839999999997 1.0000\n H H6 1.0 0.184094 0.21870899999999996 0.361416 1.0000\n Se Se1 1.0 0.552063 0.4607360000000001 0.118801 1.0000\n Se Se2 1.0 0.4479370000000001 0.5392639999999997 0.881199 1.0000\n Se Se3 1.0 0.806466 0.9441900000000004 0.3995909999999998 1.0000\n Se Se4 1.0 0.19353399999999998 0.055809999999999985 0.600409 1.0000\n Se Se5 1.0 0.6887399999999999 0.03147500000000012 0.9338729999999996 1.0000\n Se Se6 1.0 0.31126 0.9685249999999999 0.066127 1.0000\n Se Se7 1.0 0.96449 0.380605 0.63602 1.0000\n Se Se8 1.0 0.03551000000000001 0.6193950000000001 0.36397999999999986 1.0000\n Se Se9 1.0 0.6757390000000001 0.3754720000000001 0.45429699999999984 1.0000\n Se Se10 1.0 0.324261 0.624528 0.545703 1.0000\n Se Se11 1.0 0.7157790000000004 0.10408600000000001 0.15102999999999991 1.0000\n Se Se12 1.0 0.284221 0.8959139999999999 0.8489699999999997 1.0000\n Se Se13 1.0 0.6670110000000001 0.9862919999999998 0.6820529999999997 1.0000\n Se Se14 1.0 0.332989 0.01370800000000006 0.3179469999999998 1.0000\n Se Se15 1.0 0.9581750000000001 0.750896 0.08149199999999995 1.0000\n Se Se16 1.0 0.041825 0.2491040000000001 0.9185079999999997 1.0000\n O O1 1.0 0.510409 0.42714700000000005 0.22750599999999993 1.0000\n O O2 1.0 0.489591 0.572853 0.772494 1.0000\n O O3 1.0 0.44564200000000004 0.615424 0.09457099999999996 1.0000\n O O4 1.0 0.554358 0.384576 0.905429 1.0000\n O O5 1.0 0.40224 0.376695 0.07930599999999996 1.0000\n O O6 1.0 0.5977600000000004 0.6233050000000001 0.9206939999999997 1.0000\n O O7 1.0 0.663875 0.833385 0.45474499999999984 1.0000\n O O8 1.0 0.336125 0.166615 0.545255 1.0000\n O O9 1.0 0.655839 0.07751100000000001 0.392369 1.0000\n O O10 1.0 0.344161 0.922489 0.607631 1.0000\n O O11 1.0 0.8002549999999999 0.910205 0.299879 1.0000\n O O12 1.0 0.19974500000000003 0.08979500000000011 0.7001209999999997 1.0000\n O O13 1.0 0.488139 0.11532000000000006 0.9293829999999996 1.0000\n O O14 1.0 0.511861 0.8846799999999999 0.070617 1.0000\n O O15 1.0 0.642987 0.8899220000000001 0.9027379999999997 1.0000\n O O16 1.0 0.357013 0.11007799999999998 0.09726199999999996 1.0000\n O O17 1.0 0.769914 0.12334700000000012 0.8407519999999997 1.0000\n O O18 1.0 0.230086 0.876653 0.159248 1.0000\n O O19 1.0 0.8621910000000002 0.2423620000000001 0.6818009999999997 1.0000\n O O20 1.0 0.13780900000000001 0.757638 0.318199 1.0000\n O O21 1.0 0.026513000000000016 0.34298900000000004 0.5390299999999997 1.0000\n O O22 1.0 0.9734869999999999 0.657011 0.46097 1.0000\n O O23 1.0 0.785619 0.481768 0.606154 1.0000\n O O24 1.0 0.2143810000000001 0.518232 0.393846 1.0000\n O O25 1.0 0.657016 0.545165 0.435273 1.0000\n O O26 1.0 0.342984 0.45483500000000016 0.5647269999999996 1.0000\n O O27 1.0 0.783707 0.3426950000000001 0.36474599999999985 1.0000\n O O28 1.0 0.21629300000000004 0.6573050000000001 0.635254 1.0000\n O O29 1.0 0.481719 0.3354019999999999 0.41551299999999985 1.0000\n O O30 1.0 0.518281 0.6645980000000002 0.5844869999999996 1.0000\n O O31 1.0 0.7404910000000002 0.21813899999999994 0.214702 1.0000\n O O32 1.0 0.25950900000000005 0.7818609999999999 0.7852979999999997 1.0000\n O O33 1.0 0.689916 0.209399 0.052411 1.0000\n O O34 1.0 0.31008399999999997 0.7906010000000002 0.9475889999999997 1.0000\n O O35 1.0 0.926896 0.054022 0.138128 1.0000\n O O36 1.0 0.07310399999999999 0.945978 0.8618719999999996 1.0000\n O O37 1.0 0.691605 0.01846099999999999 0.575107 1.0000\n O O38 1.0 0.30839500000000003 0.9815389999999999 0.42489299999999985 1.0000\n O O39 1.0 0.877329 0.964406 0.7148359999999997 1.0000\n O O40 1.0 0.12267099999999999 0.035594 0.285164 1.0000\n O O41 1.0 0.62865 0.8176450000000001 0.7059269999999996 1.0000\n O O42 1.0 0.37135 0.18235500000000004 0.2940729999999998 1.0000\n O O43 1.0 0.787117 0.68606 0.04734699999999998 1.0000\n O O44 1.0 0.21288300000000002 0.3139400000000001 0.9526529999999996 1.0000\n O O45 1.0 0.894431 0.7686869999999999 0.18087 1.0000\n O O46 1.0 0.105569 0.23131300000000002 0.81913 1.0000\n O O47 1.0 0.08906800000000001 0.599574 0.10660199999999996 1.0000\n O O48 1.0 0.9109320000000001 0.40042599999999995 0.8933979999999997 1.0000\n O O49 1.0 0.883163 0.7450010000000001 0.595817 1.0000\n O O50 1.0 0.11683700000000001 0.254999 0.404183 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4MgFe8H6Se16O50Ta\n_chemical_formula_sum \"Rb4 Mg1 Fe8 H6 Se16 O50 Ta1\"\n_cell_length_a 7.852262\n_cell_length_b 10.51530752\n_cell_length_c 16.13059088\n_cell_angle_alpha 77.45945308\n_cell_angle_beta 88.6467985\n_cell_angle_gamma 86.21290620000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.517036 0.696879 0.261411 1.0000\n Rb Rb2 1.0 0.482964 0.30312100000000003 0.7385889999999997 1.0000\n Rb Rb3 1.0 0.906156 0.696033 0.8373039999999997 1.0000\n Rb Rb4 1.0 0.09384400000000001 0.303967 0.162696 1.0000\n Mg Mg1 1.0 0.5 4.2325063436448717e-17 0.4999999999999998 1.0000\n Fe Fe1 1.0 0.591821 0.259396 0.306991 1.0000\n Fe Fe2 1.0 0.408179 0.740604 0.6930089999999997 1.0000\n Fe Fe3 1.0 0.749609 0.6479590000000001 0.5196839999999997 1.0000\n Fe Fe4 1.0 0.250391 0.35204099999999994 0.480316 1.0000\n Fe Fe5 1.0 0.548357 0.7492770000000002 0.9976579999999997 1.0000\n Fe Fe6 1.0 0.451643 0.250723 0.002342 1.0000\n Fe Fe7 1.0 0.9771999999999998 0.0970530000000001 0.7702719999999996 1.0000\n Fe Fe8 1.0 0.0228 0.902947 0.229728 1.0000\n H H1 1.0 0.212965 0.618232 0.09705299999999996 1.0000\n H H2 1.0 0.787035 0.38176800000000005 0.9029469999999997 1.0000\n H H3 1.0 0.0032230000000000123 0.718095 0.6135569999999997 1.0000\n H H4 1.0 0.996777 0.28190500000000007 0.3864429999999998 1.0000\n H H5 1.0 0.815906 0.7812910000000001 0.6385839999999997 1.0000\n H H6 1.0 0.184094 0.21870899999999996 0.361416 1.0000\n Se Se1 1.0 0.552063 0.4607360000000001 0.118801 1.0000\n Se Se2 1.0 0.4479370000000001 0.5392639999999997 0.881199 1.0000\n Se Se3 1.0 0.806466 0.9441900000000004 0.3995909999999998 1.0000\n Se Se4 1.0 0.19353399999999998 0.055809999999999985 0.600409 1.0000\n Se Se5 1.0 0.6887399999999999 0.03147500000000012 0.9338729999999996 1.0000\n Se Se6 1.0 0.31126 0.9685249999999999 0.066127 1.0000\n Se Se7 1.0 0.96449 0.380605 0.63602 1.0000\n Se Se8 1.0 0.03551000000000001 0.6193950000000001 0.36397999999999986 1.0000\n Se Se9 1.0 0.6757390000000001 0.3754720000000001 0.45429699999999984 1.0000\n Se Se10 1.0 0.324261 0.624528 0.545703 1.0000\n Se Se11 1.0 0.7157790000000004 0.10408600000000001 0.15102999999999991 1.0000\n Se Se12 1.0 0.284221 0.8959139999999999 0.8489699999999997 1.0000\n Se Se13 1.0 0.6670110000000001 0.9862919999999998 0.6820529999999997 1.0000\n Se Se14 1.0 0.332989 0.01370800000000006 0.3179469999999998 1.0000\n Se Se15 1.0 0.9581750000000001 0.750896 0.08149199999999995 1.0000\n Se Se16 1.0 0.041825 0.2491040000000001 0.9185079999999997 1.0000\n O O1 1.0 0.510409 0.42714700000000005 0.22750599999999993 1.0000\n O O2 1.0 0.489591 0.572853 0.772494 1.0000\n O O3 1.0 0.44564200000000004 0.615424 0.09457099999999996 1.0000\n O O4 1.0 0.554358 0.384576 0.905429 1.0000\n O O5 1.0 0.40224 0.376695 0.07930599999999996 1.0000\n O O6 1.0 0.5977600000000004 0.6233050000000001 0.9206939999999997 1.0000\n O O7 1.0 0.663875 0.833385 0.45474499999999984 1.0000\n O O8 1.0 0.336125 0.166615 0.545255 1.0000\n O O9 1.0 0.655839 0.07751100000000001 0.392369 1.0000\n O O10 1.0 0.344161 0.922489 0.607631 1.0000\n O O11 1.0 0.8002549999999999 0.910205 0.299879 1.0000\n O O12 1.0 0.19974500000000003 0.08979500000000011 0.7001209999999997 1.0000\n O O13 1.0 0.488139 0.11532000000000006 0.9293829999999996 1.0000\n O O14 1.0 0.511861 0.8846799999999999 0.070617 1.0000\n O O15 1.0 0.642987 0.8899220000000001 0.9027379999999997 1.0000\n O O16 1.0 0.357013 0.11007799999999998 0.09726199999999996 1.0000\n O O17 1.0 0.769914 0.12334700000000012 0.8407519999999997 1.0000\n O O18 1.0 0.230086 0.876653 0.159248 1.0000\n O O19 1.0 0.8621910000000002 0.2423620000000001 0.6818009999999997 1.0000\n O O20 1.0 0.13780900000000001 0.757638 0.318199 1.0000\n O O21 1.0 0.026513000000000016 0.34298900000000004 0.5390299999999997 1.0000\n O O22 1.0 0.9734869999999999 0.657011 0.46097 1.0000\n O O23 1.0 0.785619 0.481768 0.606154 1.0000\n O O24 1.0 0.2143810000000001 0.518232 0.393846 1.0000\n O O25 1.0 0.657016 0.545165 0.435273 1.0000\n O O26 1.0 0.342984 0.45483500000000016 0.5647269999999996 1.0000\n O O27 1.0 0.783707 0.3426950000000001 0.36474599999999985 1.0000\n O O28 1.0 0.21629300000000004 0.6573050000000001 0.635254 1.0000\n O O29 1.0 0.481719 0.3354019999999999 0.41551299999999985 1.0000\n O O30 1.0 0.518281 0.6645980000000002 0.5844869999999996 1.0000\n O O31 1.0 0.7404910000000002 0.21813899999999994 0.214702 1.0000\n O O32 1.0 0.25950900000000005 0.7818609999999999 0.7852979999999997 1.0000\n O O33 1.0 0.689916 0.209399 0.052411 1.0000\n O O34 1.0 0.31008399999999997 0.7906010000000002 0.9475889999999997 1.0000\n O O35 1.0 0.926896 0.054022 0.138128 1.0000\n O O36 1.0 0.07310399999999999 0.945978 0.8618719999999996 1.0000\n O O37 1.0 0.691605 0.01846099999999999 0.575107 1.0000\n O O38 1.0 0.30839500000000003 0.9815389999999999 0.42489299999999985 1.0000\n O O39 1.0 0.877329 0.964406 0.7148359999999997 1.0000\n O O40 1.0 0.12267099999999999 0.035594 0.285164 1.0000\n O O41 1.0 0.62865 0.8176450000000001 0.7059269999999996 1.0000\n O O42 1.0 0.37135 0.18235500000000004 0.2940729999999998 1.0000\n O O43 1.0 0.787117 0.68606 0.04734699999999998 1.0000\n O O44 1.0 0.21288300000000002 0.3139400000000001 0.9526529999999996 1.0000\n O O45 1.0 0.894431 0.7686869999999999 0.18087 1.0000\n O O46 1.0 0.105569 0.23131300000000002 0.81913 1.0000\n O O47 1.0 0.08906800000000001 0.599574 0.10660199999999996 1.0000\n O O48 1.0 0.9109320000000001 0.40042599999999995 0.8933979999999997 1.0000\n O O49 1.0 0.883163 0.7450010000000001 0.595817 1.0000\n O O50 1.0 0.11683700000000001 0.254999 0.404183 1.0000\n Ta Ta1 1.0 0.32937744 0.7501999900000001 0.7310790299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bae1ced-e705-40d8-a34c-c352761ca2da", "mp_id": "mp-561165", "action_prompt": "Insert a Nh atom in the line between atoms at indices 30 and 29, and the inserted atom must be 3.56 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6Bi12O30\n_chemical_formula_sum \"V6 Bi12 O30\"\n_cell_length_a 11.26970933\n_cell_length_b 11.26970933\n_cell_length_c 5.469955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.31418871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.583076 0.917276 0.75 1.0000\n V V2 1.0 0.416924 0.082724 0.25 1.0000\n V V3 1.0 0.917276 0.583076 0.75 1.0000\n V V4 1.0 0.082724 0.416924 0.25 1.0000\n V V5 1.0 0.266253 0.266253 0.75 1.0000\n V V6 1.0 0.7337469999999999 0.733747 0.25 1.0000\n Bi Bi1 1.0 0.424244 0.7492020000000001 0.25 1.0000\n Bi Bi2 1.0 0.575756 0.250798 0.75 1.0000\n Bi Bi3 1.0 0.7492020000000001 0.424244 0.25 1.0000\n Bi Bi4 1.0 0.2507980000000001 0.5757560000000002 0.75 1.0000\n Bi Bi5 1.0 0.759005 0.085106 0.25 1.0000\n Bi Bi6 1.0 0.240995 0.9148940000000002 0.75 1.0000\n Bi Bi7 1.0 0.085106 0.7590050000000002 0.25 1.0000\n Bi Bi8 1.0 0.914894 0.240995 0.75 1.0000\n Bi Bi9 1.0 0.085685 0.085685 0.25 1.0000\n Bi Bi10 1.0 0.914315 0.914315 0.75 1.0000\n Bi Bi11 1.0 0.402024 0.402024 0.25 1.0000\n Bi Bi12 1.0 0.597976 0.597976 0.75 1.0000\n O O1 1.0 0.920693 0.079307 0.49999999999999994 1.0000\n O O2 1.0 0.079307 0.920693 0.0 1.0000\n O O3 1.0 0.079307 0.920693 0.49999999999999994 1.0000\n O O4 1.0 0.920693 0.079307 0.0 1.0000\n O O5 1.0 0.40950900000000007 0.590491 0.49999999999999994 1.0000\n O O6 1.0 0.590491 0.40950900000000007 0.0 1.0000\n O O7 1.0 0.590491 0.40950900000000007 0.49999999999999994 1.0000\n O O8 1.0 0.40950900000000007 0.590491 0.0 1.0000\n O O9 1.0 0.758123 0.24187700000000004 0.49999999999999994 1.0000\n O O10 1.0 0.24187700000000004 0.758123 0.0 1.0000\n O O11 1.0 0.24187700000000004 0.758123 0.49999999999999994 1.0000\n O O12 1.0 0.758123 0.24187700000000004 0.0 1.0000\n O O13 1.0 0.38899399999999995 0.222525 0.501382 1.0000\n O O14 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O18 1.0 0.611006 0.7774750000000001 0.498618 1.0000\n O O19 1.0 0.38899399999999995 0.222525 0.998618 1.0000\n O O20 1.0 0.777475 0.611006 0.001382 1.0000\n O O21 1.0 0.222525 0.388994 0.501382 1.0000\n O O22 1.0 0.84533 0.8453300000000002 0.25 1.0000\n O O23 1.0 0.15467 0.15467 0.75 1.0000\n O O24 1.0 0.993804 0.7186520000000001 0.75 1.0000\n O O25 1.0 0.006196 0.281348 0.25 1.0000\n O O26 1.0 0.718652 0.9938040000000001 0.75 1.0000\n O O27 1.0 0.281348 0.006196 0.25 1.0000\n O O28 1.0 0.222525 0.388994 0.998618 1.0000\n O O29 1.0 0.777475 0.611006 0.498618 1.0000\n O O30 1.0 0.611006 0.7774750000000001 0.001382 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6Bi12O30Nh\n_chemical_formula_sum \"V6 Bi12 O30 Nh1\"\n_cell_length_a 11.26970933\n_cell_length_b 11.26970933\n_cell_length_c 5.469955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.31418871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.583076 0.917276 0.75 1.0000\n V V2 1.0 0.416924 0.082724 0.25 1.0000\n V V3 1.0 0.917276 0.583076 0.75 1.0000\n V V4 1.0 0.082724 0.416924 0.25 1.0000\n V V5 1.0 0.266253 0.266253 0.75 1.0000\n V V6 1.0 0.7337469999999999 0.733747 0.25 1.0000\n Bi Bi1 1.0 0.424244 0.7492020000000001 0.25 1.0000\n Bi Bi2 1.0 0.575756 0.250798 0.75 1.0000\n Bi Bi3 1.0 0.7492020000000001 0.424244 0.25 1.0000\n Bi Bi4 1.0 0.2507980000000001 0.5757560000000002 0.75 1.0000\n Bi Bi5 1.0 0.759005 0.085106 0.25 1.0000\n Bi Bi6 1.0 0.240995 0.9148940000000002 0.75 1.0000\n Bi Bi7 1.0 0.085106 0.7590050000000002 0.25 1.0000\n Bi Bi8 1.0 0.914894 0.240995 0.75 1.0000\n Bi Bi9 1.0 0.085685 0.085685 0.25 1.0000\n Bi Bi10 1.0 0.914315 0.914315 0.75 1.0000\n Bi Bi11 1.0 0.402024 0.402024 0.25 1.0000\n Bi Bi12 1.0 0.597976 0.597976 0.75 1.0000\n O O1 1.0 0.920693 0.079307 0.49999999999999994 1.0000\n O O2 1.0 0.079307 0.920693 0.0 1.0000\n O O3 1.0 0.079307 0.920693 0.49999999999999994 1.0000\n O O4 1.0 0.920693 0.079307 0.0 1.0000\n O O5 1.0 0.40950900000000007 0.590491 0.49999999999999994 1.0000\n O O6 1.0 0.590491 0.40950900000000007 0.0 1.0000\n O O7 1.0 0.590491 0.40950900000000007 0.49999999999999994 1.0000\n O O8 1.0 0.40950900000000007 0.590491 0.0 1.0000\n O O9 1.0 0.758123 0.24187700000000004 0.49999999999999994 1.0000\n O O10 1.0 0.24187700000000004 0.758123 0.0 1.0000\n O O11 1.0 0.24187700000000004 0.758123 0.49999999999999994 1.0000\n O O12 1.0 0.758123 0.24187700000000004 0.0 1.0000\n O O13 1.0 0.38899399999999995 0.222525 0.501382 1.0000\n O O14 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O18 1.0 0.611006 0.7774750000000001 0.498618 1.0000\n O O19 1.0 0.38899399999999995 0.222525 0.998618 1.0000\n O O20 1.0 0.777475 0.611006 0.001382 1.0000\n O O21 1.0 0.222525 0.388994 0.501382 1.0000\n O O22 1.0 0.84533 0.8453300000000002 0.25 1.0000\n O O23 1.0 0.15467 0.15467 0.75 1.0000\n O O24 1.0 0.993804 0.7186520000000001 0.75 1.0000\n O O25 1.0 0.006196 0.281348 0.25 1.0000\n O O26 1.0 0.718652 0.9938040000000001 0.75 1.0000\n O O27 1.0 0.281348 0.006196 0.25 1.0000\n O O28 1.0 0.222525 0.388994 0.998618 1.0000\n O O29 1.0 0.777475 0.611006 0.498618 1.0000\n O O30 1.0 0.611006 0.7774750000000001 0.001382 1.0000\n Nh Nh1 1.0 0.653290364 0.236381032 0.142392488 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70c5b6a6-68fa-48dc-98d4-273fc7b1b994", "mp_id": "mp-1203661", "action_prompt": "Insert a Am atom in the line between atoms at indices 9 and 18, and the inserted atom must be 3.10 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K5Rb10Cr5F30\n_chemical_formula_sum \"K5 Rb10 Cr5 F30\"\n_cell_length_a 8.85048792\n_cell_length_b 10.61210768\n_cell_length_c 10.61210768\n_cell_angle_alpha 79.98600918999999\n_cell_angle_beta 65.35469727\n_cell_angle_gamma 65.35469727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K2 1.0 0.26300136 0.82462316 0.64937312 1.0000\n K K3 1.0 0.08762552000000004 0.64937312 0.17537683999999998 1.0000\n K K4 1.0 0.73699864 0.17537683999999998 0.35062688 1.0000\n K K5 1.0 0.9123744799999999 0.35062688 0.82462316 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb2 1.0 0.25000000000000017 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.6193689799999998 0.8942566599999999 0.31843709 1.0000\n Rb Rb4 1.0 0.51362564 0.31843709 0.10574333999999999 1.0000\n Rb Rb5 1.0 0.8320617300000002 0.10574333999999999 0.68156291 1.0000\n Rb Rb6 1.0 0.9378050599999999 0.68156291 0.8942566599999999 1.0000\n Rb Rb7 1.0 0.38063101999999993 0.10574333999999999 0.68156291 1.0000\n Rb Rb8 1.0 0.48637435999999995 0.68156291 0.8942566599999999 1.0000\n Rb Rb9 1.0 0.16793827000000003 0.8942566599999999 0.31843709 1.0000\n Rb Rb10 1.0 0.06219494 0.31843709 0.10574333999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.8041350899999999 0.79066768 0.60106414 1.0000\n Cr Cr3 1.0 0.59480177 0.60106414 0.20933231999999996 1.0000\n Cr Cr4 1.0 0.19586491000000006 0.20933231999999996 0.3989358599999999 1.0000\n Cr Cr5 1.0 0.4051982300000001 0.3989358599999999 0.79066768 1.0000\n F F1 1.0 0.9370564000000002 0.9367765799999997 0.18911162 1.0000\n F F2 1.0 0.87383298 0.18911162 0.06322342 1.0000\n F F3 1.0 0.06294359999999999 0.06322342 0.81088838 1.0000\n F F4 1.0 0.1261670200000002 0.81088838 0.9367765799999997 1.0000\n F F5 1.0 0.78403616 0.0 0.0 1.0000\n F F6 1.0 0.21596384 0.0 0.0 1.0000\n F F7 1.0 0.67153172 0.8801728299999998 0.7767637299999998 1.0000\n F F8 1.0 0.55170455 0.7767637299999998 0.11982717 1.0000\n F F9 1.0 0.32846828000000006 0.11982717 0.22323627 1.0000\n F F10 1.0 0.4482954500000001 0.22323627 0.8801728299999998 1.0000\n F F11 1.0 0.8469864900000004 0.6134625899999999 0.69256543 1.0000\n F F12 1.0 0.46044908000000007 0.69256543 0.38653741 1.0000\n F F13 1.0 0.15301351000000005 0.38653741 0.30743457 1.0000\n F F14 1.0 0.5395509200000002 0.30743457 0.6134625899999999 1.0000\n F F15 1.0 0.9361074500000001 0.7013180199999998 0.4264660799999999 1.0000\n F F16 1.0 0.6374264700000001 0.4264660799999999 0.29868197999999996 1.0000\n F F17 1.0 0.06389255000000002 0.29868197999999996 0.57353392 1.0000\n F F18 1.0 0.36257353000000003 0.57353392 0.7013180199999998 1.0000\n F F19 1.0 0.75867669 0.9694565199999999 0.5131881 1.0000\n F F20 1.0 0.7281352100000003 0.5131881 0.03054348 1.0000\n F F21 1.0 0.24132331000000007 0.03054348 0.4868119 1.0000\n F F22 1.0 0.27186479 0.4868119 0.9694565199999999 1.0000\n F F23 1.0 0.5836114500000003 0.7947824199999999 0.6034218999999998 1.0000\n F F24 1.0 0.37839387000000013 0.6034218999999998 0.20521758 1.0000\n F F25 1.0 0.98181577 0.20521758 0.39657809999999993 1.0000\n F F26 1.0 0.18703335000000004 0.39657809999999993 0.7947824199999999 1.0000\n F F27 1.0 0.41638855 0.20521758 0.39657809999999993 1.0000\n F F28 1.0 0.62160613 0.39657809999999993 0.7947824199999999 1.0000\n F F29 1.0 0.018184230000000075 0.7947824199999999 0.6034218999999998 1.0000\n F F30 1.0 0.8129666500000002 0.6034218999999998 0.20521758 1.0000\n", "output": "data_image0\n_chemical_formula_structural K5Rb10Cr5F30Am\n_chemical_formula_sum \"K5 Rb10 Cr5 F30 Am1\"\n_cell_length_a 8.85048792\n_cell_length_b 10.61210768\n_cell_length_c 10.61210768\n_cell_angle_alpha 79.98600918999999\n_cell_angle_beta 65.35469727\n_cell_angle_gamma 65.35469727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K2 1.0 0.26300136 0.82462316 0.64937312 1.0000\n K K3 1.0 0.08762552000000004 0.64937312 0.17537683999999998 1.0000\n K K4 1.0 0.73699864 0.17537683999999998 0.35062688 1.0000\n K K5 1.0 0.9123744799999999 0.35062688 0.82462316 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb2 1.0 0.25000000000000017 0.4999999999999998 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.6193689799999998 0.8942566599999999 0.31843709 1.0000\n Rb Rb4 1.0 0.51362564 0.31843709 0.10574333999999999 1.0000\n Rb Rb5 1.0 0.8320617300000002 0.10574333999999999 0.68156291 1.0000\n Rb Rb6 1.0 0.9378050599999999 0.68156291 0.8942566599999999 1.0000\n Rb Rb7 1.0 0.38063101999999993 0.10574333999999999 0.68156291 1.0000\n Rb Rb8 1.0 0.48637435999999995 0.68156291 0.8942566599999999 1.0000\n Rb Rb9 1.0 0.16793827000000003 0.8942566599999999 0.31843709 1.0000\n Rb Rb10 1.0 0.06219494 0.31843709 0.10574333999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.8041350899999999 0.79066768 0.60106414 1.0000\n Cr Cr3 1.0 0.59480177 0.60106414 0.20933231999999996 1.0000\n Cr Cr4 1.0 0.19586491000000006 0.20933231999999996 0.3989358599999999 1.0000\n Cr Cr5 1.0 0.4051982300000001 0.3989358599999999 0.79066768 1.0000\n F F1 1.0 0.9370564000000002 0.9367765799999997 0.18911162 1.0000\n F F2 1.0 0.87383298 0.18911162 0.06322342 1.0000\n F F3 1.0 0.06294359999999999 0.06322342 0.81088838 1.0000\n F F4 1.0 0.1261670200000002 0.81088838 0.9367765799999997 1.0000\n F F5 1.0 0.78403616 0.0 0.0 1.0000\n F F6 1.0 0.21596384 0.0 0.0 1.0000\n F F7 1.0 0.67153172 0.8801728299999998 0.7767637299999998 1.0000\n F F8 1.0 0.55170455 0.7767637299999998 0.11982717 1.0000\n F F9 1.0 0.32846828000000006 0.11982717 0.22323627 1.0000\n F F10 1.0 0.4482954500000001 0.22323627 0.8801728299999998 1.0000\n F F11 1.0 0.8469864900000004 0.6134625899999999 0.69256543 1.0000\n F F12 1.0 0.46044908000000007 0.69256543 0.38653741 1.0000\n F F13 1.0 0.15301351000000005 0.38653741 0.30743457 1.0000\n F F14 1.0 0.5395509200000002 0.30743457 0.6134625899999999 1.0000\n F F15 1.0 0.9361074500000001 0.7013180199999998 0.4264660799999999 1.0000\n F F16 1.0 0.6374264700000001 0.4264660799999999 0.29868197999999996 1.0000\n F F17 1.0 0.06389255000000002 0.29868197999999996 0.57353392 1.0000\n F F18 1.0 0.36257353000000003 0.57353392 0.7013180199999998 1.0000\n F F19 1.0 0.75867669 0.9694565199999999 0.5131881 1.0000\n F F20 1.0 0.7281352100000003 0.5131881 0.03054348 1.0000\n F F21 1.0 0.24132331000000007 0.03054348 0.4868119 1.0000\n F F22 1.0 0.27186479 0.4868119 0.9694565199999999 1.0000\n F F23 1.0 0.5836114500000003 0.7947824199999999 0.6034218999999998 1.0000\n F F24 1.0 0.37839387000000013 0.6034218999999998 0.20521758 1.0000\n F F25 1.0 0.98181577 0.20521758 0.39657809999999993 1.0000\n F F26 1.0 0.18703335000000004 0.39657809999999993 0.7947824199999999 1.0000\n F F27 1.0 0.41638855 0.20521758 0.39657809999999993 1.0000\n F F28 1.0 0.62160613 0.39657809999999993 0.7947824199999999 1.0000\n F F29 1.0 0.018184230000000075 0.7947824199999999 0.6034218999999998 1.0000\n F F30 1.0 0.8129666500000002 0.6034218999999998 0.20521758 1.0000\n Am Am1 1.0 0.5521351292000001 0.15132249119999996 0.557207008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ede8da6f-d4a9-42aa-acd4-e28acc1ca88a", "mp_id": "mp-1095470", "action_prompt": "Insert a Sr atom in the line between atoms at indices 10 and 2, and the inserted atom must be 1.39 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Zn2Ge6\n_chemical_formula_sum \"Eu4 Zn2 Ge6\"\n_cell_length_a 4.24159271\n_cell_length_b 4.24159271\n_cell_length_c 17.86911257\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99697262000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 4.849999999956286e-06 0.9999951499999998 0.62901734 1.0000\n Eu Eu2 1.0 0.99999515 4.85e-06 0.37098266 1.0000\n Eu Eu3 1.0 0.99999515 4.85e-06 0.12901734 1.0000\n Eu Eu4 1.0 4.849999999956286e-06 0.9999951499999998 0.87098266 1.0000\n Zn Zn1 1.0 0.6666902099999998 0.3333097899999999 0.75 1.0000\n Zn Zn2 1.0 0.33330979 0.66669021 0.25 1.0000\n Ge Ge1 1.0 0.6666439099999998 0.33335609 0.25 1.0000\n Ge Ge2 1.0 0.3333560899999998 0.66664391 0.75 1.0000\n Ge Ge3 1.0 0.66666904 0.33333096 0.52458113 1.0000\n Ge Ge4 1.0 0.33333096 0.66666904 0.47541886999999994 1.0000\n Ge Ge5 1.0 0.33333096 0.66666904 0.02458113 1.0000\n Ge Ge6 1.0 0.66666904 0.33333096 0.97541887 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Zn2Ge6Sr\n_chemical_formula_sum \"Eu4 Zn2 Ge6 Sr1\"\n_cell_length_a 4.24159271\n_cell_length_b 4.24159271\n_cell_length_c 17.86911257\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99697262000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 4.849999999956286e-06 0.9999951499999998 0.62901734 1.0000\n Eu Eu2 1.0 0.99999515 4.85e-06 0.37098266 1.0000\n Eu Eu3 1.0 0.99999515 4.85e-06 0.12901734 1.0000\n Eu Eu4 1.0 4.849999999956286e-06 0.9999951499999998 0.87098266 1.0000\n Zn Zn1 1.0 0.6666902099999998 0.3333097899999999 0.75 1.0000\n Zn Zn2 1.0 0.33330979 0.66669021 0.25 1.0000\n Ge Ge1 1.0 0.6666439099999998 0.33335609 0.25 1.0000\n Ge Ge2 1.0 0.3333560899999998 0.66664391 0.75 1.0000\n Ge Ge3 1.0 0.66666904 0.33333096 0.52458113 1.0000\n Ge Ge4 1.0 0.33333096 0.66666904 0.47541886999999994 1.0000\n Ge Ge5 1.0 0.33333096 0.66666904 0.02458113 1.0000\n Ge Ge6 1.0 0.66666904 0.33333096 0.97541887 1.0000\n Sr Sr1 1.0 0.51066363454 0.48933636546000003 0.052361161860000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2bc4e898-b485-4300-aa9b-a405ad0d86af", "mp_id": "mp-1569720", "action_prompt": "Insert a Ca atom in the line between atoms at indices 7 and 16, and the inserted atom must be 3.86 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12\n_chemical_formula_sum \"Li4 Si4 Ni2 O12\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si4Ni2O12Ca\n_chemical_formula_sum \"Li4 Si4 Ni2 O12 Ca1\"\n_cell_length_a 5.12306407\n_cell_length_b 10.43044348\n_cell_length_c 5.12760704\n_cell_angle_alpha 104.44993766000002\n_cell_angle_beta 90.72066576999998\n_cell_angle_gamma 75.51915476000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.522963 0.8352910000000001 0.913095 1.0000\n Li Li2 1.0 0.11537699999999994 0.666562 0.8277689999999999 1.0000\n Li Li3 1.0 0.827249 0.335139 0.11506899999999999 1.0000\n Li Li4 1.0 0.912744 0.16667499999999996 0.523083 1.0000\n Si Si1 1.0 0.170936 0.839493 0.399011 1.0000\n Si Si2 1.0 0.757308 0.667447 0.313906 1.0000\n Si Si3 1.0 0.31349 0.3343099999999999 0.7569009999999999 1.0000\n Si Si4 1.0 0.39779099999999995 0.162307 0.17096299999999998 1.0000\n Ni Ni1 1.0 0.9647699999999998 0.0004849999999999738 0.9645749999999997 1.0000\n Ni Ni2 1.0 0.725298 0.50117 0.725458 1.0000\n O O1 1.0 0.05691600000000006 0.991611 0.594027 1.0000\n O O2 1.0 0.7852589999999997 0.516379 0.35831499999999994 1.0000\n O O3 1.0 0.3586099999999999 0.485204 0.784783 1.0000\n O O4 1.0 0.59367 0.010299 0.05760099999999999 1.0000\n O O5 1.0 0.1715540000000001 0.8342359999999999 0.078884 1.0000\n O O6 1.0 0.7580790000000001 0.671969 0.9976579999999998 1.0000\n O O7 1.0 0.99653 0.330277 0.7572919999999999 1.0000\n O O8 1.0 0.07749699999999998 0.167415 0.171001 1.0000\n O O9 1.0 0.0040769999999999765 0.731252 0.46813699999999997 1.0000\n O O10 1.0 0.481763 0.776129 0.488456 1.0000\n O O11 1.0 0.48732 0.225533 0.481517 1.0000\n O O12 1.0 0.46671 0.270479 0.003895 1.0000\n Ca Ca1 1.0 0.8977380650000001 0.30256194999999997 0.6605477149999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98e1e149-3f2d-4183-af2e-22f71bb359e3", "mp_id": "mp-1227442", "action_prompt": "Insert a Rh atom in the line between atoms at indices 8 and 3, and the inserted atom must be 0.66 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be2BH3O5\n_chemical_formula_sum \"Be2 B1 H3 O5\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be2BH3O5Rh\n_chemical_formula_sum \"Be2 B1 H3 O5 Rh1\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n Rh Rh1 1.0 0.6534472177400003 0.6344744922000002 0.6164762191800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "207f2e1d-8142-4a4e-a655-65bf66960fe5", "mp_id": "mp-1044415", "action_prompt": "Insert a Dy atom in the line between atoms at indices 18 and 19, and the inserted atom must be 0.67 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ni4Bi4O20\n_chemical_formula_sum \"Mg4 Ni4 Bi4 O20\"\n_cell_length_a 10.461882\n_cell_length_b 5.361598\n_cell_length_c 8.30520732\n_cell_angle_alpha 70.34453873\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.090646 0.5320670000000002 0.831921 1.0000\n Mg Mg2 1.0 0.909354 0.467933 0.168079 1.0000\n Mg Mg3 1.0 0.590646 0.4679330000000001 0.668079 1.0000\n Mg Mg4 1.0 0.40935400000000005 0.532067 0.3319210000000001 1.0000\n Ni Ni1 1.0 0.384135 0.120015 0.060546 1.0000\n Ni Ni2 1.0 0.615865 0.879985 0.939454 1.0000\n Ni Ni3 1.0 0.8841350000000001 0.879985 0.439454 1.0000\n Ni Ni4 1.0 0.11586500000000001 0.12001500000000004 0.560546 1.0000\n Bi Bi1 1.0 0.8952120000000001 0.02684799999999999 0.842338 1.0000\n Bi Bi2 1.0 0.104788 0.9731520000000001 0.157662 1.0000\n Bi Bi3 1.0 0.604788 0.026848000000000007 0.342338 1.0000\n Bi Bi4 1.0 0.395212 0.9731520000000001 0.6576620000000002 1.0000\n O O1 1.0 0.956254 0.844916 0.657226 1.0000\n O O2 1.0 0.033107 0.301815 0.684719 1.0000\n O O3 1.0 0.790793 0.18566599999999997 0.307912 1.0000\n O O4 1.0 0.458051 0.7522039999999999 0.4937500000000002 1.0000\n O O5 1.0 0.719813 0.7149800000000001 0.504527 1.0000\n O O6 1.0 0.780187 0.71498 0.004527 1.0000\n O O7 1.0 0.46689299999999995 0.3018150000000001 0.184719 1.0000\n O O8 1.0 0.533107 0.698185 0.815281 1.0000\n O O9 1.0 0.541949 0.247796 0.50625 1.0000\n O O10 1.0 0.456254 0.15508399999999983 0.8427740000000004 1.0000\n O O11 1.0 0.280187 0.28501999999999994 0.495473 1.0000\n O O12 1.0 0.043746 0.155084 0.342774 1.0000\n O O13 1.0 0.543746 0.844916 0.157226 1.0000\n O O14 1.0 0.21981300000000004 0.2850199999999999 0.9954730000000004 1.0000\n O O15 1.0 0.9580509999999999 0.247796 0.00625 1.0000\n O O16 1.0 0.041949 0.7522039999999999 0.99375 1.0000\n O O17 1.0 0.209207 0.8143339999999999 0.692088 1.0000\n O O18 1.0 0.966893 0.698185 0.315281 1.0000\n O O19 1.0 0.290793 0.8143340000000001 0.192088 1.0000\n O O20 1.0 0.709207 0.18566599999999994 0.807912 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ni4Bi4O20Dy\n_chemical_formula_sum \"Mg4 Ni4 Bi4 O20 Dy1\"\n_cell_length_a 10.461882\n_cell_length_b 5.361598\n_cell_length_c 8.30520732\n_cell_angle_alpha 70.34453873\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.090646 0.5320670000000002 0.831921 1.0000\n Mg Mg2 1.0 0.909354 0.467933 0.168079 1.0000\n Mg Mg3 1.0 0.590646 0.4679330000000001 0.668079 1.0000\n Mg Mg4 1.0 0.40935400000000005 0.532067 0.3319210000000001 1.0000\n Ni Ni1 1.0 0.384135 0.120015 0.060546 1.0000\n Ni Ni2 1.0 0.615865 0.879985 0.939454 1.0000\n Ni Ni3 1.0 0.8841350000000001 0.879985 0.439454 1.0000\n Ni Ni4 1.0 0.11586500000000001 0.12001500000000004 0.560546 1.0000\n Bi Bi1 1.0 0.8952120000000001 0.02684799999999999 0.842338 1.0000\n Bi Bi2 1.0 0.104788 0.9731520000000001 0.157662 1.0000\n Bi Bi3 1.0 0.604788 0.026848000000000007 0.342338 1.0000\n Bi Bi4 1.0 0.395212 0.9731520000000001 0.6576620000000002 1.0000\n O O1 1.0 0.956254 0.844916 0.657226 1.0000\n O O2 1.0 0.033107 0.301815 0.684719 1.0000\n O O3 1.0 0.790793 0.18566599999999997 0.307912 1.0000\n O O4 1.0 0.458051 0.7522039999999999 0.4937500000000002 1.0000\n O O5 1.0 0.719813 0.7149800000000001 0.504527 1.0000\n O O6 1.0 0.780187 0.71498 0.004527 1.0000\n O O7 1.0 0.46689299999999995 0.3018150000000001 0.184719 1.0000\n O O8 1.0 0.533107 0.698185 0.815281 1.0000\n O O9 1.0 0.541949 0.247796 0.50625 1.0000\n O O10 1.0 0.456254 0.15508399999999983 0.8427740000000004 1.0000\n O O11 1.0 0.280187 0.28501999999999994 0.495473 1.0000\n O O12 1.0 0.043746 0.155084 0.342774 1.0000\n O O13 1.0 0.543746 0.844916 0.157226 1.0000\n O O14 1.0 0.21981300000000004 0.2850199999999999 0.9954730000000004 1.0000\n O O15 1.0 0.9580509999999999 0.247796 0.00625 1.0000\n O O16 1.0 0.041949 0.7522039999999999 0.99375 1.0000\n O O17 1.0 0.209207 0.8143339999999999 0.692088 1.0000\n O O18 1.0 0.966893 0.698185 0.315281 1.0000\n O O19 1.0 0.290793 0.8143340000000001 0.192088 1.0000\n O O20 1.0 0.709207 0.18566599999999994 0.807912 1.0000\n Dy Dy1 1.0 0.47391168399999994 0.34383022000000013 0.251558572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "caf2c6d8-ac7b-420d-9c5b-7116c61a1766", "mp_id": "mp-779083", "action_prompt": "Insert a Mg atom in the line between atoms at indices 4 and 11, and the inserted atom must be 3.09 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V3SnO8\n_chemical_formula_sum \"Li2 V3 Sn1 O8\"\n_cell_length_a 6.04731611\n_cell_length_b 6.04731611\n_cell_length_c 6.04731636\n_cell_angle_alpha 59.96608286\n_cell_angle_beta 59.96608286\n_cell_angle_gamma 59.96608671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12034200000000002 0.12034200000000002 0.120342 1.0000\n Li Li2 1.0 0.4994479999999998 0.499448 0.49944799999999995 1.0000\n V V1 1.0 0.49309899999999984 0.023377 0.49309900000000007 1.0000\n V V2 1.0 0.023377000000000026 0.493099 0.49309900000000007 1.0000\n V V3 1.0 0.49309900000000007 0.493099 0.023377 1.0000\n Sn Sn1 1.0 0.8794729999999996 0.8794730000000001 0.879473 1.0000\n O O1 1.0 0.2573059999999999 0.257306 0.257306 1.0000\n O O2 1.0 0.25150699999999987 0.2515069999999999 0.713758 1.0000\n O O3 1.0 0.713758 0.251507 0.251507 1.0000\n O O4 1.0 0.2515069999999999 0.713758 0.251507 1.0000\n O O5 1.0 0.7450420000000001 0.2845049999999999 0.745042 1.0000\n O O6 1.0 0.2845050000000001 0.745042 0.745042 1.0000\n O O7 1.0 0.7450419999999998 0.7450420000000001 0.284505 1.0000\n O O8 1.0 0.742494 0.7424939999999998 0.742494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V3SnO8Mg\n_chemical_formula_sum \"Li2 V3 Sn1 O8 Mg1\"\n_cell_length_a 6.04731611\n_cell_length_b 6.04731611\n_cell_length_c 6.04731636\n_cell_angle_alpha 59.96608286\n_cell_angle_beta 59.96608286\n_cell_angle_gamma 59.96608671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12034200000000002 0.12034200000000002 0.120342 1.0000\n Li Li2 1.0 0.4994479999999998 0.499448 0.49944799999999995 1.0000\n V V1 1.0 0.49309899999999984 0.023377 0.49309900000000007 1.0000\n V V2 1.0 0.023377000000000026 0.493099 0.49309900000000007 1.0000\n V V3 1.0 0.49309900000000007 0.493099 0.023377 1.0000\n Sn Sn1 1.0 0.8794729999999996 0.8794730000000001 0.879473 1.0000\n O O1 1.0 0.2573059999999999 0.257306 0.257306 1.0000\n O O2 1.0 0.25150699999999987 0.2515069999999999 0.713758 1.0000\n O O3 1.0 0.713758 0.251507 0.251507 1.0000\n O O4 1.0 0.2515069999999999 0.713758 0.251507 1.0000\n O O5 1.0 0.7450420000000001 0.2845049999999999 0.745042 1.0000\n O O6 1.0 0.2845050000000001 0.745042 0.745042 1.0000\n O O7 1.0 0.7450419999999998 0.7450420000000001 0.284505 1.0000\n O O8 1.0 0.742494 0.7424939999999998 0.742494 1.0000\n Mg Mg1 1.0 0.35605274200000014 0.658625551 0.497510905 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbfaf22b-a4c1-4b04-916e-31003d01954d", "mp_id": "mp-600078", "action_prompt": "Insert a Na atom in the line between atoms at indices 53 and 36, and the inserted atom must be 6.24 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si18O36\n_chemical_formula_sum \"Si18 O36\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si18O36Na\n_chemical_formula_sum \"Si18 O36 Na1\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n Na Na1 1.0 0.4743130909999999 0.07106023399999999 0.57486149 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0705304d-9836-44c1-b0ac-ce0d3fce634c", "mp_id": "mp-1225820", "action_prompt": "Insert a Bk atom in the line between atoms at indices 0 and 10, and the inserted atom must be 3.25 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er3Ga8Ni3\n_chemical_formula_sum \"Er3 Ga8 Ni3\"\n_cell_length_a 7.96507008\n_cell_length_b 7.96507008\n_cell_length_c 9.50361869\n_cell_angle_alpha 54.23683748\n_cell_angle_beta 54.23683748\n_cell_angle_gamma 30.009609399999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6947170000000001 0.694717 0.29991 1.0000\n Er Er2 1.0 0.31288799999999983 0.312888 0.683647 1.0000\n Er Er3 1.0 0.990526 0.990526 0.013223 1.0000\n Ga Ga1 1.0 0.49639999999999995 0.4964 0.714809 1.0000\n Ga Ga2 1.0 0.4994849999999997 0.4994850000000002 0.2806429999999998 1.0000\n Ga Ga3 1.0 0.8461679999999999 0.846168 0.416353 1.0000\n Ga Ga4 1.0 0.158801 0.1588010000000001 0.5646579999999998 1.0000\n Ga Ga5 1.0 0.841577 0.841577 0.891597 1.0000\n Ga Ga6 1.0 0.16032399999999997 0.16032400000000002 0.10425899999999998 1.0000\n Ga Ga7 1.0 0.999782999999999 0.9997829999999999 0.4990009999999998 1.0000\n Ga Ga8 1.0 0.6551010000000005 0.6551009999999999 0.739285 1.0000\n Ni Ni1 1.0 0.34199199999999996 0.341992 0.285564 1.0000\n Ni Ni2 1.0 0.6566250000000001 0.6566250000000001 0.9821869999999998 1.0000\n Ni Ni3 1.0 0.3456119999999999 0.345612 0.024863 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er3Ga8Ni3Bk\n_chemical_formula_sum \"Er3 Ga8 Ni3 Bk1\"\n_cell_length_a 7.96507008\n_cell_length_b 7.96507008\n_cell_length_c 9.50361869\n_cell_angle_alpha 54.23683748\n_cell_angle_beta 54.23683748\n_cell_angle_gamma 30.009609399999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6947170000000001 0.694717 0.29991 1.0000\n Er Er2 1.0 0.31288799999999983 0.312888 0.683647 1.0000\n Er Er3 1.0 0.990526 0.990526 0.013223 1.0000\n Ga Ga1 1.0 0.49639999999999995 0.4964 0.714809 1.0000\n Ga Ga2 1.0 0.4994849999999997 0.4994850000000002 0.2806429999999998 1.0000\n Ga Ga3 1.0 0.8461679999999999 0.846168 0.416353 1.0000\n Ga Ga4 1.0 0.158801 0.1588010000000001 0.5646579999999998 1.0000\n Ga Ga5 1.0 0.841577 0.841577 0.891597 1.0000\n Ga Ga6 1.0 0.16032399999999997 0.16032400000000002 0.10425899999999998 1.0000\n Ga Ga7 1.0 0.999782999999999 0.9997829999999999 0.4990009999999998 1.0000\n Ga Ga8 1.0 0.6551010000000005 0.6551009999999999 0.739285 1.0000\n Ni Ni1 1.0 0.34199199999999996 0.341992 0.285564 1.0000\n Ni Ni2 1.0 0.6566250000000001 0.6566250000000001 0.9821869999999998 1.0000\n Ni Ni3 1.0 0.3456119999999999 0.345612 0.024863 1.0000\n Bk Bk1 1.0 0.6611622480000002 0.661162248 0.6720606250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e03fd308-f2a8-47d0-95ff-d5c65c1534be", "mp_id": "mp-1215852", "action_prompt": "Insert a Bk atom in the line between atoms at indices 6 and 8, and the inserted atom must be 1.41 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural YbEuSi4Au4\n_chemical_formula_sum \"Yb1 Eu1 Si4 Au4\"\n_cell_length_a 4.31256801\n_cell_length_b 4.31256801\n_cell_length_c 10.02948755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.11593901999999998 1.0000\n Si Si2 1.0 0.0 0.0 0.6134472799999999 1.0000\n Si Si3 1.0 0.0 0.0 0.38655272 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999999 0.88406098 1.0000\n Au Au1 1.0 0.0 0.4999999999999999 0.25845048 1.0000\n Au Au2 1.0 0.4999999999999999 0.0 0.74154952 1.0000\n Au Au3 1.0 0.4999999999999999 0.0 0.25845048 1.0000\n Au Au4 1.0 0.0 0.4999999999999999 0.74154952 1.0000\n", "output": "data_image0\n_chemical_formula_structural YbEuSi4Au4Bk\n_chemical_formula_sum \"Yb1 Eu1 Si4 Au4 Bk1\"\n_cell_length_a 4.31256801\n_cell_length_b 4.31256801\n_cell_length_c 10.02948755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.11593901999999998 1.0000\n Si Si2 1.0 0.0 0.0 0.6134472799999999 1.0000\n Si Si3 1.0 0.0 0.0 0.38655272 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999999 0.88406098 1.0000\n Au Au1 1.0 0.0 0.4999999999999999 0.25845048 1.0000\n Au Au2 1.0 0.4999999999999999 0.0 0.74154952 1.0000\n Au Au3 1.0 0.4999999999999999 0.0 0.25845048 1.0000\n Au Au4 1.0 0.0 0.4999999999999999 0.74154952 1.0000\n Bk Bk1 1.0 0.23199999999999998 0.2679999999999999 0.25845048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5b3e753-130c-4284-943b-22e3f2fa9c79", "mp_id": "mp-1290584", "action_prompt": "Insert a Cf atom in the line between atoms at indices 3 and 21, and the inserted atom must be 6.05 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6Sn2O16\n_chemical_formula_sum \"Li4 V6 Sn2 O16\"\n_cell_length_a 6.05952536\n_cell_length_b 6.01027081\n_cell_length_c 10.79416155\n_cell_angle_alpha 74.08540665\n_cell_angle_beta 90.27515091\n_cell_angle_gamma 120.32441300999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.931399 0.876385 0.180935 1.0000\n Li Li2 1.0 0.44054300000000013 0.8819140000000002 0.685741 1.0000\n Li Li3 1.0 0.559462 0.11809600000000002 0.314253 1.0000\n Li Li4 1.0 0.06860999999999999 0.12362699999999999 0.819068 1.0000\n V V1 1.0 0.50003 0.49999099999999996 0.999993 1.0000\n V V2 1.0 0.5000160000000001 4.9000000000080094e-05 0.999997 1.0000\n V V3 1.0 0.5000259999999999 0.5000179999999999 0.500005 1.0000\n V V4 1.0 5.000000000084634e-06 0.5000140000000001 0.4999999999999999 1.0000\n V V5 1.0 0.999966 0.999956 0.500007 1.0000\n V V6 1.0 0.999979 0.5000060000000001 0.999993 1.0000\n Sn Sn1 1.0 0.7588069999999999 0.5044049999999999 0.749841 1.0000\n Sn Sn2 1.0 0.2411910000000002 0.4955830000000004 0.250162 1.0000\n O O1 1.0 0.871013 0.7464740000000001 0.401264 1.0000\n O O2 1.0 0.36150600000000016 0.7299260000000004 0.8995399999999999 1.0000\n O O3 1.0 0.638494 0.270074 0.10047 1.0000\n O O4 1.0 0.128977 0.253518 0.598728 1.0000\n O O5 1.0 0.10497400000000015 0.7572700000000002 0.616233 1.0000\n O O6 1.0 0.5892750000000001 0.7362750000000002 0.11885499999999999 1.0000\n O O7 1.0 0.654649 0.286427 0.617489 1.0000\n O O8 1.0 0.12661800000000004 0.2815170000000001 0.113768 1.0000\n O O9 1.0 0.6474650000000001 0.7454930000000001 0.614963 1.0000\n O O10 1.0 0.12551000000000023 0.7297580000000005 0.114579 1.0000\n O O11 1.0 0.874486 0.270243 0.8854319999999999 1.0000\n O O12 1.0 0.352517 0.254485 0.385031 1.0000\n O O13 1.0 0.873377 0.7184729999999999 0.8862340000000001 1.0000\n O O14 1.0 0.345354 0.713576 0.382502 1.0000\n O O15 1.0 0.4107230000000001 0.2637120000000001 0.8811539999999999 1.0000\n O O16 1.0 0.89503 0.24273399999999995 0.383764 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6Sn2O16Cf\n_chemical_formula_sum \"Li4 V6 Sn2 O16 Cf1\"\n_cell_length_a 6.05952536\n_cell_length_b 6.01027081\n_cell_length_c 10.79416155\n_cell_angle_alpha 74.08540665\n_cell_angle_beta 90.27515091\n_cell_angle_gamma 120.32441300999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.931399 0.876385 0.180935 1.0000\n Li Li2 1.0 0.44054300000000013 0.8819140000000002 0.685741 1.0000\n Li Li3 1.0 0.559462 0.11809600000000002 0.314253 1.0000\n Li Li4 1.0 0.06860999999999999 0.12362699999999999 0.819068 1.0000\n V V1 1.0 0.50003 0.49999099999999996 0.999993 1.0000\n V V2 1.0 0.5000160000000001 4.9000000000080094e-05 0.999997 1.0000\n V V3 1.0 0.5000259999999999 0.5000179999999999 0.500005 1.0000\n V V4 1.0 5.000000000084634e-06 0.5000140000000001 0.4999999999999999 1.0000\n V V5 1.0 0.999966 0.999956 0.500007 1.0000\n V V6 1.0 0.999979 0.5000060000000001 0.999993 1.0000\n Sn Sn1 1.0 0.7588069999999999 0.5044049999999999 0.749841 1.0000\n Sn Sn2 1.0 0.2411910000000002 0.4955830000000004 0.250162 1.0000\n O O1 1.0 0.871013 0.7464740000000001 0.401264 1.0000\n O O2 1.0 0.36150600000000016 0.7299260000000004 0.8995399999999999 1.0000\n O O3 1.0 0.638494 0.270074 0.10047 1.0000\n O O4 1.0 0.128977 0.253518 0.598728 1.0000\n O O5 1.0 0.10497400000000015 0.7572700000000002 0.616233 1.0000\n O O6 1.0 0.5892750000000001 0.7362750000000002 0.11885499999999999 1.0000\n O O7 1.0 0.654649 0.286427 0.617489 1.0000\n O O8 1.0 0.12661800000000004 0.2815170000000001 0.113768 1.0000\n O O9 1.0 0.6474650000000001 0.7454930000000001 0.614963 1.0000\n O O10 1.0 0.12551000000000023 0.7297580000000005 0.114579 1.0000\n O O11 1.0 0.874486 0.270243 0.8854319999999999 1.0000\n O O12 1.0 0.352517 0.254485 0.385031 1.0000\n O O13 1.0 0.873377 0.7184729999999999 0.8862340000000001 1.0000\n O O14 1.0 0.345354 0.713576 0.382502 1.0000\n O O15 1.0 0.4107230000000001 0.2637120000000001 0.8811539999999999 1.0000\n O O16 1.0 0.89503 0.24273399999999995 0.383764 1.0000\n Cf Cf1 1.0 0.11515420000000022 0.6194421580000004 0.24279599800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e29593b-0f32-4e8a-8b47-4f25d3ad84d8", "mp_id": "mp-1044904", "action_prompt": "Insert a I atom in the line between atoms at indices 12 and 17, and the inserted atom must be 2.28 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Si2Sb2W13O28\n_chemical_formula_sum \"Y4 Si2 Sb2 W13 O28\"\n_cell_length_a 12.97580073\n_cell_length_b 12.97580073\n_cell_length_c 9.624540749999998\n_cell_angle_alpha 85.53622521\n_cell_angle_beta 85.53622521\n_cell_angle_gamma 152.18777459\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.29312499999999975 0.8696249999999999 0.661641 1.0000\n Y Y2 1.0 0.13037499999999994 0.7068750000000001 0.338359 1.0000\n Y Y3 1.0 0.706875 0.13037500000000002 0.338359 1.0000\n Y Y4 1.0 0.869625 0.293125 0.661641 1.0000\n Si Si1 1.0 0.5547750000000002 0.554775 0.291438 1.0000\n Si Si2 1.0 0.4452249999999999 0.445225 0.708562 1.0000\n Sb Sb1 1.0 0.11898000000000011 0.8810200000000001 0.0 1.0000\n Sb Sb2 1.0 0.88102 0.11898 0.0 1.0000\n W W1 1.0 0.49993300000000007 0.768379 0.63336 1.0000\n W W2 1.0 0.03300799999999981 0.8720879999999999 0.311464 1.0000\n W W3 1.0 0.231621 0.500067 0.36664 1.0000\n W W4 1.0 0.5000670000000002 0.23162100000000002 0.36664 1.0000\n W W5 1.0 0.966992 0.12791200000000003 0.688536 1.0000\n W W6 1.0 0.7167420000000001 0.283258 0.0 1.0000\n W W7 1.0 0.12791200000000003 0.966992 0.688536 1.0000\n W W8 1.0 0.0 0.0 0.0 1.0000\n W W9 1.0 0.577975 0.422025 0.0 1.0000\n W W10 1.0 0.872088 0.03300800000000001 0.311464 1.0000\n W W11 1.0 0.7683789999999999 0.49993299999999996 0.63336 1.0000\n W W12 1.0 0.422025 0.577975 0.0 1.0000\n W W13 1.0 0.28325799999999984 0.716742 0.0 1.0000\n O O1 1.0 0.8412430000000002 0.5642880000000001 0.390786 1.0000\n O O2 1.0 0.441629 0.013674000000000002 0.403436 1.0000\n O O3 1.0 0.811345 0.811345 0.314785 1.0000\n O O4 1.0 0.62124 0.62124 0.104375 1.0000\n O O5 1.0 0.5583710000000003 0.986326 0.596564 1.0000\n O O6 1.0 0.15875699999999998 0.43571200000000004 0.609214 1.0000\n O O7 1.0 0.9153990000000001 0.41042500000000004 0.135038 1.0000\n O O8 1.0 0.08460099999999998 0.589575 0.864962 1.0000\n O O9 1.0 0.3787599999999999 0.37875999999999993 0.8956250000000001 1.0000\n O O10 1.0 0.8414009999999998 0.7398469999999998 0.851734 1.0000\n O O11 1.0 0.4829930000000001 0.37583700000000003 0.359684 1.0000\n O O12 1.0 0.43571200000000004 0.15875699999999998 0.609214 1.0000\n O O13 1.0 0.5895750000000001 0.08460100000000005 0.864962 1.0000\n O O14 1.0 0.26015300000000013 0.15859900000000005 0.148266 1.0000\n O O15 1.0 0.624163 0.517007 0.640316 1.0000\n O O16 1.0 0.18865500000000007 0.18865500000000002 0.685215 1.0000\n O O17 1.0 0.739847 0.841401 0.851734 1.0000\n O O18 1.0 0.15859900000000005 0.2601530000000001 0.148266 1.0000\n O O19 1.0 0.410425 0.915399 0.135038 1.0000\n O O20 1.0 0.619433 0.3286519999999999 0.131486 1.0000\n O O21 1.0 0.3805669999999997 0.6713479999999997 0.868514 1.0000\n O O22 1.0 0.375837 0.48299299999999995 0.359684 1.0000\n O O23 1.0 0.3286519999999999 0.6194329999999999 0.131486 1.0000\n O O24 1.0 0.013673999999999884 0.4416289999999999 0.403436 1.0000\n O O25 1.0 0.5170070000000001 0.6241630000000002 0.640316 1.0000\n O O26 1.0 0.671348 0.380567 0.868514 1.0000\n O O27 1.0 0.564288 0.841243 0.390786 1.0000\n O O28 1.0 0.986326 0.558371 0.596564 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Si2Sb2W13O28I\n_chemical_formula_sum \"Y4 Si2 Sb2 W13 O28 I1\"\n_cell_length_a 12.97580073\n_cell_length_b 12.97580073\n_cell_length_c 9.624540749999998\n_cell_angle_alpha 85.53622521\n_cell_angle_beta 85.53622521\n_cell_angle_gamma 152.18777459\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.29312499999999975 0.8696249999999999 0.661641 1.0000\n Y Y2 1.0 0.13037499999999994 0.7068750000000001 0.338359 1.0000\n Y Y3 1.0 0.706875 0.13037500000000002 0.338359 1.0000\n Y Y4 1.0 0.869625 0.293125 0.661641 1.0000\n Si Si1 1.0 0.5547750000000002 0.554775 0.291438 1.0000\n Si Si2 1.0 0.4452249999999999 0.445225 0.708562 1.0000\n Sb Sb1 1.0 0.11898000000000011 0.8810200000000001 0.0 1.0000\n Sb Sb2 1.0 0.88102 0.11898 0.0 1.0000\n W W1 1.0 0.49993300000000007 0.768379 0.63336 1.0000\n W W2 1.0 0.03300799999999981 0.8720879999999999 0.311464 1.0000\n W W3 1.0 0.231621 0.500067 0.36664 1.0000\n W W4 1.0 0.5000670000000002 0.23162100000000002 0.36664 1.0000\n W W5 1.0 0.966992 0.12791200000000003 0.688536 1.0000\n W W6 1.0 0.7167420000000001 0.283258 0.0 1.0000\n W W7 1.0 0.12791200000000003 0.966992 0.688536 1.0000\n W W8 1.0 0.0 0.0 0.0 1.0000\n W W9 1.0 0.577975 0.422025 0.0 1.0000\n W W10 1.0 0.872088 0.03300800000000001 0.311464 1.0000\n W W11 1.0 0.7683789999999999 0.49993299999999996 0.63336 1.0000\n W W12 1.0 0.422025 0.577975 0.0 1.0000\n W W13 1.0 0.28325799999999984 0.716742 0.0 1.0000\n O O1 1.0 0.8412430000000002 0.5642880000000001 0.390786 1.0000\n O O2 1.0 0.441629 0.013674000000000002 0.403436 1.0000\n O O3 1.0 0.811345 0.811345 0.314785 1.0000\n O O4 1.0 0.62124 0.62124 0.104375 1.0000\n O O5 1.0 0.5583710000000003 0.986326 0.596564 1.0000\n O O6 1.0 0.15875699999999998 0.43571200000000004 0.609214 1.0000\n O O7 1.0 0.9153990000000001 0.41042500000000004 0.135038 1.0000\n O O8 1.0 0.08460099999999998 0.589575 0.864962 1.0000\n O O9 1.0 0.3787599999999999 0.37875999999999993 0.8956250000000001 1.0000\n O O10 1.0 0.8414009999999998 0.7398469999999998 0.851734 1.0000\n O O11 1.0 0.4829930000000001 0.37583700000000003 0.359684 1.0000\n O O12 1.0 0.43571200000000004 0.15875699999999998 0.609214 1.0000\n O O13 1.0 0.5895750000000001 0.08460100000000005 0.864962 1.0000\n O O14 1.0 0.26015300000000013 0.15859900000000005 0.148266 1.0000\n O O15 1.0 0.624163 0.517007 0.640316 1.0000\n O O16 1.0 0.18865500000000007 0.18865500000000002 0.685215 1.0000\n O O17 1.0 0.739847 0.841401 0.851734 1.0000\n O O18 1.0 0.15859900000000005 0.2601530000000001 0.148266 1.0000\n O O19 1.0 0.410425 0.915399 0.135038 1.0000\n O O20 1.0 0.619433 0.3286519999999999 0.131486 1.0000\n O O21 1.0 0.3805669999999997 0.6713479999999997 0.868514 1.0000\n O O22 1.0 0.375837 0.48299299999999995 0.359684 1.0000\n O O23 1.0 0.3286519999999999 0.6194329999999999 0.131486 1.0000\n O O24 1.0 0.013673999999999884 0.4416289999999999 0.403436 1.0000\n O O25 1.0 0.5170070000000001 0.6241630000000002 0.640316 1.0000\n O O26 1.0 0.671348 0.380567 0.868514 1.0000\n O O27 1.0 0.564288 0.841243 0.390786 1.0000\n O O28 1.0 0.986326 0.558371 0.596564 1.0000\n I I1 1.0 0.9109986400000001 0.07191863999999999 0.46606352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff75ce57-35b4-469b-9493-bb74b285a657", "mp_id": "mp-1196873", "action_prompt": "Insert a Y atom in the line between atoms at indices 38 and 14, and the inserted atom must be 2.08 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er6Co8Ge26\n_chemical_formula_sum \"Er6 Co8 Ge26\"\n_cell_length_a 8.763719\n_cell_length_b 8.763719\n_cell_length_c 8.763719\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Er Er2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Er Er3 1.0 0.75 0.0 0.4999999999999999 1.0000\n Er Er4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Er Er5 1.0 0.4999999999999999 0.75 0.0 1.0000\n Er Er6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.75 0.25 0.75 1.0000\n Co Co2 1.0 0.25 0.75 0.25 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.75 0.75 1.0000\n Co Co6 1.0 0.75 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.75 0.75 0.75 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804858 0.347024 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.652976 0.4999999999999999 0.804858 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195142 0.652976 1.0000\n Ge Ge6 1.0 0.195142 0.652976 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.347024 0.4999999999999999 0.195142 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804858 0.347024 1.0000\n Ge Ge9 1.0 0.804858 0.652976 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.652976 0.4999999999999999 0.195142 1.0000\n Ge Ge11 1.0 0.195142 0.347024 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.347024 0.4999999999999999 0.804858 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804858 0.652976 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195142 0.347024 1.0000\n Ge Ge15 1.0 0.304858 0.0 0.847024 1.0000\n Ge Ge16 1.0 0.152976 0.304858 0.0 1.0000\n Ge Ge17 1.0 0.0 0.152976 0.695142 1.0000\n Ge Ge18 1.0 0.695142 0.0 0.152976 1.0000\n Ge Ge19 1.0 0.847024 0.695142 0.0 1.0000\n Ge Ge20 1.0 0.0 0.847024 0.304858 1.0000\n Ge Ge21 1.0 0.304858 0.0 0.152976 1.0000\n Ge Ge22 1.0 0.152976 0.695142 0.0 1.0000\n Ge Ge23 1.0 0.695142 0.0 0.847024 1.0000\n Ge Ge24 1.0 0.847024 0.304858 0.0 1.0000\n Ge Ge25 1.0 0.0 0.152976 0.304858 1.0000\n Ge Ge26 1.0 0.0 0.847024 0.695142 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er6Co8Ge26Y\n_chemical_formula_sum \"Er6 Co8 Ge26 Y1\"\n_cell_length_a 8.763719\n_cell_length_b 8.763719\n_cell_length_c 8.763719\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Er Er2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Er Er3 1.0 0.75 0.0 0.4999999999999999 1.0000\n Er Er4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Er Er5 1.0 0.4999999999999999 0.75 0.0 1.0000\n Er Er6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.75 0.25 0.75 1.0000\n Co Co2 1.0 0.25 0.75 0.25 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.75 0.75 1.0000\n Co Co6 1.0 0.75 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.75 0.75 0.75 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804858 0.347024 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.652976 0.4999999999999999 0.804858 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195142 0.652976 1.0000\n Ge Ge6 1.0 0.195142 0.652976 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.347024 0.4999999999999999 0.195142 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804858 0.347024 1.0000\n Ge Ge9 1.0 0.804858 0.652976 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.652976 0.4999999999999999 0.195142 1.0000\n Ge Ge11 1.0 0.195142 0.347024 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.347024 0.4999999999999999 0.804858 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804858 0.652976 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195142 0.347024 1.0000\n Ge Ge15 1.0 0.304858 0.0 0.847024 1.0000\n Ge Ge16 1.0 0.152976 0.304858 0.0 1.0000\n Ge Ge17 1.0 0.0 0.152976 0.695142 1.0000\n Ge Ge18 1.0 0.695142 0.0 0.152976 1.0000\n Ge Ge19 1.0 0.847024 0.695142 0.0 1.0000\n Ge Ge20 1.0 0.0 0.847024 0.304858 1.0000\n Ge Ge21 1.0 0.304858 0.0 0.152976 1.0000\n Ge Ge22 1.0 0.152976 0.695142 0.0 1.0000\n Ge Ge23 1.0 0.695142 0.0 0.847024 1.0000\n Ge Ge24 1.0 0.847024 0.304858 0.0 1.0000\n Ge Ge25 1.0 0.0 0.152976 0.304858 1.0000\n Ge Ge26 1.0 0.0 0.847024 0.695142 1.0000\n Y Y1 1.0 0.18599999999999994 0.282068928 0.37745082399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "907b5271-1d47-4a2b-8b63-1f306ba3179c", "mp_id": "mp-2231769", "action_prompt": "Insert a U atom in the line between atoms at indices 12 and 2, and the inserted atom must be 4.58 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Se4O12\n_chemical_formula_sum \"Mg1 Mn2 Se4 O12\"\n_cell_length_a 5.44462449\n_cell_length_b 6.89465889\n_cell_length_c 7.89161823\n_cell_angle_alpha 88.69789064999999\n_cell_angle_beta 93.2494109\n_cell_angle_gamma 83.75586802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5445674 0.27871530000000017 0.84757127 1.0000\n Mn Mn1 1.0 0.52920101 0.5146875800000001 0.48216148999999986 1.0000\n Mn Mn2 1.0 0.9981843599999999 0.99785131 0.99611774 1.0000\n Se Se1 1.0 0.50583426 0.17181535000000003 0.2001408899999999 1.0000\n Se Se2 1.0 0.9938832600000002 0.6817132200000002 0.30339503 1.0000\n Se Se3 1.0 0.02284499999999998 0.3399731300000001 0.68196117 1.0000\n Se Se4 1.0 0.48508784999999993 0.8003647800000004 0.8019861199999997 1.0000\n O O1 1.0 0.55937945 0.5492640000000001 0.74172604 1.0000\n O O2 1.0 0.8823720199999999 0.14232762 0.77606467 1.0000\n O O3 1.0 0.4303950499999999 0.40605679 0.2654086299999998 1.0000\n O O4 1.0 0.06664744999999997 0.9087662000000003 0.22871175 1.0000\n O O5 1.0 0.21281864000000003 0.77796057 0.8992114 1.0000\n O O6 1.0 0.3084298 0.22963582000000013 0.63941033 1.0000\n O O7 1.0 0.20969844999999995 0.6602295200000003 0.48299672 1.0000\n O O8 1.0 0.30384952 0.18658722000000003 0.01827706 1.0000\n O O9 1.0 0.8420495300000002 0.33946889000000013 0.4926908 1.0000\n O O10 1.0 0.69122512 0.8183763800000003 0.96887599 1.0000\n O O11 1.0 0.7312938 0.74621238 0.40614537 1.0000\n O O12 1.0 0.75723802 0.21851393000000008 0.07964752 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Se4O12U\n_chemical_formula_sum \"Mg1 Mn2 Se4 O12 U1\"\n_cell_length_a 5.44462449\n_cell_length_b 6.89465889\n_cell_length_c 7.89161823\n_cell_angle_alpha 88.69789064999999\n_cell_angle_beta 93.2494109\n_cell_angle_gamma 83.75586802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5445674 0.27871530000000017 0.84757127 1.0000\n Mn Mn1 1.0 0.52920101 0.5146875800000001 0.48216148999999986 1.0000\n Mn Mn2 1.0 0.9981843599999999 0.99785131 0.99611774 1.0000\n Se Se1 1.0 0.50583426 0.17181535000000003 0.2001408899999999 1.0000\n Se Se2 1.0 0.9938832600000002 0.6817132200000002 0.30339503 1.0000\n Se Se3 1.0 0.02284499999999998 0.3399731300000001 0.68196117 1.0000\n Se Se4 1.0 0.48508784999999993 0.8003647800000004 0.8019861199999997 1.0000\n O O1 1.0 0.55937945 0.5492640000000001 0.74172604 1.0000\n O O2 1.0 0.8823720199999999 0.14232762 0.77606467 1.0000\n O O3 1.0 0.4303950499999999 0.40605679 0.2654086299999998 1.0000\n O O4 1.0 0.06664744999999997 0.9087662000000003 0.22871175 1.0000\n O O5 1.0 0.21281864000000003 0.77796057 0.8992114 1.0000\n O O6 1.0 0.3084298 0.22963582000000013 0.63941033 1.0000\n O O7 1.0 0.20969844999999995 0.6602295200000003 0.48299672 1.0000\n O O8 1.0 0.30384952 0.18658722000000003 0.01827706 1.0000\n O O9 1.0 0.8420495300000002 0.33946889000000013 0.4926908 1.0000\n O O10 1.0 0.69122512 0.8183763800000003 0.96887599 1.0000\n O O11 1.0 0.7312938 0.74621238 0.40614537 1.0000\n O O12 1.0 0.75723802 0.21851393000000008 0.07964752 1.0000\n U U1 1.0 0.7388366454399999 0.7090022857600001 0.8619957538399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "acf208fa-5ac4-4d56-99b9-bec224681af2", "mp_id": "mp-1209619", "action_prompt": "Insert a Np atom in the line between atoms at indices 6 and 2, and the inserted atom must be 2.11 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3BiF6\n_chemical_formula_sum \"Rb3 Bi1 F6\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3BiF6Np\n_chemical_formula_sum \"Rb3 Bi1 F6 Np1\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n Np Np1 1.0 0.539332664 0.6451991709999998 0.534058369 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8333b70b-a5c3-4873-bbec-eea427b489c3", "mp_id": "mp-780652", "action_prompt": "Insert a Ag atom in the line between atoms at indices 62 and 37, and the inserted atom must be 4.25 angstrom from atom at 62 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6P16O58\n_chemical_formula_sum \"Li8 V6 P16 O58\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6P16O58Ag\n_chemical_formula_sum \"Li8 V6 P16 O58 Ag1\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n Ag Ag1 1.0 0.7485876949999999 0.5825577599999999 0.8287414999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f48b17c3-41d8-425b-a6d7-00a884e456d3", "mp_id": "mp-17986", "action_prompt": "Insert a W atom in the line between atoms at indices 15 and 23, and the inserted atom must be 1.51 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Tl8O12\n_chemical_formula_sum \"Ti4 Tl8 O12\"\n_cell_length_a 3.82186766\n_cell_length_b 9.74164138\n_cell_length_c 12.57036186\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.75 0.46894661 0.90328906 1.0000\n Ti Ti2 1.0 0.25 0.96894661 0.59671094 1.0000\n Ti Ti3 1.0 0.25 0.53105339 0.09671093999999998 1.0000\n Ti Ti4 1.0 0.75 0.03105339 0.40328905999999987 1.0000\n Tl Tl1 1.0 0.25 0.7341099600000001 0.3461867599999999 1.0000\n Tl Tl2 1.0 0.25 0.76589004 0.84618676 1.0000\n Tl Tl3 1.0 0.75 0.23410996 0.15381324 1.0000\n Tl Tl4 1.0 0.75 0.26589004 0.65381324 1.0000\n Tl Tl5 1.0 0.25 0.35839001 0.39728706 1.0000\n Tl Tl6 1.0 0.75 0.64160999 0.60271294 1.0000\n Tl Tl7 1.0 0.75 0.85839001 0.10271294 1.0000\n Tl Tl8 1.0 0.25 0.14160999 0.89728706 1.0000\n O O1 1.0 0.25 0.027737890000000005 0.442491 1.0000\n O O2 1.0 0.75 0.97226211 0.557509 1.0000\n O O3 1.0 0.75 0.52773789 0.057509 1.0000\n O O4 1.0 0.25 0.47226210999999996 0.9424909999999999 1.0000\n O O5 1.0 0.25 0.40057336 0.19762737999999996 1.0000\n O O6 1.0 0.75 0.59942664 0.8023726199999999 1.0000\n O O7 1.0 0.75 0.90057336 0.30237262 1.0000\n O O8 1.0 0.75 0.29745053 0.8463320599999999 1.0000\n O O9 1.0 0.75 0.20254947 0.34633206 1.0000\n O O10 1.0 0.25 0.79745053 0.65366794 1.0000\n O O11 1.0 0.25 0.70254947 0.15366794 1.0000\n O O12 1.0 0.25 0.09942664 0.69762738 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Tl8O12W\n_chemical_formula_sum \"Ti4 Tl8 O12 W1\"\n_cell_length_a 3.82186766\n_cell_length_b 9.74164138\n_cell_length_c 12.57036186\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.75 0.46894661 0.90328906 1.0000\n Ti Ti2 1.0 0.25 0.96894661 0.59671094 1.0000\n Ti Ti3 1.0 0.25 0.53105339 0.09671093999999998 1.0000\n Ti Ti4 1.0 0.75 0.03105339 0.40328905999999987 1.0000\n Tl Tl1 1.0 0.25 0.7341099600000001 0.3461867599999999 1.0000\n Tl Tl2 1.0 0.25 0.76589004 0.84618676 1.0000\n Tl Tl3 1.0 0.75 0.23410996 0.15381324 1.0000\n Tl Tl4 1.0 0.75 0.26589004 0.65381324 1.0000\n Tl Tl5 1.0 0.25 0.35839001 0.39728706 1.0000\n Tl Tl6 1.0 0.75 0.64160999 0.60271294 1.0000\n Tl Tl7 1.0 0.75 0.85839001 0.10271294 1.0000\n Tl Tl8 1.0 0.25 0.14160999 0.89728706 1.0000\n O O1 1.0 0.25 0.027737890000000005 0.442491 1.0000\n O O2 1.0 0.75 0.97226211 0.557509 1.0000\n O O3 1.0 0.75 0.52773789 0.057509 1.0000\n O O4 1.0 0.25 0.47226210999999996 0.9424909999999999 1.0000\n O O5 1.0 0.25 0.40057336 0.19762737999999996 1.0000\n O O6 1.0 0.75 0.59942664 0.8023726199999999 1.0000\n O O7 1.0 0.75 0.90057336 0.30237262 1.0000\n O O8 1.0 0.75 0.29745053 0.8463320599999999 1.0000\n O O9 1.0 0.75 0.20254947 0.34633206 1.0000\n O O10 1.0 0.25 0.79745053 0.65366794 1.0000\n O O11 1.0 0.25 0.70254947 0.15366794 1.0000\n O O12 1.0 0.25 0.09942664 0.69762738 1.0000\n W W1 1.0 0.25 0.35370043054 0.8646243688399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f82b500b-4b5e-42cd-8585-fcc9bd9c9a54", "mp_id": "mp-759739", "action_prompt": "Insert a La atom in the line between atoms at indices 5 and 15, and the inserted atom must be 3.19 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O3F15\n_chemical_formula_sum \"V6 O3 F15\"\n_cell_length_a 8.44599678\n_cell_length_b 8.44599678\n_cell_length_c 4.56238\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.324181 0.330707 0.234742 1.0000\n V V2 1.0 0.006525999999999991 0.330707 0.765258 1.0000\n V V3 1.0 0.669293 0.675819 0.765258 1.0000\n V V4 1.0 0.006525999999999965 0.675819 0.234742 1.0000\n V V5 1.0 0.669293 0.993474 0.234742 1.0000\n V V6 1.0 0.324181 0.993474 0.765258 1.0000\n O O1 1.0 0.127926 0.255853 0.0 1.0000\n O O2 1.0 0.7441470000000001 0.8720740000000001 0.0 1.0000\n O O3 1.0 0.1279260000000001 0.8720740000000001 0.0 1.0000\n F F1 1.0 0.8818810000000004 0.118119 0.4999999999999999 1.0000\n F F2 1.0 0.541313 0.082625 0.4999999999999999 1.0000\n F F3 1.0 0.7843970000000003 0.215603 0.0 1.0000\n F F4 1.0 0.917375 0.458687 0.4999999999999999 1.0000\n F F5 1.0 0.23623799999999998 0.118119 0.4999999999999999 1.0000\n F F6 1.0 0.431207 0.215603 0.0 1.0000\n F F7 1.0 0.7843970000000003 0.568793 0.0 1.0000\n F F8 1.0 0.541313 0.458687 0.4999999999999999 1.0000\n F F9 1.0 0.8818810000000004 0.763762 0.4999999999999999 1.0000\n F F10 1.0 0.216297 0.432595 0.4999999999999999 1.0000\n F F11 1.0 0.4516140000000002 0.548386 0.0 1.0000\n F F12 1.0 0.096771 0.548386 0.0 1.0000\n F F13 1.0 0.567405 0.783703 0.4999999999999999 1.0000\n F F14 1.0 0.216297 0.783703 0.4999999999999999 1.0000\n F F15 1.0 0.4516140000000002 0.903229 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O3F15La\n_chemical_formula_sum \"V6 O3 F15 La1\"\n_cell_length_a 8.44599678\n_cell_length_b 8.44599678\n_cell_length_c 4.56238\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.324181 0.330707 0.234742 1.0000\n V V2 1.0 0.006525999999999991 0.330707 0.765258 1.0000\n V V3 1.0 0.669293 0.675819 0.765258 1.0000\n V V4 1.0 0.006525999999999965 0.675819 0.234742 1.0000\n V V5 1.0 0.669293 0.993474 0.234742 1.0000\n V V6 1.0 0.324181 0.993474 0.765258 1.0000\n O O1 1.0 0.127926 0.255853 0.0 1.0000\n O O2 1.0 0.7441470000000001 0.8720740000000001 0.0 1.0000\n O O3 1.0 0.1279260000000001 0.8720740000000001 0.0 1.0000\n F F1 1.0 0.8818810000000004 0.118119 0.4999999999999999 1.0000\n F F2 1.0 0.541313 0.082625 0.4999999999999999 1.0000\n F F3 1.0 0.7843970000000003 0.215603 0.0 1.0000\n F F4 1.0 0.917375 0.458687 0.4999999999999999 1.0000\n F F5 1.0 0.23623799999999998 0.118119 0.4999999999999999 1.0000\n F F6 1.0 0.431207 0.215603 0.0 1.0000\n F F7 1.0 0.7843970000000003 0.568793 0.0 1.0000\n F F8 1.0 0.541313 0.458687 0.4999999999999999 1.0000\n F F9 1.0 0.8818810000000004 0.763762 0.4999999999999999 1.0000\n F F10 1.0 0.216297 0.432595 0.4999999999999999 1.0000\n F F11 1.0 0.4516140000000002 0.548386 0.0 1.0000\n F F12 1.0 0.096771 0.548386 0.0 1.0000\n F F13 1.0 0.567405 0.783703 0.4999999999999999 1.0000\n F F14 1.0 0.216297 0.783703 0.4999999999999999 1.0000\n F F15 1.0 0.4516140000000002 0.903229 0.0 1.0000\n La La1 1.0 0.5234545280000001 0.809587127 0.433901286 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01372689-2cd4-47ec-9581-27b9fe80a078", "mp_id": "mp-1198663", "action_prompt": "Insert a Na atom in the line between atoms at indices 26 and 18, and the inserted atom must be 1.07 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Li4H24N12\n_chemical_formula_sum \"K8 Li4 H24 N12\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Li4H24N12Na\n_chemical_formula_sum \"K8 Li4 H24 N12 Na1\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n Na Na1 1.0 0.7019594020000001 0.7843815890000001 0.173096643 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02eb7583-ea42-4e75-a6c2-54ce57728cfb", "mp_id": "mp-985591", "action_prompt": "Insert a U atom in the line between atoms at indices 2 and 0, and the inserted atom must be 1.25 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6PS5Br\n_chemical_formula_sum \"Li6 P1 S5 Br1\"\n_cell_length_a 7.28689094\n_cell_length_b 7.286890940000001\n_cell_length_c 7.286890939999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.523239 0.9767609999999998 0.523239 1.0000\n Li Li2 1.0 0.9767610000000001 0.5232389999999999 0.9767609999999999 1.0000\n Li Li3 1.0 0.5232390000000002 0.5232389999999999 0.9767609999999999 1.0000\n Li Li4 1.0 0.9767609999999999 0.9767609999999998 0.523239 1.0000\n Li Li5 1.0 0.9767610000000001 0.5232389999999999 0.523239 1.0000\n Li Li6 1.0 0.5232389999999999 0.9767609999999999 0.9767609999999999 1.0000\n P P1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n S S1 1.0 0.38484700000000005 0.845459 0.38484699999999994 1.0000\n S S2 1.0 0.8454590000000002 0.384847 0.38484699999999994 1.0000\n S S3 1.0 0.38484700000000005 0.384847 0.38484699999999994 1.0000\n S S4 1.0 0.38484700000000005 0.384847 0.8454589999999996 1.0000\n S S5 1.0 0.7500000000000004 0.7499999999999999 0.7499999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6PS5BrU\n_chemical_formula_sum \"Li6 P1 S5 Br1 U1\"\n_cell_length_a 7.28689094\n_cell_length_b 7.286890940000001\n_cell_length_c 7.286890939999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.523239 0.9767609999999998 0.523239 1.0000\n Li Li2 1.0 0.9767610000000001 0.5232389999999999 0.9767609999999999 1.0000\n Li Li3 1.0 0.5232390000000002 0.5232389999999999 0.9767609999999999 1.0000\n Li Li4 1.0 0.9767609999999999 0.9767609999999998 0.523239 1.0000\n Li Li5 1.0 0.9767610000000001 0.5232389999999999 0.523239 1.0000\n Li Li6 1.0 0.5232389999999999 0.9767609999999999 0.9767609999999999 1.0000\n P P1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n S S1 1.0 0.38484700000000005 0.845459 0.38484699999999994 1.0000\n S S2 1.0 0.8454590000000002 0.384847 0.38484699999999994 1.0000\n S S3 1.0 0.38484700000000005 0.384847 0.38484699999999994 1.0000\n S S4 1.0 0.38484700000000005 0.384847 0.8454589999999996 1.0000\n S S5 1.0 0.7500000000000004 0.7499999999999999 0.7499999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.5232390000000002 0.6942167939999999 0.8057832059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1801b13-40a7-4d1a-9bd5-b54a12e15705", "mp_id": "mp-753615", "action_prompt": "Insert a In atom in the line between atoms at indices 1 and 7, and the inserted atom must be 2.28 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3O4F4\n_chemical_formula_sum \"Li3 Mn3 O4 F4\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3O4F4In\n_chemical_formula_sum \"Li3 Mn3 O4 F4 In1\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n In In1 1.0 0.769942337 0.5398856740000001 0.796811516 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8502d1c8-494d-4d4f-88ed-368f1d76ad4a", "mp_id": "mp-3887", "action_prompt": "Insert a Os atom in the line between atoms at indices 43 and 30, and the inserted atom must be 1.06 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Ga8N16\n_chemical_formula_sum \"Li24 Ga8 N16\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Ga8N16Os\n_chemical_formula_sum \"Li24 Ga8 N16 Os1\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n Os Os1 1.0 0.7425350282000001 0.7321278338599998 0.8486287059600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50b5eea0-9a7c-4dd0-b91a-1f458588e27c", "mp_id": "mp-17235", "action_prompt": "Insert a No atom in the line between atoms at indices 41 and 37, and the inserted atom must be 1.19 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm8Si8O28\n_chemical_formula_sum \"Sm8 Si8 O28\"\n_cell_length_a 5.40274745\n_cell_length_b 8.5571296\n_cell_length_c 12.89311893\n_cell_angle_alpha 90.5950217\n_cell_angle_beta 91.38861791\n_cell_angle_gamma 92.56657233\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25965562999999997 0.8955143 0.08637797 1.0000\n Sm Sm2 1.0 0.7403443699999999 0.10448570000000001 0.9136220300000002 1.0000\n Sm Sm3 1.0 0.7643184299999999 0.70459393 0.26380784 1.0000\n Sm Sm4 1.0 0.23568157 0.29540607 0.7361921600000001 1.0000\n Sm Sm5 1.0 0.75367986 0.5973619499999997 0.59243897 1.0000\n Sm Sm6 1.0 0.24632014000000002 0.40263804999999997 0.4075610300000001 1.0000\n Sm Sm7 1.0 0.22739967999999994 0.8237877 0.76841157 1.0000\n Sm Sm8 1.0 0.77260032 0.17621229999999993 0.23158843 1.0000\n Si Si1 1.0 0.7828950399999998 0.49438931999999997 0.82130061 1.0000\n Si Si2 1.0 0.21710495999999999 0.50561068 0.17869939 1.0000\n Si Si3 1.0 0.20911383 0.7562837799999996 0.48138638 1.0000\n Si Si4 1.0 0.7908861699999998 0.24371621999999998 0.51861362 1.0000\n Si Si5 1.0 0.70749759 0.75366749 0.9730334 1.0000\n Si Si6 1.0 0.29250241 0.24633250999999998 0.0269666 1.0000\n Si Si7 1.0 0.29035598 0.003016829999999998 0.32010794 1.0000\n Si Si8 1.0 0.7096440199999999 0.99698317 0.67989206 1.0000\n O O1 1.0 0.70692533 0.5765700799999998 0.9290925200000002 1.0000\n O O2 1.0 0.29307467 0.42342991999999985 0.07090748 1.0000\n O O3 1.0 0.9644495099999999 0.8512363 0.94684012 1.0000\n O O4 1.0 0.03555048999999998 0.1487637 0.05315988 1.0000\n O O5 1.0 0.54666485 0.48652081999999996 0.74009931 1.0000\n O O6 1.0 0.45333514999999996 0.5134791799999997 0.25990069 1.0000\n O O7 1.0 0.4552339799999999 0.65650778 0.47004146 1.0000\n O O8 1.0 0.54476602 0.34349222 0.52995854 1.0000\n O O9 1.0 0.24363218 0.9308612999999997 0.4338231 1.0000\n O O10 1.0 0.7563678199999999 0.0691387 0.5661769 1.0000\n O O11 1.0 0.10988268999999998 0.76933003 0.59774687 1.0000\n O O12 1.0 0.8901173099999999 0.23066997 0.40225313 1.0000\n O O13 1.0 0.88831652 0.3238645199999999 0.8413769500000001 1.0000\n O O14 1.0 0.11168348 0.67613548 0.15862305 1.0000\n O O15 1.0 0.63593199 0.75963759 0.09340063000000003 1.0000\n O O16 1.0 0.36406801 0.24036241 0.90659937 1.0000\n O O17 1.0 0.0083566 0.35395813 0.58085475 1.0000\n O O18 1.0 0.9916433999999998 0.64604187 0.41914525000000014 1.0000\n O O19 1.0 0.51260954 0.14241856 0.08055058 1.0000\n O O20 1.0 0.48739045999999997 0.85758144 0.91944942 1.0000\n O O21 1.0 0.48846971 0.08244994999999998 0.73920665 1.0000\n O O22 1.0 0.51153029 0.9175500499999997 0.26079335 1.0000\n O O23 1.0 0.61779482 0.8147543899999997 0.67995794 1.0000\n O O24 1.0 0.3822051799999999 0.18524561 0.3200420600000001 1.0000\n O O25 1.0 0.9609237699999997 0.030246709999999996 0.7530116100000002 1.0000\n O O26 1.0 0.03907623 0.96975329 0.24698839 1.0000\n O O27 1.0 0.9932613099999998 0.41234343 0.23700288 1.0000\n O O28 1.0 0.006738690000000007 0.58765657 0.7629971200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm8Si8O28No\n_chemical_formula_sum \"Sm8 Si8 O28 No1\"\n_cell_length_a 5.40274745\n_cell_length_b 8.5571296\n_cell_length_c 12.89311893\n_cell_angle_alpha 90.5950217\n_cell_angle_beta 91.38861791\n_cell_angle_gamma 92.56657233\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25965562999999997 0.8955143 0.08637797 1.0000\n Sm Sm2 1.0 0.7403443699999999 0.10448570000000001 0.9136220300000002 1.0000\n Sm Sm3 1.0 0.7643184299999999 0.70459393 0.26380784 1.0000\n Sm Sm4 1.0 0.23568157 0.29540607 0.7361921600000001 1.0000\n Sm Sm5 1.0 0.75367986 0.5973619499999997 0.59243897 1.0000\n Sm Sm6 1.0 0.24632014000000002 0.40263804999999997 0.4075610300000001 1.0000\n Sm Sm7 1.0 0.22739967999999994 0.8237877 0.76841157 1.0000\n Sm Sm8 1.0 0.77260032 0.17621229999999993 0.23158843 1.0000\n Si Si1 1.0 0.7828950399999998 0.49438931999999997 0.82130061 1.0000\n Si Si2 1.0 0.21710495999999999 0.50561068 0.17869939 1.0000\n Si Si3 1.0 0.20911383 0.7562837799999996 0.48138638 1.0000\n Si Si4 1.0 0.7908861699999998 0.24371621999999998 0.51861362 1.0000\n Si Si5 1.0 0.70749759 0.75366749 0.9730334 1.0000\n Si Si6 1.0 0.29250241 0.24633250999999998 0.0269666 1.0000\n Si Si7 1.0 0.29035598 0.003016829999999998 0.32010794 1.0000\n Si Si8 1.0 0.7096440199999999 0.99698317 0.67989206 1.0000\n O O1 1.0 0.70692533 0.5765700799999998 0.9290925200000002 1.0000\n O O2 1.0 0.29307467 0.42342991999999985 0.07090748 1.0000\n O O3 1.0 0.9644495099999999 0.8512363 0.94684012 1.0000\n O O4 1.0 0.03555048999999998 0.1487637 0.05315988 1.0000\n O O5 1.0 0.54666485 0.48652081999999996 0.74009931 1.0000\n O O6 1.0 0.45333514999999996 0.5134791799999997 0.25990069 1.0000\n O O7 1.0 0.4552339799999999 0.65650778 0.47004146 1.0000\n O O8 1.0 0.54476602 0.34349222 0.52995854 1.0000\n O O9 1.0 0.24363218 0.9308612999999997 0.4338231 1.0000\n O O10 1.0 0.7563678199999999 0.0691387 0.5661769 1.0000\n O O11 1.0 0.10988268999999998 0.76933003 0.59774687 1.0000\n O O12 1.0 0.8901173099999999 0.23066997 0.40225313 1.0000\n O O13 1.0 0.88831652 0.3238645199999999 0.8413769500000001 1.0000\n O O14 1.0 0.11168348 0.67613548 0.15862305 1.0000\n O O15 1.0 0.63593199 0.75963759 0.09340063000000003 1.0000\n O O16 1.0 0.36406801 0.24036241 0.90659937 1.0000\n O O17 1.0 0.0083566 0.35395813 0.58085475 1.0000\n O O18 1.0 0.9916433999999998 0.64604187 0.41914525000000014 1.0000\n O O19 1.0 0.51260954 0.14241856 0.08055058 1.0000\n O O20 1.0 0.48739045999999997 0.85758144 0.91944942 1.0000\n O O21 1.0 0.48846971 0.08244994999999998 0.73920665 1.0000\n O O22 1.0 0.51153029 0.9175500499999997 0.26079335 1.0000\n O O23 1.0 0.61779482 0.8147543899999997 0.67995794 1.0000\n O O24 1.0 0.3822051799999999 0.18524561 0.3200420600000001 1.0000\n O O25 1.0 0.9609237699999997 0.030246709999999996 0.7530116100000002 1.0000\n O O26 1.0 0.03907623 0.96975329 0.24698839 1.0000\n O O27 1.0 0.9932613099999998 0.41234343 0.23700288 1.0000\n O O28 1.0 0.006738690000000007 0.58765657 0.7629971200000002 1.0000\n No No1 1.0 0.25451528136 0.9459486125599998 0.25328345176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7fd8d63-b213-499f-9749-8cc52d89df9e", "mp_id": "mp-1213955", "action_prompt": "Insert a Na atom in the line between atoms at indices 25 and 3, and the inserted atom must be 3.13 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4N4O20\n_chemical_formula_sum \"Cd4 N4 O20\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4N4O20Na\n_chemical_formula_sum \"Cd4 N4 O20 Na1\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n Na Na1 1.0 0.27952630900000003 0.10715692300000003 0.8073856049999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4dee5ee2-5107-46b3-9431-bbc8850df71c", "mp_id": "mp-1201551", "action_prompt": "Insert a Ge atom in the line between atoms at indices 68 and 55, and the inserted atom must be 6.73 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Sb8H36S14N12\n_chemical_formula_sum \"Zn2 Sb8 H36 S14 N12\"\n_cell_length_a 7.313892\n_cell_length_b 12.110583669999999\n_cell_length_c 13.059800959999999\n_cell_angle_alpha 103.33840632000002\n_cell_angle_beta 90.13459461\n_cell_angle_gamma 99.81701853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.3272990000000002 0.256443 0.151764 1.0000\n Zn Zn2 1.0 0.672701 0.743557 0.8482360000000001 1.0000\n Sb Sb1 1.0 0.2411870000000001 0.979644 0.502009 1.0000\n Sb Sb2 1.0 0.758813 0.020356000000000006 0.497991 1.0000\n Sb Sb3 1.0 0.214702 0.799677 0.220685 1.0000\n Sb Sb4 1.0 0.7852980000000004 0.20032300000000006 0.7793150000000001 1.0000\n Sb Sb5 1.0 0.691124 0.725287 0.320443 1.0000\n Sb Sb6 1.0 0.308876 0.274713 0.679557 1.0000\n Sb Sb7 1.0 0.114207 0.619407 0.446339 1.0000\n Sb Sb8 1.0 0.885793 0.380593 0.553661 1.0000\n H H1 1.0 0.56407 0.431266 0.092004 1.0000\n H H2 1.0 0.43593 0.568734 0.907996 1.0000\n H H3 1.0 0.676694 0.39054400000000006 0.181585 1.0000\n H H4 1.0 0.32330600000000015 0.609456 0.818415 1.0000\n H H5 1.0 0.652913 0.312223 0.058489 1.0000\n H H6 1.0 0.347087 0.687777 0.941511 1.0000\n H H7 1.0 0.08874300000000004 0.065468 0.180598 1.0000\n H H8 1.0 0.9112570000000004 0.9345320000000004 0.819402 1.0000\n H H9 1.0 0.02777900000000002 0.17787100000000003 0.262397 1.0000\n H H10 1.0 0.9722210000000002 0.822129 0.7376030000000001 1.0000\n H H11 1.0 0.9700160000000003 0.148223 0.134284 1.0000\n H H12 1.0 0.029984000000000052 0.851777 0.865716 1.0000\n H H13 1.0 0.162679 0.143473 0.960549 1.0000\n H H14 1.0 0.837321 0.8565270000000001 0.03945100000000001 1.0000\n H H15 1.0 0.384618 0.187983 0.941399 1.0000\n H H16 1.0 0.615382 0.812017 0.058601 1.0000\n H H17 1.0 0.3223450000000001 0.07209500000000005 0.988563 1.0000\n H H18 1.0 0.677655 0.927905 0.011437 1.0000\n H H19 1.0 0.46973100000000007 0.348621 0.354531 1.0000\n H H20 1.0 0.530269 0.651379 0.645469 1.0000\n H H21 1.0 0.36909800000000015 0.445064 0.318088 1.0000\n H H22 1.0 0.630902 0.554936 0.681912 1.0000\n H H23 1.0 0.242581 0.337301 0.358222 1.0000\n H H24 1.0 0.7574190000000003 0.662699 0.641778 1.0000\n H H25 1.0 0.063993 0.327477 0.045312 1.0000\n H H26 1.0 0.9360070000000003 0.672523 0.954688 1.0000\n H H27 1.0 0.080593 0.410276 0.165855 1.0000\n H H28 1.0 0.9194070000000001 0.589724 0.834145 1.0000\n H H29 1.0 0.23325600000000007 0.439748 0.08121700000000001 1.0000\n H H30 1.0 0.7667440000000003 0.560252 0.918783 1.0000\n H H31 1.0 0.6156630000000002 0.139246 0.151833 1.0000\n H H32 1.0 0.38433700000000015 0.860754 0.8481670000000002 1.0000\n H H33 1.0 0.531717 0.147554 0.270603 1.0000\n H H34 1.0 0.46828300000000017 0.852446 0.7293970000000001 1.0000\n H H35 1.0 0.426031 0.051673 0.167761 1.0000\n H H36 1.0 0.5739690000000003 0.9483270000000001 0.8322390000000002 1.0000\n S S1 1.0 0.1943870000000001 0.8584930000000001 0.05983900000000001 1.0000\n S S2 1.0 0.8056130000000002 0.14150700000000005 0.9401610000000002 1.0000\n S S3 1.0 0.9649370000000002 0.783193 0.521819 1.0000\n S S4 1.0 0.03506300000000002 0.21680700000000006 0.4781810000000001 1.0000\n S S5 1.0 0.4423480000000002 0.6645780000000001 0.167487 1.0000\n S S6 1.0 0.5576520000000001 0.335422 0.832513 1.0000\n S S7 1.0 0.7791190000000001 0.92697 0.305935 1.0000\n S S8 1.0 0.22088100000000008 0.07303000000000005 0.694065 1.0000\n S S9 1.0 0.9321330000000003 0.642545 0.202517 1.0000\n S S10 1.0 0.06786700000000001 0.3574550000000001 0.797483 1.0000\n S S11 1.0 0.15080100000000007 0.547505 0.610913 1.0000\n S S12 1.0 0.849199 0.452495 0.3890870000000001 1.0000\n S S13 1.0 0.4698630000000001 0.8591550000000001 0.523148 1.0000\n S S14 1.0 0.530137 0.140845 0.47685200000000005 1.0000\n N N1 1.0 0.586398 0.36065100000000005 0.117066 1.0000\n N N2 1.0 0.4136020000000001 0.6393490000000001 0.882934 1.0000\n N N3 1.0 0.07276199999999998 0.14938699999999996 0.188197 1.0000\n N N4 1.0 0.9272380000000003 0.8506130000000001 0.811803 1.0000\n N N5 1.0 0.2958640000000001 0.15262800000000007 0.9908940000000003 1.0000\n N N6 1.0 0.704136 0.847372 0.009106 1.0000\n N N7 1.0 0.35483100000000023 0.35917400000000005 0.31523400000000007 1.0000\n N N8 1.0 0.6451690000000001 0.6408259999999999 0.684766 1.0000\n N N9 1.0 0.15637200000000004 0.372835 0.106001 1.0000\n N N10 1.0 0.843628 0.6271650000000001 0.8939990000000002 1.0000\n N N11 1.0 0.495832 0.134972 0.19219700000000003 1.0000\n N N12 1.0 0.504168 0.8650280000000001 0.807803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Sb8H36S14N12Ge\n_chemical_formula_sum \"Zn2 Sb8 H36 S14 N12 Ge1\"\n_cell_length_a 7.313892\n_cell_length_b 12.110583669999999\n_cell_length_c 13.059800959999999\n_cell_angle_alpha 103.33840632000002\n_cell_angle_beta 90.13459461\n_cell_angle_gamma 99.81701853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.3272990000000002 0.256443 0.151764 1.0000\n Zn Zn2 1.0 0.672701 0.743557 0.8482360000000001 1.0000\n Sb Sb1 1.0 0.2411870000000001 0.979644 0.502009 1.0000\n Sb Sb2 1.0 0.758813 0.020356000000000006 0.497991 1.0000\n Sb Sb3 1.0 0.214702 0.799677 0.220685 1.0000\n Sb Sb4 1.0 0.7852980000000004 0.20032300000000006 0.7793150000000001 1.0000\n Sb Sb5 1.0 0.691124 0.725287 0.320443 1.0000\n Sb Sb6 1.0 0.308876 0.274713 0.679557 1.0000\n Sb Sb7 1.0 0.114207 0.619407 0.446339 1.0000\n Sb Sb8 1.0 0.885793 0.380593 0.553661 1.0000\n H H1 1.0 0.56407 0.431266 0.092004 1.0000\n H H2 1.0 0.43593 0.568734 0.907996 1.0000\n H H3 1.0 0.676694 0.39054400000000006 0.181585 1.0000\n H H4 1.0 0.32330600000000015 0.609456 0.818415 1.0000\n H H5 1.0 0.652913 0.312223 0.058489 1.0000\n H H6 1.0 0.347087 0.687777 0.941511 1.0000\n H H7 1.0 0.08874300000000004 0.065468 0.180598 1.0000\n H H8 1.0 0.9112570000000004 0.9345320000000004 0.819402 1.0000\n H H9 1.0 0.02777900000000002 0.17787100000000003 0.262397 1.0000\n H H10 1.0 0.9722210000000002 0.822129 0.7376030000000001 1.0000\n H H11 1.0 0.9700160000000003 0.148223 0.134284 1.0000\n H H12 1.0 0.029984000000000052 0.851777 0.865716 1.0000\n H H13 1.0 0.162679 0.143473 0.960549 1.0000\n H H14 1.0 0.837321 0.8565270000000001 0.03945100000000001 1.0000\n H H15 1.0 0.384618 0.187983 0.941399 1.0000\n H H16 1.0 0.615382 0.812017 0.058601 1.0000\n H H17 1.0 0.3223450000000001 0.07209500000000005 0.988563 1.0000\n H H18 1.0 0.677655 0.927905 0.011437 1.0000\n H H19 1.0 0.46973100000000007 0.348621 0.354531 1.0000\n H H20 1.0 0.530269 0.651379 0.645469 1.0000\n H H21 1.0 0.36909800000000015 0.445064 0.318088 1.0000\n H H22 1.0 0.630902 0.554936 0.681912 1.0000\n H H23 1.0 0.242581 0.337301 0.358222 1.0000\n H H24 1.0 0.7574190000000003 0.662699 0.641778 1.0000\n H H25 1.0 0.063993 0.327477 0.045312 1.0000\n H H26 1.0 0.9360070000000003 0.672523 0.954688 1.0000\n H H27 1.0 0.080593 0.410276 0.165855 1.0000\n H H28 1.0 0.9194070000000001 0.589724 0.834145 1.0000\n H H29 1.0 0.23325600000000007 0.439748 0.08121700000000001 1.0000\n H H30 1.0 0.7667440000000003 0.560252 0.918783 1.0000\n H H31 1.0 0.6156630000000002 0.139246 0.151833 1.0000\n H H32 1.0 0.38433700000000015 0.860754 0.8481670000000002 1.0000\n H H33 1.0 0.531717 0.147554 0.270603 1.0000\n H H34 1.0 0.46828300000000017 0.852446 0.7293970000000001 1.0000\n H H35 1.0 0.426031 0.051673 0.167761 1.0000\n H H36 1.0 0.5739690000000003 0.9483270000000001 0.8322390000000002 1.0000\n S S1 1.0 0.1943870000000001 0.8584930000000001 0.05983900000000001 1.0000\n S S2 1.0 0.8056130000000002 0.14150700000000005 0.9401610000000002 1.0000\n S S3 1.0 0.9649370000000002 0.783193 0.521819 1.0000\n S S4 1.0 0.03506300000000002 0.21680700000000006 0.4781810000000001 1.0000\n S S5 1.0 0.4423480000000002 0.6645780000000001 0.167487 1.0000\n S S6 1.0 0.5576520000000001 0.335422 0.832513 1.0000\n S S7 1.0 0.7791190000000001 0.92697 0.305935 1.0000\n S S8 1.0 0.22088100000000008 0.07303000000000005 0.694065 1.0000\n S S9 1.0 0.9321330000000003 0.642545 0.202517 1.0000\n S S10 1.0 0.06786700000000001 0.3574550000000001 0.797483 1.0000\n S S11 1.0 0.15080100000000007 0.547505 0.610913 1.0000\n S S12 1.0 0.849199 0.452495 0.3890870000000001 1.0000\n S S13 1.0 0.4698630000000001 0.8591550000000001 0.523148 1.0000\n S S14 1.0 0.530137 0.140845 0.47685200000000005 1.0000\n N N1 1.0 0.586398 0.36065100000000005 0.117066 1.0000\n N N2 1.0 0.4136020000000001 0.6393490000000001 0.882934 1.0000\n N N3 1.0 0.07276199999999998 0.14938699999999996 0.188197 1.0000\n N N4 1.0 0.9272380000000003 0.8506130000000001 0.811803 1.0000\n N N5 1.0 0.2958640000000001 0.15262800000000007 0.9908940000000003 1.0000\n N N6 1.0 0.704136 0.847372 0.009106 1.0000\n N N7 1.0 0.35483100000000023 0.35917400000000005 0.31523400000000007 1.0000\n N N8 1.0 0.6451690000000001 0.6408259999999999 0.684766 1.0000\n N N9 1.0 0.15637200000000004 0.372835 0.106001 1.0000\n N N10 1.0 0.843628 0.6271650000000001 0.8939990000000002 1.0000\n N N11 1.0 0.495832 0.134972 0.19219700000000003 1.0000\n N N12 1.0 0.504168 0.8650280000000001 0.807803 1.0000\n Ge Ge1 1.0 0.09087830000000004 0.3614538000000001 0.61769768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81d94763-484a-440d-8040-a7d3ca0ce35a", "mp_id": "mp-1522623", "action_prompt": "Insert a Tc atom in the line between atoms at indices 5 and 6, and the inserted atom must be 1.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaNi4O12\n_chemical_formula_sum \"Ba1 Ca1 Ni4 O12\"\n_cell_length_a 5.53109635\n_cell_length_b 5.53109635\n_cell_length_c 7.7504093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.74823715 1.0000\n Ni Ni2 1.0 0.0 0.4999999999999999 0.25176285 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.74823715 1.0000\n Ni Ni4 1.0 0.4999999999999999 0.0 0.25176285 1.0000\n O O1 1.0 0.23644968 0.23644968 0.7326699599999997 1.0000\n O O2 1.0 0.23644968 0.23644968 0.26733004 1.0000\n O O3 1.0 0.7635503199999999 0.7635503199999999 0.7326699599999997 1.0000\n O O4 1.0 0.7635503199999999 0.7635503199999999 0.26733004 1.0000\n O O5 1.0 0.7635503199999999 0.23644968 0.7326699599999997 1.0000\n O O6 1.0 0.7635503199999999 0.23644968 0.26733004 1.0000\n O O7 1.0 0.23644968 0.7635503199999999 0.26733004 1.0000\n O O8 1.0 0.23644968 0.7635503199999999 0.7326699599999997 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaNi4O12Tc\n_chemical_formula_sum \"Ba1 Ca1 Ni4 O12 Tc1\"\n_cell_length_a 5.53109635\n_cell_length_b 5.53109635\n_cell_length_c 7.7504093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.74823715 1.0000\n Ni Ni2 1.0 0.0 0.4999999999999999 0.25176285 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.74823715 1.0000\n Ni Ni4 1.0 0.4999999999999999 0.0 0.25176285 1.0000\n O O1 1.0 0.23644968 0.23644968 0.7326699599999997 1.0000\n O O2 1.0 0.23644968 0.23644968 0.26733004 1.0000\n O O3 1.0 0.7635503199999999 0.7635503199999999 0.7326699599999997 1.0000\n O O4 1.0 0.7635503199999999 0.7635503199999999 0.26733004 1.0000\n O O5 1.0 0.7635503199999999 0.23644968 0.7326699599999997 1.0000\n O O6 1.0 0.7635503199999999 0.23644968 0.26733004 1.0000\n O O7 1.0 0.23644968 0.7635503199999999 0.26733004 1.0000\n O O8 1.0 0.23644968 0.7635503199999999 0.7326699599999997 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n Tc Tc1 1.0 0.39220791911999997 0.09670791912 0.44845385798999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d06b7533-0618-467b-aec9-2ded3dd46522", "mp_id": "mp-559041", "action_prompt": "Insert a Ac atom in the line between atoms at indices 9 and 6, and the inserted atom must be 1.03 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4Ac\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4 Ac1\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n Ac Ac1 1.0 0.33924995199999997 0.21890952000000002 0.10921712400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bb3d329-60b6-4b0f-a670-1f7e1d094c88", "mp_id": "mp-11677", "action_prompt": "Insert a Sc atom in the line between atoms at indices 6 and 16, and the inserted atom must be 2.53 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Si4As8\n_chemical_formula_sum \"Sr6 Si4 As8\"\n_cell_length_a 7.41288523\n_cell_length_b 8.18057683\n_cell_length_c 9.634138079999998\n_cell_angle_alpha 107.99968487\n_cell_angle_beta 104.90105808\n_cell_angle_gamma 107.46005473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.6916042 0.9415167000000003 0.88304948 1.0000\n Sr Sr2 1.0 0.30839580000000005 0.05848330000000002 0.11695052 1.0000\n Sr Sr3 1.0 0.8152241800000005 0.5653419200000004 0.1305216 1.0000\n Sr Sr4 1.0 0.1847758200000002 0.43465808000000017 0.8694784 1.0000\n Sr Sr5 1.0 0.0636775400000001 0.8135970600000003 0.62727896 1.0000\n Sr Sr6 1.0 0.93632246 0.18640294 0.37272104 1.0000\n Si Si1 1.0 0.6278085400000002 0.47155926000000015 0.64155301 1.0000\n Si Si2 1.0 0.5140462900000001 0.17003077000000016 0.64167476 1.0000\n Si Si3 1.0 0.3721914600000001 0.5284407399999999 0.35844698999999985 1.0000\n Si Si4 1.0 0.48595371000000026 0.8299692300000003 0.35832524 1.0000\n As As1 1.0 0.6606381699999999 0.44417148000000006 0.39432586999999986 1.0000\n As As2 1.0 0.23371851999999996 0.9507227099999999 0.39452058999999984 1.0000\n As As3 1.0 0.44101674 0.18830734999999996 0.86612058 1.0000\n As As4 1.0 0.92514758 0.67751294 0.86589017 1.0000\n As As5 1.0 0.55898326 0.81169265 0.13387942 1.0000\n As As6 1.0 0.07485242000000004 0.32248706 0.13410983 1.0000\n As As7 1.0 0.7662814800000002 0.04927728999999991 0.6054794099999997 1.0000\n As As8 1.0 0.3393618300000002 0.5558285200000004 0.60567413 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Si4As8Sc\n_chemical_formula_sum \"Sr6 Si4 As8 Sc1\"\n_cell_length_a 7.41288523\n_cell_length_b 8.18057683\n_cell_length_c 9.634138079999998\n_cell_angle_alpha 107.99968487\n_cell_angle_beta 104.90105808\n_cell_angle_gamma 107.46005473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.6916042 0.9415167000000003 0.88304948 1.0000\n Sr Sr2 1.0 0.30839580000000005 0.05848330000000002 0.11695052 1.0000\n Sr Sr3 1.0 0.8152241800000005 0.5653419200000004 0.1305216 1.0000\n Sr Sr4 1.0 0.1847758200000002 0.43465808000000017 0.8694784 1.0000\n Sr Sr5 1.0 0.0636775400000001 0.8135970600000003 0.62727896 1.0000\n Sr Sr6 1.0 0.93632246 0.18640294 0.37272104 1.0000\n Si Si1 1.0 0.6278085400000002 0.47155926000000015 0.64155301 1.0000\n Si Si2 1.0 0.5140462900000001 0.17003077000000016 0.64167476 1.0000\n Si Si3 1.0 0.3721914600000001 0.5284407399999999 0.35844698999999985 1.0000\n Si Si4 1.0 0.48595371000000026 0.8299692300000003 0.35832524 1.0000\n As As1 1.0 0.6606381699999999 0.44417148000000006 0.39432586999999986 1.0000\n As As2 1.0 0.23371851999999996 0.9507227099999999 0.39452058999999984 1.0000\n As As3 1.0 0.44101674 0.18830734999999996 0.86612058 1.0000\n As As4 1.0 0.92514758 0.67751294 0.86589017 1.0000\n As As5 1.0 0.55898326 0.81169265 0.13387942 1.0000\n As As6 1.0 0.07485242000000004 0.32248706 0.13410983 1.0000\n As As7 1.0 0.7662814800000002 0.04927728999999991 0.6054794099999997 1.0000\n As As8 1.0 0.3393618300000002 0.5558285200000004 0.60567413 1.0000\n Sc Sc1 1.0 0.7192006804000001 0.19285315979999992 0.6177444339999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05056e98-d49f-4c55-a330-1f2e0a95c6c2", "mp_id": "mp-11609", "action_prompt": "Insert a I atom in the line between atoms at indices 9 and 4, and the inserted atom must be 4.33 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4I\n_chemical_formula_sum \"Sb2 Mo4 S4 I1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n I I1 1.0 0.36600000000000005 0.7982389193599999 0.7529068667200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8512bbf4-f30b-4a6b-af48-667bbe50ee53", "mp_id": "mp-1245768", "action_prompt": "Insert a Tc atom in the line between atoms at indices 5 and 2, and the inserted atom must be 1.82 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cd2N4\n_chemical_formula_sum \"Mg4 Cd2 N4\"\n_cell_length_a 7.927519\n_cell_length_b 7.927519\n_cell_length_c 7.927519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3022239999999998 0.3022239999999998 0.697776 1.0000\n Mg Mg2 1.0 0.3022239999999998 0.697776 0.3022239999999998 1.0000\n Mg Mg3 1.0 0.697776 0.3022239999999998 0.3022239999999998 1.0000\n Mg Mg4 1.0 0.697776 0.697776 0.697776 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.4999999999999998 0.4999999999999998 0.4999999999999998 1.0000\n N N1 1.0 0.157349 0.157349 0.842651 1.0000\n N N2 1.0 0.157349 0.842651 0.157349 1.0000\n N N3 1.0 0.842651 0.157349 0.157349 1.0000\n N N4 1.0 0.842651 0.842651 0.842651 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cd2N4Tc\n_chemical_formula_sum \"Mg4 Cd2 N4 Tc1\"\n_cell_length_a 7.927519\n_cell_length_b 7.927519\n_cell_length_c 7.927519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3022239999999998 0.3022239999999998 0.697776 1.0000\n Mg Mg2 1.0 0.3022239999999998 0.697776 0.3022239999999998 1.0000\n Mg Mg3 1.0 0.697776 0.3022239999999998 0.3022239999999998 1.0000\n Mg Mg4 1.0 0.697776 0.697776 0.697776 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.4999999999999998 0.4999999999999998 0.4999999999999998 1.0000\n N N1 1.0 0.157349 0.157349 0.842651 1.0000\n N N2 1.0 0.157349 0.842651 0.157349 1.0000\n N N3 1.0 0.842651 0.157349 0.157349 1.0000\n N N4 1.0 0.842651 0.842651 0.842651 1.0000\n Tc Tc1 1.0 0.6327076959999999 0.3672923039999998 0.3672923039999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce2ebd42-c1b7-43ef-a5bf-a412a81a6d58", "mp_id": "mp-1212370", "action_prompt": "Insert a N atom in the line between atoms at indices 20 and 12, and the inserted atom must be 1.93 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho12Ge8Rh8\n_chemical_formula_sum \"Ho12 Ge8 Rh8\"\n_cell_length_a 5.580697\n_cell_length_b 7.843472\n_cell_length_c 13.186739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.632596 0.25197 0.25 1.0000\n Ho Ho2 1.0 0.367404 0.74803 0.75 1.0000\n Ho Ho3 1.0 0.367404 0.7519700000000001 0.25 1.0000\n Ho Ho4 1.0 0.632596 0.24803 0.75 1.0000\n Ho Ho5 1.0 0.14722 0.393423 0.10055 1.0000\n Ho Ho6 1.0 0.8527799999999999 0.606577 0.89945 1.0000\n Ho Ho7 1.0 0.8527799999999999 0.606577 0.60055 1.0000\n Ho Ho8 1.0 0.8527799999999999 0.8934230000000001 0.39945 1.0000\n Ho Ho9 1.0 0.14722 0.393423 0.39945 1.0000\n Ho Ho10 1.0 0.14722 0.106577 0.60055 1.0000\n Ho Ho11 1.0 0.14722 0.106577 0.89945 1.0000\n Ho Ho12 1.0 0.8527799999999999 0.8934230000000001 0.10055 1.0000\n Ge Ge1 1.0 0.128875 0.108584 0.25 1.0000\n Ge Ge2 1.0 0.871125 0.891416 0.75 1.0000\n Ge Ge3 1.0 0.871125 0.608584 0.25 1.0000\n Ge Ge4 1.0 0.128875 0.391416 0.75 1.0000\n Ge Ge5 1.0 0.658811 0.25 0.0 1.0000\n Ge Ge6 1.0 0.341189 0.7500000000000001 0.0 1.0000\n Ge Ge7 1.0 0.341189 0.7500000000000001 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.658811 0.25 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.374638 0.038769 0.09363 1.0000\n Rh Rh2 1.0 0.6253629999999999 0.961231 0.90637 1.0000\n Rh Rh3 1.0 0.6253629999999999 0.961231 0.59363 1.0000\n Rh Rh4 1.0 0.6253629999999999 0.538769 0.40637 1.0000\n Rh Rh5 1.0 0.374638 0.038769 0.40637 1.0000\n Rh Rh6 1.0 0.374638 0.461231 0.59363 1.0000\n Rh Rh7 1.0 0.374638 0.461231 0.90637 1.0000\n Rh Rh8 1.0 0.6253629999999999 0.538769 0.09363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho12Ge8Rh8N\n_chemical_formula_sum \"Ho12 Ge8 Rh8 N1\"\n_cell_length_a 5.580697\n_cell_length_b 7.843472\n_cell_length_c 13.186739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.632596 0.25197 0.25 1.0000\n Ho Ho2 1.0 0.367404 0.74803 0.75 1.0000\n Ho Ho3 1.0 0.367404 0.7519700000000001 0.25 1.0000\n Ho Ho4 1.0 0.632596 0.24803 0.75 1.0000\n Ho Ho5 1.0 0.14722 0.393423 0.10055 1.0000\n Ho Ho6 1.0 0.8527799999999999 0.606577 0.89945 1.0000\n Ho Ho7 1.0 0.8527799999999999 0.606577 0.60055 1.0000\n Ho Ho8 1.0 0.8527799999999999 0.8934230000000001 0.39945 1.0000\n Ho Ho9 1.0 0.14722 0.393423 0.39945 1.0000\n Ho Ho10 1.0 0.14722 0.106577 0.60055 1.0000\n Ho Ho11 1.0 0.14722 0.106577 0.89945 1.0000\n Ho Ho12 1.0 0.8527799999999999 0.8934230000000001 0.10055 1.0000\n Ge Ge1 1.0 0.128875 0.108584 0.25 1.0000\n Ge Ge2 1.0 0.871125 0.891416 0.75 1.0000\n Ge Ge3 1.0 0.871125 0.608584 0.25 1.0000\n Ge Ge4 1.0 0.128875 0.391416 0.75 1.0000\n Ge Ge5 1.0 0.658811 0.25 0.0 1.0000\n Ge Ge6 1.0 0.341189 0.7500000000000001 0.0 1.0000\n Ge Ge7 1.0 0.341189 0.7500000000000001 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.658811 0.25 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.374638 0.038769 0.09363 1.0000\n Rh Rh2 1.0 0.6253629999999999 0.961231 0.90637 1.0000\n Rh Rh3 1.0 0.6253629999999999 0.961231 0.59363 1.0000\n Rh Rh4 1.0 0.6253629999999999 0.538769 0.40637 1.0000\n Rh Rh5 1.0 0.374638 0.038769 0.40637 1.0000\n Rh Rh6 1.0 0.374638 0.461231 0.59363 1.0000\n Rh Rh7 1.0 0.374638 0.461231 0.90637 1.0000\n Rh Rh8 1.0 0.6253629999999999 0.538769 0.09363 1.0000\n N N1 1.0 0.187612357 0.091898215 0.21262757000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8282dad0-1a46-4395-aeba-2dc4a70e0822", "mp_id": "mp-1213000", "action_prompt": "Insert a Y atom in the line between atoms at indices 9 and 7, and the inserted atom must be 4.23 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Ag2W4O16\n_chemical_formula_sum \"Eu2 Ag2 W4 O16\"\n_cell_length_a 7.55169242\n_cell_length_b 7.551692420000001\n_cell_length_c 7.4675343\n_cell_angle_alpha 65.51367922\n_cell_angle_beta 65.51367922\n_cell_angle_gamma 94.10381862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.699172 0.300828 0.0 1.0000\n Eu Eu2 1.0 0.300828 0.6991720000000003 0.0 1.0000\n Ag Ag1 1.0 0.691568 0.691568 0.485727 1.0000\n Ag Ag2 1.0 0.30843200000000004 0.30843200000000004 0.514273 1.0000\n W W1 1.0 0.212041 0.212041 0.033042 1.0000\n W W2 1.0 0.7879590000000006 0.787959 0.966958 1.0000\n W W3 1.0 0.8362430000000001 0.1637570000000001 0.4999999999999999 1.0000\n W W4 1.0 0.163757 0.836243 0.4999999999999999 1.0000\n O O1 1.0 0.345994 0.09990500000000006 0.245527 1.0000\n O O2 1.0 0.654006 0.900095 0.7544729999999998 1.0000\n O O3 1.0 0.9000950000000001 0.654006 0.7544729999999998 1.0000\n O O4 1.0 0.09990500000000001 0.345994 0.245527 1.0000\n O O5 1.0 0.684212 0.214543 0.36011599999999994 1.0000\n O O6 1.0 0.315788 0.785457 0.639884 1.0000\n O O7 1.0 0.785457 0.31578799999999996 0.639884 1.0000\n O O8 1.0 0.21454300000000004 0.684212 0.36011599999999994 1.0000\n O O9 1.0 0.699796 0.9525310000000003 0.085463 1.0000\n O O10 1.0 0.3002040000000001 0.04746900000000009 0.9145369999999999 1.0000\n O O11 1.0 0.04746900000000006 0.3002040000000001 0.9145369999999999 1.0000\n O O12 1.0 0.952531 0.699796 0.085463 1.0000\n O O13 1.0 0.978055 0.978055 0.342996 1.0000\n O O14 1.0 0.02194499999999999 0.021944999999999996 0.657004 1.0000\n O O15 1.0 0.5585800000000002 0.5585800000000003 0.137452 1.0000\n O O16 1.0 0.4414199999999999 0.44142000000000015 0.862548 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Ag2W4O16Y\n_chemical_formula_sum \"Eu2 Ag2 W4 O16 Y1\"\n_cell_length_a 7.55169242\n_cell_length_b 7.551692420000001\n_cell_length_c 7.4675343\n_cell_angle_alpha 65.51367922\n_cell_angle_beta 65.51367922\n_cell_angle_gamma 94.10381862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.699172 0.300828 0.0 1.0000\n Eu Eu2 1.0 0.300828 0.6991720000000003 0.0 1.0000\n Ag Ag1 1.0 0.691568 0.691568 0.485727 1.0000\n Ag Ag2 1.0 0.30843200000000004 0.30843200000000004 0.514273 1.0000\n W W1 1.0 0.212041 0.212041 0.033042 1.0000\n W W2 1.0 0.7879590000000006 0.787959 0.966958 1.0000\n W W3 1.0 0.8362430000000001 0.1637570000000001 0.4999999999999999 1.0000\n W W4 1.0 0.163757 0.836243 0.4999999999999999 1.0000\n O O1 1.0 0.345994 0.09990500000000006 0.245527 1.0000\n O O2 1.0 0.654006 0.900095 0.7544729999999998 1.0000\n O O3 1.0 0.9000950000000001 0.654006 0.7544729999999998 1.0000\n O O4 1.0 0.09990500000000001 0.345994 0.245527 1.0000\n O O5 1.0 0.684212 0.214543 0.36011599999999994 1.0000\n O O6 1.0 0.315788 0.785457 0.639884 1.0000\n O O7 1.0 0.785457 0.31578799999999996 0.639884 1.0000\n O O8 1.0 0.21454300000000004 0.684212 0.36011599999999994 1.0000\n O O9 1.0 0.699796 0.9525310000000003 0.085463 1.0000\n O O10 1.0 0.3002040000000001 0.04746900000000009 0.9145369999999999 1.0000\n O O11 1.0 0.04746900000000006 0.3002040000000001 0.9145369999999999 1.0000\n O O12 1.0 0.952531 0.699796 0.085463 1.0000\n O O13 1.0 0.978055 0.978055 0.342996 1.0000\n O O14 1.0 0.02194499999999999 0.021944999999999996 0.657004 1.0000\n O O15 1.0 0.5585800000000002 0.5585800000000003 0.137452 1.0000\n O O16 1.0 0.4414199999999999 0.44142000000000015 0.862548 1.0000\n Y Y1 1.0 0.22994061500000004 0.84486302 0.5343538549999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4f53057-5f66-4239-a60c-37aea7211598", "mp_id": "mp-1195825", "action_prompt": "Insert a Lv atom in the line between atoms at indices 33 and 29, and the inserted atom must be 0.53 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si12Br24\n_chemical_formula_sum \"Si12 Br24\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si12Br24Lv\n_chemical_formula_sum \"Si12 Br24 Lv1\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n Lv Lv1 1.0 0.42270360524000006 0.43308362899999986 0.4339752109400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba7ba4eb-ae12-4a37-b5ee-a3a27bb9d947", "mp_id": "mp-4647", "action_prompt": "Insert a Br atom in the line between atoms at indices 7 and 4, and the inserted atom must be 7.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Cu8Se6\n_chemical_formula_sum \"K3 Cu8 Se6\"\n_cell_length_a 9.22750883\n_cell_length_b 9.22750883\n_cell_length_c 10.12313235\n_cell_angle_alpha 75.13046743\n_cell_angle_beta 75.13046743\n_cell_angle_gamma 24.949460250000026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.690657 0.690657 0.6990439999999999 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.3093429999999999 0.309343 0.300956 1.0000\n Cu Cu1 1.0 0.104552 0.104552 0.217316 1.0000\n Cu Cu2 1.0 0.517024 0.517024 0.362654 1.0000\n Cu Cu3 1.0 0.895448 0.8954479999999999 0.782684 1.0000\n Cu Cu4 1.0 0.07903000000000004 0.07903 0.47227499999999994 1.0000\n Cu Cu5 1.0 0.9209700000000001 0.92097 0.527725 1.0000\n Cu Cu6 1.0 0.697742 0.697742 0.088724 1.0000\n Cu Cu7 1.0 0.482976 0.48297600000000007 0.637346 1.0000\n Cu Cu8 1.0 0.3022579999999998 0.3022580000000001 0.911276 1.0000\n Se Se1 1.0 0.039161999999999995 0.03916200000000003 0.7155969999999999 1.0000\n Se Se2 1.0 0.6568719999999999 0.656872 0.35339499999999996 1.0000\n Se Se3 1.0 0.3431280000000001 0.343128 0.646605 1.0000\n Se Se4 1.0 0.9608379999999999 0.960838 0.28440299999999996 1.0000\n Se Se5 1.0 0.8412710000000002 0.8412709999999997 0.024263 1.0000\n Se Se6 1.0 0.15872900000000004 0.15872899999999998 0.975737 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Cu8Se6Br\n_chemical_formula_sum \"K3 Cu8 Se6 Br1\"\n_cell_length_a 9.22750883\n_cell_length_b 9.22750883\n_cell_length_c 10.12313235\n_cell_angle_alpha 75.13046743\n_cell_angle_beta 75.13046743\n_cell_angle_gamma 24.949460250000026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.690657 0.690657 0.6990439999999999 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.3093429999999999 0.309343 0.300956 1.0000\n Cu Cu1 1.0 0.104552 0.104552 0.217316 1.0000\n Cu Cu2 1.0 0.517024 0.517024 0.362654 1.0000\n Cu Cu3 1.0 0.895448 0.8954479999999999 0.782684 1.0000\n Cu Cu4 1.0 0.07903000000000004 0.07903 0.47227499999999994 1.0000\n Cu Cu5 1.0 0.9209700000000001 0.92097 0.527725 1.0000\n Cu Cu6 1.0 0.697742 0.697742 0.088724 1.0000\n Cu Cu7 1.0 0.482976 0.48297600000000007 0.637346 1.0000\n Cu Cu8 1.0 0.3022579999999998 0.3022580000000001 0.911276 1.0000\n Se Se1 1.0 0.039161999999999995 0.03916200000000003 0.7155969999999999 1.0000\n Se Se2 1.0 0.6568719999999999 0.656872 0.35339499999999996 1.0000\n Se Se3 1.0 0.3431280000000001 0.343128 0.646605 1.0000\n Se Se4 1.0 0.9608379999999999 0.960838 0.28440299999999996 1.0000\n Se Se5 1.0 0.8412710000000002 0.8412709999999997 0.024263 1.0000\n Se Se6 1.0 0.15872900000000004 0.15872899999999998 0.975737 1.0000\n Br Br1 1.0 0.5622659519999998 0.5622659520000002 0.38114195199999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f6f11e9-8c21-4fcd-b27b-2f84326567e2", "mp_id": "mp-26100", "action_prompt": "Insert a Fe atom in the line between atoms at indices 44 and 16, and the inserted atom must be 2.97 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi8P12O48\n_chemical_formula_sum \"Bi8 P12 O48\"\n_cell_length_a 9.120766\n_cell_length_b 9.141018\n_cell_length_c 15.47386341\n_cell_angle_alpha 54.48873889\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.462194 0.131438 0.11870299999999999 1.0000\n Bi Bi2 1.0 0.962194 0.868562 0.38129699999999994 1.0000\n Bi Bi3 1.0 0.957932 0.629226 0.121551 1.0000\n Bi Bi4 1.0 0.037806 0.13143800000000005 0.618703 1.0000\n Bi Bi5 1.0 0.537806 0.8685620000000001 0.8812969999999998 1.0000\n Bi Bi6 1.0 0.542068 0.629226 0.621551 1.0000\n Bi Bi7 1.0 0.042068 0.370774 0.878449 1.0000\n Bi Bi8 1.0 0.45793200000000006 0.37077400000000005 0.3784489999999999 1.0000\n P P1 1.0 0.8934060000000001 0.04921900000000006 0.851754 1.0000\n P P2 1.0 0.252414 0.540577 0.998465 1.0000\n P P3 1.0 0.111708 0.2506870000000001 0.347142 1.0000\n P P4 1.0 0.388292 0.25068700000000005 0.847142 1.0000\n P P5 1.0 0.747586 0.459423 0.001535 1.0000\n P P6 1.0 0.247586 0.540577 0.498465 1.0000\n P P7 1.0 0.606594 0.04921900000000001 0.351754 1.0000\n P P8 1.0 0.393406 0.9507810000000001 0.648246 1.0000\n P P9 1.0 0.106594 0.9507810000000001 0.148246 1.0000\n P P10 1.0 0.888292 0.7493130000000006 0.6528579999999999 1.0000\n P P11 1.0 0.611708 0.749313 0.152858 1.0000\n P P12 1.0 0.752414 0.459423 0.501535 1.0000\n O O1 1.0 0.615073 0.23119000000000003 0.340659 1.0000\n O O2 1.0 0.115073 0.76881 0.159341 1.0000\n O O3 1.0 0.481324 0.05472800000000007 0.28215399999999996 1.0000\n O O4 1.0 0.632786 0.48032700000000017 0.42379 1.0000\n O O5 1.0 0.9283160000000001 0.892531 0.966387 1.0000\n O O6 1.0 0.679756 0.269665 0.062893 1.0000\n O O7 1.0 0.090991 0.169277 0.465012 1.0000\n O O8 1.0 0.571684 0.8925310000000002 0.466387 1.0000\n O O9 1.0 0.320244 0.7303350000000002 0.937107 1.0000\n O O10 1.0 0.767265 0.667108 0.19420199999999999 1.0000\n O O11 1.0 0.518676 0.9452720000000002 0.7178459999999999 1.0000\n O O12 1.0 0.384927 0.76881 0.659341 1.0000\n O O13 1.0 0.866087 0.606568 0.428813 1.0000\n O O14 1.0 0.133913 0.39343200000000017 0.5711869999999999 1.0000\n O O15 1.0 0.132786 0.519673 0.07620999999999999 1.0000\n O O16 1.0 0.9813240000000001 0.945272 0.21784599999999998 1.0000\n O O17 1.0 0.808107 0.476667 0.089261 1.0000\n O O18 1.0 0.428316 0.10746899999999995 0.533613 1.0000\n O O19 1.0 0.489146 0.6053800000000001 0.21471299999999993 1.0000\n O O20 1.0 0.308107 0.523333 0.410739 1.0000\n O O21 1.0 0.691893 0.476667 0.589261 1.0000\n O O22 1.0 0.191893 0.523333 0.910739 1.0000\n O O23 1.0 0.242098 0.9639919999999998 0.688277 1.0000\n O O24 1.0 0.867214 0.48032700000000006 0.9237899999999999 1.0000\n O O25 1.0 0.267265 0.33289199999999997 0.305798 1.0000\n O O26 1.0 0.742098 0.03600800000000018 0.8117229999999999 1.0000\n O O27 1.0 0.909009 0.830723 0.534988 1.0000\n O O28 1.0 0.633913 0.6065680000000002 0.9288129999999998 1.0000\n O O29 1.0 0.018676 0.05472799999999997 0.782154 1.0000\n O O30 1.0 0.590991 0.830723 0.034988 1.0000\n O O31 1.0 0.010854 0.6053800000000003 0.7147129999999998 1.0000\n O O32 1.0 0.367214 0.519673 0.57621 1.0000\n O O33 1.0 0.10353 0.10375000000000006 0.32650099999999993 1.0000\n O O34 1.0 0.820244 0.2696650000000001 0.562893 1.0000\n O O35 1.0 0.60353 0.8962500000000001 0.17349899999999996 1.0000\n O O36 1.0 0.071684 0.107469 0.033613 1.0000\n O O37 1.0 0.23273500000000003 0.33289200000000013 0.8057979999999999 1.0000\n O O38 1.0 0.757902 0.036007999999999984 0.311723 1.0000\n O O39 1.0 0.179756 0.7303350000000001 0.437107 1.0000\n O O40 1.0 0.409009 0.169277 0.965012 1.0000\n O O41 1.0 0.257902 0.9639920000000003 0.18827699999999997 1.0000\n O O42 1.0 0.884927 0.23119000000000028 0.8406589999999998 1.0000\n O O43 1.0 0.39647 0.10374999999999997 0.826501 1.0000\n O O44 1.0 0.510854 0.3946200000000001 0.785287 1.0000\n O O45 1.0 0.989146 0.39462 0.285287 1.0000\n O O46 1.0 0.366087 0.393432 0.071187 1.0000\n O O47 1.0 0.89647 0.8962500000000001 0.6734989999999998 1.0000\n O O48 1.0 0.732735 0.6671079999999999 0.694202 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi8P12O48Fe\n_chemical_formula_sum \"Bi8 P12 O48 Fe1\"\n_cell_length_a 9.120766\n_cell_length_b 9.141018\n_cell_length_c 15.47386341\n_cell_angle_alpha 54.48873889\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.462194 0.131438 0.11870299999999999 1.0000\n Bi Bi2 1.0 0.962194 0.868562 0.38129699999999994 1.0000\n Bi Bi3 1.0 0.957932 0.629226 0.121551 1.0000\n Bi Bi4 1.0 0.037806 0.13143800000000005 0.618703 1.0000\n Bi Bi5 1.0 0.537806 0.8685620000000001 0.8812969999999998 1.0000\n Bi Bi6 1.0 0.542068 0.629226 0.621551 1.0000\n Bi Bi7 1.0 0.042068 0.370774 0.878449 1.0000\n Bi Bi8 1.0 0.45793200000000006 0.37077400000000005 0.3784489999999999 1.0000\n P P1 1.0 0.8934060000000001 0.04921900000000006 0.851754 1.0000\n P P2 1.0 0.252414 0.540577 0.998465 1.0000\n P P3 1.0 0.111708 0.2506870000000001 0.347142 1.0000\n P P4 1.0 0.388292 0.25068700000000005 0.847142 1.0000\n P P5 1.0 0.747586 0.459423 0.001535 1.0000\n P P6 1.0 0.247586 0.540577 0.498465 1.0000\n P P7 1.0 0.606594 0.04921900000000001 0.351754 1.0000\n P P8 1.0 0.393406 0.9507810000000001 0.648246 1.0000\n P P9 1.0 0.106594 0.9507810000000001 0.148246 1.0000\n P P10 1.0 0.888292 0.7493130000000006 0.6528579999999999 1.0000\n P P11 1.0 0.611708 0.749313 0.152858 1.0000\n P P12 1.0 0.752414 0.459423 0.501535 1.0000\n O O1 1.0 0.615073 0.23119000000000003 0.340659 1.0000\n O O2 1.0 0.115073 0.76881 0.159341 1.0000\n O O3 1.0 0.481324 0.05472800000000007 0.28215399999999996 1.0000\n O O4 1.0 0.632786 0.48032700000000017 0.42379 1.0000\n O O5 1.0 0.9283160000000001 0.892531 0.966387 1.0000\n O O6 1.0 0.679756 0.269665 0.062893 1.0000\n O O7 1.0 0.090991 0.169277 0.465012 1.0000\n O O8 1.0 0.571684 0.8925310000000002 0.466387 1.0000\n O O9 1.0 0.320244 0.7303350000000002 0.937107 1.0000\n O O10 1.0 0.767265 0.667108 0.19420199999999999 1.0000\n O O11 1.0 0.518676 0.9452720000000002 0.7178459999999999 1.0000\n O O12 1.0 0.384927 0.76881 0.659341 1.0000\n O O13 1.0 0.866087 0.606568 0.428813 1.0000\n O O14 1.0 0.133913 0.39343200000000017 0.5711869999999999 1.0000\n O O15 1.0 0.132786 0.519673 0.07620999999999999 1.0000\n O O16 1.0 0.9813240000000001 0.945272 0.21784599999999998 1.0000\n O O17 1.0 0.808107 0.476667 0.089261 1.0000\n O O18 1.0 0.428316 0.10746899999999995 0.533613 1.0000\n O O19 1.0 0.489146 0.6053800000000001 0.21471299999999993 1.0000\n O O20 1.0 0.308107 0.523333 0.410739 1.0000\n O O21 1.0 0.691893 0.476667 0.589261 1.0000\n O O22 1.0 0.191893 0.523333 0.910739 1.0000\n O O23 1.0 0.242098 0.9639919999999998 0.688277 1.0000\n O O24 1.0 0.867214 0.48032700000000006 0.9237899999999999 1.0000\n O O25 1.0 0.267265 0.33289199999999997 0.305798 1.0000\n O O26 1.0 0.742098 0.03600800000000018 0.8117229999999999 1.0000\n O O27 1.0 0.909009 0.830723 0.534988 1.0000\n O O28 1.0 0.633913 0.6065680000000002 0.9288129999999998 1.0000\n O O29 1.0 0.018676 0.05472799999999997 0.782154 1.0000\n O O30 1.0 0.590991 0.830723 0.034988 1.0000\n O O31 1.0 0.010854 0.6053800000000003 0.7147129999999998 1.0000\n O O32 1.0 0.367214 0.519673 0.57621 1.0000\n O O33 1.0 0.10353 0.10375000000000006 0.32650099999999993 1.0000\n O O34 1.0 0.820244 0.2696650000000001 0.562893 1.0000\n O O35 1.0 0.60353 0.8962500000000001 0.17349899999999996 1.0000\n O O36 1.0 0.071684 0.107469 0.033613 1.0000\n O O37 1.0 0.23273500000000003 0.33289200000000013 0.8057979999999999 1.0000\n O O38 1.0 0.757902 0.036007999999999984 0.311723 1.0000\n O O39 1.0 0.179756 0.7303350000000001 0.437107 1.0000\n O O40 1.0 0.409009 0.169277 0.965012 1.0000\n O O41 1.0 0.257902 0.9639920000000003 0.18827699999999997 1.0000\n O O42 1.0 0.884927 0.23119000000000028 0.8406589999999998 1.0000\n O O43 1.0 0.39647 0.10374999999999997 0.826501 1.0000\n O O44 1.0 0.510854 0.3946200000000001 0.785287 1.0000\n O O45 1.0 0.989146 0.39462 0.285287 1.0000\n O O46 1.0 0.366087 0.393432 0.071187 1.0000\n O O47 1.0 0.89647 0.8962500000000001 0.6734989999999998 1.0000\n O O48 1.0 0.732735 0.6671079999999999 0.694202 1.0000\n Fe Fe1 1.0 0.16973770300000002 0.7079506229999999 0.21016393600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afb663cc-9987-4acc-bf0d-f3a611bf0cd5", "mp_id": "mp-752777", "action_prompt": "Insert a Tl atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.85 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe3CoO8\n_chemical_formula_sum \"Li4 Fe3 Co1 O8\"\n_cell_length_a 5.95231481\n_cell_length_b 5.952314810000001\n_cell_length_c 5.09858763\n_cell_angle_alpha 73.25624736\n_cell_angle_beta 73.25624736\n_cell_angle_gamma 59.330730630000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24615300000000007 0.24615299999999996 0.525754 1.0000\n Li Li2 1.0 0.7538470000000002 0.7538469999999999 0.474246 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li4 1.0 1.119117244363448e-16 0.4999999999999998 0.0 1.0000\n Fe Fe1 1.0 0.246393 0.753607 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.753607 0.24639299999999997 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8717520000000001 0.352942 0.762931 1.0000\n O O2 1.0 0.35294200000000003 0.8717519999999999 0.762931 1.0000\n O O3 1.0 0.38424800000000003 0.384248 0.7417229999999999 1.0000\n O O4 1.0 0.887516 0.8875159999999999 0.754816 1.0000\n O O5 1.0 0.112484 0.11248399999999999 0.24518400000000004 1.0000\n O O6 1.0 0.615752 0.615752 0.258277 1.0000\n O O7 1.0 0.6470580000000004 0.128248 0.237069 1.0000\n O O8 1.0 0.12824800000000003 0.647058 0.237069 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe3CoO8Tl\n_chemical_formula_sum \"Li4 Fe3 Co1 O8 Tl1\"\n_cell_length_a 5.95231481\n_cell_length_b 5.952314810000001\n_cell_length_c 5.09858763\n_cell_angle_alpha 73.25624736\n_cell_angle_beta 73.25624736\n_cell_angle_gamma 59.330730630000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24615300000000007 0.24615299999999996 0.525754 1.0000\n Li Li2 1.0 0.7538470000000002 0.7538469999999999 0.474246 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li4 1.0 1.119117244363448e-16 0.4999999999999998 0.0 1.0000\n Fe Fe1 1.0 0.246393 0.753607 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.753607 0.24639299999999997 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8717520000000001 0.352942 0.762931 1.0000\n O O2 1.0 0.35294200000000003 0.8717519999999999 0.762931 1.0000\n O O3 1.0 0.38424800000000003 0.384248 0.7417229999999999 1.0000\n O O4 1.0 0.887516 0.8875159999999999 0.754816 1.0000\n O O5 1.0 0.112484 0.11248399999999999 0.24518400000000004 1.0000\n O O6 1.0 0.615752 0.615752 0.258277 1.0000\n O O7 1.0 0.6470580000000004 0.128248 0.237069 1.0000\n O O8 1.0 0.12824800000000003 0.647058 0.237069 1.0000\n Tl Tl1 1.0 0.7537560400000001 0.561521934 0.484006766 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d0ef9f5-ff99-4570-9a82-c305bd022d71", "mp_id": "mp-1177332", "action_prompt": "Insert a Lr atom in the line between atoms at indices 3 and 4, and the inserted atom must be 1.92 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnFe3B4O12\n_chemical_formula_sum \"Li4 Mn1 Fe3 B4 O12\"\n_cell_length_a 5.209459\n_cell_length_b 5.21715111\n_cell_length_c 10.40281557\n_cell_angle_alpha 90.67404247999998\n_cell_angle_beta 91.00879627\n_cell_angle_gamma 119.74463066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.679883 0.652581 0.666978 1.0000\n Li Li2 1.0 0.653356 0.678192 0.169296 1.0000\n Li Li3 1.0 0.349848 0.340402 0.417032 1.0000\n Li Li4 1.0 0.338712 0.347662 0.916763 1.0000\n Mn Mn1 1.0 0.67235 0.005056999999999999 0.883419 1.0000\n Fe Fe1 1.0 0.317631 0.005354 0.132017 1.0000\n Fe Fe2 1.0 0.0037660000000000102 0.318929 0.632593 1.0000\n Fe Fe3 1.0 0.009982999999999987 0.666566 0.381979 1.0000\n B B1 1.0 0.996181 0.339271 0.127084 1.0000\n B B2 1.0 0.6642220000000001 0.0046279999999999984 0.37571 1.0000\n B B3 1.0 0.338152 0.996441 0.625422 1.0000\n B B4 1.0 0.005181000000000003 0.665465 0.8756130000000001 1.0000\n O O1 1.0 0.92788 0.253806 0.41693500000000006 1.0000\n O O2 1.0 0.742657 0.068648 0.098455 1.0000\n O O3 1.0 0.973555 0.583126 0.165972 1.0000\n O O4 1.0 0.415229 0.032703 0.34549 1.0000\n O O5 1.0 0.7282090000000002 0.637916 0.86136 1.0000\n O O6 1.0 0.6476810000000001 0.733508 0.362211 1.0000\n O O7 1.0 0.3628840000000001 0.273106 0.61197 1.0000\n O O8 1.0 0.2726720000000001 0.363811 0.113003 1.0000\n O O9 1.0 0.584262 0.9754459999999999 0.664884 1.0000\n O O10 1.0 0.041369000000000024 0.423648 0.8439600000000002 1.0000\n O O11 1.0 0.24645800000000007 0.9309720000000001 0.918983 1.0000\n O O12 1.0 0.068478 0.743363 0.596677 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnFe3B4O12Lr\n_chemical_formula_sum \"Li4 Mn1 Fe3 B4 O12 Lr1\"\n_cell_length_a 5.209459\n_cell_length_b 5.21715111\n_cell_length_c 10.40281557\n_cell_angle_alpha 90.67404247999998\n_cell_angle_beta 91.00879627\n_cell_angle_gamma 119.74463066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.679883 0.652581 0.666978 1.0000\n Li Li2 1.0 0.653356 0.678192 0.169296 1.0000\n Li Li3 1.0 0.349848 0.340402 0.417032 1.0000\n Li Li4 1.0 0.338712 0.347662 0.916763 1.0000\n Mn Mn1 1.0 0.67235 0.005056999999999999 0.883419 1.0000\n Fe Fe1 1.0 0.317631 0.005354 0.132017 1.0000\n Fe Fe2 1.0 0.0037660000000000102 0.318929 0.632593 1.0000\n Fe Fe3 1.0 0.009982999999999987 0.666566 0.381979 1.0000\n B B1 1.0 0.996181 0.339271 0.127084 1.0000\n B B2 1.0 0.6642220000000001 0.0046279999999999984 0.37571 1.0000\n B B3 1.0 0.338152 0.996441 0.625422 1.0000\n B B4 1.0 0.005181000000000003 0.665465 0.8756130000000001 1.0000\n O O1 1.0 0.92788 0.253806 0.41693500000000006 1.0000\n O O2 1.0 0.742657 0.068648 0.098455 1.0000\n O O3 1.0 0.973555 0.583126 0.165972 1.0000\n O O4 1.0 0.415229 0.032703 0.34549 1.0000\n O O5 1.0 0.7282090000000002 0.637916 0.86136 1.0000\n O O6 1.0 0.6476810000000001 0.733508 0.362211 1.0000\n O O7 1.0 0.3628840000000001 0.273106 0.61197 1.0000\n O O8 1.0 0.2726720000000001 0.363811 0.113003 1.0000\n O O9 1.0 0.584262 0.9754459999999999 0.664884 1.0000\n O O10 1.0 0.041369000000000024 0.423648 0.8439600000000002 1.0000\n O O11 1.0 0.24645800000000007 0.9309720000000001 0.918983 1.0000\n O O12 1.0 0.068478 0.743363 0.596677 1.0000\n Lr Lr1 1.0 0.5479030260000002 0.132848665 0.895856312 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e70af587-b82f-4d90-97d6-6401744c1a1f", "mp_id": "mp-1516486", "action_prompt": "Insert a S atom in the line between atoms at indices 8 and 9, and the inserted atom must be 2.80 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrNdNiBiO6\n_chemical_formula_sum \"Sr1 Nd1 Ni1 Bi1 O6\"\n_cell_length_a 5.77449881\n_cell_length_b 5.774498810000001\n_cell_length_c 5.77449881\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.75 1.0000\n Ni Ni1 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74562328 0.25437672 0.25437672 1.0000\n O O2 1.0 0.25437672 0.7456232800000001 0.74562328 1.0000\n O O3 1.0 0.74562328 0.25437672 0.74562328 1.0000\n O O4 1.0 0.25437672000000006 0.7456232799999999 0.25437672 1.0000\n O O5 1.0 0.74562328 0.7456232799999999 0.25437672 1.0000\n O O6 1.0 0.25437672 0.25437672 0.74562328 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrNdNiBiO6S\n_chemical_formula_sum \"Sr1 Nd1 Ni1 Bi1 O6 S1\"\n_cell_length_a 5.77449881\n_cell_length_b 5.774498810000001\n_cell_length_c 5.77449881\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.75 1.0000\n Ni Ni1 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74562328 0.25437672 0.25437672 1.0000\n O O2 1.0 0.25437672 0.7456232800000001 0.74562328 1.0000\n O O3 1.0 0.74562328 0.25437672 0.74562328 1.0000\n O O4 1.0 0.25437672000000006 0.7456232799999999 0.25437672 1.0000\n O O5 1.0 0.74562328 0.7456232799999999 0.25437672 1.0000\n O O6 1.0 0.25437672 0.25437672 0.74562328 1.0000\n S S1 1.0 0.40273318112 0.40273318112 0.5972668188800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4208f630-9895-46dd-8741-eddef9eccd0c", "mp_id": "mp-9481", "action_prompt": "Insert a No atom in the line between atoms at indices 3 and 11, and the inserted atom must be 0.50 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tc4S8\n_chemical_formula_sum \"Tc4 S8\"\n_cell_length_a 6.38134449\n_cell_length_b 6.48675849\n_cell_length_c 6.95590854\n_cell_angle_alpha 65.62866346\n_cell_angle_beta 76.93457244\n_cell_angle_gamma 61.067347579999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.51125267 0.28636185 0.50191587 1.0000\n Tc Tc2 1.0 0.48874733 0.71363815 0.49808413 1.0000\n Tc Tc3 1.0 0.93757199 0.30945129 0.5074544 1.0000\n Tc Tc4 1.0 0.0624280100000001 0.6905487099999997 0.4925456 1.0000\n S S1 1.0 0.32441261 0.17400454 0.31369612 1.0000\n S S2 1.0 0.67558739 0.82599546 0.68630388 1.0000\n S S3 1.0 0.85964818 0.15778227 0.28926556 1.0000\n S S4 1.0 0.1403518199999999 0.84221773 0.7107344400000001 1.0000\n S S5 1.0 0.36385852999999996 0.67545402 0.23010803 1.0000\n S S6 1.0 0.6361414699999999 0.32454598 0.76989197 1.0000\n S S7 1.0 0.8281006000000001 0.7040058399999999 0.25636751 1.0000\n S S8 1.0 0.17189940000000004 0.29599415999999995 0.74363249 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tc4S8No\n_chemical_formula_sum \"Tc4 S8 No1\"\n_cell_length_a 6.38134449\n_cell_length_b 6.48675849\n_cell_length_c 6.95590854\n_cell_angle_alpha 65.62866346\n_cell_angle_beta 76.93457244\n_cell_angle_gamma 61.067347579999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.51125267 0.28636185 0.50191587 1.0000\n Tc Tc2 1.0 0.48874733 0.71363815 0.49808413 1.0000\n Tc Tc3 1.0 0.93757199 0.30945129 0.5074544 1.0000\n Tc Tc4 1.0 0.0624280100000001 0.6905487099999997 0.4925456 1.0000\n S S1 1.0 0.32441261 0.17400454 0.31369612 1.0000\n S S2 1.0 0.67558739 0.82599546 0.68630388 1.0000\n S S3 1.0 0.85964818 0.15778227 0.28926556 1.0000\n S S4 1.0 0.1403518199999999 0.84221773 0.7107344400000001 1.0000\n S S5 1.0 0.36385852999999996 0.67545402 0.23010803 1.0000\n S S6 1.0 0.6361414699999999 0.32454598 0.76989197 1.0000\n S S7 1.0 0.8281006000000001 0.7040058399999999 0.25636751 1.0000\n S S8 1.0 0.17189940000000004 0.29599415999999995 0.74363249 1.0000\n No No1 1.0 0.08651171580000006 0.6037467089999997 0.5477847158 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f445ece7-ecbd-4eab-a1dd-3c7a02e94153", "mp_id": "mp-1346690", "action_prompt": "Insert a Cs atom in the line between atoms at indices 0 and 7, and the inserted atom must be 2.25 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14\n_chemical_formula_sum \"Mg2 Sn2 P4 O14\"\n_cell_length_a 6.72597\n_cell_length_b 7.04770682\n_cell_length_c 7.12831135\n_cell_angle_alpha 75.45766706\n_cell_angle_beta 63.34739348\n_cell_angle_gamma 80.09216731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6843889999999999 0.17137699999999997 0.8987060000000002 1.0000\n Mg Mg2 1.0 0.315611 0.828623 0.101294 1.0000\n Sn Sn1 1.0 0.874804 0.30422 0.274384 1.0000\n Sn Sn2 1.0 0.12519600000000006 0.69578 0.725616 1.0000\n P P1 1.0 0.786766 0.818431 0.22256100000000004 1.0000\n P P2 1.0 0.21323399999999995 0.18156900000000004 0.777439 1.0000\n P P3 1.0 0.351074 0.363571 0.302301 1.0000\n P P4 1.0 0.6489259999999999 0.6364289999999999 0.6976990000000001 1.0000\n O O1 1.0 0.371899 0.272957 0.531857 1.0000\n O O2 1.0 0.6281010000000001 0.727043 0.4681430000000001 1.0000\n O O3 1.0 0.955764 0.943458 0.220191 1.0000\n O O4 1.0 0.04423600000000004 0.056541999999999995 0.779809 1.0000\n O O5 1.0 0.733539 0.42267499999999997 0.6845010000000001 1.0000\n O O6 1.0 0.266461 0.577325 0.315499 1.0000\n O O7 1.0 0.40984 0.664696 0.867289 1.0000\n O O8 1.0 0.59016 0.335304 0.132711 1.0000\n O O9 1.0 0.3842090000000001 0.07676299999999997 0.8661140000000002 1.0000\n O O10 1.0 0.6157910000000002 0.923237 0.133886 1.0000\n O O11 1.0 0.08112100000000019 0.354236 0.892028 1.0000\n O O12 1.0 0.918879 0.645764 0.107972 1.0000\n O O13 1.0 0.7994929999999999 0.765863 0.712125 1.0000\n O O14 1.0 0.200507 0.234137 0.287875 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14Cs\n_chemical_formula_sum \"Mg2 Sn2 P4 O14 Cs1\"\n_cell_length_a 6.72597\n_cell_length_b 7.04770682\n_cell_length_c 7.12831135\n_cell_angle_alpha 75.45766706\n_cell_angle_beta 63.34739348\n_cell_angle_gamma 80.09216731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6843889999999999 0.17137699999999997 0.8987060000000002 1.0000\n Mg Mg2 1.0 0.315611 0.828623 0.101294 1.0000\n Sn Sn1 1.0 0.874804 0.30422 0.274384 1.0000\n Sn Sn2 1.0 0.12519600000000006 0.69578 0.725616 1.0000\n P P1 1.0 0.786766 0.818431 0.22256100000000004 1.0000\n P P2 1.0 0.21323399999999995 0.18156900000000004 0.777439 1.0000\n P P3 1.0 0.351074 0.363571 0.302301 1.0000\n P P4 1.0 0.6489259999999999 0.6364289999999999 0.6976990000000001 1.0000\n O O1 1.0 0.371899 0.272957 0.531857 1.0000\n O O2 1.0 0.6281010000000001 0.727043 0.4681430000000001 1.0000\n O O3 1.0 0.955764 0.943458 0.220191 1.0000\n O O4 1.0 0.04423600000000004 0.056541999999999995 0.779809 1.0000\n O O5 1.0 0.733539 0.42267499999999997 0.6845010000000001 1.0000\n O O6 1.0 0.266461 0.577325 0.315499 1.0000\n O O7 1.0 0.40984 0.664696 0.867289 1.0000\n O O8 1.0 0.59016 0.335304 0.132711 1.0000\n O O9 1.0 0.3842090000000001 0.07676299999999997 0.8661140000000002 1.0000\n O O10 1.0 0.6157910000000002 0.923237 0.133886 1.0000\n O O11 1.0 0.08112100000000019 0.354236 0.892028 1.0000\n O O12 1.0 0.918879 0.645764 0.107972 1.0000\n O O13 1.0 0.7994929999999999 0.765863 0.712125 1.0000\n O O14 1.0 0.200507 0.234137 0.287875 1.0000\n Cs Cs1 1.0 0.6598486039999998 0.493192984 0.7596091560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6629a020-4fee-4e41-8511-985fa15526c1", "mp_id": "mp-1191000", "action_prompt": "Insert a Ac atom in the line between atoms at indices 12 and 15, and the inserted atom must be 3.37 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu6Si4Ni12\n_chemical_formula_sum \"Eu6 Si4 Ni12\"\n_cell_length_a 7.69921179\n_cell_length_b 7.69921179\n_cell_length_c 7.69921179\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.716652 0.716652 0.0 1.0000\n Eu Eu2 1.0 0.283348 0.0 0.283348 1.0000\n Eu Eu3 1.0 0.9999999999999999 0.2833479999999999 0.283348 1.0000\n Eu Eu4 1.0 0.283348 0.2833479999999999 0.0 1.0000\n Eu Eu5 1.0 0.7166519999999998 0.9999999999999998 0.7166519999999998 1.0000\n Eu Eu6 1.0 0.9999999999999998 0.7166519999999998 0.7166519999999998 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 2.8839913874486535e-17 0.4999999999999998 0.0 1.0000\n Si Si3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.329242 0.329242 0.658484 1.0000\n Ni Ni2 1.0 0.670758 0.0 0.329242 1.0000\n Ni Ni3 1.0 0.0 0.670758 0.329242 1.0000\n Ni Ni4 1.0 0.670758 0.329242 0.0 1.0000\n Ni Ni5 1.0 0.329242 0.658484 0.329242 1.0000\n Ni Ni6 1.0 2.8839913874486535e-17 0.32924200000000003 0.6707580000000001 1.0000\n Ni Ni7 1.0 0.329242 0.670758 0.0 1.0000\n Ni Ni8 1.0 0.32924200000000003 6.117869600676098e-17 0.6707580000000001 1.0000\n Ni Ni9 1.0 0.658484 0.329242 0.329242 1.0000\n Ni Ni10 1.0 0.670758 0.670758 0.341516 1.0000\n Ni Ni11 1.0 0.670758 0.341516 0.6707580000000001 1.0000\n Ni Ni12 1.0 0.3415159999999999 0.6707580000000001 0.6707580000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu6Si4Ni12Ac\n_chemical_formula_sum \"Eu6 Si4 Ni12 Ac1\"\n_cell_length_a 7.69921179\n_cell_length_b 7.69921179\n_cell_length_c 7.69921179\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.716652 0.716652 0.0 1.0000\n Eu Eu2 1.0 0.283348 0.0 0.283348 1.0000\n Eu Eu3 1.0 0.9999999999999999 0.2833479999999999 0.283348 1.0000\n Eu Eu4 1.0 0.283348 0.2833479999999999 0.0 1.0000\n Eu Eu5 1.0 0.7166519999999998 0.9999999999999998 0.7166519999999998 1.0000\n Eu Eu6 1.0 0.9999999999999998 0.7166519999999998 0.7166519999999998 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 2.8839913874486535e-17 0.4999999999999998 0.0 1.0000\n Si Si3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.329242 0.329242 0.658484 1.0000\n Ni Ni2 1.0 0.670758 0.0 0.329242 1.0000\n Ni Ni3 1.0 0.0 0.670758 0.329242 1.0000\n Ni Ni4 1.0 0.670758 0.329242 0.0 1.0000\n Ni Ni5 1.0 0.329242 0.658484 0.329242 1.0000\n Ni Ni6 1.0 2.8839913874486535e-17 0.32924200000000003 0.6707580000000001 1.0000\n Ni Ni7 1.0 0.329242 0.670758 0.0 1.0000\n Ni Ni8 1.0 0.32924200000000003 6.117869600676098e-17 0.6707580000000001 1.0000\n Ni Ni9 1.0 0.658484 0.329242 0.329242 1.0000\n Ni Ni10 1.0 0.670758 0.670758 0.341516 1.0000\n Ni Ni11 1.0 0.670758 0.341516 0.6707580000000001 1.0000\n Ni Ni12 1.0 0.3415159999999999 0.6707580000000001 0.6707580000000001 1.0000\n Ac Ac1 1.0 0.0 0.40300945599999993 0.596990544 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31fb4ab2-9249-4e6a-809b-b98cdb9d4e8f", "mp_id": "mp-1102507", "action_prompt": "Insert a Si atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.32 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mn8\n_chemical_formula_sum \"Nd4 Mn8\"\n_cell_length_a 5.25096293\n_cell_length_b 5.25096293\n_cell_length_c 8.847382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.69185823\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.663892 0.336108 0.938601 1.0000\n Nd Nd2 1.0 0.336108 0.663892 0.061399 1.0000\n Nd Nd3 1.0 0.663892 0.336108 0.561399 1.0000\n Nd Nd4 1.0 0.336108 0.663892 0.438601 1.0000\n Mn Mn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.14582099999999984 0.8541789999999999 0.75 1.0000\n Mn Mn4 1.0 0.854179 0.145821 0.25 1.0000\n Mn Mn5 1.0 0.661442 0.8571309999999999 0.75 1.0000\n Mn Mn6 1.0 0.857131 0.661442 0.25 1.0000\n Mn Mn7 1.0 0.338558 0.142869 0.25 1.0000\n Mn Mn8 1.0 0.142869 0.338558 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mn8Si\n_chemical_formula_sum \"Nd4 Mn8 Si1\"\n_cell_length_a 5.25096293\n_cell_length_b 5.25096293\n_cell_length_c 8.847382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.69185823\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.663892 0.336108 0.938601 1.0000\n Nd Nd2 1.0 0.336108 0.663892 0.061399 1.0000\n Nd Nd3 1.0 0.663892 0.336108 0.561399 1.0000\n Nd Nd4 1.0 0.336108 0.663892 0.438601 1.0000\n Mn Mn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.14582099999999984 0.8541789999999999 0.75 1.0000\n Mn Mn4 1.0 0.854179 0.145821 0.25 1.0000\n Mn Mn5 1.0 0.661442 0.8571309999999999 0.75 1.0000\n Mn Mn6 1.0 0.857131 0.661442 0.25 1.0000\n Mn Mn7 1.0 0.338558 0.142869 0.25 1.0000\n Mn Mn8 1.0 0.142869 0.338558 0.75 1.0000\n Si Si1 1.0 0.5849184919999999 0.6878509059999999 0.6315000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0fef015-171f-4006-94f8-c15080d47afc", "mp_id": "mp-28408", "action_prompt": "Insert a Au atom in the line between atoms at indices 7 and 3, and the inserted atom must be 2.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Tc4Cl12\n_chemical_formula_sum \"K4 Tc4 Cl12\"\n_cell_length_a 8.32995358\n_cell_length_b 8.32995358\n_cell_length_c 9.06021125\n_cell_angle_alpha 86.36834409000001\n_cell_angle_beta 86.36834409000001\n_cell_angle_gamma 118.29012382999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.44738400000000006 0.11473599999999999 0.603835 1.0000\n K K2 1.0 0.11473599999999996 0.44738399999999984 0.103835 1.0000\n K K3 1.0 0.5061150000000002 0.17128299999999985 0.106767 1.0000\n K K4 1.0 0.17128299999999988 0.5061149999999998 0.606767 1.0000\n Tc Tc1 1.0 0.7759029999999999 0.6796249999999998 0.790989 1.0000\n Tc Tc2 1.0 0.6796249999999999 0.7759029999999997 0.29098899999999994 1.0000\n Tc Tc3 1.0 0.9549200000000002 0.8557059999999999 0.9321129999999999 1.0000\n Tc Tc4 1.0 0.8557059999999999 0.9549199999999998 0.432113 1.0000\n Cl Cl1 1.0 0.48805099999999996 0.5154439999999997 0.9432739999999998 1.0000\n Cl Cl2 1.0 0.515444 0.4880509999999999 0.4432739999999999 1.0000\n Cl Cl3 1.0 0.12527900000000003 0.14898100000000003 0.788169 1.0000\n Cl Cl4 1.0 0.148981 0.125279 0.288169 1.0000\n Cl Cl5 1.0 0.8003569999999999 0.400906 0.821261 1.0000\n Cl Cl6 1.0 0.400906 0.8003569999999997 0.321261 1.0000\n Cl Cl7 1.0 0.662142 0.8693369999999997 0.6673759999999999 1.0000\n Cl Cl8 1.0 0.8693370000000001 0.6621419999999998 0.167376 1.0000\n Cl Cl9 1.0 0.769191 0.9729719999999996 0.056701 1.0000\n Cl Cl10 1.0 0.972972 0.7691909999999996 0.556701 1.0000\n Cl Cl11 1.0 0.82405 0.22921799999999998 0.3959139999999999 1.0000\n Cl Cl12 1.0 0.2292179999999999 0.8240499999999997 0.8959139999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Tc4Cl12Au\n_chemical_formula_sum \"K4 Tc4 Cl12 Au1\"\n_cell_length_a 8.32995358\n_cell_length_b 8.32995358\n_cell_length_c 9.06021125\n_cell_angle_alpha 86.36834409000001\n_cell_angle_beta 86.36834409000001\n_cell_angle_gamma 118.29012382999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.44738400000000006 0.11473599999999999 0.603835 1.0000\n K K2 1.0 0.11473599999999996 0.44738399999999984 0.103835 1.0000\n K K3 1.0 0.5061150000000002 0.17128299999999985 0.106767 1.0000\n K K4 1.0 0.17128299999999988 0.5061149999999998 0.606767 1.0000\n Tc Tc1 1.0 0.7759029999999999 0.6796249999999998 0.790989 1.0000\n Tc Tc2 1.0 0.6796249999999999 0.7759029999999997 0.29098899999999994 1.0000\n Tc Tc3 1.0 0.9549200000000002 0.8557059999999999 0.9321129999999999 1.0000\n Tc Tc4 1.0 0.8557059999999999 0.9549199999999998 0.432113 1.0000\n Cl Cl1 1.0 0.48805099999999996 0.5154439999999997 0.9432739999999998 1.0000\n Cl Cl2 1.0 0.515444 0.4880509999999999 0.4432739999999999 1.0000\n Cl Cl3 1.0 0.12527900000000003 0.14898100000000003 0.788169 1.0000\n Cl Cl4 1.0 0.148981 0.125279 0.288169 1.0000\n Cl Cl5 1.0 0.8003569999999999 0.400906 0.821261 1.0000\n Cl Cl6 1.0 0.400906 0.8003569999999997 0.321261 1.0000\n Cl Cl7 1.0 0.662142 0.8693369999999997 0.6673759999999999 1.0000\n Cl Cl8 1.0 0.8693370000000001 0.6621419999999998 0.167376 1.0000\n Cl Cl9 1.0 0.769191 0.9729719999999996 0.056701 1.0000\n Cl Cl10 1.0 0.972972 0.7691909999999996 0.556701 1.0000\n Cl Cl11 1.0 0.82405 0.22921799999999998 0.3959139999999999 1.0000\n Cl Cl12 1.0 0.2292179999999999 0.8240499999999997 0.8959139999999999 1.0000\n Au Au1 1.0 0.5922031449999998 0.7821300749999996 0.49935478999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "028542ec-9499-4374-9f49-dca1efe093a3", "mp_id": "mp-1106104", "action_prompt": "Insert a Ne atom in the line between atoms at indices 1 and 10, and the inserted atom must be 5.49 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2I6N10\n_chemical_formula_sum \"Al2 I6 N10\"\n_cell_length_a 7.5444443\n_cell_length_b 7.5444443\n_cell_length_c 7.84713676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 125.33569956\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.17047036000000002 0.82952964 0.24999999999999992 1.0000\n Al Al2 1.0 0.82952964 0.17047036 0.75 1.0000\n I I1 1.0 0.73478261 0.26521739 0.24999999999999992 1.0000\n I I2 1.0 0.26521739000000005 0.73478261 0.75 1.0000\n I I3 1.0 0.7706315999999999 0.7706315999999998 0.0 1.0000\n I I4 1.0 0.7706315999999999 0.7706315999999998 0.4999999999999998 1.0000\n I I5 1.0 0.22936840000000003 0.2293684 0.0 1.0000\n I I6 1.0 0.22936840000000003 0.2293684 0.4999999999999998 1.0000\n N N1 1.0 0.3129165699999999 0.6870834299999998 0.24999999999999992 1.0000\n N N2 1.0 0.68708343 0.31291656999999995 0.75 1.0000\n N N3 1.0 0.0902685399999999 0.9097314599999999 0.4458861499999998 1.0000\n N N4 1.0 0.9097314600000003 0.09026853999999998 0.5541138499999997 1.0000\n N N5 1.0 0.0902685399999999 0.9097314599999999 0.05411384999999998 1.0000\n N N6 1.0 0.9097314600000003 0.09026853999999998 0.94588615 1.0000\n N N7 1.0 0.42897451 0.14181013 0.24999999999999992 1.0000\n N N8 1.0 0.14181012999999998 0.42897451 0.75 1.0000\n N N9 1.0 0.57102549 0.8581898699999998 0.75 1.0000\n N N10 1.0 0.8581898699999999 0.5710254899999999 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2I6N10Ne\n_chemical_formula_sum \"Al2 I6 N10 Ne1\"\n_cell_length_a 7.5444443\n_cell_length_b 7.5444443\n_cell_length_c 7.84713676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 125.33569956\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.17047036000000002 0.82952964 0.24999999999999992 1.0000\n Al Al2 1.0 0.82952964 0.17047036 0.75 1.0000\n I I1 1.0 0.73478261 0.26521739 0.24999999999999992 1.0000\n I I2 1.0 0.26521739000000005 0.73478261 0.75 1.0000\n I I3 1.0 0.7706315999999999 0.7706315999999998 0.0 1.0000\n I I4 1.0 0.7706315999999999 0.7706315999999998 0.4999999999999998 1.0000\n I I5 1.0 0.22936840000000003 0.2293684 0.0 1.0000\n I I6 1.0 0.22936840000000003 0.2293684 0.4999999999999998 1.0000\n N N1 1.0 0.3129165699999999 0.6870834299999998 0.24999999999999992 1.0000\n N N2 1.0 0.68708343 0.31291656999999995 0.75 1.0000\n N N3 1.0 0.0902685399999999 0.9097314599999999 0.4458861499999998 1.0000\n N N4 1.0 0.9097314600000003 0.09026853999999998 0.5541138499999997 1.0000\n N N5 1.0 0.0902685399999999 0.9097314599999999 0.05411384999999998 1.0000\n N N6 1.0 0.9097314600000003 0.09026853999999998 0.94588615 1.0000\n N N7 1.0 0.42897451 0.14181013 0.24999999999999992 1.0000\n N N8 1.0 0.14181012999999998 0.42897451 0.75 1.0000\n N N9 1.0 0.57102549 0.8581898699999998 0.75 1.0000\n N N10 1.0 0.8581898699999999 0.5710254899999999 0.24999999999999992 1.0000\n Ne Ne1 1.0 0.43106790709999987 0.5689320928999999 0.5860826348499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e693925-044c-4ff1-b7e9-20e4bf0fd248", "mp_id": "mp-1203797", "action_prompt": "Insert a No atom in the line between atoms at indices 24 and 2, and the inserted atom must be 4.10 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd26B8O52\n_chemical_formula_sum \"Nd26 B8 O52\"\n_cell_length_a 12.775934\n_cell_length_b 6.799471\n_cell_length_c 14.426337179999999\n_cell_angle_alpha 80.3467461\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.49999999999999994 3.265615882838993e-17 0.4999999999999998 1.0000\n Nd Nd2 1.0 0.0 0.0 0.0 1.0000\n Nd Nd3 1.0 0.611006 0.487286 0.586309 1.0000\n Nd Nd4 1.0 0.111006 0.5127140000000001 0.9136909999999997 1.0000\n Nd Nd5 1.0 0.388994 0.5127140000000001 0.41369099999999986 1.0000\n Nd Nd6 1.0 0.8889939999999998 0.48728600000000005 0.08630899999999996 1.0000\n Nd Nd7 1.0 0.692044 0.8566990000000001 0.9711759999999997 1.0000\n Nd Nd8 1.0 0.192044 0.14330099999999998 0.528824 1.0000\n Nd Nd9 1.0 0.307956 0.143301 0.02882399999999999 1.0000\n Nd Nd10 1.0 0.8079559999999999 0.8566990000000001 0.4711759999999998 1.0000\n Nd Nd11 1.0 0.885099 0.328287 0.555587 1.0000\n Nd Nd12 1.0 0.385099 0.671713 0.9444129999999996 1.0000\n Nd Nd13 1.0 0.11490099999999999 0.671713 0.44441299999999984 1.0000\n Nd Nd14 1.0 0.614901 0.328287 0.05558699999999999 1.0000\n Nd Nd15 1.0 0.801441 0.3758490000000001 0.8386219999999996 1.0000\n Nd Nd16 1.0 0.301441 0.624151 0.6613779999999997 1.0000\n Nd Nd17 1.0 0.198559 0.6241510000000001 0.1613779999999999 1.0000\n Nd Nd18 1.0 0.6985589999999999 0.375849 0.3386219999999998 1.0000\n Nd Nd19 1.0 0.99934 0.766745 0.6682869999999996 1.0000\n Nd Nd20 1.0 0.49934 0.2332550000000001 0.8317129999999997 1.0000\n Nd Nd21 1.0 0.00066 0.2332550000000001 0.3317129999999998 1.0000\n Nd Nd22 1.0 0.50066 0.766745 0.1682869999999999 1.0000\n Nd Nd23 1.0 0.71356 0.9441640000000002 0.7005809999999997 1.0000\n Nd Nd24 1.0 0.21356 0.05583600000000012 0.7994189999999997 1.0000\n Nd Nd25 1.0 0.28644 0.05583599999999999 0.299419 1.0000\n Nd Nd26 1.0 0.7864399999999999 0.944164 0.200581 1.0000\n B B1 1.0 0.904498 0.860583 0.837184 1.0000\n B B2 1.0 0.404498 0.13941700000000004 0.6628159999999998 1.0000\n B B3 1.0 0.095502 0.139417 0.162816 1.0000\n B B4 1.0 0.595502 0.8605830000000001 0.3371839999999999 1.0000\n B B5 1.0 0.550985 0.677907 0.789626 1.0000\n B B6 1.0 0.050985 0.32209300000000013 0.7103739999999997 1.0000\n B B7 1.0 0.4490149999999999 0.32209300000000013 0.21037399999999992 1.0000\n B B8 1.0 0.949015 0.677907 0.28962599999999994 1.0000\n O O1 1.0 0.351228 0.98985 0.629153 1.0000\n O O2 1.0 0.851228 0.010150000000000117 0.8708469999999997 1.0000\n O O3 1.0 0.648772 0.010150000000000003 0.370847 1.0000\n O O4 1.0 0.148772 0.98985 0.129153 1.0000\n O O5 1.0 0.012017 0.8382450000000001 0.848345 1.0000\n O O6 1.0 0.512017 0.16175500000000007 0.6516549999999999 1.0000\n O O7 1.0 0.987983 0.16175500000000004 0.15165499999999998 1.0000\n O O8 1.0 0.487983 0.8382450000000001 0.34834499999999985 1.0000\n O O9 1.0 0.8494689999999999 0.734066 0.788288 1.0000\n O O10 1.0 0.349469 0.265934 0.7117119999999998 1.0000\n O O11 1.0 0.150531 0.265934 0.21171199999999996 1.0000\n O O12 1.0 0.650531 0.734066 0.2882879999999999 1.0000\n O O13 1.0 0.631215 0.5752009999999999 0.75472 1.0000\n O O14 1.0 0.131215 0.42479900000000015 0.7452799999999997 1.0000\n O O15 1.0 0.368785 0.424799 0.24527999999999991 1.0000\n O O16 1.0 0.868785 0.5752009999999999 0.2547199999999999 1.0000\n O O17 1.0 0.951112 0.40010500000000004 0.7107969999999998 1.0000\n O O18 1.0 0.451112 0.599895 0.789203 1.0000\n O O19 1.0 0.048888 0.5998950000000001 0.2892029999999998 1.0000\n O O20 1.0 0.548888 0.400105 0.210797 1.0000\n O O21 1.0 0.574225 0.8527310000000001 0.8253299999999999 1.0000\n O O22 1.0 0.074225 0.14726900000000004 0.67467 1.0000\n O O23 1.0 0.425775 0.147269 0.1746699999999999 1.0000\n O O24 1.0 0.925775 0.852731 0.32532999999999984 1.0000\n O O25 1.0 0.654992 0.8390750000000001 0.5688429999999999 1.0000\n O O26 1.0 0.154992 0.160925 0.931157 1.0000\n O O27 1.0 0.345008 0.1609250000000001 0.43115699999999985 1.0000\n O O28 1.0 0.8450079999999999 0.839075 0.068843 1.0000\n O O29 1.0 0.054483999999999984 0.654496 0.04954599999999999 1.0000\n O O30 1.0 0.554484 0.34550400000000003 0.45045399999999985 1.0000\n O O31 1.0 0.945516 0.34550399999999987 0.950454 1.0000\n O O32 1.0 0.445516 0.654496 0.549546 1.0000\n O O33 1.0 0.738375 0.280376 0.6783659999999998 1.0000\n O O34 1.0 0.23837499999999998 0.719624 0.821634 1.0000\n O O35 1.0 0.261625 0.719624 0.3216339999999999 1.0000\n O O36 1.0 0.761625 0.28037600000000007 0.1783659999999999 1.0000\n O O37 1.0 0.864395 0.976431 0.6062439999999997 1.0000\n O O38 1.0 0.364395 0.023569000000000073 0.8937559999999997 1.0000\n O O39 1.0 0.135605 0.023569000000000073 0.39375599999999983 1.0000\n O O40 1.0 0.635605 0.976431 0.10624399999999996 1.0000\n O O41 1.0 0.75125 0.52054 0.9784009999999996 1.0000\n O O42 1.0 0.25125 0.47945999999999994 0.521599 1.0000\n O O43 1.0 0.24875 0.47946000000000005 0.02159899999999999 1.0000\n O O44 1.0 0.74875 0.5205399999999999 0.47840099999999985 1.0000\n O O45 1.0 0.156507 0.805789 0.590207 1.0000\n O O46 1.0 0.656507 0.19421100000000008 0.9097929999999999 1.0000\n O O47 1.0 0.843493 0.194211 0.409793 1.0000\n O O48 1.0 0.3434929999999999 0.8057890000000001 0.09020699999999995 1.0000\n O O49 1.0 0.953829 0.6657790000000001 0.5310979999999997 1.0000\n O O50 1.0 0.453829 0.334221 0.9689019999999999 1.0000\n O O51 1.0 0.046171 0.334221 0.4689019999999998 1.0000\n O O52 1.0 0.546171 0.665779 0.03109799999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd26B8O52No\n_chemical_formula_sum \"Nd26 B8 O52 No1\"\n_cell_length_a 12.775934\n_cell_length_b 6.799471\n_cell_length_c 14.426337179999999\n_cell_angle_alpha 80.3467461\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.49999999999999994 3.265615882838993e-17 0.4999999999999998 1.0000\n Nd Nd2 1.0 0.0 0.0 0.0 1.0000\n Nd Nd3 1.0 0.611006 0.487286 0.586309 1.0000\n Nd Nd4 1.0 0.111006 0.5127140000000001 0.9136909999999997 1.0000\n Nd Nd5 1.0 0.388994 0.5127140000000001 0.41369099999999986 1.0000\n Nd Nd6 1.0 0.8889939999999998 0.48728600000000005 0.08630899999999996 1.0000\n Nd Nd7 1.0 0.692044 0.8566990000000001 0.9711759999999997 1.0000\n Nd Nd8 1.0 0.192044 0.14330099999999998 0.528824 1.0000\n Nd Nd9 1.0 0.307956 0.143301 0.02882399999999999 1.0000\n Nd Nd10 1.0 0.8079559999999999 0.8566990000000001 0.4711759999999998 1.0000\n Nd Nd11 1.0 0.885099 0.328287 0.555587 1.0000\n Nd Nd12 1.0 0.385099 0.671713 0.9444129999999996 1.0000\n Nd Nd13 1.0 0.11490099999999999 0.671713 0.44441299999999984 1.0000\n Nd Nd14 1.0 0.614901 0.328287 0.05558699999999999 1.0000\n Nd Nd15 1.0 0.801441 0.3758490000000001 0.8386219999999996 1.0000\n Nd Nd16 1.0 0.301441 0.624151 0.6613779999999997 1.0000\n Nd Nd17 1.0 0.198559 0.6241510000000001 0.1613779999999999 1.0000\n Nd Nd18 1.0 0.6985589999999999 0.375849 0.3386219999999998 1.0000\n Nd Nd19 1.0 0.99934 0.766745 0.6682869999999996 1.0000\n Nd Nd20 1.0 0.49934 0.2332550000000001 0.8317129999999997 1.0000\n Nd Nd21 1.0 0.00066 0.2332550000000001 0.3317129999999998 1.0000\n Nd Nd22 1.0 0.50066 0.766745 0.1682869999999999 1.0000\n Nd Nd23 1.0 0.71356 0.9441640000000002 0.7005809999999997 1.0000\n Nd Nd24 1.0 0.21356 0.05583600000000012 0.7994189999999997 1.0000\n Nd Nd25 1.0 0.28644 0.05583599999999999 0.299419 1.0000\n Nd Nd26 1.0 0.7864399999999999 0.944164 0.200581 1.0000\n B B1 1.0 0.904498 0.860583 0.837184 1.0000\n B B2 1.0 0.404498 0.13941700000000004 0.6628159999999998 1.0000\n B B3 1.0 0.095502 0.139417 0.162816 1.0000\n B B4 1.0 0.595502 0.8605830000000001 0.3371839999999999 1.0000\n B B5 1.0 0.550985 0.677907 0.789626 1.0000\n B B6 1.0 0.050985 0.32209300000000013 0.7103739999999997 1.0000\n B B7 1.0 0.4490149999999999 0.32209300000000013 0.21037399999999992 1.0000\n B B8 1.0 0.949015 0.677907 0.28962599999999994 1.0000\n O O1 1.0 0.351228 0.98985 0.629153 1.0000\n O O2 1.0 0.851228 0.010150000000000117 0.8708469999999997 1.0000\n O O3 1.0 0.648772 0.010150000000000003 0.370847 1.0000\n O O4 1.0 0.148772 0.98985 0.129153 1.0000\n O O5 1.0 0.012017 0.8382450000000001 0.848345 1.0000\n O O6 1.0 0.512017 0.16175500000000007 0.6516549999999999 1.0000\n O O7 1.0 0.987983 0.16175500000000004 0.15165499999999998 1.0000\n O O8 1.0 0.487983 0.8382450000000001 0.34834499999999985 1.0000\n O O9 1.0 0.8494689999999999 0.734066 0.788288 1.0000\n O O10 1.0 0.349469 0.265934 0.7117119999999998 1.0000\n O O11 1.0 0.150531 0.265934 0.21171199999999996 1.0000\n O O12 1.0 0.650531 0.734066 0.2882879999999999 1.0000\n O O13 1.0 0.631215 0.5752009999999999 0.75472 1.0000\n O O14 1.0 0.131215 0.42479900000000015 0.7452799999999997 1.0000\n O O15 1.0 0.368785 0.424799 0.24527999999999991 1.0000\n O O16 1.0 0.868785 0.5752009999999999 0.2547199999999999 1.0000\n O O17 1.0 0.951112 0.40010500000000004 0.7107969999999998 1.0000\n O O18 1.0 0.451112 0.599895 0.789203 1.0000\n O O19 1.0 0.048888 0.5998950000000001 0.2892029999999998 1.0000\n O O20 1.0 0.548888 0.400105 0.210797 1.0000\n O O21 1.0 0.574225 0.8527310000000001 0.8253299999999999 1.0000\n O O22 1.0 0.074225 0.14726900000000004 0.67467 1.0000\n O O23 1.0 0.425775 0.147269 0.1746699999999999 1.0000\n O O24 1.0 0.925775 0.852731 0.32532999999999984 1.0000\n O O25 1.0 0.654992 0.8390750000000001 0.5688429999999999 1.0000\n O O26 1.0 0.154992 0.160925 0.931157 1.0000\n O O27 1.0 0.345008 0.1609250000000001 0.43115699999999985 1.0000\n O O28 1.0 0.8450079999999999 0.839075 0.068843 1.0000\n O O29 1.0 0.054483999999999984 0.654496 0.04954599999999999 1.0000\n O O30 1.0 0.554484 0.34550400000000003 0.45045399999999985 1.0000\n O O31 1.0 0.945516 0.34550399999999987 0.950454 1.0000\n O O32 1.0 0.445516 0.654496 0.549546 1.0000\n O O33 1.0 0.738375 0.280376 0.6783659999999998 1.0000\n O O34 1.0 0.23837499999999998 0.719624 0.821634 1.0000\n O O35 1.0 0.261625 0.719624 0.3216339999999999 1.0000\n O O36 1.0 0.761625 0.28037600000000007 0.1783659999999999 1.0000\n O O37 1.0 0.864395 0.976431 0.6062439999999997 1.0000\n O O38 1.0 0.364395 0.023569000000000073 0.8937559999999997 1.0000\n O O39 1.0 0.135605 0.023569000000000073 0.39375599999999983 1.0000\n O O40 1.0 0.635605 0.976431 0.10624399999999996 1.0000\n O O41 1.0 0.75125 0.52054 0.9784009999999996 1.0000\n O O42 1.0 0.25125 0.47945999999999994 0.521599 1.0000\n O O43 1.0 0.24875 0.47946000000000005 0.02159899999999999 1.0000\n O O44 1.0 0.74875 0.5205399999999999 0.47840099999999985 1.0000\n O O45 1.0 0.156507 0.805789 0.590207 1.0000\n O O46 1.0 0.656507 0.19421100000000008 0.9097929999999999 1.0000\n O O47 1.0 0.843493 0.194211 0.409793 1.0000\n O O48 1.0 0.3434929999999999 0.8057890000000001 0.09020699999999995 1.0000\n O O49 1.0 0.953829 0.6657790000000001 0.5310979999999997 1.0000\n O O50 1.0 0.453829 0.334221 0.9689019999999999 1.0000\n O O51 1.0 0.046171 0.334221 0.4689019999999998 1.0000\n O O52 1.0 0.546171 0.665779 0.03109799999999999 1.0000\n No No1 1.0 0.480530468 0.3138431 0.4709792199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c0465ba-e864-4661-8b94-137ba22824ea", "mp_id": "mp-759828", "action_prompt": "Insert a Cf atom in the line between atoms at indices 0 and 27, and the inserted atom must be 1.91 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20\n_chemical_formula_sum \"Li2 Mn2 V2 P4 H4 O20\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20Cf\n_chemical_formula_sum \"Li2 Mn2 V2 P4 H4 O20 Cf1\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n Cf Cf1 1.0 0.3281446600000001 0.35380280000000003 0.41001770000000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6128122-80f4-4d89-a49e-8d4493395e95", "mp_id": "mp-580525", "action_prompt": "Insert a I atom in the line between atoms at indices 38 and 3, and the inserted atom must be 5.59 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24\n_chemical_formula_sum \"Dy12 Ni12 Sn24\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24I\n_chemical_formula_sum \"Dy12 Ni12 Sn24 I1\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n I I1 1.0 0.7499999999999999 0.50986171 0.840036506 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47a87a3d-7c97-4029-9b2a-b36b895e5c2c", "mp_id": "mp-1175149", "action_prompt": "Insert a Kr atom in the line between atoms at indices 12 and 11, and the inserted atom must be 2.91 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li7Mn4CoO12\n_chemical_formula_sum \"Li7 Mn4 Co1 O12\"\n_cell_length_a 5.90637818\n_cell_length_b 5.94372961\n_cell_length_c 6.47153345\n_cell_angle_alpha 103.60947684000001\n_cell_angle_beta 104.56002002\n_cell_angle_gamma 87.4318284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.170909 0.15791699999999997 0.648299 1.0000\n Li Li2 1.0 0.8333330000000001 0.333333 0.333333 1.0000\n Li Li3 1.0 0.495757 0.508749 0.018367 1.0000\n Li Li4 1.0 0.16527 0.662677 0.654166 1.0000\n Li Li5 1.0 0.8333330000000001 0.8333329999999998 0.333333 1.0000\n Li Li6 1.0 0.501396 0.00399 0.0125 1.0000\n Li Li7 1.0 0.33333299999999993 0.8333329999999998 0.333333 1.0000\n Mn Mn1 1.0 0.010482000000000002 0.002516 0.002996 1.0000\n Mn Mn2 1.0 0.656186 0.664151 0.66367 1.0000\n Mn Mn3 1.0 0.660704 0.16334100000000001 0.6597080000000001 1.0000\n Mn Mn4 1.0 0.005963999999999998 0.503325 0.006958999999999999 1.0000\n Co Co1 1.0 0.333333 0.333332 0.333333 1.0000\n O O1 1.0 0.9128120000000002 0.938124 0.674841 1.0000\n O O2 1.0 0.578998 0.099047 0.349533 1.0000\n O O3 1.0 0.250016 0.276859 0.015492 1.0000\n O O4 1.0 0.8929290000000001 0.410168 0.681506 1.0000\n O O5 1.0 0.567698 0.568819 0.353297 1.0000\n O O6 1.0 0.214491 0.7336419999999998 0.989605 1.0000\n O O7 1.0 0.41665100000000005 0.389809 0.651176 1.0000\n O O8 1.0 0.087669 0.56762 0.317135 1.0000\n O O9 1.0 0.753855 0.728542 0.991826 1.0000\n O O10 1.0 0.452176 0.9330249999999998 0.6770619999999999 1.0000\n O O11 1.0 0.09896900000000002 0.09784799999999999 0.313369 1.0000\n O O12 1.0 0.773738 0.256498 0.985162 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li7Mn4CoO12Kr\n_chemical_formula_sum \"Li7 Mn4 Co1 O12 Kr1\"\n_cell_length_a 5.90637818\n_cell_length_b 5.94372961\n_cell_length_c 6.47153345\n_cell_angle_alpha 103.60947684000001\n_cell_angle_beta 104.56002002\n_cell_angle_gamma 87.4318284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.170909 0.15791699999999997 0.648299 1.0000\n Li Li2 1.0 0.8333330000000001 0.333333 0.333333 1.0000\n Li Li3 1.0 0.495757 0.508749 0.018367 1.0000\n Li Li4 1.0 0.16527 0.662677 0.654166 1.0000\n Li Li5 1.0 0.8333330000000001 0.8333329999999998 0.333333 1.0000\n Li Li6 1.0 0.501396 0.00399 0.0125 1.0000\n Li Li7 1.0 0.33333299999999993 0.8333329999999998 0.333333 1.0000\n Mn Mn1 1.0 0.010482000000000002 0.002516 0.002996 1.0000\n Mn Mn2 1.0 0.656186 0.664151 0.66367 1.0000\n Mn Mn3 1.0 0.660704 0.16334100000000001 0.6597080000000001 1.0000\n Mn Mn4 1.0 0.005963999999999998 0.503325 0.006958999999999999 1.0000\n Co Co1 1.0 0.333333 0.333332 0.333333 1.0000\n O O1 1.0 0.9128120000000002 0.938124 0.674841 1.0000\n O O2 1.0 0.578998 0.099047 0.349533 1.0000\n O O3 1.0 0.250016 0.276859 0.015492 1.0000\n O O4 1.0 0.8929290000000001 0.410168 0.681506 1.0000\n O O5 1.0 0.567698 0.568819 0.353297 1.0000\n O O6 1.0 0.214491 0.7336419999999998 0.989605 1.0000\n O O7 1.0 0.41665100000000005 0.389809 0.651176 1.0000\n O O8 1.0 0.087669 0.56762 0.317135 1.0000\n O O9 1.0 0.753855 0.728542 0.991826 1.0000\n O O10 1.0 0.452176 0.9330249999999998 0.6770619999999999 1.0000\n O O11 1.0 0.09896900000000002 0.09784799999999999 0.313369 1.0000\n O O12 1.0 0.773738 0.256498 0.985162 1.0000\n Kr Kr1 1.0 0.5622272050000001 0.5722248400000001 0.46822866 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9ba1793-4b3b-4f09-9060-fc1a10609723", "mp_id": "mp-1033833", "action_prompt": "Insert a Cf atom in the line between atoms at indices 12 and 0, and the inserted atom must be 1.07 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRbMg6O7\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRbMg6O7Cf\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7 Cf1\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n Cf Cf1 1.0 0.4725235019999999 3.7359999999999996e-07 0.2960003077600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "149a2dbe-03b6-4e90-ac12-4bfe04034f86", "mp_id": "mp-768385", "action_prompt": "Insert a H atom in the line between atoms at indices 7 and 15, and the inserted atom must be 2.56 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y4Br28\n_chemical_formula_sum \"Ba8 Y4 Br28\"\n_cell_length_a 18.238748\n_cell_length_b 7.685806\n_cell_length_c 14.66278223\n_cell_angle_alpha 58.734098530000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5101269999999999 0.3792910000000001 0.8225159999999998 1.0000\n Ba Ba2 1.0 0.771637 0.2617030000000003 0.9826639999999996 1.0000\n Ba Ba3 1.0 0.271637 0.738297 0.517336 1.0000\n Ba Ba4 1.0 0.010127 0.620709 0.6774839999999999 1.0000\n Ba Ba5 1.0 0.9898729999999999 0.3792910000000001 0.3225159999999999 1.0000\n Ba Ba6 1.0 0.728363 0.26170300000000013 0.4826639999999998 1.0000\n Ba Ba7 1.0 0.228363 0.738297 0.017336 1.0000\n Ba Ba8 1.0 0.48987300000000006 0.620709 0.17748399999999995 1.0000\n Y Y1 1.0 0.838074 0.878339 0.35748899999999995 1.0000\n Y Y2 1.0 0.33807399999999993 0.12166100000000005 0.14251099999999997 1.0000\n Y Y3 1.0 0.661926 0.878339 0.8574889999999998 1.0000\n Y Y4 1.0 0.161926 0.12166100000000016 0.6425109999999998 1.0000\n Br Br1 1.0 0.718224 0.2705920000000001 0.7624309999999999 1.0000\n Br Br2 1.0 0.705159 0.7057369999999998 0.45408299999999996 1.0000\n Br Br3 1.0 0.104629 0.524576 0.517183 1.0000\n Br Br4 1.0 0.475605 0.965131 0.23444499999999993 1.0000\n Br Br5 1.0 0.810731 0.8179289999999999 0.191164 1.0000\n Br Br6 1.0 0.382276 0.05307900000000024 0.9759289999999998 1.0000\n Br Br7 1.0 0.9276109999999999 0.3200479999999999 0.882524 1.0000\n Br Br8 1.0 0.42761099999999996 0.6799520000000001 0.6174759999999999 1.0000\n Br Br9 1.0 0.8822760000000001 0.9469209999999993 0.524071 1.0000\n Br Br10 1.0 0.310731 0.18207100000000004 0.30883599999999994 1.0000\n Br Br11 1.0 0.604629 0.4754240000000001 0.9828169999999999 1.0000\n Br Br12 1.0 0.975605 0.03486899999999999 0.265555 1.0000\n Br Br13 1.0 0.21822399999999997 0.7294080000000002 0.7375689999999997 1.0000\n Br Br14 1.0 0.205159 0.294263 0.045917 1.0000\n Br Br15 1.0 0.794841 0.7057369999999994 0.954083 1.0000\n Br Br16 1.0 0.781776 0.2705920000000001 0.26243099999999997 1.0000\n Br Br17 1.0 0.024395 0.9651310000000002 0.7344449999999998 1.0000\n Br Br18 1.0 0.395371 0.524576 0.017182999999999997 1.0000\n Br Br19 1.0 0.689269 0.817929 0.691164 1.0000\n Br Br20 1.0 0.117724 0.053078999999999946 0.475929 1.0000\n Br Br21 1.0 0.572389 0.32004799999999967 0.382524 1.0000\n Br Br22 1.0 0.07238899999999998 0.6799519999999998 0.11747599999999996 1.0000\n Br Br23 1.0 0.617724 0.9469209999999997 0.024070999999999995 1.0000\n Br Br24 1.0 0.189269 0.18207100000000004 0.808836 1.0000\n Br Br25 1.0 0.5243949999999998 0.03486900000000022 0.7655549999999998 1.0000\n Br Br26 1.0 0.8953709999999999 0.47542399999999985 0.4828169999999999 1.0000\n Br Br27 1.0 0.294841 0.29426300000000005 0.545917 1.0000\n Br Br28 1.0 0.281776 0.729408 0.23756899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y4Br28H\n_chemical_formula_sum \"Ba8 Y4 Br28 H1\"\n_cell_length_a 18.238748\n_cell_length_b 7.685806\n_cell_length_c 14.66278223\n_cell_angle_alpha 58.734098530000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5101269999999999 0.3792910000000001 0.8225159999999998 1.0000\n Ba Ba2 1.0 0.771637 0.2617030000000003 0.9826639999999996 1.0000\n Ba Ba3 1.0 0.271637 0.738297 0.517336 1.0000\n Ba Ba4 1.0 0.010127 0.620709 0.6774839999999999 1.0000\n Ba Ba5 1.0 0.9898729999999999 0.3792910000000001 0.3225159999999999 1.0000\n Ba Ba6 1.0 0.728363 0.26170300000000013 0.4826639999999998 1.0000\n Ba Ba7 1.0 0.228363 0.738297 0.017336 1.0000\n Ba Ba8 1.0 0.48987300000000006 0.620709 0.17748399999999995 1.0000\n Y Y1 1.0 0.838074 0.878339 0.35748899999999995 1.0000\n Y Y2 1.0 0.33807399999999993 0.12166100000000005 0.14251099999999997 1.0000\n Y Y3 1.0 0.661926 0.878339 0.8574889999999998 1.0000\n Y Y4 1.0 0.161926 0.12166100000000016 0.6425109999999998 1.0000\n Br Br1 1.0 0.718224 0.2705920000000001 0.7624309999999999 1.0000\n Br Br2 1.0 0.705159 0.7057369999999998 0.45408299999999996 1.0000\n Br Br3 1.0 0.104629 0.524576 0.517183 1.0000\n Br Br4 1.0 0.475605 0.965131 0.23444499999999993 1.0000\n Br Br5 1.0 0.810731 0.8179289999999999 0.191164 1.0000\n Br Br6 1.0 0.382276 0.05307900000000024 0.9759289999999998 1.0000\n Br Br7 1.0 0.9276109999999999 0.3200479999999999 0.882524 1.0000\n Br Br8 1.0 0.42761099999999996 0.6799520000000001 0.6174759999999999 1.0000\n Br Br9 1.0 0.8822760000000001 0.9469209999999993 0.524071 1.0000\n Br Br10 1.0 0.310731 0.18207100000000004 0.30883599999999994 1.0000\n Br Br11 1.0 0.604629 0.4754240000000001 0.9828169999999999 1.0000\n Br Br12 1.0 0.975605 0.03486899999999999 0.265555 1.0000\n Br Br13 1.0 0.21822399999999997 0.7294080000000002 0.7375689999999997 1.0000\n Br Br14 1.0 0.205159 0.294263 0.045917 1.0000\n Br Br15 1.0 0.794841 0.7057369999999994 0.954083 1.0000\n Br Br16 1.0 0.781776 0.2705920000000001 0.26243099999999997 1.0000\n Br Br17 1.0 0.024395 0.9651310000000002 0.7344449999999998 1.0000\n Br Br18 1.0 0.395371 0.524576 0.017182999999999997 1.0000\n Br Br19 1.0 0.689269 0.817929 0.691164 1.0000\n Br Br20 1.0 0.117724 0.053078999999999946 0.475929 1.0000\n Br Br21 1.0 0.572389 0.32004799999999967 0.382524 1.0000\n Br Br22 1.0 0.07238899999999998 0.6799519999999998 0.11747599999999996 1.0000\n Br Br23 1.0 0.617724 0.9469209999999997 0.024070999999999995 1.0000\n Br Br24 1.0 0.189269 0.18207100000000004 0.808836 1.0000\n Br Br25 1.0 0.5243949999999998 0.03486900000000022 0.7655549999999998 1.0000\n Br Br26 1.0 0.8953709999999999 0.47542399999999985 0.4828169999999999 1.0000\n Br Br27 1.0 0.294841 0.29426300000000005 0.545917 1.0000\n Br Br28 1.0 0.281776 0.729408 0.23756899999999997 1.0000\n H H1 1.0 0.478372992 0.8983131320000001 0.2233945659999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80e48004-0f81-48cf-895f-bd51eafc5f2c", "mp_id": "mp-1022085", "action_prompt": "Insert a Pa atom in the line between atoms at indices 9 and 14, and the inserted atom must be 4.48 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Cu2B2\n_chemical_formula_sum \"Mg12 Cu2 B2\"\n_cell_length_a 4.488917\n_cell_length_b 6.402117\n_cell_length_c 10.176511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.253493 0.596334 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.746507 0.596334 1.0000\n Mg Mg3 1.0 0.0 0.24242100000000003 0.4069 1.0000\n Mg Mg4 1.0 0.0 0.7575790000000002 0.4069 1.0000\n Mg Mg5 1.0 0.0 0.0 0.673722 1.0000\n Mg Mg6 1.0 0.0 0.0 0.173195 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.753493 0.096334 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.246507 0.096334 1.0000\n Mg Mg9 1.0 0.0 0.7424210000000001 0.9068999999999999 1.0000\n Mg Mg10 1.0 0.0 0.257579 0.9068999999999999 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.173722 1.0000\n Mg Mg12 1.0 0.0 0.49999999999999994 0.673195 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.0 0.8377090000000001 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.337709 1.0000\n B B1 1.0 0.4999999999999999 0.0 0.308912 1.0000\n B B2 1.0 0.4999999999999999 0.49999999999999994 0.808912 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Cu2B2Pa\n_chemical_formula_sum \"Mg12 Cu2 B2 Pa1\"\n_cell_length_a 4.488917\n_cell_length_b 6.402117\n_cell_length_c 10.176511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.253493 0.596334 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.746507 0.596334 1.0000\n Mg Mg3 1.0 0.0 0.24242100000000003 0.4069 1.0000\n Mg Mg4 1.0 0.0 0.7575790000000002 0.4069 1.0000\n Mg Mg5 1.0 0.0 0.0 0.673722 1.0000\n Mg Mg6 1.0 0.0 0.0 0.173195 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.753493 0.096334 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.246507 0.096334 1.0000\n Mg Mg9 1.0 0.0 0.7424210000000001 0.9068999999999999 1.0000\n Mg Mg10 1.0 0.0 0.257579 0.9068999999999999 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.173722 1.0000\n Mg Mg12 1.0 0.0 0.49999999999999994 0.673195 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.0 0.8377090000000001 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.337709 1.0000\n B B1 1.0 0.4999999999999999 0.0 0.308912 1.0000\n B B2 1.0 0.4999999999999999 0.49999999999999994 0.808912 1.0000\n Pa Pa1 1.0 0.33499999999999996 0.08500107000000001 0.50624804 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb0c07eb-87b3-415b-8969-1ba5abf3a7f4", "mp_id": "mp-1272815", "action_prompt": "Insert a At atom in the line between atoms at indices 0 and 3, and the inserted atom must be 0.98 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Co4O12\n_chemical_formula_sum \"Sr4 Co4 O12\"\n_cell_length_a 5.49019555\n_cell_length_b 6.73615954\n_cell_length_c 6.73608611\n_cell_angle_alpha 70.94369734\n_cell_angle_beta 90.0001565\n_cell_angle_gamma 90.00014446\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5000350000000001 0.746416 0.251954 1.0000\n Sr Sr2 1.0 1.0000000000000003e-05 0.0078100000000000435 0.4984089999999999 1.0000\n Sr Sr3 1.0 0.5000350000000001 0.25198300000000007 0.7464129999999998 1.0000\n Sr Sr4 1.0 1.1000000000000001e-05 0.498418 0.0077899999999999974 1.0000\n Co Co1 1.0 6e-05 0.5007090000000001 0.500707 1.0000\n Co Co2 1.0 0.499995 0.7515100000000001 0.7513369999999998 1.0000\n Co Co3 1.0 0.000168 0.006994000000000003 0.006989999999999997 1.0000\n Co Co4 1.0 0.500108 0.25059 0.25054499999999996 1.0000\n O O1 1.0 0.263286 0.6334490000000003 0.633455 1.0000\n O O2 1.0 0.741351 0.8707370000000004 0.8707669999999996 1.0000\n O O3 1.0 0.251439 0.119603 0.11962299999999995 1.0000\n O O4 1.0 0.746175 0.37138200000000005 0.37141799999999986 1.0000\n O O5 1.0 0.999963 0.742566 0.261642 1.0000\n O O6 1.0 0.49989200000000006 0.012214000000000008 0.4788569999999999 1.0000\n O O7 1.0 0.9999580000000001 0.2616250000000001 0.7425799999999997 1.0000\n O O8 1.0 0.499897 0.47881700000000016 0.012232999999999999 1.0000\n O O9 1.0 0.253702 0.371335 0.37137099999999984 1.0000\n O O10 1.0 0.7368500000000001 0.633462 0.6334719999999998 1.0000\n O O11 1.0 0.258533 0.8707240000000002 0.8707569999999998 1.0000\n O O12 1.0 0.7485340000000001 0.119657 0.11967899999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Co4O12At\n_chemical_formula_sum \"Sr4 Co4 O12 At1\"\n_cell_length_a 5.49019555\n_cell_length_b 6.73615954\n_cell_length_c 6.73608611\n_cell_angle_alpha 70.94369734\n_cell_angle_beta 90.0001565\n_cell_angle_gamma 90.00014446\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5000350000000001 0.746416 0.251954 1.0000\n Sr Sr2 1.0 1.0000000000000003e-05 0.0078100000000000435 0.4984089999999999 1.0000\n Sr Sr3 1.0 0.5000350000000001 0.25198300000000007 0.7464129999999998 1.0000\n Sr Sr4 1.0 1.1000000000000001e-05 0.498418 0.0077899999999999974 1.0000\n Co Co1 1.0 6e-05 0.5007090000000001 0.500707 1.0000\n Co Co2 1.0 0.499995 0.7515100000000001 0.7513369999999998 1.0000\n Co Co3 1.0 0.000168 0.006994000000000003 0.006989999999999997 1.0000\n Co Co4 1.0 0.500108 0.25059 0.25054499999999996 1.0000\n O O1 1.0 0.263286 0.6334490000000003 0.633455 1.0000\n O O2 1.0 0.741351 0.8707370000000004 0.8707669999999996 1.0000\n O O3 1.0 0.251439 0.119603 0.11962299999999995 1.0000\n O O4 1.0 0.746175 0.37138200000000005 0.37141799999999986 1.0000\n O O5 1.0 0.999963 0.742566 0.261642 1.0000\n O O6 1.0 0.49989200000000006 0.012214000000000008 0.4788569999999999 1.0000\n O O7 1.0 0.9999580000000001 0.2616250000000001 0.7425799999999997 1.0000\n O O8 1.0 0.499897 0.47881700000000016 0.012232999999999999 1.0000\n O O9 1.0 0.253702 0.371335 0.37137099999999984 1.0000\n O O10 1.0 0.7368500000000001 0.633462 0.6334719999999998 1.0000\n O O11 1.0 0.258533 0.8707240000000002 0.8707569999999998 1.0000\n O O12 1.0 0.7485340000000001 0.119657 0.11967899999999995 1.0000\n At At1 1.0 0.37302890400000016 0.683424508 0.18993634400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96d44e8e-44e0-4780-a4f6-c49c7ea6ab42", "mp_id": "mp-722245", "action_prompt": "Insert a Np atom in the line between atoms at indices 23 and 35, and the inserted atom must be 6.52 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8H8C8S8N8O4\n_chemical_formula_sum \"K8 H8 C8 S8 N8 O4\"\n_cell_length_a 8.118295\n_cell_length_b 9.880075\n_cell_length_c 10.361205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.498916 0.766537 0.665872 1.0000\n K K2 1.0 0.001084 0.733463 0.165872 1.0000\n K K3 1.0 0.9989159999999999 0.233463 0.334128 1.0000\n K K4 1.0 0.501084 0.266537 0.8341279999999999 1.0000\n K K5 1.0 0.501084 0.233463 0.334128 1.0000\n K K6 1.0 0.9989159999999999 0.266537 0.8341279999999999 1.0000\n K K7 1.0 0.001084 0.766537 0.665872 1.0000\n K K8 1.0 0.498916 0.733463 0.165872 1.0000\n H H1 1.0 0.25 0.490694 0.9947979999999998 1.0000\n H H2 1.0 0.25 0.009306 0.49479800000000007 1.0000\n H H3 1.0 0.75 0.509306 0.005202 1.0000\n H H4 1.0 0.75 0.990694 0.505202 1.0000\n H H5 1.0 0.25 0.338573 0.044996 1.0000\n H H6 1.0 0.25 0.161427 0.544996 1.0000\n H H7 1.0 0.75 0.661427 0.9550039999999999 1.0000\n H H8 1.0 0.75 0.838573 0.45500399999999996 1.0000\n C C1 1.0 0.25 0.613089 0.432986 1.0000\n C C2 1.0 0.25 0.886911 0.9329859999999999 1.0000\n C C3 1.0 0.75 0.386911 0.567014 1.0000\n C C4 1.0 0.75 0.113089 0.067014 1.0000\n C C5 1.0 0.25 0.443795 0.589945 1.0000\n C C6 1.0 0.25 0.056205000000000005 0.089945 1.0000\n C C7 1.0 0.75 0.556205 0.410055 1.0000\n C C8 1.0 0.75 0.9437949999999999 0.9100549999999998 1.0000\n S S1 1.0 0.25 0.502909 0.304171 1.0000\n S S2 1.0 0.25 0.997091 0.804171 1.0000\n S S3 1.0 0.75 0.49709100000000006 0.695829 1.0000\n S S4 1.0 0.75 0.002909 0.195829 1.0000\n S S5 1.0 0.25 0.785457 0.406677 1.0000\n S S6 1.0 0.25 0.714543 0.906677 1.0000\n S S7 1.0 0.75 0.214543 0.593323 1.0000\n S S8 1.0 0.75 0.285457 0.093323 1.0000\n N N1 1.0 0.25 0.570752 0.558148 1.0000\n N N2 1.0 0.25 0.929248 0.05814799999999999 1.0000\n N N3 1.0 0.75 0.429248 0.441852 1.0000\n N N4 1.0 0.75 0.070752 0.941852 1.0000\n N N5 1.0 0.25 0.331516 0.631393 1.0000\n N N6 1.0 0.25 0.168484 0.131393 1.0000\n N N7 1.0 0.75 0.668484 0.368607 1.0000\n N N8 1.0 0.75 0.831516 0.8686069999999999 1.0000\n O O1 1.0 0.25 0.395871 0.9667419999999999 1.0000\n O O2 1.0 0.25 0.104129 0.46674199999999993 1.0000\n O O3 1.0 0.75 0.604129 0.033258 1.0000\n O O4 1.0 0.75 0.8958709999999999 0.533258 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8H8C8S8N8O4Np\n_chemical_formula_sum \"K8 H8 C8 S8 N8 O4 Np1\"\n_cell_length_a 8.118295\n_cell_length_b 9.880075\n_cell_length_c 10.361205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.498916 0.766537 0.665872 1.0000\n K K2 1.0 0.001084 0.733463 0.165872 1.0000\n K K3 1.0 0.9989159999999999 0.233463 0.334128 1.0000\n K K4 1.0 0.501084 0.266537 0.8341279999999999 1.0000\n K K5 1.0 0.501084 0.233463 0.334128 1.0000\n K K6 1.0 0.9989159999999999 0.266537 0.8341279999999999 1.0000\n K K7 1.0 0.001084 0.766537 0.665872 1.0000\n K K8 1.0 0.498916 0.733463 0.165872 1.0000\n H H1 1.0 0.25 0.490694 0.9947979999999998 1.0000\n H H2 1.0 0.25 0.009306 0.49479800000000007 1.0000\n H H3 1.0 0.75 0.509306 0.005202 1.0000\n H H4 1.0 0.75 0.990694 0.505202 1.0000\n H H5 1.0 0.25 0.338573 0.044996 1.0000\n H H6 1.0 0.25 0.161427 0.544996 1.0000\n H H7 1.0 0.75 0.661427 0.9550039999999999 1.0000\n H H8 1.0 0.75 0.838573 0.45500399999999996 1.0000\n C C1 1.0 0.25 0.613089 0.432986 1.0000\n C C2 1.0 0.25 0.886911 0.9329859999999999 1.0000\n C C3 1.0 0.75 0.386911 0.567014 1.0000\n C C4 1.0 0.75 0.113089 0.067014 1.0000\n C C5 1.0 0.25 0.443795 0.589945 1.0000\n C C6 1.0 0.25 0.056205000000000005 0.089945 1.0000\n C C7 1.0 0.75 0.556205 0.410055 1.0000\n C C8 1.0 0.75 0.9437949999999999 0.9100549999999998 1.0000\n S S1 1.0 0.25 0.502909 0.304171 1.0000\n S S2 1.0 0.25 0.997091 0.804171 1.0000\n S S3 1.0 0.75 0.49709100000000006 0.695829 1.0000\n S S4 1.0 0.75 0.002909 0.195829 1.0000\n S S5 1.0 0.25 0.785457 0.406677 1.0000\n S S6 1.0 0.25 0.714543 0.906677 1.0000\n S S7 1.0 0.75 0.214543 0.593323 1.0000\n S S8 1.0 0.75 0.285457 0.093323 1.0000\n N N1 1.0 0.25 0.570752 0.558148 1.0000\n N N2 1.0 0.25 0.929248 0.05814799999999999 1.0000\n N N3 1.0 0.75 0.429248 0.441852 1.0000\n N N4 1.0 0.75 0.070752 0.941852 1.0000\n N N5 1.0 0.25 0.331516 0.631393 1.0000\n N N6 1.0 0.25 0.168484 0.131393 1.0000\n N N7 1.0 0.75 0.668484 0.368607 1.0000\n N N8 1.0 0.75 0.831516 0.8686069999999999 1.0000\n O O1 1.0 0.25 0.395871 0.9667419999999999 1.0000\n O O2 1.0 0.25 0.104129 0.46674199999999993 1.0000\n O O3 1.0 0.75 0.604129 0.033258 1.0000\n O O4 1.0 0.75 0.8958709999999999 0.533258 1.0000\n Np Np1 1.0 0.75 0.284647535 0.9340617349999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e8e2244-da54-4771-b760-0c72eea937be", "mp_id": "mp-1046251", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 22, and the inserted atom must be 0.98 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16\n_chemical_formula_sum \"Ta4 Zn4 W2 O16\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16Am\n_chemical_formula_sum \"Ta4 Zn4 W2 O16 Am1\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n Am Am1 1.0 0.26610005999999997 0.37781448999999995 0.310935006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "470fb557-5daf-43e8-96f1-b1e53e218365", "mp_id": "mp-849612", "action_prompt": "Insert a Ga atom in the line between atoms at indices 35 and 17, and the inserted atom must be 1.88 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe8B8O24\n_chemical_formula_sum \"Li2 Fe8 B8 O24\"\n_cell_length_a 5.257853\n_cell_length_b 5.25818243\n_cell_length_c 20.16227652\n_cell_angle_alpha 89.95562184000002\n_cell_angle_beta 90.19017187000001\n_cell_angle_gamma 119.21702683000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667393 0.640893 0.331701 1.0000\n Li Li2 1.0 0.6431779999999999 0.669108 0.07891900000000002 1.0000\n Fe Fe1 1.0 0.015503000000000008 0.675804 0.188895 1.0000\n Fe Fe2 1.0 0.003950000000000045 0.6749080000000001 0.689556 1.0000\n Fe Fe3 1.0 0.3144779999999999 0.010077 0.06193900000000001 1.0000\n Fe Fe4 1.0 0.32815299999999986 0.99728 0.565542 1.0000\n Fe Fe5 1.0 0.6767509999999999 0.017386000000000002 0.439289 1.0000\n Fe Fe6 1.0 0.674277 0.002937 0.9395160000000001 1.0000\n Fe Fe7 1.0 0.006943 0.314899 0.312746 1.0000\n Fe Fe8 1.0 0.998174 0.325218 0.814488 1.0000\n B B1 1.0 0.9959869999999998 0.34120400000000006 0.063836 1.0000\n B B2 1.0 0.9987719999999999 0.337934 0.564516 1.0000\n B B3 1.0 0.670734 0.01065 0.18672200000000005 1.0000\n B B4 1.0 0.664382 0.004944 0.688784 1.0000\n B B5 1.0 0.33552500000000013 0.9951120000000001 0.314247 1.0000\n B B6 1.0 0.34197599999999995 0.997359 0.8136660000000002 1.0000\n B B7 1.0 0.010308000000000015 0.669528 0.438296 1.0000\n B B8 1.0 0.004080000000000005 0.664826 0.937837 1.0000\n O O1 1.0 0.885356 0.273714 0.21187400000000006 1.0000\n O O2 1.0 0.8745939999999999 0.270695 0.71559 1.0000\n O O3 1.0 0.7438469999999999 0.090628 0.040852 1.0000\n O O4 1.0 0.96677 0.579494 0.086619 1.0000\n O O5 1.0 0.731994 0.12338800000000001 0.538081 1.0000\n O O6 1.0 0.010899000000000006 0.594339 0.588349 1.0000\n O O7 1.0 0.40277 0.980002 0.16814100000000004 1.0000\n O O8 1.0 0.786241 0.726252 0.42816100000000007 1.0000\n O O9 1.0 0.40617600000000004 0.989405 0.664425 1.0000\n O O10 1.0 0.764523 0.699715 0.9406470000000001 1.0000\n O O11 1.0 0.7191839999999999 0.778785 0.17870000000000003 1.0000\n O O12 1.0 0.7089899999999999 0.7732000000000001 0.6861730000000001 1.0000\n O O13 1.0 0.35142400000000007 0.26012100000000005 0.315983 1.0000\n O O14 1.0 0.294381 0.22765200000000002 0.815797 1.0000\n O O15 1.0 0.259025 0.353476 0.064873 1.0000\n O O16 1.0 0.572551 0.9632080000000001 0.33751000000000003 1.0000\n O O17 1.0 0.23203099999999993 0.295045 0.566223 1.0000\n O O18 1.0 0.599266 0.010281 0.837045 1.0000\n O O19 1.0 0.982897 0.4058200000000001 0.417344 1.0000\n O O20 1.0 0.982568 0.4026 0.914544 1.0000\n O O21 1.0 0.2723339999999999 0.8780800000000001 0.466664 1.0000\n O O22 1.0 0.27267899999999995 0.881902 0.96012 1.0000\n O O23 1.0 0.083425 0.745418 0.2911230000000001 1.0000\n O O24 1.0 0.12917599999999996 0.730382 0.786829 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe8B8O24Ga\n_chemical_formula_sum \"Li2 Fe8 B8 O24 Ga1\"\n_cell_length_a 5.257853\n_cell_length_b 5.25818243\n_cell_length_c 20.16227652\n_cell_angle_alpha 89.95562184000002\n_cell_angle_beta 90.19017187000001\n_cell_angle_gamma 119.21702683000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667393 0.640893 0.331701 1.0000\n Li Li2 1.0 0.6431779999999999 0.669108 0.07891900000000002 1.0000\n Fe Fe1 1.0 0.015503000000000008 0.675804 0.188895 1.0000\n Fe Fe2 1.0 0.003950000000000045 0.6749080000000001 0.689556 1.0000\n Fe Fe3 1.0 0.3144779999999999 0.010077 0.06193900000000001 1.0000\n Fe Fe4 1.0 0.32815299999999986 0.99728 0.565542 1.0000\n Fe Fe5 1.0 0.6767509999999999 0.017386000000000002 0.439289 1.0000\n Fe Fe6 1.0 0.674277 0.002937 0.9395160000000001 1.0000\n Fe Fe7 1.0 0.006943 0.314899 0.312746 1.0000\n Fe Fe8 1.0 0.998174 0.325218 0.814488 1.0000\n B B1 1.0 0.9959869999999998 0.34120400000000006 0.063836 1.0000\n B B2 1.0 0.9987719999999999 0.337934 0.564516 1.0000\n B B3 1.0 0.670734 0.01065 0.18672200000000005 1.0000\n B B4 1.0 0.664382 0.004944 0.688784 1.0000\n B B5 1.0 0.33552500000000013 0.9951120000000001 0.314247 1.0000\n B B6 1.0 0.34197599999999995 0.997359 0.8136660000000002 1.0000\n B B7 1.0 0.010308000000000015 0.669528 0.438296 1.0000\n B B8 1.0 0.004080000000000005 0.664826 0.937837 1.0000\n O O1 1.0 0.885356 0.273714 0.21187400000000006 1.0000\n O O2 1.0 0.8745939999999999 0.270695 0.71559 1.0000\n O O3 1.0 0.7438469999999999 0.090628 0.040852 1.0000\n O O4 1.0 0.96677 0.579494 0.086619 1.0000\n O O5 1.0 0.731994 0.12338800000000001 0.538081 1.0000\n O O6 1.0 0.010899000000000006 0.594339 0.588349 1.0000\n O O7 1.0 0.40277 0.980002 0.16814100000000004 1.0000\n O O8 1.0 0.786241 0.726252 0.42816100000000007 1.0000\n O O9 1.0 0.40617600000000004 0.989405 0.664425 1.0000\n O O10 1.0 0.764523 0.699715 0.9406470000000001 1.0000\n O O11 1.0 0.7191839999999999 0.778785 0.17870000000000003 1.0000\n O O12 1.0 0.7089899999999999 0.7732000000000001 0.6861730000000001 1.0000\n O O13 1.0 0.35142400000000007 0.26012100000000005 0.315983 1.0000\n O O14 1.0 0.294381 0.22765200000000002 0.815797 1.0000\n O O15 1.0 0.259025 0.353476 0.064873 1.0000\n O O16 1.0 0.572551 0.9632080000000001 0.33751000000000003 1.0000\n O O17 1.0 0.23203099999999993 0.295045 0.566223 1.0000\n O O18 1.0 0.599266 0.010281 0.837045 1.0000\n O O19 1.0 0.982897 0.4058200000000001 0.417344 1.0000\n O O20 1.0 0.982568 0.4026 0.914544 1.0000\n O O21 1.0 0.2723339999999999 0.8780800000000001 0.466664 1.0000\n O O22 1.0 0.27267899999999995 0.881902 0.96012 1.0000\n O O23 1.0 0.083425 0.745418 0.2911230000000001 1.0000\n O O24 1.0 0.12917599999999996 0.730382 0.786829 1.0000\n Ga Ga1 1.0 0.413567968 0.21449904000000003 0.868492104 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c77a7bd-35f4-4d1a-8e07-0af925506298", "mp_id": "mp-768242", "action_prompt": "Insert a Si atom in the line between atoms at indices 10 and 15, and the inserted atom must be 3.57 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4O12\n_chemical_formula_sum \"Pt4 O12\"\n_cell_length_a 4.92863\n_cell_length_b 5.027478\n_cell_length_c 7.210065\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Pt Pt4 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.850805 0.652285 0.078586 1.0000\n O O2 1.0 0.14919499999999997 0.347715 0.578586 1.0000\n O O3 1.0 0.8408879999999999 0.9553140000000001 0.75 1.0000\n O O4 1.0 0.649195 0.15228500000000003 0.078586 1.0000\n O O5 1.0 0.340888 0.544686 0.25 1.0000\n O O6 1.0 0.649195 0.15228500000000003 0.421414 1.0000\n O O7 1.0 0.3508049999999999 0.8477150000000001 0.921414 1.0000\n O O8 1.0 0.159112 0.044686 0.25 1.0000\n O O9 1.0 0.659112 0.455314 0.75 1.0000\n O O10 1.0 0.3508049999999999 0.8477150000000001 0.578586 1.0000\n O O11 1.0 0.14919499999999997 0.347715 0.921414 1.0000\n O O12 1.0 0.850805 0.652285 0.421414 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4O12Si\n_chemical_formula_sum \"Pt4 O12 Si1\"\n_cell_length_a 4.92863\n_cell_length_b 5.027478\n_cell_length_c 7.210065\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Pt Pt4 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.850805 0.652285 0.078586 1.0000\n O O2 1.0 0.14919499999999997 0.347715 0.578586 1.0000\n O O3 1.0 0.8408879999999999 0.9553140000000001 0.75 1.0000\n O O4 1.0 0.649195 0.15228500000000003 0.078586 1.0000\n O O5 1.0 0.340888 0.544686 0.25 1.0000\n O O6 1.0 0.649195 0.15228500000000003 0.421414 1.0000\n O O7 1.0 0.3508049999999999 0.8477150000000001 0.921414 1.0000\n O O8 1.0 0.159112 0.044686 0.25 1.0000\n O O9 1.0 0.659112 0.455314 0.75 1.0000\n O O10 1.0 0.3508049999999999 0.8477150000000001 0.578586 1.0000\n O O11 1.0 0.14919499999999997 0.347715 0.921414 1.0000\n O O12 1.0 0.850805 0.652285 0.421414 1.0000\n Si Si1 1.0 0.749305 0.69195729 0.522914 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d6d2a24-1f33-4a8f-a450-028089db33d6", "mp_id": "mp-1216937", "action_prompt": "Insert a Np atom in the line between atoms at indices 31 and 17, and the inserted atom must be 0.50 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Nb4H4O20\n_chemical_formula_sum \"Ti4 Nb4 H4 O20\"\n_cell_length_a 3.817738\n_cell_length_b 6.581201\n_cell_length_c 16.933684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.25 0.31788200000000005 0.966036 1.0000\n Ti Ti2 1.0 0.25 0.817882 0.533964 1.0000\n Ti Ti3 1.0 0.75 0.682118 0.033964 1.0000\n Ti Ti4 1.0 0.75 0.18211800000000006 0.466036 1.0000\n Nb Nb1 1.0 0.25 0.7907820000000002 0.8775650000000004 1.0000\n Nb Nb2 1.0 0.25 0.290782 0.622435 1.0000\n Nb Nb3 1.0 0.75 0.209218 0.12243500000000002 1.0000\n Nb Nb4 1.0 0.75 0.709218 0.377565 1.0000\n H H1 1.0 0.25 0.403942 0.812416 1.0000\n H H2 1.0 0.25 0.903942 0.687584 1.0000\n H H3 1.0 0.75 0.596058 0.187584 1.0000\n H H4 1.0 0.75 0.096058 0.312416 1.0000\n O O1 1.0 0.25 0.46988 0.8672660000000003 1.0000\n O O2 1.0 0.25 0.9698800000000002 0.632734 1.0000\n O O3 1.0 0.75 0.53012 0.132734 1.0000\n O O4 1.0 0.75 0.03012 0.367266 1.0000\n O O5 1.0 0.25 0.071794 0.92325 1.0000\n O O6 1.0 0.25 0.571794 0.5767500000000002 1.0000\n O O7 1.0 0.75 0.928206 0.07675000000000004 1.0000\n O O8 1.0 0.75 0.428206 0.4232500000000002 1.0000\n O O9 1.0 0.25 0.639611 0.007707 1.0000\n O O10 1.0 0.25 0.139611 0.492293 1.0000\n O O11 1.0 0.75 0.360389 0.992293 1.0000\n O O12 1.0 0.75 0.860389 0.507707 1.0000\n O O13 1.0 0.25 0.834748 0.77484 1.0000\n O O14 1.0 0.25 0.33474800000000005 0.72516 1.0000\n O O15 1.0 0.75 0.165252 0.22516 1.0000\n O O16 1.0 0.75 0.665252 0.27484 1.0000\n O O17 1.0 0.25 0.235213 0.086716 1.0000\n O O18 1.0 0.25 0.735213 0.413284 1.0000\n O O19 1.0 0.75 0.7647870000000001 0.9132840000000003 1.0000\n O O20 1.0 0.75 0.264787 0.586716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Nb4H4O20Np\n_chemical_formula_sum \"Ti4 Nb4 H4 O20 Np1\"\n_cell_length_a 3.817738\n_cell_length_b 6.581201\n_cell_length_c 16.933684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.25 0.31788200000000005 0.966036 1.0000\n Ti Ti2 1.0 0.25 0.817882 0.533964 1.0000\n Ti Ti3 1.0 0.75 0.682118 0.033964 1.0000\n Ti Ti4 1.0 0.75 0.18211800000000006 0.466036 1.0000\n Nb Nb1 1.0 0.25 0.7907820000000002 0.8775650000000004 1.0000\n Nb Nb2 1.0 0.25 0.290782 0.622435 1.0000\n Nb Nb3 1.0 0.75 0.209218 0.12243500000000002 1.0000\n Nb Nb4 1.0 0.75 0.709218 0.377565 1.0000\n H H1 1.0 0.25 0.403942 0.812416 1.0000\n H H2 1.0 0.25 0.903942 0.687584 1.0000\n H H3 1.0 0.75 0.596058 0.187584 1.0000\n H H4 1.0 0.75 0.096058 0.312416 1.0000\n O O1 1.0 0.25 0.46988 0.8672660000000003 1.0000\n O O2 1.0 0.25 0.9698800000000002 0.632734 1.0000\n O O3 1.0 0.75 0.53012 0.132734 1.0000\n O O4 1.0 0.75 0.03012 0.367266 1.0000\n O O5 1.0 0.25 0.071794 0.92325 1.0000\n O O6 1.0 0.25 0.571794 0.5767500000000002 1.0000\n O O7 1.0 0.75 0.928206 0.07675000000000004 1.0000\n O O8 1.0 0.75 0.428206 0.4232500000000002 1.0000\n O O9 1.0 0.25 0.639611 0.007707 1.0000\n O O10 1.0 0.25 0.139611 0.492293 1.0000\n O O11 1.0 0.75 0.360389 0.992293 1.0000\n O O12 1.0 0.75 0.860389 0.507707 1.0000\n O O13 1.0 0.25 0.834748 0.77484 1.0000\n O O14 1.0 0.25 0.33474800000000005 0.72516 1.0000\n O O15 1.0 0.75 0.165252 0.22516 1.0000\n O O16 1.0 0.75 0.665252 0.27484 1.0000\n O O17 1.0 0.25 0.235213 0.086716 1.0000\n O O18 1.0 0.25 0.735213 0.413284 1.0000\n O O19 1.0 0.75 0.7647870000000001 0.9132840000000003 1.0000\n O O20 1.0 0.75 0.264787 0.586716 1.0000\n Np Np1 1.0 0.6599999999999999 0.32004826000000003 0.5849221200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd9f8206-4ebd-477f-98b0-5d6a6d960cce", "mp_id": "mp-1552", "action_prompt": "Insert a No atom in the line between atoms at indices 0 and 10, and the inserted atom must be 4.00 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo8C4\n_chemical_formula_sum \"Mo8 C4\"\n_cell_length_a 4.7285431\n_cell_length_b 5.20975702\n_cell_length_c 6.05260249\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.24554849 0.07950887 0.12202363999999999 1.0000\n Mo Mo2 1.0 0.74554849 0.92049113 0.37797636 1.0000\n Mo Mo3 1.0 0.25445151 0.57950887 0.37797636 1.0000\n Mo Mo4 1.0 0.75445151 0.42049113 0.12202363999999999 1.0000\n Mo Mo5 1.0 0.24554849 0.57950887 0.8779763599999999 1.0000\n Mo Mo6 1.0 0.74554849 0.42049113 0.6220236399999999 1.0000\n Mo Mo7 1.0 0.25445151 0.07950887 0.6220236399999999 1.0000\n Mo Mo8 1.0 0.75445151 0.92049113 0.8779763599999999 1.0000\n C C1 1.0 0.4999999999999999 0.75 0.1225193 1.0000\n C C2 1.0 0.0 0.25 0.37748069999999995 1.0000\n C C3 1.0 0.4999999999999999 0.25 0.8774807 1.0000\n C C4 1.0 0.0 0.75 0.6225193 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo8C4No\n_chemical_formula_sum \"Mo8 C4 No1\"\n_cell_length_a 4.7285431\n_cell_length_b 5.20975702\n_cell_length_c 6.05260249\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.24554849 0.07950887 0.12202363999999999 1.0000\n Mo Mo2 1.0 0.74554849 0.92049113 0.37797636 1.0000\n Mo Mo3 1.0 0.25445151 0.57950887 0.37797636 1.0000\n Mo Mo4 1.0 0.75445151 0.42049113 0.12202363999999999 1.0000\n Mo Mo5 1.0 0.24554849 0.57950887 0.8779763599999999 1.0000\n Mo Mo6 1.0 0.74554849 0.42049113 0.6220236399999999 1.0000\n Mo Mo7 1.0 0.25445151 0.07950887 0.6220236399999999 1.0000\n Mo Mo8 1.0 0.75445151 0.92049113 0.8779763599999999 1.0000\n C C1 1.0 0.4999999999999999 0.75 0.1225193 1.0000\n C C2 1.0 0.0 0.25 0.37748069999999995 1.0000\n C C3 1.0 0.4999999999999999 0.25 0.8774807 1.0000\n C C4 1.0 0.0 0.75 0.6225193 1.0000\n No No1 1.0 0.45725214631999994 0.22135749016000003 0.7505639139199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c461ce0-74e2-47e6-9ea6-18ca50abee94", "mp_id": "mp-1223619", "action_prompt": "Insert a Tl atom in the line between atoms at indices 77 and 56, and the inserted atom must be 8.41 angstrom from atom at 77 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Al4Si16O60\n_chemical_formula_sum \"Mg4 Al4 Si16 O60\"\n_cell_length_a 5.36580177\n_cell_length_b 12.84649751\n_cell_length_c 18.23494156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999983 0.5962665 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.9037335 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999983 0.4037335 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.0962665 1.0000\n Al Al1 1.0 0.0 0.49999999999999983 0.65689003 1.0000\n Al Al2 1.0 0.0 0.0 0.84310997 1.0000\n Al Al3 1.0 0.0 0.49999999999999983 0.34310996999999993 1.0000\n Al Al4 1.0 0.0 0.0 0.15689002999999996 1.0000\n Si Si1 1.0 0.81030937 0.2848078499999999 0.58630507 1.0000\n Si Si2 1.0 0.18969063 0.71519215 0.58630507 1.0000\n Si Si3 1.0 0.81030937 0.21519215 0.91369493 1.0000\n Si Si4 1.0 0.18969063 0.78480785 0.91369493 1.0000\n Si Si5 1.0 0.18969063 0.71519215 0.41369493 1.0000\n Si Si6 1.0 0.81030937 0.2848078499999999 0.41369493 1.0000\n Si Si7 1.0 0.18969063 0.78480785 0.08630507 1.0000\n Si Si8 1.0 0.81030937 0.21519215 0.08630507 1.0000\n Si Si9 1.0 0.30098052 0.28383901 0.66537439 1.0000\n Si Si10 1.0 0.69901948 0.71616099 0.66537439 1.0000\n Si Si11 1.0 0.30098052 0.21616098999999997 0.8346256099999998 1.0000\n Si Si12 1.0 0.69901948 0.78383901 0.8346256099999998 1.0000\n Si Si13 1.0 0.69901948 0.71616099 0.33462561 1.0000\n Si Si14 1.0 0.30098052 0.28383901 0.33462561 1.0000\n Si Si15 1.0 0.69901948 0.78383901 0.16537439 1.0000\n Si Si16 1.0 0.30098052 0.21616098999999997 0.16537439 1.0000\n O O1 1.0 0.81795146 0.41198777 0.59660571 1.0000\n O O2 1.0 0.18204854 0.58801223 0.59660571 1.0000\n O O3 1.0 0.81795146 0.08801223 0.9033942899999999 1.0000\n O O4 1.0 0.18204854 0.9119877699999996 0.9033942899999999 1.0000\n O O5 1.0 0.18204854 0.58801223 0.4033942899999998 1.0000\n O O6 1.0 0.81795146 0.41198777 0.4033942899999998 1.0000\n O O7 1.0 0.18204854 0.9119877699999996 0.09660571 1.0000\n O O8 1.0 0.81795146 0.08801223 0.09660571 1.0000\n O O9 1.0 0.86265044 0.44239795 0.74804968 1.0000\n O O10 1.0 0.13734956 0.5576020499999998 0.74804968 1.0000\n O O11 1.0 0.86265044 0.05760205 0.75195032 1.0000\n O O12 1.0 0.13734956 0.9423979499999999 0.75195032 1.0000\n O O13 1.0 0.13734956 0.5576020499999998 0.25195031999999995 1.0000\n O O14 1.0 0.86265044 0.44239795 0.25195031999999995 1.0000\n O O15 1.0 0.13734956 0.9423979499999999 0.24804968 1.0000\n O O16 1.0 0.86265044 0.05760205 0.24804968 1.0000\n O O17 1.0 0.82839768 0.25133612999999994 0.4999999999999999 1.0000\n O O18 1.0 0.17160232 0.7486638699999999 0.4999999999999999 1.0000\n O O19 1.0 0.82839768 0.24866387 0.0 1.0000\n O O20 1.0 0.17160232 0.7513361299999997 0.0 1.0000\n O O21 1.0 0.04649671 0.23306601999999993 0.63022229 1.0000\n O O22 1.0 0.95350329 0.76693398 0.63022229 1.0000\n O O23 1.0 0.04649671 0.26693398 0.86977771 1.0000\n O O24 1.0 0.95350329 0.73306602 0.86977771 1.0000\n O O25 1.0 0.95350329 0.76693398 0.36977771 1.0000\n O O26 1.0 0.04649671 0.23306601999999993 0.36977771 1.0000\n O O27 1.0 0.95350329 0.73306602 0.13022229 1.0000\n O O28 1.0 0.04649671 0.26693398 0.13022229 1.0000\n O O29 1.0 0.33262616 0.24999999999999992 0.75 1.0000\n O O30 1.0 0.66737384 0.75 0.75 1.0000\n O O31 1.0 0.66737384 0.75 0.25 1.0000\n O O32 1.0 0.33262616 0.24999999999999992 0.25 1.0000\n O O33 1.0 0.49999999999999994 0.49999999999999983 0.9664040399999999 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.53359596 1.0000\n O O35 1.0 0.49999999999999994 0.49999999999999983 0.03359596 1.0000\n O O36 1.0 0.49999999999999994 0.0 0.46640404 1.0000\n O O37 1.0 0.27736703 0.4112033 0.66047267 1.0000\n O O38 1.0 0.72263297 0.5887967 0.66047267 1.0000\n O O39 1.0 0.27736703 0.0887967 0.83952733 1.0000\n O O40 1.0 0.72263297 0.9112032999999998 0.83952733 1.0000\n O O41 1.0 0.72263297 0.5887967 0.33952733 1.0000\n O O42 1.0 0.27736703 0.4112033 0.33952733 1.0000\n O O43 1.0 0.72263297 0.9112032999999998 0.16047267 1.0000\n O O44 1.0 0.27736703 0.0887967 0.16047267 1.0000\n O O45 1.0 0.3957029799999999 0.42586811999999996 0.4999999999999999 1.0000\n O O46 1.0 0.60429702 0.5741318799999999 0.4999999999999999 1.0000\n O O47 1.0 0.3957029799999999 0.07413188 0.0 1.0000\n O O48 1.0 0.60429702 0.9258681199999997 0.0 1.0000\n O O49 1.0 0.54424236 0.24302676 0.61918544 1.0000\n O O50 1.0 0.45575764 0.7569732399999999 0.61918544 1.0000\n O O51 1.0 0.54424236 0.25697323999999994 0.88081456 1.0000\n O O52 1.0 0.45575764 0.7430267599999998 0.88081456 1.0000\n O O53 1.0 0.45575764 0.7569732399999999 0.38081456 1.0000\n O O54 1.0 0.54424236 0.24302676 0.38081456 1.0000\n O O55 1.0 0.45575764 0.7430267599999998 0.11918543999999999 1.0000\n O O56 1.0 0.54424236 0.25697323999999994 0.11918543999999999 1.0000\n O O57 1.0 0.0 0.49999999999999983 0.9664815299999999 1.0000\n O O58 1.0 0.0 0.0 0.53351847 1.0000\n O O59 1.0 0.0 0.49999999999999983 0.03351847 1.0000\n O O60 1.0 0.0 0.0 0.4664815299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Al4Si16O60Tl\n_chemical_formula_sum \"Mg4 Al4 Si16 O60 Tl1\"\n_cell_length_a 5.36580177\n_cell_length_b 12.84649751\n_cell_length_c 18.23494156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999983 0.5962665 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.9037335 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999983 0.4037335 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.0962665 1.0000\n Al Al1 1.0 0.0 0.49999999999999983 0.65689003 1.0000\n Al Al2 1.0 0.0 0.0 0.84310997 1.0000\n Al Al3 1.0 0.0 0.49999999999999983 0.34310996999999993 1.0000\n Al Al4 1.0 0.0 0.0 0.15689002999999996 1.0000\n Si Si1 1.0 0.81030937 0.2848078499999999 0.58630507 1.0000\n Si Si2 1.0 0.18969063 0.71519215 0.58630507 1.0000\n Si Si3 1.0 0.81030937 0.21519215 0.91369493 1.0000\n Si Si4 1.0 0.18969063 0.78480785 0.91369493 1.0000\n Si Si5 1.0 0.18969063 0.71519215 0.41369493 1.0000\n Si Si6 1.0 0.81030937 0.2848078499999999 0.41369493 1.0000\n Si Si7 1.0 0.18969063 0.78480785 0.08630507 1.0000\n Si Si8 1.0 0.81030937 0.21519215 0.08630507 1.0000\n Si Si9 1.0 0.30098052 0.28383901 0.66537439 1.0000\n Si Si10 1.0 0.69901948 0.71616099 0.66537439 1.0000\n Si Si11 1.0 0.30098052 0.21616098999999997 0.8346256099999998 1.0000\n Si Si12 1.0 0.69901948 0.78383901 0.8346256099999998 1.0000\n Si Si13 1.0 0.69901948 0.71616099 0.33462561 1.0000\n Si Si14 1.0 0.30098052 0.28383901 0.33462561 1.0000\n Si Si15 1.0 0.69901948 0.78383901 0.16537439 1.0000\n Si Si16 1.0 0.30098052 0.21616098999999997 0.16537439 1.0000\n O O1 1.0 0.81795146 0.41198777 0.59660571 1.0000\n O O2 1.0 0.18204854 0.58801223 0.59660571 1.0000\n O O3 1.0 0.81795146 0.08801223 0.9033942899999999 1.0000\n O O4 1.0 0.18204854 0.9119877699999996 0.9033942899999999 1.0000\n O O5 1.0 0.18204854 0.58801223 0.4033942899999998 1.0000\n O O6 1.0 0.81795146 0.41198777 0.4033942899999998 1.0000\n O O7 1.0 0.18204854 0.9119877699999996 0.09660571 1.0000\n O O8 1.0 0.81795146 0.08801223 0.09660571 1.0000\n O O9 1.0 0.86265044 0.44239795 0.74804968 1.0000\n O O10 1.0 0.13734956 0.5576020499999998 0.74804968 1.0000\n O O11 1.0 0.86265044 0.05760205 0.75195032 1.0000\n O O12 1.0 0.13734956 0.9423979499999999 0.75195032 1.0000\n O O13 1.0 0.13734956 0.5576020499999998 0.25195031999999995 1.0000\n O O14 1.0 0.86265044 0.44239795 0.25195031999999995 1.0000\n O O15 1.0 0.13734956 0.9423979499999999 0.24804968 1.0000\n O O16 1.0 0.86265044 0.05760205 0.24804968 1.0000\n O O17 1.0 0.82839768 0.25133612999999994 0.4999999999999999 1.0000\n O O18 1.0 0.17160232 0.7486638699999999 0.4999999999999999 1.0000\n O O19 1.0 0.82839768 0.24866387 0.0 1.0000\n O O20 1.0 0.17160232 0.7513361299999997 0.0 1.0000\n O O21 1.0 0.04649671 0.23306601999999993 0.63022229 1.0000\n O O22 1.0 0.95350329 0.76693398 0.63022229 1.0000\n O O23 1.0 0.04649671 0.26693398 0.86977771 1.0000\n O O24 1.0 0.95350329 0.73306602 0.86977771 1.0000\n O O25 1.0 0.95350329 0.76693398 0.36977771 1.0000\n O O26 1.0 0.04649671 0.23306601999999993 0.36977771 1.0000\n O O27 1.0 0.95350329 0.73306602 0.13022229 1.0000\n O O28 1.0 0.04649671 0.26693398 0.13022229 1.0000\n O O29 1.0 0.33262616 0.24999999999999992 0.75 1.0000\n O O30 1.0 0.66737384 0.75 0.75 1.0000\n O O31 1.0 0.66737384 0.75 0.25 1.0000\n O O32 1.0 0.33262616 0.24999999999999992 0.25 1.0000\n O O33 1.0 0.49999999999999994 0.49999999999999983 0.9664040399999999 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.53359596 1.0000\n O O35 1.0 0.49999999999999994 0.49999999999999983 0.03359596 1.0000\n O O36 1.0 0.49999999999999994 0.0 0.46640404 1.0000\n O O37 1.0 0.27736703 0.4112033 0.66047267 1.0000\n O O38 1.0 0.72263297 0.5887967 0.66047267 1.0000\n O O39 1.0 0.27736703 0.0887967 0.83952733 1.0000\n O O40 1.0 0.72263297 0.9112032999999998 0.83952733 1.0000\n O O41 1.0 0.72263297 0.5887967 0.33952733 1.0000\n O O42 1.0 0.27736703 0.4112033 0.33952733 1.0000\n O O43 1.0 0.72263297 0.9112032999999998 0.16047267 1.0000\n O O44 1.0 0.27736703 0.0887967 0.16047267 1.0000\n O O45 1.0 0.3957029799999999 0.42586811999999996 0.4999999999999999 1.0000\n O O46 1.0 0.60429702 0.5741318799999999 0.4999999999999999 1.0000\n O O47 1.0 0.3957029799999999 0.07413188 0.0 1.0000\n O O48 1.0 0.60429702 0.9258681199999997 0.0 1.0000\n O O49 1.0 0.54424236 0.24302676 0.61918544 1.0000\n O O50 1.0 0.45575764 0.7569732399999999 0.61918544 1.0000\n O O51 1.0 0.54424236 0.25697323999999994 0.88081456 1.0000\n O O52 1.0 0.45575764 0.7430267599999998 0.88081456 1.0000\n O O53 1.0 0.45575764 0.7569732399999999 0.38081456 1.0000\n O O54 1.0 0.54424236 0.24302676 0.38081456 1.0000\n O O55 1.0 0.45575764 0.7430267599999998 0.11918543999999999 1.0000\n O O56 1.0 0.54424236 0.25697323999999994 0.11918543999999999 1.0000\n O O57 1.0 0.0 0.49999999999999983 0.9664815299999999 1.0000\n O O58 1.0 0.0 0.0 0.53351847 1.0000\n O O59 1.0 0.0 0.49999999999999983 0.03351847 1.0000\n O O60 1.0 0.0 0.0 0.4664815299999999 1.0000\n Tl Tl1 1.0 0.5109721052799999 0.4362706364799999 0.8211778489599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22f8a806-166e-4f36-8bff-028ba08954e9", "mp_id": "mp-2217073", "action_prompt": "Insert a P atom in the line between atoms at indices 9 and 7, and the inserted atom must be 3.26 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi3O6\n_chemical_formula_sum \"Mg1 Ti3 O6\"\n_cell_length_a 5.13118942\n_cell_length_b 7.32673673\n_cell_length_c 2.93737545\n_cell_angle_alpha 78.42218677\n_cell_angle_beta 90.06910925\n_cell_angle_gamma 89.62369234000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0032640000000000004 0.60708 0.696125 1.0000\n Ti Ti1 1.0 0.505772 0.304847 0.349185 1.0000\n Ti Ti2 1.0 0.4975420000000001 0.7087709999999999 0.647235 1.0000\n Ti Ti3 1.0 0.008575000000000001 0.02068800000000001 0.990311 1.0000\n O O1 1.0 0.777576 0.11777299999999999 0.441747 1.0000\n O O2 1.0 0.6848330000000001 0.451786 0.776365 1.0000\n O O3 1.0 0.7624040000000001 0.7665739999999998 0.11865399999999997 1.0000\n O O4 1.0 0.275715 0.21007700000000004 0.8968159999999998 1.0000\n O O5 1.0 0.278216 0.55997 0.220896 1.0000\n O O6 1.0 0.19560200000000003 0.8734119999999996 0.564191 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi3O6P\n_chemical_formula_sum \"Mg1 Ti3 O6 P1\"\n_cell_length_a 5.13118942\n_cell_length_b 7.32673673\n_cell_length_c 2.93737545\n_cell_angle_alpha 78.42218677\n_cell_angle_beta 90.06910925\n_cell_angle_gamma 89.62369234000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0032640000000000004 0.60708 0.696125 1.0000\n Ti Ti1 1.0 0.505772 0.304847 0.349185 1.0000\n Ti Ti2 1.0 0.4975420000000001 0.7087709999999999 0.647235 1.0000\n Ti Ti3 1.0 0.008575000000000001 0.02068800000000001 0.990311 1.0000\n O O1 1.0 0.777576 0.11777299999999999 0.441747 1.0000\n O O2 1.0 0.6848330000000001 0.451786 0.776365 1.0000\n O O3 1.0 0.7624040000000001 0.7665739999999998 0.11865399999999997 1.0000\n O O4 1.0 0.275715 0.21007700000000004 0.8968159999999998 1.0000\n O O5 1.0 0.278216 0.55997 0.220896 1.0000\n O O6 1.0 0.19560200000000003 0.8734119999999996 0.564191 1.0000\n P P1 1.0 0.25023906600000007 0.42101753 0.7910412499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a669454-9a02-460d-a9e1-c36cc8f13379", "mp_id": "mp-757162", "action_prompt": "Insert a Ru atom in the line between atoms at indices 10 and 1, and the inserted atom must be 2.23 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi6O8F2\n_chemical_formula_sum \"Bi6 O8 F2\"\n_cell_length_a 5.854082\n_cell_length_b 5.765438\n_cell_length_c 9.08894986\n_cell_angle_alpha 80.93159899\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.299611 0.138079 0.80694 1.0000\n Bi Bi2 1.0 0.700389 0.6380789999999998 0.80694 1.0000\n Bi Bi3 1.0 0.803037 0.25000000000000006 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.196963 0.75 0.4999999999999999 1.0000\n Bi Bi5 1.0 0.299611 0.361921 0.19306 1.0000\n Bi Bi6 1.0 0.700389 0.861921 0.19306 1.0000\n O O1 1.0 0.437588 0.47154599999999997 0.699625 1.0000\n O O2 1.0 0.5624120000000001 0.971546 0.699625 1.0000\n O O3 1.0 0.075838 0.04158799999999998 0.637896 1.0000\n O O4 1.0 0.9241620000000003 0.541588 0.637896 1.0000\n O O5 1.0 0.075838 0.458412 0.3621039999999999 1.0000\n O O6 1.0 0.9241620000000003 0.9584120000000002 0.3621039999999999 1.0000\n O O7 1.0 0.437588 0.028453999999999993 0.300375 1.0000\n O O8 1.0 0.5624120000000001 0.528454 0.300375 1.0000\n F F1 1.0 0.622604 0.25 0.0 1.0000\n F F2 1.0 0.37739600000000006 0.75 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi6O8F2Ru\n_chemical_formula_sum \"Bi6 O8 F2 Ru1\"\n_cell_length_a 5.854082\n_cell_length_b 5.765438\n_cell_length_c 9.08894986\n_cell_angle_alpha 80.93159899\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.299611 0.138079 0.80694 1.0000\n Bi Bi2 1.0 0.700389 0.6380789999999998 0.80694 1.0000\n Bi Bi3 1.0 0.803037 0.25000000000000006 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.196963 0.75 0.4999999999999999 1.0000\n Bi Bi5 1.0 0.299611 0.361921 0.19306 1.0000\n Bi Bi6 1.0 0.700389 0.861921 0.19306 1.0000\n O O1 1.0 0.437588 0.47154599999999997 0.699625 1.0000\n O O2 1.0 0.5624120000000001 0.971546 0.699625 1.0000\n O O3 1.0 0.075838 0.04158799999999998 0.637896 1.0000\n O O4 1.0 0.9241620000000003 0.541588 0.637896 1.0000\n O O5 1.0 0.075838 0.458412 0.3621039999999999 1.0000\n O O6 1.0 0.9241620000000003 0.9584120000000002 0.3621039999999999 1.0000\n O O7 1.0 0.437588 0.028453999999999993 0.300375 1.0000\n O O8 1.0 0.5624120000000001 0.528454 0.300375 1.0000\n F F1 1.0 0.622604 0.25 0.0 1.0000\n F F2 1.0 0.37739600000000006 0.75 0.0 1.0000\n Ru Ru1 1.0 0.32128654300000004 0.5290211309999999 0.5369245479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce664b1c-a056-4d02-aa60-0ec5f869ccc0", "mp_id": "mp-1104064", "action_prompt": "Insert a Be atom in the line between atoms at indices 7 and 9, and the inserted atom must be 2.71 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2H2I2O8\n_chemical_formula_sum \"Zn2 H2 I2 O8\"\n_cell_length_a 5.490621\n_cell_length_b 6.42136829\n_cell_length_c 6.49405885\n_cell_angle_alpha 87.42944496000001\n_cell_angle_beta 64.99219106\n_cell_angle_gamma 83.90990428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.535312 0.364264 0.915868 1.0000\n Zn Zn2 1.0 0.45118100000000005 0.864264 0.084132 1.0000\n H H1 1.0 0.12968600000000005 0.6060339999999999 0.120687 1.0000\n H H2 1.0 0.250374 0.10603399999999998 0.879313 1.0000\n I I1 1.0 0.6941280000000002 0.134653 0.368476 1.0000\n I I2 1.0 0.06260400000000005 0.6346529999999999 0.631524 1.0000\n O O1 1.0 0.77838 0.23101999999999995 0.077097 1.0000\n O O2 1.0 0.855477 0.7310199999999999 0.922903 1.0000\n O O3 1.0 0.015638000000000006 0.998668 0.331101 1.0000\n O O4 1.0 0.346739 0.49866799999999994 0.668899 1.0000\n O O5 1.0 0.505926 0.912681 0.36731 1.0000\n O O6 1.0 0.8732360000000001 0.4126809999999999 0.63269 1.0000\n O O7 1.0 0.29966499999999996 0.58468 0.13639 1.0000\n O O8 1.0 0.4360549999999999 0.08467999999999999 0.86361 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2H2I2O8Be\n_chemical_formula_sum \"Zn2 H2 I2 O8 Be1\"\n_cell_length_a 5.490621\n_cell_length_b 6.42136829\n_cell_length_c 6.49405885\n_cell_angle_alpha 87.42944496000001\n_cell_angle_beta 64.99219106\n_cell_angle_gamma 83.90990428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.535312 0.364264 0.915868 1.0000\n Zn Zn2 1.0 0.45118100000000005 0.864264 0.084132 1.0000\n H H1 1.0 0.12968600000000005 0.6060339999999999 0.120687 1.0000\n H H2 1.0 0.250374 0.10603399999999998 0.879313 1.0000\n I I1 1.0 0.6941280000000002 0.134653 0.368476 1.0000\n I I2 1.0 0.06260400000000005 0.6346529999999999 0.631524 1.0000\n O O1 1.0 0.77838 0.23101999999999995 0.077097 1.0000\n O O2 1.0 0.855477 0.7310199999999999 0.922903 1.0000\n O O3 1.0 0.015638000000000006 0.998668 0.331101 1.0000\n O O4 1.0 0.346739 0.49866799999999994 0.668899 1.0000\n O O5 1.0 0.505926 0.912681 0.36731 1.0000\n O O6 1.0 0.8732360000000001 0.4126809999999999 0.63269 1.0000\n O O7 1.0 0.29966499999999996 0.58468 0.13639 1.0000\n O O8 1.0 0.4360549999999999 0.08467999999999999 0.86361 1.0000\n Be Be1 1.0 0.527849728 0.581385312 0.7593244240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19300a80-0565-4140-bd9b-c88ae1c5de32", "mp_id": "mp-549058", "action_prompt": "Insert a Tm atom in the line between atoms at indices 12 and 5, and the inserted atom must be 0.45 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4Se4O2F4\n_chemical_formula_sum \"Ba4 Fe4 Se4 O2 F4\"\n_cell_length_a 4.26583749\n_cell_length_b 4.2657151\n_cell_length_c 19.946585160000005\n_cell_angle_alpha 89.99747917\n_cell_angle_beta 89.99713968999998\n_cell_angle_gamma 90.00067606999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999987 0.999987 0.329744 1.0000\n Ba Ba2 1.0 0.49998700000000007 0.49998699999999996 0.829744 1.0000\n Ba Ba3 1.0 0.500013 0.500013 0.170256 1.0000\n Ba Ba4 1.0 1.3e-05 1.2999999999999987e-05 0.670256 1.0000\n Fe Fe1 1.0 0.4999999999999999 1.2708328464798107e-20 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 5.839944788493497e-17 0.4999999999999999 0.4999999999999999 1.0000\n Se Se1 1.0 0.49977600000000005 0.49978 0.409556 1.0000\n Se Se2 1.0 0.9997759999999999 0.99978 0.909556 1.0000\n Se Se3 1.0 0.00022400000000000002 0.000221 0.090444 1.0000\n Se Se4 1.0 0.500224 0.500221 0.590444 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O2 1.0 1.499494935771474e-25 1.2708328464798107e-20 0.4999999999999999 1.0000\n F F1 1.0 0.999995 0.500002 0.250006 1.0000\n F F2 1.0 0.499995 1.99999999999999e-06 0.750006 1.0000\n F F3 1.0 0.500005 0.9999980000000002 0.24999399999999997 1.0000\n F F4 1.0 4.999999999999996e-06 0.49999799999999994 0.749994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4Se4O2F4Tm\n_chemical_formula_sum \"Ba4 Fe4 Se4 O2 F4 Tm1\"\n_cell_length_a 4.26583749\n_cell_length_b 4.2657151\n_cell_length_c 19.946585160000005\n_cell_angle_alpha 89.99747917\n_cell_angle_beta 89.99713968999998\n_cell_angle_gamma 90.00067606999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999987 0.999987 0.329744 1.0000\n Ba Ba2 1.0 0.49998700000000007 0.49998699999999996 0.829744 1.0000\n Ba Ba3 1.0 0.500013 0.500013 0.170256 1.0000\n Ba Ba4 1.0 1.3e-05 1.2999999999999987e-05 0.670256 1.0000\n Fe Fe1 1.0 0.4999999999999999 1.2708328464798107e-20 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 5.839944788493497e-17 0.4999999999999999 0.4999999999999999 1.0000\n Se Se1 1.0 0.49977600000000005 0.49978 0.409556 1.0000\n Se Se2 1.0 0.9997759999999999 0.99978 0.909556 1.0000\n Se Se3 1.0 0.00022400000000000002 0.000221 0.090444 1.0000\n Se Se4 1.0 0.500224 0.500221 0.590444 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O2 1.0 1.499494935771474e-25 1.2708328464798107e-20 0.4999999999999999 1.0000\n F F1 1.0 0.999995 0.500002 0.250006 1.0000\n F F2 1.0 0.499995 1.99999999999999e-06 0.750006 1.0000\n F F3 1.0 0.500005 0.9999980000000002 0.24999399999999997 1.0000\n F F4 1.0 4.999999999999996e-06 0.49999799999999994 0.749994 1.0000\n Tm Tm1 1.0 0.4999999999999999 0.3939999999999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "76ef1083-357b-4b7e-a175-a225fe02698a", "mp_id": "mp-1519666", "action_prompt": "Insert a Ta atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.18 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2CeZrO6\n_chemical_formula_sum \"Sr2 Ce1 Zr1 O6\"\n_cell_length_a 6.10087518\n_cell_length_b 6.100875180000001\n_cell_length_c 6.10087518\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.74333828 0.25666172 0.25666172 1.0000\n O O2 1.0 0.25666172 0.74333828 0.74333828 1.0000\n O O3 1.0 0.74333828 0.2566617199999999 0.74333828 1.0000\n O O4 1.0 0.25666172 0.74333828 0.25666172 1.0000\n O O5 1.0 0.74333828 0.74333828 0.25666172 1.0000\n O O6 1.0 0.25666172000000026 0.2566617199999999 0.74333828 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2CeZrO6Ta\n_chemical_formula_sum \"Sr2 Ce1 Zr1 O6 Ta1\"\n_cell_length_a 6.10087518\n_cell_length_b 6.100875180000001\n_cell_length_c 6.10087518\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.74333828 0.25666172 0.25666172 1.0000\n O O2 1.0 0.25666172 0.74333828 0.74333828 1.0000\n O O3 1.0 0.74333828 0.2566617199999999 0.74333828 1.0000\n O O4 1.0 0.25666172 0.74333828 0.25666172 1.0000\n O O5 1.0 0.74333828 0.74333828 0.25666172 1.0000\n O O6 1.0 0.25666172000000026 0.2566617199999999 0.74333828 1.0000\n Ta Ta1 1.0 0.39599999999999996 0.3959999999999999 0.396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "394940ac-0d3b-4765-b509-7688f7de3d9e", "mp_id": "mp-1246950", "action_prompt": "Insert a Sb atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.71 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnC8N6\n_chemical_formula_sum \"Mn1 C8 N6\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnC8N6Sb\n_chemical_formula_sum \"Mn1 C8 N6 Sb1\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n Sb Sb1 1.0 0.18351365600000002 0.801797152 0.8017971520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bec9f66d-4e7c-46d9-bb2e-94b337c82167", "mp_id": "mp-18133", "action_prompt": "Insert a Cd atom in the line between atoms at indices 4 and 24, and the inserted atom must be 3.24 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8Co16P12\n_chemical_formula_sum \"Zr8 Co16 P12\"\n_cell_length_a 12.01426533\n_cell_length_b 12.0152633\n_cell_length_c 3.65191901\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99873488999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.44253467 0.44256316 0.0 1.0000\n Zr Zr2 1.0 0.55744199 0.9999686899999999 0.0 1.0000\n Zr Zr3 1.0 4.411999999997039e-05 0.55745686 0.0 1.0000\n Zr Zr4 1.0 0.66670826 0.33333506 0.0 1.0000\n Zr Zr5 1.0 0.33330323 0.66663962 0.0 1.0000\n Zr Zr6 1.0 0.82459609 0.82461069 0.49999999999999994 1.0000\n Zr Zr7 1.0 0.1753937199999999 0.9999824899999998 0.49999999999999994 1.0000\n Zr Zr8 1.0 9.090000000008075e-06 0.17540886 0.49999999999999994 1.0000\n Co Co1 1.0 0.19275186999999996 0.37308632 0.0 1.0000\n Co Co2 1.0 0.1802760900000001 0.807243 0.0 1.0000\n Co Co3 1.0 0.81974873 0.62698411 0.0 1.0000\n Co Co4 1.0 0.80725052 0.18035459 0.0 1.0000\n Co Co5 1.0 0.37304441 0.19275316999999997 0.0 1.0000\n Co Co6 1.0 0.12602476999999998 0.48208393999999993 0.49999999999999994 1.0000\n Co Co7 1.0 0.35598929 0.8739434 0.49999999999999994 1.0000\n Co Co8 1.0 0.51790576 0.6439248599999999 0.49999999999999994 1.0000\n Co Co9 1.0 0.64401311 0.5180123299999999 0.49999999999999994 1.0000\n Co Co10 1.0 0.87404441 0.3560664299999999 0.49999999999999994 1.0000\n Co Co11 1.0 0.48199079 0.12597862 0.49999999999999994 1.0000\n Co Co12 1.0 8.549999999974658e-06 0.99997962 0.0 1.0000\n Co Co13 1.0 0.72244357 0.9999865499999999 0.49999999999999994 1.0000\n Co Co14 1.0 2.318000000000522e-05 0.72246214 0.49999999999999994 1.0000\n Co Co15 1.0 0.6268802199999999 0.8196162899999999 0.0 1.0000\n Co Co16 1.0 0.27755173 0.27756359 0.49999999999999994 1.0000\n P P1 1.0 0.65438442 0.65437187 0.0 1.0000\n P P2 1.0 0.34562739 0.99999967 0.0 1.0000\n P P3 1.0 0.99999451 0.34564876 0.0 1.0000\n P P4 1.0 0.48084442 0.30659108999999996 0.49999999999999994 1.0000\n P P5 1.0 0.69343595 0.17424271 0.49999999999999994 1.0000\n P P6 1.0 0.82575065 0.5191415699999999 0.49999999999999994 1.0000\n P P7 1.0 0.51915059 0.82571918 0.49999999999999994 1.0000\n P P8 1.0 0.17427826 0.69339208 0.49999999999999994 1.0000\n P P9 1.0 0.82395439 0.9999942799999999 0.0 1.0000\n P P10 1.0 5.409999999952837e-06 0.8240005999999999 0.0 1.0000\n P P11 1.0 0.30657411 0.48085982999999993 0.49999999999999994 1.0000\n P P12 1.0 0.17602071000000002 0.176033 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8Co16P12Cd\n_chemical_formula_sum \"Zr8 Co16 P12 Cd1\"\n_cell_length_a 12.01426533\n_cell_length_b 12.0152633\n_cell_length_c 3.65191901\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99873488999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.44253467 0.44256316 0.0 1.0000\n Zr Zr2 1.0 0.55744199 0.9999686899999999 0.0 1.0000\n Zr Zr3 1.0 4.411999999997039e-05 0.55745686 0.0 1.0000\n Zr Zr4 1.0 0.66670826 0.33333506 0.0 1.0000\n Zr Zr5 1.0 0.33330323 0.66663962 0.0 1.0000\n Zr Zr6 1.0 0.82459609 0.82461069 0.49999999999999994 1.0000\n Zr Zr7 1.0 0.1753937199999999 0.9999824899999998 0.49999999999999994 1.0000\n Zr Zr8 1.0 9.090000000008075e-06 0.17540886 0.49999999999999994 1.0000\n Co Co1 1.0 0.19275186999999996 0.37308632 0.0 1.0000\n Co Co2 1.0 0.1802760900000001 0.807243 0.0 1.0000\n Co Co3 1.0 0.81974873 0.62698411 0.0 1.0000\n Co Co4 1.0 0.80725052 0.18035459 0.0 1.0000\n Co Co5 1.0 0.37304441 0.19275316999999997 0.0 1.0000\n Co Co6 1.0 0.12602476999999998 0.48208393999999993 0.49999999999999994 1.0000\n Co Co7 1.0 0.35598929 0.8739434 0.49999999999999994 1.0000\n Co Co8 1.0 0.51790576 0.6439248599999999 0.49999999999999994 1.0000\n Co Co9 1.0 0.64401311 0.5180123299999999 0.49999999999999994 1.0000\n Co Co10 1.0 0.87404441 0.3560664299999999 0.49999999999999994 1.0000\n Co Co11 1.0 0.48199079 0.12597862 0.49999999999999994 1.0000\n Co Co12 1.0 8.549999999974658e-06 0.99997962 0.0 1.0000\n Co Co13 1.0 0.72244357 0.9999865499999999 0.49999999999999994 1.0000\n Co Co14 1.0 2.318000000000522e-05 0.72246214 0.49999999999999994 1.0000\n Co Co15 1.0 0.6268802199999999 0.8196162899999999 0.0 1.0000\n Co Co16 1.0 0.27755173 0.27756359 0.49999999999999994 1.0000\n P P1 1.0 0.65438442 0.65437187 0.0 1.0000\n P P2 1.0 0.34562739 0.99999967 0.0 1.0000\n P P3 1.0 0.99999451 0.34564876 0.0 1.0000\n P P4 1.0 0.48084442 0.30659108999999996 0.49999999999999994 1.0000\n P P5 1.0 0.69343595 0.17424271 0.49999999999999994 1.0000\n P P6 1.0 0.82575065 0.5191415699999999 0.49999999999999994 1.0000\n P P7 1.0 0.51915059 0.82571918 0.49999999999999994 1.0000\n P P8 1.0 0.17427826 0.69339208 0.49999999999999994 1.0000\n P P9 1.0 0.82395439 0.9999942799999999 0.0 1.0000\n P P10 1.0 5.409999999952837e-06 0.8240005999999999 0.0 1.0000\n P P11 1.0 0.30657411 0.48085982999999993 0.49999999999999994 1.0000\n P P12 1.0 0.17602071000000002 0.176033 0.0 1.0000\n Cd Cd1 1.0 0.5981952117499999 0.65651872625 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7276b3ab-8dcc-43ce-974c-4f391eebd0bd", "mp_id": "mp-569862", "action_prompt": "Insert a Ba atom in the line between atoms at indices 29 and 14, and the inserted atom must be 5.35 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8P4Se18\n_chemical_formula_sum \"Rb8 P4 Se18\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8P4Se18Ba\n_chemical_formula_sum \"Rb8 P4 Se18 Ba1\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n Ba Ba1 1.0 0.07038965914 0.41376047419999984 0.46701376148000023 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b752ce58-1719-4f5d-9625-f8e1a8ada91c", "mp_id": "mp-868007", "action_prompt": "Insert a Hf atom in the line between atoms at indices 11 and 4, and the inserted atom must be 0.73 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3CuNi3O8\n_chemical_formula_sum \"Li3 Cu1 Ni3 O8\"\n_cell_length_a 5.8360728\n_cell_length_b 5.8360728\n_cell_length_c 5.83607304\n_cell_angle_alpha 59.329335500000006\n_cell_angle_beta 59.32933549999999\n_cell_angle_gamma 59.329331169999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 0.0 2.2117383855650615e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 2.2117383855650615e-17 0.4999999999999999 1.0000\n O O1 1.0 0.254374 0.254374 0.254374 1.0000\n O O2 1.0 0.2753400000000001 0.7587019999999999 0.758702 1.0000\n O O3 1.0 0.758702 0.758702 0.27534 1.0000\n O O4 1.0 0.7456259999999998 0.7456260000000001 0.745626 1.0000\n O O5 1.0 0.758702 0.27534 0.758702 1.0000\n O O6 1.0 0.72466 0.241298 0.241298 1.0000\n O O7 1.0 0.24129799999999993 0.24129799999999998 0.72466 1.0000\n O O8 1.0 0.24129799999999993 0.72466 0.241298 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3CuNi3O8Hf\n_chemical_formula_sum \"Li3 Cu1 Ni3 O8 Hf1\"\n_cell_length_a 5.8360728\n_cell_length_b 5.8360728\n_cell_length_c 5.83607304\n_cell_angle_alpha 59.329335500000006\n_cell_angle_beta 59.32933549999999\n_cell_angle_gamma 59.329331169999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 0.0 2.2117383855650615e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 2.2117383855650615e-17 0.4999999999999999 1.0000\n O O1 1.0 0.254374 0.254374 0.254374 1.0000\n O O2 1.0 0.2753400000000001 0.7587019999999999 0.758702 1.0000\n O O3 1.0 0.758702 0.758702 0.27534 1.0000\n O O4 1.0 0.7456259999999998 0.7456260000000001 0.745626 1.0000\n O O5 1.0 0.758702 0.27534 0.758702 1.0000\n O O6 1.0 0.72466 0.241298 0.241298 1.0000\n O O7 1.0 0.24129799999999993 0.24129799999999998 0.72466 1.0000\n O O8 1.0 0.24129799999999993 0.72466 0.241298 1.0000\n Hf Hf1 1.0 0.641861892 0.3099376399999999 0.718861892 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdbbb1d7-9bc2-43f0-a0d9-235a6ddc2fea", "mp_id": "mp-1190284", "action_prompt": "Insert a Ra atom in the line between atoms at indices 2 and 16, and the inserted atom must be 2.78 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi8Se9\n_chemical_formula_sum \"Bi8 Se9\"\n_cell_length_a 4.20604969\n_cell_length_b 4.20604969\n_cell_length_c 34.32393858\n_cell_angle_alpha 86.52853567\n_cell_angle_beta 86.52853567\n_cell_angle_gamma 60.00181730999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.17540470999999994 0.17540471 0.47398226 1.0000\n Bi Bi2 1.0 0.82459529 0.82459529 0.52601774 1.0000\n Bi Bi3 1.0 0.11635295999999999 0.11635295999999998 0.65244134 1.0000\n Bi Bi4 1.0 0.8836470399999999 0.88364704 0.34755866 1.0000\n Bi Bi5 1.0 0.3511712400000001 0.35117123999999994 0.94393659 1.0000\n Bi Bi6 1.0 0.6488287600000004 0.6488287599999999 0.05606341000000001 1.0000\n Bi Bi7 1.0 0.4116539299999999 0.4116539300000001 0.76390992 1.0000\n Bi Bi8 1.0 0.5883460700000007 0.58834607 0.23609008000000004 1.0000\n Se Se1 1.0 0.0 0.0 0.0 1.0000\n Se Se2 1.0 0.06344070999999984 0.06344070999999993 0.8080777800000003 1.0000\n Se Se3 1.0 0.9365592900000002 0.93655929 0.19192222 1.0000\n Se Se4 1.0 0.23556054 0.23556054000000007 0.29279768 1.0000\n Se Se5 1.0 0.7644394600000002 0.7644394600000002 0.70720232 1.0000\n Se Se6 1.0 0.3010894599999999 0.30108946 0.10074326 1.0000\n Se Se7 1.0 0.6989105399999997 0.6989105400000002 0.8992567400000003 1.0000\n Se Se8 1.0 0.4645853500000001 0.46458534999999995 0.60702662 1.0000\n Se Se9 1.0 0.5354146499999994 0.5354146500000001 0.39297338 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi8Se9Ra\n_chemical_formula_sum \"Bi8 Se9 Ra1\"\n_cell_length_a 4.20604969\n_cell_length_b 4.20604969\n_cell_length_c 34.32393858\n_cell_angle_alpha 86.52853567\n_cell_angle_beta 86.52853567\n_cell_angle_gamma 60.00181730999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.17540470999999994 0.17540471 0.47398226 1.0000\n Bi Bi2 1.0 0.82459529 0.82459529 0.52601774 1.0000\n Bi Bi3 1.0 0.11635295999999999 0.11635295999999998 0.65244134 1.0000\n Bi Bi4 1.0 0.8836470399999999 0.88364704 0.34755866 1.0000\n Bi Bi5 1.0 0.3511712400000001 0.35117123999999994 0.94393659 1.0000\n Bi Bi6 1.0 0.6488287600000004 0.6488287599999999 0.05606341000000001 1.0000\n Bi Bi7 1.0 0.4116539299999999 0.4116539300000001 0.76390992 1.0000\n Bi Bi8 1.0 0.5883460700000007 0.58834607 0.23609008000000004 1.0000\n Se Se1 1.0 0.0 0.0 0.0 1.0000\n Se Se2 1.0 0.06344070999999984 0.06344070999999993 0.8080777800000003 1.0000\n Se Se3 1.0 0.9365592900000002 0.93655929 0.19192222 1.0000\n Se Se4 1.0 0.23556054 0.23556054000000007 0.29279768 1.0000\n Se Se5 1.0 0.7644394600000002 0.7644394600000002 0.70720232 1.0000\n Se Se6 1.0 0.3010894599999999 0.30108946 0.10074326 1.0000\n Se Se7 1.0 0.6989105399999997 0.6989105400000002 0.8992567400000003 1.0000\n Se Se8 1.0 0.4645853500000001 0.46458534999999995 0.60702662 1.0000\n Se Se9 1.0 0.5354146499999994 0.5354146500000001 0.39297338 1.0000\n Ra Ra1 1.0 0.2429095903799999 0.24290959038 0.57408201608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b96886c1-2a15-43aa-803a-b013ddee5a37", "mp_id": "mp-505098", "action_prompt": "Insert a Pt atom in the line between atoms at indices 45 and 28, and the inserted atom must be 5.93 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8Se12O48\n_chemical_formula_sum \"Fe8 Se12 O48\"\n_cell_length_a 8.93422158\n_cell_length_b 8.57045447\n_cell_length_c 14.581498490000001\n_cell_angle_alpha 55.32907682\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.46772838999999994 0.8694863899999999 0.3821093900000001 1.0000\n Fe Fe2 1.0 0.96772839 0.13051360999999997 0.11789061000000003 1.0000\n Fe Fe3 1.0 0.53227161 0.13051361000000003 0.61789061 1.0000\n Fe Fe4 1.0 0.03227161 0.86948639 0.88210939 1.0000\n Fe Fe5 1.0 0.03147736 0.6321253499999999 0.61586057 1.0000\n Fe Fe6 1.0 0.53147736 0.3678746499999999 0.8841394300000002 1.0000\n Fe Fe7 1.0 0.96852264 0.36787464999999997 0.38413943000000006 1.0000\n Fe Fe8 1.0 0.46852263999999993 0.63212535 0.11586057 1.0000\n Se Se1 1.0 0.25286112 0.45551739999999996 0.5074719700000001 1.0000\n Se Se2 1.0 0.7528611199999997 0.5444826 0.99252803 1.0000\n Se Se3 1.0 0.74713888 0.5444826000000001 0.49252803 1.0000\n Se Se4 1.0 0.24713887999999998 0.4555174 0.00747197 1.0000\n Se Se5 1.0 0.3759235199999999 0.7451136499999998 0.6518283700000002 1.0000\n Se Se6 1.0 0.87592352 0.25488634999999976 0.8481716300000001 1.0000\n Se Se7 1.0 0.62407648 0.2548863499999998 0.3481716300000001 1.0000\n Se Se8 1.0 0.12407648 0.74511365 0.15182837 1.0000\n Se Se9 1.0 0.11891897999999998 0.03231570999999989 0.3569011600000001 1.0000\n Se Se10 1.0 0.61891898 0.96768429 0.14309884000000003 1.0000\n Se Se11 1.0 0.88108102 0.9676842899999998 0.64309884 1.0000\n Se Se12 1.0 0.38108102 0.03231571 0.85690116 1.0000\n O O1 1.0 0.12081461 0.49481562 0.41731365 1.0000\n O O2 1.0 0.62081461 0.50518438 0.08268635000000002 1.0000\n O O3 1.0 0.8791853899999997 0.5051843799999999 0.5826863500000001 1.0000\n O O4 1.0 0.37918539 0.4948156199999999 0.9173136500000001 1.0000\n O O5 1.0 0.18795277 0.4569188300000001 0.61327762 1.0000\n O O6 1.0 0.68795277 0.5430811699999999 0.88672238 1.0000\n O O7 1.0 0.81204723 0.5430811699999999 0.38672238000000014 1.0000\n O O8 1.0 0.31204723 0.45691883000000005 0.11327762 1.0000\n O O9 1.0 0.33023225 0.24828016 0.55476233 1.0000\n O O10 1.0 0.83023225 0.75171984 0.94523767 1.0000\n O O11 1.0 0.6697677499999998 0.7517198399999998 0.44523767000000014 1.0000\n O O12 1.0 0.16976775 0.24828016 0.05476233000000001 1.0000\n O O13 1.0 0.37764152 0.6239236299999998 0.43550243000000016 1.0000\n O O14 1.0 0.8776415199999998 0.37607636999999994 0.06449757000000002 1.0000\n O O15 1.0 0.62235848 0.37607637000000005 0.56449757 1.0000\n O O16 1.0 0.12235848 0.6239236299999998 0.9355024300000001 1.0000\n O O17 1.0 0.47697735 0.5486808199999997 0.7212877200000001 1.0000\n O O18 1.0 0.97697735 0.45131917999999976 0.7787122800000003 1.0000\n O O19 1.0 0.52302265 0.45131918 0.27871228 1.0000\n O O20 1.0 0.023022649999999995 0.54868082 0.22128772 1.0000\n O O21 1.0 0.42110278 0.8859587099999997 0.6902531100000002 1.0000\n O O22 1.0 0.92110278 0.11404128999999985 0.8097468900000001 1.0000\n O O23 1.0 0.57889722 0.11404128999999995 0.30974689000000005 1.0000\n O O24 1.0 0.07889722 0.88595871 0.19025311 1.0000\n O O25 1.0 0.40477814 0.8544931899999999 0.5171109500000001 1.0000\n O O26 1.0 0.9047781399999999 0.14550681000000007 0.98288905 1.0000\n O O27 1.0 0.59522186 0.14550680999999985 0.48288905000000004 1.0000\n O O28 1.0 0.09522185999999996 0.85449319 0.01711095 1.0000\n O O29 1.0 0.1944901 0.7048709999999997 0.6758044200000002 1.0000\n O O30 1.0 0.6944901 0.295129 0.8241955800000001 1.0000\n O O31 1.0 0.8055099 0.29512900000000003 0.32419558 1.0000\n O O32 1.0 0.3055099 0.704871 0.17580442000000004 1.0000\n O O33 1.0 0.9960008499999999 0.11881806999999998 0.25538747 1.0000\n O O34 1.0 0.49600084999999994 0.8811819300000001 0.24461253000000002 1.0000\n O O35 1.0 0.00399915 0.8811819299999997 0.7446125300000004 1.0000\n O O36 1.0 0.50399915 0.11881807000000004 0.75538747 1.0000\n O O37 1.0 0.07641675999999999 0.8084739599999999 0.45423048000000005 1.0000\n O O38 1.0 0.57641676 0.19152603999999998 0.04576952 1.0000\n O O39 1.0 0.92358324 0.19152603999999993 0.54576952 1.0000\n O O40 1.0 0.42358324 0.80847396 0.95423048 1.0000\n O O41 1.0 0.11202449999999999 0.1648843599999998 0.4063033400000002 1.0000\n O O42 1.0 0.6120245 0.83511564 0.09369666 1.0000\n O O43 1.0 0.8879754999999998 0.8351156400000002 0.59369666 1.0000\n O O44 1.0 0.38797549999999986 0.1648843599999997 0.9063033400000003 1.0000\n O O45 1.0 0.2863493499999999 0.03669008 0.30860956 1.0000\n O O46 1.0 0.78634935 0.9633099199999998 0.19139044000000008 1.0000\n O O47 1.0 0.7136506499999998 0.9633099199999998 0.69139044 1.0000\n O O48 1.0 0.21365065 0.03669008 0.80860956 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8Se12O48Pt\n_chemical_formula_sum \"Fe8 Se12 O48 Pt1\"\n_cell_length_a 8.93422158\n_cell_length_b 8.57045447\n_cell_length_c 14.581498490000001\n_cell_angle_alpha 55.32907682\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.46772838999999994 0.8694863899999999 0.3821093900000001 1.0000\n Fe Fe2 1.0 0.96772839 0.13051360999999997 0.11789061000000003 1.0000\n Fe Fe3 1.0 0.53227161 0.13051361000000003 0.61789061 1.0000\n Fe Fe4 1.0 0.03227161 0.86948639 0.88210939 1.0000\n Fe Fe5 1.0 0.03147736 0.6321253499999999 0.61586057 1.0000\n Fe Fe6 1.0 0.53147736 0.3678746499999999 0.8841394300000002 1.0000\n Fe Fe7 1.0 0.96852264 0.36787464999999997 0.38413943000000006 1.0000\n Fe Fe8 1.0 0.46852263999999993 0.63212535 0.11586057 1.0000\n Se Se1 1.0 0.25286112 0.45551739999999996 0.5074719700000001 1.0000\n Se Se2 1.0 0.7528611199999997 0.5444826 0.99252803 1.0000\n Se Se3 1.0 0.74713888 0.5444826000000001 0.49252803 1.0000\n Se Se4 1.0 0.24713887999999998 0.4555174 0.00747197 1.0000\n Se Se5 1.0 0.3759235199999999 0.7451136499999998 0.6518283700000002 1.0000\n Se Se6 1.0 0.87592352 0.25488634999999976 0.8481716300000001 1.0000\n Se Se7 1.0 0.62407648 0.2548863499999998 0.3481716300000001 1.0000\n Se Se8 1.0 0.12407648 0.74511365 0.15182837 1.0000\n Se Se9 1.0 0.11891897999999998 0.03231570999999989 0.3569011600000001 1.0000\n Se Se10 1.0 0.61891898 0.96768429 0.14309884000000003 1.0000\n Se Se11 1.0 0.88108102 0.9676842899999998 0.64309884 1.0000\n Se Se12 1.0 0.38108102 0.03231571 0.85690116 1.0000\n O O1 1.0 0.12081461 0.49481562 0.41731365 1.0000\n O O2 1.0 0.62081461 0.50518438 0.08268635000000002 1.0000\n O O3 1.0 0.8791853899999997 0.5051843799999999 0.5826863500000001 1.0000\n O O4 1.0 0.37918539 0.4948156199999999 0.9173136500000001 1.0000\n O O5 1.0 0.18795277 0.4569188300000001 0.61327762 1.0000\n O O6 1.0 0.68795277 0.5430811699999999 0.88672238 1.0000\n O O7 1.0 0.81204723 0.5430811699999999 0.38672238000000014 1.0000\n O O8 1.0 0.31204723 0.45691883000000005 0.11327762 1.0000\n O O9 1.0 0.33023225 0.24828016 0.55476233 1.0000\n O O10 1.0 0.83023225 0.75171984 0.94523767 1.0000\n O O11 1.0 0.6697677499999998 0.7517198399999998 0.44523767000000014 1.0000\n O O12 1.0 0.16976775 0.24828016 0.05476233000000001 1.0000\n O O13 1.0 0.37764152 0.6239236299999998 0.43550243000000016 1.0000\n O O14 1.0 0.8776415199999998 0.37607636999999994 0.06449757000000002 1.0000\n O O15 1.0 0.62235848 0.37607637000000005 0.56449757 1.0000\n O O16 1.0 0.12235848 0.6239236299999998 0.9355024300000001 1.0000\n O O17 1.0 0.47697735 0.5486808199999997 0.7212877200000001 1.0000\n O O18 1.0 0.97697735 0.45131917999999976 0.7787122800000003 1.0000\n O O19 1.0 0.52302265 0.45131918 0.27871228 1.0000\n O O20 1.0 0.023022649999999995 0.54868082 0.22128772 1.0000\n O O21 1.0 0.42110278 0.8859587099999997 0.6902531100000002 1.0000\n O O22 1.0 0.92110278 0.11404128999999985 0.8097468900000001 1.0000\n O O23 1.0 0.57889722 0.11404128999999995 0.30974689000000005 1.0000\n O O24 1.0 0.07889722 0.88595871 0.19025311 1.0000\n O O25 1.0 0.40477814 0.8544931899999999 0.5171109500000001 1.0000\n O O26 1.0 0.9047781399999999 0.14550681000000007 0.98288905 1.0000\n O O27 1.0 0.59522186 0.14550680999999985 0.48288905000000004 1.0000\n O O28 1.0 0.09522185999999996 0.85449319 0.01711095 1.0000\n O O29 1.0 0.1944901 0.7048709999999997 0.6758044200000002 1.0000\n O O30 1.0 0.6944901 0.295129 0.8241955800000001 1.0000\n O O31 1.0 0.8055099 0.29512900000000003 0.32419558 1.0000\n O O32 1.0 0.3055099 0.704871 0.17580442000000004 1.0000\n O O33 1.0 0.9960008499999999 0.11881806999999998 0.25538747 1.0000\n O O34 1.0 0.49600084999999994 0.8811819300000001 0.24461253000000002 1.0000\n O O35 1.0 0.00399915 0.8811819299999997 0.7446125300000004 1.0000\n O O36 1.0 0.50399915 0.11881807000000004 0.75538747 1.0000\n O O37 1.0 0.07641675999999999 0.8084739599999999 0.45423048000000005 1.0000\n O O38 1.0 0.57641676 0.19152603999999998 0.04576952 1.0000\n O O39 1.0 0.92358324 0.19152603999999993 0.54576952 1.0000\n O O40 1.0 0.42358324 0.80847396 0.95423048 1.0000\n O O41 1.0 0.11202449999999999 0.1648843599999998 0.4063033400000002 1.0000\n O O42 1.0 0.6120245 0.83511564 0.09369666 1.0000\n O O43 1.0 0.8879754999999998 0.8351156400000002 0.59369666 1.0000\n O O44 1.0 0.38797549999999986 0.1648843599999997 0.9063033400000003 1.0000\n O O45 1.0 0.2863493499999999 0.03669008 0.30860956 1.0000\n O O46 1.0 0.78634935 0.9633099199999998 0.19139044000000008 1.0000\n O O47 1.0 0.7136506499999998 0.9633099199999998 0.69139044 1.0000\n O O48 1.0 0.21365065 0.03669008 0.80860956 1.0000\n Pt Pt1 1.0 0.46410144237 0.22433396944999992 0.65451585576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67629e4d-aba5-4e3c-8f7c-ebc570eda3dd", "mp_id": "mp-768070", "action_prompt": "Insert a Hs atom in the line between atoms at indices 26 and 12, and the inserted atom must be 1.36 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ni4P4C4O28\n_chemical_formula_sum \"Na8 Ni4 P4 C4 O28\"\n_cell_length_a 10.09848388\n_cell_length_b 10.32168703\n_cell_length_c 6.66640153\n_cell_angle_alpha 90.48000207\n_cell_angle_beta 90.24369472999999\n_cell_angle_gamma 60.59041195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.007214999999999993 0.259881 0.481774 1.0000\n Na Na2 1.0 0.005753000000000024 0.2606029999999999 0.017044 1.0000\n Na Na3 1.0 0.4887340000000001 0.253606 0.98985 1.0000\n Na Na4 1.0 0.490705 0.250125 0.513099 1.0000\n Na Na5 1.0 0.8562010000000002 0.05533299999999999 0.736357 1.0000\n Na Na6 1.0 0.5057120000000002 0.749555 0.010486 1.0000\n Na Na7 1.0 0.505165 0.749649 0.48783299999999996 1.0000\n Na Na8 1.0 0.999656 0.7342839999999997 0.979766 1.0000\n Ni Ni1 1.0 0.283275 0.06412099999999998 0.750738 1.0000\n Ni Ni2 1.0 0.21499200000000004 0.4391189999999998 0.255713 1.0000\n Ni Ni3 1.0 0.786273 0.561176 0.749661 1.0000\n Ni Ni4 1.0 0.7195489999999999 0.935625 0.253676 1.0000\n P P1 1.0 0.350415 0.070078 0.249955 1.0000\n P P2 1.0 0.150679 0.430103 0.7511099999999999 1.0000\n P P3 1.0 0.850261 0.573118 0.250967 1.0000\n P P4 1.0 0.645902 0.933858 0.7499349999999999 1.0000\n C C1 1.0 0.8211910000000002 0.10988399999999995 0.247381 1.0000\n C C2 1.0 0.320377 0.607905 0.2507 1.0000\n C C3 1.0 0.680434 0.387765 0.749807 1.0000\n C C4 1.0 0.18033899999999997 0.891889 0.752467 1.0000\n O O1 1.0 0.097632 0.03759 0.7483350000000001 1.0000\n O O2 1.0 0.266646 0.057107999999999985 0.063677 1.0000\n O O3 1.0 0.267643 0.058581 0.43673 1.0000\n O O4 1.0 0.14312700000000003 0.28299499999999994 0.752566 1.0000\n O O5 1.0 0.019052000000000024 0.441334 0.250345 1.0000\n O O6 1.0 0.4765080000000001 0.065302 0.75745 1.0000\n O O7 1.0 0.3554820000000001 0.218105 0.249697 1.0000\n O O8 1.0 0.23341600000000007 0.443834 0.9385870000000001 1.0000\n O O9 1.0 0.23607500000000012 0.43666999999999984 0.565006 1.0000\n O O10 1.0 0.67573 0.154376 0.250338 1.0000\n O O11 1.0 0.17602200000000004 0.652958 0.249656 1.0000\n O O12 1.0 0.403254 0.463636 0.254776 1.0000\n O O13 1.0 0.6261390000000002 0.299984 0.751945 1.0000\n O O14 1.0 0.11889400000000007 0.8125739999999999 0.759749 1.0000\n O O15 1.0 0.87383 0.1978459999999999 0.247702 1.0000\n O O16 1.0 0.375711 0.693141 0.248018 1.0000\n O O17 1.0 0.598703 0.530905 0.7493439999999999 1.0000\n O O18 1.0 0.827087 0.336482 0.747789 1.0000\n O O19 1.0 0.3255580000000001 0.8442269999999997 0.749034 1.0000\n O O20 1.0 0.769347 0.553738 0.064637 1.0000\n O O21 1.0 0.768739 0.558244 0.437018 1.0000\n O O22 1.0 0.6429310000000001 0.7864149999999999 0.74847 1.0000\n O O23 1.0 0.518848 0.939367 0.248878 1.0000\n O O24 1.0 0.9826130000000001 0.557755 0.755889 1.0000\n O O25 1.0 0.8542420000000001 0.719726 0.24394000000000002 1.0000\n O O26 1.0 0.7189350000000001 0.960044 0.56324 1.0000\n O O27 1.0 0.7323140000000002 0.9493759999999999 0.932966 1.0000\n O O28 1.0 0.9055050000000001 0.966883 0.24605199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ni4P4C4O28Hs\n_chemical_formula_sum \"Na8 Ni4 P4 C4 O28 Hs1\"\n_cell_length_a 10.09848388\n_cell_length_b 10.32168703\n_cell_length_c 6.66640153\n_cell_angle_alpha 90.48000207\n_cell_angle_beta 90.24369472999999\n_cell_angle_gamma 60.59041195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.007214999999999993 0.259881 0.481774 1.0000\n Na Na2 1.0 0.005753000000000024 0.2606029999999999 0.017044 1.0000\n Na Na3 1.0 0.4887340000000001 0.253606 0.98985 1.0000\n Na Na4 1.0 0.490705 0.250125 0.513099 1.0000\n Na Na5 1.0 0.8562010000000002 0.05533299999999999 0.736357 1.0000\n Na Na6 1.0 0.5057120000000002 0.749555 0.010486 1.0000\n Na Na7 1.0 0.505165 0.749649 0.48783299999999996 1.0000\n Na Na8 1.0 0.999656 0.7342839999999997 0.979766 1.0000\n Ni Ni1 1.0 0.283275 0.06412099999999998 0.750738 1.0000\n Ni Ni2 1.0 0.21499200000000004 0.4391189999999998 0.255713 1.0000\n Ni Ni3 1.0 0.786273 0.561176 0.749661 1.0000\n Ni Ni4 1.0 0.7195489999999999 0.935625 0.253676 1.0000\n P P1 1.0 0.350415 0.070078 0.249955 1.0000\n P P2 1.0 0.150679 0.430103 0.7511099999999999 1.0000\n P P3 1.0 0.850261 0.573118 0.250967 1.0000\n P P4 1.0 0.645902 0.933858 0.7499349999999999 1.0000\n C C1 1.0 0.8211910000000002 0.10988399999999995 0.247381 1.0000\n C C2 1.0 0.320377 0.607905 0.2507 1.0000\n C C3 1.0 0.680434 0.387765 0.749807 1.0000\n C C4 1.0 0.18033899999999997 0.891889 0.752467 1.0000\n O O1 1.0 0.097632 0.03759 0.7483350000000001 1.0000\n O O2 1.0 0.266646 0.057107999999999985 0.063677 1.0000\n O O3 1.0 0.267643 0.058581 0.43673 1.0000\n O O4 1.0 0.14312700000000003 0.28299499999999994 0.752566 1.0000\n O O5 1.0 0.019052000000000024 0.441334 0.250345 1.0000\n O O6 1.0 0.4765080000000001 0.065302 0.75745 1.0000\n O O7 1.0 0.3554820000000001 0.218105 0.249697 1.0000\n O O8 1.0 0.23341600000000007 0.443834 0.9385870000000001 1.0000\n O O9 1.0 0.23607500000000012 0.43666999999999984 0.565006 1.0000\n O O10 1.0 0.67573 0.154376 0.250338 1.0000\n O O11 1.0 0.17602200000000004 0.652958 0.249656 1.0000\n O O12 1.0 0.403254 0.463636 0.254776 1.0000\n O O13 1.0 0.6261390000000002 0.299984 0.751945 1.0000\n O O14 1.0 0.11889400000000007 0.8125739999999999 0.759749 1.0000\n O O15 1.0 0.87383 0.1978459999999999 0.247702 1.0000\n O O16 1.0 0.375711 0.693141 0.248018 1.0000\n O O17 1.0 0.598703 0.530905 0.7493439999999999 1.0000\n O O18 1.0 0.827087 0.336482 0.747789 1.0000\n O O19 1.0 0.3255580000000001 0.8442269999999997 0.749034 1.0000\n O O20 1.0 0.769347 0.553738 0.064637 1.0000\n O O21 1.0 0.768739 0.558244 0.437018 1.0000\n O O22 1.0 0.6429310000000001 0.7864149999999999 0.74847 1.0000\n O O23 1.0 0.518848 0.939367 0.248878 1.0000\n O O24 1.0 0.9826130000000001 0.557755 0.755889 1.0000\n O O25 1.0 0.8542420000000001 0.719726 0.24394000000000002 1.0000\n O O26 1.0 0.7189350000000001 0.960044 0.56324 1.0000\n O O27 1.0 0.7323140000000002 0.9493759999999999 0.932966 1.0000\n O O28 1.0 0.9055050000000001 0.966883 0.24605199999999997 1.0000\n Hs Hs1 1.0 0.351038241 0.08828532100000001 0.24992326600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba984339-fcc1-48e8-b6a6-758809f877a2", "mp_id": "mp-570258", "action_prompt": "Insert a W atom in the line between atoms at indices 2 and 16, and the inserted atom must be 0.55 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Al4N8\n_chemical_formula_sum \"Ca6 Al4 N8\"\n_cell_length_a 6.70681437\n_cell_length_b 6.70681437\n_cell_length_c 5.49639854\n_cell_angle_alpha 88.31770329999999\n_cell_angle_beta 88.31770329999999\n_cell_angle_gamma 75.76571166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7464205600000003 0.02168804 0.54514495 1.0000\n Ca Ca2 1.0 0.25357944000000004 0.9783119599999999 0.45485505000000004 1.0000\n Ca Ca3 1.0 0.39855157999999996 0.60144842 0.75 1.0000\n Ca Ca4 1.0 0.6014484200000002 0.39855157999999996 0.25 1.0000\n Ca Ca5 1.0 0.021688040000000054 0.7464205599999998 0.04514495 1.0000\n Ca Ca6 1.0 0.9783119600000002 0.25357943999999993 0.9548550500000001 1.0000\n Al Al1 1.0 0.4142206800000001 0.17648586 0.91225092 1.0000\n Al Al2 1.0 0.58577932 0.82351414 0.08774908 1.0000\n Al Al3 1.0 0.82351414 0.58577932 0.58774908 1.0000\n Al Al4 1.0 0.17648585999999997 0.41422068 0.4122509200000001 1.0000\n N N1 1.0 0.6962778200000003 0.0583633 0.01994632 1.0000\n N N2 1.0 0.26354645000000015 0.40978035 0.08226734 1.0000\n N N3 1.0 0.9416367000000003 0.30372218 0.4800536799999999 1.0000\n N N4 1.0 0.4097803500000002 0.26354645 0.58226734 1.0000\n N N5 1.0 0.0583633 0.69627782 0.51994632 1.0000\n N N6 1.0 0.5902196500000002 0.7364535499999999 0.41773266000000003 1.0000\n N N7 1.0 0.30372218000000006 0.9416366999999998 0.9800536800000001 1.0000\n N N8 1.0 0.7364535500000001 0.59021965 0.91773266 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Al4N8W\n_chemical_formula_sum \"Ca6 Al4 N8 W1\"\n_cell_length_a 6.70681437\n_cell_length_b 6.70681437\n_cell_length_c 5.49639854\n_cell_angle_alpha 88.31770329999999\n_cell_angle_beta 88.31770329999999\n_cell_angle_gamma 75.76571166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7464205600000003 0.02168804 0.54514495 1.0000\n Ca Ca2 1.0 0.25357944000000004 0.9783119599999999 0.45485505000000004 1.0000\n Ca Ca3 1.0 0.39855157999999996 0.60144842 0.75 1.0000\n Ca Ca4 1.0 0.6014484200000002 0.39855157999999996 0.25 1.0000\n Ca Ca5 1.0 0.021688040000000054 0.7464205599999998 0.04514495 1.0000\n Ca Ca6 1.0 0.9783119600000002 0.25357943999999993 0.9548550500000001 1.0000\n Al Al1 1.0 0.4142206800000001 0.17648586 0.91225092 1.0000\n Al Al2 1.0 0.58577932 0.82351414 0.08774908 1.0000\n Al Al3 1.0 0.82351414 0.58577932 0.58774908 1.0000\n Al Al4 1.0 0.17648585999999997 0.41422068 0.4122509200000001 1.0000\n N N1 1.0 0.6962778200000003 0.0583633 0.01994632 1.0000\n N N2 1.0 0.26354645000000015 0.40978035 0.08226734 1.0000\n N N3 1.0 0.9416367000000003 0.30372218 0.4800536799999999 1.0000\n N N4 1.0 0.4097803500000002 0.26354645 0.58226734 1.0000\n N N5 1.0 0.0583633 0.69627782 0.51994632 1.0000\n N N6 1.0 0.5902196500000002 0.7364535499999999 0.41773266000000003 1.0000\n N N7 1.0 0.30372218000000006 0.9416366999999998 0.9800536800000001 1.0000\n N N8 1.0 0.7364535500000001 0.59021965 0.91773266 1.0000\n W W1 1.0 0.3784477472 0.6735683353599999 0.79877138016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "814dc818-c451-4551-a8f8-8d60f6293080", "mp_id": "mp-20083", "action_prompt": "Insert a Ne atom in the line between atoms at indices 9 and 0, and the inserted atom must be 0.64 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Cu4Si4\n_chemical_formula_sum \"Sc4 Cu4 Si4\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Cu4Si4Ne\n_chemical_formula_sum \"Sc4 Cu4 Si4 Ne1\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n Ne Ne1 1.0 0.36450000000000005 0.8243862738400002 0.65351244935 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aac8be88-7db4-42b9-b007-ae066c9ba66b", "mp_id": "mp-1196873", "action_prompt": "Insert a Ar atom in the line between atoms at indices 17 and 14, and the inserted atom must be 2.07 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er6Co8Ge26\n_chemical_formula_sum \"Er6 Co8 Ge26\"\n_cell_length_a 8.763719\n_cell_length_b 8.763719\n_cell_length_c 8.763719\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Er Er2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Er Er3 1.0 0.75 0.0 0.4999999999999999 1.0000\n Er Er4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Er Er5 1.0 0.4999999999999999 0.75 0.0 1.0000\n Er Er6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.75 0.25 0.75 1.0000\n Co Co2 1.0 0.25 0.75 0.25 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.75 0.75 1.0000\n Co Co6 1.0 0.75 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.75 0.75 0.75 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804858 0.347024 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.652976 0.4999999999999999 0.804858 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195142 0.652976 1.0000\n Ge Ge6 1.0 0.195142 0.652976 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.347024 0.4999999999999999 0.195142 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804858 0.347024 1.0000\n Ge Ge9 1.0 0.804858 0.652976 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.652976 0.4999999999999999 0.195142 1.0000\n Ge Ge11 1.0 0.195142 0.347024 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.347024 0.4999999999999999 0.804858 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804858 0.652976 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195142 0.347024 1.0000\n Ge Ge15 1.0 0.304858 0.0 0.847024 1.0000\n Ge Ge16 1.0 0.152976 0.304858 0.0 1.0000\n Ge Ge17 1.0 0.0 0.152976 0.695142 1.0000\n Ge Ge18 1.0 0.695142 0.0 0.152976 1.0000\n Ge Ge19 1.0 0.847024 0.695142 0.0 1.0000\n Ge Ge20 1.0 0.0 0.847024 0.304858 1.0000\n Ge Ge21 1.0 0.304858 0.0 0.152976 1.0000\n Ge Ge22 1.0 0.152976 0.695142 0.0 1.0000\n Ge Ge23 1.0 0.695142 0.0 0.847024 1.0000\n Ge Ge24 1.0 0.847024 0.304858 0.0 1.0000\n Ge Ge25 1.0 0.0 0.152976 0.304858 1.0000\n Ge Ge26 1.0 0.0 0.847024 0.695142 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er6Co8Ge26Ar\n_chemical_formula_sum \"Er6 Co8 Ge26 Ar1\"\n_cell_length_a 8.763719\n_cell_length_b 8.763719\n_cell_length_c 8.763719\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Er Er2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Er Er3 1.0 0.75 0.0 0.4999999999999999 1.0000\n Er Er4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Er Er5 1.0 0.4999999999999999 0.75 0.0 1.0000\n Er Er6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.75 0.25 0.75 1.0000\n Co Co2 1.0 0.25 0.75 0.25 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.75 0.75 1.0000\n Co Co6 1.0 0.75 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.75 0.75 0.75 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804858 0.347024 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.652976 0.4999999999999999 0.804858 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195142 0.652976 1.0000\n Ge Ge6 1.0 0.195142 0.652976 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.347024 0.4999999999999999 0.195142 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804858 0.347024 1.0000\n Ge Ge9 1.0 0.804858 0.652976 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.652976 0.4999999999999999 0.195142 1.0000\n Ge Ge11 1.0 0.195142 0.347024 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.347024 0.4999999999999999 0.804858 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804858 0.652976 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195142 0.347024 1.0000\n Ge Ge15 1.0 0.304858 0.0 0.847024 1.0000\n Ge Ge16 1.0 0.152976 0.304858 0.0 1.0000\n Ge Ge17 1.0 0.0 0.152976 0.695142 1.0000\n Ge Ge18 1.0 0.695142 0.0 0.152976 1.0000\n Ge Ge19 1.0 0.847024 0.695142 0.0 1.0000\n Ge Ge20 1.0 0.0 0.847024 0.304858 1.0000\n Ge Ge21 1.0 0.304858 0.0 0.152976 1.0000\n Ge Ge22 1.0 0.152976 0.695142 0.0 1.0000\n Ge Ge23 1.0 0.695142 0.0 0.847024 1.0000\n Ge Ge24 1.0 0.847024 0.304858 0.0 1.0000\n Ge Ge25 1.0 0.0 0.152976 0.304858 1.0000\n Ge Ge26 1.0 0.0 0.847024 0.695142 1.0000\n Ar Ar1 1.0 0.546963632 0.4999999999999999 0.5935914059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac3c6230-bff3-4582-8a38-ecbd7acea67a", "mp_id": "mp-26941", "action_prompt": "Insert a Md atom in the line between atoms at indices 27 and 6, and the inserted atom must be 0.97 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P4O16\n_chemical_formula_sum \"Li4 Mn4 P4 O16\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P4O16Md\n_chemical_formula_sum \"Li4 Mn4 P4 O16 Md1\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n Md Md1 1.0 0.51101172 0.7013274599999998 0.56343686 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "300cee4a-5723-4538-b034-f14095ab5334", "mp_id": "mp-2231123", "action_prompt": "Insert a Cu atom in the line between atoms at indices 10 and 4, and the inserted atom must be 3.00 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4MgTi2Ge2O10\n_chemical_formula_sum \"Na4 Mg1 Ti2 Ge2 O10\"\n_cell_length_a 5.8387014\n_cell_length_b 6.63496181\n_cell_length_c 6.63496181\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.98772003 0.9765215299999999 0.9765215299999999 1.0000\n Na Na2 1.0 0.98772003 0.52347847 0.9765215299999999 1.0000\n Na Na3 1.0 0.98772003 0.52347847 0.52347847 1.0000\n Na Na4 1.0 0.98772003 0.9765215299999999 0.52347847 1.0000\n Mg Mg1 1.0 0.16877865 0.24999999999999992 0.24999999999999992 1.0000\n Ti Ti1 1.0 0.53552865 0.75 0.75 1.0000\n Ti Ti2 1.0 0.55790479 0.24999999999999992 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.47670998 0.24999999999999992 0.75 1.0000\n Ge Ge2 1.0 0.47670998 0.75 0.24999999999999992 1.0000\n O O1 1.0 0.66135243 0.75 0.46589352 1.0000\n O O2 1.0 0.66135243 0.75 0.03410648 1.0000\n O O3 1.0 0.66135243 0.46589352 0.75 1.0000\n O O4 1.0 0.66135243 0.03410648 0.75 1.0000\n O O5 1.0 0.29851898 0.96716046 0.24999999999999992 1.0000\n O O6 1.0 0.29851898 0.24999999999999992 0.96716046 1.0000\n O O7 1.0 0.29851898 0.24999999999999992 0.53283954 1.0000\n O O8 1.0 0.29851898 0.53283954 0.24999999999999992 1.0000\n O O9 1.0 0.86106539 0.24999999999999992 0.24999999999999992 1.0000\n O O10 1.0 0.23293683 0.75 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4MgTi2Ge2O10Cu\n_chemical_formula_sum \"Na4 Mg1 Ti2 Ge2 O10 Cu1\"\n_cell_length_a 5.8387014\n_cell_length_b 6.63496181\n_cell_length_c 6.63496181\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.98772003 0.9765215299999999 0.9765215299999999 1.0000\n Na Na2 1.0 0.98772003 0.52347847 0.9765215299999999 1.0000\n Na Na3 1.0 0.98772003 0.52347847 0.52347847 1.0000\n Na Na4 1.0 0.98772003 0.9765215299999999 0.52347847 1.0000\n Mg Mg1 1.0 0.16877865 0.24999999999999992 0.24999999999999992 1.0000\n Ti Ti1 1.0 0.53552865 0.75 0.75 1.0000\n Ti Ti2 1.0 0.55790479 0.24999999999999992 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.47670998 0.24999999999999992 0.75 1.0000\n Ge Ge2 1.0 0.47670998 0.75 0.24999999999999992 1.0000\n O O1 1.0 0.66135243 0.75 0.46589352 1.0000\n O O2 1.0 0.66135243 0.75 0.03410648 1.0000\n O O3 1.0 0.66135243 0.46589352 0.75 1.0000\n O O4 1.0 0.66135243 0.03410648 0.75 1.0000\n O O5 1.0 0.29851898 0.96716046 0.24999999999999992 1.0000\n O O6 1.0 0.29851898 0.24999999999999992 0.96716046 1.0000\n O O7 1.0 0.29851898 0.24999999999999992 0.53283954 1.0000\n O O8 1.0 0.29851898 0.53283954 0.24999999999999992 1.0000\n O O9 1.0 0.86106539 0.24999999999999992 0.24999999999999992 1.0000\n O O10 1.0 0.23293683 0.75 0.75 1.0000\n Cu Cu1 1.0 0.34167204678 0.4254999999999999 0.17422137447999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27e5dd92-bc51-4470-bbdb-aec36dbb171d", "mp_id": "mp-1225622", "action_prompt": "Insert a Mg atom in the line between atoms at indices 1 and 8, and the inserted atom must be 2.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Al4Fe4\n_chemical_formula_sum \"Er4 Al4 Fe4\"\n_cell_length_a 5.38654356\n_cell_length_b 5.386450749999999\n_cell_length_c 8.523462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 59.771681419999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.33366999999999997 0.3336410000000001 0.565472 1.0000\n Er Er2 1.0 0.6635519999999998 0.6634610000000001 0.449361 1.0000\n Er Er3 1.0 0.6635519999999998 0.6634610000000001 0.050639 1.0000\n Er Er4 1.0 0.33366999999999997 0.3336410000000001 0.934528 1.0000\n Al Al1 1.0 0.836232 0.8362120000000003 0.7499999999999997 1.0000\n Al Al2 1.0 0.16224199999999997 0.674908 0.25 1.0000\n Al Al3 1.0 0.674897 0.162248 0.25 1.0000\n Al Al4 1.0 0.16326099999999993 0.163263 0.25 1.0000\n Fe Fe1 1.0 0.005972 0.006034 0.512165 1.0000\n Fe Fe2 1.0 0.005972 0.006034 0.987835 1.0000\n Fe Fe3 1.0 0.8324579999999998 0.324579 0.7499999999999997 1.0000\n Fe Fe4 1.0 0.32452300000000006 0.832517 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Al4Fe4Mg\n_chemical_formula_sum \"Er4 Al4 Fe4 Mg1\"\n_cell_length_a 5.38654356\n_cell_length_b 5.386450749999999\n_cell_length_c 8.523462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 59.771681419999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.33366999999999997 0.3336410000000001 0.565472 1.0000\n Er Er2 1.0 0.6635519999999998 0.6634610000000001 0.449361 1.0000\n Er Er3 1.0 0.6635519999999998 0.6634610000000001 0.050639 1.0000\n Er Er4 1.0 0.33366999999999997 0.3336410000000001 0.934528 1.0000\n Al Al1 1.0 0.836232 0.8362120000000003 0.7499999999999997 1.0000\n Al Al2 1.0 0.16224199999999997 0.674908 0.25 1.0000\n Al Al3 1.0 0.674897 0.162248 0.25 1.0000\n Al Al4 1.0 0.16326099999999993 0.163263 0.25 1.0000\n Fe Fe1 1.0 0.005972 0.006034 0.512165 1.0000\n Fe Fe2 1.0 0.005972 0.006034 0.987835 1.0000\n Fe Fe3 1.0 0.8324579999999998 0.324579 0.7499999999999997 1.0000\n Fe Fe4 1.0 0.32452300000000006 0.832517 0.7499999999999997 1.0000\n Mg Mg1 1.0 0.44655059999999985 0.44651009 0.47008631999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dad77bde-bf8e-4bca-9bb4-32f4a0233b4b", "mp_id": "mp-1220943", "action_prompt": "Insert a Og atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.40 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Al8Si8O32\n_chemical_formula_sum \"Na8 Al8 Si8 O32\"\n_cell_length_a 8.45517465\n_cell_length_b 10.06538869\n_cell_length_c 10.03117965\n_cell_angle_alpha 119.93793984\n_cell_angle_beta 90.17036924\n_cell_angle_gamma 89.76689811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.247908 0.008805000000000023 0.564681 1.0000\n Na Na2 1.0 0.245888 0.445513 0.449612 1.0000\n Na Na3 1.0 0.249575 0.552491 0.002565 1.0000\n Na Na4 1.0 0.747163 0.0017560000000000167 0.450353 1.0000\n Na Na5 1.0 0.750568 0.558008 0.556494 1.0000\n Na Na6 1.0 0.745233 0.447326 0.010238 1.0000\n Na Na7 1.0 0.23565999999999998 0.978756 0.01028 1.0000\n Na Na8 1.0 0.73499 0.018298 0.027899 1.0000\n Al Al1 1.0 0.452345 0.33516399999999996 0.664587 1.0000\n Al Al2 1.0 0.952578 0.661256 0.329416 1.0000\n Al Al3 1.0 0.439919 0.9080149999999999 0.239514 1.0000\n Al Al4 1.0 0.4400359999999999 0.7622099999999999 0.669695 1.0000\n Al Al5 1.0 0.435101 0.324306 0.089526 1.0000\n Al Al6 1.0 0.938948 0.09210099999999997 0.762715 1.0000\n Al Al7 1.0 0.937058 0.237648 0.32673 1.0000\n Al Al8 1.0 0.938834 0.669493 0.906918 1.0000\n Si Si1 1.0 0.065911 0.908228 0.24051400000000003 1.0000\n Si Si2 1.0 0.06860100000000001 0.7603059999999999 0.668609 1.0000\n Si Si3 1.0 0.071526 0.32500299999999993 0.087717 1.0000\n Si Si4 1.0 0.569208 0.09082399999999999 0.76062 1.0000\n Si Si5 1.0 0.569377 0.23955999999999997 0.328404 1.0000\n Si Si6 1.0 0.567359 0.6693209999999998 0.9081740000000001 1.0000\n Si Si7 1.0 0.054548 0.33445099999999994 0.664261 1.0000\n Si Si8 1.0 0.554224 0.661221 0.329589 1.0000\n O O1 1.0 0.24501699999999998 0.9782779999999999 0.290957 1.0000\n O O2 1.0 0.24690500000000004 0.710201 0.692103 1.0000\n O O3 1.0 0.24573099999999998 0.292558 0.006293 1.0000\n O O4 1.0 0.747004 0.018772999999999995 0.705189 1.0000\n O O5 1.0 0.744827 0.278174 0.286733 1.0000\n O O6 1.0 0.745471 0.685262 0.9794950000000001 1.0000\n O O7 1.0 0.011547 0.8367169999999999 0.347633 1.0000\n O O8 1.0 0.018379 0.6488269999999999 0.48885100000000004 1.0000\n O O9 1.0 0.032706 0.508018 0.161651 1.0000\n O O10 1.0 0.51587 0.1647659999999999 0.654886 1.0000\n O O11 1.0 0.536151 0.350351 0.51234 1.0000\n O O12 1.0 0.509574 0.492375 0.841352 1.0000\n O O13 1.0 0.499741 0.826737 0.350025 1.0000\n O O14 1.0 0.493821 0.64744 0.476272 1.0000\n O O15 1.0 0.480841 0.52017 0.170054 1.0000\n O O16 1.0 0.995715 0.173719 0.651346 1.0000\n O O17 1.0 0.977915 0.352229 0.523442 1.0000\n O O18 1.0 0.0013179999999999993 0.478741 0.830055 1.0000\n O O19 1.0 0.571221 0.057571000000000025 0.277302 1.0000\n O O20 1.0 0.575139 0.720433 0.777235 1.0000\n O O21 1.0 0.574866 0.2163799999999998 0.9453 1.0000\n O O22 1.0 0.072942 0.942436 0.720277 1.0000\n O O23 1.0 0.075986 0.27457 0.2196 1.0000\n O O24 1.0 0.071785 0.7828529999999999 0.056424 1.0000\n O O25 1.0 0.938536 0.04103699999999997 0.263819 1.0000\n O O26 1.0 0.939407 0.735762 0.775283 1.0000\n O O27 1.0 0.935304 0.22592699999999993 0.9601559999999999 1.0000\n O O28 1.0 0.4412819999999999 0.9578989999999998 0.730651 1.0000\n O O29 1.0 0.433178 0.266994 0.228687 1.0000\n O O30 1.0 0.439759 0.782521 0.039993 1.0000\n O O31 1.0 0.746943 0.6486889999999998 0.319745 1.0000\n O O32 1.0 0.24675999999999998 0.332532 0.648736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Al8Si8O32Og\n_chemical_formula_sum \"Na8 Al8 Si8 O32 Og1\"\n_cell_length_a 8.45517465\n_cell_length_b 10.06538869\n_cell_length_c 10.03117965\n_cell_angle_alpha 119.93793984\n_cell_angle_beta 90.17036924\n_cell_angle_gamma 89.76689811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.247908 0.008805000000000023 0.564681 1.0000\n Na Na2 1.0 0.245888 0.445513 0.449612 1.0000\n Na Na3 1.0 0.249575 0.552491 0.002565 1.0000\n Na Na4 1.0 0.747163 0.0017560000000000167 0.450353 1.0000\n Na Na5 1.0 0.750568 0.558008 0.556494 1.0000\n Na Na6 1.0 0.745233 0.447326 0.010238 1.0000\n Na Na7 1.0 0.23565999999999998 0.978756 0.01028 1.0000\n Na Na8 1.0 0.73499 0.018298 0.027899 1.0000\n Al Al1 1.0 0.452345 0.33516399999999996 0.664587 1.0000\n Al Al2 1.0 0.952578 0.661256 0.329416 1.0000\n Al Al3 1.0 0.439919 0.9080149999999999 0.239514 1.0000\n Al Al4 1.0 0.4400359999999999 0.7622099999999999 0.669695 1.0000\n Al Al5 1.0 0.435101 0.324306 0.089526 1.0000\n Al Al6 1.0 0.938948 0.09210099999999997 0.762715 1.0000\n Al Al7 1.0 0.937058 0.237648 0.32673 1.0000\n Al Al8 1.0 0.938834 0.669493 0.906918 1.0000\n Si Si1 1.0 0.065911 0.908228 0.24051400000000003 1.0000\n Si Si2 1.0 0.06860100000000001 0.7603059999999999 0.668609 1.0000\n Si Si3 1.0 0.071526 0.32500299999999993 0.087717 1.0000\n Si Si4 1.0 0.569208 0.09082399999999999 0.76062 1.0000\n Si Si5 1.0 0.569377 0.23955999999999997 0.328404 1.0000\n Si Si6 1.0 0.567359 0.6693209999999998 0.9081740000000001 1.0000\n Si Si7 1.0 0.054548 0.33445099999999994 0.664261 1.0000\n Si Si8 1.0 0.554224 0.661221 0.329589 1.0000\n O O1 1.0 0.24501699999999998 0.9782779999999999 0.290957 1.0000\n O O2 1.0 0.24690500000000004 0.710201 0.692103 1.0000\n O O3 1.0 0.24573099999999998 0.292558 0.006293 1.0000\n O O4 1.0 0.747004 0.018772999999999995 0.705189 1.0000\n O O5 1.0 0.744827 0.278174 0.286733 1.0000\n O O6 1.0 0.745471 0.685262 0.9794950000000001 1.0000\n O O7 1.0 0.011547 0.8367169999999999 0.347633 1.0000\n O O8 1.0 0.018379 0.6488269999999999 0.48885100000000004 1.0000\n O O9 1.0 0.032706 0.508018 0.161651 1.0000\n O O10 1.0 0.51587 0.1647659999999999 0.654886 1.0000\n O O11 1.0 0.536151 0.350351 0.51234 1.0000\n O O12 1.0 0.509574 0.492375 0.841352 1.0000\n O O13 1.0 0.499741 0.826737 0.350025 1.0000\n O O14 1.0 0.493821 0.64744 0.476272 1.0000\n O O15 1.0 0.480841 0.52017 0.170054 1.0000\n O O16 1.0 0.995715 0.173719 0.651346 1.0000\n O O17 1.0 0.977915 0.352229 0.523442 1.0000\n O O18 1.0 0.0013179999999999993 0.478741 0.830055 1.0000\n O O19 1.0 0.571221 0.057571000000000025 0.277302 1.0000\n O O20 1.0 0.575139 0.720433 0.777235 1.0000\n O O21 1.0 0.574866 0.2163799999999998 0.9453 1.0000\n O O22 1.0 0.072942 0.942436 0.720277 1.0000\n O O23 1.0 0.075986 0.27457 0.2196 1.0000\n O O24 1.0 0.071785 0.7828529999999999 0.056424 1.0000\n O O25 1.0 0.938536 0.04103699999999997 0.263819 1.0000\n O O26 1.0 0.939407 0.735762 0.775283 1.0000\n O O27 1.0 0.935304 0.22592699999999993 0.9601559999999999 1.0000\n O O28 1.0 0.4412819999999999 0.9578989999999998 0.730651 1.0000\n O O29 1.0 0.433178 0.266994 0.228687 1.0000\n O O30 1.0 0.439759 0.782521 0.039993 1.0000\n O O31 1.0 0.746943 0.6486889999999998 0.319745 1.0000\n O O32 1.0 0.24675999999999998 0.332532 0.648736 1.0000\n Og Og1 1.0 0.865285755 0.57119147 0.195042062 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dffcdf87-9d2a-4485-9c20-4786e5f4cc86", "mp_id": "mp-696656", "action_prompt": "Insert a Ts atom in the line between atoms at indices 32 and 29, and the inserted atom must be 1.72 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural B4H16O8F12\n_chemical_formula_sum \"B4 H16 O8 F12\"\n_cell_length_a 7.43387\n_cell_length_b 5.643563\n_cell_length_c 8.77295044\n_cell_angle_alpha 89.9492871\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.6918759999999997 0.7463630000000001 0.920161 1.0000\n B B2 1.0 0.19187599999999996 0.253637 0.579839 1.0000\n B B3 1.0 0.30812399999999984 0.253637 0.079839 1.0000\n B B4 1.0 0.8081239999999996 0.7463630000000001 0.420161 1.0000\n H H1 1.0 0.786834 0.402649 0.006389 1.0000\n H H2 1.0 0.286834 0.597351 0.493611 1.0000\n H H3 1.0 0.21316599999999997 0.597351 0.993611 1.0000\n H H4 1.0 0.713166 0.402649 0.506389 1.0000\n H H5 1.0 0.744785 0.400599 0.816474 1.0000\n H H6 1.0 0.244785 0.599401 0.683526 1.0000\n H H7 1.0 0.255215 0.599401 0.183526 1.0000\n H H8 1.0 0.755215 0.400599 0.316474 1.0000\n H H9 1.0 0.7250879999999996 0.115913 0.162527 1.0000\n H H10 1.0 0.225088 0.8840870000000001 0.337473 1.0000\n H H11 1.0 0.274912 0.8840870000000001 0.837473 1.0000\n H H12 1.0 0.7749119999999997 0.115913 0.662527 1.0000\n H H13 1.0 0.9310649999999997 0.17789200000000002 0.170823 1.0000\n H H14 1.0 0.431065 0.822108 0.329177 1.0000\n H H15 1.0 0.068935 0.822108 0.829177 1.0000\n H H16 1.0 0.5689349999999996 0.17789200000000002 0.670823 1.0000\n O O1 1.0 0.776816 0.500228 0.90907 1.0000\n O O2 1.0 0.27681599999999995 0.4997720000000001 0.59093 1.0000\n O O3 1.0 0.2231839999999999 0.4997720000000001 0.09093 1.0000\n O O4 1.0 0.723184 0.500228 0.40907 1.0000\n O O5 1.0 0.8103279999999997 0.249656 0.165633 1.0000\n O O6 1.0 0.310328 0.750344 0.334367 1.0000\n O O7 1.0 0.189672 0.750344 0.834367 1.0000\n O O8 1.0 0.6896719999999996 0.249656 0.665633 1.0000\n F F1 1.0 0.563699 0.767847 0.804658 1.0000\n F F2 1.0 0.06369899999999999 0.232153 0.695342 1.0000\n F F3 1.0 0.43630099999999983 0.232153 0.195342 1.0000\n F F4 1.0 0.936301 0.767847 0.304658 1.0000\n F F5 1.0 0.616199 0.771704 0.065125 1.0000\n F F6 1.0 0.11619899999999998 0.22829600000000005 0.434875 1.0000\n F F7 1.0 0.383801 0.22829600000000005 0.934875 1.0000\n F F8 1.0 0.8838009999999998 0.771704 0.565125 1.0000\n F F9 1.0 0.831916 0.913578 0.8992440000000002 1.0000\n F F10 1.0 0.331916 0.08642200000000001 0.600756 1.0000\n F F11 1.0 0.168084 0.08642200000000001 0.100756 1.0000\n F F12 1.0 0.668084 0.913578 0.399244 1.0000\n", "output": "data_image0\n_chemical_formula_structural B4H16O8F12Ts\n_chemical_formula_sum \"B4 H16 O8 F12 Ts1\"\n_cell_length_a 7.43387\n_cell_length_b 5.643563\n_cell_length_c 8.77295044\n_cell_angle_alpha 89.9492871\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.6918759999999997 0.7463630000000001 0.920161 1.0000\n B B2 1.0 0.19187599999999996 0.253637 0.579839 1.0000\n B B3 1.0 0.30812399999999984 0.253637 0.079839 1.0000\n B B4 1.0 0.8081239999999996 0.7463630000000001 0.420161 1.0000\n H H1 1.0 0.786834 0.402649 0.006389 1.0000\n H H2 1.0 0.286834 0.597351 0.493611 1.0000\n H H3 1.0 0.21316599999999997 0.597351 0.993611 1.0000\n H H4 1.0 0.713166 0.402649 0.506389 1.0000\n H H5 1.0 0.744785 0.400599 0.816474 1.0000\n H H6 1.0 0.244785 0.599401 0.683526 1.0000\n H H7 1.0 0.255215 0.599401 0.183526 1.0000\n H H8 1.0 0.755215 0.400599 0.316474 1.0000\n H H9 1.0 0.7250879999999996 0.115913 0.162527 1.0000\n H H10 1.0 0.225088 0.8840870000000001 0.337473 1.0000\n H H11 1.0 0.274912 0.8840870000000001 0.837473 1.0000\n H H12 1.0 0.7749119999999997 0.115913 0.662527 1.0000\n H H13 1.0 0.9310649999999997 0.17789200000000002 0.170823 1.0000\n H H14 1.0 0.431065 0.822108 0.329177 1.0000\n H H15 1.0 0.068935 0.822108 0.829177 1.0000\n H H16 1.0 0.5689349999999996 0.17789200000000002 0.670823 1.0000\n O O1 1.0 0.776816 0.500228 0.90907 1.0000\n O O2 1.0 0.27681599999999995 0.4997720000000001 0.59093 1.0000\n O O3 1.0 0.2231839999999999 0.4997720000000001 0.09093 1.0000\n O O4 1.0 0.723184 0.500228 0.40907 1.0000\n O O5 1.0 0.8103279999999997 0.249656 0.165633 1.0000\n O O6 1.0 0.310328 0.750344 0.334367 1.0000\n O O7 1.0 0.189672 0.750344 0.834367 1.0000\n O O8 1.0 0.6896719999999996 0.249656 0.665633 1.0000\n F F1 1.0 0.563699 0.767847 0.804658 1.0000\n F F2 1.0 0.06369899999999999 0.232153 0.695342 1.0000\n F F3 1.0 0.43630099999999983 0.232153 0.195342 1.0000\n F F4 1.0 0.936301 0.767847 0.304658 1.0000\n F F5 1.0 0.616199 0.771704 0.065125 1.0000\n F F6 1.0 0.11619899999999998 0.22829600000000005 0.434875 1.0000\n F F7 1.0 0.383801 0.22829600000000005 0.934875 1.0000\n F F8 1.0 0.8838009999999998 0.771704 0.565125 1.0000\n F F9 1.0 0.831916 0.913578 0.8992440000000002 1.0000\n F F10 1.0 0.331916 0.08642200000000001 0.600756 1.0000\n F F11 1.0 0.168084 0.08642200000000001 0.100756 1.0000\n F F12 1.0 0.668084 0.913578 0.399244 1.0000\n Ts Ts1 1.0 0.48967650000000007 0.648146821 0.20944469300000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dfd44f2-96d0-4f5d-bceb-b912bd2a678c", "mp_id": "mp-1212741", "action_prompt": "Insert a Pr atom in the line between atoms at indices 5 and 8, and the inserted atom must be 1.56 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Al6B8O24\n_chemical_formula_sum \"Eu2 Al6 B8 O24\"\n_cell_length_a 5.96691806\n_cell_length_b 5.96691806\n_cell_length_c 11.285481099999998\n_cell_angle_alpha 81.50343243\n_cell_angle_beta 81.50343243\n_cell_angle_gamma 104.10647599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9635920000000002 0.03640800000000002 0.75 1.0000\n Eu Eu2 1.0 0.03640800000000003 0.9635920000000001 0.24999999999999994 1.0000\n Al Al1 1.0 0.6949290000000001 0.194443 0.028340999999999995 1.0000\n Al Al2 1.0 0.3050710000000002 0.8055570000000002 0.9716589999999998 1.0000\n Al Al3 1.0 0.8055570000000003 0.30507100000000004 0.47165899999999994 1.0000\n Al Al4 1.0 0.19444300000000012 0.6949290000000001 0.528341 1.0000\n Al Al5 1.0 0.41167500000000024 0.5883250000000001 0.75 1.0000\n Al Al6 1.0 0.588325 0.411675 0.24999999999999994 1.0000\n B B1 1.0 0.49298700000000006 0.12123800000000001 0.722155 1.0000\n B B2 1.0 0.5070130000000002 0.878762 0.277845 1.0000\n B B3 1.0 0.8787620000000003 0.5070130000000003 0.777845 1.0000\n B B4 1.0 0.12123800000000004 0.4929870000000001 0.22215499999999996 1.0000\n B B5 1.0 0.7198350000000004 0.7774110000000001 0.5053549999999999 1.0000\n B B6 1.0 0.280165 0.22258900000000004 0.494645 1.0000\n B B7 1.0 0.2225890000000001 0.280165 0.9946449999999999 1.0000\n B B8 1.0 0.7774110000000002 0.719835 0.005355 1.0000\n O O1 1.0 0.19464800000000002 0.996712 0.561233 1.0000\n O O2 1.0 0.805352 0.0032879999999999997 0.438767 1.0000\n O O3 1.0 0.003288000000000114 0.805352 0.9387669999999998 1.0000\n O O4 1.0 0.9967120000000003 0.19464799999999996 0.061233 1.0000\n O O5 1.0 0.4230130000000001 0.8960989999999999 0.7950609999999998 1.0000\n O O6 1.0 0.576987 0.10390100000000002 0.204939 1.0000\n O O7 1.0 0.10390100000000001 0.5769869999999999 0.704939 1.0000\n O O8 1.0 0.8960990000000001 0.4230130000000001 0.295061 1.0000\n O O9 1.0 0.6965570000000002 0.18111900000000003 0.636822 1.0000\n O O10 1.0 0.303443 0.8188809999999999 0.36317799999999995 1.0000\n O O11 1.0 0.8188809999999999 0.303443 0.863178 1.0000\n O O12 1.0 0.18111900000000006 0.6965569999999999 0.136822 1.0000\n O O13 1.0 0.6305810000000004 0.869278 0.997229 1.0000\n O O14 1.0 0.369419 0.130722 0.0027709999999999996 1.0000\n O O15 1.0 0.130722 0.369419 0.502771 1.0000\n O O16 1.0 0.8692780000000003 0.6305809999999998 0.4972289999999999 1.0000\n O O17 1.0 0.35604500000000017 0.2709640000000001 0.7414659999999997 1.0000\n O O18 1.0 0.643955 0.729036 0.25853399999999993 1.0000\n O O19 1.0 0.729036 0.6439550000000002 0.7585339999999999 1.0000\n O O20 1.0 0.270964 0.356045 0.241466 1.0000\n O O21 1.0 0.49305399999999994 0.6974499999999999 0.574001 1.0000\n O O22 1.0 0.506946 0.30255 0.4259989999999999 1.0000\n O O23 1.0 0.30255000000000004 0.506946 0.925999 1.0000\n O O24 1.0 0.69745 0.493054 0.074001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Al6B8O24Pr\n_chemical_formula_sum \"Eu2 Al6 B8 O24 Pr1\"\n_cell_length_a 5.96691806\n_cell_length_b 5.96691806\n_cell_length_c 11.285481099999998\n_cell_angle_alpha 81.50343243\n_cell_angle_beta 81.50343243\n_cell_angle_gamma 104.10647599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9635920000000002 0.03640800000000002 0.75 1.0000\n Eu Eu2 1.0 0.03640800000000003 0.9635920000000001 0.24999999999999994 1.0000\n Al Al1 1.0 0.6949290000000001 0.194443 0.028340999999999995 1.0000\n Al Al2 1.0 0.3050710000000002 0.8055570000000002 0.9716589999999998 1.0000\n Al Al3 1.0 0.8055570000000003 0.30507100000000004 0.47165899999999994 1.0000\n Al Al4 1.0 0.19444300000000012 0.6949290000000001 0.528341 1.0000\n Al Al5 1.0 0.41167500000000024 0.5883250000000001 0.75 1.0000\n Al Al6 1.0 0.588325 0.411675 0.24999999999999994 1.0000\n B B1 1.0 0.49298700000000006 0.12123800000000001 0.722155 1.0000\n B B2 1.0 0.5070130000000002 0.878762 0.277845 1.0000\n B B3 1.0 0.8787620000000003 0.5070130000000003 0.777845 1.0000\n B B4 1.0 0.12123800000000004 0.4929870000000001 0.22215499999999996 1.0000\n B B5 1.0 0.7198350000000004 0.7774110000000001 0.5053549999999999 1.0000\n B B6 1.0 0.280165 0.22258900000000004 0.494645 1.0000\n B B7 1.0 0.2225890000000001 0.280165 0.9946449999999999 1.0000\n B B8 1.0 0.7774110000000002 0.719835 0.005355 1.0000\n O O1 1.0 0.19464800000000002 0.996712 0.561233 1.0000\n O O2 1.0 0.805352 0.0032879999999999997 0.438767 1.0000\n O O3 1.0 0.003288000000000114 0.805352 0.9387669999999998 1.0000\n O O4 1.0 0.9967120000000003 0.19464799999999996 0.061233 1.0000\n O O5 1.0 0.4230130000000001 0.8960989999999999 0.7950609999999998 1.0000\n O O6 1.0 0.576987 0.10390100000000002 0.204939 1.0000\n O O7 1.0 0.10390100000000001 0.5769869999999999 0.704939 1.0000\n O O8 1.0 0.8960990000000001 0.4230130000000001 0.295061 1.0000\n O O9 1.0 0.6965570000000002 0.18111900000000003 0.636822 1.0000\n O O10 1.0 0.303443 0.8188809999999999 0.36317799999999995 1.0000\n O O11 1.0 0.8188809999999999 0.303443 0.863178 1.0000\n O O12 1.0 0.18111900000000006 0.6965569999999999 0.136822 1.0000\n O O13 1.0 0.6305810000000004 0.869278 0.997229 1.0000\n O O14 1.0 0.369419 0.130722 0.0027709999999999996 1.0000\n O O15 1.0 0.130722 0.369419 0.502771 1.0000\n O O16 1.0 0.8692780000000003 0.6305809999999998 0.4972289999999999 1.0000\n O O17 1.0 0.35604500000000017 0.2709640000000001 0.7414659999999997 1.0000\n O O18 1.0 0.643955 0.729036 0.25853399999999993 1.0000\n O O19 1.0 0.729036 0.6439550000000002 0.7585339999999999 1.0000\n O O20 1.0 0.270964 0.356045 0.241466 1.0000\n O O21 1.0 0.49305399999999994 0.6974499999999999 0.574001 1.0000\n O O22 1.0 0.506946 0.30255 0.4259989999999999 1.0000\n O O23 1.0 0.30255000000000004 0.506946 0.925999 1.0000\n O O24 1.0 0.69745 0.493054 0.074001 1.0000\n Pr Pr1 1.0 0.2944552400000001 0.502742515 0.5932686899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e6829d1-34e5-4222-9b42-599e97645477", "mp_id": "mp-1111891", "action_prompt": "Insert a Np atom in the line between atoms at indices 8 and 0, and the inserted atom must be 0.82 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3LuCl6\n_chemical_formula_sum \"Na3 Lu1 Cl6\"\n_cell_length_a 7.43056797\n_cell_length_b 7.43056797\n_cell_length_c 7.43056797\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Na Na2 1.0 0.24999999999999992 0.24999999999999992 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.756207 0.243793 0.243793 1.0000\n Cl Cl2 1.0 0.24379299999999995 0.243793 0.756207 1.0000\n Cl Cl3 1.0 0.243793 0.7562069999999999 0.756207 1.0000\n Cl Cl4 1.0 0.243793 0.7562069999999999 0.243793 1.0000\n Cl Cl5 1.0 0.7562070000000001 0.243793 0.756207 1.0000\n Cl Cl6 1.0 0.7562070000000001 0.7562069999999999 0.243793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3LuCl6Np\n_chemical_formula_sum \"Na3 Lu1 Cl6 Np1\"\n_cell_length_a 7.43056797\n_cell_length_b 7.43056797\n_cell_length_c 7.43056797\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Na Na2 1.0 0.24999999999999992 0.24999999999999992 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.756207 0.243793 0.243793 1.0000\n Cl Cl2 1.0 0.24379299999999995 0.243793 0.756207 1.0000\n Cl Cl3 1.0 0.243793 0.7562069999999999 0.756207 1.0000\n Cl Cl4 1.0 0.243793 0.7562069999999999 0.243793 1.0000\n Cl Cl5 1.0 0.7562070000000001 0.243793 0.756207 1.0000\n Cl Cl6 1.0 0.7562070000000001 0.7562069999999999 0.243793 1.0000\n Np Np1 1.0 0.7548414600000002 0.35515854 0.75484146 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65bb9479-1c17-4f79-86bd-002095526222", "mp_id": "mp-1147529", "action_prompt": "Insert a Gd atom in the line between atoms at indices 5 and 0, and the inserted atom must be 1.15 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Cu3BrO6\n_chemical_formula_sum \"Ba4 Cu3 Br1 O6\"\n_cell_length_a 6.92670674\n_cell_length_b 6.92670674\n_cell_length_c 6.92670674\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999996 0.4999999999999998 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ba Ba4 1.0 4.338991661131612e-17 3.400084306096089e-17 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu2 1.0 0.9999999999999998 0.4999999999999996 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.49999999999999994 3.400084306096089e-17 0.4999999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.24999999999999992 0.4999999999999997 0.7499999999999998 1.0000\n O O2 1.0 0.75 0.4999999999999999 0.24999999999999994 1.0000\n O O3 1.0 0.49999999999999994 0.75 0.24999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.2499999999999998 0.7499999999999998 1.0000\n O O5 1.0 0.75 0.24999999999999986 0.4999999999999998 1.0000\n O O6 1.0 0.24999999999999994 0.75 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Cu3BrO6Gd\n_chemical_formula_sum \"Ba4 Cu3 Br1 O6 Gd1\"\n_cell_length_a 6.92670674\n_cell_length_b 6.92670674\n_cell_length_c 6.92670674\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999996 0.4999999999999998 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ba Ba4 1.0 4.338991661131612e-17 3.400084306096089e-17 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu2 1.0 0.9999999999999998 0.4999999999999996 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.49999999999999994 3.400084306096089e-17 0.4999999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.24999999999999992 0.4999999999999997 0.7499999999999998 1.0000\n O O2 1.0 0.75 0.4999999999999999 0.24999999999999994 1.0000\n O O3 1.0 0.49999999999999994 0.75 0.24999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.2499999999999998 0.7499999999999998 1.0000\n O O5 1.0 0.75 0.24999999999999986 0.4999999999999998 1.0000\n O O6 1.0 0.24999999999999994 0.75 0.4999999999999998 1.0000\n Gd Gd1 1.0 0.16549999999999981 0.4999999999999996 0.4999999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "393f80b8-a8a4-4808-91f9-5946919de609", "mp_id": "mp-761916", "action_prompt": "Insert a Ga atom in the line between atoms at indices 38 and 37, and the inserted atom must be 3.63 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H16Au4Br16O8\n_chemical_formula_sum \"Na4 H16 Au4 Br16 O8\"\n_cell_length_a 7.60692\n_cell_length_b 9.490718\n_cell_length_c 13.416992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.042461 0.014978 1.0000\n Na Na2 1.0 0.24999999999999992 0.542461 0.48502200000000006 1.0000\n Na Na3 1.0 0.75 0.457539 0.514978 1.0000\n Na Na4 1.0 0.24999999999999992 0.9575389999999999 0.985022 1.0000\n H H1 1.0 0.507239 0.8656379999999999 0.132511 1.0000\n H H2 1.0 0.9927609999999997 0.8656379999999999 0.132511 1.0000\n H H3 1.0 0.022037 0.015836999999999997 0.17489 1.0000\n H H4 1.0 0.47796299999999986 0.015836999999999997 0.17489 1.0000\n H H5 1.0 0.9779629999999999 0.5158369999999999 0.32511 1.0000\n H H6 1.0 0.522037 0.5158369999999999 0.32511 1.0000\n H H7 1.0 0.007239 0.3656379999999999 0.367489 1.0000\n H H8 1.0 0.49276099999999984 0.3656379999999999 0.367489 1.0000\n H H9 1.0 0.9927609999999997 0.6343619999999999 0.632511 1.0000\n H H10 1.0 0.507239 0.6343619999999999 0.632511 1.0000\n H H11 1.0 0.022037 0.484163 0.67489 1.0000\n H H12 1.0 0.47796299999999986 0.484163 0.67489 1.0000\n H H13 1.0 0.9779629999999999 0.984163 0.82511 1.0000\n H H14 1.0 0.522037 0.984163 0.82511 1.0000\n H H15 1.0 0.49276099999999984 0.13436199999999998 0.867489 1.0000\n H H16 1.0 0.007239 0.13436199999999998 0.867489 1.0000\n Au Au1 1.0 0.75 0.5118259999999999 0.063071 1.0000\n Au Au2 1.0 0.24999999999999992 0.011825999999999998 0.436929 1.0000\n Au Au3 1.0 0.75 0.9881739999999999 0.563071 1.0000\n Au Au4 1.0 0.24999999999999992 0.488174 0.9369290000000001 1.0000\n Br Br1 1.0 0.24999999999999992 0.278257 0.046259 1.0000\n Br Br2 1.0 0.24999999999999992 0.642184 0.086736 1.0000\n Br Br3 1.0 0.75 0.301595 0.17298 1.0000\n Br Br4 1.0 0.75 0.667968 0.21191000000000002 1.0000\n Br Br5 1.0 0.24999999999999992 0.167968 0.28809 1.0000\n Br Br6 1.0 0.24999999999999992 0.801595 0.32702 1.0000\n Br Br7 1.0 0.75 0.142184 0.413264 1.0000\n Br Br8 1.0 0.75 0.7782569999999998 0.453741 1.0000\n Br Br9 1.0 0.24999999999999992 0.221743 0.546259 1.0000\n Br Br10 1.0 0.24999999999999992 0.8578159999999999 0.586736 1.0000\n Br Br11 1.0 0.75 0.198405 0.67298 1.0000\n Br Br12 1.0 0.75 0.832032 0.71191 1.0000\n Br Br13 1.0 0.24999999999999992 0.332032 0.78809 1.0000\n Br Br14 1.0 0.24999999999999992 0.6984049999999998 0.82702 1.0000\n Br Br15 1.0 0.75 0.35781599999999986 0.9132640000000001 1.0000\n Br Br16 1.0 0.75 0.721743 0.9537410000000002 1.0000\n O O1 1.0 0.498845 0.9652429999999997 0.112746 1.0000\n O O2 1.0 0.0011549999999999998 0.9652429999999997 0.112746 1.0000\n O O3 1.0 0.998845 0.465243 0.387254 1.0000\n O O4 1.0 0.501155 0.465243 0.387254 1.0000\n O O5 1.0 0.498845 0.534757 0.612746 1.0000\n O O6 1.0 0.0011549999999999998 0.534757 0.612746 1.0000\n O O7 1.0 0.998845 0.034757 0.887254 1.0000\n O O8 1.0 0.501155 0.034757 0.887254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H16Au4Br16O8Ga\n_chemical_formula_sum \"Na4 H16 Au4 Br16 O8 Ga1\"\n_cell_length_a 7.60692\n_cell_length_b 9.490718\n_cell_length_c 13.416992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.042461 0.014978 1.0000\n Na Na2 1.0 0.24999999999999992 0.542461 0.48502200000000006 1.0000\n Na Na3 1.0 0.75 0.457539 0.514978 1.0000\n Na Na4 1.0 0.24999999999999992 0.9575389999999999 0.985022 1.0000\n H H1 1.0 0.507239 0.8656379999999999 0.132511 1.0000\n H H2 1.0 0.9927609999999997 0.8656379999999999 0.132511 1.0000\n H H3 1.0 0.022037 0.015836999999999997 0.17489 1.0000\n H H4 1.0 0.47796299999999986 0.015836999999999997 0.17489 1.0000\n H H5 1.0 0.9779629999999999 0.5158369999999999 0.32511 1.0000\n H H6 1.0 0.522037 0.5158369999999999 0.32511 1.0000\n H H7 1.0 0.007239 0.3656379999999999 0.367489 1.0000\n H H8 1.0 0.49276099999999984 0.3656379999999999 0.367489 1.0000\n H H9 1.0 0.9927609999999997 0.6343619999999999 0.632511 1.0000\n H H10 1.0 0.507239 0.6343619999999999 0.632511 1.0000\n H H11 1.0 0.022037 0.484163 0.67489 1.0000\n H H12 1.0 0.47796299999999986 0.484163 0.67489 1.0000\n H H13 1.0 0.9779629999999999 0.984163 0.82511 1.0000\n H H14 1.0 0.522037 0.984163 0.82511 1.0000\n H H15 1.0 0.49276099999999984 0.13436199999999998 0.867489 1.0000\n H H16 1.0 0.007239 0.13436199999999998 0.867489 1.0000\n Au Au1 1.0 0.75 0.5118259999999999 0.063071 1.0000\n Au Au2 1.0 0.24999999999999992 0.011825999999999998 0.436929 1.0000\n Au Au3 1.0 0.75 0.9881739999999999 0.563071 1.0000\n Au Au4 1.0 0.24999999999999992 0.488174 0.9369290000000001 1.0000\n Br Br1 1.0 0.24999999999999992 0.278257 0.046259 1.0000\n Br Br2 1.0 0.24999999999999992 0.642184 0.086736 1.0000\n Br Br3 1.0 0.75 0.301595 0.17298 1.0000\n Br Br4 1.0 0.75 0.667968 0.21191000000000002 1.0000\n Br Br5 1.0 0.24999999999999992 0.167968 0.28809 1.0000\n Br Br6 1.0 0.24999999999999992 0.801595 0.32702 1.0000\n Br Br7 1.0 0.75 0.142184 0.413264 1.0000\n Br Br8 1.0 0.75 0.7782569999999998 0.453741 1.0000\n Br Br9 1.0 0.24999999999999992 0.221743 0.546259 1.0000\n Br Br10 1.0 0.24999999999999992 0.8578159999999999 0.586736 1.0000\n Br Br11 1.0 0.75 0.198405 0.67298 1.0000\n Br Br12 1.0 0.75 0.832032 0.71191 1.0000\n Br Br13 1.0 0.24999999999999992 0.332032 0.78809 1.0000\n Br Br14 1.0 0.24999999999999992 0.6984049999999998 0.82702 1.0000\n Br Br15 1.0 0.75 0.35781599999999986 0.9132640000000001 1.0000\n Br Br16 1.0 0.75 0.721743 0.9537410000000002 1.0000\n O O1 1.0 0.498845 0.9652429999999997 0.112746 1.0000\n O O2 1.0 0.0011549999999999998 0.9652429999999997 0.112746 1.0000\n O O3 1.0 0.998845 0.465243 0.387254 1.0000\n O O4 1.0 0.501155 0.465243 0.387254 1.0000\n O O5 1.0 0.498845 0.534757 0.612746 1.0000\n O O6 1.0 0.0011549999999999998 0.534757 0.612746 1.0000\n O O7 1.0 0.998845 0.034757 0.887254 1.0000\n O O8 1.0 0.501155 0.034757 0.887254 1.0000\n Ga Ga1 1.0 0.39599999999999996 0.5989530119999998 0.8522032479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c12aa33-7971-49c6-b285-d285258b108a", "mp_id": "mp-15203", "action_prompt": "Insert a Ca atom in the line between atoms at indices 2 and 44, and the inserted atom must be 4.86 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6Ca\n_chemical_formula_sum \"Li12 Ca25 W8 N32 O6\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n Ca Ca25 1.0 0.31463036800000005 0.30722309300000006 0.23738005900000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7068d0e3-e573-4b32-8077-7f0371a454fa", "mp_id": "mp-30215", "action_prompt": "Insert a Kr atom in the line between atoms at indices 20 and 21, and the inserted atom must be 3.44 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr12Mo4O28\n_chemical_formula_sum \"Pr12 Mo4 O28\"\n_cell_length_a 7.62193605\n_cell_length_b 7.64154085\n_cell_length_c 11.00557648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76069596 0.21030045 0.49670894000000004 1.0000\n Pr Pr2 1.0 0.49770454 0.45142203 0.7791959000000002 1.0000\n Pr Pr3 1.0 0.00229546 0.54857797 0.2791959 1.0000\n Pr Pr4 1.0 0.99770454 0.04857797 0.2208041 1.0000\n Pr Pr5 1.0 0.50229546 0.95142203 0.7208041 1.0000\n Pr Pr6 1.0 0.23930404 0.71030045 0.0032910600000000006 1.0000\n Pr Pr7 1.0 0.26069596 0.28969955000000003 0.50329106 1.0000\n Pr Pr8 1.0 0.73930404 0.78969955 0.9967089400000001 1.0000\n Pr Pr9 1.0 2.639e-05 0.05593147 0.7731854 1.0000\n Pr Pr10 1.0 0.99997361 0.55593147 0.7268146000000001 1.0000\n Pr Pr11 1.0 0.50002639 0.4440685300000002 0.22681460000000006 1.0000\n Pr Pr12 1.0 0.49997361 0.94406853 0.2731854 1.0000\n Mo Mo1 1.0 0.75403032 0.25409051 0.00069363 1.0000\n Mo Mo2 1.0 0.24596968 0.7540905100000004 0.4993063700000001 1.0000\n Mo Mo3 1.0 0.25403032 0.24590949 0.9993063700000002 1.0000\n Mo Mo4 1.0 0.7459696799999997 0.74590949 0.50069363 1.0000\n O O1 1.0 0.50970582 0.23321272 0.6318000400000001 1.0000\n O O2 1.0 0.49029418 0.73321272 0.8681999600000001 1.0000\n O O3 1.0 0.00970582 0.26678728 0.36819996 1.0000\n O O4 1.0 0.9902941799999999 0.76678728 0.13180004 1.0000\n O O5 1.0 0.7147351 0.06281908 0.8767536200000001 1.0000\n O O6 1.0 0.2852649 0.56281908 0.6232463800000001 1.0000\n O O7 1.0 0.2147351 0.43718092 0.12324638 1.0000\n O O8 1.0 0.7852649 0.9371809200000002 0.37675362 1.0000\n O O9 1.0 0.49630754 0.81446833 0.49559445000000013 1.0000\n O O10 1.0 0.50369246 0.31446833 0.00440555 1.0000\n O O11 1.0 0.99630754 0.68553167 0.50440555 1.0000\n O O12 1.0 0.00369246 0.18553167 0.99559445 1.0000\n O O13 1.0 0.71433087 0.0482146 0.12075214000000001 1.0000\n O O14 1.0 0.28566913 0.5482146000000003 0.37924786 1.0000\n O O15 1.0 0.21433087 0.45178540000000017 0.8792478600000001 1.0000\n O O16 1.0 0.78566913 0.9517854 0.62075214 1.0000\n O O17 1.0 0.71261774 0.57242395 0.37643888000000003 1.0000\n O O18 1.0 0.28738226 0.07242395 0.12356112000000001 1.0000\n O O19 1.0 0.21261773999999994 0.9275760500000002 0.62356112 1.0000\n O O20 1.0 0.78738226 0.42757605 0.87643888 1.0000\n O O21 1.0 0.70508364 0.60513759 0.63933814 1.0000\n O O22 1.0 0.29491636 0.10513759000000004 0.8606618600000002 1.0000\n O O23 1.0 0.49935766 0.2172231400000001 0.3679907200000001 1.0000\n O O24 1.0 0.79491636 0.39486241 0.13933814 1.0000\n O O25 1.0 0.00064234 0.7827768600000002 0.86799072 1.0000\n O O26 1.0 0.9993576599999998 0.28277686 0.63200928 1.0000\n O O27 1.0 0.50064234 0.71722314 0.13200928 1.0000\n O O28 1.0 0.20508364 0.89486241 0.36066186000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr12Mo4O28Kr\n_chemical_formula_sum \"Pr12 Mo4 O28 Kr1\"\n_cell_length_a 7.62193605\n_cell_length_b 7.64154085\n_cell_length_c 11.00557648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76069596 0.21030045 0.49670894000000004 1.0000\n Pr Pr2 1.0 0.49770454 0.45142203 0.7791959000000002 1.0000\n Pr Pr3 1.0 0.00229546 0.54857797 0.2791959 1.0000\n Pr Pr4 1.0 0.99770454 0.04857797 0.2208041 1.0000\n Pr Pr5 1.0 0.50229546 0.95142203 0.7208041 1.0000\n Pr Pr6 1.0 0.23930404 0.71030045 0.0032910600000000006 1.0000\n Pr Pr7 1.0 0.26069596 0.28969955000000003 0.50329106 1.0000\n Pr Pr8 1.0 0.73930404 0.78969955 0.9967089400000001 1.0000\n Pr Pr9 1.0 2.639e-05 0.05593147 0.7731854 1.0000\n Pr Pr10 1.0 0.99997361 0.55593147 0.7268146000000001 1.0000\n Pr Pr11 1.0 0.50002639 0.4440685300000002 0.22681460000000006 1.0000\n Pr Pr12 1.0 0.49997361 0.94406853 0.2731854 1.0000\n Mo Mo1 1.0 0.75403032 0.25409051 0.00069363 1.0000\n Mo Mo2 1.0 0.24596968 0.7540905100000004 0.4993063700000001 1.0000\n Mo Mo3 1.0 0.25403032 0.24590949 0.9993063700000002 1.0000\n Mo Mo4 1.0 0.7459696799999997 0.74590949 0.50069363 1.0000\n O O1 1.0 0.50970582 0.23321272 0.6318000400000001 1.0000\n O O2 1.0 0.49029418 0.73321272 0.8681999600000001 1.0000\n O O3 1.0 0.00970582 0.26678728 0.36819996 1.0000\n O O4 1.0 0.9902941799999999 0.76678728 0.13180004 1.0000\n O O5 1.0 0.7147351 0.06281908 0.8767536200000001 1.0000\n O O6 1.0 0.2852649 0.56281908 0.6232463800000001 1.0000\n O O7 1.0 0.2147351 0.43718092 0.12324638 1.0000\n O O8 1.0 0.7852649 0.9371809200000002 0.37675362 1.0000\n O O9 1.0 0.49630754 0.81446833 0.49559445000000013 1.0000\n O O10 1.0 0.50369246 0.31446833 0.00440555 1.0000\n O O11 1.0 0.99630754 0.68553167 0.50440555 1.0000\n O O12 1.0 0.00369246 0.18553167 0.99559445 1.0000\n O O13 1.0 0.71433087 0.0482146 0.12075214000000001 1.0000\n O O14 1.0 0.28566913 0.5482146000000003 0.37924786 1.0000\n O O15 1.0 0.21433087 0.45178540000000017 0.8792478600000001 1.0000\n O O16 1.0 0.78566913 0.9517854 0.62075214 1.0000\n O O17 1.0 0.71261774 0.57242395 0.37643888000000003 1.0000\n O O18 1.0 0.28738226 0.07242395 0.12356112000000001 1.0000\n O O19 1.0 0.21261773999999994 0.9275760500000002 0.62356112 1.0000\n O O20 1.0 0.78738226 0.42757605 0.87643888 1.0000\n O O21 1.0 0.70508364 0.60513759 0.63933814 1.0000\n O O22 1.0 0.29491636 0.10513759000000004 0.8606618600000002 1.0000\n O O23 1.0 0.49935766 0.2172231400000001 0.3679907200000001 1.0000\n O O24 1.0 0.79491636 0.39486241 0.13933814 1.0000\n O O25 1.0 0.00064234 0.7827768600000002 0.86799072 1.0000\n O O26 1.0 0.9993576599999998 0.28277686 0.63200928 1.0000\n O O27 1.0 0.50064234 0.71722314 0.13200928 1.0000\n O O28 1.0 0.20508364 0.89486241 0.36066186000000006 1.0000\n Kr Kr1 1.0 0.45791192039999995 0.36181907999999996 0.7251562904800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0bba6b5-2bfd-45b2-83bb-8177c2cc6bf4", "mp_id": "mp-1043069", "action_prompt": "Insert a In atom in the line between atoms at indices 15 and 12, and the inserted atom must be 5.54 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnCr4Cu3O12\n_chemical_formula_sum \"Zn1 Cr4 Cu3 O12\"\n_cell_length_a 6.35183077\n_cell_length_b 6.365661799999999\n_cell_length_c 6.36522988\n_cell_angle_alpha 70.48853784\n_cell_angle_beta 70.56204123999999\n_cell_angle_gamma 109.42098417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.999999 1.0000000000344625e-06 0.9999979999999999 1.0000\n Cr Cr1 1.0 0.500017 0.500006 0.499994 1.0000\n Cr Cr2 1.0 0.999995 0.500004 2e-06 1.0000\n Cr Cr3 1.0 7.999999999995119e-06 0.0 0.49999 1.0000\n Cr Cr4 1.0 0.49998699999999996 0.9999930000000002 2.1e-05 1.0000\n Cu Cu1 1.0 0.5000040000000003 0.5000040000000001 0.9999939999999999 1.0000\n Cu Cu2 1.0 0.49999299999999997 0.999998 0.500003 1.0000\n Cu Cu3 1.0 0.9999970000000001 0.4999970000000001 0.500006 1.0000\n O O1 1.0 0.691116 0.17005600000000004 0.140696 1.0000\n O O2 1.0 0.30888800000000005 0.829946 0.8593059999999999 1.0000\n O O3 1.0 0.310441 0.16944500000000007 0.520283 1.0000\n O O4 1.0 0.14099800000000007 0.3103230000000001 0.169448 1.0000\n O O5 1.0 0.16815 0.859239 0.310777 1.0000\n O O6 1.0 0.8306790000000001 0.5202050000000003 0.310332 1.0000\n O O7 1.0 0.5210879999999998 0.6892330000000001 0.170039 1.0000\n O O8 1.0 0.8318479999999998 0.140758 0.689215 1.0000\n O O9 1.0 0.6895569999999995 0.830553 0.479717 1.0000\n O O10 1.0 0.8590009999999999 0.689677 0.830551 1.0000\n O O11 1.0 0.1693239999999999 0.479798 0.689665 1.0000\n O O12 1.0 0.47891099999999986 0.310765 0.829963 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnCr4Cu3O12In\n_chemical_formula_sum \"Zn1 Cr4 Cu3 O12 In1\"\n_cell_length_a 6.35183077\n_cell_length_b 6.365661799999999\n_cell_length_c 6.36522988\n_cell_angle_alpha 70.48853784\n_cell_angle_beta 70.56204123999999\n_cell_angle_gamma 109.42098417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.999999 1.0000000000344625e-06 0.9999979999999999 1.0000\n Cr Cr1 1.0 0.500017 0.500006 0.499994 1.0000\n Cr Cr2 1.0 0.999995 0.500004 2e-06 1.0000\n Cr Cr3 1.0 7.999999999995119e-06 0.0 0.49999 1.0000\n Cr Cr4 1.0 0.49998699999999996 0.9999930000000002 2.1e-05 1.0000\n Cu Cu1 1.0 0.5000040000000003 0.5000040000000001 0.9999939999999999 1.0000\n Cu Cu2 1.0 0.49999299999999997 0.999998 0.500003 1.0000\n Cu Cu3 1.0 0.9999970000000001 0.4999970000000001 0.500006 1.0000\n O O1 1.0 0.691116 0.17005600000000004 0.140696 1.0000\n O O2 1.0 0.30888800000000005 0.829946 0.8593059999999999 1.0000\n O O3 1.0 0.310441 0.16944500000000007 0.520283 1.0000\n O O4 1.0 0.14099800000000007 0.3103230000000001 0.169448 1.0000\n O O5 1.0 0.16815 0.859239 0.310777 1.0000\n O O6 1.0 0.8306790000000001 0.5202050000000003 0.310332 1.0000\n O O7 1.0 0.5210879999999998 0.6892330000000001 0.170039 1.0000\n O O8 1.0 0.8318479999999998 0.140758 0.689215 1.0000\n O O9 1.0 0.6895569999999995 0.830553 0.479717 1.0000\n O O10 1.0 0.8590009999999999 0.689677 0.830551 1.0000\n O O11 1.0 0.1693239999999999 0.479798 0.689665 1.0000\n O O12 1.0 0.47891099999999986 0.310765 0.829963 1.0000\n In In1 1.0 0.34336627199999986 0.669560016 0.41068463200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "022ba9cf-890a-4723-94e4-a73beac39e12", "mp_id": "mp-1173960", "action_prompt": "Insert a Zr atom in the line between atoms at indices 10 and 17, and the inserted atom must be 5.51 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co4O10\n_chemical_formula_sum \"Li6 Co4 O10\"\n_cell_length_a 4.951427\n_cell_length_b 5.02580814\n_cell_length_c 7.56259108\n_cell_angle_alpha 71.79910587\n_cell_angle_beta 72.19121182000002\n_cell_angle_gamma 79.81802241\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.21093399999999998 0.5009070000000001 0.596789 1.0000\n Li Li2 1.0 0.397525 0.493044 0.205123 1.0000\n Li Li3 1.0 0.789066 0.4990930000000001 0.403211 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 0.6024750000000001 0.506956 0.794877 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9006250000000001 0.001586000000000008 0.694179 1.0000\n Co Co2 1.0 0.099375 0.998414 0.30582099999999995 1.0000\n Co Co3 1.0 0.304931 0.00239600000000003 0.890667 1.0000\n Co Co4 1.0 0.6950689999999999 0.9976040000000003 0.109333 1.0000\n O O1 1.0 0.9641850000000002 0.21894500000000006 0.842128 1.0000\n O O2 1.0 0.1273330000000001 0.21699000000000002 0.454676 1.0000\n O O3 1.0 0.5732480000000002 0.235884 0.659698 1.0000\n O O4 1.0 0.7717130000000001 0.22536200000000003 0.24166600000000002 1.0000\n O O5 1.0 0.347088 0.21441700000000002 0.066642 1.0000\n O O6 1.0 0.4267520000000001 0.7641160000000002 0.340302 1.0000\n O O7 1.0 0.6529120000000005 0.785583 0.933358 1.0000\n O O8 1.0 0.03581499999999998 0.7810550000000002 0.157872 1.0000\n O O9 1.0 0.22828700000000002 0.7746380000000002 0.758334 1.0000\n O O10 1.0 0.8726670000000001 0.78301 0.545324 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co4O10Zr\n_chemical_formula_sum \"Li6 Co4 O10 Zr1\"\n_cell_length_a 4.951427\n_cell_length_b 5.02580814\n_cell_length_c 7.56259108\n_cell_angle_alpha 71.79910587\n_cell_angle_beta 72.19121182000002\n_cell_angle_gamma 79.81802241\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.21093399999999998 0.5009070000000001 0.596789 1.0000\n Li Li2 1.0 0.397525 0.493044 0.205123 1.0000\n Li Li3 1.0 0.789066 0.4990930000000001 0.403211 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 0.6024750000000001 0.506956 0.794877 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9006250000000001 0.001586000000000008 0.694179 1.0000\n Co Co2 1.0 0.099375 0.998414 0.30582099999999995 1.0000\n Co Co3 1.0 0.304931 0.00239600000000003 0.890667 1.0000\n Co Co4 1.0 0.6950689999999999 0.9976040000000003 0.109333 1.0000\n O O1 1.0 0.9641850000000002 0.21894500000000006 0.842128 1.0000\n O O2 1.0 0.1273330000000001 0.21699000000000002 0.454676 1.0000\n O O3 1.0 0.5732480000000002 0.235884 0.659698 1.0000\n O O4 1.0 0.7717130000000001 0.22536200000000003 0.24166600000000002 1.0000\n O O5 1.0 0.347088 0.21441700000000002 0.066642 1.0000\n O O6 1.0 0.4267520000000001 0.7641160000000002 0.340302 1.0000\n O O7 1.0 0.6529120000000005 0.785583 0.933358 1.0000\n O O8 1.0 0.03581499999999998 0.7810550000000002 0.157872 1.0000\n O O9 1.0 0.22828700000000002 0.7746380000000002 0.758334 1.0000\n O O10 1.0 0.8726670000000001 0.78301 0.545324 1.0000\n Zr Zr1 1.0 0.28461816 0.6304095200000002 0.341252608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "236b6dfb-9bf3-40b3-9017-c69d7454e213", "mp_id": "mp-1212178", "action_prompt": "Insert a Mn atom in the line between atoms at indices 63 and 85, and the inserted atom must be 2.52 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4H36S8O48\n_chemical_formula_sum \"In4 H36 S8 O48\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4H36S8O48Mn\n_chemical_formula_sum \"In4 H36 S8 O48 Mn1\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n Mn Mn1 1.0 0.548056946 0.36091934 0.650669782 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "857a10aa-45f9-46ba-82c9-e917d75a3d7b", "mp_id": "mp-1246265", "action_prompt": "Insert a Ir atom in the line between atoms at indices 14 and 16, and the inserted atom must be 1.08 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2Ni10N8\n_chemical_formula_sum \"Co2 Ni10 N8\"\n_cell_length_a 8.954768\n_cell_length_b 5.75865\n_cell_length_c 3.969603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7499999999999998 0.24999999999999994 0.712096 1.0000\n Co Co2 1.0 0.25 0.75 0.287904 1.0000\n Ni Ni1 1.0 0.595096 0.5341019999999999 0.301979 1.0000\n Ni Ni2 1.0 0.904904 0.5341019999999999 0.301979 1.0000\n Ni Ni3 1.0 0.595096 0.965898 0.301979 1.0000\n Ni Ni4 1.0 0.904904 0.965898 0.301979 1.0000\n Ni Ni5 1.0 0.404904 0.465898 0.698021 1.0000\n Ni Ni6 1.0 0.095096 0.465898 0.698021 1.0000\n Ni Ni7 1.0 0.404904 0.034102 0.698021 1.0000\n Ni Ni8 1.0 0.095096 0.034102 0.698021 1.0000\n Ni Ni9 1.0 0.7499999999999998 0.75 0.813624 1.0000\n Ni Ni10 1.0 0.25 0.24999999999999994 0.1863759999999999 1.0000\n N N1 1.0 0.7499999999999998 0.025328 0.022453 1.0000\n N N2 1.0 0.7499999999999998 0.47467199999999987 0.022453 1.0000\n N N3 1.0 0.25 0.9746719999999998 0.9775469999999997 1.0000\n N N4 1.0 0.25 0.525328 0.9775469999999997 1.0000\n N N5 1.0 0.446913 0.75 0.45612699999999984 1.0000\n N N6 1.0 0.05308699999999999 0.75 0.45612699999999984 1.0000\n N N7 1.0 0.553087 0.24999999999999994 0.543873 1.0000\n N N8 1.0 0.946913 0.24999999999999994 0.543873 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2Ni10N8Ir\n_chemical_formula_sum \"Co2 Ni10 N8 Ir1\"\n_cell_length_a 8.954768\n_cell_length_b 5.75865\n_cell_length_c 3.969603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7499999999999998 0.24999999999999994 0.712096 1.0000\n Co Co2 1.0 0.25 0.75 0.287904 1.0000\n Ni Ni1 1.0 0.595096 0.5341019999999999 0.301979 1.0000\n Ni Ni2 1.0 0.904904 0.5341019999999999 0.301979 1.0000\n Ni Ni3 1.0 0.595096 0.965898 0.301979 1.0000\n Ni Ni4 1.0 0.904904 0.965898 0.301979 1.0000\n Ni Ni5 1.0 0.404904 0.465898 0.698021 1.0000\n Ni Ni6 1.0 0.095096 0.465898 0.698021 1.0000\n Ni Ni7 1.0 0.404904 0.034102 0.698021 1.0000\n Ni Ni8 1.0 0.095096 0.034102 0.698021 1.0000\n Ni Ni9 1.0 0.7499999999999998 0.75 0.813624 1.0000\n Ni Ni10 1.0 0.25 0.24999999999999994 0.1863759999999999 1.0000\n N N1 1.0 0.7499999999999998 0.025328 0.022453 1.0000\n N N2 1.0 0.7499999999999998 0.47467199999999987 0.022453 1.0000\n N N3 1.0 0.25 0.9746719999999998 0.9775469999999997 1.0000\n N N4 1.0 0.25 0.525328 0.9775469999999997 1.0000\n N N5 1.0 0.446913 0.75 0.45612699999999984 1.0000\n N N6 1.0 0.05308699999999999 0.75 0.45612699999999984 1.0000\n N N7 1.0 0.553087 0.24999999999999994 0.543873 1.0000\n N N8 1.0 0.946913 0.24999999999999994 0.543873 1.0000\n Ir Ir1 1.0 0.320494854 0.8942394239999998 0.7908786399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e89fc8c-d35b-4e8e-92a4-bb2dc3973bcd", "mp_id": "mp-628951", "action_prompt": "Insert a Sb atom in the line between atoms at indices 1 and 39, and the inserted atom must be 4.05 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8P8O36\n_chemical_formula_sum \"V8 P8 O36\"\n_cell_length_a 7.52725\n_cell_length_b 8.549103\n_cell_length_c 9.692043\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5327960000000004 0.6913989999999998 0.495748 1.0000\n V V2 1.0 0.967204 0.191399 0.995748 1.0000\n V V3 1.0 0.467204 0.191399 0.004252 1.0000\n V V4 1.0 0.467204 0.308601 0.504252 1.0000\n V V5 1.0 0.032796 0.6913989999999998 0.504252 1.0000\n V V6 1.0 0.967204 0.308601 0.495748 1.0000\n V V7 1.0 0.032796 0.808601 0.004252 1.0000\n V V8 1.0 0.5327960000000004 0.808601 0.995748 1.0000\n P P1 1.0 0.5438230000000001 0.500919 0.797804 1.0000\n P P2 1.0 0.956177 0.0009189999999999999 0.297804 1.0000\n P P3 1.0 0.456177 0.0009189999999999999 0.702196 1.0000\n P P4 1.0 0.456177 0.49908099999999994 0.202196 1.0000\n P P5 1.0 0.04382300000000002 0.500919 0.202196 1.0000\n P P6 1.0 0.5438230000000001 0.9990809999999999 0.297804 1.0000\n P P7 1.0 0.04382300000000002 0.9990809999999999 0.702196 1.0000\n P P8 1.0 0.956177 0.49908099999999994 0.797804 1.0000\n O O1 1.0 0.028861000000000008 0.3464279999999999 0.854367 1.0000\n O O2 1.0 0.971139 0.653572 0.145633 1.0000\n O O3 1.0 0.471139 0.846428 0.354367 1.0000\n O O4 1.0 0.7460980000000004 0.18129299999999993 0.973564 1.0000\n O O5 1.0 0.9759540000000002 0.500991 0.636763 1.0000\n O O6 1.0 0.963992 0.355158 0.139693 1.0000\n O O7 1.0 0.7460980000000004 0.318707 0.47356399999999993 1.0000\n O O8 1.0 0.024046 0.0009909999999999997 0.8632369999999999 1.0000\n O O9 1.0 0.5288610000000001 0.153572 0.645633 1.0000\n O O10 1.0 0.246098 0.18129299999999993 0.026435999999999998 1.0000\n O O11 1.0 0.5360080000000004 0.855158 0.639693 1.0000\n O O12 1.0 0.9759540000000002 0.999009 0.136763 1.0000\n O O13 1.0 0.036008000000000005 0.855158 0.360307 1.0000\n O O14 1.0 0.753902 0.6812929999999999 0.47356399999999993 1.0000\n O O15 1.0 0.5360080000000004 0.6448419999999998 0.139693 1.0000\n O O16 1.0 0.971139 0.846428 0.645633 1.0000\n O O17 1.0 0.46399200000000007 0.144842 0.360307 1.0000\n O O18 1.0 0.25 0.0 0.668073 1.0000\n O O19 1.0 0.25 0.4999999999999999 0.168073 1.0000\n O O20 1.0 0.024046 0.4990089999999999 0.363237 1.0000\n O O21 1.0 0.524046 0.0009909999999999997 0.136763 1.0000\n O O22 1.0 0.963992 0.144842 0.639693 1.0000\n O O23 1.0 0.75 0.0 0.331927 1.0000\n O O24 1.0 0.253902 0.6812929999999999 0.526436 1.0000\n O O25 1.0 0.253902 0.818707 0.026435999999999998 1.0000\n O O26 1.0 0.471139 0.653572 0.854367 1.0000\n O O27 1.0 0.46399200000000007 0.355158 0.860307 1.0000\n O O28 1.0 0.5288610000000001 0.3464279999999999 0.145633 1.0000\n O O29 1.0 0.475954 0.999009 0.8632369999999999 1.0000\n O O30 1.0 0.036008000000000005 0.6448419999999998 0.860307 1.0000\n O O31 1.0 0.028861000000000008 0.153572 0.354367 1.0000\n O O32 1.0 0.753902 0.818707 0.973564 1.0000\n O O33 1.0 0.475954 0.500991 0.363237 1.0000\n O O34 1.0 0.246098 0.318707 0.526436 1.0000\n O O35 1.0 0.524046 0.4990089999999999 0.636763 1.0000\n O O36 1.0 0.75 0.4999999999999999 0.831927 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8P8O36Sb\n_chemical_formula_sum \"V8 P8 O36 Sb1\"\n_cell_length_a 7.52725\n_cell_length_b 8.549103\n_cell_length_c 9.692043\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5327960000000004 0.6913989999999998 0.495748 1.0000\n V V2 1.0 0.967204 0.191399 0.995748 1.0000\n V V3 1.0 0.467204 0.191399 0.004252 1.0000\n V V4 1.0 0.467204 0.308601 0.504252 1.0000\n V V5 1.0 0.032796 0.6913989999999998 0.504252 1.0000\n V V6 1.0 0.967204 0.308601 0.495748 1.0000\n V V7 1.0 0.032796 0.808601 0.004252 1.0000\n V V8 1.0 0.5327960000000004 0.808601 0.995748 1.0000\n P P1 1.0 0.5438230000000001 0.500919 0.797804 1.0000\n P P2 1.0 0.956177 0.0009189999999999999 0.297804 1.0000\n P P3 1.0 0.456177 0.0009189999999999999 0.702196 1.0000\n P P4 1.0 0.456177 0.49908099999999994 0.202196 1.0000\n P P5 1.0 0.04382300000000002 0.500919 0.202196 1.0000\n P P6 1.0 0.5438230000000001 0.9990809999999999 0.297804 1.0000\n P P7 1.0 0.04382300000000002 0.9990809999999999 0.702196 1.0000\n P P8 1.0 0.956177 0.49908099999999994 0.797804 1.0000\n O O1 1.0 0.028861000000000008 0.3464279999999999 0.854367 1.0000\n O O2 1.0 0.971139 0.653572 0.145633 1.0000\n O O3 1.0 0.471139 0.846428 0.354367 1.0000\n O O4 1.0 0.7460980000000004 0.18129299999999993 0.973564 1.0000\n O O5 1.0 0.9759540000000002 0.500991 0.636763 1.0000\n O O6 1.0 0.963992 0.355158 0.139693 1.0000\n O O7 1.0 0.7460980000000004 0.318707 0.47356399999999993 1.0000\n O O8 1.0 0.024046 0.0009909999999999997 0.8632369999999999 1.0000\n O O9 1.0 0.5288610000000001 0.153572 0.645633 1.0000\n O O10 1.0 0.246098 0.18129299999999993 0.026435999999999998 1.0000\n O O11 1.0 0.5360080000000004 0.855158 0.639693 1.0000\n O O12 1.0 0.9759540000000002 0.999009 0.136763 1.0000\n O O13 1.0 0.036008000000000005 0.855158 0.360307 1.0000\n O O14 1.0 0.753902 0.6812929999999999 0.47356399999999993 1.0000\n O O15 1.0 0.5360080000000004 0.6448419999999998 0.139693 1.0000\n O O16 1.0 0.971139 0.846428 0.645633 1.0000\n O O17 1.0 0.46399200000000007 0.144842 0.360307 1.0000\n O O18 1.0 0.25 0.0 0.668073 1.0000\n O O19 1.0 0.25 0.4999999999999999 0.168073 1.0000\n O O20 1.0 0.024046 0.4990089999999999 0.363237 1.0000\n O O21 1.0 0.524046 0.0009909999999999997 0.136763 1.0000\n O O22 1.0 0.963992 0.144842 0.639693 1.0000\n O O23 1.0 0.75 0.0 0.331927 1.0000\n O O24 1.0 0.253902 0.6812929999999999 0.526436 1.0000\n O O25 1.0 0.253902 0.818707 0.026435999999999998 1.0000\n O O26 1.0 0.471139 0.653572 0.854367 1.0000\n O O27 1.0 0.46399200000000007 0.355158 0.860307 1.0000\n O O28 1.0 0.5288610000000001 0.3464279999999999 0.145633 1.0000\n O O29 1.0 0.475954 0.999009 0.8632369999999999 1.0000\n O O30 1.0 0.036008000000000005 0.6448419999999998 0.860307 1.0000\n O O31 1.0 0.028861000000000008 0.153572 0.354367 1.0000\n O O32 1.0 0.753902 0.818707 0.973564 1.0000\n O O33 1.0 0.475954 0.500991 0.363237 1.0000\n O O34 1.0 0.246098 0.318707 0.526436 1.0000\n O O35 1.0 0.524046 0.4990089999999999 0.636763 1.0000\n O O36 1.0 0.75 0.4999999999999999 0.831927 1.0000\n Sb Sb1 1.0 0.6148328120000001 0.4334066359999999 0.763907872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dc01ee3-9126-4a2a-838f-338474985596", "mp_id": "mp-1235624", "action_prompt": "Insert a Cs atom in the line between atoms at indices 7 and 10, and the inserted atom must be 0.35 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiAl2Cu2O6\n_chemical_formula_sum \"Li1 Al2 Cu2 O6\"\n_cell_length_a 3.037194\n_cell_length_b 3.03719336\n_cell_length_c 13.313027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998516999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.666667 0.333333 0.139446 1.0000\n Al Al1 1.0 0.0 0.0 0.525542 1.0000\n Al Al2 1.0 0.0 0.0 0.962001 1.0000\n Cu Cu1 1.0 0.666665 0.333332 0.7440510000000002 1.0000\n Cu Cu2 1.0 0.3333340000000001 0.666668 0.305011 1.0000\n O O1 1.0 0.3333340000000001 0.666668 0.454997 1.0000\n O O2 1.0 0.666665 0.333332 0.8965660000000001 1.0000\n O O3 1.0 0.666665 0.333332 0.593365 1.0000\n O O4 1.0 0.3333340000000001 0.666668 0.03773400000000001 1.0000\n O O5 1.0 0.0 0.0 0.23685600000000004 1.0000\n O O6 1.0 0.0 0.0 0.7472890000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiAl2Cu2O6Cs\n_chemical_formula_sum \"Li1 Al2 Cu2 O6 Cs1\"\n_cell_length_a 3.037194\n_cell_length_b 3.03719336\n_cell_length_c 13.313027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998516999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.666667 0.333333 0.139446 1.0000\n Al Al1 1.0 0.0 0.0 0.525542 1.0000\n Al Al2 1.0 0.0 0.0 0.962001 1.0000\n Cu Cu1 1.0 0.666665 0.333332 0.7440510000000002 1.0000\n Cu Cu2 1.0 0.3333340000000001 0.666668 0.305011 1.0000\n O O1 1.0 0.3333340000000001 0.666668 0.454997 1.0000\n O O2 1.0 0.666665 0.333332 0.8965660000000001 1.0000\n O O3 1.0 0.666665 0.333332 0.593365 1.0000\n O O4 1.0 0.3333340000000001 0.666668 0.03773400000000001 1.0000\n O O5 1.0 0.0 0.0 0.23685600000000004 1.0000\n O O6 1.0 0.0 0.0 0.7472890000000001 1.0000\n Cs Cs1 1.0 0.579331885 0.289665508 0.613529044 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65a3e1e4-7109-4c4c-9a1b-ac0b03a3de39", "mp_id": "mp-27013", "action_prompt": "Insert a Ne atom in the line between atoms at indices 56 and 31, and the inserted atom must be 2.74 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li18V6P16O58\n_chemical_formula_sum \"Li18 V6 P16 O58\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li18V6P16O58Ne\n_chemical_formula_sum \"Li18 V6 P16 O58 Ne1\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n Ne Ne1 1.0 0.8708447760000002 0.22059689199999993 0.313435772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "934d2bf1-7d16-4597-87fa-538f02951825", "mp_id": "mp-540818", "action_prompt": "Insert a Os atom in the line between atoms at indices 4 and 34, and the inserted atom must be 6.18 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl8Ge8Se20\n_chemical_formula_sum \"Tl8 Ge8 Se20\"\n_cell_length_a 11.17155027\n_cell_length_b 11.17155027\n_cell_length_c 9.12595111\n_cell_angle_alpha 78.15865084\n_cell_angle_beta 78.15865084\n_cell_angle_gamma 89.72956838\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.45570691 0.19804388 0.9022640799999999 1.0000\n Tl Tl2 1.0 0.80195612 0.54429309 0.59773592 1.0000\n Tl Tl3 1.0 0.54429309 0.8019561200000002 0.09773592 1.0000\n Tl Tl4 1.0 0.19804388000000006 0.45570691 0.4022640799999999 1.0000\n Tl Tl5 1.0 0.7989101400000004 0.9208059800000005 0.5956385099999997 1.0000\n Tl Tl6 1.0 0.07919402 0.20108986000000004 0.90436149 1.0000\n Tl Tl7 1.0 0.20108985999999998 0.07919402000000002 0.40436149 1.0000\n Tl Tl8 1.0 0.9208059800000001 0.79891014 0.09563851 1.0000\n Ge Ge1 1.0 0.52082646 0.26631952 0.40988427 1.0000\n Ge Ge2 1.0 0.73368048 0.47917354 0.09011573 1.0000\n Ge Ge3 1.0 0.47917354000000006 0.73368048 0.59011573 1.0000\n Ge Ge4 1.0 0.2663195200000001 0.5208264600000001 0.9098842699999997 1.0000\n Ge Ge5 1.0 0.26948352 0.8644193300000002 0.89090741 1.0000\n Ge Ge6 1.0 0.13558067000000001 0.73051648 0.6090925899999999 1.0000\n Ge Ge7 1.0 0.73051648 0.13558067 0.10909258999999999 1.0000\n Ge Ge8 1.0 0.8644193300000002 0.2694835200000001 0.39090740999999984 1.0000\n Se Se1 1.0 0.5319651000000001 0.10605847000000003 0.26906411 1.0000\n Se Se2 1.0 0.89394153 0.4680349000000001 0.23093589000000003 1.0000\n Se Se3 1.0 0.4680349000000001 0.89394153 0.73093589 1.0000\n Se Se4 1.0 0.10605847000000006 0.5319651 0.7690641099999996 1.0000\n Se Se5 1.0 0.32901751 0.7618213400000002 0.4364510799999999 1.0000\n Se Se6 1.0 0.23817866 0.67098249 0.06354891999999997 1.0000\n Se Se7 1.0 0.67098249 0.23817866000000001 0.56354892 1.0000\n Se Se8 1.0 0.76182134 0.32901751 0.93645108 1.0000\n Se Se9 1.0 0.33206787 0.24048713000000016 0.57475883 1.0000\n Se Se10 1.0 0.75951287 0.66793213 0.92524117 1.0000\n Se Se11 1.0 0.66793213 0.75951287 0.42524117 1.0000\n Se Se12 1.0 0.24048713000000002 0.33206787000000004 0.07475883 1.0000\n Se Se13 1.0 0.7562378600000003 0.00025101000000002133 0.9494560299999999 1.0000\n Se Se14 1.0 0.99974899 0.24376214 0.55054397 1.0000\n Se Se15 1.0 0.24376214 0.99974899 0.05054397 1.0000\n Se Se16 1.0 0.0002510100000000083 0.75623786 0.44945603 1.0000\n Se Se17 1.0 0.8921910100000001 0.10780899 0.25 1.0000\n Se Se18 1.0 0.10780899000000002 0.8921910100000001 0.75 1.0000\n Se Se19 1.0 0.53490621 0.46509379000000006 0.25 1.0000\n Se Se20 1.0 0.46509379000000006 0.53490621 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl8Ge8Se20Os\n_chemical_formula_sum \"Tl8 Ge8 Se20 Os1\"\n_cell_length_a 11.17155027\n_cell_length_b 11.17155027\n_cell_length_c 9.12595111\n_cell_angle_alpha 78.15865084\n_cell_angle_beta 78.15865084\n_cell_angle_gamma 89.72956838\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.45570691 0.19804388 0.9022640799999999 1.0000\n Tl Tl2 1.0 0.80195612 0.54429309 0.59773592 1.0000\n Tl Tl3 1.0 0.54429309 0.8019561200000002 0.09773592 1.0000\n Tl Tl4 1.0 0.19804388000000006 0.45570691 0.4022640799999999 1.0000\n Tl Tl5 1.0 0.7989101400000004 0.9208059800000005 0.5956385099999997 1.0000\n Tl Tl6 1.0 0.07919402 0.20108986000000004 0.90436149 1.0000\n Tl Tl7 1.0 0.20108985999999998 0.07919402000000002 0.40436149 1.0000\n Tl Tl8 1.0 0.9208059800000001 0.79891014 0.09563851 1.0000\n Ge Ge1 1.0 0.52082646 0.26631952 0.40988427 1.0000\n Ge Ge2 1.0 0.73368048 0.47917354 0.09011573 1.0000\n Ge Ge3 1.0 0.47917354000000006 0.73368048 0.59011573 1.0000\n Ge Ge4 1.0 0.2663195200000001 0.5208264600000001 0.9098842699999997 1.0000\n Ge Ge5 1.0 0.26948352 0.8644193300000002 0.89090741 1.0000\n Ge Ge6 1.0 0.13558067000000001 0.73051648 0.6090925899999999 1.0000\n Ge Ge7 1.0 0.73051648 0.13558067 0.10909258999999999 1.0000\n Ge Ge8 1.0 0.8644193300000002 0.2694835200000001 0.39090740999999984 1.0000\n Se Se1 1.0 0.5319651000000001 0.10605847000000003 0.26906411 1.0000\n Se Se2 1.0 0.89394153 0.4680349000000001 0.23093589000000003 1.0000\n Se Se3 1.0 0.4680349000000001 0.89394153 0.73093589 1.0000\n Se Se4 1.0 0.10605847000000006 0.5319651 0.7690641099999996 1.0000\n Se Se5 1.0 0.32901751 0.7618213400000002 0.4364510799999999 1.0000\n Se Se6 1.0 0.23817866 0.67098249 0.06354891999999997 1.0000\n Se Se7 1.0 0.67098249 0.23817866000000001 0.56354892 1.0000\n Se Se8 1.0 0.76182134 0.32901751 0.93645108 1.0000\n Se Se9 1.0 0.33206787 0.24048713000000016 0.57475883 1.0000\n Se Se10 1.0 0.75951287 0.66793213 0.92524117 1.0000\n Se Se11 1.0 0.66793213 0.75951287 0.42524117 1.0000\n Se Se12 1.0 0.24048713000000002 0.33206787000000004 0.07475883 1.0000\n Se Se13 1.0 0.7562378600000003 0.00025101000000002133 0.9494560299999999 1.0000\n Se Se14 1.0 0.99974899 0.24376214 0.55054397 1.0000\n Se Se15 1.0 0.24376214 0.99974899 0.05054397 1.0000\n Se Se16 1.0 0.0002510100000000083 0.75623786 0.44945603 1.0000\n Se Se17 1.0 0.8921910100000001 0.10780899 0.25 1.0000\n Se Se18 1.0 0.10780899000000002 0.8921910100000001 0.75 1.0000\n Se Se19 1.0 0.53490621 0.46509379000000006 0.25 1.0000\n Se Se20 1.0 0.46509379000000006 0.53490621 0.75 1.0000\n Os Os1 1.0 0.5792588702400001 0.5416534379200001 0.30806726968 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a748afc-f90c-42d8-b0bd-62113c33a70c", "mp_id": "mp-570466", "action_prompt": "Insert a Te atom in the line between atoms at indices 9 and 6, and the inserted atom must be 1.49 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ca4\n_chemical_formula_sum \"Li8 Ca4\"\n_cell_length_a 6.19327088\n_cell_length_b 6.1932687699999995\n_cell_length_c 10.18371546\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000574000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33548865 0.16774432 0.75 1.0000\n Li Li2 1.0 0.16774432000000006 0.83225568 0.25 1.0000\n Li Li3 1.0 0.16774432000000006 0.33548865 0.25 1.0000\n Li Li4 1.0 0.83225568 0.6645113500000001 0.75 1.0000\n Li Li5 1.0 0.83225568 0.16774432 0.75 1.0000\n Li Li6 1.0 0.0 0.0 0.0 1.0000\n Li Li7 1.0 0.66451135 0.83225568 0.25 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.666667 0.33333300000000005 0.06218968999999999 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.56218969 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.9378103099999999 1.0000\n Ca Ca4 1.0 0.666667 0.33333300000000005 0.43781031 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ca4Te\n_chemical_formula_sum \"Li8 Ca4 Te1\"\n_cell_length_a 6.19327088\n_cell_length_b 6.1932687699999995\n_cell_length_c 10.18371546\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000574000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33548865 0.16774432 0.75 1.0000\n Li Li2 1.0 0.16774432000000006 0.83225568 0.25 1.0000\n Li Li3 1.0 0.16774432000000006 0.33548865 0.25 1.0000\n Li Li4 1.0 0.83225568 0.6645113500000001 0.75 1.0000\n Li Li5 1.0 0.83225568 0.16774432 0.75 1.0000\n Li Li6 1.0 0.0 0.0 0.0 1.0000\n Li Li7 1.0 0.66451135 0.83225568 0.25 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.666667 0.33333300000000005 0.06218968999999999 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.56218969 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.9378103099999999 1.0000\n Ca Ca4 1.0 0.666667 0.33333300000000005 0.43781031 1.0000\n Te Te1 1.0 0.46878494515 0.73439277012 0.43450410679 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5784fd2-8a6a-4112-b4bc-bd12e45c7d4a", "mp_id": "mp-27353", "action_prompt": "Insert a He atom in the line between atoms at indices 4 and 54, and the inserted atom must be 4.32 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb12Cl24F36\n_chemical_formula_sum \"Sb12 Cl24 F36\"\n_cell_length_a 10.822464\n_cell_length_b 11.93148\n_cell_length_c 17.59915189\n_cell_angle_alpha 51.34062544\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.450429 0.24628899999999998 0.529187 1.0000\n Sb Sb2 1.0 0.9504289999999999 0.7537109999999999 0.970813 1.0000\n Sb Sb3 1.0 0.549571 0.7537110000000002 0.470813 1.0000\n Sb Sb4 1.0 0.04957099999999999 0.246289 0.029187 1.0000\n Sb Sb5 1.0 0.11703199999999997 0.2981829999999999 0.396438 1.0000\n Sb Sb6 1.0 0.617032 0.701817 0.103562 1.0000\n Sb Sb7 1.0 0.882968 0.701817 0.603562 1.0000\n Sb Sb8 1.0 0.3829679999999999 0.2981830000000001 0.8964379999999998 1.0000\n Sb Sb9 1.0 0.349805 0.7812280000000001 0.831558 1.0000\n Sb Sb10 1.0 0.8498049999999998 0.21877200000000002 0.668442 1.0000\n Sb Sb11 1.0 0.650195 0.21877199999999997 0.168442 1.0000\n Sb Sb12 1.0 0.150195 0.781228 0.331558 1.0000\n Cl Cl1 1.0 0.06668299999999999 0.8074599999999998 0.054876 1.0000\n Cl Cl2 1.0 0.566683 0.19253999999999996 0.445124 1.0000\n Cl Cl3 1.0 0.9333169999999998 0.19253999999999996 0.945124 1.0000\n Cl Cl4 1.0 0.433317 0.8074599999999997 0.554876 1.0000\n Cl Cl5 1.0 0.20036999999999996 0.373987 0.249488 1.0000\n Cl Cl6 1.0 0.70037 0.626013 0.250512 1.0000\n Cl Cl7 1.0 0.7996299999999997 0.6260130000000002 0.750512 1.0000\n Cl Cl8 1.0 0.29963 0.373987 0.749488 1.0000\n Cl Cl9 1.0 0.044615 0.23309399999999994 0.710869 1.0000\n Cl Cl10 1.0 0.544615 0.766906 0.789131 1.0000\n Cl Cl11 1.0 0.9553849999999998 0.766906 0.289131 1.0000\n Cl Cl12 1.0 0.45538499999999993 0.23309399999999994 0.210869 1.0000\n Cl Cl13 1.0 0.33863599999999994 0.9728340000000001 0.830031 1.0000\n Cl Cl14 1.0 0.8386359999999998 0.02716599999999999 0.669969 1.0000\n Cl Cl15 1.0 0.661364 0.027166000000000023 0.169969 1.0000\n Cl Cl16 1.0 0.161364 0.972834 0.33003099999999996 1.0000\n Cl Cl17 1.0 0.320232 0.581776 0.9880059999999999 1.0000\n Cl Cl18 1.0 0.8202319999999999 0.4182240000000001 0.511994 1.0000\n Cl Cl19 1.0 0.286258 0.787714 0.230893 1.0000\n Cl Cl20 1.0 0.179768 0.581776 0.488006 1.0000\n Cl Cl21 1.0 0.21374199999999996 0.787714 0.730893 1.0000\n Cl Cl22 1.0 0.7137419999999999 0.2122860000000002 0.7691069999999999 1.0000\n Cl Cl23 1.0 0.786258 0.21228599999999997 0.269107 1.0000\n Cl Cl24 1.0 0.6797679999999999 0.418224 0.011994 1.0000\n F F1 1.0 0.299147 0.273422 0.445704 1.0000\n F F2 1.0 0.799147 0.726578 0.054296 1.0000\n F F3 1.0 0.7008529999999997 0.726578 0.554296 1.0000\n F F4 1.0 0.20085299999999998 0.2734219999999999 0.945704 1.0000\n F F5 1.0 0.339318 0.28708899999999987 0.592719 1.0000\n F F6 1.0 0.839318 0.7129110000000003 0.9072809999999999 1.0000\n F F7 1.0 0.6606819999999999 0.712911 0.407281 1.0000\n F F8 1.0 0.160682 0.287089 0.092719 1.0000\n F F9 1.0 0.4786089999999999 0.446932 0.43311599999999995 1.0000\n F F10 1.0 0.9786089999999997 0.553068 0.066884 1.0000\n F F11 1.0 0.521391 0.553068 0.566884 1.0000\n F F12 1.0 0.021391 0.4469320000000001 0.933116 1.0000\n F F13 1.0 0.085015 0.7854869999999999 0.887881 1.0000\n F F14 1.0 0.585015 0.214513 0.612119 1.0000\n F F15 1.0 0.914985 0.214513 0.112119 1.0000\n F F16 1.0 0.41498499999999994 0.785487 0.387881 1.0000\n F F17 1.0 0.397973 0.04860099999999996 0.621395 1.0000\n F F18 1.0 0.37169799999999986 0.10160200000000003 0.949712 1.0000\n F F19 1.0 0.6020269999999999 0.951399 0.378605 1.0000\n F F20 1.0 0.10202699999999999 0.04860099999999999 0.121395 1.0000\n F F21 1.0 0.07157999999999999 0.23598100000000002 0.522354 1.0000\n F F22 1.0 0.5715799999999999 0.7640189999999999 0.977646 1.0000\n F F23 1.0 0.9284199999999999 0.764019 0.477646 1.0000\n F F24 1.0 0.42842 0.235981 0.022354 1.0000\n F F25 1.0 0.127267 0.48972000000000004 0.355646 1.0000\n F F26 1.0 0.627267 0.51028 0.144354 1.0000\n F F27 1.0 0.8727329999999998 0.51028 0.644354 1.0000\n F F28 1.0 0.37273299999999987 0.4897200000000002 0.8556459999999998 1.0000\n F F29 1.0 0.44857699999999995 0.680652 0.142062 1.0000\n F F30 1.0 0.9485769999999999 0.31934800000000013 0.357938 1.0000\n F F31 1.0 0.551423 0.319348 0.857938 1.0000\n F F32 1.0 0.051423 0.680652 0.642062 1.0000\n F F33 1.0 0.12830199999999997 0.10160199999999996 0.449712 1.0000\n F F34 1.0 0.628302 0.898398 0.050288 1.0000\n F F35 1.0 0.871698 0.8983980000000001 0.550288 1.0000\n F F36 1.0 0.897973 0.9513990000000001 0.878605 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb12Cl24F36He\n_chemical_formula_sum \"Sb12 Cl24 F36 He1\"\n_cell_length_a 10.822464\n_cell_length_b 11.93148\n_cell_length_c 17.59915189\n_cell_angle_alpha 51.34062544\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.450429 0.24628899999999998 0.529187 1.0000\n Sb Sb2 1.0 0.9504289999999999 0.7537109999999999 0.970813 1.0000\n Sb Sb3 1.0 0.549571 0.7537110000000002 0.470813 1.0000\n Sb Sb4 1.0 0.04957099999999999 0.246289 0.029187 1.0000\n Sb Sb5 1.0 0.11703199999999997 0.2981829999999999 0.396438 1.0000\n Sb Sb6 1.0 0.617032 0.701817 0.103562 1.0000\n Sb Sb7 1.0 0.882968 0.701817 0.603562 1.0000\n Sb Sb8 1.0 0.3829679999999999 0.2981830000000001 0.8964379999999998 1.0000\n Sb Sb9 1.0 0.349805 0.7812280000000001 0.831558 1.0000\n Sb Sb10 1.0 0.8498049999999998 0.21877200000000002 0.668442 1.0000\n Sb Sb11 1.0 0.650195 0.21877199999999997 0.168442 1.0000\n Sb Sb12 1.0 0.150195 0.781228 0.331558 1.0000\n Cl Cl1 1.0 0.06668299999999999 0.8074599999999998 0.054876 1.0000\n Cl Cl2 1.0 0.566683 0.19253999999999996 0.445124 1.0000\n Cl Cl3 1.0 0.9333169999999998 0.19253999999999996 0.945124 1.0000\n Cl Cl4 1.0 0.433317 0.8074599999999997 0.554876 1.0000\n Cl Cl5 1.0 0.20036999999999996 0.373987 0.249488 1.0000\n Cl Cl6 1.0 0.70037 0.626013 0.250512 1.0000\n Cl Cl7 1.0 0.7996299999999997 0.6260130000000002 0.750512 1.0000\n Cl Cl8 1.0 0.29963 0.373987 0.749488 1.0000\n Cl Cl9 1.0 0.044615 0.23309399999999994 0.710869 1.0000\n Cl Cl10 1.0 0.544615 0.766906 0.789131 1.0000\n Cl Cl11 1.0 0.9553849999999998 0.766906 0.289131 1.0000\n Cl Cl12 1.0 0.45538499999999993 0.23309399999999994 0.210869 1.0000\n Cl Cl13 1.0 0.33863599999999994 0.9728340000000001 0.830031 1.0000\n Cl Cl14 1.0 0.8386359999999998 0.02716599999999999 0.669969 1.0000\n Cl Cl15 1.0 0.661364 0.027166000000000023 0.169969 1.0000\n Cl Cl16 1.0 0.161364 0.972834 0.33003099999999996 1.0000\n Cl Cl17 1.0 0.320232 0.581776 0.9880059999999999 1.0000\n Cl Cl18 1.0 0.8202319999999999 0.4182240000000001 0.511994 1.0000\n Cl Cl19 1.0 0.286258 0.787714 0.230893 1.0000\n Cl Cl20 1.0 0.179768 0.581776 0.488006 1.0000\n Cl Cl21 1.0 0.21374199999999996 0.787714 0.730893 1.0000\n Cl Cl22 1.0 0.7137419999999999 0.2122860000000002 0.7691069999999999 1.0000\n Cl Cl23 1.0 0.786258 0.21228599999999997 0.269107 1.0000\n Cl Cl24 1.0 0.6797679999999999 0.418224 0.011994 1.0000\n F F1 1.0 0.299147 0.273422 0.445704 1.0000\n F F2 1.0 0.799147 0.726578 0.054296 1.0000\n F F3 1.0 0.7008529999999997 0.726578 0.554296 1.0000\n F F4 1.0 0.20085299999999998 0.2734219999999999 0.945704 1.0000\n F F5 1.0 0.339318 0.28708899999999987 0.592719 1.0000\n F F6 1.0 0.839318 0.7129110000000003 0.9072809999999999 1.0000\n F F7 1.0 0.6606819999999999 0.712911 0.407281 1.0000\n F F8 1.0 0.160682 0.287089 0.092719 1.0000\n F F9 1.0 0.4786089999999999 0.446932 0.43311599999999995 1.0000\n F F10 1.0 0.9786089999999997 0.553068 0.066884 1.0000\n F F11 1.0 0.521391 0.553068 0.566884 1.0000\n F F12 1.0 0.021391 0.4469320000000001 0.933116 1.0000\n F F13 1.0 0.085015 0.7854869999999999 0.887881 1.0000\n F F14 1.0 0.585015 0.214513 0.612119 1.0000\n F F15 1.0 0.914985 0.214513 0.112119 1.0000\n F F16 1.0 0.41498499999999994 0.785487 0.387881 1.0000\n F F17 1.0 0.397973 0.04860099999999996 0.621395 1.0000\n F F18 1.0 0.37169799999999986 0.10160200000000003 0.949712 1.0000\n F F19 1.0 0.6020269999999999 0.951399 0.378605 1.0000\n F F20 1.0 0.10202699999999999 0.04860099999999999 0.121395 1.0000\n F F21 1.0 0.07157999999999999 0.23598100000000002 0.522354 1.0000\n F F22 1.0 0.5715799999999999 0.7640189999999999 0.977646 1.0000\n F F23 1.0 0.9284199999999999 0.764019 0.477646 1.0000\n F F24 1.0 0.42842 0.235981 0.022354 1.0000\n F F25 1.0 0.127267 0.48972000000000004 0.355646 1.0000\n F F26 1.0 0.627267 0.51028 0.144354 1.0000\n F F27 1.0 0.8727329999999998 0.51028 0.644354 1.0000\n F F28 1.0 0.37273299999999987 0.4897200000000002 0.8556459999999998 1.0000\n F F29 1.0 0.44857699999999995 0.680652 0.142062 1.0000\n F F30 1.0 0.9485769999999999 0.31934800000000013 0.357938 1.0000\n F F31 1.0 0.551423 0.319348 0.857938 1.0000\n F F32 1.0 0.051423 0.680652 0.642062 1.0000\n F F33 1.0 0.12830199999999997 0.10160199999999996 0.449712 1.0000\n F F34 1.0 0.628302 0.898398 0.050288 1.0000\n F F35 1.0 0.871698 0.8983980000000001 0.550288 1.0000\n F F36 1.0 0.897973 0.9513990000000001 0.878605 1.0000\n He He1 1.0 0.34400965999999994 0.6038880879999999 0.38809215599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1864c172-a3fb-4463-a460-3936a57691cb", "mp_id": "mp-1200885", "action_prompt": "Insert a Sm atom in the line between atoms at indices 29 and 15, and the inserted atom must be 2.30 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16C28\n_chemical_formula_sum \"Y16 C28\"\n_cell_length_a 3.705523\n_cell_length_b 12.60303057\n_cell_length_c 13.70947855\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.72964334\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.3061625599999998 0.51507482 0.60767002 1.0000\n Y Y2 1.0 0.80616256 0.9849251799999998 0.10767002 1.0000\n Y Y3 1.0 0.6938374399999997 0.48492518 0.39232998 1.0000\n Y Y4 1.0 0.19383744 0.01507482 0.89232998 1.0000\n Y Y5 1.0 0.75745728 0.53918045 0.88145212 1.0000\n Y Y6 1.0 0.25745727999999996 0.9608195499999999 0.38145212000000006 1.0000\n Y Y7 1.0 0.24254272000000002 0.46081955 0.11854788 1.0000\n Y Y8 1.0 0.74254272 0.03918045 0.61854788 1.0000\n Y Y9 1.0 0.8421276999999999 0.30435567 0.71060442 1.0000\n Y Y10 1.0 0.3421276999999998 0.19564433 0.21060442 1.0000\n Y Y11 1.0 0.1578722999999999 0.69564433 0.28939558 1.0000\n Y Y12 1.0 0.6578722999999996 0.8043556699999999 0.78939558 1.0000\n Y Y13 1.0 0.22831320999999993 0.26277757 0.49263838000000004 1.0000\n Y Y14 1.0 0.72831321 0.23722243 0.99263838 1.0000\n Y Y15 1.0 0.7716867899999996 0.7372224299999999 0.50736162 1.0000\n Y Y16 1.0 0.27168679 0.76277757 0.00736162 1.0000\n C C1 1.0 0.6571220699999997 0.14075985 0.82482584 1.0000\n C C2 1.0 0.15712206999999992 0.35924015 0.32482584 1.0000\n C C3 1.0 0.34287792999999983 0.85924015 0.17517416 1.0000\n C C4 1.0 0.8428779299999993 0.64075985 0.67517416 1.0000\n C C5 1.0 0.19760756 0.3897740699999999 0.95193939 1.0000\n C C6 1.0 0.6976075599999997 0.11022593 0.45193939 1.0000\n C C7 1.0 0.8023924399999998 0.61022593 0.04806061 1.0000\n C C8 1.0 0.30239244 0.88977407 0.54806061 1.0000\n C C9 1.0 0.36011345999999983 0.41670824000000006 0.77134404 1.0000\n C C10 1.0 0.8601134599999997 0.08329276 0.27134404 1.0000\n C C11 1.0 0.6398865399999999 0.58329276 0.22865596 1.0000\n C C12 1.0 0.13988654 0.91670724 0.72865596 1.0000\n C C13 1.0 0.2763776399999998 0.17102910999999998 0.65248649 1.0000\n C C14 1.0 0.77637764 0.32897089 0.15248649 1.0000\n C C15 1.0 0.7236223599999999 0.82897089 0.34751351 1.0000\n C C16 1.0 0.2236223599999999 0.6710291099999999 0.84751351 1.0000\n C C17 1.0 0.27491823 0.39573376 0.86054507 1.0000\n C C18 1.0 0.7749192299999996 0.10426624 0.36054507 1.0000\n C C19 1.0 0.7250807699999998 0.60426624 0.13945493 1.0000\n C C20 1.0 0.22508076999999999 0.89573376 0.63945493 1.0000\n C C21 1.0 0.43922842999999984 0.15157887 0.74343234 1.0000\n C C22 1.0 0.9392284299999999 0.34842113 0.24343234 1.0000\n C C23 1.0 0.5607715699999997 0.84842113 0.25656766 1.0000\n C C24 1.0 0.06077156999999993 0.65157887 0.75656766 1.0000\n C C25 1.0 0.24132177 0.61672427 0.44988316 1.0000\n C C26 1.0 0.7413217699999997 0.88327573 0.94988316 1.0000\n C C27 1.0 0.75867823 0.3832757299999999 0.55011684 1.0000\n C C28 1.0 0.25867822999999995 0.11672427000000002 0.05011684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16C28Sm\n_chemical_formula_sum \"Y16 C28 Sm1\"\n_cell_length_a 3.705523\n_cell_length_b 12.60303057\n_cell_length_c 13.70947855\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.72964334\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.3061625599999998 0.51507482 0.60767002 1.0000\n Y Y2 1.0 0.80616256 0.9849251799999998 0.10767002 1.0000\n Y Y3 1.0 0.6938374399999997 0.48492518 0.39232998 1.0000\n Y Y4 1.0 0.19383744 0.01507482 0.89232998 1.0000\n Y Y5 1.0 0.75745728 0.53918045 0.88145212 1.0000\n Y Y6 1.0 0.25745727999999996 0.9608195499999999 0.38145212000000006 1.0000\n Y Y7 1.0 0.24254272000000002 0.46081955 0.11854788 1.0000\n Y Y8 1.0 0.74254272 0.03918045 0.61854788 1.0000\n Y Y9 1.0 0.8421276999999999 0.30435567 0.71060442 1.0000\n Y Y10 1.0 0.3421276999999998 0.19564433 0.21060442 1.0000\n Y Y11 1.0 0.1578722999999999 0.69564433 0.28939558 1.0000\n Y Y12 1.0 0.6578722999999996 0.8043556699999999 0.78939558 1.0000\n Y Y13 1.0 0.22831320999999993 0.26277757 0.49263838000000004 1.0000\n Y Y14 1.0 0.72831321 0.23722243 0.99263838 1.0000\n Y Y15 1.0 0.7716867899999996 0.7372224299999999 0.50736162 1.0000\n Y Y16 1.0 0.27168679 0.76277757 0.00736162 1.0000\n C C1 1.0 0.6571220699999997 0.14075985 0.82482584 1.0000\n C C2 1.0 0.15712206999999992 0.35924015 0.32482584 1.0000\n C C3 1.0 0.34287792999999983 0.85924015 0.17517416 1.0000\n C C4 1.0 0.8428779299999993 0.64075985 0.67517416 1.0000\n C C5 1.0 0.19760756 0.3897740699999999 0.95193939 1.0000\n C C6 1.0 0.6976075599999997 0.11022593 0.45193939 1.0000\n C C7 1.0 0.8023924399999998 0.61022593 0.04806061 1.0000\n C C8 1.0 0.30239244 0.88977407 0.54806061 1.0000\n C C9 1.0 0.36011345999999983 0.41670824000000006 0.77134404 1.0000\n C C10 1.0 0.8601134599999997 0.08329276 0.27134404 1.0000\n C C11 1.0 0.6398865399999999 0.58329276 0.22865596 1.0000\n C C12 1.0 0.13988654 0.91670724 0.72865596 1.0000\n C C13 1.0 0.2763776399999998 0.17102910999999998 0.65248649 1.0000\n C C14 1.0 0.77637764 0.32897089 0.15248649 1.0000\n C C15 1.0 0.7236223599999999 0.82897089 0.34751351 1.0000\n C C16 1.0 0.2236223599999999 0.6710291099999999 0.84751351 1.0000\n C C17 1.0 0.27491823 0.39573376 0.86054507 1.0000\n C C18 1.0 0.7749192299999996 0.10426624 0.36054507 1.0000\n C C19 1.0 0.7250807699999998 0.60426624 0.13945493 1.0000\n C C20 1.0 0.22508076999999999 0.89573376 0.63945493 1.0000\n C C21 1.0 0.43922842999999984 0.15157887 0.74343234 1.0000\n C C22 1.0 0.9392284299999999 0.34842113 0.24343234 1.0000\n C C23 1.0 0.5607715699999997 0.84842113 0.25656766 1.0000\n C C24 1.0 0.06077156999999993 0.65157887 0.75656766 1.0000\n C C25 1.0 0.24132177 0.61672427 0.44988316 1.0000\n C C26 1.0 0.7413217699999997 0.88327573 0.94988316 1.0000\n C C27 1.0 0.75867823 0.3832757299999999 0.55011684 1.0000\n C C28 1.0 0.25867822999999995 0.11672427000000002 0.05011684 1.0000\n Sm Sm1 1.0 0.5840904261499998 0.49425123508 0.09719391453000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2260cdb6-87cb-4b27-9697-7f38f4aab979", "mp_id": "mp-1201604", "action_prompt": "Insert a Os atom in the line between atoms at indices 48 and 55, and the inserted atom must be 3.43 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd16B8O32\n_chemical_formula_sum \"Cd16 B8 O32\"\n_cell_length_a 10.00194764\n_cell_length_b 10.00194764\n_cell_length_c 10.00194764\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.04540000000000001 0.4546 0.04539999999999998 1.0000\n Cd Cd2 1.0 0.45460000000000006 0.04539999999999999 0.4546 1.0000\n Cd Cd3 1.0 0.20460000000000003 0.7954 0.2046 1.0000\n Cd Cd4 1.0 0.7954 0.20460000000000006 0.7954 1.0000\n Cd Cd5 1.0 0.045399999999999996 0.04539999999999999 0.4546 1.0000\n Cd Cd6 1.0 0.45460000000000006 0.4546 0.04539999999999998 1.0000\n Cd Cd7 1.0 0.2046 0.20460000000000006 0.7954 1.0000\n Cd Cd8 1.0 0.7954 0.7954 0.2046 1.0000\n Cd Cd9 1.0 0.45460000000000006 0.0454 0.04539999999999998 1.0000\n Cd Cd10 1.0 0.04540000000000001 0.45459999999999995 0.4546 1.0000\n Cd Cd11 1.0 0.7954 0.2046000000000001 0.2046 1.0000\n Cd Cd12 1.0 0.2046000000000001 0.7953999999999999 0.7954 1.0000\n Cd Cd13 1.0 0.12499999999999999 0.6250000000000001 0.625 1.0000\n Cd Cd14 1.0 0.625 0.125 0.625 1.0000\n Cd Cd15 1.0 0.6249999999999999 0.6250000000000001 0.125 1.0000\n Cd Cd16 1.0 0.6249999999999999 0.6250000000000001 0.625 1.0000\n B B1 1.0 0.442688 0.8524369999999999 0.852437 1.0000\n B B2 1.0 0.852437 0.44268799999999997 0.852437 1.0000\n B B3 1.0 0.852437 0.852437 0.442688 1.0000\n B B4 1.0 0.8524369999999999 0.8524369999999999 0.852437 1.0000\n B B5 1.0 0.8073120000000001 0.39756299999999994 0.397563 1.0000\n B B6 1.0 0.39756300000000006 0.807312 0.397563 1.0000\n B B7 1.0 0.39756300000000033 0.3975630000000001 0.8073119999999998 1.0000\n B B8 1.0 0.39756300000000006 0.39756299999999994 0.397563 1.0000\n O O1 1.0 0.9948790000000001 0.7174560000000003 0.8474249999999997 1.0000\n O O2 1.0 0.717456 0.994879 0.440241 1.0000\n O O3 1.0 0.847425 0.4402410000000001 0.9948789999999998 1.0000\n O O4 1.0 0.4402410000000001 0.8474249999999999 0.717456 1.0000\n O O5 1.0 0.255121 0.532544 0.40257499999999985 1.0000\n O O6 1.0 0.532544 0.25512100000000004 0.809759 1.0000\n O O7 1.0 0.4025750000000001 0.809759 0.255121 1.0000\n O O8 1.0 0.8097589999999998 0.402575 0.532544 1.0000\n O O9 1.0 0.847425 0.994879 0.717456 1.0000\n O O10 1.0 0.44024099999999994 0.7174560000000002 0.9948789999999998 1.0000\n O O11 1.0 0.9948789999999991 0.8474250000000001 0.440241 1.0000\n O O12 1.0 0.717456 0.44024100000000016 0.8474249999999997 1.0000\n O O13 1.0 0.402575 0.25512100000000004 0.532544 1.0000\n O O14 1.0 0.809759 0.532544 0.255121 1.0000\n O O15 1.0 0.25512099999999993 0.402575 0.809759 1.0000\n O O16 1.0 0.532544 0.8097590000000001 0.40257499999999985 1.0000\n O O17 1.0 0.7174559999999999 0.8474250000000001 0.9948789999999998 1.0000\n O O18 1.0 0.994879 0.4402410000000002 0.717456 1.0000\n O O19 1.0 0.440241 0.994879 0.8474249999999997 1.0000\n O O20 1.0 0.8474249999999994 0.7174560000000005 0.440241 1.0000\n O O21 1.0 0.532544 0.402575 0.255121 1.0000\n O O22 1.0 0.25512099999999993 0.809759 0.532544 1.0000\n O O23 1.0 0.809759 0.2551210000000001 0.40257499999999985 1.0000\n O O24 1.0 0.402575 0.532544 0.809759 1.0000\n O O25 1.0 0.5320150000000001 0.15599500000000002 0.15599499999999994 1.0000\n O O26 1.0 0.15599499999999997 0.532015 0.15599499999999994 1.0000\n O O27 1.0 0.155995 0.155995 0.532015 1.0000\n O O28 1.0 0.155995 0.15599500000000002 0.15599499999999994 1.0000\n O O29 1.0 0.717985 0.09400500000000003 0.09400499999999996 1.0000\n O O30 1.0 0.09400500000000005 0.717985 0.09400499999999996 1.0000\n O O31 1.0 0.09400500000000012 0.09400500000000013 0.7179849999999997 1.0000\n O O32 1.0 0.09400499999999998 0.09400500000000003 0.09400499999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd16B8O32Os\n_chemical_formula_sum \"Cd16 B8 O32 Os1\"\n_cell_length_a 10.00194764\n_cell_length_b 10.00194764\n_cell_length_c 10.00194764\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.04540000000000001 0.4546 0.04539999999999998 1.0000\n Cd Cd2 1.0 0.45460000000000006 0.04539999999999999 0.4546 1.0000\n Cd Cd3 1.0 0.20460000000000003 0.7954 0.2046 1.0000\n Cd Cd4 1.0 0.7954 0.20460000000000006 0.7954 1.0000\n Cd Cd5 1.0 0.045399999999999996 0.04539999999999999 0.4546 1.0000\n Cd Cd6 1.0 0.45460000000000006 0.4546 0.04539999999999998 1.0000\n Cd Cd7 1.0 0.2046 0.20460000000000006 0.7954 1.0000\n Cd Cd8 1.0 0.7954 0.7954 0.2046 1.0000\n Cd Cd9 1.0 0.45460000000000006 0.0454 0.04539999999999998 1.0000\n Cd Cd10 1.0 0.04540000000000001 0.45459999999999995 0.4546 1.0000\n Cd Cd11 1.0 0.7954 0.2046000000000001 0.2046 1.0000\n Cd Cd12 1.0 0.2046000000000001 0.7953999999999999 0.7954 1.0000\n Cd Cd13 1.0 0.12499999999999999 0.6250000000000001 0.625 1.0000\n Cd Cd14 1.0 0.625 0.125 0.625 1.0000\n Cd Cd15 1.0 0.6249999999999999 0.6250000000000001 0.125 1.0000\n Cd Cd16 1.0 0.6249999999999999 0.6250000000000001 0.625 1.0000\n B B1 1.0 0.442688 0.8524369999999999 0.852437 1.0000\n B B2 1.0 0.852437 0.44268799999999997 0.852437 1.0000\n B B3 1.0 0.852437 0.852437 0.442688 1.0000\n B B4 1.0 0.8524369999999999 0.8524369999999999 0.852437 1.0000\n B B5 1.0 0.8073120000000001 0.39756299999999994 0.397563 1.0000\n B B6 1.0 0.39756300000000006 0.807312 0.397563 1.0000\n B B7 1.0 0.39756300000000033 0.3975630000000001 0.8073119999999998 1.0000\n B B8 1.0 0.39756300000000006 0.39756299999999994 0.397563 1.0000\n O O1 1.0 0.9948790000000001 0.7174560000000003 0.8474249999999997 1.0000\n O O2 1.0 0.717456 0.994879 0.440241 1.0000\n O O3 1.0 0.847425 0.4402410000000001 0.9948789999999998 1.0000\n O O4 1.0 0.4402410000000001 0.8474249999999999 0.717456 1.0000\n O O5 1.0 0.255121 0.532544 0.40257499999999985 1.0000\n O O6 1.0 0.532544 0.25512100000000004 0.809759 1.0000\n O O7 1.0 0.4025750000000001 0.809759 0.255121 1.0000\n O O8 1.0 0.8097589999999998 0.402575 0.532544 1.0000\n O O9 1.0 0.847425 0.994879 0.717456 1.0000\n O O10 1.0 0.44024099999999994 0.7174560000000002 0.9948789999999998 1.0000\n O O11 1.0 0.9948789999999991 0.8474250000000001 0.440241 1.0000\n O O12 1.0 0.717456 0.44024100000000016 0.8474249999999997 1.0000\n O O13 1.0 0.402575 0.25512100000000004 0.532544 1.0000\n O O14 1.0 0.809759 0.532544 0.255121 1.0000\n O O15 1.0 0.25512099999999993 0.402575 0.809759 1.0000\n O O16 1.0 0.532544 0.8097590000000001 0.40257499999999985 1.0000\n O O17 1.0 0.7174559999999999 0.8474250000000001 0.9948789999999998 1.0000\n O O18 1.0 0.994879 0.4402410000000002 0.717456 1.0000\n O O19 1.0 0.440241 0.994879 0.8474249999999997 1.0000\n O O20 1.0 0.8474249999999994 0.7174560000000005 0.440241 1.0000\n O O21 1.0 0.532544 0.402575 0.255121 1.0000\n O O22 1.0 0.25512099999999993 0.809759 0.532544 1.0000\n O O23 1.0 0.809759 0.2551210000000001 0.40257499999999985 1.0000\n O O24 1.0 0.402575 0.532544 0.809759 1.0000\n O O25 1.0 0.5320150000000001 0.15599500000000002 0.15599499999999994 1.0000\n O O26 1.0 0.15599499999999997 0.532015 0.15599499999999994 1.0000\n O O27 1.0 0.155995 0.155995 0.532015 1.0000\n O O28 1.0 0.155995 0.15599500000000002 0.15599499999999994 1.0000\n O O29 1.0 0.717985 0.09400500000000003 0.09400499999999996 1.0000\n O O30 1.0 0.09400500000000005 0.717985 0.09400499999999996 1.0000\n O O31 1.0 0.09400500000000012 0.09400500000000013 0.7179849999999997 1.0000\n O O32 1.0 0.09400499999999998 0.09400500000000003 0.09400499999999996 1.0000\n Os Os1 1.0 0.23592024000000006 0.11408976000000003 0.11408975999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94b21565-577b-426e-8f6f-d46e81138e60", "mp_id": "mp-764512", "action_prompt": "Insert a Te atom in the line between atoms at indices 7 and 29, and the inserted atom must be 5.03 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Fe8B8O24\n_chemical_formula_sum \"Li5 Fe8 B8 O24\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Fe8B8O24Te\n_chemical_formula_sum \"Li5 Fe8 B8 O24 Te1\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n Te Te1 1.0 0.7111032909999999 0.7340720779999999 0.761298336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f15c166-1db0-44a9-bf5b-7bc276579dfe", "mp_id": "mp-29057", "action_prompt": "Insert a Ge atom in the line between atoms at indices 9 and 1, and the inserted atom must be 3.64 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb3SBr7\n_chemical_formula_sum \"Nb3 S1 Br7\"\n_cell_length_a 7.17997263\n_cell_length_b 7.17997254\n_cell_length_c 6.54616994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.60236407 0.80118154 0.22319273 1.0000\n Nb Nb2 1.0 0.19881846 0.39763593 0.22319273 1.0000\n Nb Nb3 1.0 0.19881846 0.80118154 0.22319273 1.0000\n S S1 1.0 0.333333 0.666667 0.48734174 1.0000\n Br Br1 1.0 0.99681891 0.49840945 0.96289035 1.0000\n Br Br2 1.0 0.50159055 0.00318109 0.96289035 1.0000\n Br Br3 1.0 0.0 0.0 0.00807452 1.0000\n Br Br4 1.0 0.33611509 0.16805804 0.44374518 1.0000\n Br Br5 1.0 0.83194196 0.16805804 0.44374518 1.0000\n Br Br6 1.0 0.83194196 0.66388491 0.44374518 1.0000\n Br Br7 1.0 0.50159055 0.49840945 0.96289035 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb3SBr7Ge\n_chemical_formula_sum \"Nb3 S1 Br7 Ge1\"\n_cell_length_a 7.17997263\n_cell_length_b 7.17997254\n_cell_length_c 6.54616994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.60236407 0.80118154 0.22319273 1.0000\n Nb Nb2 1.0 0.19881846 0.39763593 0.22319273 1.0000\n Nb Nb3 1.0 0.19881846 0.80118154 0.22319273 1.0000\n S S1 1.0 0.333333 0.666667 0.48734174 1.0000\n Br Br1 1.0 0.99681891 0.49840945 0.96289035 1.0000\n Br Br2 1.0 0.50159055 0.00318109 0.96289035 1.0000\n Br Br3 1.0 0.0 0.0 0.00807452 1.0000\n Br Br4 1.0 0.33611509 0.16805804 0.44374518 1.0000\n Br Br5 1.0 0.83194196 0.16805804 0.44374518 1.0000\n Br Br6 1.0 0.83194196 0.66388491 0.44374518 1.0000\n Br Br7 1.0 0.50159055 0.49840945 0.96289035 1.0000\n Ge Ge1 1.0 0.284923256 0.43384579128 0.25318786320000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9adc510-14b7-4c08-8850-df55a5c017b1", "mp_id": "mp-1228133", "action_prompt": "Insert a Nb atom in the line between atoms at indices 4 and 10, and the inserted atom must be 0.56 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3Lu2MoO9\n_chemical_formula_sum \"Ba3 Lu2 Mo1 O9\"\n_cell_length_a 5.94778682\n_cell_length_b 5.94778682\n_cell_length_c 7.28242392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000179000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.82038736 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.17961264 1.0000\n Lu Lu1 1.0 0.666667 0.333333 0.33513239 1.0000\n Lu Lu2 1.0 0.333333 0.666667 0.66486761 1.0000\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.69223041 0.84611521 0.8487542 1.0000\n O O2 1.0 0.3077695899999999 0.15388479 0.1512458000000001 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O5 1.0 0.15388478999999997 0.30776959 0.8487542 1.0000\n O O6 1.0 0.84611521 0.69223041 0.1512458000000001 1.0000\n O O7 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O8 1.0 0.15388478999999997 0.84611521 0.8487542 1.0000\n O O9 1.0 0.84611521 0.15388479 0.1512458000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3Lu2MoO9Nb\n_chemical_formula_sum \"Ba3 Lu2 Mo1 O9 Nb1\"\n_cell_length_a 5.94778682\n_cell_length_b 5.94778682\n_cell_length_c 7.28242392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000179000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.82038736 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.17961264 1.0000\n Lu Lu1 1.0 0.666667 0.333333 0.33513239 1.0000\n Lu Lu2 1.0 0.333333 0.666667 0.66486761 1.0000\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.69223041 0.84611521 0.8487542 1.0000\n O O2 1.0 0.3077695899999999 0.15388479 0.1512458000000001 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O5 1.0 0.15388478999999997 0.30776959 0.8487542 1.0000\n O O6 1.0 0.84611521 0.69223041 0.1512458000000001 1.0000\n O O7 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O8 1.0 0.15388478999999997 0.84611521 0.8487542 1.0000\n O O9 1.0 0.84611521 0.15388479 0.1512458000000001 1.0000\n Nb Nb1 1.0 0.28936818854999996 0.57873713455 0.70991982455 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49b3aa3e-cb63-4b7c-81fd-821705e74671", "mp_id": "mp-754693", "action_prompt": "Insert a Ts atom in the line between atoms at indices 15 and 3, and the inserted atom must be 1.02 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Bi6O12\n_chemical_formula_sum \"Lu2 Bi6 O12\"\n_cell_length_a 6.96675965\n_cell_length_b 6.966759650000001\n_cell_length_c 6.966759500000001\n_cell_angle_alpha 93.17896997\n_cell_angle_beta 93.17896997\n_cell_angle_gamma 93.17895705000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n Lu Lu2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.554107 0.07149299999999999 0.25063699999999994 1.0000\n Bi Bi2 1.0 0.071493 0.250637 0.554107 1.0000\n Bi Bi3 1.0 0.749363 0.44589299999999993 0.928507 1.0000\n Bi Bi4 1.0 0.250637 0.554107 0.071493 1.0000\n Bi Bi5 1.0 0.928507 0.749363 0.4458929999999998 1.0000\n Bi Bi6 1.0 0.445893 0.928507 0.749363 1.0000\n O O1 1.0 0.695581 0.06656600000000001 0.928397 1.0000\n O O2 1.0 0.933434 0.071603 0.3044189999999999 1.0000\n O O3 1.0 0.402493 0.19395399999999996 0.528483 1.0000\n O O4 1.0 0.07160299999999997 0.3044189999999999 0.9334339999999997 1.0000\n O O5 1.0 0.5284829999999999 0.402493 0.1939539999999999 1.0000\n O O6 1.0 0.8060459999999999 0.47151699999999985 0.597507 1.0000\n O O7 1.0 0.193954 0.528483 0.402493 1.0000\n O O8 1.0 0.471517 0.597507 0.8060459999999999 1.0000\n O O9 1.0 0.928397 0.6955809999999998 0.066566 1.0000\n O O10 1.0 0.597507 0.806046 0.47151699999999996 1.0000\n O O11 1.0 0.06656599999999996 0.928397 0.695581 1.0000\n O O12 1.0 0.304419 0.933434 0.071603 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Bi6O12Ts\n_chemical_formula_sum \"Lu2 Bi6 O12 Ts1\"\n_cell_length_a 6.96675965\n_cell_length_b 6.966759650000001\n_cell_length_c 6.966759500000001\n_cell_angle_alpha 93.17896997\n_cell_angle_beta 93.17896997\n_cell_angle_gamma 93.17895705000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n Lu Lu2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.554107 0.07149299999999999 0.25063699999999994 1.0000\n Bi Bi2 1.0 0.071493 0.250637 0.554107 1.0000\n Bi Bi3 1.0 0.749363 0.44589299999999993 0.928507 1.0000\n Bi Bi4 1.0 0.250637 0.554107 0.071493 1.0000\n Bi Bi5 1.0 0.928507 0.749363 0.4458929999999998 1.0000\n Bi Bi6 1.0 0.445893 0.928507 0.749363 1.0000\n O O1 1.0 0.695581 0.06656600000000001 0.928397 1.0000\n O O2 1.0 0.933434 0.071603 0.3044189999999999 1.0000\n O O3 1.0 0.402493 0.19395399999999996 0.528483 1.0000\n O O4 1.0 0.07160299999999997 0.3044189999999999 0.9334339999999997 1.0000\n O O5 1.0 0.5284829999999999 0.402493 0.1939539999999999 1.0000\n O O6 1.0 0.8060459999999999 0.47151699999999985 0.597507 1.0000\n O O7 1.0 0.193954 0.528483 0.402493 1.0000\n O O8 1.0 0.471517 0.597507 0.8060459999999999 1.0000\n O O9 1.0 0.928397 0.6955809999999998 0.066566 1.0000\n O O10 1.0 0.597507 0.806046 0.47151699999999996 1.0000\n O O11 1.0 0.06656599999999996 0.928397 0.695581 1.0000\n O O12 1.0 0.304419 0.933434 0.071603 1.0000\n Ts Ts1 1.0 0.365910664 0.50593332 0.739534104 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10b7a239-9615-4d5a-bdf7-c0134f2832ad", "mp_id": "mp-1192677", "action_prompt": "Insert a Mn atom in the line between atoms at indices 0 and 14, and the inserted atom must be 1.43 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13Mn\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13 Mn1\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n Mn Mn1 1.0 0.6994128640000001 0.18076329400000005 0.6191502159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57857b4e-7b72-4217-a5df-ee80d9f0ebbb", "mp_id": "mp-2216729", "action_prompt": "Insert a Pd atom in the line between atoms at indices 11 and 4, and the inserted atom must be 9.78 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6H4O14\n_chemical_formula_sum \"Ti6 H4 O14\"\n_cell_length_a 8.43990617\n_cell_length_b 8.38281178\n_cell_length_c 9.45617311\n_cell_angle_alpha 79.47027434\n_cell_angle_beta 100.46037404\n_cell_angle_gamma 154.07255096000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.79338128 0.21996953000000002 0.79431292 1.0000\n Ti Ti2 1.0 0.22628367000000033 0.7988179000000003 0.21122476 1.0000\n Ti Ti3 1.0 0.83076848 0.17850743 0.4849081 1.0000\n Ti Ti4 1.0 0.18796454000000004 0.83878721 0.52044379 1.0000\n Ti Ti5 1.0 0.86381148 0.14517854000000002 0.18074016000000004 1.0000\n Ti Ti6 1.0 0.1593183000000001 0.8787414000000001 0.82465694 1.0000\n H H1 1.0 0.7429886300000004 0.7468301800000003 0.09812601000000001 1.0000\n H H2 1.0 0.01648481000000035 0.9383065300000003 0.23357585000000003 1.0000\n H H3 1.0 0.09257171000000008 0.09379446000000008 0.9365404 1.0000\n H H4 1.0 0.99483392 0.06759981 0.7670353 1.0000\n O O1 1.0 0.8495597400000003 0.15411428 0.96680117 1.0000\n O O2 1.0 0.16781790000000027 0.8608917800000003 0.03839347 1.0000\n O O3 1.0 0.8762515700000002 0.13342621000000007 0.67702502 1.0000\n O O4 1.0 0.1443747700000003 0.8868368000000003 0.32657729 1.0000\n O O5 1.0 0.913585 0.09969526000000005 0.37516368 1.0000\n O O6 1.0 0.10847636000000029 0.9206987400000003 0.62858092 1.0000\n O O7 1.0 0.9411203900000005 0.9656425600000004 0.15336134 1.0000\n O O8 1.0 0.06249513000000003 0.030752790000000006 0.84409403 1.0000\n O O9 1.0 0.6841072400000002 0.34625826000000015 0.83784211 1.0000\n O O10 1.0 0.33638950000000006 0.6701316400000003 0.16689549000000004 1.0000\n O O11 1.0 0.72073694 0.3022451 0.54737343 1.0000\n O O12 1.0 0.2982077699999998 0.71601787 0.45530525000000005 1.0000\n O O13 1.0 0.7578706800000001 0.26075445000000014 0.24341741000000003 1.0000\n O O14 1.0 0.2619541900000002 0.7572012900000002 0.76070016 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6H4O14Pd\n_chemical_formula_sum \"Ti6 H4 O14 Pd1\"\n_cell_length_a 8.43990617\n_cell_length_b 8.38281178\n_cell_length_c 9.45617311\n_cell_angle_alpha 79.47027434\n_cell_angle_beta 100.46037404\n_cell_angle_gamma 154.07255096000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.79338128 0.21996953000000002 0.79431292 1.0000\n Ti Ti2 1.0 0.22628367000000033 0.7988179000000003 0.21122476 1.0000\n Ti Ti3 1.0 0.83076848 0.17850743 0.4849081 1.0000\n Ti Ti4 1.0 0.18796454000000004 0.83878721 0.52044379 1.0000\n Ti Ti5 1.0 0.86381148 0.14517854000000002 0.18074016000000004 1.0000\n Ti Ti6 1.0 0.1593183000000001 0.8787414000000001 0.82465694 1.0000\n H H1 1.0 0.7429886300000004 0.7468301800000003 0.09812601000000001 1.0000\n H H2 1.0 0.01648481000000035 0.9383065300000003 0.23357585000000003 1.0000\n H H3 1.0 0.09257171000000008 0.09379446000000008 0.9365404 1.0000\n H H4 1.0 0.99483392 0.06759981 0.7670353 1.0000\n O O1 1.0 0.8495597400000003 0.15411428 0.96680117 1.0000\n O O2 1.0 0.16781790000000027 0.8608917800000003 0.03839347 1.0000\n O O3 1.0 0.8762515700000002 0.13342621000000007 0.67702502 1.0000\n O O4 1.0 0.1443747700000003 0.8868368000000003 0.32657729 1.0000\n O O5 1.0 0.913585 0.09969526000000005 0.37516368 1.0000\n O O6 1.0 0.10847636000000029 0.9206987400000003 0.62858092 1.0000\n O O7 1.0 0.9411203900000005 0.9656425600000004 0.15336134 1.0000\n O O8 1.0 0.06249513000000003 0.030752790000000006 0.84409403 1.0000\n O O9 1.0 0.6841072400000002 0.34625826000000015 0.83784211 1.0000\n O O10 1.0 0.33638950000000006 0.6701316400000003 0.16689549000000004 1.0000\n O O11 1.0 0.72073694 0.3022451 0.54737343 1.0000\n O O12 1.0 0.2982077699999998 0.71601787 0.45530525000000005 1.0000\n O O13 1.0 0.7578706800000001 0.26075445000000014 0.24341741000000003 1.0000\n O O14 1.0 0.2619541900000002 0.7572012900000002 0.76070016 1.0000\n Pd Pd1 1.0 0.7649803916400002 0.24680982008000005 0.16052693002000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c56c1e8e-e246-423f-ba87-f0ffa256bbf2", "mp_id": "mp-1195074", "action_prompt": "Insert a Np atom in the line between atoms at indices 6 and 12, and the inserted atom must be 7.46 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Pb4S20\n_chemical_formula_sum \"U8 Pb4 S20\"\n_cell_length_a 7.5826125\n_cell_length_b 8.32006419\n_cell_length_c 11.79754383\n_cell_angle_alpha 89.70337174\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.015690810000000006 0.49777149 0.32081906 1.0000\n U U2 1.0 0.51569081 0.50222851 0.17918093999999998 1.0000\n U U3 1.0 0.9843091900000003 0.50222851 0.67918094 1.0000\n U U4 1.0 0.48430919000000017 0.49777149 0.82081906 1.0000\n U U5 1.0 0.07745217 0.74511148 0.00705042 1.0000\n U U6 1.0 0.5774521700000004 0.25488852 0.49294958 1.0000\n U U7 1.0 0.92254783 0.25488852 0.9929495799999999 1.0000\n U U8 1.0 0.4225478300000002 0.74511148 0.50705042 1.0000\n Pb Pb1 1.0 0.9946069100000002 0.97579073 0.31870245 1.0000\n Pb Pb2 1.0 0.4946069100000002 0.02420927 0.18129755 1.0000\n Pb Pb3 1.0 0.00539309 0.024209269999999998 0.68129755 1.0000\n Pb Pb4 1.0 0.50539309 0.97579073 0.81870245 1.0000\n S S1 1.0 0.1578583 0.45429769999999986 0.09970989 1.0000\n S S2 1.0 0.6578583 0.5457023 0.40029010999999987 1.0000\n S S3 1.0 0.8421417000000003 0.5457023 0.90029011 1.0000\n S S4 1.0 0.3421417 0.45429769999999986 0.59970989 1.0000\n S S5 1.0 0.45577688 0.71378812 0.99964611 1.0000\n S S6 1.0 0.9557768800000004 0.28621188 0.50035389 1.0000\n S S7 1.0 0.54422312 0.28621188 0.00035389 1.0000\n S S8 1.0 0.04422312 0.71378812 0.49964611 1.0000\n S S9 1.0 0.34032761 0.27859375 0.31457063 1.0000\n S S10 1.0 0.84032761 0.7214062499999997 0.18542937 1.0000\n S S11 1.0 0.6596723900000003 0.7214062499999997 0.6854293699999999 1.0000\n S S12 1.0 0.15967239 0.27859375 0.8145706299999997 1.0000\n S S13 1.0 0.6566631000000004 0.96371559 0.41248691 1.0000\n S S14 1.0 0.15666310000000008 0.03628441 0.08751308999999997 1.0000\n S S15 1.0 0.3433369000000001 0.03628441 0.58751309 1.0000\n S S16 1.0 0.8433369 0.96371559 0.9124869099999998 1.0000\n S S17 1.0 0.3016613000000002 0.72726746 0.28212271999999994 1.0000\n S S18 1.0 0.8016613000000004 0.27273254 0.21787728 1.0000\n S S19 1.0 0.6983387 0.27273254 0.71787728 1.0000\n S S20 1.0 0.1983387 0.72726746 0.78212272 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Pb4S20Np\n_chemical_formula_sum \"U8 Pb4 S20 Np1\"\n_cell_length_a 7.5826125\n_cell_length_b 8.32006419\n_cell_length_c 11.79754383\n_cell_angle_alpha 89.70337174\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.015690810000000006 0.49777149 0.32081906 1.0000\n U U2 1.0 0.51569081 0.50222851 0.17918093999999998 1.0000\n U U3 1.0 0.9843091900000003 0.50222851 0.67918094 1.0000\n U U4 1.0 0.48430919000000017 0.49777149 0.82081906 1.0000\n U U5 1.0 0.07745217 0.74511148 0.00705042 1.0000\n U U6 1.0 0.5774521700000004 0.25488852 0.49294958 1.0000\n U U7 1.0 0.92254783 0.25488852 0.9929495799999999 1.0000\n U U8 1.0 0.4225478300000002 0.74511148 0.50705042 1.0000\n Pb Pb1 1.0 0.9946069100000002 0.97579073 0.31870245 1.0000\n Pb Pb2 1.0 0.4946069100000002 0.02420927 0.18129755 1.0000\n Pb Pb3 1.0 0.00539309 0.024209269999999998 0.68129755 1.0000\n Pb Pb4 1.0 0.50539309 0.97579073 0.81870245 1.0000\n S S1 1.0 0.1578583 0.45429769999999986 0.09970989 1.0000\n S S2 1.0 0.6578583 0.5457023 0.40029010999999987 1.0000\n S S3 1.0 0.8421417000000003 0.5457023 0.90029011 1.0000\n S S4 1.0 0.3421417 0.45429769999999986 0.59970989 1.0000\n S S5 1.0 0.45577688 0.71378812 0.99964611 1.0000\n S S6 1.0 0.9557768800000004 0.28621188 0.50035389 1.0000\n S S7 1.0 0.54422312 0.28621188 0.00035389 1.0000\n S S8 1.0 0.04422312 0.71378812 0.49964611 1.0000\n S S9 1.0 0.34032761 0.27859375 0.31457063 1.0000\n S S10 1.0 0.84032761 0.7214062499999997 0.18542937 1.0000\n S S11 1.0 0.6596723900000003 0.7214062499999997 0.6854293699999999 1.0000\n S S12 1.0 0.15967239 0.27859375 0.8145706299999997 1.0000\n S S13 1.0 0.6566631000000004 0.96371559 0.41248691 1.0000\n S S14 1.0 0.15666310000000008 0.03628441 0.08751308999999997 1.0000\n S S15 1.0 0.3433369000000001 0.03628441 0.58751309 1.0000\n S S16 1.0 0.8433369 0.96371559 0.9124869099999998 1.0000\n S S17 1.0 0.3016613000000002 0.72726746 0.28212271999999994 1.0000\n S S18 1.0 0.8016613000000004 0.27273254 0.21787728 1.0000\n S S19 1.0 0.6983387 0.27273254 0.71787728 1.0000\n S S20 1.0 0.1983387 0.72726746 0.78212272 1.0000\n Np Np1 1.0 0.45226376905 0.37752516569999994 0.4436071706499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd1fc537-85f8-4a14-bdbc-8e01cf9a6de2", "mp_id": "mp-1192677", "action_prompt": "Insert a Nd atom in the line between atoms at indices 7 and 0, and the inserted atom must be 2.96 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13Nd\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13 Nd1\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n Nd Nd1 1.0 0.7058256700000001 0.69707058 0.25527802999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "554a834a-1bcd-4934-9e63-d1dc79646250", "mp_id": "mp-735521", "action_prompt": "Insert a I atom in the line between atoms at indices 44 and 25, and the inserted atom must be 1.40 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4H24O12F12\n_chemical_formula_sum \"Mn4 H24 O12 F12\"\n_cell_length_a 8.45010996\n_cell_length_b 9.23911177\n_cell_length_c 6.39880545\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.80680500999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999983 1.0000\n Mn Mn4 1.0 5.255425218751385e-17 0.0 0.49999999999999983 1.0000\n H H1 1.0 0.04235016 0.25259875 0.2384060899999999 1.0000\n H H2 1.0 0.45764984 0.75259875 0.7615939099999999 1.0000\n H H3 1.0 0.9576498400000001 0.74740125 0.7615939099999999 1.0000\n H H4 1.0 0.54235016 0.24740125 0.2384060899999999 1.0000\n H H5 1.0 0.21681777 0.31631361 0.23750118999999997 1.0000\n H H6 1.0 0.28318223 0.8163136100000002 0.7624988099999997 1.0000\n H H7 1.0 0.78318223 0.68368639 0.7624988099999997 1.0000\n H H8 1.0 0.71681777 0.18368639000000003 0.23750118999999997 1.0000\n H H9 1.0 0.6393948799999999 0.39821878 0.8718194799999998 1.0000\n H H10 1.0 0.86060512 0.89821878 0.12818052 1.0000\n H H11 1.0 0.36060512 0.60178122 0.12818052 1.0000\n H H12 1.0 0.13939487999999997 0.10178122 0.8718194799999998 1.0000\n H H13 1.0 0.51947707 0.27398431 0.7549493899999999 1.0000\n H H14 1.0 0.9805229300000001 0.77398431 0.24505061 1.0000\n H H15 1.0 0.48052293 0.7260156900000002 0.24505061 1.0000\n H H16 1.0 0.019477069999999985 0.22601569 0.7549493899999999 1.0000\n H H17 1.0 0.76104778 0.4622866900000001 0.29388274 1.0000\n H H18 1.0 0.7389522199999999 0.9622856900000001 0.7061172599999996 1.0000\n H H19 1.0 0.2389522199999999 0.5377143100000003 0.7061172599999996 1.0000\n H H20 1.0 0.26104778000000006 0.03771331 0.29388274 1.0000\n H H21 1.0 0.82605728 0.42780045 0.54054228 1.0000\n H H22 1.0 0.67394272 0.9278004500000001 0.45945772 1.0000\n H H23 1.0 0.17394272 0.57219955 0.45945772 1.0000\n H H24 1.0 0.32605728 0.07219955 0.54054228 1.0000\n O O1 1.0 0.10590414 0.3128832900000001 0.1593755 1.0000\n O O2 1.0 0.39409586 0.81288329 0.8406245 1.0000\n O O3 1.0 0.89409586 0.68711671 0.8406245 1.0000\n O O4 1.0 0.60590414 0.18711671000000002 0.1593755 1.0000\n O O5 1.0 0.54470024 0.37896664 0.7601318299999998 1.0000\n O O6 1.0 0.95529976 0.87896664 0.23986816999999994 1.0000\n O O7 1.0 0.45529976 0.62103336 0.23986816999999994 1.0000\n O O8 1.0 0.04470023999999998 0.12103336000000002 0.7601318299999998 1.0000\n O O9 1.0 0.73003072 0.44864974 0.43209055999999996 1.0000\n O O10 1.0 0.76996928 0.94864974 0.56790944 1.0000\n O O11 1.0 0.26996928 0.55135026 0.56790944 1.0000\n O O12 1.0 0.23003072 0.05135026 0.43209055999999996 1.0000\n F F1 1.0 0.79967209 0.44673151 0.04353245999999999 1.0000\n F F2 1.0 0.70032791 0.9467315100000001 0.95646754 1.0000\n F F3 1.0 0.20032791000000003 0.5532684900000001 0.95646754 1.0000\n F F4 1.0 0.29967209 0.05326849 0.04353245999999999 1.0000\n F F5 1.0 0.031363229999999985 0.60852015 0.25845936999999997 1.0000\n F F6 1.0 0.46863677 0.10852015000000001 0.74154063 1.0000\n F F7 1.0 0.96863677 0.39147985 0.74154063 1.0000\n F F8 1.0 0.53136323 0.89147985 0.25845936999999997 1.0000\n F F9 1.0 0.41324712 0.34419218000000007 0.34510135 1.0000\n F F10 1.0 0.08675288 0.84419218 0.65489865 1.0000\n F F11 1.0 0.58675288 0.65580782 0.65489865 1.0000\n F F12 1.0 0.91324712 0.15580782 0.34510135 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4H24O12F12I\n_chemical_formula_sum \"Mn4 H24 O12 F12 I1\"\n_cell_length_a 8.45010996\n_cell_length_b 9.23911177\n_cell_length_c 6.39880545\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.80680500999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999983 1.0000\n Mn Mn4 1.0 5.255425218751385e-17 0.0 0.49999999999999983 1.0000\n H H1 1.0 0.04235016 0.25259875 0.2384060899999999 1.0000\n H H2 1.0 0.45764984 0.75259875 0.7615939099999999 1.0000\n H H3 1.0 0.9576498400000001 0.74740125 0.7615939099999999 1.0000\n H H4 1.0 0.54235016 0.24740125 0.2384060899999999 1.0000\n H H5 1.0 0.21681777 0.31631361 0.23750118999999997 1.0000\n H H6 1.0 0.28318223 0.8163136100000002 0.7624988099999997 1.0000\n H H7 1.0 0.78318223 0.68368639 0.7624988099999997 1.0000\n H H8 1.0 0.71681777 0.18368639000000003 0.23750118999999997 1.0000\n H H9 1.0 0.6393948799999999 0.39821878 0.8718194799999998 1.0000\n H H10 1.0 0.86060512 0.89821878 0.12818052 1.0000\n H H11 1.0 0.36060512 0.60178122 0.12818052 1.0000\n H H12 1.0 0.13939487999999997 0.10178122 0.8718194799999998 1.0000\n H H13 1.0 0.51947707 0.27398431 0.7549493899999999 1.0000\n H H14 1.0 0.9805229300000001 0.77398431 0.24505061 1.0000\n H H15 1.0 0.48052293 0.7260156900000002 0.24505061 1.0000\n H H16 1.0 0.019477069999999985 0.22601569 0.7549493899999999 1.0000\n H H17 1.0 0.76104778 0.4622866900000001 0.29388274 1.0000\n H H18 1.0 0.7389522199999999 0.9622856900000001 0.7061172599999996 1.0000\n H H19 1.0 0.2389522199999999 0.5377143100000003 0.7061172599999996 1.0000\n H H20 1.0 0.26104778000000006 0.03771331 0.29388274 1.0000\n H H21 1.0 0.82605728 0.42780045 0.54054228 1.0000\n H H22 1.0 0.67394272 0.9278004500000001 0.45945772 1.0000\n H H23 1.0 0.17394272 0.57219955 0.45945772 1.0000\n H H24 1.0 0.32605728 0.07219955 0.54054228 1.0000\n O O1 1.0 0.10590414 0.3128832900000001 0.1593755 1.0000\n O O2 1.0 0.39409586 0.81288329 0.8406245 1.0000\n O O3 1.0 0.89409586 0.68711671 0.8406245 1.0000\n O O4 1.0 0.60590414 0.18711671000000002 0.1593755 1.0000\n O O5 1.0 0.54470024 0.37896664 0.7601318299999998 1.0000\n O O6 1.0 0.95529976 0.87896664 0.23986816999999994 1.0000\n O O7 1.0 0.45529976 0.62103336 0.23986816999999994 1.0000\n O O8 1.0 0.04470023999999998 0.12103336000000002 0.7601318299999998 1.0000\n O O9 1.0 0.73003072 0.44864974 0.43209055999999996 1.0000\n O O10 1.0 0.76996928 0.94864974 0.56790944 1.0000\n O O11 1.0 0.26996928 0.55135026 0.56790944 1.0000\n O O12 1.0 0.23003072 0.05135026 0.43209055999999996 1.0000\n F F1 1.0 0.79967209 0.44673151 0.04353245999999999 1.0000\n F F2 1.0 0.70032791 0.9467315100000001 0.95646754 1.0000\n F F3 1.0 0.20032791000000003 0.5532684900000001 0.95646754 1.0000\n F F4 1.0 0.29967209 0.05326849 0.04353245999999999 1.0000\n F F5 1.0 0.031363229999999985 0.60852015 0.25845936999999997 1.0000\n F F6 1.0 0.46863677 0.10852015000000001 0.74154063 1.0000\n F F7 1.0 0.96863677 0.39147985 0.74154063 1.0000\n F F8 1.0 0.53136323 0.89147985 0.25845936999999997 1.0000\n F F9 1.0 0.41324712 0.34419218000000007 0.34510135 1.0000\n F F10 1.0 0.08675288 0.84419218 0.65489865 1.0000\n F F11 1.0 0.58675288 0.65580782 0.65489865 1.0000\n F F12 1.0 0.91324712 0.15580782 0.34510135 1.0000\n I I1 1.0 0.17851393321 0.6816353387 0.30448799214999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "233a4901-16f0-488a-ac05-69e5b4ac4c7f", "mp_id": "mp-774513", "action_prompt": "Insert a Pb atom in the line between atoms at indices 52 and 21, and the inserted atom must be 12.14 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti8Co10O36\n_chemical_formula_sum \"Li8 Ti8 Co10 O36\"\n_cell_length_a 2.887169\n_cell_length_b 8.984515\n_cell_length_c 24.75377\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.190078 0.990604 1.0000\n Li Li2 1.0 0.0 0.201183 0.19704600000000005 1.0000\n Li Li3 1.0 0.0 0.298817 0.6970460000000002 1.0000\n Li Li4 1.0 0.0 0.309922 0.490604 1.0000\n Li Li5 1.0 0.0 0.690078 0.509396 1.0000\n Li Li6 1.0 0.0 0.701183 0.302954 1.0000\n Li Li7 1.0 0.0 0.798817 0.8029540000000002 1.0000\n Li Li8 1.0 0.0 0.809922 0.009396 1.0000\n Ti Ti1 1.0 0.0 0.014464 0.10255500000000002 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.155238 0.8068420000000001 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.344762 0.30684200000000006 1.0000\n Ti Ti4 1.0 0.0 0.485536 0.6025550000000001 1.0000\n Ti Ti5 1.0 0.0 0.514464 0.39744500000000005 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.655238 0.693158 1.0000\n Ti Ti7 1.0 0.49999999999999994 0.844762 0.193158 1.0000\n Ti Ti8 1.0 0.0 0.985536 0.8974450000000002 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.0 0.005552 0.31420700000000007 1.0000\n Co Co3 1.0 0.49999999999999994 0.138145 0.5839590000000001 1.0000\n Co Co4 1.0 0.49999999999999994 0.361855 0.083959 1.0000\n Co Co5 1.0 0.0 0.494448 0.814207 1.0000\n Co Co6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Co Co7 1.0 0.0 0.505552 0.185793 1.0000\n Co Co8 1.0 0.49999999999999994 0.638145 0.9160410000000001 1.0000\n Co Co9 1.0 0.49999999999999994 0.861855 0.416041 1.0000\n Co Co10 1.0 0.0 0.9944479999999999 0.685793 1.0000\n O O1 1.0 0.0 0.9946259999999999 0.424826 1.0000\n O O2 1.0 0.0 0.005374 0.575174 1.0000\n O O3 1.0 0.49999999999999994 0.046538 0.9436340000000001 1.0000\n O O4 1.0 0.49999999999999994 0.053884 0.161649 1.0000\n O O5 1.0 0.49999999999999994 0.116086 0.660016 1.0000\n O O6 1.0 0.0 0.121757 0.755438 1.0000\n O O7 1.0 0.49999999999999994 0.142482 0.506725 1.0000\n O O8 1.0 0.49999999999999994 0.127771 0.29156 1.0000\n O O9 1.0 0.0 0.183325 0.8587410000000003 1.0000\n O O10 1.0 0.0 0.218556 0.084031 1.0000\n O O11 1.0 0.0 0.281444 0.584031 1.0000\n O O12 1.0 0.0 0.316675 0.358741 1.0000\n O O13 1.0 0.49999999999999994 0.372229 0.79156 1.0000\n O O14 1.0 0.49999999999999994 0.357518 0.006725000000000002 1.0000\n O O15 1.0 0.0 0.378243 0.255438 1.0000\n O O16 1.0 0.49999999999999994 0.383914 0.160016 1.0000\n O O17 1.0 0.49999999999999994 0.44611600000000007 0.661649 1.0000\n O O18 1.0 0.49999999999999994 0.4534619999999999 0.443634 1.0000\n O O19 1.0 0.0 0.49462600000000007 0.075174 1.0000\n O O20 1.0 0.0 0.505374 0.924826 1.0000\n O O21 1.0 0.49999999999999994 0.546538 0.556366 1.0000\n O O22 1.0 0.49999999999999994 0.553884 0.338351 1.0000\n O O23 1.0 0.49999999999999994 0.616086 0.839984 1.0000\n O O24 1.0 0.0 0.621757 0.744562 1.0000\n O O25 1.0 0.49999999999999994 0.642482 0.9932750000000001 1.0000\n O O26 1.0 0.49999999999999994 0.627771 0.20844 1.0000\n O O27 1.0 0.0 0.683325 0.641259 1.0000\n O O28 1.0 0.0 0.718556 0.415969 1.0000\n O O29 1.0 0.0 0.781444 0.9159690000000003 1.0000\n O O30 1.0 0.0 0.8166749999999999 0.141259 1.0000\n O O31 1.0 0.49999999999999994 0.872229 0.70844 1.0000\n O O32 1.0 0.49999999999999994 0.857518 0.493275 1.0000\n O O33 1.0 0.0 0.878243 0.24456200000000003 1.0000\n O O34 1.0 0.49999999999999994 0.883914 0.3399840000000001 1.0000\n O O35 1.0 0.49999999999999994 0.946116 0.838351 1.0000\n O O36 1.0 0.49999999999999994 0.953462 0.056366 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti8Co10O36Pb\n_chemical_formula_sum \"Li8 Ti8 Co10 O36 Pb1\"\n_cell_length_a 2.887169\n_cell_length_b 8.984515\n_cell_length_c 24.75377\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.190078 0.990604 1.0000\n Li Li2 1.0 0.0 0.201183 0.19704600000000005 1.0000\n Li Li3 1.0 0.0 0.298817 0.6970460000000002 1.0000\n Li Li4 1.0 0.0 0.309922 0.490604 1.0000\n Li Li5 1.0 0.0 0.690078 0.509396 1.0000\n Li Li6 1.0 0.0 0.701183 0.302954 1.0000\n Li Li7 1.0 0.0 0.798817 0.8029540000000002 1.0000\n Li Li8 1.0 0.0 0.809922 0.009396 1.0000\n Ti Ti1 1.0 0.0 0.014464 0.10255500000000002 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.155238 0.8068420000000001 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.344762 0.30684200000000006 1.0000\n Ti Ti4 1.0 0.0 0.485536 0.6025550000000001 1.0000\n Ti Ti5 1.0 0.0 0.514464 0.39744500000000005 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.655238 0.693158 1.0000\n Ti Ti7 1.0 0.49999999999999994 0.844762 0.193158 1.0000\n Ti Ti8 1.0 0.0 0.985536 0.8974450000000002 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.0 0.005552 0.31420700000000007 1.0000\n Co Co3 1.0 0.49999999999999994 0.138145 0.5839590000000001 1.0000\n Co Co4 1.0 0.49999999999999994 0.361855 0.083959 1.0000\n Co Co5 1.0 0.0 0.494448 0.814207 1.0000\n Co Co6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Co Co7 1.0 0.0 0.505552 0.185793 1.0000\n Co Co8 1.0 0.49999999999999994 0.638145 0.9160410000000001 1.0000\n Co Co9 1.0 0.49999999999999994 0.861855 0.416041 1.0000\n Co Co10 1.0 0.0 0.9944479999999999 0.685793 1.0000\n O O1 1.0 0.0 0.9946259999999999 0.424826 1.0000\n O O2 1.0 0.0 0.005374 0.575174 1.0000\n O O3 1.0 0.49999999999999994 0.046538 0.9436340000000001 1.0000\n O O4 1.0 0.49999999999999994 0.053884 0.161649 1.0000\n O O5 1.0 0.49999999999999994 0.116086 0.660016 1.0000\n O O6 1.0 0.0 0.121757 0.755438 1.0000\n O O7 1.0 0.49999999999999994 0.142482 0.506725 1.0000\n O O8 1.0 0.49999999999999994 0.127771 0.29156 1.0000\n O O9 1.0 0.0 0.183325 0.8587410000000003 1.0000\n O O10 1.0 0.0 0.218556 0.084031 1.0000\n O O11 1.0 0.0 0.281444 0.584031 1.0000\n O O12 1.0 0.0 0.316675 0.358741 1.0000\n O O13 1.0 0.49999999999999994 0.372229 0.79156 1.0000\n O O14 1.0 0.49999999999999994 0.357518 0.006725000000000002 1.0000\n O O15 1.0 0.0 0.378243 0.255438 1.0000\n O O16 1.0 0.49999999999999994 0.383914 0.160016 1.0000\n O O17 1.0 0.49999999999999994 0.44611600000000007 0.661649 1.0000\n O O18 1.0 0.49999999999999994 0.4534619999999999 0.443634 1.0000\n O O19 1.0 0.0 0.49462600000000007 0.075174 1.0000\n O O20 1.0 0.0 0.505374 0.924826 1.0000\n O O21 1.0 0.49999999999999994 0.546538 0.556366 1.0000\n O O22 1.0 0.49999999999999994 0.553884 0.338351 1.0000\n O O23 1.0 0.49999999999999994 0.616086 0.839984 1.0000\n O O24 1.0 0.0 0.621757 0.744562 1.0000\n O O25 1.0 0.49999999999999994 0.642482 0.9932750000000001 1.0000\n O O26 1.0 0.49999999999999994 0.627771 0.20844 1.0000\n O O27 1.0 0.0 0.683325 0.641259 1.0000\n O O28 1.0 0.0 0.718556 0.415969 1.0000\n O O29 1.0 0.0 0.781444 0.9159690000000003 1.0000\n O O30 1.0 0.0 0.8166749999999999 0.141259 1.0000\n O O31 1.0 0.49999999999999994 0.872229 0.70844 1.0000\n O O32 1.0 0.49999999999999994 0.857518 0.493275 1.0000\n O O33 1.0 0.0 0.878243 0.24456200000000003 1.0000\n O O34 1.0 0.49999999999999994 0.883914 0.3399840000000001 1.0000\n O O35 1.0 0.49999999999999994 0.946116 0.838351 1.0000\n O O36 1.0 0.49999999999999994 0.953462 0.056366 1.0000\n Pb Pb1 1.0 0.0 0.5438146749999999 0.153260901 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98da4918-424d-42f7-826d-ecee9c64a960", "mp_id": "mp-29717", "action_prompt": "Insert a F atom in the line between atoms at indices 42 and 41, and the inserted atom must be 10.36 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4W24Br56\n_chemical_formula_sum \"Ag4 W24 Br56\"\n_cell_length_a 13.761003\n_cell_length_b 13.761003\n_cell_length_c 13.761003\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.24999999999999992 0.7499999999999998 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.7499999999999998 0.24999999999999992 0.7499999999999998 1.0000\n Ag Ag3 1.0 0.7499999999999998 0.7499999999999998 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.24999999999999992 0.24999999999999992 0.24999999999999992 1.0000\n W W1 1.0 0.8817169999999999 0.7270979999999999 0.7808379999999999 1.0000\n W W2 1.0 0.7808379999999999 0.8817169999999999 0.7270979999999999 1.0000\n W W3 1.0 0.7270979999999999 0.7808379999999999 0.8817169999999999 1.0000\n W W4 1.0 0.2729019999999999 0.2191619999999999 0.8817169999999999 1.0000\n W W5 1.0 0.7808379999999999 0.118283 0.2729019999999999 1.0000\n W W6 1.0 0.2729019999999999 0.7808379999999999 0.118283 1.0000\n W W7 1.0 0.2191619999999999 0.118283 0.7270979999999999 1.0000\n W W8 1.0 0.2191619999999999 0.8817169999999999 0.2729019999999999 1.0000\n W W9 1.0 0.7270979999999999 0.2191619999999999 0.118283 1.0000\n W W10 1.0 0.8817169999999999 0.2729019999999999 0.2191619999999999 1.0000\n W W11 1.0 0.118283 0.7270979999999999 0.2191619999999999 1.0000\n W W12 1.0 0.118283 0.2729019999999999 0.7808379999999999 1.0000\n W W13 1.0 0.618283 0.7729019999999996 0.7191619999999996 1.0000\n W W14 1.0 0.7191619999999996 0.618283 0.7729019999999996 1.0000\n W W15 1.0 0.7729019999999996 0.7191619999999996 0.618283 1.0000\n W W16 1.0 0.227098 0.280838 0.618283 1.0000\n W W17 1.0 0.7191619999999996 0.381717 0.227098 1.0000\n W W18 1.0 0.227098 0.7191619999999996 0.381717 1.0000\n W W19 1.0 0.280838 0.381717 0.7729019999999996 1.0000\n W W20 1.0 0.280838 0.618283 0.227098 1.0000\n W W21 1.0 0.7729019999999996 0.280838 0.381717 1.0000\n W W22 1.0 0.618283 0.227098 0.280838 1.0000\n W W23 1.0 0.381717 0.7729019999999996 0.280838 1.0000\n W W24 1.0 0.381717 0.227098 0.7191619999999996 1.0000\n Br Br1 1.0 0.8873679999999997 0.8873679999999997 0.8873679999999997 1.0000\n Br Br2 1.0 0.11263199999999995 0.11263199999999995 0.8873679999999997 1.0000\n Br Br3 1.0 0.8873679999999997 0.11263199999999995 0.11263199999999995 1.0000\n Br Br4 1.0 0.11263199999999995 0.8873679999999997 0.11263199999999995 1.0000\n Br Br5 1.0 0.612632 0.612632 0.612632 1.0000\n Br Br6 1.0 0.3873679999999998 0.3873679999999998 0.612632 1.0000\n Br Br7 1.0 0.612632 0.3873679999999998 0.3873679999999998 1.0000\n Br Br8 1.0 0.3873679999999998 0.612632 0.3873679999999998 1.0000\n Br Br9 1.0 0.9332829999999996 0.8247439999999997 0.6231999999999998 1.0000\n Br Br10 1.0 0.6231999999999998 0.9332829999999996 0.8247439999999997 1.0000\n Br Br11 1.0 0.8247439999999997 0.6231999999999998 0.9332829999999996 1.0000\n Br Br12 1.0 0.175256 0.3768 0.9332829999999996 1.0000\n Br Br13 1.0 0.6231999999999998 0.06671699999999998 0.175256 1.0000\n Br Br14 1.0 0.175256 0.6231999999999998 0.06671699999999998 1.0000\n Br Br15 1.0 0.3768 0.06671699999999998 0.8247439999999997 1.0000\n Br Br16 1.0 0.3768 0.9332829999999996 0.175256 1.0000\n Br Br17 1.0 0.8247439999999997 0.3768 0.06671699999999998 1.0000\n Br Br18 1.0 0.9332829999999996 0.175256 0.3768 1.0000\n Br Br19 1.0 0.06671699999999998 0.8247439999999997 0.3768 1.0000\n Br Br20 1.0 0.06671699999999998 0.175256 0.6231999999999998 1.0000\n Br Br21 1.0 0.566717 0.6752559999999997 0.8767999999999998 1.0000\n Br Br22 1.0 0.8767999999999998 0.566717 0.6752559999999997 1.0000\n Br Br23 1.0 0.6752559999999997 0.8767999999999998 0.566717 1.0000\n Br Br24 1.0 0.324744 0.1232 0.566717 1.0000\n Br Br25 1.0 0.8767999999999998 0.43328299999999986 0.324744 1.0000\n Br Br26 1.0 0.324744 0.8767999999999998 0.43328299999999986 1.0000\n Br Br27 1.0 0.1232 0.43328299999999986 0.6752559999999997 1.0000\n Br Br28 1.0 0.1232 0.566717 0.324744 1.0000\n Br Br29 1.0 0.6752559999999997 0.1232 0.43328299999999986 1.0000\n Br Br30 1.0 0.566717 0.324744 0.1232 1.0000\n Br Br31 1.0 0.43328299999999986 0.6752559999999997 0.1232 1.0000\n Br Br32 1.0 0.43328299999999986 0.324744 0.8767999999999998 1.0000\n Br Br33 1.0 0.061897 0.692509 0.8278899999999998 1.0000\n Br Br34 1.0 0.8278899999999998 0.061897 0.692509 1.0000\n Br Br35 1.0 0.692509 0.8278899999999998 0.061897 1.0000\n Br Br36 1.0 0.30749099999999996 0.17211 0.061897 1.0000\n Br Br37 1.0 0.8278899999999998 0.938103 0.30749099999999996 1.0000\n Br Br38 1.0 0.30749099999999996 0.8278899999999998 0.938103 1.0000\n Br Br39 1.0 0.17211 0.938103 0.692509 1.0000\n Br Br40 1.0 0.17211 0.061897 0.30749099999999996 1.0000\n Br Br41 1.0 0.692509 0.17211 0.938103 1.0000\n Br Br42 1.0 0.061897 0.30749099999999996 0.17211 1.0000\n Br Br43 1.0 0.938103 0.692509 0.17211 1.0000\n Br Br44 1.0 0.938103 0.30749099999999996 0.8278899999999998 1.0000\n Br Br45 1.0 0.43810299999999996 0.807491 0.6721099999999998 1.0000\n Br Br46 1.0 0.6721099999999998 0.43810299999999996 0.807491 1.0000\n Br Br47 1.0 0.807491 0.6721099999999998 0.43810299999999996 1.0000\n Br Br48 1.0 0.19250899999999993 0.32788999999999996 0.43810299999999996 1.0000\n Br Br49 1.0 0.6721099999999998 0.561897 0.19250899999999993 1.0000\n Br Br50 1.0 0.19250899999999993 0.6721099999999998 0.561897 1.0000\n Br Br51 1.0 0.32788999999999996 0.561897 0.807491 1.0000\n Br Br52 1.0 0.32788999999999996 0.43810299999999996 0.19250899999999993 1.0000\n Br Br53 1.0 0.807491 0.32788999999999996 0.561897 1.0000\n Br Br54 1.0 0.43810299999999996 0.19250899999999993 0.32788999999999996 1.0000\n Br Br55 1.0 0.561897 0.807491 0.32788999999999996 1.0000\n Br Br56 1.0 0.561897 0.19250899999999993 0.6721099999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4W24Br56F\n_chemical_formula_sum \"Ag4 W24 Br56 F1\"\n_cell_length_a 13.761003\n_cell_length_b 13.761003\n_cell_length_c 13.761003\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.24999999999999992 0.7499999999999998 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.7499999999999998 0.24999999999999992 0.7499999999999998 1.0000\n Ag Ag3 1.0 0.7499999999999998 0.7499999999999998 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.24999999999999992 0.24999999999999992 0.24999999999999992 1.0000\n W W1 1.0 0.8817169999999999 0.7270979999999999 0.7808379999999999 1.0000\n W W2 1.0 0.7808379999999999 0.8817169999999999 0.7270979999999999 1.0000\n W W3 1.0 0.7270979999999999 0.7808379999999999 0.8817169999999999 1.0000\n W W4 1.0 0.2729019999999999 0.2191619999999999 0.8817169999999999 1.0000\n W W5 1.0 0.7808379999999999 0.118283 0.2729019999999999 1.0000\n W W6 1.0 0.2729019999999999 0.7808379999999999 0.118283 1.0000\n W W7 1.0 0.2191619999999999 0.118283 0.7270979999999999 1.0000\n W W8 1.0 0.2191619999999999 0.8817169999999999 0.2729019999999999 1.0000\n W W9 1.0 0.7270979999999999 0.2191619999999999 0.118283 1.0000\n W W10 1.0 0.8817169999999999 0.2729019999999999 0.2191619999999999 1.0000\n W W11 1.0 0.118283 0.7270979999999999 0.2191619999999999 1.0000\n W W12 1.0 0.118283 0.2729019999999999 0.7808379999999999 1.0000\n W W13 1.0 0.618283 0.7729019999999996 0.7191619999999996 1.0000\n W W14 1.0 0.7191619999999996 0.618283 0.7729019999999996 1.0000\n W W15 1.0 0.7729019999999996 0.7191619999999996 0.618283 1.0000\n W W16 1.0 0.227098 0.280838 0.618283 1.0000\n W W17 1.0 0.7191619999999996 0.381717 0.227098 1.0000\n W W18 1.0 0.227098 0.7191619999999996 0.381717 1.0000\n W W19 1.0 0.280838 0.381717 0.7729019999999996 1.0000\n W W20 1.0 0.280838 0.618283 0.227098 1.0000\n W W21 1.0 0.7729019999999996 0.280838 0.381717 1.0000\n W W22 1.0 0.618283 0.227098 0.280838 1.0000\n W W23 1.0 0.381717 0.7729019999999996 0.280838 1.0000\n W W24 1.0 0.381717 0.227098 0.7191619999999996 1.0000\n Br Br1 1.0 0.8873679999999997 0.8873679999999997 0.8873679999999997 1.0000\n Br Br2 1.0 0.11263199999999995 0.11263199999999995 0.8873679999999997 1.0000\n Br Br3 1.0 0.8873679999999997 0.11263199999999995 0.11263199999999995 1.0000\n Br Br4 1.0 0.11263199999999995 0.8873679999999997 0.11263199999999995 1.0000\n Br Br5 1.0 0.612632 0.612632 0.612632 1.0000\n Br Br6 1.0 0.3873679999999998 0.3873679999999998 0.612632 1.0000\n Br Br7 1.0 0.612632 0.3873679999999998 0.3873679999999998 1.0000\n Br Br8 1.0 0.3873679999999998 0.612632 0.3873679999999998 1.0000\n Br Br9 1.0 0.9332829999999996 0.8247439999999997 0.6231999999999998 1.0000\n Br Br10 1.0 0.6231999999999998 0.9332829999999996 0.8247439999999997 1.0000\n Br Br11 1.0 0.8247439999999997 0.6231999999999998 0.9332829999999996 1.0000\n Br Br12 1.0 0.175256 0.3768 0.9332829999999996 1.0000\n Br Br13 1.0 0.6231999999999998 0.06671699999999998 0.175256 1.0000\n Br Br14 1.0 0.175256 0.6231999999999998 0.06671699999999998 1.0000\n Br Br15 1.0 0.3768 0.06671699999999998 0.8247439999999997 1.0000\n Br Br16 1.0 0.3768 0.9332829999999996 0.175256 1.0000\n Br Br17 1.0 0.8247439999999997 0.3768 0.06671699999999998 1.0000\n Br Br18 1.0 0.9332829999999996 0.175256 0.3768 1.0000\n Br Br19 1.0 0.06671699999999998 0.8247439999999997 0.3768 1.0000\n Br Br20 1.0 0.06671699999999998 0.175256 0.6231999999999998 1.0000\n Br Br21 1.0 0.566717 0.6752559999999997 0.8767999999999998 1.0000\n Br Br22 1.0 0.8767999999999998 0.566717 0.6752559999999997 1.0000\n Br Br23 1.0 0.6752559999999997 0.8767999999999998 0.566717 1.0000\n Br Br24 1.0 0.324744 0.1232 0.566717 1.0000\n Br Br25 1.0 0.8767999999999998 0.43328299999999986 0.324744 1.0000\n Br Br26 1.0 0.324744 0.8767999999999998 0.43328299999999986 1.0000\n Br Br27 1.0 0.1232 0.43328299999999986 0.6752559999999997 1.0000\n Br Br28 1.0 0.1232 0.566717 0.324744 1.0000\n Br Br29 1.0 0.6752559999999997 0.1232 0.43328299999999986 1.0000\n Br Br30 1.0 0.566717 0.324744 0.1232 1.0000\n Br Br31 1.0 0.43328299999999986 0.6752559999999997 0.1232 1.0000\n Br Br32 1.0 0.43328299999999986 0.324744 0.8767999999999998 1.0000\n Br Br33 1.0 0.061897 0.692509 0.8278899999999998 1.0000\n Br Br34 1.0 0.8278899999999998 0.061897 0.692509 1.0000\n Br Br35 1.0 0.692509 0.8278899999999998 0.061897 1.0000\n Br Br36 1.0 0.30749099999999996 0.17211 0.061897 1.0000\n Br Br37 1.0 0.8278899999999998 0.938103 0.30749099999999996 1.0000\n Br Br38 1.0 0.30749099999999996 0.8278899999999998 0.938103 1.0000\n Br Br39 1.0 0.17211 0.938103 0.692509 1.0000\n Br Br40 1.0 0.17211 0.061897 0.30749099999999996 1.0000\n Br Br41 1.0 0.692509 0.17211 0.938103 1.0000\n Br Br42 1.0 0.061897 0.30749099999999996 0.17211 1.0000\n Br Br43 1.0 0.938103 0.692509 0.17211 1.0000\n Br Br44 1.0 0.938103 0.30749099999999996 0.8278899999999998 1.0000\n Br Br45 1.0 0.43810299999999996 0.807491 0.6721099999999998 1.0000\n Br Br46 1.0 0.6721099999999998 0.43810299999999996 0.807491 1.0000\n Br Br47 1.0 0.807491 0.6721099999999998 0.43810299999999996 1.0000\n Br Br48 1.0 0.19250899999999993 0.32788999999999996 0.43810299999999996 1.0000\n Br Br49 1.0 0.6721099999999998 0.561897 0.19250899999999993 1.0000\n Br Br50 1.0 0.19250899999999993 0.6721099999999998 0.561897 1.0000\n Br Br51 1.0 0.32788999999999996 0.561897 0.807491 1.0000\n Br Br52 1.0 0.32788999999999996 0.43810299999999996 0.19250899999999993 1.0000\n Br Br53 1.0 0.807491 0.32788999999999996 0.561897 1.0000\n Br Br54 1.0 0.43810299999999996 0.19250899999999993 0.32788999999999996 1.0000\n Br Br55 1.0 0.561897 0.807491 0.32788999999999996 1.0000\n Br Br56 1.0 0.561897 0.19250899999999993 0.6721099999999998 1.0000\n F F1 1.0 0.218991048 0.5024431889999998 0.231208859 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e55808a0-6853-4561-9926-c4280233f70b", "mp_id": "mp-557500", "action_prompt": "Insert a Fe atom in the line between atoms at indices 9 and 2, and the inserted atom must be 2.69 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNiP2S6\n_chemical_formula_sum \"Li1 Ni1 P2 S6\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNiP2S6Fe\n_chemical_formula_sum \"Li1 Ni1 P2 S6 Fe1\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n Fe Fe1 1.0 0.27442587500000004 0.26500481500000006 0.8146290299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d3db488-5cd3-41a5-8a24-fe14e2d31c7d", "mp_id": "mp-1217947", "action_prompt": "Insert a Ds atom in the line between atoms at indices 0 and 2, and the inserted atom must be 4.90 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24Ds\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 Ds1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n Ds Ds1 1.0 0.252916 0.6212767640000001 0.594515624 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c42cb9e-c576-489f-b071-557c2a8287ac", "mp_id": "mp-1223746", "action_prompt": "Insert a Ca atom in the line between atoms at indices 7 and 16, and the inserted atom must be 4.70 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural InSb3Pb4O13\n_chemical_formula_sum \"In1 Sb3 Pb4 O13\"\n_cell_length_a 7.58615153\n_cell_length_b 7.58615153\n_cell_length_c 7.586150980000001\n_cell_angle_alpha 60.338341190000016\n_cell_angle_beta 60.338341190000016\n_cell_angle_gamma 60.33833963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.499908 0.4999079999999999 0.49990800000000013 1.0000\n Sb Sb1 1.0 0.0009260000000000148 0.49987299999999996 0.499873 1.0000\n Sb Sb2 1.0 0.4998730000000001 0.49987299999999985 0.0009260000000000002 1.0000\n Sb Sb3 1.0 0.499873 0.0009260000000000065 0.499873 1.0000\n Pb Pb1 1.0 0.9986939999999999 0.998694 0.998694 1.0000\n Pb Pb2 1.0 0.500755 0.000662 0.000662 1.0000\n Pb Pb3 1.0 0.0006619999999999992 0.0006619999999999918 0.500755 1.0000\n Pb Pb4 1.0 0.0006620000000000033 0.500755 0.000662 1.0000\n O O1 1.0 0.8463920000000004 0.41860899999999995 0.4186090000000001 1.0000\n O O2 1.0 0.42207500000000014 0.8180829999999997 0.818083 1.0000\n O O3 1.0 0.4186089999999999 0.4186089999999999 0.8463920000000003 1.0000\n O O4 1.0 0.8180830000000002 0.8180829999999997 0.422075 1.0000\n O O5 1.0 0.818083 0.4220749999999999 0.818083 1.0000\n O O6 1.0 0.41860899999999995 0.846392 0.4186090000000001 1.0000\n O O7 1.0 0.15665200000000004 0.579332 0.579332 1.0000\n O O8 1.0 0.577124 0.18345599999999998 0.18345600000000006 1.0000\n O O9 1.0 0.579332 0.579332 0.156652 1.0000\n O O10 1.0 0.183456 0.18345599999999998 0.577124 1.0000\n O O11 1.0 0.183456 0.577124 0.18345600000000006 1.0000\n O O12 1.0 0.579332 0.156652 0.579332 1.0000\n O O13 1.0 0.12244199999999997 0.122442 0.122442 1.0000\n", "output": "data_image0\n_chemical_formula_structural InSb3Pb4O13Ca\n_chemical_formula_sum \"In1 Sb3 Pb4 O13 Ca1\"\n_cell_length_a 7.58615153\n_cell_length_b 7.58615153\n_cell_length_c 7.586150980000001\n_cell_angle_alpha 60.338341190000016\n_cell_angle_beta 60.338341190000016\n_cell_angle_gamma 60.33833963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.499908 0.4999079999999999 0.49990800000000013 1.0000\n Sb Sb1 1.0 0.0009260000000000148 0.49987299999999996 0.499873 1.0000\n Sb Sb2 1.0 0.4998730000000001 0.49987299999999985 0.0009260000000000002 1.0000\n Sb Sb3 1.0 0.499873 0.0009260000000000065 0.499873 1.0000\n Pb Pb1 1.0 0.9986939999999999 0.998694 0.998694 1.0000\n Pb Pb2 1.0 0.500755 0.000662 0.000662 1.0000\n Pb Pb3 1.0 0.0006619999999999992 0.0006619999999999918 0.500755 1.0000\n Pb Pb4 1.0 0.0006620000000000033 0.500755 0.000662 1.0000\n O O1 1.0 0.8463920000000004 0.41860899999999995 0.4186090000000001 1.0000\n O O2 1.0 0.42207500000000014 0.8180829999999997 0.818083 1.0000\n O O3 1.0 0.4186089999999999 0.4186089999999999 0.8463920000000003 1.0000\n O O4 1.0 0.8180830000000002 0.8180829999999997 0.422075 1.0000\n O O5 1.0 0.818083 0.4220749999999999 0.818083 1.0000\n O O6 1.0 0.41860899999999995 0.846392 0.4186090000000001 1.0000\n O O7 1.0 0.15665200000000004 0.579332 0.579332 1.0000\n O O8 1.0 0.577124 0.18345599999999998 0.18345600000000006 1.0000\n O O9 1.0 0.579332 0.579332 0.156652 1.0000\n O O10 1.0 0.183456 0.18345599999999998 0.577124 1.0000\n O O11 1.0 0.183456 0.577124 0.18345600000000006 1.0000\n O O12 1.0 0.579332 0.156652 0.579332 1.0000\n O O13 1.0 0.12244199999999997 0.122442 0.122442 1.0000\n Ca Ca1 1.0 0.5017902200000001 0.568802682 0.13574934000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b066c61-a832-4616-acec-10c95d76010f", "mp_id": "mp-568053", "action_prompt": "Insert a Cu atom in the line between atoms at indices 0 and 4, and the inserted atom must be 3.31 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Ga12Pt\n_chemical_formula_sum \"Tb4 Ga12 Pt1\"\n_cell_length_a 7.42054485\n_cell_length_b 7.420544879999999\n_cell_length_c 7.42054551\n_cell_angle_alpha 109.47121675000001\n_cell_angle_beta 109.47121679\n_cell_angle_gamma 109.47122431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb4 1.0 2.992295167180767e-17 0.5 0.0 1.0000\n Ga Ga1 1.0 2.992295167180767e-17 0.29788829000000017 0.29788829 1.0000\n Ga Ga2 1.0 0.70211171 0.0 0.70211171 1.0000\n Ga Ga3 1.0 0.2500000000000001 0.7500000000000002 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.5000000000000002 0.7500000000000002 0.25 1.0000\n Ga Ga5 1.0 0.25 0.5 0.75 1.0000\n Ga Ga6 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.29788829 0.29788829000000017 0.0 1.0000\n Ga Ga8 1.0 1.4961475835903838e-16 0.7021117100000004 0.70211171 1.0000\n Ga Ga9 1.0 0.5000000000000003 0.25 0.75 1.0000\n Ga Ga10 1.0 0.7500000000000001 0.5000000000000002 0.25 1.0000\n Ga Ga11 1.0 0.7021117100000002 0.7021117100000004 0.0 1.0000\n Ga Ga12 1.0 0.29788829 0.0 0.29788829 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Ga12PtCu\n_chemical_formula_sum \"Tb4 Ga12 Pt1 Cu1\"\n_cell_length_a 7.42054485\n_cell_length_b 7.420544879999999\n_cell_length_c 7.42054551\n_cell_angle_alpha 109.47121675000001\n_cell_angle_beta 109.47121679\n_cell_angle_gamma 109.47122431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb4 1.0 2.992295167180767e-17 0.5 0.0 1.0000\n Ga Ga1 1.0 2.992295167180767e-17 0.29788829000000017 0.29788829 1.0000\n Ga Ga2 1.0 0.70211171 0.0 0.70211171 1.0000\n Ga Ga3 1.0 0.2500000000000001 0.7500000000000002 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.5000000000000002 0.7500000000000002 0.25 1.0000\n Ga Ga5 1.0 0.25 0.5 0.75 1.0000\n Ga Ga6 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.29788829 0.29788829000000017 0.0 1.0000\n Ga Ga8 1.0 1.4961475835903838e-16 0.7021117100000004 0.70211171 1.0000\n Ga Ga9 1.0 0.5000000000000003 0.25 0.75 1.0000\n Ga Ga10 1.0 0.7500000000000001 0.5000000000000002 0.25 1.0000\n Ga Ga11 1.0 0.7021117100000002 0.7021117100000004 0.0 1.0000\n Ga Ga12 1.0 0.29788829 0.0 0.29788829 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.20350000000000004 0.17664775597000007 0.17664775597000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8bfb72e4-45e7-4070-9f23-1dd8a146712d", "mp_id": "mp-18973", "action_prompt": "Insert a Og atom in the line between atoms at indices 14 and 20, and the inserted atom must be 2.39 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Se8O20\n_chemical_formula_sum \"Co4 Se8 O20\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Se8O20Og\n_chemical_formula_sum \"Co4 Se8 O20 Og1\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n Og Og1 1.0 0.53929850764 0.9350050942599998 0.71812882162 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80c37ce5-bf60-413b-8182-d5f5bd48b7c2", "mp_id": "mp-1073003", "action_prompt": "Insert a Pt atom in the line between atoms at indices 5 and 11, and the inserted atom must be 10.43 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si12\n_chemical_formula_sum \"Mg8 Si12\"\n_cell_length_a 5.32799526\n_cell_length_b 5.32799526\n_cell_length_c 17.92475049\n_cell_angle_alpha 89.94280902000001\n_cell_angle_beta 89.94280902000001\n_cell_angle_gamma 45.32534773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.11343100000000005 0.11343099999999996 0.797464 1.0000\n Mg Mg2 1.0 0.47170699999999993 0.471707 0.199816 1.0000\n Mg Mg3 1.0 0.8397190000000002 0.839719 0.905605 1.0000\n Mg Mg4 1.0 0.7455999999999999 0.7456 0.084786 1.0000\n Mg Mg5 1.0 0.7560220000000004 0.7560219999999996 0.28949 1.0000\n Mg Mg6 1.0 0.8167889999999999 0.816789 0.705119 1.0000\n Mg Mg7 1.0 0.20339899999999997 0.203399 0.4225539999999999 1.0000\n Mg Mg8 1.0 0.08815200000000001 0.08815199999999995 0.596186 1.0000\n Si Si1 1.0 0.17679399999999998 0.176794 0.97013 1.0000\n Si Si2 1.0 0.03125 0.03125 0.078413 1.0000\n Si Si3 1.0 0.55415 0.5541499999999999 0.909709 1.0000\n Si Si4 1.0 0.412927 0.412927 0.019899 1.0000\n Si Si5 1.0 0.04835799999999999 0.048358 0.296363 1.0000\n Si Si6 1.0 0.537557 0.537557 0.697595 1.0000\n Si Si7 1.0 0.519349 0.519349 0.481189 1.0000\n Si Si8 1.0 0.7551929999999999 0.755193 0.537864 1.0000\n Si Si9 1.0 0.9032910000000002 0.9032909999999996 0.4266119999999999 1.0000\n Si Si10 1.0 0.3780270000000002 0.37802699999999984 0.593209 1.0000\n Si Si11 1.0 0.3915660000000001 0.391566 0.8053709999999998 1.0000\n Si Si12 1.0 0.19138 0.19138 0.182817 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si12Pt\n_chemical_formula_sum \"Mg8 Si12 Pt1\"\n_cell_length_a 5.32799526\n_cell_length_b 5.32799526\n_cell_length_c 17.92475049\n_cell_angle_alpha 89.94280902000001\n_cell_angle_beta 89.94280902000001\n_cell_angle_gamma 45.32534773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.11343100000000005 0.11343099999999996 0.797464 1.0000\n Mg Mg2 1.0 0.47170699999999993 0.471707 0.199816 1.0000\n Mg Mg3 1.0 0.8397190000000002 0.839719 0.905605 1.0000\n Mg Mg4 1.0 0.7455999999999999 0.7456 0.084786 1.0000\n Mg Mg5 1.0 0.7560220000000004 0.7560219999999996 0.28949 1.0000\n Mg Mg6 1.0 0.8167889999999999 0.816789 0.705119 1.0000\n Mg Mg7 1.0 0.20339899999999997 0.203399 0.4225539999999999 1.0000\n Mg Mg8 1.0 0.08815200000000001 0.08815199999999995 0.596186 1.0000\n Si Si1 1.0 0.17679399999999998 0.176794 0.97013 1.0000\n Si Si2 1.0 0.03125 0.03125 0.078413 1.0000\n Si Si3 1.0 0.55415 0.5541499999999999 0.909709 1.0000\n Si Si4 1.0 0.412927 0.412927 0.019899 1.0000\n Si Si5 1.0 0.04835799999999999 0.048358 0.296363 1.0000\n Si Si6 1.0 0.537557 0.537557 0.697595 1.0000\n Si Si7 1.0 0.519349 0.519349 0.481189 1.0000\n Si Si8 1.0 0.7551929999999999 0.755193 0.537864 1.0000\n Si Si9 1.0 0.9032910000000002 0.9032909999999996 0.4266119999999999 1.0000\n Si Si10 1.0 0.3780270000000002 0.37802699999999984 0.593209 1.0000\n Si Si11 1.0 0.3915660000000001 0.391566 0.8053709999999998 1.0000\n Si Si12 1.0 0.19138 0.19138 0.182817 1.0000\n Pt Pt1 1.0 0.490468504 0.49046850399999997 0.15146123999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7df700c3-1f88-4df7-a203-3c8a2bb2fab6", "mp_id": "mp-753007", "action_prompt": "Insert a Fr atom in the line between atoms at indices 6 and 4, and the inserted atom must be 3.96 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum \"Mn6 O5 F7\"\n_cell_length_a 5.630544\n_cell_length_b 5.73634397\n_cell_length_c 7.30659204\n_cell_angle_alpha 74.02277974\n_cell_angle_beta 74.24927185\n_cell_angle_gamma 72.42715562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7028030000000002 0.6761920000000001 0.8373999999999999 1.0000\n Mn Mn2 1.0 0.310545 0.364996 0.668294 1.0000\n Mn Mn3 1.0 0.673855 0.6177380000000001 0.3130089999999998 1.0000\n Mn Mn4 1.0 0.30636499999999994 0.33405800000000013 0.173503 1.0000\n Mn Mn5 1.0 0.997352 0.9956110000000002 0.49501799999999985 1.0000\n Mn Mn6 1.0 0.005679000000000055 0.006778000000000079 0.9988149999999998 1.0000\n O O1 1.0 0.026702000000000014 0.6636160000000001 0.663449 1.0000\n O O2 1.0 0.212534 0.24642200000000009 0.9584509999999997 1.0000\n O O3 1.0 0.8002409999999999 0.768723 0.03029499999999999 1.0000\n O O4 1.0 0.4133059999999999 0.4277500000000001 0.380238 1.0000\n O O5 1.0 0.967704 0.32979100000000006 0.33364399999999994 1.0000\n F F1 1.0 0.38391500000000006 0.936691 0.33258699999999997 1.0000\n F F2 1.0 0.9054159999999999 0.876363 0.30099 1.0000\n F F3 1.0 0.5850079999999999 0.5761 0.641289 1.0000\n F F4 1.0 0.08311599999999998 0.10660500000000002 0.6990699999999999 1.0000\n F F5 1.0 0.613916 0.06107699999999998 0.667277 1.0000\n F F6 1.0 0.333995 0.7137100000000001 0.9903679999999997 1.0000\n F F7 1.0 0.6775470000000002 0.29778 0.016301999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O5F7Fr\n_chemical_formula_sum \"Mn6 O5 F7 Fr1\"\n_cell_length_a 5.630544\n_cell_length_b 5.73634397\n_cell_length_c 7.30659204\n_cell_angle_alpha 74.02277974\n_cell_angle_beta 74.24927185\n_cell_angle_gamma 72.42715562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7028030000000002 0.6761920000000001 0.8373999999999999 1.0000\n Mn Mn2 1.0 0.310545 0.364996 0.668294 1.0000\n Mn Mn3 1.0 0.673855 0.6177380000000001 0.3130089999999998 1.0000\n Mn Mn4 1.0 0.30636499999999994 0.33405800000000013 0.173503 1.0000\n Mn Mn5 1.0 0.997352 0.9956110000000002 0.49501799999999985 1.0000\n Mn Mn6 1.0 0.005679000000000055 0.006778000000000079 0.9988149999999998 1.0000\n O O1 1.0 0.026702000000000014 0.6636160000000001 0.663449 1.0000\n O O2 1.0 0.212534 0.24642200000000009 0.9584509999999997 1.0000\n O O3 1.0 0.8002409999999999 0.768723 0.03029499999999999 1.0000\n O O4 1.0 0.4133059999999999 0.4277500000000001 0.380238 1.0000\n O O5 1.0 0.967704 0.32979100000000006 0.33364399999999994 1.0000\n F F1 1.0 0.38391500000000006 0.936691 0.33258699999999997 1.0000\n F F2 1.0 0.9054159999999999 0.876363 0.30099 1.0000\n F F3 1.0 0.5850079999999999 0.5761 0.641289 1.0000\n F F4 1.0 0.08311599999999998 0.10660500000000002 0.6990699999999999 1.0000\n F F5 1.0 0.613916 0.06107699999999998 0.667277 1.0000\n F F6 1.0 0.333995 0.7137100000000001 0.9903679999999997 1.0000\n F F7 1.0 0.6775470000000002 0.29778 0.016301999999999997 1.0000\n Fr Fr1 1.0 0.6634484000000002 0.88140472 0.5529582639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d48f4328-6625-46ff-afc2-ca503547e178", "mp_id": "mp-1386638", "action_prompt": "Insert a Zr atom in the line between atoms at indices 19 and 17, and the inserted atom must be 1.70 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Cu3P4O16\n_chemical_formula_sum \"Na5 Cu3 P4 O16\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Cu3P4O16Zr\n_chemical_formula_sum \"Na5 Cu3 P4 O16 Zr1\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n Zr Zr1 1.0 0.385815133 0.607668764 0.28942422500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f0e9d44-f0dc-4786-b96b-5efa15402c60", "mp_id": "mp-1196375", "action_prompt": "Insert a Ag atom in the line between atoms at indices 8 and 13, and the inserted atom must be 1.99 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Cd40Ni4\n_chemical_formula_sum \"Gd2 Cd40 Ni4\"\n_cell_length_a 11.16102435\n_cell_length_b 11.16102435\n_cell_length_c 11.16102435\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Cd Cd1 1.0 0.5681840000000002 0.301789 0.301789 1.0000\n Cd Cd2 1.0 0.3017889999999999 0.5681839999999999 0.828238 1.0000\n Cd Cd3 1.0 0.30178899999999986 0.828238 0.568184 1.0000\n Cd Cd4 1.0 0.828238 0.301789 0.301789 1.0000\n Cd Cd5 1.0 0.3017889999999999 0.301789 0.568184 1.0000\n Cd Cd6 1.0 0.568184 0.828238 0.301789 1.0000\n Cd Cd7 1.0 0.828238 0.568184 0.301789 1.0000\n Cd Cd8 1.0 0.3017889999999999 0.3017889999999999 0.828238 1.0000\n Cd Cd9 1.0 0.3017889999999999 0.568184 0.301789 1.0000\n Cd Cd10 1.0 0.828238 0.301789 0.568184 1.0000\n Cd Cd11 1.0 0.5681840000000001 0.3017889999999999 0.828238 1.0000\n Cd Cd12 1.0 0.3017889999999999 0.828238 0.301789 1.0000\n Cd Cd13 1.0 0.6818160000000001 0.9482110000000001 0.948211 1.0000\n Cd Cd14 1.0 0.9482110000000001 0.6818160000000001 0.42176199999999986 1.0000\n Cd Cd15 1.0 0.948211 0.4217620000000001 0.681816 1.0000\n Cd Cd16 1.0 0.421762 0.9482110000000001 0.948211 1.0000\n Cd Cd17 1.0 0.9482109999999998 0.9482110000000001 0.681816 1.0000\n Cd Cd18 1.0 0.681816 0.4217620000000001 0.948211 1.0000\n Cd Cd19 1.0 0.42176199999999997 0.681816 0.948211 1.0000\n Cd Cd20 1.0 0.9482110000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd21 1.0 0.9482110000000001 0.681816 0.948211 1.0000\n Cd Cd22 1.0 0.421762 0.9482110000000001 0.681816 1.0000\n Cd Cd23 1.0 0.6818160000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd24 1.0 0.948211 0.4217620000000001 0.948211 1.0000\n Cd Cd25 1.0 0.862962 0.8629620000000001 0.137038 1.0000\n Cd Cd26 1.0 0.13703800000000005 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd27 1.0 0.862962 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd28 1.0 0.13703799999999994 0.8629620000000001 0.137038 1.0000\n Cd Cd29 1.0 0.13703800000000002 0.8629620000000001 0.8629619999999998 1.0000\n Cd Cd30 1.0 0.8629619999999991 0.137038 0.137038 1.0000\n Cd Cd31 1.0 0.387038 0.387038 0.11296199999999999 1.0000\n Cd Cd32 1.0 0.11296200000000008 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd33 1.0 0.387038 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd34 1.0 0.11296200000000003 0.387038 0.11296199999999999 1.0000\n Cd Cd35 1.0 0.11296199999999995 0.38703800000000005 0.3870379999999999 1.0000\n Cd Cd36 1.0 0.38703800000000016 0.112962 0.11296199999999999 1.0000\n Cd Cd37 1.0 0.12500000000000003 0.6250000000000001 0.6249999999999998 1.0000\n Cd Cd38 1.0 0.6250000000000002 0.12500000000000008 0.6249999999999998 1.0000\n Cd Cd39 1.0 0.625 0.625 0.125 1.0000\n Cd Cd40 1.0 0.6250000000000004 0.6250000000000001 0.6249999999999998 1.0000\n Ni Ni1 1.0 0.625 0.125 0.125 1.0000\n Ni Ni2 1.0 0.12499999999999999 0.625 0.125 1.0000\n Ni Ni3 1.0 0.12500000000000008 0.12500000000000008 0.6249999999999998 1.0000\n Ni Ni4 1.0 0.125 0.125 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Cd40Ni4Ag\n_chemical_formula_sum \"Gd2 Cd40 Ni4 Ag1\"\n_cell_length_a 11.16102435\n_cell_length_b 11.16102435\n_cell_length_c 11.16102435\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Cd Cd1 1.0 0.5681840000000002 0.301789 0.301789 1.0000\n Cd Cd2 1.0 0.3017889999999999 0.5681839999999999 0.828238 1.0000\n Cd Cd3 1.0 0.30178899999999986 0.828238 0.568184 1.0000\n Cd Cd4 1.0 0.828238 0.301789 0.301789 1.0000\n Cd Cd5 1.0 0.3017889999999999 0.301789 0.568184 1.0000\n Cd Cd6 1.0 0.568184 0.828238 0.301789 1.0000\n Cd Cd7 1.0 0.828238 0.568184 0.301789 1.0000\n Cd Cd8 1.0 0.3017889999999999 0.3017889999999999 0.828238 1.0000\n Cd Cd9 1.0 0.3017889999999999 0.568184 0.301789 1.0000\n Cd Cd10 1.0 0.828238 0.301789 0.568184 1.0000\n Cd Cd11 1.0 0.5681840000000001 0.3017889999999999 0.828238 1.0000\n Cd Cd12 1.0 0.3017889999999999 0.828238 0.301789 1.0000\n Cd Cd13 1.0 0.6818160000000001 0.9482110000000001 0.948211 1.0000\n Cd Cd14 1.0 0.9482110000000001 0.6818160000000001 0.42176199999999986 1.0000\n Cd Cd15 1.0 0.948211 0.4217620000000001 0.681816 1.0000\n Cd Cd16 1.0 0.421762 0.9482110000000001 0.948211 1.0000\n Cd Cd17 1.0 0.9482109999999998 0.9482110000000001 0.681816 1.0000\n Cd Cd18 1.0 0.681816 0.4217620000000001 0.948211 1.0000\n Cd Cd19 1.0 0.42176199999999997 0.681816 0.948211 1.0000\n Cd Cd20 1.0 0.9482110000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd21 1.0 0.9482110000000001 0.681816 0.948211 1.0000\n Cd Cd22 1.0 0.421762 0.9482110000000001 0.681816 1.0000\n Cd Cd23 1.0 0.6818160000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd24 1.0 0.948211 0.4217620000000001 0.948211 1.0000\n Cd Cd25 1.0 0.862962 0.8629620000000001 0.137038 1.0000\n Cd Cd26 1.0 0.13703800000000005 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd27 1.0 0.862962 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd28 1.0 0.13703799999999994 0.8629620000000001 0.137038 1.0000\n Cd Cd29 1.0 0.13703800000000002 0.8629620000000001 0.8629619999999998 1.0000\n Cd Cd30 1.0 0.8629619999999991 0.137038 0.137038 1.0000\n Cd Cd31 1.0 0.387038 0.387038 0.11296199999999999 1.0000\n Cd Cd32 1.0 0.11296200000000008 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd33 1.0 0.387038 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd34 1.0 0.11296200000000003 0.387038 0.11296199999999999 1.0000\n Cd Cd35 1.0 0.11296199999999995 0.38703800000000005 0.3870379999999999 1.0000\n Cd Cd36 1.0 0.38703800000000016 0.112962 0.11296199999999999 1.0000\n Cd Cd37 1.0 0.12500000000000003 0.6250000000000001 0.6249999999999998 1.0000\n Cd Cd38 1.0 0.6250000000000002 0.12500000000000008 0.6249999999999998 1.0000\n Cd Cd39 1.0 0.625 0.625 0.125 1.0000\n Cd Cd40 1.0 0.6250000000000004 0.6250000000000001 0.6249999999999998 1.0000\n Ni Ni1 1.0 0.625 0.125 0.125 1.0000\n Ni Ni2 1.0 0.12499999999999999 0.625 0.125 1.0000\n Ni Ni3 1.0 0.12500000000000008 0.12500000000000008 0.6249999999999998 1.0000\n Ni Ni4 1.0 0.125 0.125 0.125 1.0000\n Ag Ag1 1.0 0.621869992 0.670125168 0.301789 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "017cfa45-9990-4dda-b7f9-81e3fcf1e913", "mp_id": "mp-1208324", "action_prompt": "Insert a B atom in the line between atoms at indices 19 and 0, and the inserted atom must be 0.99 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti8Al12\n_chemical_formula_sum \"Ti8 Al12\"\n_cell_length_a 6.118791\n_cell_length_b 6.118791\n_cell_length_c 10.29645148\n_cell_angle_alpha 107.28537181\n_cell_angle_beta 107.28537181\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.29235 0.524088 0.584701 1.0000\n Ti Ti2 1.0 0.29235 0.06061199999999999 0.584701 1.0000\n Ti Ti3 1.0 0.310612 0.04235 0.084701 1.0000\n Ti Ti4 1.0 0.9576499999999999 0.689388 0.915299 1.0000\n Ti Ti5 1.0 0.9576499999999999 0.22591199999999997 0.915299 1.0000\n Ti Ti6 1.0 0.7740879999999999 0.04235 0.084701 1.0000\n Ti Ti7 1.0 0.9393879999999999 0.70765 0.4152989999999999 1.0000\n Ti Ti8 1.0 0.4759119999999999 0.70765 0.4152989999999999 1.0000\n Al Al1 1.0 0.8010439999999999 0.07721199999999999 0.602089 1.0000\n Al Al2 1.0 0.8010439999999999 0.524877 0.602089 1.0000\n Al Al3 1.0 0.774877 0.551044 0.102089 1.0000\n Al Al4 1.0 0.44895599999999997 0.225123 0.897911 1.0000\n Al Al5 1.0 0.44895599999999997 0.672788 0.897911 1.0000\n Al Al6 1.0 0.327212 0.551044 0.102089 1.0000\n Al Al7 1.0 0.475123 0.19895599999999994 0.397911 1.0000\n Al Al8 1.0 0.9227879999999999 0.19895599999999994 0.397911 1.0000\n Al Al9 1.0 0.12499999999999996 0.37499999999999994 0.25 1.0000\n Al Al10 1.0 0.12499999999999996 0.8749999999999998 0.25 1.0000\n Al Al11 1.0 0.12499999999999992 0.8749999999999998 0.75 1.0000\n Al Al12 1.0 0.625 0.8749999999999998 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti8Al12B\n_chemical_formula_sum \"Ti8 Al12 B1\"\n_cell_length_a 6.118791\n_cell_length_b 6.118791\n_cell_length_c 10.29645148\n_cell_angle_alpha 107.28537181\n_cell_angle_beta 107.28537181\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.29235 0.524088 0.584701 1.0000\n Ti Ti2 1.0 0.29235 0.06061199999999999 0.584701 1.0000\n Ti Ti3 1.0 0.310612 0.04235 0.084701 1.0000\n Ti Ti4 1.0 0.9576499999999999 0.689388 0.915299 1.0000\n Ti Ti5 1.0 0.9576499999999999 0.22591199999999997 0.915299 1.0000\n Ti Ti6 1.0 0.7740879999999999 0.04235 0.084701 1.0000\n Ti Ti7 1.0 0.9393879999999999 0.70765 0.4152989999999999 1.0000\n Ti Ti8 1.0 0.4759119999999999 0.70765 0.4152989999999999 1.0000\n Al Al1 1.0 0.8010439999999999 0.07721199999999999 0.602089 1.0000\n Al Al2 1.0 0.8010439999999999 0.524877 0.602089 1.0000\n Al Al3 1.0 0.774877 0.551044 0.102089 1.0000\n Al Al4 1.0 0.44895599999999997 0.225123 0.897911 1.0000\n Al Al5 1.0 0.44895599999999997 0.672788 0.897911 1.0000\n Al Al6 1.0 0.327212 0.551044 0.102089 1.0000\n Al Al7 1.0 0.475123 0.19895599999999994 0.397911 1.0000\n Al Al8 1.0 0.9227879999999999 0.19895599999999994 0.397911 1.0000\n Al Al9 1.0 0.12499999999999996 0.37499999999999994 0.25 1.0000\n Al Al10 1.0 0.12499999999999996 0.8749999999999998 0.25 1.0000\n Al Al11 1.0 0.12499999999999992 0.8749999999999998 0.75 1.0000\n Al Al12 1.0 0.625 0.8749999999999998 0.75 1.0000\n B B1 1.0 0.50424805 0.7476189439999998 0.689996463 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9394001-ecc6-4773-84f6-68414b24faaf", "mp_id": "mp-1210838", "action_prompt": "Insert a Xe atom in the line between atoms at indices 21 and 1, and the inserted atom must be 3.13 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10Xe\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10 Xe1\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n Xe Xe1 1.0 0.867576428 0.49999999999999994 0.60603334 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "226cab6a-2f39-47b7-a296-717bac6829e0", "mp_id": "mp-1200095", "action_prompt": "Insert a Pu atom in the line between atoms at indices 22 and 31, and the inserted atom must be 1.29 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Np4P8O32\n_chemical_formula_sum \"Sr4 Np4 P8 O32\"\n_cell_length_a 6.97722498\n_cell_length_b 6.97722498\n_cell_length_c 13.390688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.23259073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.26894599999999996 0.768946 0.7500000000000001 1.0000\n Sr Sr2 1.0 0.231054 0.7310540000000002 0.25 1.0000\n Sr Sr3 1.0 0.7310539999999996 0.23105400000000006 0.25 1.0000\n Sr Sr4 1.0 0.7689459999999998 0.268946 0.7500000000000001 1.0000\n Np Np1 1.0 0.22818899999999992 0.228189 0.591202 1.0000\n Np Np2 1.0 0.7718109999999997 0.771811 0.408798 1.0000\n Np Np3 1.0 0.271811 0.271811 0.09120200000000003 1.0000\n Np Np4 1.0 0.7281889999999998 0.728189 0.908798 1.0000\n P P1 1.0 0.3201769999999998 0.32017700000000004 0.817197 1.0000\n P P2 1.0 0.679823 0.679823 0.18280300000000002 1.0000\n P P3 1.0 0.179823 0.179823 0.3171970000000001 1.0000\n P P4 1.0 0.8201769999999999 0.8201770000000003 0.682803 1.0000\n P P5 1.0 0.227166 0.772834 0.0 1.0000\n P P6 1.0 0.7271659999999998 0.272834 0.49999999999999994 1.0000\n P P7 1.0 0.7728339999999998 0.227166 0.0 1.0000\n P P8 1.0 0.272834 0.727166 0.49999999999999994 1.0000\n O O1 1.0 0.3788909999999998 0.146999 0.75759 1.0000\n O O2 1.0 0.853001 0.6211090000000002 0.24241 1.0000\n O O3 1.0 0.353001 0.12110900000000001 0.25759 1.0000\n O O4 1.0 0.8788909999999996 0.6469990000000002 0.7424100000000001 1.0000\n O O5 1.0 0.6211089999999999 0.853001 0.24241 1.0000\n O O6 1.0 0.146999 0.3788910000000001 0.75759 1.0000\n O O7 1.0 0.646999 0.878891 0.7424100000000001 1.0000\n O O8 1.0 0.12110899999999998 0.35300100000000006 0.25759 1.0000\n O O9 1.0 0.266056 0.266056 0.9265360000000002 1.0000\n O O10 1.0 0.733944 0.7339440000000003 0.073464 1.0000\n O O11 1.0 0.23394399999999993 0.233944 0.426536 1.0000\n O O12 1.0 0.7660559999999996 0.766056 0.573464 1.0000\n O O13 1.0 0.49175199999999997 0.491752 0.81234 1.0000\n O O14 1.0 0.508248 0.508248 0.18766 1.0000\n O O15 1.0 0.008248 0.008248 0.31234 1.0000\n O O16 1.0 0.9917519999999996 0.991752 0.68766 1.0000\n O O17 1.0 0.22620099999999999 0.939788 0.076904 1.0000\n O O18 1.0 0.06021199999999996 0.773799 0.9230960000000004 1.0000\n O O19 1.0 0.560212 0.273799 0.576904 1.0000\n O O20 1.0 0.7262009999999998 0.43978800000000007 0.4230960000000001 1.0000\n O O21 1.0 0.7737989999999997 0.060212 0.9230960000000004 1.0000\n O O22 1.0 0.9397879999999998 0.226201 0.076904 1.0000\n O O23 1.0 0.439788 0.726201 0.4230960000000001 1.0000\n O O24 1.0 0.273799 0.560212 0.576904 1.0000\n O O25 1.0 0.41407199999999994 0.7939250000000001 0.935669 1.0000\n O O26 1.0 0.206075 0.585928 0.06433100000000001 1.0000\n O O27 1.0 0.706075 0.085928 0.435669 1.0000\n O O28 1.0 0.914072 0.293925 0.564331 1.0000\n O O29 1.0 0.585928 0.206075 0.06433100000000001 1.0000\n O O30 1.0 0.793925 0.414072 0.935669 1.0000\n O O31 1.0 0.293925 0.914072 0.564331 1.0000\n O O32 1.0 0.08592799999999996 0.706075 0.435669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Np4P8O32Pu\n_chemical_formula_sum \"Sr4 Np4 P8 O32 Pu1\"\n_cell_length_a 6.97722498\n_cell_length_b 6.97722498\n_cell_length_c 13.390688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.23259073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.26894599999999996 0.768946 0.7500000000000001 1.0000\n Sr Sr2 1.0 0.231054 0.7310540000000002 0.25 1.0000\n Sr Sr3 1.0 0.7310539999999996 0.23105400000000006 0.25 1.0000\n Sr Sr4 1.0 0.7689459999999998 0.268946 0.7500000000000001 1.0000\n Np Np1 1.0 0.22818899999999992 0.228189 0.591202 1.0000\n Np Np2 1.0 0.7718109999999997 0.771811 0.408798 1.0000\n Np Np3 1.0 0.271811 0.271811 0.09120200000000003 1.0000\n Np Np4 1.0 0.7281889999999998 0.728189 0.908798 1.0000\n P P1 1.0 0.3201769999999998 0.32017700000000004 0.817197 1.0000\n P P2 1.0 0.679823 0.679823 0.18280300000000002 1.0000\n P P3 1.0 0.179823 0.179823 0.3171970000000001 1.0000\n P P4 1.0 0.8201769999999999 0.8201770000000003 0.682803 1.0000\n P P5 1.0 0.227166 0.772834 0.0 1.0000\n P P6 1.0 0.7271659999999998 0.272834 0.49999999999999994 1.0000\n P P7 1.0 0.7728339999999998 0.227166 0.0 1.0000\n P P8 1.0 0.272834 0.727166 0.49999999999999994 1.0000\n O O1 1.0 0.3788909999999998 0.146999 0.75759 1.0000\n O O2 1.0 0.853001 0.6211090000000002 0.24241 1.0000\n O O3 1.0 0.353001 0.12110900000000001 0.25759 1.0000\n O O4 1.0 0.8788909999999996 0.6469990000000002 0.7424100000000001 1.0000\n O O5 1.0 0.6211089999999999 0.853001 0.24241 1.0000\n O O6 1.0 0.146999 0.3788910000000001 0.75759 1.0000\n O O7 1.0 0.646999 0.878891 0.7424100000000001 1.0000\n O O8 1.0 0.12110899999999998 0.35300100000000006 0.25759 1.0000\n O O9 1.0 0.266056 0.266056 0.9265360000000002 1.0000\n O O10 1.0 0.733944 0.7339440000000003 0.073464 1.0000\n O O11 1.0 0.23394399999999993 0.233944 0.426536 1.0000\n O O12 1.0 0.7660559999999996 0.766056 0.573464 1.0000\n O O13 1.0 0.49175199999999997 0.491752 0.81234 1.0000\n O O14 1.0 0.508248 0.508248 0.18766 1.0000\n O O15 1.0 0.008248 0.008248 0.31234 1.0000\n O O16 1.0 0.9917519999999996 0.991752 0.68766 1.0000\n O O17 1.0 0.22620099999999999 0.939788 0.076904 1.0000\n O O18 1.0 0.06021199999999996 0.773799 0.9230960000000004 1.0000\n O O19 1.0 0.560212 0.273799 0.576904 1.0000\n O O20 1.0 0.7262009999999998 0.43978800000000007 0.4230960000000001 1.0000\n O O21 1.0 0.7737989999999997 0.060212 0.9230960000000004 1.0000\n O O22 1.0 0.9397879999999998 0.226201 0.076904 1.0000\n O O23 1.0 0.439788 0.726201 0.4230960000000001 1.0000\n O O24 1.0 0.273799 0.560212 0.576904 1.0000\n O O25 1.0 0.41407199999999994 0.7939250000000001 0.935669 1.0000\n O O26 1.0 0.206075 0.585928 0.06433100000000001 1.0000\n O O27 1.0 0.706075 0.085928 0.435669 1.0000\n O O28 1.0 0.914072 0.293925 0.564331 1.0000\n O O29 1.0 0.585928 0.206075 0.06433100000000001 1.0000\n O O30 1.0 0.793925 0.414072 0.935669 1.0000\n O O31 1.0 0.293925 0.914072 0.564331 1.0000\n O O32 1.0 0.08592799999999996 0.706075 0.435669 1.0000\n Pu Pu1 1.0 0.8238572889999998 0.936788693 0.7143232500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37916242-2984-43ea-9306-4e2004618b2d", "mp_id": "mp-1201951", "action_prompt": "Insert a Mt atom in the line between atoms at indices 25 and 28, and the inserted atom must be 4.78 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4As4O20F4\n_chemical_formula_sum \"Ce4 As4 O20 F4\"\n_cell_length_a 7.339404\n_cell_length_b 5.309782\n_cell_length_c 12.86736704\n_cell_angle_alpha 70.94896114\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.797009 0.9525629999999997 0.8088450000000001 1.0000\n Ce Ce2 1.0 0.202991 0.04743699999999998 0.19115500000000005 1.0000\n Ce Ce3 1.0 0.297009 0.04743699999999979 0.6911550000000002 1.0000\n Ce Ce4 1.0 0.702991 0.952563 0.308845 1.0000\n As As1 1.0 0.137847 0.39212299999999994 0.886609 1.0000\n As As2 1.0 0.862153 0.607877 0.11339100000000002 1.0000\n As As3 1.0 0.6378469999999999 0.6078769999999999 0.6133910000000001 1.0000\n As As4 1.0 0.362153 0.3921229999999999 0.386609 1.0000\n O O1 1.0 0.293556 0.291014 0.809864 1.0000\n O O2 1.0 0.706444 0.7089859999999999 0.19013600000000005 1.0000\n O O3 1.0 0.793556 0.7089860000000001 0.690136 1.0000\n O O4 1.0 0.206444 0.2910139999999999 0.309864 1.0000\n O O5 1.0 0.101807 0.7322099999999998 0.8260710000000002 1.0000\n O O6 1.0 0.898193 0.26779 0.17392900000000003 1.0000\n O O7 1.0 0.601807 0.26779 0.6739290000000001 1.0000\n O O8 1.0 0.398193 0.7322099999999999 0.326071 1.0000\n O O9 1.0 0.287736 0.3305379999999999 0.5187600000000001 1.0000\n O O10 1.0 0.7122639999999999 0.6694620000000001 0.48124 1.0000\n O O11 1.0 0.787736 0.669462 0.98124 1.0000\n O O12 1.0 0.212264 0.330538 0.01876 1.0000\n O O13 1.0 0.436046 0.7770689999999999 0.610818 1.0000\n O O14 1.0 0.563954 0.222931 0.389182 1.0000\n O O15 1.0 0.936046 0.22293099999999974 0.8891820000000004 1.0000\n O O16 1.0 0.063954 0.777069 0.110818 1.0000\n O O17 1.0 0.115496 0.8206879999999999 0.581695 1.0000\n O O18 1.0 0.884504 0.17931199999999997 0.418305 1.0000\n O O19 1.0 0.615496 0.1793119999999998 0.9183050000000003 1.0000\n O O20 1.0 0.384504 0.820688 0.081695 1.0000\n F F1 1.0 0.501238 0.809361 0.819842 1.0000\n F F2 1.0 0.498762 0.19063899999999995 0.18015800000000004 1.0000\n F F3 1.0 0.001238 0.19063900000000003 0.680158 1.0000\n F F4 1.0 0.998762 0.809361 0.319842 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4As4O20F4Mt\n_chemical_formula_sum \"Ce4 As4 O20 F4 Mt1\"\n_cell_length_a 7.339404\n_cell_length_b 5.309782\n_cell_length_c 12.86736704\n_cell_angle_alpha 70.94896114\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.797009 0.9525629999999997 0.8088450000000001 1.0000\n Ce Ce2 1.0 0.202991 0.04743699999999998 0.19115500000000005 1.0000\n Ce Ce3 1.0 0.297009 0.04743699999999979 0.6911550000000002 1.0000\n Ce Ce4 1.0 0.702991 0.952563 0.308845 1.0000\n As As1 1.0 0.137847 0.39212299999999994 0.886609 1.0000\n As As2 1.0 0.862153 0.607877 0.11339100000000002 1.0000\n As As3 1.0 0.6378469999999999 0.6078769999999999 0.6133910000000001 1.0000\n As As4 1.0 0.362153 0.3921229999999999 0.386609 1.0000\n O O1 1.0 0.293556 0.291014 0.809864 1.0000\n O O2 1.0 0.706444 0.7089859999999999 0.19013600000000005 1.0000\n O O3 1.0 0.793556 0.7089860000000001 0.690136 1.0000\n O O4 1.0 0.206444 0.2910139999999999 0.309864 1.0000\n O O5 1.0 0.101807 0.7322099999999998 0.8260710000000002 1.0000\n O O6 1.0 0.898193 0.26779 0.17392900000000003 1.0000\n O O7 1.0 0.601807 0.26779 0.6739290000000001 1.0000\n O O8 1.0 0.398193 0.7322099999999999 0.326071 1.0000\n O O9 1.0 0.287736 0.3305379999999999 0.5187600000000001 1.0000\n O O10 1.0 0.7122639999999999 0.6694620000000001 0.48124 1.0000\n O O11 1.0 0.787736 0.669462 0.98124 1.0000\n O O12 1.0 0.212264 0.330538 0.01876 1.0000\n O O13 1.0 0.436046 0.7770689999999999 0.610818 1.0000\n O O14 1.0 0.563954 0.222931 0.389182 1.0000\n O O15 1.0 0.936046 0.22293099999999974 0.8891820000000004 1.0000\n O O16 1.0 0.063954 0.777069 0.110818 1.0000\n O O17 1.0 0.115496 0.8206879999999999 0.581695 1.0000\n O O18 1.0 0.884504 0.17931199999999997 0.418305 1.0000\n O O19 1.0 0.615496 0.1793119999999998 0.9183050000000003 1.0000\n O O20 1.0 0.384504 0.820688 0.081695 1.0000\n F F1 1.0 0.501238 0.809361 0.819842 1.0000\n F F2 1.0 0.498762 0.19063899999999995 0.18015800000000004 1.0000\n F F3 1.0 0.001238 0.19063900000000003 0.680158 1.0000\n F F4 1.0 0.998762 0.809361 0.319842 1.0000\n Mt Mt1 1.0 0.6418966219999999 0.5781330170000001 0.6724779209999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d4787e1-6c24-4d9f-80b6-3d33b5ebbb81", "mp_id": "mp-1104551", "action_prompt": "Insert a Cr atom in the line between atoms at indices 6 and 12, and the inserted atom must be 2.47 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural DyZn12\n_chemical_formula_sum \"Dy1 Zn12\"\n_cell_length_a 6.70345637\n_cell_length_b 6.7034563700000005\n_cell_length_c 6.70345637\n_cell_angle_alpha 98.32478853\n_cell_angle_beta 98.32478853\n_cell_angle_gamma 135.27002648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Zn Zn4 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Zn Zn5 1.0 0.0 0.35380882 0.35380882 1.0000\n Zn Zn6 1.0 0.0 0.64619118 0.64619118 1.0000\n Zn Zn7 1.0 0.64619118 0.0 0.64619118 1.0000\n Zn Zn8 1.0 0.35380881999999997 0.0 0.35380882 1.0000\n Zn Zn9 1.0 0.4999999999999998 0.2832743299999999 0.78327433 1.0000\n Zn Zn10 1.0 0.49999999999999956 0.7167256699999999 0.21672567 1.0000\n Zn Zn11 1.0 0.7167256699999996 0.4999999999999998 0.21672567 1.0000\n Zn Zn12 1.0 0.28327432999999996 0.4999999999999998 0.78327433 1.0000\n", "output": "data_image0\n_chemical_formula_structural DyZn12Cr\n_chemical_formula_sum \"Dy1 Zn12 Cr1\"\n_cell_length_a 6.70345637\n_cell_length_b 6.7034563700000005\n_cell_length_c 6.70345637\n_cell_angle_alpha 98.32478853\n_cell_angle_beta 98.32478853\n_cell_angle_gamma 135.27002648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Zn Zn4 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Zn Zn5 1.0 0.0 0.35380882 0.35380882 1.0000\n Zn Zn6 1.0 0.0 0.64619118 0.64619118 1.0000\n Zn Zn7 1.0 0.64619118 0.0 0.64619118 1.0000\n Zn Zn8 1.0 0.35380881999999997 0.0 0.35380882 1.0000\n Zn Zn9 1.0 0.4999999999999998 0.2832743299999999 0.78327433 1.0000\n Zn Zn10 1.0 0.49999999999999956 0.7167256699999999 0.21672567 1.0000\n Zn Zn11 1.0 0.7167256699999996 0.4999999999999998 0.21672567 1.0000\n Zn Zn12 1.0 0.28327432999999996 0.4999999999999998 0.78327433 1.0000\n Cr Cr1 1.0 0.25013123338999993 0.5171043680599998 0.76723560145 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64fa2998-0b56-4e3e-9e02-98bab8e1634d", "mp_id": "mp-29185", "action_prompt": "Insert a Zn atom in the line between atoms at indices 4 and 7, and the inserted atom must be 3.60 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4O6F4\n_chemical_formula_sum \"Te4 O6 F4\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4O6F4Zn\n_chemical_formula_sum \"Te4 O6 F4 Zn1\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n Zn Zn1 1.0 0.659669395 0.4750065198 0.4655472172000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d720fd7e-cd53-4ff5-b9a8-4ce89ad95c4f", "mp_id": "mp-768657", "action_prompt": "Insert a Tb atom in the line between atoms at indices 9 and 8, and the inserted atom must be 3.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4CrFe3O8\n_chemical_formula_sum \"Li4 Cr1 Fe3 O8\"\n_cell_length_a 5.17216\n_cell_length_b 5.18489142\n_cell_length_c 5.96628079\n_cell_angle_alpha 106.75661343999998\n_cell_angle_beta 89.98288698000002\n_cell_angle_gamma 99.51075713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24794 0.49968099999999993 0.375231 1.0000\n Li Li2 1.0 0.7506629999999999 0.5013539999999999 0.125703 1.0000\n Li Li3 1.0 0.249337 0.498646 0.874297 1.0000\n Li Li4 1.0 0.75206 0.500319 0.624769 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.499745 0.9995979999999999 0.24986699999999998 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.500255 0.00040199999999999595 0.750133 1.0000\n O O1 1.0 0.127766 0.771553 0.193598 1.0000\n O O2 1.0 0.8716519999999999 0.22739 0.307734 1.0000\n O O3 1.0 0.627133 0.76951 0.94202 1.0000\n O O4 1.0 0.37286699999999995 0.23048999999999997 0.05797999999999999 1.0000\n O O5 1.0 0.128348 0.77261 0.692266 1.0000\n O O6 1.0 0.872234 0.228447 0.806402 1.0000\n O O7 1.0 0.631085 0.772644 0.443418 1.0000\n O O8 1.0 0.368915 0.227356 0.556582 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4CrFe3O8Tb\n_chemical_formula_sum \"Li4 Cr1 Fe3 O8 Tb1\"\n_cell_length_a 5.17216\n_cell_length_b 5.18489142\n_cell_length_c 5.96628079\n_cell_angle_alpha 106.75661343999998\n_cell_angle_beta 89.98288698000002\n_cell_angle_gamma 99.51075713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24794 0.49968099999999993 0.375231 1.0000\n Li Li2 1.0 0.7506629999999999 0.5013539999999999 0.125703 1.0000\n Li Li3 1.0 0.249337 0.498646 0.874297 1.0000\n Li Li4 1.0 0.75206 0.500319 0.624769 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.499745 0.9995979999999999 0.24986699999999998 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.500255 0.00040199999999999595 0.750133 1.0000\n O O1 1.0 0.127766 0.771553 0.193598 1.0000\n O O2 1.0 0.8716519999999999 0.22739 0.307734 1.0000\n O O3 1.0 0.627133 0.76951 0.94202 1.0000\n O O4 1.0 0.37286699999999995 0.23048999999999997 0.05797999999999999 1.0000\n O O5 1.0 0.128348 0.77261 0.692266 1.0000\n O O6 1.0 0.872234 0.228447 0.806402 1.0000\n O O7 1.0 0.631085 0.772644 0.443418 1.0000\n O O8 1.0 0.368915 0.227356 0.556582 1.0000\n Tb Tb1 1.0 0.3739922659999999 0.591435047 0.231377016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9ef310d-03ce-422b-ac6f-f5f72642ffda", "mp_id": "mp-780652", "action_prompt": "Insert a Mo atom in the line between atoms at indices 10 and 28, and the inserted atom must be 2.62 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6P16O58\n_chemical_formula_sum \"Li8 V6 P16 O58\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6P16O58Mo\n_chemical_formula_sum \"Li8 V6 P16 O58 Mo1\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n Mo Mo1 1.0 0.9301602120000001 0.638323433 0.320175308 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1abdc611-f3d7-4f05-bf93-58f35e3a39f8", "mp_id": "mp-1199497", "action_prompt": "Insert a Cu atom in the line between atoms at indices 16 and 10, and the inserted atom must be 10.99 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Mo12I28\n_chemical_formula_sum \"Cs4 Mo12 I28\"\n_cell_length_a 11.06858183\n_cell_length_b 11.06858183\n_cell_length_c 16.974737\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Cs Cs2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cs Cs3 1.0 0.33333300000000005 0.666667 0.25 1.0000\n Cs Cs4 1.0 0.6666670000000002 0.333333 0.7499999999999998 1.0000\n Mo Mo1 1.0 0.334648 0.525964 0.8146429999999999 1.0000\n Mo Mo2 1.0 0.19131500000000004 0.665352 0.8146429999999999 1.0000\n Mo Mo3 1.0 0.474036 0.808685 0.8146429999999999 1.0000\n Mo Mo4 1.0 0.808685 0.47403599999999996 0.314643 1.0000\n Mo Mo5 1.0 0.6653520000000002 0.191315 0.314643 1.0000\n Mo Mo6 1.0 0.525964 0.334648 0.314643 1.0000\n Mo Mo7 1.0 0.665352 0.47403599999999996 0.185357 1.0000\n Mo Mo8 1.0 0.808685 0.334648 0.185357 1.0000\n Mo Mo9 1.0 0.525964 0.191315 0.185357 1.0000\n Mo Mo10 1.0 0.19131500000000004 0.525964 0.685357 1.0000\n Mo Mo11 1.0 0.33464800000000017 0.808685 0.685357 1.0000\n Mo Mo12 1.0 0.474036 0.665352 0.685357 1.0000\n I I1 1.0 0.33333300000000005 0.666667 0.9511549999999999 1.0000\n I I2 1.0 0.6666670000000002 0.333333 0.451155 1.0000\n I I3 1.0 0.6666670000000002 0.333333 0.04884499999999999 1.0000\n I I4 1.0 0.33333300000000005 0.666667 0.548845 1.0000\n I I5 1.0 0.3448820000000001 0.31438 0.909311 1.0000\n I I6 1.0 0.969498 0.655118 0.909311 1.0000\n I I7 1.0 0.6856200000000002 0.030502 0.909311 1.0000\n I I8 1.0 0.030502000000000015 0.68562 0.409311 1.0000\n I I9 1.0 0.6551180000000001 0.9694980000000001 0.409311 1.0000\n I I10 1.0 0.31438 0.344882 0.409311 1.0000\n I I11 1.0 0.655118 0.68562 0.090689 1.0000\n I I12 1.0 0.030501999999999994 0.344882 0.090689 1.0000\n I I13 1.0 0.3143800000000001 0.9694980000000001 0.090689 1.0000\n I I14 1.0 0.969498 0.31438 0.590689 1.0000\n I I15 1.0 0.3448820000000001 0.030502 0.590689 1.0000\n I I16 1.0 0.68562 0.655118 0.590689 1.0000\n I I17 1.0 0.043344999999999995 0.372141 0.819246 1.0000\n I I18 1.0 0.328795 0.9566550000000001 0.819246 1.0000\n I I19 1.0 0.627859 0.671205 0.819246 1.0000\n I I20 1.0 0.6712050000000002 0.627859 0.319246 1.0000\n I I21 1.0 0.956655 0.328795 0.319246 1.0000\n I I22 1.0 0.372141 0.043345 0.319246 1.0000\n I I23 1.0 0.956655 0.627859 0.180754 1.0000\n I I24 1.0 0.6712050000000002 0.043345 0.180754 1.0000\n I I25 1.0 0.372141 0.328795 0.180754 1.0000\n I I26 1.0 0.328795 0.372141 0.680754 1.0000\n I I27 1.0 0.043344999999999974 0.671205 0.680754 1.0000\n I I28 1.0 0.627859 0.9566550000000001 0.680754 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Mo12I28Cu\n_chemical_formula_sum \"Cs4 Mo12 I28 Cu1\"\n_cell_length_a 11.06858183\n_cell_length_b 11.06858183\n_cell_length_c 16.974737\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Cs Cs2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cs Cs3 1.0 0.33333300000000005 0.666667 0.25 1.0000\n Cs Cs4 1.0 0.6666670000000002 0.333333 0.7499999999999998 1.0000\n Mo Mo1 1.0 0.334648 0.525964 0.8146429999999999 1.0000\n Mo Mo2 1.0 0.19131500000000004 0.665352 0.8146429999999999 1.0000\n Mo Mo3 1.0 0.474036 0.808685 0.8146429999999999 1.0000\n Mo Mo4 1.0 0.808685 0.47403599999999996 0.314643 1.0000\n Mo Mo5 1.0 0.6653520000000002 0.191315 0.314643 1.0000\n Mo Mo6 1.0 0.525964 0.334648 0.314643 1.0000\n Mo Mo7 1.0 0.665352 0.47403599999999996 0.185357 1.0000\n Mo Mo8 1.0 0.808685 0.334648 0.185357 1.0000\n Mo Mo9 1.0 0.525964 0.191315 0.185357 1.0000\n Mo Mo10 1.0 0.19131500000000004 0.525964 0.685357 1.0000\n Mo Mo11 1.0 0.33464800000000017 0.808685 0.685357 1.0000\n Mo Mo12 1.0 0.474036 0.665352 0.685357 1.0000\n I I1 1.0 0.33333300000000005 0.666667 0.9511549999999999 1.0000\n I I2 1.0 0.6666670000000002 0.333333 0.451155 1.0000\n I I3 1.0 0.6666670000000002 0.333333 0.04884499999999999 1.0000\n I I4 1.0 0.33333300000000005 0.666667 0.548845 1.0000\n I I5 1.0 0.3448820000000001 0.31438 0.909311 1.0000\n I I6 1.0 0.969498 0.655118 0.909311 1.0000\n I I7 1.0 0.6856200000000002 0.030502 0.909311 1.0000\n I I8 1.0 0.030502000000000015 0.68562 0.409311 1.0000\n I I9 1.0 0.6551180000000001 0.9694980000000001 0.409311 1.0000\n I I10 1.0 0.31438 0.344882 0.409311 1.0000\n I I11 1.0 0.655118 0.68562 0.090689 1.0000\n I I12 1.0 0.030501999999999994 0.344882 0.090689 1.0000\n I I13 1.0 0.3143800000000001 0.9694980000000001 0.090689 1.0000\n I I14 1.0 0.969498 0.31438 0.590689 1.0000\n I I15 1.0 0.3448820000000001 0.030502 0.590689 1.0000\n I I16 1.0 0.68562 0.655118 0.590689 1.0000\n I I17 1.0 0.043344999999999995 0.372141 0.819246 1.0000\n I I18 1.0 0.328795 0.9566550000000001 0.819246 1.0000\n I I19 1.0 0.627859 0.671205 0.819246 1.0000\n I I20 1.0 0.6712050000000002 0.627859 0.319246 1.0000\n I I21 1.0 0.956655 0.328795 0.319246 1.0000\n I I22 1.0 0.372141 0.043345 0.319246 1.0000\n I I23 1.0 0.956655 0.627859 0.180754 1.0000\n I I24 1.0 0.6712050000000002 0.043345 0.180754 1.0000\n I I25 1.0 0.372141 0.328795 0.180754 1.0000\n I I26 1.0 0.328795 0.372141 0.680754 1.0000\n I I27 1.0 0.043344999999999974 0.671205 0.680754 1.0000\n I I28 1.0 0.627859 0.9566550000000001 0.680754 1.0000\n Cu Cu1 1.0 0.594631953 0.515066403 0.3484719739999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ffaba54-98c5-43f2-a7fa-d09e60bf8a36", "mp_id": "mp-2395", "action_prompt": "Insert a Rg atom in the line between atoms at indices 11 and 3, and the inserted atom must be 2.42 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb12Rh4\n_chemical_formula_sum \"Sb12 Rh4\"\n_cell_length_a 8.06295688\n_cell_length_b 8.06295689\n_cell_length_c 8.06295614\n_cell_angle_alpha 109.47121362999998\n_cell_angle_beta 109.47121362\n_cell_angle_gamma 109.47122396000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.4939759799999999 0.15443898 0.339537 1.0000\n Sb Sb2 1.0 0.15443898000000011 0.6604630000000004 0.81490298 1.0000\n Sb Sb3 1.0 0.3395370000000001 0.1850970200000002 0.8455610200000002 1.0000\n Sb Sb4 1.0 0.8455610200000003 0.6604630000000004 0.50602402 1.0000\n Sb Sb5 1.0 0.660463 0.81490298 0.15443898 1.0000\n Sb Sb6 1.0 0.8455610200000001 0.33953700000000014 0.18509702 1.0000\n Sb Sb7 1.0 0.6604630000000001 0.5060240200000002 0.8455610200000002 1.0000\n Sb Sb8 1.0 0.339537 0.49397598000000015 0.15443898 1.0000\n Sb Sb9 1.0 0.1544389800000002 0.33953700000000014 0.49397598 1.0000\n Sb Sb10 1.0 0.81490298 0.1544389800000001 0.660463 1.0000\n Sb Sb11 1.0 0.18509702000000008 0.8455610200000003 0.339537 1.0000\n Sb Sb12 1.0 0.5060240200000001 0.8455610200000003 0.660463 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb12Rh4Rg\n_chemical_formula_sum \"Sb12 Rh4 Rg1\"\n_cell_length_a 8.06295688\n_cell_length_b 8.06295689\n_cell_length_c 8.06295614\n_cell_angle_alpha 109.47121362999998\n_cell_angle_beta 109.47121362\n_cell_angle_gamma 109.47122396000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.4939759799999999 0.15443898 0.339537 1.0000\n Sb Sb2 1.0 0.15443898000000011 0.6604630000000004 0.81490298 1.0000\n Sb Sb3 1.0 0.3395370000000001 0.1850970200000002 0.8455610200000002 1.0000\n Sb Sb4 1.0 0.8455610200000003 0.6604630000000004 0.50602402 1.0000\n Sb Sb5 1.0 0.660463 0.81490298 0.15443898 1.0000\n Sb Sb6 1.0 0.8455610200000001 0.33953700000000014 0.18509702 1.0000\n Sb Sb7 1.0 0.6604630000000001 0.5060240200000002 0.8455610200000002 1.0000\n Sb Sb8 1.0 0.339537 0.49397598000000015 0.15443898 1.0000\n Sb Sb9 1.0 0.1544389800000002 0.33953700000000014 0.49397598 1.0000\n Sb Sb10 1.0 0.81490298 0.1544389800000001 0.660463 1.0000\n Sb Sb11 1.0 0.18509702000000008 0.8455610200000003 0.339537 1.0000\n Sb Sb12 1.0 0.5060240200000001 0.8455610200000003 0.660463 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Rg Rg1 1.0 0.7178951080000003 0.7300598555200003 0.56409307648 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d054e4c8-3df1-4f2d-9f00-327641c77098", "mp_id": "mp-1223049", "action_prompt": "Insert a Au atom in the line between atoms at indices 8 and 11, and the inserted atom must be 0.58 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Br3ClO4\n_chemical_formula_sum \"La4 Br3 Cl1 O4\"\n_cell_length_a 8.52979552\n_cell_length_b 8.52979552\n_cell_length_c 4.158477\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.62807147000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.829763 0.170237 0.0 1.0000\n La La2 1.0 0.329516 0.670484 0.0 1.0000\n La La3 1.0 0.916284 0.579555 0.4999999999999999 1.0000\n La La4 1.0 0.420445 0.083716 0.4999999999999999 1.0000\n Br Br1 1.0 0.06754499999999983 0.932455 0.0 1.0000\n Br Br2 1.0 0.185975 0.319216 0.4999999999999999 1.0000\n Br Br3 1.0 0.680784 0.814025 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.572084 0.427916 0.0 1.0000\n O O1 1.0 0.749476 0.250524 0.4999999999999999 1.0000\n O O2 1.0 0.24934500000000004 0.750655 0.4999999999999999 1.0000\n O O3 1.0 0.500373 0.00159 0.0 1.0000\n O O4 1.0 0.99841 0.499627 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Br3ClO4Au\n_chemical_formula_sum \"La4 Br3 Cl1 O4 Au1\"\n_cell_length_a 8.52979552\n_cell_length_b 8.52979552\n_cell_length_c 4.158477\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.62807147000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.829763 0.170237 0.0 1.0000\n La La2 1.0 0.329516 0.670484 0.0 1.0000\n La La3 1.0 0.916284 0.579555 0.4999999999999999 1.0000\n La La4 1.0 0.420445 0.083716 0.4999999999999999 1.0000\n Br Br1 1.0 0.06754499999999983 0.932455 0.0 1.0000\n Br Br2 1.0 0.185975 0.319216 0.4999999999999999 1.0000\n Br Br3 1.0 0.680784 0.814025 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.572084 0.427916 0.0 1.0000\n O O1 1.0 0.749476 0.250524 0.4999999999999999 1.0000\n O O2 1.0 0.24934500000000004 0.750655 0.4999999999999999 1.0000\n O O3 1.0 0.500373 0.00159 0.0 1.0000\n O O4 1.0 0.99841 0.499627 0.0 1.0000\n Au Au1 1.0 0.798267064 0.29934818799999996 0.4019999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0198731-fddc-45f6-9019-65b81a5b6c13", "mp_id": "mp-1075490", "action_prompt": "Insert a U atom in the line between atoms at indices 9 and 0, and the inserted atom must be 7.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Si12\n_chemical_formula_sum \"Mg10 Si12\"\n_cell_length_a 3.76229\n_cell_length_b 7.462234\n_cell_length_c 15.16293852\n_cell_angle_alpha 86.00713684\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9471090000000005 0.9803250000000002 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.48217400000000005 0.512258 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.9179089999999999 0.3323190000000001 1.0000\n Mg Mg4 1.0 0.0 0.162526 0.611681 1.0000\n Mg Mg5 1.0 0.0 0.23482500000000017 0.825371 1.0000\n Mg Mg6 1.0 0.0 0.771 0.142042 1.0000\n Mg Mg7 1.0 0.0 0.25633100000000003 0.38105500000000014 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.794683 0.6331640000000002 1.0000\n Mg Mg9 1.0 0.0 0.617369 0.944208 1.0000\n Mg Mg10 1.0 0.0 0.229066 0.05849800000000002 1.0000\n Si Si1 1.0 0.49999999999999994 0.517268 0.075004 1.0000\n Si Si2 1.0 0.49999999999999994 0.337651 0.9392800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.07204599999999999 0.48844400000000004 1.0000\n Si Si4 1.0 0.0 0.8384300000000003 0.48835700000000015 1.0000\n Si Si5 1.0 0.0 0.098223 0.22584600000000007 1.0000\n Si Si6 1.0 0.49999999999999994 0.791707 0.8236050000000004 1.0000\n Si Si7 1.0 0.0 0.49582600000000004 0.668898 1.0000\n Si Si8 1.0 0.0 0.619028 0.374385 1.0000\n Si Si9 1.0 0.49999999999999994 0.586317 0.270323 1.0000\n Si Si10 1.0 0.49999999999999994 0.49618200000000007 0.7700760000000003 1.0000\n Si Si11 1.0 0.0 0.9308200000000001 0.7524240000000003 1.0000\n Si Si12 1.0 0.49999999999999994 0.299883 0.20606600000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Si12U\n_chemical_formula_sum \"Mg10 Si12 U1\"\n_cell_length_a 3.76229\n_cell_length_b 7.462234\n_cell_length_c 15.16293852\n_cell_angle_alpha 86.00713684\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9471090000000005 0.9803250000000002 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.48217400000000005 0.512258 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.9179089999999999 0.3323190000000001 1.0000\n Mg Mg4 1.0 0.0 0.162526 0.611681 1.0000\n Mg Mg5 1.0 0.0 0.23482500000000017 0.825371 1.0000\n Mg Mg6 1.0 0.0 0.771 0.142042 1.0000\n Mg Mg7 1.0 0.0 0.25633100000000003 0.38105500000000014 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.794683 0.6331640000000002 1.0000\n Mg Mg9 1.0 0.0 0.617369 0.944208 1.0000\n Mg Mg10 1.0 0.0 0.229066 0.05849800000000002 1.0000\n Si Si1 1.0 0.49999999999999994 0.517268 0.075004 1.0000\n Si Si2 1.0 0.49999999999999994 0.337651 0.9392800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.07204599999999999 0.48844400000000004 1.0000\n Si Si4 1.0 0.0 0.8384300000000003 0.48835700000000015 1.0000\n Si Si5 1.0 0.0 0.098223 0.22584600000000007 1.0000\n Si Si6 1.0 0.49999999999999994 0.791707 0.8236050000000004 1.0000\n Si Si7 1.0 0.0 0.49582600000000004 0.668898 1.0000\n Si Si8 1.0 0.0 0.619028 0.374385 1.0000\n Si Si9 1.0 0.49999999999999994 0.586317 0.270323 1.0000\n Si Si10 1.0 0.49999999999999994 0.49618200000000007 0.7700760000000003 1.0000\n Si Si11 1.0 0.0 0.9308200000000001 0.7524240000000003 1.0000\n Si Si12 1.0 0.49999999999999994 0.299883 0.20606600000000008 1.0000\n U U1 1.0 0.24949999999999997 0.5873694570000002 0.5184896730000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a618a2e-2f0f-440c-8269-16b114435d81", "mp_id": "mp-771953", "action_prompt": "Insert a Eu atom in the line between atoms at indices 9 and 0, and the inserted atom must be 0.45 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16Eu\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16 Eu1\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n Eu Eu1 1.0 0.336548703 0.234774418 0.7391485640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc5511f2-5442-4d0e-983f-4801c4baedae", "mp_id": "mp-1199329", "action_prompt": "Insert a Si atom in the line between atoms at indices 9 and 1, and the inserted atom must be 4.13 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24Si\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24 Si1\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n Si Si1 1.0 0.40922942600000006 0.4908427339999999 0.279113187 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8140ada-c010-4791-aa79-d989f4b05d2d", "mp_id": "mp-1207972", "action_prompt": "Insert a No atom in the line between atoms at indices 9 and 10, and the inserted atom must be 3.26 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ti6Ge8\n_chemical_formula_sum \"U4 Ti6 Ge8\"\n_cell_length_a 7.127392\n_cell_length_b 7.019499\n_cell_length_c 7.11743261\n_cell_angle_alpha 69.97448049\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.662414 0.9429030000000002 0.67886 1.0000\n U U2 1.0 0.33758599999999983 0.057097000000000016 0.32114 1.0000\n U U3 1.0 0.162414 0.5570969999999997 0.32114 1.0000\n U U4 1.0 0.8375859999999999 0.442903 0.67886 1.0000\n Ti Ti1 1.0 0.6655479999999997 0.7504089999999998 0.249489 1.0000\n Ti Ti2 1.0 0.334452 0.24959099999999998 0.750511 1.0000\n Ti Ti3 1.0 0.165548 0.749591 0.750511 1.0000\n Ti Ti4 1.0 0.834452 0.250409 0.249489 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Ge Ge1 1.0 0.9545139999999996 0.862927 0.409482 1.0000\n Ge Ge2 1.0 0.045486 0.13707300000000003 0.590518 1.0000\n Ge Ge3 1.0 0.4545139999999998 0.6370729999999999 0.590518 1.0000\n Ge Ge4 1.0 0.545486 0.3629269999999998 0.409482 1.0000\n Ge Ge5 1.0 0.863312 0.6388819999999996 0.99651 1.0000\n Ge Ge6 1.0 0.13668799999999998 0.361118 0.00349 1.0000\n Ge Ge7 1.0 0.36331199999999986 0.861118 0.00349 1.0000\n Ge Ge8 1.0 0.6366879999999999 0.13888199999999987 0.99651 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ti6Ge8No\n_chemical_formula_sum \"U4 Ti6 Ge8 No1\"\n_cell_length_a 7.127392\n_cell_length_b 7.019499\n_cell_length_c 7.11743261\n_cell_angle_alpha 69.97448049\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.662414 0.9429030000000002 0.67886 1.0000\n U U2 1.0 0.33758599999999983 0.057097000000000016 0.32114 1.0000\n U U3 1.0 0.162414 0.5570969999999997 0.32114 1.0000\n U U4 1.0 0.8375859999999999 0.442903 0.67886 1.0000\n Ti Ti1 1.0 0.6655479999999997 0.7504089999999998 0.249489 1.0000\n Ti Ti2 1.0 0.334452 0.24959099999999998 0.750511 1.0000\n Ti Ti3 1.0 0.165548 0.749591 0.750511 1.0000\n Ti Ti4 1.0 0.834452 0.250409 0.249489 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Ge Ge1 1.0 0.9545139999999996 0.862927 0.409482 1.0000\n Ge Ge2 1.0 0.045486 0.13707300000000003 0.590518 1.0000\n Ge Ge3 1.0 0.4545139999999998 0.6370729999999999 0.590518 1.0000\n Ge Ge4 1.0 0.545486 0.3629269999999998 0.409482 1.0000\n Ge Ge5 1.0 0.863312 0.6388819999999996 0.99651 1.0000\n Ge Ge6 1.0 0.13668799999999998 0.361118 0.00349 1.0000\n Ge Ge7 1.0 0.36331199999999986 0.861118 0.00349 1.0000\n Ge Ge8 1.0 0.6366879999999999 0.13888199999999987 0.99651 1.0000\n No No1 1.0 0.7681632599999997 0.7141269299999999 0.24159438 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "297e4b47-1620-4ecc-964f-225e92fdc422", "mp_id": "mp-1226904", "action_prompt": "Insert a W atom in the line between atoms at indices 32 and 20, and the inserted atom must be 2.36 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al8Si4O22\n_chemical_formula_sum \"Ca2 Al8 Si4 O22\"\n_cell_length_a 5.4776243\n_cell_length_b 5.4776243\n_cell_length_c 12.837760639999999\n_cell_angle_alpha 89.8173835\n_cell_angle_beta 89.8173835\n_cell_angle_gamma 119.97541108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.666246 0.3328 0.752941 1.0000\n Ca Ca2 1.0 0.33280000000000004 0.6662460000000002 0.252941 1.0000\n Al Al1 1.0 0.003398 0.00783 0.646467 1.0000\n Al Al2 1.0 0.996192 0.9914010000000001 0.351811 1.0000\n Al Al3 1.0 0.00783 0.0033980000000000004 0.146467 1.0000\n Al Al4 1.0 0.9914009999999999 0.996192 0.851811 1.0000\n Al Al5 1.0 0.33241600000000004 0.6649370000000001 0.729411 1.0000\n Al Al6 1.0 0.664937 0.33241600000000004 0.22941099999999998 1.0000\n Al Al7 1.0 0.501474 0.002956000000000005 0.4985359999999998 1.0000\n Al Al8 1.0 0.0029559999999999973 0.501474 0.998536 1.0000\n Si Si1 1.0 0.9949160000000001 0.497838 0.498465 1.0000\n Si Si2 1.0 0.502874 0.497857 0.498422 1.0000\n Si Si3 1.0 0.49783800000000006 0.994916 0.998465 1.0000\n Si Si4 1.0 0.497857 0.502874 0.9984219999999999 1.0000\n O O1 1.0 0.18978100000000006 0.8367560000000002 0.077819 1.0000\n O O2 1.0 0.189293 0.351832 0.07787599999999999 1.0000\n O O3 1.0 0.648478 0.824272 0.07661799999999999 1.0000\n O O4 1.0 0.810431 0.16429900000000003 0.9221099999999999 1.0000\n O O5 1.0 0.8110190000000002 0.6476600000000001 0.921953 1.0000\n O O6 1.0 0.3536790000000001 0.17693500000000006 0.923522 1.0000\n O O7 1.0 0.836756 0.189781 0.577819 1.0000\n O O8 1.0 0.824272 0.648478 0.576618 1.0000\n O O9 1.0 0.3518319999999999 0.189293 0.577876 1.0000\n O O10 1.0 0.16429900000000003 0.8104310000000001 0.42211 1.0000\n O O11 1.0 0.17693500000000004 0.3536790000000001 0.423522 1.0000\n O O12 1.0 0.6476600000000001 0.8110190000000003 0.421953 1.0000\n O O13 1.0 0.15148200000000017 0.8482820000000001 0.748565 1.0000\n O O14 1.0 0.15042000000000008 0.3032090000000001 0.752524 1.0000\n O O15 1.0 0.6960899999999999 0.849149 0.745264 1.0000\n O O16 1.0 0.848282 0.151482 0.24856499999999995 1.0000\n O O17 1.0 0.8491490000000003 0.6960900000000002 0.24526399999999998 1.0000\n O O18 1.0 0.303209 0.15042 0.252524 1.0000\n O O19 1.0 0.32762900000000006 0.6562040000000001 0.57795 1.0000\n O O20 1.0 0.6739160000000001 0.3468070000000001 0.424741 1.0000\n O O21 1.0 0.656204 0.32762900000000006 0.07795 1.0000\n O O22 1.0 0.34680700000000003 0.6739160000000001 0.924741 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al8Si4O22W\n_chemical_formula_sum \"Ca2 Al8 Si4 O22 W1\"\n_cell_length_a 5.4776243\n_cell_length_b 5.4776243\n_cell_length_c 12.837760639999999\n_cell_angle_alpha 89.8173835\n_cell_angle_beta 89.8173835\n_cell_angle_gamma 119.97541108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.666246 0.3328 0.752941 1.0000\n Ca Ca2 1.0 0.33280000000000004 0.6662460000000002 0.252941 1.0000\n Al Al1 1.0 0.003398 0.00783 0.646467 1.0000\n Al Al2 1.0 0.996192 0.9914010000000001 0.351811 1.0000\n Al Al3 1.0 0.00783 0.0033980000000000004 0.146467 1.0000\n Al Al4 1.0 0.9914009999999999 0.996192 0.851811 1.0000\n Al Al5 1.0 0.33241600000000004 0.6649370000000001 0.729411 1.0000\n Al Al6 1.0 0.664937 0.33241600000000004 0.22941099999999998 1.0000\n Al Al7 1.0 0.501474 0.002956000000000005 0.4985359999999998 1.0000\n Al Al8 1.0 0.0029559999999999973 0.501474 0.998536 1.0000\n Si Si1 1.0 0.9949160000000001 0.497838 0.498465 1.0000\n Si Si2 1.0 0.502874 0.497857 0.498422 1.0000\n Si Si3 1.0 0.49783800000000006 0.994916 0.998465 1.0000\n Si Si4 1.0 0.497857 0.502874 0.9984219999999999 1.0000\n O O1 1.0 0.18978100000000006 0.8367560000000002 0.077819 1.0000\n O O2 1.0 0.189293 0.351832 0.07787599999999999 1.0000\n O O3 1.0 0.648478 0.824272 0.07661799999999999 1.0000\n O O4 1.0 0.810431 0.16429900000000003 0.9221099999999999 1.0000\n O O5 1.0 0.8110190000000002 0.6476600000000001 0.921953 1.0000\n O O6 1.0 0.3536790000000001 0.17693500000000006 0.923522 1.0000\n O O7 1.0 0.836756 0.189781 0.577819 1.0000\n O O8 1.0 0.824272 0.648478 0.576618 1.0000\n O O9 1.0 0.3518319999999999 0.189293 0.577876 1.0000\n O O10 1.0 0.16429900000000003 0.8104310000000001 0.42211 1.0000\n O O11 1.0 0.17693500000000004 0.3536790000000001 0.423522 1.0000\n O O12 1.0 0.6476600000000001 0.8110190000000003 0.421953 1.0000\n O O13 1.0 0.15148200000000017 0.8482820000000001 0.748565 1.0000\n O O14 1.0 0.15042000000000008 0.3032090000000001 0.752524 1.0000\n O O15 1.0 0.6960899999999999 0.849149 0.745264 1.0000\n O O16 1.0 0.848282 0.151482 0.24856499999999995 1.0000\n O O17 1.0 0.8491490000000003 0.6960900000000002 0.24526399999999998 1.0000\n O O18 1.0 0.303209 0.15042 0.252524 1.0000\n O O19 1.0 0.32762900000000006 0.6562040000000001 0.57795 1.0000\n O O20 1.0 0.6739160000000001 0.3468070000000001 0.424741 1.0000\n O O21 1.0 0.656204 0.32762900000000006 0.07795 1.0000\n O O22 1.0 0.34680700000000003 0.6739160000000001 0.924741 1.0000\n W W1 1.0 0.5872837700000002 0.4183282700000001 0.57788319 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85ebc3e0-1e05-4d5a-98bc-b96ed54f8922", "mp_id": "mp-759390", "action_prompt": "Insert a Nb atom in the line between atoms at indices 11 and 77, and the inserted atom must be 1.51 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi8P12O48\n_chemical_formula_sum \"Li12 Bi8 P12 O48\"\n_cell_length_a 9.449902\n_cell_length_b 8.813636\n_cell_length_c 12.85301105\n_cell_angle_alpha 81.95434423\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.184083 0.7202560000000001 0.94291 1.0000\n Li Li2 1.0 0.609704 0.5000000000000002 0.7499999999999998 1.0000\n Li Li3 1.0 0.184083 0.279744 0.55709 1.0000\n Li Li4 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 1.259665165006992e-17 0.4999999999999999 1.0000\n Li Li6 1.0 0.815917 0.720256 0.44291 1.0000\n Li Li7 1.0 0.888368 5.038660660027968e-17 0.7499999999999998 1.0000\n Li Li8 1.0 0.390296 0.49999999999999994 0.25 1.0000\n Li Li9 1.0 0.111632 0.0 0.25 1.0000\n Li Li10 1.0 0.0 0.0 0.0 1.0000\n Li Li11 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li12 1.0 0.815917 0.279744 0.05709 1.0000\n Bi Bi1 1.0 0.504943 0.809376 0.838936 1.0000\n Bi Bi2 1.0 0.002664 0.685962 0.659994 1.0000\n Bi Bi3 1.0 0.002664 0.31403799999999993 0.840006 1.0000\n Bi Bi4 1.0 0.504943 0.19062400000000002 0.661064 1.0000\n Bi Bi5 1.0 0.997336 0.685962 0.159994 1.0000\n Bi Bi6 1.0 0.997336 0.314038 0.340006 1.0000\n Bi Bi7 1.0 0.4950570000000001 0.809376 0.338936 1.0000\n Bi Bi8 1.0 0.4950570000000001 0.19062400000000007 0.16106399999999996 1.0000\n P P1 1.0 0.331275 0.5000000000000002 0.7499999999999998 1.0000\n P P2 1.0 0.835579 0.677581 0.9175019999999999 1.0000\n P P3 1.0 0.6615050000000002 0.8143300000000001 0.590145 1.0000\n P P4 1.0 0.161663 5.038660660027968e-17 0.7499999999999998 1.0000\n P P5 1.0 0.16442100000000004 0.677581 0.417502 1.0000\n P P6 1.0 0.6615050000000002 0.18567000000000008 0.9098549999999996 1.0000\n P P7 1.0 0.835579 0.322419 0.582498 1.0000\n P P8 1.0 0.338495 0.81433 0.090145 1.0000\n P P9 1.0 0.338495 0.18567 0.409855 1.0000\n P P10 1.0 0.16442100000000004 0.322419 0.082498 1.0000\n P P11 1.0 0.668725 0.49999999999999994 0.25 1.0000\n P P12 1.0 0.838337 0.0 0.25 1.0000\n O O1 1.0 0.24778400000000003 0.8738300000000003 0.815827 1.0000\n O O2 1.0 0.595642 0.029537000000000046 0.9011089999999998 1.0000\n O O3 1.0 0.05858800000000001 0.9345120000000002 0.669671 1.0000\n O O4 1.0 0.432895 0.559622 0.833588 1.0000\n O O5 1.0 0.24147000000000002 0.370494 0.80821 1.0000\n O O6 1.0 0.671943 0.6790970000000001 0.9367789999999999 1.0000\n O O7 1.0 0.919015 0.763834 0.998033 1.0000\n O O8 1.0 0.24147000000000002 0.6295060000000003 0.69179 1.0000\n O O9 1.0 0.05858800000000001 0.06548800000000002 0.830329 1.0000\n O O10 1.0 0.08098500000000003 0.7638340000000003 0.498033 1.0000\n O O11 1.0 0.60519 0.265588 0.004492999999999999 1.0000\n O O12 1.0 0.636721 0.704087 0.69173 1.0000\n O O13 1.0 0.404358 0.02953700000000002 0.401109 1.0000\n O O14 1.0 0.879413 0.507196 0.928901 1.0000\n O O15 1.0 0.8745810000000002 0.7705050000000001 0.81034 1.0000\n O O16 1.0 0.432895 0.44037800000000005 0.6664119999999999 1.0000\n O O17 1.0 0.125419 0.7705050000000001 0.31034 1.0000\n O O18 1.0 0.636721 0.295913 0.80827 1.0000\n O O19 1.0 0.825394 0.834422 0.566613 1.0000\n O O20 1.0 0.60519 0.734412 0.495507 1.0000\n O O21 1.0 0.24778400000000003 0.12617 0.684173 1.0000\n O O22 1.0 0.12058700000000001 0.507196 0.42890099999999987 1.0000\n O O23 1.0 0.328057 0.6790970000000001 0.436779 1.0000\n O O24 1.0 0.825394 0.16557800000000003 0.9333869999999999 1.0000\n O O25 1.0 0.671943 0.32090300000000005 0.5632209999999999 1.0000\n O O26 1.0 0.174606 0.834422 0.066613 1.0000\n O O27 1.0 0.752216 0.87383 0.31582699999999997 1.0000\n O O28 1.0 0.879413 0.492804 0.571099 1.0000\n O O29 1.0 0.174606 0.165578 0.433387 1.0000\n O O30 1.0 0.39481 0.265588 0.504493 1.0000\n O O31 1.0 0.8745810000000002 0.22949499999999998 0.68966 1.0000\n O O32 1.0 0.363279 0.704087 0.19173 1.0000\n O O33 1.0 0.567105 0.559622 0.333588 1.0000\n O O34 1.0 0.125419 0.22949500000000003 0.18965999999999997 1.0000\n O O35 1.0 0.595642 0.970463 0.5988909999999998 1.0000\n O O36 1.0 0.12058700000000001 0.492804 0.071099 1.0000\n O O37 1.0 0.363279 0.295913 0.30827 1.0000\n O O38 1.0 0.39481 0.734412 0.9955069999999999 1.0000\n O O39 1.0 0.919015 0.23616600000000001 0.501967 1.0000\n O O40 1.0 0.9414120000000001 0.9345120000000002 0.16967099999999993 1.0000\n O O41 1.0 0.75853 0.370494 0.30821 1.0000\n O O42 1.0 0.328057 0.320903 0.063221 1.0000\n O O43 1.0 0.08098500000000003 0.23616600000000001 0.001967 1.0000\n O O44 1.0 0.75853 0.6295060000000003 0.19178999999999996 1.0000\n O O45 1.0 0.567105 0.44037800000000016 0.166412 1.0000\n O O46 1.0 0.9414120000000001 0.06548799999999999 0.330329 1.0000\n O O47 1.0 0.404358 0.970463 0.09889099999999998 1.0000\n O O48 1.0 0.752216 0.12617 0.184173 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi8P12O48Nb\n_chemical_formula_sum \"Li12 Bi8 P12 O48 Nb1\"\n_cell_length_a 9.449902\n_cell_length_b 8.813636\n_cell_length_c 12.85301105\n_cell_angle_alpha 81.95434423\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.184083 0.7202560000000001 0.94291 1.0000\n Li Li2 1.0 0.609704 0.5000000000000002 0.7499999999999998 1.0000\n Li Li3 1.0 0.184083 0.279744 0.55709 1.0000\n Li Li4 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 1.259665165006992e-17 0.4999999999999999 1.0000\n Li Li6 1.0 0.815917 0.720256 0.44291 1.0000\n Li Li7 1.0 0.888368 5.038660660027968e-17 0.7499999999999998 1.0000\n Li Li8 1.0 0.390296 0.49999999999999994 0.25 1.0000\n Li Li9 1.0 0.111632 0.0 0.25 1.0000\n Li Li10 1.0 0.0 0.0 0.0 1.0000\n Li Li11 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li12 1.0 0.815917 0.279744 0.05709 1.0000\n Bi Bi1 1.0 0.504943 0.809376 0.838936 1.0000\n Bi Bi2 1.0 0.002664 0.685962 0.659994 1.0000\n Bi Bi3 1.0 0.002664 0.31403799999999993 0.840006 1.0000\n Bi Bi4 1.0 0.504943 0.19062400000000002 0.661064 1.0000\n Bi Bi5 1.0 0.997336 0.685962 0.159994 1.0000\n Bi Bi6 1.0 0.997336 0.314038 0.340006 1.0000\n Bi Bi7 1.0 0.4950570000000001 0.809376 0.338936 1.0000\n Bi Bi8 1.0 0.4950570000000001 0.19062400000000007 0.16106399999999996 1.0000\n P P1 1.0 0.331275 0.5000000000000002 0.7499999999999998 1.0000\n P P2 1.0 0.835579 0.677581 0.9175019999999999 1.0000\n P P3 1.0 0.6615050000000002 0.8143300000000001 0.590145 1.0000\n P P4 1.0 0.161663 5.038660660027968e-17 0.7499999999999998 1.0000\n P P5 1.0 0.16442100000000004 0.677581 0.417502 1.0000\n P P6 1.0 0.6615050000000002 0.18567000000000008 0.9098549999999996 1.0000\n P P7 1.0 0.835579 0.322419 0.582498 1.0000\n P P8 1.0 0.338495 0.81433 0.090145 1.0000\n P P9 1.0 0.338495 0.18567 0.409855 1.0000\n P P10 1.0 0.16442100000000004 0.322419 0.082498 1.0000\n P P11 1.0 0.668725 0.49999999999999994 0.25 1.0000\n P P12 1.0 0.838337 0.0 0.25 1.0000\n O O1 1.0 0.24778400000000003 0.8738300000000003 0.815827 1.0000\n O O2 1.0 0.595642 0.029537000000000046 0.9011089999999998 1.0000\n O O3 1.0 0.05858800000000001 0.9345120000000002 0.669671 1.0000\n O O4 1.0 0.432895 0.559622 0.833588 1.0000\n O O5 1.0 0.24147000000000002 0.370494 0.80821 1.0000\n O O6 1.0 0.671943 0.6790970000000001 0.9367789999999999 1.0000\n O O7 1.0 0.919015 0.763834 0.998033 1.0000\n O O8 1.0 0.24147000000000002 0.6295060000000003 0.69179 1.0000\n O O9 1.0 0.05858800000000001 0.06548800000000002 0.830329 1.0000\n O O10 1.0 0.08098500000000003 0.7638340000000003 0.498033 1.0000\n O O11 1.0 0.60519 0.265588 0.004492999999999999 1.0000\n O O12 1.0 0.636721 0.704087 0.69173 1.0000\n O O13 1.0 0.404358 0.02953700000000002 0.401109 1.0000\n O O14 1.0 0.879413 0.507196 0.928901 1.0000\n O O15 1.0 0.8745810000000002 0.7705050000000001 0.81034 1.0000\n O O16 1.0 0.432895 0.44037800000000005 0.6664119999999999 1.0000\n O O17 1.0 0.125419 0.7705050000000001 0.31034 1.0000\n O O18 1.0 0.636721 0.295913 0.80827 1.0000\n O O19 1.0 0.825394 0.834422 0.566613 1.0000\n O O20 1.0 0.60519 0.734412 0.495507 1.0000\n O O21 1.0 0.24778400000000003 0.12617 0.684173 1.0000\n O O22 1.0 0.12058700000000001 0.507196 0.42890099999999987 1.0000\n O O23 1.0 0.328057 0.6790970000000001 0.436779 1.0000\n O O24 1.0 0.825394 0.16557800000000003 0.9333869999999999 1.0000\n O O25 1.0 0.671943 0.32090300000000005 0.5632209999999999 1.0000\n O O26 1.0 0.174606 0.834422 0.066613 1.0000\n O O27 1.0 0.752216 0.87383 0.31582699999999997 1.0000\n O O28 1.0 0.879413 0.492804 0.571099 1.0000\n O O29 1.0 0.174606 0.165578 0.433387 1.0000\n O O30 1.0 0.39481 0.265588 0.504493 1.0000\n O O31 1.0 0.8745810000000002 0.22949499999999998 0.68966 1.0000\n O O32 1.0 0.363279 0.704087 0.19173 1.0000\n O O33 1.0 0.567105 0.559622 0.333588 1.0000\n O O34 1.0 0.125419 0.22949500000000003 0.18965999999999997 1.0000\n O O35 1.0 0.595642 0.970463 0.5988909999999998 1.0000\n O O36 1.0 0.12058700000000001 0.492804 0.071099 1.0000\n O O37 1.0 0.363279 0.295913 0.30827 1.0000\n O O38 1.0 0.39481 0.734412 0.9955069999999999 1.0000\n O O39 1.0 0.919015 0.23616600000000001 0.501967 1.0000\n O O40 1.0 0.9414120000000001 0.9345120000000002 0.16967099999999993 1.0000\n O O41 1.0 0.75853 0.370494 0.30821 1.0000\n O O42 1.0 0.328057 0.320903 0.063221 1.0000\n O O43 1.0 0.08098500000000003 0.23616600000000001 0.001967 1.0000\n O O44 1.0 0.75853 0.6295060000000003 0.19178999999999996 1.0000\n O O45 1.0 0.567105 0.44037800000000016 0.166412 1.0000\n O O46 1.0 0.9414120000000001 0.06548799999999999 0.330329 1.0000\n O O47 1.0 0.404358 0.970463 0.09889099999999998 1.0000\n O O48 1.0 0.752216 0.12617 0.184173 1.0000\n Nb Nb1 1.0 0.8642325750000001 0.19725543999999998 0.16228701499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62186528-94ee-455d-8c79-d022bfa4a26f", "mp_id": "mp-2230007", "action_prompt": "Insert a B atom in the line between atoms at indices 16 and 13, and the inserted atom must be 0.44 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4MgTi2Ag4S8\n_chemical_formula_sum \"Cs4 Mg1 Ti2 Ag4 S8\"\n_cell_length_a 6.33906844\n_cell_length_b 6.339068440000001\n_cell_length_c 13.70134139\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 84.22111217\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.82124803 0.8212480300000001 0.0 1.0000\n Cs Cs2 1.0 0.23183464 0.76816536 0.49999999999999994 1.0000\n Cs Cs3 1.0 0.7681653599999999 0.23183464000000004 0.49999999999999994 1.0000\n Cs Cs4 1.0 0.17875197 0.17875197 0.0 1.0000\n Mg Mg1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ti Ti1 1.0 0.5 0.49999999999999994 0.7452393499999999 1.0000\n Ti Ti2 1.0 0.5 0.49999999999999994 0.25476065 1.0000\n Ag Ag1 1.0 0.0 0.49999999999999994 0.7500995999999999 1.0000\n Ag Ag2 1.0 0.4999999999999999 0.0 0.7500995999999999 1.0000\n Ag Ag3 1.0 0.0 0.49999999999999994 0.2499004 1.0000\n Ag Ag4 1.0 0.4999999999999999 0.0 0.2499004 1.0000\n S S1 1.0 0.70477386 0.70477386 0.65192699 1.0000\n S S2 1.0 0.2952261400000001 0.29522614 0.65192699 1.0000\n S S3 1.0 0.70477386 0.70477386 0.34807301 1.0000\n S S4 1.0 0.70428879 0.29571121 0.13717855 1.0000\n S S5 1.0 0.29571121 0.70428879 0.86282145 1.0000\n S S6 1.0 0.2952261400000001 0.29522614 0.34807301 1.0000\n S S7 1.0 0.29571121 0.70428879 0.13717855 1.0000\n S S8 1.0 0.70428879 0.29571121 0.86282145 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4MgTi2Ag4S8B\n_chemical_formula_sum \"Cs4 Mg1 Ti2 Ag4 S8 B1\"\n_cell_length_a 6.33906844\n_cell_length_b 6.339068440000001\n_cell_length_c 13.70134139\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 84.22111217\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.82124803 0.8212480300000001 0.0 1.0000\n Cs Cs2 1.0 0.23183464 0.76816536 0.49999999999999994 1.0000\n Cs Cs3 1.0 0.7681653599999999 0.23183464000000004 0.49999999999999994 1.0000\n Cs Cs4 1.0 0.17875197 0.17875197 0.0 1.0000\n Mg Mg1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ti Ti1 1.0 0.5 0.49999999999999994 0.7452393499999999 1.0000\n Ti Ti2 1.0 0.5 0.49999999999999994 0.25476065 1.0000\n Ag Ag1 1.0 0.0 0.49999999999999994 0.7500995999999999 1.0000\n Ag Ag2 1.0 0.4999999999999999 0.0 0.7500995999999999 1.0000\n Ag Ag3 1.0 0.0 0.49999999999999994 0.2499004 1.0000\n Ag Ag4 1.0 0.4999999999999999 0.0 0.2499004 1.0000\n S S1 1.0 0.70477386 0.70477386 0.65192699 1.0000\n S S2 1.0 0.2952261400000001 0.29522614 0.65192699 1.0000\n S S3 1.0 0.70477386 0.70477386 0.34807301 1.0000\n S S4 1.0 0.70428879 0.29571121 0.13717855 1.0000\n S S5 1.0 0.29571121 0.70428879 0.86282145 1.0000\n S S6 1.0 0.2952261400000001 0.29522614 0.34807301 1.0000\n S S7 1.0 0.29571121 0.70428879 0.13717855 1.0000\n S S8 1.0 0.70428879 0.29571121 0.86282145 1.0000\n B B1 1.0 0.3423241278 0.34232412780000004 0.34807301 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a81bca5-ef1c-41e2-babf-4cbb01922eed", "mp_id": "mp-1228248", "action_prompt": "Insert a Ag atom in the line between atoms at indices 3 and 29, and the inserted atom must be 1.96 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4NdYCu8O16\n_chemical_formula_sum \"Ba4 Nd1 Y1 Cu8 O16\"\n_cell_length_a 3.922374\n_cell_length_b 3.926894\n_cell_length_c 27.543314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.136486 1.0000\n Ba Ba2 1.0 0.0 0.49999999999999994 0.636601 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.363399 1.0000\n Ba Ba4 1.0 0.4999999999999998 0.49999999999999994 0.8635140000000002 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.062376 1.0000\n Cu Cu2 1.0 0.4999999999999998 0.0 0.56315 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.43685 1.0000\n Cu Cu4 1.0 0.0 0.0 0.937624 1.0000\n Cu Cu5 1.0 0.0 0.0 0.212571 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.0 0.7125800000000002 1.0000\n Cu Cu7 1.0 0.4999999999999998 0.0 0.28742 1.0000\n Cu Cu8 1.0 0.0 0.0 0.787429 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.21855100000000002 1.0000\n O O2 1.0 0.0 0.0 0.718588 1.0000\n O O3 1.0 0.0 0.0 0.281412 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.781449 1.0000\n O O5 1.0 0.4999999999999998 0.0 0.05263 1.0000\n O O6 1.0 0.0 0.0 0.554973 1.0000\n O O7 1.0 0.0 0.0 0.4450270000000001 1.0000\n O O8 1.0 0.4999999999999998 0.0 0.94737 1.0000\n O O9 1.0 0.0 0.0 0.145529 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.6456750000000002 1.0000\n O O11 1.0 0.4999999999999998 0.0 0.35432500000000006 1.0000\n O O12 1.0 0.0 0.0 0.8544710000000001 1.0000\n O O13 1.0 0.0 0.49999999999999994 0.05270000000000001 1.0000\n O O14 1.0 0.4999999999999998 0.49999999999999994 0.555001 1.0000\n O O15 1.0 0.4999999999999998 0.49999999999999994 0.444999 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.9473 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4NdYCu8O16Ag\n_chemical_formula_sum \"Ba4 Nd1 Y1 Cu8 O16 Ag1\"\n_cell_length_a 3.922374\n_cell_length_b 3.926894\n_cell_length_c 27.543314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.136486 1.0000\n Ba Ba2 1.0 0.0 0.49999999999999994 0.636601 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.363399 1.0000\n Ba Ba4 1.0 0.4999999999999998 0.49999999999999994 0.8635140000000002 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.062376 1.0000\n Cu Cu2 1.0 0.4999999999999998 0.0 0.56315 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.43685 1.0000\n Cu Cu4 1.0 0.0 0.0 0.937624 1.0000\n Cu Cu5 1.0 0.0 0.0 0.212571 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.0 0.7125800000000002 1.0000\n Cu Cu7 1.0 0.4999999999999998 0.0 0.28742 1.0000\n Cu Cu8 1.0 0.0 0.0 0.787429 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.21855100000000002 1.0000\n O O2 1.0 0.0 0.0 0.718588 1.0000\n O O3 1.0 0.0 0.0 0.281412 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.781449 1.0000\n O O5 1.0 0.4999999999999998 0.0 0.05263 1.0000\n O O6 1.0 0.0 0.0 0.554973 1.0000\n O O7 1.0 0.0 0.0 0.4450270000000001 1.0000\n O O8 1.0 0.4999999999999998 0.0 0.94737 1.0000\n O O9 1.0 0.0 0.0 0.145529 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.6456750000000002 1.0000\n O O11 1.0 0.4999999999999998 0.0 0.35432500000000006 1.0000\n O O12 1.0 0.0 0.0 0.8544710000000001 1.0000\n O O13 1.0 0.0 0.49999999999999994 0.05270000000000001 1.0000\n O O14 1.0 0.4999999999999998 0.49999999999999994 0.555001 1.0000\n O O15 1.0 0.4999999999999998 0.49999999999999994 0.444999 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.9473 1.0000\n Ag Ag1 1.0 0.17699999999999994 0.49999999999999994 0.9176397560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b315f2cd-fadb-4eef-831e-b28a73dbbd00", "mp_id": "mp-676599", "action_prompt": "Insert a Sb atom in the line between atoms at indices 9 and 3, and the inserted atom must be 3.59 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu8NO11\n_chemical_formula_sum \"Cu8 N1 O11\"\n_cell_length_a 6.94565887\n_cell_length_b 6.817023109999999\n_cell_length_c 6.544039990000001\n_cell_angle_alpha 62.60415246\n_cell_angle_beta 60.6223808\n_cell_angle_gamma 56.77346674999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49836 0.49836 0.00164 1.0000\n Cu Cu2 1.0 0.499462 0.992602 0.007398 1.0000\n Cu Cu3 1.0 0.9926019999999998 0.49946199999999996 0.500538 1.0000\n Cu Cu4 1.0 0.12081299999999986 0.12081299999999992 0.8791870000000003 1.0000\n Cu Cu5 1.0 0.9987429999999998 0.498677 0.001257 1.0000\n Cu Cu6 1.0 0.49867699999999987 0.9987430000000002 0.5013230000000001 1.0000\n Cu Cu7 1.0 0.99836 0.9983600000000001 0.50164 1.0000\n Cu Cu8 1.0 0.88489 0.88489 0.11511 1.0000\n N N1 1.0 0.504603 0.504603 0.495397 1.0000\n O O1 1.0 0.43323199999999995 0.8517589999999999 0.853715 1.0000\n O O2 1.0 0.8495090000000001 0.862078 0.43306400000000006 1.0000\n O O3 1.0 0.8517589999999999 0.433232 0.861294 1.0000\n O O4 1.0 0.862078 0.8495090000000001 0.855349 1.0000\n O O5 1.0 0.327309 0.561093 0.438907 1.0000\n O O6 1.0 0.5610929999999998 0.32730900000000007 0.672691 1.0000\n O O7 1.0 0.629552 0.629552 0.370448 1.0000\n O O8 1.0 0.138706 0.14628500000000003 0.148241 1.0000\n O O9 1.0 0.144651 0.566936 0.13792200000000002 1.0000\n O O10 1.0 0.146285 0.1387059999999999 0.5667680000000002 1.0000\n O O11 1.0 0.566936 0.144651 0.15049100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu8NO11Sb\n_chemical_formula_sum \"Cu8 N1 O11 Sb1\"\n_cell_length_a 6.94565887\n_cell_length_b 6.817023109999999\n_cell_length_c 6.544039990000001\n_cell_angle_alpha 62.60415246\n_cell_angle_beta 60.6223808\n_cell_angle_gamma 56.77346674999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49836 0.49836 0.00164 1.0000\n Cu Cu2 1.0 0.499462 0.992602 0.007398 1.0000\n Cu Cu3 1.0 0.9926019999999998 0.49946199999999996 0.500538 1.0000\n Cu Cu4 1.0 0.12081299999999986 0.12081299999999992 0.8791870000000003 1.0000\n Cu Cu5 1.0 0.9987429999999998 0.498677 0.001257 1.0000\n Cu Cu6 1.0 0.49867699999999987 0.9987430000000002 0.5013230000000001 1.0000\n Cu Cu7 1.0 0.99836 0.9983600000000001 0.50164 1.0000\n Cu Cu8 1.0 0.88489 0.88489 0.11511 1.0000\n N N1 1.0 0.504603 0.504603 0.495397 1.0000\n O O1 1.0 0.43323199999999995 0.8517589999999999 0.853715 1.0000\n O O2 1.0 0.8495090000000001 0.862078 0.43306400000000006 1.0000\n O O3 1.0 0.8517589999999999 0.433232 0.861294 1.0000\n O O4 1.0 0.862078 0.8495090000000001 0.855349 1.0000\n O O5 1.0 0.327309 0.561093 0.438907 1.0000\n O O6 1.0 0.5610929999999998 0.32730900000000007 0.672691 1.0000\n O O7 1.0 0.629552 0.629552 0.370448 1.0000\n O O8 1.0 0.138706 0.14628500000000003 0.148241 1.0000\n O O9 1.0 0.144651 0.566936 0.13792200000000002 1.0000\n O O10 1.0 0.146285 0.1387059999999999 0.5667680000000002 1.0000\n O O11 1.0 0.566936 0.144651 0.15049100000000004 1.0000\n Sb Sb1 1.0 0.25640284599999985 0.4380435639999999 0.8681321520000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e4ca15e-0161-46d9-9d03-445a7703be43", "mp_id": "mp-1202750", "action_prompt": "Insert a La atom in the line between atoms at indices 31 and 14, and the inserted atom must be 0.88 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd5P12Ru19\n_chemical_formula_sum \"Nd5 P12 Ru19\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd5P12Ru19La\n_chemical_formula_sum \"Nd5 P12 Ru19 La1\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n La La1 1.0 0.43957759999999996 0.150752736 0.4479999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08f86a30-ec47-4bab-b706-85a473a4fc24", "mp_id": "mp-1048365", "action_prompt": "Insert a W atom in the line between atoms at indices 7 and 2, and the inserted atom must be 2.08 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Cu3O6\n_chemical_formula_sum \"Y2 Cu3 O6\"\n_cell_length_a 18.52778685\n_cell_length_b 6.30067658\n_cell_length_c 6.30067686\n_cell_angle_alpha 32.74254941000001\n_cell_angle_beta 31.96551137\n_cell_angle_gamma 31.96550588999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.487602 0.517885 0.517885 1.0000\n Y Y2 1.0 0.845731 0.482115 0.48211500000000007 1.0000\n Cu Cu1 1.0 0.999489 0.000615 0.000615 1.0000\n Cu Cu2 1.0 0.3338439999999999 0.999385 0.999385 1.0000\n Cu Cu3 1.0 0.666667 0.0 0.0 1.0000\n O O1 1.0 0.314385 0.8855679999999998 0.8855680000000002 1.0000\n O O2 1.0 0.6333850000000001 0.8950529999999999 0.895053 1.0000\n O O3 1.0 0.945818 0.9342900000000002 0.93429 1.0000\n O O4 1.0 0.018948000000000007 0.114432 0.114432 1.0000\n O O5 1.0 0.387516 0.06571 0.06571 1.0000\n O O6 1.0 0.699948 0.104947 0.104947 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Cu3O6W\n_chemical_formula_sum \"Y2 Cu3 O6 W1\"\n_cell_length_a 18.52778685\n_cell_length_b 6.30067658\n_cell_length_c 6.30067686\n_cell_angle_alpha 32.74254941000001\n_cell_angle_beta 31.96551137\n_cell_angle_gamma 31.96550588999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.487602 0.517885 0.517885 1.0000\n Y Y2 1.0 0.845731 0.482115 0.48211500000000007 1.0000\n Cu Cu1 1.0 0.999489 0.000615 0.000615 1.0000\n Cu Cu2 1.0 0.3338439999999999 0.999385 0.999385 1.0000\n Cu Cu3 1.0 0.666667 0.0 0.0 1.0000\n O O1 1.0 0.314385 0.8855679999999998 0.8855680000000002 1.0000\n O O2 1.0 0.6333850000000001 0.8950529999999999 0.895053 1.0000\n O O3 1.0 0.945818 0.9342900000000002 0.93429 1.0000\n O O4 1.0 0.018948000000000007 0.114432 0.114432 1.0000\n O O5 1.0 0.387516 0.06571 0.06571 1.0000\n O O6 1.0 0.699948 0.104947 0.104947 1.0000\n W W1 1.0 0.9565522000000001 0.7475550000000002 0.7475549999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4ea4bc0-176e-4197-be22-404166dfadf1", "mp_id": "mp-775212", "action_prompt": "Insert a Tm atom in the line between atoms at indices 10 and 4, and the inserted atom must be 0.70 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2V4P6O24\n_chemical_formula_sum \"Mn2 V4 P6 O24\"\n_cell_length_a 8.63937039\n_cell_length_b 8.639370389999998\n_cell_length_c 8.63937038\n_cell_angle_alpha 59.98629868\n_cell_angle_beta 59.98629868\n_cell_angle_gamma 59.986289840000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n V V1 1.0 0.8561770000000001 0.8561769999999997 0.8561770000000001 1.0000\n V V2 1.0 0.6438230000000001 0.643823 0.643823 1.0000\n V V3 1.0 0.3561769999999999 0.356177 0.3561770000000002 1.0000\n V V4 1.0 0.14382299999999984 0.143823 0.143823 1.0000\n P P1 1.0 0.5413789999999998 0.958621 0.25 1.0000\n P P2 1.0 0.24999999999999994 0.541379 0.958621 1.0000\n P P3 1.0 0.958621 0.24999999999999992 0.541379 1.0000\n P P4 1.0 0.041379000000000055 0.7499999999999999 0.458621 1.0000\n P P5 1.0 0.75 0.458621 0.04137900000000002 1.0000\n P P6 1.0 0.458621 0.041379000000000034 0.75 1.0000\n O O1 1.0 0.49512799999999985 0.881578 0.692426 1.0000\n O O2 1.0 0.881578 0.692426 0.495128 1.0000\n O O3 1.0 0.735716 0.940938 0.085756 1.0000\n O O4 1.0 0.6924259999999998 0.49512799999999985 0.8815780000000003 1.0000\n O O5 1.0 0.3815779999999998 0.995128 0.19242600000000004 1.0000\n O O6 1.0 0.5590619999999995 0.764284 0.41424400000000017 1.0000\n O O7 1.0 0.08575599999999978 0.735716 0.9409380000000004 1.0000\n O O8 1.0 0.414244 0.559062 0.764284 1.0000\n O O9 1.0 0.004872000000000021 0.807574 0.618422 1.0000\n O O10 1.0 0.764284 0.414244 0.559062 1.0000\n O O11 1.0 0.05906200000000001 0.914244 0.264284 1.0000\n O O12 1.0 0.8075739999999999 0.618422 0.004872000000000002 1.0000\n O O13 1.0 0.1924259999999999 0.3815779999999999 0.9951280000000002 1.0000\n O O14 1.0 0.940938 0.08575599999999997 0.7357160000000001 1.0000\n O O15 1.0 0.2357159999999999 0.585756 0.44093800000000016 1.0000\n O O16 1.0 0.995128 0.19242599999999999 0.381578 1.0000\n O O17 1.0 0.585756 0.440938 0.235716 1.0000\n O O18 1.0 0.914244 0.264284 0.059062000000000024 1.0000\n O O19 1.0 0.440938 0.23571599999999995 0.585756 1.0000\n O O20 1.0 0.618422 0.004871999999999858 0.8075740000000003 1.0000\n O O21 1.0 0.307574 0.504872 0.11842200000000004 1.0000\n O O22 1.0 0.26428399999999996 0.05906199999999998 0.9142440000000001 1.0000\n O O23 1.0 0.11842200000000001 0.30757399999999996 0.5048720000000001 1.0000\n O O24 1.0 0.504872 0.11842199999999996 0.3075740000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2V4P6O24Tm\n_chemical_formula_sum \"Mn2 V4 P6 O24 Tm1\"\n_cell_length_a 8.63937039\n_cell_length_b 8.639370389999998\n_cell_length_c 8.63937038\n_cell_angle_alpha 59.98629868\n_cell_angle_beta 59.98629868\n_cell_angle_gamma 59.986289840000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n V V1 1.0 0.8561770000000001 0.8561769999999997 0.8561770000000001 1.0000\n V V2 1.0 0.6438230000000001 0.643823 0.643823 1.0000\n V V3 1.0 0.3561769999999999 0.356177 0.3561770000000002 1.0000\n V V4 1.0 0.14382299999999984 0.143823 0.143823 1.0000\n P P1 1.0 0.5413789999999998 0.958621 0.25 1.0000\n P P2 1.0 0.24999999999999994 0.541379 0.958621 1.0000\n P P3 1.0 0.958621 0.24999999999999992 0.541379 1.0000\n P P4 1.0 0.041379000000000055 0.7499999999999999 0.458621 1.0000\n P P5 1.0 0.75 0.458621 0.04137900000000002 1.0000\n P P6 1.0 0.458621 0.041379000000000034 0.75 1.0000\n O O1 1.0 0.49512799999999985 0.881578 0.692426 1.0000\n O O2 1.0 0.881578 0.692426 0.495128 1.0000\n O O3 1.0 0.735716 0.940938 0.085756 1.0000\n O O4 1.0 0.6924259999999998 0.49512799999999985 0.8815780000000003 1.0000\n O O5 1.0 0.3815779999999998 0.995128 0.19242600000000004 1.0000\n O O6 1.0 0.5590619999999995 0.764284 0.41424400000000017 1.0000\n O O7 1.0 0.08575599999999978 0.735716 0.9409380000000004 1.0000\n O O8 1.0 0.414244 0.559062 0.764284 1.0000\n O O9 1.0 0.004872000000000021 0.807574 0.618422 1.0000\n O O10 1.0 0.764284 0.414244 0.559062 1.0000\n O O11 1.0 0.05906200000000001 0.914244 0.264284 1.0000\n O O12 1.0 0.8075739999999999 0.618422 0.004872000000000002 1.0000\n O O13 1.0 0.1924259999999999 0.3815779999999999 0.9951280000000002 1.0000\n O O14 1.0 0.940938 0.08575599999999997 0.7357160000000001 1.0000\n O O15 1.0 0.2357159999999999 0.585756 0.44093800000000016 1.0000\n O O16 1.0 0.995128 0.19242599999999999 0.381578 1.0000\n O O17 1.0 0.585756 0.440938 0.235716 1.0000\n O O18 1.0 0.914244 0.264284 0.059062000000000024 1.0000\n O O19 1.0 0.440938 0.23571599999999995 0.585756 1.0000\n O O20 1.0 0.618422 0.004871999999999858 0.8075740000000003 1.0000\n O O21 1.0 0.307574 0.504872 0.11842200000000004 1.0000\n O O22 1.0 0.26428399999999996 0.05906199999999998 0.9142440000000001 1.0000\n O O23 1.0 0.11842200000000001 0.30757399999999996 0.5048720000000001 1.0000\n O O24 1.0 0.504872 0.11842199999999996 0.3075740000000001 1.0000\n Tm Tm1 1.0 0.667690993 0.43721020400000005 0.10717178200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32895111-dbb1-4ed2-82fb-4f9eed4b9f07", "mp_id": "mp-1245687", "action_prompt": "Insert a Sn atom in the line between atoms at indices 21 and 31, and the inserted atom must be 3.76 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta16Te12N8\n_chemical_formula_sum \"Ta16 Te12 N8\"\n_cell_length_a 5.530197\n_cell_length_b 10.747467\n_cell_length_c 15.00584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.6305310000000001 0.25 0.903937 1.0000\n Ta Ta2 1.0 0.130531 0.25 0.5960629999999999 1.0000\n Ta Ta3 1.0 0.36946900000000005 0.75 0.096063 1.0000\n Ta Ta4 1.0 0.869469 0.75 0.4039369999999998 1.0000\n Ta Ta5 1.0 0.6251790000000002 0.25 0.5341779999999997 1.0000\n Ta Ta6 1.0 0.125179 0.25 0.965822 1.0000\n Ta Ta7 1.0 0.374821 0.75 0.4658219999999999 1.0000\n Ta Ta8 1.0 0.874821 0.75 0.034178 1.0000\n Ta Ta9 1.0 0.756576 0.460713 0.018338999999999998 1.0000\n Ta Ta10 1.0 0.256576 0.039287 0.48166099999999984 1.0000\n Ta Ta11 1.0 0.24342400000000006 0.9607129999999999 0.9816609999999997 1.0000\n Ta Ta12 1.0 0.743424 0.5392869999999998 0.518339 1.0000\n Ta Ta13 1.0 0.24342400000000006 0.5392869999999998 0.9816609999999997 1.0000\n Ta Ta14 1.0 0.743424 0.9607129999999999 0.518339 1.0000\n Ta Ta15 1.0 0.756576 0.039287 0.018338999999999998 1.0000\n Ta Ta16 1.0 0.256576 0.460713 0.48166099999999984 1.0000\n Te Te1 1.0 0.87046 0.25 0.128059 1.0000\n Te Te2 1.0 0.37046 0.25 0.371941 1.0000\n Te Te3 1.0 0.12954 0.75 0.8719409999999997 1.0000\n Te Te4 1.0 0.6295400000000001 0.75 0.628059 1.0000\n Te Te5 1.0 0.5467580000000001 0.564083 0.3402839999999999 1.0000\n Te Te6 1.0 0.046758 0.9359169999999999 0.1597159999999999 1.0000\n Te Te7 1.0 0.45324200000000003 0.064083 0.659716 1.0000\n Te Te8 1.0 0.9532420000000001 0.435917 0.8402839999999997 1.0000\n Te Te9 1.0 0.45324200000000003 0.435917 0.659716 1.0000\n Te Te10 1.0 0.9532420000000001 0.064083 0.8402839999999997 1.0000\n Te Te11 1.0 0.5467580000000001 0.9359169999999999 0.3402839999999999 1.0000\n Te Te12 1.0 0.046758 0.564083 0.1597159999999999 1.0000\n N N1 1.0 0.5705100000000001 0.6211 0.031636 1.0000\n N N2 1.0 0.07051000000000002 0.8789 0.46836399999999995 1.0000\n N N3 1.0 0.42949000000000004 0.1211 0.9683639999999997 1.0000\n N N4 1.0 0.92949 0.37889999999999996 0.531636 1.0000\n N N5 1.0 0.42949000000000004 0.37889999999999996 0.9683639999999997 1.0000\n N N6 1.0 0.92949 0.1211 0.531636 1.0000\n N N7 1.0 0.5705100000000001 0.8789 0.031636 1.0000\n N N8 1.0 0.07051000000000002 0.6211 0.46836399999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta16Te12N8Sn\n_chemical_formula_sum \"Ta16 Te12 N8 Sn1\"\n_cell_length_a 5.530197\n_cell_length_b 10.747467\n_cell_length_c 15.00584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.6305310000000001 0.25 0.903937 1.0000\n Ta Ta2 1.0 0.130531 0.25 0.5960629999999999 1.0000\n Ta Ta3 1.0 0.36946900000000005 0.75 0.096063 1.0000\n Ta Ta4 1.0 0.869469 0.75 0.4039369999999998 1.0000\n Ta Ta5 1.0 0.6251790000000002 0.25 0.5341779999999997 1.0000\n Ta Ta6 1.0 0.125179 0.25 0.965822 1.0000\n Ta Ta7 1.0 0.374821 0.75 0.4658219999999999 1.0000\n Ta Ta8 1.0 0.874821 0.75 0.034178 1.0000\n Ta Ta9 1.0 0.756576 0.460713 0.018338999999999998 1.0000\n Ta Ta10 1.0 0.256576 0.039287 0.48166099999999984 1.0000\n Ta Ta11 1.0 0.24342400000000006 0.9607129999999999 0.9816609999999997 1.0000\n Ta Ta12 1.0 0.743424 0.5392869999999998 0.518339 1.0000\n Ta Ta13 1.0 0.24342400000000006 0.5392869999999998 0.9816609999999997 1.0000\n Ta Ta14 1.0 0.743424 0.9607129999999999 0.518339 1.0000\n Ta Ta15 1.0 0.756576 0.039287 0.018338999999999998 1.0000\n Ta Ta16 1.0 0.256576 0.460713 0.48166099999999984 1.0000\n Te Te1 1.0 0.87046 0.25 0.128059 1.0000\n Te Te2 1.0 0.37046 0.25 0.371941 1.0000\n Te Te3 1.0 0.12954 0.75 0.8719409999999997 1.0000\n Te Te4 1.0 0.6295400000000001 0.75 0.628059 1.0000\n Te Te5 1.0 0.5467580000000001 0.564083 0.3402839999999999 1.0000\n Te Te6 1.0 0.046758 0.9359169999999999 0.1597159999999999 1.0000\n Te Te7 1.0 0.45324200000000003 0.064083 0.659716 1.0000\n Te Te8 1.0 0.9532420000000001 0.435917 0.8402839999999997 1.0000\n Te Te9 1.0 0.45324200000000003 0.435917 0.659716 1.0000\n Te Te10 1.0 0.9532420000000001 0.064083 0.8402839999999997 1.0000\n Te Te11 1.0 0.5467580000000001 0.9359169999999999 0.3402839999999999 1.0000\n Te Te12 1.0 0.046758 0.564083 0.1597159999999999 1.0000\n N N1 1.0 0.5705100000000001 0.6211 0.031636 1.0000\n N N2 1.0 0.07051000000000002 0.8789 0.46836399999999995 1.0000\n N N3 1.0 0.42949000000000004 0.1211 0.9683639999999997 1.0000\n N N4 1.0 0.92949 0.37889999999999996 0.531636 1.0000\n N N5 1.0 0.42949000000000004 0.37889999999999996 0.9683639999999997 1.0000\n N N6 1.0 0.92949 0.1211 0.531636 1.0000\n N N7 1.0 0.5705100000000001 0.8789 0.031636 1.0000\n N N8 1.0 0.07051000000000002 0.6211 0.46836399999999995 1.0000\n Sn Sn1 1.0 0.39543714 0.7158952849999999 0.3066243999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "166e7fe8-923f-4cf4-9134-72802a12d1fd", "mp_id": "mp-556409", "action_prompt": "Insert a Es atom in the line between atoms at indices 31 and 14, and the inserted atom must be 4.60 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba7Ca2Mn5O20\n_chemical_formula_sum \"Ba7 Ca2 Mn5 O20\"\n_cell_length_a 17.75532635\n_cell_length_b 17.75532635\n_cell_length_c 17.75532621\n_cell_angle_alpha 19.146729829999988\n_cell_angle_beta 19.146729830000023\n_cell_angle_gamma 19.14673065999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8543320000000002 0.854332 0.854332 1.0000\n Ba Ba2 1.0 0.14566800000000013 0.14566799999999994 0.145668 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.3879229999999999 0.387923 0.387923 1.0000\n Ba Ba5 1.0 0.77325 0.7732499999999999 0.77325 1.0000\n Ba Ba6 1.0 0.22674999999999998 0.22675 0.22675000000000003 1.0000\n Ba Ba7 1.0 0.6120769999999999 0.612077 0.612077 1.0000\n Ca Ca1 1.0 0.07455 0.07454999999999999 0.07455 1.0000\n Ca Ca2 1.0 0.92545 0.9254500000000001 0.92545 1.0000\n Mn Mn1 1.0 0.6970139999999999 0.697014 0.697014 1.0000\n Mn Mn2 1.0 0.30298599999999987 0.302986 0.302986 1.0000\n Mn Mn3 1.0 0.549431 0.549431 0.549431 1.0000\n Mn Mn4 1.0 0.450569 0.450569 0.45056900000000005 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.7229240000000001 0.262221 0.722924 1.0000\n O O2 1.0 0.39209999999999995 0.867167 0.867167 1.0000\n O O3 1.0 0.26222099999999987 0.7229240000000001 0.722924 1.0000\n O O4 1.0 0.8671669999999997 0.8671670000000001 0.3921 1.0000\n O O5 1.0 0.7377789999999999 0.277076 0.277076 1.0000\n O O6 1.0 0.3768159999999999 0.8166100000000001 0.376816 1.0000\n O O7 1.0 0.81661 0.376816 0.376816 1.0000\n O O8 1.0 0.6231840000000001 0.18339 0.623184 1.0000\n O O9 1.0 0.722924 0.722924 0.262221 1.0000\n O O10 1.0 0.277076 0.737779 0.277076 1.0000\n O O11 1.0 0.664771 0.664771 0.664771 1.0000\n O O12 1.0 0.13283299999999998 0.6079 0.132833 1.0000\n O O13 1.0 0.3768160000000001 0.376816 0.81661 1.0000\n O O14 1.0 0.8671670000000001 0.3920999999999999 0.867167 1.0000\n O O15 1.0 0.13283300000000006 0.13283299999999995 0.6079 1.0000\n O O16 1.0 0.1833900000000001 0.623184 0.623184 1.0000\n O O17 1.0 0.6078999999999999 0.132833 0.132833 1.0000\n O O18 1.0 0.33522900000000017 0.3352289999999999 0.335229 1.0000\n O O19 1.0 0.6231840000000001 0.623184 0.18339 1.0000\n O O20 1.0 0.277076 0.277076 0.737779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba7Ca2Mn5O20Es\n_chemical_formula_sum \"Ba7 Ca2 Mn5 O20 Es1\"\n_cell_length_a 17.75532635\n_cell_length_b 17.75532635\n_cell_length_c 17.75532621\n_cell_angle_alpha 19.146729829999988\n_cell_angle_beta 19.146729830000023\n_cell_angle_gamma 19.14673065999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8543320000000002 0.854332 0.854332 1.0000\n Ba Ba2 1.0 0.14566800000000013 0.14566799999999994 0.145668 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.3879229999999999 0.387923 0.387923 1.0000\n Ba Ba5 1.0 0.77325 0.7732499999999999 0.77325 1.0000\n Ba Ba6 1.0 0.22674999999999998 0.22675 0.22675000000000003 1.0000\n Ba Ba7 1.0 0.6120769999999999 0.612077 0.612077 1.0000\n Ca Ca1 1.0 0.07455 0.07454999999999999 0.07455 1.0000\n Ca Ca2 1.0 0.92545 0.9254500000000001 0.92545 1.0000\n Mn Mn1 1.0 0.6970139999999999 0.697014 0.697014 1.0000\n Mn Mn2 1.0 0.30298599999999987 0.302986 0.302986 1.0000\n Mn Mn3 1.0 0.549431 0.549431 0.549431 1.0000\n Mn Mn4 1.0 0.450569 0.450569 0.45056900000000005 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.7229240000000001 0.262221 0.722924 1.0000\n O O2 1.0 0.39209999999999995 0.867167 0.867167 1.0000\n O O3 1.0 0.26222099999999987 0.7229240000000001 0.722924 1.0000\n O O4 1.0 0.8671669999999997 0.8671670000000001 0.3921 1.0000\n O O5 1.0 0.7377789999999999 0.277076 0.277076 1.0000\n O O6 1.0 0.3768159999999999 0.8166100000000001 0.376816 1.0000\n O O7 1.0 0.81661 0.376816 0.376816 1.0000\n O O8 1.0 0.6231840000000001 0.18339 0.623184 1.0000\n O O9 1.0 0.722924 0.722924 0.262221 1.0000\n O O10 1.0 0.277076 0.737779 0.277076 1.0000\n O O11 1.0 0.664771 0.664771 0.664771 1.0000\n O O12 1.0 0.13283299999999998 0.6079 0.132833 1.0000\n O O13 1.0 0.3768160000000001 0.376816 0.81661 1.0000\n O O14 1.0 0.8671670000000001 0.3920999999999999 0.867167 1.0000\n O O15 1.0 0.13283300000000006 0.13283299999999995 0.6079 1.0000\n O O16 1.0 0.1833900000000001 0.623184 0.623184 1.0000\n O O17 1.0 0.6078999999999999 0.132833 0.132833 1.0000\n O O18 1.0 0.33522900000000017 0.3352289999999999 0.335229 1.0000\n O O19 1.0 0.6231840000000001 0.623184 0.18339 1.0000\n O O20 1.0 0.277076 0.277076 0.737779 1.0000\n Es Es1 1.0 0.47983923500000025 0.30799701599999985 0.47983923500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1876a6e3-565e-43ee-9487-448306cc8a20", "mp_id": "mp-1221261", "action_prompt": "Insert a Cl atom in the line between atoms at indices 16 and 24, and the inserted atom must be 2.11 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3CaSc3ZnSi8O24\n_chemical_formula_sum \"Na3 Ca1 Sc3 Zn1 Si8 O24\"\n_cell_length_a 9.127381\n_cell_length_b 5.376768\n_cell_length_c 9.8600124\n_cell_angle_alpha 75.33170251\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8054150000000001 0.5 0.4999999999999999 1.0000\n Na Na2 1.0 0.3002540000000001 0.0 0.0 1.0000\n Na Na3 1.0 0.194611 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.7033930000000002 0.4999999999999999 0.0 1.0000\n Sc Sc1 1.0 0.3928 0.5 0.4999999999999999 1.0000\n Sc Sc2 1.0 0.606167 0.0 0.4999999999999999 1.0000\n Sc Sc3 1.0 0.101442 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.901726 0.0 0.0 1.0000\n Si Si1 1.0 0.087087 0.700625 0.288855 1.0000\n Si Si2 1.0 0.589183 0.19848199999999996 0.789794 1.0000\n Si Si3 1.0 0.087087 0.29937499999999995 0.711145 1.0000\n Si Si4 1.0 0.589183 0.8015179999999998 0.210206 1.0000\n Si Si5 1.0 0.9128919999999999 0.800199 0.709984 1.0000\n Si Si6 1.0 0.410206 0.299251 0.21082799999999996 1.0000\n Si Si7 1.0 0.9128919999999999 0.19980100000000003 0.290016 1.0000\n Si Si8 1.0 0.410206 0.7007489999999998 0.789172 1.0000\n O O1 1.0 0.24720200000000003 0.698396 0.36018 1.0000\n O O2 1.0 0.746179 0.20764100000000005 0.861855 1.0000\n O O3 1.0 0.24720200000000003 0.3016040000000001 0.63982 1.0000\n O O4 1.0 0.746179 0.7923589999999999 0.138145 1.0000\n O O5 1.0 0.752065 0.801744 0.640495 1.0000\n O O6 1.0 0.251711 0.300474 0.139858 1.0000\n O O7 1.0 0.752065 0.198256 0.359505 1.0000\n O O8 1.0 0.251711 0.699526 0.860142 1.0000\n O O9 1.0 0.010547 0.412289 0.34991 1.0000\n O O10 1.0 0.512759 0.9087680000000002 0.849981 1.0000\n O O11 1.0 0.010547 0.5877109999999998 0.65009 1.0000\n O O12 1.0 0.512759 0.09123199999999997 0.150019 1.0000\n O O13 1.0 0.98951 0.08671200000000005 0.650906 1.0000\n O O14 1.0 0.49110500000000007 0.585026 0.149907 1.0000\n O O15 1.0 0.98951 0.9132880000000001 0.349094 1.0000\n O O16 1.0 0.49110500000000007 0.4149739999999998 0.8500930000000001 1.0000\n O O17 1.0 0.082715 0.774878 0.11790400000000001 1.0000\n O O18 1.0 0.57893 0.2760429999999999 0.618161 1.0000\n O O19 1.0 0.082715 0.22512200000000002 0.8820959999999999 1.0000\n O O20 1.0 0.57893 0.723957 0.381839 1.0000\n O O21 1.0 0.914883 0.717158 0.8821579999999999 1.0000\n O O22 1.0 0.4201230000000001 0.22300599999999998 0.382208 1.0000\n O O23 1.0 0.914883 0.282842 0.117842 1.0000\n O O24 1.0 0.4201230000000001 0.776994 0.617792 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3CaSc3ZnSi8O24Cl\n_chemical_formula_sum \"Na3 Ca1 Sc3 Zn1 Si8 O24 Cl1\"\n_cell_length_a 9.127381\n_cell_length_b 5.376768\n_cell_length_c 9.8600124\n_cell_angle_alpha 75.33170251\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8054150000000001 0.5 0.4999999999999999 1.0000\n Na Na2 1.0 0.3002540000000001 0.0 0.0 1.0000\n Na Na3 1.0 0.194611 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.7033930000000002 0.4999999999999999 0.0 1.0000\n Sc Sc1 1.0 0.3928 0.5 0.4999999999999999 1.0000\n Sc Sc2 1.0 0.606167 0.0 0.4999999999999999 1.0000\n Sc Sc3 1.0 0.101442 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.901726 0.0 0.0 1.0000\n Si Si1 1.0 0.087087 0.700625 0.288855 1.0000\n Si Si2 1.0 0.589183 0.19848199999999996 0.789794 1.0000\n Si Si3 1.0 0.087087 0.29937499999999995 0.711145 1.0000\n Si Si4 1.0 0.589183 0.8015179999999998 0.210206 1.0000\n Si Si5 1.0 0.9128919999999999 0.800199 0.709984 1.0000\n Si Si6 1.0 0.410206 0.299251 0.21082799999999996 1.0000\n Si Si7 1.0 0.9128919999999999 0.19980100000000003 0.290016 1.0000\n Si Si8 1.0 0.410206 0.7007489999999998 0.789172 1.0000\n O O1 1.0 0.24720200000000003 0.698396 0.36018 1.0000\n O O2 1.0 0.746179 0.20764100000000005 0.861855 1.0000\n O O3 1.0 0.24720200000000003 0.3016040000000001 0.63982 1.0000\n O O4 1.0 0.746179 0.7923589999999999 0.138145 1.0000\n O O5 1.0 0.752065 0.801744 0.640495 1.0000\n O O6 1.0 0.251711 0.300474 0.139858 1.0000\n O O7 1.0 0.752065 0.198256 0.359505 1.0000\n O O8 1.0 0.251711 0.699526 0.860142 1.0000\n O O9 1.0 0.010547 0.412289 0.34991 1.0000\n O O10 1.0 0.512759 0.9087680000000002 0.849981 1.0000\n O O11 1.0 0.010547 0.5877109999999998 0.65009 1.0000\n O O12 1.0 0.512759 0.09123199999999997 0.150019 1.0000\n O O13 1.0 0.98951 0.08671200000000005 0.650906 1.0000\n O O14 1.0 0.49110500000000007 0.585026 0.149907 1.0000\n O O15 1.0 0.98951 0.9132880000000001 0.349094 1.0000\n O O16 1.0 0.49110500000000007 0.4149739999999998 0.8500930000000001 1.0000\n O O17 1.0 0.082715 0.774878 0.11790400000000001 1.0000\n O O18 1.0 0.57893 0.2760429999999999 0.618161 1.0000\n O O19 1.0 0.082715 0.22512200000000002 0.8820959999999999 1.0000\n O O20 1.0 0.57893 0.723957 0.381839 1.0000\n O O21 1.0 0.914883 0.717158 0.8821579999999999 1.0000\n O O22 1.0 0.4201230000000001 0.22300599999999998 0.382208 1.0000\n O O23 1.0 0.914883 0.282842 0.117842 1.0000\n O O24 1.0 0.4201230000000001 0.776994 0.617792 1.0000\n Cl Cl1 1.0 0.060007895 0.47208536300000004 0.35205643 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f01f7dc-a3a5-4873-a7ab-14025e8aba44", "mp_id": "mp-15203", "action_prompt": "Insert a Au atom in the line between atoms at indices 42 and 14, and the inserted atom must be 1.74 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6Au\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6 Au1\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n Au Au1 1.0 0.25141699999999995 0.6317703999999998 0.15412600000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d29e65e-7478-4f19-90d1-65e09eacfec7", "mp_id": "mp-1205925", "action_prompt": "Insert a Pa atom in the line between atoms at indices 8 and 1, and the inserted atom must be 2.01 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4In2Au4\n_chemical_formula_sum \"Sm4 In2 Au4\"\n_cell_length_a 8.02911356\n_cell_length_b 8.02911356\n_cell_length_c 3.80318969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6728862399999996 0.17288624 0.5 1.0000\n Sm Sm2 1.0 0.32711376 0.82711376 0.5 1.0000\n Sm Sm3 1.0 0.17288624 0.32711376 0.5 1.0000\n Sm Sm4 1.0 0.82711376 0.6728862399999996 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12649132999999996 0.62649133 0.0 1.0000\n Au Au2 1.0 0.8735086699999997 0.37350867 0.0 1.0000\n Au Au3 1.0 0.62649133 0.8735086699999997 0.0 1.0000\n Au Au4 1.0 0.37350867 0.12649132999999996 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4In2Au4Pa\n_chemical_formula_sum \"Sm4 In2 Au4 Pa1\"\n_cell_length_a 8.02911356\n_cell_length_b 8.02911356\n_cell_length_c 3.80318969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6728862399999996 0.17288624 0.5 1.0000\n Sm Sm2 1.0 0.32711376 0.82711376 0.5 1.0000\n Sm Sm3 1.0 0.17288624 0.32711376 0.5 1.0000\n Sm Sm4 1.0 0.82711376 0.6728862399999996 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12649132999999996 0.62649133 0.0 1.0000\n Au Au2 1.0 0.8735086699999997 0.37350867 0.0 1.0000\n Au Au3 1.0 0.62649133 0.8735086699999997 0.0 1.0000\n Au Au4 1.0 0.37350867 0.12649132999999996 0.0 1.0000\n Pa Pa1 1.0 0.4318959095 0.8433519785 0.325 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0bd9d7cc-b7f8-49ee-9deb-522b3d3f8b10", "mp_id": "mp-27653", "action_prompt": "Insert a Y atom in the line between atoms at indices 14 and 6, and the inserted atom must be 0.30 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Al4H16\n_chemical_formula_sum \"Li4 Al4 H16\"\n_cell_length_a 7.8247\n_cell_length_b 4.861909\n_cell_length_c 7.87004681\n_cell_angle_alpha 68.19494442\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.964769 0.42931100000000005 0.324344 1.0000\n Li Li2 1.0 0.464769 0.5706889999999999 0.175656 1.0000\n Li Li3 1.0 0.035231 0.570689 0.675656 1.0000\n Li Li4 1.0 0.5352309999999997 0.4293110000000001 0.824344 1.0000\n Al Al1 1.0 0.7021629999999996 0.8602509999999999 0.4323060000000001 1.0000\n Al Al2 1.0 0.202163 0.13974899999999998 0.067694 1.0000\n Al Al3 1.0 0.297837 0.13974900000000004 0.567694 1.0000\n Al Al4 1.0 0.797837 0.8602509999999999 0.932306 1.0000\n H H1 1.0 0.59904 0.817573 0.264314 1.0000\n H H2 1.0 0.09903999999999996 0.182427 0.23568600000000006 1.0000\n H H3 1.0 0.40096 0.182427 0.735686 1.0000\n H H4 1.0 0.9009599999999998 0.8175730000000001 0.764314 1.0000\n H H5 1.0 0.87201 0.646198 0.477774 1.0000\n H H6 1.0 0.37201 0.353802 0.022226 1.0000\n H H7 1.0 0.12799 0.35380199999999995 0.522226 1.0000\n H H8 1.0 0.62799 0.6461979999999999 0.9777740000000001 1.0000\n H H9 1.0 0.582592 0.7618029999999998 0.6142210000000002 1.0000\n H H10 1.0 0.08259199999999996 0.23819700000000002 0.885779 1.0000\n H H11 1.0 0.417408 0.23819699999999996 0.385779 1.0000\n H H12 1.0 0.9174079999999997 0.761803 0.114221 1.0000\n H H13 1.0 0.7640199999999997 0.20188300000000003 0.372382 1.0000\n H H14 1.0 0.26402 0.7981170000000001 0.127618 1.0000\n H H15 1.0 0.2359799999999999 0.798117 0.627618 1.0000\n H H16 1.0 0.73598 0.20188299999999992 0.8723820000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Al4H16Y\n_chemical_formula_sum \"Li4 Al4 H16 Y1\"\n_cell_length_a 7.8247\n_cell_length_b 4.861909\n_cell_length_c 7.87004681\n_cell_angle_alpha 68.19494442\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.964769 0.42931100000000005 0.324344 1.0000\n Li Li2 1.0 0.464769 0.5706889999999999 0.175656 1.0000\n Li Li3 1.0 0.035231 0.570689 0.675656 1.0000\n Li Li4 1.0 0.5352309999999997 0.4293110000000001 0.824344 1.0000\n Al Al1 1.0 0.7021629999999996 0.8602509999999999 0.4323060000000001 1.0000\n Al Al2 1.0 0.202163 0.13974899999999998 0.067694 1.0000\n Al Al3 1.0 0.297837 0.13974900000000004 0.567694 1.0000\n Al Al4 1.0 0.797837 0.8602509999999999 0.932306 1.0000\n H H1 1.0 0.59904 0.817573 0.264314 1.0000\n H H2 1.0 0.09903999999999996 0.182427 0.23568600000000006 1.0000\n H H3 1.0 0.40096 0.182427 0.735686 1.0000\n H H4 1.0 0.9009599999999998 0.8175730000000001 0.764314 1.0000\n H H5 1.0 0.87201 0.646198 0.477774 1.0000\n H H6 1.0 0.37201 0.353802 0.022226 1.0000\n H H7 1.0 0.12799 0.35380199999999995 0.522226 1.0000\n H H8 1.0 0.62799 0.6461979999999999 0.9777740000000001 1.0000\n H H9 1.0 0.582592 0.7618029999999998 0.6142210000000002 1.0000\n H H10 1.0 0.08259199999999996 0.23819700000000002 0.885779 1.0000\n H H11 1.0 0.417408 0.23819699999999996 0.385779 1.0000\n H H12 1.0 0.9174079999999997 0.761803 0.114221 1.0000\n H H13 1.0 0.7640199999999997 0.20188300000000003 0.372382 1.0000\n H H14 1.0 0.26402 0.7981170000000001 0.127618 1.0000\n H H15 1.0 0.2359799999999999 0.798117 0.627618 1.0000\n H H16 1.0 0.73598 0.20188299999999992 0.8723820000000001 1.0000\n Y Y1 1.0 0.159072001 0.3146303009999999 0.5305466440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3da245e0-a1cb-4512-8dec-d6231384d540", "mp_id": "mp-557634", "action_prompt": "Insert a In atom in the line between atoms at indices 7 and 24, and the inserted atom must be 6.37 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V6P6O24\n_chemical_formula_sum \"Na2 V6 P6 O24\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V6P6O24In\n_chemical_formula_sum \"Na2 V6 P6 O24 In1\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n In In1 1.0 0.23635763199999993 0.72361723 0.697014656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54589875-b7c9-4587-a46b-0639e06ec190", "mp_id": "mp-556517", "action_prompt": "Insert a Li atom in the line between atoms at indices 18 and 11, and the inserted atom must be 4.98 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Pb4O8\n_chemical_formula_sum \"K8 Pb4 O8\"\n_cell_length_a 7.32732357\n_cell_length_b 7.51094697\n_cell_length_c 9.97597018\n_cell_angle_alpha 84.71945142\n_cell_angle_beta 69.92506192\n_cell_angle_gamma 61.17031928000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2352392399999999 0.2730176 0.49434242 1.0000\n K K2 1.0 0.07846970000000007 0.928076 0.17356196999999998 1.0000\n K K3 1.0 0.9332800800000004 0.54819777 0.8317844799999998 1.0000\n K K4 1.0 0.9215303000000001 0.07192399999999997 0.8264380299999998 1.0000\n K K5 1.0 0.60366032 0.43145404 0.13812102999999998 1.0000\n K K6 1.0 0.06671991999999989 0.45180223000000025 0.16821552 1.0000\n K K7 1.0 0.3963396800000001 0.56854596 0.8618789699999999 1.0000\n K K8 1.0 0.76476076 0.7269824 0.50565758 1.0000\n Pb Pb1 1.0 0.5995695900000001 0.9390986300000002 0.1338137 1.0000\n Pb Pb2 1.0 0.29760733 0.71775177 0.47463383 1.0000\n Pb Pb3 1.0 0.70239267 0.28224823 0.52536617 1.0000\n Pb Pb4 1.0 0.4004304100000001 0.06090136999999997 0.8661862999999997 1.0000\n O O1 1.0 0.4992424800000001 0.79783973 0.006371599999999998 1.0000\n O O2 1.0 0.8103551500000001 0.39957602 0.65095648 1.0000\n O O3 1.0 0.94299334 0.78236715 0.01514631 1.0000\n O O4 1.0 0.5007575199999998 0.20216027000000003 0.9936284 1.0000\n O O5 1.0 0.057006660000000126 0.21763285 0.9848536899999998 1.0000\n O O6 1.0 0.18964484999999998 0.60042398 0.34904352 1.0000\n O O7 1.0 0.6639085100000004 0.51895815 0.36888849999999984 1.0000\n O O8 1.0 0.33609148999999994 0.48104185 0.6311115 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Pb4O8Li\n_chemical_formula_sum \"K8 Pb4 O8 Li1\"\n_cell_length_a 7.32732357\n_cell_length_b 7.51094697\n_cell_length_c 9.97597018\n_cell_angle_alpha 84.71945142\n_cell_angle_beta 69.92506192\n_cell_angle_gamma 61.17031928000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2352392399999999 0.2730176 0.49434242 1.0000\n K K2 1.0 0.07846970000000007 0.928076 0.17356196999999998 1.0000\n K K3 1.0 0.9332800800000004 0.54819777 0.8317844799999998 1.0000\n K K4 1.0 0.9215303000000001 0.07192399999999997 0.8264380299999998 1.0000\n K K5 1.0 0.60366032 0.43145404 0.13812102999999998 1.0000\n K K6 1.0 0.06671991999999989 0.45180223000000025 0.16821552 1.0000\n K K7 1.0 0.3963396800000001 0.56854596 0.8618789699999999 1.0000\n K K8 1.0 0.76476076 0.7269824 0.50565758 1.0000\n Pb Pb1 1.0 0.5995695900000001 0.9390986300000002 0.1338137 1.0000\n Pb Pb2 1.0 0.29760733 0.71775177 0.47463383 1.0000\n Pb Pb3 1.0 0.70239267 0.28224823 0.52536617 1.0000\n Pb Pb4 1.0 0.4004304100000001 0.06090136999999997 0.8661862999999997 1.0000\n O O1 1.0 0.4992424800000001 0.79783973 0.006371599999999998 1.0000\n O O2 1.0 0.8103551500000001 0.39957602 0.65095648 1.0000\n O O3 1.0 0.94299334 0.78236715 0.01514631 1.0000\n O O4 1.0 0.5007575199999998 0.20216027000000003 0.9936284 1.0000\n O O5 1.0 0.057006660000000126 0.21763285 0.9848536899999998 1.0000\n O O6 1.0 0.18964484999999998 0.60042398 0.34904352 1.0000\n O O7 1.0 0.6639085100000004 0.51895815 0.36888849999999984 1.0000\n O O8 1.0 0.33609148999999994 0.48104185 0.6311115 1.0000\n Li Li1 1.0 0.4475929899000002 0.14289353362000004 0.7771699937999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78d6cd1f-6743-4c7d-9a51-4c4b194f97e1", "mp_id": "mp-1239078", "action_prompt": "Insert a Lv atom in the line between atoms at indices 14 and 23, and the inserted atom must be 3.80 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Bi16C8\n_chemical_formula_sum \"Ho8 Bi16 C8\"\n_cell_length_a 10.729442\n_cell_length_b 10.729442\n_cell_length_c 7.145487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.745253 0.245253 0.24999999999999992 1.0000\n Ho Ho2 1.0 0.254747 0.754747 0.75 1.0000\n Ho Ho3 1.0 0.254747 0.754747 0.24999999999999992 1.0000\n Ho Ho4 1.0 0.245253 0.254747 0.75 1.0000\n Ho Ho5 1.0 0.745253 0.245253 0.75 1.0000\n Ho Ho6 1.0 0.754747 0.745253 0.24999999999999992 1.0000\n Ho Ho7 1.0 0.754747 0.745253 0.75 1.0000\n Ho Ho8 1.0 0.245253 0.254747 0.24999999999999992 1.0000\n Bi Bi1 1.0 0.49275100000000005 0.157185 0.0 1.0000\n Bi Bi2 1.0 0.507249 0.8428150000000001 0.0 1.0000\n Bi Bi3 1.0 0.157185 0.507249 0.4999999999999998 1.0000\n Bi Bi4 1.0 0.9927510000000002 0.342815 0.0 1.0000\n Bi Bi5 1.0 0.8428150000000001 0.49275100000000005 0.4999999999999998 1.0000\n Bi Bi6 1.0 0.007249000000000001 0.657185 0.0 1.0000\n Bi Bi7 1.0 0.657185 0.9927510000000002 0.4999999999999998 1.0000\n Bi Bi8 1.0 0.342815 0.007249000000000001 0.4999999999999998 1.0000\n Bi Bi9 1.0 0.171298 0.002816 0.0 1.0000\n Bi Bi10 1.0 0.828702 0.997184 0.0 1.0000\n Bi Bi11 1.0 0.002816 0.828702 0.4999999999999998 1.0000\n Bi Bi12 1.0 0.671298 0.49718399999999996 0.0 1.0000\n Bi Bi13 1.0 0.997184 0.171298 0.4999999999999998 1.0000\n Bi Bi14 1.0 0.328702 0.502816 0.0 1.0000\n Bi Bi15 1.0 0.502816 0.671298 0.4999999999999998 1.0000\n Bi Bi16 1.0 0.49718399999999996 0.328702 0.4999999999999998 1.0000\n C C1 1.0 0.49770100000000006 0.365131 0.0 1.0000\n C C2 1.0 0.502299 0.634869 0.0 1.0000\n C C3 1.0 0.365131 0.502299 0.4999999999999998 1.0000\n C C4 1.0 0.9977009999999998 0.134869 0.0 1.0000\n C C5 1.0 0.634869 0.49770100000000006 0.4999999999999998 1.0000\n C C6 1.0 0.002299 0.8651309999999999 0.0 1.0000\n C C7 1.0 0.8651309999999999 0.9977009999999998 0.4999999999999998 1.0000\n C C8 1.0 0.134869 0.002299 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Bi16C8Lv\n_chemical_formula_sum \"Ho8 Bi16 C8 Lv1\"\n_cell_length_a 10.729442\n_cell_length_b 10.729442\n_cell_length_c 7.145487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.745253 0.245253 0.24999999999999992 1.0000\n Ho Ho2 1.0 0.254747 0.754747 0.75 1.0000\n Ho Ho3 1.0 0.254747 0.754747 0.24999999999999992 1.0000\n Ho Ho4 1.0 0.245253 0.254747 0.75 1.0000\n Ho Ho5 1.0 0.745253 0.245253 0.75 1.0000\n Ho Ho6 1.0 0.754747 0.745253 0.24999999999999992 1.0000\n Ho Ho7 1.0 0.754747 0.745253 0.75 1.0000\n Ho Ho8 1.0 0.245253 0.254747 0.24999999999999992 1.0000\n Bi Bi1 1.0 0.49275100000000005 0.157185 0.0 1.0000\n Bi Bi2 1.0 0.507249 0.8428150000000001 0.0 1.0000\n Bi Bi3 1.0 0.157185 0.507249 0.4999999999999998 1.0000\n Bi Bi4 1.0 0.9927510000000002 0.342815 0.0 1.0000\n Bi Bi5 1.0 0.8428150000000001 0.49275100000000005 0.4999999999999998 1.0000\n Bi Bi6 1.0 0.007249000000000001 0.657185 0.0 1.0000\n Bi Bi7 1.0 0.657185 0.9927510000000002 0.4999999999999998 1.0000\n Bi Bi8 1.0 0.342815 0.007249000000000001 0.4999999999999998 1.0000\n Bi Bi9 1.0 0.171298 0.002816 0.0 1.0000\n Bi Bi10 1.0 0.828702 0.997184 0.0 1.0000\n Bi Bi11 1.0 0.002816 0.828702 0.4999999999999998 1.0000\n Bi Bi12 1.0 0.671298 0.49718399999999996 0.0 1.0000\n Bi Bi13 1.0 0.997184 0.171298 0.4999999999999998 1.0000\n Bi Bi14 1.0 0.328702 0.502816 0.0 1.0000\n Bi Bi15 1.0 0.502816 0.671298 0.4999999999999998 1.0000\n Bi Bi16 1.0 0.49718399999999996 0.328702 0.4999999999999998 1.0000\n C C1 1.0 0.49770100000000006 0.365131 0.0 1.0000\n C C2 1.0 0.502299 0.634869 0.0 1.0000\n C C3 1.0 0.365131 0.502299 0.4999999999999998 1.0000\n C C4 1.0 0.9977009999999998 0.134869 0.0 1.0000\n C C5 1.0 0.634869 0.49770100000000006 0.4999999999999998 1.0000\n C C6 1.0 0.002299 0.8651309999999999 0.0 1.0000\n C C7 1.0 0.8651309999999999 0.9977009999999998 0.4999999999999998 1.0000\n C C8 1.0 0.134869 0.002299 0.4999999999999998 1.0000\n Lv Lv1 1.0 0.574144481 0.648109569 0.4999999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74fc36f4-d9fd-49ac-9111-00bb0658ac74", "mp_id": "mp-1105068", "action_prompt": "Insert a Th atom in the line between atoms at indices 2 and 5, and the inserted atom must be 6.08 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O7Th\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7 Th1\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Th Th1 1.0 0.5137078320000003 0.7748639920000001 0.29718725600000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e3e6921-7781-4a60-8d23-855a54541011", "mp_id": "mp-857354", "action_prompt": "Insert a Th atom in the line between atoms at indices 9 and 28, and the inserted atom must be 0.27 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiSn3SbP6O24\n_chemical_formula_sum \"Li1 Sn3 Sb1 P6 O24\"\n_cell_length_a 8.97603583\n_cell_length_b 8.97603583\n_cell_length_c 8.97603585\n_cell_angle_alpha 58.29544487000001\n_cell_angle_beta 58.29544487\n_cell_angle_gamma 58.29544726000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002355 0.0023549999999999995 0.002355 1.0000\n Sn Sn1 1.0 0.14607 0.14606999999999998 0.14607 1.0000\n Sn Sn2 1.0 0.3572660000000001 0.3572659999999998 0.35726600000000003 1.0000\n Sn Sn3 1.0 0.6419130000000001 0.6419129999999996 0.641913 1.0000\n Sb Sb1 1.0 0.8537320000000004 0.8537319999999995 0.8537320000000002 1.0000\n P P1 1.0 0.45810800000000024 0.7509829999999996 0.037836 1.0000\n P P2 1.0 0.7509830000000001 0.03783599999999993 0.4581080000000002 1.0000\n P P3 1.0 0.03783600000000007 0.4581079999999999 0.750983 1.0000\n P P4 1.0 0.9607600000000003 0.5449849999999997 0.24485400000000002 1.0000\n P P5 1.0 0.2448539999999999 0.9607600000000001 0.544985 1.0000\n P P6 1.0 0.544985 0.24485399999999996 0.96076 1.0000\n O O1 1.0 0.520036 0.268085 0.131041 1.0000\n O O2 1.0 0.131041 0.520036 0.2680850000000001 1.0000\n O O3 1.0 0.275565 0.921202 0.05895 1.0000\n O O4 1.0 0.2680850000000001 0.13104099999999996 0.520036 1.0000\n O O5 1.0 0.4426790000000002 0.5807939999999997 0.215556 1.0000\n O O6 1.0 0.6250259999999999 0.787839 0.01137 1.0000\n O O7 1.0 0.921202 0.05895 0.275565 1.0000\n O O8 1.0 0.5807939999999999 0.215556 0.442679 1.0000\n O O9 1.0 0.215556 0.44267900000000004 0.580794 1.0000\n O O10 1.0 0.985664 0.38450199999999995 0.206723 1.0000\n O O11 1.0 0.937706 0.7317269999999997 0.071418 1.0000\n O O12 1.0 0.20672299999999988 0.985664 0.3845020000000002 1.0000\n O O13 1.0 0.787839 0.011370000000000005 0.625026 1.0000\n O O14 1.0 0.05895000000000004 0.27556499999999995 0.9212020000000001 1.0000\n O O15 1.0 0.011370000000000055 0.6250259999999999 0.787839 1.0000\n O O16 1.0 0.7810190000000006 0.5723489999999993 0.410408 1.0000\n O O17 1.0 0.4104080000000001 0.7810189999999997 0.572349 1.0000\n O O18 1.0 0.07141799999999981 0.9377060000000002 0.731727 1.0000\n O O19 1.0 0.38450200000000007 0.20672299999999993 0.9856640000000001 1.0000\n O O20 1.0 0.572349 0.4104079999999999 0.7810190000000001 1.0000\n O O21 1.0 0.7233419999999998 0.8685679999999999 0.489571 1.0000\n O O22 1.0 0.7317270000000001 0.07141799999999998 0.937706 1.0000\n O O23 1.0 0.868568 0.4895709999999997 0.7233420000000004 1.0000\n O O24 1.0 0.4895709999999999 0.723342 0.868568 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiSn3SbP6O24Th\n_chemical_formula_sum \"Li1 Sn3 Sb1 P6 O24 Th1\"\n_cell_length_a 8.97603583\n_cell_length_b 8.97603583\n_cell_length_c 8.97603585\n_cell_angle_alpha 58.29544487000001\n_cell_angle_beta 58.29544487\n_cell_angle_gamma 58.29544726000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002355 0.0023549999999999995 0.002355 1.0000\n Sn Sn1 1.0 0.14607 0.14606999999999998 0.14607 1.0000\n Sn Sn2 1.0 0.3572660000000001 0.3572659999999998 0.35726600000000003 1.0000\n Sn Sn3 1.0 0.6419130000000001 0.6419129999999996 0.641913 1.0000\n Sb Sb1 1.0 0.8537320000000004 0.8537319999999995 0.8537320000000002 1.0000\n P P1 1.0 0.45810800000000024 0.7509829999999996 0.037836 1.0000\n P P2 1.0 0.7509830000000001 0.03783599999999993 0.4581080000000002 1.0000\n P P3 1.0 0.03783600000000007 0.4581079999999999 0.750983 1.0000\n P P4 1.0 0.9607600000000003 0.5449849999999997 0.24485400000000002 1.0000\n P P5 1.0 0.2448539999999999 0.9607600000000001 0.544985 1.0000\n P P6 1.0 0.544985 0.24485399999999996 0.96076 1.0000\n O O1 1.0 0.520036 0.268085 0.131041 1.0000\n O O2 1.0 0.131041 0.520036 0.2680850000000001 1.0000\n O O3 1.0 0.275565 0.921202 0.05895 1.0000\n O O4 1.0 0.2680850000000001 0.13104099999999996 0.520036 1.0000\n O O5 1.0 0.4426790000000002 0.5807939999999997 0.215556 1.0000\n O O6 1.0 0.6250259999999999 0.787839 0.01137 1.0000\n O O7 1.0 0.921202 0.05895 0.275565 1.0000\n O O8 1.0 0.5807939999999999 0.215556 0.442679 1.0000\n O O9 1.0 0.215556 0.44267900000000004 0.580794 1.0000\n O O10 1.0 0.985664 0.38450199999999995 0.206723 1.0000\n O O11 1.0 0.937706 0.7317269999999997 0.071418 1.0000\n O O12 1.0 0.20672299999999988 0.985664 0.3845020000000002 1.0000\n O O13 1.0 0.787839 0.011370000000000005 0.625026 1.0000\n O O14 1.0 0.05895000000000004 0.27556499999999995 0.9212020000000001 1.0000\n O O15 1.0 0.011370000000000055 0.6250259999999999 0.787839 1.0000\n O O16 1.0 0.7810190000000006 0.5723489999999993 0.410408 1.0000\n O O17 1.0 0.4104080000000001 0.7810189999999997 0.572349 1.0000\n O O18 1.0 0.07141799999999981 0.9377060000000002 0.731727 1.0000\n O O19 1.0 0.38450200000000007 0.20672299999999993 0.9856640000000001 1.0000\n O O20 1.0 0.572349 0.4104079999999999 0.7810190000000001 1.0000\n O O21 1.0 0.7233419999999998 0.8685679999999999 0.489571 1.0000\n O O22 1.0 0.7317270000000001 0.07141799999999998 0.937706 1.0000\n O O23 1.0 0.868568 0.4895709999999997 0.7233420000000004 1.0000\n O O24 1.0 0.4895709999999999 0.723342 0.868568 1.0000\n Th Th1 1.0 0.21484957200000002 0.956771658 0.5772913660000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f2ab47a-2f73-4602-a34a-955fd4afa648", "mp_id": "mp-705680", "action_prompt": "Insert a Cn atom in the line between atoms at indices 4 and 21, and the inserted atom must be 4.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Mo4O18\n_chemical_formula_sum \"La4 Mo4 O18\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Mo4O18Cn\n_chemical_formula_sum \"La4 Mo4 O18 Cn1\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n Cn Cn1 1.0 0.5396259940000004 0.8454223550000002 0.5730313539999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "157db7fd-10da-4d31-9534-d35d59ac6662", "mp_id": "mp-766004", "action_prompt": "Insert a Am atom in the line between atoms at indices 32 and 4, and the inserted atom must be 0.55 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4C8O24\n_chemical_formula_sum \"Li8 V4 C8 O24\"\n_cell_length_a 4.904079\n_cell_length_b 13.0407102\n_cell_length_c 8.422585780000002\n_cell_angle_alpha 100.73298235\n_cell_angle_beta 89.99971249000001\n_cell_angle_gamma 90.00009645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.532182 0.040286999999999976 0.94041 1.0000\n Li Li2 1.0 0.532114 0.540524 0.940124 1.0000\n Li Li3 1.0 0.03217 0.4597149999999999 0.05958600000000002 1.0000\n Li Li4 1.0 0.032127 0.9594829999999999 0.059885 1.0000\n Li Li5 1.0 0.9643759999999999 0.2746549999999998 0.656013 1.0000\n Li Li6 1.0 0.964458 0.7743579999999997 0.655223 1.0000\n Li Li7 1.0 0.464395 0.225344 0.343988 1.0000\n Li Li8 1.0 0.46447599999999994 0.7256499999999998 0.344795 1.0000\n V V1 1.0 0.505182 0.604413 0.595396 1.0000\n V V2 1.0 0.00518 0.8955869999999997 0.404605 1.0000\n V V3 1.0 0.505314 0.104649 0.596277 1.0000\n V V4 1.0 0.005312 0.3953449999999999 0.40371600000000013 1.0000\n C C1 1.0 0.025995 0.103094 0.827913 1.0000\n C C2 1.0 0.025958999999999996 0.602989 0.827162 1.0000\n C C3 1.0 0.525989 0.396905 0.172083 1.0000\n C C4 1.0 0.525966 0.8970129999999998 0.17284 1.0000\n C C5 1.0 0.467816 0.369792 0.6037940000000003 1.0000\n C C6 1.0 0.46784000000000003 0.869837 0.604163 1.0000\n C C7 1.0 0.9678280000000001 0.130204 0.396204 1.0000\n C C8 1.0 0.9678449999999998 0.6301639999999997 0.39584 1.0000\n O O1 1.0 0.914007 0.05391700000000003 0.9299240000000003 1.0000\n O O2 1.0 0.9140590000000001 0.553976 0.9293530000000003 1.0000\n O O3 1.0 0.413995 0.4460819999999998 0.07007300000000002 1.0000\n O O4 1.0 0.41407 0.946024 0.070646 1.0000\n O O5 1.0 0.290393 0.10949600000000002 0.8194680000000003 1.0000\n O O6 1.0 0.290347 0.60943 0.818672 1.0000\n O O7 1.0 0.790387 0.3905049999999999 0.180528 1.0000\n O O8 1.0 0.790359 0.8905739999999996 0.18132900000000007 1.0000\n O O9 1.0 0.878 0.14903 0.733858 1.0000\n O O10 1.0 0.8779059999999999 0.648776 0.732945 1.0000\n O O11 1.0 0.377997 0.3509669999999998 0.26614 1.0000\n O O12 1.0 0.377917 0.851228 0.267059 1.0000\n O O13 1.0 0.566428 0.277118 0.600344 1.0000\n O O14 1.0 0.566262 0.77702 0.599706 1.0000\n O O15 1.0 0.06644 0.222878 0.39965000000000017 1.0000\n O O16 1.0 0.06627 0.7229809999999999 0.400291 1.0000\n O O17 1.0 0.132427 0.057583 0.42717000000000016 1.0000\n O O18 1.0 0.132507 0.5574349999999999 0.426228 1.0000\n O O19 1.0 0.632416 0.44241299999999983 0.572832 1.0000\n O O20 1.0 0.632505 0.9425649999999999 0.573775 1.0000\n O O21 1.0 0.21249499999999996 0.3895140000000001 0.633435 1.0000\n O O22 1.0 0.212669 0.8895529999999998 0.634233 1.0000\n O O23 1.0 0.712506 0.110481 0.366563 1.0000\n O O24 1.0 0.712671 0.6104479999999999 0.365774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4C8O24Am\n_chemical_formula_sum \"Li8 V4 C8 O24 Am1\"\n_cell_length_a 4.904079\n_cell_length_b 13.0407102\n_cell_length_c 8.422585780000002\n_cell_angle_alpha 100.73298235\n_cell_angle_beta 89.99971249000001\n_cell_angle_gamma 90.00009645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.532182 0.040286999999999976 0.94041 1.0000\n Li Li2 1.0 0.532114 0.540524 0.940124 1.0000\n Li Li3 1.0 0.03217 0.4597149999999999 0.05958600000000002 1.0000\n Li Li4 1.0 0.032127 0.9594829999999999 0.059885 1.0000\n Li Li5 1.0 0.9643759999999999 0.2746549999999998 0.656013 1.0000\n Li Li6 1.0 0.964458 0.7743579999999997 0.655223 1.0000\n Li Li7 1.0 0.464395 0.225344 0.343988 1.0000\n Li Li8 1.0 0.46447599999999994 0.7256499999999998 0.344795 1.0000\n V V1 1.0 0.505182 0.604413 0.595396 1.0000\n V V2 1.0 0.00518 0.8955869999999997 0.404605 1.0000\n V V3 1.0 0.505314 0.104649 0.596277 1.0000\n V V4 1.0 0.005312 0.3953449999999999 0.40371600000000013 1.0000\n C C1 1.0 0.025995 0.103094 0.827913 1.0000\n C C2 1.0 0.025958999999999996 0.602989 0.827162 1.0000\n C C3 1.0 0.525989 0.396905 0.172083 1.0000\n C C4 1.0 0.525966 0.8970129999999998 0.17284 1.0000\n C C5 1.0 0.467816 0.369792 0.6037940000000003 1.0000\n C C6 1.0 0.46784000000000003 0.869837 0.604163 1.0000\n C C7 1.0 0.9678280000000001 0.130204 0.396204 1.0000\n C C8 1.0 0.9678449999999998 0.6301639999999997 0.39584 1.0000\n O O1 1.0 0.914007 0.05391700000000003 0.9299240000000003 1.0000\n O O2 1.0 0.9140590000000001 0.553976 0.9293530000000003 1.0000\n O O3 1.0 0.413995 0.4460819999999998 0.07007300000000002 1.0000\n O O4 1.0 0.41407 0.946024 0.070646 1.0000\n O O5 1.0 0.290393 0.10949600000000002 0.8194680000000003 1.0000\n O O6 1.0 0.290347 0.60943 0.818672 1.0000\n O O7 1.0 0.790387 0.3905049999999999 0.180528 1.0000\n O O8 1.0 0.790359 0.8905739999999996 0.18132900000000007 1.0000\n O O9 1.0 0.878 0.14903 0.733858 1.0000\n O O10 1.0 0.8779059999999999 0.648776 0.732945 1.0000\n O O11 1.0 0.377997 0.3509669999999998 0.26614 1.0000\n O O12 1.0 0.377917 0.851228 0.267059 1.0000\n O O13 1.0 0.566428 0.277118 0.600344 1.0000\n O O14 1.0 0.566262 0.77702 0.599706 1.0000\n O O15 1.0 0.06644 0.222878 0.39965000000000017 1.0000\n O O16 1.0 0.06627 0.7229809999999999 0.400291 1.0000\n O O17 1.0 0.132427 0.057583 0.42717000000000016 1.0000\n O O18 1.0 0.132507 0.5574349999999999 0.426228 1.0000\n O O19 1.0 0.632416 0.44241299999999983 0.572832 1.0000\n O O20 1.0 0.632505 0.9425649999999999 0.573775 1.0000\n O O21 1.0 0.21249499999999996 0.3895140000000001 0.633435 1.0000\n O O22 1.0 0.212669 0.8895529999999998 0.634233 1.0000\n O O23 1.0 0.712506 0.110481 0.366563 1.0000\n O O24 1.0 0.712671 0.6104479999999999 0.365774 1.0000\n Am Am1 1.0 0.6754657519999999 0.2764431379999999 0.615597306 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21f320ac-f13e-44a8-bac6-0dba980c4bba", "mp_id": "mp-1228545", "action_prompt": "Insert a Am atom in the line between atoms at indices 5 and 2, and the inserted atom must be 1.48 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13Am\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13 Am1\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n Am Am1 1.0 0.188225544 0.6834141840000001 0.8117744560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6caabcc2-37d1-48df-ab8e-7d957da82f73", "mp_id": "mp-1201281", "action_prompt": "Insert a Cn atom in the line between atoms at indices 31 and 13, and the inserted atom must be 2.45 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28Cn\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28 Cn1\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n Cn Cn1 1.0 0.473509649 0.536949304 0.34767819699999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1ab4c31-b5c4-4a66-9f73-fa0ca2865bf8", "mp_id": "mp-14485", "action_prompt": "Insert a Cm atom in the line between atoms at indices 34 and 47, and the inserted atom must be 6.99 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ta14O38\n_chemical_formula_sum \"La2 Ta14 O38\"\n_cell_length_a 6.25040787\n_cell_length_b 6.250408\n_cell_length_c 20.044161369999998\n_cell_angle_alpha 89.99992227\n_cell_angle_beta 89.99994067\n_cell_angle_gamma 119.99979361999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999989800000001 6.200000000000004e-07 0.99997254 1.0000\n La La2 1.0 3.2999999982589097e-07 0.9999995999999998 0.5000299 1.0000\n Ta Ta1 1.0 0.026434089999999983 0.69147872 0.65627195 1.0000\n Ta Ta2 1.0 0.30851512 0.3349478 0.65627207 1.0000\n Ta Ta3 1.0 0.026427920000000115 0.69148037 0.8437383 1.0000\n Ta Ta4 1.0 0.30851699000000005 0.33495020999999997 0.8437386399999999 1.0000\n Ta Ta5 1.0 0.66504541 0.97356911 0.8437380799999998 1.0000\n Ta Ta6 1.0 0.3085048899999999 0.9735727499999999 0.15623661 1.0000\n Ta Ta7 1.0 0.66506537 0.6914919199999999 0.15623624 1.0000\n Ta Ta8 1.0 0.66506415 0.6914908899999999 0.34375222 1.0000\n Ta Ta9 1.0 0.3085189099999999 0.9735818099999998 0.34375249 1.0000\n Ta Ta10 1.0 0.026424579999999944 0.33493006 0.15623692 1.0000\n Ta Ta11 1.0 0.33333405 0.66666668 0.50000687 1.0000\n Ta Ta12 1.0 0.33333348 0.6666674 0.9999911699999999 1.0000\n Ta Ta13 1.0 0.026429999999999926 0.33494368999999996 0.34375231 1.0000\n Ta Ta14 1.0 0.6650487399999998 0.9735607399999998 0.65627167 1.0000\n O O1 1.0 0.6117647 0.9024414399999998 0.5573701299999999 1.0000\n O O2 1.0 0.09754149999999998 0.3881711299999999 0.44266156999999995 1.0000\n O O3 1.0 0.09756032999999996 0.7093232299999999 0.5573711 1.0000\n O O4 1.0 0.29067773 0.38823605 0.55737088 1.0000\n O O5 1.0 0.0975496299999999 0.70931834 0.94262908 1.0000\n O O6 1.0 0.29067949 0.38823087999999994 0.94262971 1.0000\n O O7 1.0 0.61176728 0.90244862 0.94262914 1.0000\n O O8 1.0 0.29063152999999986 0.9024545299999998 0.05733757 1.0000\n O O9 1.0 0.61182087 0.70936482 0.05733764999999999 1.0000\n O O10 1.0 0.6118298199999999 0.70937146 0.44266142999999997 1.0000\n O O11 1.0 0.2906298199999999 0.9024594 0.44266117999999993 1.0000\n O O12 1.0 0.09754438999999997 0.38817865999999995 0.05733797999999999 1.0000\n O O13 1.0 0.042098359999999946 0.7520546699999999 0.75000074 1.0000\n O O14 1.0 0.24794364 0.29004699 0.7500013 1.0000\n O O15 1.0 0.7099559300000001 0.95790147 0.7500008199999999 1.0000\n O O16 1.0 0.70982977 0.75187586 0.24999902 1.0000\n O O17 1.0 0.4203243 0.33298239999999996 0.15364891999999997 1.0000\n O O18 1.0 0.9126564 0.5796711399999999 0.34634287 1.0000\n O O19 1.0 0.66701537 0.08734457999999999 0.34634419 1.0000\n O O20 1.0 0.66701296 0.08734021999999997 0.15364888 1.0000\n O O21 1.0 0.91265717 0.5796716 0.1536489 1.0000\n O O22 1.0 0.6670183899999997 0.5796342199999999 0.8462998599999999 1.0000\n O O23 1.0 0.9126142400000001 0.33297928 0.84630003 1.0000\n O O24 1.0 0.42036555 0.08738771 0.8463008399999999 1.0000\n O O25 1.0 0.9126107399999999 0.3329776099999999 0.65370726 1.0000\n O O26 1.0 0.42037530000000006 0.08739347 0.6537069999999999 1.0000\n O O27 1.0 0.42033066 0.33298961 0.34634271 1.0000\n O O28 1.0 0.66702048 0.5796305099999999 0.65370688 1.0000\n O O29 1.0 0.3333311 0.66666437 0.16800523 1.0000\n O O30 1.0 0.33333515 0.6666693 0.33199219 1.0000\n O O31 1.0 0.33333313000000003 0.66666884 0.83192133 1.0000\n O O32 1.0 0.33333508 0.66666656 0.66808659 1.0000\n O O33 1.0 0.9999982 0.99999804 0.1326392 1.0000\n O O34 1.0 2.02e-06 1.55e-06 0.36736074 1.0000\n O O35 1.0 0.99999809 5.999999999999972e-08 0.8673653 1.0000\n O O36 1.0 1.979999999950041e-06 0.9999986199999998 0.63263598 1.0000\n O O37 1.0 0.042044269999999974 0.29017262999999993 0.25000016 1.0000\n O O38 1.0 0.24812763999999995 0.9579557599999998 0.24999968 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ta14O38Cm\n_chemical_formula_sum \"La2 Ta14 O38 Cm1\"\n_cell_length_a 6.25040787\n_cell_length_b 6.250408\n_cell_length_c 20.044161369999998\n_cell_angle_alpha 89.99992227\n_cell_angle_beta 89.99994067\n_cell_angle_gamma 119.99979361999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999989800000001 6.200000000000004e-07 0.99997254 1.0000\n La La2 1.0 3.2999999982589097e-07 0.9999995999999998 0.5000299 1.0000\n Ta Ta1 1.0 0.026434089999999983 0.69147872 0.65627195 1.0000\n Ta Ta2 1.0 0.30851512 0.3349478 0.65627207 1.0000\n Ta Ta3 1.0 0.026427920000000115 0.69148037 0.8437383 1.0000\n Ta Ta4 1.0 0.30851699000000005 0.33495020999999997 0.8437386399999999 1.0000\n Ta Ta5 1.0 0.66504541 0.97356911 0.8437380799999998 1.0000\n Ta Ta6 1.0 0.3085048899999999 0.9735727499999999 0.15623661 1.0000\n Ta Ta7 1.0 0.66506537 0.6914919199999999 0.15623624 1.0000\n Ta Ta8 1.0 0.66506415 0.6914908899999999 0.34375222 1.0000\n Ta Ta9 1.0 0.3085189099999999 0.9735818099999998 0.34375249 1.0000\n Ta Ta10 1.0 0.026424579999999944 0.33493006 0.15623692 1.0000\n Ta Ta11 1.0 0.33333405 0.66666668 0.50000687 1.0000\n Ta Ta12 1.0 0.33333348 0.6666674 0.9999911699999999 1.0000\n Ta Ta13 1.0 0.026429999999999926 0.33494368999999996 0.34375231 1.0000\n Ta Ta14 1.0 0.6650487399999998 0.9735607399999998 0.65627167 1.0000\n O O1 1.0 0.6117647 0.9024414399999998 0.5573701299999999 1.0000\n O O2 1.0 0.09754149999999998 0.3881711299999999 0.44266156999999995 1.0000\n O O3 1.0 0.09756032999999996 0.7093232299999999 0.5573711 1.0000\n O O4 1.0 0.29067773 0.38823605 0.55737088 1.0000\n O O5 1.0 0.0975496299999999 0.70931834 0.94262908 1.0000\n O O6 1.0 0.29067949 0.38823087999999994 0.94262971 1.0000\n O O7 1.0 0.61176728 0.90244862 0.94262914 1.0000\n O O8 1.0 0.29063152999999986 0.9024545299999998 0.05733757 1.0000\n O O9 1.0 0.61182087 0.70936482 0.05733764999999999 1.0000\n O O10 1.0 0.6118298199999999 0.70937146 0.44266142999999997 1.0000\n O O11 1.0 0.2906298199999999 0.9024594 0.44266117999999993 1.0000\n O O12 1.0 0.09754438999999997 0.38817865999999995 0.05733797999999999 1.0000\n O O13 1.0 0.042098359999999946 0.7520546699999999 0.75000074 1.0000\n O O14 1.0 0.24794364 0.29004699 0.7500013 1.0000\n O O15 1.0 0.7099559300000001 0.95790147 0.7500008199999999 1.0000\n O O16 1.0 0.70982977 0.75187586 0.24999902 1.0000\n O O17 1.0 0.4203243 0.33298239999999996 0.15364891999999997 1.0000\n O O18 1.0 0.9126564 0.5796711399999999 0.34634287 1.0000\n O O19 1.0 0.66701537 0.08734457999999999 0.34634419 1.0000\n O O20 1.0 0.66701296 0.08734021999999997 0.15364888 1.0000\n O O21 1.0 0.91265717 0.5796716 0.1536489 1.0000\n O O22 1.0 0.6670183899999997 0.5796342199999999 0.8462998599999999 1.0000\n O O23 1.0 0.9126142400000001 0.33297928 0.84630003 1.0000\n O O24 1.0 0.42036555 0.08738771 0.8463008399999999 1.0000\n O O25 1.0 0.9126107399999999 0.3329776099999999 0.65370726 1.0000\n O O26 1.0 0.42037530000000006 0.08739347 0.6537069999999999 1.0000\n O O27 1.0 0.42033066 0.33298961 0.34634271 1.0000\n O O28 1.0 0.66702048 0.5796305099999999 0.65370688 1.0000\n O O29 1.0 0.3333311 0.66666437 0.16800523 1.0000\n O O30 1.0 0.33333515 0.6666693 0.33199219 1.0000\n O O31 1.0 0.33333313000000003 0.66666884 0.83192133 1.0000\n O O32 1.0 0.33333508 0.66666656 0.66808659 1.0000\n O O33 1.0 0.9999982 0.99999804 0.1326392 1.0000\n O O34 1.0 2.02e-06 1.55e-06 0.36736074 1.0000\n O O35 1.0 0.99999809 5.999999999999972e-08 0.8673653 1.0000\n O O36 1.0 1.979999999950041e-06 0.9999986199999998 0.63263598 1.0000\n O O37 1.0 0.042044269999999974 0.29017262999999993 0.25000016 1.0000\n O O38 1.0 0.24812763999999995 0.9579557599999998 0.24999968 1.0000\n Cm Cm1 1.0 0.38105136147 0.58382351686 0.6220774268 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6132a65-6d3e-4d74-a48e-198a592c1f47", "mp_id": "mp-696189", "action_prompt": "Insert a Cu atom in the line between atoms at indices 11 and 38, and the inserted atom must be 2.31 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2H12N6O24\n_chemical_formula_sum \"Tl2 H12 N6 O24\"\n_cell_length_a 7.88195585\n_cell_length_b 7.88195585\n_cell_length_c 7.88195497\n_cell_angle_alpha 100.66060389999998\n_cell_angle_beta 100.66060389999998\n_cell_angle_gamma 100.66059958999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24396900000000016 0.243969 0.243969 1.0000\n Tl Tl2 1.0 0.756031 0.756031 0.756031 1.0000\n H H1 1.0 0.5786999999999999 0.303732 0.145493 1.0000\n H H2 1.0 0.30373200000000006 0.1454930000000001 0.5787 1.0000\n H H3 1.0 0.145493 0.5787 0.303732 1.0000\n H H4 1.0 0.4213000000000004 0.6962680000000001 0.8545070000000003 1.0000\n H H5 1.0 0.696268 0.854507 0.4213 1.0000\n H H6 1.0 0.854507 0.4213 0.696268 1.0000\n H H7 1.0 0.6394460000000003 0.329239 0.353349 1.0000\n H H8 1.0 0.32923899999999995 0.353349 0.639446 1.0000\n H H9 1.0 0.35334900000000014 0.6394460000000003 0.3292390000000001 1.0000\n H H10 1.0 0.36055400000000015 0.670761 0.646651 1.0000\n H H11 1.0 0.670761 0.646651 0.360554 1.0000\n H H12 1.0 0.646651 0.360554 0.670761 1.0000\n N N1 1.0 0.8997310000000003 0.138418 0.339635 1.0000\n N N2 1.0 0.13841800000000004 0.339635 0.899731 1.0000\n N N3 1.0 0.3396350000000002 0.899731 0.138418 1.0000\n N N4 1.0 0.10026900000000005 0.8615820000000003 0.660365 1.0000\n N N5 1.0 0.8615820000000003 0.660365 0.10026900000000004 1.0000\n N N6 1.0 0.6603650000000003 0.10026900000000002 0.861582 1.0000\n O O1 1.0 0.758003 0.06657800000000007 0.37169300000000016 1.0000\n O O2 1.0 0.0665780000000001 0.37169300000000005 0.7580030000000003 1.0000\n O O3 1.0 0.37169300000000016 0.758003 0.066578 1.0000\n O O4 1.0 0.24199700000000016 0.933422 0.628307 1.0000\n O O5 1.0 0.933422 0.628307 0.241997 1.0000\n O O6 1.0 0.628307 0.24199700000000002 0.933422 1.0000\n O O7 1.0 0.006857999999999994 0.040162999999999976 0.29074 1.0000\n O O8 1.0 0.04016300000000002 0.29074 0.006858 1.0000\n O O9 1.0 0.29074000000000005 0.006858 0.040163 1.0000\n O O10 1.0 0.9931420000000001 0.959837 0.7092600000000003 1.0000\n O O11 1.0 0.9598370000000003 0.7092600000000001 0.993142 1.0000\n O O12 1.0 0.70926 0.9931420000000001 0.959837 1.0000\n O O13 1.0 0.9434880000000003 0.30231 0.351995 1.0000\n O O14 1.0 0.3023100000000002 0.351995 0.943488 1.0000\n O O15 1.0 0.35199500000000017 0.943488 0.30231 1.0000\n O O16 1.0 0.056512 0.69769 0.648005 1.0000\n O O17 1.0 0.69769 0.6480050000000003 0.056512 1.0000\n O O18 1.0 0.648005 0.05651200000000004 0.69769 1.0000\n O O19 1.0 0.5511450000000002 0.353013 0.260359 1.0000\n O O20 1.0 0.353013 0.260359 0.551145 1.0000\n O O21 1.0 0.2603590000000002 0.551145 0.353013 1.0000\n O O22 1.0 0.44885500000000034 0.646987 0.7396410000000003 1.0000\n O O23 1.0 0.6469870000000001 0.7396410000000003 0.44885500000000006 1.0000\n O O24 1.0 0.7396410000000003 0.448855 0.646987 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2H12N6O24Cu\n_chemical_formula_sum \"Tl2 H12 N6 O24 Cu1\"\n_cell_length_a 7.88195585\n_cell_length_b 7.88195585\n_cell_length_c 7.88195497\n_cell_angle_alpha 100.66060389999998\n_cell_angle_beta 100.66060389999998\n_cell_angle_gamma 100.66059958999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24396900000000016 0.243969 0.243969 1.0000\n Tl Tl2 1.0 0.756031 0.756031 0.756031 1.0000\n H H1 1.0 0.5786999999999999 0.303732 0.145493 1.0000\n H H2 1.0 0.30373200000000006 0.1454930000000001 0.5787 1.0000\n H H3 1.0 0.145493 0.5787 0.303732 1.0000\n H H4 1.0 0.4213000000000004 0.6962680000000001 0.8545070000000003 1.0000\n H H5 1.0 0.696268 0.854507 0.4213 1.0000\n H H6 1.0 0.854507 0.4213 0.696268 1.0000\n H H7 1.0 0.6394460000000003 0.329239 0.353349 1.0000\n H H8 1.0 0.32923899999999995 0.353349 0.639446 1.0000\n H H9 1.0 0.35334900000000014 0.6394460000000003 0.3292390000000001 1.0000\n H H10 1.0 0.36055400000000015 0.670761 0.646651 1.0000\n H H11 1.0 0.670761 0.646651 0.360554 1.0000\n H H12 1.0 0.646651 0.360554 0.670761 1.0000\n N N1 1.0 0.8997310000000003 0.138418 0.339635 1.0000\n N N2 1.0 0.13841800000000004 0.339635 0.899731 1.0000\n N N3 1.0 0.3396350000000002 0.899731 0.138418 1.0000\n N N4 1.0 0.10026900000000005 0.8615820000000003 0.660365 1.0000\n N N5 1.0 0.8615820000000003 0.660365 0.10026900000000004 1.0000\n N N6 1.0 0.6603650000000003 0.10026900000000002 0.861582 1.0000\n O O1 1.0 0.758003 0.06657800000000007 0.37169300000000016 1.0000\n O O2 1.0 0.0665780000000001 0.37169300000000005 0.7580030000000003 1.0000\n O O3 1.0 0.37169300000000016 0.758003 0.066578 1.0000\n O O4 1.0 0.24199700000000016 0.933422 0.628307 1.0000\n O O5 1.0 0.933422 0.628307 0.241997 1.0000\n O O6 1.0 0.628307 0.24199700000000002 0.933422 1.0000\n O O7 1.0 0.006857999999999994 0.040162999999999976 0.29074 1.0000\n O O8 1.0 0.04016300000000002 0.29074 0.006858 1.0000\n O O9 1.0 0.29074000000000005 0.006858 0.040163 1.0000\n O O10 1.0 0.9931420000000001 0.959837 0.7092600000000003 1.0000\n O O11 1.0 0.9598370000000003 0.7092600000000001 0.993142 1.0000\n O O12 1.0 0.70926 0.9931420000000001 0.959837 1.0000\n O O13 1.0 0.9434880000000003 0.30231 0.351995 1.0000\n O O14 1.0 0.3023100000000002 0.351995 0.943488 1.0000\n O O15 1.0 0.35199500000000017 0.943488 0.30231 1.0000\n O O16 1.0 0.056512 0.69769 0.648005 1.0000\n O O17 1.0 0.69769 0.6480050000000003 0.056512 1.0000\n O O18 1.0 0.648005 0.05651200000000004 0.69769 1.0000\n O O19 1.0 0.5511450000000002 0.353013 0.260359 1.0000\n O O20 1.0 0.353013 0.260359 0.551145 1.0000\n O O21 1.0 0.2603590000000002 0.551145 0.353013 1.0000\n O O22 1.0 0.44885500000000034 0.646987 0.7396410000000003 1.0000\n O O23 1.0 0.6469870000000001 0.7396410000000003 0.44885500000000006 1.0000\n O O24 1.0 0.7396410000000003 0.448855 0.646987 1.0000\n Cu Cu1 1.0 0.4642355040000002 0.4979060880000001 0.436508152 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7ca35d6-83e0-48db-882d-585d90574881", "mp_id": "mp-1217387", "action_prompt": "Insert a Dy atom in the line between atoms at indices 6 and 5, and the inserted atom must be 2.97 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Ge4Rh4\n_chemical_formula_sum \"U2 Ge4 Rh4\"\n_cell_length_a 5.031406\n_cell_length_b 5.031406\n_cell_length_c 7.612934\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.9074229999999998 1.0000\n U U2 1.0 0.49999999999999994 0.49999999999999994 0.549996 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.366675 1.0000\n Ge Ge2 1.0 0.0 0.49999999999999994 0.366675 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.49999999999999994 0.898745 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.49999999999999994 0.203751 1.0000\n Rh Rh1 1.0 0.0 0.0 0.5712449999999999 1.0000\n Rh Rh2 1.0 0.0 0.0 0.202552 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.0 0.716469 1.0000\n Rh Rh4 1.0 0.0 0.49999999999999994 0.716469 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Ge4Rh4Dy\n_chemical_formula_sum \"U2 Ge4 Rh4 Dy1\"\n_cell_length_a 5.031406\n_cell_length_b 5.031406\n_cell_length_c 7.612934\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.9074229999999998 1.0000\n U U2 1.0 0.49999999999999994 0.49999999999999994 0.549996 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.366675 1.0000\n Ge Ge2 1.0 0.0 0.49999999999999994 0.366675 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.49999999999999994 0.898745 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.49999999999999994 0.203751 1.0000\n Rh Rh1 1.0 0.0 0.0 0.5712449999999999 1.0000\n Rh Rh2 1.0 0.0 0.0 0.202552 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.0 0.716469 1.0000\n Rh Rh4 1.0 0.0 0.49999999999999994 0.716469 1.0000\n Dy Dy1 1.0 0.32849999999999996 0.32849999999999996 0.329801442 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c7c80a7-2857-4a13-b677-3ff5aee888b5", "mp_id": "mp-1103193", "action_prompt": "Insert a Cn atom in the line between atoms at indices 9 and 10, and the inserted atom must be 2.18 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Al4Au4\n_chemical_formula_sum \"Eu4 Al4 Au4\"\n_cell_length_a 4.62465214\n_cell_length_b 7.53465221\n_cell_length_c 7.71137775\n_cell_angle_alpha 90.00196137\n_cell_angle_beta 89.99997352\n_cell_angle_gamma 89.99999955000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.2500009 0.015659979999999997 0.31956314999999985 1.0000\n Eu Eu2 1.0 0.25000055 0.51566368 0.18039922 1.0000\n Eu Eu3 1.0 0.74999925 0.9843437 0.68043756 1.0000\n Eu Eu4 1.0 0.7499987 0.48433754999999984 0.81959925 1.0000\n Al Al1 1.0 0.24999998 0.15453140999999992 0.92742365 1.0000\n Al Al2 1.0 0.24999987 0.65451876 0.57256429 1.0000\n Al Al3 1.0 0.75000024 0.84547116 0.07257492 1.0000\n Al Al4 1.0 0.75000025 0.34548417 0.42743625 1.0000\n Au Au1 1.0 0.25 0.29980453999999984 0.6086835099999997 1.0000\n Au Au2 1.0 0.25000006 0.7997272999999997 0.89129917 1.0000\n Au Au3 1.0 0.75000008 0.70019975 0.3913191799999998 1.0000\n Au Au4 1.0 0.75000011 0.200258 0.10869984999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Al4Au4Cn\n_chemical_formula_sum \"Eu4 Al4 Au4 Cn1\"\n_cell_length_a 4.62465214\n_cell_length_b 7.53465221\n_cell_length_c 7.71137775\n_cell_angle_alpha 90.00196137\n_cell_angle_beta 89.99997352\n_cell_angle_gamma 89.99999955000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.2500009 0.015659979999999997 0.31956314999999985 1.0000\n Eu Eu2 1.0 0.25000055 0.51566368 0.18039922 1.0000\n Eu Eu3 1.0 0.74999925 0.9843437 0.68043756 1.0000\n Eu Eu4 1.0 0.7499987 0.48433754999999984 0.81959925 1.0000\n Al Al1 1.0 0.24999998 0.15453140999999992 0.92742365 1.0000\n Al Al2 1.0 0.24999987 0.65451876 0.57256429 1.0000\n Al Al3 1.0 0.75000024 0.84547116 0.07257492 1.0000\n Al Al4 1.0 0.75000025 0.34548417 0.42743625 1.0000\n Au Au1 1.0 0.25 0.29980453999999984 0.6086835099999997 1.0000\n Au Au2 1.0 0.25000006 0.7997272999999997 0.89129917 1.0000\n Au Au3 1.0 0.75000008 0.70019975 0.3913191799999998 1.0000\n Au Au4 1.0 0.75000011 0.200258 0.10869984999999997 1.0000\n Cn Cn1 1.0 0.4890000695599999 0.7521531310999999 0.65230873478 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2041ecc-dabf-4a2f-9b28-6e501f117015", "mp_id": "mp-1229180", "action_prompt": "Insert a Cr atom in the line between atoms at indices 11 and 3, and the inserted atom must be 3.31 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16\n_chemical_formula_sum \"Ag8 Sb5 As3 S16\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16Cr\n_chemical_formula_sum \"Ag8 Sb5 As3 S16 Cr1\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n Cr Cr1 1.0 0.774079711 0.47236471900000004 0.864971981 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "523098e0-4b8c-4cfa-b7f2-a28fe3d4a6d3", "mp_id": "mp-568422", "action_prompt": "Insert a Fr atom in the line between atoms at indices 10 and 2, and the inserted atom must be 2.24 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ag2C4N4\n_chemical_formula_sum \"Na2 Ag2 C4 N4\"\n_cell_length_a 3.84354959\n_cell_length_b 3.84354959\n_cell_length_c 17.64199814\n_cell_angle_alpha 88.71636565\n_cell_angle_beta 88.71636565\n_cell_angle_gamma 59.55760556999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.04745500000000004 0.952545 0.75 1.0000\n Na Na2 1.0 0.9525450000000003 0.047455 0.25 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 2.888535710619403e-17 0.49999999999999994 0.4999999999999999 1.0000\n C C1 1.0 0.8085480000000002 0.585345 0.611081 1.0000\n C C2 1.0 0.41465500000000005 0.191452 0.888919 1.0000\n C C3 1.0 0.19145200000000012 0.414655 0.388919 1.0000\n C C4 1.0 0.585345 0.808548 0.111081 1.0000\n N N1 1.0 0.707319 0.6307710000000001 0.675107 1.0000\n N N2 1.0 0.292681 0.369229 0.324893 1.0000\n N N3 1.0 0.6307709999999999 0.7073190000000001 0.175107 1.0000\n N N4 1.0 0.36922899999999964 0.292681 0.824893 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ag2C4N4Fr\n_chemical_formula_sum \"Na2 Ag2 C4 N4 Fr1\"\n_cell_length_a 3.84354959\n_cell_length_b 3.84354959\n_cell_length_c 17.64199814\n_cell_angle_alpha 88.71636565\n_cell_angle_beta 88.71636565\n_cell_angle_gamma 59.55760556999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.04745500000000004 0.952545 0.75 1.0000\n Na Na2 1.0 0.9525450000000003 0.047455 0.25 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 2.888535710619403e-17 0.49999999999999994 0.4999999999999999 1.0000\n C C1 1.0 0.8085480000000002 0.585345 0.611081 1.0000\n C C2 1.0 0.41465500000000005 0.191452 0.888919 1.0000\n C C3 1.0 0.19145200000000012 0.414655 0.388919 1.0000\n C C4 1.0 0.585345 0.808548 0.111081 1.0000\n N N1 1.0 0.707319 0.6307710000000001 0.675107 1.0000\n N N2 1.0 0.292681 0.369229 0.324893 1.0000\n N N3 1.0 0.6307709999999999 0.7073190000000001 0.175107 1.0000\n N N4 1.0 0.36922899999999964 0.292681 0.824893 1.0000\n Fr Fr1 1.0 0.5636854769999998 0.34446435300000006 0.085277109 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51206e0a-8a3a-44e2-90b3-f4e60e329bc4", "mp_id": "mp-1213761", "action_prompt": "Insert a Er atom in the line between atoms at indices 25 and 10, and the inserted atom must be 7.34 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Ni8B4O20\n_chemical_formula_sum \"Cr4 Ni8 B4 O20\"\n_cell_length_a 3.031867\n_cell_length_b 9.311684\n_cell_length_c 12.240526\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.24098099999999997 0.386828 1.0000\n Cr Cr2 1.0 0.0 0.7590189999999998 0.613172 1.0000\n Cr Cr3 1.0 0.0 0.259019 0.886828 1.0000\n Cr Cr4 1.0 0.0 0.740981 0.11317199999999998 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.0008399999999999999 0.21802600000000003 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.9991599999999999 0.781974 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.49916 0.718026 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.50084 0.281974 1.0000\n Ni Ni7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni8 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n B B1 1.0 0.0 0.27264999999999995 0.139843 1.0000\n B B2 1.0 0.0 0.7273499999999998 0.860157 1.0000\n B B3 1.0 0.0 0.22735 0.639843 1.0000\n B B4 1.0 0.0 0.77265 0.360157 1.0000\n O O1 1.0 0.49999999999999994 0.108444 0.356869 1.0000\n O O2 1.0 0.49999999999999994 0.891556 0.643131 1.0000\n O O3 1.0 0.49999999999999994 0.39155599999999996 0.8568689999999999 1.0000\n O O4 1.0 0.49999999999999994 0.6084439999999999 0.143131 1.0000\n O O5 1.0 0.0 0.124658 0.141263 1.0000\n O O6 1.0 0.0 0.8753419999999997 0.858737 1.0000\n O O7 1.0 0.0 0.3753419999999999 0.641263 1.0000\n O O8 1.0 0.0 0.624658 0.358737 1.0000\n O O9 1.0 0.49999999999999994 0.382401 0.42297399999999996 1.0000\n O O10 1.0 0.49999999999999994 0.617599 0.577026 1.0000\n O O11 1.0 0.49999999999999994 0.117599 0.922974 1.0000\n O O12 1.0 0.49999999999999994 0.8824009999999999 0.077026 1.0000\n O O13 1.0 0.0 0.347726 0.23799199999999998 1.0000\n O O14 1.0 0.0 0.6522739999999998 0.7620079999999999 1.0000\n O O15 1.0 0.0 0.152274 0.737992 1.0000\n O O16 1.0 0.0 0.847726 0.262008 1.0000\n O O17 1.0 0.0 0.348747 0.041552 1.0000\n O O18 1.0 0.0 0.651253 0.958448 1.0000\n O O19 1.0 0.0 0.151253 0.541552 1.0000\n O O20 1.0 0.0 0.8487469999999999 0.458448 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Ni8B4O20Er\n_chemical_formula_sum \"Cr4 Ni8 B4 O20 Er1\"\n_cell_length_a 3.031867\n_cell_length_b 9.311684\n_cell_length_c 12.240526\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.24098099999999997 0.386828 1.0000\n Cr Cr2 1.0 0.0 0.7590189999999998 0.613172 1.0000\n Cr Cr3 1.0 0.0 0.259019 0.886828 1.0000\n Cr Cr4 1.0 0.0 0.740981 0.11317199999999998 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.0008399999999999999 0.21802600000000003 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.9991599999999999 0.781974 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.49916 0.718026 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.50084 0.281974 1.0000\n Ni Ni7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni8 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n B B1 1.0 0.0 0.27264999999999995 0.139843 1.0000\n B B2 1.0 0.0 0.7273499999999998 0.860157 1.0000\n B B3 1.0 0.0 0.22735 0.639843 1.0000\n B B4 1.0 0.0 0.77265 0.360157 1.0000\n O O1 1.0 0.49999999999999994 0.108444 0.356869 1.0000\n O O2 1.0 0.49999999999999994 0.891556 0.643131 1.0000\n O O3 1.0 0.49999999999999994 0.39155599999999996 0.8568689999999999 1.0000\n O O4 1.0 0.49999999999999994 0.6084439999999999 0.143131 1.0000\n O O5 1.0 0.0 0.124658 0.141263 1.0000\n O O6 1.0 0.0 0.8753419999999997 0.858737 1.0000\n O O7 1.0 0.0 0.3753419999999999 0.641263 1.0000\n O O8 1.0 0.0 0.624658 0.358737 1.0000\n O O9 1.0 0.49999999999999994 0.382401 0.42297399999999996 1.0000\n O O10 1.0 0.49999999999999994 0.617599 0.577026 1.0000\n O O11 1.0 0.49999999999999994 0.117599 0.922974 1.0000\n O O12 1.0 0.49999999999999994 0.8824009999999999 0.077026 1.0000\n O O13 1.0 0.0 0.347726 0.23799199999999998 1.0000\n O O14 1.0 0.0 0.6522739999999998 0.7620079999999999 1.0000\n O O15 1.0 0.0 0.152274 0.737992 1.0000\n O O16 1.0 0.0 0.847726 0.262008 1.0000\n O O17 1.0 0.0 0.348747 0.041552 1.0000\n O O18 1.0 0.0 0.651253 0.958448 1.0000\n O O19 1.0 0.0 0.151253 0.541552 1.0000\n O O20 1.0 0.0 0.8487469999999999 0.458448 1.0000\n Er Er1 1.0 0.10249999999999995 0.12660779499999994 0.11829032999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbada8a8-d020-44e4-9d2f-a84a0787ee2d", "mp_id": "mp-557801", "action_prompt": "Insert a Cf atom in the line between atoms at indices 34 and 45, and the inserted atom must be 5.42 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ba6Ca8V14Cu6O56\n_chemical_formula_sum \"K2 Ba6 Ca8 V14 Cu6 O56\"\n_cell_length_a 11.42723405\n_cell_length_b 11.42723405\n_cell_length_c 12.455723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000031\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.434263 1.0000\n K K2 1.0 0.666667 0.333333 0.9342630000000001 1.0000\n Ba Ba1 1.0 0.14107199999999998 0.858928 0.24968000000000004 1.0000\n Ba Ba2 1.0 0.141072 0.282144 0.24968000000000004 1.0000\n Ba Ba3 1.0 0.858928 0.141072 0.7496800000000001 1.0000\n Ba Ba4 1.0 0.858928 0.717856 0.7496800000000001 1.0000\n Ba Ba5 1.0 0.282144 0.141072 0.7496800000000001 1.0000\n Ba Ba6 1.0 0.717856 0.858928 0.24968000000000004 1.0000\n Ca Ca1 1.0 0.0 0.0 0.9971470000000001 1.0000\n Ca Ca2 1.0 0.5410860000000001 0.45891400000000004 0.534266 1.0000\n Ca Ca3 1.0 0.08217300000000001 0.541086 0.034266 1.0000\n Ca Ca4 1.0 0.45891400000000004 0.9178270000000001 0.034266 1.0000\n Ca Ca5 1.0 0.541086 0.082173 0.534266 1.0000\n Ca Ca6 1.0 0.458914 0.541086 0.034266 1.0000\n Ca Ca7 1.0 0.917827 0.45891400000000004 0.534266 1.0000\n Ca Ca8 1.0 0.0 0.0 0.497147 1.0000\n V V1 1.0 0.177799 0.355599 0.586446 1.0000\n V V2 1.0 0.17556700000000003 0.351134 0.90905 1.0000\n V V3 1.0 0.822201 0.17779900000000004 0.086446 1.0000\n V V4 1.0 0.648866 0.824433 0.90905 1.0000\n V V5 1.0 0.177799 0.822201 0.586446 1.0000\n V V6 1.0 0.355599 0.17779900000000004 0.086446 1.0000\n V V7 1.0 0.8222010000000002 0.6444010000000002 0.086446 1.0000\n V V8 1.0 0.8244330000000002 0.6488660000000002 0.40905 1.0000\n V V9 1.0 0.644401 0.822201 0.586446 1.0000\n V V10 1.0 0.824433 0.175567 0.40905 1.0000\n V V11 1.0 0.35113400000000006 0.175567 0.40905 1.0000\n V V12 1.0 0.333333 0.666667 0.179601 1.0000\n V V13 1.0 0.666667 0.333333 0.679601 1.0000\n V V14 1.0 0.17556700000000003 0.824433 0.90905 1.0000\n Cu Cu1 1.0 0.084211 0.542106 0.751967 1.0000\n Cu Cu2 1.0 0.542106 0.4578940000000001 0.251967 1.0000\n Cu Cu3 1.0 0.4578940000000001 0.915789 0.751967 1.0000\n Cu Cu4 1.0 0.915789 0.4578940000000001 0.251967 1.0000\n Cu Cu5 1.0 0.4578940000000001 0.542106 0.751967 1.0000\n Cu Cu6 1.0 0.542106 0.084211 0.251967 1.0000\n O O1 1.0 0.19370999999999997 0.38742100000000007 0.4523380000000001 1.0000\n O O2 1.0 0.5762110000000001 0.9197950000000001 0.639358 1.0000\n O O3 1.0 0.666667 0.333333 0.538584 1.0000\n O O4 1.0 0.333333 0.666667 0.038584 1.0000\n O O5 1.0 0.181863 0.09093100000000003 0.372451 1.0000\n O O6 1.0 0.583022 0.416978 0.720923 1.0000\n O O7 1.0 0.9090690000000001 0.8181370000000001 0.372451 1.0000\n O O8 1.0 0.656416 0.576211 0.139358 1.0000\n O O9 1.0 0.16604300000000013 0.5830220000000002 0.220923 1.0000\n O O10 1.0 0.656416 0.080205 0.139358 1.0000\n O O11 1.0 0.576211 0.656416 0.639358 1.0000\n O O12 1.0 0.37795 0.188975 0.545323 1.0000\n O O13 1.0 0.8339569999999998 0.416978 0.720923 1.0000\n O O14 1.0 0.08020500000000005 0.423789 0.639358 1.0000\n O O15 1.0 0.909069 0.09093100000000003 0.372451 1.0000\n O O16 1.0 0.4169780000000001 0.5830220000000002 0.220923 1.0000\n O O17 1.0 0.811025 0.62205 0.545323 1.0000\n O O18 1.0 0.18897500000000017 0.8110250000000001 0.045323 1.0000\n O O19 1.0 0.387421 0.19371000000000005 0.9523380000000002 1.0000\n O O20 1.0 0.8062900000000001 0.19371000000000005 0.9523380000000002 1.0000\n O O21 1.0 0.423789 0.080205 0.139358 1.0000\n O O22 1.0 0.183905 0.09195300000000001 0.115962 1.0000\n O O23 1.0 0.423789 0.343584 0.139358 1.0000\n O O24 1.0 0.09093100000000007 0.9090690000000002 0.872451 1.0000\n O O25 1.0 0.09093100000000001 0.181863 0.872451 1.0000\n O O26 1.0 0.6220500000000001 0.8110250000000001 0.045323 1.0000\n O O27 1.0 0.082161 0.656194 0.864156 1.0000\n O O28 1.0 0.656194 0.574032 0.364156 1.0000\n O O29 1.0 0.425968 0.34380600000000006 0.364156 1.0000\n O O30 1.0 0.9197949999999999 0.343584 0.139358 1.0000\n O O31 1.0 0.574032 0.656194 0.864156 1.0000\n O O32 1.0 0.08216100000000003 0.42596800000000007 0.864156 1.0000\n O O33 1.0 0.9197949999999999 0.576211 0.139358 1.0000\n O O34 1.0 0.34358400000000006 0.423789 0.639358 1.0000\n O O35 1.0 0.656194 0.082161 0.364156 1.0000\n O O36 1.0 0.908047 0.816095 0.115962 1.0000\n O O37 1.0 0.818137 0.9090690000000002 0.872451 1.0000\n O O38 1.0 0.3438060000000001 0.9178390000000001 0.864156 1.0000\n O O39 1.0 0.188975 0.37795 0.045323 1.0000\n O O40 1.0 0.5740320000000001 0.9178390000000001 0.864156 1.0000\n O O41 1.0 0.816095 0.9080470000000002 0.615962 1.0000\n O O42 1.0 0.917839 0.574032 0.364156 1.0000\n O O43 1.0 0.091953 0.183905 0.615962 1.0000\n O O44 1.0 0.34358400000000006 0.9197950000000001 0.639358 1.0000\n O O45 1.0 0.9178390000000001 0.34380600000000006 0.364156 1.0000\n O O46 1.0 0.583022 0.16604300000000002 0.720923 1.0000\n O O47 1.0 0.6125790000000001 0.8062900000000002 0.4523380000000001 1.0000\n O O48 1.0 0.425968 0.082161 0.364156 1.0000\n O O49 1.0 0.19371000000000005 0.8062900000000002 0.4523380000000001 1.0000\n O O50 1.0 0.416978 0.833957 0.220923 1.0000\n O O51 1.0 0.811025 0.188975 0.545323 1.0000\n O O52 1.0 0.08020500000000001 0.656416 0.639358 1.0000\n O O53 1.0 0.091953 0.9080470000000002 0.615962 1.0000\n O O54 1.0 0.34380600000000006 0.42596800000000007 0.864156 1.0000\n O O55 1.0 0.908047 0.09195300000000001 0.115962 1.0000\n O O56 1.0 0.80629 0.612579 0.9523380000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ba6Ca8V14Cu6O56Cf\n_chemical_formula_sum \"K2 Ba6 Ca8 V14 Cu6 O56 Cf1\"\n_cell_length_a 11.42723405\n_cell_length_b 11.42723405\n_cell_length_c 12.455723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000031\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.434263 1.0000\n K K2 1.0 0.666667 0.333333 0.9342630000000001 1.0000\n Ba Ba1 1.0 0.14107199999999998 0.858928 0.24968000000000004 1.0000\n Ba Ba2 1.0 0.141072 0.282144 0.24968000000000004 1.0000\n Ba Ba3 1.0 0.858928 0.141072 0.7496800000000001 1.0000\n Ba Ba4 1.0 0.858928 0.717856 0.7496800000000001 1.0000\n Ba Ba5 1.0 0.282144 0.141072 0.7496800000000001 1.0000\n Ba Ba6 1.0 0.717856 0.858928 0.24968000000000004 1.0000\n Ca Ca1 1.0 0.0 0.0 0.9971470000000001 1.0000\n Ca Ca2 1.0 0.5410860000000001 0.45891400000000004 0.534266 1.0000\n Ca Ca3 1.0 0.08217300000000001 0.541086 0.034266 1.0000\n Ca Ca4 1.0 0.45891400000000004 0.9178270000000001 0.034266 1.0000\n Ca Ca5 1.0 0.541086 0.082173 0.534266 1.0000\n Ca Ca6 1.0 0.458914 0.541086 0.034266 1.0000\n Ca Ca7 1.0 0.917827 0.45891400000000004 0.534266 1.0000\n Ca Ca8 1.0 0.0 0.0 0.497147 1.0000\n V V1 1.0 0.177799 0.355599 0.586446 1.0000\n V V2 1.0 0.17556700000000003 0.351134 0.90905 1.0000\n V V3 1.0 0.822201 0.17779900000000004 0.086446 1.0000\n V V4 1.0 0.648866 0.824433 0.90905 1.0000\n V V5 1.0 0.177799 0.822201 0.586446 1.0000\n V V6 1.0 0.355599 0.17779900000000004 0.086446 1.0000\n V V7 1.0 0.8222010000000002 0.6444010000000002 0.086446 1.0000\n V V8 1.0 0.8244330000000002 0.6488660000000002 0.40905 1.0000\n V V9 1.0 0.644401 0.822201 0.586446 1.0000\n V V10 1.0 0.824433 0.175567 0.40905 1.0000\n V V11 1.0 0.35113400000000006 0.175567 0.40905 1.0000\n V V12 1.0 0.333333 0.666667 0.179601 1.0000\n V V13 1.0 0.666667 0.333333 0.679601 1.0000\n V V14 1.0 0.17556700000000003 0.824433 0.90905 1.0000\n Cu Cu1 1.0 0.084211 0.542106 0.751967 1.0000\n Cu Cu2 1.0 0.542106 0.4578940000000001 0.251967 1.0000\n Cu Cu3 1.0 0.4578940000000001 0.915789 0.751967 1.0000\n Cu Cu4 1.0 0.915789 0.4578940000000001 0.251967 1.0000\n Cu Cu5 1.0 0.4578940000000001 0.542106 0.751967 1.0000\n Cu Cu6 1.0 0.542106 0.084211 0.251967 1.0000\n O O1 1.0 0.19370999999999997 0.38742100000000007 0.4523380000000001 1.0000\n O O2 1.0 0.5762110000000001 0.9197950000000001 0.639358 1.0000\n O O3 1.0 0.666667 0.333333 0.538584 1.0000\n O O4 1.0 0.333333 0.666667 0.038584 1.0000\n O O5 1.0 0.181863 0.09093100000000003 0.372451 1.0000\n O O6 1.0 0.583022 0.416978 0.720923 1.0000\n O O7 1.0 0.9090690000000001 0.8181370000000001 0.372451 1.0000\n O O8 1.0 0.656416 0.576211 0.139358 1.0000\n O O9 1.0 0.16604300000000013 0.5830220000000002 0.220923 1.0000\n O O10 1.0 0.656416 0.080205 0.139358 1.0000\n O O11 1.0 0.576211 0.656416 0.639358 1.0000\n O O12 1.0 0.37795 0.188975 0.545323 1.0000\n O O13 1.0 0.8339569999999998 0.416978 0.720923 1.0000\n O O14 1.0 0.08020500000000005 0.423789 0.639358 1.0000\n O O15 1.0 0.909069 0.09093100000000003 0.372451 1.0000\n O O16 1.0 0.4169780000000001 0.5830220000000002 0.220923 1.0000\n O O17 1.0 0.811025 0.62205 0.545323 1.0000\n O O18 1.0 0.18897500000000017 0.8110250000000001 0.045323 1.0000\n O O19 1.0 0.387421 0.19371000000000005 0.9523380000000002 1.0000\n O O20 1.0 0.8062900000000001 0.19371000000000005 0.9523380000000002 1.0000\n O O21 1.0 0.423789 0.080205 0.139358 1.0000\n O O22 1.0 0.183905 0.09195300000000001 0.115962 1.0000\n O O23 1.0 0.423789 0.343584 0.139358 1.0000\n O O24 1.0 0.09093100000000007 0.9090690000000002 0.872451 1.0000\n O O25 1.0 0.09093100000000001 0.181863 0.872451 1.0000\n O O26 1.0 0.6220500000000001 0.8110250000000001 0.045323 1.0000\n O O27 1.0 0.082161 0.656194 0.864156 1.0000\n O O28 1.0 0.656194 0.574032 0.364156 1.0000\n O O29 1.0 0.425968 0.34380600000000006 0.364156 1.0000\n O O30 1.0 0.9197949999999999 0.343584 0.139358 1.0000\n O O31 1.0 0.574032 0.656194 0.864156 1.0000\n O O32 1.0 0.08216100000000003 0.42596800000000007 0.864156 1.0000\n O O33 1.0 0.9197949999999999 0.576211 0.139358 1.0000\n O O34 1.0 0.34358400000000006 0.423789 0.639358 1.0000\n O O35 1.0 0.656194 0.082161 0.364156 1.0000\n O O36 1.0 0.908047 0.816095 0.115962 1.0000\n O O37 1.0 0.818137 0.9090690000000002 0.872451 1.0000\n O O38 1.0 0.3438060000000001 0.9178390000000001 0.864156 1.0000\n O O39 1.0 0.188975 0.37795 0.045323 1.0000\n O O40 1.0 0.5740320000000001 0.9178390000000001 0.864156 1.0000\n O O41 1.0 0.816095 0.9080470000000002 0.615962 1.0000\n O O42 1.0 0.917839 0.574032 0.364156 1.0000\n O O43 1.0 0.091953 0.183905 0.615962 1.0000\n O O44 1.0 0.34358400000000006 0.9197950000000001 0.639358 1.0000\n O O45 1.0 0.9178390000000001 0.34380600000000006 0.364156 1.0000\n O O46 1.0 0.583022 0.16604300000000002 0.720923 1.0000\n O O47 1.0 0.6125790000000001 0.8062900000000002 0.4523380000000001 1.0000\n O O48 1.0 0.425968 0.082161 0.364156 1.0000\n O O49 1.0 0.19371000000000005 0.8062900000000002 0.4523380000000001 1.0000\n O O50 1.0 0.416978 0.833957 0.220923 1.0000\n O O51 1.0 0.811025 0.188975 0.545323 1.0000\n O O52 1.0 0.08020500000000001 0.656416 0.639358 1.0000\n O O53 1.0 0.091953 0.9080470000000002 0.615962 1.0000\n O O54 1.0 0.34380600000000006 0.42596800000000007 0.864156 1.0000\n O O55 1.0 0.908047 0.09195300000000001 0.115962 1.0000\n O O56 1.0 0.80629 0.612579 0.9523380000000002 1.0000\n Cf Cf1 1.0 0.5639047480000001 0.295450866 0.42483379400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38cf98e4-0756-4f29-bb66-6582161a866b", "mp_id": "mp-1202750", "action_prompt": "Insert a Po atom in the line between atoms at indices 26 and 8, and the inserted atom must be 6.73 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd5P12Ru19\n_chemical_formula_sum \"Nd5 P12 Ru19\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd5P12Ru19Po\n_chemical_formula_sum \"Nd5 P12 Ru19 Po1\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n Po Po1 1.0 0.45365318700000024 0.469637256 0.26449999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de75be98-a16e-44fa-8053-6cac37989b50", "mp_id": "mp-1104719", "action_prompt": "Insert a Cs atom in the line between atoms at indices 10 and 1, and the inserted atom must be 0.35 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural GdAl8Fe4\n_chemical_formula_sum \"Gd1 Al8 Fe4\"\n_cell_length_a 5.103752\n_cell_length_b 6.78118467\n_cell_length_c 6.78118467\n_cell_angle_alpha 81.85871374\n_cell_angle_beta 67.89425664\n_cell_angle_gamma 67.89425664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 4.35061509503266e-17 0.339767 0.660233 1.0000\n Al Al2 1.0 4.35061509503266e-17 0.660233 0.339767 1.0000\n Al Al3 1.0 0.6602330000000002 0.339767 0.339767 1.0000\n Al Al4 1.0 0.3397670000000001 0.660233 0.660233 1.0000\n Al Al5 1.0 0.49999999999999994 0.7795329999999998 0.220467 1.0000\n Al Al6 1.0 0.49999999999999994 0.220467 0.7795329999999998 1.0000\n Al Al7 1.0 0.7204670000000002 0.7795329999999998 0.7795329999999998 1.0000\n Al Al8 1.0 0.2795330000000002 0.220467 0.220467 1.0000\n Fe Fe1 1.0 0.0 8.228745458508521e-27 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999998 8.228745458508521e-27 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural GdAl8Fe4Cs\n_chemical_formula_sum \"Gd1 Al8 Fe4 Cs1\"\n_cell_length_a 5.103752\n_cell_length_b 6.78118467\n_cell_length_c 6.78118467\n_cell_angle_alpha 81.85871374\n_cell_angle_beta 67.89425664\n_cell_angle_gamma 67.89425664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 4.35061509503266e-17 0.339767 0.660233 1.0000\n Al Al2 1.0 4.35061509503266e-17 0.660233 0.339767 1.0000\n Al Al3 1.0 0.6602330000000002 0.339767 0.339767 1.0000\n Al Al4 1.0 0.3397670000000001 0.660233 0.660233 1.0000\n Al Al5 1.0 0.49999999999999994 0.7795329999999998 0.220467 1.0000\n Al Al6 1.0 0.49999999999999994 0.220467 0.7795329999999998 1.0000\n Al Al7 1.0 0.7204670000000002 0.7795329999999998 0.7795329999999998 1.0000\n Al Al8 1.0 0.2795330000000002 0.220467 0.220467 1.0000\n Fe Fe1 1.0 0.0 8.228745458508521e-27 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999998 8.228745458508521e-27 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cs Cs1 1.0 0.4339999999999999 0.044849244 0.5211507559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5be69146-5f52-46f7-a952-277dde417130", "mp_id": "mp-1196042", "action_prompt": "Insert a Ds atom in the line between atoms at indices 26 and 18, and the inserted atom must be 3.18 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12Ds\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12 Ds1\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n Ds Ds1 1.0 0.618666654 0.5532905760000002 0.297861524 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c6d9810-32b6-457c-a2ae-0ae11afd811f", "mp_id": "mp-1347506", "action_prompt": "Insert a Rh atom in the line between atoms at indices 11 and 6, and the inserted atom must be 2.33 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12Rh\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12 Rh1\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n Rh Rh1 1.0 0.5968990719999999 0.6281571839999998 0.715537152 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "171a0be4-d60f-489f-886b-8bb1f37fa987", "mp_id": "mp-777558", "action_prompt": "Insert a Br atom in the line between atoms at indices 2 and 10, and the inserted atom must be 0.77 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li32Ti3Cr13O48\n_chemical_formula_sum \"Li32 Ti3 Cr13 O48\"\n_cell_length_a 5.054473\n_cell_length_b 8.74335811\n_cell_length_c 19.54708124\n_cell_angle_alpha 97.99953062\n_cell_angle_beta 94.93879759\n_cell_angle_gamma 89.58071161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.990839 0.168975 0.249273 1.0000\n Li Li2 1.0 0.874485 0.374975 0.375294 1.0000\n Li Li3 1.0 0.749548 0.251315 0.000254 1.0000\n Li Li4 1.0 0.740983 0.920547 0.000725 1.0000\n Li Li5 1.0 0.9916899999999998 0.16904100000000008 0.749933 1.0000\n Li Li6 1.0 0.754214 0.5782789999999999 0.500523 1.0000\n Li Li7 1.0 0.873698 0.374973 0.875804 1.0000\n Li Li8 1.0 0.74235 0.25156400000000007 0.5004370000000001 1.0000\n Li Li9 1.0 0.744403 0.9220769999999999 0.500209 1.0000\n Li Li10 1.0 0.625249 0.124885 0.125069 1.0000\n Li Li11 1.0 0.757367 0.578145 0.000502 1.0000\n Li Li12 1.0 0.509078 0.329249 0.25040200000000007 1.0000\n Li Li13 1.0 0.626007 0.12591 0.625245 1.0000\n Li Li14 1.0 0.492645 0.000834000000000001 0.250344 1.0000\n Li Li15 1.0 0.493855 0.671347 0.250107 1.0000\n Li Li16 1.0 0.514921 0.330501 0.750422 1.0000\n Li Li17 1.0 0.37491500000000005 0.875914 0.374783 1.0000\n Li Li18 1.0 0.49031199999999997 0.0028960000000000166 0.7500100000000001 1.0000\n Li Li19 1.0 0.24675500000000006 0.752779 0.9999530000000001 1.0000\n Li Li20 1.0 0.491737 0.668857 0.749594 1.0000\n Li Li21 1.0 0.24217500000000003 0.4182449999999998 0.9994410000000001 1.0000\n Li Li22 1.0 0.3745180000000001 0.875498 0.8750540000000001 1.0000\n Li Li23 1.0 0.262375 0.081086 0.499488 1.0000\n Li Li24 1.0 0.249008 0.7498249999999995 0.499464 1.0000\n Li Li25 1.0 0.125023 0.624873 0.125032 1.0000\n Li Li26 1.0 0.244456 0.41898499999999994 0.49955 1.0000\n Li Li27 1.0 0.009948000000000014 0.830503 0.24966100000000002 1.0000\n Li Li28 1.0 0.261437 0.081071 5.4000000000000005e-05 1.0000\n Li Li29 1.0 0.12751199999999996 0.624366 0.6240080000000001 1.0000\n Li Li30 1.0 0.0006760000000000072 0.498745 0.24947800000000003 1.0000\n Li Li31 1.0 0.00871499999999999 0.830241 0.750305 1.0000\n Li Li32 1.0 0.0007779999999999863 0.498804 0.749985 1.0000\n Ti Ti1 1.0 0.876648 0.03840699999999999 0.374122 1.0000\n Ti Ti2 1.0 0.874291 0.03744900000000007 0.8734820000000001 1.0000\n Ti Ti3 1.0 0.130153 0.2888039999999999 0.626641 1.0000\n Cr Cr1 1.0 0.875079 0.703041 0.374569 1.0000\n Cr Cr2 1.0 0.876976 0.702879 0.875297 1.0000\n Cr Cr3 1.0 0.631545 0.78944 0.124757 1.0000\n Cr Cr4 1.0 0.618386 0.460287 0.12537300000000004 1.0000\n Cr Cr5 1.0 0.620675 0.796745 0.623888 1.0000\n Cr Cr6 1.0 0.629638 0.46198799999999995 0.625267 1.0000\n Cr Cr7 1.0 0.378624 0.548586 0.375714 1.0000\n Cr Cr8 1.0 0.3708459999999999 0.21279800000000001 0.374544 1.0000\n Cr Cr9 1.0 0.38115800000000005 0.5474140000000001 0.8764610000000002 1.0000\n Cr Cr10 1.0 0.368966 0.2117429999999999 0.875058 1.0000\n Cr Cr11 1.0 0.117919 0.9602439999999999 0.12533 1.0000\n Cr Cr12 1.0 0.131374 0.28971999999999987 0.124906 1.0000\n Cr Cr13 1.0 0.12004100000000001 0.9522879999999999 0.6241950000000002 1.0000\n O O1 1.0 0.966173 0.101287 0.068287 1.0000\n O O2 1.0 0.918937 0.783198 0.068732 1.0000\n O O3 1.0 0.926266 0.42722299999999985 0.068686 1.0000\n O O4 1.0 0.965366 0.10417200000000001 0.568565 1.0000\n O O5 1.0 0.830384 0.9668379999999999 0.181217 1.0000\n O O6 1.0 0.824672 0.322859 0.181764 1.0000\n O O7 1.0 0.9355790000000002 0.788057 0.5685400000000002 1.0000\n O O8 1.0 0.919368 0.42899000000000004 0.567376 1.0000\n O O9 1.0 0.7845020000000001 0.648614 0.18164500000000003 1.0000\n O O10 1.0 0.71405 0.8536359999999997 0.318543 1.0000\n O O11 1.0 0.8132499999999999 0.9585129999999998 0.68103 1.0000\n O O12 1.0 0.8272470000000001 0.3207519999999999 0.6839840000000001 1.0000\n O O13 1.0 0.687643 0.5385289999999999 0.31886000000000003 1.0000\n O O14 1.0 0.672369 0.178723 0.31741 1.0000\n O O15 1.0 0.783404 0.640254 0.6797 1.0000\n O O16 1.0 0.713279 0.853248 0.8185590000000001 1.0000\n O O17 1.0 0.465792 0.6012979999999999 0.068856 1.0000\n O O18 1.0 0.565154 0.711391 0.4312750000000001 1.0000\n O O19 1.0 0.571173 0.07355900000000004 0.43260400000000004 1.0000\n O O20 1.0 0.687424 0.5390459999999998 0.819207 1.0000\n O O21 1.0 0.6743100000000001 0.17976099999999995 0.8179440000000001 1.0000\n O O22 1.0 0.426773 0.926498 0.068536 1.0000\n O O23 1.0 0.418754 0.2835579999999999 0.069028 1.0000\n O O24 1.0 0.535393 0.396497 0.430437 1.0000\n O O25 1.0 0.462585 0.6121669999999998 0.568656 1.0000\n O O26 1.0 0.564544 0.712162 0.931524 1.0000\n O O27 1.0 0.570075 0.07454900000000005 0.932522 1.0000\n O O28 1.0 0.322923 0.823609 0.18156 1.0000\n O O29 1.0 0.332058 0.4663300000000001 0.181766 1.0000\n O O30 1.0 0.433127 0.9250499999999999 0.566942 1.0000\n O O31 1.0 0.43286800000000003 0.2876989999999999 0.569157 1.0000\n O O32 1.0 0.5360950000000001 0.39743500000000004 0.9314270000000001 1.0000\n O O33 1.0 0.284538 0.148656 0.181471 1.0000\n O O34 1.0 0.21654199999999998 0.3580779999999999 0.319755 1.0000\n O O35 1.0 0.313621 0.825121 0.682046 1.0000\n O O36 1.0 0.32576299999999997 0.46631799999999995 0.681172 1.0000\n O O37 1.0 0.183684 0.673074 0.317068 1.0000\n O O38 1.0 0.177054 0.03433899999999999 0.31766 1.0000\n O O39 1.0 0.286982 0.138926 0.681306 1.0000\n O O40 1.0 0.21699600000000005 0.35581 0.8198630000000002 1.0000\n O O41 1.0 0.06533099999999996 0.575097 0.432206 1.0000\n O O42 1.0 0.079017 0.215833 0.431255 1.0000\n O O43 1.0 0.183871 0.672139 0.817446 1.0000\n O O44 1.0 0.17550599999999997 0.03319199999999999 0.817686 1.0000\n O O45 1.0 0.036195999999999985 0.889515 0.431243 1.0000\n O O46 1.0 0.06604900000000002 0.574964 0.9326440000000001 1.0000\n O O47 1.0 0.07860000000000009 0.21667700000000006 0.9313140000000001 1.0000\n O O48 1.0 0.03472000000000006 0.889619 0.9315140000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li32Ti3Cr13O48Br\n_chemical_formula_sum \"Li32 Ti3 Cr13 O48 Br1\"\n_cell_length_a 5.054473\n_cell_length_b 8.74335811\n_cell_length_c 19.54708124\n_cell_angle_alpha 97.99953062\n_cell_angle_beta 94.93879759\n_cell_angle_gamma 89.58071161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.990839 0.168975 0.249273 1.0000\n Li Li2 1.0 0.874485 0.374975 0.375294 1.0000\n Li Li3 1.0 0.749548 0.251315 0.000254 1.0000\n Li Li4 1.0 0.740983 0.920547 0.000725 1.0000\n Li Li5 1.0 0.9916899999999998 0.16904100000000008 0.749933 1.0000\n Li Li6 1.0 0.754214 0.5782789999999999 0.500523 1.0000\n Li Li7 1.0 0.873698 0.374973 0.875804 1.0000\n Li Li8 1.0 0.74235 0.25156400000000007 0.5004370000000001 1.0000\n Li Li9 1.0 0.744403 0.9220769999999999 0.500209 1.0000\n Li Li10 1.0 0.625249 0.124885 0.125069 1.0000\n Li Li11 1.0 0.757367 0.578145 0.000502 1.0000\n Li Li12 1.0 0.509078 0.329249 0.25040200000000007 1.0000\n Li Li13 1.0 0.626007 0.12591 0.625245 1.0000\n Li Li14 1.0 0.492645 0.000834000000000001 0.250344 1.0000\n Li Li15 1.0 0.493855 0.671347 0.250107 1.0000\n Li Li16 1.0 0.514921 0.330501 0.750422 1.0000\n Li Li17 1.0 0.37491500000000005 0.875914 0.374783 1.0000\n Li Li18 1.0 0.49031199999999997 0.0028960000000000166 0.7500100000000001 1.0000\n Li Li19 1.0 0.24675500000000006 0.752779 0.9999530000000001 1.0000\n Li Li20 1.0 0.491737 0.668857 0.749594 1.0000\n Li Li21 1.0 0.24217500000000003 0.4182449999999998 0.9994410000000001 1.0000\n Li Li22 1.0 0.3745180000000001 0.875498 0.8750540000000001 1.0000\n Li Li23 1.0 0.262375 0.081086 0.499488 1.0000\n Li Li24 1.0 0.249008 0.7498249999999995 0.499464 1.0000\n Li Li25 1.0 0.125023 0.624873 0.125032 1.0000\n Li Li26 1.0 0.244456 0.41898499999999994 0.49955 1.0000\n Li Li27 1.0 0.009948000000000014 0.830503 0.24966100000000002 1.0000\n Li Li28 1.0 0.261437 0.081071 5.4000000000000005e-05 1.0000\n Li Li29 1.0 0.12751199999999996 0.624366 0.6240080000000001 1.0000\n Li Li30 1.0 0.0006760000000000072 0.498745 0.24947800000000003 1.0000\n Li Li31 1.0 0.00871499999999999 0.830241 0.750305 1.0000\n Li Li32 1.0 0.0007779999999999863 0.498804 0.749985 1.0000\n Ti Ti1 1.0 0.876648 0.03840699999999999 0.374122 1.0000\n Ti Ti2 1.0 0.874291 0.03744900000000007 0.8734820000000001 1.0000\n Ti Ti3 1.0 0.130153 0.2888039999999999 0.626641 1.0000\n Cr Cr1 1.0 0.875079 0.703041 0.374569 1.0000\n Cr Cr2 1.0 0.876976 0.702879 0.875297 1.0000\n Cr Cr3 1.0 0.631545 0.78944 0.124757 1.0000\n Cr Cr4 1.0 0.618386 0.460287 0.12537300000000004 1.0000\n Cr Cr5 1.0 0.620675 0.796745 0.623888 1.0000\n Cr Cr6 1.0 0.629638 0.46198799999999995 0.625267 1.0000\n Cr Cr7 1.0 0.378624 0.548586 0.375714 1.0000\n Cr Cr8 1.0 0.3708459999999999 0.21279800000000001 0.374544 1.0000\n Cr Cr9 1.0 0.38115800000000005 0.5474140000000001 0.8764610000000002 1.0000\n Cr Cr10 1.0 0.368966 0.2117429999999999 0.875058 1.0000\n Cr Cr11 1.0 0.117919 0.9602439999999999 0.12533 1.0000\n Cr Cr12 1.0 0.131374 0.28971999999999987 0.124906 1.0000\n Cr Cr13 1.0 0.12004100000000001 0.9522879999999999 0.6241950000000002 1.0000\n O O1 1.0 0.966173 0.101287 0.068287 1.0000\n O O2 1.0 0.918937 0.783198 0.068732 1.0000\n O O3 1.0 0.926266 0.42722299999999985 0.068686 1.0000\n O O4 1.0 0.965366 0.10417200000000001 0.568565 1.0000\n O O5 1.0 0.830384 0.9668379999999999 0.181217 1.0000\n O O6 1.0 0.824672 0.322859 0.181764 1.0000\n O O7 1.0 0.9355790000000002 0.788057 0.5685400000000002 1.0000\n O O8 1.0 0.919368 0.42899000000000004 0.567376 1.0000\n O O9 1.0 0.7845020000000001 0.648614 0.18164500000000003 1.0000\n O O10 1.0 0.71405 0.8536359999999997 0.318543 1.0000\n O O11 1.0 0.8132499999999999 0.9585129999999998 0.68103 1.0000\n O O12 1.0 0.8272470000000001 0.3207519999999999 0.6839840000000001 1.0000\n O O13 1.0 0.687643 0.5385289999999999 0.31886000000000003 1.0000\n O O14 1.0 0.672369 0.178723 0.31741 1.0000\n O O15 1.0 0.783404 0.640254 0.6797 1.0000\n O O16 1.0 0.713279 0.853248 0.8185590000000001 1.0000\n O O17 1.0 0.465792 0.6012979999999999 0.068856 1.0000\n O O18 1.0 0.565154 0.711391 0.4312750000000001 1.0000\n O O19 1.0 0.571173 0.07355900000000004 0.43260400000000004 1.0000\n O O20 1.0 0.687424 0.5390459999999998 0.819207 1.0000\n O O21 1.0 0.6743100000000001 0.17976099999999995 0.8179440000000001 1.0000\n O O22 1.0 0.426773 0.926498 0.068536 1.0000\n O O23 1.0 0.418754 0.2835579999999999 0.069028 1.0000\n O O24 1.0 0.535393 0.396497 0.430437 1.0000\n O O25 1.0 0.462585 0.6121669999999998 0.568656 1.0000\n O O26 1.0 0.564544 0.712162 0.931524 1.0000\n O O27 1.0 0.570075 0.07454900000000005 0.932522 1.0000\n O O28 1.0 0.322923 0.823609 0.18156 1.0000\n O O29 1.0 0.332058 0.4663300000000001 0.181766 1.0000\n O O30 1.0 0.433127 0.9250499999999999 0.566942 1.0000\n O O31 1.0 0.43286800000000003 0.2876989999999999 0.569157 1.0000\n O O32 1.0 0.5360950000000001 0.39743500000000004 0.9314270000000001 1.0000\n O O33 1.0 0.284538 0.148656 0.181471 1.0000\n O O34 1.0 0.21654199999999998 0.3580779999999999 0.319755 1.0000\n O O35 1.0 0.313621 0.825121 0.682046 1.0000\n O O36 1.0 0.32576299999999997 0.46631799999999995 0.681172 1.0000\n O O37 1.0 0.183684 0.673074 0.317068 1.0000\n O O38 1.0 0.177054 0.03433899999999999 0.31766 1.0000\n O O39 1.0 0.286982 0.138926 0.681306 1.0000\n O O40 1.0 0.21699600000000005 0.35581 0.8198630000000002 1.0000\n O O41 1.0 0.06533099999999996 0.575097 0.432206 1.0000\n O O42 1.0 0.079017 0.215833 0.431255 1.0000\n O O43 1.0 0.183871 0.672139 0.817446 1.0000\n O O44 1.0 0.17550599999999997 0.03319199999999999 0.817686 1.0000\n O O45 1.0 0.036195999999999985 0.889515 0.431243 1.0000\n O O46 1.0 0.06604900000000002 0.574964 0.9326440000000001 1.0000\n O O47 1.0 0.07860000000000009 0.21667700000000006 0.9313140000000001 1.0000\n O O48 1.0 0.03472000000000006 0.889619 0.9315140000000002 1.0000\n Br Br1 1.0 0.7516513109999999 0.33923227 0.000320712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48eda281-0232-4313-94b0-a90e798d8d11", "mp_id": "mp-1080028", "action_prompt": "Insert a I atom in the line between atoms at indices 3 and 6, and the inserted atom must be 3.75 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2ZrTiO6\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2ZrTiO6I\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6 I1\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n I I1 1.0 0.22696468799999994 0.648469488 0.059434176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85e819ee-77b0-4a48-ae71-ea80bc23c687", "mp_id": "mp-1175073", "action_prompt": "Insert a Cl atom in the line between atoms at indices 0 and 16, and the inserted atom must be 1.68 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12\n_chemical_formula_sum \"Li7 Mn2 Co3 O12\"\n_cell_length_a 8.813284\n_cell_length_b 5.034429\n_cell_length_c 5.11380087\n_cell_angle_alpha 70.78771484\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.824827 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.661497 0.49999999999999994 0.49999999999999994 1.0000\n Li Li3 1.0 0.49657299999999993 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.3404309999999998 0.49999999999999994 0.49999999999999994 1.0000\n Li Li5 1.0 0.178816 0.0 0.49999999999999994 1.0000\n Li Li6 1.0 0.9978639999999998 0.49999999999999994 0.49999999999999994 1.0000\n Li Li7 1.0 0.33650899999999995 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0034119999999999992 0.0 0.0 1.0000\n Mn Mn2 1.0 0.170943 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.8247379999999996 0.49999999999999994 0.0 1.0000\n Co Co2 1.0 0.658417 0.0 0.0 1.0000\n Co Co3 1.0 0.493826 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.842501 0.7674730000000002 0.22423100000000004 1.0000\n O O2 1.0 0.6718239999999998 0.2585210000000001 0.235818 1.0000\n O O3 1.0 0.5081129999999999 0.7477019999999999 0.227391 1.0000\n O O4 1.0 0.323457 0.27664 0.234517 1.0000\n O O5 1.0 0.154198 0.7487850000000001 0.22086000000000003 1.0000\n O O6 1.0 0.00598 0.252967 0.218872 1.0000\n O O7 1.0 0.842501 0.23252700000000004 0.775769 1.0000\n O O8 1.0 0.6718239999999998 0.7414789999999999 0.764182 1.0000\n O O9 1.0 0.5081129999999999 0.252298 0.772609 1.0000\n O O10 1.0 0.323457 0.72336 0.7654830000000001 1.0000\n O O11 1.0 0.154198 0.25121499999999997 0.7791400000000002 1.0000\n O O12 1.0 0.00598 0.7470329999999998 0.7811280000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12Cl\n_chemical_formula_sum \"Li7 Mn2 Co3 O12 Cl1\"\n_cell_length_a 8.813284\n_cell_length_b 5.034429\n_cell_length_c 5.11380087\n_cell_angle_alpha 70.78771484\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.824827 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.661497 0.49999999999999994 0.49999999999999994 1.0000\n Li Li3 1.0 0.49657299999999993 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.3404309999999998 0.49999999999999994 0.49999999999999994 1.0000\n Li Li5 1.0 0.178816 0.0 0.49999999999999994 1.0000\n Li Li6 1.0 0.9978639999999998 0.49999999999999994 0.49999999999999994 1.0000\n Li Li7 1.0 0.33650899999999995 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0034119999999999992 0.0 0.0 1.0000\n Mn Mn2 1.0 0.170943 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.8247379999999996 0.49999999999999994 0.0 1.0000\n Co Co2 1.0 0.658417 0.0 0.0 1.0000\n Co Co3 1.0 0.493826 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.842501 0.7674730000000002 0.22423100000000004 1.0000\n O O2 1.0 0.6718239999999998 0.2585210000000001 0.235818 1.0000\n O O3 1.0 0.5081129999999999 0.7477019999999999 0.227391 1.0000\n O O4 1.0 0.323457 0.27664 0.234517 1.0000\n O O5 1.0 0.154198 0.7487850000000001 0.22086000000000003 1.0000\n O O6 1.0 0.00598 0.252967 0.218872 1.0000\n O O7 1.0 0.842501 0.23252700000000004 0.775769 1.0000\n O O8 1.0 0.6718239999999998 0.7414789999999999 0.764182 1.0000\n O O9 1.0 0.5081129999999999 0.252298 0.772609 1.0000\n O O10 1.0 0.323457 0.72336 0.7654830000000001 1.0000\n O O11 1.0 0.154198 0.25121499999999997 0.7791400000000002 1.0000\n O O12 1.0 0.00598 0.7470329999999998 0.7811280000000002 1.0000\n Cl Cl1 1.0 0.661864153 0.18195475500000002 0.4321689799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb454774-207d-4d30-9c3a-628a911caef2", "mp_id": "mp-1228475", "action_prompt": "Insert a Nh atom in the line between atoms at indices 47 and 20, and the inserted atom must be 3.54 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28Nh\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28 Nh1\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n Nh Nh1 1.0 0.34954884599999997 0.36722760600000004 0.70909357 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6f03fa9-4217-4095-a5eb-fd757adf441a", "mp_id": "mp-505638", "action_prompt": "Insert a Sr atom in the line between atoms at indices 18 and 22, and the inserted atom must be 5.13 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb12Cr4Se24\n_chemical_formula_sum \"Tb12 Cr4 Se24\"\n_cell_length_a 3.93849841\n_cell_length_b 13.95269839\n_cell_length_c 16.78435688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.31956501 0.14811550999999998 1.0000\n Tb Tb2 1.0 0.0 0.68043499 0.85188449 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.81956501 0.35188449 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.18043499 0.64811551 1.0000\n Tb Tb5 1.0 0.0 0.55116945 0.27783770999999996 1.0000\n Tb Tb6 1.0 0.0 0.44883055 0.72216229 1.0000\n Tb Tb7 1.0 0.49999999999999994 0.051169449999999984 0.22216229 1.0000\n Tb Tb8 1.0 0.49999999999999994 0.9488305499999999 0.77783771 1.0000\n Tb Tb9 1.0 0.0 0.7571504199999999 0.09683013 1.0000\n Tb Tb10 1.0 0.0 0.24284958 0.90316987 1.0000\n Tb Tb11 1.0 0.49999999999999994 0.25715042 0.40316987 1.0000\n Tb Tb12 1.0 0.49999999999999994 0.74284958 0.59683013 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.0 0.10284204 0.75426909 1.0000\n Se Se2 1.0 0.0 0.89715796 0.24573090999999997 1.0000\n Se Se3 1.0 0.49999999999999994 0.60284204 0.74573091 1.0000\n Se Se4 1.0 0.49999999999999994 0.39715796 0.25426909 1.0000\n Se Se5 1.0 0.0 0.12069909 0.10905566999999995 1.0000\n Se Se6 1.0 0.0 0.87930091 0.89094433 1.0000\n Se Se7 1.0 0.49999999999999994 0.62069909 0.39094433 1.0000\n Se Se8 1.0 0.49999999999999994 0.37930091 0.6090556699999997 1.0000\n Se Se9 1.0 0.0 0.19035631999999997 0.29020770999999984 1.0000\n Se Se10 1.0 0.0 0.8096436799999999 0.70979229 1.0000\n Se Se11 1.0 0.49999999999999994 0.69035632 0.20979229 1.0000\n Se Se12 1.0 0.49999999999999994 0.30964368 0.79020771 1.0000\n Se Se13 1.0 0.0 0.18073128 0.52061873 1.0000\n Se Se14 1.0 0.0 0.81926872 0.47938126999999997 1.0000\n Se Se15 1.0 0.49999999999999994 0.68073128 0.97938127 1.0000\n Se Se16 1.0 0.49999999999999994 0.31926872 0.02061873 1.0000\n Se Se17 1.0 0.0 0.41803518 0.42354292 1.0000\n Se Se18 1.0 0.0 0.5819648199999999 0.57645708 1.0000\n Se Se19 1.0 0.49999999999999994 0.91803518 0.07645708 1.0000\n Se Se20 1.0 0.49999999999999994 0.08196482 0.92354292 1.0000\n Se Se21 1.0 0.0 0.52278978 0.09792176 1.0000\n Se Se22 1.0 0.0 0.47721022 0.90207824 1.0000\n Se Se23 1.0 0.49999999999999994 0.02278978 0.40207824 1.0000\n Se Se24 1.0 0.49999999999999994 0.9772102199999998 0.59792176 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb12Cr4Se24Sr\n_chemical_formula_sum \"Tb12 Cr4 Se24 Sr1\"\n_cell_length_a 3.93849841\n_cell_length_b 13.95269839\n_cell_length_c 16.78435688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.31956501 0.14811550999999998 1.0000\n Tb Tb2 1.0 0.0 0.68043499 0.85188449 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.81956501 0.35188449 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.18043499 0.64811551 1.0000\n Tb Tb5 1.0 0.0 0.55116945 0.27783770999999996 1.0000\n Tb Tb6 1.0 0.0 0.44883055 0.72216229 1.0000\n Tb Tb7 1.0 0.49999999999999994 0.051169449999999984 0.22216229 1.0000\n Tb Tb8 1.0 0.49999999999999994 0.9488305499999999 0.77783771 1.0000\n Tb Tb9 1.0 0.0 0.7571504199999999 0.09683013 1.0000\n Tb Tb10 1.0 0.0 0.24284958 0.90316987 1.0000\n Tb Tb11 1.0 0.49999999999999994 0.25715042 0.40316987 1.0000\n Tb Tb12 1.0 0.49999999999999994 0.74284958 0.59683013 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.0 0.10284204 0.75426909 1.0000\n Se Se2 1.0 0.0 0.89715796 0.24573090999999997 1.0000\n Se Se3 1.0 0.49999999999999994 0.60284204 0.74573091 1.0000\n Se Se4 1.0 0.49999999999999994 0.39715796 0.25426909 1.0000\n Se Se5 1.0 0.0 0.12069909 0.10905566999999995 1.0000\n Se Se6 1.0 0.0 0.87930091 0.89094433 1.0000\n Se Se7 1.0 0.49999999999999994 0.62069909 0.39094433 1.0000\n Se Se8 1.0 0.49999999999999994 0.37930091 0.6090556699999997 1.0000\n Se Se9 1.0 0.0 0.19035631999999997 0.29020770999999984 1.0000\n Se Se10 1.0 0.0 0.8096436799999999 0.70979229 1.0000\n Se Se11 1.0 0.49999999999999994 0.69035632 0.20979229 1.0000\n Se Se12 1.0 0.49999999999999994 0.30964368 0.79020771 1.0000\n Se Se13 1.0 0.0 0.18073128 0.52061873 1.0000\n Se Se14 1.0 0.0 0.81926872 0.47938126999999997 1.0000\n Se Se15 1.0 0.49999999999999994 0.68073128 0.97938127 1.0000\n Se Se16 1.0 0.49999999999999994 0.31926872 0.02061873 1.0000\n Se Se17 1.0 0.0 0.41803518 0.42354292 1.0000\n Se Se18 1.0 0.0 0.5819648199999999 0.57645708 1.0000\n Se Se19 1.0 0.49999999999999994 0.91803518 0.07645708 1.0000\n Se Se20 1.0 0.49999999999999994 0.08196482 0.92354292 1.0000\n Se Se21 1.0 0.0 0.52278978 0.09792176 1.0000\n Se Se22 1.0 0.0 0.47721022 0.90207824 1.0000\n Se Se23 1.0 0.49999999999999994 0.02278978 0.40207824 1.0000\n Se Se24 1.0 0.49999999999999994 0.9772102199999998 0.59792176 1.0000\n Sr Sr1 1.0 0.49999999999999994 0.618199103 0.4406144512 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "415e63f2-e74a-4626-855d-e79a9cbf1747", "mp_id": "mp-2227274", "action_prompt": "Insert a Tl atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.82 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgW2Br4O4\n_chemical_formula_sum \"Mg1 W2 Br4 O4\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgW2Br4O4Tl\n_chemical_formula_sum \"Mg1 W2 Br4 O4 Tl1\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n Tl Tl1 1.0 0.31212661834000005 0.76220300092 0.88681105934 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21def501-ade7-4137-9f9b-2968e0b986be", "mp_id": "mp-773104", "action_prompt": "Insert a No atom in the line between atoms at indices 5 and 17, and the inserted atom must be 3.50 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr24Fe16O55\n_chemical_formula_sum \"Sr24 Fe16 O55\"\n_cell_length_a 11.92926253\n_cell_length_b 11.92926253\n_cell_length_c 11.06873282\n_cell_angle_alpha 76.58739133\n_cell_angle_beta 76.58739133\n_cell_angle_gamma 117.50833022000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25908700000000007 0.259087 0.8704749999999999 1.0000\n Sr Sr2 1.0 0.06840099999999996 0.434941 0.874471 1.0000\n Sr Sr3 1.0 0.00012399999999999187 0.0001239999999999944 0.740768 1.0000\n Sr Sr4 1.0 0.4349409999999999 0.06840100000000002 0.874471 1.0000\n Sr Sr5 1.0 0.8170889999999998 0.18328900000000006 0.7487649999999999 1.0000\n Sr Sr6 1.0 0.18328899999999998 0.817089 0.7487649999999999 1.0000\n Sr Sr7 1.0 0.9998760000000001 0.999876 0.25923199999999996 1.0000\n Sr Sr8 1.0 0.432977 0.06729499999999998 0.37462 1.0000\n Sr Sr9 1.0 0.06729499999999992 0.432977 0.37462 1.0000\n Sr Sr10 1.0 0.25147699999999995 0.25147699999999995 0.374235 1.0000\n Sr Sr11 1.0 0.682545 0.31745500000000004 0.4999999999999999 1.0000\n Sr Sr12 1.0 0.317455 0.682545 0.4999999999999999 1.0000\n Sr Sr13 1.0 0.9327049999999997 0.567023 0.62538 1.0000\n Sr Sr14 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr15 1.0 0.567023 0.9327050000000001 0.62538 1.0000\n Sr Sr16 1.0 0.748523 0.748523 0.625765 1.0000\n Sr Sr17 1.0 0.8167109999999999 0.182911 0.251235 1.0000\n Sr Sr18 1.0 0.18291099999999988 0.816711 0.251235 1.0000\n Sr Sr19 1.0 0.6810589999999997 0.318941 0.0 1.0000\n Sr Sr20 1.0 0.9315989999999998 0.565059 0.125529 1.0000\n Sr Sr21 1.0 0.7409129999999998 0.7409129999999999 0.129525 1.0000\n Sr Sr22 1.0 0.318941 0.681059 0.0 1.0000\n Sr Sr23 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Sr Sr24 1.0 0.5650590000000001 0.9315990000000001 0.125529 1.0000\n Fe Fe1 1.0 0.5978079999999999 0.4032329999999999 0.749412 1.0000\n Fe Fe2 1.0 0.403233 0.597808 0.749412 1.0000\n Fe Fe3 1.0 0.8473919999999998 0.654386 0.87517 1.0000\n Fe Fe4 1.0 0.3460689999999999 0.15278499999999998 0.62589 1.0000\n Fe Fe5 1.0 0.654386 0.847392 0.87517 1.0000\n Fe Fe6 1.0 0.15278499999999998 0.3460690000000001 0.62589 1.0000\n Fe Fe7 1.0 0.9023359999999998 0.097664 0.4999999999999999 1.0000\n Fe Fe8 1.0 0.09766399999999996 0.902336 0.4999999999999999 1.0000\n Fe Fe9 1.0 0.345614 0.152608 0.12483 1.0000\n Fe Fe10 1.0 0.5967669999999999 0.402192 0.250588 1.0000\n Fe Fe11 1.0 0.152608 0.345614 0.12483 1.0000\n Fe Fe12 1.0 0.6539309999999999 0.8472149999999998 0.37411 1.0000\n Fe Fe13 1.0 0.847215 0.653931 0.37411 1.0000\n Fe Fe14 1.0 0.402192 0.5967669999999999 0.250588 1.0000\n Fe Fe15 1.0 0.894629 0.10537100000000002 0.0 1.0000\n Fe Fe16 1.0 0.105371 0.894629 0.0 1.0000\n O O1 1.0 0.030594999999999945 0.210691 0.819089 1.0000\n O O2 1.0 0.21069099999999996 0.030595000000000004 0.819089 1.0000\n O O3 1.0 0.27923599999999993 0.4699960000000001 0.9369609999999999 1.0000\n O O4 1.0 0.4699959999999997 0.27923600000000004 0.9369609999999999 1.0000\n O O5 1.0 0.9468249999999999 0.56182 0.876209 1.0000\n O O6 1.0 0.22056599999999998 0.029184000000000033 0.5625589999999999 1.0000\n O O7 1.0 0.693505 0.306233 0.7490739999999999 1.0000\n O O8 1.0 0.02918400000000003 0.22056600000000007 0.5625589999999999 1.0000\n O O9 1.0 0.500072 0.5000720000000001 0.749767 1.0000\n O O10 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.05370099999999995 0.4395049999999999 0.630012 1.0000\n O O12 1.0 0.9694599999999993 0.7897520000000001 0.939647 1.0000\n O O13 1.0 0.2791789999999999 0.470265 0.6879949999999999 1.0000\n O O14 1.0 0.529058 0.720609 0.811821 1.0000\n O O15 1.0 0.7488910000000001 0.7488910000000001 0.874252 1.0000\n O O16 1.0 0.306232 0.693505 0.7490739999999999 1.0000\n O O17 1.0 0.7897520000000001 0.96946 0.939647 1.0000\n O O18 1.0 0.720609 0.529058 0.811821 1.0000\n O O19 1.0 0.439505 0.053700999999999985 0.630012 1.0000\n O O20 1.0 0.47026500000000004 0.27917900000000007 0.6879949999999999 1.0000\n O O21 1.0 0.5618199999999999 0.9468249999999999 0.876209 1.0000\n O O22 1.0 0.2511620000000001 0.2511620000000001 0.6231639999999999 1.0000\n O O23 1.0 0.220136 0.028973000000000016 0.31266 1.0000\n O O24 1.0 0.4714229999999999 0.279536 0.437059 1.0000\n O O25 1.0 0.528577 0.7204639999999999 0.562941 1.0000\n O O26 1.0 0.028973000000000002 0.220136 0.31266 1.0000\n O O27 1.0 0.19416499999999998 0.805835 0.4999999999999999 1.0000\n O O28 1.0 0.279536 0.471423 0.437059 1.0000\n O O29 1.0 0.8058349999999999 0.19416500000000006 0.4999999999999999 1.0000\n O O30 1.0 0.7798639999999997 0.9710269999999999 0.68734 1.0000\n O O31 1.0 0.7204639999999998 0.528577 0.562941 1.0000\n O O32 1.0 0.9710269999999994 0.779864 0.68734 1.0000\n O O33 1.0 0.030539999999999977 0.210248 0.060353 1.0000\n O O34 1.0 0.4709419999999999 0.279391 0.188179 1.0000\n O O35 1.0 0.05317500000000003 0.43818000000000007 0.123791 1.0000\n O O36 1.0 0.21024799999999996 0.030539999999999998 0.060353 1.0000\n O O37 1.0 0.43817999999999996 0.05317499999999999 0.123791 1.0000\n O O38 1.0 0.251109 0.251109 0.125748 1.0000\n O O39 1.0 0.27939099999999994 0.47094199999999997 0.188179 1.0000\n O O40 1.0 0.748838 0.748838 0.37683599999999995 1.0000\n O O41 1.0 0.9462989999999998 0.560495 0.36998799999999993 1.0000\n O O42 1.0 0.7794339999999998 0.970816 0.43744099999999997 1.0000\n O O43 1.0 0.30649499999999985 0.6937669999999998 0.250926 1.0000\n O O44 1.0 0.49992799999999993 0.499928 0.250233 1.0000\n O O45 1.0 0.5297349999999998 0.7208209999999999 0.312005 1.0000\n O O46 1.0 0.693767 0.306495 0.250926 1.0000\n O O47 1.0 0.9708159999999998 0.779434 0.43744099999999997 1.0000\n O O48 1.0 0.560495 0.946299 0.36998799999999993 1.0000\n O O49 1.0 0.720821 0.529735 0.312005 1.0000\n O O50 1.0 0.801412 0.19858800000000001 0.0 1.0000\n O O51 1.0 0.19858800000000001 0.8014119999999999 0.0 1.0000\n O O52 1.0 0.530004 0.720764 0.063039 1.0000\n O O53 1.0 0.7893089999999999 0.969405 0.180911 1.0000\n O O54 1.0 0.7207639999999997 0.530004 0.063039 1.0000\n O O55 1.0 0.9694049999999999 0.78931 0.180911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr24Fe16O55No\n_chemical_formula_sum \"Sr24 Fe16 O55 No1\"\n_cell_length_a 11.92926253\n_cell_length_b 11.92926253\n_cell_length_c 11.06873282\n_cell_angle_alpha 76.58739133\n_cell_angle_beta 76.58739133\n_cell_angle_gamma 117.50833022000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25908700000000007 0.259087 0.8704749999999999 1.0000\n Sr Sr2 1.0 0.06840099999999996 0.434941 0.874471 1.0000\n Sr Sr3 1.0 0.00012399999999999187 0.0001239999999999944 0.740768 1.0000\n Sr Sr4 1.0 0.4349409999999999 0.06840100000000002 0.874471 1.0000\n Sr Sr5 1.0 0.8170889999999998 0.18328900000000006 0.7487649999999999 1.0000\n Sr Sr6 1.0 0.18328899999999998 0.817089 0.7487649999999999 1.0000\n Sr Sr7 1.0 0.9998760000000001 0.999876 0.25923199999999996 1.0000\n Sr Sr8 1.0 0.432977 0.06729499999999998 0.37462 1.0000\n Sr Sr9 1.0 0.06729499999999992 0.432977 0.37462 1.0000\n Sr Sr10 1.0 0.25147699999999995 0.25147699999999995 0.374235 1.0000\n Sr Sr11 1.0 0.682545 0.31745500000000004 0.4999999999999999 1.0000\n Sr Sr12 1.0 0.317455 0.682545 0.4999999999999999 1.0000\n Sr Sr13 1.0 0.9327049999999997 0.567023 0.62538 1.0000\n Sr Sr14 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr15 1.0 0.567023 0.9327050000000001 0.62538 1.0000\n Sr Sr16 1.0 0.748523 0.748523 0.625765 1.0000\n Sr Sr17 1.0 0.8167109999999999 0.182911 0.251235 1.0000\n Sr Sr18 1.0 0.18291099999999988 0.816711 0.251235 1.0000\n Sr Sr19 1.0 0.6810589999999997 0.318941 0.0 1.0000\n Sr Sr20 1.0 0.9315989999999998 0.565059 0.125529 1.0000\n Sr Sr21 1.0 0.7409129999999998 0.7409129999999999 0.129525 1.0000\n Sr Sr22 1.0 0.318941 0.681059 0.0 1.0000\n Sr Sr23 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Sr Sr24 1.0 0.5650590000000001 0.9315990000000001 0.125529 1.0000\n Fe Fe1 1.0 0.5978079999999999 0.4032329999999999 0.749412 1.0000\n Fe Fe2 1.0 0.403233 0.597808 0.749412 1.0000\n Fe Fe3 1.0 0.8473919999999998 0.654386 0.87517 1.0000\n Fe Fe4 1.0 0.3460689999999999 0.15278499999999998 0.62589 1.0000\n Fe Fe5 1.0 0.654386 0.847392 0.87517 1.0000\n Fe Fe6 1.0 0.15278499999999998 0.3460690000000001 0.62589 1.0000\n Fe Fe7 1.0 0.9023359999999998 0.097664 0.4999999999999999 1.0000\n Fe Fe8 1.0 0.09766399999999996 0.902336 0.4999999999999999 1.0000\n Fe Fe9 1.0 0.345614 0.152608 0.12483 1.0000\n Fe Fe10 1.0 0.5967669999999999 0.402192 0.250588 1.0000\n Fe Fe11 1.0 0.152608 0.345614 0.12483 1.0000\n Fe Fe12 1.0 0.6539309999999999 0.8472149999999998 0.37411 1.0000\n Fe Fe13 1.0 0.847215 0.653931 0.37411 1.0000\n Fe Fe14 1.0 0.402192 0.5967669999999999 0.250588 1.0000\n Fe Fe15 1.0 0.894629 0.10537100000000002 0.0 1.0000\n Fe Fe16 1.0 0.105371 0.894629 0.0 1.0000\n O O1 1.0 0.030594999999999945 0.210691 0.819089 1.0000\n O O2 1.0 0.21069099999999996 0.030595000000000004 0.819089 1.0000\n O O3 1.0 0.27923599999999993 0.4699960000000001 0.9369609999999999 1.0000\n O O4 1.0 0.4699959999999997 0.27923600000000004 0.9369609999999999 1.0000\n O O5 1.0 0.9468249999999999 0.56182 0.876209 1.0000\n O O6 1.0 0.22056599999999998 0.029184000000000033 0.5625589999999999 1.0000\n O O7 1.0 0.693505 0.306233 0.7490739999999999 1.0000\n O O8 1.0 0.02918400000000003 0.22056600000000007 0.5625589999999999 1.0000\n O O9 1.0 0.500072 0.5000720000000001 0.749767 1.0000\n O O10 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.05370099999999995 0.4395049999999999 0.630012 1.0000\n O O12 1.0 0.9694599999999993 0.7897520000000001 0.939647 1.0000\n O O13 1.0 0.2791789999999999 0.470265 0.6879949999999999 1.0000\n O O14 1.0 0.529058 0.720609 0.811821 1.0000\n O O15 1.0 0.7488910000000001 0.7488910000000001 0.874252 1.0000\n O O16 1.0 0.306232 0.693505 0.7490739999999999 1.0000\n O O17 1.0 0.7897520000000001 0.96946 0.939647 1.0000\n O O18 1.0 0.720609 0.529058 0.811821 1.0000\n O O19 1.0 0.439505 0.053700999999999985 0.630012 1.0000\n O O20 1.0 0.47026500000000004 0.27917900000000007 0.6879949999999999 1.0000\n O O21 1.0 0.5618199999999999 0.9468249999999999 0.876209 1.0000\n O O22 1.0 0.2511620000000001 0.2511620000000001 0.6231639999999999 1.0000\n O O23 1.0 0.220136 0.028973000000000016 0.31266 1.0000\n O O24 1.0 0.4714229999999999 0.279536 0.437059 1.0000\n O O25 1.0 0.528577 0.7204639999999999 0.562941 1.0000\n O O26 1.0 0.028973000000000002 0.220136 0.31266 1.0000\n O O27 1.0 0.19416499999999998 0.805835 0.4999999999999999 1.0000\n O O28 1.0 0.279536 0.471423 0.437059 1.0000\n O O29 1.0 0.8058349999999999 0.19416500000000006 0.4999999999999999 1.0000\n O O30 1.0 0.7798639999999997 0.9710269999999999 0.68734 1.0000\n O O31 1.0 0.7204639999999998 0.528577 0.562941 1.0000\n O O32 1.0 0.9710269999999994 0.779864 0.68734 1.0000\n O O33 1.0 0.030539999999999977 0.210248 0.060353 1.0000\n O O34 1.0 0.4709419999999999 0.279391 0.188179 1.0000\n O O35 1.0 0.05317500000000003 0.43818000000000007 0.123791 1.0000\n O O36 1.0 0.21024799999999996 0.030539999999999998 0.060353 1.0000\n O O37 1.0 0.43817999999999996 0.05317499999999999 0.123791 1.0000\n O O38 1.0 0.251109 0.251109 0.125748 1.0000\n O O39 1.0 0.27939099999999994 0.47094199999999997 0.188179 1.0000\n O O40 1.0 0.748838 0.748838 0.37683599999999995 1.0000\n O O41 1.0 0.9462989999999998 0.560495 0.36998799999999993 1.0000\n O O42 1.0 0.7794339999999998 0.970816 0.43744099999999997 1.0000\n O O43 1.0 0.30649499999999985 0.6937669999999998 0.250926 1.0000\n O O44 1.0 0.49992799999999993 0.499928 0.250233 1.0000\n O O45 1.0 0.5297349999999998 0.7208209999999999 0.312005 1.0000\n O O46 1.0 0.693767 0.306495 0.250926 1.0000\n O O47 1.0 0.9708159999999998 0.779434 0.43744099999999997 1.0000\n O O48 1.0 0.560495 0.946299 0.36998799999999993 1.0000\n O O49 1.0 0.720821 0.529735 0.312005 1.0000\n O O50 1.0 0.801412 0.19858800000000001 0.0 1.0000\n O O51 1.0 0.19858800000000001 0.8014119999999999 0.0 1.0000\n O O52 1.0 0.530004 0.720764 0.063039 1.0000\n O O53 1.0 0.7893089999999999 0.969405 0.180911 1.0000\n O O54 1.0 0.7207639999999997 0.530004 0.063039 1.0000\n O O55 1.0 0.9694049999999999 0.78931 0.180911 1.0000\n No No1 1.0 0.18304859199999995 0.8168485919999999 0.43233591999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00b52e9c-c99c-439b-93a0-45b1bbf5b97c", "mp_id": "mp-1644899", "action_prompt": "Insert a Os atom in the line between atoms at indices 21 and 26, and the inserted atom must be 1.50 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4C8O24\n_chemical_formula_sum \"Li6 V4 C8 O24\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4C8O24Os\n_chemical_formula_sum \"Li6 V4 C8 O24 Os1\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n Os Os1 1.0 0.16585185100000005 0.3373543139999999 0.448908356 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4a20b51-0bda-4fe5-9cb8-ac6488f504dd", "mp_id": "mp-1183955", "action_prompt": "Insert a K atom in the line between atoms at indices 6 and 2, and the inserted atom must be 6.06 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4H4S4\n_chemical_formula_sum \"Cs4 H4 S4\"\n_cell_length_a 7.45097573\n_cell_length_b 7.45097573\n_cell_length_c 7.45097573\n_cell_angle_alpha 112.21452372999998\n_cell_angle_beta 112.21452372999998\n_cell_angle_gamma 104.11382687999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999994 0.75 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.26720894 0.26720894 0.0 1.0000\n Cs Cs3 1.0 0.7327910599999999 0.73279106 0.0 1.0000\n Cs Cs4 1.0 0.7499999999999999 0.24999999999999986 0.49999999999999983 1.0000\n H H1 1.0 0.08607944999999999 0.24183885999999996 0.32791729999999997 1.0000\n H H2 1.0 0.24183886 0.91392055 0.15575841 1.0000\n H H3 1.0 0.75816114 0.08607944999999995 0.84424159 1.0000\n H H4 1.0 0.9139205499999999 0.75816114 0.6720826999999999 1.0000\n S S1 1.0 0.24180129000000003 0.7513228999999997 0.99312419 1.0000\n S S2 1.0 0.24867710000000004 0.24180128999999995 0.49047838999999993 1.0000\n S S3 1.0 0.7513229000000002 0.7581987099999998 0.50952161 1.0000\n S S4 1.0 0.7581987099999999 0.24867709999999993 0.0068758099999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4H4S4K\n_chemical_formula_sum \"Cs4 H4 S4 K1\"\n_cell_length_a 7.45097573\n_cell_length_b 7.45097573\n_cell_length_c 7.45097573\n_cell_angle_alpha 112.21452372999998\n_cell_angle_beta 112.21452372999998\n_cell_angle_gamma 104.11382687999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999994 0.75 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.26720894 0.26720894 0.0 1.0000\n Cs Cs3 1.0 0.7327910599999999 0.73279106 0.0 1.0000\n Cs Cs4 1.0 0.7499999999999999 0.24999999999999986 0.49999999999999983 1.0000\n H H1 1.0 0.08607944999999999 0.24183885999999996 0.32791729999999997 1.0000\n H H2 1.0 0.24183886 0.91392055 0.15575841 1.0000\n H H3 1.0 0.75816114 0.08607944999999995 0.84424159 1.0000\n H H4 1.0 0.9139205499999999 0.75816114 0.6720826999999999 1.0000\n S S1 1.0 0.24180129000000003 0.7513228999999997 0.99312419 1.0000\n S S2 1.0 0.24867710000000004 0.24180128999999995 0.49047838999999993 1.0000\n S S3 1.0 0.7513229000000002 0.7581987099999998 0.50952161 1.0000\n S S4 1.0 0.7581987099999999 0.24867709999999993 0.0068758099999999996 1.0000\n K K1 1.0 0.7415183675199999 0.51032226616 0.29041910696 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbf631b3-04da-44f9-8b30-040a96b97e51", "mp_id": "mp-770517", "action_prompt": "Insert a Re atom in the line between atoms at indices 13 and 77, and the inserted atom must be 6.37 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li36Al4Ni8O32\n_chemical_formula_sum \"Li36 Al4 Ni8 O32\"\n_cell_length_a 6.370312\n_cell_length_b 7.510015\n_cell_length_c 15.826979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.519277 0.536547 0.5695339999999997 1.0000\n Li Li2 1.0 0.9807229999999998 0.536547 0.5695339999999997 1.0000\n Li Li3 1.0 0.25 0.339374 0.6387889999999997 1.0000\n Li Li4 1.0 0.507028 0.101476 0.6193569999999997 1.0000\n Li Li5 1.0 0.992972 0.101476 0.6193569999999997 1.0000\n Li Li6 1.0 0.75 0.329322 0.6610349999999997 1.0000\n Li Li7 1.0 0.25 0.804662 0.6937149999999996 1.0000\n Li Li8 1.0 0.007929 0.550708 0.7119189999999996 1.0000\n Li Li9 1.0 0.4920709999999999 0.550708 0.7119189999999996 1.0000\n Li Li10 1.0 0.507929 0.050708 0.788081 1.0000\n Li Li11 1.0 0.992071 0.050708 0.788081 1.0000\n Li Li12 1.0 0.75 0.304662 0.8062849999999997 1.0000\n Li Li13 1.0 0.25 0.829322 0.838965 1.0000\n Li Li14 1.0 0.492972 0.601476 0.8806429999999996 1.0000\n Li Li15 1.0 0.007027999999999999 0.601476 0.8806429999999996 1.0000\n Li Li16 1.0 0.75 0.839374 0.8612109999999996 1.0000\n Li Li17 1.0 0.019277 0.036547 0.9304659999999997 1.0000\n Li Li18 1.0 0.48072299999999996 0.036547 0.9304659999999997 1.0000\n Li Li19 1.0 0.519277 0.9634529999999999 0.06953399999999996 1.0000\n Li Li20 1.0 0.9807229999999998 0.9634529999999999 0.06953399999999996 1.0000\n Li Li21 1.0 0.25 0.160626 0.138789 1.0000\n Li Li22 1.0 0.992972 0.39852399999999993 0.11935699999999996 1.0000\n Li Li23 1.0 0.507028 0.39852399999999993 0.11935699999999996 1.0000\n Li Li24 1.0 0.75 0.170678 0.161035 1.0000\n Li Li25 1.0 0.25 0.695338 0.19371499999999992 1.0000\n Li Li26 1.0 0.007929 0.949292 0.2119189999999999 1.0000\n Li Li27 1.0 0.4920709999999999 0.949292 0.2119189999999999 1.0000\n Li Li28 1.0 0.507929 0.449292 0.2880809999999998 1.0000\n Li Li29 1.0 0.992071 0.449292 0.2880809999999998 1.0000\n Li Li30 1.0 0.75 0.195338 0.306285 1.0000\n Li Li31 1.0 0.25 0.670678 0.33896499999999985 1.0000\n Li Li32 1.0 0.492972 0.898524 0.38064299999999984 1.0000\n Li Li33 1.0 0.007027999999999999 0.898524 0.38064299999999984 1.0000\n Li Li34 1.0 0.75 0.6606259999999998 0.361211 1.0000\n Li Li35 1.0 0.019277 0.463453 0.43046599999999985 1.0000\n Li Li36 1.0 0.48072299999999996 0.463453 0.43046599999999985 1.0000\n Al Al1 1.0 0.75 0.841206 0.505538 1.0000\n Al Al2 1.0 0.25 0.341206 0.9944619999999996 1.0000\n Al Al3 1.0 0.75 0.6587939999999999 0.005538 1.0000\n Al Al4 1.0 0.25 0.158794 0.49446199999999985 1.0000\n Ni Ni1 1.0 0.25 0.766721 0.531388 1.0000\n Ni Ni2 1.0 0.75 0.797965 0.699989 1.0000\n Ni Ni3 1.0 0.25 0.297965 0.8000109999999997 1.0000\n Ni Ni4 1.0 0.75 0.266721 0.9686119999999997 1.0000\n Ni Ni5 1.0 0.25 0.733279 0.031388 1.0000\n Ni Ni6 1.0 0.75 0.7020349999999999 0.19998899999999992 1.0000\n Ni Ni7 1.0 0.25 0.202035 0.300011 1.0000\n Ni Ni8 1.0 0.75 0.233279 0.468612 1.0000\n O O1 1.0 0.474272 0.289242 0.5223379999999996 1.0000\n O O2 1.0 0.025728 0.289242 0.5223379999999996 1.0000\n O O3 1.0 0.25 0.003175 0.582733 1.0000\n O O4 1.0 0.25 0.592486 0.6290269999999997 1.0000\n O O5 1.0 0.75 0.5694359999999999 0.6426939999999997 1.0000\n O O6 1.0 0.75 0.960953 0.6018039999999997 1.0000\n O O7 1.0 0.005949 0.275993 0.7210049999999997 1.0000\n O O8 1.0 0.49405099999999996 0.275993 0.7210049999999997 1.0000\n O O9 1.0 0.505949 0.775993 0.7789949999999997 1.0000\n O O10 1.0 0.994051 0.775993 0.7789949999999997 1.0000\n O O11 1.0 0.25 0.460953 0.8981959999999997 1.0000\n O O12 1.0 0.25 0.069436 0.8573059999999997 1.0000\n O O13 1.0 0.75 0.092486 0.8709729999999997 1.0000\n O O14 1.0 0.75 0.503175 0.917267 1.0000\n O O15 1.0 0.974272 0.789242 0.9776619999999997 1.0000\n O O16 1.0 0.525728 0.789242 0.9776619999999997 1.0000\n O O17 1.0 0.474272 0.210758 0.02233799999999999 1.0000\n O O18 1.0 0.025728 0.210758 0.02233799999999999 1.0000\n O O19 1.0 0.25 0.496825 0.08273299999999996 1.0000\n O O20 1.0 0.25 0.907514 0.129027 1.0000\n O O21 1.0 0.75 0.930564 0.142694 1.0000\n O O22 1.0 0.75 0.539047 0.10180399999999996 1.0000\n O O23 1.0 0.005949 0.22400699999999998 0.221005 1.0000\n O O24 1.0 0.49405099999999996 0.22400699999999998 0.221005 1.0000\n O O25 1.0 0.505949 0.724007 0.278995 1.0000\n O O26 1.0 0.994051 0.724007 0.278995 1.0000\n O O27 1.0 0.25 0.039047 0.39819599999999983 1.0000\n O O28 1.0 0.25 0.430564 0.357306 1.0000\n O O29 1.0 0.75 0.40751399999999993 0.370973 1.0000\n O O30 1.0 0.75 0.996825 0.41726699999999983 1.0000\n O O31 1.0 0.974272 0.710758 0.4776619999999998 1.0000\n O O32 1.0 0.525728 0.710758 0.4776619999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li36Al4Ni8O32Re\n_chemical_formula_sum \"Li36 Al4 Ni8 O32 Re1\"\n_cell_length_a 6.370312\n_cell_length_b 7.510015\n_cell_length_c 15.826979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.519277 0.536547 0.5695339999999997 1.0000\n Li Li2 1.0 0.9807229999999998 0.536547 0.5695339999999997 1.0000\n Li Li3 1.0 0.25 0.339374 0.6387889999999997 1.0000\n Li Li4 1.0 0.507028 0.101476 0.6193569999999997 1.0000\n Li Li5 1.0 0.992972 0.101476 0.6193569999999997 1.0000\n Li Li6 1.0 0.75 0.329322 0.6610349999999997 1.0000\n Li Li7 1.0 0.25 0.804662 0.6937149999999996 1.0000\n Li Li8 1.0 0.007929 0.550708 0.7119189999999996 1.0000\n Li Li9 1.0 0.4920709999999999 0.550708 0.7119189999999996 1.0000\n Li Li10 1.0 0.507929 0.050708 0.788081 1.0000\n Li Li11 1.0 0.992071 0.050708 0.788081 1.0000\n Li Li12 1.0 0.75 0.304662 0.8062849999999997 1.0000\n Li Li13 1.0 0.25 0.829322 0.838965 1.0000\n Li Li14 1.0 0.492972 0.601476 0.8806429999999996 1.0000\n Li Li15 1.0 0.007027999999999999 0.601476 0.8806429999999996 1.0000\n Li Li16 1.0 0.75 0.839374 0.8612109999999996 1.0000\n Li Li17 1.0 0.019277 0.036547 0.9304659999999997 1.0000\n Li Li18 1.0 0.48072299999999996 0.036547 0.9304659999999997 1.0000\n Li Li19 1.0 0.519277 0.9634529999999999 0.06953399999999996 1.0000\n Li Li20 1.0 0.9807229999999998 0.9634529999999999 0.06953399999999996 1.0000\n Li Li21 1.0 0.25 0.160626 0.138789 1.0000\n Li Li22 1.0 0.992972 0.39852399999999993 0.11935699999999996 1.0000\n Li Li23 1.0 0.507028 0.39852399999999993 0.11935699999999996 1.0000\n Li Li24 1.0 0.75 0.170678 0.161035 1.0000\n Li Li25 1.0 0.25 0.695338 0.19371499999999992 1.0000\n Li Li26 1.0 0.007929 0.949292 0.2119189999999999 1.0000\n Li Li27 1.0 0.4920709999999999 0.949292 0.2119189999999999 1.0000\n Li Li28 1.0 0.507929 0.449292 0.2880809999999998 1.0000\n Li Li29 1.0 0.992071 0.449292 0.2880809999999998 1.0000\n Li Li30 1.0 0.75 0.195338 0.306285 1.0000\n Li Li31 1.0 0.25 0.670678 0.33896499999999985 1.0000\n Li Li32 1.0 0.492972 0.898524 0.38064299999999984 1.0000\n Li Li33 1.0 0.007027999999999999 0.898524 0.38064299999999984 1.0000\n Li Li34 1.0 0.75 0.6606259999999998 0.361211 1.0000\n Li Li35 1.0 0.019277 0.463453 0.43046599999999985 1.0000\n Li Li36 1.0 0.48072299999999996 0.463453 0.43046599999999985 1.0000\n Al Al1 1.0 0.75 0.841206 0.505538 1.0000\n Al Al2 1.0 0.25 0.341206 0.9944619999999996 1.0000\n Al Al3 1.0 0.75 0.6587939999999999 0.005538 1.0000\n Al Al4 1.0 0.25 0.158794 0.49446199999999985 1.0000\n Ni Ni1 1.0 0.25 0.766721 0.531388 1.0000\n Ni Ni2 1.0 0.75 0.797965 0.699989 1.0000\n Ni Ni3 1.0 0.25 0.297965 0.8000109999999997 1.0000\n Ni Ni4 1.0 0.75 0.266721 0.9686119999999997 1.0000\n Ni Ni5 1.0 0.25 0.733279 0.031388 1.0000\n Ni Ni6 1.0 0.75 0.7020349999999999 0.19998899999999992 1.0000\n Ni Ni7 1.0 0.25 0.202035 0.300011 1.0000\n Ni Ni8 1.0 0.75 0.233279 0.468612 1.0000\n O O1 1.0 0.474272 0.289242 0.5223379999999996 1.0000\n O O2 1.0 0.025728 0.289242 0.5223379999999996 1.0000\n O O3 1.0 0.25 0.003175 0.582733 1.0000\n O O4 1.0 0.25 0.592486 0.6290269999999997 1.0000\n O O5 1.0 0.75 0.5694359999999999 0.6426939999999997 1.0000\n O O6 1.0 0.75 0.960953 0.6018039999999997 1.0000\n O O7 1.0 0.005949 0.275993 0.7210049999999997 1.0000\n O O8 1.0 0.49405099999999996 0.275993 0.7210049999999997 1.0000\n O O9 1.0 0.505949 0.775993 0.7789949999999997 1.0000\n O O10 1.0 0.994051 0.775993 0.7789949999999997 1.0000\n O O11 1.0 0.25 0.460953 0.8981959999999997 1.0000\n O O12 1.0 0.25 0.069436 0.8573059999999997 1.0000\n O O13 1.0 0.75 0.092486 0.8709729999999997 1.0000\n O O14 1.0 0.75 0.503175 0.917267 1.0000\n O O15 1.0 0.974272 0.789242 0.9776619999999997 1.0000\n O O16 1.0 0.525728 0.789242 0.9776619999999997 1.0000\n O O17 1.0 0.474272 0.210758 0.02233799999999999 1.0000\n O O18 1.0 0.025728 0.210758 0.02233799999999999 1.0000\n O O19 1.0 0.25 0.496825 0.08273299999999996 1.0000\n O O20 1.0 0.25 0.907514 0.129027 1.0000\n O O21 1.0 0.75 0.930564 0.142694 1.0000\n O O22 1.0 0.75 0.539047 0.10180399999999996 1.0000\n O O23 1.0 0.005949 0.22400699999999998 0.221005 1.0000\n O O24 1.0 0.49405099999999996 0.22400699999999998 0.221005 1.0000\n O O25 1.0 0.505949 0.724007 0.278995 1.0000\n O O26 1.0 0.994051 0.724007 0.278995 1.0000\n O O27 1.0 0.25 0.039047 0.39819599999999983 1.0000\n O O28 1.0 0.25 0.430564 0.357306 1.0000\n O O29 1.0 0.75 0.40751399999999993 0.370973 1.0000\n O O30 1.0 0.75 0.996825 0.41726699999999983 1.0000\n O O31 1.0 0.974272 0.710758 0.4776619999999998 1.0000\n O O32 1.0 0.525728 0.710758 0.4776619999999998 1.0000\n Re Re1 1.0 0.695767092 0.9134063609999999 0.5150393359999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f85172a7-b616-4a06-8d0b-feaad17538b7", "mp_id": "mp-1226835", "action_prompt": "Insert a Cu atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Al6Ru2\n_chemical_formula_sum \"Ce4 Al6 Ru2\"\n_cell_length_a 5.57111515\n_cell_length_b 5.57111515\n_cell_length_c 8.774832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998989000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.333333 0.666667 0.938112 1.0000\n Ce Ce2 1.0 0.666667 0.333333 0.061888 1.0000\n Ce Ce3 1.0 0.666667 0.333333 0.438112 1.0000\n Ce Ce4 1.0 0.333333 0.666667 0.561888 1.0000\n Al Al1 1.0 0.837404 0.162596 0.75 1.0000\n Al Al2 1.0 0.837404 0.6748080000000001 0.75 1.0000\n Al Al3 1.0 0.325192 0.162596 0.75 1.0000\n Al Al4 1.0 0.16259599999999994 0.8374040000000001 0.25 1.0000\n Al Al5 1.0 0.162596 0.325192 0.25 1.0000\n Al Al6 1.0 0.6748080000000001 0.8374040000000001 0.25 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Al6Ru2Cu\n_chemical_formula_sum \"Ce4 Al6 Ru2 Cu1\"\n_cell_length_a 5.57111515\n_cell_length_b 5.57111515\n_cell_length_c 8.774832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998989000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.333333 0.666667 0.938112 1.0000\n Ce Ce2 1.0 0.666667 0.333333 0.061888 1.0000\n Ce Ce3 1.0 0.666667 0.333333 0.438112 1.0000\n Ce Ce4 1.0 0.333333 0.666667 0.561888 1.0000\n Al Al1 1.0 0.837404 0.162596 0.75 1.0000\n Al Al2 1.0 0.837404 0.6748080000000001 0.75 1.0000\n Al Al3 1.0 0.325192 0.162596 0.75 1.0000\n Al Al4 1.0 0.16259599999999994 0.8374040000000001 0.25 1.0000\n Al Al5 1.0 0.162596 0.325192 0.25 1.0000\n Al Al6 1.0 0.6748080000000001 0.8374040000000001 0.25 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.5908051500000001 0.7954026980000002 0.41927555199999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25ebfe21-3fe6-44ca-9f73-02a81d274f00", "mp_id": "mp-1182591", "action_prompt": "Insert a Be atom in the line between atoms at indices 3 and 9, and the inserted atom must be 4.94 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho3Sn7\n_chemical_formula_sum \"Ho3 Sn7\"\n_cell_length_a 14.33178552\n_cell_length_b 14.33178552\n_cell_length_c 44.53407\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 167.95461124999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Ho Ho2 1.0 0.303389 0.696611 0.0 1.0000\n Ho Ho3 1.0 0.6966110000000003 0.303389 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.40171299999999993 0.598287 0.4999999999999998 1.0000\n Sn Sn3 1.0 0.598287 0.401713 0.4999999999999998 1.0000\n Sn Sn4 1.0 0.09806299999999996 0.901937 0.0 1.0000\n Sn Sn5 1.0 0.901937 0.098063 0.0 1.0000\n Sn Sn6 1.0 0.19770600000000008 0.802294 0.4999999999999998 1.0000\n Sn Sn7 1.0 0.802294 0.19770599999999994 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho3Sn7Be\n_chemical_formula_sum \"Ho3 Sn7 Be1\"\n_cell_length_a 14.33178552\n_cell_length_b 14.33178552\n_cell_length_c 44.53407\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 167.95461124999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Ho Ho2 1.0 0.303389 0.696611 0.0 1.0000\n Ho Ho3 1.0 0.6966110000000003 0.303389 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.40171299999999993 0.598287 0.4999999999999998 1.0000\n Sn Sn3 1.0 0.598287 0.401713 0.4999999999999998 1.0000\n Sn Sn4 1.0 0.09806299999999996 0.901937 0.0 1.0000\n Sn Sn5 1.0 0.901937 0.098063 0.0 1.0000\n Sn Sn6 1.0 0.19770600000000008 0.802294 0.4999999999999998 1.0000\n Sn Sn7 1.0 0.802294 0.19770599999999994 0.4999999999999998 1.0000\n Be Be1 1.0 0.562574858 0.43742514199999993 0.10349999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7a4f052-b6d4-414f-8062-8e9ad7577626", "mp_id": "mp-2526683", "action_prompt": "Insert a No atom in the line between atoms at indices 16 and 15, and the inserted atom must be 2.86 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural W7O21\n_chemical_formula_sum \"W7 O21\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n", "output": "data_image0\n_chemical_formula_structural W7O21No\n_chemical_formula_sum \"W7 O21 No1\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n No No1 1.0 0.49706560951999995 0.37668013867999994 0.25249314808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32d347f2-d6f0-4355-9fbd-1df1f55c572b", "mp_id": "mp-1245329", "action_prompt": "Insert a Ar atom in the line between atoms at indices 50 and 7, and the inserted atom must be 2.14 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn40O40\n_chemical_formula_sum \"Sn40 O40\"\n_cell_length_a 11.34094743\n_cell_length_b 12.19680335\n_cell_length_c 12.54310877\n_cell_angle_alpha 93.1688471\n_cell_angle_beta 88.2789353\n_cell_angle_gamma 85.34718162\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.79553587 0.26193196 0.7093608600000002 1.0000\n Sn Sn2 1.0 0.4722501 0.1945125 0.15364020000000003 1.0000\n Sn Sn3 1.0 0.28869303 0.44041387 0.27307924 1.0000\n Sn Sn4 1.0 0.6600028 0.57484983 0.04783483000000001 1.0000\n Sn Sn5 1.0 0.7917187200000001 0.23994655 0.37595874 1.0000\n Sn Sn6 1.0 0.06673085 0.67705789 0.45053183 1.0000\n Sn Sn7 1.0 0.86476106 0.011054070000000003 0.5492415500000001 1.0000\n Sn Sn8 1.0 0.015922160000000005 0.8743512599999999 0.28544809000000004 1.0000\n Sn Sn9 1.0 0.29651195 0.9090586699999998 0.42141548 1.0000\n Sn Sn10 1.0 0.57794206 0.07755567 0.74614196 1.0000\n Sn Sn11 1.0 0.31688829 0.8720294200000003 0.7343604500000003 1.0000\n Sn Sn12 1.0 0.55180555 0.07891669 0.50195997 1.0000\n Sn Sn13 1.0 0.07764724000000003 0.39620043 0.46135399000000005 1.0000\n Sn Sn14 1.0 0.17331348999999996 0.87148957 0.97434385 1.0000\n Sn Sn15 1.0 0.76901162 0.12864506 0.09261062 1.0000\n Sn Sn16 1.0 0.31286145 0.9858678299999999 0.16933661 1.0000\n Sn Sn17 1.0 0.35622502000000006 0.59424242 0.5468254500000002 1.0000\n Sn Sn18 1.0 0.037330779999999994 0.61134966 0.05808196 1.0000\n Sn Sn19 1.0 0.6180547500000002 0.9692955299999999 0.25793454 1.0000\n Sn Sn20 1.0 0.96715244 0.006911659999999998 0.83425704 1.0000\n Sn Sn21 1.0 0.2968583 0.13568214 0.89211145 1.0000\n Sn Sn22 1.0 0.92943665 0.41759552 0.18215616 1.0000\n Sn Sn23 1.0 0.49046378 0.71834235 0.30669313000000004 1.0000\n Sn Sn24 1.0 0.27119146 0.41485577 0.02828855 1.0000\n Sn Sn25 1.0 0.04195970000000001 0.18809883 0.040070330000000015 1.0000\n Sn Sn26 1.0 0.58795104 0.89281037 0.9935591300000002 1.0000\n Sn Sn27 1.0 0.59222547 0.3336761999999999 0.92613175 1.0000\n Sn Sn28 1.0 0.3978467 0.31652174 0.6483653800000002 1.0000\n Sn Sn29 1.0 0.05601695000000001 0.69661911 0.7616069500000001 1.0000\n Sn Sn30 1.0 0.59234545 0.53878819 0.7443178700000002 1.0000\n Sn Sn31 1.0 0.53918204 0.37646695 0.4056817500000001 1.0000\n Sn Sn32 1.0 0.7655885900000002 0.8844098999999999 0.73442808 1.0000\n Sn Sn33 1.0 0.11116500999999997 0.35236063 0.7513428100000004 1.0000\n Sn Sn34 1.0 0.87981458 0.46805175999999993 0.8811597100000004 1.0000\n Sn Sn35 1.0 0.09907599 0.12323414 0.57583935 1.0000\n Sn Sn36 1.0 0.12001404 0.16511312999999997 0.30559764 1.0000\n Sn Sn37 1.0 0.37307792 0.69204133 0.051206150000000006 1.0000\n Sn Sn38 1.0 0.7939882900000002 0.7507520099999999 0.40247170000000004 1.0000\n Sn Sn39 1.0 0.58155682 0.7767224999999999 0.58246847 1.0000\n Sn Sn40 1.0 0.8564268700000001 0.55531699 0.6259390100000001 1.0000\n O O1 1.0 0.56096643 0.7263490699999999 0.02400289 1.0000\n O O2 1.0 0.18492514 0.05549517 0.4150718200000001 1.0000\n O O3 1.0 0.62001896 0.19892139999999997 0.030367650000000006 1.0000\n O O4 1.0 0.150697 0.81332609 0.38827195000000003 1.0000\n O O5 1.0 0.08290526 0.41764746 0.07181091000000002 1.0000\n O O6 1.0 0.93936502 0.83737803 0.80099478 1.0000\n O O7 1.0 0.7276876800000001 0.5732704 0.8913756500000002 1.0000\n O O8 1.0 0.6553440000000003 0.79319654 0.29477473 1.0000\n O O9 1.0 0.13715338000000005 0.52482898 0.3743479500000001 1.0000\n O O10 1.0 0.86807632 0.9076173 0.40670689000000015 1.0000\n O O11 1.0 0.52654493 0.24245585999999994 0.7929421800000002 1.0000\n O O12 1.0 0.95759094 0.71436778 0.30779970000000006 1.0000\n O O13 1.0 0.71539249 0.96866077 0.10881427000000002 1.0000\n O O14 1.0 0.29565868000000006 0.9285926599999998 0.58123295 1.0000\n O O15 1.0 0.67845319 0.630898 0.6303947600000002 1.0000\n O O16 1.0 0.75393008 0.4330636199999999 0.68537687 1.0000\n O O17 1.0 0.47836664000000007 0.24673079 0.49954328000000014 1.0000\n O O18 1.0 0.026525099999999996 0.23437062999999994 0.4505666600000001 1.0000\n O O19 1.0 0.91129996 0.46828862 0.4844669300000002 1.0000\n O O20 1.0 0.8811356100000001 0.26513675 0.10548266000000005 1.0000\n O O21 1.0 0.47211965 0.46354377 0.6052620300000001 1.0000\n O O22 1.0 0.35150305 0.24922878999999998 0.03180449 1.0000\n O O23 1.0 0.73156973 0.12040523 0.48023410000000016 1.0000\n O O24 1.0 0.48750312 0.91791388 0.14430285 1.0000\n O O25 1.0 0.38578011000000006 0.48420166000000003 0.40415237000000015 1.0000\n O O26 1.0 0.25401377 0.83031913 0.12454505000000002 1.0000\n O O27 1.0 0.9805884500000002 0.25821679 0.69568987 1.0000\n O O28 1.0 0.44739542000000004 0.74733399 0.6886566500000002 1.0000\n O O29 1.0 0.91684298 0.06756535 0.004103590000000001 1.0000\n O O30 1.0 0.42428276 0.017198669999999992 0.8078619200000001 1.0000\n O O31 1.0 0.15866134999999998 0.40866972000000007 0.6009273800000001 1.0000\n O O32 1.0 0.71523911 0.15515745000000003 0.24681926 1.0000\n O O33 1.0 0.015545399999999994 0.61531813 0.89691495 1.0000\n O O34 1.0 0.26761715 0.01676529 0.0067408400000000005 1.0000\n O O35 1.0 0.20078953 0.31330076 0.3424930400000001 1.0000\n O O36 1.0 0.86953608 0.52871813 0.06204067 1.0000\n O O37 1.0 0.49744338000000005 0.67621227 0.4663794400000001 1.0000\n O O38 1.0 0.46122512 0.33502059999999995 0.25399292 1.0000\n O O39 1.0 0.7719655 0.31465399 0.87583569 1.0000\n O O40 1.0 0.3156377 0.7660703799999998 0.9164097600000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn40O40Ar\n_chemical_formula_sum \"Sn40 O40 Ar1\"\n_cell_length_a 11.34094743\n_cell_length_b 12.19680335\n_cell_length_c 12.54310877\n_cell_angle_alpha 93.1688471\n_cell_angle_beta 88.2789353\n_cell_angle_gamma 85.34718162\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.79553587 0.26193196 0.7093608600000002 1.0000\n Sn Sn2 1.0 0.4722501 0.1945125 0.15364020000000003 1.0000\n Sn Sn3 1.0 0.28869303 0.44041387 0.27307924 1.0000\n Sn Sn4 1.0 0.6600028 0.57484983 0.04783483000000001 1.0000\n Sn Sn5 1.0 0.7917187200000001 0.23994655 0.37595874 1.0000\n Sn Sn6 1.0 0.06673085 0.67705789 0.45053183 1.0000\n Sn Sn7 1.0 0.86476106 0.011054070000000003 0.5492415500000001 1.0000\n Sn Sn8 1.0 0.015922160000000005 0.8743512599999999 0.28544809000000004 1.0000\n Sn Sn9 1.0 0.29651195 0.9090586699999998 0.42141548 1.0000\n Sn Sn10 1.0 0.57794206 0.07755567 0.74614196 1.0000\n Sn Sn11 1.0 0.31688829 0.8720294200000003 0.7343604500000003 1.0000\n Sn Sn12 1.0 0.55180555 0.07891669 0.50195997 1.0000\n Sn Sn13 1.0 0.07764724000000003 0.39620043 0.46135399000000005 1.0000\n Sn Sn14 1.0 0.17331348999999996 0.87148957 0.97434385 1.0000\n Sn Sn15 1.0 0.76901162 0.12864506 0.09261062 1.0000\n Sn Sn16 1.0 0.31286145 0.9858678299999999 0.16933661 1.0000\n Sn Sn17 1.0 0.35622502000000006 0.59424242 0.5468254500000002 1.0000\n Sn Sn18 1.0 0.037330779999999994 0.61134966 0.05808196 1.0000\n Sn Sn19 1.0 0.6180547500000002 0.9692955299999999 0.25793454 1.0000\n Sn Sn20 1.0 0.96715244 0.006911659999999998 0.83425704 1.0000\n Sn Sn21 1.0 0.2968583 0.13568214 0.89211145 1.0000\n Sn Sn22 1.0 0.92943665 0.41759552 0.18215616 1.0000\n Sn Sn23 1.0 0.49046378 0.71834235 0.30669313000000004 1.0000\n Sn Sn24 1.0 0.27119146 0.41485577 0.02828855 1.0000\n Sn Sn25 1.0 0.04195970000000001 0.18809883 0.040070330000000015 1.0000\n Sn Sn26 1.0 0.58795104 0.89281037 0.9935591300000002 1.0000\n Sn Sn27 1.0 0.59222547 0.3336761999999999 0.92613175 1.0000\n Sn Sn28 1.0 0.3978467 0.31652174 0.6483653800000002 1.0000\n Sn Sn29 1.0 0.05601695000000001 0.69661911 0.7616069500000001 1.0000\n Sn Sn30 1.0 0.59234545 0.53878819 0.7443178700000002 1.0000\n Sn Sn31 1.0 0.53918204 0.37646695 0.4056817500000001 1.0000\n Sn Sn32 1.0 0.7655885900000002 0.8844098999999999 0.73442808 1.0000\n Sn Sn33 1.0 0.11116500999999997 0.35236063 0.7513428100000004 1.0000\n Sn Sn34 1.0 0.87981458 0.46805175999999993 0.8811597100000004 1.0000\n Sn Sn35 1.0 0.09907599 0.12323414 0.57583935 1.0000\n Sn Sn36 1.0 0.12001404 0.16511312999999997 0.30559764 1.0000\n Sn Sn37 1.0 0.37307792 0.69204133 0.051206150000000006 1.0000\n Sn Sn38 1.0 0.7939882900000002 0.7507520099999999 0.40247170000000004 1.0000\n Sn Sn39 1.0 0.58155682 0.7767224999999999 0.58246847 1.0000\n Sn Sn40 1.0 0.8564268700000001 0.55531699 0.6259390100000001 1.0000\n O O1 1.0 0.56096643 0.7263490699999999 0.02400289 1.0000\n O O2 1.0 0.18492514 0.05549517 0.4150718200000001 1.0000\n O O3 1.0 0.62001896 0.19892139999999997 0.030367650000000006 1.0000\n O O4 1.0 0.150697 0.81332609 0.38827195000000003 1.0000\n O O5 1.0 0.08290526 0.41764746 0.07181091000000002 1.0000\n O O6 1.0 0.93936502 0.83737803 0.80099478 1.0000\n O O7 1.0 0.7276876800000001 0.5732704 0.8913756500000002 1.0000\n O O8 1.0 0.6553440000000003 0.79319654 0.29477473 1.0000\n O O9 1.0 0.13715338000000005 0.52482898 0.3743479500000001 1.0000\n O O10 1.0 0.86807632 0.9076173 0.40670689000000015 1.0000\n O O11 1.0 0.52654493 0.24245585999999994 0.7929421800000002 1.0000\n O O12 1.0 0.95759094 0.71436778 0.30779970000000006 1.0000\n O O13 1.0 0.71539249 0.96866077 0.10881427000000002 1.0000\n O O14 1.0 0.29565868000000006 0.9285926599999998 0.58123295 1.0000\n O O15 1.0 0.67845319 0.630898 0.6303947600000002 1.0000\n O O16 1.0 0.75393008 0.4330636199999999 0.68537687 1.0000\n O O17 1.0 0.47836664000000007 0.24673079 0.49954328000000014 1.0000\n O O18 1.0 0.026525099999999996 0.23437062999999994 0.4505666600000001 1.0000\n O O19 1.0 0.91129996 0.46828862 0.4844669300000002 1.0000\n O O20 1.0 0.8811356100000001 0.26513675 0.10548266000000005 1.0000\n O O21 1.0 0.47211965 0.46354377 0.6052620300000001 1.0000\n O O22 1.0 0.35150305 0.24922878999999998 0.03180449 1.0000\n O O23 1.0 0.73156973 0.12040523 0.48023410000000016 1.0000\n O O24 1.0 0.48750312 0.91791388 0.14430285 1.0000\n O O25 1.0 0.38578011000000006 0.48420166000000003 0.40415237000000015 1.0000\n O O26 1.0 0.25401377 0.83031913 0.12454505000000002 1.0000\n O O27 1.0 0.9805884500000002 0.25821679 0.69568987 1.0000\n O O28 1.0 0.44739542000000004 0.74733399 0.6886566500000002 1.0000\n O O29 1.0 0.91684298 0.06756535 0.004103590000000001 1.0000\n O O30 1.0 0.42428276 0.017198669999999992 0.8078619200000001 1.0000\n O O31 1.0 0.15866134999999998 0.40866972000000007 0.6009273800000001 1.0000\n O O32 1.0 0.71523911 0.15515745000000003 0.24681926 1.0000\n O O33 1.0 0.015545399999999994 0.61531813 0.89691495 1.0000\n O O34 1.0 0.26761715 0.01676529 0.0067408400000000005 1.0000\n O O35 1.0 0.20078953 0.31330076 0.3424930400000001 1.0000\n O O36 1.0 0.86953608 0.52871813 0.06204067 1.0000\n O O37 1.0 0.49744338000000005 0.67621227 0.4663794400000001 1.0000\n O O38 1.0 0.46122512 0.33502059999999995 0.25399292 1.0000\n O O39 1.0 0.7719655 0.31465399 0.87583569 1.0000\n O O40 1.0 0.3156377 0.7660703799999998 0.9164097600000001 1.0000\n Ar Ar1 1.0 0.43207971755 0.3593565089999999 0.69905577335 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3f43c4c-170d-413a-9b15-fef53d81b609", "mp_id": "mp-568040", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 0, and the inserted atom must be 0.98 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2AlNi9\n_chemical_formula_sum \"La2 Al1 Ni9\"\n_cell_length_a 4.95176912\n_cell_length_b 4.95172729\n_cell_length_c 7.98725521\n_cell_angle_alpha 90.00047588\n_cell_angle_beta 89.99951776\n_cell_angle_gamma 119.08056806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999927299999998 8.27e-06 0.014835209999999995 1.0000\n La La2 1.0 7.270000000009667e-06 0.99999173 0.48516478999999985 1.0000\n Al Al1 1.0 0.4999999999999999 0.49999999999999994 0.75 1.0000\n Ni Ni1 1.0 0.66916231 0.33083669 0.0002937199999999418 1.0000\n Ni Ni2 1.0 0.6691665199999999 0.33083248 0.49971850999999984 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.49999999999999994 0.24999999999999992 1.0000\n Ni Ni4 1.0 0.33083348 0.66916752 0.00028149000000010627 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ni Ni6 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Ni Ni7 1.0 0.4999999999999999 5.838628348293887e-17 0.24999999999999992 1.0000\n Ni Ni8 1.0 0.33083769 0.66916331 0.49970627999999984 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2AlNi9P\n_chemical_formula_sum \"La2 Al1 Ni9 P1\"\n_cell_length_a 4.95176912\n_cell_length_b 4.95172729\n_cell_length_c 7.98725521\n_cell_angle_alpha 90.00047588\n_cell_angle_beta 89.99951776\n_cell_angle_gamma 119.08056806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999927299999998 8.27e-06 0.014835209999999995 1.0000\n La La2 1.0 7.270000000009667e-06 0.99999173 0.48516478999999985 1.0000\n Al Al1 1.0 0.4999999999999999 0.49999999999999994 0.75 1.0000\n Ni Ni1 1.0 0.66916231 0.33083669 0.0002937199999999418 1.0000\n Ni Ni2 1.0 0.6691665199999999 0.33083248 0.49971850999999984 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.49999999999999994 0.24999999999999992 1.0000\n Ni Ni4 1.0 0.33083348 0.66916752 0.00028149000000010627 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ni Ni6 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Ni Ni7 1.0 0.4999999999999999 5.838628348293887e-17 0.24999999999999992 1.0000\n Ni Ni8 1.0 0.33083769 0.66916331 0.49970627999999984 1.0000\n Ni Ni9 1.0 0.0 0.49999999999999994 0.75 1.0000\n P P1 1.0 0.7366550668399998 0.26334434116000005 0.40080231679999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f5ee97f-0675-4f55-8ce4-2ebe1f65ccd4", "mp_id": "mp-1234087", "action_prompt": "Insert a Br atom in the line between atoms at indices 31 and 17, and the inserted atom must be 1.21 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4Cu2P6O24\n_chemical_formula_sum \"Mg1 Mn4 Cu2 P6 O24\"\n_cell_length_a 8.35917693\n_cell_length_b 8.30749622\n_cell_length_c 9.38006093\n_cell_angle_alpha 59.20311101\n_cell_angle_beta 58.79414886\n_cell_angle_gamma 62.36155787999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2793739999999999 0.8679530000000001 0.619319 1.0000\n Mn Mn1 1.0 0.13569899999999996 0.141539 0.152638 1.0000\n Mn Mn2 1.0 0.352458 0.374914 0.339505 1.0000\n Mn Mn3 1.0 0.655562 0.620738 0.681627 1.0000\n Mn Mn4 1.0 0.8475170000000001 0.858145 0.851001 1.0000\n Cu Cu1 1.0 0.995208 0.002605 0.000914 1.0000\n Cu Cu2 1.0 0.5146960000000003 0.49505599999999983 0.490025 1.0000\n P P1 1.0 0.07791800000000006 0.7438239999999999 0.473885 1.0000\n P P2 1.0 0.4509789999999999 0.04154000000000003 0.744537 1.0000\n P P3 1.0 0.7565279999999995 0.430066 0.038222 1.0000\n P P4 1.0 0.23892400000000016 0.5610879999999999 0.968176 1.0000\n P P5 1.0 0.5336770000000001 0.967817 0.237882 1.0000\n P P6 1.0 0.9358419999999993 0.267007 0.527417 1.0000\n O O1 1.0 0.10596400000000006 0.32548 0.49347 1.0000\n O O2 1.0 0.282315 0.551151 0.109273 1.0000\n O O3 1.0 0.07087400000000005 0.899413 0.290388 1.0000\n O O4 1.0 0.47043900000000005 0.11749799999999996 0.320478 1.0000\n O O5 1.0 0.08803599999999998 0.8108359999999999 0.5940430000000001 1.0000\n O O6 1.0 0.27006 0.57655 0.438736 1.0000\n O O7 1.0 0.24967099999999995 0.054298000000000034 0.900903 1.0000\n O O8 1.0 0.4657410000000001 0.23895000000000005 0.5893469999999998 1.0000\n O O9 1.0 0.168716 0.39751 0.011438 1.0000\n O O10 1.0 0.5918929999999999 0.439723 0.219817 1.0000\n O O11 1.0 0.09242099999999985 0.7739960000000001 0.907341 1.0000\n O O12 1.0 0.399282 0.021181000000000002 0.146439 1.0000\n O O13 1.0 0.6123230000000001 0.9549209999999999 0.816171 1.0000\n O O14 1.0 0.91082 0.226471 0.078477 1.0000\n O O15 1.0 0.40910999999999986 0.574418 0.777451 1.0000\n O O16 1.0 0.844741 0.5950429999999998 0.964337 1.0000\n O O17 1.0 0.5076320000000001 0.775575 0.41021 1.0000\n O O18 1.0 0.745423 0.939363 0.100552 1.0000\n O O19 1.0 0.742738 0.437159 0.551841 1.0000\n O O20 1.0 0.9660459999999998 0.2106449999999999 0.384461 1.0000\n O O21 1.0 0.47335999999999967 0.8982430000000001 0.668792 1.0000\n O O22 1.0 0.9221309999999999 0.09757399999999997 0.714773 1.0000\n O O23 1.0 0.689076 0.436885 0.911953 1.0000\n O O24 1.0 0.896803 0.673261 0.56791 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4Cu2P6O24Br\n_chemical_formula_sum \"Mg1 Mn4 Cu2 P6 O24 Br1\"\n_cell_length_a 8.35917693\n_cell_length_b 8.30749622\n_cell_length_c 9.38006093\n_cell_angle_alpha 59.20311101\n_cell_angle_beta 58.79414886\n_cell_angle_gamma 62.36155787999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2793739999999999 0.8679530000000001 0.619319 1.0000\n Mn Mn1 1.0 0.13569899999999996 0.141539 0.152638 1.0000\n Mn Mn2 1.0 0.352458 0.374914 0.339505 1.0000\n Mn Mn3 1.0 0.655562 0.620738 0.681627 1.0000\n Mn Mn4 1.0 0.8475170000000001 0.858145 0.851001 1.0000\n Cu Cu1 1.0 0.995208 0.002605 0.000914 1.0000\n Cu Cu2 1.0 0.5146960000000003 0.49505599999999983 0.490025 1.0000\n P P1 1.0 0.07791800000000006 0.7438239999999999 0.473885 1.0000\n P P2 1.0 0.4509789999999999 0.04154000000000003 0.744537 1.0000\n P P3 1.0 0.7565279999999995 0.430066 0.038222 1.0000\n P P4 1.0 0.23892400000000016 0.5610879999999999 0.968176 1.0000\n P P5 1.0 0.5336770000000001 0.967817 0.237882 1.0000\n P P6 1.0 0.9358419999999993 0.267007 0.527417 1.0000\n O O1 1.0 0.10596400000000006 0.32548 0.49347 1.0000\n O O2 1.0 0.282315 0.551151 0.109273 1.0000\n O O3 1.0 0.07087400000000005 0.899413 0.290388 1.0000\n O O4 1.0 0.47043900000000005 0.11749799999999996 0.320478 1.0000\n O O5 1.0 0.08803599999999998 0.8108359999999999 0.5940430000000001 1.0000\n O O6 1.0 0.27006 0.57655 0.438736 1.0000\n O O7 1.0 0.24967099999999995 0.054298000000000034 0.900903 1.0000\n O O8 1.0 0.4657410000000001 0.23895000000000005 0.5893469999999998 1.0000\n O O9 1.0 0.168716 0.39751 0.011438 1.0000\n O O10 1.0 0.5918929999999999 0.439723 0.219817 1.0000\n O O11 1.0 0.09242099999999985 0.7739960000000001 0.907341 1.0000\n O O12 1.0 0.399282 0.021181000000000002 0.146439 1.0000\n O O13 1.0 0.6123230000000001 0.9549209999999999 0.816171 1.0000\n O O14 1.0 0.91082 0.226471 0.078477 1.0000\n O O15 1.0 0.40910999999999986 0.574418 0.777451 1.0000\n O O16 1.0 0.844741 0.5950429999999998 0.964337 1.0000\n O O17 1.0 0.5076320000000001 0.775575 0.41021 1.0000\n O O18 1.0 0.745423 0.939363 0.100552 1.0000\n O O19 1.0 0.742738 0.437159 0.551841 1.0000\n O O20 1.0 0.9660459999999998 0.2106449999999999 0.384461 1.0000\n O O21 1.0 0.47335999999999967 0.8982430000000001 0.668792 1.0000\n O O22 1.0 0.9221309999999999 0.09757399999999997 0.714773 1.0000\n O O23 1.0 0.689076 0.436885 0.911953 1.0000\n O O24 1.0 0.896803 0.673261 0.56791 1.0000\n Br Br1 1.0 0.5770983939999998 0.5316992810000001 0.5625181060000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fdcffbf-3e3f-4c8d-a453-3e8c68f5e124", "mp_id": "mp-17177", "action_prompt": "Insert a H atom in the line between atoms at indices 25 and 31, and the inserted atom must be 0.67 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Zn4O24\n_chemical_formula_sum \"Nb8 Zn4 O24\"\n_cell_length_a 5.05574439\n_cell_length_b 5.76456888\n_cell_length_c 14.2852666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7481736600000001 0.68470984 0.65947081 1.0000\n Nb Nb2 1.0 0.24817366 0.81529016 0.8405291899999997 1.0000\n Nb Nb3 1.0 0.75182634 0.68470984 0.3405291899999998 1.0000\n Nb Nb4 1.0 0.25182634 0.81529016 0.15947081 1.0000\n Nb Nb5 1.0 0.7481736600000001 0.18470984 0.8405291899999997 1.0000\n Nb Nb6 1.0 0.24817366 0.31529016 0.65947081 1.0000\n Nb Nb7 1.0 0.75182634 0.18470984 0.15947081 1.0000\n Nb Nb8 1.0 0.25182634 0.31529016 0.3405291899999998 1.0000\n Zn Zn1 1.0 0.75 0.67032413 0.0 1.0000\n Zn Zn2 1.0 0.25 0.8296758700000002 0.4999999999999998 1.0000\n Zn Zn3 1.0 0.25 0.32967587 0.0 1.0000\n Zn Zn4 1.0 0.75 0.17032413 0.4999999999999998 1.0000\n O O1 1.0 0.92034368 0.37802033 0.7443369199999998 1.0000\n O O2 1.0 0.4203436800000001 0.12197967 0.75566308 1.0000\n O O3 1.0 0.57965632 0.37802033 0.25566307999999993 1.0000\n O O4 1.0 0.07965632000000002 0.12197967 0.24433692 1.0000\n O O5 1.0 0.07965632000000002 0.6219796700000001 0.25566307999999993 1.0000\n O O6 1.0 0.57965632 0.8780203300000001 0.24433692 1.0000\n O O7 1.0 0.4203436800000001 0.6219796700000001 0.7443369199999998 1.0000\n O O8 1.0 0.92034368 0.8780203300000001 0.75566308 1.0000\n O O9 1.0 0.91478382 0.3856210200000001 0.07889633 1.0000\n O O10 1.0 0.41478382000000014 0.11437898000000002 0.42110367 1.0000\n O O11 1.0 0.58521618 0.3856210200000001 0.92110367 1.0000\n O O12 1.0 0.08521618 0.11437898000000002 0.5788963299999996 1.0000\n O O13 1.0 0.9261856600000001 0.89483235 0.09492968999999997 1.0000\n O O14 1.0 0.42618566 0.60516765 0.4050703099999998 1.0000\n O O15 1.0 0.5738143400000001 0.89483235 0.90507031 1.0000\n O O16 1.0 0.07381434000000002 0.60516765 0.5949296899999998 1.0000\n O O17 1.0 0.07381434000000002 0.10516765000000003 0.90507031 1.0000\n O O18 1.0 0.5738143400000001 0.39483235000000005 0.5949296899999998 1.0000\n O O19 1.0 0.42618566 0.10516765000000003 0.09492968999999997 1.0000\n O O20 1.0 0.9261856600000001 0.39483235000000005 0.4050703099999998 1.0000\n O O21 1.0 0.91478382 0.88562102 0.42110367 1.0000\n O O22 1.0 0.41478382000000014 0.61437898 0.07889633 1.0000\n O O23 1.0 0.58521618 0.88562102 0.5788963299999996 1.0000\n O O24 1.0 0.08521618 0.61437898 0.92110367 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Zn4O24H\n_chemical_formula_sum \"Nb8 Zn4 O24 H1\"\n_cell_length_a 5.05574439\n_cell_length_b 5.76456888\n_cell_length_c 14.2852666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7481736600000001 0.68470984 0.65947081 1.0000\n Nb Nb2 1.0 0.24817366 0.81529016 0.8405291899999997 1.0000\n Nb Nb3 1.0 0.75182634 0.68470984 0.3405291899999998 1.0000\n Nb Nb4 1.0 0.25182634 0.81529016 0.15947081 1.0000\n Nb Nb5 1.0 0.7481736600000001 0.18470984 0.8405291899999997 1.0000\n Nb Nb6 1.0 0.24817366 0.31529016 0.65947081 1.0000\n Nb Nb7 1.0 0.75182634 0.18470984 0.15947081 1.0000\n Nb Nb8 1.0 0.25182634 0.31529016 0.3405291899999998 1.0000\n Zn Zn1 1.0 0.75 0.67032413 0.0 1.0000\n Zn Zn2 1.0 0.25 0.8296758700000002 0.4999999999999998 1.0000\n Zn Zn3 1.0 0.25 0.32967587 0.0 1.0000\n Zn Zn4 1.0 0.75 0.17032413 0.4999999999999998 1.0000\n O O1 1.0 0.92034368 0.37802033 0.7443369199999998 1.0000\n O O2 1.0 0.4203436800000001 0.12197967 0.75566308 1.0000\n O O3 1.0 0.57965632 0.37802033 0.25566307999999993 1.0000\n O O4 1.0 0.07965632000000002 0.12197967 0.24433692 1.0000\n O O5 1.0 0.07965632000000002 0.6219796700000001 0.25566307999999993 1.0000\n O O6 1.0 0.57965632 0.8780203300000001 0.24433692 1.0000\n O O7 1.0 0.4203436800000001 0.6219796700000001 0.7443369199999998 1.0000\n O O8 1.0 0.92034368 0.8780203300000001 0.75566308 1.0000\n O O9 1.0 0.91478382 0.3856210200000001 0.07889633 1.0000\n O O10 1.0 0.41478382000000014 0.11437898000000002 0.42110367 1.0000\n O O11 1.0 0.58521618 0.3856210200000001 0.92110367 1.0000\n O O12 1.0 0.08521618 0.11437898000000002 0.5788963299999996 1.0000\n O O13 1.0 0.9261856600000001 0.89483235 0.09492968999999997 1.0000\n O O14 1.0 0.42618566 0.60516765 0.4050703099999998 1.0000\n O O15 1.0 0.5738143400000001 0.89483235 0.90507031 1.0000\n O O16 1.0 0.07381434000000002 0.60516765 0.5949296899999998 1.0000\n O O17 1.0 0.07381434000000002 0.10516765000000003 0.90507031 1.0000\n O O18 1.0 0.5738143400000001 0.39483235000000005 0.5949296899999998 1.0000\n O O19 1.0 0.42618566 0.10516765000000003 0.09492968999999997 1.0000\n O O20 1.0 0.9261856600000001 0.39483235000000005 0.4050703099999998 1.0000\n O O21 1.0 0.91478382 0.88562102 0.42110367 1.0000\n O O22 1.0 0.41478382000000014 0.61437898 0.07889633 1.0000\n O O23 1.0 0.58521618 0.88562102 0.5788963299999996 1.0000\n O O24 1.0 0.08521618 0.61437898 0.92110367 1.0000\n H H1 1.0 0.5461856600000001 0.554687178 0.4050703099999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc963f16-86f9-4812-a82c-0256437859b8", "mp_id": "mp-24064", "action_prompt": "Insert a Po atom in the line between atoms at indices 9 and 12, and the inserted atom must be 3.38 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4H4F8\n_chemical_formula_sum \"P4 H4 F8\"\n_cell_length_a 4.68248\n_cell_length_b 6.537462\n_cell_length_c 8.127723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.726625 0.41077000000000014 0.916811 1.0000\n P P2 1.0 0.226625 0.08923 0.083189 1.0000\n P P3 1.0 0.273375 0.91077 0.583189 1.0000\n P P4 1.0 0.7733749999999998 0.58923 0.416811 1.0000\n H H1 1.0 0.52589 0.55137 0.987129 1.0000\n H H2 1.0 0.02589 0.9486300000000001 0.012871 1.0000\n H H3 1.0 0.47411 0.05137 0.512871 1.0000\n H H4 1.0 0.97411 0.44863 0.487129 1.0000\n F F1 1.0 0.94562 0.623824 0.246299 1.0000\n F F2 1.0 0.44561999999999996 0.876176 0.753701 1.0000\n F F3 1.0 0.05438 0.123824 0.253701 1.0000\n F F4 1.0 0.55438 0.376176 0.746299 1.0000\n F F5 1.0 0.553837 0.416204 0.350012 1.0000\n F F6 1.0 0.053836999999999996 0.083796 0.649988 1.0000\n F F7 1.0 0.4461629999999999 0.916204 0.149988 1.0000\n F F8 1.0 0.946163 0.583796 0.850012 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4H4F8Po\n_chemical_formula_sum \"P4 H4 F8 Po1\"\n_cell_length_a 4.68248\n_cell_length_b 6.537462\n_cell_length_c 8.127723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.726625 0.41077000000000014 0.916811 1.0000\n P P2 1.0 0.226625 0.08923 0.083189 1.0000\n P P3 1.0 0.273375 0.91077 0.583189 1.0000\n P P4 1.0 0.7733749999999998 0.58923 0.416811 1.0000\n H H1 1.0 0.52589 0.55137 0.987129 1.0000\n H H2 1.0 0.02589 0.9486300000000001 0.012871 1.0000\n H H3 1.0 0.47411 0.05137 0.512871 1.0000\n H H4 1.0 0.97411 0.44863 0.487129 1.0000\n F F1 1.0 0.94562 0.623824 0.246299 1.0000\n F F2 1.0 0.44561999999999996 0.876176 0.753701 1.0000\n F F3 1.0 0.05438 0.123824 0.253701 1.0000\n F F4 1.0 0.55438 0.376176 0.746299 1.0000\n F F5 1.0 0.553837 0.416204 0.350012 1.0000\n F F6 1.0 0.053836999999999996 0.083796 0.649988 1.0000\n F F7 1.0 0.4461629999999999 0.916204 0.149988 1.0000\n F F8 1.0 0.946163 0.583796 0.850012 1.0000\n Po Po1 1.0 0.527323835 0.52889714 0.44891580499999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a209e723-07fa-448d-801e-ae37339b0b18", "mp_id": "mp-1022213", "action_prompt": "Insert a Lr atom in the line between atoms at indices 4 and 3, and the inserted atom must be 0.69 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Nb2Fe2\n_chemical_formula_sum \"Mg12 Nb2 Fe2\"\n_cell_length_a 4.830719\n_cell_length_b 5.726148\n_cell_length_c 10.908532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251012 0.42609699999999995 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748988 0.42609699999999995 1.0000\n Mg Mg3 1.0 0.0 0.75126 0.084533 1.0000\n Mg Mg4 1.0 0.0 0.24874 0.084533 1.0000\n Mg Mg5 1.0 0.0 0.0 0.307506 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.325519 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751012 0.9260969999999998 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.24898800000000001 0.9260969999999998 1.0000\n Mg Mg9 1.0 0.0 0.25126 0.584533 1.0000\n Mg Mg10 1.0 0.0 0.74874 0.584533 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.807506 1.0000\n Mg Mg12 1.0 0.0 0.0 0.825519 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.49999999999999994 0.178836 1.0000\n Nb Nb2 1.0 0.4999999999999999 0.0 0.678836 1.0000\n Fe Fe1 1.0 0.4999999999999999 0.0 0.166875 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.49999999999999994 0.666875 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Nb2Fe2Lr\n_chemical_formula_sum \"Mg12 Nb2 Fe2 Lr1\"\n_cell_length_a 4.830719\n_cell_length_b 5.726148\n_cell_length_c 10.908532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251012 0.42609699999999995 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748988 0.42609699999999995 1.0000\n Mg Mg3 1.0 0.0 0.75126 0.084533 1.0000\n Mg Mg4 1.0 0.0 0.24874 0.084533 1.0000\n Mg Mg5 1.0 0.0 0.0 0.307506 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.325519 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751012 0.9260969999999998 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.24898800000000001 0.9260969999999998 1.0000\n Mg Mg9 1.0 0.0 0.25126 0.584533 1.0000\n Mg Mg10 1.0 0.0 0.74874 0.584533 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.807506 1.0000\n Mg Mg12 1.0 0.0 0.0 0.825519 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.49999999999999994 0.178836 1.0000\n Nb Nb2 1.0 0.4999999999999999 0.0 0.678836 1.0000\n Fe Fe1 1.0 0.4999999999999999 0.0 0.166875 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.49999999999999994 0.666875 1.0000\n Lr Lr1 1.0 0.0 0.060941300000000004 0.25287761499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0a3ec69-46bc-4a14-948d-41e4f90f5734", "mp_id": "mp-1112234", "action_prompt": "Insert a Nb atom in the line between atoms at indices 3 and 1, and the inserted atom must be 2.42 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2GaHgF6\n_chemical_formula_sum \"K2 Ga1 Hg1 F6\"\n_cell_length_a 6.30962129\n_cell_length_b 6.30962129\n_cell_length_c 6.30962129\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n K K2 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.783735 0.21626500000000004 0.21626499999999999 1.0000\n F F2 1.0 0.2162650000000001 0.2162650000000003 0.7837349999999998 1.0000\n F F3 1.0 0.21626500000000004 0.783735 0.7837349999999998 1.0000\n F F4 1.0 0.21626500000000004 0.783735 0.21626499999999999 1.0000\n F F5 1.0 0.7837349999999996 0.2162650000000003 0.7837349999999998 1.0000\n F F6 1.0 0.7837350000000001 0.783735 0.21626499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2GaHgF6Nb\n_chemical_formula_sum \"K2 Ga1 Hg1 F6 Nb1\"\n_cell_length_a 6.30962129\n_cell_length_b 6.30962129\n_cell_length_c 6.30962129\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n K K2 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.783735 0.21626500000000004 0.21626499999999999 1.0000\n F F2 1.0 0.2162650000000001 0.2162650000000003 0.7837349999999998 1.0000\n F F3 1.0 0.21626500000000004 0.783735 0.7837349999999998 1.0000\n F F4 1.0 0.21626500000000004 0.783735 0.21626499999999999 1.0000\n F F5 1.0 0.7837349999999996 0.2162650000000003 0.7837349999999998 1.0000\n F F6 1.0 0.7837350000000001 0.783735 0.21626499999999999 1.0000\n Nb Nb1 1.0 0.34349999999999997 0.3435 0.34349999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5366b35-e852-44e8-ae43-3fea5c4478ee", "mp_id": "mp-607816", "action_prompt": "Insert a Rn atom in the line between atoms at indices 1 and 5, and the inserted atom must be 2.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Fe4Ge4\n_chemical_formula_sum \"U4 Fe4 Ge4\"\n_cell_length_a 4.40635433\n_cell_length_b 7.0081811\n_cell_length_c 6.93964082\n_cell_angle_alpha 94.07646617999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.51875195 0.80663915 1.0000\n U U2 1.0 0.75 0.96524177 0.28014375 1.0000\n U U3 1.0 0.25 0.03475823 0.71985625 1.0000\n U U4 1.0 0.75 0.48124805 0.19336085 1.0000\n Fe Fe1 1.0 0.75 0.25351866 0.9616748200000003 1.0000\n Fe Fe2 1.0 0.75 0.64918527 0.5449466 1.0000\n Fe Fe3 1.0 0.25 0.74648134 0.03832518000000001 1.0000\n Fe Fe4 1.0 0.25 0.35081473 0.45505340000000005 1.0000\n Ge Ge1 1.0 0.75 0.29260104 0.59843932 1.0000\n Ge Ge2 1.0 0.25 0.70739896 0.4015606800000001 1.0000\n Ge Ge3 1.0 0.75 0.80687387 0.8795905700000001 1.0000\n Ge Ge4 1.0 0.25 0.19312613 0.12040943000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Fe4Ge4Rn\n_chemical_formula_sum \"U4 Fe4 Ge4 Rn1\"\n_cell_length_a 4.40635433\n_cell_length_b 7.0081811\n_cell_length_c 6.93964082\n_cell_angle_alpha 94.07646617999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.51875195 0.80663915 1.0000\n U U2 1.0 0.75 0.96524177 0.28014375 1.0000\n U U3 1.0 0.25 0.03475823 0.71985625 1.0000\n U U4 1.0 0.75 0.48124805 0.19336085 1.0000\n Fe Fe1 1.0 0.75 0.25351866 0.9616748200000003 1.0000\n Fe Fe2 1.0 0.75 0.64918527 0.5449466 1.0000\n Fe Fe3 1.0 0.25 0.74648134 0.03832518000000001 1.0000\n Fe Fe4 1.0 0.25 0.35081473 0.45505340000000005 1.0000\n Ge Ge1 1.0 0.75 0.29260104 0.59843932 1.0000\n Ge Ge2 1.0 0.25 0.70739896 0.4015606800000001 1.0000\n Ge Ge3 1.0 0.75 0.80687387 0.8795905700000001 1.0000\n Ge Ge4 1.0 0.25 0.19312613 0.12040943000000001 1.0000\n Rn Rn1 1.0 0.75 0.749691237 0.4607392937 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f973ae63-4be5-49c1-91f2-f9e05d3afe38", "mp_id": "mp-1043054", "action_prompt": "Insert a Sn atom in the line between atoms at indices 33 and 38, and the inserted atom must be 1.80 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Zn4Ni4P8O36\n_chemical_formula_sum \"Ti4 Zn4 Ni4 P8 O36\"\n_cell_length_a 6.272034\n_cell_length_b 7.343253\n_cell_length_c 14.359966\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000000000001 0.347622 0.885123 1.0000\n Ti Ti2 1.0 0.25 0.652378 0.114877 1.0000\n Ti Ti3 1.0 0.25 0.8476219999999998 0.6148770000000001 1.0000\n Ti Ti4 1.0 0.7500000000000001 0.152378 0.385123 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.8840059999999997 0.7832970000000004 1.0000\n Zn Zn2 1.0 0.7500000000000001 0.615994 0.2832970000000001 1.0000\n Zn Zn3 1.0 0.25 0.11599399999999996 0.216703 1.0000\n Zn Zn4 1.0 0.25 0.384006 0.716703 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.356243 0.930438 1.0000\n P P2 1.0 0.7500000000000001 0.643757 0.069562 1.0000\n P P3 1.0 0.7500000000000001 0.856243 0.5695620000000001 1.0000\n P P4 1.0 0.25 0.143757 0.430438 1.0000\n P P5 1.0 0.7500000000000001 0.39003299999999985 0.698528 1.0000\n P P6 1.0 0.25 0.6099669999999998 0.301472 1.0000\n P P7 1.0 0.25 0.8900329999999996 0.801472 1.0000\n P P8 1.0 0.7500000000000001 0.10996699999999995 0.198528 1.0000\n O O1 1.0 0.038099 0.610767 0.359548 1.0000\n O O2 1.0 0.538099 0.389233 0.640452 1.0000\n O O3 1.0 0.9619010000000002 0.11076699999999999 0.140452 1.0000\n O O4 1.0 0.461901 0.8892329999999998 0.8595480000000001 1.0000\n O O5 1.0 0.9619010000000002 0.389233 0.640452 1.0000\n O O6 1.0 0.461901 0.610767 0.359548 1.0000\n O O7 1.0 0.038099 0.8892329999999998 0.8595480000000001 1.0000\n O O8 1.0 0.538099 0.11076699999999999 0.140452 1.0000\n O O9 1.0 0.25 0.332976 0.475419 1.0000\n O O10 1.0 0.7500000000000001 0.667024 0.524581 1.0000\n O O11 1.0 0.7500000000000001 0.832976 0.024581 1.0000\n O O12 1.0 0.25 0.167024 0.975419 1.0000\n O O13 1.0 0.7500000000000001 0.143552 0.947503 1.0000\n O O14 1.0 0.25 0.856448 0.05249700000000001 1.0000\n O O15 1.0 0.25 0.643552 0.552497 1.0000\n O O16 1.0 0.7500000000000001 0.356448 0.447503 1.0000\n O O17 1.0 0.7500000000000001 0.21370099999999997 0.761552 1.0000\n O O18 1.0 0.25 0.7862989999999997 0.238448 1.0000\n O O19 1.0 0.25 0.713701 0.738448 1.0000\n O O20 1.0 0.7500000000000001 0.286299 0.261552 1.0000\n O O21 1.0 0.440256 0.12107799999999996 0.362608 1.0000\n O O22 1.0 0.940256 0.8789219999999996 0.637392 1.0000\n O O23 1.0 0.559744 0.6210779999999997 0.137392 1.0000\n O O24 1.0 0.059744 0.3789219999999999 0.862608 1.0000\n O O25 1.0 0.559744 0.8789219999999996 0.637392 1.0000\n O O26 1.0 0.059744 0.12107799999999996 0.362608 1.0000\n O O27 1.0 0.440256 0.3789219999999999 0.862608 1.0000\n O O28 1.0 0.940256 0.6210779999999997 0.137392 1.0000\n O O29 1.0 0.7500000000000001 0.949924 0.269614 1.0000\n O O30 1.0 0.25 0.050076 0.730386 1.0000\n O O31 1.0 0.25 0.44992399999999994 0.230386 1.0000\n O O32 1.0 0.7500000000000001 0.550076 0.7696140000000002 1.0000\n O O33 1.0 0.7500000000000001 0.99969 0.49309000000000003 1.0000\n O O34 1.0 0.25 0.00030999999999999995 0.50691 1.0000\n O O35 1.0 0.25 0.49969 0.00691 1.0000\n O O36 1.0 0.7500000000000001 0.50031 0.9930900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Zn4Ni4P8O36Sn\n_chemical_formula_sum \"Ti4 Zn4 Ni4 P8 O36 Sn1\"\n_cell_length_a 6.272034\n_cell_length_b 7.343253\n_cell_length_c 14.359966\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000000000001 0.347622 0.885123 1.0000\n Ti Ti2 1.0 0.25 0.652378 0.114877 1.0000\n Ti Ti3 1.0 0.25 0.8476219999999998 0.6148770000000001 1.0000\n Ti Ti4 1.0 0.7500000000000001 0.152378 0.385123 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.8840059999999997 0.7832970000000004 1.0000\n Zn Zn2 1.0 0.7500000000000001 0.615994 0.2832970000000001 1.0000\n Zn Zn3 1.0 0.25 0.11599399999999996 0.216703 1.0000\n Zn Zn4 1.0 0.25 0.384006 0.716703 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.356243 0.930438 1.0000\n P P2 1.0 0.7500000000000001 0.643757 0.069562 1.0000\n P P3 1.0 0.7500000000000001 0.856243 0.5695620000000001 1.0000\n P P4 1.0 0.25 0.143757 0.430438 1.0000\n P P5 1.0 0.7500000000000001 0.39003299999999985 0.698528 1.0000\n P P6 1.0 0.25 0.6099669999999998 0.301472 1.0000\n P P7 1.0 0.25 0.8900329999999996 0.801472 1.0000\n P P8 1.0 0.7500000000000001 0.10996699999999995 0.198528 1.0000\n O O1 1.0 0.038099 0.610767 0.359548 1.0000\n O O2 1.0 0.538099 0.389233 0.640452 1.0000\n O O3 1.0 0.9619010000000002 0.11076699999999999 0.140452 1.0000\n O O4 1.0 0.461901 0.8892329999999998 0.8595480000000001 1.0000\n O O5 1.0 0.9619010000000002 0.389233 0.640452 1.0000\n O O6 1.0 0.461901 0.610767 0.359548 1.0000\n O O7 1.0 0.038099 0.8892329999999998 0.8595480000000001 1.0000\n O O8 1.0 0.538099 0.11076699999999999 0.140452 1.0000\n O O9 1.0 0.25 0.332976 0.475419 1.0000\n O O10 1.0 0.7500000000000001 0.667024 0.524581 1.0000\n O O11 1.0 0.7500000000000001 0.832976 0.024581 1.0000\n O O12 1.0 0.25 0.167024 0.975419 1.0000\n O O13 1.0 0.7500000000000001 0.143552 0.947503 1.0000\n O O14 1.0 0.25 0.856448 0.05249700000000001 1.0000\n O O15 1.0 0.25 0.643552 0.552497 1.0000\n O O16 1.0 0.7500000000000001 0.356448 0.447503 1.0000\n O O17 1.0 0.7500000000000001 0.21370099999999997 0.761552 1.0000\n O O18 1.0 0.25 0.7862989999999997 0.238448 1.0000\n O O19 1.0 0.25 0.713701 0.738448 1.0000\n O O20 1.0 0.7500000000000001 0.286299 0.261552 1.0000\n O O21 1.0 0.440256 0.12107799999999996 0.362608 1.0000\n O O22 1.0 0.940256 0.8789219999999996 0.637392 1.0000\n O O23 1.0 0.559744 0.6210779999999997 0.137392 1.0000\n O O24 1.0 0.059744 0.3789219999999999 0.862608 1.0000\n O O25 1.0 0.559744 0.8789219999999996 0.637392 1.0000\n O O26 1.0 0.059744 0.12107799999999996 0.362608 1.0000\n O O27 1.0 0.440256 0.3789219999999999 0.862608 1.0000\n O O28 1.0 0.940256 0.6210779999999997 0.137392 1.0000\n O O29 1.0 0.7500000000000001 0.949924 0.269614 1.0000\n O O30 1.0 0.25 0.050076 0.730386 1.0000\n O O31 1.0 0.25 0.44992399999999994 0.230386 1.0000\n O O32 1.0 0.7500000000000001 0.550076 0.7696140000000002 1.0000\n O O33 1.0 0.7500000000000001 0.99969 0.49309000000000003 1.0000\n O O34 1.0 0.25 0.00030999999999999995 0.50691 1.0000\n O O35 1.0 0.25 0.49969 0.00691 1.0000\n O O36 1.0 0.7500000000000001 0.50031 0.9930900000000004 1.0000\n Sn Sn1 1.0 0.25 0.830468046 0.17734008199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dacade9e-7c6a-4f84-b3c2-191df74de03b", "mp_id": "mp-1195664", "action_prompt": "Insert a Po atom in the line between atoms at indices 19 and 35, and the inserted atom must be 0.82 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8P28Br4\n_chemical_formula_sum \"Sr8 P28 Br4\"\n_cell_length_a 9.88982955\n_cell_length_b 9.88982955\n_cell_length_c 9.88982955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.6475437 0.1475437 0.35245630000000006 1.0000\n Sr Sr2 1.0 0.1475437 0.35245630000000006 0.6475437 1.0000\n Sr Sr3 1.0 0.35245630000000006 0.6475437 0.1475437 1.0000\n Sr Sr4 1.0 0.8524563 0.8524563 0.8524563 1.0000\n Sr Sr5 1.0 0.91337941 0.41337941 0.08662059 1.0000\n Sr Sr6 1.0 0.41337941 0.08662059 0.91337941 1.0000\n Sr Sr7 1.0 0.08662059 0.91337941 0.41337941 1.0000\n Sr Sr8 1.0 0.58662059 0.58662059 0.58662059 1.0000\n P P1 1.0 0.46323817 0.9632381700000001 0.53676183 1.0000\n P P2 1.0 0.9632381700000001 0.53676183 0.46323817 1.0000\n P P3 1.0 0.53676183 0.46323817 0.9632381700000001 1.0000\n P P4 1.0 0.03676183 0.03676183 0.03676183 1.0000\n P P5 1.0 0.21802227 0.94411719 0.11940878000000002 1.0000\n P P6 1.0 0.8805912200000001 0.71802227 0.55588281 1.0000\n P P7 1.0 0.44411719 0.38059122 0.78197773 1.0000\n P P8 1.0 0.71802227 0.55588281 0.8805912200000001 1.0000\n P P9 1.0 0.38059122 0.78197773 0.44411719 1.0000\n P P10 1.0 0.94411719 0.11940878000000002 0.21802227 1.0000\n P P11 1.0 0.78197773 0.44411719 0.38059122 1.0000\n P P12 1.0 0.11940878000000002 0.21802227 0.94411719 1.0000\n P P13 1.0 0.55588281 0.8805912200000001 0.71802227 1.0000\n P P14 1.0 0.28197773 0.05588281 0.61940878 1.0000\n P P15 1.0 0.61940878 0.28197773 0.05588281 1.0000\n P P16 1.0 0.05588281 0.61940878 0.28197773 1.0000\n P P17 1.0 0.20172897 0.8871703 0.73075448 1.0000\n P P18 1.0 0.26924552 0.7017289700000001 0.6128297 1.0000\n P P19 1.0 0.3871703 0.76924552 0.79827103 1.0000\n P P20 1.0 0.7017289700000001 0.6128297 0.26924552 1.0000\n P P21 1.0 0.76924552 0.79827103 0.3871703 1.0000\n P P22 1.0 0.8871703 0.73075448 0.20172897 1.0000\n P P23 1.0 0.79827103 0.3871703 0.76924552 1.0000\n P P24 1.0 0.73075448 0.20172897 0.8871703 1.0000\n P P25 1.0 0.6128297 0.26924552 0.7017289700000001 1.0000\n P P26 1.0 0.29827103 0.1128297 0.23075448 1.0000\n P P27 1.0 0.23075448 0.29827103 0.1128297 1.0000\n P P28 1.0 0.1128297 0.23075448 0.29827103 1.0000\n Br Br1 1.0 0.09671173 0.59671173 0.90328827 1.0000\n Br Br2 1.0 0.59671173 0.90328827 0.09671173 1.0000\n Br Br3 1.0 0.90328827 0.09671173 0.59671173 1.0000\n Br Br4 1.0 0.40328827 0.40328827 0.40328827 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8P28Br4Po\n_chemical_formula_sum \"Sr8 P28 Br4 Po1\"\n_cell_length_a 9.88982955\n_cell_length_b 9.88982955\n_cell_length_c 9.88982955\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.6475437 0.1475437 0.35245630000000006 1.0000\n Sr Sr2 1.0 0.1475437 0.35245630000000006 0.6475437 1.0000\n Sr Sr3 1.0 0.35245630000000006 0.6475437 0.1475437 1.0000\n Sr Sr4 1.0 0.8524563 0.8524563 0.8524563 1.0000\n Sr Sr5 1.0 0.91337941 0.41337941 0.08662059 1.0000\n Sr Sr6 1.0 0.41337941 0.08662059 0.91337941 1.0000\n Sr Sr7 1.0 0.08662059 0.91337941 0.41337941 1.0000\n Sr Sr8 1.0 0.58662059 0.58662059 0.58662059 1.0000\n P P1 1.0 0.46323817 0.9632381700000001 0.53676183 1.0000\n P P2 1.0 0.9632381700000001 0.53676183 0.46323817 1.0000\n P P3 1.0 0.53676183 0.46323817 0.9632381700000001 1.0000\n P P4 1.0 0.03676183 0.03676183 0.03676183 1.0000\n P P5 1.0 0.21802227 0.94411719 0.11940878000000002 1.0000\n P P6 1.0 0.8805912200000001 0.71802227 0.55588281 1.0000\n P P7 1.0 0.44411719 0.38059122 0.78197773 1.0000\n P P8 1.0 0.71802227 0.55588281 0.8805912200000001 1.0000\n P P9 1.0 0.38059122 0.78197773 0.44411719 1.0000\n P P10 1.0 0.94411719 0.11940878000000002 0.21802227 1.0000\n P P11 1.0 0.78197773 0.44411719 0.38059122 1.0000\n P P12 1.0 0.11940878000000002 0.21802227 0.94411719 1.0000\n P P13 1.0 0.55588281 0.8805912200000001 0.71802227 1.0000\n P P14 1.0 0.28197773 0.05588281 0.61940878 1.0000\n P P15 1.0 0.61940878 0.28197773 0.05588281 1.0000\n P P16 1.0 0.05588281 0.61940878 0.28197773 1.0000\n P P17 1.0 0.20172897 0.8871703 0.73075448 1.0000\n P P18 1.0 0.26924552 0.7017289700000001 0.6128297 1.0000\n P P19 1.0 0.3871703 0.76924552 0.79827103 1.0000\n P P20 1.0 0.7017289700000001 0.6128297 0.26924552 1.0000\n P P21 1.0 0.76924552 0.79827103 0.3871703 1.0000\n P P22 1.0 0.8871703 0.73075448 0.20172897 1.0000\n P P23 1.0 0.79827103 0.3871703 0.76924552 1.0000\n P P24 1.0 0.73075448 0.20172897 0.8871703 1.0000\n P P25 1.0 0.6128297 0.26924552 0.7017289700000001 1.0000\n P P26 1.0 0.29827103 0.1128297 0.23075448 1.0000\n P P27 1.0 0.23075448 0.29827103 0.1128297 1.0000\n P P28 1.0 0.1128297 0.23075448 0.29827103 1.0000\n Br Br1 1.0 0.09671173 0.59671173 0.90328827 1.0000\n Br Br2 1.0 0.59671173 0.90328827 0.09671173 1.0000\n Br Br3 1.0 0.90328827 0.09671173 0.59671173 1.0000\n Br Br4 1.0 0.40328827 0.40328827 0.40328827 1.0000\n Po Po1 1.0 0.11856007868000003 0.21966472508999998 0.8608030353600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9fa922a8-6bf4-425f-a707-bd31822c79ea", "mp_id": "mp-28355", "action_prompt": "Insert a Br atom in the line between atoms at indices 11 and 10, and the inserted atom must be 3.76 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ge4Se10\n_chemical_formula_sum \"Na8 Ge4 Se10\"\n_cell_length_a 7.06809904\n_cell_length_b 8.08216366\n_cell_length_c 10.67419123\n_cell_angle_alpha 73.4154392\n_cell_angle_beta 70.84239573\n_cell_angle_gamma 81.69456103000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2037354 0.9998763600000001 0.5940906499999999 1.0000\n Na Na2 1.0 0.7962646 0.00012364000000002735 0.40590934999999995 1.0000\n Na Na3 1.0 0.9121868200000001 0.52132882 0.68374038 1.0000\n Na Na4 1.0 0.08781318000000003 0.47867118000000003 0.31625961999999996 1.0000\n Na Na5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Na Na6 1.0 0.0 0.0 0.0 1.0000\n Na Na7 1.0 0.2723761200000001 0.4909079800000001 0.8971528399999998 1.0000\n Na Na8 1.0 0.72762388 0.50909202 0.10284715999999999 1.0000\n Ge Ge1 1.0 0.42518953000000004 0.84382398 0.22983906 1.0000\n Ge Ge2 1.0 0.57481047 0.15617602000000003 0.7701609399999999 1.0000\n Ge Ge3 1.0 0.38244218999999996 0.15768944 0.16690362 1.0000\n Ge Ge4 1.0 0.6175578099999998 0.8423105600000006 0.8330963799999999 1.0000\n Se Se1 1.0 0.05931965999999998 0.24604651000000013 0.15435067 1.0000\n Se Se2 1.0 0.9406803400000001 0.75395349 0.8456493299999999 1.0000\n Se Se3 1.0 0.64329598 0.2562633300000003 0.94782199 1.0000\n Se Se4 1.0 0.35670402 0.74373667 0.05217801 1.0000\n Se Se5 1.0 0.8371546000000001 0.2515273700000001 0.5712588599999999 1.0000\n Se Se6 1.0 0.16284539999999997 0.74847263 0.42874113999999997 1.0000\n Se Se7 1.0 0.5370910799999999 0.7453453500000004 0.67246802 1.0000\n Se Se8 1.0 0.4629089199999999 0.25465465000000015 0.32753198 1.0000\n Se Se9 1.0 0.25859218 0.24617484 0.7450846 1.0000\n Se Se10 1.0 0.74140782 0.7538251600000001 0.2549154 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ge4Se10Br\n_chemical_formula_sum \"Na8 Ge4 Se10 Br1\"\n_cell_length_a 7.06809904\n_cell_length_b 8.08216366\n_cell_length_c 10.67419123\n_cell_angle_alpha 73.4154392\n_cell_angle_beta 70.84239573\n_cell_angle_gamma 81.69456103000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2037354 0.9998763600000001 0.5940906499999999 1.0000\n Na Na2 1.0 0.7962646 0.00012364000000002735 0.40590934999999995 1.0000\n Na Na3 1.0 0.9121868200000001 0.52132882 0.68374038 1.0000\n Na Na4 1.0 0.08781318000000003 0.47867118000000003 0.31625961999999996 1.0000\n Na Na5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Na Na6 1.0 0.0 0.0 0.0 1.0000\n Na Na7 1.0 0.2723761200000001 0.4909079800000001 0.8971528399999998 1.0000\n Na Na8 1.0 0.72762388 0.50909202 0.10284715999999999 1.0000\n Ge Ge1 1.0 0.42518953000000004 0.84382398 0.22983906 1.0000\n Ge Ge2 1.0 0.57481047 0.15617602000000003 0.7701609399999999 1.0000\n Ge Ge3 1.0 0.38244218999999996 0.15768944 0.16690362 1.0000\n Ge Ge4 1.0 0.6175578099999998 0.8423105600000006 0.8330963799999999 1.0000\n Se Se1 1.0 0.05931965999999998 0.24604651000000013 0.15435067 1.0000\n Se Se2 1.0 0.9406803400000001 0.75395349 0.8456493299999999 1.0000\n Se Se3 1.0 0.64329598 0.2562633300000003 0.94782199 1.0000\n Se Se4 1.0 0.35670402 0.74373667 0.05217801 1.0000\n Se Se5 1.0 0.8371546000000001 0.2515273700000001 0.5712588599999999 1.0000\n Se Se6 1.0 0.16284539999999997 0.74847263 0.42874113999999997 1.0000\n Se Se7 1.0 0.5370910799999999 0.7453453500000004 0.67246802 1.0000\n Se Se8 1.0 0.4629089199999999 0.25465465000000015 0.32753198 1.0000\n Se Se9 1.0 0.25859218 0.24617484 0.7450846 1.0000\n Se Se10 1.0 0.74140782 0.7538251600000001 0.2549154 1.0000\n Br Br1 1.0 0.5357375742399997 0.6040624102400004 0.60126129952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56a04211-6a02-4067-b8e8-b002ce01d7b4", "mp_id": "mp-755078", "action_prompt": "Insert a Cl atom in the line between atoms at indices 18 and 4, and the inserted atom must be 2.29 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ti6N2O11\n_chemical_formula_sum \"Sr2 Ti6 N2 O11\"\n_cell_length_a 7.80399505\n_cell_length_b 7.803995049999999\n_cell_length_c 9.33634307\n_cell_angle_alpha 80.96641373\n_cell_angle_beta 80.96641373\n_cell_angle_gamma 28.587452199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.539262 0.539262 0.22291100000000003 1.0000\n Sr Sr2 1.0 0.444165 0.444165 0.757618 1.0000\n Ti Ti1 1.0 0.11945899999999998 0.11945900000000001 0.9005919999999998 1.0000\n Ti Ti2 1.0 0.16292699999999985 0.162927 0.572616 1.0000\n Ti Ti3 1.0 0.228753 0.228753 0.23559499999999997 1.0000\n Ti Ti4 1.0 0.760157 0.760157 0.768455 1.0000\n Ti Ti5 1.0 0.8312130000000003 0.8312129999999996 0.433831 1.0000\n Ti Ti6 1.0 0.8745750000000002 0.8745749999999997 0.077479 1.0000\n N N1 1.0 0.22955100000000003 0.22955099999999998 0.751918 1.0000\n N N2 1.0 0.8374299999999999 0.83743 0.9020509999999999 1.0000\n O O1 1.0 0.05945299999999999 0.059453000000000006 0.70898 1.0000\n O O2 1.0 0.12479200000000003 0.12479199999999999 0.382529 1.0000\n O O3 1.0 0.159846 0.159846 0.09351 1.0000\n O O4 1.0 0.6310140000000001 0.6310139999999996 0.8963639999999999 1.0000\n O O5 1.0 0.6927019999999999 0.692702 0.565424 1.0000\n O O6 1.0 0.756493 0.756493 0.242338 1.0000\n O O7 1.0 0.295678 0.295678 0.427519 1.0000\n O O8 1.0 0.357801 0.357801 0.12170900000000001 1.0000\n O O9 1.0 0.8687849999999999 0.8687849999999997 0.61137 1.0000\n O O10 1.0 0.9328709999999998 0.9328709999999997 0.306006 1.0000\n O O11 1.0 0.9977980000000002 0.9977979999999996 0.009345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ti6N2O11Cl\n_chemical_formula_sum \"Sr2 Ti6 N2 O11 Cl1\"\n_cell_length_a 7.80399505\n_cell_length_b 7.803995049999999\n_cell_length_c 9.33634307\n_cell_angle_alpha 80.96641373\n_cell_angle_beta 80.96641373\n_cell_angle_gamma 28.587452199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.539262 0.539262 0.22291100000000003 1.0000\n Sr Sr2 1.0 0.444165 0.444165 0.757618 1.0000\n Ti Ti1 1.0 0.11945899999999998 0.11945900000000001 0.9005919999999998 1.0000\n Ti Ti2 1.0 0.16292699999999985 0.162927 0.572616 1.0000\n Ti Ti3 1.0 0.228753 0.228753 0.23559499999999997 1.0000\n Ti Ti4 1.0 0.760157 0.760157 0.768455 1.0000\n Ti Ti5 1.0 0.8312130000000003 0.8312129999999996 0.433831 1.0000\n Ti Ti6 1.0 0.8745750000000002 0.8745749999999997 0.077479 1.0000\n N N1 1.0 0.22955100000000003 0.22955099999999998 0.751918 1.0000\n N N2 1.0 0.8374299999999999 0.83743 0.9020509999999999 1.0000\n O O1 1.0 0.05945299999999999 0.059453000000000006 0.70898 1.0000\n O O2 1.0 0.12479200000000003 0.12479199999999999 0.382529 1.0000\n O O3 1.0 0.159846 0.159846 0.09351 1.0000\n O O4 1.0 0.6310140000000001 0.6310139999999996 0.8963639999999999 1.0000\n O O5 1.0 0.6927019999999999 0.692702 0.565424 1.0000\n O O6 1.0 0.756493 0.756493 0.242338 1.0000\n O O7 1.0 0.295678 0.295678 0.427519 1.0000\n O O8 1.0 0.357801 0.357801 0.12170900000000001 1.0000\n O O9 1.0 0.8687849999999999 0.8687849999999997 0.61137 1.0000\n O O10 1.0 0.9328709999999998 0.9328709999999997 0.306006 1.0000\n O O11 1.0 0.9977980000000002 0.9977979999999996 0.009345 1.0000\n Cl Cl1 1.0 0.7330982159999998 0.7330982159999998 0.5317057 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "356b6439-5137-4984-b95e-8a03a97cd751", "mp_id": "mp-2218385", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.22 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4O4F4\n_chemical_formula_sum \"Mg1 Mn4 O4 F4\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4O4F4Np\n_chemical_formula_sum \"Mg1 Mn4 O4 F4 Np1\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n Np Np1 1.0 0.18643756405999998 0.62018370128 0.52551010806 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25d18a1c-0aa0-4245-8dbe-bf3cb2524f27", "mp_id": "mp-568987", "action_prompt": "Insert a Sn atom in the line between atoms at indices 10 and 1, and the inserted atom must be 2.22 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Be2H8\n_chemical_formula_sum \"Na4 Be2 H8\"\n_cell_length_a 4.93980793\n_cell_length_b 5.00562814\n_cell_length_c 6.68633571\n_cell_angle_alpha 100.78364298000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.7226709200000002 0.029380000000000003 1.0000\n Na Na2 1.0 0.7499999999999998 0.27732908 0.97062 1.0000\n Na Na3 1.0 0.7499999999999998 0.25386621 0.46646745 1.0000\n Na Na4 1.0 0.25 0.74613379 0.53353255 1.0000\n Be Be1 1.0 0.25 0.27932761 0.21758294 1.0000\n Be Be2 1.0 0.7499999999999998 0.72067239 0.78241706 1.0000\n H H1 1.0 0.7499999999999998 0.9330214300000002 0.66269859 1.0000\n H H2 1.0 0.7499999999999998 0.82293316 0.99773148 1.0000\n H H3 1.0 0.5197199899999999 0.54663221 0.7359944600000001 1.0000\n H H4 1.0 0.25 0.06697857 0.33730141 1.0000\n H H5 1.0 0.98028001 0.54663221 0.7359944600000001 1.0000\n H H6 1.0 0.01971999 0.45336779 0.26400554 1.0000\n H H7 1.0 0.48028001 0.45336779 0.26400554 1.0000\n H H8 1.0 0.25 0.17706684000000003 0.00226852 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Be2H8Sn\n_chemical_formula_sum \"Na4 Be2 H8 Sn1\"\n_cell_length_a 4.93980793\n_cell_length_b 5.00562814\n_cell_length_c 6.68633571\n_cell_angle_alpha 100.78364298000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.7226709200000002 0.029380000000000003 1.0000\n Na Na2 1.0 0.7499999999999998 0.27732908 0.97062 1.0000\n Na Na3 1.0 0.7499999999999998 0.25386621 0.46646745 1.0000\n Na Na4 1.0 0.25 0.74613379 0.53353255 1.0000\n Be Be1 1.0 0.25 0.27932761 0.21758294 1.0000\n Be Be2 1.0 0.7499999999999998 0.72067239 0.78241706 1.0000\n H H1 1.0 0.7499999999999998 0.9330214300000002 0.66269859 1.0000\n H H2 1.0 0.7499999999999998 0.82293316 0.99773148 1.0000\n H H3 1.0 0.5197199899999999 0.54663221 0.7359944600000001 1.0000\n H H4 1.0 0.25 0.06697857 0.33730141 1.0000\n H H5 1.0 0.98028001 0.54663221 0.7359944600000001 1.0000\n H H6 1.0 0.01971999 0.45336779 0.26400554 1.0000\n H H7 1.0 0.48028001 0.45336779 0.26400554 1.0000\n H H8 1.0 0.25 0.17706684000000003 0.00226852 1.0000\n Sn Sn1 1.0 0.7778638812099997 0.30991475873 0.9422303096600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0c9e474-0f6e-4271-9a39-8bb8430339c2", "mp_id": "mp-1188599", "action_prompt": "Insert a Os atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.88 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd6Sb8Au6\n_chemical_formula_sum \"Gd6 Sb8 Au6\"\n_cell_length_a 8.66466557\n_cell_length_b 8.66466557\n_cell_length_c 8.66466557\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.8750000000000001 0.25 0.125 1.0000\n Gd Gd2 1.0 0.625 0.7500000000000003 0.375 1.0000\n Gd Gd3 1.0 0.25 0.12499999999999999 0.875 1.0000\n Gd Gd4 1.0 0.7500000000000001 0.37500000000000017 0.625 1.0000\n Gd Gd5 1.0 0.1250000000000001 0.8750000000000003 0.25 1.0000\n Gd Gd6 1.0 0.375 0.625 0.75 1.0000\n Sb Sb1 1.0 0.673401 0.49999999999999994 0.0 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.0 0.673401 1.0000\n Sb Sb3 1.0 0.0 0.673401 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.8265990000000001 0.8265990000000003 0.826599 1.0000\n Sb Sb5 1.0 0.4999999999999999 0.0 0.173401 1.0000\n Sb Sb6 1.0 0.173401 0.49999999999999994 0.0 1.0000\n Sb Sb7 1.0 2.5626448376014044e-17 0.17340100000000006 0.49999999999999994 1.0000\n Sb Sb8 1.0 0.326599 0.326599 0.326599 1.0000\n Au Au1 1.0 0.375 0.25 0.625 1.0000\n Au Au2 1.0 0.12500000000000006 0.7500000000000003 0.875 1.0000\n Au Au3 1.0 0.25 0.625 0.375 1.0000\n Au Au4 1.0 0.7500000000000001 0.8750000000000003 0.125 1.0000\n Au Au5 1.0 0.6250000000000001 0.3750000000000003 0.25 1.0000\n Au Au6 1.0 0.8750000000000001 0.12499999999999999 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd6Sb8Au6Os\n_chemical_formula_sum \"Gd6 Sb8 Au6 Os1\"\n_cell_length_a 8.66466557\n_cell_length_b 8.66466557\n_cell_length_c 8.66466557\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.8750000000000001 0.25 0.125 1.0000\n Gd Gd2 1.0 0.625 0.7500000000000003 0.375 1.0000\n Gd Gd3 1.0 0.25 0.12499999999999999 0.875 1.0000\n Gd Gd4 1.0 0.7500000000000001 0.37500000000000017 0.625 1.0000\n Gd Gd5 1.0 0.1250000000000001 0.8750000000000003 0.25 1.0000\n Gd Gd6 1.0 0.375 0.625 0.75 1.0000\n Sb Sb1 1.0 0.673401 0.49999999999999994 0.0 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.0 0.673401 1.0000\n Sb Sb3 1.0 0.0 0.673401 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.8265990000000001 0.8265990000000003 0.826599 1.0000\n Sb Sb5 1.0 0.4999999999999999 0.0 0.173401 1.0000\n Sb Sb6 1.0 0.173401 0.49999999999999994 0.0 1.0000\n Sb Sb7 1.0 2.5626448376014044e-17 0.17340100000000006 0.49999999999999994 1.0000\n Sb Sb8 1.0 0.326599 0.326599 0.326599 1.0000\n Au Au1 1.0 0.375 0.25 0.625 1.0000\n Au Au2 1.0 0.12500000000000006 0.7500000000000003 0.875 1.0000\n Au Au3 1.0 0.25 0.625 0.375 1.0000\n Au Au4 1.0 0.7500000000000001 0.8750000000000003 0.125 1.0000\n Au Au5 1.0 0.6250000000000001 0.3750000000000003 0.25 1.0000\n Au Au6 1.0 0.8750000000000001 0.12499999999999999 0.75 1.0000\n Os Os1 1.0 0.4755000000000001 0.6752500000000001 0.59925 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "671c88ca-90ea-46c5-a899-1db1b87a7c08", "mp_id": "mp-1214189", "action_prompt": "Insert a Mn atom in the line between atoms at indices 26 and 10, and the inserted atom must be 4.28 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be6Si6C8S2O24\n_chemical_formula_sum \"Be6 Si6 C8 S2 O24\"\n_cell_length_a 8.021437\n_cell_length_b 8.021437\n_cell_length_c 8.021437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Si Si1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Si Si4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Si Si5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Si Si6 1.0 0.4999999999999999 0.0 0.75 1.0000\n C C1 1.0 0.169518 0.169518 0.169518 1.0000\n C C2 1.0 0.830482 0.830482 0.169518 1.0000\n C C3 1.0 0.830482 0.169518 0.830482 1.0000\n C C4 1.0 0.669518 0.669518 0.669518 1.0000\n C C5 1.0 0.169518 0.830482 0.830482 1.0000\n C C6 1.0 0.330482 0.330482 0.669518 1.0000\n C C7 1.0 0.669518 0.330482 0.330482 1.0000\n C C8 1.0 0.330482 0.669518 0.330482 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.137966 0.136178 0.399231 1.0000\n O O2 1.0 0.862034 0.863822 0.399231 1.0000\n O O3 1.0 0.862034 0.136178 0.600769 1.0000\n O O4 1.0 0.399231 0.137966 0.136178 1.0000\n O O5 1.0 0.636178 0.637966 0.899231 1.0000\n O O6 1.0 0.137966 0.863822 0.600769 1.0000\n O O7 1.0 0.399231 0.862034 0.863822 1.0000\n O O8 1.0 0.363822 0.36203399999999986 0.899231 1.0000\n O O9 1.0 0.600769 0.862034 0.136178 1.0000\n O O10 1.0 0.636178 0.36203399999999986 0.100769 1.0000\n O O11 1.0 0.600769 0.137966 0.863822 1.0000\n O O12 1.0 0.363822 0.637966 0.100769 1.0000\n O O13 1.0 0.136178 0.399231 0.137966 1.0000\n O O14 1.0 0.637966 0.899231 0.636178 1.0000\n O O15 1.0 0.136178 0.600769 0.862034 1.0000\n O O16 1.0 0.36203399999999986 0.100769 0.636178 1.0000\n O O17 1.0 0.863822 0.600769 0.137966 1.0000\n O O18 1.0 0.637966 0.100769 0.363822 1.0000\n O O19 1.0 0.863822 0.399231 0.862034 1.0000\n O O20 1.0 0.36203399999999986 0.899231 0.363822 1.0000\n O O21 1.0 0.899231 0.636178 0.637966 1.0000\n O O22 1.0 0.899231 0.363822 0.36203399999999986 1.0000\n O O23 1.0 0.100769 0.363822 0.637966 1.0000\n O O24 1.0 0.100769 0.636178 0.36203399999999986 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be6Si6C8S2O24Mn\n_chemical_formula_sum \"Be6 Si6 C8 S2 O24 Mn1\"\n_cell_length_a 8.021437\n_cell_length_b 8.021437\n_cell_length_c 8.021437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Si Si1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Si Si4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Si Si5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Si Si6 1.0 0.4999999999999999 0.0 0.75 1.0000\n C C1 1.0 0.169518 0.169518 0.169518 1.0000\n C C2 1.0 0.830482 0.830482 0.169518 1.0000\n C C3 1.0 0.830482 0.169518 0.830482 1.0000\n C C4 1.0 0.669518 0.669518 0.669518 1.0000\n C C5 1.0 0.169518 0.830482 0.830482 1.0000\n C C6 1.0 0.330482 0.330482 0.669518 1.0000\n C C7 1.0 0.669518 0.330482 0.330482 1.0000\n C C8 1.0 0.330482 0.669518 0.330482 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.137966 0.136178 0.399231 1.0000\n O O2 1.0 0.862034 0.863822 0.399231 1.0000\n O O3 1.0 0.862034 0.136178 0.600769 1.0000\n O O4 1.0 0.399231 0.137966 0.136178 1.0000\n O O5 1.0 0.636178 0.637966 0.899231 1.0000\n O O6 1.0 0.137966 0.863822 0.600769 1.0000\n O O7 1.0 0.399231 0.862034 0.863822 1.0000\n O O8 1.0 0.363822 0.36203399999999986 0.899231 1.0000\n O O9 1.0 0.600769 0.862034 0.136178 1.0000\n O O10 1.0 0.636178 0.36203399999999986 0.100769 1.0000\n O O11 1.0 0.600769 0.137966 0.863822 1.0000\n O O12 1.0 0.363822 0.637966 0.100769 1.0000\n O O13 1.0 0.136178 0.399231 0.137966 1.0000\n O O14 1.0 0.637966 0.899231 0.636178 1.0000\n O O15 1.0 0.136178 0.600769 0.862034 1.0000\n O O16 1.0 0.36203399999999986 0.100769 0.636178 1.0000\n O O17 1.0 0.863822 0.600769 0.137966 1.0000\n O O18 1.0 0.637966 0.100769 0.363822 1.0000\n O O19 1.0 0.863822 0.399231 0.862034 1.0000\n O O20 1.0 0.36203399999999986 0.899231 0.363822 1.0000\n O O21 1.0 0.899231 0.636178 0.637966 1.0000\n O O22 1.0 0.899231 0.363822 0.36203399999999986 1.0000\n O O23 1.0 0.100769 0.363822 0.637966 1.0000\n O O24 1.0 0.100769 0.636178 0.36203399999999986 1.0000\n Mn Mn1 1.0 0.55719476 0.26794572000000005 0.52267702 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ec36b4c-e79a-4835-8813-39bfaf47840d", "mp_id": "mp-981356", "action_prompt": "Insert a Ti atom in the line between atoms at indices 6 and 0, and the inserted atom must be 1.92 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZrFe6Ge6\n_chemical_formula_sum \"Zr1 Fe6 Ge6\"\n_cell_length_a 5.06194756\n_cell_length_b 5.06194905\n_cell_length_c 8.16529384\n_cell_angle_alpha 89.99999802\n_cell_angle_beta 90.00000047999998\n_cell_angle_gamma 119.99898177999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.99999998 0.99999995 0.9999792999999999 1.0000\n Fe Fe1 1.0 0.4999993 1.5e-07 0.24960226000000002 1.0000\n Fe Fe2 1.0 0.50000079 0.50000087 0.24960241 1.0000\n Fe Fe3 1.0 0.99999982 0.4999990000000001 0.24960239999999997 1.0000\n Fe Fe4 1.0 0.50000079 0.50000059 0.75040427 1.0000\n Fe Fe5 1.0 4.9999999989066556e-08 0.49999939 0.7504037099999996 1.0000\n Fe Fe6 1.0 0.49999909000000003 0.9999999700000001 0.75040307 1.0000\n Ge Ge1 1.0 0.33333249999999987 0.6666707399999998 1.836000000010607e-05 1.0000\n Ge Ge2 1.0 0.66666756 0.33332933 1.8279999999926133e-05 1.0000\n Ge Ge3 1.0 5.0000000000000024e-08 9.999999999999995e-09 0.34302601 1.0000\n Ge Ge4 1.0 0.66666744 0.33332899 0.49998664 1.0000\n Ge Ge5 1.0 0.33333266 0.66667101 0.49998658999999995 1.0000\n Ge Ge6 1.0 0.9999999700000001 1.999999999999999e-08 0.6569677 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZrFe6Ge6Ti\n_chemical_formula_sum \"Zr1 Fe6 Ge6 Ti1\"\n_cell_length_a 5.06194756\n_cell_length_b 5.06194905\n_cell_length_c 8.16529384\n_cell_angle_alpha 89.99999802\n_cell_angle_beta 90.00000047999998\n_cell_angle_gamma 119.99898177999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.99999998 0.99999995 0.9999792999999999 1.0000\n Fe Fe1 1.0 0.4999993 1.5e-07 0.24960226000000002 1.0000\n Fe Fe2 1.0 0.50000079 0.50000087 0.24960241 1.0000\n Fe Fe3 1.0 0.99999982 0.4999990000000001 0.24960239999999997 1.0000\n Fe Fe4 1.0 0.50000079 0.50000059 0.75040427 1.0000\n Fe Fe5 1.0 4.9999999989066556e-08 0.49999939 0.7504037099999996 1.0000\n Fe Fe6 1.0 0.49999909000000003 0.9999999700000001 0.75040307 1.0000\n Ge Ge1 1.0 0.33333249999999987 0.6666707399999998 1.836000000010607e-05 1.0000\n Ge Ge2 1.0 0.66666756 0.33332933 1.8279999999926133e-05 1.0000\n Ge Ge3 1.0 5.0000000000000024e-08 9.999999999999995e-09 0.34302601 1.0000\n Ge Ge4 1.0 0.66666744 0.33332899 0.49998664 1.0000\n Ge Ge5 1.0 0.33333266 0.66667101 0.49998658999999995 1.0000\n Ge Ge6 1.0 0.9999999700000001 1.999999999999999e-08 0.6569677 1.0000\n Ti Ti1 1.0 0.2049996151 0.9999999582 0.8976530456999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42128b63-24f2-4cce-8977-8e734be462be", "mp_id": "mp-697575", "action_prompt": "Insert a Lu atom in the line between atoms at indices 26 and 6, and the inserted atom must be 0.89 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Zn4H16\n_chemical_formula_sum \"Rb8 Zn4 H16\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Zn4H16Lu\n_chemical_formula_sum \"Rb8 Zn4 H16 Lu1\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n Lu Lu1 1.0 0.75 0.58756943568 0.08414697846000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2c888b8-63c7-40dc-9faa-f22237a36791", "mp_id": "mp-1233200", "action_prompt": "Insert a Cs atom in the line between atoms at indices 12 and 5, and the inserted atom must be 3.53 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn6O4F8\n_chemical_formula_sum \"Mg1 Mn6 O4 F8\"\n_cell_length_a 5.30340774\n_cell_length_b 8.03750096\n_cell_length_c 5.67783079\n_cell_angle_alpha 91.17807209\n_cell_angle_beta 95.38871773\n_cell_angle_gamma 84.53706938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027146 0.167611 0.699721 1.0000\n Mn Mn1 1.0 0.498155 0.997431 0.522333 1.0000\n Mn Mn2 1.0 0.530613 0.670141 0.141372 1.0000\n Mn Mn3 1.0 0.5027700000000002 0.353522 0.82306 1.0000\n Mn Mn4 1.0 0.962697 0.685326 0.658585 1.0000\n Mn Mn5 1.0 0.04110199999999999 0.366548 0.289225 1.0000\n Mn Mn6 1.0 0.9090600000000002 0.918995 0.136531 1.0000\n O O1 1.0 0.748437 0.761088 0.897406 1.0000\n O O2 1.0 0.731819 0.787431 0.404459 1.0000\n O O3 1.0 0.687713 0.455281 0.125032 1.0000\n O O4 1.0 0.314822 0.2365800000000001 0.539439 1.0000\n F F1 1.0 0.846368 0.409249 0.642882 1.0000\n F F2 1.0 0.840027 0.12103300000000004 0.372398 1.0000\n F F3 1.0 0.733257 0.106941 0.8556400000000001 1.0000\n F F4 1.0 0.249608 0.586852 0.892768 1.0000\n F F5 1.0 0.3049680000000001 0.890742 0.181427 1.0000\n F F6 1.0 0.19321499999999997 0.598244 0.404894 1.0000\n F F7 1.0 0.197016 0.23708800000000008 0.005685 1.0000\n F F8 1.0 0.167314 0.924894 0.688394 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn6O4F8Cs\n_chemical_formula_sum \"Mg1 Mn6 O4 F8 Cs1\"\n_cell_length_a 5.30340774\n_cell_length_b 8.03750096\n_cell_length_c 5.67783079\n_cell_angle_alpha 91.17807209\n_cell_angle_beta 95.38871773\n_cell_angle_gamma 84.53706938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027146 0.167611 0.699721 1.0000\n Mn Mn1 1.0 0.498155 0.997431 0.522333 1.0000\n Mn Mn2 1.0 0.530613 0.670141 0.141372 1.0000\n Mn Mn3 1.0 0.5027700000000002 0.353522 0.82306 1.0000\n Mn Mn4 1.0 0.962697 0.685326 0.658585 1.0000\n Mn Mn5 1.0 0.04110199999999999 0.366548 0.289225 1.0000\n Mn Mn6 1.0 0.9090600000000002 0.918995 0.136531 1.0000\n O O1 1.0 0.748437 0.761088 0.897406 1.0000\n O O2 1.0 0.731819 0.787431 0.404459 1.0000\n O O3 1.0 0.687713 0.455281 0.125032 1.0000\n O O4 1.0 0.314822 0.2365800000000001 0.539439 1.0000\n F F1 1.0 0.846368 0.409249 0.642882 1.0000\n F F2 1.0 0.840027 0.12103300000000004 0.372398 1.0000\n F F3 1.0 0.733257 0.106941 0.8556400000000001 1.0000\n F F4 1.0 0.249608 0.586852 0.892768 1.0000\n F F5 1.0 0.3049680000000001 0.890742 0.181427 1.0000\n F F6 1.0 0.19321499999999997 0.598244 0.404894 1.0000\n F F7 1.0 0.197016 0.23708800000000008 0.005685 1.0000\n F F8 1.0 0.167314 0.924894 0.688394 1.0000\n Cs Cs1 1.0 0.21207194999999987 0.31400779 0.307024022 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3993a265-e2c4-457f-ab46-a08b61ba8776", "mp_id": "mp-1179727", "action_prompt": "Insert a Ge atom in the line between atoms at indices 28 and 72, and the inserted atom must be 7.59 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rh12S12Cl60\n_chemical_formula_sum \"Rh12 S12 Cl60\"\n_cell_length_a 13.90672218\n_cell_length_b 13.906722179999997\n_cell_length_c 27.499011849999995\n_cell_angle_alpha 61.931675529999985\n_cell_angle_beta 61.93167552999999\n_cell_angle_gamma 29.056362839999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.9368950000000001 0.845439 0.937776 1.0000\n Rh Rh2 1.0 0.3128919999999999 0.06608300000000009 0.416167 1.0000\n Rh Rh3 1.0 0.06608299999999995 0.312892 0.916167 1.0000\n Rh Rh4 1.0 0.017779999999999813 0.6437430000000001 0.852181 1.0000\n Rh Rh5 1.0 0.6805850000000006 0.941909 0.584875 1.0000\n Rh Rh6 1.0 0.15313800000000005 0.06821800000000003 0.562465 1.0000\n Rh Rh7 1.0 0.0682179999999999 0.15313800000000008 0.062465 1.0000\n Rh Rh8 1.0 0.9419090000000001 0.6805850000000003 0.08487500000000002 1.0000\n Rh Rh9 1.0 0.3555119999999996 0.9872950000000003 0.6481250000000001 1.0000\n Rh Rh10 1.0 0.6437430000000003 0.017779999999999997 0.352181 1.0000\n Rh Rh11 1.0 0.8454390000000002 0.936895 0.437776 1.0000\n Rh Rh12 1.0 0.987295 0.3555120000000001 0.14812500000000003 1.0000\n S S1 1.0 0.9196000000000001 0.29884000000000005 0.913256 1.0000\n S S2 1.0 0.29884000000000016 0.9195999999999999 0.413256 1.0000\n S S3 1.0 0.7514240000000001 0.546454 0.218354 1.0000\n S S4 1.0 0.7019290000000005 0.08280600000000002 0.587023 1.0000\n S S5 1.0 0.08280599999999982 0.7019290000000004 0.087023 1.0000\n S S6 1.0 0.725527 0.1392849999999999 0.8816100000000002 1.0000\n S S7 1.0 0.25060499999999974 0.45437800000000017 0.7824520000000003 1.0000\n S S8 1.0 0.27581499999999987 0.8639950000000003 0.119045 1.0000\n S S9 1.0 0.546454 0.751424 0.718354 1.0000\n S S10 1.0 0.454378 0.250605 0.28245200000000004 1.0000\n S S11 1.0 0.13928499999999994 0.725527 0.38161000000000006 1.0000\n S S12 1.0 0.8639950000000006 0.275815 0.619045 1.0000\n Cl Cl1 1.0 0.17151299999999986 0.22032100000000016 0.567747 1.0000\n Cl Cl2 1.0 0.38240199999999996 0.4441300000000002 0.068473 1.0000\n Cl Cl3 1.0 0.9326340000000002 0.32139000000000023 0.832492 1.0000\n Cl Cl4 1.0 0.5582290000000004 0.618076 0.43364900000000006 1.0000\n Cl Cl5 1.0 0.5306330000000001 0.15262699999999998 0.501628 1.0000\n Cl Cl6 1.0 0.44412999999999997 0.3824019999999999 0.5684730000000001 1.0000\n Cl Cl7 1.0 0.691158 0.8626780000000003 0.159994 1.0000\n Cl Cl8 1.0 0.6864460000000004 0.06295900000000006 0.668022 1.0000\n Cl Cl9 1.0 0.1526270000000001 0.530633 0.0016280000000000005 1.0000\n Cl Cl10 1.0 0.5795120000000001 0.3501540000000001 0.917578 1.0000\n Cl Cl11 1.0 0.6494940000000007 0.425356 0.582505 1.0000\n Cl Cl12 1.0 0.37102699999999983 0.14858800000000003 0.6420610000000001 1.0000\n Cl Cl13 1.0 0.1485879999999999 0.37102700000000016 0.142061 1.0000\n Cl Cl14 1.0 0.33805 0.839996 0.639207 1.0000\n Cl Cl15 1.0 0.220321 0.17151300000000003 0.067747 1.0000\n Cl Cl16 1.0 0.3293439999999996 0.5500710000000002 0.7347960000000002 1.0000\n Cl Cl17 1.0 0.12326099999999998 0.88566 0.31333400000000006 1.0000\n Cl Cl18 1.0 0.9062430000000001 0.151659 0.05697900000000001 1.0000\n Cl Cl19 1.0 0.27688999999999997 0.011660999999999849 0.9787150000000002 1.0000\n Cl Cl20 1.0 0.13389500000000007 0.313049 0.340274 1.0000\n Cl Cl21 1.0 0.8251879999999999 0.7856280000000001 0.43300000000000005 1.0000\n Cl Cl22 1.0 0.5500710000000001 0.32934400000000014 0.234796 1.0000\n Cl Cl23 1.0 0.6180759999999998 0.5582290000000001 0.9336490000000002 1.0000\n Cl Cl24 1.0 0.32139000000000023 0.9326340000000003 0.332492 1.0000\n Cl Cl25 1.0 0.44759699999999997 0.8914299999999997 0.7740960000000002 1.0000\n Cl Cl26 1.0 0.6608900000000004 0.16331400000000001 0.36149 1.0000\n Cl Cl27 1.0 0.8399960000000002 0.33805000000000013 0.139207 1.0000\n Cl Cl28 1.0 0.3501539999999997 0.5795120000000002 0.417578 1.0000\n Cl Cl29 1.0 0.3130490000000001 0.13389499999999993 0.8402740000000001 1.0000\n Cl Cl30 1.0 0.6229580000000002 0.8598090000000003 0.357654 1.0000\n Cl Cl31 1.0 0.450105 0.6720650000000001 0.765643 1.0000\n Cl Cl32 1.0 0.774478 0.670825 0.08409100000000001 1.0000\n Cl Cl33 1.0 0.8506610000000002 0.09611099999999999 0.442217 1.0000\n Cl Cl34 1.0 0.048429999999999855 0.20438399999999998 0.7055090000000002 1.0000\n Cl Cl35 1.0 0.011660999999999836 0.27689 0.4787150000000001 1.0000\n Cl Cl36 1.0 0.0961109999999998 0.8506610000000001 0.942217 1.0000\n Cl Cl37 1.0 0.16331399999999982 0.6608899999999999 0.8614900000000002 1.0000\n Cl Cl38 1.0 0.11866299999999985 0.8760020000000002 0.18691200000000005 1.0000\n Cl Cl39 1.0 0.11645700000000016 0.543948 0.727534 1.0000\n Cl Cl40 1.0 0.6708250000000001 0.774478 0.584091 1.0000\n Cl Cl41 1.0 0.06295899999999982 0.6864460000000002 0.16802200000000006 1.0000\n Cl Cl42 1.0 0.8508080000000008 0.471931 0.9978560000000002 1.0000\n Cl Cl43 1.0 0.8914300000000003 0.4475970000000001 0.27409600000000006 1.0000\n Cl Cl44 1.0 0.8626780000000002 0.691158 0.659994 1.0000\n Cl Cl45 1.0 0.7856280000000002 0.8251880000000004 0.933 1.0000\n Cl Cl46 1.0 0.2247869999999997 0.33300100000000016 0.915979 1.0000\n Cl Cl47 1.0 0.8023790000000001 0.9483059999999999 0.793812 1.0000\n Cl Cl48 1.0 0.9892940000000005 0.7255329999999999 0.522383 1.0000\n Cl Cl49 1.0 0.4719309999999998 0.8508080000000003 0.4978560000000001 1.0000\n Cl Cl50 1.0 0.15165899999999996 0.9062430000000001 0.556979 1.0000\n Cl Cl51 1.0 0.8856600000000001 0.123261 0.813334 1.0000\n Cl Cl52 1.0 0.42535599999999996 0.6494940000000003 0.082505 1.0000\n Cl Cl53 1.0 0.333001 0.224787 0.415979 1.0000\n Cl Cl54 1.0 0.672065 0.450105 0.265643 1.0000\n Cl Cl55 1.0 0.8760019999999997 0.11866300000000018 0.686912 1.0000\n Cl Cl56 1.0 0.948306 0.8023790000000002 0.293812 1.0000\n Cl Cl57 1.0 0.5439480000000002 0.11645700000000007 0.227534 1.0000\n Cl Cl58 1.0 0.8598089999999999 0.6229580000000002 0.857654 1.0000\n Cl Cl59 1.0 0.20438399999999998 0.048430000000000015 0.205509 1.0000\n Cl Cl60 1.0 0.7255329999999997 0.9892940000000003 0.022383000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rh12S12Cl60Ge\n_chemical_formula_sum \"Rh12 S12 Cl60 Ge1\"\n_cell_length_a 13.90672218\n_cell_length_b 13.906722179999997\n_cell_length_c 27.499011849999995\n_cell_angle_alpha 61.931675529999985\n_cell_angle_beta 61.93167552999999\n_cell_angle_gamma 29.056362839999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.9368950000000001 0.845439 0.937776 1.0000\n Rh Rh2 1.0 0.3128919999999999 0.06608300000000009 0.416167 1.0000\n Rh Rh3 1.0 0.06608299999999995 0.312892 0.916167 1.0000\n Rh Rh4 1.0 0.017779999999999813 0.6437430000000001 0.852181 1.0000\n Rh Rh5 1.0 0.6805850000000006 0.941909 0.584875 1.0000\n Rh Rh6 1.0 0.15313800000000005 0.06821800000000003 0.562465 1.0000\n Rh Rh7 1.0 0.0682179999999999 0.15313800000000008 0.062465 1.0000\n Rh Rh8 1.0 0.9419090000000001 0.6805850000000003 0.08487500000000002 1.0000\n Rh Rh9 1.0 0.3555119999999996 0.9872950000000003 0.6481250000000001 1.0000\n Rh Rh10 1.0 0.6437430000000003 0.017779999999999997 0.352181 1.0000\n Rh Rh11 1.0 0.8454390000000002 0.936895 0.437776 1.0000\n Rh Rh12 1.0 0.987295 0.3555120000000001 0.14812500000000003 1.0000\n S S1 1.0 0.9196000000000001 0.29884000000000005 0.913256 1.0000\n S S2 1.0 0.29884000000000016 0.9195999999999999 0.413256 1.0000\n S S3 1.0 0.7514240000000001 0.546454 0.218354 1.0000\n S S4 1.0 0.7019290000000005 0.08280600000000002 0.587023 1.0000\n S S5 1.0 0.08280599999999982 0.7019290000000004 0.087023 1.0000\n S S6 1.0 0.725527 0.1392849999999999 0.8816100000000002 1.0000\n S S7 1.0 0.25060499999999974 0.45437800000000017 0.7824520000000003 1.0000\n S S8 1.0 0.27581499999999987 0.8639950000000003 0.119045 1.0000\n S S9 1.0 0.546454 0.751424 0.718354 1.0000\n S S10 1.0 0.454378 0.250605 0.28245200000000004 1.0000\n S S11 1.0 0.13928499999999994 0.725527 0.38161000000000006 1.0000\n S S12 1.0 0.8639950000000006 0.275815 0.619045 1.0000\n Cl Cl1 1.0 0.17151299999999986 0.22032100000000016 0.567747 1.0000\n Cl Cl2 1.0 0.38240199999999996 0.4441300000000002 0.068473 1.0000\n Cl Cl3 1.0 0.9326340000000002 0.32139000000000023 0.832492 1.0000\n Cl Cl4 1.0 0.5582290000000004 0.618076 0.43364900000000006 1.0000\n Cl Cl5 1.0 0.5306330000000001 0.15262699999999998 0.501628 1.0000\n Cl Cl6 1.0 0.44412999999999997 0.3824019999999999 0.5684730000000001 1.0000\n Cl Cl7 1.0 0.691158 0.8626780000000003 0.159994 1.0000\n Cl Cl8 1.0 0.6864460000000004 0.06295900000000006 0.668022 1.0000\n Cl Cl9 1.0 0.1526270000000001 0.530633 0.0016280000000000005 1.0000\n Cl Cl10 1.0 0.5795120000000001 0.3501540000000001 0.917578 1.0000\n Cl Cl11 1.0 0.6494940000000007 0.425356 0.582505 1.0000\n Cl Cl12 1.0 0.37102699999999983 0.14858800000000003 0.6420610000000001 1.0000\n Cl Cl13 1.0 0.1485879999999999 0.37102700000000016 0.142061 1.0000\n Cl Cl14 1.0 0.33805 0.839996 0.639207 1.0000\n Cl Cl15 1.0 0.220321 0.17151300000000003 0.067747 1.0000\n Cl Cl16 1.0 0.3293439999999996 0.5500710000000002 0.7347960000000002 1.0000\n Cl Cl17 1.0 0.12326099999999998 0.88566 0.31333400000000006 1.0000\n Cl Cl18 1.0 0.9062430000000001 0.151659 0.05697900000000001 1.0000\n Cl Cl19 1.0 0.27688999999999997 0.011660999999999849 0.9787150000000002 1.0000\n Cl Cl20 1.0 0.13389500000000007 0.313049 0.340274 1.0000\n Cl Cl21 1.0 0.8251879999999999 0.7856280000000001 0.43300000000000005 1.0000\n Cl Cl22 1.0 0.5500710000000001 0.32934400000000014 0.234796 1.0000\n Cl Cl23 1.0 0.6180759999999998 0.5582290000000001 0.9336490000000002 1.0000\n Cl Cl24 1.0 0.32139000000000023 0.9326340000000003 0.332492 1.0000\n Cl Cl25 1.0 0.44759699999999997 0.8914299999999997 0.7740960000000002 1.0000\n Cl Cl26 1.0 0.6608900000000004 0.16331400000000001 0.36149 1.0000\n Cl Cl27 1.0 0.8399960000000002 0.33805000000000013 0.139207 1.0000\n Cl Cl28 1.0 0.3501539999999997 0.5795120000000002 0.417578 1.0000\n Cl Cl29 1.0 0.3130490000000001 0.13389499999999993 0.8402740000000001 1.0000\n Cl Cl30 1.0 0.6229580000000002 0.8598090000000003 0.357654 1.0000\n Cl Cl31 1.0 0.450105 0.6720650000000001 0.765643 1.0000\n Cl Cl32 1.0 0.774478 0.670825 0.08409100000000001 1.0000\n Cl Cl33 1.0 0.8506610000000002 0.09611099999999999 0.442217 1.0000\n Cl Cl34 1.0 0.048429999999999855 0.20438399999999998 0.7055090000000002 1.0000\n Cl Cl35 1.0 0.011660999999999836 0.27689 0.4787150000000001 1.0000\n Cl Cl36 1.0 0.0961109999999998 0.8506610000000001 0.942217 1.0000\n Cl Cl37 1.0 0.16331399999999982 0.6608899999999999 0.8614900000000002 1.0000\n Cl Cl38 1.0 0.11866299999999985 0.8760020000000002 0.18691200000000005 1.0000\n Cl Cl39 1.0 0.11645700000000016 0.543948 0.727534 1.0000\n Cl Cl40 1.0 0.6708250000000001 0.774478 0.584091 1.0000\n Cl Cl41 1.0 0.06295899999999982 0.6864460000000002 0.16802200000000006 1.0000\n Cl Cl42 1.0 0.8508080000000008 0.471931 0.9978560000000002 1.0000\n Cl Cl43 1.0 0.8914300000000003 0.4475970000000001 0.27409600000000006 1.0000\n Cl Cl44 1.0 0.8626780000000002 0.691158 0.659994 1.0000\n Cl Cl45 1.0 0.7856280000000002 0.8251880000000004 0.933 1.0000\n Cl Cl46 1.0 0.2247869999999997 0.33300100000000016 0.915979 1.0000\n Cl Cl47 1.0 0.8023790000000001 0.9483059999999999 0.793812 1.0000\n Cl Cl48 1.0 0.9892940000000005 0.7255329999999999 0.522383 1.0000\n Cl Cl49 1.0 0.4719309999999998 0.8508080000000003 0.4978560000000001 1.0000\n Cl Cl50 1.0 0.15165899999999996 0.9062430000000001 0.556979 1.0000\n Cl Cl51 1.0 0.8856600000000001 0.123261 0.813334 1.0000\n Cl Cl52 1.0 0.42535599999999996 0.6494940000000003 0.082505 1.0000\n Cl Cl53 1.0 0.333001 0.224787 0.415979 1.0000\n Cl Cl54 1.0 0.672065 0.450105 0.265643 1.0000\n Cl Cl55 1.0 0.8760019999999997 0.11866300000000018 0.686912 1.0000\n Cl Cl56 1.0 0.948306 0.8023790000000002 0.293812 1.0000\n Cl Cl57 1.0 0.5439480000000002 0.11645700000000007 0.227534 1.0000\n Cl Cl58 1.0 0.8598089999999999 0.6229580000000002 0.857654 1.0000\n Cl Cl59 1.0 0.20438399999999998 0.048430000000000015 0.205509 1.0000\n Cl Cl60 1.0 0.7255329999999997 0.9892940000000003 0.022383000000000004 1.0000\n Ge Ge1 1.0 0.4809124059999998 0.7439863070000002 0.49843311600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5209d7aa-6dc0-40f1-8eb0-1cd521ba305b", "mp_id": "mp-1215706", "action_prompt": "Insert a P atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.32 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnCuW2O8\n_chemical_formula_sum \"Zn1 Cu1 W2 O8\"\n_cell_length_a 4.745246\n_cell_length_b 5.01087319\n_cell_length_c 5.88285058\n_cell_angle_alpha 88.3537652\n_cell_angle_beta 86.01154898000001\n_cell_angle_gamma 87.1501431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.48947999999999986 0.740098 0.321982 1.0000\n Cu Cu1 1.0 0.49904299999999996 0.24576900000000002 0.659048 1.0000\n W W1 1.0 0.997248 0.7564550000000001 0.829195 1.0000\n W W2 1.0 0.003807 0.250907 0.170905 1.0000\n O O1 1.0 0.786144 0.937397 0.111878 1.0000\n O O2 1.0 0.220899 0.07151200000000002 0.8828179999999998 1.0000\n O O3 1.0 0.26586199999999993 0.587885 0.627911 1.0000\n O O4 1.0 0.735011 0.398922 0.385002 1.0000\n O O5 1.0 0.21872899999999998 0.56476 0.105938 1.0000\n O O6 1.0 0.7894139999999998 0.4480680000000001 0.9085729999999999 1.0000\n O O7 1.0 0.744731 0.9164219999999998 0.639006 1.0000\n O O8 1.0 0.24963399999999997 0.081803 0.357745 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnCuW2O8P\n_chemical_formula_sum \"Zn1 Cu1 W2 O8 P1\"\n_cell_length_a 4.745246\n_cell_length_b 5.01087319\n_cell_length_c 5.88285058\n_cell_angle_alpha 88.3537652\n_cell_angle_beta 86.01154898000001\n_cell_angle_gamma 87.1501431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.48947999999999986 0.740098 0.321982 1.0000\n Cu Cu1 1.0 0.49904299999999996 0.24576900000000002 0.659048 1.0000\n W W1 1.0 0.997248 0.7564550000000001 0.829195 1.0000\n W W2 1.0 0.003807 0.250907 0.170905 1.0000\n O O1 1.0 0.786144 0.937397 0.111878 1.0000\n O O2 1.0 0.220899 0.07151200000000002 0.8828179999999998 1.0000\n O O3 1.0 0.26586199999999993 0.587885 0.627911 1.0000\n O O4 1.0 0.735011 0.398922 0.385002 1.0000\n O O5 1.0 0.21872899999999998 0.56476 0.105938 1.0000\n O O6 1.0 0.7894139999999998 0.4480680000000001 0.9085729999999999 1.0000\n O O7 1.0 0.744731 0.9164219999999998 0.639006 1.0000\n O O8 1.0 0.24963399999999997 0.081803 0.357745 1.0000\n P P1 1.0 0.1776779339999999 0.4260373780000001 0.224990566 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62ec9c9f-481d-4f09-9a9c-23359ed35b1b", "mp_id": "mp-771831", "action_prompt": "Insert a Dy atom in the line between atoms at indices 18 and 34, and the inserted atom must be 6.81 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8La4Cl28\n_chemical_formula_sum \"Sr8 La4 Cl28\"\n_cell_length_a 13.353074\n_cell_length_b 7.20691\n_cell_length_c 12.51469174\n_cell_angle_alpha 88.74568879999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.549512 0.30203300000000016 0.22276800000000002 1.0000\n Sr Sr2 1.0 0.857548 0.20827300000000004 0.221108 1.0000\n Sr Sr3 1.0 0.357548 0.791727 0.27889200000000003 1.0000\n Sr Sr4 1.0 0.049512 0.6979670000000002 0.27723200000000003 1.0000\n Sr Sr5 1.0 0.950488 0.30203300000000016 0.7227680000000002 1.0000\n Sr Sr6 1.0 0.642452 0.20827300000000004 0.721108 1.0000\n Sr Sr7 1.0 0.142452 0.791727 0.778892 1.0000\n Sr Sr8 1.0 0.450488 0.6979670000000002 0.7772320000000003 1.0000\n La La1 1.0 0.239057 0.21001 0.029354 1.0000\n La La2 1.0 0.739057 0.7899900000000003 0.4706460000000001 1.0000\n La La3 1.0 0.260943 0.21001 0.529354 1.0000\n La La4 1.0 0.760943 0.7899900000000003 0.970646 1.0000\n Cl Cl1 1.0 0.187709 0.8466540000000004 0.107095 1.0000\n Cl Cl2 1.0 0.41917499999999996 0.042341 0.110286 1.0000\n Cl Cl3 1.0 0.381209 0.496884 0.11851 1.0000\n Cl Cl4 1.0 0.92423 0.8706220000000003 0.108271 1.0000\n Cl Cl5 1.0 0.06065099999999999 0.35602000000000006 0.143775 1.0000\n Cl Cl6 1.0 0.682764 0.004264000000000001 0.139411 1.0000\n Cl Cl7 1.0 0.730461 0.510057 0.135754 1.0000\n Cl Cl8 1.0 0.23046099999999997 0.4899430000000002 0.364246 1.0000\n Cl Cl9 1.0 0.18276400000000004 0.995736 0.360589 1.0000\n Cl Cl10 1.0 0.560651 0.64398 0.3562250000000001 1.0000\n Cl Cl11 1.0 0.42423 0.129378 0.391729 1.0000\n Cl Cl12 1.0 0.881209 0.503116 0.38149 1.0000\n Cl Cl13 1.0 0.919175 0.957659 0.38971400000000017 1.0000\n Cl Cl14 1.0 0.687709 0.153346 0.39290500000000017 1.0000\n Cl Cl15 1.0 0.312291 0.8466540000000004 0.6070950000000002 1.0000\n Cl Cl16 1.0 0.080825 0.042341 0.610286 1.0000\n Cl Cl17 1.0 0.118791 0.496884 0.6185100000000001 1.0000\n Cl Cl18 1.0 0.57577 0.8706220000000003 0.6082710000000001 1.0000\n Cl Cl19 1.0 0.439349 0.35602000000000006 0.6437750000000001 1.0000\n Cl Cl20 1.0 0.817236 0.004263999999999996 0.6394110000000001 1.0000\n Cl Cl21 1.0 0.769539 0.510057 0.6357540000000002 1.0000\n Cl Cl22 1.0 0.269539 0.4899430000000002 0.864246 1.0000\n Cl Cl23 1.0 0.317236 0.995736 0.8605890000000004 1.0000\n Cl Cl24 1.0 0.939349 0.64398 0.8562250000000003 1.0000\n Cl Cl25 1.0 0.07576999999999999 0.12937800000000002 0.8917290000000001 1.0000\n Cl Cl26 1.0 0.618791 0.503116 0.8814900000000001 1.0000\n Cl Cl27 1.0 0.580825 0.957659 0.8897140000000003 1.0000\n Cl Cl28 1.0 0.812291 0.153346 0.8929050000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8La4Cl28Dy\n_chemical_formula_sum \"Sr8 La4 Cl28 Dy1\"\n_cell_length_a 13.353074\n_cell_length_b 7.20691\n_cell_length_c 12.51469174\n_cell_angle_alpha 88.74568879999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.549512 0.30203300000000016 0.22276800000000002 1.0000\n Sr Sr2 1.0 0.857548 0.20827300000000004 0.221108 1.0000\n Sr Sr3 1.0 0.357548 0.791727 0.27889200000000003 1.0000\n Sr Sr4 1.0 0.049512 0.6979670000000002 0.27723200000000003 1.0000\n Sr Sr5 1.0 0.950488 0.30203300000000016 0.7227680000000002 1.0000\n Sr Sr6 1.0 0.642452 0.20827300000000004 0.721108 1.0000\n Sr Sr7 1.0 0.142452 0.791727 0.778892 1.0000\n Sr Sr8 1.0 0.450488 0.6979670000000002 0.7772320000000003 1.0000\n La La1 1.0 0.239057 0.21001 0.029354 1.0000\n La La2 1.0 0.739057 0.7899900000000003 0.4706460000000001 1.0000\n La La3 1.0 0.260943 0.21001 0.529354 1.0000\n La La4 1.0 0.760943 0.7899900000000003 0.970646 1.0000\n Cl Cl1 1.0 0.187709 0.8466540000000004 0.107095 1.0000\n Cl Cl2 1.0 0.41917499999999996 0.042341 0.110286 1.0000\n Cl Cl3 1.0 0.381209 0.496884 0.11851 1.0000\n Cl Cl4 1.0 0.92423 0.8706220000000003 0.108271 1.0000\n Cl Cl5 1.0 0.06065099999999999 0.35602000000000006 0.143775 1.0000\n Cl Cl6 1.0 0.682764 0.004264000000000001 0.139411 1.0000\n Cl Cl7 1.0 0.730461 0.510057 0.135754 1.0000\n Cl Cl8 1.0 0.23046099999999997 0.4899430000000002 0.364246 1.0000\n Cl Cl9 1.0 0.18276400000000004 0.995736 0.360589 1.0000\n Cl Cl10 1.0 0.560651 0.64398 0.3562250000000001 1.0000\n Cl Cl11 1.0 0.42423 0.129378 0.391729 1.0000\n Cl Cl12 1.0 0.881209 0.503116 0.38149 1.0000\n Cl Cl13 1.0 0.919175 0.957659 0.38971400000000017 1.0000\n Cl Cl14 1.0 0.687709 0.153346 0.39290500000000017 1.0000\n Cl Cl15 1.0 0.312291 0.8466540000000004 0.6070950000000002 1.0000\n Cl Cl16 1.0 0.080825 0.042341 0.610286 1.0000\n Cl Cl17 1.0 0.118791 0.496884 0.6185100000000001 1.0000\n Cl Cl18 1.0 0.57577 0.8706220000000003 0.6082710000000001 1.0000\n Cl Cl19 1.0 0.439349 0.35602000000000006 0.6437750000000001 1.0000\n Cl Cl20 1.0 0.817236 0.004263999999999996 0.6394110000000001 1.0000\n Cl Cl21 1.0 0.769539 0.510057 0.6357540000000002 1.0000\n Cl Cl22 1.0 0.269539 0.4899430000000002 0.864246 1.0000\n Cl Cl23 1.0 0.317236 0.995736 0.8605890000000004 1.0000\n Cl Cl24 1.0 0.939349 0.64398 0.8562250000000003 1.0000\n Cl Cl25 1.0 0.07576999999999999 0.12937800000000002 0.8917290000000001 1.0000\n Cl Cl26 1.0 0.618791 0.503116 0.8814900000000001 1.0000\n Cl Cl27 1.0 0.580825 0.957659 0.8897140000000003 1.0000\n Cl Cl28 1.0 0.812291 0.153346 0.8929050000000001 1.0000\n Dy Dy1 1.0 0.48004665 0.804378474 0.5750040100000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "942c7aea-a037-48e5-b793-9d3a2129f8dc", "mp_id": "mp-1233037", "action_prompt": "Insert a I atom in the line between atoms at indices 4 and 10, and the inserted atom must be 5.88 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaTb4Al2Fe2O12\n_chemical_formula_sum \"Ca1 Tb4 Al2 Fe2 O12\"\n_cell_length_a 6.14280864\n_cell_length_b 6.25456642\n_cell_length_c 7.08114982\n_cell_angle_alpha 89.64869534\n_cell_angle_beta 85.5275652\n_cell_angle_gamma 91.98623958\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.35914700000000005 0.304263 0.195744 1.0000\n Tb Tb1 1.0 0.688707 0.636887 0.29723100000000013 1.0000\n Tb Tb2 1.0 0.853682 0.121893 0.2120730000000001 1.0000\n Tb Tb3 1.0 0.542253 0.406831 0.740295 1.0000\n Tb Tb4 1.0 0.9357490000000002 0.943522 0.73932 1.0000\n Al Al1 1.0 0.112001 0.475012 0.5251620000000002 1.0000\n Al Al2 1.0 0.39447699999999997 0.909048 0.9826760000000001 1.0000\n Fe Fe1 1.0 0.005691000000000004 0.535741 0.971939 1.0000\n Fe Fe2 1.0 0.45845 0.990644 0.515735 1.0000\n O O1 1.0 0.48204400000000003 0.955436 0.21569500000000003 1.0000\n O O2 1.0 0.031439999999999996 0.4573999999999999 0.286167 1.0000\n O O3 1.0 0.570078 0.025989 0.784841 1.0000\n O O4 1.0 0.902109 0.5634899999999998 0.6918560000000004 1.0000\n O O5 1.0 0.842794 0.812276 0.035524 1.0000\n O O6 1.0 0.618816 0.303636 0.434791 1.0000\n O O7 1.0 0.17964299999999994 0.20393 0.5790450000000004 1.0000\n O O8 1.0 0.329172 0.629013 0.9506570000000003 1.0000\n O O9 1.0 0.177321 0.10374399999999999 0.98793 1.0000\n O O10 1.0 0.35779200000000005 0.641586 0.528396 1.0000\n O O11 1.0 0.8199350000000001 0.895794 0.454641 1.0000\n O O12 1.0 0.7012 0.369581 0.030998 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaTb4Al2Fe2O12I\n_chemical_formula_sum \"Ca1 Tb4 Al2 Fe2 O12 I1\"\n_cell_length_a 6.14280864\n_cell_length_b 6.25456642\n_cell_length_c 7.08114982\n_cell_angle_alpha 89.64869534\n_cell_angle_beta 85.5275652\n_cell_angle_gamma 91.98623958\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.35914700000000005 0.304263 0.195744 1.0000\n Tb Tb1 1.0 0.688707 0.636887 0.29723100000000013 1.0000\n Tb Tb2 1.0 0.853682 0.121893 0.2120730000000001 1.0000\n Tb Tb3 1.0 0.542253 0.406831 0.740295 1.0000\n Tb Tb4 1.0 0.9357490000000002 0.943522 0.73932 1.0000\n Al Al1 1.0 0.112001 0.475012 0.5251620000000002 1.0000\n Al Al2 1.0 0.39447699999999997 0.909048 0.9826760000000001 1.0000\n Fe Fe1 1.0 0.005691000000000004 0.535741 0.971939 1.0000\n Fe Fe2 1.0 0.45845 0.990644 0.515735 1.0000\n O O1 1.0 0.48204400000000003 0.955436 0.21569500000000003 1.0000\n O O2 1.0 0.031439999999999996 0.4573999999999999 0.286167 1.0000\n O O3 1.0 0.570078 0.025989 0.784841 1.0000\n O O4 1.0 0.902109 0.5634899999999998 0.6918560000000004 1.0000\n O O5 1.0 0.842794 0.812276 0.035524 1.0000\n O O6 1.0 0.618816 0.303636 0.434791 1.0000\n O O7 1.0 0.17964299999999994 0.20393 0.5790450000000004 1.0000\n O O8 1.0 0.329172 0.629013 0.9506570000000003 1.0000\n O O9 1.0 0.177321 0.10374399999999999 0.98793 1.0000\n O O10 1.0 0.35779200000000005 0.641586 0.528396 1.0000\n O O11 1.0 0.8199350000000001 0.895794 0.454641 1.0000\n O O12 1.0 0.7012 0.369581 0.030998 1.0000\n I I1 1.0 0.1996414740000001 0.547818692 0.37045345800000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db6635e4-3ddf-45da-8764-b37870c37f68", "mp_id": "mp-558219", "action_prompt": "Insert a Si atom in the line between atoms at indices 0 and 6, and the inserted atom must be 6.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Li2B6S12\n_chemical_formula_sum \"Sr2 Li2 B6 S12\"\n_cell_length_a 8.73321635\n_cell_length_b 8.73321635\n_cell_length_c 8.07059009\n_cell_angle_alpha 66.73283703\n_cell_angle_beta 66.73283703\n_cell_angle_gamma 60.35373061\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.859854 0.621215 0.025338 1.0000\n Sr Sr2 1.0 0.621215 0.859854 0.525338 1.0000\n Li Li1 1.0 0.509773 0.29404000000000013 0.062381999999999986 1.0000\n Li Li2 1.0 0.2940400000000001 0.509773 0.562382 1.0000\n B B1 1.0 0.9876540000000003 0.970549 0.060946 1.0000\n B B2 1.0 0.239534 0.16131899999999996 0.956714 1.0000\n B B3 1.0 0.161319 0.23953399999999997 0.456714 1.0000\n B B4 1.0 0.3956250000000001 0.755236 0.9725969999999999 1.0000\n B B5 1.0 0.970549 0.987654 0.560946 1.0000\n B B6 1.0 0.7552360000000001 0.395625 0.472597 1.0000\n S S1 1.0 0.5632860000000001 0.595 0.409196 1.0000\n S S2 1.0 0.007399000000000008 0.18335 0.011958 1.0000\n S S3 1.0 0.363277 0.264471 0.420908 1.0000\n S S4 1.0 0.44358699999999995 0.951536 0.928401 1.0000\n S S5 1.0 0.9778930000000003 0.766071 0.604602 1.0000\n S S6 1.0 0.9515360000000002 0.44358699999999995 0.428401 1.0000\n S S7 1.0 0.595 0.563286 0.909196 1.0000\n S S8 1.0 0.264471 0.36327700000000007 0.920908 1.0000\n S S9 1.0 0.17308800000000002 0.746102 0.065468 1.0000\n S S10 1.0 0.746102 0.17308800000000002 0.565468 1.0000\n S S11 1.0 0.18335000000000004 0.007398999999999987 0.511958 1.0000\n S S12 1.0 0.766071 0.9778930000000001 0.104602 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Li2B6S12Si\n_chemical_formula_sum \"Sr2 Li2 B6 S12 Si1\"\n_cell_length_a 8.73321635\n_cell_length_b 8.73321635\n_cell_length_c 8.07059009\n_cell_angle_alpha 66.73283703\n_cell_angle_beta 66.73283703\n_cell_angle_gamma 60.35373061\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.859854 0.621215 0.025338 1.0000\n Sr Sr2 1.0 0.621215 0.859854 0.525338 1.0000\n Li Li1 1.0 0.509773 0.29404000000000013 0.062381999999999986 1.0000\n Li Li2 1.0 0.2940400000000001 0.509773 0.562382 1.0000\n B B1 1.0 0.9876540000000003 0.970549 0.060946 1.0000\n B B2 1.0 0.239534 0.16131899999999996 0.956714 1.0000\n B B3 1.0 0.161319 0.23953399999999997 0.456714 1.0000\n B B4 1.0 0.3956250000000001 0.755236 0.9725969999999999 1.0000\n B B5 1.0 0.970549 0.987654 0.560946 1.0000\n B B6 1.0 0.7552360000000001 0.395625 0.472597 1.0000\n S S1 1.0 0.5632860000000001 0.595 0.409196 1.0000\n S S2 1.0 0.007399000000000008 0.18335 0.011958 1.0000\n S S3 1.0 0.363277 0.264471 0.420908 1.0000\n S S4 1.0 0.44358699999999995 0.951536 0.928401 1.0000\n S S5 1.0 0.9778930000000003 0.766071 0.604602 1.0000\n S S6 1.0 0.9515360000000002 0.44358699999999995 0.428401 1.0000\n S S7 1.0 0.595 0.563286 0.909196 1.0000\n S S8 1.0 0.264471 0.36327700000000007 0.920908 1.0000\n S S9 1.0 0.17308800000000002 0.746102 0.065468 1.0000\n S S10 1.0 0.746102 0.17308800000000002 0.565468 1.0000\n S S11 1.0 0.18335000000000004 0.007398999999999987 0.511958 1.0000\n S S12 1.0 0.766071 0.9778930000000001 0.104602 1.0000\n Si Si1 1.0 0.28984944 0.309763304 0.37734081599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5836afed-7811-4d3f-9326-0ab6f36ac864", "mp_id": "mp-1173973", "action_prompt": "Insert a Ir atom in the line between atoms at indices 14 and 4, and the inserted atom must be 0.98 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Mn2CoO8\n_chemical_formula_sum \"Li5 Mn2 Co1 O8\"\n_cell_length_a 5.13395128\n_cell_length_b 5.8712364699999995\n_cell_length_c 5.87250821\n_cell_angle_alpha 58.22240621999999\n_cell_angle_beta 71.15339071\n_cell_angle_gamma 71.1431964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000010000000001 0.24999799999999994 0.250002 1.0000\n Li Li2 1.0 0.004530000000000015 0.498749 0.998744 1.0000\n Li Li3 1.0 0.9954700000000002 0.0012470000000000452 0.5012599999999999 1.0000\n Li Li4 1.0 0.49999999999999983 0.7499980000000002 0.750003 1.0000\n Li Li5 1.0 0.49999999999999983 0.24999899999999997 0.750002 1.0000\n Mn Mn1 1.0 0.9999980000000003 0.0006500000000001281 0.9994259999999998 1.0000\n Mn Mn2 1.0 2.000000000017622e-06 0.4993520000000001 0.500573 1.0000\n Co Co1 1.0 0.5000000000000003 0.7500000000000001 0.2500009999999999 1.0000\n O O1 1.0 0.7819370000000002 0.3671 0.866875 1.0000\n O O2 1.0 0.24515599999999996 0.6177230000000001 0.592698 1.0000\n O O3 1.0 0.245105 0.09281700000000002 0.117674 1.0000\n O O4 1.0 0.7740969999999999 0.8692900000000001 0.36916599999999994 1.0000\n O O5 1.0 0.21806300000000012 0.13290400000000005 0.6331189999999999 1.0000\n O O6 1.0 0.754894 0.407183 0.382326 1.0000\n O O7 1.0 0.7548430000000002 0.882277 0.9073019999999999 1.0000\n O O8 1.0 0.225904 0.630714 0.130829 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Mn2CoO8Ir\n_chemical_formula_sum \"Li5 Mn2 Co1 O8 Ir1\"\n_cell_length_a 5.13395128\n_cell_length_b 5.8712364699999995\n_cell_length_c 5.87250821\n_cell_angle_alpha 58.22240621999999\n_cell_angle_beta 71.15339071\n_cell_angle_gamma 71.1431964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000010000000001 0.24999799999999994 0.250002 1.0000\n Li Li2 1.0 0.004530000000000015 0.498749 0.998744 1.0000\n Li Li3 1.0 0.9954700000000002 0.0012470000000000452 0.5012599999999999 1.0000\n Li Li4 1.0 0.49999999999999983 0.7499980000000002 0.750003 1.0000\n Li Li5 1.0 0.49999999999999983 0.24999899999999997 0.750002 1.0000\n Mn Mn1 1.0 0.9999980000000003 0.0006500000000001281 0.9994259999999998 1.0000\n Mn Mn2 1.0 2.000000000017622e-06 0.4993520000000001 0.500573 1.0000\n Co Co1 1.0 0.5000000000000003 0.7500000000000001 0.2500009999999999 1.0000\n O O1 1.0 0.7819370000000002 0.3671 0.866875 1.0000\n O O2 1.0 0.24515599999999996 0.6177230000000001 0.592698 1.0000\n O O3 1.0 0.245105 0.09281700000000002 0.117674 1.0000\n O O4 1.0 0.7740969999999999 0.8692900000000001 0.36916599999999994 1.0000\n O O5 1.0 0.21806300000000012 0.13290400000000005 0.6331189999999999 1.0000\n O O6 1.0 0.754894 0.407183 0.382326 1.0000\n O O7 1.0 0.7548430000000002 0.882277 0.9073019999999999 1.0000\n O O8 1.0 0.225904 0.630714 0.130829 1.0000\n Ir Ir1 1.0 0.703619557 0.7551891219999999 0.8756847 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e4aa9a2-6c08-4149-a5dd-a1394ae3d298", "mp_id": "mp-1049235", "action_prompt": "Insert a Dy atom in the line between atoms at indices 11 and 10, and the inserted atom must be 1.17 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ta2Zn2Cr2O12\n_chemical_formula_sum \"La2 Ta2 Zn2 Cr2 O12\"\n_cell_length_a 5.725048\n_cell_length_b 5.422845\n_cell_length_c 10.00285536\n_cell_angle_alpha 58.01628817999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.302618 0.78026 0.247595 1.0000\n La La2 1.0 0.697382 0.7802600000000001 0.747595 1.0000\n Ta Ta1 1.0 0.221733 0.5022299999999997 0.9974620000000001 1.0000\n Ta Ta2 1.0 0.778267 0.5022300000000001 0.497462 1.0000\n Zn Zn1 1.0 0.645937 0.257181 0.250939 1.0000\n Zn Zn2 1.0 0.354063 0.257181 0.750939 1.0000\n Cr Cr1 1.0 0.24230000000000002 0.004615000000000004 0.500755 1.0000\n Cr Cr2 1.0 0.7577 0.004615 0.000755 1.0000\n O O1 1.0 0.746344 0.38077300000000003 0.720506 1.0000\n O O2 1.0 0.051124 0.152052 0.054662 1.0000\n O O3 1.0 0.043679 0.7504949999999999 0.444987 1.0000\n O O4 1.0 0.546549 0.238484 0.065781 1.0000\n O O5 1.0 0.552831 0.859259 0.435523 1.0000\n O O6 1.0 0.29036600000000007 0.574647 0.781792 1.0000\n O O7 1.0 0.253656 0.38077299999999986 0.220506 1.0000\n O O8 1.0 0.948876 0.152052 0.554662 1.0000\n O O9 1.0 0.9563210000000001 0.7504949999999999 0.9449870000000001 1.0000\n O O10 1.0 0.453451 0.23848399999999995 0.565781 1.0000\n O O11 1.0 0.447169 0.859259 0.9355230000000001 1.0000\n O O12 1.0 0.709634 0.574647 0.281792 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ta2Zn2Cr2O12Dy\n_chemical_formula_sum \"La2 Ta2 Zn2 Cr2 O12 Dy1\"\n_cell_length_a 5.725048\n_cell_length_b 5.422845\n_cell_length_c 10.00285536\n_cell_angle_alpha 58.01628817999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.302618 0.78026 0.247595 1.0000\n La La2 1.0 0.697382 0.7802600000000001 0.747595 1.0000\n Ta Ta1 1.0 0.221733 0.5022299999999997 0.9974620000000001 1.0000\n Ta Ta2 1.0 0.778267 0.5022300000000001 0.497462 1.0000\n Zn Zn1 1.0 0.645937 0.257181 0.250939 1.0000\n Zn Zn2 1.0 0.354063 0.257181 0.750939 1.0000\n Cr Cr1 1.0 0.24230000000000002 0.004615000000000004 0.500755 1.0000\n Cr Cr2 1.0 0.7577 0.004615 0.000755 1.0000\n O O1 1.0 0.746344 0.38077300000000003 0.720506 1.0000\n O O2 1.0 0.051124 0.152052 0.054662 1.0000\n O O3 1.0 0.043679 0.7504949999999999 0.444987 1.0000\n O O4 1.0 0.546549 0.238484 0.065781 1.0000\n O O5 1.0 0.552831 0.859259 0.435523 1.0000\n O O6 1.0 0.29036600000000007 0.574647 0.781792 1.0000\n O O7 1.0 0.253656 0.38077299999999986 0.220506 1.0000\n O O8 1.0 0.948876 0.152052 0.554662 1.0000\n O O9 1.0 0.9563210000000001 0.7504949999999999 0.9449870000000001 1.0000\n O O10 1.0 0.453451 0.23848399999999995 0.565781 1.0000\n O O11 1.0 0.447169 0.859259 0.9355230000000001 1.0000\n O O12 1.0 0.709634 0.574647 0.281792 1.0000\n Dy Dy1 1.0 0.45552953 0.33115799100000004 0.134417286 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af314e1f-23bd-4fae-b484-5b974e1d9dc0", "mp_id": "mp-572465", "action_prompt": "Insert a Ts atom in the line between atoms at indices 28 and 18, and the inserted atom must be 0.39 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24\n_chemical_formula_sum \"Cr4 Cu4 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24Ts\n_chemical_formula_sum \"Cr4 Cu4 P8 S24 Ts1\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n Ts Ts1 1.0 0.215721936 0.5964048240000001 0.36909806 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34095f4e-0e55-4c4b-a8b5-3e4893339354", "mp_id": "mp-1188256", "action_prompt": "Insert a Fr atom in the line between atoms at indices 0 and 7, and the inserted atom must be 3.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ni4Se12\n_chemical_formula_sum \"U4 Ni4 Se12\"\n_cell_length_a 6.255074\n_cell_length_b 7.38731\n_cell_length_c 8.8402\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.433506 0.869119 0.25 1.0000\n U U2 1.0 0.066494 0.36911900000000014 0.25 1.0000\n U U3 1.0 0.566494 0.13088100000000003 0.75 1.0000\n U U4 1.0 0.933506 0.630881 0.75 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.649301 0.538452 0.25 1.0000\n Se Se2 1.0 0.850699 0.038452 0.25 1.0000\n Se Se3 1.0 0.3506989999999999 0.4615480000000002 0.75 1.0000\n Se Se4 1.0 0.149301 0.9615480000000003 0.75 1.0000\n Se Se5 1.0 0.665926 0.827937 0.551272 1.0000\n Se Se6 1.0 0.834074 0.327937 0.948728 1.0000\n Se Se7 1.0 0.334074 0.172063 0.051272 1.0000\n Se Se8 1.0 0.165926 0.672063 0.448728 1.0000\n Se Se9 1.0 0.334074 0.172063 0.448728 1.0000\n Se Se10 1.0 0.165926 0.672063 0.051272 1.0000\n Se Se11 1.0 0.665926 0.827937 0.948728 1.0000\n Se Se12 1.0 0.834074 0.327937 0.551272 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ni4Se12Fr\n_chemical_formula_sum \"U4 Ni4 Se12 Fr1\"\n_cell_length_a 6.255074\n_cell_length_b 7.38731\n_cell_length_c 8.8402\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.433506 0.869119 0.25 1.0000\n U U2 1.0 0.066494 0.36911900000000014 0.25 1.0000\n U U3 1.0 0.566494 0.13088100000000003 0.75 1.0000\n U U4 1.0 0.933506 0.630881 0.75 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.649301 0.538452 0.25 1.0000\n Se Se2 1.0 0.850699 0.038452 0.25 1.0000\n Se Se3 1.0 0.3506989999999999 0.4615480000000002 0.75 1.0000\n Se Se4 1.0 0.149301 0.9615480000000003 0.75 1.0000\n Se Se5 1.0 0.665926 0.827937 0.551272 1.0000\n Se Se6 1.0 0.834074 0.327937 0.948728 1.0000\n Se Se7 1.0 0.334074 0.172063 0.051272 1.0000\n Se Se8 1.0 0.165926 0.672063 0.448728 1.0000\n Se Se9 1.0 0.334074 0.172063 0.448728 1.0000\n Se Se10 1.0 0.165926 0.672063 0.051272 1.0000\n Se Se11 1.0 0.665926 0.827937 0.948728 1.0000\n Se Se12 1.0 0.834074 0.327937 0.551272 1.0000\n Fr Fr1 1.0 0.25360101 0.508434615 0.14625 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5dcdf224-f8a2-4c75-b582-4153b9411069", "mp_id": "mp-1201935", "action_prompt": "Insert a Ar atom in the line between atoms at indices 3 and 43, and the inserted atom must be 1.05 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8P8H16O28\n_chemical_formula_sum \"K8 P8 H16 O28\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8P8H16O28Ar\n_chemical_formula_sum \"K8 P8 H16 O28 Ar1\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n Ar Ar1 1.0 0.28715613700000003 0.5258326270000001 0.514220048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7eaeb602-5c26-476c-b761-f513fd559510", "mp_id": "mp-8762", "action_prompt": "Insert a O atom in the line between atoms at indices 18 and 5, and the inserted atom must be 1.30 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8S8O4\n_chemical_formula_sum \"Er8 S8 O4\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8S8O5\n_chemical_formula_sum \"Er8 S8 O5\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n O O5 1.0 0.54672438232 0.16514322496000006 0.49388740136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1ce6668-f0fa-4e7b-a5ca-b79697700bf4", "mp_id": "mp-1195020", "action_prompt": "Insert a Sm atom in the line between atoms at indices 38 and 10, and the inserted atom must be 1.91 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24Sm\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24 Sm1\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n Sm Sm1 1.0 0.3937034540000001 0.8426068510000003 0.7618053389999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b20e5381-b108-47b2-94ca-a9a81be1e7c3", "mp_id": "mp-756349", "action_prompt": "Insert a At atom in the line between atoms at indices 12 and 4, and the inserted atom must be 1.14 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn3CuP4O16\n_chemical_formula_sum \"Mn3 Cu1 P4 O16\"\n_cell_length_a 6.009187\n_cell_length_b 4.904914\n_cell_length_c 9.82965348\n_cell_angle_alpha 89.21079258\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.435258 0.785542 1.0000\n Mn Mn2 1.0 0.49999999999999983 0.558221 0.214063 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.933899 0.716834 1.0000\n Cu Cu1 1.0 0.0 0.093243 0.289975 1.0000\n P P1 1.0 0.49999999999999983 0.079888 0.399352 1.0000\n P P2 1.0 0.49999999999999983 0.412346 0.9015060000000001 1.0000\n P P3 1.0 0.0 0.579368 0.101045 1.0000\n P P4 1.0 0.0 0.923197 0.5992940000000001 1.0000\n O O1 1.0 0.49999999999999983 0.145294 0.551775 1.0000\n O O2 1.0 0.302179 0.23250000000000004 0.326676 1.0000\n O O3 1.0 0.697821 0.23250000000000004 0.326676 1.0000\n O O4 1.0 0.0 0.233095 0.620114 1.0000\n O O5 1.0 0.0 0.264174 0.11805000000000002 1.0000\n O O6 1.0 0.299891 0.271975 0.829218 1.0000\n O O7 1.0 0.7001089999999999 0.271975 0.829218 1.0000\n O O8 1.0 0.49999999999999983 0.341642 0.054203000000000015 1.0000\n O O9 1.0 0.0 0.645545 0.947011 1.0000\n O O10 1.0 0.796848 0.715681 0.16994300000000007 1.0000\n O O11 1.0 0.20315199999999997 0.715681 0.16994300000000007 1.0000\n O O12 1.0 0.49999999999999983 0.724692 0.883278 1.0000\n O O13 1.0 0.49999999999999983 0.771924 0.37837400000000004 1.0000\n O O14 1.0 0.800777 0.774814 0.67126 1.0000\n O O15 1.0 0.19922299999999996 0.774814 0.67126 1.0000\n O O16 1.0 0.0 0.8682780000000001 0.44538900000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn3CuP4O16At\n_chemical_formula_sum \"Mn3 Cu1 P4 O16 At1\"\n_cell_length_a 6.009187\n_cell_length_b 4.904914\n_cell_length_c 9.82965348\n_cell_angle_alpha 89.21079258\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.435258 0.785542 1.0000\n Mn Mn2 1.0 0.49999999999999983 0.558221 0.214063 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.933899 0.716834 1.0000\n Cu Cu1 1.0 0.0 0.093243 0.289975 1.0000\n P P1 1.0 0.49999999999999983 0.079888 0.399352 1.0000\n P P2 1.0 0.49999999999999983 0.412346 0.9015060000000001 1.0000\n P P3 1.0 0.0 0.579368 0.101045 1.0000\n P P4 1.0 0.0 0.923197 0.5992940000000001 1.0000\n O O1 1.0 0.49999999999999983 0.145294 0.551775 1.0000\n O O2 1.0 0.302179 0.23250000000000004 0.326676 1.0000\n O O3 1.0 0.697821 0.23250000000000004 0.326676 1.0000\n O O4 1.0 0.0 0.233095 0.620114 1.0000\n O O5 1.0 0.0 0.264174 0.11805000000000002 1.0000\n O O6 1.0 0.299891 0.271975 0.829218 1.0000\n O O7 1.0 0.7001089999999999 0.271975 0.829218 1.0000\n O O8 1.0 0.49999999999999983 0.341642 0.054203000000000015 1.0000\n O O9 1.0 0.0 0.645545 0.947011 1.0000\n O O10 1.0 0.796848 0.715681 0.16994300000000007 1.0000\n O O11 1.0 0.20315199999999997 0.715681 0.16994300000000007 1.0000\n O O12 1.0 0.49999999999999983 0.724692 0.883278 1.0000\n O O13 1.0 0.49999999999999983 0.771924 0.37837400000000004 1.0000\n O O14 1.0 0.800777 0.774814 0.67126 1.0000\n O O15 1.0 0.19922299999999996 0.774814 0.67126 1.0000\n O O16 1.0 0.0 0.8682780000000001 0.44538900000000003 1.0000\n At At1 1.0 0.13649999999999995 0.213863922 0.194845446 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cc6787a-8bde-4111-84ed-19c8c60737df", "mp_id": "mp-1328951", "action_prompt": "Insert a Ti atom in the line between atoms at indices 44 and 14, and the inserted atom must be 1.07 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8Mn4Zn4O32\n_chemical_formula_sum \"Ta8 Mn4 Zn4 O32\"\n_cell_length_a 5.0959081\n_cell_length_b 5.74841374\n_cell_length_c 19.66740339\n_cell_angle_alpha 90.00850828\n_cell_angle_beta 83.7842863\n_cell_angle_gamma 90.00567482000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7165690000000001 0.17397999999999997 0.11769200000000002 1.0000\n Ta Ta2 1.0 0.7166360000000005 0.673889 0.617694 1.0000\n Ta Ta3 1.0 0.787923 0.674518 0.382609 1.0000\n Ta Ta4 1.0 0.787876 0.17455199999999996 0.882605 1.0000\n Ta Ta5 1.0 0.27871800000000013 0.324516 0.38156 1.0000\n Ta Ta6 1.0 0.278677 0.8245209999999997 0.881564 1.0000\n Ta Ta7 1.0 0.22573400000000002 0.8240559999999998 0.11871700000000002 1.0000\n Ta Ta8 1.0 0.225772 0.32403999999999994 0.618724 1.0000\n Mn Mn1 1.0 0.752372 0.14493699999999998 0.500146 1.0000\n Mn Mn2 1.0 0.25228800000000007 0.8548789999999998 0.500148 1.0000\n Mn Mn3 1.0 0.752289 0.6449019999999999 0.000146 1.0000\n Mn Mn4 1.0 0.25222100000000003 0.354879 0.000147 1.0000\n Zn Zn1 1.0 0.8570110000000001 0.158562 0.272675 1.0000\n Zn Zn2 1.0 0.8569810000000001 0.658598 0.772685 1.0000\n Zn Zn3 1.0 0.647332 0.658366 0.227734 1.0000\n Zn Zn4 1.0 0.6473299999999998 0.158306 0.7277380000000001 1.0000\n O O1 1.0 0.06871400000000001 0.132273 0.059191 1.0000\n O O2 1.0 0.068685 0.6322119999999999 0.5592 1.0000\n O O3 1.0 0.436039 0.632421 0.44095800000000007 1.0000\n O O4 1.0 0.4358600000000001 0.132463 0.940932 1.0000\n O O5 1.0 0.927792 0.37027299999999996 0.441698 1.0000\n O O6 1.0 0.927717 0.870287 0.941716 1.0000\n O O7 1.0 0.5772700000000001 0.8701599999999998 0.058771 1.0000\n O O8 1.0 0.5771999999999999 0.370276 0.558712 1.0000\n O O9 1.0 0.558384 0.390711 0.05282800000000001 1.0000\n O O10 1.0 0.558505 0.8906659999999997 0.552872 1.0000\n O O11 1.0 0.946698 0.8908399999999997 0.447368 1.0000\n O O12 1.0 0.9465920000000001 0.390837 0.9473810000000001 1.0000\n O O13 1.0 0.449132 0.107165 0.447605 1.0000\n O O14 1.0 0.44911299999999993 0.607189 0.9475840000000001 1.0000\n O O15 1.0 0.05502200000000001 0.60682 0.052651 1.0000\n O O16 1.0 0.05510099999999999 0.10680699999999997 0.552619 1.0000\n O O17 1.0 0.378088 0.09495 0.16157200000000002 1.0000\n O O18 1.0 0.37808299999999995 0.594802 0.6615710000000001 1.0000\n O O19 1.0 0.125448 0.594254 0.338414 1.0000\n O O20 1.0 0.12539199999999995 0.094282 0.8384050000000001 1.0000\n O O21 1.0 0.331596 0.6263459999999998 0.181973 1.0000\n O O22 1.0 0.331593 0.12634 0.681965 1.0000\n O O23 1.0 0.1721820000000001 0.126919 0.318436 1.0000\n O O24 1.0 0.17212999999999998 0.6268949999999999 0.8184220000000001 1.0000\n O O25 1.0 0.694183 0.858211 0.308991 1.0000\n O O26 1.0 0.694158 0.3582719999999999 0.808985 1.0000\n O O27 1.0 0.8100130000000002 0.35730799999999996 0.191467 1.0000\n O O28 1.0 0.8101 0.85725 0.691455 1.0000\n O O29 1.0 0.8742019999999999 0.897137 0.166421 1.0000\n O O30 1.0 0.874195 0.39696399999999993 0.666449 1.0000\n O O31 1.0 0.6303220000000002 0.397851 0.333944 1.0000\n O O32 1.0 0.630328 0.897837 0.833933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8Mn4Zn4O32Ti\n_chemical_formula_sum \"Ta8 Mn4 Zn4 O32 Ti1\"\n_cell_length_a 5.0959081\n_cell_length_b 5.74841374\n_cell_length_c 19.66740339\n_cell_angle_alpha 90.00850828\n_cell_angle_beta 83.7842863\n_cell_angle_gamma 90.00567482000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7165690000000001 0.17397999999999997 0.11769200000000002 1.0000\n Ta Ta2 1.0 0.7166360000000005 0.673889 0.617694 1.0000\n Ta Ta3 1.0 0.787923 0.674518 0.382609 1.0000\n Ta Ta4 1.0 0.787876 0.17455199999999996 0.882605 1.0000\n Ta Ta5 1.0 0.27871800000000013 0.324516 0.38156 1.0000\n Ta Ta6 1.0 0.278677 0.8245209999999997 0.881564 1.0000\n Ta Ta7 1.0 0.22573400000000002 0.8240559999999998 0.11871700000000002 1.0000\n Ta Ta8 1.0 0.225772 0.32403999999999994 0.618724 1.0000\n Mn Mn1 1.0 0.752372 0.14493699999999998 0.500146 1.0000\n Mn Mn2 1.0 0.25228800000000007 0.8548789999999998 0.500148 1.0000\n Mn Mn3 1.0 0.752289 0.6449019999999999 0.000146 1.0000\n Mn Mn4 1.0 0.25222100000000003 0.354879 0.000147 1.0000\n Zn Zn1 1.0 0.8570110000000001 0.158562 0.272675 1.0000\n Zn Zn2 1.0 0.8569810000000001 0.658598 0.772685 1.0000\n Zn Zn3 1.0 0.647332 0.658366 0.227734 1.0000\n Zn Zn4 1.0 0.6473299999999998 0.158306 0.7277380000000001 1.0000\n O O1 1.0 0.06871400000000001 0.132273 0.059191 1.0000\n O O2 1.0 0.068685 0.6322119999999999 0.5592 1.0000\n O O3 1.0 0.436039 0.632421 0.44095800000000007 1.0000\n O O4 1.0 0.4358600000000001 0.132463 0.940932 1.0000\n O O5 1.0 0.927792 0.37027299999999996 0.441698 1.0000\n O O6 1.0 0.927717 0.870287 0.941716 1.0000\n O O7 1.0 0.5772700000000001 0.8701599999999998 0.058771 1.0000\n O O8 1.0 0.5771999999999999 0.370276 0.558712 1.0000\n O O9 1.0 0.558384 0.390711 0.05282800000000001 1.0000\n O O10 1.0 0.558505 0.8906659999999997 0.552872 1.0000\n O O11 1.0 0.946698 0.8908399999999997 0.447368 1.0000\n O O12 1.0 0.9465920000000001 0.390837 0.9473810000000001 1.0000\n O O13 1.0 0.449132 0.107165 0.447605 1.0000\n O O14 1.0 0.44911299999999993 0.607189 0.9475840000000001 1.0000\n O O15 1.0 0.05502200000000001 0.60682 0.052651 1.0000\n O O16 1.0 0.05510099999999999 0.10680699999999997 0.552619 1.0000\n O O17 1.0 0.378088 0.09495 0.16157200000000002 1.0000\n O O18 1.0 0.37808299999999995 0.594802 0.6615710000000001 1.0000\n O O19 1.0 0.125448 0.594254 0.338414 1.0000\n O O20 1.0 0.12539199999999995 0.094282 0.8384050000000001 1.0000\n O O21 1.0 0.331596 0.6263459999999998 0.181973 1.0000\n O O22 1.0 0.331593 0.12634 0.681965 1.0000\n O O23 1.0 0.1721820000000001 0.126919 0.318436 1.0000\n O O24 1.0 0.17212999999999998 0.6268949999999999 0.8184220000000001 1.0000\n O O25 1.0 0.694183 0.858211 0.308991 1.0000\n O O26 1.0 0.694158 0.3582719999999999 0.808985 1.0000\n O O27 1.0 0.8100130000000002 0.35730799999999996 0.191467 1.0000\n O O28 1.0 0.8101 0.85725 0.691455 1.0000\n O O29 1.0 0.8742019999999999 0.897137 0.166421 1.0000\n O O30 1.0 0.874195 0.39696399999999993 0.666449 1.0000\n O O31 1.0 0.6303220000000002 0.397851 0.333944 1.0000\n O O32 1.0 0.630328 0.897837 0.833933 1.0000\n Ti Ti1 1.0 0.75781769 0.7746474769999999 0.197874569 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "555804c3-7b80-411b-b343-bdbf689d34a5", "mp_id": "mp-1245786", "action_prompt": "Insert a Lu atom in the line between atoms at indices 3 and 11, and the inserted atom must be 4.18 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural In12Ga8N16\n_chemical_formula_sum \"In12 Ga8 N16\"\n_cell_length_a 6.338033\n_cell_length_b 10.699933\n_cell_length_c 8.523877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8292579999999998 0.16649199999999997 0.379595 1.0000\n In In2 1.0 0.6707419999999997 0.833508 0.379595 1.0000\n In In3 1.0 0.8292579999999998 0.333508 0.12040500000000001 1.0000\n In In4 1.0 0.6707419999999997 0.6664919999999999 0.12040500000000001 1.0000\n In In5 1.0 0.17074199999999998 0.833508 0.6204050000000002 1.0000\n In In6 1.0 0.329258 0.16649199999999997 0.6204050000000002 1.0000\n In In7 1.0 0.17074199999999998 0.6664919999999999 0.879595 1.0000\n In In8 1.0 0.329258 0.333508 0.879595 1.0000\n In In9 1.0 0.75 0.4999999999999998 0.431006 1.0000\n In In10 1.0 0.75 0.0 0.068994 1.0000\n In In11 1.0 0.25 0.4999999999999998 0.5689940000000001 1.0000\n In In12 1.0 0.25 0.0 0.931006 1.0000\n Ga Ga1 1.0 0.75 0.4999999999999998 0.779157 1.0000\n Ga Ga2 1.0 0.75 0.0 0.7208430000000001 1.0000\n Ga Ga3 1.0 0.25 0.4999999999999998 0.2208430000000001 1.0000\n Ga Ga4 1.0 0.25 0.0 0.279157 1.0000\n Ga Ga5 1.0 0.8382419999999998 0.24999999999999994 0.7500000000000003 1.0000\n Ga Ga6 1.0 0.6617579999999997 0.7499999999999999 0.7500000000000003 1.0000\n Ga Ga7 1.0 0.16175799999999999 0.7499999999999999 0.25 1.0000\n Ga Ga8 1.0 0.338242 0.24999999999999994 0.25 1.0000\n N N1 1.0 0.9353509999999999 0.404382 0.631284 1.0000\n N N2 1.0 0.564649 0.595618 0.631284 1.0000\n N N3 1.0 0.9353509999999999 0.095618 0.8687160000000003 1.0000\n N N4 1.0 0.564649 0.9043819999999998 0.8687160000000003 1.0000\n N N5 1.0 0.064649 0.595618 0.368716 1.0000\n N N6 1.0 0.4353509999999999 0.404382 0.368716 1.0000\n N N7 1.0 0.064649 0.9043819999999998 0.131284 1.0000\n N N8 1.0 0.4353509999999999 0.095618 0.131284 1.0000\n N N9 1.0 0.672216 0.353333 0.900082 1.0000\n N N10 1.0 0.8277839999999999 0.646667 0.900082 1.0000\n N N11 1.0 0.672216 0.146667 0.5999180000000001 1.0000\n N N12 1.0 0.8277839999999999 0.853333 0.5999180000000001 1.0000\n N N13 1.0 0.327784 0.646667 0.099918 1.0000\n N N14 1.0 0.172216 0.353333 0.099918 1.0000\n N N15 1.0 0.327784 0.853333 0.40008200000000005 1.0000\n N N16 1.0 0.172216 0.146667 0.40008200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural In12Ga8N16Lu\n_chemical_formula_sum \"In12 Ga8 N16 Lu1\"\n_cell_length_a 6.338033\n_cell_length_b 10.699933\n_cell_length_c 8.523877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8292579999999998 0.16649199999999997 0.379595 1.0000\n In In2 1.0 0.6707419999999997 0.833508 0.379595 1.0000\n In In3 1.0 0.8292579999999998 0.333508 0.12040500000000001 1.0000\n In In4 1.0 0.6707419999999997 0.6664919999999999 0.12040500000000001 1.0000\n In In5 1.0 0.17074199999999998 0.833508 0.6204050000000002 1.0000\n In In6 1.0 0.329258 0.16649199999999997 0.6204050000000002 1.0000\n In In7 1.0 0.17074199999999998 0.6664919999999999 0.879595 1.0000\n In In8 1.0 0.329258 0.333508 0.879595 1.0000\n In In9 1.0 0.75 0.4999999999999998 0.431006 1.0000\n In In10 1.0 0.75 0.0 0.068994 1.0000\n In In11 1.0 0.25 0.4999999999999998 0.5689940000000001 1.0000\n In In12 1.0 0.25 0.0 0.931006 1.0000\n Ga Ga1 1.0 0.75 0.4999999999999998 0.779157 1.0000\n Ga Ga2 1.0 0.75 0.0 0.7208430000000001 1.0000\n Ga Ga3 1.0 0.25 0.4999999999999998 0.2208430000000001 1.0000\n Ga Ga4 1.0 0.25 0.0 0.279157 1.0000\n Ga Ga5 1.0 0.8382419999999998 0.24999999999999994 0.7500000000000003 1.0000\n Ga Ga6 1.0 0.6617579999999997 0.7499999999999999 0.7500000000000003 1.0000\n Ga Ga7 1.0 0.16175799999999999 0.7499999999999999 0.25 1.0000\n Ga Ga8 1.0 0.338242 0.24999999999999994 0.25 1.0000\n N N1 1.0 0.9353509999999999 0.404382 0.631284 1.0000\n N N2 1.0 0.564649 0.595618 0.631284 1.0000\n N N3 1.0 0.9353509999999999 0.095618 0.8687160000000003 1.0000\n N N4 1.0 0.564649 0.9043819999999998 0.8687160000000003 1.0000\n N N5 1.0 0.064649 0.595618 0.368716 1.0000\n N N6 1.0 0.4353509999999999 0.404382 0.368716 1.0000\n N N7 1.0 0.064649 0.9043819999999998 0.131284 1.0000\n N N8 1.0 0.4353509999999999 0.095618 0.131284 1.0000\n N N9 1.0 0.672216 0.353333 0.900082 1.0000\n N N10 1.0 0.8277839999999999 0.646667 0.900082 1.0000\n N N11 1.0 0.672216 0.146667 0.5999180000000001 1.0000\n N N12 1.0 0.8277839999999999 0.853333 0.5999180000000001 1.0000\n N N13 1.0 0.327784 0.646667 0.099918 1.0000\n N N14 1.0 0.172216 0.353333 0.099918 1.0000\n N N15 1.0 0.327784 0.853333 0.40008200000000005 1.0000\n N N16 1.0 0.172216 0.146667 0.40008200000000005 1.0000\n Lu Lu1 1.0 0.49950000599999983 0.3952297559999999 0.450319607 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c41a4361-7eaf-4de0-a73d-dc17578d8551", "mp_id": "mp-753939", "action_prompt": "Insert a Sr atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.17 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Sn4P4O16\n_chemical_formula_sum \"Li4 Sn4 P4 O16\"\n_cell_length_a 4.868779\n_cell_length_b 7.169465\n_cell_length_c 10.870271\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4709460000000001 0.744259 0.241483 1.0000\n Li Li2 1.0 0.529054 0.2442590000000001 0.258517 1.0000\n Li Li3 1.0 0.029054 0.255741 0.741483 1.0000\n Li Li4 1.0 0.970946 0.755741 0.758517 1.0000\n Sn Sn1 1.0 0.9453680000000001 0.005015 0.04121 1.0000\n Sn Sn2 1.0 0.054632 0.5050150000000002 0.45879 1.0000\n Sn Sn3 1.0 0.554632 0.9949850000000002 0.54121 1.0000\n Sn Sn4 1.0 0.44536800000000004 0.494985 0.95879 1.0000\n P P1 1.0 0.874304 0.51197 0.167435 1.0000\n P P2 1.0 0.125696 0.011970000000000005 0.332565 1.0000\n P P3 1.0 0.625696 0.4880300000000002 0.667435 1.0000\n P P4 1.0 0.3743040000000001 0.9880300000000002 0.832565 1.0000\n O O1 1.0 0.7457340000000001 0.6814030000000003 0.09524900000000001 1.0000\n O O2 1.0 0.7671390000000002 0.334751 0.096394 1.0000\n O O3 1.0 0.187219 0.5224970000000001 0.179942 1.0000\n O O4 1.0 0.26791300000000007 0.007790000000000003 0.20190200000000003 1.0000\n O O5 1.0 0.732087 0.50779 0.298098 1.0000\n O O6 1.0 0.812781 0.022497 0.320058 1.0000\n O O7 1.0 0.232861 0.834751 0.4036060000000001 1.0000\n O O8 1.0 0.254266 0.1814030000000001 0.4047510000000001 1.0000\n O O9 1.0 0.754266 0.318597 0.595249 1.0000\n O O10 1.0 0.732861 0.665249 0.596394 1.0000\n O O11 1.0 0.312781 0.477503 0.679942 1.0000\n O O12 1.0 0.232087 0.9922100000000004 0.701902 1.0000\n O O13 1.0 0.7679130000000001 0.49221 0.798098 1.0000\n O O14 1.0 0.6872190000000001 0.977503 0.820058 1.0000\n O O15 1.0 0.267139 0.165249 0.903606 1.0000\n O O16 1.0 0.245734 0.8185970000000004 0.9047509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Sn4P4O16Sr\n_chemical_formula_sum \"Li4 Sn4 P4 O16 Sr1\"\n_cell_length_a 4.868779\n_cell_length_b 7.169465\n_cell_length_c 10.870271\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4709460000000001 0.744259 0.241483 1.0000\n Li Li2 1.0 0.529054 0.2442590000000001 0.258517 1.0000\n Li Li3 1.0 0.029054 0.255741 0.741483 1.0000\n Li Li4 1.0 0.970946 0.755741 0.758517 1.0000\n Sn Sn1 1.0 0.9453680000000001 0.005015 0.04121 1.0000\n Sn Sn2 1.0 0.054632 0.5050150000000002 0.45879 1.0000\n Sn Sn3 1.0 0.554632 0.9949850000000002 0.54121 1.0000\n Sn Sn4 1.0 0.44536800000000004 0.494985 0.95879 1.0000\n P P1 1.0 0.874304 0.51197 0.167435 1.0000\n P P2 1.0 0.125696 0.011970000000000005 0.332565 1.0000\n P P3 1.0 0.625696 0.4880300000000002 0.667435 1.0000\n P P4 1.0 0.3743040000000001 0.9880300000000002 0.832565 1.0000\n O O1 1.0 0.7457340000000001 0.6814030000000003 0.09524900000000001 1.0000\n O O2 1.0 0.7671390000000002 0.334751 0.096394 1.0000\n O O3 1.0 0.187219 0.5224970000000001 0.179942 1.0000\n O O4 1.0 0.26791300000000007 0.007790000000000003 0.20190200000000003 1.0000\n O O5 1.0 0.732087 0.50779 0.298098 1.0000\n O O6 1.0 0.812781 0.022497 0.320058 1.0000\n O O7 1.0 0.232861 0.834751 0.4036060000000001 1.0000\n O O8 1.0 0.254266 0.1814030000000001 0.4047510000000001 1.0000\n O O9 1.0 0.754266 0.318597 0.595249 1.0000\n O O10 1.0 0.732861 0.665249 0.596394 1.0000\n O O11 1.0 0.312781 0.477503 0.679942 1.0000\n O O12 1.0 0.232087 0.9922100000000004 0.701902 1.0000\n O O13 1.0 0.7679130000000001 0.49221 0.798098 1.0000\n O O14 1.0 0.6872190000000001 0.977503 0.820058 1.0000\n O O15 1.0 0.267139 0.165249 0.903606 1.0000\n O O16 1.0 0.245734 0.8185970000000004 0.9047509999999999 1.0000\n Sr Sr1 1.0 0.3949405760000001 0.660233904 0.32748299999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bffc7e10-a250-4369-8731-810330770175", "mp_id": "mp-752419", "action_prompt": "Insert a Ir atom in the line between atoms at indices 1 and 23, and the inserted atom must be 0.60 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca4I16\n_chemical_formula_sum \"Sr4 Ca4 I16\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca4I16Ir\n_chemical_formula_sum \"Sr4 Ca4 I16 Ir1\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n Ir Ir1 1.0 0.32368105799999997 0.9492680370000001 0.6953656050000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56b27a3c-cb94-405d-8ff9-22ec33aa2df9", "mp_id": "mp-1026593", "action_prompt": "Insert a Dy atom in the line between atoms at indices 2 and 8, and the inserted atom must be 3.65 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14W\n_chemical_formula_sum \"Cs1 Mg14 W1\"\n_cell_length_a 6.45874453\n_cell_length_b 6.458744000000001\n_cell_length_c 10.66315161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000273999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17706944000000002 0.83853422 0.125 1.0000\n Mg Mg2 1.0 0.15602050999999995 0.82800975 0.625 1.0000\n Mg Mg3 1.0 0.6614657799999999 0.32293056 0.125 1.0000\n Mg Mg4 1.0 0.67199025 0.34397949 0.625 1.0000\n Mg Mg5 1.0 0.6614657799999999 0.83853422 0.125 1.0000\n Mg Mg6 1.0 0.67199025 0.82800975 0.625 1.0000\n Mg Mg7 1.0 0.33224893999999994 0.16775106 0.40711963 1.0000\n Mg Mg8 1.0 0.33224893999999994 0.16775106 0.8428803700000002 1.0000\n Mg Mg9 1.0 0.33224893999999994 0.66449888 0.40711963 1.0000\n Mg Mg10 1.0 0.33224893999999994 0.66449888 0.8428803700000002 1.0000\n Mg Mg11 1.0 0.8355011199999998 0.16775106 0.40711963 1.0000\n Mg Mg12 1.0 0.8355011199999998 0.16775106 0.8428803700000002 1.0000\n Mg Mg13 1.0 0.8333329999999998 0.666667 0.36655008 1.0000\n Mg Mg14 1.0 0.8333329999999998 0.666667 0.88344992 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14WDy\n_chemical_formula_sum \"Cs1 Mg14 W1 Dy1\"\n_cell_length_a 6.45874453\n_cell_length_b 6.458744000000001\n_cell_length_c 10.66315161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000273999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17706944000000002 0.83853422 0.125 1.0000\n Mg Mg2 1.0 0.15602050999999995 0.82800975 0.625 1.0000\n Mg Mg3 1.0 0.6614657799999999 0.32293056 0.125 1.0000\n Mg Mg4 1.0 0.67199025 0.34397949 0.625 1.0000\n Mg Mg5 1.0 0.6614657799999999 0.83853422 0.125 1.0000\n Mg Mg6 1.0 0.67199025 0.82800975 0.625 1.0000\n Mg Mg7 1.0 0.33224893999999994 0.16775106 0.40711963 1.0000\n Mg Mg8 1.0 0.33224893999999994 0.16775106 0.8428803700000002 1.0000\n Mg Mg9 1.0 0.33224893999999994 0.66449888 0.40711963 1.0000\n Mg Mg10 1.0 0.33224893999999994 0.66449888 0.8428803700000002 1.0000\n Mg Mg11 1.0 0.8355011199999998 0.16775106 0.40711963 1.0000\n Mg Mg12 1.0 0.8355011199999998 0.16775106 0.8428803700000002 1.0000\n Mg Mg13 1.0 0.8333329999999998 0.666667 0.36655008 1.0000\n Mg Mg14 1.0 0.8333329999999998 0.666667 0.88344992 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n Dy Dy1 1.0 0.27391732967000004 0.38629668639000003 0.77076196753 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ec3aa9c-33ff-4558-9e72-ca7e24a9c40a", "mp_id": "mp-2753", "action_prompt": "Insert a Re atom in the line between atoms at indices 17 and 8, and the inserted atom must be 2.57 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl16S12\n_chemical_formula_sum \"Tl16 S12\"\n_cell_length_a 7.94340004\n_cell_length_b 8.0359841\n_cell_length_c 13.09186851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.42541076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32075302 0.45801532 0.7696023599999998 1.0000\n Tl Tl2 1.0 0.6792469799999998 0.04198468 0.26960236 1.0000\n Tl Tl3 1.0 0.67924698 0.54198468 0.23039763999999993 1.0000\n Tl Tl4 1.0 0.32075302 0.95801532 0.7303976399999998 1.0000\n Tl Tl5 1.0 0.8478646899999996 0.58188914 0.8056672999999996 1.0000\n Tl Tl6 1.0 0.15213530999999997 0.91811086 0.30566729999999986 1.0000\n Tl Tl7 1.0 0.15213531 0.41811086 0.1943327 1.0000\n Tl Tl8 1.0 0.8478646899999996 0.08188914 0.6943326999999999 1.0000\n Tl Tl9 1.0 0.8952360799999998 0.7153913899999996 0.55005337 1.0000\n Tl Tl10 1.0 0.1047639199999999 0.7846086099999997 0.05005336999999998 1.0000\n Tl Tl11 1.0 0.10476391999999998 0.28460861 0.4499466299999999 1.0000\n Tl Tl12 1.0 0.8952360799999999 0.21539139 0.9499466299999997 1.0000\n Tl Tl13 1.0 0.54801584 0.27938808 0.5019760899999999 1.0000\n Tl Tl14 1.0 0.45198415999999997 0.22061192 0.00197609 1.0000\n Tl Tl15 1.0 0.4519841600000001 0.72061192 0.49802391 1.0000\n Tl Tl16 1.0 0.54801584 0.77938808 0.9980239099999997 1.0000\n S S1 1.0 0.0711131699999999 0.9306919199999997 0.8513422699999996 1.0000\n S S2 1.0 0.9288868299999997 0.56930808 0.35134227 1.0000\n S S3 1.0 0.9288868299999997 0.06930808 0.14865772999999996 1.0000\n S S4 1.0 0.07111317 0.43069192 0.64865773 1.0000\n S S5 1.0 0.52909862 0.7556405599999997 0.7437847799999999 1.0000\n S S6 1.0 0.4709013799999999 0.7443594399999997 0.24378478 1.0000\n S S7 1.0 0.47090138 0.24435944 0.25621522 1.0000\n S S8 1.0 0.52909862 0.25564056 0.7562152199999996 1.0000\n S S9 1.0 0.23577704000000002 0.46340853 0.9586154299999997 1.0000\n S S10 1.0 0.7642229599999997 0.03659146999999998 0.4586154299999999 1.0000\n S S11 1.0 0.7642229599999997 0.53659147 0.041384569999999996 1.0000\n S S12 1.0 0.2357770399999999 0.9634085299999997 0.54138457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl16S12Re\n_chemical_formula_sum \"Tl16 S12 Re1\"\n_cell_length_a 7.94340004\n_cell_length_b 8.0359841\n_cell_length_c 13.09186851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.42541076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32075302 0.45801532 0.7696023599999998 1.0000\n Tl Tl2 1.0 0.6792469799999998 0.04198468 0.26960236 1.0000\n Tl Tl3 1.0 0.67924698 0.54198468 0.23039763999999993 1.0000\n Tl Tl4 1.0 0.32075302 0.95801532 0.7303976399999998 1.0000\n Tl Tl5 1.0 0.8478646899999996 0.58188914 0.8056672999999996 1.0000\n Tl Tl6 1.0 0.15213530999999997 0.91811086 0.30566729999999986 1.0000\n Tl Tl7 1.0 0.15213531 0.41811086 0.1943327 1.0000\n Tl Tl8 1.0 0.8478646899999996 0.08188914 0.6943326999999999 1.0000\n Tl Tl9 1.0 0.8952360799999998 0.7153913899999996 0.55005337 1.0000\n Tl Tl10 1.0 0.1047639199999999 0.7846086099999997 0.05005336999999998 1.0000\n Tl Tl11 1.0 0.10476391999999998 0.28460861 0.4499466299999999 1.0000\n Tl Tl12 1.0 0.8952360799999999 0.21539139 0.9499466299999997 1.0000\n Tl Tl13 1.0 0.54801584 0.27938808 0.5019760899999999 1.0000\n Tl Tl14 1.0 0.45198415999999997 0.22061192 0.00197609 1.0000\n Tl Tl15 1.0 0.4519841600000001 0.72061192 0.49802391 1.0000\n Tl Tl16 1.0 0.54801584 0.77938808 0.9980239099999997 1.0000\n S S1 1.0 0.0711131699999999 0.9306919199999997 0.8513422699999996 1.0000\n S S2 1.0 0.9288868299999997 0.56930808 0.35134227 1.0000\n S S3 1.0 0.9288868299999997 0.06930808 0.14865772999999996 1.0000\n S S4 1.0 0.07111317 0.43069192 0.64865773 1.0000\n S S5 1.0 0.52909862 0.7556405599999997 0.7437847799999999 1.0000\n S S6 1.0 0.4709013799999999 0.7443594399999997 0.24378478 1.0000\n S S7 1.0 0.47090138 0.24435944 0.25621522 1.0000\n S S8 1.0 0.52909862 0.25564056 0.7562152199999996 1.0000\n S S9 1.0 0.23577704000000002 0.46340853 0.9586154299999997 1.0000\n S S10 1.0 0.7642229599999997 0.03659146999999998 0.4586154299999999 1.0000\n S S11 1.0 0.7642229599999997 0.53659147 0.041384569999999996 1.0000\n S S12 1.0 0.2357770399999999 0.9634085299999997 0.54138457 1.0000\n Re Re1 1.0 0.8989713132499999 0.6991761425899996 0.5279964379 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6b99ec32-bbc8-4f6b-8e7f-8dc1df88d4de", "mp_id": "mp-1201334", "action_prompt": "Insert a Gd atom in the line between atoms at indices 24 and 0, and the inserted atom must be 0.97 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12Gd\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12 Gd1\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n Gd Gd1 1.0 0.437151549 0.7116241099999999 0.316732935 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "271d38a4-8f50-46d6-a00b-064b630f8f5c", "mp_id": "mp-1246366", "action_prompt": "Insert a Rn atom in the line between atoms at indices 8 and 0, and the inserted atom must be 0.93 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Cr2Ag2S8\n_chemical_formula_sum \"Zr2 Cr2 Ag2 S8\"\n_cell_length_a 7.14491313\n_cell_length_b 6.122022969999999\n_cell_length_c 6.56542107\n_cell_angle_alpha 92.21634455\n_cell_angle_beta 89.99909616\n_cell_angle_gamma 90.00027732999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.7647109999999997 0.500014 0.4999970000000001 1.0000\n Zr Zr2 1.0 0.4836369999999998 1.0000000000000858e-05 0.499995 1.0000\n Cr Cr1 1.0 0.24770199999999992 0.499999 0.500012 1.0000\n Cr Cr2 1.0 0.002044 0.999975 0.499989 1.0000\n Ag Ag1 1.0 0.006358 9.999999999955522e-07 0.999996 1.0000\n Ag Ag2 1.0 0.4934319999999998 0.999993 0.999996 1.0000\n S S1 1.0 0.015286999999999997 0.31597300000000006 0.286648 1.0000\n S S2 1.0 0.490967 0.337602 0.280052 1.0000\n S S3 1.0 0.23607099999999998 0.813171 0.282058 1.0000\n S S4 1.0 0.7587399999999996 0.8362140000000001 0.277742 1.0000\n S S5 1.0 0.2360649999999999 0.18682 0.71796 1.0000\n S S6 1.0 0.7587369999999997 0.163802 0.722255 1.0000\n S S7 1.0 0.4909589999999998 0.662407 0.7199410000000002 1.0000\n S S8 1.0 0.015287999999999994 0.684019 0.713358 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Cr2Ag2S8Rn\n_chemical_formula_sum \"Zr2 Cr2 Ag2 S8 Rn1\"\n_cell_length_a 7.14491313\n_cell_length_b 6.122022969999999\n_cell_length_c 6.56542107\n_cell_angle_alpha 92.21634455\n_cell_angle_beta 89.99909616\n_cell_angle_gamma 90.00027732999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.7647109999999997 0.500014 0.4999970000000001 1.0000\n Zr Zr2 1.0 0.4836369999999998 1.0000000000000858e-05 0.499995 1.0000\n Cr Cr1 1.0 0.24770199999999992 0.499999 0.500012 1.0000\n Cr Cr2 1.0 0.002044 0.999975 0.499989 1.0000\n Ag Ag1 1.0 0.006358 9.999999999955522e-07 0.999996 1.0000\n Ag Ag2 1.0 0.4934319999999998 0.999993 0.999996 1.0000\n S S1 1.0 0.015286999999999997 0.31597300000000006 0.286648 1.0000\n S S2 1.0 0.490967 0.337602 0.280052 1.0000\n S S3 1.0 0.23607099999999998 0.813171 0.282058 1.0000\n S S4 1.0 0.7587399999999996 0.8362140000000001 0.277742 1.0000\n S S5 1.0 0.2360649999999999 0.18682 0.71796 1.0000\n S S6 1.0 0.7587369999999997 0.163802 0.722255 1.0000\n S S7 1.0 0.4909589999999998 0.662407 0.7199410000000002 1.0000\n S S8 1.0 0.015287999999999994 0.684019 0.713358 1.0000\n Rn Rn1 1.0 0.3460281199999999 0.748034344 0.327389312 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "112ce37f-2be1-429d-a2cb-826d6da511de", "mp_id": "mp-756744", "action_prompt": "Insert a Tm atom in the line between atoms at indices 35 and 1, and the inserted atom must be 3.73 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co6B6O18\n_chemical_formula_sum \"Li6 Co6 B6 O18\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co6B6O18Tm\n_chemical_formula_sum \"Li6 Co6 B6 O18 Tm1\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n Tm Tm1 1.0 0.500178072 0.696232408 0.44155024000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08abdccf-75fe-41ac-93a1-77a629701374", "mp_id": "mp-1233814", "action_prompt": "Insert a U atom in the line between atoms at indices 26 and 27, and the inserted atom must be 3.93 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCr8P4O20\n_chemical_formula_sum \"Mg1 Cr8 P4 O20\"\n_cell_length_a 7.93919664\n_cell_length_b 6.62347725\n_cell_length_c 7.59254375\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.64773219\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7593874899999997 0.25 0.09847681 1.0000\n Cr Cr1 1.0 0.01848134 0.98639549 0.9979223299999996 1.0000\n Cr Cr2 1.0 0.01848134 0.51360451 0.9979223299999996 1.0000\n Cr Cr3 1.0 0.1680260899999999 0.25 0.72723048 1.0000\n Cr Cr4 1.0 0.33840338999999986 0.7499999999999998 0.22239843999999998 1.0000\n Cr Cr5 1.0 0.4781616699999998 0.99261751 0.51217605 1.0000\n Cr Cr6 1.0 0.4781616699999998 0.50738249 0.51217605 1.0000\n Cr Cr7 1.0 0.6500622599999997 0.25 0.7638752399999996 1.0000\n Cr Cr8 1.0 0.81974868 0.7499999999999998 0.29376272999999986 1.0000\n P P1 1.0 0.10509516999999996 0.7499999999999998 0.62388249 1.0000\n P P2 1.0 0.36414732 0.25 0.1422555899999999 1.0000\n P P3 1.0 0.6062495 0.7499999999999998 0.88206793 1.0000\n P P4 1.0 0.9078485299999997 0.25 0.38772344 1.0000\n O O1 1.0 0.07110942 0.25 0.49034778 1.0000\n O O2 1.0 0.10945099999999996 0.7499999999999998 0.12516685 1.0000\n O O3 1.0 0.12868068 0.93994753 0.7490191499999996 1.0000\n O O4 1.0 0.12868068 0.56005247 0.7490191499999996 1.0000\n O O5 1.0 0.22199825999999992 0.25 0.00041732999999999983 1.0000\n O O6 1.0 0.25306048 0.7499999999999998 0.49188317 1.0000\n O O7 1.0 0.35127627999999983 0.06026602 0.26216342 1.0000\n O O8 1.0 0.35127627999999983 0.43973397999999997 0.26216342 1.0000\n O O9 1.0 0.40491728 0.25 0.64103647 1.0000\n O O10 1.0 0.44180129999999984 0.7499999999999998 0.9863224999999997 1.0000\n O O11 1.0 0.53249026 0.25 0.04567545 1.0000\n O O12 1.0 0.55906682 0.7499999999999998 0.3710106899999998 1.0000\n O O13 1.0 0.6143146299999996 0.56266202 0.75646461 1.0000\n O O14 1.0 0.6143146299999996 0.93733798 0.75646461 1.0000\n O O15 1.0 0.74119794 0.25 0.48639818999999984 1.0000\n O O16 1.0 0.76166966 0.7499999999999998 0.01180174 1.0000\n O O17 1.0 0.8983748999999996 0.06720985 0.25036308 1.0000\n O O18 1.0 0.8983748999999996 0.43279015 0.25036308 1.0000\n O O19 1.0 0.8987597299999996 0.25 0.8871732099999997 1.0000\n O O20 1.0 0.9319303999999997 0.7499999999999998 0.53719517 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCr8P4O20U\n_chemical_formula_sum \"Mg1 Cr8 P4 O20 U1\"\n_cell_length_a 7.93919664\n_cell_length_b 6.62347725\n_cell_length_c 7.59254375\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.64773219\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7593874899999997 0.25 0.09847681 1.0000\n Cr Cr1 1.0 0.01848134 0.98639549 0.9979223299999996 1.0000\n Cr Cr2 1.0 0.01848134 0.51360451 0.9979223299999996 1.0000\n Cr Cr3 1.0 0.1680260899999999 0.25 0.72723048 1.0000\n Cr Cr4 1.0 0.33840338999999986 0.7499999999999998 0.22239843999999998 1.0000\n Cr Cr5 1.0 0.4781616699999998 0.99261751 0.51217605 1.0000\n Cr Cr6 1.0 0.4781616699999998 0.50738249 0.51217605 1.0000\n Cr Cr7 1.0 0.6500622599999997 0.25 0.7638752399999996 1.0000\n Cr Cr8 1.0 0.81974868 0.7499999999999998 0.29376272999999986 1.0000\n P P1 1.0 0.10509516999999996 0.7499999999999998 0.62388249 1.0000\n P P2 1.0 0.36414732 0.25 0.1422555899999999 1.0000\n P P3 1.0 0.6062495 0.7499999999999998 0.88206793 1.0000\n P P4 1.0 0.9078485299999997 0.25 0.38772344 1.0000\n O O1 1.0 0.07110942 0.25 0.49034778 1.0000\n O O2 1.0 0.10945099999999996 0.7499999999999998 0.12516685 1.0000\n O O3 1.0 0.12868068 0.93994753 0.7490191499999996 1.0000\n O O4 1.0 0.12868068 0.56005247 0.7490191499999996 1.0000\n O O5 1.0 0.22199825999999992 0.25 0.00041732999999999983 1.0000\n O O6 1.0 0.25306048 0.7499999999999998 0.49188317 1.0000\n O O7 1.0 0.35127627999999983 0.06026602 0.26216342 1.0000\n O O8 1.0 0.35127627999999983 0.43973397999999997 0.26216342 1.0000\n O O9 1.0 0.40491728 0.25 0.64103647 1.0000\n O O10 1.0 0.44180129999999984 0.7499999999999998 0.9863224999999997 1.0000\n O O11 1.0 0.53249026 0.25 0.04567545 1.0000\n O O12 1.0 0.55906682 0.7499999999999998 0.3710106899999998 1.0000\n O O13 1.0 0.6143146299999996 0.56266202 0.75646461 1.0000\n O O14 1.0 0.6143146299999996 0.93733798 0.75646461 1.0000\n O O15 1.0 0.74119794 0.25 0.48639818999999984 1.0000\n O O16 1.0 0.76166966 0.7499999999999998 0.01180174 1.0000\n O O17 1.0 0.8983748999999996 0.06720985 0.25036308 1.0000\n O O18 1.0 0.8983748999999996 0.43279015 0.25036308 1.0000\n O O19 1.0 0.8987597299999996 0.25 0.8871732099999997 1.0000\n O O20 1.0 0.9319303999999997 0.7499999999999998 0.53719517 1.0000\n U U1 1.0 0.71214166201 0.40740039742000006 0.5482434001799998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab8d29b8-13c9-4f0a-9653-9456fcdf1634", "mp_id": "mp-6955", "action_prompt": "Insert a Cl atom in the line between atoms at indices 14 and 12, and the inserted atom must be 1.35 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ge4N4O4\n_chemical_formula_sum \"K4 Ge4 N4 O4\"\n_cell_length_a 5.291175\n_cell_length_b 5.81047\n_cell_length_c 8.19225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.022935 0.043959 0.638861 1.0000\n K K2 1.0 0.522935 0.456041 0.638861 1.0000\n K K3 1.0 0.522935 0.9560409999999999 0.361139 1.0000\n K K4 1.0 0.022935 0.543959 0.361139 1.0000\n Ge Ge1 1.0 0.993554 0.090193 0.09471799999999996 1.0000\n Ge Ge2 1.0 0.493554 0.909807 0.905282 1.0000\n Ge Ge3 1.0 0.493554 0.409807 0.09471799999999996 1.0000\n Ge Ge4 1.0 0.993554 0.590193 0.905282 1.0000\n N N1 1.0 0.648257 0.626755 0.9576019999999996 1.0000\n N N2 1.0 0.148257 0.373245 0.042397999999999984 1.0000\n N N3 1.0 0.148257 0.873245 0.9576019999999996 1.0000\n N N4 1.0 0.648257 0.126755 0.042397999999999984 1.0000\n O O1 1.0 0.527253 0.972621 0.696673 1.0000\n O O2 1.0 0.527253 0.472621 0.303327 1.0000\n O O3 1.0 0.027253000000000003 0.527379 0.696673 1.0000\n O O4 1.0 0.027253000000000003 0.027378999999999997 0.303327 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ge4N4O4Cl\n_chemical_formula_sum \"K4 Ge4 N4 O4 Cl1\"\n_cell_length_a 5.291175\n_cell_length_b 5.81047\n_cell_length_c 8.19225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.022935 0.043959 0.638861 1.0000\n K K2 1.0 0.522935 0.456041 0.638861 1.0000\n K K3 1.0 0.522935 0.9560409999999999 0.361139 1.0000\n K K4 1.0 0.022935 0.543959 0.361139 1.0000\n Ge Ge1 1.0 0.993554 0.090193 0.09471799999999996 1.0000\n Ge Ge2 1.0 0.493554 0.909807 0.905282 1.0000\n Ge Ge3 1.0 0.493554 0.409807 0.09471799999999996 1.0000\n Ge Ge4 1.0 0.993554 0.590193 0.905282 1.0000\n N N1 1.0 0.648257 0.626755 0.9576019999999996 1.0000\n N N2 1.0 0.148257 0.373245 0.042397999999999984 1.0000\n N N3 1.0 0.148257 0.873245 0.9576019999999996 1.0000\n N N4 1.0 0.648257 0.126755 0.042397999999999984 1.0000\n O O1 1.0 0.527253 0.972621 0.696673 1.0000\n O O2 1.0 0.527253 0.472621 0.303327 1.0000\n O O3 1.0 0.027253000000000003 0.527379 0.696673 1.0000\n O O4 1.0 0.027253000000000003 0.027378999999999997 0.303327 1.0000\n Cl Cl1 1.0 0.209253 0.689447088 0.696673 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6b6e7733-eb46-4859-9d4e-c1f338663792", "mp_id": "mp-1046251", "action_prompt": "Insert a C atom in the line between atoms at indices 17 and 5, and the inserted atom must be 2.37 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16\n_chemical_formula_sum \"Ta4 Zn4 W2 O16\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16C\n_chemical_formula_sum \"Ta4 Zn4 W2 O16 C1\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n C C1 1.0 0.57927657 0.50397796 0.71890164 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab3198db-b9db-44b9-8bca-525a41e0088c", "mp_id": "mp-1229067", "action_prompt": "Insert a Al atom in the line between atoms at indices 20 and 44, and the inserted atom must be 2.75 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Y5Cu15O32\n_chemical_formula_sum \"Ba10 Y5 Cu15 O32\"\n_cell_length_a 5.517439\n_cell_length_b 13.252585109999998\n_cell_length_c 14.017815380000002\n_cell_angle_alpha 114.07744676\n_cell_angle_beta 100.45847076\n_cell_angle_gamma 90.37252548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.744325 0.1914310000000001 0.973516 1.0000\n Ba Ba2 1.0 0.9471300000000002 0.19052200000000002 0.3742480000000002 1.0000\n Ba Ba3 1.0 0.129092 0.19037299999999996 0.778075 1.0000\n Ba Ba4 1.0 0.33216500000000004 0.19117499999999998 0.17960200000000004 1.0000\n Ba Ba5 1.0 0.5395060000000002 0.19776100000000008 0.5790730000000001 1.0000\n Ba Ba6 1.0 0.8709080000000002 0.809627 0.22192500000000004 1.0000\n Ba Ba7 1.0 0.052869999999999986 0.809478 0.625752 1.0000\n Ba Ba8 1.0 0.255675 0.808569 0.026484000000000004 1.0000\n Ba Ba9 1.0 0.4604940000000001 0.8022389999999999 0.42092700000000005 1.0000\n Ba Ba10 1.0 0.6678350000000002 0.808825 0.820398 1.0000\n Y Y1 1.0 0.7998440000000002 0.500197 0.10027800000000002 1.0000\n Y Y2 1.0 0.399882 0.49864 0.299358 1.0000\n Y Y3 1.0 3.144073683418715e-17 0.4999999999999999 0.49999999999999994 1.0000\n Y Y4 1.0 0.6001180000000002 0.50136 0.7006420000000001 1.0000\n Y Y5 1.0 0.20015600000000003 0.499803 0.8997220000000001 1.0000\n Cu Cu1 1.0 0.6706300000000004 0.3627010000000001 0.8448980000000004 1.0000\n Cu Cu2 1.0 0.274016 0.362113 0.045238 1.0000\n Cu Cu3 1.0 0.870703 0.36203299999999994 0.24422100000000005 1.0000\n Cu Cu4 1.0 0.474402 0.362614 0.445369 1.0000\n Cu Cu5 1.0 0.07244600000000015 0.3624540000000001 0.6450110000000002 1.0000\n Cu Cu6 1.0 0.725984 0.637887 0.9547620000000002 1.0000\n Cu Cu7 1.0 0.32937000000000005 0.637299 0.155102 1.0000\n Cu Cu8 1.0 0.9275540000000002 0.637546 0.354989 1.0000\n Cu Cu9 1.0 0.5255980000000001 0.637386 0.5546310000000001 1.0000\n Cu Cu10 1.0 0.12929700000000002 0.637967 0.7557790000000001 1.0000\n Cu Cu11 1.0 0.6098380000000001 0.999963 0.703133 1.0000\n Cu Cu12 1.0 0.189689 4.6000000000040834e-05 0.896447 1.0000\n Cu Cu13 1.0 0.8103110000000001 0.999954 0.103553 1.0000\n Cu Cu14 1.0 0.390162 3.7000000000005893e-05 0.296867 1.0000\n Cu Cu15 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.975529 0.37751 0.951022 1.0000\n O O2 1.0 0.575977 0.380266 0.151908 1.0000\n O O3 1.0 0.17484600000000008 0.37686499999999995 0.35078900000000013 1.0000\n O O4 1.0 0.776792 0.380069 0.55244 1.0000\n O O5 1.0 0.3755560000000001 0.37929299999999994 0.751412 1.0000\n O O6 1.0 0.024471000000000007 0.62249 0.04897800000000001 1.0000\n O O7 1.0 0.624444 0.6207069999999998 0.24858800000000003 1.0000\n O O8 1.0 0.22320800000000007 0.619931 0.4475600000000001 1.0000\n O O9 1.0 0.8251540000000002 0.623135 0.649211 1.0000\n O O10 1.0 0.4240230000000001 0.6197340000000001 0.8480920000000001 1.0000\n O O11 1.0 0.47590300000000024 0.380894 0.9522220000000001 1.0000\n O O12 1.0 0.07648600000000001 0.380767 0.15229500000000004 1.0000\n O O13 1.0 0.676266 0.380922 0.352426 1.0000\n O O14 1.0 0.27664200000000005 0.38097400000000003 0.5521170000000001 1.0000\n O O15 1.0 0.875499 0.380978 0.752753 1.0000\n O O16 1.0 0.524097 0.619106 0.047778 1.0000\n O O17 1.0 0.124501 0.619022 0.247247 1.0000\n O O18 1.0 0.723358 0.619026 0.44788300000000003 1.0000\n O O19 1.0 0.32373400000000024 0.619078 0.6475740000000002 1.0000\n O O20 1.0 0.9235140000000002 0.6192329999999999 0.847705 1.0000\n O O21 1.0 0.6025200000000002 0.15072500000000005 0.7522910000000002 1.0000\n O O22 1.0 0.25666800000000023 0.15082000000000015 0.9687580000000003 1.0000\n O O23 1.0 0.803611 0.15072199999999997 0.151864 1.0000\n O O24 1.0 0.45786800000000005 0.15082000000000004 0.3683420000000001 1.0000\n O O25 1.0 0.029944 0.14985 0.559911 1.0000\n O O26 1.0 0.743332 0.84918 0.031242000000000002 1.0000\n O O27 1.0 0.39748 0.849275 0.247709 1.0000\n O O28 1.0 0.9700560000000007 0.85015 0.4400890000000001 1.0000\n O O29 1.0 0.5421320000000001 0.84918 0.631658 1.0000\n O O30 1.0 0.196389 0.849278 0.848136 1.0000\n O O31 1.0 0.899756 0.9999659999999999 0.799898 1.0000\n O O32 1.0 0.100244 3.4000000000005414e-05 0.200102 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Y5Cu15O32Al\n_chemical_formula_sum \"Ba10 Y5 Cu15 O32 Al1\"\n_cell_length_a 5.517439\n_cell_length_b 13.252585109999998\n_cell_length_c 14.017815380000002\n_cell_angle_alpha 114.07744676\n_cell_angle_beta 100.45847076\n_cell_angle_gamma 90.37252548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.744325 0.1914310000000001 0.973516 1.0000\n Ba Ba2 1.0 0.9471300000000002 0.19052200000000002 0.3742480000000002 1.0000\n Ba Ba3 1.0 0.129092 0.19037299999999996 0.778075 1.0000\n Ba Ba4 1.0 0.33216500000000004 0.19117499999999998 0.17960200000000004 1.0000\n Ba Ba5 1.0 0.5395060000000002 0.19776100000000008 0.5790730000000001 1.0000\n Ba Ba6 1.0 0.8709080000000002 0.809627 0.22192500000000004 1.0000\n Ba Ba7 1.0 0.052869999999999986 0.809478 0.625752 1.0000\n Ba Ba8 1.0 0.255675 0.808569 0.026484000000000004 1.0000\n Ba Ba9 1.0 0.4604940000000001 0.8022389999999999 0.42092700000000005 1.0000\n Ba Ba10 1.0 0.6678350000000002 0.808825 0.820398 1.0000\n Y Y1 1.0 0.7998440000000002 0.500197 0.10027800000000002 1.0000\n Y Y2 1.0 0.399882 0.49864 0.299358 1.0000\n Y Y3 1.0 3.144073683418715e-17 0.4999999999999999 0.49999999999999994 1.0000\n Y Y4 1.0 0.6001180000000002 0.50136 0.7006420000000001 1.0000\n Y Y5 1.0 0.20015600000000003 0.499803 0.8997220000000001 1.0000\n Cu Cu1 1.0 0.6706300000000004 0.3627010000000001 0.8448980000000004 1.0000\n Cu Cu2 1.0 0.274016 0.362113 0.045238 1.0000\n Cu Cu3 1.0 0.870703 0.36203299999999994 0.24422100000000005 1.0000\n Cu Cu4 1.0 0.474402 0.362614 0.445369 1.0000\n Cu Cu5 1.0 0.07244600000000015 0.3624540000000001 0.6450110000000002 1.0000\n Cu Cu6 1.0 0.725984 0.637887 0.9547620000000002 1.0000\n Cu Cu7 1.0 0.32937000000000005 0.637299 0.155102 1.0000\n Cu Cu8 1.0 0.9275540000000002 0.637546 0.354989 1.0000\n Cu Cu9 1.0 0.5255980000000001 0.637386 0.5546310000000001 1.0000\n Cu Cu10 1.0 0.12929700000000002 0.637967 0.7557790000000001 1.0000\n Cu Cu11 1.0 0.6098380000000001 0.999963 0.703133 1.0000\n Cu Cu12 1.0 0.189689 4.6000000000040834e-05 0.896447 1.0000\n Cu Cu13 1.0 0.8103110000000001 0.999954 0.103553 1.0000\n Cu Cu14 1.0 0.390162 3.7000000000005893e-05 0.296867 1.0000\n Cu Cu15 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.975529 0.37751 0.951022 1.0000\n O O2 1.0 0.575977 0.380266 0.151908 1.0000\n O O3 1.0 0.17484600000000008 0.37686499999999995 0.35078900000000013 1.0000\n O O4 1.0 0.776792 0.380069 0.55244 1.0000\n O O5 1.0 0.3755560000000001 0.37929299999999994 0.751412 1.0000\n O O6 1.0 0.024471000000000007 0.62249 0.04897800000000001 1.0000\n O O7 1.0 0.624444 0.6207069999999998 0.24858800000000003 1.0000\n O O8 1.0 0.22320800000000007 0.619931 0.4475600000000001 1.0000\n O O9 1.0 0.8251540000000002 0.623135 0.649211 1.0000\n O O10 1.0 0.4240230000000001 0.6197340000000001 0.8480920000000001 1.0000\n O O11 1.0 0.47590300000000024 0.380894 0.9522220000000001 1.0000\n O O12 1.0 0.07648600000000001 0.380767 0.15229500000000004 1.0000\n O O13 1.0 0.676266 0.380922 0.352426 1.0000\n O O14 1.0 0.27664200000000005 0.38097400000000003 0.5521170000000001 1.0000\n O O15 1.0 0.875499 0.380978 0.752753 1.0000\n O O16 1.0 0.524097 0.619106 0.047778 1.0000\n O O17 1.0 0.124501 0.619022 0.247247 1.0000\n O O18 1.0 0.723358 0.619026 0.44788300000000003 1.0000\n O O19 1.0 0.32373400000000024 0.619078 0.6475740000000002 1.0000\n O O20 1.0 0.9235140000000002 0.6192329999999999 0.847705 1.0000\n O O21 1.0 0.6025200000000002 0.15072500000000005 0.7522910000000002 1.0000\n O O22 1.0 0.25666800000000023 0.15082000000000015 0.9687580000000003 1.0000\n O O23 1.0 0.803611 0.15072199999999997 0.151864 1.0000\n O O24 1.0 0.45786800000000005 0.15082000000000004 0.3683420000000001 1.0000\n O O25 1.0 0.029944 0.14985 0.559911 1.0000\n O O26 1.0 0.743332 0.84918 0.031242000000000002 1.0000\n O O27 1.0 0.39748 0.849275 0.247709 1.0000\n O O28 1.0 0.9700560000000007 0.85015 0.4400890000000001 1.0000\n O O29 1.0 0.5421320000000001 0.84918 0.631658 1.0000\n O O30 1.0 0.196389 0.849278 0.848136 1.0000\n O O31 1.0 0.899756 0.9999659999999999 0.799898 1.0000\n O O32 1.0 0.100244 3.4000000000005414e-05 0.200102 1.0000\n Al Al1 1.0 0.83871831 0.44417761399999994 0.802447214 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b32131bc-e92b-48a2-9021-84ff7ead431f", "mp_id": "mp-1275723", "action_prompt": "Insert a Na atom in the line between atoms at indices 28 and 16, and the inserted atom must be 0.33 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn2Co6O16\n_chemical_formula_sum \"Li6 Mn2 Co6 O16\"\n_cell_length_a 5.83741423\n_cell_length_b 10.38384092\n_cell_length_c 5.83229939\n_cell_angle_alpha 90.40334955\n_cell_angle_beta 61.76185674\n_cell_angle_gamma 107.79446285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.501724 0.24958700000000003 0.749829 1.0000\n Li Li2 1.0 0.49829299999999993 0.750408 0.250115 1.0000\n Li Li3 1.0 0.001067999999999938 0.2507950000000001 0.751059 1.0000\n Li Li4 1.0 0.9989589999999995 0.749204 0.24889499999999998 1.0000\n Li Li5 1.0 0.999034 0.249698 0.250476 1.0000\n Li Li6 1.0 0.0009440000000000281 0.750302 0.749526 1.0000\n Mn Mn1 1.0 0.9999739999999999 0.00012200000000000324 0.999969 1.0000\n Mn Mn2 1.0 0.999818 0.4998750000000001 0.500142 1.0000\n Co Co1 1.0 0.500145 0.49999800000000005 0.500026 1.0000\n Co Co2 1.0 0.00019900000000011366 0.500023 0.999987 1.0000\n Co Co3 1.0 0.49989999999999996 0.9999970000000001 0.500046 1.0000\n Co Co4 1.0 0.4997989999999998 0.9999560000000001 0.999952 1.0000\n Co Co5 1.0 0.9998820000000002 0.999973 0.499948 1.0000\n Co Co6 1.0 0.500111 0.49996900000000005 2.4e-05 1.0000\n O O1 1.0 0.733795 0.110832 0.622083 1.0000\n O O2 1.0 0.7341399999999999 0.610711 0.12251400000000001 1.0000\n O O3 1.0 0.26621800000000007 0.38931800000000005 0.877456 1.0000\n O O4 1.0 0.266068 0.8891290000000001 0.377882 1.0000\n O O5 1.0 0.23479199999999997 0.110536 0.12380100000000001 1.0000\n O O6 1.0 0.23512500000000003 0.6106830000000001 0.62392 1.0000\n O O7 1.0 0.7576549999999999 0.107155 0.11328600000000001 1.0000\n O O8 1.0 0.758233 0.607312 0.612642 1.0000\n O O9 1.0 0.22078799999999998 0.10726700000000002 0.650256 1.0000\n O O10 1.0 0.22102799999999997 0.607423 0.149956 1.0000\n O O11 1.0 0.779186 0.392522 0.8501710000000001 1.0000\n O O12 1.0 0.779073 0.892805 0.34961 1.0000\n O O13 1.0 0.24196799999999982 0.392648 0.387401 1.0000\n O O14 1.0 0.24201999999999996 0.892958 0.886743 1.0000\n O O15 1.0 0.7650319999999996 0.389268 0.376086 1.0000\n O O16 1.0 0.765027 0.889525 0.876196 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2Co6O16Na\n_chemical_formula_sum \"Li6 Mn2 Co6 O16 Na1\"\n_cell_length_a 5.83741423\n_cell_length_b 10.38384092\n_cell_length_c 5.83229939\n_cell_angle_alpha 90.40334955\n_cell_angle_beta 61.76185674\n_cell_angle_gamma 107.79446285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.501724 0.24958700000000003 0.749829 1.0000\n Li Li2 1.0 0.49829299999999993 0.750408 0.250115 1.0000\n Li Li3 1.0 0.001067999999999938 0.2507950000000001 0.751059 1.0000\n Li Li4 1.0 0.9989589999999995 0.749204 0.24889499999999998 1.0000\n Li Li5 1.0 0.999034 0.249698 0.250476 1.0000\n Li Li6 1.0 0.0009440000000000281 0.750302 0.749526 1.0000\n Mn Mn1 1.0 0.9999739999999999 0.00012200000000000324 0.999969 1.0000\n Mn Mn2 1.0 0.999818 0.4998750000000001 0.500142 1.0000\n Co Co1 1.0 0.500145 0.49999800000000005 0.500026 1.0000\n Co Co2 1.0 0.00019900000000011366 0.500023 0.999987 1.0000\n Co Co3 1.0 0.49989999999999996 0.9999970000000001 0.500046 1.0000\n Co Co4 1.0 0.4997989999999998 0.9999560000000001 0.999952 1.0000\n Co Co5 1.0 0.9998820000000002 0.999973 0.499948 1.0000\n Co Co6 1.0 0.500111 0.49996900000000005 2.4e-05 1.0000\n O O1 1.0 0.733795 0.110832 0.622083 1.0000\n O O2 1.0 0.7341399999999999 0.610711 0.12251400000000001 1.0000\n O O3 1.0 0.26621800000000007 0.38931800000000005 0.877456 1.0000\n O O4 1.0 0.266068 0.8891290000000001 0.377882 1.0000\n O O5 1.0 0.23479199999999997 0.110536 0.12380100000000001 1.0000\n O O6 1.0 0.23512500000000003 0.6106830000000001 0.62392 1.0000\n O O7 1.0 0.7576549999999999 0.107155 0.11328600000000001 1.0000\n O O8 1.0 0.758233 0.607312 0.612642 1.0000\n O O9 1.0 0.22078799999999998 0.10726700000000002 0.650256 1.0000\n O O10 1.0 0.22102799999999997 0.607423 0.149956 1.0000\n O O11 1.0 0.779186 0.392522 0.8501710000000001 1.0000\n O O12 1.0 0.779073 0.892805 0.34961 1.0000\n O O13 1.0 0.24196799999999982 0.392648 0.387401 1.0000\n O O14 1.0 0.24201999999999996 0.892958 0.886743 1.0000\n O O15 1.0 0.7650319999999996 0.389268 0.376086 1.0000\n O O16 1.0 0.765027 0.889525 0.876196 1.0000\n Na Na1 1.0 0.7106612739999997 0.38927344999999997 0.43073533 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "126e088e-5588-45b5-b223-7d91abab049e", "mp_id": "mp-1245067", "action_prompt": "Insert a Ir atom in the line between atoms at indices 66 and 69, and the inserted atom must be 1.75 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al100\n_chemical_formula_sum \"Al100\"\n_cell_length_a 11.98330792\n_cell_length_b 12.33519817\n_cell_length_c 12.27492286\n_cell_angle_alpha 92.56703388000001\n_cell_angle_beta 82.72866873\n_cell_angle_gamma 85.67109359\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.009673840000000012 0.73744592 0.30432668 1.0000\n Al Al2 1.0 0.35792827 0.03269385 0.3582215 1.0000\n Al Al3 1.0 0.64835955 0.40883578 0.62877638 1.0000\n Al Al4 1.0 0.4974066999999999 0.6900010400000001 0.9214151600000002 1.0000\n Al Al5 1.0 0.81284625 0.30918537 0.0004762400000000001 1.0000\n Al Al6 1.0 0.7864002199999999 0.8586326 0.9391951600000003 1.0000\n Al Al7 1.0 0.9880851 0.31467739 0.3062415600000001 1.0000\n Al Al8 1.0 0.31312911999999987 0.17824008999999996 0.70529906 1.0000\n Al Al9 1.0 0.9462729899999998 0.52548458 0.26396947 1.0000\n Al Al10 1.0 0.25304712 0.04790194 0.17230238 1.0000\n Al Al11 1.0 0.3718796 0.3052061 0.9561014 1.0000\n Al Al12 1.0 0.7360674 0.62181621 0.21400946 1.0000\n Al Al13 1.0 0.74903161 0.6601646499999999 0.64616206 1.0000\n Al Al14 1.0 0.10538032000000001 0.46361867 0.44486543000000006 1.0000\n Al Al15 1.0 0.14400825999999997 0.010555990000000006 0.9882700100000003 1.0000\n Al Al16 1.0 0.70341681 0.65994917 0.00058155 1.0000\n Al Al17 1.0 0.18494975 0.43005281 0.22713325000000004 1.0000\n Al Al18 1.0 0.1816563899999999 0.21369973000000003 0.8973137400000002 1.0000\n Al Al19 1.0 0.72295412 0.02444297 0.18984772 1.0000\n Al Al20 1.0 0.12819582 0.22623400000000002 0.12541575 1.0000\n Al Al21 1.0 0.6875173999999998 0.68954555 0.43271905 1.0000\n Al Al22 1.0 0.6758574099999998 0.16169267 0.7821547800000002 1.0000\n Al Al23 1.0 0.15044258999999993 0.7751881300000001 0.9521397800000002 1.0000\n Al Al24 1.0 0.3638820699999999 0.375093 0.35753522 1.0000\n Al Al25 1.0 0.022054559999999994 0.23825483 0.50037875 1.0000\n Al Al26 1.0 0.6787082599999997 0.53488353 0.8187399700000002 1.0000\n Al Al27 1.0 0.9250622599999998 0.9602417200000001 0.06477276000000001 1.0000\n Al Al28 1.0 0.1299381 0.9818736 0.36137622 1.0000\n Al Al29 1.0 0.8038104899999999 0.20740215 0.59018165 1.0000\n Al Al30 1.0 0.25298919999999997 0.4125628700000001 0.7837761800000002 1.0000\n Al Al31 1.0 0.45075462 0.67695865 0.47911692000000006 1.0000\n Al Al32 1.0 0.41719273999999995 0.83516603 0.24549520000000005 1.0000\n Al Al33 1.0 0.7888908499999998 0.2055255 0.36738981000000004 1.0000\n Al Al34 1.0 0.08951619000000004 0.71525756 0.7286347900000002 1.0000\n Al Al35 1.0 0.39174587999999977 0.85579723 0.8258553100000001 1.0000\n Al Al36 1.0 0.63319396 0.83001172 0.1415327 1.0000\n Al Al37 1.0 0.5419496300000001 0.14924417 0.97598477 1.0000\n Al Al38 1.0 0.6059478099999999 0.34586749 0.9145073700000003 1.0000\n Al Al39 1.0 0.89367551 0.51005814 0.04312152 1.0000\n Al Al40 1.0 0.89798067 0.18016445 0.15322379 1.0000\n Al Al41 1.0 0.19549010999999997 0.08757944999999999 0.54245138 1.0000\n Al Al42 1.0 0.4180700099999999 0.43880779 0.13901950000000002 1.0000\n Al Al43 1.0 0.7217071 0.97058241 0.6480479 1.0000\n Al Al44 1.0 0.09338155999999999 0.61027339 0.11436651000000005 1.0000\n Al Al45 1.0 0.30367794 0.79365104 0.64387688 1.0000\n Al Al46 1.0 0.018122829999999986 0.9124777 0.8455941300000003 1.0000\n Al Al47 1.0 0.29594351999999985 0.58656711 0.36484586000000013 1.0000\n Al Al48 1.0 0.58424794 0.32555406 0.40711192 1.0000\n Al Al49 1.0 0.79822128 0.82600546 0.2777860300000001 1.0000\n Al Al50 1.0 0.03603089999999997 0.50102878 0.6848486500000002 1.0000\n Al Al51 1.0 0.94321776 0.03253476000000001 0.5133253800000002 1.0000\n Al Al52 1.0 0.3939001 0.21196866000000003 0.49280377 1.0000\n Al Al53 1.0 0.10220563000000005 0.70346067 0.49480023 1.0000\n Al Al54 1.0 0.4912707099999997 0.64682523 0.14070736 1.0000\n Al Al55 1.0 0.56230012 0.82517216 0.6014525100000001 1.0000\n Al Al56 1.0 0.51947308 0.62765396 0.6818943200000002 1.0000\n Al Al57 1.0 0.64402655 0.4652916899999999 0.09003364 1.0000\n Al Al58 1.0 0.4365520999999999 0.44484151999999993 0.57227377 1.0000\n Al Al59 1.0 0.27893571 0.83384945 0.43456513 1.0000\n Al Al60 1.0 0.40663095999999993 0.98983896 0.57033697 1.0000\n Al Al61 1.0 0.10314166000000004 0.8841488199999998 0.16229132 1.0000\n Al Al62 1.0 0.6279255799999999 0.24154206 0.16320404000000002 1.0000\n Al Al63 1.0 0.2973869899999999 0.64356373 0.8025268400000002 1.0000\n Al Al64 1.0 0.8886321099999998 0.05926766000000001 0.7464742000000001 1.0000\n Al Al65 1.0 0.31005747000000006 0.59135841 0.021346080000000007 1.0000\n Al Al66 1.0 0.5054634 0.03311502000000001 0.7605549000000001 1.0000\n Al Al67 1.0 0.5576246 0.88291683 0.38693204 1.0000\n Al Al68 1.0 0.33585055999999996 0.84854825 0.04677279 1.0000\n Al Al69 1.0 0.08785279000000004 0.9022307599999999 0.6091839 1.0000\n Al Al70 1.0 0.21849569999999996 0.99448446 0.7553003900000003 1.0000\n Al Al71 1.0 0.059158349999999985 0.19875663 0.7154124500000001 1.0000\n Al Al72 1.0 0.002879309999999995 0.36925419 0.86847862 1.0000\n Al Al73 1.0 0.81350498 0.33376370000000005 0.77589833 1.0000\n Al Al74 1.0 0.6306122 0.8254458499999999 0.80340504 1.0000\n Al Al75 1.0 0.9132234399999999 0.73504905 0.06772369 1.0000\n Al Al76 1.0 0.48843948 0.01255764 0.137522 1.0000\n Al Al77 1.0 0.59179348 0.1458001 0.56836822 1.0000\n Al Al78 1.0 0.8757565099999999 0.63887948 0.8323606300000003 1.0000\n Al Al79 1.0 0.24475668 0.56670822 0.5947606400000001 1.0000\n Al Al80 1.0 0.15859851999999997 0.40997604 0.01171427 1.0000\n Al Al81 1.0 0.20583909999999994 0.22026041000000002 0.34569156 1.0000\n Al Al82 1.0 0.24245072 0.71997844 0.21609020000000007 1.0000\n Al Al83 1.0 0.48448886 0.29089824 0.7317103 1.0000\n Al Al84 1.0 0.08108486999999998 0.57414152 0.89526909 1.0000\n Al Al85 1.0 0.9123990899999999 0.60236111 0.4764317700000001 1.0000\n Al Al86 1.0 0.73239833 0.9997217200000001 0.43003534 1.0000\n Al Al87 1.0 0.8772234599999997 0.82419116 0.71576264 1.0000\n Al Al88 1.0 0.3546427 0.062094680000000006 0.9464499600000001 1.0000\n Al Al89 1.0 0.74288827 0.47264644 0.42838911 1.0000\n Al Al90 1.0 0.54443389 0.52230228 0.318808 1.0000\n Al Al91 1.0 0.8670751499999999 0.82258792 0.4940497900000001 1.0000\n Al Al92 1.0 0.97391138 0.14277174999999998 0.9286788900000003 1.0000\n Al Al93 1.0 0.88186363 0.41532774 0.5766804800000002 1.0000\n Al Al94 1.0 0.5594399 0.11571711 0.34055943000000005 1.0000\n Al Al95 1.0 0.75946855 0.08740186000000001 0.9737030200000002 1.0000\n Al Al96 1.0 0.78694023 0.38244034 0.22306944 1.0000\n Al Al97 1.0 0.4519933899999999 0.48729339 0.84299852 1.0000\n Al Al98 1.0 0.9264267299999998 0.01157828 0.28923882 1.0000\n Al Al99 1.0 0.20451855999999993 0.33546027 0.58267943 1.0000\n Al Al100 1.0 0.3848410599999999 0.22511931 0.1724285 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al100Ir\n_chemical_formula_sum \"Al100 Ir1\"\n_cell_length_a 11.98330792\n_cell_length_b 12.33519817\n_cell_length_c 12.27492286\n_cell_angle_alpha 92.56703388000001\n_cell_angle_beta 82.72866873\n_cell_angle_gamma 85.67109359\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.009673840000000012 0.73744592 0.30432668 1.0000\n Al Al2 1.0 0.35792827 0.03269385 0.3582215 1.0000\n Al Al3 1.0 0.64835955 0.40883578 0.62877638 1.0000\n Al Al4 1.0 0.4974066999999999 0.6900010400000001 0.9214151600000002 1.0000\n Al Al5 1.0 0.81284625 0.30918537 0.0004762400000000001 1.0000\n Al Al6 1.0 0.7864002199999999 0.8586326 0.9391951600000003 1.0000\n Al Al7 1.0 0.9880851 0.31467739 0.3062415600000001 1.0000\n Al Al8 1.0 0.31312911999999987 0.17824008999999996 0.70529906 1.0000\n Al Al9 1.0 0.9462729899999998 0.52548458 0.26396947 1.0000\n Al Al10 1.0 0.25304712 0.04790194 0.17230238 1.0000\n Al Al11 1.0 0.3718796 0.3052061 0.9561014 1.0000\n Al Al12 1.0 0.7360674 0.62181621 0.21400946 1.0000\n Al Al13 1.0 0.74903161 0.6601646499999999 0.64616206 1.0000\n Al Al14 1.0 0.10538032000000001 0.46361867 0.44486543000000006 1.0000\n Al Al15 1.0 0.14400825999999997 0.010555990000000006 0.9882700100000003 1.0000\n Al Al16 1.0 0.70341681 0.65994917 0.00058155 1.0000\n Al Al17 1.0 0.18494975 0.43005281 0.22713325000000004 1.0000\n Al Al18 1.0 0.1816563899999999 0.21369973000000003 0.8973137400000002 1.0000\n Al Al19 1.0 0.72295412 0.02444297 0.18984772 1.0000\n Al Al20 1.0 0.12819582 0.22623400000000002 0.12541575 1.0000\n Al Al21 1.0 0.6875173999999998 0.68954555 0.43271905 1.0000\n Al Al22 1.0 0.6758574099999998 0.16169267 0.7821547800000002 1.0000\n Al Al23 1.0 0.15044258999999993 0.7751881300000001 0.9521397800000002 1.0000\n Al Al24 1.0 0.3638820699999999 0.375093 0.35753522 1.0000\n Al Al25 1.0 0.022054559999999994 0.23825483 0.50037875 1.0000\n Al Al26 1.0 0.6787082599999997 0.53488353 0.8187399700000002 1.0000\n Al Al27 1.0 0.9250622599999998 0.9602417200000001 0.06477276000000001 1.0000\n Al Al28 1.0 0.1299381 0.9818736 0.36137622 1.0000\n Al Al29 1.0 0.8038104899999999 0.20740215 0.59018165 1.0000\n Al Al30 1.0 0.25298919999999997 0.4125628700000001 0.7837761800000002 1.0000\n Al Al31 1.0 0.45075462 0.67695865 0.47911692000000006 1.0000\n Al Al32 1.0 0.41719273999999995 0.83516603 0.24549520000000005 1.0000\n Al Al33 1.0 0.7888908499999998 0.2055255 0.36738981000000004 1.0000\n Al Al34 1.0 0.08951619000000004 0.71525756 0.7286347900000002 1.0000\n Al Al35 1.0 0.39174587999999977 0.85579723 0.8258553100000001 1.0000\n Al Al36 1.0 0.63319396 0.83001172 0.1415327 1.0000\n Al Al37 1.0 0.5419496300000001 0.14924417 0.97598477 1.0000\n Al Al38 1.0 0.6059478099999999 0.34586749 0.9145073700000003 1.0000\n Al Al39 1.0 0.89367551 0.51005814 0.04312152 1.0000\n Al Al40 1.0 0.89798067 0.18016445 0.15322379 1.0000\n Al Al41 1.0 0.19549010999999997 0.08757944999999999 0.54245138 1.0000\n Al Al42 1.0 0.4180700099999999 0.43880779 0.13901950000000002 1.0000\n Al Al43 1.0 0.7217071 0.97058241 0.6480479 1.0000\n Al Al44 1.0 0.09338155999999999 0.61027339 0.11436651000000005 1.0000\n Al Al45 1.0 0.30367794 0.79365104 0.64387688 1.0000\n Al Al46 1.0 0.018122829999999986 0.9124777 0.8455941300000003 1.0000\n Al Al47 1.0 0.29594351999999985 0.58656711 0.36484586000000013 1.0000\n Al Al48 1.0 0.58424794 0.32555406 0.40711192 1.0000\n Al Al49 1.0 0.79822128 0.82600546 0.2777860300000001 1.0000\n Al Al50 1.0 0.03603089999999997 0.50102878 0.6848486500000002 1.0000\n Al Al51 1.0 0.94321776 0.03253476000000001 0.5133253800000002 1.0000\n Al Al52 1.0 0.3939001 0.21196866000000003 0.49280377 1.0000\n Al Al53 1.0 0.10220563000000005 0.70346067 0.49480023 1.0000\n Al Al54 1.0 0.4912707099999997 0.64682523 0.14070736 1.0000\n Al Al55 1.0 0.56230012 0.82517216 0.6014525100000001 1.0000\n Al Al56 1.0 0.51947308 0.62765396 0.6818943200000002 1.0000\n Al Al57 1.0 0.64402655 0.4652916899999999 0.09003364 1.0000\n Al Al58 1.0 0.4365520999999999 0.44484151999999993 0.57227377 1.0000\n Al Al59 1.0 0.27893571 0.83384945 0.43456513 1.0000\n Al Al60 1.0 0.40663095999999993 0.98983896 0.57033697 1.0000\n Al Al61 1.0 0.10314166000000004 0.8841488199999998 0.16229132 1.0000\n Al Al62 1.0 0.6279255799999999 0.24154206 0.16320404000000002 1.0000\n Al Al63 1.0 0.2973869899999999 0.64356373 0.8025268400000002 1.0000\n Al Al64 1.0 0.8886321099999998 0.05926766000000001 0.7464742000000001 1.0000\n Al Al65 1.0 0.31005747000000006 0.59135841 0.021346080000000007 1.0000\n Al Al66 1.0 0.5054634 0.03311502000000001 0.7605549000000001 1.0000\n Al Al67 1.0 0.5576246 0.88291683 0.38693204 1.0000\n Al Al68 1.0 0.33585055999999996 0.84854825 0.04677279 1.0000\n Al Al69 1.0 0.08785279000000004 0.9022307599999999 0.6091839 1.0000\n Al Al70 1.0 0.21849569999999996 0.99448446 0.7553003900000003 1.0000\n Al Al71 1.0 0.059158349999999985 0.19875663 0.7154124500000001 1.0000\n Al Al72 1.0 0.002879309999999995 0.36925419 0.86847862 1.0000\n Al Al73 1.0 0.81350498 0.33376370000000005 0.77589833 1.0000\n Al Al74 1.0 0.6306122 0.8254458499999999 0.80340504 1.0000\n Al Al75 1.0 0.9132234399999999 0.73504905 0.06772369 1.0000\n Al Al76 1.0 0.48843948 0.01255764 0.137522 1.0000\n Al Al77 1.0 0.59179348 0.1458001 0.56836822 1.0000\n Al Al78 1.0 0.8757565099999999 0.63887948 0.8323606300000003 1.0000\n Al Al79 1.0 0.24475668 0.56670822 0.5947606400000001 1.0000\n Al Al80 1.0 0.15859851999999997 0.40997604 0.01171427 1.0000\n Al Al81 1.0 0.20583909999999994 0.22026041000000002 0.34569156 1.0000\n Al Al82 1.0 0.24245072 0.71997844 0.21609020000000007 1.0000\n Al Al83 1.0 0.48448886 0.29089824 0.7317103 1.0000\n Al Al84 1.0 0.08108486999999998 0.57414152 0.89526909 1.0000\n Al Al85 1.0 0.9123990899999999 0.60236111 0.4764317700000001 1.0000\n Al Al86 1.0 0.73239833 0.9997217200000001 0.43003534 1.0000\n Al Al87 1.0 0.8772234599999997 0.82419116 0.71576264 1.0000\n Al Al88 1.0 0.3546427 0.062094680000000006 0.9464499600000001 1.0000\n Al Al89 1.0 0.74288827 0.47264644 0.42838911 1.0000\n Al Al90 1.0 0.54443389 0.52230228 0.318808 1.0000\n Al Al91 1.0 0.8670751499999999 0.82258792 0.4940497900000001 1.0000\n Al Al92 1.0 0.97391138 0.14277174999999998 0.9286788900000003 1.0000\n Al Al93 1.0 0.88186363 0.41532774 0.5766804800000002 1.0000\n Al Al94 1.0 0.5594399 0.11571711 0.34055943000000005 1.0000\n Al Al95 1.0 0.75946855 0.08740186000000001 0.9737030200000002 1.0000\n Al Al96 1.0 0.78694023 0.38244034 0.22306944 1.0000\n Al Al97 1.0 0.4519933899999999 0.48729339 0.84299852 1.0000\n Al Al98 1.0 0.9264267299999998 0.01157828 0.28923882 1.0000\n Al Al99 1.0 0.20451855999999993 0.33546027 0.58267943 1.0000\n Al Al100 1.0 0.3848410599999999 0.22511931 0.1724285 1.0000\n Ir Ir1 1.0 0.4541902855 0.9169449571499998 0.4992843867500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6031b69a-f98e-4355-91c7-cd30a3eb77ee", "mp_id": "mp-1196375", "action_prompt": "Insert a Tb atom in the line between atoms at indices 15 and 39, and the inserted atom must be 3.03 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Cd40Ni4\n_chemical_formula_sum \"Gd2 Cd40 Ni4\"\n_cell_length_a 11.16102435\n_cell_length_b 11.16102435\n_cell_length_c 11.16102435\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Cd Cd1 1.0 0.5681840000000002 0.301789 0.301789 1.0000\n Cd Cd2 1.0 0.3017889999999999 0.5681839999999999 0.828238 1.0000\n Cd Cd3 1.0 0.30178899999999986 0.828238 0.568184 1.0000\n Cd Cd4 1.0 0.828238 0.301789 0.301789 1.0000\n Cd Cd5 1.0 0.3017889999999999 0.301789 0.568184 1.0000\n Cd Cd6 1.0 0.568184 0.828238 0.301789 1.0000\n Cd Cd7 1.0 0.828238 0.568184 0.301789 1.0000\n Cd Cd8 1.0 0.3017889999999999 0.3017889999999999 0.828238 1.0000\n Cd Cd9 1.0 0.3017889999999999 0.568184 0.301789 1.0000\n Cd Cd10 1.0 0.828238 0.301789 0.568184 1.0000\n Cd Cd11 1.0 0.5681840000000001 0.3017889999999999 0.828238 1.0000\n Cd Cd12 1.0 0.3017889999999999 0.828238 0.301789 1.0000\n Cd Cd13 1.0 0.6818160000000001 0.9482110000000001 0.948211 1.0000\n Cd Cd14 1.0 0.9482110000000001 0.6818160000000001 0.42176199999999986 1.0000\n Cd Cd15 1.0 0.948211 0.4217620000000001 0.681816 1.0000\n Cd Cd16 1.0 0.421762 0.9482110000000001 0.948211 1.0000\n Cd Cd17 1.0 0.9482109999999998 0.9482110000000001 0.681816 1.0000\n Cd Cd18 1.0 0.681816 0.4217620000000001 0.948211 1.0000\n Cd Cd19 1.0 0.42176199999999997 0.681816 0.948211 1.0000\n Cd Cd20 1.0 0.9482110000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd21 1.0 0.9482110000000001 0.681816 0.948211 1.0000\n Cd Cd22 1.0 0.421762 0.9482110000000001 0.681816 1.0000\n Cd Cd23 1.0 0.6818160000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd24 1.0 0.948211 0.4217620000000001 0.948211 1.0000\n Cd Cd25 1.0 0.862962 0.8629620000000001 0.137038 1.0000\n Cd Cd26 1.0 0.13703800000000005 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd27 1.0 0.862962 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd28 1.0 0.13703799999999994 0.8629620000000001 0.137038 1.0000\n Cd Cd29 1.0 0.13703800000000002 0.8629620000000001 0.8629619999999998 1.0000\n Cd Cd30 1.0 0.8629619999999991 0.137038 0.137038 1.0000\n Cd Cd31 1.0 0.387038 0.387038 0.11296199999999999 1.0000\n Cd Cd32 1.0 0.11296200000000008 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd33 1.0 0.387038 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd34 1.0 0.11296200000000003 0.387038 0.11296199999999999 1.0000\n Cd Cd35 1.0 0.11296199999999995 0.38703800000000005 0.3870379999999999 1.0000\n Cd Cd36 1.0 0.38703800000000016 0.112962 0.11296199999999999 1.0000\n Cd Cd37 1.0 0.12500000000000003 0.6250000000000001 0.6249999999999998 1.0000\n Cd Cd38 1.0 0.6250000000000002 0.12500000000000008 0.6249999999999998 1.0000\n Cd Cd39 1.0 0.625 0.625 0.125 1.0000\n Cd Cd40 1.0 0.6250000000000004 0.6250000000000001 0.6249999999999998 1.0000\n Ni Ni1 1.0 0.625 0.125 0.125 1.0000\n Ni Ni2 1.0 0.12499999999999999 0.625 0.125 1.0000\n Ni Ni3 1.0 0.12500000000000008 0.12500000000000008 0.6249999999999998 1.0000\n Ni Ni4 1.0 0.125 0.125 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Cd40Ni4Tb\n_chemical_formula_sum \"Gd2 Cd40 Ni4 Tb1\"\n_cell_length_a 11.16102435\n_cell_length_b 11.16102435\n_cell_length_c 11.16102435\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Cd Cd1 1.0 0.5681840000000002 0.301789 0.301789 1.0000\n Cd Cd2 1.0 0.3017889999999999 0.5681839999999999 0.828238 1.0000\n Cd Cd3 1.0 0.30178899999999986 0.828238 0.568184 1.0000\n Cd Cd4 1.0 0.828238 0.301789 0.301789 1.0000\n Cd Cd5 1.0 0.3017889999999999 0.301789 0.568184 1.0000\n Cd Cd6 1.0 0.568184 0.828238 0.301789 1.0000\n Cd Cd7 1.0 0.828238 0.568184 0.301789 1.0000\n Cd Cd8 1.0 0.3017889999999999 0.3017889999999999 0.828238 1.0000\n Cd Cd9 1.0 0.3017889999999999 0.568184 0.301789 1.0000\n Cd Cd10 1.0 0.828238 0.301789 0.568184 1.0000\n Cd Cd11 1.0 0.5681840000000001 0.3017889999999999 0.828238 1.0000\n Cd Cd12 1.0 0.3017889999999999 0.828238 0.301789 1.0000\n Cd Cd13 1.0 0.6818160000000001 0.9482110000000001 0.948211 1.0000\n Cd Cd14 1.0 0.9482110000000001 0.6818160000000001 0.42176199999999986 1.0000\n Cd Cd15 1.0 0.948211 0.4217620000000001 0.681816 1.0000\n Cd Cd16 1.0 0.421762 0.9482110000000001 0.948211 1.0000\n Cd Cd17 1.0 0.9482109999999998 0.9482110000000001 0.681816 1.0000\n Cd Cd18 1.0 0.681816 0.4217620000000001 0.948211 1.0000\n Cd Cd19 1.0 0.42176199999999997 0.681816 0.948211 1.0000\n Cd Cd20 1.0 0.9482110000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd21 1.0 0.9482110000000001 0.681816 0.948211 1.0000\n Cd Cd22 1.0 0.421762 0.9482110000000001 0.681816 1.0000\n Cd Cd23 1.0 0.6818160000000001 0.9482110000000001 0.42176199999999986 1.0000\n Cd Cd24 1.0 0.948211 0.4217620000000001 0.948211 1.0000\n Cd Cd25 1.0 0.862962 0.8629620000000001 0.137038 1.0000\n Cd Cd26 1.0 0.13703800000000005 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd27 1.0 0.862962 0.1370380000000001 0.8629619999999998 1.0000\n Cd Cd28 1.0 0.13703799999999994 0.8629620000000001 0.137038 1.0000\n Cd Cd29 1.0 0.13703800000000002 0.8629620000000001 0.8629619999999998 1.0000\n Cd Cd30 1.0 0.8629619999999991 0.137038 0.137038 1.0000\n Cd Cd31 1.0 0.387038 0.387038 0.11296199999999999 1.0000\n Cd Cd32 1.0 0.11296200000000008 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd33 1.0 0.387038 0.11296200000000002 0.3870379999999999 1.0000\n Cd Cd34 1.0 0.11296200000000003 0.387038 0.11296199999999999 1.0000\n Cd Cd35 1.0 0.11296199999999995 0.38703800000000005 0.3870379999999999 1.0000\n Cd Cd36 1.0 0.38703800000000016 0.112962 0.11296199999999999 1.0000\n Cd Cd37 1.0 0.12500000000000003 0.6250000000000001 0.6249999999999998 1.0000\n Cd Cd38 1.0 0.6250000000000002 0.12500000000000008 0.6249999999999998 1.0000\n Cd Cd39 1.0 0.625 0.625 0.125 1.0000\n Cd Cd40 1.0 0.6250000000000004 0.6250000000000001 0.6249999999999998 1.0000\n Ni Ni1 1.0 0.625 0.125 0.125 1.0000\n Ni Ni2 1.0 0.12499999999999999 0.625 0.125 1.0000\n Ni Ni3 1.0 0.12500000000000008 0.12500000000000008 0.6249999999999998 1.0000\n Ni Ni4 1.0 0.125 0.125 0.125 1.0000\n Tb Tb1 1.0 0.8186033890000001 0.45853278400000014 0.5032604379999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eaef4ae6-0d25-4630-9f4a-25ba52858c18", "mp_id": "mp-754190", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 9, and the inserted atom must be 2.10 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural VSb3P4O16\n_chemical_formula_sum \"V1 Sb3 P4 O16\"\n_cell_length_a 4.89385151\n_cell_length_b 10.1710212\n_cell_length_c 6.85555853\n_cell_angle_alpha 89.95998115\n_cell_angle_beta 90.15569799\n_cell_angle_gamma 94.51696624\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.9311150000000001 0.2713 0.24853100000000009 1.0000\n Sb Sb1 1.0 0.094959 0.715478 0.750673 1.0000\n Sb Sb2 1.0 0.40629199999999993 0.20134399999999997 0.7492050000000003 1.0000\n Sb Sb3 1.0 0.588731 0.7970219999999999 0.2508540000000001 1.0000\n P P1 1.0 0.117349 0.599102 0.2496710000000001 1.0000\n P P2 1.0 0.32227100000000003 0.10158099999999999 0.2503810000000001 1.0000\n P P3 1.0 0.690566 0.911282 0.7495990000000003 1.0000\n P P4 1.0 0.869344 0.390854 0.7505430000000002 1.0000\n O O1 1.0 0.123286 0.4494409999999999 0.250177 1.0000\n O O2 1.0 0.283278 0.669096 0.07565900000000003 1.0000\n O O3 1.0 0.285563 0.669346 0.42295 1.0000\n O O4 1.0 0.180868 0.374575 0.7499750000000001 1.0000\n O O5 1.0 0.374373 0.8995869999999999 0.7503480000000001 1.0000\n O O6 1.0 0.18652 0.176485 0.07666800000000004 1.0000\n O O7 1.0 0.18783700000000003 0.176606 0.423841 1.0000\n O O8 1.0 0.248426 0.9539689999999998 0.250433 1.0000\n O O9 1.0 0.7924960000000001 0.055578 0.749584 1.0000\n O O10 1.0 0.806722 0.827383 0.5748770000000002 1.0000\n O O11 1.0 0.809204 0.8271229999999999 0.9235480000000004 1.0000\n O O12 1.0 0.634545 0.132526 0.250279 1.0000\n O O13 1.0 0.814677 0.629322 0.2503000000000001 1.0000\n O O14 1.0 0.719557 0.317243 0.571247 1.0000\n O O15 1.0 0.721415 0.317223 0.9301550000000001 1.0000\n O O16 1.0 0.810608 0.536536 0.7505020000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural VSb3P4O16Nd\n_chemical_formula_sum \"V1 Sb3 P4 O16 Nd1\"\n_cell_length_a 4.89385151\n_cell_length_b 10.1710212\n_cell_length_c 6.85555853\n_cell_angle_alpha 89.95998115\n_cell_angle_beta 90.15569799\n_cell_angle_gamma 94.51696624\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.9311150000000001 0.2713 0.24853100000000009 1.0000\n Sb Sb1 1.0 0.094959 0.715478 0.750673 1.0000\n Sb Sb2 1.0 0.40629199999999993 0.20134399999999997 0.7492050000000003 1.0000\n Sb Sb3 1.0 0.588731 0.7970219999999999 0.2508540000000001 1.0000\n P P1 1.0 0.117349 0.599102 0.2496710000000001 1.0000\n P P2 1.0 0.32227100000000003 0.10158099999999999 0.2503810000000001 1.0000\n P P3 1.0 0.690566 0.911282 0.7495990000000003 1.0000\n P P4 1.0 0.869344 0.390854 0.7505430000000002 1.0000\n O O1 1.0 0.123286 0.4494409999999999 0.250177 1.0000\n O O2 1.0 0.283278 0.669096 0.07565900000000003 1.0000\n O O3 1.0 0.285563 0.669346 0.42295 1.0000\n O O4 1.0 0.180868 0.374575 0.7499750000000001 1.0000\n O O5 1.0 0.374373 0.8995869999999999 0.7503480000000001 1.0000\n O O6 1.0 0.18652 0.176485 0.07666800000000004 1.0000\n O O7 1.0 0.18783700000000003 0.176606 0.423841 1.0000\n O O8 1.0 0.248426 0.9539689999999998 0.250433 1.0000\n O O9 1.0 0.7924960000000001 0.055578 0.749584 1.0000\n O O10 1.0 0.806722 0.827383 0.5748770000000002 1.0000\n O O11 1.0 0.809204 0.8271229999999999 0.9235480000000004 1.0000\n O O12 1.0 0.634545 0.132526 0.250279 1.0000\n O O13 1.0 0.814677 0.629322 0.2503000000000001 1.0000\n O O14 1.0 0.719557 0.317243 0.571247 1.0000\n O O15 1.0 0.721415 0.317223 0.9301550000000001 1.0000\n O O16 1.0 0.810608 0.536536 0.7505020000000003 1.0000\n Nd Nd1 1.0 0.3676656039999999 0.34821812799999996 0.5377115560000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a11bf436-2e0c-4b88-afce-2c411d1a4be4", "mp_id": "mp-1223453", "action_prompt": "Insert a As atom in the line between atoms at indices 4 and 7, and the inserted atom must be 0.27 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ga5Au3\n_chemical_formula_sum \"La2 Ga5 Au3\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ga5Au3As\n_chemical_formula_sum \"La2 Ga5 Au3 As1\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n As As1 1.0 0.4999999999999999 0.0 0.8476539919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a06f97a-b185-4154-9345-f26914b45b48", "mp_id": "mp-624221", "action_prompt": "Insert a Sb atom in the line between atoms at indices 12 and 4, and the inserted atom must be 4.14 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6Rh10\n_chemical_formula_sum \"Ge6 Rh10\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6Rh10Sb\n_chemical_formula_sum \"Ge6 Rh10 Sb1\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n Sb Sb1 1.0 0.4420019999999999 0.6394687828399999 0.8045040542000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b7a27f3-11ca-48da-8a7b-524a24cecd1b", "mp_id": "mp-1075928", "action_prompt": "Insert a Rh atom in the line between atoms at indices 38 and 1, and the inserted atom must be 1.20 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca4Co8O24\n_chemical_formula_sum \"Sr4 Ca4 Co8 O24\"\n_cell_length_a 7.659349\n_cell_length_b 7.659349\n_cell_length_c 7.657479\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.749988 0.250012 0.7507139999999999 1.0000\n Co Co2 1.0 0.250012 0.250012 0.7507139999999999 1.0000\n Co Co3 1.0 0.749988 0.250012 0.249286 1.0000\n Co Co4 1.0 0.250012 0.250012 0.249286 1.0000\n Co Co5 1.0 0.749988 0.749988 0.7507139999999999 1.0000\n Co Co6 1.0 0.250012 0.749988 0.7507139999999999 1.0000\n Co Co7 1.0 0.749988 0.749988 0.249286 1.0000\n Co Co8 1.0 0.250012 0.749988 0.249286 1.0000\n O O1 1.0 0.749989 0.0 0.752795 1.0000\n O O2 1.0 0.250011 0.0 0.752795 1.0000\n O O3 1.0 0.749989 0.0 0.247205 1.0000\n O O4 1.0 0.250011 0.0 0.247205 1.0000\n O O5 1.0 0.749972 0.49999999999999994 0.7500949999999996 1.0000\n O O6 1.0 0.250028 0.49999999999999994 0.7500949999999996 1.0000\n O O7 1.0 0.749972 0.49999999999999994 0.249905 1.0000\n O O8 1.0 0.250028 0.49999999999999994 0.249905 1.0000\n O O9 1.0 0.74863 0.25137 0.49999999999999994 1.0000\n O O10 1.0 0.25137 0.25137 0.49999999999999994 1.0000\n O O11 1.0 0.751328 0.248672 0.0 1.0000\n O O12 1.0 0.248672 0.248672 0.0 1.0000\n O O13 1.0 0.74863 0.74863 0.49999999999999994 1.0000\n O O14 1.0 0.25137 0.74863 0.49999999999999994 1.0000\n O O15 1.0 0.751328 0.751328 0.0 1.0000\n O O16 1.0 0.248672 0.751328 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.250028 0.7500949999999996 1.0000\n O O18 1.0 0.0 0.250011 0.752795 1.0000\n O O19 1.0 0.49999999999999994 0.250028 0.249905 1.0000\n O O20 1.0 0.0 0.250011 0.247205 1.0000\n O O21 1.0 0.49999999999999994 0.749972 0.7500949999999996 1.0000\n O O22 1.0 0.0 0.749989 0.752795 1.0000\n O O23 1.0 0.49999999999999994 0.749972 0.249905 1.0000\n O O24 1.0 0.0 0.749989 0.247205 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca4Co8O24Rh\n_chemical_formula_sum \"Sr4 Ca4 Co8 O24 Rh1\"\n_cell_length_a 7.659349\n_cell_length_b 7.659349\n_cell_length_c 7.657479\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sr Sr2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sr Sr3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.749988 0.250012 0.7507139999999999 1.0000\n Co Co2 1.0 0.250012 0.250012 0.7507139999999999 1.0000\n Co Co3 1.0 0.749988 0.250012 0.249286 1.0000\n Co Co4 1.0 0.250012 0.250012 0.249286 1.0000\n Co Co5 1.0 0.749988 0.749988 0.7507139999999999 1.0000\n Co Co6 1.0 0.250012 0.749988 0.7507139999999999 1.0000\n Co Co7 1.0 0.749988 0.749988 0.249286 1.0000\n Co Co8 1.0 0.250012 0.749988 0.249286 1.0000\n O O1 1.0 0.749989 0.0 0.752795 1.0000\n O O2 1.0 0.250011 0.0 0.752795 1.0000\n O O3 1.0 0.749989 0.0 0.247205 1.0000\n O O4 1.0 0.250011 0.0 0.247205 1.0000\n O O5 1.0 0.749972 0.49999999999999994 0.7500949999999996 1.0000\n O O6 1.0 0.250028 0.49999999999999994 0.7500949999999996 1.0000\n O O7 1.0 0.749972 0.49999999999999994 0.249905 1.0000\n O O8 1.0 0.250028 0.49999999999999994 0.249905 1.0000\n O O9 1.0 0.74863 0.25137 0.49999999999999994 1.0000\n O O10 1.0 0.25137 0.25137 0.49999999999999994 1.0000\n O O11 1.0 0.751328 0.248672 0.0 1.0000\n O O12 1.0 0.248672 0.248672 0.0 1.0000\n O O13 1.0 0.74863 0.74863 0.49999999999999994 1.0000\n O O14 1.0 0.25137 0.74863 0.49999999999999994 1.0000\n O O15 1.0 0.751328 0.751328 0.0 1.0000\n O O16 1.0 0.248672 0.751328 0.0 1.0000\n O O17 1.0 0.49999999999999994 0.250028 0.7500949999999996 1.0000\n O O18 1.0 0.0 0.250011 0.752795 1.0000\n O O19 1.0 0.49999999999999994 0.250028 0.249905 1.0000\n O O20 1.0 0.0 0.250011 0.247205 1.0000\n O O21 1.0 0.49999999999999994 0.749972 0.7500949999999996 1.0000\n O O22 1.0 0.0 0.749989 0.752795 1.0000\n O O23 1.0 0.49999999999999994 0.749972 0.249905 1.0000\n O O24 1.0 0.0 0.749989 0.247205 1.0000\n Rh Rh1 1.0 0.416 0.6239767039999999 0.29192095999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b70addf1-2e2e-48b4-83b4-3053e57af27f", "mp_id": "mp-1518745", "action_prompt": "Insert a Cm atom in the line between atoms at indices 7 and 4, and the inserted atom must be 1.55 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrEuFeBiO6\n_chemical_formula_sum \"Sr1 Eu1 Fe1 Bi1 O6\"\n_cell_length_a 5.82557674\n_cell_length_b 5.82557674\n_cell_length_c 5.82557674\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Eu Eu1 1.0 0.75 0.75 0.7499999999999999 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7426553199999999 0.25734468 0.25734468 1.0000\n O O2 1.0 0.2573446800000001 0.7426553199999999 0.74265532 1.0000\n O O3 1.0 0.7426553200000001 0.25734467999999994 0.74265532 1.0000\n O O4 1.0 0.2573446799999998 0.7426553200000001 0.25734468 1.0000\n O O5 1.0 0.7426553199999999 0.7426553200000001 0.25734468 1.0000\n O O6 1.0 0.2573446800000001 0.25734467999999994 0.74265532 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrEuFeBiO6Cm\n_chemical_formula_sum \"Sr1 Eu1 Fe1 Bi1 O6 Cm1\"\n_cell_length_a 5.82557674\n_cell_length_b 5.82557674\n_cell_length_c 5.82557674\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Eu Eu1 1.0 0.75 0.75 0.7499999999999999 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7426553199999999 0.25734468 0.25734468 1.0000\n O O2 1.0 0.2573446800000001 0.7426553199999999 0.74265532 1.0000\n O O3 1.0 0.7426553200000001 0.25734467999999994 0.74265532 1.0000\n O O4 1.0 0.2573446799999998 0.7426553200000001 0.25734468 1.0000\n O O5 1.0 0.7426553199999999 0.7426553200000001 0.25734468 1.0000\n O O6 1.0 0.2573446800000001 0.25734467999999994 0.74265532 1.0000\n Cm Cm1 1.0 0.5237802213599998 0.47621977864000004 0.25734468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44dc0055-1c6b-487a-962d-dbe917cde549", "mp_id": "mp-2230833", "action_prompt": "Insert a Hg atom in the line between atoms at indices 4 and 2, and the inserted atom must be 1.74 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMnV4NiO12\n_chemical_formula_sum \"Mg1 Mn1 V4 Ni1 O12\"\n_cell_length_a 6.93014376\n_cell_length_b 7.09159222\n_cell_length_c 5.69975092\n_cell_angle_alpha 73.78197267\n_cell_angle_beta 109.36028362\n_cell_angle_gamma 100.90286369\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.737154 0.716868 0.7889599999999999 1.0000\n Mn Mn1 1.0 0.09263199999999996 0.08792000000000004 0.7490079999999999 1.0000\n V V1 1.0 0.18063099999999999 0.6112770000000001 0.756658 1.0000\n V V2 1.0 0.38008900000000007 0.7953580000000003 0.28189 1.0000\n V V3 1.0 0.626979 0.2072090000000001 0.732804 1.0000\n V V4 1.0 0.847971 0.38886000000000004 0.28529799999999994 1.0000\n Ni Ni1 1.0 0.914358 0.9162460000000003 0.24985099999999996 1.0000\n O O1 1.0 0.996915 0.7914480000000004 0.653949 1.0000\n O O2 1.0 0.04576299999999999 0.395533 0.659908 1.0000\n O O3 1.0 0.20669599999999996 0.9676690000000002 0.16115 1.0000\n O O4 1.0 0.407642 0.6844010000000004 0.619744 1.0000\n O O5 1.0 0.390059 0.10016500000000002 0.741843 1.0000\n O O6 1.0 0.302061 0.614955 0.094181 1.0000\n O O7 1.0 0.705565 0.39612400000000003 0.9055009999999999 1.0000\n O O8 1.0 0.6261239999999997 0.8873370000000004 0.302182 1.0000\n O O9 1.0 0.6164349999999998 0.31545100000000004 0.4134209999999999 1.0000\n O O10 1.0 0.793038 0.013041000000000033 0.8472549999999999 1.0000\n O O11 1.0 0.881213 0.6525280000000003 0.17311499999999996 1.0000\n O O12 1.0 0.9708989999999996 0.179831 0.333282 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMnV4NiO12Hg\n_chemical_formula_sum \"Mg1 Mn1 V4 Ni1 O12 Hg1\"\n_cell_length_a 6.93014376\n_cell_length_b 7.09159222\n_cell_length_c 5.69975092\n_cell_angle_alpha 73.78197267\n_cell_angle_beta 109.36028362\n_cell_angle_gamma 100.90286369\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.737154 0.716868 0.7889599999999999 1.0000\n Mn Mn1 1.0 0.09263199999999996 0.08792000000000004 0.7490079999999999 1.0000\n V V1 1.0 0.18063099999999999 0.6112770000000001 0.756658 1.0000\n V V2 1.0 0.38008900000000007 0.7953580000000003 0.28189 1.0000\n V V3 1.0 0.626979 0.2072090000000001 0.732804 1.0000\n V V4 1.0 0.847971 0.38886000000000004 0.28529799999999994 1.0000\n Ni Ni1 1.0 0.914358 0.9162460000000003 0.24985099999999996 1.0000\n O O1 1.0 0.996915 0.7914480000000004 0.653949 1.0000\n O O2 1.0 0.04576299999999999 0.395533 0.659908 1.0000\n O O3 1.0 0.20669599999999996 0.9676690000000002 0.16115 1.0000\n O O4 1.0 0.407642 0.6844010000000004 0.619744 1.0000\n O O5 1.0 0.390059 0.10016500000000002 0.741843 1.0000\n O O6 1.0 0.302061 0.614955 0.094181 1.0000\n O O7 1.0 0.705565 0.39612400000000003 0.9055009999999999 1.0000\n O O8 1.0 0.6261239999999997 0.8873370000000004 0.302182 1.0000\n O O9 1.0 0.6164349999999998 0.31545100000000004 0.4134209999999999 1.0000\n O O10 1.0 0.793038 0.013041000000000033 0.8472549999999999 1.0000\n O O11 1.0 0.881213 0.6525280000000003 0.17311499999999996 1.0000\n O O12 1.0 0.9708989999999996 0.179831 0.333282 1.0000\n Hg Hg1 1.0 0.46049119600000005 0.35792636400000005 0.741701542 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac6f2d5f-892a-4362-8388-4eda74db3dae", "mp_id": "mp-558681", "action_prompt": "Insert a As atom in the line between atoms at indices 27 and 20, and the inserted atom must be 2.87 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8Cl8O8F16\n_chemical_formula_sum \"P8 Cl8 O8 F16\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8Cl8O8F16As\n_chemical_formula_sum \"P8 Cl8 O8 F16 As1\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n As As1 1.0 0.5253098263 0.8017375415000001 0.2670959391999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f9e27f4-9662-4347-a5ca-c3f537bb99ab", "mp_id": "mp-1214888", "action_prompt": "Insert a Sg atom in the line between atoms at indices 25 and 2, and the inserted atom must be 3.47 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural AlZn2SbH12O12\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n", "output": "data_image0\n_chemical_formula_structural AlZn2SbH12O12Sg\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12 Sg1\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n Sg Sg1 1.0 0.482345955 0.664817152 0.10843419600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e4d1dc5-f21a-49ee-9e87-4894c017cf43", "mp_id": "mp-757167", "action_prompt": "Insert a In atom in the line between atoms at indices 41 and 45, and the inserted atom must be 4.59 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Si6Ni6O24\n_chemical_formula_sum \"Li12 Si6 Ni6 O24\"\n_cell_length_a 5.01778106\n_cell_length_b 8.691764240000001\n_cell_length_c 12.53414011\n_cell_angle_alpha 110.25805743\n_cell_angle_beta 101.56827368999998\n_cell_angle_gamma 89.99330671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.195867 0.509099 0.584786 1.0000\n Li Li2 1.0 0.696004 0.009035999999999985 0.584921 1.0000\n Li Li3 1.0 0.6824709999999999 0.8022249999999999 0.9184519999999999 1.0000\n Li Li4 1.0 0.1825780000000001 0.3023200000000001 0.918562 1.0000\n Li Li5 1.0 0.9994039999999998 0.5658610000000002 0.251718 1.0000\n Li Li6 1.0 0.499055 0.065796 0.25174 1.0000\n Li Li7 1.0 0.24616 0.710742 0.080523 1.0000\n Li Li8 1.0 0.746592 0.210676 0.080521 1.0000\n Li Li9 1.0 0.2767149999999998 0.935579 0.7476459999999999 1.0000\n Li Li10 1.0 0.7767109999999998 0.435422 0.747493 1.0000\n Li Li11 1.0 0.09810099999999997 0.9747440000000002 0.413871 1.0000\n Li Li12 1.0 0.5981309999999999 0.474823 0.4141079999999999 1.0000\n Si Si1 1.0 0.24999099999999996 0.239597 0.667584 1.0000\n Si Si2 1.0 0.750046 0.739671 0.667653 1.0000\n Si Si3 1.0 0.567746 0.756173 0.33419 1.0000\n Si Si4 1.0 0.067603 0.256119 0.334193 1.0000\n Si Si5 1.0 0.68358 0.505709 0.000919 1.0000\n Si Si6 1.0 0.183555 0.005671 0.00087 1.0000\n Ni Ni1 1.0 0.32586800000000005 0.356221 0.159764 1.0000\n Ni Ni2 1.0 0.209184 0.7312159999999999 0.493149 1.0000\n Ni Ni3 1.0 0.705056 0.152399 0.825936 1.0000\n Ni Ni4 1.0 0.824769 0.856445 0.159434 1.0000\n Ni Ni5 1.0 0.709087 0.23052699999999998 0.4927789999999999 1.0000\n Ni Ni6 1.0 0.20535100000000012 0.652224 0.825908 1.0000\n O O1 1.0 0.476006 0.635391 0.962688 1.0000\n O O2 1.0 0.9762069999999998 0.13540099999999977 0.9625659999999999 1.0000\n O O3 1.0 0.419346 0.5684880000000002 0.296226 1.0000\n O O4 1.0 0.919017 0.06845599999999996 0.296152 1.0000\n O O5 1.0 0.04915300000000004 0.740028 0.629781 1.0000\n O O6 1.0 0.549046 0.23982500000000004 0.629672 1.0000\n O O7 1.0 0.514207 0.618911 0.558896 1.0000\n O O8 1.0 0.014108000000000002 0.11873300000000002 0.558879 1.0000\n O O9 1.0 0.004332000000000009 0.326339 0.225641 1.0000\n O O10 1.0 0.504183 0.8263609999999999 0.225641 1.0000\n O O11 1.0 0.320483 0.8939159999999999 0.8925239999999999 1.0000\n O O12 1.0 0.82064 0.393993 0.892594 1.0000\n O O13 1.0 0.6505279999999999 0.928092 0.7070839999999999 1.0000\n O O14 1.0 0.150534 0.428053 0.707022 1.0000\n O O15 1.0 0.900218 0.751061 0.37414 1.0000\n O O16 1.0 0.400067 0.25097299999999995 0.3741319999999999 1.0000\n O O17 1.0 0.010055 0.881749 0.040685 1.0000\n O O18 1.0 0.510562 0.381547 0.040692 1.0000\n O O19 1.0 0.9256280000000001 0.618334 0.111489 1.0000\n O O20 1.0 0.425806 0.118206 0.111448 1.0000\n O O21 1.0 0.44305099999999986 0.8764619999999999 0.44454199999999994 1.0000\n O O22 1.0 0.9426399999999999 0.37627 0.444548 1.0000\n O O23 1.0 0.29729 0.172567 0.778067 1.0000\n O O24 1.0 0.797229 0.67252 0.778097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Si6Ni6O24In\n_chemical_formula_sum \"Li12 Si6 Ni6 O24 In1\"\n_cell_length_a 5.01778106\n_cell_length_b 8.691764240000001\n_cell_length_c 12.53414011\n_cell_angle_alpha 110.25805743\n_cell_angle_beta 101.56827368999998\n_cell_angle_gamma 89.99330671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.195867 0.509099 0.584786 1.0000\n Li Li2 1.0 0.696004 0.009035999999999985 0.584921 1.0000\n Li Li3 1.0 0.6824709999999999 0.8022249999999999 0.9184519999999999 1.0000\n Li Li4 1.0 0.1825780000000001 0.3023200000000001 0.918562 1.0000\n Li Li5 1.0 0.9994039999999998 0.5658610000000002 0.251718 1.0000\n Li Li6 1.0 0.499055 0.065796 0.25174 1.0000\n Li Li7 1.0 0.24616 0.710742 0.080523 1.0000\n Li Li8 1.0 0.746592 0.210676 0.080521 1.0000\n Li Li9 1.0 0.2767149999999998 0.935579 0.7476459999999999 1.0000\n Li Li10 1.0 0.7767109999999998 0.435422 0.747493 1.0000\n Li Li11 1.0 0.09810099999999997 0.9747440000000002 0.413871 1.0000\n Li Li12 1.0 0.5981309999999999 0.474823 0.4141079999999999 1.0000\n Si Si1 1.0 0.24999099999999996 0.239597 0.667584 1.0000\n Si Si2 1.0 0.750046 0.739671 0.667653 1.0000\n Si Si3 1.0 0.567746 0.756173 0.33419 1.0000\n Si Si4 1.0 0.067603 0.256119 0.334193 1.0000\n Si Si5 1.0 0.68358 0.505709 0.000919 1.0000\n Si Si6 1.0 0.183555 0.005671 0.00087 1.0000\n Ni Ni1 1.0 0.32586800000000005 0.356221 0.159764 1.0000\n Ni Ni2 1.0 0.209184 0.7312159999999999 0.493149 1.0000\n Ni Ni3 1.0 0.705056 0.152399 0.825936 1.0000\n Ni Ni4 1.0 0.824769 0.856445 0.159434 1.0000\n Ni Ni5 1.0 0.709087 0.23052699999999998 0.4927789999999999 1.0000\n Ni Ni6 1.0 0.20535100000000012 0.652224 0.825908 1.0000\n O O1 1.0 0.476006 0.635391 0.962688 1.0000\n O O2 1.0 0.9762069999999998 0.13540099999999977 0.9625659999999999 1.0000\n O O3 1.0 0.419346 0.5684880000000002 0.296226 1.0000\n O O4 1.0 0.919017 0.06845599999999996 0.296152 1.0000\n O O5 1.0 0.04915300000000004 0.740028 0.629781 1.0000\n O O6 1.0 0.549046 0.23982500000000004 0.629672 1.0000\n O O7 1.0 0.514207 0.618911 0.558896 1.0000\n O O8 1.0 0.014108000000000002 0.11873300000000002 0.558879 1.0000\n O O9 1.0 0.004332000000000009 0.326339 0.225641 1.0000\n O O10 1.0 0.504183 0.8263609999999999 0.225641 1.0000\n O O11 1.0 0.320483 0.8939159999999999 0.8925239999999999 1.0000\n O O12 1.0 0.82064 0.393993 0.892594 1.0000\n O O13 1.0 0.6505279999999999 0.928092 0.7070839999999999 1.0000\n O O14 1.0 0.150534 0.428053 0.707022 1.0000\n O O15 1.0 0.900218 0.751061 0.37414 1.0000\n O O16 1.0 0.400067 0.25097299999999995 0.3741319999999999 1.0000\n O O17 1.0 0.010055 0.881749 0.040685 1.0000\n O O18 1.0 0.510562 0.381547 0.040692 1.0000\n O O19 1.0 0.9256280000000001 0.618334 0.111489 1.0000\n O O20 1.0 0.425806 0.118206 0.111448 1.0000\n O O21 1.0 0.44305099999999986 0.8764619999999999 0.44454199999999994 1.0000\n O O22 1.0 0.9426399999999999 0.37627 0.444548 1.0000\n O O23 1.0 0.29729 0.172567 0.778067 1.0000\n O O24 1.0 0.797229 0.67252 0.778097 1.0000\n In In1 1.0 0.899000122 0.376802977 0.40375854400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1dfad64b-01a8-4f2e-b876-89e745924559", "mp_id": "mp-1037899", "action_prompt": "Insert a Ta atom in the line between atoms at indices 9 and 1, and the inserted atom must be 3.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg30NbO32\n_chemical_formula_sum \"Ca1 Mg30 Nb1 O32\"\n_cell_length_a 8.5899102\n_cell_length_b 8.59776736\n_cell_length_c 8.59776736\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2511055 0.2511055 1.0000\n Mg Mg8 1.0 0.0 0.2511055 0.7488945 1.0000\n Mg Mg9 1.0 0.0 0.7488945 0.2511055 1.0000\n Mg Mg10 1.0 0.0 0.7488945 0.7488945 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.2500816 0.2500816 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.2500816 0.7499184000000002 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7499184000000002 0.2500816 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7499184000000002 0.7499184000000002 1.0000\n Mg Mg15 1.0 0.25288847 0.0 0.2529016 1.0000\n Mg Mg16 1.0 0.25288847 0.0 0.7470984000000002 1.0000\n Mg Mg17 1.0 0.2518746 0.4999999999999999 0.2483056 1.0000\n Mg Mg18 1.0 0.2518746 0.4999999999999999 0.7516944000000001 1.0000\n Mg Mg19 1.0 0.74711153 0.0 0.2529016 1.0000\n Mg Mg20 1.0 0.74711153 0.0 0.7470984000000002 1.0000\n Mg Mg21 1.0 0.7481254 0.4999999999999999 0.2483056 1.0000\n Mg Mg22 1.0 0.7481254 0.4999999999999999 0.7516944000000001 1.0000\n Mg Mg23 1.0 0.25288847 0.2529016 0.0 1.0000\n Mg Mg24 1.0 0.2518746 0.2483056 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.25288847 0.7470984000000002 0.0 1.0000\n Mg Mg26 1.0 0.2518746 0.7516944000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.74711153 0.2529016 0.0 1.0000\n Mg Mg28 1.0 0.7481254 0.2483056 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.74711153 0.7470984000000002 0.0 1.0000\n Mg Mg30 1.0 0.7481254 0.7516944000000001 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26248313 0.0 0.0 1.0000\n O O2 1.0 0.25363561 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.25363561 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.26235538 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.73751687 0.0 0.0 1.0000\n O O6 1.0 0.74636439 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.74636439 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.73764462 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24961042 0.25008968 0.25008968 1.0000\n O O10 1.0 0.24961042 0.25008968 0.74991032 1.0000\n O O11 1.0 0.24961042 0.74991032 0.25008968 1.0000\n O O12 1.0 0.24961042 0.74991032 0.74991032 1.0000\n O O13 1.0 0.75038958 0.25008968 0.25008968 1.0000\n O O14 1.0 0.75038958 0.25008968 0.74991032 1.0000\n O O15 1.0 0.75038958 0.74991032 0.25008968 1.0000\n O O16 1.0 0.75038958 0.74991032 0.74991032 1.0000\n O O17 1.0 0.0 0.0 0.26117039 1.0000\n O O18 1.0 0.0 0.0 0.73882961 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.23919854000000002 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.76080146 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.2518433900000001 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74815661 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24890341 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.75109659 1.0000\n O O25 1.0 0.0 0.26117039 0.0 1.0000\n O O26 1.0 0.0 0.23919854000000002 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.73882961 0.0 1.0000\n O O28 1.0 0.0 0.76080146 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.2518433900000001 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.24890341 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74815661 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.75109659 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg30NbO32Ta\n_chemical_formula_sum \"Ca1 Mg30 Nb1 O32 Ta1\"\n_cell_length_a 8.5899102\n_cell_length_b 8.59776736\n_cell_length_c 8.59776736\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2511055 0.2511055 1.0000\n Mg Mg8 1.0 0.0 0.2511055 0.7488945 1.0000\n Mg Mg9 1.0 0.0 0.7488945 0.2511055 1.0000\n Mg Mg10 1.0 0.0 0.7488945 0.7488945 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.2500816 0.2500816 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.2500816 0.7499184000000002 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7499184000000002 0.2500816 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7499184000000002 0.7499184000000002 1.0000\n Mg Mg15 1.0 0.25288847 0.0 0.2529016 1.0000\n Mg Mg16 1.0 0.25288847 0.0 0.7470984000000002 1.0000\n Mg Mg17 1.0 0.2518746 0.4999999999999999 0.2483056 1.0000\n Mg Mg18 1.0 0.2518746 0.4999999999999999 0.7516944000000001 1.0000\n Mg Mg19 1.0 0.74711153 0.0 0.2529016 1.0000\n Mg Mg20 1.0 0.74711153 0.0 0.7470984000000002 1.0000\n Mg Mg21 1.0 0.7481254 0.4999999999999999 0.2483056 1.0000\n Mg Mg22 1.0 0.7481254 0.4999999999999999 0.7516944000000001 1.0000\n Mg Mg23 1.0 0.25288847 0.2529016 0.0 1.0000\n Mg Mg24 1.0 0.2518746 0.2483056 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.25288847 0.7470984000000002 0.0 1.0000\n Mg Mg26 1.0 0.2518746 0.7516944000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.74711153 0.2529016 0.0 1.0000\n Mg Mg28 1.0 0.7481254 0.2483056 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.74711153 0.7470984000000002 0.0 1.0000\n Mg Mg30 1.0 0.7481254 0.7516944000000001 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26248313 0.0 0.0 1.0000\n O O2 1.0 0.25363561 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.25363561 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.26235538 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.73751687 0.0 0.0 1.0000\n O O6 1.0 0.74636439 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.74636439 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.73764462 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24961042 0.25008968 0.25008968 1.0000\n O O10 1.0 0.24961042 0.25008968 0.74991032 1.0000\n O O11 1.0 0.24961042 0.74991032 0.25008968 1.0000\n O O12 1.0 0.24961042 0.74991032 0.74991032 1.0000\n O O13 1.0 0.75038958 0.25008968 0.25008968 1.0000\n O O14 1.0 0.75038958 0.25008968 0.74991032 1.0000\n O O15 1.0 0.75038958 0.74991032 0.25008968 1.0000\n O O16 1.0 0.75038958 0.74991032 0.74991032 1.0000\n O O17 1.0 0.0 0.0 0.26117039 1.0000\n O O18 1.0 0.0 0.0 0.73882961 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.23919854000000002 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.76080146 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.2518433900000001 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74815661 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24890341 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.75109659 1.0000\n O O25 1.0 0.0 0.26117039 0.0 1.0000\n O O26 1.0 0.0 0.23919854000000002 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.73882961 0.0 1.0000\n O O28 1.0 0.0 0.76080146 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.2518433900000001 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.24890341 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74815661 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.75109659 0.4999999999999999 1.0000\n Ta Ta1 1.0 0.0 0.348984837 0.38401516299999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e76fc01-1b1c-49c5-9b8d-e862ba3f5112", "mp_id": "mp-1041312", "action_prompt": "Insert a La atom in the line between atoms at indices 9 and 4, and the inserted atom must be 3.40 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMn4O8\n_chemical_formula_sum \"Ba1 Mn4 O8\"\n_cell_length_a 5.64584012\n_cell_length_b 5.64584012\n_cell_length_c 7.772888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000136000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.758223 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.758223 1.0000\n Mn Mn3 1.0 0.333333 0.666667 0.241777 1.0000\n Mn Mn4 1.0 0.666667 0.333333 0.241777 1.0000\n O O1 1.0 0.359736 0.359736 0.714546 1.0000\n O O2 1.0 0.640264 0.0 0.714546 1.0000\n O O3 1.0 0.0 0.640264 0.714546 1.0000\n O O4 1.0 0.640264 0.640264 0.285454 1.0000\n O O5 1.0 0.0 0.359736 0.285454 1.0000\n O O6 1.0 0.359736 0.0 0.285454 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMn4O8La\n_chemical_formula_sum \"Ba1 Mn4 O8 La1\"\n_cell_length_a 5.64584012\n_cell_length_b 5.64584012\n_cell_length_c 7.772888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000136000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.758223 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.758223 1.0000\n Mn Mn3 1.0 0.333333 0.666667 0.241777 1.0000\n Mn Mn4 1.0 0.666667 0.333333 0.241777 1.0000\n O O1 1.0 0.359736 0.359736 0.714546 1.0000\n O O2 1.0 0.640264 0.0 0.714546 1.0000\n O O3 1.0 0.0 0.640264 0.714546 1.0000\n O O4 1.0 0.640264 0.640264 0.285454 1.0000\n O O5 1.0 0.0 0.359736 0.285454 1.0000\n O O6 1.0 0.359736 0.0 0.285454 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.666667 0.333333 0.0 1.0000\n La La1 1.0 0.5880002940000001 0.336448554 0.24693088599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9e93869-6194-4c4b-80dc-f5fd63100966", "mp_id": "mp-1027815", "action_prompt": "Insert a Dy atom in the line between atoms at indices 11 and 7, and the inserted atom must be 2.15 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Co\n_chemical_formula_sum \"K1 Mg14 Co1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14CoDy\n_chemical_formula_sum \"K1 Mg14 Co1 Dy1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n Dy Dy1 1.0 0.5023903203200001 0.17076155 0.34578436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "234e796a-057f-4544-adb8-dac679d4ce1f", "mp_id": "mp-1188970", "action_prompt": "Insert a Te atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.69 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2CdFeC6N6\n_chemical_formula_sum \"Cs2 Cd1 Fe1 C6 N6\"\n_cell_length_a 7.63005128\n_cell_length_b 7.630051280000001\n_cell_length_c 7.630051280000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000007 0.7499999999999998 0.75 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Cd Cd1 1.0 0.5000000000000003 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.825576 0.17442399999999988 0.174424 1.0000\n C C2 1.0 0.8255760000000002 0.8255759999999996 0.174424 1.0000\n C C3 1.0 0.17442400000000022 0.8255759999999996 0.174424 1.0000\n C C4 1.0 0.17442399999999997 0.17442400000000002 0.825576 1.0000\n C C5 1.0 0.8255760000000001 0.17442400000000002 0.825576 1.0000\n C C6 1.0 0.17442400000000008 0.8255760000000001 0.825576 1.0000\n N N1 1.0 0.7161420000000003 0.28385799999999994 0.283858 1.0000\n N N2 1.0 0.7161420000000004 0.7161419999999997 0.283858 1.0000\n N N3 1.0 0.2838580000000001 0.7161419999999997 0.283858 1.0000\n N N4 1.0 0.2838580000000003 0.283858 0.716142 1.0000\n N N5 1.0 0.716142 0.283858 0.716142 1.0000\n N N6 1.0 0.28385800000000017 0.7161419999999998 0.716142 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2CdFeC6N6Te\n_chemical_formula_sum \"Cs2 Cd1 Fe1 C6 N6 Te1\"\n_cell_length_a 7.63005128\n_cell_length_b 7.630051280000001\n_cell_length_c 7.630051280000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000007 0.7499999999999998 0.75 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Cd Cd1 1.0 0.5000000000000003 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.825576 0.17442399999999988 0.174424 1.0000\n C C2 1.0 0.8255760000000002 0.8255759999999996 0.174424 1.0000\n C C3 1.0 0.17442400000000022 0.8255759999999996 0.174424 1.0000\n C C4 1.0 0.17442399999999997 0.17442400000000002 0.825576 1.0000\n C C5 1.0 0.8255760000000001 0.17442400000000002 0.825576 1.0000\n C C6 1.0 0.17442400000000008 0.8255760000000001 0.825576 1.0000\n N N1 1.0 0.7161420000000003 0.28385799999999994 0.283858 1.0000\n N N2 1.0 0.7161420000000004 0.7161419999999997 0.283858 1.0000\n N N3 1.0 0.2838580000000001 0.7161419999999997 0.283858 1.0000\n N N4 1.0 0.2838580000000003 0.283858 0.716142 1.0000\n N N5 1.0 0.716142 0.283858 0.716142 1.0000\n N N6 1.0 0.28385800000000017 0.7161419999999998 0.716142 1.0000\n Te Te1 1.0 0.6562706660000003 0.34372933399999994 0.34372933399999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ea870d5-3c03-4edc-8189-cefe988193e8", "mp_id": "mp-1216279", "action_prompt": "Insert a Os atom in the line between atoms at indices 9 and 17, and the inserted atom must be 1.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ga17Pt5\n_chemical_formula_sum \"Y6 Ga17 Pt5\"\n_cell_length_a 8.11900182\n_cell_length_b 8.11900182\n_cell_length_c 15.63976875\n_cell_angle_alpha 77.19919537\n_cell_angle_beta 77.19919537\n_cell_angle_gamma 31.01343326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7502169999999999 0.750217 0.747942 1.0000\n Y Y2 1.0 0.24978300000000006 0.249783 0.252058 1.0000\n Y Y3 1.0 0.8985739999999991 0.8985740000000005 0.900225 1.0000\n Y Y4 1.0 0.4059889999999998 0.405989 0.403097 1.0000\n Y Y5 1.0 0.5940109999999997 0.5940110000000003 0.596903 1.0000\n Y Y6 1.0 0.10142599999999999 0.10142600000000002 0.09977499999999996 1.0000\n Ga Ga1 1.0 0.679198 0.6791980000000002 0.9609229999999996 1.0000\n Ga Ga2 1.0 0.1729229999999999 0.17292300000000002 0.459294 1.0000\n Ga Ga3 1.0 0.827077 0.827077 0.540706 1.0000\n Ga Ga4 1.0 0.32080200000000003 0.320802 0.039077 1.0000\n Ga Ga5 1.0 0.957632 0.957632 0.673436 1.0000\n Ga Ga6 1.0 0.460242 0.46024200000000004 0.17817599999999992 1.0000\n Ga Ga7 1.0 0.5397579999999994 0.539758 0.821824 1.0000\n Ga Ga8 1.0 0.042367999999999975 0.04236800000000004 0.326564 1.0000\n Ga Ga9 1.0 0.23309999999999997 0.23310000000000003 0.603643 1.0000\n Ga Ga10 1.0 0.739396 0.739396 0.107613 1.0000\n Ga Ga11 1.0 0.2606039999999997 0.260604 0.892387 1.0000\n Ga Ga12 1.0 0.7669 0.7669 0.396357 1.0000\n Ga Ga13 1.0 0.10285299999999994 0.102853 0.737369 1.0000\n Ga Ga14 1.0 0.60721 0.60721 0.23430099999999993 1.0000\n Ga Ga15 1.0 0.39278999999999964 0.3927900000000001 0.765699 1.0000\n Ga Ga16 1.0 0.897147 0.8971469999999999 0.262631 1.0000\n Ga Ga17 1.0 0.5 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.39600999999999986 0.3960099999999999 0.602415 1.0000\n Pt Pt2 1.0 0.9070459999999998 0.9070460000000004 0.094291 1.0000\n Pt Pt3 1.0 0.09295399999999995 0.09295400000000001 0.905709 1.0000\n Pt Pt4 1.0 0.6039899999999997 0.6039900000000002 0.397585 1.0000\n Pt Pt5 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ga17Pt5Os\n_chemical_formula_sum \"Y6 Ga17 Pt5 Os1\"\n_cell_length_a 8.11900182\n_cell_length_b 8.11900182\n_cell_length_c 15.63976875\n_cell_angle_alpha 77.19919537\n_cell_angle_beta 77.19919537\n_cell_angle_gamma 31.01343326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7502169999999999 0.750217 0.747942 1.0000\n Y Y2 1.0 0.24978300000000006 0.249783 0.252058 1.0000\n Y Y3 1.0 0.8985739999999991 0.8985740000000005 0.900225 1.0000\n Y Y4 1.0 0.4059889999999998 0.405989 0.403097 1.0000\n Y Y5 1.0 0.5940109999999997 0.5940110000000003 0.596903 1.0000\n Y Y6 1.0 0.10142599999999999 0.10142600000000002 0.09977499999999996 1.0000\n Ga Ga1 1.0 0.679198 0.6791980000000002 0.9609229999999996 1.0000\n Ga Ga2 1.0 0.1729229999999999 0.17292300000000002 0.459294 1.0000\n Ga Ga3 1.0 0.827077 0.827077 0.540706 1.0000\n Ga Ga4 1.0 0.32080200000000003 0.320802 0.039077 1.0000\n Ga Ga5 1.0 0.957632 0.957632 0.673436 1.0000\n Ga Ga6 1.0 0.460242 0.46024200000000004 0.17817599999999992 1.0000\n Ga Ga7 1.0 0.5397579999999994 0.539758 0.821824 1.0000\n Ga Ga8 1.0 0.042367999999999975 0.04236800000000004 0.326564 1.0000\n Ga Ga9 1.0 0.23309999999999997 0.23310000000000003 0.603643 1.0000\n Ga Ga10 1.0 0.739396 0.739396 0.107613 1.0000\n Ga Ga11 1.0 0.2606039999999997 0.260604 0.892387 1.0000\n Ga Ga12 1.0 0.7669 0.7669 0.396357 1.0000\n Ga Ga13 1.0 0.10285299999999994 0.102853 0.737369 1.0000\n Ga Ga14 1.0 0.60721 0.60721 0.23430099999999993 1.0000\n Ga Ga15 1.0 0.39278999999999964 0.3927900000000001 0.765699 1.0000\n Ga Ga16 1.0 0.897147 0.8971469999999999 0.262631 1.0000\n Ga Ga17 1.0 0.5 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.39600999999999986 0.3960099999999999 0.602415 1.0000\n Pt Pt2 1.0 0.9070459999999998 0.9070460000000004 0.094291 1.0000\n Pt Pt3 1.0 0.09295399999999995 0.09295400000000001 0.905709 1.0000\n Pt Pt4 1.0 0.6039899999999997 0.6039900000000002 0.397585 1.0000\n Pt Pt5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Os Os1 1.0 0.39083938600000007 0.390839386 0.09516996000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32e0ca4f-acb5-49f5-8a73-8d51958a3c90", "mp_id": "mp-1247128", "action_prompt": "Insert a Fr atom in the line between atoms at indices 9 and 3, and the inserted atom must be 0.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmMg2Cr3S8\n_chemical_formula_sum \"Sm1 Mg2 Cr3 S8\"\n_cell_length_a 7.47872266\n_cell_length_b 7.49320347\n_cell_length_c 7.493654620000001\n_cell_angle_alpha 58.93402922\n_cell_angle_beta 58.83723436\n_cell_angle_gamma 58.83750572999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.499999 0.499984 0.500028 1.0000\n Mg Mg1 1.0 0.875003 0.8754469999999999 0.8754520000000001 1.0000\n Mg Mg2 1.0 0.12497699999999999 0.124544 0.12455999999999999 1.0000\n Cr Cr1 1.0 0.499981 0.500016 2.6e-05 1.0000\n Cr Cr2 1.0 0.9999729999999999 0.499992 0.500064 1.0000\n Cr Cr3 1.0 0.499987 0.999984 0.49982699999999997 1.0000\n S S1 1.0 0.7364520000000001 0.7367549999999999 0.736789 1.0000\n S S2 1.0 0.24138900000000005 0.2415059999999999 0.722019 1.0000\n S S3 1.0 0.2414309999999999 0.7220400000000001 0.241473 1.0000\n S S4 1.0 0.721238 0.241539 0.24155099999999996 1.0000\n S S5 1.0 0.7586159999999998 0.27800699999999995 0.7584890000000001 1.0000\n S S6 1.0 0.278778 0.758452 0.758472 1.0000\n S S7 1.0 0.2635959999999999 0.263204 0.263259 1.0000\n S S8 1.0 0.7585850000000001 0.7585279999999999 0.277991 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmMg2Cr3S8Fr\n_chemical_formula_sum \"Sm1 Mg2 Cr3 S8 Fr1\"\n_cell_length_a 7.47872266\n_cell_length_b 7.49320347\n_cell_length_c 7.493654620000001\n_cell_angle_alpha 58.93402922\n_cell_angle_beta 58.83723436\n_cell_angle_gamma 58.83750572999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.499999 0.499984 0.500028 1.0000\n Mg Mg1 1.0 0.875003 0.8754469999999999 0.8754520000000001 1.0000\n Mg Mg2 1.0 0.12497699999999999 0.124544 0.12455999999999999 1.0000\n Cr Cr1 1.0 0.499981 0.500016 2.6e-05 1.0000\n Cr Cr2 1.0 0.9999729999999999 0.499992 0.500064 1.0000\n Cr Cr3 1.0 0.499987 0.999984 0.49982699999999997 1.0000\n S S1 1.0 0.7364520000000001 0.7367549999999999 0.736789 1.0000\n S S2 1.0 0.24138900000000005 0.2415059999999999 0.722019 1.0000\n S S3 1.0 0.2414309999999999 0.7220400000000001 0.241473 1.0000\n S S4 1.0 0.721238 0.241539 0.24155099999999996 1.0000\n S S5 1.0 0.7586159999999998 0.27800699999999995 0.7584890000000001 1.0000\n S S6 1.0 0.278778 0.758452 0.758472 1.0000\n S S7 1.0 0.2635959999999999 0.263204 0.263259 1.0000\n S S8 1.0 0.7585850000000001 0.7585279999999999 0.277991 1.0000\n Fr Fr1 1.0 0.672118946 0.298920894 0.18793244999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43c5f180-1661-42cb-a348-a44c344cfb2b", "mp_id": "mp-1349418", "action_prompt": "Insert a Mn atom in the line between atoms at indices 8 and 18, and the inserted atom must be 1.11 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Mo12O28\n_chemical_formula_sum \"Mg4 Mo12 O28\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Mo12O28Mn\n_chemical_formula_sum \"Mg4 Mo12 O28 Mn1\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n Mn Mn1 1.0 0.8322150399999999 0.7575903200000002 0.31893484 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79350f1e-0a17-49fe-9f0c-faf7509e7de4", "mp_id": "mp-1222315", "action_prompt": "Insert a Og atom in the line between atoms at indices 1 and 4, and the inserted atom must be 3.05 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiLaTi2O6\n_chemical_formula_sum \"Li1 La1 Ti2 O6\"\n_cell_length_a 5.50131621\n_cell_length_b 5.50131621\n_cell_length_c 5.50131621\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n La La1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ti Ti2 1.0 0.7499999999999999 0.75 0.75 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O3 1.0 0.0 2.3303061945892207e-17 0.4999999999999999 1.0000\n O O4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.4999999999999999 2.3303061945892207e-17 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiLaTi2O6Og\n_chemical_formula_sum \"Li1 La1 Ti2 O6 Og1\"\n_cell_length_a 5.50131621\n_cell_length_b 5.50131621\n_cell_length_c 5.50131621\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n La La1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ti Ti2 1.0 0.7499999999999999 0.75 0.75 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O3 1.0 0.0 2.3303061945892207e-17 0.4999999999999999 1.0000\n O O4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.4999999999999999 2.3303061945892207e-17 0.4999999999999999 1.0000\n Og Og1 1.0 0.4999999999999999 0.1795 0.17949999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2597ebfc-ad0a-443f-9e39-9d3963ca38f6", "mp_id": "mp-556015", "action_prompt": "Insert a Bh atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.58 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy18Sb10O10\n_chemical_formula_sum \"Dy18 Sb10 O10\"\n_cell_length_a 9.875127\n_cell_length_b 9.875127\n_cell_length_c 8.87761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49999999999999994 0.0 0.6723139999999999 1.0000\n Dy Dy2 1.0 0.794553 0.104628 0.341736 1.0000\n Dy Dy3 1.0 0.274089 0.082607 0.0017970000000000002 1.0000\n Dy Dy4 1.0 0.582607 0.225911 0.0017970000000000002 1.0000\n Dy Dy5 1.0 0.20544699999999996 0.8953720000000001 0.341736 1.0000\n Dy Dy6 1.0 0.604628 0.705447 0.341736 1.0000\n Dy Dy7 1.0 0.294553 0.604628 0.658264 1.0000\n Dy Dy8 1.0 0.41739299999999996 0.774089 0.0017970000000000002 1.0000\n Dy Dy9 1.0 0.225911 0.41739299999999996 0.998203 1.0000\n Dy Dy10 1.0 0.8953720000000001 0.794553 0.658264 1.0000\n Dy Dy11 1.0 0.0 0.49999999999999994 0.327686 1.0000\n Dy Dy12 1.0 0.082607 0.725911 0.998203 1.0000\n Dy Dy13 1.0 0.917393 0.274089 0.998203 1.0000\n Dy Dy14 1.0 0.774089 0.582607 0.998203 1.0000\n Dy Dy15 1.0 0.725911 0.917393 0.0017970000000000002 1.0000\n Dy Dy16 1.0 0.395372 0.294553 0.341736 1.0000\n Dy Dy17 1.0 0.705447 0.395372 0.658264 1.0000\n Dy Dy18 1.0 0.104628 0.20544699999999996 0.658264 1.0000\n Sb Sb1 1.0 0.595522 0.695432 0.698239 1.0000\n Sb Sb2 1.0 0.904478 0.804568 0.301761 1.0000\n Sb Sb3 1.0 0.695432 0.404478 0.301761 1.0000\n Sb Sb4 1.0 0.0 0.49999999999999994 0.6814639999999997 1.0000\n Sb Sb5 1.0 0.304568 0.595522 0.301761 1.0000\n Sb Sb6 1.0 0.804568 0.095522 0.698239 1.0000\n Sb Sb7 1.0 0.404478 0.304568 0.698239 1.0000\n Sb Sb8 1.0 0.195432 0.904478 0.698239 1.0000\n Sb Sb9 1.0 0.095522 0.195432 0.301761 1.0000\n Sb Sb10 1.0 0.49999999999999994 0.0 0.318536 1.0000\n O O1 1.0 0.22491200000000003 0.8799100000000001 0.086834 1.0000\n O O2 1.0 0.275088 0.62009 0.913166 1.0000\n O O3 1.0 0.12009000000000002 0.22491200000000003 0.913166 1.0000\n O O4 1.0 0.8799100000000001 0.775088 0.913166 1.0000\n O O5 1.0 0.724912 0.37991 0.913166 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.936184 1.0000\n O O7 1.0 0.775088 0.12009000000000002 0.086834 1.0000\n O O8 1.0 0.0 0.49999999999999994 0.06381599999999998 1.0000\n O O9 1.0 0.37991 0.275088 0.086834 1.0000\n O O10 1.0 0.62009 0.724912 0.086834 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy18Sb10O10Bh\n_chemical_formula_sum \"Dy18 Sb10 O10 Bh1\"\n_cell_length_a 9.875127\n_cell_length_b 9.875127\n_cell_length_c 8.87761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.49999999999999994 0.0 0.6723139999999999 1.0000\n Dy Dy2 1.0 0.794553 0.104628 0.341736 1.0000\n Dy Dy3 1.0 0.274089 0.082607 0.0017970000000000002 1.0000\n Dy Dy4 1.0 0.582607 0.225911 0.0017970000000000002 1.0000\n Dy Dy5 1.0 0.20544699999999996 0.8953720000000001 0.341736 1.0000\n Dy Dy6 1.0 0.604628 0.705447 0.341736 1.0000\n Dy Dy7 1.0 0.294553 0.604628 0.658264 1.0000\n Dy Dy8 1.0 0.41739299999999996 0.774089 0.0017970000000000002 1.0000\n Dy Dy9 1.0 0.225911 0.41739299999999996 0.998203 1.0000\n Dy Dy10 1.0 0.8953720000000001 0.794553 0.658264 1.0000\n Dy Dy11 1.0 0.0 0.49999999999999994 0.327686 1.0000\n Dy Dy12 1.0 0.082607 0.725911 0.998203 1.0000\n Dy Dy13 1.0 0.917393 0.274089 0.998203 1.0000\n Dy Dy14 1.0 0.774089 0.582607 0.998203 1.0000\n Dy Dy15 1.0 0.725911 0.917393 0.0017970000000000002 1.0000\n Dy Dy16 1.0 0.395372 0.294553 0.341736 1.0000\n Dy Dy17 1.0 0.705447 0.395372 0.658264 1.0000\n Dy Dy18 1.0 0.104628 0.20544699999999996 0.658264 1.0000\n Sb Sb1 1.0 0.595522 0.695432 0.698239 1.0000\n Sb Sb2 1.0 0.904478 0.804568 0.301761 1.0000\n Sb Sb3 1.0 0.695432 0.404478 0.301761 1.0000\n Sb Sb4 1.0 0.0 0.49999999999999994 0.6814639999999997 1.0000\n Sb Sb5 1.0 0.304568 0.595522 0.301761 1.0000\n Sb Sb6 1.0 0.804568 0.095522 0.698239 1.0000\n Sb Sb7 1.0 0.404478 0.304568 0.698239 1.0000\n Sb Sb8 1.0 0.195432 0.904478 0.698239 1.0000\n Sb Sb9 1.0 0.095522 0.195432 0.301761 1.0000\n Sb Sb10 1.0 0.49999999999999994 0.0 0.318536 1.0000\n O O1 1.0 0.22491200000000003 0.8799100000000001 0.086834 1.0000\n O O2 1.0 0.275088 0.62009 0.913166 1.0000\n O O3 1.0 0.12009000000000002 0.22491200000000003 0.913166 1.0000\n O O4 1.0 0.8799100000000001 0.775088 0.913166 1.0000\n O O5 1.0 0.724912 0.37991 0.913166 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.936184 1.0000\n O O7 1.0 0.775088 0.12009000000000002 0.086834 1.0000\n O O8 1.0 0.0 0.49999999999999994 0.06381599999999998 1.0000\n O O9 1.0 0.37991 0.275088 0.086834 1.0000\n O O10 1.0 0.62009 0.724912 0.086834 1.0000\n Bh Bh1 1.0 0.36911121 0.8175027500000001 0.341736 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a605b176-983b-48bd-a196-3ef6db588612", "mp_id": "mp-730460", "action_prompt": "Insert a Kr atom in the line between atoms at indices 39 and 6, and the inserted atom must be 3.30 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10H6C8O24\n_chemical_formula_sum \"Na10 H6 C8 O24\"\n_cell_length_a 3.40453221\n_cell_length_b 9.99076164\n_cell_length_c 15.456632970000001\n_cell_angle_alpha 107.73262794999998\n_cell_angle_beta 95.45983126000002\n_cell_angle_gamma 94.88552754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2143113200000001 0.32553352999999996 0.95179634 1.0000\n Na Na2 1.0 0.7856886800000001 0.67446647 0.04820366 1.0000\n Na Na3 1.0 0.18679619999999988 0.81863313 0.9018205399999998 1.0000\n Na Na4 1.0 0.8132038000000003 0.18136686999999999 0.09817945999999995 1.0000\n Na Na5 1.0 0.8171036999999999 0.28299800999999997 0.72106999 1.0000\n Na Na6 1.0 0.18289630000000004 0.71700199 0.27893001 1.0000\n Na Na7 1.0 0.5790646900000003 0.7863652899999998 0.69273145 1.0000\n Na Na8 1.0 0.42093531 0.21363470999999995 0.30726855 1.0000\n Na Na9 1.0 0.22650454999999997 0.25203121999999994 0.52317453 1.0000\n Na Na10 1.0 0.77349545 0.74796878 0.47682547 1.0000\n H H1 1.0 0.26446202 0.5302254199999998 0.74811489 1.0000\n H H2 1.0 0.73553798 0.4697745799999999 0.25188511 1.0000\n H H3 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n H H4 1.0 0.003745329999999988 0.04655263999999997 0.75712151 1.0000\n H H5 1.0 0.99625467 0.95344736 0.24287849 1.0000\n H H6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.58382196 0.5243190799999999 0.8613253399999999 1.0000\n C C2 1.0 0.41617804 0.47568091999999995 0.13867466 1.0000\n C C3 1.0 0.8606480299999999 0.5318265899999999 0.6229876599999999 1.0000\n C C4 1.0 0.13935197 0.46817341 0.37701234 1.0000\n C C5 1.0 0.7592893400000001 0.06357956000000001 0.86982195 1.0000\n C C6 1.0 0.24071066000000005 0.93642044 0.13017805 1.0000\n C C7 1.0 0.24090353 0.00400132999999997 0.6183314499999999 1.0000\n C C8 1.0 0.75909647 0.9959986699999999 0.38166855 1.0000\n O O1 1.0 0.7182191100000002 0.4435111499999999 0.90274079 1.0000\n O O2 1.0 0.28178089 0.55648885 0.09725920999999997 1.0000\n O O3 1.0 0.6285375 0.6577583999999997 0.89113619 1.0000\n O O4 1.0 0.37146250000000014 0.3422416 0.10886381 1.0000\n O O5 1.0 0.37531449 0.45893221 0.77773172 1.0000\n O O6 1.0 0.62468551 0.54106779 0.22226827999999998 1.0000\n O O7 1.0 0.05967344999999998 0.61782613 0.69730344 1.0000\n O O8 1.0 0.94032655 0.38217387 0.30269656 1.0000\n O O9 1.0 0.8166715599999999 0.39863677999999975 0.6055790399999996 1.0000\n O O10 1.0 0.1833284400000001 0.6013632199999999 0.39442095999999993 1.0000\n O O11 1.0 0.69145119 0.58977881 0.56496239 1.0000\n O O12 1.0 0.30854881 0.41022118999999996 0.43503760999999996 1.0000\n O O13 1.0 0.68713601 0.1485605099999999 0.94375812 1.0000\n O O14 1.0 0.31286399 0.8514394899999999 0.05624188 1.0000\n O O15 1.0 0.6955350300000004 0.929842 0.84573661 1.0000\n O O16 1.0 0.30446497 0.07015799999999996 0.15426338999999994 1.0000\n O O17 1.0 0.92709954 0.12329790000000002 0.81190489 1.0000\n O O18 1.0 0.07290045999999994 0.8767021 0.18809510999999993 1.0000\n O O19 1.0 0.11092249000000001 0.93709869 0.6710358 1.0000\n O O20 1.0 0.8890775100000001 0.06290131000000003 0.3289642 1.0000\n O O21 1.0 0.26008523 0.13728671 0.63734395 1.0000\n O O22 1.0 0.7399147700000003 0.8627132899999999 0.36265604999999995 1.0000\n O O23 1.0 0.35555958000000004 0.92650054 0.54124878 1.0000\n O O24 1.0 0.6444404200000002 0.07349946 0.45875122 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10H6C8O24Kr\n_chemical_formula_sum \"Na10 H6 C8 O24 Kr1\"\n_cell_length_a 3.40453221\n_cell_length_b 9.99076164\n_cell_length_c 15.456632970000001\n_cell_angle_alpha 107.73262794999998\n_cell_angle_beta 95.45983126000002\n_cell_angle_gamma 94.88552754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2143113200000001 0.32553352999999996 0.95179634 1.0000\n Na Na2 1.0 0.7856886800000001 0.67446647 0.04820366 1.0000\n Na Na3 1.0 0.18679619999999988 0.81863313 0.9018205399999998 1.0000\n Na Na4 1.0 0.8132038000000003 0.18136686999999999 0.09817945999999995 1.0000\n Na Na5 1.0 0.8171036999999999 0.28299800999999997 0.72106999 1.0000\n Na Na6 1.0 0.18289630000000004 0.71700199 0.27893001 1.0000\n Na Na7 1.0 0.5790646900000003 0.7863652899999998 0.69273145 1.0000\n Na Na8 1.0 0.42093531 0.21363470999999995 0.30726855 1.0000\n Na Na9 1.0 0.22650454999999997 0.25203121999999994 0.52317453 1.0000\n Na Na10 1.0 0.77349545 0.74796878 0.47682547 1.0000\n H H1 1.0 0.26446202 0.5302254199999998 0.74811489 1.0000\n H H2 1.0 0.73553798 0.4697745799999999 0.25188511 1.0000\n H H3 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n H H4 1.0 0.003745329999999988 0.04655263999999997 0.75712151 1.0000\n H H5 1.0 0.99625467 0.95344736 0.24287849 1.0000\n H H6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.58382196 0.5243190799999999 0.8613253399999999 1.0000\n C C2 1.0 0.41617804 0.47568091999999995 0.13867466 1.0000\n C C3 1.0 0.8606480299999999 0.5318265899999999 0.6229876599999999 1.0000\n C C4 1.0 0.13935197 0.46817341 0.37701234 1.0000\n C C5 1.0 0.7592893400000001 0.06357956000000001 0.86982195 1.0000\n C C6 1.0 0.24071066000000005 0.93642044 0.13017805 1.0000\n C C7 1.0 0.24090353 0.00400132999999997 0.6183314499999999 1.0000\n C C8 1.0 0.75909647 0.9959986699999999 0.38166855 1.0000\n O O1 1.0 0.7182191100000002 0.4435111499999999 0.90274079 1.0000\n O O2 1.0 0.28178089 0.55648885 0.09725920999999997 1.0000\n O O3 1.0 0.6285375 0.6577583999999997 0.89113619 1.0000\n O O4 1.0 0.37146250000000014 0.3422416 0.10886381 1.0000\n O O5 1.0 0.37531449 0.45893221 0.77773172 1.0000\n O O6 1.0 0.62468551 0.54106779 0.22226827999999998 1.0000\n O O7 1.0 0.05967344999999998 0.61782613 0.69730344 1.0000\n O O8 1.0 0.94032655 0.38217387 0.30269656 1.0000\n O O9 1.0 0.8166715599999999 0.39863677999999975 0.6055790399999996 1.0000\n O O10 1.0 0.1833284400000001 0.6013632199999999 0.39442095999999993 1.0000\n O O11 1.0 0.69145119 0.58977881 0.56496239 1.0000\n O O12 1.0 0.30854881 0.41022118999999996 0.43503760999999996 1.0000\n O O13 1.0 0.68713601 0.1485605099999999 0.94375812 1.0000\n O O14 1.0 0.31286399 0.8514394899999999 0.05624188 1.0000\n O O15 1.0 0.6955350300000004 0.929842 0.84573661 1.0000\n O O16 1.0 0.30446497 0.07015799999999996 0.15426338999999994 1.0000\n O O17 1.0 0.92709954 0.12329790000000002 0.81190489 1.0000\n O O18 1.0 0.07290045999999994 0.8767021 0.18809510999999993 1.0000\n O O19 1.0 0.11092249000000001 0.93709869 0.6710358 1.0000\n O O20 1.0 0.8890775100000001 0.06290131000000003 0.3289642 1.0000\n O O21 1.0 0.26008523 0.13728671 0.63734395 1.0000\n O O22 1.0 0.7399147700000003 0.8627132899999999 0.36265604999999995 1.0000\n O O23 1.0 0.35555958000000004 0.92650054 0.54124878 1.0000\n O O24 1.0 0.6444404200000002 0.07349946 0.45875122 1.0000\n Kr Kr1 1.0 0.40414466836 0.33014124626999986 0.34972729578 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ebb7eab-f770-4288-acd7-4b9435df50db", "mp_id": "mp-19484", "action_prompt": "Insert a Ds atom in the line between atoms at indices 40 and 9, and the inserted atom must be 0.60 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28\n_chemical_formula_sum \"Ba4 Ca4 V8 O28\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28Ds\n_chemical_formula_sum \"Ba4 Ca4 V8 O28 Ds1\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n Ds Ds1 1.0 0.25 0.553202598 0.247087388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa0726e4-e29c-4ded-a177-f26ab2213c16", "mp_id": "mp-1376216", "action_prompt": "Insert a P atom in the line between atoms at indices 18 and 1, and the inserted atom must be 1.85 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4V8O16\n_chemical_formula_sum \"Mg4 V8 O16\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4V8O16P\n_chemical_formula_sum \"Mg4 V8 O16 P1\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n P P1 1.0 0.25 0.19789464499999995 0.685139775 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f65f1f8e-bfd5-40af-8d4e-d20941996820", "mp_id": "mp-1045114", "action_prompt": "Insert a Bh atom in the line between atoms at indices 13 and 8, and the inserted atom must be 3.69 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16Bh\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16 Bh1\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n Bh Bh1 1.0 0.7176973800000003 0.5166355600000002 0.8621875 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c64d743-7155-4afd-8d69-0ac591353fef", "mp_id": "mp-758643", "action_prompt": "Insert a Rg atom in the line between atoms at indices 31 and 21, and the inserted atom must be 1.60 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4C8O24\n_chemical_formula_sum \"V4 C8 O24\"\n_cell_length_a 7.134126\n_cell_length_b 7.605943\n_cell_length_c 9.237958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.736668 0.144524 0.370591 1.0000\n V V2 1.0 0.23666799999999993 0.355476 0.870591 1.0000\n V V3 1.0 0.7633319999999999 0.644524 0.370591 1.0000\n V V4 1.0 0.263332 0.855476 0.870591 1.0000\n C C1 1.0 0.075015 0.219468 0.5948669999999999 1.0000\n C C2 1.0 0.9213249999999996 0.246371 0.098824 1.0000\n C C3 1.0 0.421325 0.253629 0.598824 1.0000\n C C4 1.0 0.5750149999999997 0.280532 0.094867 1.0000\n C C5 1.0 0.424985 0.719468 0.5948669999999999 1.0000\n C C6 1.0 0.5786749999999997 0.7463710000000002 0.098824 1.0000\n C C7 1.0 0.07867499999999995 0.753629 0.598824 1.0000\n C C8 1.0 0.9249849999999996 0.780532 0.094867 1.0000\n O O1 1.0 0.2868669999999998 0.074433 0.8683169999999999 1.0000\n O O2 1.0 0.9523239999999996 0.154279 0.516206 1.0000\n O O3 1.0 0.9258019999999997 0.155138 0.213239 1.0000\n O O4 1.0 0.549549 0.205589 0.215827 1.0000\n O O5 1.0 0.565371 0.207272 0.532927 1.0000\n O O6 1.0 0.25557999999999986 0.196222 0.536629 1.0000\n O O7 1.0 0.75558 0.303778 0.036629 1.0000\n O O8 1.0 0.06537099999999998 0.29272800000000004 0.032927 1.0000\n O O9 1.0 0.049549 0.294411 0.715827 1.0000\n O O10 1.0 0.425802 0.344862 0.713239 1.0000\n O O11 1.0 0.452324 0.345721 0.016206 1.0000\n O O12 1.0 0.786867 0.42556700000000014 0.368317 1.0000\n O O13 1.0 0.2131329999999999 0.5744330000000003 0.8683169999999999 1.0000\n O O14 1.0 0.5476759999999998 0.654279 0.516206 1.0000\n O O15 1.0 0.5741979999999997 0.655138 0.213239 1.0000\n O O16 1.0 0.950451 0.705589 0.215827 1.0000\n O O17 1.0 0.9346289999999997 0.7072720000000003 0.532927 1.0000\n O O18 1.0 0.24441999999999992 0.696222 0.536629 1.0000\n O O19 1.0 0.7444199999999999 0.803778 0.036629 1.0000\n O O20 1.0 0.4346289999999998 0.792728 0.032927 1.0000\n O O21 1.0 0.45045099999999993 0.794411 0.715827 1.0000\n O O22 1.0 0.074198 0.8448620000000001 0.713239 1.0000\n O O23 1.0 0.04767599999999998 0.845721 0.016206 1.0000\n O O24 1.0 0.7131329999999999 0.925567 0.368317 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4C8O24Rg\n_chemical_formula_sum \"V4 C8 O24 Rg1\"\n_cell_length_a 7.134126\n_cell_length_b 7.605943\n_cell_length_c 9.237958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.736668 0.144524 0.370591 1.0000\n V V2 1.0 0.23666799999999993 0.355476 0.870591 1.0000\n V V3 1.0 0.7633319999999999 0.644524 0.370591 1.0000\n V V4 1.0 0.263332 0.855476 0.870591 1.0000\n C C1 1.0 0.075015 0.219468 0.5948669999999999 1.0000\n C C2 1.0 0.9213249999999996 0.246371 0.098824 1.0000\n C C3 1.0 0.421325 0.253629 0.598824 1.0000\n C C4 1.0 0.5750149999999997 0.280532 0.094867 1.0000\n C C5 1.0 0.424985 0.719468 0.5948669999999999 1.0000\n C C6 1.0 0.5786749999999997 0.7463710000000002 0.098824 1.0000\n C C7 1.0 0.07867499999999995 0.753629 0.598824 1.0000\n C C8 1.0 0.9249849999999996 0.780532 0.094867 1.0000\n O O1 1.0 0.2868669999999998 0.074433 0.8683169999999999 1.0000\n O O2 1.0 0.9523239999999996 0.154279 0.516206 1.0000\n O O3 1.0 0.9258019999999997 0.155138 0.213239 1.0000\n O O4 1.0 0.549549 0.205589 0.215827 1.0000\n O O5 1.0 0.565371 0.207272 0.532927 1.0000\n O O6 1.0 0.25557999999999986 0.196222 0.536629 1.0000\n O O7 1.0 0.75558 0.303778 0.036629 1.0000\n O O8 1.0 0.06537099999999998 0.29272800000000004 0.032927 1.0000\n O O9 1.0 0.049549 0.294411 0.715827 1.0000\n O O10 1.0 0.425802 0.344862 0.713239 1.0000\n O O11 1.0 0.452324 0.345721 0.016206 1.0000\n O O12 1.0 0.786867 0.42556700000000014 0.368317 1.0000\n O O13 1.0 0.2131329999999999 0.5744330000000003 0.8683169999999999 1.0000\n O O14 1.0 0.5476759999999998 0.654279 0.516206 1.0000\n O O15 1.0 0.5741979999999997 0.655138 0.213239 1.0000\n O O16 1.0 0.950451 0.705589 0.215827 1.0000\n O O17 1.0 0.9346289999999997 0.7072720000000003 0.532927 1.0000\n O O18 1.0 0.24441999999999992 0.696222 0.536629 1.0000\n O O19 1.0 0.7444199999999999 0.803778 0.036629 1.0000\n O O20 1.0 0.4346289999999998 0.792728 0.032927 1.0000\n O O21 1.0 0.45045099999999993 0.794411 0.715827 1.0000\n O O22 1.0 0.074198 0.8448620000000001 0.713239 1.0000\n O O23 1.0 0.04767599999999998 0.845721 0.016206 1.0000\n O O24 1.0 0.7131329999999999 0.925567 0.368317 1.0000\n Rg Rg1 1.0 0.43265175199999983 0.692406016 0.185316888 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11bd834a-3eef-4bdd-bb25-a9954ac4ce28", "mp_id": "mp-6606", "action_prompt": "Insert a Hg atom in the line between atoms at indices 5 and 4, and the inserted atom must be 3.84 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14\n_chemical_formula_sum \"Sr2 Y2 Si8 N14\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14Hg\n_chemical_formula_sum \"Sr2 Y2 Si8 N14 Hg1\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n Hg Hg1 1.0 0.4543566399999998 0.27314174999999996 0.5448489999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9f120d7-3741-4b02-99e3-e8e418806a4b", "mp_id": "mp-1245698", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 13, and the inserted atom must be 1.01 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Cr4N8\n_chemical_formula_sum \"Zn4 Cr4 N8\"\n_cell_length_a 5.545738\n_cell_length_b 6.374528\n_cell_length_c 5.232644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.588902 0.878884 0.0017519999999999999 1.0000\n Zn Zn2 1.0 0.411098 0.121116 0.501752 1.0000\n Zn Zn3 1.0 0.911098 0.378884 0.501752 1.0000\n Zn Zn4 1.0 0.08890199999999998 0.621116 0.0017519999999999999 1.0000\n Cr Cr1 1.0 0.574997 0.373116 0.9983719999999999 1.0000\n Cr Cr2 1.0 0.425003 0.626884 0.498372 1.0000\n Cr Cr3 1.0 0.925003 0.873116 0.498372 1.0000\n Cr Cr4 1.0 0.074997 0.126884 0.9983719999999999 1.0000\n N N1 1.0 0.565763 0.38883 0.355731 1.0000\n N N2 1.0 0.43423699999999993 0.61117 0.855731 1.0000\n N N3 1.0 0.9342369999999999 0.8888299999999999 0.855731 1.0000\n N N4 1.0 0.065763 0.11116999999999999 0.355731 1.0000\n N N5 1.0 0.603147 0.859888 0.394145 1.0000\n N N6 1.0 0.396853 0.140112 0.894145 1.0000\n N N7 1.0 0.896853 0.35988799999999993 0.894145 1.0000\n N N8 1.0 0.103147 0.640112 0.394145 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Cr4N8Sn\n_chemical_formula_sum \"Zn4 Cr4 N8 Sn1\"\n_cell_length_a 5.545738\n_cell_length_b 6.374528\n_cell_length_c 5.232644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.588902 0.878884 0.0017519999999999999 1.0000\n Zn Zn2 1.0 0.411098 0.121116 0.501752 1.0000\n Zn Zn3 1.0 0.911098 0.378884 0.501752 1.0000\n Zn Zn4 1.0 0.08890199999999998 0.621116 0.0017519999999999999 1.0000\n Cr Cr1 1.0 0.574997 0.373116 0.9983719999999999 1.0000\n Cr Cr2 1.0 0.425003 0.626884 0.498372 1.0000\n Cr Cr3 1.0 0.925003 0.873116 0.498372 1.0000\n Cr Cr4 1.0 0.074997 0.126884 0.9983719999999999 1.0000\n N N1 1.0 0.565763 0.38883 0.355731 1.0000\n N N2 1.0 0.43423699999999993 0.61117 0.855731 1.0000\n N N3 1.0 0.9342369999999999 0.8888299999999999 0.855731 1.0000\n N N4 1.0 0.065763 0.11116999999999999 0.355731 1.0000\n N N5 1.0 0.603147 0.859888 0.394145 1.0000\n N N6 1.0 0.396853 0.140112 0.894145 1.0000\n N N7 1.0 0.896853 0.35988799999999993 0.894145 1.0000\n N N8 1.0 0.103147 0.640112 0.394145 1.0000\n Sn Sn1 1.0 0.478977384 0.247526844 0.942193647 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48341f0e-25ff-4b36-8b8f-e41550dbaa16", "mp_id": "mp-625941", "action_prompt": "Insert a Fm atom in the line between atoms at indices 2 and 11, and the inserted atom must be 0.87 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural TeH6O6\n_chemical_formula_sum \"Te1 H6 O6\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n", "output": "data_image0\n_chemical_formula_structural TeH6O6Fm\n_chemical_formula_sum \"Te1 H6 O6 Fm1\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n Fm Fm1 1.0 0.3794750480000001 0.7833299119999999 0.35920884799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b54e7235-9308-4a1d-9382-304037374310", "mp_id": "mp-777836", "action_prompt": "Insert a Sb atom in the line between atoms at indices 43 and 52, and the inserted atom must be 2.49 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Co13O28\n_chemical_formula_sum \"Li14 Co13 O28\"\n_cell_length_a 7.499182\n_cell_length_b 8.05935355\n_cell_length_c 8.55269923\n_cell_angle_alpha 102.77987539999998\n_cell_angle_beta 104.52860817999999\n_cell_angle_gamma 105.43692013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9326560000000004 0.276513 0.2082140000000001 1.0000\n Li Li2 1.0 0.857318 0.07090100000000005 0.4317670000000002 1.0000\n Li Li3 1.0 0.644887 0.429437 0.072596 1.0000\n Li Li4 1.0 0.577742 0.2167989999999999 0.288832 1.0000\n Li Li5 1.0 0.7930389999999999 0.8605249999999997 0.654104 1.0000\n Li Li6 1.0 0.5000000000000002 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.723945 0.654576 0.860876 1.0000\n Li Li8 1.0 0.276055 0.34542399999999995 0.139124 1.0000\n Li Li9 1.0 0.20696100000000017 0.13947500000000004 0.34589600000000015 1.0000\n Li Li10 1.0 0.4222580000000002 0.783201 0.711168 1.0000\n Li Li11 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Li Li12 1.0 0.35511299999999996 0.5705629999999997 0.927404 1.0000\n Li Li13 1.0 0.14268200000000003 0.9290989999999998 0.5682330000000003 1.0000\n Li Li14 1.0 0.067344 0.723487 0.791786 1.0000\n Co Co1 1.0 0.929146 0.789421 0.211573 1.0000\n Co Co2 1.0 0.8576180000000003 0.5720309999999996 0.4288480000000001 1.0000\n Co Co3 1.0 0.646157 0.929131 0.070455 1.0000\n Co Co4 1.0 0.7860080000000004 0.356468 0.6437680000000003 1.0000\n Co Co5 1.0 0.571651 0.713815 0.284604 1.0000\n Co Co6 1.0 0.719993 0.139246 0.860337 1.0000\n Co Co7 1.0 0.4999999999999999 0.4999999999999997 0.49999999999999994 1.0000\n Co Co8 1.0 0.28000699999999984 0.8607539999999997 0.13966300000000004 1.0000\n Co Co9 1.0 0.428349 0.286185 0.715396 1.0000\n Co Co10 1.0 0.2139919999999999 0.6435319999999997 0.35623200000000016 1.0000\n Co Co11 1.0 0.353843 0.07086900000000007 0.929545 1.0000\n Co Co12 1.0 0.14238199999999995 0.4279689999999998 0.571152 1.0000\n Co Co13 1.0 0.07085399999999999 0.21057899999999996 0.788427 1.0000\n O O1 1.0 0.907767 0.015137999999999997 0.211711 1.0000\n O O2 1.0 0.937306 0.55337 0.230101 1.0000\n O O3 1.0 0.865417 0.3374639999999998 0.444103 1.0000\n O O4 1.0 0.637597 0.1629289999999999 0.057031 1.0000\n O O5 1.0 0.8478119999999999 0.8041949999999997 0.412059 1.0000\n O O6 1.0 0.652322 0.6943249999999996 0.083426 1.0000\n O O7 1.0 0.9828680000000006 0.2468799999999999 0.976768 1.0000\n O O8 1.0 0.794287 0.12002700000000008 0.6580140000000003 1.0000\n O O9 1.0 0.7773000000000003 0.591341 0.629993 1.0000\n O O10 1.0 0.5805120000000004 0.4805769999999999 0.300431 1.0000\n O O11 1.0 0.5587779999999999 0.9452009999999997 0.26810700000000015 1.0000\n O O12 1.0 0.704352 0.37341199999999986 0.84242 1.0000\n O O13 1.0 0.5088400000000001 0.266101 0.516162 1.0000\n O O14 1.0 0.300504 0.09070199999999996 0.135268 1.0000\n O O15 1.0 0.699496 0.909298 0.864732 1.0000\n O O16 1.0 0.49116000000000004 0.733899 0.48383800000000016 1.0000\n O O17 1.0 0.29564799999999997 0.626588 0.15758 1.0000\n O O18 1.0 0.4412220000000003 0.05479900000000009 0.7318930000000003 1.0000\n O O19 1.0 0.4194880000000001 0.519423 0.699569 1.0000\n O O20 1.0 0.22270000000000012 0.408659 0.37000700000000014 1.0000\n O O21 1.0 0.205713 0.879973 0.341986 1.0000\n O O22 1.0 0.017131999999999897 0.7531199999999997 0.023232 1.0000\n O O23 1.0 0.347678 0.3056749999999999 0.916574 1.0000\n O O24 1.0 0.15218800000000007 0.19580499999999992 0.587941 1.0000\n O O25 1.0 0.3624030000000001 0.8370709999999999 0.942969 1.0000\n O O26 1.0 0.13458299999999992 0.6625359999999998 0.555897 1.0000\n O O27 1.0 0.0626940000000001 0.44663 0.7698990000000003 1.0000\n O O28 1.0 0.092233 0.984862 0.788289 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Co13O28Sb\n_chemical_formula_sum \"Li14 Co13 O28 Sb1\"\n_cell_length_a 7.499182\n_cell_length_b 8.05935355\n_cell_length_c 8.55269923\n_cell_angle_alpha 102.77987539999998\n_cell_angle_beta 104.52860817999999\n_cell_angle_gamma 105.43692013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9326560000000004 0.276513 0.2082140000000001 1.0000\n Li Li2 1.0 0.857318 0.07090100000000005 0.4317670000000002 1.0000\n Li Li3 1.0 0.644887 0.429437 0.072596 1.0000\n Li Li4 1.0 0.577742 0.2167989999999999 0.288832 1.0000\n Li Li5 1.0 0.7930389999999999 0.8605249999999997 0.654104 1.0000\n Li Li6 1.0 0.5000000000000002 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.723945 0.654576 0.860876 1.0000\n Li Li8 1.0 0.276055 0.34542399999999995 0.139124 1.0000\n Li Li9 1.0 0.20696100000000017 0.13947500000000004 0.34589600000000015 1.0000\n Li Li10 1.0 0.4222580000000002 0.783201 0.711168 1.0000\n Li Li11 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Li Li12 1.0 0.35511299999999996 0.5705629999999997 0.927404 1.0000\n Li Li13 1.0 0.14268200000000003 0.9290989999999998 0.5682330000000003 1.0000\n Li Li14 1.0 0.067344 0.723487 0.791786 1.0000\n Co Co1 1.0 0.929146 0.789421 0.211573 1.0000\n Co Co2 1.0 0.8576180000000003 0.5720309999999996 0.4288480000000001 1.0000\n Co Co3 1.0 0.646157 0.929131 0.070455 1.0000\n Co Co4 1.0 0.7860080000000004 0.356468 0.6437680000000003 1.0000\n Co Co5 1.0 0.571651 0.713815 0.284604 1.0000\n Co Co6 1.0 0.719993 0.139246 0.860337 1.0000\n Co Co7 1.0 0.4999999999999999 0.4999999999999997 0.49999999999999994 1.0000\n Co Co8 1.0 0.28000699999999984 0.8607539999999997 0.13966300000000004 1.0000\n Co Co9 1.0 0.428349 0.286185 0.715396 1.0000\n Co Co10 1.0 0.2139919999999999 0.6435319999999997 0.35623200000000016 1.0000\n Co Co11 1.0 0.353843 0.07086900000000007 0.929545 1.0000\n Co Co12 1.0 0.14238199999999995 0.4279689999999998 0.571152 1.0000\n Co Co13 1.0 0.07085399999999999 0.21057899999999996 0.788427 1.0000\n O O1 1.0 0.907767 0.015137999999999997 0.211711 1.0000\n O O2 1.0 0.937306 0.55337 0.230101 1.0000\n O O3 1.0 0.865417 0.3374639999999998 0.444103 1.0000\n O O4 1.0 0.637597 0.1629289999999999 0.057031 1.0000\n O O5 1.0 0.8478119999999999 0.8041949999999997 0.412059 1.0000\n O O6 1.0 0.652322 0.6943249999999996 0.083426 1.0000\n O O7 1.0 0.9828680000000006 0.2468799999999999 0.976768 1.0000\n O O8 1.0 0.794287 0.12002700000000008 0.6580140000000003 1.0000\n O O9 1.0 0.7773000000000003 0.591341 0.629993 1.0000\n O O10 1.0 0.5805120000000004 0.4805769999999999 0.300431 1.0000\n O O11 1.0 0.5587779999999999 0.9452009999999997 0.26810700000000015 1.0000\n O O12 1.0 0.704352 0.37341199999999986 0.84242 1.0000\n O O13 1.0 0.5088400000000001 0.266101 0.516162 1.0000\n O O14 1.0 0.300504 0.09070199999999996 0.135268 1.0000\n O O15 1.0 0.699496 0.909298 0.864732 1.0000\n O O16 1.0 0.49116000000000004 0.733899 0.48383800000000016 1.0000\n O O17 1.0 0.29564799999999997 0.626588 0.15758 1.0000\n O O18 1.0 0.4412220000000003 0.05479900000000009 0.7318930000000003 1.0000\n O O19 1.0 0.4194880000000001 0.519423 0.699569 1.0000\n O O20 1.0 0.22270000000000012 0.408659 0.37000700000000014 1.0000\n O O21 1.0 0.205713 0.879973 0.341986 1.0000\n O O22 1.0 0.017131999999999897 0.7531199999999997 0.023232 1.0000\n O O23 1.0 0.347678 0.3056749999999999 0.916574 1.0000\n O O24 1.0 0.15218800000000007 0.19580499999999992 0.587941 1.0000\n O O25 1.0 0.3624030000000001 0.8370709999999999 0.942969 1.0000\n O O26 1.0 0.13458299999999992 0.6625359999999998 0.555897 1.0000\n O O27 1.0 0.0626940000000001 0.44663 0.7698990000000003 1.0000\n O O28 1.0 0.092233 0.984862 0.788289 1.0000\n Sb Sb1 1.0 0.19192213999999994 0.6497385119999999 0.414096148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de6f7287-f788-4ea2-bf1f-ff1997c5b418", "mp_id": "mp-570405", "action_prompt": "Insert a Na atom in the line between atoms at indices 30 and 52, and the inserted atom must be 3.35 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Hg24P16Cl28\n_chemical_formula_sum \"Ti4 Hg24 P16 Cl28\"\n_cell_length_a 12.046794\n_cell_length_b 12.046794\n_cell_length_c 12.046794\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.040049 0.693231 0.300854 1.0000\n Hg Hg2 1.0 0.193231 0.300854 0.45995099999999994 1.0000\n Hg Hg3 1.0 0.806769 0.6991460000000002 0.540049 1.0000\n Hg Hg4 1.0 0.45995099999999994 0.193231 0.300854 1.0000\n Hg Hg5 1.0 0.040049 0.806769 0.800854 1.0000\n Hg Hg6 1.0 0.306769 0.6991460000000002 0.959951 1.0000\n Hg Hg7 1.0 0.693231 0.300854 0.040049 1.0000\n Hg Hg8 1.0 0.959951 0.193231 0.199146 1.0000\n Hg Hg9 1.0 0.800854 0.45995099999999994 0.306769 1.0000\n Hg Hg10 1.0 0.959951 0.306769 0.6991460000000002 1.0000\n Hg Hg11 1.0 0.540049 0.693231 0.199146 1.0000\n Hg Hg12 1.0 0.540049 0.806769 0.6991460000000002 1.0000\n Hg Hg13 1.0 0.806769 0.800854 0.040049 1.0000\n Hg Hg14 1.0 0.6991460000000002 0.540049 0.806769 1.0000\n Hg Hg15 1.0 0.693231 0.199146 0.540049 1.0000\n Hg Hg16 1.0 0.300854 0.45995099999999994 0.193231 1.0000\n Hg Hg17 1.0 0.193231 0.199146 0.959951 1.0000\n Hg Hg18 1.0 0.300854 0.040049 0.693231 1.0000\n Hg Hg19 1.0 0.800854 0.040049 0.806769 1.0000\n Hg Hg20 1.0 0.306769 0.800854 0.45995099999999994 1.0000\n Hg Hg21 1.0 0.6991460000000002 0.959951 0.306769 1.0000\n Hg Hg22 1.0 0.199146 0.540049 0.693231 1.0000\n Hg Hg23 1.0 0.199146 0.959951 0.193231 1.0000\n Hg Hg24 1.0 0.45995099999999994 0.306769 0.800854 1.0000\n P P1 1.0 0.23135 0.76865 0.26865 1.0000\n P P2 1.0 0.661419 0.161419 0.338581 1.0000\n P P3 1.0 0.338581 0.661419 0.161419 1.0000\n P P4 1.0 0.7313499999999998 0.7313499999999998 0.7313499999999998 1.0000\n P P5 1.0 0.23135 0.7313499999999998 0.76865 1.0000\n P P6 1.0 0.338581 0.838581 0.661419 1.0000\n P P7 1.0 0.76865 0.23135 0.7313499999999998 1.0000\n P P8 1.0 0.838581 0.661419 0.338581 1.0000\n P P9 1.0 0.26865 0.26865 0.26865 1.0000\n P P10 1.0 0.7313499999999998 0.76865 0.23135 1.0000\n P P11 1.0 0.661419 0.338581 0.838581 1.0000\n P P12 1.0 0.161419 0.338581 0.661419 1.0000\n P P13 1.0 0.76865 0.26865 0.23135 1.0000\n P P14 1.0 0.838581 0.838581 0.838581 1.0000\n P P15 1.0 0.26865 0.23135 0.76865 1.0000\n P P16 1.0 0.161419 0.161419 0.161419 1.0000\n Cl Cl1 1.0 0.543973 0.691358 0.461798 1.0000\n Cl Cl2 1.0 0.308642 0.9617979999999999 0.956027 1.0000\n Cl Cl3 1.0 0.456027 0.308642 0.538202 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.538202 0.456027 0.308642 1.0000\n Cl Cl6 1.0 0.691358 0.461798 0.543973 1.0000\n Cl Cl7 1.0 0.808642 0.9617979999999999 0.543973 1.0000\n Cl Cl8 1.0 0.956027 0.191358 0.461798 1.0000\n Cl Cl9 1.0 0.808642 0.538202 0.043973 1.0000\n Cl Cl10 1.0 0.0 0.0 0.0 1.0000\n Cl Cl11 1.0 0.456027 0.191358 0.038202 1.0000\n Cl Cl12 1.0 0.543973 0.808642 0.9617979999999999 1.0000\n Cl Cl13 1.0 0.461798 0.956027 0.191358 1.0000\n Cl Cl14 1.0 0.9617979999999999 0.543973 0.808642 1.0000\n Cl Cl15 1.0 0.043973 0.691358 0.038202 1.0000\n Cl Cl16 1.0 0.038202 0.456027 0.191358 1.0000\n Cl Cl17 1.0 0.538202 0.043973 0.808642 1.0000\n Cl Cl18 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.956027 0.308642 0.9617979999999999 1.0000\n Cl Cl20 1.0 0.308642 0.538202 0.456027 1.0000\n Cl Cl21 1.0 0.9617979999999999 0.956027 0.308642 1.0000\n Cl Cl22 1.0 0.461798 0.543973 0.691358 1.0000\n Cl Cl23 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl24 1.0 0.038202 0.043973 0.691358 1.0000\n Cl Cl25 1.0 0.191358 0.461798 0.956027 1.0000\n Cl Cl26 1.0 0.043973 0.808642 0.538202 1.0000\n Cl Cl27 1.0 0.191358 0.038202 0.456027 1.0000\n Cl Cl28 1.0 0.691358 0.038202 0.043973 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Hg24P16Cl28Na\n_chemical_formula_sum \"Ti4 Hg24 P16 Cl28 Na1\"\n_cell_length_a 12.046794\n_cell_length_b 12.046794\n_cell_length_c 12.046794\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.040049 0.693231 0.300854 1.0000\n Hg Hg2 1.0 0.193231 0.300854 0.45995099999999994 1.0000\n Hg Hg3 1.0 0.806769 0.6991460000000002 0.540049 1.0000\n Hg Hg4 1.0 0.45995099999999994 0.193231 0.300854 1.0000\n Hg Hg5 1.0 0.040049 0.806769 0.800854 1.0000\n Hg Hg6 1.0 0.306769 0.6991460000000002 0.959951 1.0000\n Hg Hg7 1.0 0.693231 0.300854 0.040049 1.0000\n Hg Hg8 1.0 0.959951 0.193231 0.199146 1.0000\n Hg Hg9 1.0 0.800854 0.45995099999999994 0.306769 1.0000\n Hg Hg10 1.0 0.959951 0.306769 0.6991460000000002 1.0000\n Hg Hg11 1.0 0.540049 0.693231 0.199146 1.0000\n Hg Hg12 1.0 0.540049 0.806769 0.6991460000000002 1.0000\n Hg Hg13 1.0 0.806769 0.800854 0.040049 1.0000\n Hg Hg14 1.0 0.6991460000000002 0.540049 0.806769 1.0000\n Hg Hg15 1.0 0.693231 0.199146 0.540049 1.0000\n Hg Hg16 1.0 0.300854 0.45995099999999994 0.193231 1.0000\n Hg Hg17 1.0 0.193231 0.199146 0.959951 1.0000\n Hg Hg18 1.0 0.300854 0.040049 0.693231 1.0000\n Hg Hg19 1.0 0.800854 0.040049 0.806769 1.0000\n Hg Hg20 1.0 0.306769 0.800854 0.45995099999999994 1.0000\n Hg Hg21 1.0 0.6991460000000002 0.959951 0.306769 1.0000\n Hg Hg22 1.0 0.199146 0.540049 0.693231 1.0000\n Hg Hg23 1.0 0.199146 0.959951 0.193231 1.0000\n Hg Hg24 1.0 0.45995099999999994 0.306769 0.800854 1.0000\n P P1 1.0 0.23135 0.76865 0.26865 1.0000\n P P2 1.0 0.661419 0.161419 0.338581 1.0000\n P P3 1.0 0.338581 0.661419 0.161419 1.0000\n P P4 1.0 0.7313499999999998 0.7313499999999998 0.7313499999999998 1.0000\n P P5 1.0 0.23135 0.7313499999999998 0.76865 1.0000\n P P6 1.0 0.338581 0.838581 0.661419 1.0000\n P P7 1.0 0.76865 0.23135 0.7313499999999998 1.0000\n P P8 1.0 0.838581 0.661419 0.338581 1.0000\n P P9 1.0 0.26865 0.26865 0.26865 1.0000\n P P10 1.0 0.7313499999999998 0.76865 0.23135 1.0000\n P P11 1.0 0.661419 0.338581 0.838581 1.0000\n P P12 1.0 0.161419 0.338581 0.661419 1.0000\n P P13 1.0 0.76865 0.26865 0.23135 1.0000\n P P14 1.0 0.838581 0.838581 0.838581 1.0000\n P P15 1.0 0.26865 0.23135 0.76865 1.0000\n P P16 1.0 0.161419 0.161419 0.161419 1.0000\n Cl Cl1 1.0 0.543973 0.691358 0.461798 1.0000\n Cl Cl2 1.0 0.308642 0.9617979999999999 0.956027 1.0000\n Cl Cl3 1.0 0.456027 0.308642 0.538202 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.538202 0.456027 0.308642 1.0000\n Cl Cl6 1.0 0.691358 0.461798 0.543973 1.0000\n Cl Cl7 1.0 0.808642 0.9617979999999999 0.543973 1.0000\n Cl Cl8 1.0 0.956027 0.191358 0.461798 1.0000\n Cl Cl9 1.0 0.808642 0.538202 0.043973 1.0000\n Cl Cl10 1.0 0.0 0.0 0.0 1.0000\n Cl Cl11 1.0 0.456027 0.191358 0.038202 1.0000\n Cl Cl12 1.0 0.543973 0.808642 0.9617979999999999 1.0000\n Cl Cl13 1.0 0.461798 0.956027 0.191358 1.0000\n Cl Cl14 1.0 0.9617979999999999 0.543973 0.808642 1.0000\n Cl Cl15 1.0 0.043973 0.691358 0.038202 1.0000\n Cl Cl16 1.0 0.038202 0.456027 0.191358 1.0000\n Cl Cl17 1.0 0.538202 0.043973 0.808642 1.0000\n Cl Cl18 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.956027 0.308642 0.9617979999999999 1.0000\n Cl Cl20 1.0 0.308642 0.538202 0.456027 1.0000\n Cl Cl21 1.0 0.9617979999999999 0.956027 0.308642 1.0000\n Cl Cl22 1.0 0.461798 0.543973 0.691358 1.0000\n Cl Cl23 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl24 1.0 0.038202 0.043973 0.691358 1.0000\n Cl Cl25 1.0 0.191358 0.461798 0.956027 1.0000\n Cl Cl26 1.0 0.043973 0.808642 0.538202 1.0000\n Cl Cl27 1.0 0.191358 0.038202 0.456027 1.0000\n Cl Cl28 1.0 0.691358 0.038202 0.043973 1.0000\n Na Na1 1.0 0.600404977 0.5927871309999999 0.096001578 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e168775c-2406-4999-9e2d-eb45eeba3e05", "mp_id": "mp-1111469", "action_prompt": "Insert a Se atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.69 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2AgAuCl6\n_chemical_formula_sum \"Rb2 Ag1 Au1 Cl6\"\n_cell_length_a 7.30836578\n_cell_length_b 7.30836578\n_cell_length_c 7.30836578\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999992 0.25 1.0000\n Ag Ag1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.752659 0.24734099999999995 0.247341 1.0000\n Cl Cl2 1.0 0.24734100000000003 0.247341 0.752659 1.0000\n Cl Cl3 1.0 0.24734100000000003 0.752659 0.752659 1.0000\n Cl Cl4 1.0 0.24734100000000003 0.7526589999999999 0.247341 1.0000\n Cl Cl5 1.0 0.752659 0.247341 0.752659 1.0000\n Cl Cl6 1.0 0.7526590000000001 0.7526589999999999 0.247341 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2AgAuCl6Se\n_chemical_formula_sum \"Rb2 Ag1 Au1 Cl6 Se1\"\n_cell_length_a 7.30836578\n_cell_length_b 7.30836578\n_cell_length_c 7.30836578\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999992 0.25 1.0000\n Ag Ag1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.752659 0.24734099999999995 0.247341 1.0000\n Cl Cl2 1.0 0.24734100000000003 0.247341 0.752659 1.0000\n Cl Cl3 1.0 0.24734100000000003 0.752659 0.752659 1.0000\n Cl Cl4 1.0 0.24734100000000003 0.7526589999999999 0.247341 1.0000\n Cl Cl5 1.0 0.752659 0.247341 0.752659 1.0000\n Cl Cl6 1.0 0.7526590000000001 0.7526589999999999 0.247341 1.0000\n Se Se1 1.0 0.6000000000000002 0.5999999999999999 0.6000000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24650e09-25b8-41f7-aa56-8985a18781f6", "mp_id": "mp-1202046", "action_prompt": "Insert a Na atom in the line between atoms at indices 31 and 6, and the inserted atom must be 5.05 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8P4I4O16\n_chemical_formula_sum \"Sr8 P4 I4 O16\"\n_cell_length_a 9.019828\n_cell_length_b 8.540954\n_cell_length_c 9.22496142\n_cell_angle_alpha 67.48799209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.304898 0.45910600000000007 0.148506 1.0000\n Sr Sr2 1.0 0.8048980000000001 0.04089399999999998 0.851494 1.0000\n Sr Sr3 1.0 0.695102 0.540894 0.851494 1.0000\n Sr Sr4 1.0 0.195102 0.959106 0.148506 1.0000\n Sr Sr5 1.0 0.32887 0.951443 0.752687 1.0000\n Sr Sr6 1.0 0.82887 0.548557 0.247313 1.0000\n Sr Sr7 1.0 0.67113 0.04855700000000002 0.247313 1.0000\n Sr Sr8 1.0 0.17113 0.451443 0.752687 1.0000\n P P1 1.0 0.053451 0.7426920000000001 0.955522 1.0000\n P P2 1.0 0.553451 0.757308 0.044478 1.0000\n P P3 1.0 0.9465490000000001 0.257308 0.044478 1.0000\n P P4 1.0 0.446549 0.24269199999999996 0.955522 1.0000\n I I1 1.0 0.9038340000000001 0.7436269999999999 0.506664 1.0000\n I I2 1.0 0.403834 0.756373 0.49333600000000005 1.0000\n I I3 1.0 0.096166 0.2563730000000001 0.49333600000000005 1.0000\n I I4 1.0 0.596166 0.243627 0.506664 1.0000\n O O1 1.0 0.082897 0.662025 0.137129 1.0000\n O O2 1.0 0.582897 0.8379750000000002 0.8628710000000003 1.0000\n O O3 1.0 0.9171030000000001 0.33797499999999997 0.8628710000000003 1.0000\n O O4 1.0 0.417103 0.162025 0.137129 1.0000\n O O5 1.0 0.111812 0.285931 0.07215 1.0000\n O O6 1.0 0.611812 0.21406899999999995 0.92785 1.0000\n O O7 1.0 0.888188 0.714069 0.92785 1.0000\n O O8 1.0 0.388188 0.785931 0.07215 1.0000\n O O9 1.0 0.665019 0.830923 0.12962 1.0000\n O O10 1.0 0.165019 0.669077 0.8703800000000002 1.0000\n O O11 1.0 0.33498100000000003 0.16907699999999992 0.8703800000000002 1.0000\n O O12 1.0 0.834981 0.3309230000000001 0.12962 1.0000\n O O13 1.0 0.417105 0.43722799999999995 0.895929 1.0000\n O O14 1.0 0.9171049999999998 0.06277200000000001 0.104071 1.0000\n O O15 1.0 0.582895 0.562772 0.104071 1.0000\n O O16 1.0 0.082895 0.937228 0.895929 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8P4I4O16Na\n_chemical_formula_sum \"Sr8 P4 I4 O16 Na1\"\n_cell_length_a 9.019828\n_cell_length_b 8.540954\n_cell_length_c 9.22496142\n_cell_angle_alpha 67.48799209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.304898 0.45910600000000007 0.148506 1.0000\n Sr Sr2 1.0 0.8048980000000001 0.04089399999999998 0.851494 1.0000\n Sr Sr3 1.0 0.695102 0.540894 0.851494 1.0000\n Sr Sr4 1.0 0.195102 0.959106 0.148506 1.0000\n Sr Sr5 1.0 0.32887 0.951443 0.752687 1.0000\n Sr Sr6 1.0 0.82887 0.548557 0.247313 1.0000\n Sr Sr7 1.0 0.67113 0.04855700000000002 0.247313 1.0000\n Sr Sr8 1.0 0.17113 0.451443 0.752687 1.0000\n P P1 1.0 0.053451 0.7426920000000001 0.955522 1.0000\n P P2 1.0 0.553451 0.757308 0.044478 1.0000\n P P3 1.0 0.9465490000000001 0.257308 0.044478 1.0000\n P P4 1.0 0.446549 0.24269199999999996 0.955522 1.0000\n I I1 1.0 0.9038340000000001 0.7436269999999999 0.506664 1.0000\n I I2 1.0 0.403834 0.756373 0.49333600000000005 1.0000\n I I3 1.0 0.096166 0.2563730000000001 0.49333600000000005 1.0000\n I I4 1.0 0.596166 0.243627 0.506664 1.0000\n O O1 1.0 0.082897 0.662025 0.137129 1.0000\n O O2 1.0 0.582897 0.8379750000000002 0.8628710000000003 1.0000\n O O3 1.0 0.9171030000000001 0.33797499999999997 0.8628710000000003 1.0000\n O O4 1.0 0.417103 0.162025 0.137129 1.0000\n O O5 1.0 0.111812 0.285931 0.07215 1.0000\n O O6 1.0 0.611812 0.21406899999999995 0.92785 1.0000\n O O7 1.0 0.888188 0.714069 0.92785 1.0000\n O O8 1.0 0.388188 0.785931 0.07215 1.0000\n O O9 1.0 0.665019 0.830923 0.12962 1.0000\n O O10 1.0 0.165019 0.669077 0.8703800000000002 1.0000\n O O11 1.0 0.33498100000000003 0.16907699999999992 0.8703800000000002 1.0000\n O O12 1.0 0.834981 0.3309230000000001 0.12962 1.0000\n O O13 1.0 0.417105 0.43722799999999995 0.895929 1.0000\n O O14 1.0 0.9171049999999998 0.06277200000000001 0.104071 1.0000\n O O15 1.0 0.582895 0.562772 0.104071 1.0000\n O O16 1.0 0.082895 0.937228 0.895929 1.0000\n Na Na1 1.0 0.32054194 0.578204916 0.6338881359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "333f7661-5f90-4dae-82fe-3961936d6c63", "mp_id": "mp-1203429", "action_prompt": "Insert a Au atom in the line between atoms at indices 9 and 18, and the inserted atom must be 2.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm8B24Os4\n_chemical_formula_sum \"Tm8 B24 Os4\"\n_cell_length_a 3.61183316\n_cell_length_b 9.05426635\n_cell_length_c 11.41713141\n_cell_angle_alpha 90.00000214\n_cell_angle_beta 90.00000165\n_cell_angle_gamma 89.99999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.99999957 0.32094114 0.41412208 1.0000\n Tm Tm2 1.0 0.99999967 0.67905903 0.58587873 1.0000\n Tm Tm3 1.0 0.99999999 0.82094216 0.08587974 1.0000\n Tm Tm4 1.0 0.99999994 0.17905813 0.91411944 1.0000\n Tm Tm5 1.0 1.3999999999999998e-07 0.94415121 0.37352684999999997 1.0000\n Tm Tm6 1.0 1e-07 0.055849020000000006 0.62647322 1.0000\n Tm Tm7 1.0 8e-08 0.44415169 0.12647494 1.0000\n Tm Tm8 1.0 1.6e-07 0.55584869 0.87352505 1.0000\n B B1 1.0 0.50000002 0.5534926 0.4335091 1.0000\n B B2 1.0 0.50000002 0.44650723 0.56649193 1.0000\n B B3 1.0 0.49999989 0.05349295 0.066493 1.0000\n B B4 1.0 0.49999997 0.9465068699999999 0.93350613 1.0000\n B B5 1.0 0.50000002 0.74840529 0.42045711 1.0000\n B B6 1.0 0.4999999399999998 0.25159456 0.57954385 1.0000\n B B7 1.0 0.49999989 0.24840438 0.07954488 1.0000\n B B8 1.0 0.49999987999999984 0.75159561 0.92045429 1.0000\n B B9 1.0 0.4999999899999999 0.79142227 0.26624206 1.0000\n B B10 1.0 0.49999995999999985 0.20857748 0.7337582500000001 1.0000\n B B11 1.0 0.49999995 0.29142277 0.23376103 1.0000\n B B12 1.0 0.49999992 0.70857706 0.76623877 1.0000\n B B13 1.0 0.50000014 0.63147176 0.18489864 1.0000\n B B14 1.0 0.4999999399999998 0.36852848 0.8151015100000001 1.0000\n B B15 1.0 0.50000008 0.13147167 0.31510424 1.0000\n B B16 1.0 0.4999999999999999 0.86852866 0.68489579 1.0000\n B B17 1.0 0.50000002 0.98220679 0.21314465 1.0000\n B B18 1.0 0.50000004 0.01779309 0.7868550900000001 1.0000\n B B19 1.0 0.50000011 0.48220707 0.28685811 1.0000\n B B20 1.0 0.50000008 0.51779284 0.7131423700000001 1.0000\n B B21 1.0 0.50000009 0.6085509 0.03007775 1.0000\n B B22 1.0 0.50000005 0.39144951 0.9699216600000001 1.0000\n B B23 1.0 0.50000012 0.10855114 0.46992248 1.0000\n B B24 1.0 0.50000011 0.89144894 0.53007824 1.0000\n Os Os1 1.0 1e-08 0.6373135 0.32137011 1.0000\n Os Os2 1.0 6.000000000000001e-08 0.36268646 0.6786303500000002 1.0000\n Os Os3 1.0 5e-08 0.13731486 0.17863221 1.0000\n Os Os4 1.0 0.99999999 0.86268518 0.82136734 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm8B24Os4Au\n_chemical_formula_sum \"Tm8 B24 Os4 Au1\"\n_cell_length_a 3.61183316\n_cell_length_b 9.05426635\n_cell_length_c 11.41713141\n_cell_angle_alpha 90.00000214\n_cell_angle_beta 90.00000165\n_cell_angle_gamma 89.99999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.99999957 0.32094114 0.41412208 1.0000\n Tm Tm2 1.0 0.99999967 0.67905903 0.58587873 1.0000\n Tm Tm3 1.0 0.99999999 0.82094216 0.08587974 1.0000\n Tm Tm4 1.0 0.99999994 0.17905813 0.91411944 1.0000\n Tm Tm5 1.0 1.3999999999999998e-07 0.94415121 0.37352684999999997 1.0000\n Tm Tm6 1.0 1e-07 0.055849020000000006 0.62647322 1.0000\n Tm Tm7 1.0 8e-08 0.44415169 0.12647494 1.0000\n Tm Tm8 1.0 1.6e-07 0.55584869 0.87352505 1.0000\n B B1 1.0 0.50000002 0.5534926 0.4335091 1.0000\n B B2 1.0 0.50000002 0.44650723 0.56649193 1.0000\n B B3 1.0 0.49999989 0.05349295 0.066493 1.0000\n B B4 1.0 0.49999997 0.9465068699999999 0.93350613 1.0000\n B B5 1.0 0.50000002 0.74840529 0.42045711 1.0000\n B B6 1.0 0.4999999399999998 0.25159456 0.57954385 1.0000\n B B7 1.0 0.49999989 0.24840438 0.07954488 1.0000\n B B8 1.0 0.49999987999999984 0.75159561 0.92045429 1.0000\n B B9 1.0 0.4999999899999999 0.79142227 0.26624206 1.0000\n B B10 1.0 0.49999995999999985 0.20857748 0.7337582500000001 1.0000\n B B11 1.0 0.49999995 0.29142277 0.23376103 1.0000\n B B12 1.0 0.49999992 0.70857706 0.76623877 1.0000\n B B13 1.0 0.50000014 0.63147176 0.18489864 1.0000\n B B14 1.0 0.4999999399999998 0.36852848 0.8151015100000001 1.0000\n B B15 1.0 0.50000008 0.13147167 0.31510424 1.0000\n B B16 1.0 0.4999999999999999 0.86852866 0.68489579 1.0000\n B B17 1.0 0.50000002 0.98220679 0.21314465 1.0000\n B B18 1.0 0.50000004 0.01779309 0.7868550900000001 1.0000\n B B19 1.0 0.50000011 0.48220707 0.28685811 1.0000\n B B20 1.0 0.50000008 0.51779284 0.7131423700000001 1.0000\n B B21 1.0 0.50000009 0.6085509 0.03007775 1.0000\n B B22 1.0 0.50000005 0.39144951 0.9699216600000001 1.0000\n B B23 1.0 0.50000012 0.10855114 0.46992248 1.0000\n B B24 1.0 0.50000011 0.89144894 0.53007824 1.0000\n Os Os1 1.0 1e-08 0.6373135 0.32137011 1.0000\n Os Os2 1.0 6.000000000000001e-08 0.36268646 0.6786303500000002 1.0000\n Os Os3 1.0 5e-08 0.13731486 0.17863221 1.0000\n Os Os4 1.0 0.99999999 0.86268518 0.82136734 1.0000\n Au Au1 1.0 0.49999997617999997 0.34942435804 0.3582023866 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "211ed0fc-44f3-4fd6-9fbc-69bacf94f761", "mp_id": "mp-1074916", "action_prompt": "Insert a Rb atom in the line between atoms at indices 0 and 6, and the inserted atom must be 4.50 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14Si8\n_chemical_formula_sum \"Mg14 Si8\"\n_cell_length_a 4.510152\n_cell_length_b 6.18780927\n_cell_length_c 15.49498043\n_cell_angle_alpha 93.37384975000002\n_cell_angle_beta 91.72385019000001\n_cell_angle_gamma 90.04907515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.014681999999999992 0.04324000000000001 0.825069 1.0000\n Mg Mg2 1.0 0.509701 0.7050430000000002 0.75865 1.0000\n Mg Mg3 1.0 0.9938410000000001 0.903748 0.63463 1.0000\n Mg Mg4 1.0 0.002327000000000005 0.4032930000000001 0.686315 1.0000\n Mg Mg5 1.0 0.041673 0.274879 0.00814 1.0000\n Mg Mg6 1.0 0.4772910000000001 0.8427740000000002 0.44271 1.0000\n Mg Mg7 1.0 0.957594 0.294196 0.217301 1.0000\n Mg Mg8 1.0 0.472021 0.34922700000000007 0.366277 1.0000\n Mg Mg9 1.0 0.52397 0.350848 0.882393 1.0000\n Mg Mg10 1.0 0.5257870000000001 0.8312920000000001 0.94906 1.0000\n Mg Mg11 1.0 0.04403 0.784065 0.09818099999999999 1.0000\n Mg Mg12 1.0 0.9607270000000001 0.7868300000000003 0.307394 1.0000\n Mg Mg13 1.0 0.982473 0.11914 0.463567 1.0000\n Mg Mg14 1.0 0.983624 0.574274 0.484834 1.0000\n Si Si1 1.0 0.5445310000000002 0.09299400000000001 0.092072 1.0000\n Si Si2 1.0 0.504988 0.12304800000000003 0.722542 1.0000\n Si Si3 1.0 0.020501999999999992 0.614501 0.8616649999999999 1.0000\n Si Si4 1.0 0.4527 0.606152 0.228441 1.0000\n Si Si5 1.0 0.553023 0.4879670000000001 0.077852 1.0000\n Si Si6 1.0 0.49623000000000006 0.205373 0.568024 1.0000\n Si Si7 1.0 0.48907600000000007 0.5955560000000001 0.5874839999999998 1.0000\n Si Si8 1.0 0.452819 0.004130999999999998 0.241066 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14Si8Rb\n_chemical_formula_sum \"Mg14 Si8 Rb1\"\n_cell_length_a 4.510152\n_cell_length_b 6.18780927\n_cell_length_c 15.49498043\n_cell_angle_alpha 93.37384975000002\n_cell_angle_beta 91.72385019000001\n_cell_angle_gamma 90.04907515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.014681999999999992 0.04324000000000001 0.825069 1.0000\n Mg Mg2 1.0 0.509701 0.7050430000000002 0.75865 1.0000\n Mg Mg3 1.0 0.9938410000000001 0.903748 0.63463 1.0000\n Mg Mg4 1.0 0.002327000000000005 0.4032930000000001 0.686315 1.0000\n Mg Mg5 1.0 0.041673 0.274879 0.00814 1.0000\n Mg Mg6 1.0 0.4772910000000001 0.8427740000000002 0.44271 1.0000\n Mg Mg7 1.0 0.957594 0.294196 0.217301 1.0000\n Mg Mg8 1.0 0.472021 0.34922700000000007 0.366277 1.0000\n Mg Mg9 1.0 0.52397 0.350848 0.882393 1.0000\n Mg Mg10 1.0 0.5257870000000001 0.8312920000000001 0.94906 1.0000\n Mg Mg11 1.0 0.04403 0.784065 0.09818099999999999 1.0000\n Mg Mg12 1.0 0.9607270000000001 0.7868300000000003 0.307394 1.0000\n Mg Mg13 1.0 0.982473 0.11914 0.463567 1.0000\n Mg Mg14 1.0 0.983624 0.574274 0.484834 1.0000\n Si Si1 1.0 0.5445310000000002 0.09299400000000001 0.092072 1.0000\n Si Si2 1.0 0.504988 0.12304800000000003 0.722542 1.0000\n Si Si3 1.0 0.020501999999999992 0.614501 0.8616649999999999 1.0000\n Si Si4 1.0 0.4527 0.606152 0.228441 1.0000\n Si Si5 1.0 0.553023 0.4879670000000001 0.077852 1.0000\n Si Si6 1.0 0.49623000000000006 0.205373 0.568024 1.0000\n Si Si7 1.0 0.48907600000000007 0.5955560000000001 0.5874839999999998 1.0000\n Si Si8 1.0 0.452819 0.004130999999999998 0.241066 1.0000\n Rb Rb1 1.0 0.41353377599999985 0.14939438800000002 0.567983136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "780d2ac8-bac7-476e-82f6-6cfb7cf175b3", "mp_id": "mp-1233723", "action_prompt": "Insert a Tb atom in the line between atoms at indices 31 and 27, and the inserted atom must be 4.02 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgAlBi12O20\n_chemical_formula_sum \"Mg1 Al1 Bi12 O20\"\n_cell_length_a 8.99253013\n_cell_length_b 8.98975872\n_cell_length_c 8.98900456\n_cell_angle_alpha 108.47524051\n_cell_angle_beta 108.55081522000002\n_cell_angle_gamma 108.60741344\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.82904031 0.83056192 0.82912386 1.0000\n Al Al1 1.0 0.07517884999999998 0.07577252 0.07547893 1.0000\n Bi Bi1 1.0 0.7906910600000001 0.62390705 0.45179309 1.0000\n Bi Bi2 1.0 0.19457413999999998 0.70660271 0.86420084 1.0000\n Bi Bi3 1.0 0.8342103299999999 0.31399218 0.12185181 1.0000\n Bi Bi4 1.0 0.62558268 0.4523018999999999 0.79065683 1.0000\n Bi Bi5 1.0 0.15255707 0.30963249 0.49902699 1.0000\n Bi Bi6 1.0 0.70642109 0.86382658 0.19444415 1.0000\n Bi Bi7 1.0 0.31489109999999987 0.12283893 0.83498483 1.0000\n Bi Bi8 1.0 0.30910602 0.49909351 0.15256730000000002 1.0000\n Bi Bi9 1.0 0.45107081000000004 0.7919685600000003 0.6243373700000002 1.0000\n Bi Bi10 1.0 0.12130084999999999 0.83455127 0.31308233 1.0000\n Bi Bi11 1.0 0.49889964 0.15127086 0.30905466 1.0000\n Bi Bi12 1.0 0.8647960399999999 0.19438234 0.70703814 1.0000\n O O1 1.0 0.25795983 0.25841375 0.258549 1.0000\n O O2 1.0 0.8494011899999998 0.04086122 0.02801508 1.0000\n O O3 1.0 0.02735082999999999 0.84985025 0.03991709 1.0000\n O O4 1.0 0.04036073999999999 0.02936095999999997 0.84998906 1.0000\n O O5 1.0 0.62719234 0.73347287 0.3530829 1.0000\n O O6 1.0 0.35921967000000005 0.73875593 0.11240845 1.0000\n O O7 1.0 0.61588792 0.22516593 0.86947425 1.0000\n O O8 1.0 0.73338484 0.35172508 0.6263407 1.0000\n O O9 1.0 0.36119123999999997 0.24778742000000004 0.61002395 1.0000\n O O10 1.0 0.7382205 0.11179695000000006 0.35846735000000013 1.0000\n O O11 1.0 0.22644501999999997 0.87044208 0.61639647 1.0000\n O O12 1.0 0.24628638 0.60946912 0.36087325000000003 1.0000\n O O13 1.0 0.35298350999999994 0.62806008 0.73392472 1.0000\n O O14 1.0 0.86914706 0.61632979 0.22531332000000007 1.0000\n O O15 1.0 0.60916267 0.36037604 0.24673318 1.0000\n O O16 1.0 0.11241792999999996 0.35959672 0.73862919 1.0000\n O O17 1.0 0.6282885799999995 0.62711554 0.62759052 1.0000\n O O18 1.0 0.39022308999999994 0.9943731799999999 0.99954735 1.0000\n O O19 1.0 0.99932781 0.39067002 0.99412179 1.0000\n O O20 1.0 0.99437187 0.99996025 0.39010425 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgAlBi12O20Tb\n_chemical_formula_sum \"Mg1 Al1 Bi12 O20 Tb1\"\n_cell_length_a 8.99253013\n_cell_length_b 8.98975872\n_cell_length_c 8.98900456\n_cell_angle_alpha 108.47524051\n_cell_angle_beta 108.55081522000002\n_cell_angle_gamma 108.60741344\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.82904031 0.83056192 0.82912386 1.0000\n Al Al1 1.0 0.07517884999999998 0.07577252 0.07547893 1.0000\n Bi Bi1 1.0 0.7906910600000001 0.62390705 0.45179309 1.0000\n Bi Bi2 1.0 0.19457413999999998 0.70660271 0.86420084 1.0000\n Bi Bi3 1.0 0.8342103299999999 0.31399218 0.12185181 1.0000\n Bi Bi4 1.0 0.62558268 0.4523018999999999 0.79065683 1.0000\n Bi Bi5 1.0 0.15255707 0.30963249 0.49902699 1.0000\n Bi Bi6 1.0 0.70642109 0.86382658 0.19444415 1.0000\n Bi Bi7 1.0 0.31489109999999987 0.12283893 0.83498483 1.0000\n Bi Bi8 1.0 0.30910602 0.49909351 0.15256730000000002 1.0000\n Bi Bi9 1.0 0.45107081000000004 0.7919685600000003 0.6243373700000002 1.0000\n Bi Bi10 1.0 0.12130084999999999 0.83455127 0.31308233 1.0000\n Bi Bi11 1.0 0.49889964 0.15127086 0.30905466 1.0000\n Bi Bi12 1.0 0.8647960399999999 0.19438234 0.70703814 1.0000\n O O1 1.0 0.25795983 0.25841375 0.258549 1.0000\n O O2 1.0 0.8494011899999998 0.04086122 0.02801508 1.0000\n O O3 1.0 0.02735082999999999 0.84985025 0.03991709 1.0000\n O O4 1.0 0.04036073999999999 0.02936095999999997 0.84998906 1.0000\n O O5 1.0 0.62719234 0.73347287 0.3530829 1.0000\n O O6 1.0 0.35921967000000005 0.73875593 0.11240845 1.0000\n O O7 1.0 0.61588792 0.22516593 0.86947425 1.0000\n O O8 1.0 0.73338484 0.35172508 0.6263407 1.0000\n O O9 1.0 0.36119123999999997 0.24778742000000004 0.61002395 1.0000\n O O10 1.0 0.7382205 0.11179695000000006 0.35846735000000013 1.0000\n O O11 1.0 0.22644501999999997 0.87044208 0.61639647 1.0000\n O O12 1.0 0.24628638 0.60946912 0.36087325000000003 1.0000\n O O13 1.0 0.35298350999999994 0.62806008 0.73392472 1.0000\n O O14 1.0 0.86914706 0.61632979 0.22531332000000007 1.0000\n O O15 1.0 0.60916267 0.36037604 0.24673318 1.0000\n O O16 1.0 0.11241792999999996 0.35959672 0.73862919 1.0000\n O O17 1.0 0.6282885799999995 0.62711554 0.62759052 1.0000\n O O18 1.0 0.39022308999999994 0.9943731799999999 0.99954735 1.0000\n O O19 1.0 0.99932781 0.39067002 0.99412179 1.0000\n O O20 1.0 0.99437187 0.99996025 0.39010425 1.0000\n Tb Tb1 1.0 0.5908922334299999 0.8359729995899999 0.6751432914300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2096727-1de4-4eda-bda1-dbb445e60b81", "mp_id": "mp-703316", "action_prompt": "Insert a Bh atom in the line between atoms at indices 23 and 39, and the inserted atom must be 5.27 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Mg8H28\n_chemical_formula_sum \"La4 Mg8 H28\"\n_cell_length_a 6.33773359\n_cell_length_b 6.33773359\n_cell_length_c 9.5362298\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.77077018 0.22922982 0.75 1.0000\n La La2 1.0 0.22922982 0.77077018 0.25 1.0000\n La La3 1.0 0.72922982 0.72922982 0.49999999999999994 1.0000\n La La4 1.0 0.27077018 0.27077018 0.0 1.0000\n Mg Mg1 1.0 0.52397345 0.2375168 0.39728218 1.0000\n Mg Mg2 1.0 0.47602654999999994 0.7624832000000001 0.89728218 1.0000\n Mg Mg3 1.0 0.7375168 0.9760265500000002 0.14728218 1.0000\n Mg Mg4 1.0 0.2624832 0.02397345 0.6472821800000002 1.0000\n Mg Mg5 1.0 0.7624832000000001 0.47602654999999994 0.10271782 1.0000\n Mg Mg6 1.0 0.2375168 0.52397345 0.60271782 1.0000\n Mg Mg7 1.0 0.9760265500000002 0.7375168 0.85271782 1.0000\n Mg Mg8 1.0 0.02397345 0.2624832 0.35271782 1.0000\n H H1 1.0 0.53234457 0.46808624 0.6213307700000001 1.0000\n H H2 1.0 0.46765543 0.53191376 0.12133077 1.0000\n H H3 1.0 0.9680862400000001 0.96765543 0.37133077 1.0000\n H H4 1.0 0.03191376 0.03234457 0.8713307700000001 1.0000\n H H5 1.0 0.53191376 0.46765543 0.8786692300000001 1.0000\n H H6 1.0 0.46808624 0.53234457 0.37866923 1.0000\n H H7 1.0 0.96765543 0.9680862400000001 0.62866923 1.0000\n H H8 1.0 0.03234457 0.03191376 0.12866923 1.0000\n H H9 1.0 0.56823312 0.06481681 0.57127083 1.0000\n H H10 1.0 0.43176688 0.9351831900000002 0.07127083000000001 1.0000\n H H11 1.0 0.56481681 0.93176688 0.32127083 1.0000\n H H12 1.0 0.43518318999999994 0.06823312 0.8212708300000001 1.0000\n H H13 1.0 0.9351831900000002 0.43176688 0.92872917 1.0000\n H H14 1.0 0.06481681 0.56823312 0.42872917000000005 1.0000\n H H15 1.0 0.93176688 0.56481681 0.67872917 1.0000\n H H16 1.0 0.06823312 0.43518318999999994 0.17872917 1.0000\n H H17 1.0 0.8011488400000001 0.33626153000000003 0.4939639400000001 1.0000\n H H18 1.0 0.19885116 0.66373847 0.99396394 1.0000\n H H19 1.0 0.83626153 0.69885116 0.24396394000000005 1.0000\n H H20 1.0 0.16373847 0.30114884 0.74396394 1.0000\n H H21 1.0 0.66373847 0.19885116 0.006036060000000001 1.0000\n H H22 1.0 0.33626153000000003 0.8011488400000001 0.50603606 1.0000\n H H23 1.0 0.69885116 0.83626153 0.7560360600000002 1.0000\n H H24 1.0 0.30114884 0.16373847 0.25603606 1.0000\n H H25 1.0 0.25804665 0.74195335 0.75 1.0000\n H H26 1.0 0.74195335 0.25804665 0.25 1.0000\n H H27 1.0 0.24195335000000004 0.24195335000000004 0.49999999999999994 1.0000\n H H28 1.0 0.7580466500000002 0.7580466500000002 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Mg8H28Bh\n_chemical_formula_sum \"La4 Mg8 H28 Bh1\"\n_cell_length_a 6.33773359\n_cell_length_b 6.33773359\n_cell_length_c 9.5362298\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.77077018 0.22922982 0.75 1.0000\n La La2 1.0 0.22922982 0.77077018 0.25 1.0000\n La La3 1.0 0.72922982 0.72922982 0.49999999999999994 1.0000\n La La4 1.0 0.27077018 0.27077018 0.0 1.0000\n Mg Mg1 1.0 0.52397345 0.2375168 0.39728218 1.0000\n Mg Mg2 1.0 0.47602654999999994 0.7624832000000001 0.89728218 1.0000\n Mg Mg3 1.0 0.7375168 0.9760265500000002 0.14728218 1.0000\n Mg Mg4 1.0 0.2624832 0.02397345 0.6472821800000002 1.0000\n Mg Mg5 1.0 0.7624832000000001 0.47602654999999994 0.10271782 1.0000\n Mg Mg6 1.0 0.2375168 0.52397345 0.60271782 1.0000\n Mg Mg7 1.0 0.9760265500000002 0.7375168 0.85271782 1.0000\n Mg Mg8 1.0 0.02397345 0.2624832 0.35271782 1.0000\n H H1 1.0 0.53234457 0.46808624 0.6213307700000001 1.0000\n H H2 1.0 0.46765543 0.53191376 0.12133077 1.0000\n H H3 1.0 0.9680862400000001 0.96765543 0.37133077 1.0000\n H H4 1.0 0.03191376 0.03234457 0.8713307700000001 1.0000\n H H5 1.0 0.53191376 0.46765543 0.8786692300000001 1.0000\n H H6 1.0 0.46808624 0.53234457 0.37866923 1.0000\n H H7 1.0 0.96765543 0.9680862400000001 0.62866923 1.0000\n H H8 1.0 0.03234457 0.03191376 0.12866923 1.0000\n H H9 1.0 0.56823312 0.06481681 0.57127083 1.0000\n H H10 1.0 0.43176688 0.9351831900000002 0.07127083000000001 1.0000\n H H11 1.0 0.56481681 0.93176688 0.32127083 1.0000\n H H12 1.0 0.43518318999999994 0.06823312 0.8212708300000001 1.0000\n H H13 1.0 0.9351831900000002 0.43176688 0.92872917 1.0000\n H H14 1.0 0.06481681 0.56823312 0.42872917000000005 1.0000\n H H15 1.0 0.93176688 0.56481681 0.67872917 1.0000\n H H16 1.0 0.06823312 0.43518318999999994 0.17872917 1.0000\n H H17 1.0 0.8011488400000001 0.33626153000000003 0.4939639400000001 1.0000\n H H18 1.0 0.19885116 0.66373847 0.99396394 1.0000\n H H19 1.0 0.83626153 0.69885116 0.24396394000000005 1.0000\n H H20 1.0 0.16373847 0.30114884 0.74396394 1.0000\n H H21 1.0 0.66373847 0.19885116 0.006036060000000001 1.0000\n H H22 1.0 0.33626153000000003 0.8011488400000001 0.50603606 1.0000\n H H23 1.0 0.69885116 0.83626153 0.7560360600000002 1.0000\n H H24 1.0 0.30114884 0.16373847 0.25603606 1.0000\n H H25 1.0 0.25804665 0.74195335 0.75 1.0000\n H H26 1.0 0.74195335 0.25804665 0.25 1.0000\n H H27 1.0 0.24195335000000004 0.24195335000000004 0.49999999999999994 1.0000\n H H28 1.0 0.7580466500000002 0.7580466500000002 0.0 1.0000\n Bh Bh1 1.0 0.62018395258 0.46349627269000004 0.35068264441000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8d70135-0412-4e46-8ef2-571adc428671", "mp_id": "mp-1202826", "action_prompt": "Insert a Db atom in the line between atoms at indices 9 and 24, and the inserted atom must be 2.91 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd8U4S20\n_chemical_formula_sum \"Gd8 U4 S20\"\n_cell_length_a 7.4439669\n_cell_length_b 8.00870386\n_cell_length_c 11.77541072\n_cell_angle_alpha 89.99970638999999\n_cell_angle_beta 89.99995996999999\n_cell_angle_gamma 89.99990333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.51611344 0.9990652800000001 0.8218276 1.0000\n Gd Gd2 1.0 0.98359876 0.50101845 0.32151484 1.0000\n Gd Gd3 1.0 0.48388157 0.49907011 0.17817088 1.0000\n Gd Gd4 1.0 0.01639871 0.00101073 0.67848385 1.0000\n Gd Gd5 1.0 0.48360364 0.0010135700000000007 0.17849291 1.0000\n Gd Gd6 1.0 0.01612015 0.4990727500000002 0.67817528 1.0000\n Gd Gd7 1.0 0.51640346 0.50101905 0.8215095000000001 1.0000\n Gd Gd8 1.0 0.9838820099999999 0.9990684500000001 0.32182686 1.0000\n U U1 1.0 0.07537721 0.25004937 0.99015748 1.0000\n U U2 1.0 0.42462173 0.25004081 0.49016521 1.0000\n U U3 1.0 0.9246202199999999 0.75004085 0.00983809 1.0000\n U U4 1.0 0.57538125 0.75004242 0.50983294 1.0000\n S S1 1.0 0.83933662 0.45697793000000014 0.09947896 1.0000\n S S2 1.0 0.66029647 0.04254655 0.59998386 1.0000\n S S3 1.0 0.16065334 0.9569803900000003 0.9005176400000001 1.0000\n S S4 1.0 0.33970025 0.54254721 0.40001082 1.0000\n S S5 1.0 0.16031086 0.54255925 0.9000248000000001 1.0000\n S S6 1.0 0.33933573999999994 0.95698074 0.40052290000000007 1.0000\n S S7 1.0 0.8396971 0.04256413 0.09998422 1.0000\n S S8 1.0 0.66066472 0.45697107000000015 0.59947685 1.0000\n S S9 1.0 0.82703692 0.25037329 0.81464744 1.0000\n S S10 1.0 0.67296486 0.25038046 0.31464932 1.0000\n S S11 1.0 0.17296284 0.75037512 0.18535326 1.0000\n S S12 1.0 0.32703504 0.7503806400000004 0.6853522 1.0000\n S S13 1.0 0.4599349 0.24990591 0.99981711 1.0000\n S S14 1.0 0.04006604 0.24990678 0.49981646 1.0000\n S S15 1.0 0.54006189 0.74991032 0.00018316 1.0000\n S S16 1.0 0.95993592 0.74990521 0.50018328 1.0000\n S S17 1.0 0.20148366 0.25005666 0.21622177 1.0000\n S S18 1.0 0.29851512 0.25005733 0.71622762 1.0000\n S S19 1.0 0.79851538 0.75005363 0.78377958 1.0000\n S S20 1.0 0.70148819 0.75005354 0.28377331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd8U4S20Db\n_chemical_formula_sum \"Gd8 U4 S20 Db1\"\n_cell_length_a 7.4439669\n_cell_length_b 8.00870386\n_cell_length_c 11.77541072\n_cell_angle_alpha 89.99970638999999\n_cell_angle_beta 89.99995996999999\n_cell_angle_gamma 89.99990333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.51611344 0.9990652800000001 0.8218276 1.0000\n Gd Gd2 1.0 0.98359876 0.50101845 0.32151484 1.0000\n Gd Gd3 1.0 0.48388157 0.49907011 0.17817088 1.0000\n Gd Gd4 1.0 0.01639871 0.00101073 0.67848385 1.0000\n Gd Gd5 1.0 0.48360364 0.0010135700000000007 0.17849291 1.0000\n Gd Gd6 1.0 0.01612015 0.4990727500000002 0.67817528 1.0000\n Gd Gd7 1.0 0.51640346 0.50101905 0.8215095000000001 1.0000\n Gd Gd8 1.0 0.9838820099999999 0.9990684500000001 0.32182686 1.0000\n U U1 1.0 0.07537721 0.25004937 0.99015748 1.0000\n U U2 1.0 0.42462173 0.25004081 0.49016521 1.0000\n U U3 1.0 0.9246202199999999 0.75004085 0.00983809 1.0000\n U U4 1.0 0.57538125 0.75004242 0.50983294 1.0000\n S S1 1.0 0.83933662 0.45697793000000014 0.09947896 1.0000\n S S2 1.0 0.66029647 0.04254655 0.59998386 1.0000\n S S3 1.0 0.16065334 0.9569803900000003 0.9005176400000001 1.0000\n S S4 1.0 0.33970025 0.54254721 0.40001082 1.0000\n S S5 1.0 0.16031086 0.54255925 0.9000248000000001 1.0000\n S S6 1.0 0.33933573999999994 0.95698074 0.40052290000000007 1.0000\n S S7 1.0 0.8396971 0.04256413 0.09998422 1.0000\n S S8 1.0 0.66066472 0.45697107000000015 0.59947685 1.0000\n S S9 1.0 0.82703692 0.25037329 0.81464744 1.0000\n S S10 1.0 0.67296486 0.25038046 0.31464932 1.0000\n S S11 1.0 0.17296284 0.75037512 0.18535326 1.0000\n S S12 1.0 0.32703504 0.7503806400000004 0.6853522 1.0000\n S S13 1.0 0.4599349 0.24990591 0.99981711 1.0000\n S S14 1.0 0.04006604 0.24990678 0.49981646 1.0000\n S S15 1.0 0.54006189 0.74991032 0.00018316 1.0000\n S S16 1.0 0.95993592 0.74990521 0.50018328 1.0000\n S S17 1.0 0.20148366 0.25005666 0.21622177 1.0000\n S S18 1.0 0.29851512 0.25005733 0.71622762 1.0000\n S S19 1.0 0.79851538 0.75005363 0.78377958 1.0000\n S S20 1.0 0.70148819 0.75005354 0.28377331 1.0000\n Db Db1 1.0 0.44171330428 0.2499755184 0.7368367295999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22705134-a6b5-4852-86bb-775d25b51ccf", "mp_id": "mp-1210721", "action_prompt": "Insert a Kr atom in the line between atoms at indices 16 and 3, and the inserted atom must be 5.63 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Cr8O8\n_chemical_formula_sum \"Nd4 Cr8 O8\"\n_cell_length_a 8.0100726\n_cell_length_b 8.010072599999999\n_cell_length_c 8.0100726\n_cell_angle_alpha 112.69276483000002\n_cell_angle_beta 112.69276483\n_cell_angle_gamma 103.20412211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.875 0.125 0.25 1.0000\n Nd Nd2 1.0 0.875 0.6250000000000001 0.7500000000000001 1.0000\n Nd Nd3 1.0 0.375 0.125 0.25 1.0000\n Nd Nd4 1.0 0.8750000000000002 0.1250000000000001 0.7500000000000001 1.0000\n Cr Cr1 1.0 0.50721 0.1996190000000001 0.692409 1.0000\n Cr Cr2 1.0 0.50721 0.8148010000000001 0.307591 1.0000\n Cr Cr3 1.0 0.564801 0.75721 0.807591 1.0000\n Cr Cr4 1.0 0.24279 0.435199 0.192409 1.0000\n Cr Cr5 1.0 0.2427900000000001 0.050380999999999995 0.807591 1.0000\n Cr Cr6 1.0 0.9496189999999999 0.75721 0.192409 1.0000\n Cr Cr7 1.0 0.18519899999999992 0.49279 0.692409 1.0000\n Cr Cr8 1.0 0.8003810000000001 0.49279 0.307591 1.0000\n O O1 1.0 0.661899 0.500367 0.838467 1.0000\n O O2 1.0 0.661899 0.823432 0.16153300000000004 1.0000\n O O3 1.0 0.5734320000000003 0.9118990000000007 0.661533 1.0000\n O O4 1.0 0.08810099999999998 0.426568 0.338467 1.0000\n O O5 1.0 0.08810099999999998 0.749633 0.661533 1.0000\n O O6 1.0 0.25036700000000006 0.9118990000000003 0.338467 1.0000\n O O7 1.0 0.17656800000000006 0.33810100000000015 0.838467 1.0000\n O O8 1.0 0.49963300000000005 0.33810100000000015 0.16153300000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Cr8O8Kr\n_chemical_formula_sum \"Nd4 Cr8 O8 Kr1\"\n_cell_length_a 8.0100726\n_cell_length_b 8.010072599999999\n_cell_length_c 8.0100726\n_cell_angle_alpha 112.69276483000002\n_cell_angle_beta 112.69276483\n_cell_angle_gamma 103.20412211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.875 0.125 0.25 1.0000\n Nd Nd2 1.0 0.875 0.6250000000000001 0.7500000000000001 1.0000\n Nd Nd3 1.0 0.375 0.125 0.25 1.0000\n Nd Nd4 1.0 0.8750000000000002 0.1250000000000001 0.7500000000000001 1.0000\n Cr Cr1 1.0 0.50721 0.1996190000000001 0.692409 1.0000\n Cr Cr2 1.0 0.50721 0.8148010000000001 0.307591 1.0000\n Cr Cr3 1.0 0.564801 0.75721 0.807591 1.0000\n Cr Cr4 1.0 0.24279 0.435199 0.192409 1.0000\n Cr Cr5 1.0 0.2427900000000001 0.050380999999999995 0.807591 1.0000\n Cr Cr6 1.0 0.9496189999999999 0.75721 0.192409 1.0000\n Cr Cr7 1.0 0.18519899999999992 0.49279 0.692409 1.0000\n Cr Cr8 1.0 0.8003810000000001 0.49279 0.307591 1.0000\n O O1 1.0 0.661899 0.500367 0.838467 1.0000\n O O2 1.0 0.661899 0.823432 0.16153300000000004 1.0000\n O O3 1.0 0.5734320000000003 0.9118990000000007 0.661533 1.0000\n O O4 1.0 0.08810099999999998 0.426568 0.338467 1.0000\n O O5 1.0 0.08810099999999998 0.749633 0.661533 1.0000\n O O6 1.0 0.25036700000000006 0.9118990000000003 0.338467 1.0000\n O O7 1.0 0.17656800000000006 0.33810100000000015 0.838467 1.0000\n O O8 1.0 0.49963300000000005 0.33810100000000015 0.16153300000000004 1.0000\n Kr Kr1 1.0 0.5869949660000001 0.35361567800000016 0.7176210780000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1836927-482a-464a-8f42-f7c0927c61cf", "mp_id": "mp-866810", "action_prompt": "Insert a Th atom in the line between atoms at indices 12 and 9, and the inserted atom must be 2.85 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Sn2S8\n_chemical_formula_sum \"Ca4 Sn2 S8\"\n_cell_length_a 6.18460896\n_cell_length_b 6.18460896\n_cell_length_c 9.736881\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.59572336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.523994 0.14547100000000002 0.25 1.0000\n Ca Ca2 1.0 0.14547099999999993 0.523994 0.75 1.0000\n Ca Ca3 1.0 0.7920320000000001 0.7920320000000002 0.4999999999999999 1.0000\n Ca Ca4 1.0 0.7920320000000001 0.7920320000000002 0.0 1.0000\n Sn Sn1 1.0 0.099002 0.543302 0.25 1.0000\n Sn Sn2 1.0 0.543302 0.099002 0.75 1.0000\n S S1 1.0 0.05244799999999991 0.919885 0.25 1.0000\n S S2 1.0 0.919885 0.052448 0.75 1.0000\n S S3 1.0 0.507501 0.61812 0.25 1.0000\n S S4 1.0 0.6181199999999998 0.507501 0.75 1.0000\n S S5 1.0 0.88398 0.3484960000000001 0.447412 1.0000\n S S6 1.0 0.3484960000000001 0.8839800000000001 0.5525879999999999 1.0000\n S S7 1.0 0.88398 0.3484960000000001 0.052588 1.0000\n S S8 1.0 0.3484960000000001 0.8839800000000001 0.9474119999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn2S8Th\n_chemical_formula_sum \"Ca4 Sn2 S8 Th1\"\n_cell_length_a 6.18460896\n_cell_length_b 6.18460896\n_cell_length_c 9.736881\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.59572336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.523994 0.14547100000000002 0.25 1.0000\n Ca Ca2 1.0 0.14547099999999993 0.523994 0.75 1.0000\n Ca Ca3 1.0 0.7920320000000001 0.7920320000000002 0.4999999999999999 1.0000\n Ca Ca4 1.0 0.7920320000000001 0.7920320000000002 0.0 1.0000\n Sn Sn1 1.0 0.099002 0.543302 0.25 1.0000\n Sn Sn2 1.0 0.543302 0.099002 0.75 1.0000\n S S1 1.0 0.05244799999999991 0.919885 0.25 1.0000\n S S2 1.0 0.919885 0.052448 0.75 1.0000\n S S3 1.0 0.507501 0.61812 0.25 1.0000\n S S4 1.0 0.6181199999999998 0.507501 0.75 1.0000\n S S5 1.0 0.88398 0.3484960000000001 0.447412 1.0000\n S S6 1.0 0.3484960000000001 0.8839800000000001 0.5525879999999999 1.0000\n S S7 1.0 0.88398 0.3484960000000001 0.052588 1.0000\n S S8 1.0 0.3484960000000001 0.8839800000000001 0.9474119999999999 1.0000\n Th Th1 1.0 0.77790186 0.4119389950000001 0.330855388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa1854f9-ac46-4555-a8c0-430a43a94130", "mp_id": "mp-1104734", "action_prompt": "Insert a Nb atom in the line between atoms at indices 0 and 10, and the inserted atom must be 1.77 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Br12\n_chemical_formula_sum \"Te2 Br12\"\n_cell_length_a 7.428041\n_cell_length_b 7.428041\n_cell_length_c 11.0806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Te Te2 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.49999999999999994 0.49999999999999994 0.26837399999999995 1.0000\n Br Br2 1.0 0.0 0.0 0.768374 1.0000\n Br Br3 1.0 0.49999999999999994 0.49999999999999994 0.731626 1.0000\n Br Br4 1.0 0.0 0.0 0.231626 1.0000\n Br Br5 1.0 0.780972 0.705257 0.4999999999999999 1.0000\n Br Br6 1.0 0.219028 0.29474299999999987 0.4999999999999999 1.0000\n Br Br7 1.0 0.719028 0.2052569999999999 0.0 1.0000\n Br Br8 1.0 0.280972 0.794743 0.0 1.0000\n Br Br9 1.0 0.705257 0.219028 0.4999999999999999 1.0000\n Br Br10 1.0 0.29474299999999987 0.780972 0.4999999999999999 1.0000\n Br Br11 1.0 0.2052569999999999 0.280972 0.0 1.0000\n Br Br12 1.0 0.794743 0.719028 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Br12Nb\n_chemical_formula_sum \"Te2 Br12 Nb1\"\n_cell_length_a 7.428041\n_cell_length_b 7.428041\n_cell_length_c 11.0806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Te Te2 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.49999999999999994 0.49999999999999994 0.26837399999999995 1.0000\n Br Br2 1.0 0.0 0.0 0.768374 1.0000\n Br Br3 1.0 0.49999999999999994 0.49999999999999994 0.731626 1.0000\n Br Br4 1.0 0.0 0.0 0.231626 1.0000\n Br Br5 1.0 0.780972 0.705257 0.4999999999999999 1.0000\n Br Br6 1.0 0.219028 0.29474299999999987 0.4999999999999999 1.0000\n Br Br7 1.0 0.719028 0.2052569999999999 0.0 1.0000\n Br Br8 1.0 0.280972 0.794743 0.0 1.0000\n Br Br9 1.0 0.705257 0.219028 0.4999999999999999 1.0000\n Br Br10 1.0 0.29474299999999987 0.780972 0.4999999999999999 1.0000\n Br Br11 1.0 0.2052569999999999 0.280972 0.0 1.0000\n Br Br12 1.0 0.794743 0.719028 0.0 1.0000\n Nb Nb1 1.0 0.640601045 0.30753417999999993 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd44c6e0-66c3-496f-a616-4b369fb3066c", "mp_id": "mp-1234724", "action_prompt": "Insert a Ds atom in the line between atoms at indices 17 and 28, and the inserted atom must be 4.99 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4Te8O20\n_chemical_formula_sum \"Mg1 Co4 Te8 O20\"\n_cell_length_a 7.21797646\n_cell_length_b 10.99906875\n_cell_length_c 6.31252205\n_cell_angle_alpha 93.50586638\n_cell_angle_beta 89.91877175\n_cell_angle_gamma 88.66718852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.68270057 0.61521467 0.94107549 1.0000\n Co Co1 1.0 0.01166537 0.05236942 0.23780364 1.0000\n Co Co2 1.0 0.99614831 0.93602601 0.72884677 1.0000\n Co Co3 1.0 0.49755771 0.55455134 0.3234377 1.0000\n Co Co4 1.0 0.4791201999999999 0.42214518 0.7636959300000001 1.0000\n Te Te1 1.0 0.12914395 0.33674303 0.47057871 1.0000\n Te Te2 1.0 0.15108437 0.67259232 0.0006663700000000001 1.0000\n Te Te3 1.0 0.37016681 0.14785298 0.94011561 1.0000\n Te Te4 1.0 0.38035429 0.8529410000000001 0.50254536 1.0000\n Te Te5 1.0 0.6320653999999998 0.15918472 0.47065798 1.0000\n Te Te6 1.0 0.6142402 0.888126 0.9919198600000002 1.0000\n Te Te7 1.0 0.86588698 0.65415845 0.50098731 1.0000\n Te Te8 1.0 0.87992475 0.34057095 0.9966420400000002 1.0000\n O O1 1.0 0.014771329999999997 0.42935324 0.23626300000000003 1.0000\n O O2 1.0 0.9629845599999999 0.5815258099999999 0.84011154 1.0000\n O O3 1.0 0.15163242999999996 0.05772987000000001 0.9305505300000001 1.0000\n O O4 1.0 0.14688062 0.92703521 0.44463166 1.0000\n O O5 1.0 0.2044751599999999 0.19666109 0.30392821 1.0000\n O O6 1.0 0.1962370899999999 0.7917460100000001 0.80165978 1.0000\n O O7 1.0 0.27646118 0.29343585 0.81532777 1.0000\n O O8 1.0 0.33611493 0.70459801 0.34163763000000014 1.0000\n O O9 1.0 0.35260083999999986 0.42624349000000006 0.46563726 1.0000\n O O10 1.0 0.37251841999999996 0.57369523 0.94612852 1.0000\n O O11 1.0 0.50831334 0.94283569 0.27707891 1.0000\n O O12 1.0 0.45646748 0.07865961 0.65798275 1.0000\n O O13 1.0 0.6557874099999998 0.43760241000000005 0.04244415000000001 1.0000\n O O14 1.0 0.65379154 0.57128118 0.61483842 1.0000\n O O15 1.0 0.6755617999999997 0.28881481 0.6822096 1.0000\n O O16 1.0 0.71740114 0.66429516 0.24827311 1.0000\n O O17 1.0 0.8202419299999997 0.20827910000000002 0.15962471 1.0000\n O O18 1.0 0.79901841 0.8075955 0.6389561200000002 1.0000\n O O19 1.0 0.8517695199999996 0.07026985 0.52515771 1.0000\n O O20 1.0 0.8711989599999999 0.92836281 0.04400187000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4Te8O20Ds\n_chemical_formula_sum \"Mg1 Co4 Te8 O20 Ds1\"\n_cell_length_a 7.21797646\n_cell_length_b 10.99906875\n_cell_length_c 6.31252205\n_cell_angle_alpha 93.50586638\n_cell_angle_beta 89.91877175\n_cell_angle_gamma 88.66718852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.68270057 0.61521467 0.94107549 1.0000\n Co Co1 1.0 0.01166537 0.05236942 0.23780364 1.0000\n Co Co2 1.0 0.99614831 0.93602601 0.72884677 1.0000\n Co Co3 1.0 0.49755771 0.55455134 0.3234377 1.0000\n Co Co4 1.0 0.4791201999999999 0.42214518 0.7636959300000001 1.0000\n Te Te1 1.0 0.12914395 0.33674303 0.47057871 1.0000\n Te Te2 1.0 0.15108437 0.67259232 0.0006663700000000001 1.0000\n Te Te3 1.0 0.37016681 0.14785298 0.94011561 1.0000\n Te Te4 1.0 0.38035429 0.8529410000000001 0.50254536 1.0000\n Te Te5 1.0 0.6320653999999998 0.15918472 0.47065798 1.0000\n Te Te6 1.0 0.6142402 0.888126 0.9919198600000002 1.0000\n Te Te7 1.0 0.86588698 0.65415845 0.50098731 1.0000\n Te Te8 1.0 0.87992475 0.34057095 0.9966420400000002 1.0000\n O O1 1.0 0.014771329999999997 0.42935324 0.23626300000000003 1.0000\n O O2 1.0 0.9629845599999999 0.5815258099999999 0.84011154 1.0000\n O O3 1.0 0.15163242999999996 0.05772987000000001 0.9305505300000001 1.0000\n O O4 1.0 0.14688062 0.92703521 0.44463166 1.0000\n O O5 1.0 0.2044751599999999 0.19666109 0.30392821 1.0000\n O O6 1.0 0.1962370899999999 0.7917460100000001 0.80165978 1.0000\n O O7 1.0 0.27646118 0.29343585 0.81532777 1.0000\n O O8 1.0 0.33611493 0.70459801 0.34163763000000014 1.0000\n O O9 1.0 0.35260083999999986 0.42624349000000006 0.46563726 1.0000\n O O10 1.0 0.37251841999999996 0.57369523 0.94612852 1.0000\n O O11 1.0 0.50831334 0.94283569 0.27707891 1.0000\n O O12 1.0 0.45646748 0.07865961 0.65798275 1.0000\n O O13 1.0 0.6557874099999998 0.43760241000000005 0.04244415000000001 1.0000\n O O14 1.0 0.65379154 0.57128118 0.61483842 1.0000\n O O15 1.0 0.6755617999999997 0.28881481 0.6822096 1.0000\n O O16 1.0 0.71740114 0.66429516 0.24827311 1.0000\n O O17 1.0 0.8202419299999997 0.20827910000000002 0.15962471 1.0000\n O O18 1.0 0.79901841 0.8075955 0.6389561200000002 1.0000\n O O19 1.0 0.8517695199999996 0.07026985 0.52515771 1.0000\n O O20 1.0 0.8711989599999999 0.92836281 0.04400187000000001 1.0000\n Ds Ds1 1.0 0.6019927945 0.55907749425 0.26079550749999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa7a9442-a903-4d0a-b00f-96c0d4ea899f", "mp_id": "mp-1101228", "action_prompt": "Insert a P atom in the line between atoms at indices 17 and 7, and the inserted atom must be 4.72 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4F18\n_chemical_formula_sum \"V4 F18\"\n_cell_length_a 5.15948158\n_cell_length_b 5.15948158\n_cell_length_c 14.418455\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999463999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.355242 1.0000\n V V2 1.0 0.0 0.0 0.1518480000000001 1.0000\n V V3 1.0 0.0 0.0 0.651848 1.0000\n V V4 1.0 0.0 0.0 0.8552420000000001 1.0000\n F F1 1.0 0.0 0.704946 0.593515 1.0000\n F F2 1.0 0.295054 0.0 0.09351500000000003 1.0000\n F F3 1.0 0.0 0.295054 0.09351500000000003 1.0000\n F F4 1.0 0.295054 0.295054 0.593515 1.0000\n F F5 1.0 0.26873300000000006 0.268733 0.24515700000000004 1.0000\n F F6 1.0 0.704946 0.0 0.593515 1.0000\n F F7 1.0 0.30711000000000005 0.30711 0.909005 1.0000\n F F8 1.0 0.704946 0.704946 0.09351500000000003 1.0000\n F F9 1.0 0.26873300000000006 0.0 0.7451570000000002 1.0000\n F F10 1.0 0.30711000000000005 0.0 0.409005 1.0000\n F F11 1.0 0.7312670000000001 0.731267 0.7451570000000002 1.0000\n F F12 1.0 0.69289 0.69289 0.409005 1.0000\n F F13 1.0 0.0 0.69289 0.909005 1.0000\n F F14 1.0 0.0 0.731267 0.24515700000000004 1.0000\n F F15 1.0 0.69289 0.0 0.909005 1.0000\n F F16 1.0 0.7312670000000001 0.0 0.24515700000000004 1.0000\n F F17 1.0 0.0 0.30711 0.409005 1.0000\n F F18 1.0 0.0 0.268733 0.7451570000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4F18P\n_chemical_formula_sum \"V4 F18 P1\"\n_cell_length_a 5.15948158\n_cell_length_b 5.15948158\n_cell_length_c 14.418455\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999463999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.355242 1.0000\n V V2 1.0 0.0 0.0 0.1518480000000001 1.0000\n V V3 1.0 0.0 0.0 0.651848 1.0000\n V V4 1.0 0.0 0.0 0.8552420000000001 1.0000\n F F1 1.0 0.0 0.704946 0.593515 1.0000\n F F2 1.0 0.295054 0.0 0.09351500000000003 1.0000\n F F3 1.0 0.0 0.295054 0.09351500000000003 1.0000\n F F4 1.0 0.295054 0.295054 0.593515 1.0000\n F F5 1.0 0.26873300000000006 0.268733 0.24515700000000004 1.0000\n F F6 1.0 0.704946 0.0 0.593515 1.0000\n F F7 1.0 0.30711000000000005 0.30711 0.909005 1.0000\n F F8 1.0 0.704946 0.704946 0.09351500000000003 1.0000\n F F9 1.0 0.26873300000000006 0.0 0.7451570000000002 1.0000\n F F10 1.0 0.30711000000000005 0.0 0.409005 1.0000\n F F11 1.0 0.7312670000000001 0.731267 0.7451570000000002 1.0000\n F F12 1.0 0.69289 0.69289 0.409005 1.0000\n F F13 1.0 0.0 0.69289 0.909005 1.0000\n F F14 1.0 0.0 0.731267 0.24515700000000004 1.0000\n F F15 1.0 0.69289 0.0 0.909005 1.0000\n F F16 1.0 0.7312670000000001 0.0 0.24515700000000004 1.0000\n F F17 1.0 0.0 0.30711 0.409005 1.0000\n F F18 1.0 0.0 0.268733 0.7451570000000002 1.0000\n P P1 1.0 0.23220749799999998 0.387967369 0.519314746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64bcd906-86db-4aa5-a702-9c0cec21b571", "mp_id": "mp-1104537", "action_prompt": "Insert a Mc atom in the line between atoms at indices 12 and 5, and the inserted atom must be 1.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural NdAl8Cr4\n_chemical_formula_sum \"Nd1 Al8 Cr4\"\n_cell_length_a 5.060121\n_cell_length_b 6.84892539\n_cell_length_c 6.84892539\n_cell_angle_alpha 82.15673342\n_cell_angle_beta 68.32076968\n_cell_angle_gamma 68.32076968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.9999999999999998 0.340778 0.659222 1.0000\n Al Al2 1.0 0.0 0.659222 0.340778 1.0000\n Al Al3 1.0 0.659222 0.340778 0.340778 1.0000\n Al Al4 1.0 0.34077799999999975 0.659222 0.659222 1.0000\n Al Al5 1.0 0.49999999999999994 0.7738790000000001 0.22612100000000002 1.0000\n Al Al6 1.0 0.5 0.22612100000000002 0.7738790000000001 1.0000\n Al Al7 1.0 0.7261209999999999 0.7738790000000001 0.7738790000000001 1.0000\n Al Al8 1.0 0.273879 0.22612100000000002 0.22612100000000002 1.0000\n Cr Cr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cr Cr4 1.0 0.0 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NdAl8Cr4Mc\n_chemical_formula_sum \"Nd1 Al8 Cr4 Mc1\"\n_cell_length_a 5.060121\n_cell_length_b 6.84892539\n_cell_length_c 6.84892539\n_cell_angle_alpha 82.15673342\n_cell_angle_beta 68.32076968\n_cell_angle_gamma 68.32076968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.9999999999999998 0.340778 0.659222 1.0000\n Al Al2 1.0 0.0 0.659222 0.340778 1.0000\n Al Al3 1.0 0.659222 0.340778 0.340778 1.0000\n Al Al4 1.0 0.34077799999999975 0.659222 0.659222 1.0000\n Al Al5 1.0 0.49999999999999994 0.7738790000000001 0.22612100000000002 1.0000\n Al Al6 1.0 0.5 0.22612100000000002 0.7738790000000001 1.0000\n Al Al7 1.0 0.7261209999999999 0.7738790000000001 0.7738790000000001 1.0000\n Al Al8 1.0 0.273879 0.22612100000000002 0.22612100000000002 1.0000\n Cr Cr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cr Cr4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mc Mc1 1.0 0.19349999999999992 0.6059911729999999 0.08750882700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96e8ec08-f750-46f7-b54f-b9c48853047c", "mp_id": "mp-545706", "action_prompt": "Insert a Re atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.12 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca3Cu2Br2O4\n_chemical_formula_sum \"Ca3 Cu2 Br2 O4\"\n_cell_length_a 12.26960226\n_cell_length_b 12.26960226\n_cell_length_c 12.26960226\n_cell_angle_alpha 161.80740200000002\n_cell_angle_beta 161.80740200000002\n_cell_angle_gamma 25.838674319999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.867426 0.867426 0.0 1.0000\n Ca Ca2 1.0 0.13257399999999997 0.132574 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5657629999999998 0.565763 0.0 1.0000\n Cu Cu2 1.0 0.4342369999999998 0.43423700000000004 0.0 1.0000\n Br Br1 1.0 0.692119 0.692119 0.0 1.0000\n Br Br2 1.0 0.3078809999999999 0.307881 0.0 1.0000\n O O1 1.0 0.567844 0.06784399999999999 0.4999999999999999 1.0000\n O O2 1.0 0.4321559999999999 0.9321560000000001 0.4999999999999999 1.0000\n O O3 1.0 0.06784400000000003 0.567844 0.4999999999999999 1.0000\n O O4 1.0 0.932156 0.432156 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca3Cu2Br2O4Re\n_chemical_formula_sum \"Ca3 Cu2 Br2 O4 Re1\"\n_cell_length_a 12.26960226\n_cell_length_b 12.26960226\n_cell_length_c 12.26960226\n_cell_angle_alpha 161.80740200000002\n_cell_angle_beta 161.80740200000002\n_cell_angle_gamma 25.838674319999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.867426 0.867426 0.0 1.0000\n Ca Ca2 1.0 0.13257399999999997 0.132574 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5657629999999998 0.565763 0.0 1.0000\n Cu Cu2 1.0 0.4342369999999998 0.43423700000000004 0.0 1.0000\n Br Br1 1.0 0.692119 0.692119 0.0 1.0000\n Br Br2 1.0 0.3078809999999999 0.307881 0.0 1.0000\n O O1 1.0 0.567844 0.06784399999999999 0.4999999999999999 1.0000\n O O2 1.0 0.4321559999999999 0.9321560000000001 0.4999999999999999 1.0000\n O O3 1.0 0.06784400000000003 0.567844 0.4999999999999999 1.0000\n O O4 1.0 0.932156 0.432156 0.4999999999999999 1.0000\n Re Re1 1.0 0.43304042499999995 0.720540425 0.2874999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1021f075-b191-4a3f-81e5-4b20809c8e8d", "mp_id": "mp-1191832", "action_prompt": "Insert a Al atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.19 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Mo8O12\n_chemical_formula_sum \"Na2 Mo8 O12\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Mo8O12Al\n_chemical_formula_sum \"Na2 Mo8 O12 Al1\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n Al Al1 1.0 0.49238934300000003 0.7061106569999999 0.39949999999999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3141d1e3-8cdc-426d-b49b-7648bf3008ff", "mp_id": "mp-754658", "action_prompt": "Insert a Cr atom in the line between atoms at indices 14 and 8, and the inserted atom must be 0.81 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4O12\n_chemical_formula_sum \"Te4 O12\"\n_cell_length_a 5.12838914\n_cell_length_b 4.80121244\n_cell_length_c 8.3421979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.09938886 1.0000\n Te Te2 1.0 0.0 0.4999999999999999 0.41461266 1.0000\n Te Te3 1.0 0.4999999999999998 0.0 0.91461266 1.0000\n Te Te4 1.0 0.4999999999999998 0.4999999999999999 0.5993888599999999 1.0000\n O O1 1.0 0.13674052 0.24997336 0.25703932 1.0000\n O O2 1.0 0.18469161999999997 0.28628805 0.58070759 1.0000\n O O3 1.0 0.18470619999999996 0.21375345 0.93337233 1.0000\n O O4 1.0 0.3152938 0.71375345 0.43337233 1.0000\n O O5 1.0 0.31530838 0.7862880499999999 0.08070759 1.0000\n O O6 1.0 0.36325948 0.74997336 0.75703932 1.0000\n O O7 1.0 0.6367405199999999 0.25002664 0.75703932 1.0000\n O O8 1.0 0.68469162 0.21371195 0.08070759 1.0000\n O O9 1.0 0.6847061999999999 0.28624655 0.43337233 1.0000\n O O10 1.0 0.8152937999999998 0.78624655 0.93337233 1.0000\n O O11 1.0 0.81530838 0.71371195 0.58070759 1.0000\n O O12 1.0 0.8632594799999999 0.75002664 0.25703932 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4O12Cr\n_chemical_formula_sum \"Te4 O12 Cr1\"\n_cell_length_a 5.12838914\n_cell_length_b 4.80121244\n_cell_length_c 8.3421979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.09938886 1.0000\n Te Te2 1.0 0.0 0.4999999999999999 0.41461266 1.0000\n Te Te3 1.0 0.4999999999999998 0.0 0.91461266 1.0000\n Te Te4 1.0 0.4999999999999998 0.4999999999999999 0.5993888599999999 1.0000\n O O1 1.0 0.13674052 0.24997336 0.25703932 1.0000\n O O2 1.0 0.18469161999999997 0.28628805 0.58070759 1.0000\n O O3 1.0 0.18470619999999996 0.21375345 0.93337233 1.0000\n O O4 1.0 0.3152938 0.71375345 0.43337233 1.0000\n O O5 1.0 0.31530838 0.7862880499999999 0.08070759 1.0000\n O O6 1.0 0.36325948 0.74997336 0.75703932 1.0000\n O O7 1.0 0.6367405199999999 0.25002664 0.75703932 1.0000\n O O8 1.0 0.68469162 0.21371195 0.08070759 1.0000\n O O9 1.0 0.6847061999999999 0.28624655 0.43337233 1.0000\n O O10 1.0 0.8152937999999998 0.78624655 0.93337233 1.0000\n O O11 1.0 0.81530838 0.71371195 0.58070759 1.0000\n O O12 1.0 0.8632594799999999 0.75002664 0.25703932 1.0000\n Cr Cr1 1.0 0.7333083800000001 0.7256144304000001 0.49870759000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b3ecb8e-ce72-4c1d-97f8-02eadd06d8e6", "mp_id": "mp-17822", "action_prompt": "Insert a Tb atom in the line between atoms at indices 29 and 3, and the inserted atom must be 4.43 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Mo4O24\n_chemical_formula_sum \"Dy8 Mo4 O24\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Mo4O24Tb\n_chemical_formula_sum \"Dy8 Mo4 O24 Tb1\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n Tb Tb1 1.0 0.27472481750000005 0.4143130465 0.06291131999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4af008b4-8348-4e37-91e1-c4c8190b132d", "mp_id": "mp-1026735", "action_prompt": "Insert a Fr atom in the line between atoms at indices 9 and 1, and the inserted atom must be 0.43 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CeMg14Sb\n_chemical_formula_sum \"Ce1 Mg14 Sb1\"\n_cell_length_a 6.42162915\n_cell_length_b 6.42162863\n_cell_length_c 10.55270559\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17920419000000004 0.8396015899999999 0.125 1.0000\n Mg Mg2 1.0 0.1599918699999999 0.82999544 0.625 1.0000\n Mg Mg3 1.0 0.66039841 0.32079581 0.125 1.0000\n Mg Mg4 1.0 0.67000456 0.34000813 0.625 1.0000\n Mg Mg5 1.0 0.66039841 0.8396015899999999 0.125 1.0000\n Mg Mg6 1.0 0.67000456 0.82999544 0.625 1.0000\n Mg Mg7 1.0 0.33295502 0.16704498 0.37888988 1.0000\n Mg Mg8 1.0 0.33295502 0.16704498 0.87111012 1.0000\n Mg Mg9 1.0 0.33295502 0.66591105 0.37888988 1.0000\n Mg Mg10 1.0 0.33295502 0.66591105 0.87111012 1.0000\n Mg Mg11 1.0 0.83408895 0.16704498 0.37888988 1.0000\n Mg Mg12 1.0 0.83408895 0.16704498 0.87111012 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36146935 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88853065 1.0000\n Sb Sb1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CeMg14SbFr\n_chemical_formula_sum \"Ce1 Mg14 Sb1 Fr1\"\n_cell_length_a 6.42162915\n_cell_length_b 6.42162863\n_cell_length_c 10.55270559\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17920419000000004 0.8396015899999999 0.125 1.0000\n Mg Mg2 1.0 0.1599918699999999 0.82999544 0.625 1.0000\n Mg Mg3 1.0 0.66039841 0.32079581 0.125 1.0000\n Mg Mg4 1.0 0.67000456 0.34000813 0.625 1.0000\n Mg Mg5 1.0 0.66039841 0.8396015899999999 0.125 1.0000\n Mg Mg6 1.0 0.67000456 0.82999544 0.625 1.0000\n Mg Mg7 1.0 0.33295502 0.16704498 0.37888988 1.0000\n Mg Mg8 1.0 0.33295502 0.16704498 0.87111012 1.0000\n Mg Mg9 1.0 0.33295502 0.66591105 0.37888988 1.0000\n Mg Mg10 1.0 0.33295502 0.66591105 0.87111012 1.0000\n Mg Mg11 1.0 0.83408895 0.16704498 0.37888988 1.0000\n Mg Mg12 1.0 0.83408895 0.16704498 0.87111012 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36146935 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88853065 1.0000\n Sb Sb1 1.0 0.166667 0.333333 0.625 1.0000\n Fr Fr1 1.0 0.31265991044 0.68883820128 0.34537641584 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e783e60-d567-4b7b-8aa2-c27f29a0ce6f", "mp_id": "mp-558603", "action_prompt": "Insert a O atom in the line between atoms at indices 5 and 8, and the inserted atom must be 6.79 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Si8O18\n_chemical_formula_sum \"K4 Si8 O18\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Si8O19\n_chemical_formula_sum \"K4 Si8 O19\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n O O19 1.0 0.7226858269399999 0.7596146675399998 0.5488491825999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c20bd5f-367c-4b51-9ccd-d42d0111c166", "mp_id": "mp-754012", "action_prompt": "Insert a He atom in the line between atoms at indices 10 and 4, and the inserted atom must be 1.89 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2C4O12\n_chemical_formula_sum \"Mn2 C4 O12\"\n_cell_length_a 4.66888862\n_cell_length_b 11.27689333\n_cell_length_c 4.668973390000001\n_cell_angle_alpha 78.05049791\n_cell_angle_beta 120.0022389\n_cell_angle_gamma 90.00444884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7499900000000002 0.749989 0.500057 1.0000\n Mn Mn2 1.0 0.250019 0.25001 0.500005 1.0000\n C C1 1.0 0.883251 0.350156 0.7664540000000003 1.0000\n C C2 1.0 0.3832440000000002 0.8501509999999998 0.7664680000000004 1.0000\n C C3 1.0 0.616774 0.149854 0.23351600000000008 1.0000\n C C4 1.0 0.116755 0.649837 0.23356 1.0000\n O O1 1.0 0.909522 0.14765399999999995 0.2683030000000002 1.0000\n O O2 1.0 0.4096840000000001 0.647644 0.2683430000000001 1.0000\n O O3 1.0 0.141251 0.352359 0.05703000000000002 1.0000\n O O4 1.0 0.64138 0.8523199999999997 0.05724000000000001 1.0000\n O O5 1.0 0.915797 0.352361 0.506248 1.0000\n O O6 1.0 0.41583 0.8523459999999999 0.506139 1.0000\n O O7 1.0 0.584171 0.14765599999999995 0.49366000000000015 1.0000\n O O8 1.0 0.0841350000000001 0.6476489999999999 0.49385300000000015 1.0000\n O O9 1.0 0.35880000000000023 0.14765499999999993 0.9429610000000004 1.0000\n O O10 1.0 0.8586180000000001 0.6476479999999999 0.9428290000000004 1.0000\n O O11 1.0 0.5904780000000002 0.352369 0.7316850000000004 1.0000\n O O12 1.0 0.09030200000000016 0.85234 0.7316500000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2C4O12He\n_chemical_formula_sum \"Mn2 C4 O12 He1\"\n_cell_length_a 4.66888862\n_cell_length_b 11.27689333\n_cell_length_c 4.668973390000001\n_cell_angle_alpha 78.05049791\n_cell_angle_beta 120.0022389\n_cell_angle_gamma 90.00444884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7499900000000002 0.749989 0.500057 1.0000\n Mn Mn2 1.0 0.250019 0.25001 0.500005 1.0000\n C C1 1.0 0.883251 0.350156 0.7664540000000003 1.0000\n C C2 1.0 0.3832440000000002 0.8501509999999998 0.7664680000000004 1.0000\n C C3 1.0 0.616774 0.149854 0.23351600000000008 1.0000\n C C4 1.0 0.116755 0.649837 0.23356 1.0000\n O O1 1.0 0.909522 0.14765399999999995 0.2683030000000002 1.0000\n O O2 1.0 0.4096840000000001 0.647644 0.2683430000000001 1.0000\n O O3 1.0 0.141251 0.352359 0.05703000000000002 1.0000\n O O4 1.0 0.64138 0.8523199999999997 0.05724000000000001 1.0000\n O O5 1.0 0.915797 0.352361 0.506248 1.0000\n O O6 1.0 0.41583 0.8523459999999999 0.506139 1.0000\n O O7 1.0 0.584171 0.14765599999999995 0.49366000000000015 1.0000\n O O8 1.0 0.0841350000000001 0.6476489999999999 0.49385300000000015 1.0000\n O O9 1.0 0.35880000000000023 0.14765499999999993 0.9429610000000004 1.0000\n O O10 1.0 0.8586180000000001 0.6476479999999999 0.9428290000000004 1.0000\n O O11 1.0 0.5904780000000002 0.352369 0.7316850000000004 1.0000\n O O12 1.0 0.09030200000000016 0.85234 0.7316500000000004 1.0000\n He He1 1.0 0.7187408430000001 0.21890888699999997 0.32651761200000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f4d80ac-cd02-445f-b4fe-7a0a4de494d6", "mp_id": "mp-1026930", "action_prompt": "Insert a Nh atom in the line between atoms at indices 7 and 1, and the inserted atom must be 9.27 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S4\"\n_cell_length_a 3.3083593\n_cell_length_b 3.3083593000000002\n_cell_length_c 37.684738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.33283399999999996 1.0000\n Te Te2 1.0 0.0 0.0 0.23073 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093907 1.0000\n W W1 1.0 0.0 0.0 0.46968499999999996 1.0000\n W W2 1.0 0.333333 0.666667 0.281801 1.0000\n W W3 1.0 0.333333 0.666667 0.657536 1.0000\n Se Se1 1.0 0.0 0.0 0.702372 1.0000\n Se Se2 1.0 0.0 0.0 0.612696 1.0000\n S S1 1.0 0.333333 0.666667 0.05337599999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.4289799999999999 1.0000\n S S3 1.0 0.333333 0.666667 0.13446 1.0000\n S S4 1.0 0.333333 0.666667 0.510372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4Nh\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S4 Nh1\"\n_cell_length_a 3.3083593\n_cell_length_b 3.3083593000000002\n_cell_length_c 37.684738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.33283399999999996 1.0000\n Te Te2 1.0 0.0 0.0 0.23073 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093907 1.0000\n W W1 1.0 0.0 0.0 0.46968499999999996 1.0000\n W W2 1.0 0.333333 0.666667 0.281801 1.0000\n W W3 1.0 0.333333 0.666667 0.657536 1.0000\n Se Se1 1.0 0.0 0.0 0.702372 1.0000\n Se Se2 1.0 0.0 0.0 0.612696 1.0000\n S S1 1.0 0.333333 0.666667 0.05337599999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.4289799999999999 1.0000\n S S3 1.0 0.333333 0.666667 0.13446 1.0000\n S S4 1.0 0.333333 0.666667 0.510372 1.0000\n Nh Nh1 1.0 0.0 0.0 0.366709896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1576207a-08bc-4a4f-a1bc-0d82f74558ad", "mp_id": "mp-1041539", "action_prompt": "Insert a Cf atom in the line between atoms at indices 5 and 11, and the inserted atom must be 2.06 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Zn2O8\n_chemical_formula_sum \"Ti4 Zn2 O8\"\n_cell_length_a 6.1031153\n_cell_length_b 6.103115300000001\n_cell_length_c 6.1031153\n_cell_angle_alpha 121.13934974\n_cell_angle_beta 119.7363984\n_cell_angle_gamma 89.24758957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13106 0.8810599999999997 0.25 1.0000\n Ti Ti2 1.0 0.86894 0.11893999999999999 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.7417480000000002 0.24977399999999997 0.008025999999999998 1.0000\n O O2 1.0 0.734929 0.24407299999999993 0.49085599999999996 1.0000\n O O3 1.0 0.7417480000000002 0.733722 0.491974 1.0000\n O O4 1.0 0.253217 0.244073 0.009144 1.0000\n O O5 1.0 0.746783 0.7559269999999999 0.9908559999999998 1.0000\n O O6 1.0 0.265071 0.755927 0.5091439999999998 1.0000\n O O7 1.0 0.258252 0.266278 0.508026 1.0000\n O O8 1.0 0.2582519999999999 0.750226 0.9919739999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Zn2O8Cf\n_chemical_formula_sum \"Ti4 Zn2 O8 Cf1\"\n_cell_length_a 6.1031153\n_cell_length_b 6.103115300000001\n_cell_length_c 6.1031153\n_cell_angle_alpha 121.13934974\n_cell_angle_beta 119.7363984\n_cell_angle_gamma 89.24758957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13106 0.8810599999999997 0.25 1.0000\n Ti Ti2 1.0 0.86894 0.11893999999999999 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.7417480000000002 0.24977399999999997 0.008025999999999998 1.0000\n O O2 1.0 0.734929 0.24407299999999993 0.49085599999999996 1.0000\n O O3 1.0 0.7417480000000002 0.733722 0.491974 1.0000\n O O4 1.0 0.253217 0.244073 0.009144 1.0000\n O O5 1.0 0.746783 0.7559269999999999 0.9908559999999998 1.0000\n O O6 1.0 0.265071 0.755927 0.5091439999999998 1.0000\n O O7 1.0 0.258252 0.266278 0.508026 1.0000\n O O8 1.0 0.2582519999999999 0.750226 0.9919739999999999 1.0000\n Cf Cf1 1.0 0.3682048309999999 0.6435750469999999 0.2856297839999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28215db2-d736-443c-8311-96a7b0bbed33", "mp_id": "mp-543011", "action_prompt": "Insert a Fl atom in the line between atoms at indices 8 and 7, and the inserted atom must be 9.83 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn7S7\n_chemical_formula_sum \"Zn7 S7\"\n_cell_length_a 22.15738029\n_cell_length_b 22.15738029\n_cell_length_c 22.15738081\n_cell_angle_alpha 9.99203003000004\n_cell_angle_beta 9.992030030000002\n_cell_angle_gamma 9.992031460000021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 1.800000000000002e-05 1.799999999999998e-05 1.8e-05 1.0000\n Zn Zn2 1.0 0.714283 0.714283 0.714283 1.0000\n Zn Zn3 1.0 0.4285649999999999 0.42856500000000003 0.428565 1.0000\n Zn Zn4 1.0 0.8095340000000002 0.809534 0.809534 1.0000\n Zn Zn5 1.0 0.5238270000000003 0.523827 0.523827 1.0000\n Zn Zn6 1.0 0.9047779999999999 0.9047779999999999 0.904778 1.0000\n Zn Zn7 1.0 0.28571899999999995 0.285719 0.285719 1.0000\n S S1 1.0 0.03570400000000001 0.035704 0.035704 1.0000\n S S2 1.0 0.7499620000000006 0.7499619999999994 0.749962 1.0000\n S S3 1.0 0.46427700000000005 0.464277 0.464277 1.0000\n S S4 1.0 0.8452310000000002 0.845231 0.845231 1.0000\n S S5 1.0 0.5595450000000001 0.5595449999999998 0.559545 1.0000\n S S6 1.0 0.9404430000000004 0.9404429999999999 0.940443 1.0000\n S S7 1.0 0.321447 0.321447 0.321447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn7S7Fl\n_chemical_formula_sum \"Zn7 S7 Fl1\"\n_cell_length_a 22.15738029\n_cell_length_b 22.15738029\n_cell_length_c 22.15738081\n_cell_angle_alpha 9.99203003000004\n_cell_angle_beta 9.992030030000002\n_cell_angle_gamma 9.992031460000021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 1.800000000000002e-05 1.799999999999998e-05 1.8e-05 1.0000\n Zn Zn2 1.0 0.714283 0.714283 0.714283 1.0000\n Zn Zn3 1.0 0.4285649999999999 0.42856500000000003 0.428565 1.0000\n Zn Zn4 1.0 0.8095340000000002 0.809534 0.809534 1.0000\n Zn Zn5 1.0 0.5238270000000003 0.523827 0.523827 1.0000\n Zn Zn6 1.0 0.9047779999999999 0.9047779999999999 0.904778 1.0000\n Zn Zn7 1.0 0.28571899999999995 0.285719 0.285719 1.0000\n S S1 1.0 0.03570400000000001 0.035704 0.035704 1.0000\n S S2 1.0 0.7499620000000006 0.7499619999999994 0.749962 1.0000\n S S3 1.0 0.46427700000000005 0.464277 0.464277 1.0000\n S S4 1.0 0.8452310000000002 0.845231 0.845231 1.0000\n S S5 1.0 0.5595450000000001 0.5595449999999998 0.559545 1.0000\n S S6 1.0 0.9404430000000004 0.9404429999999999 0.940443 1.0000\n S S7 1.0 0.321447 0.321447 0.321447 1.0000\n Fl Fl1 1.0 0.6013963360000003 0.6013963359999995 0.601396336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fbac51d-96f8-4372-8aa1-81323a4ef886", "mp_id": "mp-1029915", "action_prompt": "Insert a Ge atom in the line between atoms at indices 18 and 2, and the inserted atom must be 1.28 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Sn4N8\n_chemical_formula_sum \"Ca8 Sn4 N8\"\n_cell_length_a 6.19494953\n_cell_length_b 6.19494953\n_cell_length_c 12.130428\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.08566149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5393000000000001 0.46070000000000005 0.862445 1.0000\n Ca Ca2 1.0 0.4607 0.5393 0.137555 1.0000\n Ca Ca3 1.0 0.9607 0.0393 0.3624449999999999 1.0000\n Ca Ca4 1.0 0.039299999999999995 0.9607 0.637555 1.0000\n Ca Ca5 1.0 0.861628 0.138372 0.9541739999999997 1.0000\n Ca Ca6 1.0 0.13837200000000008 0.8616280000000001 0.045826 1.0000\n Ca Ca7 1.0 0.638372 0.361628 0.4541739999999999 1.0000\n Ca Ca8 1.0 0.361628 0.638372 0.545826 1.0000\n Sn Sn1 1.0 0.742916 0.257084 0.6855719999999998 1.0000\n Sn Sn2 1.0 0.257084 0.742916 0.314428 1.0000\n Sn Sn3 1.0 0.7570840000000001 0.24291600000000002 0.18557199999999996 1.0000\n Sn Sn4 1.0 0.242916 0.757084 0.8144279999999998 1.0000\n N N1 1.0 0.561662 0.438338 0.640556 1.0000\n N N2 1.0 0.438338 0.561662 0.3594439999999999 1.0000\n N N3 1.0 0.938338 0.061662 0.14055599999999996 1.0000\n N N4 1.0 0.06166200000000008 0.9383380000000001 0.8594439999999998 1.0000\n N N5 1.0 0.8488429999999999 0.151157 0.545271 1.0000\n N N6 1.0 0.15115699999999999 0.848843 0.4547289999999999 1.0000\n N N7 1.0 0.651157 0.348843 0.045270999999999985 1.0000\n N N8 1.0 0.348843 0.651157 0.9547289999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Sn4N8Ge\n_chemical_formula_sum \"Ca8 Sn4 N8 Ge1\"\n_cell_length_a 6.19494953\n_cell_length_b 6.19494953\n_cell_length_c 12.130428\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.08566149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5393000000000001 0.46070000000000005 0.862445 1.0000\n Ca Ca2 1.0 0.4607 0.5393 0.137555 1.0000\n Ca Ca3 1.0 0.9607 0.0393 0.3624449999999999 1.0000\n Ca Ca4 1.0 0.039299999999999995 0.9607 0.637555 1.0000\n Ca Ca5 1.0 0.861628 0.138372 0.9541739999999997 1.0000\n Ca Ca6 1.0 0.13837200000000008 0.8616280000000001 0.045826 1.0000\n Ca Ca7 1.0 0.638372 0.361628 0.4541739999999999 1.0000\n Ca Ca8 1.0 0.361628 0.638372 0.545826 1.0000\n Sn Sn1 1.0 0.742916 0.257084 0.6855719999999998 1.0000\n Sn Sn2 1.0 0.257084 0.742916 0.314428 1.0000\n Sn Sn3 1.0 0.7570840000000001 0.24291600000000002 0.18557199999999996 1.0000\n Sn Sn4 1.0 0.242916 0.757084 0.8144279999999998 1.0000\n N N1 1.0 0.561662 0.438338 0.640556 1.0000\n N N2 1.0 0.438338 0.561662 0.3594439999999999 1.0000\n N N3 1.0 0.938338 0.061662 0.14055599999999996 1.0000\n N N4 1.0 0.06166200000000008 0.9383380000000001 0.8594439999999998 1.0000\n N N5 1.0 0.8488429999999999 0.151157 0.545271 1.0000\n N N6 1.0 0.15115699999999999 0.848843 0.4547289999999999 1.0000\n N N7 1.0 0.651157 0.348843 0.045270999999999985 1.0000\n N N8 1.0 0.348843 0.651157 0.9547289999999997 1.0000\n Ge Ge1 1.0 0.727304578 0.272695422 0.12329580399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "851f7e0f-d0d1-4d56-9c50-bd9be2f906c7", "mp_id": "mp-760977", "action_prompt": "Insert a Es atom in the line between atoms at indices 12 and 0, and the inserted atom must be 1.28 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni6O2F10\n_chemical_formula_sum \"Ni6 O2 F10\"\n_cell_length_a 4.68898674\n_cell_length_b 4.68906755\n_cell_length_c 9.283474999999997\n_cell_angle_alpha 90.00154264\n_cell_angle_beta 89.99872225\n_cell_angle_gamma 89.21634516\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.007942999999999999 0.9920600000000002 0.663132 1.0000\n Ni Ni2 1.0 0.0009060000000000021 0.9990889999999999 0.333339 1.0000\n Ni Ni3 1.0 0.007867 0.992142 0.003564 1.0000\n Ni Ni4 1.0 0.48848100000000005 0.51152 0.16643300000000005 1.0000\n Ni Ni5 1.0 0.507149 0.492859 0.833314 1.0000\n Ni Ni6 1.0 0.488588 0.511405 0.50023 1.0000\n O O1 1.0 0.195366 0.804638 0.16548300000000002 1.0000\n O O2 1.0 0.195458 0.804558 0.5011940000000003 1.0000\n F F1 1.0 0.20243499999999998 0.797582 0.83337 1.0000\n F F2 1.0 0.304941 0.301488 5.700000000000002e-05 1.0000\n F F3 1.0 0.300543 0.305301 0.333314 1.0000\n F F4 1.0 0.305006 0.30136199999999996 0.666615 1.0000\n F F5 1.0 0.69853 0.695059 5.500000000000001e-05 1.0000\n F F6 1.0 0.694694 0.699442 0.333314 1.0000\n F F7 1.0 0.698663 0.694969 0.666613 1.0000\n F F8 1.0 0.812303 0.18768 0.83332 1.0000\n F F9 1.0 0.795531 0.204464 0.16695900000000002 1.0000\n F F10 1.0 0.795594 0.204381 0.499693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni6O2F10Es\n_chemical_formula_sum \"Ni6 O2 F10 Es1\"\n_cell_length_a 4.68898674\n_cell_length_b 4.68906755\n_cell_length_c 9.283474999999997\n_cell_angle_alpha 90.00154264\n_cell_angle_beta 89.99872225\n_cell_angle_gamma 89.21634516\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.007942999999999999 0.9920600000000002 0.663132 1.0000\n Ni Ni2 1.0 0.0009060000000000021 0.9990889999999999 0.333339 1.0000\n Ni Ni3 1.0 0.007867 0.992142 0.003564 1.0000\n Ni Ni4 1.0 0.48848100000000005 0.51152 0.16643300000000005 1.0000\n Ni Ni5 1.0 0.507149 0.492859 0.833314 1.0000\n Ni Ni6 1.0 0.488588 0.511405 0.50023 1.0000\n O O1 1.0 0.195366 0.804638 0.16548300000000002 1.0000\n O O2 1.0 0.195458 0.804558 0.5011940000000003 1.0000\n F F1 1.0 0.20243499999999998 0.797582 0.83337 1.0000\n F F2 1.0 0.304941 0.301488 5.700000000000002e-05 1.0000\n F F3 1.0 0.300543 0.305301 0.333314 1.0000\n F F4 1.0 0.305006 0.30136199999999996 0.666615 1.0000\n F F5 1.0 0.69853 0.695059 5.500000000000001e-05 1.0000\n F F6 1.0 0.694694 0.699442 0.333314 1.0000\n F F7 1.0 0.698663 0.694969 0.666613 1.0000\n F F8 1.0 0.812303 0.18768 0.83332 1.0000\n F F9 1.0 0.795531 0.204464 0.16695900000000002 1.0000\n F F10 1.0 0.795594 0.204381 0.499693 1.0000\n Es Es1 1.0 0.57422434 0.74851918 0.11940886 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf591360-0d64-4960-9356-b63607544da9", "mp_id": "mp-1209044", "action_prompt": "Insert a Rg atom in the line between atoms at indices 13 and 16, and the inserted atom must be 1.18 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc20Sb12\n_chemical_formula_sum \"Sc20 Sb12\"\n_cell_length_a 7.61616863\n_cell_length_b 8.76414466\n_cell_length_c 11.17943473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00107002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.02731474 0.25 0.51044292 1.0000\n Sc Sc2 1.0 0.9726849999999997 0.75 0.4895466 1.0000\n Sc Sc3 1.0 0.4726891699999999 0.75 0.01045062 1.0000\n Sc Sc4 1.0 0.52730549 0.25 0.98955751 1.0000\n Sc Sc5 1.0 0.3532250599999998 0.25 0.28378104 1.0000\n Sc Sc6 1.0 0.6467767 0.75 0.71621334 1.0000\n Sc Sc7 1.0 0.14676482999999993 0.75 0.7838204900000001 1.0000\n Sc Sc8 1.0 0.8532323199999997 0.25 0.21617875 1.0000\n Sc Sc9 1.0 0.18613788 0.25 0.77863348 1.0000\n Sc Sc10 1.0 0.8138580799999997 0.75 0.22136817 1.0000\n Sc Sc11 1.0 0.31385688 0.75 0.2786012 1.0000\n Sc Sc12 1.0 0.6861397599999997 0.25 0.7213942 1.0000\n Sc Sc13 1.0 0.19777405999999992 0.06177637999999999 0.06136051 1.0000\n Sc Sc14 1.0 0.80222337 0.93822448 0.93865316 1.0000\n Sc Sc15 1.0 0.30222983 0.9382267299999999 0.56135857 1.0000\n Sc Sc16 1.0 0.80222337 0.56177552 0.93865316 1.0000\n Sc Sc17 1.0 0.6977679499999997 0.061771759999999995 0.4386259 1.0000\n Sc Sc18 1.0 0.19777405999999992 0.43822362 0.06136051 1.0000\n Sc Sc19 1.0 0.6977679499999997 0.43822824 0.4386259 1.0000\n Sc Sc20 1.0 0.30222983 0.56177327 0.56135857 1.0000\n Sb Sb1 1.0 0.41465256999999983 0.25 0.53803526 1.0000\n Sb Sb2 1.0 0.5853608699999997 0.75 0.46197768 1.0000\n Sb Sb3 1.0 0.08536001999999995 0.75 0.03803056 1.0000\n Sb Sb4 1.0 0.9146488199999997 0.25 0.96197951 1.0000\n Sb Sb5 1.0 0.06637565999999996 0.00380059 0.32685971 1.0000\n Sb Sb6 1.0 0.9336216999999997 0.99620264 0.67313568 1.0000\n Sb Sb7 1.0 0.43362607999999986 0.99620862 0.82688201 1.0000\n Sb Sb8 1.0 0.9336216999999997 0.5037973599999997 0.67313568 1.0000\n Sb Sb9 1.0 0.56637528 0.00379077 0.17311531 1.0000\n Sb Sb10 1.0 0.06637565999999996 0.49619941 0.32685971 1.0000\n Sb Sb11 1.0 0.56637528 0.49620923 0.17311531 1.0000\n Sb Sb12 1.0 0.43362607999999986 0.50379138 0.82688201 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc20Sb12Rg\n_chemical_formula_sum \"Sc20 Sb12 Rg1\"\n_cell_length_a 7.61616863\n_cell_length_b 8.76414466\n_cell_length_c 11.17943473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00107002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.02731474 0.25 0.51044292 1.0000\n Sc Sc2 1.0 0.9726849999999997 0.75 0.4895466 1.0000\n Sc Sc3 1.0 0.4726891699999999 0.75 0.01045062 1.0000\n Sc Sc4 1.0 0.52730549 0.25 0.98955751 1.0000\n Sc Sc5 1.0 0.3532250599999998 0.25 0.28378104 1.0000\n Sc Sc6 1.0 0.6467767 0.75 0.71621334 1.0000\n Sc Sc7 1.0 0.14676482999999993 0.75 0.7838204900000001 1.0000\n Sc Sc8 1.0 0.8532323199999997 0.25 0.21617875 1.0000\n Sc Sc9 1.0 0.18613788 0.25 0.77863348 1.0000\n Sc Sc10 1.0 0.8138580799999997 0.75 0.22136817 1.0000\n Sc Sc11 1.0 0.31385688 0.75 0.2786012 1.0000\n Sc Sc12 1.0 0.6861397599999997 0.25 0.7213942 1.0000\n Sc Sc13 1.0 0.19777405999999992 0.06177637999999999 0.06136051 1.0000\n Sc Sc14 1.0 0.80222337 0.93822448 0.93865316 1.0000\n Sc Sc15 1.0 0.30222983 0.9382267299999999 0.56135857 1.0000\n Sc Sc16 1.0 0.80222337 0.56177552 0.93865316 1.0000\n Sc Sc17 1.0 0.6977679499999997 0.061771759999999995 0.4386259 1.0000\n Sc Sc18 1.0 0.19777405999999992 0.43822362 0.06136051 1.0000\n Sc Sc19 1.0 0.6977679499999997 0.43822824 0.4386259 1.0000\n Sc Sc20 1.0 0.30222983 0.56177327 0.56135857 1.0000\n Sb Sb1 1.0 0.41465256999999983 0.25 0.53803526 1.0000\n Sb Sb2 1.0 0.5853608699999997 0.75 0.46197768 1.0000\n Sb Sb3 1.0 0.08536001999999995 0.75 0.03803056 1.0000\n Sb Sb4 1.0 0.9146488199999997 0.25 0.96197951 1.0000\n Sb Sb5 1.0 0.06637565999999996 0.00380059 0.32685971 1.0000\n Sb Sb6 1.0 0.9336216999999997 0.99620264 0.67313568 1.0000\n Sb Sb7 1.0 0.43362607999999986 0.99620862 0.82688201 1.0000\n Sb Sb8 1.0 0.9336216999999997 0.5037973599999997 0.67313568 1.0000\n Sb Sb9 1.0 0.56637528 0.00379077 0.17311531 1.0000\n Sb Sb10 1.0 0.06637565999999996 0.49619941 0.32685971 1.0000\n Sb Sb11 1.0 0.56637528 0.49620923 0.17311531 1.0000\n Sb Sb12 1.0 0.43362607999999986 0.50379138 0.82688201 1.0000\n Rg Rg1 1.0 0.7892708979199999 0.82954434272 0.87664977976 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a4a60ce-57aa-48b7-b792-58fbafe025d5", "mp_id": "mp-675770", "action_prompt": "Insert a P atom in the line between atoms at indices 14 and 0, and the inserted atom must be 2.61 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd3U2O10\n_chemical_formula_sum \"Nd3 U2 O10\"\n_cell_length_a 6.5796035\n_cell_length_b 6.5796035\n_cell_length_c 8.478072710000001\n_cell_angle_alpha 51.801004170000006\n_cell_angle_beta 51.801004170000006\n_cell_angle_gamma 49.088607059999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.39910830000000014 0.3991082999999999 0.9027651300000001 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd3 1.0 0.6008916999999998 0.6008916999999999 0.09723487000000003 1.0000\n U U1 1.0 0.19336224999999993 0.19336224999999987 0.7076306300000003 1.0000\n U U2 1.0 0.8066377499999996 0.80663775 0.29236937 1.0000\n O O1 1.0 0.22507898000000007 0.7749210199999998 0.0 1.0000\n O O2 1.0 0.86198462 0.35400619999999994 0.6091833500000001 1.0000\n O O3 1.0 0.47087962999999994 0.9449910999999999 0.21296271 1.0000\n O O4 1.0 0.77492102 0.22507897999999998 0.0 1.0000\n O O5 1.0 0.0550089000000001 0.52912037 0.78703729 1.0000\n O O6 1.0 0.3540062000000001 0.8619846199999998 0.6091833500000001 1.0000\n O O7 1.0 0.9449911000000001 0.47087962999999994 0.21296271 1.0000\n O O8 1.0 0.6459938000000002 0.13801537999999994 0.39081665 1.0000\n O O9 1.0 0.52912037 0.05500890000000001 0.78703729 1.0000\n O O10 1.0 0.13801538 0.6459938 0.39081665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd3U2O10P\n_chemical_formula_sum \"Nd3 U2 O10 P1\"\n_cell_length_a 6.5796035\n_cell_length_b 6.5796035\n_cell_length_c 8.478072710000001\n_cell_angle_alpha 51.801004170000006\n_cell_angle_beta 51.801004170000006\n_cell_angle_gamma 49.088607059999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.39910830000000014 0.3991082999999999 0.9027651300000001 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd3 1.0 0.6008916999999998 0.6008916999999999 0.09723487000000003 1.0000\n U U1 1.0 0.19336224999999993 0.19336224999999987 0.7076306300000003 1.0000\n U U2 1.0 0.8066377499999996 0.80663775 0.29236937 1.0000\n O O1 1.0 0.22507898000000007 0.7749210199999998 0.0 1.0000\n O O2 1.0 0.86198462 0.35400619999999994 0.6091833500000001 1.0000\n O O3 1.0 0.47087962999999994 0.9449910999999999 0.21296271 1.0000\n O O4 1.0 0.77492102 0.22507897999999998 0.0 1.0000\n O O5 1.0 0.0550089000000001 0.52912037 0.78703729 1.0000\n O O6 1.0 0.3540062000000001 0.8619846199999998 0.6091833500000001 1.0000\n O O7 1.0 0.9449911000000001 0.47087962999999994 0.21296271 1.0000\n O O8 1.0 0.6459938000000002 0.13801537999999994 0.39081665 1.0000\n O O9 1.0 0.52912037 0.05500890000000001 0.78703729 1.0000\n O O10 1.0 0.13801538 0.6459938 0.39081665 1.0000\n P P1 1.0 0.2855328798000001 0.5065034924999999 0.6800675412 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f83a71c-5bb1-4239-b955-2a704fec6ec6", "mp_id": "mp-1147737", "action_prompt": "Insert a Be atom in the line between atoms at indices 13 and 9, and the inserted atom must be 2.55 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4ZnP2S8\n_chemical_formula_sum \"Li4 Zn1 P2 S8\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4ZnP2S8Be\n_chemical_formula_sum \"Li4 Zn1 P2 S8 Be1\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n Be Be1 1.0 0.20232885 0.41143953 0.689366179 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff1c628d-cedb-4b79-b13e-e998f72cf371", "mp_id": "mp-693620", "action_prompt": "Insert a Br atom in the line between atoms at indices 17 and 80, and the inserted atom must be 1.24 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ca4Be4Al2Si24O60\n_chemical_formula_sum \"K2 Ca4 Be4 Al2 Si24 O60\"\n_cell_length_a 10.47966448\n_cell_length_b 10.47966448\n_cell_length_c 14.094663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96705842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.75018 1.0000\n K K2 1.0 0.0 0.0 0.25018 1.0000\n Ca Ca1 1.0 0.325349 0.649923 0.249858 1.0000\n Ca Ca2 1.0 0.350077 0.674651 0.7498580000000001 1.0000\n Ca Ca3 1.0 0.674651 0.350077 0.249858 1.0000\n Ca Ca4 1.0 0.649923 0.3253490000000001 0.7498580000000001 1.0000\n Be Be1 1.0 0.49999999999999994 0.0 0.749357 1.0000\n Be Be2 1.0 0.0 0.49999999999999994 0.249357 1.0000\n Be Be3 1.0 0.49999999999999994 0.49999999999999994 0.250303 1.0000\n Be Be4 1.0 0.49999999999999994 0.49999999999999994 0.750303 1.0000\n Al Al1 1.0 0.49999999999999994 0.0 0.250328 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.750328 1.0000\n Si Si1 1.0 0.259496 0.343453 0.611595 1.0000\n Si Si2 1.0 0.254867 0.337747 0.389186 1.0000\n Si Si3 1.0 0.082125 0.33485 0.891946 1.0000\n Si Si4 1.0 0.08215600000000005 0.334761 0.11285600000000001 1.0000\n Si Si5 1.0 0.656547 0.740504 0.111595 1.0000\n Si Si6 1.0 0.662253 0.745133 0.889186 1.0000\n Si Si7 1.0 0.6651499999999999 0.917875 0.391946 1.0000\n Si Si8 1.0 0.6652390000000001 0.917844 0.612856 1.0000\n Si Si9 1.0 0.745668 0.08221700000000003 0.107799 1.0000\n Si Si10 1.0 0.741082 0.083313 0.8865780000000001 1.0000\n Si Si11 1.0 0.08221700000000001 0.745668 0.607799 1.0000\n Si Si12 1.0 0.083313 0.741082 0.386578 1.0000\n Si Si13 1.0 0.9177830000000001 0.2543320000000001 0.607799 1.0000\n Si Si14 1.0 0.9166869999999999 0.258918 0.386578 1.0000\n Si Si15 1.0 0.254332 0.917783 0.107799 1.0000\n Si Si16 1.0 0.2589180000000001 0.9166870000000001 0.8865780000000001 1.0000\n Si Si17 1.0 0.33485 0.08212500000000002 0.391946 1.0000\n Si Si18 1.0 0.334761 0.082156 0.612856 1.0000\n Si Si19 1.0 0.34345299999999995 0.259496 0.111595 1.0000\n Si Si20 1.0 0.337747 0.254867 0.889186 1.0000\n Si Si21 1.0 0.9178439999999999 0.665239 0.11285600000000001 1.0000\n Si Si22 1.0 0.917875 0.66515 0.891946 1.0000\n Si Si23 1.0 0.740504 0.656547 0.611595 1.0000\n Si Si24 1.0 0.745133 0.662253 0.389186 1.0000\n O O1 1.0 0.196779 0.273791 0.132142 1.0000\n O O2 1.0 0.19022800000000004 0.268535 0.87043 1.0000\n O O3 1.0 0.2931330000000001 0.3900910000000001 0.499793 1.0000\n O O4 1.0 0.084472 0.288863 0.631992 1.0000\n O O5 1.0 0.07918699999999995 0.276567 0.36887900000000007 1.0000\n O O6 1.0 0.358571 0.4690460000000001 0.318182 1.0000\n O O7 1.0 0.36197 0.476856 0.68174 1.0000\n O O8 1.0 0.09528699999999997 0.386113 0.001911 1.0000\n O O9 1.0 0.5231440000000002 0.6380300000000001 0.18174 1.0000\n O O10 1.0 0.530954 0.641429 0.818182 1.0000\n O O11 1.0 0.609909 0.706867 0.999793 1.0000\n O O12 1.0 0.123046 0.475233 0.822985 1.0000\n O O13 1.0 0.11006799999999993 0.467544 0.1824 1.0000\n O O14 1.0 0.7262090000000001 0.803221 0.632142 1.0000\n O O15 1.0 0.7314650000000001 0.8097720000000002 0.37043 1.0000\n O O16 1.0 0.711137 0.915528 0.131992 1.0000\n O O17 1.0 0.7234330000000001 0.9208130000000001 0.868879 1.0000\n O O18 1.0 0.11508100000000003 0.6386340000000001 0.317121 1.0000\n O O19 1.0 0.613887 0.9047130000000001 0.501911 1.0000\n O O20 1.0 0.123644 0.647411 0.677668 1.0000\n O O21 1.0 0.5247670000000001 0.8769540000000002 0.322985 1.0000\n O O22 1.0 0.532456 0.8899320000000001 0.6824 1.0000\n O O23 1.0 0.7988140000000001 0.083411 0.365812 1.0000\n O O24 1.0 0.812351 0.07956 0.6307270000000001 1.0000\n O O25 1.0 0.10003500000000007 0.7087970000000001 0.498312 1.0000\n O O26 1.0 0.35258900000000015 0.8763560000000002 0.17766800000000002 1.0000\n O O27 1.0 0.3613659999999999 0.8849190000000001 0.817121 1.0000\n O O28 1.0 0.708797 0.100035 0.998312 1.0000\n O O29 1.0 0.92044 0.187649 0.130727 1.0000\n O O30 1.0 0.916589 0.20118600000000006 0.865812 1.0000\n O O31 1.0 0.083411 0.798814 0.865812 1.0000\n O O32 1.0 0.07956000000000017 0.8123510000000002 0.130727 1.0000\n O O33 1.0 0.2912029999999999 0.8999649999999999 0.998312 1.0000\n O O34 1.0 0.647411 0.12364400000000002 0.17766800000000002 1.0000\n O O35 1.0 0.638634 0.11508100000000002 0.817121 1.0000\n O O36 1.0 0.899965 0.29120300000000005 0.498312 1.0000\n O O37 1.0 0.201186 0.916589 0.365812 1.0000\n O O38 1.0 0.18764900000000004 0.9204400000000001 0.6307270000000001 1.0000\n O O39 1.0 0.47523300000000007 0.123046 0.322985 1.0000\n O O40 1.0 0.46754400000000007 0.110068 0.6824 1.0000\n O O41 1.0 0.884919 0.361366 0.317121 1.0000\n O O42 1.0 0.386113 0.09528700000000001 0.501911 1.0000\n O O43 1.0 0.8763560000000001 0.352589 0.677668 1.0000\n O O44 1.0 0.288863 0.084472 0.131992 1.0000\n O O45 1.0 0.27656700000000006 0.07918700000000001 0.868879 1.0000\n O O46 1.0 0.268535 0.190228 0.37043 1.0000\n O O47 1.0 0.273791 0.196779 0.632142 1.0000\n O O48 1.0 0.889932 0.532456 0.1824 1.0000\n O O49 1.0 0.876954 0.5247670000000001 0.822985 1.0000\n O O50 1.0 0.3900910000000001 0.293133 0.999793 1.0000\n O O51 1.0 0.47685600000000006 0.36197000000000007 0.18174 1.0000\n O O52 1.0 0.469046 0.358571 0.818182 1.0000\n O O53 1.0 0.9047129999999999 0.613887 0.001911 1.0000\n O O54 1.0 0.641429 0.530954 0.318182 1.0000\n O O55 1.0 0.63803 0.523144 0.68174 1.0000\n O O56 1.0 0.915528 0.711137 0.631992 1.0000\n O O57 1.0 0.920813 0.723433 0.36887900000000007 1.0000\n O O58 1.0 0.706867 0.609909 0.499793 1.0000\n O O59 1.0 0.803221 0.726209 0.132142 1.0000\n O O60 1.0 0.809772 0.731465 0.87043 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ca4Be4Al2Si24O60Br\n_chemical_formula_sum \"K2 Ca4 Be4 Al2 Si24 O60 Br1\"\n_cell_length_a 10.47966448\n_cell_length_b 10.47966448\n_cell_length_c 14.094663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96705842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.75018 1.0000\n K K2 1.0 0.0 0.0 0.25018 1.0000\n Ca Ca1 1.0 0.325349 0.649923 0.249858 1.0000\n Ca Ca2 1.0 0.350077 0.674651 0.7498580000000001 1.0000\n Ca Ca3 1.0 0.674651 0.350077 0.249858 1.0000\n Ca Ca4 1.0 0.649923 0.3253490000000001 0.7498580000000001 1.0000\n Be Be1 1.0 0.49999999999999994 0.0 0.749357 1.0000\n Be Be2 1.0 0.0 0.49999999999999994 0.249357 1.0000\n Be Be3 1.0 0.49999999999999994 0.49999999999999994 0.250303 1.0000\n Be Be4 1.0 0.49999999999999994 0.49999999999999994 0.750303 1.0000\n Al Al1 1.0 0.49999999999999994 0.0 0.250328 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.750328 1.0000\n Si Si1 1.0 0.259496 0.343453 0.611595 1.0000\n Si Si2 1.0 0.254867 0.337747 0.389186 1.0000\n Si Si3 1.0 0.082125 0.33485 0.891946 1.0000\n Si Si4 1.0 0.08215600000000005 0.334761 0.11285600000000001 1.0000\n Si Si5 1.0 0.656547 0.740504 0.111595 1.0000\n Si Si6 1.0 0.662253 0.745133 0.889186 1.0000\n Si Si7 1.0 0.6651499999999999 0.917875 0.391946 1.0000\n Si Si8 1.0 0.6652390000000001 0.917844 0.612856 1.0000\n Si Si9 1.0 0.745668 0.08221700000000003 0.107799 1.0000\n Si Si10 1.0 0.741082 0.083313 0.8865780000000001 1.0000\n Si Si11 1.0 0.08221700000000001 0.745668 0.607799 1.0000\n Si Si12 1.0 0.083313 0.741082 0.386578 1.0000\n Si Si13 1.0 0.9177830000000001 0.2543320000000001 0.607799 1.0000\n Si Si14 1.0 0.9166869999999999 0.258918 0.386578 1.0000\n Si Si15 1.0 0.254332 0.917783 0.107799 1.0000\n Si Si16 1.0 0.2589180000000001 0.9166870000000001 0.8865780000000001 1.0000\n Si Si17 1.0 0.33485 0.08212500000000002 0.391946 1.0000\n Si Si18 1.0 0.334761 0.082156 0.612856 1.0000\n Si Si19 1.0 0.34345299999999995 0.259496 0.111595 1.0000\n Si Si20 1.0 0.337747 0.254867 0.889186 1.0000\n Si Si21 1.0 0.9178439999999999 0.665239 0.11285600000000001 1.0000\n Si Si22 1.0 0.917875 0.66515 0.891946 1.0000\n Si Si23 1.0 0.740504 0.656547 0.611595 1.0000\n Si Si24 1.0 0.745133 0.662253 0.389186 1.0000\n O O1 1.0 0.196779 0.273791 0.132142 1.0000\n O O2 1.0 0.19022800000000004 0.268535 0.87043 1.0000\n O O3 1.0 0.2931330000000001 0.3900910000000001 0.499793 1.0000\n O O4 1.0 0.084472 0.288863 0.631992 1.0000\n O O5 1.0 0.07918699999999995 0.276567 0.36887900000000007 1.0000\n O O6 1.0 0.358571 0.4690460000000001 0.318182 1.0000\n O O7 1.0 0.36197 0.476856 0.68174 1.0000\n O O8 1.0 0.09528699999999997 0.386113 0.001911 1.0000\n O O9 1.0 0.5231440000000002 0.6380300000000001 0.18174 1.0000\n O O10 1.0 0.530954 0.641429 0.818182 1.0000\n O O11 1.0 0.609909 0.706867 0.999793 1.0000\n O O12 1.0 0.123046 0.475233 0.822985 1.0000\n O O13 1.0 0.11006799999999993 0.467544 0.1824 1.0000\n O O14 1.0 0.7262090000000001 0.803221 0.632142 1.0000\n O O15 1.0 0.7314650000000001 0.8097720000000002 0.37043 1.0000\n O O16 1.0 0.711137 0.915528 0.131992 1.0000\n O O17 1.0 0.7234330000000001 0.9208130000000001 0.868879 1.0000\n O O18 1.0 0.11508100000000003 0.6386340000000001 0.317121 1.0000\n O O19 1.0 0.613887 0.9047130000000001 0.501911 1.0000\n O O20 1.0 0.123644 0.647411 0.677668 1.0000\n O O21 1.0 0.5247670000000001 0.8769540000000002 0.322985 1.0000\n O O22 1.0 0.532456 0.8899320000000001 0.6824 1.0000\n O O23 1.0 0.7988140000000001 0.083411 0.365812 1.0000\n O O24 1.0 0.812351 0.07956 0.6307270000000001 1.0000\n O O25 1.0 0.10003500000000007 0.7087970000000001 0.498312 1.0000\n O O26 1.0 0.35258900000000015 0.8763560000000002 0.17766800000000002 1.0000\n O O27 1.0 0.3613659999999999 0.8849190000000001 0.817121 1.0000\n O O28 1.0 0.708797 0.100035 0.998312 1.0000\n O O29 1.0 0.92044 0.187649 0.130727 1.0000\n O O30 1.0 0.916589 0.20118600000000006 0.865812 1.0000\n O O31 1.0 0.083411 0.798814 0.865812 1.0000\n O O32 1.0 0.07956000000000017 0.8123510000000002 0.130727 1.0000\n O O33 1.0 0.2912029999999999 0.8999649999999999 0.998312 1.0000\n O O34 1.0 0.647411 0.12364400000000002 0.17766800000000002 1.0000\n O O35 1.0 0.638634 0.11508100000000002 0.817121 1.0000\n O O36 1.0 0.899965 0.29120300000000005 0.498312 1.0000\n O O37 1.0 0.201186 0.916589 0.365812 1.0000\n O O38 1.0 0.18764900000000004 0.9204400000000001 0.6307270000000001 1.0000\n O O39 1.0 0.47523300000000007 0.123046 0.322985 1.0000\n O O40 1.0 0.46754400000000007 0.110068 0.6824 1.0000\n O O41 1.0 0.884919 0.361366 0.317121 1.0000\n O O42 1.0 0.386113 0.09528700000000001 0.501911 1.0000\n O O43 1.0 0.8763560000000001 0.352589 0.677668 1.0000\n O O44 1.0 0.288863 0.084472 0.131992 1.0000\n O O45 1.0 0.27656700000000006 0.07918700000000001 0.868879 1.0000\n O O46 1.0 0.268535 0.190228 0.37043 1.0000\n O O47 1.0 0.273791 0.196779 0.632142 1.0000\n O O48 1.0 0.889932 0.532456 0.1824 1.0000\n O O49 1.0 0.876954 0.5247670000000001 0.822985 1.0000\n O O50 1.0 0.3900910000000001 0.293133 0.999793 1.0000\n O O51 1.0 0.47685600000000006 0.36197000000000007 0.18174 1.0000\n O O52 1.0 0.469046 0.358571 0.818182 1.0000\n O O53 1.0 0.9047129999999999 0.613887 0.001911 1.0000\n O O54 1.0 0.641429 0.530954 0.318182 1.0000\n O O55 1.0 0.63803 0.523144 0.68174 1.0000\n O O56 1.0 0.915528 0.711137 0.631992 1.0000\n O O57 1.0 0.920813 0.723433 0.36887900000000007 1.0000\n O O58 1.0 0.706867 0.609909 0.499793 1.0000\n O O59 1.0 0.803221 0.726209 0.132142 1.0000\n O O60 1.0 0.809772 0.731465 0.87043 1.0000\n Br Br1 1.0 0.583573056 0.609280016 0.8850433719999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87358ce7-24b4-41aa-adfd-c9092a21c376", "mp_id": "mp-1573889", "action_prompt": "Insert a Sn atom in the line between atoms at indices 11 and 21, and the inserted atom must be 6.51 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Fe4O12\n_chemical_formula_sum \"Na8 Fe4 O12\"\n_cell_length_a 5.39118514\n_cell_length_b 10.9576286\n_cell_length_c 5.39117953\n_cell_angle_alpha 94.87793644999999\n_cell_angle_beta 60.00086546000001\n_cell_angle_gamma 85.12197187999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5045139999999998 0.9999370000000001 0.991616 1.0000\n Na Na2 1.0 0.9916169999999999 0.500064 0.504514 1.0000\n Na Na3 1.0 0.086856 0.24999900000000003 0.086856 1.0000\n Na Na4 1.0 0.9133949999999998 0.7499999999999999 0.9133950000000001 1.0000\n Na Na5 1.0 0.6840939999999999 0.499685 0.158075 1.0000\n Na Na6 1.0 0.15807399999999994 0.0003149999999999992 0.684096 1.0000\n Na Na7 1.0 0.8395189999999998 0.999883 0.3203750000000001 1.0000\n Na Na8 1.0 0.32037 0.500117 0.839518 1.0000\n Fe Fe1 1.0 0.753251 0.250002 0.753257 1.0000\n Fe Fe2 1.0 0.5796430000000001 0.749999 0.579638 1.0000\n Fe Fe3 1.0 0.24704 0.7499999999999999 0.247039 1.0000\n Fe Fe4 1.0 0.41989799999999994 0.25 0.419896 1.0000\n O O1 1.0 0.7521999999999999 0.14812900000000007 0.037610000000000005 1.0000\n O O2 1.0 0.9344539999999998 0.64764 0.26111 1.0000\n O O3 1.0 0.03760999999999999 0.35187 0.7522 1.0000\n O O4 1.0 0.26111000000000006 0.8523599999999999 0.934454 1.0000\n O O5 1.0 0.509038 0.851253 0.33427 1.0000\n O O6 1.0 0.33427099999999993 0.648747 0.509036 1.0000\n O O7 1.0 0.683473 0.349841 0.506915 1.0000\n O O8 1.0 0.506915 0.150158 0.683472 1.0000\n O O9 1.0 0.4380310000000001 0.351066 0.104697 1.0000\n O O10 1.0 0.862215 0.849286 0.577717 1.0000\n O O11 1.0 0.104697 0.148934 0.43803 1.0000\n O O12 1.0 0.577716 0.650714 0.862216 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Fe4O12Sn\n_chemical_formula_sum \"Na8 Fe4 O12 Sn1\"\n_cell_length_a 5.39118514\n_cell_length_b 10.9576286\n_cell_length_c 5.39117953\n_cell_angle_alpha 94.87793644999999\n_cell_angle_beta 60.00086546000001\n_cell_angle_gamma 85.12197187999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5045139999999998 0.9999370000000001 0.991616 1.0000\n Na Na2 1.0 0.9916169999999999 0.500064 0.504514 1.0000\n Na Na3 1.0 0.086856 0.24999900000000003 0.086856 1.0000\n Na Na4 1.0 0.9133949999999998 0.7499999999999999 0.9133950000000001 1.0000\n Na Na5 1.0 0.6840939999999999 0.499685 0.158075 1.0000\n Na Na6 1.0 0.15807399999999994 0.0003149999999999992 0.684096 1.0000\n Na Na7 1.0 0.8395189999999998 0.999883 0.3203750000000001 1.0000\n Na Na8 1.0 0.32037 0.500117 0.839518 1.0000\n Fe Fe1 1.0 0.753251 0.250002 0.753257 1.0000\n Fe Fe2 1.0 0.5796430000000001 0.749999 0.579638 1.0000\n Fe Fe3 1.0 0.24704 0.7499999999999999 0.247039 1.0000\n Fe Fe4 1.0 0.41989799999999994 0.25 0.419896 1.0000\n O O1 1.0 0.7521999999999999 0.14812900000000007 0.037610000000000005 1.0000\n O O2 1.0 0.9344539999999998 0.64764 0.26111 1.0000\n O O3 1.0 0.03760999999999999 0.35187 0.7522 1.0000\n O O4 1.0 0.26111000000000006 0.8523599999999999 0.934454 1.0000\n O O5 1.0 0.509038 0.851253 0.33427 1.0000\n O O6 1.0 0.33427099999999993 0.648747 0.509036 1.0000\n O O7 1.0 0.683473 0.349841 0.506915 1.0000\n O O8 1.0 0.506915 0.150158 0.683472 1.0000\n O O9 1.0 0.4380310000000001 0.351066 0.104697 1.0000\n O O10 1.0 0.862215 0.849286 0.577717 1.0000\n O O11 1.0 0.104697 0.148934 0.43803 1.0000\n O O12 1.0 0.577716 0.650714 0.862216 1.0000\n Sn Sn1 1.0 0.8144447639999998 0.7845631120000001 0.5606723320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ae2e26d-1aac-4b15-8f63-e2c3beb56c16", "mp_id": "mp-1203061", "action_prompt": "Insert a In atom in the line between atoms at indices 36 and 4, and the inserted atom must be 1.54 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tc8F32\n_chemical_formula_sum \"Tc8 F32\"\n_cell_length_a 5.3816679\n_cell_length_b 9.33728238\n_cell_length_c 11.21256405\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.59350248 0.62843366 0.17258778 1.0000\n Tc Tc2 1.0 0.40649751999999995 0.12843366 0.32741222 1.0000\n Tc Tc3 1.0 0.90649752 0.37156634 0.67258778 1.0000\n Tc Tc4 1.0 0.09350247999999999 0.8715663399999999 0.82741222 1.0000\n Tc Tc5 1.0 0.40649751999999995 0.37156634 0.82741222 1.0000\n Tc Tc6 1.0 0.59350248 0.8715663399999999 0.67258778 1.0000\n Tc Tc7 1.0 0.09350247999999999 0.62843366 0.32741222 1.0000\n Tc Tc8 1.0 0.90649752 0.12843366 0.17258778 1.0000\n F F1 1.0 0.40799844 0.73949708 0.30731058 1.0000\n F F2 1.0 0.59200156 0.23949707999999997 0.19268942 1.0000\n F F3 1.0 0.09200156 0.26050292 0.80731058 1.0000\n F F4 1.0 0.90799844 0.76050292 0.69268942 1.0000\n F F5 1.0 0.59200156 0.26050292 0.69268942 1.0000\n F F6 1.0 0.40799844 0.76050292 0.80731058 1.0000\n F F7 1.0 0.90799844 0.73949708 0.19268942 1.0000\n F F8 1.0 0.09200156 0.23949707999999997 0.30731058 1.0000\n F F9 1.0 0.28129873 0.5165553 0.19410274000000002 1.0000\n F F10 1.0 0.71870127 0.0165553 0.30589726 1.0000\n F F11 1.0 0.21870127 0.48344469999999995 0.69410274 1.0000\n F F12 1.0 0.78129873 0.9834446999999998 0.8058972600000001 1.0000\n F F13 1.0 0.71870127 0.48344469999999995 0.8058972600000001 1.0000\n F F14 1.0 0.28129873 0.9834446999999998 0.69410274 1.0000\n F F15 1.0 0.78129873 0.5165553 0.30589726 1.0000\n F F16 1.0 0.21870127 0.0165553 0.19410274000000002 1.0000\n F F17 1.0 0.44073236 0.7481576199999999 0.06508593 1.0000\n F F18 1.0 0.55926764 0.24815761999999997 0.43491407 1.0000\n F F19 1.0 0.05926764 0.25184238 0.56508593 1.0000\n F F20 1.0 0.9407323599999999 0.75184238 0.9349140700000003 1.0000\n F F21 1.0 0.55926764 0.25184238 0.9349140700000003 1.0000\n F F22 1.0 0.44073236 0.75184238 0.56508593 1.0000\n F F23 1.0 0.9407323599999999 0.7481576199999999 0.43491407 1.0000\n F F24 1.0 0.05926764 0.24815761999999997 0.06508593 1.0000\n F F25 1.0 0.74038306 0.50738658 0.06414292 1.0000\n F F26 1.0 0.25961694 0.00738658 0.4358570800000001 1.0000\n F F27 1.0 0.75961694 0.49261342 0.56414292 1.0000\n F F28 1.0 0.24038306 0.99261342 0.93585708 1.0000\n F F29 1.0 0.25961694 0.49261342 0.93585708 1.0000\n F F30 1.0 0.74038306 0.99261342 0.56414292 1.0000\n F F31 1.0 0.24038306 0.50738658 0.4358570800000001 1.0000\n F F32 1.0 0.75961694 0.00738658 0.06414292 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tc8F32In\n_chemical_formula_sum \"Tc8 F32 In1\"\n_cell_length_a 5.3816679\n_cell_length_b 9.33728238\n_cell_length_c 11.21256405\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.59350248 0.62843366 0.17258778 1.0000\n Tc Tc2 1.0 0.40649751999999995 0.12843366 0.32741222 1.0000\n Tc Tc3 1.0 0.90649752 0.37156634 0.67258778 1.0000\n Tc Tc4 1.0 0.09350247999999999 0.8715663399999999 0.82741222 1.0000\n Tc Tc5 1.0 0.40649751999999995 0.37156634 0.82741222 1.0000\n Tc Tc6 1.0 0.59350248 0.8715663399999999 0.67258778 1.0000\n Tc Tc7 1.0 0.09350247999999999 0.62843366 0.32741222 1.0000\n Tc Tc8 1.0 0.90649752 0.12843366 0.17258778 1.0000\n F F1 1.0 0.40799844 0.73949708 0.30731058 1.0000\n F F2 1.0 0.59200156 0.23949707999999997 0.19268942 1.0000\n F F3 1.0 0.09200156 0.26050292 0.80731058 1.0000\n F F4 1.0 0.90799844 0.76050292 0.69268942 1.0000\n F F5 1.0 0.59200156 0.26050292 0.69268942 1.0000\n F F6 1.0 0.40799844 0.76050292 0.80731058 1.0000\n F F7 1.0 0.90799844 0.73949708 0.19268942 1.0000\n F F8 1.0 0.09200156 0.23949707999999997 0.30731058 1.0000\n F F9 1.0 0.28129873 0.5165553 0.19410274000000002 1.0000\n F F10 1.0 0.71870127 0.0165553 0.30589726 1.0000\n F F11 1.0 0.21870127 0.48344469999999995 0.69410274 1.0000\n F F12 1.0 0.78129873 0.9834446999999998 0.8058972600000001 1.0000\n F F13 1.0 0.71870127 0.48344469999999995 0.8058972600000001 1.0000\n F F14 1.0 0.28129873 0.9834446999999998 0.69410274 1.0000\n F F15 1.0 0.78129873 0.5165553 0.30589726 1.0000\n F F16 1.0 0.21870127 0.0165553 0.19410274000000002 1.0000\n F F17 1.0 0.44073236 0.7481576199999999 0.06508593 1.0000\n F F18 1.0 0.55926764 0.24815761999999997 0.43491407 1.0000\n F F19 1.0 0.05926764 0.25184238 0.56508593 1.0000\n F F20 1.0 0.9407323599999999 0.75184238 0.9349140700000003 1.0000\n F F21 1.0 0.55926764 0.25184238 0.9349140700000003 1.0000\n F F22 1.0 0.44073236 0.75184238 0.56508593 1.0000\n F F23 1.0 0.9407323599999999 0.7481576199999999 0.43491407 1.0000\n F F24 1.0 0.05926764 0.24815761999999997 0.06508593 1.0000\n F F25 1.0 0.74038306 0.50738658 0.06414292 1.0000\n F F26 1.0 0.25961694 0.00738658 0.4358570800000001 1.0000\n F F27 1.0 0.75961694 0.49261342 0.56414292 1.0000\n F F28 1.0 0.24038306 0.99261342 0.93585708 1.0000\n F F29 1.0 0.25961694 0.49261342 0.93585708 1.0000\n F F30 1.0 0.74038306 0.99261342 0.56414292 1.0000\n F F31 1.0 0.24038306 0.50738658 0.4358570800000001 1.0000\n F F32 1.0 0.75961694 0.00738658 0.06414292 1.0000\n In In1 1.0 0.38240910488 0.39141806112 0.8451971770400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "809de6b2-85a7-4ee1-991f-f1a1c69ecb01", "mp_id": "mp-2231186", "action_prompt": "Insert a Mo atom in the line between atoms at indices 2 and 6, and the inserted atom must be 2.53 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2MgMo2P2Cl2O10\n_chemical_formula_sum \"Rb2 Mg1 Mo2 P2 Cl2 O10\"\n_cell_length_a 6.67572734\n_cell_length_b 6.67572734\n_cell_length_c 7.605368190000001\n_cell_angle_alpha 97.32842016\n_cell_angle_beta 82.67157984\n_cell_angle_gamma 87.97430654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.63629816 0.23665741000000004 0.54660674 1.0000\n Rb Rb2 1.0 0.2633425899999998 0.86370184 0.54660674 1.0000\n Mg Mg1 1.0 0.93916947 0.56083053 0.26154162 1.0000\n Mo Mo1 1.0 0.25892493 0.24107507 0.08040171 1.0000\n Mo Mo2 1.0 0.7746247699999999 0.7253752300000001 0.9065256400000004 1.0000\n P P1 1.0 0.25604713 0.7418027200000002 0.9971329100000003 1.0000\n P P2 1.0 0.75819728 0.24395287000000004 0.9971329100000003 1.0000\n Cl Cl1 1.0 0.7747724199999999 0.72522758 0.5481304900000004 1.0000\n Cl Cl2 1.0 0.15795216 0.34204784 0.4377309400000002 1.0000\n O O1 1.0 0.9278640199999999 0.281168 0.12211577000000004 1.0000\n O O2 1.0 0.218832 0.5721359800000001 0.12211577000000004 1.0000\n O O3 1.0 0.30764705999999997 0.19235294000000014 0.8395207500000004 1.0000\n O O4 1.0 0.5604452399999997 0.26348562 0.13075489000000004 1.0000\n O O5 1.0 0.09441604999999996 0.72992038 0.8671254800000003 1.0000\n O O6 1.0 0.46415766999999997 0.71197761 0.88258571 1.0000\n O O7 1.0 0.77007962 0.40558395 0.8671254800000003 1.0000\n O O8 1.0 0.23651438 0.93955476 0.13075489000000004 1.0000\n O O9 1.0 0.76269265 0.7373073500000003 0.15016882 1.0000\n O O10 1.0 0.78802239 0.03584233000000001 0.88258571 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2MgMo2P2Cl2O10Mo\n_chemical_formula_sum \"Rb2 Mg1 Mo3 P2 Cl2 O10\"\n_cell_length_a 6.67572734\n_cell_length_b 6.67572734\n_cell_length_c 7.605368190000001\n_cell_angle_alpha 97.32842016\n_cell_angle_beta 82.67157984\n_cell_angle_gamma 87.97430654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.63629816 0.23665741000000004 0.54660674 1.0000\n Rb Rb2 1.0 0.2633425899999998 0.86370184 0.54660674 1.0000\n Mg Mg1 1.0 0.93916947 0.56083053 0.26154162 1.0000\n Mo Mo1 1.0 0.25892493 0.24107507 0.08040171 1.0000\n Mo Mo2 1.0 0.7746247699999999 0.7253752300000001 0.9065256400000004 1.0000\n P P1 1.0 0.25604713 0.7418027200000002 0.9971329100000003 1.0000\n P P2 1.0 0.75819728 0.24395287000000004 0.9971329100000003 1.0000\n Cl Cl1 1.0 0.7747724199999999 0.72522758 0.5481304900000004 1.0000\n Cl Cl2 1.0 0.15795216 0.34204784 0.4377309400000002 1.0000\n O O1 1.0 0.9278640199999999 0.281168 0.12211577000000004 1.0000\n O O2 1.0 0.218832 0.5721359800000001 0.12211577000000004 1.0000\n O O3 1.0 0.30764705999999997 0.19235294000000014 0.8395207500000004 1.0000\n O O4 1.0 0.5604452399999997 0.26348562 0.13075489000000004 1.0000\n O O5 1.0 0.09441604999999996 0.72992038 0.8671254800000003 1.0000\n O O6 1.0 0.46415766999999997 0.71197761 0.88258571 1.0000\n O O7 1.0 0.77007962 0.40558395 0.8671254800000003 1.0000\n O O8 1.0 0.23651438 0.93955476 0.13075489000000004 1.0000\n O O9 1.0 0.76269265 0.7373073500000003 0.15016882 1.0000\n O O10 1.0 0.78802239 0.03584233000000001 0.88258571 1.0000\n Mo Mo3 1.0 0.8656947608600001 0.43217820004000007 0.5601916837400002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5029292-fc2d-449e-be5b-2adce4226b35", "mp_id": "mp-761710", "action_prompt": "Insert a Zn atom in the line between atoms at indices 10 and 11, and the inserted atom must be 1.41 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Co2O8\n_chemical_formula_sum \"Li2 Fe2 Co2 O8\"\n_cell_length_a 5.84785554\n_cell_length_b 5.847855770000001\n_cell_length_c 5.84785554\n_cell_angle_alpha 89.97011905\n_cell_angle_beta 119.157337\n_cell_angle_gamma 59.184920010000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7499999999999999 0.11955200000000002 0.630448 1.0000\n Li Li2 1.0 0.24999999999999994 0.880448 0.369552 1.0000\n Fe Fe1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.5384690000000001 0.746872 0.7915980000000001 1.0000\n O O2 1.0 0.9615309999999998 0.7468720000000002 0.21465800000000002 1.0000\n O O3 1.0 0.983258 0.287738 0.22900400000000004 1.0000\n O O4 1.0 0.5167419999999998 0.7542550000000002 0.22900400000000004 1.0000\n O O5 1.0 0.483258 0.245745 0.770996 1.0000\n O O6 1.0 0.016742000000000062 0.7122619999999998 0.770996 1.0000\n O O7 1.0 0.03846900000000012 0.253128 0.785342 1.0000\n O O8 1.0 0.4615310000000001 0.25312799999999996 0.208402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Co2O8Zn\n_chemical_formula_sum \"Li2 Fe2 Co2 O8 Zn1\"\n_cell_length_a 5.84785554\n_cell_length_b 5.847855770000001\n_cell_length_c 5.84785554\n_cell_angle_alpha 89.97011905\n_cell_angle_beta 119.157337\n_cell_angle_gamma 59.184920010000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7499999999999999 0.11955200000000002 0.630448 1.0000\n Li Li2 1.0 0.24999999999999994 0.880448 0.369552 1.0000\n Fe Fe1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.5384690000000001 0.746872 0.7915980000000001 1.0000\n O O2 1.0 0.9615309999999998 0.7468720000000002 0.21465800000000002 1.0000\n O O3 1.0 0.983258 0.287738 0.22900400000000004 1.0000\n O O4 1.0 0.5167419999999998 0.7542550000000002 0.22900400000000004 1.0000\n O O5 1.0 0.483258 0.245745 0.770996 1.0000\n O O6 1.0 0.016742000000000062 0.7122619999999998 0.770996 1.0000\n O O7 1.0 0.03846900000000012 0.253128 0.785342 1.0000\n O O8 1.0 0.4615310000000001 0.25312799999999996 0.208402 1.0000\n Zn Zn1 1.0 0.23927013200000002 0.4897333909999999 0.770996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "355f67fc-e6b3-4bf0-a0f7-0fd04affa134", "mp_id": "mp-1746", "action_prompt": "Insert a Pt atom in the line between atoms at indices 5 and 10, and the inserted atom must be 0.62 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4F8\n_chemical_formula_sum \"Mg4 F8\"\n_cell_length_a 5.012339\n_cell_length_b 5.012339\n_cell_length_c 5.012339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.339927 0.160073 0.839927 1.0000\n F F2 1.0 0.160073 0.839927 0.339927 1.0000\n F F3 1.0 0.839927 0.339927 0.160073 1.0000\n F F4 1.0 0.6600729999999998 0.6600729999999998 0.6600729999999998 1.0000\n F F5 1.0 0.339927 0.339927 0.339927 1.0000\n F F6 1.0 0.160073 0.6600729999999998 0.839927 1.0000\n F F7 1.0 0.839927 0.160073 0.6600729999999998 1.0000\n F F8 1.0 0.6600729999999998 0.839927 0.160073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4F8Pt\n_chemical_formula_sum \"Mg4 F8 Pt1\"\n_cell_length_a 5.012339\n_cell_length_b 5.012339\n_cell_length_c 5.012339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.339927 0.160073 0.839927 1.0000\n F F2 1.0 0.160073 0.839927 0.339927 1.0000\n F F3 1.0 0.839927 0.339927 0.160073 1.0000\n F F4 1.0 0.6600729999999998 0.6600729999999998 0.6600729999999998 1.0000\n F F5 1.0 0.339927 0.339927 0.339927 1.0000\n F F6 1.0 0.160073 0.6600729999999998 0.839927 1.0000\n F F7 1.0 0.839927 0.160073 0.6600729999999998 1.0000\n F F8 1.0 0.6600729999999998 0.839927 0.160073 1.0000\n Pt Pt1 1.0 0.24301518800000002 0.756984812 0.37898481199999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5343a36-6100-4207-baa2-f539e8e46726", "mp_id": "mp-1228452", "action_prompt": "Insert a Mc atom in the line between atoms at indices 6 and 28, and the inserted atom must be 0.22 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18Mc\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18 Mc1\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n Mc Mc1 1.0 0.019263717000000003 0.03852743399999999 0.24665230700000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97fec717-b69f-439a-aef9-7a632bbed170", "mp_id": "mp-28802", "action_prompt": "Insert a Si atom in the line between atoms at indices 7 and 3, and the inserted atom must be 0.95 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Zn3F14\n_chemical_formula_sum \"Sr4 Zn3 F14\"\n_cell_length_a 6.75415152\n_cell_length_b 6.75415767\n_cell_length_c 7.12313619\n_cell_angle_alpha 89.99988321\n_cell_angle_beta 89.99985789\n_cell_angle_gamma 119.99806076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.33333441 0.66666782 6.2e-07 1.0000\n Sr Sr2 1.0 0.6666676300000002 0.33333495 6.8e-07 1.0000\n Sr Sr3 1.0 5.129999999999999e-06 7.569999999999999e-06 0.76230807 1.0000\n Sr Sr4 1.0 8.92e-06 9.54e-06 0.23769391000000004 1.0000\n Zn Zn1 1.0 0.54448081 0.9999760999999999 0.49999912 1.0000\n Zn Zn2 1.0 0.45551853000000014 0.45551442 0.49999768 1.0000\n Zn Zn3 1.0 0.9999794000000004 0.54447927 0.49999928 1.0000\n F F1 1.0 0.24147083999999996 0.9999990299999999 0.49999989 1.0000\n F F2 1.0 0.99999795 0.61039915 0.23164451 1.0000\n F F3 1.0 0.38960205 0.3896040299999999 0.23164006 1.0000\n F F4 1.0 0.6666477600000001 0.33331468999999997 0.50000008 1.0000\n F F5 1.0 0.33331714 0.6666463299999998 0.49999961 1.0000\n F F6 1.0 0.61040547 9.469999999999997e-06 0.23164389 1.0000\n F F7 1.0 0.7585435200000004 0.75854187 0.50000044 1.0000\n F F8 1.0 0.7329270900000001 0.7329270099999998 5.45e-06 1.0000\n F F9 1.0 3.9999999998453724e-07 0.26710059 0.99999943 1.0000\n F F10 1.0 0.26709348999999993 0.9999972599999998 0.99999604 1.0000\n F F11 1.0 0.6104005400000001 0.9999973999999998 0.76835634 1.0000\n F F12 1.0 0.9999962000000003 0.6103992599999999 0.76835473 1.0000\n F F13 1.0 0.38960355 0.38960515999999995 0.76835967 1.0000\n F F14 1.0 1.7000000001068785e-07 0.24146907 0.50000048 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Zn3F14Si\n_chemical_formula_sum \"Sr4 Zn3 F14 Si1\"\n_cell_length_a 6.75415152\n_cell_length_b 6.75415767\n_cell_length_c 7.12313619\n_cell_angle_alpha 89.99988321\n_cell_angle_beta 89.99985789\n_cell_angle_gamma 119.99806076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.33333441 0.66666782 6.2e-07 1.0000\n Sr Sr2 1.0 0.6666676300000002 0.33333495 6.8e-07 1.0000\n Sr Sr3 1.0 5.129999999999999e-06 7.569999999999999e-06 0.76230807 1.0000\n Sr Sr4 1.0 8.92e-06 9.54e-06 0.23769391000000004 1.0000\n Zn Zn1 1.0 0.54448081 0.9999760999999999 0.49999912 1.0000\n Zn Zn2 1.0 0.45551853000000014 0.45551442 0.49999768 1.0000\n Zn Zn3 1.0 0.9999794000000004 0.54447927 0.49999928 1.0000\n F F1 1.0 0.24147083999999996 0.9999990299999999 0.49999989 1.0000\n F F2 1.0 0.99999795 0.61039915 0.23164451 1.0000\n F F3 1.0 0.38960205 0.3896040299999999 0.23164006 1.0000\n F F4 1.0 0.6666477600000001 0.33331468999999997 0.50000008 1.0000\n F F5 1.0 0.33331714 0.6666463299999998 0.49999961 1.0000\n F F6 1.0 0.61040547 9.469999999999997e-06 0.23164389 1.0000\n F F7 1.0 0.7585435200000004 0.75854187 0.50000044 1.0000\n F F8 1.0 0.7329270900000001 0.7329270099999998 5.45e-06 1.0000\n F F9 1.0 3.9999999998453724e-07 0.26710059 0.99999943 1.0000\n F F10 1.0 0.26709348999999993 0.9999972599999998 0.99999604 1.0000\n F F11 1.0 0.6104005400000001 0.9999973999999998 0.76835634 1.0000\n F F12 1.0 0.9999962000000003 0.6103992599999999 0.76835473 1.0000\n F F13 1.0 0.38960355 0.38960515999999995 0.76835967 1.0000\n F F14 1.0 1.7000000001068785e-07 0.24146907 0.50000048 1.0000\n Si Si1 1.0 0.20549301391999997 0.8510005959899999 0.46091629898 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3072f314-8bf1-4862-addf-ca384ecb739e", "mp_id": "mp-754293", "action_prompt": "Insert a Ag atom in the line between atoms at indices 14 and 5, and the inserted atom must be 0.83 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6O4F8\n_chemical_formula_sum \"Co6 O4 F8\"\n_cell_length_a 4.582993\n_cell_length_b 5.659017\n_cell_length_c 7.73275339\n_cell_angle_alpha 87.86569851\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.495873 0.568478 0.649863 1.0000\n Co Co2 1.0 0.533344 0.900248 0.327446 1.0000\n Co Co3 1.0 0.47836599999999996 0.230092 0.999864 1.0000\n Co Co4 1.0 0.9783659999999998 0.769908 0.000136 1.0000\n Co Co5 1.0 0.995873 0.431522 0.350137 1.0000\n Co Co6 1.0 0.033344 0.09975200000000002 0.672554 1.0000\n O O1 1.0 0.201471 0.04950399999999998 0.8995920000000003 1.0000\n O O2 1.0 0.19749399999999998 0.387701 0.56541 1.0000\n O O3 1.0 0.701471 0.950496 0.100408 1.0000\n O O4 1.0 0.697494 0.612299 0.43459 1.0000\n F F1 1.0 0.196624 0.718051 0.226926 1.0000\n F F2 1.0 0.297283 0.552481 0.895553 1.0000\n F F3 1.0 0.305224 0.882672 0.554678 1.0000\n F F4 1.0 0.294321 0.220873 0.240604 1.0000\n F F5 1.0 0.696624 0.281949 0.773074 1.0000\n F F6 1.0 0.805224 0.117328 0.44532200000000005 1.0000\n F F7 1.0 0.794321 0.779127 0.7593960000000003 1.0000\n F F8 1.0 0.797283 0.447519 0.104447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6O4F8Ag\n_chemical_formula_sum \"Co6 O4 F8 Ag1\"\n_cell_length_a 4.582993\n_cell_length_b 5.659017\n_cell_length_c 7.73275339\n_cell_angle_alpha 87.86569851\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.495873 0.568478 0.649863 1.0000\n Co Co2 1.0 0.533344 0.900248 0.327446 1.0000\n Co Co3 1.0 0.47836599999999996 0.230092 0.999864 1.0000\n Co Co4 1.0 0.9783659999999998 0.769908 0.000136 1.0000\n Co Co5 1.0 0.995873 0.431522 0.350137 1.0000\n Co Co6 1.0 0.033344 0.09975200000000002 0.672554 1.0000\n O O1 1.0 0.201471 0.04950399999999998 0.8995920000000003 1.0000\n O O2 1.0 0.19749399999999998 0.387701 0.56541 1.0000\n O O3 1.0 0.701471 0.950496 0.100408 1.0000\n O O4 1.0 0.697494 0.612299 0.43459 1.0000\n F F1 1.0 0.196624 0.718051 0.226926 1.0000\n F F2 1.0 0.297283 0.552481 0.895553 1.0000\n F F3 1.0 0.305224 0.882672 0.554678 1.0000\n F F4 1.0 0.294321 0.220873 0.240604 1.0000\n F F5 1.0 0.696624 0.281949 0.773074 1.0000\n F F6 1.0 0.805224 0.117328 0.44532200000000005 1.0000\n F F7 1.0 0.794321 0.779127 0.7593960000000003 1.0000\n F F8 1.0 0.797283 0.447519 0.104447 1.0000\n Ag Ag1 1.0 0.53014072 0.236217553 0.74784348 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c0b6e09-4a6b-4e40-9cac-874af5a74102", "mp_id": "mp-752419", "action_prompt": "Insert a Re atom in the line between atoms at indices 13 and 0, and the inserted atom must be 1.94 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca4I16\n_chemical_formula_sum \"Sr4 Ca4 I16\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca4I16Re\n_chemical_formula_sum \"Sr4 Ca4 I16 Re1\"\n_cell_length_a 10.902408\n_cell_length_b 9.831828\n_cell_length_c 11.36168132\n_cell_angle_alpha 56.41853334\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7841120000000001 0.007752999999999971 0.8455860000000001 1.0000\n Sr Sr2 1.0 0.284112 0.992247 0.6544140000000002 1.0000\n Sr Sr3 1.0 0.715888 0.007753000000000016 0.345586 1.0000\n Sr Sr4 1.0 0.21588800000000002 0.992247 0.154414 1.0000\n Ca Ca1 1.0 0.45353999999999994 0.5004969999999999 0.78734 1.0000\n Ca Ca2 1.0 0.95354 0.4995029999999999 0.71266 1.0000\n Ca Ca3 1.0 0.04646 0.500497 0.28734 1.0000\n Ca Ca4 1.0 0.54646 0.4995029999999999 0.21266 1.0000\n I I1 1.0 0.492334 0.250572 0.114221 1.0000\n I I2 1.0 0.940274 0.180888 0.012577 1.0000\n I I3 1.0 0.18646599999999997 0.598711 0.804613 1.0000\n I I4 1.0 0.33487 0.1788369999999999 0.8301000000000001 1.0000\n I I5 1.0 0.83487 0.8211629999999996 0.6699 1.0000\n I I6 1.0 0.686466 0.40128899999999995 0.695387 1.0000\n I I7 1.0 0.440274 0.819112 0.48742300000000005 1.0000\n I I8 1.0 0.992334 0.749428 0.385779 1.0000\n I I9 1.0 0.007666 0.250572 0.614221 1.0000\n I I10 1.0 0.559726 0.18088800000000002 0.512577 1.0000\n I I11 1.0 0.313534 0.5987110000000001 0.304613 1.0000\n I I12 1.0 0.16513 0.178837 0.3301 1.0000\n I I13 1.0 0.66513 0.8211629999999999 0.16990000000000002 1.0000\n I I14 1.0 0.8135339999999999 0.4012889999999999 0.195387 1.0000\n I I15 1.0 0.059725999999999994 0.819112 0.987423 1.0000\n I I16 1.0 0.507666 0.749428 0.885779 1.0000\n Re Re1 1.0 0.741831282 0.17815408799999996 0.780549833 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd364f96-bd74-402b-9536-4e14b0b40450", "mp_id": "mp-28251", "action_prompt": "Insert a Ta atom in the line between atoms at indices 22 and 8, and the inserted atom must be 2.42 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn6O16\n_chemical_formula_sum \"Ta4 Zn6 O16\"\n_cell_length_a 6.11858135\n_cell_length_b 6.11857964\n_cell_length_c 9.515213199999998\n_cell_angle_alpha 71.39814522\n_cell_angle_beta 71.39813469\n_cell_angle_gamma 86.94086499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.06177001000000001 0.7764128100000001 0.6269359199999999 1.0000\n Ta Ta2 1.0 0.22358768000000007 0.9382292199999999 0.87306415 1.0000\n Ta Ta3 1.0 0.9382294700000003 0.22358611000000006 0.3730644299999999 1.0000\n Ta Ta4 1.0 0.7764124699999999 0.06177106999999999 0.12693575 1.0000\n Zn Zn1 1.0 0.7613387700000002 0.23866161000000002 0.75000025 1.0000\n Zn Zn2 1.0 0.23866305999999998 0.76133685 0.24999979999999997 1.0000\n Zn Zn3 1.0 0.68058334 0.63634263 0.0038711899999999996 1.0000\n Zn Zn4 1.0 0.36365737 0.31941724 0.49612830999999996 1.0000\n Zn Zn5 1.0 0.31941897 0.36365649999999994 0.99612965 1.0000\n Zn Zn6 1.0 0.63634345 0.68058089 0.5038704 1.0000\n O O1 1.0 0.17934622000000006 0.4262858300000001 0.3551742599999999 1.0000\n O O2 1.0 0.57371408 0.82065456 0.14482543 1.0000\n O O3 1.0 0.8206523399999998 0.57371455 0.64482715 1.0000\n O O4 1.0 0.4262856199999999 0.17934698999999996 0.85517332 1.0000\n O O5 1.0 0.3096143499999999 0.580623 0.59075963 1.0000\n O O6 1.0 0.41937759 0.6903856900000003 0.90924059 1.0000\n O O7 1.0 0.69038464 0.4193770200000001 0.40924056 1.0000\n O O8 1.0 0.5806227000000002 0.30961496999999993 0.09075982 1.0000\n O O9 1.0 0.98535339 0.71520816 0.8552325 1.0000\n O O10 1.0 0.284792 0.014646950000000004 0.64476736 1.0000\n O O11 1.0 0.06127472999999999 0.85862407 0.10467471999999998 1.0000\n O O12 1.0 0.14137635999999998 0.9387255200000001 0.3953251 1.0000\n O O13 1.0 0.9387254000000002 0.14137741000000006 0.89532555 1.0000\n O O14 1.0 0.85862239 0.06127421999999999 0.60467456 1.0000\n O O15 1.0 0.71520646 0.9853534900000003 0.3552322 1.0000\n O O16 1.0 0.014646150000000002 0.28479363 0.14476742 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn6O16Ta\n_chemical_formula_sum \"Ta5 Zn6 O16\"\n_cell_length_a 6.11858135\n_cell_length_b 6.11857964\n_cell_length_c 9.515213199999998\n_cell_angle_alpha 71.39814522\n_cell_angle_beta 71.39813469\n_cell_angle_gamma 86.94086499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.06177001000000001 0.7764128100000001 0.6269359199999999 1.0000\n Ta Ta2 1.0 0.22358768000000007 0.9382292199999999 0.87306415 1.0000\n Ta Ta3 1.0 0.9382294700000003 0.22358611000000006 0.3730644299999999 1.0000\n Ta Ta4 1.0 0.7764124699999999 0.06177106999999999 0.12693575 1.0000\n Zn Zn1 1.0 0.7613387700000002 0.23866161000000002 0.75000025 1.0000\n Zn Zn2 1.0 0.23866305999999998 0.76133685 0.24999979999999997 1.0000\n Zn Zn3 1.0 0.68058334 0.63634263 0.0038711899999999996 1.0000\n Zn Zn4 1.0 0.36365737 0.31941724 0.49612830999999996 1.0000\n Zn Zn5 1.0 0.31941897 0.36365649999999994 0.99612965 1.0000\n Zn Zn6 1.0 0.63634345 0.68058089 0.5038704 1.0000\n O O1 1.0 0.17934622000000006 0.4262858300000001 0.3551742599999999 1.0000\n O O2 1.0 0.57371408 0.82065456 0.14482543 1.0000\n O O3 1.0 0.8206523399999998 0.57371455 0.64482715 1.0000\n O O4 1.0 0.4262856199999999 0.17934698999999996 0.85517332 1.0000\n O O5 1.0 0.3096143499999999 0.580623 0.59075963 1.0000\n O O6 1.0 0.41937759 0.6903856900000003 0.90924059 1.0000\n O O7 1.0 0.69038464 0.4193770200000001 0.40924056 1.0000\n O O8 1.0 0.5806227000000002 0.30961496999999993 0.09075982 1.0000\n O O9 1.0 0.98535339 0.71520816 0.8552325 1.0000\n O O10 1.0 0.284792 0.014646950000000004 0.64476736 1.0000\n O O11 1.0 0.06127472999999999 0.85862407 0.10467471999999998 1.0000\n O O12 1.0 0.14137635999999998 0.9387255200000001 0.3953251 1.0000\n O O13 1.0 0.9387254000000002 0.14137741000000006 0.89532555 1.0000\n O O14 1.0 0.85862239 0.06127421999999999 0.60467456 1.0000\n O O15 1.0 0.71520646 0.9853534900000003 0.3552322 1.0000\n O O16 1.0 0.014646150000000002 0.28479363 0.14476742 1.0000\n Ta Ta5 1.0 0.55289749411 0.2798572830700001 0.9581265043 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "209120e9-2f09-4b8e-89ac-95e3d3b81475", "mp_id": "mp-1045008", "action_prompt": "Insert a Bk atom in the line between atoms at indices 10 and 7, and the inserted atom must be 2.46 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2AlW3O7\n_chemical_formula_sum \"Ba2 Al1 W3 O7\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2AlW3O7Bk\n_chemical_formula_sum \"Ba2 Al1 W3 O7 Bk1\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n Bk Bk1 1.0 0.2525 0.24749999999999997 0.52745904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5c1d865-8cad-4c8e-a460-681606bec7e6", "mp_id": "mp-1213522", "action_prompt": "Insert a Be atom in the line between atoms at indices 19 and 41, and the inserted atom must be 8.04 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Rb4Mo12P12O68\n_chemical_formula_sum \"Cs4 Rb4 Mo12 P12 O68\"\n_cell_length_a 9.711585\n_cell_length_b 10.998928\n_cell_length_c 16.02131593\n_cell_angle_alpha 68.56286102\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.382654 0.8199949999999999 0.510455 1.0000\n Cs Cs2 1.0 0.6173459999999997 0.180005 0.489545 1.0000\n Cs Cs3 1.0 0.882654 0.180005 0.989545 1.0000\n Cs Cs4 1.0 0.11734599999999999 0.8199949999999999 0.010455 1.0000\n Rb Rb1 1.0 0.870625 0.388359 0.210492 1.0000\n Rb Rb2 1.0 0.12937499999999993 0.6116409999999999 0.789508 1.0000\n Rb Rb3 1.0 0.3706249999999999 0.6116409999999999 0.289508 1.0000\n Rb Rb4 1.0 0.629375 0.38835900000000007 0.710492 1.0000\n Mo Mo1 1.0 0.12123299999999998 0.9531059999999998 0.24514 1.0000\n Mo Mo2 1.0 0.878767 0.04689399999999992 0.75486 1.0000\n Mo Mo3 1.0 0.621233 0.046894000000000005 0.25486 1.0000\n Mo Mo4 1.0 0.37876699999999996 0.9531059999999998 0.74514 1.0000\n Mo Mo5 1.0 0.6234839999999998 0.7536189999999999 0.060647 1.0000\n Mo Mo6 1.0 0.3765159999999999 0.24638099999999993 0.9393529999999999 1.0000\n Mo Mo7 1.0 0.123484 0.24638099999999996 0.439353 1.0000\n Mo Mo8 1.0 0.876516 0.7536189999999999 0.560647 1.0000\n Mo Mo9 1.0 0.758669 0.576725 0.400198 1.0000\n Mo Mo10 1.0 0.241331 0.42327499999999996 0.599802 1.0000\n Mo Mo11 1.0 0.258669 0.42327499999999996 0.099802 1.0000\n Mo Mo12 1.0 0.7413309999999997 0.576725 0.9001979999999999 1.0000\n P P1 1.0 0.4031629999999999 0.9559159999999998 0.122243 1.0000\n P P2 1.0 0.596837 0.044084000000000095 0.8777569999999998 1.0000\n P P3 1.0 0.9031629999999999 0.04408400000000001 0.377757 1.0000\n P P4 1.0 0.096837 0.9559159999999998 0.622243 1.0000\n P P5 1.0 0.8265399999999999 0.838429 0.200513 1.0000\n P P6 1.0 0.17346 0.161571 0.799487 1.0000\n P P7 1.0 0.32654 0.16157099999999996 0.299487 1.0000\n P P8 1.0 0.67346 0.838429 0.700513 1.0000\n P P9 1.0 0.595748 0.331767 0.068183 1.0000\n P P10 1.0 0.4042519999999999 0.6682329999999999 0.9318169999999998 1.0000\n P P11 1.0 0.095748 0.6682329999999999 0.431817 1.0000\n P P12 1.0 0.9042519999999997 0.331767 0.568183 1.0000\n O O1 1.0 0.444333 0.7322339999999999 0.001078 1.0000\n O O2 1.0 0.5556669999999999 0.2677659999999999 0.998922 1.0000\n O O3 1.0 0.944333 0.267766 0.4989219999999998 1.0000\n O O4 1.0 0.055667 0.7322339999999999 0.501078 1.0000\n O O5 1.0 0.576864 0.9031549999999998 0.338775 1.0000\n O O6 1.0 0.423136 0.09684500000000011 0.6612249999999997 1.0000\n O O7 1.0 0.076864 0.096845 0.161225 1.0000\n O O8 1.0 0.9231359999999998 0.9031549999999998 0.838775 1.0000\n O O9 1.0 0.9755389999999999 0.9567539999999999 0.3346 1.0000\n O O10 1.0 0.024460999999999993 0.04324600000000002 0.6654 1.0000\n O O11 1.0 0.47553899999999993 0.043246 0.1654 1.0000\n O O12 1.0 0.524461 0.9567539999999999 0.8346 1.0000\n O O13 1.0 0.706982 0.439586 0.023731 1.0000\n O O14 1.0 0.293018 0.560414 0.976269 1.0000\n O O15 1.0 0.20698199999999997 0.5604140000000001 0.476269 1.0000\n O O16 1.0 0.793018 0.439586 0.523731 1.0000\n O O17 1.0 0.585326 0.594783 0.419984 1.0000\n O O18 1.0 0.414674 0.4052169999999999 0.580016 1.0000\n O O19 1.0 0.085326 0.4052169999999999 0.080016 1.0000\n O O20 1.0 0.914674 0.594783 0.919984 1.0000\n O O21 1.0 0.271111 0.893213 0.177676 1.0000\n O O22 1.0 0.7288889999999999 0.10678699999999994 0.822324 1.0000\n O O23 1.0 0.771111 0.10678699999999994 0.32232399999999994 1.0000\n O O24 1.0 0.22888899999999998 0.893213 0.677676 1.0000\n O O25 1.0 0.494171 0.8362429999999997 0.129724 1.0000\n O O26 1.0 0.505829 0.16375699999999999 0.870276 1.0000\n O O27 1.0 0.9941709999999999 0.16375699999999999 0.370276 1.0000\n O O28 1.0 0.005829 0.8362429999999997 0.629724 1.0000\n O O29 1.0 0.616922 0.604886 0.14889499999999997 1.0000\n O O30 1.0 0.383078 0.39511399999999997 0.851105 1.0000\n O O31 1.0 0.116922 0.3951140000000001 0.351105 1.0000\n O O32 1.0 0.8830779999999998 0.604886 0.648895 1.0000\n O O33 1.0 0.971866 0.6080959999999997 0.402213 1.0000\n O O34 1.0 0.028133999999999992 0.3919039999999999 0.597787 1.0000\n O O35 1.0 0.47186599999999995 0.3919039999999999 0.097787 1.0000\n O O36 1.0 0.528134 0.6080959999999997 0.902213 1.0000\n O O37 1.0 0.9858379999999998 0.8417739999999999 0.201359 1.0000\n O O38 1.0 0.014161999999999998 0.15822599999999995 0.798641 1.0000\n O O39 1.0 0.48583799999999994 0.158226 0.298641 1.0000\n O O40 1.0 0.514162 0.8417739999999999 0.701359 1.0000\n O O41 1.0 0.76583 0.972127 0.191748 1.0000\n O O42 1.0 0.23417 0.027873000000000068 0.8082519999999999 1.0000\n O O43 1.0 0.26582999999999996 0.027872999999999985 0.308252 1.0000\n O O44 1.0 0.7341699999999998 0.972127 0.691748 1.0000\n O O45 1.0 0.766118 0.7308529999999998 0.283997 1.0000\n O O46 1.0 0.233882 0.269147 0.716003 1.0000\n O O47 1.0 0.266118 0.26914699999999997 0.21600299999999997 1.0000\n O O48 1.0 0.733882 0.7308529999999998 0.783997 1.0000\n O O49 1.0 0.7914279999999998 0.8099889999999998 0.114582 1.0000\n O O50 1.0 0.208572 0.190011 0.8854179999999999 1.0000\n O O51 1.0 0.291428 0.19001099999999999 0.385418 1.0000\n O O52 1.0 0.708572 0.8099889999999998 0.614582 1.0000\n O O53 1.0 0.671794 0.23165899999999995 0.147948 1.0000\n O O54 1.0 0.328206 0.768341 0.852052 1.0000\n O O55 1.0 0.171794 0.768341 0.352052 1.0000\n O O56 1.0 0.828206 0.23165899999999995 0.647948 1.0000\n O O57 1.0 0.862578 0.9620489999999999 0.474004 1.0000\n O O58 1.0 0.137422 0.037950999999999936 0.525996 1.0000\n O O59 1.0 0.362578 0.03795099999999999 0.025996 1.0000\n O O60 1.0 0.6374219999999999 0.962049 0.974004 1.0000\n O O61 1.0 0.783928 0.713917 0.478743 1.0000\n O O62 1.0 0.216072 0.2860829999999998 0.521257 1.0000\n O O63 1.0 0.283928 0.2860829999999999 0.021257 1.0000\n O O64 1.0 0.716072 0.713917 0.978743 1.0000\n O O65 1.0 0.756811 0.460085 0.350512 1.0000\n O O66 1.0 0.243189 0.539915 0.649488 1.0000\n O O67 1.0 0.256811 0.5399149999999999 0.149488 1.0000\n O O68 1.0 0.7431889999999998 0.4600849999999995 0.850512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Rb4Mo12P12O68Be\n_chemical_formula_sum \"Cs4 Rb4 Mo12 P12 O68 Be1\"\n_cell_length_a 9.711585\n_cell_length_b 10.998928\n_cell_length_c 16.02131593\n_cell_angle_alpha 68.56286102\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.382654 0.8199949999999999 0.510455 1.0000\n Cs Cs2 1.0 0.6173459999999997 0.180005 0.489545 1.0000\n Cs Cs3 1.0 0.882654 0.180005 0.989545 1.0000\n Cs Cs4 1.0 0.11734599999999999 0.8199949999999999 0.010455 1.0000\n Rb Rb1 1.0 0.870625 0.388359 0.210492 1.0000\n Rb Rb2 1.0 0.12937499999999993 0.6116409999999999 0.789508 1.0000\n Rb Rb3 1.0 0.3706249999999999 0.6116409999999999 0.289508 1.0000\n Rb Rb4 1.0 0.629375 0.38835900000000007 0.710492 1.0000\n Mo Mo1 1.0 0.12123299999999998 0.9531059999999998 0.24514 1.0000\n Mo Mo2 1.0 0.878767 0.04689399999999992 0.75486 1.0000\n Mo Mo3 1.0 0.621233 0.046894000000000005 0.25486 1.0000\n Mo Mo4 1.0 0.37876699999999996 0.9531059999999998 0.74514 1.0000\n Mo Mo5 1.0 0.6234839999999998 0.7536189999999999 0.060647 1.0000\n Mo Mo6 1.0 0.3765159999999999 0.24638099999999993 0.9393529999999999 1.0000\n Mo Mo7 1.0 0.123484 0.24638099999999996 0.439353 1.0000\n Mo Mo8 1.0 0.876516 0.7536189999999999 0.560647 1.0000\n Mo Mo9 1.0 0.758669 0.576725 0.400198 1.0000\n Mo Mo10 1.0 0.241331 0.42327499999999996 0.599802 1.0000\n Mo Mo11 1.0 0.258669 0.42327499999999996 0.099802 1.0000\n Mo Mo12 1.0 0.7413309999999997 0.576725 0.9001979999999999 1.0000\n P P1 1.0 0.4031629999999999 0.9559159999999998 0.122243 1.0000\n P P2 1.0 0.596837 0.044084000000000095 0.8777569999999998 1.0000\n P P3 1.0 0.9031629999999999 0.04408400000000001 0.377757 1.0000\n P P4 1.0 0.096837 0.9559159999999998 0.622243 1.0000\n P P5 1.0 0.8265399999999999 0.838429 0.200513 1.0000\n P P6 1.0 0.17346 0.161571 0.799487 1.0000\n P P7 1.0 0.32654 0.16157099999999996 0.299487 1.0000\n P P8 1.0 0.67346 0.838429 0.700513 1.0000\n P P9 1.0 0.595748 0.331767 0.068183 1.0000\n P P10 1.0 0.4042519999999999 0.6682329999999999 0.9318169999999998 1.0000\n P P11 1.0 0.095748 0.6682329999999999 0.431817 1.0000\n P P12 1.0 0.9042519999999997 0.331767 0.568183 1.0000\n O O1 1.0 0.444333 0.7322339999999999 0.001078 1.0000\n O O2 1.0 0.5556669999999999 0.2677659999999999 0.998922 1.0000\n O O3 1.0 0.944333 0.267766 0.4989219999999998 1.0000\n O O4 1.0 0.055667 0.7322339999999999 0.501078 1.0000\n O O5 1.0 0.576864 0.9031549999999998 0.338775 1.0000\n O O6 1.0 0.423136 0.09684500000000011 0.6612249999999997 1.0000\n O O7 1.0 0.076864 0.096845 0.161225 1.0000\n O O8 1.0 0.9231359999999998 0.9031549999999998 0.838775 1.0000\n O O9 1.0 0.9755389999999999 0.9567539999999999 0.3346 1.0000\n O O10 1.0 0.024460999999999993 0.04324600000000002 0.6654 1.0000\n O O11 1.0 0.47553899999999993 0.043246 0.1654 1.0000\n O O12 1.0 0.524461 0.9567539999999999 0.8346 1.0000\n O O13 1.0 0.706982 0.439586 0.023731 1.0000\n O O14 1.0 0.293018 0.560414 0.976269 1.0000\n O O15 1.0 0.20698199999999997 0.5604140000000001 0.476269 1.0000\n O O16 1.0 0.793018 0.439586 0.523731 1.0000\n O O17 1.0 0.585326 0.594783 0.419984 1.0000\n O O18 1.0 0.414674 0.4052169999999999 0.580016 1.0000\n O O19 1.0 0.085326 0.4052169999999999 0.080016 1.0000\n O O20 1.0 0.914674 0.594783 0.919984 1.0000\n O O21 1.0 0.271111 0.893213 0.177676 1.0000\n O O22 1.0 0.7288889999999999 0.10678699999999994 0.822324 1.0000\n O O23 1.0 0.771111 0.10678699999999994 0.32232399999999994 1.0000\n O O24 1.0 0.22888899999999998 0.893213 0.677676 1.0000\n O O25 1.0 0.494171 0.8362429999999997 0.129724 1.0000\n O O26 1.0 0.505829 0.16375699999999999 0.870276 1.0000\n O O27 1.0 0.9941709999999999 0.16375699999999999 0.370276 1.0000\n O O28 1.0 0.005829 0.8362429999999997 0.629724 1.0000\n O O29 1.0 0.616922 0.604886 0.14889499999999997 1.0000\n O O30 1.0 0.383078 0.39511399999999997 0.851105 1.0000\n O O31 1.0 0.116922 0.3951140000000001 0.351105 1.0000\n O O32 1.0 0.8830779999999998 0.604886 0.648895 1.0000\n O O33 1.0 0.971866 0.6080959999999997 0.402213 1.0000\n O O34 1.0 0.028133999999999992 0.3919039999999999 0.597787 1.0000\n O O35 1.0 0.47186599999999995 0.3919039999999999 0.097787 1.0000\n O O36 1.0 0.528134 0.6080959999999997 0.902213 1.0000\n O O37 1.0 0.9858379999999998 0.8417739999999999 0.201359 1.0000\n O O38 1.0 0.014161999999999998 0.15822599999999995 0.798641 1.0000\n O O39 1.0 0.48583799999999994 0.158226 0.298641 1.0000\n O O40 1.0 0.514162 0.8417739999999999 0.701359 1.0000\n O O41 1.0 0.76583 0.972127 0.191748 1.0000\n O O42 1.0 0.23417 0.027873000000000068 0.8082519999999999 1.0000\n O O43 1.0 0.26582999999999996 0.027872999999999985 0.308252 1.0000\n O O44 1.0 0.7341699999999998 0.972127 0.691748 1.0000\n O O45 1.0 0.766118 0.7308529999999998 0.283997 1.0000\n O O46 1.0 0.233882 0.269147 0.716003 1.0000\n O O47 1.0 0.266118 0.26914699999999997 0.21600299999999997 1.0000\n O O48 1.0 0.733882 0.7308529999999998 0.783997 1.0000\n O O49 1.0 0.7914279999999998 0.8099889999999998 0.114582 1.0000\n O O50 1.0 0.208572 0.190011 0.8854179999999999 1.0000\n O O51 1.0 0.291428 0.19001099999999999 0.385418 1.0000\n O O52 1.0 0.708572 0.8099889999999998 0.614582 1.0000\n O O53 1.0 0.671794 0.23165899999999995 0.147948 1.0000\n O O54 1.0 0.328206 0.768341 0.852052 1.0000\n O O55 1.0 0.171794 0.768341 0.352052 1.0000\n O O56 1.0 0.828206 0.23165899999999995 0.647948 1.0000\n O O57 1.0 0.862578 0.9620489999999999 0.474004 1.0000\n O O58 1.0 0.137422 0.037950999999999936 0.525996 1.0000\n O O59 1.0 0.362578 0.03795099999999999 0.025996 1.0000\n O O60 1.0 0.6374219999999999 0.962049 0.974004 1.0000\n O O61 1.0 0.783928 0.713917 0.478743 1.0000\n O O62 1.0 0.216072 0.2860829999999998 0.521257 1.0000\n O O63 1.0 0.283928 0.2860829999999999 0.021257 1.0000\n O O64 1.0 0.716072 0.713917 0.978743 1.0000\n O O65 1.0 0.756811 0.460085 0.350512 1.0000\n O O66 1.0 0.243189 0.539915 0.649488 1.0000\n O O67 1.0 0.256811 0.5399149999999999 0.149488 1.0000\n O O68 1.0 0.7431889999999998 0.4600849999999995 0.850512 1.0000\n Be Be1 1.0 0.19937727999999988 0.17341487600000002 0.7226907119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ca83c27-8aea-4116-9d6b-8c81db632d72", "mp_id": "mp-1040411", "action_prompt": "Insert a Ts atom in the line between atoms at indices 45 and 10, and the inserted atom must be 1.69 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsHfMg30O31\n_chemical_formula_sum \"Cs1 Hf1 Mg30 O31\"\n_cell_length_a 8.66402699\n_cell_length_b 8.77212617\n_cell_length_c 8.770686989999998\n_cell_angle_alpha 89.9996359\n_cell_angle_beta 89.99991935999999\n_cell_angle_gamma 90.00112454\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.05225799 3.094e-05 0.99998823 1.0000\n Hf Hf1 1.0 0.9972835099999999 9.080000000000001e-06 0.49998766999999994 1.0000\n Mg Mg1 1.0 0.9939879999999999 0.50001857 6.6e-07 1.0000\n Mg Mg2 1.0 0.99822018 0.5000157 0.49999853 1.0000\n Mg Mg3 1.0 0.4910885300000001 2.300000000000001e-06 0.9999983799999999 1.0000\n Mg Mg4 1.0 0.51087017 0.99999954 0.50000257 1.0000\n Mg Mg5 1.0 0.50565313 0.49999840999999995 0.9999991300000001 1.0000\n Mg Mg6 1.0 0.50084252 0.49999881 0.49999853 1.0000\n Mg Mg7 1.0 0.9959114599999999 0.26218906 0.24541696 1.0000\n Mg Mg8 1.0 0.99591193 0.26219542 0.75457649 1.0000\n Mg Mg9 1.0 0.9959327 0.73785486 0.24541828 1.0000\n Mg Mg10 1.0 0.9959268700000001 0.7378479499999997 0.75457378 1.0000\n Mg Mg11 1.0 0.50236237 0.25296571 0.24887079 1.0000\n Mg Mg12 1.0 0.50236387 0.25295916 0.75112848 1.0000\n Mg Mg13 1.0 0.50237633 0.7470284 0.24887109000000002 1.0000\n Mg Mg14 1.0 0.50237695 0.74702976 0.75112761 1.0000\n Mg Mg15 1.0 0.27393331 0.9999848399999999 0.25830501 1.0000\n Mg Mg16 1.0 0.27393026 0.99997026 0.7416841 1.0000\n Mg Mg17 1.0 0.25084335 0.5000039799999999 0.25159998 1.0000\n Mg Mg18 1.0 0.2508422 0.49999938 0.74840128 1.0000\n Mg Mg19 1.0 0.74204631 1.94e-06 0.23994233 1.0000\n Mg Mg20 1.0 0.74205755 2.8400000000000003e-06 0.7600962 1.0000\n Mg Mg21 1.0 0.74687375 0.50000904 0.24839905 1.0000\n Mg Mg22 1.0 0.74687182 0.50000695 0.7516017299999999 1.0000\n Mg Mg23 1.0 0.26261184 0.26682367 6.699999999999999e-06 1.0000\n Mg Mg24 1.0 0.25566069 0.25893813999999993 0.50000205 1.0000\n Mg Mg25 1.0 0.2626194 0.73317404 0.99999746 1.0000\n Mg Mg26 1.0 0.255686 0.7410568799999999 0.49999600999999994 1.0000\n Mg Mg27 1.0 0.74732697 0.25240278 3.26e-06 1.0000\n Mg Mg28 1.0 0.74324715 0.25664153999999995 0.50000198 1.0000\n Mg Mg29 1.0 0.74733235 0.74762008 3.38e-06 1.0000\n Mg Mg30 1.0 0.74326973 0.74336296 0.50000011 1.0000\n O O1 1.0 0.24523625 0.9999306199999999 0.49999734999999995 1.0000\n O O2 1.0 0.25499183 0.49999495 0.9999962100000002 1.0000\n O O3 1.0 0.24863881000000002 0.49998876999999997 0.50000487 1.0000\n O O4 1.0 0.72373743 0.9999989599999999 6.05e-06 1.0000\n O O5 1.0 0.75188309 7.595999999999998e-05 0.49999265 1.0000\n O O6 1.0 0.74522716 0.5000093 1.3e-07 1.0000\n O O7 1.0 0.75023114 0.50000884 0.50000059 1.0000\n O O8 1.0 0.24677728000000002 0.24963336999999997 0.25206465 1.0000\n O O9 1.0 0.24676529 0.24960334 0.74795436 1.0000\n O O10 1.0 0.24680376000000004 0.75036564 0.25203366 1.0000\n O O11 1.0 0.24679743 0.7503632499999997 0.74795334 1.0000\n O O12 1.0 0.74932961 0.25251687 0.25122722 1.0000\n O O13 1.0 0.74933651 0.25251505 0.74877615 1.0000\n O O14 1.0 0.74932651 0.74748538 0.25124708 1.0000\n O O15 1.0 0.74932684 0.7474834699999997 0.74875384 1.0000\n O O16 1.0 0.97795854 0.9999274 0.27500848 1.0000\n O O17 1.0 0.9779526800000001 0.99991178 0.72498128 1.0000\n O O18 1.0 0.9994053399999999 0.50001298 0.25897169 1.0000\n O O19 1.0 0.9994074099999999 0.50001057 0.74102765 1.0000\n O O20 1.0 0.50704064 0.99999489 0.26519531 1.0000\n O O21 1.0 0.50704288 2.7799999999999996e-06 0.73481011 1.0000\n O O22 1.0 0.49863259 0.49999721 0.25375768 1.0000\n O O23 1.0 0.49863004 0.49999303999999994 0.74624152 1.0000\n O O24 1.0 0.99246109 0.28154456 3.46e-06 1.0000\n O O25 1.0 0.99926677 0.24520501999999994 0.50000459 1.0000\n O O26 1.0 0.9924692399999999 0.71849492 0.99999973 1.0000\n O O27 1.0 0.9993409799999999 0.75479898 0.49999242 1.0000\n O O28 1.0 0.50422273 0.26217364 0.9999967699999999 1.0000\n O O29 1.0 0.4994847600000001 0.25144762 0.50000243 1.0000\n O O30 1.0 0.50423287 0.73781992 2.25e-06 1.0000\n O O31 1.0 0.4995233 0.74854786 0.49999867000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsHfMg30O31Ts\n_chemical_formula_sum \"Cs1 Hf1 Mg30 O31 Ts1\"\n_cell_length_a 8.66402699\n_cell_length_b 8.77212617\n_cell_length_c 8.770686989999998\n_cell_angle_alpha 89.9996359\n_cell_angle_beta 89.99991935999999\n_cell_angle_gamma 90.00112454\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.05225799 3.094e-05 0.99998823 1.0000\n Hf Hf1 1.0 0.9972835099999999 9.080000000000001e-06 0.49998766999999994 1.0000\n Mg Mg1 1.0 0.9939879999999999 0.50001857 6.6e-07 1.0000\n Mg Mg2 1.0 0.99822018 0.5000157 0.49999853 1.0000\n Mg Mg3 1.0 0.4910885300000001 2.300000000000001e-06 0.9999983799999999 1.0000\n Mg Mg4 1.0 0.51087017 0.99999954 0.50000257 1.0000\n Mg Mg5 1.0 0.50565313 0.49999840999999995 0.9999991300000001 1.0000\n Mg Mg6 1.0 0.50084252 0.49999881 0.49999853 1.0000\n Mg Mg7 1.0 0.9959114599999999 0.26218906 0.24541696 1.0000\n Mg Mg8 1.0 0.99591193 0.26219542 0.75457649 1.0000\n Mg Mg9 1.0 0.9959327 0.73785486 0.24541828 1.0000\n Mg Mg10 1.0 0.9959268700000001 0.7378479499999997 0.75457378 1.0000\n Mg Mg11 1.0 0.50236237 0.25296571 0.24887079 1.0000\n Mg Mg12 1.0 0.50236387 0.25295916 0.75112848 1.0000\n Mg Mg13 1.0 0.50237633 0.7470284 0.24887109000000002 1.0000\n Mg Mg14 1.0 0.50237695 0.74702976 0.75112761 1.0000\n Mg Mg15 1.0 0.27393331 0.9999848399999999 0.25830501 1.0000\n Mg Mg16 1.0 0.27393026 0.99997026 0.7416841 1.0000\n Mg Mg17 1.0 0.25084335 0.5000039799999999 0.25159998 1.0000\n Mg Mg18 1.0 0.2508422 0.49999938 0.74840128 1.0000\n Mg Mg19 1.0 0.74204631 1.94e-06 0.23994233 1.0000\n Mg Mg20 1.0 0.74205755 2.8400000000000003e-06 0.7600962 1.0000\n Mg Mg21 1.0 0.74687375 0.50000904 0.24839905 1.0000\n Mg Mg22 1.0 0.74687182 0.50000695 0.7516017299999999 1.0000\n Mg Mg23 1.0 0.26261184 0.26682367 6.699999999999999e-06 1.0000\n Mg Mg24 1.0 0.25566069 0.25893813999999993 0.50000205 1.0000\n Mg Mg25 1.0 0.2626194 0.73317404 0.99999746 1.0000\n Mg Mg26 1.0 0.255686 0.7410568799999999 0.49999600999999994 1.0000\n Mg Mg27 1.0 0.74732697 0.25240278 3.26e-06 1.0000\n Mg Mg28 1.0 0.74324715 0.25664153999999995 0.50000198 1.0000\n Mg Mg29 1.0 0.74733235 0.74762008 3.38e-06 1.0000\n Mg Mg30 1.0 0.74326973 0.74336296 0.50000011 1.0000\n O O1 1.0 0.24523625 0.9999306199999999 0.49999734999999995 1.0000\n O O2 1.0 0.25499183 0.49999495 0.9999962100000002 1.0000\n O O3 1.0 0.24863881000000002 0.49998876999999997 0.50000487 1.0000\n O O4 1.0 0.72373743 0.9999989599999999 6.05e-06 1.0000\n O O5 1.0 0.75188309 7.595999999999998e-05 0.49999265 1.0000\n O O6 1.0 0.74522716 0.5000093 1.3e-07 1.0000\n O O7 1.0 0.75023114 0.50000884 0.50000059 1.0000\n O O8 1.0 0.24677728000000002 0.24963336999999997 0.25206465 1.0000\n O O9 1.0 0.24676529 0.24960334 0.74795436 1.0000\n O O10 1.0 0.24680376000000004 0.75036564 0.25203366 1.0000\n O O11 1.0 0.24679743 0.7503632499999997 0.74795334 1.0000\n O O12 1.0 0.74932961 0.25251687 0.25122722 1.0000\n O O13 1.0 0.74933651 0.25251505 0.74877615 1.0000\n O O14 1.0 0.74932651 0.74748538 0.25124708 1.0000\n O O15 1.0 0.74932684 0.7474834699999997 0.74875384 1.0000\n O O16 1.0 0.97795854 0.9999274 0.27500848 1.0000\n O O17 1.0 0.9779526800000001 0.99991178 0.72498128 1.0000\n O O18 1.0 0.9994053399999999 0.50001298 0.25897169 1.0000\n O O19 1.0 0.9994074099999999 0.50001057 0.74102765 1.0000\n O O20 1.0 0.50704064 0.99999489 0.26519531 1.0000\n O O21 1.0 0.50704288 2.7799999999999996e-06 0.73481011 1.0000\n O O22 1.0 0.49863259 0.49999721 0.25375768 1.0000\n O O23 1.0 0.49863004 0.49999303999999994 0.74624152 1.0000\n O O24 1.0 0.99246109 0.28154456 3.46e-06 1.0000\n O O25 1.0 0.99926677 0.24520501999999994 0.50000459 1.0000\n O O26 1.0 0.9924692399999999 0.71849492 0.99999973 1.0000\n O O27 1.0 0.9993409799999999 0.75479898 0.49999242 1.0000\n O O28 1.0 0.50422273 0.26217364 0.9999967699999999 1.0000\n O O29 1.0 0.4994847600000001 0.25144762 0.50000243 1.0000\n O O30 1.0 0.50423287 0.73781992 2.25e-06 1.0000\n O O31 1.0 0.4995233 0.74854786 0.49999867000000003 1.0000\n Ts Ts1 1.0 0.94463861248 0.7398580081599999 0.2466306704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "718fe41e-df5b-4fc4-82d5-9e8e5da2178c", "mp_id": "mp-1201281", "action_prompt": "Insert a Ca atom in the line between atoms at indices 38 and 31, and the inserted atom must be 2.45 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28Ca\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28 Ca1\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n Ca Ca1 1.0 0.511389773 0.669519349 0.621602545 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d7df1b4-59be-4eec-8924-9ef6e50a3505", "mp_id": "mp-754915", "action_prompt": "Insert a Ag atom in the line between atoms at indices 6 and 3, and the inserted atom must be 2.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Fe2O6\n_chemical_formula_sum \"Na2 Fe2 O6\"\n_cell_length_a 5.0819733\n_cell_length_b 5.081823\n_cell_length_c 6.02608011\n_cell_angle_alpha 65.06173316\n_cell_angle_beta 89.99959398000001\n_cell_angle_gamma 59.99876032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.639198 0.721605 0.91759 1.0000\n Na Na2 1.0 0.360788 0.278419 0.082389 1.0000\n Fe Fe1 1.0 0.8363479999999999 0.32729000000000025 0.509074 1.0000\n Fe Fe2 1.0 0.16365000000000005 0.672712 0.490918 1.0000\n O O1 1.0 0.4392520000000003 0.739 0.29849899999999996 1.0000\n O O2 1.0 0.17825399999999997 0.8592450000000001 0.7015119999999999 1.0000\n O O3 1.0 0.9625030000000001 0.476745 0.7015069999999999 1.0000\n O O4 1.0 0.03750300000000001 0.523244 0.298503 1.0000\n O O5 1.0 0.821749 0.14074500000000004 0.298497 1.0000\n O O6 1.0 0.560752 0.26099400000000006 0.7015119999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Fe2O6Ag\n_chemical_formula_sum \"Na2 Fe2 O6 Ag1\"\n_cell_length_a 5.0819733\n_cell_length_b 5.081823\n_cell_length_c 6.02608011\n_cell_angle_alpha 65.06173316\n_cell_angle_beta 89.99959398000001\n_cell_angle_gamma 59.99876032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.639198 0.721605 0.91759 1.0000\n Na Na2 1.0 0.360788 0.278419 0.082389 1.0000\n Fe Fe1 1.0 0.8363479999999999 0.32729000000000025 0.509074 1.0000\n Fe Fe2 1.0 0.16365000000000005 0.672712 0.490918 1.0000\n O O1 1.0 0.4392520000000003 0.739 0.29849899999999996 1.0000\n O O2 1.0 0.17825399999999997 0.8592450000000001 0.7015119999999999 1.0000\n O O3 1.0 0.9625030000000001 0.476745 0.7015069999999999 1.0000\n O O4 1.0 0.03750300000000001 0.523244 0.298503 1.0000\n O O5 1.0 0.821749 0.14074500000000004 0.298497 1.0000\n O O6 1.0 0.560752 0.26099400000000006 0.7015119999999999 1.0000\n Ag Ag1 1.0 0.43845543200000014 0.6052993520000001 0.563360616 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c733efc5-1d17-4fbc-bc61-06ca80c60c97", "mp_id": "mp-1193985", "action_prompt": "Insert a Hs atom in the line between atoms at indices 15 and 3, and the inserted atom must be 3.06 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Co21B6\n_chemical_formula_sum \"Ta2 Co21 B6\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Co21B6Hs\n_chemical_formula_sum \"Ta2 Co21 B6 Hs1\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n Hs Hs1 1.0 0.28672923000000006 0.46756137000000014 0.06981231 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b750229-f858-4217-b1c0-baba928ab84e", "mp_id": "mp-1042619", "action_prompt": "Insert a Bi atom in the line between atoms at indices 1 and 16, and the inserted atom must be 1.15 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu3Sn4O12\n_chemical_formula_sum \"Mg1 Cu3 Sn4 O12\"\n_cell_length_a 6.68046281\n_cell_length_b 6.68046281\n_cell_length_c 6.68046281\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.5 0.0 0.0 1.0000\n Sn Sn3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.30553400000000014 0.137229 0.831695 1.0000\n O O2 1.0 0.6944660000000001 0.8627710000000002 0.168305 1.0000\n O O3 1.0 0.6944660000000001 0.5261600000000001 0.831695 1.0000\n O O4 1.0 0.47384000000000004 0.168305 0.305534 1.0000\n O O5 1.0 0.168305 0.305534 0.47384 1.0000\n O O6 1.0 0.8316950000000003 0.305534 0.137229 1.0000\n O O7 1.0 0.8627710000000002 0.168305 0.694466 1.0000\n O O8 1.0 0.8316950000000003 0.6944660000000001 0.52616 1.0000\n O O9 1.0 0.3055340000000001 0.47384000000000004 0.168305 1.0000\n O O10 1.0 0.5261600000000001 0.831695 0.694466 1.0000\n O O11 1.0 0.168305 0.6944660000000001 0.862771 1.0000\n O O12 1.0 0.13722899999999996 0.8316949999999999 0.305534 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu3Sn4O12Bi\n_chemical_formula_sum \"Mg1 Cu3 Sn4 O12 Bi1\"\n_cell_length_a 6.68046281\n_cell_length_b 6.68046281\n_cell_length_c 6.68046281\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.5 0.0 0.0 1.0000\n Sn Sn3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.30553400000000014 0.137229 0.831695 1.0000\n O O2 1.0 0.6944660000000001 0.8627710000000002 0.168305 1.0000\n O O3 1.0 0.6944660000000001 0.5261600000000001 0.831695 1.0000\n O O4 1.0 0.47384000000000004 0.168305 0.305534 1.0000\n O O5 1.0 0.168305 0.305534 0.47384 1.0000\n O O6 1.0 0.8316950000000003 0.305534 0.137229 1.0000\n O O7 1.0 0.8627710000000002 0.168305 0.694466 1.0000\n O O8 1.0 0.8316950000000003 0.6944660000000001 0.52616 1.0000\n O O9 1.0 0.3055340000000001 0.47384000000000004 0.168305 1.0000\n O O10 1.0 0.5261600000000001 0.831695 0.694466 1.0000\n O O11 1.0 0.168305 0.6944660000000001 0.862771 1.0000\n O O12 1.0 0.13722899999999996 0.8316949999999999 0.305534 1.0000\n Bi Bi1 1.0 0.45255029599999996 0.11561696000000002 0.41906642 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd5ebda4-c93d-4dc5-a6f4-c94ae456b6bd", "mp_id": "mp-1226835", "action_prompt": "Insert a Rg atom in the line between atoms at indices 3 and 11, and the inserted atom must be 1.41 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Al6Ru2\n_chemical_formula_sum \"Ce4 Al6 Ru2\"\n_cell_length_a 5.57111515\n_cell_length_b 5.57111515\n_cell_length_c 8.774832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998989000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.333333 0.666667 0.938112 1.0000\n Ce Ce2 1.0 0.666667 0.333333 0.061888 1.0000\n Ce Ce3 1.0 0.666667 0.333333 0.438112 1.0000\n Ce Ce4 1.0 0.333333 0.666667 0.561888 1.0000\n Al Al1 1.0 0.837404 0.162596 0.75 1.0000\n Al Al2 1.0 0.837404 0.6748080000000001 0.75 1.0000\n Al Al3 1.0 0.325192 0.162596 0.75 1.0000\n Al Al4 1.0 0.16259599999999994 0.8374040000000001 0.25 1.0000\n Al Al5 1.0 0.162596 0.325192 0.25 1.0000\n Al Al6 1.0 0.6748080000000001 0.8374040000000001 0.25 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Al6Ru2Rg\n_chemical_formula_sum \"Ce4 Al6 Ru2 Rg1\"\n_cell_length_a 5.57111515\n_cell_length_b 5.57111515\n_cell_length_c 8.774832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998989000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.333333 0.666667 0.938112 1.0000\n Ce Ce2 1.0 0.666667 0.333333 0.061888 1.0000\n Ce Ce3 1.0 0.666667 0.333333 0.438112 1.0000\n Ce Ce4 1.0 0.333333 0.666667 0.561888 1.0000\n Al Al1 1.0 0.837404 0.162596 0.75 1.0000\n Al Al2 1.0 0.837404 0.6748080000000001 0.75 1.0000\n Al Al3 1.0 0.325192 0.162596 0.75 1.0000\n Al Al4 1.0 0.16259599999999994 0.8374040000000001 0.25 1.0000\n Al Al5 1.0 0.162596 0.325192 0.25 1.0000\n Al Al6 1.0 0.6748080000000001 0.8374040000000001 0.25 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rg Rg1 1.0 0.189666477 0.37933352300000006 0.5352142719999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d47db999-1952-4b9d-838d-1c7f156d42c9", "mp_id": "mp-7152", "action_prompt": "Insert a Pm atom in the line between atoms at indices 8 and 0, and the inserted atom must be 3.16 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6Pm\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6 Pm1\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n Pm Pm1 1.0 0.340972651 0.5549453019999999 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ecf73a3-ee67-4825-b867-da9aa11401b1", "mp_id": "mp-768946", "action_prompt": "Insert a C atom in the line between atoms at indices 9 and 13, and the inserted atom must be 3.95 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16\n_chemical_formula_sum \"Li8 Cr6 Co2 O16\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16C\n_chemical_formula_sum \"Li8 Cr6 Co2 O16 C1\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n C C1 1.0 0.7497252200000002 0.36510990999999987 0.51143511 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0548906d-f26d-4d76-a148-6cb1688f676a", "mp_id": "mp-1180605", "action_prompt": "Insert a Zn atom in the line between atoms at indices 7 and 9, and the inserted atom must be 2.97 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Al2S4O38\n_chemical_formula_sum \"Na2 Al2 S4 O38\"\n_cell_length_a 11.55504909\n_cell_length_b 11.55504909\n_cell_length_c 8.29750683\n_cell_angle_alpha 87.88790446000002\n_cell_angle_beta 87.88790446000002\n_cell_angle_gamma 44.456240189999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.0 8.574216470422912e-19 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 8.574216470422912e-19 0.4999999999999999 1.0000\n S S1 1.0 0.11785300000000001 0.628557 0.525006 1.0000\n S S2 1.0 0.3714430000000003 0.8821469999999997 0.9749940000000001 1.0000\n S S3 1.0 0.882147 0.371443 0.474994 1.0000\n S S4 1.0 0.6285570000000003 0.11785299999999996 0.025006 1.0000\n O O1 1.0 0.2632470000000003 0.46094599999999986 0.59228 1.0000\n O O2 1.0 0.539054 0.736753 0.90772 1.0000\n O O3 1.0 0.736753 0.539054 0.40772 1.0000\n O O4 1.0 0.4609460000000001 0.263247 0.09228 1.0000\n O O5 1.0 0.09703600000000003 0.754202 0.606253 1.0000\n O O6 1.0 0.24579800000000004 0.902964 0.893747 1.0000\n O O7 1.0 0.902964 0.24579799999999996 0.393747 1.0000\n O O8 1.0 0.7542019999999999 0.097036 0.106253 1.0000\n O O9 1.0 0.9724780000000002 0.65508 0.554933 1.0000\n O O10 1.0 0.34491999999999995 0.027521999999999984 0.945067 1.0000\n O O11 1.0 0.027522000000000123 0.34491999999999984 0.445067 1.0000\n O O12 1.0 0.65508 0.972478 0.054933 1.0000\n O O13 1.0 0.13971000000000025 0.6343639999999997 0.347634 1.0000\n O O14 1.0 0.3656360000000001 0.86029 0.152366 1.0000\n O O15 1.0 0.8602900000000001 0.365636 0.652366 1.0000\n O O16 1.0 0.6343640000000001 0.13970999999999992 0.847634 1.0000\n O O17 1.0 0.08612600000000015 0.45607099999999984 0.196 1.0000\n O O18 1.0 0.5439290000000004 0.9138739999999996 0.304 1.0000\n O O19 1.0 0.913874 0.543929 0.804 1.0000\n O O20 1.0 0.4560710000000001 0.086126 0.696 1.0000\n O O21 1.0 0.0019599999999999865 0.7177 0.96361 1.0000\n O O22 1.0 0.28229999999999994 0.99804 0.53639 1.0000\n O O23 1.0 0.99804 0.2823 0.03639 1.0000\n O O24 1.0 0.7177 0.00196 0.46361 1.0000\n O O25 1.0 0.20326800000000012 0.372164 0.914413 1.0000\n O O26 1.0 0.627836 0.796732 0.585587 1.0000\n O O27 1.0 0.7967320000000004 0.6278359999999996 0.085587 1.0000\n O O28 1.0 0.3721640000000002 0.20326799999999992 0.414413 1.0000\n O O29 1.0 0.14439200000000027 0.8556079999999997 0.25 1.0000\n O O30 1.0 0.855608 0.144392 0.75 1.0000\n O O31 1.0 0.11108500000000027 0.7148379999999996 0.961751 1.0000\n O O32 1.0 0.285162 0.888915 0.538249 1.0000\n O O33 1.0 0.8889150000000001 0.285162 0.038249 1.0000\n O O34 1.0 0.7148380000000001 0.11108499999999996 0.461751 1.0000\n O O35 1.0 0.445092 0.524993 0.047317 1.0000\n O O36 1.0 0.47500699999999996 0.554908 0.452683 1.0000\n O O37 1.0 0.554908 0.475007 0.952683 1.0000\n O O38 1.0 0.5249929999999999 0.445092 0.547317 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Al2S4O38Zn\n_chemical_formula_sum \"Na2 Al2 S4 O38 Zn1\"\n_cell_length_a 11.55504909\n_cell_length_b 11.55504909\n_cell_length_c 8.29750683\n_cell_angle_alpha 87.88790446000002\n_cell_angle_beta 87.88790446000002\n_cell_angle_gamma 44.456240189999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.0 8.574216470422912e-19 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 8.574216470422912e-19 0.4999999999999999 1.0000\n S S1 1.0 0.11785300000000001 0.628557 0.525006 1.0000\n S S2 1.0 0.3714430000000003 0.8821469999999997 0.9749940000000001 1.0000\n S S3 1.0 0.882147 0.371443 0.474994 1.0000\n S S4 1.0 0.6285570000000003 0.11785299999999996 0.025006 1.0000\n O O1 1.0 0.2632470000000003 0.46094599999999986 0.59228 1.0000\n O O2 1.0 0.539054 0.736753 0.90772 1.0000\n O O3 1.0 0.736753 0.539054 0.40772 1.0000\n O O4 1.0 0.4609460000000001 0.263247 0.09228 1.0000\n O O5 1.0 0.09703600000000003 0.754202 0.606253 1.0000\n O O6 1.0 0.24579800000000004 0.902964 0.893747 1.0000\n O O7 1.0 0.902964 0.24579799999999996 0.393747 1.0000\n O O8 1.0 0.7542019999999999 0.097036 0.106253 1.0000\n O O9 1.0 0.9724780000000002 0.65508 0.554933 1.0000\n O O10 1.0 0.34491999999999995 0.027521999999999984 0.945067 1.0000\n O O11 1.0 0.027522000000000123 0.34491999999999984 0.445067 1.0000\n O O12 1.0 0.65508 0.972478 0.054933 1.0000\n O O13 1.0 0.13971000000000025 0.6343639999999997 0.347634 1.0000\n O O14 1.0 0.3656360000000001 0.86029 0.152366 1.0000\n O O15 1.0 0.8602900000000001 0.365636 0.652366 1.0000\n O O16 1.0 0.6343640000000001 0.13970999999999992 0.847634 1.0000\n O O17 1.0 0.08612600000000015 0.45607099999999984 0.196 1.0000\n O O18 1.0 0.5439290000000004 0.9138739999999996 0.304 1.0000\n O O19 1.0 0.913874 0.543929 0.804 1.0000\n O O20 1.0 0.4560710000000001 0.086126 0.696 1.0000\n O O21 1.0 0.0019599999999999865 0.7177 0.96361 1.0000\n O O22 1.0 0.28229999999999994 0.99804 0.53639 1.0000\n O O23 1.0 0.99804 0.2823 0.03639 1.0000\n O O24 1.0 0.7177 0.00196 0.46361 1.0000\n O O25 1.0 0.20326800000000012 0.372164 0.914413 1.0000\n O O26 1.0 0.627836 0.796732 0.585587 1.0000\n O O27 1.0 0.7967320000000004 0.6278359999999996 0.085587 1.0000\n O O28 1.0 0.3721640000000002 0.20326799999999992 0.414413 1.0000\n O O29 1.0 0.14439200000000027 0.8556079999999997 0.25 1.0000\n O O30 1.0 0.855608 0.144392 0.75 1.0000\n O O31 1.0 0.11108500000000027 0.7148379999999996 0.961751 1.0000\n O O32 1.0 0.285162 0.888915 0.538249 1.0000\n O O33 1.0 0.8889150000000001 0.285162 0.038249 1.0000\n O O34 1.0 0.7148380000000001 0.11108499999999996 0.461751 1.0000\n O O35 1.0 0.445092 0.524993 0.047317 1.0000\n O O36 1.0 0.47500699999999996 0.554908 0.452683 1.0000\n O O37 1.0 0.554908 0.475007 0.952683 1.0000\n O O38 1.0 0.5249929999999999 0.445092 0.547317 1.0000\n Zn Zn1 1.0 0.601795603 0.3029041 0.288937486 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed480d30-134a-4650-963d-40210cce125a", "mp_id": "mp-754936", "action_prompt": "Insert a Cr atom in the line between atoms at indices 8 and 0, and the inserted atom must be 1.06 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al2O6\n_chemical_formula_sum \"Dy2 Al2 O6\"\n_cell_length_a 5.23705629\n_cell_length_b 5.23705629\n_cell_length_c 5.23705661\n_cell_angle_alpha 60.91956114\n_cell_angle_beta 60.91956114\n_cell_angle_gamma 60.91956644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy2 1.0 0.7499999999999997 0.7500000000000003 0.7500000000000003 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.3256009999999999 0.17439899999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7499999999999999 0.325601 0.174399 1.0000\n O O3 1.0 0.825601 0.24999999999999997 0.674399 1.0000\n O O4 1.0 0.1743989999999998 0.7500000000000003 0.32560100000000014 1.0000\n O O5 1.0 0.25000000000000006 0.674399 0.825601 1.0000\n O O6 1.0 0.6743989999999999 0.825601 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al2O6Cr\n_chemical_formula_sum \"Dy2 Al2 O6 Cr1\"\n_cell_length_a 5.23705629\n_cell_length_b 5.23705629\n_cell_length_c 5.23705661\n_cell_angle_alpha 60.91956114\n_cell_angle_beta 60.91956114\n_cell_angle_gamma 60.91956644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy2 1.0 0.7499999999999997 0.7500000000000003 0.7500000000000003 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.3256009999999999 0.17439899999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7499999999999999 0.325601 0.174399 1.0000\n O O3 1.0 0.825601 0.24999999999999997 0.674399 1.0000\n O O4 1.0 0.1743989999999998 0.7500000000000003 0.32560100000000014 1.0000\n O O5 1.0 0.25000000000000006 0.674399 0.825601 1.0000\n O O6 1.0 0.6743989999999999 0.825601 0.25 1.0000\n Cr Cr1 1.0 0.25000000000000006 0.5755140329999998 0.6914859670000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5386d56e-724d-4aca-bc9b-9ea0d0671bde", "mp_id": "mp-1200529", "action_prompt": "Insert a Md atom in the line between atoms at indices 10 and 27, and the inserted atom must be 2.79 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu4As4Pb4O20\n_chemical_formula_sum \"Cu4 As4 Pb4 O20\"\n_cell_length_a 6.049413\n_cell_length_b 8.473073\n_cell_length_c 8.958571\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.747159 0.742267 0.9950480000000002 1.0000\n Cu Cu2 1.0 0.247159 0.757733 0.004952000000000001 1.0000\n Cu Cu3 1.0 0.252841 0.242267 0.504952 1.0000\n Cu Cu4 1.0 0.7528410000000001 0.257733 0.495048 1.0000\n As As1 1.0 0.988333 0.63179 0.29436300000000004 1.0000\n As As2 1.0 0.488333 0.86821 0.7056370000000001 1.0000\n As As3 1.0 0.011667 0.13179 0.20563700000000001 1.0000\n As As4 1.0 0.5116670000000001 0.36821 0.794363 1.0000\n Pb Pb1 1.0 0.039007 0.624659 0.663137 1.0000\n Pb Pb2 1.0 0.539007 0.875341 0.336863 1.0000\n Pb Pb3 1.0 0.960993 0.12465900000000002 0.836863 1.0000\n Pb Pb4 1.0 0.460993 0.375341 0.163137 1.0000\n O O1 1.0 0.005247 0.647402 0.9373730000000001 1.0000\n O O2 1.0 0.505247 0.852598 0.062627 1.0000\n O O3 1.0 0.9947530000000001 0.14740200000000003 0.562627 1.0000\n O O4 1.0 0.494753 0.352598 0.437373 1.0000\n O O5 1.0 0.738797 0.8490530000000001 0.805722 1.0000\n O O6 1.0 0.23879700000000006 0.650947 0.19427800000000006 1.0000\n O O7 1.0 0.261203 0.349053 0.694278 1.0000\n O O8 1.0 0.761203 0.15094700000000003 0.305722 1.0000\n O O9 1.0 0.25189 0.871708 0.820529 1.0000\n O O10 1.0 0.75189 0.628292 0.179471 1.0000\n O O11 1.0 0.74811 0.371708 0.679471 1.0000\n O O12 1.0 0.24811000000000002 0.128292 0.32052900000000006 1.0000\n O O13 1.0 0.010286 0.46339600000000014 0.397006 1.0000\n O O14 1.0 0.510286 0.036604 0.6029940000000003 1.0000\n O O15 1.0 0.9897140000000001 0.9633960000000001 0.102994 1.0000\n O O16 1.0 0.489714 0.536604 0.8970060000000001 1.0000\n O O17 1.0 0.945531 0.788259 0.4132 1.0000\n O O18 1.0 0.44553100000000007 0.711741 0.5868 1.0000\n O O19 1.0 0.054469 0.288259 0.08680000000000002 1.0000\n O O20 1.0 0.554469 0.211741 0.9131999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu4As4Pb4O20Md\n_chemical_formula_sum \"Cu4 As4 Pb4 O20 Md1\"\n_cell_length_a 6.049413\n_cell_length_b 8.473073\n_cell_length_c 8.958571\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.747159 0.742267 0.9950480000000002 1.0000\n Cu Cu2 1.0 0.247159 0.757733 0.004952000000000001 1.0000\n Cu Cu3 1.0 0.252841 0.242267 0.504952 1.0000\n Cu Cu4 1.0 0.7528410000000001 0.257733 0.495048 1.0000\n As As1 1.0 0.988333 0.63179 0.29436300000000004 1.0000\n As As2 1.0 0.488333 0.86821 0.7056370000000001 1.0000\n As As3 1.0 0.011667 0.13179 0.20563700000000001 1.0000\n As As4 1.0 0.5116670000000001 0.36821 0.794363 1.0000\n Pb Pb1 1.0 0.039007 0.624659 0.663137 1.0000\n Pb Pb2 1.0 0.539007 0.875341 0.336863 1.0000\n Pb Pb3 1.0 0.960993 0.12465900000000002 0.836863 1.0000\n Pb Pb4 1.0 0.460993 0.375341 0.163137 1.0000\n O O1 1.0 0.005247 0.647402 0.9373730000000001 1.0000\n O O2 1.0 0.505247 0.852598 0.062627 1.0000\n O O3 1.0 0.9947530000000001 0.14740200000000003 0.562627 1.0000\n O O4 1.0 0.494753 0.352598 0.437373 1.0000\n O O5 1.0 0.738797 0.8490530000000001 0.805722 1.0000\n O O6 1.0 0.23879700000000006 0.650947 0.19427800000000006 1.0000\n O O7 1.0 0.261203 0.349053 0.694278 1.0000\n O O8 1.0 0.761203 0.15094700000000003 0.305722 1.0000\n O O9 1.0 0.25189 0.871708 0.820529 1.0000\n O O10 1.0 0.75189 0.628292 0.179471 1.0000\n O O11 1.0 0.74811 0.371708 0.679471 1.0000\n O O12 1.0 0.24811000000000002 0.128292 0.32052900000000006 1.0000\n O O13 1.0 0.010286 0.46339600000000014 0.397006 1.0000\n O O14 1.0 0.510286 0.036604 0.6029940000000003 1.0000\n O O15 1.0 0.9897140000000001 0.9633960000000001 0.102994 1.0000\n O O16 1.0 0.489714 0.536604 0.8970060000000001 1.0000\n O O17 1.0 0.945531 0.788259 0.4132 1.0000\n O O18 1.0 0.44553100000000007 0.711741 0.5868 1.0000\n O O19 1.0 0.054469 0.288259 0.08680000000000002 1.0000\n O O20 1.0 0.554469 0.211741 0.9131999999999999 1.0000\n Md Md1 1.0 0.6716276940000001 0.37759323000000006 0.873790802 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "baf30da8-350c-40b2-90d0-11df344bf566", "mp_id": "mp-542449", "action_prompt": "Insert a Hs atom in the line between atoms at indices 4 and 12, and the inserted atom must be 4.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc5Cl8\n_chemical_formula_sum \"Sc5 Cl8\"\n_cell_length_a 3.56970842\n_cell_length_b 9.51391888\n_cell_length_c 9.733746090000002\n_cell_angle_alpha 88.02303824\n_cell_angle_beta 79.45927861\n_cell_angle_gamma 79.14940743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.5128736300000002 0.32198975 0.6537121699999999 1.0000\n Sc Sc3 1.0 0.48712637000000025 0.67801025 0.34628782999999996 1.0000\n Sc Sc4 1.0 0.11757837999999997 0.38827324 0.37659508 1.0000\n Sc Sc5 1.0 0.8824216199999999 0.61172676 0.62340492 1.0000\n Cl Cl1 1.0 0.6915938400000002 0.18923095 0.42865789 1.0000\n Cl Cl2 1.0 0.3084061600000001 0.81076905 0.57134211 1.0000\n Cl Cl3 1.0 0.36724246 0.15240064 0.11289937999999997 1.0000\n Cl Cl4 1.0 0.6327575400000006 0.84759936 0.88710062 1.0000\n Cl Cl5 1.0 0.67154141 0.46567651000000004 0.19006782999999997 1.0000\n Cl Cl6 1.0 0.32845859000000005 0.53432349 0.80993217 1.0000\n Cl Cl7 1.0 0.97480291 0.83195406 0.21641084999999996 1.0000\n Cl Cl8 1.0 0.025197090000000064 0.16804594 0.7835891499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc5Cl8Hs\n_chemical_formula_sum \"Sc5 Cl8 Hs1\"\n_cell_length_a 3.56970842\n_cell_length_b 9.51391888\n_cell_length_c 9.733746090000002\n_cell_angle_alpha 88.02303824\n_cell_angle_beta 79.45927861\n_cell_angle_gamma 79.14940743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.5128736300000002 0.32198975 0.6537121699999999 1.0000\n Sc Sc3 1.0 0.48712637000000025 0.67801025 0.34628782999999996 1.0000\n Sc Sc4 1.0 0.11757837999999997 0.38827324 0.37659508 1.0000\n Sc Sc5 1.0 0.8824216199999999 0.61172676 0.62340492 1.0000\n Cl Cl1 1.0 0.6915938400000002 0.18923095 0.42865789 1.0000\n Cl Cl2 1.0 0.3084061600000001 0.81076905 0.57134211 1.0000\n Cl Cl3 1.0 0.36724246 0.15240064 0.11289937999999997 1.0000\n Cl Cl4 1.0 0.6327575400000006 0.84759936 0.88710062 1.0000\n Cl Cl5 1.0 0.67154141 0.46567651000000004 0.19006782999999997 1.0000\n Cl Cl6 1.0 0.32845859000000005 0.53432349 0.80993217 1.0000\n Cl Cl7 1.0 0.97480291 0.83195406 0.21641084999999996 1.0000\n Cl Cl8 1.0 0.025197090000000064 0.16804594 0.7835891499999998 1.0000\n Hs Hs1 1.0 0.26950608105 0.2944949737 0.7379366444499998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5efb20fd-2305-408e-bada-98fe0302c168", "mp_id": "mp-22106", "action_prompt": "Insert a C atom in the line between atoms at indices 12 and 15, and the inserted atom must be 3.11 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Ni4O12\n_chemical_formula_sum \"Nd4 Ni4 O12\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Ni4O12C\n_chemical_formula_sum \"Nd4 Ni4 O12 C1\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n C C1 1.0 0.55112069632 0.44913943704 0.2297924300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a86c1b43-2936-4e49-93fb-2ffaf34ee984", "mp_id": "mp-759390", "action_prompt": "Insert a Nh atom in the line between atoms at indices 57 and 5, and the inserted atom must be 5.78 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi8P12O48\n_chemical_formula_sum \"Li12 Bi8 P12 O48\"\n_cell_length_a 9.449902\n_cell_length_b 8.813636\n_cell_length_c 12.85301105\n_cell_angle_alpha 81.95434423\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.184083 0.7202560000000001 0.94291 1.0000\n Li Li2 1.0 0.609704 0.5000000000000002 0.7499999999999998 1.0000\n Li Li3 1.0 0.184083 0.279744 0.55709 1.0000\n Li Li4 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 1.259665165006992e-17 0.4999999999999999 1.0000\n Li Li6 1.0 0.815917 0.720256 0.44291 1.0000\n Li Li7 1.0 0.888368 5.038660660027968e-17 0.7499999999999998 1.0000\n Li Li8 1.0 0.390296 0.49999999999999994 0.25 1.0000\n Li Li9 1.0 0.111632 0.0 0.25 1.0000\n Li Li10 1.0 0.0 0.0 0.0 1.0000\n Li Li11 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li12 1.0 0.815917 0.279744 0.05709 1.0000\n Bi Bi1 1.0 0.504943 0.809376 0.838936 1.0000\n Bi Bi2 1.0 0.002664 0.685962 0.659994 1.0000\n Bi Bi3 1.0 0.002664 0.31403799999999993 0.840006 1.0000\n Bi Bi4 1.0 0.504943 0.19062400000000002 0.661064 1.0000\n Bi Bi5 1.0 0.997336 0.685962 0.159994 1.0000\n Bi Bi6 1.0 0.997336 0.314038 0.340006 1.0000\n Bi Bi7 1.0 0.4950570000000001 0.809376 0.338936 1.0000\n Bi Bi8 1.0 0.4950570000000001 0.19062400000000007 0.16106399999999996 1.0000\n P P1 1.0 0.331275 0.5000000000000002 0.7499999999999998 1.0000\n P P2 1.0 0.835579 0.677581 0.9175019999999999 1.0000\n P P3 1.0 0.6615050000000002 0.8143300000000001 0.590145 1.0000\n P P4 1.0 0.161663 5.038660660027968e-17 0.7499999999999998 1.0000\n P P5 1.0 0.16442100000000004 0.677581 0.417502 1.0000\n P P6 1.0 0.6615050000000002 0.18567000000000008 0.9098549999999996 1.0000\n P P7 1.0 0.835579 0.322419 0.582498 1.0000\n P P8 1.0 0.338495 0.81433 0.090145 1.0000\n P P9 1.0 0.338495 0.18567 0.409855 1.0000\n P P10 1.0 0.16442100000000004 0.322419 0.082498 1.0000\n P P11 1.0 0.668725 0.49999999999999994 0.25 1.0000\n P P12 1.0 0.838337 0.0 0.25 1.0000\n O O1 1.0 0.24778400000000003 0.8738300000000003 0.815827 1.0000\n O O2 1.0 0.595642 0.029537000000000046 0.9011089999999998 1.0000\n O O3 1.0 0.05858800000000001 0.9345120000000002 0.669671 1.0000\n O O4 1.0 0.432895 0.559622 0.833588 1.0000\n O O5 1.0 0.24147000000000002 0.370494 0.80821 1.0000\n O O6 1.0 0.671943 0.6790970000000001 0.9367789999999999 1.0000\n O O7 1.0 0.919015 0.763834 0.998033 1.0000\n O O8 1.0 0.24147000000000002 0.6295060000000003 0.69179 1.0000\n O O9 1.0 0.05858800000000001 0.06548800000000002 0.830329 1.0000\n O O10 1.0 0.08098500000000003 0.7638340000000003 0.498033 1.0000\n O O11 1.0 0.60519 0.265588 0.004492999999999999 1.0000\n O O12 1.0 0.636721 0.704087 0.69173 1.0000\n O O13 1.0 0.404358 0.02953700000000002 0.401109 1.0000\n O O14 1.0 0.879413 0.507196 0.928901 1.0000\n O O15 1.0 0.8745810000000002 0.7705050000000001 0.81034 1.0000\n O O16 1.0 0.432895 0.44037800000000005 0.6664119999999999 1.0000\n O O17 1.0 0.125419 0.7705050000000001 0.31034 1.0000\n O O18 1.0 0.636721 0.295913 0.80827 1.0000\n O O19 1.0 0.825394 0.834422 0.566613 1.0000\n O O20 1.0 0.60519 0.734412 0.495507 1.0000\n O O21 1.0 0.24778400000000003 0.12617 0.684173 1.0000\n O O22 1.0 0.12058700000000001 0.507196 0.42890099999999987 1.0000\n O O23 1.0 0.328057 0.6790970000000001 0.436779 1.0000\n O O24 1.0 0.825394 0.16557800000000003 0.9333869999999999 1.0000\n O O25 1.0 0.671943 0.32090300000000005 0.5632209999999999 1.0000\n O O26 1.0 0.174606 0.834422 0.066613 1.0000\n O O27 1.0 0.752216 0.87383 0.31582699999999997 1.0000\n O O28 1.0 0.879413 0.492804 0.571099 1.0000\n O O29 1.0 0.174606 0.165578 0.433387 1.0000\n O O30 1.0 0.39481 0.265588 0.504493 1.0000\n O O31 1.0 0.8745810000000002 0.22949499999999998 0.68966 1.0000\n O O32 1.0 0.363279 0.704087 0.19173 1.0000\n O O33 1.0 0.567105 0.559622 0.333588 1.0000\n O O34 1.0 0.125419 0.22949500000000003 0.18965999999999997 1.0000\n O O35 1.0 0.595642 0.970463 0.5988909999999998 1.0000\n O O36 1.0 0.12058700000000001 0.492804 0.071099 1.0000\n O O37 1.0 0.363279 0.295913 0.30827 1.0000\n O O38 1.0 0.39481 0.734412 0.9955069999999999 1.0000\n O O39 1.0 0.919015 0.23616600000000001 0.501967 1.0000\n O O40 1.0 0.9414120000000001 0.9345120000000002 0.16967099999999993 1.0000\n O O41 1.0 0.75853 0.370494 0.30821 1.0000\n O O42 1.0 0.328057 0.320903 0.063221 1.0000\n O O43 1.0 0.08098500000000003 0.23616600000000001 0.001967 1.0000\n O O44 1.0 0.75853 0.6295060000000003 0.19178999999999996 1.0000\n O O45 1.0 0.567105 0.44037800000000016 0.166412 1.0000\n O O46 1.0 0.9414120000000001 0.06548799999999999 0.330329 1.0000\n O O47 1.0 0.404358 0.970463 0.09889099999999998 1.0000\n O O48 1.0 0.752216 0.12617 0.184173 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi8P12O48Nh\n_chemical_formula_sum \"Li12 Bi8 P12 O48 Nh1\"\n_cell_length_a 9.449902\n_cell_length_b 8.813636\n_cell_length_c 12.85301105\n_cell_angle_alpha 81.95434423\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.184083 0.7202560000000001 0.94291 1.0000\n Li Li2 1.0 0.609704 0.5000000000000002 0.7499999999999998 1.0000\n Li Li3 1.0 0.184083 0.279744 0.55709 1.0000\n Li Li4 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 1.259665165006992e-17 0.4999999999999999 1.0000\n Li Li6 1.0 0.815917 0.720256 0.44291 1.0000\n Li Li7 1.0 0.888368 5.038660660027968e-17 0.7499999999999998 1.0000\n Li Li8 1.0 0.390296 0.49999999999999994 0.25 1.0000\n Li Li9 1.0 0.111632 0.0 0.25 1.0000\n Li Li10 1.0 0.0 0.0 0.0 1.0000\n Li Li11 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li12 1.0 0.815917 0.279744 0.05709 1.0000\n Bi Bi1 1.0 0.504943 0.809376 0.838936 1.0000\n Bi Bi2 1.0 0.002664 0.685962 0.659994 1.0000\n Bi Bi3 1.0 0.002664 0.31403799999999993 0.840006 1.0000\n Bi Bi4 1.0 0.504943 0.19062400000000002 0.661064 1.0000\n Bi Bi5 1.0 0.997336 0.685962 0.159994 1.0000\n Bi Bi6 1.0 0.997336 0.314038 0.340006 1.0000\n Bi Bi7 1.0 0.4950570000000001 0.809376 0.338936 1.0000\n Bi Bi8 1.0 0.4950570000000001 0.19062400000000007 0.16106399999999996 1.0000\n P P1 1.0 0.331275 0.5000000000000002 0.7499999999999998 1.0000\n P P2 1.0 0.835579 0.677581 0.9175019999999999 1.0000\n P P3 1.0 0.6615050000000002 0.8143300000000001 0.590145 1.0000\n P P4 1.0 0.161663 5.038660660027968e-17 0.7499999999999998 1.0000\n P P5 1.0 0.16442100000000004 0.677581 0.417502 1.0000\n P P6 1.0 0.6615050000000002 0.18567000000000008 0.9098549999999996 1.0000\n P P7 1.0 0.835579 0.322419 0.582498 1.0000\n P P8 1.0 0.338495 0.81433 0.090145 1.0000\n P P9 1.0 0.338495 0.18567 0.409855 1.0000\n P P10 1.0 0.16442100000000004 0.322419 0.082498 1.0000\n P P11 1.0 0.668725 0.49999999999999994 0.25 1.0000\n P P12 1.0 0.838337 0.0 0.25 1.0000\n O O1 1.0 0.24778400000000003 0.8738300000000003 0.815827 1.0000\n O O2 1.0 0.595642 0.029537000000000046 0.9011089999999998 1.0000\n O O3 1.0 0.05858800000000001 0.9345120000000002 0.669671 1.0000\n O O4 1.0 0.432895 0.559622 0.833588 1.0000\n O O5 1.0 0.24147000000000002 0.370494 0.80821 1.0000\n O O6 1.0 0.671943 0.6790970000000001 0.9367789999999999 1.0000\n O O7 1.0 0.919015 0.763834 0.998033 1.0000\n O O8 1.0 0.24147000000000002 0.6295060000000003 0.69179 1.0000\n O O9 1.0 0.05858800000000001 0.06548800000000002 0.830329 1.0000\n O O10 1.0 0.08098500000000003 0.7638340000000003 0.498033 1.0000\n O O11 1.0 0.60519 0.265588 0.004492999999999999 1.0000\n O O12 1.0 0.636721 0.704087 0.69173 1.0000\n O O13 1.0 0.404358 0.02953700000000002 0.401109 1.0000\n O O14 1.0 0.879413 0.507196 0.928901 1.0000\n O O15 1.0 0.8745810000000002 0.7705050000000001 0.81034 1.0000\n O O16 1.0 0.432895 0.44037800000000005 0.6664119999999999 1.0000\n O O17 1.0 0.125419 0.7705050000000001 0.31034 1.0000\n O O18 1.0 0.636721 0.295913 0.80827 1.0000\n O O19 1.0 0.825394 0.834422 0.566613 1.0000\n O O20 1.0 0.60519 0.734412 0.495507 1.0000\n O O21 1.0 0.24778400000000003 0.12617 0.684173 1.0000\n O O22 1.0 0.12058700000000001 0.507196 0.42890099999999987 1.0000\n O O23 1.0 0.328057 0.6790970000000001 0.436779 1.0000\n O O24 1.0 0.825394 0.16557800000000003 0.9333869999999999 1.0000\n O O25 1.0 0.671943 0.32090300000000005 0.5632209999999999 1.0000\n O O26 1.0 0.174606 0.834422 0.066613 1.0000\n O O27 1.0 0.752216 0.87383 0.31582699999999997 1.0000\n O O28 1.0 0.879413 0.492804 0.571099 1.0000\n O O29 1.0 0.174606 0.165578 0.433387 1.0000\n O O30 1.0 0.39481 0.265588 0.504493 1.0000\n O O31 1.0 0.8745810000000002 0.22949499999999998 0.68966 1.0000\n O O32 1.0 0.363279 0.704087 0.19173 1.0000\n O O33 1.0 0.567105 0.559622 0.333588 1.0000\n O O34 1.0 0.125419 0.22949500000000003 0.18965999999999997 1.0000\n O O35 1.0 0.595642 0.970463 0.5988909999999998 1.0000\n O O36 1.0 0.12058700000000001 0.492804 0.071099 1.0000\n O O37 1.0 0.363279 0.295913 0.30827 1.0000\n O O38 1.0 0.39481 0.734412 0.9955069999999999 1.0000\n O O39 1.0 0.919015 0.23616600000000001 0.501967 1.0000\n O O40 1.0 0.9414120000000001 0.9345120000000002 0.16967099999999993 1.0000\n O O41 1.0 0.75853 0.370494 0.30821 1.0000\n O O42 1.0 0.328057 0.320903 0.063221 1.0000\n O O43 1.0 0.08098500000000003 0.23616600000000001 0.001967 1.0000\n O O44 1.0 0.75853 0.6295060000000003 0.19178999999999996 1.0000\n O O45 1.0 0.567105 0.44037800000000016 0.166412 1.0000\n O O46 1.0 0.9414120000000001 0.06548799999999999 0.330329 1.0000\n O O47 1.0 0.404358 0.970463 0.09889099999999998 1.0000\n O O48 1.0 0.752216 0.12617 0.184173 1.0000\n Nh Nh1 1.0 0.654306628 0.7490258320000001 0.348083156 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e3c5189-a320-4119-a1de-43688ff9adad", "mp_id": "mp-780531", "action_prompt": "Insert a S atom in the line between atoms at indices 1 and 7, and the inserted atom must be 3.83 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Mn12O32\n_chemical_formula_sum \"Na12 Mn12 O32\"\n_cell_length_a 8.769133\n_cell_length_b 8.769133\n_cell_length_c 8.769133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.013360000000000004 0.013360000000000004 0.013360000000000004 1.0000\n Na Na2 1.0 0.125 0.8750000000000003 0.375 1.0000\n Na Na3 1.0 0.23664 0.23664 0.23664 1.0000\n Na Na4 1.0 0.26336 0.7633600000000004 0.73664 1.0000\n Na Na5 1.0 0.375 0.125 0.8750000000000003 1.0000\n Na Na6 1.0 0.48664 0.9866400000000001 0.5133600000000004 1.0000\n Na Na7 1.0 0.5133600000000004 0.48664 0.9866400000000001 1.0000\n Na Na8 1.0 0.625 0.625 0.625 1.0000\n Na Na9 1.0 0.73664 0.26336 0.7633600000000004 1.0000\n Na Na10 1.0 0.7633600000000004 0.73664 0.26336 1.0000\n Na Na11 1.0 0.8750000000000003 0.375 0.125 1.0000\n Na Na12 1.0 0.9866400000000001 0.5133600000000004 0.48664 1.0000\n Mn Mn1 1.0 0.104136 0.145864 0.625 1.0000\n Mn Mn2 1.0 0.125 0.395864 0.8541360000000001 1.0000\n Mn Mn3 1.0 0.145864 0.625 0.104136 1.0000\n Mn Mn4 1.0 0.35413600000000006 0.375 0.604136 1.0000\n Mn Mn5 1.0 0.375 0.604136 0.35413600000000006 1.0000\n Mn Mn6 1.0 0.395864 0.8541360000000001 0.125 1.0000\n Mn Mn7 1.0 0.604136 0.35413600000000006 0.375 1.0000\n Mn Mn8 1.0 0.625 0.104136 0.145864 1.0000\n Mn Mn9 1.0 0.645864 0.8750000000000003 0.895864 1.0000\n Mn Mn10 1.0 0.8541360000000001 0.125 0.395864 1.0000\n Mn Mn11 1.0 0.8750000000000003 0.895864 0.645864 1.0000\n Mn Mn12 1.0 0.895864 0.645864 0.8750000000000003 1.0000\n O O1 1.0 0.069282 0.141661 0.406813 1.0000\n O O2 1.0 0.09318700000000003 0.9307180000000002 0.6416610000000001 1.0000\n O O3 1.0 0.12028400000000002 0.6202840000000002 0.879716 1.0000\n O O4 1.0 0.141661 0.406813 0.069282 1.0000\n O O5 1.0 0.10833900000000005 0.18071800000000005 0.843187 1.0000\n O O6 1.0 0.129716 0.370284 0.629716 1.0000\n O O7 1.0 0.156813 0.608339 0.319282 1.0000\n O O8 1.0 0.18071800000000005 0.843187 0.10833900000000005 1.0000\n O O9 1.0 0.319282 0.156813 0.608339 1.0000\n O O10 1.0 0.343187 0.391661 0.8192820000000003 1.0000\n O O11 1.0 0.370284 0.629716 0.129716 1.0000\n O O12 1.0 0.391661 0.8192820000000003 0.343187 1.0000\n O O13 1.0 0.35833900000000013 0.593187 0.5692820000000003 1.0000\n O O14 1.0 0.3797160000000001 0.3797160000000001 0.3797160000000001 1.0000\n O O15 1.0 0.406813 0.069282 0.141661 1.0000\n O O16 1.0 0.43071800000000005 0.858339 0.906813 1.0000\n O O17 1.0 0.5692820000000003 0.35833900000000013 0.593187 1.0000\n O O18 1.0 0.593187 0.5692820000000003 0.35833900000000013 1.0000\n O O19 1.0 0.6202840000000002 0.879716 0.12028400000000002 1.0000\n O O20 1.0 0.6416610000000001 0.09318700000000003 0.9307180000000002 1.0000\n O O21 1.0 0.608339 0.319282 0.156813 1.0000\n O O22 1.0 0.629716 0.129716 0.370284 1.0000\n O O23 1.0 0.656813 0.8916610000000004 0.680718 1.0000\n O O24 1.0 0.680718 0.656813 0.8916610000000004 1.0000\n O O25 1.0 0.8192820000000003 0.343187 0.391661 1.0000\n O O26 1.0 0.843187 0.10833900000000005 0.18071800000000005 1.0000\n O O27 1.0 0.8702840000000003 0.8702840000000003 0.8702840000000003 1.0000\n O O28 1.0 0.8916610000000004 0.680718 0.656813 1.0000\n O O29 1.0 0.858339 0.906813 0.43071800000000005 1.0000\n O O30 1.0 0.879716 0.12028400000000002 0.6202840000000002 1.0000\n O O31 1.0 0.906813 0.43071800000000005 0.858339 1.0000\n O O32 1.0 0.9307180000000002 0.6416610000000001 0.09318700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Mn12O32S\n_chemical_formula_sum \"Na12 Mn12 O32 S1\"\n_cell_length_a 8.769133\n_cell_length_b 8.769133\n_cell_length_c 8.769133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.013360000000000004 0.013360000000000004 0.013360000000000004 1.0000\n Na Na2 1.0 0.125 0.8750000000000003 0.375 1.0000\n Na Na3 1.0 0.23664 0.23664 0.23664 1.0000\n Na Na4 1.0 0.26336 0.7633600000000004 0.73664 1.0000\n Na Na5 1.0 0.375 0.125 0.8750000000000003 1.0000\n Na Na6 1.0 0.48664 0.9866400000000001 0.5133600000000004 1.0000\n Na Na7 1.0 0.5133600000000004 0.48664 0.9866400000000001 1.0000\n Na Na8 1.0 0.625 0.625 0.625 1.0000\n Na Na9 1.0 0.73664 0.26336 0.7633600000000004 1.0000\n Na Na10 1.0 0.7633600000000004 0.73664 0.26336 1.0000\n Na Na11 1.0 0.8750000000000003 0.375 0.125 1.0000\n Na Na12 1.0 0.9866400000000001 0.5133600000000004 0.48664 1.0000\n Mn Mn1 1.0 0.104136 0.145864 0.625 1.0000\n Mn Mn2 1.0 0.125 0.395864 0.8541360000000001 1.0000\n Mn Mn3 1.0 0.145864 0.625 0.104136 1.0000\n Mn Mn4 1.0 0.35413600000000006 0.375 0.604136 1.0000\n Mn Mn5 1.0 0.375 0.604136 0.35413600000000006 1.0000\n Mn Mn6 1.0 0.395864 0.8541360000000001 0.125 1.0000\n Mn Mn7 1.0 0.604136 0.35413600000000006 0.375 1.0000\n Mn Mn8 1.0 0.625 0.104136 0.145864 1.0000\n Mn Mn9 1.0 0.645864 0.8750000000000003 0.895864 1.0000\n Mn Mn10 1.0 0.8541360000000001 0.125 0.395864 1.0000\n Mn Mn11 1.0 0.8750000000000003 0.895864 0.645864 1.0000\n Mn Mn12 1.0 0.895864 0.645864 0.8750000000000003 1.0000\n O O1 1.0 0.069282 0.141661 0.406813 1.0000\n O O2 1.0 0.09318700000000003 0.9307180000000002 0.6416610000000001 1.0000\n O O3 1.0 0.12028400000000002 0.6202840000000002 0.879716 1.0000\n O O4 1.0 0.141661 0.406813 0.069282 1.0000\n O O5 1.0 0.10833900000000005 0.18071800000000005 0.843187 1.0000\n O O6 1.0 0.129716 0.370284 0.629716 1.0000\n O O7 1.0 0.156813 0.608339 0.319282 1.0000\n O O8 1.0 0.18071800000000005 0.843187 0.10833900000000005 1.0000\n O O9 1.0 0.319282 0.156813 0.608339 1.0000\n O O10 1.0 0.343187 0.391661 0.8192820000000003 1.0000\n O O11 1.0 0.370284 0.629716 0.129716 1.0000\n O O12 1.0 0.391661 0.8192820000000003 0.343187 1.0000\n O O13 1.0 0.35833900000000013 0.593187 0.5692820000000003 1.0000\n O O14 1.0 0.3797160000000001 0.3797160000000001 0.3797160000000001 1.0000\n O O15 1.0 0.406813 0.069282 0.141661 1.0000\n O O16 1.0 0.43071800000000005 0.858339 0.906813 1.0000\n O O17 1.0 0.5692820000000003 0.35833900000000013 0.593187 1.0000\n O O18 1.0 0.593187 0.5692820000000003 0.35833900000000013 1.0000\n O O19 1.0 0.6202840000000002 0.879716 0.12028400000000002 1.0000\n O O20 1.0 0.6416610000000001 0.09318700000000003 0.9307180000000002 1.0000\n O O21 1.0 0.608339 0.319282 0.156813 1.0000\n O O22 1.0 0.629716 0.129716 0.370284 1.0000\n O O23 1.0 0.656813 0.8916610000000004 0.680718 1.0000\n O O24 1.0 0.680718 0.656813 0.8916610000000004 1.0000\n O O25 1.0 0.8192820000000003 0.343187 0.391661 1.0000\n O O26 1.0 0.843187 0.10833900000000005 0.18071800000000005 1.0000\n O O27 1.0 0.8702840000000003 0.8702840000000003 0.8702840000000003 1.0000\n O O28 1.0 0.8916610000000004 0.680718 0.656813 1.0000\n O O29 1.0 0.858339 0.906813 0.43071800000000005 1.0000\n O O30 1.0 0.879716 0.12028400000000002 0.6202840000000002 1.0000\n O O31 1.0 0.906813 0.43071800000000005 0.858339 1.0000\n O O32 1.0 0.9307180000000002 0.6416610000000001 0.09318700000000003 1.0000\n S S1 1.0 0.4820000000000001 0.6965000000000001 0.5535 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "edf6b93c-4e35-4716-aec6-7af29320854a", "mp_id": "mp-1225344", "action_prompt": "Insert a Tc atom in the line between atoms at indices 17 and 16, and the inserted atom must be 4.43 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4Mn2Sb2O14\n_chemical_formula_sum \"Dy4 Mn2 Sb2 O14\"\n_cell_length_a 7.32090987\n_cell_length_b 7.320909870000001\n_cell_length_c 7.3209098699999995\n_cell_angle_alpha 121.66856854000002\n_cell_angle_beta 118.61004259\n_cell_angle_gamma 89.77937792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Dy Dy2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Dy Dy3 1.0 0.9999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Dy Dy4 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999997 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8732429999999994 0.6232429999999999 0.25 1.0000\n O O2 1.0 0.126757 0.37675700000000006 0.75 1.0000\n O O3 1.0 0.8290569999999998 0.07905700000000004 0.75 1.0000\n O O4 1.0 0.4180289999999998 0.6680289999999999 0.75 1.0000\n O O5 1.0 0.8420559999999997 0.6658829999999997 0.759429 1.0000\n O O6 1.0 0.4064539999999998 0.08262599999999999 0.740571 1.0000\n O O7 1.0 0.8420559999999997 0.082626 0.176173 1.0000\n O O8 1.0 0.4064539999999998 0.6658829999999997 0.323827 1.0000\n O O9 1.0 0.17094299999999993 0.920943 0.25 1.0000\n O O10 1.0 0.5819709999999999 0.331971 0.25 1.0000\n O O11 1.0 0.157944 0.3341169999999999 0.24057100000000003 1.0000\n O O12 1.0 0.5935459999999997 0.917374 0.259429 1.0000\n O O13 1.0 0.157944 0.917374 0.823827 1.0000\n O O14 1.0 0.5935459999999997 0.3341169999999999 0.676173 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4Mn2Sb2O14Tc\n_chemical_formula_sum \"Dy4 Mn2 Sb2 O14 Tc1\"\n_cell_length_a 7.32090987\n_cell_length_b 7.320909870000001\n_cell_length_c 7.3209098699999995\n_cell_angle_alpha 121.66856854000002\n_cell_angle_beta 118.61004259\n_cell_angle_gamma 89.77937792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Dy Dy2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Dy Dy3 1.0 0.9999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Dy Dy4 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999997 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8732429999999994 0.6232429999999999 0.25 1.0000\n O O2 1.0 0.126757 0.37675700000000006 0.75 1.0000\n O O3 1.0 0.8290569999999998 0.07905700000000004 0.75 1.0000\n O O4 1.0 0.4180289999999998 0.6680289999999999 0.75 1.0000\n O O5 1.0 0.8420559999999997 0.6658829999999997 0.759429 1.0000\n O O6 1.0 0.4064539999999998 0.08262599999999999 0.740571 1.0000\n O O7 1.0 0.8420559999999997 0.082626 0.176173 1.0000\n O O8 1.0 0.4064539999999998 0.6658829999999997 0.323827 1.0000\n O O9 1.0 0.17094299999999993 0.920943 0.25 1.0000\n O O10 1.0 0.5819709999999999 0.331971 0.25 1.0000\n O O11 1.0 0.157944 0.3341169999999999 0.24057100000000003 1.0000\n O O12 1.0 0.5935459999999997 0.917374 0.259429 1.0000\n O O13 1.0 0.157944 0.917374 0.823827 1.0000\n O O14 1.0 0.5935459999999997 0.3341169999999999 0.676173 1.0000\n Tc Tc1 1.0 0.23506336799999988 0.829063368 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6b5e75a6-cdd9-4412-97f1-2e2b9c5c95c5", "mp_id": "mp-1522797", "action_prompt": "Insert a Ti atom in the line between atoms at indices 2 and 4, and the inserted atom must be 4.24 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaTiNbGaO6\n_chemical_formula_sum \"Ba1 Ti1 Nb1 Ga1 O6\"\n_cell_length_a 5.71715084\n_cell_length_b 5.71715084\n_cell_length_c 5.71715084\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.7499999999999999 0.7500000000000002 0.75 1.0000\n O O1 1.0 0.7482398400000002 0.25176015999999996 0.25176016 1.0000\n O O2 1.0 0.25176016 0.74823984 0.74823984 1.0000\n O O3 1.0 0.74823984 0.25176016 0.74823984 1.0000\n O O4 1.0 0.2517601600000002 0.7482398399999999 0.25176016 1.0000\n O O5 1.0 0.7482398400000002 0.7482398399999999 0.25176016 1.0000\n O O6 1.0 0.25176015999999996 0.25176016 0.74823984 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaTiNbGaO6Ti\n_chemical_formula_sum \"Ba1 Ti2 Nb1 Ga1 O6\"\n_cell_length_a 5.71715084\n_cell_length_b 5.71715084\n_cell_length_c 5.71715084\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.7499999999999999 0.7500000000000002 0.75 1.0000\n O O1 1.0 0.7482398400000002 0.25176015999999996 0.25176016 1.0000\n O O2 1.0 0.25176016 0.74823984 0.74823984 1.0000\n O O3 1.0 0.74823984 0.25176016 0.74823984 1.0000\n O O4 1.0 0.2517601600000002 0.7482398399999999 0.25176016 1.0000\n O O5 1.0 0.7482398400000002 0.7482398399999999 0.25176016 1.0000\n O O6 1.0 0.25176015999999996 0.25176016 0.74823984 1.0000\n Ti Ti2 1.0 0.5222714083200001 0.1757285916799999 0.17572859168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50f76c61-076e-45ab-a793-a6b7cd4de09e", "mp_id": "mp-2426125", "action_prompt": "Insert a Li atom in the line between atoms at indices 3 and 24, and the inserted atom must be 4.83 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg18Sn10\n_chemical_formula_sum \"Mg18 Sn10\"\n_cell_length_a 8.88839894\n_cell_length_b 8.888398940000002\n_cell_length_c 8.88839933\n_cell_angle_alpha 96.87517038\n_cell_angle_beta 96.87517036999999\n_cell_angle_gamma 96.87516981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75179727 0.34888797 0.65984475 1.0000\n Mg Mg2 1.0 0.34888797 0.65984475 0.75179727 1.0000\n Mg Mg3 1.0 0.65984475 0.75179727 0.34888797 1.0000\n Mg Mg4 1.0 0.25683155 0.6615017400000002 0.34947647 1.0000\n Mg Mg5 1.0 0.66150174 0.34947647 0.25683155 1.0000\n Mg Mg6 1.0 0.34947647 0.2568315500000001 0.66150174 1.0000\n Mg Mg7 1.0 0.60633555 0.9791346800000001 0.67614095 1.0000\n Mg Mg8 1.0 0.9791346800000001 0.6761409500000001 0.60633555 1.0000\n Mg Mg9 1.0 0.67614095 0.60633555 0.97913468 1.0000\n Mg Mg10 1.0 0.40378993 0.031136019999999983 0.33436097999999986 1.0000\n Mg Mg11 1.0 0.08228839999999993 0.68033305 0.99863041 1.0000\n Mg Mg12 1.0 0.9986304100000002 0.0822884 0.68033305 1.0000\n Mg Mg13 1.0 0.68033305 0.99863041 0.0822884 1.0000\n Mg Mg14 1.0 0.9276566500000001 0.3276329500000001 0.01029331 1.0000\n Mg Mg15 1.0 0.010293310000000002 0.9276566500000001 0.32763295 1.0000\n Mg Mg16 1.0 0.32763295 0.010293310000000023 0.9276566500000001 1.0000\n Mg Mg17 1.0 0.33436098 0.4037899300000001 0.031136020000000004 1.0000\n Mg Mg18 1.0 0.03113601999999999 0.33436098 0.40378992999999996 1.0000\n Sn Sn1 1.0 0.1387127 0.1387127 0.1387127 1.0000\n Sn Sn2 1.0 0.87453053 0.8745305300000001 0.87453053 1.0000\n Sn Sn3 1.0 0.37485469 0.37485469 0.37485469 1.0000\n Sn Sn4 1.0 0.63833921 0.63833921 0.63833921 1.0000\n Sn Sn5 1.0 0.59302939 0.25451959 0.9171528100000002 1.0000\n Sn Sn6 1.0 0.25451959 0.9171528100000002 0.59302939 1.0000\n Sn Sn7 1.0 0.91715281 0.59302939 0.25451959 1.0000\n Sn Sn8 1.0 0.41655319 0.75461112 0.09262616 1.0000\n Sn Sn9 1.0 0.75461112 0.09262616000000001 0.4165531899999999 1.0000\n Sn Sn10 1.0 0.09262616000000003 0.41655319000000013 0.75461112 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg18Sn10Li\n_chemical_formula_sum \"Mg18 Sn10 Li1\"\n_cell_length_a 8.88839894\n_cell_length_b 8.888398940000002\n_cell_length_c 8.88839933\n_cell_angle_alpha 96.87517038\n_cell_angle_beta 96.87517036999999\n_cell_angle_gamma 96.87516981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75179727 0.34888797 0.65984475 1.0000\n Mg Mg2 1.0 0.34888797 0.65984475 0.75179727 1.0000\n Mg Mg3 1.0 0.65984475 0.75179727 0.34888797 1.0000\n Mg Mg4 1.0 0.25683155 0.6615017400000002 0.34947647 1.0000\n Mg Mg5 1.0 0.66150174 0.34947647 0.25683155 1.0000\n Mg Mg6 1.0 0.34947647 0.2568315500000001 0.66150174 1.0000\n Mg Mg7 1.0 0.60633555 0.9791346800000001 0.67614095 1.0000\n Mg Mg8 1.0 0.9791346800000001 0.6761409500000001 0.60633555 1.0000\n Mg Mg9 1.0 0.67614095 0.60633555 0.97913468 1.0000\n Mg Mg10 1.0 0.40378993 0.031136019999999983 0.33436097999999986 1.0000\n Mg Mg11 1.0 0.08228839999999993 0.68033305 0.99863041 1.0000\n Mg Mg12 1.0 0.9986304100000002 0.0822884 0.68033305 1.0000\n Mg Mg13 1.0 0.68033305 0.99863041 0.0822884 1.0000\n Mg Mg14 1.0 0.9276566500000001 0.3276329500000001 0.01029331 1.0000\n Mg Mg15 1.0 0.010293310000000002 0.9276566500000001 0.32763295 1.0000\n Mg Mg16 1.0 0.32763295 0.010293310000000023 0.9276566500000001 1.0000\n Mg Mg17 1.0 0.33436098 0.4037899300000001 0.031136020000000004 1.0000\n Mg Mg18 1.0 0.03113601999999999 0.33436098 0.40378992999999996 1.0000\n Sn Sn1 1.0 0.1387127 0.1387127 0.1387127 1.0000\n Sn Sn2 1.0 0.87453053 0.8745305300000001 0.87453053 1.0000\n Sn Sn3 1.0 0.37485469 0.37485469 0.37485469 1.0000\n Sn Sn4 1.0 0.63833921 0.63833921 0.63833921 1.0000\n Sn Sn5 1.0 0.59302939 0.25451959 0.9171528100000002 1.0000\n Sn Sn6 1.0 0.25451959 0.9171528100000002 0.59302939 1.0000\n Sn Sn7 1.0 0.91715281 0.59302939 0.25451959 1.0000\n Sn Sn8 1.0 0.41655319 0.75461112 0.09262616 1.0000\n Sn Sn9 1.0 0.75461112 0.09262616000000001 0.4165531899999999 1.0000\n Sn Sn10 1.0 0.09262616000000003 0.41655319000000013 0.75461112 1.0000\n Li Li1 1.0 0.7784853454 0.6074085835 0.2744605348 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0aa6d26f-64ee-48f2-a01a-b55083523e9b", "mp_id": "mp-3073", "action_prompt": "Insert a Fe atom in the line between atoms at indices 33 and 10, and the inserted atom must be 1.77 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Te8O22\n_chemical_formula_sum \"Sm4 Te8 O22\"\n_cell_length_a 6.78496314\n_cell_length_b 6.78496314\n_cell_length_c 16.25884552\n_cell_angle_alpha 75.59757158\n_cell_angle_beta 75.59757158\n_cell_angle_gamma 45.011500870000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.12848511000000012 0.6353810499999998 0.03700442 1.0000\n Sm Sm2 1.0 0.36461894999999983 0.8715148900000002 0.46299558 1.0000\n Sm Sm3 1.0 0.87151489 0.36461895 0.96299558 1.0000\n Sm Sm4 1.0 0.63538105 0.12848510999999999 0.53700442 1.0000\n Te Te1 1.0 0.9104845399999999 0.3488034199999999 0.62728289 1.0000\n Te Te2 1.0 0.6511965799999999 0.08951546 0.87271711 1.0000\n Te Te3 1.0 0.08951546000000002 0.6511965799999999 0.37271711 1.0000\n Te Te4 1.0 0.3488034200000001 0.9104845399999998 0.12728289 1.0000\n Te Te5 1.0 0.10234186000000015 0.6565498899999997 0.70047176 1.0000\n Te Te6 1.0 0.3434501100000001 0.8976581399999999 0.79952824 1.0000\n Te Te7 1.0 0.8976581400000001 0.34345011 0.29952824 1.0000\n Te Te8 1.0 0.6565498900000004 0.10234185999999998 0.20047176 1.0000\n O O1 1.0 0.3486731300000002 0.6513268699999998 0.75 1.0000\n O O2 1.0 0.6513268700000002 0.34867313 0.25 1.0000\n O O3 1.0 0.6886090799999999 0.4549093799999999 0.54619969 1.0000\n O O4 1.0 0.5450906200000001 0.3113909199999999 0.9538003100000003 1.0000\n O O5 1.0 0.31139092 0.54509062 0.45380031 1.0000\n O O6 1.0 0.45490938000000003 0.68860908 0.04619969 1.0000\n O O7 1.0 0.6998167500000003 0.59333133 0.8301622500000002 1.0000\n O O8 1.0 0.4066686700000001 0.30018325 0.66983775 1.0000\n O O9 1.0 0.3001832500000001 0.40666867000000007 0.16983775 1.0000\n O O10 1.0 0.5933313300000009 0.6998167499999999 0.33016225 1.0000\n O O11 1.0 0.8191399200000001 0.6854499099999999 0.62753219 1.0000\n O O12 1.0 0.31455009 0.18086008 0.87246781 1.0000\n O O13 1.0 0.8864163400000004 0.0644763 0.09874097 1.0000\n O O14 1.0 0.9355237000000002 0.11358365999999998 0.40125903 1.0000\n O O15 1.0 0.11358365999999999 0.9355237 0.90125903 1.0000\n O O16 1.0 0.06447630000000025 0.8864163399999998 0.59874097 1.0000\n O O17 1.0 0.7512795000000001 0.8333766099999995 0.44425913 1.0000\n O O18 1.0 0.16662339 0.2487205 0.05574087 1.0000\n O O19 1.0 0.2487205 0.16662339 0.55574087 1.0000\n O O20 1.0 0.8333766100000003 0.7512795000000001 0.94425913 1.0000\n O O21 1.0 0.6854499100000001 0.8191399200000001 0.12753219 1.0000\n O O22 1.0 0.18086007999999998 0.31455009 0.37246781 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Te8O22Fe\n_chemical_formula_sum \"Sm4 Te8 O22 Fe1\"\n_cell_length_a 6.78496314\n_cell_length_b 6.78496314\n_cell_length_c 16.25884552\n_cell_angle_alpha 75.59757158\n_cell_angle_beta 75.59757158\n_cell_angle_gamma 45.011500870000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.12848511000000012 0.6353810499999998 0.03700442 1.0000\n Sm Sm2 1.0 0.36461894999999983 0.8715148900000002 0.46299558 1.0000\n Sm Sm3 1.0 0.87151489 0.36461895 0.96299558 1.0000\n Sm Sm4 1.0 0.63538105 0.12848510999999999 0.53700442 1.0000\n Te Te1 1.0 0.9104845399999999 0.3488034199999999 0.62728289 1.0000\n Te Te2 1.0 0.6511965799999999 0.08951546 0.87271711 1.0000\n Te Te3 1.0 0.08951546000000002 0.6511965799999999 0.37271711 1.0000\n Te Te4 1.0 0.3488034200000001 0.9104845399999998 0.12728289 1.0000\n Te Te5 1.0 0.10234186000000015 0.6565498899999997 0.70047176 1.0000\n Te Te6 1.0 0.3434501100000001 0.8976581399999999 0.79952824 1.0000\n Te Te7 1.0 0.8976581400000001 0.34345011 0.29952824 1.0000\n Te Te8 1.0 0.6565498900000004 0.10234185999999998 0.20047176 1.0000\n O O1 1.0 0.3486731300000002 0.6513268699999998 0.75 1.0000\n O O2 1.0 0.6513268700000002 0.34867313 0.25 1.0000\n O O3 1.0 0.6886090799999999 0.4549093799999999 0.54619969 1.0000\n O O4 1.0 0.5450906200000001 0.3113909199999999 0.9538003100000003 1.0000\n O O5 1.0 0.31139092 0.54509062 0.45380031 1.0000\n O O6 1.0 0.45490938000000003 0.68860908 0.04619969 1.0000\n O O7 1.0 0.6998167500000003 0.59333133 0.8301622500000002 1.0000\n O O8 1.0 0.4066686700000001 0.30018325 0.66983775 1.0000\n O O9 1.0 0.3001832500000001 0.40666867000000007 0.16983775 1.0000\n O O10 1.0 0.5933313300000009 0.6998167499999999 0.33016225 1.0000\n O O11 1.0 0.8191399200000001 0.6854499099999999 0.62753219 1.0000\n O O12 1.0 0.31455009 0.18086008 0.87246781 1.0000\n O O13 1.0 0.8864163400000004 0.0644763 0.09874097 1.0000\n O O14 1.0 0.9355237000000002 0.11358365999999998 0.40125903 1.0000\n O O15 1.0 0.11358365999999999 0.9355237 0.90125903 1.0000\n O O16 1.0 0.06447630000000025 0.8864163399999998 0.59874097 1.0000\n O O17 1.0 0.7512795000000001 0.8333766099999995 0.44425913 1.0000\n O O18 1.0 0.16662339 0.2487205 0.05574087 1.0000\n O O19 1.0 0.2487205 0.16662339 0.55574087 1.0000\n O O20 1.0 0.8333766100000003 0.7512795000000001 0.94425913 1.0000\n O O21 1.0 0.6854499100000001 0.8191399200000001 0.12753219 1.0000\n O O22 1.0 0.18086007999999998 0.31455009 0.37246781 1.0000\n Fe Fe1 1.0 0.44320816996000006 0.32512749731999996 0.34577192738 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a0621db-ad9d-48e5-8746-6e21d1b3b319", "mp_id": "mp-1043368", "action_prompt": "Insert a Cu atom in the line between atoms at indices 11 and 22, and the inserted atom must be 3.54 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4Zn4Ge8O24\n_chemical_formula_sum \"V4 Zn4 Ge8 O24\"\n_cell_length_a 9.385584\n_cell_length_b 5.531833\n_cell_length_c 9.84020205\n_cell_angle_alpha 77.2231305\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.655298 0.033740000000000006 0.24668699999999996 1.0000\n V V2 1.0 0.15529800000000002 0.46626 0.753313 1.0000\n V V3 1.0 0.344702 0.9662600000000001 0.753313 1.0000\n V V4 1.0 0.8447020000000001 0.53374 0.24668699999999996 1.0000\n Zn Zn1 1.0 0.498319 0.541805 0.24459899999999998 1.0000\n Zn Zn2 1.0 0.9983190000000001 0.958195 0.755401 1.0000\n Zn Zn3 1.0 0.501681 0.4581949999999999 0.755401 1.0000\n Zn Zn4 1.0 0.001681 0.04180500000000003 0.24459899999999998 1.0000\n Ge Ge1 1.0 0.336103 0.18586799999999998 0.057718 1.0000\n Ge Ge2 1.0 0.836103 0.314132 0.942282 1.0000\n Ge Ge3 1.0 0.663897 0.814132 0.942282 1.0000\n Ge Ge4 1.0 0.163897 0.685868 0.057718 1.0000\n Ge Ge5 1.0 0.340885 0.749027 0.454041 1.0000\n Ge Ge6 1.0 0.840885 0.750973 0.545959 1.0000\n Ge Ge7 1.0 0.659115 0.25097300000000006 0.545959 1.0000\n Ge Ge8 1.0 0.159115 0.249027 0.454041 1.0000\n O O1 1.0 0.280142 0.493626 0.384002 1.0000\n O O2 1.0 0.780142 0.006374000000000007 0.615998 1.0000\n O O3 1.0 0.719858 0.506374 0.615998 1.0000\n O O4 1.0 0.21985800000000003 0.9936259999999999 0.384002 1.0000\n O O5 1.0 0.314694 0.8514470000000001 0.10855600000000001 1.0000\n O O6 1.0 0.814694 0.648553 0.891444 1.0000\n O O7 1.0 0.685306 0.14855299999999994 0.891444 1.0000\n O O8 1.0 0.185306 0.35144700000000006 0.10855600000000001 1.0000\n O O9 1.0 0.9936109999999999 0.28595 0.371025 1.0000\n O O10 1.0 0.493611 0.21404999999999993 0.628975 1.0000\n O O11 1.0 0.006389 0.7140499999999999 0.628975 1.0000\n O O12 1.0 0.506389 0.78595 0.371025 1.0000\n O O13 1.0 0.014911 0.770422 0.142483 1.0000\n O O14 1.0 0.514911 0.729578 0.857517 1.0000\n O O15 1.0 0.985089 0.229578 0.857517 1.0000\n O O16 1.0 0.485089 0.270422 0.142483 1.0000\n O O17 1.0 0.33758 0.254513 0.87231 1.0000\n O O18 1.0 0.83758 0.245487 0.12769 1.0000\n O O19 1.0 0.66242 0.745487 0.12769 1.0000\n O O20 1.0 0.16242 0.754513 0.87231 1.0000\n O O21 1.0 0.337123 0.6806369999999998 0.638024 1.0000\n O O22 1.0 0.8371230000000001 0.819363 0.361976 1.0000\n O O23 1.0 0.662877 0.31936300000000006 0.361976 1.0000\n O O24 1.0 0.162877 0.18063700000000002 0.638024 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4Zn4Ge8O24Cu\n_chemical_formula_sum \"V4 Zn4 Ge8 O24 Cu1\"\n_cell_length_a 9.385584\n_cell_length_b 5.531833\n_cell_length_c 9.84020205\n_cell_angle_alpha 77.2231305\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.655298 0.033740000000000006 0.24668699999999996 1.0000\n V V2 1.0 0.15529800000000002 0.46626 0.753313 1.0000\n V V3 1.0 0.344702 0.9662600000000001 0.753313 1.0000\n V V4 1.0 0.8447020000000001 0.53374 0.24668699999999996 1.0000\n Zn Zn1 1.0 0.498319 0.541805 0.24459899999999998 1.0000\n Zn Zn2 1.0 0.9983190000000001 0.958195 0.755401 1.0000\n Zn Zn3 1.0 0.501681 0.4581949999999999 0.755401 1.0000\n Zn Zn4 1.0 0.001681 0.04180500000000003 0.24459899999999998 1.0000\n Ge Ge1 1.0 0.336103 0.18586799999999998 0.057718 1.0000\n Ge Ge2 1.0 0.836103 0.314132 0.942282 1.0000\n Ge Ge3 1.0 0.663897 0.814132 0.942282 1.0000\n Ge Ge4 1.0 0.163897 0.685868 0.057718 1.0000\n Ge Ge5 1.0 0.340885 0.749027 0.454041 1.0000\n Ge Ge6 1.0 0.840885 0.750973 0.545959 1.0000\n Ge Ge7 1.0 0.659115 0.25097300000000006 0.545959 1.0000\n Ge Ge8 1.0 0.159115 0.249027 0.454041 1.0000\n O O1 1.0 0.280142 0.493626 0.384002 1.0000\n O O2 1.0 0.780142 0.006374000000000007 0.615998 1.0000\n O O3 1.0 0.719858 0.506374 0.615998 1.0000\n O O4 1.0 0.21985800000000003 0.9936259999999999 0.384002 1.0000\n O O5 1.0 0.314694 0.8514470000000001 0.10855600000000001 1.0000\n O O6 1.0 0.814694 0.648553 0.891444 1.0000\n O O7 1.0 0.685306 0.14855299999999994 0.891444 1.0000\n O O8 1.0 0.185306 0.35144700000000006 0.10855600000000001 1.0000\n O O9 1.0 0.9936109999999999 0.28595 0.371025 1.0000\n O O10 1.0 0.493611 0.21404999999999993 0.628975 1.0000\n O O11 1.0 0.006389 0.7140499999999999 0.628975 1.0000\n O O12 1.0 0.506389 0.78595 0.371025 1.0000\n O O13 1.0 0.014911 0.770422 0.142483 1.0000\n O O14 1.0 0.514911 0.729578 0.857517 1.0000\n O O15 1.0 0.985089 0.229578 0.857517 1.0000\n O O16 1.0 0.485089 0.270422 0.142483 1.0000\n O O17 1.0 0.33758 0.254513 0.87231 1.0000\n O O18 1.0 0.83758 0.245487 0.12769 1.0000\n O O19 1.0 0.66242 0.745487 0.12769 1.0000\n O O20 1.0 0.16242 0.754513 0.87231 1.0000\n O O21 1.0 0.337123 0.6806369999999998 0.638024 1.0000\n O O22 1.0 0.8371230000000001 0.819363 0.361976 1.0000\n O O23 1.0 0.662877 0.31936300000000006 0.361976 1.0000\n O O24 1.0 0.162877 0.18063700000000002 0.638024 1.0000\n Cu Cu1 1.0 0.359425375 0.48437487500000004 0.37036525 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d3e5e8d-7f1a-4f6a-8847-4f9f8d3df3b7", "mp_id": "mp-698134", "action_prompt": "Insert a N atom in the line between atoms at indices 21 and 33, and the inserted atom must be 4.26 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Na4Sb4H12O6F20\n_chemical_formula_sum \"K4 Na4 Sb4 H12 O6 F20\"\n_cell_length_a 17.902519\n_cell_length_b 6.153828\n_cell_length_c 6.1553536\n_cell_angle_alpha 89.39108713999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000166 0.757221 0.240329 1.0000\n K K2 1.0 0.500166 0.242779 0.7596710000000002 1.0000\n K K3 1.0 0.9998340000000001 0.242779 0.7596710000000002 1.0000\n K K4 1.0 0.499834 0.757221 0.240329 1.0000\n Na Na1 1.0 0.88493 0.252998 0.259168 1.0000\n Na Na2 1.0 0.38493 0.747002 0.7408320000000003 1.0000\n Na Na3 1.0 0.11507 0.747002 0.7408320000000003 1.0000\n Na Na4 1.0 0.61507 0.252998 0.259168 1.0000\n Sb Sb1 1.0 0.869602 0.7432869999999999 0.742257 1.0000\n Sb Sb2 1.0 0.369602 0.256713 0.257743 1.0000\n Sb Sb3 1.0 0.130398 0.256713 0.257743 1.0000\n Sb Sb4 1.0 0.630398 0.7432869999999999 0.742257 1.0000\n H H1 1.0 0.75 0.285094 0.45796300000000006 1.0000\n H H2 1.0 0.25 0.714906 0.542037 1.0000\n H H3 1.0 0.75 0.45480499999999996 0.264565 1.0000\n H H4 1.0 0.25 0.545195 0.7354350000000001 1.0000\n H H5 1.0 0.793442 0.225906 0.8560330000000002 1.0000\n H H6 1.0 0.293442 0.774094 0.143967 1.0000\n H H7 1.0 0.206558 0.774094 0.143967 1.0000\n H H8 1.0 0.706558 0.225906 0.8560330000000002 1.0000\n H H9 1.0 0.793529 0.826188 0.21015 1.0000\n H H10 1.0 0.293529 0.17381199999999997 0.78985 1.0000\n H H11 1.0 0.206471 0.17381199999999997 0.78985 1.0000\n H H12 1.0 0.706471 0.826188 0.21015 1.0000\n O O1 1.0 0.75 0.295602 0.297929 1.0000\n O O2 1.0 0.25 0.704398 0.702071 1.0000\n O O3 1.0 0.75 0.26811599999999997 0.768025 1.0000\n O O4 1.0 0.25 0.7318839999999998 0.23197500000000001 1.0000\n O O5 1.0 0.75 0.738748 0.24998100000000004 1.0000\n O O6 1.0 0.25 0.261252 0.750019 1.0000\n F F1 1.0 0.981432 0.777569 0.781876 1.0000\n F F2 1.0 0.4814320000000001 0.222431 0.218124 1.0000\n F F3 1.0 0.018568 0.222431 0.218124 1.0000\n F F4 1.0 0.518568 0.777569 0.781876 1.0000\n F F5 1.0 0.897075 0.9831959999999997 0.509103 1.0000\n F F6 1.0 0.397075 0.016804 0.490897 1.0000\n F F7 1.0 0.102925 0.016804 0.490897 1.0000\n F F8 1.0 0.602925 0.9831959999999997 0.509103 1.0000\n F F9 1.0 0.89369 0.507011 0.98378 1.0000\n F F10 1.0 0.39369 0.49298899999999996 0.01622 1.0000\n F F11 1.0 0.10631 0.49298899999999996 0.01622 1.0000\n F F12 1.0 0.60631 0.507011 0.98378 1.0000\n F F13 1.0 0.9074009999999999 0.5165479999999999 0.515437 1.0000\n F F14 1.0 0.407401 0.483452 0.484563 1.0000\n F F15 1.0 0.092599 0.483452 0.484563 1.0000\n F F16 1.0 0.592599 0.5165479999999999 0.515437 1.0000\n F F17 1.0 0.874315 0.987111 0.993852 1.0000\n F F18 1.0 0.374315 0.012889 0.006148 1.0000\n F F19 1.0 0.125685 0.012889 0.006148 1.0000\n F F20 1.0 0.625685 0.987111 0.993852 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Na4Sb4H12O6F20N\n_chemical_formula_sum \"K4 Na4 Sb4 H12 O6 F20 N1\"\n_cell_length_a 17.902519\n_cell_length_b 6.153828\n_cell_length_c 6.1553536\n_cell_angle_alpha 89.39108713999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000166 0.757221 0.240329 1.0000\n K K2 1.0 0.500166 0.242779 0.7596710000000002 1.0000\n K K3 1.0 0.9998340000000001 0.242779 0.7596710000000002 1.0000\n K K4 1.0 0.499834 0.757221 0.240329 1.0000\n Na Na1 1.0 0.88493 0.252998 0.259168 1.0000\n Na Na2 1.0 0.38493 0.747002 0.7408320000000003 1.0000\n Na Na3 1.0 0.11507 0.747002 0.7408320000000003 1.0000\n Na Na4 1.0 0.61507 0.252998 0.259168 1.0000\n Sb Sb1 1.0 0.869602 0.7432869999999999 0.742257 1.0000\n Sb Sb2 1.0 0.369602 0.256713 0.257743 1.0000\n Sb Sb3 1.0 0.130398 0.256713 0.257743 1.0000\n Sb Sb4 1.0 0.630398 0.7432869999999999 0.742257 1.0000\n H H1 1.0 0.75 0.285094 0.45796300000000006 1.0000\n H H2 1.0 0.25 0.714906 0.542037 1.0000\n H H3 1.0 0.75 0.45480499999999996 0.264565 1.0000\n H H4 1.0 0.25 0.545195 0.7354350000000001 1.0000\n H H5 1.0 0.793442 0.225906 0.8560330000000002 1.0000\n H H6 1.0 0.293442 0.774094 0.143967 1.0000\n H H7 1.0 0.206558 0.774094 0.143967 1.0000\n H H8 1.0 0.706558 0.225906 0.8560330000000002 1.0000\n H H9 1.0 0.793529 0.826188 0.21015 1.0000\n H H10 1.0 0.293529 0.17381199999999997 0.78985 1.0000\n H H11 1.0 0.206471 0.17381199999999997 0.78985 1.0000\n H H12 1.0 0.706471 0.826188 0.21015 1.0000\n O O1 1.0 0.75 0.295602 0.297929 1.0000\n O O2 1.0 0.25 0.704398 0.702071 1.0000\n O O3 1.0 0.75 0.26811599999999997 0.768025 1.0000\n O O4 1.0 0.25 0.7318839999999998 0.23197500000000001 1.0000\n O O5 1.0 0.75 0.738748 0.24998100000000004 1.0000\n O O6 1.0 0.25 0.261252 0.750019 1.0000\n F F1 1.0 0.981432 0.777569 0.781876 1.0000\n F F2 1.0 0.4814320000000001 0.222431 0.218124 1.0000\n F F3 1.0 0.018568 0.222431 0.218124 1.0000\n F F4 1.0 0.518568 0.777569 0.781876 1.0000\n F F5 1.0 0.897075 0.9831959999999997 0.509103 1.0000\n F F6 1.0 0.397075 0.016804 0.490897 1.0000\n F F7 1.0 0.102925 0.016804 0.490897 1.0000\n F F8 1.0 0.602925 0.9831959999999997 0.509103 1.0000\n F F9 1.0 0.89369 0.507011 0.98378 1.0000\n F F10 1.0 0.39369 0.49298899999999996 0.01622 1.0000\n F F11 1.0 0.10631 0.49298899999999996 0.01622 1.0000\n F F12 1.0 0.60631 0.507011 0.98378 1.0000\n F F13 1.0 0.9074009999999999 0.5165479999999999 0.515437 1.0000\n F F14 1.0 0.407401 0.483452 0.484563 1.0000\n F F15 1.0 0.092599 0.483452 0.484563 1.0000\n F F16 1.0 0.592599 0.5165479999999999 0.515437 1.0000\n F F17 1.0 0.874315 0.987111 0.993852 1.0000\n F F18 1.0 0.374315 0.012889 0.006148 1.0000\n F F19 1.0 0.125685 0.012889 0.006148 1.0000\n F F20 1.0 0.625685 0.987111 0.993852 1.0000\n N N1 1.0 0.468384303 0.642931189 0.7836542020000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "231785ba-a174-4ea7-a9e9-f0c38d1ffbda", "mp_id": "mp-1516503", "action_prompt": "Insert a Rb atom in the line between atoms at indices 0 and 5, and the inserted atom must be 1.53 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural KHfNbInO6\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n", "output": "data_image0\n_chemical_formula_structural KHfNbInO6Rb\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6 Rb1\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n Rb Rb1 1.0 0.48755559877999965 0.7479444012199998 0.7479444012199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f88661-7a8e-4655-8b39-cba3d22218cc", "mp_id": "mp-1105549", "action_prompt": "Insert a Ar atom in the line between atoms at indices 17 and 0, and the inserted atom must be 2.00 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Hf4S12\n_chemical_formula_sum \"Ba4 Hf4 S12\"\n_cell_length_a 7.01916792\n_cell_length_b 7.04466639\n_cell_length_c 9.97598706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49298445999999985 0.53714955 0.25 1.0000\n Ba Ba2 1.0 0.007015539999999997 0.03714955 0.25 1.0000\n Ba Ba3 1.0 0.50701554 0.46285045 0.75 1.0000\n Ba Ba4 1.0 0.9929844599999996 0.96285045 0.75 1.0000\n Hf Hf1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Hf Hf3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Hf Hf4 1.0 0.4999999999999998 0.0 0.0 1.0000\n S S1 1.0 0.9468312899999999 0.49781956 0.25 1.0000\n S S2 1.0 0.5531687099999998 0.9978195600000002 0.25 1.0000\n S S3 1.0 0.05316871 0.50218044 0.75 1.0000\n S S4 1.0 0.44683129 0.00218044 0.75 1.0000\n S S5 1.0 0.71625125 0.71581474 0.97242793 1.0000\n S S6 1.0 0.7837487499999997 0.21581474000000006 0.52757207 1.0000\n S S7 1.0 0.28374875 0.2841852600000001 0.47242793 1.0000\n S S8 1.0 0.21625124999999992 0.78418526 0.02757207 1.0000\n S S9 1.0 0.28374875 0.2841852600000001 0.02757207 1.0000\n S S10 1.0 0.21625124999999992 0.78418526 0.47242793 1.0000\n S S11 1.0 0.71625125 0.71581474 0.52757207 1.0000\n S S12 1.0 0.7837487499999997 0.21581474000000006 0.97242793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Hf4S12Ar\n_chemical_formula_sum \"Ba4 Hf4 S12 Ar1\"\n_cell_length_a 7.01916792\n_cell_length_b 7.04466639\n_cell_length_c 9.97598706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49298445999999985 0.53714955 0.25 1.0000\n Ba Ba2 1.0 0.007015539999999997 0.03714955 0.25 1.0000\n Ba Ba3 1.0 0.50701554 0.46285045 0.75 1.0000\n Ba Ba4 1.0 0.9929844599999996 0.96285045 0.75 1.0000\n Hf Hf1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Hf Hf3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Hf Hf4 1.0 0.4999999999999998 0.0 0.0 1.0000\n S S1 1.0 0.9468312899999999 0.49781956 0.25 1.0000\n S S2 1.0 0.5531687099999998 0.9978195600000002 0.25 1.0000\n S S3 1.0 0.05316871 0.50218044 0.75 1.0000\n S S4 1.0 0.44683129 0.00218044 0.75 1.0000\n S S5 1.0 0.71625125 0.71581474 0.97242793 1.0000\n S S6 1.0 0.7837487499999997 0.21581474000000006 0.52757207 1.0000\n S S7 1.0 0.28374875 0.2841852600000001 0.47242793 1.0000\n S S8 1.0 0.21625124999999992 0.78418526 0.02757207 1.0000\n S S9 1.0 0.28374875 0.2841852600000001 0.02757207 1.0000\n S S10 1.0 0.21625124999999992 0.78418526 0.47242793 1.0000\n S S11 1.0 0.71625125 0.71581474 0.52757207 1.0000\n S S12 1.0 0.7837487499999997 0.21581474000000006 0.97242793 1.0000\n Ar Ar1 1.0 0.3775867114299999 0.64016344107 0.34275244681 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc93a7dd-2e02-4e14-ac05-01aa84f12242", "mp_id": "mp-1193899", "action_prompt": "Insert a Sn atom in the line between atoms at indices 21 and 14, and the inserted atom must be 3.18 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8Fe8Si14\n_chemical_formula_sum \"Ta8 Fe8 Si14\"\n_cell_length_a 9.22762901\n_cell_length_b 9.22762901\n_cell_length_c 9.22762901\n_cell_angle_alpha 94.22080954\n_cell_angle_beta 94.22080954\n_cell_angle_gamma 148.51744114999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.13526199999999997 0.135262 0.270524 1.0000\n Ta Ta2 1.0 0.864738 0.864738 0.729476 1.0000\n Ta Ta3 1.0 0.864738 0.135262 0.0 1.0000\n Ta Ta4 1.0 0.13526200000000002 0.864738 0.0 1.0000\n Ta Ta5 1.0 0.5000000000000001 0.69227 0.19227 1.0000\n Ta Ta6 1.0 0.4999999999999999 0.30773 0.80773 1.0000\n Ta Ta7 1.0 0.30772999999999995 0.4999999999999999 0.80773 1.0000\n Ta Ta8 1.0 0.6922699999999999 0.4999999999999999 0.19227 1.0000\n Fe Fe1 1.0 0.39994199999999996 0.8999420000000001 0.799885 1.0000\n Fe Fe2 1.0 0.10005800000000013 0.600058 0.20011499999999996 1.0000\n Fe Fe3 1.0 0.10005800000000008 0.8999420000000001 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.3999420000000002 0.600058 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.6000579999999999 0.39994199999999996 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.899942 0.10005799999999995 0.4999999999999999 1.0000\n Fe Fe7 1.0 0.899942 0.399942 0.799885 1.0000\n Fe Fe8 1.0 0.6000579999999999 0.10005799999999997 0.20011499999999996 1.0000\n Si Si1 1.0 0.290982 0.290982 0.581964 1.0000\n Si Si2 1.0 0.7090179999999999 0.7090179999999999 0.418036 1.0000\n Si Si3 1.0 0.709018 0.290982 0.0 1.0000\n Si Si4 1.0 0.29098199999999985 0.709018 0.0 1.0000\n Si Si5 1.0 0.0 0.297762 0.297762 1.0000\n Si Si6 1.0 0.0 0.702238 0.702238 1.0000\n Si Si7 1.0 0.702238 0.0 0.702238 1.0000\n Si Si8 1.0 0.297762 0.0 0.297762 1.0000\n Si Si9 1.0 0.5000000000000001 0.9060930000000001 0.406093 1.0000\n Si Si10 1.0 0.4999999999999999 0.09390699999999996 0.593907 1.0000\n Si Si11 1.0 0.09390699999999995 0.4999999999999999 0.593907 1.0000\n Si Si12 1.0 0.9060930000000001 0.4999999999999999 0.406093 1.0000\n Si Si13 1.0 0.7507270000000001 0.750727 0.0 1.0000\n Si Si14 1.0 0.249273 0.24927299999999997 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8Fe8Si14Sn\n_chemical_formula_sum \"Ta8 Fe8 Si14 Sn1\"\n_cell_length_a 9.22762901\n_cell_length_b 9.22762901\n_cell_length_c 9.22762901\n_cell_angle_alpha 94.22080954\n_cell_angle_beta 94.22080954\n_cell_angle_gamma 148.51744114999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.13526199999999997 0.135262 0.270524 1.0000\n Ta Ta2 1.0 0.864738 0.864738 0.729476 1.0000\n Ta Ta3 1.0 0.864738 0.135262 0.0 1.0000\n Ta Ta4 1.0 0.13526200000000002 0.864738 0.0 1.0000\n Ta Ta5 1.0 0.5000000000000001 0.69227 0.19227 1.0000\n Ta Ta6 1.0 0.4999999999999999 0.30773 0.80773 1.0000\n Ta Ta7 1.0 0.30772999999999995 0.4999999999999999 0.80773 1.0000\n Ta Ta8 1.0 0.6922699999999999 0.4999999999999999 0.19227 1.0000\n Fe Fe1 1.0 0.39994199999999996 0.8999420000000001 0.799885 1.0000\n Fe Fe2 1.0 0.10005800000000013 0.600058 0.20011499999999996 1.0000\n Fe Fe3 1.0 0.10005800000000008 0.8999420000000001 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.3999420000000002 0.600058 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.6000579999999999 0.39994199999999996 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.899942 0.10005799999999995 0.4999999999999999 1.0000\n Fe Fe7 1.0 0.899942 0.399942 0.799885 1.0000\n Fe Fe8 1.0 0.6000579999999999 0.10005799999999997 0.20011499999999996 1.0000\n Si Si1 1.0 0.290982 0.290982 0.581964 1.0000\n Si Si2 1.0 0.7090179999999999 0.7090179999999999 0.418036 1.0000\n Si Si3 1.0 0.709018 0.290982 0.0 1.0000\n Si Si4 1.0 0.29098199999999985 0.709018 0.0 1.0000\n Si Si5 1.0 0.0 0.297762 0.297762 1.0000\n Si Si6 1.0 0.0 0.702238 0.702238 1.0000\n Si Si7 1.0 0.702238 0.0 0.702238 1.0000\n Si Si8 1.0 0.297762 0.0 0.297762 1.0000\n Si Si9 1.0 0.5000000000000001 0.9060930000000001 0.406093 1.0000\n Si Si10 1.0 0.4999999999999999 0.09390699999999996 0.593907 1.0000\n Si Si11 1.0 0.09390699999999995 0.4999999999999999 0.593907 1.0000\n Si Si12 1.0 0.9060930000000001 0.4999999999999999 0.406093 1.0000\n Si Si13 1.0 0.7507270000000001 0.750727 0.0 1.0000\n Si Si14 1.0 0.249273 0.24927299999999997 0.0 1.0000\n Sn Sn1 1.0 0.2654828900000001 0.6130606800000001 0.7310438650000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07366f5d-9462-4713-a37a-6f6ecef8cbef", "mp_id": "mp-1216402", "action_prompt": "Insert a Pu atom in the line between atoms at indices 14 and 42, and the inserted atom must be 10.87 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2U4B24Rh24\n_chemical_formula_sum \"Y2 U4 B24 Rh24\"\n_cell_length_a 5.335617\n_cell_length_b 5.335617\n_cell_length_c 22.517084\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.333288 1.0000\n Y Y2 1.0 0.0 0.0 0.666712 1.0000\n U U1 1.0 0.49999999999999994 0.49999999999999994 0.833436 1.0000\n U U2 1.0 0.49999999999999994 0.49999999999999994 0.166564 1.0000\n U U3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n U U4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.332898 0.0 0.881909 1.0000\n B B2 1.0 0.333268 0.0 0.21606700000000004 1.0000\n B B3 1.0 0.33318 0.0 0.548904 1.0000\n B B4 1.0 0.667102 0.0 0.881909 1.0000\n B B5 1.0 0.666732 0.0 0.21606700000000004 1.0000\n B B6 1.0 0.66682 0.0 0.548904 1.0000\n B B7 1.0 0.49999999999999994 0.8328040000000001 0.049162000000000004 1.0000\n B B8 1.0 0.49999999999999994 0.830716 0.383357 1.0000\n B B9 1.0 0.49999999999999994 0.8313050000000001 0.7165410000000001 1.0000\n B B10 1.0 0.49999999999999994 0.167196 0.049162000000000004 1.0000\n B B11 1.0 0.49999999999999994 0.169284 0.383357 1.0000\n B B12 1.0 0.49999999999999994 0.168695 0.7165410000000001 1.0000\n B B13 1.0 0.167196 0.49999999999999994 0.9508380000000001 1.0000\n B B14 1.0 0.168695 0.49999999999999994 0.283459 1.0000\n B B15 1.0 0.169284 0.49999999999999994 0.616643 1.0000\n B B16 1.0 0.8328040000000001 0.49999999999999994 0.9508380000000001 1.0000\n B B17 1.0 0.8313050000000001 0.49999999999999994 0.283459 1.0000\n B B18 1.0 0.830716 0.49999999999999994 0.616643 1.0000\n B B19 1.0 0.0 0.666732 0.783933 1.0000\n B B20 1.0 0.0 0.667102 0.11809100000000002 1.0000\n B B21 1.0 0.0 0.66682 0.45109600000000005 1.0000\n B B22 1.0 0.0 0.333268 0.783933 1.0000\n B B23 1.0 0.0 0.332898 0.11809100000000002 1.0000\n B B24 1.0 0.0 0.33318 0.45109600000000005 1.0000\n Rh Rh1 1.0 0.74797 0.0 0.7848000000000002 1.0000\n Rh Rh2 1.0 0.748006 0.0 0.117449 1.0000\n Rh Rh3 1.0 0.747202 0.0 0.451476 1.0000\n Rh Rh4 1.0 0.25203 0.0 0.7848000000000002 1.0000\n Rh Rh5 1.0 0.251994 0.0 0.117449 1.0000\n Rh Rh6 1.0 0.252798 0.0 0.451476 1.0000\n Rh Rh7 1.0 0.49999999999999994 0.24785600000000002 0.950373 1.0000\n Rh Rh8 1.0 0.49999999999999994 0.250074 0.284123 1.0000\n Rh Rh9 1.0 0.49999999999999994 0.24995300000000004 0.617229 1.0000\n Rh Rh10 1.0 0.49999999999999994 0.7521440000000001 0.950373 1.0000\n Rh Rh11 1.0 0.49999999999999994 0.749926 0.284123 1.0000\n Rh Rh12 1.0 0.49999999999999994 0.7500470000000001 0.617229 1.0000\n Rh Rh13 1.0 0.7521440000000001 0.49999999999999994 0.049627 1.0000\n Rh Rh14 1.0 0.7500470000000001 0.49999999999999994 0.382771 1.0000\n Rh Rh15 1.0 0.749926 0.49999999999999994 0.715877 1.0000\n Rh Rh16 1.0 0.24785600000000002 0.49999999999999994 0.049627 1.0000\n Rh Rh17 1.0 0.24995300000000004 0.49999999999999994 0.382771 1.0000\n Rh Rh18 1.0 0.250074 0.49999999999999994 0.715877 1.0000\n Rh Rh19 1.0 0.0 0.251994 0.882551 1.0000\n Rh Rh20 1.0 0.0 0.25203 0.21520000000000003 1.0000\n Rh Rh21 1.0 0.0 0.252798 0.548524 1.0000\n Rh Rh22 1.0 0.0 0.748006 0.882551 1.0000\n Rh Rh23 1.0 0.0 0.74797 0.21520000000000003 1.0000\n Rh Rh24 1.0 0.0 0.747202 0.548524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2U4B24Rh24Pu\n_chemical_formula_sum \"Y2 U4 B24 Rh24 Pu1\"\n_cell_length_a 5.335617\n_cell_length_b 5.335617\n_cell_length_c 22.517084\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.333288 1.0000\n Y Y2 1.0 0.0 0.0 0.666712 1.0000\n U U1 1.0 0.49999999999999994 0.49999999999999994 0.833436 1.0000\n U U2 1.0 0.49999999999999994 0.49999999999999994 0.166564 1.0000\n U U3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n U U4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.332898 0.0 0.881909 1.0000\n B B2 1.0 0.333268 0.0 0.21606700000000004 1.0000\n B B3 1.0 0.33318 0.0 0.548904 1.0000\n B B4 1.0 0.667102 0.0 0.881909 1.0000\n B B5 1.0 0.666732 0.0 0.21606700000000004 1.0000\n B B6 1.0 0.66682 0.0 0.548904 1.0000\n B B7 1.0 0.49999999999999994 0.8328040000000001 0.049162000000000004 1.0000\n B B8 1.0 0.49999999999999994 0.830716 0.383357 1.0000\n B B9 1.0 0.49999999999999994 0.8313050000000001 0.7165410000000001 1.0000\n B B10 1.0 0.49999999999999994 0.167196 0.049162000000000004 1.0000\n B B11 1.0 0.49999999999999994 0.169284 0.383357 1.0000\n B B12 1.0 0.49999999999999994 0.168695 0.7165410000000001 1.0000\n B B13 1.0 0.167196 0.49999999999999994 0.9508380000000001 1.0000\n B B14 1.0 0.168695 0.49999999999999994 0.283459 1.0000\n B B15 1.0 0.169284 0.49999999999999994 0.616643 1.0000\n B B16 1.0 0.8328040000000001 0.49999999999999994 0.9508380000000001 1.0000\n B B17 1.0 0.8313050000000001 0.49999999999999994 0.283459 1.0000\n B B18 1.0 0.830716 0.49999999999999994 0.616643 1.0000\n B B19 1.0 0.0 0.666732 0.783933 1.0000\n B B20 1.0 0.0 0.667102 0.11809100000000002 1.0000\n B B21 1.0 0.0 0.66682 0.45109600000000005 1.0000\n B B22 1.0 0.0 0.333268 0.783933 1.0000\n B B23 1.0 0.0 0.332898 0.11809100000000002 1.0000\n B B24 1.0 0.0 0.33318 0.45109600000000005 1.0000\n Rh Rh1 1.0 0.74797 0.0 0.7848000000000002 1.0000\n Rh Rh2 1.0 0.748006 0.0 0.117449 1.0000\n Rh Rh3 1.0 0.747202 0.0 0.451476 1.0000\n Rh Rh4 1.0 0.25203 0.0 0.7848000000000002 1.0000\n Rh Rh5 1.0 0.251994 0.0 0.117449 1.0000\n Rh Rh6 1.0 0.252798 0.0 0.451476 1.0000\n Rh Rh7 1.0 0.49999999999999994 0.24785600000000002 0.950373 1.0000\n Rh Rh8 1.0 0.49999999999999994 0.250074 0.284123 1.0000\n Rh Rh9 1.0 0.49999999999999994 0.24995300000000004 0.617229 1.0000\n Rh Rh10 1.0 0.49999999999999994 0.7521440000000001 0.950373 1.0000\n Rh Rh11 1.0 0.49999999999999994 0.749926 0.284123 1.0000\n Rh Rh12 1.0 0.49999999999999994 0.7500470000000001 0.617229 1.0000\n Rh Rh13 1.0 0.7521440000000001 0.49999999999999994 0.049627 1.0000\n Rh Rh14 1.0 0.7500470000000001 0.49999999999999994 0.382771 1.0000\n Rh Rh15 1.0 0.749926 0.49999999999999994 0.715877 1.0000\n Rh Rh16 1.0 0.24785600000000002 0.49999999999999994 0.049627 1.0000\n Rh Rh17 1.0 0.24995300000000004 0.49999999999999994 0.382771 1.0000\n Rh Rh18 1.0 0.250074 0.49999999999999994 0.715877 1.0000\n Rh Rh19 1.0 0.0 0.251994 0.882551 1.0000\n Rh Rh20 1.0 0.0 0.25203 0.21520000000000003 1.0000\n Rh Rh21 1.0 0.0 0.252798 0.548524 1.0000\n Rh Rh22 1.0 0.0 0.748006 0.882551 1.0000\n Rh Rh23 1.0 0.0 0.74797 0.21520000000000003 1.0000\n Rh Rh24 1.0 0.0 0.747202 0.548524 1.0000\n Pu Pu1 1.0 0.6805351040000001 0.59409062 0.23903057600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ded95694-10d9-4cc2-8c96-666b3bed002d", "mp_id": "mp-555792", "action_prompt": "Insert a Re atom in the line between atoms at indices 16 and 8, and the inserted atom must be 2.33 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Os4O12\n_chemical_formula_sum \"Na2 Os4 O12\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Os4O12Re\n_chemical_formula_sum \"Na2 Os4 O12 Re1\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n Re Re1 1.0 0.36781393999999973 0.308426 0.691574 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf7f86ff-1366-4110-b3eb-be3cc5dc2267", "mp_id": "mp-613620", "action_prompt": "Insert a Bk atom in the line between atoms at indices 23 and 16, and the inserted atom must be 3.22 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rh16O24\n_chemical_formula_sum \"Rh16 O24\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rh16O24Bk\n_chemical_formula_sum \"Rh16 O24 Bk1\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n Bk Bk1 1.0 0.5587998512 0.30211796112000006 0.35370417552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "713e07cb-03b6-4ce3-af0b-8d2478e359d3", "mp_id": "mp-1195683", "action_prompt": "Insert a Np atom in the line between atoms at indices 46 and 37, and the inserted atom must be 1.49 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Lu2H8C8O28\n_chemical_formula_sum \"Na10 Lu2 H8 C8 O28\"\n_cell_length_a 7.645634\n_cell_length_b 7.645634\n_cell_length_c 11.670033\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Na Na2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na3 1.0 0.31866 0.823807 0.7077580000000001 1.0000\n Na Na4 1.0 0.81866 0.676193 0.792242 1.0000\n Na Na5 1.0 0.68134 0.17619299999999996 0.7077580000000001 1.0000\n Na Na6 1.0 0.18133999999999992 0.323807 0.792242 1.0000\n Na Na7 1.0 0.823807 0.68134 0.29224200000000006 1.0000\n Na Na8 1.0 0.676193 0.18133999999999992 0.207758 1.0000\n Na Na9 1.0 0.17619299999999996 0.31866 0.29224200000000006 1.0000\n Na Na10 1.0 0.323807 0.81866 0.207758 1.0000\n Lu Lu1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Lu Lu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.579007 0.934845 0.8829710000000002 1.0000\n H H2 1.0 0.07900699999999995 0.565155 0.617029 1.0000\n H H3 1.0 0.420993 0.065155 0.8829710000000002 1.0000\n H H4 1.0 0.920993 0.43484499999999987 0.617029 1.0000\n H H5 1.0 0.934845 0.420993 0.117029 1.0000\n H H6 1.0 0.565155 0.920993 0.382971 1.0000\n H H7 1.0 0.065155 0.579007 0.117029 1.0000\n H H8 1.0 0.43484499999999987 0.07900699999999995 0.382971 1.0000\n C C1 1.0 0.31990999999999986 0.21575399999999992 0.578072 1.0000\n C C2 1.0 0.81991 0.28424599999999983 0.921928 1.0000\n C C3 1.0 0.68009 0.7842459999999997 0.578072 1.0000\n C C4 1.0 0.18008999999999992 0.7157539999999997 0.921928 1.0000\n C C5 1.0 0.21575399999999992 0.68009 0.4219280000000001 1.0000\n C C6 1.0 0.28424599999999983 0.18008999999999992 0.078072 1.0000\n C C7 1.0 0.7842459999999997 0.31990999999999986 0.4219280000000001 1.0000\n C C8 1.0 0.7157539999999997 0.81991 0.078072 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.8308 1.0000\n O O2 1.0 0.0 0.4999999999999998 0.6692 1.0000\n O O3 1.0 0.0 0.4999999999999998 0.1692 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.33080000000000004 1.0000\n O O5 1.0 0.2488579999999999 0.664417 0.532868 1.0000\n O O6 1.0 0.748858 0.835583 0.9671320000000001 1.0000\n O O7 1.0 0.751142 0.335583 0.532868 1.0000\n O O8 1.0 0.251142 0.164417 0.9671320000000001 1.0000\n O O9 1.0 0.664417 0.751142 0.46713200000000016 1.0000\n O O10 1.0 0.835583 0.251142 0.03286800000000001 1.0000\n O O11 1.0 0.335583 0.2488579999999999 0.46713200000000016 1.0000\n O O12 1.0 0.164417 0.748858 0.03286800000000001 1.0000\n O O13 1.0 0.406503 0.3234509999999998 0.645727 1.0000\n O O14 1.0 0.906503 0.176549 0.8542730000000002 1.0000\n O O15 1.0 0.593497 0.6765489999999997 0.645727 1.0000\n O O16 1.0 0.093497 0.823451 0.8542730000000002 1.0000\n O O17 1.0 0.3234509999999998 0.593497 0.354273 1.0000\n O O18 1.0 0.176549 0.093497 0.145727 1.0000\n O O19 1.0 0.6765489999999997 0.406503 0.354273 1.0000\n O O20 1.0 0.823451 0.906503 0.145727 1.0000\n O O21 1.0 0.227346 0.092241 0.617649 1.0000\n O O22 1.0 0.7273459999999997 0.407759 0.8823510000000001 1.0000\n O O23 1.0 0.7726539999999996 0.9077589999999996 0.617649 1.0000\n O O24 1.0 0.27265399999999984 0.592241 0.8823510000000001 1.0000\n O O25 1.0 0.092241 0.7726539999999996 0.382351 1.0000\n O O26 1.0 0.407759 0.27265399999999984 0.11764900000000002 1.0000\n O O27 1.0 0.9077589999999996 0.227346 0.382351 1.0000\n O O28 1.0 0.592241 0.7273459999999997 0.11764900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Lu2H8C8O28Np\n_chemical_formula_sum \"Na10 Lu2 H8 C8 O28 Np1\"\n_cell_length_a 7.645634\n_cell_length_b 7.645634\n_cell_length_c 11.670033\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Na Na2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na3 1.0 0.31866 0.823807 0.7077580000000001 1.0000\n Na Na4 1.0 0.81866 0.676193 0.792242 1.0000\n Na Na5 1.0 0.68134 0.17619299999999996 0.7077580000000001 1.0000\n Na Na6 1.0 0.18133999999999992 0.323807 0.792242 1.0000\n Na Na7 1.0 0.823807 0.68134 0.29224200000000006 1.0000\n Na Na8 1.0 0.676193 0.18133999999999992 0.207758 1.0000\n Na Na9 1.0 0.17619299999999996 0.31866 0.29224200000000006 1.0000\n Na Na10 1.0 0.323807 0.81866 0.207758 1.0000\n Lu Lu1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Lu Lu2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.579007 0.934845 0.8829710000000002 1.0000\n H H2 1.0 0.07900699999999995 0.565155 0.617029 1.0000\n H H3 1.0 0.420993 0.065155 0.8829710000000002 1.0000\n H H4 1.0 0.920993 0.43484499999999987 0.617029 1.0000\n H H5 1.0 0.934845 0.420993 0.117029 1.0000\n H H6 1.0 0.565155 0.920993 0.382971 1.0000\n H H7 1.0 0.065155 0.579007 0.117029 1.0000\n H H8 1.0 0.43484499999999987 0.07900699999999995 0.382971 1.0000\n C C1 1.0 0.31990999999999986 0.21575399999999992 0.578072 1.0000\n C C2 1.0 0.81991 0.28424599999999983 0.921928 1.0000\n C C3 1.0 0.68009 0.7842459999999997 0.578072 1.0000\n C C4 1.0 0.18008999999999992 0.7157539999999997 0.921928 1.0000\n C C5 1.0 0.21575399999999992 0.68009 0.4219280000000001 1.0000\n C C6 1.0 0.28424599999999983 0.18008999999999992 0.078072 1.0000\n C C7 1.0 0.7842459999999997 0.31990999999999986 0.4219280000000001 1.0000\n C C8 1.0 0.7157539999999997 0.81991 0.078072 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.8308 1.0000\n O O2 1.0 0.0 0.4999999999999998 0.6692 1.0000\n O O3 1.0 0.0 0.4999999999999998 0.1692 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.33080000000000004 1.0000\n O O5 1.0 0.2488579999999999 0.664417 0.532868 1.0000\n O O6 1.0 0.748858 0.835583 0.9671320000000001 1.0000\n O O7 1.0 0.751142 0.335583 0.532868 1.0000\n O O8 1.0 0.251142 0.164417 0.9671320000000001 1.0000\n O O9 1.0 0.664417 0.751142 0.46713200000000016 1.0000\n O O10 1.0 0.835583 0.251142 0.03286800000000001 1.0000\n O O11 1.0 0.335583 0.2488579999999999 0.46713200000000016 1.0000\n O O12 1.0 0.164417 0.748858 0.03286800000000001 1.0000\n O O13 1.0 0.406503 0.3234509999999998 0.645727 1.0000\n O O14 1.0 0.906503 0.176549 0.8542730000000002 1.0000\n O O15 1.0 0.593497 0.6765489999999997 0.645727 1.0000\n O O16 1.0 0.093497 0.823451 0.8542730000000002 1.0000\n O O17 1.0 0.3234509999999998 0.593497 0.354273 1.0000\n O O18 1.0 0.176549 0.093497 0.145727 1.0000\n O O19 1.0 0.6765489999999997 0.406503 0.354273 1.0000\n O O20 1.0 0.823451 0.906503 0.145727 1.0000\n O O21 1.0 0.227346 0.092241 0.617649 1.0000\n O O22 1.0 0.7273459999999997 0.407759 0.8823510000000001 1.0000\n O O23 1.0 0.7726539999999996 0.9077589999999996 0.617649 1.0000\n O O24 1.0 0.27265399999999984 0.592241 0.8823510000000001 1.0000\n O O25 1.0 0.092241 0.7726539999999996 0.382351 1.0000\n O O26 1.0 0.407759 0.27265399999999984 0.11764900000000002 1.0000\n O O27 1.0 0.9077589999999996 0.227346 0.382351 1.0000\n O O28 1.0 0.592241 0.7273459999999997 0.11764900000000002 1.0000\n Np Np1 1.0 0.7339602739999999 0.350417679 0.23824579499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49d5b588-046d-4d87-9ad5-db97d29196b4", "mp_id": "mp-753883", "action_prompt": "Insert a Cn atom in the line between atoms at indices 11 and 10, and the inserted atom must be 3.14 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Bi2O9\n_chemical_formula_sum \"La4 Bi2 O9\"\n_cell_length_a 5.848957\n_cell_length_b 5.85465833\n_cell_length_c 9.236225210000002\n_cell_angle_alpha 107.93200039\n_cell_angle_beta 93.52215625\n_cell_angle_gamma 91.30189329999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.479866 0.510131 0.00144 1.0000\n La La2 1.0 0.015530999999999998 0.652399 0.294945 1.0000\n La La3 1.0 0.50532 0.826014 0.6381819999999998 1.0000\n La La4 1.0 0.4575300000000001 0.149111 0.283016 1.0000\n Bi Bi1 1.0 0.9278739999999999 0.996487 0.017087 1.0000\n Bi Bi2 1.0 0.07588899999999998 0.24319699999999997 0.607407 1.0000\n O O1 1.0 0.7400780000000001 0.852264 0.167705 1.0000\n O O2 1.0 0.23337900000000003 0.338126 0.147 1.0000\n O O3 1.0 0.80298 0.9326379999999997 0.519565 1.0000\n O O4 1.0 0.728569 0.334462 0.152469 1.0000\n O O5 1.0 0.273829 0.482851 0.491227 1.0000\n O O6 1.0 0.218854 0.815826 0.112329 1.0000\n O O7 1.0 0.267892 0.9787780000000001 0.453805 1.0000\n O O8 1.0 0.682719 0.7108959999999999 0.8375539999999998 1.0000\n O O9 1.0 0.318687 0.184156 0.780936 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Bi2O9Cn\n_chemical_formula_sum \"La4 Bi2 O9 Cn1\"\n_cell_length_a 5.848957\n_cell_length_b 5.85465833\n_cell_length_c 9.236225210000002\n_cell_angle_alpha 107.93200039\n_cell_angle_beta 93.52215625\n_cell_angle_gamma 91.30189329999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.479866 0.510131 0.00144 1.0000\n La La2 1.0 0.015530999999999998 0.652399 0.294945 1.0000\n La La3 1.0 0.50532 0.826014 0.6381819999999998 1.0000\n La La4 1.0 0.4575300000000001 0.149111 0.283016 1.0000\n Bi Bi1 1.0 0.9278739999999999 0.996487 0.017087 1.0000\n Bi Bi2 1.0 0.07588899999999998 0.24319699999999997 0.607407 1.0000\n O O1 1.0 0.7400780000000001 0.852264 0.167705 1.0000\n O O2 1.0 0.23337900000000003 0.338126 0.147 1.0000\n O O3 1.0 0.80298 0.9326379999999997 0.519565 1.0000\n O O4 1.0 0.728569 0.334462 0.152469 1.0000\n O O5 1.0 0.273829 0.482851 0.491227 1.0000\n O O6 1.0 0.218854 0.815826 0.112329 1.0000\n O O7 1.0 0.267892 0.9787780000000001 0.453805 1.0000\n O O8 1.0 0.682719 0.7108959999999999 0.8375539999999998 1.0000\n O O9 1.0 0.318687 0.184156 0.780936 1.0000\n Cn Cn1 1.0 0.257281525 0.5830764749999999 0.377178702 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43bcc62a-075b-40ac-961c-35c1ced8bb08", "mp_id": "mp-1031226", "action_prompt": "Insert a Sn atom in the line between atoms at indices 1 and 5, and the inserted atom must be 2.57 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbMg6TiO8\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbMg6TiO8Sn\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8 Sn1\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.20558824533 0.4999999999999999 0.09649999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42aed6f4-6e9d-43f2-a012-7c09a89ad2a6", "mp_id": "mp-1238897", "action_prompt": "Insert a Bk atom in the line between atoms at indices 22 and 15, and the inserted atom must be 4.01 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16Bk\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16 Bk1\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n Bk Bk1 1.0 0.375375595 0.3326774420000001 0.3729658480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1973c94-fab0-4b5b-a434-1b80e3406e7a", "mp_id": "mp-1182886", "action_prompt": "Insert a Os atom in the line between atoms at indices 1 and 11, and the inserted atom must be 3.33 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8O24\n_chemical_formula_sum \"Al8 O24\"\n_cell_length_a 5.430238\n_cell_length_b 8.937896\n_cell_length_c 12.15981255\n_cell_angle_alpha 49.744131579999994\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9905530000000001 0.833076 0.667423 1.0000\n Al Al2 1.0 0.509447 0.833076 0.167423 1.0000\n Al Al3 1.0 0.009447 0.16692399999999996 0.332577 1.0000\n Al Al4 1.0 0.490553 0.16692400000000002 0.832577 1.0000\n Al Al5 1.0 0.491473 0.667787 0.832677 1.0000\n Al Al6 1.0 0.008527 0.667787 0.332677 1.0000\n Al Al7 1.0 0.508527 0.332213 0.167323 1.0000\n Al Al8 1.0 0.991473 0.332213 0.667323 1.0000\n O O1 1.0 0.292928 0.7150839999999999 0.686149 1.0000\n O O2 1.0 0.207072 0.715084 0.186149 1.0000\n O O3 1.0 0.707072 0.28491599999999995 0.313851 1.0000\n O O4 1.0 0.792928 0.2849160000000001 0.813851 1.0000\n O O5 1.0 0.8125490000000001 0.217672 0.184021 1.0000\n O O6 1.0 0.6874510000000001 0.21767199999999998 0.684021 1.0000\n O O7 1.0 0.18745100000000003 0.782328 0.815979 1.0000\n O O8 1.0 0.312549 0.7823279999999999 0.315979 1.0000\n O O9 1.0 0.389534 0.4113570000000001 0.9912839999999999 1.0000\n O O10 1.0 0.110466 0.41135700000000014 0.49128399999999994 1.0000\n O O11 1.0 0.610466 0.588643 0.008716 1.0000\n O O12 1.0 0.8895340000000002 0.588643 0.508716 1.0000\n O O13 1.0 0.891259 0.914277 0.487606 1.0000\n O O14 1.0 0.608741 0.914277 0.987606 1.0000\n O O15 1.0 0.108741 0.08572299999999997 0.512394 1.0000\n O O16 1.0 0.3912590000000001 0.085723 0.012394 1.0000\n O O17 1.0 0.7940240000000001 0.608039 0.793416 1.0000\n O O18 1.0 0.7059760000000002 0.608039 0.293416 1.0000\n O O19 1.0 0.205976 0.391961 0.206584 1.0000\n O O20 1.0 0.294024 0.391961 0.706584 1.0000\n O O21 1.0 0.31438 0.10632999999999997 0.296277 1.0000\n O O22 1.0 0.18562000000000003 0.10633000000000006 0.796277 1.0000\n O O23 1.0 0.68562 0.89367 0.703723 1.0000\n O O24 1.0 0.81438 0.8936700000000001 0.203723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8O24Os\n_chemical_formula_sum \"Al8 O24 Os1\"\n_cell_length_a 5.430238\n_cell_length_b 8.937896\n_cell_length_c 12.15981255\n_cell_angle_alpha 49.744131579999994\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9905530000000001 0.833076 0.667423 1.0000\n Al Al2 1.0 0.509447 0.833076 0.167423 1.0000\n Al Al3 1.0 0.009447 0.16692399999999996 0.332577 1.0000\n Al Al4 1.0 0.490553 0.16692400000000002 0.832577 1.0000\n Al Al5 1.0 0.491473 0.667787 0.832677 1.0000\n Al Al6 1.0 0.008527 0.667787 0.332677 1.0000\n Al Al7 1.0 0.508527 0.332213 0.167323 1.0000\n Al Al8 1.0 0.991473 0.332213 0.667323 1.0000\n O O1 1.0 0.292928 0.7150839999999999 0.686149 1.0000\n O O2 1.0 0.207072 0.715084 0.186149 1.0000\n O O3 1.0 0.707072 0.28491599999999995 0.313851 1.0000\n O O4 1.0 0.792928 0.2849160000000001 0.813851 1.0000\n O O5 1.0 0.8125490000000001 0.217672 0.184021 1.0000\n O O6 1.0 0.6874510000000001 0.21767199999999998 0.684021 1.0000\n O O7 1.0 0.18745100000000003 0.782328 0.815979 1.0000\n O O8 1.0 0.312549 0.7823279999999999 0.315979 1.0000\n O O9 1.0 0.389534 0.4113570000000001 0.9912839999999999 1.0000\n O O10 1.0 0.110466 0.41135700000000014 0.49128399999999994 1.0000\n O O11 1.0 0.610466 0.588643 0.008716 1.0000\n O O12 1.0 0.8895340000000002 0.588643 0.508716 1.0000\n O O13 1.0 0.891259 0.914277 0.487606 1.0000\n O O14 1.0 0.608741 0.914277 0.987606 1.0000\n O O15 1.0 0.108741 0.08572299999999997 0.512394 1.0000\n O O16 1.0 0.3912590000000001 0.085723 0.012394 1.0000\n O O17 1.0 0.7940240000000001 0.608039 0.793416 1.0000\n O O18 1.0 0.7059760000000002 0.608039 0.293416 1.0000\n O O19 1.0 0.205976 0.391961 0.206584 1.0000\n O O20 1.0 0.294024 0.391961 0.706584 1.0000\n O O21 1.0 0.31438 0.10632999999999997 0.296277 1.0000\n O O22 1.0 0.18562000000000003 0.10633000000000006 0.796277 1.0000\n O O23 1.0 0.68562 0.89367 0.703723 1.0000\n O O24 1.0 0.81438 0.8936700000000001 0.203723 1.0000\n Os Os1 1.0 0.661676297 0.5387140800000002 0.514554836 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6054dec-4ea2-4bbb-b10b-83745b4b1ecb", "mp_id": "mp-780571", "action_prompt": "Insert a K atom in the line between atoms at indices 3 and 2, and the inserted atom must be 0.64 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn8B8O24\n_chemical_formula_sum \"Li6 Mn8 B8 O24\"\n_cell_length_a 6.192752\n_cell_length_b 9.07713544\n_cell_length_c 9.67224295\n_cell_angle_alpha 78.03873525\n_cell_angle_beta 80.14275177\n_cell_angle_gamma 72.81904888000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.319216 0.618734 0.9988560000000001 1.0000\n Li Li2 1.0 0.41387 0.8927020000000001 0.24251899999999998 1.0000\n Li Li3 1.0 0.18577099999999996 0.38216700000000003 0.500123 1.0000\n Li Li4 1.0 0.814229 0.617833 0.499877 1.0000\n Li Li5 1.0 0.58613 0.107298 0.7574810000000001 1.0000\n Li Li6 1.0 0.6807839999999998 0.381266 0.001144 1.0000\n Mn Mn1 1.0 0.012050999999999992 0.812184 0.22331 1.0000\n Mn Mn2 1.0 0.21830600000000006 0.707431 0.53338 1.0000\n Mn Mn3 1.0 0.735228 0.708884 0.020722000000000004 1.0000\n Mn Mn4 1.0 0.535324 0.795551 0.716301 1.0000\n Mn Mn5 1.0 0.4646759999999999 0.20444900000000002 0.283699 1.0000\n Mn Mn6 1.0 0.2647720000000001 0.291116 0.9792779999999999 1.0000\n Mn Mn7 1.0 0.7816940000000001 0.292569 0.46662 1.0000\n Mn Mn8 1.0 0.9879489999999997 0.18781599999999998 0.77669 1.0000\n B B1 1.0 0.04739899999999998 0.4703860000000001 0.232323 1.0000\n B B2 1.0 0.46609899999999993 0.540741 0.269267 1.0000\n B B3 1.0 0.286561 0.960548 0.970379 1.0000\n B B4 1.0 0.757598 0.966702 0.47733899999999996 1.0000\n B B5 1.0 0.24240199999999995 0.033297999999999994 0.522661 1.0000\n B B6 1.0 0.7134389999999999 0.039452 0.029621 1.0000\n B B7 1.0 0.5339009999999998 0.459259 0.730733 1.0000\n B B8 1.0 0.9526010000000001 0.529614 0.767677 1.0000\n O O1 1.0 0.186672 0.965684 0.106788 1.0000\n O O2 1.0 0.03876499999999999 0.6058519999999998 0.131513 1.0000\n O O3 1.0 0.25462099999999976 0.894142 0.622412 1.0000\n O O4 1.0 0.703376 0.90011 0.123686 1.0000\n O O5 1.0 0.3550749999999999 0.680126 0.319888 1.0000\n O O6 1.0 0.186374 0.32838 0.192809 1.0000\n O O7 1.0 0.06661499999999994 0.526018 0.6328350000000001 1.0000\n O O8 1.0 0.5705639999999998 0.535591 0.132197 1.0000\n O O9 1.0 0.6527549999999998 0.9770780000000001 0.613331 1.0000\n O O10 1.0 0.46134199999999975 0.398845 0.363364 1.0000\n O O11 1.0 0.11376900000000002 0.176143 0.560592 1.0000\n O O12 1.0 0.396063 0.8183919999999999 0.922598 1.0000\n O O13 1.0 0.603937 0.181608 0.077402 1.0000\n O O14 1.0 0.8862310000000002 0.823857 0.439408 1.0000\n O O15 1.0 0.5386580000000001 0.601155 0.636636 1.0000\n O O16 1.0 0.34724499999999997 0.022922 0.386669 1.0000\n O O17 1.0 0.429436 0.46440900000000007 0.8678030000000001 1.0000\n O O18 1.0 0.933385 0.473982 0.367165 1.0000\n O O19 1.0 0.8136259999999998 0.67162 0.807191 1.0000\n O O20 1.0 0.6449249999999999 0.319874 0.680112 1.0000\n O O21 1.0 0.29662399999999994 0.09988999999999998 0.8763140000000001 1.0000\n O O22 1.0 0.7453789999999999 0.105858 0.377588 1.0000\n O O23 1.0 0.9612350000000001 0.394148 0.868487 1.0000\n O O24 1.0 0.813328 0.03431599999999998 0.893212 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn8B8O24K\n_chemical_formula_sum \"Li6 Mn8 B8 O24 K1\"\n_cell_length_a 6.192752\n_cell_length_b 9.07713544\n_cell_length_c 9.67224295\n_cell_angle_alpha 78.03873525\n_cell_angle_beta 80.14275177\n_cell_angle_gamma 72.81904888000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.319216 0.618734 0.9988560000000001 1.0000\n Li Li2 1.0 0.41387 0.8927020000000001 0.24251899999999998 1.0000\n Li Li3 1.0 0.18577099999999996 0.38216700000000003 0.500123 1.0000\n Li Li4 1.0 0.814229 0.617833 0.499877 1.0000\n Li Li5 1.0 0.58613 0.107298 0.7574810000000001 1.0000\n Li Li6 1.0 0.6807839999999998 0.381266 0.001144 1.0000\n Mn Mn1 1.0 0.012050999999999992 0.812184 0.22331 1.0000\n Mn Mn2 1.0 0.21830600000000006 0.707431 0.53338 1.0000\n Mn Mn3 1.0 0.735228 0.708884 0.020722000000000004 1.0000\n Mn Mn4 1.0 0.535324 0.795551 0.716301 1.0000\n Mn Mn5 1.0 0.4646759999999999 0.20444900000000002 0.283699 1.0000\n Mn Mn6 1.0 0.2647720000000001 0.291116 0.9792779999999999 1.0000\n Mn Mn7 1.0 0.7816940000000001 0.292569 0.46662 1.0000\n Mn Mn8 1.0 0.9879489999999997 0.18781599999999998 0.77669 1.0000\n B B1 1.0 0.04739899999999998 0.4703860000000001 0.232323 1.0000\n B B2 1.0 0.46609899999999993 0.540741 0.269267 1.0000\n B B3 1.0 0.286561 0.960548 0.970379 1.0000\n B B4 1.0 0.757598 0.966702 0.47733899999999996 1.0000\n B B5 1.0 0.24240199999999995 0.033297999999999994 0.522661 1.0000\n B B6 1.0 0.7134389999999999 0.039452 0.029621 1.0000\n B B7 1.0 0.5339009999999998 0.459259 0.730733 1.0000\n B B8 1.0 0.9526010000000001 0.529614 0.767677 1.0000\n O O1 1.0 0.186672 0.965684 0.106788 1.0000\n O O2 1.0 0.03876499999999999 0.6058519999999998 0.131513 1.0000\n O O3 1.0 0.25462099999999976 0.894142 0.622412 1.0000\n O O4 1.0 0.703376 0.90011 0.123686 1.0000\n O O5 1.0 0.3550749999999999 0.680126 0.319888 1.0000\n O O6 1.0 0.186374 0.32838 0.192809 1.0000\n O O7 1.0 0.06661499999999994 0.526018 0.6328350000000001 1.0000\n O O8 1.0 0.5705639999999998 0.535591 0.132197 1.0000\n O O9 1.0 0.6527549999999998 0.9770780000000001 0.613331 1.0000\n O O10 1.0 0.46134199999999975 0.398845 0.363364 1.0000\n O O11 1.0 0.11376900000000002 0.176143 0.560592 1.0000\n O O12 1.0 0.396063 0.8183919999999999 0.922598 1.0000\n O O13 1.0 0.603937 0.181608 0.077402 1.0000\n O O14 1.0 0.8862310000000002 0.823857 0.439408 1.0000\n O O15 1.0 0.5386580000000001 0.601155 0.636636 1.0000\n O O16 1.0 0.34724499999999997 0.022922 0.386669 1.0000\n O O17 1.0 0.429436 0.46440900000000007 0.8678030000000001 1.0000\n O O18 1.0 0.933385 0.473982 0.367165 1.0000\n O O19 1.0 0.8136259999999998 0.67162 0.807191 1.0000\n O O20 1.0 0.6449249999999999 0.319874 0.680112 1.0000\n O O21 1.0 0.29662399999999994 0.09988999999999998 0.8763140000000001 1.0000\n O O22 1.0 0.7453789999999999 0.105858 0.377588 1.0000\n O O23 1.0 0.9612350000000001 0.394148 0.868487 1.0000\n O O24 1.0 0.813328 0.03431599999999998 0.893212 1.0000\n K K1 1.0 0.733157918 0.587432086 0.4999087340000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e9fef62-74d8-445f-8789-b7534eaf5e85", "mp_id": "mp-1210244", "action_prompt": "Insert a He atom in the line between atoms at indices 16 and 51, and the inserted atom must be 6.10 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr46Mg8Pt14\n_chemical_formula_sum \"Pr46 Mg8 Pt14\"\n_cell_length_a 10.22769297\n_cell_length_b 10.227692969999998\n_cell_length_c 23.10771016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.20600876000000007 0.4120175100000001 0.7202347100000001 1.0000\n Pr Pr2 1.0 0.20600875999999999 0.79399124 0.7202347100000001 1.0000\n Pr Pr3 1.0 0.79399124 0.5879824900000002 0.22023471000000003 1.0000\n Pr Pr4 1.0 0.58798249 0.79399124 0.7202347100000001 1.0000\n Pr Pr5 1.0 0.79399124 0.20600876 0.22023471000000003 1.0000\n Pr Pr6 1.0 0.4120175099999999 0.20600876 0.22023471000000003 1.0000\n Pr Pr7 1.0 0.79363401 0.58726802 0.9460349800000001 1.0000\n Pr Pr8 1.0 0.79363401 0.20636599 0.9460349800000001 1.0000\n Pr Pr9 1.0 0.20636599 0.41273198 0.44603498 1.0000\n Pr Pr10 1.0 0.41273198 0.20636599 0.9460349800000001 1.0000\n Pr Pr11 1.0 0.20636598999999986 0.79363401 0.44603498 1.0000\n Pr Pr12 1.0 0.5872680199999998 0.79363401 0.44603498 1.0000\n Pr Pr13 1.0 0.21182838 0.42365676 0.99026524 1.0000\n Pr Pr14 1.0 0.21182837999999996 0.78817162 0.99026524 1.0000\n Pr Pr15 1.0 0.78817162 0.57634324 0.49026524 1.0000\n Pr Pr16 1.0 0.57634324 0.78817162 0.99026524 1.0000\n Pr Pr17 1.0 0.78817162 0.21182838 0.49026524 1.0000\n Pr Pr18 1.0 0.42365676 0.21182838 0.49026524 1.0000\n Pr Pr19 1.0 0.8707575499999999 0.7415151 0.63523282 1.0000\n Pr Pr20 1.0 0.8707575499999999 0.12924245000000004 0.63523282 1.0000\n Pr Pr21 1.0 0.12924245000000004 0.2584849000000001 0.13523282 1.0000\n Pr Pr22 1.0 0.2584849 0.12924245000000004 0.63523282 1.0000\n Pr Pr23 1.0 0.1292424500000002 0.8707575500000003 0.13523282 1.0000\n Pr Pr24 1.0 0.7415151 0.8707575500000003 0.13523282 1.0000\n Pr Pr25 1.0 0.45636947999999994 0.91273897 0.85646623 1.0000\n Pr Pr26 1.0 0.45636947999999994 0.54363052 0.85646623 1.0000\n Pr Pr27 1.0 0.54363052 0.08726103 0.35646623 1.0000\n Pr Pr28 1.0 0.08726102999999995 0.54363052 0.85646623 1.0000\n Pr Pr29 1.0 0.54363052 0.45636948 0.35646623 1.0000\n Pr Pr30 1.0 0.9127389700000001 0.45636948 0.35646623 1.0000\n Pr Pr31 1.0 0.0 0.0 0.9986344500000002 1.0000\n Pr Pr32 1.0 0.0 0.0 0.49863445 1.0000\n Pr Pr33 1.0 0.4614776000000001 0.9229551900000001 0.58524549 1.0000\n Pr Pr34 1.0 0.46147760000000004 0.5385224 0.58524549 1.0000\n Pr Pr35 1.0 0.5385224 0.07704481 0.08524549 1.0000\n Pr Pr36 1.0 0.07704481000000002 0.5385224 0.58524549 1.0000\n Pr Pr37 1.0 0.5385224 0.4614776 0.08524549 1.0000\n Pr Pr38 1.0 0.92295519 0.4614776 0.08524549 1.0000\n Pr Pr39 1.0 0.79798866 0.59597733 0.78281977 1.0000\n Pr Pr40 1.0 0.79798866 0.20201134 0.78281977 1.0000\n Pr Pr41 1.0 0.20201133999999998 0.40402267 0.28281977 1.0000\n Pr Pr42 1.0 0.40402267 0.20201134 0.78281977 1.0000\n Pr Pr43 1.0 0.20201134000000018 0.7979886600000003 0.28281977 1.0000\n Pr Pr44 1.0 0.5959773300000001 0.7979886600000003 0.28281977 1.0000\n Pr Pr45 1.0 0.666667 0.333333 0.6429549000000001 1.0000\n Pr Pr46 1.0 0.333333 0.666667 0.1429549 1.0000\n Mg Mg1 1.0 0.0 0.0 0.74981413 1.0000\n Mg Mg2 1.0 0.0 0.0 0.24981413000000005 1.0000\n Mg Mg3 1.0 0.10599252999999999 0.21198507 0.86309336 1.0000\n Mg Mg4 1.0 0.10599252999999999 0.89400747 0.86309336 1.0000\n Mg Mg5 1.0 0.89400747 0.7880149300000002 0.36309336 1.0000\n Mg Mg6 1.0 0.7880149300000001 0.89400747 0.86309336 1.0000\n Mg Mg7 1.0 0.89400747 0.10599253000000003 0.36309336 1.0000\n Mg Mg8 1.0 0.21198507000000003 0.10599253000000003 0.36309336 1.0000\n Pt Pt1 1.0 0.52234114 0.04468229000000001 0.71023404 1.0000\n Pt Pt2 1.0 0.5223411400000001 0.4776588600000001 0.71023404 1.0000\n Pt Pt3 1.0 0.47765885999999996 0.95531771 0.21023404 1.0000\n Pt Pt4 1.0 0.9553177099999999 0.4776588600000001 0.71023404 1.0000\n Pt Pt5 1.0 0.47765885999999996 0.52234114 0.21023404 1.0000\n Pt Pt6 1.0 0.04468229000000001 0.52234114 0.21023404 1.0000\n Pt Pt7 1.0 0.666667 0.333333 0.8619565600000001 1.0000\n Pt Pt8 1.0 0.333333 0.666667 0.36195656 1.0000\n Pt Pt9 1.0 0.14339306 0.28678613 0.56482669 1.0000\n Pt Pt10 1.0 0.1433930600000001 0.85660694 0.56482669 1.0000\n Pt Pt11 1.0 0.85660694 0.7132138700000001 0.06482669 1.0000\n Pt Pt12 1.0 0.71321387 0.85660694 0.56482669 1.0000\n Pt Pt13 1.0 0.85660694 0.14339306 0.06482669 1.0000\n Pt Pt14 1.0 0.28678613 0.14339306 0.06482669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr46Mg8Pt14He\n_chemical_formula_sum \"Pr46 Mg8 Pt14 He1\"\n_cell_length_a 10.22769297\n_cell_length_b 10.227692969999998\n_cell_length_c 23.10771016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.20600876000000007 0.4120175100000001 0.7202347100000001 1.0000\n Pr Pr2 1.0 0.20600875999999999 0.79399124 0.7202347100000001 1.0000\n Pr Pr3 1.0 0.79399124 0.5879824900000002 0.22023471000000003 1.0000\n Pr Pr4 1.0 0.58798249 0.79399124 0.7202347100000001 1.0000\n Pr Pr5 1.0 0.79399124 0.20600876 0.22023471000000003 1.0000\n Pr Pr6 1.0 0.4120175099999999 0.20600876 0.22023471000000003 1.0000\n Pr Pr7 1.0 0.79363401 0.58726802 0.9460349800000001 1.0000\n Pr Pr8 1.0 0.79363401 0.20636599 0.9460349800000001 1.0000\n Pr Pr9 1.0 0.20636599 0.41273198 0.44603498 1.0000\n Pr Pr10 1.0 0.41273198 0.20636599 0.9460349800000001 1.0000\n Pr Pr11 1.0 0.20636598999999986 0.79363401 0.44603498 1.0000\n Pr Pr12 1.0 0.5872680199999998 0.79363401 0.44603498 1.0000\n Pr Pr13 1.0 0.21182838 0.42365676 0.99026524 1.0000\n Pr Pr14 1.0 0.21182837999999996 0.78817162 0.99026524 1.0000\n Pr Pr15 1.0 0.78817162 0.57634324 0.49026524 1.0000\n Pr Pr16 1.0 0.57634324 0.78817162 0.99026524 1.0000\n Pr Pr17 1.0 0.78817162 0.21182838 0.49026524 1.0000\n Pr Pr18 1.0 0.42365676 0.21182838 0.49026524 1.0000\n Pr Pr19 1.0 0.8707575499999999 0.7415151 0.63523282 1.0000\n Pr Pr20 1.0 0.8707575499999999 0.12924245000000004 0.63523282 1.0000\n Pr Pr21 1.0 0.12924245000000004 0.2584849000000001 0.13523282 1.0000\n Pr Pr22 1.0 0.2584849 0.12924245000000004 0.63523282 1.0000\n Pr Pr23 1.0 0.1292424500000002 0.8707575500000003 0.13523282 1.0000\n Pr Pr24 1.0 0.7415151 0.8707575500000003 0.13523282 1.0000\n Pr Pr25 1.0 0.45636947999999994 0.91273897 0.85646623 1.0000\n Pr Pr26 1.0 0.45636947999999994 0.54363052 0.85646623 1.0000\n Pr Pr27 1.0 0.54363052 0.08726103 0.35646623 1.0000\n Pr Pr28 1.0 0.08726102999999995 0.54363052 0.85646623 1.0000\n Pr Pr29 1.0 0.54363052 0.45636948 0.35646623 1.0000\n Pr Pr30 1.0 0.9127389700000001 0.45636948 0.35646623 1.0000\n Pr Pr31 1.0 0.0 0.0 0.9986344500000002 1.0000\n Pr Pr32 1.0 0.0 0.0 0.49863445 1.0000\n Pr Pr33 1.0 0.4614776000000001 0.9229551900000001 0.58524549 1.0000\n Pr Pr34 1.0 0.46147760000000004 0.5385224 0.58524549 1.0000\n Pr Pr35 1.0 0.5385224 0.07704481 0.08524549 1.0000\n Pr Pr36 1.0 0.07704481000000002 0.5385224 0.58524549 1.0000\n Pr Pr37 1.0 0.5385224 0.4614776 0.08524549 1.0000\n Pr Pr38 1.0 0.92295519 0.4614776 0.08524549 1.0000\n Pr Pr39 1.0 0.79798866 0.59597733 0.78281977 1.0000\n Pr Pr40 1.0 0.79798866 0.20201134 0.78281977 1.0000\n Pr Pr41 1.0 0.20201133999999998 0.40402267 0.28281977 1.0000\n Pr Pr42 1.0 0.40402267 0.20201134 0.78281977 1.0000\n Pr Pr43 1.0 0.20201134000000018 0.7979886600000003 0.28281977 1.0000\n Pr Pr44 1.0 0.5959773300000001 0.7979886600000003 0.28281977 1.0000\n Pr Pr45 1.0 0.666667 0.333333 0.6429549000000001 1.0000\n Pr Pr46 1.0 0.333333 0.666667 0.1429549 1.0000\n Mg Mg1 1.0 0.0 0.0 0.74981413 1.0000\n Mg Mg2 1.0 0.0 0.0 0.24981413000000005 1.0000\n Mg Mg3 1.0 0.10599252999999999 0.21198507 0.86309336 1.0000\n Mg Mg4 1.0 0.10599252999999999 0.89400747 0.86309336 1.0000\n Mg Mg5 1.0 0.89400747 0.7880149300000002 0.36309336 1.0000\n Mg Mg6 1.0 0.7880149300000001 0.89400747 0.86309336 1.0000\n Mg Mg7 1.0 0.89400747 0.10599253000000003 0.36309336 1.0000\n Mg Mg8 1.0 0.21198507000000003 0.10599253000000003 0.36309336 1.0000\n Pt Pt1 1.0 0.52234114 0.04468229000000001 0.71023404 1.0000\n Pt Pt2 1.0 0.5223411400000001 0.4776588600000001 0.71023404 1.0000\n Pt Pt3 1.0 0.47765885999999996 0.95531771 0.21023404 1.0000\n Pt Pt4 1.0 0.9553177099999999 0.4776588600000001 0.71023404 1.0000\n Pt Pt5 1.0 0.47765885999999996 0.52234114 0.21023404 1.0000\n Pt Pt6 1.0 0.04468229000000001 0.52234114 0.21023404 1.0000\n Pt Pt7 1.0 0.666667 0.333333 0.8619565600000001 1.0000\n Pt Pt8 1.0 0.333333 0.666667 0.36195656 1.0000\n Pt Pt9 1.0 0.14339306 0.28678613 0.56482669 1.0000\n Pt Pt10 1.0 0.1433930600000001 0.85660694 0.56482669 1.0000\n Pt Pt11 1.0 0.85660694 0.7132138700000001 0.06482669 1.0000\n Pt Pt12 1.0 0.71321387 0.85660694 0.56482669 1.0000\n Pt Pt13 1.0 0.85660694 0.14339306 0.06482669 1.0000\n Pt Pt14 1.0 0.28678613 0.14339306 0.06482669 1.0000\n He He1 1.0 0.7880854405 0.5870268795000001 0.6953207060000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f1f9fa7-c21d-47a7-94d3-5e48dd5cf05e", "mp_id": "mp-1094113", "action_prompt": "Insert a Rh atom in the line between atoms at indices 4 and 10, and the inserted atom must be 2.88 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4V8P8O36\n_chemical_formula_sum \"Na4 V8 P8 O36\"\n_cell_length_a 6.453138\n_cell_length_b 7.676809\n_cell_length_c 14.065464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.8894550000000003 0.7791150000000001 1.0000\n Na Na2 1.0 0.75 0.610545 0.279115 1.0000\n Na Na3 1.0 0.24999999999999992 0.38945500000000016 0.7208850000000003 1.0000\n Na Na4 1.0 0.24999999999999992 0.11054500000000005 0.22088500000000008 1.0000\n V V1 1.0 0.75 0.349364 0.880871 1.0000\n V V2 1.0 0.24999999999999992 0.6506360000000003 0.11912900000000004 1.0000\n V V3 1.0 0.24999999999999992 0.8493640000000003 0.619129 1.0000\n V V4 1.0 0.75 0.15063600000000008 0.380871 1.0000\n V V5 1.0 0.49999999999999983 0.0 0.0 1.0000\n V V6 1.0 0.49999999999999983 0.5 0.5 1.0000\n V V7 1.0 0.0 0.5 0.5 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999992 0.352757 0.9384170000000001 1.0000\n P P2 1.0 0.75 0.647243 0.06158300000000001 1.0000\n P P3 1.0 0.75 0.8527570000000001 0.561583 1.0000\n P P4 1.0 0.24999999999999992 0.1472430000000001 0.43841700000000017 1.0000\n P P5 1.0 0.75 0.3899770000000002 0.692022 1.0000\n P P6 1.0 0.75 0.11002300000000004 0.192022 1.0000\n P P7 1.0 0.24999999999999992 0.889977 0.807978 1.0000\n P P8 1.0 0.24999999999999992 0.6100230000000003 0.30797800000000014 1.0000\n O O1 1.0 0.053461 0.6017870000000003 0.3714990000000002 1.0000\n O O2 1.0 0.5534609999999999 0.39821300000000015 0.6285010000000001 1.0000\n O O3 1.0 0.9465389999999997 0.10178700000000004 0.128501 1.0000\n O O4 1.0 0.446539 0.898213 0.8714990000000004 1.0000\n O O5 1.0 0.9465389999999997 0.39821300000000015 0.6285010000000001 1.0000\n O O6 1.0 0.446539 0.6017870000000003 0.3714990000000002 1.0000\n O O7 1.0 0.053461 0.898213 0.8714990000000004 1.0000\n O O8 1.0 0.5534609999999999 0.10178700000000004 0.128501 1.0000\n O O9 1.0 0.24999999999999992 0.334027 0.4835730000000001 1.0000\n O O10 1.0 0.75 0.665973 0.516427 1.0000\n O O11 1.0 0.75 0.8340270000000003 0.016427 1.0000\n O O12 1.0 0.24999999999999992 0.165973 0.9835730000000004 1.0000\n O O13 1.0 0.75 0.142261 0.9448360000000003 1.0000\n O O14 1.0 0.24999999999999992 0.8577390000000004 0.055164 1.0000\n O O15 1.0 0.24999999999999992 0.642261 0.555164 1.0000\n O O16 1.0 0.75 0.35773900000000014 0.4448360000000001 1.0000\n O O17 1.0 0.75 0.22174100000000008 0.7546460000000004 1.0000\n O O18 1.0 0.24999999999999992 0.7782590000000004 0.24535400000000007 1.0000\n O O19 1.0 0.24999999999999992 0.721741 0.7453540000000001 1.0000\n O O20 1.0 0.75 0.27825900000000015 0.254646 1.0000\n O O21 1.0 0.441385 0.130499 0.37410800000000005 1.0000\n O O22 1.0 0.9413849999999999 0.8695010000000003 0.625892 1.0000\n O O23 1.0 0.5586149999999999 0.630499 0.12589200000000003 1.0000\n O O24 1.0 0.05861499999999999 0.3695010000000002 0.874108 1.0000\n O O25 1.0 0.5586149999999999 0.8695010000000003 0.625892 1.0000\n O O26 1.0 0.05861499999999999 0.130499 0.37410800000000005 1.0000\n O O27 1.0 0.441385 0.3695010000000002 0.874108 1.0000\n O O28 1.0 0.9413849999999999 0.630499 0.12589200000000003 1.0000\n O O29 1.0 0.75 0.515889 0.9802420000000003 1.0000\n O O30 1.0 0.24999999999999992 0.032641 0.7296960000000002 1.0000\n O O31 1.0 0.24999999999999992 0.4673590000000002 0.22969600000000007 1.0000\n O O32 1.0 0.75 0.532641 0.7703040000000003 1.0000\n O O33 1.0 0.75 0.9841110000000003 0.48024200000000006 1.0000\n O O34 1.0 0.24999999999999992 0.015889 0.519758 1.0000\n O O35 1.0 0.24999999999999992 0.4841110000000002 0.019758000000000005 1.0000\n O O36 1.0 0.75 0.9673590000000003 0.270304 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4V8P8O36Rh\n_chemical_formula_sum \"Na4 V8 P8 O36 Rh1\"\n_cell_length_a 6.453138\n_cell_length_b 7.676809\n_cell_length_c 14.065464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.8894550000000003 0.7791150000000001 1.0000\n Na Na2 1.0 0.75 0.610545 0.279115 1.0000\n Na Na3 1.0 0.24999999999999992 0.38945500000000016 0.7208850000000003 1.0000\n Na Na4 1.0 0.24999999999999992 0.11054500000000005 0.22088500000000008 1.0000\n V V1 1.0 0.75 0.349364 0.880871 1.0000\n V V2 1.0 0.24999999999999992 0.6506360000000003 0.11912900000000004 1.0000\n V V3 1.0 0.24999999999999992 0.8493640000000003 0.619129 1.0000\n V V4 1.0 0.75 0.15063600000000008 0.380871 1.0000\n V V5 1.0 0.49999999999999983 0.0 0.0 1.0000\n V V6 1.0 0.49999999999999983 0.5 0.5 1.0000\n V V7 1.0 0.0 0.5 0.5 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999992 0.352757 0.9384170000000001 1.0000\n P P2 1.0 0.75 0.647243 0.06158300000000001 1.0000\n P P3 1.0 0.75 0.8527570000000001 0.561583 1.0000\n P P4 1.0 0.24999999999999992 0.1472430000000001 0.43841700000000017 1.0000\n P P5 1.0 0.75 0.3899770000000002 0.692022 1.0000\n P P6 1.0 0.75 0.11002300000000004 0.192022 1.0000\n P P7 1.0 0.24999999999999992 0.889977 0.807978 1.0000\n P P8 1.0 0.24999999999999992 0.6100230000000003 0.30797800000000014 1.0000\n O O1 1.0 0.053461 0.6017870000000003 0.3714990000000002 1.0000\n O O2 1.0 0.5534609999999999 0.39821300000000015 0.6285010000000001 1.0000\n O O3 1.0 0.9465389999999997 0.10178700000000004 0.128501 1.0000\n O O4 1.0 0.446539 0.898213 0.8714990000000004 1.0000\n O O5 1.0 0.9465389999999997 0.39821300000000015 0.6285010000000001 1.0000\n O O6 1.0 0.446539 0.6017870000000003 0.3714990000000002 1.0000\n O O7 1.0 0.053461 0.898213 0.8714990000000004 1.0000\n O O8 1.0 0.5534609999999999 0.10178700000000004 0.128501 1.0000\n O O9 1.0 0.24999999999999992 0.334027 0.4835730000000001 1.0000\n O O10 1.0 0.75 0.665973 0.516427 1.0000\n O O11 1.0 0.75 0.8340270000000003 0.016427 1.0000\n O O12 1.0 0.24999999999999992 0.165973 0.9835730000000004 1.0000\n O O13 1.0 0.75 0.142261 0.9448360000000003 1.0000\n O O14 1.0 0.24999999999999992 0.8577390000000004 0.055164 1.0000\n O O15 1.0 0.24999999999999992 0.642261 0.555164 1.0000\n O O16 1.0 0.75 0.35773900000000014 0.4448360000000001 1.0000\n O O17 1.0 0.75 0.22174100000000008 0.7546460000000004 1.0000\n O O18 1.0 0.24999999999999992 0.7782590000000004 0.24535400000000007 1.0000\n O O19 1.0 0.24999999999999992 0.721741 0.7453540000000001 1.0000\n O O20 1.0 0.75 0.27825900000000015 0.254646 1.0000\n O O21 1.0 0.441385 0.130499 0.37410800000000005 1.0000\n O O22 1.0 0.9413849999999999 0.8695010000000003 0.625892 1.0000\n O O23 1.0 0.5586149999999999 0.630499 0.12589200000000003 1.0000\n O O24 1.0 0.05861499999999999 0.3695010000000002 0.874108 1.0000\n O O25 1.0 0.5586149999999999 0.8695010000000003 0.625892 1.0000\n O O26 1.0 0.05861499999999999 0.130499 0.37410800000000005 1.0000\n O O27 1.0 0.441385 0.3695010000000002 0.874108 1.0000\n O O28 1.0 0.9413849999999999 0.630499 0.12589200000000003 1.0000\n O O29 1.0 0.75 0.515889 0.9802420000000003 1.0000\n O O30 1.0 0.24999999999999992 0.032641 0.7296960000000002 1.0000\n O O31 1.0 0.24999999999999992 0.4673590000000002 0.22969600000000007 1.0000\n O O32 1.0 0.75 0.532641 0.7703040000000003 1.0000\n O O33 1.0 0.75 0.9841110000000003 0.48024200000000006 1.0000\n O O34 1.0 0.24999999999999992 0.015889 0.519758 1.0000\n O O35 1.0 0.24999999999999992 0.4841110000000002 0.019758000000000005 1.0000\n O O36 1.0 0.75 0.9673590000000003 0.270304 1.0000\n Rh Rh1 1.0 0.45449999999999996 0.408714584 0.7308078259999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47d94ddd-e364-4887-a2e6-ee9901d48dfc", "mp_id": "mp-1192032", "action_prompt": "Insert a C atom in the line between atoms at indices 4 and 16, and the inserted atom must be 3.18 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaSr3Be3B3O9F4\n_chemical_formula_sum \"Na1 Sr3 Be3 B3 O9 F4\"\n_cell_length_a 6.76163682\n_cell_length_b 6.761636819999999\n_cell_length_c 6.76163698\n_cell_angle_alpha 103.68584915\n_cell_angle_beta 103.68584915\n_cell_angle_gamma 103.68584761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.283044 0.283044 0.283044 1.0000\n Sr Sr1 1.0 0.482526 0.87626 0.482526 1.0000\n Sr Sr2 1.0 0.482526 0.482526 0.87626 1.0000\n Sr Sr3 1.0 0.87626 0.48252600000000007 0.482526 1.0000\n Be Be1 1.0 0.069418 0.794344 0.069418 1.0000\n Be Be2 1.0 0.0694179999999999 0.0694179999999999 0.7943439999999998 1.0000\n Be Be3 1.0 0.7943439999999999 0.069418 0.069418 1.0000\n B B1 1.0 0.9340329999999998 0.397278 0.9340329999999999 1.0000\n B B2 1.0 0.9340329999999998 0.9340330000000001 0.397278 1.0000\n B B3 1.0 0.397278 0.9340330000000001 0.9340329999999999 1.0000\n O O1 1.0 0.310567 0.8366410000000001 0.065129 1.0000\n O O2 1.0 0.06512899999999995 0.310567 0.836641 1.0000\n O O3 1.0 0.8366409999999999 0.065129 0.310567 1.0000\n O O4 1.0 0.06512900000000002 0.8366410000000001 0.310567 1.0000\n O O5 1.0 0.3105669999999999 0.065129 0.836641 1.0000\n O O6 1.0 0.836641 0.310567 0.065129 1.0000\n O O7 1.0 0.8979059999999998 0.582559 0.8979059999999996 1.0000\n O O8 1.0 0.8979059999999998 0.897906 0.582559 1.0000\n O O9 1.0 0.582559 0.8979059999999998 0.8979059999999996 1.0000\n F F1 1.0 0.545741 0.263229 0.545741 1.0000\n F F2 1.0 0.5457409999999997 0.545741 0.263229 1.0000\n F F3 1.0 0.263229 0.545741 0.545741 1.0000\n F F4 1.0 0.9986359999999996 0.9986360000000001 0.9986359999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaSr3Be3B3O9F4C\n_chemical_formula_sum \"Na1 Sr3 Be3 B3 O9 F4 C1\"\n_cell_length_a 6.76163682\n_cell_length_b 6.761636819999999\n_cell_length_c 6.76163698\n_cell_angle_alpha 103.68584915\n_cell_angle_beta 103.68584915\n_cell_angle_gamma 103.68584761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.283044 0.283044 0.283044 1.0000\n Sr Sr1 1.0 0.482526 0.87626 0.482526 1.0000\n Sr Sr2 1.0 0.482526 0.482526 0.87626 1.0000\n Sr Sr3 1.0 0.87626 0.48252600000000007 0.482526 1.0000\n Be Be1 1.0 0.069418 0.794344 0.069418 1.0000\n Be Be2 1.0 0.0694179999999999 0.0694179999999999 0.7943439999999998 1.0000\n Be Be3 1.0 0.7943439999999999 0.069418 0.069418 1.0000\n B B1 1.0 0.9340329999999998 0.397278 0.9340329999999999 1.0000\n B B2 1.0 0.9340329999999998 0.9340330000000001 0.397278 1.0000\n B B3 1.0 0.397278 0.9340330000000001 0.9340329999999999 1.0000\n O O1 1.0 0.310567 0.8366410000000001 0.065129 1.0000\n O O2 1.0 0.06512899999999995 0.310567 0.836641 1.0000\n O O3 1.0 0.8366409999999999 0.065129 0.310567 1.0000\n O O4 1.0 0.06512900000000002 0.8366410000000001 0.310567 1.0000\n O O5 1.0 0.3105669999999999 0.065129 0.836641 1.0000\n O O6 1.0 0.836641 0.310567 0.065129 1.0000\n O O7 1.0 0.8979059999999998 0.582559 0.8979059999999996 1.0000\n O O8 1.0 0.8979059999999998 0.897906 0.582559 1.0000\n O O9 1.0 0.582559 0.8979059999999998 0.8979059999999996 1.0000\n F F1 1.0 0.545741 0.263229 0.545741 1.0000\n F F2 1.0 0.5457409999999997 0.545741 0.263229 1.0000\n F F3 1.0 0.263229 0.545741 0.545741 1.0000\n F F4 1.0 0.9986359999999996 0.9986360000000001 0.9986359999999997 1.0000\n C C1 1.0 0.4165544719999999 0.705606085 0.41655447199999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f8e1dc2-f43d-41ed-af7e-d9cac757b574", "mp_id": "mp-2232164", "action_prompt": "Insert a Sm atom in the line between atoms at indices 11 and 2, and the inserted atom must be 2.41 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4Ni2O8\n_chemical_formula_sum \"Mg1 Mn4 Ni2 O8\"\n_cell_length_a 6.19030256\n_cell_length_b 6.19030258\n_cell_length_c 6.5341021\n_cell_angle_alpha 58.14515097000001\n_cell_angle_beta 58.14514497\n_cell_angle_gamma 59.50659378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.01839572000000002 0.018395719999999994 0.48160428 1.0000\n Mn Mn1 1.0 0.9368698099999998 0.93686981 0.06313019 1.0000\n Mn Mn2 1.0 0.3317527600000001 0.3317527599999999 0.16824724 1.0000\n Mn Mn3 1.0 0.60925355 0.60925355 0.15209916 1.0000\n Mn Mn4 1.0 0.6092535499999999 0.6092535500000001 0.62939374 1.0000\n Ni Ni1 1.0 0.08427997999999985 0.5302156300000002 0.6927522 1.0000\n Ni Ni2 1.0 0.53021563 0.08427998000000002 0.69275219 1.0000\n O O1 1.0 0.38325676000000003 0.38325676 0.41749489 1.0000\n O O2 1.0 0.40689064999999996 0.88078428 0.35616303 1.0000\n O O3 1.0 0.38325675999999986 0.3832567600000001 0.81599259 1.0000\n O O4 1.0 0.8807842799999999 0.40689064999999996 0.35616303 1.0000\n O O5 1.0 0.35523152 0.80019886 0.92228431 1.0000\n O O6 1.0 0.8351800800000001 0.8351800799999999 0.46216815 1.0000\n O O7 1.0 0.8001988600000001 0.35523151999999997 0.92228431 1.0000\n O O8 1.0 0.8351800800000001 0.8351800800000001 0.8674706899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4Ni2O8Sm\n_chemical_formula_sum \"Mg1 Mn4 Ni2 O8 Sm1\"\n_cell_length_a 6.19030256\n_cell_length_b 6.19030258\n_cell_length_c 6.5341021\n_cell_angle_alpha 58.14515097000001\n_cell_angle_beta 58.14514497\n_cell_angle_gamma 59.50659378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.01839572000000002 0.018395719999999994 0.48160428 1.0000\n Mn Mn1 1.0 0.9368698099999998 0.93686981 0.06313019 1.0000\n Mn Mn2 1.0 0.3317527600000001 0.3317527599999999 0.16824724 1.0000\n Mn Mn3 1.0 0.60925355 0.60925355 0.15209916 1.0000\n Mn Mn4 1.0 0.6092535499999999 0.6092535500000001 0.62939374 1.0000\n Ni Ni1 1.0 0.08427997999999985 0.5302156300000002 0.6927522 1.0000\n Ni Ni2 1.0 0.53021563 0.08427998000000002 0.69275219 1.0000\n O O1 1.0 0.38325676000000003 0.38325676 0.41749489 1.0000\n O O2 1.0 0.40689064999999996 0.88078428 0.35616303 1.0000\n O O3 1.0 0.38325675999999986 0.3832567600000001 0.81599259 1.0000\n O O4 1.0 0.8807842799999999 0.40689064999999996 0.35616303 1.0000\n O O5 1.0 0.35523152 0.80019886 0.92228431 1.0000\n O O6 1.0 0.8351800800000001 0.8351800799999999 0.46216815 1.0000\n O O7 1.0 0.8001988600000001 0.35523151999999997 0.92228431 1.0000\n O O8 1.0 0.8351800800000001 0.8351800800000001 0.8674706899999999 1.0000\n Sm Sm1 1.0 0.3471548265599999 0.6390534015999999 0.6628955579200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7d95477-ba24-4760-a712-70993e7ef996", "mp_id": "mp-1223746", "action_prompt": "Insert a Hg atom in the line between atoms at indices 16 and 18, and the inserted atom must be 1.36 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural InSb3Pb4O13\n_chemical_formula_sum \"In1 Sb3 Pb4 O13\"\n_cell_length_a 7.58615153\n_cell_length_b 7.58615153\n_cell_length_c 7.586150980000001\n_cell_angle_alpha 60.338341190000016\n_cell_angle_beta 60.338341190000016\n_cell_angle_gamma 60.33833963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.499908 0.4999079999999999 0.49990800000000013 1.0000\n Sb Sb1 1.0 0.0009260000000000148 0.49987299999999996 0.499873 1.0000\n Sb Sb2 1.0 0.4998730000000001 0.49987299999999985 0.0009260000000000002 1.0000\n Sb Sb3 1.0 0.499873 0.0009260000000000065 0.499873 1.0000\n Pb Pb1 1.0 0.9986939999999999 0.998694 0.998694 1.0000\n Pb Pb2 1.0 0.500755 0.000662 0.000662 1.0000\n Pb Pb3 1.0 0.0006619999999999992 0.0006619999999999918 0.500755 1.0000\n Pb Pb4 1.0 0.0006620000000000033 0.500755 0.000662 1.0000\n O O1 1.0 0.8463920000000004 0.41860899999999995 0.4186090000000001 1.0000\n O O2 1.0 0.42207500000000014 0.8180829999999997 0.818083 1.0000\n O O3 1.0 0.4186089999999999 0.4186089999999999 0.8463920000000003 1.0000\n O O4 1.0 0.8180830000000002 0.8180829999999997 0.422075 1.0000\n O O5 1.0 0.818083 0.4220749999999999 0.818083 1.0000\n O O6 1.0 0.41860899999999995 0.846392 0.4186090000000001 1.0000\n O O7 1.0 0.15665200000000004 0.579332 0.579332 1.0000\n O O8 1.0 0.577124 0.18345599999999998 0.18345600000000006 1.0000\n O O9 1.0 0.579332 0.579332 0.156652 1.0000\n O O10 1.0 0.183456 0.18345599999999998 0.577124 1.0000\n O O11 1.0 0.183456 0.577124 0.18345600000000006 1.0000\n O O12 1.0 0.579332 0.156652 0.579332 1.0000\n O O13 1.0 0.12244199999999997 0.122442 0.122442 1.0000\n", "output": "data_image0\n_chemical_formula_structural InSb3Pb4O13Hg\n_chemical_formula_sum \"In1 Sb3 Pb4 O13 Hg1\"\n_cell_length_a 7.58615153\n_cell_length_b 7.58615153\n_cell_length_c 7.586150980000001\n_cell_angle_alpha 60.338341190000016\n_cell_angle_beta 60.338341190000016\n_cell_angle_gamma 60.33833963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.499908 0.4999079999999999 0.49990800000000013 1.0000\n Sb Sb1 1.0 0.0009260000000000148 0.49987299999999996 0.499873 1.0000\n Sb Sb2 1.0 0.4998730000000001 0.49987299999999985 0.0009260000000000002 1.0000\n Sb Sb3 1.0 0.499873 0.0009260000000000065 0.499873 1.0000\n Pb Pb1 1.0 0.9986939999999999 0.998694 0.998694 1.0000\n Pb Pb2 1.0 0.500755 0.000662 0.000662 1.0000\n Pb Pb3 1.0 0.0006619999999999992 0.0006619999999999918 0.500755 1.0000\n Pb Pb4 1.0 0.0006620000000000033 0.500755 0.000662 1.0000\n O O1 1.0 0.8463920000000004 0.41860899999999995 0.4186090000000001 1.0000\n O O2 1.0 0.42207500000000014 0.8180829999999997 0.818083 1.0000\n O O3 1.0 0.4186089999999999 0.4186089999999999 0.8463920000000003 1.0000\n O O4 1.0 0.8180830000000002 0.8180829999999997 0.422075 1.0000\n O O5 1.0 0.818083 0.4220749999999999 0.818083 1.0000\n O O6 1.0 0.41860899999999995 0.846392 0.4186090000000001 1.0000\n O O7 1.0 0.15665200000000004 0.579332 0.579332 1.0000\n O O8 1.0 0.577124 0.18345599999999998 0.18345600000000006 1.0000\n O O9 1.0 0.579332 0.579332 0.156652 1.0000\n O O10 1.0 0.183456 0.18345599999999998 0.577124 1.0000\n O O11 1.0 0.183456 0.577124 0.18345600000000006 1.0000\n O O12 1.0 0.579332 0.156652 0.579332 1.0000\n O O13 1.0 0.12244199999999997 0.122442 0.122442 1.0000\n Hg Hg1 1.0 0.39524966000000006 0.5783052799999999 0.16911586000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d3da559-c56b-40a2-a304-340f84a3d70b", "mp_id": "mp-1045731", "action_prompt": "Insert a Fe atom in the line between atoms at indices 49 and 7, and the inserted atom must be 8.16 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56Fe\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56 Fe1\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n Fe Fe1 1.0 0.7951710409999997 0.11884121500000004 0.3316877060000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfa5de2b-5ea9-443d-92ae-a6958388a46f", "mp_id": "mp-11726", "action_prompt": "Insert a Os atom in the line between atoms at indices 4 and 22, and the inserted atom must be 0.76 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si8Ni18\n_chemical_formula_sum \"La2 Si8 Ni18\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si8Ni18Os\n_chemical_formula_sum \"La2 Si8 Ni18 Os1\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n Os Os1 1.0 0.6536809920000003 0.5552223639999999 0.5514008449999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6eb814c4-8102-4f0d-8253-3ef5f206161a", "mp_id": "mp-567505", "action_prompt": "Insert a Ac atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si8C8\n_chemical_formula_sum \"Si8 C8\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si8C8Ac\n_chemical_formula_sum \"Si8 C8 Ac1\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n Ac Ac1 1.0 0.5056666780000001 0.494333322 0.8591371362400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f26f84f0-4358-429b-bca4-0c2e099243f5", "mp_id": "mp-557006", "action_prompt": "Insert a Na atom in the line between atoms at indices 22 and 35, and the inserted atom must be 0.52 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12\n_chemical_formula_sum \"Na8 Sb4 S4 O16 F12\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12Na\n_chemical_formula_sum \"Na9 Sb4 S4 O16 F12\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n Na Na9 1.0 0.72343942984 0.29830469680000005 0.39194365888000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0c9d91f-3b7e-4318-81a9-573d7e65bb29", "mp_id": "mp-1246483", "action_prompt": "Insert a Ca atom in the line between atoms at indices 13 and 6, and the inserted atom must be 5.17 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Re2N8\n_chemical_formula_sum \"Li12 Re2 N8\"\n_cell_length_a 6.739893\n_cell_length_b 6.739893\n_cell_length_c 4.877962\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.601328 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.898672 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.398672 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.101328 1.0000\n Li Li5 1.0 0.211728 0.211728 0.4999999999999999 1.0000\n Li Li6 1.0 0.7882720000000001 0.7882720000000001 0.4999999999999999 1.0000\n Li Li7 1.0 0.7117279999999999 0.7117279999999999 0.0 1.0000\n Li Li8 1.0 0.288272 0.288272 0.0 1.0000\n Li Li9 1.0 0.7882720000000001 0.211728 0.4999999999999999 1.0000\n Li Li10 1.0 0.211728 0.7882720000000001 0.4999999999999999 1.0000\n Li Li11 1.0 0.288272 0.7117279999999999 0.0 1.0000\n Li Li12 1.0 0.7117279999999999 0.288272 0.0 1.0000\n Re Re1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.253236 0.49999999999999994 0.316053 1.0000\n N N2 1.0 0.746764 0.49999999999999994 0.316053 1.0000\n N N3 1.0 0.753236 0.0 0.183947 1.0000\n N N4 1.0 0.24676399999999998 0.0 0.183947 1.0000\n N N5 1.0 0.49999999999999994 0.253236 0.683947 1.0000\n N N6 1.0 0.49999999999999994 0.746764 0.683947 1.0000\n N N7 1.0 0.0 0.753236 0.816053 1.0000\n N N8 1.0 0.0 0.24676399999999998 0.816053 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Re2N8Ca\n_chemical_formula_sum \"Li12 Re2 N8 Ca1\"\n_cell_length_a 6.739893\n_cell_length_b 6.739893\n_cell_length_c 4.877962\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.601328 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.898672 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.398672 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.101328 1.0000\n Li Li5 1.0 0.211728 0.211728 0.4999999999999999 1.0000\n Li Li6 1.0 0.7882720000000001 0.7882720000000001 0.4999999999999999 1.0000\n Li Li7 1.0 0.7117279999999999 0.7117279999999999 0.0 1.0000\n Li Li8 1.0 0.288272 0.288272 0.0 1.0000\n Li Li9 1.0 0.7882720000000001 0.211728 0.4999999999999999 1.0000\n Li Li10 1.0 0.211728 0.7882720000000001 0.4999999999999999 1.0000\n Li Li11 1.0 0.288272 0.7117279999999999 0.0 1.0000\n Li Li12 1.0 0.7117279999999999 0.288272 0.0 1.0000\n Re Re1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.253236 0.49999999999999994 0.316053 1.0000\n N N2 1.0 0.746764 0.49999999999999994 0.316053 1.0000\n N N3 1.0 0.753236 0.0 0.183947 1.0000\n N N4 1.0 0.24676399999999998 0.0 0.183947 1.0000\n N N5 1.0 0.49999999999999994 0.253236 0.683947 1.0000\n N N6 1.0 0.49999999999999994 0.746764 0.683947 1.0000\n N N7 1.0 0.0 0.753236 0.816053 1.0000\n N N8 1.0 0.0 0.24676399999999998 0.816053 1.0000\n Ca Ca1 1.0 0.542336736 0.542336736 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97019b01-13c5-4e69-9de2-8fccd345d5c8", "mp_id": "mp-1200471", "action_prompt": "Insert a Rb atom in the line between atoms at indices 2 and 37, and the inserted atom must be 1.46 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsV3B2P4H8O22\n_chemical_formula_sum \"Cs1 V3 B2 P4 H8 O22\"\n_cell_length_a 10.54751473\n_cell_length_b 10.54751473\n_cell_length_c 5.1309377199999995\n_cell_angle_alpha 80.72800578\n_cell_angle_beta 80.72800578\n_cell_angle_gamma 125.37907931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n V V2 1.0 0.5 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n B B1 1.0 0.834266 0.165734 0.0 1.0000\n B B2 1.0 0.16573399999999994 0.834266 0.0 1.0000\n P P1 1.0 0.14527 0.424638 0.977965 1.0000\n P P2 1.0 0.424638 0.14527 0.977965 1.0000\n P P3 1.0 0.8547300000000002 0.575362 0.022035 1.0000\n P P4 1.0 0.575362 0.85473 0.022035 1.0000\n H H1 1.0 0.723078 0.21982199999999993 0.7580680000000002 1.0000\n H H2 1.0 0.21982200000000005 0.7230780000000001 0.7580680000000002 1.0000\n H H3 1.0 0.27692200000000017 0.780178 0.241932 1.0000\n H H4 1.0 0.780178 0.276922 0.241932 1.0000\n H H5 1.0 0.315555 0.397549 0.532158 1.0000\n H H6 1.0 0.397549 0.315555 0.532158 1.0000\n H H7 1.0 0.6844450000000002 0.6024510000000001 0.46784200000000004 1.0000\n H H8 1.0 0.602451 0.684445 0.46784200000000004 1.0000\n O O1 1.0 0.8380510000000001 0.26197600000000004 0.7493500000000002 1.0000\n O O2 1.0 0.26197599999999993 0.838051 0.7493500000000002 1.0000\n O O3 1.0 0.16194900000000012 0.738024 0.25065000000000004 1.0000\n O O4 1.0 0.7380239999999999 0.16194899999999998 0.25065000000000004 1.0000\n O O5 1.0 0.0055270000000000475 0.24145400000000009 0.993642 1.0000\n O O6 1.0 0.24145400000000014 0.005527000000000008 0.993642 1.0000\n O O7 1.0 0.9944730000000002 0.758546 0.006358000000000001 1.0000\n O O8 1.0 0.758546 0.994473 0.006358000000000001 1.0000\n O O9 1.0 0.877955 0.556913 0.7312910000000001 1.0000\n O O10 1.0 0.556913 0.877955 0.7312910000000001 1.0000\n O O11 1.0 0.12204499999999997 0.44308699999999995 0.2687090000000001 1.0000\n O O12 1.0 0.443087 0.12204499999999997 0.2687090000000001 1.0000\n O O13 1.0 0.140438 0.54104 0.762709 1.0000\n O O14 1.0 0.54104 0.14043800000000004 0.762709 1.0000\n O O15 1.0 0.8595620000000002 0.45896000000000003 0.237291 1.0000\n O O16 1.0 0.45896 0.859562 0.237291 1.0000\n O O17 1.0 0.308527 0.4536909999999999 0.8747520000000002 1.0000\n O O18 1.0 0.453691 0.30852699999999994 0.8747520000000002 1.0000\n O O19 1.0 0.6914730000000001 0.546309 0.12524800000000003 1.0000\n O O20 1.0 0.546309 0.691473 0.12524800000000003 1.0000\n O O21 1.0 0.3463990000000002 0.34639900000000007 0.41823 1.0000\n O O22 1.0 0.653601 0.653601 0.58177 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsV3B2P4H8O22Rb\n_chemical_formula_sum \"Cs1 V3 B2 P4 H8 O22 Rb1\"\n_cell_length_a 10.54751473\n_cell_length_b 10.54751473\n_cell_length_c 5.1309377199999995\n_cell_angle_alpha 80.72800578\n_cell_angle_beta 80.72800578\n_cell_angle_gamma 125.37907931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n V V2 1.0 0.5 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n B B1 1.0 0.834266 0.165734 0.0 1.0000\n B B2 1.0 0.16573399999999994 0.834266 0.0 1.0000\n P P1 1.0 0.14527 0.424638 0.977965 1.0000\n P P2 1.0 0.424638 0.14527 0.977965 1.0000\n P P3 1.0 0.8547300000000002 0.575362 0.022035 1.0000\n P P4 1.0 0.575362 0.85473 0.022035 1.0000\n H H1 1.0 0.723078 0.21982199999999993 0.7580680000000002 1.0000\n H H2 1.0 0.21982200000000005 0.7230780000000001 0.7580680000000002 1.0000\n H H3 1.0 0.27692200000000017 0.780178 0.241932 1.0000\n H H4 1.0 0.780178 0.276922 0.241932 1.0000\n H H5 1.0 0.315555 0.397549 0.532158 1.0000\n H H6 1.0 0.397549 0.315555 0.532158 1.0000\n H H7 1.0 0.6844450000000002 0.6024510000000001 0.46784200000000004 1.0000\n H H8 1.0 0.602451 0.684445 0.46784200000000004 1.0000\n O O1 1.0 0.8380510000000001 0.26197600000000004 0.7493500000000002 1.0000\n O O2 1.0 0.26197599999999993 0.838051 0.7493500000000002 1.0000\n O O3 1.0 0.16194900000000012 0.738024 0.25065000000000004 1.0000\n O O4 1.0 0.7380239999999999 0.16194899999999998 0.25065000000000004 1.0000\n O O5 1.0 0.0055270000000000475 0.24145400000000009 0.993642 1.0000\n O O6 1.0 0.24145400000000014 0.005527000000000008 0.993642 1.0000\n O O7 1.0 0.9944730000000002 0.758546 0.006358000000000001 1.0000\n O O8 1.0 0.758546 0.994473 0.006358000000000001 1.0000\n O O9 1.0 0.877955 0.556913 0.7312910000000001 1.0000\n O O10 1.0 0.556913 0.877955 0.7312910000000001 1.0000\n O O11 1.0 0.12204499999999997 0.44308699999999995 0.2687090000000001 1.0000\n O O12 1.0 0.443087 0.12204499999999997 0.2687090000000001 1.0000\n O O13 1.0 0.140438 0.54104 0.762709 1.0000\n O O14 1.0 0.54104 0.14043800000000004 0.762709 1.0000\n O O15 1.0 0.8595620000000002 0.45896000000000003 0.237291 1.0000\n O O16 1.0 0.45896 0.859562 0.237291 1.0000\n O O17 1.0 0.308527 0.4536909999999999 0.8747520000000002 1.0000\n O O18 1.0 0.453691 0.30852699999999994 0.8747520000000002 1.0000\n O O19 1.0 0.6914730000000001 0.546309 0.12524800000000003 1.0000\n O O20 1.0 0.546309 0.691473 0.12524800000000003 1.0000\n O O21 1.0 0.3463990000000002 0.34639900000000007 0.41823 1.0000\n O O22 1.0 0.653601 0.653601 0.58177 1.0000\n Rb Rb1 1.0 0.50972489 0.14520932999999997 0.42130207999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95c7ec12-2f37-4c60-8461-285d04ded944", "mp_id": "mp-504105", "action_prompt": "Insert a Na atom in the line between atoms at indices 12 and 10, and the inserted atom must be 1.94 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4P4W4O16\n_chemical_formula_sum \"Li4 P4 W4 O16\"\n_cell_length_a 4.689516\n_cell_length_b 6.124034\n_cell_length_c 11.217227\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.576505 0.7499999999999999 0.083337 1.0000\n P P2 1.0 0.923495 0.7499999999999999 0.583337 1.0000\n P P3 1.0 0.423495 0.25 0.9166630000000001 1.0000\n P P4 1.0 0.076505 0.25 0.416663 1.0000\n W W1 1.0 0.008122 0.7499999999999999 0.271245 1.0000\n W W2 1.0 0.49187800000000004 0.7499999999999999 0.7712450000000001 1.0000\n W W3 1.0 0.9918780000000001 0.25 0.7287550000000003 1.0000\n W W4 1.0 0.5081220000000001 0.25 0.228755 1.0000\n O O1 1.0 0.7514630000000001 0.25 0.912345 1.0000\n O O2 1.0 0.218776 0.453427 0.352286 1.0000\n O O3 1.0 0.718776 0.546573 0.147714 1.0000\n O O4 1.0 0.781224 0.9534269999999999 0.647714 1.0000\n O O5 1.0 0.281224 0.046573 0.8522860000000001 1.0000\n O O6 1.0 0.781224 0.546573 0.647714 1.0000\n O O7 1.0 0.281224 0.453427 0.8522860000000001 1.0000\n O O8 1.0 0.218776 0.046573 0.352286 1.0000\n O O9 1.0 0.24853700000000004 0.7499999999999999 0.087655 1.0000\n O O10 1.0 0.748537 0.25 0.412345 1.0000\n O O11 1.0 0.718776 0.9534269999999999 0.147714 1.0000\n O O12 1.0 0.251463 0.7499999999999999 0.5876550000000001 1.0000\n O O13 1.0 0.700878 0.7499999999999999 0.9553310000000002 1.0000\n O O14 1.0 0.299122 0.25 0.044669 1.0000\n O O15 1.0 0.200878 0.25 0.544669 1.0000\n O O16 1.0 0.799122 0.7499999999999999 0.455331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4P4W4O16Na\n_chemical_formula_sum \"Li4 P4 W4 O16 Na1\"\n_cell_length_a 4.689516\n_cell_length_b 6.124034\n_cell_length_c 11.217227\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.576505 0.7499999999999999 0.083337 1.0000\n P P2 1.0 0.923495 0.7499999999999999 0.583337 1.0000\n P P3 1.0 0.423495 0.25 0.9166630000000001 1.0000\n P P4 1.0 0.076505 0.25 0.416663 1.0000\n W W1 1.0 0.008122 0.7499999999999999 0.271245 1.0000\n W W2 1.0 0.49187800000000004 0.7499999999999999 0.7712450000000001 1.0000\n W W3 1.0 0.9918780000000001 0.25 0.7287550000000003 1.0000\n W W4 1.0 0.5081220000000001 0.25 0.228755 1.0000\n O O1 1.0 0.7514630000000001 0.25 0.912345 1.0000\n O O2 1.0 0.218776 0.453427 0.352286 1.0000\n O O3 1.0 0.718776 0.546573 0.147714 1.0000\n O O4 1.0 0.781224 0.9534269999999999 0.647714 1.0000\n O O5 1.0 0.281224 0.046573 0.8522860000000001 1.0000\n O O6 1.0 0.781224 0.546573 0.647714 1.0000\n O O7 1.0 0.281224 0.453427 0.8522860000000001 1.0000\n O O8 1.0 0.218776 0.046573 0.352286 1.0000\n O O9 1.0 0.24853700000000004 0.7499999999999999 0.087655 1.0000\n O O10 1.0 0.748537 0.25 0.412345 1.0000\n O O11 1.0 0.718776 0.9534269999999999 0.147714 1.0000\n O O12 1.0 0.251463 0.7499999999999999 0.5876550000000001 1.0000\n O O13 1.0 0.700878 0.7499999999999999 0.9553310000000002 1.0000\n O O14 1.0 0.299122 0.25 0.044669 1.0000\n O O15 1.0 0.200878 0.25 0.544669 1.0000\n O O16 1.0 0.799122 0.7499999999999999 0.455331 1.0000\n Na Na1 1.0 0.9502862050000002 0.25 0.7605160700000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14ca38c2-21d7-42b8-a415-6441864d8607", "mp_id": "mp-1239200", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 19, and the inserted atom must be 1.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cr16S32\n_chemical_formula_sum \"Na8 Cr16 S32\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cr16S32Pd\n_chemical_formula_sum \"Na8 Cr16 S32 Pd1\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n Pd Pd1 1.0 0.7705981759999999 0.250696 0.883104032 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "116609f6-ef80-40cd-bfc4-653d4fb47fc5", "mp_id": "mp-571622", "action_prompt": "Insert a Lr atom in the line between atoms at indices 2 and 8, and the inserted atom must be 1.68 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be12Pt\n_chemical_formula_sum \"Be12 Pt1\"\n_cell_length_a 5.53737645\n_cell_length_b 5.53737645\n_cell_length_c 5.537376450000001\n_cell_angle_alpha 98.1544715\n_cell_angle_beta 98.1544715\n_cell_angle_gamma 135.75109005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.348302 5.746714615525552e-17 0.34830199999999994 1.0000\n Be Be2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Be Be3 1.0 4.009924319395538e-17 0.34830199999999994 0.34830199999999994 1.0000\n Be Be4 1.0 0.27518999999999993 0.49999999999999994 0.7751899999999999 1.0000\n Be Be5 1.0 0.6516979999999998 0.0 0.651698 1.0000\n Be Be6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Be Be7 1.0 0.0 0.651698 0.651698 1.0000\n Be Be8 1.0 0.49999999999999994 0.72481 0.22480999999999998 1.0000\n Be Be9 1.0 0.7248099999999998 0.49999999999999994 0.22480999999999998 1.0000\n Be Be10 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be11 1.0 0.49999999999999994 0.27518999999999993 0.7751899999999999 1.0000\n Be Be12 1.0 0.0 0.49999999999999994 0.0 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be12PtLr\n_chemical_formula_sum \"Be12 Pt1 Lr1\"\n_cell_length_a 5.53737645\n_cell_length_b 5.53737645\n_cell_length_c 5.537376450000001\n_cell_angle_alpha 98.1544715\n_cell_angle_beta 98.1544715\n_cell_angle_gamma 135.75109005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.348302 5.746714615525552e-17 0.34830199999999994 1.0000\n Be Be2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Be Be3 1.0 4.009924319395538e-17 0.34830199999999994 0.34830199999999994 1.0000\n Be Be4 1.0 0.27518999999999993 0.49999999999999994 0.7751899999999999 1.0000\n Be Be5 1.0 0.6516979999999998 0.0 0.651698 1.0000\n Be Be6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Be Be7 1.0 0.0 0.651698 0.651698 1.0000\n Be Be8 1.0 0.49999999999999994 0.72481 0.22480999999999998 1.0000\n Be Be9 1.0 0.7248099999999998 0.49999999999999994 0.22480999999999998 1.0000\n Be Be10 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be11 1.0 0.49999999999999994 0.27518999999999993 0.7751899999999999 1.0000\n Be Be12 1.0 0.0 0.49999999999999994 0.0 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Lr Lr1 1.0 0.3334126 0.41808307999999994 0.29149568 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "309c74e0-9d3a-471a-acb9-7ed31d30aba0", "mp_id": "mp-690490", "action_prompt": "Insert a Dy atom in the line between atoms at indices 15 and 4, and the inserted atom must be 0.85 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4V4O16\n_chemical_formula_sum \"Ti4 V4 O16\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4V4O16Dy\n_chemical_formula_sum \"Ti4 V4 O16 Dy1\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n Dy Dy1 1.0 0.0 0.150958732 0.31049999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a2df888-ad02-47d4-8438-420b72eacde2", "mp_id": "mp-757606", "action_prompt": "Insert a Mo atom in the line between atoms at indices 11 and 26, and the inserted atom must be 0.23 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Mo\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Mo1\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n Mo Mo1 1.0 0.674436485 0.29333661 0.52319299 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e05edf19-6ebe-43b3-97c1-1a3dbb8f7812", "mp_id": "mp-3188", "action_prompt": "Insert a Yb atom in the line between atoms at indices 5 and 14, and the inserted atom must be 2.74 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Sb4O12\n_chemical_formula_sum \"Zn2 Sb4 O12\"\n_cell_length_a 4.6784296\n_cell_length_b 4.6784296\n_cell_length_c 9.30171104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83216947 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33216947 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16783053 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66783053 1.0000\n O O1 1.0 0.6993667 0.6993667 0.67319389 1.0000\n O O2 1.0 0.3006333 0.3006333 0.67319389 1.0000\n O O3 1.0 0.6993667 0.6993667 0.32680611 1.0000\n O O4 1.0 0.1993667 0.8006333000000001 0.17319388999999993 1.0000\n O O5 1.0 0.8006333000000001 0.1993667 0.17319388999999993 1.0000\n O O6 1.0 0.8006333000000001 0.1993667 0.8268061099999999 1.0000\n O O7 1.0 0.31120045 0.31120045 0.0 1.0000\n O O8 1.0 0.18879955 0.81120045 0.4999999999999999 1.0000\n O O9 1.0 0.81120045 0.18879955 0.4999999999999999 1.0000\n O O10 1.0 0.68879955 0.68879955 0.0 1.0000\n O O11 1.0 0.3006333 0.3006333 0.32680611 1.0000\n O O12 1.0 0.1993667 0.8006333000000001 0.8268061099999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Sb4O12Yb\n_chemical_formula_sum \"Zn2 Sb4 O12 Yb1\"\n_cell_length_a 4.6784296\n_cell_length_b 4.6784296\n_cell_length_c 9.30171104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83216947 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33216947 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16783053 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66783053 1.0000\n O O1 1.0 0.6993667 0.6993667 0.67319389 1.0000\n O O2 1.0 0.3006333 0.3006333 0.67319389 1.0000\n O O3 1.0 0.6993667 0.6993667 0.32680611 1.0000\n O O4 1.0 0.1993667 0.8006333000000001 0.17319388999999993 1.0000\n O O5 1.0 0.8006333000000001 0.1993667 0.17319388999999993 1.0000\n O O6 1.0 0.8006333000000001 0.1993667 0.8268061099999999 1.0000\n O O7 1.0 0.31120045 0.31120045 0.0 1.0000\n O O8 1.0 0.18879955 0.81120045 0.4999999999999999 1.0000\n O O9 1.0 0.81120045 0.18879955 0.4999999999999999 1.0000\n O O10 1.0 0.68879955 0.68879955 0.0 1.0000\n O O11 1.0 0.3006333 0.3006333 0.32680611 1.0000\n O O12 1.0 0.1993667 0.8006333000000001 0.8268061099999999 1.0000\n Yb Yb1 1.0 0.5289026934000001 0.12309730660000003 0.5584050244399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9367ef06-a00f-4dc3-83b9-287336c114fe", "mp_id": "mp-1096957", "action_prompt": "Insert a P atom in the line between atoms at indices 20 and 65, and the inserted atom must be 4.34 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr24N48\n_chemical_formula_sum \"Cr24 N48\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr24N48P\n_chemical_formula_sum \"Cr24 N48 P1\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n P P1 1.0 0.314973664 0.290821176 0.660130424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b25e118-c949-49bd-8362-fcef17f176b7", "mp_id": "mp-30533", "action_prompt": "Insert a Kr atom in the line between atoms at indices 6 and 0, and the inserted atom must be 2.39 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Pt4S6\n_chemical_formula_sum \"K2 Pt4 S6\"\n_cell_length_a 7.6089531\n_cell_length_b 7.60895477\n_cell_length_c 7.60895312\n_cell_angle_alpha 55.51466393000001\n_cell_angle_beta 55.51466044\n_cell_angle_gamma 55.51466319\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6938702199999999 0.6938702200000001 0.69387022 1.0000\n K K2 1.0 0.3061297800000002 0.30612978 0.30612978 1.0000\n Pt Pt1 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pt Pt3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Pt Pt4 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.7316281300000005 0.22009531999999998 0.73162813 1.0000\n S S2 1.0 0.7316281300000003 0.7316281299999999 0.22009532 1.0000\n S S3 1.0 0.22009532000000026 0.7316281299999999 0.73162813 1.0000\n S S4 1.0 0.7799046800000001 0.2683718699999999 0.26837187 1.0000\n S S5 1.0 0.26837187000000023 0.77990468 0.26837187 1.0000\n S S6 1.0 0.26837187000000007 0.26837187 0.77990468 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Pt4S6Kr\n_chemical_formula_sum \"K2 Pt4 S6 Kr1\"\n_cell_length_a 7.6089531\n_cell_length_b 7.60895477\n_cell_length_c 7.60895312\n_cell_angle_alpha 55.51466393000001\n_cell_angle_beta 55.51466044\n_cell_angle_gamma 55.51466319\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6938702199999999 0.6938702200000001 0.69387022 1.0000\n K K2 1.0 0.3061297800000002 0.30612978 0.30612978 1.0000\n Pt Pt1 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pt Pt3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Pt Pt4 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.7316281300000005 0.22009531999999998 0.73162813 1.0000\n S S2 1.0 0.7316281300000003 0.7316281299999999 0.22009532 1.0000\n S S3 1.0 0.22009532000000026 0.7316281299999999 0.73162813 1.0000\n S S4 1.0 0.7799046800000001 0.2683718699999999 0.26837187 1.0000\n S S5 1.0 0.26837187000000023 0.77990468 0.26837187 1.0000\n S S6 1.0 0.26837187000000007 0.26837187 0.77990468 1.0000\n Kr Kr1 1.0 0.70429140316 0.5631083476 0.7042914031599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75d44116-e2d7-4d27-b219-9822090579c1", "mp_id": "mp-1229042", "action_prompt": "Insert a Fr atom in the line between atoms at indices 2 and 0, and the inserted atom must be 1.86 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24\n_chemical_formula_sum \"Al9 Fe2 Si4 O24\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24Fr\n_chemical_formula_sum \"Al9 Fe2 Si4 O24 Fr1\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n Fr Fr1 1.0 0.5645254880000001 0.4354745120000001 0.49999999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "babc988d-9ede-4068-bbf1-2f4c5ac8ad65", "mp_id": "mp-1016342", "action_prompt": "Insert a Ts atom in the line between atoms at indices 5 and 0, and the inserted atom must be 4.29 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Mg12Sb2\n_chemical_formula_sum \"Sr2 Mg12 Sb2\"\n_cell_length_a 5.19019\n_cell_length_b 6.954601\n_cell_length_c 11.657676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.49999999999999994 0.32841500000000007 1.0000\n Sr Sr2 1.0 0.0 0.0 0.8284150000000002 1.0000\n Mg Mg1 1.0 0.0 0.246813 0.07833200000000001 1.0000\n Mg Mg2 1.0 0.0 0.7531869999999999 0.07833200000000001 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.8393940000000001 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.276671 0.9257710000000002 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7233289999999998 0.9257710000000002 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.668193 1.0000\n Mg Mg7 1.0 0.0 0.746813 0.578332 1.0000\n Mg Mg8 1.0 0.0 0.253187 0.578332 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33939400000000003 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.776671 0.42577100000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22332899999999997 0.42577100000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.168193 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.49999999999999994 0.155793 1.0000\n Sb Sb2 1.0 0.49999999999999994 0.0 0.655793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Mg12Sb2Ts\n_chemical_formula_sum \"Sr2 Mg12 Sb2 Ts1\"\n_cell_length_a 5.19019\n_cell_length_b 6.954601\n_cell_length_c 11.657676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.49999999999999994 0.32841500000000007 1.0000\n Sr Sr2 1.0 0.0 0.0 0.8284150000000002 1.0000\n Mg Mg1 1.0 0.0 0.246813 0.07833200000000001 1.0000\n Mg Mg2 1.0 0.0 0.7531869999999999 0.07833200000000001 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.8393940000000001 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.276671 0.9257710000000002 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7233289999999998 0.9257710000000002 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.668193 1.0000\n Mg Mg7 1.0 0.0 0.746813 0.578332 1.0000\n Mg Mg8 1.0 0.0 0.253187 0.578332 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33939400000000003 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.776671 0.42577100000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22332899999999997 0.42577100000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.168193 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.49999999999999994 0.155793 1.0000\n Sb Sb2 1.0 0.49999999999999994 0.0 0.655793 1.0000\n Ts Ts1 1.0 0.21749999999999997 0.40285188499999997 0.5882648600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b21c555-4487-41d3-972f-f48030b1d1b5", "mp_id": "mp-1213157", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 5, and the inserted atom must be 2.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsScW2O8\n_chemical_formula_sum \"Cs1 Sc1 W2 O8\"\n_cell_length_a 5.9272544\n_cell_length_b 5.9272544\n_cell_length_c 8.105797\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W1 1.0 0.333333 0.666667 0.273654 1.0000\n W W2 1.0 0.666667 0.333333 0.726346 1.0000\n O O1 1.0 0.164213 0.835787 0.343431 1.0000\n O O2 1.0 0.835787 0.164213 0.656569 1.0000\n O O3 1.0 0.164213 0.328426 0.343431 1.0000\n O O4 1.0 0.835787 0.671574 0.656569 1.0000\n O O5 1.0 0.671574 0.835787 0.343431 1.0000\n O O6 1.0 0.328426 0.164213 0.656569 1.0000\n O O7 1.0 0.333333 0.666667 0.054106 1.0000\n O O8 1.0 0.666667 0.333333 0.945894 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsScW2O8Pu\n_chemical_formula_sum \"Cs1 Sc1 W2 O8 Pu1\"\n_cell_length_a 5.9272544\n_cell_length_b 5.9272544\n_cell_length_c 8.105797\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W1 1.0 0.333333 0.666667 0.273654 1.0000\n W W2 1.0 0.666667 0.333333 0.726346 1.0000\n O O1 1.0 0.164213 0.835787 0.343431 1.0000\n O O2 1.0 0.835787 0.164213 0.656569 1.0000\n O O3 1.0 0.164213 0.328426 0.343431 1.0000\n O O4 1.0 0.835787 0.671574 0.656569 1.0000\n O O5 1.0 0.671574 0.835787 0.343431 1.0000\n O O6 1.0 0.328426 0.164213 0.656569 1.0000\n O O7 1.0 0.333333 0.666667 0.054106 1.0000\n O O8 1.0 0.666667 0.333333 0.945894 1.0000\n Pu Pu1 1.0 0.8357870000000001 0.29764894300000005 0.656569 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cb6776d-443b-4367-b69f-d46cb6a6fd0e", "mp_id": "mp-1349418", "action_prompt": "Insert a Xe atom in the line between atoms at indices 16 and 41, and the inserted atom must be 3.85 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Mo12O28\n_chemical_formula_sum \"Mg4 Mo12 O28\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Mo12O28Xe\n_chemical_formula_sum \"Mg4 Mo12 O28 Xe1\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n Xe Xe1 1.0 0.5265919380000001 0.44248079900000004 0.6858572159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d51fd45d-e85f-49c6-b259-eea32b399c06", "mp_id": "mp-19873", "action_prompt": "Insert a Hg atom in the line between atoms at indices 6 and 8, and the inserted atom must be 0.61 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4Si4Ru4\n_chemical_formula_sum \"Dy4 Si4 Ru4\"\n_cell_length_a 4.34407646\n_cell_length_b 6.98785418\n_cell_length_c 7.00979702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.98288447 0.18641221 1.0000\n Dy Dy2 1.0 0.75 0.01711553 0.81358779 1.0000\n Dy Dy3 1.0 0.25 0.48288447 0.31358779 1.0000\n Dy Dy4 1.0 0.75 0.51711553 0.6864122100000001 1.0000\n Si Si1 1.0 0.25 0.30576455 0.89314705 1.0000\n Si Si2 1.0 0.75 0.69423545 0.10685295 1.0000\n Si Si3 1.0 0.25 0.80576455 0.6068529500000001 1.0000\n Si Si4 1.0 0.75 0.19423545 0.39314705 1.0000\n Ru Ru1 1.0 0.75 0.8483267699999999 0.4323195 1.0000\n Ru Ru2 1.0 0.25 0.15167323 0.5676805 1.0000\n Ru Ru3 1.0 0.75 0.34832677 0.0676805 1.0000\n Ru Ru4 1.0 0.25 0.65167323 0.9323195 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4Si4Ru4Hg\n_chemical_formula_sum \"Dy4 Si4 Ru4 Hg1\"\n_cell_length_a 4.34407646\n_cell_length_b 6.98785418\n_cell_length_c 7.00979702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.98288447 0.18641221 1.0000\n Dy Dy2 1.0 0.75 0.01711553 0.81358779 1.0000\n Dy Dy3 1.0 0.25 0.48288447 0.31358779 1.0000\n Dy Dy4 1.0 0.75 0.51711553 0.6864122100000001 1.0000\n Si Si1 1.0 0.25 0.30576455 0.89314705 1.0000\n Si Si2 1.0 0.75 0.69423545 0.10685295 1.0000\n Si Si3 1.0 0.25 0.80576455 0.6068529500000001 1.0000\n Si Si4 1.0 0.75 0.19423545 0.39314705 1.0000\n Ru Ru1 1.0 0.75 0.8483267699999999 0.4323195 1.0000\n Ru Ru2 1.0 0.25 0.15167323 0.5676805 1.0000\n Ru Ru3 1.0 0.75 0.34832677 0.0676805 1.0000\n Ru Ru4 1.0 0.25 0.65167323 0.9323195 1.0000\n Hg Hg1 1.0 0.371 0.8160646072400001 0.5646158551 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "facdcf52-088a-4750-9749-65a335c74772", "mp_id": "mp-1352636", "action_prompt": "Insert a Lv atom in the line between atoms at indices 7 and 4, and the inserted atom must be 2.75 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Cr12O36\n_chemical_formula_sum \"Y4 Cr12 O36\"\n_cell_length_a 5.574485\n_cell_length_b 8.04990414\n_cell_length_c 16.05674558\n_cell_angle_alpha 90.17412906\n_cell_angle_beta 90.07333635\n_cell_angle_gamma 90.2540626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.020549999999999995 0.755827 0.9825709999999996 1.0000\n Y Y2 1.0 0.518587 0.251827 0.183398 1.0000\n Y Y3 1.0 0.48212799999999995 0.736162 0.483621 1.0000\n Y Y4 1.0 0.9792909999999999 0.259042 0.6833 1.0000\n Cr Cr1 1.0 0.007177 0.560823 0.202628 1.0000\n Cr Cr2 1.0 0.9881769999999998 0.430912 0.461028 1.0000\n Cr Cr3 1.0 0.9917069999999997 0.497647 0.834471 1.0000\n Cr Cr4 1.0 0.4807209999999999 0.530172 0.981569 1.0000\n Cr Cr5 1.0 0.498207 0.496331 0.33210199999999984 1.0000\n Cr Cr6 1.0 0.48643499999999995 0.567104 0.707079 1.0000\n Cr Cr7 1.0 0.513571 0.067109 0.9609999999999996 1.0000\n Cr Cr8 1.0 0.502542 0.9951760000000001 0.334096 1.0000\n Cr Cr9 1.0 0.517902 0.030021 0.683809 1.0000\n Cr Cr10 1.0 0.9870109999999997 0.022859 0.188465 1.0000\n Cr Cr11 1.0 0.018560999999999994 0.968821 0.481616 1.0000\n Cr Cr12 1.0 0.006939 0.998229 0.832196 1.0000\n O O1 1.0 0.513269 0.42210800000000015 0.067522 1.0000\n O O2 1.0 0.269102 0.49516 0.4304109999999998 1.0000\n O O3 1.0 0.24673 0.453268 0.745601 1.0000\n O O4 1.0 0.007172 0.571737 0.100031 1.0000\n O O5 1.0 0.7522359999999999 0.546037 0.42160699999999984 1.0000\n O O6 1.0 0.7648159999999998 0.497283 0.7371989999999997 1.0000\n O O7 1.0 0.2518389999999999 0.040924 0.241565 1.0000\n O O8 1.0 0.0013119999999999985 0.07914 0.5682259999999997 1.0000\n O O9 1.0 0.23771399999999998 0.9954849999999998 0.928567 1.0000\n O O10 1.0 0.728925 0.9717860000000004 0.237103 1.0000\n O O11 1.0 0.49845399999999995 0.916761 0.598364 1.0000\n O O12 1.0 0.756168 0.955055 0.9239359999999996 1.0000\n O O13 1.0 0.727227 0.49731500000000006 0.234827 1.0000\n O O14 1.0 0.47431099999999987 0.572233 0.604789 1.0000\n O O15 1.0 0.739408 0.549718 0.925667 1.0000\n O O16 1.0 0.245182 0.444887 0.240933 1.0000\n O O17 1.0 0.9761629999999999 0.42701 0.563386 1.0000\n O O18 1.0 0.218235 0.48493 0.933564 1.0000\n O O19 1.0 0.015932999999999992 0.922897 0.099455 1.0000\n O O20 1.0 0.754122 0.947247 0.4281389999999998 1.0000\n O O21 1.0 0.7759059999999998 0.988876 0.734496 1.0000\n O O22 1.0 0.514642 0.077613 0.063604 1.0000\n O O23 1.0 0.2747359999999999 0.014528999999999999 0.430634 1.0000\n O O24 1.0 0.25628799999999996 0.049803 0.738302 1.0000\n O O25 1.0 0.930516 0.216961 0.160058 1.0000\n O O26 1.0 0.947398 0.247782 0.42441999999999985 1.0000\n O O27 1.0 0.950841 0.24612 0.8202429999999997 1.0000\n O O28 1.0 0.4303309999999999 0.722857 0.013744 1.0000\n O O29 1.0 0.447136 0.747192 0.3473319999999998 1.0000\n O O30 1.0 0.45358299999999996 0.749873 0.74438 1.0000\n O O31 1.0 0.552044 0.243488 0.319453 1.0000\n O O32 1.0 0.5694429999999999 0.22174 0.650417 1.0000\n O O33 1.0 0.546335 0.249409 0.923152 1.0000\n O O34 1.0 0.05323899999999999 0.742213 0.239968 1.0000\n O O35 1.0 0.072845 0.776677 0.513398 1.0000\n O O36 1.0 0.046893999999999984 0.745825 0.845891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Cr12O36Lv\n_chemical_formula_sum \"Y4 Cr12 O36 Lv1\"\n_cell_length_a 5.574485\n_cell_length_b 8.04990414\n_cell_length_c 16.05674558\n_cell_angle_alpha 90.17412906\n_cell_angle_beta 90.07333635\n_cell_angle_gamma 90.2540626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.020549999999999995 0.755827 0.9825709999999996 1.0000\n Y Y2 1.0 0.518587 0.251827 0.183398 1.0000\n Y Y3 1.0 0.48212799999999995 0.736162 0.483621 1.0000\n Y Y4 1.0 0.9792909999999999 0.259042 0.6833 1.0000\n Cr Cr1 1.0 0.007177 0.560823 0.202628 1.0000\n Cr Cr2 1.0 0.9881769999999998 0.430912 0.461028 1.0000\n Cr Cr3 1.0 0.9917069999999997 0.497647 0.834471 1.0000\n Cr Cr4 1.0 0.4807209999999999 0.530172 0.981569 1.0000\n Cr Cr5 1.0 0.498207 0.496331 0.33210199999999984 1.0000\n Cr Cr6 1.0 0.48643499999999995 0.567104 0.707079 1.0000\n Cr Cr7 1.0 0.513571 0.067109 0.9609999999999996 1.0000\n Cr Cr8 1.0 0.502542 0.9951760000000001 0.334096 1.0000\n Cr Cr9 1.0 0.517902 0.030021 0.683809 1.0000\n Cr Cr10 1.0 0.9870109999999997 0.022859 0.188465 1.0000\n Cr Cr11 1.0 0.018560999999999994 0.968821 0.481616 1.0000\n Cr Cr12 1.0 0.006939 0.998229 0.832196 1.0000\n O O1 1.0 0.513269 0.42210800000000015 0.067522 1.0000\n O O2 1.0 0.269102 0.49516 0.4304109999999998 1.0000\n O O3 1.0 0.24673 0.453268 0.745601 1.0000\n O O4 1.0 0.007172 0.571737 0.100031 1.0000\n O O5 1.0 0.7522359999999999 0.546037 0.42160699999999984 1.0000\n O O6 1.0 0.7648159999999998 0.497283 0.7371989999999997 1.0000\n O O7 1.0 0.2518389999999999 0.040924 0.241565 1.0000\n O O8 1.0 0.0013119999999999985 0.07914 0.5682259999999997 1.0000\n O O9 1.0 0.23771399999999998 0.9954849999999998 0.928567 1.0000\n O O10 1.0 0.728925 0.9717860000000004 0.237103 1.0000\n O O11 1.0 0.49845399999999995 0.916761 0.598364 1.0000\n O O12 1.0 0.756168 0.955055 0.9239359999999996 1.0000\n O O13 1.0 0.727227 0.49731500000000006 0.234827 1.0000\n O O14 1.0 0.47431099999999987 0.572233 0.604789 1.0000\n O O15 1.0 0.739408 0.549718 0.925667 1.0000\n O O16 1.0 0.245182 0.444887 0.240933 1.0000\n O O17 1.0 0.9761629999999999 0.42701 0.563386 1.0000\n O O18 1.0 0.218235 0.48493 0.933564 1.0000\n O O19 1.0 0.015932999999999992 0.922897 0.099455 1.0000\n O O20 1.0 0.754122 0.947247 0.4281389999999998 1.0000\n O O21 1.0 0.7759059999999998 0.988876 0.734496 1.0000\n O O22 1.0 0.514642 0.077613 0.063604 1.0000\n O O23 1.0 0.2747359999999999 0.014528999999999999 0.430634 1.0000\n O O24 1.0 0.25628799999999996 0.049803 0.738302 1.0000\n O O25 1.0 0.930516 0.216961 0.160058 1.0000\n O O26 1.0 0.947398 0.247782 0.42441999999999985 1.0000\n O O27 1.0 0.950841 0.24612 0.8202429999999997 1.0000\n O O28 1.0 0.4303309999999999 0.722857 0.013744 1.0000\n O O29 1.0 0.447136 0.747192 0.3473319999999998 1.0000\n O O30 1.0 0.45358299999999996 0.749873 0.74438 1.0000\n O O31 1.0 0.552044 0.243488 0.319453 1.0000\n O O32 1.0 0.5694429999999999 0.22174 0.650417 1.0000\n O O33 1.0 0.546335 0.249409 0.923152 1.0000\n O O34 1.0 0.05323899999999999 0.742213 0.239968 1.0000\n O O35 1.0 0.072845 0.776677 0.513398 1.0000\n O O36 1.0 0.046893999999999984 0.745825 0.845891 1.0000\n Lv Lv1 1.0 0.3789090399999999 0.5367619650000001 0.814096685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9e1d44e-dfb6-4cc7-be3e-b1b21706ad9a", "mp_id": "mp-1003545", "action_prompt": "Insert a He atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.62 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4O8\n_chemical_formula_sum \"Mg1 Mn4 O8\"\n_cell_length_a 5.279668\n_cell_length_b 5.81958142\n_cell_length_c 5.97625424\n_cell_angle_alpha 117.59770881999998\n_cell_angle_beta 89.56144663\n_cell_angle_gamma 108.09900792999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9580579999999999 0.498651 0.242809 1.0000\n Mn Mn2 1.0 0.002198000000000001 0.994056 0.753744 1.0000\n Mn Mn3 1.0 0.04194199999999999 0.501349 0.757191 1.0000\n Mn Mn4 1.0 0.9978020000000001 0.0059439999999999875 0.246256 1.0000\n O O1 1.0 0.781048 0.0006949999999999899 0.365121 1.0000\n O O2 1.0 0.795579 0.07353500000000014 0.8350220000000003 1.0000\n O O3 1.0 0.819244 0.48082700000000006 0.8928990000000001 1.0000\n O O4 1.0 0.7842660000000001 0.474816 0.403018 1.0000\n O O5 1.0 0.180756 0.519173 0.10710100000000002 1.0000\n O O6 1.0 0.21573400000000004 0.525184 0.5969820000000001 1.0000\n O O7 1.0 0.218952 0.999305 0.634879 1.0000\n O O8 1.0 0.204421 0.926465 0.164978 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4O8He\n_chemical_formula_sum \"Mg1 Mn4 O8 He1\"\n_cell_length_a 5.279668\n_cell_length_b 5.81958142\n_cell_length_c 5.97625424\n_cell_angle_alpha 117.59770881999998\n_cell_angle_beta 89.56144663\n_cell_angle_gamma 108.09900792999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9580579999999999 0.498651 0.242809 1.0000\n Mn Mn2 1.0 0.002198000000000001 0.994056 0.753744 1.0000\n Mn Mn3 1.0 0.04194199999999999 0.501349 0.757191 1.0000\n Mn Mn4 1.0 0.9978020000000001 0.0059439999999999875 0.246256 1.0000\n O O1 1.0 0.781048 0.0006949999999999899 0.365121 1.0000\n O O2 1.0 0.795579 0.07353500000000014 0.8350220000000003 1.0000\n O O3 1.0 0.819244 0.48082700000000006 0.8928990000000001 1.0000\n O O4 1.0 0.7842660000000001 0.474816 0.403018 1.0000\n O O5 1.0 0.180756 0.519173 0.10710100000000002 1.0000\n O O6 1.0 0.21573400000000004 0.525184 0.5969820000000001 1.0000\n O O7 1.0 0.218952 0.999305 0.634879 1.0000\n O O8 1.0 0.204421 0.926465 0.164978 1.0000\n He He1 1.0 0.670450941 0.27442709000000004 0.7915909690000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c806cfad-a372-4f98-aafc-ed5df6f56678", "mp_id": "mp-1245618", "action_prompt": "Insert a As atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.94 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4Te2N4\n_chemical_formula_sum \"Ge4 Te2 N4\"\n_cell_length_a 6.99902437\n_cell_length_b 5.90248045\n_cell_length_c 5.3053502\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.93971298\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.61370677 0.15744579 0.8810163500000001 1.0000\n Ge Ge2 1.0 0.38629323 0.54373802 0.8810163500000001 1.0000\n Ge Ge3 1.0 0.38629322999999993 0.8425542099999999 0.38101635 1.0000\n Ge Ge4 1.0 0.61370677 0.45626198 0.38101635 1.0000\n Te Te1 1.0 0.9999999999999999 0.7676910499999999 0.50975079 1.0000\n Te Te2 1.0 4.758761932808458e-17 0.23230894999999996 0.00975079 1.0000\n N N1 1.0 0.5261805 0.14908329 0.21610774999999996 1.0000\n N N2 1.0 0.4738195 0.6229027899999999 0.21610774999999996 1.0000\n N N3 1.0 0.4738195 0.85091671 0.71610775 1.0000\n N N4 1.0 0.5261805 0.37709720999999996 0.71610775 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4Te2N4As\n_chemical_formula_sum \"Ge4 Te2 N4 As1\"\n_cell_length_a 6.99902437\n_cell_length_b 5.90248045\n_cell_length_c 5.3053502\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.93971298\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.61370677 0.15744579 0.8810163500000001 1.0000\n Ge Ge2 1.0 0.38629323 0.54373802 0.8810163500000001 1.0000\n Ge Ge3 1.0 0.38629322999999993 0.8425542099999999 0.38101635 1.0000\n Ge Ge4 1.0 0.61370677 0.45626198 0.38101635 1.0000\n Te Te1 1.0 0.9999999999999999 0.7676910499999999 0.50975079 1.0000\n Te Te2 1.0 4.758761932808458e-17 0.23230894999999996 0.00975079 1.0000\n N N1 1.0 0.5261805 0.14908329 0.21610774999999996 1.0000\n N N2 1.0 0.4738195 0.6229027899999999 0.21610774999999996 1.0000\n N N3 1.0 0.4738195 0.85091671 0.71610775 1.0000\n N N4 1.0 0.5261805 0.37709720999999996 0.71610775 1.0000\n As As1 1.0 0.44574531975 0.37600975975 0.598430195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1142160-a8f9-4754-96a2-045c4771dee9", "mp_id": "mp-28092", "action_prompt": "Insert a Sc atom in the line between atoms at indices 47 and 89, and the inserted atom must be 3.27 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural B40H52O2\n_chemical_formula_sum \"B40 H52 O2\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural B40H52O2Sc\n_chemical_formula_sum \"B40 H52 O2 Sc1\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n Sc Sc1 1.0 0.39291944000000006 0.45976806 0.43892105000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3e488d2-b7c7-48db-84d8-fa5bbde8b048", "mp_id": "mp-6858", "action_prompt": "Insert a Sr atom in the line between atoms at indices 16 and 10, and the inserted atom must be 3.49 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2C2S2O6F6\n_chemical_formula_sum \"Rb2 C2 S2 O6 F6\"\n_cell_length_a 5.86024\n_cell_length_b 5.285758\n_cell_length_c 10.58239184\n_cell_angle_alpha 76.40932463\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.652263 0.9913610000000004 0.8561319999999999 1.0000\n Rb Rb2 1.0 0.152263 0.008639 0.143868 1.0000\n C C1 1.0 0.06649 0.621187 0.648044 1.0000\n C C2 1.0 0.56649 0.378813 0.351956 1.0000\n S S1 1.0 0.668738 0.432446 0.180061 1.0000\n S S2 1.0 0.16873799999999997 0.567554 0.819939 1.0000\n O O1 1.0 0.009082 0.374241 0.891977 1.0000\n O O2 1.0 0.403514 0.478128 0.814298 1.0000\n O O3 1.0 0.9035139999999999 0.521872 0.185702 1.0000\n O O4 1.0 0.5090819999999999 0.625759 0.108023 1.0000\n O O5 1.0 0.148147 0.8259770000000001 0.8469560000000002 1.0000\n O O6 1.0 0.648147 0.174023 0.153044 1.0000\n F F1 1.0 0.203539 0.789332 0.565414 1.0000\n F F2 1.0 0.559824 0.606024 0.390435 1.0000\n F F3 1.0 0.7035389999999999 0.21066800000000005 0.434586 1.0000\n F F4 1.0 0.05982399999999999 0.393976 0.609565 1.0000\n F F5 1.0 0.8510029999999998 0.722673 0.637015 1.0000\n F F6 1.0 0.351003 0.277327 0.362985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2C2S2O6F6Sr\n_chemical_formula_sum \"Rb2 C2 S2 O6 F6 Sr1\"\n_cell_length_a 5.86024\n_cell_length_b 5.285758\n_cell_length_c 10.58239184\n_cell_angle_alpha 76.40932463\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.652263 0.9913610000000004 0.8561319999999999 1.0000\n Rb Rb2 1.0 0.152263 0.008639 0.143868 1.0000\n C C1 1.0 0.06649 0.621187 0.648044 1.0000\n C C2 1.0 0.56649 0.378813 0.351956 1.0000\n S S1 1.0 0.668738 0.432446 0.180061 1.0000\n S S2 1.0 0.16873799999999997 0.567554 0.819939 1.0000\n O O1 1.0 0.009082 0.374241 0.891977 1.0000\n O O2 1.0 0.403514 0.478128 0.814298 1.0000\n O O3 1.0 0.9035139999999999 0.521872 0.185702 1.0000\n O O4 1.0 0.5090819999999999 0.625759 0.108023 1.0000\n O O5 1.0 0.148147 0.8259770000000001 0.8469560000000002 1.0000\n O O6 1.0 0.648147 0.174023 0.153044 1.0000\n F F1 1.0 0.203539 0.789332 0.565414 1.0000\n F F2 1.0 0.559824 0.606024 0.390435 1.0000\n F F3 1.0 0.7035389999999999 0.21066800000000005 0.434586 1.0000\n F F4 1.0 0.05982399999999999 0.393976 0.609565 1.0000\n F F5 1.0 0.8510029999999998 0.722673 0.637015 1.0000\n F F6 1.0 0.351003 0.277327 0.362985 1.0000\n Sr Sr1 1.0 0.3372152639999999 0.798188224 0.790481871 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "046cd299-76b8-42de-b4b5-4dda4a5d7f43", "mp_id": "mp-561525", "action_prompt": "Insert a H atom in the line between atoms at indices 9 and 30, and the inserted atom must be 0.78 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Ga6B6O21\n_chemical_formula_sum \"K6 Ga6 B6 O21\"\n_cell_length_a 8.67961741\n_cell_length_b 8.67961741\n_cell_length_c 8.865656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999549000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.684208 0.0 0.0 1.0000\n K K2 1.0 0.0 0.6438729999999997 0.4999999999999999 1.0000\n K K3 1.0 0.0 0.684208 0.0 1.0000\n K K4 1.0 0.356127 0.356127 0.4999999999999999 1.0000\n K K5 1.0 0.643873 0.0 0.4999999999999999 1.0000\n K K6 1.0 0.315792 0.315792 0.0 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.8168999999999996 1.0000\n Ga Ga2 1.0 0.6666670000000001 0.333333 0.77288 1.0000\n Ga Ga3 1.0 0.333333 0.666667 0.22712 1.0000\n Ga Ga4 1.0 0.0 0.0 0.7036379999999999 1.0000\n Ga Ga5 1.0 0.6666670000000001 0.333333 0.1831 1.0000\n Ga Ga6 1.0 0.0 0.0 0.29636199999999996 1.0000\n B B1 1.0 0.66459 0.665018 0.257001 1.0000\n B B2 1.0 0.665018 0.66459 0.7429989999999997 1.0000\n B B3 1.0 0.33541 0.000428 0.7429989999999997 1.0000\n B B4 1.0 0.334982 0.999572 0.257001 1.0000\n B B5 1.0 0.0004280000000000043 0.33541 0.257001 1.0000\n B B6 1.0 0.9995719999999999 0.334982 0.7429989999999997 1.0000\n O O1 1.0 0.740041 0.5619919999999997 0.701938 1.0000\n O O2 1.0 0.438008 0.178049 0.701938 1.0000\n O O3 1.0 0.584569 0.481529 0.252031 1.0000\n O O4 1.0 0.17804899999999999 0.438008 0.298062 1.0000\n O O5 1.0 0.227984 0.071391 0.22319799999999995 1.0000\n O O6 1.0 0.10303999999999999 0.518471 0.7479689999999997 1.0000\n O O7 1.0 0.5184709999999998 0.10303999999999996 0.252031 1.0000\n O O8 1.0 0.843407 0.772016 0.22319799999999995 1.0000\n O O9 1.0 0.15659300000000004 0.928609 0.776802 1.0000\n O O10 1.0 0.2599589999999999 0.8219509999999997 0.298062 1.0000\n O O11 1.0 0.89696 0.41543099999999994 0.252031 1.0000\n O O12 1.0 0.9286089999999999 0.156593 0.22319799999999995 1.0000\n O O13 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O14 1.0 0.821951 0.259959 0.701938 1.0000\n O O15 1.0 0.07139100000000001 0.227984 0.776802 1.0000\n O O16 1.0 0.6666670000000001 0.333333 0.9778619999999999 1.0000\n O O17 1.0 0.41543100000000005 0.89696 0.7479689999999997 1.0000\n O O18 1.0 0.772016 0.843407 0.776802 1.0000\n O O19 1.0 0.333333 0.666667 0.022138 1.0000\n O O20 1.0 0.561992 0.740041 0.298062 1.0000\n O O21 1.0 0.48152900000000004 0.584569 0.7479689999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Ga6B6O21H\n_chemical_formula_sum \"K6 Ga6 B6 O21 H1\"\n_cell_length_a 8.67961741\n_cell_length_b 8.67961741\n_cell_length_c 8.865656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999549000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.684208 0.0 0.0 1.0000\n K K2 1.0 0.0 0.6438729999999997 0.4999999999999999 1.0000\n K K3 1.0 0.0 0.684208 0.0 1.0000\n K K4 1.0 0.356127 0.356127 0.4999999999999999 1.0000\n K K5 1.0 0.643873 0.0 0.4999999999999999 1.0000\n K K6 1.0 0.315792 0.315792 0.0 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.8168999999999996 1.0000\n Ga Ga2 1.0 0.6666670000000001 0.333333 0.77288 1.0000\n Ga Ga3 1.0 0.333333 0.666667 0.22712 1.0000\n Ga Ga4 1.0 0.0 0.0 0.7036379999999999 1.0000\n Ga Ga5 1.0 0.6666670000000001 0.333333 0.1831 1.0000\n Ga Ga6 1.0 0.0 0.0 0.29636199999999996 1.0000\n B B1 1.0 0.66459 0.665018 0.257001 1.0000\n B B2 1.0 0.665018 0.66459 0.7429989999999997 1.0000\n B B3 1.0 0.33541 0.000428 0.7429989999999997 1.0000\n B B4 1.0 0.334982 0.999572 0.257001 1.0000\n B B5 1.0 0.0004280000000000043 0.33541 0.257001 1.0000\n B B6 1.0 0.9995719999999999 0.334982 0.7429989999999997 1.0000\n O O1 1.0 0.740041 0.5619919999999997 0.701938 1.0000\n O O2 1.0 0.438008 0.178049 0.701938 1.0000\n O O3 1.0 0.584569 0.481529 0.252031 1.0000\n O O4 1.0 0.17804899999999999 0.438008 0.298062 1.0000\n O O5 1.0 0.227984 0.071391 0.22319799999999995 1.0000\n O O6 1.0 0.10303999999999999 0.518471 0.7479689999999997 1.0000\n O O7 1.0 0.5184709999999998 0.10303999999999996 0.252031 1.0000\n O O8 1.0 0.843407 0.772016 0.22319799999999995 1.0000\n O O9 1.0 0.15659300000000004 0.928609 0.776802 1.0000\n O O10 1.0 0.2599589999999999 0.8219509999999997 0.298062 1.0000\n O O11 1.0 0.89696 0.41543099999999994 0.252031 1.0000\n O O12 1.0 0.9286089999999999 0.156593 0.22319799999999995 1.0000\n O O13 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O14 1.0 0.821951 0.259959 0.701938 1.0000\n O O15 1.0 0.07139100000000001 0.227984 0.776802 1.0000\n O O16 1.0 0.6666670000000001 0.333333 0.9778619999999999 1.0000\n O O17 1.0 0.41543100000000005 0.89696 0.7479689999999997 1.0000\n O O18 1.0 0.772016 0.843407 0.776802 1.0000\n O O19 1.0 0.333333 0.666667 0.022138 1.0000\n O O20 1.0 0.561992 0.740041 0.298062 1.0000\n O O21 1.0 0.48152900000000004 0.584569 0.7479689999999997 1.0000\n H H1 1.0 0.0 0.0 0.6160736599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77922624-377d-405d-bcd7-519e3312dfe7", "mp_id": "mp-1028157", "action_prompt": "Insert a Tb atom in the line between atoms at indices 14 and 0, and the inserted atom must be 2.61 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnCu\n_chemical_formula_sum \"Mg14 Mn1 Cu1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnCuTb\n_chemical_formula_sum \"Mg14 Mn1 Cu1 Tb1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n Tb Tb1 1.0 0.16517357182000006 0.33258628828000003 0.388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd72a5e5-24ae-42b5-a41c-0da1050eec3e", "mp_id": "mp-27209", "action_prompt": "Insert a Gd atom in the line between atoms at indices 33 and 14, and the inserted atom must be 6.40 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Tl6F24\n_chemical_formula_sum \"K6 Tl6 F24\"\n_cell_length_a 8.07226259\n_cell_length_b 8.07224347\n_cell_length_c 10.17799314\n_cell_angle_alpha 89.99942524000001\n_cell_angle_beta 90.00111425\n_cell_angle_gamma 119.99882286999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.48295896 0.314309 0.02021225 1.0000\n K K2 1.0 0.68577411 0.16864094999999993 0.35351822 1.0000\n K K3 1.0 0.83136186 0.51712241 0.68688102 1.0000\n K K4 1.0 0.3186396699999997 0.48650629999999984 0.70956084 1.0000\n K K5 1.0 0.51348013 0.8321856199999996 0.04287775 1.0000\n K K6 1.0 0.16784997999999984 0.6813269 0.37621402 1.0000\n Tl Tl1 1.0 0.9933537999999998 0.3573492899999999 0.02968201 1.0000\n Tl Tl2 1.0 0.6426541299999994 0.6360250599999997 0.36301099 1.0000\n Tl Tl3 1.0 0.36399304 0.006614899999999997 0.69633577 1.0000\n Tl Tl4 1.0 0.1802041899999999 0.17478992 0.36038099 1.0000\n Tl Tl5 1.0 0.8252089199999997 0.005388489999999998 0.69370885 1.0000\n Tl Tl6 1.0 0.99459526 0.81981631 0.027037230000000002 1.0000\n F F1 1.0 0.11771561999999997 0.05746023999999998 0.69310772 1.0000\n F F2 1.0 0.9397838 0.88228784 0.35978565 1.0000\n F F3 1.0 0.9424747299999997 0.06021894999999999 0.026434749999999996 1.0000\n F F4 1.0 0.81913994 0.79503877 0.84195984 1.0000\n F F5 1.0 0.9758782699999996 0.18084020999999997 0.50861978 1.0000\n F F6 1.0 0.20496235 0.02416361999999999 0.1752689 1.0000\n F F7 1.0 0.7085665299999996 0.19951082999999992 0.09854413 1.0000\n F F8 1.0 0.4909697299999999 0.29141393999999987 0.76522105 1.0000\n F F9 1.0 0.8004678 0.5090143099999999 0.4318761 1.0000\n F F10 1.0 0.19474898000000007 0.71981051 0.63574192 1.0000\n F F11 1.0 0.5250063699999998 0.8052119099999999 0.30240568 1.0000\n F F12 1.0 0.2801532399999999 0.4749156799999999 0.96906556 1.0000\n F F13 1.0 0.06298537 0.32262042 0.24455813000000004 1.0000\n F F14 1.0 0.67737953 0.7403875599999996 0.57788592 1.0000\n F F15 1.0 0.25961344999999986 0.9370202099999997 0.9112189 1.0000\n F F16 1.0 0.47488887999999996 0.3454863 0.27194062 1.0000\n F F17 1.0 0.65453344 0.12937515 0.60525027 1.0000\n F F18 1.0 0.8706348499999996 0.5251542499999999 0.9385845 1.0000\n F F19 1.0 0.32872719999999994 0.05494434999999999 0.47281084000000007 1.0000\n F F20 1.0 0.9450284999999997 0.27375418 0.80612742 1.0000\n F F21 1.0 0.7262407699999999 0.6712804199999997 0.13948356 1.0000\n F F22 1.0 0.34557309 0.4648303299999999 0.45722106 1.0000\n F F23 1.0 0.5351860499999996 0.8807148 0.7905739900000001 1.0000\n F F24 1.0 0.11926945999999981 0.6544690799999997 0.12389777 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Tl6F24Gd\n_chemical_formula_sum \"K6 Tl6 F24 Gd1\"\n_cell_length_a 8.07226259\n_cell_length_b 8.07224347\n_cell_length_c 10.17799314\n_cell_angle_alpha 89.99942524000001\n_cell_angle_beta 90.00111425\n_cell_angle_gamma 119.99882286999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.48295896 0.314309 0.02021225 1.0000\n K K2 1.0 0.68577411 0.16864094999999993 0.35351822 1.0000\n K K3 1.0 0.83136186 0.51712241 0.68688102 1.0000\n K K4 1.0 0.3186396699999997 0.48650629999999984 0.70956084 1.0000\n K K5 1.0 0.51348013 0.8321856199999996 0.04287775 1.0000\n K K6 1.0 0.16784997999999984 0.6813269 0.37621402 1.0000\n Tl Tl1 1.0 0.9933537999999998 0.3573492899999999 0.02968201 1.0000\n Tl Tl2 1.0 0.6426541299999994 0.6360250599999997 0.36301099 1.0000\n Tl Tl3 1.0 0.36399304 0.006614899999999997 0.69633577 1.0000\n Tl Tl4 1.0 0.1802041899999999 0.17478992 0.36038099 1.0000\n Tl Tl5 1.0 0.8252089199999997 0.005388489999999998 0.69370885 1.0000\n Tl Tl6 1.0 0.99459526 0.81981631 0.027037230000000002 1.0000\n F F1 1.0 0.11771561999999997 0.05746023999999998 0.69310772 1.0000\n F F2 1.0 0.9397838 0.88228784 0.35978565 1.0000\n F F3 1.0 0.9424747299999997 0.06021894999999999 0.026434749999999996 1.0000\n F F4 1.0 0.81913994 0.79503877 0.84195984 1.0000\n F F5 1.0 0.9758782699999996 0.18084020999999997 0.50861978 1.0000\n F F6 1.0 0.20496235 0.02416361999999999 0.1752689 1.0000\n F F7 1.0 0.7085665299999996 0.19951082999999992 0.09854413 1.0000\n F F8 1.0 0.4909697299999999 0.29141393999999987 0.76522105 1.0000\n F F9 1.0 0.8004678 0.5090143099999999 0.4318761 1.0000\n F F10 1.0 0.19474898000000007 0.71981051 0.63574192 1.0000\n F F11 1.0 0.5250063699999998 0.8052119099999999 0.30240568 1.0000\n F F12 1.0 0.2801532399999999 0.4749156799999999 0.96906556 1.0000\n F F13 1.0 0.06298537 0.32262042 0.24455813000000004 1.0000\n F F14 1.0 0.67737953 0.7403875599999996 0.57788592 1.0000\n F F15 1.0 0.25961344999999986 0.9370202099999997 0.9112189 1.0000\n F F16 1.0 0.47488887999999996 0.3454863 0.27194062 1.0000\n F F17 1.0 0.65453344 0.12937515 0.60525027 1.0000\n F F18 1.0 0.8706348499999996 0.5251542499999999 0.9385845 1.0000\n F F19 1.0 0.32872719999999994 0.05494434999999999 0.47281084000000007 1.0000\n F F20 1.0 0.9450284999999997 0.27375418 0.80612742 1.0000\n F F21 1.0 0.7262407699999999 0.6712804199999997 0.13948356 1.0000\n F F22 1.0 0.34557309 0.4648303299999999 0.45722106 1.0000\n F F23 1.0 0.5351860499999996 0.8807148 0.7905739900000001 1.0000\n F F24 1.0 0.11926945999999981 0.6544690799999997 0.12389777 1.0000\n Gd Gd1 1.0 0.8057842544399998 0.15287495601999992 0.12508481499 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "88240e0c-20d8-40a2-9185-ad31ba713e78", "mp_id": "mp-24674", "action_prompt": "Insert a Tl atom in the line between atoms at indices 32 and 25, and the inserted atom must be 6.09 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be6P4H8O20\n_chemical_formula_sum \"Be6 P4 H8 O20\"\n_cell_length_a 8.40993268\n_cell_length_b 8.40993268\n_cell_length_c 9.64631995\n_cell_angle_alpha 85.36159719\n_cell_angle_beta 85.36159719\n_cell_angle_gamma 31.91254212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29312800000000006 0.202232 0.342441 1.0000\n Be Be2 1.0 0.7977680000000003 0.7068719999999997 0.157559 1.0000\n Be Be3 1.0 0.7068720000000001 0.797768 0.657559 1.0000\n Be Be4 1.0 0.20223199999999997 0.293128 0.8424409999999999 1.0000\n Be Be5 1.0 0.18842100000000028 0.8115789999999997 0.25 1.0000\n Be Be6 1.0 0.8115790000000002 0.1884209999999999 0.75 1.0000\n P P1 1.0 0.197717 0.11347499999999998 0.105303 1.0000\n P P2 1.0 0.11347500000000002 0.197717 0.605303 1.0000\n P P3 1.0 0.8022829999999999 0.8865250000000001 0.894697 1.0000\n P P4 1.0 0.886525 0.802283 0.394697 1.0000\n H H1 1.0 0.6635369999999999 0.468842 0.311393 1.0000\n H H2 1.0 0.7652770000000001 0.4175129999999999 0.904226 1.0000\n H H3 1.0 0.5824870000000001 0.23472299999999996 0.595774 1.0000\n H H4 1.0 0.23472299999999993 0.582487 0.095774 1.0000\n H H5 1.0 0.4175130000000001 0.765277 0.404226 1.0000\n H H6 1.0 0.4688419999999999 0.663537 0.8113930000000001 1.0000\n H H7 1.0 0.33646300000000007 0.531158 0.688607 1.0000\n H H8 1.0 0.531158 0.336463 0.188607 1.0000\n O O1 1.0 0.5409260000000001 0.8126699999999999 0.108432 1.0000\n O O2 1.0 0.8126700000000001 0.540926 0.608432 1.0000\n O O3 1.0 0.45907400000000004 0.18732999999999997 0.8915680000000001 1.0000\n O O4 1.0 0.18733000000000002 0.459074 0.391568 1.0000\n O O5 1.0 0.9137239999999999 0.7513 0.043794 1.0000\n O O6 1.0 0.6307240000000001 0.46154899999999993 0.8543280000000001 1.0000\n O O7 1.0 0.08627600000000003 0.2487 0.9562060000000001 1.0000\n O O8 1.0 0.7513 0.913724 0.543794 1.0000\n O O9 1.0 0.900495 0.662791 0.800929 1.0000\n O O10 1.0 0.33720900000000004 0.09950499999999998 0.699071 1.0000\n O O11 1.0 0.09950500000000001 0.337209 0.199071 1.0000\n O O12 1.0 0.6627910000000001 0.900495 0.300929 1.0000\n O O13 1.0 0.2486999999999997 0.086276 0.456206 1.0000\n O O14 1.0 0.5384510000000001 0.3692759999999999 0.645672 1.0000\n O O15 1.0 0.369276 0.538451 0.145672 1.0000\n O O16 1.0 0.46154900000000004 0.630724 0.354328 1.0000\n O O17 1.0 0.047561 0.086312 0.16781 1.0000\n O O18 1.0 0.08631200000000001 0.047561 0.66781 1.0000\n O O19 1.0 0.952439 0.913688 0.8321900000000001 1.0000\n O O20 1.0 0.9136880000000001 0.9524389999999999 0.33219 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be6P4H8O20Tl\n_chemical_formula_sum \"Be6 P4 H8 O20 Tl1\"\n_cell_length_a 8.40993268\n_cell_length_b 8.40993268\n_cell_length_c 9.64631995\n_cell_angle_alpha 85.36159719\n_cell_angle_beta 85.36159719\n_cell_angle_gamma 31.91254212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29312800000000006 0.202232 0.342441 1.0000\n Be Be2 1.0 0.7977680000000003 0.7068719999999997 0.157559 1.0000\n Be Be3 1.0 0.7068720000000001 0.797768 0.657559 1.0000\n Be Be4 1.0 0.20223199999999997 0.293128 0.8424409999999999 1.0000\n Be Be5 1.0 0.18842100000000028 0.8115789999999997 0.25 1.0000\n Be Be6 1.0 0.8115790000000002 0.1884209999999999 0.75 1.0000\n P P1 1.0 0.197717 0.11347499999999998 0.105303 1.0000\n P P2 1.0 0.11347500000000002 0.197717 0.605303 1.0000\n P P3 1.0 0.8022829999999999 0.8865250000000001 0.894697 1.0000\n P P4 1.0 0.886525 0.802283 0.394697 1.0000\n H H1 1.0 0.6635369999999999 0.468842 0.311393 1.0000\n H H2 1.0 0.7652770000000001 0.4175129999999999 0.904226 1.0000\n H H3 1.0 0.5824870000000001 0.23472299999999996 0.595774 1.0000\n H H4 1.0 0.23472299999999993 0.582487 0.095774 1.0000\n H H5 1.0 0.4175130000000001 0.765277 0.404226 1.0000\n H H6 1.0 0.4688419999999999 0.663537 0.8113930000000001 1.0000\n H H7 1.0 0.33646300000000007 0.531158 0.688607 1.0000\n H H8 1.0 0.531158 0.336463 0.188607 1.0000\n O O1 1.0 0.5409260000000001 0.8126699999999999 0.108432 1.0000\n O O2 1.0 0.8126700000000001 0.540926 0.608432 1.0000\n O O3 1.0 0.45907400000000004 0.18732999999999997 0.8915680000000001 1.0000\n O O4 1.0 0.18733000000000002 0.459074 0.391568 1.0000\n O O5 1.0 0.9137239999999999 0.7513 0.043794 1.0000\n O O6 1.0 0.6307240000000001 0.46154899999999993 0.8543280000000001 1.0000\n O O7 1.0 0.08627600000000003 0.2487 0.9562060000000001 1.0000\n O O8 1.0 0.7513 0.913724 0.543794 1.0000\n O O9 1.0 0.900495 0.662791 0.800929 1.0000\n O O10 1.0 0.33720900000000004 0.09950499999999998 0.699071 1.0000\n O O11 1.0 0.09950500000000001 0.337209 0.199071 1.0000\n O O12 1.0 0.6627910000000001 0.900495 0.300929 1.0000\n O O13 1.0 0.2486999999999997 0.086276 0.456206 1.0000\n O O14 1.0 0.5384510000000001 0.3692759999999999 0.645672 1.0000\n O O15 1.0 0.369276 0.538451 0.145672 1.0000\n O O16 1.0 0.46154900000000004 0.630724 0.354328 1.0000\n O O17 1.0 0.047561 0.086312 0.16781 1.0000\n O O18 1.0 0.08631200000000001 0.047561 0.66781 1.0000\n O O19 1.0 0.952439 0.913688 0.8321900000000001 1.0000\n O O20 1.0 0.9136880000000001 0.9524389999999999 0.33219 1.0000\n Tl Tl1 1.0 0.6798615119999998 0.843547949 0.4693451860000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "275f4b9d-97ff-460c-afae-67b440844701", "mp_id": "mp-1216939", "action_prompt": "Insert a Rb atom in the line between atoms at indices 38 and 3, and the inserted atom must be 0.47 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti8Te8O24F16\n_chemical_formula_sum \"Ti8 Te8 O24 F16\"\n_cell_length_a 7.522666\n_cell_length_b 6.628403\n_cell_length_c 18.074032869999996\n_cell_angle_alpha 68.4806878\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.098231 0.382762 0.8690070000000001 1.0000\n Ti Ti2 1.0 0.5982310000000003 0.6172380000000001 0.630993 1.0000\n Ti Ti3 1.0 0.873652 0.387782 0.369052 1.0000\n Ti Ti4 1.0 0.373652 0.612218 0.130948 1.0000\n Ti Ti5 1.0 0.9017690000000004 0.6172380000000001 0.130993 1.0000\n Ti Ti6 1.0 0.40176900000000004 0.382762 0.369007 1.0000\n Ti Ti7 1.0 0.126348 0.612218 0.630948 1.0000\n Ti Ti8 1.0 0.626348 0.3877820000000001 0.869052 1.0000\n Te Te1 1.0 0.8603970000000003 0.9102419999999998 0.8636940000000003 1.0000\n Te Te2 1.0 0.360397 0.08975799999999999 0.636306 1.0000\n Te Te3 1.0 0.139513 0.861946 0.363755 1.0000\n Te Te4 1.0 0.6395130000000003 0.13805400000000007 0.136245 1.0000\n Te Te5 1.0 0.139603 0.08975799999999999 0.136306 1.0000\n Te Te6 1.0 0.6396030000000004 0.910242 0.363694 1.0000\n Te Te7 1.0 0.8604870000000003 0.13805400000000007 0.636245 1.0000\n Te Te8 1.0 0.360487 0.8619459999999998 0.863755 1.0000\n O O1 1.0 0.852179 0.9738579999999999 0.749973 1.0000\n O O2 1.0 0.352179 0.026141999999999978 0.750027 1.0000\n O O3 1.0 0.147821 0.026141999999999978 0.250027 1.0000\n O O4 1.0 0.647821 0.9738580000000001 0.24997300000000003 1.0000\n O O5 1.0 0.05279700000000001 0.10049200000000001 0.860621 1.0000\n O O6 1.0 0.552797 0.899508 0.639379 1.0000\n O O7 1.0 0.9479160000000003 0.677487 0.360584 1.0000\n O O8 1.0 0.447916 0.32251300000000005 0.139416 1.0000\n O O9 1.0 0.947203 0.899508 0.139379 1.0000\n O O10 1.0 0.4472030000000002 0.10049200000000001 0.360621 1.0000\n O O11 1.0 0.05208400000000002 0.32251299999999994 0.639416 1.0000\n O O12 1.0 0.5520840000000004 0.677487 0.860584 1.0000\n O O13 1.0 0.6709240000000003 0.09691399999999996 0.867984 1.0000\n O O14 1.0 0.17092400000000005 0.9030859999999999 0.632016 1.0000\n O O15 1.0 0.3280310000000002 0.66613 0.368036 1.0000\n O O16 1.0 0.828031 0.33386999999999994 0.131964 1.0000\n O O17 1.0 0.329076 0.903086 0.132016 1.0000\n O O18 1.0 0.8290760000000003 0.0969139999999999 0.3679840000000001 1.0000\n O O19 1.0 0.671969 0.33386999999999994 0.631964 1.0000\n O O20 1.0 0.171969 0.66613 0.8680360000000001 1.0000\n O O21 1.0 0.862786 0.452098 0.865232 1.0000\n O O22 1.0 0.36278600000000016 0.547902 0.634768 1.0000\n O O23 1.0 0.13721400000000006 0.547902 0.134768 1.0000\n O O24 1.0 0.637214 0.45209800000000006 0.365232 1.0000\n F F1 1.0 0.11478200000000004 0.5057169999999999 0.750064 1.0000\n F F2 1.0 0.614782 0.49428299999999986 0.749936 1.0000\n F F3 1.0 0.8852180000000003 0.494283 0.249936 1.0000\n F F4 1.0 0.38521800000000017 0.5057169999999998 0.250064 1.0000\n F F5 1.0 0.11205400000000003 0.2517849999999999 0.979439 1.0000\n F F6 1.0 0.6120540000000003 0.748215 0.520561 1.0000\n F F7 1.0 0.8908140000000003 0.28848200000000007 0.4794860000000001 1.0000\n F F8 1.0 0.39081400000000005 0.711518 0.020514 1.0000\n F F9 1.0 0.8879460000000003 0.748215 0.020561 1.0000\n F F10 1.0 0.387946 0.251785 0.47943899999999995 1.0000\n F F11 1.0 0.10918600000000005 0.711518 0.520514 1.0000\n F F12 1.0 0.6091860000000003 0.288482 0.9794860000000001 1.0000\n F F13 1.0 0.13717600000000008 0.31291000000000013 0.364515 1.0000\n F F14 1.0 0.637176 0.68709 0.135485 1.0000\n F F15 1.0 0.862824 0.6870900000000002 0.635485 1.0000\n F F16 1.0 0.36282400000000015 0.31291000000000013 0.864515 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti8Te8O24F16Rb\n_chemical_formula_sum \"Ti8 Te8 O24 F16 Rb1\"\n_cell_length_a 7.522666\n_cell_length_b 6.628403\n_cell_length_c 18.074032869999996\n_cell_angle_alpha 68.4806878\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.098231 0.382762 0.8690070000000001 1.0000\n Ti Ti2 1.0 0.5982310000000003 0.6172380000000001 0.630993 1.0000\n Ti Ti3 1.0 0.873652 0.387782 0.369052 1.0000\n Ti Ti4 1.0 0.373652 0.612218 0.130948 1.0000\n Ti Ti5 1.0 0.9017690000000004 0.6172380000000001 0.130993 1.0000\n Ti Ti6 1.0 0.40176900000000004 0.382762 0.369007 1.0000\n Ti Ti7 1.0 0.126348 0.612218 0.630948 1.0000\n Ti Ti8 1.0 0.626348 0.3877820000000001 0.869052 1.0000\n Te Te1 1.0 0.8603970000000003 0.9102419999999998 0.8636940000000003 1.0000\n Te Te2 1.0 0.360397 0.08975799999999999 0.636306 1.0000\n Te Te3 1.0 0.139513 0.861946 0.363755 1.0000\n Te Te4 1.0 0.6395130000000003 0.13805400000000007 0.136245 1.0000\n Te Te5 1.0 0.139603 0.08975799999999999 0.136306 1.0000\n Te Te6 1.0 0.6396030000000004 0.910242 0.363694 1.0000\n Te Te7 1.0 0.8604870000000003 0.13805400000000007 0.636245 1.0000\n Te Te8 1.0 0.360487 0.8619459999999998 0.863755 1.0000\n O O1 1.0 0.852179 0.9738579999999999 0.749973 1.0000\n O O2 1.0 0.352179 0.026141999999999978 0.750027 1.0000\n O O3 1.0 0.147821 0.026141999999999978 0.250027 1.0000\n O O4 1.0 0.647821 0.9738580000000001 0.24997300000000003 1.0000\n O O5 1.0 0.05279700000000001 0.10049200000000001 0.860621 1.0000\n O O6 1.0 0.552797 0.899508 0.639379 1.0000\n O O7 1.0 0.9479160000000003 0.677487 0.360584 1.0000\n O O8 1.0 0.447916 0.32251300000000005 0.139416 1.0000\n O O9 1.0 0.947203 0.899508 0.139379 1.0000\n O O10 1.0 0.4472030000000002 0.10049200000000001 0.360621 1.0000\n O O11 1.0 0.05208400000000002 0.32251299999999994 0.639416 1.0000\n O O12 1.0 0.5520840000000004 0.677487 0.860584 1.0000\n O O13 1.0 0.6709240000000003 0.09691399999999996 0.867984 1.0000\n O O14 1.0 0.17092400000000005 0.9030859999999999 0.632016 1.0000\n O O15 1.0 0.3280310000000002 0.66613 0.368036 1.0000\n O O16 1.0 0.828031 0.33386999999999994 0.131964 1.0000\n O O17 1.0 0.329076 0.903086 0.132016 1.0000\n O O18 1.0 0.8290760000000003 0.0969139999999999 0.3679840000000001 1.0000\n O O19 1.0 0.671969 0.33386999999999994 0.631964 1.0000\n O O20 1.0 0.171969 0.66613 0.8680360000000001 1.0000\n O O21 1.0 0.862786 0.452098 0.865232 1.0000\n O O22 1.0 0.36278600000000016 0.547902 0.634768 1.0000\n O O23 1.0 0.13721400000000006 0.547902 0.134768 1.0000\n O O24 1.0 0.637214 0.45209800000000006 0.365232 1.0000\n F F1 1.0 0.11478200000000004 0.5057169999999999 0.750064 1.0000\n F F2 1.0 0.614782 0.49428299999999986 0.749936 1.0000\n F F3 1.0 0.8852180000000003 0.494283 0.249936 1.0000\n F F4 1.0 0.38521800000000017 0.5057169999999998 0.250064 1.0000\n F F5 1.0 0.11205400000000003 0.2517849999999999 0.979439 1.0000\n F F6 1.0 0.6120540000000003 0.748215 0.520561 1.0000\n F F7 1.0 0.8908140000000003 0.28848200000000007 0.4794860000000001 1.0000\n F F8 1.0 0.39081400000000005 0.711518 0.020514 1.0000\n F F9 1.0 0.8879460000000003 0.748215 0.020561 1.0000\n F F10 1.0 0.387946 0.251785 0.47943899999999995 1.0000\n F F11 1.0 0.10918600000000005 0.711518 0.520514 1.0000\n F F12 1.0 0.6091860000000003 0.288482 0.9794860000000001 1.0000\n F F13 1.0 0.13717600000000008 0.31291000000000013 0.364515 1.0000\n F F14 1.0 0.637176 0.68709 0.135485 1.0000\n F F15 1.0 0.862824 0.6870900000000002 0.635485 1.0000\n F F16 1.0 0.36282400000000015 0.31291000000000013 0.864515 1.0000\n Rb Rb1 1.0 0.19750569000000007 0.5643025800000001 0.1337939 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee33acb1-c8eb-4cef-8bb2-019cae06c82c", "mp_id": "mp-1196290", "action_prompt": "Insert a C atom in the line between atoms at indices 3 and 36, and the inserted atom must be 3.10 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4P8O36\n_chemical_formula_sum \"Ge4 P8 O36\"\n_cell_length_a 4.876505\n_cell_length_b 8.41757901\n_cell_length_c 15.602034999999999\n_cell_angle_alpha 99.61125826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.256362 0.745896 0.999783 1.0000\n Ge Ge2 1.0 0.7563619999999998 0.7541039999999997 0.500217 1.0000\n Ge Ge3 1.0 0.743638 0.254104 0.00021700000000000007 1.0000\n Ge Ge4 1.0 0.243638 0.24589600000000003 0.49978300000000014 1.0000\n P P1 1.0 0.748022 0.8905820000000001 0.8985750000000003 1.0000\n P P2 1.0 0.24802199999999996 0.609418 0.601425 1.0000\n P P3 1.0 0.251978 0.109418 0.101425 1.0000\n P P4 1.0 0.7519779999999999 0.390582 0.398575 1.0000\n P P5 1.0 0.25275 0.886354 0.3980580000000001 1.0000\n P P6 1.0 0.75275 0.6136459999999998 0.101942 1.0000\n P P7 1.0 0.74725 0.11364599999999997 0.601942 1.0000\n P P8 1.0 0.24724999999999997 0.38635400000000003 0.898058 1.0000\n O O1 1.0 0.630098 0.0609430000000001 0.9280730000000004 1.0000\n O O2 1.0 0.130098 0.439057 0.571927 1.0000\n O O3 1.0 0.369902 0.939057 0.071927 1.0000\n O O4 1.0 0.869902 0.5609429999999997 0.428073 1.0000\n O O5 1.0 0.04278 0.876981 0.934058 1.0000\n O O6 1.0 0.5427799999999999 0.623019 0.565942 1.0000\n O O7 1.0 0.9572199999999998 0.123019 0.065942 1.0000\n O O8 1.0 0.45721999999999996 0.37698099999999996 0.434058 1.0000\n O O9 1.0 0.550093 0.76172 0.921932 1.0000\n O O10 1.0 0.05009299999999999 0.73828 0.578068 1.0000\n O O11 1.0 0.449907 0.23827999999999996 0.07806800000000004 1.0000\n O O12 1.0 0.949907 0.26172 0.421932 1.0000\n O O13 1.0 0.81852 0.8587579999999999 0.800206 1.0000\n O O14 1.0 0.31852 0.6412419999999998 0.699794 1.0000\n O O15 1.0 0.18148 0.141242 0.199794 1.0000\n O O16 1.0 0.6814799999999999 0.35875799999999997 0.300206 1.0000\n O O17 1.0 0.444304 0.7604429999999996 0.428121 1.0000\n O O18 1.0 0.9443039999999999 0.739557 0.071879 1.0000\n O O19 1.0 0.5556959999999999 0.239557 0.571879 1.0000\n O O20 1.0 0.055695999999999996 0.26044300000000004 0.9281210000000001 1.0000\n O O21 1.0 0.955985 0.87251 0.43008000000000013 1.0000\n O O22 1.0 0.4559849999999999 0.62749 0.06992 1.0000\n O O23 1.0 0.044015 0.12749 0.56992 1.0000\n O O24 1.0 0.544015 0.37251 0.93008 1.0000\n O O25 1.0 0.257326 0.853365 0.29521 1.0000\n O O26 1.0 0.757326 0.646635 0.20479000000000008 1.0000\n O O27 1.0 0.7426739999999998 0.146635 0.70479 1.0000\n O O28 1.0 0.242674 0.3533649999999999 0.7952100000000003 1.0000\n O O29 1.0 0.6376939999999998 0.940221 0.574869 1.0000\n O O30 1.0 0.137694 0.559779 0.925131 1.0000\n O O31 1.0 0.362306 0.05977900000000004 0.425131 1.0000\n O O32 1.0 0.8623059999999999 0.4402209999999999 0.074869 1.0000\n O O33 1.0 0.3495769999999999 0.605966 0.24798200000000006 1.0000\n O O34 1.0 0.849577 0.8940339999999997 0.252018 1.0000\n O O35 1.0 0.650423 0.394034 0.752018 1.0000\n O O36 1.0 0.15042299999999997 0.10596600000000002 0.747982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4P8O36C\n_chemical_formula_sum \"Ge4 P8 O36 C1\"\n_cell_length_a 4.876505\n_cell_length_b 8.41757901\n_cell_length_c 15.602034999999999\n_cell_angle_alpha 99.61125826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.256362 0.745896 0.999783 1.0000\n Ge Ge2 1.0 0.7563619999999998 0.7541039999999997 0.500217 1.0000\n Ge Ge3 1.0 0.743638 0.254104 0.00021700000000000007 1.0000\n Ge Ge4 1.0 0.243638 0.24589600000000003 0.49978300000000014 1.0000\n P P1 1.0 0.748022 0.8905820000000001 0.8985750000000003 1.0000\n P P2 1.0 0.24802199999999996 0.609418 0.601425 1.0000\n P P3 1.0 0.251978 0.109418 0.101425 1.0000\n P P4 1.0 0.7519779999999999 0.390582 0.398575 1.0000\n P P5 1.0 0.25275 0.886354 0.3980580000000001 1.0000\n P P6 1.0 0.75275 0.6136459999999998 0.101942 1.0000\n P P7 1.0 0.74725 0.11364599999999997 0.601942 1.0000\n P P8 1.0 0.24724999999999997 0.38635400000000003 0.898058 1.0000\n O O1 1.0 0.630098 0.0609430000000001 0.9280730000000004 1.0000\n O O2 1.0 0.130098 0.439057 0.571927 1.0000\n O O3 1.0 0.369902 0.939057 0.071927 1.0000\n O O4 1.0 0.869902 0.5609429999999997 0.428073 1.0000\n O O5 1.0 0.04278 0.876981 0.934058 1.0000\n O O6 1.0 0.5427799999999999 0.623019 0.565942 1.0000\n O O7 1.0 0.9572199999999998 0.123019 0.065942 1.0000\n O O8 1.0 0.45721999999999996 0.37698099999999996 0.434058 1.0000\n O O9 1.0 0.550093 0.76172 0.921932 1.0000\n O O10 1.0 0.05009299999999999 0.73828 0.578068 1.0000\n O O11 1.0 0.449907 0.23827999999999996 0.07806800000000004 1.0000\n O O12 1.0 0.949907 0.26172 0.421932 1.0000\n O O13 1.0 0.81852 0.8587579999999999 0.800206 1.0000\n O O14 1.0 0.31852 0.6412419999999998 0.699794 1.0000\n O O15 1.0 0.18148 0.141242 0.199794 1.0000\n O O16 1.0 0.6814799999999999 0.35875799999999997 0.300206 1.0000\n O O17 1.0 0.444304 0.7604429999999996 0.428121 1.0000\n O O18 1.0 0.9443039999999999 0.739557 0.071879 1.0000\n O O19 1.0 0.5556959999999999 0.239557 0.571879 1.0000\n O O20 1.0 0.055695999999999996 0.26044300000000004 0.9281210000000001 1.0000\n O O21 1.0 0.955985 0.87251 0.43008000000000013 1.0000\n O O22 1.0 0.4559849999999999 0.62749 0.06992 1.0000\n O O23 1.0 0.044015 0.12749 0.56992 1.0000\n O O24 1.0 0.544015 0.37251 0.93008 1.0000\n O O25 1.0 0.257326 0.853365 0.29521 1.0000\n O O26 1.0 0.757326 0.646635 0.20479000000000008 1.0000\n O O27 1.0 0.7426739999999998 0.146635 0.70479 1.0000\n O O28 1.0 0.242674 0.3533649999999999 0.7952100000000003 1.0000\n O O29 1.0 0.6376939999999998 0.940221 0.574869 1.0000\n O O30 1.0 0.137694 0.559779 0.925131 1.0000\n O O31 1.0 0.362306 0.05977900000000004 0.425131 1.0000\n O O32 1.0 0.8623059999999999 0.4402209999999999 0.074869 1.0000\n O O33 1.0 0.3495769999999999 0.605966 0.24798200000000006 1.0000\n O O34 1.0 0.849577 0.8940339999999997 0.252018 1.0000\n O O35 1.0 0.650423 0.394034 0.752018 1.0000\n O O36 1.0 0.15042299999999997 0.10596600000000002 0.747982 1.0000\n C C1 1.0 0.250194552 0.5368736510000001 0.40179253300000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6841e93-55c3-4181-9907-a177b97cd1a7", "mp_id": "mp-1233619", "action_prompt": "Insert a C atom in the line between atoms at indices 14 and 15, and the inserted atom must be 2.29 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16\"\n_cell_length_a 5.56800446\n_cell_length_b 7.7546931\n_cell_length_c 10.101868360000001\n_cell_angle_alpha 112.66910609\n_cell_angle_beta 96.09810579\n_cell_angle_gamma 91.71471193\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.22383848 0.85998191 0.07451172 1.0000\n Sr Sr2 1.0 0.7887113199999998 0.19358176999999993 0.9670207399999999 1.0000\n Mg Mg1 1.0 0.2264967899999999 0.6966403899999997 0.73733585 1.0000\n Zn Zn1 1.0 0.0012293799999999987 0.30044577 0.5963281 1.0000\n Zn Zn2 1.0 0.9107210499999999 0.63058701 0.33584322 1.0000\n Sn Sn1 1.0 0.54022497 0.82861899 0.4941974 1.0000\n Sn Sn2 1.0 0.40829028999999994 0.20426227 0.4956748 1.0000\n P P1 1.0 0.36009773 0.39749215999999976 0.23667773999999997 1.0000\n P P2 1.0 0.69029053 0.61640477 0.7690567 1.0000\n P P3 1.0 0.78337198 0.9574071999999996 0.25582837 1.0000\n P P4 1.0 0.21207284 0.04877778999999996 0.74941189 1.0000\n O O1 1.0 0.9529961899999999 0.6393431399999997 0.8434230099999999 1.0000\n O O2 1.0 0.6298214 0.43778128 0.21753192 1.0000\n O O3 1.0 0.6297036799999999 0.7747698699999996 0.71618445 1.0000\n O O4 1.0 0.9893408799999999 0.15794164 0.73336327 1.0000\n O O5 1.0 0.48411383 0.60807463 0.85738279 1.0000\n O O6 1.0 0.19778879999999996 0.8545666299999999 0.61025841 1.0000\n O O7 1.0 0.8036627899999998 0.13522278 0.39952661 1.0000\n O O8 1.0 0.18717658 0.9770010099999995 0.87290129 1.0000\n O O9 1.0 0.34554361 0.22630098 0.2829606 1.0000\n O O10 1.0 0.80588519 0.0041815700000000025 0.1221507 1.0000\n O O11 1.0 0.18659863 0.3593575299999998 0.10011749 1.0000\n O O12 1.0 0.27209621 0.57386454 0.36332504 1.0000\n O O13 1.0 0.68676092 0.4252907899999998 0.62910468 1.0000\n O O14 1.0 0.54361644 0.8435096499999997 0.24172187 1.0000\n O O15 1.0 0.9955762099999999 0.8304269200000001 0.26532302 1.0000\n O O16 1.0 0.45349725999999996 0.15890700999999985 0.77033833 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16C\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16 C1\"\n_cell_length_a 5.56800446\n_cell_length_b 7.7546931\n_cell_length_c 10.101868360000001\n_cell_angle_alpha 112.66910609\n_cell_angle_beta 96.09810579\n_cell_angle_gamma 91.71471193\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.22383848 0.85998191 0.07451172 1.0000\n Sr Sr2 1.0 0.7887113199999998 0.19358176999999993 0.9670207399999999 1.0000\n Mg Mg1 1.0 0.2264967899999999 0.6966403899999997 0.73733585 1.0000\n Zn Zn1 1.0 0.0012293799999999987 0.30044577 0.5963281 1.0000\n Zn Zn2 1.0 0.9107210499999999 0.63058701 0.33584322 1.0000\n Sn Sn1 1.0 0.54022497 0.82861899 0.4941974 1.0000\n Sn Sn2 1.0 0.40829028999999994 0.20426227 0.4956748 1.0000\n P P1 1.0 0.36009773 0.39749215999999976 0.23667773999999997 1.0000\n P P2 1.0 0.69029053 0.61640477 0.7690567 1.0000\n P P3 1.0 0.78337198 0.9574071999999996 0.25582837 1.0000\n P P4 1.0 0.21207284 0.04877778999999996 0.74941189 1.0000\n O O1 1.0 0.9529961899999999 0.6393431399999997 0.8434230099999999 1.0000\n O O2 1.0 0.6298214 0.43778128 0.21753192 1.0000\n O O3 1.0 0.6297036799999999 0.7747698699999996 0.71618445 1.0000\n O O4 1.0 0.9893408799999999 0.15794164 0.73336327 1.0000\n O O5 1.0 0.48411383 0.60807463 0.85738279 1.0000\n O O6 1.0 0.19778879999999996 0.8545666299999999 0.61025841 1.0000\n O O7 1.0 0.8036627899999998 0.13522278 0.39952661 1.0000\n O O8 1.0 0.18717658 0.9770010099999995 0.87290129 1.0000\n O O9 1.0 0.34554361 0.22630098 0.2829606 1.0000\n O O10 1.0 0.80588519 0.0041815700000000025 0.1221507 1.0000\n O O11 1.0 0.18659863 0.3593575299999998 0.10011749 1.0000\n O O12 1.0 0.27209621 0.57386454 0.36332504 1.0000\n O O13 1.0 0.68676092 0.4252907899999998 0.62910468 1.0000\n O O14 1.0 0.54361644 0.8435096499999997 0.24172187 1.0000\n O O15 1.0 0.9955762099999999 0.8304269200000001 0.26532302 1.0000\n O O16 1.0 0.45349725999999996 0.15890700999999985 0.77033833 1.0000\n C C1 1.0 0.7286437221999998 0.39021026284 0.79735734232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e6214c5-5eca-4a19-b689-8031b3947cdf", "mp_id": "mp-1210057", "action_prompt": "Insert a Pt atom in the line between atoms at indices 2 and 21, and the inserted atom must be 1.85 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural P6Pb10Br2O24\n_chemical_formula_sum \"P6 Pb10 Br2 O24\"\n_cell_length_a 10.24810365\n_cell_length_b 10.248103649999997\n_cell_length_c 7.361383\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.03415100000000005 0.409026 0.75 1.0000\n P P2 1.0 0.965849 0.590974 0.25 1.0000\n P P3 1.0 0.590974 0.625125 0.75 1.0000\n P P4 1.0 0.40902600000000006 0.374875 0.25 1.0000\n P P5 1.0 0.37487500000000007 0.965849 0.75 1.0000\n P P6 1.0 0.625125 0.03415100000000001 0.25 1.0000\n Pb Pb1 1.0 0.25284300000000004 0.262109 0.75 1.0000\n Pb Pb2 1.0 0.7471570000000001 0.737891 0.25 1.0000\n Pb Pb3 1.0 0.7378910000000004 0.9907350000000001 0.75 1.0000\n Pb Pb4 1.0 0.262109 0.009265000000000002 0.25 1.0000\n Pb Pb5 1.0 0.009265000000000013 0.747157 0.75 1.0000\n Pb Pb6 1.0 0.990735 0.252843 0.25 1.0000\n Pb Pb7 1.0 0.3333330000000002 0.6666670000000002 0.49696900000000016 1.0000\n Pb Pb8 1.0 0.666667 0.333333 0.503031 1.0000\n Pb Pb9 1.0 0.666667 0.333333 0.996969 1.0000\n Pb Pb10 1.0 0.3333330000000002 0.6666670000000002 0.003031000000000001 1.0000\n Br Br1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Br Br2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.48168 0.13933800000000002 0.75 1.0000\n O O2 1.0 0.5183200000000001 0.860662 0.25 1.0000\n O O3 1.0 0.860662 0.342342 0.75 1.0000\n O O4 1.0 0.13933800000000007 0.657658 0.25 1.0000\n O O5 1.0 0.657658 0.51832 0.75 1.0000\n O O6 1.0 0.342342 0.48168000000000005 0.25 1.0000\n O O7 1.0 0.119277 0.587278 0.75 1.0000\n O O8 1.0 0.8807230000000001 0.412722 0.25 1.0000\n O O9 1.0 0.41272200000000003 0.531999 0.75 1.0000\n O O10 1.0 0.5872780000000001 0.468001 0.25 1.0000\n O O11 1.0 0.468001 0.880723 0.75 1.0000\n O O12 1.0 0.531999 0.119277 0.25 1.0000\n O O13 1.0 0.09061099999999998 0.361885 0.578568 1.0000\n O O14 1.0 0.9093890000000002 0.6381150000000001 0.421432 1.0000\n O O15 1.0 0.6381150000000001 0.7287260000000001 0.578568 1.0000\n O O16 1.0 0.9093890000000002 0.6381150000000001 0.07856800000000001 1.0000\n O O17 1.0 0.361885 0.271274 0.421432 1.0000\n O O18 1.0 0.09061099999999998 0.361885 0.921432 1.0000\n O O19 1.0 0.27127399999999985 0.9093889999999999 0.578568 1.0000\n O O20 1.0 0.361885 0.271274 0.07856800000000001 1.0000\n O O21 1.0 0.728726 0.090611 0.421432 1.0000\n O O22 1.0 0.6381150000000001 0.7287260000000001 0.921432 1.0000\n O O23 1.0 0.728726 0.090611 0.07856800000000001 1.0000\n O O24 1.0 0.27127399999999985 0.9093889999999999 0.921432 1.0000\n", "output": "data_image0\n_chemical_formula_structural P6Pb10Br2O24Pt\n_chemical_formula_sum \"P6 Pb10 Br2 O24 Pt1\"\n_cell_length_a 10.24810365\n_cell_length_b 10.248103649999997\n_cell_length_c 7.361383\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.03415100000000005 0.409026 0.75 1.0000\n P P2 1.0 0.965849 0.590974 0.25 1.0000\n P P3 1.0 0.590974 0.625125 0.75 1.0000\n P P4 1.0 0.40902600000000006 0.374875 0.25 1.0000\n P P5 1.0 0.37487500000000007 0.965849 0.75 1.0000\n P P6 1.0 0.625125 0.03415100000000001 0.25 1.0000\n Pb Pb1 1.0 0.25284300000000004 0.262109 0.75 1.0000\n Pb Pb2 1.0 0.7471570000000001 0.737891 0.25 1.0000\n Pb Pb3 1.0 0.7378910000000004 0.9907350000000001 0.75 1.0000\n Pb Pb4 1.0 0.262109 0.009265000000000002 0.25 1.0000\n Pb Pb5 1.0 0.009265000000000013 0.747157 0.75 1.0000\n Pb Pb6 1.0 0.990735 0.252843 0.25 1.0000\n Pb Pb7 1.0 0.3333330000000002 0.6666670000000002 0.49696900000000016 1.0000\n Pb Pb8 1.0 0.666667 0.333333 0.503031 1.0000\n Pb Pb9 1.0 0.666667 0.333333 0.996969 1.0000\n Pb Pb10 1.0 0.3333330000000002 0.6666670000000002 0.003031000000000001 1.0000\n Br Br1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Br Br2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.48168 0.13933800000000002 0.75 1.0000\n O O2 1.0 0.5183200000000001 0.860662 0.25 1.0000\n O O3 1.0 0.860662 0.342342 0.75 1.0000\n O O4 1.0 0.13933800000000007 0.657658 0.25 1.0000\n O O5 1.0 0.657658 0.51832 0.75 1.0000\n O O6 1.0 0.342342 0.48168000000000005 0.25 1.0000\n O O7 1.0 0.119277 0.587278 0.75 1.0000\n O O8 1.0 0.8807230000000001 0.412722 0.25 1.0000\n O O9 1.0 0.41272200000000003 0.531999 0.75 1.0000\n O O10 1.0 0.5872780000000001 0.468001 0.25 1.0000\n O O11 1.0 0.468001 0.880723 0.75 1.0000\n O O12 1.0 0.531999 0.119277 0.25 1.0000\n O O13 1.0 0.09061099999999998 0.361885 0.578568 1.0000\n O O14 1.0 0.9093890000000002 0.6381150000000001 0.421432 1.0000\n O O15 1.0 0.6381150000000001 0.7287260000000001 0.578568 1.0000\n O O16 1.0 0.9093890000000002 0.6381150000000001 0.07856800000000001 1.0000\n O O17 1.0 0.361885 0.271274 0.421432 1.0000\n O O18 1.0 0.09061099999999998 0.361885 0.921432 1.0000\n O O19 1.0 0.27127399999999985 0.9093889999999999 0.578568 1.0000\n O O20 1.0 0.361885 0.271274 0.07856800000000001 1.0000\n O O21 1.0 0.728726 0.090611 0.421432 1.0000\n O O22 1.0 0.6381150000000001 0.7287260000000001 0.921432 1.0000\n O O23 1.0 0.728726 0.090611 0.07856800000000001 1.0000\n O O24 1.0 0.27127399999999985 0.9093889999999999 0.921432 1.0000\n Pt Pt1 1.0 0.452773384 0.635080098 0.597 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4437c8b-5d02-4352-9343-fc2b0d43d4c7", "mp_id": "mp-1214717", "action_prompt": "Insert a Sb atom in the line between atoms at indices 33 and 5, and the inserted atom must be 1.66 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Sr4Re6Cl2O30\n_chemical_formula_sum \"Ba6 Sr4 Re6 Cl2 O30\"\n_cell_length_a 10.90359366\n_cell_length_b 10.90359366\n_cell_length_c 7.820346\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.736826 0.0 0.22672599999999993 1.0000\n Ba Ba2 1.0 0.0 0.736826 0.22672599999999993 1.0000\n Ba Ba3 1.0 0.263174 0.0 0.726726 1.0000\n Ba Ba4 1.0 0.0 0.263174 0.726726 1.0000\n Ba Ba5 1.0 0.263174 0.263174 0.22672599999999993 1.0000\n Ba Ba6 1.0 0.736826 0.736826 0.726726 1.0000\n Sr Sr1 1.0 0.333333 0.666667 0.47171599999999986 1.0000\n Sr Sr2 1.0 0.6666669999999999 0.333333 0.971716 1.0000\n Sr Sr3 1.0 0.333333 0.666667 0.971716 1.0000\n Sr Sr4 1.0 0.6666669999999999 0.333333 0.47171599999999986 1.0000\n Re Re1 1.0 0.391754 0.0 0.17021999999999993 1.0000\n Re Re2 1.0 0.0 0.391754 0.17021999999999993 1.0000\n Re Re3 1.0 0.6082459999999998 0.0 0.67022 1.0000\n Re Re4 1.0 0.0 0.608246 0.67022 1.0000\n Re Re5 1.0 0.6082459999999998 0.608246 0.17021999999999993 1.0000\n Re Re6 1.0 0.391754 0.391754 0.67022 1.0000\n Cl Cl1 1.0 0.0 0.0 0.001873 1.0000\n Cl Cl2 1.0 0.0 0.0 0.501873 1.0000\n O O1 1.0 0.135534 0.579985 0.213841 1.0000\n O O2 1.0 0.420015 0.555549 0.213841 1.0000\n O O3 1.0 0.864466 0.420015 0.7138409999999996 1.0000\n O O4 1.0 0.4200149999999999 0.8644659999999998 0.7138409999999996 1.0000\n O O5 1.0 0.4444509999999999 0.8644659999999998 0.213841 1.0000\n O O6 1.0 0.579985 0.44445099999999993 0.7138409999999996 1.0000\n O O7 1.0 0.44445099999999993 0.579985 0.7138409999999996 1.0000\n O O8 1.0 0.579985 0.135534 0.213841 1.0000\n O O9 1.0 0.555549 0.135534 0.7138409999999996 1.0000\n O O10 1.0 0.555549 0.420015 0.213841 1.0000\n O O11 1.0 0.135534 0.555549 0.7138409999999996 1.0000\n O O12 1.0 0.864466 0.44445099999999993 0.213841 1.0000\n O O13 1.0 0.134747 0.392314 0.026134 1.0000\n O O14 1.0 0.607686 0.742433 0.026134 1.0000\n O O15 1.0 0.865253 0.607686 0.526134 1.0000\n O O16 1.0 0.607686 0.865253 0.526134 1.0000\n O O17 1.0 0.257567 0.865253 0.026134 1.0000\n O O18 1.0 0.392314 0.257567 0.526134 1.0000\n O O19 1.0 0.257567 0.392314 0.526134 1.0000\n O O20 1.0 0.392314 0.134747 0.026134 1.0000\n O O21 1.0 0.742433 0.134747 0.526134 1.0000\n O O22 1.0 0.742433 0.607686 0.026134 1.0000\n O O23 1.0 0.134747 0.742433 0.526134 1.0000\n O O24 1.0 0.865253 0.257567 0.026134 1.0000\n O O25 1.0 0.291955 0.0 0.347536 1.0000\n O O26 1.0 0.0 0.291955 0.347536 1.0000\n O O27 1.0 0.7080449999999999 0.0 0.8475359999999996 1.0000\n O O28 1.0 0.0 0.708045 0.8475359999999996 1.0000\n O O29 1.0 0.7080449999999999 0.708045 0.347536 1.0000\n O O30 1.0 0.291955 0.291955 0.8475359999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Sr4Re6Cl2O30Sb\n_chemical_formula_sum \"Ba6 Sr4 Re6 Cl2 O30 Sb1\"\n_cell_length_a 10.90359366\n_cell_length_b 10.90359366\n_cell_length_c 7.820346\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.736826 0.0 0.22672599999999993 1.0000\n Ba Ba2 1.0 0.0 0.736826 0.22672599999999993 1.0000\n Ba Ba3 1.0 0.263174 0.0 0.726726 1.0000\n Ba Ba4 1.0 0.0 0.263174 0.726726 1.0000\n Ba Ba5 1.0 0.263174 0.263174 0.22672599999999993 1.0000\n Ba Ba6 1.0 0.736826 0.736826 0.726726 1.0000\n Sr Sr1 1.0 0.333333 0.666667 0.47171599999999986 1.0000\n Sr Sr2 1.0 0.6666669999999999 0.333333 0.971716 1.0000\n Sr Sr3 1.0 0.333333 0.666667 0.971716 1.0000\n Sr Sr4 1.0 0.6666669999999999 0.333333 0.47171599999999986 1.0000\n Re Re1 1.0 0.391754 0.0 0.17021999999999993 1.0000\n Re Re2 1.0 0.0 0.391754 0.17021999999999993 1.0000\n Re Re3 1.0 0.6082459999999998 0.0 0.67022 1.0000\n Re Re4 1.0 0.0 0.608246 0.67022 1.0000\n Re Re5 1.0 0.6082459999999998 0.608246 0.17021999999999993 1.0000\n Re Re6 1.0 0.391754 0.391754 0.67022 1.0000\n Cl Cl1 1.0 0.0 0.0 0.001873 1.0000\n Cl Cl2 1.0 0.0 0.0 0.501873 1.0000\n O O1 1.0 0.135534 0.579985 0.213841 1.0000\n O O2 1.0 0.420015 0.555549 0.213841 1.0000\n O O3 1.0 0.864466 0.420015 0.7138409999999996 1.0000\n O O4 1.0 0.4200149999999999 0.8644659999999998 0.7138409999999996 1.0000\n O O5 1.0 0.4444509999999999 0.8644659999999998 0.213841 1.0000\n O O6 1.0 0.579985 0.44445099999999993 0.7138409999999996 1.0000\n O O7 1.0 0.44445099999999993 0.579985 0.7138409999999996 1.0000\n O O8 1.0 0.579985 0.135534 0.213841 1.0000\n O O9 1.0 0.555549 0.135534 0.7138409999999996 1.0000\n O O10 1.0 0.555549 0.420015 0.213841 1.0000\n O O11 1.0 0.135534 0.555549 0.7138409999999996 1.0000\n O O12 1.0 0.864466 0.44445099999999993 0.213841 1.0000\n O O13 1.0 0.134747 0.392314 0.026134 1.0000\n O O14 1.0 0.607686 0.742433 0.026134 1.0000\n O O15 1.0 0.865253 0.607686 0.526134 1.0000\n O O16 1.0 0.607686 0.865253 0.526134 1.0000\n O O17 1.0 0.257567 0.865253 0.026134 1.0000\n O O18 1.0 0.392314 0.257567 0.526134 1.0000\n O O19 1.0 0.257567 0.392314 0.526134 1.0000\n O O20 1.0 0.392314 0.134747 0.026134 1.0000\n O O21 1.0 0.742433 0.134747 0.526134 1.0000\n O O22 1.0 0.742433 0.607686 0.026134 1.0000\n O O23 1.0 0.134747 0.742433 0.526134 1.0000\n O O24 1.0 0.865253 0.257567 0.026134 1.0000\n O O25 1.0 0.291955 0.0 0.347536 1.0000\n O O26 1.0 0.0 0.291955 0.347536 1.0000\n O O27 1.0 0.7080449999999999 0.0 0.8475359999999996 1.0000\n O O28 1.0 0.0 0.708045 0.8475359999999996 1.0000\n O O29 1.0 0.7080449999999999 0.708045 0.347536 1.0000\n O O30 1.0 0.291955 0.291955 0.8475359999999996 1.0000\n Sb Sb1 1.0 0.6819415 0.7914074750000001 0.6414744 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08aa8461-3352-4a9f-a583-a4af96800afd", "mp_id": "mp-18411", "action_prompt": "Insert a Cu atom in the line between atoms at indices 21 and 4, and the inserted atom must be 2.36 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Ge4Se12\n_chemical_formula_sum \"Na12 Ge4 Se12\"\n_cell_length_a 11.90035661\n_cell_length_b 8.2376087\n_cell_length_c 8.37020124\n_cell_angle_alpha 60.720833670000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.27075968999999994 0.22271206000000007 0.5327119299999998 1.0000\n Na Na2 1.0 0.7707596899999998 0.2772879399999999 0.46728807 1.0000\n Na Na3 1.0 0.72924031 0.77728794 0.46728807 1.0000\n Na Na4 1.0 0.22924031 0.72271206 0.5327119299999998 1.0000\n Na Na5 1.0 0.55928363 0.014384630000000157 0.7703858299999997 1.0000\n Na Na6 1.0 0.05928362999999998 0.48561537 0.22961417 1.0000\n Na Na7 1.0 0.4407163699999999 0.98561537 0.22961417 1.0000\n Na Na8 1.0 0.94071637 0.5143846300000003 0.7703858299999997 1.0000\n Na Na9 1.0 0.16285048999999996 0.9762249300000001 0.0054270399999999976 1.0000\n Na Na10 1.0 0.6628504899999998 0.5237750700000001 0.9945729599999997 1.0000\n Na Na11 1.0 0.8371495099999999 0.02377507000000012 0.9945729599999997 1.0000\n Na Na12 1.0 0.33714951 0.47622493 0.0054270399999999976 1.0000\n Ge Ge1 1.0 0.9900953299999999 0.96258654 0.65941309 1.0000\n Ge Ge2 1.0 0.49009533 0.53741346 0.34058691 1.0000\n Ge Ge3 1.0 0.00990467 0.03741345999999999 0.34058691 1.0000\n Ge Ge4 1.0 0.5099046699999998 0.46258654 0.65941309 1.0000\n Se Se1 1.0 0.38047050999999993 0.22676510000000005 0.83856022 1.0000\n Se Se2 1.0 0.88047051 0.27323490000000006 0.16143977999999995 1.0000\n Se Se3 1.0 0.61952949 0.7732349 0.16143977999999995 1.0000\n Se Se4 1.0 0.11952948999999997 0.7267651 0.83856022 1.0000\n Se Se5 1.0 0.46981398 0.7368681700000003 0.6696550799999997 1.0000\n Se Se6 1.0 0.96981398 0.76313183 0.3303449199999998 1.0000\n Se Se7 1.0 0.53018602 0.26313183 0.3303449199999998 1.0000\n Se Se8 1.0 0.030186019999999997 0.2368681700000001 0.6696550799999997 1.0000\n Se Se9 1.0 0.6976192899999999 0.3651058 0.74603802 1.0000\n Se Se10 1.0 0.19761929 0.13489420000000002 0.2539619799999999 1.0000\n Se Se11 1.0 0.30238071 0.6348942 0.2539619799999999 1.0000\n Se Se12 1.0 0.80238071 0.8651058 0.74603802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Ge4Se12Cu\n_chemical_formula_sum \"Na12 Ge4 Se12 Cu1\"\n_cell_length_a 11.90035661\n_cell_length_b 8.2376087\n_cell_length_c 8.37020124\n_cell_angle_alpha 60.720833670000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.27075968999999994 0.22271206000000007 0.5327119299999998 1.0000\n Na Na2 1.0 0.7707596899999998 0.2772879399999999 0.46728807 1.0000\n Na Na3 1.0 0.72924031 0.77728794 0.46728807 1.0000\n Na Na4 1.0 0.22924031 0.72271206 0.5327119299999998 1.0000\n Na Na5 1.0 0.55928363 0.014384630000000157 0.7703858299999997 1.0000\n Na Na6 1.0 0.05928362999999998 0.48561537 0.22961417 1.0000\n Na Na7 1.0 0.4407163699999999 0.98561537 0.22961417 1.0000\n Na Na8 1.0 0.94071637 0.5143846300000003 0.7703858299999997 1.0000\n Na Na9 1.0 0.16285048999999996 0.9762249300000001 0.0054270399999999976 1.0000\n Na Na10 1.0 0.6628504899999998 0.5237750700000001 0.9945729599999997 1.0000\n Na Na11 1.0 0.8371495099999999 0.02377507000000012 0.9945729599999997 1.0000\n Na Na12 1.0 0.33714951 0.47622493 0.0054270399999999976 1.0000\n Ge Ge1 1.0 0.9900953299999999 0.96258654 0.65941309 1.0000\n Ge Ge2 1.0 0.49009533 0.53741346 0.34058691 1.0000\n Ge Ge3 1.0 0.00990467 0.03741345999999999 0.34058691 1.0000\n Ge Ge4 1.0 0.5099046699999998 0.46258654 0.65941309 1.0000\n Se Se1 1.0 0.38047050999999993 0.22676510000000005 0.83856022 1.0000\n Se Se2 1.0 0.88047051 0.27323490000000006 0.16143977999999995 1.0000\n Se Se3 1.0 0.61952949 0.7732349 0.16143977999999995 1.0000\n Se Se4 1.0 0.11952948999999997 0.7267651 0.83856022 1.0000\n Se Se5 1.0 0.46981398 0.7368681700000003 0.6696550799999997 1.0000\n Se Se6 1.0 0.96981398 0.76313183 0.3303449199999998 1.0000\n Se Se7 1.0 0.53018602 0.26313183 0.3303449199999998 1.0000\n Se Se8 1.0 0.030186019999999997 0.2368681700000001 0.6696550799999997 1.0000\n Se Se9 1.0 0.6976192899999999 0.3651058 0.74603802 1.0000\n Se Se10 1.0 0.19761929 0.13489420000000002 0.2539619799999999 1.0000\n Se Se11 1.0 0.30238071 0.6348942 0.2539619799999999 1.0000\n Se Se12 1.0 0.80238071 0.8651058 0.74603802 1.0000\n Cu Cu1 1.0 0.83721267695 0.5212864843999999 0.4724781339299998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5625ed46-3ae2-4567-bf2c-dc803db4d5c8", "mp_id": "mp-684504", "action_prompt": "Insert a Sn atom in the line between atoms at indices 20 and 19, and the inserted atom must be 5.72 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi8P12O48\n_chemical_formula_sum \"Li12 Bi8 P12 O48\"\n_cell_length_a 9.233426\n_cell_length_b 9.224183\n_cell_length_c 16.03576682\n_cell_angle_alpha 56.32682854\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23509400000000003 0.39571899999999993 0.819921 1.0000\n Li Li2 1.0 0.26582300000000003 0.005980999999999994 0.183004 1.0000\n Li Li3 1.0 0.09513 0.23135200000000006 0.713037 1.0000\n Li Li4 1.0 0.764906 0.604281 0.180079 1.0000\n Li Li5 1.0 0.23417700000000002 0.0059809999999998744 0.6830040000000001 1.0000\n Li Li6 1.0 0.734177 0.9940190000000002 0.816996 1.0000\n Li Li7 1.0 0.765823 0.994019 0.316996 1.0000\n Li Li8 1.0 0.735094 0.604281 0.680079 1.0000\n Li Li9 1.0 0.40487 0.23135200000000006 0.213037 1.0000\n Li Li10 1.0 0.26490600000000003 0.395719 0.31992100000000007 1.0000\n Li Li11 1.0 0.9048700000000001 0.768648 0.286963 1.0000\n Li Li12 1.0 0.59513 0.7686479999999998 0.7869630000000001 1.0000\n Bi Bi1 1.0 0.94596 0.16182100000000002 0.096951 1.0000\n Bi Bi2 1.0 0.55404 0.16182100000000002 0.596951 1.0000\n Bi Bi3 1.0 0.4459600000000001 0.8381789999999999 0.403049 1.0000\n Bi Bi4 1.0 0.05404 0.838179 0.903049 1.0000\n Bi Bi5 1.0 0.558706 0.34470599999999996 0.8960230000000001 1.0000\n Bi Bi6 1.0 0.058706 0.655294 0.603977 1.0000\n Bi Bi7 1.0 0.941294 0.344706 0.396023 1.0000\n Bi Bi8 1.0 0.4412940000000001 0.655294 0.103977 1.0000\n P P1 1.0 0.740853 0.5790580000000001 0.991351 1.0000\n P P2 1.0 0.759147 0.5790579999999999 0.49135100000000004 1.0000\n P P3 1.0 0.585178 0.26501 0.336258 1.0000\n P P4 1.0 0.085178 0.73499 0.163742 1.0000\n P P5 1.0 0.259147 0.420942 0.008649 1.0000\n P P6 1.0 0.9148220000000001 0.2650099999999999 0.8362580000000001 1.0000\n P P7 1.0 0.24085299999999998 0.42094200000000004 0.508649 1.0000\n P P8 1.0 0.108145 0.05831999999999999 0.339125 1.0000\n P P9 1.0 0.608145 0.9416800000000001 0.160875 1.0000\n P P10 1.0 0.391855 0.05831999999999999 0.839125 1.0000\n P P11 1.0 0.8918550000000001 0.9416800000000001 0.660875 1.0000\n P P12 1.0 0.414822 0.73499 0.663742 1.0000\n O O1 1.0 0.524554 0.04459899999999999 0.783983 1.0000\n O O2 1.0 0.833594 0.588917 0.575262 1.0000\n O O3 1.0 0.7279760000000001 0.369758 0.29901 1.0000\n O O4 1.0 0.975446 0.04459900000000004 0.283983 1.0000\n O O5 1.0 0.651184 0.42785299999999993 0.540758 1.0000\n O O6 1.0 0.04499800000000001 0.3800149999999999 0.767936 1.0000\n O O7 1.0 0.3488160000000001 0.572147 0.459242 1.0000\n O O8 1.0 0.394301 0.23403199999999982 0.8320230000000001 1.0000\n O O9 1.0 0.605699 0.765968 0.167977 1.0000\n O O10 1.0 0.128228 0.433797 0.576158 1.0000\n O O11 1.0 0.848816 0.42785299999999993 0.040758 1.0000\n O O12 1.0 0.544998 0.619985 0.732064 1.0000\n O O13 1.0 0.151184 0.5721470000000001 0.959242 1.0000\n O O14 1.0 0.447432 0.7999850000000001 0.554479 1.0000\n O O15 1.0 0.024554 0.955401 0.716017 1.0000\n O O16 1.0 0.407889 0.8914510000000001 0.676178 1.0000\n O O17 1.0 0.9474320000000002 0.20001500000000008 0.945521 1.0000\n O O18 1.0 0.666406 0.588917 0.075262 1.0000\n O O19 1.0 0.8894770000000001 0.09758499999999998 0.549775 1.0000\n O O20 1.0 0.253409 0.053705000000000024 0.290175 1.0000\n O O21 1.0 0.272024 0.630242 0.70099 1.0000\n O O22 1.0 0.166406 0.411083 0.424738 1.0000\n O O23 1.0 0.819484 0.758146 0.920868 1.0000\n O O24 1.0 0.33359400000000006 0.411083 0.924738 1.0000\n O O25 1.0 0.8943010000000001 0.765968 0.667977 1.0000\n O O26 1.0 0.24659100000000003 0.053704999999999975 0.790175 1.0000\n O O27 1.0 0.38947700000000013 0.9024149999999997 0.950225 1.0000\n O O28 1.0 0.746591 0.9462949999999998 0.709825 1.0000\n O O29 1.0 0.772024 0.369758 0.79901 1.0000\n O O30 1.0 0.47544600000000004 0.9554009999999997 0.216017 1.0000\n O O31 1.0 0.052568 0.799985 0.054479 1.0000\n O O32 1.0 0.871772 0.5662029999999999 0.4238420000000001 1.0000\n O O33 1.0 0.371772 0.433797 0.076158 1.0000\n O O34 1.0 0.31948400000000005 0.24185399999999999 0.579132 1.0000\n O O35 1.0 0.227976 0.630242 0.20099 1.0000\n O O36 1.0 0.907889 0.10854900000000006 0.823822 1.0000\n O O37 1.0 0.10569900000000003 0.23403199999999993 0.332023 1.0000\n O O38 1.0 0.610523 0.097585 0.049775 1.0000\n O O39 1.0 0.4550020000000001 0.380015 0.267936 1.0000\n O O40 1.0 0.092111 0.891451 0.176178 1.0000\n O O41 1.0 0.628228 0.566203 0.923842 1.0000\n O O42 1.0 0.7534090000000001 0.9462949999999999 0.209825 1.0000\n O O43 1.0 0.592111 0.10854900000000002 0.323822 1.0000\n O O44 1.0 0.955002 0.619985 0.23206400000000002 1.0000\n O O45 1.0 0.180516 0.24185400000000007 0.079132 1.0000\n O O46 1.0 0.552568 0.20001500000000003 0.445521 1.0000\n O O47 1.0 0.680516 0.758146 0.420868 1.0000\n O O48 1.0 0.11052300000000001 0.902415 0.45022500000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi8P12O48Sn\n_chemical_formula_sum \"Li12 Bi8 P12 O48 Sn1\"\n_cell_length_a 9.233426\n_cell_length_b 9.224183\n_cell_length_c 16.03576682\n_cell_angle_alpha 56.32682854\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23509400000000003 0.39571899999999993 0.819921 1.0000\n Li Li2 1.0 0.26582300000000003 0.005980999999999994 0.183004 1.0000\n Li Li3 1.0 0.09513 0.23135200000000006 0.713037 1.0000\n Li Li4 1.0 0.764906 0.604281 0.180079 1.0000\n Li Li5 1.0 0.23417700000000002 0.0059809999999998744 0.6830040000000001 1.0000\n Li Li6 1.0 0.734177 0.9940190000000002 0.816996 1.0000\n Li Li7 1.0 0.765823 0.994019 0.316996 1.0000\n Li Li8 1.0 0.735094 0.604281 0.680079 1.0000\n Li Li9 1.0 0.40487 0.23135200000000006 0.213037 1.0000\n Li Li10 1.0 0.26490600000000003 0.395719 0.31992100000000007 1.0000\n Li Li11 1.0 0.9048700000000001 0.768648 0.286963 1.0000\n Li Li12 1.0 0.59513 0.7686479999999998 0.7869630000000001 1.0000\n Bi Bi1 1.0 0.94596 0.16182100000000002 0.096951 1.0000\n Bi Bi2 1.0 0.55404 0.16182100000000002 0.596951 1.0000\n Bi Bi3 1.0 0.4459600000000001 0.8381789999999999 0.403049 1.0000\n Bi Bi4 1.0 0.05404 0.838179 0.903049 1.0000\n Bi Bi5 1.0 0.558706 0.34470599999999996 0.8960230000000001 1.0000\n Bi Bi6 1.0 0.058706 0.655294 0.603977 1.0000\n Bi Bi7 1.0 0.941294 0.344706 0.396023 1.0000\n Bi Bi8 1.0 0.4412940000000001 0.655294 0.103977 1.0000\n P P1 1.0 0.740853 0.5790580000000001 0.991351 1.0000\n P P2 1.0 0.759147 0.5790579999999999 0.49135100000000004 1.0000\n P P3 1.0 0.585178 0.26501 0.336258 1.0000\n P P4 1.0 0.085178 0.73499 0.163742 1.0000\n P P5 1.0 0.259147 0.420942 0.008649 1.0000\n P P6 1.0 0.9148220000000001 0.2650099999999999 0.8362580000000001 1.0000\n P P7 1.0 0.24085299999999998 0.42094200000000004 0.508649 1.0000\n P P8 1.0 0.108145 0.05831999999999999 0.339125 1.0000\n P P9 1.0 0.608145 0.9416800000000001 0.160875 1.0000\n P P10 1.0 0.391855 0.05831999999999999 0.839125 1.0000\n P P11 1.0 0.8918550000000001 0.9416800000000001 0.660875 1.0000\n P P12 1.0 0.414822 0.73499 0.663742 1.0000\n O O1 1.0 0.524554 0.04459899999999999 0.783983 1.0000\n O O2 1.0 0.833594 0.588917 0.575262 1.0000\n O O3 1.0 0.7279760000000001 0.369758 0.29901 1.0000\n O O4 1.0 0.975446 0.04459900000000004 0.283983 1.0000\n O O5 1.0 0.651184 0.42785299999999993 0.540758 1.0000\n O O6 1.0 0.04499800000000001 0.3800149999999999 0.767936 1.0000\n O O7 1.0 0.3488160000000001 0.572147 0.459242 1.0000\n O O8 1.0 0.394301 0.23403199999999982 0.8320230000000001 1.0000\n O O9 1.0 0.605699 0.765968 0.167977 1.0000\n O O10 1.0 0.128228 0.433797 0.576158 1.0000\n O O11 1.0 0.848816 0.42785299999999993 0.040758 1.0000\n O O12 1.0 0.544998 0.619985 0.732064 1.0000\n O O13 1.0 0.151184 0.5721470000000001 0.959242 1.0000\n O O14 1.0 0.447432 0.7999850000000001 0.554479 1.0000\n O O15 1.0 0.024554 0.955401 0.716017 1.0000\n O O16 1.0 0.407889 0.8914510000000001 0.676178 1.0000\n O O17 1.0 0.9474320000000002 0.20001500000000008 0.945521 1.0000\n O O18 1.0 0.666406 0.588917 0.075262 1.0000\n O O19 1.0 0.8894770000000001 0.09758499999999998 0.549775 1.0000\n O O20 1.0 0.253409 0.053705000000000024 0.290175 1.0000\n O O21 1.0 0.272024 0.630242 0.70099 1.0000\n O O22 1.0 0.166406 0.411083 0.424738 1.0000\n O O23 1.0 0.819484 0.758146 0.920868 1.0000\n O O24 1.0 0.33359400000000006 0.411083 0.924738 1.0000\n O O25 1.0 0.8943010000000001 0.765968 0.667977 1.0000\n O O26 1.0 0.24659100000000003 0.053704999999999975 0.790175 1.0000\n O O27 1.0 0.38947700000000013 0.9024149999999997 0.950225 1.0000\n O O28 1.0 0.746591 0.9462949999999998 0.709825 1.0000\n O O29 1.0 0.772024 0.369758 0.79901 1.0000\n O O30 1.0 0.47544600000000004 0.9554009999999997 0.216017 1.0000\n O O31 1.0 0.052568 0.799985 0.054479 1.0000\n O O32 1.0 0.871772 0.5662029999999999 0.4238420000000001 1.0000\n O O33 1.0 0.371772 0.433797 0.076158 1.0000\n O O34 1.0 0.31948400000000005 0.24185399999999999 0.579132 1.0000\n O O35 1.0 0.227976 0.630242 0.20099 1.0000\n O O36 1.0 0.907889 0.10854900000000006 0.823822 1.0000\n O O37 1.0 0.10569900000000003 0.23403199999999993 0.332023 1.0000\n O O38 1.0 0.610523 0.097585 0.049775 1.0000\n O O39 1.0 0.4550020000000001 0.380015 0.267936 1.0000\n O O40 1.0 0.092111 0.891451 0.176178 1.0000\n O O41 1.0 0.628228 0.566203 0.923842 1.0000\n O O42 1.0 0.7534090000000001 0.9462949999999999 0.209825 1.0000\n O O43 1.0 0.592111 0.10854900000000002 0.323822 1.0000\n O O44 1.0 0.955002 0.619985 0.23206400000000002 1.0000\n O O45 1.0 0.180516 0.24185400000000007 0.079132 1.0000\n O O46 1.0 0.552568 0.20001500000000003 0.445521 1.0000\n O O47 1.0 0.680516 0.758146 0.420868 1.0000\n O O48 1.0 0.11052300000000001 0.902415 0.45022500000000004 1.0000\n Sn Sn1 1.0 0.619531605 0.6099335800000001 0.63196453 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2ed56e5-abd9-4deb-b67d-ba8142ebd3fc", "mp_id": "mp-989647", "action_prompt": "Insert a Rn atom in the line between atoms at indices 2 and 4, and the inserted atom must be 1.81 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Re4N12\n_chemical_formula_sum \"Y4 Re4 N12\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Re4N12Rn\n_chemical_formula_sum \"Y4 Re4 N12 Rn1\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n Rn Rn1 1.0 0.5060069309299999 0.28414061598000007 0.6267499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e453b296-9817-407d-892a-34d21ed06e88", "mp_id": "mp-1219159", "action_prompt": "Insert a Zn atom in the line between atoms at indices 5 and 10, and the inserted atom must be 2.49 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm6Ge3S14\n_chemical_formula_sum \"Sm6 Ge3 S14\"\n_cell_length_a 10.12390165\n_cell_length_b 10.123891029999998\n_cell_length_c 5.7705172099999995\n_cell_angle_alpha 90.00000796\n_cell_angle_beta 90.00005113\n_cell_angle_gamma 119.99983584999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.30937054 0.10219981 0.7560635599999999 1.0000\n Sm Sm2 1.0 0.7928285199999999 0.69062982 0.7560630399999998 1.0000\n Sm Sm3 1.0 0.89779984 0.20717058 0.75606285 1.0000\n Sm Sm4 1.0 0.026029369999999986 0.56527519 0.24663158999999998 1.0000\n Sm Sm5 1.0 0.5392457400000001 0.9739708900000001 0.24663183 1.0000\n Sm Sm6 1.0 0.4347245600000001 0.46075446000000003 0.24663043 1.0000\n Ge Ge1 1.0 4.000000000133741e-07 0.99999932 0.17240215 1.0000\n Ge Ge2 1.0 0.33333292 0.66666716 0.66279182 1.0000\n Ge Ge3 1.0 0.66666661 0.3333337600000001 0.51543145 1.0000\n S S1 1.0 0.14788603999999997 0.22861535000000002 0.014179499999999996 1.0000\n S S2 1.0 0.08072915999999986 0.85211312 0.014179819999999996 1.0000\n S S3 1.0 0.7713846100000001 0.9192716800000001 0.01418013 1.0000\n S S4 1.0 0.18482336000000008 0.43760171000000014 0.5074705 1.0000\n S S5 1.0 0.25277794000000003 0.8151769 0.5074706599999999 1.0000\n S S6 1.0 0.56239811 0.74722181 0.50747083 1.0000\n S S7 1.0 0.99999976 0.99999981 0.54897839 1.0000\n S S8 1.0 0.33333337 0.66666701 0.04028165 1.0000\n S S9 1.0 0.41223367000000005 0.17127454 0.27838992 1.0000\n S S10 1.0 0.75904063 0.5877664 0.27838972 1.0000\n S S11 1.0 0.82872511 0.24095902000000002 0.27839034 1.0000\n S S12 1.0 0.9247424000000001 0.50011846 0.76965011 1.0000\n S S13 1.0 0.57537543 0.07525727 0.76965026 1.0000\n S S14 1.0 0.49988091 0.42462592 0.7696514299999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm6Ge3S14Zn\n_chemical_formula_sum \"Sm6 Ge3 S14 Zn1\"\n_cell_length_a 10.12390165\n_cell_length_b 10.123891029999998\n_cell_length_c 5.7705172099999995\n_cell_angle_alpha 90.00000796\n_cell_angle_beta 90.00005113\n_cell_angle_gamma 119.99983584999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.30937054 0.10219981 0.7560635599999999 1.0000\n Sm Sm2 1.0 0.7928285199999999 0.69062982 0.7560630399999998 1.0000\n Sm Sm3 1.0 0.89779984 0.20717058 0.75606285 1.0000\n Sm Sm4 1.0 0.026029369999999986 0.56527519 0.24663158999999998 1.0000\n Sm Sm5 1.0 0.5392457400000001 0.9739708900000001 0.24663183 1.0000\n Sm Sm6 1.0 0.4347245600000001 0.46075446000000003 0.24663043 1.0000\n Ge Ge1 1.0 4.000000000133741e-07 0.99999932 0.17240215 1.0000\n Ge Ge2 1.0 0.33333292 0.66666716 0.66279182 1.0000\n Ge Ge3 1.0 0.66666661 0.3333337600000001 0.51543145 1.0000\n S S1 1.0 0.14788603999999997 0.22861535000000002 0.014179499999999996 1.0000\n S S2 1.0 0.08072915999999986 0.85211312 0.014179819999999996 1.0000\n S S3 1.0 0.7713846100000001 0.9192716800000001 0.01418013 1.0000\n S S4 1.0 0.18482336000000008 0.43760171000000014 0.5074705 1.0000\n S S5 1.0 0.25277794000000003 0.8151769 0.5074706599999999 1.0000\n S S6 1.0 0.56239811 0.74722181 0.50747083 1.0000\n S S7 1.0 0.99999976 0.99999981 0.54897839 1.0000\n S S8 1.0 0.33333337 0.66666701 0.04028165 1.0000\n S S9 1.0 0.41223367000000005 0.17127454 0.27838992 1.0000\n S S10 1.0 0.75904063 0.5877664 0.27838972 1.0000\n S S11 1.0 0.82872511 0.24095902000000002 0.27839034 1.0000\n S S12 1.0 0.9247424000000001 0.50011846 0.76965011 1.0000\n S S13 1.0 0.57537543 0.07525727 0.76965026 1.0000\n S S14 1.0 0.49988091 0.42462592 0.7696514299999998 1.0000\n Zn Zn1 1.0 0.30268427579999996 0.6067312401799999 0.15992635247 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09722e2e-b75e-40fd-9032-3fa5b413cca6", "mp_id": "mp-542176", "action_prompt": "Insert a Eu atom in the line between atoms at indices 23 and 9, and the inserted atom must be 10.57 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu4H32C16O20\n_chemical_formula_sum \"Cu4 H32 C16 O20\"\n_cell_length_a 7.97846796\n_cell_length_b 7.97846796\n_cell_length_c 13.94462419\n_cell_angle_alpha 68.02758242999998\n_cell_angle_beta 68.02758242999998\n_cell_angle_gamma 66.35535008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4701259999999999 0.6285930000000001 0.542945 1.0000\n Cu Cu2 1.0 0.37140699999999993 0.529874 0.957055 1.0000\n Cu Cu3 1.0 0.529874 0.37140699999999993 0.457055 1.0000\n Cu Cu4 1.0 0.628593 0.470126 0.042945 1.0000\n H H1 1.0 0.30141700000000005 0.18296599999999996 0.851365 1.0000\n H H2 1.0 0.817034 0.698583 0.648635 1.0000\n H H3 1.0 0.6985829999999998 0.817034 0.148635 1.0000\n H H4 1.0 0.18296599999999996 0.301417 0.351365 1.0000\n H H5 1.0 0.25745999999999997 0.047410999999999946 0.7904200000000001 1.0000\n H H6 1.0 0.9525889999999998 0.7425400000000001 0.70958 1.0000\n H H7 1.0 0.74254 0.952589 0.20958000000000002 1.0000\n H H8 1.0 0.04741099999999998 0.25746 0.29042 1.0000\n H H9 1.0 0.08944500000000001 0.26819899999999997 0.81259 1.0000\n H H10 1.0 0.7318010000000005 0.910555 0.6874100000000001 1.0000\n H H11 1.0 0.9105550000000001 0.731801 0.18741 1.0000\n H H12 1.0 0.26819899999999997 0.089445 0.31259 1.0000\n H H13 1.0 0.967395 0.192598 0.66993 1.0000\n H H14 1.0 0.8074019999999998 0.03260499999999995 0.8300700000000001 1.0000\n H H15 1.0 0.03260499999999999 0.807402 0.33007 1.0000\n H H16 1.0 0.19259800000000002 0.967395 0.16993000000000003 1.0000\n H H17 1.0 0.05664200000000001 0.06979700000000001 0.567688 1.0000\n H H18 1.0 0.9302030000000007 0.9433579999999998 0.9323120000000001 1.0000\n H H19 1.0 0.9433580000000001 0.9302030000000001 0.432312 1.0000\n H H20 1.0 0.06979699999999998 0.056642 0.067688 1.0000\n H H21 1.0 0.09713599999999999 0.29017000000000004 0.540915 1.0000\n H H22 1.0 0.7098310000000001 0.9028640000000001 0.959085 1.0000\n H H23 1.0 0.9028640000000007 0.7098309999999999 0.459085 1.0000\n H H24 1.0 0.290169 0.097136 0.040915 1.0000\n H H25 1.0 0.453847 0.7730099999999998 0.7003170000000002 1.0000\n H H26 1.0 0.22698999999999986 0.546153 0.7996830000000003 1.0000\n H H27 1.0 0.546153 0.22699 0.299683 1.0000\n H H28 1.0 0.7730100000000002 0.45384700000000006 0.20031700000000005 1.0000\n H H29 1.0 0.40989000000000014 0.9651799999999999 0.611625 1.0000\n H H30 1.0 0.03481999999999987 0.5901100000000001 0.8883750000000002 1.0000\n H H31 1.0 0.59011 0.03481999999999998 0.3883750000000001 1.0000\n H H32 1.0 0.96518 0.40989 0.11162500000000002 1.0000\n C C1 1.0 0.33512099999999995 0.2994079999999999 0.6828780000000001 1.0000\n C C2 1.0 0.700592 0.664879 0.817122 1.0000\n C C3 1.0 0.664879 0.700592 0.317122 1.0000\n C C4 1.0 0.299408 0.335121 0.182878 1.0000\n C C5 1.0 0.24121999999999977 0.1902089999999999 0.7903540000000002 1.0000\n C C6 1.0 0.8097910000000003 0.7587799999999999 0.7096460000000001 1.0000\n C C7 1.0 0.7587799999999999 0.8097910000000001 0.20964600000000003 1.0000\n C C8 1.0 0.19020900000000004 0.24122 0.290354 1.0000\n C C9 1.0 0.8137880000000001 0.318484 0.550572 1.0000\n C C10 1.0 0.6815159999999999 0.18621200000000002 0.949428 1.0000\n C C11 1.0 0.186212 0.681516 0.449428 1.0000\n C C12 1.0 0.318484 0.813788 0.050572000000000006 1.0000\n C C13 1.0 0.9951600000000002 0.209098 0.58416 1.0000\n C C14 1.0 0.790902 0.004840000000000024 0.91584 1.0000\n C C15 1.0 0.004839999999999882 0.790902 0.4158400000000001 1.0000\n C C16 1.0 0.209098 0.99516 0.08416 1.0000\n O O1 1.0 0.402743 0.227023 0.603354 1.0000\n O O2 1.0 0.772977 0.597257 0.896646 1.0000\n O O3 1.0 0.597257 0.772977 0.396646 1.0000\n O O4 1.0 0.22702300000000003 0.402743 0.103354 1.0000\n O O5 1.0 0.3407149999999999 0.46065800000000007 0.678031 1.0000\n O O6 1.0 0.5393420000000001 0.6592849999999998 0.8219690000000001 1.0000\n O O7 1.0 0.659285 0.539342 0.321969 1.0000\n O O8 1.0 0.46065799999999996 0.340715 0.178031 1.0000\n O O9 1.0 0.767841 0.245429 0.50034 1.0000\n O O10 1.0 0.754571 0.23215900000000003 0.99966 1.0000\n O O11 1.0 0.23215899999999998 0.754571 0.49966 1.0000\n O O12 1.0 0.24542899999999995 0.767841 0.00034 1.0000\n O O13 1.0 0.7188079999999999 0.47697800000000007 0.574251 1.0000\n O O14 1.0 0.5230219999999999 0.281192 0.925749 1.0000\n O O15 1.0 0.2811919999999997 0.523022 0.425749 1.0000\n O O16 1.0 0.47697800000000007 0.718808 0.074251 1.0000\n O O17 1.0 0.41035599999999994 0.8328860000000001 0.634154 1.0000\n O O18 1.0 0.16711399999999987 0.5896439999999998 0.8658460000000002 1.0000\n O O19 1.0 0.589644 0.16711399999999996 0.36584600000000006 1.0000\n O O20 1.0 0.832886 0.410356 0.134154 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu4H32C16O20Eu\n_chemical_formula_sum \"Cu4 H32 C16 O20 Eu1\"\n_cell_length_a 7.97846796\n_cell_length_b 7.97846796\n_cell_length_c 13.94462419\n_cell_angle_alpha 68.02758242999998\n_cell_angle_beta 68.02758242999998\n_cell_angle_gamma 66.35535008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4701259999999999 0.6285930000000001 0.542945 1.0000\n Cu Cu2 1.0 0.37140699999999993 0.529874 0.957055 1.0000\n Cu Cu3 1.0 0.529874 0.37140699999999993 0.457055 1.0000\n Cu Cu4 1.0 0.628593 0.470126 0.042945 1.0000\n H H1 1.0 0.30141700000000005 0.18296599999999996 0.851365 1.0000\n H H2 1.0 0.817034 0.698583 0.648635 1.0000\n H H3 1.0 0.6985829999999998 0.817034 0.148635 1.0000\n H H4 1.0 0.18296599999999996 0.301417 0.351365 1.0000\n H H5 1.0 0.25745999999999997 0.047410999999999946 0.7904200000000001 1.0000\n H H6 1.0 0.9525889999999998 0.7425400000000001 0.70958 1.0000\n H H7 1.0 0.74254 0.952589 0.20958000000000002 1.0000\n H H8 1.0 0.04741099999999998 0.25746 0.29042 1.0000\n H H9 1.0 0.08944500000000001 0.26819899999999997 0.81259 1.0000\n H H10 1.0 0.7318010000000005 0.910555 0.6874100000000001 1.0000\n H H11 1.0 0.9105550000000001 0.731801 0.18741 1.0000\n H H12 1.0 0.26819899999999997 0.089445 0.31259 1.0000\n H H13 1.0 0.967395 0.192598 0.66993 1.0000\n H H14 1.0 0.8074019999999998 0.03260499999999995 0.8300700000000001 1.0000\n H H15 1.0 0.03260499999999999 0.807402 0.33007 1.0000\n H H16 1.0 0.19259800000000002 0.967395 0.16993000000000003 1.0000\n H H17 1.0 0.05664200000000001 0.06979700000000001 0.567688 1.0000\n H H18 1.0 0.9302030000000007 0.9433579999999998 0.9323120000000001 1.0000\n H H19 1.0 0.9433580000000001 0.9302030000000001 0.432312 1.0000\n H H20 1.0 0.06979699999999998 0.056642 0.067688 1.0000\n H H21 1.0 0.09713599999999999 0.29017000000000004 0.540915 1.0000\n H H22 1.0 0.7098310000000001 0.9028640000000001 0.959085 1.0000\n H H23 1.0 0.9028640000000007 0.7098309999999999 0.459085 1.0000\n H H24 1.0 0.290169 0.097136 0.040915 1.0000\n H H25 1.0 0.453847 0.7730099999999998 0.7003170000000002 1.0000\n H H26 1.0 0.22698999999999986 0.546153 0.7996830000000003 1.0000\n H H27 1.0 0.546153 0.22699 0.299683 1.0000\n H H28 1.0 0.7730100000000002 0.45384700000000006 0.20031700000000005 1.0000\n H H29 1.0 0.40989000000000014 0.9651799999999999 0.611625 1.0000\n H H30 1.0 0.03481999999999987 0.5901100000000001 0.8883750000000002 1.0000\n H H31 1.0 0.59011 0.03481999999999998 0.3883750000000001 1.0000\n H H32 1.0 0.96518 0.40989 0.11162500000000002 1.0000\n C C1 1.0 0.33512099999999995 0.2994079999999999 0.6828780000000001 1.0000\n C C2 1.0 0.700592 0.664879 0.817122 1.0000\n C C3 1.0 0.664879 0.700592 0.317122 1.0000\n C C4 1.0 0.299408 0.335121 0.182878 1.0000\n C C5 1.0 0.24121999999999977 0.1902089999999999 0.7903540000000002 1.0000\n C C6 1.0 0.8097910000000003 0.7587799999999999 0.7096460000000001 1.0000\n C C7 1.0 0.7587799999999999 0.8097910000000001 0.20964600000000003 1.0000\n C C8 1.0 0.19020900000000004 0.24122 0.290354 1.0000\n C C9 1.0 0.8137880000000001 0.318484 0.550572 1.0000\n C C10 1.0 0.6815159999999999 0.18621200000000002 0.949428 1.0000\n C C11 1.0 0.186212 0.681516 0.449428 1.0000\n C C12 1.0 0.318484 0.813788 0.050572000000000006 1.0000\n C C13 1.0 0.9951600000000002 0.209098 0.58416 1.0000\n C C14 1.0 0.790902 0.004840000000000024 0.91584 1.0000\n C C15 1.0 0.004839999999999882 0.790902 0.4158400000000001 1.0000\n C C16 1.0 0.209098 0.99516 0.08416 1.0000\n O O1 1.0 0.402743 0.227023 0.603354 1.0000\n O O2 1.0 0.772977 0.597257 0.896646 1.0000\n O O3 1.0 0.597257 0.772977 0.396646 1.0000\n O O4 1.0 0.22702300000000003 0.402743 0.103354 1.0000\n O O5 1.0 0.3407149999999999 0.46065800000000007 0.678031 1.0000\n O O6 1.0 0.5393420000000001 0.6592849999999998 0.8219690000000001 1.0000\n O O7 1.0 0.659285 0.539342 0.321969 1.0000\n O O8 1.0 0.46065799999999996 0.340715 0.178031 1.0000\n O O9 1.0 0.767841 0.245429 0.50034 1.0000\n O O10 1.0 0.754571 0.23215900000000003 0.99966 1.0000\n O O11 1.0 0.23215899999999998 0.754571 0.49966 1.0000\n O O12 1.0 0.24542899999999995 0.767841 0.00034 1.0000\n O O13 1.0 0.7188079999999999 0.47697800000000007 0.574251 1.0000\n O O14 1.0 0.5230219999999999 0.281192 0.925749 1.0000\n O O15 1.0 0.2811919999999997 0.523022 0.425749 1.0000\n O O16 1.0 0.47697800000000007 0.718808 0.074251 1.0000\n O O17 1.0 0.41035599999999994 0.8328860000000001 0.634154 1.0000\n O O18 1.0 0.16711399999999987 0.5896439999999998 0.8658460000000002 1.0000\n O O19 1.0 0.589644 0.16711399999999996 0.36584600000000006 1.0000\n O O20 1.0 0.832886 0.410356 0.134154 1.0000\n Eu Eu1 1.0 0.633018296 0.4942449239999999 0.477215096 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19eaacf2-ba6e-4449-b30f-eafb048cf065", "mp_id": "mp-759549", "action_prompt": "Insert a Sn atom in the line between atoms at indices 7 and 20, and the inserted atom must be 3.89 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2P8O24\n_chemical_formula_sum \"Mn2 P8 O24\"\n_cell_length_a 8.773979\n_cell_length_b 7.132297\n_cell_length_c 8.45164641\n_cell_angle_alpha 57.34594921\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.9999999999999999 0.5 1.0000\n P P1 1.0 0.5708730000000001 0.4663399999999996 0.7265750000000003 1.0000\n P P2 1.0 0.2094310000000001 0.7769999999999999 0.382452 1.0000\n P P3 1.0 0.070873 0.5336599999999997 0.7734250000000003 1.0000\n P P4 1.0 0.709431 0.22299999999999998 0.11754800000000004 1.0000\n P P5 1.0 0.2905690000000001 0.7769999999999998 0.8824520000000003 1.0000\n P P6 1.0 0.9291270000000001 0.46633999999999987 0.22657500000000008 1.0000\n P P7 1.0 0.7905690000000001 0.22300000000000003 0.617548 1.0000\n P P8 1.0 0.429127 0.53366 0.273425 1.0000\n O O1 1.0 0.72164 0.380756 0.675637 1.0000\n O O2 1.0 0.428708 0.36562599999999995 0.7161690000000001 1.0000\n O O3 1.0 0.094189 0.2819199999999998 0.8820840000000003 1.0000\n O O4 1.0 0.111132 0.609349 0.559556 1.0000\n O O5 1.0 0.611132 0.3906509999999998 0.9404440000000003 1.0000\n O O6 1.0 0.5941890000000003 0.71808 0.6179160000000001 1.0000\n O O7 1.0 0.097865 0.9320409999999999 0.22963 1.0000\n O O8 1.0 0.9287080000000001 0.6343739999999999 0.7838310000000004 1.0000\n O O9 1.0 0.823975 0.10375899999999996 0.07060400000000004 1.0000\n O O10 1.0 0.22164 0.619244 0.824363 1.0000\n O O11 1.0 0.323975 0.8962410000000001 0.42939600000000006 1.0000\n O O12 1.0 0.5978650000000001 0.06795899999999994 0.2703700000000001 1.0000\n O O13 1.0 0.4021350000000002 0.9320409999999999 0.72963 1.0000\n O O14 1.0 0.676025 0.10375899999999984 0.5706040000000003 1.0000\n O O15 1.0 0.7783600000000004 0.380756 0.175637 1.0000\n O O16 1.0 0.176025 0.8962409999999997 0.9293960000000003 1.0000\n O O17 1.0 0.07129200000000001 0.36562599999999995 0.21616900000000008 1.0000\n O O18 1.0 0.902135 0.06795900000000003 0.77037 1.0000\n O O19 1.0 0.4058110000000001 0.28191999999999995 0.38208400000000015 1.0000\n O O20 1.0 0.38886800000000016 0.609349 0.05955600000000002 1.0000\n O O21 1.0 0.8888680000000002 0.39065099999999986 0.44044400000000017 1.0000\n O O22 1.0 0.905811 0.71808 0.11791600000000005 1.0000\n O O23 1.0 0.571292 0.634374 0.283831 1.0000\n O O24 1.0 0.27836 0.619244 0.324363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2P8O24Sn\n_chemical_formula_sum \"Mn2 P8 O24 Sn1\"\n_cell_length_a 8.773979\n_cell_length_b 7.132297\n_cell_length_c 8.45164641\n_cell_angle_alpha 57.34594921\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.9999999999999999 0.5 1.0000\n P P1 1.0 0.5708730000000001 0.4663399999999996 0.7265750000000003 1.0000\n P P2 1.0 0.2094310000000001 0.7769999999999999 0.382452 1.0000\n P P3 1.0 0.070873 0.5336599999999997 0.7734250000000003 1.0000\n P P4 1.0 0.709431 0.22299999999999998 0.11754800000000004 1.0000\n P P5 1.0 0.2905690000000001 0.7769999999999998 0.8824520000000003 1.0000\n P P6 1.0 0.9291270000000001 0.46633999999999987 0.22657500000000008 1.0000\n P P7 1.0 0.7905690000000001 0.22300000000000003 0.617548 1.0000\n P P8 1.0 0.429127 0.53366 0.273425 1.0000\n O O1 1.0 0.72164 0.380756 0.675637 1.0000\n O O2 1.0 0.428708 0.36562599999999995 0.7161690000000001 1.0000\n O O3 1.0 0.094189 0.2819199999999998 0.8820840000000003 1.0000\n O O4 1.0 0.111132 0.609349 0.559556 1.0000\n O O5 1.0 0.611132 0.3906509999999998 0.9404440000000003 1.0000\n O O6 1.0 0.5941890000000003 0.71808 0.6179160000000001 1.0000\n O O7 1.0 0.097865 0.9320409999999999 0.22963 1.0000\n O O8 1.0 0.9287080000000001 0.6343739999999999 0.7838310000000004 1.0000\n O O9 1.0 0.823975 0.10375899999999996 0.07060400000000004 1.0000\n O O10 1.0 0.22164 0.619244 0.824363 1.0000\n O O11 1.0 0.323975 0.8962410000000001 0.42939600000000006 1.0000\n O O12 1.0 0.5978650000000001 0.06795899999999994 0.2703700000000001 1.0000\n O O13 1.0 0.4021350000000002 0.9320409999999999 0.72963 1.0000\n O O14 1.0 0.676025 0.10375899999999984 0.5706040000000003 1.0000\n O O15 1.0 0.7783600000000004 0.380756 0.175637 1.0000\n O O16 1.0 0.176025 0.8962409999999997 0.9293960000000003 1.0000\n O O17 1.0 0.07129200000000001 0.36562599999999995 0.21616900000000008 1.0000\n O O18 1.0 0.902135 0.06795900000000003 0.77037 1.0000\n O O19 1.0 0.4058110000000001 0.28191999999999995 0.38208400000000015 1.0000\n O O20 1.0 0.38886800000000016 0.609349 0.05955600000000002 1.0000\n O O21 1.0 0.8888680000000002 0.39065099999999986 0.44044400000000017 1.0000\n O O22 1.0 0.905811 0.71808 0.11791600000000005 1.0000\n O O23 1.0 0.571292 0.634374 0.283831 1.0000\n O O24 1.0 0.27836 0.619244 0.324363 1.0000\n Sn Sn1 1.0 0.582980056 0.712243372 0.342588612 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e23279a-d682-4338-9182-06c204bacfec", "mp_id": "mp-7596", "action_prompt": "Insert a Pr atom in the line between atoms at indices 9 and 3, and the inserted atom must be 1.15 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4N4O4\n_chemical_formula_sum \"Nb4 N4 O4\"\n_cell_length_a 5.02537217\n_cell_length_b 5.08412688\n_cell_length_c 5.24459321\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.61597434\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.29262396 0.45248483 0.7195723500000002 1.0000\n Nb Nb2 1.0 0.70737604 0.9524848300000001 0.78042765 1.0000\n Nb Nb3 1.0 0.70737604 0.54751517 0.28042765 1.0000\n Nb Nb4 1.0 0.29262396 0.04751517000000001 0.21957235000000005 1.0000\n N N1 1.0 0.44440308 0.74517444 0.9755120500000002 1.0000\n N N2 1.0 0.55559692 0.24517444 0.52448795 1.0000\n N N3 1.0 0.55559692 0.25482556 0.024487950000000005 1.0000\n N N4 1.0 0.44440308 0.75482556 0.4755120500000001 1.0000\n O O1 1.0 0.0614782 0.32314618000000006 0.34952919 1.0000\n O O2 1.0 0.9385218 0.82314618 0.15047081000000004 1.0000\n O O3 1.0 0.9385218 0.67685382 0.6504708100000001 1.0000\n O O4 1.0 0.06147820000000004 0.17685382 0.8495291900000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4N4O4Pr\n_chemical_formula_sum \"Nb4 N4 O4 Pr1\"\n_cell_length_a 5.02537217\n_cell_length_b 5.08412688\n_cell_length_c 5.24459321\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.61597434\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.29262396 0.45248483 0.7195723500000002 1.0000\n Nb Nb2 1.0 0.70737604 0.9524848300000001 0.78042765 1.0000\n Nb Nb3 1.0 0.70737604 0.54751517 0.28042765 1.0000\n Nb Nb4 1.0 0.29262396 0.04751517000000001 0.21957235000000005 1.0000\n N N1 1.0 0.44440308 0.74517444 0.9755120500000002 1.0000\n N N2 1.0 0.55559692 0.24517444 0.52448795 1.0000\n N N3 1.0 0.55559692 0.25482556 0.024487950000000005 1.0000\n N N4 1.0 0.44440308 0.75482556 0.4755120500000001 1.0000\n O O1 1.0 0.0614782 0.32314618000000006 0.34952919 1.0000\n O O2 1.0 0.9385218 0.82314618 0.15047081000000004 1.0000\n O O3 1.0 0.9385218 0.67685382 0.6504708100000001 1.0000\n O O4 1.0 0.06147820000000004 0.17685382 0.8495291900000002 1.0000\n Pr Pr1 1.0 0.7944865816800001 0.65018046477 0.16588045342000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b7eb24d-a078-48c8-bd52-1c3565549058", "mp_id": "mp-1221993", "action_prompt": "Insert a Re atom in the line between atoms at indices 4 and 6, and the inserted atom must be 2.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Zr2Si4O14\n_chemical_formula_sum \"Mg2 Zr2 Si4 O14\"\n_cell_length_a 6.62699437\n_cell_length_b 6.62699437\n_cell_length_c 6.62699437\n_cell_angle_alpha 120.81728044000002\n_cell_angle_beta 118.77618471\n_cell_angle_gamma 90.36146455000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Si Si4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.925803 0.17580300000000001 0.75 1.0000\n O O2 1.0 0.324791 0.574791 0.75 1.0000\n O O3 1.0 0.934795 0.58148 0.760799 1.0000\n O O4 1.0 0.320681 0.1739949999999999 0.739201 1.0000\n O O5 1.0 0.9347949999999999 0.17399499999999996 0.353314 1.0000\n O O6 1.0 0.320681 0.581481 0.146686 1.0000\n O O7 1.0 0.074197 0.824197 0.25 1.0000\n O O8 1.0 0.675209 0.425209 0.25 1.0000\n O O9 1.0 0.065205 0.41852 0.239201 1.0000\n O O10 1.0 0.679319 0.826005 0.260799 1.0000\n O O11 1.0 0.06520499999999994 0.826005 0.6466859999999999 1.0000\n O O12 1.0 0.679319 0.4185189999999998 0.8533139999999999 1.0000\n O O13 1.0 0.623137 0.873137 0.75 1.0000\n O O14 1.0 0.376863 0.126863 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Zr2Si4O14Re\n_chemical_formula_sum \"Mg2 Zr2 Si4 O14 Re1\"\n_cell_length_a 6.62699437\n_cell_length_b 6.62699437\n_cell_length_c 6.62699437\n_cell_angle_alpha 120.81728044000002\n_cell_angle_beta 118.77618471\n_cell_angle_gamma 90.36146455000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Si Si4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.925803 0.17580300000000001 0.75 1.0000\n O O2 1.0 0.324791 0.574791 0.75 1.0000\n O O3 1.0 0.934795 0.58148 0.760799 1.0000\n O O4 1.0 0.320681 0.1739949999999999 0.739201 1.0000\n O O5 1.0 0.9347949999999999 0.17399499999999996 0.353314 1.0000\n O O6 1.0 0.320681 0.581481 0.146686 1.0000\n O O7 1.0 0.074197 0.824197 0.25 1.0000\n O O8 1.0 0.675209 0.425209 0.25 1.0000\n O O9 1.0 0.065205 0.41852 0.239201 1.0000\n O O10 1.0 0.679319 0.826005 0.260799 1.0000\n O O11 1.0 0.06520499999999994 0.826005 0.6466859999999999 1.0000\n O O12 1.0 0.679319 0.4185189999999998 0.8533139999999999 1.0000\n O O13 1.0 0.623137 0.873137 0.75 1.0000\n O O14 1.0 0.376863 0.126863 0.25 1.0000\n Re Re1 1.0 1.0994182569529767e-17 0.4999999999999999 0.4114999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4f97468-cf19-4379-aa33-a5f327d60289", "mp_id": "mp-26845", "action_prompt": "Insert a Ne atom in the line between atoms at indices 10 and 25, and the inserted atom must be 1.56 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn4P6O24\n_chemical_formula_sum \"Li6 Mn4 P6 O24\"\n_cell_length_a 8.81995309\n_cell_length_b 8.81995309\n_cell_length_c 11.515695880000003\n_cell_angle_alpha 45.84620983999999\n_cell_angle_beta 45.84620983999999\n_cell_angle_gamma 60.27042644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04327399999999984 0.5921070000000004 0.24346 1.0000\n Li Li2 1.0 0.5921069999999999 0.04327400000000009 0.7434599999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li4 1.0 0.40789299999999995 0.9567260000000001 0.25654 1.0000\n Li Li5 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li6 1.0 0.9567259999999999 0.40789299999999995 0.75654 1.0000\n Mn Mn1 1.0 0.807139 0.787531 0.063615 1.0000\n Mn Mn2 1.0 0.7875310000000001 0.8071389999999999 0.563615 1.0000\n Mn Mn3 1.0 0.21246900000000005 0.192861 0.43638499999999997 1.0000\n Mn Mn4 1.0 0.1928610000000001 0.21246900000000007 0.936385 1.0000\n P P1 1.0 0.03344999999999988 0.706348 0.72412 1.0000\n P P2 1.0 0.716258 0.283742 0.75 1.0000\n P P3 1.0 0.706348 0.03345000000000001 0.22411999999999999 1.0000\n P P4 1.0 0.29365200000000025 0.96655 0.77588 1.0000\n P P5 1.0 0.96655 0.293652 0.27588 1.0000\n P P6 1.0 0.28374200000000005 0.716258 0.25 1.0000\n O O1 1.0 0.6926130000000001 0.05541699999999993 0.934979 1.0000\n O O2 1.0 0.055416999999999925 0.692613 0.434979 1.0000\n O O3 1.0 0.8393889999999999 0.6814089999999999 0.7561640000000001 1.0000\n O O4 1.0 0.17562099999999994 0.504188 0.734598 1.0000\n O O5 1.0 0.3073870000000001 0.944583 0.065021 1.0000\n O O6 1.0 0.944583 0.307387 0.565021 1.0000\n O O7 1.0 0.160611 0.318591 0.243836 1.0000\n O O8 1.0 0.8243790000000006 0.4958119999999999 0.265402 1.0000\n O O9 1.0 0.8296200000000001 0.10395700000000004 0.476601 1.0000\n O O10 1.0 0.06026799999999999 0.284535 0.108731 1.0000\n O O11 1.0 0.44158899999999995 0.687819 0.281744 1.0000\n O O12 1.0 0.318591 0.16061100000000003 0.743836 1.0000\n O O13 1.0 0.49581200000000014 0.8243790000000001 0.765402 1.0000\n O O14 1.0 0.1039569999999999 0.82962 0.976601 1.0000\n O O15 1.0 0.312181 0.558411 0.218256 1.0000\n O O16 1.0 0.284535 0.06026799999999999 0.608731 1.0000\n O O17 1.0 0.7154649999999999 0.939732 0.391269 1.0000\n O O18 1.0 0.6878190000000002 0.44158899999999995 0.781743 1.0000\n O O19 1.0 0.896043 0.17038 0.023399 1.0000\n O O20 1.0 0.504188 0.175621 0.234598 1.0000\n O O21 1.0 0.681409 0.8393890000000004 0.256164 1.0000\n O O22 1.0 0.558411 0.3121810000000002 0.718256 1.0000\n O O23 1.0 0.9397320000000002 0.7154649999999999 0.891269 1.0000\n O O24 1.0 0.17038000000000006 0.8960430000000001 0.523399 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn4P6O24Ne\n_chemical_formula_sum \"Li6 Mn4 P6 O24 Ne1\"\n_cell_length_a 8.81995309\n_cell_length_b 8.81995309\n_cell_length_c 11.515695880000003\n_cell_angle_alpha 45.84620983999999\n_cell_angle_beta 45.84620983999999\n_cell_angle_gamma 60.27042644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04327399999999984 0.5921070000000004 0.24346 1.0000\n Li Li2 1.0 0.5921069999999999 0.04327400000000009 0.7434599999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li4 1.0 0.40789299999999995 0.9567260000000001 0.25654 1.0000\n Li Li5 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li6 1.0 0.9567259999999999 0.40789299999999995 0.75654 1.0000\n Mn Mn1 1.0 0.807139 0.787531 0.063615 1.0000\n Mn Mn2 1.0 0.7875310000000001 0.8071389999999999 0.563615 1.0000\n Mn Mn3 1.0 0.21246900000000005 0.192861 0.43638499999999997 1.0000\n Mn Mn4 1.0 0.1928610000000001 0.21246900000000007 0.936385 1.0000\n P P1 1.0 0.03344999999999988 0.706348 0.72412 1.0000\n P P2 1.0 0.716258 0.283742 0.75 1.0000\n P P3 1.0 0.706348 0.03345000000000001 0.22411999999999999 1.0000\n P P4 1.0 0.29365200000000025 0.96655 0.77588 1.0000\n P P5 1.0 0.96655 0.293652 0.27588 1.0000\n P P6 1.0 0.28374200000000005 0.716258 0.25 1.0000\n O O1 1.0 0.6926130000000001 0.05541699999999993 0.934979 1.0000\n O O2 1.0 0.055416999999999925 0.692613 0.434979 1.0000\n O O3 1.0 0.8393889999999999 0.6814089999999999 0.7561640000000001 1.0000\n O O4 1.0 0.17562099999999994 0.504188 0.734598 1.0000\n O O5 1.0 0.3073870000000001 0.944583 0.065021 1.0000\n O O6 1.0 0.944583 0.307387 0.565021 1.0000\n O O7 1.0 0.160611 0.318591 0.243836 1.0000\n O O8 1.0 0.8243790000000006 0.4958119999999999 0.265402 1.0000\n O O9 1.0 0.8296200000000001 0.10395700000000004 0.476601 1.0000\n O O10 1.0 0.06026799999999999 0.284535 0.108731 1.0000\n O O11 1.0 0.44158899999999995 0.687819 0.281744 1.0000\n O O12 1.0 0.318591 0.16061100000000003 0.743836 1.0000\n O O13 1.0 0.49581200000000014 0.8243790000000001 0.765402 1.0000\n O O14 1.0 0.1039569999999999 0.82962 0.976601 1.0000\n O O15 1.0 0.312181 0.558411 0.218256 1.0000\n O O16 1.0 0.284535 0.06026799999999999 0.608731 1.0000\n O O17 1.0 0.7154649999999999 0.939732 0.391269 1.0000\n O O18 1.0 0.6878190000000002 0.44158899999999995 0.781743 1.0000\n O O19 1.0 0.896043 0.17038 0.023399 1.0000\n O O20 1.0 0.504188 0.175621 0.234598 1.0000\n O O21 1.0 0.681409 0.8393890000000004 0.256164 1.0000\n O O22 1.0 0.558411 0.3121810000000002 0.718256 1.0000\n O O23 1.0 0.9397320000000002 0.7154649999999999 0.891269 1.0000\n O O24 1.0 0.17038000000000006 0.8960430000000001 0.523399 1.0000\n Ne Ne1 1.0 0.03768724399999989 0.639701546 0.626888538 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "524acac0-9085-4903-a80b-2836aad30f23", "mp_id": "mp-1208346", "action_prompt": "Insert a Rb atom in the line between atoms at indices 17 and 5, and the inserted atom must be 1.28 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Fe4B16\n_chemical_formula_sum \"Tb4 Fe4 B16\"\n_cell_length_a 3.42877021\n_cell_length_b 5.90351878\n_cell_length_c 11.43350165\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.37322588 0.15032015 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.62677412 0.8496798500000001 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.12677412 0.65032015 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.87322588 0.34967985 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.37179709 0.41640595 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.62820291 0.58359405 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.12820291 0.91640595 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.87179709 0.08359405 1.0000\n B B1 1.0 0.0 0.11216562 0.04638611000000001 1.0000\n B B2 1.0 0.0 0.88783438 0.95361389 1.0000\n B B3 1.0 0.0 0.38783438 0.54638611 1.0000\n B B4 1.0 0.0 0.61216562 0.45361389 1.0000\n B B5 1.0 0.0 0.13922037 0.46699971 1.0000\n B B6 1.0 0.0 0.86077963 0.53300029 1.0000\n B B7 1.0 0.0 0.36077963 0.9669997100000001 1.0000\n B B8 1.0 0.0 0.63922037 0.03300029 1.0000\n B B9 1.0 0.0 0.02272565 0.19013845000000001 1.0000\n B B10 1.0 0.0 0.97727435 0.80986155 1.0000\n B B11 1.0 0.0 0.4772743499999999 0.69013845 1.0000\n B B12 1.0 0.0 0.52272565 0.30986155 1.0000\n B B13 1.0 0.0 0.21978718 0.31677998 1.0000\n B B14 1.0 0.0 0.7802128199999999 0.68322002 1.0000\n B B15 1.0 0.0 0.28021282 0.81677998 1.0000\n B B16 1.0 0.0 0.7197871799999997 0.18322002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Fe4B16Rb\n_chemical_formula_sum \"Tb4 Fe4 B16 Rb1\"\n_cell_length_a 3.42877021\n_cell_length_b 5.90351878\n_cell_length_c 11.43350165\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.37322588 0.15032015 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.62677412 0.8496798500000001 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.12677412 0.65032015 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.87322588 0.34967985 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.37179709 0.41640595 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.62820291 0.58359405 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.12820291 0.91640595 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.87179709 0.08359405 1.0000\n B B1 1.0 0.0 0.11216562 0.04638611000000001 1.0000\n B B2 1.0 0.0 0.88783438 0.95361389 1.0000\n B B3 1.0 0.0 0.38783438 0.54638611 1.0000\n B B4 1.0 0.0 0.61216562 0.45361389 1.0000\n B B5 1.0 0.0 0.13922037 0.46699971 1.0000\n B B6 1.0 0.0 0.86077963 0.53300029 1.0000\n B B7 1.0 0.0 0.36077963 0.9669997100000001 1.0000\n B B8 1.0 0.0 0.63922037 0.03300029 1.0000\n B B9 1.0 0.0 0.02272565 0.19013845000000001 1.0000\n B B10 1.0 0.0 0.97727435 0.80986155 1.0000\n B B11 1.0 0.0 0.4772743499999999 0.69013845 1.0000\n B B12 1.0 0.0 0.52272565 0.30986155 1.0000\n B B13 1.0 0.0 0.21978718 0.31677998 1.0000\n B B14 1.0 0.0 0.7802128199999999 0.68322002 1.0000\n B B15 1.0 0.0 0.28021282 0.81677998 1.0000\n B B16 1.0 0.0 0.7197871799999997 0.18322002 1.0000\n Rb Rb1 1.0 0.1715 0.8575428460799999 0.7322517974999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0030ef22-8c03-4c07-b325-9c024b980e9c", "mp_id": "mp-800259", "action_prompt": "Insert a Pa atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.64 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Cr3FeO8\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Cr3FeO8Pa\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8 Pa1\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n Pa Pa1 1.0 0.07499999999999996 0.0 0.42499999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "636f19f8-6dbe-4edf-b25c-0e4567d5baae", "mp_id": "mp-1211033", "action_prompt": "Insert a Og atom in the line between atoms at indices 8 and 6, and the inserted atom must be 4.83 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12In2Fe3\n_chemical_formula_sum \"Lu12 In2 Fe3\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12In2Fe3Og\n_chemical_formula_sum \"Lu12 In2 Fe3 Og1\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n Og Og1 1.0 0.5342103715500002 0.4504535560500002 0.47124540315000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "816366ed-a42f-40cd-9514-7e4700ba1192", "mp_id": "mp-704406", "action_prompt": "Insert a Bk atom in the line between atoms at indices 46 and 44, and the inserted atom must be 2.90 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural U9Mo18O72\n_chemical_formula_sum \"U9 Mo18 O72\"\n_cell_length_a 17.73976239\n_cell_length_b 17.73976239\n_cell_length_c 6.219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000145999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.33412899999999995 0.3335759999999999 0.750418 1.0000\n U U2 1.0 0.666667 0.333333 0.009966 1.0000\n U U3 1.0 0.3313479999999999 0.9973429999999996 0.261186 1.0000\n U U4 1.0 0.665995 0.668652 0.261186 1.0000\n U U5 1.0 0.9994460000000001 0.6658709999999997 0.750418 1.0000\n U U6 1.0 0.002656999999999996 0.334005 0.261186 1.0000\n U U7 1.0 0.0 0.0 0.004872 1.0000\n U U8 1.0 0.3333329999999999 0.6666669999999997 0.528807 1.0000\n U U9 1.0 0.6664240000000001 0.000554 0.750418 1.0000\n Mo Mo1 1.0 0.9320790000000001 0.771274 0.2509 1.0000\n Mo Mo2 1.0 0.505174 0.404354 0.253151 1.0000\n Mo Mo3 1.0 0.5607710000000001 0.829383 0.254504 1.0000\n Mo Mo4 1.0 0.268612 0.439229 0.254504 1.0000\n Mo Mo5 1.0 0.4947369999999998 0.6025799999999998 0.7512190000000001 1.0000\n Mo Mo6 1.0 0.5956460000000002 0.10081899999999996 0.253151 1.0000\n Mo Mo7 1.0 0.39741999999999983 0.8921569999999996 0.7512190000000001 1.0000\n Mo Mo8 1.0 0.16028899999999988 0.9304709999999997 0.761858 1.0000\n Mo Mo9 1.0 0.899181 0.494826 0.253151 1.0000\n Mo Mo10 1.0 0.06952900000000004 0.229818 0.761858 1.0000\n Mo Mo11 1.0 0.731533 0.561546 0.766633 1.0000\n Mo Mo12 1.0 0.770182 0.839711 0.761858 1.0000\n Mo Mo13 1.0 0.22872599999999998 0.16080399999999992 0.2509 1.0000\n Mo Mo14 1.0 0.10784300000000006 0.505263 0.7512190000000001 1.0000\n Mo Mo15 1.0 0.43845400000000007 0.16998699999999992 0.766633 1.0000\n Mo Mo16 1.0 0.1706169999999999 0.731388 0.254504 1.0000\n Mo Mo17 1.0 0.8391960000000004 0.06792099999999998 0.2509 1.0000\n Mo Mo18 1.0 0.8300130000000001 0.2684669999999999 0.766633 1.0000\n O O1 1.0 0.41705400000000004 0.10703899999999995 0.525413 1.0000\n O O2 1.0 0.5116699999999998 0.9599389999999997 0.732205 1.0000\n O O3 1.0 0.689985 0.582946 0.525413 1.0000\n O O4 1.0 0.598333 0.91086 0.46054400000000006 1.0000\n O O5 1.0 0.752454 0.776318 0.522167 1.0000\n O O6 1.0 0.11681699999999984 0.8160359999999997 0.759478 1.0000\n O O7 1.0 0.04184499999999998 0.11503199999999995 0.79769 1.0000\n O O8 1.0 0.883679 0.182303 0.251932 1.0000\n O O9 1.0 0.647351 0.089901 0.489558 1.0000\n O O10 1.0 0.765198 0.021281 0.029757000000000006 1.0000\n O O11 1.0 0.8176969999999999 0.7013769999999997 0.251932 1.0000\n O O12 1.0 0.312527 0.40166699999999983 0.46054400000000006 1.0000\n O O13 1.0 0.22368199999999988 0.9761359999999997 0.522167 1.0000\n O O14 1.0 0.633564 0.06713299999999996 0.025925 1.0000\n O O15 1.0 0.44714599999999993 0.7455439999999999 0.326754 1.0000\n O O16 1.0 0.6997700000000002 0.44554799999999983 0.80093 1.0000\n O O17 1.0 0.9271799999999998 0.04155599999999998 0.21300500000000006 1.0000\n O O18 1.0 0.37307200000000007 0.2196299999999999 0.7720800000000001 1.0000\n O O19 1.0 0.969051 0.4505299999999998 0.271756 1.0000\n O O20 1.0 0.23163299999999987 0.975424 0.987026 1.0000\n O O21 1.0 0.685749 0.588982 0.9887960000000001 1.0000\n O O22 1.0 0.779726 0.024983 0.4958320000000001 1.0000\n O O23 1.0 0.8929610000000001 0.310015 0.525413 1.0000\n O O24 1.0 0.1541610000000001 0.36959 0.249385 1.0000\n O O25 1.0 0.563208 0.651496 0.521142 1.0000\n O O26 1.0 0.8465579999999998 0.6269279999999997 0.7720800000000001 1.0000\n O O27 1.0 0.44255000000000017 0.352649 0.489558 1.0000\n O O28 1.0 0.5494700000000001 0.518521 0.271756 1.0000\n O O29 1.0 0.5694720000000003 0.882034 0.0036590000000000004 1.0000\n O O30 1.0 0.975017 0.7547429999999997 0.4958320000000001 1.0000\n O O31 1.0 0.3674470000000001 0.776121 0.746208 1.0000\n O O32 1.0 0.21542899999999987 0.8458389999999998 0.249385 1.0000\n O O33 1.0 0.745778 0.30023 0.80093 1.0000\n O O34 1.0 0.5603289999999999 0.6436329999999997 0.98777 1.0000\n O O35 1.0 0.22387899999999983 0.5913249999999997 0.746208 1.0000\n O O36 1.0 0.024576000000000032 0.256209 0.987026 1.0000\n O O37 1.0 0.40867499999999984 0.6325529999999997 0.746208 1.0000\n O O38 1.0 0.023863999999999976 0.2475459999999999 0.522167 1.0000\n O O39 1.0 0.5913809999999999 0.37587099999999984 0.2079 1.0000\n O O40 1.0 0.63041 0.7845709999999997 0.249385 1.0000\n O O41 1.0 0.08330499999999993 0.4396709999999998 0.98777 1.0000\n O O42 1.0 0.9032330000000001 0.314251 0.9887960000000001 1.0000\n O O43 1.0 0.411018 0.09676699999999999 0.9887960000000001 1.0000\n O O44 1.0 0.11796600000000002 0.687438 0.0036590000000000004 1.0000\n O O45 1.0 0.624129 0.215511 0.2079 1.0000\n O O46 1.0 0.254456 0.701602 0.326754 1.0000\n O O47 1.0 0.481479 0.030949 0.271756 1.0000\n O O48 1.0 0.43356800000000006 0.366436 0.025925 1.0000\n O O49 1.0 0.884968 0.9268129999999998 0.79769 1.0000\n O O50 1.0 0.04006099999999983 0.5517309999999996 0.732205 1.0000\n O O51 1.0 0.978719 0.743917 0.029757000000000006 1.0000\n O O52 1.0 0.3125620000000001 0.430528 0.0036590000000000004 1.0000\n O O53 1.0 0.34850399999999976 0.9117119999999996 0.521142 1.0000\n O O54 1.0 0.3563669999999999 0.9166949999999997 0.98777 1.0000\n O O55 1.0 0.932867 0.566432 0.025925 1.0000\n O O56 1.0 0.554452 0.254222 0.80093 1.0000\n O O57 1.0 0.114375 0.07282 0.21300500000000006 1.0000\n O O58 1.0 0.25608300000000006 0.234802 0.029757000000000006 1.0000\n O O59 1.0 0.910099 0.55745 0.489558 1.0000\n O O60 1.0 0.9584440000000001 0.885625 0.21300500000000006 1.0000\n O O61 1.0 0.6992189999999997 0.8831829999999997 0.759478 1.0000\n O O62 1.0 0.07318699999999986 0.9581549999999996 0.79769 1.0000\n O O63 1.0 0.78037 0.153442 0.7720800000000001 1.0000\n O O64 1.0 0.08913999999999991 0.6874729999999997 0.46054400000000006 1.0000\n O O65 1.0 0.29862299999999997 0.11632099999999995 0.251932 1.0000\n O O66 1.0 0.448269 0.48833 0.732205 1.0000\n O O67 1.0 0.298398 0.552854 0.326754 1.0000\n O O68 1.0 0.784489 0.40861899999999984 0.2079 1.0000\n O O69 1.0 0.08828799999999992 0.43679199999999985 0.521142 1.0000\n O O70 1.0 0.24525700000000003 0.22027399999999991 0.4958320000000001 1.0000\n O O71 1.0 0.743791 0.7683669999999997 0.987026 1.0000\n O O72 1.0 0.18396400000000004 0.300781 0.759478 1.0000\n", "output": "data_image0\n_chemical_formula_structural U9Mo18O72Bk\n_chemical_formula_sum \"U9 Mo18 O72 Bk1\"\n_cell_length_a 17.73976239\n_cell_length_b 17.73976239\n_cell_length_c 6.219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000145999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.33412899999999995 0.3335759999999999 0.750418 1.0000\n U U2 1.0 0.666667 0.333333 0.009966 1.0000\n U U3 1.0 0.3313479999999999 0.9973429999999996 0.261186 1.0000\n U U4 1.0 0.665995 0.668652 0.261186 1.0000\n U U5 1.0 0.9994460000000001 0.6658709999999997 0.750418 1.0000\n U U6 1.0 0.002656999999999996 0.334005 0.261186 1.0000\n U U7 1.0 0.0 0.0 0.004872 1.0000\n U U8 1.0 0.3333329999999999 0.6666669999999997 0.528807 1.0000\n U U9 1.0 0.6664240000000001 0.000554 0.750418 1.0000\n Mo Mo1 1.0 0.9320790000000001 0.771274 0.2509 1.0000\n Mo Mo2 1.0 0.505174 0.404354 0.253151 1.0000\n Mo Mo3 1.0 0.5607710000000001 0.829383 0.254504 1.0000\n Mo Mo4 1.0 0.268612 0.439229 0.254504 1.0000\n Mo Mo5 1.0 0.4947369999999998 0.6025799999999998 0.7512190000000001 1.0000\n Mo Mo6 1.0 0.5956460000000002 0.10081899999999996 0.253151 1.0000\n Mo Mo7 1.0 0.39741999999999983 0.8921569999999996 0.7512190000000001 1.0000\n Mo Mo8 1.0 0.16028899999999988 0.9304709999999997 0.761858 1.0000\n Mo Mo9 1.0 0.899181 0.494826 0.253151 1.0000\n Mo Mo10 1.0 0.06952900000000004 0.229818 0.761858 1.0000\n Mo Mo11 1.0 0.731533 0.561546 0.766633 1.0000\n Mo Mo12 1.0 0.770182 0.839711 0.761858 1.0000\n Mo Mo13 1.0 0.22872599999999998 0.16080399999999992 0.2509 1.0000\n Mo Mo14 1.0 0.10784300000000006 0.505263 0.7512190000000001 1.0000\n Mo Mo15 1.0 0.43845400000000007 0.16998699999999992 0.766633 1.0000\n Mo Mo16 1.0 0.1706169999999999 0.731388 0.254504 1.0000\n Mo Mo17 1.0 0.8391960000000004 0.06792099999999998 0.2509 1.0000\n Mo Mo18 1.0 0.8300130000000001 0.2684669999999999 0.766633 1.0000\n O O1 1.0 0.41705400000000004 0.10703899999999995 0.525413 1.0000\n O O2 1.0 0.5116699999999998 0.9599389999999997 0.732205 1.0000\n O O3 1.0 0.689985 0.582946 0.525413 1.0000\n O O4 1.0 0.598333 0.91086 0.46054400000000006 1.0000\n O O5 1.0 0.752454 0.776318 0.522167 1.0000\n O O6 1.0 0.11681699999999984 0.8160359999999997 0.759478 1.0000\n O O7 1.0 0.04184499999999998 0.11503199999999995 0.79769 1.0000\n O O8 1.0 0.883679 0.182303 0.251932 1.0000\n O O9 1.0 0.647351 0.089901 0.489558 1.0000\n O O10 1.0 0.765198 0.021281 0.029757000000000006 1.0000\n O O11 1.0 0.8176969999999999 0.7013769999999997 0.251932 1.0000\n O O12 1.0 0.312527 0.40166699999999983 0.46054400000000006 1.0000\n O O13 1.0 0.22368199999999988 0.9761359999999997 0.522167 1.0000\n O O14 1.0 0.633564 0.06713299999999996 0.025925 1.0000\n O O15 1.0 0.44714599999999993 0.7455439999999999 0.326754 1.0000\n O O16 1.0 0.6997700000000002 0.44554799999999983 0.80093 1.0000\n O O17 1.0 0.9271799999999998 0.04155599999999998 0.21300500000000006 1.0000\n O O18 1.0 0.37307200000000007 0.2196299999999999 0.7720800000000001 1.0000\n O O19 1.0 0.969051 0.4505299999999998 0.271756 1.0000\n O O20 1.0 0.23163299999999987 0.975424 0.987026 1.0000\n O O21 1.0 0.685749 0.588982 0.9887960000000001 1.0000\n O O22 1.0 0.779726 0.024983 0.4958320000000001 1.0000\n O O23 1.0 0.8929610000000001 0.310015 0.525413 1.0000\n O O24 1.0 0.1541610000000001 0.36959 0.249385 1.0000\n O O25 1.0 0.563208 0.651496 0.521142 1.0000\n O O26 1.0 0.8465579999999998 0.6269279999999997 0.7720800000000001 1.0000\n O O27 1.0 0.44255000000000017 0.352649 0.489558 1.0000\n O O28 1.0 0.5494700000000001 0.518521 0.271756 1.0000\n O O29 1.0 0.5694720000000003 0.882034 0.0036590000000000004 1.0000\n O O30 1.0 0.975017 0.7547429999999997 0.4958320000000001 1.0000\n O O31 1.0 0.3674470000000001 0.776121 0.746208 1.0000\n O O32 1.0 0.21542899999999987 0.8458389999999998 0.249385 1.0000\n O O33 1.0 0.745778 0.30023 0.80093 1.0000\n O O34 1.0 0.5603289999999999 0.6436329999999997 0.98777 1.0000\n O O35 1.0 0.22387899999999983 0.5913249999999997 0.746208 1.0000\n O O36 1.0 0.024576000000000032 0.256209 0.987026 1.0000\n O O37 1.0 0.40867499999999984 0.6325529999999997 0.746208 1.0000\n O O38 1.0 0.023863999999999976 0.2475459999999999 0.522167 1.0000\n O O39 1.0 0.5913809999999999 0.37587099999999984 0.2079 1.0000\n O O40 1.0 0.63041 0.7845709999999997 0.249385 1.0000\n O O41 1.0 0.08330499999999993 0.4396709999999998 0.98777 1.0000\n O O42 1.0 0.9032330000000001 0.314251 0.9887960000000001 1.0000\n O O43 1.0 0.411018 0.09676699999999999 0.9887960000000001 1.0000\n O O44 1.0 0.11796600000000002 0.687438 0.0036590000000000004 1.0000\n O O45 1.0 0.624129 0.215511 0.2079 1.0000\n O O46 1.0 0.254456 0.701602 0.326754 1.0000\n O O47 1.0 0.481479 0.030949 0.271756 1.0000\n O O48 1.0 0.43356800000000006 0.366436 0.025925 1.0000\n O O49 1.0 0.884968 0.9268129999999998 0.79769 1.0000\n O O50 1.0 0.04006099999999983 0.5517309999999996 0.732205 1.0000\n O O51 1.0 0.978719 0.743917 0.029757000000000006 1.0000\n O O52 1.0 0.3125620000000001 0.430528 0.0036590000000000004 1.0000\n O O53 1.0 0.34850399999999976 0.9117119999999996 0.521142 1.0000\n O O54 1.0 0.3563669999999999 0.9166949999999997 0.98777 1.0000\n O O55 1.0 0.932867 0.566432 0.025925 1.0000\n O O56 1.0 0.554452 0.254222 0.80093 1.0000\n O O57 1.0 0.114375 0.07282 0.21300500000000006 1.0000\n O O58 1.0 0.25608300000000006 0.234802 0.029757000000000006 1.0000\n O O59 1.0 0.910099 0.55745 0.489558 1.0000\n O O60 1.0 0.9584440000000001 0.885625 0.21300500000000006 1.0000\n O O61 1.0 0.6992189999999997 0.8831829999999997 0.759478 1.0000\n O O62 1.0 0.07318699999999986 0.9581549999999996 0.79769 1.0000\n O O63 1.0 0.78037 0.153442 0.7720800000000001 1.0000\n O O64 1.0 0.08913999999999991 0.6874729999999997 0.46054400000000006 1.0000\n O O65 1.0 0.29862299999999997 0.11632099999999995 0.251932 1.0000\n O O66 1.0 0.448269 0.48833 0.732205 1.0000\n O O67 1.0 0.298398 0.552854 0.326754 1.0000\n O O68 1.0 0.784489 0.40861899999999984 0.2079 1.0000\n O O69 1.0 0.08828799999999992 0.43679199999999985 0.521142 1.0000\n O O70 1.0 0.24525700000000003 0.22027399999999991 0.4958320000000001 1.0000\n O O71 1.0 0.743791 0.7683669999999997 0.987026 1.0000\n O O72 1.0 0.18396400000000004 0.300781 0.759478 1.0000\n Bk Bk1 1.0 0.25921360499999996 0.82804417 0.94511153 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1c3b386-0f17-4a08-ad74-5ec0442671b0", "mp_id": "mp-1045114", "action_prompt": "Insert a Md atom in the line between atoms at indices 23 and 10, and the inserted atom must be 2.83 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16Md\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16 Md1\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n Md Md1 1.0 0.40305305500000005 0.408301292 0.28885014000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5fd5e37c-add9-4377-a71d-c309d20d4046", "mp_id": "mp-1111627", "action_prompt": "Insert a Ir atom in the line between atoms at indices 9 and 8, and the inserted atom must be 2.58 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaPdF6\n_chemical_formula_sum \"K2 Na1 Pd1 F6\"\n_cell_length_a 6.08531146\n_cell_length_b 6.08531146\n_cell_length_c 6.08531146\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23874399999999996 0.238744 0.761256 1.0000\n F F2 1.0 0.23874400000000007 0.7612559999999999 0.761256 1.0000\n F F3 1.0 0.761256 0.7612559999999999 0.23874399999999998 1.0000\n F F4 1.0 0.23874400000000007 0.7612559999999999 0.23874399999999998 1.0000\n F F5 1.0 0.761256 0.238744 0.761256 1.0000\n F F6 1.0 0.761256 0.238744 0.23874399999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaPdF6Ir\n_chemical_formula_sum \"K2 Na1 Pd1 F6 Ir1\"\n_cell_length_a 6.08531146\n_cell_length_b 6.08531146\n_cell_length_c 6.08531146\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23874399999999996 0.238744 0.761256 1.0000\n F F2 1.0 0.23874400000000007 0.7612559999999999 0.761256 1.0000\n F F3 1.0 0.761256 0.7612559999999999 0.23874399999999998 1.0000\n F F4 1.0 0.23874400000000007 0.7612559999999999 0.23874399999999998 1.0000\n F F5 1.0 0.761256 0.238744 0.761256 1.0000\n F F6 1.0 0.761256 0.238744 0.23874399999999998 1.0000\n Ir Ir1 1.0 0.7612560000000002 0.238744 0.66197872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59c6b681-38ce-42f0-864b-5ad81115513c", "mp_id": "mp-1195295", "action_prompt": "Insert a Ti atom in the line between atoms at indices 40 and 29, and the inserted atom must be 4.03 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Fe20O28\n_chemical_formula_sum \"Ca4 Fe20 O28\"\n_cell_length_a 5.39499771\n_cell_length_b 6.16721836\n_cell_length_c 18.023941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.70444981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.583047 0.8952200000000003 0.25 1.0000\n Ca Ca2 1.0 0.416953 0.10478 0.75 1.0000\n Ca Ca3 1.0 0.578784 0.39415 0.25 1.0000\n Ca Ca4 1.0 0.4212159999999999 0.6058500000000001 0.75 1.0000\n Fe Fe1 1.0 0.5511130000000001 0.13893400000000003 0.07455000000000003 1.0000\n Fe Fe2 1.0 0.448887 0.861066 0.57455 1.0000\n Fe Fe3 1.0 0.448887 0.861066 0.92545 1.0000\n Fe Fe4 1.0 0.5511130000000001 0.13893400000000003 0.42545 1.0000\n Fe Fe5 1.0 0.9191 0.229243 0.848296 1.0000\n Fe Fe6 1.0 0.0809 0.7707570000000001 0.348296 1.0000\n Fe Fe7 1.0 0.0809 0.7707570000000001 0.151704 1.0000\n Fe Fe8 1.0 0.9191 0.229243 0.651704 1.0000\n Fe Fe9 1.0 0.0 0.0 0.0 1.0000\n Fe Fe10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe11 1.0 0.548914 0.63681 0.073647 1.0000\n Fe Fe12 1.0 0.45108600000000004 0.36319000000000007 0.573647 1.0000\n Fe Fe13 1.0 0.45108600000000004 0.36319000000000007 0.926353 1.0000\n Fe Fe14 1.0 0.548914 0.63681 0.4263530000000001 1.0000\n Fe Fe15 1.0 0.9163299999999999 0.7274100000000001 0.845321 1.0000\n Fe Fe16 1.0 0.08367 0.27259 0.345321 1.0000\n Fe Fe17 1.0 0.08367 0.27259 0.154679 1.0000\n Fe Fe18 1.0 0.9163299999999999 0.7274100000000001 0.6546790000000002 1.0000\n Fe Fe19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe20 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.8997309999999998 0.22531200000000004 0.25 1.0000\n O O2 1.0 0.10026900000000008 0.7746880000000002 0.75 1.0000\n O O3 1.0 0.849004 0.957068 0.394649 1.0000\n O O4 1.0 0.150996 0.042932 0.8946490000000001 1.0000\n O O5 1.0 0.150996 0.042932 0.6053510000000001 1.0000\n O O6 1.0 0.849004 0.957068 0.105351 1.0000\n O O7 1.0 0.2585700000000001 0.8270590000000001 0.468192 1.0000\n O O8 1.0 0.7414299999999999 0.17294100000000004 0.9681920000000002 1.0000\n O O9 1.0 0.7414299999999999 0.17294100000000004 0.531808 1.0000\n O O10 1.0 0.2585700000000001 0.8270590000000001 0.03180800000000001 1.0000\n O O11 1.0 0.344399 0.08015200000000001 0.329911 1.0000\n O O12 1.0 0.655601 0.919848 0.829911 1.0000\n O O13 1.0 0.655601 0.919848 0.6700890000000002 1.0000\n O O14 1.0 0.344399 0.08015200000000001 0.170089 1.0000\n O O15 1.0 0.9176789999999999 0.729946 0.25 1.0000\n O O16 1.0 0.08232100000000003 0.27005400000000007 0.75 1.0000\n O O17 1.0 0.844975 0.46935200000000005 0.3912990000000001 1.0000\n O O18 1.0 0.155025 0.530648 0.891299 1.0000\n O O19 1.0 0.155025 0.530648 0.608701 1.0000\n O O20 1.0 0.844975 0.46935200000000005 0.10870100000000003 1.0000\n O O21 1.0 0.265687 0.304195 0.468761 1.0000\n O O22 1.0 0.734313 0.695805 0.9687610000000001 1.0000\n O O23 1.0 0.734313 0.695805 0.531239 1.0000\n O O24 1.0 0.265687 0.304195 0.031239 1.0000\n O O25 1.0 0.344081 0.593919 0.331065 1.0000\n O O26 1.0 0.655919 0.40608100000000014 0.831065 1.0000\n O O27 1.0 0.655919 0.40608100000000014 0.6689350000000001 1.0000\n O O28 1.0 0.344081 0.593919 0.168935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Fe20O28Ti\n_chemical_formula_sum \"Ca4 Fe20 O28 Ti1\"\n_cell_length_a 5.39499771\n_cell_length_b 6.16721836\n_cell_length_c 18.023941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.70444981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.583047 0.8952200000000003 0.25 1.0000\n Ca Ca2 1.0 0.416953 0.10478 0.75 1.0000\n Ca Ca3 1.0 0.578784 0.39415 0.25 1.0000\n Ca Ca4 1.0 0.4212159999999999 0.6058500000000001 0.75 1.0000\n Fe Fe1 1.0 0.5511130000000001 0.13893400000000003 0.07455000000000003 1.0000\n Fe Fe2 1.0 0.448887 0.861066 0.57455 1.0000\n Fe Fe3 1.0 0.448887 0.861066 0.92545 1.0000\n Fe Fe4 1.0 0.5511130000000001 0.13893400000000003 0.42545 1.0000\n Fe Fe5 1.0 0.9191 0.229243 0.848296 1.0000\n Fe Fe6 1.0 0.0809 0.7707570000000001 0.348296 1.0000\n Fe Fe7 1.0 0.0809 0.7707570000000001 0.151704 1.0000\n Fe Fe8 1.0 0.9191 0.229243 0.651704 1.0000\n Fe Fe9 1.0 0.0 0.0 0.0 1.0000\n Fe Fe10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe11 1.0 0.548914 0.63681 0.073647 1.0000\n Fe Fe12 1.0 0.45108600000000004 0.36319000000000007 0.573647 1.0000\n Fe Fe13 1.0 0.45108600000000004 0.36319000000000007 0.926353 1.0000\n Fe Fe14 1.0 0.548914 0.63681 0.4263530000000001 1.0000\n Fe Fe15 1.0 0.9163299999999999 0.7274100000000001 0.845321 1.0000\n Fe Fe16 1.0 0.08367 0.27259 0.345321 1.0000\n Fe Fe17 1.0 0.08367 0.27259 0.154679 1.0000\n Fe Fe18 1.0 0.9163299999999999 0.7274100000000001 0.6546790000000002 1.0000\n Fe Fe19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe20 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.8997309999999998 0.22531200000000004 0.25 1.0000\n O O2 1.0 0.10026900000000008 0.7746880000000002 0.75 1.0000\n O O3 1.0 0.849004 0.957068 0.394649 1.0000\n O O4 1.0 0.150996 0.042932 0.8946490000000001 1.0000\n O O5 1.0 0.150996 0.042932 0.6053510000000001 1.0000\n O O6 1.0 0.849004 0.957068 0.105351 1.0000\n O O7 1.0 0.2585700000000001 0.8270590000000001 0.468192 1.0000\n O O8 1.0 0.7414299999999999 0.17294100000000004 0.9681920000000002 1.0000\n O O9 1.0 0.7414299999999999 0.17294100000000004 0.531808 1.0000\n O O10 1.0 0.2585700000000001 0.8270590000000001 0.03180800000000001 1.0000\n O O11 1.0 0.344399 0.08015200000000001 0.329911 1.0000\n O O12 1.0 0.655601 0.919848 0.829911 1.0000\n O O13 1.0 0.655601 0.919848 0.6700890000000002 1.0000\n O O14 1.0 0.344399 0.08015200000000001 0.170089 1.0000\n O O15 1.0 0.9176789999999999 0.729946 0.25 1.0000\n O O16 1.0 0.08232100000000003 0.27005400000000007 0.75 1.0000\n O O17 1.0 0.844975 0.46935200000000005 0.3912990000000001 1.0000\n O O18 1.0 0.155025 0.530648 0.891299 1.0000\n O O19 1.0 0.155025 0.530648 0.608701 1.0000\n O O20 1.0 0.844975 0.46935200000000005 0.10870100000000003 1.0000\n O O21 1.0 0.265687 0.304195 0.468761 1.0000\n O O22 1.0 0.734313 0.695805 0.9687610000000001 1.0000\n O O23 1.0 0.734313 0.695805 0.531239 1.0000\n O O24 1.0 0.265687 0.304195 0.031239 1.0000\n O O25 1.0 0.344081 0.593919 0.331065 1.0000\n O O26 1.0 0.655919 0.40608100000000014 0.831065 1.0000\n O O27 1.0 0.655919 0.40608100000000014 0.6689350000000001 1.0000\n O O28 1.0 0.344081 0.593919 0.168935 1.0000\n Ti Ti1 1.0 0.8476986039999999 0.799048016 0.19799815200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "615d06b1-b8cf-471a-a743-b3ca00bb269c", "mp_id": "mp-1196284", "action_prompt": "Insert a Cf atom in the line between atoms at indices 48 and 17, and the inserted atom must be 7.26 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural U6Al38Ni10\n_chemical_formula_sum \"U6 Al38 Ni10\"\n_cell_length_a 8.18645193\n_cell_length_b 8.18645193\n_cell_length_c 26.861989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.21855284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.883932 0.11606799999999996 0.25 1.0000\n U U2 1.0 0.11606799999999964 0.8839319999999997 0.7500000000000001 1.0000\n U U3 1.0 0.667754 0.332246 0.135963 1.0000\n U U4 1.0 0.332246 0.667754 0.8640370000000004 1.0000\n U U5 1.0 0.667754 0.332246 0.36403700000000017 1.0000\n U U6 1.0 0.332246 0.667754 0.635963 1.0000\n Al Al1 1.0 0.906679 0.093321 0.4629390000000001 1.0000\n Al Al2 1.0 0.09332099999999992 0.906679 0.537061 1.0000\n Al Al3 1.0 0.906679 0.093321 0.037061 1.0000\n Al Al4 1.0 0.09332099999999992 0.906679 0.9629390000000003 1.0000\n Al Al5 1.0 0.27585200000000015 0.724148 0.194073 1.0000\n Al Al6 1.0 0.724148 0.275852 0.805927 1.0000\n Al Al7 1.0 0.27585200000000015 0.724148 0.305927 1.0000\n Al Al8 1.0 0.724148 0.275852 0.6940730000000002 1.0000\n Al Al9 1.0 0.921708 0.078292 0.799134 1.0000\n Al Al10 1.0 0.07829199999999999 0.921708 0.20086600000000007 1.0000\n Al Al11 1.0 0.921708 0.078292 0.7008660000000002 1.0000\n Al Al12 1.0 0.07829199999999999 0.921708 0.29913400000000007 1.0000\n Al Al13 1.0 0.708279 0.291721 0.910832 1.0000\n Al Al14 1.0 0.29172099999999995 0.7082789999999998 0.089168 1.0000\n Al Al15 1.0 0.708279 0.291721 0.589168 1.0000\n Al Al16 1.0 0.29172099999999995 0.7082789999999998 0.410832 1.0000\n Al Al17 1.0 0.7356589999999998 0.2643409999999998 0.02935200000000001 1.0000\n Al Al18 1.0 0.264341 0.735659 0.970648 1.0000\n Al Al19 1.0 0.7356589999999998 0.2643409999999998 0.47064800000000007 1.0000\n Al Al20 1.0 0.264341 0.735659 0.529352 1.0000\n Al Al21 1.0 0.963321 0.036679 0.8983810000000002 1.0000\n Al Al22 1.0 0.03667899999999969 0.9633209999999996 0.10161900000000001 1.0000\n Al Al23 1.0 0.963321 0.036679 0.601619 1.0000\n Al Al24 1.0 0.03667899999999969 0.9633209999999996 0.398381 1.0000\n Al Al25 1.0 0.8683759999999999 0.1316239999999999 0.3635220000000001 1.0000\n Al Al26 1.0 0.131624 0.868376 0.6364780000000001 1.0000\n Al Al27 1.0 0.8683759999999999 0.1316239999999999 0.136478 1.0000\n Al Al28 1.0 0.131624 0.868376 0.863522 1.0000\n Al Al29 1.0 0.4321329999999998 0.567867 0.969235 1.0000\n Al Al30 1.0 0.567867 0.432133 0.030765000000000008 1.0000\n Al Al31 1.0 0.4321329999999998 0.567867 0.530765 1.0000\n Al Al32 1.0 0.567867 0.432133 0.4692350000000001 1.0000\n Al Al33 1.0 0.463189 0.536811 0.17400700000000005 1.0000\n Al Al34 1.0 0.536811 0.463189 0.825993 1.0000\n Al Al35 1.0 0.463189 0.536811 0.3259930000000001 1.0000\n Al Al36 1.0 0.536811 0.463189 0.6740070000000002 1.0000\n Al Al37 1.0 0.694646 0.305354 0.25 1.0000\n Al Al38 1.0 0.30535399999999985 0.694646 0.7500000000000001 1.0000\n Ni Ni1 1.0 0.5441599999999998 0.45584 0.25 1.0000\n Ni Ni2 1.0 0.45584 0.54416 0.7500000000000001 1.0000\n Ni Ni3 1.0 0.8404990000000001 0.159501 0.957111 1.0000\n Ni Ni4 1.0 0.15950099999999975 0.8404989999999997 0.042889 1.0000\n Ni Ni5 1.0 0.8404990000000001 0.159501 0.542889 1.0000\n Ni Ni6 1.0 0.15950099999999975 0.8404989999999997 0.45711100000000016 1.0000\n Ni Ni7 1.0 0.5531 0.44689999999999985 0.9160180000000002 1.0000\n Ni Ni8 1.0 0.44689999999999974 0.5530999999999997 0.083982 1.0000\n Ni Ni9 1.0 0.5531 0.44689999999999985 0.5839820000000001 1.0000\n Ni Ni10 1.0 0.44689999999999974 0.5530999999999997 0.416018 1.0000\n", "output": "data_image0\n_chemical_formula_structural U6Al38Ni10Cf\n_chemical_formula_sum \"U6 Al38 Ni10 Cf1\"\n_cell_length_a 8.18645193\n_cell_length_b 8.18645193\n_cell_length_c 26.861989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.21855284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.883932 0.11606799999999996 0.25 1.0000\n U U2 1.0 0.11606799999999964 0.8839319999999997 0.7500000000000001 1.0000\n U U3 1.0 0.667754 0.332246 0.135963 1.0000\n U U4 1.0 0.332246 0.667754 0.8640370000000004 1.0000\n U U5 1.0 0.667754 0.332246 0.36403700000000017 1.0000\n U U6 1.0 0.332246 0.667754 0.635963 1.0000\n Al Al1 1.0 0.906679 0.093321 0.4629390000000001 1.0000\n Al Al2 1.0 0.09332099999999992 0.906679 0.537061 1.0000\n Al Al3 1.0 0.906679 0.093321 0.037061 1.0000\n Al Al4 1.0 0.09332099999999992 0.906679 0.9629390000000003 1.0000\n Al Al5 1.0 0.27585200000000015 0.724148 0.194073 1.0000\n Al Al6 1.0 0.724148 0.275852 0.805927 1.0000\n Al Al7 1.0 0.27585200000000015 0.724148 0.305927 1.0000\n Al Al8 1.0 0.724148 0.275852 0.6940730000000002 1.0000\n Al Al9 1.0 0.921708 0.078292 0.799134 1.0000\n Al Al10 1.0 0.07829199999999999 0.921708 0.20086600000000007 1.0000\n Al Al11 1.0 0.921708 0.078292 0.7008660000000002 1.0000\n Al Al12 1.0 0.07829199999999999 0.921708 0.29913400000000007 1.0000\n Al Al13 1.0 0.708279 0.291721 0.910832 1.0000\n Al Al14 1.0 0.29172099999999995 0.7082789999999998 0.089168 1.0000\n Al Al15 1.0 0.708279 0.291721 0.589168 1.0000\n Al Al16 1.0 0.29172099999999995 0.7082789999999998 0.410832 1.0000\n Al Al17 1.0 0.7356589999999998 0.2643409999999998 0.02935200000000001 1.0000\n Al Al18 1.0 0.264341 0.735659 0.970648 1.0000\n Al Al19 1.0 0.7356589999999998 0.2643409999999998 0.47064800000000007 1.0000\n Al Al20 1.0 0.264341 0.735659 0.529352 1.0000\n Al Al21 1.0 0.963321 0.036679 0.8983810000000002 1.0000\n Al Al22 1.0 0.03667899999999969 0.9633209999999996 0.10161900000000001 1.0000\n Al Al23 1.0 0.963321 0.036679 0.601619 1.0000\n Al Al24 1.0 0.03667899999999969 0.9633209999999996 0.398381 1.0000\n Al Al25 1.0 0.8683759999999999 0.1316239999999999 0.3635220000000001 1.0000\n Al Al26 1.0 0.131624 0.868376 0.6364780000000001 1.0000\n Al Al27 1.0 0.8683759999999999 0.1316239999999999 0.136478 1.0000\n Al Al28 1.0 0.131624 0.868376 0.863522 1.0000\n Al Al29 1.0 0.4321329999999998 0.567867 0.969235 1.0000\n Al Al30 1.0 0.567867 0.432133 0.030765000000000008 1.0000\n Al Al31 1.0 0.4321329999999998 0.567867 0.530765 1.0000\n Al Al32 1.0 0.567867 0.432133 0.4692350000000001 1.0000\n Al Al33 1.0 0.463189 0.536811 0.17400700000000005 1.0000\n Al Al34 1.0 0.536811 0.463189 0.825993 1.0000\n Al Al35 1.0 0.463189 0.536811 0.3259930000000001 1.0000\n Al Al36 1.0 0.536811 0.463189 0.6740070000000002 1.0000\n Al Al37 1.0 0.694646 0.305354 0.25 1.0000\n Al Al38 1.0 0.30535399999999985 0.694646 0.7500000000000001 1.0000\n Ni Ni1 1.0 0.5441599999999998 0.45584 0.25 1.0000\n Ni Ni2 1.0 0.45584 0.54416 0.7500000000000001 1.0000\n Ni Ni3 1.0 0.8404990000000001 0.159501 0.957111 1.0000\n Ni Ni4 1.0 0.15950099999999975 0.8404989999999997 0.042889 1.0000\n Ni Ni5 1.0 0.8404990000000001 0.159501 0.542889 1.0000\n Ni Ni6 1.0 0.15950099999999975 0.8404989999999997 0.45711100000000016 1.0000\n Ni Ni7 1.0 0.5531 0.44689999999999985 0.9160180000000002 1.0000\n Ni Ni8 1.0 0.44689999999999974 0.5530999999999997 0.083982 1.0000\n Ni Ni9 1.0 0.5531 0.44689999999999985 0.5839820000000001 1.0000\n Ni Ni10 1.0 0.44689999999999974 0.5530999999999997 0.416018 1.0000\n Cf Cf1 1.0 0.4380537039999999 0.5619462959999999 0.41418636000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5a1e250-c9e3-45b3-a542-92226a0dc081", "mp_id": "mp-28263", "action_prompt": "Insert a Rb atom in the line between atoms at indices 8 and 1, and the inserted atom must be 2.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4H12O8\n_chemical_formula_sum \"K4 H12 O8\"\n_cell_length_a 5.69184007\n_cell_length_b 5.7809945\n_cell_length_c 7.87531014\n_cell_angle_alpha 70.21423391\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75509477 0.69959915 0.57661219 1.0000\n K K2 1.0 0.25509477 0.30040084999999994 0.92338781 1.0000\n K K3 1.0 0.24490522999999995 0.30040085 0.42338781 1.0000\n K K4 1.0 0.74490523 0.69959915 0.07661219 1.0000\n H H1 1.0 0.9754613299999999 0.9865465000000001 0.75323366 1.0000\n H H2 1.0 0.47546133 0.013453500000000056 0.7467663399999999 1.0000\n H H3 1.0 0.02453867 0.013453499999999998 0.24676634 1.0000\n H H4 1.0 0.52453867 0.9865465000000001 0.25323366 1.0000\n H H5 1.0 0.7106291299999999 0.22924794000000007 0.8460844 1.0000\n H H6 1.0 0.21062913 0.7707520600000001 0.6539156 1.0000\n H H7 1.0 0.28937086999999995 0.7707520600000001 0.1539156 1.0000\n H H8 1.0 0.78937087 0.22924794000000007 0.3460844 1.0000\n H H9 1.0 0.70309158 0.2290378400000001 0.5414718999999999 1.0000\n H H10 1.0 0.7969084199999998 0.22903784 0.0414719 1.0000\n H H11 1.0 0.29690842 0.77096216 0.4585281 1.0000\n H H12 1.0 0.20309158 0.77096216 0.9585281 1.0000\n O O1 1.0 0.24385862999999997 0.65688399 0.08516912 1.0000\n O O2 1.0 0.14156634999999998 0.9445029600000001 0.76259851 1.0000\n O O3 1.0 0.35843364999999994 0.9445029600000001 0.26259851 1.0000\n O O4 1.0 0.85843365 0.05549704000000003 0.2374014899999999 1.0000\n O O5 1.0 0.7561413699999999 0.3431160100000001 0.91483088 1.0000\n O O6 1.0 0.25614137 0.65688399 0.58516912 1.0000\n O O7 1.0 0.74385863 0.3431160100000002 0.41483087999999985 1.0000\n O O8 1.0 0.64156635 0.05549704000000015 0.7374014899999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4H12O8Rb\n_chemical_formula_sum \"K4 H12 O8 Rb1\"\n_cell_length_a 5.69184007\n_cell_length_b 5.7809945\n_cell_length_c 7.87531014\n_cell_angle_alpha 70.21423391\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75509477 0.69959915 0.57661219 1.0000\n K K2 1.0 0.25509477 0.30040084999999994 0.92338781 1.0000\n K K3 1.0 0.24490522999999995 0.30040085 0.42338781 1.0000\n K K4 1.0 0.74490523 0.69959915 0.07661219 1.0000\n H H1 1.0 0.9754613299999999 0.9865465000000001 0.75323366 1.0000\n H H2 1.0 0.47546133 0.013453500000000056 0.7467663399999999 1.0000\n H H3 1.0 0.02453867 0.013453499999999998 0.24676634 1.0000\n H H4 1.0 0.52453867 0.9865465000000001 0.25323366 1.0000\n H H5 1.0 0.7106291299999999 0.22924794000000007 0.8460844 1.0000\n H H6 1.0 0.21062913 0.7707520600000001 0.6539156 1.0000\n H H7 1.0 0.28937086999999995 0.7707520600000001 0.1539156 1.0000\n H H8 1.0 0.78937087 0.22924794000000007 0.3460844 1.0000\n H H9 1.0 0.70309158 0.2290378400000001 0.5414718999999999 1.0000\n H H10 1.0 0.7969084199999998 0.22903784 0.0414719 1.0000\n H H11 1.0 0.29690842 0.77096216 0.4585281 1.0000\n H H12 1.0 0.20309158 0.77096216 0.9585281 1.0000\n O O1 1.0 0.24385862999999997 0.65688399 0.08516912 1.0000\n O O2 1.0 0.14156634999999998 0.9445029600000001 0.76259851 1.0000\n O O3 1.0 0.35843364999999994 0.9445029600000001 0.26259851 1.0000\n O O4 1.0 0.85843365 0.05549704000000003 0.2374014899999999 1.0000\n O O5 1.0 0.7561413699999999 0.3431160100000001 0.91483088 1.0000\n O O6 1.0 0.25614137 0.65688399 0.58516912 1.0000\n O O7 1.0 0.74385863 0.3431160100000002 0.41483087999999985 1.0000\n O O8 1.0 0.64156635 0.05549704000000015 0.7374014899999997 1.0000\n Rb Rb1 1.0 0.31704744296000004 0.29072405424 0.91287454624 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab93d806-92a8-47a4-8cb1-1ef281599371", "mp_id": "mp-1224446", "action_prompt": "Insert a Nh atom in the line between atoms at indices 5 and 2, and the inserted atom must be 2.60 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf3TaFe8\n_chemical_formula_sum \"Hf3 Ta1 Fe8\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf3TaFe8Nh\n_chemical_formula_sum \"Hf3 Ta1 Fe8 Nh1\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n Nh Nh1 1.0 0.8926664732599999 0.7853322678599999 0.30134633994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "195a33e3-6b0c-4d35-88c8-c6d872ba3a8d", "mp_id": "mp-766284", "action_prompt": "Insert a Mc atom in the line between atoms at indices 54 and 25, and the inserted atom must be 5.58 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr16Ru12O48\n_chemical_formula_sum \"Sr16 Ru12 O48\"\n_cell_length_a 5.576479\n_cell_length_b 9.793504\n_cell_length_c 18.332635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.08492099999999997 0.748412 1.0000\n Sr Sr2 1.0 0.75 0.7492059999999999 0.493004 1.0000\n Sr Sr3 1.0 0.75 0.750794 0.993004 1.0000\n Sr Sr4 1.0 0.75 0.09858899999999998 0.13750900000000002 1.0000\n Sr Sr5 1.0 0.75 0.415079 0.248412 1.0000\n Sr Sr6 1.0 0.75 0.065282 0.365308 1.0000\n Sr Sr7 1.0 0.75 0.401411 0.637509 1.0000\n Sr Sr8 1.0 0.75 0.434718 0.865308 1.0000\n Sr Sr9 1.0 0.25 0.584921 0.7515880000000001 1.0000\n Sr Sr10 1.0 0.25 0.250794 0.506996 1.0000\n Sr Sr11 1.0 0.25 0.915079 0.251588 1.0000\n Sr Sr12 1.0 0.25 0.249206 0.006996 1.0000\n Sr Sr13 1.0 0.25 0.565282 0.134692 1.0000\n Sr Sr14 1.0 0.25 0.598589 0.36249100000000006 1.0000\n Sr Sr15 1.0 0.25 0.9347179999999998 0.634692 1.0000\n Sr Sr16 1.0 0.25 0.9014109999999999 0.862491 1.0000\n Ru Ru1 1.0 0.75 0.08502899999999998 0.562832 1.0000\n Ru Ru2 1.0 0.75 0.08283399999999999 0.937184 1.0000\n Ru Ru3 1.0 0.75 0.7493349999999998 0.692908 1.0000\n Ru Ru4 1.0 0.75 0.750665 0.192908 1.0000\n Ru Ru5 1.0 0.75 0.414971 0.062832 1.0000\n Ru Ru6 1.0 0.75 0.417166 0.437184 1.0000\n Ru Ru7 1.0 0.25 0.582834 0.562816 1.0000\n Ru Ru8 1.0 0.25 0.5850289999999999 0.937168 1.0000\n Ru Ru9 1.0 0.25 0.9171659999999998 0.062816 1.0000\n Ru Ru10 1.0 0.25 0.914971 0.43716800000000006 1.0000\n Ru Ru11 1.0 0.25 0.250665 0.307092 1.0000\n Ru Ru12 1.0 0.25 0.24933499999999997 0.807092 1.0000\n O O1 1.0 0.75 0.581601 0.741619 1.0000\n O O2 1.0 0.75 0.916173 0.624015 1.0000\n O O3 1.0 0.75 0.927618 0.878057 1.0000\n O O4 1.0 0.75 0.24853599999999998 0.502625 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.9918099999999997 0.158747 0.621922 1.0000\n O O8 1.0 0.9918099999999997 0.341253 0.121922 1.0000\n O O9 1.0 3.5e-05 0.8294 0.744063 1.0000\n O O10 1.0 3.5e-05 0.6706 0.244063 1.0000\n O O11 1.0 0.00819 0.8412529999999998 0.37807800000000014 1.0000\n O O12 1.0 0.00819 0.658747 0.8780780000000001 1.0000\n O O13 1.0 0.99843 0.168677 0.8784710000000001 1.0000\n O O14 1.0 0.99843 0.331323 0.378471 1.0000\n O O15 1.0 0.999965 0.3294 0.755937 1.0000\n O O16 1.0 0.999965 0.1706 0.255937 1.0000\n O O17 1.0 0.00157 0.831323 0.12152900000000001 1.0000\n O O18 1.0 0.00157 0.668677 0.621529 1.0000\n O O19 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.25 0.7485359999999998 0.997375 1.0000\n O O22 1.0 0.25 0.083827 0.375985 1.0000\n O O23 1.0 0.25 0.07238199999999999 0.121943 1.0000\n O O24 1.0 0.25 0.4183989999999999 0.258381 1.0000\n O O25 1.0 0.25 0.081601 0.758381 1.0000\n O O26 1.0 0.25 0.42761799999999994 0.621943 1.0000\n O O27 1.0 0.25 0.416173 0.875985 1.0000\n O O28 1.0 0.25 0.751464 0.49737500000000007 1.0000\n O O29 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O31 1.0 0.49843 0.668677 0.621529 1.0000\n O O32 1.0 0.49843 0.831323 0.12152900000000001 1.0000\n O O33 1.0 0.500035 0.3294 0.755937 1.0000\n O O34 1.0 0.500035 0.1706 0.255937 1.0000\n O O35 1.0 0.5015699999999998 0.168677 0.8784710000000001 1.0000\n O O36 1.0 0.5015699999999998 0.331323 0.378471 1.0000\n O O37 1.0 0.49181 0.658747 0.8780780000000001 1.0000\n O O38 1.0 0.49181 0.8412529999999998 0.37807800000000014 1.0000\n O O39 1.0 0.49996499999999994 0.8294 0.744063 1.0000\n O O40 1.0 0.49996499999999994 0.6706 0.244063 1.0000\n O O41 1.0 0.50819 0.158747 0.621922 1.0000\n O O42 1.0 0.50819 0.341253 0.121922 1.0000\n O O43 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O44 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O45 1.0 0.75 0.251464 0.0026250000000000006 1.0000\n O O46 1.0 0.75 0.572382 0.378057 1.0000\n O O47 1.0 0.75 0.583827 0.12401500000000001 1.0000\n O O48 1.0 0.75 0.9183989999999999 0.241619 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr16Ru12O48Mc\n_chemical_formula_sum \"Sr16 Ru12 O48 Mc1\"\n_cell_length_a 5.576479\n_cell_length_b 9.793504\n_cell_length_c 18.332635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.08492099999999997 0.748412 1.0000\n Sr Sr2 1.0 0.75 0.7492059999999999 0.493004 1.0000\n Sr Sr3 1.0 0.75 0.750794 0.993004 1.0000\n Sr Sr4 1.0 0.75 0.09858899999999998 0.13750900000000002 1.0000\n Sr Sr5 1.0 0.75 0.415079 0.248412 1.0000\n Sr Sr6 1.0 0.75 0.065282 0.365308 1.0000\n Sr Sr7 1.0 0.75 0.401411 0.637509 1.0000\n Sr Sr8 1.0 0.75 0.434718 0.865308 1.0000\n Sr Sr9 1.0 0.25 0.584921 0.7515880000000001 1.0000\n Sr Sr10 1.0 0.25 0.250794 0.506996 1.0000\n Sr Sr11 1.0 0.25 0.915079 0.251588 1.0000\n Sr Sr12 1.0 0.25 0.249206 0.006996 1.0000\n Sr Sr13 1.0 0.25 0.565282 0.134692 1.0000\n Sr Sr14 1.0 0.25 0.598589 0.36249100000000006 1.0000\n Sr Sr15 1.0 0.25 0.9347179999999998 0.634692 1.0000\n Sr Sr16 1.0 0.25 0.9014109999999999 0.862491 1.0000\n Ru Ru1 1.0 0.75 0.08502899999999998 0.562832 1.0000\n Ru Ru2 1.0 0.75 0.08283399999999999 0.937184 1.0000\n Ru Ru3 1.0 0.75 0.7493349999999998 0.692908 1.0000\n Ru Ru4 1.0 0.75 0.750665 0.192908 1.0000\n Ru Ru5 1.0 0.75 0.414971 0.062832 1.0000\n Ru Ru6 1.0 0.75 0.417166 0.437184 1.0000\n Ru Ru7 1.0 0.25 0.582834 0.562816 1.0000\n Ru Ru8 1.0 0.25 0.5850289999999999 0.937168 1.0000\n Ru Ru9 1.0 0.25 0.9171659999999998 0.062816 1.0000\n Ru Ru10 1.0 0.25 0.914971 0.43716800000000006 1.0000\n Ru Ru11 1.0 0.25 0.250665 0.307092 1.0000\n Ru Ru12 1.0 0.25 0.24933499999999997 0.807092 1.0000\n O O1 1.0 0.75 0.581601 0.741619 1.0000\n O O2 1.0 0.75 0.916173 0.624015 1.0000\n O O3 1.0 0.75 0.927618 0.878057 1.0000\n O O4 1.0 0.75 0.24853599999999998 0.502625 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.9918099999999997 0.158747 0.621922 1.0000\n O O8 1.0 0.9918099999999997 0.341253 0.121922 1.0000\n O O9 1.0 3.5e-05 0.8294 0.744063 1.0000\n O O10 1.0 3.5e-05 0.6706 0.244063 1.0000\n O O11 1.0 0.00819 0.8412529999999998 0.37807800000000014 1.0000\n O O12 1.0 0.00819 0.658747 0.8780780000000001 1.0000\n O O13 1.0 0.99843 0.168677 0.8784710000000001 1.0000\n O O14 1.0 0.99843 0.331323 0.378471 1.0000\n O O15 1.0 0.999965 0.3294 0.755937 1.0000\n O O16 1.0 0.999965 0.1706 0.255937 1.0000\n O O17 1.0 0.00157 0.831323 0.12152900000000001 1.0000\n O O18 1.0 0.00157 0.668677 0.621529 1.0000\n O O19 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.25 0.7485359999999998 0.997375 1.0000\n O O22 1.0 0.25 0.083827 0.375985 1.0000\n O O23 1.0 0.25 0.07238199999999999 0.121943 1.0000\n O O24 1.0 0.25 0.4183989999999999 0.258381 1.0000\n O O25 1.0 0.25 0.081601 0.758381 1.0000\n O O26 1.0 0.25 0.42761799999999994 0.621943 1.0000\n O O27 1.0 0.25 0.416173 0.875985 1.0000\n O O28 1.0 0.25 0.751464 0.49737500000000007 1.0000\n O O29 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O31 1.0 0.49843 0.668677 0.621529 1.0000\n O O32 1.0 0.49843 0.831323 0.12152900000000001 1.0000\n O O33 1.0 0.500035 0.3294 0.755937 1.0000\n O O34 1.0 0.500035 0.1706 0.255937 1.0000\n O O35 1.0 0.5015699999999998 0.168677 0.8784710000000001 1.0000\n O O36 1.0 0.5015699999999998 0.331323 0.378471 1.0000\n O O37 1.0 0.49181 0.658747 0.8780780000000001 1.0000\n O O38 1.0 0.49181 0.8412529999999998 0.37807800000000014 1.0000\n O O39 1.0 0.49996499999999994 0.8294 0.744063 1.0000\n O O40 1.0 0.49996499999999994 0.6706 0.244063 1.0000\n O O41 1.0 0.50819 0.158747 0.621922 1.0000\n O O42 1.0 0.50819 0.341253 0.121922 1.0000\n O O43 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O44 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O45 1.0 0.75 0.251464 0.0026250000000000006 1.0000\n O O46 1.0 0.75 0.572382 0.378057 1.0000\n O O47 1.0 0.75 0.583827 0.12401500000000001 1.0000\n O O48 1.0 0.75 0.9183989999999999 0.241619 1.0000\n Mc Mc1 1.0 0.25 0.711960214 0.6157665190000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5cf2ad2c-6803-45c9-a051-b46440aa0114", "mp_id": "mp-1205906", "action_prompt": "Insert a Re atom in the line between atoms at indices 7 and 16, and the inserted atom must be 2.55 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Mn2I2O12\n_chemical_formula_sum \"K2 Mn2 I2 O12\"\n_cell_length_a 5.12804591\n_cell_length_b 5.12804591\n_cell_length_c 12.256575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.25 1.0000\n K K2 1.0 0.666667 0.333333 0.7500000000000002 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.0 1.0000\n I I1 1.0 0.0 0.0 0.0 1.0000\n I I2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.04615699999999999 0.328781 0.41177100000000005 1.0000\n O O2 1.0 0.04615699999999999 0.328781 0.9117710000000002 1.0000\n O O3 1.0 0.28262399999999993 0.9538430000000001 0.41177100000000005 1.0000\n O O4 1.0 0.28262399999999993 0.9538430000000001 0.9117710000000002 1.0000\n O O5 1.0 0.282624 0.328781 0.088229 1.0000\n O O6 1.0 0.282624 0.328781 0.588229 1.0000\n O O7 1.0 0.671219 0.717376 0.41177100000000005 1.0000\n O O8 1.0 0.671219 0.717376 0.9117710000000002 1.0000\n O O9 1.0 0.6712189999999999 0.9538430000000001 0.088229 1.0000\n O O10 1.0 0.6712189999999999 0.9538430000000001 0.588229 1.0000\n O O11 1.0 0.04615700000000001 0.717376 0.088229 1.0000\n O O12 1.0 0.04615700000000001 0.717376 0.588229 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Mn2I2O12Re\n_chemical_formula_sum \"K2 Mn2 I2 O12 Re1\"\n_cell_length_a 5.12804591\n_cell_length_b 5.12804591\n_cell_length_c 12.256575\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.666667 0.333333 0.25 1.0000\n K K2 1.0 0.666667 0.333333 0.7500000000000002 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.0 1.0000\n I I1 1.0 0.0 0.0 0.0 1.0000\n I I2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.04615699999999999 0.328781 0.41177100000000005 1.0000\n O O2 1.0 0.04615699999999999 0.328781 0.9117710000000002 1.0000\n O O3 1.0 0.28262399999999993 0.9538430000000001 0.41177100000000005 1.0000\n O O4 1.0 0.28262399999999993 0.9538430000000001 0.9117710000000002 1.0000\n O O5 1.0 0.282624 0.328781 0.088229 1.0000\n O O6 1.0 0.282624 0.328781 0.588229 1.0000\n O O7 1.0 0.671219 0.717376 0.41177100000000005 1.0000\n O O8 1.0 0.671219 0.717376 0.9117710000000002 1.0000\n O O9 1.0 0.6712189999999999 0.9538430000000001 0.088229 1.0000\n O O10 1.0 0.6712189999999999 0.9538430000000001 0.588229 1.0000\n O O11 1.0 0.04615700000000001 0.717376 0.088229 1.0000\n O O12 1.0 0.04615700000000001 0.717376 0.588229 1.0000\n Re Re1 1.0 0.04615700000000001 0.42515256 0.7075325840000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d3553ab-4e7e-4dab-8987-6553e7e14441", "mp_id": "mp-1043615", "action_prompt": "Insert a Co atom in the line between atoms at indices 32 and 16, and the inserted atom must be 1.17 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Zn2P8O28\n_chemical_formula_sum \"Mn6 Zn2 P8 O28\"\n_cell_length_a 7.541915\n_cell_length_b 7.529579\n_cell_length_c 9.902182270000003\n_cell_angle_alpha 66.5660246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.120964 0.8083519999999998 0.5248120000000001 1.0000\n Mn Mn2 1.0 0.620964 0.19164799999999996 0.975188 1.0000\n Mn Mn3 1.0 0.879036 0.19164799999999996 0.47518800000000005 1.0000\n Mn Mn4 1.0 0.3790359999999998 0.808352 0.024812 1.0000\n Mn Mn5 1.0 0.0 0.0 0.0 1.0000\n Mn Mn6 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.911358 0.408081 0.701636 1.0000\n P P2 1.0 0.41135799999999983 0.5919189999999999 0.7983640000000001 1.0000\n P P3 1.0 0.088642 0.591919 0.2983640000000001 1.0000\n P P4 1.0 0.588642 0.40808099999999997 0.20163600000000007 1.0000\n P P5 1.0 0.21088 0.148869 0.682701 1.0000\n P P6 1.0 0.71088 0.851131 0.8172990000000001 1.0000\n P P7 1.0 0.7891199999999999 0.851131 0.3172990000000001 1.0000\n P P8 1.0 0.28912 0.148869 0.18270100000000006 1.0000\n O O1 1.0 0.38634399999999985 0.22285399999999986 0.5987510000000003 1.0000\n O O2 1.0 0.8863439999999997 0.777146 0.9012490000000001 1.0000\n O O3 1.0 0.6136559999999996 0.777146 0.401249 1.0000\n O O4 1.0 0.11365599999999998 0.222854 0.098751 1.0000\n O O5 1.0 0.378067 0.723905 0.633436 1.0000\n O O6 1.0 0.878067 0.2760949999999999 0.866564 1.0000\n O O7 1.0 0.6219329999999998 0.276095 0.366564 1.0000\n O O8 1.0 0.121933 0.723905 0.13343600000000003 1.0000\n O O9 1.0 0.7730029999999997 0.376881 0.599587 1.0000\n O O10 1.0 0.2730029999999999 0.623119 0.9004130000000001 1.0000\n O O11 1.0 0.22699699999999992 0.623119 0.400413 1.0000\n O O12 1.0 0.7269969999999997 0.3768810000000001 0.099587 1.0000\n O O13 1.0 0.100967 0.34138699999999983 0.6600410000000001 1.0000\n O O14 1.0 0.6009669999999998 0.6586130000000001 0.839959 1.0000\n O O15 1.0 0.8990329999999996 0.658613 0.339959 1.0000\n O O16 1.0 0.399033 0.341387 0.160041 1.0000\n O O17 1.0 0.551291 0.6129639999999998 0.184459 1.0000\n O O18 1.0 0.051291 0.387036 0.3155410000000002 1.0000\n O O19 1.0 0.448709 0.387036 0.815541 1.0000\n O O20 1.0 0.948709 0.612964 0.6844590000000002 1.0000\n O O21 1.0 0.778685 0.965947 0.15057 1.0000\n O O22 1.0 0.278685 0.034053 0.34943 1.0000\n O O23 1.0 0.221315 0.03405299999999997 0.84943 1.0000\n O O24 1.0 0.721315 0.9659469999999999 0.6505700000000001 1.0000\n O O25 1.0 0.396943 0.040102000000000006 0.108172 1.0000\n O O26 1.0 0.8969429999999997 0.9598980000000001 0.391828 1.0000\n O O27 1.0 0.603057 0.959898 0.8918280000000001 1.0000\n O O28 1.0 0.103057 0.04010200000000001 0.608172 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Zn2P8O28Co\n_chemical_formula_sum \"Mn6 Zn2 P8 O28 Co1\"\n_cell_length_a 7.541915\n_cell_length_b 7.529579\n_cell_length_c 9.902182270000003\n_cell_angle_alpha 66.5660246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.120964 0.8083519999999998 0.5248120000000001 1.0000\n Mn Mn2 1.0 0.620964 0.19164799999999996 0.975188 1.0000\n Mn Mn3 1.0 0.879036 0.19164799999999996 0.47518800000000005 1.0000\n Mn Mn4 1.0 0.3790359999999998 0.808352 0.024812 1.0000\n Mn Mn5 1.0 0.0 0.0 0.0 1.0000\n Mn Mn6 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.911358 0.408081 0.701636 1.0000\n P P2 1.0 0.41135799999999983 0.5919189999999999 0.7983640000000001 1.0000\n P P3 1.0 0.088642 0.591919 0.2983640000000001 1.0000\n P P4 1.0 0.588642 0.40808099999999997 0.20163600000000007 1.0000\n P P5 1.0 0.21088 0.148869 0.682701 1.0000\n P P6 1.0 0.71088 0.851131 0.8172990000000001 1.0000\n P P7 1.0 0.7891199999999999 0.851131 0.3172990000000001 1.0000\n P P8 1.0 0.28912 0.148869 0.18270100000000006 1.0000\n O O1 1.0 0.38634399999999985 0.22285399999999986 0.5987510000000003 1.0000\n O O2 1.0 0.8863439999999997 0.777146 0.9012490000000001 1.0000\n O O3 1.0 0.6136559999999996 0.777146 0.401249 1.0000\n O O4 1.0 0.11365599999999998 0.222854 0.098751 1.0000\n O O5 1.0 0.378067 0.723905 0.633436 1.0000\n O O6 1.0 0.878067 0.2760949999999999 0.866564 1.0000\n O O7 1.0 0.6219329999999998 0.276095 0.366564 1.0000\n O O8 1.0 0.121933 0.723905 0.13343600000000003 1.0000\n O O9 1.0 0.7730029999999997 0.376881 0.599587 1.0000\n O O10 1.0 0.2730029999999999 0.623119 0.9004130000000001 1.0000\n O O11 1.0 0.22699699999999992 0.623119 0.400413 1.0000\n O O12 1.0 0.7269969999999997 0.3768810000000001 0.099587 1.0000\n O O13 1.0 0.100967 0.34138699999999983 0.6600410000000001 1.0000\n O O14 1.0 0.6009669999999998 0.6586130000000001 0.839959 1.0000\n O O15 1.0 0.8990329999999996 0.658613 0.339959 1.0000\n O O16 1.0 0.399033 0.341387 0.160041 1.0000\n O O17 1.0 0.551291 0.6129639999999998 0.184459 1.0000\n O O18 1.0 0.051291 0.387036 0.3155410000000002 1.0000\n O O19 1.0 0.448709 0.387036 0.815541 1.0000\n O O20 1.0 0.948709 0.612964 0.6844590000000002 1.0000\n O O21 1.0 0.778685 0.965947 0.15057 1.0000\n O O22 1.0 0.278685 0.034053 0.34943 1.0000\n O O23 1.0 0.221315 0.03405299999999997 0.84943 1.0000\n O O24 1.0 0.721315 0.9659469999999999 0.6505700000000001 1.0000\n O O25 1.0 0.396943 0.040102000000000006 0.108172 1.0000\n O O26 1.0 0.8969429999999997 0.9598980000000001 0.391828 1.0000\n O O27 1.0 0.603057 0.959898 0.8918280000000001 1.0000\n O O28 1.0 0.103057 0.04010200000000001 0.608172 1.0000\n Co Co1 1.0 0.5051058399999999 0.5037331999999998 0.3004607600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e94a8bd3-6b9d-4563-bda9-bb7fa269789c", "mp_id": "mp-1233729", "action_prompt": "Insert a Sg atom in the line between atoms at indices 13 and 8, and the inserted atom must be 0.66 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgZn4Co6O16\n_chemical_formula_sum \"Mg1 Zn4 Co6 O16\"\n_cell_length_a 5.77630383\n_cell_length_b 5.89151648\n_cell_length_c 9.98240859\n_cell_angle_alpha 87.77596076\n_cell_angle_beta 91.08734965\n_cell_angle_gamma 119.54466654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6503239999999999 0.282124 0.971721 1.0000\n Zn Zn1 1.0 0.7090189999999997 0.397367 0.21871599999999997 1.0000\n Zn Zn2 1.0 0.30554499999999996 0.64892 0.508973 1.0000\n Zn Zn3 1.0 0.6562239999999999 0.308007 0.4517880000000001 1.0000\n Zn Zn4 1.0 0.3295159999999998 0.6440949999999999 0.917364 1.0000\n Co Co1 1.0 0.6884799999999999 0.8663659999999999 0.231448 1.0000\n Co Co2 1.0 0.818813 0.14183399999999996 0.730616 1.0000\n Co Co3 1.0 0.18419399999999997 0.353449 0.23042599999999996 1.0000\n Co Co4 1.0 0.824678 0.659789 0.730131 1.0000\n Co Co5 1.0 0.303745 0.145265 0.729206 1.0000\n Co Co6 1.0 0.19159300000000012 0.876931 0.220884 1.0000\n O O1 1.0 0.849602 0.195138 0.124054 1.0000\n O O2 1.0 0.6672059999999999 0.8386059999999999 0.635144 1.0000\n O O3 1.0 0.13514599999999993 0.30041699999999993 0.630558 1.0000\n O O4 1.0 0.8827099999999999 0.73309 0.12185699999999998 1.0000\n O O5 1.0 0.368447 0.209809 0.11703899999999999 1.0000\n O O6 1.0 0.11845300000000004 0.8011619999999999 0.631147 1.0000\n O O7 1.0 0.521097 0.47726199999999996 0.8433049999999999 1.0000\n O O8 1.0 0.018753999999999986 0.502849 0.357515 1.0000\n O O9 1.0 0.47925799999999996 0.9718899999999999 0.35324 1.0000\n O O10 1.0 0.502702 0.0027920000000000085 0.8384679999999999 1.0000\n O O11 1.0 0.03315799999999998 0.012406 0.325569 1.0000\n O O12 1.0 0.959548 0.959517 0.8305749999999998 1.0000\n O O13 1.0 0.343183 0.703038 0.12169499999999998 1.0000\n O O14 1.0 0.960287 0.45042499999999996 0.8406359999999999 1.0000\n O O15 1.0 0.5040109999999999 0.524381 0.351073 1.0000\n O O16 1.0 0.6609729999999997 0.32641 0.638138 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgZn4Co6O16Sg\n_chemical_formula_sum \"Mg1 Zn4 Co6 O16 Sg1\"\n_cell_length_a 5.77630383\n_cell_length_b 5.89151648\n_cell_length_c 9.98240859\n_cell_angle_alpha 87.77596076\n_cell_angle_beta 91.08734965\n_cell_angle_gamma 119.54466654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6503239999999999 0.282124 0.971721 1.0000\n Zn Zn1 1.0 0.7090189999999997 0.397367 0.21871599999999997 1.0000\n Zn Zn2 1.0 0.30554499999999996 0.64892 0.508973 1.0000\n Zn Zn3 1.0 0.6562239999999999 0.308007 0.4517880000000001 1.0000\n Zn Zn4 1.0 0.3295159999999998 0.6440949999999999 0.917364 1.0000\n Co Co1 1.0 0.6884799999999999 0.8663659999999999 0.231448 1.0000\n Co Co2 1.0 0.818813 0.14183399999999996 0.730616 1.0000\n Co Co3 1.0 0.18419399999999997 0.353449 0.23042599999999996 1.0000\n Co Co4 1.0 0.824678 0.659789 0.730131 1.0000\n Co Co5 1.0 0.303745 0.145265 0.729206 1.0000\n Co Co6 1.0 0.19159300000000012 0.876931 0.220884 1.0000\n O O1 1.0 0.849602 0.195138 0.124054 1.0000\n O O2 1.0 0.6672059999999999 0.8386059999999999 0.635144 1.0000\n O O3 1.0 0.13514599999999993 0.30041699999999993 0.630558 1.0000\n O O4 1.0 0.8827099999999999 0.73309 0.12185699999999998 1.0000\n O O5 1.0 0.368447 0.209809 0.11703899999999999 1.0000\n O O6 1.0 0.11845300000000004 0.8011619999999999 0.631147 1.0000\n O O7 1.0 0.521097 0.47726199999999996 0.8433049999999999 1.0000\n O O8 1.0 0.018753999999999986 0.502849 0.357515 1.0000\n O O9 1.0 0.47925799999999996 0.9718899999999999 0.35324 1.0000\n O O10 1.0 0.502702 0.0027920000000000085 0.8384679999999999 1.0000\n O O11 1.0 0.03315799999999998 0.012406 0.325569 1.0000\n O O12 1.0 0.959548 0.959517 0.8305749999999998 1.0000\n O O13 1.0 0.343183 0.703038 0.12169499999999998 1.0000\n O O14 1.0 0.960287 0.45042499999999996 0.8406359999999999 1.0000\n O O15 1.0 0.5040109999999999 0.524381 0.351073 1.0000\n O O16 1.0 0.6609729999999997 0.32641 0.638138 1.0000\n Sg Sg1 1.0 0.2606408239999999 0.3658227039999999 0.6486802859999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6735939f-a639-41f9-8abf-585c9cda4b26", "mp_id": "mp-26956", "action_prompt": "Insert a At atom in the line between atoms at indices 22 and 52, and the inserted atom must be 2.07 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P16O48\n_chemical_formula_sum \"V4 P16 O48\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P16O48At\n_chemical_formula_sum \"V4 P16 O48 At1\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n At At1 1.0 0.39786710000000003 0.2246688 0.20631312500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41707ccb-a2fe-4774-9453-27a521fc1812", "mp_id": "mp-627591", "action_prompt": "Insert a Rn atom in the line between atoms at indices 15 and 19, and the inserted atom must be 1.24 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8Si4S16\n_chemical_formula_sum \"Fe8 Si4 S16\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8Si4S16Rn\n_chemical_formula_sum \"Fe8 Si4 S16 Rn1\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n Rn Rn1 1.0 0.622548745 0.25 0.3402758350000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb258152-0090-466a-8b4b-8f64d0c0eca3", "mp_id": "mp-1190970", "action_prompt": "Insert a Rf atom in the line between atoms at indices 0 and 20, and the inserted atom must be 5.96 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Re2B14\n_chemical_formula_sum \"Dy6 Re2 B14\"\n_cell_length_a 8.09792605\n_cell_length_b 8.09792605\n_cell_length_c 9.363645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 154.74998492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8946179999999997 0.10538199999999998 0.440148 1.0000\n Dy Dy2 1.0 0.10538200000000002 0.894618 0.5598520000000001 1.0000\n Dy Dy3 1.0 0.8946179999999997 0.10538199999999998 0.05985200000000001 1.0000\n Dy Dy4 1.0 0.10538200000000002 0.894618 0.940148 1.0000\n Dy Dy5 1.0 0.24222799999999997 0.757772 0.25 1.0000\n Dy Dy6 1.0 0.757772 0.242228 0.7500000000000003 1.0000\n Re Re1 1.0 0.05316899999999975 0.9468309999999998 0.25 1.0000\n Re Re2 1.0 0.946831 0.053169 0.7500000000000003 1.0000\n B B1 1.0 0.726901 0.273099 0.4665830000000001 1.0000\n B B2 1.0 0.273099 0.726901 0.533417 1.0000\n B B3 1.0 0.726901 0.273099 0.033417 1.0000\n B B4 1.0 0.273099 0.726901 0.9665830000000002 1.0000\n B B5 1.0 0.6319559999999999 0.36804399999999987 0.150544 1.0000\n B B6 1.0 0.3680439999999998 0.631956 0.8494560000000002 1.0000\n B B7 1.0 0.6319559999999999 0.36804399999999987 0.3494560000000001 1.0000\n B B8 1.0 0.3680439999999998 0.631956 0.650544 1.0000\n B B9 1.0 0.520501 0.47949899999999995 0.09530800000000002 1.0000\n B B10 1.0 0.479499 0.520501 0.9046920000000002 1.0000\n B B11 1.0 0.520501 0.47949899999999995 0.40469200000000005 1.0000\n B B12 1.0 0.479499 0.520501 0.5953080000000002 1.0000\n B B13 1.0 0.457153 0.542847 0.25 1.0000\n B B14 1.0 0.5428469999999996 0.4571529999999998 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Re2B14Rf\n_chemical_formula_sum \"Dy6 Re2 B14 Rf1\"\n_cell_length_a 8.09792605\n_cell_length_b 8.09792605\n_cell_length_c 9.363645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 154.74998492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8946179999999997 0.10538199999999998 0.440148 1.0000\n Dy Dy2 1.0 0.10538200000000002 0.894618 0.5598520000000001 1.0000\n Dy Dy3 1.0 0.8946179999999997 0.10538199999999998 0.05985200000000001 1.0000\n Dy Dy4 1.0 0.10538200000000002 0.894618 0.940148 1.0000\n Dy Dy5 1.0 0.24222799999999997 0.757772 0.25 1.0000\n Dy Dy6 1.0 0.757772 0.242228 0.7500000000000003 1.0000\n Re Re1 1.0 0.05316899999999975 0.9468309999999998 0.25 1.0000\n Re Re2 1.0 0.946831 0.053169 0.7500000000000003 1.0000\n B B1 1.0 0.726901 0.273099 0.4665830000000001 1.0000\n B B2 1.0 0.273099 0.726901 0.533417 1.0000\n B B3 1.0 0.726901 0.273099 0.033417 1.0000\n B B4 1.0 0.273099 0.726901 0.9665830000000002 1.0000\n B B5 1.0 0.6319559999999999 0.36804399999999987 0.150544 1.0000\n B B6 1.0 0.3680439999999998 0.631956 0.8494560000000002 1.0000\n B B7 1.0 0.6319559999999999 0.36804399999999987 0.3494560000000001 1.0000\n B B8 1.0 0.3680439999999998 0.631956 0.650544 1.0000\n B B9 1.0 0.520501 0.47949899999999995 0.09530800000000002 1.0000\n B B10 1.0 0.479499 0.520501 0.9046920000000002 1.0000\n B B11 1.0 0.520501 0.47949899999999995 0.40469200000000005 1.0000\n B B12 1.0 0.479499 0.520501 0.5953080000000002 1.0000\n B B13 1.0 0.457153 0.542847 0.25 1.0000\n B B14 1.0 0.5428469999999996 0.4571529999999998 0.7500000000000003 1.0000\n Rf Rf1 1.0 0.529334725 0.47066527499999994 0.28137442 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "864165b6-200a-491f-9e07-d789cadd5912", "mp_id": "mp-2196", "action_prompt": "Insert a Md atom in the line between atoms at indices 7 and 12, and the inserted atom must be 5.36 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Sb12\n_chemical_formula_sum \"Ba6 Sb12\"\n_cell_length_a 4.4286625\n_cell_length_b 11.92156711\n_cell_length_c 12.693525489999999\n_cell_angle_alpha 101.41346017\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.05752971000000003 0.7672969700000001 1.0000\n Ba Ba2 1.0 0.75 0.94247029 0.23270303000000006 1.0000\n Ba Ba3 1.0 0.25 0.70973133 0.44345712 1.0000\n Ba Ba4 1.0 0.75 0.29026867 0.55654288 1.0000\n Ba Ba5 1.0 0.25 0.37465397000000006 0.08340660000000001 1.0000\n Ba Ba6 1.0 0.75 0.62534603 0.9165934 1.0000\n Sb Sb1 1.0 0.25 0.054569309999999996 0.45400266 1.0000\n Sb Sb2 1.0 0.75 0.94543069 0.54599734 1.0000\n Sb Sb3 1.0 0.25 0.06911272 0.05209193000000001 1.0000\n Sb Sb4 1.0 0.75 0.93088728 0.94790807 1.0000\n Sb Sb5 1.0 0.25 0.41287655 0.7709811 1.0000\n Sb Sb6 1.0 0.75 0.58712345 0.22901890000000003 1.0000\n Sb Sb7 1.0 0.75 0.25291306 0.26733225 1.0000\n Sb Sb8 1.0 0.25 0.7470869400000001 0.7326677500000001 1.0000\n Sb Sb9 1.0 0.75 0.60423327 0.63535034 1.0000\n Sb Sb10 1.0 0.25 0.39576673 0.36464966000000004 1.0000\n Sb Sb11 1.0 0.75 0.29649470999999994 0.85688758 1.0000\n Sb Sb12 1.0 0.25 0.70350529 0.14311242 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Sb12Md\n_chemical_formula_sum \"Ba6 Sb12 Md1\"\n_cell_length_a 4.4286625\n_cell_length_b 11.92156711\n_cell_length_c 12.693525489999999\n_cell_angle_alpha 101.41346017\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.05752971000000003 0.7672969700000001 1.0000\n Ba Ba2 1.0 0.75 0.94247029 0.23270303000000006 1.0000\n Ba Ba3 1.0 0.25 0.70973133 0.44345712 1.0000\n Ba Ba4 1.0 0.75 0.29026867 0.55654288 1.0000\n Ba Ba5 1.0 0.25 0.37465397000000006 0.08340660000000001 1.0000\n Ba Ba6 1.0 0.75 0.62534603 0.9165934 1.0000\n Sb Sb1 1.0 0.25 0.054569309999999996 0.45400266 1.0000\n Sb Sb2 1.0 0.75 0.94543069 0.54599734 1.0000\n Sb Sb3 1.0 0.25 0.06911272 0.05209193000000001 1.0000\n Sb Sb4 1.0 0.75 0.93088728 0.94790807 1.0000\n Sb Sb5 1.0 0.25 0.41287655 0.7709811 1.0000\n Sb Sb6 1.0 0.75 0.58712345 0.22901890000000003 1.0000\n Sb Sb7 1.0 0.75 0.25291306 0.26733225 1.0000\n Sb Sb8 1.0 0.25 0.7470869400000001 0.7326677500000001 1.0000\n Sb Sb9 1.0 0.75 0.60423327 0.63535034 1.0000\n Sb Sb10 1.0 0.25 0.39576673 0.36464966000000004 1.0000\n Sb Sb11 1.0 0.75 0.29649470999999994 0.85688758 1.0000\n Sb Sb12 1.0 0.25 0.70350529 0.14311242 1.0000\n Md Md1 1.0 0.75 0.49875681865 0.36625835695000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ccb3807-294f-4e1e-90b9-fff18e64ae0a", "mp_id": "mp-1247503", "action_prompt": "Insert a Nh atom in the line between atoms at indices 4 and 5, and the inserted atom must be 2.00 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Cu2N4\n_chemical_formula_sum \"Mn4 Cu2 N4\"\n_cell_length_a 2.852414\n_cell_length_b 2.850546\n_cell_length_c 12.150266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7500000000000001 0.742146 0.086285 1.0000\n Mn Mn2 1.0 0.7500000000000001 0.742146 0.413715 1.0000\n Mn Mn3 1.0 0.25 0.257854 0.9137149999999999 1.0000\n Mn Mn4 1.0 0.25 0.257854 0.586285 1.0000\n Cu Cu1 1.0 0.7500000000000001 0.781637 0.75 1.0000\n Cu Cu2 1.0 0.25 0.218363 0.25 1.0000\n N N1 1.0 0.7500000000000001 0.7583310000000001 0.588758 1.0000\n N N2 1.0 0.7500000000000001 0.7583310000000001 0.911242 1.0000\n N N3 1.0 0.25 0.241669 0.411242 1.0000\n N N4 1.0 0.25 0.241669 0.088758 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Cu2N4Nh\n_chemical_formula_sum \"Mn4 Cu2 N4 Nh1\"\n_cell_length_a 2.852414\n_cell_length_b 2.850546\n_cell_length_c 12.150266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7500000000000001 0.742146 0.086285 1.0000\n Mn Mn2 1.0 0.7500000000000001 0.742146 0.413715 1.0000\n Mn Mn3 1.0 0.25 0.257854 0.9137149999999999 1.0000\n Mn Mn4 1.0 0.25 0.257854 0.586285 1.0000\n Cu Cu1 1.0 0.7500000000000001 0.781637 0.75 1.0000\n Cu Cu2 1.0 0.25 0.218363 0.25 1.0000\n N N1 1.0 0.7500000000000001 0.7583310000000001 0.588758 1.0000\n N N2 1.0 0.7500000000000001 0.7583310000000001 0.911242 1.0000\n N N3 1.0 0.25 0.241669 0.411242 1.0000\n N N4 1.0 0.25 0.241669 0.088758 1.0000\n Nh Nh1 1.0 0.5950000000000001 0.60702206 0.595 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40b5323f-9694-4ea3-9808-8572034781ab", "mp_id": "mp-759335", "action_prompt": "Insert a Cl atom in the line between atoms at indices 57 and 33, and the inserted atom must be 2.36 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10V6P16O58\n_chemical_formula_sum \"Li10 V6 P16 O58\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10V6P16O58Cl\n_chemical_formula_sum \"Li10 V6 P16 O58 Cl1\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n Cl Cl1 1.0 0.391290793 0.16442343 0.3396599010000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "019d766f-4ba2-4682-9777-45a4368947bb", "mp_id": "mp-1207697", "action_prompt": "Insert a Be atom in the line between atoms at indices 6 and 4, and the inserted atom must be 1.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3CuF6\n_chemical_formula_sum \"Zr3 Cu1 F6\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3CuF6Be\n_chemical_formula_sum \"Zr3 Cu1 F6 Be1\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n Be Be1 1.0 0.8841466200000001 0.169032086 0.75683526 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "110ab1b7-b05d-493f-9f5c-07602f5553d3", "mp_id": "mp-754739", "action_prompt": "Insert a Bk atom in the line between atoms at indices 3 and 1, and the inserted atom must be 0.44 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Be6O8\n_chemical_formula_sum \"Ca2 Be6 O8\"\n_cell_length_a 4.57656117\n_cell_length_b 4.57656117\n_cell_length_c 8.786886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.333333 0.666667 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Be Be1 1.0 0.333333 0.666667 0.070754 1.0000\n Be Be2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.0 0.0 0.0 1.0000\n Be Be4 1.0 0.333333 0.666667 0.42924599999999996 1.0000\n Be Be5 1.0 0.6666669999999999 0.333333 0.570754 1.0000\n Be Be6 1.0 0.6666669999999999 0.333333 0.929246 1.0000\n O O1 1.0 0.0 0.6651649999999997 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.6651649999999997 0.0 1.0000\n O O3 1.0 0.333333 0.666667 0.25 1.0000\n O O4 1.0 0.3348349999999999 0.3348349999999998 0.4999999999999999 1.0000\n O O5 1.0 0.3348349999999999 0.3348349999999998 0.0 1.0000\n O O6 1.0 0.6666669999999999 0.333333 0.7499999999999998 1.0000\n O O7 1.0 0.665165 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.665165 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Be6O8Bk\n_chemical_formula_sum \"Ca2 Be6 O8 Bk1\"\n_cell_length_a 4.57656117\n_cell_length_b 4.57656117\n_cell_length_c 8.786886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.333333 0.666667 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Be Be1 1.0 0.333333 0.666667 0.070754 1.0000\n Be Be2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.0 0.0 0.0 1.0000\n Be Be4 1.0 0.333333 0.666667 0.42924599999999996 1.0000\n Be Be5 1.0 0.6666669999999999 0.333333 0.570754 1.0000\n Be Be6 1.0 0.6666669999999999 0.333333 0.929246 1.0000\n O O1 1.0 0.0 0.6651649999999997 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.6651649999999997 0.0 1.0000\n O O3 1.0 0.333333 0.666667 0.25 1.0000\n O O4 1.0 0.3348349999999999 0.3348349999999998 0.4999999999999999 1.0000\n O O5 1.0 0.3348349999999999 0.3348349999999998 0.0 1.0000\n O O6 1.0 0.6666669999999999 0.333333 0.7499999999999998 1.0000\n O O7 1.0 0.665165 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.665165 0.0 0.0 1.0000\n Bk Bk1 1.0 0.08466670899999998 0.042333290999999995 0.4682499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54ee3843-1a8c-4b20-9eea-fc23833b837a", "mp_id": "mp-13413", "action_prompt": "Insert a Lu atom in the line between atoms at indices 18 and 6, and the inserted atom must be 1.90 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th4Cu20Sn4\n_chemical_formula_sum \"Th4 Cu20 Sn4\"\n_cell_length_a 5.05406776\n_cell_length_b 8.30553472\n_cell_length_c 10.56519443\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.75 0.25053317 0.9435647900000002 1.0000\n Th Th2 1.0 0.24999999999999994 0.74946683 0.05643521 1.0000\n Th Th3 1.0 0.75 0.75053317 0.55643521 1.0000\n Th Th4 1.0 0.24999999999999994 0.24946683 0.44356479000000004 1.0000\n Cu Cu1 1.0 0.00137004 0.42780838 0.18631977 1.0000\n Cu Cu2 1.0 0.5013700399999999 0.57219162 0.8136802300000001 1.0000\n Cu Cu3 1.0 0.49862995999999987 0.92780838 0.31368023 1.0000\n Cu Cu4 1.0 0.99862996 0.07219162 0.68631977 1.0000\n Cu Cu5 1.0 0.99862996 0.57219162 0.8136802300000001 1.0000\n Cu Cu6 1.0 0.49862995999999987 0.42780838 0.18631977 1.0000\n Cu Cu7 1.0 0.5013700399999999 0.07219162 0.68631977 1.0000\n Cu Cu8 1.0 0.00137004 0.92780838 0.31368023 1.0000\n Cu Cu9 1.0 0.75 0.43179994 0.39225414 1.0000\n Cu Cu10 1.0 0.24999999999999994 0.56820006 0.60774586 1.0000\n Cu Cu11 1.0 0.75 0.93179994 0.10774586000000001 1.0000\n Cu Cu12 1.0 0.24999999999999994 0.06820006 0.89225414 1.0000\n Cu Cu13 1.0 0.75 0.17912198 0.25458644 1.0000\n Cu Cu14 1.0 0.24999999999999994 0.82087802 0.7454135600000001 1.0000\n Cu Cu15 1.0 0.75 0.67912198 0.24541356000000003 1.0000\n Cu Cu16 1.0 0.24999999999999994 0.32087802 0.75458644 1.0000\n Cu Cu17 1.0 0.75 0.0797314 0.4812832600000001 1.0000\n Cu Cu18 1.0 0.24999999999999994 0.9202686 0.51871674 1.0000\n Cu Cu19 1.0 0.75 0.5797314 0.01871674 1.0000\n Cu Cu20 1.0 0.24999999999999994 0.4202686 0.9812832600000002 1.0000\n Sn Sn1 1.0 0.75 0.36522719 0.64143809 1.0000\n Sn Sn2 1.0 0.24999999999999994 0.63477281 0.35856191 1.0000\n Sn Sn3 1.0 0.75 0.86522719 0.8585619100000003 1.0000\n Sn Sn4 1.0 0.24999999999999994 0.13477281 0.14143809 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th4Cu20Sn4Lu\n_chemical_formula_sum \"Th4 Cu20 Sn4 Lu1\"\n_cell_length_a 5.05406776\n_cell_length_b 8.30553472\n_cell_length_c 10.56519443\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.75 0.25053317 0.9435647900000002 1.0000\n Th Th2 1.0 0.24999999999999994 0.74946683 0.05643521 1.0000\n Th Th3 1.0 0.75 0.75053317 0.55643521 1.0000\n Th Th4 1.0 0.24999999999999994 0.24946683 0.44356479000000004 1.0000\n Cu Cu1 1.0 0.00137004 0.42780838 0.18631977 1.0000\n Cu Cu2 1.0 0.5013700399999999 0.57219162 0.8136802300000001 1.0000\n Cu Cu3 1.0 0.49862995999999987 0.92780838 0.31368023 1.0000\n Cu Cu4 1.0 0.99862996 0.07219162 0.68631977 1.0000\n Cu Cu5 1.0 0.99862996 0.57219162 0.8136802300000001 1.0000\n Cu Cu6 1.0 0.49862995999999987 0.42780838 0.18631977 1.0000\n Cu Cu7 1.0 0.5013700399999999 0.07219162 0.68631977 1.0000\n Cu Cu8 1.0 0.00137004 0.92780838 0.31368023 1.0000\n Cu Cu9 1.0 0.75 0.43179994 0.39225414 1.0000\n Cu Cu10 1.0 0.24999999999999994 0.56820006 0.60774586 1.0000\n Cu Cu11 1.0 0.75 0.93179994 0.10774586000000001 1.0000\n Cu Cu12 1.0 0.24999999999999994 0.06820006 0.89225414 1.0000\n Cu Cu13 1.0 0.75 0.17912198 0.25458644 1.0000\n Cu Cu14 1.0 0.24999999999999994 0.82087802 0.7454135600000001 1.0000\n Cu Cu15 1.0 0.75 0.67912198 0.24541356000000003 1.0000\n Cu Cu16 1.0 0.24999999999999994 0.32087802 0.75458644 1.0000\n Cu Cu17 1.0 0.75 0.0797314 0.4812832600000001 1.0000\n Cu Cu18 1.0 0.24999999999999994 0.9202686 0.51871674 1.0000\n Cu Cu19 1.0 0.75 0.5797314 0.01871674 1.0000\n Cu Cu20 1.0 0.24999999999999994 0.4202686 0.9812832600000002 1.0000\n Sn Sn1 1.0 0.75 0.36522719 0.64143809 1.0000\n Sn Sn2 1.0 0.24999999999999994 0.63477281 0.35856191 1.0000\n Sn Sn3 1.0 0.75 0.86522719 0.8585619100000003 1.0000\n Sn Sn4 1.0 0.24999999999999994 0.13477281 0.14143809 1.0000\n Lu Lu1 1.0 0.5609697299199999 0.8661341528000001 0.29675009584 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c752f104-db35-408b-8927-06c8f5d51cb7", "mp_id": "mp-1099629", "action_prompt": "Insert a Db atom in the line between atoms at indices 33 and 27, and the inserted atom must be 4.75 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Na6V5Mo3O24\n_chemical_formula_sum \"K2 Na6 V5 Mo3 O24\"\n_cell_length_a 7.746854\n_cell_length_b 7.74646\n_cell_length_c 7.749562620000001\n_cell_angle_alpha 89.96294417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7481920000000003 0.259248 0.251752 1.0000\n K K2 1.0 0.7481920000000003 0.7407519999999996 0.748248 1.0000\n Na Na1 1.0 0.746488 0.73363 0.253538 1.0000\n Na Na2 1.0 0.2533190000000002 0.733843 0.253568 1.0000\n Na Na3 1.0 0.253218 0.266405 0.25355 1.0000\n Na Na4 1.0 0.253218 0.733595 0.7464499999999996 1.0000\n Na Na5 1.0 0.746488 0.26637 0.746462 1.0000\n Na Na6 1.0 0.2533190000000002 0.266157 0.7464319999999997 1.0000\n V V1 1.0 7.8e-05 0.4999999999999998 0.0 1.0000\n V V2 1.0 0.49546700000000016 0.4999999999999998 0.0 1.0000\n V V3 1.0 0.498033 1.1196878806427755e-19 0.4999999999999998 1.0000\n V V4 1.0 0.0035800000000000007 0.4999999999999998 0.4999999999999998 1.0000\n V V5 1.0 0.49911 0.4999999999999998 0.4999999999999998 1.0000\n Mo Mo1 1.0 0.000833 0.0 0.0 1.0000\n Mo Mo2 1.0 0.497981 0.0 0.0 1.0000\n Mo Mo3 1.0 0.0017500000000000007 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O1 1.0 0.003057000000000001 0.9996769999999997 0.24795199999999992 1.0000\n O O2 1.0 0.4966260000000002 0.999169 0.24507199999999993 1.0000\n O O3 1.0 0.0049850000000000024 0.502517 0.24242299999999992 1.0000\n O O4 1.0 0.49526500000000007 0.502222 0.254585 1.0000\n O O5 1.0 0.003057000000000001 0.0003230000000000002 0.7520479999999997 1.0000\n O O6 1.0 0.4966260000000002 0.0008309999999999999 0.754928 1.0000\n O O7 1.0 0.0049850000000000024 0.49748299999999984 0.7575769999999996 1.0000\n O O8 1.0 0.49526500000000007 0.497778 0.745415 1.0000\n O O9 1.0 0.003398 0.7543199999999997 0.0008039999999999997 1.0000\n O O10 1.0 0.4960530000000002 0.7507729999999997 0.001434 1.0000\n O O11 1.0 0.003398 0.24568 0.9991959999999996 1.0000\n O O12 1.0 0.4960530000000002 0.249227 0.998566 1.0000\n O O13 1.0 0.004192000000000003 0.7516709999999996 0.498164 1.0000\n O O14 1.0 0.49559000000000014 0.754582 0.49824399999999985 1.0000\n O O15 1.0 0.004192000000000003 0.248329 0.501836 1.0000\n O O16 1.0 0.49559000000000014 0.245418 0.501756 1.0000\n O O17 1.0 0.751632 0.0 0.0 1.0000\n O O18 1.0 0.2478470000000001 0.0 0.0 1.0000\n O O19 1.0 0.757145 0.4999999999999998 0.0 1.0000\n O O20 1.0 0.2468770000000001 0.4999999999999998 0.0 1.0000\n O O21 1.0 0.7554340000000004 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O22 1.0 0.246399 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O23 1.0 0.7471550000000003 0.4999999999999998 0.4999999999999998 1.0000\n O O24 1.0 0.24991500000000008 0.4999999999999998 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Na6V5Mo3O24Db\n_chemical_formula_sum \"K2 Na6 V5 Mo3 O24 Db1\"\n_cell_length_a 7.746854\n_cell_length_b 7.74646\n_cell_length_c 7.749562620000001\n_cell_angle_alpha 89.96294417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7481920000000003 0.259248 0.251752 1.0000\n K K2 1.0 0.7481920000000003 0.7407519999999996 0.748248 1.0000\n Na Na1 1.0 0.746488 0.73363 0.253538 1.0000\n Na Na2 1.0 0.2533190000000002 0.733843 0.253568 1.0000\n Na Na3 1.0 0.253218 0.266405 0.25355 1.0000\n Na Na4 1.0 0.253218 0.733595 0.7464499999999996 1.0000\n Na Na5 1.0 0.746488 0.26637 0.746462 1.0000\n Na Na6 1.0 0.2533190000000002 0.266157 0.7464319999999997 1.0000\n V V1 1.0 7.8e-05 0.4999999999999998 0.0 1.0000\n V V2 1.0 0.49546700000000016 0.4999999999999998 0.0 1.0000\n V V3 1.0 0.498033 1.1196878806427755e-19 0.4999999999999998 1.0000\n V V4 1.0 0.0035800000000000007 0.4999999999999998 0.4999999999999998 1.0000\n V V5 1.0 0.49911 0.4999999999999998 0.4999999999999998 1.0000\n Mo Mo1 1.0 0.000833 0.0 0.0 1.0000\n Mo Mo2 1.0 0.497981 0.0 0.0 1.0000\n Mo Mo3 1.0 0.0017500000000000007 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O1 1.0 0.003057000000000001 0.9996769999999997 0.24795199999999992 1.0000\n O O2 1.0 0.4966260000000002 0.999169 0.24507199999999993 1.0000\n O O3 1.0 0.0049850000000000024 0.502517 0.24242299999999992 1.0000\n O O4 1.0 0.49526500000000007 0.502222 0.254585 1.0000\n O O5 1.0 0.003057000000000001 0.0003230000000000002 0.7520479999999997 1.0000\n O O6 1.0 0.4966260000000002 0.0008309999999999999 0.754928 1.0000\n O O7 1.0 0.0049850000000000024 0.49748299999999984 0.7575769999999996 1.0000\n O O8 1.0 0.49526500000000007 0.497778 0.745415 1.0000\n O O9 1.0 0.003398 0.7543199999999997 0.0008039999999999997 1.0000\n O O10 1.0 0.4960530000000002 0.7507729999999997 0.001434 1.0000\n O O11 1.0 0.003398 0.24568 0.9991959999999996 1.0000\n O O12 1.0 0.4960530000000002 0.249227 0.998566 1.0000\n O O13 1.0 0.004192000000000003 0.7516709999999996 0.498164 1.0000\n O O14 1.0 0.49559000000000014 0.754582 0.49824399999999985 1.0000\n O O15 1.0 0.004192000000000003 0.248329 0.501836 1.0000\n O O16 1.0 0.49559000000000014 0.245418 0.501756 1.0000\n O O17 1.0 0.751632 0.0 0.0 1.0000\n O O18 1.0 0.2478470000000001 0.0 0.0 1.0000\n O O19 1.0 0.757145 0.4999999999999998 0.0 1.0000\n O O20 1.0 0.2468770000000001 0.4999999999999998 0.0 1.0000\n O O21 1.0 0.7554340000000004 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O22 1.0 0.246399 1.1196878806427755e-19 0.4999999999999998 1.0000\n O O23 1.0 0.7471550000000003 0.4999999999999998 0.4999999999999998 1.0000\n O O24 1.0 0.24991500000000008 0.4999999999999998 0.4999999999999998 1.0000\n Db Db1 1.0 0.39155827400000015 0.14430243299999998 0.578169714 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9859270f-e8ef-4f73-9481-6bf4b6be8db9", "mp_id": "mp-1214497", "action_prompt": "Insert a Ta atom in the line between atoms at indices 21 and 5, and the inserted atom must be 4.12 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10P6O24F2\n_chemical_formula_sum \"Ba10 P6 O24 F2\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10P6O24F2Ta\n_chemical_formula_sum \"Ba10 P6 O24 F2 Ta1\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n Ta Ta1 1.0 0.2692525260000001 0.836664148 0.24999999999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36a4e6ab-0e2a-42f7-b407-95f5b745a138", "mp_id": "mp-560602", "action_prompt": "Insert a C atom in the line between atoms at indices 1 and 12, and the inserted atom must be 1.61 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural O24\n_chemical_formula_sum \"O24\"\n_cell_length_a 6.65259782\n_cell_length_b 6.76810209\n_cell_length_c 7.45043691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1.0 0.7656855400000002 0.36535769000000007 0.014498200000000004 1.0000\n O O2 1.0 0.45621934 0.9510571800000003 0.68682577 1.0000\n O O3 1.0 0.26568554 0.13464231 0.9855018 1.0000\n O O4 1.0 0.73431446 0.63464231 0.5144982 1.0000\n O O5 1.0 0.26568554 0.36535769000000007 0.4855018000000001 1.0000\n O O6 1.0 0.15399171000000006 0.18474189000000002 0.11781934000000004 1.0000\n O O7 1.0 0.65399171 0.18474189000000002 0.38218066000000006 1.0000\n O O8 1.0 0.04378066 0.04894282000000002 0.18682577 1.0000\n O O9 1.0 0.9562193400000002 0.54894282 0.31317423 1.0000\n O O10 1.0 0.04378066 0.45105718000000006 0.68682577 1.0000\n O O11 1.0 0.54378066 0.04894282000000002 0.31317423 1.0000\n O O12 1.0 0.7656855400000002 0.13464231 0.5144982 1.0000\n O O13 1.0 0.23431446000000006 0.63464231 0.9855018 1.0000\n O O14 1.0 0.9562193400000002 0.9510571800000003 0.81317423 1.0000\n O O15 1.0 0.45621934 0.54894282 0.18682577 1.0000\n O O16 1.0 0.65399171 0.31525811 0.8821806600000003 1.0000\n O O17 1.0 0.34600829 0.8152581100000001 0.6178193400000004 1.0000\n O O18 1.0 0.73431446 0.86535769 0.014498200000000004 1.0000\n O O19 1.0 0.84600829 0.6847418900000003 0.38218066000000006 1.0000\n O O20 1.0 0.15399171000000006 0.31525811 0.6178193400000004 1.0000\n O O21 1.0 0.23431446000000006 0.86535769 0.4855018000000001 1.0000\n O O22 1.0 0.54378066 0.45105718000000006 0.81317423 1.0000\n O O23 1.0 0.84600829 0.8152581100000001 0.8821806600000003 1.0000\n O O24 1.0 0.34600829 0.6847418900000003 0.11781934000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural O24C\n_chemical_formula_sum \"O24 C1\"\n_cell_length_a 6.65259782\n_cell_length_b 6.76810209\n_cell_length_c 7.45043691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1.0 0.7656855400000002 0.36535769000000007 0.014498200000000004 1.0000\n O O2 1.0 0.45621934 0.9510571800000003 0.68682577 1.0000\n O O3 1.0 0.26568554 0.13464231 0.9855018 1.0000\n O O4 1.0 0.73431446 0.63464231 0.5144982 1.0000\n O O5 1.0 0.26568554 0.36535769000000007 0.4855018000000001 1.0000\n O O6 1.0 0.15399171000000006 0.18474189000000002 0.11781934000000004 1.0000\n O O7 1.0 0.65399171 0.18474189000000002 0.38218066000000006 1.0000\n O O8 1.0 0.04378066 0.04894282000000002 0.18682577 1.0000\n O O9 1.0 0.9562193400000002 0.54894282 0.31317423 1.0000\n O O10 1.0 0.04378066 0.45105718000000006 0.68682577 1.0000\n O O11 1.0 0.54378066 0.04894282000000002 0.31317423 1.0000\n O O12 1.0 0.7656855400000002 0.13464231 0.5144982 1.0000\n O O13 1.0 0.23431446000000006 0.63464231 0.9855018 1.0000\n O O14 1.0 0.9562193400000002 0.9510571800000003 0.81317423 1.0000\n O O15 1.0 0.45621934 0.54894282 0.18682577 1.0000\n O O16 1.0 0.65399171 0.31525811 0.8821806600000003 1.0000\n O O17 1.0 0.34600829 0.8152581100000001 0.6178193400000004 1.0000\n O O18 1.0 0.73431446 0.86535769 0.014498200000000004 1.0000\n O O19 1.0 0.84600829 0.6847418900000003 0.38218066000000006 1.0000\n O O20 1.0 0.15399171000000006 0.31525811 0.6178193400000004 1.0000\n O O21 1.0 0.23431446000000006 0.86535769 0.4855018000000001 1.0000\n O O22 1.0 0.54378066 0.45105718000000006 0.81317423 1.0000\n O O23 1.0 0.84600829 0.8152581100000001 0.8821806600000003 1.0000\n O O24 1.0 0.34600829 0.6847418900000003 0.11781934000000004 1.0000\n C C1 1.0 0.35170214152 0.8020257762300003 0.82750218013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2da6355b-8b9d-4b0a-97d1-e6a1abee5da1", "mp_id": "mp-1103985", "action_prompt": "Insert a As atom in the line between atoms at indices 5 and 4, and the inserted atom must be 3.26 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd9Pt6\n_chemical_formula_sum \"Nd9 Pt6\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd9Pt6As\n_chemical_formula_sum \"Nd9 Pt6 As1\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n As As1 1.0 0.4195587419600003 0.79832169174 0.55759218282 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73af5a95-f457-4a98-ba5b-c07841e13abd", "mp_id": "mp-1215754", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 12, and the inserted atom must be 1.31 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ti6Si6\n_chemical_formula_sum \"Zr4 Ti6 Si6\"\n_cell_length_a 5.466895\n_cell_length_b 7.71310896\n_cell_length_c 7.715738230000001\n_cell_angle_alpha 119.98872028999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999983 0.33332299999999987 0.6666459999999997 1.0000\n Zr Zr2 1.0 0.49999999999999983 0.666677 0.333354 1.0000\n Zr Zr3 1.0 0.0 0.666677 0.333354 1.0000\n Zr Zr4 1.0 0.0 0.33332299999999987 0.6666459999999997 1.0000\n Ti Ti1 1.0 0.7499979999999998 0.256357 0.0 1.0000\n Ti Ti2 1.0 0.7500019999999998 0.743638 0.7436509999999998 1.0000\n Ti Ti3 1.0 0.7500019999999998 0.999987 0.256349 1.0000\n Ti Ti4 1.0 0.24999799999999997 0.743643 0.0 1.0000\n Ti Ti5 1.0 0.250002 0.256362 0.256349 1.0000\n Ti Ti6 1.0 0.250002 1.2999999999953582e-05 0.7436509999999998 1.0000\n Si Si1 1.0 0.7500019999999998 0.6235309999999998 0.0 1.0000\n Si Si2 1.0 0.749999 0.37652099999999994 0.37650999999999984 1.0000\n Si Si3 1.0 0.749999 1.1000000000018299e-05 0.62349 1.0000\n Si Si4 1.0 0.250002 0.376469 0.0 1.0000\n Si Si5 1.0 0.24999899999999994 0.6234789999999997 0.62349 1.0000\n Si Si6 1.0 0.24999899999999994 0.9999889999999997 0.37650999999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ti6Si6Np\n_chemical_formula_sum \"Zr4 Ti6 Si6 Np1\"\n_cell_length_a 5.466895\n_cell_length_b 7.71310896\n_cell_length_c 7.715738230000001\n_cell_angle_alpha 119.98872028999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999983 0.33332299999999987 0.6666459999999997 1.0000\n Zr Zr2 1.0 0.49999999999999983 0.666677 0.333354 1.0000\n Zr Zr3 1.0 0.0 0.666677 0.333354 1.0000\n Zr Zr4 1.0 0.0 0.33332299999999987 0.6666459999999997 1.0000\n Ti Ti1 1.0 0.7499979999999998 0.256357 0.0 1.0000\n Ti Ti2 1.0 0.7500019999999998 0.743638 0.7436509999999998 1.0000\n Ti Ti3 1.0 0.7500019999999998 0.999987 0.256349 1.0000\n Ti Ti4 1.0 0.24999799999999997 0.743643 0.0 1.0000\n Ti Ti5 1.0 0.250002 0.256362 0.256349 1.0000\n Ti Ti6 1.0 0.250002 1.2999999999953582e-05 0.7436509999999998 1.0000\n Si Si1 1.0 0.7500019999999998 0.6235309999999998 0.0 1.0000\n Si Si2 1.0 0.749999 0.37652099999999994 0.37650999999999984 1.0000\n Si Si3 1.0 0.749999 1.1000000000018299e-05 0.62349 1.0000\n Si Si4 1.0 0.250002 0.376469 0.0 1.0000\n Si Si5 1.0 0.24999899999999994 0.6234789999999997 0.62349 1.0000\n Si Si6 1.0 0.24999899999999994 0.9999889999999997 0.37650999999999984 1.0000\n Np Np1 1.0 0.5489998039999998 0.5360104640000001 0.390220656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e51ec39-e9ad-46d9-9eb0-8f0139f43864", "mp_id": "mp-1096432", "action_prompt": "Insert a Ds atom in the line between atoms at indices 67 and 44, and the inserted atom must be 3.53 angstrom from atom at 67 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce24Se48\n_chemical_formula_sum \"Ce24 Se48\"\n_cell_length_a 16.69883571\n_cell_length_b 16.69883571\n_cell_length_c 16.69883571\n_cell_angle_alpha 109.47122039\n_cell_angle_beta 109.47122076\n_cell_angle_gamma 109.47122076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.68040189 0.30641286000000006 0.86887514 1.0000\n Ce Ce2 1.0 0.06246228000000002 0.19358714000000007 0.37398904 1.0000\n Ce Ce3 1.0 0.81959811 0.1884732500000001 0.12601096 1.0000\n Ce Ce4 1.0 0.43753772000000024 0.3115267500000002 0.63112486 1.0000\n Ce Ce5 1.0 0.18847324999999998 0.6260109600000001 0.31959810999999994 1.0000\n Ce Ce6 1.0 0.31152675 0.13112486 0.93753772 1.0000\n Ce Ce7 1.0 0.30641286 0.36887514000000016 0.18040189 1.0000\n Ce Ce8 1.0 0.19358714 0.87398904 0.56246228 1.0000\n Ce Ce9 1.0 0.1311248600000001 0.43753772000000035 0.81152675 1.0000\n Ce Ce10 1.0 0.6260109600000001 0.8195981100000004 0.68847325 1.0000\n Ce Ce11 1.0 0.87398904 0.06246227999999993 0.6935871399999999 1.0000\n Ce Ce12 1.0 0.3688751400000001 0.68040189 0.80641286 1.0000\n Ce Ce13 1.0 0.31959811 0.69358714 0.13112486 1.0000\n Ce Ce14 1.0 0.93753772 0.8064128600000003 0.62601096 1.0000\n Ce Ce15 1.0 0.18040189000000018 0.8115267500000003 0.8739890400000001 1.0000\n Ce Ce16 1.0 0.5624622800000003 0.6884732500000004 0.36887513999999993 1.0000\n Ce Ce17 1.0 0.81152675 0.37398904000000016 0.68040189 1.0000\n Ce Ce18 1.0 0.68847325 0.86887514 0.06246228 1.0000\n Ce Ce19 1.0 0.6935871400000002 0.6311248600000003 0.81959811 1.0000\n Ce Ce20 1.0 0.80641286 0.12601096 0.43753772 1.0000\n Ce Ce21 1.0 0.8688751400000001 0.56246228 0.18847325 1.0000\n Ce Ce22 1.0 0.37398904 0.18040189000000004 0.31152675 1.0000\n Ce Ce23 1.0 0.12601096000000006 0.9375377200000001 0.30641286 1.0000\n Ce Ce24 1.0 0.63112486 0.31959811 0.19358714 1.0000\n Se Se1 1.0 0.7661199700000001 0.2590691600000002 0.75977508 1.0000\n Se Se2 1.0 0.0007059299999999764 0.24093084 0.50705082 1.0000\n Se Se3 1.0 0.7338800300000003 0.9936551100000003 0.99294918 1.0000\n Se Se4 1.0 0.49929407000000003 0.50634489 0.74022492 1.0000\n Se Se5 1.0 0.99365511 0.49294918000000015 0.23388003 1.0000\n Se Se6 1.0 0.50634489 0.24022492000000006 0.99929407 1.0000\n Se Se7 1.0 0.2590691600000001 0.25977508000000016 0.26611997 1.0000\n Se Se8 1.0 0.2409308400000002 0.007050820000000011 0.50070593 1.0000\n Se Se9 1.0 0.24022492000000006 0.49929407000000015 0.00634489 1.0000\n Se Se10 1.0 0.49294918000000004 0.7338800300000003 0.49365511 1.0000\n Se Se11 1.0 0.007050819999999937 0.0007059299999999715 0.7409308399999999 1.0000\n Se Se12 1.0 0.25977508000000016 0.76611997 0.75906916 1.0000\n Se Se13 1.0 0.23388003000000013 0.7409308400000003 0.24022492 1.0000\n Se Se14 1.0 0.9992940700000003 0.7590691600000004 0.49294918 1.0000\n Se Se15 1.0 0.26611997 0.00634489 0.00705082 1.0000\n Se Se16 1.0 0.50070593 0.4936551100000002 0.25977508 1.0000\n Se Se17 1.0 0.006344889999999927 0.50705082 0.7661199699999999 1.0000\n Se Se18 1.0 0.49365511 0.75977508 0.00070593 1.0000\n Se Se19 1.0 0.7409308400000005 0.7402249200000003 0.73388003 1.0000\n Se Se20 1.0 0.75906916 0.99294918 0.49929407 1.0000\n Se Se21 1.0 0.75977508 0.50070593 0.99365511 1.0000\n Se Se22 1.0 0.50705082 0.26611997000000015 0.50634489 1.0000\n Se Se23 1.0 0.99294918 0.9992940700000003 0.25906916 1.0000\n Se Se24 1.0 0.74022492 0.23388003000000007 0.24093084 1.0000\n Se Se25 1.0 0.48657115000000006 0.23657115 0.75 1.0000\n Se Se26 1.0 0.013428850000000058 0.26342885000000016 0.25 1.0000\n Se Se27 1.0 0.26342885000000027 0.7500000000000003 0.51342885 1.0000\n Se Se28 1.0 0.23657115000000004 0.24999999999999994 0.9865711499999998 1.0000\n Se Se29 1.0 0.25000000000000006 0.48657115 0.73657115 1.0000\n Se Se30 1.0 0.7500000000000003 0.013428850000000015 0.76342885 1.0000\n Se Se31 1.0 0.51342885 0.76342885 0.25 1.0000\n Se Se32 1.0 0.9865711499999997 0.7365711500000003 0.75 1.0000\n Se Se33 1.0 0.7365711500000004 0.25 0.48657115 1.0000\n Se Se34 1.0 0.7634288500000002 0.7500000000000003 0.01342885 1.0000\n Se Se35 1.0 0.7500000000000003 0.51342885 0.26342885 1.0000\n Se Se36 1.0 0.2500000000000001 0.9865711500000003 0.23657114999999998 1.0000\n Se Se37 1.0 0.7500000000000004 0.2464968700000001 0.99649687 1.0000\n Se Se38 1.0 0.25 0.25350313 0.50350313 1.0000\n Se Se39 1.0 0.24649687000000003 0.49649687 0.25 1.0000\n Se Se40 1.0 0.25350313 0.0035031299999999884 0.75 1.0000\n Se Se41 1.0 0.003503129999999977 0.25 0.7535031299999999 1.0000\n Se Se42 1.0 0.49649687 0.7500000000000003 0.74649687 1.0000\n Se Se43 1.0 0.25 0.75350313 0.00350313 1.0000\n Se Se44 1.0 0.7500000000000003 0.7464968700000003 0.49649687 1.0000\n Se Se45 1.0 0.75350313 0.5035031300000004 0.75 1.0000\n Se Se46 1.0 0.7464968700000004 0.9964968700000003 0.25 1.0000\n Se Se47 1.0 0.9964968700000003 0.7500000000000003 0.24649687 1.0000\n Se Se48 1.0 0.50350313 0.25 0.25350313 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce24Se48Ds\n_chemical_formula_sum \"Ce24 Se48 Ds1\"\n_cell_length_a 16.69883571\n_cell_length_b 16.69883571\n_cell_length_c 16.69883571\n_cell_angle_alpha 109.47122039\n_cell_angle_beta 109.47122076\n_cell_angle_gamma 109.47122076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.68040189 0.30641286000000006 0.86887514 1.0000\n Ce Ce2 1.0 0.06246228000000002 0.19358714000000007 0.37398904 1.0000\n Ce Ce3 1.0 0.81959811 0.1884732500000001 0.12601096 1.0000\n Ce Ce4 1.0 0.43753772000000024 0.3115267500000002 0.63112486 1.0000\n Ce Ce5 1.0 0.18847324999999998 0.6260109600000001 0.31959810999999994 1.0000\n Ce Ce6 1.0 0.31152675 0.13112486 0.93753772 1.0000\n Ce Ce7 1.0 0.30641286 0.36887514000000016 0.18040189 1.0000\n Ce Ce8 1.0 0.19358714 0.87398904 0.56246228 1.0000\n Ce Ce9 1.0 0.1311248600000001 0.43753772000000035 0.81152675 1.0000\n Ce Ce10 1.0 0.6260109600000001 0.8195981100000004 0.68847325 1.0000\n Ce Ce11 1.0 0.87398904 0.06246227999999993 0.6935871399999999 1.0000\n Ce Ce12 1.0 0.3688751400000001 0.68040189 0.80641286 1.0000\n Ce Ce13 1.0 0.31959811 0.69358714 0.13112486 1.0000\n Ce Ce14 1.0 0.93753772 0.8064128600000003 0.62601096 1.0000\n Ce Ce15 1.0 0.18040189000000018 0.8115267500000003 0.8739890400000001 1.0000\n Ce Ce16 1.0 0.5624622800000003 0.6884732500000004 0.36887513999999993 1.0000\n Ce Ce17 1.0 0.81152675 0.37398904000000016 0.68040189 1.0000\n Ce Ce18 1.0 0.68847325 0.86887514 0.06246228 1.0000\n Ce Ce19 1.0 0.6935871400000002 0.6311248600000003 0.81959811 1.0000\n Ce Ce20 1.0 0.80641286 0.12601096 0.43753772 1.0000\n Ce Ce21 1.0 0.8688751400000001 0.56246228 0.18847325 1.0000\n Ce Ce22 1.0 0.37398904 0.18040189000000004 0.31152675 1.0000\n Ce Ce23 1.0 0.12601096000000006 0.9375377200000001 0.30641286 1.0000\n Ce Ce24 1.0 0.63112486 0.31959811 0.19358714 1.0000\n Se Se1 1.0 0.7661199700000001 0.2590691600000002 0.75977508 1.0000\n Se Se2 1.0 0.0007059299999999764 0.24093084 0.50705082 1.0000\n Se Se3 1.0 0.7338800300000003 0.9936551100000003 0.99294918 1.0000\n Se Se4 1.0 0.49929407000000003 0.50634489 0.74022492 1.0000\n Se Se5 1.0 0.99365511 0.49294918000000015 0.23388003 1.0000\n Se Se6 1.0 0.50634489 0.24022492000000006 0.99929407 1.0000\n Se Se7 1.0 0.2590691600000001 0.25977508000000016 0.26611997 1.0000\n Se Se8 1.0 0.2409308400000002 0.007050820000000011 0.50070593 1.0000\n Se Se9 1.0 0.24022492000000006 0.49929407000000015 0.00634489 1.0000\n Se Se10 1.0 0.49294918000000004 0.7338800300000003 0.49365511 1.0000\n Se Se11 1.0 0.007050819999999937 0.0007059299999999715 0.7409308399999999 1.0000\n Se Se12 1.0 0.25977508000000016 0.76611997 0.75906916 1.0000\n Se Se13 1.0 0.23388003000000013 0.7409308400000003 0.24022492 1.0000\n Se Se14 1.0 0.9992940700000003 0.7590691600000004 0.49294918 1.0000\n Se Se15 1.0 0.26611997 0.00634489 0.00705082 1.0000\n Se Se16 1.0 0.50070593 0.4936551100000002 0.25977508 1.0000\n Se Se17 1.0 0.006344889999999927 0.50705082 0.7661199699999999 1.0000\n Se Se18 1.0 0.49365511 0.75977508 0.00070593 1.0000\n Se Se19 1.0 0.7409308400000005 0.7402249200000003 0.73388003 1.0000\n Se Se20 1.0 0.75906916 0.99294918 0.49929407 1.0000\n Se Se21 1.0 0.75977508 0.50070593 0.99365511 1.0000\n Se Se22 1.0 0.50705082 0.26611997000000015 0.50634489 1.0000\n Se Se23 1.0 0.99294918 0.9992940700000003 0.25906916 1.0000\n Se Se24 1.0 0.74022492 0.23388003000000007 0.24093084 1.0000\n Se Se25 1.0 0.48657115000000006 0.23657115 0.75 1.0000\n Se Se26 1.0 0.013428850000000058 0.26342885000000016 0.25 1.0000\n Se Se27 1.0 0.26342885000000027 0.7500000000000003 0.51342885 1.0000\n Se Se28 1.0 0.23657115000000004 0.24999999999999994 0.9865711499999998 1.0000\n Se Se29 1.0 0.25000000000000006 0.48657115 0.73657115 1.0000\n Se Se30 1.0 0.7500000000000003 0.013428850000000015 0.76342885 1.0000\n Se Se31 1.0 0.51342885 0.76342885 0.25 1.0000\n Se Se32 1.0 0.9865711499999997 0.7365711500000003 0.75 1.0000\n Se Se33 1.0 0.7365711500000004 0.25 0.48657115 1.0000\n Se Se34 1.0 0.7634288500000002 0.7500000000000003 0.01342885 1.0000\n Se Se35 1.0 0.7500000000000003 0.51342885 0.26342885 1.0000\n Se Se36 1.0 0.2500000000000001 0.9865711500000003 0.23657114999999998 1.0000\n Se Se37 1.0 0.7500000000000004 0.2464968700000001 0.99649687 1.0000\n Se Se38 1.0 0.25 0.25350313 0.50350313 1.0000\n Se Se39 1.0 0.24649687000000003 0.49649687 0.25 1.0000\n Se Se40 1.0 0.25350313 0.0035031299999999884 0.75 1.0000\n Se Se41 1.0 0.003503129999999977 0.25 0.7535031299999999 1.0000\n Se Se42 1.0 0.49649687 0.7500000000000003 0.74649687 1.0000\n Se Se43 1.0 0.25 0.75350313 0.00350313 1.0000\n Se Se44 1.0 0.7500000000000003 0.7464968700000003 0.49649687 1.0000\n Se Se45 1.0 0.75350313 0.5035031300000004 0.75 1.0000\n Se Se46 1.0 0.7464968700000004 0.9964968700000003 0.25 1.0000\n Se Se47 1.0 0.9964968700000003 0.7500000000000003 0.24649687 1.0000\n Se Se48 1.0 0.50350313 0.25 0.25350313 1.0000\n Ds Ds1 1.0 0.7533235272000003 0.6629279504000002 0.6655306716 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df028e34-8661-41b8-9753-ecae02ebd7a1", "mp_id": "mp-1098369", "action_prompt": "Insert a C atom in the line between atoms at indices 21 and 60, and the inserted atom must be 0.92 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30TiCrO32\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30TiCrO32C\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32 C1\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n C C1 1.0 0.7157883420000001 0.4673534899999999 0.6516109600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63b6ad7e-dd53-46ae-885d-e606bfc43f96", "mp_id": "mp-2229629", "action_prompt": "Insert a Lr atom in the line between atoms at indices 6 and 10, and the inserted atom must be 5.15 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2MgNb2Cu4S8\n_chemical_formula_sum \"Na2 Mg1 Nb2 Cu4 S8\"\n_cell_length_a 5.68901859\n_cell_length_b 7.71768654\n_cell_length_c 9.74954143\n_cell_angle_alpha 90.59259283\n_cell_angle_beta 106.96324873\n_cell_angle_gamma 90.00000094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6553979999999999 0.742822 0.657931 1.0000\n Na Na2 1.0 0.997467 0.257178 0.342069 1.0000\n Mg Mg1 1.0 0.273517 0.0 0.0 1.0000\n Nb Nb1 1.0 0.8908649999999999 0.748626 0.22288599999999997 1.0000\n Nb Nb2 1.0 0.667979 0.251374 0.777114 1.0000\n Cu Cu1 1.0 0.771814 0.0 0.0 1.0000\n Cu Cu2 1.0 0.7427299999999999 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.3876449999999999 0.737111 0.220058 1.0000\n Cu Cu4 1.0 0.16758700000000004 0.262889 0.779942 1.0000\n S S1 1.0 0.23968099999999995 0.7489649999999997 0.41462 1.0000\n S S2 1.0 0.825061 0.251035 0.58538 1.0000\n S S3 1.0 0.6287049999999998 0.9977759999999997 0.21193999999999996 1.0000\n S S4 1.0 0.416765 0.002224 0.78806 1.0000\n S S5 1.0 0.01057399999999999 0.255774 0.995183 1.0000\n S S6 1.0 0.015391999999999996 0.7442259999999998 0.004817 1.0000\n S S7 1.0 0.42626099999999983 0.494495 0.7895989999999998 1.0000\n S S8 1.0 0.636661 0.505505 0.210401 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2MgNb2Cu4S8Lr\n_chemical_formula_sum \"Na2 Mg1 Nb2 Cu4 S8 Lr1\"\n_cell_length_a 5.68901859\n_cell_length_b 7.71768654\n_cell_length_c 9.74954143\n_cell_angle_alpha 90.59259283\n_cell_angle_beta 106.96324873\n_cell_angle_gamma 90.00000094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6553979999999999 0.742822 0.657931 1.0000\n Na Na2 1.0 0.997467 0.257178 0.342069 1.0000\n Mg Mg1 1.0 0.273517 0.0 0.0 1.0000\n Nb Nb1 1.0 0.8908649999999999 0.748626 0.22288599999999997 1.0000\n Nb Nb2 1.0 0.667979 0.251374 0.777114 1.0000\n Cu Cu1 1.0 0.771814 0.0 0.0 1.0000\n Cu Cu2 1.0 0.7427299999999999 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.3876449999999999 0.737111 0.220058 1.0000\n Cu Cu4 1.0 0.16758700000000004 0.262889 0.779942 1.0000\n S S1 1.0 0.23968099999999995 0.7489649999999997 0.41462 1.0000\n S S2 1.0 0.825061 0.251035 0.58538 1.0000\n S S3 1.0 0.6287049999999998 0.9977759999999997 0.21193999999999996 1.0000\n S S4 1.0 0.416765 0.002224 0.78806 1.0000\n S S5 1.0 0.01057399999999999 0.255774 0.995183 1.0000\n S S6 1.0 0.015391999999999996 0.7442259999999998 0.004817 1.0000\n S S7 1.0 0.42626099999999983 0.494495 0.7895989999999998 1.0000\n S S8 1.0 0.636661 0.505505 0.210401 1.0000\n Lr Lr1 1.0 0.8142756389999999 0.28364941499999996 0.5086952199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1400d25e-9c24-40df-93e7-8930e3bca27d", "mp_id": "mp-652326", "action_prompt": "Insert a Np atom in the line between atoms at indices 44 and 7, and the inserted atom must be 5.16 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6C18S4O18\n_chemical_formula_sum \"Fe6 C18 S4 O18\"\n_cell_length_a 6.886245\n_cell_length_b 9.21092479\n_cell_length_c 13.18122565\n_cell_angle_alpha 93.98866673999999\n_cell_angle_beta 94.12941676\n_cell_angle_gamma 111.17747912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.286155 0.197256 0.339594 1.0000\n Fe Fe2 1.0 0.713845 0.802744 0.660406 1.0000\n Fe Fe3 1.0 0.5823319999999998 0.737176 0.839939 1.0000\n Fe Fe4 1.0 0.13115500000000002 0.914942 0.241861 1.0000\n Fe Fe5 1.0 0.417668 0.262824 0.16006100000000004 1.0000\n Fe Fe6 1.0 0.868845 0.085058 0.758139 1.0000\n C C1 1.0 0.71806 0.910682 0.553318 1.0000\n C C2 1.0 0.28194000000000013 0.089318 0.446682 1.0000\n C C3 1.0 0.106811 0.811766 0.119588 1.0000\n C C4 1.0 0.6469309999999999 0.569841 0.873496 1.0000\n C C5 1.0 0.353069 0.430159 0.126504 1.0000\n C C6 1.0 0.14341499999999993 0.172207 0.7356910000000001 1.0000\n C C7 1.0 0.856585 0.827793 0.264309 1.0000\n C C8 1.0 0.9071739999999999 0.726242 0.619143 1.0000\n C C9 1.0 0.301951 0.622023 0.823683 1.0000\n C C10 1.0 0.203517 0.777137 0.31567 1.0000\n C C11 1.0 0.594736 0.824362 0.965942 1.0000\n C C12 1.0 0.698049 0.37797700000000006 0.176317 1.0000\n C C13 1.0 0.796483 0.222863 0.68433 1.0000\n C C14 1.0 0.495418 0.626906 0.619695 1.0000\n C C15 1.0 0.40526399999999996 0.175638 0.034058 1.0000\n C C16 1.0 0.5045819999999999 0.373094 0.380305 1.0000\n C C17 1.0 0.8931889999999998 0.188234 0.880412 1.0000\n C C18 1.0 0.09282599999999999 0.273758 0.380857 1.0000\n S S1 1.0 0.472606 0.077524 0.250637 1.0000\n S S2 1.0 0.527394 0.922476 0.749363 1.0000\n S S3 1.0 0.9166820000000001 0.8735410000000001 0.8136380000000001 1.0000\n S S4 1.0 0.083318 0.126459 0.186362 1.0000\n O O1 1.0 0.08696399999999999 0.74988 0.037859 1.0000\n O O2 1.0 0.683405 0.463027 0.896962 1.0000\n O O3 1.0 0.248901 0.685997 0.35729599999999995 1.0000\n O O4 1.0 0.318353 0.231689 0.724346 1.0000\n O O5 1.0 0.284005 0.025559000000000002 0.519704 1.0000\n O O6 1.0 0.969232 0.3214679999999999 0.40796199999999994 1.0000\n O O7 1.0 0.875764 0.450762 0.185594 1.0000\n O O8 1.0 0.31659499999999996 0.536973 0.103038 1.0000\n O O9 1.0 0.609402 0.88386 0.04792 1.0000\n O O10 1.0 0.12423600000000003 0.549238 0.814406 1.0000\n O O11 1.0 0.9130359999999997 0.25012 0.962141 1.0000\n O O12 1.0 0.390598 0.11614000000000001 0.95208 1.0000\n O O13 1.0 0.64455 0.486757 0.41211 1.0000\n O O14 1.0 0.6816469999999999 0.768311 0.275654 1.0000\n O O15 1.0 0.7510989999999999 0.314003 0.642704 1.0000\n O O16 1.0 0.35545 0.513243 0.58789 1.0000\n O O17 1.0 0.03076799999999999 0.678532 0.592038 1.0000\n O O18 1.0 0.715995 0.9744410000000001 0.48029599999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6C18S4O18Np\n_chemical_formula_sum \"Fe6 C18 S4 O18 Np1\"\n_cell_length_a 6.886245\n_cell_length_b 9.21092479\n_cell_length_c 13.18122565\n_cell_angle_alpha 93.98866673999999\n_cell_angle_beta 94.12941676\n_cell_angle_gamma 111.17747912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.286155 0.197256 0.339594 1.0000\n Fe Fe2 1.0 0.713845 0.802744 0.660406 1.0000\n Fe Fe3 1.0 0.5823319999999998 0.737176 0.839939 1.0000\n Fe Fe4 1.0 0.13115500000000002 0.914942 0.241861 1.0000\n Fe Fe5 1.0 0.417668 0.262824 0.16006100000000004 1.0000\n Fe Fe6 1.0 0.868845 0.085058 0.758139 1.0000\n C C1 1.0 0.71806 0.910682 0.553318 1.0000\n C C2 1.0 0.28194000000000013 0.089318 0.446682 1.0000\n C C3 1.0 0.106811 0.811766 0.119588 1.0000\n C C4 1.0 0.6469309999999999 0.569841 0.873496 1.0000\n C C5 1.0 0.353069 0.430159 0.126504 1.0000\n C C6 1.0 0.14341499999999993 0.172207 0.7356910000000001 1.0000\n C C7 1.0 0.856585 0.827793 0.264309 1.0000\n C C8 1.0 0.9071739999999999 0.726242 0.619143 1.0000\n C C9 1.0 0.301951 0.622023 0.823683 1.0000\n C C10 1.0 0.203517 0.777137 0.31567 1.0000\n C C11 1.0 0.594736 0.824362 0.965942 1.0000\n C C12 1.0 0.698049 0.37797700000000006 0.176317 1.0000\n C C13 1.0 0.796483 0.222863 0.68433 1.0000\n C C14 1.0 0.495418 0.626906 0.619695 1.0000\n C C15 1.0 0.40526399999999996 0.175638 0.034058 1.0000\n C C16 1.0 0.5045819999999999 0.373094 0.380305 1.0000\n C C17 1.0 0.8931889999999998 0.188234 0.880412 1.0000\n C C18 1.0 0.09282599999999999 0.273758 0.380857 1.0000\n S S1 1.0 0.472606 0.077524 0.250637 1.0000\n S S2 1.0 0.527394 0.922476 0.749363 1.0000\n S S3 1.0 0.9166820000000001 0.8735410000000001 0.8136380000000001 1.0000\n S S4 1.0 0.083318 0.126459 0.186362 1.0000\n O O1 1.0 0.08696399999999999 0.74988 0.037859 1.0000\n O O2 1.0 0.683405 0.463027 0.896962 1.0000\n O O3 1.0 0.248901 0.685997 0.35729599999999995 1.0000\n O O4 1.0 0.318353 0.231689 0.724346 1.0000\n O O5 1.0 0.284005 0.025559000000000002 0.519704 1.0000\n O O6 1.0 0.969232 0.3214679999999999 0.40796199999999994 1.0000\n O O7 1.0 0.875764 0.450762 0.185594 1.0000\n O O8 1.0 0.31659499999999996 0.536973 0.103038 1.0000\n O O9 1.0 0.609402 0.88386 0.04792 1.0000\n O O10 1.0 0.12423600000000003 0.549238 0.814406 1.0000\n O O11 1.0 0.9130359999999997 0.25012 0.962141 1.0000\n O O12 1.0 0.390598 0.11614000000000001 0.95208 1.0000\n O O13 1.0 0.64455 0.486757 0.41211 1.0000\n O O14 1.0 0.6816469999999999 0.768311 0.275654 1.0000\n O O15 1.0 0.7510989999999999 0.314003 0.642704 1.0000\n O O16 1.0 0.35545 0.513243 0.58789 1.0000\n O O17 1.0 0.03076799999999999 0.678532 0.592038 1.0000\n O O18 1.0 0.715995 0.9744410000000001 0.48029599999999995 1.0000\n Np Np1 1.0 0.2309520840000001 0.20892844200000002 0.47618926800000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e160a09e-bb52-4ed3-bb4b-144dd49c1e1d", "mp_id": "mp-1520090", "action_prompt": "Insert a O atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.55 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiLaFe4O12\n_chemical_formula_sum \"Li1 La1 Fe4 O12\"\n_cell_length_a 5.25865836\n_cell_length_b 5.25865836\n_cell_length_c 7.74007929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18608768000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008160600000000035 0.9991839400000001 0.0 1.0000\n La La1 1.0 0.51215441 0.48784559000000005 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.50201675 0.0015864899999999999 0.23228926 1.0000\n Fe Fe2 1.0 0.50201675 0.0015864899999999999 0.76771074 1.0000\n Fe Fe3 1.0 0.99841351 0.49798324999999993 0.76771074 1.0000\n Fe Fe4 1.0 0.99841351 0.49798324999999993 0.23228926 1.0000\n O O1 1.0 0.28909686 0.29248252 0.24950037 1.0000\n O O2 1.0 0.70751748 0.71090314 0.24950037 1.0000\n O O3 1.0 0.70751748 0.71090314 0.75049963 1.0000\n O O4 1.0 0.28909686 0.29248252 0.75049963 1.0000\n O O5 1.0 0.20160412999999996 0.79839587 0.18299542 1.0000\n O O6 1.0 0.77942324 0.22057676000000004 0.30460463 1.0000\n O O7 1.0 0.77942324 0.22057676000000004 0.69539537 1.0000\n O O8 1.0 0.20160412999999996 0.79839587 0.81700458 1.0000\n O O9 1.0 0.6098928 0.06014938 0.0 1.0000\n O O10 1.0 0.45847853999999993 0.97323635 0.49999999999999994 1.0000\n O O11 1.0 0.9398506199999999 0.39010720000000004 0.0 1.0000\n O O12 1.0 0.02676365 0.54152146 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiLaFe4O13\n_chemical_formula_sum \"Li1 La1 Fe4 O13\"\n_cell_length_a 5.25865836\n_cell_length_b 5.25865836\n_cell_length_c 7.74007929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18608768000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008160600000000035 0.9991839400000001 0.0 1.0000\n La La1 1.0 0.51215441 0.48784559000000005 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.50201675 0.0015864899999999999 0.23228926 1.0000\n Fe Fe2 1.0 0.50201675 0.0015864899999999999 0.76771074 1.0000\n Fe Fe3 1.0 0.99841351 0.49798324999999993 0.76771074 1.0000\n Fe Fe4 1.0 0.99841351 0.49798324999999993 0.23228926 1.0000\n O O1 1.0 0.28909686 0.29248252 0.24950037 1.0000\n O O2 1.0 0.70751748 0.71090314 0.24950037 1.0000\n O O3 1.0 0.70751748 0.71090314 0.75049963 1.0000\n O O4 1.0 0.28909686 0.29248252 0.75049963 1.0000\n O O5 1.0 0.20160412999999996 0.79839587 0.18299542 1.0000\n O O6 1.0 0.77942324 0.22057676000000004 0.30460463 1.0000\n O O7 1.0 0.77942324 0.22057676000000004 0.69539537 1.0000\n O O8 1.0 0.20160412999999996 0.79839587 0.81700458 1.0000\n O O9 1.0 0.6098928 0.06014938 0.0 1.0000\n O O10 1.0 0.45847853999999993 0.97323635 0.49999999999999994 1.0000\n O O11 1.0 0.9398506199999999 0.39010720000000004 0.0 1.0000\n O O12 1.0 0.02676365 0.54152146 0.49999999999999994 1.0000\n O O13 1.0 0.89689079553 0.57229229161 0.58685532087 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc2f753c-862f-4cd9-8ed6-717b88842f3d", "mp_id": "mp-760196", "action_prompt": "Insert a C atom in the line between atoms at indices 4 and 38, and the inserted atom must be 0.50 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr8O8F32\n_chemical_formula_sum \"Cr8 O8 F32\"\n_cell_length_a 16.88848\n_cell_length_b 5.548289\n_cell_length_c 8.06305272\n_cell_angle_alpha 89.13883818\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.141837 0.731487 0.990895 1.0000\n Cr Cr2 1.0 0.611114 0.749076 0.90757 1.0000\n Cr Cr3 1.0 0.3581630000000001 0.731487 0.490895 1.0000\n Cr Cr4 1.0 0.8888860000000003 0.749076 0.40757 1.0000\n Cr Cr5 1.0 0.11111400000000005 0.250924 0.59243 1.0000\n Cr Cr6 1.0 0.6418370000000001 0.268513 0.509105 1.0000\n Cr Cr7 1.0 0.388886 0.250924 0.09243 1.0000\n Cr Cr8 1.0 0.858163 0.268513 0.009105 1.0000\n O O1 1.0 0.920769 0.90146 0.554751 1.0000\n O O2 1.0 0.579231 0.90146 0.054751 1.0000\n O O3 1.0 0.3635880000000001 0.564356 0.648415 1.0000\n O O4 1.0 0.13641200000000006 0.564356 0.14841500000000002 1.0000\n O O5 1.0 0.863588 0.435644 0.851585 1.0000\n O O6 1.0 0.636412 0.435644 0.351585 1.0000\n O O7 1.0 0.420769 0.09854 0.945249 1.0000\n O O8 1.0 0.079231 0.09854 0.445249 1.0000\n F F1 1.0 0.650526 0.9747090000000002 0.771296 1.0000\n F F2 1.0 0.849474 0.9747090000000002 0.271296 1.0000\n F F3 1.0 0.871691 0.9809840000000002 0.926036 1.0000\n F F4 1.0 0.6283090000000003 0.9809840000000002 0.426036 1.0000\n F F5 1.0 0.24264600000000003 0.802539 0.970414 1.0000\n F F6 1.0 0.257354 0.802539 0.470414 1.0000\n F F7 1.0 0.044574 0.745826 0.915401 1.0000\n F F8 1.0 0.530283 0.735823 0.770678 1.0000\n F F9 1.0 0.45542600000000016 0.745826 0.415401 1.0000\n F F10 1.0 0.9697170000000002 0.735823 0.270678 1.0000\n F F11 1.0 0.7098040000000003 0.6895240000000001 0.961588 1.0000\n F F12 1.0 0.790196 0.6895240000000001 0.461588 1.0000\n F F13 1.0 0.08850100000000002 0.547214 0.5280130000000001 1.0000\n F F14 1.0 0.411499 0.547214 0.028013 1.0000\n F F15 1.0 0.160289 0.51798 0.831206 1.0000\n F F16 1.0 0.660289 0.48202 0.668794 1.0000\n F F17 1.0 0.339711 0.51798 0.331206 1.0000\n F F18 1.0 0.839711 0.48202 0.168794 1.0000\n F F19 1.0 0.588501 0.4527860000000001 0.971987 1.0000\n F F20 1.0 0.911499 0.4527860000000001 0.471987 1.0000\n F F21 1.0 0.209804 0.310476 0.538412 1.0000\n F F22 1.0 0.290196 0.310476 0.038412 1.0000\n F F23 1.0 0.030283 0.264177 0.729322 1.0000\n F F24 1.0 0.544574 0.254174 0.584599 1.0000\n F F25 1.0 0.469717 0.264177 0.229322 1.0000\n F F26 1.0 0.9554260000000001 0.254174 0.084599 1.0000\n F F27 1.0 0.7426460000000003 0.19746100000000003 0.529586 1.0000\n F F28 1.0 0.757354 0.19746100000000003 0.029586 1.0000\n F F29 1.0 0.371691 0.01901600000000001 0.573964 1.0000\n F F30 1.0 0.128309 0.01901600000000001 0.073964 1.0000\n F F31 1.0 0.150526 0.025290999999999994 0.728704 1.0000\n F F32 1.0 0.349474 0.025291 0.228704 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr8O8F32C\n_chemical_formula_sum \"Cr8 O8 F32 C1\"\n_cell_length_a 16.88848\n_cell_length_b 5.548289\n_cell_length_c 8.06305272\n_cell_angle_alpha 89.13883818\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.141837 0.731487 0.990895 1.0000\n Cr Cr2 1.0 0.611114 0.749076 0.90757 1.0000\n Cr Cr3 1.0 0.3581630000000001 0.731487 0.490895 1.0000\n Cr Cr4 1.0 0.8888860000000003 0.749076 0.40757 1.0000\n Cr Cr5 1.0 0.11111400000000005 0.250924 0.59243 1.0000\n Cr Cr6 1.0 0.6418370000000001 0.268513 0.509105 1.0000\n Cr Cr7 1.0 0.388886 0.250924 0.09243 1.0000\n Cr Cr8 1.0 0.858163 0.268513 0.009105 1.0000\n O O1 1.0 0.920769 0.90146 0.554751 1.0000\n O O2 1.0 0.579231 0.90146 0.054751 1.0000\n O O3 1.0 0.3635880000000001 0.564356 0.648415 1.0000\n O O4 1.0 0.13641200000000006 0.564356 0.14841500000000002 1.0000\n O O5 1.0 0.863588 0.435644 0.851585 1.0000\n O O6 1.0 0.636412 0.435644 0.351585 1.0000\n O O7 1.0 0.420769 0.09854 0.945249 1.0000\n O O8 1.0 0.079231 0.09854 0.445249 1.0000\n F F1 1.0 0.650526 0.9747090000000002 0.771296 1.0000\n F F2 1.0 0.849474 0.9747090000000002 0.271296 1.0000\n F F3 1.0 0.871691 0.9809840000000002 0.926036 1.0000\n F F4 1.0 0.6283090000000003 0.9809840000000002 0.426036 1.0000\n F F5 1.0 0.24264600000000003 0.802539 0.970414 1.0000\n F F6 1.0 0.257354 0.802539 0.470414 1.0000\n F F7 1.0 0.044574 0.745826 0.915401 1.0000\n F F8 1.0 0.530283 0.735823 0.770678 1.0000\n F F9 1.0 0.45542600000000016 0.745826 0.415401 1.0000\n F F10 1.0 0.9697170000000002 0.735823 0.270678 1.0000\n F F11 1.0 0.7098040000000003 0.6895240000000001 0.961588 1.0000\n F F12 1.0 0.790196 0.6895240000000001 0.461588 1.0000\n F F13 1.0 0.08850100000000002 0.547214 0.5280130000000001 1.0000\n F F14 1.0 0.411499 0.547214 0.028013 1.0000\n F F15 1.0 0.160289 0.51798 0.831206 1.0000\n F F16 1.0 0.660289 0.48202 0.668794 1.0000\n F F17 1.0 0.339711 0.51798 0.331206 1.0000\n F F18 1.0 0.839711 0.48202 0.168794 1.0000\n F F19 1.0 0.588501 0.4527860000000001 0.971987 1.0000\n F F20 1.0 0.911499 0.4527860000000001 0.471987 1.0000\n F F21 1.0 0.209804 0.310476 0.538412 1.0000\n F F22 1.0 0.290196 0.310476 0.038412 1.0000\n F F23 1.0 0.030283 0.264177 0.729322 1.0000\n F F24 1.0 0.544574 0.254174 0.584599 1.0000\n F F25 1.0 0.469717 0.264177 0.229322 1.0000\n F F26 1.0 0.9554260000000001 0.254174 0.084599 1.0000\n F F27 1.0 0.7426460000000003 0.19746100000000003 0.529586 1.0000\n F F28 1.0 0.757354 0.19746100000000003 0.029586 1.0000\n F F29 1.0 0.371691 0.01901600000000001 0.573964 1.0000\n F F30 1.0 0.128309 0.01901600000000001 0.073964 1.0000\n F F31 1.0 0.150526 0.025290999999999994 0.728704 1.0000\n F F32 1.0 0.349474 0.025291 0.228704 1.0000\n C C1 1.0 0.08823882700000003 0.254674599 0.631170436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08f1b165-a56c-4200-b43b-132fa188dd2b", "mp_id": "mp-768946", "action_prompt": "Insert a Pr atom in the line between atoms at indices 13 and 14, and the inserted atom must be 0.67 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16\n_chemical_formula_sum \"Li8 Cr6 Co2 O16\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16Pr\n_chemical_formula_sum \"Li8 Cr6 Co2 O16 Pr1\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n Pr Pr1 1.0 0.6351085610000001 0.250152429 0.6843214479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6224a3db-a76d-434c-a726-7bab5238ddb6", "mp_id": "mp-558325", "action_prompt": "Insert a Se atom in the line between atoms at indices 5 and 14, and the inserted atom must be 1.31 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2YNb5O15\n_chemical_formula_sum \"K2 Y1 Nb5 O15\"\n_cell_length_a 9.35185659\n_cell_length_b 9.351856590000002\n_cell_length_c 3.975101\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.88706881\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2980569999999999 0.701943 0.0 1.0000\n K K2 1.0 0.7019429999999999 0.298057 0.0 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.31833 0.05939099999999999 0.49999999999999994 1.0000\n Nb Nb2 1.0 0.059390999999999965 0.31833 0.49999999999999994 1.0000\n Nb Nb3 1.0 0.6816700000000001 0.9406090000000001 0.49999999999999994 1.0000\n Nb Nb4 1.0 0.9406089999999999 0.68167 0.49999999999999994 1.0000\n Nb Nb5 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.127325 0.127325 0.49999999999999994 1.0000\n O O2 1.0 0.16139300000000006 0.838607 0.49999999999999994 1.0000\n O O3 1.0 0.272737 0.457589 0.49999999999999994 1.0000\n O O4 1.0 0.8386069999999998 0.161393 0.49999999999999994 1.0000\n O O5 1.0 0.8726749999999999 0.872675 0.49999999999999994 1.0000\n O O6 1.0 0.279295 0.047579 0.0 1.0000\n O O7 1.0 0.720705 0.952421 0.0 1.0000\n O O8 1.0 0.542411 0.727263 0.49999999999999994 1.0000\n O O9 1.0 0.04757899999999999 0.279295 0.0 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O11 1.0 0.457589 0.272737 0.49999999999999994 1.0000\n O O12 1.0 0.952421 0.7207049999999999 0.0 1.0000\n O O13 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n O O14 1.0 0.727263 0.542411 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2YNb5O15Se\n_chemical_formula_sum \"K2 Y1 Nb5 O15 Se1\"\n_cell_length_a 9.35185659\n_cell_length_b 9.351856590000002\n_cell_length_c 3.975101\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.88706881\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2980569999999999 0.701943 0.0 1.0000\n K K2 1.0 0.7019429999999999 0.298057 0.0 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.31833 0.05939099999999999 0.49999999999999994 1.0000\n Nb Nb2 1.0 0.059390999999999965 0.31833 0.49999999999999994 1.0000\n Nb Nb3 1.0 0.6816700000000001 0.9406090000000001 0.49999999999999994 1.0000\n Nb Nb4 1.0 0.9406089999999999 0.68167 0.49999999999999994 1.0000\n Nb Nb5 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.127325 0.127325 0.49999999999999994 1.0000\n O O2 1.0 0.16139300000000006 0.838607 0.49999999999999994 1.0000\n O O3 1.0 0.272737 0.457589 0.49999999999999994 1.0000\n O O4 1.0 0.8386069999999998 0.161393 0.49999999999999994 1.0000\n O O5 1.0 0.8726749999999999 0.872675 0.49999999999999994 1.0000\n O O6 1.0 0.279295 0.047579 0.0 1.0000\n O O7 1.0 0.720705 0.952421 0.0 1.0000\n O O8 1.0 0.542411 0.727263 0.49999999999999994 1.0000\n O O9 1.0 0.04757899999999999 0.279295 0.0 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O11 1.0 0.457589 0.272737 0.49999999999999994 1.0000\n O O12 1.0 0.952421 0.7207049999999999 0.0 1.0000\n O O13 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n O O14 1.0 0.727263 0.542411 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Se Se1 1.0 0.70696468 0.948263176 0.176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34ef9561-84da-4cff-a113-39a0ba258937", "mp_id": "mp-1029063", "action_prompt": "Insert a Na atom in the line between atoms at indices 4 and 6, and the inserted atom must be 7.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo2W2Se2S4\n_chemical_formula_sum \"Te2 Mo2 W2 Se2 S4\"\n_cell_length_a 3.30870784\n_cell_length_b 3.3087078400000003\n_cell_length_c 37.645413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333299999999993 0.666667 0.708662 1.0000\n Te Te2 1.0 0.33333299999999993 0.666667 0.60641 1.0000\n Mo Mo1 1.0 0.33333299999999993 0.666667 0.4696449999999999 1.0000\n Mo Mo2 1.0 0.6666669999999998 0.333333 0.281814 1.0000\n W W1 1.0 0.33333299999999993 0.666667 0.09392 1.0000\n W W2 1.0 0.6666669999999998 0.333333 0.657564 1.0000\n Se Se1 1.0 0.33333299999999993 0.666667 0.326438 1.0000\n Se Se2 1.0 0.33333299999999993 0.666667 0.23716599999999996 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.053181 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.429069 1.0000\n S S3 1.0 0.6666669999999998 0.333333 0.134656 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.510224 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo2W2Se2S4Na\n_chemical_formula_sum \"Te2 Mo2 W2 Se2 S4 Na1\"\n_cell_length_a 3.30870784\n_cell_length_b 3.3087078400000003\n_cell_length_c 37.645413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333299999999993 0.666667 0.708662 1.0000\n Te Te2 1.0 0.33333299999999993 0.666667 0.60641 1.0000\n Mo Mo1 1.0 0.33333299999999993 0.666667 0.4696449999999999 1.0000\n Mo Mo2 1.0 0.6666669999999998 0.333333 0.281814 1.0000\n W W1 1.0 0.33333299999999993 0.666667 0.09392 1.0000\n W W2 1.0 0.6666669999999998 0.333333 0.657564 1.0000\n Se Se1 1.0 0.33333299999999993 0.666667 0.326438 1.0000\n Se Se2 1.0 0.33333299999999993 0.666667 0.23716599999999996 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.053181 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.429069 1.0000\n S S3 1.0 0.6666669999999998 0.333333 0.134656 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.510224 1.0000\n Na Na1 1.0 0.33333299999999993 0.666667 0.299233394 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7288b48-1cbe-4274-b978-04245c22c666", "mp_id": "mp-22850", "action_prompt": "Insert a Ni atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.27 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ru4Cl12\n_chemical_formula_sum \"Ru4 Cl12\"\n_cell_length_a 5.67615011\n_cell_length_b 6.23663128\n_cell_length_c 10.767188719999998\n_cell_angle_alpha 89.99988935\n_cell_angle_beta 89.99997873999999\n_cell_angle_gamma 90.16930695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0002802500000000002 0.25340963 0.25 1.0000\n Ru Ru2 1.0 0.49984813 0.74662116 0.75 1.0000\n Ru Ru3 1.0 0.50015424 0.25337945999999995 0.249999 1.0000\n Ru Ru4 1.0 0.99973195 0.7465988399999999 0.750001 1.0000\n Cl Cl1 1.0 0.7487321600000001 0.44481182 0.750001 1.0000\n Cl Cl2 1.0 0.24933861000000004 0.59565277 0.59865587 1.0000\n Cl Cl3 1.0 0.74925032 0.9516418399999999 0.249999 1.0000\n Cl Cl4 1.0 0.24974106 0.10217311999999999 0.40135758000000005 1.0000\n Cl Cl5 1.0 0.24933861000000004 0.59565377 0.90134513 1.0000\n Cl Cl6 1.0 0.24974106 0.10217311999999999 0.09864142 1.0000\n Cl Cl7 1.0 0.7506633300000001 0.4043733899999999 0.4013193 1.0000\n Cl Cl8 1.0 0.75024513 0.8977855399999999 0.9013881 1.0000\n Cl Cl9 1.0 0.25127608 0.55516809 0.25 1.0000\n Cl Cl10 1.0 0.2507496 0.04839850999999999 0.75 1.0000\n Cl Cl11 1.0 0.75066433 0.4043733899999999 0.0986797 1.0000\n Cl Cl12 1.0 0.75024513 0.8977855399999999 0.5986129 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ru4Cl12Ni\n_chemical_formula_sum \"Ru4 Cl12 Ni1\"\n_cell_length_a 5.67615011\n_cell_length_b 6.23663128\n_cell_length_c 10.767188719999998\n_cell_angle_alpha 89.99988935\n_cell_angle_beta 89.99997873999999\n_cell_angle_gamma 90.16930695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0002802500000000002 0.25340963 0.25 1.0000\n Ru Ru2 1.0 0.49984813 0.74662116 0.75 1.0000\n Ru Ru3 1.0 0.50015424 0.25337945999999995 0.249999 1.0000\n Ru Ru4 1.0 0.99973195 0.7465988399999999 0.750001 1.0000\n Cl Cl1 1.0 0.7487321600000001 0.44481182 0.750001 1.0000\n Cl Cl2 1.0 0.24933861000000004 0.59565277 0.59865587 1.0000\n Cl Cl3 1.0 0.74925032 0.9516418399999999 0.249999 1.0000\n Cl Cl4 1.0 0.24974106 0.10217311999999999 0.40135758000000005 1.0000\n Cl Cl5 1.0 0.24933861000000004 0.59565377 0.90134513 1.0000\n Cl Cl6 1.0 0.24974106 0.10217311999999999 0.09864142 1.0000\n Cl Cl7 1.0 0.7506633300000001 0.4043733899999999 0.4013193 1.0000\n Cl Cl8 1.0 0.75024513 0.8977855399999999 0.9013881 1.0000\n Cl Cl9 1.0 0.25127608 0.55516809 0.25 1.0000\n Cl Cl10 1.0 0.2507496 0.04839850999999999 0.75 1.0000\n Cl Cl11 1.0 0.75066433 0.4043733899999999 0.0986797 1.0000\n Cl Cl12 1.0 0.75024513 0.8977855399999999 0.5986129 1.0000\n Ni Ni1 1.0 0.13424070496999999 0.17219562413 0.16872044254 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "522c4526-35e6-4935-be1d-7fbaad1d8110", "mp_id": "mp-674343", "action_prompt": "Insert a La atom in the line between atoms at indices 20 and 31, and the inserted atom must be 9.85 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti10Cu7S20\n_chemical_formula_sum \"Ti10 Cu7 S20\"\n_cell_length_a 6.66552105\n_cell_length_b 6.66552105\n_cell_length_c 29.648604719999998\n_cell_angle_alpha 81.87447903999998\n_cell_angle_beta 81.87447903999998\n_cell_angle_gamma 29.905861820000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.002904999999999922 0.0029050000000000117 0.99899 1.0000\n Ti Ti2 1.0 0.49922300000000014 0.49922299999999975 0.8999200000000002 1.0000\n Ti Ti3 1.0 0.0022530000000000328 0.0022530000000000085 0.80023 1.0000\n Ti Ti4 1.0 0.4977580000000001 0.49775799999999976 0.6995710000000004 1.0000\n Ti Ti5 1.0 0.5021159999999998 0.5021160000000001 0.500477 1.0000\n Ti Ti6 1.0 0.9999080000000005 0.9999079999999999 0.600102 1.0000\n Ti Ti7 1.0 0.99779 0.99779 0.399649 1.0000\n Ti Ti8 1.0 0.4999790000000001 0.49997899999999984 0.300188 1.0000\n Ti Ti9 1.0 0.0017649999999999949 0.0017650000000000046 0.200342 1.0000\n Ti Ti10 1.0 0.5015670000000003 0.501567 0.099981 1.0000\n Cu Cu1 1.0 0.7108270000000001 0.710827 0.6850170000000001 1.0000\n Cu Cu2 1.0 0.7887709999999999 0.7887709999999998 0.814972 1.0000\n Cu Cu3 1.0 0.21075200000000013 0.21075199999999988 0.385053 1.0000\n Cu Cu4 1.0 0.28907700000000003 0.289077 0.514965 1.0000\n Cu Cu5 1.0 0.7874010000000002 0.7874009999999997 0.216465 1.0000\n Cu Cu6 1.0 0.28604599999999997 0.286046 0.11411700000000002 1.0000\n Cu Cu7 1.0 0.7876670000000002 0.7876669999999998 0.012682 1.0000\n S S1 1.0 0.3826540000000002 0.38265399999999994 0.973283 1.0000\n S S2 1.0 0.885902 0.8859019999999999 0.8743950000000001 1.0000\n S S3 1.0 0.11062300000000017 0.11062299999999987 0.92592 1.0000\n S S4 1.0 0.38362999999999997 0.3836299999999998 0.7732810000000003 1.0000\n S S5 1.0 0.6150539999999999 0.6150539999999998 0.8262100000000001 1.0000\n S S6 1.0 0.8844330000000004 0.8844329999999998 0.674166 1.0000\n S S7 1.0 0.11608500000000005 0.116085 0.726701 1.0000\n S S8 1.0 0.38650900000000005 0.38650899999999994 0.574814 1.0000\n S S9 1.0 0.613466 0.613466 0.625168 1.0000\n S S10 1.0 0.8836510000000004 0.8836509999999995 0.473264 1.0000\n S S11 1.0 0.11556899999999994 0.11556899999999998 0.5258710000000001 1.0000\n S S12 1.0 0.3843710000000001 0.3843709999999999 0.374155 1.0000\n S S13 1.0 0.6162979999999999 0.616298 0.4267230000000002 1.0000\n S S14 1.0 0.8868140000000004 0.886814 0.275182 1.0000\n S S15 1.0 0.11334100000000007 0.11334099999999994 0.32522 1.0000\n S S16 1.0 0.3823460000000001 0.382346 0.174857 1.0000\n S S17 1.0 0.6146270000000005 0.6146269999999998 0.225483 1.0000\n S S18 1.0 0.8826270000000005 0.882627 0.07406900000000002 1.0000\n S S19 1.0 0.11358800000000005 0.11358799999999994 0.125872 1.0000\n S S20 1.0 0.6146030000000001 0.6146029999999998 0.025849000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti10Cu7S20La\n_chemical_formula_sum \"Ti10 Cu7 S20 La1\"\n_cell_length_a 6.66552105\n_cell_length_b 6.66552105\n_cell_length_c 29.648604719999998\n_cell_angle_alpha 81.87447903999998\n_cell_angle_beta 81.87447903999998\n_cell_angle_gamma 29.905861820000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.002904999999999922 0.0029050000000000117 0.99899 1.0000\n Ti Ti2 1.0 0.49922300000000014 0.49922299999999975 0.8999200000000002 1.0000\n Ti Ti3 1.0 0.0022530000000000328 0.0022530000000000085 0.80023 1.0000\n Ti Ti4 1.0 0.4977580000000001 0.49775799999999976 0.6995710000000004 1.0000\n Ti Ti5 1.0 0.5021159999999998 0.5021160000000001 0.500477 1.0000\n Ti Ti6 1.0 0.9999080000000005 0.9999079999999999 0.600102 1.0000\n Ti Ti7 1.0 0.99779 0.99779 0.399649 1.0000\n Ti Ti8 1.0 0.4999790000000001 0.49997899999999984 0.300188 1.0000\n Ti Ti9 1.0 0.0017649999999999949 0.0017650000000000046 0.200342 1.0000\n Ti Ti10 1.0 0.5015670000000003 0.501567 0.099981 1.0000\n Cu Cu1 1.0 0.7108270000000001 0.710827 0.6850170000000001 1.0000\n Cu Cu2 1.0 0.7887709999999999 0.7887709999999998 0.814972 1.0000\n Cu Cu3 1.0 0.21075200000000013 0.21075199999999988 0.385053 1.0000\n Cu Cu4 1.0 0.28907700000000003 0.289077 0.514965 1.0000\n Cu Cu5 1.0 0.7874010000000002 0.7874009999999997 0.216465 1.0000\n Cu Cu6 1.0 0.28604599999999997 0.286046 0.11411700000000002 1.0000\n Cu Cu7 1.0 0.7876670000000002 0.7876669999999998 0.012682 1.0000\n S S1 1.0 0.3826540000000002 0.38265399999999994 0.973283 1.0000\n S S2 1.0 0.885902 0.8859019999999999 0.8743950000000001 1.0000\n S S3 1.0 0.11062300000000017 0.11062299999999987 0.92592 1.0000\n S S4 1.0 0.38362999999999997 0.3836299999999998 0.7732810000000003 1.0000\n S S5 1.0 0.6150539999999999 0.6150539999999998 0.8262100000000001 1.0000\n S S6 1.0 0.8844330000000004 0.8844329999999998 0.674166 1.0000\n S S7 1.0 0.11608500000000005 0.116085 0.726701 1.0000\n S S8 1.0 0.38650900000000005 0.38650899999999994 0.574814 1.0000\n S S9 1.0 0.613466 0.613466 0.625168 1.0000\n S S10 1.0 0.8836510000000004 0.8836509999999995 0.473264 1.0000\n S S11 1.0 0.11556899999999994 0.11556899999999998 0.5258710000000001 1.0000\n S S12 1.0 0.3843710000000001 0.3843709999999999 0.374155 1.0000\n S S13 1.0 0.6162979999999999 0.616298 0.4267230000000002 1.0000\n S S14 1.0 0.8868140000000004 0.886814 0.275182 1.0000\n S S15 1.0 0.11334100000000007 0.11334099999999994 0.32522 1.0000\n S S16 1.0 0.3823460000000001 0.382346 0.174857 1.0000\n S S17 1.0 0.6146270000000005 0.6146269999999998 0.225483 1.0000\n S S18 1.0 0.8826270000000005 0.882627 0.07406900000000002 1.0000\n S S19 1.0 0.11358800000000005 0.11358799999999994 0.125872 1.0000\n S S20 1.0 0.6146030000000001 0.6146029999999998 0.025849000000000004 1.0000\n La La1 1.0 0.19631972300000008 0.19631972299999984 0.46277472700000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e72d764-93c0-4be5-9b57-cd032f599a28", "mp_id": "mp-1112428", "action_prompt": "Insert a Po atom in the line between atoms at indices 2 and 4, and the inserted atom must be 1.00 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2EuAuCl6\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2EuAuCl6Po\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6 Po1\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n Po Po1 1.0 0.031146060000000003 0.09185394 0.03114606 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df7bc3c4-c0a1-4aa2-b80c-7fc95dc770d9", "mp_id": "mp-752482", "action_prompt": "Insert a Re atom in the line between atoms at indices 23 and 16, and the inserted atom must be 1.46 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V6F20\n_chemical_formula_sum \"Li2 V6 F20\"\n_cell_length_a 6.564161\n_cell_length_b 7.45816\n_cell_length_c 7.88365\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.317185 0.0 0.25 1.0000\n Li Li2 1.0 0.682815 0.0 0.75 1.0000\n V V1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n V V2 1.0 0.5 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.234928 0.49999999999999994 1.0000\n V V4 1.0 0.0 0.234928 0.0 1.0000\n V V5 1.0 0.0 0.765072 0.49999999999999994 1.0000\n V V6 1.0 0.0 0.765072 0.0 1.0000\n F F1 1.0 0.46131000000000016 0.49999999999999994 0.75 1.0000\n F F2 1.0 0.53869 0.49999999999999994 0.25 1.0000\n F F3 1.0 0.0 0.49999999999999994 0.0 1.0000\n F F4 1.0 0.301402 0.3011460000000002 0.028931 1.0000\n F F5 1.0 0.6985980000000003 0.3011460000000002 0.971069 1.0000\n F F6 1.0 0.301402 0.3011460000000002 0.471069 1.0000\n F F7 1.0 0.6985980000000003 0.3011460000000002 0.5289310000000004 1.0000\n F F8 1.0 0.9521750000000001 0.231167 0.25 1.0000\n F F9 1.0 0.047825 0.231167 0.75 1.0000\n F F10 1.0 0.1661100000000001 0.0 0.449599 1.0000\n F F11 1.0 0.83389 0.0 0.550401 1.0000\n F F12 1.0 0.1661100000000001 0.0 0.050401 1.0000\n F F13 1.0 0.83389 0.0 0.9495990000000003 1.0000\n F F14 1.0 0.047825 0.7688330000000003 0.75 1.0000\n F F15 1.0 0.9521750000000001 0.7688330000000003 0.25 1.0000\n F F16 1.0 0.301402 0.698854 0.028931 1.0000\n F F17 1.0 0.6985980000000003 0.698854 0.971069 1.0000\n F F18 1.0 0.301402 0.698854 0.471069 1.0000\n F F19 1.0 0.6985980000000003 0.698854 0.5289310000000004 1.0000\n F F20 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V6F20Re\n_chemical_formula_sum \"Li2 V6 F20 Re1\"\n_cell_length_a 6.564161\n_cell_length_b 7.45816\n_cell_length_c 7.88365\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.317185 0.0 0.25 1.0000\n Li Li2 1.0 0.682815 0.0 0.75 1.0000\n V V1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n V V2 1.0 0.5 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.234928 0.49999999999999994 1.0000\n V V4 1.0 0.0 0.234928 0.0 1.0000\n V V5 1.0 0.0 0.765072 0.49999999999999994 1.0000\n V V6 1.0 0.0 0.765072 0.0 1.0000\n F F1 1.0 0.46131000000000016 0.49999999999999994 0.75 1.0000\n F F2 1.0 0.53869 0.49999999999999994 0.25 1.0000\n F F3 1.0 0.0 0.49999999999999994 0.0 1.0000\n F F4 1.0 0.301402 0.3011460000000002 0.028931 1.0000\n F F5 1.0 0.6985980000000003 0.3011460000000002 0.971069 1.0000\n F F6 1.0 0.301402 0.3011460000000002 0.471069 1.0000\n F F7 1.0 0.6985980000000003 0.3011460000000002 0.5289310000000004 1.0000\n F F8 1.0 0.9521750000000001 0.231167 0.25 1.0000\n F F9 1.0 0.047825 0.231167 0.75 1.0000\n F F10 1.0 0.1661100000000001 0.0 0.449599 1.0000\n F F11 1.0 0.83389 0.0 0.550401 1.0000\n F F12 1.0 0.1661100000000001 0.0 0.050401 1.0000\n F F13 1.0 0.83389 0.0 0.9495990000000003 1.0000\n F F14 1.0 0.047825 0.7688330000000003 0.75 1.0000\n F F15 1.0 0.9521750000000001 0.7688330000000003 0.25 1.0000\n F F16 1.0 0.301402 0.698854 0.028931 1.0000\n F F17 1.0 0.6985980000000003 0.698854 0.971069 1.0000\n F F18 1.0 0.301402 0.698854 0.471069 1.0000\n F F19 1.0 0.6985980000000003 0.698854 0.5289310000000004 1.0000\n F F20 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re1 1.0 0.247390099 0.599236669 0.18251869699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "584d0417-2fcf-48f0-9f11-05f140faaec3", "mp_id": "mp-1227253", "action_prompt": "Insert a Nh atom in the line between atoms at indices 8 and 7, and the inserted atom must be 0.56 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaU3Ti8O24\n_chemical_formula_sum \"Ca1 U3 Ti8 O24\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaU3Ti8O24Nh\n_chemical_formula_sum \"Ca1 U3 Ti8 O24 Nh1\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n Nh Nh1 1.0 0.12896723199999996 0.704296488 0.267332792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9c95aa7-2359-4830-b8be-86087cfa595f", "mp_id": "mp-1523147", "action_prompt": "Insert a Cm atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.41 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrNdMgWO6\n_chemical_formula_sum \"Sr1 Nd1 Mg1 W1 O6\"\n_cell_length_a 5.64963695\n_cell_length_b 5.64963695\n_cell_length_c 5.64963695\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.7500000000000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7474129400000001 0.25258706 0.25258706 1.0000\n O O2 1.0 0.2525870600000001 0.74741294 0.74741294 1.0000\n O O3 1.0 0.7474129400000001 0.2525870599999999 0.74741294 1.0000\n O O4 1.0 0.25258706000000003 0.74741294 0.25258706 1.0000\n O O5 1.0 0.7474129400000002 0.74741294 0.25258706 1.0000\n O O6 1.0 0.2525870600000001 0.2525870599999999 0.74741294 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrNdMgWO6Cm\n_chemical_formula_sum \"Sr1 Nd1 Mg1 W1 O6 Cm1\"\n_cell_length_a 5.64963695\n_cell_length_b 5.64963695\n_cell_length_c 5.64963695\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.7500000000000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7474129400000001 0.25258706 0.25258706 1.0000\n O O2 1.0 0.2525870600000001 0.74741294 0.74741294 1.0000\n O O3 1.0 0.7474129400000001 0.2525870599999999 0.74741294 1.0000\n O O4 1.0 0.25258706000000003 0.74741294 0.25258706 1.0000\n O O5 1.0 0.7474129400000002 0.74741294 0.25258706 1.0000\n O O6 1.0 0.2525870600000001 0.2525870599999999 0.74741294 1.0000\n Cm Cm1 1.0 0.326 0.32600000000000007 0.3259999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc191656-d1ab-4bf7-b0bd-680b57d67df9", "mp_id": "mp-755164", "action_prompt": "Insert a Tc atom in the line between atoms at indices 16 and 5, and the inserted atom must be 0.32 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O11F\n_chemical_formula_sum \"Mn6 O11 F1\"\n_cell_length_a 4.51288657\n_cell_length_b 4.51288657\n_cell_length_c 8.974585\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.80731326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9927020000000001 0.007298000000000001 0.825579 1.0000\n Mn Mn2 1.0 0.0009659999999999996 0.999034 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.9927020000000001 0.007298000000000001 0.174421 1.0000\n Mn Mn4 1.0 0.519388 0.480612 0.0 1.0000\n Mn Mn5 1.0 0.496902 0.503098 0.666635 1.0000\n Mn Mn6 1.0 0.496902 0.503098 0.333365 1.0000\n O O1 1.0 0.803859 0.196141 0.664762 1.0000\n O O2 1.0 0.803859 0.196141 0.335238 1.0000\n O O3 1.0 0.8098310000000001 0.190169 0.0 1.0000\n O O4 1.0 0.305149 0.305653 0.833716 1.0000\n O O5 1.0 0.305943 0.306026 0.4999999999999999 1.0000\n O O6 1.0 0.305149 0.305653 0.166284 1.0000\n O O7 1.0 0.6943470000000002 0.694851 0.833716 1.0000\n O O8 1.0 0.693974 0.694057 0.4999999999999999 1.0000\n O O9 1.0 0.6943470000000002 0.694851 0.166284 1.0000\n O O10 1.0 0.192434 0.807566 0.665581 1.0000\n O O11 1.0 0.192434 0.807566 0.334419 1.0000\n F F1 1.0 0.199114 0.800886 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O11FTc\n_chemical_formula_sum \"Mn6 O11 F1 Tc1\"\n_cell_length_a 4.51288657\n_cell_length_b 4.51288657\n_cell_length_c 8.974585\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.80731326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9927020000000001 0.007298000000000001 0.825579 1.0000\n Mn Mn2 1.0 0.0009659999999999996 0.999034 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.9927020000000001 0.007298000000000001 0.174421 1.0000\n Mn Mn4 1.0 0.519388 0.480612 0.0 1.0000\n Mn Mn5 1.0 0.496902 0.503098 0.666635 1.0000\n Mn Mn6 1.0 0.496902 0.503098 0.333365 1.0000\n O O1 1.0 0.803859 0.196141 0.664762 1.0000\n O O2 1.0 0.803859 0.196141 0.335238 1.0000\n O O3 1.0 0.8098310000000001 0.190169 0.0 1.0000\n O O4 1.0 0.305149 0.305653 0.833716 1.0000\n O O5 1.0 0.305943 0.306026 0.4999999999999999 1.0000\n O O6 1.0 0.305149 0.305653 0.166284 1.0000\n O O7 1.0 0.6943470000000002 0.694851 0.833716 1.0000\n O O8 1.0 0.693974 0.694057 0.4999999999999999 1.0000\n O O9 1.0 0.6943470000000002 0.694851 0.166284 1.0000\n O O10 1.0 0.192434 0.807566 0.665581 1.0000\n O O11 1.0 0.192434 0.807566 0.334419 1.0000\n F F1 1.0 0.199114 0.800886 0.0 1.0000\n Tc Tc1 1.0 0.24236675200000002 0.7576332480000001 0.3342461440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67d598f0-8755-46f0-8692-9e9f7b05fafb", "mp_id": "mp-754147", "action_prompt": "Insert a Rh atom in the line between atoms at indices 18 and 3, and the inserted atom must be 1.76 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti2Co4O10\n_chemical_formula_sum \"Li4 Ti2 Co4 O10\"\n_cell_length_a 5.234374\n_cell_length_b 5.25686923\n_cell_length_c 7.757459950000001\n_cell_angle_alpha 82.4242968\n_cell_angle_beta 70.53341686\n_cell_angle_gamma 67.69116933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10195000000000023 0.500117 0.7970619999999997 1.0000\n Li Li2 1.0 0.19885399999999998 0.0009880000000000008 0.599435 1.0000\n Li Li3 1.0 0.4991060000000003 0.499796 0.9992479999999997 1.0000\n Li Li4 1.0 0.7983070000000001 0.9993440000000002 0.40338499999999994 1.0000\n Ti Ti1 1.0 0.6926269999999999 0.5054240000000001 0.6029749999999998 1.0000\n Ti Ti2 1.0 0.0022070000000001663 0.004860000000000002 0.9971289999999997 1.0000\n Co Co1 1.0 0.29951600000000006 0.49982 0.400313 1.0000\n Co Co2 1.0 0.3952649999999999 0.9996970000000002 0.20965199999999995 1.0000\n Co Co3 1.0 0.9003090000000002 0.499207 0.19988199999999992 1.0000\n Co Co4 1.0 0.6061260000000004 0.996822 0.7936439999999997 1.0000\n O O1 1.0 0.14441300000000004 0.7555070000000002 0.18775099999999997 1.0000\n O O2 1.0 0.03858700000000004 0.2607459999999999 0.407568 1.0000\n O O3 1.0 0.3473470000000001 0.7472900000000001 0.7997249999999998 1.0000\n O O4 1.0 0.5459009999999999 0.744188 0.41330999999999984 1.0000\n O O5 1.0 0.667734 0.24573100000000003 0.18781899999999999 1.0000\n O O6 1.0 0.23858400000000007 0.221269 0.997976 1.0000\n O O7 1.0 0.47462 0.27206900000000006 0.5999049999999997 1.0000\n O O8 1.0 0.7644240000000001 0.773078 0.003069 1.0000\n O O9 1.0 0.9294 0.724751 0.599478 1.0000\n O O10 1.0 0.8547219999999998 0.24929700000000002 0.800674 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti2Co4O10Rh\n_chemical_formula_sum \"Li4 Ti2 Co4 O10 Rh1\"\n_cell_length_a 5.234374\n_cell_length_b 5.25686923\n_cell_length_c 7.757459950000001\n_cell_angle_alpha 82.4242968\n_cell_angle_beta 70.53341686\n_cell_angle_gamma 67.69116933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10195000000000023 0.500117 0.7970619999999997 1.0000\n Li Li2 1.0 0.19885399999999998 0.0009880000000000008 0.599435 1.0000\n Li Li3 1.0 0.4991060000000003 0.499796 0.9992479999999997 1.0000\n Li Li4 1.0 0.7983070000000001 0.9993440000000002 0.40338499999999994 1.0000\n Ti Ti1 1.0 0.6926269999999999 0.5054240000000001 0.6029749999999998 1.0000\n Ti Ti2 1.0 0.0022070000000001663 0.004860000000000002 0.9971289999999997 1.0000\n Co Co1 1.0 0.29951600000000006 0.49982 0.400313 1.0000\n Co Co2 1.0 0.3952649999999999 0.9996970000000002 0.20965199999999995 1.0000\n Co Co3 1.0 0.9003090000000002 0.499207 0.19988199999999992 1.0000\n Co Co4 1.0 0.6061260000000004 0.996822 0.7936439999999997 1.0000\n O O1 1.0 0.14441300000000004 0.7555070000000002 0.18775099999999997 1.0000\n O O2 1.0 0.03858700000000004 0.2607459999999999 0.407568 1.0000\n O O3 1.0 0.3473470000000001 0.7472900000000001 0.7997249999999998 1.0000\n O O4 1.0 0.5459009999999999 0.744188 0.41330999999999984 1.0000\n O O5 1.0 0.667734 0.24573100000000003 0.18781899999999999 1.0000\n O O6 1.0 0.23858400000000007 0.221269 0.997976 1.0000\n O O7 1.0 0.47462 0.27206900000000006 0.5999049999999997 1.0000\n O O8 1.0 0.7644240000000001 0.773078 0.003069 1.0000\n O O9 1.0 0.9294 0.724751 0.599478 1.0000\n O O10 1.0 0.8547219999999998 0.24929700000000002 0.800674 1.0000\n Rh Rh1 1.0 0.8171843919999999 0.9598026080000003 0.4316223919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d72ddc08-8041-4f76-be96-cd8007206f55", "mp_id": "mp-1324601", "action_prompt": "Insert a Ni atom in the line between atoms at indices 19 and 74, and the inserted atom must be 3.07 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn12Si12Ag8O48\n_chemical_formula_sum \"Zn12 Si12 Ag8 O48\"\n_cell_length_a 10.43844495\n_cell_length_b 10.43844495\n_cell_length_c 10.43844495\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.25 0.375 0.125 1.0000\n Zn Zn2 1.0 0.7500000000000002 0.12499999999999989 0.37499999999999983 1.0000\n Zn Zn3 1.0 0.3750000000000001 0.125 0.25 1.0000\n Zn Zn4 1.0 0.12499999999999982 0.3749999999999999 0.7499999999999997 1.0000\n Zn Zn5 1.0 0.25000000000000006 0.8750000000000001 0.625 1.0000\n Zn Zn6 1.0 0.1249999999999999 0.24999999999999992 0.37499999999999983 1.0000\n Zn Zn7 1.0 0.625 0.2500000000000001 0.875 1.0000\n Zn Zn8 1.0 0.7500000000000002 0.6250000000000001 0.875 1.0000\n Zn Zn9 1.0 0.875 0.75 0.625 1.0000\n Zn Zn10 1.0 0.875 0.625 0.25 1.0000\n Zn Zn11 1.0 0.625 0.8750000000000001 0.7499999999999997 1.0000\n Zn Zn12 1.0 0.3750000000000001 0.75 0.125 1.0000\n Si Si1 1.0 0.12499999999999999 0.75 0.875 1.0000\n Si Si2 1.0 0.875 0.25 0.125 1.0000\n Si Si3 1.0 0.7500000000000002 0.375 0.625 1.0000\n Si Si4 1.0 0.12500000000000003 0.8750000000000001 0.25 1.0000\n Si Si5 1.0 0.25000000000000006 0.12500000000000014 0.875 1.0000\n Si Si6 1.0 0.3749999999999999 0.6249999999999999 0.7499999999999997 1.0000\n Si Si7 1.0 0.3750000000000001 0.25 0.625 1.0000\n Si Si8 1.0 0.8749999999999998 0.12499999999999986 0.7499999999999997 1.0000\n Si Si9 1.0 0.625 0.375 0.25 1.0000\n Si Si10 1.0 0.7500000000000002 0.8750000000000001 0.125 1.0000\n Si Si11 1.0 0.2499999999999998 0.6249999999999998 0.37499999999999983 1.0000\n Si Si12 1.0 0.625 0.7499999999999999 0.37499999999999983 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ag Ag5 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ag Ag7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ag Ag8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.5964450000000001 0.896127 0.369336 1.0000\n O O2 1.0 0.36933599999999994 0.5964449999999998 0.8961269999999997 1.0000\n O O3 1.0 0.272891 0.2996829999999998 0.903555 1.0000\n O O4 1.0 0.4732080000000001 0.603873 0.200317 1.0000\n O O5 1.0 0.2996829999999999 0.896127 0.026791999999999996 1.0000\n O O6 1.0 0.130664 0.02679199999999997 0.22710899999999992 1.0000\n O O7 1.0 0.36933600000000005 0.27289100000000005 0.4732080000000001 1.0000\n O O8 1.0 0.896127 0.369336 0.596445 1.0000\n O O9 1.0 0.200317 0.227109 0.596445 1.0000\n O O10 1.0 0.4732080000000001 0.369336 0.272891 1.0000\n O O11 1.0 0.896127 0.026792000000000003 0.299683 1.0000\n O O12 1.0 0.603873 0.9035550000000001 0.13066399999999992 1.0000\n O O13 1.0 0.9035550000000001 0.130664 0.603873 1.0000\n O O14 1.0 0.272891 0.47320799999999996 0.369336 1.0000\n O O15 1.0 0.5964450000000001 0.20031699999999997 0.22710899999999992 1.0000\n O O16 1.0 0.227109 0.596445 0.200317 1.0000\n O O17 1.0 0.026791999999999875 0.29968299999999976 0.8961269999999997 1.0000\n O O18 1.0 0.9035550000000001 0.272891 0.299683 1.0000\n O O19 1.0 0.02679199999999999 0.227109 0.13066399999999992 1.0000\n O O20 1.0 0.7996830000000001 0.772891 0.403555 1.0000\n O O21 1.0 0.200317 0.47320799999999996 0.603873 1.0000\n O O22 1.0 0.6038730000000002 0.20031700000000002 0.4732080000000001 1.0000\n O O23 1.0 0.227109 0.130664 0.026791999999999996 1.0000\n O O24 1.0 0.130664 0.603873 0.903555 1.0000\n O O25 1.0 0.4035549999999999 0.10387299999999994 0.6306639999999999 1.0000\n O O26 1.0 0.630664 0.403555 0.10387299999999997 1.0000\n O O27 1.0 0.7271090000000002 0.700317 0.096445 1.0000\n O O28 1.0 0.526792 0.39612699999999995 0.7996829999999998 1.0000\n O O29 1.0 0.7003170000000001 0.1038729999999999 0.9732080000000001 1.0000\n O O30 1.0 0.869336 0.9732079999999997 0.7728909999999998 1.0000\n O O31 1.0 0.630664 0.727109 0.526792 1.0000\n O O32 1.0 0.1038729999999999 0.630664 0.403555 1.0000\n O O33 1.0 0.869336 0.396127 0.096445 1.0000\n O O34 1.0 0.7728910000000001 0.869336 0.9732080000000001 1.0000\n O O35 1.0 0.39612700000000006 0.7996829999999999 0.526792 1.0000\n O O36 1.0 0.700317 0.09644500000000003 0.727109 1.0000\n O O37 1.0 0.7996830000000001 0.526792 0.396127 1.0000\n O O38 1.0 0.9732080000000007 0.772891 0.869336 1.0000\n O O39 1.0 0.096445 0.727109 0.700317 1.0000\n O O40 1.0 0.973208 0.700317 0.10387299999999997 1.0000\n O O41 1.0 0.7728910000000001 0.403555 0.7996829999999998 1.0000\n O O42 1.0 0.40355499999999983 0.7996829999999999 0.7728909999999998 1.0000\n O O43 1.0 0.7271090000000001 0.5267919999999999 0.6306639999999999 1.0000\n O O44 1.0 0.096445 0.869336 0.396127 1.0000\n O O45 1.0 0.39612700000000006 0.09644499999999999 0.869336 1.0000\n O O46 1.0 0.10387299999999998 0.9732079999999999 0.700317 1.0000\n O O47 1.0 0.526792 0.630664 0.727109 1.0000\n O O48 1.0 0.2996830000000001 0.9035550000000001 0.272891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn12Si12Ag8O48Ni\n_chemical_formula_sum \"Zn12 Si12 Ag8 O48 Ni1\"\n_cell_length_a 10.43844495\n_cell_length_b 10.43844495\n_cell_length_c 10.43844495\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.25 0.375 0.125 1.0000\n Zn Zn2 1.0 0.7500000000000002 0.12499999999999989 0.37499999999999983 1.0000\n Zn Zn3 1.0 0.3750000000000001 0.125 0.25 1.0000\n Zn Zn4 1.0 0.12499999999999982 0.3749999999999999 0.7499999999999997 1.0000\n Zn Zn5 1.0 0.25000000000000006 0.8750000000000001 0.625 1.0000\n Zn Zn6 1.0 0.1249999999999999 0.24999999999999992 0.37499999999999983 1.0000\n Zn Zn7 1.0 0.625 0.2500000000000001 0.875 1.0000\n Zn Zn8 1.0 0.7500000000000002 0.6250000000000001 0.875 1.0000\n Zn Zn9 1.0 0.875 0.75 0.625 1.0000\n Zn Zn10 1.0 0.875 0.625 0.25 1.0000\n Zn Zn11 1.0 0.625 0.8750000000000001 0.7499999999999997 1.0000\n Zn Zn12 1.0 0.3750000000000001 0.75 0.125 1.0000\n Si Si1 1.0 0.12499999999999999 0.75 0.875 1.0000\n Si Si2 1.0 0.875 0.25 0.125 1.0000\n Si Si3 1.0 0.7500000000000002 0.375 0.625 1.0000\n Si Si4 1.0 0.12500000000000003 0.8750000000000001 0.25 1.0000\n Si Si5 1.0 0.25000000000000006 0.12500000000000014 0.875 1.0000\n Si Si6 1.0 0.3749999999999999 0.6249999999999999 0.7499999999999997 1.0000\n Si Si7 1.0 0.3750000000000001 0.25 0.625 1.0000\n Si Si8 1.0 0.8749999999999998 0.12499999999999986 0.7499999999999997 1.0000\n Si Si9 1.0 0.625 0.375 0.25 1.0000\n Si Si10 1.0 0.7500000000000002 0.8750000000000001 0.125 1.0000\n Si Si11 1.0 0.2499999999999998 0.6249999999999998 0.37499999999999983 1.0000\n Si Si12 1.0 0.625 0.7499999999999999 0.37499999999999983 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ag Ag5 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ag Ag7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ag Ag8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.5964450000000001 0.896127 0.369336 1.0000\n O O2 1.0 0.36933599999999994 0.5964449999999998 0.8961269999999997 1.0000\n O O3 1.0 0.272891 0.2996829999999998 0.903555 1.0000\n O O4 1.0 0.4732080000000001 0.603873 0.200317 1.0000\n O O5 1.0 0.2996829999999999 0.896127 0.026791999999999996 1.0000\n O O6 1.0 0.130664 0.02679199999999997 0.22710899999999992 1.0000\n O O7 1.0 0.36933600000000005 0.27289100000000005 0.4732080000000001 1.0000\n O O8 1.0 0.896127 0.369336 0.596445 1.0000\n O O9 1.0 0.200317 0.227109 0.596445 1.0000\n O O10 1.0 0.4732080000000001 0.369336 0.272891 1.0000\n O O11 1.0 0.896127 0.026792000000000003 0.299683 1.0000\n O O12 1.0 0.603873 0.9035550000000001 0.13066399999999992 1.0000\n O O13 1.0 0.9035550000000001 0.130664 0.603873 1.0000\n O O14 1.0 0.272891 0.47320799999999996 0.369336 1.0000\n O O15 1.0 0.5964450000000001 0.20031699999999997 0.22710899999999992 1.0000\n O O16 1.0 0.227109 0.596445 0.200317 1.0000\n O O17 1.0 0.026791999999999875 0.29968299999999976 0.8961269999999997 1.0000\n O O18 1.0 0.9035550000000001 0.272891 0.299683 1.0000\n O O19 1.0 0.02679199999999999 0.227109 0.13066399999999992 1.0000\n O O20 1.0 0.7996830000000001 0.772891 0.403555 1.0000\n O O21 1.0 0.200317 0.47320799999999996 0.603873 1.0000\n O O22 1.0 0.6038730000000002 0.20031700000000002 0.4732080000000001 1.0000\n O O23 1.0 0.227109 0.130664 0.026791999999999996 1.0000\n O O24 1.0 0.130664 0.603873 0.903555 1.0000\n O O25 1.0 0.4035549999999999 0.10387299999999994 0.6306639999999999 1.0000\n O O26 1.0 0.630664 0.403555 0.10387299999999997 1.0000\n O O27 1.0 0.7271090000000002 0.700317 0.096445 1.0000\n O O28 1.0 0.526792 0.39612699999999995 0.7996829999999998 1.0000\n O O29 1.0 0.7003170000000001 0.1038729999999999 0.9732080000000001 1.0000\n O O30 1.0 0.869336 0.9732079999999997 0.7728909999999998 1.0000\n O O31 1.0 0.630664 0.727109 0.526792 1.0000\n O O32 1.0 0.1038729999999999 0.630664 0.403555 1.0000\n O O33 1.0 0.869336 0.396127 0.096445 1.0000\n O O34 1.0 0.7728910000000001 0.869336 0.9732080000000001 1.0000\n O O35 1.0 0.39612700000000006 0.7996829999999999 0.526792 1.0000\n O O36 1.0 0.700317 0.09644500000000003 0.727109 1.0000\n O O37 1.0 0.7996830000000001 0.526792 0.396127 1.0000\n O O38 1.0 0.9732080000000007 0.772891 0.869336 1.0000\n O O39 1.0 0.096445 0.727109 0.700317 1.0000\n O O40 1.0 0.973208 0.700317 0.10387299999999997 1.0000\n O O41 1.0 0.7728910000000001 0.403555 0.7996829999999998 1.0000\n O O42 1.0 0.40355499999999983 0.7996829999999999 0.7728909999999998 1.0000\n O O43 1.0 0.7271090000000001 0.5267919999999999 0.6306639999999999 1.0000\n O O44 1.0 0.096445 0.869336 0.396127 1.0000\n O O45 1.0 0.39612700000000006 0.09644499999999999 0.869336 1.0000\n O O46 1.0 0.10387299999999998 0.9732079999999999 0.700317 1.0000\n O O47 1.0 0.526792 0.630664 0.727109 1.0000\n O O48 1.0 0.2996830000000001 0.9035550000000001 0.272891 1.0000\n Ni Ni1 1.0 0.7892232199999999 0.35803935999999986 0.6807851199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe2cb2a3-c97b-432a-b935-b83b09330cc6", "mp_id": "mp-1174913", "action_prompt": "Insert a Mo atom in the line between atoms at indices 15 and 23, and the inserted atom must be 1.18 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12\n_chemical_formula_sum \"Li7 Mn2 Co3 O12\"\n_cell_length_a 3.002881\n_cell_length_b 5.00158641\n_cell_length_c 14.49906578\n_cell_angle_alpha 87.66424674\n_cell_angle_beta 87.62843672\n_cell_angle_gamma 86.936342\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.98843 0.33211900000000005 0.656386 1.0000\n Li Li2 1.0 0.496024 0.153357 0.348026 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.5039760000000002 0.846643 0.651974 1.0000\n Li Li5 1.0 0.01157 0.667881 0.343614 1.0000\n Li Li6 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Li Li7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9976960000000001 0.66769 0.831683 1.0000\n Mn Mn2 1.0 0.0023040000000000044 0.33231 0.168317 1.0000\n Co Co1 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n Co Co2 1.0 0.4964390000000002 0.16703999999999997 0.831751 1.0000\n Co Co3 1.0 0.503561 0.83296 0.168249 1.0000\n O O1 1.0 0.48161200000000004 0.494843 0.758522 1.0000\n O O2 1.0 0.007340000000000005 0.34578099999999995 0.425906 1.0000\n O O3 1.0 0.47855 0.15747 0.090923 1.0000\n O O4 1.0 0.968314 0.000606000000000031 0.7562649999999997 1.0000\n O O5 1.0 0.493955 0.7941170000000001 0.425333 1.0000\n O O6 1.0 0.967027 0.66263 0.09024899999999998 1.0000\n O O7 1.0 0.506045 0.20588299999999998 0.574667 1.0000\n O O8 1.0 0.031686000000000034 0.9993939999999998 0.243735 1.0000\n O O9 1.0 0.52145 0.84253 0.909077 1.0000\n O O10 1.0 0.99266 0.654219 0.574094 1.0000\n O O11 1.0 0.518388 0.505157 0.24147799999999994 1.0000\n O O12 1.0 0.03297299999999999 0.33737000000000006 0.9097509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12Mo\n_chemical_formula_sum \"Li7 Mn2 Co3 O12 Mo1\"\n_cell_length_a 3.002881\n_cell_length_b 5.00158641\n_cell_length_c 14.49906578\n_cell_angle_alpha 87.66424674\n_cell_angle_beta 87.62843672\n_cell_angle_gamma 86.936342\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.98843 0.33211900000000005 0.656386 1.0000\n Li Li2 1.0 0.496024 0.153357 0.348026 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.5039760000000002 0.846643 0.651974 1.0000\n Li Li5 1.0 0.01157 0.667881 0.343614 1.0000\n Li Li6 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Li Li7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9976960000000001 0.66769 0.831683 1.0000\n Mn Mn2 1.0 0.0023040000000000044 0.33231 0.168317 1.0000\n Co Co1 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n Co Co2 1.0 0.4964390000000002 0.16703999999999997 0.831751 1.0000\n Co Co3 1.0 0.503561 0.83296 0.168249 1.0000\n O O1 1.0 0.48161200000000004 0.494843 0.758522 1.0000\n O O2 1.0 0.007340000000000005 0.34578099999999995 0.425906 1.0000\n O O3 1.0 0.47855 0.15747 0.090923 1.0000\n O O4 1.0 0.968314 0.000606000000000031 0.7562649999999997 1.0000\n O O5 1.0 0.493955 0.7941170000000001 0.425333 1.0000\n O O6 1.0 0.967027 0.66263 0.09024899999999998 1.0000\n O O7 1.0 0.506045 0.20588299999999998 0.574667 1.0000\n O O8 1.0 0.031686000000000034 0.9993939999999998 0.243735 1.0000\n O O9 1.0 0.52145 0.84253 0.909077 1.0000\n O O10 1.0 0.99266 0.654219 0.574094 1.0000\n O O11 1.0 0.518388 0.505157 0.24147799999999994 1.0000\n O O12 1.0 0.03297299999999999 0.33737000000000006 0.9097509999999999 1.0000\n Mo Mo1 1.0 0.6830349949999999 0.10331902000000003 0.8030782299999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a29e8314-42e7-4d7c-bc16-767c21f4eda0", "mp_id": "mp-18753", "action_prompt": "Insert a Ds atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.94 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3MoO3F3\n_chemical_formula_sum \"Na3 Mo1 O3 F3\"\n_cell_length_a 5.80614613\n_cell_length_b 5.80614595\n_cell_length_c 5.80614606\n_cell_angle_alpha 57.29251827000001\n_cell_angle_beta 57.29251842000001\n_cell_angle_gamma 57.2925149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7739822300000001 0.77398223 0.77398023 1.0000\n Na Na2 1.0 0.4900793300000002 0.49007933 0.49007933 1.0000\n Na Na3 1.0 0.2723737200000001 0.27237372 0.27237472 1.0000\n Mo Mo1 1.0 0.9997767500000002 0.9997767499999998 0.99977675 1.0000\n O O1 1.0 0.31132043 0.74534402 0.09397635 1.0000\n O O2 1.0 0.09397634999999997 0.31132043 0.7453430200000001 1.0000\n O O3 1.0 0.7453430199999999 0.09397634999999997 0.3113214300000001 1.0000\n F F1 1.0 0.64021018 0.1759301399999999 0.8712078400000002 1.0000\n F F2 1.0 0.17593013999999987 0.87120784 0.6402091800000002 1.0000\n F F3 1.0 0.87120684 0.64020918 0.17593114000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3MoO3F3Ds\n_chemical_formula_sum \"Na3 Mo1 O3 F3 Ds1\"\n_cell_length_a 5.80614613\n_cell_length_b 5.80614595\n_cell_length_c 5.80614606\n_cell_angle_alpha 57.29251827000001\n_cell_angle_beta 57.29251842000001\n_cell_angle_gamma 57.2925149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7739822300000001 0.77398223 0.77398023 1.0000\n Na Na2 1.0 0.4900793300000002 0.49007933 0.49007933 1.0000\n Na Na3 1.0 0.2723737200000001 0.27237372 0.27237472 1.0000\n Mo Mo1 1.0 0.9997767500000002 0.9997767499999998 0.99977675 1.0000\n O O1 1.0 0.31132043 0.74534402 0.09397635 1.0000\n O O2 1.0 0.09397634999999997 0.31132043 0.7453430200000001 1.0000\n O O3 1.0 0.7453430199999999 0.09397634999999997 0.3113214300000001 1.0000\n F F1 1.0 0.64021018 0.1759301399999999 0.8712078400000002 1.0000\n F F2 1.0 0.17593013999999987 0.87120784 0.6402091800000002 1.0000\n F F3 1.0 0.87120684 0.64020918 0.17593114000000007 1.0000\n Ds Ds1 1.0 0.2298154754199998 0.8211140396400001 0.4228085136600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36180711-9b81-4db1-aadf-24f14deced8a", "mp_id": "mp-2217709", "action_prompt": "Insert a Mt atom in the line between atoms at indices 8 and 4, and the inserted atom must be 3.27 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiZnBi2O6\n_chemical_formula_sum \"Mg1 Ti1 Zn1 Bi2 O6\"\n_cell_length_a 5.58067916\n_cell_length_b 5.58067916\n_cell_length_c 6.72851355\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.16416929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.15105586000000001 0.84894414 0.0 1.0000\n Ti Ti1 1.0 0.46146525999999993 0.53853474 0.0 1.0000\n Zn Zn1 1.0 0.46444189999999996 0.5355581 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.8443220199999999 0.15567798 0.75040723 1.0000\n Bi Bi2 1.0 0.8443220199999999 0.15567798 0.24959277 1.0000\n O O1 1.0 0.09190694999999999 0.35789204 0.49999999999999994 1.0000\n O O2 1.0 0.64210796 0.90809305 0.49999999999999994 1.0000\n O O3 1.0 0.11229996 0.48280065 0.0 1.0000\n O O4 1.0 0.5171993500000001 0.8877000400000001 0.0 1.0000\n O O5 1.0 0.56902186 0.43097814 0.76837971 1.0000\n O O6 1.0 0.56902186 0.43097814 0.2316202900000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiZnBi2O6Mt\n_chemical_formula_sum \"Mg1 Ti1 Zn1 Bi2 O6 Mt1\"\n_cell_length_a 5.58067916\n_cell_length_b 5.58067916\n_cell_length_c 6.72851355\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.16416929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.15105586000000001 0.84894414 0.0 1.0000\n Ti Ti1 1.0 0.46146525999999993 0.53853474 0.0 1.0000\n Zn Zn1 1.0 0.46444189999999996 0.5355581 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.8443220199999999 0.15567798 0.75040723 1.0000\n Bi Bi2 1.0 0.8443220199999999 0.15567798 0.24959277 1.0000\n O O1 1.0 0.09190694999999999 0.35789204 0.49999999999999994 1.0000\n O O2 1.0 0.64210796 0.90809305 0.49999999999999994 1.0000\n O O3 1.0 0.11229996 0.48280065 0.0 1.0000\n O O4 1.0 0.5171993500000001 0.8877000400000001 0.0 1.0000\n O O5 1.0 0.56902186 0.43097814 0.76837971 1.0000\n O O6 1.0 0.56902186 0.43097814 0.2316202900000001 1.0000\n Mt Mt1 1.0 0.7200154054 0.4338463628 0.1547475174 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a0a754e-cc59-47e4-899f-affb4aa64c16", "mp_id": "mp-1233110", "action_prompt": "Insert a Po atom in the line between atoms at indices 16 and 20, and the inserted atom must be 1.10 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn9CdO10\n_chemical_formula_sum \"Mg1 Mn9 Cd1 O10\"\n_cell_length_a 5.80873043\n_cell_length_b 8.968757620000002\n_cell_length_c 5.983389520000001\n_cell_angle_alpha 70.53888601\n_cell_angle_beta 112.17279914\n_cell_angle_gamma 97.07694034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12141299999999988 0.799079 0.987912 1.0000\n Mn Mn1 1.0 0.5003469999999999 0.388444 0.319224 1.0000\n Mn Mn2 1.0 0.978455 0.07491299999999998 0.9956370000000001 1.0000\n Mn Mn3 1.0 0.5225880000000002 0.00137999999999998 0.44733600000000007 1.0000\n Mn Mn4 1.0 0.9757679999999999 0.524263 0.270401 1.0000\n Mn Mn5 1.0 0.027805000000000014 0.17903599999999997 0.4691950000000001 1.0000\n Mn Mn6 1.0 0.5012590000000001 0.21161300000000005 0.9069560000000001 1.0000\n Mn Mn7 1.0 0.522347 0.599344 0.64945 1.0000\n Mn Mn8 1.0 0.027562999999999956 0.420083 0.848522 1.0000\n Mn Mn9 1.0 0.9339899999999999 0.799617 0.45221100000000003 1.0000\n Cd Cd1 1.0 0.586793 0.801892 0.9895990000000001 1.0000\n O O1 1.0 0.7764009999999999 0.051120000000000006 0.240695 1.0000\n O O2 1.0 0.7094659999999998 0.413617 0.025192 1.0000\n O O3 1.0 0.710934 0.18624500000000002 0.639533 1.0000\n O O4 1.0 0.7752849999999993 0.5489170000000001 0.492423 1.0000\n O O5 1.0 0.24563799999999997 0.21382600000000007 0.18441100000000002 1.0000\n O O6 1.0 0.24523499999999995 0.800142 0.368323 1.0000\n O O7 1.0 0.779125 0.800391 0.703875 1.0000\n O O8 1.0 0.218176 0.02160700000000002 0.831847 1.0000\n O O9 1.0 0.24400299999999994 0.3849240000000001 0.598487 1.0000\n O O10 1.0 0.216456 0.576423 0.05496000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn9CdO10Po\n_chemical_formula_sum \"Mg1 Mn9 Cd1 O10 Po1\"\n_cell_length_a 5.80873043\n_cell_length_b 8.968757620000002\n_cell_length_c 5.983389520000001\n_cell_angle_alpha 70.53888601\n_cell_angle_beta 112.17279914\n_cell_angle_gamma 97.07694034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12141299999999988 0.799079 0.987912 1.0000\n Mn Mn1 1.0 0.5003469999999999 0.388444 0.319224 1.0000\n Mn Mn2 1.0 0.978455 0.07491299999999998 0.9956370000000001 1.0000\n Mn Mn3 1.0 0.5225880000000002 0.00137999999999998 0.44733600000000007 1.0000\n Mn Mn4 1.0 0.9757679999999999 0.524263 0.270401 1.0000\n Mn Mn5 1.0 0.027805000000000014 0.17903599999999997 0.4691950000000001 1.0000\n Mn Mn6 1.0 0.5012590000000001 0.21161300000000005 0.9069560000000001 1.0000\n Mn Mn7 1.0 0.522347 0.599344 0.64945 1.0000\n Mn Mn8 1.0 0.027562999999999956 0.420083 0.848522 1.0000\n Mn Mn9 1.0 0.9339899999999999 0.799617 0.45221100000000003 1.0000\n Cd Cd1 1.0 0.586793 0.801892 0.9895990000000001 1.0000\n O O1 1.0 0.7764009999999999 0.051120000000000006 0.240695 1.0000\n O O2 1.0 0.7094659999999998 0.413617 0.025192 1.0000\n O O3 1.0 0.710934 0.18624500000000002 0.639533 1.0000\n O O4 1.0 0.7752849999999993 0.5489170000000001 0.492423 1.0000\n O O5 1.0 0.24563799999999997 0.21382600000000007 0.18441100000000002 1.0000\n O O6 1.0 0.24523499999999995 0.800142 0.368323 1.0000\n O O7 1.0 0.779125 0.800391 0.703875 1.0000\n O O8 1.0 0.218176 0.02160700000000002 0.831847 1.0000\n O O9 1.0 0.24400299999999994 0.3849240000000001 0.598487 1.0000\n O O10 1.0 0.216456 0.576423 0.05496000000000001 1.0000\n Po Po1 1.0 0.23510479199999995 0.721392912 0.25801922400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85076454-f7ed-4919-923d-251075336581", "mp_id": "mp-757037", "action_prompt": "Insert a Pm atom in the line between atoms at indices 23 and 16, and the inserted atom must be 1.50 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Si6O16\n_chemical_formula_sum \"Li2 Fe2 Si6 O16\"\n_cell_length_a 7.69853798\n_cell_length_b 7.6999349\n_cell_length_c 7.11054289\n_cell_angle_alpha 83.24422392999999\n_cell_angle_beta 109.30920088\n_cell_angle_gamma 62.324731889999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2689960000000001 0.7265289999999998 0.146385 1.0000\n Li Li2 1.0 0.7310040000000001 0.27347099999999985 0.853615 1.0000\n Fe Fe1 1.0 0.45281999999999994 0.79046 0.632982 1.0000\n Fe Fe2 1.0 0.54718 0.20954 0.367018 1.0000\n Si Si1 1.0 0.22657499999999997 0.56652 0.706686 1.0000\n Si Si2 1.0 0.854939 0.849282 0.804138 1.0000\n Si Si3 1.0 0.156093 0.20661499999999997 0.758778 1.0000\n Si Si4 1.0 0.843907 0.793385 0.24122200000000002 1.0000\n Si Si5 1.0 0.14506099999999997 0.150718 0.195862 1.0000\n Si Si6 1.0 0.773425 0.43348 0.293314 1.0000\n O O1 1.0 0.106199 0.730066 0.819799 1.0000\n O O2 1.0 0.3183460000000002 0.9888469999999996 0.744917 1.0000\n O O3 1.0 0.07249200000000015 0.6552399999999997 0.454638 1.0000\n O O4 1.0 0.28609500000000004 0.9035689999999998 0.330577 1.0000\n O O5 1.0 0.08215200000000003 0.16747 0.945091 1.0000\n O O6 1.0 0.45703699999999975 0.545082 0.741514 1.0000\n O O7 1.0 0.27061 0.34054899999999994 0.809008 1.0000\n O O8 1.0 0.738446 0.728034 0.7179050000000001 1.0000\n O O9 1.0 0.261554 0.271966 0.282095 1.0000\n O O10 1.0 0.7293900000000001 0.6594509999999997 0.190992 1.0000\n O O11 1.0 0.542963 0.454918 0.258486 1.0000\n O O12 1.0 0.9178479999999999 0.83253 0.054909 1.0000\n O O13 1.0 0.713905 0.096431 0.669423 1.0000\n O O14 1.0 0.927508 0.34476 0.545362 1.0000\n O O15 1.0 0.6816539999999999 0.011153000000000003 0.255083 1.0000\n O O16 1.0 0.8938009999999996 0.269934 0.180201 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Si6O16Pm\n_chemical_formula_sum \"Li2 Fe2 Si6 O16 Pm1\"\n_cell_length_a 7.69853798\n_cell_length_b 7.6999349\n_cell_length_c 7.11054289\n_cell_angle_alpha 83.24422392999999\n_cell_angle_beta 109.30920088\n_cell_angle_gamma 62.324731889999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2689960000000001 0.7265289999999998 0.146385 1.0000\n Li Li2 1.0 0.7310040000000001 0.27347099999999985 0.853615 1.0000\n Fe Fe1 1.0 0.45281999999999994 0.79046 0.632982 1.0000\n Fe Fe2 1.0 0.54718 0.20954 0.367018 1.0000\n Si Si1 1.0 0.22657499999999997 0.56652 0.706686 1.0000\n Si Si2 1.0 0.854939 0.849282 0.804138 1.0000\n Si Si3 1.0 0.156093 0.20661499999999997 0.758778 1.0000\n Si Si4 1.0 0.843907 0.793385 0.24122200000000002 1.0000\n Si Si5 1.0 0.14506099999999997 0.150718 0.195862 1.0000\n Si Si6 1.0 0.773425 0.43348 0.293314 1.0000\n O O1 1.0 0.106199 0.730066 0.819799 1.0000\n O O2 1.0 0.3183460000000002 0.9888469999999996 0.744917 1.0000\n O O3 1.0 0.07249200000000015 0.6552399999999997 0.454638 1.0000\n O O4 1.0 0.28609500000000004 0.9035689999999998 0.330577 1.0000\n O O5 1.0 0.08215200000000003 0.16747 0.945091 1.0000\n O O6 1.0 0.45703699999999975 0.545082 0.741514 1.0000\n O O7 1.0 0.27061 0.34054899999999994 0.809008 1.0000\n O O8 1.0 0.738446 0.728034 0.7179050000000001 1.0000\n O O9 1.0 0.261554 0.271966 0.282095 1.0000\n O O10 1.0 0.7293900000000001 0.6594509999999997 0.190992 1.0000\n O O11 1.0 0.542963 0.454918 0.258486 1.0000\n O O12 1.0 0.9178479999999999 0.83253 0.054909 1.0000\n O O13 1.0 0.713905 0.096431 0.669423 1.0000\n O O14 1.0 0.927508 0.34476 0.545362 1.0000\n O O15 1.0 0.6816539999999999 0.011153000000000003 0.255083 1.0000\n O O16 1.0 0.8938009999999996 0.269934 0.180201 1.0000\n Pm Pm1 1.0 0.762626602 0.34370303900000004 0.611537146 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6396651a-cbc3-447c-8e14-ca1f0a8924c9", "mp_id": "mp-768442", "action_prompt": "Insert a Rf atom in the line between atoms at indices 19 and 17, and the inserted atom must be 4.73 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4B8O20\n_chemical_formula_sum \"Li4 Mn4 B8 O20\"\n_cell_length_a 9.305121\n_cell_length_b 6.053043\n_cell_length_c 6.89281067\n_cell_angle_alpha 75.55919999000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43795300000000004 0.665867 0.788444 1.0000\n Li Li2 1.0 0.062047000000000005 0.16586700000000004 0.788444 1.0000\n Li Li3 1.0 0.9379530000000001 0.8341330000000001 0.211556 1.0000\n Li Li4 1.0 0.562047 0.334133 0.211556 1.0000\n Mn Mn1 1.0 0.825189 0.7788709999999999 0.759221 1.0000\n Mn Mn2 1.0 0.6748110000000002 0.278871 0.759221 1.0000\n Mn Mn3 1.0 0.325189 0.721129 0.240779 1.0000\n Mn Mn4 1.0 0.174811 0.22112900000000005 0.240779 1.0000\n B B1 1.0 0.121012 0.6795889999999999 0.9077060000000001 1.0000\n B B2 1.0 0.378988 0.17958899999999994 0.9077060000000001 1.0000\n B B3 1.0 0.089133 0.737223 0.54324 1.0000\n B B4 1.0 0.589133 0.762777 0.45676 1.0000\n B B5 1.0 0.410867 0.237223 0.54324 1.0000\n B B6 1.0 0.9108670000000001 0.262777 0.45676 1.0000\n B B7 1.0 0.621012 0.820411 0.092294 1.0000\n B B8 1.0 0.878988 0.3204110000000001 0.092294 1.0000\n O O1 1.0 0.709791 0.9140910000000002 0.936348 1.0000\n O O2 1.0 0.994918 0.7883610000000001 0.930083 1.0000\n O O3 1.0 0.790209 0.4140910000000001 0.936348 1.0000\n O O4 1.0 0.505082 0.288361 0.930083 1.0000\n O O5 1.0 0.169712 0.6620370000000002 0.71925 1.0000\n O O6 1.0 0.653747 0.6863390000000001 0.639069 1.0000\n O O7 1.0 0.330288 0.162037 0.71925 1.0000\n O O8 1.0 0.942324 0.7428770000000002 0.540445 1.0000\n O O9 1.0 0.846253 0.18633900000000006 0.639069 1.0000\n O O10 1.0 0.442324 0.7571230000000001 0.459555 1.0000\n O O11 1.0 0.557676 0.24287700000000004 0.540445 1.0000\n O O12 1.0 0.153747 0.8136610000000002 0.360931 1.0000\n O O13 1.0 0.057676000000000005 0.25712300000000016 0.459555 1.0000\n O O14 1.0 0.669712 0.8379630000000001 0.28075 1.0000\n O O15 1.0 0.346253 0.3136610000000001 0.360931 1.0000\n O O16 1.0 0.830288 0.337963 0.28075 1.0000\n O O17 1.0 0.4949180000000001 0.7116390000000002 0.069917 1.0000\n O O18 1.0 0.20979100000000003 0.585909 0.063652 1.0000\n O O19 1.0 0.005082 0.211639 0.069917 1.0000\n O O20 1.0 0.290209 0.085909 0.063652 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4B8O20Rf\n_chemical_formula_sum \"Li4 Mn4 B8 O20 Rf1\"\n_cell_length_a 9.305121\n_cell_length_b 6.053043\n_cell_length_c 6.89281067\n_cell_angle_alpha 75.55919999000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43795300000000004 0.665867 0.788444 1.0000\n Li Li2 1.0 0.062047000000000005 0.16586700000000004 0.788444 1.0000\n Li Li3 1.0 0.9379530000000001 0.8341330000000001 0.211556 1.0000\n Li Li4 1.0 0.562047 0.334133 0.211556 1.0000\n Mn Mn1 1.0 0.825189 0.7788709999999999 0.759221 1.0000\n Mn Mn2 1.0 0.6748110000000002 0.278871 0.759221 1.0000\n Mn Mn3 1.0 0.325189 0.721129 0.240779 1.0000\n Mn Mn4 1.0 0.174811 0.22112900000000005 0.240779 1.0000\n B B1 1.0 0.121012 0.6795889999999999 0.9077060000000001 1.0000\n B B2 1.0 0.378988 0.17958899999999994 0.9077060000000001 1.0000\n B B3 1.0 0.089133 0.737223 0.54324 1.0000\n B B4 1.0 0.589133 0.762777 0.45676 1.0000\n B B5 1.0 0.410867 0.237223 0.54324 1.0000\n B B6 1.0 0.9108670000000001 0.262777 0.45676 1.0000\n B B7 1.0 0.621012 0.820411 0.092294 1.0000\n B B8 1.0 0.878988 0.3204110000000001 0.092294 1.0000\n O O1 1.0 0.709791 0.9140910000000002 0.936348 1.0000\n O O2 1.0 0.994918 0.7883610000000001 0.930083 1.0000\n O O3 1.0 0.790209 0.4140910000000001 0.936348 1.0000\n O O4 1.0 0.505082 0.288361 0.930083 1.0000\n O O5 1.0 0.169712 0.6620370000000002 0.71925 1.0000\n O O6 1.0 0.653747 0.6863390000000001 0.639069 1.0000\n O O7 1.0 0.330288 0.162037 0.71925 1.0000\n O O8 1.0 0.942324 0.7428770000000002 0.540445 1.0000\n O O9 1.0 0.846253 0.18633900000000006 0.639069 1.0000\n O O10 1.0 0.442324 0.7571230000000001 0.459555 1.0000\n O O11 1.0 0.557676 0.24287700000000004 0.540445 1.0000\n O O12 1.0 0.153747 0.8136610000000002 0.360931 1.0000\n O O13 1.0 0.057676000000000005 0.25712300000000016 0.459555 1.0000\n O O14 1.0 0.669712 0.8379630000000001 0.28075 1.0000\n O O15 1.0 0.346253 0.3136610000000001 0.360931 1.0000\n O O16 1.0 0.830288 0.337963 0.28075 1.0000\n O O17 1.0 0.4949180000000001 0.7116390000000002 0.069917 1.0000\n O O18 1.0 0.20979100000000003 0.585909 0.063652 1.0000\n O O19 1.0 0.005082 0.211639 0.069917 1.0000\n O O20 1.0 0.290209 0.085909 0.063652 1.0000\n Rf Rf1 1.0 0.9287901399999998 0.7208610000000001 0.930083 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da286c39-6116-4108-b52f-39ec7049216b", "mp_id": "mp-1310084", "action_prompt": "Insert a Gd atom in the line between atoms at indices 10 and 3, and the inserted atom must be 0.50 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4O2F6\n_chemical_formula_sum \"Co4 O2 F6\"\n_cell_length_a 4.71264131\n_cell_length_b 4.71287246\n_cell_length_c 6.20358889\n_cell_angle_alpha 90.83207726\n_cell_angle_beta 90.83016418000001\n_cell_angle_gamma 93.22177824999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.507405 0.507414 0.753952 1.0000\n Co Co2 1.0 0.971722 0.9717599999999998 0.997432 1.0000\n Co Co3 1.0 0.03979899999999997 0.039784 0.50294 1.0000\n Co Co4 1.0 0.500824 0.500818 0.24953799999999998 1.0000\n O O1 1.0 0.31343899999999997 0.313438 0.517387 1.0000\n O O2 1.0 0.674029 0.6740259999999999 0.9837289999999999 1.0000\n F F1 1.0 0.2834139999999999 0.28345299999999995 0.996845 1.0000\n F F2 1.0 0.719324 0.719289 0.502794 1.0000\n F F3 1.0 0.19158699999999995 0.804816 0.258067 1.0000\n F F4 1.0 0.19261099999999998 0.801019 0.739619 1.0000\n F F5 1.0 0.804834 0.191594 0.258076 1.0000\n F F6 1.0 0.801012 0.19258899999999995 0.7396209999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4O2F6Gd\n_chemical_formula_sum \"Co4 O2 F6 Gd1\"\n_cell_length_a 4.71264131\n_cell_length_b 4.71287246\n_cell_length_c 6.20358889\n_cell_angle_alpha 90.83207726\n_cell_angle_beta 90.83016418000001\n_cell_angle_gamma 93.22177824999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.507405 0.507414 0.753952 1.0000\n Co Co2 1.0 0.971722 0.9717599999999998 0.997432 1.0000\n Co Co3 1.0 0.03979899999999997 0.039784 0.50294 1.0000\n Co Co4 1.0 0.500824 0.500818 0.24953799999999998 1.0000\n O O1 1.0 0.31343899999999997 0.313438 0.517387 1.0000\n O O2 1.0 0.674029 0.6740259999999999 0.9837289999999999 1.0000\n F F1 1.0 0.2834139999999999 0.28345299999999995 0.996845 1.0000\n F F2 1.0 0.719324 0.719289 0.502794 1.0000\n F F3 1.0 0.19158699999999995 0.804816 0.258067 1.0000\n F F4 1.0 0.19261099999999998 0.801019 0.739619 1.0000\n F F5 1.0 0.804834 0.191594 0.258076 1.0000\n F F6 1.0 0.801012 0.19258899999999995 0.7396209999999999 1.0000\n Gd Gd1 1.0 0.7318716 0.26580775999999995 0.25602688 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fb329a5-5626-4241-9ecf-5c85cbe3eeab", "mp_id": "mp-1208575", "action_prompt": "Insert a Mn atom in the line between atoms at indices 24 and 5, and the inserted atom must be 5.61 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb2Cl6O24\n_chemical_formula_sum \"Tb2 Cl6 O24\"\n_cell_length_a 9.40842427\n_cell_length_b 9.40841325\n_cell_length_c 5.5784382\n_cell_angle_alpha 89.99994258999999\n_cell_angle_beta 90.00005791\n_cell_angle_gamma 120.00012651000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6666659700000003 0.33333384 0.24999993999999992 1.0000\n Tb Tb2 1.0 0.33333351000000006 0.6666662 0.7500002799999997 1.0000\n Cl Cl1 1.0 0.09325377 0.39177749 0.25000022 1.0000\n Cl Cl2 1.0 0.90674488 0.60822184 0.74999937 1.0000\n Cl Cl3 1.0 0.60822233 0.70147669 0.25000019 1.0000\n Cl Cl4 1.0 0.39177819 0.29852342 0.74999995 1.0000\n Cl Cl5 1.0 0.2985242700000002 0.9067457900000003 0.25000048 1.0000\n Cl Cl6 1.0 0.70147853 0.09325599000000004 0.75000027 1.0000\n O O1 1.0 0.14615030999999998 0.4985713 0.04093677 1.0000\n O O2 1.0 0.85384897 0.50142973 0.95906311 1.0000\n O O3 1.0 0.5014292000000004 0.6475793900000003 0.04093577 1.0000\n O O4 1.0 0.85384921 0.5014289 0.5409365 1.0000\n O O5 1.0 0.4985705100000001 0.35242021 0.95906347 1.0000\n O O6 1.0 0.14615052000000003 0.49857080000000004 0.45906422999999996 1.0000\n O O7 1.0 0.3524205200000002 0.8538499 0.0409377 1.0000\n O O8 1.0 0.49857058000000004 0.3524204100000002 0.54093673 1.0000\n O O9 1.0 0.6475802 0.14615022 0.95906233 1.0000\n O O10 1.0 0.50142915 0.64757942 0.4590641599999999 1.0000\n O O11 1.0 0.64758031 0.14615037 0.54093783 1.0000\n O O12 1.0 0.3524204400000002 0.8538501400000004 0.45906374999999994 1.0000\n O O13 1.0 0.15894788 0.28653981 0.25000013 1.0000\n O O14 1.0 0.8410521300000001 0.71346138 0.7499975 1.0000\n O O15 1.0 0.7134610300000003 0.8724100000000004 0.25000012 1.0000\n O O16 1.0 0.2865391200000001 0.12759035000000007 0.7499998499999998 1.0000\n O O17 1.0 0.1275908700000002 0.8410494600000004 0.25000022999999993 1.0000\n O O18 1.0 0.87240763 0.15894813000000008 0.75000054 1.0000\n O O19 1.0 0.38381068 0.08295861000000003 0.25000022999999993 1.0000\n O O20 1.0 0.6161877400000002 0.9170414100000003 0.75000009 1.0000\n O O21 1.0 0.9170403200000001 0.30085365 0.25000026 1.0000\n O O22 1.0 0.0829588300000002 0.6991460900000004 0.7499998399999999 1.0000\n O O23 1.0 0.69914617 0.6161872 0.25000022 1.0000\n O O24 1.0 0.30085424000000005 0.38381288 0.74999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb2Cl6O24Mn\n_chemical_formula_sum \"Tb2 Cl6 O24 Mn1\"\n_cell_length_a 9.40842427\n_cell_length_b 9.40841325\n_cell_length_c 5.5784382\n_cell_angle_alpha 89.99994258999999\n_cell_angle_beta 90.00005791\n_cell_angle_gamma 120.00012651000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6666659700000003 0.33333384 0.24999993999999992 1.0000\n Tb Tb2 1.0 0.33333351000000006 0.6666662 0.7500002799999997 1.0000\n Cl Cl1 1.0 0.09325377 0.39177749 0.25000022 1.0000\n Cl Cl2 1.0 0.90674488 0.60822184 0.74999937 1.0000\n Cl Cl3 1.0 0.60822233 0.70147669 0.25000019 1.0000\n Cl Cl4 1.0 0.39177819 0.29852342 0.74999995 1.0000\n Cl Cl5 1.0 0.2985242700000002 0.9067457900000003 0.25000048 1.0000\n Cl Cl6 1.0 0.70147853 0.09325599000000004 0.75000027 1.0000\n O O1 1.0 0.14615030999999998 0.4985713 0.04093677 1.0000\n O O2 1.0 0.85384897 0.50142973 0.95906311 1.0000\n O O3 1.0 0.5014292000000004 0.6475793900000003 0.04093577 1.0000\n O O4 1.0 0.85384921 0.5014289 0.5409365 1.0000\n O O5 1.0 0.4985705100000001 0.35242021 0.95906347 1.0000\n O O6 1.0 0.14615052000000003 0.49857080000000004 0.45906422999999996 1.0000\n O O7 1.0 0.3524205200000002 0.8538499 0.0409377 1.0000\n O O8 1.0 0.49857058000000004 0.3524204100000002 0.54093673 1.0000\n O O9 1.0 0.6475802 0.14615022 0.95906233 1.0000\n O O10 1.0 0.50142915 0.64757942 0.4590641599999999 1.0000\n O O11 1.0 0.64758031 0.14615037 0.54093783 1.0000\n O O12 1.0 0.3524204400000002 0.8538501400000004 0.45906374999999994 1.0000\n O O13 1.0 0.15894788 0.28653981 0.25000013 1.0000\n O O14 1.0 0.8410521300000001 0.71346138 0.7499975 1.0000\n O O15 1.0 0.7134610300000003 0.8724100000000004 0.25000012 1.0000\n O O16 1.0 0.2865391200000001 0.12759035000000007 0.7499998499999998 1.0000\n O O17 1.0 0.1275908700000002 0.8410494600000004 0.25000022999999993 1.0000\n O O18 1.0 0.87240763 0.15894813000000008 0.75000054 1.0000\n O O19 1.0 0.38381068 0.08295861000000003 0.25000022999999993 1.0000\n O O20 1.0 0.6161877400000002 0.9170414100000003 0.75000009 1.0000\n O O21 1.0 0.9170403200000001 0.30085365 0.25000026 1.0000\n O O22 1.0 0.0829588300000002 0.6991460900000004 0.7499998399999999 1.0000\n O O23 1.0 0.69914617 0.6161872 0.25000022 1.0000\n O O24 1.0 0.30085424000000005 0.38381288 0.74999993 1.0000\n Mn Mn1 1.0 0.33180766836000003 0.42167683108 0.63650001356 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "660b1b49-1e1a-4e8c-ba78-df1bfdaebc06", "mp_id": "mp-554501", "action_prompt": "Insert a Pt atom in the line between atoms at indices 37 and 42, and the inserted atom must be 5.94 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Os6Cl2O30\n_chemical_formula_sum \"Ba10 Os6 Cl2 O30\"\n_cell_length_a 11.11547635\n_cell_length_b 11.11547635\n_cell_length_c 7.974835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.264857 0.767727 1.0000\n Ba Ba2 1.0 0.0 0.735143 0.2677269999999998 1.0000\n Ba Ba3 1.0 0.26485700000000006 0.264857 0.2677269999999998 1.0000\n Ba Ba4 1.0 0.735143 0.0 0.2677269999999998 1.0000\n Ba Ba5 1.0 0.26485700000000006 0.0 0.767727 1.0000\n Ba Ba6 1.0 0.666667 0.333333 0.503898 1.0000\n Ba Ba7 1.0 0.735143 0.735143 0.767727 1.0000\n Ba Ba8 1.0 0.33333300000000005 0.6666670000000001 0.503898 1.0000\n Ba Ba9 1.0 0.666667 0.333333 0.0038979999999999987 1.0000\n Ba Ba10 1.0 0.33333300000000005 0.6666670000000001 0.0038979999999999987 1.0000\n Os Os1 1.0 0.3878790000000001 0.0 0.215152 1.0000\n Os Os2 1.0 0.0 0.612121 0.7151519999999997 1.0000\n Os Os3 1.0 0.612121 0.612121 0.215152 1.0000\n Os Os4 1.0 0.3878790000000001 0.387879 0.7151519999999997 1.0000\n Os Os5 1.0 0.0 0.387879 0.215152 1.0000\n Os Os6 1.0 0.612121 0.0 0.7151519999999997 1.0000\n Cl Cl1 1.0 0.0 0.0 0.039154 1.0000\n Cl Cl2 1.0 0.0 0.0 0.5391539999999997 1.0000\n O O1 1.0 0.2572760000000001 0.868753 0.06851199999999996 1.0000\n O O2 1.0 0.5537700000000002 0.42381500000000005 0.2473279999999999 1.0000\n O O3 1.0 0.38852400000000004 0.131247 0.06851199999999996 1.0000\n O O4 1.0 0.8700460000000002 0.42381500000000005 0.747328 1.0000\n O O5 1.0 0.44623000000000007 0.576185 0.747328 1.0000\n O O6 1.0 0.55377 0.129954 0.747328 1.0000\n O O7 1.0 0.5761850000000001 0.44623 0.747328 1.0000\n O O8 1.0 0.29364700000000005 0.0 0.3903579999999998 1.0000\n O O9 1.0 0.131247 0.388524 0.06851199999999996 1.0000\n O O10 1.0 0.29364700000000005 0.293647 0.8903579999999996 1.0000\n O O11 1.0 0.0 0.706353 0.8903579999999996 1.0000\n O O12 1.0 0.706353 0.0 0.8903579999999996 1.0000\n O O13 1.0 0.42381500000000005 0.55377 0.2473279999999999 1.0000\n O O14 1.0 0.706353 0.706353 0.3903579999999998 1.0000\n O O15 1.0 0.0 0.293647 0.3903579999999998 1.0000\n O O16 1.0 0.12995400000000007 0.55377 0.747328 1.0000\n O O17 1.0 0.611476 0.868753 0.568512 1.0000\n O O18 1.0 0.38852400000000004 0.257276 0.568512 1.0000\n O O19 1.0 0.742724 0.131247 0.568512 1.0000\n O O20 1.0 0.8687530000000002 0.257276 0.06851199999999996 1.0000\n O O21 1.0 0.25727600000000006 0.388524 0.568512 1.0000\n O O22 1.0 0.8700460000000002 0.44623 0.2473279999999999 1.0000\n O O23 1.0 0.6114759999999999 0.742724 0.06851199999999996 1.0000\n O O24 1.0 0.129954 0.576185 0.2473279999999999 1.0000\n O O25 1.0 0.44623000000000007 0.8700460000000001 0.2473279999999999 1.0000\n O O26 1.0 0.742724 0.611476 0.06851199999999996 1.0000\n O O27 1.0 0.131247 0.742724 0.568512 1.0000\n O O28 1.0 0.5761850000000001 0.129954 0.2473279999999999 1.0000\n O O29 1.0 0.42381500000000005 0.8700460000000001 0.747328 1.0000\n O O30 1.0 0.8687530000000002 0.611476 0.568512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Os6Cl2O30Pt\n_chemical_formula_sum \"Ba10 Os6 Cl2 O30 Pt1\"\n_cell_length_a 11.11547635\n_cell_length_b 11.11547635\n_cell_length_c 7.974835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.264857 0.767727 1.0000\n Ba Ba2 1.0 0.0 0.735143 0.2677269999999998 1.0000\n Ba Ba3 1.0 0.26485700000000006 0.264857 0.2677269999999998 1.0000\n Ba Ba4 1.0 0.735143 0.0 0.2677269999999998 1.0000\n Ba Ba5 1.0 0.26485700000000006 0.0 0.767727 1.0000\n Ba Ba6 1.0 0.666667 0.333333 0.503898 1.0000\n Ba Ba7 1.0 0.735143 0.735143 0.767727 1.0000\n Ba Ba8 1.0 0.33333300000000005 0.6666670000000001 0.503898 1.0000\n Ba Ba9 1.0 0.666667 0.333333 0.0038979999999999987 1.0000\n Ba Ba10 1.0 0.33333300000000005 0.6666670000000001 0.0038979999999999987 1.0000\n Os Os1 1.0 0.3878790000000001 0.0 0.215152 1.0000\n Os Os2 1.0 0.0 0.612121 0.7151519999999997 1.0000\n Os Os3 1.0 0.612121 0.612121 0.215152 1.0000\n Os Os4 1.0 0.3878790000000001 0.387879 0.7151519999999997 1.0000\n Os Os5 1.0 0.0 0.387879 0.215152 1.0000\n Os Os6 1.0 0.612121 0.0 0.7151519999999997 1.0000\n Cl Cl1 1.0 0.0 0.0 0.039154 1.0000\n Cl Cl2 1.0 0.0 0.0 0.5391539999999997 1.0000\n O O1 1.0 0.2572760000000001 0.868753 0.06851199999999996 1.0000\n O O2 1.0 0.5537700000000002 0.42381500000000005 0.2473279999999999 1.0000\n O O3 1.0 0.38852400000000004 0.131247 0.06851199999999996 1.0000\n O O4 1.0 0.8700460000000002 0.42381500000000005 0.747328 1.0000\n O O5 1.0 0.44623000000000007 0.576185 0.747328 1.0000\n O O6 1.0 0.55377 0.129954 0.747328 1.0000\n O O7 1.0 0.5761850000000001 0.44623 0.747328 1.0000\n O O8 1.0 0.29364700000000005 0.0 0.3903579999999998 1.0000\n O O9 1.0 0.131247 0.388524 0.06851199999999996 1.0000\n O O10 1.0 0.29364700000000005 0.293647 0.8903579999999996 1.0000\n O O11 1.0 0.0 0.706353 0.8903579999999996 1.0000\n O O12 1.0 0.706353 0.0 0.8903579999999996 1.0000\n O O13 1.0 0.42381500000000005 0.55377 0.2473279999999999 1.0000\n O O14 1.0 0.706353 0.706353 0.3903579999999998 1.0000\n O O15 1.0 0.0 0.293647 0.3903579999999998 1.0000\n O O16 1.0 0.12995400000000007 0.55377 0.747328 1.0000\n O O17 1.0 0.611476 0.868753 0.568512 1.0000\n O O18 1.0 0.38852400000000004 0.257276 0.568512 1.0000\n O O19 1.0 0.742724 0.131247 0.568512 1.0000\n O O20 1.0 0.8687530000000002 0.257276 0.06851199999999996 1.0000\n O O21 1.0 0.25727600000000006 0.388524 0.568512 1.0000\n O O22 1.0 0.8700460000000002 0.44623 0.2473279999999999 1.0000\n O O23 1.0 0.6114759999999999 0.742724 0.06851199999999996 1.0000\n O O24 1.0 0.129954 0.576185 0.2473279999999999 1.0000\n O O25 1.0 0.44623000000000007 0.8700460000000001 0.2473279999999999 1.0000\n O O26 1.0 0.742724 0.611476 0.06851199999999996 1.0000\n O O27 1.0 0.131247 0.742724 0.568512 1.0000\n O O28 1.0 0.5761850000000001 0.129954 0.2473279999999999 1.0000\n O O29 1.0 0.42381500000000005 0.8700460000000001 0.747328 1.0000\n O O30 1.0 0.8687530000000002 0.611476 0.568512 1.0000\n Pt Pt1 1.0 0.6207319990000002 0.61697199 0.1734769919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a7b3299-483c-45d5-b9a0-1031275772f8", "mp_id": "mp-647450", "action_prompt": "Insert a Mo atom in the line between atoms at indices 18 and 7, and the inserted atom must be 1.60 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ca8Ti4Si8O32F4\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si8 O32 F4\"\n_cell_length_a 5.804294\n_cell_length_b 7.60714591\n_cell_length_c 19.27502629\n_cell_angle_alpha 101.30828057000001\n_cell_angle_beta 90.28643214\n_cell_angle_gamma 89.97194391\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.270082 0.500046 0.49594999999999995 1.0000\n Na Na2 1.0 0.9769479999999999 0.0007780000000000102 0.997093 1.0000\n Na Na3 1.0 0.9813989999999999 0.4966470000000001 0.9979859999999998 1.0000\n Na Na4 1.0 0.27589 0.04594500000000001 0.498079 1.0000\n Ca Ca1 1.0 0.07512 0.658062 0.32855 1.0000\n Ca Ca2 1.0 0.4645409999999999 0.32963799999999993 0.6742659999999999 1.0000\n Ca Ca3 1.0 0.78636 0.8368990000000003 0.176415 1.0000\n Ca Ca4 1.0 0.4617679999999999 0.831152 0.671929 1.0000\n Ca Ca5 1.0 0.187567 0.65765 0.821775 1.0000\n Ca Ca6 1.0 0.778773 0.334679 0.17905499999999994 1.0000\n Ca Ca7 1.0 0.177207 0.162035 0.823473 1.0000\n Ca Ca8 1.0 0.07197799999999999 0.15420299999999998 0.3266479999999999 1.0000\n Ti Ti1 1.0 0.776012 0.8721430000000002 0.5009609999999999 1.0000\n Ti Ti2 1.0 0.534995 0.23669200000000012 0.9749709999999999 1.0000\n Ti Ti3 1.0 0.4112509999999999 0.7637690000000004 0.026973999999999995 1.0000\n Ti Ti4 1.0 0.7801389999999999 0.31480300000000017 0.502991 1.0000\n Si Si1 1.0 0.29294 0.09460900000000001 0.15321599999999994 1.0000\n Si Si2 1.0 0.579234 0.43165000000000003 0.35444199999999987 1.0000\n Si Si3 1.0 0.684565 0.9044329999999999 0.8444609999999998 1.0000\n Si Si4 1.0 0.684216 0.44180099999999994 0.8479769999999999 1.0000\n Si Si5 1.0 0.9501759999999999 0.582727 0.650883 1.0000\n Si Si6 1.0 0.94735 0.04952099999999997 0.6503699999999999 1.0000\n Si Si7 1.0 0.576789 0.899476 0.35152399999999995 1.0000\n Si Si8 1.0 0.291175 0.560255 0.15698499999999996 1.0000\n O O1 1.0 0.7112439999999999 0.7727490000000005 0.048094999999999985 1.0000\n O O2 1.0 0.702904 0.5897800000000003 0.686228 1.0000\n O O3 1.0 0.66425 0.411073 0.928537 1.0000\n O O4 1.0 0.681211 0.276456 0.058279 1.0000\n O O5 1.0 0.66661 0.021373999999999962 0.9241399999999999 1.0000\n O O6 1.0 0.234228 0.228057 0.953489 1.0000\n O O7 1.0 0.319107 0.911009 0.325208 1.0000\n O O8 1.0 0.05711399999999999 0.600626 0.201724 1.0000\n O O9 1.0 0.540705 0.261514 0.555131 1.0000\n O O10 1.0 0.611148 0.9865520000000003 0.434868 1.0000\n O O11 1.0 0.609037 0.41839199999999993 0.4365049999999999 1.0000\n O O12 1.0 0.319762 0.398626 0.327545 1.0000\n O O13 1.0 0.056685 0.09040699999999999 0.19604499999999997 1.0000\n O O14 1.0 0.9514079999999998 0.053248000000000004 0.566238 1.0000\n O O15 1.0 0.803988 0.3861700000000002 0.306147 1.0000\n O O16 1.0 0.273163 0.9837500000000003 0.072557 1.0000\n O O17 1.0 0.451534 0.9000440000000002 0.7990739999999997 1.0000\n O O18 1.0 0.262862 0.6048440000000004 0.07857099999999999 1.0000\n O O19 1.0 0.539438 0.09291000000000003 0.18863799999999997 1.0000\n O O20 1.0 0.704416 0.08297599999999997 0.6872819999999997 1.0000\n O O21 1.0 0.9397039999999998 0.907083 0.814717 1.0000\n O O22 1.0 0.98574 0.73074 0.45115 1.0000\n O O23 1.0 0.8015819999999999 0.900845 0.3038799999999999 1.0000\n O O24 1.0 0.939052 0.40687299999999993 0.8186739999999997 1.0000\n O O25 1.0 0.55878 0.782681 0.548979 1.0000\n O O26 1.0 0.967559 0.47308400000000017 0.57014 1.0000\n O O27 1.0 0.186061 0.10150799999999996 0.6915479999999999 1.0000\n O O28 1.0 0.008555999999999996 0.2088240000000001 0.446628 1.0000\n O O29 1.0 0.453317 0.395608 0.802168 1.0000\n O O30 1.0 0.540272 0.591872 0.19134 1.0000\n O O31 1.0 0.18844 0.5808660000000001 0.693776 1.0000\n O O32 1.0 0.272272 0.7196930000000002 0.9426959999999998 1.0000\n F F1 1.0 0.683371 0.6837 0.865802 1.0000\n F F2 1.0 0.9841609999999998 0.8044020000000003 0.6330249999999998 1.0000\n F F3 1.0 0.260879 0.318459 0.133933 1.0000\n F F4 1.0 0.579967 0.670593 0.36427 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ca8Ti4Si8O32F4Mo\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si8 O32 F4 Mo1\"\n_cell_length_a 5.804294\n_cell_length_b 7.60714591\n_cell_length_c 19.27502629\n_cell_angle_alpha 101.30828057000001\n_cell_angle_beta 90.28643214\n_cell_angle_gamma 89.97194391\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.270082 0.500046 0.49594999999999995 1.0000\n Na Na2 1.0 0.9769479999999999 0.0007780000000000102 0.997093 1.0000\n Na Na3 1.0 0.9813989999999999 0.4966470000000001 0.9979859999999998 1.0000\n Na Na4 1.0 0.27589 0.04594500000000001 0.498079 1.0000\n Ca Ca1 1.0 0.07512 0.658062 0.32855 1.0000\n Ca Ca2 1.0 0.4645409999999999 0.32963799999999993 0.6742659999999999 1.0000\n Ca Ca3 1.0 0.78636 0.8368990000000003 0.176415 1.0000\n Ca Ca4 1.0 0.4617679999999999 0.831152 0.671929 1.0000\n Ca Ca5 1.0 0.187567 0.65765 0.821775 1.0000\n Ca Ca6 1.0 0.778773 0.334679 0.17905499999999994 1.0000\n Ca Ca7 1.0 0.177207 0.162035 0.823473 1.0000\n Ca Ca8 1.0 0.07197799999999999 0.15420299999999998 0.3266479999999999 1.0000\n Ti Ti1 1.0 0.776012 0.8721430000000002 0.5009609999999999 1.0000\n Ti Ti2 1.0 0.534995 0.23669200000000012 0.9749709999999999 1.0000\n Ti Ti3 1.0 0.4112509999999999 0.7637690000000004 0.026973999999999995 1.0000\n Ti Ti4 1.0 0.7801389999999999 0.31480300000000017 0.502991 1.0000\n Si Si1 1.0 0.29294 0.09460900000000001 0.15321599999999994 1.0000\n Si Si2 1.0 0.579234 0.43165000000000003 0.35444199999999987 1.0000\n Si Si3 1.0 0.684565 0.9044329999999999 0.8444609999999998 1.0000\n Si Si4 1.0 0.684216 0.44180099999999994 0.8479769999999999 1.0000\n Si Si5 1.0 0.9501759999999999 0.582727 0.650883 1.0000\n Si Si6 1.0 0.94735 0.04952099999999997 0.6503699999999999 1.0000\n Si Si7 1.0 0.576789 0.899476 0.35152399999999995 1.0000\n Si Si8 1.0 0.291175 0.560255 0.15698499999999996 1.0000\n O O1 1.0 0.7112439999999999 0.7727490000000005 0.048094999999999985 1.0000\n O O2 1.0 0.702904 0.5897800000000003 0.686228 1.0000\n O O3 1.0 0.66425 0.411073 0.928537 1.0000\n O O4 1.0 0.681211 0.276456 0.058279 1.0000\n O O5 1.0 0.66661 0.021373999999999962 0.9241399999999999 1.0000\n O O6 1.0 0.234228 0.228057 0.953489 1.0000\n O O7 1.0 0.319107 0.911009 0.325208 1.0000\n O O8 1.0 0.05711399999999999 0.600626 0.201724 1.0000\n O O9 1.0 0.540705 0.261514 0.555131 1.0000\n O O10 1.0 0.611148 0.9865520000000003 0.434868 1.0000\n O O11 1.0 0.609037 0.41839199999999993 0.4365049999999999 1.0000\n O O12 1.0 0.319762 0.398626 0.327545 1.0000\n O O13 1.0 0.056685 0.09040699999999999 0.19604499999999997 1.0000\n O O14 1.0 0.9514079999999998 0.053248000000000004 0.566238 1.0000\n O O15 1.0 0.803988 0.3861700000000002 0.306147 1.0000\n O O16 1.0 0.273163 0.9837500000000003 0.072557 1.0000\n O O17 1.0 0.451534 0.9000440000000002 0.7990739999999997 1.0000\n O O18 1.0 0.262862 0.6048440000000004 0.07857099999999999 1.0000\n O O19 1.0 0.539438 0.09291000000000003 0.18863799999999997 1.0000\n O O20 1.0 0.704416 0.08297599999999997 0.6872819999999997 1.0000\n O O21 1.0 0.9397039999999998 0.907083 0.814717 1.0000\n O O22 1.0 0.98574 0.73074 0.45115 1.0000\n O O23 1.0 0.8015819999999999 0.900845 0.3038799999999999 1.0000\n O O24 1.0 0.939052 0.40687299999999993 0.8186739999999997 1.0000\n O O25 1.0 0.55878 0.782681 0.548979 1.0000\n O O26 1.0 0.967559 0.47308400000000017 0.57014 1.0000\n O O27 1.0 0.186061 0.10150799999999996 0.6915479999999999 1.0000\n O O28 1.0 0.008555999999999996 0.2088240000000001 0.446628 1.0000\n O O29 1.0 0.453317 0.395608 0.802168 1.0000\n O O30 1.0 0.540272 0.591872 0.19134 1.0000\n O O31 1.0 0.18844 0.5808660000000001 0.693776 1.0000\n O O32 1.0 0.272272 0.7196930000000002 0.9426959999999998 1.0000\n F F1 1.0 0.683371 0.6837 0.865802 1.0000\n F F2 1.0 0.9841609999999998 0.8044020000000003 0.6330249999999998 1.0000\n F F3 1.0 0.260879 0.318459 0.133933 1.0000\n F F4 1.0 0.579967 0.670593 0.36427 1.0000\n Mo Mo1 1.0 0.5825239739999999 0.8708703019999999 0.7654413439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa659c97-3a51-4a1c-8ed1-469b76ab2e02", "mp_id": "mp-1078304", "action_prompt": "Insert a Ni atom in the line between atoms at indices 8 and 9, and the inserted atom must be 2.96 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al2Pd4\n_chemical_formula_sum \"Ca4 Al2 Pd4\"\n_cell_length_a 5.7552724\n_cell_length_b 5.7552724\n_cell_length_c 7.739874039999999\n_cell_angle_alpha 79.29396929\n_cell_angle_beta 79.29396929\n_cell_angle_gamma 60.17454648000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.78128966 0.51830458 0.35108579 1.0000\n Ca Ca2 1.0 0.48169542000000004 0.21871034 0.14891421 1.0000\n Ca Ca3 1.0 0.21871034 0.48169542 0.64891421 1.0000\n Ca Ca4 1.0 0.5183045799999999 0.78128966 0.85108579 1.0000\n Al Al1 1.0 0.12033540000000005 0.8796645999999999 0.25 1.0000\n Al Al2 1.0 0.8796646000000002 0.1203354 0.75 1.0000\n Pd Pd1 1.0 0.004326699999999992 0.74082059 0.00322364 1.0000\n Pd Pd2 1.0 0.2591794100000001 0.9956733 0.49677636 1.0000\n Pd Pd3 1.0 0.9956733000000004 0.25917941 0.99677636 1.0000\n Pd Pd4 1.0 0.7408205900000001 0.0043266999999999976 0.50322364 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al2Pd4Ni\n_chemical_formula_sum \"Ca4 Al2 Pd4 Ni1\"\n_cell_length_a 5.7552724\n_cell_length_b 5.7552724\n_cell_length_c 7.739874039999999\n_cell_angle_alpha 79.29396929\n_cell_angle_beta 79.29396929\n_cell_angle_gamma 60.17454648000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.78128966 0.51830458 0.35108579 1.0000\n Ca Ca2 1.0 0.48169542000000004 0.21871034 0.14891421 1.0000\n Ca Ca3 1.0 0.21871034 0.48169542 0.64891421 1.0000\n Ca Ca4 1.0 0.5183045799999999 0.78128966 0.85108579 1.0000\n Al Al1 1.0 0.12033540000000005 0.8796645999999999 0.25 1.0000\n Al Al2 1.0 0.8796646000000002 0.1203354 0.75 1.0000\n Pd Pd1 1.0 0.004326699999999992 0.74082059 0.00322364 1.0000\n Pd Pd2 1.0 0.2591794100000001 0.9956733 0.49677636 1.0000\n Pd Pd3 1.0 0.9956733000000004 0.25917941 0.99677636 1.0000\n Pd Pd4 1.0 0.7408205900000001 0.0043266999999999976 0.50322364 1.0000\n Ni Ni1 1.0 0.8453102011000003 0.10881631109999998 0.7055802552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f7edac6-ae8d-4c54-abb7-551fb76c49dd", "mp_id": "mp-1101787", "action_prompt": "Insert a Ac atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.94 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si10\n_chemical_formula_sum \"La2 Si10\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si10Ac\n_chemical_formula_sum \"La2 Si10 Ac1\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n Ac Ac1 1.0 0.4279228090000003 0.4279228089999998 0.09434973000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50efef4a-5b12-49db-9959-749ff7d1b1e8", "mp_id": "mp-1220847", "action_prompt": "Insert a Ho atom in the line between atoms at indices 15 and 17, and the inserted atom must be 2.94 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Sm4Ge4Se17\n_chemical_formula_sum \"Na6 Sm4 Ge4 Se17\"\n_cell_length_a 12.81247054\n_cell_length_b 12.81247054\n_cell_length_c 6.99168961\n_cell_angle_alpha 78.20347702\n_cell_angle_beta 78.20347702\n_cell_angle_gamma 51.53427954000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4096020000000001 0.40337199999999995 0.8427690000000001 1.0000\n Na Na2 1.0 0.5966279999999999 0.5903980000000001 0.157231 1.0000\n Na Na3 1.0 0.6018279999999998 0.588631 0.705245 1.0000\n Na Na4 1.0 0.411369 0.398172 0.294755 1.0000\n Na Na5 1.0 0.822155 0.164388 0.242695 1.0000\n Na Na6 1.0 0.835612 0.177845 0.757305 1.0000\n Sm Sm1 1.0 0.6707520000000002 0.945713 0.4236690000000001 1.0000\n Sm Sm2 1.0 0.05428699999999988 0.32924800000000015 0.576331 1.0000\n Sm Sm3 1.0 0.32769699999999996 0.043489 0.084352 1.0000\n Sm Sm4 1.0 0.9565109999999997 0.6723030000000002 0.9156480000000001 1.0000\n Ge Ge1 1.0 0.347244 0.949393 0.619082 1.0000\n Ge Ge2 1.0 0.05060699999999993 0.6527560000000001 0.380918 1.0000\n Ge Ge3 1.0 0.645628 0.05238300000000002 0.889371 1.0000\n Ge Ge4 1.0 0.9476169999999998 0.35437200000000013 0.110629 1.0000\n Se Se1 1.0 0.623831 0.183057 0.579393 1.0000\n Se Se2 1.0 0.816943 0.376169 0.420607 1.0000\n Se Se3 1.0 0.36243300000000006 0.823838 0.923064 1.0000\n Se Se4 1.0 0.17616199999999982 0.6375670000000002 0.076936 1.0000\n Se Se5 1.0 0.867455 0.652548 0.34922500000000006 1.0000\n Se Se6 1.0 0.347452 0.13254500000000002 0.650775 1.0000\n Se Se7 1.0 0.13485500000000003 0.345053 0.144922 1.0000\n Se Se8 1.0 0.654947 0.8651450000000002 0.855078 1.0000\n Se Se9 1.0 0.528904 0.824371 0.375261 1.0000\n Se Se10 1.0 0.17562899999999995 0.4710960000000001 0.624739 1.0000\n Se Se11 1.0 0.465848 0.16159300000000001 0.140345 1.0000\n Se Se12 1.0 0.8384070000000007 0.534152 0.859655 1.0000\n Se Se13 1.0 0.8422359999999999 0.9520120000000002 0.041256 1.0000\n Se Se14 1.0 0.04798800000000003 0.15776399999999996 0.958744 1.0000\n Se Se15 1.0 0.152775 0.05685600000000001 0.458797 1.0000\n Se Se16 1.0 0.9431439999999998 0.8472250000000001 0.541203 1.0000\n Se Se17 1.0 0.611754 0.388246 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Sm4Ge4Se17Ho\n_chemical_formula_sum \"Na6 Sm4 Ge4 Se17 Ho1\"\n_cell_length_a 12.81247054\n_cell_length_b 12.81247054\n_cell_length_c 6.99168961\n_cell_angle_alpha 78.20347702\n_cell_angle_beta 78.20347702\n_cell_angle_gamma 51.53427954000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4096020000000001 0.40337199999999995 0.8427690000000001 1.0000\n Na Na2 1.0 0.5966279999999999 0.5903980000000001 0.157231 1.0000\n Na Na3 1.0 0.6018279999999998 0.588631 0.705245 1.0000\n Na Na4 1.0 0.411369 0.398172 0.294755 1.0000\n Na Na5 1.0 0.822155 0.164388 0.242695 1.0000\n Na Na6 1.0 0.835612 0.177845 0.757305 1.0000\n Sm Sm1 1.0 0.6707520000000002 0.945713 0.4236690000000001 1.0000\n Sm Sm2 1.0 0.05428699999999988 0.32924800000000015 0.576331 1.0000\n Sm Sm3 1.0 0.32769699999999996 0.043489 0.084352 1.0000\n Sm Sm4 1.0 0.9565109999999997 0.6723030000000002 0.9156480000000001 1.0000\n Ge Ge1 1.0 0.347244 0.949393 0.619082 1.0000\n Ge Ge2 1.0 0.05060699999999993 0.6527560000000001 0.380918 1.0000\n Ge Ge3 1.0 0.645628 0.05238300000000002 0.889371 1.0000\n Ge Ge4 1.0 0.9476169999999998 0.35437200000000013 0.110629 1.0000\n Se Se1 1.0 0.623831 0.183057 0.579393 1.0000\n Se Se2 1.0 0.816943 0.376169 0.420607 1.0000\n Se Se3 1.0 0.36243300000000006 0.823838 0.923064 1.0000\n Se Se4 1.0 0.17616199999999982 0.6375670000000002 0.076936 1.0000\n Se Se5 1.0 0.867455 0.652548 0.34922500000000006 1.0000\n Se Se6 1.0 0.347452 0.13254500000000002 0.650775 1.0000\n Se Se7 1.0 0.13485500000000003 0.345053 0.144922 1.0000\n Se Se8 1.0 0.654947 0.8651450000000002 0.855078 1.0000\n Se Se9 1.0 0.528904 0.824371 0.375261 1.0000\n Se Se10 1.0 0.17562899999999995 0.4710960000000001 0.624739 1.0000\n Se Se11 1.0 0.465848 0.16159300000000001 0.140345 1.0000\n Se Se12 1.0 0.8384070000000007 0.534152 0.859655 1.0000\n Se Se13 1.0 0.8422359999999999 0.9520120000000002 0.041256 1.0000\n Se Se14 1.0 0.04798800000000003 0.15776399999999996 0.958744 1.0000\n Se Se15 1.0 0.152775 0.05685600000000001 0.458797 1.0000\n Se Se16 1.0 0.9431439999999998 0.8472250000000001 0.541203 1.0000\n Se Se17 1.0 0.611754 0.388246 0.0 1.0000\n Ho Ho1 1.0 0.5631937239999999 0.4796826080000001 0.28451328400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64d56830-9418-41c5-9441-73c928c99835", "mp_id": "mp-1214585", "action_prompt": "Insert a Tm atom in the line between atoms at indices 3 and 11, and the inserted atom must be 4.18 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PrCu3O6\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PrCu3O6Tm\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6 Tm1\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n Tm Tm1 1.0 0.0 0.0 0.7023380899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6c6f93a-f50d-4080-bfe9-9d6575fa40a5", "mp_id": "mp-756100", "action_prompt": "Insert a Sb atom in the line between atoms at indices 0 and 4, and the inserted atom must be 2.83 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F8\n_chemical_formula_sum \"Li2 Fe2 F8\"\n_cell_length_a 6.05218545\n_cell_length_b 6.05218545\n_cell_length_c 5.32375247\n_cell_angle_alpha 87.10378728000002\n_cell_angle_beta 87.10378728000002\n_cell_angle_gamma 55.89357918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 3.6688334612256686e-17 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.8347229999999999 0.16527700000000003 0.75 1.0000\n Fe Fe2 1.0 0.16527699999999998 0.834723 0.25 1.0000\n F F1 1.0 0.992899 0.19540300000000002 0.41428400000000004 1.0000\n F F2 1.0 0.502718 0.7690990000000001 0.290575 1.0000\n F F3 1.0 0.19540299999999997 0.992899 0.914284 1.0000\n F F4 1.0 0.769099 0.502718 0.790575 1.0000\n F F5 1.0 0.23090099999999988 0.497282 0.20942499999999997 1.0000\n F F6 1.0 0.804597 0.007101000000000001 0.085716 1.0000\n F F7 1.0 0.4972819999999999 0.23090100000000002 0.709425 1.0000\n F F8 1.0 0.007101000000000034 0.804597 0.585716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F8Sb\n_chemical_formula_sum \"Li2 Fe2 F8 Sb1\"\n_cell_length_a 6.05218545\n_cell_length_b 6.05218545\n_cell_length_c 5.32375247\n_cell_angle_alpha 87.10378728000002\n_cell_angle_beta 87.10378728000002\n_cell_angle_gamma 55.89357918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 3.6688334612256686e-17 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.8347229999999999 0.16527700000000003 0.75 1.0000\n Fe Fe2 1.0 0.16527699999999998 0.834723 0.25 1.0000\n F F1 1.0 0.992899 0.19540300000000002 0.41428400000000004 1.0000\n F F2 1.0 0.502718 0.7690990000000001 0.290575 1.0000\n F F3 1.0 0.19540299999999997 0.992899 0.914284 1.0000\n F F4 1.0 0.769099 0.502718 0.790575 1.0000\n F F5 1.0 0.23090099999999988 0.497282 0.20942499999999997 1.0000\n F F6 1.0 0.804597 0.007101000000000001 0.085716 1.0000\n F F7 1.0 0.4972819999999999 0.23090100000000002 0.709425 1.0000\n F F8 1.0 0.007101000000000034 0.804597 0.585716 1.0000\n Sb Sb1 1.0 0.8120050669999999 0.12369009900000001 0.262241772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08ea4614-4080-4358-afe5-21fef282d43f", "mp_id": "mp-22420", "action_prompt": "Insert a Li atom in the line between atoms at indices 10 and 23, and the inserted atom must be 2.59 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu4Te4O16\n_chemical_formula_sum \"Cu4 Te4 O16\"\n_cell_length_a 4.70645473\n_cell_length_b 5.51570528\n_cell_length_c 10.33112996\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.43003011999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu4 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.47505904000000004 0.20687865 0.75059258 1.0000\n Te Te2 1.0 0.02494096 0.29312135 0.25059258 1.0000\n Te Te3 1.0 0.97505904 0.70687865 0.74940742 1.0000\n Te Te4 1.0 0.52494096 0.79312135 0.24940742 1.0000\n O O1 1.0 0.30141558 0.23095854 0.91452154 1.0000\n O O2 1.0 0.69858442 0.76904146 0.08547846 1.0000\n O O3 1.0 0.6646408 0.23663269000000003 0.59258923 1.0000\n O O4 1.0 0.80141558 0.73095854 0.58547846 1.0000\n O O5 1.0 0.7831391 0.02964755 0.32664444 1.0000\n O O6 1.0 0.7689735 0.53260174 0.31989119 1.0000\n O O7 1.0 0.2831391 0.52964755 0.17335556 1.0000\n O O8 1.0 0.7310265 0.9673982600000001 0.81989119 1.0000\n O O9 1.0 0.7168609 0.47035245 0.8266444400000001 1.0000\n O O10 1.0 0.1646408 0.73663269 0.90741077 1.0000\n O O11 1.0 0.2168609 0.97035245 0.67335556 1.0000\n O O12 1.0 0.3353592 0.76336731 0.40741077 1.0000\n O O13 1.0 0.2310265 0.46739826000000007 0.68010881 1.0000\n O O14 1.0 0.19858442 0.26904146 0.41452154 1.0000\n O O15 1.0 0.8353592 0.26336731 0.09258923 1.0000\n O O16 1.0 0.2689735 0.03260174 0.18010881 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu4Te4O16Li\n_chemical_formula_sum \"Cu4 Te4 O16 Li1\"\n_cell_length_a 4.70645473\n_cell_length_b 5.51570528\n_cell_length_c 10.33112996\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.43003011999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu4 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.47505904000000004 0.20687865 0.75059258 1.0000\n Te Te2 1.0 0.02494096 0.29312135 0.25059258 1.0000\n Te Te3 1.0 0.97505904 0.70687865 0.74940742 1.0000\n Te Te4 1.0 0.52494096 0.79312135 0.24940742 1.0000\n O O1 1.0 0.30141558 0.23095854 0.91452154 1.0000\n O O2 1.0 0.69858442 0.76904146 0.08547846 1.0000\n O O3 1.0 0.6646408 0.23663269000000003 0.59258923 1.0000\n O O4 1.0 0.80141558 0.73095854 0.58547846 1.0000\n O O5 1.0 0.7831391 0.02964755 0.32664444 1.0000\n O O6 1.0 0.7689735 0.53260174 0.31989119 1.0000\n O O7 1.0 0.2831391 0.52964755 0.17335556 1.0000\n O O8 1.0 0.7310265 0.9673982600000001 0.81989119 1.0000\n O O9 1.0 0.7168609 0.47035245 0.8266444400000001 1.0000\n O O10 1.0 0.1646408 0.73663269 0.90741077 1.0000\n O O11 1.0 0.2168609 0.97035245 0.67335556 1.0000\n O O12 1.0 0.3353592 0.76336731 0.40741077 1.0000\n O O13 1.0 0.2310265 0.46739826000000007 0.68010881 1.0000\n O O14 1.0 0.19858442 0.26904146 0.41452154 1.0000\n O O15 1.0 0.8353592 0.26336731 0.09258923 1.0000\n O O16 1.0 0.2689735 0.03260174 0.18010881 1.0000\n Li Li1 1.0 0.45058479069999996 0.12625194605 0.36943732277999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "371d6b0b-428a-4cc9-af39-f0920b466c7a", "mp_id": "mp-1445089", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 6, and the inserted atom must be 5.92 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo4O12\n_chemical_formula_sum \"Mo4 O12\"\n_cell_length_a 5.400018\n_cell_length_b 5.44034024\n_cell_length_c 7.79665768\n_cell_angle_alpha 89.52433034\n_cell_angle_beta 89.10702316\n_cell_angle_gamma 87.8653719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.477272 0.989558 0.97529 1.0000\n Mo Mo2 1.0 0.96782 0.48131 0.985043 1.0000\n Mo Mo3 1.0 0.9786749999999997 0.486779 0.474951 1.0000\n Mo Mo4 1.0 0.4617559999999999 0.9966329999999999 0.485308 1.0000\n O O1 1.0 0.28804199999999996 0.2868429999999999 0.539189 1.0000\n O O2 1.0 0.7887249999999999 0.22690999999999997 0.473399 1.0000\n O O3 1.0 0.23256500000000002 0.7815639999999998 0.974538 1.0000\n O O4 1.0 0.7353129999999998 0.730188 0.037872 1.0000\n O O5 1.0 0.736151 0.731444 0.482249 1.0000\n O O6 1.0 0.228509 0.782709 0.532421 1.0000\n O O7 1.0 0.7863749999999999 0.22246899999999997 0.033676 1.0000\n O O8 1.0 0.29011 0.28201399999999993 0.981438 1.0000\n O O9 1.0 0.948777 0.4933289999999999 0.758328 1.0000\n O O10 1.0 0.447721 0.009029999999999998 0.258388 1.0000\n O O11 1.0 0.066552 0.50684 0.253929 1.0000\n O O12 1.0 0.565641 0.992377 0.753977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo4O12Pu\n_chemical_formula_sum \"Mo4 O12 Pu1\"\n_cell_length_a 5.400018\n_cell_length_b 5.44034024\n_cell_length_c 7.79665768\n_cell_angle_alpha 89.52433034\n_cell_angle_beta 89.10702316\n_cell_angle_gamma 87.8653719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.477272 0.989558 0.97529 1.0000\n Mo Mo2 1.0 0.96782 0.48131 0.985043 1.0000\n Mo Mo3 1.0 0.9786749999999997 0.486779 0.474951 1.0000\n Mo Mo4 1.0 0.4617559999999999 0.9966329999999999 0.485308 1.0000\n O O1 1.0 0.28804199999999996 0.2868429999999999 0.539189 1.0000\n O O2 1.0 0.7887249999999999 0.22690999999999997 0.473399 1.0000\n O O3 1.0 0.23256500000000002 0.7815639999999998 0.974538 1.0000\n O O4 1.0 0.7353129999999998 0.730188 0.037872 1.0000\n O O5 1.0 0.736151 0.731444 0.482249 1.0000\n O O6 1.0 0.228509 0.782709 0.532421 1.0000\n O O7 1.0 0.7863749999999999 0.22246899999999997 0.033676 1.0000\n O O8 1.0 0.29011 0.28201399999999993 0.981438 1.0000\n O O9 1.0 0.948777 0.4933289999999999 0.758328 1.0000\n O O10 1.0 0.447721 0.009029999999999998 0.258388 1.0000\n O O11 1.0 0.066552 0.50684 0.253929 1.0000\n O O12 1.0 0.565641 0.992377 0.753977 1.0000\n Pu Pu1 1.0 0.351716276 0.7693878879999998 0.752548158 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68203c20-1efb-47dd-820a-171180ca15f9", "mp_id": "mp-1037834", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 34, and the inserted atom must be 2.18 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg30SnO32\n_chemical_formula_sum \"Ca1 Mg30 Sn1 O32\"\n_cell_length_a 8.637652\n_cell_length_b 8.637652\n_cell_length_c 8.633019\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.248572 0.248572 0.0 1.0000\n Mg Mg8 1.0 0.751428 0.248572 0.0 1.0000\n Mg Mg9 1.0 0.248572 0.751428 0.0 1.0000\n Mg Mg10 1.0 0.751428 0.751428 0.0 1.0000\n Mg Mg11 1.0 0.249895 0.249895 0.49999999999999994 1.0000\n Mg Mg12 1.0 0.750105 0.249895 0.49999999999999994 1.0000\n Mg Mg13 1.0 0.249895 0.750105 0.49999999999999994 1.0000\n Mg Mg14 1.0 0.750105 0.750105 0.49999999999999994 1.0000\n Mg Mg15 1.0 0.252731 0.0 0.25328500000000015 1.0000\n Mg Mg16 1.0 0.747269 0.0 0.25328500000000015 1.0000\n Mg Mg17 1.0 0.245777 0.4999999999999999 0.254607 1.0000\n Mg Mg18 1.0 0.754223 0.4999999999999999 0.254607 1.0000\n Mg Mg19 1.0 0.252731 0.0 0.746715 1.0000\n Mg Mg20 1.0 0.747269 0.0 0.746715 1.0000\n Mg Mg21 1.0 0.245777 0.4999999999999999 0.7453930000000001 1.0000\n Mg Mg22 1.0 0.754223 0.4999999999999999 0.7453930000000001 1.0000\n Mg Mg23 1.0 0.0 0.252731 0.25328500000000015 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.245777 0.254607 1.0000\n Mg Mg25 1.0 0.0 0.747269 0.25328500000000015 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.754223 0.254607 1.0000\n Mg Mg27 1.0 0.0 0.252731 0.746715 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.245777 0.7453930000000001 1.0000\n Mg Mg29 1.0 0.0 0.747269 0.746715 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.754223 0.7453930000000001 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262745 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25561500000000015 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25561500000000015 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.2705480000000002 1.0000\n O O5 1.0 0.0 0.0 0.737255 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.744385 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.744385 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.7294520000000002 1.0000\n O O9 1.0 0.250257 0.250257 0.24966400000000002 1.0000\n O O10 1.0 0.749743 0.250257 0.24966400000000002 1.0000\n O O11 1.0 0.250257 0.749743 0.24966400000000002 1.0000\n O O12 1.0 0.749743 0.749743 0.24966400000000002 1.0000\n O O13 1.0 0.250257 0.250257 0.7503360000000003 1.0000\n O O14 1.0 0.749743 0.250257 0.7503360000000003 1.0000\n O O15 1.0 0.250257 0.749743 0.7503360000000003 1.0000\n O O16 1.0 0.749743 0.749743 0.7503360000000003 1.0000\n O O17 1.0 0.259844 0.0 0.0 1.0000\n O O18 1.0 0.740156 0.0 0.0 1.0000\n O O19 1.0 0.231163 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.768837 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.251235 0.0 0.49999999999999994 1.0000\n O O22 1.0 0.748765 0.0 0.49999999999999994 1.0000\n O O23 1.0 0.247062 0.4999999999999999 0.49999999999999994 1.0000\n O O24 1.0 0.752938 0.4999999999999999 0.49999999999999994 1.0000\n O O25 1.0 0.0 0.259844 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.231163 0.0 1.0000\n O O27 1.0 0.0 0.740156 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.768837 0.0 1.0000\n O O29 1.0 0.0 0.251235 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.247062 0.49999999999999994 1.0000\n O O31 1.0 0.0 0.748765 0.49999999999999994 1.0000\n O O32 1.0 0.4999999999999999 0.752938 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg30SnO32Rn\n_chemical_formula_sum \"Ca1 Mg30 Sn1 O32 Rn1\"\n_cell_length_a 8.637652\n_cell_length_b 8.637652\n_cell_length_c 8.633019\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.248572 0.248572 0.0 1.0000\n Mg Mg8 1.0 0.751428 0.248572 0.0 1.0000\n Mg Mg9 1.0 0.248572 0.751428 0.0 1.0000\n Mg Mg10 1.0 0.751428 0.751428 0.0 1.0000\n Mg Mg11 1.0 0.249895 0.249895 0.49999999999999994 1.0000\n Mg Mg12 1.0 0.750105 0.249895 0.49999999999999994 1.0000\n Mg Mg13 1.0 0.249895 0.750105 0.49999999999999994 1.0000\n Mg Mg14 1.0 0.750105 0.750105 0.49999999999999994 1.0000\n Mg Mg15 1.0 0.252731 0.0 0.25328500000000015 1.0000\n Mg Mg16 1.0 0.747269 0.0 0.25328500000000015 1.0000\n Mg Mg17 1.0 0.245777 0.4999999999999999 0.254607 1.0000\n Mg Mg18 1.0 0.754223 0.4999999999999999 0.254607 1.0000\n Mg Mg19 1.0 0.252731 0.0 0.746715 1.0000\n Mg Mg20 1.0 0.747269 0.0 0.746715 1.0000\n Mg Mg21 1.0 0.245777 0.4999999999999999 0.7453930000000001 1.0000\n Mg Mg22 1.0 0.754223 0.4999999999999999 0.7453930000000001 1.0000\n Mg Mg23 1.0 0.0 0.252731 0.25328500000000015 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.245777 0.254607 1.0000\n Mg Mg25 1.0 0.0 0.747269 0.25328500000000015 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.754223 0.254607 1.0000\n Mg Mg27 1.0 0.0 0.252731 0.746715 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.245777 0.7453930000000001 1.0000\n Mg Mg29 1.0 0.0 0.747269 0.746715 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.754223 0.7453930000000001 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262745 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25561500000000015 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25561500000000015 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.2705480000000002 1.0000\n O O5 1.0 0.0 0.0 0.737255 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.744385 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.744385 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.7294520000000002 1.0000\n O O9 1.0 0.250257 0.250257 0.24966400000000002 1.0000\n O O10 1.0 0.749743 0.250257 0.24966400000000002 1.0000\n O O11 1.0 0.250257 0.749743 0.24966400000000002 1.0000\n O O12 1.0 0.749743 0.749743 0.24966400000000002 1.0000\n O O13 1.0 0.250257 0.250257 0.7503360000000003 1.0000\n O O14 1.0 0.749743 0.250257 0.7503360000000003 1.0000\n O O15 1.0 0.250257 0.749743 0.7503360000000003 1.0000\n O O16 1.0 0.749743 0.749743 0.7503360000000003 1.0000\n O O17 1.0 0.259844 0.0 0.0 1.0000\n O O18 1.0 0.740156 0.0 0.0 1.0000\n O O19 1.0 0.231163 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.768837 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.251235 0.0 0.49999999999999994 1.0000\n O O22 1.0 0.748765 0.0 0.49999999999999994 1.0000\n O O23 1.0 0.247062 0.4999999999999999 0.49999999999999994 1.0000\n O O24 1.0 0.752938 0.4999999999999999 0.49999999999999994 1.0000\n O O25 1.0 0.0 0.259844 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.231163 0.0 1.0000\n O O27 1.0 0.0 0.740156 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.768837 0.0 1.0000\n O O29 1.0 0.0 0.251235 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.247062 0.49999999999999994 1.0000\n O O31 1.0 0.0 0.748765 0.49999999999999994 1.0000\n O O32 1.0 0.4999999999999999 0.752938 0.49999999999999994 1.0000\n Rn Rn1 1.0 0.0 0.22699999999999995 0.38904921000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac440408-a348-4c26-a941-5a1c1611c45b", "mp_id": "mp-27442", "action_prompt": "Insert a Mt atom in the line between atoms at indices 17 and 6, and the inserted atom must be 4.52 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Cr4I12\n_chemical_formula_sum \"Rb4 Cr4 I12\"\n_cell_length_a 8.11166476\n_cell_length_b 8.11166476\n_cell_length_c 14.42091642\n_cell_angle_alpha 84.76938546\n_cell_angle_beta 84.76938546\n_cell_angle_gamma 60.11998986000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.31977000000000005 0.347961 0.117844 1.0000\n Rb Rb2 1.0 0.652039 0.68023 0.882156 1.0000\n Rb Rb3 1.0 0.291398 0.385368 0.619424 1.0000\n Rb Rb4 1.0 0.6146319999999998 0.708602 0.380576 1.0000\n Cr Cr1 1.0 0.967071 0.034703000000000005 0.24968799999999997 1.0000\n Cr Cr2 1.0 0.965297 0.03292899999999999 0.750312 1.0000\n Cr Cr3 1.0 0.9326879999999994 0.067312 0.49999999999999994 1.0000\n Cr Cr4 1.0 0.0037989999999999734 0.9962009999999999 0.0 1.0000\n I I1 1.0 0.14421100000000003 0.1888559999999999 0.835827 1.0000\n I I2 1.0 0.8111440000000001 0.8557889999999997 0.164173 1.0000\n I I3 1.0 0.7831739999999999 0.88211 0.663651 1.0000\n I I4 1.0 0.11789 0.21682599999999996 0.336349 1.0000\n I I5 1.0 0.6117720000000001 0.218519 0.3974929999999999 1.0000\n I I6 1.0 0.781481 0.388228 0.602507 1.0000\n I I7 1.0 0.6820129999999993 0.15896700000000002 0.8937769999999998 1.0000\n I I8 1.0 0.841033 0.317987 0.106223 1.0000\n I I9 1.0 0.09851099999999999 0.748645 0.391827 1.0000\n I I10 1.0 0.2513550000000001 0.9014889999999998 0.608173 1.0000\n I I11 1.0 0.1583660000000001 0.6766459999999999 0.8962889999999999 1.0000\n I I12 1.0 0.32335400000000003 0.8416339999999998 0.103711 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Cr4I12Mt\n_chemical_formula_sum \"Rb4 Cr4 I12 Mt1\"\n_cell_length_a 8.11166476\n_cell_length_b 8.11166476\n_cell_length_c 14.42091642\n_cell_angle_alpha 84.76938546\n_cell_angle_beta 84.76938546\n_cell_angle_gamma 60.11998986000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.31977000000000005 0.347961 0.117844 1.0000\n Rb Rb2 1.0 0.652039 0.68023 0.882156 1.0000\n Rb Rb3 1.0 0.291398 0.385368 0.619424 1.0000\n Rb Rb4 1.0 0.6146319999999998 0.708602 0.380576 1.0000\n Cr Cr1 1.0 0.967071 0.034703000000000005 0.24968799999999997 1.0000\n Cr Cr2 1.0 0.965297 0.03292899999999999 0.750312 1.0000\n Cr Cr3 1.0 0.9326879999999994 0.067312 0.49999999999999994 1.0000\n Cr Cr4 1.0 0.0037989999999999734 0.9962009999999999 0.0 1.0000\n I I1 1.0 0.14421100000000003 0.1888559999999999 0.835827 1.0000\n I I2 1.0 0.8111440000000001 0.8557889999999997 0.164173 1.0000\n I I3 1.0 0.7831739999999999 0.88211 0.663651 1.0000\n I I4 1.0 0.11789 0.21682599999999996 0.336349 1.0000\n I I5 1.0 0.6117720000000001 0.218519 0.3974929999999999 1.0000\n I I6 1.0 0.781481 0.388228 0.602507 1.0000\n I I7 1.0 0.6820129999999993 0.15896700000000002 0.8937769999999998 1.0000\n I I8 1.0 0.841033 0.317987 0.106223 1.0000\n I I9 1.0 0.09851099999999999 0.748645 0.391827 1.0000\n I I10 1.0 0.2513550000000001 0.9014889999999998 0.608173 1.0000\n I I11 1.0 0.1583660000000001 0.6766459999999999 0.8962889999999999 1.0000\n I I12 1.0 0.32335400000000003 0.8416339999999998 0.103711 1.0000\n Mt Mt1 1.0 0.7269254339999998 0.3192334539999999 0.532668246 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "027f9e76-aca9-4b88-ba23-3c6d9b6f53cd", "mp_id": "mp-756380", "action_prompt": "Insert a Sc atom in the line between atoms at indices 15 and 5, and the inserted atom must be 1.52 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti3Mn3W2O16\n_chemical_formula_sum \"Li4 Ti3 Mn3 W2 O16\"\n_cell_length_a 6.15143785\n_cell_length_b 6.04086671\n_cell_length_c 9.86907192\n_cell_angle_alpha 90.23716336\n_cell_angle_beta 91.54654732\n_cell_angle_gamma 119.71010629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31283 0.657896 0.9052219999999999 1.0000\n Li Li2 1.0 0.003342999999999985 0.0011599999999999965 0.984455 1.0000\n Li Li3 1.0 0.021066 0.009713000000000001 0.49260300000000007 1.0000\n Li Li4 1.0 0.6513280000000002 0.328174 0.408995 1.0000\n Ti Ti1 1.0 0.19186700000000004 0.8524790000000001 0.21466500000000002 1.0000\n Ti Ti2 1.0 0.169145 0.341149 0.21725299999999997 1.0000\n Ti Ti3 1.0 0.344862 0.18979600000000002 0.722925 1.0000\n Mn Mn1 1.0 0.664519 0.8253 0.208334 1.0000\n Mn Mn2 1.0 0.8457020000000002 0.659974 0.705114 1.0000\n Mn Mn3 1.0 0.831942 0.170063 0.708328 1.0000\n W W1 1.0 0.340965 0.671232 0.488678 1.0000\n W W2 1.0 0.681315 0.340133 0.984692 1.0000\n O O1 1.0 0.18144800000000005 0.8351500000000001 0.589143 1.0000\n O O2 1.0 0.046756 0.521032 0.340349 1.0000\n O O3 1.0 0.30108000000000007 0.651053 0.10987599999999999 1.0000\n O O4 1.0 0.020404 0.0066830000000000014 0.304045 1.0000\n O O5 1.0 0.023828000000000005 0.010227000000000002 0.799004 1.0000\n O O6 1.0 0.187654 0.347234 0.596249 1.0000\n O O7 1.0 0.459076 0.962718 0.341312 1.0000\n O O8 1.0 0.4540030000000001 0.49454000000000004 0.340468 1.0000\n O O9 1.0 0.332269 0.16312500000000002 0.10723500000000001 1.0000\n O O10 1.0 0.6642540000000002 0.8297360000000001 0.569054 1.0000\n O O11 1.0 0.4978100000000001 0.46772500000000006 0.853818 1.0000\n O O12 1.0 0.496444 0.04053 0.860493 1.0000\n O O13 1.0 0.623148 0.308162 0.608061 1.0000\n O O14 1.0 0.846274 0.658142 0.093262 1.0000\n O O15 1.0 0.953962 0.47491 0.8574899999999999 1.0000\n O O16 1.0 0.8527110000000002 0.182261 0.096716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3Mn3W2O16Sc\n_chemical_formula_sum \"Li4 Ti3 Mn3 W2 O16 Sc1\"\n_cell_length_a 6.15143785\n_cell_length_b 6.04086671\n_cell_length_c 9.86907192\n_cell_angle_alpha 90.23716336\n_cell_angle_beta 91.54654732\n_cell_angle_gamma 119.71010629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31283 0.657896 0.9052219999999999 1.0000\n Li Li2 1.0 0.003342999999999985 0.0011599999999999965 0.984455 1.0000\n Li Li3 1.0 0.021066 0.009713000000000001 0.49260300000000007 1.0000\n Li Li4 1.0 0.6513280000000002 0.328174 0.408995 1.0000\n Ti Ti1 1.0 0.19186700000000004 0.8524790000000001 0.21466500000000002 1.0000\n Ti Ti2 1.0 0.169145 0.341149 0.21725299999999997 1.0000\n Ti Ti3 1.0 0.344862 0.18979600000000002 0.722925 1.0000\n Mn Mn1 1.0 0.664519 0.8253 0.208334 1.0000\n Mn Mn2 1.0 0.8457020000000002 0.659974 0.705114 1.0000\n Mn Mn3 1.0 0.831942 0.170063 0.708328 1.0000\n W W1 1.0 0.340965 0.671232 0.488678 1.0000\n W W2 1.0 0.681315 0.340133 0.984692 1.0000\n O O1 1.0 0.18144800000000005 0.8351500000000001 0.589143 1.0000\n O O2 1.0 0.046756 0.521032 0.340349 1.0000\n O O3 1.0 0.30108000000000007 0.651053 0.10987599999999999 1.0000\n O O4 1.0 0.020404 0.0066830000000000014 0.304045 1.0000\n O O5 1.0 0.023828000000000005 0.010227000000000002 0.799004 1.0000\n O O6 1.0 0.187654 0.347234 0.596249 1.0000\n O O7 1.0 0.459076 0.962718 0.341312 1.0000\n O O8 1.0 0.4540030000000001 0.49454000000000004 0.340468 1.0000\n O O9 1.0 0.332269 0.16312500000000002 0.10723500000000001 1.0000\n O O10 1.0 0.6642540000000002 0.8297360000000001 0.569054 1.0000\n O O11 1.0 0.4978100000000001 0.46772500000000006 0.853818 1.0000\n O O12 1.0 0.496444 0.04053 0.860493 1.0000\n O O13 1.0 0.623148 0.308162 0.608061 1.0000\n O O14 1.0 0.846274 0.658142 0.093262 1.0000\n O O15 1.0 0.953962 0.47491 0.8574899999999999 1.0000\n O O16 1.0 0.8527110000000002 0.182261 0.096716 1.0000\n Sc Sc1 1.0 0.135529534 0.265559684 0.236867992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6f1ddfe-4a48-4777-8204-5c684242b48e", "mp_id": "mp-3887", "action_prompt": "Insert a Ni atom in the line between atoms at indices 16 and 34, and the inserted atom must be 2.33 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Ga8N16\n_chemical_formula_sum \"Li24 Ga8 N16\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Ga8N16Ni\n_chemical_formula_sum \"Li24 Ga8 N16 Ni1\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n Ni Ni1 1.0 0.38586653107999985 0.6167390136799998 0.39624023665999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fb72833-07e9-4241-9706-2f63ad19f881", "mp_id": "mp-504603", "action_prompt": "Insert a Cd atom in the line between atoms at indices 5 and 1, and the inserted atom must be 2.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TlFeF6\n_chemical_formula_sum \"Cs2 Tl1 Fe1 F6\"\n_cell_length_a 6.63629189\n_cell_length_b 6.636291890000001\n_cell_length_c 6.63629189\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7500000000000009 0.75 0.7499999999999999 1.0000\n Tl Tl1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21032000000000003 0.78968 0.21031999999999995 1.0000\n F F2 1.0 0.21032000000000003 0.78968 0.78968 1.0000\n F F3 1.0 0.7896800000000002 0.21032000000000003 0.21031999999999995 1.0000\n F F4 1.0 0.7896800000000002 0.78968 0.21031999999999995 1.0000\n F F5 1.0 0.2103200000000001 0.21032 0.78968 1.0000\n F F6 1.0 0.78968 0.21032 0.78968 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TlFeF6Cd\n_chemical_formula_sum \"Cs2 Tl1 Fe1 F6 Cd1\"\n_cell_length_a 6.63629189\n_cell_length_b 6.636291890000001\n_cell_length_c 6.63629189\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7500000000000009 0.75 0.7499999999999999 1.0000\n Tl Tl1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21032000000000003 0.78968 0.21031999999999995 1.0000\n F F2 1.0 0.21032000000000003 0.78968 0.78968 1.0000\n F F3 1.0 0.7896800000000002 0.21032000000000003 0.21031999999999995 1.0000\n F F4 1.0 0.7896800000000002 0.78968 0.21031999999999995 1.0000\n F F5 1.0 0.2103200000000001 0.21032 0.78968 1.0000\n F F6 1.0 0.78968 0.21032 0.78968 1.0000\n Cd Cd1 1.0 0.5567945600000005 0.7642054399999999 0.7642054399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "694d88b9-e5ca-44e1-bf5f-94c911c06ec0", "mp_id": "mp-1222029", "action_prompt": "Insert a Nb atom in the line between atoms at indices 9 and 0, and the inserted atom must be 0.72 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Ga2Cu6\n_chemical_formula_sum \"Mn4 Ga2 Cu6\"\n_cell_length_a 4.88674264\n_cell_length_b 4.88674264\n_cell_length_c 7.81681554\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333333 0.666667 0.4382378700000001 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.56176213 1.0000\n Mn Mn3 1.0 0.666667 0.333333 0.93823787 1.0000\n Mn Mn4 1.0 0.333333 0.666667 0.06176213 1.0000\n Ga Ga1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.82871181 0.17128819 0.25 1.0000\n Cu Cu2 1.0 0.82871181 0.65742461 0.25 1.0000\n Cu Cu3 1.0 0.34257539 0.17128819 0.25 1.0000\n Cu Cu4 1.0 0.17128819000000015 0.82871181 0.75 1.0000\n Cu Cu5 1.0 0.17128819 0.34257539 0.75 1.0000\n Cu Cu6 1.0 0.65742461 0.82871181 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Ga2Cu6Nb\n_chemical_formula_sum \"Mn4 Ga2 Cu6 Nb1\"\n_cell_length_a 4.88674264\n_cell_length_b 4.88674264\n_cell_length_c 7.81681554\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333333 0.666667 0.4382378700000001 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.56176213 1.0000\n Mn Mn3 1.0 0.666667 0.333333 0.93823787 1.0000\n Mn Mn4 1.0 0.333333 0.666667 0.06176213 1.0000\n Ga Ga1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.82871181 0.17128819 0.25 1.0000\n Cu Cu2 1.0 0.82871181 0.65742461 0.25 1.0000\n Cu Cu3 1.0 0.34257539 0.17128819 0.25 1.0000\n Cu Cu4 1.0 0.17128819000000015 0.82871181 0.75 1.0000\n Cu Cu5 1.0 0.17128819 0.34257539 0.75 1.0000\n Cu Cu6 1.0 0.65742461 0.82871181 0.75 1.0000\n Nb Nb1 1.0 0.2132577957900001 0.7867422042100001 0.66925360833 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9b45c8c-a7a1-4f82-902a-fccd9c2a43f1", "mp_id": "mp-677509", "action_prompt": "Insert a Cm atom in the line between atoms at indices 10 and 6, and the inserted atom must be 4.92 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8N4O10\n_chemical_formula_sum \"K8 N4 O10\"\n_cell_length_a 5.48657112\n_cell_length_b 5.48657112\n_cell_length_c 14.30185623\n_cell_angle_alpha 82.54538008999998\n_cell_angle_beta 82.54538008999998\n_cell_angle_gamma 92.74388174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.212745 0.281837 0.24387 1.0000\n K K2 1.0 0.26468400000000003 0.6804660000000002 0.924416 1.0000\n K K3 1.0 0.6804659999999999 0.2646839999999999 0.4244160000000002 1.0000\n K K4 1.0 0.718163 0.787255 0.2561300000000001 1.0000\n K K5 1.0 0.7353159999999994 0.319534 0.07558400000000001 1.0000\n K K6 1.0 0.2818369999999999 0.21274500000000005 0.74387 1.0000\n K K7 1.0 0.31953399999999993 0.735316 0.575584 1.0000\n K K8 1.0 0.7872550000000001 0.718163 0.75613 1.0000\n N N1 1.0 0.317341 0.885305 0.120079 1.0000\n N N2 1.0 0.885305 0.3173410000000001 0.620079 1.0000\n N N3 1.0 0.6826590000000001 0.11469500000000005 0.879921 1.0000\n N N4 1.0 0.11469499999999991 0.6826590000000001 0.379921 1.0000\n O O1 1.0 0.522501 0.26647800000000005 0.902616 1.0000\n O O2 1.0 0.2767449999999999 0.723255 0.7500000000000003 1.0000\n O O3 1.0 0.099384 0.822241 0.10655700000000001 1.0000\n O O4 1.0 0.822241 0.09938399999999996 0.6065570000000001 1.0000\n O O5 1.0 0.7335219999999999 0.477499 0.597384 1.0000\n O O6 1.0 0.9006159999999996 0.1777589999999999 0.8934430000000003 1.0000\n O O7 1.0 0.723255 0.276745 0.25 1.0000\n O O8 1.0 0.477499 0.733522 0.09738400000000003 1.0000\n O O9 1.0 0.266478 0.522501 0.402616 1.0000\n O O10 1.0 0.17775899999999994 0.9006160000000001 0.39344300000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8N4O10Cm\n_chemical_formula_sum \"K8 N4 O10 Cm1\"\n_cell_length_a 5.48657112\n_cell_length_b 5.48657112\n_cell_length_c 14.30185623\n_cell_angle_alpha 82.54538008999998\n_cell_angle_beta 82.54538008999998\n_cell_angle_gamma 92.74388174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.212745 0.281837 0.24387 1.0000\n K K2 1.0 0.26468400000000003 0.6804660000000002 0.924416 1.0000\n K K3 1.0 0.6804659999999999 0.2646839999999999 0.4244160000000002 1.0000\n K K4 1.0 0.718163 0.787255 0.2561300000000001 1.0000\n K K5 1.0 0.7353159999999994 0.319534 0.07558400000000001 1.0000\n K K6 1.0 0.2818369999999999 0.21274500000000005 0.74387 1.0000\n K K7 1.0 0.31953399999999993 0.735316 0.575584 1.0000\n K K8 1.0 0.7872550000000001 0.718163 0.75613 1.0000\n N N1 1.0 0.317341 0.885305 0.120079 1.0000\n N N2 1.0 0.885305 0.3173410000000001 0.620079 1.0000\n N N3 1.0 0.6826590000000001 0.11469500000000005 0.879921 1.0000\n N N4 1.0 0.11469499999999991 0.6826590000000001 0.379921 1.0000\n O O1 1.0 0.522501 0.26647800000000005 0.902616 1.0000\n O O2 1.0 0.2767449999999999 0.723255 0.7500000000000003 1.0000\n O O3 1.0 0.099384 0.822241 0.10655700000000001 1.0000\n O O4 1.0 0.822241 0.09938399999999996 0.6065570000000001 1.0000\n O O5 1.0 0.7335219999999999 0.477499 0.597384 1.0000\n O O6 1.0 0.9006159999999996 0.1777589999999999 0.8934430000000003 1.0000\n O O7 1.0 0.723255 0.276745 0.25 1.0000\n O O8 1.0 0.477499 0.733522 0.09738400000000003 1.0000\n O O9 1.0 0.266478 0.522501 0.402616 1.0000\n O O10 1.0 0.17775899999999994 0.9006160000000001 0.39344300000000015 1.0000\n Cm Cm1 1.0 0.37400274999999994 0.6422228499999999 0.62123455 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6dc67cab-faa3-43fc-9cb9-c0900fedd618", "mp_id": "mp-1006615", "action_prompt": "Insert a Be atom in the line between atoms at indices 27 and 17, and the inserted atom must be 6.67 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4N24Cl20\n_chemical_formula_sum \"Cr4 Cu4 N24 Cl20\"\n_cell_length_a 10.13556\n_cell_length_b 10.13556\n_cell_length_c 10.13556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7500000000000001 0.25 0.25 1.0000\n Cr Cr2 1.0 0.25 0.7500000000000001 0.25 1.0000\n Cr Cr3 1.0 0.25 0.25 0.7500000000000001 1.0000\n Cr Cr4 1.0 0.7500000000000001 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu1 1.0 0.25 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.7500000000000001 0.25 0.7500000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.7500000000000001 0.25 1.0000\n Cu Cu4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.868172 0.346166 0.346166 1.0000\n N N2 1.0 0.131828 0.653834 0.346166 1.0000\n N N3 1.0 0.131828 0.346166 0.653834 1.0000\n N N4 1.0 0.868172 0.653834 0.653834 1.0000\n N N5 1.0 0.346166 0.346166 0.868172 1.0000\n N N6 1.0 0.653834 0.346166 0.131828 1.0000\n N N7 1.0 0.346166 0.653834 0.131828 1.0000\n N N8 1.0 0.653834 0.653834 0.868172 1.0000\n N N9 1.0 0.346166 0.868172 0.346166 1.0000\n N N10 1.0 0.346166 0.131828 0.653834 1.0000\n N N11 1.0 0.653834 0.131828 0.346166 1.0000\n N N12 1.0 0.653834 0.868172 0.653834 1.0000\n N N13 1.0 0.631828 0.153834 0.153834 1.0000\n N N14 1.0 0.368172 0.846166 0.153834 1.0000\n N N15 1.0 0.368172 0.153834 0.846166 1.0000\n N N16 1.0 0.631828 0.846166 0.846166 1.0000\n N N17 1.0 0.153834 0.153834 0.631828 1.0000\n N N18 1.0 0.846166 0.153834 0.368172 1.0000\n N N19 1.0 0.153834 0.846166 0.368172 1.0000\n N N20 1.0 0.846166 0.846166 0.631828 1.0000\n N N21 1.0 0.153834 0.631828 0.153834 1.0000\n N N22 1.0 0.153834 0.368172 0.846166 1.0000\n N N23 1.0 0.846166 0.368172 0.153834 1.0000\n N N24 1.0 0.846166 0.631828 0.846166 1.0000\n Cl Cl1 1.0 0.367354 0.632646 0.632646 1.0000\n Cl Cl2 1.0 0.632646 0.367354 0.632646 1.0000\n Cl Cl3 1.0 0.632646 0.632646 0.367354 1.0000\n Cl Cl4 1.0 0.367354 0.367354 0.367354 1.0000\n Cl Cl5 1.0 0.132646 0.8673540000000001 0.8673540000000001 1.0000\n Cl Cl6 1.0 0.8673540000000001 0.132646 0.8673540000000001 1.0000\n Cl Cl7 1.0 0.8673540000000001 0.8673540000000001 0.132646 1.0000\n Cl Cl8 1.0 0.132646 0.132646 0.132646 1.0000\n Cl Cl9 1.0 0.0 0.49999999999999994 0.7500000000000001 1.0000\n Cl Cl10 1.0 0.0 0.49999999999999994 0.25 1.0000\n Cl Cl11 1.0 0.49999999999999994 0.7500000000000001 0.0 1.0000\n Cl Cl12 1.0 0.49999999999999994 0.25 0.0 1.0000\n Cl Cl13 1.0 0.7500000000000001 0.0 0.49999999999999994 1.0000\n Cl Cl14 1.0 0.25 0.0 0.49999999999999994 1.0000\n Cl Cl15 1.0 0.49999999999999994 0.0 0.7500000000000001 1.0000\n Cl Cl16 1.0 0.49999999999999994 0.0 0.25 1.0000\n Cl Cl17 1.0 0.0 0.7500000000000001 0.49999999999999994 1.0000\n Cl Cl18 1.0 0.0 0.25 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.7500000000000001 0.49999999999999994 0.0 1.0000\n Cl Cl20 1.0 0.25 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4N24Cl20Be\n_chemical_formula_sum \"Cr4 Cu4 N24 Cl20 Be1\"\n_cell_length_a 10.13556\n_cell_length_b 10.13556\n_cell_length_c 10.13556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7500000000000001 0.25 0.25 1.0000\n Cr Cr2 1.0 0.25 0.7500000000000001 0.25 1.0000\n Cr Cr3 1.0 0.25 0.25 0.7500000000000001 1.0000\n Cr Cr4 1.0 0.7500000000000001 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu1 1.0 0.25 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.7500000000000001 0.25 0.7500000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.7500000000000001 0.25 1.0000\n Cu Cu4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.868172 0.346166 0.346166 1.0000\n N N2 1.0 0.131828 0.653834 0.346166 1.0000\n N N3 1.0 0.131828 0.346166 0.653834 1.0000\n N N4 1.0 0.868172 0.653834 0.653834 1.0000\n N N5 1.0 0.346166 0.346166 0.868172 1.0000\n N N6 1.0 0.653834 0.346166 0.131828 1.0000\n N N7 1.0 0.346166 0.653834 0.131828 1.0000\n N N8 1.0 0.653834 0.653834 0.868172 1.0000\n N N9 1.0 0.346166 0.868172 0.346166 1.0000\n N N10 1.0 0.346166 0.131828 0.653834 1.0000\n N N11 1.0 0.653834 0.131828 0.346166 1.0000\n N N12 1.0 0.653834 0.868172 0.653834 1.0000\n N N13 1.0 0.631828 0.153834 0.153834 1.0000\n N N14 1.0 0.368172 0.846166 0.153834 1.0000\n N N15 1.0 0.368172 0.153834 0.846166 1.0000\n N N16 1.0 0.631828 0.846166 0.846166 1.0000\n N N17 1.0 0.153834 0.153834 0.631828 1.0000\n N N18 1.0 0.846166 0.153834 0.368172 1.0000\n N N19 1.0 0.153834 0.846166 0.368172 1.0000\n N N20 1.0 0.846166 0.846166 0.631828 1.0000\n N N21 1.0 0.153834 0.631828 0.153834 1.0000\n N N22 1.0 0.153834 0.368172 0.846166 1.0000\n N N23 1.0 0.846166 0.368172 0.153834 1.0000\n N N24 1.0 0.846166 0.631828 0.846166 1.0000\n Cl Cl1 1.0 0.367354 0.632646 0.632646 1.0000\n Cl Cl2 1.0 0.632646 0.367354 0.632646 1.0000\n Cl Cl3 1.0 0.632646 0.632646 0.367354 1.0000\n Cl Cl4 1.0 0.367354 0.367354 0.367354 1.0000\n Cl Cl5 1.0 0.132646 0.8673540000000001 0.8673540000000001 1.0000\n Cl Cl6 1.0 0.8673540000000001 0.132646 0.8673540000000001 1.0000\n Cl Cl7 1.0 0.8673540000000001 0.8673540000000001 0.132646 1.0000\n Cl Cl8 1.0 0.132646 0.132646 0.132646 1.0000\n Cl Cl9 1.0 0.0 0.49999999999999994 0.7500000000000001 1.0000\n Cl Cl10 1.0 0.0 0.49999999999999994 0.25 1.0000\n Cl Cl11 1.0 0.49999999999999994 0.7500000000000001 0.0 1.0000\n Cl Cl12 1.0 0.49999999999999994 0.25 0.0 1.0000\n Cl Cl13 1.0 0.7500000000000001 0.0 0.49999999999999994 1.0000\n Cl Cl14 1.0 0.25 0.0 0.49999999999999994 1.0000\n Cl Cl15 1.0 0.49999999999999994 0.0 0.7500000000000001 1.0000\n Cl Cl16 1.0 0.49999999999999994 0.0 0.25 1.0000\n Cl Cl17 1.0 0.0 0.7500000000000001 0.49999999999999994 1.0000\n Cl Cl18 1.0 0.0 0.25 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.7500000000000001 0.49999999999999994 0.0 1.0000\n Cl Cl20 1.0 0.25 0.49999999999999994 0.0 1.0000\n Be Be1 1.0 0.468666 0.30684080999999996 0.6484425300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ee1b3f8-960f-4b5d-be2d-2ea2986cd55c", "mp_id": "mp-1224058", "action_prompt": "Insert a Gd atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.42 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6S2O2F10\n_chemical_formula_sum \"Ho6 S2 O2 F10\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6S2O2F10Gd\n_chemical_formula_sum \"Ho6 S2 O2 F10 Gd1\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n Gd Gd1 1.0 0.0 0.707297728 0.8694497840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df6f62f9-5a42-48a7-b2bd-98ddca31e238", "mp_id": "mp-1176656", "action_prompt": "Insert a Rg atom in the line between atoms at indices 6 and 13, and the inserted atom must be 0.72 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4O8\n_chemical_formula_sum \"Li2 Mn4 O8\"\n_cell_length_a 5.20771099\n_cell_length_b 5.7609224999999995\n_cell_length_c 5.91167837\n_cell_angle_alpha 117.27694343\n_cell_angle_beta 89.6299966\n_cell_angle_gamma 106.47153499999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 9.999999999993704e-07 0.250006 1.0000\n Li Li2 1.0 0.500001 0.9999979999999999 0.749993 1.0000\n Mn Mn1 1.0 0.9999989999999999 3.999999999997482e-06 0.500001 1.0000\n Mn Mn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.9999979999999999 0.9999979999999999 0.999999 1.0000\n Mn Mn4 1.0 2.9999999999977952e-06 0.500001 0.500001 1.0000\n O O1 1.0 0.7811010000000002 0.238195 0.599513 1.0000\n O O2 1.0 0.7810849999999999 0.23816699999999996 0.099504 1.0000\n O O3 1.0 0.21889999999999996 0.7618039999999999 0.400487 1.0000\n O O4 1.0 0.218914 0.761833 0.900496 1.0000\n O O5 1.0 0.20035099999999997 0.22048599999999996 0.348504 1.0000\n O O6 1.0 0.20034499999999994 0.2204879999999998 0.8485529999999999 1.0000\n O O7 1.0 0.7996490000000002 0.779514 0.6514959999999999 1.0000\n O O8 1.0 0.7996549999999999 0.779511 0.151447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4O8Rg\n_chemical_formula_sum \"Li2 Mn4 O8 Rg1\"\n_cell_length_a 5.20771099\n_cell_length_b 5.7609224999999995\n_cell_length_c 5.91167837\n_cell_angle_alpha 117.27694343\n_cell_angle_beta 89.6299966\n_cell_angle_gamma 106.47153499999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 9.999999999993704e-07 0.250006 1.0000\n Li Li2 1.0 0.500001 0.9999979999999999 0.749993 1.0000\n Mn Mn1 1.0 0.9999989999999999 3.999999999997482e-06 0.500001 1.0000\n Mn Mn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.9999979999999999 0.9999979999999999 0.999999 1.0000\n Mn Mn4 1.0 2.9999999999977952e-06 0.500001 0.500001 1.0000\n O O1 1.0 0.7811010000000002 0.238195 0.599513 1.0000\n O O2 1.0 0.7810849999999999 0.23816699999999996 0.099504 1.0000\n O O3 1.0 0.21889999999999996 0.7618039999999999 0.400487 1.0000\n O O4 1.0 0.218914 0.761833 0.900496 1.0000\n O O5 1.0 0.20035099999999997 0.22048599999999996 0.348504 1.0000\n O O6 1.0 0.20034499999999994 0.2204879999999998 0.8485529999999999 1.0000\n O O7 1.0 0.7996490000000002 0.779514 0.6514959999999999 1.0000\n O O8 1.0 0.7996549999999999 0.779511 0.151447 1.0000\n Rg Rg1 1.0 0.7838098840000001 0.31722713599999997 0.5340953639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d7b3ae0-61b9-4ef2-9844-0cb9e3b8399c", "mp_id": "mp-672679", "action_prompt": "Insert a Fe atom in the line between atoms at indices 16 and 22, and the inserted atom must be 2.30 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16In4Ir4\n_chemical_formula_sum \"Y16 In4 Ir4\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16In4Ir4Fe\n_chemical_formula_sum \"Y16 In4 Ir4 Fe1\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n Fe Fe1 1.0 0.44684408091999966 0.5814754773999998 0.44684256756000024 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1129b43c-874b-4560-a43b-f243acc8ea6c", "mp_id": "mp-29082", "action_prompt": "Insert a Og atom in the line between atoms at indices 6 and 21, and the inserted atom must be 2.08 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Cr2N10\n_chemical_formula_sum \"Ba10 Cr2 N10\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Cr2N10Og\n_chemical_formula_sum \"Ba10 Cr2 N10 Og1\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n Og Og1 1.0 0.6825288552200001 0.3027263345 0.8160336734999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d733db6d-eb97-4143-b7d0-22a35199d54a", "mp_id": "mp-28301", "action_prompt": "Insert a At atom in the line between atoms at indices 25 and 13, and the inserted atom must be 2.83 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os8Br32\n_chemical_formula_sum \"Os8 Br32\"\n_cell_length_a 6.38207203\n_cell_length_b 12.59781404\n_cell_length_c 14.89946369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.9026662 0.12970241000000002 0.317194 1.0000\n Os Os2 1.0 0.4026662000000001 0.3702975900000001 0.682806 1.0000\n Os Os3 1.0 0.09734704000000001 0.6296422500000001 0.18286761 1.0000\n Os Os4 1.0 0.59734704 0.87035775 0.81713239 1.0000\n Os Os5 1.0 0.09734704000000001 0.87035775 0.68286761 1.0000\n Os Os6 1.0 0.59734704 0.6296422500000001 0.31713239 1.0000\n Os Os7 1.0 0.9026662 0.3702975900000001 0.8171939999999998 1.0000\n Os Os8 1.0 0.4026662000000001 0.12970241000000002 0.182806 1.0000\n Br Br1 1.0 0.55028518 0.24879757 0.07396796999999995 1.0000\n Br Br2 1.0 0.05028518 0.25120243 0.92603203 1.0000\n Br Br3 1.0 0.44960694000000007 0.7487365200000002 0.4260349799999999 1.0000\n Br Br4 1.0 0.94960694 0.75126348 0.57396502 1.0000\n Br Br5 1.0 0.44960694000000007 0.75126348 0.92603498 1.0000\n Br Br6 1.0 0.94960694 0.7487365200000002 0.07396501999999998 1.0000\n Br Br7 1.0 0.55028518 0.25120243 0.57396797 1.0000\n Br Br8 1.0 0.05028518 0.24879757 0.42603203 1.0000\n Br Br9 1.0 0.07097464 0.23786120000000005 0.1899758 1.0000\n Br Br10 1.0 0.5709746400000001 0.2621388 0.8100242 1.0000\n Br Br11 1.0 0.9290942700000002 0.73781521 0.31000665 1.0000\n Br Br12 1.0 0.42909427000000006 0.76218479 0.68999335 1.0000\n Br Br13 1.0 0.9290942700000002 0.76218479 0.8100066499999997 1.0000\n Br Br14 1.0 0.42909427000000006 0.73781521 0.18999335 1.0000\n Br Br15 1.0 0.07097464 0.2621388 0.6899758 1.0000\n Br Br16 1.0 0.5709746400000001 0.23786120000000005 0.3100241999999999 1.0000\n Br Br17 1.0 0.23271273000000006 0.020694280000000002 0.30984349 1.0000\n Br Br18 1.0 0.73271273 0.47930572 0.69015651 1.0000\n Br Br19 1.0 0.7673015900000002 0.52065061 0.19018176 1.0000\n Br Br20 1.0 0.26730159 0.97934939 0.80981824 1.0000\n Br Br21 1.0 0.7673015900000002 0.97934939 0.69018176 1.0000\n Br Br22 1.0 0.26730159 0.52065061 0.30981824 1.0000\n Br Br23 1.0 0.23271273000000006 0.47930572 0.80984349 1.0000\n Br Br24 1.0 0.73271273 0.020694280000000002 0.19015651 1.0000\n Br Br25 1.0 0.25463539 0.00955463 0.0741272 1.0000\n Br Br26 1.0 0.7546353900000002 0.49044537 0.9258728 1.0000\n Br Br27 1.0 0.74537504 0.5095536 0.42587064 1.0000\n Br Br28 1.0 0.24537504000000004 0.9904464000000001 0.57412936 1.0000\n Br Br29 1.0 0.74537504 0.9904464000000001 0.92587064 1.0000\n Br Br30 1.0 0.24537504000000004 0.5095536 0.07412936 1.0000\n Br Br31 1.0 0.25463539 0.49044537 0.5741272 1.0000\n Br Br32 1.0 0.7546353900000002 0.00955463 0.4258727999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os8Br32At\n_chemical_formula_sum \"Os8 Br32 At1\"\n_cell_length_a 6.38207203\n_cell_length_b 12.59781404\n_cell_length_c 14.89946369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.9026662 0.12970241000000002 0.317194 1.0000\n Os Os2 1.0 0.4026662000000001 0.3702975900000001 0.682806 1.0000\n Os Os3 1.0 0.09734704000000001 0.6296422500000001 0.18286761 1.0000\n Os Os4 1.0 0.59734704 0.87035775 0.81713239 1.0000\n Os Os5 1.0 0.09734704000000001 0.87035775 0.68286761 1.0000\n Os Os6 1.0 0.59734704 0.6296422500000001 0.31713239 1.0000\n Os Os7 1.0 0.9026662 0.3702975900000001 0.8171939999999998 1.0000\n Os Os8 1.0 0.4026662000000001 0.12970241000000002 0.182806 1.0000\n Br Br1 1.0 0.55028518 0.24879757 0.07396796999999995 1.0000\n Br Br2 1.0 0.05028518 0.25120243 0.92603203 1.0000\n Br Br3 1.0 0.44960694000000007 0.7487365200000002 0.4260349799999999 1.0000\n Br Br4 1.0 0.94960694 0.75126348 0.57396502 1.0000\n Br Br5 1.0 0.44960694000000007 0.75126348 0.92603498 1.0000\n Br Br6 1.0 0.94960694 0.7487365200000002 0.07396501999999998 1.0000\n Br Br7 1.0 0.55028518 0.25120243 0.57396797 1.0000\n Br Br8 1.0 0.05028518 0.24879757 0.42603203 1.0000\n Br Br9 1.0 0.07097464 0.23786120000000005 0.1899758 1.0000\n Br Br10 1.0 0.5709746400000001 0.2621388 0.8100242 1.0000\n Br Br11 1.0 0.9290942700000002 0.73781521 0.31000665 1.0000\n Br Br12 1.0 0.42909427000000006 0.76218479 0.68999335 1.0000\n Br Br13 1.0 0.9290942700000002 0.76218479 0.8100066499999997 1.0000\n Br Br14 1.0 0.42909427000000006 0.73781521 0.18999335 1.0000\n Br Br15 1.0 0.07097464 0.2621388 0.6899758 1.0000\n Br Br16 1.0 0.5709746400000001 0.23786120000000005 0.3100241999999999 1.0000\n Br Br17 1.0 0.23271273000000006 0.020694280000000002 0.30984349 1.0000\n Br Br18 1.0 0.73271273 0.47930572 0.69015651 1.0000\n Br Br19 1.0 0.7673015900000002 0.52065061 0.19018176 1.0000\n Br Br20 1.0 0.26730159 0.97934939 0.80981824 1.0000\n Br Br21 1.0 0.7673015900000002 0.97934939 0.69018176 1.0000\n Br Br22 1.0 0.26730159 0.52065061 0.30981824 1.0000\n Br Br23 1.0 0.23271273000000006 0.47930572 0.80984349 1.0000\n Br Br24 1.0 0.73271273 0.020694280000000002 0.19015651 1.0000\n Br Br25 1.0 0.25463539 0.00955463 0.0741272 1.0000\n Br Br26 1.0 0.7546353900000002 0.49044537 0.9258728 1.0000\n Br Br27 1.0 0.74537504 0.5095536 0.42587064 1.0000\n Br Br28 1.0 0.24537504000000004 0.9904464000000001 0.57412936 1.0000\n Br Br29 1.0 0.74537504 0.9904464000000001 0.92587064 1.0000\n Br Br30 1.0 0.24537504000000004 0.5095536 0.07412936 1.0000\n Br Br31 1.0 0.25463539 0.49044537 0.5741272 1.0000\n Br Br32 1.0 0.7546353900000002 0.00955463 0.4258727999999999 1.0000\n At At1 1.0 0.7947444740600002 0.5563629288 0.51392574386 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b91bbc8-dd31-4fa7-86e1-6575cb07942b", "mp_id": "mp-1211356", "action_prompt": "Insert a Xe atom in the line between atoms at indices 10 and 5, and the inserted atom must be 0.83 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Tc4O8\n_chemical_formula_sum \"K4 Tc4 O8\"\n_cell_length_a 7.73828448\n_cell_length_b 7.73828448\n_cell_length_c 7.73828448\n_cell_angle_alpha 130.56512102\n_cell_angle_beta 130.56512102\n_cell_angle_gamma 72.50492760000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8750000000000001 0.625 0.25 1.0000\n K K2 1.0 0.37500000000000006 0.625 0.75 1.0000\n K K3 1.0 0.37500000000000006 0.625 0.25 1.0000\n K K4 1.0 0.37500000000000006 0.12499999999999993 0.75 1.0000\n Tc Tc1 1.0 0.375 0.125 0.25 1.0000\n Tc Tc2 1.0 0.8750000000000004 0.12499999999999993 0.75 1.0000\n Tc Tc3 1.0 0.8750000000000001 0.125 0.25 1.0000\n Tc Tc4 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O1 1.0 0.14686600000000008 0.337167 0.190301 1.0000\n O O2 1.0 0.146866 0.956565 0.809699 1.0000\n O O3 1.0 0.087167 0.396866 0.690301 1.0000\n O O4 1.0 0.6031339999999998 0.9128330000000002 0.309699 1.0000\n O O5 1.0 0.706565 0.396866 0.309699 1.0000\n O O6 1.0 0.6031339999999998 0.29343500000000017 0.690301 1.0000\n O O7 1.0 0.6628330000000003 0.853134 0.809699 1.0000\n O O8 1.0 0.043435000000000036 0.853134 0.190301 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Tc4O8Xe\n_chemical_formula_sum \"K4 Tc4 O8 Xe1\"\n_cell_length_a 7.73828448\n_cell_length_b 7.73828448\n_cell_length_c 7.73828448\n_cell_angle_alpha 130.56512102\n_cell_angle_beta 130.56512102\n_cell_angle_gamma 72.50492760000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8750000000000001 0.625 0.25 1.0000\n K K2 1.0 0.37500000000000006 0.625 0.75 1.0000\n K K3 1.0 0.37500000000000006 0.625 0.25 1.0000\n K K4 1.0 0.37500000000000006 0.12499999999999993 0.75 1.0000\n Tc Tc1 1.0 0.375 0.125 0.25 1.0000\n Tc Tc2 1.0 0.8750000000000004 0.12499999999999993 0.75 1.0000\n Tc Tc3 1.0 0.8750000000000001 0.125 0.25 1.0000\n Tc Tc4 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O1 1.0 0.14686600000000008 0.337167 0.190301 1.0000\n O O2 1.0 0.146866 0.956565 0.809699 1.0000\n O O3 1.0 0.087167 0.396866 0.690301 1.0000\n O O4 1.0 0.6031339999999998 0.9128330000000002 0.309699 1.0000\n O O5 1.0 0.706565 0.396866 0.309699 1.0000\n O O6 1.0 0.6031339999999998 0.29343500000000017 0.690301 1.0000\n O O7 1.0 0.6628330000000003 0.853134 0.809699 1.0000\n O O8 1.0 0.043435000000000036 0.853134 0.190301 1.0000\n Xe Xe1 1.0 0.20376628400000005 0.35662983200000004 0.6991364520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9285abbf-04a7-4a97-abc0-7b50d3feab78", "mp_id": "mp-1048118", "action_prompt": "Insert a Cf atom in the line between atoms at indices 23 and 13, and the inserted atom must be 2.31 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Y2Ti8O14\n_chemical_formula_sum \"Ba2 Y2 Ti8 O14\"\n_cell_length_a 6.38298461\n_cell_length_b 6.38298461\n_cell_length_c 10.696846\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.503927 1.0000\n Ba Ba2 1.0 0.3333330000000001 0.6666670000000001 0.003927 1.0000\n Y Y1 1.0 0.666667 0.333333 0.863798 1.0000\n Y Y2 1.0 0.3333330000000001 0.6666670000000001 0.363798 1.0000\n Ti Ti1 1.0 0.848738 0.151262 0.184073 1.0000\n Ti Ti2 1.0 0.697476 0.848738 0.684073 1.0000\n Ti Ti3 1.0 0.151262 0.302524 0.684073 1.0000\n Ti Ti4 1.0 0.848738 0.697476 0.184073 1.0000\n Ti Ti5 1.0 0.302524 0.151262 0.184073 1.0000\n Ti Ti6 1.0 0.1512619999999999 0.848738 0.684073 1.0000\n Ti Ti7 1.0 0.0 0.0 0.488284 1.0000\n Ti Ti8 1.0 0.0 0.0 0.988284 1.0000\n O O1 1.0 0.823607 0.176393 0.001227 1.0000\n O O2 1.0 0.647213 0.8236070000000001 0.501227 1.0000\n O O3 1.0 0.176393 0.352787 0.501227 1.0000\n O O4 1.0 0.823607 0.647213 0.001227 1.0000\n O O5 1.0 0.352787 0.176393 0.001227 1.0000\n O O6 1.0 0.17639300000000002 0.8236070000000001 0.501227 1.0000\n O O7 1.0 0.0 0.0 0.792068 1.0000\n O O8 1.0 0.0 0.0 0.292068 1.0000\n O O9 1.0 0.506136 0.493864 0.24334 1.0000\n O O10 1.0 0.01227300000000001 0.506136 0.74334 1.0000\n O O11 1.0 0.493864 0.987727 0.74334 1.0000\n O O12 1.0 0.506136 0.012273 0.24334 1.0000\n O O13 1.0 0.493864 0.506136 0.74334 1.0000\n O O14 1.0 0.9877270000000001 0.493864 0.24334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Y2Ti8O14Cf\n_chemical_formula_sum \"Ba2 Y2 Ti8 O14 Cf1\"\n_cell_length_a 6.38298461\n_cell_length_b 6.38298461\n_cell_length_c 10.696846\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.503927 1.0000\n Ba Ba2 1.0 0.3333330000000001 0.6666670000000001 0.003927 1.0000\n Y Y1 1.0 0.666667 0.333333 0.863798 1.0000\n Y Y2 1.0 0.3333330000000001 0.6666670000000001 0.363798 1.0000\n Ti Ti1 1.0 0.848738 0.151262 0.184073 1.0000\n Ti Ti2 1.0 0.697476 0.848738 0.684073 1.0000\n Ti Ti3 1.0 0.151262 0.302524 0.684073 1.0000\n Ti Ti4 1.0 0.848738 0.697476 0.184073 1.0000\n Ti Ti5 1.0 0.302524 0.151262 0.184073 1.0000\n Ti Ti6 1.0 0.1512619999999999 0.848738 0.684073 1.0000\n Ti Ti7 1.0 0.0 0.0 0.488284 1.0000\n Ti Ti8 1.0 0.0 0.0 0.988284 1.0000\n O O1 1.0 0.823607 0.176393 0.001227 1.0000\n O O2 1.0 0.647213 0.8236070000000001 0.501227 1.0000\n O O3 1.0 0.176393 0.352787 0.501227 1.0000\n O O4 1.0 0.823607 0.647213 0.001227 1.0000\n O O5 1.0 0.352787 0.176393 0.001227 1.0000\n O O6 1.0 0.17639300000000002 0.8236070000000001 0.501227 1.0000\n O O7 1.0 0.0 0.0 0.792068 1.0000\n O O8 1.0 0.0 0.0 0.292068 1.0000\n O O9 1.0 0.506136 0.493864 0.24334 1.0000\n O O10 1.0 0.01227300000000001 0.506136 0.74334 1.0000\n O O11 1.0 0.493864 0.987727 0.74334 1.0000\n O O12 1.0 0.506136 0.012273 0.24334 1.0000\n O O13 1.0 0.493864 0.506136 0.74334 1.0000\n O O14 1.0 0.9877270000000001 0.493864 0.24334 1.0000\n Cf Cf1 1.0 0.5649651090000001 0.350599278 0.350878879 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af174c3a-277f-4ff6-a14f-dc6162c47a4c", "mp_id": "mp-1223027", "action_prompt": "Insert a Ba atom in the line between atoms at indices 0 and 8, and the inserted atom must be 5.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaB4Rh7\n_chemical_formula_sum \"La1 B4 Rh7\"\n_cell_length_a 2.916881\n_cell_length_b 5.61440357\n_cell_length_c 9.67184657\n_cell_angle_alpha 89.99999553000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.999971 0.0 1.0000\n B B1 1.0 0.0 0.999104 0.33297800000000005 1.0000\n B B2 1.0 0.0 0.500421 0.8320459999999998 1.0000\n B B3 1.0 0.0 0.500421 0.167954 1.0000\n B B4 1.0 0.0 0.999104 0.667022 1.0000\n Rh Rh1 1.0 0.49999999999999983 0.005806 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.49999999999999983 0.500609 0.0 1.0000\n Rh Rh3 1.0 0.49999999999999983 0.257073 0.259377 1.0000\n Rh Rh4 1.0 0.49999999999999983 0.740296 0.738018 1.0000\n Rh Rh5 1.0 0.49999999999999983 0.740296 0.261982 1.0000\n Rh Rh6 1.0 0.49999999999999983 0.257073 0.740623 1.0000\n Rh Rh7 1.0 0.0 0.499626 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaB4Rh7Ba\n_chemical_formula_sum \"La1 B4 Rh7 Ba1\"\n_cell_length_a 2.916881\n_cell_length_b 5.61440357\n_cell_length_c 9.67184657\n_cell_angle_alpha 89.99999553000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.999971 0.0 1.0000\n B B1 1.0 0.0 0.999104 0.33297800000000005 1.0000\n B B2 1.0 0.0 0.500421 0.8320459999999998 1.0000\n B B3 1.0 0.0 0.500421 0.167954 1.0000\n B B4 1.0 0.0 0.999104 0.667022 1.0000\n Rh Rh1 1.0 0.49999999999999983 0.005806 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.49999999999999983 0.500609 0.0 1.0000\n Rh Rh3 1.0 0.49999999999999983 0.257073 0.259377 1.0000\n Rh Rh4 1.0 0.49999999999999983 0.740296 0.738018 1.0000\n Rh Rh5 1.0 0.49999999999999983 0.740296 0.261982 1.0000\n Rh Rh6 1.0 0.49999999999999983 0.257073 0.740623 1.0000\n Rh Rh7 1.0 0.0 0.499626 0.49999999999999994 1.0000\n Ba Ba1 1.0 0.3384999999999999 0.8241710249999998 0.49963818599999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3a93919-e6b1-4dbb-a983-888952f76488", "mp_id": "mp-1227552", "action_prompt": "Insert a La atom in the line between atoms at indices 26 and 20, and the inserted atom must be 2.99 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Al4Fe4O20\n_chemical_formula_sum \"Ca8 Al4 Fe4 O20\"\n_cell_length_a 5.309852\n_cell_length_b 5.447503\n_cell_length_c 15.042727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.508567 0.980927 0.105285 1.0000\n Ca Ca2 1.0 0.008567 0.519073 0.394715 1.0000\n Ca Ca3 1.0 0.49143299999999995 0.019073 0.605285 1.0000\n Ca Ca4 1.0 0.9914329999999998 0.480927 0.8947149999999998 1.0000\n Ca Ca5 1.0 0.49143299999999995 0.019073 0.8947149999999998 1.0000\n Ca Ca6 1.0 0.9914329999999998 0.480927 0.605285 1.0000\n Ca Ca7 1.0 0.508567 0.980927 0.394715 1.0000\n Ca Ca8 1.0 0.008567 0.519073 0.105285 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Al Al3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe1 1.0 0.05163 0.060834000000000006 0.25 1.0000\n Fe Fe2 1.0 0.5516299999999998 0.439166 0.25 1.0000\n Fe Fe3 1.0 0.94837 0.939166 0.75 1.0000\n Fe Fe4 1.0 0.44837 0.560834 0.75 1.0000\n O O1 1.0 0.418424 0.107968 0.25 1.0000\n O O2 1.0 0.918424 0.39203200000000005 0.25 1.0000\n O O3 1.0 0.581576 0.8920320000000002 0.75 1.0000\n O O4 1.0 0.08157599999999998 0.607968 0.75 1.0000\n O O5 1.0 0.748247 0.751868 0.988614 1.0000\n O O6 1.0 0.24824699999999997 0.748132 0.511386 1.0000\n O O7 1.0 0.251753 0.248132 0.4886139999999999 1.0000\n O O8 1.0 0.751753 0.251868 0.011385999999999999 1.0000\n O O9 1.0 0.251753 0.248132 0.011385999999999999 1.0000\n O O10 1.0 0.751753 0.251868 0.4886139999999999 1.0000\n O O11 1.0 0.748247 0.751868 0.511386 1.0000\n O O12 1.0 0.24824699999999997 0.748132 0.988614 1.0000\n O O13 1.0 0.9852309999999999 0.942146 0.13499 1.0000\n O O14 1.0 0.485231 0.557854 0.36500999999999983 1.0000\n O O15 1.0 0.014769 0.057854 0.63499 1.0000\n O O16 1.0 0.514769 0.442146 0.86501 1.0000\n O O17 1.0 0.014769 0.057854 0.86501 1.0000\n O O18 1.0 0.514769 0.442146 0.63499 1.0000\n O O19 1.0 0.9852309999999999 0.942146 0.36500999999999983 1.0000\n O O20 1.0 0.485231 0.557854 0.13499 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Al4Fe4O20La\n_chemical_formula_sum \"Ca8 Al4 Fe4 O20 La1\"\n_cell_length_a 5.309852\n_cell_length_b 5.447503\n_cell_length_c 15.042727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.508567 0.980927 0.105285 1.0000\n Ca Ca2 1.0 0.008567 0.519073 0.394715 1.0000\n Ca Ca3 1.0 0.49143299999999995 0.019073 0.605285 1.0000\n Ca Ca4 1.0 0.9914329999999998 0.480927 0.8947149999999998 1.0000\n Ca Ca5 1.0 0.49143299999999995 0.019073 0.8947149999999998 1.0000\n Ca Ca6 1.0 0.9914329999999998 0.480927 0.605285 1.0000\n Ca Ca7 1.0 0.508567 0.980927 0.394715 1.0000\n Ca Ca8 1.0 0.008567 0.519073 0.105285 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Al Al3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe1 1.0 0.05163 0.060834000000000006 0.25 1.0000\n Fe Fe2 1.0 0.5516299999999998 0.439166 0.25 1.0000\n Fe Fe3 1.0 0.94837 0.939166 0.75 1.0000\n Fe Fe4 1.0 0.44837 0.560834 0.75 1.0000\n O O1 1.0 0.418424 0.107968 0.25 1.0000\n O O2 1.0 0.918424 0.39203200000000005 0.25 1.0000\n O O3 1.0 0.581576 0.8920320000000002 0.75 1.0000\n O O4 1.0 0.08157599999999998 0.607968 0.75 1.0000\n O O5 1.0 0.748247 0.751868 0.988614 1.0000\n O O6 1.0 0.24824699999999997 0.748132 0.511386 1.0000\n O O7 1.0 0.251753 0.248132 0.4886139999999999 1.0000\n O O8 1.0 0.751753 0.251868 0.011385999999999999 1.0000\n O O9 1.0 0.251753 0.248132 0.011385999999999999 1.0000\n O O10 1.0 0.751753 0.251868 0.4886139999999999 1.0000\n O O11 1.0 0.748247 0.751868 0.511386 1.0000\n O O12 1.0 0.24824699999999997 0.748132 0.988614 1.0000\n O O13 1.0 0.9852309999999999 0.942146 0.13499 1.0000\n O O14 1.0 0.485231 0.557854 0.36500999999999983 1.0000\n O O15 1.0 0.014769 0.057854 0.63499 1.0000\n O O16 1.0 0.514769 0.442146 0.86501 1.0000\n O O17 1.0 0.014769 0.057854 0.86501 1.0000\n O O18 1.0 0.514769 0.442146 0.63499 1.0000\n O O19 1.0 0.9852309999999999 0.942146 0.36500999999999983 1.0000\n O O20 1.0 0.485231 0.557854 0.13499 1.0000\n La La1 1.0 0.748247 0.751868 0.710390076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08e4ca1a-d2e1-40d8-a91b-848d1ded5bad", "mp_id": "mp-779754", "action_prompt": "Insert a C atom in the line between atoms at indices 41 and 34, and the inserted atom must be 0.78 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Ni4As2C8O32\n_chemical_formula_sum \"Na10 Ni4 As2 C8 O32\"\n_cell_length_a 9.95923284\n_cell_length_b 9.952258090000003\n_cell_length_c 9.93538448\n_cell_angle_alpha 60.10249329000001\n_cell_angle_beta 60.03277886\n_cell_angle_gamma 59.864727850000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.15559399999999998 0.598155 0.332389 1.0000\n Na Na2 1.0 0.917101 0.33559200000000006 0.652973 1.0000\n Na Na3 1.0 0.917611 0.336138 0.094406 1.0000\n Na Na4 1.0 0.33559200000000006 0.9171009999999999 0.094334 1.0000\n Na Na5 1.0 0.1556659999999999 0.5970270000000001 0.914408 1.0000\n Na Na6 1.0 0.598155 0.15559399999999998 0.913862 1.0000\n Na Na7 1.0 0.5970269999999999 0.155666 0.332899 1.0000\n Na Na8 1.0 0.339694 0.339694 0.660306 1.0000\n Na Na9 1.0 0.3361379999999999 0.917611 0.651845 1.0000\n Na Na10 1.0 0.5896939999999999 0.589694 0.910306 1.0000\n Ni Ni1 1.0 0.247812 0.752515 0.500156 1.0000\n Ni Ni2 1.0 0.7504829999999998 0.7498439999999998 0.497485 1.0000\n Ni Ni3 1.0 0.752515 0.247812 0.49951699999999993 1.0000\n Ni Ni4 1.0 0.7498439999999998 0.750483 0.002188 1.0000\n As As1 1.0 0.12349700000000001 0.12349700000000001 0.876503 1.0000\n As As2 1.0 0.373497 0.373497 0.126503 1.0000\n C C1 1.0 0.534914 0.8914409999999999 0.286643 1.0000\n C C2 1.0 0.8914409999999998 0.534914 0.287002 1.0000\n C C3 1.0 0.5350640000000001 0.5349020000000003 0.6451109999999998 1.0000\n C C4 1.0 0.5349019999999998 0.5350640000000003 0.284923 1.0000\n C C5 1.0 0.9633569999999999 0.9629980000000001 0.715086 1.0000\n C C6 1.0 0.9629980000000001 0.963357 0.358559 1.0000\n C C7 1.0 0.9650769999999997 0.604889 0.715098 1.0000\n C C8 1.0 0.6048889999999998 0.9650770000000001 0.714936 1.0000\n O O1 1.0 0.10617799999999972 0.8501170000000006 0.352192 1.0000\n O O2 1.0 0.8981599999999997 0.64778 0.310325 1.0000\n O O3 1.0 0.6477799999999999 0.89816 0.143735 1.0000\n O O4 1.0 0.9411479999999999 0.6008740000000002 0.600488 1.0000\n O O5 1.0 0.8978079999999999 0.558487 0.143822 1.0000\n O O6 1.0 0.19526599999999997 0.19556800000000013 0.664525 1.0000\n O O7 1.0 0.1955679999999998 0.19526599999999997 0.944641 1.0000\n O O8 1.0 0.886075 0.397926 0.404503 1.0000\n O O9 1.0 0.3979259999999999 0.886075 0.311496 1.0000\n O O10 1.0 0.6502779999999999 0.5602460000000001 0.646446 1.0000\n O O11 1.0 0.5602459999999999 0.650278 0.14303 1.0000\n O O12 1.0 0.2063750000000001 0.9120090000000003 0.9399399999999997 1.0000\n O O13 1.0 0.9120089999999998 0.206375 0.941675 1.0000\n O O14 1.0 0.106265 0.939675 0.60222 1.0000\n O O15 1.0 0.9396749999999999 0.106265 0.35184 1.0000\n O O16 1.0 0.6495119999999996 0.3925100000000003 0.308852 1.0000\n O O17 1.0 0.8501169999999999 0.10617800000000002 0.691513 1.0000\n O O18 1.0 0.560181 0.392313 0.648709 1.0000\n O O19 1.0 0.39231299999999997 0.560181 0.398797 1.0000\n O O20 1.0 0.3053589999999999 0.5854750000000002 0.054432 1.0000\n O O21 1.0 0.5854749999999999 0.3053590000000001 0.054734 1.0000\n O O22 1.0 0.9385040000000002 0.845497 0.852074 1.0000\n O O23 1.0 0.845497 0.938504 0.363925 1.0000\n O O24 1.0 0.10696999999999997 0.603554 0.689754 1.0000\n O O25 1.0 0.6035539999999997 0.10696999999999998 0.599722 1.0000\n O O26 1.0 0.3100600000000001 0.308325 0.043625 1.0000\n O O27 1.0 0.3083249999999999 0.31006 0.337991 1.0000\n O O28 1.0 0.6008739999999999 0.9411480000000001 0.85749 1.0000\n O O29 1.0 0.5584869999999998 0.8978080000000002 0.399883 1.0000\n O O30 1.0 0.6012909999999998 0.8512030000000003 0.689819 1.0000\n O O31 1.0 0.8512029999999998 0.6012910000000004 0.857687 1.0000\n O O32 1.0 0.39251 0.649512 0.649126 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Ni4As2C8O32C\n_chemical_formula_sum \"Na10 Ni4 As2 C9 O32\"\n_cell_length_a 9.95923284\n_cell_length_b 9.952258090000003\n_cell_length_c 9.93538448\n_cell_angle_alpha 60.10249329000001\n_cell_angle_beta 60.03277886\n_cell_angle_gamma 59.864727850000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.15559399999999998 0.598155 0.332389 1.0000\n Na Na2 1.0 0.917101 0.33559200000000006 0.652973 1.0000\n Na Na3 1.0 0.917611 0.336138 0.094406 1.0000\n Na Na4 1.0 0.33559200000000006 0.9171009999999999 0.094334 1.0000\n Na Na5 1.0 0.1556659999999999 0.5970270000000001 0.914408 1.0000\n Na Na6 1.0 0.598155 0.15559399999999998 0.913862 1.0000\n Na Na7 1.0 0.5970269999999999 0.155666 0.332899 1.0000\n Na Na8 1.0 0.339694 0.339694 0.660306 1.0000\n Na Na9 1.0 0.3361379999999999 0.917611 0.651845 1.0000\n Na Na10 1.0 0.5896939999999999 0.589694 0.910306 1.0000\n Ni Ni1 1.0 0.247812 0.752515 0.500156 1.0000\n Ni Ni2 1.0 0.7504829999999998 0.7498439999999998 0.497485 1.0000\n Ni Ni3 1.0 0.752515 0.247812 0.49951699999999993 1.0000\n Ni Ni4 1.0 0.7498439999999998 0.750483 0.002188 1.0000\n As As1 1.0 0.12349700000000001 0.12349700000000001 0.876503 1.0000\n As As2 1.0 0.373497 0.373497 0.126503 1.0000\n C C1 1.0 0.534914 0.8914409999999999 0.286643 1.0000\n C C2 1.0 0.8914409999999998 0.534914 0.287002 1.0000\n C C3 1.0 0.5350640000000001 0.5349020000000003 0.6451109999999998 1.0000\n C C4 1.0 0.5349019999999998 0.5350640000000003 0.284923 1.0000\n C C5 1.0 0.9633569999999999 0.9629980000000001 0.715086 1.0000\n C C6 1.0 0.9629980000000001 0.963357 0.358559 1.0000\n C C7 1.0 0.9650769999999997 0.604889 0.715098 1.0000\n C C8 1.0 0.6048889999999998 0.9650770000000001 0.714936 1.0000\n O O1 1.0 0.10617799999999972 0.8501170000000006 0.352192 1.0000\n O O2 1.0 0.8981599999999997 0.64778 0.310325 1.0000\n O O3 1.0 0.6477799999999999 0.89816 0.143735 1.0000\n O O4 1.0 0.9411479999999999 0.6008740000000002 0.600488 1.0000\n O O5 1.0 0.8978079999999999 0.558487 0.143822 1.0000\n O O6 1.0 0.19526599999999997 0.19556800000000013 0.664525 1.0000\n O O7 1.0 0.1955679999999998 0.19526599999999997 0.944641 1.0000\n O O8 1.0 0.886075 0.397926 0.404503 1.0000\n O O9 1.0 0.3979259999999999 0.886075 0.311496 1.0000\n O O10 1.0 0.6502779999999999 0.5602460000000001 0.646446 1.0000\n O O11 1.0 0.5602459999999999 0.650278 0.14303 1.0000\n O O12 1.0 0.2063750000000001 0.9120090000000003 0.9399399999999997 1.0000\n O O13 1.0 0.9120089999999998 0.206375 0.941675 1.0000\n O O14 1.0 0.106265 0.939675 0.60222 1.0000\n O O15 1.0 0.9396749999999999 0.106265 0.35184 1.0000\n O O16 1.0 0.6495119999999996 0.3925100000000003 0.308852 1.0000\n O O17 1.0 0.8501169999999999 0.10617800000000002 0.691513 1.0000\n O O18 1.0 0.560181 0.392313 0.648709 1.0000\n O O19 1.0 0.39231299999999997 0.560181 0.398797 1.0000\n O O20 1.0 0.3053589999999999 0.5854750000000002 0.054432 1.0000\n O O21 1.0 0.5854749999999999 0.3053590000000001 0.054734 1.0000\n O O22 1.0 0.9385040000000002 0.845497 0.852074 1.0000\n O O23 1.0 0.845497 0.938504 0.363925 1.0000\n O O24 1.0 0.10696999999999997 0.603554 0.689754 1.0000\n O O25 1.0 0.6035539999999997 0.10696999999999998 0.599722 1.0000\n O O26 1.0 0.3100600000000001 0.308325 0.043625 1.0000\n O O27 1.0 0.3083249999999999 0.31006 0.337991 1.0000\n O O28 1.0 0.6008739999999999 0.9411480000000001 0.85749 1.0000\n O O29 1.0 0.5584869999999998 0.8978080000000002 0.399883 1.0000\n O O30 1.0 0.6012909999999998 0.8512030000000003 0.689819 1.0000\n O O31 1.0 0.8512029999999998 0.6012910000000004 0.857687 1.0000\n O O32 1.0 0.39251 0.649512 0.649126 1.0000\n C C9 1.0 0.5601926349999999 0.4384887350000001 0.558192459 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fba3e4bc-cbf0-4bda-a9b1-359c2d7de320", "mp_id": "mp-762633", "action_prompt": "Insert a Hs atom in the line between atoms at indices 8 and 7, and the inserted atom must be 2.49 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMn2NiO6\n_chemical_formula_sum \"Li1 Mn2 Ni1 O6\"\n_cell_length_a 2.915938\n_cell_length_b 5.89590065\n_cell_length_c 6.55554331\n_cell_angle_alpha 105.18597474\n_cell_angle_beta 102.49291650999999\n_cell_angle_gamma 88.49396978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.17774999999999994 0.3208560000000001 0.8371860000000002 1.0000\n Mn Mn2 1.0 0.82225 0.679144 0.162814 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9456449999999998 0.758349 0.46921100000000004 1.0000\n O O2 1.0 0.3266429999999999 0.454734 0.15164300000000003 1.0000\n O O3 1.0 0.05435500000000008 0.24165100000000003 0.5307890000000001 1.0000\n O O4 1.0 0.32446900000000006 0.8965050000000002 0.188615 1.0000\n O O5 1.0 0.673357 0.545266 0.848357 1.0000\n O O6 1.0 0.6755309999999999 0.10349499999999995 0.811385 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMn2NiO6Hs\n_chemical_formula_sum \"Li1 Mn2 Ni1 O6 Hs1\"\n_cell_length_a 2.915938\n_cell_length_b 5.89590065\n_cell_length_c 6.55554331\n_cell_angle_alpha 105.18597474\n_cell_angle_beta 102.49291650999999\n_cell_angle_gamma 88.49396978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.17774999999999994 0.3208560000000001 0.8371860000000002 1.0000\n Mn Mn2 1.0 0.82225 0.679144 0.162814 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9456449999999998 0.758349 0.46921100000000004 1.0000\n O O2 1.0 0.3266429999999999 0.454734 0.15164300000000003 1.0000\n O O3 1.0 0.05435500000000008 0.24165100000000003 0.5307890000000001 1.0000\n O O4 1.0 0.32446900000000006 0.8965050000000002 0.188615 1.0000\n O O5 1.0 0.673357 0.545266 0.848357 1.0000\n O O6 1.0 0.6755309999999999 0.10349499999999995 0.811385 1.0000\n Hs Hs1 1.0 0.505541872 0.7142119590000002 0.5310210980000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcda12a8-4357-47f5-a84d-0d43b2927875", "mp_id": "mp-1210214", "action_prompt": "Insert a Na atom in the line between atoms at indices 21 and 5, and the inserted atom must be 6.04 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18\n_chemical_formula_sum \"Na2 Nb4 Bi4 O18\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18Na\n_chemical_formula_sum \"Na3 Nb4 Bi4 O18\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n Na Na3 1.0 0.2771151399999999 0.1841908200000001 0.7790577799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dfd5743-f4e3-4209-b73b-d351b8cfa2ee", "mp_id": "mp-1075693", "action_prompt": "Insert a Sm atom in the line between atoms at indices 10 and 14, and the inserted atom must be 1.21 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Si18\n_chemical_formula_sum \"Mg10 Si18\"\n_cell_length_a 7.606799\n_cell_length_b 7.668632439999999\n_cell_length_c 10.038510020000002\n_cell_angle_alpha 72.88439338\n_cell_angle_beta 80.29411301\n_cell_angle_gamma 60.480024699999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5140300000000001 0.9670279999999998 0.714736 1.0000\n Mg Mg2 1.0 0.16412800000000008 0.8852319999999998 0.35660300000000006 1.0000\n Mg Mg3 1.0 0.3768210000000001 0.4107409999999999 0.5329160000000001 1.0000\n Mg Mg4 1.0 0.7225480000000002 0.49918500000000005 0.391924 1.0000\n Mg Mg5 1.0 0.12486900000000002 0.18609899999999996 0.537849 1.0000\n Mg Mg6 1.0 0.8803099999999999 0.688959 0.555739 1.0000\n Mg Mg7 1.0 0.363749 0.973325 0.057926000000000005 1.0000\n Mg Mg8 1.0 0.7842900000000008 0.9501279999999996 0.9136960000000002 1.0000\n Mg Mg9 1.0 0.8746180000000003 0.21517899999999998 0.062449000000000005 1.0000\n Mg Mg10 1.0 0.46453300000000003 0.6051039999999999 0.9191570000000002 1.0000\n Si Si1 1.0 0.7709659999999999 0.844639 0.217672 1.0000\n Si Si2 1.0 0.11837899999999996 0.537656 0.9750270000000001 1.0000\n Si Si3 1.0 0.7228810000000001 0.11934499999999995 0.3611260000000001 1.0000\n Si Si4 1.0 0.12751000000000015 0.793506 0.695867 1.0000\n Si Si5 1.0 0.44715900000000003 0.5183219999999997 0.229123 1.0000\n Si Si6 1.0 0.7177700000000005 0.36348799999999976 0.721635 1.0000\n Si Si7 1.0 0.489117 0.232043 0.122723 1.0000\n Si Si8 1.0 0.8312670000000001 0.592828 0.852157 1.0000\n Si Si9 1.0 0.12594799999999998 0.29693800000000004 0.198408 1.0000\n Si Si10 1.0 0.8057640000000004 0.098027 0.594393 1.0000\n Si Si11 1.0 0.12608999999999995 0.999132 0.848632 1.0000\n Si Si12 1.0 0.1113720000000001 0.7790559999999997 0.097928 1.0000\n Si Si13 1.0 0.490936 0.974791 0.3998790000000001 1.0000\n Si Si14 1.0 0.13033600000000006 0.32547399999999993 0.760942 1.0000\n Si Si15 1.0 0.42927200000000004 0.29684099999999997 0.852751 1.0000\n Si Si16 1.0 0.7209929999999999 0.612398 0.10489 1.0000\n Si Si17 1.0 0.468241 0.703394 0.592011 1.0000\n Si Si18 1.0 0.09620800000000022 0.5312669999999998 0.331614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Si18Sm\n_chemical_formula_sum \"Mg10 Si18 Sm1\"\n_cell_length_a 7.606799\n_cell_length_b 7.668632439999999\n_cell_length_c 10.038510020000002\n_cell_angle_alpha 72.88439338\n_cell_angle_beta 80.29411301\n_cell_angle_gamma 60.480024699999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5140300000000001 0.9670279999999998 0.714736 1.0000\n Mg Mg2 1.0 0.16412800000000008 0.8852319999999998 0.35660300000000006 1.0000\n Mg Mg3 1.0 0.3768210000000001 0.4107409999999999 0.5329160000000001 1.0000\n Mg Mg4 1.0 0.7225480000000002 0.49918500000000005 0.391924 1.0000\n Mg Mg5 1.0 0.12486900000000002 0.18609899999999996 0.537849 1.0000\n Mg Mg6 1.0 0.8803099999999999 0.688959 0.555739 1.0000\n Mg Mg7 1.0 0.363749 0.973325 0.057926000000000005 1.0000\n Mg Mg8 1.0 0.7842900000000008 0.9501279999999996 0.9136960000000002 1.0000\n Mg Mg9 1.0 0.8746180000000003 0.21517899999999998 0.062449000000000005 1.0000\n Mg Mg10 1.0 0.46453300000000003 0.6051039999999999 0.9191570000000002 1.0000\n Si Si1 1.0 0.7709659999999999 0.844639 0.217672 1.0000\n Si Si2 1.0 0.11837899999999996 0.537656 0.9750270000000001 1.0000\n Si Si3 1.0 0.7228810000000001 0.11934499999999995 0.3611260000000001 1.0000\n Si Si4 1.0 0.12751000000000015 0.793506 0.695867 1.0000\n Si Si5 1.0 0.44715900000000003 0.5183219999999997 0.229123 1.0000\n Si Si6 1.0 0.7177700000000005 0.36348799999999976 0.721635 1.0000\n Si Si7 1.0 0.489117 0.232043 0.122723 1.0000\n Si Si8 1.0 0.8312670000000001 0.592828 0.852157 1.0000\n Si Si9 1.0 0.12594799999999998 0.29693800000000004 0.198408 1.0000\n Si Si10 1.0 0.8057640000000004 0.098027 0.594393 1.0000\n Si Si11 1.0 0.12608999999999995 0.999132 0.848632 1.0000\n Si Si12 1.0 0.1113720000000001 0.7790559999999997 0.097928 1.0000\n Si Si13 1.0 0.490936 0.974791 0.3998790000000001 1.0000\n Si Si14 1.0 0.13033600000000006 0.32547399999999993 0.760942 1.0000\n Si Si15 1.0 0.42927200000000004 0.29684099999999997 0.852751 1.0000\n Si Si16 1.0 0.7209929999999999 0.612398 0.10489 1.0000\n Si Si17 1.0 0.468241 0.703394 0.592011 1.0000\n Si Si18 1.0 0.09620800000000022 0.5312669999999998 0.331614 1.0000\n Sm Sm1 1.0 0.6786810050000001 0.7516386549999998 0.22093553500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a482cd8-11ee-4e20-af17-3214d6fb10ec", "mp_id": "mp-1076053", "action_prompt": "Insert a H atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.79 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Cu4O10\n_chemical_formula_sum \"La4 Cu4 O10\"\n_cell_length_a 8.94342395\n_cell_length_b 8.94342395\n_cell_length_c 8.94342395\n_cell_angle_alpha 145.06155881000004\n_cell_angle_beta 143.78021110999998\n_cell_angle_gamma 51.20585973000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.8743389999999999 0.38079699999999983 0.482812 1.0000\n La La2 1.0 0.12566099999999997 0.608473 0.506458 1.0000\n La La3 1.0 0.397985 0.880797 0.506458 1.0000\n La La4 1.0 0.6020149999999997 0.10847299999999997 0.482812 1.0000\n Cu Cu1 1.0 1.9862156253928345e-16 0.9900439999999997 0.990044 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.4900439999999998 0.990044 1.0000\n Cu Cu3 1.0 0.7849070000000002 0.7721929999999997 0.0571 1.0000\n Cu Cu4 1.0 0.2150930000000001 0.27219299999999985 0.987286 1.0000\n O O1 1.0 0.7568210000000001 0.754479 0.48806799999999984 1.0000\n O O2 1.0 0.2431789999999998 0.7312469999999999 0.9976579999999997 1.0000\n O O3 1.0 0.7664109999999996 0.2544789999999998 0.9976579999999997 1.0000\n O O4 1.0 0.23358899999999996 0.2312469999999999 0.48806799999999984 1.0000\n O O5 1.0 0.802241 0.8337289999999998 0.9099249999999997 1.0000\n O O6 1.0 0.197759 0.10768499999999999 0.031488 1.0000\n O O7 1.0 0.423804 0.333729 0.031488 1.0000\n O O8 1.0 0.5761959999999994 0.607685 0.9099249999999997 1.0000\n O O9 1.0 0.850901 0.1573549999999999 0.508256 1.0000\n O O10 1.0 0.14909899999999995 0.657355 0.30645399999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Cu4O10H\n_chemical_formula_sum \"La4 Cu4 O10 H1\"\n_cell_length_a 8.94342395\n_cell_length_b 8.94342395\n_cell_length_c 8.94342395\n_cell_angle_alpha 145.06155881000004\n_cell_angle_beta 143.78021110999998\n_cell_angle_gamma 51.20585973000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.8743389999999999 0.38079699999999983 0.482812 1.0000\n La La2 1.0 0.12566099999999997 0.608473 0.506458 1.0000\n La La3 1.0 0.397985 0.880797 0.506458 1.0000\n La La4 1.0 0.6020149999999997 0.10847299999999997 0.482812 1.0000\n Cu Cu1 1.0 1.9862156253928345e-16 0.9900439999999997 0.990044 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.4900439999999998 0.990044 1.0000\n Cu Cu3 1.0 0.7849070000000002 0.7721929999999997 0.0571 1.0000\n Cu Cu4 1.0 0.2150930000000001 0.27219299999999985 0.987286 1.0000\n O O1 1.0 0.7568210000000001 0.754479 0.48806799999999984 1.0000\n O O2 1.0 0.2431789999999998 0.7312469999999999 0.9976579999999997 1.0000\n O O3 1.0 0.7664109999999996 0.2544789999999998 0.9976579999999997 1.0000\n O O4 1.0 0.23358899999999996 0.2312469999999999 0.48806799999999984 1.0000\n O O5 1.0 0.802241 0.8337289999999998 0.9099249999999997 1.0000\n O O6 1.0 0.197759 0.10768499999999999 0.031488 1.0000\n O O7 1.0 0.423804 0.333729 0.031488 1.0000\n O O8 1.0 0.5761959999999994 0.607685 0.9099249999999997 1.0000\n O O9 1.0 0.850901 0.1573549999999999 0.508256 1.0000\n O O10 1.0 0.14909899999999995 0.657355 0.30645399999999984 1.0000\n H H1 1.0 0.18098817300000009 0.8639298709999996 0.8850469759999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a5b281e-9522-429d-9904-3fb8dd1a09cc", "mp_id": "mp-1207806", "action_prompt": "Insert a Sm atom in the line between atoms at indices 1 and 8, and the inserted atom must be 6.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Al2\n_chemical_formula_sum \"Y8 Al2\"\n_cell_length_a 7.91163534\n_cell_length_b 7.91163534\n_cell_length_c 7.911635339999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.393568 0.3935679999999999 0.393568 1.0000\n Y Y2 1.0 0.39356799999999986 0.3935679999999999 0.819295 1.0000\n Y Y3 1.0 0.3935679999999999 0.819295 0.393568 1.0000\n Y Y4 1.0 0.8564320000000002 0.8564319999999996 0.430705 1.0000\n Y Y5 1.0 0.856432 0.8564319999999996 0.8564320000000002 1.0000\n Y Y6 1.0 0.8192950000000001 0.3935679999999999 0.393568 1.0000\n Y Y7 1.0 0.8564319999999999 0.4307049999999998 0.8564320000000002 1.0000\n Y Y8 1.0 0.43070499999999995 0.8564319999999996 0.8564320000000002 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.25000000000000006 0.25 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Al2Sm\n_chemical_formula_sum \"Y8 Al2 Sm1\"\n_cell_length_a 7.91163534\n_cell_length_b 7.91163534\n_cell_length_c 7.911635339999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.393568 0.3935679999999999 0.393568 1.0000\n Y Y2 1.0 0.39356799999999986 0.3935679999999999 0.819295 1.0000\n Y Y3 1.0 0.3935679999999999 0.819295 0.393568 1.0000\n Y Y4 1.0 0.8564320000000002 0.8564319999999996 0.430705 1.0000\n Y Y5 1.0 0.856432 0.8564319999999996 0.8564320000000002 1.0000\n Y Y6 1.0 0.8192950000000001 0.3935679999999999 0.393568 1.0000\n Y Y7 1.0 0.8564319999999999 0.4307049999999998 0.8564320000000002 1.0000\n Y Y8 1.0 0.43070499999999995 0.8564319999999996 0.8564320000000002 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.25000000000000006 0.25 0.25 1.0000\n Sm Sm1 1.0 0.15231081599999988 0.152310816 0.317067165 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54115dd1-6992-4fe3-9fbb-8c540cefd222", "mp_id": "mp-1220988", "action_prompt": "Insert a Na atom in the line between atoms at indices 3 and 4, and the inserted atom must be 5.22 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Tl6S4\n_chemical_formula_sum \"Na2 Tl6 S4\"\n_cell_length_a 4.293416\n_cell_length_b 7.308508\n_cell_length_c 12.37711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.5758050000000002 0.109021 1.0000\n Na Na2 1.0 0.7499999999999998 0.075805 0.390979 1.0000\n Tl Tl1 1.0 0.25 0.5937070000000001 0.36696 1.0000\n Tl Tl2 1.0 0.25 0.09370700000000001 0.13304 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.400856 0.621887 1.0000\n Tl Tl4 1.0 0.7499999999999998 0.9008560000000002 0.878113 1.0000\n Tl Tl5 1.0 0.25 0.43149200000000015 0.872516 1.0000\n Tl Tl6 1.0 0.25 0.9314920000000003 0.627484 1.0000\n S S1 1.0 0.25 0.7501790000000002 0.02044 1.0000\n S S2 1.0 0.25 0.250179 0.47956 1.0000\n S S3 1.0 0.7499999999999998 0.24796100000000007 0.999835 1.0000\n S S4 1.0 0.7499999999999998 0.7479610000000003 0.5001649999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Tl6S4Na\n_chemical_formula_sum \"Na3 Tl6 S4\"\n_cell_length_a 4.293416\n_cell_length_b 7.308508\n_cell_length_c 12.37711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.5758050000000002 0.109021 1.0000\n Na Na2 1.0 0.7499999999999998 0.075805 0.390979 1.0000\n Tl Tl1 1.0 0.25 0.5937070000000001 0.36696 1.0000\n Tl Tl2 1.0 0.25 0.09370700000000001 0.13304 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.400856 0.621887 1.0000\n Tl Tl4 1.0 0.7499999999999998 0.9008560000000002 0.878113 1.0000\n Tl Tl5 1.0 0.25 0.43149200000000015 0.872516 1.0000\n Tl Tl6 1.0 0.25 0.9314920000000003 0.627484 1.0000\n S S1 1.0 0.25 0.7501790000000002 0.02044 1.0000\n S S2 1.0 0.25 0.250179 0.47956 1.0000\n S S3 1.0 0.7499999999999998 0.24796100000000007 0.999835 1.0000\n S S4 1.0 0.7499999999999998 0.7479610000000003 0.5001649999999999 1.0000\n Na Na3 1.0 0.6334999999999997 0.329290283 0.507985649 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6461ac4f-2777-4b22-a91a-0222a0ab8698", "mp_id": "mp-1114234", "action_prompt": "Insert a Nd atom in the line between atoms at indices 6 and 2, and the inserted atom must be 0.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2LiRhF6\n_chemical_formula_sum \"Na2 Li1 Rh1 F6\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2LiRhF6Nd\n_chemical_formula_sum \"Na2 Li1 Rh1 F6 Nd1\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n Nd Nd1 1.0 0.6692876009999997 0.6692876009999998 0.33071239900000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b80d8ea-839c-417b-97fb-cb4fd00a6e89", "mp_id": "mp-545404", "action_prompt": "Insert a Li atom in the line between atoms at indices 11 and 4, and the inserted atom must be 12.33 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrGd2Al2O7\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrGd2Al2O7Li\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7 Li1\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n Li Li1 1.0 0.6207483660000002 0.620748366 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8afac4cd-0fd0-4c62-b3e3-860e61190661", "mp_id": "mp-38090", "action_prompt": "Insert a Cn atom in the line between atoms at indices 24 and 38, and the inserted atom must be 8.01 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Cu6O24\n_chemical_formula_sum \"Fe12 Cu6 O24\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Cu6O24Cn\n_chemical_formula_sum \"Fe12 Cu6 O24 Cn1\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n Cn Cn1 1.0 0.3170980850000001 0.8011167149999998 0.17106824199999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05ace375-e2ff-4171-9f4b-4436dcdf667a", "mp_id": "mp-504962", "action_prompt": "Insert a Cm atom in the line between atoms at indices 23 and 32, and the inserted atom must be 0.97 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Na12In4O16\n_chemical_formula_sum \"K8 Na12 In4 O16\"\n_cell_length_a 7.639542\n_cell_length_b 9.381563\n_cell_length_c 9.658423\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.231149 0.264384 1.0000\n K K2 1.0 0.0 0.7688509999999997 0.735616 1.0000\n K K3 1.0 0.49999999999999994 0.731149 0.23561599999999996 1.0000\n K K4 1.0 0.49999999999999994 0.268851 0.764384 1.0000\n K K5 1.0 0.7459499999999999 0.0 0.4999999999999999 1.0000\n K K6 1.0 0.75405 0.4999999999999999 0.0 1.0000\n K K7 1.0 0.25405 0.0 0.4999999999999999 1.0000\n K K8 1.0 0.24595 0.4999999999999999 0.0 1.0000\n Na Na1 1.0 0.752039 0.481768 0.349763 1.0000\n Na Na2 1.0 0.752039 0.518232 0.650237 1.0000\n Na Na3 1.0 0.7479609999999997 0.9817679999999999 0.150237 1.0000\n Na Na4 1.0 0.7479609999999997 0.018232 0.849763 1.0000\n Na Na5 1.0 0.2479609999999999 0.518232 0.650237 1.0000\n Na Na6 1.0 0.2479609999999999 0.481768 0.349763 1.0000\n Na Na7 1.0 0.252039 0.018232 0.849763 1.0000\n Na Na8 1.0 0.252039 0.9817679999999999 0.150237 1.0000\n Na Na9 1.0 0.0 0.237475 0.926325 1.0000\n Na Na10 1.0 0.0 0.7625249999999999 0.073675 1.0000\n Na Na11 1.0 0.49999999999999994 0.737475 0.573675 1.0000\n Na Na12 1.0 0.49999999999999994 0.26252499999999995 0.426325 1.0000\n In In1 1.0 0.49999999999999994 0.772262 0.870822 1.0000\n In In2 1.0 0.49999999999999994 0.227738 0.129178 1.0000\n In In3 1.0 0.0 0.272262 0.629178 1.0000\n In In4 1.0 0.0 0.727738 0.370822 1.0000\n O O1 1.0 0.49999999999999994 0.568957 0.776382 1.0000\n O O2 1.0 0.49999999999999994 0.43104299999999995 0.223618 1.0000\n O O3 1.0 0.0 0.068957 0.723618 1.0000\n O O4 1.0 0.0 0.931043 0.276382 1.0000\n O O5 1.0 0.7673459999999999 0.300516 0.517718 1.0000\n O O6 1.0 0.7673459999999999 0.699484 0.482282 1.0000\n O O7 1.0 0.732654 0.8005159999999998 0.9822819999999999 1.0000\n O O8 1.0 0.732654 0.199484 0.017718 1.0000\n O O9 1.0 0.232654 0.699484 0.482282 1.0000\n O O10 1.0 0.232654 0.300516 0.517718 1.0000\n O O11 1.0 0.267346 0.199484 0.017718 1.0000\n O O12 1.0 0.267346 0.8005159999999998 0.9822819999999999 1.0000\n O O13 1.0 0.0 0.441264 0.77865 1.0000\n O O14 1.0 0.0 0.5587359999999998 0.22134999999999996 1.0000\n O O15 1.0 0.49999999999999994 0.9412639999999999 0.72135 1.0000\n O O16 1.0 0.49999999999999994 0.058736 0.27865 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Na12In4O16Cm\n_chemical_formula_sum \"K8 Na12 In4 O16 Cm1\"\n_cell_length_a 7.639542\n_cell_length_b 9.381563\n_cell_length_c 9.658423\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.231149 0.264384 1.0000\n K K2 1.0 0.0 0.7688509999999997 0.735616 1.0000\n K K3 1.0 0.49999999999999994 0.731149 0.23561599999999996 1.0000\n K K4 1.0 0.49999999999999994 0.268851 0.764384 1.0000\n K K5 1.0 0.7459499999999999 0.0 0.4999999999999999 1.0000\n K K6 1.0 0.75405 0.4999999999999999 0.0 1.0000\n K K7 1.0 0.25405 0.0 0.4999999999999999 1.0000\n K K8 1.0 0.24595 0.4999999999999999 0.0 1.0000\n Na Na1 1.0 0.752039 0.481768 0.349763 1.0000\n Na Na2 1.0 0.752039 0.518232 0.650237 1.0000\n Na Na3 1.0 0.7479609999999997 0.9817679999999999 0.150237 1.0000\n Na Na4 1.0 0.7479609999999997 0.018232 0.849763 1.0000\n Na Na5 1.0 0.2479609999999999 0.518232 0.650237 1.0000\n Na Na6 1.0 0.2479609999999999 0.481768 0.349763 1.0000\n Na Na7 1.0 0.252039 0.018232 0.849763 1.0000\n Na Na8 1.0 0.252039 0.9817679999999999 0.150237 1.0000\n Na Na9 1.0 0.0 0.237475 0.926325 1.0000\n Na Na10 1.0 0.0 0.7625249999999999 0.073675 1.0000\n Na Na11 1.0 0.49999999999999994 0.737475 0.573675 1.0000\n Na Na12 1.0 0.49999999999999994 0.26252499999999995 0.426325 1.0000\n In In1 1.0 0.49999999999999994 0.772262 0.870822 1.0000\n In In2 1.0 0.49999999999999994 0.227738 0.129178 1.0000\n In In3 1.0 0.0 0.272262 0.629178 1.0000\n In In4 1.0 0.0 0.727738 0.370822 1.0000\n O O1 1.0 0.49999999999999994 0.568957 0.776382 1.0000\n O O2 1.0 0.49999999999999994 0.43104299999999995 0.223618 1.0000\n O O3 1.0 0.0 0.068957 0.723618 1.0000\n O O4 1.0 0.0 0.931043 0.276382 1.0000\n O O5 1.0 0.7673459999999999 0.300516 0.517718 1.0000\n O O6 1.0 0.7673459999999999 0.699484 0.482282 1.0000\n O O7 1.0 0.732654 0.8005159999999998 0.9822819999999999 1.0000\n O O8 1.0 0.732654 0.199484 0.017718 1.0000\n O O9 1.0 0.232654 0.699484 0.482282 1.0000\n O O10 1.0 0.232654 0.300516 0.517718 1.0000\n O O11 1.0 0.267346 0.199484 0.017718 1.0000\n O O12 1.0 0.267346 0.8005159999999998 0.9822819999999999 1.0000\n O O13 1.0 0.0 0.441264 0.77865 1.0000\n O O14 1.0 0.0 0.5587359999999998 0.22134999999999996 1.0000\n O O15 1.0 0.49999999999999994 0.9412639999999999 0.72135 1.0000\n O O16 1.0 0.49999999999999994 0.058736 0.27865 1.0000\n Cm Cm1 1.0 0.10771880199999999 0.7146563979999999 0.42242798000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7019539-1448-4c91-b306-5297d0c65339", "mp_id": "mp-759254", "action_prompt": "Insert a K atom in the line between atoms at indices 40 and 12, and the inserted atom must be 2.71 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi8P14O48\n_chemical_formula_sum \"Li2 Bi8 P14 O48\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi8P14O48K\n_chemical_formula_sum \"Li2 Bi8 P14 O48 K1\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n K K1 1.0 0.21583316599999997 0.6534637899999999 0.228963908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe5fe884-82bd-4770-8285-460141eb0a38", "mp_id": "mp-1035395", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 20, and the inserted atom must be 1.11 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14VCuO16\n_chemical_formula_sum \"Mg14 V1 Cu1 O16\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14VCuO16Mc\n_chemical_formula_sum \"Mg14 V1 Cu1 O16 Mc1\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n Mc Mc1 1.0 0.25057421999999996 0.37147093499999995 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "841a28bd-a226-400c-be18-15d8551c19fb", "mp_id": "mp-1181827", "action_prompt": "Insert a Hs atom in the line between atoms at indices 19 and 23, and the inserted atom must be 1.99 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12N4F40\n_chemical_formula_sum \"Er12 N4 F40\"\n_cell_length_a 8.12643323\n_cell_length_b 8.12643323\n_cell_length_c 13.371717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.92402119000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.504789 0.015157000000000006 0.500156 1.0000\n Er Er2 1.0 0.505261 0.49473900000000015 0.499265 1.0000\n Er Er3 1.0 0.984843 0.495211 0.500156 1.0000\n Er Er4 1.0 0.49521100000000035 0.9848430000000004 0.000156 1.0000\n Er Er5 1.0 0.494739 0.505261 0.999265 1.0000\n Er Er6 1.0 0.01515700000000007 0.5047890000000002 0.000156 1.0000\n Er Er7 1.0 0.825049 0.174951 0.259475 1.0000\n Er Er8 1.0 0.348473 0.177008 0.260683 1.0000\n Er Er9 1.0 0.822992 0.651527 0.260683 1.0000\n Er Er10 1.0 0.17495100000000008 0.825049 0.759475 1.0000\n Er Er11 1.0 0.651527 0.8229920000000002 0.760683 1.0000\n Er Er12 1.0 0.17700800000000003 0.34847300000000003 0.760683 1.0000\n N N1 1.0 0.994071 0.005929 0.479199 1.0000\n N N2 1.0 0.00592900000000002 0.9940710000000001 0.979199 1.0000\n N N3 1.0 0.33130100000000007 0.6686990000000002 0.257988 1.0000\n N N4 1.0 0.6686990000000003 0.3313010000000002 0.7579879999999999 1.0000\n F F1 1.0 0.7823740000000001 0.8936260000000004 0.291795 1.0000\n F F2 1.0 0.10637400000000004 0.21762600000000007 0.291795 1.0000\n F F3 1.0 0.10825799999999998 0.891742 0.292477 1.0000\n F F4 1.0 0.21762600000000001 0.10637400000000004 0.791795 1.0000\n F F5 1.0 0.893626 0.782374 0.791795 1.0000\n F F6 1.0 0.891742 0.108258 0.792477 1.0000\n F F7 1.0 0.5522560000000003 0.7790140000000003 0.466129 1.0000\n F F8 1.0 0.22098600000000007 0.44774400000000014 0.466129 1.0000\n F F9 1.0 0.22107400000000008 0.7789260000000003 0.465889 1.0000\n F F10 1.0 0.44774400000000003 0.22098600000000004 0.966129 1.0000\n F F11 1.0 0.779014 0.552256 0.966129 1.0000\n F F12 1.0 0.778926 0.22107400000000008 0.9658889999999999 1.0000\n F F13 1.0 0.522266 0.044353 0.32591300000000006 1.0000\n F F14 1.0 0.517989 0.4820110000000002 0.325128 1.0000\n F F15 1.0 0.955647 0.477734 0.32591300000000006 1.0000\n F F16 1.0 0.47773400000000016 0.9556470000000004 0.825913 1.0000\n F F17 1.0 0.482011 0.517989 0.825128 1.0000\n F F18 1.0 0.044353000000000066 0.5222660000000001 0.825913 1.0000\n F F19 1.0 0.664696 0.009349 0.130519 1.0000\n F F20 1.0 0.342532 0.33897800000000017 0.13075 1.0000\n F F21 1.0 0.993143 0.660973 0.130736 1.0000\n F F22 1.0 0.661022 0.657468 0.13075 1.0000\n F F23 1.0 0.339027 0.006857 0.130736 1.0000\n F F24 1.0 0.9906509999999998 0.33530400000000005 0.130519 1.0000\n F F25 1.0 0.33530400000000005 0.9906510000000002 0.6305189999999999 1.0000\n F F26 1.0 0.657468 0.6610220000000001 0.63075 1.0000\n F F27 1.0 0.006857000000000055 0.33902700000000013 0.630736 1.0000\n F F28 1.0 0.338978 0.34253200000000017 0.63075 1.0000\n F F29 1.0 0.6609730000000003 0.9931430000000003 0.630736 1.0000\n F F30 1.0 0.009348999999999994 0.664696 0.6305189999999999 1.0000\n F F31 1.0 0.666076 0.333924 0.542227 1.0000\n F F32 1.0 0.33392400000000017 0.6660760000000003 0.042227 1.0000\n F F33 1.0 0.665174 0.33482600000000007 0.210982 1.0000\n F F34 1.0 0.3348260000000001 0.6651740000000003 0.710982 1.0000\n F F35 1.0 0.818675 0.18132500000000007 0.437239 1.0000\n F F36 1.0 0.36897700000000005 0.18765400000000002 0.435657 1.0000\n F F37 1.0 0.8123460000000001 0.6310230000000002 0.435657 1.0000\n F F38 1.0 0.1813250000000002 0.8186750000000004 0.937239 1.0000\n F F39 1.0 0.631023 0.812346 0.935657 1.0000\n F F40 1.0 0.18765400000000002 0.36897700000000005 0.935657 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12N4F40Hs\n_chemical_formula_sum \"Er12 N4 F40 Hs1\"\n_cell_length_a 8.12643323\n_cell_length_b 8.12643323\n_cell_length_c 13.371717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.92402119000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.504789 0.015157000000000006 0.500156 1.0000\n Er Er2 1.0 0.505261 0.49473900000000015 0.499265 1.0000\n Er Er3 1.0 0.984843 0.495211 0.500156 1.0000\n Er Er4 1.0 0.49521100000000035 0.9848430000000004 0.000156 1.0000\n Er Er5 1.0 0.494739 0.505261 0.999265 1.0000\n Er Er6 1.0 0.01515700000000007 0.5047890000000002 0.000156 1.0000\n Er Er7 1.0 0.825049 0.174951 0.259475 1.0000\n Er Er8 1.0 0.348473 0.177008 0.260683 1.0000\n Er Er9 1.0 0.822992 0.651527 0.260683 1.0000\n Er Er10 1.0 0.17495100000000008 0.825049 0.759475 1.0000\n Er Er11 1.0 0.651527 0.8229920000000002 0.760683 1.0000\n Er Er12 1.0 0.17700800000000003 0.34847300000000003 0.760683 1.0000\n N N1 1.0 0.994071 0.005929 0.479199 1.0000\n N N2 1.0 0.00592900000000002 0.9940710000000001 0.979199 1.0000\n N N3 1.0 0.33130100000000007 0.6686990000000002 0.257988 1.0000\n N N4 1.0 0.6686990000000003 0.3313010000000002 0.7579879999999999 1.0000\n F F1 1.0 0.7823740000000001 0.8936260000000004 0.291795 1.0000\n F F2 1.0 0.10637400000000004 0.21762600000000007 0.291795 1.0000\n F F3 1.0 0.10825799999999998 0.891742 0.292477 1.0000\n F F4 1.0 0.21762600000000001 0.10637400000000004 0.791795 1.0000\n F F5 1.0 0.893626 0.782374 0.791795 1.0000\n F F6 1.0 0.891742 0.108258 0.792477 1.0000\n F F7 1.0 0.5522560000000003 0.7790140000000003 0.466129 1.0000\n F F8 1.0 0.22098600000000007 0.44774400000000014 0.466129 1.0000\n F F9 1.0 0.22107400000000008 0.7789260000000003 0.465889 1.0000\n F F10 1.0 0.44774400000000003 0.22098600000000004 0.966129 1.0000\n F F11 1.0 0.779014 0.552256 0.966129 1.0000\n F F12 1.0 0.778926 0.22107400000000008 0.9658889999999999 1.0000\n F F13 1.0 0.522266 0.044353 0.32591300000000006 1.0000\n F F14 1.0 0.517989 0.4820110000000002 0.325128 1.0000\n F F15 1.0 0.955647 0.477734 0.32591300000000006 1.0000\n F F16 1.0 0.47773400000000016 0.9556470000000004 0.825913 1.0000\n F F17 1.0 0.482011 0.517989 0.825128 1.0000\n F F18 1.0 0.044353000000000066 0.5222660000000001 0.825913 1.0000\n F F19 1.0 0.664696 0.009349 0.130519 1.0000\n F F20 1.0 0.342532 0.33897800000000017 0.13075 1.0000\n F F21 1.0 0.993143 0.660973 0.130736 1.0000\n F F22 1.0 0.661022 0.657468 0.13075 1.0000\n F F23 1.0 0.339027 0.006857 0.130736 1.0000\n F F24 1.0 0.9906509999999998 0.33530400000000005 0.130519 1.0000\n F F25 1.0 0.33530400000000005 0.9906510000000002 0.6305189999999999 1.0000\n F F26 1.0 0.657468 0.6610220000000001 0.63075 1.0000\n F F27 1.0 0.006857000000000055 0.33902700000000013 0.630736 1.0000\n F F28 1.0 0.338978 0.34253200000000017 0.63075 1.0000\n F F29 1.0 0.6609730000000003 0.9931430000000003 0.630736 1.0000\n F F30 1.0 0.009348999999999994 0.664696 0.6305189999999999 1.0000\n F F31 1.0 0.666076 0.333924 0.542227 1.0000\n F F32 1.0 0.33392400000000017 0.6660760000000003 0.042227 1.0000\n F F33 1.0 0.665174 0.33482600000000007 0.210982 1.0000\n F F34 1.0 0.3348260000000001 0.6651740000000003 0.710982 1.0000\n F F35 1.0 0.818675 0.18132500000000007 0.437239 1.0000\n F F36 1.0 0.36897700000000005 0.18765400000000002 0.435657 1.0000\n F F37 1.0 0.8123460000000001 0.6310230000000002 0.435657 1.0000\n F F38 1.0 0.1813250000000002 0.8186750000000004 0.937239 1.0000\n F F39 1.0 0.631023 0.812346 0.935657 1.0000\n F F40 1.0 0.18765400000000002 0.36897700000000005 0.935657 1.0000\n Hs Hs1 1.0 0.21891960000000002 0.23780145000000008 0.6664135899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91389081-03eb-4b19-8d5a-e93e98c9d72b", "mp_id": "mp-1042551", "action_prompt": "Insert a Co atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.94 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ni4O8\n_chemical_formula_sum \"Ca2 Ni4 O8\"\n_cell_length_a 3.07397165\n_cell_length_b 7.89939956\n_cell_length_c 6.7700861\n_cell_angle_alpha 79.16450951\n_cell_angle_beta 76.8589344\n_cell_angle_gamma 78.7803237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.347886 0.16195 0.150896 1.0000\n Ca Ca2 1.0 0.6545290000000001 0.816094 0.8821499999999998 1.0000\n Ni Ni1 1.0 0.6401810000000001 0.15620899999999996 0.57156 1.0000\n Ni Ni2 1.0 0.137042 0.520954 0.212415 1.0000\n Ni Ni3 1.0 0.8653040000000001 0.457274 0.8204739999999999 1.0000\n Ni Ni4 1.0 0.36206699999999997 0.821966 0.461558 1.0000\n O O1 1.0 0.8664289999999999 0.685755 0.588462 1.0000\n O O2 1.0 0.46198399999999995 0.293461 0.79074 1.0000\n O O3 1.0 0.540375 0.68454 0.24241899999999997 1.0000\n O O4 1.0 0.13577699999999995 0.292367 0.44469 1.0000\n O O5 1.0 0.16076100000000001 0.993698 0.692484 1.0000\n O O6 1.0 0.7535819999999999 0.374757 0.12587 1.0000\n O O7 1.0 0.8417319999999996 0.9842840000000004 0.340458 1.0000\n O O8 1.0 0.24866100000000005 0.603492 0.907267 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ni4O8Co\n_chemical_formula_sum \"Ca2 Ni4 O8 Co1\"\n_cell_length_a 3.07397165\n_cell_length_b 7.89939956\n_cell_length_c 6.7700861\n_cell_angle_alpha 79.16450951\n_cell_angle_beta 76.8589344\n_cell_angle_gamma 78.7803237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.347886 0.16195 0.150896 1.0000\n Ca Ca2 1.0 0.6545290000000001 0.816094 0.8821499999999998 1.0000\n Ni Ni1 1.0 0.6401810000000001 0.15620899999999996 0.57156 1.0000\n Ni Ni2 1.0 0.137042 0.520954 0.212415 1.0000\n Ni Ni3 1.0 0.8653040000000001 0.457274 0.8204739999999999 1.0000\n Ni Ni4 1.0 0.36206699999999997 0.821966 0.461558 1.0000\n O O1 1.0 0.8664289999999999 0.685755 0.588462 1.0000\n O O2 1.0 0.46198399999999995 0.293461 0.79074 1.0000\n O O3 1.0 0.540375 0.68454 0.24241899999999997 1.0000\n O O4 1.0 0.13577699999999995 0.292367 0.44469 1.0000\n O O5 1.0 0.16076100000000001 0.993698 0.692484 1.0000\n O O6 1.0 0.7535819999999999 0.374757 0.12587 1.0000\n O O7 1.0 0.8417319999999996 0.9842840000000004 0.340458 1.0000\n O O8 1.0 0.24866100000000005 0.603492 0.907267 1.0000\n Co Co1 1.0 0.7164865180000002 0.561361828 0.5557248099999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e71ba7a-4aa9-4c2c-abae-72fa4a3d56a9", "mp_id": "mp-1208988", "action_prompt": "Insert a In atom in the line between atoms at indices 15 and 10, and the inserted atom must be 0.50 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm3Ni9Sn6\n_chemical_formula_sum \"Sm3 Ni9 Sn6\"\n_cell_length_a 4.102391\n_cell_length_b 9.58246961\n_cell_length_c 9.58246961\n_cell_angle_alpha 119.9999973\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.666667 0.333333 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.333333 0.666667 1.0000\n Ni Ni1 1.0 0.0 0.814921 0.185079 1.0000\n Ni Ni2 1.0 0.0 0.185079 0.814921 1.0000\n Ni Ni3 1.0 0.0 0.370158 0.185079 1.0000\n Ni Ni4 1.0 0.0 0.629842 0.814921 1.0000\n Ni Ni5 1.0 0.0 0.814921 0.629842 1.0000\n Ni Ni6 1.0 0.0 0.185079 0.370158 1.0000\n Ni Ni7 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.677422 0.677422 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.322578 0.322578 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.322578 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.0 0.677422 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.322578 0.0 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.677422 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm3Ni9Sn6In\n_chemical_formula_sum \"Sm3 Ni9 Sn6 In1\"\n_cell_length_a 4.102391\n_cell_length_b 9.58246961\n_cell_length_c 9.58246961\n_cell_angle_alpha 119.9999973\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.666667 0.333333 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.333333 0.666667 1.0000\n Ni Ni1 1.0 0.0 0.814921 0.185079 1.0000\n Ni Ni2 1.0 0.0 0.185079 0.814921 1.0000\n Ni Ni3 1.0 0.0 0.370158 0.185079 1.0000\n Ni Ni4 1.0 0.0 0.629842 0.814921 1.0000\n Ni Ni5 1.0 0.0 0.814921 0.629842 1.0000\n Ni Ni6 1.0 0.0 0.185079 0.370158 1.0000\n Ni Ni7 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.677422 0.677422 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.322578 0.322578 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.322578 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.0 0.677422 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.322578 0.0 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.677422 0.0 1.0000\n In In1 1.0 0.4069999999999999 0.0 0.644421508 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35c65945-aed2-4d84-99bf-11c6db295e5d", "mp_id": "mp-510041", "action_prompt": "Insert a Sn atom in the line between atoms at indices 7 and 12, and the inserted atom must be 2.11 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf8Ni8Sn4\n_chemical_formula_sum \"Hf8 Ni8 Sn4\"\n_cell_length_a 7.068831\n_cell_length_b 7.068831\n_cell_length_c 6.786952\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.18086500000000003 0.18086500000000003 0.0 1.0000\n Hf Hf2 1.0 0.6808650000000002 0.31913500000000017 0.4999999999999998 1.0000\n Hf Hf3 1.0 0.31913500000000017 0.6808650000000002 0.4999999999999998 1.0000\n Hf Hf4 1.0 0.8191350000000003 0.8191350000000003 0.0 1.0000\n Hf Hf5 1.0 0.6523230000000001 0.3476770000000002 0.0 1.0000\n Hf Hf6 1.0 0.8476770000000003 0.8476770000000003 0.4999999999999998 1.0000\n Hf Hf7 1.0 0.152323 0.152323 0.4999999999999998 1.0000\n Hf Hf8 1.0 0.3476770000000002 0.6523230000000001 0.0 1.0000\n Ni Ni1 1.0 0.373738 0.373738 0.28440099999999996 1.0000\n Ni Ni2 1.0 0.873738 0.126262 0.784401 1.0000\n Ni Ni3 1.0 0.126262 0.873738 0.784401 1.0000\n Ni Ni4 1.0 0.626262 0.626262 0.28440099999999996 1.0000\n Ni Ni5 1.0 0.126262 0.873738 0.215599 1.0000\n Ni Ni6 1.0 0.873738 0.126262 0.215599 1.0000\n Ni Ni7 1.0 0.373738 0.373738 0.715599 1.0000\n Ni Ni8 1.0 0.626262 0.626262 0.715599 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.24999999999999992 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Sn Sn4 1.0 0.0 0.49999999999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf8Ni8Sn5\n_chemical_formula_sum \"Hf8 Ni8 Sn5\"\n_cell_length_a 7.068831\n_cell_length_b 7.068831\n_cell_length_c 6.786952\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.18086500000000003 0.18086500000000003 0.0 1.0000\n Hf Hf2 1.0 0.6808650000000002 0.31913500000000017 0.4999999999999998 1.0000\n Hf Hf3 1.0 0.31913500000000017 0.6808650000000002 0.4999999999999998 1.0000\n Hf Hf4 1.0 0.8191350000000003 0.8191350000000003 0.0 1.0000\n Hf Hf5 1.0 0.6523230000000001 0.3476770000000002 0.0 1.0000\n Hf Hf6 1.0 0.8476770000000003 0.8476770000000003 0.4999999999999998 1.0000\n Hf Hf7 1.0 0.152323 0.152323 0.4999999999999998 1.0000\n Hf Hf8 1.0 0.3476770000000002 0.6523230000000001 0.0 1.0000\n Ni Ni1 1.0 0.373738 0.373738 0.28440099999999996 1.0000\n Ni Ni2 1.0 0.873738 0.126262 0.784401 1.0000\n Ni Ni3 1.0 0.126262 0.873738 0.784401 1.0000\n Ni Ni4 1.0 0.626262 0.626262 0.28440099999999996 1.0000\n Ni Ni5 1.0 0.126262 0.873738 0.215599 1.0000\n Ni Ni6 1.0 0.873738 0.126262 0.215599 1.0000\n Ni Ni7 1.0 0.373738 0.373738 0.715599 1.0000\n Ni Ni8 1.0 0.626262 0.626262 0.715599 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.24999999999999992 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Sn Sn4 1.0 0.0 0.49999999999999994 0.75 1.0000\n Sn Sn5 1.0 0.17120924500000004 0.8287907550000001 0.17183240300000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "221d168c-6b40-4ff5-9b5c-13bac0747ee2", "mp_id": "mp-1215346", "action_prompt": "Insert a Cn atom in the line between atoms at indices 0 and 4, and the inserted atom must be 4.48 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Al4Cr4\n_chemical_formula_sum \"Zr4 Al4 Cr4\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Al4Cr4Cn\n_chemical_formula_sum \"Zr4 Al4 Cr4 Cn1\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n Cn Cn1 1.0 0.8356037930000002 0.8357930299999999 0.506758669 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0b7eeb3-b6cf-4a93-8f04-03bfb049ddc2", "mp_id": "mp-20461", "action_prompt": "Insert a Rb atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.64 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Pb2O6\n_chemical_formula_sum \"Ba2 Pb2 O6\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Pb2O6Rb\n_chemical_formula_sum \"Ba2 Pb2 O6 Rb1\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n Rb Rb1 1.0 0.670697706 0.5211977059999998 0.153297317 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80a19713-6ec2-44af-9197-ce92ecf88c72", "mp_id": "mp-1192939", "action_prompt": "Insert a Hs atom in the line between atoms at indices 5 and 16, and the inserted atom must be 3.95 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Co16Si7\n_chemical_formula_sum \"Sc6 Co16 Si7\"\n_cell_length_a 8.06826091\n_cell_length_b 8.06826091\n_cell_length_c 8.06826091\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.712751 0.712751 0.287249 1.0000\n Sc Sc2 1.0 0.287249 0.712751 0.287249 1.0000\n Sc Sc3 1.0 0.712751 0.2872489999999998 0.287249 1.0000\n Sc Sc4 1.0 0.28724900000000003 0.2872489999999999 0.712751 1.0000\n Sc Sc5 1.0 0.7127510000000006 0.2872489999999999 0.712751 1.0000\n Sc Sc6 1.0 0.2872490000000001 0.712751 0.712751 1.0000\n Co Co1 1.0 0.8796070000000002 0.8796069999999997 0.361178 1.0000\n Co Co2 1.0 0.879607 0.361178 0.879607 1.0000\n Co Co3 1.0 0.3611780000000002 0.8796069999999999 0.879607 1.0000\n Co Co4 1.0 0.879607 0.8796069999999999 0.879607 1.0000\n Co Co5 1.0 0.12039300000000001 0.12039300000000003 0.6388219999999999 1.0000\n Co Co6 1.0 0.12039300000000008 0.638822 0.120393 1.0000\n Co Co7 1.0 0.6388220000000003 0.12039299999999993 0.120393 1.0000\n Co Co8 1.0 0.12039300000000008 0.12039299999999993 0.120393 1.0000\n Co Co9 1.0 0.673564 0.673564 0.979308 1.0000\n Co Co10 1.0 0.6735640000000002 0.979308 0.673564 1.0000\n Co Co11 1.0 0.9793080000000007 0.673564 0.673564 1.0000\n Co Co12 1.0 0.673564 0.673564 0.673564 1.0000\n Co Co13 1.0 0.32643600000000006 0.32643599999999984 0.020692 1.0000\n Co Co14 1.0 0.32643600000000006 0.02069199999999997 0.326436 1.0000\n Co Co15 1.0 0.020692000000000137 0.3264359999999998 0.326436 1.0000\n Co Co16 1.0 0.32643600000000017 0.3264359999999998 0.326436 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si4 1.0 2.201660133720503e-16 0.4999999999999997 0.49999999999999994 1.0000\n Si Si5 1.0 0.5 0.4999999999999998 0.0 1.0000\n Si Si6 1.0 5.5041503343012574e-17 0.4999999999999998 0.0 1.0000\n Si Si7 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Co16Si7Hs\n_chemical_formula_sum \"Sc6 Co16 Si7 Hs1\"\n_cell_length_a 8.06826091\n_cell_length_b 8.06826091\n_cell_length_c 8.06826091\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.712751 0.712751 0.287249 1.0000\n Sc Sc2 1.0 0.287249 0.712751 0.287249 1.0000\n Sc Sc3 1.0 0.712751 0.2872489999999998 0.287249 1.0000\n Sc Sc4 1.0 0.28724900000000003 0.2872489999999999 0.712751 1.0000\n Sc Sc5 1.0 0.7127510000000006 0.2872489999999999 0.712751 1.0000\n Sc Sc6 1.0 0.2872490000000001 0.712751 0.712751 1.0000\n Co Co1 1.0 0.8796070000000002 0.8796069999999997 0.361178 1.0000\n Co Co2 1.0 0.879607 0.361178 0.879607 1.0000\n Co Co3 1.0 0.3611780000000002 0.8796069999999999 0.879607 1.0000\n Co Co4 1.0 0.879607 0.8796069999999999 0.879607 1.0000\n Co Co5 1.0 0.12039300000000001 0.12039300000000003 0.6388219999999999 1.0000\n Co Co6 1.0 0.12039300000000008 0.638822 0.120393 1.0000\n Co Co7 1.0 0.6388220000000003 0.12039299999999993 0.120393 1.0000\n Co Co8 1.0 0.12039300000000008 0.12039299999999993 0.120393 1.0000\n Co Co9 1.0 0.673564 0.673564 0.979308 1.0000\n Co Co10 1.0 0.6735640000000002 0.979308 0.673564 1.0000\n Co Co11 1.0 0.9793080000000007 0.673564 0.673564 1.0000\n Co Co12 1.0 0.673564 0.673564 0.673564 1.0000\n Co Co13 1.0 0.32643600000000006 0.32643599999999984 0.020692 1.0000\n Co Co14 1.0 0.32643600000000006 0.02069199999999997 0.326436 1.0000\n Co Co15 1.0 0.020692000000000137 0.3264359999999998 0.326436 1.0000\n Co Co16 1.0 0.32643600000000017 0.3264359999999998 0.326436 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si4 1.0 2.201660133720503e-16 0.4999999999999997 0.49999999999999994 1.0000\n Si Si5 1.0 0.5 0.4999999999999998 0.0 1.0000\n Si Si6 1.0 5.5041503343012574e-17 0.4999999999999998 0.0 1.0000\n Si Si7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Hs Hs1 1.0 0.8042170730000009 0.6834783109999999 0.6834783110000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee2e9eab-3fc7-46fe-8c7d-4408ccc3bfc0", "mp_id": "mp-756019", "action_prompt": "Insert a Au atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.60 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Si2Ni2O8\n_chemical_formula_sum \"Li3 Si2 Ni2 O8\"\n_cell_length_a 4.965421\n_cell_length_b 5.34370819\n_cell_length_c 6.415115120000001\n_cell_angle_alpha 89.99352269\n_cell_angle_beta 89.875702\n_cell_angle_gamma 89.49667666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4971250000000001 0.168429 0.992459 1.0000\n Li Li2 1.0 0.999864 0.8195499999999999 0.503461 1.0000\n Li Li3 1.0 0.005415999999999999 0.343324 0.24091300000000004 1.0000\n Si Si1 1.0 0.9961570000000001 0.32683 0.7455470000000001 1.0000\n Si Si2 1.0 0.488226 0.680934 0.24805200000000002 1.0000\n Ni Ni1 1.0 0.9983350000000002 0.8246129999999998 0.9848430000000001 1.0000\n Ni Ni2 1.0 0.502023 0.170336 0.4937900000000001 1.0000\n O O1 1.0 0.100911 0.191832 0.961712 1.0000\n O O2 1.0 0.66687 0.274756 0.7324160000000001 1.0000\n O O3 1.0 0.06408200000000001 0.620863 0.7431960000000001 1.0000\n O O4 1.0 0.12242300000000003 0.187726 0.531217 1.0000\n O O5 1.0 0.596392 0.840829 0.45358700000000013 1.0000\n O O6 1.0 0.5948860000000001 0.38258299999999995 0.266932 1.0000\n O O7 1.0 0.157231 0.6811319999999998 0.24461500000000005 1.0000\n O O8 1.0 0.6101940000000001 0.819949 0.04507800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Si2Ni2O8Au\n_chemical_formula_sum \"Li3 Si2 Ni2 O8 Au1\"\n_cell_length_a 4.965421\n_cell_length_b 5.34370819\n_cell_length_c 6.415115120000001\n_cell_angle_alpha 89.99352269\n_cell_angle_beta 89.875702\n_cell_angle_gamma 89.49667666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4971250000000001 0.168429 0.992459 1.0000\n Li Li2 1.0 0.999864 0.8195499999999999 0.503461 1.0000\n Li Li3 1.0 0.005415999999999999 0.343324 0.24091300000000004 1.0000\n Si Si1 1.0 0.9961570000000001 0.32683 0.7455470000000001 1.0000\n Si Si2 1.0 0.488226 0.680934 0.24805200000000002 1.0000\n Ni Ni1 1.0 0.9983350000000002 0.8246129999999998 0.9848430000000001 1.0000\n Ni Ni2 1.0 0.502023 0.170336 0.4937900000000001 1.0000\n O O1 1.0 0.100911 0.191832 0.961712 1.0000\n O O2 1.0 0.66687 0.274756 0.7324160000000001 1.0000\n O O3 1.0 0.06408200000000001 0.620863 0.7431960000000001 1.0000\n O O4 1.0 0.12242300000000003 0.187726 0.531217 1.0000\n O O5 1.0 0.596392 0.840829 0.45358700000000013 1.0000\n O O6 1.0 0.5948860000000001 0.38258299999999995 0.266932 1.0000\n O O7 1.0 0.157231 0.6811319999999998 0.24461500000000005 1.0000\n O O8 1.0 0.6101940000000001 0.819949 0.04507800000000001 1.0000\n Au Au1 1.0 0.150582672 0.5868914539999999 0.299355982 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8321551-e3ff-49f7-b201-ea44f0b52cc5", "mp_id": "mp-778114", "action_prompt": "Insert a Cu atom in the line between atoms at indices 14 and 7, and the inserted atom must be 0.74 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Ge4O14\n_chemical_formula_sum \"Sm4 Ge4 O14\"\n_cell_length_a 7.19831875\n_cell_length_b 7.19831875\n_cell_length_c 7.19831875\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.12500000000000008 0.625 0.125 1.0000\n Sm Sm2 1.0 0.12500000000000006 0.12500000000000003 0.625 1.0000\n Sm Sm3 1.0 0.625 0.125 0.125 1.0000\n Sm Sm4 1.0 0.125 0.125 0.125 1.0000\n Ge Ge1 1.0 0.6250000000000001 0.625 0.625 1.0000\n Ge Ge2 1.0 0.12500000000000008 0.625 0.625 1.0000\n Ge Ge3 1.0 0.625 0.12500000000000003 0.625 1.0000\n Ge Ge4 1.0 0.625 0.625 0.125 1.0000\n O O1 1.0 0.2992259999999997 0.700774 0.7007740000000001 1.0000\n O O2 1.0 0.5492259999999999 0.9507739999999999 0.9507740000000001 1.0000\n O O3 1.0 0.7007739999999998 0.29922599999999994 0.7007740000000001 1.0000\n O O4 1.0 0.0 0.0 0.0 1.0000\n O O5 1.0 0.299226 0.700774 0.299226 1.0000\n O O6 1.0 0.7007739999999998 0.700774 0.299226 1.0000\n O O7 1.0 0.29922599999999994 0.29922599999999994 0.7007740000000001 1.0000\n O O8 1.0 0.25 0.25 0.25 1.0000\n O O9 1.0 0.549226 0.549226 0.9507740000000001 1.0000\n O O10 1.0 0.9507740000000001 0.549226 0.9507740000000001 1.0000\n O O11 1.0 0.950774 0.9507739999999999 0.549226 1.0000\n O O12 1.0 0.549226 0.9507739999999999 0.549226 1.0000\n O O13 1.0 0.700774 0.299226 0.299226 1.0000\n O O14 1.0 0.9507740000000001 0.549226 0.549226 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Ge4O14Cu\n_chemical_formula_sum \"Sm4 Ge4 O14 Cu1\"\n_cell_length_a 7.19831875\n_cell_length_b 7.19831875\n_cell_length_c 7.19831875\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.12500000000000008 0.625 0.125 1.0000\n Sm Sm2 1.0 0.12500000000000006 0.12500000000000003 0.625 1.0000\n Sm Sm3 1.0 0.625 0.125 0.125 1.0000\n Sm Sm4 1.0 0.125 0.125 0.125 1.0000\n Ge Ge1 1.0 0.6250000000000001 0.625 0.625 1.0000\n Ge Ge2 1.0 0.12500000000000008 0.625 0.625 1.0000\n Ge Ge3 1.0 0.625 0.12500000000000003 0.625 1.0000\n Ge Ge4 1.0 0.625 0.625 0.125 1.0000\n O O1 1.0 0.2992259999999997 0.700774 0.7007740000000001 1.0000\n O O2 1.0 0.5492259999999999 0.9507739999999999 0.9507740000000001 1.0000\n O O3 1.0 0.7007739999999998 0.29922599999999994 0.7007740000000001 1.0000\n O O4 1.0 0.0 0.0 0.0 1.0000\n O O5 1.0 0.299226 0.700774 0.299226 1.0000\n O O6 1.0 0.7007739999999998 0.700774 0.299226 1.0000\n O O7 1.0 0.29922599999999994 0.29922599999999994 0.7007740000000001 1.0000\n O O8 1.0 0.25 0.25 0.25 1.0000\n O O9 1.0 0.549226 0.549226 0.9507740000000001 1.0000\n O O10 1.0 0.9507740000000001 0.549226 0.9507740000000001 1.0000\n O O11 1.0 0.950774 0.9507739999999999 0.549226 1.0000\n O O12 1.0 0.549226 0.9507739999999999 0.549226 1.0000\n O O13 1.0 0.700774 0.299226 0.299226 1.0000\n O O14 1.0 0.9507740000000001 0.549226 0.549226 1.0000\n Cu Cu1 1.0 0.363077704 0.36307770399999995 0.587922296 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d700437-edbb-49b7-b4a3-dd8b046378b2", "mp_id": "mp-984755", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 5, and the inserted atom must be 4.18 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Ag4O22\n_chemical_formula_sum \"Nb8 Ag4 O22\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Ag4O22Sn\n_chemical_formula_sum \"Nb8 Ag4 O22 Sn1\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n Sn Sn1 1.0 0.168760811 0.571572 0.700614189 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0becec61-589e-40f4-a897-db4cf43337e2", "mp_id": "mp-705004", "action_prompt": "Insert a Pt atom in the line between atoms at indices 27 and 16, and the inserted atom must be 2.70 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ni2P10O30\n_chemical_formula_sum \"Li2 Ni2 P10 O30\"\n_cell_length_a 9.493576\n_cell_length_b 5.384713\n_cell_length_c 13.221519480000001\n_cell_angle_alpha 69.1915704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2952389999999999 0.939585 0.416933 1.0000\n Li Li2 1.0 0.704761 0.939585 0.916933 1.0000\n Ni Ni1 1.0 0.985208 0.031121999999999952 0.497805 1.0000\n Ni Ni2 1.0 0.014792 0.031121999999999952 0.997805 1.0000\n P P1 1.0 0.000405 0.016848999999999992 0.247231 1.0000\n P P2 1.0 0.5216079999999998 0.552606 0.353084 1.0000\n P P3 1.0 0.19291099999999994 0.36771199999999993 0.584558 1.0000\n P P4 1.0 0.18141699999999997 0.6287879999999999 0.9129750000000001 1.0000\n P P5 1.0 0.478691 0.445698 0.647397 1.0000\n P P6 1.0 0.818583 0.6287880000000002 0.412975 1.0000\n P P7 1.0 0.521309 0.445698 0.147397 1.0000\n P P8 1.0 0.8070889999999998 0.36771200000000004 0.08455800000000001 1.0000\n P P9 1.0 0.9995949999999999 0.01684899999999995 0.747231 1.0000\n P P10 1.0 0.478392 0.552606 0.853084 1.0000\n O O1 1.0 0.8910559999999998 0.771809 0.296402 1.0000\n O O2 1.0 0.10429199999999997 0.269231 0.6956730000000001 1.0000\n O O3 1.0 0.514946 0.28132100000000043 0.934345 1.0000\n O O4 1.0 0.344838 0.693632 0.882036 1.0000\n O O5 1.0 0.149442 0.771326 0.989459 1.0000\n O O6 1.0 0.841575 0.20599 0.01465 1.0000\n O O7 1.0 0.3983819999999999 0.742619 0.331288 1.0000\n O O8 1.0 0.8505579999999999 0.771326 0.489459 1.0000\n O O9 1.0 0.108944 0.771809 0.796402 1.0000\n O O10 1.0 0.585794 0.512617 0.247573 1.0000\n O O11 1.0 0.9225199999999999 0.05952000000000003 0.839923 1.0000\n O O12 1.0 0.81972 0.664448 0.034416 1.0000\n O O13 1.0 0.4946319999999999 0.7061210000000001 0.553782 1.0000\n O O14 1.0 0.610192 0.27789 0.676534 1.0000\n O O15 1.0 0.650353 0.2731740000000001 0.129277 1.0000\n O O16 1.0 0.077911 0.9676800000000001 0.157193 1.0000\n O O17 1.0 0.655162 0.6936320000000001 0.382036 1.0000\n O O18 1.0 0.34964699999999993 0.2731739999999999 0.629277 1.0000\n O O19 1.0 0.6016179999999999 0.742619 0.831288 1.0000\n O O20 1.0 0.48505399999999993 0.281321 0.43434500000000004 1.0000\n O O21 1.0 0.846481 0.33699999999999997 0.448537 1.0000\n O O22 1.0 0.07747999999999998 0.05951999999999999 0.339923 1.0000\n O O23 1.0 0.895708 0.269231 0.195673 1.0000\n O O24 1.0 0.922089 0.9676800000000001 0.657193 1.0000\n O O25 1.0 0.158425 0.20599 0.51465 1.0000\n O O26 1.0 0.414206 0.5126169999999999 0.7475730000000002 1.0000\n O O27 1.0 0.505368 0.7061210000000002 0.05378200000000001 1.0000\n O O28 1.0 0.389808 0.27789 0.17653400000000002 1.0000\n O O29 1.0 0.18028 0.6644480000000003 0.534416 1.0000\n O O30 1.0 0.153519 0.3370000000000001 0.948537 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ni2P10O30Pt\n_chemical_formula_sum \"Li2 Ni2 P10 O30 Pt1\"\n_cell_length_a 9.493576\n_cell_length_b 5.384713\n_cell_length_c 13.221519480000001\n_cell_angle_alpha 69.1915704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2952389999999999 0.939585 0.416933 1.0000\n Li Li2 1.0 0.704761 0.939585 0.916933 1.0000\n Ni Ni1 1.0 0.985208 0.031121999999999952 0.497805 1.0000\n Ni Ni2 1.0 0.014792 0.031121999999999952 0.997805 1.0000\n P P1 1.0 0.000405 0.016848999999999992 0.247231 1.0000\n P P2 1.0 0.5216079999999998 0.552606 0.353084 1.0000\n P P3 1.0 0.19291099999999994 0.36771199999999993 0.584558 1.0000\n P P4 1.0 0.18141699999999997 0.6287879999999999 0.9129750000000001 1.0000\n P P5 1.0 0.478691 0.445698 0.647397 1.0000\n P P6 1.0 0.818583 0.6287880000000002 0.412975 1.0000\n P P7 1.0 0.521309 0.445698 0.147397 1.0000\n P P8 1.0 0.8070889999999998 0.36771200000000004 0.08455800000000001 1.0000\n P P9 1.0 0.9995949999999999 0.01684899999999995 0.747231 1.0000\n P P10 1.0 0.478392 0.552606 0.853084 1.0000\n O O1 1.0 0.8910559999999998 0.771809 0.296402 1.0000\n O O2 1.0 0.10429199999999997 0.269231 0.6956730000000001 1.0000\n O O3 1.0 0.514946 0.28132100000000043 0.934345 1.0000\n O O4 1.0 0.344838 0.693632 0.882036 1.0000\n O O5 1.0 0.149442 0.771326 0.989459 1.0000\n O O6 1.0 0.841575 0.20599 0.01465 1.0000\n O O7 1.0 0.3983819999999999 0.742619 0.331288 1.0000\n O O8 1.0 0.8505579999999999 0.771326 0.489459 1.0000\n O O9 1.0 0.108944 0.771809 0.796402 1.0000\n O O10 1.0 0.585794 0.512617 0.247573 1.0000\n O O11 1.0 0.9225199999999999 0.05952000000000003 0.839923 1.0000\n O O12 1.0 0.81972 0.664448 0.034416 1.0000\n O O13 1.0 0.4946319999999999 0.7061210000000001 0.553782 1.0000\n O O14 1.0 0.610192 0.27789 0.676534 1.0000\n O O15 1.0 0.650353 0.2731740000000001 0.129277 1.0000\n O O16 1.0 0.077911 0.9676800000000001 0.157193 1.0000\n O O17 1.0 0.655162 0.6936320000000001 0.382036 1.0000\n O O18 1.0 0.34964699999999993 0.2731739999999999 0.629277 1.0000\n O O19 1.0 0.6016179999999999 0.742619 0.831288 1.0000\n O O20 1.0 0.48505399999999993 0.281321 0.43434500000000004 1.0000\n O O21 1.0 0.846481 0.33699999999999997 0.448537 1.0000\n O O22 1.0 0.07747999999999998 0.05951999999999999 0.339923 1.0000\n O O23 1.0 0.895708 0.269231 0.195673 1.0000\n O O24 1.0 0.922089 0.9676800000000001 0.657193 1.0000\n O O25 1.0 0.158425 0.20599 0.51465 1.0000\n O O26 1.0 0.414206 0.5126169999999999 0.7475730000000002 1.0000\n O O27 1.0 0.505368 0.7061210000000002 0.05378200000000001 1.0000\n O O28 1.0 0.389808 0.27789 0.17653400000000002 1.0000\n O O29 1.0 0.18028 0.6644480000000003 0.534416 1.0000\n O O30 1.0 0.153519 0.3370000000000001 0.948537 1.0000\n Pt Pt1 1.0 0.537424056 0.28051128400000014 0.8735016040000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07970f8f-ad5e-40b0-8df0-a5a335ce8692", "mp_id": "mp-1022621", "action_prompt": "Insert a Tm atom in the line between atoms at indices 6 and 0, and the inserted atom must be 2.93 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2\n_chemical_formula_sum \"Mg12 Zn2 Cu2\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2Tm\n_chemical_formula_sum \"Mg12 Zn2 Cu2 Tm1\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n Tm Tm1 1.0 0.0 0.517517 0.347208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae4bf8b9-b479-413d-8b2e-8b7edbfa5335", "mp_id": "mp-2218385", "action_prompt": "Insert a Ru atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.96 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4O4F4\n_chemical_formula_sum \"Mg1 Mn4 O4 F4\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4O4F4Ru\n_chemical_formula_sum \"Mg1 Mn4 O4 F4 Ru1\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n Ru Ru1 1.0 0.3818448082499999 0.6341470925 0.60559198475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a372db77-428b-497c-8fb6-f151f31eba7c", "mp_id": "mp-1036452", "action_prompt": "Insert a Ho atom in the line between atoms at indices 6 and 20, and the inserted atom must be 0.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBiO16\n_chemical_formula_sum \"Mg14 Al1 Bi1 O16\"\n_cell_length_a 8.795574\n_cell_length_b 8.795574\n_cell_length_c 4.378847\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.247573 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.752427 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.23751900000000004 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762481 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.247573 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.23751900000000004 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.752427 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762481 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.246313 0.246313 0.0 1.0000\n Mg Mg12 1.0 0.753687 0.246313 0.0 1.0000\n Mg Mg13 1.0 0.246313 0.753687 0.0 1.0000\n Mg Mg14 1.0 0.753687 0.753687 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22243 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.216341 0.0 1.0000\n O O3 1.0 0.0 0.77757 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.783659 0.0 1.0000\n O O5 1.0 0.248384 0.248384 0.4999999999999999 1.0000\n O O6 1.0 0.751616 0.248384 0.4999999999999999 1.0000\n O O7 1.0 0.248384 0.751616 0.4999999999999999 1.0000\n O O8 1.0 0.751616 0.751616 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22243 0.0 0.0 1.0000\n O O14 1.0 0.77757 0.0 0.0 1.0000\n O O15 1.0 0.216341 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.783659 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBiO16Ho\n_chemical_formula_sum \"Mg14 Al1 Bi1 O16 Ho1\"\n_cell_length_a 8.795574\n_cell_length_b 8.795574\n_cell_length_c 4.378847\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.247573 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.752427 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.23751900000000004 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762481 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.247573 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.23751900000000004 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.752427 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762481 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.246313 0.246313 0.0 1.0000\n Mg Mg12 1.0 0.753687 0.246313 0.0 1.0000\n Mg Mg13 1.0 0.246313 0.753687 0.0 1.0000\n Mg Mg14 1.0 0.753687 0.753687 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22243 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.216341 0.0 1.0000\n O O3 1.0 0.0 0.77757 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.783659 0.0 1.0000\n O O5 1.0 0.248384 0.248384 0.4999999999999999 1.0000\n O O6 1.0 0.751616 0.248384 0.4999999999999999 1.0000\n O O7 1.0 0.248384 0.751616 0.4999999999999999 1.0000\n O O8 1.0 0.751616 0.751616 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22243 0.0 0.0 1.0000\n O O14 1.0 0.77757 0.0 0.0 1.0000\n O O15 1.0 0.216341 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.783659 0.4999999999999999 0.0 1.0000\n Ho Ho1 1.0 0.09513107200000001 0.24788361299999997 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccfaa288-a7f7-4477-a3d3-3280b7241d46", "mp_id": "mp-706913", "action_prompt": "Insert a Pr atom in the line between atoms at indices 0 and 21, and the inserted atom must be 1.88 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be2H16N4O20\n_chemical_formula_sum \"Be2 H16 N4 O20\"\n_cell_length_a 8.86449396\n_cell_length_b 8.86449396\n_cell_length_c 8.86449396\n_cell_angle_alpha 97.2495202\n_cell_angle_beta 97.2495202\n_cell_angle_gamma 138.38451916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.75 0.25 0.4999999999999999 1.0000\n Be Be2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.223864 0.468664 0.03562699999999998 1.0000\n H H2 1.0 0.026135999999999854 0.5617619999999999 0.7447989999999997 1.0000\n H H3 1.0 0.43303700000000017 0.188238 0.964373 1.0000\n H H4 1.0 0.816963 0.281336 0.255201 1.0000\n H H5 1.0 0.531336 0.566963 0.755201 1.0000\n H H6 1.0 0.7186640000000003 0.973864 0.535627 1.0000\n H H7 1.0 0.8117620000000001 0.776136 0.244799 1.0000\n H H8 1.0 0.43823800000000007 0.18303699999999998 0.46437299999999987 1.0000\n H H9 1.0 0.356546 0.964703 0.334366 1.0000\n H H10 1.0 0.893454 0.7278209999999999 0.108157 1.0000\n H H11 1.0 0.6303370000000001 0.02217899999999998 0.665634 1.0000\n H H12 1.0 0.619663 0.785297 0.891843 1.0000\n H H13 1.0 0.03529699999999999 0.369663 0.39184299999999994 1.0000\n H H14 1.0 0.21470299999999987 0.10654599999999984 0.8343659999999997 1.0000\n H H15 1.0 0.9778210000000002 0.6434539999999997 0.6081569999999996 1.0000\n H H16 1.0 0.272179 0.380337 0.165634 1.0000\n N N1 1.0 0.12500000000000017 0.677863 0.052863 1.0000\n N N2 1.0 0.6250000000000002 0.0721369999999999 0.947137 1.0000\n N N3 1.0 0.322137 0.375 0.447137 1.0000\n N N4 1.0 0.9278630000000001 0.8749999999999999 0.5528629999999997 1.0000\n O O1 1.0 0.125 0.568747 0.943747 1.0000\n O O2 1.0 0.6250000000000003 0.181253 0.056253 1.0000\n O O3 1.0 0.43125299999999983 0.3749999999999998 0.5562529999999997 1.0000\n O O4 1.0 0.8187469999999999 0.8749999999999999 0.443747 1.0000\n O O5 1.0 0.1865040000000001 0.699282 0.19772299999999993 1.0000\n O O6 1.0 0.06349600000000004 0.761219 0.012778 1.0000\n O O7 1.0 0.501559 0.988781 0.802277 1.0000\n O O8 1.0 0.748441 0.05071799999999989 0.9872219999999999 1.0000\n O O9 1.0 0.300718 0.498441 0.48722199999999993 1.0000\n O O10 1.0 0.9492820000000001 0.936504 0.697723 1.0000\n O O11 1.0 0.011219000000000012 0.813496 0.512778 1.0000\n O O12 1.0 0.238781 0.251559 0.302277 1.0000\n O O13 1.0 0.32868699999999995 0.4666159999999999 0.084913 1.0000\n O O14 1.0 0.9213129999999997 0.5062259999999998 0.6379289999999996 1.0000\n O O15 1.0 0.381704 0.243774 0.915087 1.0000\n O O16 1.0 0.8682960000000001 0.283384 0.362071 1.0000\n O O17 1.0 0.5333839999999999 0.6182959999999998 0.862071 1.0000\n O O18 1.0 0.716616 0.07868699999999999 0.584912 1.0000\n O O19 1.0 0.756226 0.671313 0.137929 1.0000\n O O20 1.0 0.49377400000000005 0.131704 0.415088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be2H16N4O20Pr\n_chemical_formula_sum \"Be2 H16 N4 O20 Pr1\"\n_cell_length_a 8.86449396\n_cell_length_b 8.86449396\n_cell_length_c 8.86449396\n_cell_angle_alpha 97.2495202\n_cell_angle_beta 97.2495202\n_cell_angle_gamma 138.38451916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.75 0.25 0.4999999999999999 1.0000\n Be Be2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.223864 0.468664 0.03562699999999998 1.0000\n H H2 1.0 0.026135999999999854 0.5617619999999999 0.7447989999999997 1.0000\n H H3 1.0 0.43303700000000017 0.188238 0.964373 1.0000\n H H4 1.0 0.816963 0.281336 0.255201 1.0000\n H H5 1.0 0.531336 0.566963 0.755201 1.0000\n H H6 1.0 0.7186640000000003 0.973864 0.535627 1.0000\n H H7 1.0 0.8117620000000001 0.776136 0.244799 1.0000\n H H8 1.0 0.43823800000000007 0.18303699999999998 0.46437299999999987 1.0000\n H H9 1.0 0.356546 0.964703 0.334366 1.0000\n H H10 1.0 0.893454 0.7278209999999999 0.108157 1.0000\n H H11 1.0 0.6303370000000001 0.02217899999999998 0.665634 1.0000\n H H12 1.0 0.619663 0.785297 0.891843 1.0000\n H H13 1.0 0.03529699999999999 0.369663 0.39184299999999994 1.0000\n H H14 1.0 0.21470299999999987 0.10654599999999984 0.8343659999999997 1.0000\n H H15 1.0 0.9778210000000002 0.6434539999999997 0.6081569999999996 1.0000\n H H16 1.0 0.272179 0.380337 0.165634 1.0000\n N N1 1.0 0.12500000000000017 0.677863 0.052863 1.0000\n N N2 1.0 0.6250000000000002 0.0721369999999999 0.947137 1.0000\n N N3 1.0 0.322137 0.375 0.447137 1.0000\n N N4 1.0 0.9278630000000001 0.8749999999999999 0.5528629999999997 1.0000\n O O1 1.0 0.125 0.568747 0.943747 1.0000\n O O2 1.0 0.6250000000000003 0.181253 0.056253 1.0000\n O O3 1.0 0.43125299999999983 0.3749999999999998 0.5562529999999997 1.0000\n O O4 1.0 0.8187469999999999 0.8749999999999999 0.443747 1.0000\n O O5 1.0 0.1865040000000001 0.699282 0.19772299999999993 1.0000\n O O6 1.0 0.06349600000000004 0.761219 0.012778 1.0000\n O O7 1.0 0.501559 0.988781 0.802277 1.0000\n O O8 1.0 0.748441 0.05071799999999989 0.9872219999999999 1.0000\n O O9 1.0 0.300718 0.498441 0.48722199999999993 1.0000\n O O10 1.0 0.9492820000000001 0.936504 0.697723 1.0000\n O O11 1.0 0.011219000000000012 0.813496 0.512778 1.0000\n O O12 1.0 0.238781 0.251559 0.302277 1.0000\n O O13 1.0 0.32868699999999995 0.4666159999999999 0.084913 1.0000\n O O14 1.0 0.9213129999999997 0.5062259999999998 0.6379289999999996 1.0000\n O O15 1.0 0.381704 0.243774 0.915087 1.0000\n O O16 1.0 0.8682960000000001 0.283384 0.362071 1.0000\n O O17 1.0 0.5333839999999999 0.6182959999999998 0.862071 1.0000\n O O18 1.0 0.716616 0.07868699999999999 0.584912 1.0000\n O O19 1.0 0.756226 0.671313 0.137929 1.0000\n O O20 1.0 0.49377400000000005 0.131704 0.415088 1.0000\n Pr Pr1 1.0 0.8255917750000001 0.515625 0.5224667749999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48dc282a-9462-41c6-88aa-2115d25fa8fa", "mp_id": "mp-766284", "action_prompt": "Insert a Te atom in the line between atoms at indices 64 and 56, and the inserted atom must be 3.06 angstrom from atom at 64 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr16Ru12O48\n_chemical_formula_sum \"Sr16 Ru12 O48\"\n_cell_length_a 5.576479\n_cell_length_b 9.793504\n_cell_length_c 18.332635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.08492099999999997 0.748412 1.0000\n Sr Sr2 1.0 0.75 0.7492059999999999 0.493004 1.0000\n Sr Sr3 1.0 0.75 0.750794 0.993004 1.0000\n Sr Sr4 1.0 0.75 0.09858899999999998 0.13750900000000002 1.0000\n Sr Sr5 1.0 0.75 0.415079 0.248412 1.0000\n Sr Sr6 1.0 0.75 0.065282 0.365308 1.0000\n Sr Sr7 1.0 0.75 0.401411 0.637509 1.0000\n Sr Sr8 1.0 0.75 0.434718 0.865308 1.0000\n Sr Sr9 1.0 0.25 0.584921 0.7515880000000001 1.0000\n Sr Sr10 1.0 0.25 0.250794 0.506996 1.0000\n Sr Sr11 1.0 0.25 0.915079 0.251588 1.0000\n Sr Sr12 1.0 0.25 0.249206 0.006996 1.0000\n Sr Sr13 1.0 0.25 0.565282 0.134692 1.0000\n Sr Sr14 1.0 0.25 0.598589 0.36249100000000006 1.0000\n Sr Sr15 1.0 0.25 0.9347179999999998 0.634692 1.0000\n Sr Sr16 1.0 0.25 0.9014109999999999 0.862491 1.0000\n Ru Ru1 1.0 0.75 0.08502899999999998 0.562832 1.0000\n Ru Ru2 1.0 0.75 0.08283399999999999 0.937184 1.0000\n Ru Ru3 1.0 0.75 0.7493349999999998 0.692908 1.0000\n Ru Ru4 1.0 0.75 0.750665 0.192908 1.0000\n Ru Ru5 1.0 0.75 0.414971 0.062832 1.0000\n Ru Ru6 1.0 0.75 0.417166 0.437184 1.0000\n Ru Ru7 1.0 0.25 0.582834 0.562816 1.0000\n Ru Ru8 1.0 0.25 0.5850289999999999 0.937168 1.0000\n Ru Ru9 1.0 0.25 0.9171659999999998 0.062816 1.0000\n Ru Ru10 1.0 0.25 0.914971 0.43716800000000006 1.0000\n Ru Ru11 1.0 0.25 0.250665 0.307092 1.0000\n Ru Ru12 1.0 0.25 0.24933499999999997 0.807092 1.0000\n O O1 1.0 0.75 0.581601 0.741619 1.0000\n O O2 1.0 0.75 0.916173 0.624015 1.0000\n O O3 1.0 0.75 0.927618 0.878057 1.0000\n O O4 1.0 0.75 0.24853599999999998 0.502625 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.9918099999999997 0.158747 0.621922 1.0000\n O O8 1.0 0.9918099999999997 0.341253 0.121922 1.0000\n O O9 1.0 3.5e-05 0.8294 0.744063 1.0000\n O O10 1.0 3.5e-05 0.6706 0.244063 1.0000\n O O11 1.0 0.00819 0.8412529999999998 0.37807800000000014 1.0000\n O O12 1.0 0.00819 0.658747 0.8780780000000001 1.0000\n O O13 1.0 0.99843 0.168677 0.8784710000000001 1.0000\n O O14 1.0 0.99843 0.331323 0.378471 1.0000\n O O15 1.0 0.999965 0.3294 0.755937 1.0000\n O O16 1.0 0.999965 0.1706 0.255937 1.0000\n O O17 1.0 0.00157 0.831323 0.12152900000000001 1.0000\n O O18 1.0 0.00157 0.668677 0.621529 1.0000\n O O19 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.25 0.7485359999999998 0.997375 1.0000\n O O22 1.0 0.25 0.083827 0.375985 1.0000\n O O23 1.0 0.25 0.07238199999999999 0.121943 1.0000\n O O24 1.0 0.25 0.4183989999999999 0.258381 1.0000\n O O25 1.0 0.25 0.081601 0.758381 1.0000\n O O26 1.0 0.25 0.42761799999999994 0.621943 1.0000\n O O27 1.0 0.25 0.416173 0.875985 1.0000\n O O28 1.0 0.25 0.751464 0.49737500000000007 1.0000\n O O29 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O31 1.0 0.49843 0.668677 0.621529 1.0000\n O O32 1.0 0.49843 0.831323 0.12152900000000001 1.0000\n O O33 1.0 0.500035 0.3294 0.755937 1.0000\n O O34 1.0 0.500035 0.1706 0.255937 1.0000\n O O35 1.0 0.5015699999999998 0.168677 0.8784710000000001 1.0000\n O O36 1.0 0.5015699999999998 0.331323 0.378471 1.0000\n O O37 1.0 0.49181 0.658747 0.8780780000000001 1.0000\n O O38 1.0 0.49181 0.8412529999999998 0.37807800000000014 1.0000\n O O39 1.0 0.49996499999999994 0.8294 0.744063 1.0000\n O O40 1.0 0.49996499999999994 0.6706 0.244063 1.0000\n O O41 1.0 0.50819 0.158747 0.621922 1.0000\n O O42 1.0 0.50819 0.341253 0.121922 1.0000\n O O43 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O44 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O45 1.0 0.75 0.251464 0.0026250000000000006 1.0000\n O O46 1.0 0.75 0.572382 0.378057 1.0000\n O O47 1.0 0.75 0.583827 0.12401500000000001 1.0000\n O O48 1.0 0.75 0.9183989999999999 0.241619 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr16Ru12O48Te\n_chemical_formula_sum \"Sr16 Ru12 O48 Te1\"\n_cell_length_a 5.576479\n_cell_length_b 9.793504\n_cell_length_c 18.332635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.08492099999999997 0.748412 1.0000\n Sr Sr2 1.0 0.75 0.7492059999999999 0.493004 1.0000\n Sr Sr3 1.0 0.75 0.750794 0.993004 1.0000\n Sr Sr4 1.0 0.75 0.09858899999999998 0.13750900000000002 1.0000\n Sr Sr5 1.0 0.75 0.415079 0.248412 1.0000\n Sr Sr6 1.0 0.75 0.065282 0.365308 1.0000\n Sr Sr7 1.0 0.75 0.401411 0.637509 1.0000\n Sr Sr8 1.0 0.75 0.434718 0.865308 1.0000\n Sr Sr9 1.0 0.25 0.584921 0.7515880000000001 1.0000\n Sr Sr10 1.0 0.25 0.250794 0.506996 1.0000\n Sr Sr11 1.0 0.25 0.915079 0.251588 1.0000\n Sr Sr12 1.0 0.25 0.249206 0.006996 1.0000\n Sr Sr13 1.0 0.25 0.565282 0.134692 1.0000\n Sr Sr14 1.0 0.25 0.598589 0.36249100000000006 1.0000\n Sr Sr15 1.0 0.25 0.9347179999999998 0.634692 1.0000\n Sr Sr16 1.0 0.25 0.9014109999999999 0.862491 1.0000\n Ru Ru1 1.0 0.75 0.08502899999999998 0.562832 1.0000\n Ru Ru2 1.0 0.75 0.08283399999999999 0.937184 1.0000\n Ru Ru3 1.0 0.75 0.7493349999999998 0.692908 1.0000\n Ru Ru4 1.0 0.75 0.750665 0.192908 1.0000\n Ru Ru5 1.0 0.75 0.414971 0.062832 1.0000\n Ru Ru6 1.0 0.75 0.417166 0.437184 1.0000\n Ru Ru7 1.0 0.25 0.582834 0.562816 1.0000\n Ru Ru8 1.0 0.25 0.5850289999999999 0.937168 1.0000\n Ru Ru9 1.0 0.25 0.9171659999999998 0.062816 1.0000\n Ru Ru10 1.0 0.25 0.914971 0.43716800000000006 1.0000\n Ru Ru11 1.0 0.25 0.250665 0.307092 1.0000\n Ru Ru12 1.0 0.25 0.24933499999999997 0.807092 1.0000\n O O1 1.0 0.75 0.581601 0.741619 1.0000\n O O2 1.0 0.75 0.916173 0.624015 1.0000\n O O3 1.0 0.75 0.927618 0.878057 1.0000\n O O4 1.0 0.75 0.24853599999999998 0.502625 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.9918099999999997 0.158747 0.621922 1.0000\n O O8 1.0 0.9918099999999997 0.341253 0.121922 1.0000\n O O9 1.0 3.5e-05 0.8294 0.744063 1.0000\n O O10 1.0 3.5e-05 0.6706 0.244063 1.0000\n O O11 1.0 0.00819 0.8412529999999998 0.37807800000000014 1.0000\n O O12 1.0 0.00819 0.658747 0.8780780000000001 1.0000\n O O13 1.0 0.99843 0.168677 0.8784710000000001 1.0000\n O O14 1.0 0.99843 0.331323 0.378471 1.0000\n O O15 1.0 0.999965 0.3294 0.755937 1.0000\n O O16 1.0 0.999965 0.1706 0.255937 1.0000\n O O17 1.0 0.00157 0.831323 0.12152900000000001 1.0000\n O O18 1.0 0.00157 0.668677 0.621529 1.0000\n O O19 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.25 0.7485359999999998 0.997375 1.0000\n O O22 1.0 0.25 0.083827 0.375985 1.0000\n O O23 1.0 0.25 0.07238199999999999 0.121943 1.0000\n O O24 1.0 0.25 0.4183989999999999 0.258381 1.0000\n O O25 1.0 0.25 0.081601 0.758381 1.0000\n O O26 1.0 0.25 0.42761799999999994 0.621943 1.0000\n O O27 1.0 0.25 0.416173 0.875985 1.0000\n O O28 1.0 0.25 0.751464 0.49737500000000007 1.0000\n O O29 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O30 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O31 1.0 0.49843 0.668677 0.621529 1.0000\n O O32 1.0 0.49843 0.831323 0.12152900000000001 1.0000\n O O33 1.0 0.500035 0.3294 0.755937 1.0000\n O O34 1.0 0.500035 0.1706 0.255937 1.0000\n O O35 1.0 0.5015699999999998 0.168677 0.8784710000000001 1.0000\n O O36 1.0 0.5015699999999998 0.331323 0.378471 1.0000\n O O37 1.0 0.49181 0.658747 0.8780780000000001 1.0000\n O O38 1.0 0.49181 0.8412529999999998 0.37807800000000014 1.0000\n O O39 1.0 0.49996499999999994 0.8294 0.744063 1.0000\n O O40 1.0 0.49996499999999994 0.6706 0.244063 1.0000\n O O41 1.0 0.50819 0.158747 0.621922 1.0000\n O O42 1.0 0.50819 0.341253 0.121922 1.0000\n O O43 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O44 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O45 1.0 0.75 0.251464 0.0026250000000000006 1.0000\n O O46 1.0 0.75 0.572382 0.378057 1.0000\n O O47 1.0 0.75 0.583827 0.12401500000000001 1.0000\n O O48 1.0 0.75 0.9183989999999999 0.241619 1.0000\n Te Te1 1.0 0.49445537 0.445971719 0.755958806 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f0fad4c-d873-47d3-855d-a512b44bb50f", "mp_id": "mp-1245691", "action_prompt": "Insert a Si atom in the line between atoms at indices 20 and 46, and the inserted atom must be 1.10 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8Fe56N32\n_chemical_formula_sum \"V8 Fe56 N32\"\n_cell_length_a 9.80419857\n_cell_length_b 9.80419857\n_cell_length_c 9.80419857\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.49999999999999994 0.0 0.25 1.0000\n V V4 1.0 0.0 0.75 0.49999999999999994 1.0000\n V V5 1.0 0.25 0.49999999999999994 0.0 1.0000\n V V6 1.0 0.0 0.25 0.49999999999999994 1.0000\n V V7 1.0 0.75 0.49999999999999994 0.0 1.0000\n V V8 1.0 0.49999999999999994 0.0 0.75 1.0000\n Fe Fe1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe6 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.0 0.49999999999999994 0.25 1.0000\n Fe Fe8 1.0 0.49999999999999994 0.75 0.0 1.0000\n Fe Fe9 1.0 0.25 0.0 0.49999999999999994 1.0000\n Fe Fe10 1.0 0.49999999999999994 0.25 0.0 1.0000\n Fe Fe11 1.0 0.75 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.0 0.49999999999999994 0.75 1.0000\n Fe Fe13 1.0 0.29119618 0.70880382 0.29119618 1.0000\n Fe Fe14 1.0 0.70880382 0.29119618 0.29119618 1.0000\n Fe Fe15 1.0 0.29119618 0.29119618 0.70880382 1.0000\n Fe Fe16 1.0 0.70880382 0.70880382 0.70880382 1.0000\n Fe Fe17 1.0 0.79119618 0.79119618 0.20880382000000003 1.0000\n Fe Fe18 1.0 0.20880382000000003 0.79119618 0.79119618 1.0000\n Fe Fe19 1.0 0.79119618 0.20880382000000003 0.79119618 1.0000\n Fe Fe20 1.0 0.20880382000000003 0.20880382000000003 0.20880382000000003 1.0000\n Fe Fe21 1.0 0.49999999999999994 0.49999999999999994 0.24936964 1.0000\n Fe Fe22 1.0 0.49999999999999994 0.75063036 0.49999999999999994 1.0000\n Fe Fe23 1.0 0.24936964 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe24 1.0 0.49999999999999994 0.24936964 0.49999999999999994 1.0000\n Fe Fe25 1.0 0.75063036 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe26 1.0 0.49999999999999994 0.49999999999999994 0.75063036 1.0000\n Fe Fe27 1.0 0.0 0.74936964 0.0 1.0000\n Fe Fe28 1.0 0.0 0.0 0.25063036 1.0000\n Fe Fe29 1.0 0.74936964 0.0 0.0 1.0000\n Fe Fe30 1.0 0.0 0.0 0.74936964 1.0000\n Fe Fe31 1.0 0.25063036 0.0 0.0 1.0000\n Fe Fe32 1.0 0.0 0.25063036 0.0 1.0000\n Fe Fe33 1.0 0.55184332 0.74153141 0.24033335 1.0000\n Fe Fe34 1.0 0.25846859 0.75966665 0.55184332 1.0000\n Fe Fe35 1.0 0.24033335 0.44815668 0.25846859 1.0000\n Fe Fe36 1.0 0.44815668 0.25846859 0.24033335 1.0000\n Fe Fe37 1.0 0.74153141 0.24033335 0.55184332 1.0000\n Fe Fe38 1.0 0.75966665 0.55184332 0.25846859 1.0000\n Fe Fe39 1.0 0.55184332 0.25846859 0.75966665 1.0000\n Fe Fe40 1.0 0.25846859 0.24033335 0.44815668 1.0000\n Fe Fe41 1.0 0.24033335 0.55184332 0.74153141 1.0000\n Fe Fe42 1.0 0.44815668 0.74153141 0.75966665 1.0000\n Fe Fe43 1.0 0.74153141 0.75966665 0.44815668 1.0000\n Fe Fe44 1.0 0.75966665 0.44815668 0.74153141 1.0000\n Fe Fe45 1.0 0.051843320000000005 0.74033335 0.24153141000000003 1.0000\n Fe Fe46 1.0 0.75846859 0.051843320000000005 0.25966665 1.0000\n Fe Fe47 1.0 0.74033335 0.75846859 0.94815668 1.0000\n Fe Fe48 1.0 0.94815668 0.74033335 0.75846859 1.0000\n Fe Fe49 1.0 0.24153141000000003 0.051843320000000005 0.74033335 1.0000\n Fe Fe50 1.0 0.25966665 0.75846859 0.051843320000000005 1.0000\n Fe Fe51 1.0 0.051843320000000005 0.25966665 0.75846859 1.0000\n Fe Fe52 1.0 0.75846859 0.94815668 0.74033335 1.0000\n Fe Fe53 1.0 0.74033335 0.24153141000000003 0.051843320000000005 1.0000\n Fe Fe54 1.0 0.94815668 0.25966665 0.24153141000000003 1.0000\n Fe Fe55 1.0 0.24153141000000003 0.94815668 0.25966665 1.0000\n Fe Fe56 1.0 0.25966665 0.24153141000000003 0.94815668 1.0000\n N N1 1.0 0.39399482 0.60600518 0.39399482 1.0000\n N N2 1.0 0.60600518 0.39399482 0.39399482 1.0000\n N N3 1.0 0.39399482 0.39399482 0.60600518 1.0000\n N N4 1.0 0.60600518 0.60600518 0.60600518 1.0000\n N N5 1.0 0.89399482 0.89399482 0.10600518 1.0000\n N N6 1.0 0.10600518 0.89399482 0.89399482 1.0000\n N N7 1.0 0.89399482 0.10600518 0.89399482 1.0000\n N N8 1.0 0.10600518 0.10600518 0.10600518 1.0000\n N N9 1.0 0.39440515 0.83606848 0.17275964 1.0000\n N N10 1.0 0.16393152 0.8272403599999999 0.39440515 1.0000\n N N11 1.0 0.17275964 0.60559485 0.16393152 1.0000\n N N12 1.0 0.60559485 0.16393152 0.17275964 1.0000\n N N13 1.0 0.83606848 0.17275964 0.39440515 1.0000\n N N14 1.0 0.8272403599999999 0.39440515 0.16393152 1.0000\n N N15 1.0 0.39440515 0.16393152 0.8272403599999999 1.0000\n N N16 1.0 0.16393152 0.17275964 0.60559485 1.0000\n N N17 1.0 0.17275964 0.39440515 0.83606848 1.0000\n N N18 1.0 0.60559485 0.83606848 0.8272403599999999 1.0000\n N N19 1.0 0.83606848 0.8272403599999999 0.60559485 1.0000\n N N20 1.0 0.8272403599999999 0.60559485 0.83606848 1.0000\n N N21 1.0 0.8944051499999999 0.67275964 0.33606848 1.0000\n N N22 1.0 0.66393152 0.8944051499999999 0.32724036 1.0000\n N N23 1.0 0.67275964 0.66393152 0.10559485000000002 1.0000\n N N24 1.0 0.10559485000000002 0.67275964 0.66393152 1.0000\n N N25 1.0 0.33606848 0.8944051499999999 0.67275964 1.0000\n N N26 1.0 0.32724036 0.66393152 0.8944051499999999 1.0000\n N N27 1.0 0.8944051499999999 0.32724036 0.66393152 1.0000\n N N28 1.0 0.66393152 0.10559485000000002 0.67275964 1.0000\n N N29 1.0 0.67275964 0.33606848 0.8944051499999999 1.0000\n N N30 1.0 0.10559485000000002 0.32724036 0.33606848 1.0000\n N N31 1.0 0.33606848 0.10559485000000002 0.32724036 1.0000\n N N32 1.0 0.32724036 0.33606848 0.10559485000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8Fe56N32Si\n_chemical_formula_sum \"V8 Fe56 N32 Si1\"\n_cell_length_a 9.80419857\n_cell_length_b 9.80419857\n_cell_length_c 9.80419857\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.49999999999999994 0.0 0.25 1.0000\n V V4 1.0 0.0 0.75 0.49999999999999994 1.0000\n V V5 1.0 0.25 0.49999999999999994 0.0 1.0000\n V V6 1.0 0.0 0.25 0.49999999999999994 1.0000\n V V7 1.0 0.75 0.49999999999999994 0.0 1.0000\n V V8 1.0 0.49999999999999994 0.0 0.75 1.0000\n Fe Fe1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe6 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.0 0.49999999999999994 0.25 1.0000\n Fe Fe8 1.0 0.49999999999999994 0.75 0.0 1.0000\n Fe Fe9 1.0 0.25 0.0 0.49999999999999994 1.0000\n Fe Fe10 1.0 0.49999999999999994 0.25 0.0 1.0000\n Fe Fe11 1.0 0.75 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.0 0.49999999999999994 0.75 1.0000\n Fe Fe13 1.0 0.29119618 0.70880382 0.29119618 1.0000\n Fe Fe14 1.0 0.70880382 0.29119618 0.29119618 1.0000\n Fe Fe15 1.0 0.29119618 0.29119618 0.70880382 1.0000\n Fe Fe16 1.0 0.70880382 0.70880382 0.70880382 1.0000\n Fe Fe17 1.0 0.79119618 0.79119618 0.20880382000000003 1.0000\n Fe Fe18 1.0 0.20880382000000003 0.79119618 0.79119618 1.0000\n Fe Fe19 1.0 0.79119618 0.20880382000000003 0.79119618 1.0000\n Fe Fe20 1.0 0.20880382000000003 0.20880382000000003 0.20880382000000003 1.0000\n Fe Fe21 1.0 0.49999999999999994 0.49999999999999994 0.24936964 1.0000\n Fe Fe22 1.0 0.49999999999999994 0.75063036 0.49999999999999994 1.0000\n Fe Fe23 1.0 0.24936964 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe24 1.0 0.49999999999999994 0.24936964 0.49999999999999994 1.0000\n Fe Fe25 1.0 0.75063036 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe26 1.0 0.49999999999999994 0.49999999999999994 0.75063036 1.0000\n Fe Fe27 1.0 0.0 0.74936964 0.0 1.0000\n Fe Fe28 1.0 0.0 0.0 0.25063036 1.0000\n Fe Fe29 1.0 0.74936964 0.0 0.0 1.0000\n Fe Fe30 1.0 0.0 0.0 0.74936964 1.0000\n Fe Fe31 1.0 0.25063036 0.0 0.0 1.0000\n Fe Fe32 1.0 0.0 0.25063036 0.0 1.0000\n Fe Fe33 1.0 0.55184332 0.74153141 0.24033335 1.0000\n Fe Fe34 1.0 0.25846859 0.75966665 0.55184332 1.0000\n Fe Fe35 1.0 0.24033335 0.44815668 0.25846859 1.0000\n Fe Fe36 1.0 0.44815668 0.25846859 0.24033335 1.0000\n Fe Fe37 1.0 0.74153141 0.24033335 0.55184332 1.0000\n Fe Fe38 1.0 0.75966665 0.55184332 0.25846859 1.0000\n Fe Fe39 1.0 0.55184332 0.25846859 0.75966665 1.0000\n Fe Fe40 1.0 0.25846859 0.24033335 0.44815668 1.0000\n Fe Fe41 1.0 0.24033335 0.55184332 0.74153141 1.0000\n Fe Fe42 1.0 0.44815668 0.74153141 0.75966665 1.0000\n Fe Fe43 1.0 0.74153141 0.75966665 0.44815668 1.0000\n Fe Fe44 1.0 0.75966665 0.44815668 0.74153141 1.0000\n Fe Fe45 1.0 0.051843320000000005 0.74033335 0.24153141000000003 1.0000\n Fe Fe46 1.0 0.75846859 0.051843320000000005 0.25966665 1.0000\n Fe Fe47 1.0 0.74033335 0.75846859 0.94815668 1.0000\n Fe Fe48 1.0 0.94815668 0.74033335 0.75846859 1.0000\n Fe Fe49 1.0 0.24153141000000003 0.051843320000000005 0.74033335 1.0000\n Fe Fe50 1.0 0.25966665 0.75846859 0.051843320000000005 1.0000\n Fe Fe51 1.0 0.051843320000000005 0.25966665 0.75846859 1.0000\n Fe Fe52 1.0 0.75846859 0.94815668 0.74033335 1.0000\n Fe Fe53 1.0 0.74033335 0.24153141000000003 0.051843320000000005 1.0000\n Fe Fe54 1.0 0.94815668 0.25966665 0.24153141000000003 1.0000\n Fe Fe55 1.0 0.24153141000000003 0.94815668 0.25966665 1.0000\n Fe Fe56 1.0 0.25966665 0.24153141000000003 0.94815668 1.0000\n N N1 1.0 0.39399482 0.60600518 0.39399482 1.0000\n N N2 1.0 0.60600518 0.39399482 0.39399482 1.0000\n N N3 1.0 0.39399482 0.39399482 0.60600518 1.0000\n N N4 1.0 0.60600518 0.60600518 0.60600518 1.0000\n N N5 1.0 0.89399482 0.89399482 0.10600518 1.0000\n N N6 1.0 0.10600518 0.89399482 0.89399482 1.0000\n N N7 1.0 0.89399482 0.10600518 0.89399482 1.0000\n N N8 1.0 0.10600518 0.10600518 0.10600518 1.0000\n N N9 1.0 0.39440515 0.83606848 0.17275964 1.0000\n N N10 1.0 0.16393152 0.8272403599999999 0.39440515 1.0000\n N N11 1.0 0.17275964 0.60559485 0.16393152 1.0000\n N N12 1.0 0.60559485 0.16393152 0.17275964 1.0000\n N N13 1.0 0.83606848 0.17275964 0.39440515 1.0000\n N N14 1.0 0.8272403599999999 0.39440515 0.16393152 1.0000\n N N15 1.0 0.39440515 0.16393152 0.8272403599999999 1.0000\n N N16 1.0 0.16393152 0.17275964 0.60559485 1.0000\n N N17 1.0 0.17275964 0.39440515 0.83606848 1.0000\n N N18 1.0 0.60559485 0.83606848 0.8272403599999999 1.0000\n N N19 1.0 0.83606848 0.8272403599999999 0.60559485 1.0000\n N N20 1.0 0.8272403599999999 0.60559485 0.83606848 1.0000\n N N21 1.0 0.8944051499999999 0.67275964 0.33606848 1.0000\n N N22 1.0 0.66393152 0.8944051499999999 0.32724036 1.0000\n N N23 1.0 0.67275964 0.66393152 0.10559485000000002 1.0000\n N N24 1.0 0.10559485000000002 0.67275964 0.66393152 1.0000\n N N25 1.0 0.33606848 0.8944051499999999 0.67275964 1.0000\n N N26 1.0 0.32724036 0.66393152 0.8944051499999999 1.0000\n N N27 1.0 0.8944051499999999 0.32724036 0.66393152 1.0000\n N N28 1.0 0.66393152 0.10559485000000002 0.67275964 1.0000\n N N29 1.0 0.67275964 0.33606848 0.8944051499999999 1.0000\n N N30 1.0 0.10559485000000002 0.32724036 0.33606848 1.0000\n N N31 1.0 0.33606848 0.10559485000000002 0.32724036 1.0000\n N N32 1.0 0.32724036 0.33606848 0.10559485000000002 1.0000\n Si Si1 1.0 0.33289972240000004 0.6367501832 0.36615145520000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f50c81f6-b96a-4b4f-b38e-57074415b928", "mp_id": "mp-1073789", "action_prompt": "Insert a Ir atom in the line between atoms at indices 7 and 10, and the inserted atom must be 3.11 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6Si6\n_chemical_formula_sum \"Mg6 Si6\"\n_cell_length_a 6.13060281\n_cell_length_b 6.130602809999999\n_cell_length_c 11.06620499\n_cell_angle_alpha 75.41640984999998\n_cell_angle_beta 75.41640984999998\n_cell_angle_gamma 35.48475235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2992070000000004 0.299207 0.859009 1.0000\n Mg Mg2 1.0 0.8496560000000005 0.849656 0.41040799999999994 1.0000\n Mg Mg3 1.0 0.4265130000000002 0.426513 0.16606399999999996 1.0000\n Mg Mg4 1.0 0.7007929999999998 0.700793 0.140991 1.0000\n Mg Mg5 1.0 0.15034400000000003 0.15034399999999998 0.589592 1.0000\n Mg Mg6 1.0 0.5734870000000001 0.573487 0.8339359999999999 1.0000\n Si Si1 1.0 0.9105269999999999 0.9105270000000001 0.9739429999999998 1.0000\n Si Si2 1.0 0.18909600000000004 0.189096 0.338363 1.0000\n Si Si3 1.0 0.810904 0.810904 0.661637 1.0000\n Si Si4 1.0 0.4520719999999999 0.452072 0.614223 1.0000\n Si Si5 1.0 0.08947300000000004 0.08947300000000001 0.026056999999999993 1.0000\n Si Si6 1.0 0.547928 0.5479280000000002 0.385777 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6Si6Ir\n_chemical_formula_sum \"Mg6 Si6 Ir1\"\n_cell_length_a 6.13060281\n_cell_length_b 6.130602809999999\n_cell_length_c 11.06620499\n_cell_angle_alpha 75.41640984999998\n_cell_angle_beta 75.41640984999998\n_cell_angle_gamma 35.48475235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2992070000000004 0.299207 0.859009 1.0000\n Mg Mg2 1.0 0.8496560000000005 0.849656 0.41040799999999994 1.0000\n Mg Mg3 1.0 0.4265130000000002 0.426513 0.16606399999999996 1.0000\n Mg Mg4 1.0 0.7007929999999998 0.700793 0.140991 1.0000\n Mg Mg5 1.0 0.15034400000000003 0.15034399999999998 0.589592 1.0000\n Mg Mg6 1.0 0.5734870000000001 0.573487 0.8339359999999999 1.0000\n Si Si1 1.0 0.9105269999999999 0.9105270000000001 0.9739429999999998 1.0000\n Si Si2 1.0 0.18909600000000004 0.189096 0.338363 1.0000\n Si Si3 1.0 0.810904 0.810904 0.661637 1.0000\n Si Si4 1.0 0.4520719999999999 0.452072 0.614223 1.0000\n Si Si5 1.0 0.08947300000000004 0.08947300000000001 0.026056999999999993 1.0000\n Si Si6 1.0 0.547928 0.5479280000000002 0.385777 1.0000\n Ir Ir1 1.0 0.11009496100000003 0.11009496100000002 0.090704342 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a862804-6421-46b7-ab7c-f889c5d3122a", "mp_id": "mp-18561", "action_prompt": "Insert a Au atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.71 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga4As2Rh10\n_chemical_formula_sum \"Ga4 As2 Rh10\"\n_cell_length_a 4.01954392\n_cell_length_b 5.46160756\n_cell_length_c 10.19616715\n_cell_angle_alpha 89.98949256000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.38740413 0.34994879 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.61259587 0.65005121 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.11235177999999998 0.8497111500000001 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.8876482199999999 0.15028885 1.0000\n As As1 1.0 0.0 1.9851337917906068e-20 0.4999999999999999 1.0000\n As As2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.33255612 0.10330399 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.66744388 0.8966960099999999 1.0000\n Rh Rh3 1.0 0.4999999999999999 0.8322728899999999 0.39685854 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.16772711 0.60314146 1.0000\n Rh Rh5 1.0 0.0 0.86312375 0.72385022 1.0000\n Rh Rh6 1.0 0.0 0.13687625 0.27614978 1.0000\n Rh Rh7 1.0 0.0 0.36294761 0.77602637 1.0000\n Rh Rh8 1.0 0.0 0.63705239 0.22397363 1.0000\n Rh Rh9 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Rh Rh10 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga4As2Rh10Au\n_chemical_formula_sum \"Ga4 As2 Rh10 Au1\"\n_cell_length_a 4.01954392\n_cell_length_b 5.46160756\n_cell_length_c 10.19616715\n_cell_angle_alpha 89.98949256000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.38740413 0.34994879 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.61259587 0.65005121 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.11235177999999998 0.8497111500000001 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.8876482199999999 0.15028885 1.0000\n As As1 1.0 0.0 1.9851337917906068e-20 0.4999999999999999 1.0000\n As As2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.33255612 0.10330399 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.66744388 0.8966960099999999 1.0000\n Rh Rh3 1.0 0.4999999999999999 0.8322728899999999 0.39685854 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.16772711 0.60314146 1.0000\n Rh Rh5 1.0 0.0 0.86312375 0.72385022 1.0000\n Rh Rh6 1.0 0.0 0.13687625 0.27614978 1.0000\n Rh Rh7 1.0 0.0 0.36294761 0.77602637 1.0000\n Rh Rh8 1.0 0.0 0.63705239 0.22397363 1.0000\n Rh Rh9 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Rh Rh10 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999999 0.70002732396 0.54928052734 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18edccb4-225a-4228-88fe-67ba43b5b9a7", "mp_id": "mp-703276", "action_prompt": "Insert a In atom in the line between atoms at indices 44 and 75, and the inserted atom must be 6.53 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca5Al11TlSi13O48\n_chemical_formula_sum \"Ca5 Al11 Tl1 Si13 O48\"\n_cell_length_a 12.320894\n_cell_length_b 12.39592088\n_cell_length_c 12.54557697\n_cell_angle_alpha 89.49723168000001\n_cell_angle_beta 89.72696025\n_cell_angle_gamma 89.61567014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1994090000000001 0.80765 0.7791919999999999 1.0000\n Ca Ca2 1.0 0.805004 0.812923 0.7780529999999999 1.0000\n Ca Ca3 1.0 0.19147400000000006 0.201901 0.787801 1.0000\n Ca Ca4 1.0 0.8181480000000001 0.194222 0.8165019999999998 1.0000\n Ca Ca5 1.0 0.0032160000000000014 0.0034270000000000004 0.19296999999999997 1.0000\n Al Al1 1.0 0.0039019999999999997 0.8125319999999999 0.612047 1.0000\n Al Al2 1.0 0.185088 0.999293 0.6163569999999999 1.0000\n Al Al3 1.0 0.9936500000000001 0.18636599999999998 0.6197259999999999 1.0000\n Al Al4 1.0 0.81131 0.003308 0.615897 1.0000\n Al Al5 1.0 0.36356 0.996756 0.829395 1.0000\n Al Al6 1.0 0.0008850000000000032 0.6424129999999998 0.8338529999999997 1.0000\n Al Al7 1.0 0.003976 0.373986 0.821911 1.0000\n Al Al8 1.0 0.631782 0.993572 0.823428 1.0000\n Al Al9 1.0 0.18562500000000007 0.371168 0.005728999999999998 1.0000\n Al Al10 1.0 0.8126160000000001 0.375381 0.00417 1.0000\n Al Al11 1.0 0.630912 0.18075499999999994 0.9997229999999998 1.0000\n Tl Tl1 1.0 0.620157 0.38442099999999996 0.591893 1.0000\n Si Si1 1.0 0.37307 0.999073 0.179692 1.0000\n Si Si2 1.0 0.00011600000000000263 0.627867 0.179175 1.0000\n Si Si3 1.0 0.9965490000000002 0.374915 0.18252299999999996 1.0000\n Si Si4 1.0 0.6261490000000001 0.999759 0.180763 1.0000\n Si Si5 1.0 0.0014210000000000002 0.8158529999999999 0.353977 1.0000\n Si Si6 1.0 0.997954 0.18371 0.35467899999999997 1.0000\n Si Si7 1.0 0.18421500000000007 0.002517000000000001 0.3560419999999999 1.0000\n Si Si8 1.0 0.816435 0.0005320000000000007 0.3526639999999999 1.0000\n Si Si9 1.0 0.37053700000000006 0.8118839999999999 0.008804 1.0000\n Si Si10 1.0 0.628382 0.8133709999999997 0.009136 1.0000\n Si Si11 1.0 0.18711200000000006 0.63359 0.006550999999999999 1.0000\n Si Si12 1.0 0.8155030000000003 0.638578 0.007466 1.0000\n Si Si13 1.0 0.363479 0.178982 0.00286 1.0000\n O O1 1.0 0.4994910000000002 0.7817849999999998 0.9986079999999999 1.0000\n O O2 1.0 0.214538 0.509159 0.9931349999999998 1.0000\n O O3 1.0 0.700616 0.704558 0.023948 1.0000\n O O4 1.0 0.3034700000000001 0.292677 0.010156999999999998 1.0000\n O O5 1.0 0.49142100000000005 0.188546 0.9884329999999998 1.0000\n O O6 1.0 0.6955260000000001 0.302143 0.989176 1.0000\n O O7 1.0 0.3512710000000001 0.888729 0.113017 1.0000\n O O8 1.0 0.644714 0.887411 0.11496299999999998 1.0000\n O O9 1.0 0.10910400000000002 0.6574709999999998 0.111037 1.0000\n O O10 1.0 0.10636100000000001 0.34642899999999993 0.11928599999999999 1.0000\n O O11 1.0 0.8919780000000003 0.662258 0.11281599999999997 1.0000\n O O12 1.0 0.885993 0.349133 0.121619 1.0000\n O O13 1.0 0.662318 0.103921 0.115192 1.0000\n O O14 1.0 0.33547800000000005 0.10352 0.11056499999999997 1.0000\n O O15 1.0 0.998069 0.503476 0.22205899999999995 1.0000\n O O16 1.0 0.4982810000000001 0.002658 0.221788 1.0000\n O O17 1.0 0.002944000000000001 0.7110369999999999 0.280319 1.0000\n O O18 1.0 0.7056050000000001 0.990555 0.286337 1.0000\n O O19 1.0 0.9963730000000001 0.297208 0.29289399999999993 1.0000\n O O20 1.0 0.291691 0.994819 0.283407 1.0000\n O O21 1.0 0.10461 0.8988659999999999 0.315814 1.0000\n O O22 1.0 0.899144 0.8981459999999999 0.31050399999999995 1.0000\n O O23 1.0 0.10385800000000003 0.10516700000000001 0.309787 1.0000\n O O24 1.0 0.8969230000000001 0.10261199999999998 0.304939 1.0000\n O O25 1.0 0.210487 0.010561 0.478441 1.0000\n O O26 1.0 0.998093 0.7833829999999998 0.4754009999999999 1.0000\n O O27 1.0 0.7938480000000002 0.009066000000000001 0.476167 1.0000\n O O28 1.0 0.9935600000000001 0.19411 0.47928499999999985 1.0000\n O O29 1.0 0.128093 0.872574 0.633264 1.0000\n O O30 1.0 0.8910920000000003 0.890076 0.64159 1.0000\n O O31 1.0 0.11072800000000001 0.112625 0.655804 1.0000\n O O32 1.0 0.8673120000000002 0.127137 0.6560809999999999 1.0000\n O O33 1.0 0.7109300000000001 0.969334 0.7095629999999998 1.0000\n O O34 1.0 4.5000000000000125e-05 0.724518 0.721083 1.0000\n O O35 1.0 0.0041930000000000005 0.294595 0.705523 1.0000\n O O36 1.0 0.279422 0.986272 0.719379 1.0000\n O O37 1.0 0.0012650000000000033 0.510287 0.8068669999999999 1.0000\n O O38 1.0 0.496776 0.9995639999999998 0.8009249999999998 1.0000\n O O39 1.0 0.67174 0.87308 0.8998799999999998 1.0000\n O O40 1.0 0.12193700000000002 0.325349 0.8883509999999999 1.0000\n O O41 1.0 0.890522 0.328683 0.8942439999999997 1.0000\n O O42 1.0 0.684586 0.10567399999999999 0.8892389999999999 1.0000\n O O43 1.0 0.32567 0.87355 0.9007999999999998 1.0000\n O O44 1.0 0.124055 0.6875869999999998 0.9013389999999998 1.0000\n O O45 1.0 0.8796940000000003 0.6928709999999999 0.9028 1.0000\n O O46 1.0 0.310694 0.11211799999999998 0.899095 1.0000\n O O47 1.0 0.299865 0.702536 0.022827999999999994 1.0000\n O O48 1.0 0.790781 0.514659 0.9920709999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca5Al11TlSi13O48In\n_chemical_formula_sum \"Ca5 Al11 Tl1 Si13 O48 In1\"\n_cell_length_a 12.320894\n_cell_length_b 12.39592088\n_cell_length_c 12.54557697\n_cell_angle_alpha 89.49723168000001\n_cell_angle_beta 89.72696025\n_cell_angle_gamma 89.61567014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1994090000000001 0.80765 0.7791919999999999 1.0000\n Ca Ca2 1.0 0.805004 0.812923 0.7780529999999999 1.0000\n Ca Ca3 1.0 0.19147400000000006 0.201901 0.787801 1.0000\n Ca Ca4 1.0 0.8181480000000001 0.194222 0.8165019999999998 1.0000\n Ca Ca5 1.0 0.0032160000000000014 0.0034270000000000004 0.19296999999999997 1.0000\n Al Al1 1.0 0.0039019999999999997 0.8125319999999999 0.612047 1.0000\n Al Al2 1.0 0.185088 0.999293 0.6163569999999999 1.0000\n Al Al3 1.0 0.9936500000000001 0.18636599999999998 0.6197259999999999 1.0000\n Al Al4 1.0 0.81131 0.003308 0.615897 1.0000\n Al Al5 1.0 0.36356 0.996756 0.829395 1.0000\n Al Al6 1.0 0.0008850000000000032 0.6424129999999998 0.8338529999999997 1.0000\n Al Al7 1.0 0.003976 0.373986 0.821911 1.0000\n Al Al8 1.0 0.631782 0.993572 0.823428 1.0000\n Al Al9 1.0 0.18562500000000007 0.371168 0.005728999999999998 1.0000\n Al Al10 1.0 0.8126160000000001 0.375381 0.00417 1.0000\n Al Al11 1.0 0.630912 0.18075499999999994 0.9997229999999998 1.0000\n Tl Tl1 1.0 0.620157 0.38442099999999996 0.591893 1.0000\n Si Si1 1.0 0.37307 0.999073 0.179692 1.0000\n Si Si2 1.0 0.00011600000000000263 0.627867 0.179175 1.0000\n Si Si3 1.0 0.9965490000000002 0.374915 0.18252299999999996 1.0000\n Si Si4 1.0 0.6261490000000001 0.999759 0.180763 1.0000\n Si Si5 1.0 0.0014210000000000002 0.8158529999999999 0.353977 1.0000\n Si Si6 1.0 0.997954 0.18371 0.35467899999999997 1.0000\n Si Si7 1.0 0.18421500000000007 0.002517000000000001 0.3560419999999999 1.0000\n Si Si8 1.0 0.816435 0.0005320000000000007 0.3526639999999999 1.0000\n Si Si9 1.0 0.37053700000000006 0.8118839999999999 0.008804 1.0000\n Si Si10 1.0 0.628382 0.8133709999999997 0.009136 1.0000\n Si Si11 1.0 0.18711200000000006 0.63359 0.006550999999999999 1.0000\n Si Si12 1.0 0.8155030000000003 0.638578 0.007466 1.0000\n Si Si13 1.0 0.363479 0.178982 0.00286 1.0000\n O O1 1.0 0.4994910000000002 0.7817849999999998 0.9986079999999999 1.0000\n O O2 1.0 0.214538 0.509159 0.9931349999999998 1.0000\n O O3 1.0 0.700616 0.704558 0.023948 1.0000\n O O4 1.0 0.3034700000000001 0.292677 0.010156999999999998 1.0000\n O O5 1.0 0.49142100000000005 0.188546 0.9884329999999998 1.0000\n O O6 1.0 0.6955260000000001 0.302143 0.989176 1.0000\n O O7 1.0 0.3512710000000001 0.888729 0.113017 1.0000\n O O8 1.0 0.644714 0.887411 0.11496299999999998 1.0000\n O O9 1.0 0.10910400000000002 0.6574709999999998 0.111037 1.0000\n O O10 1.0 0.10636100000000001 0.34642899999999993 0.11928599999999999 1.0000\n O O11 1.0 0.8919780000000003 0.662258 0.11281599999999997 1.0000\n O O12 1.0 0.885993 0.349133 0.121619 1.0000\n O O13 1.0 0.662318 0.103921 0.115192 1.0000\n O O14 1.0 0.33547800000000005 0.10352 0.11056499999999997 1.0000\n O O15 1.0 0.998069 0.503476 0.22205899999999995 1.0000\n O O16 1.0 0.4982810000000001 0.002658 0.221788 1.0000\n O O17 1.0 0.002944000000000001 0.7110369999999999 0.280319 1.0000\n O O18 1.0 0.7056050000000001 0.990555 0.286337 1.0000\n O O19 1.0 0.9963730000000001 0.297208 0.29289399999999993 1.0000\n O O20 1.0 0.291691 0.994819 0.283407 1.0000\n O O21 1.0 0.10461 0.8988659999999999 0.315814 1.0000\n O O22 1.0 0.899144 0.8981459999999999 0.31050399999999995 1.0000\n O O23 1.0 0.10385800000000003 0.10516700000000001 0.309787 1.0000\n O O24 1.0 0.8969230000000001 0.10261199999999998 0.304939 1.0000\n O O25 1.0 0.210487 0.010561 0.478441 1.0000\n O O26 1.0 0.998093 0.7833829999999998 0.4754009999999999 1.0000\n O O27 1.0 0.7938480000000002 0.009066000000000001 0.476167 1.0000\n O O28 1.0 0.9935600000000001 0.19411 0.47928499999999985 1.0000\n O O29 1.0 0.128093 0.872574 0.633264 1.0000\n O O30 1.0 0.8910920000000003 0.890076 0.64159 1.0000\n O O31 1.0 0.11072800000000001 0.112625 0.655804 1.0000\n O O32 1.0 0.8673120000000002 0.127137 0.6560809999999999 1.0000\n O O33 1.0 0.7109300000000001 0.969334 0.7095629999999998 1.0000\n O O34 1.0 4.5000000000000125e-05 0.724518 0.721083 1.0000\n O O35 1.0 0.0041930000000000005 0.294595 0.705523 1.0000\n O O36 1.0 0.279422 0.986272 0.719379 1.0000\n O O37 1.0 0.0012650000000000033 0.510287 0.8068669999999999 1.0000\n O O38 1.0 0.496776 0.9995639999999998 0.8009249999999998 1.0000\n O O39 1.0 0.67174 0.87308 0.8998799999999998 1.0000\n O O40 1.0 0.12193700000000002 0.325349 0.8883509999999999 1.0000\n O O41 1.0 0.890522 0.328683 0.8942439999999997 1.0000\n O O42 1.0 0.684586 0.10567399999999999 0.8892389999999999 1.0000\n O O43 1.0 0.32567 0.87355 0.9007999999999998 1.0000\n O O44 1.0 0.124055 0.6875869999999998 0.9013389999999998 1.0000\n O O45 1.0 0.8796940000000003 0.6928709999999999 0.9028 1.0000\n O O46 1.0 0.310694 0.11211799999999998 0.899095 1.0000\n O O47 1.0 0.299865 0.702536 0.022827999999999994 1.0000\n O O48 1.0 0.790781 0.514659 0.9920709999999999 1.0000\n In In1 1.0 0.6502572500000001 0.305448852 0.5646392159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59ecd7fd-1078-46a3-9b64-4c11b5807311", "mp_id": "mp-756652", "action_prompt": "Insert a Eu atom in the line between atoms at indices 10 and 0, and the inserted atom must be 4.05 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4P4O16\n_chemical_formula_sum \"Co4 P4 O16\"\n_cell_length_a 5.737084\n_cell_length_b 6.430618590000001\n_cell_length_c 9.25838764\n_cell_angle_alpha 73.74975102000002\n_cell_angle_beta 79.01976126\n_cell_angle_gamma 79.62203687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.3281970000000001 0.8986849999999995 0.805262 1.0000\n Co Co2 1.0 0.7899309999999998 0.174133 0.562041 1.0000\n Co Co3 1.0 0.21006900000000003 0.8258669999999997 0.437959 1.0000\n Co Co4 1.0 0.6718029999999999 0.10131499999999996 0.194738 1.0000\n P P1 1.0 0.8164159999999998 0.8758159999999998 0.894411 1.0000\n P P2 1.0 0.6683499999999998 0.7229309999999998 0.513358 1.0000\n P P3 1.0 0.33165 0.27706899999999995 0.486642 1.0000\n P P4 1.0 0.183584 0.124184 0.105589 1.0000\n O O1 1.0 0.629453 0.755828 0.86219 1.0000\n O O2 1.0 0.07070500000000005 0.7382299999999998 0.879969 1.0000\n O O3 1.0 0.2496209999999999 0.07454800000000002 0.9514870000000001 1.0000\n O O4 1.0 0.8429609999999998 0.09081199999999999 0.762023 1.0000\n O O5 1.0 0.858443 0.85123 0.539901 1.0000\n O O6 1.0 0.4172449999999998 0.7680629999999999 0.610567 1.0000\n O O7 1.0 0.7612699999999998 0.483759 0.543647 1.0000\n O O8 1.0 0.393509 0.17701299999999995 0.651767 1.0000\n O O9 1.0 0.606491 0.822987 0.348233 1.0000\n O O10 1.0 0.23873000000000003 0.5162409999999998 0.45635299999999995 1.0000\n O O11 1.0 0.5827549999999998 0.231937 0.389433 1.0000\n O O12 1.0 0.141557 0.14876999999999999 0.460099 1.0000\n O O13 1.0 0.15703900000000007 0.909188 0.23797699999999997 1.0000\n O O14 1.0 0.7503789999999998 0.9254519999999997 0.048513 1.0000\n O O15 1.0 0.929295 0.26177 0.12003100000000001 1.0000\n O O16 1.0 0.3705469999999999 0.24417199999999992 0.13781 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4P4O16Eu\n_chemical_formula_sum \"Co4 P4 O16 Eu1\"\n_cell_length_a 5.737084\n_cell_length_b 6.430618590000001\n_cell_length_c 9.25838764\n_cell_angle_alpha 73.74975102000002\n_cell_angle_beta 79.01976126\n_cell_angle_gamma 79.62203687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.3281970000000001 0.8986849999999995 0.805262 1.0000\n Co Co2 1.0 0.7899309999999998 0.174133 0.562041 1.0000\n Co Co3 1.0 0.21006900000000003 0.8258669999999997 0.437959 1.0000\n Co Co4 1.0 0.6718029999999999 0.10131499999999996 0.194738 1.0000\n P P1 1.0 0.8164159999999998 0.8758159999999998 0.894411 1.0000\n P P2 1.0 0.6683499999999998 0.7229309999999998 0.513358 1.0000\n P P3 1.0 0.33165 0.27706899999999995 0.486642 1.0000\n P P4 1.0 0.183584 0.124184 0.105589 1.0000\n O O1 1.0 0.629453 0.755828 0.86219 1.0000\n O O2 1.0 0.07070500000000005 0.7382299999999998 0.879969 1.0000\n O O3 1.0 0.2496209999999999 0.07454800000000002 0.9514870000000001 1.0000\n O O4 1.0 0.8429609999999998 0.09081199999999999 0.762023 1.0000\n O O5 1.0 0.858443 0.85123 0.539901 1.0000\n O O6 1.0 0.4172449999999998 0.7680629999999999 0.610567 1.0000\n O O7 1.0 0.7612699999999998 0.483759 0.543647 1.0000\n O O8 1.0 0.393509 0.17701299999999995 0.651767 1.0000\n O O9 1.0 0.606491 0.822987 0.348233 1.0000\n O O10 1.0 0.23873000000000003 0.5162409999999998 0.45635299999999995 1.0000\n O O11 1.0 0.5827549999999998 0.231937 0.389433 1.0000\n O O12 1.0 0.141557 0.14876999999999999 0.460099 1.0000\n O O13 1.0 0.15703900000000007 0.909188 0.23797699999999997 1.0000\n O O14 1.0 0.7503789999999998 0.9254519999999997 0.048513 1.0000\n O O15 1.0 0.929295 0.26177 0.12003100000000001 1.0000\n O O16 1.0 0.3705469999999999 0.24417199999999992 0.13781 1.0000\n Eu Eu1 1.0 0.31114600800000014 0.7198472709999996 0.836992825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e9f57eb-fe4c-4640-bcb5-c91e66d3d3bb", "mp_id": "mp-758643", "action_prompt": "Insert a Ru atom in the line between atoms at indices 11 and 1, and the inserted atom must be 7.57 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4C8O24\n_chemical_formula_sum \"V4 C8 O24\"\n_cell_length_a 7.134126\n_cell_length_b 7.605943\n_cell_length_c 9.237958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.736668 0.144524 0.370591 1.0000\n V V2 1.0 0.23666799999999993 0.355476 0.870591 1.0000\n V V3 1.0 0.7633319999999999 0.644524 0.370591 1.0000\n V V4 1.0 0.263332 0.855476 0.870591 1.0000\n C C1 1.0 0.075015 0.219468 0.5948669999999999 1.0000\n C C2 1.0 0.9213249999999996 0.246371 0.098824 1.0000\n C C3 1.0 0.421325 0.253629 0.598824 1.0000\n C C4 1.0 0.5750149999999997 0.280532 0.094867 1.0000\n C C5 1.0 0.424985 0.719468 0.5948669999999999 1.0000\n C C6 1.0 0.5786749999999997 0.7463710000000002 0.098824 1.0000\n C C7 1.0 0.07867499999999995 0.753629 0.598824 1.0000\n C C8 1.0 0.9249849999999996 0.780532 0.094867 1.0000\n O O1 1.0 0.2868669999999998 0.074433 0.8683169999999999 1.0000\n O O2 1.0 0.9523239999999996 0.154279 0.516206 1.0000\n O O3 1.0 0.9258019999999997 0.155138 0.213239 1.0000\n O O4 1.0 0.549549 0.205589 0.215827 1.0000\n O O5 1.0 0.565371 0.207272 0.532927 1.0000\n O O6 1.0 0.25557999999999986 0.196222 0.536629 1.0000\n O O7 1.0 0.75558 0.303778 0.036629 1.0000\n O O8 1.0 0.06537099999999998 0.29272800000000004 0.032927 1.0000\n O O9 1.0 0.049549 0.294411 0.715827 1.0000\n O O10 1.0 0.425802 0.344862 0.713239 1.0000\n O O11 1.0 0.452324 0.345721 0.016206 1.0000\n O O12 1.0 0.786867 0.42556700000000014 0.368317 1.0000\n O O13 1.0 0.2131329999999999 0.5744330000000003 0.8683169999999999 1.0000\n O O14 1.0 0.5476759999999998 0.654279 0.516206 1.0000\n O O15 1.0 0.5741979999999997 0.655138 0.213239 1.0000\n O O16 1.0 0.950451 0.705589 0.215827 1.0000\n O O17 1.0 0.9346289999999997 0.7072720000000003 0.532927 1.0000\n O O18 1.0 0.24441999999999992 0.696222 0.536629 1.0000\n O O19 1.0 0.7444199999999999 0.803778 0.036629 1.0000\n O O20 1.0 0.4346289999999998 0.792728 0.032927 1.0000\n O O21 1.0 0.45045099999999993 0.794411 0.715827 1.0000\n O O22 1.0 0.074198 0.8448620000000001 0.713239 1.0000\n O O23 1.0 0.04767599999999998 0.845721 0.016206 1.0000\n O O24 1.0 0.7131329999999999 0.925567 0.368317 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4C8O24Ru\n_chemical_formula_sum \"V4 C8 O24 Ru1\"\n_cell_length_a 7.134126\n_cell_length_b 7.605943\n_cell_length_c 9.237958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.736668 0.144524 0.370591 1.0000\n V V2 1.0 0.23666799999999993 0.355476 0.870591 1.0000\n V V3 1.0 0.7633319999999999 0.644524 0.370591 1.0000\n V V4 1.0 0.263332 0.855476 0.870591 1.0000\n C C1 1.0 0.075015 0.219468 0.5948669999999999 1.0000\n C C2 1.0 0.9213249999999996 0.246371 0.098824 1.0000\n C C3 1.0 0.421325 0.253629 0.598824 1.0000\n C C4 1.0 0.5750149999999997 0.280532 0.094867 1.0000\n C C5 1.0 0.424985 0.719468 0.5948669999999999 1.0000\n C C6 1.0 0.5786749999999997 0.7463710000000002 0.098824 1.0000\n C C7 1.0 0.07867499999999995 0.753629 0.598824 1.0000\n C C8 1.0 0.9249849999999996 0.780532 0.094867 1.0000\n O O1 1.0 0.2868669999999998 0.074433 0.8683169999999999 1.0000\n O O2 1.0 0.9523239999999996 0.154279 0.516206 1.0000\n O O3 1.0 0.9258019999999997 0.155138 0.213239 1.0000\n O O4 1.0 0.549549 0.205589 0.215827 1.0000\n O O5 1.0 0.565371 0.207272 0.532927 1.0000\n O O6 1.0 0.25557999999999986 0.196222 0.536629 1.0000\n O O7 1.0 0.75558 0.303778 0.036629 1.0000\n O O8 1.0 0.06537099999999998 0.29272800000000004 0.032927 1.0000\n O O9 1.0 0.049549 0.294411 0.715827 1.0000\n O O10 1.0 0.425802 0.344862 0.713239 1.0000\n O O11 1.0 0.452324 0.345721 0.016206 1.0000\n O O12 1.0 0.786867 0.42556700000000014 0.368317 1.0000\n O O13 1.0 0.2131329999999999 0.5744330000000003 0.8683169999999999 1.0000\n O O14 1.0 0.5476759999999998 0.654279 0.516206 1.0000\n O O15 1.0 0.5741979999999997 0.655138 0.213239 1.0000\n O O16 1.0 0.950451 0.705589 0.215827 1.0000\n O O17 1.0 0.9346289999999997 0.7072720000000003 0.532927 1.0000\n O O18 1.0 0.24441999999999992 0.696222 0.536629 1.0000\n O O19 1.0 0.7444199999999999 0.803778 0.036629 1.0000\n O O20 1.0 0.4346289999999998 0.792728 0.032927 1.0000\n O O21 1.0 0.45045099999999993 0.794411 0.715827 1.0000\n O O22 1.0 0.074198 0.8448620000000001 0.713239 1.0000\n O O23 1.0 0.04767599999999998 0.845721 0.016206 1.0000\n O O24 1.0 0.7131329999999999 0.925567 0.368317 1.0000\n Ru Ru1 1.0 0.3626300109999999 0.43326124800000004 0.7286335079999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35f48371-63b7-43b2-8eb9-20d72e83331a", "mp_id": "mp-1521558", "action_prompt": "Insert a Lv atom in the line between atoms at indices 7 and 9, and the inserted atom must be 0.39 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaCeHfO6\n_chemical_formula_sum \"Ba1 Ca1 Ce1 Hf1 O6\"\n_cell_length_a 6.07907498\n_cell_length_b 6.07907498\n_cell_length_c 6.07907498\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.74141012 0.25858987999999994 0.25858988 1.0000\n O O2 1.0 0.25858988000000005 0.74141012 0.74141012 1.0000\n O O3 1.0 0.7414101200000001 0.2585898799999999 0.74141012 1.0000\n O O4 1.0 0.25858988000000016 0.7414101199999997 0.25858988 1.0000\n O O5 1.0 0.74141012 0.7414101199999997 0.25858988 1.0000\n O O6 1.0 0.25858988000000016 0.2585898799999999 0.74141012 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaCeHfO6Lv\n_chemical_formula_sum \"Ba1 Ca1 Ce1 Hf1 O6 Lv1\"\n_cell_length_a 6.07907498\n_cell_length_b 6.07907498\n_cell_length_c 6.07907498\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.74141012 0.25858987999999994 0.25858988 1.0000\n O O2 1.0 0.25858988000000005 0.74141012 0.74141012 1.0000\n O O3 1.0 0.7414101200000001 0.2585898799999999 0.74141012 1.0000\n O O4 1.0 0.25858988000000016 0.7414101199999997 0.25858988 1.0000\n O O5 1.0 0.74141012 0.7414101199999997 0.25858988 1.0000\n O O6 1.0 0.25858988000000016 0.2585898799999999 0.74141012 1.0000\n Lv Lv1 1.0 0.25858988000000016 0.6776778483199998 0.32232215168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3334a2ee-7fee-4513-b918-8a576be78c4c", "mp_id": "mp-772524", "action_prompt": "Insert a Pt atom in the line between atoms at indices 20 and 22, and the inserted atom must be 1.51 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti4P6O24\n_chemical_formula_sum \"Li2 Ti4 P6 O24\"\n_cell_length_a 8.330953\n_cell_length_b 8.38168201\n_cell_length_c 8.999558419999998\n_cell_angle_alpha 90.22714122\n_cell_angle_beta 117.54130975000001\n_cell_angle_gamma 119.47897137000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.196394 0.720985 0.4197659999999999 1.0000\n Li Li2 1.0 0.031766999999999976 0.767354 0.081411 1.0000\n Ti Ti1 1.0 0.690442 0.339476 0.054403 1.0000\n Ti Ti2 1.0 0.2874699999999999 0.15328399999999998 0.4296679999999999 1.0000\n Ti Ti3 1.0 0.2993109999999998 0.6459009999999997 0.940047 1.0000\n Ti Ti4 1.0 0.7221019999999997 0.8602169999999996 0.5732219999999997 1.0000\n P P1 1.0 0.49614700000000006 0.028836999999999967 0.24945799999999993 1.0000\n P P2 1.0 0.78378 0.5304929999999997 0.749213 1.0000\n P P3 1.0 0.21432099999999998 0.24756299999999992 0.750497 1.0000\n P P4 1.0 0.781347 0.7457770000000001 0.245519 1.0000\n P P5 1.0 0.2181459999999998 0.4716639999999998 0.2466299999999999 1.0000\n P P6 1.0 0.5106639999999998 0.9726109999999997 0.756193 1.0000\n O O1 1.0 0.630555 0.0018369999999999689 0.42017499999999985 1.0000\n O O2 1.0 0.375872 0.10751599999999999 0.2783 1.0000\n O O3 1.0 0.992296 0.10110799999999999 0.723102 1.0000\n O O4 1.0 0.580611 0.36473999999999984 0.581319 1.0000\n O O5 1.0 0.263897 0.488116 0.09898499999999996 1.0000\n O O6 1.0 0.649285 0.17141499999999998 0.1939329999999999 1.0000\n O O7 1.0 0.3856859999999997 0.2242129999999998 0.9006099999999997 1.0000\n O O8 1.0 0.985492 0.526619 0.799529 1.0000\n O O9 1.0 0.2046559999999999 0.20657999999999993 0.578247 1.0000\n O O10 1.0 0.8275939999999997 0.7232919999999997 0.7162329999999997 1.0000\n O O11 1.0 0.6807309999999999 0.16939299999999988 0.8985799999999999 1.0000\n O O12 1.0 0.27563699999999985 0.4547639999999998 0.7983939999999998 1.0000\n O O13 1.0 0.7178469999999998 0.5363119999999998 0.19601599999999997 1.0000\n O O14 1.0 0.30997399999999997 0.8345859999999997 0.100888 1.0000\n O O15 1.0 0.16532999999999998 0.27494599999999997 0.27854 1.0000\n O O16 1.0 0.800197 0.791808 0.419904 1.0000\n O O17 1.0 0.026400000000000017 0.49525 0.202993 1.0000\n O O18 1.0 0.618193 0.777025 0.09769999999999995 1.0000\n O O19 1.0 0.357273 0.826466 0.810406 1.0000\n O O20 1.0 0.7511299999999995 0.5243519999999998 0.9060599999999996 1.0000\n O O21 1.0 0.409154 0.63472 0.42034499999999986 1.0000\n O O22 1.0 0.011647999999999999 0.874454 0.269531 1.0000\n O O23 1.0 0.6264809999999995 0.8924019999999996 0.7248029999999996 1.0000\n O O24 1.0 0.360772 0.983022 0.576579 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti4P6O24Pt\n_chemical_formula_sum \"Li2 Ti4 P6 O24 Pt1\"\n_cell_length_a 8.330953\n_cell_length_b 8.38168201\n_cell_length_c 8.999558419999998\n_cell_angle_alpha 90.22714122\n_cell_angle_beta 117.54130975000001\n_cell_angle_gamma 119.47897137000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.196394 0.720985 0.4197659999999999 1.0000\n Li Li2 1.0 0.031766999999999976 0.767354 0.081411 1.0000\n Ti Ti1 1.0 0.690442 0.339476 0.054403 1.0000\n Ti Ti2 1.0 0.2874699999999999 0.15328399999999998 0.4296679999999999 1.0000\n Ti Ti3 1.0 0.2993109999999998 0.6459009999999997 0.940047 1.0000\n Ti Ti4 1.0 0.7221019999999997 0.8602169999999996 0.5732219999999997 1.0000\n P P1 1.0 0.49614700000000006 0.028836999999999967 0.24945799999999993 1.0000\n P P2 1.0 0.78378 0.5304929999999997 0.749213 1.0000\n P P3 1.0 0.21432099999999998 0.24756299999999992 0.750497 1.0000\n P P4 1.0 0.781347 0.7457770000000001 0.245519 1.0000\n P P5 1.0 0.2181459999999998 0.4716639999999998 0.2466299999999999 1.0000\n P P6 1.0 0.5106639999999998 0.9726109999999997 0.756193 1.0000\n O O1 1.0 0.630555 0.0018369999999999689 0.42017499999999985 1.0000\n O O2 1.0 0.375872 0.10751599999999999 0.2783 1.0000\n O O3 1.0 0.992296 0.10110799999999999 0.723102 1.0000\n O O4 1.0 0.580611 0.36473999999999984 0.581319 1.0000\n O O5 1.0 0.263897 0.488116 0.09898499999999996 1.0000\n O O6 1.0 0.649285 0.17141499999999998 0.1939329999999999 1.0000\n O O7 1.0 0.3856859999999997 0.2242129999999998 0.9006099999999997 1.0000\n O O8 1.0 0.985492 0.526619 0.799529 1.0000\n O O9 1.0 0.2046559999999999 0.20657999999999993 0.578247 1.0000\n O O10 1.0 0.8275939999999997 0.7232919999999997 0.7162329999999997 1.0000\n O O11 1.0 0.6807309999999999 0.16939299999999988 0.8985799999999999 1.0000\n O O12 1.0 0.27563699999999985 0.4547639999999998 0.7983939999999998 1.0000\n O O13 1.0 0.7178469999999998 0.5363119999999998 0.19601599999999997 1.0000\n O O14 1.0 0.30997399999999997 0.8345859999999997 0.100888 1.0000\n O O15 1.0 0.16532999999999998 0.27494599999999997 0.27854 1.0000\n O O16 1.0 0.800197 0.791808 0.419904 1.0000\n O O17 1.0 0.026400000000000017 0.49525 0.202993 1.0000\n O O18 1.0 0.618193 0.777025 0.09769999999999995 1.0000\n O O19 1.0 0.357273 0.826466 0.810406 1.0000\n O O20 1.0 0.7511299999999995 0.5243519999999998 0.9060599999999996 1.0000\n O O21 1.0 0.409154 0.63472 0.42034499999999986 1.0000\n O O22 1.0 0.011647999999999999 0.874454 0.269531 1.0000\n O O23 1.0 0.6264809999999995 0.8924019999999996 0.7248029999999996 1.0000\n O O24 1.0 0.360772 0.983022 0.576579 1.0000\n Pt Pt1 1.0 0.39175347499999985 0.19196550899999987 0.7041378689999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17912919-50f4-4abb-aff5-3a803ba8d41a", "mp_id": "mp-755871", "action_prompt": "Insert a Db atom in the line between atoms at indices 6 and 17, and the inserted atom must be 2.05 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O7F5\n_chemical_formula_sum \"V6 O7 F5\"\n_cell_length_a 5.614968\n_cell_length_b 5.62936007\n_cell_length_c 7.39209879\n_cell_angle_alpha 71.90979678\n_cell_angle_beta 72.51004462\n_cell_angle_gamma 71.80766807\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.6865140000000002 0.6798330000000001 0.8378939999999999 1.0000\n V V2 1.0 0.33405699999999994 0.338625 0.670122 1.0000\n V V3 1.0 0.688128 0.616409 0.314152 1.0000\n V V4 1.0 0.33769 0.32991499999999996 0.157682 1.0000\n V V5 1.0 0.9816219999999999 0.989205 0.512674 1.0000\n V V6 1.0 0.9796659999999999 0.031486 0.00388 1.0000\n O O1 1.0 0.045889000000000006 0.639739 0.664309 1.0000\n O O2 1.0 0.22637799999999997 0.23122400000000007 0.966918 1.0000\n O O3 1.0 0.768056 0.768302 0.045339 1.0000\n O O4 1.0 0.4402239999999999 0.437236 0.363314 1.0000\n O O5 1.0 0.635211 0.032277000000000056 0.6686609999999998 1.0000\n O O6 1.0 0.9701899999999998 0.353289 0.335355 1.0000\n O O7 1.0 0.684868 0.3194759999999999 0.99566 1.0000\n F F1 1.0 0.36985 0.952171 0.337825 1.0000\n F F2 1.0 0.5778709999999997 0.5737370000000003 0.621798 1.0000\n F F3 1.0 0.884937 0.890005 0.304592 1.0000\n F F4 1.0 0.09557400000000003 0.105407 0.703154 1.0000\n F F5 1.0 0.293272 0.7116620000000001 0.996675 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O7F5Db\n_chemical_formula_sum \"V6 O7 F5 Db1\"\n_cell_length_a 5.614968\n_cell_length_b 5.62936007\n_cell_length_c 7.39209879\n_cell_angle_alpha 71.90979678\n_cell_angle_beta 72.51004462\n_cell_angle_gamma 71.80766807\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.6865140000000002 0.6798330000000001 0.8378939999999999 1.0000\n V V2 1.0 0.33405699999999994 0.338625 0.670122 1.0000\n V V3 1.0 0.688128 0.616409 0.314152 1.0000\n V V4 1.0 0.33769 0.32991499999999996 0.157682 1.0000\n V V5 1.0 0.9816219999999999 0.989205 0.512674 1.0000\n V V6 1.0 0.9796659999999999 0.031486 0.00388 1.0000\n O O1 1.0 0.045889000000000006 0.639739 0.664309 1.0000\n O O2 1.0 0.22637799999999997 0.23122400000000007 0.966918 1.0000\n O O3 1.0 0.768056 0.768302 0.045339 1.0000\n O O4 1.0 0.4402239999999999 0.437236 0.363314 1.0000\n O O5 1.0 0.635211 0.032277000000000056 0.6686609999999998 1.0000\n O O6 1.0 0.9701899999999998 0.353289 0.335355 1.0000\n O O7 1.0 0.684868 0.3194759999999999 0.99566 1.0000\n F F1 1.0 0.36985 0.952171 0.337825 1.0000\n F F2 1.0 0.5778709999999997 0.5737370000000003 0.621798 1.0000\n F F3 1.0 0.884937 0.890005 0.304592 1.0000\n F F4 1.0 0.09557400000000003 0.105407 0.703154 1.0000\n F F5 1.0 0.293272 0.7116620000000001 0.996675 1.0000\n Db Db1 1.0 0.19802954499999995 0.6839716450000001 0.8687140899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cffd8b1a-865a-4008-b015-2a6047bbfa37", "mp_id": "mp-1199756", "action_prompt": "Insert a Ti atom in the line between atoms at indices 34 and 32, and the inserted atom must be 2.48 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4N28O32\n_chemical_formula_sum \"Co4 N28 O32\"\n_cell_length_a 6.134346\n_cell_length_b 10.837765\n_cell_length_c 16.253865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7883999999999999 0.45527599999999996 0.36393400000000015 1.0000\n Co Co2 1.0 0.7115999999999998 0.544724 0.863934 1.0000\n Co Co3 1.0 0.21159999999999998 0.9552759999999999 0.13606600000000008 1.0000\n Co Co4 1.0 0.2884 0.044724 0.636066 1.0000\n N N1 1.0 0.48887299999999984 0.380312 0.369038 1.0000\n N N2 1.0 0.011126999999999998 0.619688 0.8690380000000003 1.0000\n N N3 1.0 0.511127 0.8803120000000001 0.13096200000000008 1.0000\n N N4 1.0 0.9888729999999997 0.119688 0.630962 1.0000\n N N5 1.0 0.022868 0.582456 0.371998 1.0000\n N N6 1.0 0.477132 0.4175440000000001 0.8719980000000004 1.0000\n N N7 1.0 0.9771319999999999 0.082456 0.128002 1.0000\n N N8 1.0 0.5228679999999999 0.917544 0.628002 1.0000\n N N9 1.0 0.9144159999999997 0.352304 0.315129 1.0000\n N N10 1.0 0.5855839999999999 0.647696 0.815129 1.0000\n N N11 1.0 0.085584 0.8523039999999998 0.184871 1.0000\n N N12 1.0 0.414416 0.147696 0.6848710000000003 1.0000\n N N13 1.0 0.855156 0.395798 0.460578 1.0000\n N N14 1.0 0.644844 0.604202 0.9605780000000004 1.0000\n N N15 1.0 0.144844 0.895798 0.039422 1.0000\n N N16 1.0 0.3551559999999999 0.104202 0.539422 1.0000\n N N17 1.0 0.527205 0.721315 0.390312 1.0000\n N N18 1.0 0.972795 0.278685 0.890312 1.0000\n N N19 1.0 0.47279499999999985 0.221315 0.109688 1.0000\n N N20 1.0 0.027205 0.778685 0.6096880000000003 1.0000\n N N21 1.0 0.5966399999999998 0.629815 0.373736 1.0000\n N N22 1.0 0.9033599999999997 0.37018500000000004 0.8737360000000003 1.0000\n N N23 1.0 0.40335999999999983 0.129815 0.126264 1.0000\n N N24 1.0 0.09663999999999996 0.870185 0.626264 1.0000\n N N25 1.0 0.401775 0.463534 0.6252550000000001 1.0000\n N N26 1.0 0.098225 0.536466 0.125255 1.0000\n N N27 1.0 0.5982249999999999 0.963534 0.874745 1.0000\n N N28 1.0 0.9017749999999997 0.036466 0.37474500000000016 1.0000\n O O1 1.0 0.40056999999999987 0.365589 0.301769 1.0000\n O O2 1.0 0.09942999999999999 0.634411 0.801769 1.0000\n O O3 1.0 0.59943 0.865589 0.198231 1.0000\n O O4 1.0 0.90057 0.134411 0.6982310000000004 1.0000\n O O5 1.0 0.409231 0.3621019999999999 0.43692 1.0000\n O O6 1.0 0.09076899999999997 0.637898 0.93692 1.0000\n O O7 1.0 0.5907689999999999 0.862102 0.06308 1.0000\n O O8 1.0 0.909231 0.137898 0.56308 1.0000\n O O9 1.0 0.080911 0.615084 0.4409 1.0000\n O O10 1.0 0.419089 0.384916 0.9409000000000003 1.0000\n O O11 1.0 0.919089 0.115084 0.05910000000000002 1.0000\n O O12 1.0 0.580911 0.884916 0.5591 1.0000\n O O13 1.0 0.08782199999999998 0.623618 0.305919 1.0000\n O O14 1.0 0.4121779999999999 0.376382 0.805919 1.0000\n O O15 1.0 0.9121779999999999 0.12361799999999999 0.194081 1.0000\n O O16 1.0 0.587822 0.876382 0.6940810000000003 1.0000\n O O17 1.0 0.43366499999999997 0.580692 0.6222580000000003 1.0000\n O O18 1.0 0.066335 0.419308 0.12225800000000005 1.0000\n O O19 1.0 0.5663349999999999 0.080692 0.877742 1.0000\n O O20 1.0 0.933665 0.919308 0.377742 1.0000\n O O21 1.0 0.216013 0.420799 0.625984 1.0000\n O O22 1.0 0.28398699999999993 0.579201 0.125984 1.0000\n O O23 1.0 0.7839869999999999 0.920799 0.8740160000000003 1.0000\n O O24 1.0 0.7160129999999998 0.079201 0.3740160000000002 1.0000\n O O25 1.0 0.568877 0.392773 0.627633 1.0000\n O O26 1.0 0.931123 0.607227 0.127633 1.0000\n O O27 1.0 0.431123 0.8927729999999999 0.872367 1.0000\n O O28 1.0 0.068877 0.10722699999999999 0.372367 1.0000\n O O29 1.0 0.774978 0.54786 0.631342 1.0000\n O O30 1.0 0.725022 0.45213999999999993 0.131342 1.0000\n O O31 1.0 0.22502199999999997 0.04786 0.868658 1.0000\n O O32 1.0 0.274978 0.95214 0.368658 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4N28O32Ti\n_chemical_formula_sum \"Co4 N28 O32 Ti1\"\n_cell_length_a 6.134346\n_cell_length_b 10.837765\n_cell_length_c 16.253865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7883999999999999 0.45527599999999996 0.36393400000000015 1.0000\n Co Co2 1.0 0.7115999999999998 0.544724 0.863934 1.0000\n Co Co3 1.0 0.21159999999999998 0.9552759999999999 0.13606600000000008 1.0000\n Co Co4 1.0 0.2884 0.044724 0.636066 1.0000\n N N1 1.0 0.48887299999999984 0.380312 0.369038 1.0000\n N N2 1.0 0.011126999999999998 0.619688 0.8690380000000003 1.0000\n N N3 1.0 0.511127 0.8803120000000001 0.13096200000000008 1.0000\n N N4 1.0 0.9888729999999997 0.119688 0.630962 1.0000\n N N5 1.0 0.022868 0.582456 0.371998 1.0000\n N N6 1.0 0.477132 0.4175440000000001 0.8719980000000004 1.0000\n N N7 1.0 0.9771319999999999 0.082456 0.128002 1.0000\n N N8 1.0 0.5228679999999999 0.917544 0.628002 1.0000\n N N9 1.0 0.9144159999999997 0.352304 0.315129 1.0000\n N N10 1.0 0.5855839999999999 0.647696 0.815129 1.0000\n N N11 1.0 0.085584 0.8523039999999998 0.184871 1.0000\n N N12 1.0 0.414416 0.147696 0.6848710000000003 1.0000\n N N13 1.0 0.855156 0.395798 0.460578 1.0000\n N N14 1.0 0.644844 0.604202 0.9605780000000004 1.0000\n N N15 1.0 0.144844 0.895798 0.039422 1.0000\n N N16 1.0 0.3551559999999999 0.104202 0.539422 1.0000\n N N17 1.0 0.527205 0.721315 0.390312 1.0000\n N N18 1.0 0.972795 0.278685 0.890312 1.0000\n N N19 1.0 0.47279499999999985 0.221315 0.109688 1.0000\n N N20 1.0 0.027205 0.778685 0.6096880000000003 1.0000\n N N21 1.0 0.5966399999999998 0.629815 0.373736 1.0000\n N N22 1.0 0.9033599999999997 0.37018500000000004 0.8737360000000003 1.0000\n N N23 1.0 0.40335999999999983 0.129815 0.126264 1.0000\n N N24 1.0 0.09663999999999996 0.870185 0.626264 1.0000\n N N25 1.0 0.401775 0.463534 0.6252550000000001 1.0000\n N N26 1.0 0.098225 0.536466 0.125255 1.0000\n N N27 1.0 0.5982249999999999 0.963534 0.874745 1.0000\n N N28 1.0 0.9017749999999997 0.036466 0.37474500000000016 1.0000\n O O1 1.0 0.40056999999999987 0.365589 0.301769 1.0000\n O O2 1.0 0.09942999999999999 0.634411 0.801769 1.0000\n O O3 1.0 0.59943 0.865589 0.198231 1.0000\n O O4 1.0 0.90057 0.134411 0.6982310000000004 1.0000\n O O5 1.0 0.409231 0.3621019999999999 0.43692 1.0000\n O O6 1.0 0.09076899999999997 0.637898 0.93692 1.0000\n O O7 1.0 0.5907689999999999 0.862102 0.06308 1.0000\n O O8 1.0 0.909231 0.137898 0.56308 1.0000\n O O9 1.0 0.080911 0.615084 0.4409 1.0000\n O O10 1.0 0.419089 0.384916 0.9409000000000003 1.0000\n O O11 1.0 0.919089 0.115084 0.05910000000000002 1.0000\n O O12 1.0 0.580911 0.884916 0.5591 1.0000\n O O13 1.0 0.08782199999999998 0.623618 0.305919 1.0000\n O O14 1.0 0.4121779999999999 0.376382 0.805919 1.0000\n O O15 1.0 0.9121779999999999 0.12361799999999999 0.194081 1.0000\n O O16 1.0 0.587822 0.876382 0.6940810000000003 1.0000\n O O17 1.0 0.43366499999999997 0.580692 0.6222580000000003 1.0000\n O O18 1.0 0.066335 0.419308 0.12225800000000005 1.0000\n O O19 1.0 0.5663349999999999 0.080692 0.877742 1.0000\n O O20 1.0 0.933665 0.919308 0.377742 1.0000\n O O21 1.0 0.216013 0.420799 0.625984 1.0000\n O O22 1.0 0.28398699999999993 0.579201 0.125984 1.0000\n O O23 1.0 0.7839869999999999 0.920799 0.8740160000000003 1.0000\n O O24 1.0 0.7160129999999998 0.079201 0.3740160000000002 1.0000\n O O25 1.0 0.568877 0.392773 0.627633 1.0000\n O O26 1.0 0.931123 0.607227 0.127633 1.0000\n O O27 1.0 0.431123 0.8927729999999999 0.872367 1.0000\n O O28 1.0 0.068877 0.10722699999999999 0.372367 1.0000\n O O29 1.0 0.774978 0.54786 0.631342 1.0000\n O O30 1.0 0.725022 0.45213999999999993 0.131342 1.0000\n O O31 1.0 0.22502199999999997 0.04786 0.868658 1.0000\n O O32 1.0 0.274978 0.95214 0.368658 1.0000\n Ti Ti1 1.0 0.5145167799999999 0.6520890000000001 0.24244172600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0ffcdff-a5a7-459e-a042-ee6e590e2eb7", "mp_id": "mp-1039932", "action_prompt": "Insert a Hg atom in the line between atoms at indices 40 and 46, and the inserted atom must be 1.13 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaLaMg30O32\n_chemical_formula_sum \"Na1 La1 Mg30 O32\"\n_cell_length_a 8.63751\n_cell_length_b 8.63751\n_cell_length_c 8.633607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26024099999999994 0.26024099999999994 0.0 1.0000\n Mg Mg8 1.0 0.739759 0.26024099999999994 0.0 1.0000\n Mg Mg9 1.0 0.26024099999999994 0.739759 0.0 1.0000\n Mg Mg10 1.0 0.739759 0.739759 0.0 1.0000\n Mg Mg11 1.0 0.251549 0.251549 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.748451 0.251549 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.251549 0.748451 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.748451 0.748451 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.259156 0.0 0.257713 1.0000\n Mg Mg16 1.0 0.740844 0.0 0.257713 1.0000\n Mg Mg17 1.0 0.252545 0.4999999999999999 0.24898 1.0000\n Mg Mg18 1.0 0.747455 0.4999999999999999 0.24898 1.0000\n Mg Mg19 1.0 0.259156 0.0 0.742287 1.0000\n Mg Mg20 1.0 0.740844 0.0 0.742287 1.0000\n Mg Mg21 1.0 0.252545 0.4999999999999999 0.75102 1.0000\n Mg Mg22 1.0 0.747455 0.4999999999999999 0.75102 1.0000\n Mg Mg23 1.0 0.0 0.259156 0.257713 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.252545 0.24898 1.0000\n Mg Mg25 1.0 0.0 0.740844 0.257713 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.747455 0.24898 1.0000\n Mg Mg27 1.0 0.0 0.259156 0.742287 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.252545 0.75102 1.0000\n Mg Mg29 1.0 0.0 0.740844 0.742287 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.747455 0.75102 1.0000\n O O1 1.0 0.0 0.0 0.268391 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254701 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254701 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.263214 1.0000\n O O5 1.0 0.0 0.0 0.731609 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745299 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745299 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.736786 1.0000\n O O9 1.0 0.248501 0.248501 0.249127 1.0000\n O O10 1.0 0.751499 0.248501 0.249127 1.0000\n O O11 1.0 0.248501 0.751499 0.249127 1.0000\n O O12 1.0 0.751499 0.751499 0.249127 1.0000\n O O13 1.0 0.248501 0.248501 0.7508729999999998 1.0000\n O O14 1.0 0.751499 0.248501 0.7508729999999998 1.0000\n O O15 1.0 0.248501 0.751499 0.7508729999999998 1.0000\n O O16 1.0 0.751499 0.751499 0.7508729999999998 1.0000\n O O17 1.0 0.26647499999999996 0.0 0.0 1.0000\n O O18 1.0 0.733525 0.0 0.0 1.0000\n O O19 1.0 0.239376 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.760624 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.251829 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.748171 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.24778599999999998 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.752214 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.26647499999999996 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.239376 0.0 1.0000\n O O27 1.0 0.0 0.733525 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.760624 0.0 1.0000\n O O29 1.0 0.0 0.251829 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.24778599999999998 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.748171 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.752214 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaLaMg30O32Hg\n_chemical_formula_sum \"Na1 La1 Mg30 O32 Hg1\"\n_cell_length_a 8.63751\n_cell_length_b 8.63751\n_cell_length_c 8.633607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26024099999999994 0.26024099999999994 0.0 1.0000\n Mg Mg8 1.0 0.739759 0.26024099999999994 0.0 1.0000\n Mg Mg9 1.0 0.26024099999999994 0.739759 0.0 1.0000\n Mg Mg10 1.0 0.739759 0.739759 0.0 1.0000\n Mg Mg11 1.0 0.251549 0.251549 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.748451 0.251549 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.251549 0.748451 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.748451 0.748451 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.259156 0.0 0.257713 1.0000\n Mg Mg16 1.0 0.740844 0.0 0.257713 1.0000\n Mg Mg17 1.0 0.252545 0.4999999999999999 0.24898 1.0000\n Mg Mg18 1.0 0.747455 0.4999999999999999 0.24898 1.0000\n Mg Mg19 1.0 0.259156 0.0 0.742287 1.0000\n Mg Mg20 1.0 0.740844 0.0 0.742287 1.0000\n Mg Mg21 1.0 0.252545 0.4999999999999999 0.75102 1.0000\n Mg Mg22 1.0 0.747455 0.4999999999999999 0.75102 1.0000\n Mg Mg23 1.0 0.0 0.259156 0.257713 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.252545 0.24898 1.0000\n Mg Mg25 1.0 0.0 0.740844 0.257713 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.747455 0.24898 1.0000\n Mg Mg27 1.0 0.0 0.259156 0.742287 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.252545 0.75102 1.0000\n Mg Mg29 1.0 0.0 0.740844 0.742287 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.747455 0.75102 1.0000\n O O1 1.0 0.0 0.0 0.268391 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254701 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254701 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.263214 1.0000\n O O5 1.0 0.0 0.0 0.731609 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745299 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745299 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.736786 1.0000\n O O9 1.0 0.248501 0.248501 0.249127 1.0000\n O O10 1.0 0.751499 0.248501 0.249127 1.0000\n O O11 1.0 0.248501 0.751499 0.249127 1.0000\n O O12 1.0 0.751499 0.751499 0.249127 1.0000\n O O13 1.0 0.248501 0.248501 0.7508729999999998 1.0000\n O O14 1.0 0.751499 0.248501 0.7508729999999998 1.0000\n O O15 1.0 0.248501 0.751499 0.7508729999999998 1.0000\n O O16 1.0 0.751499 0.751499 0.7508729999999998 1.0000\n O O17 1.0 0.26647499999999996 0.0 0.0 1.0000\n O O18 1.0 0.733525 0.0 0.0 1.0000\n O O19 1.0 0.239376 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.760624 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.251829 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.748171 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.24778599999999998 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.752214 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.26647499999999996 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.239376 0.0 1.0000\n O O27 1.0 0.0 0.733525 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.760624 0.0 1.0000\n O O29 1.0 0.0 0.251829 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.24778599999999998 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.748171 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.752214 0.4999999999999999 1.0000\n Hg Hg1 1.0 0.248501 0.341052632 0.34144826399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "645ad7c3-f7e9-41d5-97b2-f9786a03dccb", "mp_id": "mp-1217947", "action_prompt": "Insert a Hf atom in the line between atoms at indices 4 and 14, and the inserted atom must be 3.02 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24Hf\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 Hf1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n Hf Hf1 1.0 0.74864446 0.6573221499999999 0.309646955 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac0d0b51-f171-4c8a-9fcb-f29916d52458", "mp_id": "mp-1518357", "action_prompt": "Insert a Fm atom in the line between atoms at indices 7 and 8, and the inserted atom must be 2.55 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2HfNbO6\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2HfNbO6Fm\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6 Fm1\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n Fm Fm1 1.0 0.6920974647999999 0.7494772322999999 0.25052276770000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cc857e6-adab-4815-b04a-e606569157ec", "mp_id": "mp-1198401", "action_prompt": "Insert a B atom in the line between atoms at indices 29 and 36, and the inserted atom must be 3.47 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th4N12F28\n_chemical_formula_sum \"Th4 N12 F28\"\n_cell_length_a 6.756986\n_cell_length_b 7.83859\n_cell_length_c 14.488789\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.479958 0.562165 1.0000\n Th Th2 1.0 0.25 0.020042 0.062165 1.0000\n Th Th3 1.0 0.75 0.520042 0.437835 1.0000\n Th Th4 1.0 0.75 0.979958 0.937835 1.0000\n N N1 1.0 0.25 0.91617 0.796598 1.0000\n N N2 1.0 0.25 0.5838299999999998 0.296598 1.0000\n N N3 1.0 0.75 0.08383 0.203402 1.0000\n N N4 1.0 0.75 0.41617 0.703402 1.0000\n N N5 1.0 0.008403 0.568427 0.896939 1.0000\n N N6 1.0 0.491597 0.9315729999999997 0.396939 1.0000\n N N7 1.0 0.508403 0.4315729999999998 0.103061 1.0000\n N N8 1.0 0.991597 0.068427 0.603061 1.0000\n N N9 1.0 0.991597 0.4315729999999998 0.103061 1.0000\n N N10 1.0 0.508403 0.068427 0.603061 1.0000\n N N11 1.0 0.491597 0.568427 0.896939 1.0000\n N N12 1.0 0.008403 0.9315729999999997 0.396939 1.0000\n F F1 1.0 0.25 0.689058 0.464733 1.0000\n F F2 1.0 0.25 0.8109419999999997 0.964733 1.0000\n F F3 1.0 0.75 0.310942 0.535267 1.0000\n F F4 1.0 0.75 0.189058 0.035267 1.0000\n F F5 1.0 0.25 0.691618 0.227125 1.0000\n F F6 1.0 0.25 0.808382 0.727125 1.0000\n F F7 1.0 0.75 0.308382 0.772875 1.0000\n F F8 1.0 0.75 0.191618 0.272875 1.0000\n F F9 1.0 0.25 0.401047 0.096951 1.0000\n F F10 1.0 0.25 0.098953 0.596951 1.0000\n F F11 1.0 0.75 0.598953 0.903049 1.0000\n F F12 1.0 0.75 0.901047 0.403049 1.0000\n F F13 1.0 0.035172 0.41813199999999984 0.687091 1.0000\n F F14 1.0 0.464828 0.08186799999999995 0.187091 1.0000\n F F15 1.0 0.535172 0.581868 0.312909 1.0000\n F F16 1.0 0.964828 0.9181319999999996 0.812909 1.0000\n F F17 1.0 0.964828 0.581868 0.312909 1.0000\n F F18 1.0 0.535172 0.9181319999999996 0.812909 1.0000\n F F19 1.0 0.464828 0.41813199999999984 0.687091 1.0000\n F F20 1.0 0.035172 0.08186799999999995 0.187091 1.0000\n F F21 1.0 0.055904 0.367795 0.447544 1.0000\n F F22 1.0 0.444096 0.132205 0.947544 1.0000\n F F23 1.0 0.555904 0.632205 0.5524560000000001 1.0000\n F F24 1.0 0.944096 0.8677949999999996 0.052456 1.0000\n F F25 1.0 0.944096 0.632205 0.5524560000000001 1.0000\n F F26 1.0 0.555904 0.8677949999999996 0.052456 1.0000\n F F27 1.0 0.444096 0.367795 0.447544 1.0000\n F F28 1.0 0.055904 0.132205 0.947544 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th4N12F28B\n_chemical_formula_sum \"Th4 N12 F28 B1\"\n_cell_length_a 6.756986\n_cell_length_b 7.83859\n_cell_length_c 14.488789\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.479958 0.562165 1.0000\n Th Th2 1.0 0.25 0.020042 0.062165 1.0000\n Th Th3 1.0 0.75 0.520042 0.437835 1.0000\n Th Th4 1.0 0.75 0.979958 0.937835 1.0000\n N N1 1.0 0.25 0.91617 0.796598 1.0000\n N N2 1.0 0.25 0.5838299999999998 0.296598 1.0000\n N N3 1.0 0.75 0.08383 0.203402 1.0000\n N N4 1.0 0.75 0.41617 0.703402 1.0000\n N N5 1.0 0.008403 0.568427 0.896939 1.0000\n N N6 1.0 0.491597 0.9315729999999997 0.396939 1.0000\n N N7 1.0 0.508403 0.4315729999999998 0.103061 1.0000\n N N8 1.0 0.991597 0.068427 0.603061 1.0000\n N N9 1.0 0.991597 0.4315729999999998 0.103061 1.0000\n N N10 1.0 0.508403 0.068427 0.603061 1.0000\n N N11 1.0 0.491597 0.568427 0.896939 1.0000\n N N12 1.0 0.008403 0.9315729999999997 0.396939 1.0000\n F F1 1.0 0.25 0.689058 0.464733 1.0000\n F F2 1.0 0.25 0.8109419999999997 0.964733 1.0000\n F F3 1.0 0.75 0.310942 0.535267 1.0000\n F F4 1.0 0.75 0.189058 0.035267 1.0000\n F F5 1.0 0.25 0.691618 0.227125 1.0000\n F F6 1.0 0.25 0.808382 0.727125 1.0000\n F F7 1.0 0.75 0.308382 0.772875 1.0000\n F F8 1.0 0.75 0.191618 0.272875 1.0000\n F F9 1.0 0.25 0.401047 0.096951 1.0000\n F F10 1.0 0.25 0.098953 0.596951 1.0000\n F F11 1.0 0.75 0.598953 0.903049 1.0000\n F F12 1.0 0.75 0.901047 0.403049 1.0000\n F F13 1.0 0.035172 0.41813199999999984 0.687091 1.0000\n F F14 1.0 0.464828 0.08186799999999995 0.187091 1.0000\n F F15 1.0 0.535172 0.581868 0.312909 1.0000\n F F16 1.0 0.964828 0.9181319999999996 0.812909 1.0000\n F F17 1.0 0.964828 0.581868 0.312909 1.0000\n F F18 1.0 0.535172 0.9181319999999996 0.812909 1.0000\n F F19 1.0 0.464828 0.41813199999999984 0.687091 1.0000\n F F20 1.0 0.035172 0.08186799999999995 0.187091 1.0000\n F F21 1.0 0.055904 0.367795 0.447544 1.0000\n F F22 1.0 0.444096 0.132205 0.947544 1.0000\n F F23 1.0 0.555904 0.632205 0.5524560000000001 1.0000\n F F24 1.0 0.944096 0.8677949999999996 0.052456 1.0000\n F F25 1.0 0.944096 0.632205 0.5524560000000001 1.0000\n F F26 1.0 0.555904 0.8677949999999996 0.052456 1.0000\n F F27 1.0 0.444096 0.367795 0.447544 1.0000\n F F28 1.0 0.055904 0.132205 0.947544 1.0000\n B B1 1.0 0.191257844 0.273153163 0.361334057 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77e9a218-a70f-4103-8a5d-f9e5f5cda332", "mp_id": "mp-555271", "action_prompt": "Insert a Sn atom in the line between atoms at indices 12 and 9, and the inserted atom must be 3.46 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Zn4Cl2F14\n_chemical_formula_sum \"Ba4 Zn4 Cl2 F14\"\n_cell_length_a 5.89018\n_cell_length_b 7.831345\n_cell_length_c 9.0590304\n_cell_angle_alpha 73.1898838\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.3324730000000001 0.4126259999999999 1.0000\n Ba Ba2 1.0 0.25 0.696209 0.07438 1.0000\n Ba Ba3 1.0 0.75 0.3037910000000001 0.9256199999999999 1.0000\n Ba Ba4 1.0 0.25 0.667527 0.5873739999999998 1.0000\n Zn Zn1 1.0 0.25 0.18235100000000012 0.174582 1.0000\n Zn Zn2 1.0 0.75 0.827289 0.266095 1.0000\n Zn Zn3 1.0 0.75 0.817649 0.825418 1.0000\n Zn Zn4 1.0 0.25 0.17271100000000011 0.7339049999999997 1.0000\n Cl Cl1 1.0 0.25 0.11791900000000002 0.47026999999999997 1.0000\n Cl Cl2 1.0 0.75 0.882081 0.52973 1.0000\n F F1 1.0 0.9986200000000001 0.005069000000000026 0.1716969999999999 1.0000\n F F2 1.0 0.497927 0.36158400000000007 0.654509 1.0000\n F F3 1.0 0.25 0.253942 0.9337419999999998 1.0000\n F F4 1.0 0.50138 0.005069000000000026 0.1716969999999999 1.0000\n F F5 1.0 0.75 0.746058 0.066258 1.0000\n F F6 1.0 0.0013800000000000002 0.994931 0.828303 1.0000\n F F7 1.0 0.002073 0.36158400000000007 0.654509 1.0000\n F F8 1.0 0.49322100000000013 0.370503 0.160748 1.0000\n F F9 1.0 0.502073 0.6384160000000003 0.3454909999999999 1.0000\n F F10 1.0 0.9979270000000001 0.6384160000000003 0.3454909999999999 1.0000\n F F11 1.0 0.506779 0.6294970000000004 0.839252 1.0000\n F F12 1.0 0.006779000000000002 0.370503 0.160748 1.0000\n F F13 1.0 0.993221 0.6294970000000004 0.839252 1.0000\n F F14 1.0 0.4986200000000001 0.994931 0.828303 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Zn4Cl2F14Sn\n_chemical_formula_sum \"Ba4 Zn4 Cl2 F14 Sn1\"\n_cell_length_a 5.89018\n_cell_length_b 7.831345\n_cell_length_c 9.0590304\n_cell_angle_alpha 73.1898838\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.3324730000000001 0.4126259999999999 1.0000\n Ba Ba2 1.0 0.25 0.696209 0.07438 1.0000\n Ba Ba3 1.0 0.75 0.3037910000000001 0.9256199999999999 1.0000\n Ba Ba4 1.0 0.25 0.667527 0.5873739999999998 1.0000\n Zn Zn1 1.0 0.25 0.18235100000000012 0.174582 1.0000\n Zn Zn2 1.0 0.75 0.827289 0.266095 1.0000\n Zn Zn3 1.0 0.75 0.817649 0.825418 1.0000\n Zn Zn4 1.0 0.25 0.17271100000000011 0.7339049999999997 1.0000\n Cl Cl1 1.0 0.25 0.11791900000000002 0.47026999999999997 1.0000\n Cl Cl2 1.0 0.75 0.882081 0.52973 1.0000\n F F1 1.0 0.9986200000000001 0.005069000000000026 0.1716969999999999 1.0000\n F F2 1.0 0.497927 0.36158400000000007 0.654509 1.0000\n F F3 1.0 0.25 0.253942 0.9337419999999998 1.0000\n F F4 1.0 0.50138 0.005069000000000026 0.1716969999999999 1.0000\n F F5 1.0 0.75 0.746058 0.066258 1.0000\n F F6 1.0 0.0013800000000000002 0.994931 0.828303 1.0000\n F F7 1.0 0.002073 0.36158400000000007 0.654509 1.0000\n F F8 1.0 0.49322100000000013 0.370503 0.160748 1.0000\n F F9 1.0 0.502073 0.6384160000000003 0.3454909999999999 1.0000\n F F10 1.0 0.9979270000000001 0.6384160000000003 0.3454909999999999 1.0000\n F F11 1.0 0.506779 0.6294970000000004 0.839252 1.0000\n F F12 1.0 0.006779000000000002 0.370503 0.160748 1.0000\n F F13 1.0 0.993221 0.6294970000000004 0.839252 1.0000\n F F14 1.0 0.4986200000000001 0.994931 0.828303 1.0000\n Sn Sn1 1.0 0.5389999999999999 0.6170063419999999 0.7002230639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f81ddd7-f6a5-4c07-99fa-2a11b81562bd", "mp_id": "mp-1191974", "action_prompt": "Insert a Tl atom in the line between atoms at indices 23 and 2, and the inserted atom must be 2.98 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ge2P4O16\n_chemical_formula_sum \"Ca2 Ge2 P4 O16\"\n_cell_length_a 8.37962501\n_cell_length_b 8.37962501\n_cell_length_c 7.84020248\n_cell_angle_alpha 64.56117764\n_cell_angle_beta 64.56117764\n_cell_angle_gamma 35.94561599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7844510000000001 0.21554899999999996 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.21554899999999985 0.7844510000000001 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.0 0.5 0.4999999999999998 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n P P1 1.0 0.605234 0.112154 0.253158 1.0000\n P P2 1.0 0.8878460000000005 0.394766 0.24684199999999995 1.0000\n P P3 1.0 0.39476599999999984 0.8878460000000001 0.746842 1.0000\n P P4 1.0 0.11215400000000017 0.605234 0.753158 1.0000\n O O1 1.0 0.838624 0.8561909999999999 0.382479 1.0000\n O O2 1.0 0.14380900000000005 0.161376 0.11752099999999996 1.0000\n O O3 1.0 0.16137600000000024 0.143809 0.617521 1.0000\n O O4 1.0 0.8561910000000001 0.8386240000000001 0.8824789999999999 1.0000\n O O5 1.0 0.3452670000000002 0.357387 0.37175899999999984 1.0000\n O O6 1.0 0.642613 0.654733 0.128241 1.0000\n O O7 1.0 0.6547330000000001 0.642613 0.628241 1.0000\n O O8 1.0 0.3573870000000001 0.345267 0.871759 1.0000\n O O9 1.0 0.5189380000000001 0.028877000000000014 0.2086389999999999 1.0000\n O O10 1.0 0.9711230000000001 0.481062 0.291361 1.0000\n O O11 1.0 0.4810620000000001 0.971123 0.7913609999999998 1.0000\n O O12 1.0 0.028877000000000118 0.518938 0.7086389999999998 1.0000\n O O13 1.0 0.7157440000000002 0.19570799999999997 0.08677 1.0000\n O O14 1.0 0.8042920000000005 0.28425600000000006 0.41323 1.0000\n O O15 1.0 0.2842560000000002 0.8042920000000001 0.9132299999999998 1.0000\n O O16 1.0 0.19570800000000008 0.7157440000000003 0.5867699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ge2P4O16Tl\n_chemical_formula_sum \"Ca2 Ge2 P4 O16 Tl1\"\n_cell_length_a 8.37962501\n_cell_length_b 8.37962501\n_cell_length_c 7.84020248\n_cell_angle_alpha 64.56117764\n_cell_angle_beta 64.56117764\n_cell_angle_gamma 35.94561599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7844510000000001 0.21554899999999996 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.21554899999999985 0.7844510000000001 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.0 0.5 0.4999999999999998 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n P P1 1.0 0.605234 0.112154 0.253158 1.0000\n P P2 1.0 0.8878460000000005 0.394766 0.24684199999999995 1.0000\n P P3 1.0 0.39476599999999984 0.8878460000000001 0.746842 1.0000\n P P4 1.0 0.11215400000000017 0.605234 0.753158 1.0000\n O O1 1.0 0.838624 0.8561909999999999 0.382479 1.0000\n O O2 1.0 0.14380900000000005 0.161376 0.11752099999999996 1.0000\n O O3 1.0 0.16137600000000024 0.143809 0.617521 1.0000\n O O4 1.0 0.8561910000000001 0.8386240000000001 0.8824789999999999 1.0000\n O O5 1.0 0.3452670000000002 0.357387 0.37175899999999984 1.0000\n O O6 1.0 0.642613 0.654733 0.128241 1.0000\n O O7 1.0 0.6547330000000001 0.642613 0.628241 1.0000\n O O8 1.0 0.3573870000000001 0.345267 0.871759 1.0000\n O O9 1.0 0.5189380000000001 0.028877000000000014 0.2086389999999999 1.0000\n O O10 1.0 0.9711230000000001 0.481062 0.291361 1.0000\n O O11 1.0 0.4810620000000001 0.971123 0.7913609999999998 1.0000\n O O12 1.0 0.028877000000000118 0.518938 0.7086389999999998 1.0000\n O O13 1.0 0.7157440000000002 0.19570799999999997 0.08677 1.0000\n O O14 1.0 0.8042920000000005 0.28425600000000006 0.41323 1.0000\n O O15 1.0 0.2842560000000002 0.8042920000000001 0.9132299999999998 1.0000\n O O16 1.0 0.19570800000000008 0.7157440000000003 0.5867699999999997 1.0000\n Tl Tl1 1.0 0.035618856000000025 0.539265408 0.5157921399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3296efae-ca05-454e-94ae-1b8d9fd00687", "mp_id": "mp-755971", "action_prompt": "Insert a Md atom in the line between atoms at indices 4 and 13, and the inserted atom must be 1.60 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn3TeO8\n_chemical_formula_sum \"Li2 Mn3 Te1 O8\"\n_cell_length_a 6.23943989\n_cell_length_b 6.24039368\n_cell_length_c 6.23967462\n_cell_angle_alpha 58.58024214\n_cell_angle_beta 58.56465626999998\n_cell_angle_gamma 58.57663508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13967000000000002 0.139678 0.139674 1.0000\n Li Li2 1.0 0.8603250000000001 0.860324 0.8603270000000001 1.0000\n Mn Mn1 1.0 0.9999890000000005 0.499998 0.500008 1.0000\n Mn Mn2 1.0 0.5000100000000003 8.000000000016956e-06 0.499991 1.0000\n Mn Mn3 1.0 0.5000270000000001 0.499984 0.9999960000000001 1.0000\n Te Te1 1.0 0.49999800000000005 0.5000010000000001 0.4999999999999999 1.0000\n O O1 1.0 0.27340900000000007 0.27337199999999995 0.273401 1.0000\n O O2 1.0 0.2742559999999999 0.274247 0.722783 1.0000\n O O3 1.0 0.274242 0.722802 0.274243 1.0000\n O O4 1.0 0.7227750000000002 0.27425000000000005 0.274261 1.0000\n O O5 1.0 0.27721999999999997 0.7257520000000001 0.725741 1.0000\n O O6 1.0 0.7257530000000001 0.2772 0.725758 1.0000\n O O7 1.0 0.725738 0.725755 0.277218 1.0000\n O O8 1.0 0.726586 0.72663 0.726601 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn3TeO8Md\n_chemical_formula_sum \"Li2 Mn3 Te1 O8 Md1\"\n_cell_length_a 6.23943989\n_cell_length_b 6.24039368\n_cell_length_c 6.23967462\n_cell_angle_alpha 58.58024214\n_cell_angle_beta 58.56465626999998\n_cell_angle_gamma 58.57663508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13967000000000002 0.139678 0.139674 1.0000\n Li Li2 1.0 0.8603250000000001 0.860324 0.8603270000000001 1.0000\n Mn Mn1 1.0 0.9999890000000005 0.499998 0.500008 1.0000\n Mn Mn2 1.0 0.5000100000000003 8.000000000016956e-06 0.499991 1.0000\n Mn Mn3 1.0 0.5000270000000001 0.499984 0.9999960000000001 1.0000\n Te Te1 1.0 0.49999800000000005 0.5000010000000001 0.4999999999999999 1.0000\n O O1 1.0 0.27340900000000007 0.27337199999999995 0.273401 1.0000\n O O2 1.0 0.2742559999999999 0.274247 0.722783 1.0000\n O O3 1.0 0.274242 0.722802 0.274243 1.0000\n O O4 1.0 0.7227750000000002 0.27425000000000005 0.274261 1.0000\n O O5 1.0 0.27721999999999997 0.7257520000000001 0.725741 1.0000\n O O6 1.0 0.7257530000000001 0.2772 0.725758 1.0000\n O O7 1.0 0.725738 0.725755 0.277218 1.0000\n O O8 1.0 0.726586 0.72663 0.726601 1.0000\n Md Md1 1.0 0.682633554 0.6826606759999999 0.7796396300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bbe760c7-685e-4f31-a630-4d668adc004e", "mp_id": "mp-2226963", "action_prompt": "Insert a Bk atom in the line between atoms at indices 10 and 14, and the inserted atom must be 0.67 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3NaMgW2O8\n_chemical_formula_sum \"Rb3 Na1 Mg1 W2 O8\"\n_cell_length_a 7.19381107\n_cell_length_b 6.25282433\n_cell_length_c 8.07769411\n_cell_angle_alpha 90.00000249\n_cell_angle_beta 98.59995789\n_cell_angle_gamma 115.75966145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.45940578000000004 0.7297023900000001 0.83856882 1.0000\n Rb Rb3 1.0 0.5405942199999998 0.27029761 0.16143118 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W1 1.0 0.3508304499999999 0.6754152300000001 0.28715599 1.0000\n W W2 1.0 0.6491695499999998 0.3245847700000001 0.7128440100000003 1.0000\n O O1 1.0 0.18040273999999987 0.80085742 0.14371276 1.0000\n O O2 1.0 0.18040274 0.37954431999999994 0.14371276 1.0000\n O O3 1.0 0.6176929599999997 0.8088454800000001 0.23715399 1.0000\n O O4 1.0 0.8195972600000001 0.19914258 0.85628724 1.0000\n O O5 1.0 0.8195972600000001 0.62045568 0.85628724 1.0000\n O O6 1.0 0.3823070399999999 0.19115452 0.76284601 1.0000\n O O7 1.0 0.31019610999999997 0.6550980599999999 0.5046695 1.0000\n O O8 1.0 0.68980389 0.34490194 0.4953305 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3NaMgW2O8Bk\n_chemical_formula_sum \"Rb3 Na1 Mg1 W2 O8 Bk1\"\n_cell_length_a 7.19381107\n_cell_length_b 6.25282433\n_cell_length_c 8.07769411\n_cell_angle_alpha 90.00000249\n_cell_angle_beta 98.59995789\n_cell_angle_gamma 115.75966145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.45940578000000004 0.7297023900000001 0.83856882 1.0000\n Rb Rb3 1.0 0.5405942199999998 0.27029761 0.16143118 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n W W1 1.0 0.3508304499999999 0.6754152300000001 0.28715599 1.0000\n W W2 1.0 0.6491695499999998 0.3245847700000001 0.7128440100000003 1.0000\n O O1 1.0 0.18040273999999987 0.80085742 0.14371276 1.0000\n O O2 1.0 0.18040274 0.37954431999999994 0.14371276 1.0000\n O O3 1.0 0.6176929599999997 0.8088454800000001 0.23715399 1.0000\n O O4 1.0 0.8195972600000001 0.19914258 0.85628724 1.0000\n O O5 1.0 0.8195972600000001 0.62045568 0.85628724 1.0000\n O O6 1.0 0.3823070399999999 0.19115452 0.76284601 1.0000\n O O7 1.0 0.31019610999999997 0.6550980599999999 0.5046695 1.0000\n O O8 1.0 0.68980389 0.34490194 0.4953305 1.0000\n Bk Bk1 1.0 0.79221085893 0.22989780496000004 0.78012536786 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b047c21d-7365-4678-8fac-93c50e063006", "mp_id": "mp-1206898", "action_prompt": "Insert a F atom in the line between atoms at indices 6 and 2, and the inserted atom must be 2.28 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4In2Ge4\n_chemical_formula_sum \"Y4 In2 Ge4\"\n_cell_length_a 4.164073\n_cell_length_b 7.434116\n_cell_length_c 7.434116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4999999999999999 0.17914 0.67914 1.0000\n Y Y2 1.0 0.4999999999999999 0.82086 0.32086 1.0000\n Y Y3 1.0 0.4999999999999999 0.32086 0.17914 1.0000\n Y Y4 1.0 0.4999999999999999 0.67914 0.82086 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.0 0.62113 0.12112999999999996 1.0000\n Ge Ge2 1.0 0.0 0.37887 0.8788699999999997 1.0000\n Ge Ge3 1.0 0.0 0.8788699999999997 0.62113 1.0000\n Ge Ge4 1.0 0.0 0.12112999999999996 0.37887 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4In2Ge4F\n_chemical_formula_sum \"Y4 In2 Ge4 F1\"\n_cell_length_a 4.164073\n_cell_length_b 7.434116\n_cell_length_c 7.434116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4999999999999999 0.17914 0.67914 1.0000\n Y Y2 1.0 0.4999999999999999 0.82086 0.32086 1.0000\n Y Y3 1.0 0.4999999999999999 0.32086 0.17914 1.0000\n Y Y4 1.0 0.4999999999999999 0.67914 0.82086 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.0 0.62113 0.12112999999999996 1.0000\n Ge Ge2 1.0 0.0 0.37887 0.8788699999999997 1.0000\n Ge Ge3 1.0 0.0 0.8788699999999997 0.62113 1.0000\n Ge Ge4 1.0 0.0 0.12112999999999996 0.37887 1.0000\n F F1 1.0 0.3704999999999999 0.39862992999999997 0.16411541 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3d225e9-a9a0-4416-93ee-b741fbffa5b2", "mp_id": "mp-752535", "action_prompt": "Insert a O atom in the line between atoms at indices 2 and 19, and the inserted atom must be 1.59 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2In6O14\n_chemical_formula_sum \"Ta2 In6 O14\"\n_cell_length_a 6.43051677\n_cell_length_b 6.43051677\n_cell_length_c 7.316525\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.47602686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.009648 0.009648 0.5 1.0000\n Ta Ta2 1.0 0.990352 0.990352 0.0 1.0000\n In In1 1.0 0.478724 0.001073 0.255925 1.0000\n In In2 1.0 0.9989270000000002 0.521276 0.24407500000000001 1.0000\n In In3 1.0 0.455142 0.455142 0.0 1.0000\n In In4 1.0 0.5448579999999997 0.544858 0.5 1.0000\n In In5 1.0 0.5212759999999999 0.9989269999999999 0.755925 1.0000\n In In6 1.0 0.0010730000000000082 0.478724 0.7440750000000004 1.0000\n O O1 1.0 0.943979 0.056021 0.7500000000000001 1.0000\n O O2 1.0 0.642471 0.35752900000000004 0.7500000000000001 1.0000\n O O3 1.0 0.317712 0.047854 0.533321 1.0000\n O O4 1.0 0.952146 0.682288 0.9666790000000003 1.0000\n O O5 1.0 0.6274800000000001 0.37251999999999996 0.25 1.0000\n O O6 1.0 0.9197259999999999 0.668643 0.5193150000000001 1.0000\n O O7 1.0 0.331357 0.080274 0.9806850000000004 1.0000\n O O8 1.0 0.080274 0.331357 0.01931500000000001 1.0000\n O O9 1.0 0.668643 0.919726 0.480685 1.0000\n O O10 1.0 0.3725200000000001 0.62748 0.7500000000000001 1.0000\n O O11 1.0 0.6822880000000001 0.9521460000000002 0.033321 1.0000\n O O12 1.0 0.04785399999999998 0.317712 0.4666790000000001 1.0000\n O O13 1.0 0.35752899999999993 0.642471 0.25 1.0000\n O O14 1.0 0.05602099999999996 0.9439789999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2In6O15\n_chemical_formula_sum \"Ta2 In6 O15\"\n_cell_length_a 6.43051677\n_cell_length_b 6.43051677\n_cell_length_c 7.316525\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.47602686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.009648 0.009648 0.5 1.0000\n Ta Ta2 1.0 0.990352 0.990352 0.0 1.0000\n In In1 1.0 0.478724 0.001073 0.255925 1.0000\n In In2 1.0 0.9989270000000002 0.521276 0.24407500000000001 1.0000\n In In3 1.0 0.455142 0.455142 0.0 1.0000\n In In4 1.0 0.5448579999999997 0.544858 0.5 1.0000\n In In5 1.0 0.5212759999999999 0.9989269999999999 0.755925 1.0000\n In In6 1.0 0.0010730000000000082 0.478724 0.7440750000000004 1.0000\n O O1 1.0 0.943979 0.056021 0.7500000000000001 1.0000\n O O2 1.0 0.642471 0.35752900000000004 0.7500000000000001 1.0000\n O O3 1.0 0.317712 0.047854 0.533321 1.0000\n O O4 1.0 0.952146 0.682288 0.9666790000000003 1.0000\n O O5 1.0 0.6274800000000001 0.37251999999999996 0.25 1.0000\n O O6 1.0 0.9197259999999999 0.668643 0.5193150000000001 1.0000\n O O7 1.0 0.331357 0.080274 0.9806850000000004 1.0000\n O O8 1.0 0.080274 0.331357 0.01931500000000001 1.0000\n O O9 1.0 0.668643 0.919726 0.480685 1.0000\n O O10 1.0 0.3725200000000001 0.62748 0.7500000000000001 1.0000\n O O11 1.0 0.6822880000000001 0.9521460000000002 0.033321 1.0000\n O O12 1.0 0.04785399999999998 0.317712 0.4666790000000001 1.0000\n O O13 1.0 0.35752899999999993 0.642471 0.25 1.0000\n O O14 1.0 0.05602099999999996 0.9439789999999999 0.25 1.0000\n O O15 1.0 0.31585514 0.120762542 0.33559001200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f73a2d72-5d0f-43b1-acfa-237dd468c409", "mp_id": "mp-1200969", "action_prompt": "Insert a Sn atom in the line between atoms at indices 20 and 25, and the inserted atom must be 5.82 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural B12Pb12N4O40\n_chemical_formula_sum \"B12 Pb12 N4 O40\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n", "output": "data_image0\n_chemical_formula_structural B12Pb12N4O40Sn\n_chemical_formula_sum \"B12 Pb12 N4 O40 Sn1\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n Sn Sn1 1.0 0.4114999999999999 0.6878521873299999 0.20817513959 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b1a777b-0a95-4314-9b85-14eac9e4eac7", "mp_id": "mp-557123", "action_prompt": "Insert a Ag atom in the line between atoms at indices 1 and 36, and the inserted atom must be 2.71 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32\n_chemical_formula_sum \"Na8 Cu4 Si12 O32\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32Ag\n_chemical_formula_sum \"Na8 Cu4 Si12 O32 Ag1\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n Ag Ag1 1.0 0.187055891 0.27465028699999994 0.428723509 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "76df97c8-4175-4b02-93a5-dcbea2b35ddf", "mp_id": "mp-1209411", "action_prompt": "Insert a N atom in the line between atoms at indices 20 and 5, and the inserted atom must be 5.59 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr8Si12Pd4\n_chemical_formula_sum \"Pr8 Si12 Pd4\"\n_cell_length_a 8.28889643\n_cell_length_b 8.28889643\n_cell_length_c 8.60635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000341999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.497864 0.502136 0.75 1.0000\n Pr Pr2 1.0 0.5021360000000001 0.49786400000000014 0.25 1.0000\n Pr Pr3 1.0 0.004272000000000005 0.502136 0.75 1.0000\n Pr Pr4 1.0 0.995728 0.49786400000000014 0.25 1.0000\n Pr Pr5 1.0 0.4978640000000002 0.9957280000000003 0.75 1.0000\n Pr Pr6 1.0 0.502136 0.004272 0.25 1.0000\n Pr Pr7 1.0 0.0 0.0 0.75 1.0000\n Pr Pr8 1.0 0.0 0.0 0.25 1.0000\n Si Si1 1.0 0.83431 0.16569 0.002595999999999999 1.0000\n Si Si2 1.0 0.16569000000000003 0.8343100000000003 0.997404 1.0000\n Si Si3 1.0 0.33137999999999984 0.16569 0.002595999999999999 1.0000\n Si Si4 1.0 0.16569000000000003 0.8343100000000003 0.5025959999999997 1.0000\n Si Si5 1.0 0.66862 0.8343100000000003 0.997404 1.0000\n Si Si6 1.0 0.83431 0.16569 0.49740399999999996 1.0000\n Si Si7 1.0 0.83431 0.66862 0.002595999999999999 1.0000\n Si Si8 1.0 0.66862 0.8343100000000003 0.5025959999999997 1.0000\n Si Si9 1.0 0.16568999999999992 0.33138 0.997404 1.0000\n Si Si10 1.0 0.33137999999999984 0.16569 0.49740399999999996 1.0000\n Si Si11 1.0 0.16568999999999992 0.33138 0.5025959999999997 1.0000\n Si Si12 1.0 0.83431 0.66862 0.49740399999999996 1.0000\n Pd Pd1 1.0 0.6666670000000001 0.33333300000000016 0.9921309999999999 1.0000\n Pd Pd2 1.0 0.3333329999999999 0.6666670000000001 0.007869 1.0000\n Pd Pd3 1.0 0.3333329999999999 0.6666670000000001 0.49213099999999993 1.0000\n Pd Pd4 1.0 0.6666670000000001 0.33333300000000016 0.507869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr8Si12Pd4N\n_chemical_formula_sum \"Pr8 Si12 Pd4 N1\"\n_cell_length_a 8.28889643\n_cell_length_b 8.28889643\n_cell_length_c 8.60635\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000341999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.497864 0.502136 0.75 1.0000\n Pr Pr2 1.0 0.5021360000000001 0.49786400000000014 0.25 1.0000\n Pr Pr3 1.0 0.004272000000000005 0.502136 0.75 1.0000\n Pr Pr4 1.0 0.995728 0.49786400000000014 0.25 1.0000\n Pr Pr5 1.0 0.4978640000000002 0.9957280000000003 0.75 1.0000\n Pr Pr6 1.0 0.502136 0.004272 0.25 1.0000\n Pr Pr7 1.0 0.0 0.0 0.75 1.0000\n Pr Pr8 1.0 0.0 0.0 0.25 1.0000\n Si Si1 1.0 0.83431 0.16569 0.002595999999999999 1.0000\n Si Si2 1.0 0.16569000000000003 0.8343100000000003 0.997404 1.0000\n Si Si3 1.0 0.33137999999999984 0.16569 0.002595999999999999 1.0000\n Si Si4 1.0 0.16569000000000003 0.8343100000000003 0.5025959999999997 1.0000\n Si Si5 1.0 0.66862 0.8343100000000003 0.997404 1.0000\n Si Si6 1.0 0.83431 0.16569 0.49740399999999996 1.0000\n Si Si7 1.0 0.83431 0.66862 0.002595999999999999 1.0000\n Si Si8 1.0 0.66862 0.8343100000000003 0.5025959999999997 1.0000\n Si Si9 1.0 0.16568999999999992 0.33138 0.997404 1.0000\n Si Si10 1.0 0.33137999999999984 0.16569 0.49740399999999996 1.0000\n Si Si11 1.0 0.16568999999999992 0.33138 0.5025959999999997 1.0000\n Si Si12 1.0 0.83431 0.66862 0.49740399999999996 1.0000\n Pd Pd1 1.0 0.6666670000000001 0.33333300000000016 0.9921309999999999 1.0000\n Pd Pd2 1.0 0.3333329999999999 0.6666670000000001 0.007869 1.0000\n Pd Pd3 1.0 0.3333329999999999 0.6666670000000001 0.49213099999999993 1.0000\n Pd Pd4 1.0 0.6666670000000001 0.33333300000000016 0.507869 1.0000\n N N1 1.0 0.531587049 0.06317391900000006 0.38284144899999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbe178f6-5f3c-4ed0-9450-1c3357895b9d", "mp_id": "mp-2230889", "action_prompt": "Insert a Mg atom in the line between atoms at indices 5 and 13, and the inserted atom must be 1.10 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV5FeO12\n_chemical_formula_sum \"Mg1 V5 Fe1 O12\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV5FeO12Mg\n_chemical_formula_sum \"Mg2 V5 Fe1 O12\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n Mg Mg2 1.0 0.7497399556000002 0.3757874058 0.42795280400000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ad50bc7-4aac-4878-9847-1e1f0cdf4ca1", "mp_id": "mp-1175318", "action_prompt": "Insert a Pb atom in the line between atoms at indices 37 and 14, and the inserted atom must be 1.40 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Mn10O24\n_chemical_formula_sum \"Li14 Mn10 O24\"\n_cell_length_a 5.9418197\n_cell_length_b 7.695115400000001\n_cell_length_c 9.96267288\n_cell_angle_alpha 78.87524298\n_cell_angle_beta 93.43958204999998\n_cell_angle_gamma 81.9583734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333264 0.666684 6e-06 1.0000\n Li Li2 1.0 0.833395 0.6666580000000001 0.0 1.0000\n Li Li3 1.0 0.4600710000000001 0.16635399999999997 0.253961 1.0000\n Li Li4 1.0 0.9601260000000001 0.166363 0.253951 1.0000\n Li Li5 1.0 0.20654800000000012 0.16696799999999995 0.7460520000000002 1.0000\n Li Li6 1.0 0.706591 0.16698400000000002 0.746037 1.0000\n Li Li7 1.0 0.11456999999999999 0.517039 0.24094 1.0000\n Li Li8 1.0 0.6146070000000001 0.5169410000000003 0.240965 1.0000\n Li Li9 1.0 0.052098 0.816303 0.759059 1.0000\n Li Li10 1.0 0.552057 0.816384 0.7590370000000001 1.0000\n Li Li11 1.0 0.367281 0.507138 0.75723 1.0000\n Li Li12 1.0 0.8672950000000001 0.507125 0.757221 1.0000\n Li Li13 1.0 0.29935399999999995 0.8262080000000004 0.24277400000000002 1.0000\n Li Li14 1.0 0.7994019999999997 0.8261920000000004 0.24277 1.0000\n Mn Mn1 1.0 0.5834490000000001 0.6667320000000002 0.49998800000000004 1.0000\n Mn Mn2 1.0 0.9974020000000001 0.990126 0.003708 1.0000\n Mn Mn3 1.0 0.169266 0.3432200000000001 0.996305 1.0000\n Mn Mn4 1.0 0.2509370000000001 0.9992699999999999 0.502253 1.0000\n Mn Mn5 1.0 0.915707 0.334022 0.497784 1.0000\n Mn Mn6 1.0 0.08323499999999993 0.6666960000000003 0.499911 1.0000\n Mn Mn7 1.0 0.49745600000000006 0.9900170000000003 0.003728 1.0000\n Mn Mn8 1.0 0.669202 0.34331900000000004 0.996279 1.0000\n Mn Mn9 1.0 0.750954 0.9990490000000001 0.502055 1.0000\n Mn Mn10 1.0 0.415678 0.33422799999999997 0.4979680000000001 1.0000\n O O1 1.0 0.23732600000000004 0.082553 0.10488000000000001 1.0000\n O O2 1.0 0.737292 0.08257500000000004 0.10485500000000003 1.0000\n O O3 1.0 0.4293700000000001 0.2507589999999999 0.895152 1.0000\n O O4 1.0 0.929333 0.250789 0.895123 1.0000\n O O5 1.0 0.45736700000000013 0.09411099999999992 0.6191800000000002 1.0000\n O O6 1.0 0.957331 0.094117 0.619117 1.0000\n O O7 1.0 0.20932200000000004 0.2391970000000001 0.380877 1.0000\n O O8 1.0 0.709316 0.239192 0.38083 1.0000\n O O9 1.0 0.41975600000000013 0.398901 0.10822100000000001 1.0000\n O O10 1.0 0.9197470000000002 0.39890400000000015 0.10824100000000002 1.0000\n O O11 1.0 0.24691700000000003 0.934438 0.8917670000000001 1.0000\n O O12 1.0 0.7469 0.9344370000000003 0.8917780000000001 1.0000\n O O13 1.0 0.12437799999999996 0.4251150000000003 0.614897 1.0000\n O O14 1.0 0.6244340000000002 0.4251539999999999 0.614911 1.0000\n O O15 1.0 0.04229499999999993 0.9082090000000004 0.385099 1.0000\n O O16 1.0 0.5422440000000001 0.9082020000000005 0.385063 1.0000\n O O17 1.0 0.051996999999999946 0.7710140000000003 0.117207 1.0000\n O O18 1.0 0.5520070000000004 0.770941 0.117224 1.0000\n O O19 1.0 0.114662 0.56231 0.882806 1.0000\n O O20 1.0 0.6146650000000002 0.5623980000000002 0.882783 1.0000\n O O21 1.0 0.291584 0.758208 0.620324 1.0000\n O O22 1.0 0.7916059999999999 0.7582000000000003 0.620307 1.0000\n O O23 1.0 0.375107 0.5751290000000001 0.3797090000000001 1.0000\n O O24 1.0 0.8750960000000004 0.575128 0.379668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Mn10O24Pb\n_chemical_formula_sum \"Li14 Mn10 O24 Pb1\"\n_cell_length_a 5.9418197\n_cell_length_b 7.695115400000001\n_cell_length_c 9.96267288\n_cell_angle_alpha 78.87524298\n_cell_angle_beta 93.43958204999998\n_cell_angle_gamma 81.9583734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333264 0.666684 6e-06 1.0000\n Li Li2 1.0 0.833395 0.6666580000000001 0.0 1.0000\n Li Li3 1.0 0.4600710000000001 0.16635399999999997 0.253961 1.0000\n Li Li4 1.0 0.9601260000000001 0.166363 0.253951 1.0000\n Li Li5 1.0 0.20654800000000012 0.16696799999999995 0.7460520000000002 1.0000\n Li Li6 1.0 0.706591 0.16698400000000002 0.746037 1.0000\n Li Li7 1.0 0.11456999999999999 0.517039 0.24094 1.0000\n Li Li8 1.0 0.6146070000000001 0.5169410000000003 0.240965 1.0000\n Li Li9 1.0 0.052098 0.816303 0.759059 1.0000\n Li Li10 1.0 0.552057 0.816384 0.7590370000000001 1.0000\n Li Li11 1.0 0.367281 0.507138 0.75723 1.0000\n Li Li12 1.0 0.8672950000000001 0.507125 0.757221 1.0000\n Li Li13 1.0 0.29935399999999995 0.8262080000000004 0.24277400000000002 1.0000\n Li Li14 1.0 0.7994019999999997 0.8261920000000004 0.24277 1.0000\n Mn Mn1 1.0 0.5834490000000001 0.6667320000000002 0.49998800000000004 1.0000\n Mn Mn2 1.0 0.9974020000000001 0.990126 0.003708 1.0000\n Mn Mn3 1.0 0.169266 0.3432200000000001 0.996305 1.0000\n Mn Mn4 1.0 0.2509370000000001 0.9992699999999999 0.502253 1.0000\n Mn Mn5 1.0 0.915707 0.334022 0.497784 1.0000\n Mn Mn6 1.0 0.08323499999999993 0.6666960000000003 0.499911 1.0000\n Mn Mn7 1.0 0.49745600000000006 0.9900170000000003 0.003728 1.0000\n Mn Mn8 1.0 0.669202 0.34331900000000004 0.996279 1.0000\n Mn Mn9 1.0 0.750954 0.9990490000000001 0.502055 1.0000\n Mn Mn10 1.0 0.415678 0.33422799999999997 0.4979680000000001 1.0000\n O O1 1.0 0.23732600000000004 0.082553 0.10488000000000001 1.0000\n O O2 1.0 0.737292 0.08257500000000004 0.10485500000000003 1.0000\n O O3 1.0 0.4293700000000001 0.2507589999999999 0.895152 1.0000\n O O4 1.0 0.929333 0.250789 0.895123 1.0000\n O O5 1.0 0.45736700000000013 0.09411099999999992 0.6191800000000002 1.0000\n O O6 1.0 0.957331 0.094117 0.619117 1.0000\n O O7 1.0 0.20932200000000004 0.2391970000000001 0.380877 1.0000\n O O8 1.0 0.709316 0.239192 0.38083 1.0000\n O O9 1.0 0.41975600000000013 0.398901 0.10822100000000001 1.0000\n O O10 1.0 0.9197470000000002 0.39890400000000015 0.10824100000000002 1.0000\n O O11 1.0 0.24691700000000003 0.934438 0.8917670000000001 1.0000\n O O12 1.0 0.7469 0.9344370000000003 0.8917780000000001 1.0000\n O O13 1.0 0.12437799999999996 0.4251150000000003 0.614897 1.0000\n O O14 1.0 0.6244340000000002 0.4251539999999999 0.614911 1.0000\n O O15 1.0 0.04229499999999993 0.9082090000000004 0.385099 1.0000\n O O16 1.0 0.5422440000000001 0.9082020000000005 0.385063 1.0000\n O O17 1.0 0.051996999999999946 0.7710140000000003 0.117207 1.0000\n O O18 1.0 0.5520070000000004 0.770941 0.117224 1.0000\n O O19 1.0 0.114662 0.56231 0.882806 1.0000\n O O20 1.0 0.6146650000000002 0.5623980000000002 0.882783 1.0000\n O O21 1.0 0.291584 0.758208 0.620324 1.0000\n O O22 1.0 0.7916059999999999 0.7582000000000003 0.620307 1.0000\n O O23 1.0 0.375107 0.5751290000000001 0.3797090000000001 1.0000\n O O24 1.0 0.8750960000000004 0.575128 0.379668 1.0000\n Pb Pb1 1.0 0.59508874 0.5981238480000002 0.5326261320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "daecd741-eced-4127-a1c3-3d80d4e0b868", "mp_id": "mp-1017159", "action_prompt": "Insert a Ho atom in the line between atoms at indices 15 and 14, and the inserted atom must be 6.14 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg12C2\n_chemical_formula_sum \"Rb2 Mg12 C2\"\n_cell_length_a 3.283259\n_cell_length_b 8.311256\n_cell_length_c 14.580709\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.3418740000000002 1.0000\n Rb Rb2 1.0 0.0 0.0 0.841874 1.0000\n Mg Mg1 1.0 0.0 0.3269400000000002 0.128029 1.0000\n Mg Mg2 1.0 0.0 0.67306 0.128029 1.0000\n Mg Mg3 1.0 0.0 0.0 0.28973600000000016 1.0000\n Mg Mg4 1.0 0.49999999999999983 0.833131 0.46343700000000015 1.0000\n Mg Mg5 1.0 0.49999999999999983 0.166869 0.46343700000000015 1.0000\n Mg Mg6 1.0 0.49999999999999983 0.0 0.092053 1.0000\n Mg Mg7 1.0 0.0 0.82694 0.6280290000000003 1.0000\n Mg Mg8 1.0 0.0 0.17306 0.6280290000000003 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.789736 1.0000\n Mg Mg10 1.0 0.49999999999999983 0.333131 0.963437 1.0000\n Mg Mg11 1.0 0.49999999999999983 0.666869 0.963437 1.0000\n Mg Mg12 1.0 0.49999999999999983 0.4999999999999999 0.592053 1.0000\n C C1 1.0 0.49999999999999983 0.4999999999999999 0.093404 1.0000\n C C2 1.0 0.49999999999999983 0.0 0.593404 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg12C2Ho\n_chemical_formula_sum \"Rb2 Mg12 C2 Ho1\"\n_cell_length_a 3.283259\n_cell_length_b 8.311256\n_cell_length_c 14.580709\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.3418740000000002 1.0000\n Rb Rb2 1.0 0.0 0.0 0.841874 1.0000\n Mg Mg1 1.0 0.0 0.3269400000000002 0.128029 1.0000\n Mg Mg2 1.0 0.0 0.67306 0.128029 1.0000\n Mg Mg3 1.0 0.0 0.0 0.28973600000000016 1.0000\n Mg Mg4 1.0 0.49999999999999983 0.833131 0.46343700000000015 1.0000\n Mg Mg5 1.0 0.49999999999999983 0.166869 0.46343700000000015 1.0000\n Mg Mg6 1.0 0.49999999999999983 0.0 0.092053 1.0000\n Mg Mg7 1.0 0.0 0.82694 0.6280290000000003 1.0000\n Mg Mg8 1.0 0.0 0.17306 0.6280290000000003 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.789736 1.0000\n Mg Mg10 1.0 0.49999999999999983 0.333131 0.963437 1.0000\n Mg Mg11 1.0 0.49999999999999983 0.666869 0.963437 1.0000\n Mg Mg12 1.0 0.49999999999999983 0.4999999999999999 0.592053 1.0000\n C C1 1.0 0.49999999999999983 0.4999999999999999 0.093404 1.0000\n C C2 1.0 0.49999999999999983 0.0 0.593404 1.0000\n Ho Ho1 1.0 0.49999999999999983 0.36599999999999994 0.22740400000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "795689d5-40df-4295-b7cf-278687bd9db8", "mp_id": "mp-1198084", "action_prompt": "Insert a I atom in the line between atoms at indices 11 and 7, and the inserted atom must be 4.37 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6S6O27\n_chemical_formula_sum \"Ca6 S6 O27\"\n_cell_length_a 9.50385728\n_cell_length_b 9.503857279999998\n_cell_length_c 12.20051516\n_cell_angle_alpha 50.136694089999985\n_cell_angle_beta 50.13669408999999\n_cell_angle_gamma 43.56530455999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5095250000000001 0.49047500000000005 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.990769 0.3398860000000001 0.566162 1.0000\n Ca Ca3 1.0 0.660114 0.009231000000000003 0.433838 1.0000\n Ca Ca4 1.0 0.12958899999999968 0.5385920000000004 0.9249519999999999 1.0000\n Ca Ca5 1.0 0.46140800000000004 0.870411 0.075048 1.0000\n Ca Ca6 1.0 0.02746799999999995 0.9725320000000001 0.0 1.0000\n S S1 1.0 0.25592600000000004 0.24349400000000002 0.750793 1.0000\n S S2 1.0 0.756506 0.744074 0.249207 1.0000\n S S3 1.0 0.24677299999999974 0.5915070000000003 0.310181 1.0000\n S S4 1.0 0.40849299999999983 0.7532270000000001 0.689819 1.0000\n S S5 1.0 0.896687 0.275807 0.186285 1.0000\n S S6 1.0 0.724193 0.10331299999999996 0.813715 1.0000\n O O1 1.0 0.1971239999999999 0.434695 0.754293 1.0000\n O O2 1.0 0.565305 0.802876 0.245707 1.0000\n O O3 1.0 0.31156399999999995 0.04952000000000002 0.886932 1.0000\n O O4 1.0 0.9504799999999999 0.6884360000000004 0.113068 1.0000\n O O5 1.0 0.07136299999999991 0.28758400000000006 0.749527 1.0000\n O O6 1.0 0.7124160000000003 0.928637 0.250473 1.0000\n O O7 1.0 0.44697600000000004 0.20064 0.610576 1.0000\n O O8 1.0 0.79936 0.5530240000000001 0.389424 1.0000\n O O9 1.0 0.015061999999999798 0.6626440000000003 0.410344 1.0000\n O O10 1.0 0.33735600000000004 0.984938 0.589656 1.0000\n O O11 1.0 0.2659969999999999 0.712784 0.147353 1.0000\n O O12 1.0 0.2872159999999997 0.7340030000000003 0.852647 1.0000\n O O13 1.0 0.333228 0.644065 0.339118 1.0000\n O O14 1.0 0.35593499999999995 0.666772 0.660882 1.0000\n O O15 1.0 0.36415999999999993 0.356672 0.345783 1.0000\n O O16 1.0 0.643328 0.63584 0.654217 1.0000\n O O17 1.0 0.7916110000000001 0.504886 0.088321 1.0000\n O O18 1.0 0.49511400000000005 0.208389 0.911679 1.0000\n O O19 1.0 0.785137 0.25572300000000003 0.34965 1.0000\n O O20 1.0 0.7442769999999999 0.214863 0.65035 1.0000\n O O21 1.0 0.885361 0.138879 0.172904 1.0000\n O O22 1.0 0.8611210000000001 0.11463900000000006 0.827096 1.0000\n O O23 1.0 0.12706699999999993 0.198972 0.134809 1.0000\n O O24 1.0 0.8010279999999999 0.872933 0.865191 1.0000\n O O25 1.0 0.13769399999999998 0.131738 0.424034 1.0000\n O O26 1.0 0.8682620000000001 0.862306 0.575966 1.0000\n O O27 1.0 0.6770049999999996 0.32299500000000003 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6S6O27I\n_chemical_formula_sum \"Ca6 S6 O27 I1\"\n_cell_length_a 9.50385728\n_cell_length_b 9.503857279999998\n_cell_length_c 12.20051516\n_cell_angle_alpha 50.136694089999985\n_cell_angle_beta 50.13669408999999\n_cell_angle_gamma 43.56530455999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5095250000000001 0.49047500000000005 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.990769 0.3398860000000001 0.566162 1.0000\n Ca Ca3 1.0 0.660114 0.009231000000000003 0.433838 1.0000\n Ca Ca4 1.0 0.12958899999999968 0.5385920000000004 0.9249519999999999 1.0000\n Ca Ca5 1.0 0.46140800000000004 0.870411 0.075048 1.0000\n Ca Ca6 1.0 0.02746799999999995 0.9725320000000001 0.0 1.0000\n S S1 1.0 0.25592600000000004 0.24349400000000002 0.750793 1.0000\n S S2 1.0 0.756506 0.744074 0.249207 1.0000\n S S3 1.0 0.24677299999999974 0.5915070000000003 0.310181 1.0000\n S S4 1.0 0.40849299999999983 0.7532270000000001 0.689819 1.0000\n S S5 1.0 0.896687 0.275807 0.186285 1.0000\n S S6 1.0 0.724193 0.10331299999999996 0.813715 1.0000\n O O1 1.0 0.1971239999999999 0.434695 0.754293 1.0000\n O O2 1.0 0.565305 0.802876 0.245707 1.0000\n O O3 1.0 0.31156399999999995 0.04952000000000002 0.886932 1.0000\n O O4 1.0 0.9504799999999999 0.6884360000000004 0.113068 1.0000\n O O5 1.0 0.07136299999999991 0.28758400000000006 0.749527 1.0000\n O O6 1.0 0.7124160000000003 0.928637 0.250473 1.0000\n O O7 1.0 0.44697600000000004 0.20064 0.610576 1.0000\n O O8 1.0 0.79936 0.5530240000000001 0.389424 1.0000\n O O9 1.0 0.015061999999999798 0.6626440000000003 0.410344 1.0000\n O O10 1.0 0.33735600000000004 0.984938 0.589656 1.0000\n O O11 1.0 0.2659969999999999 0.712784 0.147353 1.0000\n O O12 1.0 0.2872159999999997 0.7340030000000003 0.852647 1.0000\n O O13 1.0 0.333228 0.644065 0.339118 1.0000\n O O14 1.0 0.35593499999999995 0.666772 0.660882 1.0000\n O O15 1.0 0.36415999999999993 0.356672 0.345783 1.0000\n O O16 1.0 0.643328 0.63584 0.654217 1.0000\n O O17 1.0 0.7916110000000001 0.504886 0.088321 1.0000\n O O18 1.0 0.49511400000000005 0.208389 0.911679 1.0000\n O O19 1.0 0.785137 0.25572300000000003 0.34965 1.0000\n O O20 1.0 0.7442769999999999 0.214863 0.65035 1.0000\n O O21 1.0 0.885361 0.138879 0.172904 1.0000\n O O22 1.0 0.8611210000000001 0.11463900000000006 0.827096 1.0000\n O O23 1.0 0.12706699999999993 0.198972 0.134809 1.0000\n O O24 1.0 0.8010279999999999 0.872933 0.865191 1.0000\n O O25 1.0 0.13769399999999998 0.131738 0.424034 1.0000\n O O26 1.0 0.8682620000000001 0.862306 0.575966 1.0000\n O O27 1.0 0.6770049999999996 0.32299500000000003 0.0 1.0000\n I I1 1.0 0.7495910180000002 0.6069511459999999 0.370011712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a1ef5ef-77f4-47cf-9862-f9c27aee6702", "mp_id": "mp-1028157", "action_prompt": "Insert a Ce atom in the line between atoms at indices 13 and 7, and the inserted atom must be 1.13 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnCu\n_chemical_formula_sum \"Mg14 Mn1 Cu1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnCuCe\n_chemical_formula_sum \"Mg14 Mn1 Cu1 Ce1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n Ce Ce1 1.0 0.65801895906 0.49019111934000015 0.8849590010399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e4fcf29-8fce-45a0-ac4b-96c068eaaa88", "mp_id": "mp-541221", "action_prompt": "Insert a Pa atom in the line between atoms at indices 54 and 50, and the inserted atom must be 5.04 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6H12N12O30\n_chemical_formula_sum \"Ba6 H12 N12 O30\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6H12N12O30Pa\n_chemical_formula_sum \"Ba6 H12 N12 O30 Pa1\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n Pa Pa1 1.0 0.5328367909999999 0.537942815 0.17184272800000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf90d40f-2570-4227-a974-51c1ce2d6c4f", "mp_id": "mp-769628", "action_prompt": "Insert a Ti atom in the line between atoms at indices 5 and 17, and the inserted atom must be 3.20 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6Cr2O16\n_chemical_formula_sum \"Li8 V6 Cr2 O16\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6Cr2O16Ti\n_chemical_formula_sum \"Li8 V6 Cr2 O16 Ti1\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n Ti Ti1 1.0 0.8620890729999998 0.2680840710000001 0.22162152400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0252eea9-ebda-4170-802d-61445a7c650f", "mp_id": "mp-697575", "action_prompt": "Insert a La atom in the line between atoms at indices 2 and 8, and the inserted atom must be 3.14 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Zn4H16\n_chemical_formula_sum \"Rb8 Zn4 H16\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Zn4H16La\n_chemical_formula_sum \"Rb8 Zn4 H16 La1\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n La La1 1.0 0.519 0.52515553394 0.68012181202 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a60f48a6-ee0a-4ec0-9d44-059b9de73962", "mp_id": "mp-1042619", "action_prompt": "Insert a Cd atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu3Sn4O12\n_chemical_formula_sum \"Mg1 Cu3 Sn4 O12\"\n_cell_length_a 6.68046281\n_cell_length_b 6.68046281\n_cell_length_c 6.68046281\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.5 0.0 0.0 1.0000\n Sn Sn3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.30553400000000014 0.137229 0.831695 1.0000\n O O2 1.0 0.6944660000000001 0.8627710000000002 0.168305 1.0000\n O O3 1.0 0.6944660000000001 0.5261600000000001 0.831695 1.0000\n O O4 1.0 0.47384000000000004 0.168305 0.305534 1.0000\n O O5 1.0 0.168305 0.305534 0.47384 1.0000\n O O6 1.0 0.8316950000000003 0.305534 0.137229 1.0000\n O O7 1.0 0.8627710000000002 0.168305 0.694466 1.0000\n O O8 1.0 0.8316950000000003 0.6944660000000001 0.52616 1.0000\n O O9 1.0 0.3055340000000001 0.47384000000000004 0.168305 1.0000\n O O10 1.0 0.5261600000000001 0.831695 0.694466 1.0000\n O O11 1.0 0.168305 0.6944660000000001 0.862771 1.0000\n O O12 1.0 0.13722899999999996 0.8316949999999999 0.305534 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu3Sn4O12Cd\n_chemical_formula_sum \"Mg1 Cu3 Sn4 O12 Cd1\"\n_cell_length_a 6.68046281\n_cell_length_b 6.68046281\n_cell_length_c 6.68046281\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.5 0.0 0.0 1.0000\n Sn Sn3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.30553400000000014 0.137229 0.831695 1.0000\n O O2 1.0 0.6944660000000001 0.8627710000000002 0.168305 1.0000\n O O3 1.0 0.6944660000000001 0.5261600000000001 0.831695 1.0000\n O O4 1.0 0.47384000000000004 0.168305 0.305534 1.0000\n O O5 1.0 0.168305 0.305534 0.47384 1.0000\n O O6 1.0 0.8316950000000003 0.305534 0.137229 1.0000\n O O7 1.0 0.8627710000000002 0.168305 0.694466 1.0000\n O O8 1.0 0.8316950000000003 0.6944660000000001 0.52616 1.0000\n O O9 1.0 0.3055340000000001 0.47384000000000004 0.168305 1.0000\n O O10 1.0 0.5261600000000001 0.831695 0.694466 1.0000\n O O11 1.0 0.168305 0.6944660000000001 0.862771 1.0000\n O O12 1.0 0.13722899999999996 0.8316949999999999 0.305534 1.0000\n Cd Cd1 1.0 0.133 0.13299999999999998 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0cfca121-4c96-4aad-a112-d44fb52c4bf6", "mp_id": "mp-753904", "action_prompt": "Insert a Co atom in the line between atoms at indices 10 and 12, and the inserted atom must be 2.49 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn7O7F\n_chemical_formula_sum \"Mn7 O7 F1\"\n_cell_length_a 3.53626224\n_cell_length_b 3.53626224\n_cell_length_c 19.569485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000443\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3333329999999999 0.6666669999999999 0.079631 1.0000\n Mn Mn2 1.0 0.3333329999999999 0.6666669999999999 0.350696 1.0000\n Mn Mn3 1.0 0.3333329999999999 0.6666669999999999 0.617421 1.0000\n Mn Mn4 1.0 0.3333329999999999 0.6666669999999999 0.871869 1.0000\n Mn Mn5 1.0 0.666667 0.333333 0.216297 1.0000\n Mn Mn6 1.0 0.666667 0.333333 0.4839280000000001 1.0000\n Mn Mn7 1.0 0.666667 0.333333 0.742541 1.0000\n O O1 1.0 0.3333329999999999 0.6666669999999999 0.243116 1.0000\n O O2 1.0 0.3333329999999999 0.6666669999999999 0.508663 1.0000\n O O3 1.0 0.3333329999999999 0.6666669999999999 0.7402750000000001 1.0000\n O O4 1.0 0.666667 0.333333 0.10918300000000002 1.0000\n O O5 1.0 0.666667 0.333333 0.375969 1.0000\n O O6 1.0 0.666667 0.333333 0.6401710000000002 1.0000\n O O7 1.0 0.666667 0.333333 0.842951 1.0000\n F F1 1.0 0.3333329999999999 0.6666669999999999 0.975241 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn7O7FCo\n_chemical_formula_sum \"Mn7 O7 F1 Co1\"\n_cell_length_a 3.53626224\n_cell_length_b 3.53626224\n_cell_length_c 19.569485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000443\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3333329999999999 0.6666669999999999 0.079631 1.0000\n Mn Mn2 1.0 0.3333329999999999 0.6666669999999999 0.350696 1.0000\n Mn Mn3 1.0 0.3333329999999999 0.6666669999999999 0.617421 1.0000\n Mn Mn4 1.0 0.3333329999999999 0.6666669999999999 0.871869 1.0000\n Mn Mn5 1.0 0.666667 0.333333 0.216297 1.0000\n Mn Mn6 1.0 0.666667 0.333333 0.4839280000000001 1.0000\n Mn Mn7 1.0 0.666667 0.333333 0.742541 1.0000\n O O1 1.0 0.3333329999999999 0.6666669999999999 0.243116 1.0000\n O O2 1.0 0.3333329999999999 0.6666669999999999 0.508663 1.0000\n O O3 1.0 0.3333329999999999 0.6666669999999999 0.7402750000000001 1.0000\n O O4 1.0 0.666667 0.333333 0.10918300000000002 1.0000\n O O5 1.0 0.666667 0.333333 0.375969 1.0000\n O O6 1.0 0.666667 0.333333 0.6401710000000002 1.0000\n O O7 1.0 0.666667 0.333333 0.842951 1.0000\n F F1 1.0 0.3333329999999999 0.6666669999999999 0.975241 1.0000\n Co Co1 1.0 0.666667 0.333333 0.23662012000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "127e2839-2303-4a69-9fba-5c8bcc83e860", "mp_id": "mp-721707", "action_prompt": "Insert a Nh atom in the line between atoms at indices 60 and 21, and the inserted atom must be 1.48 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C12N16O12\n_chemical_formula_sum \"H24 C12 N16 O12\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C12N16O12Nh\n_chemical_formula_sum \"H24 C12 N16 O12 Nh1\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n Nh Nh1 1.0 0.07101738383999998 0.60887541256 0.20908590816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11baed42-63d7-4d4c-8dcf-e7132e64a1a8", "mp_id": "mp-756068", "action_prompt": "Insert a Rf atom in the line between atoms at indices 1 and 9, and the inserted atom must be 3.29 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4O4F12\n_chemical_formula_sum \"Li4 V4 O4 F12\"\n_cell_length_a 5.144357\n_cell_length_b 6.033028\n_cell_length_c 9.903223\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.570302 0.829921 0.13138 1.0000\n Li Li2 1.0 0.9296979999999999 0.17007899999999998 0.6313799999999999 1.0000\n Li Li3 1.0 0.070302 0.6700789999999998 0.8686199999999998 1.0000\n Li Li4 1.0 0.429698 0.32992099999999996 0.36862 1.0000\n V V1 1.0 0.690844 0.632983 0.5939149999999999 1.0000\n V V2 1.0 0.809156 0.3670169999999999 0.093915 1.0000\n V V3 1.0 0.190844 0.8670169999999998 0.406085 1.0000\n V V4 1.0 0.309156 0.13298299999999996 0.9060849999999999 1.0000\n O O1 1.0 0.62903 0.161542 0.022442 1.0000\n O O2 1.0 0.8709699999999999 0.838458 0.522442 1.0000\n O O3 1.0 0.12903 0.3384579999999999 0.977558 1.0000\n O O4 1.0 0.37097 0.661542 0.477558 1.0000\n F F1 1.0 0.50304 0.730966 0.7400939999999999 1.0000\n F F2 1.0 0.551608 0.49255099999999996 0.21206599999999998 1.0000\n F F3 1.0 0.712669 0.353232 0.507471 1.0000\n F F4 1.0 0.787331 0.646768 0.007470999999999999 1.0000\n F F5 1.0 0.948392 0.5074489999999999 0.712066 1.0000\n F F6 1.0 0.9969600000000001 0.269034 0.240094 1.0000\n F F7 1.0 0.0030399999999999997 0.7690339999999999 0.259906 1.0000\n F F8 1.0 0.051607999999999994 0.007448999999999998 0.787934 1.0000\n F F9 1.0 0.212669 0.14676799999999998 0.492529 1.0000\n F F10 1.0 0.287331 0.8532319999999997 0.992529 1.0000\n F F11 1.0 0.44839199999999996 0.992551 0.28793399999999997 1.0000\n F F12 1.0 0.49696 0.23096599999999995 0.759906 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4O4F12Rf\n_chemical_formula_sum \"Li4 V4 O4 F12 Rf1\"\n_cell_length_a 5.144357\n_cell_length_b 6.033028\n_cell_length_c 9.903223\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.570302 0.829921 0.13138 1.0000\n Li Li2 1.0 0.9296979999999999 0.17007899999999998 0.6313799999999999 1.0000\n Li Li3 1.0 0.070302 0.6700789999999998 0.8686199999999998 1.0000\n Li Li4 1.0 0.429698 0.32992099999999996 0.36862 1.0000\n V V1 1.0 0.690844 0.632983 0.5939149999999999 1.0000\n V V2 1.0 0.809156 0.3670169999999999 0.093915 1.0000\n V V3 1.0 0.190844 0.8670169999999998 0.406085 1.0000\n V V4 1.0 0.309156 0.13298299999999996 0.9060849999999999 1.0000\n O O1 1.0 0.62903 0.161542 0.022442 1.0000\n O O2 1.0 0.8709699999999999 0.838458 0.522442 1.0000\n O O3 1.0 0.12903 0.3384579999999999 0.977558 1.0000\n O O4 1.0 0.37097 0.661542 0.477558 1.0000\n F F1 1.0 0.50304 0.730966 0.7400939999999999 1.0000\n F F2 1.0 0.551608 0.49255099999999996 0.21206599999999998 1.0000\n F F3 1.0 0.712669 0.353232 0.507471 1.0000\n F F4 1.0 0.787331 0.646768 0.007470999999999999 1.0000\n F F5 1.0 0.948392 0.5074489999999999 0.712066 1.0000\n F F6 1.0 0.9969600000000001 0.269034 0.240094 1.0000\n F F7 1.0 0.0030399999999999997 0.7690339999999999 0.259906 1.0000\n F F8 1.0 0.051607999999999994 0.007448999999999998 0.787934 1.0000\n F F9 1.0 0.212669 0.14676799999999998 0.492529 1.0000\n F F10 1.0 0.287331 0.8532319999999997 0.992529 1.0000\n F F11 1.0 0.44839199999999996 0.992551 0.28793399999999997 1.0000\n F F12 1.0 0.49696 0.23096599999999995 0.759906 1.0000\n Rf Rf1 1.0 0.883479064 0.696093273 0.5456457939999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f1f5141-24d0-4ad0-96a3-70cb0d581b51", "mp_id": "mp-1246932", "action_prompt": "Insert a Rf atom in the line between atoms at indices 19 and 43, and the inserted atom must be 4.72 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba28Hf4N24\n_chemical_formula_sum \"Ba28 Hf4 N24\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba28Hf4N24Rf\n_chemical_formula_sum \"Ba28 Hf4 N24 Rf1\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n Rf Rf1 1.0 0.8155576880000001 0.5375810119999997 0.9259241039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b805cd8-7fb1-433d-b1aa-8ef360bf35c4", "mp_id": "mp-736701", "action_prompt": "Insert a At atom in the line between atoms at indices 34 and 9, and the inserted atom must be 8.29 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural P16Pt4I4O40\n_chemical_formula_sum \"P16 Pt4 I4 O40\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural P16Pt4I4O40At\n_chemical_formula_sum \"P16 Pt4 I4 O40 At1\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n At At1 1.0 0.12642328299999997 0.292833756 0.23089842600000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa3649a5-ee52-4188-a4c7-e20b86f511dd", "mp_id": "mp-2228606", "action_prompt": "Insert a Es atom in the line between atoms at indices 0 and 5, and the inserted atom must be 3.08 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2LaMgCu3O7\n_chemical_formula_sum \"Ba2 La1 Mg1 Cu3 O7\"\n_cell_length_a 3.79504055\n_cell_length_b 4.00857842\n_cell_length_c 14.63409685\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.4999999999999999 0.08332292 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.4999999999999999 0.78133836 1.0000\n La La1 1.0 0.4999999999999998 0.4999999999999999 0.52104479 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.27140299 1.0000\n Cu Cu1 1.0 0.0 0.0 0.9359178099999996 1.0000\n Cu Cu2 1.0 0.0 0.0 0.40916392999999984 1.0000\n Cu Cu3 1.0 0.0 0.0 0.64555932 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.40385603 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.6210246699999997 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.41743885 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.63460958 1.0000\n O O5 1.0 0.0 0.0 0.20504789999999992 1.0000\n O O6 1.0 0.0 0.0 0.80417855 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.9716503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2LaMgCu3O7Es\n_chemical_formula_sum \"Ba2 La1 Mg1 Cu3 O7 Es1\"\n_cell_length_a 3.79504055\n_cell_length_b 4.00857842\n_cell_length_c 14.63409685\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.4999999999999999 0.08332292 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.4999999999999999 0.78133836 1.0000\n La La1 1.0 0.4999999999999998 0.4999999999999999 0.52104479 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.27140299 1.0000\n Cu Cu1 1.0 0.0 0.0 0.9359178099999996 1.0000\n Cu Cu2 1.0 0.0 0.0 0.40916392999999984 1.0000\n Cu Cu3 1.0 0.0 0.0 0.64555932 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.40385603 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.6210246699999997 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.41743885 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.63460958 1.0000\n O O5 1.0 0.0 0.0 0.20504789999999992 1.0000\n O O6 1.0 0.0 0.0 0.80417855 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.9716503 1.0000\n Es Es1 1.0 0.2204999999999999 0.22049999999999995 0.2654680445899999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e2deac5-4626-4506-91c5-ec2d0c85a8ff", "mp_id": "mp-608551", "action_prompt": "Insert a Sr atom in the line between atoms at indices 2 and 14, and the inserted atom must be 2.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Al4Br16\n_chemical_formula_sum \"Ti2 Al4 Br16\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Al4Br16Sr\n_chemical_formula_sum \"Ti2 Al4 Br16 Sr1\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n Sr Sr1 1.0 0.66647672 0.6355698239999998 0.34905665599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b963dfd1-f3d1-4bdc-89fb-467d18e2d87c", "mp_id": "mp-1246724", "action_prompt": "Insert a Ho atom in the line between atoms at indices 4 and 20, and the inserted atom must be 1.77 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12W2N8\n_chemical_formula_sum \"K12 W2 N8\"\n_cell_length_a 8.235276\n_cell_length_b 8.235276\n_cell_length_c 6.767872\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.6789049999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.821095 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.321095 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.178905 1.0000\n K K5 1.0 0.203085 0.203085 0.4999999999999999 1.0000\n K K6 1.0 0.796915 0.796915 0.4999999999999999 1.0000\n K K7 1.0 0.703085 0.703085 0.0 1.0000\n K K8 1.0 0.296915 0.296915 0.0 1.0000\n K K9 1.0 0.796915 0.203085 0.4999999999999999 1.0000\n K K10 1.0 0.203085 0.796915 0.4999999999999999 1.0000\n K K11 1.0 0.296915 0.703085 0.0 1.0000\n K K12 1.0 0.703085 0.296915 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.303321 0.4999999999999999 0.346213 1.0000\n N N2 1.0 0.696679 0.4999999999999999 0.346213 1.0000\n N N3 1.0 0.8033210000000003 0.0 0.153787 1.0000\n N N4 1.0 0.196679 0.0 0.153787 1.0000\n N N5 1.0 0.4999999999999999 0.303321 0.6537869999999999 1.0000\n N N6 1.0 0.4999999999999999 0.696679 0.6537869999999999 1.0000\n N N7 1.0 0.0 0.8033210000000003 0.846213 1.0000\n N N8 1.0 0.0 0.196679 0.846213 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12W2N8Ho\n_chemical_formula_sum \"K12 W2 N8 Ho1\"\n_cell_length_a 8.235276\n_cell_length_b 8.235276\n_cell_length_c 6.767872\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.6789049999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.821095 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.321095 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.178905 1.0000\n K K5 1.0 0.203085 0.203085 0.4999999999999999 1.0000\n K K6 1.0 0.796915 0.796915 0.4999999999999999 1.0000\n K K7 1.0 0.703085 0.703085 0.0 1.0000\n K K8 1.0 0.296915 0.296915 0.0 1.0000\n K K9 1.0 0.796915 0.203085 0.4999999999999999 1.0000\n K K10 1.0 0.203085 0.796915 0.4999999999999999 1.0000\n K K11 1.0 0.296915 0.703085 0.0 1.0000\n K K12 1.0 0.703085 0.296915 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.303321 0.4999999999999999 0.346213 1.0000\n N N2 1.0 0.696679 0.4999999999999999 0.346213 1.0000\n N N3 1.0 0.8033210000000003 0.0 0.153787 1.0000\n N N4 1.0 0.196679 0.0 0.153787 1.0000\n N N5 1.0 0.4999999999999999 0.303321 0.6537869999999999 1.0000\n N N6 1.0 0.4999999999999999 0.696679 0.6537869999999999 1.0000\n N N7 1.0 0.0 0.8033210000000003 0.846213 1.0000\n N N8 1.0 0.0 0.196679 0.846213 1.0000\n Ho Ho1 1.0 0.14033173499999996 0.38855792400000005 0.606979817 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a39c5b17-4ca0-4df5-836e-563316bbf495", "mp_id": "mp-1207481", "action_prompt": "Insert a Tc atom in the line between atoms at indices 15 and 7, and the inserted atom must be 5.23 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn3SbAs2Pb3O14\n_chemical_formula_sum \"Zn3 Sb1 As2 Pb3 O14\"\n_cell_length_a 8.67683789\n_cell_length_b 8.67683789\n_cell_length_c 5.38009\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.23719200000000001 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 2.559049825984836e-17 0.2371919999999999 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.7628079999999999 0.7628079999999997 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.3333329999999998 0.6666669999999997 0.53777 1.0000\n As As2 1.0 0.666667 0.3333329999999998 0.46223 1.0000\n Pb Pb1 1.0 0.6046750000000002 0.0 0.0 1.0000\n Pb Pb2 1.0 0.0 0.604675 0.0 1.0000\n Pb Pb3 1.0 0.395325 0.3953249999999998 0.0 1.0000\n O O1 1.0 0.12504599999999993 0.21745599999999993 0.214334 1.0000\n O O2 1.0 0.782544 0.90759 0.214334 1.0000\n O O3 1.0 0.217456 0.125046 0.785666 1.0000\n O O4 1.0 0.09241000000000002 0.874954 0.214334 1.0000\n O O5 1.0 0.9075899999999999 0.7825439999999998 0.785666 1.0000\n O O6 1.0 0.8749540000000003 0.09241 0.785666 1.0000\n O O7 1.0 0.45861 0.196179 0.332895 1.0000\n O O8 1.0 0.8038209999999999 0.2624309999999999 0.332895 1.0000\n O O9 1.0 0.19617899999999985 0.45860999999999985 0.667105 1.0000\n O O10 1.0 0.7375689999999999 0.54139 0.332895 1.0000\n O O11 1.0 0.262431 0.803821 0.667105 1.0000\n O O12 1.0 0.5413899999999998 0.7375689999999998 0.667105 1.0000\n O O13 1.0 0.3333329999999998 0.6666669999999997 0.21920100000000003 1.0000\n O O14 1.0 0.666667 0.3333329999999998 0.780799 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn3SbAs2Pb3O14Tc\n_chemical_formula_sum \"Zn3 Sb1 As2 Pb3 O14 Tc1\"\n_cell_length_a 8.67683789\n_cell_length_b 8.67683789\n_cell_length_c 5.38009\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.23719200000000001 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 2.559049825984836e-17 0.2371919999999999 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.7628079999999999 0.7628079999999997 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.3333329999999998 0.6666669999999997 0.53777 1.0000\n As As2 1.0 0.666667 0.3333329999999998 0.46223 1.0000\n Pb Pb1 1.0 0.6046750000000002 0.0 0.0 1.0000\n Pb Pb2 1.0 0.0 0.604675 0.0 1.0000\n Pb Pb3 1.0 0.395325 0.3953249999999998 0.0 1.0000\n O O1 1.0 0.12504599999999993 0.21745599999999993 0.214334 1.0000\n O O2 1.0 0.782544 0.90759 0.214334 1.0000\n O O3 1.0 0.217456 0.125046 0.785666 1.0000\n O O4 1.0 0.09241000000000002 0.874954 0.214334 1.0000\n O O5 1.0 0.9075899999999999 0.7825439999999998 0.785666 1.0000\n O O6 1.0 0.8749540000000003 0.09241 0.785666 1.0000\n O O7 1.0 0.45861 0.196179 0.332895 1.0000\n O O8 1.0 0.8038209999999999 0.2624309999999999 0.332895 1.0000\n O O9 1.0 0.19617899999999985 0.45860999999999985 0.667105 1.0000\n O O10 1.0 0.7375689999999999 0.54139 0.332895 1.0000\n O O11 1.0 0.262431 0.803821 0.667105 1.0000\n O O12 1.0 0.5413899999999998 0.7375689999999998 0.667105 1.0000\n O O13 1.0 0.3333329999999998 0.6666669999999997 0.21920100000000003 1.0000\n O O14 1.0 0.666667 0.3333329999999998 0.780799 1.0000\n Tc Tc1 1.0 0.10364585999999994 0.5123549039999999 0.07523426999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f735794-a708-4607-a472-4ce0564ef558", "mp_id": "mp-554704", "action_prompt": "Insert a Kr atom in the line between atoms at indices 24 and 10, and the inserted atom must be 2.19 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4P4H4O20\n_chemical_formula_sum \"Ti4 P4 H4 O20\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4P4H4O20Kr\n_chemical_formula_sum \"Ti4 P4 H4 O20 Kr1\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n Kr Kr1 1.0 0.6268269600000002 0.40425664 0.11474068000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "249a7570-d1a7-4384-ba4f-aacc7e74d18c", "mp_id": "mp-774789", "action_prompt": "Insert a Er atom in the line between atoms at indices 25 and 0, and the inserted atom must be 1.53 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32Er\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32 Er1\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n Er Er1 1.0 0.4954635200000001 0.4408171679999999 0.8592386799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "908aa8e0-14de-4ad6-a73f-3f6239653f3c", "mp_id": "mp-1223525", "action_prompt": "Insert a Sg atom in the line between atoms at indices 7 and 1, and the inserted atom must be 4.42 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLa7Cu4O16\n_chemical_formula_sum \"K1 La7 Cu4 O16\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLa7Cu4O16Sg\n_chemical_formula_sum \"K1 La7 Cu4 O16 Sg1\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n Sg Sg1 1.0 0.4586633319999998 0.6491633320000001 0.19049999999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b67dd5d4-2119-473c-b88f-d05456937f09", "mp_id": "mp-1211239", "action_prompt": "Insert a F atom in the line between atoms at indices 47 and 37, and the inserted atom must be 1.42 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4S6O40\n_chemical_formula_sum \"Nd4 S6 O40\"\n_cell_length_a 6.92283015\n_cell_length_b 6.92283015\n_cell_length_c 20.06569612\n_cell_angle_alpha 81.47478249\n_cell_angle_beta 81.47478249\n_cell_angle_gamma 60.71262649000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.819471 0.842821 0.392025 1.0000\n Nd Nd2 1.0 0.18052900000000008 0.157179 0.607975 1.0000\n Nd Nd3 1.0 0.15717900000000007 0.180529 0.10797499999999999 1.0000\n Nd Nd4 1.0 0.8428210000000003 0.819471 0.892025 1.0000\n S S1 1.0 0.7747530000000001 0.8071950000000001 0.07935 1.0000\n S S2 1.0 0.225247 0.192805 0.92065 1.0000\n S S3 1.0 0.192805 0.225247 0.4206500000000001 1.0000\n S S4 1.0 0.8071949999999999 0.7747530000000001 0.57935 1.0000\n S S5 1.0 0.740185 0.259815 0.25 1.0000\n S S6 1.0 0.259815 0.740185 0.75 1.0000\n O O1 1.0 0.35027699999999995 0.279461 0.18131 1.0000\n O O2 1.0 0.649723 0.720539 0.8186900000000001 1.0000\n O O3 1.0 0.720539 0.649723 0.31869 1.0000\n O O4 1.0 0.2794609999999999 0.350277 0.68131 1.0000\n O O5 1.0 0.37537 0.373689 0.079075 1.0000\n O O6 1.0 0.6246300000000004 0.6263110000000002 0.920925 1.0000\n O O7 1.0 0.626311 0.62463 0.420925 1.0000\n O O8 1.0 0.373689 0.37537 0.579075 1.0000\n O O9 1.0 0.5330819999999998 0.8896530000000001 0.09568 1.0000\n O O10 1.0 0.46691799999999994 0.110347 0.90432 1.0000\n O O11 1.0 0.11034699999999999 0.466918 0.40432 1.0000\n O O12 1.0 0.8896530000000005 0.5330819999999998 0.59568 1.0000\n O O13 1.0 0.8241700000000001 0.865091 0.006849999999999999 1.0000\n O O14 1.0 0.17583 0.134909 0.99315 1.0000\n O O15 1.0 0.13490900000000003 0.17583 0.4931499999999999 1.0000\n O O16 1.0 0.865091 0.82417 0.50685 1.0000\n O O17 1.0 0.587416 0.370461 0.193462 1.0000\n O O18 1.0 0.41258399999999995 0.629539 0.806538 1.0000\n O O19 1.0 0.6295389999999998 0.412584 0.306538 1.0000\n O O20 1.0 0.370461 0.587416 0.693462 1.0000\n O O21 1.0 0.8464569999999999 0.915376 0.12329299999999999 1.0000\n O O22 1.0 0.15354299999999999 0.08462400000000003 0.876707 1.0000\n O O23 1.0 0.08462400000000005 0.15354300000000004 0.376707 1.0000\n O O24 1.0 0.915376 0.8464569999999999 0.623293 1.0000\n O O25 1.0 0.43549099999999996 0.10541800000000001 0.405288 1.0000\n O O26 1.0 0.564509 0.8945820000000001 0.594712 1.0000\n O O27 1.0 0.894582 0.564509 0.094712 1.0000\n O O28 1.0 0.10541800000000008 0.435491 0.9052879999999999 1.0000\n O O29 1.0 0.18313199999999996 0.806899 0.148487 1.0000\n O O30 1.0 0.816868 0.19310099999999997 0.8515130000000001 1.0000\n O O31 1.0 0.19310099999999997 0.8168680000000001 0.351513 1.0000\n O O32 1.0 0.806899 0.18313200000000004 0.648487 1.0000\n O O33 1.0 0.719575 0.296786 0.415004 1.0000\n O O34 1.0 0.280425 0.703214 0.584996 1.0000\n O O35 1.0 0.703214 0.280425 0.084996 1.0000\n O O36 1.0 0.296786 0.719575 0.915004 1.0000\n O O37 1.0 0.760207 0.041812 0.277982 1.0000\n O O38 1.0 0.23979299999999995 0.958188 0.722018 1.0000\n O O39 1.0 0.958188 0.23979300000000003 0.22201800000000002 1.0000\n O O40 1.0 0.041812000000000044 0.760207 0.777982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4S6O40F\n_chemical_formula_sum \"Nd4 S6 O40 F1\"\n_cell_length_a 6.92283015\n_cell_length_b 6.92283015\n_cell_length_c 20.06569612\n_cell_angle_alpha 81.47478249\n_cell_angle_beta 81.47478249\n_cell_angle_gamma 60.71262649000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.819471 0.842821 0.392025 1.0000\n Nd Nd2 1.0 0.18052900000000008 0.157179 0.607975 1.0000\n Nd Nd3 1.0 0.15717900000000007 0.180529 0.10797499999999999 1.0000\n Nd Nd4 1.0 0.8428210000000003 0.819471 0.892025 1.0000\n S S1 1.0 0.7747530000000001 0.8071950000000001 0.07935 1.0000\n S S2 1.0 0.225247 0.192805 0.92065 1.0000\n S S3 1.0 0.192805 0.225247 0.4206500000000001 1.0000\n S S4 1.0 0.8071949999999999 0.7747530000000001 0.57935 1.0000\n S S5 1.0 0.740185 0.259815 0.25 1.0000\n S S6 1.0 0.259815 0.740185 0.75 1.0000\n O O1 1.0 0.35027699999999995 0.279461 0.18131 1.0000\n O O2 1.0 0.649723 0.720539 0.8186900000000001 1.0000\n O O3 1.0 0.720539 0.649723 0.31869 1.0000\n O O4 1.0 0.2794609999999999 0.350277 0.68131 1.0000\n O O5 1.0 0.37537 0.373689 0.079075 1.0000\n O O6 1.0 0.6246300000000004 0.6263110000000002 0.920925 1.0000\n O O7 1.0 0.626311 0.62463 0.420925 1.0000\n O O8 1.0 0.373689 0.37537 0.579075 1.0000\n O O9 1.0 0.5330819999999998 0.8896530000000001 0.09568 1.0000\n O O10 1.0 0.46691799999999994 0.110347 0.90432 1.0000\n O O11 1.0 0.11034699999999999 0.466918 0.40432 1.0000\n O O12 1.0 0.8896530000000005 0.5330819999999998 0.59568 1.0000\n O O13 1.0 0.8241700000000001 0.865091 0.006849999999999999 1.0000\n O O14 1.0 0.17583 0.134909 0.99315 1.0000\n O O15 1.0 0.13490900000000003 0.17583 0.4931499999999999 1.0000\n O O16 1.0 0.865091 0.82417 0.50685 1.0000\n O O17 1.0 0.587416 0.370461 0.193462 1.0000\n O O18 1.0 0.41258399999999995 0.629539 0.806538 1.0000\n O O19 1.0 0.6295389999999998 0.412584 0.306538 1.0000\n O O20 1.0 0.370461 0.587416 0.693462 1.0000\n O O21 1.0 0.8464569999999999 0.915376 0.12329299999999999 1.0000\n O O22 1.0 0.15354299999999999 0.08462400000000003 0.876707 1.0000\n O O23 1.0 0.08462400000000005 0.15354300000000004 0.376707 1.0000\n O O24 1.0 0.915376 0.8464569999999999 0.623293 1.0000\n O O25 1.0 0.43549099999999996 0.10541800000000001 0.405288 1.0000\n O O26 1.0 0.564509 0.8945820000000001 0.594712 1.0000\n O O27 1.0 0.894582 0.564509 0.094712 1.0000\n O O28 1.0 0.10541800000000008 0.435491 0.9052879999999999 1.0000\n O O29 1.0 0.18313199999999996 0.806899 0.148487 1.0000\n O O30 1.0 0.816868 0.19310099999999997 0.8515130000000001 1.0000\n O O31 1.0 0.19310099999999997 0.8168680000000001 0.351513 1.0000\n O O32 1.0 0.806899 0.18313200000000004 0.648487 1.0000\n O O33 1.0 0.719575 0.296786 0.415004 1.0000\n O O34 1.0 0.280425 0.703214 0.584996 1.0000\n O O35 1.0 0.703214 0.280425 0.084996 1.0000\n O O36 1.0 0.296786 0.719575 0.915004 1.0000\n O O37 1.0 0.760207 0.041812 0.277982 1.0000\n O O38 1.0 0.23979299999999995 0.958188 0.722018 1.0000\n O O39 1.0 0.958188 0.23979300000000003 0.22201800000000002 1.0000\n O O40 1.0 0.041812000000000044 0.760207 0.777982 1.0000\n F F1 1.0 0.2021679999999999 0.81183284 0.7733336000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4fc98a1-06cf-488e-a2b2-1697c618b635", "mp_id": "mp-995217", "action_prompt": "Insert a Pa atom in the line between atoms at indices 16 and 15, and the inserted atom must be 1.20 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8C12\n_chemical_formula_sum \"H8 C12\"\n_cell_length_a 7.1561848\n_cell_length_b 7.1561848\n_cell_length_c 3.84354944\n_cell_angle_alpha 82.92134499\n_cell_angle_beta 82.92134499\n_cell_angle_gamma 106.46795645999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.55549112 0.69537308 0.77912497 1.0000\n H H2 1.0 0.30462692 0.44450888 0.72087503 1.0000\n H H3 1.0 0.44450888 0.30462692 0.22087503 1.0000\n H H4 1.0 0.69537308 0.55549112 0.27912497 1.0000\n H H5 1.0 0.8367924900000001 0.9757239900000002 0.49535201 1.0000\n H H6 1.0 0.024276010000000025 0.16320751000000006 0.00464799 1.0000\n H H7 1.0 0.16320750999999997 0.02427601 0.50464799 1.0000\n H H8 1.0 0.9757239899999998 0.8367924899999999 0.9953520100000003 1.0000\n C C1 1.0 0.33496427000000006 0.8354408900000002 0.66493574 1.0000\n C C2 1.0 0.16455911 0.66503573 0.83506426 1.0000\n C C3 1.0 0.6650357299999999 0.16455911 0.33506426 1.0000\n C C4 1.0 0.8354408899999999 0.3349642700000001 0.16493574000000008 1.0000\n C C5 1.0 0.52891485 0.82728833 0.65233036 1.0000\n C C6 1.0 0.17271167 0.47108515 0.84766964 1.0000\n C C7 1.0 0.47108514999999995 0.17271166999999998 0.34766964000000017 1.0000\n C C8 1.0 0.8272883299999999 0.52891485 0.15233036 1.0000\n C C9 1.0 0.6892698300000001 0.9873931800000002 0.49153487 1.0000\n C C10 1.0 0.01260682000000003 0.31073017000000014 0.00846513 1.0000\n C C11 1.0 0.31073016999999997 0.012606819999999979 0.5084651300000003 1.0000\n C C12 1.0 0.98739318 0.6892698300000002 0.9915348700000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8C12Pa\n_chemical_formula_sum \"H8 C12 Pa1\"\n_cell_length_a 7.1561848\n_cell_length_b 7.1561848\n_cell_length_c 3.84354944\n_cell_angle_alpha 82.92134499\n_cell_angle_beta 82.92134499\n_cell_angle_gamma 106.46795645999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.55549112 0.69537308 0.77912497 1.0000\n H H2 1.0 0.30462692 0.44450888 0.72087503 1.0000\n H H3 1.0 0.44450888 0.30462692 0.22087503 1.0000\n H H4 1.0 0.69537308 0.55549112 0.27912497 1.0000\n H H5 1.0 0.8367924900000001 0.9757239900000002 0.49535201 1.0000\n H H6 1.0 0.024276010000000025 0.16320751000000006 0.00464799 1.0000\n H H7 1.0 0.16320750999999997 0.02427601 0.50464799 1.0000\n H H8 1.0 0.9757239899999998 0.8367924899999999 0.9953520100000003 1.0000\n C C1 1.0 0.33496427000000006 0.8354408900000002 0.66493574 1.0000\n C C2 1.0 0.16455911 0.66503573 0.83506426 1.0000\n C C3 1.0 0.6650357299999999 0.16455911 0.33506426 1.0000\n C C4 1.0 0.8354408899999999 0.3349642700000001 0.16493574000000008 1.0000\n C C5 1.0 0.52891485 0.82728833 0.65233036 1.0000\n C C6 1.0 0.17271167 0.47108515 0.84766964 1.0000\n C C7 1.0 0.47108514999999995 0.17271166999999998 0.34766964000000017 1.0000\n C C8 1.0 0.8272883299999999 0.52891485 0.15233036 1.0000\n C C9 1.0 0.6892698300000001 0.9873931800000002 0.49153487 1.0000\n C C10 1.0 0.01260682000000003 0.31073017000000014 0.00846513 1.0000\n C C11 1.0 0.31073016999999997 0.012606819999999979 0.5084651300000003 1.0000\n C C12 1.0 0.98739318 0.6892698300000002 0.9915348700000003 1.0000\n Pa Pa1 1.0 0.7308133984999999 0.8493912026700001 0.38943431249000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9743b11c-ab04-47ac-a61e-263fe5ec7f7c", "mp_id": "mp-24123", "action_prompt": "Insert a Am atom in the line between atoms at indices 2 and 9, and the inserted atom must be 1.76 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2B12H12\n_chemical_formula_sum \"Rb2 B12 H12\"\n_cell_length_a 7.69311963\n_cell_length_b 7.69311963\n_cell_length_c 7.69311963\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25000000000000006 0.2499999999999999 0.25 1.0000\n Rb Rb2 1.0 0.75 0.75 0.7500000000000002 1.0000\n B B1 1.0 0.2135495800000001 0.7864504199999997 0.05076027 1.0000\n B B2 1.0 0.05076027000000013 0.9492397299999996 0.21354958000000004 1.0000\n B B3 1.0 0.78645042 0.05076026999999998 0.21354958000000004 1.0000\n B B4 1.0 0.9492397300000002 0.7864504199999997 0.21354958000000004 1.0000\n B B5 1.0 0.21354957999999993 0.9492397299999997 0.7864504200000002 1.0000\n B B6 1.0 0.050760270000000246 0.7864504199999997 0.94923973 1.0000\n B B7 1.0 0.21354957999999996 0.050760269999999996 0.94923973 1.0000\n B B8 1.0 0.0507602699999999 0.2135495799999999 0.7864504200000002 1.0000\n B B9 1.0 0.94923973 0.2135495799999999 0.05076027 1.0000\n B B10 1.0 0.7864504200000002 0.21354957999999988 0.94923973 1.0000\n B B11 1.0 0.9492397299999997 0.05076026999999996 0.7864504200000002 1.0000\n B B12 1.0 0.7864504200000002 0.9492397299999996 0.05076027 1.0000\n H H1 1.0 0.08814432000000004 0.9118556799999997 0.36469206 1.0000\n H H2 1.0 0.36469205999999993 0.63530794 0.08814432 1.0000\n H H3 1.0 0.63530794 0.08814431999999994 0.36469206 1.0000\n H H4 1.0 0.91185568 0.63530794 0.36469206 1.0000\n H H5 1.0 0.36469206000000004 0.9118556799999997 0.63530794 1.0000\n H H6 1.0 0.08814431999999993 0.63530794 0.91185568 1.0000\n H H7 1.0 0.36469206 0.08814431999999996 0.91185568 1.0000\n H H8 1.0 0.08814432000000012 0.36469205999999976 0.63530794 1.0000\n H H9 1.0 0.91185568 0.3646920599999998 0.08814432 1.0000\n H H10 1.0 0.63530794 0.36469205999999976 0.91185568 1.0000\n H H11 1.0 0.9118556799999998 0.08814431999999996 0.63530794 1.0000\n H H12 1.0 0.63530794 0.9118556799999997 0.08814432 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2B12H12Am\n_chemical_formula_sum \"Rb2 B12 H12 Am1\"\n_cell_length_a 7.69311963\n_cell_length_b 7.69311963\n_cell_length_c 7.69311963\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25000000000000006 0.2499999999999999 0.25 1.0000\n Rb Rb2 1.0 0.75 0.75 0.7500000000000002 1.0000\n B B1 1.0 0.2135495800000001 0.7864504199999997 0.05076027 1.0000\n B B2 1.0 0.05076027000000013 0.9492397299999996 0.21354958000000004 1.0000\n B B3 1.0 0.78645042 0.05076026999999998 0.21354958000000004 1.0000\n B B4 1.0 0.9492397300000002 0.7864504199999997 0.21354958000000004 1.0000\n B B5 1.0 0.21354957999999993 0.9492397299999997 0.7864504200000002 1.0000\n B B6 1.0 0.050760270000000246 0.7864504199999997 0.94923973 1.0000\n B B7 1.0 0.21354957999999996 0.050760269999999996 0.94923973 1.0000\n B B8 1.0 0.0507602699999999 0.2135495799999999 0.7864504200000002 1.0000\n B B9 1.0 0.94923973 0.2135495799999999 0.05076027 1.0000\n B B10 1.0 0.7864504200000002 0.21354957999999988 0.94923973 1.0000\n B B11 1.0 0.9492397299999997 0.05076026999999996 0.7864504200000002 1.0000\n B B12 1.0 0.7864504200000002 0.9492397299999996 0.05076027 1.0000\n H H1 1.0 0.08814432000000004 0.9118556799999997 0.36469206 1.0000\n H H2 1.0 0.36469205999999993 0.63530794 0.08814432 1.0000\n H H3 1.0 0.63530794 0.08814431999999994 0.36469206 1.0000\n H H4 1.0 0.91185568 0.63530794 0.36469206 1.0000\n H H5 1.0 0.36469206000000004 0.9118556799999997 0.63530794 1.0000\n H H6 1.0 0.08814431999999993 0.63530794 0.91185568 1.0000\n H H7 1.0 0.36469206 0.08814431999999996 0.91185568 1.0000\n H H8 1.0 0.08814432000000012 0.36469205999999976 0.63530794 1.0000\n H H9 1.0 0.91185568 0.3646920599999998 0.08814432 1.0000\n H H10 1.0 0.63530794 0.36469205999999976 0.91185568 1.0000\n H H11 1.0 0.9118556799999998 0.08814431999999996 0.63530794 1.0000\n H H12 1.0 0.63530794 0.9118556799999997 0.08814432 1.0000\n Am Am1 1.0 0.15803842529000015 0.5910912335599997 0.30163061115000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "988cf561-6348-4368-8a30-11014f3ffbe4", "mp_id": "mp-849460", "action_prompt": "Insert a Zr atom in the line between atoms at indices 22 and 20, and the inserted atom must be 0.59 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8O4F12\n_chemical_formula_sum \"Mn8 O4 F12\"\n_cell_length_a 4.769088\n_cell_length_b 5.7096\n_cell_length_c 11.04172549\n_cell_angle_alpha 82.82142872999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.532338 0.73977 0.266732 1.0000\n Mn Mn4 1.0 0.4676620000000001 0.26023 0.733268 1.0000\n Mn Mn5 1.0 0.032338 0.26023 0.23326800000000003 1.0000\n Mn Mn6 1.0 0.0 0.5 0.49999999999999994 1.0000\n Mn Mn7 1.0 0.9676620000000001 0.73977 0.766732 1.0000\n Mn Mn8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7966590000000001 0.735997 0.9381400000000001 1.0000\n O O2 1.0 0.703341 0.735997 0.43814 1.0000\n O O3 1.0 0.296659 0.26400299999999993 0.5618600000000001 1.0000\n O O4 1.0 0.203341 0.264003 0.06186000000000001 1.0000\n F F1 1.0 0.8006390000000001 0.23669099999999998 0.41326 1.0000\n F F2 1.0 0.8155500000000002 0.464481 0.6739500000000002 1.0000\n F F3 1.0 0.807107 0.974122 0.168573 1.0000\n F F4 1.0 0.68445 0.464481 0.17395 1.0000\n F F5 1.0 0.699361 0.23669099999999998 0.91326 1.0000\n F F6 1.0 0.6928930000000002 0.974122 0.668573 1.0000\n F F7 1.0 0.31555 0.535519 0.8260500000000001 1.0000\n F F8 1.0 0.300639 0.7633090000000001 0.08674 1.0000\n F F9 1.0 0.307107 0.025877999999999995 0.3314270000000001 1.0000\n F F10 1.0 0.192893 0.025877999999999995 0.831427 1.0000\n F F11 1.0 0.18445 0.535519 0.32605 1.0000\n F F12 1.0 0.199361 0.7633090000000001 0.5867400000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8O4F12Zr\n_chemical_formula_sum \"Mn8 O4 F12 Zr1\"\n_cell_length_a 4.769088\n_cell_length_b 5.7096\n_cell_length_c 11.04172549\n_cell_angle_alpha 82.82142872999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.532338 0.73977 0.266732 1.0000\n Mn Mn4 1.0 0.4676620000000001 0.26023 0.733268 1.0000\n Mn Mn5 1.0 0.032338 0.26023 0.23326800000000003 1.0000\n Mn Mn6 1.0 0.0 0.5 0.49999999999999994 1.0000\n Mn Mn7 1.0 0.9676620000000001 0.73977 0.766732 1.0000\n Mn Mn8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7966590000000001 0.735997 0.9381400000000001 1.0000\n O O2 1.0 0.703341 0.735997 0.43814 1.0000\n O O3 1.0 0.296659 0.26400299999999993 0.5618600000000001 1.0000\n O O4 1.0 0.203341 0.264003 0.06186000000000001 1.0000\n F F1 1.0 0.8006390000000001 0.23669099999999998 0.41326 1.0000\n F F2 1.0 0.8155500000000002 0.464481 0.6739500000000002 1.0000\n F F3 1.0 0.807107 0.974122 0.168573 1.0000\n F F4 1.0 0.68445 0.464481 0.17395 1.0000\n F F5 1.0 0.699361 0.23669099999999998 0.91326 1.0000\n F F6 1.0 0.6928930000000002 0.974122 0.668573 1.0000\n F F7 1.0 0.31555 0.535519 0.8260500000000001 1.0000\n F F8 1.0 0.300639 0.7633090000000001 0.08674 1.0000\n F F9 1.0 0.307107 0.025877999999999995 0.3314270000000001 1.0000\n F F10 1.0 0.192893 0.025877999999999995 0.831427 1.0000\n F F11 1.0 0.18445 0.535519 0.32605 1.0000\n F F12 1.0 0.199361 0.7633090000000001 0.5867400000000002 1.0000\n Zr Zr1 1.0 0.2089814 0.43359079999999994 0.32712540000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26ef8ad9-8387-43be-8e64-e6defa6b0be4", "mp_id": "mp-1219829", "action_prompt": "Insert a Sg atom in the line between atoms at indices 6 and 4, and the inserted atom must be 1.31 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re2S16N2O4\n_chemical_formula_sum \"Re2 S16 N2 O4\"\n_cell_length_a 7.860381\n_cell_length_b 8.74623012\n_cell_length_c 10.20727706\n_cell_angle_alpha 83.87596624\n_cell_angle_beta 77.61601136000002\n_cell_angle_gamma 78.20883059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.10482900000000005 0.907662 0.887479 1.0000\n Re Re2 1.0 0.895171 0.092338 0.112521 1.0000\n S S1 1.0 0.11892 0.709201 0.23992400000000003 1.0000\n S S2 1.0 0.88108 0.290799 0.760076 1.0000\n S S3 1.0 0.440875 0.606447 0.713991 1.0000\n S S4 1.0 0.559125 0.393553 0.286009 1.0000\n S S5 1.0 0.989998 0.933244 0.283246 1.0000\n S S6 1.0 0.010002000000000007 0.066756 0.716754 1.0000\n S S7 1.0 0.3991609999999999 0.802144 0.821465 1.0000\n S S8 1.0 0.6008390000000003 0.19785599999999995 0.178535 1.0000\n S S9 1.0 0.19039199999999998 0.09344500000000001 0.981254 1.0000\n S S10 1.0 0.809608 0.906555 0.018746 1.0000\n S S11 1.0 0.01659100000000006 0.7002479999999996 0.780372 1.0000\n S S12 1.0 0.9834090000000005 0.299752 0.219628 1.0000\n S S13 1.0 0.22239400000000006 0.6418069999999997 0.625262 1.0000\n S S14 1.0 0.777606 0.35819299999999993 0.374738 1.0000\n S S15 1.0 0.13583099999999998 0.660319 0.051033 1.0000\n S S16 1.0 0.864169 0.33968099999999996 0.948967 1.0000\n N N1 1.0 0.32587899999999975 0.19265299999999996 0.969995 1.0000\n N N2 1.0 0.674121 0.807347 0.030005 1.0000\n O O1 1.0 0.5762040000000002 0.077419 0.616899 1.0000\n O O2 1.0 0.423796 0.922581 0.383101 1.0000\n O O3 1.0 0.456873 0.19324799999999998 0.613314 1.0000\n O O4 1.0 0.543127 0.806752 0.386686 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re2S16N2O4Sg\n_chemical_formula_sum \"Re2 S16 N2 O4 Sg1\"\n_cell_length_a 7.860381\n_cell_length_b 8.74623012\n_cell_length_c 10.20727706\n_cell_angle_alpha 83.87596624\n_cell_angle_beta 77.61601136000002\n_cell_angle_gamma 78.20883059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.10482900000000005 0.907662 0.887479 1.0000\n Re Re2 1.0 0.895171 0.092338 0.112521 1.0000\n S S1 1.0 0.11892 0.709201 0.23992400000000003 1.0000\n S S2 1.0 0.88108 0.290799 0.760076 1.0000\n S S3 1.0 0.440875 0.606447 0.713991 1.0000\n S S4 1.0 0.559125 0.393553 0.286009 1.0000\n S S5 1.0 0.989998 0.933244 0.283246 1.0000\n S S6 1.0 0.010002000000000007 0.066756 0.716754 1.0000\n S S7 1.0 0.3991609999999999 0.802144 0.821465 1.0000\n S S8 1.0 0.6008390000000003 0.19785599999999995 0.178535 1.0000\n S S9 1.0 0.19039199999999998 0.09344500000000001 0.981254 1.0000\n S S10 1.0 0.809608 0.906555 0.018746 1.0000\n S S11 1.0 0.01659100000000006 0.7002479999999996 0.780372 1.0000\n S S12 1.0 0.9834090000000005 0.299752 0.219628 1.0000\n S S13 1.0 0.22239400000000006 0.6418069999999997 0.625262 1.0000\n S S14 1.0 0.777606 0.35819299999999993 0.374738 1.0000\n S S15 1.0 0.13583099999999998 0.660319 0.051033 1.0000\n S S16 1.0 0.864169 0.33968099999999996 0.948967 1.0000\n N N1 1.0 0.32587899999999975 0.19265299999999996 0.969995 1.0000\n N N2 1.0 0.674121 0.807347 0.030005 1.0000\n O O1 1.0 0.5762040000000002 0.077419 0.616899 1.0000\n O O2 1.0 0.423796 0.922581 0.383101 1.0000\n O O3 1.0 0.456873 0.19324799999999998 0.613314 1.0000\n O O4 1.0 0.543127 0.806752 0.386686 1.0000\n Sg Sg1 1.0 0.8768786620000002 0.865923818 0.37197947000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "526bcb72-7a76-4241-b4c2-9d7f6b038a4f", "mp_id": "mp-504385", "action_prompt": "Insert a Co atom in the line between atoms at indices 62 and 73, and the inserted atom must be 4.51 angstrom from atom at 62 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe8P12O48\n_chemical_formula_sum \"Li12 Fe8 P12 O48\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe8P12O48Co\n_chemical_formula_sum \"Li12 Fe8 P12 O48 Co1\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n Co Co1 1.0 0.10160139300000001 0.3637245310000001 0.5250972479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90b20df8-11e1-46e7-9603-296fd7c54ff1", "mp_id": "mp-726253", "action_prompt": "Insert a Sg atom in the line between atoms at indices 13 and 5, and the inserted atom must be 0.77 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbLi3S2O9\n_chemical_formula_sum \"Rb1 Li3 S2 O9\"\n_cell_length_a 5.101571\n_cell_length_b 5.4161261099999995\n_cell_length_c 8.52957509\n_cell_angle_alpha 105.94489701\n_cell_angle_beta 89.59822111\n_cell_angle_gamma 91.66368745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9764370000000001 0.037017 0.037647 1.0000\n Li Li1 1.0 0.491967 0.18917 0.3736089999999999 1.0000\n Li Li2 1.0 0.988196 0.565402 0.370555 1.0000\n Li Li3 1.0 0.522084 0.401401 0.772968 1.0000\n S S1 1.0 0.995383 0.16973300000000005 0.569561 1.0000\n S S2 1.0 0.49168600000000007 0.5833560000000001 0.161332 1.0000\n O O1 1.0 0.10976600000000002 0.247801 0.422313 1.0000\n O O2 1.0 0.006179999999999997 0.8845200000000001 0.53596 1.0000\n O O3 1.0 0.20889 0.658458 0.761912 1.0000\n O O4 1.0 0.705157 0.243913 0.579755 1.0000\n O O5 1.0 0.627929 0.473402 0.28065 1.0000\n O O6 1.0 0.587691 0.4485680000000001 0.9942609999999998 1.0000\n O O7 1.0 0.203898 0.5399 0.170381 1.0000\n O O8 1.0 0.553581 0.864281 0.196294 1.0000\n O O9 1.0 0.428757 0.769179 0.748003 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbLi3S2O9Sg\n_chemical_formula_sum \"Rb1 Li3 S2 O9 Sg1\"\n_cell_length_a 5.101571\n_cell_length_b 5.4161261099999995\n_cell_length_c 8.52957509\n_cell_angle_alpha 105.94489701\n_cell_angle_beta 89.59822111\n_cell_angle_gamma 91.66368745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9764370000000001 0.037017 0.037647 1.0000\n Li Li1 1.0 0.491967 0.18917 0.3736089999999999 1.0000\n Li Li2 1.0 0.988196 0.565402 0.370555 1.0000\n Li Li3 1.0 0.522084 0.401401 0.772968 1.0000\n S S1 1.0 0.995383 0.16973300000000005 0.569561 1.0000\n S S2 1.0 0.49168600000000007 0.5833560000000001 0.161332 1.0000\n O O1 1.0 0.10976600000000002 0.247801 0.422313 1.0000\n O O2 1.0 0.006179999999999997 0.8845200000000001 0.53596 1.0000\n O O3 1.0 0.20889 0.658458 0.761912 1.0000\n O O4 1.0 0.705157 0.243913 0.579755 1.0000\n O O5 1.0 0.627929 0.473402 0.28065 1.0000\n O O6 1.0 0.587691 0.4485680000000001 0.9942609999999998 1.0000\n O O7 1.0 0.203898 0.5399 0.170381 1.0000\n O O8 1.0 0.553581 0.864281 0.196294 1.0000\n O O9 1.0 0.428757 0.769179 0.748003 1.0000\n Sg Sg1 1.0 0.521705075 0.719604625 0.17828856999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f0cc216-027b-43c4-ad3f-1ead481e7ad1", "mp_id": "mp-580525", "action_prompt": "Insert a Rf atom in the line between atoms at indices 25 and 23, and the inserted atom must be 0.65 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24\n_chemical_formula_sum \"Dy12 Ni12 Sn24\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24Rf\n_chemical_formula_sum \"Dy12 Ni12 Sn24 Rf1\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n Rf Rf1 1.0 0.309 0.409427934 0.455411648 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "defdf6d8-e56e-4f45-9c13-0ebc8ec0dbc4", "mp_id": "mp-754649", "action_prompt": "Insert a Mn atom in the line between atoms at indices 2 and 13, and the inserted atom must be 1.92 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2C2S2O14\n_chemical_formula_sum \"Mn2 C2 S2 O14\"\n_cell_length_a 6.220934\n_cell_length_b 5.141389\n_cell_length_c 8.71139767\n_cell_angle_alpha 86.514774\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.21776 0.669859 1.0000\n Mn Mn2 1.0 0.75 0.7822399999999999 0.330141 1.0000\n C C1 1.0 0.25 0.268262 0.942067 1.0000\n C C2 1.0 0.75 0.731738 0.057933000000000005 1.0000\n S S1 1.0 0.75 0.282418 0.575325 1.0000\n S S2 1.0 0.25 0.717582 0.424675 1.0000\n O O1 1.0 0.75 0.701239 0.919217 1.0000\n O O2 1.0 0.25 0.04346299999999998 0.8762010000000003 1.0000\n O O3 1.0 0.25 0.46461099999999994 0.837338 1.0000\n O O4 1.0 0.936881 0.213183 0.6765700000000001 1.0000\n O O5 1.0 0.563119 0.213183 0.6765700000000001 1.0000\n O O6 1.0 0.25 0.8617429999999999 0.564768 1.0000\n O O7 1.0 0.75 0.567835 0.532832 1.0000\n O O8 1.0 0.25 0.432165 0.467168 1.0000\n O O9 1.0 0.75 0.13825700000000002 0.435232 1.0000\n O O10 1.0 0.436881 0.786817 0.32343 1.0000\n O O11 1.0 0.063119 0.786817 0.32343 1.0000\n O O12 1.0 0.75 0.535389 0.162662 1.0000\n O O13 1.0 0.75 0.9565369999999999 0.12379900000000002 1.0000\n O O14 1.0 0.25 0.298761 0.080783 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2C2S2O14Mn\n_chemical_formula_sum \"Mn3 C2 S2 O14\"\n_cell_length_a 6.220934\n_cell_length_b 5.141389\n_cell_length_c 8.71139767\n_cell_angle_alpha 86.514774\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.21776 0.669859 1.0000\n Mn Mn2 1.0 0.75 0.7822399999999999 0.330141 1.0000\n C C1 1.0 0.25 0.268262 0.942067 1.0000\n C C2 1.0 0.75 0.731738 0.057933000000000005 1.0000\n S S1 1.0 0.75 0.282418 0.575325 1.0000\n S S2 1.0 0.25 0.717582 0.424675 1.0000\n O O1 1.0 0.75 0.701239 0.919217 1.0000\n O O2 1.0 0.25 0.04346299999999998 0.8762010000000003 1.0000\n O O3 1.0 0.25 0.46461099999999994 0.837338 1.0000\n O O4 1.0 0.936881 0.213183 0.6765700000000001 1.0000\n O O5 1.0 0.563119 0.213183 0.6765700000000001 1.0000\n O O6 1.0 0.25 0.8617429999999999 0.564768 1.0000\n O O7 1.0 0.75 0.567835 0.532832 1.0000\n O O8 1.0 0.25 0.432165 0.467168 1.0000\n O O9 1.0 0.75 0.13825700000000002 0.435232 1.0000\n O O10 1.0 0.436881 0.786817 0.32343 1.0000\n O O11 1.0 0.063119 0.786817 0.32343 1.0000\n O O12 1.0 0.75 0.535389 0.162662 1.0000\n O O13 1.0 0.75 0.9565369999999999 0.12379900000000002 1.0000\n O O14 1.0 0.25 0.298761 0.080783 1.0000\n Mn Mn3 1.0 0.25 0.343821283 0.7231385610000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d2e92ec-98c3-4f12-b01a-58bdb518a41f", "mp_id": "mp-17691", "action_prompt": "Insert a Rf atom in the line between atoms at indices 22 and 1, and the inserted atom must be 1.07 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu12Sb4S12\n_chemical_formula_sum \"Cu12 Sb4 S12\"\n_cell_length_a 6.541463\n_cell_length_b 8.099059\n_cell_length_c 10.268644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9875869999999999 0.076195 0.46664200000000006 1.0000\n Cu Cu2 1.0 0.487587 0.423805 0.533358 1.0000\n Cu Cu3 1.0 0.512413 0.923805 0.966642 1.0000\n Cu Cu4 1.0 0.012413 0.576195 0.033358 1.0000\n Cu Cu5 1.0 0.129955 0.367796 0.412277 1.0000\n Cu Cu6 1.0 0.629955 0.132204 0.587723 1.0000\n Cu Cu7 1.0 0.8700449999999998 0.867796 0.087723 1.0000\n Cu Cu8 1.0 0.370045 0.632204 0.9122769999999999 1.0000\n Cu Cu9 1.0 0.054531 0.169109 0.094441 1.0000\n Cu Cu10 1.0 0.554531 0.330891 0.905559 1.0000\n Cu Cu11 1.0 0.945469 0.669109 0.40555899999999995 1.0000\n Cu Cu12 1.0 0.44546899999999984 0.830891 0.594441 1.0000\n Sb Sb1 1.0 0.8862889999999997 0.725291 0.736021 1.0000\n Sb Sb2 1.0 0.3862889999999998 0.774709 0.263979 1.0000\n Sb Sb3 1.0 0.113711 0.22529100000000007 0.763979 1.0000\n Sb Sb4 1.0 0.613711 0.274709 0.236021 1.0000\n S S1 1.0 0.602087 0.681952 0.073773 1.0000\n S S2 1.0 0.102087 0.818048 0.926227 1.0000\n S S3 1.0 0.8979129999999997 0.318048 0.573773 1.0000\n S S4 1.0 0.3979129999999999 0.181952 0.426227 1.0000\n S S5 1.0 0.8748329999999997 0.049727 0.254818 1.0000\n S S6 1.0 0.37483299999999997 0.450273 0.745182 1.0000\n S S7 1.0 0.125167 0.549727 0.24518200000000004 1.0000\n S S8 1.0 0.625167 0.950273 0.754818 1.0000\n S S9 1.0 0.3977209999999998 0.161698 0.05452800000000001 1.0000\n S S10 1.0 0.8977209999999997 0.338302 0.945472 1.0000\n S S11 1.0 0.602279 0.661698 0.445472 1.0000\n S S12 1.0 0.102279 0.838302 0.554528 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu12Sb4S12Rf\n_chemical_formula_sum \"Cu12 Sb4 S12 Rf1\"\n_cell_length_a 6.541463\n_cell_length_b 8.099059\n_cell_length_c 10.268644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9875869999999999 0.076195 0.46664200000000006 1.0000\n Cu Cu2 1.0 0.487587 0.423805 0.533358 1.0000\n Cu Cu3 1.0 0.512413 0.923805 0.966642 1.0000\n Cu Cu4 1.0 0.012413 0.576195 0.033358 1.0000\n Cu Cu5 1.0 0.129955 0.367796 0.412277 1.0000\n Cu Cu6 1.0 0.629955 0.132204 0.587723 1.0000\n Cu Cu7 1.0 0.8700449999999998 0.867796 0.087723 1.0000\n Cu Cu8 1.0 0.370045 0.632204 0.9122769999999999 1.0000\n Cu Cu9 1.0 0.054531 0.169109 0.094441 1.0000\n Cu Cu10 1.0 0.554531 0.330891 0.905559 1.0000\n Cu Cu11 1.0 0.945469 0.669109 0.40555899999999995 1.0000\n Cu Cu12 1.0 0.44546899999999984 0.830891 0.594441 1.0000\n Sb Sb1 1.0 0.8862889999999997 0.725291 0.736021 1.0000\n Sb Sb2 1.0 0.3862889999999998 0.774709 0.263979 1.0000\n Sb Sb3 1.0 0.113711 0.22529100000000007 0.763979 1.0000\n Sb Sb4 1.0 0.613711 0.274709 0.236021 1.0000\n S S1 1.0 0.602087 0.681952 0.073773 1.0000\n S S2 1.0 0.102087 0.818048 0.926227 1.0000\n S S3 1.0 0.8979129999999997 0.318048 0.573773 1.0000\n S S4 1.0 0.3979129999999999 0.181952 0.426227 1.0000\n S S5 1.0 0.8748329999999997 0.049727 0.254818 1.0000\n S S6 1.0 0.37483299999999997 0.450273 0.745182 1.0000\n S S7 1.0 0.125167 0.549727 0.24518200000000004 1.0000\n S S8 1.0 0.625167 0.950273 0.754818 1.0000\n S S9 1.0 0.3977209999999998 0.161698 0.05452800000000001 1.0000\n S S10 1.0 0.8977209999999997 0.338302 0.945472 1.0000\n S S11 1.0 0.602279 0.661698 0.445472 1.0000\n S S12 1.0 0.102279 0.838302 0.554528 1.0000\n Rf Rf1 1.0 0.22374524 0.5154762159999999 0.32356587200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d86ea31c-3465-42eb-b373-12371c99486b", "mp_id": "mp-1023480", "action_prompt": "Insert a Ir atom in the line between atoms at indices 1 and 6, and the inserted atom must be 3.22 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Al2Ni2\n_chemical_formula_sum \"Mg12 Al2 Ni2\"\n_cell_length_a 4.859032\n_cell_length_b 6.040872\n_cell_length_c 10.46779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.24999400000000002 0.4161500000000001 1.0000\n Mg Mg2 1.0 0.0 0.750006 0.4161500000000001 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.741938 0.087732 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258062 0.087732 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.331101 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999994 0.325686 1.0000\n Mg Mg7 1.0 0.0 0.749994 0.91615 1.0000\n Mg Mg8 1.0 0.0 0.250006 0.91615 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.24193800000000004 0.587732 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7580620000000002 0.587732 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.49999999999999994 0.831101 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.8256860000000001 1.0000\n Al Al1 1.0 0.0 0.0 0.16836 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.66836 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.167084 1.0000\n Ni Ni2 1.0 0.0 0.0 0.6670840000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Al2Ni2Ir\n_chemical_formula_sum \"Mg12 Al2 Ni2 Ir1\"\n_cell_length_a 4.859032\n_cell_length_b 6.040872\n_cell_length_c 10.46779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.24999400000000002 0.4161500000000001 1.0000\n Mg Mg2 1.0 0.0 0.750006 0.4161500000000001 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.741938 0.087732 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258062 0.087732 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.331101 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999994 0.325686 1.0000\n Mg Mg7 1.0 0.0 0.749994 0.91615 1.0000\n Mg Mg8 1.0 0.0 0.250006 0.91615 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.24193800000000004 0.587732 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7580620000000002 0.587732 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.49999999999999994 0.831101 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.8256860000000001 1.0000\n Al Al1 1.0 0.0 0.0 0.16836 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.66836 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.167084 1.0000\n Ni Ni2 1.0 0.0 0.0 0.6670840000000001 1.0000\n Ir Ir1 1.0 0.0 0.7499986200000001 0.72365 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15096364-09b0-429d-9e93-3016dab92315", "mp_id": "mp-1205559", "action_prompt": "Insert a Mc atom in the line between atoms at indices 6 and 0, and the inserted atom must be 2.94 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Yb2In2Br6\n_chemical_formula_sum \"Yb2 In2 Br6\"\n_cell_length_a 8.60833185\n_cell_length_b 8.60833185\n_cell_length_c 10.73531721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.74950681\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In1 1.0 0.2727143899999998 0.72728561 0.25 1.0000\n In In2 1.0 0.7272856099999999 0.27271439 0.7500000000000001 1.0000\n Br Br1 1.0 0.62314794 0.37685206 0.03700537000000001 1.0000\n Br Br2 1.0 0.37685206 0.62314794 0.9629946300000001 1.0000\n Br Br3 1.0 0.37685206 0.62314794 0.5370053700000001 1.0000\n Br Br4 1.0 0.62314794 0.37685206 0.46299463000000013 1.0000\n Br Br5 1.0 0.9634696200000001 0.03653038 0.25 1.0000\n Br Br6 1.0 0.036530379999999994 0.96346962 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Yb2In2Br6Mc\n_chemical_formula_sum \"Yb2 In2 Br6 Mc1\"\n_cell_length_a 8.60833185\n_cell_length_b 8.60833185\n_cell_length_c 10.73531721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.74950681\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In1 1.0 0.2727143899999998 0.72728561 0.25 1.0000\n In In2 1.0 0.7272856099999999 0.27271439 0.7500000000000001 1.0000\n Br Br1 1.0 0.62314794 0.37685206 0.03700537000000001 1.0000\n Br Br2 1.0 0.37685206 0.62314794 0.9629946300000001 1.0000\n Br Br3 1.0 0.37685206 0.62314794 0.5370053700000001 1.0000\n Br Br4 1.0 0.62314794 0.37685206 0.46299463000000013 1.0000\n Br Br5 1.0 0.9634696200000001 0.03653038 0.25 1.0000\n Br Br6 1.0 0.036530379999999994 0.96346962 0.7500000000000001 1.0000\n Mc Mc1 1.0 0.20312326033999997 0.3358767396599999 0.2894458944300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7de6a0fd-775c-4229-a651-37d29ec1eedb", "mp_id": "mp-1227411", "action_prompt": "Insert a Ca atom in the line between atoms at indices 15 and 11, and the inserted atom must be 3.28 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12Ca\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12 Ca1\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n Ca Ca1 1.0 0.17748133999999996 0.3549635800000001 0.8225183199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32bdf14e-cbfc-4a62-8504-2ee5805c8219", "mp_id": "mp-1233510", "action_prompt": "Insert a Sc atom in the line between atoms at indices 23 and 7, and the inserted atom must be 1.04 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgAg20Bi4O16\n_chemical_formula_sum \"Mg1 Ag20 Bi4 O16\"\n_cell_length_a 5.97614794\n_cell_length_b 9.14592543\n_cell_length_c 13.74615363\n_cell_angle_alpha 93.61089738999999\n_cell_angle_beta 94.2991175\n_cell_angle_gamma 89.04968398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5297290200000001 0.03535145 0.87370304 1.0000\n Ag Ag1 1.0 0.20041515000000001 0.71972141 0.14360129 1.0000\n Ag Ag2 1.0 0.80250852 0.7692699300000001 0.63293689 1.0000\n Ag Ag3 1.0 0.07128855 0.46395157 0.005716210000000002 1.0000\n Ag Ag4 1.0 0.50477003 0.015504490000000013 0.4975522900000001 1.0000\n Ag Ag5 1.0 0.8983135399999999 0.08845840000000003 0.7030002700000002 1.0000\n Ag Ag6 1.0 0.52689593 0.66256613 0.8288903400000002 1.0000\n Ag Ag7 1.0 0.97651286 0.87179848 0.33031918 1.0000\n Ag Ag8 1.0 0.4717668400000001 0.3630685699999999 0.17279866 1.0000\n Ag Ag9 1.0 0.5079102 0.9932679099999999 0.26669231 1.0000\n Ag Ag10 1.0 0.95235485 0.4920853499999999 0.25263785 1.0000\n Ag Ag11 1.0 0.35442492 0.18254827 0.72079805 1.0000\n Ag Ag12 1.0 0.08642387000000007 0.45197884 0.7381288500000002 1.0000\n Ag Ag13 1.0 0.40781591000000006 0.9544999399999999 0.060122090000000024 1.0000\n Ag Ag14 1.0 0.05278466 0.52768788 0.48906752 1.0000\n Ag Ag15 1.0 0.12284210000000004 0.19056554 0.8814825200000004 1.0000\n Ag Ag16 1.0 0.30114278 0.76681976 0.6361912900000003 1.0000\n Ag Ag17 1.0 0.71134383 0.72153661 0.13317155 1.0000\n Ag Ag18 1.0 0.7700111900000001 0.24194987 0.35476734000000015 1.0000\n Ag Ag19 1.0 0.6964544200000001 0.32644006 0.8598607200000004 1.0000\n Ag Ag20 1.0 0.2560097599999999 0.24602529 0.35411637 1.0000\n Bi Bi1 1.0 0.59880742 0.41152863 0.58958334 1.0000\n Bi Bi2 1.0 0.02265067000000004 0.80252696 0.8871597500000002 1.0000\n Bi Bi3 1.0 0.49850375 0.63671922 0.37882337 1.0000\n Bi Bi4 1.0 0.93376297 0.11473745999999999 0.11245273 1.0000\n O O1 1.0 0.026675519999999998 0.34706822 0.12902716 1.0000\n O O2 1.0 0.39512192 0.87139631 0.37957739 1.0000\n O O3 1.0 0.13875343 0.58394081 0.88615156 1.0000\n O O4 1.0 0.61051886 0.16588842 0.6114922200000003 1.0000\n O O5 1.0 0.06126495000000002 0.85858865 0.7291170000000001 1.0000\n O O6 1.0 0.68173207 0.48619704 0.75278376 1.0000\n O O7 1.0 0.78476878 0.13215256 0.94711155 1.0000\n O O8 1.0 0.54182096 0.66170884 0.54787964 1.0000\n O O9 1.0 0.95196113 0.83834684 0.06098583000000002 1.0000\n O O10 1.0 0.5251827300000002 0.37967191 0.41804184000000016 1.0000\n O O11 1.0 0.58492556 0.13287211 0.14833934000000001 1.0000\n O O12 1.0 0.86499874 0.65024774 0.3740099 1.0000\n O O13 1.0 0.38398035 0.85600501 0.90646719 1.0000\n O O14 1.0 0.24295377000000004 0.40401419 0.5974527300000001 1.0000\n O O15 1.0 0.004978170000000011 0.1006987 0.28137698 1.0000\n O O16 1.0 0.47616932000000006 0.60202362 0.20682014000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgAg20Bi4O16Sc\n_chemical_formula_sum \"Mg1 Ag20 Bi4 O16 Sc1\"\n_cell_length_a 5.97614794\n_cell_length_b 9.14592543\n_cell_length_c 13.74615363\n_cell_angle_alpha 93.61089738999999\n_cell_angle_beta 94.2991175\n_cell_angle_gamma 89.04968398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5297290200000001 0.03535145 0.87370304 1.0000\n Ag Ag1 1.0 0.20041515000000001 0.71972141 0.14360129 1.0000\n Ag Ag2 1.0 0.80250852 0.7692699300000001 0.63293689 1.0000\n Ag Ag3 1.0 0.07128855 0.46395157 0.005716210000000002 1.0000\n Ag Ag4 1.0 0.50477003 0.015504490000000013 0.4975522900000001 1.0000\n Ag Ag5 1.0 0.8983135399999999 0.08845840000000003 0.7030002700000002 1.0000\n Ag Ag6 1.0 0.52689593 0.66256613 0.8288903400000002 1.0000\n Ag Ag7 1.0 0.97651286 0.87179848 0.33031918 1.0000\n Ag Ag8 1.0 0.4717668400000001 0.3630685699999999 0.17279866 1.0000\n Ag Ag9 1.0 0.5079102 0.9932679099999999 0.26669231 1.0000\n Ag Ag10 1.0 0.95235485 0.4920853499999999 0.25263785 1.0000\n Ag Ag11 1.0 0.35442492 0.18254827 0.72079805 1.0000\n Ag Ag12 1.0 0.08642387000000007 0.45197884 0.7381288500000002 1.0000\n Ag Ag13 1.0 0.40781591000000006 0.9544999399999999 0.060122090000000024 1.0000\n Ag Ag14 1.0 0.05278466 0.52768788 0.48906752 1.0000\n Ag Ag15 1.0 0.12284210000000004 0.19056554 0.8814825200000004 1.0000\n Ag Ag16 1.0 0.30114278 0.76681976 0.6361912900000003 1.0000\n Ag Ag17 1.0 0.71134383 0.72153661 0.13317155 1.0000\n Ag Ag18 1.0 0.7700111900000001 0.24194987 0.35476734000000015 1.0000\n Ag Ag19 1.0 0.6964544200000001 0.32644006 0.8598607200000004 1.0000\n Ag Ag20 1.0 0.2560097599999999 0.24602529 0.35411637 1.0000\n Bi Bi1 1.0 0.59880742 0.41152863 0.58958334 1.0000\n Bi Bi2 1.0 0.02265067000000004 0.80252696 0.8871597500000002 1.0000\n Bi Bi3 1.0 0.49850375 0.63671922 0.37882337 1.0000\n Bi Bi4 1.0 0.93376297 0.11473745999999999 0.11245273 1.0000\n O O1 1.0 0.026675519999999998 0.34706822 0.12902716 1.0000\n O O2 1.0 0.39512192 0.87139631 0.37957739 1.0000\n O O3 1.0 0.13875343 0.58394081 0.88615156 1.0000\n O O4 1.0 0.61051886 0.16588842 0.6114922200000003 1.0000\n O O5 1.0 0.06126495000000002 0.85858865 0.7291170000000001 1.0000\n O O6 1.0 0.68173207 0.48619704 0.75278376 1.0000\n O O7 1.0 0.78476878 0.13215256 0.94711155 1.0000\n O O8 1.0 0.54182096 0.66170884 0.54787964 1.0000\n O O9 1.0 0.95196113 0.83834684 0.06098583000000002 1.0000\n O O10 1.0 0.5251827300000002 0.37967191 0.41804184000000016 1.0000\n O O11 1.0 0.58492556 0.13287211 0.14833934000000001 1.0000\n O O12 1.0 0.86499874 0.65024774 0.3740099 1.0000\n O O13 1.0 0.38398035 0.85600501 0.90646719 1.0000\n O O14 1.0 0.24295377000000004 0.40401419 0.5974527300000001 1.0000\n O O15 1.0 0.004978170000000011 0.1006987 0.28137698 1.0000\n O O16 1.0 0.47616932000000006 0.60202362 0.20682014000000007 1.0000\n Sc Sc1 1.0 0.6323463008 0.7025414128 0.36524219680000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb2d927d-d8ec-4d42-8623-35ce43a6b90d", "mp_id": "mp-1190647", "action_prompt": "Insert a Ho atom in the line between atoms at indices 2 and 3, and the inserted atom must be 5.20 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6F16\n_chemical_formula_sum \"Ge6 F16\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6F16Ho\n_chemical_formula_sum \"Ge6 F16 Ho1\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n Ho Ho1 1.0 0.15083472000000003 0.15880743639999995 0.5646131400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c83fe660-e9d0-4853-bd39-849b62732d8b", "mp_id": "mp-777888", "action_prompt": "Insert a Ar atom in the line between atoms at indices 18 and 12, and the inserted atom must be 5.85 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4F12\n_chemical_formula_sum \"Li4 Fe4 F12\"\n_cell_length_a 6.105144\n_cell_length_b 6.11173082\n_cell_length_c 6.12676191\n_cell_angle_alpha 90.09645642\n_cell_angle_beta 90.04854480000002\n_cell_angle_gamma 90.17288889\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8797350000000002 0.11900100000000002 0.121682 1.0000\n Li Li2 1.0 0.61948 0.879416 0.623894 1.0000\n Li Li3 1.0 0.37490700000000005 0.377 0.877591 1.0000\n Li Li4 1.0 0.12269600000000001 0.625562 0.379775 1.0000\n Fe Fe1 1.0 0.159476 0.835034 0.835437 1.0000\n Fe Fe2 1.0 0.6654680000000002 0.658871 0.161064 1.0000\n Fe Fe3 1.0 0.834945 0.33783700000000005 0.658023 1.0000\n Fe Fe4 1.0 0.340545 0.162223 0.333928 1.0000\n F F1 1.0 0.6235880000000001 0.987011 0.268563 1.0000\n F F2 1.0 0.48443000000000014 0.730458 0.876547 1.0000\n F F3 1.0 0.272519 0.877631 0.508857 1.0000\n F F4 1.0 0.7690470000000003 0.630885 0.4883990000000001 1.0000\n F F5 1.0 0.9873280000000002 0.766276 0.12708 1.0000\n F F6 1.0 0.127685 0.511872 0.731609 1.0000\n F F7 1.0 0.371129 0.488088 0.230919 1.0000\n F F8 1.0 0.510728 0.230277 0.63008 1.0000\n F F9 1.0 0.7359610000000002 0.376879 0.983622 1.0000\n F F10 1.0 0.231286 0.125339 0.012072 1.0000\n F F11 1.0 0.010068 0.270851 0.379896 1.0000\n F F12 1.0 0.87898 0.009488 0.770964 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4F12Ar\n_chemical_formula_sum \"Li4 Fe4 F12 Ar1\"\n_cell_length_a 6.105144\n_cell_length_b 6.11173082\n_cell_length_c 6.12676191\n_cell_angle_alpha 90.09645642\n_cell_angle_beta 90.04854480000002\n_cell_angle_gamma 90.17288889\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8797350000000002 0.11900100000000002 0.121682 1.0000\n Li Li2 1.0 0.61948 0.879416 0.623894 1.0000\n Li Li3 1.0 0.37490700000000005 0.377 0.877591 1.0000\n Li Li4 1.0 0.12269600000000001 0.625562 0.379775 1.0000\n Fe Fe1 1.0 0.159476 0.835034 0.835437 1.0000\n Fe Fe2 1.0 0.6654680000000002 0.658871 0.161064 1.0000\n Fe Fe3 1.0 0.834945 0.33783700000000005 0.658023 1.0000\n Fe Fe4 1.0 0.340545 0.162223 0.333928 1.0000\n F F1 1.0 0.6235880000000001 0.987011 0.268563 1.0000\n F F2 1.0 0.48443000000000014 0.730458 0.876547 1.0000\n F F3 1.0 0.272519 0.877631 0.508857 1.0000\n F F4 1.0 0.7690470000000003 0.630885 0.4883990000000001 1.0000\n F F5 1.0 0.9873280000000002 0.766276 0.12708 1.0000\n F F6 1.0 0.127685 0.511872 0.731609 1.0000\n F F7 1.0 0.371129 0.488088 0.230919 1.0000\n F F8 1.0 0.510728 0.230277 0.63008 1.0000\n F F9 1.0 0.7359610000000002 0.376879 0.983622 1.0000\n F F10 1.0 0.231286 0.125339 0.012072 1.0000\n F F11 1.0 0.010068 0.270851 0.379896 1.0000\n F F12 1.0 0.87898 0.009488 0.770964 1.0000\n Ar Ar1 1.0 0.8426935200000002 0.6929531 0.164496768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62c9e54d-2bdf-40c8-bed7-b8cf1e62185d", "mp_id": "mp-12241", "action_prompt": "Insert a Tc atom in the line between atoms at indices 2 and 26, and the inserted atom must be 2.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca22Sb20\n_chemical_formula_sum \"Ca22 Sb20\"\n_cell_length_a 12.0175782\n_cell_length_b 12.017578059999998\n_cell_length_c 12.10675775\n_cell_angle_alpha 119.75662422\n_cell_angle_beta 119.75662842000001\n_cell_angle_gamma 90.00000316000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.18916995 0.4408678999999999 0.37833989 1.0000\n Ca Ca2 1.0 0.93747299 0.18916995 0.37833989 1.0000\n Ca Ca3 1.0 0.4408679 0.18916995 0.37833989 1.0000\n Ca Ca4 1.0 0.81083005 0.5591321 0.62166011 1.0000\n Ca Ca5 1.0 0.81083005 0.06252701 0.62166011 1.0000\n Ca Ca6 1.0 0.06252701 0.81083005 0.62166011 1.0000\n Ca Ca7 1.0 0.5591321 0.81083005 0.62166011 1.0000\n Ca Ca8 1.0 0.18916995 0.9374729899999998 0.37833989 1.0000\n Ca Ca9 1.0 0.16459806 0.16459806 0.0 1.0000\n Ca Ca10 1.0 0.8354019400000001 0.16459806 0.0 1.0000\n Ca Ca11 1.0 0.16459806 0.8354019399999999 0.0 1.0000\n Ca Ca12 1.0 0.8354019400000001 0.8354019399999999 0.0 1.0000\n Ca Ca13 1.0 0.33489259000000005 0.33489259 0.66978418 1.0000\n Ca Ca14 1.0 0.6651074100000001 0.66510741 0.33021582 1.0000\n Ca Ca15 1.0 0.3966807 0.7360545799999999 0.79336041 1.0000\n Ca Ca16 1.0 0.057305830000000064 0.3966807 0.79336041 1.0000\n Ca Ca17 1.0 0.7360545800000001 0.3966807 0.79336041 1.0000\n Ca Ca18 1.0 0.6033193 0.26394542 0.20663959 1.0000\n Ca Ca19 1.0 0.6033193 0.9426941699999999 0.20663959 1.0000\n Ca Ca20 1.0 0.9426941700000001 0.6033193 0.20663959 1.0000\n Ca Ca21 1.0 0.26394542 0.6033193 0.20663959 1.0000\n Ca Ca22 1.0 0.3966807 0.05730583000000006 0.79336041 1.0000\n Sb Sb1 1.0 0.34818279 0.0 0.0 1.0000\n Sb Sb2 1.0 0.0 0.34818279 0.0 1.0000\n Sb Sb3 1.0 0.0 0.65181721 0.0 1.0000\n Sb Sb4 1.0 0.65181721 0.0 0.0 1.0000\n Sb Sb5 1.0 0.12851436 0.12851436 0.25702871 1.0000\n Sb Sb6 1.0 0.8714856400000001 0.87148564 0.74297129 1.0000\n Sb Sb7 1.0 0.37344877 0.37344877 0.0 1.0000\n Sb Sb8 1.0 0.62655123 0.37344877 0.0 1.0000\n Sb Sb9 1.0 0.37344877 0.62655123 0.0 1.0000\n Sb Sb10 1.0 0.62655123 0.62655123 0.0 1.0000\n Sb Sb11 1.0 0.24999999999999997 0.7500000000000001 0.4999999999999999 1.0000\n Sb Sb12 1.0 0.7499999999999999 0.24999999999999994 0.4999999999999999 1.0000\n Sb Sb13 1.0 0.53102133 0.53102133 0.6501205 1.0000\n Sb Sb14 1.0 0.11909916999999999 0.53102133 0.6501205 1.0000\n Sb Sb15 1.0 0.53102133 0.11909916999999999 0.6501205 1.0000\n Sb Sb16 1.0 0.8809008300000001 0.46897867 0.3498795 1.0000\n Sb Sb17 1.0 0.46897867 0.88090083 0.3498795 1.0000\n Sb Sb18 1.0 0.88090083 0.88090083 0.3498795 1.0000\n Sb Sb19 1.0 0.46897867 0.46897867 0.3498795 1.0000\n Sb Sb20 1.0 0.11909917 0.11909916999999999 0.6501205 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca22Sb20Tc\n_chemical_formula_sum \"Ca22 Sb20 Tc1\"\n_cell_length_a 12.0175782\n_cell_length_b 12.017578059999998\n_cell_length_c 12.10675775\n_cell_angle_alpha 119.75662422\n_cell_angle_beta 119.75662842000001\n_cell_angle_gamma 90.00000316000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.18916995 0.4408678999999999 0.37833989 1.0000\n Ca Ca2 1.0 0.93747299 0.18916995 0.37833989 1.0000\n Ca Ca3 1.0 0.4408679 0.18916995 0.37833989 1.0000\n Ca Ca4 1.0 0.81083005 0.5591321 0.62166011 1.0000\n Ca Ca5 1.0 0.81083005 0.06252701 0.62166011 1.0000\n Ca Ca6 1.0 0.06252701 0.81083005 0.62166011 1.0000\n Ca Ca7 1.0 0.5591321 0.81083005 0.62166011 1.0000\n Ca Ca8 1.0 0.18916995 0.9374729899999998 0.37833989 1.0000\n Ca Ca9 1.0 0.16459806 0.16459806 0.0 1.0000\n Ca Ca10 1.0 0.8354019400000001 0.16459806 0.0 1.0000\n Ca Ca11 1.0 0.16459806 0.8354019399999999 0.0 1.0000\n Ca Ca12 1.0 0.8354019400000001 0.8354019399999999 0.0 1.0000\n Ca Ca13 1.0 0.33489259000000005 0.33489259 0.66978418 1.0000\n Ca Ca14 1.0 0.6651074100000001 0.66510741 0.33021582 1.0000\n Ca Ca15 1.0 0.3966807 0.7360545799999999 0.79336041 1.0000\n Ca Ca16 1.0 0.057305830000000064 0.3966807 0.79336041 1.0000\n Ca Ca17 1.0 0.7360545800000001 0.3966807 0.79336041 1.0000\n Ca Ca18 1.0 0.6033193 0.26394542 0.20663959 1.0000\n Ca Ca19 1.0 0.6033193 0.9426941699999999 0.20663959 1.0000\n Ca Ca20 1.0 0.9426941700000001 0.6033193 0.20663959 1.0000\n Ca Ca21 1.0 0.26394542 0.6033193 0.20663959 1.0000\n Ca Ca22 1.0 0.3966807 0.05730583000000006 0.79336041 1.0000\n Sb Sb1 1.0 0.34818279 0.0 0.0 1.0000\n Sb Sb2 1.0 0.0 0.34818279 0.0 1.0000\n Sb Sb3 1.0 0.0 0.65181721 0.0 1.0000\n Sb Sb4 1.0 0.65181721 0.0 0.0 1.0000\n Sb Sb5 1.0 0.12851436 0.12851436 0.25702871 1.0000\n Sb Sb6 1.0 0.8714856400000001 0.87148564 0.74297129 1.0000\n Sb Sb7 1.0 0.37344877 0.37344877 0.0 1.0000\n Sb Sb8 1.0 0.62655123 0.37344877 0.0 1.0000\n Sb Sb9 1.0 0.37344877 0.62655123 0.0 1.0000\n Sb Sb10 1.0 0.62655123 0.62655123 0.0 1.0000\n Sb Sb11 1.0 0.24999999999999997 0.7500000000000001 0.4999999999999999 1.0000\n Sb Sb12 1.0 0.7499999999999999 0.24999999999999994 0.4999999999999999 1.0000\n Sb Sb13 1.0 0.53102133 0.53102133 0.6501205 1.0000\n Sb Sb14 1.0 0.11909916999999999 0.53102133 0.6501205 1.0000\n Sb Sb15 1.0 0.53102133 0.11909916999999999 0.6501205 1.0000\n Sb Sb16 1.0 0.8809008300000001 0.46897867 0.3498795 1.0000\n Sb Sb17 1.0 0.46897867 0.88090083 0.3498795 1.0000\n Sb Sb18 1.0 0.88090083 0.88090083 0.3498795 1.0000\n Sb Sb19 1.0 0.46897867 0.46897867 0.3498795 1.0000\n Sb Sb20 1.0 0.11909917 0.11909916999999999 0.6501205 1.0000\n Tc Tc1 1.0 0.17318091622000004 0.13718810937 0.27437620874 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7393f1d5-975c-48bb-a663-71eb3d84a499", "mp_id": "mp-1247135", "action_prompt": "Insert a O atom in the line between atoms at indices 8 and 31, and the inserted atom must be 5.10 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si14Ge2N20\n_chemical_formula_sum \"Si14 Ge2 N20\"\n_cell_length_a 6.9613158\n_cell_length_b 6.750121\n_cell_length_c 9.777887800000002\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.51030843999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.5403599999999997 0.973101 0.8279800000000002 1.0000\n Si Si2 1.0 0.54036 0.026899 0.32798000000000005 1.0000\n Si Si3 1.0 0.357055 0.032449 0.016663 1.0000\n Si Si4 1.0 0.357055 0.967551 0.5166630000000001 1.0000\n Si Si5 1.0 0.097652 0.4072160000000001 0.07553000000000001 1.0000\n Si Si6 1.0 0.09765199999999993 0.592784 0.57553 1.0000\n Si Si7 1.0 0.660343 0.368781 0.9914400000000002 1.0000\n Si Si8 1.0 0.660343 0.631219 0.49144000000000004 1.0000\n Si Si9 1.0 0.8401440000000001 0.620928 0.8039090000000002 1.0000\n Si Si10 1.0 0.8401440000000001 0.379072 0.3039090000000001 1.0000\n Si Si11 1.0 0.288605 0.613905 0.883122 1.0000\n Si Si12 1.0 0.288605 0.3860950000000001 0.38312200000000013 1.0000\n Si Si13 1.0 0.477675 0.373259 0.687783 1.0000\n Si Si14 1.0 0.477675 0.626741 0.18778300000000006 1.0000\n Ge Ge1 1.0 0.09471099999999999 0.019624 0.682343 1.0000\n Ge Ge2 1.0 0.09471100000000005 0.980376 0.18234300000000006 1.0000\n N N1 1.0 0.724791 0.8319010000000001 0.8184650000000002 1.0000\n N N2 1.0 0.724791 0.168099 0.318465 1.0000\n N N3 1.0 0.552124 0.138483 0.968429 1.0000\n N N4 1.0 0.552124 0.861517 0.46842900000000004 1.0000\n N N5 1.0 0.310213 0.872288 0.8635480000000001 1.0000\n N N6 1.0 0.310213 0.127712 0.363548 1.0000\n N N7 1.0 0.165081 0.166661 0.045031000000000015 1.0000\n N N8 1.0 0.165081 0.833339 0.545031 1.0000\n N N9 1.0 0.2805810000000001 0.49943000000000004 0.7244060000000001 1.0000\n N N10 1.0 0.280581 0.50057 0.224406 1.0000\n N N11 1.0 0.41727200000000003 0.116574 0.6714430000000001 1.0000\n N N12 1.0 0.41727200000000003 0.883426 0.171443 1.0000\n N N13 1.0 0.8799509999999999 0.388881 0.129847 1.0000\n N N14 1.0 0.8799509999999999 0.611119 0.629847 1.0000\n N N15 1.0 0.07155400000000003 0.570501 0.9319430000000001 1.0000\n N N16 1.0 0.071554 0.429499 0.431943 1.0000\n N N17 1.0 0.6942610000000001 0.414289 0.8237780000000002 1.0000\n N N18 1.0 0.694261 0.585711 0.323778 1.0000\n N N19 1.0 0.489926 0.539849 0.02364 1.0000\n N N20 1.0 0.489926 0.46015100000000003 0.52364 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si14Ge2N20O\n_chemical_formula_sum \"Si14 Ge2 N20 O1\"\n_cell_length_a 6.9613158\n_cell_length_b 6.750121\n_cell_length_c 9.777887800000002\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.51030843999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.5403599999999997 0.973101 0.8279800000000002 1.0000\n Si Si2 1.0 0.54036 0.026899 0.32798000000000005 1.0000\n Si Si3 1.0 0.357055 0.032449 0.016663 1.0000\n Si Si4 1.0 0.357055 0.967551 0.5166630000000001 1.0000\n Si Si5 1.0 0.097652 0.4072160000000001 0.07553000000000001 1.0000\n Si Si6 1.0 0.09765199999999993 0.592784 0.57553 1.0000\n Si Si7 1.0 0.660343 0.368781 0.9914400000000002 1.0000\n Si Si8 1.0 0.660343 0.631219 0.49144000000000004 1.0000\n Si Si9 1.0 0.8401440000000001 0.620928 0.8039090000000002 1.0000\n Si Si10 1.0 0.8401440000000001 0.379072 0.3039090000000001 1.0000\n Si Si11 1.0 0.288605 0.613905 0.883122 1.0000\n Si Si12 1.0 0.288605 0.3860950000000001 0.38312200000000013 1.0000\n Si Si13 1.0 0.477675 0.373259 0.687783 1.0000\n Si Si14 1.0 0.477675 0.626741 0.18778300000000006 1.0000\n Ge Ge1 1.0 0.09471099999999999 0.019624 0.682343 1.0000\n Ge Ge2 1.0 0.09471100000000005 0.980376 0.18234300000000006 1.0000\n N N1 1.0 0.724791 0.8319010000000001 0.8184650000000002 1.0000\n N N2 1.0 0.724791 0.168099 0.318465 1.0000\n N N3 1.0 0.552124 0.138483 0.968429 1.0000\n N N4 1.0 0.552124 0.861517 0.46842900000000004 1.0000\n N N5 1.0 0.310213 0.872288 0.8635480000000001 1.0000\n N N6 1.0 0.310213 0.127712 0.363548 1.0000\n N N7 1.0 0.165081 0.166661 0.045031000000000015 1.0000\n N N8 1.0 0.165081 0.833339 0.545031 1.0000\n N N9 1.0 0.2805810000000001 0.49943000000000004 0.7244060000000001 1.0000\n N N10 1.0 0.280581 0.50057 0.224406 1.0000\n N N11 1.0 0.41727200000000003 0.116574 0.6714430000000001 1.0000\n N N12 1.0 0.41727200000000003 0.883426 0.171443 1.0000\n N N13 1.0 0.8799509999999999 0.388881 0.129847 1.0000\n N N14 1.0 0.8799509999999999 0.611119 0.629847 1.0000\n N N15 1.0 0.07155400000000003 0.570501 0.9319430000000001 1.0000\n N N16 1.0 0.071554 0.429499 0.431943 1.0000\n N N17 1.0 0.6942610000000001 0.414289 0.8237780000000002 1.0000\n N N18 1.0 0.694261 0.585711 0.323778 1.0000\n N N19 1.0 0.489926 0.539849 0.02364 1.0000\n N N20 1.0 0.489926 0.46015100000000003 0.52364 1.0000\n O O1 1.0 0.15225595000000006 0.4495990450000001 0.47099943000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e7da529-e938-4ae6-b7d1-f8790569bc2e", "mp_id": "mp-1179664", "action_prompt": "Insert a As atom in the line between atoms at indices 43 and 17, and the inserted atom must be 7.45 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8Hg8O28\n_chemical_formula_sum \"V8 Hg8 O28\"\n_cell_length_a 3.457299\n_cell_length_b 19.266052\n_cell_length_c 12.002204\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.24999999999999992 0.7020169999999999 0.464892 1.0000\n V V2 1.0 0.75 0.048387 0.06748 1.0000\n V V3 1.0 0.24999999999999992 0.45161299999999993 0.56748 1.0000\n V V4 1.0 0.24999999999999992 0.9516129999999998 0.93252 1.0000\n V V5 1.0 0.75 0.797983 0.9648920000000001 1.0000\n V V6 1.0 0.75 0.548387 0.43252 1.0000\n V V7 1.0 0.75 0.297983 0.535108 1.0000\n V V8 1.0 0.24999999999999992 0.202017 0.035108 1.0000\n Hg Hg1 1.0 0.24999999999999992 0.403743 0.8002560000000001 1.0000\n Hg Hg2 1.0 0.75 0.596257 0.199744 1.0000\n Hg Hg3 1.0 0.24999999999999992 0.903743 0.699744 1.0000\n Hg Hg4 1.0 0.75 0.09625699999999997 0.300256 1.0000\n Hg Hg5 1.0 0.24999999999999992 0.291121 0.233064 1.0000\n Hg Hg6 1.0 0.24999999999999992 0.7911209999999999 0.266936 1.0000\n Hg Hg7 1.0 0.75 0.20887899999999995 0.733064 1.0000\n Hg Hg8 1.0 0.75 0.708879 0.766936 1.0000\n O O1 1.0 0.24999999999999992 0.48266 0.113902 1.0000\n O O2 1.0 0.75 0.4906519999999999 0.576824 1.0000\n O O3 1.0 0.24999999999999992 0.710326 0.633617 1.0000\n O O4 1.0 0.24999999999999992 0.776796 0.574038 1.0000\n O O5 1.0 0.24999999999999992 0.25191 0.622653 1.0000\n O O6 1.0 0.24999999999999992 0.36099999999999993 0.516076 1.0000\n O O7 1.0 0.75 0.7896739999999999 0.133617 1.0000\n O O8 1.0 0.24999999999999992 0.009348 0.076824 1.0000\n O O9 1.0 0.75 0.24808999999999995 0.122653 1.0000\n O O10 1.0 0.75 0.139 0.016076 1.0000\n O O11 1.0 0.75 0.22320399999999999 0.425962 1.0000\n O O12 1.0 0.24999999999999992 0.509348 0.423176 1.0000\n O O13 1.0 0.24999999999999992 0.276796 0.925962 1.0000\n O O14 1.0 0.24999999999999992 0.98266 0.386098 1.0000\n O O15 1.0 0.75 0.5173399999999999 0.8860979999999999 1.0000\n O O16 1.0 0.75 0.574878 0.935072 1.0000\n O O17 1.0 0.75 0.074878 0.564928 1.0000\n O O18 1.0 0.75 0.7232039999999998 0.074038 1.0000\n O O19 1.0 0.75 0.2896739999999999 0.366383 1.0000\n O O20 1.0 0.24999999999999992 0.210326 0.866383 1.0000\n O O21 1.0 0.75 0.639 0.483924 1.0000\n O O22 1.0 0.24999999999999992 0.8609999999999998 0.9839240000000001 1.0000\n O O23 1.0 0.24999999999999992 0.9251219999999999 0.435072 1.0000\n O O24 1.0 0.75 0.017339999999999994 0.613902 1.0000\n O O25 1.0 0.24999999999999992 0.7519099999999999 0.877347 1.0000\n O O26 1.0 0.24999999999999992 0.42512199999999994 0.064928 1.0000\n O O27 1.0 0.75 0.74809 0.37734700000000004 1.0000\n O O28 1.0 0.75 0.9906519999999999 0.923176 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8Hg8O28As\n_chemical_formula_sum \"V8 Hg8 O28 As1\"\n_cell_length_a 3.457299\n_cell_length_b 19.266052\n_cell_length_c 12.002204\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.24999999999999992 0.7020169999999999 0.464892 1.0000\n V V2 1.0 0.75 0.048387 0.06748 1.0000\n V V3 1.0 0.24999999999999992 0.45161299999999993 0.56748 1.0000\n V V4 1.0 0.24999999999999992 0.9516129999999998 0.93252 1.0000\n V V5 1.0 0.75 0.797983 0.9648920000000001 1.0000\n V V6 1.0 0.75 0.548387 0.43252 1.0000\n V V7 1.0 0.75 0.297983 0.535108 1.0000\n V V8 1.0 0.24999999999999992 0.202017 0.035108 1.0000\n Hg Hg1 1.0 0.24999999999999992 0.403743 0.8002560000000001 1.0000\n Hg Hg2 1.0 0.75 0.596257 0.199744 1.0000\n Hg Hg3 1.0 0.24999999999999992 0.903743 0.699744 1.0000\n Hg Hg4 1.0 0.75 0.09625699999999997 0.300256 1.0000\n Hg Hg5 1.0 0.24999999999999992 0.291121 0.233064 1.0000\n Hg Hg6 1.0 0.24999999999999992 0.7911209999999999 0.266936 1.0000\n Hg Hg7 1.0 0.75 0.20887899999999995 0.733064 1.0000\n Hg Hg8 1.0 0.75 0.708879 0.766936 1.0000\n O O1 1.0 0.24999999999999992 0.48266 0.113902 1.0000\n O O2 1.0 0.75 0.4906519999999999 0.576824 1.0000\n O O3 1.0 0.24999999999999992 0.710326 0.633617 1.0000\n O O4 1.0 0.24999999999999992 0.776796 0.574038 1.0000\n O O5 1.0 0.24999999999999992 0.25191 0.622653 1.0000\n O O6 1.0 0.24999999999999992 0.36099999999999993 0.516076 1.0000\n O O7 1.0 0.75 0.7896739999999999 0.133617 1.0000\n O O8 1.0 0.24999999999999992 0.009348 0.076824 1.0000\n O O9 1.0 0.75 0.24808999999999995 0.122653 1.0000\n O O10 1.0 0.75 0.139 0.016076 1.0000\n O O11 1.0 0.75 0.22320399999999999 0.425962 1.0000\n O O12 1.0 0.24999999999999992 0.509348 0.423176 1.0000\n O O13 1.0 0.24999999999999992 0.276796 0.925962 1.0000\n O O14 1.0 0.24999999999999992 0.98266 0.386098 1.0000\n O O15 1.0 0.75 0.5173399999999999 0.8860979999999999 1.0000\n O O16 1.0 0.75 0.574878 0.935072 1.0000\n O O17 1.0 0.75 0.074878 0.564928 1.0000\n O O18 1.0 0.75 0.7232039999999998 0.074038 1.0000\n O O19 1.0 0.75 0.2896739999999999 0.366383 1.0000\n O O20 1.0 0.24999999999999992 0.210326 0.866383 1.0000\n O O21 1.0 0.75 0.639 0.483924 1.0000\n O O22 1.0 0.24999999999999992 0.8609999999999998 0.9839240000000001 1.0000\n O O23 1.0 0.24999999999999992 0.9251219999999999 0.435072 1.0000\n O O24 1.0 0.75 0.017339999999999994 0.613902 1.0000\n O O25 1.0 0.24999999999999992 0.7519099999999999 0.877347 1.0000\n O O26 1.0 0.24999999999999992 0.42512199999999994 0.064928 1.0000\n O O27 1.0 0.75 0.74809 0.37734700000000004 1.0000\n O O28 1.0 0.75 0.9906519999999999 0.923176 1.0000\n As As1 1.0 0.75 0.6356519999999999 0.6772660800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd83ebe3-b3bc-4934-ae30-74565bf98662", "mp_id": "mp-1095216", "action_prompt": "Insert a Zn atom in the line between atoms at indices 8 and 7, and the inserted atom must be 1.25 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2As2O8\n_chemical_formula_sum \"Nd2 As2 O8\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2As2O8Zn\n_chemical_formula_sum \"Nd2 As2 O8 Zn1\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n Zn Zn1 1.0 0.5040735773399997 0.31880393285999997 0.4757668665199997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f961aef4-2776-465b-8e5f-3e7b404f319d", "mp_id": "mp-1225453", "action_prompt": "Insert a Zr atom in the line between atoms at indices 19 and 6, and the inserted atom must be 1.74 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er14Ag51\n_chemical_formula_sum \"Er14 Ag51\"\n_cell_length_a 12.7247744\n_cell_length_b 12.7247744\n_cell_length_c 9.34994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000205999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.467331 0.32955 0.49999999999999994 1.0000\n Er Er2 1.0 0.86222 0.532669 0.49999999999999994 1.0000\n Er Er3 1.0 0.6704499999999999 0.13777999999999999 0.49999999999999994 1.0000\n Er Er4 1.0 0.5327249999999999 0.6716519999999999 0.49999999999999994 1.0000\n Er Er5 1.0 0.138927 0.467275 0.49999999999999994 1.0000\n Er Er6 1.0 0.32834799999999986 0.8610729999999998 0.49999999999999994 1.0000\n Er Er7 1.0 0.11287900000000008 0.727023 0.0 1.0000\n Er Er8 1.0 0.6141429999999999 0.8871209999999999 0.0 1.0000\n Er Er9 1.0 0.272977 0.385857 0.0 1.0000\n Er Er10 1.0 0.883075 0.283426 0.0 1.0000\n Er Er11 1.0 0.400351 0.116925 0.0 1.0000\n Er Er12 1.0 0.7165739999999999 0.5996489999999999 0.0 1.0000\n Er Er13 1.0 0.0 0.0 0.691621 1.0000\n Er Er14 1.0 0.0 0.0 0.30837900000000007 1.0000\n Ag Ag1 1.0 0.492761 0.37785599999999997 0.848223 1.0000\n Ag Ag2 1.0 0.885095 0.507239 0.848223 1.0000\n Ag Ag3 1.0 0.622144 0.114905 0.848223 1.0000\n Ag Ag4 1.0 0.505134 0.6207359999999998 0.8487390000000002 1.0000\n Ag Ag5 1.0 0.115602 0.494866 0.8487390000000002 1.0000\n Ag Ag6 1.0 0.3792639999999999 0.8843979999999998 0.8487390000000002 1.0000\n Ag Ag7 1.0 0.505134 0.6207359999999998 0.15126100000000006 1.0000\n Ag Ag8 1.0 0.115602 0.494866 0.15126100000000006 1.0000\n Ag Ag9 1.0 0.3792639999999999 0.8843979999999998 0.15126100000000006 1.0000\n Ag Ag10 1.0 0.492761 0.37785599999999997 0.151777 1.0000\n Ag Ag11 1.0 0.885095 0.507239 0.151777 1.0000\n Ag Ag12 1.0 0.622144 0.114905 0.151777 1.0000\n Ag Ag13 1.0 0.05937099999999998 0.8217019999999999 0.49999999999999994 1.0000\n Ag Ag14 1.0 0.7623310000000001 0.9406289999999999 0.49999999999999994 1.0000\n Ag Ag15 1.0 0.17829799999999998 0.23766899999999994 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.939806 0.178324 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.238518 0.060194 0.49999999999999994 1.0000\n Ag Ag18 1.0 0.821676 0.7614819999999999 0.49999999999999994 1.0000\n Ag Ag19 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ag Ag20 1.0 0.3333329999999999 0.6666669999999999 0.0 1.0000\n Ag Ag21 1.0 0.10506899999999998 0.665687 0.667128 1.0000\n Ag Ag22 1.0 0.560618 0.8949309999999998 0.667128 1.0000\n Ag Ag23 1.0 0.334313 0.4393819999999999 0.667128 1.0000\n Ag Ag24 1.0 0.894403 0.33495099999999994 0.6666240000000002 1.0000\n Ag Ag25 1.0 0.440548 0.10559699999999997 0.6666240000000002 1.0000\n Ag Ag26 1.0 0.6650490000000001 0.559452 0.6666240000000002 1.0000\n Ag Ag27 1.0 0.894403 0.33495099999999994 0.33337600000000006 1.0000\n Ag Ag28 1.0 0.440548 0.10559699999999997 0.33337600000000006 1.0000\n Ag Ag29 1.0 0.6650490000000001 0.559452 0.33337600000000006 1.0000\n Ag Ag30 1.0 0.10506899999999998 0.665687 0.3328720000000001 1.0000\n Ag Ag31 1.0 0.560618 0.8949309999999998 0.3328720000000001 1.0000\n Ag Ag32 1.0 0.334313 0.4393819999999999 0.3328720000000001 1.0000\n Ag Ag33 1.0 0.19139999999999982 0.9229029999999999 0.7617500000000001 1.0000\n Ag Ag34 1.0 0.731503 0.8086 0.7617500000000001 1.0000\n Ag Ag35 1.0 0.077097 0.268497 0.7617500000000001 1.0000\n Ag Ag36 1.0 0.810502 0.074023 0.7682520000000003 1.0000\n Ag Ag37 1.0 0.263521 0.189498 0.7682520000000003 1.0000\n Ag Ag38 1.0 0.9259769999999999 0.736479 0.7682520000000003 1.0000\n Ag Ag39 1.0 0.810502 0.074023 0.23174800000000004 1.0000\n Ag Ag40 1.0 0.263521 0.189498 0.23174800000000004 1.0000\n Ag Ag41 1.0 0.9259769999999999 0.736479 0.23174800000000004 1.0000\n Ag Ag42 1.0 0.19139999999999982 0.9229029999999999 0.23825000000000002 1.0000\n Ag Ag43 1.0 0.731503 0.8086 0.23825000000000002 1.0000\n Ag Ag44 1.0 0.077097 0.268497 0.23825000000000002 1.0000\n Ag Ag45 1.0 0.666667 0.33333299999999993 0.694591 1.0000\n Ag Ag46 1.0 0.3333329999999999 0.6666669999999999 0.6947900000000001 1.0000\n Ag Ag47 1.0 0.3333329999999999 0.6666669999999999 0.3052100000000001 1.0000\n Ag Ag48 1.0 0.666667 0.33333299999999993 0.305409 1.0000\n Ag Ag49 1.0 0.13545 0.020335999999999996 0.0 1.0000\n Ag Ag50 1.0 0.884886 0.86455 0.0 1.0000\n Ag Ag51 1.0 0.979664 0.115114 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er14Ag51Zr\n_chemical_formula_sum \"Er14 Ag51 Zr1\"\n_cell_length_a 12.7247744\n_cell_length_b 12.7247744\n_cell_length_c 9.34994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000205999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.467331 0.32955 0.49999999999999994 1.0000\n Er Er2 1.0 0.86222 0.532669 0.49999999999999994 1.0000\n Er Er3 1.0 0.6704499999999999 0.13777999999999999 0.49999999999999994 1.0000\n Er Er4 1.0 0.5327249999999999 0.6716519999999999 0.49999999999999994 1.0000\n Er Er5 1.0 0.138927 0.467275 0.49999999999999994 1.0000\n Er Er6 1.0 0.32834799999999986 0.8610729999999998 0.49999999999999994 1.0000\n Er Er7 1.0 0.11287900000000008 0.727023 0.0 1.0000\n Er Er8 1.0 0.6141429999999999 0.8871209999999999 0.0 1.0000\n Er Er9 1.0 0.272977 0.385857 0.0 1.0000\n Er Er10 1.0 0.883075 0.283426 0.0 1.0000\n Er Er11 1.0 0.400351 0.116925 0.0 1.0000\n Er Er12 1.0 0.7165739999999999 0.5996489999999999 0.0 1.0000\n Er Er13 1.0 0.0 0.0 0.691621 1.0000\n Er Er14 1.0 0.0 0.0 0.30837900000000007 1.0000\n Ag Ag1 1.0 0.492761 0.37785599999999997 0.848223 1.0000\n Ag Ag2 1.0 0.885095 0.507239 0.848223 1.0000\n Ag Ag3 1.0 0.622144 0.114905 0.848223 1.0000\n Ag Ag4 1.0 0.505134 0.6207359999999998 0.8487390000000002 1.0000\n Ag Ag5 1.0 0.115602 0.494866 0.8487390000000002 1.0000\n Ag Ag6 1.0 0.3792639999999999 0.8843979999999998 0.8487390000000002 1.0000\n Ag Ag7 1.0 0.505134 0.6207359999999998 0.15126100000000006 1.0000\n Ag Ag8 1.0 0.115602 0.494866 0.15126100000000006 1.0000\n Ag Ag9 1.0 0.3792639999999999 0.8843979999999998 0.15126100000000006 1.0000\n Ag Ag10 1.0 0.492761 0.37785599999999997 0.151777 1.0000\n Ag Ag11 1.0 0.885095 0.507239 0.151777 1.0000\n Ag Ag12 1.0 0.622144 0.114905 0.151777 1.0000\n Ag Ag13 1.0 0.05937099999999998 0.8217019999999999 0.49999999999999994 1.0000\n Ag Ag14 1.0 0.7623310000000001 0.9406289999999999 0.49999999999999994 1.0000\n Ag Ag15 1.0 0.17829799999999998 0.23766899999999994 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.939806 0.178324 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.238518 0.060194 0.49999999999999994 1.0000\n Ag Ag18 1.0 0.821676 0.7614819999999999 0.49999999999999994 1.0000\n Ag Ag19 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ag Ag20 1.0 0.3333329999999999 0.6666669999999999 0.0 1.0000\n Ag Ag21 1.0 0.10506899999999998 0.665687 0.667128 1.0000\n Ag Ag22 1.0 0.560618 0.8949309999999998 0.667128 1.0000\n Ag Ag23 1.0 0.334313 0.4393819999999999 0.667128 1.0000\n Ag Ag24 1.0 0.894403 0.33495099999999994 0.6666240000000002 1.0000\n Ag Ag25 1.0 0.440548 0.10559699999999997 0.6666240000000002 1.0000\n Ag Ag26 1.0 0.6650490000000001 0.559452 0.6666240000000002 1.0000\n Ag Ag27 1.0 0.894403 0.33495099999999994 0.33337600000000006 1.0000\n Ag Ag28 1.0 0.440548 0.10559699999999997 0.33337600000000006 1.0000\n Ag Ag29 1.0 0.6650490000000001 0.559452 0.33337600000000006 1.0000\n Ag Ag30 1.0 0.10506899999999998 0.665687 0.3328720000000001 1.0000\n Ag Ag31 1.0 0.560618 0.8949309999999998 0.3328720000000001 1.0000\n Ag Ag32 1.0 0.334313 0.4393819999999999 0.3328720000000001 1.0000\n Ag Ag33 1.0 0.19139999999999982 0.9229029999999999 0.7617500000000001 1.0000\n Ag Ag34 1.0 0.731503 0.8086 0.7617500000000001 1.0000\n Ag Ag35 1.0 0.077097 0.268497 0.7617500000000001 1.0000\n Ag Ag36 1.0 0.810502 0.074023 0.7682520000000003 1.0000\n Ag Ag37 1.0 0.263521 0.189498 0.7682520000000003 1.0000\n Ag Ag38 1.0 0.9259769999999999 0.736479 0.7682520000000003 1.0000\n Ag Ag39 1.0 0.810502 0.074023 0.23174800000000004 1.0000\n Ag Ag40 1.0 0.263521 0.189498 0.23174800000000004 1.0000\n Ag Ag41 1.0 0.9259769999999999 0.736479 0.23174800000000004 1.0000\n Ag Ag42 1.0 0.19139999999999982 0.9229029999999999 0.23825000000000002 1.0000\n Ag Ag43 1.0 0.731503 0.8086 0.23825000000000002 1.0000\n Ag Ag44 1.0 0.077097 0.268497 0.23825000000000002 1.0000\n Ag Ag45 1.0 0.666667 0.33333299999999993 0.694591 1.0000\n Ag Ag46 1.0 0.3333329999999999 0.6666669999999999 0.6947900000000001 1.0000\n Ag Ag47 1.0 0.3333329999999999 0.6666669999999999 0.3052100000000001 1.0000\n Ag Ag48 1.0 0.666667 0.33333299999999993 0.305409 1.0000\n Ag Ag49 1.0 0.13545 0.020335999999999996 0.0 1.0000\n Ag Ag50 1.0 0.884886 0.86455 0.0 1.0000\n Ag Ag51 1.0 0.979664 0.115114 0.0 1.0000\n Zr Zr1 1.0 0.3243886899999999 0.8519787499999999 0.6738987660000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2dc86f7-1f46-4c51-a994-aa4097be8612", "mp_id": "mp-1217519", "action_prompt": "Insert a S atom in the line between atoms at indices 3 and 2, and the inserted atom must be 4.34 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th2V4Pb2O16\n_chemical_formula_sum \"Th2 V4 Pb2 O16\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th2V4Pb2O16S\n_chemical_formula_sum \"Th2 V4 Pb2 O16 S1\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n S S1 1.0 0.22093936480999998 0.30656993006999994 0.30343942317000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1185332e-1cf4-40a5-a463-8ab80747b85f", "mp_id": "mp-1039565", "action_prompt": "Insert a Na atom in the line between atoms at indices 3 and 1, and the inserted atom must be 4.19 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Mg10\n_chemical_formula_sum \"Ce2 Mg10\"\n_cell_length_a 5.24575518\n_cell_length_b 3.09210841\n_cell_length_c 17.95839835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.49999999999999994 0.7250776599999998 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.0 0.22507766 1.0000\n Mg Mg1 1.0 0.0 0.0 0.9996838100000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.65518236 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.83649864 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.55436361 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.8958609099999999 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.49968381 1.0000\n Mg Mg7 1.0 0.0 0.49999999999999994 0.15518236 1.0000\n Mg Mg8 1.0 0.0 0.0 0.33649864 1.0000\n Mg Mg9 1.0 0.49999999999999994 0.49999999999999994 0.05436361 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.49999999999999994 0.39586091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Mg10Na\n_chemical_formula_sum \"Ce2 Mg10 Na1\"\n_cell_length_a 5.24575518\n_cell_length_b 3.09210841\n_cell_length_c 17.95839835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.49999999999999994 0.7250776599999998 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.0 0.22507766 1.0000\n Mg Mg1 1.0 0.0 0.0 0.9996838100000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.65518236 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.83649864 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.0 0.55436361 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.8958609099999999 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.49968381 1.0000\n Mg Mg7 1.0 0.0 0.49999999999999994 0.15518236 1.0000\n Mg Mg8 1.0 0.0 0.0 0.33649864 1.0000\n Mg Mg9 1.0 0.49999999999999994 0.49999999999999994 0.05436361 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.49999999999999994 0.39586091 1.0000\n Na Na1 1.0 0.25699999999999995 0.0 0.43410854419999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f177a0f-1177-4c22-9dcb-b1011fc261ac", "mp_id": "mp-627601", "action_prompt": "Insert a Ge atom in the line between atoms at indices 10 and 14, and the inserted atom must be 2.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Sb4S8\n_chemical_formula_sum \"Ag4 Sb4 S8\"\n_cell_length_a 7.44579064\n_cell_length_b 7.44579064\n_cell_length_c 13.57904443\n_cell_angle_alpha 84.22146683\n_cell_angle_beta 84.22146683\n_cell_angle_gamma 45.79840505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.9943120000000001 0.999375 0.008508 1.0000\n Ag Ag2 1.0 0.49479499999999993 0.487181 0.50003 1.0000\n Ag Ag3 1.0 0.4871809999999999 0.494795 3e-05 1.0000\n Ag Ag4 1.0 0.9993750000000001 0.994312 0.508508 1.0000\n Sb Sb1 1.0 0.661879 0.765143 0.86374 1.0000\n Sb Sb2 1.0 0.22825299999999998 0.323104 0.6528260000000001 1.0000\n Sb Sb3 1.0 0.7651430000000001 0.661879 0.36374 1.0000\n Sb Sb4 1.0 0.32310400000000006 0.228253 0.152826 1.0000\n S S1 1.0 0.5287399999999999 0.800227 0.21227300000000002 1.0000\n S S2 1.0 0.8156930000000006 0.294473 0.37061400000000005 1.0000\n S S3 1.0 0.675989 0.20143999999999998 0.139509 1.0000\n S S4 1.0 0.2014400000000001 0.675989 0.639509 1.0000\n S S5 1.0 0.18831299999999998 0.469481 0.3025 1.0000\n S S6 1.0 0.4694809999999999 0.188313 0.8025 1.0000\n S S7 1.0 0.8002270000000001 0.52874 0.712273 1.0000\n S S8 1.0 0.29447299999999993 0.8156930000000001 0.870614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Sb4S8Ge\n_chemical_formula_sum \"Ag4 Sb4 S8 Ge1\"\n_cell_length_a 7.44579064\n_cell_length_b 7.44579064\n_cell_length_c 13.57904443\n_cell_angle_alpha 84.22146683\n_cell_angle_beta 84.22146683\n_cell_angle_gamma 45.79840505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.9943120000000001 0.999375 0.008508 1.0000\n Ag Ag2 1.0 0.49479499999999993 0.487181 0.50003 1.0000\n Ag Ag3 1.0 0.4871809999999999 0.494795 3e-05 1.0000\n Ag Ag4 1.0 0.9993750000000001 0.994312 0.508508 1.0000\n Sb Sb1 1.0 0.661879 0.765143 0.86374 1.0000\n Sb Sb2 1.0 0.22825299999999998 0.323104 0.6528260000000001 1.0000\n Sb Sb3 1.0 0.7651430000000001 0.661879 0.36374 1.0000\n Sb Sb4 1.0 0.32310400000000006 0.228253 0.152826 1.0000\n S S1 1.0 0.5287399999999999 0.800227 0.21227300000000002 1.0000\n S S2 1.0 0.8156930000000006 0.294473 0.37061400000000005 1.0000\n S S3 1.0 0.675989 0.20143999999999998 0.139509 1.0000\n S S4 1.0 0.2014400000000001 0.675989 0.639509 1.0000\n S S5 1.0 0.18831299999999998 0.469481 0.3025 1.0000\n S S6 1.0 0.4694809999999999 0.188313 0.8025 1.0000\n S S7 1.0 0.8002270000000001 0.52874 0.712273 1.0000\n S S8 1.0 0.29447299999999993 0.8156930000000001 0.870614 1.0000\n Ge Ge1 1.0 0.704812216 0.27737359999999994 0.272390248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e2f765b-b1ee-4f49-bdc1-ea3bd20d5d2a", "mp_id": "mp-559593", "action_prompt": "Insert a Ca atom in the line between atoms at indices 27 and 6, and the inserted atom must be 2.20 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6Ca\n_chemical_formula_sum \"P3 S9 N15 F6 Ca1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n Ca Ca1 1.0 0.74645394 0.407384279 0.40738427900000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "738673a4-dd2a-44e3-b79b-6b4342d4e6fd", "mp_id": "mp-1576333", "action_prompt": "Insert a Sn atom in the line between atoms at indices 0 and 4, and the inserted atom must be 0.80 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Al2W4O16\n_chemical_formula_sum \"Mn2 Al2 W4 O16\"\n_cell_length_a 5.12278566\n_cell_length_b 5.674278\n_cell_length_c 9.27022947\n_cell_angle_alpha 90.00001642999999\n_cell_angle_beta 91.56680175999999\n_cell_angle_gamma 90.00004220000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.250001 0.643014 0.75 1.0000\n Mn Mn2 1.0 0.749999 0.34652 0.25 1.0000\n Al Al1 1.0 0.25 0.6563040000000001 0.25 1.0000\n Al Al2 1.0 0.75 0.335381 0.75 1.0000\n W W1 1.0 0.248008 0.169491 0.5011999999999999 1.0000\n W W2 1.0 0.251991 0.169491 0.9988 1.0000\n W W3 1.0 0.74327 0.837915 0.4978439999999999 1.0000\n W W4 1.0 0.75673 0.837915 0.002156 1.0000\n O O1 1.0 0.376709 0.3973880000000001 0.130468 1.0000\n O O2 1.0 0.12328999999999998 0.3973880000000001 0.3695319999999999 1.0000\n O O3 1.0 0.624445 0.608928 0.875191 1.0000\n O O4 1.0 0.875555 0.608928 0.62481 1.0000\n O O5 1.0 0.431533 0.885659 0.60752 1.0000\n O O6 1.0 0.068466 0.88566 0.89248 1.0000\n O O7 1.0 0.584215 0.11504800000000003 0.392728 1.0000\n O O8 1.0 0.9157860000000001 0.11504800000000003 0.10727199999999999 1.0000\n O O9 1.0 0.931033 0.6446060000000001 0.139315 1.0000\n O O10 1.0 0.568967 0.6446060000000001 0.360685 1.0000\n O O11 1.0 0.061176 0.358713 0.8560529999999997 1.0000\n O O12 1.0 0.438824 0.358713 0.643947 1.0000\n O O13 1.0 0.428283 0.8785790000000002 0.11307499999999998 1.0000\n O O14 1.0 0.581538 0.11306400000000001 0.883314 1.0000\n O O15 1.0 0.07171700000000002 0.878578 0.386925 1.0000\n O O16 1.0 0.918461 0.113065 0.6166849999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Al2W4O16Sn\n_chemical_formula_sum \"Mn2 Al2 W4 O16 Sn1\"\n_cell_length_a 5.12278566\n_cell_length_b 5.674278\n_cell_length_c 9.27022947\n_cell_angle_alpha 90.00001642999999\n_cell_angle_beta 91.56680175999999\n_cell_angle_gamma 90.00004220000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.250001 0.643014 0.75 1.0000\n Mn Mn2 1.0 0.749999 0.34652 0.25 1.0000\n Al Al1 1.0 0.25 0.6563040000000001 0.25 1.0000\n Al Al2 1.0 0.75 0.335381 0.75 1.0000\n W W1 1.0 0.248008 0.169491 0.5011999999999999 1.0000\n W W2 1.0 0.251991 0.169491 0.9988 1.0000\n W W3 1.0 0.74327 0.837915 0.4978439999999999 1.0000\n W W4 1.0 0.75673 0.837915 0.002156 1.0000\n O O1 1.0 0.376709 0.3973880000000001 0.130468 1.0000\n O O2 1.0 0.12328999999999998 0.3973880000000001 0.3695319999999999 1.0000\n O O3 1.0 0.624445 0.608928 0.875191 1.0000\n O O4 1.0 0.875555 0.608928 0.62481 1.0000\n O O5 1.0 0.431533 0.885659 0.60752 1.0000\n O O6 1.0 0.068466 0.88566 0.89248 1.0000\n O O7 1.0 0.584215 0.11504800000000003 0.392728 1.0000\n O O8 1.0 0.9157860000000001 0.11504800000000003 0.10727199999999999 1.0000\n O O9 1.0 0.931033 0.6446060000000001 0.139315 1.0000\n O O10 1.0 0.568967 0.6446060000000001 0.360685 1.0000\n O O11 1.0 0.061176 0.358713 0.8560529999999997 1.0000\n O O12 1.0 0.438824 0.358713 0.643947 1.0000\n O O13 1.0 0.428283 0.8785790000000002 0.11307499999999998 1.0000\n O O14 1.0 0.581538 0.11306400000000001 0.883314 1.0000\n O O15 1.0 0.07171700000000002 0.878578 0.386925 1.0000\n O O16 1.0 0.918461 0.113065 0.6166849999999999 1.0000\n Sn Sn1 1.0 0.249550582 0.5359978020000001 0.6937711999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab5fca49-bb60-4a5d-addd-092559d578f5", "mp_id": "mp-1190028", "action_prompt": "Insert a Si atom in the line between atoms at indices 14 and 16, and the inserted atom must be 2.79 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm3Al9Ni6\n_chemical_formula_sum \"Tm3 Al9 Ni6\"\n_cell_length_a 8.89713641\n_cell_length_b 8.89713641\n_cell_length_c 4.02623636\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.6666670000000002 0.33333300000000016 0.4999999999999999 1.0000\n Tm Tm3 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.70229882 0.70229882 0.4999999999999999 1.0000\n Al Al5 1.0 0.29770118000000007 0.0 0.4999999999999999 1.0000\n Al Al6 1.0 0.0 0.29770118 0.4999999999999999 1.0000\n Al Al7 1.0 0.29770118000000007 0.29770118 0.4999999999999999 1.0000\n Al Al8 1.0 0.70229882 0.0 0.4999999999999999 1.0000\n Al Al9 1.0 0.0 0.70229882 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.81927235 0.18072765 0.0 1.0000\n Ni Ni2 1.0 0.81927235 0.63854369 0.0 1.0000\n Ni Ni3 1.0 0.36145631 0.18072765 0.0 1.0000\n Ni Ni4 1.0 0.18072765 0.81927235 0.0 1.0000\n Ni Ni5 1.0 0.63854369 0.81927235 0.0 1.0000\n Ni Ni6 1.0 0.18072765 0.36145631 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm3Al9Ni6Si\n_chemical_formula_sum \"Tm3 Al9 Ni6 Si1\"\n_cell_length_a 8.89713641\n_cell_length_b 8.89713641\n_cell_length_c 4.02623636\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.6666670000000002 0.33333300000000016 0.4999999999999999 1.0000\n Tm Tm3 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.70229882 0.70229882 0.4999999999999999 1.0000\n Al Al5 1.0 0.29770118000000007 0.0 0.4999999999999999 1.0000\n Al Al6 1.0 0.0 0.29770118 0.4999999999999999 1.0000\n Al Al7 1.0 0.29770118000000007 0.29770118 0.4999999999999999 1.0000\n Al Al8 1.0 0.70229882 0.0 0.4999999999999999 1.0000\n Al Al9 1.0 0.0 0.70229882 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.81927235 0.18072765 0.0 1.0000\n Ni Ni2 1.0 0.81927235 0.63854369 0.0 1.0000\n Ni Ni3 1.0 0.36145631 0.18072765 0.0 1.0000\n Ni Ni4 1.0 0.18072765 0.81927235 0.0 1.0000\n Ni Ni5 1.0 0.63854369 0.81927235 0.0 1.0000\n Ni Ni6 1.0 0.18072765 0.36145631 0.0 1.0000\n Si Si1 1.0 0.51828776708 0.5421439502 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "108c0ef7-43c7-4a61-bbdc-ef82dbb05c54", "mp_id": "mp-1198979", "action_prompt": "Insert a In atom in the line between atoms at indices 2 and 25, and the inserted atom must be 0.48 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Na14MgTl18\n_chemical_formula_sum \"K6 Na14 Mg1 Tl18\"\n_cell_length_a 10.60143563\n_cell_length_b 10.60143563\n_cell_length_c 10.60143563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.18739276 0.0 1.0000\n K K2 1.0 0.49999999999999994 0.8126072400000001 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.18739276 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.8126072400000001 1.0000\n K K5 1.0 0.18739276 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.8126072400000001 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.7189864500000002 0.28101355 0.28101355 1.0000\n Na Na2 1.0 0.28101355 0.28101355 0.7189864500000002 1.0000\n Na Na3 1.0 0.28101355 0.7189864500000002 0.28101355 1.0000\n Na Na4 1.0 0.7189864500000002 0.7189864500000002 0.7189864500000002 1.0000\n Na Na5 1.0 0.28101355 0.7189864500000002 0.7189864500000002 1.0000\n Na Na6 1.0 0.7189864500000002 0.7189864500000002 0.28101355 1.0000\n Na Na7 1.0 0.7189864500000002 0.28101355 0.7189864500000002 1.0000\n Na Na8 1.0 0.28101355 0.28101355 0.28101355 1.0000\n Na Na9 1.0 0.0 0.33087146 0.49999999999999994 1.0000\n Na Na10 1.0 0.0 0.6691285400000001 0.49999999999999994 1.0000\n Na Na11 1.0 0.49999999999999994 0.0 0.33087146 1.0000\n Na Na12 1.0 0.49999999999999994 0.0 0.6691285400000001 1.0000\n Na Na13 1.0 0.33087146 0.49999999999999994 0.0 1.0000\n Na Na14 1.0 0.6691285400000001 0.49999999999999994 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.27953195 0.49999999999999994 1.0000\n Tl Tl2 1.0 0.49999999999999994 0.7204680500000001 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.49999999999999994 0.49999999999999994 0.27953195 1.0000\n Tl Tl4 1.0 0.49999999999999994 0.49999999999999994 0.7204680500000001 1.0000\n Tl Tl5 1.0 0.27953195 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl6 1.0 0.7204680500000001 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl7 1.0 0.7462249400000001 0.0 0.15488897 1.0000\n Tl Tl8 1.0 0.25377506 0.0 0.84511103 1.0000\n Tl Tl9 1.0 0.25377506 0.0 0.15488897 1.0000\n Tl Tl10 1.0 0.7462249400000001 0.0 0.84511103 1.0000\n Tl Tl11 1.0 0.15488897 0.7462249400000001 0.0 1.0000\n Tl Tl12 1.0 0.84511103 0.25377506 0.0 1.0000\n Tl Tl13 1.0 0.15488897 0.25377506 0.0 1.0000\n Tl Tl14 1.0 0.84511103 0.7462249400000001 0.0 1.0000\n Tl Tl15 1.0 0.0 0.15488897 0.7462249400000001 1.0000\n Tl Tl16 1.0 0.0 0.84511103 0.25377506 1.0000\n Tl Tl17 1.0 0.0 0.15488897 0.25377506 1.0000\n Tl Tl18 1.0 0.0 0.84511103 0.7462249400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Na14MgTl18In\n_chemical_formula_sum \"K6 Na14 Mg1 Tl18 In1\"\n_cell_length_a 10.60143563\n_cell_length_b 10.60143563\n_cell_length_c 10.60143563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.18739276 0.0 1.0000\n K K2 1.0 0.49999999999999994 0.8126072400000001 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.18739276 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.8126072400000001 1.0000\n K K5 1.0 0.18739276 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.8126072400000001 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.7189864500000002 0.28101355 0.28101355 1.0000\n Na Na2 1.0 0.28101355 0.28101355 0.7189864500000002 1.0000\n Na Na3 1.0 0.28101355 0.7189864500000002 0.28101355 1.0000\n Na Na4 1.0 0.7189864500000002 0.7189864500000002 0.7189864500000002 1.0000\n Na Na5 1.0 0.28101355 0.7189864500000002 0.7189864500000002 1.0000\n Na Na6 1.0 0.7189864500000002 0.7189864500000002 0.28101355 1.0000\n Na Na7 1.0 0.7189864500000002 0.28101355 0.7189864500000002 1.0000\n Na Na8 1.0 0.28101355 0.28101355 0.28101355 1.0000\n Na Na9 1.0 0.0 0.33087146 0.49999999999999994 1.0000\n Na Na10 1.0 0.0 0.6691285400000001 0.49999999999999994 1.0000\n Na Na11 1.0 0.49999999999999994 0.0 0.33087146 1.0000\n Na Na12 1.0 0.49999999999999994 0.0 0.6691285400000001 1.0000\n Na Na13 1.0 0.33087146 0.49999999999999994 0.0 1.0000\n Na Na14 1.0 0.6691285400000001 0.49999999999999994 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.27953195 0.49999999999999994 1.0000\n Tl Tl2 1.0 0.49999999999999994 0.7204680500000001 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.49999999999999994 0.49999999999999994 0.27953195 1.0000\n Tl Tl4 1.0 0.49999999999999994 0.49999999999999994 0.7204680500000001 1.0000\n Tl Tl5 1.0 0.27953195 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl6 1.0 0.7204680500000001 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl7 1.0 0.7462249400000001 0.0 0.15488897 1.0000\n Tl Tl8 1.0 0.25377506 0.0 0.84511103 1.0000\n Tl Tl9 1.0 0.25377506 0.0 0.15488897 1.0000\n Tl Tl10 1.0 0.7462249400000001 0.0 0.84511103 1.0000\n Tl Tl11 1.0 0.15488897 0.7462249400000001 0.0 1.0000\n Tl Tl12 1.0 0.84511103 0.25377506 0.0 1.0000\n Tl Tl13 1.0 0.15488897 0.25377506 0.0 1.0000\n Tl Tl14 1.0 0.84511103 0.7462249400000001 0.0 1.0000\n Tl Tl15 1.0 0.0 0.15488897 0.7462249400000001 1.0000\n Tl Tl16 1.0 0.0 0.84511103 0.25377506 1.0000\n Tl Tl17 1.0 0.0 0.15488897 0.25377506 1.0000\n Tl Tl18 1.0 0.0 0.84511103 0.7462249400000001 1.0000\n In In1 1.0 0.02990991865 0.49999999999999994 0.22084173467999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adb0d89f-ab7c-494c-8cf6-ca56e0f488ca", "mp_id": "mp-1272968", "action_prompt": "Insert a O atom in the line between atoms at indices 10 and 0, and the inserted atom must be 2.41 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V4O8\n_chemical_formula_sum \"Na2 V4 O8\"\n_cell_length_a 5.19210069\n_cell_length_b 5.94416701\n_cell_length_c 6.629173150000001\n_cell_angle_alpha 116.63727697\n_cell_angle_beta 103.43049897\n_cell_angle_gamma 89.99560242\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.749983 0.6928420000000001 0.0035119999999999995 1.0000\n Na Na2 1.0 0.250069 0.31040600000000007 0.003519 1.0000\n V V1 1.0 0.753353 0.6198240000000002 0.49288899999999997 1.0000\n V V2 1.0 0.748303 0.127718 0.505947 1.0000\n V V3 1.0 0.248257 0.3783020000000001 0.505984 1.0000\n V V4 1.0 0.253422 0.8730950000000002 0.492735 1.0000\n O O1 1.0 0.034046 0.528639 0.31107 1.0000\n O O2 1.0 0.473737 0.2252910000000001 0.68917 1.0000\n O O3 1.0 0.97368 0.463816 0.689075 1.0000\n O O4 1.0 0.534112 0.782432 0.310953 1.0000\n O O5 1.0 0.46001000000000003 0.6968900000000001 0.674511 1.0000\n O O6 1.0 0.030511 0.05377 0.323017 1.0000\n O O7 1.0 0.530433 0.2693130000000001 0.323099 1.0000\n O O8 1.0 0.960085 0.977661 0.674518 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V4O9\n_chemical_formula_sum \"Na2 V4 O9\"\n_cell_length_a 5.19210069\n_cell_length_b 5.94416701\n_cell_length_c 6.629173150000001\n_cell_angle_alpha 116.63727697\n_cell_angle_beta 103.43049897\n_cell_angle_gamma 89.99560242\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.749983 0.6928420000000001 0.0035119999999999995 1.0000\n Na Na2 1.0 0.250069 0.31040600000000007 0.003519 1.0000\n V V1 1.0 0.753353 0.6198240000000002 0.49288899999999997 1.0000\n V V2 1.0 0.748303 0.127718 0.505947 1.0000\n V V3 1.0 0.248257 0.3783020000000001 0.505984 1.0000\n V V4 1.0 0.253422 0.8730950000000002 0.492735 1.0000\n O O1 1.0 0.034046 0.528639 0.31107 1.0000\n O O2 1.0 0.473737 0.2252910000000001 0.68917 1.0000\n O O3 1.0 0.97368 0.463816 0.689075 1.0000\n O O4 1.0 0.534112 0.782432 0.310953 1.0000\n O O5 1.0 0.46001000000000003 0.6968900000000001 0.674511 1.0000\n O O6 1.0 0.030511 0.05377 0.323017 1.0000\n O O7 1.0 0.530433 0.2693130000000001 0.323099 1.0000\n O O8 1.0 0.960085 0.977661 0.674518 1.0000\n O O9 1.0 0.599487013 0.6949429120000001 0.351760481 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da4db501-f67b-4dae-93c6-7ca606aa1f04", "mp_id": "mp-1191019", "action_prompt": "Insert a Si atom in the line between atoms at indices 19 and 0, and the inserted atom must be 1.88 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Mn12P7\n_chemical_formula_sum \"Er2 Mn12 P7\"\n_cell_length_a 9.28351044\n_cell_length_b 9.28351044\n_cell_length_c 3.583117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.333333 0.666667 0.0 1.0000\n Er Er2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Mn Mn1 1.0 0.043735 0.283654 0.0 1.0000\n Mn Mn2 1.0 0.716346 0.760081 0.0 1.0000\n Mn Mn3 1.0 0.23991899999999997 0.956265 0.0 1.0000\n Mn Mn4 1.0 0.547142 0.05697799999999998 0.0 1.0000\n Mn Mn5 1.0 0.9430219999999999 0.490165 0.0 1.0000\n Mn Mn6 1.0 0.509835 0.452858 0.0 1.0000\n Mn Mn7 1.0 0.6212619999999996 0.8964319999999997 0.4999999999999998 1.0000\n Mn Mn8 1.0 0.10356799999999997 0.72483 0.4999999999999998 1.0000\n Mn Mn9 1.0 0.2751699999999999 0.37873799999999985 0.4999999999999998 1.0000\n Mn Mn10 1.0 0.7912519999999997 0.229777 0.4999999999999998 1.0000\n Mn Mn11 1.0 0.7702229999999999 0.561475 0.4999999999999998 1.0000\n Mn Mn12 1.0 0.438525 0.2087479999999999 0.4999999999999998 1.0000\n P P1 1.0 0.787709 0.042556 0.0 1.0000\n P P2 1.0 0.957444 0.745153 0.0 1.0000\n P P3 1.0 0.254847 0.212291 0.0 1.0000\n P P4 1.0 0.38452200000000014 0.924109 0.4999999999999998 1.0000\n P P5 1.0 0.07589099999999993 0.460414 0.4999999999999998 1.0000\n P P6 1.0 0.539586 0.615478 0.4999999999999998 1.0000\n P P7 1.0 0.6666669999999999 0.3333329999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Mn12P7Si\n_chemical_formula_sum \"Er2 Mn12 P7 Si1\"\n_cell_length_a 9.28351044\n_cell_length_b 9.28351044\n_cell_length_c 3.583117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.333333 0.666667 0.0 1.0000\n Er Er2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Mn Mn1 1.0 0.043735 0.283654 0.0 1.0000\n Mn Mn2 1.0 0.716346 0.760081 0.0 1.0000\n Mn Mn3 1.0 0.23991899999999997 0.956265 0.0 1.0000\n Mn Mn4 1.0 0.547142 0.05697799999999998 0.0 1.0000\n Mn Mn5 1.0 0.9430219999999999 0.490165 0.0 1.0000\n Mn Mn6 1.0 0.509835 0.452858 0.0 1.0000\n Mn Mn7 1.0 0.6212619999999996 0.8964319999999997 0.4999999999999998 1.0000\n Mn Mn8 1.0 0.10356799999999997 0.72483 0.4999999999999998 1.0000\n Mn Mn9 1.0 0.2751699999999999 0.37873799999999985 0.4999999999999998 1.0000\n Mn Mn10 1.0 0.7912519999999997 0.229777 0.4999999999999998 1.0000\n Mn Mn11 1.0 0.7702229999999999 0.561475 0.4999999999999998 1.0000\n Mn Mn12 1.0 0.438525 0.2087479999999999 0.4999999999999998 1.0000\n P P1 1.0 0.787709 0.042556 0.0 1.0000\n P P2 1.0 0.957444 0.745153 0.0 1.0000\n P P3 1.0 0.254847 0.212291 0.0 1.0000\n P P4 1.0 0.38452200000000014 0.924109 0.4999999999999998 1.0000\n P P5 1.0 0.07589099999999993 0.460414 0.4999999999999998 1.0000\n P P6 1.0 0.539586 0.615478 0.4999999999999998 1.0000\n P P7 1.0 0.6666669999999999 0.3333329999999998 0.0 1.0000\n Si Si1 1.0 0.402634008 0.649467496 0.1679999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25b594b4-26a5-4d93-8334-988cf3c68e5a", "mp_id": "mp-1216954", "action_prompt": "Insert a Lr atom in the line between atoms at indices 3 and 4, and the inserted atom must be 1.36 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6\n_chemical_formula_sum \"Tm6 Sc6 Ge6\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6Lr\n_chemical_formula_sum \"Tm6 Sc6 Ge6 Lr1\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n Lr Lr1 1.0 0.24995962 0.62796463 0.202347735 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f06147b-cee0-477d-a4de-430983d942de", "mp_id": "mp-1359492", "action_prompt": "Insert a O atom in the line between atoms at indices 9 and 34, and the inserted atom must be 3.88 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Zn2Cu2Bi4F28\n_chemical_formula_sum \"Ba4 Zn2 Cu2 Bi4 F28\"\n_cell_length_a 7.76955665\n_cell_length_b 7.76955665\n_cell_length_c 16.18337066\n_cell_angle_alpha 89.94437581999999\n_cell_angle_beta 89.94437581999999\n_cell_angle_gamma 40.43900933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.721246 0.916578 0.626122 1.0000\n Ba Ba2 1.0 0.916578 0.721246 0.126122 1.0000\n Ba Ba3 1.0 0.27875399999999984 0.083422 0.373878 1.0000\n Ba Ba4 1.0 0.08342200000000001 0.278754 0.873878 1.0000\n Zn Zn1 1.0 0.43840599999999996 0.5615939999999999 0.7500000000000003 1.0000\n Zn Zn2 1.0 0.561594 0.43840599999999996 0.25 1.0000\n Cu Cu1 1.0 0.5000000000000001 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.5000000000000001 0.4999999999999998 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.8407440000000002 0.9426879999999999 0.877084 1.0000\n Bi Bi2 1.0 0.159256 0.057312 0.122916 1.0000\n Bi Bi3 1.0 0.942688 0.8407439999999999 0.377084 1.0000\n Bi Bi4 1.0 0.05731200000000005 0.15925599999999995 0.622916 1.0000\n F F1 1.0 0.863863 0.17924799999999994 0.327196 1.0000\n F F2 1.0 0.573638 0.133008 0.453946 1.0000\n F F3 1.0 0.4263620000000001 0.866992 0.546054 1.0000\n F F4 1.0 0.10717499999999999 0.400126 0.598304 1.0000\n F F5 1.0 0.609829 0.341609 0.606787 1.0000\n F F6 1.0 0.658391 0.39017099999999993 0.893213 1.0000\n F F7 1.0 0.13300800000000002 0.5736379999999999 0.953946 1.0000\n F F8 1.0 0.820752 0.13613699999999998 0.172804 1.0000\n F F9 1.0 0.992952 0.648608 0.7806160000000003 1.0000\n F F10 1.0 0.8928250000000001 0.5998739999999999 0.401696 1.0000\n F F11 1.0 0.5623320000000002 0.22772199999999995 0.762478 1.0000\n F F12 1.0 0.5998740000000001 0.8928249999999999 0.901696 1.0000\n F F13 1.0 0.22772200000000006 0.5623319999999999 0.262478 1.0000\n F F14 1.0 0.43766800000000017 0.7722779999999998 0.2375220000000001 1.0000\n F F15 1.0 0.341609 0.609829 0.106787 1.0000\n F F16 1.0 0.007048000000000032 0.351392 0.219384 1.0000\n F F17 1.0 0.280542 0.872658 0.985794 1.0000\n F F18 1.0 0.13613700000000017 0.8207519999999999 0.672804 1.0000\n F F19 1.0 0.719458 0.127342 0.014206 1.0000\n F F20 1.0 0.8726579999999998 0.2805419999999999 0.485794 1.0000\n F F21 1.0 0.8669919999999999 0.426362 0.046054 1.0000\n F F22 1.0 0.772278 0.43766799999999995 0.737522 1.0000\n F F23 1.0 0.6486080000000001 0.9929519999999997 0.280616 1.0000\n F F24 1.0 0.12734200000000023 0.7194579999999998 0.514206 1.0000\n F F25 1.0 0.3901710000000001 0.6583909999999998 0.393213 1.0000\n F F26 1.0 0.17924800000000013 0.8638629999999999 0.827196 1.0000\n F F27 1.0 0.3513919999999998 0.007047999999999998 0.719384 1.0000\n F F28 1.0 0.40012599999999976 0.10717499999999999 0.098304 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Zn2Cu2Bi4F28O\n_chemical_formula_sum \"Ba4 Zn2 Cu2 Bi4 F28 O1\"\n_cell_length_a 7.76955665\n_cell_length_b 7.76955665\n_cell_length_c 16.18337066\n_cell_angle_alpha 89.94437581999999\n_cell_angle_beta 89.94437581999999\n_cell_angle_gamma 40.43900933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.721246 0.916578 0.626122 1.0000\n Ba Ba2 1.0 0.916578 0.721246 0.126122 1.0000\n Ba Ba3 1.0 0.27875399999999984 0.083422 0.373878 1.0000\n Ba Ba4 1.0 0.08342200000000001 0.278754 0.873878 1.0000\n Zn Zn1 1.0 0.43840599999999996 0.5615939999999999 0.7500000000000003 1.0000\n Zn Zn2 1.0 0.561594 0.43840599999999996 0.25 1.0000\n Cu Cu1 1.0 0.5000000000000001 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.5000000000000001 0.4999999999999998 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.8407440000000002 0.9426879999999999 0.877084 1.0000\n Bi Bi2 1.0 0.159256 0.057312 0.122916 1.0000\n Bi Bi3 1.0 0.942688 0.8407439999999999 0.377084 1.0000\n Bi Bi4 1.0 0.05731200000000005 0.15925599999999995 0.622916 1.0000\n F F1 1.0 0.863863 0.17924799999999994 0.327196 1.0000\n F F2 1.0 0.573638 0.133008 0.453946 1.0000\n F F3 1.0 0.4263620000000001 0.866992 0.546054 1.0000\n F F4 1.0 0.10717499999999999 0.400126 0.598304 1.0000\n F F5 1.0 0.609829 0.341609 0.606787 1.0000\n F F6 1.0 0.658391 0.39017099999999993 0.893213 1.0000\n F F7 1.0 0.13300800000000002 0.5736379999999999 0.953946 1.0000\n F F8 1.0 0.820752 0.13613699999999998 0.172804 1.0000\n F F9 1.0 0.992952 0.648608 0.7806160000000003 1.0000\n F F10 1.0 0.8928250000000001 0.5998739999999999 0.401696 1.0000\n F F11 1.0 0.5623320000000002 0.22772199999999995 0.762478 1.0000\n F F12 1.0 0.5998740000000001 0.8928249999999999 0.901696 1.0000\n F F13 1.0 0.22772200000000006 0.5623319999999999 0.262478 1.0000\n F F14 1.0 0.43766800000000017 0.7722779999999998 0.2375220000000001 1.0000\n F F15 1.0 0.341609 0.609829 0.106787 1.0000\n F F16 1.0 0.007048000000000032 0.351392 0.219384 1.0000\n F F17 1.0 0.280542 0.872658 0.985794 1.0000\n F F18 1.0 0.13613700000000017 0.8207519999999999 0.672804 1.0000\n F F19 1.0 0.719458 0.127342 0.014206 1.0000\n F F20 1.0 0.8726579999999998 0.2805419999999999 0.485794 1.0000\n F F21 1.0 0.8669919999999999 0.426362 0.046054 1.0000\n F F22 1.0 0.772278 0.43766799999999995 0.737522 1.0000\n F F23 1.0 0.6486080000000001 0.9929519999999997 0.280616 1.0000\n F F24 1.0 0.12734200000000023 0.7194579999999998 0.514206 1.0000\n F F25 1.0 0.3901710000000001 0.6583909999999998 0.393213 1.0000\n F F26 1.0 0.17924800000000013 0.8638629999999999 0.827196 1.0000\n F F27 1.0 0.3513919999999998 0.007047999999999998 0.719384 1.0000\n F F28 1.0 0.40012599999999976 0.10717499999999999 0.098304 1.0000\n O O1 1.0 0.3354227200000001 0.39414239999999984 0.179688 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b44bdd5-9be9-48d8-90ac-0cb43b1e9c6b", "mp_id": "mp-1209592", "action_prompt": "Insert a Ga atom in the line between atoms at indices 23 and 2, and the inserted atom must be 8.69 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8O24\n_chemical_formula_sum \"P8 O24\"\n_cell_length_a 7.70112773\n_cell_length_b 7.70112773\n_cell_length_c 13.232513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.47173892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.29442500000000005 0.705575 0.49999999999999994 1.0000\n P P2 1.0 0.705575 0.29442500000000016 0.49999999999999994 1.0000\n P P3 1.0 0.205575 0.7944250000000004 0.0 1.0000\n P P4 1.0 0.794425 0.2055750000000001 0.0 1.0000\n P P5 1.0 0.538846 0.538846 0.642701 1.0000\n P P6 1.0 0.461154 0.461154 0.3572990000000001 1.0000\n P P7 1.0 0.9611540000000001 0.9611540000000003 0.14270100000000002 1.0000\n P P8 1.0 0.038846 0.038846 0.8572990000000003 1.0000\n O O1 1.0 0.463342 0.689438 0.571135 1.0000\n O O2 1.0 0.536658 0.310562 0.428865 1.0000\n O O3 1.0 0.036658 0.8105620000000002 0.071135 1.0000\n O O4 1.0 0.189438 0.963342 0.928865 1.0000\n O O5 1.0 0.963342 0.18943800000000008 0.928865 1.0000\n O O6 1.0 0.810562 0.036658 0.071135 1.0000\n O O7 1.0 0.310562 0.5366580000000003 0.428865 1.0000\n O O8 1.0 0.689438 0.46334200000000014 0.571135 1.0000\n O O9 1.0 0.903977 0.9039770000000004 0.828865 1.0000\n O O10 1.0 0.096023 0.096023 0.171135 1.0000\n O O11 1.0 0.5960230000000001 0.596023 0.328865 1.0000\n O O12 1.0 0.403977 0.403977 0.6711350000000003 1.0000\n O O13 1.0 0.699475 0.125222 0.5570670000000001 1.0000\n O O14 1.0 0.300525 0.8747780000000003 0.442933 1.0000\n O O15 1.0 0.800525 0.37477800000000017 0.05706700000000002 1.0000\n O O16 1.0 0.625222 0.1994750000000001 0.9429330000000002 1.0000\n O O17 1.0 0.19947500000000007 0.625222 0.9429330000000002 1.0000\n O O18 1.0 0.374778 0.8005250000000004 0.05706700000000002 1.0000\n O O19 1.0 0.874778 0.300525 0.442933 1.0000\n O O20 1.0 0.125222 0.699475 0.5570670000000001 1.0000\n O O21 1.0 0.613728 0.6137280000000004 0.7385760000000003 1.0000\n O O22 1.0 0.386272 0.386272 0.261424 1.0000\n O O23 1.0 0.886272 0.886272 0.23857600000000007 1.0000\n O O24 1.0 0.113728 0.113728 0.761424 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8O24Ga\n_chemical_formula_sum \"P8 O24 Ga1\"\n_cell_length_a 7.70112773\n_cell_length_b 7.70112773\n_cell_length_c 13.232513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.47173892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.29442500000000005 0.705575 0.49999999999999994 1.0000\n P P2 1.0 0.705575 0.29442500000000016 0.49999999999999994 1.0000\n P P3 1.0 0.205575 0.7944250000000004 0.0 1.0000\n P P4 1.0 0.794425 0.2055750000000001 0.0 1.0000\n P P5 1.0 0.538846 0.538846 0.642701 1.0000\n P P6 1.0 0.461154 0.461154 0.3572990000000001 1.0000\n P P7 1.0 0.9611540000000001 0.9611540000000003 0.14270100000000002 1.0000\n P P8 1.0 0.038846 0.038846 0.8572990000000003 1.0000\n O O1 1.0 0.463342 0.689438 0.571135 1.0000\n O O2 1.0 0.536658 0.310562 0.428865 1.0000\n O O3 1.0 0.036658 0.8105620000000002 0.071135 1.0000\n O O4 1.0 0.189438 0.963342 0.928865 1.0000\n O O5 1.0 0.963342 0.18943800000000008 0.928865 1.0000\n O O6 1.0 0.810562 0.036658 0.071135 1.0000\n O O7 1.0 0.310562 0.5366580000000003 0.428865 1.0000\n O O8 1.0 0.689438 0.46334200000000014 0.571135 1.0000\n O O9 1.0 0.903977 0.9039770000000004 0.828865 1.0000\n O O10 1.0 0.096023 0.096023 0.171135 1.0000\n O O11 1.0 0.5960230000000001 0.596023 0.328865 1.0000\n O O12 1.0 0.403977 0.403977 0.6711350000000003 1.0000\n O O13 1.0 0.699475 0.125222 0.5570670000000001 1.0000\n O O14 1.0 0.300525 0.8747780000000003 0.442933 1.0000\n O O15 1.0 0.800525 0.37477800000000017 0.05706700000000002 1.0000\n O O16 1.0 0.625222 0.1994750000000001 0.9429330000000002 1.0000\n O O17 1.0 0.19947500000000007 0.625222 0.9429330000000002 1.0000\n O O18 1.0 0.374778 0.8005250000000004 0.05706700000000002 1.0000\n O O19 1.0 0.874778 0.300525 0.442933 1.0000\n O O20 1.0 0.125222 0.699475 0.5570670000000001 1.0000\n O O21 1.0 0.613728 0.6137280000000004 0.7385760000000003 1.0000\n O O22 1.0 0.386272 0.386272 0.261424 1.0000\n O O23 1.0 0.886272 0.886272 0.23857600000000007 1.0000\n O O24 1.0 0.113728 0.113728 0.761424 1.0000\n Ga Ga1 1.0 0.35874615500000007 0.5772682500000003 0.34417054500000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "340efc08-6f00-4fee-95d1-8414b7b64ba7", "mp_id": "mp-1303460", "action_prompt": "Insert a He atom in the line between atoms at indices 13 and 18, and the inserted atom must be 3.20 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4C8O24\n_chemical_formula_sum \"Li4 Co4 C8 O24\"\n_cell_length_a 6.49385373\n_cell_length_b 9.35371211\n_cell_length_c 9.35274032\n_cell_angle_alpha 113.09499736000001\n_cell_angle_beta 102.80144418999998\n_cell_angle_gamma 103.20683676999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6335670000000001 0.20811299999999996 0.153517 1.0000\n Li Li2 1.0 0.675108 0.72326 0.6590980000000002 1.0000\n Li Li3 1.0 0.821764 0.586775 0.031892 1.0000\n Li Li4 1.0 0.852701 0.096719 0.534658 1.0000\n Co Co1 1.0 0.013868999999999998 0.010184000000000002 0.011148000000000005 1.0000\n Co Co2 1.0 0.485741 0.240425 0.742632 1.0000\n Co Co3 1.0 0.022080000000000096 0.506046 0.51035 1.0000\n Co Co4 1.0 0.48535899999999993 0.7417 0.24617000000000008 1.0000\n C C1 1.0 0.13334900000000005 0.57251 0.3179660000000002 1.0000\n C C2 1.0 0.10769099999999997 0.07001499999999994 0.799942 1.0000\n C C3 1.0 0.39826199999999995 0.44262499999999994 0.680908 1.0000\n C C4 1.0 0.36369 0.938694 0.177684 1.0000\n C C5 1.0 0.637476 0.547603 0.308623 1.0000\n C C6 1.0 0.626483 0.05347299999999996 0.810724 1.0000\n C C7 1.0 0.887737 0.445951 0.704135 1.0000\n C C8 1.0 0.848652 0.9335979999999999 0.194177 1.0000\n O O1 1.0 0.09239800000000002 0.4253229999999999 0.30639700000000014 1.0000\n O O2 1.0 0.04521600000000007 0.919023 0.7816130000000003 1.0000\n O O3 1.0 0.436026 0.45028 0.82768 1.0000\n O O4 1.0 0.418713 0.963425 0.3285060000000002 1.0000\n O O5 1.0 0.17475799999999997 0.607408 0.204716 1.0000\n O O6 1.0 0.14663599999999996 0.10152900000000001 0.684716 1.0000\n O O7 1.0 0.366175 0.557094 0.648634 1.0000\n O O8 1.0 0.320983 0.05191699999999997 0.138947 1.0000\n O O9 1.0 0.364068 0.802072 0.067185 1.0000\n O O10 1.0 0.40449699999999994 0.3045539999999999 0.572797 1.0000\n O O11 1.0 0.12060200000000001 0.183564 0.940524 1.0000\n O O12 1.0 0.11746199999999991 0.6795379999999998 0.451288 1.0000\n O O13 1.0 0.609533 0.552804 0.167931 1.0000\n O O14 1.0 0.595281 0.05356699999999998 0.667482 1.0000\n O O15 1.0 0.920636 0.587126 0.698141 1.0000\n O O16 1.0 0.87438 0.075388 0.19301700000000008 1.0000\n O O17 1.0 0.688925 0.432948 0.332234 1.0000\n O O18 1.0 0.680928 0.9435599999999998 0.8409770000000003 1.0000\n O O19 1.0 0.8343990000000001 0.42077400000000004 0.8161550000000003 1.0000\n O O20 1.0 0.7927190000000002 0.9078489999999999 0.3089660000000002 1.0000\n O O21 1.0 0.889474 0.823348 0.078444 1.0000\n O O22 1.0 0.92032 0.334988 0.580007 1.0000\n O O23 1.0 0.589636 0.17670400000000008 0.9183790000000003 1.0000\n O O24 1.0 0.602705 0.667836 0.421327 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4C8O24He\n_chemical_formula_sum \"Li4 Co4 C8 O24 He1\"\n_cell_length_a 6.49385373\n_cell_length_b 9.35371211\n_cell_length_c 9.35274032\n_cell_angle_alpha 113.09499736000001\n_cell_angle_beta 102.80144418999998\n_cell_angle_gamma 103.20683676999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6335670000000001 0.20811299999999996 0.153517 1.0000\n Li Li2 1.0 0.675108 0.72326 0.6590980000000002 1.0000\n Li Li3 1.0 0.821764 0.586775 0.031892 1.0000\n Li Li4 1.0 0.852701 0.096719 0.534658 1.0000\n Co Co1 1.0 0.013868999999999998 0.010184000000000002 0.011148000000000005 1.0000\n Co Co2 1.0 0.485741 0.240425 0.742632 1.0000\n Co Co3 1.0 0.022080000000000096 0.506046 0.51035 1.0000\n Co Co4 1.0 0.48535899999999993 0.7417 0.24617000000000008 1.0000\n C C1 1.0 0.13334900000000005 0.57251 0.3179660000000002 1.0000\n C C2 1.0 0.10769099999999997 0.07001499999999994 0.799942 1.0000\n C C3 1.0 0.39826199999999995 0.44262499999999994 0.680908 1.0000\n C C4 1.0 0.36369 0.938694 0.177684 1.0000\n C C5 1.0 0.637476 0.547603 0.308623 1.0000\n C C6 1.0 0.626483 0.05347299999999996 0.810724 1.0000\n C C7 1.0 0.887737 0.445951 0.704135 1.0000\n C C8 1.0 0.848652 0.9335979999999999 0.194177 1.0000\n O O1 1.0 0.09239800000000002 0.4253229999999999 0.30639700000000014 1.0000\n O O2 1.0 0.04521600000000007 0.919023 0.7816130000000003 1.0000\n O O3 1.0 0.436026 0.45028 0.82768 1.0000\n O O4 1.0 0.418713 0.963425 0.3285060000000002 1.0000\n O O5 1.0 0.17475799999999997 0.607408 0.204716 1.0000\n O O6 1.0 0.14663599999999996 0.10152900000000001 0.684716 1.0000\n O O7 1.0 0.366175 0.557094 0.648634 1.0000\n O O8 1.0 0.320983 0.05191699999999997 0.138947 1.0000\n O O9 1.0 0.364068 0.802072 0.067185 1.0000\n O O10 1.0 0.40449699999999994 0.3045539999999999 0.572797 1.0000\n O O11 1.0 0.12060200000000001 0.183564 0.940524 1.0000\n O O12 1.0 0.11746199999999991 0.6795379999999998 0.451288 1.0000\n O O13 1.0 0.609533 0.552804 0.167931 1.0000\n O O14 1.0 0.595281 0.05356699999999998 0.667482 1.0000\n O O15 1.0 0.920636 0.587126 0.698141 1.0000\n O O16 1.0 0.87438 0.075388 0.19301700000000008 1.0000\n O O17 1.0 0.688925 0.432948 0.332234 1.0000\n O O18 1.0 0.680928 0.9435599999999998 0.8409770000000003 1.0000\n O O19 1.0 0.8343990000000001 0.42077400000000004 0.8161550000000003 1.0000\n O O20 1.0 0.7927190000000002 0.9078489999999999 0.3089660000000002 1.0000\n O O21 1.0 0.889474 0.823348 0.078444 1.0000\n O O22 1.0 0.92032 0.334988 0.580007 1.0000\n O O23 1.0 0.589636 0.17670400000000008 0.9183790000000003 1.0000\n O O24 1.0 0.602705 0.667836 0.421327 1.0000\n He He1 1.0 0.479069282 0.360601618 0.823847944 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9534148f-3da3-4812-9104-a85d80c33948", "mp_id": "mp-26941", "action_prompt": "Insert a I atom in the line between atoms at indices 3 and 18, and the inserted atom must be 5.32 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P4O16\n_chemical_formula_sum \"Li4 Mn4 P4 O16\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P4O16I\n_chemical_formula_sum \"Li4 Mn4 P4 O16 I1\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n I I1 1.0 0.302709716 0.4314355890000002 0.6918541849999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71fb45f5-c83a-4404-9758-4715df5b1343", "mp_id": "mp-1200198", "action_prompt": "Insert a Er atom in the line between atoms at indices 39 and 29, and the inserted atom must be 6.12 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd8Cu8P8S4O68\n_chemical_formula_sum \"Cd8 Cu8 P8 S4 O68\"\n_cell_length_a 10.571198\n_cell_length_b 20.939412\n_cell_length_c 6.042704\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.40194899999999995 0.61129 0.979563 1.0000\n Cd Cd2 1.0 0.901949 0.88871 0.520437 1.0000\n Cd Cd3 1.0 0.598051 0.11129 0.020437 1.0000\n Cd Cd4 1.0 0.098051 0.38870999999999994 0.479563 1.0000\n Cd Cd5 1.0 0.598051 0.38870999999999994 0.020437 1.0000\n Cd Cd6 1.0 0.098051 0.11129 0.479563 1.0000\n Cd Cd7 1.0 0.40194899999999995 0.88871 0.979563 1.0000\n Cd Cd8 1.0 0.901949 0.61129 0.520437 1.0000\n Cu Cu1 1.0 0.612727 0.569598 0.3751940000000001 1.0000\n Cu Cu2 1.0 0.112727 0.9304020000000001 0.12480599999999999 1.0000\n Cu Cu3 1.0 0.3872729999999999 0.069598 0.624806 1.0000\n Cu Cu4 1.0 0.8872729999999999 0.430402 0.875194 1.0000\n Cu Cu5 1.0 0.3872729999999999 0.430402 0.624806 1.0000\n Cu Cu6 1.0 0.8872729999999999 0.069598 0.875194 1.0000\n Cu Cu7 1.0 0.612727 0.9304020000000001 0.3751940000000001 1.0000\n Cu Cu8 1.0 0.112727 0.569598 0.12480599999999999 1.0000\n P P1 1.0 0.682801 0.543715 0.862424 1.0000\n P P2 1.0 0.182801 0.956285 0.637576 1.0000\n P P3 1.0 0.317199 0.043715 0.137576 1.0000\n P P4 1.0 0.8171989999999999 0.456285 0.362424 1.0000\n P P5 1.0 0.317199 0.456285 0.137576 1.0000\n P P6 1.0 0.8171989999999999 0.043715 0.362424 1.0000\n P P7 1.0 0.682801 0.956285 0.862424 1.0000\n P P8 1.0 0.182801 0.543715 0.637576 1.0000\n S S1 1.0 0.45104799999999995 0.75 0.740028 1.0000\n S S2 1.0 0.951048 0.75 0.759972 1.0000\n S S3 1.0 0.548952 0.25 0.259972 1.0000\n S S4 1.0 0.048952 0.25 0.240028 1.0000\n O O1 1.0 0.48088899999999996 0.75 0.49786899999999995 1.0000\n O O2 1.0 0.980889 0.75 0.002131 1.0000\n O O3 1.0 0.519111 0.25 0.502131 1.0000\n O O4 1.0 0.019111 0.25 0.997869 1.0000\n O O5 1.0 0.31039 0.75 0.7527849999999999 1.0000\n O O6 1.0 0.8103900000000002 0.75 0.747215 1.0000\n O O7 1.0 0.68961 0.25 0.247215 1.0000\n O O8 1.0 0.18960999999999997 0.25 0.252785 1.0000\n O O9 1.0 0.507285 0.692961 0.847763 1.0000\n O O10 1.0 0.007285 0.807039 0.652237 1.0000\n O O11 1.0 0.49271499999999996 0.192961 0.152237 1.0000\n O O12 1.0 0.9927149999999999 0.307039 0.347763 1.0000\n O O13 1.0 0.49271499999999996 0.307039 0.152237 1.0000\n O O14 1.0 0.9927149999999999 0.192961 0.347763 1.0000\n O O15 1.0 0.507285 0.807039 0.847763 1.0000\n O O16 1.0 0.007285 0.692961 0.652237 1.0000\n O O17 1.0 0.794812 0.587857 0.8388839999999999 1.0000\n O O18 1.0 0.29481199999999996 0.912143 0.661116 1.0000\n O O19 1.0 0.205188 0.087857 0.161116 1.0000\n O O20 1.0 0.705188 0.4121429999999999 0.338884 1.0000\n O O21 1.0 0.205188 0.4121429999999999 0.161116 1.0000\n O O22 1.0 0.705188 0.087857 0.338884 1.0000\n O O23 1.0 0.794812 0.912143 0.8388839999999999 1.0000\n O O24 1.0 0.29481199999999996 0.587857 0.661116 1.0000\n O O25 1.0 0.580834 0.547776 0.675075 1.0000\n O O26 1.0 0.08083399999999999 0.952224 0.824925 1.0000\n O O27 1.0 0.419166 0.04777599999999999 0.324925 1.0000\n O O28 1.0 0.919166 0.452224 0.175075 1.0000\n O O29 1.0 0.419166 0.452224 0.324925 1.0000\n O O30 1.0 0.919166 0.04777599999999999 0.175075 1.0000\n O O31 1.0 0.580834 0.952224 0.675075 1.0000\n O O32 1.0 0.08083399999999999 0.547776 0.824925 1.0000\n O O33 1.0 0.725954 0.4716540000000001 0.887704 1.0000\n O O34 1.0 0.225954 0.028346 0.612296 1.0000\n O O35 1.0 0.274046 0.971654 0.11229600000000002 1.0000\n O O36 1.0 0.774046 0.528346 0.38770399999999994 1.0000\n O O37 1.0 0.274046 0.528346 0.11229600000000002 1.0000\n O O38 1.0 0.774046 0.971654 0.38770399999999994 1.0000\n O O39 1.0 0.725954 0.028346 0.887704 1.0000\n O O40 1.0 0.225954 0.4716540000000001 0.612296 1.0000\n O O41 1.0 0.593114 0.557846 0.064859 1.0000\n O O42 1.0 0.093114 0.9421539999999999 0.43514099999999994 1.0000\n O O43 1.0 0.406886 0.057845999999999995 0.935141 1.0000\n O O44 1.0 0.906886 0.442154 0.564859 1.0000\n O O45 1.0 0.406886 0.442154 0.935141 1.0000\n O O46 1.0 0.906886 0.057845999999999995 0.564859 1.0000\n O O47 1.0 0.593114 0.9421539999999999 0.064859 1.0000\n O O48 1.0 0.093114 0.557846 0.43514099999999994 1.0000\n O O49 1.0 0.472872 0.61848 0.35938499999999995 1.0000\n O O50 1.0 0.972872 0.88152 0.140615 1.0000\n O O51 1.0 0.527128 0.11847999999999999 0.640615 1.0000\n O O52 1.0 0.027128 0.38152 0.859385 1.0000\n O O53 1.0 0.527128 0.38152 0.640615 1.0000\n O O54 1.0 0.027128 0.11847999999999999 0.859385 1.0000\n O O55 1.0 0.472872 0.88152 0.35938499999999995 1.0000\n O O56 1.0 0.972872 0.61848 0.140615 1.0000\n O O57 1.0 0.712748 0.660296 0.39027 1.0000\n O O58 1.0 0.212748 0.839704 0.10973 1.0000\n O O59 1.0 0.287252 0.160296 0.60973 1.0000\n O O60 1.0 0.7872520000000001 0.339704 0.8902699999999999 1.0000\n O O61 1.0 0.287252 0.339704 0.60973 1.0000\n O O62 1.0 0.7872520000000001 0.160296 0.8902699999999999 1.0000\n O O63 1.0 0.712748 0.839704 0.39027 1.0000\n O O64 1.0 0.212748 0.660296 0.10973 1.0000\n O O65 1.0 0.20353 0.75 0.29409 1.0000\n O O66 1.0 0.70353 0.75 0.20590999999999998 1.0000\n O O67 1.0 0.7964699999999999 0.25 0.70591 1.0000\n O O68 1.0 0.29647 0.25 0.79409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd8Cu8P8S4O68Er\n_chemical_formula_sum \"Cd8 Cu8 P8 S4 O68 Er1\"\n_cell_length_a 10.571198\n_cell_length_b 20.939412\n_cell_length_c 6.042704\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.40194899999999995 0.61129 0.979563 1.0000\n Cd Cd2 1.0 0.901949 0.88871 0.520437 1.0000\n Cd Cd3 1.0 0.598051 0.11129 0.020437 1.0000\n Cd Cd4 1.0 0.098051 0.38870999999999994 0.479563 1.0000\n Cd Cd5 1.0 0.598051 0.38870999999999994 0.020437 1.0000\n Cd Cd6 1.0 0.098051 0.11129 0.479563 1.0000\n Cd Cd7 1.0 0.40194899999999995 0.88871 0.979563 1.0000\n Cd Cd8 1.0 0.901949 0.61129 0.520437 1.0000\n Cu Cu1 1.0 0.612727 0.569598 0.3751940000000001 1.0000\n Cu Cu2 1.0 0.112727 0.9304020000000001 0.12480599999999999 1.0000\n Cu Cu3 1.0 0.3872729999999999 0.069598 0.624806 1.0000\n Cu Cu4 1.0 0.8872729999999999 0.430402 0.875194 1.0000\n Cu Cu5 1.0 0.3872729999999999 0.430402 0.624806 1.0000\n Cu Cu6 1.0 0.8872729999999999 0.069598 0.875194 1.0000\n Cu Cu7 1.0 0.612727 0.9304020000000001 0.3751940000000001 1.0000\n Cu Cu8 1.0 0.112727 0.569598 0.12480599999999999 1.0000\n P P1 1.0 0.682801 0.543715 0.862424 1.0000\n P P2 1.0 0.182801 0.956285 0.637576 1.0000\n P P3 1.0 0.317199 0.043715 0.137576 1.0000\n P P4 1.0 0.8171989999999999 0.456285 0.362424 1.0000\n P P5 1.0 0.317199 0.456285 0.137576 1.0000\n P P6 1.0 0.8171989999999999 0.043715 0.362424 1.0000\n P P7 1.0 0.682801 0.956285 0.862424 1.0000\n P P8 1.0 0.182801 0.543715 0.637576 1.0000\n S S1 1.0 0.45104799999999995 0.75 0.740028 1.0000\n S S2 1.0 0.951048 0.75 0.759972 1.0000\n S S3 1.0 0.548952 0.25 0.259972 1.0000\n S S4 1.0 0.048952 0.25 0.240028 1.0000\n O O1 1.0 0.48088899999999996 0.75 0.49786899999999995 1.0000\n O O2 1.0 0.980889 0.75 0.002131 1.0000\n O O3 1.0 0.519111 0.25 0.502131 1.0000\n O O4 1.0 0.019111 0.25 0.997869 1.0000\n O O5 1.0 0.31039 0.75 0.7527849999999999 1.0000\n O O6 1.0 0.8103900000000002 0.75 0.747215 1.0000\n O O7 1.0 0.68961 0.25 0.247215 1.0000\n O O8 1.0 0.18960999999999997 0.25 0.252785 1.0000\n O O9 1.0 0.507285 0.692961 0.847763 1.0000\n O O10 1.0 0.007285 0.807039 0.652237 1.0000\n O O11 1.0 0.49271499999999996 0.192961 0.152237 1.0000\n O O12 1.0 0.9927149999999999 0.307039 0.347763 1.0000\n O O13 1.0 0.49271499999999996 0.307039 0.152237 1.0000\n O O14 1.0 0.9927149999999999 0.192961 0.347763 1.0000\n O O15 1.0 0.507285 0.807039 0.847763 1.0000\n O O16 1.0 0.007285 0.692961 0.652237 1.0000\n O O17 1.0 0.794812 0.587857 0.8388839999999999 1.0000\n O O18 1.0 0.29481199999999996 0.912143 0.661116 1.0000\n O O19 1.0 0.205188 0.087857 0.161116 1.0000\n O O20 1.0 0.705188 0.4121429999999999 0.338884 1.0000\n O O21 1.0 0.205188 0.4121429999999999 0.161116 1.0000\n O O22 1.0 0.705188 0.087857 0.338884 1.0000\n O O23 1.0 0.794812 0.912143 0.8388839999999999 1.0000\n O O24 1.0 0.29481199999999996 0.587857 0.661116 1.0000\n O O25 1.0 0.580834 0.547776 0.675075 1.0000\n O O26 1.0 0.08083399999999999 0.952224 0.824925 1.0000\n O O27 1.0 0.419166 0.04777599999999999 0.324925 1.0000\n O O28 1.0 0.919166 0.452224 0.175075 1.0000\n O O29 1.0 0.419166 0.452224 0.324925 1.0000\n O O30 1.0 0.919166 0.04777599999999999 0.175075 1.0000\n O O31 1.0 0.580834 0.952224 0.675075 1.0000\n O O32 1.0 0.08083399999999999 0.547776 0.824925 1.0000\n O O33 1.0 0.725954 0.4716540000000001 0.887704 1.0000\n O O34 1.0 0.225954 0.028346 0.612296 1.0000\n O O35 1.0 0.274046 0.971654 0.11229600000000002 1.0000\n O O36 1.0 0.774046 0.528346 0.38770399999999994 1.0000\n O O37 1.0 0.274046 0.528346 0.11229600000000002 1.0000\n O O38 1.0 0.774046 0.971654 0.38770399999999994 1.0000\n O O39 1.0 0.725954 0.028346 0.887704 1.0000\n O O40 1.0 0.225954 0.4716540000000001 0.612296 1.0000\n O O41 1.0 0.593114 0.557846 0.064859 1.0000\n O O42 1.0 0.093114 0.9421539999999999 0.43514099999999994 1.0000\n O O43 1.0 0.406886 0.057845999999999995 0.935141 1.0000\n O O44 1.0 0.906886 0.442154 0.564859 1.0000\n O O45 1.0 0.406886 0.442154 0.935141 1.0000\n O O46 1.0 0.906886 0.057845999999999995 0.564859 1.0000\n O O47 1.0 0.593114 0.9421539999999999 0.064859 1.0000\n O O48 1.0 0.093114 0.557846 0.43514099999999994 1.0000\n O O49 1.0 0.472872 0.61848 0.35938499999999995 1.0000\n O O50 1.0 0.972872 0.88152 0.140615 1.0000\n O O51 1.0 0.527128 0.11847999999999999 0.640615 1.0000\n O O52 1.0 0.027128 0.38152 0.859385 1.0000\n O O53 1.0 0.527128 0.38152 0.640615 1.0000\n O O54 1.0 0.027128 0.11847999999999999 0.859385 1.0000\n O O55 1.0 0.472872 0.88152 0.35938499999999995 1.0000\n O O56 1.0 0.972872 0.61848 0.140615 1.0000\n O O57 1.0 0.712748 0.660296 0.39027 1.0000\n O O58 1.0 0.212748 0.839704 0.10973 1.0000\n O O59 1.0 0.287252 0.160296 0.60973 1.0000\n O O60 1.0 0.7872520000000001 0.339704 0.8902699999999999 1.0000\n O O61 1.0 0.287252 0.339704 0.60973 1.0000\n O O62 1.0 0.7872520000000001 0.160296 0.8902699999999999 1.0000\n O O63 1.0 0.712748 0.839704 0.39027 1.0000\n O O64 1.0 0.212748 0.660296 0.10973 1.0000\n O O65 1.0 0.20353 0.75 0.29409 1.0000\n O O66 1.0 0.70353 0.75 0.20590999999999998 1.0000\n O O67 1.0 0.7964699999999999 0.25 0.70591 1.0000\n O O68 1.0 0.29647 0.25 0.79409 1.0000\n Er Er1 1.0 0.985099056 0.592305884 0.125175992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9933cb1-f817-406f-b256-17af97a1b7b7", "mp_id": "mp-1193000", "action_prompt": "Insert a Er atom in the line between atoms at indices 9 and 2, and the inserted atom must be 3.26 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiC4S4N2O12\n_chemical_formula_sum \"Ni1 C4 S4 N2 O12\"\n_cell_length_a 9.90869488\n_cell_length_b 8.05340079\n_cell_length_c 7.573617939999999\n_cell_angle_alpha 67.5170454\n_cell_angle_beta 85.21804532\n_cell_angle_gamma 66.76870820999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.10641899999999996 0.372702 0.858319 1.0000\n C C2 1.0 0.8935810000000001 0.6272979999999997 0.141681 1.0000\n C C3 1.0 0.9014719999999999 0.14272700000000002 0.786202 1.0000\n C C4 1.0 0.09852800000000003 0.857273 0.213798 1.0000\n S S1 1.0 0.31733700000000004 0.5807619999999997 0.720656 1.0000\n S S2 1.0 0.682663 0.419238 0.279344 1.0000\n S S3 1.0 0.560342 0.164822 0.827265 1.0000\n S S4 1.0 0.4396580000000001 0.835178 0.172735 1.0000\n N N1 1.0 0.44417 0.3724410000000001 0.793242 1.0000\n N N2 1.0 0.5558300000000002 0.6275589999999996 0.206758 1.0000\n O O1 1.0 0.272153 0.657862 0.873776 1.0000\n O O2 1.0 0.727847 0.3421379999999999 0.126224 1.0000\n O O3 1.0 0.16523500000000002 0.270849 0.007119 1.0000\n O O4 1.0 0.834765 0.729151 0.992881 1.0000\n O O5 1.0 0.924979 0.184772 0.62828 1.0000\n O O6 1.0 0.07502100000000002 0.815228 0.37172 1.0000\n O O7 1.0 0.57861 0.10779000000000001 0.655853 1.0000\n O O8 1.0 0.42139000000000015 0.8922099999999996 0.344147 1.0000\n O O9 1.0 0.290195 0.09250999999999998 0.579739 1.0000\n O O10 1.0 0.709805 0.90749 0.420261 1.0000\n O O11 1.0 0.311593 0.22624600000000003 0.42741 1.0000\n O O12 1.0 0.688407 0.773754 0.57259 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiC4S4N2O12Er\n_chemical_formula_sum \"Ni1 C4 S4 N2 O12 Er1\"\n_cell_length_a 9.90869488\n_cell_length_b 8.05340079\n_cell_length_c 7.573617939999999\n_cell_angle_alpha 67.5170454\n_cell_angle_beta 85.21804532\n_cell_angle_gamma 66.76870820999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.10641899999999996 0.372702 0.858319 1.0000\n C C2 1.0 0.8935810000000001 0.6272979999999997 0.141681 1.0000\n C C3 1.0 0.9014719999999999 0.14272700000000002 0.786202 1.0000\n C C4 1.0 0.09852800000000003 0.857273 0.213798 1.0000\n S S1 1.0 0.31733700000000004 0.5807619999999997 0.720656 1.0000\n S S2 1.0 0.682663 0.419238 0.279344 1.0000\n S S3 1.0 0.560342 0.164822 0.827265 1.0000\n S S4 1.0 0.4396580000000001 0.835178 0.172735 1.0000\n N N1 1.0 0.44417 0.3724410000000001 0.793242 1.0000\n N N2 1.0 0.5558300000000002 0.6275589999999996 0.206758 1.0000\n O O1 1.0 0.272153 0.657862 0.873776 1.0000\n O O2 1.0 0.727847 0.3421379999999999 0.126224 1.0000\n O O3 1.0 0.16523500000000002 0.270849 0.007119 1.0000\n O O4 1.0 0.834765 0.729151 0.992881 1.0000\n O O5 1.0 0.924979 0.184772 0.62828 1.0000\n O O6 1.0 0.07502100000000002 0.815228 0.37172 1.0000\n O O7 1.0 0.57861 0.10779000000000001 0.655853 1.0000\n O O8 1.0 0.42139000000000015 0.8922099999999996 0.344147 1.0000\n O O9 1.0 0.290195 0.09250999999999998 0.579739 1.0000\n O O10 1.0 0.709805 0.90749 0.420261 1.0000\n O O11 1.0 0.311593 0.22624600000000003 0.42741 1.0000\n O O12 1.0 0.688407 0.773754 0.57259 1.0000\n Er Er1 1.0 0.66438139 0.49732092999999994 0.47397711 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a105c80b-bdc2-4e18-a91b-2356d57e1d0f", "mp_id": "mp-1212287", "action_prompt": "Insert a Pd atom in the line between atoms at indices 21 and 15, and the inserted atom must be 1.25 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6B14Mo2\n_chemical_formula_sum \"Ho6 B14 Mo2\"\n_cell_length_a 8.14948756\n_cell_length_b 8.14948756\n_cell_length_c 9.454235\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.46716801999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25696000000000024 0.7430400000000003 0.25 1.0000\n Ho Ho2 1.0 0.7430399999999998 0.2569600000000001 0.75 1.0000\n Ho Ho3 1.0 0.6065869999999997 0.393413 0.059951 1.0000\n Ho Ho4 1.0 0.393413 0.606587 0.9400489999999999 1.0000\n Ho Ho5 1.0 0.393413 0.606587 0.559951 1.0000\n Ho Ho6 1.0 0.6065869999999997 0.393413 0.44004899999999997 1.0000\n B B1 1.0 0.9805349999999997 0.019465 0.091802 1.0000\n B B2 1.0 0.019465000000000298 0.9805350000000004 0.908198 1.0000\n B B3 1.0 0.019465000000000298 0.9805350000000004 0.591802 1.0000\n B B4 1.0 0.9805349999999997 0.019465 0.408198 1.0000\n B B5 1.0 0.772381 0.227619 0.033146 1.0000\n B B6 1.0 0.22761900000000004 0.7723810000000002 0.9668539999999999 1.0000\n B B7 1.0 0.22761900000000004 0.7723810000000002 0.533146 1.0000\n B B8 1.0 0.772381 0.227619 0.466854 1.0000\n B B9 1.0 0.865337 0.13466300000000003 0.146965 1.0000\n B B10 1.0 0.13466299999999998 0.865337 0.853035 1.0000\n B B11 1.0 0.13466299999999998 0.865337 0.646965 1.0000\n B B12 1.0 0.865337 0.13466300000000003 0.35303499999999993 1.0000\n B B13 1.0 0.04452400000000001 0.955476 0.25 1.0000\n B B14 1.0 0.955476 0.044524 0.75 1.0000\n Mo Mo1 1.0 0.446804 0.553196 0.25 1.0000\n Mo Mo2 1.0 0.553196 0.4468040000000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6B14Mo2Pd\n_chemical_formula_sum \"Ho6 B14 Mo2 Pd1\"\n_cell_length_a 8.14948756\n_cell_length_b 8.14948756\n_cell_length_c 9.454235\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.46716801999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25696000000000024 0.7430400000000003 0.25 1.0000\n Ho Ho2 1.0 0.7430399999999998 0.2569600000000001 0.75 1.0000\n Ho Ho3 1.0 0.6065869999999997 0.393413 0.059951 1.0000\n Ho Ho4 1.0 0.393413 0.606587 0.9400489999999999 1.0000\n Ho Ho5 1.0 0.393413 0.606587 0.559951 1.0000\n Ho Ho6 1.0 0.6065869999999997 0.393413 0.44004899999999997 1.0000\n B B1 1.0 0.9805349999999997 0.019465 0.091802 1.0000\n B B2 1.0 0.019465000000000298 0.9805350000000004 0.908198 1.0000\n B B3 1.0 0.019465000000000298 0.9805350000000004 0.591802 1.0000\n B B4 1.0 0.9805349999999997 0.019465 0.408198 1.0000\n B B5 1.0 0.772381 0.227619 0.033146 1.0000\n B B6 1.0 0.22761900000000004 0.7723810000000002 0.9668539999999999 1.0000\n B B7 1.0 0.22761900000000004 0.7723810000000002 0.533146 1.0000\n B B8 1.0 0.772381 0.227619 0.466854 1.0000\n B B9 1.0 0.865337 0.13466300000000003 0.146965 1.0000\n B B10 1.0 0.13466299999999998 0.865337 0.853035 1.0000\n B B11 1.0 0.13466299999999998 0.865337 0.646965 1.0000\n B B12 1.0 0.865337 0.13466300000000003 0.35303499999999993 1.0000\n B B13 1.0 0.04452400000000001 0.955476 0.25 1.0000\n B B14 1.0 0.955476 0.044524 0.75 1.0000\n Mo Mo1 1.0 0.446804 0.553196 0.25 1.0000\n Mo Mo2 1.0 0.553196 0.4468040000000001 0.75 1.0000\n Pd Pd1 1.0 0.475767395 0.524232605 0.769061475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4a0290b-da55-44c0-a795-c8e3c9b8bfb7", "mp_id": "mp-764994", "action_prompt": "Insert a H atom in the line between atoms at indices 31 and 27, and the inserted atom must be 5.87 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V6P16O58\n_chemical_formula_sum \"Li6 V6 P16 O58\"\n_cell_length_a 9.732393\n_cell_length_b 9.765990269999998\n_cell_length_c 14.37332939\n_cell_angle_alpha 90.70755737\n_cell_angle_beta 89.68670657\n_cell_angle_gamma 119.85956181\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.708311 0.78371 0.048909 1.0000\n Li Li2 1.0 0.08172499999999999 0.308181 0.06251000000000001 1.0000\n Li Li3 1.0 0.769274 0.673391 0.447748 1.0000\n Li Li4 1.0 0.230731 0.32837900000000003 0.5563410000000001 1.0000\n Li Li5 1.0 0.3077999999999999 0.219102 0.9480030000000002 1.0000\n Li Li6 1.0 0.0001920000000000002 0.0023400000000000027 0.508125 1.0000\n V V1 1.0 0.568106 0.568321 0.249934 1.0000\n V V2 1.0 0.43454999999999994 0.435022 0.748126 1.0000\n V V3 1.0 0.006115000000000068 0.5688620000000001 0.7522640000000004 1.0000\n V V4 1.0 0.9914099999999999 0.43568 0.252101 1.0000\n V V5 1.0 0.436668 0.999376 0.255496 1.0000\n V V6 1.0 0.5617639999999998 0.998405 0.7423350000000002 1.0000\n P P1 1.0 0.22742699999999996 0.917234 0.838079 1.0000\n P P2 1.0 0.08182999999999999 0.780027 0.33669700000000014 1.0000\n P P3 1.0 0.7004809999999999 0.9200610000000001 0.345154 1.0000\n P P4 1.0 0.333473 0.664963 0.13432800000000006 1.0000\n P P5 1.0 0.330624 0.660906 0.631998 1.0000\n P P6 1.0 0.6796490000000001 0.7762320000000003 0.836084 1.0000\n P P7 1.0 0.778346 0.68534 0.6608150000000004 1.0000\n P P8 1.0 0.08958400000000001 0.31808900000000007 0.846278 1.0000\n P P9 1.0 0.915656 0.687887 0.153025 1.0000\n P P10 1.0 0.22462999999999997 0.318123 0.34004100000000015 1.0000\n P P11 1.0 0.320227 0.225132 0.16421 1.0000\n P P12 1.0 0.6643180000000001 0.33719800000000005 0.367603 1.0000\n P P13 1.0 0.6649909999999999 0.331894 0.8640500000000002 1.0000\n P P14 1.0 0.298508 0.080795 0.654965 1.0000\n P P15 1.0 0.9181639999999999 0.22139600000000006 0.6654610000000002 1.0000\n P P16 1.0 0.772146 0.08346 0.161833 1.0000\n O O1 1.0 0.195603 0.010976000000000001 0.572397 1.0000\n O O2 1.0 0.257432 0.912766 0.333882 1.0000\n O O3 1.0 0.9921720000000003 0.7608890000000001 0.064776 1.0000\n O O4 1.0 0.087094 0.744469 0.8331350000000002 1.0000\n O O5 1.0 0.38085 0.910092 0.8177490000000003 1.0000\n O O6 1.0 0.342542 0.813535 0.18377800000000005 1.0000\n O O7 1.0 0.543573 0.9260180000000001 0.334065 1.0000\n O O8 1.0 0.7663399999999998 0.992977 0.07725500000000002 1.0000\n O O9 1.0 0.6553029999999999 0.919858 0.8269340000000003 1.0000\n O O10 1.0 0.1881249999999999 0.668369 0.6782780000000004 1.0000\n O O11 1.0 0.07837399999999993 0.618198 0.3264130000000002 1.0000\n O O12 1.0 0.481815 0.8081420000000001 0.672848 1.0000\n O O13 1.0 0.349992 0.667941 0.031747000000000004 1.0000\n O O14 1.0 0.324904 0.644989 0.529065 1.0000\n O O15 1.0 0.4816929999999999 0.660464 0.17903500000000008 1.0000\n O O16 1.0 0.09903899999999996 0.47789100000000007 0.824866 1.0000\n O O17 1.0 0.18103400000000003 0.517115 0.171463 1.0000\n O O18 1.0 0.659045 0.742578 0.33469300000000013 1.0000\n O O19 1.0 0.793973 0.794261 0.749408 1.0000\n O O20 1.0 0.7884259999999998 0.7653620000000002 0.571408 1.0000\n O O21 1.0 0.7471639999999999 0.763886 0.9252420000000003 1.0000\n O O22 1.0 0.518879 0.622249 0.8147410000000004 1.0000\n O O23 1.0 0.3233170000000001 0.506118 0.6733740000000004 1.0000\n O O24 1.0 0.7427430000000002 0.661288 0.163188 1.0000\n O O25 1.0 0.38353599999999993 0.473572 0.325263 1.0000\n O O26 1.0 0.085063 0.34994 0.326177 1.0000\n O O27 1.0 0.005605000000000019 0.799171 0.24238900000000008 1.0000\n O O28 1.0 0.9924900000000001 0.7911590000000002 0.4178490000000001 1.0000\n O O29 1.0 0.008935 0.201274 0.58757 1.0000\n O O30 1.0 0.9170389999999999 0.652379 0.671411 1.0000\n O O31 1.0 0.618733 0.528343 0.673864 1.0000\n O O32 1.0 0.25877700000000003 0.33741600000000005 0.8365440000000003 1.0000\n O O33 1.0 0.6745139999999998 0.49187900000000007 0.32616900000000015 1.0000\n O O34 1.0 0.481191 0.378678 0.182078 1.0000\n O O35 1.0 0.24471800000000002 0.23825800000000003 0.0767 1.0000\n O O36 1.0 0.213003 0.24021899999999996 0.43010600000000015 1.0000\n O O37 1.0 0.20809899999999998 0.206152 0.252174 1.0000\n O O38 1.0 0.34367000000000003 0.25955 0.6641890000000003 1.0000\n O O39 1.0 0.8173170000000001 0.47395300000000007 0.82168 1.0000\n O O40 1.0 0.9059049999999998 0.526679 0.17700300000000008 1.0000\n O O41 1.0 0.517623 0.339816 0.8222870000000002 1.0000\n O O42 1.0 0.654132 0.327836 0.9668720000000001 1.0000\n O O43 1.0 0.672521 0.350366 0.470422 1.0000\n O O44 1.0 0.515501 0.190186 0.325419 1.0000\n O O45 1.0 0.927107 0.383604 0.6723350000000001 1.0000\n O O46 1.0 0.8099209999999998 0.330522 0.321417 1.0000\n O O47 1.0 0.34364 0.080892 0.169318 1.0000\n O O48 1.0 0.20100199999999996 0.0010290000000000002 0.748863 1.0000\n O O49 1.0 0.23343800000000006 0.006072000000000006 0.9233950000000003 1.0000\n O O50 1.0 0.453393 0.071801 0.663263 1.0000\n O O51 1.0 0.654026 0.183056 0.8145850000000003 1.0000\n O O52 1.0 0.618256 0.090205 0.181443 1.0000\n O O53 1.0 0.914708 0.255672 0.16256 1.0000\n O O54 1.0 0.02063299999999998 0.252609 0.9384440000000002 1.0000\n O O55 1.0 0.987425 0.199333 0.763573 1.0000\n O O56 1.0 0.741891 0.088258 0.6652290000000002 1.0000\n O O57 1.0 0.7996019999999999 0.990389 0.4288270000000002 1.0000\n O O58 1.0 0.799585 0.0033910000000000017 0.252228 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V6P16O58H\n_chemical_formula_sum \"Li6 V6 P16 O58 H1\"\n_cell_length_a 9.732393\n_cell_length_b 9.765990269999998\n_cell_length_c 14.37332939\n_cell_angle_alpha 90.70755737\n_cell_angle_beta 89.68670657\n_cell_angle_gamma 119.85956181\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.708311 0.78371 0.048909 1.0000\n Li Li2 1.0 0.08172499999999999 0.308181 0.06251000000000001 1.0000\n Li Li3 1.0 0.769274 0.673391 0.447748 1.0000\n Li Li4 1.0 0.230731 0.32837900000000003 0.5563410000000001 1.0000\n Li Li5 1.0 0.3077999999999999 0.219102 0.9480030000000002 1.0000\n Li Li6 1.0 0.0001920000000000002 0.0023400000000000027 0.508125 1.0000\n V V1 1.0 0.568106 0.568321 0.249934 1.0000\n V V2 1.0 0.43454999999999994 0.435022 0.748126 1.0000\n V V3 1.0 0.006115000000000068 0.5688620000000001 0.7522640000000004 1.0000\n V V4 1.0 0.9914099999999999 0.43568 0.252101 1.0000\n V V5 1.0 0.436668 0.999376 0.255496 1.0000\n V V6 1.0 0.5617639999999998 0.998405 0.7423350000000002 1.0000\n P P1 1.0 0.22742699999999996 0.917234 0.838079 1.0000\n P P2 1.0 0.08182999999999999 0.780027 0.33669700000000014 1.0000\n P P3 1.0 0.7004809999999999 0.9200610000000001 0.345154 1.0000\n P P4 1.0 0.333473 0.664963 0.13432800000000006 1.0000\n P P5 1.0 0.330624 0.660906 0.631998 1.0000\n P P6 1.0 0.6796490000000001 0.7762320000000003 0.836084 1.0000\n P P7 1.0 0.778346 0.68534 0.6608150000000004 1.0000\n P P8 1.0 0.08958400000000001 0.31808900000000007 0.846278 1.0000\n P P9 1.0 0.915656 0.687887 0.153025 1.0000\n P P10 1.0 0.22462999999999997 0.318123 0.34004100000000015 1.0000\n P P11 1.0 0.320227 0.225132 0.16421 1.0000\n P P12 1.0 0.6643180000000001 0.33719800000000005 0.367603 1.0000\n P P13 1.0 0.6649909999999999 0.331894 0.8640500000000002 1.0000\n P P14 1.0 0.298508 0.080795 0.654965 1.0000\n P P15 1.0 0.9181639999999999 0.22139600000000006 0.6654610000000002 1.0000\n P P16 1.0 0.772146 0.08346 0.161833 1.0000\n O O1 1.0 0.195603 0.010976000000000001 0.572397 1.0000\n O O2 1.0 0.257432 0.912766 0.333882 1.0000\n O O3 1.0 0.9921720000000003 0.7608890000000001 0.064776 1.0000\n O O4 1.0 0.087094 0.744469 0.8331350000000002 1.0000\n O O5 1.0 0.38085 0.910092 0.8177490000000003 1.0000\n O O6 1.0 0.342542 0.813535 0.18377800000000005 1.0000\n O O7 1.0 0.543573 0.9260180000000001 0.334065 1.0000\n O O8 1.0 0.7663399999999998 0.992977 0.07725500000000002 1.0000\n O O9 1.0 0.6553029999999999 0.919858 0.8269340000000003 1.0000\n O O10 1.0 0.1881249999999999 0.668369 0.6782780000000004 1.0000\n O O11 1.0 0.07837399999999993 0.618198 0.3264130000000002 1.0000\n O O12 1.0 0.481815 0.8081420000000001 0.672848 1.0000\n O O13 1.0 0.349992 0.667941 0.031747000000000004 1.0000\n O O14 1.0 0.324904 0.644989 0.529065 1.0000\n O O15 1.0 0.4816929999999999 0.660464 0.17903500000000008 1.0000\n O O16 1.0 0.09903899999999996 0.47789100000000007 0.824866 1.0000\n O O17 1.0 0.18103400000000003 0.517115 0.171463 1.0000\n O O18 1.0 0.659045 0.742578 0.33469300000000013 1.0000\n O O19 1.0 0.793973 0.794261 0.749408 1.0000\n O O20 1.0 0.7884259999999998 0.7653620000000002 0.571408 1.0000\n O O21 1.0 0.7471639999999999 0.763886 0.9252420000000003 1.0000\n O O22 1.0 0.518879 0.622249 0.8147410000000004 1.0000\n O O23 1.0 0.3233170000000001 0.506118 0.6733740000000004 1.0000\n O O24 1.0 0.7427430000000002 0.661288 0.163188 1.0000\n O O25 1.0 0.38353599999999993 0.473572 0.325263 1.0000\n O O26 1.0 0.085063 0.34994 0.326177 1.0000\n O O27 1.0 0.005605000000000019 0.799171 0.24238900000000008 1.0000\n O O28 1.0 0.9924900000000001 0.7911590000000002 0.4178490000000001 1.0000\n O O29 1.0 0.008935 0.201274 0.58757 1.0000\n O O30 1.0 0.9170389999999999 0.652379 0.671411 1.0000\n O O31 1.0 0.618733 0.528343 0.673864 1.0000\n O O32 1.0 0.25877700000000003 0.33741600000000005 0.8365440000000003 1.0000\n O O33 1.0 0.6745139999999998 0.49187900000000007 0.32616900000000015 1.0000\n O O34 1.0 0.481191 0.378678 0.182078 1.0000\n O O35 1.0 0.24471800000000002 0.23825800000000003 0.0767 1.0000\n O O36 1.0 0.213003 0.24021899999999996 0.43010600000000015 1.0000\n O O37 1.0 0.20809899999999998 0.206152 0.252174 1.0000\n O O38 1.0 0.34367000000000003 0.25955 0.6641890000000003 1.0000\n O O39 1.0 0.8173170000000001 0.47395300000000007 0.82168 1.0000\n O O40 1.0 0.9059049999999998 0.526679 0.17700300000000008 1.0000\n O O41 1.0 0.517623 0.339816 0.8222870000000002 1.0000\n O O42 1.0 0.654132 0.327836 0.9668720000000001 1.0000\n O O43 1.0 0.672521 0.350366 0.470422 1.0000\n O O44 1.0 0.515501 0.190186 0.325419 1.0000\n O O45 1.0 0.927107 0.383604 0.6723350000000001 1.0000\n O O46 1.0 0.8099209999999998 0.330522 0.321417 1.0000\n O O47 1.0 0.34364 0.080892 0.169318 1.0000\n O O48 1.0 0.20100199999999996 0.0010290000000000002 0.748863 1.0000\n O O49 1.0 0.23343800000000006 0.006072000000000006 0.9233950000000003 1.0000\n O O50 1.0 0.453393 0.071801 0.663263 1.0000\n O O51 1.0 0.654026 0.183056 0.8145850000000003 1.0000\n O O52 1.0 0.618256 0.090205 0.181443 1.0000\n O O53 1.0 0.914708 0.255672 0.16256 1.0000\n O O54 1.0 0.02063299999999998 0.252609 0.9384440000000002 1.0000\n O O55 1.0 0.987425 0.199333 0.763573 1.0000\n O O56 1.0 0.741891 0.088258 0.6652290000000002 1.0000\n O O57 1.0 0.7996019999999999 0.990389 0.4288270000000002 1.0000\n O O58 1.0 0.799585 0.0033910000000000017 0.252228 1.0000\n H H1 1.0 0.35837459200000005 0.48270943600000005 0.5672994080000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6910817e-3548-4813-8b58-38807c824756", "mp_id": "mp-1227202", "action_prompt": "Insert a Bi atom in the line between atoms at indices 6 and 1, and the inserted atom must be 4.30 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaAl4Si8O24\n_chemical_formula_sum \"Ca1 Al4 Si8 O24\"\n_cell_length_a 5.220244\n_cell_length_b 9.08413944\n_cell_length_c 15.75302611\n_cell_angle_alpha 106.48491115999998\n_cell_angle_beta 99.41094523999999\n_cell_angle_gamma 89.8090608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.044324999999999906 0.04430599999999991 0.27801699999999985 1.0000\n Al Al1 1.0 0.9589069999999996 0.6158239999999999 0.7785509999999997 1.0000\n Al Al2 1.0 0.4568459999999998 0.11627299999999983 0.7785569999999997 1.0000\n Al Al3 1.0 0.9464529999999999 0.28744199999999975 0.7788779999999996 1.0000\n Al Al4 1.0 0.444225 0.7869739999999997 0.7782919999999999 1.0000\n Si Si1 1.0 0.7107939999999997 0.36800999999999984 0.5984079999999997 1.0000\n Si Si2 1.0 0.211116 0.8677650000000001 0.598503 1.0000\n Si Si3 1.0 0.6965590000000002 0.039508999999999996 0.598414 1.0000\n Si Si4 1.0 0.19650099999999981 0.539684 0.5985009999999996 1.0000\n Si Si5 1.0 0.19216499999999986 0.5352739999999997 0.9587679999999996 1.0000\n Si Si6 1.0 0.692328 0.03555799999999989 0.958623 1.0000\n Si Si7 1.0 0.7065939999999999 0.3638699999999999 0.9588669999999998 1.0000\n Si Si8 1.0 0.2070159999999998 0.8634499999999998 0.9586099999999996 1.0000\n O O1 1.0 0.98587 0.9855519999999997 0.9908609999999997 1.0000\n O O2 1.0 0.48578199999999994 0.485971 0.988899 1.0000\n O O3 1.0 0.7190599999999997 0.10948999999999984 0.7067319999999997 1.0000\n O O4 1.0 0.218962 0.608949 0.706997 1.0000\n O O5 1.0 0.803291 0.414006 0.706821 1.0000\n O O6 1.0 0.305193 0.914166 0.706918 1.0000\n O O7 1.0 0.7194659999999998 0.1811709999999998 0.5536759999999996 1.0000\n O O8 1.0 0.22035699999999994 0.681635 0.554813 1.0000\n O O9 1.0 0.9129289999999999 0.449589 0.554094 1.0000\n O O10 1.0 0.4111029999999997 0.9514269999999999 0.5539869999999997 1.0000\n O O11 1.0 0.22093399999999982 0.22110999999999967 0.7176299999999997 1.0000\n O O12 1.0 0.721283 0.720797 0.716883 1.0000\n O O13 1.0 0.491492 0.952871 0.0033589999999999987 1.0000\n O O14 1.0 0.990806 0.45267399999999997 0.002635 1.0000\n O O15 1.0 0.68388 0.221514 0.0027569999999999986 1.0000\n O O16 1.0 0.183344 0.7222839999999998 0.0032739999999999987 1.0000\n O O17 1.0 0.18198799999999998 0.182173 0.839591 1.0000\n O O18 1.0 0.6822649999999999 0.68249 0.8402549999999996 1.0000\n O O19 1.0 0.9178749999999998 0.918078 0.56772 1.0000\n O O20 1.0 0.416541 0.41652699999999987 0.567547 1.0000\n O O21 1.0 0.18420100000000003 0.7947519999999998 0.850355 1.0000\n O O22 1.0 0.683974 0.29353100000000004 0.850327 1.0000\n O O23 1.0 0.6002889999999997 0.988642 0.8502809999999996 1.0000\n O O24 1.0 0.09848699999999985 0.48986199999999996 0.8502999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaAl4Si8O24Bi\n_chemical_formula_sum \"Ca1 Al4 Si8 O24 Bi1\"\n_cell_length_a 5.220244\n_cell_length_b 9.08413944\n_cell_length_c 15.75302611\n_cell_angle_alpha 106.48491115999998\n_cell_angle_beta 99.41094523999999\n_cell_angle_gamma 89.8090608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.044324999999999906 0.04430599999999991 0.27801699999999985 1.0000\n Al Al1 1.0 0.9589069999999996 0.6158239999999999 0.7785509999999997 1.0000\n Al Al2 1.0 0.4568459999999998 0.11627299999999983 0.7785569999999997 1.0000\n Al Al3 1.0 0.9464529999999999 0.28744199999999975 0.7788779999999996 1.0000\n Al Al4 1.0 0.444225 0.7869739999999997 0.7782919999999999 1.0000\n Si Si1 1.0 0.7107939999999997 0.36800999999999984 0.5984079999999997 1.0000\n Si Si2 1.0 0.211116 0.8677650000000001 0.598503 1.0000\n Si Si3 1.0 0.6965590000000002 0.039508999999999996 0.598414 1.0000\n Si Si4 1.0 0.19650099999999981 0.539684 0.5985009999999996 1.0000\n Si Si5 1.0 0.19216499999999986 0.5352739999999997 0.9587679999999996 1.0000\n Si Si6 1.0 0.692328 0.03555799999999989 0.958623 1.0000\n Si Si7 1.0 0.7065939999999999 0.3638699999999999 0.9588669999999998 1.0000\n Si Si8 1.0 0.2070159999999998 0.8634499999999998 0.9586099999999996 1.0000\n O O1 1.0 0.98587 0.9855519999999997 0.9908609999999997 1.0000\n O O2 1.0 0.48578199999999994 0.485971 0.988899 1.0000\n O O3 1.0 0.7190599999999997 0.10948999999999984 0.7067319999999997 1.0000\n O O4 1.0 0.218962 0.608949 0.706997 1.0000\n O O5 1.0 0.803291 0.414006 0.706821 1.0000\n O O6 1.0 0.305193 0.914166 0.706918 1.0000\n O O7 1.0 0.7194659999999998 0.1811709999999998 0.5536759999999996 1.0000\n O O8 1.0 0.22035699999999994 0.681635 0.554813 1.0000\n O O9 1.0 0.9129289999999999 0.449589 0.554094 1.0000\n O O10 1.0 0.4111029999999997 0.9514269999999999 0.5539869999999997 1.0000\n O O11 1.0 0.22093399999999982 0.22110999999999967 0.7176299999999997 1.0000\n O O12 1.0 0.721283 0.720797 0.716883 1.0000\n O O13 1.0 0.491492 0.952871 0.0033589999999999987 1.0000\n O O14 1.0 0.990806 0.45267399999999997 0.002635 1.0000\n O O15 1.0 0.68388 0.221514 0.0027569999999999986 1.0000\n O O16 1.0 0.183344 0.7222839999999998 0.0032739999999999987 1.0000\n O O17 1.0 0.18198799999999998 0.182173 0.839591 1.0000\n O O18 1.0 0.6822649999999999 0.68249 0.8402549999999996 1.0000\n O O19 1.0 0.9178749999999998 0.918078 0.56772 1.0000\n O O20 1.0 0.416541 0.41652699999999987 0.567547 1.0000\n O O21 1.0 0.18420100000000003 0.7947519999999998 0.850355 1.0000\n O O22 1.0 0.683974 0.29353100000000004 0.850327 1.0000\n O O23 1.0 0.6002889999999997 0.988642 0.8502809999999996 1.0000\n O O24 1.0 0.09848699999999985 0.48986199999999996 0.8502999999999996 1.0000\n Bi Bi1 1.0 0.8130877549999995 0.664952495 0.7434416399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dfce3ab-937b-4bb8-bbb0-8c42e85c16ca", "mp_id": "mp-1100889", "action_prompt": "Insert a Ti atom in the line between atoms at indices 11 and 22, and the inserted atom must be 14.39 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6B6O14\n_chemical_formula_sum \"Y6 B6 O14\"\n_cell_length_a 4.02373971\n_cell_length_b 4.02373915\n_cell_length_c 25.141182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 123.87360996999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.004959000000000051 0.995041 0.004824 1.0000\n Y Y2 1.0 0.9993810000000001 0.000619 0.168148 1.0000\n Y Y3 1.0 0.9993810000000001 0.000619 0.331852 1.0000\n Y Y4 1.0 0.004959000000000051 0.995041 0.495176 1.0000\n Y Y5 1.0 0.01207000000000001 0.98793 0.668225 1.0000\n Y Y6 1.0 0.01207000000000001 0.98793 0.8317749999999998 1.0000\n B B1 1.0 0.2438760000000001 0.756124 0.086299 1.0000\n B B2 1.0 0.2438760000000001 0.756124 0.413701 1.0000\n B B3 1.0 0.25486 0.74514 0.75 1.0000\n B B4 1.0 0.757775 0.24222499999999994 0.25 1.0000\n B B5 1.0 0.645262 0.354738 0.581582 1.0000\n B B6 1.0 0.645262 0.354738 0.918418 1.0000\n O O1 1.0 0.345448 0.654552 0.03885 1.0000\n O O2 1.0 0.337511 0.662489 0.365265 1.0000\n O O3 1.0 0.352994 0.647006 0.701978 1.0000\n O O4 1.0 0.345448 0.654552 0.46115 1.0000\n O O5 1.0 0.337511 0.662489 0.134735 1.0000\n O O6 1.0 0.352994 0.647006 0.798022 1.0000\n O O7 1.0 0.661337 0.33866299999999994 0.298024 1.0000\n O O8 1.0 0.683307 0.316693 0.633549 1.0000\n O O9 1.0 0.6795260000000003 0.3204739999999999 0.970743 1.0000\n O O10 1.0 0.6795260000000003 0.3204739999999999 0.529257 1.0000\n O O11 1.0 0.661337 0.33866299999999994 0.201976 1.0000\n O O12 1.0 0.683307 0.316693 0.866451 1.0000\n O O13 1.0 0.028011000000000067 0.971989 0.581709 1.0000\n O O14 1.0 0.028011000000000067 0.971989 0.918291 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6B6O14Ti\n_chemical_formula_sum \"Y6 B6 O14 Ti1\"\n_cell_length_a 4.02373971\n_cell_length_b 4.02373915\n_cell_length_c 25.141182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 123.87360996999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.004959000000000051 0.995041 0.004824 1.0000\n Y Y2 1.0 0.9993810000000001 0.000619 0.168148 1.0000\n Y Y3 1.0 0.9993810000000001 0.000619 0.331852 1.0000\n Y Y4 1.0 0.004959000000000051 0.995041 0.495176 1.0000\n Y Y5 1.0 0.01207000000000001 0.98793 0.668225 1.0000\n Y Y6 1.0 0.01207000000000001 0.98793 0.8317749999999998 1.0000\n B B1 1.0 0.2438760000000001 0.756124 0.086299 1.0000\n B B2 1.0 0.2438760000000001 0.756124 0.413701 1.0000\n B B3 1.0 0.25486 0.74514 0.75 1.0000\n B B4 1.0 0.757775 0.24222499999999994 0.25 1.0000\n B B5 1.0 0.645262 0.354738 0.581582 1.0000\n B B6 1.0 0.645262 0.354738 0.918418 1.0000\n O O1 1.0 0.345448 0.654552 0.03885 1.0000\n O O2 1.0 0.337511 0.662489 0.365265 1.0000\n O O3 1.0 0.352994 0.647006 0.701978 1.0000\n O O4 1.0 0.345448 0.654552 0.46115 1.0000\n O O5 1.0 0.337511 0.662489 0.134735 1.0000\n O O6 1.0 0.352994 0.647006 0.798022 1.0000\n O O7 1.0 0.661337 0.33866299999999994 0.298024 1.0000\n O O8 1.0 0.683307 0.316693 0.633549 1.0000\n O O9 1.0 0.6795260000000003 0.3204739999999999 0.970743 1.0000\n O O10 1.0 0.6795260000000003 0.3204739999999999 0.529257 1.0000\n O O11 1.0 0.661337 0.33866299999999994 0.201976 1.0000\n O O12 1.0 0.683307 0.316693 0.866451 1.0000\n O O13 1.0 0.028011000000000067 0.971989 0.581709 1.0000\n O O14 1.0 0.028011000000000067 0.971989 0.918291 1.0000\n Ti Ti1 1.0 0.658105925 0.34189407499999996 0.3459808419999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d90c1a50-ecf6-4cc3-aa84-a9a499eb0071", "mp_id": "mp-680133", "action_prompt": "Insert a Mc atom in the line between atoms at indices 9 and 30, and the inserted atom must be 35.28 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd17I34\n_chemical_formula_sum \"Cd17 I34\"\n_cell_length_a 4.33968349\n_cell_length_b 4.33968349\n_cell_length_c 125.10129\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999222999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.48529199999999983 1.0000\n Cd Cd2 1.0 0.0 0.0 0.7794249999999997 1.0000\n Cd Cd3 1.0 0.3333329999999999 0.666667 0.661756 1.0000\n Cd Cd4 1.0 0.0 0.0 0.191155 1.0000\n Cd Cd5 1.0 0.3333329999999999 0.666667 0.54411 1.0000\n Cd Cd6 1.0 0.0 0.0 0.7206039999999997 1.0000\n Cd Cd7 1.0 0.3333329999999999 0.666667 0.9558829999999997 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8970469999999997 1.0000\n Cd Cd9 1.0 0.0 0.0 0.42647899999999983 1.0000\n Cd Cd10 1.0 0.3333329999999999 0.666667 0.8382369999999997 1.0000\n Cd Cd11 1.0 0.0 0.0 0.132364 1.0000\n Cd Cd12 1.0 0.0 0.0 0.014725 1.0000\n Cd Cd13 1.0 0.0 0.0 0.30881 1.0000\n Cd Cd14 1.0 0.3333329999999999 0.666667 0.07353 1.0000\n Cd Cd15 1.0 0.3333329999999999 0.666667 0.249995 1.0000\n Cd Cd16 1.0 0.3333329999999999 0.666667 0.36765899999999985 1.0000\n Cd Cd17 1.0 0.0 0.0 0.602933 1.0000\n I I1 1.0 0.3333329999999999 0.666667 0.41266699999999984 1.0000\n I I2 1.0 0.6666670000000001 0.333333 0.322617 1.0000\n I I3 1.0 0.6666670000000001 0.333333 0.44029399999999985 1.0000\n I I4 1.0 0.6666670000000001 0.333333 0.557918 1.0000\n I I5 1.0 0.0 0.0 0.942076 1.0000\n I I6 1.0 0.3333329999999999 0.666667 0.7067949999999996 1.0000\n I I7 1.0 0.6666670000000001 0.333333 0.146169 1.0000\n I I8 1.0 0.0 0.0 0.353845 1.0000\n I I9 1.0 0.0 0.0 0.6479489999999997 1.0000\n I I10 1.0 0.3333329999999999 0.666667 0.2949959999999998 1.0000\n I I11 1.0 0.3333329999999999 0.666667 0.8832379999999996 1.0000\n I I12 1.0 0.6666670000000001 0.333333 0.9696829999999996 1.0000\n I I13 1.0 0.6666670000000001 0.333333 0.20496099999999992 1.0000\n I I14 1.0 0.3333329999999999 0.666667 0.47148199999999985 1.0000\n I I15 1.0 0.6666670000000001 0.333333 0.675558 1.0000\n I I16 1.0 0.3333329999999999 0.666667 0.11856799999999999 1.0000\n I I17 1.0 0.6666670000000001 0.333333 0.38146299999999983 1.0000\n I I18 1.0 0.0 0.0 0.05971599999999998 1.0000\n I I19 1.0 0.6666670000000001 0.333333 0.02853299999999999 1.0000\n I I20 1.0 0.3333329999999999 0.666667 0.765627 1.0000\n I I21 1.0 0.3333329999999999 0.666667 0.0009199999999999997 1.0000\n I I22 1.0 0.0 0.0 0.53031 1.0000\n I I23 1.0 0.3333329999999999 0.666667 0.177342 1.0000\n I I24 1.0 0.6666670000000001 0.333333 0.6167449999999997 1.0000\n I I25 1.0 0.0 0.0 0.23618999999999993 1.0000\n I I26 1.0 0.6666670000000001 0.333333 0.9108579999999996 1.0000\n I I27 1.0 0.6666670000000001 0.333333 0.08733099999999996 1.0000\n I I28 1.0 0.6666670000000001 0.333333 0.7932309999999997 1.0000\n I I29 1.0 0.0 0.0 0.824436 1.0000\n I I30 1.0 0.3333329999999999 0.666667 0.589129 1.0000\n I I31 1.0 0.6666670000000001 0.333333 0.734414 1.0000\n I I32 1.0 0.6666670000000001 0.333333 0.263801 1.0000\n I I33 1.0 0.6666670000000001 0.333333 0.85204 1.0000\n I I34 1.0 0.6666670000000001 0.333333 0.499094 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd17I34Mc\n_chemical_formula_sum \"Cd17 I34 Mc1\"\n_cell_length_a 4.33968349\n_cell_length_b 4.33968349\n_cell_length_c 125.10129\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999222999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.48529199999999983 1.0000\n Cd Cd2 1.0 0.0 0.0 0.7794249999999997 1.0000\n Cd Cd3 1.0 0.3333329999999999 0.666667 0.661756 1.0000\n Cd Cd4 1.0 0.0 0.0 0.191155 1.0000\n Cd Cd5 1.0 0.3333329999999999 0.666667 0.54411 1.0000\n Cd Cd6 1.0 0.0 0.0 0.7206039999999997 1.0000\n Cd Cd7 1.0 0.3333329999999999 0.666667 0.9558829999999997 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8970469999999997 1.0000\n Cd Cd9 1.0 0.0 0.0 0.42647899999999983 1.0000\n Cd Cd10 1.0 0.3333329999999999 0.666667 0.8382369999999997 1.0000\n Cd Cd11 1.0 0.0 0.0 0.132364 1.0000\n Cd Cd12 1.0 0.0 0.0 0.014725 1.0000\n Cd Cd13 1.0 0.0 0.0 0.30881 1.0000\n Cd Cd14 1.0 0.3333329999999999 0.666667 0.07353 1.0000\n Cd Cd15 1.0 0.3333329999999999 0.666667 0.249995 1.0000\n Cd Cd16 1.0 0.3333329999999999 0.666667 0.36765899999999985 1.0000\n Cd Cd17 1.0 0.0 0.0 0.602933 1.0000\n I I1 1.0 0.3333329999999999 0.666667 0.41266699999999984 1.0000\n I I2 1.0 0.6666670000000001 0.333333 0.322617 1.0000\n I I3 1.0 0.6666670000000001 0.333333 0.44029399999999985 1.0000\n I I4 1.0 0.6666670000000001 0.333333 0.557918 1.0000\n I I5 1.0 0.0 0.0 0.942076 1.0000\n I I6 1.0 0.3333329999999999 0.666667 0.7067949999999996 1.0000\n I I7 1.0 0.6666670000000001 0.333333 0.146169 1.0000\n I I8 1.0 0.0 0.0 0.353845 1.0000\n I I9 1.0 0.0 0.0 0.6479489999999997 1.0000\n I I10 1.0 0.3333329999999999 0.666667 0.2949959999999998 1.0000\n I I11 1.0 0.3333329999999999 0.666667 0.8832379999999996 1.0000\n I I12 1.0 0.6666670000000001 0.333333 0.9696829999999996 1.0000\n I I13 1.0 0.6666670000000001 0.333333 0.20496099999999992 1.0000\n I I14 1.0 0.3333329999999999 0.666667 0.47148199999999985 1.0000\n I I15 1.0 0.6666670000000001 0.333333 0.675558 1.0000\n I I16 1.0 0.3333329999999999 0.666667 0.11856799999999999 1.0000\n I I17 1.0 0.6666670000000001 0.333333 0.38146299999999983 1.0000\n I I18 1.0 0.0 0.0 0.05971599999999998 1.0000\n I I19 1.0 0.6666670000000001 0.333333 0.02853299999999999 1.0000\n I I20 1.0 0.3333329999999999 0.666667 0.765627 1.0000\n I I21 1.0 0.3333329999999999 0.666667 0.0009199999999999997 1.0000\n I I22 1.0 0.0 0.0 0.53031 1.0000\n I I23 1.0 0.3333329999999999 0.666667 0.177342 1.0000\n I I24 1.0 0.6666670000000001 0.333333 0.6167449999999997 1.0000\n I I25 1.0 0.0 0.0 0.23618999999999993 1.0000\n I I26 1.0 0.6666670000000001 0.333333 0.9108579999999996 1.0000\n I I27 1.0 0.6666670000000001 0.333333 0.08733099999999996 1.0000\n I I28 1.0 0.6666670000000001 0.333333 0.7932309999999997 1.0000\n I I29 1.0 0.0 0.0 0.824436 1.0000\n I I30 1.0 0.3333329999999999 0.666667 0.589129 1.0000\n I I31 1.0 0.6666670000000001 0.333333 0.734414 1.0000\n I I32 1.0 0.6666670000000001 0.333333 0.263801 1.0000\n I I33 1.0 0.6666670000000001 0.333333 0.85204 1.0000\n I I34 1.0 0.6666670000000001 0.333333 0.499094 1.0000\n Mc Mc1 1.0 0.3333329999999999 0.666667 0.5562024049999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32e883d9-8085-440f-92e3-ef0c61c172e6", "mp_id": "mp-769928", "action_prompt": "Insert a No atom in the line between atoms at indices 0 and 13, and the inserted atom must be 2.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4NbV3O8\n_chemical_formula_sum \"Li4 Nb1 V3 O8\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4NbV3O8No\n_chemical_formula_sum \"Li4 Nb1 V3 O8 No1\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n No No1 1.0 0.405436832 0.30350353200000013 0.641556964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3e391d2-d864-43af-a10d-bd31b9b0181f", "mp_id": "mp-1520816", "action_prompt": "Insert a Ni atom in the line between atoms at indices 33 and 12, and the inserted atom must be 7.63 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Eu4Zr8O24\n_chemical_formula_sum \"Ba4 Eu4 Zr8 O24\"\n_cell_length_a 8.44182873\n_cell_length_b 8.44182873\n_cell_length_c 8.44429465\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.75176231 0.75176231 0.75 1.0000\n Zr Zr2 1.0 0.24823768999999998 0.75176231 0.75 1.0000\n Zr Zr3 1.0 0.75176231 0.75176231 0.25 1.0000\n Zr Zr4 1.0 0.24823768999999998 0.75176231 0.25 1.0000\n Zr Zr5 1.0 0.75176231 0.24823768999999998 0.75 1.0000\n Zr Zr6 1.0 0.24823768999999998 0.24823768999999998 0.75 1.0000\n Zr Zr7 1.0 0.75176231 0.24823768999999998 0.25 1.0000\n Zr Zr8 1.0 0.24823768999999998 0.24823768999999998 0.25 1.0000\n O O1 1.0 0.0 0.75387411 0.74742465 1.0000\n O O2 1.0 0.4999999999999999 0.75395259 0.7527983400000002 1.0000\n O O3 1.0 0.0 0.75387411 0.25257535 1.0000\n O O4 1.0 0.4999999999999999 0.75395259 0.24720166 1.0000\n O O5 1.0 0.0 0.24612589 0.74742465 1.0000\n O O6 1.0 0.4999999999999999 0.24604741000000002 0.7527983400000002 1.0000\n O O7 1.0 0.0 0.24612589 0.25257535 1.0000\n O O8 1.0 0.4999999999999999 0.24604741000000002 0.24720166 1.0000\n O O9 1.0 0.75387411 0.0 0.75257535 1.0000\n O O10 1.0 0.24612589 0.0 0.75257535 1.0000\n O O11 1.0 0.75387411 0.0 0.24742465000000002 1.0000\n O O12 1.0 0.24612589 0.0 0.24742465000000002 1.0000\n O O13 1.0 0.75395259 0.4999999999999999 0.74720166 1.0000\n O O14 1.0 0.24604741000000002 0.4999999999999999 0.74720166 1.0000\n O O15 1.0 0.75395259 0.4999999999999999 0.25279834 1.0000\n O O16 1.0 0.24604741000000002 0.4999999999999999 0.25279834 1.0000\n O O17 1.0 0.75122652 0.75658696 0.0 1.0000\n O O18 1.0 0.24877348 0.75658696 0.0 1.0000\n O O19 1.0 0.75658696 0.75122652 0.4999999999999999 1.0000\n O O20 1.0 0.24341304000000002 0.75122652 0.4999999999999999 1.0000\n O O21 1.0 0.75122652 0.24341304000000002 0.0 1.0000\n O O22 1.0 0.24877348 0.24341304000000002 0.0 1.0000\n O O23 1.0 0.75658696 0.24877348 0.4999999999999999 1.0000\n O O24 1.0 0.24341304000000002 0.24877348 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Eu4Zr8O24Ni\n_chemical_formula_sum \"Ba4 Eu4 Zr8 O24 Ni1\"\n_cell_length_a 8.44182873\n_cell_length_b 8.44182873\n_cell_length_c 8.44429465\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.75176231 0.75176231 0.75 1.0000\n Zr Zr2 1.0 0.24823768999999998 0.75176231 0.75 1.0000\n Zr Zr3 1.0 0.75176231 0.75176231 0.25 1.0000\n Zr Zr4 1.0 0.24823768999999998 0.75176231 0.25 1.0000\n Zr Zr5 1.0 0.75176231 0.24823768999999998 0.75 1.0000\n Zr Zr6 1.0 0.24823768999999998 0.24823768999999998 0.75 1.0000\n Zr Zr7 1.0 0.75176231 0.24823768999999998 0.25 1.0000\n Zr Zr8 1.0 0.24823768999999998 0.24823768999999998 0.25 1.0000\n O O1 1.0 0.0 0.75387411 0.74742465 1.0000\n O O2 1.0 0.4999999999999999 0.75395259 0.7527983400000002 1.0000\n O O3 1.0 0.0 0.75387411 0.25257535 1.0000\n O O4 1.0 0.4999999999999999 0.75395259 0.24720166 1.0000\n O O5 1.0 0.0 0.24612589 0.74742465 1.0000\n O O6 1.0 0.4999999999999999 0.24604741000000002 0.7527983400000002 1.0000\n O O7 1.0 0.0 0.24612589 0.25257535 1.0000\n O O8 1.0 0.4999999999999999 0.24604741000000002 0.24720166 1.0000\n O O9 1.0 0.75387411 0.0 0.75257535 1.0000\n O O10 1.0 0.24612589 0.0 0.75257535 1.0000\n O O11 1.0 0.75387411 0.0 0.24742465000000002 1.0000\n O O12 1.0 0.24612589 0.0 0.24742465000000002 1.0000\n O O13 1.0 0.75395259 0.4999999999999999 0.74720166 1.0000\n O O14 1.0 0.24604741000000002 0.4999999999999999 0.74720166 1.0000\n O O15 1.0 0.75395259 0.4999999999999999 0.25279834 1.0000\n O O16 1.0 0.24604741000000002 0.4999999999999999 0.25279834 1.0000\n O O17 1.0 0.75122652 0.75658696 0.0 1.0000\n O O18 1.0 0.24877348 0.75658696 0.0 1.0000\n O O19 1.0 0.75658696 0.75122652 0.4999999999999999 1.0000\n O O20 1.0 0.24341304000000002 0.75122652 0.4999999999999999 1.0000\n O O21 1.0 0.75122652 0.24341304000000002 0.0 1.0000\n O O22 1.0 0.24877348 0.24341304000000002 0.0 1.0000\n O O23 1.0 0.75658696 0.24877348 0.4999999999999999 1.0000\n O O24 1.0 0.24341304000000002 0.24877348 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.68737973976 0.31330639656 0.654 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f958edc9-698c-4e0f-8a72-5c3a04245a47", "mp_id": "mp-760314", "action_prompt": "Insert a Fe atom in the line between atoms at indices 24 and 7, and the inserted atom must be 1.28 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O5F19Fe\n_chemical_formula_sum \"V6 O5 F19 Fe1\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n Fe Fe1 1.0 0.6561886659999999 0.281163408 0.286330472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ca36360-de08-4204-a845-5eae43939843", "mp_id": "mp-1192907", "action_prompt": "Insert a Pb atom in the line between atoms at indices 16 and 5, and the inserted atom must be 3.60 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr6P4O16\n_chemical_formula_sum \"Cr6 P4 O16\"\n_cell_length_a 4.83687353\n_cell_length_b 7.999447349999999\n_cell_length_c 10.782286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.04748126999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.479158 0.45534199999999986 0.818219 1.0000\n Cr Cr2 1.0 0.9791579999999999 0.9553419999999997 0.681781 1.0000\n Cr Cr3 1.0 0.520842 0.544658 0.181781 1.0000\n Cr Cr4 1.0 0.020842 0.044658 0.318219 1.0000\n Cr Cr5 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Cr Cr6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.05560799999999999 0.587914 0.681361 1.0000\n P P2 1.0 0.555608 0.08791399999999996 0.818639 1.0000\n P P3 1.0 0.9443919999999996 0.41208599999999984 0.318639 1.0000\n P P4 1.0 0.444392 0.9120859999999996 0.181361 1.0000\n O O1 1.0 0.7244519999999999 0.558871 0.672928 1.0000\n O O2 1.0 0.22445199999999998 0.058871 0.827072 1.0000\n O O3 1.0 0.27554799999999996 0.4411289999999998 0.327072 1.0000\n O O4 1.0 0.7755479999999999 0.9411289999999997 0.172928 1.0000\n O O5 1.0 0.17168199999999995 0.4429299999999998 0.612352 1.0000\n O O6 1.0 0.6716819999999998 0.9429299999999997 0.887648 1.0000\n O O7 1.0 0.828318 0.55707 0.387648 1.0000\n O O8 1.0 0.328318 0.05707 0.11235200000000001 1.0000\n O O9 1.0 0.162745 0.761929 0.622375 1.0000\n O O10 1.0 0.6627449999999999 0.261929 0.8776249999999999 1.0000\n O O11 1.0 0.837255 0.23807099999999992 0.377625 1.0000\n O O12 1.0 0.3372549999999998 0.7380709999999997 0.12237499999999998 1.0000\n O O13 1.0 0.147723 0.583867 0.819278 1.0000\n O O14 1.0 0.647723 0.08386699999999996 0.680722 1.0000\n O O15 1.0 0.8522769999999998 0.4161329999999998 0.180722 1.0000\n O O16 1.0 0.35227699999999984 0.9161329999999996 0.319278 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr6P4O16Pb\n_chemical_formula_sum \"Cr6 P4 O16 Pb1\"\n_cell_length_a 4.83687353\n_cell_length_b 7.999447349999999\n_cell_length_c 10.782286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.04748126999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.479158 0.45534199999999986 0.818219 1.0000\n Cr Cr2 1.0 0.9791579999999999 0.9553419999999997 0.681781 1.0000\n Cr Cr3 1.0 0.520842 0.544658 0.181781 1.0000\n Cr Cr4 1.0 0.020842 0.044658 0.318219 1.0000\n Cr Cr5 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Cr Cr6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.05560799999999999 0.587914 0.681361 1.0000\n P P2 1.0 0.555608 0.08791399999999996 0.818639 1.0000\n P P3 1.0 0.9443919999999996 0.41208599999999984 0.318639 1.0000\n P P4 1.0 0.444392 0.9120859999999996 0.181361 1.0000\n O O1 1.0 0.7244519999999999 0.558871 0.672928 1.0000\n O O2 1.0 0.22445199999999998 0.058871 0.827072 1.0000\n O O3 1.0 0.27554799999999996 0.4411289999999998 0.327072 1.0000\n O O4 1.0 0.7755479999999999 0.9411289999999997 0.172928 1.0000\n O O5 1.0 0.17168199999999995 0.4429299999999998 0.612352 1.0000\n O O6 1.0 0.6716819999999998 0.9429299999999997 0.887648 1.0000\n O O7 1.0 0.828318 0.55707 0.387648 1.0000\n O O8 1.0 0.328318 0.05707 0.11235200000000001 1.0000\n O O9 1.0 0.162745 0.761929 0.622375 1.0000\n O O10 1.0 0.6627449999999999 0.261929 0.8776249999999999 1.0000\n O O11 1.0 0.837255 0.23807099999999992 0.377625 1.0000\n O O12 1.0 0.3372549999999998 0.7380709999999997 0.12237499999999998 1.0000\n O O13 1.0 0.147723 0.583867 0.819278 1.0000\n O O14 1.0 0.647723 0.08386699999999996 0.680722 1.0000\n O O15 1.0 0.8522769999999998 0.4161329999999998 0.180722 1.0000\n O O16 1.0 0.35227699999999984 0.9161329999999996 0.319278 1.0000\n Pb Pb1 1.0 0.399249276 0.26850773999999994 0.186846336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dbfe312-6d23-46a2-8093-359a252cad7a", "mp_id": "mp-753993", "action_prompt": "Insert a Co atom in the line between atoms at indices 16 and 5, and the inserted atom must be 0.81 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4V4O20\n_chemical_formula_sum \"Nb4 V4 O20\"\n_cell_length_a 5.5994912\n_cell_length_b 7.03718861\n_cell_length_c 11.99087588\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.75 0.84300498 0.05929474 1.0000\n Nb Nb2 1.0 0.24999999999999994 0.34300498 0.44070526 1.0000\n Nb Nb3 1.0 0.75 0.65699502 0.55929474 1.0000\n Nb Nb4 1.0 0.24999999999999994 0.15699502 0.94070526 1.0000\n V V1 1.0 0.24999999999999994 0.52945648 0.15389015 1.0000\n V V2 1.0 0.75 0.02945648 0.34610984999999994 1.0000\n V V3 1.0 0.24999999999999994 0.97054352 0.65389015 1.0000\n V V4 1.0 0.75 0.47054352 0.84610985 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.49999999999999983 0.0 0.0 1.0000\n O O3 1.0 0.24999999999999994 0.32346491 0.07666786999999999 1.0000\n O O4 1.0 0.00135077 0.65732639 0.12398542 1.0000\n O O5 1.0 0.4986492299999999 0.65732639 0.12398542 1.0000\n O O6 1.0 0.75 0.97168252 0.20522551 1.0000\n O O7 1.0 0.24999999999999994 0.47168252 0.29477449 1.0000\n O O8 1.0 0.9986492299999999 0.15732639 0.37601457999999993 1.0000\n O O9 1.0 0.50135077 0.15732639 0.37601457999999993 1.0000\n O O10 1.0 0.75 0.8234649100000002 0.4233321299999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.49999999999999983 1.0000\n O O12 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999983 1.0000\n O O13 1.0 0.24999999999999994 0.17653509 0.57666787 1.0000\n O O14 1.0 0.00135077 0.84267361 0.62398542 1.0000\n O O15 1.0 0.4986492299999999 0.84267361 0.62398542 1.0000\n O O16 1.0 0.75 0.52831748 0.7052255099999998 1.0000\n O O17 1.0 0.24999999999999994 0.02831748 0.79477449 1.0000\n O O18 1.0 0.50135077 0.34267361 0.8760145799999998 1.0000\n O O19 1.0 0.9986492299999999 0.34267361 0.8760145799999998 1.0000\n O O20 1.0 0.75 0.67653509 0.9233321299999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4V4O20Co\n_chemical_formula_sum \"Nb4 V4 O20 Co1\"\n_cell_length_a 5.5994912\n_cell_length_b 7.03718861\n_cell_length_c 11.99087588\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.75 0.84300498 0.05929474 1.0000\n Nb Nb2 1.0 0.24999999999999994 0.34300498 0.44070526 1.0000\n Nb Nb3 1.0 0.75 0.65699502 0.55929474 1.0000\n Nb Nb4 1.0 0.24999999999999994 0.15699502 0.94070526 1.0000\n V V1 1.0 0.24999999999999994 0.52945648 0.15389015 1.0000\n V V2 1.0 0.75 0.02945648 0.34610984999999994 1.0000\n V V3 1.0 0.24999999999999994 0.97054352 0.65389015 1.0000\n V V4 1.0 0.75 0.47054352 0.84610985 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.49999999999999983 0.0 0.0 1.0000\n O O3 1.0 0.24999999999999994 0.32346491 0.07666786999999999 1.0000\n O O4 1.0 0.00135077 0.65732639 0.12398542 1.0000\n O O5 1.0 0.4986492299999999 0.65732639 0.12398542 1.0000\n O O6 1.0 0.75 0.97168252 0.20522551 1.0000\n O O7 1.0 0.24999999999999994 0.47168252 0.29477449 1.0000\n O O8 1.0 0.9986492299999999 0.15732639 0.37601457999999993 1.0000\n O O9 1.0 0.50135077 0.15732639 0.37601457999999993 1.0000\n O O10 1.0 0.75 0.8234649100000002 0.4233321299999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.49999999999999983 1.0000\n O O12 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999983 1.0000\n O O13 1.0 0.24999999999999994 0.17653509 0.57666787 1.0000\n O O14 1.0 0.00135077 0.84267361 0.62398542 1.0000\n O O15 1.0 0.4986492299999999 0.84267361 0.62398542 1.0000\n O O16 1.0 0.75 0.52831748 0.7052255099999998 1.0000\n O O17 1.0 0.24999999999999994 0.02831748 0.79477449 1.0000\n O O18 1.0 0.50135077 0.34267361 0.8760145799999998 1.0000\n O O19 1.0 0.9986492299999999 0.34267361 0.8760145799999998 1.0000\n O O20 1.0 0.75 0.67653509 0.9233321299999998 1.0000\n Co Co1 1.0 0.6199564527099999 0.09633244293000001 0.36175002378999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8be57a05-e5b6-48b0-8e68-9630dfda35fd", "mp_id": "mp-1386638", "action_prompt": "Insert a V atom in the line between atoms at indices 25 and 9, and the inserted atom must be 1.22 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Cu3P4O16\n_chemical_formula_sum \"Na5 Cu3 P4 O16\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Cu3P4O16V\n_chemical_formula_sum \"Na5 Cu3 P4 O16 V1\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n V V1 1.0 0.21347247799999994 0.8484949239999998 0.2518706 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e7d6cff-57de-4ebc-a1d2-addd57bb0e55", "mp_id": "mp-705636", "action_prompt": "Insert a Ds atom in the line between atoms at indices 6 and 10, and the inserted atom must be 1.73 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn20O40\n_chemical_formula_sum \"Li6 Mn20 O40\"\n_cell_length_a 5.89207024\n_cell_length_b 5.858170179999999\n_cell_length_c 29.77496903\n_cell_angle_alpha 60.53641309999999\n_cell_angle_beta 60.084772949999994\n_cell_angle_gamma 60.190144569999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13403399999999993 0.14447100000000002 0.615405 1.0000\n Li Li2 1.0 0.874876 0.857685 0.181951 1.0000\n Li Li3 1.0 0.8500229999999999 0.8767410000000001 0.37929899999999983 1.0000\n Li Li4 1.0 0.863798 0.890201 0.57116 1.0000\n Li Li5 1.0 0.8995440000000002 0.8909040000000005 0.7637299999999999 1.0000\n Li Li6 1.0 0.8881810000000006 0.8939940000000006 0.9647659999999997 1.0000\n Mn Mn1 1.0 0.1391320000000002 0.09695600000000011 0.23339099999999993 1.0000\n Mn Mn2 1.0 0.013986999999999998 0.4790140000000001 0.10559699999999997 1.0000\n Mn Mn3 1.0 0.515108 0.48013800000000006 0.103886 1.0000\n Mn Mn4 1.0 0.504419 0.48398600000000025 0.20552199999999998 1.0000\n Mn Mn5 1.0 0.1516820000000003 0.1137320000000003 0.42417099999999985 1.0000\n Mn Mn6 1.0 0.515108 0.985324 0.103886 1.0000\n Mn Mn7 1.0 0.5085039999999995 0.489372 0.304336 1.0000\n Mn Mn8 1.0 0.5079349999999999 0.4967079999999999 0.39973 1.0000\n Mn Mn9 1.0 0.5085039999999997 0.9804439999999999 0.304336 1.0000\n Mn Mn10 1.0 0.501944 0.502934 0.498871 1.0000\n Mn Mn11 1.0 0.013671000000000122 0.5126700000000005 0.6921979999999998 1.0000\n Mn Mn12 1.0 0.5056700000000002 0.5163250000000001 0.5923359999999999 1.0000\n Mn Mn13 1.0 0.501944 0.0007660000000001193 0.498871 1.0000\n Mn Mn14 1.0 0.51047 0.5146119999999998 0.691555 1.0000\n Mn Mn15 1.0 0.02256900000000001 0.5220359999999998 0.886672 1.0000\n Mn Mn16 1.0 0.5104699999999998 0.017144000000000104 0.691555 1.0000\n Mn Mn17 1.0 0.5223230000000001 0.01860299999999997 0.887606 1.0000\n Mn Mn18 1.0 0.5235210000000001 0.5126800000000001 0.790224 1.0000\n Mn Mn19 1.0 0.5223230000000001 0.5210459999999999 0.887606 1.0000\n Mn Mn20 1.0 0.515563 0.50057 0.9966589999999999 1.0000\n O O1 1.0 0.262189 0.23039 0.064511 1.0000\n O O2 1.0 0.27404800000000007 0.24310500000000002 0.14794799999999997 1.0000\n O O3 1.0 0.262189 0.684866 0.064511 1.0000\n O O4 1.0 0.711683 0.2423050000000001 0.06074099999999999 1.0000\n O O5 1.0 0.3019759999999999 0.23881699999999995 0.253043 1.0000\n O O6 1.0 0.3070009999999996 0.7140320000000001 0.152987 1.0000\n O O7 1.0 0.7484509999999998 0.27500500000000005 0.151965 1.0000\n O O8 1.0 0.757247 0.7147910000000001 0.06263399999999998 1.0000\n O O9 1.0 0.28841799999999995 0.24438300000000002 0.344563 1.0000\n O O10 1.0 0.3019759999999999 0.6939920000000002 0.253043 1.0000\n O O11 1.0 0.7207569999999999 0.24630300000000005 0.257327 1.0000\n O O12 1.0 0.7484509999999999 0.716718 0.151965 1.0000\n O O13 1.0 0.2874960000000001 0.2522620000000002 0.4502339999999999 1.0000\n O O14 1.0 0.2880320000000003 0.7306520000000001 0.35013299999999997 1.0000\n O O15 1.0 0.706165 0.742423 0.261798 1.0000\n O O16 1.0 0.705906 0.28015500000000004 0.35323099999999996 1.0000\n O O17 1.0 0.29900299999999985 0.25509500000000007 0.538161 1.0000\n O O18 1.0 0.2874960000000001 0.7090730000000002 0.4502339999999999 1.0000\n O O19 1.0 0.7231090000000006 0.2604050000000001 0.451216 1.0000\n O O20 1.0 0.7059060000000003 0.7477830000000001 0.35323099999999996 1.0000\n O O21 1.0 0.28452100000000025 0.7470710000000002 0.5442679999999999 1.0000\n O O22 1.0 0.2524449999999999 0.28675600000000023 0.6461009999999999 1.0000\n O O23 1.0 0.6959490000000003 0.29162499999999997 0.549904 1.0000\n O O24 1.0 0.7022810000000002 0.7541980000000001 0.457865 1.0000\n O O25 1.0 0.25244500000000003 0.7302920000000003 0.6461009999999999 1.0000\n O O26 1.0 0.2761400000000004 0.28421300000000044 0.7310869999999998 1.0000\n O O27 1.0 0.6959489999999999 0.7629060000000001 0.549904 1.0000\n O O28 1.0 0.7140140000000001 0.28350000000000036 0.6437969999999998 1.0000\n O O29 1.0 0.2907560000000004 0.2842100000000003 0.8404339999999998 1.0000\n O O30 1.0 0.3100350000000002 0.7458249999999998 0.739663 1.0000\n O O31 1.0 0.7605590000000005 0.2991070000000004 0.7398399999999998 1.0000\n O O32 1.0 0.7498780000000003 0.7446350000000002 0.6521699999999999 1.0000\n O O33 1.0 0.2867870000000003 0.29052300000000025 0.9264329999999998 1.0000\n O O34 1.0 0.2907560000000004 0.7228640000000005 0.8404339999999998 1.0000\n O O35 1.0 0.7242280000000001 0.28594200000000003 0.840778 1.0000\n O O36 1.0 0.7605590000000005 0.7411350000000004 0.7398399999999998 1.0000\n O O37 1.0 0.3142010000000002 0.7633560000000005 0.9318179999999998 1.0000\n O O38 1.0 0.7711960000000001 0.30987799999999993 0.929901 1.0000\n O O39 1.0 0.7583070000000001 0.755928 0.845967 1.0000\n O O40 1.0 0.7711960000000001 0.769423 0.929901 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn20O40Ds\n_chemical_formula_sum \"Li6 Mn20 O40 Ds1\"\n_cell_length_a 5.89207024\n_cell_length_b 5.858170179999999\n_cell_length_c 29.77496903\n_cell_angle_alpha 60.53641309999999\n_cell_angle_beta 60.084772949999994\n_cell_angle_gamma 60.190144569999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13403399999999993 0.14447100000000002 0.615405 1.0000\n Li Li2 1.0 0.874876 0.857685 0.181951 1.0000\n Li Li3 1.0 0.8500229999999999 0.8767410000000001 0.37929899999999983 1.0000\n Li Li4 1.0 0.863798 0.890201 0.57116 1.0000\n Li Li5 1.0 0.8995440000000002 0.8909040000000005 0.7637299999999999 1.0000\n Li Li6 1.0 0.8881810000000006 0.8939940000000006 0.9647659999999997 1.0000\n Mn Mn1 1.0 0.1391320000000002 0.09695600000000011 0.23339099999999993 1.0000\n Mn Mn2 1.0 0.013986999999999998 0.4790140000000001 0.10559699999999997 1.0000\n Mn Mn3 1.0 0.515108 0.48013800000000006 0.103886 1.0000\n Mn Mn4 1.0 0.504419 0.48398600000000025 0.20552199999999998 1.0000\n Mn Mn5 1.0 0.1516820000000003 0.1137320000000003 0.42417099999999985 1.0000\n Mn Mn6 1.0 0.515108 0.985324 0.103886 1.0000\n Mn Mn7 1.0 0.5085039999999995 0.489372 0.304336 1.0000\n Mn Mn8 1.0 0.5079349999999999 0.4967079999999999 0.39973 1.0000\n Mn Mn9 1.0 0.5085039999999997 0.9804439999999999 0.304336 1.0000\n Mn Mn10 1.0 0.501944 0.502934 0.498871 1.0000\n Mn Mn11 1.0 0.013671000000000122 0.5126700000000005 0.6921979999999998 1.0000\n Mn Mn12 1.0 0.5056700000000002 0.5163250000000001 0.5923359999999999 1.0000\n Mn Mn13 1.0 0.501944 0.0007660000000001193 0.498871 1.0000\n Mn Mn14 1.0 0.51047 0.5146119999999998 0.691555 1.0000\n Mn Mn15 1.0 0.02256900000000001 0.5220359999999998 0.886672 1.0000\n Mn Mn16 1.0 0.5104699999999998 0.017144000000000104 0.691555 1.0000\n Mn Mn17 1.0 0.5223230000000001 0.01860299999999997 0.887606 1.0000\n Mn Mn18 1.0 0.5235210000000001 0.5126800000000001 0.790224 1.0000\n Mn Mn19 1.0 0.5223230000000001 0.5210459999999999 0.887606 1.0000\n Mn Mn20 1.0 0.515563 0.50057 0.9966589999999999 1.0000\n O O1 1.0 0.262189 0.23039 0.064511 1.0000\n O O2 1.0 0.27404800000000007 0.24310500000000002 0.14794799999999997 1.0000\n O O3 1.0 0.262189 0.684866 0.064511 1.0000\n O O4 1.0 0.711683 0.2423050000000001 0.06074099999999999 1.0000\n O O5 1.0 0.3019759999999999 0.23881699999999995 0.253043 1.0000\n O O6 1.0 0.3070009999999996 0.7140320000000001 0.152987 1.0000\n O O7 1.0 0.7484509999999998 0.27500500000000005 0.151965 1.0000\n O O8 1.0 0.757247 0.7147910000000001 0.06263399999999998 1.0000\n O O9 1.0 0.28841799999999995 0.24438300000000002 0.344563 1.0000\n O O10 1.0 0.3019759999999999 0.6939920000000002 0.253043 1.0000\n O O11 1.0 0.7207569999999999 0.24630300000000005 0.257327 1.0000\n O O12 1.0 0.7484509999999999 0.716718 0.151965 1.0000\n O O13 1.0 0.2874960000000001 0.2522620000000002 0.4502339999999999 1.0000\n O O14 1.0 0.2880320000000003 0.7306520000000001 0.35013299999999997 1.0000\n O O15 1.0 0.706165 0.742423 0.261798 1.0000\n O O16 1.0 0.705906 0.28015500000000004 0.35323099999999996 1.0000\n O O17 1.0 0.29900299999999985 0.25509500000000007 0.538161 1.0000\n O O18 1.0 0.2874960000000001 0.7090730000000002 0.4502339999999999 1.0000\n O O19 1.0 0.7231090000000006 0.2604050000000001 0.451216 1.0000\n O O20 1.0 0.7059060000000003 0.7477830000000001 0.35323099999999996 1.0000\n O O21 1.0 0.28452100000000025 0.7470710000000002 0.5442679999999999 1.0000\n O O22 1.0 0.2524449999999999 0.28675600000000023 0.6461009999999999 1.0000\n O O23 1.0 0.6959490000000003 0.29162499999999997 0.549904 1.0000\n O O24 1.0 0.7022810000000002 0.7541980000000001 0.457865 1.0000\n O O25 1.0 0.25244500000000003 0.7302920000000003 0.6461009999999999 1.0000\n O O26 1.0 0.2761400000000004 0.28421300000000044 0.7310869999999998 1.0000\n O O27 1.0 0.6959489999999999 0.7629060000000001 0.549904 1.0000\n O O28 1.0 0.7140140000000001 0.28350000000000036 0.6437969999999998 1.0000\n O O29 1.0 0.2907560000000004 0.2842100000000003 0.8404339999999998 1.0000\n O O30 1.0 0.3100350000000002 0.7458249999999998 0.739663 1.0000\n O O31 1.0 0.7605590000000005 0.2991070000000004 0.7398399999999998 1.0000\n O O32 1.0 0.7498780000000003 0.7446350000000002 0.6521699999999999 1.0000\n O O33 1.0 0.2867870000000003 0.29052300000000025 0.9264329999999998 1.0000\n O O34 1.0 0.2907560000000004 0.7228640000000005 0.8404339999999998 1.0000\n O O35 1.0 0.7242280000000001 0.28594200000000003 0.840778 1.0000\n O O36 1.0 0.7605590000000005 0.7411350000000004 0.7398399999999998 1.0000\n O O37 1.0 0.3142010000000002 0.7633560000000005 0.9318179999999998 1.0000\n O O38 1.0 0.7711960000000001 0.30987799999999993 0.929901 1.0000\n O O39 1.0 0.7583070000000001 0.755928 0.845967 1.0000\n O O40 1.0 0.7711960000000001 0.769423 0.929901 1.0000\n Ds Ds1 1.0 0.14289700000000014 0.10198880000000017 0.2906249999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39e5598a-db6e-46d8-9b0a-9a4e1669c133", "mp_id": "mp-1197433", "action_prompt": "Insert a Re atom in the line between atoms at indices 15 and 12, and the inserted atom must be 0.59 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm10Co38\n_chemical_formula_sum \"Sm10 Co38\"\n_cell_length_a 4.990224\n_cell_length_b 4.990223349999999\n_cell_length_c 31.911024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000432999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.333333 0.666667 0.979345 1.0000\n Sm Sm2 1.0 0.6666669999999999 0.333333 0.020655 1.0000\n Sm Sm3 1.0 0.6666669999999999 0.333333 0.479345 1.0000\n Sm Sm4 1.0 0.333333 0.666667 0.520655 1.0000\n Sm Sm5 1.0 0.333333 0.666667 0.869429 1.0000\n Sm Sm6 1.0 0.6666669999999999 0.333333 0.130571 1.0000\n Sm Sm7 1.0 0.6666669999999999 0.333333 0.369429 1.0000\n Sm Sm8 1.0 0.333333 0.666667 0.630571 1.0000\n Sm Sm9 1.0 0.333333 0.666667 0.75 1.0000\n Sm Sm10 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Co Co1 1.0 0.1656719999999999 0.834328 0.4342349999999998 1.0000\n Co Co2 1.0 0.16567199999999996 0.33134399999999986 0.4342349999999998 1.0000\n Co Co3 1.0 0.668656 0.834328 0.4342349999999998 1.0000\n Co Co4 1.0 0.834328 0.16567199999999993 0.565765 1.0000\n Co Co5 1.0 0.834328 0.668656 0.565765 1.0000\n Co Co6 1.0 0.3313440000000001 0.16567199999999993 0.565765 1.0000\n Co Co7 1.0 0.834328 0.16567199999999993 0.934235 1.0000\n Co Co8 1.0 0.834328 0.668656 0.934235 1.0000\n Co Co9 1.0 0.3313440000000001 0.16567199999999993 0.934235 1.0000\n Co Co10 1.0 0.1656719999999999 0.834328 0.065765 1.0000\n Co Co11 1.0 0.16567199999999996 0.33134399999999986 0.065765 1.0000\n Co Co12 1.0 0.668656 0.834328 0.065765 1.0000\n Co Co13 1.0 0.166469 0.833531 0.3115859999999998 1.0000\n Co Co14 1.0 0.16646899999999995 0.33293699999999987 0.3115859999999998 1.0000\n Co Co15 1.0 0.667063 0.833531 0.3115859999999998 1.0000\n Co Co16 1.0 0.833531 0.16646899999999992 0.688414 1.0000\n Co Co17 1.0 0.833531 0.6670629999999999 0.688414 1.0000\n Co Co18 1.0 0.332937 0.16646899999999992 0.688414 1.0000\n Co Co19 1.0 0.833531 0.16646899999999992 0.811586 1.0000\n Co Co20 1.0 0.833531 0.6670629999999999 0.811586 1.0000\n Co Co21 1.0 0.332937 0.16646899999999992 0.811586 1.0000\n Co Co22 1.0 0.166469 0.833531 0.188414 1.0000\n Co Co23 1.0 0.16646899999999995 0.33293699999999987 0.188414 1.0000\n Co Co24 1.0 0.667063 0.833531 0.188414 1.0000\n Co Co25 1.0 0.333333 0.666667 0.373697 1.0000\n Co Co26 1.0 0.6666669999999999 0.333333 0.626303 1.0000\n Co Co27 1.0 0.6666669999999999 0.333333 0.873697 1.0000\n Co Co28 1.0 0.333333 0.666667 0.126303 1.0000\n Co Co29 1.0 0.0 0.0 0.373528 1.0000\n Co Co30 1.0 0.0 0.0 0.626472 1.0000\n Co Co31 1.0 0.0 0.0 0.873528 1.0000\n Co Co32 1.0 0.0 0.0 0.126472 1.0000\n Co Co33 1.0 0.333333 0.666667 0.25 1.0000\n Co Co34 1.0 0.6666669999999999 0.333333 0.75 1.0000\n Co Co35 1.0 0.0 0.0 0.25 1.0000\n Co Co36 1.0 0.0 0.0 0.75 1.0000\n Co Co37 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co38 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm10Co38Re\n_chemical_formula_sum \"Sm10 Co38 Re1\"\n_cell_length_a 4.990224\n_cell_length_b 4.990223349999999\n_cell_length_c 31.911024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000432999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.333333 0.666667 0.979345 1.0000\n Sm Sm2 1.0 0.6666669999999999 0.333333 0.020655 1.0000\n Sm Sm3 1.0 0.6666669999999999 0.333333 0.479345 1.0000\n Sm Sm4 1.0 0.333333 0.666667 0.520655 1.0000\n Sm Sm5 1.0 0.333333 0.666667 0.869429 1.0000\n Sm Sm6 1.0 0.6666669999999999 0.333333 0.130571 1.0000\n Sm Sm7 1.0 0.6666669999999999 0.333333 0.369429 1.0000\n Sm Sm8 1.0 0.333333 0.666667 0.630571 1.0000\n Sm Sm9 1.0 0.333333 0.666667 0.75 1.0000\n Sm Sm10 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Co Co1 1.0 0.1656719999999999 0.834328 0.4342349999999998 1.0000\n Co Co2 1.0 0.16567199999999996 0.33134399999999986 0.4342349999999998 1.0000\n Co Co3 1.0 0.668656 0.834328 0.4342349999999998 1.0000\n Co Co4 1.0 0.834328 0.16567199999999993 0.565765 1.0000\n Co Co5 1.0 0.834328 0.668656 0.565765 1.0000\n Co Co6 1.0 0.3313440000000001 0.16567199999999993 0.565765 1.0000\n Co Co7 1.0 0.834328 0.16567199999999993 0.934235 1.0000\n Co Co8 1.0 0.834328 0.668656 0.934235 1.0000\n Co Co9 1.0 0.3313440000000001 0.16567199999999993 0.934235 1.0000\n Co Co10 1.0 0.1656719999999999 0.834328 0.065765 1.0000\n Co Co11 1.0 0.16567199999999996 0.33134399999999986 0.065765 1.0000\n Co Co12 1.0 0.668656 0.834328 0.065765 1.0000\n Co Co13 1.0 0.166469 0.833531 0.3115859999999998 1.0000\n Co Co14 1.0 0.16646899999999995 0.33293699999999987 0.3115859999999998 1.0000\n Co Co15 1.0 0.667063 0.833531 0.3115859999999998 1.0000\n Co Co16 1.0 0.833531 0.16646899999999992 0.688414 1.0000\n Co Co17 1.0 0.833531 0.6670629999999999 0.688414 1.0000\n Co Co18 1.0 0.332937 0.16646899999999992 0.688414 1.0000\n Co Co19 1.0 0.833531 0.16646899999999992 0.811586 1.0000\n Co Co20 1.0 0.833531 0.6670629999999999 0.811586 1.0000\n Co Co21 1.0 0.332937 0.16646899999999992 0.811586 1.0000\n Co Co22 1.0 0.166469 0.833531 0.188414 1.0000\n Co Co23 1.0 0.16646899999999995 0.33293699999999987 0.188414 1.0000\n Co Co24 1.0 0.667063 0.833531 0.188414 1.0000\n Co Co25 1.0 0.333333 0.666667 0.373697 1.0000\n Co Co26 1.0 0.6666669999999999 0.333333 0.626303 1.0000\n Co Co27 1.0 0.6666669999999999 0.333333 0.873697 1.0000\n Co Co28 1.0 0.333333 0.666667 0.126303 1.0000\n Co Co29 1.0 0.0 0.0 0.373528 1.0000\n Co Co30 1.0 0.0 0.0 0.626472 1.0000\n Co Co31 1.0 0.0 0.0 0.873528 1.0000\n Co Co32 1.0 0.0 0.0 0.126472 1.0000\n Co Co33 1.0 0.333333 0.666667 0.25 1.0000\n Co Co34 1.0 0.6666669999999999 0.333333 0.75 1.0000\n Co Co35 1.0 0.0 0.0 0.25 1.0000\n Co Co36 1.0 0.0 0.0 0.75 1.0000\n Co Co37 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co38 1.0 0.0 0.0 0.0 1.0000\n Re Re1 1.0 0.3701348800000001 0.24256743999999994 0.5506390499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3aa99820-80de-48b7-b823-d4627fb51eca", "mp_id": "mp-1209821", "action_prompt": "Insert a In atom in the line between atoms at indices 8 and 13, and the inserted atom must be 2.89 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np4Ge4O8\n_chemical_formula_sum \"Np4 Ge4 O8\"\n_cell_length_a 7.38406569\n_cell_length_b 7.38406569\n_cell_length_c 7.38406569\n_cell_angle_alpha 125.96226568\n_cell_angle_beta 125.96226568\n_cell_angle_gamma 79.95016797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.875 0.625 0.25 1.0000\n Np Np2 1.0 0.375 0.625 0.75 1.0000\n Np Np3 1.0 0.375 0.625 0.25 1.0000\n Np Np4 1.0 0.375 0.12500000000000003 0.75 1.0000\n Ge Ge1 1.0 0.375 0.125 0.25 1.0000\n Ge Ge2 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ge Ge3 1.0 0.875 0.125 0.25 1.0000\n Ge Ge4 1.0 0.875 0.625 0.75 1.0000\n O O1 1.0 0.172869 0.442646 0.269778 1.0000\n O O2 1.0 0.17286900000000002 0.9030910000000001 0.7302219999999998 1.0000\n O O3 1.0 0.19264599999999998 0.42286899999999994 0.769778 1.0000\n O O4 1.0 0.577131 0.807354 0.23022199999999998 1.0000\n O O5 1.0 0.6530910000000001 0.422869 0.23022199999999998 1.0000\n O O6 1.0 0.5771310000000003 0.346909 0.769778 1.0000\n O O7 1.0 0.5573539999999999 0.8271309999999998 0.7302219999999998 1.0000\n O O8 1.0 0.09690900000000006 0.827131 0.269778 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np4Ge4O8In\n_chemical_formula_sum \"Np4 Ge4 O8 In1\"\n_cell_length_a 7.38406569\n_cell_length_b 7.38406569\n_cell_length_c 7.38406569\n_cell_angle_alpha 125.96226568\n_cell_angle_beta 125.96226568\n_cell_angle_gamma 79.95016797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.875 0.625 0.25 1.0000\n Np Np2 1.0 0.375 0.625 0.75 1.0000\n Np Np3 1.0 0.375 0.625 0.25 1.0000\n Np Np4 1.0 0.375 0.12500000000000003 0.75 1.0000\n Ge Ge1 1.0 0.375 0.125 0.25 1.0000\n Ge Ge2 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ge Ge3 1.0 0.875 0.125 0.25 1.0000\n Ge Ge4 1.0 0.875 0.625 0.75 1.0000\n O O1 1.0 0.172869 0.442646 0.269778 1.0000\n O O2 1.0 0.17286900000000002 0.9030910000000001 0.7302219999999998 1.0000\n O O3 1.0 0.19264599999999998 0.42286899999999994 0.769778 1.0000\n O O4 1.0 0.577131 0.807354 0.23022199999999998 1.0000\n O O5 1.0 0.6530910000000001 0.422869 0.23022199999999998 1.0000\n O O6 1.0 0.5771310000000003 0.346909 0.769778 1.0000\n O O7 1.0 0.5573539999999999 0.8271309999999998 0.7302219999999998 1.0000\n O O8 1.0 0.09690900000000006 0.827131 0.269778 1.0000\n In In1 1.0 0.5043638400000002 0.3641416600000001 0.679778 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ddff5de-bf5b-4a87-bcbf-1759a5c96c64", "mp_id": "mp-766138", "action_prompt": "Insert a Mt atom in the line between atoms at indices 21 and 2, and the inserted atom must be 2.77 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe4P4O20\n_chemical_formula_sum \"Li6 Fe4 P4 O20\"\n_cell_length_a 6.44122171\n_cell_length_b 6.44122171\n_cell_length_c 8.691184\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.70847916999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 5.817223621246697e-17 0.49999999999999983 0.0 1.0000\n Li Li6 1.0 5.817223621246697e-17 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.742612 0.742612 0.797493 1.0000\n Fe Fe2 1.0 0.757388 0.7573879999999997 0.297493 1.0000\n Fe Fe3 1.0 0.24261200000000002 0.24261199999999997 0.702507 1.0000\n Fe Fe4 1.0 0.257388 0.257388 0.202507 1.0000\n P P1 1.0 0.252721 0.752721 0.75 1.0000\n P P2 1.0 0.247279 0.7472789999999998 0.25 1.0000\n P P3 1.0 0.7527210000000001 0.2527209999999999 0.75 1.0000\n P P4 1.0 0.7472790000000002 0.24727899999999992 0.25 1.0000\n O O1 1.0 0.4445580000000002 0.7588629999999997 0.85727 1.0000\n O O2 1.0 0.054867 0.7527269999999999 0.851979 1.0000\n O O3 1.0 0.773925 0.7739249999999999 0.095674 1.0000\n O O4 1.0 0.4451330000000001 0.747273 0.351979 1.0000\n O O5 1.0 0.055442000000000005 0.741137 0.35727 1.0000\n O O6 1.0 0.726075 0.726075 0.595674 1.0000\n O O7 1.0 0.25886300000000007 0.9445579999999997 0.64273 1.0000\n O O8 1.0 0.247273 0.945133 0.148021 1.0000\n O O9 1.0 0.7527270000000001 0.054866999999999985 0.851979 1.0000\n O O10 1.0 0.7411370000000002 0.055441999999999984 0.35727 1.0000\n O O11 1.0 0.555442 0.24113699999999996 0.14273 1.0000\n O O12 1.0 0.554867 0.252727 0.648021 1.0000\n O O13 1.0 0.27392500000000003 0.273925 0.404326 1.0000\n O O14 1.0 0.22607500000000003 0.226075 0.904326 1.0000\n O O15 1.0 0.945133 0.24727299999999994 0.148021 1.0000\n O O16 1.0 0.944558 0.258863 0.64273 1.0000\n O O17 1.0 0.7588630000000003 0.44455799999999984 0.85727 1.0000\n O O18 1.0 0.7472730000000003 0.44513299999999983 0.351979 1.0000\n O O19 1.0 0.241137 0.555442 0.14273 1.0000\n O O20 1.0 0.252727 0.554867 0.648021 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe4P4O20Mt\n_chemical_formula_sum \"Li6 Fe4 P4 O20 Mt1\"\n_cell_length_a 6.44122171\n_cell_length_b 6.44122171\n_cell_length_c 8.691184\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.70847916999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 5.817223621246697e-17 0.49999999999999983 0.0 1.0000\n Li Li6 1.0 5.817223621246697e-17 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.742612 0.742612 0.797493 1.0000\n Fe Fe2 1.0 0.757388 0.7573879999999997 0.297493 1.0000\n Fe Fe3 1.0 0.24261200000000002 0.24261199999999997 0.702507 1.0000\n Fe Fe4 1.0 0.257388 0.257388 0.202507 1.0000\n P P1 1.0 0.252721 0.752721 0.75 1.0000\n P P2 1.0 0.247279 0.7472789999999998 0.25 1.0000\n P P3 1.0 0.7527210000000001 0.2527209999999999 0.75 1.0000\n P P4 1.0 0.7472790000000002 0.24727899999999992 0.25 1.0000\n O O1 1.0 0.4445580000000002 0.7588629999999997 0.85727 1.0000\n O O2 1.0 0.054867 0.7527269999999999 0.851979 1.0000\n O O3 1.0 0.773925 0.7739249999999999 0.095674 1.0000\n O O4 1.0 0.4451330000000001 0.747273 0.351979 1.0000\n O O5 1.0 0.055442000000000005 0.741137 0.35727 1.0000\n O O6 1.0 0.726075 0.726075 0.595674 1.0000\n O O7 1.0 0.25886300000000007 0.9445579999999997 0.64273 1.0000\n O O8 1.0 0.247273 0.945133 0.148021 1.0000\n O O9 1.0 0.7527270000000001 0.054866999999999985 0.851979 1.0000\n O O10 1.0 0.7411370000000002 0.055441999999999984 0.35727 1.0000\n O O11 1.0 0.555442 0.24113699999999996 0.14273 1.0000\n O O12 1.0 0.554867 0.252727 0.648021 1.0000\n O O13 1.0 0.27392500000000003 0.273925 0.404326 1.0000\n O O14 1.0 0.22607500000000003 0.226075 0.904326 1.0000\n O O15 1.0 0.945133 0.24727299999999994 0.148021 1.0000\n O O16 1.0 0.944558 0.258863 0.64273 1.0000\n O O17 1.0 0.7588630000000003 0.44455799999999984 0.85727 1.0000\n O O18 1.0 0.7472730000000003 0.44513299999999983 0.351979 1.0000\n O O19 1.0 0.241137 0.555442 0.14273 1.0000\n O O20 1.0 0.252727 0.554867 0.648021 1.0000\n Mt Mt1 1.0 0.3468474379999999 0.5727505979999999 0.286700726 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea77912e-c7c5-42de-bcfc-97764fc61917", "mp_id": "mp-1194470", "action_prompt": "Insert a Fr atom in the line between atoms at indices 20 and 16, and the inserted atom must be 1.01 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf6Al16Pt7\n_chemical_formula_sum \"Hf6 Al16 Pt7\"\n_cell_length_a 8.69292695\n_cell_length_b 8.69292713\n_cell_length_c 8.6929265\n_cell_angle_alpha 60.00003086\n_cell_angle_beta 60.00002578\n_cell_angle_gamma 60.00003065\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.6815809000000003 0.6815797799999997 0.31841914 1.0000\n Hf Hf2 1.0 0.3184196599999999 0.68158021 0.3184196300000002 1.0000\n Hf Hf3 1.0 0.6815808100000001 0.3184193 0.31842001 1.0000\n Hf Hf4 1.0 0.31841981 0.31841916 0.68158078 1.0000\n Hf Hf5 1.0 0.6815806300000002 0.3184187299999999 0.68157992 1.0000\n Hf Hf6 1.0 0.31841879 0.68158037 0.68158095 1.0000\n Al Al1 1.0 0.87982478 0.87982459 0.36052611 1.0000\n Al Al2 1.0 0.8798243099999999 0.36052611999999984 0.8798243300000004 1.0000\n Al Al3 1.0 0.3605261200000001 0.8798246800000001 0.87982419 1.0000\n Al Al4 1.0 0.8798247100000004 0.8798245799999999 0.87982426 1.0000\n Al Al5 1.0 0.12017560000000002 0.12017620999999999 0.63947384 1.0000\n Al Al6 1.0 0.12017558999999996 0.63947383 0.12017601 1.0000\n Al Al7 1.0 0.63947394 0.12017587 0.12017576000000005 1.0000\n Al Al8 1.0 0.12017540000000002 0.12017597000000001 0.12017549 1.0000\n Al Al9 1.0 0.66516024 0.66516038 0.00451907 1.0000\n Al Al10 1.0 0.66516003 0.004519809999999918 0.6651601000000003 1.0000\n Al Al11 1.0 0.004518880000000018 0.6651602099999996 0.6651605200000004 1.0000\n Al Al12 1.0 0.6651604200000001 0.66516044 0.66515996 1.0000\n Al Al13 1.0 0.3348396099999999 0.3348397299999999 0.9954809700000004 1.0000\n Al Al14 1.0 0.33483957000000014 0.99548133 0.33483968 1.0000\n Al Al15 1.0 0.99548028 0.33483996 0.33483994 1.0000\n Al Al16 1.0 0.33483966000000015 0.3348398999999998 0.33484011000000014 1.0000\n Pt Pt1 1.0 0.9999999299999999 6.2e-07 0.0 1.0000\n Pt Pt2 1.0 0.9999992500000001 8.199999999446923e-07 0.4999999700000002 1.0000\n Pt Pt3 1.0 0.5000001499999999 8.400000000001745e-07 0.49999982 1.0000\n Pt Pt4 1.0 4.999999998367929e-08 0.4999997199999999 0.50000022 1.0000\n Pt Pt5 1.0 0.5000002100000001 0.4999997 3.800000000000001e-07 1.0000\n Pt Pt6 1.0 0.99999969 0.49999967 3e-07 1.0000\n Pt Pt7 1.0 0.49999998999999995 4.999999999123221e-07 0.9999995300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf6Al16Pt7Fr\n_chemical_formula_sum \"Hf6 Al16 Pt7 Fr1\"\n_cell_length_a 8.69292695\n_cell_length_b 8.69292713\n_cell_length_c 8.6929265\n_cell_angle_alpha 60.00003086\n_cell_angle_beta 60.00002578\n_cell_angle_gamma 60.00003065\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.6815809000000003 0.6815797799999997 0.31841914 1.0000\n Hf Hf2 1.0 0.3184196599999999 0.68158021 0.3184196300000002 1.0000\n Hf Hf3 1.0 0.6815808100000001 0.3184193 0.31842001 1.0000\n Hf Hf4 1.0 0.31841981 0.31841916 0.68158078 1.0000\n Hf Hf5 1.0 0.6815806300000002 0.3184187299999999 0.68157992 1.0000\n Hf Hf6 1.0 0.31841879 0.68158037 0.68158095 1.0000\n Al Al1 1.0 0.87982478 0.87982459 0.36052611 1.0000\n Al Al2 1.0 0.8798243099999999 0.36052611999999984 0.8798243300000004 1.0000\n Al Al3 1.0 0.3605261200000001 0.8798246800000001 0.87982419 1.0000\n Al Al4 1.0 0.8798247100000004 0.8798245799999999 0.87982426 1.0000\n Al Al5 1.0 0.12017560000000002 0.12017620999999999 0.63947384 1.0000\n Al Al6 1.0 0.12017558999999996 0.63947383 0.12017601 1.0000\n Al Al7 1.0 0.63947394 0.12017587 0.12017576000000005 1.0000\n Al Al8 1.0 0.12017540000000002 0.12017597000000001 0.12017549 1.0000\n Al Al9 1.0 0.66516024 0.66516038 0.00451907 1.0000\n Al Al10 1.0 0.66516003 0.004519809999999918 0.6651601000000003 1.0000\n Al Al11 1.0 0.004518880000000018 0.6651602099999996 0.6651605200000004 1.0000\n Al Al12 1.0 0.6651604200000001 0.66516044 0.66515996 1.0000\n Al Al13 1.0 0.3348396099999999 0.3348397299999999 0.9954809700000004 1.0000\n Al Al14 1.0 0.33483957000000014 0.99548133 0.33483968 1.0000\n Al Al15 1.0 0.99548028 0.33483996 0.33483994 1.0000\n Al Al16 1.0 0.33483966000000015 0.3348398999999998 0.33484011000000014 1.0000\n Pt Pt1 1.0 0.9999999299999999 6.2e-07 0.0 1.0000\n Pt Pt2 1.0 0.9999992500000001 8.199999999446923e-07 0.4999999700000002 1.0000\n Pt Pt3 1.0 0.5000001499999999 8.400000000001745e-07 0.49999982 1.0000\n Pt Pt4 1.0 4.999999998367929e-08 0.4999997199999999 0.50000022 1.0000\n Pt Pt5 1.0 0.5000002100000001 0.4999997 3.800000000000001e-07 1.0000\n Pt Pt6 1.0 0.99999969 0.49999967 3e-07 1.0000\n Pt Pt7 1.0 0.49999998999999995 4.999999999123221e-07 0.9999995300000002 1.0000\n Fr Fr1 1.0 0.8537727998 0.38207575574999997 0.3820757829400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "776b9bd0-117b-48ce-89f8-e966bbefb0dd", "mp_id": "mp-2526683", "action_prompt": "Insert a Sr atom in the line between atoms at indices 16 and 24, and the inserted atom must be 1.51 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural W7O21\n_chemical_formula_sum \"W7 O21\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n", "output": "data_image0\n_chemical_formula_structural W7O21Sr\n_chemical_formula_sum \"W7 O21 Sr1\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n Sr Sr1 1.0 0.71708490784 0.4750551084 0.19117813975999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1606ca0d-12ab-43c5-aecd-2dcd363671cf", "mp_id": "mp-1176443", "action_prompt": "Insert a Tb atom in the line between atoms at indices 10 and 3, and the inserted atom must be 1.07 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Fe4B4O16\n_chemical_formula_sum \"Mn4 Fe4 B4 O16\"\n_cell_length_a 3.206634\n_cell_length_b 9.582481\n_cell_length_c 9.674115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.179924 0.100011 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.6799239999999998 0.399989 1.0000\n Mn Mn3 1.0 0.25 0.320076 0.600011 1.0000\n Mn Mn4 1.0 0.7499999999999999 0.820076 0.899989 1.0000\n Fe Fe1 1.0 0.25 0.562922 0.116666 1.0000\n Fe Fe2 1.0 0.7499999999999999 0.06292199999999999 0.383334 1.0000\n Fe Fe3 1.0 0.25 0.9370779999999999 0.616666 1.0000\n Fe Fe4 1.0 0.7499999999999999 0.437078 0.883334 1.0000\n B B1 1.0 0.25 0.8671449999999999 0.17155199999999998 1.0000\n B B2 1.0 0.7499999999999999 0.36714499999999994 0.32844799999999996 1.0000\n B B3 1.0 0.25 0.632855 0.671552 1.0000\n B B4 1.0 0.7499999999999999 0.132855 0.828448 1.0000\n O O1 1.0 0.25 0.387323 0.002089 1.0000\n O O2 1.0 0.25 0.873789 0.031663 1.0000\n O O3 1.0 0.25 0.9921129999999999 0.24939299999999998 1.0000\n O O4 1.0 0.25 0.738696 0.240113 1.0000\n O O5 1.0 0.7499999999999999 0.238696 0.259887 1.0000\n O O6 1.0 0.7499999999999999 0.492113 0.250607 1.0000\n O O7 1.0 0.7499999999999999 0.3737889999999999 0.46833699999999995 1.0000\n O O8 1.0 0.7499999999999999 0.8873229999999999 0.497911 1.0000\n O O9 1.0 0.25 0.112677 0.502089 1.0000\n O O10 1.0 0.25 0.626211 0.531663 1.0000\n O O11 1.0 0.25 0.5078869999999999 0.749393 1.0000\n O O12 1.0 0.25 0.761304 0.740113 1.0000\n O O13 1.0 0.7499999999999999 0.261304 0.759887 1.0000\n O O14 1.0 0.7499999999999999 0.007887 0.750607 1.0000\n O O15 1.0 0.7499999999999999 0.126211 0.9683369999999999 1.0000\n O O16 1.0 0.7499999999999999 0.612677 0.997911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Fe4B4O16Tb\n_chemical_formula_sum \"Mn4 Fe4 B4 O16 Tb1\"\n_cell_length_a 3.206634\n_cell_length_b 9.582481\n_cell_length_c 9.674115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.179924 0.100011 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.6799239999999998 0.399989 1.0000\n Mn Mn3 1.0 0.25 0.320076 0.600011 1.0000\n Mn Mn4 1.0 0.7499999999999999 0.820076 0.899989 1.0000\n Fe Fe1 1.0 0.25 0.562922 0.116666 1.0000\n Fe Fe2 1.0 0.7499999999999999 0.06292199999999999 0.383334 1.0000\n Fe Fe3 1.0 0.25 0.9370779999999999 0.616666 1.0000\n Fe Fe4 1.0 0.7499999999999999 0.437078 0.883334 1.0000\n B B1 1.0 0.25 0.8671449999999999 0.17155199999999998 1.0000\n B B2 1.0 0.7499999999999999 0.36714499999999994 0.32844799999999996 1.0000\n B B3 1.0 0.25 0.632855 0.671552 1.0000\n B B4 1.0 0.7499999999999999 0.132855 0.828448 1.0000\n O O1 1.0 0.25 0.387323 0.002089 1.0000\n O O2 1.0 0.25 0.873789 0.031663 1.0000\n O O3 1.0 0.25 0.9921129999999999 0.24939299999999998 1.0000\n O O4 1.0 0.25 0.738696 0.240113 1.0000\n O O5 1.0 0.7499999999999999 0.238696 0.259887 1.0000\n O O6 1.0 0.7499999999999999 0.492113 0.250607 1.0000\n O O7 1.0 0.7499999999999999 0.3737889999999999 0.46833699999999995 1.0000\n O O8 1.0 0.7499999999999999 0.8873229999999999 0.497911 1.0000\n O O9 1.0 0.25 0.112677 0.502089 1.0000\n O O10 1.0 0.25 0.626211 0.531663 1.0000\n O O11 1.0 0.25 0.5078869999999999 0.749393 1.0000\n O O12 1.0 0.25 0.761304 0.740113 1.0000\n O O13 1.0 0.7499999999999999 0.261304 0.759887 1.0000\n O O14 1.0 0.7499999999999999 0.007887 0.750607 1.0000\n O O15 1.0 0.7499999999999999 0.126211 0.9683369999999999 1.0000\n O O16 1.0 0.7499999999999999 0.612677 0.997911 1.0000\n Tb Tb1 1.0 0.41400000000000003 0.694263488 0.746479336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c2fe2c7-db88-4fff-90c6-6239a646d8f4", "mp_id": "mp-504554", "action_prompt": "Insert a Kr atom in the line between atoms at indices 21 and 5, and the inserted atom must be 3.15 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba5Ta4O15\n_chemical_formula_sum \"Ba5 Ta4 O15\"\n_cell_length_a 5.81978595\n_cell_length_b 5.81978595\n_cell_length_c 11.884633370000001\n_cell_angle_alpha 90.00003437\n_cell_angle_beta 89.999961\n_cell_angle_gamma 119.99998843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.33333316 0.66666668 0.7890466399999999 1.0000\n Ba Ba2 1.0 4.9999999999999985e-08 4.999999999999999e-08 5e-08 1.0000\n Ba Ba3 1.0 0.66666614 0.33333346 0.56885379 1.0000\n Ba Ba4 1.0 0.33333383 0.66666655 0.43114609 1.0000\n Ba Ba5 1.0 0.66666698 0.33333344 0.21095338 1.0000\n Ta Ta1 1.0 0.66666675 0.33333319 0.89621845 1.0000\n Ta Ta2 1.0 0.33333335 0.66666691 0.10378159 1.0000\n Ta Ta3 1.0 0.99999986 0.9999998699999999 0.68623514 1.0000\n Ta Ta4 1.0 2.8000000000000007e-07 8.000000000000003e-08 0.3137648 1.0000\n O O1 1.0 0.3259719 0.16298607 0.38612690999999993 1.0000\n O O2 1.0 0.83074769 0.66149511 0.8091952099999999 1.0000\n O O3 1.0 0.83701433 0.16298609 0.38612690999999993 1.0000\n O O4 1.0 0.83074778 0.16925202 0.8091952499999999 1.0000\n O O5 1.0 0.16298618 0.32597163 0.6138729699999999 1.0000\n O O6 1.0 0.50000015 0.5000001 6.000000000000001e-08 1.0000\n O O7 1.0 0.9999999600000001 0.49999989999999994 5e-08 1.0000\n O O8 1.0 0.83701365 0.6740282599999999 0.38612691999999993 1.0000\n O O9 1.0 0.49999997 0.9999999600000001 6.000000000000001e-08 1.0000\n O O10 1.0 0.6614951499999999 0.8307477199999999 0.19080488 1.0000\n O O11 1.0 0.33850504 0.16925259 0.8091952899999999 1.0000\n O O12 1.0 0.1692520299999999 0.8307477199999999 0.19080481 1.0000\n O O13 1.0 0.16925261 0.3385049 0.19080481 1.0000\n O O14 1.0 0.16298596 0.83701408 0.61387298 1.0000\n O O15 1.0 0.67402821 0.83701359 0.6138729899999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba5Ta4O15Kr\n_chemical_formula_sum \"Ba5 Ta4 O15 Kr1\"\n_cell_length_a 5.81978595\n_cell_length_b 5.81978595\n_cell_length_c 11.884633370000001\n_cell_angle_alpha 90.00003437\n_cell_angle_beta 89.999961\n_cell_angle_gamma 119.99998843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.33333316 0.66666668 0.7890466399999999 1.0000\n Ba Ba2 1.0 4.9999999999999985e-08 4.999999999999999e-08 5e-08 1.0000\n Ba Ba3 1.0 0.66666614 0.33333346 0.56885379 1.0000\n Ba Ba4 1.0 0.33333383 0.66666655 0.43114609 1.0000\n Ba Ba5 1.0 0.66666698 0.33333344 0.21095338 1.0000\n Ta Ta1 1.0 0.66666675 0.33333319 0.89621845 1.0000\n Ta Ta2 1.0 0.33333335 0.66666691 0.10378159 1.0000\n Ta Ta3 1.0 0.99999986 0.9999998699999999 0.68623514 1.0000\n Ta Ta4 1.0 2.8000000000000007e-07 8.000000000000003e-08 0.3137648 1.0000\n O O1 1.0 0.3259719 0.16298607 0.38612690999999993 1.0000\n O O2 1.0 0.83074769 0.66149511 0.8091952099999999 1.0000\n O O3 1.0 0.83701433 0.16298609 0.38612690999999993 1.0000\n O O4 1.0 0.83074778 0.16925202 0.8091952499999999 1.0000\n O O5 1.0 0.16298618 0.32597163 0.6138729699999999 1.0000\n O O6 1.0 0.50000015 0.5000001 6.000000000000001e-08 1.0000\n O O7 1.0 0.9999999600000001 0.49999989999999994 5e-08 1.0000\n O O8 1.0 0.83701365 0.6740282599999999 0.38612691999999993 1.0000\n O O9 1.0 0.49999997 0.9999999600000001 6.000000000000001e-08 1.0000\n O O10 1.0 0.6614951499999999 0.8307477199999999 0.19080488 1.0000\n O O11 1.0 0.33850504 0.16925259 0.8091952899999999 1.0000\n O O12 1.0 0.1692520299999999 0.8307477199999999 0.19080481 1.0000\n O O13 1.0 0.16925261 0.3385049 0.19080481 1.0000\n O O14 1.0 0.16298596 0.83701408 0.61387298 1.0000\n O O15 1.0 0.67402821 0.83701359 0.6138729899999998 1.0000\n Kr Kr1 1.0 0.34583462969999995 0.33666894295000005 0.44122665219999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f63a3d6d-433d-409e-96ae-3351700d8261", "mp_id": "mp-1204107", "action_prompt": "Insert a Ag atom in the line between atoms at indices 14 and 34, and the inserted atom must be 2.81 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Fe4Si10O36\n_chemical_formula_sum \"Al8 Fe4 Si10 O36\"\n_cell_length_a 10.03890181\n_cell_length_b 10.03890181\n_cell_length_c 9.408538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.72560159\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.257206 0.356023 0.4999999999999999 1.0000\n Al Al2 1.0 0.742794 0.643977 0.4999999999999999 1.0000\n Al Al3 1.0 0.356023 0.257206 0.0 1.0000\n Al Al4 1.0 0.6439770000000001 0.742794 0.0 1.0000\n Al Al5 1.0 0.49999999999999994 0.0 0.249591 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.250409 1.0000\n Al Al7 1.0 0.49999999999999994 0.0 0.750409 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.7495909999999998 1.0000\n Fe Fe1 1.0 0.337156 0.662844 0.25 1.0000\n Fe Fe2 1.0 0.662844 0.337156 0.25 1.0000\n Fe Fe3 1.0 0.662844 0.337156 0.75 1.0000\n Fe Fe4 1.0 0.337156 0.662844 0.75 1.0000\n Si Si1 1.0 0.631888 0.901245 0.4999999999999999 1.0000\n Si Si2 1.0 0.368112 0.098755 0.4999999999999999 1.0000\n Si Si3 1.0 0.901245 0.631888 0.0 1.0000\n Si Si4 1.0 0.09875499999999997 0.368112 0.0 1.0000\n Si Si5 1.0 0.730103 0.110241 0.0 1.0000\n Si Si6 1.0 0.26989700000000005 0.889759 0.0 1.0000\n Si Si7 1.0 0.11024099999999999 0.730103 0.4999999999999999 1.0000\n Si Si8 1.0 0.889759 0.269897 0.4999999999999999 1.0000\n Si Si9 1.0 0.49999999999999994 0.4999999999999999 0.25 1.0000\n Si Si10 1.0 0.49999999999999994 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.650634 0.139355 0.141699 1.0000\n O O2 1.0 0.349366 0.860645 0.141699 1.0000\n O O3 1.0 0.139355 0.650634 0.35830099999999987 1.0000\n O O4 1.0 0.860645 0.349366 0.35830099999999987 1.0000\n O O5 1.0 0.349366 0.860645 0.8583009999999999 1.0000\n O O6 1.0 0.650634 0.139355 0.8583009999999999 1.0000\n O O7 1.0 0.860645 0.349366 0.641699 1.0000\n O O8 1.0 0.139355 0.650634 0.641699 1.0000\n O O9 1.0 0.522028 0.868774 0.3577639999999999 1.0000\n O O10 1.0 0.47797200000000006 0.131226 0.3577639999999999 1.0000\n O O11 1.0 0.868774 0.522028 0.14223599999999997 1.0000\n O O12 1.0 0.131226 0.477972 0.14223599999999997 1.0000\n O O13 1.0 0.47797200000000006 0.131226 0.6422359999999999 1.0000\n O O14 1.0 0.522028 0.868774 0.6422359999999999 1.0000\n O O15 1.0 0.131226 0.477972 0.857764 1.0000\n O O16 1.0 0.868774 0.522028 0.857764 1.0000\n O O17 1.0 0.35344900000000007 0.474666 0.348381 1.0000\n O O18 1.0 0.646551 0.525334 0.348381 1.0000\n O O19 1.0 0.474666 0.353449 0.151619 1.0000\n O O20 1.0 0.525334 0.646551 0.151619 1.0000\n O O21 1.0 0.646551 0.525334 0.651619 1.0000\n O O22 1.0 0.35344900000000007 0.474666 0.651619 1.0000\n O O23 1.0 0.525334 0.646551 0.848381 1.0000\n O O24 1.0 0.474666 0.353449 0.848381 1.0000\n O O25 1.0 0.708177 0.795693 0.4999999999999999 1.0000\n O O26 1.0 0.291823 0.204307 0.4999999999999999 1.0000\n O O27 1.0 0.7956930000000002 0.708177 0.0 1.0000\n O O28 1.0 0.204307 0.291823 0.0 1.0000\n O O29 1.0 0.761887 0.085925 0.4999999999999999 1.0000\n O O30 1.0 0.23811300000000002 0.914075 0.4999999999999999 1.0000\n O O31 1.0 0.08592500000000002 0.761887 0.0 1.0000\n O O32 1.0 0.9140750000000001 0.238113 0.0 1.0000\n O O33 1.0 0.6916980000000001 0.9342590000000001 0.0 1.0000\n O O34 1.0 0.308302 0.065741 0.0 1.0000\n O O35 1.0 0.9342590000000001 0.691698 0.4999999999999999 1.0000\n O O36 1.0 0.06574100000000004 0.308302 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Fe4Si10O36Ag\n_chemical_formula_sum \"Al8 Fe4 Si10 O36 Ag1\"\n_cell_length_a 10.03890181\n_cell_length_b 10.03890181\n_cell_length_c 9.408538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.72560159\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.257206 0.356023 0.4999999999999999 1.0000\n Al Al2 1.0 0.742794 0.643977 0.4999999999999999 1.0000\n Al Al3 1.0 0.356023 0.257206 0.0 1.0000\n Al Al4 1.0 0.6439770000000001 0.742794 0.0 1.0000\n Al Al5 1.0 0.49999999999999994 0.0 0.249591 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.250409 1.0000\n Al Al7 1.0 0.49999999999999994 0.0 0.750409 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.7495909999999998 1.0000\n Fe Fe1 1.0 0.337156 0.662844 0.25 1.0000\n Fe Fe2 1.0 0.662844 0.337156 0.25 1.0000\n Fe Fe3 1.0 0.662844 0.337156 0.75 1.0000\n Fe Fe4 1.0 0.337156 0.662844 0.75 1.0000\n Si Si1 1.0 0.631888 0.901245 0.4999999999999999 1.0000\n Si Si2 1.0 0.368112 0.098755 0.4999999999999999 1.0000\n Si Si3 1.0 0.901245 0.631888 0.0 1.0000\n Si Si4 1.0 0.09875499999999997 0.368112 0.0 1.0000\n Si Si5 1.0 0.730103 0.110241 0.0 1.0000\n Si Si6 1.0 0.26989700000000005 0.889759 0.0 1.0000\n Si Si7 1.0 0.11024099999999999 0.730103 0.4999999999999999 1.0000\n Si Si8 1.0 0.889759 0.269897 0.4999999999999999 1.0000\n Si Si9 1.0 0.49999999999999994 0.4999999999999999 0.25 1.0000\n Si Si10 1.0 0.49999999999999994 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.650634 0.139355 0.141699 1.0000\n O O2 1.0 0.349366 0.860645 0.141699 1.0000\n O O3 1.0 0.139355 0.650634 0.35830099999999987 1.0000\n O O4 1.0 0.860645 0.349366 0.35830099999999987 1.0000\n O O5 1.0 0.349366 0.860645 0.8583009999999999 1.0000\n O O6 1.0 0.650634 0.139355 0.8583009999999999 1.0000\n O O7 1.0 0.860645 0.349366 0.641699 1.0000\n O O8 1.0 0.139355 0.650634 0.641699 1.0000\n O O9 1.0 0.522028 0.868774 0.3577639999999999 1.0000\n O O10 1.0 0.47797200000000006 0.131226 0.3577639999999999 1.0000\n O O11 1.0 0.868774 0.522028 0.14223599999999997 1.0000\n O O12 1.0 0.131226 0.477972 0.14223599999999997 1.0000\n O O13 1.0 0.47797200000000006 0.131226 0.6422359999999999 1.0000\n O O14 1.0 0.522028 0.868774 0.6422359999999999 1.0000\n O O15 1.0 0.131226 0.477972 0.857764 1.0000\n O O16 1.0 0.868774 0.522028 0.857764 1.0000\n O O17 1.0 0.35344900000000007 0.474666 0.348381 1.0000\n O O18 1.0 0.646551 0.525334 0.348381 1.0000\n O O19 1.0 0.474666 0.353449 0.151619 1.0000\n O O20 1.0 0.525334 0.646551 0.151619 1.0000\n O O21 1.0 0.646551 0.525334 0.651619 1.0000\n O O22 1.0 0.35344900000000007 0.474666 0.651619 1.0000\n O O23 1.0 0.525334 0.646551 0.848381 1.0000\n O O24 1.0 0.474666 0.353449 0.848381 1.0000\n O O25 1.0 0.708177 0.795693 0.4999999999999999 1.0000\n O O26 1.0 0.291823 0.204307 0.4999999999999999 1.0000\n O O27 1.0 0.7956930000000002 0.708177 0.0 1.0000\n O O28 1.0 0.204307 0.291823 0.0 1.0000\n O O29 1.0 0.761887 0.085925 0.4999999999999999 1.0000\n O O30 1.0 0.23811300000000002 0.914075 0.4999999999999999 1.0000\n O O31 1.0 0.08592500000000002 0.761887 0.0 1.0000\n O O32 1.0 0.9140750000000001 0.238113 0.0 1.0000\n O O33 1.0 0.6916980000000001 0.9342590000000001 0.0 1.0000\n O O34 1.0 0.308302 0.065741 0.0 1.0000\n O O35 1.0 0.9342590000000001 0.691698 0.4999999999999999 1.0000\n O O36 1.0 0.06574100000000004 0.308302 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.745057263 0.44714372199999997 0.23698508399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e6bbc81-94df-476b-8f0c-746fdb3932ec", "mp_id": "mp-1019708", "action_prompt": "Insert a Ag atom in the line between atoms at indices 5 and 33, and the inserted atom must be 0.90 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Ba4Li4P8O28\n_chemical_formula_sum \"Cs4 Ba4 Li4 P8 O28\"\n_cell_length_a 10.984387\n_cell_length_b 7.180708\n_cell_length_c 10.881365589999998\n_cell_angle_alpha 74.43818744\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.327701 0.24878199999999998 0.49578599999999995 1.0000\n Cs Cs2 1.0 0.827701 0.751218 0.004214 1.0000\n Cs Cs3 1.0 0.672299 0.751218 0.504214 1.0000\n Cs Cs4 1.0 0.172299 0.24878199999999998 0.9957859999999998 1.0000\n Ba Ba1 1.0 0.942555 0.19401999999999997 0.622559 1.0000\n Ba Ba2 1.0 0.44255500000000003 0.8059800000000001 0.877441 1.0000\n Ba Ba3 1.0 0.057445 0.8059799999999999 0.37744099999999997 1.0000\n Ba Ba4 1.0 0.557445 0.19402 0.12255899999999999 1.0000\n Li Li1 1.0 0.758956 0.3343940000000001 0.8593379999999999 1.0000\n Li Li2 1.0 0.258956 0.665606 0.640662 1.0000\n Li Li3 1.0 0.241044 0.665606 0.140662 1.0000\n Li Li4 1.0 0.7410440000000001 0.33439399999999997 0.359338 1.0000\n P P1 1.0 0.984998 0.622687 0.697008 1.0000\n P P2 1.0 0.4849980000000001 0.37731299999999995 0.802992 1.0000\n P P3 1.0 0.015002000000000001 0.377313 0.302992 1.0000\n P P4 1.0 0.515002 0.622687 0.197008 1.0000\n P P5 1.0 0.635831 0.16119500000000003 0.663678 1.0000\n P P6 1.0 0.135831 0.838805 0.836322 1.0000\n P P7 1.0 0.364169 0.838805 0.336322 1.0000\n P P8 1.0 0.864169 0.161195 0.163678 1.0000\n O O1 1.0 0.545783 0.343779 0.672815 1.0000\n O O2 1.0 0.045783000000000004 0.6562210000000003 0.827185 1.0000\n O O3 1.0 0.45421700000000004 0.656221 0.327185 1.0000\n O O4 1.0 0.9542170000000002 0.343779 0.172815 1.0000\n O O5 1.0 0.085996 0.5352139999999999 0.630309 1.0000\n O O6 1.0 0.585996 0.464786 0.869691 1.0000\n O O7 1.0 0.914004 0.46478600000000003 0.369691 1.0000\n O O8 1.0 0.41400400000000004 0.535214 0.130309 1.0000\n O O9 1.0 0.941967 0.818158 0.611345 1.0000\n O O10 1.0 0.441967 0.18184200000000003 0.8886549999999999 1.0000\n O O11 1.0 0.058033 0.18184200000000003 0.388655 1.0000\n O O12 1.0 0.558033 0.818158 0.111345 1.0000\n O O13 1.0 0.721323 0.12015600000000001 0.779697 1.0000\n O O14 1.0 0.22132300000000002 0.8798440000000001 0.720303 1.0000\n O O15 1.0 0.278677 0.879844 0.220303 1.0000\n O O16 1.0 0.778677 0.120156 0.279697 1.0000\n O O17 1.0 0.881434 0.47981900000000005 0.744429 1.0000\n O O18 1.0 0.38143400000000005 0.520181 0.755571 1.0000\n O O19 1.0 0.11856600000000002 0.520181 0.255571 1.0000\n O O20 1.0 0.6185660000000001 0.47981899999999994 0.244429 1.0000\n O O21 1.0 0.705985 0.24208900000000003 0.539132 1.0000\n O O22 1.0 0.205985 0.7579109999999999 0.960868 1.0000\n O O23 1.0 0.294015 0.757911 0.460868 1.0000\n O O24 1.0 0.794015 0.242089 0.039132 1.0000\n O O25 1.0 0.5505790000000002 0.9949619999999999 0.661241 1.0000\n O O26 1.0 0.050579 0.005038000000000067 0.8387589999999999 1.0000\n O O27 1.0 0.449421 0.005038000000000005 0.338759 1.0000\n O O28 1.0 0.9494210000000001 0.994962 0.161241 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Ba4Li4P8O28Ag\n_chemical_formula_sum \"Cs4 Ba4 Li4 P8 O28 Ag1\"\n_cell_length_a 10.984387\n_cell_length_b 7.180708\n_cell_length_c 10.881365589999998\n_cell_angle_alpha 74.43818744\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.327701 0.24878199999999998 0.49578599999999995 1.0000\n Cs Cs2 1.0 0.827701 0.751218 0.004214 1.0000\n Cs Cs3 1.0 0.672299 0.751218 0.504214 1.0000\n Cs Cs4 1.0 0.172299 0.24878199999999998 0.9957859999999998 1.0000\n Ba Ba1 1.0 0.942555 0.19401999999999997 0.622559 1.0000\n Ba Ba2 1.0 0.44255500000000003 0.8059800000000001 0.877441 1.0000\n Ba Ba3 1.0 0.057445 0.8059799999999999 0.37744099999999997 1.0000\n Ba Ba4 1.0 0.557445 0.19402 0.12255899999999999 1.0000\n Li Li1 1.0 0.758956 0.3343940000000001 0.8593379999999999 1.0000\n Li Li2 1.0 0.258956 0.665606 0.640662 1.0000\n Li Li3 1.0 0.241044 0.665606 0.140662 1.0000\n Li Li4 1.0 0.7410440000000001 0.33439399999999997 0.359338 1.0000\n P P1 1.0 0.984998 0.622687 0.697008 1.0000\n P P2 1.0 0.4849980000000001 0.37731299999999995 0.802992 1.0000\n P P3 1.0 0.015002000000000001 0.377313 0.302992 1.0000\n P P4 1.0 0.515002 0.622687 0.197008 1.0000\n P P5 1.0 0.635831 0.16119500000000003 0.663678 1.0000\n P P6 1.0 0.135831 0.838805 0.836322 1.0000\n P P7 1.0 0.364169 0.838805 0.336322 1.0000\n P P8 1.0 0.864169 0.161195 0.163678 1.0000\n O O1 1.0 0.545783 0.343779 0.672815 1.0000\n O O2 1.0 0.045783000000000004 0.6562210000000003 0.827185 1.0000\n O O3 1.0 0.45421700000000004 0.656221 0.327185 1.0000\n O O4 1.0 0.9542170000000002 0.343779 0.172815 1.0000\n O O5 1.0 0.085996 0.5352139999999999 0.630309 1.0000\n O O6 1.0 0.585996 0.464786 0.869691 1.0000\n O O7 1.0 0.914004 0.46478600000000003 0.369691 1.0000\n O O8 1.0 0.41400400000000004 0.535214 0.130309 1.0000\n O O9 1.0 0.941967 0.818158 0.611345 1.0000\n O O10 1.0 0.441967 0.18184200000000003 0.8886549999999999 1.0000\n O O11 1.0 0.058033 0.18184200000000003 0.388655 1.0000\n O O12 1.0 0.558033 0.818158 0.111345 1.0000\n O O13 1.0 0.721323 0.12015600000000001 0.779697 1.0000\n O O14 1.0 0.22132300000000002 0.8798440000000001 0.720303 1.0000\n O O15 1.0 0.278677 0.879844 0.220303 1.0000\n O O16 1.0 0.778677 0.120156 0.279697 1.0000\n O O17 1.0 0.881434 0.47981900000000005 0.744429 1.0000\n O O18 1.0 0.38143400000000005 0.520181 0.755571 1.0000\n O O19 1.0 0.11856600000000002 0.520181 0.255571 1.0000\n O O20 1.0 0.6185660000000001 0.47981899999999994 0.244429 1.0000\n O O21 1.0 0.705985 0.24208900000000003 0.539132 1.0000\n O O22 1.0 0.205985 0.7579109999999999 0.960868 1.0000\n O O23 1.0 0.294015 0.757911 0.460868 1.0000\n O O24 1.0 0.794015 0.242089 0.039132 1.0000\n O O25 1.0 0.5505790000000002 0.9949619999999999 0.661241 1.0000\n O O26 1.0 0.050579 0.005038000000000067 0.8387589999999999 1.0000\n O O27 1.0 0.449421 0.005038000000000005 0.338759 1.0000\n O O28 1.0 0.9494210000000001 0.994962 0.161241 1.0000\n Ag Ag1 1.0 0.37507924000000004 0.8285085200000001 0.8295139100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5ffed5d-dbe1-400c-9784-0c023607ee33", "mp_id": "mp-1033689", "action_prompt": "Insert a Er atom in the line between atoms at indices 4 and 11, and the inserted atom must be 0.49 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbMg6BO7\n_chemical_formula_sum \"Rb1 Mg6 B1 O7\"\n_cell_length_a 4.038395\n_cell_length_b 4.038395\n_cell_length_c 12.807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.041314 1.0000\n Mg Mg1 1.0 0.0 0.0 0.54124 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.496014 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.3318010000000001 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.751908 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.3318010000000001 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.751908 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.8828190000000002 1.0000\n O O1 1.0 0.0 0.0 0.6995590000000002 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.331265 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.770248 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9039390000000002 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.506122 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.9039390000000002 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.506122 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbMg6BO7Er\n_chemical_formula_sum \"Rb1 Mg6 B1 O7 Er1\"\n_cell_length_a 4.038395\n_cell_length_b 4.038395\n_cell_length_c 12.807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.041314 1.0000\n Mg Mg1 1.0 0.0 0.0 0.54124 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.496014 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.3318010000000001 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.751908 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.3318010000000001 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.751908 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.8828190000000002 1.0000\n O O1 1.0 0.0 0.0 0.6995590000000002 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.331265 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.770248 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9039390000000002 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.506122 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.9039390000000002 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.506122 1.0000\n Er Er1 1.0 0.0 0.4999999999999999 0.7899157500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32027dfe-6080-4805-abcb-01a1d9822a83", "mp_id": "mp-1224552", "action_prompt": "Insert a Ra atom in the line between atoms at indices 5 and 0, and the inserted atom must be 4.35 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4NiSn8\n_chemical_formula_sum \"Ho4 Ni1 Sn8\"\n_cell_length_a 4.390995\n_cell_length_b 4.397435\n_cell_length_c 16.888049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.0 0.096523 1.0000\n Ho Ho2 1.0 0.25 0.49999999999999994 0.603335 1.0000\n Ho Ho3 1.0 0.75 0.49999999999999994 0.398285 1.0000\n Ho Ho4 1.0 0.75 0.0 0.9000310000000004 1.0000\n Ni Ni1 1.0 0.25 0.0 0.310417 1.0000\n Sn Sn1 1.0 0.25 0.0 0.45682500000000015 1.0000\n Sn Sn2 1.0 0.25 0.49999999999999994 0.934811 1.0000\n Sn Sn3 1.0 0.75 0.49999999999999994 0.05798800000000002 1.0000\n Sn Sn4 1.0 0.75 0.0 0.574654 1.0000\n Sn Sn5 1.0 0.25 0.49999999999999994 0.235838 1.0000\n Sn Sn6 1.0 0.25 0.0 0.7469770000000002 1.0000\n Sn Sn7 1.0 0.75 0.0 0.236214 1.0000\n Sn Sn8 1.0 0.75 0.49999999999999994 0.755101 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4NiSn8Ra\n_chemical_formula_sum \"Ho4 Ni1 Sn8 Ra1\"\n_cell_length_a 4.390995\n_cell_length_b 4.397435\n_cell_length_c 16.888049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.0 0.096523 1.0000\n Ho Ho2 1.0 0.25 0.49999999999999994 0.603335 1.0000\n Ho Ho3 1.0 0.75 0.49999999999999994 0.398285 1.0000\n Ho Ho4 1.0 0.75 0.0 0.9000310000000004 1.0000\n Ni Ni1 1.0 0.25 0.0 0.310417 1.0000\n Sn Sn1 1.0 0.25 0.0 0.45682500000000015 1.0000\n Sn Sn2 1.0 0.25 0.49999999999999994 0.934811 1.0000\n Sn Sn3 1.0 0.75 0.49999999999999994 0.05798800000000002 1.0000\n Sn Sn4 1.0 0.75 0.0 0.574654 1.0000\n Sn Sn5 1.0 0.25 0.49999999999999994 0.235838 1.0000\n Sn Sn6 1.0 0.25 0.0 0.7469770000000002 1.0000\n Sn Sn7 1.0 0.75 0.0 0.236214 1.0000\n Sn Sn8 1.0 0.75 0.49999999999999994 0.755101 1.0000\n Ra Ra1 1.0 0.25 0.0 0.19920907000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e7e06c5-aa7e-42fe-8e62-4674053da851", "mp_id": "mp-34195", "action_prompt": "Insert a Ba atom in the line between atoms at indices 9 and 4, and the inserted atom must be 1.73 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2C2O6\n_chemical_formula_sum \"Ba2 C2 O6\"\n_cell_length_a 5.434419\n_cell_length_b 4.657328\n_cell_length_c 6.15233539\n_cell_angle_alpha 76.3642405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.8771720000000001 0.76642 1.0000\n Ba Ba2 1.0 0.25 0.122828 0.23358 1.0000\n C C1 1.0 0.25 0.49682099999999996 0.744097 1.0000\n C C2 1.0 0.7500000000000001 0.503179 0.255903 1.0000\n O O1 1.0 0.25 0.7798670000000001 0.653776 1.0000\n O O2 1.0 0.45777700000000004 0.359195 0.7959049999999999 1.0000\n O O3 1.0 0.042223 0.359195 0.7959049999999999 1.0000\n O O4 1.0 0.957777 0.640805 0.20409499999999997 1.0000\n O O5 1.0 0.542223 0.640805 0.20409499999999997 1.0000\n O O6 1.0 0.7500000000000001 0.220133 0.346224 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2C2O6Ba\n_chemical_formula_sum \"Ba3 C2 O6\"\n_cell_length_a 5.434419\n_cell_length_b 4.657328\n_cell_length_c 6.15233539\n_cell_angle_alpha 76.3642405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.8771720000000001 0.76642 1.0000\n Ba Ba2 1.0 0.25 0.122828 0.23358 1.0000\n C C1 1.0 0.25 0.49682099999999996 0.744097 1.0000\n C C2 1.0 0.7500000000000001 0.503179 0.255903 1.0000\n O O1 1.0 0.25 0.7798670000000001 0.653776 1.0000\n O O2 1.0 0.45777700000000004 0.359195 0.7959049999999999 1.0000\n O O3 1.0 0.042223 0.359195 0.7959049999999999 1.0000\n O O4 1.0 0.957777 0.640805 0.20409499999999997 1.0000\n O O5 1.0 0.542223 0.640805 0.20409499999999997 1.0000\n O O6 1.0 0.7500000000000001 0.220133 0.346224 1.0000\n Ba Ba3 1.0 0.5575 0.43563059000000004 0.46463151999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5d51b49-4dbe-4778-ba84-c7718236a1b8", "mp_id": "mp-761916", "action_prompt": "Insert a Y atom in the line between atoms at indices 21 and 3, and the inserted atom must be 9.36 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H16Au4Br16O8\n_chemical_formula_sum \"Na4 H16 Au4 Br16 O8\"\n_cell_length_a 7.60692\n_cell_length_b 9.490718\n_cell_length_c 13.416992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.042461 0.014978 1.0000\n Na Na2 1.0 0.24999999999999992 0.542461 0.48502200000000006 1.0000\n Na Na3 1.0 0.75 0.457539 0.514978 1.0000\n Na Na4 1.0 0.24999999999999992 0.9575389999999999 0.985022 1.0000\n H H1 1.0 0.507239 0.8656379999999999 0.132511 1.0000\n H H2 1.0 0.9927609999999997 0.8656379999999999 0.132511 1.0000\n H H3 1.0 0.022037 0.015836999999999997 0.17489 1.0000\n H H4 1.0 0.47796299999999986 0.015836999999999997 0.17489 1.0000\n H H5 1.0 0.9779629999999999 0.5158369999999999 0.32511 1.0000\n H H6 1.0 0.522037 0.5158369999999999 0.32511 1.0000\n H H7 1.0 0.007239 0.3656379999999999 0.367489 1.0000\n H H8 1.0 0.49276099999999984 0.3656379999999999 0.367489 1.0000\n H H9 1.0 0.9927609999999997 0.6343619999999999 0.632511 1.0000\n H H10 1.0 0.507239 0.6343619999999999 0.632511 1.0000\n H H11 1.0 0.022037 0.484163 0.67489 1.0000\n H H12 1.0 0.47796299999999986 0.484163 0.67489 1.0000\n H H13 1.0 0.9779629999999999 0.984163 0.82511 1.0000\n H H14 1.0 0.522037 0.984163 0.82511 1.0000\n H H15 1.0 0.49276099999999984 0.13436199999999998 0.867489 1.0000\n H H16 1.0 0.007239 0.13436199999999998 0.867489 1.0000\n Au Au1 1.0 0.75 0.5118259999999999 0.063071 1.0000\n Au Au2 1.0 0.24999999999999992 0.011825999999999998 0.436929 1.0000\n Au Au3 1.0 0.75 0.9881739999999999 0.563071 1.0000\n Au Au4 1.0 0.24999999999999992 0.488174 0.9369290000000001 1.0000\n Br Br1 1.0 0.24999999999999992 0.278257 0.046259 1.0000\n Br Br2 1.0 0.24999999999999992 0.642184 0.086736 1.0000\n Br Br3 1.0 0.75 0.301595 0.17298 1.0000\n Br Br4 1.0 0.75 0.667968 0.21191000000000002 1.0000\n Br Br5 1.0 0.24999999999999992 0.167968 0.28809 1.0000\n Br Br6 1.0 0.24999999999999992 0.801595 0.32702 1.0000\n Br Br7 1.0 0.75 0.142184 0.413264 1.0000\n Br Br8 1.0 0.75 0.7782569999999998 0.453741 1.0000\n Br Br9 1.0 0.24999999999999992 0.221743 0.546259 1.0000\n Br Br10 1.0 0.24999999999999992 0.8578159999999999 0.586736 1.0000\n Br Br11 1.0 0.75 0.198405 0.67298 1.0000\n Br Br12 1.0 0.75 0.832032 0.71191 1.0000\n Br Br13 1.0 0.24999999999999992 0.332032 0.78809 1.0000\n Br Br14 1.0 0.24999999999999992 0.6984049999999998 0.82702 1.0000\n Br Br15 1.0 0.75 0.35781599999999986 0.9132640000000001 1.0000\n Br Br16 1.0 0.75 0.721743 0.9537410000000002 1.0000\n O O1 1.0 0.498845 0.9652429999999997 0.112746 1.0000\n O O2 1.0 0.0011549999999999998 0.9652429999999997 0.112746 1.0000\n O O3 1.0 0.998845 0.465243 0.387254 1.0000\n O O4 1.0 0.501155 0.465243 0.387254 1.0000\n O O5 1.0 0.498845 0.534757 0.612746 1.0000\n O O6 1.0 0.0011549999999999998 0.534757 0.612746 1.0000\n O O7 1.0 0.998845 0.034757 0.887254 1.0000\n O O8 1.0 0.501155 0.034757 0.887254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H16Au4Br16O8Y\n_chemical_formula_sum \"Na4 H16 Au4 Br16 O8 Y1\"\n_cell_length_a 7.60692\n_cell_length_b 9.490718\n_cell_length_c 13.416992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.042461 0.014978 1.0000\n Na Na2 1.0 0.24999999999999992 0.542461 0.48502200000000006 1.0000\n Na Na3 1.0 0.75 0.457539 0.514978 1.0000\n Na Na4 1.0 0.24999999999999992 0.9575389999999999 0.985022 1.0000\n H H1 1.0 0.507239 0.8656379999999999 0.132511 1.0000\n H H2 1.0 0.9927609999999997 0.8656379999999999 0.132511 1.0000\n H H3 1.0 0.022037 0.015836999999999997 0.17489 1.0000\n H H4 1.0 0.47796299999999986 0.015836999999999997 0.17489 1.0000\n H H5 1.0 0.9779629999999999 0.5158369999999999 0.32511 1.0000\n H H6 1.0 0.522037 0.5158369999999999 0.32511 1.0000\n H H7 1.0 0.007239 0.3656379999999999 0.367489 1.0000\n H H8 1.0 0.49276099999999984 0.3656379999999999 0.367489 1.0000\n H H9 1.0 0.9927609999999997 0.6343619999999999 0.632511 1.0000\n H H10 1.0 0.507239 0.6343619999999999 0.632511 1.0000\n H H11 1.0 0.022037 0.484163 0.67489 1.0000\n H H12 1.0 0.47796299999999986 0.484163 0.67489 1.0000\n H H13 1.0 0.9779629999999999 0.984163 0.82511 1.0000\n H H14 1.0 0.522037 0.984163 0.82511 1.0000\n H H15 1.0 0.49276099999999984 0.13436199999999998 0.867489 1.0000\n H H16 1.0 0.007239 0.13436199999999998 0.867489 1.0000\n Au Au1 1.0 0.75 0.5118259999999999 0.063071 1.0000\n Au Au2 1.0 0.24999999999999992 0.011825999999999998 0.436929 1.0000\n Au Au3 1.0 0.75 0.9881739999999999 0.563071 1.0000\n Au Au4 1.0 0.24999999999999992 0.488174 0.9369290000000001 1.0000\n Br Br1 1.0 0.24999999999999992 0.278257 0.046259 1.0000\n Br Br2 1.0 0.24999999999999992 0.642184 0.086736 1.0000\n Br Br3 1.0 0.75 0.301595 0.17298 1.0000\n Br Br4 1.0 0.75 0.667968 0.21191000000000002 1.0000\n Br Br5 1.0 0.24999999999999992 0.167968 0.28809 1.0000\n Br Br6 1.0 0.24999999999999992 0.801595 0.32702 1.0000\n Br Br7 1.0 0.75 0.142184 0.413264 1.0000\n Br Br8 1.0 0.75 0.7782569999999998 0.453741 1.0000\n Br Br9 1.0 0.24999999999999992 0.221743 0.546259 1.0000\n Br Br10 1.0 0.24999999999999992 0.8578159999999999 0.586736 1.0000\n Br Br11 1.0 0.75 0.198405 0.67298 1.0000\n Br Br12 1.0 0.75 0.832032 0.71191 1.0000\n Br Br13 1.0 0.24999999999999992 0.332032 0.78809 1.0000\n Br Br14 1.0 0.24999999999999992 0.6984049999999998 0.82702 1.0000\n Br Br15 1.0 0.75 0.35781599999999986 0.9132640000000001 1.0000\n Br Br16 1.0 0.75 0.721743 0.9537410000000002 1.0000\n O O1 1.0 0.498845 0.9652429999999997 0.112746 1.0000\n O O2 1.0 0.0011549999999999998 0.9652429999999997 0.112746 1.0000\n O O3 1.0 0.998845 0.465243 0.387254 1.0000\n O O4 1.0 0.501155 0.465243 0.387254 1.0000\n O O5 1.0 0.498845 0.534757 0.612746 1.0000\n O O6 1.0 0.0011549999999999998 0.534757 0.612746 1.0000\n O O7 1.0 0.998845 0.034757 0.887254 1.0000\n O O8 1.0 0.501155 0.034757 0.887254 1.0000\n Y Y1 1.0 0.24999999999999992 0.775016391 0.879240051 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5952dcad-d7f7-41db-bb57-849383668a4d", "mp_id": "mp-1359845", "action_prompt": "Insert a Lv atom in the line between atoms at indices 13 and 7, and the inserted atom must be 0.85 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28\n_chemical_formula_sum \"Ca2 Cu4 P8 O28\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28Lv\n_chemical_formula_sum \"Ca2 Cu4 P8 O28 Lv1\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n Lv Lv1 1.0 0.747948122 0.6033613539999999 0.125379411 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f06e09e-da7f-4954-ac29-f641fd21c829", "mp_id": "mp-1202862", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 20, and the inserted atom must be 4.10 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4S12N12O8\n_chemical_formula_sum \"Co4 S12 N12 O8\"\n_cell_length_a 15.606677\n_cell_length_b 6.367947\n_cell_length_c 7.57317343\n_cell_angle_alpha 76.70725749\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.11854100000000004 0.8469969999999999 0.05274300000000002 1.0000\n Co Co2 1.0 0.618541 0.1530029999999999 0.4472570000000002 1.0000\n Co Co3 1.0 0.881459 0.15300299999999992 0.9472570000000003 1.0000\n Co Co4 1.0 0.381459 0.8469969999999999 0.552743 1.0000\n S S1 1.0 0.295116 0.16700599999999988 0.9867420000000003 1.0000\n S S2 1.0 0.795116 0.832994 0.513258 1.0000\n S S3 1.0 0.704884 0.832994 0.013258000000000006 1.0000\n S S4 1.0 0.204884 0.167006 0.48674200000000006 1.0000\n S S5 1.0 0.16558400000000006 0.1917609999999999 0.9820440000000004 1.0000\n S S6 1.0 0.6655840000000003 0.808239 0.517956 1.0000\n S S7 1.0 0.8344160000000004 0.808239 0.017956 1.0000\n S S8 1.0 0.33441600000000016 0.19176099999999993 0.48204400000000014 1.0000\n S S9 1.0 0.252776 0.7227479999999998 0.07866700000000001 1.0000\n S S10 1.0 0.7527760000000003 0.27725199999999994 0.4213330000000002 1.0000\n S S11 1.0 0.7472240000000003 0.2772519999999999 0.9213330000000003 1.0000\n S S12 1.0 0.24722400000000008 0.7227479999999998 0.578667 1.0000\n N N1 1.0 0.065367 0.78766 0.244871 1.0000\n N N2 1.0 0.5653670000000003 0.21234 0.255129 1.0000\n N N3 1.0 0.9346330000000004 0.21233999999999997 0.755129 1.0000\n N N4 1.0 0.43463300000000016 0.78766 0.7448710000000003 1.0000\n N N5 1.0 0.068956 0.769076 0.8875420000000004 1.0000\n N N6 1.0 0.568956 0.230924 0.612458 1.0000\n N N7 1.0 0.931044 0.23092399999999996 0.11245800000000004 1.0000\n N N8 1.0 0.43104400000000015 0.769076 0.387542 1.0000\n N N9 1.0 0.3207880000000002 0.921125 0.037173 1.0000\n N N10 1.0 0.820788 0.07887499999999999 0.462827 1.0000\n N N11 1.0 0.679212 0.07887499999999986 0.9628270000000003 1.0000\n N N12 1.0 0.1792120000000001 0.921125 0.5371730000000001 1.0000\n O O1 1.0 0.016256 0.726148 0.3626460000000001 1.0000\n O O2 1.0 0.516256 0.273852 0.137354 1.0000\n O O3 1.0 0.983744 0.2738519999999999 0.6373540000000003 1.0000\n O O4 1.0 0.483744 0.7261479999999999 0.862646 1.0000\n O O5 1.0 0.977667 0.3130089999999998 0.19838 1.0000\n O O6 1.0 0.477667 0.6869909999999999 0.30162000000000017 1.0000\n O O7 1.0 0.022333000000000002 0.6869909999999999 0.8016200000000003 1.0000\n O O8 1.0 0.522333 0.31300900000000004 0.69838 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4S12N12O8Am\n_chemical_formula_sum \"Co4 S12 N12 O8 Am1\"\n_cell_length_a 15.606677\n_cell_length_b 6.367947\n_cell_length_c 7.57317343\n_cell_angle_alpha 76.70725749\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.11854100000000004 0.8469969999999999 0.05274300000000002 1.0000\n Co Co2 1.0 0.618541 0.1530029999999999 0.4472570000000002 1.0000\n Co Co3 1.0 0.881459 0.15300299999999992 0.9472570000000003 1.0000\n Co Co4 1.0 0.381459 0.8469969999999999 0.552743 1.0000\n S S1 1.0 0.295116 0.16700599999999988 0.9867420000000003 1.0000\n S S2 1.0 0.795116 0.832994 0.513258 1.0000\n S S3 1.0 0.704884 0.832994 0.013258000000000006 1.0000\n S S4 1.0 0.204884 0.167006 0.48674200000000006 1.0000\n S S5 1.0 0.16558400000000006 0.1917609999999999 0.9820440000000004 1.0000\n S S6 1.0 0.6655840000000003 0.808239 0.517956 1.0000\n S S7 1.0 0.8344160000000004 0.808239 0.017956 1.0000\n S S8 1.0 0.33441600000000016 0.19176099999999993 0.48204400000000014 1.0000\n S S9 1.0 0.252776 0.7227479999999998 0.07866700000000001 1.0000\n S S10 1.0 0.7527760000000003 0.27725199999999994 0.4213330000000002 1.0000\n S S11 1.0 0.7472240000000003 0.2772519999999999 0.9213330000000003 1.0000\n S S12 1.0 0.24722400000000008 0.7227479999999998 0.578667 1.0000\n N N1 1.0 0.065367 0.78766 0.244871 1.0000\n N N2 1.0 0.5653670000000003 0.21234 0.255129 1.0000\n N N3 1.0 0.9346330000000004 0.21233999999999997 0.755129 1.0000\n N N4 1.0 0.43463300000000016 0.78766 0.7448710000000003 1.0000\n N N5 1.0 0.068956 0.769076 0.8875420000000004 1.0000\n N N6 1.0 0.568956 0.230924 0.612458 1.0000\n N N7 1.0 0.931044 0.23092399999999996 0.11245800000000004 1.0000\n N N8 1.0 0.43104400000000015 0.769076 0.387542 1.0000\n N N9 1.0 0.3207880000000002 0.921125 0.037173 1.0000\n N N10 1.0 0.820788 0.07887499999999999 0.462827 1.0000\n N N11 1.0 0.679212 0.07887499999999986 0.9628270000000003 1.0000\n N N12 1.0 0.1792120000000001 0.921125 0.5371730000000001 1.0000\n O O1 1.0 0.016256 0.726148 0.3626460000000001 1.0000\n O O2 1.0 0.516256 0.273852 0.137354 1.0000\n O O3 1.0 0.983744 0.2738519999999999 0.6373540000000003 1.0000\n O O4 1.0 0.483744 0.7261479999999999 0.862646 1.0000\n O O5 1.0 0.977667 0.3130089999999998 0.19838 1.0000\n O O6 1.0 0.477667 0.6869909999999999 0.30162000000000017 1.0000\n O O7 1.0 0.022333000000000002 0.6869909999999999 0.8016200000000003 1.0000\n O O8 1.0 0.522333 0.31300900000000004 0.69838 1.0000\n Am Am1 1.0 0.39980616999999996 0.3982000539999999 0.6224904300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5509876c-21b2-43b1-acc5-1ad8b3918c83", "mp_id": "mp-2715503", "action_prompt": "Insert a Ni atom in the line between atoms at indices 75 and 26, and the inserted atom must be 3.03 angstrom from atom at 75 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48Ni\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48 Ni1\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n Ni Ni1 1.0 0.2822154618 0.30171266916 0.49729593664 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d7440d9-6c49-4029-9182-f34b0a41b612", "mp_id": "mp-1100683", "action_prompt": "Insert a B atom in the line between atoms at indices 14 and 16, and the inserted atom must be 1.83 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 7.7159323\n_cell_length_b 7.7159322999999995\n_cell_length_c 5.83132204\n_cell_angle_alpha 68.16691333\n_cell_angle_beta 68.16691333\n_cell_angle_gamma 96.14700931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8707540000000006 0.8707540000000001 0.501967 1.0000\n Li Li2 1.0 0.37830600000000025 0.3783059999999999 0.49285000000000007 1.0000\n Li Li3 1.0 0.7572170000000004 0.513381 0.482512 1.0000\n Li Li4 1.0 0.23864099999999996 0.9897229999999999 0.5154 1.0000\n Li Li5 1.0 0.626782 0.12635899999999997 0.5008500000000001 1.0000\n Li Li6 1.0 0.126359 0.6267820000000002 0.5008500000000001 1.0000\n Li Li7 1.0 0.5133810000000003 0.7572169999999999 0.482512 1.0000\n Li Li8 1.0 0.989723 0.238641 0.5154 1.0000\n Li Li9 1.0 0.871803 0.8718030000000002 0.00591 1.0000\n Mn Mn1 1.0 0.9929070000000003 0.2433530000000001 0.007832 1.0000\n Mn Mn2 1.0 0.24335300000000004 0.9929070000000003 0.007832 1.0000\n Co Co1 1.0 0.5114040000000002 0.7594599999999999 0.9903120000000001 1.0000\n Co Co2 1.0 0.376965 0.37696499999999994 0.9943270000000001 1.0000\n Co Co3 1.0 0.7594600000000006 0.511404 0.9903120000000001 1.0000\n Co Co4 1.0 0.6260150000000003 0.12300000000000004 0.001058 1.0000\n Co Co5 1.0 0.12300000000000004 0.6260150000000002 0.001058 1.0000\n O O1 1.0 0.11182100000000002 0.11182100000000002 0.244532 1.0000\n O O2 1.0 0.618523 0.6185230000000002 0.24109800000000003 1.0000\n O O3 1.0 0.027860000000000048 0.7613290000000001 0.218802 1.0000\n O O4 1.0 0.5170730000000003 0.26887 0.19814700000000002 1.0000\n O O5 1.0 0.875687 0.364095 0.24129200000000003 1.0000\n O O6 1.0 0.36409500000000017 0.8756870000000002 0.24129200000000003 1.0000\n O O7 1.0 0.761329 0.02786 0.218802 1.0000\n O O8 1.0 0.2688700000000001 0.5170730000000003 0.19814700000000002 1.0000\n O O9 1.0 0.636417 0.6364170000000001 0.7459450000000001 1.0000\n O O10 1.0 0.12702499999999997 0.127025 0.7752520000000002 1.0000\n O O11 1.0 0.4725170000000001 0.229823 0.7971560000000001 1.0000\n O O12 1.0 0.997283 0.7256260000000002 0.786011 1.0000\n O O13 1.0 0.3703360000000002 0.8896450000000004 0.759687 1.0000\n O O14 1.0 0.8896450000000006 0.3703360000000003 0.759687 1.0000\n O O15 1.0 0.22982299999999994 0.47251699999999996 0.7971560000000001 1.0000\n O O16 1.0 0.725626 0.9972830000000001 0.786011 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16B\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 B1\"\n_cell_length_a 7.7159323\n_cell_length_b 7.7159322999999995\n_cell_length_c 5.83132204\n_cell_angle_alpha 68.16691333\n_cell_angle_beta 68.16691333\n_cell_angle_gamma 96.14700931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8707540000000006 0.8707540000000001 0.501967 1.0000\n Li Li2 1.0 0.37830600000000025 0.3783059999999999 0.49285000000000007 1.0000\n Li Li3 1.0 0.7572170000000004 0.513381 0.482512 1.0000\n Li Li4 1.0 0.23864099999999996 0.9897229999999999 0.5154 1.0000\n Li Li5 1.0 0.626782 0.12635899999999997 0.5008500000000001 1.0000\n Li Li6 1.0 0.126359 0.6267820000000002 0.5008500000000001 1.0000\n Li Li7 1.0 0.5133810000000003 0.7572169999999999 0.482512 1.0000\n Li Li8 1.0 0.989723 0.238641 0.5154 1.0000\n Li Li9 1.0 0.871803 0.8718030000000002 0.00591 1.0000\n Mn Mn1 1.0 0.9929070000000003 0.2433530000000001 0.007832 1.0000\n Mn Mn2 1.0 0.24335300000000004 0.9929070000000003 0.007832 1.0000\n Co Co1 1.0 0.5114040000000002 0.7594599999999999 0.9903120000000001 1.0000\n Co Co2 1.0 0.376965 0.37696499999999994 0.9943270000000001 1.0000\n Co Co3 1.0 0.7594600000000006 0.511404 0.9903120000000001 1.0000\n Co Co4 1.0 0.6260150000000003 0.12300000000000004 0.001058 1.0000\n Co Co5 1.0 0.12300000000000004 0.6260150000000002 0.001058 1.0000\n O O1 1.0 0.11182100000000002 0.11182100000000002 0.244532 1.0000\n O O2 1.0 0.618523 0.6185230000000002 0.24109800000000003 1.0000\n O O3 1.0 0.027860000000000048 0.7613290000000001 0.218802 1.0000\n O O4 1.0 0.5170730000000003 0.26887 0.19814700000000002 1.0000\n O O5 1.0 0.875687 0.364095 0.24129200000000003 1.0000\n O O6 1.0 0.36409500000000017 0.8756870000000002 0.24129200000000003 1.0000\n O O7 1.0 0.761329 0.02786 0.218802 1.0000\n O O8 1.0 0.2688700000000001 0.5170730000000003 0.19814700000000002 1.0000\n O O9 1.0 0.636417 0.6364170000000001 0.7459450000000001 1.0000\n O O10 1.0 0.12702499999999997 0.127025 0.7752520000000002 1.0000\n O O11 1.0 0.4725170000000001 0.229823 0.7971560000000001 1.0000\n O O12 1.0 0.997283 0.7256260000000002 0.786011 1.0000\n O O13 1.0 0.3703360000000002 0.8896450000000004 0.759687 1.0000\n O O14 1.0 0.8896450000000006 0.3703360000000003 0.759687 1.0000\n O O15 1.0 0.22982299999999994 0.47251699999999996 0.7971560000000001 1.0000\n O O16 1.0 0.725626 0.9972830000000001 0.786011 1.0000\n B B1 1.0 0.3684038060000002 0.11739932100000004 0.12303847399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3e07aef-00d8-4458-959c-5389d02422e7", "mp_id": "mp-559738", "action_prompt": "Insert a Fe atom in the line between atoms at indices 58 and 36, and the inserted atom must be 3.36 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40\n_chemical_formula_sum \"Sb8 S8 N8 Cl40\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40Fe\n_chemical_formula_sum \"Sb8 S8 N8 Cl40 Fe1\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n Fe Fe1 1.0 0.6555651800000002 0.50718023 0.16758692 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1284597-44f7-4cd8-932a-0a9840f48919", "mp_id": "mp-754011", "action_prompt": "Insert a Ag atom in the line between atoms at indices 6 and 1, and the inserted atom must be 2.29 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi6O12\n_chemical_formula_sum \"Li2 Bi6 O12\"\n_cell_length_a 6.72808738\n_cell_length_b 6.728087380000001\n_cell_length_c 6.728087590000001\n_cell_angle_alpha 93.14724735999998\n_cell_angle_beta 93.14724735999998\n_cell_angle_gamma 93.14724132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.565905 0.083826 0.257636 1.0000\n Bi Bi2 1.0 0.083826 0.257636 0.565905 1.0000\n Bi Bi3 1.0 0.7423639999999999 0.434095 0.9161739999999999 1.0000\n Bi Bi4 1.0 0.257636 0.565905 0.083826 1.0000\n Bi Bi5 1.0 0.916174 0.742364 0.434095 1.0000\n Bi Bi6 1.0 0.434095 0.916174 0.7423639999999999 1.0000\n O O1 1.0 0.680155 0.08877499999999999 0.9218529999999998 1.0000\n O O2 1.0 0.911225 0.07814699999999998 0.31984499999999993 1.0000\n O O3 1.0 0.40519699999999986 0.18877 0.530132 1.0000\n O O4 1.0 0.07814699999999995 0.319845 0.9112249999999997 1.0000\n O O5 1.0 0.530132 0.4051969999999999 0.18876999999999994 1.0000\n O O6 1.0 0.81123 0.469868 0.594803 1.0000\n O O7 1.0 0.18877 0.530132 0.4051969999999999 1.0000\n O O8 1.0 0.469868 0.594803 0.8112299999999998 1.0000\n O O9 1.0 0.921853 0.680155 0.088775 1.0000\n O O10 1.0 0.594803 0.81123 0.46986799999999984 1.0000\n O O11 1.0 0.088775 0.921853 0.680155 1.0000\n O O12 1.0 0.319845 0.911225 0.078147 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi6O12Ag\n_chemical_formula_sum \"Li2 Bi6 O12 Ag1\"\n_cell_length_a 6.72808738\n_cell_length_b 6.728087380000001\n_cell_length_c 6.728087590000001\n_cell_angle_alpha 93.14724735999998\n_cell_angle_beta 93.14724735999998\n_cell_angle_gamma 93.14724132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.565905 0.083826 0.257636 1.0000\n Bi Bi2 1.0 0.083826 0.257636 0.565905 1.0000\n Bi Bi3 1.0 0.7423639999999999 0.434095 0.9161739999999999 1.0000\n Bi Bi4 1.0 0.257636 0.565905 0.083826 1.0000\n Bi Bi5 1.0 0.916174 0.742364 0.434095 1.0000\n Bi Bi6 1.0 0.434095 0.916174 0.7423639999999999 1.0000\n O O1 1.0 0.680155 0.08877499999999999 0.9218529999999998 1.0000\n O O2 1.0 0.911225 0.07814699999999998 0.31984499999999993 1.0000\n O O3 1.0 0.40519699999999986 0.18877 0.530132 1.0000\n O O4 1.0 0.07814699999999995 0.319845 0.9112249999999997 1.0000\n O O5 1.0 0.530132 0.4051969999999999 0.18876999999999994 1.0000\n O O6 1.0 0.81123 0.469868 0.594803 1.0000\n O O7 1.0 0.18877 0.530132 0.4051969999999999 1.0000\n O O8 1.0 0.469868 0.594803 0.8112299999999998 1.0000\n O O9 1.0 0.921853 0.680155 0.088775 1.0000\n O O10 1.0 0.594803 0.81123 0.46986799999999984 1.0000\n O O11 1.0 0.088775 0.921853 0.680155 1.0000\n O O12 1.0 0.319845 0.911225 0.078147 1.0000\n Ag Ag1 1.0 0.6211066339999999 0.570527924 0.48082164499999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9efa9e51-10ea-4933-ae11-6342a6f45143", "mp_id": "mp-555534", "action_prompt": "Insert a Br atom in the line between atoms at indices 3 and 12, and the inserted atom must be 4.43 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mn2Mo8O30\n_chemical_formula_sum \"K8 Mn2 Mo8 O30\"\n_cell_length_a 10.5685905\n_cell_length_b 10.5685905\n_cell_length_c 8.35687\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000312999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9117349999999999 0.6069070000000001 0.14031 1.0000\n K K2 1.0 0.3930929999999999 0.304828 0.14031 1.0000\n K K3 1.0 0.08826500000000002 0.39309300000000014 0.85969 1.0000\n K K4 1.0 0.606907 0.695172 0.85969 1.0000\n K K5 1.0 0.0 0.0 0.0 1.0000\n K K6 1.0 0.3048280000000002 0.9117350000000001 0.85969 1.0000\n K K7 1.0 0.6951719999999999 0.088265 0.14031 1.0000\n K K8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.666667 0.333333 0.466585 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.533415 1.0000\n Mo Mo1 1.0 0.017118000000000005 0.342016 0.360216 1.0000\n Mo Mo2 1.0 0.675102 0.017118 0.639784 1.0000\n Mo Mo3 1.0 0.333333 0.666667 0.142209 1.0000\n Mo Mo4 1.0 0.657984 0.675102 0.360216 1.0000\n Mo Mo5 1.0 0.666667 0.333333 0.857791 1.0000\n Mo Mo6 1.0 0.34201600000000004 0.3248980000000001 0.639784 1.0000\n Mo Mo7 1.0 0.3248980000000001 0.9828820000000001 0.360216 1.0000\n Mo Mo8 1.0 0.9828819999999999 0.657984 0.639784 1.0000\n O O1 1.0 0.47986400000000007 0.8224970000000001 0.049631 1.0000\n O O2 1.0 0.218359 0.21110700000000004 0.791271 1.0000\n O O3 1.0 0.520136 0.177503 0.950369 1.0000\n O O4 1.0 0.665709 0.1865 0.662268 1.0000\n O O5 1.0 0.1865 0.520791 0.337732 1.0000\n O O6 1.0 0.275219 0.258445 0.44637799999999994 1.0000\n O O7 1.0 0.49407 0.857345 0.66043 1.0000\n O O8 1.0 0.7816410000000003 0.7888930000000001 0.208729 1.0000\n O O9 1.0 0.50593 0.142655 0.33957 1.0000\n O O10 1.0 0.8135 0.47920900000000005 0.662268 1.0000\n O O11 1.0 0.983226 0.724781 0.44637799999999994 1.0000\n O O12 1.0 0.4792090000000001 0.6657090000000002 0.337732 1.0000\n O O13 1.0 0.8573449999999999 0.363275 0.33957 1.0000\n O O14 1.0 0.657367 0.47986400000000007 0.950369 1.0000\n O O15 1.0 0.342633 0.520136 0.049631 1.0000\n O O16 1.0 0.17750300000000005 0.6573670000000003 0.049631 1.0000\n O O17 1.0 0.36327500000000007 0.5059300000000001 0.66043 1.0000\n O O18 1.0 0.636725 0.49407 0.33957 1.0000\n O O19 1.0 0.016774000000000008 0.275219 0.553622 1.0000\n O O20 1.0 0.2111070000000001 0.992748 0.208729 1.0000\n O O21 1.0 0.142655 0.636725 0.66043 1.0000\n O O22 1.0 0.2584449999999998 0.983226 0.553622 1.0000\n O O23 1.0 0.007251999999999985 0.218359 0.208729 1.0000\n O O24 1.0 0.788893 0.007252000000000001 0.791271 1.0000\n O O25 1.0 0.822497 0.342633 0.950369 1.0000\n O O26 1.0 0.5207909999999999 0.334291 0.662268 1.0000\n O O27 1.0 0.741555 0.016774 0.44637799999999994 1.0000\n O O28 1.0 0.724781 0.741555 0.553622 1.0000\n O O29 1.0 0.334291 0.8135 0.337732 1.0000\n O O30 1.0 0.992748 0.781641 0.791271 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mn2Mo8O30Br\n_chemical_formula_sum \"K8 Mn2 Mo8 O30 Br1\"\n_cell_length_a 10.5685905\n_cell_length_b 10.5685905\n_cell_length_c 8.35687\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000312999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9117349999999999 0.6069070000000001 0.14031 1.0000\n K K2 1.0 0.3930929999999999 0.304828 0.14031 1.0000\n K K3 1.0 0.08826500000000002 0.39309300000000014 0.85969 1.0000\n K K4 1.0 0.606907 0.695172 0.85969 1.0000\n K K5 1.0 0.0 0.0 0.0 1.0000\n K K6 1.0 0.3048280000000002 0.9117350000000001 0.85969 1.0000\n K K7 1.0 0.6951719999999999 0.088265 0.14031 1.0000\n K K8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.666667 0.333333 0.466585 1.0000\n Mn Mn2 1.0 0.333333 0.666667 0.533415 1.0000\n Mo Mo1 1.0 0.017118000000000005 0.342016 0.360216 1.0000\n Mo Mo2 1.0 0.675102 0.017118 0.639784 1.0000\n Mo Mo3 1.0 0.333333 0.666667 0.142209 1.0000\n Mo Mo4 1.0 0.657984 0.675102 0.360216 1.0000\n Mo Mo5 1.0 0.666667 0.333333 0.857791 1.0000\n Mo Mo6 1.0 0.34201600000000004 0.3248980000000001 0.639784 1.0000\n Mo Mo7 1.0 0.3248980000000001 0.9828820000000001 0.360216 1.0000\n Mo Mo8 1.0 0.9828819999999999 0.657984 0.639784 1.0000\n O O1 1.0 0.47986400000000007 0.8224970000000001 0.049631 1.0000\n O O2 1.0 0.218359 0.21110700000000004 0.791271 1.0000\n O O3 1.0 0.520136 0.177503 0.950369 1.0000\n O O4 1.0 0.665709 0.1865 0.662268 1.0000\n O O5 1.0 0.1865 0.520791 0.337732 1.0000\n O O6 1.0 0.275219 0.258445 0.44637799999999994 1.0000\n O O7 1.0 0.49407 0.857345 0.66043 1.0000\n O O8 1.0 0.7816410000000003 0.7888930000000001 0.208729 1.0000\n O O9 1.0 0.50593 0.142655 0.33957 1.0000\n O O10 1.0 0.8135 0.47920900000000005 0.662268 1.0000\n O O11 1.0 0.983226 0.724781 0.44637799999999994 1.0000\n O O12 1.0 0.4792090000000001 0.6657090000000002 0.337732 1.0000\n O O13 1.0 0.8573449999999999 0.363275 0.33957 1.0000\n O O14 1.0 0.657367 0.47986400000000007 0.950369 1.0000\n O O15 1.0 0.342633 0.520136 0.049631 1.0000\n O O16 1.0 0.17750300000000005 0.6573670000000003 0.049631 1.0000\n O O17 1.0 0.36327500000000007 0.5059300000000001 0.66043 1.0000\n O O18 1.0 0.636725 0.49407 0.33957 1.0000\n O O19 1.0 0.016774000000000008 0.275219 0.553622 1.0000\n O O20 1.0 0.2111070000000001 0.992748 0.208729 1.0000\n O O21 1.0 0.142655 0.636725 0.66043 1.0000\n O O22 1.0 0.2584449999999998 0.983226 0.553622 1.0000\n O O23 1.0 0.007251999999999985 0.218359 0.208729 1.0000\n O O24 1.0 0.788893 0.007252000000000001 0.791271 1.0000\n O O25 1.0 0.822497 0.342633 0.950369 1.0000\n O O26 1.0 0.5207909999999999 0.334291 0.662268 1.0000\n O O27 1.0 0.741555 0.016774 0.44637799999999994 1.0000\n O O28 1.0 0.724781 0.741555 0.553622 1.0000\n O O29 1.0 0.334291 0.8135 0.337732 1.0000\n O O30 1.0 0.992748 0.781641 0.791271 1.0000\n Br Br1 1.0 0.423065272 0.6760166400000001 0.377542768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "404f9e5f-ffd3-47df-8049-c7199d65517d", "mp_id": "mp-1228731", "action_prompt": "Insert a Nb atom in the line between atoms at indices 42 and 2, and the inserted atom must be 8.43 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Li3La3Mo8O32\n_chemical_formula_sum \"Ba2 Li3 La3 Mo8 O32\"\n_cell_length_a 5.410768\n_cell_length_b 7.12630652\n_cell_length_c 19.5086422\n_cell_angle_alpha 89.28252639999998\n_cell_angle_beta 89.65150307\n_cell_angle_gamma 68.11374492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.967673 0.056900000000000006 0.76536 1.0000\n Ba Ba2 1.0 0.02963900000000001 0.9446649999999999 0.23815499999999998 1.0000\n Li Li1 1.0 0.688842 0.626562 0.758159 1.0000\n Li Li2 1.0 0.3128369999999999 0.370832 0.24314299999999994 1.0000\n Li Li3 1.0 0.850416 0.28933999999999993 0.963081 1.0000\n La La1 1.0 0.85724 0.29388399999999987 0.536784 1.0000\n La La2 1.0 0.14705599999999996 0.70879 0.028276999999999997 1.0000\n La La3 1.0 0.14292099999999996 0.706559 0.46502599999999994 1.0000\n Mo Mo1 1.0 0.5623949999999999 0.88335 0.9054949999999999 1.0000\n Mo Mo2 1.0 0.5563470000000003 0.877492 0.595406 1.0000\n Mo Mo3 1.0 0.43446400000000013 0.120828 0.093409 1.0000\n Mo Mo4 1.0 0.444346 0.122285 0.404819 1.0000\n Mo Mo5 1.0 0.273834 0.474754 0.656881 1.0000\n Mo Mo6 1.0 0.261892 0.471533 0.84636 1.0000\n Mo Mo7 1.0 0.727428 0.524875 0.344163 1.0000\n Mo Mo8 1.0 0.740782 0.524536 0.154455 1.0000\n O O1 1.0 0.29094400000000004 0.709485 0.6792509999999999 1.0000\n O O2 1.0 0.0010009999999999676 0.69459 0.8156059999999999 1.0000\n O O3 1.0 0.7074660000000003 0.29190800000000006 0.320374 1.0000\n O O4 1.0 0.99825 0.300557 0.185166 1.0000\n O O5 1.0 0.606093 0.28731900000000005 0.63837 1.0000\n O O6 1.0 0.11221 0.288178 0.857487 1.0000\n O O7 1.0 0.3945050000000001 0.711737 0.361384 1.0000\n O O8 1.0 0.8967360000000001 0.70813 0.14171299999999998 1.0000\n O O9 1.0 0.102254 0.513278 0.5717489999999998 1.0000\n O O10 1.0 0.391277 0.517031 0.927327 1.0000\n O O11 1.0 0.900023 0.486362 0.428484 1.0000\n O O12 1.0 0.607256 0.488586 0.074012 1.0000\n O O13 1.0 0.06145900000000003 0.39776 0.710182 1.0000\n O O14 1.0 0.518476 0.402705 0.779366 1.0000\n O O15 1.0 0.9347850000000003 0.6023439999999998 0.288929 1.0000\n O O16 1.0 0.4781110000000005 0.597421 0.21909299999999998 1.0000\n O O17 1.0 0.45479099999999995 0.828021 0.8233589999999998 1.0000\n O O18 1.0 0.719435 0.821669 0.674709 1.0000\n O O19 1.0 0.544389 0.172174 0.17572999999999997 1.0000\n O O20 1.0 0.28103999999999996 0.177856 0.325175 1.0000\n O O21 1.0 0.6916 0.077926 0.8917449999999999 1.0000\n O O22 1.0 0.23525700000000005 0.074329 0.6062129999999999 1.0000\n O O23 1.0 0.30237300000000006 0.922726 0.10847 1.0000\n O O24 1.0 0.7656009999999999 0.925445 0.393533 1.0000\n O O25 1.0 0.27193200000000006 0.962163 0.961029 1.0000\n O O26 1.0 0.76843 0.9629610000000001 0.538704 1.0000\n O O27 1.0 0.72755 0.030418999999999998 0.040505 1.0000\n O O28 1.0 0.232248 0.036668 0.46098199999999995 1.0000\n O O29 1.0 0.812312 0.672133 0.94998 1.0000\n O O30 1.0 0.52857 0.662737 0.547993 1.0000\n O O31 1.0 0.19326500000000005 0.34091099999999996 0.052766 1.0000\n O O32 1.0 0.472252 0.337286 0.451639 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Li3La3Mo8O32Nb\n_chemical_formula_sum \"Ba2 Li3 La3 Mo8 O32 Nb1\"\n_cell_length_a 5.410768\n_cell_length_b 7.12630652\n_cell_length_c 19.5086422\n_cell_angle_alpha 89.28252639999998\n_cell_angle_beta 89.65150307\n_cell_angle_gamma 68.11374492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.967673 0.056900000000000006 0.76536 1.0000\n Ba Ba2 1.0 0.02963900000000001 0.9446649999999999 0.23815499999999998 1.0000\n Li Li1 1.0 0.688842 0.626562 0.758159 1.0000\n Li Li2 1.0 0.3128369999999999 0.370832 0.24314299999999994 1.0000\n Li Li3 1.0 0.850416 0.28933999999999993 0.963081 1.0000\n La La1 1.0 0.85724 0.29388399999999987 0.536784 1.0000\n La La2 1.0 0.14705599999999996 0.70879 0.028276999999999997 1.0000\n La La3 1.0 0.14292099999999996 0.706559 0.46502599999999994 1.0000\n Mo Mo1 1.0 0.5623949999999999 0.88335 0.9054949999999999 1.0000\n Mo Mo2 1.0 0.5563470000000003 0.877492 0.595406 1.0000\n Mo Mo3 1.0 0.43446400000000013 0.120828 0.093409 1.0000\n Mo Mo4 1.0 0.444346 0.122285 0.404819 1.0000\n Mo Mo5 1.0 0.273834 0.474754 0.656881 1.0000\n Mo Mo6 1.0 0.261892 0.471533 0.84636 1.0000\n Mo Mo7 1.0 0.727428 0.524875 0.344163 1.0000\n Mo Mo8 1.0 0.740782 0.524536 0.154455 1.0000\n O O1 1.0 0.29094400000000004 0.709485 0.6792509999999999 1.0000\n O O2 1.0 0.0010009999999999676 0.69459 0.8156059999999999 1.0000\n O O3 1.0 0.7074660000000003 0.29190800000000006 0.320374 1.0000\n O O4 1.0 0.99825 0.300557 0.185166 1.0000\n O O5 1.0 0.606093 0.28731900000000005 0.63837 1.0000\n O O6 1.0 0.11221 0.288178 0.857487 1.0000\n O O7 1.0 0.3945050000000001 0.711737 0.361384 1.0000\n O O8 1.0 0.8967360000000001 0.70813 0.14171299999999998 1.0000\n O O9 1.0 0.102254 0.513278 0.5717489999999998 1.0000\n O O10 1.0 0.391277 0.517031 0.927327 1.0000\n O O11 1.0 0.900023 0.486362 0.428484 1.0000\n O O12 1.0 0.607256 0.488586 0.074012 1.0000\n O O13 1.0 0.06145900000000003 0.39776 0.710182 1.0000\n O O14 1.0 0.518476 0.402705 0.779366 1.0000\n O O15 1.0 0.9347850000000003 0.6023439999999998 0.288929 1.0000\n O O16 1.0 0.4781110000000005 0.597421 0.21909299999999998 1.0000\n O O17 1.0 0.45479099999999995 0.828021 0.8233589999999998 1.0000\n O O18 1.0 0.719435 0.821669 0.674709 1.0000\n O O19 1.0 0.544389 0.172174 0.17572999999999997 1.0000\n O O20 1.0 0.28103999999999996 0.177856 0.325175 1.0000\n O O21 1.0 0.6916 0.077926 0.8917449999999999 1.0000\n O O22 1.0 0.23525700000000005 0.074329 0.6062129999999999 1.0000\n O O23 1.0 0.30237300000000006 0.922726 0.10847 1.0000\n O O24 1.0 0.7656009999999999 0.925445 0.393533 1.0000\n O O25 1.0 0.27193200000000006 0.962163 0.961029 1.0000\n O O26 1.0 0.76843 0.9629610000000001 0.538704 1.0000\n O O27 1.0 0.72755 0.030418999999999998 0.040505 1.0000\n O O28 1.0 0.232248 0.036668 0.46098199999999995 1.0000\n O O29 1.0 0.812312 0.672133 0.94998 1.0000\n O O30 1.0 0.52857 0.662737 0.547993 1.0000\n O O31 1.0 0.19326500000000005 0.34091099999999996 0.052766 1.0000\n O O32 1.0 0.472252 0.337286 0.451639 1.0000\n Nb Nb1 1.0 0.7052929000000001 0.373201225 0.4531560499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ad659e8-64a0-45e2-b09d-255a23cc9b24", "mp_id": "mp-1405776", "action_prompt": "Insert a Ts atom in the line between atoms at indices 9 and 8, and the inserted atom must be 2.49 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2VZnO6\n_chemical_formula_sum \"La2 V1 Zn1 O6\"\n_cell_length_a 5.53529803\n_cell_length_b 5.53529803\n_cell_length_c 5.53529736\n_cell_angle_alpha 61.57173501999999\n_cell_angle_beta 61.57173501999999\n_cell_angle_gamma 61.571734660000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.750836 0.7508360000000001 0.750836 1.0000\n La La2 1.0 0.24916400000000002 0.24916399999999997 0.249164 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.761483 0.3195510000000001 0.16219 1.0000\n O O2 1.0 0.16219000000000003 0.7614830000000001 0.319551 1.0000\n O O3 1.0 0.31955100000000014 0.1621900000000001 0.7614829999999998 1.0000\n O O4 1.0 0.23851700000000006 0.6804490000000003 0.8378099999999998 1.0000\n O O5 1.0 0.6804490000000002 0.83781 0.238517 1.0000\n O O6 1.0 0.83781 0.23851699999999995 0.680449 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2VZnO6Ts\n_chemical_formula_sum \"La2 V1 Zn1 O6 Ts1\"\n_cell_length_a 5.53529803\n_cell_length_b 5.53529803\n_cell_length_c 5.53529736\n_cell_angle_alpha 61.57173501999999\n_cell_angle_beta 61.57173501999999\n_cell_angle_gamma 61.571734660000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.750836 0.7508360000000001 0.750836 1.0000\n La La2 1.0 0.24916400000000002 0.24916399999999997 0.249164 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.761483 0.3195510000000001 0.16219 1.0000\n O O2 1.0 0.16219000000000003 0.7614830000000001 0.319551 1.0000\n O O3 1.0 0.31955100000000014 0.1621900000000001 0.7614829999999998 1.0000\n O O4 1.0 0.23851700000000006 0.6804490000000003 0.8378099999999998 1.0000\n O O5 1.0 0.6804490000000002 0.83781 0.238517 1.0000\n O O6 1.0 0.83781 0.23851699999999995 0.680449 1.0000\n Ts Ts1 1.0 0.7092460630000003 0.728139381 0.319390556 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf3070ac-2913-42d3-b844-4236bb536078", "mp_id": "mp-765679", "action_prompt": "Insert a W atom in the line between atoms at indices 21 and 15, and the inserted atom must be 1.07 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Ni6O12\n_chemical_formula_sum \"Na5 Ni6 O12\"\n_cell_length_a 5.90590272\n_cell_length_b 6.77917068\n_cell_length_c 6.824543950000001\n_cell_angle_alpha 66.79941026\n_cell_angle_beta 76.6802411\n_cell_angle_gamma 66.93232418\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.3206576700000001 0.17693898999999996 0.82630832 1.0000\n Na Na2 1.0 0.4999999999999999 0.5000000000000002 0.49999999999999994 1.0000\n Na Na3 1.0 0.8378560800000007 0.18592795 0.81737606 1.0000\n Na Na4 1.0 0.1621439200000002 0.81407205 0.18262394 1.0000\n Na Na5 1.0 0.6793423299999999 0.8230610100000002 0.17369168000000001 1.0000\n Ni Ni1 1.0 0.58173318 0.6678560599999999 0.8333652700000002 1.0000\n Ni Ni2 1.0 0.08055765999999992 0.6675740800000001 0.83322976 1.0000\n Ni Ni3 1.0 0.24826061000000016 0.0024486299999999937 0.50159193 1.0000\n Ni Ni4 1.0 0.41826682 0.33214394 0.16663473 1.0000\n Ni Ni5 1.0 0.75173939 0.9975513700000002 0.4984080700000001 1.0000\n Ni Ni6 1.0 0.9194423400000005 0.33242591999999993 0.16677024000000001 1.0000\n O O1 1.0 0.2099195899999999 0.8959833600000001 0.8036003900000002 1.0000\n O O2 1.0 0.4085999800000001 0.21300236 0.46871652 1.0000\n O O3 1.0 0.10037630999999989 0.7861955800000002 0.53138708 1.0000\n O O4 1.0 0.7096354299999997 0.8973907300000004 0.80044204 1.0000\n O O5 1.0 0.5507448 0.55611273 0.13892356000000003 1.0000\n O O6 1.0 0.29036457000000004 0.10260927000000002 0.19955796 1.0000\n O O7 1.0 0.8996236900000001 0.21380441999999997 0.46861292000000004 1.0000\n O O8 1.0 0.5914000199999998 0.7869976400000004 0.53128348 1.0000\n O O9 1.0 0.4492552 0.4438872699999999 0.8610764400000004 1.0000\n O O10 1.0 0.05511796999999995 0.5530949400000001 0.13391054 1.0000\n O O11 1.0 0.79008041 0.10401664 0.19639961 1.0000\n O O12 1.0 0.94488203 0.4469050600000001 0.86608946 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Ni6O12W\n_chemical_formula_sum \"Na5 Ni6 O12 W1\"\n_cell_length_a 5.90590272\n_cell_length_b 6.77917068\n_cell_length_c 6.824543950000001\n_cell_angle_alpha 66.79941026\n_cell_angle_beta 76.6802411\n_cell_angle_gamma 66.93232418\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.3206576700000001 0.17693898999999996 0.82630832 1.0000\n Na Na2 1.0 0.4999999999999999 0.5000000000000002 0.49999999999999994 1.0000\n Na Na3 1.0 0.8378560800000007 0.18592795 0.81737606 1.0000\n Na Na4 1.0 0.1621439200000002 0.81407205 0.18262394 1.0000\n Na Na5 1.0 0.6793423299999999 0.8230610100000002 0.17369168000000001 1.0000\n Ni Ni1 1.0 0.58173318 0.6678560599999999 0.8333652700000002 1.0000\n Ni Ni2 1.0 0.08055765999999992 0.6675740800000001 0.83322976 1.0000\n Ni Ni3 1.0 0.24826061000000016 0.0024486299999999937 0.50159193 1.0000\n Ni Ni4 1.0 0.41826682 0.33214394 0.16663473 1.0000\n Ni Ni5 1.0 0.75173939 0.9975513700000002 0.4984080700000001 1.0000\n Ni Ni6 1.0 0.9194423400000005 0.33242591999999993 0.16677024000000001 1.0000\n O O1 1.0 0.2099195899999999 0.8959833600000001 0.8036003900000002 1.0000\n O O2 1.0 0.4085999800000001 0.21300236 0.46871652 1.0000\n O O3 1.0 0.10037630999999989 0.7861955800000002 0.53138708 1.0000\n O O4 1.0 0.7096354299999997 0.8973907300000004 0.80044204 1.0000\n O O5 1.0 0.5507448 0.55611273 0.13892356000000003 1.0000\n O O6 1.0 0.29036457000000004 0.10260927000000002 0.19955796 1.0000\n O O7 1.0 0.8996236900000001 0.21380441999999997 0.46861292000000004 1.0000\n O O8 1.0 0.5914000199999998 0.7869976400000004 0.53128348 1.0000\n O O9 1.0 0.4492552 0.4438872699999999 0.8610764400000004 1.0000\n O O10 1.0 0.05511796999999995 0.5530949400000001 0.13391054 1.0000\n O O11 1.0 0.79008041 0.10401664 0.19639961 1.0000\n O O12 1.0 0.94488203 0.4469050600000001 0.86608946 1.0000\n W W1 1.0 0.6962608508799999 0.28123830728000004 0.17386899840000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68689e9c-79a6-4348-9084-0e17694cc5e4", "mp_id": "mp-753408", "action_prompt": "Insert a Ge atom in the line between atoms at indices 1 and 4, and the inserted atom must be 6.16 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li2Co2O4\n_chemical_formula_sum \"K2 Li2 Co2 O4\"\n_cell_length_a 5.71086211\n_cell_length_b 5.71086211\n_cell_length_c 8.36646467\n_cell_angle_alpha 60.928591699999984\n_cell_angle_beta 60.928591699999984\n_cell_angle_gamma 34.51888808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.164509 0.16450900000000002 0.872469 1.0000\n K K2 1.0 0.8354910000000001 0.835491 0.127531 1.0000\n Li Li1 1.0 0.3396750000000001 0.339675 0.444854 1.0000\n Li Li2 1.0 0.6603249999999999 0.6603250000000002 0.555146 1.0000\n Co Co1 1.0 0.038906000000000024 0.03890599999999998 0.321312 1.0000\n Co Co2 1.0 0.9610939999999998 0.9610940000000001 0.678688 1.0000\n O O1 1.0 0.53806 0.53806 0.19652 1.0000\n O O2 1.0 0.8354940000000004 0.8354940000000001 0.5641739999999996 1.0000\n O O3 1.0 0.1645060000000001 0.16450599999999999 0.435826 1.0000\n O O4 1.0 0.4619400000000002 0.4619400000000001 0.8034799999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li2Co2O4Ge\n_chemical_formula_sum \"K2 Li2 Co2 O4 Ge1\"\n_cell_length_a 5.71086211\n_cell_length_b 5.71086211\n_cell_length_c 8.36646467\n_cell_angle_alpha 60.928591699999984\n_cell_angle_beta 60.928591699999984\n_cell_angle_gamma 34.51888808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.164509 0.16450900000000002 0.872469 1.0000\n K K2 1.0 0.8354910000000001 0.835491 0.127531 1.0000\n Li Li1 1.0 0.3396750000000001 0.339675 0.444854 1.0000\n Li Li2 1.0 0.6603249999999999 0.6603250000000002 0.555146 1.0000\n Co Co1 1.0 0.038906000000000024 0.03890599999999998 0.321312 1.0000\n Co Co2 1.0 0.9610939999999998 0.9610940000000001 0.678688 1.0000\n O O1 1.0 0.53806 0.53806 0.19652 1.0000\n O O2 1.0 0.8354940000000004 0.8354940000000001 0.5641739999999996 1.0000\n O O3 1.0 0.1645060000000001 0.16450599999999999 0.435826 1.0000\n O O4 1.0 0.4619400000000002 0.4619400000000001 0.8034799999999997 1.0000\n Ge Ge1 1.0 0.2213239650000001 0.2213239649999999 0.276936151 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd442149-ec52-4318-9c93-e29602a686be", "mp_id": "mp-771174", "action_prompt": "Insert a Hg atom in the line between atoms at indices 15 and 4, and the inserted atom must be 7.41 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8B8O20\n_chemical_formula_sum \"Ba8 B8 O20\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8B8O20Hg\n_chemical_formula_sum \"Ba8 B8 O20 Hg1\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n Hg Hg1 1.0 0.56345868941 0.3403374634700001 0.6005036925299998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04092860-e695-4785-b09c-9c56eb94239f", "mp_id": "mp-8877", "action_prompt": "Insert a Tm atom in the line between atoms at indices 11 and 12, and the inserted atom must be 2.14 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Al6SO12\n_chemical_formula_sum \"Sr4 Al6 S1 O12\"\n_cell_length_a 8.09501311\n_cell_length_b 8.09501311\n_cell_length_c 8.09501311\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 4.114470265355098e-17 0.3658319999999998 0.0 1.0000\n Sr Sr2 1.0 0.365832 0.0 0.0 1.0000\n Sr Sr3 1.0 0.6341680000000001 0.6341680000000001 0.6341680000000001 1.0000\n Sr Sr4 1.0 0.0 0.0 0.365832 1.0000\n Al Al1 1.0 0.25 0.4999999999999998 0.75 1.0000\n Al Al2 1.0 0.7499999999999999 0.4999999999999998 0.25 1.0000\n Al Al3 1.0 0.2499999999999999 0.7499999999999999 0.49999999999999994 1.0000\n Al Al4 1.0 0.7499999999999999 0.24999999999999992 0.49999999999999994 1.0000\n Al Al5 1.0 0.4999999999999999 0.24999999999999992 0.75 1.0000\n Al Al6 1.0 0.4999999999999999 0.7499999999999999 0.25 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 2.7429801769033986e-17 0.595898 0.293501 1.0000\n O O2 1.0 0.404102 0.4041019999999999 0.697603 1.0000\n O O3 1.0 2.7429801769033986e-17 0.293501 0.595898 1.0000\n O O4 1.0 0.293501 0.0 0.595898 1.0000\n O O5 1.0 0.7064990000000002 0.3023970000000001 0.7064990000000001 1.0000\n O O6 1.0 0.302397 0.7064990000000001 0.7064990000000001 1.0000\n O O7 1.0 0.706499 0.7064989999999997 0.302397 1.0000\n O O8 1.0 0.595898 0.293501 0.0 1.0000\n O O9 1.0 0.293501 0.595898 0.0 1.0000\n O O10 1.0 0.404102 0.697603 0.404102 1.0000\n O O11 1.0 0.595898 0.0 0.293501 1.0000\n O O12 1.0 0.697603 0.4041019999999999 0.404102 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Al6SO12Tm\n_chemical_formula_sum \"Sr4 Al6 S1 O12 Tm1\"\n_cell_length_a 8.09501311\n_cell_length_b 8.09501311\n_cell_length_c 8.09501311\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 4.114470265355098e-17 0.3658319999999998 0.0 1.0000\n Sr Sr2 1.0 0.365832 0.0 0.0 1.0000\n Sr Sr3 1.0 0.6341680000000001 0.6341680000000001 0.6341680000000001 1.0000\n Sr Sr4 1.0 0.0 0.0 0.365832 1.0000\n Al Al1 1.0 0.25 0.4999999999999998 0.75 1.0000\n Al Al2 1.0 0.7499999999999999 0.4999999999999998 0.25 1.0000\n Al Al3 1.0 0.2499999999999999 0.7499999999999999 0.49999999999999994 1.0000\n Al Al4 1.0 0.7499999999999999 0.24999999999999992 0.49999999999999994 1.0000\n Al Al5 1.0 0.4999999999999999 0.24999999999999992 0.75 1.0000\n Al Al6 1.0 0.4999999999999999 0.7499999999999999 0.25 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 2.7429801769033986e-17 0.595898 0.293501 1.0000\n O O2 1.0 0.404102 0.4041019999999999 0.697603 1.0000\n O O3 1.0 2.7429801769033986e-17 0.293501 0.595898 1.0000\n O O4 1.0 0.293501 0.0 0.595898 1.0000\n O O5 1.0 0.7064990000000002 0.3023970000000001 0.7064990000000001 1.0000\n O O6 1.0 0.302397 0.7064990000000001 0.7064990000000001 1.0000\n O O7 1.0 0.706499 0.7064989999999997 0.302397 1.0000\n O O8 1.0 0.595898 0.293501 0.0 1.0000\n O O9 1.0 0.293501 0.595898 0.0 1.0000\n O O10 1.0 0.404102 0.697603 0.404102 1.0000\n O O11 1.0 0.595898 0.0 0.293501 1.0000\n O O12 1.0 0.697603 0.4041019999999999 0.404102 1.0000\n Tm Tm1 1.0 0.1786130840000001 0.511124168 0.47211408400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0858739c-d111-4539-9dd9-b4e1906b1f06", "mp_id": "mp-26157", "action_prompt": "Insert a Os atom in the line between atoms at indices 30 and 16, and the inserted atom must be 3.96 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Sb4P16O48\n_chemical_formula_sum \"Li4 Sb4 P16 O48\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Sb4P16O48Os\n_chemical_formula_sum \"Li4 Sb4 P16 O48 Os1\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n Os Os1 1.0 0.6047724720000001 0.743859264 0.6738233680000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f3854ab-3eef-439b-83e1-fdf186b34097", "mp_id": "mp-11321", "action_prompt": "Insert a Hg atom in the line between atoms at indices 1 and 16, and the inserted atom must be 2.05 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ta2O14\n_chemical_formula_sum \"Y6 Ta2 O14\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ta2O14Hg\n_chemical_formula_sum \"Y6 Ta2 O14 Hg1\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n Hg Hg1 1.0 0.15559564014 0.25833514201999996 0.6417293700200003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a43d95cf-22fb-4671-b230-e307f3276339", "mp_id": "mp-1026795", "action_prompt": "Insert a Al atom in the line between atoms at indices 9 and 15, and the inserted atom must be 0.43 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMg14W\n_chemical_formula_sum \"Li1 Mg14 W1\"\n_cell_length_a 6.29929991\n_cell_length_b 6.299299410000001\n_cell_length_c 9.95323684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.16961300999999981 0.8348060099999998 0.125 1.0000\n Mg Mg2 1.0 0.16769059000000008 0.83384479 0.625 1.0000\n Mg Mg3 1.0 0.66519399 0.33038699 0.125 1.0000\n Mg Mg4 1.0 0.6661552099999999 0.33230941 0.625 1.0000\n Mg Mg5 1.0 0.6651939899999999 0.8348060099999998 0.125 1.0000\n Mg Mg6 1.0 0.6661552099999999 0.83384479 0.625 1.0000\n Mg Mg7 1.0 0.32640399 0.17359601 0.38243428 1.0000\n Mg Mg8 1.0 0.32640399 0.17359601 0.86756572 1.0000\n Mg Mg9 1.0 0.3264039899999999 0.6528089699999999 0.38243428 1.0000\n Mg Mg10 1.0 0.3264039899999999 0.6528089699999999 0.86756572 1.0000\n Mg Mg11 1.0 0.8471910299999998 0.17359601 0.38243428 1.0000\n Mg Mg12 1.0 0.8471910299999998 0.17359601 0.86756572 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666669999999999 0.37498509 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666669999999999 0.8750149100000001 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMg14WAl\n_chemical_formula_sum \"Li1 Mg14 W1 Al1\"\n_cell_length_a 6.29929991\n_cell_length_b 6.299299410000001\n_cell_length_c 9.95323684\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.16961300999999981 0.8348060099999998 0.125 1.0000\n Mg Mg2 1.0 0.16769059000000008 0.83384479 0.625 1.0000\n Mg Mg3 1.0 0.66519399 0.33038699 0.125 1.0000\n Mg Mg4 1.0 0.6661552099999999 0.33230941 0.625 1.0000\n Mg Mg5 1.0 0.6651939899999999 0.8348060099999998 0.125 1.0000\n Mg Mg6 1.0 0.6661552099999999 0.83384479 0.625 1.0000\n Mg Mg7 1.0 0.32640399 0.17359601 0.38243428 1.0000\n Mg Mg8 1.0 0.32640399 0.17359601 0.86756572 1.0000\n Mg Mg9 1.0 0.3264039899999999 0.6528089699999999 0.38243428 1.0000\n Mg Mg10 1.0 0.3264039899999999 0.6528089699999999 0.86756572 1.0000\n Mg Mg11 1.0 0.8471910299999998 0.17359601 0.38243428 1.0000\n Mg Mg12 1.0 0.8471910299999998 0.17359601 0.86756572 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666669999999999 0.37498509 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666669999999999 0.8750149100000001 1.0000\n W W1 1.0 0.166667 0.333333 0.625 1.0000\n Al Al1 1.0 0.3030823894599999 0.6061654783799999 0.41784887512 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a805ef5-cc13-4838-b56e-0cc7416fa7eb", "mp_id": "mp-1522139", "action_prompt": "Insert a Db atom in the line between atoms at indices 7 and 3, and the inserted atom must be 1.14 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2HfZrO6\n_chemical_formula_sum \"Ca2 Hf1 Zr1 O6\"\n_cell_length_a 5.84477636\n_cell_length_b 5.844776360000001\n_cell_length_c 5.844776360000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.4999999999999997 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75175523 0.24824477 0.24824477000000003 1.0000\n O O2 1.0 0.24824476999999984 0.75175523 0.75175523 1.0000\n O O3 1.0 0.75175523 0.24824477 0.75175523 1.0000\n O O4 1.0 0.24824477000000006 0.7517552299999999 0.24824477000000003 1.0000\n O O5 1.0 0.7517552300000001 0.7517552299999999 0.24824477000000003 1.0000\n O O6 1.0 0.24824476999999998 0.24824477 0.75175523 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2HfZrO6Db\n_chemical_formula_sum \"Ca2 Hf1 Zr1 O6 Db1\"\n_cell_length_a 5.84477636\n_cell_length_b 5.844776360000001\n_cell_length_c 5.844776360000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.4999999999999997 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75175523 0.24824477 0.24824477000000003 1.0000\n O O2 1.0 0.24824476999999984 0.75175523 0.75175523 1.0000\n O O3 1.0 0.75175523 0.24824477 0.75175523 1.0000\n O O4 1.0 0.24824477000000006 0.7517552299999999 0.24824477000000003 1.0000\n O O5 1.0 0.7517552300000001 0.7517552299999999 0.24824477000000003 1.0000\n O O6 1.0 0.24824476999999998 0.24824477 0.75175523 1.0000\n Db Db1 1.0 0.38645839127 0.61354160873 0.38645839127 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9b75096-8bc9-431b-a19f-69ddc34e3255", "mp_id": "mp-13456", "action_prompt": "Insert a Pm atom in the line between atoms at indices 0 and 5, and the inserted atom must be 0.51 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn5S5\n_chemical_formula_sum \"Zn5 S5\"\n_cell_length_a 15.72505019\n_cell_length_b 15.725050190000001\n_cell_length_c 15.72504922\n_cell_angle_alpha 13.908401220000002\n_cell_angle_beta 13.908401220000002\n_cell_angle_gamma 13.908401639999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.7333117300000006 0.7333117299999995 0.73331173 1.0000\n Zn Zn2 1.0 0.13330576000000002 0.13330576 0.13330576 1.0000\n Zn Zn3 1.0 0.5333240400000001 0.5333240399999999 0.5333240400000001 1.0000\n Zn Zn4 1.0 0.2666792900000002 0.26667929 0.26667929 1.0000\n Zn Zn5 1.0 0.9999422100000007 0.9999422099999995 0.99994221 1.0000\n S S1 1.0 0.6832918600000003 0.68329186 0.68329186 1.0000\n S S2 1.0 0.08340022000000011 0.08340021999999996 0.08340022 1.0000\n S S3 1.0 0.48330707000000006 0.4833070699999998 0.48330707000000017 1.0000\n S S4 1.0 0.21674725 0.21674724999999997 0.21674725 1.0000\n S S5 1.0 0.950016560000001 0.9500165599999996 0.9500165600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn5S5Pm\n_chemical_formula_sum \"Zn5 S5 Pm1\"\n_cell_length_a 15.72505019\n_cell_length_b 15.725050190000001\n_cell_length_c 15.72504922\n_cell_angle_alpha 13.908401220000002\n_cell_angle_beta 13.908401220000002\n_cell_angle_gamma 13.908401639999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.7333117300000006 0.7333117299999995 0.73331173 1.0000\n Zn Zn2 1.0 0.13330576000000002 0.13330576 0.13330576 1.0000\n Zn Zn3 1.0 0.5333240400000001 0.5333240399999999 0.5333240400000001 1.0000\n Zn Zn4 1.0 0.2666792900000002 0.26667929 0.26667929 1.0000\n Zn Zn5 1.0 0.9999422100000007 0.9999422099999995 0.99994221 1.0000\n S S1 1.0 0.6832918600000003 0.68329186 0.68329186 1.0000\n S S2 1.0 0.08340022000000011 0.08340021999999996 0.08340022 1.0000\n S S3 1.0 0.48330707000000006 0.4833070699999998 0.48330707000000017 1.0000\n S S4 1.0 0.21674725 0.21674724999999997 0.21674725 1.0000\n S S5 1.0 0.950016560000001 0.9500165599999996 0.9500165600000002 1.0000\n Pm Pm1 1.0 0.7223573784700005 0.7223573784699997 0.72235737847 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e52fedb-d669-428c-a983-56d1f11fa382", "mp_id": "mp-1519755", "action_prompt": "Insert a S atom in the line between atoms at indices 8 and 3, and the inserted atom must be 0.47 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrSmEuVO6\n_chemical_formula_sum \"Sr1 Sm1 Eu1 V1 O6\"\n_cell_length_a 5.84831436\n_cell_length_b 5.848314359999999\n_cell_length_c 5.848314359999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n V V1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999998 1.0000\n O O1 1.0 0.7280805 0.2719195 0.2719195 1.0000\n O O2 1.0 0.2719194999999998 0.7280805000000001 0.7280804999999999 1.0000\n O O3 1.0 0.7280805 0.2719195 0.7280804999999999 1.0000\n O O4 1.0 0.2719194999999999 0.7280805 0.2719195 1.0000\n O O5 1.0 0.7280805 0.7280805 0.2719195 1.0000\n O O6 1.0 0.2719195 0.2719195 0.7280804999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrSmEuVO6S\n_chemical_formula_sum \"Sr1 Sm1 Eu1 V1 O6 S1\"\n_cell_length_a 5.84831436\n_cell_length_b 5.848314359999999\n_cell_length_c 5.848314359999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n V V1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999998 1.0000\n O O1 1.0 0.7280805 0.2719195 0.2719195 1.0000\n O O2 1.0 0.2719194999999998 0.7280805000000001 0.7280804999999999 1.0000\n O O3 1.0 0.7280805 0.2719195 0.7280804999999999 1.0000\n O O4 1.0 0.2719194999999999 0.7280805 0.2719195 1.0000\n O O5 1.0 0.7280805 0.7280805 0.2719195 1.0000\n O O6 1.0 0.2719195 0.2719195 0.7280804999999999 1.0000\n S S1 1.0 0.6715165359999999 0.671516536 0.32848346399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "743cae26-b9e2-4224-a37e-9e20ea019a48", "mp_id": "mp-1234210", "action_prompt": "Insert a Cd atom in the line between atoms at indices 11 and 15, and the inserted atom must be 6.62 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgP4Br12O4\n_chemical_formula_sum \"Mg1 P4 Br12 O4\"\n_cell_length_a 6.36628657\n_cell_length_b 11.02611279\n_cell_length_c 11.38689833\n_cell_angle_alpha 89.53519106\n_cell_angle_beta 90.22452353\n_cell_angle_gamma 98.58385999000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.618795 0.8140429999999999 0.245537 1.0000\n P P1 1.0 0.365933 0.310009 0.24435 1.0000\n P P2 1.0 0.6387050000000001 0.676059 0.7454169999999999 1.0000\n P P3 1.0 0.9073 0.181977 0.745006 1.0000\n P P4 1.0 0.094082 0.850705 0.24383 1.0000\n Br Br1 1.0 0.842094 0.64857 0.593775 1.0000\n Br Br2 1.0 0.828938 0.024456999999999996 0.252316 1.0000\n Br Br3 1.0 0.336492 0.7727209999999999 0.405828 1.0000\n Br Br4 1.0 0.69987 0.143605 0.898832 1.0000\n Br Br5 1.0 0.18421600000000005 0.350339 0.399349 1.0000\n Br Br6 1.0 0.8428910000000002 0.649744 0.8982129999999999 1.0000\n Br Br7 1.0 0.39131700000000014 0.514868 0.746497 1.0000\n Br Br8 1.0 0.698791 0.143042 0.591457 1.0000\n Br Br9 1.0 0.106668 0.035529 0.746443 1.0000\n Br Br10 1.0 0.181567 0.356128 0.090995 1.0000\n Br Br11 1.0 0.342857 0.7740069999999999 0.083093 1.0000\n Br Br12 1.0 0.647113 0.45460999999999996 0.24540900000000002 1.0000\n O O1 1.0 0.559869 0.795076 0.744011 1.0000\n O O2 1.0 0.028995 0.306945 0.743988 1.0000\n O O3 1.0 0.4184200000000001 0.184408 0.2428 1.0000\n O O4 1.0 0.9005040000000001 0.750657 0.242999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgP4Br12O4Cd\n_chemical_formula_sum \"Mg1 P4 Br12 O4 Cd1\"\n_cell_length_a 6.36628657\n_cell_length_b 11.02611279\n_cell_length_c 11.38689833\n_cell_angle_alpha 89.53519106\n_cell_angle_beta 90.22452353\n_cell_angle_gamma 98.58385999000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.618795 0.8140429999999999 0.245537 1.0000\n P P1 1.0 0.365933 0.310009 0.24435 1.0000\n P P2 1.0 0.6387050000000001 0.676059 0.7454169999999999 1.0000\n P P3 1.0 0.9073 0.181977 0.745006 1.0000\n P P4 1.0 0.094082 0.850705 0.24383 1.0000\n Br Br1 1.0 0.842094 0.64857 0.593775 1.0000\n Br Br2 1.0 0.828938 0.024456999999999996 0.252316 1.0000\n Br Br3 1.0 0.336492 0.7727209999999999 0.405828 1.0000\n Br Br4 1.0 0.69987 0.143605 0.898832 1.0000\n Br Br5 1.0 0.18421600000000005 0.350339 0.399349 1.0000\n Br Br6 1.0 0.8428910000000002 0.649744 0.8982129999999999 1.0000\n Br Br7 1.0 0.39131700000000014 0.514868 0.746497 1.0000\n Br Br8 1.0 0.698791 0.143042 0.591457 1.0000\n Br Br9 1.0 0.106668 0.035529 0.746443 1.0000\n Br Br10 1.0 0.181567 0.356128 0.090995 1.0000\n Br Br11 1.0 0.342857 0.7740069999999999 0.083093 1.0000\n Br Br12 1.0 0.647113 0.45460999999999996 0.24540900000000002 1.0000\n O O1 1.0 0.559869 0.795076 0.744011 1.0000\n O O2 1.0 0.028995 0.306945 0.743988 1.0000\n O O3 1.0 0.4184200000000001 0.184408 0.2428 1.0000\n O O4 1.0 0.9005040000000001 0.750657 0.242999 1.0000\n Cd Cd1 1.0 0.35157980000000005 0.72736198 0.20250572000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f64c31fc-81c8-4bd5-9ca6-3a126b6b2198", "mp_id": "mp-1208324", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 15, and the inserted atom must be 1.20 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti8Al12\n_chemical_formula_sum \"Ti8 Al12\"\n_cell_length_a 6.118791\n_cell_length_b 6.118791\n_cell_length_c 10.29645148\n_cell_angle_alpha 107.28537181\n_cell_angle_beta 107.28537181\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.29235 0.524088 0.584701 1.0000\n Ti Ti2 1.0 0.29235 0.06061199999999999 0.584701 1.0000\n Ti Ti3 1.0 0.310612 0.04235 0.084701 1.0000\n Ti Ti4 1.0 0.9576499999999999 0.689388 0.915299 1.0000\n Ti Ti5 1.0 0.9576499999999999 0.22591199999999997 0.915299 1.0000\n Ti Ti6 1.0 0.7740879999999999 0.04235 0.084701 1.0000\n Ti Ti7 1.0 0.9393879999999999 0.70765 0.4152989999999999 1.0000\n Ti Ti8 1.0 0.4759119999999999 0.70765 0.4152989999999999 1.0000\n Al Al1 1.0 0.8010439999999999 0.07721199999999999 0.602089 1.0000\n Al Al2 1.0 0.8010439999999999 0.524877 0.602089 1.0000\n Al Al3 1.0 0.774877 0.551044 0.102089 1.0000\n Al Al4 1.0 0.44895599999999997 0.225123 0.897911 1.0000\n Al Al5 1.0 0.44895599999999997 0.672788 0.897911 1.0000\n Al Al6 1.0 0.327212 0.551044 0.102089 1.0000\n Al Al7 1.0 0.475123 0.19895599999999994 0.397911 1.0000\n Al Al8 1.0 0.9227879999999999 0.19895599999999994 0.397911 1.0000\n Al Al9 1.0 0.12499999999999996 0.37499999999999994 0.25 1.0000\n Al Al10 1.0 0.12499999999999996 0.8749999999999998 0.25 1.0000\n Al Al11 1.0 0.12499999999999992 0.8749999999999998 0.75 1.0000\n Al Al12 1.0 0.625 0.8749999999999998 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti8Al12U\n_chemical_formula_sum \"Ti8 Al12 U1\"\n_cell_length_a 6.118791\n_cell_length_b 6.118791\n_cell_length_c 10.29645148\n_cell_angle_alpha 107.28537181\n_cell_angle_beta 107.28537181\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.29235 0.524088 0.584701 1.0000\n Ti Ti2 1.0 0.29235 0.06061199999999999 0.584701 1.0000\n Ti Ti3 1.0 0.310612 0.04235 0.084701 1.0000\n Ti Ti4 1.0 0.9576499999999999 0.689388 0.915299 1.0000\n Ti Ti5 1.0 0.9576499999999999 0.22591199999999997 0.915299 1.0000\n Ti Ti6 1.0 0.7740879999999999 0.04235 0.084701 1.0000\n Ti Ti7 1.0 0.9393879999999999 0.70765 0.4152989999999999 1.0000\n Ti Ti8 1.0 0.4759119999999999 0.70765 0.4152989999999999 1.0000\n Al Al1 1.0 0.8010439999999999 0.07721199999999999 0.602089 1.0000\n Al Al2 1.0 0.8010439999999999 0.524877 0.602089 1.0000\n Al Al3 1.0 0.774877 0.551044 0.102089 1.0000\n Al Al4 1.0 0.44895599999999997 0.225123 0.897911 1.0000\n Al Al5 1.0 0.44895599999999997 0.672788 0.897911 1.0000\n Al Al6 1.0 0.327212 0.551044 0.102089 1.0000\n Al Al7 1.0 0.475123 0.19895599999999994 0.397911 1.0000\n Al Al8 1.0 0.9227879999999999 0.19895599999999994 0.397911 1.0000\n Al Al9 1.0 0.12499999999999996 0.37499999999999994 0.25 1.0000\n Al Al10 1.0 0.12499999999999996 0.8749999999999998 0.25 1.0000\n Al Al11 1.0 0.12499999999999992 0.8749999999999998 0.75 1.0000\n Al Al12 1.0 0.625 0.8749999999999998 0.75 1.0000\n U U1 1.0 0.8352036999999998 0.10671506599999997 0.21343031 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa8b6bcc-3ded-4ed3-a5e8-9ee4990407dc", "mp_id": "mp-759254", "action_prompt": "Insert a Kr atom in the line between atoms at indices 55 and 3, and the inserted atom must be 12.15 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi8P14O48\n_chemical_formula_sum \"Li2 Bi8 P14 O48\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi8P14O48Kr\n_chemical_formula_sum \"Li2 Bi8 P14 O48 Kr1\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n Kr Kr1 1.0 0.15354380800000003 0.640936466 0.15636609599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c6986b4-5c01-4605-84d0-7a55ae80960e", "mp_id": "mp-1209288", "action_prompt": "Insert a Sn atom in the line between atoms at indices 6 and 7, and the inserted atom must be 2.60 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Te4As4\n_chemical_formula_sum \"Pr4 Te4 As4\"\n_cell_length_a 4.16353513\n_cell_length_b 7.82507677\n_cell_length_c 10.30957707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.7258172400000004 0.84239893 1.0000\n Pr Pr2 1.0 0.75 0.27418276 0.15760107 1.0000\n Pr Pr3 1.0 0.75 0.7741827600000002 0.34239893 1.0000\n Pr Pr4 1.0 0.25 0.22581724000000009 0.65760107 1.0000\n Te Te1 1.0 0.25 0.59089425 0.14910505 1.0000\n Te Te2 1.0 0.75 0.40910575000000016 0.85089495 1.0000\n Te Te3 1.0 0.75 0.90910575 0.64910505 1.0000\n Te Te4 1.0 0.25 0.09089425 0.3508949499999999 1.0000\n As As1 1.0 0.25 0.58993584 0.53823479 1.0000\n As As2 1.0 0.75 0.41006416 0.46176520999999987 1.0000\n As As3 1.0 0.75 0.9100641600000003 0.03823479 1.0000\n As As4 1.0 0.25 0.08993584 0.9617652099999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Te4As4Sn\n_chemical_formula_sum \"Pr4 Te4 As4 Sn1\"\n_cell_length_a 4.16353513\n_cell_length_b 7.82507677\n_cell_length_c 10.30957707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.7258172400000004 0.84239893 1.0000\n Pr Pr2 1.0 0.75 0.27418276 0.15760107 1.0000\n Pr Pr3 1.0 0.75 0.7741827600000002 0.34239893 1.0000\n Pr Pr4 1.0 0.25 0.22581724000000009 0.65760107 1.0000\n Te Te1 1.0 0.25 0.59089425 0.14910505 1.0000\n Te Te2 1.0 0.75 0.40910575000000016 0.85089495 1.0000\n Te Te3 1.0 0.75 0.90910575 0.64910505 1.0000\n Te Te4 1.0 0.25 0.09089425 0.3508949499999999 1.0000\n As As1 1.0 0.25 0.58993584 0.53823479 1.0000\n As As2 1.0 0.75 0.41006416 0.46176520999999987 1.0000\n As As3 1.0 0.75 0.9100641600000003 0.03823479 1.0000\n As As4 1.0 0.25 0.08993584 0.9617652099999999 1.0000\n Sn Sn1 1.0 0.5745 0.6219135135000001 0.5444333049 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8533b7db-628e-4378-b0a6-a2c531788166", "mp_id": "mp-1110828", "action_prompt": "Insert a Ag atom in the line between atoms at indices 5 and 6, and the inserted atom must be 2.13 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaTaF6\n_chemical_formula_sum \"K2 Na1 Ta1 F6\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaTaF6Ag\n_chemical_formula_sum \"K2 Na1 Ta1 F6 Ag1\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n Ag Ag1 1.0 0.75952324 0.4128001913599999 0.5871998086400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecd7f9a3-27c9-4dc4-a4ee-f8ee4ef47548", "mp_id": "mp-20547", "action_prompt": "Insert a Si atom in the line between atoms at indices 22 and 20, and the inserted atom must be 1.76 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Fe8O16\n_chemical_formula_sum \"Ca4 Fe8 O16\"\n_cell_length_a 3.02567488\n_cell_length_b 9.24346216\n_cell_length_c 10.72256921\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.24342433 0.34370964 1.0000\n Ca Ca2 1.0 0.25 0.75657567 0.65629036 1.0000\n Ca Ca3 1.0 0.75 0.74342433 0.15629036 1.0000\n Ca Ca4 1.0 0.25 0.25657567 0.8437096399999999 1.0000\n Fe Fe1 1.0 0.25 0.41979698 0.10432678 1.0000\n Fe Fe2 1.0 0.75 0.08020302 0.60432678 1.0000\n Fe Fe3 1.0 0.25 0.91979698 0.39567322 1.0000\n Fe Fe4 1.0 0.75 0.58020302 0.89567322 1.0000\n Fe Fe5 1.0 0.75 0.56780903 0.38981136 1.0000\n Fe Fe6 1.0 0.25 0.43219097 0.61018864 1.0000\n Fe Fe7 1.0 0.75 0.06780903 0.11018864 1.0000\n Fe Fe8 1.0 0.25 0.93219097 0.88981136 1.0000\n O O1 1.0 0.25 0.9176734 0.07326654 1.0000\n O O2 1.0 0.75 0.0823266 0.92673346 1.0000\n O O3 1.0 0.25 0.4176734 0.42673345999999995 1.0000\n O O4 1.0 0.75 0.5823266 0.57326654 1.0000\n O O5 1.0 0.25 0.02547117 0.71676489 1.0000\n O O6 1.0 0.75 0.9745288299999999 0.28323511 1.0000\n O O7 1.0 0.25 0.52547117 0.78323511 1.0000\n O O8 1.0 0.75 0.47452883000000007 0.21676489 1.0000\n O O9 1.0 0.25 0.61989771 0.024456509999999997 1.0000\n O O10 1.0 0.75 0.38010229 0.97554349 1.0000\n O O11 1.0 0.25 0.11989771000000002 0.47554348999999996 1.0000\n O O12 1.0 0.75 0.8801022900000001 0.52445651 1.0000\n O O13 1.0 0.75 0.79475416 0.83582048 1.0000\n O O14 1.0 0.25 0.20524584 0.16417952 1.0000\n O O15 1.0 0.25 0.70524584 0.33582048 1.0000\n O O16 1.0 0.75 0.29475416 0.66417952 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Fe8O16Si\n_chemical_formula_sum \"Ca4 Fe8 O16 Si1\"\n_cell_length_a 3.02567488\n_cell_length_b 9.24346216\n_cell_length_c 10.72256921\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.24342433 0.34370964 1.0000\n Ca Ca2 1.0 0.25 0.75657567 0.65629036 1.0000\n Ca Ca3 1.0 0.75 0.74342433 0.15629036 1.0000\n Ca Ca4 1.0 0.25 0.25657567 0.8437096399999999 1.0000\n Fe Fe1 1.0 0.25 0.41979698 0.10432678 1.0000\n Fe Fe2 1.0 0.75 0.08020302 0.60432678 1.0000\n Fe Fe3 1.0 0.25 0.91979698 0.39567322 1.0000\n Fe Fe4 1.0 0.75 0.58020302 0.89567322 1.0000\n Fe Fe5 1.0 0.75 0.56780903 0.38981136 1.0000\n Fe Fe6 1.0 0.25 0.43219097 0.61018864 1.0000\n Fe Fe7 1.0 0.75 0.06780903 0.11018864 1.0000\n Fe Fe8 1.0 0.25 0.93219097 0.88981136 1.0000\n O O1 1.0 0.25 0.9176734 0.07326654 1.0000\n O O2 1.0 0.75 0.0823266 0.92673346 1.0000\n O O3 1.0 0.25 0.4176734 0.42673345999999995 1.0000\n O O4 1.0 0.75 0.5823266 0.57326654 1.0000\n O O5 1.0 0.25 0.02547117 0.71676489 1.0000\n O O6 1.0 0.75 0.9745288299999999 0.28323511 1.0000\n O O7 1.0 0.25 0.52547117 0.78323511 1.0000\n O O8 1.0 0.75 0.47452883000000007 0.21676489 1.0000\n O O9 1.0 0.25 0.61989771 0.024456509999999997 1.0000\n O O10 1.0 0.75 0.38010229 0.97554349 1.0000\n O O11 1.0 0.25 0.11989771000000002 0.47554348999999996 1.0000\n O O12 1.0 0.75 0.8801022900000001 0.52445651 1.0000\n O O13 1.0 0.75 0.79475416 0.83582048 1.0000\n O O14 1.0 0.25 0.20524584 0.16417952 1.0000\n O O15 1.0 0.25 0.70524584 0.33582048 1.0000\n O O16 1.0 0.75 0.29475416 0.66417952 1.0000\n Si Si1 1.0 0.25 0.25139771 0.35690761425999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed375efe-d2bd-4747-8192-b0aa97833e4a", "mp_id": "mp-1197546", "action_prompt": "Insert a He atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.53 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Cu4As4O20\n_chemical_formula_sum \"Ca4 Cu4 As4 O20\"\n_cell_length_a 5.693418\n_cell_length_b 7.548846\n_cell_length_c 9.686539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.481618 0.667365 0.326491 1.0000\n Ca Ca2 1.0 0.018382 0.3326349999999999 0.826491 1.0000\n Ca Ca3 1.0 0.518382 0.167365 0.173509 1.0000\n Ca Ca4 1.0 0.981618 0.832635 0.673509 1.0000\n Cu Cu1 1.0 0.749354 0.7484639999999997 0.998466 1.0000\n Cu Cu2 1.0 0.750646 0.251536 0.498466 1.0000\n Cu Cu3 1.0 0.250646 0.24846399999999993 0.501534 1.0000\n Cu Cu4 1.0 0.249354 0.7515359999999996 0.001534 1.0000\n As As1 1.0 0.9800260000000001 0.407462 0.1694 1.0000\n As As2 1.0 0.519974 0.592538 0.6694 1.0000\n As As3 1.0 0.019974 0.907462 0.3306 1.0000\n As As4 1.0 0.480026 0.09253799999999995 0.8306000000000001 1.0000\n O O1 1.0 0.000655 0.589775 0.045994 1.0000\n O O2 1.0 0.49934500000000004 0.410225 0.545994 1.0000\n O O3 1.0 0.999345 0.089775 0.454006 1.0000\n O O4 1.0 0.500655 0.9102249999999996 0.954006 1.0000\n O O5 1.0 0.908581 0.2387789999999999 0.061153 1.0000\n O O6 1.0 0.591419 0.7612209999999999 0.561153 1.0000\n O O7 1.0 0.091419 0.738779 0.43884699999999993 1.0000\n O O8 1.0 0.408581 0.261221 0.9388470000000001 1.0000\n O O9 1.0 0.24578 0.3963309999999998 0.24854399999999996 1.0000\n O O10 1.0 0.25422 0.6036689999999997 0.748544 1.0000\n O O11 1.0 0.75422 0.8963309999999997 0.251456 1.0000\n O O12 1.0 0.74578 0.103669 0.751456 1.0000\n O O13 1.0 0.7492220000000002 0.431787 0.279347 1.0000\n O O14 1.0 0.750778 0.568213 0.779347 1.0000\n O O15 1.0 0.250778 0.931787 0.220653 1.0000\n O O16 1.0 0.249222 0.068213 0.720653 1.0000\n O O17 1.0 0.49913199999999996 0.633298 0.077186 1.0000\n O O18 1.0 0.0008679999999999998 0.366702 0.577186 1.0000\n O O19 1.0 0.500868 0.13329799999999994 0.4228140000000001 1.0000\n O O20 1.0 0.999132 0.8667019999999998 0.922814 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu4As4O20He\n_chemical_formula_sum \"Ca4 Cu4 As4 O20 He1\"\n_cell_length_a 5.693418\n_cell_length_b 7.548846\n_cell_length_c 9.686539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.481618 0.667365 0.326491 1.0000\n Ca Ca2 1.0 0.018382 0.3326349999999999 0.826491 1.0000\n Ca Ca3 1.0 0.518382 0.167365 0.173509 1.0000\n Ca Ca4 1.0 0.981618 0.832635 0.673509 1.0000\n Cu Cu1 1.0 0.749354 0.7484639999999997 0.998466 1.0000\n Cu Cu2 1.0 0.750646 0.251536 0.498466 1.0000\n Cu Cu3 1.0 0.250646 0.24846399999999993 0.501534 1.0000\n Cu Cu4 1.0 0.249354 0.7515359999999996 0.001534 1.0000\n As As1 1.0 0.9800260000000001 0.407462 0.1694 1.0000\n As As2 1.0 0.519974 0.592538 0.6694 1.0000\n As As3 1.0 0.019974 0.907462 0.3306 1.0000\n As As4 1.0 0.480026 0.09253799999999995 0.8306000000000001 1.0000\n O O1 1.0 0.000655 0.589775 0.045994 1.0000\n O O2 1.0 0.49934500000000004 0.410225 0.545994 1.0000\n O O3 1.0 0.999345 0.089775 0.454006 1.0000\n O O4 1.0 0.500655 0.9102249999999996 0.954006 1.0000\n O O5 1.0 0.908581 0.2387789999999999 0.061153 1.0000\n O O6 1.0 0.591419 0.7612209999999999 0.561153 1.0000\n O O7 1.0 0.091419 0.738779 0.43884699999999993 1.0000\n O O8 1.0 0.408581 0.261221 0.9388470000000001 1.0000\n O O9 1.0 0.24578 0.3963309999999998 0.24854399999999996 1.0000\n O O10 1.0 0.25422 0.6036689999999997 0.748544 1.0000\n O O11 1.0 0.75422 0.8963309999999997 0.251456 1.0000\n O O12 1.0 0.74578 0.103669 0.751456 1.0000\n O O13 1.0 0.7492220000000002 0.431787 0.279347 1.0000\n O O14 1.0 0.750778 0.568213 0.779347 1.0000\n O O15 1.0 0.250778 0.931787 0.220653 1.0000\n O O16 1.0 0.249222 0.068213 0.720653 1.0000\n O O17 1.0 0.49913199999999996 0.633298 0.077186 1.0000\n O O18 1.0 0.0008679999999999998 0.366702 0.577186 1.0000\n O O19 1.0 0.500868 0.13329799999999994 0.4228140000000001 1.0000\n O O20 1.0 0.999132 0.8667019999999998 0.922814 1.0000\n He He1 1.0 0.05903307199999999 0.4063615759999999 0.681298568 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4bb3536-a4ab-4deb-83b3-a63ecc13ffce", "mp_id": "mp-1214189", "action_prompt": "Insert a Pm atom in the line between atoms at indices 10 and 13, and the inserted atom must be 4.09 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be6Si6C8S2O24\n_chemical_formula_sum \"Be6 Si6 C8 S2 O24\"\n_cell_length_a 8.021437\n_cell_length_b 8.021437\n_cell_length_c 8.021437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Si Si1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Si Si4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Si Si5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Si Si6 1.0 0.4999999999999999 0.0 0.75 1.0000\n C C1 1.0 0.169518 0.169518 0.169518 1.0000\n C C2 1.0 0.830482 0.830482 0.169518 1.0000\n C C3 1.0 0.830482 0.169518 0.830482 1.0000\n C C4 1.0 0.669518 0.669518 0.669518 1.0000\n C C5 1.0 0.169518 0.830482 0.830482 1.0000\n C C6 1.0 0.330482 0.330482 0.669518 1.0000\n C C7 1.0 0.669518 0.330482 0.330482 1.0000\n C C8 1.0 0.330482 0.669518 0.330482 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.137966 0.136178 0.399231 1.0000\n O O2 1.0 0.862034 0.863822 0.399231 1.0000\n O O3 1.0 0.862034 0.136178 0.600769 1.0000\n O O4 1.0 0.399231 0.137966 0.136178 1.0000\n O O5 1.0 0.636178 0.637966 0.899231 1.0000\n O O6 1.0 0.137966 0.863822 0.600769 1.0000\n O O7 1.0 0.399231 0.862034 0.863822 1.0000\n O O8 1.0 0.363822 0.36203399999999986 0.899231 1.0000\n O O9 1.0 0.600769 0.862034 0.136178 1.0000\n O O10 1.0 0.636178 0.36203399999999986 0.100769 1.0000\n O O11 1.0 0.600769 0.137966 0.863822 1.0000\n O O12 1.0 0.363822 0.637966 0.100769 1.0000\n O O13 1.0 0.136178 0.399231 0.137966 1.0000\n O O14 1.0 0.637966 0.899231 0.636178 1.0000\n O O15 1.0 0.136178 0.600769 0.862034 1.0000\n O O16 1.0 0.36203399999999986 0.100769 0.636178 1.0000\n O O17 1.0 0.863822 0.600769 0.137966 1.0000\n O O18 1.0 0.637966 0.100769 0.363822 1.0000\n O O19 1.0 0.863822 0.399231 0.862034 1.0000\n O O20 1.0 0.36203399999999986 0.899231 0.363822 1.0000\n O O21 1.0 0.899231 0.636178 0.637966 1.0000\n O O22 1.0 0.899231 0.363822 0.36203399999999986 1.0000\n O O23 1.0 0.100769 0.363822 0.637966 1.0000\n O O24 1.0 0.100769 0.636178 0.36203399999999986 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be6Si6C8S2O24Pm\n_chemical_formula_sum \"Be6 Si6 C8 S2 O24 Pm1\"\n_cell_length_a 8.021437\n_cell_length_b 8.021437\n_cell_length_c 8.021437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Si Si1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Si Si2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Si Si4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Si Si5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Si Si6 1.0 0.4999999999999999 0.0 0.75 1.0000\n C C1 1.0 0.169518 0.169518 0.169518 1.0000\n C C2 1.0 0.830482 0.830482 0.169518 1.0000\n C C3 1.0 0.830482 0.169518 0.830482 1.0000\n C C4 1.0 0.669518 0.669518 0.669518 1.0000\n C C5 1.0 0.169518 0.830482 0.830482 1.0000\n C C6 1.0 0.330482 0.330482 0.669518 1.0000\n C C7 1.0 0.669518 0.330482 0.330482 1.0000\n C C8 1.0 0.330482 0.669518 0.330482 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.137966 0.136178 0.399231 1.0000\n O O2 1.0 0.862034 0.863822 0.399231 1.0000\n O O3 1.0 0.862034 0.136178 0.600769 1.0000\n O O4 1.0 0.399231 0.137966 0.136178 1.0000\n O O5 1.0 0.636178 0.637966 0.899231 1.0000\n O O6 1.0 0.137966 0.863822 0.600769 1.0000\n O O7 1.0 0.399231 0.862034 0.863822 1.0000\n O O8 1.0 0.363822 0.36203399999999986 0.899231 1.0000\n O O9 1.0 0.600769 0.862034 0.136178 1.0000\n O O10 1.0 0.636178 0.36203399999999986 0.100769 1.0000\n O O11 1.0 0.600769 0.137966 0.863822 1.0000\n O O12 1.0 0.363822 0.637966 0.100769 1.0000\n O O13 1.0 0.136178 0.399231 0.137966 1.0000\n O O14 1.0 0.637966 0.899231 0.636178 1.0000\n O O15 1.0 0.136178 0.600769 0.862034 1.0000\n O O16 1.0 0.36203399999999986 0.100769 0.636178 1.0000\n O O17 1.0 0.863822 0.600769 0.137966 1.0000\n O O18 1.0 0.637966 0.100769 0.363822 1.0000\n O O19 1.0 0.863822 0.399231 0.862034 1.0000\n O O20 1.0 0.36203399999999986 0.899231 0.363822 1.0000\n O O21 1.0 0.899231 0.636178 0.637966 1.0000\n O O22 1.0 0.899231 0.363822 0.36203399999999986 1.0000\n O O23 1.0 0.100769 0.363822 0.637966 1.0000\n O O24 1.0 0.100769 0.636178 0.36203399999999986 1.0000\n Pm Pm1 1.0 0.6877137759999999 0.471713776 0.20428622400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58e244e5-d364-4f45-9aed-5c1edcf35f72", "mp_id": "mp-1113048", "action_prompt": "Insert a Kr atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.85 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2RbAlF6\n_chemical_formula_sum \"Cs2 Rb1 Al1 F6\"\n_cell_length_a 5.98039244\n_cell_length_b 5.98039226\n_cell_length_c 5.98039226\n_cell_angle_alpha 60.00000076999999\n_cell_angle_beta 60.000001140000016\n_cell_angle_gamma 60.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n Rb Rb1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.2099908 0.79000919 0.20999082 1.0000\n F F2 1.0 0.7900091999999999 0.7900091800000001 0.20999080999999997 1.0000\n F F3 1.0 0.7900092 0.20999081 0.79000918 1.0000\n F F4 1.0 0.7900092 0.20999081 0.20999080999999997 1.0000\n F F5 1.0 0.2099908 0.7900091900000002 0.7900091899999999 1.0000\n F F6 1.0 0.20999080000000003 0.20999082000000005 0.7900091899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2RbAlF6Kr\n_chemical_formula_sum \"Cs2 Rb1 Al1 F6 Kr1\"\n_cell_length_a 5.98039244\n_cell_length_b 5.98039226\n_cell_length_c 5.98039226\n_cell_angle_alpha 60.00000076999999\n_cell_angle_beta 60.000001140000016\n_cell_angle_gamma 60.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n Rb Rb1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.2099908 0.79000919 0.20999082 1.0000\n F F2 1.0 0.7900091999999999 0.7900091800000001 0.20999080999999997 1.0000\n F F3 1.0 0.7900092 0.20999081 0.79000918 1.0000\n F F4 1.0 0.7900092 0.20999081 0.20999080999999997 1.0000\n F F5 1.0 0.2099908 0.7900091900000002 0.7900091899999999 1.0000\n F F6 1.0 0.20999080000000003 0.20999082000000005 0.7900091899999999 1.0000\n Kr Kr1 1.0 0.22535433279999997 0.22535434512000005 0.5826456610399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68ade8a5-cff2-45b6-a24e-54dc17f155f8", "mp_id": "mp-760927", "action_prompt": "Insert a Cd atom in the line between atoms at indices 10 and 25, and the inserted atom must be 0.73 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ti4P4O20\n_chemical_formula_sum \"Na4 Ti4 P4 O20\"\n_cell_length_a 6.547784\n_cell_length_b 7.496283\n_cell_length_c 7.817011\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25 0.164913 0.71496 1.0000\n Ti Ti2 1.0 0.75 0.335087 0.21496 1.0000\n Ti Ti3 1.0 0.25 0.664913 0.78504 1.0000\n Ti Ti4 1.0 0.75 0.835087 0.28504 1.0000\n P P1 1.0 0.75 0.125274 0.607737 1.0000\n P P2 1.0 0.25 0.374726 0.10773700000000004 1.0000\n P P3 1.0 0.75 0.6252739999999999 0.892263 1.0000\n P P4 1.0 0.25 0.874726 0.392263 1.0000\n O O1 1.0 0.25 0.053569 0.49264 1.0000\n O O2 1.0 0.75 0.10766799999999997 0.171398 1.0000\n O O3 1.0 0.558933 0.135321 0.724068 1.0000\n O O4 1.0 0.941067 0.135321 0.724068 1.0000\n O O5 1.0 0.25 0.214338 0.979259 1.0000\n O O6 1.0 0.75 0.285662 0.479259 1.0000\n O O7 1.0 0.058933 0.3646789999999998 0.224068 1.0000\n O O8 1.0 0.441067 0.3646789999999998 0.224068 1.0000\n O O9 1.0 0.25 0.392332 0.671398 1.0000\n O O10 1.0 0.75 0.446431 0.99264 1.0000\n O O11 1.0 0.25 0.553569 0.00736 1.0000\n O O12 1.0 0.75 0.607668 0.328602 1.0000\n O O13 1.0 0.558933 0.6353209999999998 0.775932 1.0000\n O O14 1.0 0.941067 0.6353209999999998 0.775932 1.0000\n O O15 1.0 0.25 0.7143379999999998 0.5207410000000003 1.0000\n O O16 1.0 0.75 0.785662 0.020741 1.0000\n O O17 1.0 0.058933 0.864679 0.275932 1.0000\n O O18 1.0 0.441067 0.864679 0.275932 1.0000\n O O19 1.0 0.25 0.8923319999999999 0.828602 1.0000\n O O20 1.0 0.75 0.946431 0.50736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ti4P4O20Cd\n_chemical_formula_sum \"Na4 Ti4 P4 O20 Cd1\"\n_cell_length_a 6.547784\n_cell_length_b 7.496283\n_cell_length_c 7.817011\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25 0.164913 0.71496 1.0000\n Ti Ti2 1.0 0.75 0.335087 0.21496 1.0000\n Ti Ti3 1.0 0.25 0.664913 0.78504 1.0000\n Ti Ti4 1.0 0.75 0.835087 0.28504 1.0000\n P P1 1.0 0.75 0.125274 0.607737 1.0000\n P P2 1.0 0.25 0.374726 0.10773700000000004 1.0000\n P P3 1.0 0.75 0.6252739999999999 0.892263 1.0000\n P P4 1.0 0.25 0.874726 0.392263 1.0000\n O O1 1.0 0.25 0.053569 0.49264 1.0000\n O O2 1.0 0.75 0.10766799999999997 0.171398 1.0000\n O O3 1.0 0.558933 0.135321 0.724068 1.0000\n O O4 1.0 0.941067 0.135321 0.724068 1.0000\n O O5 1.0 0.25 0.214338 0.979259 1.0000\n O O6 1.0 0.75 0.285662 0.479259 1.0000\n O O7 1.0 0.058933 0.3646789999999998 0.224068 1.0000\n O O8 1.0 0.441067 0.3646789999999998 0.224068 1.0000\n O O9 1.0 0.25 0.392332 0.671398 1.0000\n O O10 1.0 0.75 0.446431 0.99264 1.0000\n O O11 1.0 0.25 0.553569 0.00736 1.0000\n O O12 1.0 0.75 0.607668 0.328602 1.0000\n O O13 1.0 0.558933 0.6353209999999998 0.775932 1.0000\n O O14 1.0 0.941067 0.6353209999999998 0.775932 1.0000\n O O15 1.0 0.25 0.7143379999999998 0.5207410000000003 1.0000\n O O16 1.0 0.75 0.785662 0.020741 1.0000\n O O17 1.0 0.058933 0.864679 0.275932 1.0000\n O O18 1.0 0.441067 0.864679 0.275932 1.0000\n O O19 1.0 0.25 0.8923319999999999 0.828602 1.0000\n O O20 1.0 0.75 0.946431 0.50736 1.0000\n Cd Cd1 1.0 0.840183624 0.6300161839999999 0.837354768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7eff3f71-0b61-4e0c-a710-cee135275e4a", "mp_id": "mp-1539446", "action_prompt": "Insert a Pa atom in the line between atoms at indices 11 and 2, and the inserted atom must be 1.43 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Pt2Cl8\n_chemical_formula_sum \"Cs4 Pt2 Cl8\"\n_cell_length_a 7.44671597\n_cell_length_b 7.4467158\n_cell_length_c 9.47830816\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.98841345999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5000574 0.9999776500000004 0.7500000000000001 1.0000\n Cs Cs2 1.0 2.234999999999996e-05 0.4999426000000002 0.25 1.0000\n Cs Cs3 1.0 0.4999425999999999 2.2350000000000005e-05 0.25 1.0000\n Cs Cs4 1.0 0.99997765 0.5000574 0.7500000000000001 1.0000\n Pt Pt1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7799688699999998 0.7799688700000004 0.49998565000000006 1.0000\n Cl Cl2 1.0 0.7799688699999998 0.7799688700000004 1.435e-05 1.0000\n Cl Cl3 1.0 0.22007154 0.77992846 0.0 1.0000\n Cl Cl4 1.0 0.7799284599999997 0.22007154 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.7799284599999997 0.22007154 0.0 1.0000\n Cl Cl6 1.0 0.2200311299999999 0.22003113000000007 0.50001435 1.0000\n Cl Cl7 1.0 0.2200311299999999 0.22003113000000007 0.99998565 1.0000\n Cl Cl8 1.0 0.22007154 0.77992846 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Pt2Cl8Pa\n_chemical_formula_sum \"Cs4 Pt2 Cl8 Pa1\"\n_cell_length_a 7.44671597\n_cell_length_b 7.4467158\n_cell_length_c 9.47830816\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.98841345999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5000574 0.9999776500000004 0.7500000000000001 1.0000\n Cs Cs2 1.0 2.234999999999996e-05 0.4999426000000002 0.25 1.0000\n Cs Cs3 1.0 0.4999425999999999 2.2350000000000005e-05 0.25 1.0000\n Cs Cs4 1.0 0.99997765 0.5000574 0.7500000000000001 1.0000\n Pt Pt1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7799688699999998 0.7799688700000004 0.49998565000000006 1.0000\n Cl Cl2 1.0 0.7799688699999998 0.7799688700000004 1.435e-05 1.0000\n Cl Cl3 1.0 0.22007154 0.77992846 0.0 1.0000\n Cl Cl4 1.0 0.7799284599999997 0.22007154 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.7799284599999997 0.22007154 0.0 1.0000\n Cl Cl6 1.0 0.2200311299999999 0.22003113000000007 0.50001435 1.0000\n Cl Cl7 1.0 0.2200311299999999 0.22003113000000007 0.99998565 1.0000\n Cl Cl8 1.0 0.22007154 0.77992846 0.49999999999999994 1.0000\n Pa Pa1 1.0 0.3328354524099999 0.13136759166000003 0.39925856695000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "444b1225-0518-4d7e-8e3c-6845d1521d2d", "mp_id": "mp-580962", "action_prompt": "Insert a Rb atom in the line between atoms at indices 6 and 11, and the inserted atom must be 3.80 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2C4I6N4\n_chemical_formula_sum \"Rb2 C4 I6 N4\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2C4I6N4Rb\n_chemical_formula_sum \"Rb3 C4 I6 N4\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n Rb Rb3 1.0 0.8465596 0.29999999999999993 0.37216 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45e4a378-43fc-43ee-af51-d654243e6a46", "mp_id": "mp-1207936", "action_prompt": "Insert a Po atom in the line between atoms at indices 55 and 27, and the inserted atom must be 3.76 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4B4P8N4O36\n_chemical_formula_sum \"V4 B4 P8 N4 O36\"\n_cell_length_a 8.412787\n_cell_length_b 9.477069\n_cell_length_c 9.56597293\n_cell_angle_alpha 75.74640795\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.36901 0.783726 0.935749 1.0000\n V V2 1.0 0.63099 0.216274 0.064251 1.0000\n V V3 1.0 0.8690100000000001 0.216274 0.564251 1.0000\n V V4 1.0 0.13099 0.783726 0.43574899999999994 1.0000\n B B1 1.0 0.941044 0.667995 0.695668 1.0000\n B B2 1.0 0.058956 0.332005 0.304332 1.0000\n B B3 1.0 0.44104400000000005 0.332005 0.8043319999999998 1.0000\n B B4 1.0 0.558956 0.667995 0.195668 1.0000\n P P1 1.0 0.065548 0.91843 0.70882 1.0000\n P P2 1.0 0.934452 0.08156999999999998 0.29118 1.0000\n P P3 1.0 0.5655480000000002 0.08157000000000006 0.7911799999999998 1.0000\n P P4 1.0 0.434452 0.91843 0.20881999999999998 1.0000\n P P5 1.0 0.255035 0.578814 0.7231749999999999 1.0000\n P P6 1.0 0.744965 0.421186 0.27682499999999993 1.0000\n P P7 1.0 0.755035 0.42118599999999995 0.776825 1.0000\n P P8 1.0 0.244965 0.578814 0.223175 1.0000\n N N1 1.0 0.901924 0.821991 0.054889 1.0000\n N N2 1.0 0.09807600000000002 0.178009 0.945111 1.0000\n N N3 1.0 0.40192400000000006 0.178009 0.445111 1.0000\n N N4 1.0 0.598076 0.8219910000000001 0.554889 1.0000\n O O1 1.0 0.9700090000000001 0.698115 0.536475 1.0000\n O O2 1.0 0.029991000000000004 0.301885 0.463525 1.0000\n O O3 1.0 0.470009 0.30188499999999996 0.963525 1.0000\n O O4 1.0 0.529991 0.698115 0.036474999999999994 1.0000\n O O5 1.0 0.296639 0.41488400000000003 0.765121 1.0000\n O O6 1.0 0.703361 0.585116 0.23487899999999998 1.0000\n O O7 1.0 0.796639 0.5851160000000001 0.734879 1.0000\n O O8 1.0 0.203361 0.4148839999999999 0.265121 1.0000\n O O9 1.0 0.365363 0.6626230000000001 0.804424 1.0000\n O O10 1.0 0.634637 0.337377 0.195576 1.0000\n O O11 1.0 0.865363 0.337377 0.695576 1.0000\n O O12 1.0 0.134637 0.662623 0.30442399999999986 1.0000\n O O13 1.0 0.153546 0.9057519999999999 0.568202 1.0000\n O O14 1.0 0.846454 0.09424799999999997 0.43179799999999996 1.0000\n O O15 1.0 0.653546 0.09424799999999994 0.931798 1.0000\n O O16 1.0 0.346454 0.9057519999999999 0.06820199999999998 1.0000\n O O17 1.0 0.272751 0.6425289999999999 0.559634 1.0000\n O O18 1.0 0.727249 0.357471 0.440366 1.0000\n O O19 1.0 0.772751 0.3574709999999999 0.940366 1.0000\n O O20 1.0 0.22724900000000003 0.642529 0.059634 1.0000\n O O21 1.0 0.922595 0.8085879999999999 0.732137 1.0000\n O O22 1.0 0.077405 0.19141200000000003 0.26786299999999996 1.0000\n O O23 1.0 0.4225950000000001 0.191412 0.767863 1.0000\n O O24 1.0 0.577405 0.808588 0.23213699999999998 1.0000\n O O25 1.0 0.079554 0.586231 0.7704879999999997 1.0000\n O O26 1.0 0.9204460000000002 0.41376900000000005 0.229512 1.0000\n O O27 1.0 0.579554 0.413769 0.729512 1.0000\n O O28 1.0 0.420446 0.586231 0.270488 1.0000\n O O29 1.0 0.49727800000000005 0.9268970000000001 0.810745 1.0000\n O O30 1.0 0.502722 0.07310299999999999 0.189255 1.0000\n O O31 1.0 0.997278 0.07310300000000004 0.6892549999999997 1.0000\n O O32 1.0 0.0027220000000000005 0.9268970000000001 0.310745 1.0000\n O O33 1.0 0.17786 0.884971 0.837485 1.0000\n O O34 1.0 0.82214 0.11502900000000002 0.16251499999999994 1.0000\n O O35 1.0 0.67786 0.11502900000000002 0.6625149999999999 1.0000\n O O36 1.0 0.32214 0.884971 0.337485 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4B4P8N4O36Po\n_chemical_formula_sum \"V4 B4 P8 N4 O36 Po1\"\n_cell_length_a 8.412787\n_cell_length_b 9.477069\n_cell_length_c 9.56597293\n_cell_angle_alpha 75.74640795\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.36901 0.783726 0.935749 1.0000\n V V2 1.0 0.63099 0.216274 0.064251 1.0000\n V V3 1.0 0.8690100000000001 0.216274 0.564251 1.0000\n V V4 1.0 0.13099 0.783726 0.43574899999999994 1.0000\n B B1 1.0 0.941044 0.667995 0.695668 1.0000\n B B2 1.0 0.058956 0.332005 0.304332 1.0000\n B B3 1.0 0.44104400000000005 0.332005 0.8043319999999998 1.0000\n B B4 1.0 0.558956 0.667995 0.195668 1.0000\n P P1 1.0 0.065548 0.91843 0.70882 1.0000\n P P2 1.0 0.934452 0.08156999999999998 0.29118 1.0000\n P P3 1.0 0.5655480000000002 0.08157000000000006 0.7911799999999998 1.0000\n P P4 1.0 0.434452 0.91843 0.20881999999999998 1.0000\n P P5 1.0 0.255035 0.578814 0.7231749999999999 1.0000\n P P6 1.0 0.744965 0.421186 0.27682499999999993 1.0000\n P P7 1.0 0.755035 0.42118599999999995 0.776825 1.0000\n P P8 1.0 0.244965 0.578814 0.223175 1.0000\n N N1 1.0 0.901924 0.821991 0.054889 1.0000\n N N2 1.0 0.09807600000000002 0.178009 0.945111 1.0000\n N N3 1.0 0.40192400000000006 0.178009 0.445111 1.0000\n N N4 1.0 0.598076 0.8219910000000001 0.554889 1.0000\n O O1 1.0 0.9700090000000001 0.698115 0.536475 1.0000\n O O2 1.0 0.029991000000000004 0.301885 0.463525 1.0000\n O O3 1.0 0.470009 0.30188499999999996 0.963525 1.0000\n O O4 1.0 0.529991 0.698115 0.036474999999999994 1.0000\n O O5 1.0 0.296639 0.41488400000000003 0.765121 1.0000\n O O6 1.0 0.703361 0.585116 0.23487899999999998 1.0000\n O O7 1.0 0.796639 0.5851160000000001 0.734879 1.0000\n O O8 1.0 0.203361 0.4148839999999999 0.265121 1.0000\n O O9 1.0 0.365363 0.6626230000000001 0.804424 1.0000\n O O10 1.0 0.634637 0.337377 0.195576 1.0000\n O O11 1.0 0.865363 0.337377 0.695576 1.0000\n O O12 1.0 0.134637 0.662623 0.30442399999999986 1.0000\n O O13 1.0 0.153546 0.9057519999999999 0.568202 1.0000\n O O14 1.0 0.846454 0.09424799999999997 0.43179799999999996 1.0000\n O O15 1.0 0.653546 0.09424799999999994 0.931798 1.0000\n O O16 1.0 0.346454 0.9057519999999999 0.06820199999999998 1.0000\n O O17 1.0 0.272751 0.6425289999999999 0.559634 1.0000\n O O18 1.0 0.727249 0.357471 0.440366 1.0000\n O O19 1.0 0.772751 0.3574709999999999 0.940366 1.0000\n O O20 1.0 0.22724900000000003 0.642529 0.059634 1.0000\n O O21 1.0 0.922595 0.8085879999999999 0.732137 1.0000\n O O22 1.0 0.077405 0.19141200000000003 0.26786299999999996 1.0000\n O O23 1.0 0.4225950000000001 0.191412 0.767863 1.0000\n O O24 1.0 0.577405 0.808588 0.23213699999999998 1.0000\n O O25 1.0 0.079554 0.586231 0.7704879999999997 1.0000\n O O26 1.0 0.9204460000000002 0.41376900000000005 0.229512 1.0000\n O O27 1.0 0.579554 0.413769 0.729512 1.0000\n O O28 1.0 0.420446 0.586231 0.270488 1.0000\n O O29 1.0 0.49727800000000005 0.9268970000000001 0.810745 1.0000\n O O30 1.0 0.502722 0.07310299999999999 0.189255 1.0000\n O O31 1.0 0.997278 0.07310300000000004 0.6892549999999997 1.0000\n O O32 1.0 0.0027220000000000005 0.9268970000000001 0.310745 1.0000\n O O33 1.0 0.17786 0.884971 0.837485 1.0000\n O O34 1.0 0.82214 0.11502900000000002 0.16251499999999994 1.0000\n O O35 1.0 0.67786 0.11502900000000002 0.6625149999999999 1.0000\n O O36 1.0 0.32214 0.884971 0.337485 1.0000\n Po Po1 1.0 0.22866092699999999 0.5150125309999999 0.280534532 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b858f1f-5168-4ae4-bcb5-af1a3cd15af2", "mp_id": "mp-1112206", "action_prompt": "Insert a Cf atom in the line between atoms at indices 2 and 6, and the inserted atom must be 1.27 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2GaHgI6\n_chemical_formula_sum \"K2 Ga1 Hg1 I6\"\n_cell_length_a 8.40003965\n_cell_length_b 8.40003965\n_cell_length_c 8.40003965\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n K K2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.757528 0.24247200000000002 0.24247199999999997 1.0000\n I I2 1.0 0.24247199999999994 0.242472 0.757528 1.0000\n I I3 1.0 0.24247199999999985 0.757528 0.757528 1.0000\n I I4 1.0 0.2424719999999999 0.7575280000000001 0.24247199999999997 1.0000\n I I5 1.0 0.7575279999999999 0.242472 0.757528 1.0000\n I I6 1.0 0.7575279999999998 0.7575280000000001 0.24247199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2GaHgI6Cf\n_chemical_formula_sum \"K2 Ga1 Hg1 I6 Cf1\"\n_cell_length_a 8.40003965\n_cell_length_b 8.40003965\n_cell_length_c 8.40003965\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n K K2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.757528 0.24247200000000002 0.24247199999999997 1.0000\n I I2 1.0 0.24247199999999994 0.242472 0.757528 1.0000\n I I3 1.0 0.24247199999999985 0.757528 0.757528 1.0000\n I I4 1.0 0.2424719999999999 0.7575280000000001 0.24247199999999997 1.0000\n I I5 1.0 0.7575279999999999 0.242472 0.757528 1.0000\n I I6 1.0 0.7575279999999998 0.7575280000000001 0.24247199999999997 1.0000\n Cf Cf1 1.0 0.024974615999999977 0.07802538399999999 0.07802538399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f133b927-9e17-4c30-a2ec-6d4055f3b90b", "mp_id": "mp-763659", "action_prompt": "Insert a Cd atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.38 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3V2Fe2O8\n_chemical_formula_sum \"Li3 V2 Fe2 O8\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3V2Fe2O8Cd\n_chemical_formula_sum \"Li3 V2 Fe2 O8 Cd1\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n Cd Cd1 1.0 0.37061369600000005 0.23865216 0.734832726 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f1fd938-f84a-4979-b0f2-0b3ce5a649cf", "mp_id": "mp-1033833", "action_prompt": "Insert a Cd atom in the line between atoms at indices 2 and 12, and the inserted atom must be 3.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRbMg6O7\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRbMg6O7Cd\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7 Cd1\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n Cd Cd1 1.0 0.3270750424599999 0.17350012398 0.50000032347 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a573668-8048-491e-a17b-c018a63b034a", "mp_id": "mp-1238696", "action_prompt": "Insert a Ac atom in the line between atoms at indices 14 and 82, and the inserted atom must be 2.02 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4H40S8N16O32\n_chemical_formula_sum \"Fe4 H40 S8 N16 O32\"\n_cell_length_a 8.51289682\n_cell_length_b 11.98523831\n_cell_length_c 9.362529659999998\n_cell_angle_alpha 89.0593966\n_cell_angle_beta 102.58209187\n_cell_angle_gamma 92.48701985999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49979400000000007 0.749973 0.249855 1.0000\n Fe Fe2 1.0 0.999904 0.500096 0.4997249999999999 1.0000\n Fe Fe3 1.0 0.999798 0.00012999999999999974 0.999867 1.0000\n Fe Fe4 1.0 0.500118 0.250004 0.749781 1.0000\n H H1 1.0 0.8708020000000001 0.355235 0.272642 1.0000\n H H2 1.0 0.370587 0.605785 0.022714 1.0000\n H H3 1.0 0.371136 0.104835 0.52275 1.0000\n H H4 1.0 0.870826 0.8552200000000001 0.7726939999999999 1.0000\n H H5 1.0 0.629362 0.894692 0.47742199999999996 1.0000\n H H6 1.0 0.128854 0.144797 0.227129 1.0000\n H H7 1.0 0.1294950000000001 0.644208 0.727375 1.0000\n H H8 1.0 0.629094 0.394355 0.9772080000000001 1.0000\n H H9 1.0 0.14405899999999996 0.123038 0.6269929999999999 1.0000\n H H10 1.0 0.6438660000000004 0.37281200000000003 0.37704 1.0000\n H H11 1.0 0.643779 0.872748 0.876984 1.0000\n H H12 1.0 0.143749 0.622572 0.127043 1.0000\n H H13 1.0 0.355913 0.12689 0.123137 1.0000\n H H14 1.0 0.8562390000000001 0.377142 0.8732469999999998 1.0000\n H H15 1.0 0.856221 0.877249 0.37291099999999994 1.0000\n H H16 1.0 0.356296 0.627473 0.622979 1.0000\n H H17 1.0 0.678872 0.242106 0.33039199999999996 1.0000\n H H18 1.0 0.179054 0.491947 0.080334 1.0000\n H H19 1.0 0.17867100000000008 0.992256 0.580271 1.0000\n H H20 1.0 0.6789470000000002 0.7420450000000001 0.8304549999999998 1.0000\n H H21 1.0 0.8211060000000002 0.007935 0.419537 1.0000\n H H22 1.0 0.321267 0.257708 0.169709 1.0000\n H H23 1.0 0.32101 0.75808 0.669712 1.0000\n H H24 1.0 0.821124 0.50783 0.919848 1.0000\n H H25 1.0 0.9596130000000002 0.284813 0.4184609999999999 1.0000\n H H26 1.0 0.45964299999999997 0.534804 0.167951 1.0000\n H H27 1.0 0.459498 0.034539 0.668849 1.0000\n H H28 1.0 0.9596460000000001 0.784851 0.918567 1.0000\n H H29 1.0 0.540415 0.9651300000000003 0.331692 1.0000\n H H30 1.0 0.04054100000000001 0.215506 0.08136699999999998 1.0000\n H H31 1.0 0.04037199999999999 0.715205 0.582183 1.0000\n H H32 1.0 0.540479 0.46524400000000005 0.831703 1.0000\n H H33 1.0 0.729497 0.282768 0.509874 1.0000\n H H34 1.0 0.22954100000000008 0.532573 0.259861 1.0000\n H H35 1.0 0.22928 0.032829 0.759792 1.0000\n H H36 1.0 0.72945 0.78279 0.009893 1.0000\n H H37 1.0 0.770412 0.967234 0.240079 1.0000\n H H38 1.0 0.27080999999999994 0.217046 0.9902189999999998 1.0000\n H H39 1.0 0.270433 0.7174450000000001 0.49019599999999997 1.0000\n H H40 1.0 0.770813 0.4672180000000001 0.74036 1.0000\n S S1 1.0 0.812448 0.105085 0.676096 1.0000\n S S2 1.0 0.31238400000000005 0.35497600000000007 0.42621 1.0000\n S S3 1.0 0.31238600000000005 0.8552210000000001 0.9264139999999998 1.0000\n S S4 1.0 0.8123400000000003 0.605156 0.176377 1.0000\n S S5 1.0 0.687441 0.145018 0.07371099999999998 1.0000\n S S6 1.0 0.187634 0.39480600000000005 0.823594 1.0000\n S S7 1.0 0.18760199999999994 0.895113 0.3235659999999999 1.0000\n S S8 1.0 0.687613 0.644818 0.573812 1.0000\n N N1 1.0 0.881903 0.348245 0.383943 1.0000\n N N2 1.0 0.381855 0.598291 0.133991 1.0000\n N N3 1.0 0.382019 0.098036 0.634066 1.0000\n N N4 1.0 0.881896 0.8482450000000001 0.8840099999999999 1.0000\n N N5 1.0 0.6181540000000001 0.901702 0.366113 1.0000\n N N6 1.0 0.11793200000000001 0.151908 0.11585 1.0000\n N N7 1.0 0.11817400000000002 0.651724 0.616107 1.0000\n N N8 1.0 0.618097 0.401726 0.8659519999999999 1.0000\n N N9 1.0 0.723884 0.309364 0.401554 1.0000\n N N10 1.0 0.223916 0.559201 0.151547 1.0000\n N N11 1.0 0.22382499999999997 0.059448 0.651505 1.0000\n N N12 1.0 0.723875 0.80935 0.9015699999999999 1.0000\n N N13 1.0 0.776112 0.940646 0.348407 1.0000\n N N14 1.0 0.276166 0.190474 0.098502 1.0000\n N N15 1.0 0.27610099999999993 0.6908330000000001 0.598502 1.0000\n N N16 1.0 0.7762220000000002 0.440586 0.848651 1.0000\n O O1 1.0 0.7242569999999999 0.21155900000000002 0.677823 1.0000\n O O2 1.0 0.22426400000000007 0.461451 0.428057 1.0000\n O O3 1.0 0.2241530000000001 0.9617050000000001 0.927941 1.0000\n O O4 1.0 0.7240350000000002 0.711592 0.178028 1.0000\n O O5 1.0 0.775609 0.038538 0.071919 1.0000\n O O6 1.0 0.27586499999999997 0.28833 0.8218999999999999 1.0000\n O O7 1.0 0.275661 0.7886150000000001 0.3216709999999999 1.0000\n O O8 1.0 0.7759200000000003 0.538381 0.572213 1.0000\n O O9 1.0 0.9435379999999993 0.100124 0.8114 1.0000\n O O10 1.0 0.443587 0.350003 0.561485 1.0000\n O O11 1.0 0.443167 0.850355 0.061934 1.0000\n O O12 1.0 0.943228 0.600348 0.31180499999999994 1.0000\n O O13 1.0 0.556409 0.150075 0.9383859999999999 1.0000\n O O14 1.0 0.05684100000000001 0.3998 0.688078 1.0000\n O O15 1.0 0.05660900000000001 0.9002250000000002 0.188194 1.0000\n O O16 1.0 0.556698 0.649655 0.438341 1.0000\n O O17 1.0 0.700164 0.006399000000000002 0.666821 1.0000\n O O18 1.0 0.200057 0.256323 0.417039 1.0000\n O O19 1.0 0.20008299999999998 0.756535 0.916973 1.0000\n O O20 1.0 0.700065 0.506454 0.166951 1.0000\n O O21 1.0 0.799785 0.243694 0.08306299999999998 1.0000\n O O22 1.0 0.299953 0.49349100000000007 0.83324 1.0000\n O O23 1.0 0.30006000000000005 0.993734 0.333041 1.0000\n O O24 1.0 0.7999120000000001 0.7435120000000001 0.583177 1.0000\n O O25 1.0 0.889036 0.11130300000000001 0.546387 1.0000\n O O26 1.0 0.388898 0.36115200000000003 0.296455 1.0000\n O O27 1.0 0.38931699999999997 0.861366 0.7968829999999999 1.0000\n O O28 1.0 0.889142 0.611351 0.046783 1.0000\n O O29 1.0 0.610825 0.138753 0.20339699999999994 1.0000\n O O30 1.0 0.11073099999999998 0.388532 0.953138 1.0000\n O O31 1.0 0.110887 0.888881 0.453174 1.0000\n O O32 1.0 0.6108800000000003 0.6386390000000001 0.703454 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4H40S8N16O32Ac\n_chemical_formula_sum \"Fe4 H40 S8 N16 O32 Ac1\"\n_cell_length_a 8.51289682\n_cell_length_b 11.98523831\n_cell_length_c 9.362529659999998\n_cell_angle_alpha 89.0593966\n_cell_angle_beta 102.58209187\n_cell_angle_gamma 92.48701985999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49979400000000007 0.749973 0.249855 1.0000\n Fe Fe2 1.0 0.999904 0.500096 0.4997249999999999 1.0000\n Fe Fe3 1.0 0.999798 0.00012999999999999974 0.999867 1.0000\n Fe Fe4 1.0 0.500118 0.250004 0.749781 1.0000\n H H1 1.0 0.8708020000000001 0.355235 0.272642 1.0000\n H H2 1.0 0.370587 0.605785 0.022714 1.0000\n H H3 1.0 0.371136 0.104835 0.52275 1.0000\n H H4 1.0 0.870826 0.8552200000000001 0.7726939999999999 1.0000\n H H5 1.0 0.629362 0.894692 0.47742199999999996 1.0000\n H H6 1.0 0.128854 0.144797 0.227129 1.0000\n H H7 1.0 0.1294950000000001 0.644208 0.727375 1.0000\n H H8 1.0 0.629094 0.394355 0.9772080000000001 1.0000\n H H9 1.0 0.14405899999999996 0.123038 0.6269929999999999 1.0000\n H H10 1.0 0.6438660000000004 0.37281200000000003 0.37704 1.0000\n H H11 1.0 0.643779 0.872748 0.876984 1.0000\n H H12 1.0 0.143749 0.622572 0.127043 1.0000\n H H13 1.0 0.355913 0.12689 0.123137 1.0000\n H H14 1.0 0.8562390000000001 0.377142 0.8732469999999998 1.0000\n H H15 1.0 0.856221 0.877249 0.37291099999999994 1.0000\n H H16 1.0 0.356296 0.627473 0.622979 1.0000\n H H17 1.0 0.678872 0.242106 0.33039199999999996 1.0000\n H H18 1.0 0.179054 0.491947 0.080334 1.0000\n H H19 1.0 0.17867100000000008 0.992256 0.580271 1.0000\n H H20 1.0 0.6789470000000002 0.7420450000000001 0.8304549999999998 1.0000\n H H21 1.0 0.8211060000000002 0.007935 0.419537 1.0000\n H H22 1.0 0.321267 0.257708 0.169709 1.0000\n H H23 1.0 0.32101 0.75808 0.669712 1.0000\n H H24 1.0 0.821124 0.50783 0.919848 1.0000\n H H25 1.0 0.9596130000000002 0.284813 0.4184609999999999 1.0000\n H H26 1.0 0.45964299999999997 0.534804 0.167951 1.0000\n H H27 1.0 0.459498 0.034539 0.668849 1.0000\n H H28 1.0 0.9596460000000001 0.784851 0.918567 1.0000\n H H29 1.0 0.540415 0.9651300000000003 0.331692 1.0000\n H H30 1.0 0.04054100000000001 0.215506 0.08136699999999998 1.0000\n H H31 1.0 0.04037199999999999 0.715205 0.582183 1.0000\n H H32 1.0 0.540479 0.46524400000000005 0.831703 1.0000\n H H33 1.0 0.729497 0.282768 0.509874 1.0000\n H H34 1.0 0.22954100000000008 0.532573 0.259861 1.0000\n H H35 1.0 0.22928 0.032829 0.759792 1.0000\n H H36 1.0 0.72945 0.78279 0.009893 1.0000\n H H37 1.0 0.770412 0.967234 0.240079 1.0000\n H H38 1.0 0.27080999999999994 0.217046 0.9902189999999998 1.0000\n H H39 1.0 0.270433 0.7174450000000001 0.49019599999999997 1.0000\n H H40 1.0 0.770813 0.4672180000000001 0.74036 1.0000\n S S1 1.0 0.812448 0.105085 0.676096 1.0000\n S S2 1.0 0.31238400000000005 0.35497600000000007 0.42621 1.0000\n S S3 1.0 0.31238600000000005 0.8552210000000001 0.9264139999999998 1.0000\n S S4 1.0 0.8123400000000003 0.605156 0.176377 1.0000\n S S5 1.0 0.687441 0.145018 0.07371099999999998 1.0000\n S S6 1.0 0.187634 0.39480600000000005 0.823594 1.0000\n S S7 1.0 0.18760199999999994 0.895113 0.3235659999999999 1.0000\n S S8 1.0 0.687613 0.644818 0.573812 1.0000\n N N1 1.0 0.881903 0.348245 0.383943 1.0000\n N N2 1.0 0.381855 0.598291 0.133991 1.0000\n N N3 1.0 0.382019 0.098036 0.634066 1.0000\n N N4 1.0 0.881896 0.8482450000000001 0.8840099999999999 1.0000\n N N5 1.0 0.6181540000000001 0.901702 0.366113 1.0000\n N N6 1.0 0.11793200000000001 0.151908 0.11585 1.0000\n N N7 1.0 0.11817400000000002 0.651724 0.616107 1.0000\n N N8 1.0 0.618097 0.401726 0.8659519999999999 1.0000\n N N9 1.0 0.723884 0.309364 0.401554 1.0000\n N N10 1.0 0.223916 0.559201 0.151547 1.0000\n N N11 1.0 0.22382499999999997 0.059448 0.651505 1.0000\n N N12 1.0 0.723875 0.80935 0.9015699999999999 1.0000\n N N13 1.0 0.776112 0.940646 0.348407 1.0000\n N N14 1.0 0.276166 0.190474 0.098502 1.0000\n N N15 1.0 0.27610099999999993 0.6908330000000001 0.598502 1.0000\n N N16 1.0 0.7762220000000002 0.440586 0.848651 1.0000\n O O1 1.0 0.7242569999999999 0.21155900000000002 0.677823 1.0000\n O O2 1.0 0.22426400000000007 0.461451 0.428057 1.0000\n O O3 1.0 0.2241530000000001 0.9617050000000001 0.927941 1.0000\n O O4 1.0 0.7240350000000002 0.711592 0.178028 1.0000\n O O5 1.0 0.775609 0.038538 0.071919 1.0000\n O O6 1.0 0.27586499999999997 0.28833 0.8218999999999999 1.0000\n O O7 1.0 0.275661 0.7886150000000001 0.3216709999999999 1.0000\n O O8 1.0 0.7759200000000003 0.538381 0.572213 1.0000\n O O9 1.0 0.9435379999999993 0.100124 0.8114 1.0000\n O O10 1.0 0.443587 0.350003 0.561485 1.0000\n O O11 1.0 0.443167 0.850355 0.061934 1.0000\n O O12 1.0 0.943228 0.600348 0.31180499999999994 1.0000\n O O13 1.0 0.556409 0.150075 0.9383859999999999 1.0000\n O O14 1.0 0.05684100000000001 0.3998 0.688078 1.0000\n O O15 1.0 0.05660900000000001 0.9002250000000002 0.188194 1.0000\n O O16 1.0 0.556698 0.649655 0.438341 1.0000\n O O17 1.0 0.700164 0.006399000000000002 0.666821 1.0000\n O O18 1.0 0.200057 0.256323 0.417039 1.0000\n O O19 1.0 0.20008299999999998 0.756535 0.916973 1.0000\n O O20 1.0 0.700065 0.506454 0.166951 1.0000\n O O21 1.0 0.799785 0.243694 0.08306299999999998 1.0000\n O O22 1.0 0.299953 0.49349100000000007 0.83324 1.0000\n O O23 1.0 0.30006000000000005 0.993734 0.333041 1.0000\n O O24 1.0 0.7999120000000001 0.7435120000000001 0.583177 1.0000\n O O25 1.0 0.889036 0.11130300000000001 0.546387 1.0000\n O O26 1.0 0.388898 0.36115200000000003 0.296455 1.0000\n O O27 1.0 0.38931699999999997 0.861366 0.7968829999999999 1.0000\n O O28 1.0 0.889142 0.611351 0.046783 1.0000\n O O29 1.0 0.610825 0.138753 0.20339699999999994 1.0000\n O O30 1.0 0.11073099999999998 0.388532 0.953138 1.0000\n O O31 1.0 0.110887 0.888881 0.453174 1.0000\n O O32 1.0 0.6108800000000003 0.6386390000000001 0.703454 1.0000\n Ac Ac1 1.0 0.48054574 0.8803866060000001 0.6855003799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83333489-cd7a-44bc-93c6-46276dc13896", "mp_id": "mp-1098369", "action_prompt": "Insert a V atom in the line between atoms at indices 39 and 37, and the inserted atom must be 1.61 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30TiCrO32\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30TiCrO32V\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32 V1\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n V V1 1.0 0.742281144 0.31099999999999994 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f42ced2-aafe-4c87-9775-0c261f17ae29", "mp_id": "mp-1212504", "action_prompt": "Insert a Rn atom in the line between atoms at indices 59 and 79, and the inserted atom must be 2.47 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36Rn\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36 Rn1\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n Rn Rn1 1.0 0.30808194299999997 0.712964769 0.56456096 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a15e5c2-236c-4b8c-80be-95b5f7007e04", "mp_id": "mp-755878", "action_prompt": "Insert a Cm atom in the line between atoms at indices 16 and 7, and the inserted atom must be 0.79 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6OF11\n_chemical_formula_sum \"Cu6 O1 F11\"\n_cell_length_a 5.54772546\n_cell_length_b 5.83613003\n_cell_length_c 6.94050569\n_cell_angle_alpha 76.19187362\n_cell_angle_beta 72.94332115\n_cell_angle_gamma 69.63346733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9993630600000001 0.0039552999999999975 0.99763658 1.0000\n Cu Cu2 1.0 0.98137289 0.98526717 0.49753975999999994 1.0000\n Cu Cu3 1.0 0.6713315199999998 0.6804514800000002 0.34106614 1.0000\n Cu Cu4 1.0 0.6656399899999998 0.66861956 0.82103155 1.0000\n Cu Cu5 1.0 0.33362205 0.33755323 0.17010034 1.0000\n Cu Cu6 1.0 0.32568188 0.33417912000000005 0.66617775 1.0000\n O O1 1.0 0.8045791799999998 0.7253020500000001 0.53945287 1.0000\n F F1 1.0 0.8916799100000005 0.93058475 0.7925275799999998 1.0000\n F F2 1.0 0.5707749900000002 0.59857373 0.12491613 1.0000\n F F3 1.0 0.35714064000000006 0.9531248200000001 0.8326347 1.0000\n F F4 1.0 0.31188091000000034 0.7183008000000001 0.50291883 1.0000\n F F5 1.0 0.9791202 0.38296324000000004 0.83915965 1.0000\n F F6 1.0 0.032460720000000005 0.61932725 0.16401833 1.0000\n F F7 1.0 0.6802840600000002 0.27527138 0.49761544 1.0000\n F F8 1.0 0.63982721 0.05743451000000001 0.16652335 1.0000\n F F9 1.0 0.43983666000000005 0.41264466000000005 0.872537 1.0000\n F F10 1.0 0.21563710000000008 0.24196718999999997 0.46440964 1.0000\n F F11 1.0 0.0997700300000001 0.07447777000000001 0.20973336 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6OF11Cm\n_chemical_formula_sum \"Cu6 O1 F11 Cm1\"\n_cell_length_a 5.54772546\n_cell_length_b 5.83613003\n_cell_length_c 6.94050569\n_cell_angle_alpha 76.19187362\n_cell_angle_beta 72.94332115\n_cell_angle_gamma 69.63346733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9993630600000001 0.0039552999999999975 0.99763658 1.0000\n Cu Cu2 1.0 0.98137289 0.98526717 0.49753975999999994 1.0000\n Cu Cu3 1.0 0.6713315199999998 0.6804514800000002 0.34106614 1.0000\n Cu Cu4 1.0 0.6656399899999998 0.66861956 0.82103155 1.0000\n Cu Cu5 1.0 0.33362205 0.33755323 0.17010034 1.0000\n Cu Cu6 1.0 0.32568188 0.33417912000000005 0.66617775 1.0000\n O O1 1.0 0.8045791799999998 0.7253020500000001 0.53945287 1.0000\n F F1 1.0 0.8916799100000005 0.93058475 0.7925275799999998 1.0000\n F F2 1.0 0.5707749900000002 0.59857373 0.12491613 1.0000\n F F3 1.0 0.35714064000000006 0.9531248200000001 0.8326347 1.0000\n F F4 1.0 0.31188091000000034 0.7183008000000001 0.50291883 1.0000\n F F5 1.0 0.9791202 0.38296324000000004 0.83915965 1.0000\n F F6 1.0 0.032460720000000005 0.61932725 0.16401833 1.0000\n F F7 1.0 0.6802840600000002 0.27527138 0.49761544 1.0000\n F F8 1.0 0.63982721 0.05743451000000001 0.16652335 1.0000\n F F9 1.0 0.43983666000000005 0.41264466000000005 0.872537 1.0000\n F F10 1.0 0.21563710000000008 0.24196718999999997 0.46440964 1.0000\n F F11 1.0 0.0997700300000001 0.07447777000000001 0.20973336 1.0000\n Cm Cm1 1.0 0.28729763786000007 0.31496065136 0.49919014164 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3258021-ce64-4995-8b4d-3e323b050bc8", "mp_id": "mp-1044845", "action_prompt": "Insert a B atom in the line between atoms at indices 17 and 22, and the inserted atom must be 4.27 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Al3Fe6F33\n_chemical_formula_sum \"Ba6 Al3 Fe6 F33\"\n_cell_length_a 7.44947064\n_cell_length_b 7.44947064\n_cell_length_c 14.536701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000565999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8724279999999998 0.85748 0.666009 1.0000\n Ba Ba2 1.0 0.5113869999999997 0.162632 0.7979919999999998 1.0000\n Ba Ba3 1.0 0.985052 0.12757199999999996 0.999343 1.0000\n Ba Ba4 1.0 0.8373679999999996 0.34875499999999987 0.464659 1.0000\n Ba Ba5 1.0 0.6512449999999996 0.48861299999999996 0.13132599999999997 1.0000\n Ba Ba6 1.0 0.14251999999999995 0.014947999999999996 0.332676 1.0000\n Al Al1 1.0 0.49794699999999975 0.6759769999999999 0.8742799999999997 1.0000\n Al Al2 1.0 0.178031 0.502053 0.207613 1.0000\n Al Al3 1.0 0.324023 0.821969 0.540946 1.0000\n Fe Fe1 1.0 0.9759419999999993 0.6602379999999998 0.8852159999999999 1.0000\n Fe Fe2 1.0 0.13433199999999995 0.4349149999999999 0.7241779999999997 1.0000\n Fe Fe3 1.0 0.5650849999999997 0.699417 0.390844 1.0000\n Fe Fe4 1.0 0.684296 0.024058 0.2185489999999999 1.0000\n Fe Fe5 1.0 0.30058299999999993 0.865668 0.05751099999999998 1.0000\n Fe Fe6 1.0 0.339762 0.315704 0.551883 1.0000\n F F1 1.0 0.9903989999999995 0.746417 0.02377699999999999 1.0000\n F F2 1.0 0.8358899999999997 0.362822 0.9241759999999999 1.0000\n F F3 1.0 0.756017 0.009600999999999998 0.3571099999999998 1.0000\n F F4 1.0 0.422565 0.087191 0.4952329999999998 1.0000\n F F5 1.0 0.8657509999999999 0.9066349999999996 0.179648 1.0000\n F F6 1.0 0.243677 0.298329 0.19077 1.0000\n F F7 1.0 0.912809 0.335374 0.1618989999999999 1.0000\n F F8 1.0 0.7016709999999999 0.9453479999999997 0.8574369999999997 1.0000\n F F9 1.0 0.040884 0.134249 0.512982 1.0000\n F F10 1.0 0.611131 0.014532999999999996 0.080682 1.0000\n F F11 1.0 0.6646259999999999 0.5774349999999999 0.8285659999999997 1.0000\n F F12 1.0 0.2535829999999999 0.24398299999999995 0.6904429999999997 1.0000\n F F13 1.0 0.592638 0.6724989999999997 0.9857319999999997 1.0000\n F F14 1.0 0.35789800000000005 0.154782 0.02517699999999999 1.0000\n F F15 1.0 0.07986199999999989 0.40736199999999984 0.319065 1.0000\n F F16 1.0 0.6371779999999997 0.473067 0.590842 1.0000\n F F17 1.0 0.323225 0.779742 0.9127589999999997 1.0000\n F F18 1.0 0.403402 0.38886899999999996 0.414015 1.0000\n F F19 1.0 0.31487299999999996 0.7429269999999999 0.4186449999999998 1.0000\n F F20 1.0 0.3275009999999997 0.920138 0.652399 1.0000\n F F21 1.0 0.4280539999999999 0.6851269999999998 0.751978 1.0000\n F F22 1.0 0.845218 0.203116 0.6918429999999997 1.0000\n F F23 1.0 0.7968839999999997 0.6421019999999998 0.35850999999999983 1.0000\n F F24 1.0 0.456517 0.676775 0.24609199999999992 1.0000\n F F25 1.0 0.9854669999999999 0.596598 0.7473479999999997 1.0000\n F F26 1.0 0.09336500000000002 0.959116 0.846315 1.0000\n F F27 1.0 0.526933 0.16411 0.25750899999999993 1.0000\n F F28 1.0 0.2667629999999998 0.4152049999999998 0.8736979999999996 1.0000\n F F29 1.0 0.14844199999999985 0.7332369999999999 0.2070309999999999 1.0000\n F F30 1.0 0.257073 0.571946 0.085312 1.0000\n F F31 1.0 0.05465199999999998 0.756323 0.524103 1.0000\n F F32 1.0 0.220258 0.543483 0.5794249999999999 1.0000\n F F33 1.0 0.584795 0.8515579999999997 0.540365 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Al3Fe6F33B\n_chemical_formula_sum \"Ba6 Al3 Fe6 F33 B1\"\n_cell_length_a 7.44947064\n_cell_length_b 7.44947064\n_cell_length_c 14.536701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000565999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8724279999999998 0.85748 0.666009 1.0000\n Ba Ba2 1.0 0.5113869999999997 0.162632 0.7979919999999998 1.0000\n Ba Ba3 1.0 0.985052 0.12757199999999996 0.999343 1.0000\n Ba Ba4 1.0 0.8373679999999996 0.34875499999999987 0.464659 1.0000\n Ba Ba5 1.0 0.6512449999999996 0.48861299999999996 0.13132599999999997 1.0000\n Ba Ba6 1.0 0.14251999999999995 0.014947999999999996 0.332676 1.0000\n Al Al1 1.0 0.49794699999999975 0.6759769999999999 0.8742799999999997 1.0000\n Al Al2 1.0 0.178031 0.502053 0.207613 1.0000\n Al Al3 1.0 0.324023 0.821969 0.540946 1.0000\n Fe Fe1 1.0 0.9759419999999993 0.6602379999999998 0.8852159999999999 1.0000\n Fe Fe2 1.0 0.13433199999999995 0.4349149999999999 0.7241779999999997 1.0000\n Fe Fe3 1.0 0.5650849999999997 0.699417 0.390844 1.0000\n Fe Fe4 1.0 0.684296 0.024058 0.2185489999999999 1.0000\n Fe Fe5 1.0 0.30058299999999993 0.865668 0.05751099999999998 1.0000\n Fe Fe6 1.0 0.339762 0.315704 0.551883 1.0000\n F F1 1.0 0.9903989999999995 0.746417 0.02377699999999999 1.0000\n F F2 1.0 0.8358899999999997 0.362822 0.9241759999999999 1.0000\n F F3 1.0 0.756017 0.009600999999999998 0.3571099999999998 1.0000\n F F4 1.0 0.422565 0.087191 0.4952329999999998 1.0000\n F F5 1.0 0.8657509999999999 0.9066349999999996 0.179648 1.0000\n F F6 1.0 0.243677 0.298329 0.19077 1.0000\n F F7 1.0 0.912809 0.335374 0.1618989999999999 1.0000\n F F8 1.0 0.7016709999999999 0.9453479999999997 0.8574369999999997 1.0000\n F F9 1.0 0.040884 0.134249 0.512982 1.0000\n F F10 1.0 0.611131 0.014532999999999996 0.080682 1.0000\n F F11 1.0 0.6646259999999999 0.5774349999999999 0.8285659999999997 1.0000\n F F12 1.0 0.2535829999999999 0.24398299999999995 0.6904429999999997 1.0000\n F F13 1.0 0.592638 0.6724989999999997 0.9857319999999997 1.0000\n F F14 1.0 0.35789800000000005 0.154782 0.02517699999999999 1.0000\n F F15 1.0 0.07986199999999989 0.40736199999999984 0.319065 1.0000\n F F16 1.0 0.6371779999999997 0.473067 0.590842 1.0000\n F F17 1.0 0.323225 0.779742 0.9127589999999997 1.0000\n F F18 1.0 0.403402 0.38886899999999996 0.414015 1.0000\n F F19 1.0 0.31487299999999996 0.7429269999999999 0.4186449999999998 1.0000\n F F20 1.0 0.3275009999999997 0.920138 0.652399 1.0000\n F F21 1.0 0.4280539999999999 0.6851269999999998 0.751978 1.0000\n F F22 1.0 0.845218 0.203116 0.6918429999999997 1.0000\n F F23 1.0 0.7968839999999997 0.6421019999999998 0.35850999999999983 1.0000\n F F24 1.0 0.456517 0.676775 0.24609199999999992 1.0000\n F F25 1.0 0.9854669999999999 0.596598 0.7473479999999997 1.0000\n F F26 1.0 0.09336500000000002 0.959116 0.846315 1.0000\n F F27 1.0 0.526933 0.16411 0.25750899999999993 1.0000\n F F28 1.0 0.2667629999999998 0.4152049999999998 0.8736979999999996 1.0000\n F F29 1.0 0.14844199999999985 0.7332369999999999 0.2070309999999999 1.0000\n F F30 1.0 0.257073 0.571946 0.085312 1.0000\n F F31 1.0 0.05465199999999998 0.756323 0.524103 1.0000\n F F32 1.0 0.220258 0.543483 0.5794249999999999 1.0000\n F F33 1.0 0.584795 0.8515579999999997 0.540365 1.0000\n B B1 1.0 0.7333003719999999 0.4007432459999999 0.5662466859999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0b9737b-c99d-4c0b-914b-95f40d33316c", "mp_id": "mp-1221954", "action_prompt": "Insert a Be atom in the line between atoms at indices 1 and 4, and the inserted atom must be 4.53 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi2ZnO6\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi2ZnO6Be\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6 Be1\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n Be Be1 1.0 0.7173625040000001 0.20075047999999995 0.440995412 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5426ce64-5d77-4f3f-b852-47d3597321e6", "mp_id": "mp-2231016", "action_prompt": "Insert a Pu atom in the line between atoms at indices 1 and 13, and the inserted atom must be 0.94 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O7F5\n_chemical_formula_sum \"Mg1 Fe6 O7 F5\"\n_cell_length_a 5.23093221\n_cell_length_b 5.189853770000001\n_cell_length_c 8.8565157\n_cell_angle_alpha 86.86399567999999\n_cell_angle_beta 92.12704567999998\n_cell_angle_gamma 102.35678537999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9482126599999998 0.47172348 0.6524113500000002 1.0000\n Fe Fe1 1.0 0.9692342399999999 0.02266166 0.02105057 1.0000\n Fe Fe2 1.0 0.03746902 0.027255359999999992 0.34676496 1.0000\n Fe Fe3 1.0 0.03042466999999989 0.9860993099999998 0.67318386 1.0000\n Fe Fe4 1.0 0.57081785 0.40219112000000007 0.16379176 1.0000\n Fe Fe5 1.0 0.46468167 0.53906341 0.8465137800000003 1.0000\n Fe Fe6 1.0 0.43038408 0.57753887 0.4972352 1.0000\n O O1 1.0 0.16244847999999998 0.7807994399999999 0.5050444700000002 1.0000\n O O2 1.0 0.31891356 0.267773 0.9997856100000001 1.0000\n O O3 1.0 0.34269812 0.31532241 0.34043643 1.0000\n O O4 1.0 0.2788782899999999 0.3379214399999999 0.67088922 1.0000\n O O5 1.0 0.7002285199999999 0.69114813 0.00857496 1.0000\n O O6 1.0 0.69232296 0.69180855 0.66946413 1.0000\n O O7 1.0 0.8346887699999999 0.18925660000000002 0.17911228000000007 1.0000\n F F1 1.0 0.15209820000000002 0.8392203900000001 0.18258981000000007 1.0000\n F F2 1.0 0.17984456000000001 0.7455961800000003 0.83725163 1.0000\n F F3 1.0 0.70159402 0.71895942 0.34086767 1.0000\n F F4 1.0 0.83135875 0.19724156 0.82984135 1.0000\n F F5 1.0 0.8398085899999999 0.19841668 0.4994789700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O7F5Pu\n_chemical_formula_sum \"Mg1 Fe6 O7 F5 Pu1\"\n_cell_length_a 5.23093221\n_cell_length_b 5.189853770000001\n_cell_length_c 8.8565157\n_cell_angle_alpha 86.86399567999999\n_cell_angle_beta 92.12704567999998\n_cell_angle_gamma 102.35678537999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9482126599999998 0.47172348 0.6524113500000002 1.0000\n Fe Fe1 1.0 0.9692342399999999 0.02266166 0.02105057 1.0000\n Fe Fe2 1.0 0.03746902 0.027255359999999992 0.34676496 1.0000\n Fe Fe3 1.0 0.03042466999999989 0.9860993099999998 0.67318386 1.0000\n Fe Fe4 1.0 0.57081785 0.40219112000000007 0.16379176 1.0000\n Fe Fe5 1.0 0.46468167 0.53906341 0.8465137800000003 1.0000\n Fe Fe6 1.0 0.43038408 0.57753887 0.4972352 1.0000\n O O1 1.0 0.16244847999999998 0.7807994399999999 0.5050444700000002 1.0000\n O O2 1.0 0.31891356 0.267773 0.9997856100000001 1.0000\n O O3 1.0 0.34269812 0.31532241 0.34043643 1.0000\n O O4 1.0 0.2788782899999999 0.3379214399999999 0.67088922 1.0000\n O O5 1.0 0.7002285199999999 0.69114813 0.00857496 1.0000\n O O6 1.0 0.69232296 0.69180855 0.66946413 1.0000\n O O7 1.0 0.8346887699999999 0.18925660000000002 0.17911228000000007 1.0000\n F F1 1.0 0.15209820000000002 0.8392203900000001 0.18258981000000007 1.0000\n F F2 1.0 0.17984456000000001 0.7455961800000003 0.83725163 1.0000\n F F3 1.0 0.70159402 0.71895942 0.34086767 1.0000\n F F4 1.0 0.83135875 0.19724156 0.82984135 1.0000\n F F5 1.0 0.8398085899999999 0.19841668 0.4994789700000001 1.0000\n Pu Pu1 1.0 0.90303786876 0.10462637048 0.09881693132000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5fc00486-74ec-4974-8953-0146b63208c7", "mp_id": "mp-1105260", "action_prompt": "Insert a Kr atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.67 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2Kr\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2 Kr1\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n Kr Kr1 1.0 0.19417608800000002 0.194176088 0.21292096700000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15733e78-1a45-46f8-8e31-60f94eea408f", "mp_id": "mp-1173893", "action_prompt": "Insert a Ni atom in the line between atoms at indices 7 and 11, and the inserted atom must be 1.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8\n_chemical_formula_sum \"Li4 Mn2 Co2 O8\"\n_cell_length_a 2.920526\n_cell_length_b 6.60737649\n_cell_length_c 7.89451648\n_cell_angle_alpha 88.82980695\n_cell_angle_beta 100.65433203\n_cell_angle_gamma 77.23435797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24670399999999995 0.374281 0.8676789999999996 1.0000\n Li Li2 1.0 0.2467 0.874288 0.367678 1.0000\n Li Li3 1.0 0.752768 0.626471 0.132018 1.0000\n Li Li4 1.0 0.7527720000000002 0.126468 0.632026 1.0000\n Mn Mn1 1.0 0.4997099999999998 0.7501269999999999 0.7495629999999996 1.0000\n Mn Mn2 1.0 0.49983000000000005 0.249933 0.2496 1.0000\n Co Co1 1.0 1.0000000000132408e-06 0.499999 0.500004 1.0000\n Co Co2 1.0 1.799999999993422e-05 0.999978 1.3e-05 1.0000\n O O1 1.0 0.386797 0.537324 0.31085399999999996 1.0000\n O O2 1.0 0.38667200000000007 0.037485 0.810766 1.0000\n O O3 1.0 0.6147170000000002 0.46053199999999994 0.690003 1.0000\n O O4 1.0 0.614835 0.9603649999999998 0.190073 1.0000\n O O5 1.0 0.88733 0.310889 0.085412 1.0000\n O O6 1.0 0.8872790000000004 0.811013 0.58543 1.0000\n O O7 1.0 0.11190499999999971 0.690484 0.9144479999999997 1.0000\n O O8 1.0 0.11196099999999996 0.19036399999999995 0.4144309999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8Ni\n_chemical_formula_sum \"Li4 Mn2 Co2 O8 Ni1\"\n_cell_length_a 2.920526\n_cell_length_b 6.60737649\n_cell_length_c 7.89451648\n_cell_angle_alpha 88.82980695\n_cell_angle_beta 100.65433203\n_cell_angle_gamma 77.23435797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24670399999999995 0.374281 0.8676789999999996 1.0000\n Li Li2 1.0 0.2467 0.874288 0.367678 1.0000\n Li Li3 1.0 0.752768 0.626471 0.132018 1.0000\n Li Li4 1.0 0.7527720000000002 0.126468 0.632026 1.0000\n Mn Mn1 1.0 0.4997099999999998 0.7501269999999999 0.7495629999999996 1.0000\n Mn Mn2 1.0 0.49983000000000005 0.249933 0.2496 1.0000\n Co Co1 1.0 1.0000000000132408e-06 0.499999 0.500004 1.0000\n Co Co2 1.0 1.799999999993422e-05 0.999978 1.3e-05 1.0000\n O O1 1.0 0.386797 0.537324 0.31085399999999996 1.0000\n O O2 1.0 0.38667200000000007 0.037485 0.810766 1.0000\n O O3 1.0 0.6147170000000002 0.46053199999999994 0.690003 1.0000\n O O4 1.0 0.614835 0.9603649999999998 0.190073 1.0000\n O O5 1.0 0.88733 0.310889 0.085412 1.0000\n O O6 1.0 0.8872790000000004 0.811013 0.58543 1.0000\n O O7 1.0 0.11190499999999971 0.690484 0.9144479999999997 1.0000\n O O8 1.0 0.11196099999999996 0.19036399999999995 0.4144309999999999 1.0000\n Ni Ni1 1.0 0.4303899 0.9722488999999999 0.133055 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f0f882a-9d70-4df3-bb55-5237b8ff7fef", "mp_id": "mp-9563", "action_prompt": "Insert a Si atom in the line between atoms at indices 17 and 8, and the inserted atom must be 0.66 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Sb6\n_chemical_formula_sum \"Li12 Sb6\"\n_cell_length_a 7.95140499\n_cell_length_b 7.9514049899999995\n_cell_length_c 6.568351\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000822000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.291006 0.0 0.0 1.0000\n Li Li2 1.0 0.7089939999999997 0.708994 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.291006 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.291006 0.0 1.0000\n Li Li5 1.0 0.7089939999999997 0.708994 0.0 1.0000\n Li Li6 1.0 0.291006 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.6373209999999997 0.009891000000000004 0.25 1.0000\n Li Li8 1.0 0.37257 0.362679 0.25 1.0000\n Li Li9 1.0 0.9901089999999998 0.6274300000000002 0.25 1.0000\n Li Li10 1.0 0.6274299999999997 0.9901090000000003 0.75 1.0000\n Li Li11 1.0 0.3626789999999999 0.3725700000000001 0.75 1.0000\n Li Li12 1.0 0.009890999999999968 0.637321 0.75 1.0000\n Sb Sb1 1.0 0.0 0.0 0.25 1.0000\n Sb Sb2 1.0 0.0 0.0 0.75 1.0000\n Sb Sb3 1.0 0.3333330000000001 0.6666670000000002 0.02377200000000001 1.0000\n Sb Sb4 1.0 0.3333330000000001 0.6666670000000002 0.4762280000000001 1.0000\n Sb Sb5 1.0 0.666667 0.33333300000000005 0.976228 1.0000\n Sb Sb6 1.0 0.666667 0.33333300000000005 0.523772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Sb6Si\n_chemical_formula_sum \"Li12 Sb6 Si1\"\n_cell_length_a 7.95140499\n_cell_length_b 7.9514049899999995\n_cell_length_c 6.568351\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000822000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.291006 0.0 0.0 1.0000\n Li Li2 1.0 0.7089939999999997 0.708994 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.291006 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.291006 0.0 1.0000\n Li Li5 1.0 0.7089939999999997 0.708994 0.0 1.0000\n Li Li6 1.0 0.291006 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.6373209999999997 0.009891000000000004 0.25 1.0000\n Li Li8 1.0 0.37257 0.362679 0.25 1.0000\n Li Li9 1.0 0.9901089999999998 0.6274300000000002 0.25 1.0000\n Li Li10 1.0 0.6274299999999997 0.9901090000000003 0.75 1.0000\n Li Li11 1.0 0.3626789999999999 0.3725700000000001 0.75 1.0000\n Li Li12 1.0 0.009890999999999968 0.637321 0.75 1.0000\n Sb Sb1 1.0 0.0 0.0 0.25 1.0000\n Sb Sb2 1.0 0.0 0.0 0.75 1.0000\n Sb Sb3 1.0 0.3333330000000001 0.6666670000000002 0.02377200000000001 1.0000\n Sb Sb4 1.0 0.3333330000000001 0.6666670000000002 0.4762280000000001 1.0000\n Sb Sb5 1.0 0.666667 0.33333300000000005 0.976228 1.0000\n Sb Sb6 1.0 0.666667 0.33333300000000005 0.523772 1.0000\n Si Si1 1.0 0.737177356 0.39744614600000006 0.464089704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45762193-31c6-4e5f-81de-d236acc71ebe", "mp_id": "mp-707732", "action_prompt": "Insert a As atom in the line between atoms at indices 35 and 23, and the inserted atom must be 1.59 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4ZnP6H12O24\n_chemical_formula_sum \"Na4 Zn1 P6 H12 O24\"\n_cell_length_a 7.356004\n_cell_length_b 9.31164289\n_cell_length_c 9.54838386\n_cell_angle_alpha 65.6011162\n_cell_angle_beta 74.88099345\n_cell_angle_gamma 71.92320563999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.1377619999999999 0.671238 0.08829 1.0000\n Na Na2 1.0 0.8622379999999994 0.32876199999999994 0.9117100000000001 1.0000\n Na Na3 1.0 0.36569199999999996 0.28325799999999995 0.9636600000000001 1.0000\n Na Na4 1.0 0.634308 0.716742 0.03634000000000001 1.0000\n Zn Zn1 1.0 3.0185492683939716e-17 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.14626999999999998 0.630681 0.709795 1.0000\n P P2 1.0 0.8537299999999999 0.36931899999999995 0.2902050000000001 1.0000\n P P3 1.0 0.3055770000000001 0.7443879999999998 0.371755 1.0000\n P P4 1.0 0.694423 0.255612 0.628245 1.0000\n P P5 1.0 0.04196400000000002 0.06969799999999998 0.23618 1.0000\n P P6 1.0 0.9580359999999994 0.9303019999999999 0.76382 1.0000\n H H1 1.0 0.728889 0.033744 0.01144 1.0000\n H H2 1.0 0.2711109999999999 0.9662560000000001 0.9885600000000001 1.0000\n H H3 1.0 0.7074089999999998 0.08851699999999996 0.14825400000000008 1.0000\n H H4 1.0 0.29259100000000005 0.9114829999999999 0.851746 1.0000\n H H5 1.0 0.673694 0.708859 0.396351 1.0000\n H H6 1.0 0.32630600000000004 0.291141 0.603649 1.0000\n H H7 1.0 0.682573 0.7490259999999999 0.539373 1.0000\n H H8 1.0 0.31742699999999996 0.2509739999999999 0.460627 1.0000\n H H9 1.0 0.6826989999999998 0.637202 0.7533540000000001 1.0000\n H H10 1.0 0.317301 0.36279799999999995 0.24664600000000003 1.0000\n H H11 1.0 0.52357 0.39675599999999983 0.16512400000000008 1.0000\n H H12 1.0 0.47642999999999947 0.603244 0.8348760000000001 1.0000\n O O1 1.0 0.30528499999999986 0.685026 0.5579 1.0000\n O O2 1.0 0.694715 0.3149739999999999 0.4421 1.0000\n O O3 1.0 0.974913 0.792473 0.69204 1.0000\n O O4 1.0 0.02508700000000001 0.2075269999999999 0.3079600000000001 1.0000\n O O5 1.0 0.24120699999999992 0.580667 0.848999 1.0000\n O O6 1.0 0.7587929999999999 0.419333 0.151001 1.0000\n O O7 1.0 0.05544900000000002 0.509202 0.70248 1.0000\n O O8 1.0 0.9445509999999999 0.490798 0.29752 1.0000\n O O9 1.0 0.21104699999999996 0.9359419999999999 0.331607 1.0000\n O O10 1.0 0.788953 0.06405800000000003 0.668393 1.0000\n O O11 1.0 0.18001200000000006 0.664195 0.340422 1.0000\n O O12 1.0 0.8199879999999999 0.335805 0.659578 1.0000\n O O13 1.0 0.513494 0.724999 0.298146 1.0000\n O O14 1.0 0.48650599999999994 0.275001 0.701854 1.0000\n O O15 1.0 0.12601000000000004 0.134899 0.066139 1.0000\n O O16 1.0 0.8739900000000002 0.8651009999999999 0.933861 1.0000\n O O17 1.0 0.14285400000000006 0.9835979999999999 0.717231 1.0000\n O O18 1.0 0.857146 0.016402 0.282769 1.0000\n O O19 1.0 0.34172099999999994 0.876805 0.951704 1.0000\n O O20 1.0 0.658279 0.12319499999999999 0.048296 1.0000\n O O21 1.0 0.7592980000000001 0.6911779999999998 0.471406 1.0000\n O O22 1.0 0.24070199999999997 0.3088219999999999 0.5285940000000002 1.0000\n O O23 1.0 0.394118 0.4037049999999999 0.145844 1.0000\n O O24 1.0 0.6058819999999999 0.5962949999999998 0.8541560000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4ZnP6H12O24As\n_chemical_formula_sum \"Na4 Zn1 P6 H12 O24 As1\"\n_cell_length_a 7.356004\n_cell_length_b 9.31164289\n_cell_length_c 9.54838386\n_cell_angle_alpha 65.6011162\n_cell_angle_beta 74.88099345\n_cell_angle_gamma 71.92320563999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.1377619999999999 0.671238 0.08829 1.0000\n Na Na2 1.0 0.8622379999999994 0.32876199999999994 0.9117100000000001 1.0000\n Na Na3 1.0 0.36569199999999996 0.28325799999999995 0.9636600000000001 1.0000\n Na Na4 1.0 0.634308 0.716742 0.03634000000000001 1.0000\n Zn Zn1 1.0 3.0185492683939716e-17 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.14626999999999998 0.630681 0.709795 1.0000\n P P2 1.0 0.8537299999999999 0.36931899999999995 0.2902050000000001 1.0000\n P P3 1.0 0.3055770000000001 0.7443879999999998 0.371755 1.0000\n P P4 1.0 0.694423 0.255612 0.628245 1.0000\n P P5 1.0 0.04196400000000002 0.06969799999999998 0.23618 1.0000\n P P6 1.0 0.9580359999999994 0.9303019999999999 0.76382 1.0000\n H H1 1.0 0.728889 0.033744 0.01144 1.0000\n H H2 1.0 0.2711109999999999 0.9662560000000001 0.9885600000000001 1.0000\n H H3 1.0 0.7074089999999998 0.08851699999999996 0.14825400000000008 1.0000\n H H4 1.0 0.29259100000000005 0.9114829999999999 0.851746 1.0000\n H H5 1.0 0.673694 0.708859 0.396351 1.0000\n H H6 1.0 0.32630600000000004 0.291141 0.603649 1.0000\n H H7 1.0 0.682573 0.7490259999999999 0.539373 1.0000\n H H8 1.0 0.31742699999999996 0.2509739999999999 0.460627 1.0000\n H H9 1.0 0.6826989999999998 0.637202 0.7533540000000001 1.0000\n H H10 1.0 0.317301 0.36279799999999995 0.24664600000000003 1.0000\n H H11 1.0 0.52357 0.39675599999999983 0.16512400000000008 1.0000\n H H12 1.0 0.47642999999999947 0.603244 0.8348760000000001 1.0000\n O O1 1.0 0.30528499999999986 0.685026 0.5579 1.0000\n O O2 1.0 0.694715 0.3149739999999999 0.4421 1.0000\n O O3 1.0 0.974913 0.792473 0.69204 1.0000\n O O4 1.0 0.02508700000000001 0.2075269999999999 0.3079600000000001 1.0000\n O O5 1.0 0.24120699999999992 0.580667 0.848999 1.0000\n O O6 1.0 0.7587929999999999 0.419333 0.151001 1.0000\n O O7 1.0 0.05544900000000002 0.509202 0.70248 1.0000\n O O8 1.0 0.9445509999999999 0.490798 0.29752 1.0000\n O O9 1.0 0.21104699999999996 0.9359419999999999 0.331607 1.0000\n O O10 1.0 0.788953 0.06405800000000003 0.668393 1.0000\n O O11 1.0 0.18001200000000006 0.664195 0.340422 1.0000\n O O12 1.0 0.8199879999999999 0.335805 0.659578 1.0000\n O O13 1.0 0.513494 0.724999 0.298146 1.0000\n O O14 1.0 0.48650599999999994 0.275001 0.701854 1.0000\n O O15 1.0 0.12601000000000004 0.134899 0.066139 1.0000\n O O16 1.0 0.8739900000000002 0.8651009999999999 0.933861 1.0000\n O O17 1.0 0.14285400000000006 0.9835979999999999 0.717231 1.0000\n O O18 1.0 0.857146 0.016402 0.282769 1.0000\n O O19 1.0 0.34172099999999994 0.876805 0.951704 1.0000\n O O20 1.0 0.658279 0.12319499999999999 0.048296 1.0000\n O O21 1.0 0.7592980000000001 0.6911779999999998 0.471406 1.0000\n O O22 1.0 0.24070199999999997 0.3088219999999999 0.5285940000000002 1.0000\n O O23 1.0 0.394118 0.4037049999999999 0.145844 1.0000\n O O24 1.0 0.6058819999999999 0.5962949999999998 0.8541560000000004 1.0000\n As As1 1.0 0.3810730759999999 0.6995761719999999 0.463349544 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0337cfd1-ee8d-4c69-85b5-301e56902d63", "mp_id": "mp-1403373", "action_prompt": "Insert a Mn atom in the line between atoms at indices 4 and 1, and the inserted atom must be 2.01 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2ZnSbO6\n_chemical_formula_sum \"La2 Zn1 Sb1 O6\"\n_cell_length_a 5.77686642\n_cell_length_b 5.77686642\n_cell_length_c 5.776866339999999\n_cell_angle_alpha 61.07135203000001\n_cell_angle_beta 61.07135203000001\n_cell_angle_gamma 61.07135029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.7503870000000001 0.7503869999999999 0.750387 1.0000\n La La2 1.0 0.24961300000000006 0.249613 0.249613 1.0000\n Zn Zn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7527929999999999 0.34592199999999995 0.153249 1.0000\n O O2 1.0 0.15324899999999997 0.7527930000000002 0.34592199999999995 1.0000\n O O3 1.0 0.345922 0.15324900000000005 0.752793 1.0000\n O O4 1.0 0.24720699999999993 0.6540780000000002 0.8467509999999999 1.0000\n O O5 1.0 0.654078 0.8467510000000001 0.24720699999999998 1.0000\n O O6 1.0 0.8467510000000001 0.24720700000000004 0.654078 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2ZnSbO6Mn\n_chemical_formula_sum \"La2 Zn1 Sb1 O6 Mn1\"\n_cell_length_a 5.77686642\n_cell_length_b 5.77686642\n_cell_length_c 5.776866339999999\n_cell_angle_alpha 61.07135203000001\n_cell_angle_beta 61.07135203000001\n_cell_angle_gamma 61.07135029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.7503870000000001 0.7503869999999999 0.750387 1.0000\n La La2 1.0 0.24961300000000006 0.249613 0.249613 1.0000\n Zn Zn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7527929999999999 0.34592199999999995 0.153249 1.0000\n O O2 1.0 0.15324899999999997 0.7527930000000002 0.34592199999999995 1.0000\n O O3 1.0 0.345922 0.15324900000000005 0.752793 1.0000\n O O4 1.0 0.24720699999999993 0.6540780000000002 0.8467509999999999 1.0000\n O O5 1.0 0.654078 0.8467510000000001 0.24720699999999998 1.0000\n O O6 1.0 0.8467510000000001 0.24720700000000004 0.654078 1.0000\n Mn Mn1 1.0 0.4106306000000001 0.28043187999999997 0.21877652000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b30137b7-d3cd-448d-86de-2d4cf1a9904d", "mp_id": "mp-1517143", "action_prompt": "Insert a Rb atom in the line between atoms at indices 17 and 8, and the inserted atom must be 2.47 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Nd2Eu2Sb2O12\n_chemical_formula_sum \"Ca2 Nd2 Eu2 Sb2 O12\"\n_cell_length_a 5.80313197\n_cell_length_b 5.97664008\n_cell_length_c 8.35689443\n_cell_angle_alpha 89.58348116000002\n_cell_angle_beta 90.56943828000001\n_cell_angle_gamma 89.91174734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.51393193 0.54978081 0.24628271 1.0000\n Ca Ca2 1.0 0.4860680700000001 0.45021919 0.75371729 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Nd Nd2 1.0 0.49999999999999994 5.805019243568364e-19 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.9862049600000002 0.05165654 0.25108631 1.0000\n Eu Eu2 1.0 0.013795039999999995 0.9483434600000002 0.7489136899999996 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb2 1.0 7.473220861358454e-19 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.21876197 0.18344327000000002 0.94522221 1.0000\n O O2 1.0 0.28132503 0.6796417900000001 0.56423517 1.0000\n O O3 1.0 0.78123803 0.8165567299999998 0.05477779 1.0000\n O O4 1.0 0.7186749700000001 0.32035821 0.43576482999999994 1.0000\n O O5 1.0 0.3285689500000001 0.71565491 0.93618266 1.0000\n O O6 1.0 0.17268053 0.21605732000000002 0.55894626 1.0000\n O O7 1.0 0.67143105 0.28434509 0.06381734 1.0000\n O O8 1.0 0.8273194700000001 0.78394268 0.4410537399999999 1.0000\n O O9 1.0 0.39346796 0.94598727 0.22863917 1.0000\n O O10 1.0 0.11966185999999998 0.46330722 0.27229279 1.0000\n O O11 1.0 0.60653204 0.05401273 0.77136083 1.0000\n O O12 1.0 0.88033814 0.53669278 0.72770721 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Nd2Eu2Sb2O12Rb\n_chemical_formula_sum \"Ca2 Nd2 Eu2 Sb2 O12 Rb1\"\n_cell_length_a 5.80313197\n_cell_length_b 5.97664008\n_cell_length_c 8.35689443\n_cell_angle_alpha 89.58348116000002\n_cell_angle_beta 90.56943828000001\n_cell_angle_gamma 89.91174734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.51393193 0.54978081 0.24628271 1.0000\n Ca Ca2 1.0 0.4860680700000001 0.45021919 0.75371729 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Nd Nd2 1.0 0.49999999999999994 5.805019243568364e-19 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.9862049600000002 0.05165654 0.25108631 1.0000\n Eu Eu2 1.0 0.013795039999999995 0.9483434600000002 0.7489136899999996 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb2 1.0 7.473220861358454e-19 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.21876197 0.18344327000000002 0.94522221 1.0000\n O O2 1.0 0.28132503 0.6796417900000001 0.56423517 1.0000\n O O3 1.0 0.78123803 0.8165567299999998 0.05477779 1.0000\n O O4 1.0 0.7186749700000001 0.32035821 0.43576482999999994 1.0000\n O O5 1.0 0.3285689500000001 0.71565491 0.93618266 1.0000\n O O6 1.0 0.17268053 0.21605732000000002 0.55894626 1.0000\n O O7 1.0 0.67143105 0.28434509 0.06381734 1.0000\n O O8 1.0 0.8273194700000001 0.78394268 0.4410537399999999 1.0000\n O O9 1.0 0.39346796 0.94598727 0.22863917 1.0000\n O O10 1.0 0.11966185999999998 0.46330722 0.27229279 1.0000\n O O11 1.0 0.60653204 0.05401273 0.77136083 1.0000\n O O12 1.0 0.88033814 0.53669278 0.72770721 1.0000\n Rb Rb1 1.0 0.16138300631000002 0.34548449705 0.5555960758199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a40ddc1a-e311-4259-98f4-c1a58431b644", "mp_id": "mp-752925", "action_prompt": "Insert a Hg atom in the line between atoms at indices 4 and 6, and the inserted atom must be 5.07 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Si2O8\n_chemical_formula_sum \"Li2 Fe2 Si2 O8\"\n_cell_length_a 4.539481\n_cell_length_b 8.599942\n_cell_length_c 4.539481999999999\n_cell_angle_alpha 90.00000666000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00000666000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.75 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si1 1.0 9.329623224045879e-23 0.9999990000000001 0.0 1.0000\n Si Si2 1.0 0.4999999999999999 0.500001 0.49999999999999994 1.0000\n O O1 1.0 0.23817599999999997 0.108297 0.18315800000000002 1.0000\n O O2 1.0 0.7381749999999999 0.608294 0.683159 1.0000\n O O3 1.0 0.316841 0.391703 0.738176 1.0000\n O O4 1.0 0.816841 0.891706 0.238175 1.0000\n O O5 1.0 0.761824 0.108297 0.8168410000000003 1.0000\n O O6 1.0 0.261825 0.608294 0.31684 1.0000\n O O7 1.0 0.683158 0.391703 0.261824 1.0000\n O O8 1.0 0.183159 0.891706 0.761825 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Si2O8Hg\n_chemical_formula_sum \"Li2 Fe2 Si2 O8 Hg1\"\n_cell_length_a 4.539481\n_cell_length_b 8.599942\n_cell_length_c 4.539481999999999\n_cell_angle_alpha 90.00000666000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00000666000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.75 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si1 1.0 9.329623224045879e-23 0.9999990000000001 0.0 1.0000\n Si Si2 1.0 0.4999999999999999 0.500001 0.49999999999999994 1.0000\n O O1 1.0 0.23817599999999997 0.108297 0.18315800000000002 1.0000\n O O2 1.0 0.7381749999999999 0.608294 0.683159 1.0000\n O O3 1.0 0.316841 0.391703 0.738176 1.0000\n O O4 1.0 0.816841 0.891706 0.238175 1.0000\n O O5 1.0 0.761824 0.108297 0.8168410000000003 1.0000\n O O6 1.0 0.261825 0.608294 0.31684 1.0000\n O O7 1.0 0.683158 0.391703 0.261824 1.0000\n O O8 1.0 0.183159 0.891706 0.761825 1.0000\n Hg Hg1 1.0 0.15505257599999997 0.419500998 0.11923585800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0fd5f0a5-b6d0-476b-9341-c62f70ed7df6", "mp_id": "mp-27013", "action_prompt": "Insert a S atom in the line between atoms at indices 76 and 12, and the inserted atom must be 9.25 angstrom from atom at 76 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li18V6P16O58\n_chemical_formula_sum \"Li18 V6 P16 O58\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li18V6P16O58S\n_chemical_formula_sum \"Li18 V6 P16 O58 S1\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n S S1 1.0 0.676625628 0.095793374 0.22126232199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35521e2a-6a69-4661-9c5e-816a01c78c0e", "mp_id": "mp-504385", "action_prompt": "Insert a Po atom in the line between atoms at indices 34 and 70, and the inserted atom must be 2.94 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe8P12O48\n_chemical_formula_sum \"Li12 Fe8 P12 O48\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe8P12O48Po\n_chemical_formula_sum \"Li12 Fe8 P12 O48 Po1\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n Po Po1 1.0 0.65897496 0.4343659000000001 0.5870683800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a1d2815-b324-4cea-995e-13b5e8a5e9d2", "mp_id": "mp-1212483", "action_prompt": "Insert a Ge atom in the line between atoms at indices 7 and 44, and the inserted atom must be 0.99 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28Ge\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28 Ge1\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n Ge Ge1 1.0 0.307636225 0.7717000940000003 0.485965135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd655482-d8aa-4de3-a337-f04dd3cd6c23", "mp_id": "mp-613", "action_prompt": "Insert a Ho atom in the line between atoms at indices 5 and 6, and the inserted atom must be 0.64 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Pd6\n_chemical_formula_sum \"Te4 Pd6\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Pd6Ho\n_chemical_formula_sum \"Te4 Pd6 Ho1\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n Ho Ho1 1.0 0.5059950840499999 0.1509883071 0.2247511615199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd0d7a05-b6be-4ea5-a88d-a60ff2a7f943", "mp_id": "mp-2217356", "action_prompt": "Insert a Bh atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.69 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgBiO6\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgBiO6Bh\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6 Bh1\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n Bh Bh1 1.0 0.24784971768 0.7737446885600001 0.64785435784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de9fcdfe-a777-446a-aeca-4558eb13a1c0", "mp_id": "mp-1044828", "action_prompt": "Insert a Fe atom in the line between atoms at indices 6 and 26, and the inserted atom must be 0.60 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Sn12O24\n_chemical_formula_sum \"Ca6 Sn12 O24\"\n_cell_length_a 6.90739232\n_cell_length_b 6.9073923200000005\n_cell_length_c 16.91513194\n_cell_angle_alpha 89.50690369\n_cell_angle_beta 89.50690369\n_cell_angle_gamma 56.98103381\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16918999999999998 0.16919000000000003 0.9559690000000001 1.0000\n Ca Ca2 1.0 0.4860569999999999 0.4860570000000001 0.6161490000000002 1.0000\n Ca Ca3 1.0 0.4859719999999998 0.485972 0.003598 1.0000\n Ca Ca4 1.0 0.8340679999999997 0.834068 0.3005590000000001 1.0000\n Ca Ca5 1.0 0.17647600000000002 0.176476 0.709601 1.0000\n Ca Ca6 1.0 0.504171 0.504171 0.370778 1.0000\n Sn Sn1 1.0 0.1721529999999999 0.666862 0.832227 1.0000\n Sn Sn2 1.0 0.659078 0.659078 0.8397260000000003 1.0000\n Sn Sn3 1.0 0.4931469999999999 0.9959290000000001 0.49764800000000003 1.0000\n Sn Sn4 1.0 0.6668619999999996 0.17215300000000006 0.832227 1.0000\n Sn Sn5 1.0 0.8298329999999998 0.829833 0.675744 1.0000\n Sn Sn6 1.0 0.9830689999999996 0.9830690000000001 0.49673400000000006 1.0000\n Sn Sn7 1.0 0.8303529999999997 0.312955 0.168636 1.0000\n Sn Sn8 1.0 0.9959289999999996 0.49314700000000006 0.49764800000000003 1.0000\n Sn Sn9 1.0 0.312955 0.830353 0.168636 1.0000\n Sn Sn10 1.0 0.17397599999999994 0.173976 0.334563 1.0000\n Sn Sn11 1.0 0.326858 0.326858 0.171067 1.0000\n Sn Sn12 1.0 0.8159839999999999 0.8159840000000002 0.050277 1.0000\n O O1 1.0 0.35051800000000005 0.350518 0.899991 1.0000\n O O2 1.0 0.4883009999999998 0.488301 0.761423 1.0000\n O O3 1.0 0.316826 0.797126 0.90679 1.0000\n O O4 1.0 0.797126 0.316826 0.90679 1.0000\n O O5 1.0 0.5303079999999999 0.03662800000000001 0.7569820000000004 1.0000\n O O6 1.0 0.662875 0.662875 0.556789 1.0000\n O O7 1.0 0.03662800000000001 0.530308 0.7569820000000004 1.0000\n O O8 1.0 0.851578 0.851578 0.889836 1.0000\n O O9 1.0 0.6437059999999998 0.146043 0.556315 1.0000\n O O10 1.0 0.8244529999999999 0.824453 0.436403 1.0000\n O O11 1.0 0.986543 0.9865430000000001 0.755067 1.0000\n O O12 1.0 0.146043 0.643706 0.556315 1.0000\n O O13 1.0 0.8780339999999996 0.3801 0.408563 1.0000\n O O14 1.0 0.014930000000000002 0.01493 0.298176 1.0000\n O O15 1.0 0.38009999999999977 0.878034 0.408563 1.0000\n O O16 1.0 0.193934 0.193934 0.571658 1.0000\n O O17 1.0 0.21135900000000002 0.211359 0.082549 1.0000\n O O18 1.0 0.054710999999999926 0.4632180000000001 0.25657 1.0000\n O O19 1.0 0.310231 0.310231 0.421578 1.0000\n O O20 1.0 0.46321799999999985 0.05471100000000001 0.25657 1.0000\n O O21 1.0 0.17636100000000002 0.6432 0.102991 1.0000\n O O22 1.0 0.4826949999999997 0.48269500000000004 0.23579 1.0000\n O O23 1.0 0.6432 0.17636100000000002 0.102991 1.0000\n O O24 1.0 0.6396090000000001 0.639609 0.09251900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Sn12O24Fe\n_chemical_formula_sum \"Ca6 Sn12 O24 Fe1\"\n_cell_length_a 6.90739232\n_cell_length_b 6.9073923200000005\n_cell_length_c 16.91513194\n_cell_angle_alpha 89.50690369\n_cell_angle_beta 89.50690369\n_cell_angle_gamma 56.98103381\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16918999999999998 0.16919000000000003 0.9559690000000001 1.0000\n Ca Ca2 1.0 0.4860569999999999 0.4860570000000001 0.6161490000000002 1.0000\n Ca Ca3 1.0 0.4859719999999998 0.485972 0.003598 1.0000\n Ca Ca4 1.0 0.8340679999999997 0.834068 0.3005590000000001 1.0000\n Ca Ca5 1.0 0.17647600000000002 0.176476 0.709601 1.0000\n Ca Ca6 1.0 0.504171 0.504171 0.370778 1.0000\n Sn Sn1 1.0 0.1721529999999999 0.666862 0.832227 1.0000\n Sn Sn2 1.0 0.659078 0.659078 0.8397260000000003 1.0000\n Sn Sn3 1.0 0.4931469999999999 0.9959290000000001 0.49764800000000003 1.0000\n Sn Sn4 1.0 0.6668619999999996 0.17215300000000006 0.832227 1.0000\n Sn Sn5 1.0 0.8298329999999998 0.829833 0.675744 1.0000\n Sn Sn6 1.0 0.9830689999999996 0.9830690000000001 0.49673400000000006 1.0000\n Sn Sn7 1.0 0.8303529999999997 0.312955 0.168636 1.0000\n Sn Sn8 1.0 0.9959289999999996 0.49314700000000006 0.49764800000000003 1.0000\n Sn Sn9 1.0 0.312955 0.830353 0.168636 1.0000\n Sn Sn10 1.0 0.17397599999999994 0.173976 0.334563 1.0000\n Sn Sn11 1.0 0.326858 0.326858 0.171067 1.0000\n Sn Sn12 1.0 0.8159839999999999 0.8159840000000002 0.050277 1.0000\n O O1 1.0 0.35051800000000005 0.350518 0.899991 1.0000\n O O2 1.0 0.4883009999999998 0.488301 0.761423 1.0000\n O O3 1.0 0.316826 0.797126 0.90679 1.0000\n O O4 1.0 0.797126 0.316826 0.90679 1.0000\n O O5 1.0 0.5303079999999999 0.03662800000000001 0.7569820000000004 1.0000\n O O6 1.0 0.662875 0.662875 0.556789 1.0000\n O O7 1.0 0.03662800000000001 0.530308 0.7569820000000004 1.0000\n O O8 1.0 0.851578 0.851578 0.889836 1.0000\n O O9 1.0 0.6437059999999998 0.146043 0.556315 1.0000\n O O10 1.0 0.8244529999999999 0.824453 0.436403 1.0000\n O O11 1.0 0.986543 0.9865430000000001 0.755067 1.0000\n O O12 1.0 0.146043 0.643706 0.556315 1.0000\n O O13 1.0 0.8780339999999996 0.3801 0.408563 1.0000\n O O14 1.0 0.014930000000000002 0.01493 0.298176 1.0000\n O O15 1.0 0.38009999999999977 0.878034 0.408563 1.0000\n O O16 1.0 0.193934 0.193934 0.571658 1.0000\n O O17 1.0 0.21135900000000002 0.211359 0.082549 1.0000\n O O18 1.0 0.054710999999999926 0.4632180000000001 0.25657 1.0000\n O O19 1.0 0.310231 0.310231 0.421578 1.0000\n O O20 1.0 0.46321799999999985 0.05471100000000001 0.25657 1.0000\n O O21 1.0 0.17636100000000002 0.6432 0.102991 1.0000\n O O22 1.0 0.4826949999999997 0.48269500000000004 0.23579 1.0000\n O O23 1.0 0.6432 0.17636100000000002 0.102991 1.0000\n O O24 1.0 0.6396090000000001 0.639609 0.09251900000000002 1.0000\n Fe Fe1 1.0 0.22166606499999986 0.6121760049999999 0.8032562400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be303d4a-fa9e-4b09-9704-6f555ab1a652", "mp_id": "mp-2218385", "action_prompt": "Insert a Cf atom in the line between atoms at indices 3 and 11, and the inserted atom must be 0.42 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4O4F4\n_chemical_formula_sum \"Mg1 Mn4 O4 F4\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4O4F4Cf\n_chemical_formula_sum \"Mg1 Mn4 O4 F4 Cf1\"\n_cell_length_a 5.23107775\n_cell_length_b 6.15354861\n_cell_length_c 5.17450402\n_cell_angle_alpha 86.91425333000001\n_cell_angle_beta 83.78431866\n_cell_angle_gamma 80.50424442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46526088 0.91923044 0.72899249 1.0000\n Mn Mn1 1.0 0.002982789999999974 0.69596833 0.67692741 1.0000\n Mn Mn2 1.0 0.02930217 0.16147638 0.23797609999999997 1.0000\n Mn Mn3 1.0 0.5292500400000001 0.36476471 0.7912471099999999 1.0000\n Mn Mn4 1.0 0.50715236 0.6452829 0.26210066 1.0000\n O O1 1.0 0.30562637 0.17450361999999997 0.94141525 1.0000\n O O2 1.0 0.24847817000000005 0.87787401 0.4376183 1.0000\n O O3 1.0 0.72524568 0.39760365 0.0807963 1.0000\n O O4 1.0 0.67522689 0.60631185 0.57735632 1.0000\n F F1 1.0 0.25719559 0.41600885 0.4968072 1.0000\n F F2 1.0 0.28010306999999995 0.6886615 0.9604713699999999 1.0000\n F F3 1.0 0.73226456 0.09624224 0.55024564 1.0000\n F F4 1.0 0.7419074300000001 0.84892853 0.9955438499999999 1.0000\n Cf Cf1 1.0 0.56802581332 0.31347691823 0.74521582923 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db14586a-a2f0-4887-83f2-2c94c82ba03f", "mp_id": "mp-972121", "action_prompt": "Insert a Pm atom in the line between atoms at indices 12 and 2, and the inserted atom must be 4.60 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural TmAl8Cr4\n_chemical_formula_sum \"Tm1 Al8 Cr4\"\n_cell_length_a 6.77139271\n_cell_length_b 6.77139271\n_cell_length_c 6.77139271\n_cell_angle_alpha 97.9981911\n_cell_angle_beta 97.9981911\n_cell_angle_gamma 136.19636589999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.7212399999999999 0.4999999999999999 0.22123999999999994 1.0000\n Al Al2 1.0 0.4999999999999997 0.2787599999999999 0.7787599999999998 1.0000\n Al Al3 1.0 0.3356029999999998 4.73737278545535e-17 0.3356029999999999 1.0000\n Al Al4 1.0 0.0 0.664397 0.6643969999999999 1.0000\n Al Al5 1.0 0.664397 4.73737278545535e-17 0.6643969999999999 1.0000\n Al Al6 1.0 0.9999999999999999 0.3356029999999999 0.3356029999999999 1.0000\n Al Al7 1.0 0.4999999999999999 0.72124 0.22123999999999994 1.0000\n Al Al8 1.0 0.27875999999999984 0.4999999999999998 0.7787599999999998 1.0000\n Cr Cr1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999983 1.0000\n Cr Cr2 1.0 5.05861783274739e-17 4.73737278545535e-17 0.49999999999999983 1.0000\n Cr Cr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural TmAl8Cr4Pm\n_chemical_formula_sum \"Tm1 Al8 Cr4 Pm1\"\n_cell_length_a 6.77139271\n_cell_length_b 6.77139271\n_cell_length_c 6.77139271\n_cell_angle_alpha 97.9981911\n_cell_angle_beta 97.9981911\n_cell_angle_gamma 136.19636589999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.7212399999999999 0.4999999999999999 0.22123999999999994 1.0000\n Al Al2 1.0 0.4999999999999997 0.2787599999999999 0.7787599999999998 1.0000\n Al Al3 1.0 0.3356029999999998 4.73737278545535e-17 0.3356029999999999 1.0000\n Al Al4 1.0 0.0 0.664397 0.6643969999999999 1.0000\n Al Al5 1.0 0.664397 4.73737278545535e-17 0.6643969999999999 1.0000\n Al Al6 1.0 0.9999999999999999 0.3356029999999999 0.3356029999999999 1.0000\n Al Al7 1.0 0.4999999999999999 0.72124 0.22123999999999994 1.0000\n Al Al8 1.0 0.27875999999999984 0.4999999999999998 0.7787599999999998 1.0000\n Cr Cr1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999983 1.0000\n Cr Cr2 1.0 5.05861783274739e-17 4.73737278545535e-17 0.49999999999999983 1.0000\n Cr Cr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Pm Pm1 1.0 0.4999999999999998 0.24001235999999992 0.6705123599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b1e8699-e70a-420c-9cc2-45fb3645ebd9", "mp_id": "mp-720255", "action_prompt": "Insert a Ga atom in the line between atoms at indices 83 and 55, and the inserted atom must be 3.18 angstrom from atom at 83 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr20P12ClO48F3\n_chemical_formula_sum \"Sr20 P12 Cl1 O48 F3\"\n_cell_length_a 7.359952\n_cell_length_b 9.90469101\n_cell_length_c 17.15408517\n_cell_angle_alpha 90.00811632999998\n_cell_angle_beta 90.00065799\n_cell_angle_gamma 90.00231966999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.754813 0.268574 0.005942 1.0000\n Sr Sr2 1.0 0.750542 0.383757 0.37431200000000014 1.0000\n Sr Sr3 1.0 0.49795700000000015 0.49907599999999996 0.16684800000000008 1.0000\n Sr Sr4 1.0 0.002084 0.49840299999999993 0.167417 1.0000\n Sr Sr5 1.0 0.250139 0.6308209999999999 0.379211 1.0000\n Sr Sr6 1.0 0.7498790000000001 0.747026 0.505598 1.0000\n Sr Sr7 1.0 0.754111 0.857049 0.1319 1.0000\n Sr Sr8 1.0 0.7537670000000003 0.875008 0.8620200000000003 1.0000\n Sr Sr9 1.0 0.5010590000000001 0.0037829999999999995 0.333056 1.0000\n Sr Sr10 1.0 0.001527 0.0016189999999999998 0.6659730000000004 1.0000\n Sr Sr11 1.0 0.001051 0.002165 0.334682 1.0000\n Sr Sr12 1.0 0.498435 0.000993 0.666465 1.0000\n Sr Sr13 1.0 0.254593 0.115517 0.125382 1.0000\n Sr Sr14 1.0 0.254485 0.129804 0.879324 1.0000\n Sr Sr15 1.0 0.250243 0.2524 0.49537 1.0000\n Sr Sr16 1.0 0.75044 0.3678 0.620576 1.0000\n Sr Sr17 1.0 0.0027720000000000015 0.497734 0.8318830000000004 1.0000\n Sr Sr18 1.0 0.501717 0.496651 0.8337720000000003 1.0000\n Sr Sr19 1.0 0.250137 0.61641 0.625637 1.0000\n Sr Sr20 1.0 0.254004 0.754995 0.995048 1.0000\n P P1 1.0 0.250042 0.33168499999999995 0.301174 1.0000\n P P2 1.0 0.250736 0.38531 0.015827 1.0000\n P P3 1.0 0.7501640000000004 0.713116 0.3185170000000001 1.0000\n P P4 1.0 0.250842 0.784024 0.185063 1.0000\n P P5 1.0 0.25083 0.830697 0.7993490000000002 1.0000\n P P6 1.0 0.250185 0.882775 0.5150880000000001 1.0000\n P P7 1.0 0.749988 0.116993 0.484947 1.0000\n P P8 1.0 0.7503400000000001 0.167717 0.200759 1.0000\n P P9 1.0 0.750363 0.21684600000000004 0.815632 1.0000\n P P10 1.0 0.25018 0.285614 0.6834830000000003 1.0000\n P P11 1.0 0.750489 0.619279 0.9829160000000001 1.0000\n P P12 1.0 0.7502270000000001 0.666088 0.697199 1.0000\n Cl Cl1 1.0 0.646557 0.00026499999999999994 8.600000000000002e-05 1.0000\n O O1 1.0 0.423247 0.307129 0.04274600000000002 1.0000\n O O2 1.0 0.081416 0.303779 0.043161 1.0000\n O O3 1.0 0.249594 0.326901 0.21010500000000007 1.0000\n O O4 1.0 0.748958 0.312733 0.16481 1.0000\n O O5 1.0 0.421603 0.411248 0.327985 1.0000\n O O6 1.0 0.07915800000000005 0.411846 0.3281450000000002 1.0000\n O O7 1.0 0.2484570000000001 0.524175 0.05885800000000001 1.0000\n O O8 1.0 0.7503330000000001 0.593275 0.259448 1.0000\n O O9 1.0 0.749424 0.593362 0.072844 1.0000\n O O10 1.0 0.249211 0.649754 0.23278300000000007 1.0000\n O O11 1.0 0.579131 0.709293 0.371461 1.0000\n O O12 1.0 0.920996 0.709408 0.37164100000000017 1.0000\n O O13 1.0 0.080895 0.784111 0.131017 1.0000\n O O14 1.0 0.42303700000000016 0.783085 0.132345 1.0000\n O O15 1.0 0.07891100000000002 0.802433 0.54145 1.0000\n O O16 1.0 0.4211400000000002 0.80222 0.5415640000000004 1.0000\n O O17 1.0 0.24910500000000008 0.8263809999999999 0.708378 1.0000\n O O18 1.0 0.750162 0.814414 0.666572 1.0000\n O O19 1.0 0.7505780000000003 0.8506299999999999 0.2739030000000002 1.0000\n O O20 1.0 0.250436 0.903547 0.4250090000000002 1.0000\n O O21 1.0 0.422788 0.910545 0.8252420000000001 1.0000\n O O22 1.0 0.081149 0.912016 0.82648 1.0000\n O O23 1.0 0.2497900000000001 0.909495 0.23979600000000006 1.0000\n O O24 1.0 0.750019 0.9784149999999999 0.441564 1.0000\n O O25 1.0 0.250164 0.021515 0.558524 1.0000\n O O26 1.0 0.748728 0.090224 0.7612520000000002 1.0000\n O O27 1.0 0.918517 0.086451 0.171691 1.0000\n O O28 1.0 0.574953 0.087953 0.179806 1.0000\n O O29 1.0 0.749693 0.096249 0.575074 1.0000\n O O30 1.0 0.249508 0.151396 0.731318 1.0000\n O O31 1.0 0.249929 0.186557 0.336276 1.0000\n O O32 1.0 0.758493 0.174925 0.29180100000000014 1.0000\n O O33 1.0 0.921231 0.19771899999999998 0.458854 1.0000\n O O34 1.0 0.5791610000000003 0.197865 0.458481 1.0000\n O O35 1.0 0.91884 0.213769 0.8706660000000003 1.0000\n O O36 1.0 0.5750850000000001 0.225452 0.866113 1.0000\n O O37 1.0 0.421432 0.285791 0.6301050000000004 1.0000\n O O38 1.0 0.079472 0.285943 0.629775 1.0000\n O O39 1.0 0.758467 0.34961 0.7664030000000003 1.0000\n O O40 1.0 0.24961000000000008 0.40378 0.92571 1.0000\n O O41 1.0 0.250452 0.410806 0.7384830000000002 1.0000\n O O42 1.0 0.759665 0.481935 0.9379730000000001 1.0000\n O O43 1.0 0.921276 0.588449 0.668765 1.0000\n O O44 1.0 0.57924 0.588296 0.6688890000000002 1.0000\n O O45 1.0 0.2499240000000001 0.685886 0.8346620000000001 1.0000\n O O46 1.0 0.750647 0.664516 0.7882400000000004 1.0000\n O O47 1.0 0.918223 0.704639 0.9584880000000001 1.0000\n O O48 1.0 0.574494 0.690475 0.9549350000000001 1.0000\n F F1 1.0 0.22179 0.000511 5.100000000000002e-05 1.0000\n F F2 1.0 0.750121 0.49962899999999993 0.499953 1.0000\n F F3 1.0 0.250047 0.499467 0.49994700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr20P12ClO48F3Ga\n_chemical_formula_sum \"Sr20 P12 Cl1 O48 F3 Ga1\"\n_cell_length_a 7.359952\n_cell_length_b 9.90469101\n_cell_length_c 17.15408517\n_cell_angle_alpha 90.00811632999998\n_cell_angle_beta 90.00065799\n_cell_angle_gamma 90.00231966999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.754813 0.268574 0.005942 1.0000\n Sr Sr2 1.0 0.750542 0.383757 0.37431200000000014 1.0000\n Sr Sr3 1.0 0.49795700000000015 0.49907599999999996 0.16684800000000008 1.0000\n Sr Sr4 1.0 0.002084 0.49840299999999993 0.167417 1.0000\n Sr Sr5 1.0 0.250139 0.6308209999999999 0.379211 1.0000\n Sr Sr6 1.0 0.7498790000000001 0.747026 0.505598 1.0000\n Sr Sr7 1.0 0.754111 0.857049 0.1319 1.0000\n Sr Sr8 1.0 0.7537670000000003 0.875008 0.8620200000000003 1.0000\n Sr Sr9 1.0 0.5010590000000001 0.0037829999999999995 0.333056 1.0000\n Sr Sr10 1.0 0.001527 0.0016189999999999998 0.6659730000000004 1.0000\n Sr Sr11 1.0 0.001051 0.002165 0.334682 1.0000\n Sr Sr12 1.0 0.498435 0.000993 0.666465 1.0000\n Sr Sr13 1.0 0.254593 0.115517 0.125382 1.0000\n Sr Sr14 1.0 0.254485 0.129804 0.879324 1.0000\n Sr Sr15 1.0 0.250243 0.2524 0.49537 1.0000\n Sr Sr16 1.0 0.75044 0.3678 0.620576 1.0000\n Sr Sr17 1.0 0.0027720000000000015 0.497734 0.8318830000000004 1.0000\n Sr Sr18 1.0 0.501717 0.496651 0.8337720000000003 1.0000\n Sr Sr19 1.0 0.250137 0.61641 0.625637 1.0000\n Sr Sr20 1.0 0.254004 0.754995 0.995048 1.0000\n P P1 1.0 0.250042 0.33168499999999995 0.301174 1.0000\n P P2 1.0 0.250736 0.38531 0.015827 1.0000\n P P3 1.0 0.7501640000000004 0.713116 0.3185170000000001 1.0000\n P P4 1.0 0.250842 0.784024 0.185063 1.0000\n P P5 1.0 0.25083 0.830697 0.7993490000000002 1.0000\n P P6 1.0 0.250185 0.882775 0.5150880000000001 1.0000\n P P7 1.0 0.749988 0.116993 0.484947 1.0000\n P P8 1.0 0.7503400000000001 0.167717 0.200759 1.0000\n P P9 1.0 0.750363 0.21684600000000004 0.815632 1.0000\n P P10 1.0 0.25018 0.285614 0.6834830000000003 1.0000\n P P11 1.0 0.750489 0.619279 0.9829160000000001 1.0000\n P P12 1.0 0.7502270000000001 0.666088 0.697199 1.0000\n Cl Cl1 1.0 0.646557 0.00026499999999999994 8.600000000000002e-05 1.0000\n O O1 1.0 0.423247 0.307129 0.04274600000000002 1.0000\n O O2 1.0 0.081416 0.303779 0.043161 1.0000\n O O3 1.0 0.249594 0.326901 0.21010500000000007 1.0000\n O O4 1.0 0.748958 0.312733 0.16481 1.0000\n O O5 1.0 0.421603 0.411248 0.327985 1.0000\n O O6 1.0 0.07915800000000005 0.411846 0.3281450000000002 1.0000\n O O7 1.0 0.2484570000000001 0.524175 0.05885800000000001 1.0000\n O O8 1.0 0.7503330000000001 0.593275 0.259448 1.0000\n O O9 1.0 0.749424 0.593362 0.072844 1.0000\n O O10 1.0 0.249211 0.649754 0.23278300000000007 1.0000\n O O11 1.0 0.579131 0.709293 0.371461 1.0000\n O O12 1.0 0.920996 0.709408 0.37164100000000017 1.0000\n O O13 1.0 0.080895 0.784111 0.131017 1.0000\n O O14 1.0 0.42303700000000016 0.783085 0.132345 1.0000\n O O15 1.0 0.07891100000000002 0.802433 0.54145 1.0000\n O O16 1.0 0.4211400000000002 0.80222 0.5415640000000004 1.0000\n O O17 1.0 0.24910500000000008 0.8263809999999999 0.708378 1.0000\n O O18 1.0 0.750162 0.814414 0.666572 1.0000\n O O19 1.0 0.7505780000000003 0.8506299999999999 0.2739030000000002 1.0000\n O O20 1.0 0.250436 0.903547 0.4250090000000002 1.0000\n O O21 1.0 0.422788 0.910545 0.8252420000000001 1.0000\n O O22 1.0 0.081149 0.912016 0.82648 1.0000\n O O23 1.0 0.2497900000000001 0.909495 0.23979600000000006 1.0000\n O O24 1.0 0.750019 0.9784149999999999 0.441564 1.0000\n O O25 1.0 0.250164 0.021515 0.558524 1.0000\n O O26 1.0 0.748728 0.090224 0.7612520000000002 1.0000\n O O27 1.0 0.918517 0.086451 0.171691 1.0000\n O O28 1.0 0.574953 0.087953 0.179806 1.0000\n O O29 1.0 0.749693 0.096249 0.575074 1.0000\n O O30 1.0 0.249508 0.151396 0.731318 1.0000\n O O31 1.0 0.249929 0.186557 0.336276 1.0000\n O O32 1.0 0.758493 0.174925 0.29180100000000014 1.0000\n O O33 1.0 0.921231 0.19771899999999998 0.458854 1.0000\n O O34 1.0 0.5791610000000003 0.197865 0.458481 1.0000\n O O35 1.0 0.91884 0.213769 0.8706660000000003 1.0000\n O O36 1.0 0.5750850000000001 0.225452 0.866113 1.0000\n O O37 1.0 0.421432 0.285791 0.6301050000000004 1.0000\n O O38 1.0 0.079472 0.285943 0.629775 1.0000\n O O39 1.0 0.758467 0.34961 0.7664030000000003 1.0000\n O O40 1.0 0.24961000000000008 0.40378 0.92571 1.0000\n O O41 1.0 0.250452 0.410806 0.7384830000000002 1.0000\n O O42 1.0 0.759665 0.481935 0.9379730000000001 1.0000\n O O43 1.0 0.921276 0.588449 0.668765 1.0000\n O O44 1.0 0.57924 0.588296 0.6688890000000002 1.0000\n O O45 1.0 0.2499240000000001 0.685886 0.8346620000000001 1.0000\n O O46 1.0 0.750647 0.664516 0.7882400000000004 1.0000\n O O47 1.0 0.918223 0.704639 0.9584880000000001 1.0000\n O O48 1.0 0.574494 0.690475 0.9549350000000001 1.0000\n F F1 1.0 0.22179 0.000511 5.100000000000002e-05 1.0000\n F F2 1.0 0.750121 0.49962899999999993 0.499953 1.0000\n F F3 1.0 0.250047 0.499467 0.49994700000000003 1.0000\n Ga Ga1 1.0 0.2499115610000001 0.7155517560000001 0.36284742300000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40b69992-2579-4704-b981-95707fd66412", "mp_id": "mp-1210947", "action_prompt": "Insert a Th atom in the line between atoms at indices 20 and 14, and the inserted atom must be 3.75 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16\n_chemical_formula_sum \"Lu2 Ag2 W4 O16\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16Th\n_chemical_formula_sum \"Lu2 Ag2 W4 O16 Th1\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n Th Th1 1.0 0.8014047660000001 0.39263926700000007 0.618284081 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2c7aa81-6e7a-4c32-8b7b-f47a8114637e", "mp_id": "mp-720430", "action_prompt": "Insert a Rf atom in the line between atoms at indices 4 and 37, and the inserted atom must be 3.13 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2B6H14O18\n_chemical_formula_sum \"Ca2 B6 H14 O18\"\n_cell_length_a 6.522119\n_cell_length_b 6.67307652\n_cell_length_c 8.43280527\n_cell_angle_alpha 86.77136285\n_cell_angle_beta 89.31108647\n_cell_angle_gamma 78.21790026000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.755371 0.011370999999999997 0.376343 1.0000\n Ca Ca2 1.0 0.2446290000000001 0.988629 0.623657 1.0000\n B B1 1.0 0.514832 0.31622600000000006 0.798855 1.0000\n B B2 1.0 0.485168 0.683774 0.201145 1.0000\n B B3 1.0 0.8341500000000002 0.28783499999999995 0.632044 1.0000\n B B4 1.0 0.16585000000000003 0.712165 0.367956 1.0000\n B B5 1.0 0.300686 0.039819 0.264645 1.0000\n B B6 1.0 0.699314 0.960181 0.735355 1.0000\n H H1 1.0 0.34910900000000006 0.5691899999999999 0.899581 1.0000\n H H2 1.0 0.650891 0.43081 0.100419 1.0000\n H H3 1.0 0.8508240000000001 0.457193 0.4208 1.0000\n H H4 1.0 0.149176 0.542807 0.5792 1.0000\n H H5 1.0 0.35620900000000005 0.317639 0.349361 1.0000\n H H6 1.0 0.643791 0.682361 0.650639 1.0000\n H H7 1.0 0.2696 0.252855 0.064717 1.0000\n H H8 1.0 0.7304 0.747145 0.935283 1.0000\n H H9 1.0 0.05277500000000001 0.373243 0.779407 1.0000\n H H10 1.0 0.947225 0.626757 0.220593 1.0000\n H H11 1.0 0.772904 0.050374 0.029563 1.0000\n H H12 1.0 0.22709600000000002 0.949626 0.9704370000000001 1.0000\n H H13 1.0 0.938533 0.165744 0.103838 1.0000\n H H14 1.0 0.06146699999999994 0.834256 0.8961620000000003 1.0000\n O O1 1.0 0.672185 0.40388 0.735681 1.0000\n O O2 1.0 0.327815 0.59612 0.264319 1.0000\n O O3 1.0 0.354256 0.421231 0.890276 1.0000\n O O4 1.0 0.645744 0.578769 0.109724 1.0000\n O O5 1.0 0.507875 0.11395299999999998 0.777722 1.0000\n O O6 1.0 0.4921250000000001 0.886047 0.222278 1.0000\n O O7 1.0 0.795423 0.33761599999999997 0.4625020000000002 1.0000\n O O8 1.0 0.20457699999999998 0.662384 0.537498 1.0000\n O O9 1.0 0.851298 0.061991999999999985 0.652376 1.0000\n O O10 1.0 0.148702 0.938008 0.347624 1.0000\n O O11 1.0 0.380777 0.169846 0.378984 1.0000\n O O12 1.0 0.619223 0.830154 0.621016 1.0000\n O O13 1.0 0.787814 0.152858 0.107207 1.0000\n O O14 1.0 0.212186 0.8471420000000001 0.892793 1.0000\n O O15 1.0 0.19892200000000004 0.152373 0.120918 1.0000\n O O16 1.0 0.801078 0.8476269999999999 0.879082 1.0000\n O O17 1.0 0.04297800000000001 0.333476 0.6706650000000001 1.0000\n O O18 1.0 0.957022 0.666524 0.329335 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2B6H14O18Rf\n_chemical_formula_sum \"Ca2 B6 H14 O18 Rf1\"\n_cell_length_a 6.522119\n_cell_length_b 6.67307652\n_cell_length_c 8.43280527\n_cell_angle_alpha 86.77136285\n_cell_angle_beta 89.31108647\n_cell_angle_gamma 78.21790026000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.755371 0.011370999999999997 0.376343 1.0000\n Ca Ca2 1.0 0.2446290000000001 0.988629 0.623657 1.0000\n B B1 1.0 0.514832 0.31622600000000006 0.798855 1.0000\n B B2 1.0 0.485168 0.683774 0.201145 1.0000\n B B3 1.0 0.8341500000000002 0.28783499999999995 0.632044 1.0000\n B B4 1.0 0.16585000000000003 0.712165 0.367956 1.0000\n B B5 1.0 0.300686 0.039819 0.264645 1.0000\n B B6 1.0 0.699314 0.960181 0.735355 1.0000\n H H1 1.0 0.34910900000000006 0.5691899999999999 0.899581 1.0000\n H H2 1.0 0.650891 0.43081 0.100419 1.0000\n H H3 1.0 0.8508240000000001 0.457193 0.4208 1.0000\n H H4 1.0 0.149176 0.542807 0.5792 1.0000\n H H5 1.0 0.35620900000000005 0.317639 0.349361 1.0000\n H H6 1.0 0.643791 0.682361 0.650639 1.0000\n H H7 1.0 0.2696 0.252855 0.064717 1.0000\n H H8 1.0 0.7304 0.747145 0.935283 1.0000\n H H9 1.0 0.05277500000000001 0.373243 0.779407 1.0000\n H H10 1.0 0.947225 0.626757 0.220593 1.0000\n H H11 1.0 0.772904 0.050374 0.029563 1.0000\n H H12 1.0 0.22709600000000002 0.949626 0.9704370000000001 1.0000\n H H13 1.0 0.938533 0.165744 0.103838 1.0000\n H H14 1.0 0.06146699999999994 0.834256 0.8961620000000003 1.0000\n O O1 1.0 0.672185 0.40388 0.735681 1.0000\n O O2 1.0 0.327815 0.59612 0.264319 1.0000\n O O3 1.0 0.354256 0.421231 0.890276 1.0000\n O O4 1.0 0.645744 0.578769 0.109724 1.0000\n O O5 1.0 0.507875 0.11395299999999998 0.777722 1.0000\n O O6 1.0 0.4921250000000001 0.886047 0.222278 1.0000\n O O7 1.0 0.795423 0.33761599999999997 0.4625020000000002 1.0000\n O O8 1.0 0.20457699999999998 0.662384 0.537498 1.0000\n O O9 1.0 0.851298 0.061991999999999985 0.652376 1.0000\n O O10 1.0 0.148702 0.938008 0.347624 1.0000\n O O11 1.0 0.380777 0.169846 0.378984 1.0000\n O O12 1.0 0.619223 0.830154 0.621016 1.0000\n O O13 1.0 0.787814 0.152858 0.107207 1.0000\n O O14 1.0 0.212186 0.8471420000000001 0.892793 1.0000\n O O15 1.0 0.19892200000000004 0.152373 0.120918 1.0000\n O O16 1.0 0.801078 0.8476269999999999 0.879082 1.0000\n O O17 1.0 0.04297800000000001 0.333476 0.6706650000000001 1.0000\n O O18 1.0 0.957022 0.666524 0.329335 1.0000\n Rf Rf1 1.0 0.810305088 0.691445032 0.8101583980000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa5c5a89-231a-405a-9588-d157f95b547d", "mp_id": "mp-1194492", "action_prompt": "Insert a Sg atom in the line between atoms at indices 4 and 20, and the inserted atom must be 2.59 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Te2S2O18\n_chemical_formula_sum \"Al4 Te2 S2 O18\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Te2S2O18Sg\n_chemical_formula_sum \"Al4 Te2 S2 O18 Sg1\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n Sg Sg1 1.0 0.25 0.7294795620000002 0.5119870860000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a67f7cb-89d9-4d20-9f21-a54e053c3fb2", "mp_id": "mp-1518832", "action_prompt": "Insert a Ru atom in the line between atoms at indices 3 and 19, and the inserted atom must be 4.69 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Na4Pr4Nb4O24\n_chemical_formula_sum \"Ba4 Na4 Pr4 Nb4 O24\"\n_cell_length_a 8.63740882\n_cell_length_b 8.61397828\n_cell_length_c 8.61377572\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.75 0.75 0.25 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.25 0.75 0.75 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.25 0.25 0.75 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.97805635 0.21828853999999992 0.2943778 1.0000\n O O2 1.0 0.02194365 0.78171146 0.2943778 1.0000\n O O3 1.0 0.02194365 0.21828853999999992 0.7056222 1.0000\n O O4 1.0 0.97805635 0.78171146 0.7056222 1.0000\n O O5 1.0 0.27192544 0.9800348799999999 0.20970862 1.0000\n O O6 1.0 0.27192544 0.01996512 0.79029138 1.0000\n O O7 1.0 0.72807456 0.01996512 0.20970862 1.0000\n O O8 1.0 0.72807456 0.9800348799999999 0.79029138 1.0000\n O O9 1.0 0.20006950999999998 0.27547235 0.9776501599999999 1.0000\n O O10 1.0 0.79993049 0.27547235 0.02234984 1.0000\n O O11 1.0 0.20006950999999998 0.72452765 0.02234984 1.0000\n O O12 1.0 0.79993049 0.72452765 0.9776501599999999 1.0000\n O O13 1.0 0.5219436499999998 0.28171146 0.2056222 1.0000\n O O14 1.0 0.4780563500000001 0.71828854 0.2056222 1.0000\n O O15 1.0 0.4780563500000001 0.28171146 0.7943778 1.0000\n O O16 1.0 0.5219436499999998 0.71828854 0.7943778 1.0000\n O O17 1.0 0.22807455999999995 0.5199651199999996 0.29029138 1.0000\n O O18 1.0 0.22807455999999995 0.48003488 0.70970862 1.0000\n O O19 1.0 0.7719254399999997 0.48003488 0.29029138 1.0000\n O O20 1.0 0.7719254399999997 0.5199651199999996 0.70970862 1.0000\n O O21 1.0 0.29993049 0.22452765 0.52234984 1.0000\n O O22 1.0 0.70006951 0.22452765 0.47765015999999993 1.0000\n O O23 1.0 0.29993049 0.77547235 0.47765015999999993 1.0000\n O O24 1.0 0.70006951 0.77547235 0.52234984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Na4Pr4Nb4O24Ru\n_chemical_formula_sum \"Ba4 Na4 Pr4 Nb4 O24 Ru1\"\n_cell_length_a 8.63740882\n_cell_length_b 8.61397828\n_cell_length_c 8.61377572\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.75 0.75 0.25 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.25 0.75 0.75 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.25 0.25 0.75 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.97805635 0.21828853999999992 0.2943778 1.0000\n O O2 1.0 0.02194365 0.78171146 0.2943778 1.0000\n O O3 1.0 0.02194365 0.21828853999999992 0.7056222 1.0000\n O O4 1.0 0.97805635 0.78171146 0.7056222 1.0000\n O O5 1.0 0.27192544 0.9800348799999999 0.20970862 1.0000\n O O6 1.0 0.27192544 0.01996512 0.79029138 1.0000\n O O7 1.0 0.72807456 0.01996512 0.20970862 1.0000\n O O8 1.0 0.72807456 0.9800348799999999 0.79029138 1.0000\n O O9 1.0 0.20006950999999998 0.27547235 0.9776501599999999 1.0000\n O O10 1.0 0.79993049 0.27547235 0.02234984 1.0000\n O O11 1.0 0.20006950999999998 0.72452765 0.02234984 1.0000\n O O12 1.0 0.79993049 0.72452765 0.9776501599999999 1.0000\n O O13 1.0 0.5219436499999998 0.28171146 0.2056222 1.0000\n O O14 1.0 0.4780563500000001 0.71828854 0.2056222 1.0000\n O O15 1.0 0.4780563500000001 0.28171146 0.7943778 1.0000\n O O16 1.0 0.5219436499999998 0.71828854 0.7943778 1.0000\n O O17 1.0 0.22807455999999995 0.5199651199999996 0.29029138 1.0000\n O O18 1.0 0.22807455999999995 0.48003488 0.70970862 1.0000\n O O19 1.0 0.7719254399999997 0.48003488 0.29029138 1.0000\n O O20 1.0 0.7719254399999997 0.5199651199999996 0.70970862 1.0000\n O O21 1.0 0.29993049 0.22452765 0.52234984 1.0000\n O O22 1.0 0.70006951 0.22452765 0.47765015999999993 1.0000\n O O23 1.0 0.29993049 0.77547235 0.47765015999999993 1.0000\n O O24 1.0 0.70006951 0.77547235 0.52234984 1.0000\n Ru Ru1 1.0 0.7251645408499999 0.36818609766 0.33234805619999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef70c156-9e72-4170-8c45-34aed46b66c2", "mp_id": "mp-1223055", "action_prompt": "Insert a No atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.45 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Mg2Cr6O24\n_chemical_formula_sum \"La8 Mg2 Cr6 O24\"\n_cell_length_a 7.86161243\n_cell_length_b 7.914223340000001\n_cell_length_c 7.87884488\n_cell_angle_alpha 89.97539867\n_cell_angle_beta 89.95009291\n_cell_angle_gamma 89.67831836\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.011078999999999999 0.7492400000000004 0.4778990000000002 1.0000\n La La2 1.0 0.511037 0.749236 0.9780190000000003 1.0000\n La La3 1.0 0.988948 0.250769 0.521996 1.0000\n La La4 1.0 0.488921 0.25078100000000014 0.022113 1.0000\n La La5 1.0 0.514555 0.748994 0.486037 1.0000\n La La6 1.0 0.014582999999999999 0.749004 0.9860800000000003 1.0000\n La La7 1.0 0.485412 0.250981 0.513928 1.0000\n La La8 1.0 0.9854509999999996 0.250996 0.013945 1.0000\n Mg Mg1 1.0 0.250001 0.999999 0.250002 1.0000\n Mg Mg2 1.0 0.750004 7.999999999999857e-06 0.7499990000000003 1.0000\n Cr Cr1 1.0 0.250032 0.500054 0.24999 1.0000\n Cr Cr2 1.0 0.749989 0.49997 0.749976 1.0000\n Cr Cr3 1.0 0.250007 0.999991 0.75003 1.0000\n Cr Cr4 1.0 0.749984 0.4999990000000002 0.249984 1.0000\n Cr Cr5 1.0 0.250009 0.499986 0.7500020000000001 1.0000\n Cr Cr6 1.0 0.750007 0.999996 0.249999 1.0000\n O O1 1.0 0.279555 0.7469640000000003 0.297665 1.0000\n O O2 1.0 0.779593 0.7469510000000004 0.797633 1.0000\n O O3 1.0 0.720407 0.2530490000000002 0.7023690000000004 1.0000\n O O4 1.0 0.22044799999999998 0.25303800000000015 0.202335 1.0000\n O O5 1.0 0.201028 0.751567 0.716412 1.0000\n O O6 1.0 0.700549 0.7515520000000003 0.21618 1.0000\n O O7 1.0 0.79945 0.248449 0.283823 1.0000\n O O8 1.0 0.298973 0.24843200000000007 0.783586 1.0000\n O O9 1.0 0.989183 0.9586870000000003 0.2187290000000001 1.0000\n O O10 1.0 0.4892699999999998 0.9586090000000004 0.718706 1.0000\n O O11 1.0 0.010728999999999997 0.041383000000000024 0.781292 1.0000\n O O12 1.0 0.510814 0.04131 0.28127500000000016 1.0000\n O O13 1.0 0.785148 0.543665 0.498872 1.0000\n O O14 1.0 0.285159 0.543657 0.998891 1.0000\n O O15 1.0 0.214836 0.45634500000000017 0.501109 1.0000\n O O16 1.0 0.714845 0.456338 0.001129 1.0000\n O O17 1.0 0.0011130000000000007 0.456743 0.785615 1.0000\n O O18 1.0 0.501136 0.45673400000000014 0.2855960000000002 1.0000\n O O19 1.0 0.99886 0.5432640000000003 0.2144040000000001 1.0000\n O O20 1.0 0.49889 0.543262 0.714383 1.0000\n O O21 1.0 0.222191 0.041561 0.511866 1.0000\n O O22 1.0 0.722248 0.041532 0.011983 1.0000\n O O23 1.0 0.7777479999999997 0.9584670000000003 0.48801700000000015 1.0000\n O O24 1.0 0.277808 0.9584420000000003 0.9881320000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Mg2Cr6O24No\n_chemical_formula_sum \"La8 Mg2 Cr6 O24 No1\"\n_cell_length_a 7.86161243\n_cell_length_b 7.914223340000001\n_cell_length_c 7.87884488\n_cell_angle_alpha 89.97539867\n_cell_angle_beta 89.95009291\n_cell_angle_gamma 89.67831836\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.011078999999999999 0.7492400000000004 0.4778990000000002 1.0000\n La La2 1.0 0.511037 0.749236 0.9780190000000003 1.0000\n La La3 1.0 0.988948 0.250769 0.521996 1.0000\n La La4 1.0 0.488921 0.25078100000000014 0.022113 1.0000\n La La5 1.0 0.514555 0.748994 0.486037 1.0000\n La La6 1.0 0.014582999999999999 0.749004 0.9860800000000003 1.0000\n La La7 1.0 0.485412 0.250981 0.513928 1.0000\n La La8 1.0 0.9854509999999996 0.250996 0.013945 1.0000\n Mg Mg1 1.0 0.250001 0.999999 0.250002 1.0000\n Mg Mg2 1.0 0.750004 7.999999999999857e-06 0.7499990000000003 1.0000\n Cr Cr1 1.0 0.250032 0.500054 0.24999 1.0000\n Cr Cr2 1.0 0.749989 0.49997 0.749976 1.0000\n Cr Cr3 1.0 0.250007 0.999991 0.75003 1.0000\n Cr Cr4 1.0 0.749984 0.4999990000000002 0.249984 1.0000\n Cr Cr5 1.0 0.250009 0.499986 0.7500020000000001 1.0000\n Cr Cr6 1.0 0.750007 0.999996 0.249999 1.0000\n O O1 1.0 0.279555 0.7469640000000003 0.297665 1.0000\n O O2 1.0 0.779593 0.7469510000000004 0.797633 1.0000\n O O3 1.0 0.720407 0.2530490000000002 0.7023690000000004 1.0000\n O O4 1.0 0.22044799999999998 0.25303800000000015 0.202335 1.0000\n O O5 1.0 0.201028 0.751567 0.716412 1.0000\n O O6 1.0 0.700549 0.7515520000000003 0.21618 1.0000\n O O7 1.0 0.79945 0.248449 0.283823 1.0000\n O O8 1.0 0.298973 0.24843200000000007 0.783586 1.0000\n O O9 1.0 0.989183 0.9586870000000003 0.2187290000000001 1.0000\n O O10 1.0 0.4892699999999998 0.9586090000000004 0.718706 1.0000\n O O11 1.0 0.010728999999999997 0.041383000000000024 0.781292 1.0000\n O O12 1.0 0.510814 0.04131 0.28127500000000016 1.0000\n O O13 1.0 0.785148 0.543665 0.498872 1.0000\n O O14 1.0 0.285159 0.543657 0.998891 1.0000\n O O15 1.0 0.214836 0.45634500000000017 0.501109 1.0000\n O O16 1.0 0.714845 0.456338 0.001129 1.0000\n O O17 1.0 0.0011130000000000007 0.456743 0.785615 1.0000\n O O18 1.0 0.501136 0.45673400000000014 0.2855960000000002 1.0000\n O O19 1.0 0.99886 0.5432640000000003 0.2144040000000001 1.0000\n O O20 1.0 0.49889 0.543262 0.714383 1.0000\n O O21 1.0 0.222191 0.041561 0.511866 1.0000\n O O22 1.0 0.722248 0.041532 0.011983 1.0000\n O O23 1.0 0.7777479999999997 0.9584670000000003 0.48801700000000015 1.0000\n O O24 1.0 0.277808 0.9584420000000003 0.9881320000000003 1.0000\n No No1 1.0 0.49937762500000005 0.522529975 0.7668575950000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3343debb-f9f9-4aae-8eda-55c5d66e3f8a", "mp_id": "mp-19140", "action_prompt": "Insert a Cf atom in the line between atoms at indices 27 and 11, and the inserted atom must be 0.79 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Mn4O16\n_chemical_formula_sum \"K12 Mn4 O16\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Mn4O16Cf\n_chemical_formula_sum \"K12 Mn4 O16 Cf1\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n Cf Cf1 1.0 0.8431562903999998 0.4372104699999999 0.8787270234 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d8515e3-df49-46a6-93b8-41dd0aeb1f7f", "mp_id": "mp-1205609", "action_prompt": "Insert a Ar atom in the line between atoms at indices 4 and 5, and the inserted atom must be 6.16 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2P2Os4C2\n_chemical_formula_sum \"Pr2 P2 Os4 C2\"\n_cell_length_a 5.87434922\n_cell_length_b 5.87434922\n_cell_length_c 7.147218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.53883479\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.545996 0.454004 0.24999999999999992 1.0000\n Pr Pr2 1.0 0.454004 0.545996 0.75 1.0000\n P P1 1.0 0.26978399999999986 0.730216 0.24999999999999992 1.0000\n P P2 1.0 0.7302160000000001 0.269784 0.75 1.0000\n Os Os1 1.0 0.832209 0.167791 0.053542 1.0000\n Os Os2 1.0 0.167791 0.832209 0.9464579999999997 1.0000\n Os Os3 1.0 0.167791 0.832209 0.553542 1.0000\n Os Os4 1.0 0.832209 0.167791 0.44645799999999985 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n C C2 1.0 0.0 0.0 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2P2Os4C2Ar\n_chemical_formula_sum \"Pr2 P2 Os4 C2 Ar1\"\n_cell_length_a 5.87434922\n_cell_length_b 5.87434922\n_cell_length_c 7.147218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.53883479\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.545996 0.454004 0.24999999999999992 1.0000\n Pr Pr2 1.0 0.454004 0.545996 0.75 1.0000\n P P1 1.0 0.26978399999999986 0.730216 0.24999999999999992 1.0000\n P P2 1.0 0.7302160000000001 0.269784 0.75 1.0000\n Os Os1 1.0 0.832209 0.167791 0.053542 1.0000\n Os Os2 1.0 0.167791 0.832209 0.9464579999999997 1.0000\n Os Os3 1.0 0.167791 0.832209 0.553542 1.0000\n Os Os4 1.0 0.832209 0.167791 0.44645799999999985 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n C C2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Ar Ar1 1.0 0.411632406 0.5883675939999999 0.6187578279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3810003e-aff2-43fb-8183-5552870fc989", "mp_id": "mp-23675", "action_prompt": "Insert a Na atom in the line between atoms at indices 4 and 3, and the inserted atom must be 1.66 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8Br2N2\n_chemical_formula_sum \"H8 Br2 N2\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8Br2N2Na\n_chemical_formula_sum \"H8 Br2 N2 Na1\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Na Na1 1.0 0.38222380343999995 0.31479778 0.16699999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cc877ea-0f55-4321-a6ab-e2c42cf16b0c", "mp_id": "mp-780891", "action_prompt": "Insert a V atom in the line between atoms at indices 17 and 8, and the inserted atom must be 4.29 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8O14F2\n_chemical_formula_sum \"Fe8 O14 F2\"\n_cell_length_a 7.19630577\n_cell_length_b 7.19630577\n_cell_length_c 5.519081169999999\n_cell_angle_alpha 71.83725514\n_cell_angle_beta 71.83725514\n_cell_angle_gamma 80.10399085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.759281 0.0012749999999999964 0.496277 1.0000\n Fe Fe2 1.0 0.0020830000000000154 0.24173900000000004 0.9858029999999999 1.0000\n Fe Fe3 1.0 0.742605 0.503684 0.520259 1.0000\n Fe Fe4 1.0 0.241739 0.002083000000000019 0.4858029999999999 1.0000\n Fe Fe5 1.0 0.5001790000000003 0.25001200000000007 0.9998149999999998 1.0000\n Fe Fe6 1.0 0.0012750000000000743 0.759281 0.9962769999999997 1.0000\n Fe Fe7 1.0 0.250012 0.500179 0.49981499999999995 1.0000\n Fe Fe8 1.0 0.503684 0.742605 0.020258999999999996 1.0000\n O O1 1.0 0.8255420000000001 0.768038 0.346624 1.0000\n O O2 1.0 0.7680380000000001 0.825542 0.846624 1.0000\n O O3 1.0 0.73501 0.172744 0.14854 1.0000\n O O4 1.0 0.9801650000000001 0.425138 0.652776 1.0000\n O O5 1.0 0.670966 0.22956899999999997 0.659123 1.0000\n O O6 1.0 0.425138 0.980165 0.152776 1.0000\n O O7 1.0 0.08594600000000001 0.02228700000000005 0.8288389999999999 1.0000\n O O8 1.0 0.5709119999999999 0.51833 0.864872 1.0000\n O O9 1.0 0.329531 0.265229 0.344601 1.0000\n O O10 1.0 0.02228700000000001 0.085946 0.328839 1.0000\n O O11 1.0 0.51833 0.570912 0.3648719999999999 1.0000\n O O12 1.0 0.265229 0.32953099999999996 0.844601 1.0000\n O O13 1.0 0.22956899999999997 0.670966 0.159123 1.0000\n O O14 1.0 0.1727440000000001 0.73501 0.6485399999999999 1.0000\n F F1 1.0 0.47757199999999994 0.9221640000000001 0.6524709999999999 1.0000\n F F2 1.0 0.922164 0.477572 0.15247099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8O14F2V\n_chemical_formula_sum \"Fe8 O14 F2 V1\"\n_cell_length_a 7.19630577\n_cell_length_b 7.19630577\n_cell_length_c 5.519081169999999\n_cell_angle_alpha 71.83725514\n_cell_angle_beta 71.83725514\n_cell_angle_gamma 80.10399085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.759281 0.0012749999999999964 0.496277 1.0000\n Fe Fe2 1.0 0.0020830000000000154 0.24173900000000004 0.9858029999999999 1.0000\n Fe Fe3 1.0 0.742605 0.503684 0.520259 1.0000\n Fe Fe4 1.0 0.241739 0.002083000000000019 0.4858029999999999 1.0000\n Fe Fe5 1.0 0.5001790000000003 0.25001200000000007 0.9998149999999998 1.0000\n Fe Fe6 1.0 0.0012750000000000743 0.759281 0.9962769999999997 1.0000\n Fe Fe7 1.0 0.250012 0.500179 0.49981499999999995 1.0000\n Fe Fe8 1.0 0.503684 0.742605 0.020258999999999996 1.0000\n O O1 1.0 0.8255420000000001 0.768038 0.346624 1.0000\n O O2 1.0 0.7680380000000001 0.825542 0.846624 1.0000\n O O3 1.0 0.73501 0.172744 0.14854 1.0000\n O O4 1.0 0.9801650000000001 0.425138 0.652776 1.0000\n O O5 1.0 0.670966 0.22956899999999997 0.659123 1.0000\n O O6 1.0 0.425138 0.980165 0.152776 1.0000\n O O7 1.0 0.08594600000000001 0.02228700000000005 0.8288389999999999 1.0000\n O O8 1.0 0.5709119999999999 0.51833 0.864872 1.0000\n O O9 1.0 0.329531 0.265229 0.344601 1.0000\n O O10 1.0 0.02228700000000001 0.085946 0.328839 1.0000\n O O11 1.0 0.51833 0.570912 0.3648719999999999 1.0000\n O O12 1.0 0.265229 0.32953099999999996 0.844601 1.0000\n O O13 1.0 0.22956899999999997 0.670966 0.159123 1.0000\n O O14 1.0 0.1727440000000001 0.73501 0.6485399999999999 1.0000\n F F1 1.0 0.47757199999999994 0.9221640000000001 0.6524709999999999 1.0000\n F F2 1.0 0.922164 0.477572 0.15247099999999997 1.0000\n V V1 1.0 0.44078285500000014 0.441315932 0.33810498499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22911e24-7664-4630-ab80-73fb1d72a5a6", "mp_id": "mp-558102", "action_prompt": "Insert a Ne atom in the line between atoms at indices 7 and 12, and the inserted atom must be 0.90 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li2Si4O10\n_chemical_formula_sum \"K2 Li2 Si4 O10\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li2Si4O10Ne\n_chemical_formula_sum \"K2 Li2 Si4 O10 Ne1\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n Ne Ne1 1.0 0.28721603199999995 0.6300381039999999 0.827712224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "daaf7105-baf2-4af9-bc2b-2cf7673259c6", "mp_id": "mp-1020147", "action_prompt": "Insert a O atom in the line between atoms at indices 53 and 17, and the inserted atom must be 6.76 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Mg8P12N4O36\n_chemical_formula_sum \"Na8 Mg8 P12 N4 O36\"\n_cell_length_a 9.352436\n_cell_length_b 9.352436\n_cell_length_c 9.352436\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46267499999999995 0.962675 0.537325 1.0000\n Na Na2 1.0 0.962675 0.537325 0.46267499999999995 1.0000\n Na Na3 1.0 0.537325 0.46267499999999995 0.962675 1.0000\n Na Na4 1.0 0.03732499999999999 0.03732499999999999 0.03732499999999999 1.0000\n Na Na5 1.0 0.706569 0.206569 0.293431 1.0000\n Na Na6 1.0 0.206569 0.293431 0.706569 1.0000\n Na Na7 1.0 0.293431 0.706569 0.206569 1.0000\n Na Na8 1.0 0.7934309999999999 0.7934309999999999 0.7934309999999999 1.0000\n Mg Mg1 1.0 0.922805 0.422805 0.077195 1.0000\n Mg Mg2 1.0 0.422805 0.077195 0.922805 1.0000\n Mg Mg3 1.0 0.077195 0.922805 0.422805 1.0000\n Mg Mg4 1.0 0.577195 0.577195 0.577195 1.0000\n Mg Mg5 1.0 0.101948 0.601948 0.898052 1.0000\n Mg Mg6 1.0 0.601948 0.898052 0.101948 1.0000\n Mg Mg7 1.0 0.898052 0.101948 0.601948 1.0000\n Mg Mg8 1.0 0.398052 0.398052 0.398052 1.0000\n P P1 1.0 0.23960199999999998 0.658878 0.591497 1.0000\n P P2 1.0 0.40850299999999984 0.7396019999999998 0.841122 1.0000\n P P3 1.0 0.158878 0.908503 0.760398 1.0000\n P P4 1.0 0.7396019999999998 0.841122 0.40850299999999984 1.0000\n P P5 1.0 0.908503 0.760398 0.158878 1.0000\n P P6 1.0 0.658878 0.591497 0.23960199999999998 1.0000\n P P7 1.0 0.760398 0.158878 0.908503 1.0000\n P P8 1.0 0.591497 0.23960199999999998 0.658878 1.0000\n P P9 1.0 0.841122 0.40850299999999984 0.7396019999999998 1.0000\n P P10 1.0 0.260398 0.341122 0.091497 1.0000\n P P11 1.0 0.091497 0.260398 0.341122 1.0000\n P P12 1.0 0.341122 0.091497 0.260398 1.0000\n N N1 1.0 0.3006 0.8006 0.6994 1.0000\n N N2 1.0 0.8006 0.6994 0.3006 1.0000\n N N3 1.0 0.6994 0.3006 0.8006 1.0000\n N N4 1.0 0.1994 0.1994 0.1994 1.0000\n O O1 1.0 0.630875 0.7780609999999999 0.5133369999999999 1.0000\n O O2 1.0 0.48666299999999996 0.13087499999999996 0.721939 1.0000\n O O3 1.0 0.27806099999999995 0.9866629999999998 0.3691249999999999 1.0000\n O O4 1.0 0.13087499999999996 0.721939 0.48666299999999996 1.0000\n O O5 1.0 0.9866629999999998 0.3691249999999999 0.27806099999999995 1.0000\n O O6 1.0 0.7780609999999999 0.5133369999999999 0.630875 1.0000\n O O7 1.0 0.3691249999999999 0.27806099999999995 0.9866629999999998 1.0000\n O O8 1.0 0.5133369999999999 0.630875 0.7780609999999999 1.0000\n O O9 1.0 0.721939 0.48666299999999996 0.13087499999999996 1.0000\n O O10 1.0 0.8691249999999999 0.221939 0.013336999999999998 1.0000\n O O11 1.0 0.013336999999999998 0.8691249999999999 0.221939 1.0000\n O O12 1.0 0.221939 0.013336999999999998 0.8691249999999999 1.0000\n O O13 1.0 0.367158 0.600571 0.505889 1.0000\n O O14 1.0 0.49411099999999997 0.8671579999999999 0.8994289999999999 1.0000\n O O15 1.0 0.10057099999999998 0.994111 0.632842 1.0000\n O O16 1.0 0.8671579999999999 0.8994289999999999 0.49411099999999997 1.0000\n O O17 1.0 0.994111 0.632842 0.10057099999999998 1.0000\n O O18 1.0 0.600571 0.505889 0.367158 1.0000\n O O19 1.0 0.632842 0.10057099999999998 0.994111 1.0000\n O O20 1.0 0.505889 0.367158 0.600571 1.0000\n O O21 1.0 0.8994289999999999 0.49411099999999997 0.8671579999999999 1.0000\n O O22 1.0 0.132842 0.399429 0.005889 1.0000\n O O23 1.0 0.005889 0.132842 0.399429 1.0000\n O O24 1.0 0.399429 0.005889 0.132842 1.0000\n O O25 1.0 0.17358 0.5490279999999998 0.693805 1.0000\n O O26 1.0 0.306195 0.67358 0.950972 1.0000\n O O27 1.0 0.049028 0.8061949999999998 0.82642 1.0000\n O O28 1.0 0.67358 0.950972 0.306195 1.0000\n O O29 1.0 0.8061949999999998 0.82642 0.049028 1.0000\n O O30 1.0 0.5490279999999998 0.693805 0.17358 1.0000\n O O31 1.0 0.82642 0.049028 0.8061949999999998 1.0000\n O O32 1.0 0.693805 0.17358 0.5490279999999998 1.0000\n O O33 1.0 0.950972 0.306195 0.67358 1.0000\n O O34 1.0 0.32642 0.450972 0.193805 1.0000\n O O35 1.0 0.193805 0.32642 0.450972 1.0000\n O O36 1.0 0.450972 0.193805 0.32642 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Mg8P12N4O37\n_chemical_formula_sum \"Na8 Mg8 P12 N4 O37\"\n_cell_length_a 9.352436\n_cell_length_b 9.352436\n_cell_length_c 9.352436\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46267499999999995 0.962675 0.537325 1.0000\n Na Na2 1.0 0.962675 0.537325 0.46267499999999995 1.0000\n Na Na3 1.0 0.537325 0.46267499999999995 0.962675 1.0000\n Na Na4 1.0 0.03732499999999999 0.03732499999999999 0.03732499999999999 1.0000\n Na Na5 1.0 0.706569 0.206569 0.293431 1.0000\n Na Na6 1.0 0.206569 0.293431 0.706569 1.0000\n Na Na7 1.0 0.293431 0.706569 0.206569 1.0000\n Na Na8 1.0 0.7934309999999999 0.7934309999999999 0.7934309999999999 1.0000\n Mg Mg1 1.0 0.922805 0.422805 0.077195 1.0000\n Mg Mg2 1.0 0.422805 0.077195 0.922805 1.0000\n Mg Mg3 1.0 0.077195 0.922805 0.422805 1.0000\n Mg Mg4 1.0 0.577195 0.577195 0.577195 1.0000\n Mg Mg5 1.0 0.101948 0.601948 0.898052 1.0000\n Mg Mg6 1.0 0.601948 0.898052 0.101948 1.0000\n Mg Mg7 1.0 0.898052 0.101948 0.601948 1.0000\n Mg Mg8 1.0 0.398052 0.398052 0.398052 1.0000\n P P1 1.0 0.23960199999999998 0.658878 0.591497 1.0000\n P P2 1.0 0.40850299999999984 0.7396019999999998 0.841122 1.0000\n P P3 1.0 0.158878 0.908503 0.760398 1.0000\n P P4 1.0 0.7396019999999998 0.841122 0.40850299999999984 1.0000\n P P5 1.0 0.908503 0.760398 0.158878 1.0000\n P P6 1.0 0.658878 0.591497 0.23960199999999998 1.0000\n P P7 1.0 0.760398 0.158878 0.908503 1.0000\n P P8 1.0 0.591497 0.23960199999999998 0.658878 1.0000\n P P9 1.0 0.841122 0.40850299999999984 0.7396019999999998 1.0000\n P P10 1.0 0.260398 0.341122 0.091497 1.0000\n P P11 1.0 0.091497 0.260398 0.341122 1.0000\n P P12 1.0 0.341122 0.091497 0.260398 1.0000\n N N1 1.0 0.3006 0.8006 0.6994 1.0000\n N N2 1.0 0.8006 0.6994 0.3006 1.0000\n N N3 1.0 0.6994 0.3006 0.8006 1.0000\n N N4 1.0 0.1994 0.1994 0.1994 1.0000\n O O1 1.0 0.630875 0.7780609999999999 0.5133369999999999 1.0000\n O O2 1.0 0.48666299999999996 0.13087499999999996 0.721939 1.0000\n O O3 1.0 0.27806099999999995 0.9866629999999998 0.3691249999999999 1.0000\n O O4 1.0 0.13087499999999996 0.721939 0.48666299999999996 1.0000\n O O5 1.0 0.9866629999999998 0.3691249999999999 0.27806099999999995 1.0000\n O O6 1.0 0.7780609999999999 0.5133369999999999 0.630875 1.0000\n O O7 1.0 0.3691249999999999 0.27806099999999995 0.9866629999999998 1.0000\n O O8 1.0 0.5133369999999999 0.630875 0.7780609999999999 1.0000\n O O9 1.0 0.721939 0.48666299999999996 0.13087499999999996 1.0000\n O O10 1.0 0.8691249999999999 0.221939 0.013336999999999998 1.0000\n O O11 1.0 0.013336999999999998 0.8691249999999999 0.221939 1.0000\n O O12 1.0 0.221939 0.013336999999999998 0.8691249999999999 1.0000\n O O13 1.0 0.367158 0.600571 0.505889 1.0000\n O O14 1.0 0.49411099999999997 0.8671579999999999 0.8994289999999999 1.0000\n O O15 1.0 0.10057099999999998 0.994111 0.632842 1.0000\n O O16 1.0 0.8671579999999999 0.8994289999999999 0.49411099999999997 1.0000\n O O17 1.0 0.994111 0.632842 0.10057099999999998 1.0000\n O O18 1.0 0.600571 0.505889 0.367158 1.0000\n O O19 1.0 0.632842 0.10057099999999998 0.994111 1.0000\n O O20 1.0 0.505889 0.367158 0.600571 1.0000\n O O21 1.0 0.8994289999999999 0.49411099999999997 0.8671579999999999 1.0000\n O O22 1.0 0.132842 0.399429 0.005889 1.0000\n O O23 1.0 0.005889 0.132842 0.399429 1.0000\n O O24 1.0 0.399429 0.005889 0.132842 1.0000\n O O25 1.0 0.17358 0.5490279999999998 0.693805 1.0000\n O O26 1.0 0.306195 0.67358 0.950972 1.0000\n O O27 1.0 0.049028 0.8061949999999998 0.82642 1.0000\n O O28 1.0 0.67358 0.950972 0.306195 1.0000\n O O29 1.0 0.8061949999999998 0.82642 0.049028 1.0000\n O O30 1.0 0.5490279999999998 0.693805 0.17358 1.0000\n O O31 1.0 0.82642 0.049028 0.8061949999999998 1.0000\n O O32 1.0 0.693805 0.17358 0.5490279999999998 1.0000\n O O33 1.0 0.950972 0.306195 0.67358 1.0000\n O O34 1.0 0.32642 0.450972 0.193805 1.0000\n O O35 1.0 0.193805 0.32642 0.450972 1.0000\n O O36 1.0 0.450972 0.193805 0.32642 1.0000\n O O37 1.0 0.34399832599999985 0.6600015179999997 0.645677478 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0af2623b-937a-4534-b8fe-dec539d44300", "mp_id": "mp-2217356", "action_prompt": "Insert a Cs atom in the line between atoms at indices 5 and 10, and the inserted atom must be 1.16 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgBiO6\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgBiO6Cs\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6 Cs1\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n Cs Cs1 1.0 0.7304336632899999 0.5422379554 0.28306077084000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71d76ba1-a890-4588-a9a4-62fab3c40864", "mp_id": "mp-778157", "action_prompt": "Insert a Np atom in the line between atoms at indices 18 and 3, and the inserted atom must be 1.13 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe10O6F14\n_chemical_formula_sum \"Fe10 O6 F14\"\n_cell_length_a 4.78456862\n_cell_length_b 4.783618090000001\n_cell_length_c 15.727625559999998\n_cell_angle_alpha 89.83781460999998\n_cell_angle_beta 90.05519869\n_cell_angle_gamma 90.45244547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.97219 0.9621510000000001 0.9933490000000004 1.0000\n Fe Fe2 1.0 0.028041 0.023433 0.198091 1.0000\n Fe Fe3 1.0 0.016106 0.01156 0.401163 1.0000\n Fe Fe4 1.0 0.026829999999999996 0.019395000000000006 0.606566 1.0000\n Fe Fe5 1.0 0.023325999999999996 0.9741440000000001 0.79991 1.0000\n Fe Fe6 1.0 0.5047900000000001 0.49808300000000005 0.10164700000000004 1.0000\n Fe Fe7 1.0 0.47790499999999997 0.47231000000000006 0.498141 1.0000\n Fe Fe8 1.0 0.478872 0.475069 0.3007210000000002 1.0000\n Fe Fe9 1.0 0.46565200000000007 0.51757 0.693762 1.0000\n Fe Fe10 1.0 0.48099499999999995 0.531524 0.906071 1.0000\n O O1 1.0 0.19932999999999998 0.800184 0.706764 1.0000\n O O2 1.0 0.194657 0.7951230000000001 0.8933720000000004 1.0000\n O O3 1.0 0.32633599999999996 0.318489 0.198488 1.0000\n O O4 1.0 0.317474 0.31326 0.399895 1.0000\n O O5 1.0 0.31539 0.3170140000000001 0.599704 1.0000\n O O6 1.0 0.6722129999999998 0.668193 0.0024480000000000014 1.0000\n F F1 1.0 0.202019 0.7855700000000001 0.098156 1.0000\n F F2 1.0 0.21738199999999996 0.79925 0.300166 1.0000\n F F3 1.0 0.21179400000000004 0.797241 0.499399 1.0000\n F F4 1.0 0.286834 0.28967100000000007 0.9997 1.0000\n F F5 1.0 0.303362 0.304606 0.8002890000000003 1.0000\n F F6 1.0 0.7112 0.7028670000000001 0.201059 1.0000\n F F7 1.0 0.699562 0.693636 0.400687 1.0000\n F F8 1.0 0.700738 0.706198 0.599456 1.0000\n F F9 1.0 0.690904 0.694362 0.799832 1.0000\n F F10 1.0 0.791704 0.194748 0.096662 1.0000\n F F11 1.0 0.8019389999999998 0.21030200000000002 0.502508 1.0000\n F F12 1.0 0.80482 0.209201 0.301686 1.0000\n F F13 1.0 0.784548 0.20250100000000001 0.889731 1.0000\n F F14 1.0 0.7930849999999999 0.21234700000000004 0.71058 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe10O6F14Np\n_chemical_formula_sum \"Fe10 O6 F14 Np1\"\n_cell_length_a 4.78456862\n_cell_length_b 4.783618090000001\n_cell_length_c 15.727625559999998\n_cell_angle_alpha 89.83781460999998\n_cell_angle_beta 90.05519869\n_cell_angle_gamma 90.45244547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.97219 0.9621510000000001 0.9933490000000004 1.0000\n Fe Fe2 1.0 0.028041 0.023433 0.198091 1.0000\n Fe Fe3 1.0 0.016106 0.01156 0.401163 1.0000\n Fe Fe4 1.0 0.026829999999999996 0.019395000000000006 0.606566 1.0000\n Fe Fe5 1.0 0.023325999999999996 0.9741440000000001 0.79991 1.0000\n Fe Fe6 1.0 0.5047900000000001 0.49808300000000005 0.10164700000000004 1.0000\n Fe Fe7 1.0 0.47790499999999997 0.47231000000000006 0.498141 1.0000\n Fe Fe8 1.0 0.478872 0.475069 0.3007210000000002 1.0000\n Fe Fe9 1.0 0.46565200000000007 0.51757 0.693762 1.0000\n Fe Fe10 1.0 0.48099499999999995 0.531524 0.906071 1.0000\n O O1 1.0 0.19932999999999998 0.800184 0.706764 1.0000\n O O2 1.0 0.194657 0.7951230000000001 0.8933720000000004 1.0000\n O O3 1.0 0.32633599999999996 0.318489 0.198488 1.0000\n O O4 1.0 0.317474 0.31326 0.399895 1.0000\n O O5 1.0 0.31539 0.3170140000000001 0.599704 1.0000\n O O6 1.0 0.6722129999999998 0.668193 0.0024480000000000014 1.0000\n F F1 1.0 0.202019 0.7855700000000001 0.098156 1.0000\n F F2 1.0 0.21738199999999996 0.79925 0.300166 1.0000\n F F3 1.0 0.21179400000000004 0.797241 0.499399 1.0000\n F F4 1.0 0.286834 0.28967100000000007 0.9997 1.0000\n F F5 1.0 0.303362 0.304606 0.8002890000000003 1.0000\n F F6 1.0 0.7112 0.7028670000000001 0.201059 1.0000\n F F7 1.0 0.699562 0.693636 0.400687 1.0000\n F F8 1.0 0.700738 0.706198 0.599456 1.0000\n F F9 1.0 0.690904 0.694362 0.799832 1.0000\n F F10 1.0 0.791704 0.194748 0.096662 1.0000\n F F11 1.0 0.8019389999999998 0.21030200000000002 0.502508 1.0000\n F F12 1.0 0.80482 0.209201 0.301686 1.0000\n F F13 1.0 0.784548 0.20250100000000001 0.889731 1.0000\n F F14 1.0 0.7930849999999999 0.21234700000000004 0.71058 1.0000\n Np Np1 1.0 0.16148379200000004 0.585666888 0.528548424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2596ad8-d979-4771-8b57-80308bba6547", "mp_id": "mp-1191832", "action_prompt": "Insert a Gd atom in the line between atoms at indices 19 and 4, and the inserted atom must be 1.14 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Mo8O12\n_chemical_formula_sum \"Na2 Mo8 O12\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Mo8O12Gd\n_chemical_formula_sum \"Na2 Mo8 O12 Gd1\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n Gd Gd1 1.0 0.46274980000000004 0.3213698 0.49999999999999983 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8f18042-218e-4a79-b82e-fc5b550d086f", "mp_id": "mp-777349", "action_prompt": "Insert a Cu atom in the line between atoms at indices 1 and 4, and the inserted atom must be 2.07 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O6F6\n_chemical_formula_sum \"Mn6 O6 F6\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O6F6Cu\n_chemical_formula_sum \"Mn6 O6 F6 Cu1\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n Cu Cu1 1.0 0.7915000639999998 0.730551752 0.4524686800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60d7f750-60ae-44eb-a1dc-17f1d275290f", "mp_id": "mp-1214002", "action_prompt": "Insert a Ni atom in the line between atoms at indices 2 and 23, and the inserted atom must be 3.51 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce3P6Pd20\n_chemical_formula_sum \"Ce3 P6 Pd20\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce3P6Pd20Ni\n_chemical_formula_sum \"Ce3 P6 Pd20 Ni1\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n Ni Ni1 1.0 1.61769200000509e-05 0.40336479038999984 5.101382e-05 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77b01959-ebd8-47f0-8c00-1ea2aceb7239", "mp_id": "mp-27772", "action_prompt": "Insert a Ru atom in the line between atoms at indices 17 and 20, and the inserted atom must be 1.41 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb6I16\n_chemical_formula_sum \"Nb6 I16\"\n_cell_length_a 15.08258044\n_cell_length_b 15.08258044\n_cell_length_c 15.08257981\n_cell_angle_alpha 29.57353376000001\n_cell_angle_beta 29.573533759999997\n_cell_angle_gamma 29.57353019999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.15699466999999998 0.54551144 0.54551144 1.0000\n Nb Nb2 1.0 0.8430053299999997 0.45448856000000004 0.45448856 1.0000\n Nb Nb3 1.0 0.5455114400000002 0.15699466999999998 0.54551144 1.0000\n Nb Nb4 1.0 0.4544885599999998 0.45448855999999993 0.8430053300000002 1.0000\n Nb Nb5 1.0 0.4544885599999999 0.8430053299999999 0.45448856 1.0000\n Nb Nb6 1.0 0.54551144 0.5455114399999998 0.15699467000000006 1.0000\n I I1 1.0 0.20881969000000014 0.7057709099999997 0.7057709100000004 1.0000\n I I2 1.0 0.11691686999999995 0.11691687 0.62497092 1.0000\n I I3 1.0 0.37502907999999974 0.88308313 0.8830831300000003 1.0000\n I I4 1.0 0.8830831300000002 0.37502907999999996 0.8830831300000003 1.0000\n I I5 1.0 0.36617834000000005 0.36617834 0.36617834 1.0000\n I I6 1.0 0.7911803099999996 0.29422909 0.29422909 1.0000\n I I7 1.0 0.29422908999999975 0.29422909 0.79118031 1.0000\n I I8 1.0 0.6338216599999998 0.63382166 0.63382166 1.0000\n I I9 1.0 0.62497092 0.11691687000000002 0.11691687 1.0000\n I I10 1.0 0.11691687000000002 0.62497092 0.11691687 1.0000\n I I11 1.0 0.2942290900000001 0.79118031 0.29422909 1.0000\n I I12 1.0 0.8830831299999999 0.88308313 0.37502908 1.0000\n I I13 1.0 0.7057709099999999 0.20881968999999978 0.7057709100000004 1.0000\n I I14 1.0 0.7057709099999999 0.70577091 0.20881969 1.0000\n I I15 1.0 0.7835750399999996 0.78357504 0.7835750400000003 1.0000\n I I16 1.0 0.21642496 0.21642495999999997 0.21642496 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb6I16Ru\n_chemical_formula_sum \"Nb6 I16 Ru1\"\n_cell_length_a 15.08258044\n_cell_length_b 15.08258044\n_cell_length_c 15.08257981\n_cell_angle_alpha 29.57353376000001\n_cell_angle_beta 29.573533759999997\n_cell_angle_gamma 29.57353019999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.15699466999999998 0.54551144 0.54551144 1.0000\n Nb Nb2 1.0 0.8430053299999997 0.45448856000000004 0.45448856 1.0000\n Nb Nb3 1.0 0.5455114400000002 0.15699466999999998 0.54551144 1.0000\n Nb Nb4 1.0 0.4544885599999998 0.45448855999999993 0.8430053300000002 1.0000\n Nb Nb5 1.0 0.4544885599999999 0.8430053299999999 0.45448856 1.0000\n Nb Nb6 1.0 0.54551144 0.5455114399999998 0.15699467000000006 1.0000\n I I1 1.0 0.20881969000000014 0.7057709099999997 0.7057709100000004 1.0000\n I I2 1.0 0.11691686999999995 0.11691687 0.62497092 1.0000\n I I3 1.0 0.37502907999999974 0.88308313 0.8830831300000003 1.0000\n I I4 1.0 0.8830831300000002 0.37502907999999996 0.8830831300000003 1.0000\n I I5 1.0 0.36617834000000005 0.36617834 0.36617834 1.0000\n I I6 1.0 0.7911803099999996 0.29422909 0.29422909 1.0000\n I I7 1.0 0.29422908999999975 0.29422909 0.79118031 1.0000\n I I8 1.0 0.6338216599999998 0.63382166 0.63382166 1.0000\n I I9 1.0 0.62497092 0.11691687000000002 0.11691687 1.0000\n I I10 1.0 0.11691687000000002 0.62497092 0.11691687 1.0000\n I I11 1.0 0.2942290900000001 0.79118031 0.29422909 1.0000\n I I12 1.0 0.8830831299999999 0.88308313 0.37502908 1.0000\n I I13 1.0 0.7057709099999999 0.20881968999999978 0.7057709100000004 1.0000\n I I14 1.0 0.7057709099999999 0.70577091 0.20881969 1.0000\n I I15 1.0 0.7835750399999996 0.78357504 0.7835750400000003 1.0000\n I I16 1.0 0.21642496 0.21642495999999997 0.21642496 1.0000\n Ru Ru1 1.0 0.84596661243 0.8459666124299999 0.5274167230800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a28f73ed-c405-47f0-ae82-bc8b0de151fd", "mp_id": "mp-866812", "action_prompt": "Insert a Co atom in the line between atoms at indices 20 and 13, and the inserted atom must be 1.82 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Ta4S12Cl12O2\n_chemical_formula_sum \"U2 Ta4 S12 Cl12 O2\"\n_cell_length_a 6.986233\n_cell_length_b 9.6792223\n_cell_length_c 12.87159687\n_cell_angle_alpha 84.14986946999998\n_cell_angle_beta 83.15207639999998\n_cell_angle_gamma 88.78665065\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.234591 0.406591 0.097478 1.0000\n U U2 1.0 0.765409 0.593409 0.902522 1.0000\n Ta Ta1 1.0 0.22269800000000003 0.05368500000000002 0.22510999999999995 1.0000\n Ta Ta2 1.0 0.7773019999999998 0.946315 0.7748899999999997 1.0000\n Ta Ta3 1.0 0.350797 0.302721 0.362803 1.0000\n Ta Ta4 1.0 0.649203 0.697279 0.6371969999999998 1.0000\n S S1 1.0 0.075874 0.131511 0.4007039999999999 1.0000\n S S2 1.0 0.9241259999999997 0.868489 0.599296 1.0000\n S S3 1.0 0.175036 0.124289 0.041432 1.0000\n S S4 1.0 0.8249639999999998 0.875711 0.9585679999999996 1.0000\n S S5 1.0 0.957001 0.19146999999999997 0.150291 1.0000\n S S6 1.0 0.04299900000000004 0.80853 0.8497089999999998 1.0000\n S S7 1.0 0.38762899999999995 0.536996 0.26824099999999995 1.0000\n S S8 1.0 0.612371 0.4630040000000001 0.731759 1.0000\n S S9 1.0 0.104619 0.47190200000000004 0.30929 1.0000\n S S10 1.0 0.8953810000000001 0.528098 0.69071 1.0000\n S S11 1.0 0.34402199999999994 0.036465 0.408306 1.0000\n S S12 1.0 0.6559779999999997 0.963535 0.591694 1.0000\n Cl Cl1 1.0 0.4052 0.655217 0.0035779999999999996 1.0000\n Cl Cl2 1.0 0.5948000000000002 0.344783 0.9964219999999997 1.0000\n Cl Cl3 1.0 0.4949239999999997 0.06465599999999999 0.834409 1.0000\n Cl Cl4 1.0 0.505076 0.935344 0.165591 1.0000\n Cl Cl5 1.0 0.30243600000000004 0.34463600000000005 0.5382169999999998 1.0000\n Cl Cl6 1.0 0.6975639999999996 0.655364 0.461783 1.0000\n Cl Cl7 1.0 0.6926609999999999 0.296306 0.35653999999999997 1.0000\n Cl Cl8 1.0 0.307339 0.7036940000000002 0.6434599999999998 1.0000\n Cl Cl9 1.0 0.10646200000000008 0.427238 0.8998349999999998 1.0000\n Cl Cl10 1.0 0.893538 0.572762 0.10016499999999998 1.0000\n Cl Cl11 1.0 0.029937 0.85836 0.262066 1.0000\n Cl Cl12 1.0 0.970063 0.14164000000000004 0.7379339999999996 1.0000\n O O1 1.0 0.350615 0.24066199999999996 0.2181049999999999 1.0000\n O O2 1.0 0.6493849999999997 0.759338 0.7818949999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Ta4S12Cl12O2Co\n_chemical_formula_sum \"U2 Ta4 S12 Cl12 O2 Co1\"\n_cell_length_a 6.986233\n_cell_length_b 9.6792223\n_cell_length_c 12.87159687\n_cell_angle_alpha 84.14986946999998\n_cell_angle_beta 83.15207639999998\n_cell_angle_gamma 88.78665065\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.234591 0.406591 0.097478 1.0000\n U U2 1.0 0.765409 0.593409 0.902522 1.0000\n Ta Ta1 1.0 0.22269800000000003 0.05368500000000002 0.22510999999999995 1.0000\n Ta Ta2 1.0 0.7773019999999998 0.946315 0.7748899999999997 1.0000\n Ta Ta3 1.0 0.350797 0.302721 0.362803 1.0000\n Ta Ta4 1.0 0.649203 0.697279 0.6371969999999998 1.0000\n S S1 1.0 0.075874 0.131511 0.4007039999999999 1.0000\n S S2 1.0 0.9241259999999997 0.868489 0.599296 1.0000\n S S3 1.0 0.175036 0.124289 0.041432 1.0000\n S S4 1.0 0.8249639999999998 0.875711 0.9585679999999996 1.0000\n S S5 1.0 0.957001 0.19146999999999997 0.150291 1.0000\n S S6 1.0 0.04299900000000004 0.80853 0.8497089999999998 1.0000\n S S7 1.0 0.38762899999999995 0.536996 0.26824099999999995 1.0000\n S S8 1.0 0.612371 0.4630040000000001 0.731759 1.0000\n S S9 1.0 0.104619 0.47190200000000004 0.30929 1.0000\n S S10 1.0 0.8953810000000001 0.528098 0.69071 1.0000\n S S11 1.0 0.34402199999999994 0.036465 0.408306 1.0000\n S S12 1.0 0.6559779999999997 0.963535 0.591694 1.0000\n Cl Cl1 1.0 0.4052 0.655217 0.0035779999999999996 1.0000\n Cl Cl2 1.0 0.5948000000000002 0.344783 0.9964219999999997 1.0000\n Cl Cl3 1.0 0.4949239999999997 0.06465599999999999 0.834409 1.0000\n Cl Cl4 1.0 0.505076 0.935344 0.165591 1.0000\n Cl Cl5 1.0 0.30243600000000004 0.34463600000000005 0.5382169999999998 1.0000\n Cl Cl6 1.0 0.6975639999999996 0.655364 0.461783 1.0000\n Cl Cl7 1.0 0.6926609999999999 0.296306 0.35653999999999997 1.0000\n Cl Cl8 1.0 0.307339 0.7036940000000002 0.6434599999999998 1.0000\n Cl Cl9 1.0 0.10646200000000008 0.427238 0.8998349999999998 1.0000\n Cl Cl10 1.0 0.893538 0.572762 0.10016499999999998 1.0000\n Cl Cl11 1.0 0.029937 0.85836 0.262066 1.0000\n Cl Cl12 1.0 0.970063 0.14164000000000004 0.7379339999999996 1.0000\n O O1 1.0 0.350615 0.24066199999999996 0.2181049999999999 1.0000\n O O2 1.0 0.6493849999999997 0.759338 0.7818949999999999 1.0000\n Co Co1 1.0 0.5482449379999998 0.24550599200000003 0.7878059000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "080dcc85-157a-48e9-b760-7cf662dca19b", "mp_id": "mp-753734", "action_prompt": "Insert a Ce atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Cr2O12\n_chemical_formula_sum \"Mn4 Cr2 O12\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Cr2O12Ce\n_chemical_formula_sum \"Mn4 Cr2 O12 Ce1\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n Ce Ce1 1.0 0.3343208649999997 0.9345539649999998 0.08051207499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e8b3607-14e7-4b69-9786-7b97bce428ef", "mp_id": "mp-17256", "action_prompt": "Insert a Yb atom in the line between atoms at indices 33 and 4, and the inserted atom must be 5.36 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Hf6O2F24\n_chemical_formula_sum \"Rb4 Hf6 O2 F24\"\n_cell_length_a 10.8372027\n_cell_length_b 10.837202699999999\n_cell_length_c 10.83720311\n_cell_angle_alpha 41.33193428\n_cell_angle_beta 41.33193428\n_cell_angle_gamma 41.331936770000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Rb Rb2 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n Rb Rb3 1.0 0.13753766999999995 0.13753767 0.13753767 1.0000\n Rb Rb4 1.0 0.86246233 0.8624623300000002 0.8624623299999998 1.0000\n Hf Hf1 1.0 0.57552054 0.57552054 0.02853535 1.0000\n Hf Hf2 1.0 0.028535349999999963 0.57552054 0.57552054 1.0000\n Hf Hf3 1.0 0.57552054 0.028535349999999998 0.57552054 1.0000\n Hf Hf4 1.0 0.4244794600000003 0.9714646499999999 0.4244794599999999 1.0000\n Hf Hf5 1.0 0.97146465 0.42447946 0.4244794599999999 1.0000\n Hf Hf6 1.0 0.4244794599999998 0.42447946000000003 0.9714646499999998 1.0000\n O O1 1.0 0.28800909999999996 0.2880091000000001 0.2880091 1.0000\n O O2 1.0 0.7119908999999999 0.7119909 0.7119908999999999 1.0000\n F F1 1.0 0.37167491000000014 0.70695161 0.7069516099999996 1.0000\n F F2 1.0 0.7069516100000002 0.37167491000000014 0.7069516099999996 1.0000\n F F3 1.0 0.7069516100000001 0.70695161 0.37167491 1.0000\n F F4 1.0 0.6283250900000001 0.29304838999999994 0.29304839 1.0000\n F F5 1.0 0.2930483899999999 0.62832509 0.29304839 1.0000\n F F6 1.0 0.2930483900000001 0.2930483900000001 0.6283250899999997 1.0000\n F F7 1.0 0.08971680000000001 0.59910911 0.08971679999999999 1.0000\n F F8 1.0 0.08971680000000003 0.08971680000000007 0.5991091099999999 1.0000\n F F9 1.0 1.2293464157039232e-16 0.35175336000000007 0.6482466399999998 1.0000\n F F10 1.0 0.35175336 0.64824664 0.0 1.0000\n F F11 1.0 0.6482466400000001 2.171704047490032e-16 0.35175336 1.0000\n F F12 1.0 0.0 0.6482466399999999 0.35175336 1.0000\n F F13 1.0 0.6482466400000001 0.35175335999999996 0.0 1.0000\n F F14 1.0 0.35175336000000007 9.307303060671566e-17 0.6482466399999998 1.0000\n F F15 1.0 0.08059518999999986 0.64894522 0.64894522 1.0000\n F F16 1.0 0.64894522 0.64894522 0.08059519 1.0000\n F F17 1.0 0.64894522 0.08059518999999997 0.64894522 1.0000\n F F18 1.0 0.35105478000000007 0.91940481 0.35105478 1.0000\n F F19 1.0 0.9194048099999999 0.35105478 0.35105478 1.0000\n F F20 1.0 0.35105478000000023 0.3510547800000001 0.9194048099999996 1.0000\n F F21 1.0 0.910283200000001 0.40089089 0.9102831999999998 1.0000\n F F22 1.0 0.4008908900000002 0.9102832 0.9102831999999998 1.0000\n F F23 1.0 0.9102832 0.9102832 0.40089089 1.0000\n F F24 1.0 0.59910911 0.0897168 0.08971679999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Hf6O2F24Yb\n_chemical_formula_sum \"Rb4 Hf6 O2 F24 Yb1\"\n_cell_length_a 10.8372027\n_cell_length_b 10.837202699999999\n_cell_length_c 10.83720311\n_cell_angle_alpha 41.33193428\n_cell_angle_beta 41.33193428\n_cell_angle_gamma 41.331936770000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Rb Rb2 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n Rb Rb3 1.0 0.13753766999999995 0.13753767 0.13753767 1.0000\n Rb Rb4 1.0 0.86246233 0.8624623300000002 0.8624623299999998 1.0000\n Hf Hf1 1.0 0.57552054 0.57552054 0.02853535 1.0000\n Hf Hf2 1.0 0.028535349999999963 0.57552054 0.57552054 1.0000\n Hf Hf3 1.0 0.57552054 0.028535349999999998 0.57552054 1.0000\n Hf Hf4 1.0 0.4244794600000003 0.9714646499999999 0.4244794599999999 1.0000\n Hf Hf5 1.0 0.97146465 0.42447946 0.4244794599999999 1.0000\n Hf Hf6 1.0 0.4244794599999998 0.42447946000000003 0.9714646499999998 1.0000\n O O1 1.0 0.28800909999999996 0.2880091000000001 0.2880091 1.0000\n O O2 1.0 0.7119908999999999 0.7119909 0.7119908999999999 1.0000\n F F1 1.0 0.37167491000000014 0.70695161 0.7069516099999996 1.0000\n F F2 1.0 0.7069516100000002 0.37167491000000014 0.7069516099999996 1.0000\n F F3 1.0 0.7069516100000001 0.70695161 0.37167491 1.0000\n F F4 1.0 0.6283250900000001 0.29304838999999994 0.29304839 1.0000\n F F5 1.0 0.2930483899999999 0.62832509 0.29304839 1.0000\n F F6 1.0 0.2930483900000001 0.2930483900000001 0.6283250899999997 1.0000\n F F7 1.0 0.08971680000000001 0.59910911 0.08971679999999999 1.0000\n F F8 1.0 0.08971680000000003 0.08971680000000007 0.5991091099999999 1.0000\n F F9 1.0 1.2293464157039232e-16 0.35175336000000007 0.6482466399999998 1.0000\n F F10 1.0 0.35175336 0.64824664 0.0 1.0000\n F F11 1.0 0.6482466400000001 2.171704047490032e-16 0.35175336 1.0000\n F F12 1.0 0.0 0.6482466399999999 0.35175336 1.0000\n F F13 1.0 0.6482466400000001 0.35175335999999996 0.0 1.0000\n F F14 1.0 0.35175336000000007 9.307303060671566e-17 0.6482466399999998 1.0000\n F F15 1.0 0.08059518999999986 0.64894522 0.64894522 1.0000\n F F16 1.0 0.64894522 0.64894522 0.08059519 1.0000\n F F17 1.0 0.64894522 0.08059518999999997 0.64894522 1.0000\n F F18 1.0 0.35105478000000007 0.91940481 0.35105478 1.0000\n F F19 1.0 0.9194048099999999 0.35105478 0.35105478 1.0000\n F F20 1.0 0.35105478000000023 0.3510547800000001 0.9194048099999996 1.0000\n F F21 1.0 0.910283200000001 0.40089089 0.9102831999999998 1.0000\n F F22 1.0 0.4008908900000002 0.9102832 0.9102831999999998 1.0000\n F F23 1.0 0.9102832 0.9102832 0.40089089 1.0000\n F F24 1.0 0.59910911 0.0897168 0.08971679999999999 1.0000\n Yb Yb1 1.0 0.48541164059999997 0.74825807256 0.4835172405999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f086346-c857-4cf2-b84d-3e90fd87a42f", "mp_id": "mp-777845", "action_prompt": "Insert a Ce atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.99 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O5F7\n_chemical_formula_sum \"Fe6 O5 F7\"\n_cell_length_a 5.666152\n_cell_length_b 5.705574750000001\n_cell_length_c 7.40923659\n_cell_angle_alpha 72.75917785\n_cell_angle_beta 71.99228371\n_cell_angle_gamma 73.37660293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32028699999999993 0.300688 0.16274 1.0000\n Fe Fe2 1.0 0.6378279999999998 0.6901950000000002 0.332236 1.0000\n Fe Fe3 1.0 0.3760610000000001 0.32149 0.690786 1.0000\n Fe Fe4 1.0 0.670778 0.6926840000000001 0.821094 1.0000\n Fe Fe5 1.0 0.0025190000000000165 0.0013129999999999945 0.501923 1.0000\n Fe Fe6 1.0 0.9923329999999998 0.992612 0.9947040000000003 1.0000\n O O1 1.0 0.3595859999999998 0.9776300000000002 0.330725 1.0000\n O O2 1.0 0.768674 0.770852 0.035165 1.0000\n O O3 1.0 0.21794600000000006 0.21971500000000016 0.970359 1.0000\n O O4 1.0 0.5759260000000002 0.5723019999999999 0.626013 1.0000\n O O5 1.0 0.645624 0.028896000000000005 0.669342 1.0000\n F F1 1.0 0.04380200000000001 0.614131 0.674935 1.0000\n F F2 1.0 0.11122500000000005 0.106446 0.708856 1.0000\n F F3 1.0 0.42713499999999993 0.432235 0.36715 1.0000\n F F4 1.0 0.8983280000000001 0.9003840000000001 0.28696 1.0000\n F F5 1.0 0.962752 0.388098 0.322725 1.0000\n F F6 1.0 0.30414099999999994 0.683467 0.0031190000000000007 1.0000\n F F7 1.0 0.685057 0.3068620000000001 0.001167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O5F7Ce\n_chemical_formula_sum \"Fe6 O5 F7 Ce1\"\n_cell_length_a 5.666152\n_cell_length_b 5.705574750000001\n_cell_length_c 7.40923659\n_cell_angle_alpha 72.75917785\n_cell_angle_beta 71.99228371\n_cell_angle_gamma 73.37660293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32028699999999993 0.300688 0.16274 1.0000\n Fe Fe2 1.0 0.6378279999999998 0.6901950000000002 0.332236 1.0000\n Fe Fe3 1.0 0.3760610000000001 0.32149 0.690786 1.0000\n Fe Fe4 1.0 0.670778 0.6926840000000001 0.821094 1.0000\n Fe Fe5 1.0 0.0025190000000000165 0.0013129999999999945 0.501923 1.0000\n Fe Fe6 1.0 0.9923329999999998 0.992612 0.9947040000000003 1.0000\n O O1 1.0 0.3595859999999998 0.9776300000000002 0.330725 1.0000\n O O2 1.0 0.768674 0.770852 0.035165 1.0000\n O O3 1.0 0.21794600000000006 0.21971500000000016 0.970359 1.0000\n O O4 1.0 0.5759260000000002 0.5723019999999999 0.626013 1.0000\n O O5 1.0 0.645624 0.028896000000000005 0.669342 1.0000\n F F1 1.0 0.04380200000000001 0.614131 0.674935 1.0000\n F F2 1.0 0.11122500000000005 0.106446 0.708856 1.0000\n F F3 1.0 0.42713499999999993 0.432235 0.36715 1.0000\n F F4 1.0 0.8983280000000001 0.9003840000000001 0.28696 1.0000\n F F5 1.0 0.962752 0.388098 0.322725 1.0000\n F F6 1.0 0.30414099999999994 0.683467 0.0031190000000000007 1.0000\n F F7 1.0 0.685057 0.3068620000000001 0.001167 1.0000\n Ce Ce1 1.0 0.47162528800000003 0.461483488 0.43699761600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "536e175e-8d55-4d24-a8ce-aaf02239e34a", "mp_id": "mp-765689", "action_prompt": "Insert a Co atom in the line between atoms at indices 12 and 8, and the inserted atom must be 1.74 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6O4F12\n_chemical_formula_sum \"Li8 Co6 O4 F12\"\n_cell_length_a 5.26384155\n_cell_length_b 5.94325295\n_cell_length_c 10.44901011\n_cell_angle_alpha 89.02161268999998\n_cell_angle_beta 80.05865371\n_cell_angle_gamma 72.16652366999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9800509999999998 0.0018000000000000017 0.493774 1.0000\n Li Li2 1.0 0.9795379999999999 0.0018220000000000035 0.993775 1.0000\n Li Li3 1.0 0.020474000000000027 0.7481779999999999 0.256234 1.0000\n Li Li4 1.0 0.019926999999999993 0.748205 0.756251 1.0000\n Li Li5 1.0 0.0010280000000000055 0.23578699999999997 0.241718 1.0000\n Li Li6 1.0 0.0012799999999999815 0.23623500000000003 0.741298 1.0000\n Li Li7 1.0 0.998990999999999 0.514232 0.008274 1.0000\n Li Li8 1.0 0.9987230000000001 0.513789 0.508712 1.0000\n Co Co1 1.0 0.500004 0.874988 0.125017 1.0000\n Co Co2 1.0 0.49388000000000004 0.109193 0.873479 1.0000\n Co Co3 1.0 0.5060830000000001 0.640815 0.376539 1.0000\n Co Co4 1.0 0.500014 0.8750149999999999 0.624984 1.0000\n Co Co5 1.0 0.495215 0.108395 0.373036 1.0000\n Co Co6 1.0 0.5047860000000002 0.6415639999999999 0.8769429999999999 1.0000\n O O1 1.0 0.271534 0.931973 0.300957 1.0000\n O O2 1.0 0.27162900000000006 0.932314 0.801255 1.0000\n O O3 1.0 0.728343 0.8177209999999999 0.44877599999999995 1.0000\n O O4 1.0 0.7285239999999997 0.818001 0.949008 1.0000\n F F1 1.0 0.20858399999999996 0.184125 0.0558 1.0000\n F F2 1.0 0.208882 0.18316099999999996 0.55597 1.0000\n F F3 1.0 0.7914349999999999 0.5659099999999999 0.194194 1.0000\n F F4 1.0 0.7910920000000001 0.5668509999999999 0.694046 1.0000\n F F5 1.0 0.766825 0.04653 0.190461 1.0000\n F F6 1.0 0.7669769999999999 0.045555 0.690785 1.0000\n F F7 1.0 0.23321099999999997 0.703464 0.059512 1.0000\n F F8 1.0 0.2330599999999998 0.704404 0.559228 1.0000\n F F9 1.0 0.750243 0.306381 0.417878 1.0000\n F F10 1.0 0.748278 0.30692699999999995 0.917208 1.0000\n F F11 1.0 0.251675 0.443039 0.33278 1.0000\n F F12 1.0 0.24971399999999996 0.443624 0.83211 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6O4F12Co\n_chemical_formula_sum \"Li8 Co7 O4 F12\"\n_cell_length_a 5.26384155\n_cell_length_b 5.94325295\n_cell_length_c 10.44901011\n_cell_angle_alpha 89.02161268999998\n_cell_angle_beta 80.05865371\n_cell_angle_gamma 72.16652366999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9800509999999998 0.0018000000000000017 0.493774 1.0000\n Li Li2 1.0 0.9795379999999999 0.0018220000000000035 0.993775 1.0000\n Li Li3 1.0 0.020474000000000027 0.7481779999999999 0.256234 1.0000\n Li Li4 1.0 0.019926999999999993 0.748205 0.756251 1.0000\n Li Li5 1.0 0.0010280000000000055 0.23578699999999997 0.241718 1.0000\n Li Li6 1.0 0.0012799999999999815 0.23623500000000003 0.741298 1.0000\n Li Li7 1.0 0.998990999999999 0.514232 0.008274 1.0000\n Li Li8 1.0 0.9987230000000001 0.513789 0.508712 1.0000\n Co Co1 1.0 0.500004 0.874988 0.125017 1.0000\n Co Co2 1.0 0.49388000000000004 0.109193 0.873479 1.0000\n Co Co3 1.0 0.5060830000000001 0.640815 0.376539 1.0000\n Co Co4 1.0 0.500014 0.8750149999999999 0.624984 1.0000\n Co Co5 1.0 0.495215 0.108395 0.373036 1.0000\n Co Co6 1.0 0.5047860000000002 0.6415639999999999 0.8769429999999999 1.0000\n O O1 1.0 0.271534 0.931973 0.300957 1.0000\n O O2 1.0 0.27162900000000006 0.932314 0.801255 1.0000\n O O3 1.0 0.728343 0.8177209999999999 0.44877599999999995 1.0000\n O O4 1.0 0.7285239999999997 0.818001 0.949008 1.0000\n F F1 1.0 0.20858399999999996 0.184125 0.0558 1.0000\n F F2 1.0 0.208882 0.18316099999999996 0.55597 1.0000\n F F3 1.0 0.7914349999999999 0.5659099999999999 0.194194 1.0000\n F F4 1.0 0.7910920000000001 0.5668509999999999 0.694046 1.0000\n F F5 1.0 0.766825 0.04653 0.190461 1.0000\n F F6 1.0 0.7669769999999999 0.045555 0.690785 1.0000\n F F7 1.0 0.23321099999999997 0.703464 0.059512 1.0000\n F F8 1.0 0.2330599999999998 0.704404 0.559228 1.0000\n F F9 1.0 0.750243 0.306381 0.417878 1.0000\n F F10 1.0 0.748278 0.30692699999999995 0.917208 1.0000\n F F11 1.0 0.251675 0.443039 0.33278 1.0000\n F F12 1.0 0.24971399999999996 0.443624 0.83211 1.0000\n Co Co7 1.0 0.496814526 0.36443706200000003 0.2901976539999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6dcde456-a5e1-41e8-8145-0cac39c0076c", "mp_id": "mp-1192677", "action_prompt": "Insert a Ag atom in the line between atoms at indices 18 and 12, and the inserted atom must be 2.87 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13Ag\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13 Ag1\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n Ag Ag1 1.0 0.555333937 0.561170685 0.059650343999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0b7cc5d-ac70-4e64-8bce-359122bbe1d0", "mp_id": "mp-1336779", "action_prompt": "Insert a Ra atom in the line between atoms at indices 17 and 61, and the inserted atom must be 2.28 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu20Fe10S40\n_chemical_formula_sum \"Lu20 Fe10 S40\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu20Fe10S40Ra\n_chemical_formula_sum \"Lu20 Fe10 S40 Ra1\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n Ra Ra1 1.0 0.4401356 0.1829726400000002 0.8847810400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "581b40a2-496c-4653-b03c-806043ecacdf", "mp_id": "mp-1200075", "action_prompt": "Insert a Xe atom in the line between atoms at indices 28 and 26, and the inserted atom must be 3.08 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural H26Pt2C6N6Cl4O2\n_chemical_formula_sum \"H26 Pt2 C6 N6 Cl4 O2\"\n_cell_length_a 6.42302\n_cell_length_b 7.24643047\n_cell_length_c 12.074872770000002\n_cell_angle_alpha 105.79134456\n_cell_angle_beta 96.57896163\n_cell_angle_gamma 98.65231409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.4387530000000001 0.06485700000000004 0.287885 1.0000\n H H2 1.0 0.561247 0.9351430000000001 0.712115 1.0000\n H H3 1.0 0.605612 0.283226 0.326968 1.0000\n H H4 1.0 0.39438800000000007 0.7167740000000004 0.6730320000000001 1.0000\n H H5 1.0 0.6829280000000001 0.09300700000000005 0.361131 1.0000\n H H6 1.0 0.31707200000000013 0.9069930000000002 0.638869 1.0000\n H H7 1.0 0.838336 0.206862 0.563705 1.0000\n H H8 1.0 0.161664 0.793138 0.436295 1.0000\n H H9 1.0 0.8187050000000001 0.4398000000000001 0.6103080000000001 1.0000\n H H10 1.0 0.18129500000000007 0.5602 0.38969200000000004 1.0000\n H H11 1.0 0.729493 0.28412699999999996 0.682225 1.0000\n H H12 1.0 0.27050700000000005 0.7158730000000002 0.317775 1.0000\n H H13 1.0 0.336008 0.24686600000000003 0.9412910000000001 1.0000\n H H14 1.0 0.6639920000000001 0.753134 0.058709 1.0000\n H H15 1.0 0.330435 0.427871 0.075245 1.0000\n H H16 1.0 0.6695650000000001 0.572129 0.9247550000000001 1.0000\n H H17 1.0 0.310009 0.1783 0.07154 1.0000\n H H18 1.0 0.689991 0.8217000000000001 0.9284600000000002 1.0000\n H H19 1.0 0.7455630000000001 0.233608 0.056325 1.0000\n H H20 1.0 0.254437 0.766392 0.943675 1.0000\n H H21 1.0 0.970228 0.21143400000000007 0.15266100000000002 1.0000\n H H22 1.0 0.029772000000000052 0.7885660000000001 0.8473390000000001 1.0000\n H H23 1.0 0.9448240000000002 0.4422880000000001 0.134895 1.0000\n H H24 1.0 0.055176000000000024 0.557712 0.865105 1.0000\n H H25 1.0 0.05030799999999996 0.1646769999999999 0.817674 1.0000\n H H26 1.0 0.9496920000000001 0.835323 0.18232600000000002 1.0000\n Pt Pt1 1.0 0.4419150000000001 0.254601 0.506697 1.0000\n Pt Pt2 1.0 0.558085 0.745399 0.49330300000000005 1.0000\n C C1 1.0 0.265694 0.27668 0.021551 1.0000\n C C2 1.0 0.7343060000000002 0.7233200000000002 0.9784490000000001 1.0000\n C C3 1.0 0.916561 0.285118 0.089333 1.0000\n C C4 1.0 0.08343900000000008 0.714882 0.9106670000000002 1.0000\n C C5 1.0 0.9367340000000001 0.187429 0.880301 1.0000\n C C6 1.0 0.063266 0.812571 0.11969900000000001 1.0000\n N N1 1.0 0.555617 0.16108300000000006 0.35210400000000003 1.0000\n N N2 1.0 0.444383 0.8389170000000001 0.647896 1.0000\n N N3 1.0 0.742589 0.299627 0.60107 1.0000\n N N4 1.0 0.25741100000000006 0.700373 0.39893 1.0000\n N N5 1.0 0.03440399999999997 0.246266 0.992327 1.0000\n N N6 1.0 0.9655960000000001 0.753734 0.007673 1.0000\n Cl Cl1 1.0 0.323214 0.3693730000000002 0.6832570000000001 1.0000\n Cl Cl2 1.0 0.6767860000000002 0.6306270000000002 0.316743 1.0000\n Cl Cl3 1.0 0.10506000000000006 0.210555 0.397697 1.0000\n Cl Cl4 1.0 0.89494 0.789445 0.602303 1.0000\n O O1 1.0 0.739825 0.16115900000000014 0.8470920000000002 1.0000\n O O2 1.0 0.2601750000000001 0.8388410000000002 0.15290800000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural H26Pt2C6N6Cl4O2Xe\n_chemical_formula_sum \"H26 Pt2 C6 N6 Cl4 O2 Xe1\"\n_cell_length_a 6.42302\n_cell_length_b 7.24643047\n_cell_length_c 12.074872770000002\n_cell_angle_alpha 105.79134456\n_cell_angle_beta 96.57896163\n_cell_angle_gamma 98.65231409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.4387530000000001 0.06485700000000004 0.287885 1.0000\n H H2 1.0 0.561247 0.9351430000000001 0.712115 1.0000\n H H3 1.0 0.605612 0.283226 0.326968 1.0000\n H H4 1.0 0.39438800000000007 0.7167740000000004 0.6730320000000001 1.0000\n H H5 1.0 0.6829280000000001 0.09300700000000005 0.361131 1.0000\n H H6 1.0 0.31707200000000013 0.9069930000000002 0.638869 1.0000\n H H7 1.0 0.838336 0.206862 0.563705 1.0000\n H H8 1.0 0.161664 0.793138 0.436295 1.0000\n H H9 1.0 0.8187050000000001 0.4398000000000001 0.6103080000000001 1.0000\n H H10 1.0 0.18129500000000007 0.5602 0.38969200000000004 1.0000\n H H11 1.0 0.729493 0.28412699999999996 0.682225 1.0000\n H H12 1.0 0.27050700000000005 0.7158730000000002 0.317775 1.0000\n H H13 1.0 0.336008 0.24686600000000003 0.9412910000000001 1.0000\n H H14 1.0 0.6639920000000001 0.753134 0.058709 1.0000\n H H15 1.0 0.330435 0.427871 0.075245 1.0000\n H H16 1.0 0.6695650000000001 0.572129 0.9247550000000001 1.0000\n H H17 1.0 0.310009 0.1783 0.07154 1.0000\n H H18 1.0 0.689991 0.8217000000000001 0.9284600000000002 1.0000\n H H19 1.0 0.7455630000000001 0.233608 0.056325 1.0000\n H H20 1.0 0.254437 0.766392 0.943675 1.0000\n H H21 1.0 0.970228 0.21143400000000007 0.15266100000000002 1.0000\n H H22 1.0 0.029772000000000052 0.7885660000000001 0.8473390000000001 1.0000\n H H23 1.0 0.9448240000000002 0.4422880000000001 0.134895 1.0000\n H H24 1.0 0.055176000000000024 0.557712 0.865105 1.0000\n H H25 1.0 0.05030799999999996 0.1646769999999999 0.817674 1.0000\n H H26 1.0 0.9496920000000001 0.835323 0.18232600000000002 1.0000\n Pt Pt1 1.0 0.4419150000000001 0.254601 0.506697 1.0000\n Pt Pt2 1.0 0.558085 0.745399 0.49330300000000005 1.0000\n C C1 1.0 0.265694 0.27668 0.021551 1.0000\n C C2 1.0 0.7343060000000002 0.7233200000000002 0.9784490000000001 1.0000\n C C3 1.0 0.916561 0.285118 0.089333 1.0000\n C C4 1.0 0.08343900000000008 0.714882 0.9106670000000002 1.0000\n C C5 1.0 0.9367340000000001 0.187429 0.880301 1.0000\n C C6 1.0 0.063266 0.812571 0.11969900000000001 1.0000\n N N1 1.0 0.555617 0.16108300000000006 0.35210400000000003 1.0000\n N N2 1.0 0.444383 0.8389170000000001 0.647896 1.0000\n N N3 1.0 0.742589 0.299627 0.60107 1.0000\n N N4 1.0 0.25741100000000006 0.700373 0.39893 1.0000\n N N5 1.0 0.03440399999999997 0.246266 0.992327 1.0000\n N N6 1.0 0.9655960000000001 0.753734 0.007673 1.0000\n Cl Cl1 1.0 0.323214 0.3693730000000002 0.6832570000000001 1.0000\n Cl Cl2 1.0 0.6767860000000002 0.6306270000000002 0.316743 1.0000\n Cl Cl3 1.0 0.10506000000000006 0.210555 0.397697 1.0000\n Cl Cl4 1.0 0.89494 0.789445 0.602303 1.0000\n O O1 1.0 0.739825 0.16115900000000014 0.8470920000000002 1.0000\n O O2 1.0 0.2601750000000001 0.8388410000000002 0.15290800000000002 1.0000\n Xe Xe1 1.0 0.3578575830000001 0.26513268300000004 0.275282358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2aef213-6d7e-44ae-9ae2-2acbe82ae149", "mp_id": "mp-28684", "action_prompt": "Insert a Mo atom in the line between atoms at indices 18 and 86, and the inserted atom must be 0.94 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb14Se16F70\n_chemical_formula_sum \"Sb14 Se16 F70\"\n_cell_length_a 13.914392\n_cell_length_b 11.419592\n_cell_length_c 15.91966876\n_cell_angle_alpha 47.748210029999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.49999999999999994 0.5000000000000002 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.238242 0.46124500000000024 0.757191 1.0000\n Sb Sb4 1.0 0.738242 0.538755 0.742809 1.0000\n Sb Sb5 1.0 0.7617580000000003 0.5387550000000001 0.24280899999999997 1.0000\n Sb Sb6 1.0 0.261758 0.46124500000000024 0.257191 1.0000\n Sb Sb7 1.0 0.294736 0.023509 0.222774 1.0000\n Sb Sb8 1.0 0.794736 0.976491 0.277226 1.0000\n Sb Sb9 1.0 0.705264 0.976491 0.777226 1.0000\n Sb Sb10 1.0 0.205264 0.02350900000000008 0.722774 1.0000\n Sb Sb11 1.0 0.14293400000000003 0.5990840000000002 0.44609899999999997 1.0000\n Sb Sb12 1.0 0.642934 0.4009160000000001 0.053901 1.0000\n Sb Sb13 1.0 0.8570660000000001 0.4009160000000001 0.553901 1.0000\n Sb Sb14 1.0 0.357066 0.5990839999999998 0.946099 1.0000\n Se Se1 1.0 0.027021 0.031874000000000006 0.084043 1.0000\n Se Se2 1.0 0.527021 0.9681260000000003 0.415957 1.0000\n Se Se3 1.0 0.9729790000000003 0.9681260000000002 0.915957 1.0000\n Se Se4 1.0 0.472979 0.031873999999999986 0.584043 1.0000\n Se Se5 1.0 0.036765000000000006 0.817433 0.096583 1.0000\n Se Se6 1.0 0.536765 0.182567 0.403417 1.0000\n Se Se7 1.0 0.963235 0.1825670000000001 0.903417 1.0000\n Se Se8 1.0 0.4632350000000001 0.817433 0.596583 1.0000\n Se Se9 1.0 0.5830410000000003 0.9873470000000002 0.079188 1.0000\n Se Se10 1.0 0.08304100000000003 0.012653000000000022 0.420812 1.0000\n Se Se11 1.0 0.4169590000000001 0.012653000000000022 0.920812 1.0000\n Se Se12 1.0 0.916959 0.9873470000000001 0.579188 1.0000\n Se Se13 1.0 0.48282100000000017 0.18528600000000003 0.934329 1.0000\n Se Se14 1.0 0.9828210000000001 0.814714 0.565671 1.0000\n Se Se15 1.0 0.517179 0.814714 0.065671 1.0000\n Se Se16 1.0 0.017179 0.18528600000000003 0.434329 1.0000\n F F1 1.0 0.637633 0.5073590000000001 0.505058 1.0000\n F F2 1.0 0.137633 0.49264100000000005 0.9949419999999999 1.0000\n F F3 1.0 0.362367 0.492641 0.494942 1.0000\n F F4 1.0 0.862367 0.5073590000000001 0.005058 1.0000\n F F5 1.0 0.4952180000000001 0.348425 0.661868 1.0000\n F F6 1.0 0.9952190000000003 0.651575 0.838132 1.0000\n F F7 1.0 0.504782 0.651575 0.338132 1.0000\n F F8 1.0 0.004782 0.348425 0.161868 1.0000\n F F9 1.0 0.509289 0.3300730000000001 0.49949 1.0000\n F F10 1.0 0.009289 0.6699270000000002 0.00051 1.0000\n F F11 1.0 0.490711 0.6699270000000002 0.50051 1.0000\n F F12 1.0 0.9907110000000001 0.3300730000000002 0.9994899999999999 1.0000\n F F13 1.0 0.152086 0.4270770000000001 0.679783 1.0000\n F F14 1.0 0.652086 0.5729230000000002 0.820217 1.0000\n F F15 1.0 0.8479140000000003 0.572923 0.320217 1.0000\n F F16 1.0 0.34791400000000006 0.4270770000000001 0.179783 1.0000\n F F17 1.0 0.326329 0.30507100000000004 0.78828 1.0000\n F F18 1.0 0.826329 0.6949290000000001 0.71172 1.0000\n F F19 1.0 0.6736710000000001 0.6949290000000001 0.21172 1.0000\n F F20 1.0 0.173671 0.305071 0.28828 1.0000\n F F21 1.0 0.30194000000000004 0.620882 0.615679 1.0000\n F F22 1.0 0.80194 0.37911799999999996 0.884321 1.0000\n F F23 1.0 0.6980600000000002 0.379118 0.38432099999999997 1.0000\n F F24 1.0 0.1980600000000001 0.6208820000000002 0.115679 1.0000\n F F25 1.0 0.175759 0.2981310000000001 0.8976879999999999 1.0000\n F F26 1.0 0.675759 0.701869 0.602312 1.0000\n F F27 1.0 0.8242410000000002 0.7018689999999999 0.102312 1.0000\n F F28 1.0 0.324241 0.29813100000000003 0.397688 1.0000\n F F29 1.0 0.329865 0.4940520000000002 0.832143 1.0000\n F F30 1.0 0.829865 0.505948 0.667857 1.0000\n F F31 1.0 0.6701350000000004 0.505948 0.167857 1.0000\n F F32 1.0 0.170135 0.494052 0.332143 1.0000\n F F33 1.0 0.154648 0.6174300000000001 0.7277789999999998 1.0000\n F F34 1.0 0.654648 0.38256999999999997 0.772221 1.0000\n F F35 1.0 0.8453520000000003 0.38257 0.272221 1.0000\n F F36 1.0 0.34535200000000005 0.6174300000000001 0.227779 1.0000\n F F37 1.0 0.427037 0.9643910000000002 0.246893 1.0000\n F F38 1.0 0.9270370000000001 0.035608999999999974 0.253107 1.0000\n F F39 1.0 0.572963 0.03560900000000013 0.7531069999999999 1.0000\n F F40 1.0 0.072963 0.9643910000000002 0.746893 1.0000\n F F41 1.0 0.282464 0.992829 0.11925599999999999 1.0000\n F F42 1.0 0.782464 0.007171000000000068 0.380744 1.0000\n F F43 1.0 0.717536 0.007171000000000068 0.8807439999999999 1.0000\n F F44 1.0 0.21753600000000003 0.992829 0.619256 1.0000\n F F45 1.0 0.16057300000000005 0.071567 0.208001 1.0000\n F F46 1.0 0.6605730000000002 0.928433 0.291999 1.0000\n F F47 1.0 0.839427 0.928433 0.7919989999999999 1.0000\n F F48 1.0 0.3394270000000001 0.07156700000000007 0.708001 1.0000\n F F49 1.0 0.302581 0.03520400000000003 0.337025 1.0000\n F F50 1.0 0.8025810000000001 0.964796 0.162975 1.0000\n F F51 1.0 0.697419 0.9647960000000004 0.662975 1.0000\n F F52 1.0 0.1974190000000001 0.03520400000000007 0.8370249999999999 1.0000\n F F53 1.0 0.329393 0.24106 0.10317 1.0000\n F F54 1.0 0.829393 0.75894 0.39683 1.0000\n F F55 1.0 0.670607 0.75894 0.8968299999999999 1.0000\n F F56 1.0 0.170607 0.24106000000000005 0.60317 1.0000\n F F57 1.0 0.260077 0.795782 0.346204 1.0000\n F F58 1.0 0.7600770000000003 0.20421800000000004 0.153796 1.0000\n F F59 1.0 0.739923 0.20421800000000012 0.653796 1.0000\n F F60 1.0 0.23992300000000008 0.795782 0.846204 1.0000\n F F61 1.0 0.0 0.5000000000000002 0.4999999999999999 1.0000\n F F62 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F63 1.0 0.097207 0.7341770000000001 0.473068 1.0000\n F F64 1.0 0.597207 0.265823 0.026932 1.0000\n F F65 1.0 0.9027930000000001 0.265823 0.526932 1.0000\n F F66 1.0 0.4027930000000002 0.7341770000000001 0.973068 1.0000\n F F67 1.0 0.081516 0.7453090000000002 0.296253 1.0000\n F F68 1.0 0.5815160000000003 0.254691 0.203747 1.0000\n F F69 1.0 0.918484 0.254691 0.703747 1.0000\n F F70 1.0 0.418484 0.7453090000000003 0.796253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb14Se16F70Mo\n_chemical_formula_sum \"Sb14 Se16 F70 Mo1\"\n_cell_length_a 13.914392\n_cell_length_b 11.419592\n_cell_length_c 15.91966876\n_cell_angle_alpha 47.748210029999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.49999999999999994 0.5000000000000002 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.238242 0.46124500000000024 0.757191 1.0000\n Sb Sb4 1.0 0.738242 0.538755 0.742809 1.0000\n Sb Sb5 1.0 0.7617580000000003 0.5387550000000001 0.24280899999999997 1.0000\n Sb Sb6 1.0 0.261758 0.46124500000000024 0.257191 1.0000\n Sb Sb7 1.0 0.294736 0.023509 0.222774 1.0000\n Sb Sb8 1.0 0.794736 0.976491 0.277226 1.0000\n Sb Sb9 1.0 0.705264 0.976491 0.777226 1.0000\n Sb Sb10 1.0 0.205264 0.02350900000000008 0.722774 1.0000\n Sb Sb11 1.0 0.14293400000000003 0.5990840000000002 0.44609899999999997 1.0000\n Sb Sb12 1.0 0.642934 0.4009160000000001 0.053901 1.0000\n Sb Sb13 1.0 0.8570660000000001 0.4009160000000001 0.553901 1.0000\n Sb Sb14 1.0 0.357066 0.5990839999999998 0.946099 1.0000\n Se Se1 1.0 0.027021 0.031874000000000006 0.084043 1.0000\n Se Se2 1.0 0.527021 0.9681260000000003 0.415957 1.0000\n Se Se3 1.0 0.9729790000000003 0.9681260000000002 0.915957 1.0000\n Se Se4 1.0 0.472979 0.031873999999999986 0.584043 1.0000\n Se Se5 1.0 0.036765000000000006 0.817433 0.096583 1.0000\n Se Se6 1.0 0.536765 0.182567 0.403417 1.0000\n Se Se7 1.0 0.963235 0.1825670000000001 0.903417 1.0000\n Se Se8 1.0 0.4632350000000001 0.817433 0.596583 1.0000\n Se Se9 1.0 0.5830410000000003 0.9873470000000002 0.079188 1.0000\n Se Se10 1.0 0.08304100000000003 0.012653000000000022 0.420812 1.0000\n Se Se11 1.0 0.4169590000000001 0.012653000000000022 0.920812 1.0000\n Se Se12 1.0 0.916959 0.9873470000000001 0.579188 1.0000\n Se Se13 1.0 0.48282100000000017 0.18528600000000003 0.934329 1.0000\n Se Se14 1.0 0.9828210000000001 0.814714 0.565671 1.0000\n Se Se15 1.0 0.517179 0.814714 0.065671 1.0000\n Se Se16 1.0 0.017179 0.18528600000000003 0.434329 1.0000\n F F1 1.0 0.637633 0.5073590000000001 0.505058 1.0000\n F F2 1.0 0.137633 0.49264100000000005 0.9949419999999999 1.0000\n F F3 1.0 0.362367 0.492641 0.494942 1.0000\n F F4 1.0 0.862367 0.5073590000000001 0.005058 1.0000\n F F5 1.0 0.4952180000000001 0.348425 0.661868 1.0000\n F F6 1.0 0.9952190000000003 0.651575 0.838132 1.0000\n F F7 1.0 0.504782 0.651575 0.338132 1.0000\n F F8 1.0 0.004782 0.348425 0.161868 1.0000\n F F9 1.0 0.509289 0.3300730000000001 0.49949 1.0000\n F F10 1.0 0.009289 0.6699270000000002 0.00051 1.0000\n F F11 1.0 0.490711 0.6699270000000002 0.50051 1.0000\n F F12 1.0 0.9907110000000001 0.3300730000000002 0.9994899999999999 1.0000\n F F13 1.0 0.152086 0.4270770000000001 0.679783 1.0000\n F F14 1.0 0.652086 0.5729230000000002 0.820217 1.0000\n F F15 1.0 0.8479140000000003 0.572923 0.320217 1.0000\n F F16 1.0 0.34791400000000006 0.4270770000000001 0.179783 1.0000\n F F17 1.0 0.326329 0.30507100000000004 0.78828 1.0000\n F F18 1.0 0.826329 0.6949290000000001 0.71172 1.0000\n F F19 1.0 0.6736710000000001 0.6949290000000001 0.21172 1.0000\n F F20 1.0 0.173671 0.305071 0.28828 1.0000\n F F21 1.0 0.30194000000000004 0.620882 0.615679 1.0000\n F F22 1.0 0.80194 0.37911799999999996 0.884321 1.0000\n F F23 1.0 0.6980600000000002 0.379118 0.38432099999999997 1.0000\n F F24 1.0 0.1980600000000001 0.6208820000000002 0.115679 1.0000\n F F25 1.0 0.175759 0.2981310000000001 0.8976879999999999 1.0000\n F F26 1.0 0.675759 0.701869 0.602312 1.0000\n F F27 1.0 0.8242410000000002 0.7018689999999999 0.102312 1.0000\n F F28 1.0 0.324241 0.29813100000000003 0.397688 1.0000\n F F29 1.0 0.329865 0.4940520000000002 0.832143 1.0000\n F F30 1.0 0.829865 0.505948 0.667857 1.0000\n F F31 1.0 0.6701350000000004 0.505948 0.167857 1.0000\n F F32 1.0 0.170135 0.494052 0.332143 1.0000\n F F33 1.0 0.154648 0.6174300000000001 0.7277789999999998 1.0000\n F F34 1.0 0.654648 0.38256999999999997 0.772221 1.0000\n F F35 1.0 0.8453520000000003 0.38257 0.272221 1.0000\n F F36 1.0 0.34535200000000005 0.6174300000000001 0.227779 1.0000\n F F37 1.0 0.427037 0.9643910000000002 0.246893 1.0000\n F F38 1.0 0.9270370000000001 0.035608999999999974 0.253107 1.0000\n F F39 1.0 0.572963 0.03560900000000013 0.7531069999999999 1.0000\n F F40 1.0 0.072963 0.9643910000000002 0.746893 1.0000\n F F41 1.0 0.282464 0.992829 0.11925599999999999 1.0000\n F F42 1.0 0.782464 0.007171000000000068 0.380744 1.0000\n F F43 1.0 0.717536 0.007171000000000068 0.8807439999999999 1.0000\n F F44 1.0 0.21753600000000003 0.992829 0.619256 1.0000\n F F45 1.0 0.16057300000000005 0.071567 0.208001 1.0000\n F F46 1.0 0.6605730000000002 0.928433 0.291999 1.0000\n F F47 1.0 0.839427 0.928433 0.7919989999999999 1.0000\n F F48 1.0 0.3394270000000001 0.07156700000000007 0.708001 1.0000\n F F49 1.0 0.302581 0.03520400000000003 0.337025 1.0000\n F F50 1.0 0.8025810000000001 0.964796 0.162975 1.0000\n F F51 1.0 0.697419 0.9647960000000004 0.662975 1.0000\n F F52 1.0 0.1974190000000001 0.03520400000000007 0.8370249999999999 1.0000\n F F53 1.0 0.329393 0.24106 0.10317 1.0000\n F F54 1.0 0.829393 0.75894 0.39683 1.0000\n F F55 1.0 0.670607 0.75894 0.8968299999999999 1.0000\n F F56 1.0 0.170607 0.24106000000000005 0.60317 1.0000\n F F57 1.0 0.260077 0.795782 0.346204 1.0000\n F F58 1.0 0.7600770000000003 0.20421800000000004 0.153796 1.0000\n F F59 1.0 0.739923 0.20421800000000012 0.653796 1.0000\n F F60 1.0 0.23992300000000008 0.795782 0.846204 1.0000\n F F61 1.0 0.0 0.5000000000000002 0.4999999999999999 1.0000\n F F62 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F63 1.0 0.097207 0.7341770000000001 0.473068 1.0000\n F F64 1.0 0.597207 0.265823 0.026932 1.0000\n F F65 1.0 0.9027930000000001 0.265823 0.526932 1.0000\n F F66 1.0 0.4027930000000002 0.7341770000000001 0.973068 1.0000\n F F67 1.0 0.081516 0.7453090000000002 0.296253 1.0000\n F F68 1.0 0.5815160000000003 0.254691 0.203747 1.0000\n F F69 1.0 0.918484 0.254691 0.703747 1.0000\n F F70 1.0 0.418484 0.7453090000000003 0.796253 1.0000\n Mo Mo1 1.0 0.07964090400000001 0.813276008 0.144510232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a2a0ecc-44fb-49af-b9b5-b8f547d1e9cf", "mp_id": "mp-2228398", "action_prompt": "Insert a Tl atom in the line between atoms at indices 10 and 18, and the inserted atom must be 1.20 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo6O9F3\n_chemical_formula_sum \"Mg1 Co6 O9 F3\"\n_cell_length_a 4.96812265\n_cell_length_b 4.97965833\n_cell_length_c 8.61320675\n_cell_angle_alpha 89.06827837\n_cell_angle_beta 91.67215628\n_cell_angle_gamma 102.36653829000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.03696050000000002 0.51726342 0.9981876800000001 1.0000\n Co Co1 1.0 0.9866518 0.0018377599999999995 0.99584989 1.0000\n Co Co2 1.0 0.99828571 0.9932837000000001 0.33247378 1.0000\n Co Co3 1.0 0.02234830000000002 0.98038405 0.65823264 1.0000\n Co Co4 1.0 0.57102163 0.40687443 0.17829427 1.0000\n Co Co5 1.0 0.51138534 0.48862726 0.82267776 1.0000\n Co Co6 1.0 0.4288594499999999 0.56886753 0.49240140000000004 1.0000\n O O1 1.0 0.13765297 0.82523092 0.8404933600000003 1.0000\n O O2 1.0 0.17768351 0.80950012 0.49142946 1.0000\n O O3 1.0 0.30747382 0.29915612 0.33605911 1.0000\n O O4 1.0 0.31374046 0.29228047 0.9957543400000001 1.0000\n O O5 1.0 0.29496831 0.32174692 0.65769661 1.0000\n O O6 1.0 0.67011985 0.71344579 0.65956722 1.0000\n O O7 1.0 0.69709368 0.678203 0.0006031 1.0000\n O O8 1.0 0.68337364 0.68997652 0.33403485 1.0000\n O O9 1.0 0.83770082 0.19537202 0.15854515 1.0000\n F F1 1.0 0.17407872 0.79064304 0.16060137 1.0000\n F F2 1.0 0.8201269000000001 0.24429882 0.8366554800000002 1.0000\n F F3 1.0 0.83047457 0.1691181 0.50044552 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo6O9F3Tl\n_chemical_formula_sum \"Mg1 Co6 O9 F3 Tl1\"\n_cell_length_a 4.96812265\n_cell_length_b 4.97965833\n_cell_length_c 8.61320675\n_cell_angle_alpha 89.06827837\n_cell_angle_beta 91.67215628\n_cell_angle_gamma 102.36653829000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.03696050000000002 0.51726342 0.9981876800000001 1.0000\n Co Co1 1.0 0.9866518 0.0018377599999999995 0.99584989 1.0000\n Co Co2 1.0 0.99828571 0.9932837000000001 0.33247378 1.0000\n Co Co3 1.0 0.02234830000000002 0.98038405 0.65823264 1.0000\n Co Co4 1.0 0.57102163 0.40687443 0.17829427 1.0000\n Co Co5 1.0 0.51138534 0.48862726 0.82267776 1.0000\n Co Co6 1.0 0.4288594499999999 0.56886753 0.49240140000000004 1.0000\n O O1 1.0 0.13765297 0.82523092 0.8404933600000003 1.0000\n O O2 1.0 0.17768351 0.80950012 0.49142946 1.0000\n O O3 1.0 0.30747382 0.29915612 0.33605911 1.0000\n O O4 1.0 0.31374046 0.29228047 0.9957543400000001 1.0000\n O O5 1.0 0.29496831 0.32174692 0.65769661 1.0000\n O O6 1.0 0.67011985 0.71344579 0.65956722 1.0000\n O O7 1.0 0.69709368 0.678203 0.0006031 1.0000\n O O8 1.0 0.68337364 0.68997652 0.33403485 1.0000\n O O9 1.0 0.83770082 0.19537202 0.15854515 1.0000\n F F1 1.0 0.17407872 0.79064304 0.16060137 1.0000\n F F2 1.0 0.8201269000000001 0.24429882 0.8366554800000002 1.0000\n F F3 1.0 0.83047457 0.1691181 0.50044552 1.0000\n Tl Tl1 1.0 0.43413950763 0.26358363779 0.88034738494 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70668aa8-2663-493b-be06-c23cfc267fc4", "mp_id": "mp-1095109", "action_prompt": "Insert a Nh atom in the line between atoms at indices 6 and 2, and the inserted atom must be 7.04 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2BiIrO6\n_chemical_formula_sum \"Ba2 Bi1 Ir1 O6\"\n_cell_length_a 6.07830403\n_cell_length_b 6.07830403\n_cell_length_c 6.078304029999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ba Ba2 1.0 0.750000000000001 0.75 0.7499999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.5000000000000003 0.49999999999999983 0.4999999999999999 1.0000\n O O1 1.0 0.7320700000000001 0.26793 0.26793 1.0000\n O O2 1.0 0.7320700000000001 0.26793000000000006 0.73207 1.0000\n O O3 1.0 0.7320700000000001 0.73207 0.26793 1.0000\n O O4 1.0 0.26793 0.7320699999999999 0.73207 1.0000\n O O5 1.0 0.26793000000000006 0.73207 0.26793 1.0000\n O O6 1.0 0.2679299999999999 0.26793000000000006 0.73207 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2BiIrO6Nh\n_chemical_formula_sum \"Ba2 Bi1 Ir1 O6 Nh1\"\n_cell_length_a 6.07830403\n_cell_length_b 6.07830403\n_cell_length_c 6.078304029999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ba Ba2 1.0 0.750000000000001 0.75 0.7499999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.5000000000000003 0.49999999999999983 0.4999999999999999 1.0000\n O O1 1.0 0.7320700000000001 0.26793 0.26793 1.0000\n O O2 1.0 0.7320700000000001 0.26793000000000006 0.73207 1.0000\n O O3 1.0 0.7320700000000001 0.73207 0.26793 1.0000\n O O4 1.0 0.26793 0.7320699999999999 0.73207 1.0000\n O O5 1.0 0.26793000000000006 0.73207 0.26793 1.0000\n O O6 1.0 0.2679299999999999 0.26793000000000006 0.73207 1.0000\n Nh Nh1 1.0 0.14275365000000004 0.14275364999999995 0.05224635 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "109e6817-f04b-4dcd-b1e5-3f25f9a73a33", "mp_id": "mp-1226415", "action_prompt": "Insert a Yb atom in the line between atoms at indices 23 and 21, and the inserted atom must be 3.39 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Mo4O19\n_chemical_formula_sum \"Co4 Mo4 O19\"\n_cell_length_a 6.872225\n_cell_length_b 6.94423398\n_cell_length_c 9.42774129\n_cell_angle_alpha 76.97480465\n_cell_angle_beta 81.31897182\n_cell_angle_gamma 74.9666926\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.8329399999999999 0.350477 0.307024 1.0000\n Co Co2 1.0 0.165617 0.6482529999999999 0.693072 1.0000\n Co Co3 1.0 0.8039240000000002 0.167827 0.031841 1.0000\n Co Co4 1.0 0.19983899999999993 0.828521 0.967005 1.0000\n Mo Mo1 1.0 0.757749 0.70193 0.945683 1.0000\n Mo Mo2 1.0 0.24276200000000003 0.29751 0.054428 1.0000\n Mo Mo3 1.0 0.9890530000000001 0.805928 0.320164 1.0000\n Mo Mo4 1.0 0.011328999999999995 0.19388000000000005 0.678851 1.0000\n O O1 1.0 0.8745900000000001 0.6828650000000002 0.764208 1.0000\n O O2 1.0 0.125015 0.3164739999999999 0.235674 1.0000\n O O3 1.0 0.07670499999999993 0.7767710000000001 0.49227799999999994 1.0000\n O O4 1.0 0.921446 0.22358100000000003 0.507566 1.0000\n O O5 1.0 0.20470200000000005 0.7495919999999998 0.192636 1.0000\n O O6 1.0 0.795778 0.25 0.80663 1.0000\n O O7 1.0 0.7950490000000003 0.45393199999999995 0.069366 1.0000\n O O8 1.0 0.20379000000000005 0.545574 0.930743 1.0000\n O O9 1.0 0.836851 0.628978 0.328044 1.0000\n O O10 1.0 0.163259 0.370953 0.672058 1.0000\n O O11 1.0 0.854797 0.077153 0.252773 1.0000\n O O12 1.0 0.14592200000000002 0.923456 0.746822 1.0000\n O O13 1.0 0.873348 0.865582 0.014748 1.0000\n O O14 1.0 0.128329 0.13259599999999996 0.985333 1.0000\n O O15 1.0 0.5926180000000001 0.38340999999999986 0.352804 1.0000\n O O16 1.0 0.40575799999999995 0.615254 0.647069 1.0000\n O O17 1.0 0.49751900000000004 0.81096 0.937524 1.0000\n O O18 1.0 0.503549 0.19206 0.062257 1.0000\n O O19 1.0 0.454762 0.020480999999999992 0.460398 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Mo4O19Yb\n_chemical_formula_sum \"Co4 Mo4 O19 Yb1\"\n_cell_length_a 6.872225\n_cell_length_b 6.94423398\n_cell_length_c 9.42774129\n_cell_angle_alpha 76.97480465\n_cell_angle_beta 81.31897182\n_cell_angle_gamma 74.9666926\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.8329399999999999 0.350477 0.307024 1.0000\n Co Co2 1.0 0.165617 0.6482529999999999 0.693072 1.0000\n Co Co3 1.0 0.8039240000000002 0.167827 0.031841 1.0000\n Co Co4 1.0 0.19983899999999993 0.828521 0.967005 1.0000\n Mo Mo1 1.0 0.757749 0.70193 0.945683 1.0000\n Mo Mo2 1.0 0.24276200000000003 0.29751 0.054428 1.0000\n Mo Mo3 1.0 0.9890530000000001 0.805928 0.320164 1.0000\n Mo Mo4 1.0 0.011328999999999995 0.19388000000000005 0.678851 1.0000\n O O1 1.0 0.8745900000000001 0.6828650000000002 0.764208 1.0000\n O O2 1.0 0.125015 0.3164739999999999 0.235674 1.0000\n O O3 1.0 0.07670499999999993 0.7767710000000001 0.49227799999999994 1.0000\n O O4 1.0 0.921446 0.22358100000000003 0.507566 1.0000\n O O5 1.0 0.20470200000000005 0.7495919999999998 0.192636 1.0000\n O O6 1.0 0.795778 0.25 0.80663 1.0000\n O O7 1.0 0.7950490000000003 0.45393199999999995 0.069366 1.0000\n O O8 1.0 0.20379000000000005 0.545574 0.930743 1.0000\n O O9 1.0 0.836851 0.628978 0.328044 1.0000\n O O10 1.0 0.163259 0.370953 0.672058 1.0000\n O O11 1.0 0.854797 0.077153 0.252773 1.0000\n O O12 1.0 0.14592200000000002 0.923456 0.746822 1.0000\n O O13 1.0 0.873348 0.865582 0.014748 1.0000\n O O14 1.0 0.128329 0.13259599999999996 0.985333 1.0000\n O O15 1.0 0.5926180000000001 0.38340999999999986 0.352804 1.0000\n O O16 1.0 0.40575799999999995 0.615254 0.647069 1.0000\n O O17 1.0 0.49751900000000004 0.81096 0.937524 1.0000\n O O18 1.0 0.503549 0.19206 0.062257 1.0000\n O O19 1.0 0.454762 0.020480999999999992 0.460398 1.0000\n Yb Yb1 1.0 0.204067117 0.264361634 0.892986928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c440207-2c4a-4548-9c18-8e7035a88da3", "mp_id": "mp-603241", "action_prompt": "Insert a Pa atom in the line between atoms at indices 44 and 62, and the inserted atom must be 1.35 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40Pa\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40 Pa1\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n Pa Pa1 1.0 0.42179647600000003 0.175793806 0.775898282 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fbd2ccf-1f4e-4822-870b-b7be03d78811", "mp_id": "mp-561286", "action_prompt": "Insert a Fl atom in the line between atoms at indices 38 and 13, and the inserted atom must be 0.73 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn20S20\n_chemical_formula_sum \"Zn20 S20\"\n_cell_length_a 3.80866991\n_cell_length_b 3.8086698999999995\n_cell_length_c 62.26385349\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.40000403 1.0000\n Zn Zn2 1.0 0.33333300000000016 0.666667 0.44998259 1.0000\n Zn Zn3 1.0 0.6666670000000003 0.333333 0.200019 1.0000\n Zn Zn4 1.0 0.6666670000000003 0.333333 0.65000435 1.0000\n Zn Zn5 1.0 0.33333300000000016 0.666667 0.700019 1.0000\n Zn Zn6 1.0 0.0 0.0 0.60000629 1.0000\n Zn Zn7 1.0 0.6666670000000003 0.333333 0.94998259 1.0000\n Zn Zn8 1.0 0.0 0.0 0.10000629 1.0000\n Zn Zn9 1.0 0.6666670000000003 0.333333 0.35002224 1.0000\n Zn Zn10 1.0 0.6666670000000003 0.333333 0.05005324 1.0000\n Zn Zn11 1.0 0.0 0.0 0.90000403 1.0000\n Zn Zn12 1.0 0.33333300000000016 0.666667 0.55005324 1.0000\n Zn Zn13 1.0 0.0 0.0 0.25000318 1.0000\n Zn Zn14 1.0 0.33333300000000016 0.666667 0.85002224 1.0000\n Zn Zn15 1.0 0.0 0.0 0.75000318 1.0000\n Zn Zn16 1.0 0.6666670000000003 0.333333 0.50001964 1.0000\n Zn Zn17 1.0 0.33333300000000016 0.666667 0.15000435000000004 1.0000\n Zn Zn18 1.0 0.6666670000000003 0.333333 0.8000066 1.0000\n Zn Zn19 1.0 0.33333300000000016 0.666667 0.3000066 1.0000\n Zn Zn20 1.0 0.33333300000000016 0.666667 1.964e-05 1.0000\n S S1 1.0 0.6666670000000003 0.333333 0.23748632 1.0000\n S S2 1.0 0.6666670000000003 0.333333 0.83748948 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.88748952 1.0000\n S S4 1.0 0.33333300000000016 0.666667 0.33748948 1.0000\n S S5 1.0 0.0 0.0 0.78748593 1.0000\n S S6 1.0 0.6666670000000003 0.333333 0.0874974 1.0000\n S S7 1.0 0.33333300000000016 0.666667 0.48744179 1.0000\n S S8 1.0 0.0 0.0 0.28748593 1.0000\n S S9 1.0 0.0 0.0 0.1374861 1.0000\n S S10 1.0 0.6666670000000003 0.333333 0.6874865 1.0000\n S S11 1.0 0.33333300000000016 0.666667 0.03753052 1.0000\n S S12 1.0 0.6666670000000003 0.333333 0.98744179 1.0000\n S S13 1.0 0.6666670000000003 0.333333 0.53753052 1.0000\n S S14 1.0 0.6666670000000003 0.333333 0.38748952 1.0000\n S S15 1.0 0.33333300000000016 0.666667 0.73748632 1.0000\n S S16 1.0 0.33333300000000016 0.666667 0.1874865 1.0000\n S S17 1.0 0.0 0.0 0.6374861 1.0000\n S S18 1.0 0.33333300000000016 0.666667 0.5874974 1.0000\n S S19 1.0 0.0 0.0 0.93748025 1.0000\n S S20 1.0 0.0 0.0 0.43748025 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn20S20Fl\n_chemical_formula_sum \"Zn20 S20 Fl1\"\n_cell_length_a 3.80866991\n_cell_length_b 3.8086698999999995\n_cell_length_c 62.26385349\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.40000403 1.0000\n Zn Zn2 1.0 0.33333300000000016 0.666667 0.44998259 1.0000\n Zn Zn3 1.0 0.6666670000000003 0.333333 0.200019 1.0000\n Zn Zn4 1.0 0.6666670000000003 0.333333 0.65000435 1.0000\n Zn Zn5 1.0 0.33333300000000016 0.666667 0.700019 1.0000\n Zn Zn6 1.0 0.0 0.0 0.60000629 1.0000\n Zn Zn7 1.0 0.6666670000000003 0.333333 0.94998259 1.0000\n Zn Zn8 1.0 0.0 0.0 0.10000629 1.0000\n Zn Zn9 1.0 0.6666670000000003 0.333333 0.35002224 1.0000\n Zn Zn10 1.0 0.6666670000000003 0.333333 0.05005324 1.0000\n Zn Zn11 1.0 0.0 0.0 0.90000403 1.0000\n Zn Zn12 1.0 0.33333300000000016 0.666667 0.55005324 1.0000\n Zn Zn13 1.0 0.0 0.0 0.25000318 1.0000\n Zn Zn14 1.0 0.33333300000000016 0.666667 0.85002224 1.0000\n Zn Zn15 1.0 0.0 0.0 0.75000318 1.0000\n Zn Zn16 1.0 0.6666670000000003 0.333333 0.50001964 1.0000\n Zn Zn17 1.0 0.33333300000000016 0.666667 0.15000435000000004 1.0000\n Zn Zn18 1.0 0.6666670000000003 0.333333 0.8000066 1.0000\n Zn Zn19 1.0 0.33333300000000016 0.666667 0.3000066 1.0000\n Zn Zn20 1.0 0.33333300000000016 0.666667 1.964e-05 1.0000\n S S1 1.0 0.6666670000000003 0.333333 0.23748632 1.0000\n S S2 1.0 0.6666670000000003 0.333333 0.83748948 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.88748952 1.0000\n S S4 1.0 0.33333300000000016 0.666667 0.33748948 1.0000\n S S5 1.0 0.0 0.0 0.78748593 1.0000\n S S6 1.0 0.6666670000000003 0.333333 0.0874974 1.0000\n S S7 1.0 0.33333300000000016 0.666667 0.48744179 1.0000\n S S8 1.0 0.0 0.0 0.28748593 1.0000\n S S9 1.0 0.0 0.0 0.1374861 1.0000\n S S10 1.0 0.6666670000000003 0.333333 0.6874865 1.0000\n S S11 1.0 0.33333300000000016 0.666667 0.03753052 1.0000\n S S12 1.0 0.6666670000000003 0.333333 0.98744179 1.0000\n S S13 1.0 0.6666670000000003 0.333333 0.53753052 1.0000\n S S14 1.0 0.6666670000000003 0.333333 0.38748952 1.0000\n S S15 1.0 0.33333300000000016 0.666667 0.73748632 1.0000\n S S16 1.0 0.33333300000000016 0.666667 0.1874865 1.0000\n S S17 1.0 0.0 0.0 0.6374861 1.0000\n S S18 1.0 0.33333300000000016 0.666667 0.5874974 1.0000\n S S19 1.0 0.0 0.0 0.93748025 1.0000\n S S20 1.0 0.0 0.0 0.43748025 1.0000\n Fl Fl1 1.0 0.04166662500000002 0.083333375 0.92654799875 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20e59ec3-4444-4edb-8ded-76453c7d741f", "mp_id": "mp-27197", "action_prompt": "Insert a Hg atom in the line between atoms at indices 3 and 13, and the inserted atom must be 1.90 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8As4O14\n_chemical_formula_sum \"Na8 As4 O14\"\n_cell_length_a 5.84356663\n_cell_length_b 5.843566630000001\n_cell_length_c 12.222710270000002\n_cell_angle_alpha 88.52213325999999\n_cell_angle_beta 88.52213325999999\n_cell_angle_gamma 118.70149885999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.02202821000000001 0.66619399 0.87150103 1.0000\n Na Na2 1.0 0.3338060099999999 0.9779717900000001 0.62849897 1.0000\n Na Na3 1.0 0.97797179 0.33380601 0.12849897 1.0000\n Na Na4 1.0 0.66619399 0.022028210000000003 0.37150102999999995 1.0000\n Na Na5 1.0 0.29525929 0.3197456 0.40390327 1.0000\n Na Na6 1.0 0.6802544 0.70474071 0.09609673 1.0000\n Na Na7 1.0 0.70474071 0.6802544 0.59609673 1.0000\n Na Na8 1.0 0.3197456 0.29525929 0.90390327 1.0000\n As As1 1.0 0.9931749400000001 0.29667568000000005 0.63830142 1.0000\n As As2 1.0 0.70332432 0.0068250599999999965 0.86169858 1.0000\n As As3 1.0 0.00682505999999998 0.70332432 0.36169858 1.0000\n As As4 1.0 0.29667568 0.99317494 0.13830142 1.0000\n O O1 1.0 0.55507641 0.9772913899999999 0.18648303000000002 1.0000\n O O2 1.0 0.022708609999999962 0.4449235899999999 0.31351697 1.0000\n O O3 1.0 0.44492359 0.022708610000000008 0.81351697 1.0000\n O O4 1.0 0.9772913899999999 0.55507641 0.68648303 1.0000\n O O5 1.0 0.35901737 0.29142044 0.09324406 1.0000\n O O6 1.0 0.70857956 0.64098263 0.40675594 1.0000\n O O7 1.0 0.64098263 0.70857956 0.90675594 1.0000\n O O8 1.0 0.2914204399999999 0.3590173699999999 0.59324406 1.0000\n O O9 1.0 0.1131747699999999 0.75693997 0.05444064 1.0000\n O O10 1.0 0.24306003000000007 0.8868252300000001 0.44555936 1.0000\n O O11 1.0 0.88682523 0.24306002999999998 0.94555936 1.0000\n O O12 1.0 0.75693997 0.11317476999999998 0.55444064 1.0000\n O O13 1.0 0.93495955 0.06504045 0.75 1.0000\n O O14 1.0 0.06504044999999999 0.93495955 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8As4O14Hg\n_chemical_formula_sum \"Na8 As4 O14 Hg1\"\n_cell_length_a 5.84356663\n_cell_length_b 5.843566630000001\n_cell_length_c 12.222710270000002\n_cell_angle_alpha 88.52213325999999\n_cell_angle_beta 88.52213325999999\n_cell_angle_gamma 118.70149885999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.02202821000000001 0.66619399 0.87150103 1.0000\n Na Na2 1.0 0.3338060099999999 0.9779717900000001 0.62849897 1.0000\n Na Na3 1.0 0.97797179 0.33380601 0.12849897 1.0000\n Na Na4 1.0 0.66619399 0.022028210000000003 0.37150102999999995 1.0000\n Na Na5 1.0 0.29525929 0.3197456 0.40390327 1.0000\n Na Na6 1.0 0.6802544 0.70474071 0.09609673 1.0000\n Na Na7 1.0 0.70474071 0.6802544 0.59609673 1.0000\n Na Na8 1.0 0.3197456 0.29525929 0.90390327 1.0000\n As As1 1.0 0.9931749400000001 0.29667568000000005 0.63830142 1.0000\n As As2 1.0 0.70332432 0.0068250599999999965 0.86169858 1.0000\n As As3 1.0 0.00682505999999998 0.70332432 0.36169858 1.0000\n As As4 1.0 0.29667568 0.99317494 0.13830142 1.0000\n O O1 1.0 0.55507641 0.9772913899999999 0.18648303000000002 1.0000\n O O2 1.0 0.022708609999999962 0.4449235899999999 0.31351697 1.0000\n O O3 1.0 0.44492359 0.022708610000000008 0.81351697 1.0000\n O O4 1.0 0.9772913899999999 0.55507641 0.68648303 1.0000\n O O5 1.0 0.35901737 0.29142044 0.09324406 1.0000\n O O6 1.0 0.70857956 0.64098263 0.40675594 1.0000\n O O7 1.0 0.64098263 0.70857956 0.90675594 1.0000\n O O8 1.0 0.2914204399999999 0.3590173699999999 0.59324406 1.0000\n O O9 1.0 0.1131747699999999 0.75693997 0.05444064 1.0000\n O O10 1.0 0.24306003000000007 0.8868252300000001 0.44555936 1.0000\n O O11 1.0 0.88682523 0.24306002999999998 0.94555936 1.0000\n O O12 1.0 0.75693997 0.11317476999999998 0.55444064 1.0000\n O O13 1.0 0.93495955 0.06504045 0.75 1.0000\n O O14 1.0 0.06504044999999999 0.93495955 0.25 1.0000\n Hg Hg1 1.0 0.4422610777600001 0.16919580223999997 0.35132257712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fee8d703-7b8c-4d52-b61a-42e969d56f5e", "mp_id": "mp-1210214", "action_prompt": "Insert a Db atom in the line between atoms at indices 4 and 12, and the inserted atom must be 1.88 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18\n_chemical_formula_sum \"Na2 Nb4 Bi4 O18\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18Db\n_chemical_formula_sum \"Na2 Nb4 Bi4 O18 Db1\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n Db Db1 1.0 0.61030403 0.72608794 0.22207462000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95bae0ab-ef40-4f4d-abfd-08bde92b246f", "mp_id": "mp-690490", "action_prompt": "Insert a Gd atom in the line between atoms at indices 21 and 3, and the inserted atom must be 4.36 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4V4O16\n_chemical_formula_sum \"Ti4 V4 O16\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4V4O16Gd\n_chemical_formula_sum \"Ti4 V4 O16 Gd1\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n Gd Gd1 1.0 0.49999999999999983 0.0 0.5661850799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9055ac7-fee1-42b5-be43-86e80cf3a2f3", "mp_id": "mp-510", "action_prompt": "Insert a Pa atom in the line between atoms at indices 1 and 46, and the inserted atom must be 11.66 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta16O32\n_chemical_formula_sum \"Ta16 O32\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta16O32Pa\n_chemical_formula_sum \"Ta16 O32 Pa1\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n Pa Pa1 1.0 0.10214027699999993 0.7911086369999999 0.30717000800000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96da3e8d-5e5d-42d0-9089-57a00ad8ca3e", "mp_id": "mp-667336", "action_prompt": "Insert a Sb atom in the line between atoms at indices 44 and 15, and the inserted atom must be 6.44 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs16Zr12Te64\n_chemical_formula_sum \"Cs16 Zr12 Te64\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs16Zr12Te64Sb\n_chemical_formula_sum \"Cs16 Zr12 Te64 Sb1\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n Sb Sb1 1.0 0.20190080999999999 0.4128971350000001 0.42995345 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "735312ee-ea0d-4d93-b4b9-90b1b0114b85", "mp_id": "mp-795772", "action_prompt": "Insert a Rn atom in the line between atoms at indices 1 and 11, and the inserted atom must be 3.94 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb10Co4O8\n_chemical_formula_sum \"Rb10 Co4 O8\"\n_cell_length_a 7.061377\n_cell_length_b 9.32316657\n_cell_length_c 9.725491290000003\n_cell_angle_alpha 118.05706487\n_cell_angle_beta 89.66912512\n_cell_angle_gamma 108.44379706000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.09669000000000003 0.388196 0.221681 1.0000\n Rb Rb2 1.0 0.9033100000000002 0.611804 0.778319 1.0000\n Rb Rb3 1.0 0.097787 0.993334 0.222245 1.0000\n Rb Rb4 1.0 0.9022130000000004 0.006665999999999997 0.777755 1.0000\n Rb Rb5 1.0 0.27009700000000003 0.09814000000000003 0.975642 1.0000\n Rb Rb6 1.0 0.729903 0.9018599999999999 0.02435799999999999 1.0000\n Rb Rb7 1.0 0.618853 0.629375 0.36339599999999983 1.0000\n Rb Rb8 1.0 0.381147 0.370625 0.636604 1.0000\n Rb Rb9 1.0 0.3782520000000001 0.9339569999999999 0.615993 1.0000\n Rb Rb10 1.0 0.6217480000000002 0.066043 0.384007 1.0000\n Co Co1 1.0 0.40001600000000004 0.634685 0.973949 1.0000\n Co Co2 1.0 0.5999840000000003 0.365315 0.026050999999999998 1.0000\n Co Co3 1.0 0.01539499999999996 0.6364329999999999 0.5774859999999997 1.0000\n Co Co4 1.0 0.9846050000000005 0.363567 0.422514 1.0000\n O O1 1.0 0.31081599999999987 0.8230519999999996 0.9546899999999999 1.0000\n O O2 1.0 0.6891840000000004 0.176948 0.04530999999999998 1.0000\n O O3 1.0 0.7709460000000004 0.16588899999999993 0.520901 1.0000\n O O4 1.0 0.22905400000000004 0.8341109999999999 0.479099 1.0000\n O O5 1.0 0.682489 0.546311 0.047373 1.0000\n O O6 1.0 0.31751100000000015 0.45368899999999995 0.952627 1.0000\n O O7 1.0 0.189211 0.573717 0.3144549999999998 1.0000\n O O8 1.0 0.8107890000000003 0.426283 0.685545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb10Co4O8Rn\n_chemical_formula_sum \"Rb10 Co4 O8 Rn1\"\n_cell_length_a 7.061377\n_cell_length_b 9.32316657\n_cell_length_c 9.725491290000003\n_cell_angle_alpha 118.05706487\n_cell_angle_beta 89.66912512\n_cell_angle_gamma 108.44379706000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.09669000000000003 0.388196 0.221681 1.0000\n Rb Rb2 1.0 0.9033100000000002 0.611804 0.778319 1.0000\n Rb Rb3 1.0 0.097787 0.993334 0.222245 1.0000\n Rb Rb4 1.0 0.9022130000000004 0.006665999999999997 0.777755 1.0000\n Rb Rb5 1.0 0.27009700000000003 0.09814000000000003 0.975642 1.0000\n Rb Rb6 1.0 0.729903 0.9018599999999999 0.02435799999999999 1.0000\n Rb Rb7 1.0 0.618853 0.629375 0.36339599999999983 1.0000\n Rb Rb8 1.0 0.381147 0.370625 0.636604 1.0000\n Rb Rb9 1.0 0.3782520000000001 0.9339569999999999 0.615993 1.0000\n Rb Rb10 1.0 0.6217480000000002 0.066043 0.384007 1.0000\n Co Co1 1.0 0.40001600000000004 0.634685 0.973949 1.0000\n Co Co2 1.0 0.5999840000000003 0.365315 0.026050999999999998 1.0000\n Co Co3 1.0 0.01539499999999996 0.6364329999999999 0.5774859999999997 1.0000\n Co Co4 1.0 0.9846050000000005 0.363567 0.422514 1.0000\n O O1 1.0 0.31081599999999987 0.8230519999999996 0.9546899999999999 1.0000\n O O2 1.0 0.6891840000000004 0.176948 0.04530999999999998 1.0000\n O O3 1.0 0.7709460000000004 0.16588899999999993 0.520901 1.0000\n O O4 1.0 0.22905400000000004 0.8341109999999999 0.479099 1.0000\n O O5 1.0 0.682489 0.546311 0.047373 1.0000\n O O6 1.0 0.31751100000000015 0.45368899999999995 0.952627 1.0000\n O O7 1.0 0.189211 0.573717 0.3144549999999998 1.0000\n O O8 1.0 0.8107890000000003 0.426283 0.685545 1.0000\n Rn Rn1 1.0 0.7246509860000002 0.4666219789999999 0.335233148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4643cec2-303f-482a-8b9c-2dabd1657258", "mp_id": "mp-568534", "action_prompt": "Insert a Tb atom in the line between atoms at indices 27 and 16, and the inserted atom must be 3.14 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural P16C8Se12N8\n_chemical_formula_sum \"P16 C8 Se12 N8\"\n_cell_length_a 6.853759\n_cell_length_b 12.511679\n_cell_length_c 14.24437576\n_cell_angle_alpha 72.46563389\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.498919 0.13559499999999994 0.10514400000000003 1.0000\n P P2 1.0 0.293182 0.24896699999999994 0.14895900000000006 1.0000\n P P3 1.0 0.46259 0.117618 0.395354 1.0000\n P P4 1.0 0.706818 0.751033 0.851041 1.0000\n P P5 1.0 0.228692 0.506493 0.339862 1.0000\n P P6 1.0 0.96259 0.382382 0.604646 1.0000\n P P7 1.0 0.271308 0.0064930000000000005 0.339862 1.0000\n P P8 1.0 0.53741 0.882382 0.604646 1.0000\n P P9 1.0 0.20681799999999997 0.7489669999999996 0.14895900000000006 1.0000\n P P10 1.0 0.03741 0.6176179999999999 0.395354 1.0000\n P P11 1.0 0.771308 0.4935069999999998 0.660138 1.0000\n P P12 1.0 0.501081 0.864405 0.8948560000000002 1.0000\n P P13 1.0 0.998919 0.36440499999999987 0.8948560000000002 1.0000\n P P14 1.0 0.728692 0.9935069999999999 0.660138 1.0000\n P P15 1.0 0.793182 0.25103300000000006 0.851041 1.0000\n P P16 1.0 0.001081 0.635595 0.10514400000000003 1.0000\n C C1 1.0 0.779155 0.337868 0.535321 1.0000\n C C2 1.0 0.164538 0.593254 0.025131000000000004 1.0000\n C C3 1.0 0.720845 0.837868 0.535321 1.0000\n C C4 1.0 0.335462 0.09325399999999999 0.025131000000000004 1.0000\n C C5 1.0 0.279155 0.16213199999999994 0.464679 1.0000\n C C6 1.0 0.220845 0.6621319999999999 0.464679 1.0000\n C C7 1.0 0.664538 0.9067459999999998 0.9748690000000003 1.0000\n C C8 1.0 0.835462 0.40674599999999994 0.9748690000000003 1.0000\n Se Se1 1.0 0.499756 0.278566 0.264867 1.0000\n Se Se2 1.0 0.500244 0.721434 0.735133 1.0000\n Se Se3 1.0 0.504826 0.973856 0.2367150000000001 1.0000\n Se Se4 1.0 0.564981 0.370489 0.762114 1.0000\n Se Se5 1.0 0.999756 0.22143399999999996 0.735133 1.0000\n Se Se6 1.0 0.995174 0.47385599999999994 0.2367150000000001 1.0000\n Se Se7 1.0 0.064981 0.12951099999999993 0.237886 1.0000\n Se Se8 1.0 0.9350189999999999 0.870489 0.762114 1.0000\n Se Se9 1.0 0.49517399999999995 0.026143999999999952 0.7632850000000001 1.0000\n Se Se10 1.0 0.004826 0.5261439999999997 0.7632850000000001 1.0000\n Se Se11 1.0 0.435019 0.6295109999999999 0.237886 1.0000\n Se Se12 1.0 0.000244 0.7785659999999999 0.264867 1.0000\n N N1 1.0 0.742561 0.4298019999999999 0.03519300000000001 1.0000\n N N2 1.0 0.331527 0.6865629999999999 0.517487 1.0000\n N N3 1.0 0.242561 0.07019799999999993 0.9648070000000003 1.0000\n N N4 1.0 0.668473 0.3134369999999999 0.48251300000000014 1.0000\n N N5 1.0 0.757439 0.929802 0.03519300000000001 1.0000\n N N6 1.0 0.831527 0.813437 0.48251300000000014 1.0000\n N N7 1.0 0.168473 0.18656299999999992 0.517487 1.0000\n N N8 1.0 0.257439 0.5701979999999999 0.9648070000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural P16C8Se12N8Tb\n_chemical_formula_sum \"P16 C8 Se12 N8 Tb1\"\n_cell_length_a 6.853759\n_cell_length_b 12.511679\n_cell_length_c 14.24437576\n_cell_angle_alpha 72.46563389\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.498919 0.13559499999999994 0.10514400000000003 1.0000\n P P2 1.0 0.293182 0.24896699999999994 0.14895900000000006 1.0000\n P P3 1.0 0.46259 0.117618 0.395354 1.0000\n P P4 1.0 0.706818 0.751033 0.851041 1.0000\n P P5 1.0 0.228692 0.506493 0.339862 1.0000\n P P6 1.0 0.96259 0.382382 0.604646 1.0000\n P P7 1.0 0.271308 0.0064930000000000005 0.339862 1.0000\n P P8 1.0 0.53741 0.882382 0.604646 1.0000\n P P9 1.0 0.20681799999999997 0.7489669999999996 0.14895900000000006 1.0000\n P P10 1.0 0.03741 0.6176179999999999 0.395354 1.0000\n P P11 1.0 0.771308 0.4935069999999998 0.660138 1.0000\n P P12 1.0 0.501081 0.864405 0.8948560000000002 1.0000\n P P13 1.0 0.998919 0.36440499999999987 0.8948560000000002 1.0000\n P P14 1.0 0.728692 0.9935069999999999 0.660138 1.0000\n P P15 1.0 0.793182 0.25103300000000006 0.851041 1.0000\n P P16 1.0 0.001081 0.635595 0.10514400000000003 1.0000\n C C1 1.0 0.779155 0.337868 0.535321 1.0000\n C C2 1.0 0.164538 0.593254 0.025131000000000004 1.0000\n C C3 1.0 0.720845 0.837868 0.535321 1.0000\n C C4 1.0 0.335462 0.09325399999999999 0.025131000000000004 1.0000\n C C5 1.0 0.279155 0.16213199999999994 0.464679 1.0000\n C C6 1.0 0.220845 0.6621319999999999 0.464679 1.0000\n C C7 1.0 0.664538 0.9067459999999998 0.9748690000000003 1.0000\n C C8 1.0 0.835462 0.40674599999999994 0.9748690000000003 1.0000\n Se Se1 1.0 0.499756 0.278566 0.264867 1.0000\n Se Se2 1.0 0.500244 0.721434 0.735133 1.0000\n Se Se3 1.0 0.504826 0.973856 0.2367150000000001 1.0000\n Se Se4 1.0 0.564981 0.370489 0.762114 1.0000\n Se Se5 1.0 0.999756 0.22143399999999996 0.735133 1.0000\n Se Se6 1.0 0.995174 0.47385599999999994 0.2367150000000001 1.0000\n Se Se7 1.0 0.064981 0.12951099999999993 0.237886 1.0000\n Se Se8 1.0 0.9350189999999999 0.870489 0.762114 1.0000\n Se Se9 1.0 0.49517399999999995 0.026143999999999952 0.7632850000000001 1.0000\n Se Se10 1.0 0.004826 0.5261439999999997 0.7632850000000001 1.0000\n Se Se11 1.0 0.435019 0.6295109999999999 0.237886 1.0000\n Se Se12 1.0 0.000244 0.7785659999999999 0.264867 1.0000\n N N1 1.0 0.742561 0.4298019999999999 0.03519300000000001 1.0000\n N N2 1.0 0.331527 0.6865629999999999 0.517487 1.0000\n N N3 1.0 0.242561 0.07019799999999993 0.9648070000000003 1.0000\n N N4 1.0 0.668473 0.3134369999999999 0.48251300000000014 1.0000\n N N5 1.0 0.757439 0.929802 0.03519300000000001 1.0000\n N N6 1.0 0.831527 0.813437 0.48251300000000014 1.0000\n N N7 1.0 0.168473 0.18656299999999992 0.517487 1.0000\n N N8 1.0 0.257439 0.5701979999999999 0.9648070000000003 1.0000\n Tb Tb1 1.0 0.7478855959999999 0.34263066600000003 0.568432778 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d060428-9f35-4836-b19a-c0b0d13b1d88", "mp_id": "mp-1229207", "action_prompt": "Insert a In atom in the line between atoms at indices 25 and 26, and the inserted atom must be 3.98 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Si8O24\n_chemical_formula_sum \"Al4 Si8 O24\"\n_cell_length_a 9.563469\n_cell_length_b 9.57905997\n_cell_length_c 9.71377535\n_cell_angle_alpha 94.47840969\n_cell_angle_beta 95.04810756999998\n_cell_angle_gamma 94.63304470999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.11444799999999998 0.872545 0.339679 1.0000\n Al Al2 1.0 0.8751729999999999 0.341118 0.11046800000000001 1.0000\n Al Al3 1.0 0.3354289999999999 0.10943399999999999 0.8779710000000001 1.0000\n Al Al4 1.0 0.8941549999999998 0.12366700000000001 0.662895 1.0000\n Si Si1 1.0 0.3393949999999999 0.874098 0.106247 1.0000\n Si Si2 1.0 0.871805 0.10184200000000002 0.332027 1.0000\n Si Si3 1.0 0.10561199999999997 0.343186 0.8766229999999999 1.0000\n Si Si4 1.0 0.665204 0.12070200000000002 0.894493 1.0000\n Si Si5 1.0 0.123532 0.668921 0.901456 1.0000\n Si Si6 1.0 0.124233 0.8858240000000001 0.668686 1.0000\n Si Si7 1.0 0.6644169999999998 0.895967 0.11904600000000001 1.0000\n Si Si8 1.0 0.8922559999999999 0.671314 0.11821500000000001 1.0000\n O O1 1.0 0.020984000000000006 0.340321 0.013836999999999999 1.0000\n O O2 1.0 0.3351519999999999 0.014181999999999998 0.024204 1.0000\n O O3 1.0 0.014153000000000008 0.018672 0.335933 1.0000\n O O4 1.0 0.980198 0.673334 0.980363 1.0000\n O O5 1.0 0.6628459999999998 0.980347 0.9806 1.0000\n O O6 1.0 0.986104 0.9730640000000003 0.667195 1.0000\n O O7 1.0 0.738074 0.997386 0.253398 1.0000\n O O8 1.0 0.254831 0.9932130000000001 0.740231 1.0000\n O O9 1.0 0.003194000000000009 0.268563 0.743652 1.0000\n O O10 1.0 0.99338 0.741454 0.25243 1.0000\n O O11 1.0 0.259927 0.739772 0.00343 1.0000\n O O12 1.0 0.739152 0.254034 0.995744 1.0000\n O O13 1.0 0.837843 0.514137 0.14828 1.0000\n O O14 1.0 0.150909 0.50788 0.8522219999999999 1.0000\n O O15 1.0 0.508058 0.153748 0.8425010000000002 1.0000\n O O16 1.0 0.5040439999999999 0.8408509999999999 0.14441 1.0000\n O O17 1.0 0.15045099999999997 0.833681 0.511371 1.0000\n O O18 1.0 0.838896 0.141627 0.49047999999999997 1.0000\n O O19 1.0 0.261579 0.8911610000000001 0.24676300000000004 1.0000\n O O20 1.0 0.8936179999999999 0.242181 0.252368 1.0000\n O O21 1.0 0.24469499999999997 0.259458 0.892628 1.0000\n O O22 1.0 0.7555319999999999 0.096528 0.764054 1.0000\n O O23 1.0 0.10330799999999998 0.752558 0.762946 1.0000\n O O24 1.0 0.7574129999999999 0.763228 0.093153 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Si8O24In\n_chemical_formula_sum \"Al4 Si8 O24 In1\"\n_cell_length_a 9.563469\n_cell_length_b 9.57905997\n_cell_length_c 9.71377535\n_cell_angle_alpha 94.47840969\n_cell_angle_beta 95.04810756999998\n_cell_angle_gamma 94.63304470999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.11444799999999998 0.872545 0.339679 1.0000\n Al Al2 1.0 0.8751729999999999 0.341118 0.11046800000000001 1.0000\n Al Al3 1.0 0.3354289999999999 0.10943399999999999 0.8779710000000001 1.0000\n Al Al4 1.0 0.8941549999999998 0.12366700000000001 0.662895 1.0000\n Si Si1 1.0 0.3393949999999999 0.874098 0.106247 1.0000\n Si Si2 1.0 0.871805 0.10184200000000002 0.332027 1.0000\n Si Si3 1.0 0.10561199999999997 0.343186 0.8766229999999999 1.0000\n Si Si4 1.0 0.665204 0.12070200000000002 0.894493 1.0000\n Si Si5 1.0 0.123532 0.668921 0.901456 1.0000\n Si Si6 1.0 0.124233 0.8858240000000001 0.668686 1.0000\n Si Si7 1.0 0.6644169999999998 0.895967 0.11904600000000001 1.0000\n Si Si8 1.0 0.8922559999999999 0.671314 0.11821500000000001 1.0000\n O O1 1.0 0.020984000000000006 0.340321 0.013836999999999999 1.0000\n O O2 1.0 0.3351519999999999 0.014181999999999998 0.024204 1.0000\n O O3 1.0 0.014153000000000008 0.018672 0.335933 1.0000\n O O4 1.0 0.980198 0.673334 0.980363 1.0000\n O O5 1.0 0.6628459999999998 0.980347 0.9806 1.0000\n O O6 1.0 0.986104 0.9730640000000003 0.667195 1.0000\n O O7 1.0 0.738074 0.997386 0.253398 1.0000\n O O8 1.0 0.254831 0.9932130000000001 0.740231 1.0000\n O O9 1.0 0.003194000000000009 0.268563 0.743652 1.0000\n O O10 1.0 0.99338 0.741454 0.25243 1.0000\n O O11 1.0 0.259927 0.739772 0.00343 1.0000\n O O12 1.0 0.739152 0.254034 0.995744 1.0000\n O O13 1.0 0.837843 0.514137 0.14828 1.0000\n O O14 1.0 0.150909 0.50788 0.8522219999999999 1.0000\n O O15 1.0 0.508058 0.153748 0.8425010000000002 1.0000\n O O16 1.0 0.5040439999999999 0.8408509999999999 0.14441 1.0000\n O O17 1.0 0.15045099999999997 0.833681 0.511371 1.0000\n O O18 1.0 0.838896 0.141627 0.49047999999999997 1.0000\n O O19 1.0 0.261579 0.8911610000000001 0.24676300000000004 1.0000\n O O20 1.0 0.8936179999999999 0.242181 0.252368 1.0000\n O O21 1.0 0.24469499999999997 0.259458 0.892628 1.0000\n O O22 1.0 0.7555319999999999 0.096528 0.764054 1.0000\n O O23 1.0 0.10330799999999998 0.752558 0.762946 1.0000\n O O24 1.0 0.7574129999999999 0.763228 0.093153 1.0000\n In In1 1.0 0.434842455 0.22634506 0.844493805 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08cc1b8d-eef8-4d2e-ae21-95feaf4d463a", "mp_id": "mp-1173764", "action_prompt": "Insert a Ti atom in the line between atoms at indices 9 and 35, and the inserted atom must be 1.41 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24\n_chemical_formula_sum \"Na5 Ce3 Ti6 Nb2 O24\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24Ti\n_chemical_formula_sum \"Na5 Ce3 Ti7 Nb2 O24\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n Ti Ti7 1.0 0.8278283719999998 0.189698228 0.264180844 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "955a1188-1920-4be2-ae7e-048bbfdcf513", "mp_id": "mp-1219521", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 9, and the inserted atom must be 2.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4As4Ir4\n_chemical_formula_sum \"Sb4 As4 Ir4\"\n_cell_length_a 6.398697\n_cell_length_b 6.4034486\n_cell_length_c 6.55434184\n_cell_angle_alpha 114.09464444\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.869277 0.663951 0.315848 1.0000\n Sb Sb2 1.0 0.369277 0.336049 0.18415200000000004 1.0000\n Sb Sb3 1.0 0.130723 0.336049 0.684152 1.0000\n Sb Sb4 1.0 0.630723 0.663951 0.815848 1.0000\n As As1 1.0 0.132397 0.8499389999999999 0.11678500000000001 1.0000\n As As2 1.0 0.632397 0.15006099999999994 0.3832149999999999 1.0000\n As As3 1.0 0.8676030000000001 0.1500609999999999 0.883215 1.0000\n As As4 1.0 0.367603 0.8499389999999999 0.616785 1.0000\n Ir Ir1 1.0 0.49049700000000007 0.742209 0.214318 1.0000\n Ir Ir2 1.0 0.990497 0.257791 0.285682 1.0000\n Ir Ir3 1.0 0.509503 0.25779099999999994 0.7856819999999999 1.0000\n Ir Ir4 1.0 0.009503 0.742209 0.7143180000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4As4Ir4La\n_chemical_formula_sum \"Sb4 As4 Ir4 La1\"\n_cell_length_a 6.398697\n_cell_length_b 6.4034486\n_cell_length_c 6.55434184\n_cell_angle_alpha 114.09464444\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.869277 0.663951 0.315848 1.0000\n Sb Sb2 1.0 0.369277 0.336049 0.18415200000000004 1.0000\n Sb Sb3 1.0 0.130723 0.336049 0.684152 1.0000\n Sb Sb4 1.0 0.630723 0.663951 0.815848 1.0000\n As As1 1.0 0.132397 0.8499389999999999 0.11678500000000001 1.0000\n As As2 1.0 0.632397 0.15006099999999994 0.3832149999999999 1.0000\n As As3 1.0 0.8676030000000001 0.1500609999999999 0.883215 1.0000\n As As4 1.0 0.367603 0.8499389999999999 0.616785 1.0000\n Ir Ir1 1.0 0.49049700000000007 0.742209 0.214318 1.0000\n Ir Ir2 1.0 0.990497 0.257791 0.285682 1.0000\n Ir Ir3 1.0 0.509503 0.25779099999999994 0.7856819999999999 1.0000\n Ir Ir4 1.0 0.009503 0.742209 0.7143180000000001 1.0000\n La La1 1.0 0.9386357320000001 0.21232893999999997 0.537840926 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bddf32a-42f2-4663-a828-beaeceb47381", "mp_id": "mp-1246932", "action_prompt": "Insert a Bk atom in the line between atoms at indices 40 and 15, and the inserted atom must be 5.38 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba28Hf4N24\n_chemical_formula_sum \"Ba28 Hf4 N24\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba28Hf4N24Bk\n_chemical_formula_sum \"Ba28 Hf4 N24 Bk1\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n Bk Bk1 1.0 0.252860036 0.2971006989999999 0.180500163 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d0fac4c-2292-4a90-946a-83b9d0c136c0", "mp_id": "mp-18398", "action_prompt": "Insert a U atom in the line between atoms at indices 27 and 17, and the inserted atom must be 1.84 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2V6Te4O24\n_chemical_formula_sum \"Cs2 V6 Te4 O24\"\n_cell_length_a 7.27519056\n_cell_length_b 7.27519056\n_cell_length_c 11.869581\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000506\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6666669999999998 0.33333300000000016 0.5142849999999999 1.0000\n Cs Cs2 1.0 0.3333329999999999 0.666667 0.014285 1.0000\n V V1 1.0 0.870189 0.20420500000000003 0.835242 1.0000\n V V2 1.0 0.7957950000000001 0.6659840000000002 0.835242 1.0000\n V V3 1.0 0.6659840000000001 0.8701890000000002 0.335242 1.0000\n V V4 1.0 0.334016 0.12981100000000004 0.835242 1.0000\n V V5 1.0 0.204205 0.33401600000000004 0.335242 1.0000\n V V6 1.0 0.12981100000000004 0.7957950000000003 0.335242 1.0000\n Te Te1 1.0 0.3333329999999999 0.666667 0.5745249999999998 1.0000\n Te Te2 1.0 0.6666669999999998 0.33333300000000016 0.074525 1.0000\n Te Te3 1.0 0.0 0.0 0.601714 1.0000\n Te Te4 1.0 0.0 0.0 0.101714 1.0000\n O O1 1.0 0.18820600000000007 0.40043100000000015 0.500076 1.0000\n O O2 1.0 0.129532 0.882182 0.8671159999999998 1.0000\n O O3 1.0 0.856616 0.12088100000000004 0.681874 1.0000\n O O4 1.0 0.914939 0.454654 0.814507 1.0000\n O O5 1.0 0.879119 0.735736 0.681874 1.0000\n O O6 1.0 0.811794 0.599569 7.599999999999999e-05 1.0000\n O O7 1.0 0.400431 0.21222600000000008 7.599999999999999e-05 1.0000\n O O8 1.0 0.2122260000000001 0.8117940000000002 0.500076 1.0000\n O O9 1.0 0.787774 0.188206 7.599999999999999e-05 1.0000\n O O10 1.0 0.117818 0.24735 0.8671159999999998 1.0000\n O O11 1.0 0.08506100000000007 0.5453460000000001 0.314507 1.0000\n O O12 1.0 0.5453459999999997 0.460285 0.814507 1.0000\n O O13 1.0 0.75265 0.870468 0.8671159999999998 1.0000\n O O14 1.0 0.24734999999999993 0.129532 0.36711599999999994 1.0000\n O O15 1.0 0.45465399999999984 0.539715 0.314507 1.0000\n O O16 1.0 0.882182 0.75265 0.36711599999999994 1.0000\n O O17 1.0 0.539715 0.085061 0.814507 1.0000\n O O18 1.0 0.46028500000000017 0.9149390000000003 0.314507 1.0000\n O O19 1.0 0.14338400000000004 0.879119 0.18187399999999998 1.0000\n O O20 1.0 0.735736 0.8566160000000002 0.18187399999999998 1.0000\n O O21 1.0 0.264264 0.143384 0.681874 1.0000\n O O22 1.0 0.599569 0.7877740000000001 0.500076 1.0000\n O O23 1.0 0.120881 0.264264 0.18187399999999998 1.0000\n O O24 1.0 0.870468 0.11781800000000005 0.36711599999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2V6Te4O24U\n_chemical_formula_sum \"Cs2 V6 Te4 O24 U1\"\n_cell_length_a 7.27519056\n_cell_length_b 7.27519056\n_cell_length_c 11.869581\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000506\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6666669999999998 0.33333300000000016 0.5142849999999999 1.0000\n Cs Cs2 1.0 0.3333329999999999 0.666667 0.014285 1.0000\n V V1 1.0 0.870189 0.20420500000000003 0.835242 1.0000\n V V2 1.0 0.7957950000000001 0.6659840000000002 0.835242 1.0000\n V V3 1.0 0.6659840000000001 0.8701890000000002 0.335242 1.0000\n V V4 1.0 0.334016 0.12981100000000004 0.835242 1.0000\n V V5 1.0 0.204205 0.33401600000000004 0.335242 1.0000\n V V6 1.0 0.12981100000000004 0.7957950000000003 0.335242 1.0000\n Te Te1 1.0 0.3333329999999999 0.666667 0.5745249999999998 1.0000\n Te Te2 1.0 0.6666669999999998 0.33333300000000016 0.074525 1.0000\n Te Te3 1.0 0.0 0.0 0.601714 1.0000\n Te Te4 1.0 0.0 0.0 0.101714 1.0000\n O O1 1.0 0.18820600000000007 0.40043100000000015 0.500076 1.0000\n O O2 1.0 0.129532 0.882182 0.8671159999999998 1.0000\n O O3 1.0 0.856616 0.12088100000000004 0.681874 1.0000\n O O4 1.0 0.914939 0.454654 0.814507 1.0000\n O O5 1.0 0.879119 0.735736 0.681874 1.0000\n O O6 1.0 0.811794 0.599569 7.599999999999999e-05 1.0000\n O O7 1.0 0.400431 0.21222600000000008 7.599999999999999e-05 1.0000\n O O8 1.0 0.2122260000000001 0.8117940000000002 0.500076 1.0000\n O O9 1.0 0.787774 0.188206 7.599999999999999e-05 1.0000\n O O10 1.0 0.117818 0.24735 0.8671159999999998 1.0000\n O O11 1.0 0.08506100000000007 0.5453460000000001 0.314507 1.0000\n O O12 1.0 0.5453459999999997 0.460285 0.814507 1.0000\n O O13 1.0 0.75265 0.870468 0.8671159999999998 1.0000\n O O14 1.0 0.24734999999999993 0.129532 0.36711599999999994 1.0000\n O O15 1.0 0.45465399999999984 0.539715 0.314507 1.0000\n O O16 1.0 0.882182 0.75265 0.36711599999999994 1.0000\n O O17 1.0 0.539715 0.085061 0.814507 1.0000\n O O18 1.0 0.46028500000000017 0.9149390000000003 0.314507 1.0000\n O O19 1.0 0.14338400000000004 0.879119 0.18187399999999998 1.0000\n O O20 1.0 0.735736 0.8566160000000002 0.18187399999999998 1.0000\n O O21 1.0 0.264264 0.143384 0.681874 1.0000\n O O22 1.0 0.599569 0.7877740000000001 0.500076 1.0000\n O O23 1.0 0.120881 0.264264 0.18187399999999998 1.0000\n O O24 1.0 0.870468 0.11781800000000005 0.36711599999999994 1.0000\n U U1 1.0 0.853182144 0.6895806280000001 0.21589551999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5306bd3-743f-4103-bc69-f53d13ba488a", "mp_id": "mp-984755", "action_prompt": "Insert a Pb atom in the line between atoms at indices 29 and 18, and the inserted atom must be 5.41 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Ag4O22\n_chemical_formula_sum \"Nb8 Ag4 O22\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Ag4O22Pb\n_chemical_formula_sum \"Nb8 Ag4 O22 Pb1\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n Pb Pb1 1.0 0.20273794799999992 0.56143692 0.40006652300000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40137047-bdbb-4168-b822-d6d8531d9668", "mp_id": "mp-2321", "action_prompt": "Insert a Er atom in the line between atoms at indices 5 and 14, and the inserted atom must be 3.20 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Ge10\n_chemical_formula_sum \"Tb6 Ge10\"\n_cell_length_a 5.7646017\n_cell_length_b 7.46210898\n_cell_length_c 9.12937743\n_cell_angle_alpha 82.99785231\n_cell_angle_beta 71.59589664\n_cell_angle_gamma 67.28637543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6658118099999999 0.98227304 0.66482406 1.0000\n Tb Tb2 1.0 0.35178452000000016 0.9822866899999997 0.33523876 1.0000\n Tb Tb3 1.0 0.9370232800000001 0.4822866899999999 0.16476124 1.0000\n Tb Tb4 1.0 0.58063587 0.48227303999999993 0.83517594 1.0000\n Tb Tb5 1.0 0.25182171000000014 0.49621877999999986 0.5000572 1.0000\n Tb Tb6 1.0 0.0018789200000000757 0.9962187799999996 0.9999428 1.0000\n Ge Ge1 1.0 0.2550933800000001 0.8231215699999999 0.67445434 1.0000\n Ge Ge2 1.0 0.9217703700000002 0.82335852 0.32564834 1.0000\n Ge Ge3 1.0 0.4974177200000002 0.32335851999999987 0.17435166 1.0000\n Ge Ge4 1.0 0.17954872000000002 0.32312157 0.82554566 1.0000\n Ge Ge5 1.0 0.03734993000000003 0.18389125 0.6335796 1.0000\n Ge Ge6 1.0 0.7785180100000003 0.18421312 0.3667321399999998 1.0000\n Ge Ge7 1.0 0.44682488000000004 0.10603602999999996 0.00011332 1.0000\n Ge Ge8 1.0 0.6969381999999997 0.60603603 0.49988668 1.0000\n Ge Ge9 1.0 0.92092853 0.68389125 0.8664204 1.0000\n Ge Ge10 1.0 0.39525015 0.68421312 0.13326786 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Ge10Er\n_chemical_formula_sum \"Tb6 Ge10 Er1\"\n_cell_length_a 5.7646017\n_cell_length_b 7.46210898\n_cell_length_c 9.12937743\n_cell_angle_alpha 82.99785231\n_cell_angle_beta 71.59589664\n_cell_angle_gamma 67.28637543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6658118099999999 0.98227304 0.66482406 1.0000\n Tb Tb2 1.0 0.35178452000000016 0.9822866899999997 0.33523876 1.0000\n Tb Tb3 1.0 0.9370232800000001 0.4822866899999999 0.16476124 1.0000\n Tb Tb4 1.0 0.58063587 0.48227303999999993 0.83517594 1.0000\n Tb Tb5 1.0 0.25182171000000014 0.49621877999999986 0.5000572 1.0000\n Tb Tb6 1.0 0.0018789200000000757 0.9962187799999996 0.9999428 1.0000\n Ge Ge1 1.0 0.2550933800000001 0.8231215699999999 0.67445434 1.0000\n Ge Ge2 1.0 0.9217703700000002 0.82335852 0.32564834 1.0000\n Ge Ge3 1.0 0.4974177200000002 0.32335851999999987 0.17435166 1.0000\n Ge Ge4 1.0 0.17954872000000002 0.32312157 0.82554566 1.0000\n Ge Ge5 1.0 0.03734993000000003 0.18389125 0.6335796 1.0000\n Ge Ge6 1.0 0.7785180100000003 0.18421312 0.3667321399999998 1.0000\n Ge Ge7 1.0 0.44682488000000004 0.10603602999999996 0.00011332 1.0000\n Ge Ge8 1.0 0.6969381999999997 0.60603603 0.49988668 1.0000\n Ge Ge9 1.0 0.92092853 0.68389125 0.8664204 1.0000\n Ge Ge10 1.0 0.39525015 0.68421312 0.13326786 1.0000\n Er Er1 1.0 0.6277517044099999 0.7835237320699999 0.9090140456 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5509e00b-9c02-45c6-8fab-8fa04447a561", "mp_id": "mp-1176767", "action_prompt": "Insert a Ag atom in the line between atoms at indices 70 and 82, and the inserted atom must be 1.33 angstrom from atom at 70 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Cu12P12O48\n_chemical_formula_sum \"Li12 Cu12 P12 O48\"\n_cell_length_a 18.617069\n_cell_length_b 5.65504\n_cell_length_c 8.472034\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.000208 0.173316 0.7392260000000003 1.0000\n Li Li2 1.0 0.17938 0.816592 0.22804000000000002 1.0000\n Li Li3 1.0 0.155177 0.21406700000000004 0.760041 1.0000\n Li Li4 1.0 0.344823 0.7140670000000001 0.260041 1.0000\n Li Li5 1.0 0.32062 0.316592 0.72804 1.0000\n Li Li6 1.0 0.499792 0.673316 0.239226 1.0000\n Li Li7 1.0 0.500208 0.173316 0.760774 1.0000\n Li Li8 1.0 0.67938 0.816592 0.27196 1.0000\n Li Li9 1.0 0.655176 0.21406700000000004 0.739959 1.0000\n Li Li10 1.0 0.844824 0.7140670000000001 0.239959 1.0000\n Li Li11 1.0 0.8206199999999999 0.316592 0.77196 1.0000\n Li Li12 1.0 0.9997919999999999 0.673316 0.260774 1.0000\n Cu Cu1 1.0 0.068788 0.325264 0.027026 1.0000\n Cu Cu2 1.0 0.103024 0.660182 0.511618 1.0000\n Cu Cu3 1.0 0.23322099999999998 0.258912 0.460565 1.0000\n Cu Cu4 1.0 0.266779 0.758912 0.9605649999999999 1.0000\n Cu Cu5 1.0 0.396976 0.160182 0.011618 1.0000\n Cu Cu6 1.0 0.43121200000000004 0.825264 0.527026 1.0000\n Cu Cu7 1.0 0.568788 0.325264 0.47297400000000006 1.0000\n Cu Cu8 1.0 0.603024 0.660182 0.988382 1.0000\n Cu Cu9 1.0 0.733221 0.258912 0.039435 1.0000\n Cu Cu10 1.0 0.766779 0.758912 0.539435 1.0000\n Cu Cu11 1.0 0.896976 0.160182 0.48838200000000004 1.0000\n Cu Cu12 1.0 0.931212 0.825264 0.9729739999999999 1.0000\n P P1 1.0 0.068777 0.173936 0.399053 1.0000\n P P2 1.0 0.09241199999999998 0.759838 0.897589 1.0000\n P P3 1.0 0.239912 0.271431 0.093083 1.0000\n P P4 1.0 0.260088 0.771431 0.593083 1.0000\n P P5 1.0 0.407588 0.259838 0.397589 1.0000\n P P6 1.0 0.43122299999999997 0.673936 0.899053 1.0000\n P P7 1.0 0.568777 0.173936 0.100947 1.0000\n P P8 1.0 0.592412 0.759838 0.602411 1.0000\n P P9 1.0 0.739912 0.271431 0.406917 1.0000\n P P10 1.0 0.760088 0.771431 0.9069170000000001 1.0000\n P P11 1.0 0.907588 0.259838 0.10241100000000003 1.0000\n P P12 1.0 0.931223 0.673936 0.6009470000000001 1.0000\n O O1 1.0 0.00022200000000000003 0.156424 0.498724 1.0000\n O O2 1.0 0.032082 0.7878469999999999 0.026314 1.0000\n O O3 1.0 0.08761 0.95046 0.770629 1.0000\n O O4 1.0 0.083221 0.508112 0.8207660000000002 1.0000\n O O5 1.0 0.06220599999999999 0.339115 0.255695 1.0000\n O O6 1.0 0.095519 0.9254209999999999 0.350235 1.0000\n O O7 1.0 0.126977 0.293181 0.511652 1.0000\n O O8 1.0 0.16327 0.777229 0.9948680000000001 1.0000\n O O9 1.0 0.169156 0.265658 0.000542 1.0000\n O O10 1.0 0.205744 0.661904 0.469661 1.0000\n O O11 1.0 0.23690500000000003 0.024291 0.642951 1.0000\n O O12 1.0 0.26162 0.61066 0.74001 1.0000\n O O13 1.0 0.23838 0.11065999999999998 0.24000999999999997 1.0000\n O O14 1.0 0.263095 0.524291 0.142951 1.0000\n O O15 1.0 0.294256 0.161904 0.969661 1.0000\n O O16 1.0 0.33084399999999997 0.765658 0.500542 1.0000\n O O17 1.0 0.33673 0.277229 0.49486800000000003 1.0000\n O O18 1.0 0.37302299999999994 0.793181 0.011652 1.0000\n O O19 1.0 0.4044809999999999 0.425421 0.850235 1.0000\n O O20 1.0 0.437794 0.839115 0.755695 1.0000\n O O21 1.0 0.416779 0.008112 0.320766 1.0000\n O O22 1.0 0.41239 0.45046 0.270629 1.0000\n O O23 1.0 0.467918 0.287847 0.526314 1.0000\n O O24 1.0 0.499778 0.656424 0.998724 1.0000\n O O25 1.0 0.500222 0.156424 0.001276 1.0000\n O O26 1.0 0.532082 0.7878469999999999 0.47368599999999994 1.0000\n O O27 1.0 0.58761 0.95046 0.729371 1.0000\n O O28 1.0 0.583221 0.508112 0.679234 1.0000\n O O29 1.0 0.562206 0.339115 0.24430500000000002 1.0000\n O O30 1.0 0.595519 0.9254209999999999 0.149765 1.0000\n O O31 1.0 0.626977 0.293181 0.9883480000000001 1.0000\n O O32 1.0 0.66327 0.777229 0.505132 1.0000\n O O33 1.0 0.669156 0.265658 0.499458 1.0000\n O O34 1.0 0.705744 0.661904 0.030339 1.0000\n O O35 1.0 0.736905 0.024291 0.857049 1.0000\n O O36 1.0 0.76162 0.61066 0.75999 1.0000\n O O37 1.0 0.73838 0.11065999999999998 0.2599900000000001 1.0000\n O O38 1.0 0.763095 0.524291 0.3570490000000001 1.0000\n O O39 1.0 0.794256 0.161904 0.530339 1.0000\n O O40 1.0 0.830844 0.765658 0.999458 1.0000\n O O41 1.0 0.83673 0.277229 0.005132000000000002 1.0000\n O O42 1.0 0.8730230000000001 0.793181 0.48834799999999995 1.0000\n O O43 1.0 0.904481 0.425421 0.6497650000000001 1.0000\n O O44 1.0 0.937794 0.839115 0.744305 1.0000\n O O45 1.0 0.916779 0.008112 0.179234 1.0000\n O O46 1.0 0.91239 0.45046 0.229371 1.0000\n O O47 1.0 0.967918 0.287847 0.9736859999999999 1.0000\n O O48 1.0 0.9997779999999998 0.656424 0.5012760000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Cu12P12O48Ag\n_chemical_formula_sum \"Li12 Cu12 P12 O48 Ag1\"\n_cell_length_a 18.617069\n_cell_length_b 5.65504\n_cell_length_c 8.472034\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.000208 0.173316 0.7392260000000003 1.0000\n Li Li2 1.0 0.17938 0.816592 0.22804000000000002 1.0000\n Li Li3 1.0 0.155177 0.21406700000000004 0.760041 1.0000\n Li Li4 1.0 0.344823 0.7140670000000001 0.260041 1.0000\n Li Li5 1.0 0.32062 0.316592 0.72804 1.0000\n Li Li6 1.0 0.499792 0.673316 0.239226 1.0000\n Li Li7 1.0 0.500208 0.173316 0.760774 1.0000\n Li Li8 1.0 0.67938 0.816592 0.27196 1.0000\n Li Li9 1.0 0.655176 0.21406700000000004 0.739959 1.0000\n Li Li10 1.0 0.844824 0.7140670000000001 0.239959 1.0000\n Li Li11 1.0 0.8206199999999999 0.316592 0.77196 1.0000\n Li Li12 1.0 0.9997919999999999 0.673316 0.260774 1.0000\n Cu Cu1 1.0 0.068788 0.325264 0.027026 1.0000\n Cu Cu2 1.0 0.103024 0.660182 0.511618 1.0000\n Cu Cu3 1.0 0.23322099999999998 0.258912 0.460565 1.0000\n Cu Cu4 1.0 0.266779 0.758912 0.9605649999999999 1.0000\n Cu Cu5 1.0 0.396976 0.160182 0.011618 1.0000\n Cu Cu6 1.0 0.43121200000000004 0.825264 0.527026 1.0000\n Cu Cu7 1.0 0.568788 0.325264 0.47297400000000006 1.0000\n Cu Cu8 1.0 0.603024 0.660182 0.988382 1.0000\n Cu Cu9 1.0 0.733221 0.258912 0.039435 1.0000\n Cu Cu10 1.0 0.766779 0.758912 0.539435 1.0000\n Cu Cu11 1.0 0.896976 0.160182 0.48838200000000004 1.0000\n Cu Cu12 1.0 0.931212 0.825264 0.9729739999999999 1.0000\n P P1 1.0 0.068777 0.173936 0.399053 1.0000\n P P2 1.0 0.09241199999999998 0.759838 0.897589 1.0000\n P P3 1.0 0.239912 0.271431 0.093083 1.0000\n P P4 1.0 0.260088 0.771431 0.593083 1.0000\n P P5 1.0 0.407588 0.259838 0.397589 1.0000\n P P6 1.0 0.43122299999999997 0.673936 0.899053 1.0000\n P P7 1.0 0.568777 0.173936 0.100947 1.0000\n P P8 1.0 0.592412 0.759838 0.602411 1.0000\n P P9 1.0 0.739912 0.271431 0.406917 1.0000\n P P10 1.0 0.760088 0.771431 0.9069170000000001 1.0000\n P P11 1.0 0.907588 0.259838 0.10241100000000003 1.0000\n P P12 1.0 0.931223 0.673936 0.6009470000000001 1.0000\n O O1 1.0 0.00022200000000000003 0.156424 0.498724 1.0000\n O O2 1.0 0.032082 0.7878469999999999 0.026314 1.0000\n O O3 1.0 0.08761 0.95046 0.770629 1.0000\n O O4 1.0 0.083221 0.508112 0.8207660000000002 1.0000\n O O5 1.0 0.06220599999999999 0.339115 0.255695 1.0000\n O O6 1.0 0.095519 0.9254209999999999 0.350235 1.0000\n O O7 1.0 0.126977 0.293181 0.511652 1.0000\n O O8 1.0 0.16327 0.777229 0.9948680000000001 1.0000\n O O9 1.0 0.169156 0.265658 0.000542 1.0000\n O O10 1.0 0.205744 0.661904 0.469661 1.0000\n O O11 1.0 0.23690500000000003 0.024291 0.642951 1.0000\n O O12 1.0 0.26162 0.61066 0.74001 1.0000\n O O13 1.0 0.23838 0.11065999999999998 0.24000999999999997 1.0000\n O O14 1.0 0.263095 0.524291 0.142951 1.0000\n O O15 1.0 0.294256 0.161904 0.969661 1.0000\n O O16 1.0 0.33084399999999997 0.765658 0.500542 1.0000\n O O17 1.0 0.33673 0.277229 0.49486800000000003 1.0000\n O O18 1.0 0.37302299999999994 0.793181 0.011652 1.0000\n O O19 1.0 0.4044809999999999 0.425421 0.850235 1.0000\n O O20 1.0 0.437794 0.839115 0.755695 1.0000\n O O21 1.0 0.416779 0.008112 0.320766 1.0000\n O O22 1.0 0.41239 0.45046 0.270629 1.0000\n O O23 1.0 0.467918 0.287847 0.526314 1.0000\n O O24 1.0 0.499778 0.656424 0.998724 1.0000\n O O25 1.0 0.500222 0.156424 0.001276 1.0000\n O O26 1.0 0.532082 0.7878469999999999 0.47368599999999994 1.0000\n O O27 1.0 0.58761 0.95046 0.729371 1.0000\n O O28 1.0 0.583221 0.508112 0.679234 1.0000\n O O29 1.0 0.562206 0.339115 0.24430500000000002 1.0000\n O O30 1.0 0.595519 0.9254209999999999 0.149765 1.0000\n O O31 1.0 0.626977 0.293181 0.9883480000000001 1.0000\n O O32 1.0 0.66327 0.777229 0.505132 1.0000\n O O33 1.0 0.669156 0.265658 0.499458 1.0000\n O O34 1.0 0.705744 0.661904 0.030339 1.0000\n O O35 1.0 0.736905 0.024291 0.857049 1.0000\n O O36 1.0 0.76162 0.61066 0.75999 1.0000\n O O37 1.0 0.73838 0.11065999999999998 0.2599900000000001 1.0000\n O O38 1.0 0.763095 0.524291 0.3570490000000001 1.0000\n O O39 1.0 0.794256 0.161904 0.530339 1.0000\n O O40 1.0 0.830844 0.765658 0.999458 1.0000\n O O41 1.0 0.83673 0.277229 0.005132000000000002 1.0000\n O O42 1.0 0.8730230000000001 0.793181 0.48834799999999995 1.0000\n O O43 1.0 0.904481 0.425421 0.6497650000000001 1.0000\n O O44 1.0 0.937794 0.839115 0.744305 1.0000\n O O45 1.0 0.916779 0.008112 0.179234 1.0000\n O O46 1.0 0.91239 0.45046 0.229371 1.0000\n O O47 1.0 0.967918 0.287847 0.9736859999999999 1.0000\n O O48 1.0 0.9997779999999998 0.656424 0.5012760000000003 1.0000\n Ag Ag1 1.0 0.8027437049999999 0.09940446 0.8902905449999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eeb21410-2828-469b-ab9d-ab7da8a57e6b", "mp_id": "mp-1094347", "action_prompt": "Insert a Cd atom in the line between atoms at indices 2 and 6, and the inserted atom must be 0.99 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6Ti6\n_chemical_formula_sum \"Mg6 Ti6\"\n_cell_length_a 4.882673\n_cell_length_b 5.098113\n_cell_length_c 9.429558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.982692 0.25351200000000007 1.0000\n Mg Mg2 1.0 0.0 0.988225 0.9163690000000002 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.343952 0.2554070000000001 1.0000\n Mg Mg4 1.0 0.0 0.488225 0.08363100000000001 1.0000\n Mg Mg5 1.0 0.0 0.482692 0.746488 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.8439520000000001 0.7445930000000002 1.0000\n Ti Ti1 1.0 0.0 0.004259 0.5687310000000001 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.347974 0.576198 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.332957 0.920011 1.0000\n Ti Ti4 1.0 0.0 0.504259 0.431269 1.0000\n Ti Ti5 1.0 0.4999999999999999 0.847974 0.423802 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.832957 0.07998900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6Ti6Cd\n_chemical_formula_sum \"Mg6 Ti6 Cd1\"\n_cell_length_a 4.882673\n_cell_length_b 5.098113\n_cell_length_c 9.429558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.982692 0.25351200000000007 1.0000\n Mg Mg2 1.0 0.0 0.988225 0.9163690000000002 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.343952 0.2554070000000001 1.0000\n Mg Mg4 1.0 0.0 0.488225 0.08363100000000001 1.0000\n Mg Mg5 1.0 0.0 0.482692 0.746488 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.8439520000000001 0.7445930000000002 1.0000\n Ti Ti1 1.0 0.0 0.004259 0.5687310000000001 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.347974 0.576198 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.332957 0.920011 1.0000\n Ti Ti4 1.0 0.0 0.504259 0.431269 1.0000\n Ti Ti5 1.0 0.4999999999999999 0.847974 0.423802 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.832957 0.07998900000000002 1.0000\n Cd Cd1 1.0 0.38199999999999995 0.263784452 0.3293514640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d44158c-37b3-47a1-a558-58fce032591e", "mp_id": "mp-1215043", "action_prompt": "Insert a Nb atom in the line between atoms at indices 74 and 49, and the inserted atom must be 3.63 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Al12O72\n_chemical_formula_sum \"Ca6 Al12 O72\"\n_cell_length_a 16.0686127\n_cell_length_b 16.0686127\n_cell_length_c 9.065298\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7287980000000003 0.247757 0.7500000000000003 1.0000\n Ca Ca2 1.0 0.271202 0.752243 0.25 1.0000\n Ca Ca3 1.0 0.51896 0.271202 0.7500000000000003 1.0000\n Ca Ca4 1.0 0.48104 0.728798 0.25 1.0000\n Ca Ca5 1.0 0.752243 0.4810400000000002 0.7500000000000003 1.0000\n Ca Ca6 1.0 0.24775700000000014 0.51896 0.25 1.0000\n Al Al1 1.0 0.925882 0.4823870000000001 0.904632 1.0000\n Al Al2 1.0 0.07411800000000009 0.517613 0.095368 1.0000\n Al Al3 1.0 0.556505 0.07411800000000003 0.904632 1.0000\n Al Al4 1.0 0.07411800000000009 0.517613 0.404632 1.0000\n Al Al5 1.0 0.44349500000000025 0.9258820000000002 0.095368 1.0000\n Al Al6 1.0 0.925882 0.4823870000000001 0.595368 1.0000\n Al Al7 1.0 0.517613 0.4434950000000001 0.904632 1.0000\n Al Al8 1.0 0.44349500000000025 0.9258820000000002 0.404632 1.0000\n Al Al9 1.0 0.482387 0.556505 0.095368 1.0000\n Al Al10 1.0 0.556505 0.07411800000000003 0.595368 1.0000\n Al Al11 1.0 0.482387 0.556505 0.404632 1.0000\n Al Al12 1.0 0.517613 0.4434950000000001 0.595368 1.0000\n O O1 1.0 0.805489 0.385736 0.885515 1.0000\n O O2 1.0 0.19451100000000024 0.6142640000000004 0.11448500000000002 1.0000\n O O3 1.0 0.580247 0.19451100000000002 0.885515 1.0000\n O O4 1.0 0.19451100000000024 0.6142640000000004 0.3855150000000001 1.0000\n O O5 1.0 0.419753 0.805489 0.11448500000000002 1.0000\n O O6 1.0 0.805489 0.385736 0.6144850000000001 1.0000\n O O7 1.0 0.6142640000000005 0.41975300000000015 0.885515 1.0000\n O O8 1.0 0.419753 0.805489 0.3855150000000001 1.0000\n O O9 1.0 0.3857360000000002 0.580247 0.11448500000000002 1.0000\n O O10 1.0 0.580247 0.19451100000000002 0.6144850000000001 1.0000\n O O11 1.0 0.3857360000000002 0.580247 0.3855150000000001 1.0000\n O O12 1.0 0.6142640000000005 0.41975300000000015 0.6144850000000001 1.0000\n O O13 1.0 0.911881 0.234215 0.893665 1.0000\n O O14 1.0 0.0881190000000001 0.7657850000000002 0.106335 1.0000\n O O15 1.0 0.3223340000000002 0.08811900000000002 0.893665 1.0000\n O O16 1.0 0.0881190000000001 0.7657850000000002 0.3936650000000001 1.0000\n O O17 1.0 0.6776660000000003 0.911881 0.106335 1.0000\n O O18 1.0 0.911881 0.234215 0.6063350000000001 1.0000\n O O19 1.0 0.765785 0.677666 0.893665 1.0000\n O O20 1.0 0.6776660000000003 0.911881 0.3936650000000001 1.0000\n O O21 1.0 0.23421500000000006 0.32233400000000006 0.106335 1.0000\n O O22 1.0 0.3223340000000002 0.08811900000000002 0.6063350000000001 1.0000\n O O23 1.0 0.23421500000000006 0.32233400000000006 0.3936650000000001 1.0000\n O O24 1.0 0.765785 0.677666 0.6063350000000001 1.0000\n O O25 1.0 0.9284850000000007 0.550043 0.7500000000000003 1.0000\n O O26 1.0 0.07151500000000006 0.44995700000000016 0.25 1.0000\n O O27 1.0 0.6215590000000003 0.07151500000000002 0.7500000000000003 1.0000\n O O28 1.0 0.3784410000000003 0.9284850000000002 0.25 1.0000\n O O29 1.0 0.44995700000000033 0.3784410000000002 0.7500000000000003 1.0000\n O O30 1.0 0.550043 0.621559 0.25 1.0000\n O O31 1.0 0.8256020000000003 0.18908700000000003 0.934971 1.0000\n O O32 1.0 0.17439799999999991 0.810913 0.065029 1.0000\n O O33 1.0 0.36348400000000003 0.17439800000000008 0.934971 1.0000\n O O34 1.0 0.17439799999999991 0.810913 0.434971 1.0000\n O O35 1.0 0.636516 0.825602 0.065029 1.0000\n O O36 1.0 0.8256020000000003 0.18908700000000003 0.565029 1.0000\n O O37 1.0 0.8109130000000003 0.636516 0.934971 1.0000\n O O38 1.0 0.636516 0.825602 0.434971 1.0000\n O O39 1.0 0.1890870000000001 0.363484 0.065029 1.0000\n O O40 1.0 0.36348400000000003 0.17439800000000008 0.565029 1.0000\n O O41 1.0 0.1890870000000001 0.363484 0.434971 1.0000\n O O42 1.0 0.8109130000000003 0.636516 0.565029 1.0000\n O O43 1.0 0.920178 0.004238 0.966475 1.0000\n O O44 1.0 0.07982200000000007 0.9957620000000004 0.033525000000000006 1.0000\n O O45 1.0 0.084061 0.079822 0.966475 1.0000\n O O46 1.0 0.07982200000000007 0.9957620000000004 0.466475 1.0000\n O O47 1.0 0.915939 0.920178 0.033525000000000006 1.0000\n O O48 1.0 0.920178 0.004238 0.533525 1.0000\n O O49 1.0 0.9957620000000001 0.9159390000000001 0.966475 1.0000\n O O50 1.0 0.915939 0.920178 0.466475 1.0000\n O O51 1.0 0.0042380000000000004 0.084061 0.033525000000000006 1.0000\n O O52 1.0 0.084061 0.079822 0.533525 1.0000\n O O53 1.0 0.0042380000000000004 0.084061 0.466475 1.0000\n O O54 1.0 0.9957620000000001 0.9159390000000001 0.533525 1.0000\n O O55 1.0 0.5415730000000003 0.564722 0.925148 1.0000\n O O56 1.0 0.45842700000000025 0.43527800000000016 0.074852 1.0000\n O O57 1.0 0.023149000000000045 0.45842700000000003 0.925148 1.0000\n O O58 1.0 0.45842700000000025 0.43527800000000016 0.425148 1.0000\n O O59 1.0 0.9768510000000001 0.5415730000000001 0.074852 1.0000\n O O60 1.0 0.5415730000000003 0.564722 0.5748520000000003 1.0000\n O O61 1.0 0.435278 0.976851 0.925148 1.0000\n O O62 1.0 0.9768510000000001 0.5415730000000001 0.425148 1.0000\n O O63 1.0 0.564722 0.023149000000000006 0.074852 1.0000\n O O64 1.0 0.023149000000000045 0.45842700000000003 0.5748520000000003 1.0000\n O O65 1.0 0.564722 0.023149000000000006 0.425148 1.0000\n O O66 1.0 0.435278 0.976851 0.5748520000000003 1.0000\n O O67 1.0 0.926291 0.29901700000000003 0.7500000000000003 1.0000\n O O68 1.0 0.073709 0.700983 0.25 1.0000\n O O69 1.0 0.372727 0.073709 0.7500000000000003 1.0000\n O O70 1.0 0.6272730000000001 0.9262910000000002 0.25 1.0000\n O O71 1.0 0.7009830000000004 0.627273 0.7500000000000003 1.0000\n O O72 1.0 0.299017 0.372727 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Al12O72Nb\n_chemical_formula_sum \"Ca6 Al12 O72 Nb1\"\n_cell_length_a 16.0686127\n_cell_length_b 16.0686127\n_cell_length_c 9.065298\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7287980000000003 0.247757 0.7500000000000003 1.0000\n Ca Ca2 1.0 0.271202 0.752243 0.25 1.0000\n Ca Ca3 1.0 0.51896 0.271202 0.7500000000000003 1.0000\n Ca Ca4 1.0 0.48104 0.728798 0.25 1.0000\n Ca Ca5 1.0 0.752243 0.4810400000000002 0.7500000000000003 1.0000\n Ca Ca6 1.0 0.24775700000000014 0.51896 0.25 1.0000\n Al Al1 1.0 0.925882 0.4823870000000001 0.904632 1.0000\n Al Al2 1.0 0.07411800000000009 0.517613 0.095368 1.0000\n Al Al3 1.0 0.556505 0.07411800000000003 0.904632 1.0000\n Al Al4 1.0 0.07411800000000009 0.517613 0.404632 1.0000\n Al Al5 1.0 0.44349500000000025 0.9258820000000002 0.095368 1.0000\n Al Al6 1.0 0.925882 0.4823870000000001 0.595368 1.0000\n Al Al7 1.0 0.517613 0.4434950000000001 0.904632 1.0000\n Al Al8 1.0 0.44349500000000025 0.9258820000000002 0.404632 1.0000\n Al Al9 1.0 0.482387 0.556505 0.095368 1.0000\n Al Al10 1.0 0.556505 0.07411800000000003 0.595368 1.0000\n Al Al11 1.0 0.482387 0.556505 0.404632 1.0000\n Al Al12 1.0 0.517613 0.4434950000000001 0.595368 1.0000\n O O1 1.0 0.805489 0.385736 0.885515 1.0000\n O O2 1.0 0.19451100000000024 0.6142640000000004 0.11448500000000002 1.0000\n O O3 1.0 0.580247 0.19451100000000002 0.885515 1.0000\n O O4 1.0 0.19451100000000024 0.6142640000000004 0.3855150000000001 1.0000\n O O5 1.0 0.419753 0.805489 0.11448500000000002 1.0000\n O O6 1.0 0.805489 0.385736 0.6144850000000001 1.0000\n O O7 1.0 0.6142640000000005 0.41975300000000015 0.885515 1.0000\n O O8 1.0 0.419753 0.805489 0.3855150000000001 1.0000\n O O9 1.0 0.3857360000000002 0.580247 0.11448500000000002 1.0000\n O O10 1.0 0.580247 0.19451100000000002 0.6144850000000001 1.0000\n O O11 1.0 0.3857360000000002 0.580247 0.3855150000000001 1.0000\n O O12 1.0 0.6142640000000005 0.41975300000000015 0.6144850000000001 1.0000\n O O13 1.0 0.911881 0.234215 0.893665 1.0000\n O O14 1.0 0.0881190000000001 0.7657850000000002 0.106335 1.0000\n O O15 1.0 0.3223340000000002 0.08811900000000002 0.893665 1.0000\n O O16 1.0 0.0881190000000001 0.7657850000000002 0.3936650000000001 1.0000\n O O17 1.0 0.6776660000000003 0.911881 0.106335 1.0000\n O O18 1.0 0.911881 0.234215 0.6063350000000001 1.0000\n O O19 1.0 0.765785 0.677666 0.893665 1.0000\n O O20 1.0 0.6776660000000003 0.911881 0.3936650000000001 1.0000\n O O21 1.0 0.23421500000000006 0.32233400000000006 0.106335 1.0000\n O O22 1.0 0.3223340000000002 0.08811900000000002 0.6063350000000001 1.0000\n O O23 1.0 0.23421500000000006 0.32233400000000006 0.3936650000000001 1.0000\n O O24 1.0 0.765785 0.677666 0.6063350000000001 1.0000\n O O25 1.0 0.9284850000000007 0.550043 0.7500000000000003 1.0000\n O O26 1.0 0.07151500000000006 0.44995700000000016 0.25 1.0000\n O O27 1.0 0.6215590000000003 0.07151500000000002 0.7500000000000003 1.0000\n O O28 1.0 0.3784410000000003 0.9284850000000002 0.25 1.0000\n O O29 1.0 0.44995700000000033 0.3784410000000002 0.7500000000000003 1.0000\n O O30 1.0 0.550043 0.621559 0.25 1.0000\n O O31 1.0 0.8256020000000003 0.18908700000000003 0.934971 1.0000\n O O32 1.0 0.17439799999999991 0.810913 0.065029 1.0000\n O O33 1.0 0.36348400000000003 0.17439800000000008 0.934971 1.0000\n O O34 1.0 0.17439799999999991 0.810913 0.434971 1.0000\n O O35 1.0 0.636516 0.825602 0.065029 1.0000\n O O36 1.0 0.8256020000000003 0.18908700000000003 0.565029 1.0000\n O O37 1.0 0.8109130000000003 0.636516 0.934971 1.0000\n O O38 1.0 0.636516 0.825602 0.434971 1.0000\n O O39 1.0 0.1890870000000001 0.363484 0.065029 1.0000\n O O40 1.0 0.36348400000000003 0.17439800000000008 0.565029 1.0000\n O O41 1.0 0.1890870000000001 0.363484 0.434971 1.0000\n O O42 1.0 0.8109130000000003 0.636516 0.565029 1.0000\n O O43 1.0 0.920178 0.004238 0.966475 1.0000\n O O44 1.0 0.07982200000000007 0.9957620000000004 0.033525000000000006 1.0000\n O O45 1.0 0.084061 0.079822 0.966475 1.0000\n O O46 1.0 0.07982200000000007 0.9957620000000004 0.466475 1.0000\n O O47 1.0 0.915939 0.920178 0.033525000000000006 1.0000\n O O48 1.0 0.920178 0.004238 0.533525 1.0000\n O O49 1.0 0.9957620000000001 0.9159390000000001 0.966475 1.0000\n O O50 1.0 0.915939 0.920178 0.466475 1.0000\n O O51 1.0 0.0042380000000000004 0.084061 0.033525000000000006 1.0000\n O O52 1.0 0.084061 0.079822 0.533525 1.0000\n O O53 1.0 0.0042380000000000004 0.084061 0.466475 1.0000\n O O54 1.0 0.9957620000000001 0.9159390000000001 0.533525 1.0000\n O O55 1.0 0.5415730000000003 0.564722 0.925148 1.0000\n O O56 1.0 0.45842700000000025 0.43527800000000016 0.074852 1.0000\n O O57 1.0 0.023149000000000045 0.45842700000000003 0.925148 1.0000\n O O58 1.0 0.45842700000000025 0.43527800000000016 0.425148 1.0000\n O O59 1.0 0.9768510000000001 0.5415730000000001 0.074852 1.0000\n O O60 1.0 0.5415730000000003 0.564722 0.5748520000000003 1.0000\n O O61 1.0 0.435278 0.976851 0.925148 1.0000\n O O62 1.0 0.9768510000000001 0.5415730000000001 0.425148 1.0000\n O O63 1.0 0.564722 0.023149000000000006 0.074852 1.0000\n O O64 1.0 0.023149000000000045 0.45842700000000003 0.5748520000000003 1.0000\n O O65 1.0 0.564722 0.023149000000000006 0.425148 1.0000\n O O66 1.0 0.435278 0.976851 0.5748520000000003 1.0000\n O O67 1.0 0.926291 0.29901700000000003 0.7500000000000003 1.0000\n O O68 1.0 0.073709 0.700983 0.25 1.0000\n O O69 1.0 0.372727 0.073709 0.7500000000000003 1.0000\n O O70 1.0 0.6272730000000001 0.9262910000000002 0.25 1.0000\n O O71 1.0 0.7009830000000004 0.627273 0.7500000000000003 1.0000\n O O72 1.0 0.299017 0.372727 0.25 1.0000\n Nb Nb1 1.0 0.082741106 0.597306484 0.586261114 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f74b6da0-507f-4a2a-b51d-ab253f2fb0c7", "mp_id": "mp-27888", "action_prompt": "Insert a Rg atom in the line between atoms at indices 4 and 0, and the inserted atom must be 2.07 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3GeO8\n_chemical_formula_sum \"Zr3 Ge1 O8\"\n_cell_length_a 5.01459289\n_cell_length_b 5.01458845\n_cell_length_c 6.33418319\n_cell_angle_alpha 113.31969382\n_cell_angle_beta 113.32013782\n_cell_angle_gamma 90.00120143000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999638000000013 0.49999382000000003 3.111e-05 1.0000\n Zr Zr2 1.0 0.2500314900000001 0.7500233100000002 0.49999402000000004 1.0000\n Zr Zr3 1.0 0.7500230100000002 0.25003191 0.49999328000000004 1.0000\n Ge Ge1 1.0 0.99997788 0.99997669 0.9999889500000001 1.0000\n O O1 1.0 0.5368550700000001 0.5368571600000002 0.6811925 1.0000\n O O2 1.0 0.8557003800000003 0.46311705000000003 0.31881267 1.0000\n O O3 1.0 0.46311713000000004 0.8556993100000002 0.31881309 1.0000\n O O4 1.0 0.14427162 0.14427405 0.68116961 1.0000\n O O5 1.0 0.30263142 0.30262999 0.17840761 1.0000\n O O6 1.0 0.12420828000000002 0.6973596300000001 0.8215776600000001 1.0000\n O O7 1.0 0.69735927 0.1242092400000001 0.8215786500000001 1.0000\n O O8 1.0 0.87582606 0.87582583 0.17844185000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3GeO8Rg\n_chemical_formula_sum \"Zr3 Ge1 O8 Rg1\"\n_cell_length_a 5.01459289\n_cell_length_b 5.01458845\n_cell_length_c 6.33418319\n_cell_angle_alpha 113.31969382\n_cell_angle_beta 113.32013782\n_cell_angle_gamma 90.00120143000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999638000000013 0.49999382000000003 3.111e-05 1.0000\n Zr Zr2 1.0 0.2500314900000001 0.7500233100000002 0.49999402000000004 1.0000\n Zr Zr3 1.0 0.7500230100000002 0.25003191 0.49999328000000004 1.0000\n Ge Ge1 1.0 0.99997788 0.99997669 0.9999889500000001 1.0000\n O O1 1.0 0.5368550700000001 0.5368571600000002 0.6811925 1.0000\n O O2 1.0 0.8557003800000003 0.46311705000000003 0.31881267 1.0000\n O O3 1.0 0.46311713000000004 0.8556993100000002 0.31881309 1.0000\n O O4 1.0 0.14427162 0.14427405 0.68116961 1.0000\n O O5 1.0 0.30263142 0.30262999 0.17840761 1.0000\n O O6 1.0 0.12420828000000002 0.6973596300000001 0.8215776600000001 1.0000\n O O7 1.0 0.69735927 0.1242092400000001 0.8215786500000001 1.0000\n O O8 1.0 0.87582606 0.87582583 0.17844185000000004 1.0000\n Rg Rg1 1.0 0.5186100184500001 0.5186098067000002 0.34401761195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d09dd3b2-fd9f-4b02-a1f5-0431106bb622", "mp_id": "mp-28535", "action_prompt": "Insert a F atom in the line between atoms at indices 5 and 16, and the inserted atom must be 1.23 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Se6O16\n_chemical_formula_sum \"Ca4 Se6 O16\"\n_cell_length_a 5.52447697\n_cell_length_b 8.23968812\n_cell_length_c 8.72755108\n_cell_angle_alpha 92.60643704000002\n_cell_angle_beta 95.99909062\n_cell_angle_gamma 97.21121254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2918077 0.16061923 0.9613407800000001 1.0000\n Ca Ca2 1.0 0.70819035 0.83938258 0.03865853 1.0000\n Ca Ca3 1.0 0.24207379 0.95575934 0.34737197 1.0000\n Ca Ca4 1.0 0.7579280199999999 0.04424087 0.65262699 1.0000\n Se Se1 1.0 0.82335397 0.19161265 0.23885556 1.0000\n Se Se2 1.0 0.17664502000000004 0.8083885 0.7611441600000001 1.0000\n Se Se3 1.0 0.22627021 0.55626929 0.18311814 1.0000\n Se Se4 1.0 0.77373034 0.44372462 0.81688874 1.0000\n Se Se5 1.0 0.27425976 0.32377407 0.5776981 1.0000\n Se Se6 1.0 0.72574512 0.6762268 0.42229948 1.0000\n O O1 1.0 0.5484901699999999 0.81443325 0.4793983600000001 1.0000\n O O2 1.0 0.4515121 0.18556548 0.52060062 1.0000\n O O3 1.0 0.86786985 0.7660316 0.28060136 1.0000\n O O4 1.0 0.13213324 0.23397133999999997 0.7193974 1.0000\n O O5 1.0 0.49509249 0.4784268099999998 0.68780649 1.0000\n O O6 1.0 0.50491443 0.52157265 0.31219118 1.0000\n O O7 1.0 0.68252257 0.25359069999999984 0.86942678 1.0000\n O O8 1.0 0.31747026 0.74640641 0.13057785 1.0000\n O O9 1.0 0.74808869 0.57264012 0.9630083 1.0000\n O O10 1.0 0.25190406 0.42735973 0.03699154 1.0000\n O O11 1.0 0.08732163999999999 0.87109273 0.58384778 1.0000\n O O12 1.0 0.91267918 0.12890762 0.41615162 1.0000\n O O13 1.0 0.45230004000000007 0.92640656 0.82090619 1.0000\n O O14 1.0 0.54769959 0.07359447 0.1790936700000001 1.0000\n O O15 1.0 0.9909811999999999 0.9171910899999997 0.86037077 1.0000\n O O16 1.0 0.009018220000000002 0.0828105 0.13962864 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Se6O16F\n_chemical_formula_sum \"Ca4 Se6 O16 F1\"\n_cell_length_a 5.52447697\n_cell_length_b 8.23968812\n_cell_length_c 8.72755108\n_cell_angle_alpha 92.60643704000002\n_cell_angle_beta 95.99909062\n_cell_angle_gamma 97.21121254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2918077 0.16061923 0.9613407800000001 1.0000\n Ca Ca2 1.0 0.70819035 0.83938258 0.03865853 1.0000\n Ca Ca3 1.0 0.24207379 0.95575934 0.34737197 1.0000\n Ca Ca4 1.0 0.7579280199999999 0.04424087 0.65262699 1.0000\n Se Se1 1.0 0.82335397 0.19161265 0.23885556 1.0000\n Se Se2 1.0 0.17664502000000004 0.8083885 0.7611441600000001 1.0000\n Se Se3 1.0 0.22627021 0.55626929 0.18311814 1.0000\n Se Se4 1.0 0.77373034 0.44372462 0.81688874 1.0000\n Se Se5 1.0 0.27425976 0.32377407 0.5776981 1.0000\n Se Se6 1.0 0.72574512 0.6762268 0.42229948 1.0000\n O O1 1.0 0.5484901699999999 0.81443325 0.4793983600000001 1.0000\n O O2 1.0 0.4515121 0.18556548 0.52060062 1.0000\n O O3 1.0 0.86786985 0.7660316 0.28060136 1.0000\n O O4 1.0 0.13213324 0.23397133999999997 0.7193974 1.0000\n O O5 1.0 0.49509249 0.4784268099999998 0.68780649 1.0000\n O O6 1.0 0.50491443 0.52157265 0.31219118 1.0000\n O O7 1.0 0.68252257 0.25359069999999984 0.86942678 1.0000\n O O8 1.0 0.31747026 0.74640641 0.13057785 1.0000\n O O9 1.0 0.74808869 0.57264012 0.9630083 1.0000\n O O10 1.0 0.25190406 0.42735973 0.03699154 1.0000\n O O11 1.0 0.08732163999999999 0.87109273 0.58384778 1.0000\n O O12 1.0 0.91267918 0.12890762 0.41615162 1.0000\n O O13 1.0 0.45230004000000007 0.92640656 0.82090619 1.0000\n O O14 1.0 0.54769959 0.07359447 0.1790936700000001 1.0000\n O O15 1.0 0.9909811999999999 0.9171910899999997 0.86037077 1.0000\n O O16 1.0 0.009018220000000002 0.0828105 0.13962864 1.0000\n F F1 1.0 0.28540869325000007 0.6891069729999999 0.7844249233000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b44b401a-d549-4fed-83d3-608431871e9a", "mp_id": "mp-556061", "action_prompt": "Insert a Tl atom in the line between atoms at indices 46 and 36, and the inserted atom must be 4.35 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Sb8F44\n_chemical_formula_sum \"Cs4 Sb8 F44\"\n_cell_length_a 14.12716114\n_cell_length_b 7.66997476\n_cell_length_c 9.43926264\n_cell_angle_alpha 65.52848727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62957119 0.7341127499999996 0.27499895999999985 1.0000\n Cs Cs2 1.0 0.37042881 0.2658872500000001 0.72500104 1.0000\n Cs Cs3 1.0 0.87042881 0.7341127499999993 0.77499896 1.0000\n Cs Cs4 1.0 0.12957119 0.26588725 0.22500104 1.0000\n Sb Sb1 1.0 0.95169726 0.73650213 0.24206304999999997 1.0000\n Sb Sb2 1.0 0.04830274000000001 0.2634978700000002 0.7579369499999998 1.0000\n Sb Sb3 1.0 0.54830274 0.7365021300000001 0.74206305 1.0000\n Sb Sb4 1.0 0.80481741 0.27709368999999984 0.3081512 1.0000\n Sb Sb5 1.0 0.19518259000000002 0.7229063099999997 0.6918488 1.0000\n Sb Sb6 1.0 0.3048174100000001 0.7229063099999997 0.1918488 1.0000\n Sb Sb7 1.0 0.6951825900000002 0.2770936900000001 0.8081511999999998 1.0000\n Sb Sb8 1.0 0.45169726 0.26349787 0.25793695 1.0000\n F F1 1.0 0.36235164 0.8828935799999996 0.00314007 1.0000\n F F2 1.0 0.9473407200000004 0.41617927999999993 0.64389155 1.0000\n F F3 1.0 0.5268549 0.043308389999999995 0.34517497 1.0000\n F F4 1.0 0.74215196 0.08087445999999991 0.27737774 1.0000\n F F5 1.0 0.25784804 0.9191255399999998 0.72262226 1.0000\n F F6 1.0 0.87120506 0.4933756799999997 0.34474082 1.0000\n F F7 1.0 0.75784804 0.08087446000000015 0.7773777399999998 1.0000\n F F8 1.0 0.79740347 0.31879883999999997 0.91754048 1.0000\n F F9 1.0 0.24215196 0.9191255399999999 0.22262226 1.0000\n F F10 1.0 0.4731451 0.95669161 0.65482503 1.0000\n F F11 1.0 0.20259653 0.68120116 0.08245951999999997 1.0000\n F F12 1.0 0.33981095 0.15014477000000004 0.3643841499999999 1.0000\n F F13 1.0 0.55265928 0.41617928 0.14389155 1.0000\n F F14 1.0 0.13764836 0.8828935799999994 0.50314007 1.0000\n F F15 1.0 0.7389793100000001 0.48203171999999966 0.62694261 1.0000\n F F16 1.0 0.23897931 0.51796828 0.87305739 1.0000\n F F17 1.0 0.44734072000000014 0.58382072 0.85610845 1.0000\n F F18 1.0 0.97634748 0.6478079899999997 0.0870148 1.0000\n F F19 1.0 0.41489186 0.7402266499999999 0.29655186 1.0000\n F F20 1.0 0.29740347 0.68120116 0.58245952 1.0000\n F F21 1.0 0.58650336 0.7904984599999993 0.91027813 1.0000\n F F22 1.0 0.02365252 0.35219201000000017 0.9129851999999997 1.0000\n F F23 1.0 0.16018905 0.15014476999999998 0.86438415 1.0000\n F F24 1.0 0.8623516400000002 0.11710642000000003 0.49685993 1.0000\n F F25 1.0 0.70259653 0.3187988400000001 0.4175404799999999 1.0000\n F F26 1.0 0.6287949400000001 0.4933756799999997 0.84474082 1.0000\n F F27 1.0 0.08650336000000003 0.20950153999999999 0.58972187 1.0000\n F F28 1.0 0.9731451000000001 0.04330839000000002 0.84517497 1.0000\n F F29 1.0 0.63764836 0.11710642000000006 0.9968599299999998 1.0000\n F F30 1.0 0.58510814 0.2597733500000001 0.7034481399999998 1.0000\n F F31 1.0 0.9134966400000001 0.7904984599999997 0.41027813 1.0000\n F F32 1.0 0.76102069 0.48203171999999983 0.12694260999999996 1.0000\n F F33 1.0 0.05265928 0.58382072 0.35610845 1.0000\n F F34 1.0 0.37120506 0.50662432 0.15525918 1.0000\n F F35 1.0 0.26102069 0.51796828 0.37305738999999993 1.0000\n F F36 1.0 0.47634748 0.35219201 0.4129852 1.0000\n F F37 1.0 0.41349664 0.20950153999999993 0.08972187 1.0000\n F F38 1.0 0.52365252 0.64780799 0.5870148 1.0000\n F F39 1.0 0.026854900000000008 0.9566916099999997 0.15482503 1.0000\n F F40 1.0 0.66018905 0.8498552299999993 0.63561585 1.0000\n F F41 1.0 0.8398109500000002 0.8498552299999994 0.13561584999999998 1.0000\n F F42 1.0 0.91489186 0.25977335 0.20344814 1.0000\n F F43 1.0 0.12879494 0.50662432 0.65525918 1.0000\n F F44 1.0 0.08510814 0.74022665 0.79655186 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Sb8F44Tl\n_chemical_formula_sum \"Cs4 Sb8 F44 Tl1\"\n_cell_length_a 14.12716114\n_cell_length_b 7.66997476\n_cell_length_c 9.43926264\n_cell_angle_alpha 65.52848727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62957119 0.7341127499999996 0.27499895999999985 1.0000\n Cs Cs2 1.0 0.37042881 0.2658872500000001 0.72500104 1.0000\n Cs Cs3 1.0 0.87042881 0.7341127499999993 0.77499896 1.0000\n Cs Cs4 1.0 0.12957119 0.26588725 0.22500104 1.0000\n Sb Sb1 1.0 0.95169726 0.73650213 0.24206304999999997 1.0000\n Sb Sb2 1.0 0.04830274000000001 0.2634978700000002 0.7579369499999998 1.0000\n Sb Sb3 1.0 0.54830274 0.7365021300000001 0.74206305 1.0000\n Sb Sb4 1.0 0.80481741 0.27709368999999984 0.3081512 1.0000\n Sb Sb5 1.0 0.19518259000000002 0.7229063099999997 0.6918488 1.0000\n Sb Sb6 1.0 0.3048174100000001 0.7229063099999997 0.1918488 1.0000\n Sb Sb7 1.0 0.6951825900000002 0.2770936900000001 0.8081511999999998 1.0000\n Sb Sb8 1.0 0.45169726 0.26349787 0.25793695 1.0000\n F F1 1.0 0.36235164 0.8828935799999996 0.00314007 1.0000\n F F2 1.0 0.9473407200000004 0.41617927999999993 0.64389155 1.0000\n F F3 1.0 0.5268549 0.043308389999999995 0.34517497 1.0000\n F F4 1.0 0.74215196 0.08087445999999991 0.27737774 1.0000\n F F5 1.0 0.25784804 0.9191255399999998 0.72262226 1.0000\n F F6 1.0 0.87120506 0.4933756799999997 0.34474082 1.0000\n F F7 1.0 0.75784804 0.08087446000000015 0.7773777399999998 1.0000\n F F8 1.0 0.79740347 0.31879883999999997 0.91754048 1.0000\n F F9 1.0 0.24215196 0.9191255399999999 0.22262226 1.0000\n F F10 1.0 0.4731451 0.95669161 0.65482503 1.0000\n F F11 1.0 0.20259653 0.68120116 0.08245951999999997 1.0000\n F F12 1.0 0.33981095 0.15014477000000004 0.3643841499999999 1.0000\n F F13 1.0 0.55265928 0.41617928 0.14389155 1.0000\n F F14 1.0 0.13764836 0.8828935799999994 0.50314007 1.0000\n F F15 1.0 0.7389793100000001 0.48203171999999966 0.62694261 1.0000\n F F16 1.0 0.23897931 0.51796828 0.87305739 1.0000\n F F17 1.0 0.44734072000000014 0.58382072 0.85610845 1.0000\n F F18 1.0 0.97634748 0.6478079899999997 0.0870148 1.0000\n F F19 1.0 0.41489186 0.7402266499999999 0.29655186 1.0000\n F F20 1.0 0.29740347 0.68120116 0.58245952 1.0000\n F F21 1.0 0.58650336 0.7904984599999993 0.91027813 1.0000\n F F22 1.0 0.02365252 0.35219201000000017 0.9129851999999997 1.0000\n F F23 1.0 0.16018905 0.15014476999999998 0.86438415 1.0000\n F F24 1.0 0.8623516400000002 0.11710642000000003 0.49685993 1.0000\n F F25 1.0 0.70259653 0.3187988400000001 0.4175404799999999 1.0000\n F F26 1.0 0.6287949400000001 0.4933756799999997 0.84474082 1.0000\n F F27 1.0 0.08650336000000003 0.20950153999999999 0.58972187 1.0000\n F F28 1.0 0.9731451000000001 0.04330839000000002 0.84517497 1.0000\n F F29 1.0 0.63764836 0.11710642000000006 0.9968599299999998 1.0000\n F F30 1.0 0.58510814 0.2597733500000001 0.7034481399999998 1.0000\n F F31 1.0 0.9134966400000001 0.7904984599999997 0.41027813 1.0000\n F F32 1.0 0.76102069 0.48203171999999983 0.12694260999999996 1.0000\n F F33 1.0 0.05265928 0.58382072 0.35610845 1.0000\n F F34 1.0 0.37120506 0.50662432 0.15525918 1.0000\n F F35 1.0 0.26102069 0.51796828 0.37305738999999993 1.0000\n F F36 1.0 0.47634748 0.35219201 0.4129852 1.0000\n F F37 1.0 0.41349664 0.20950153999999993 0.08972187 1.0000\n F F38 1.0 0.52365252 0.64780799 0.5870148 1.0000\n F F39 1.0 0.026854900000000008 0.9566916099999997 0.15482503 1.0000\n F F40 1.0 0.66018905 0.8498552299999993 0.63561585 1.0000\n F F41 1.0 0.8398109500000002 0.8498552299999994 0.13561584999999998 1.0000\n F F42 1.0 0.91489186 0.25977335 0.20344814 1.0000\n F F43 1.0 0.12879494 0.50662432 0.65525918 1.0000\n F F44 1.0 0.08510814 0.74022665 0.79655186 1.0000\n Tl Tl1 1.0 0.56173383704 0.38233389136 0.40335037428999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65bd77cf-c75e-4071-b7bc-79083c8a73b8", "mp_id": "mp-1210964", "action_prompt": "Insert a Nh atom in the line between atoms at indices 37 and 8, and the inserted atom must be 4.60 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12Cr4S24\n_chemical_formula_sum \"Lu12 Cr4 S24\"\n_cell_length_a 3.68271924\n_cell_length_b 13.08619279\n_cell_length_c 15.65805516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.5481249 0.27816260000000015 1.0000\n Lu Lu2 1.0 0.0 0.4518751 0.7218374000000003 1.0000\n Lu Lu3 1.0 0.49999999999999994 0.9518751 0.7781626 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.0481249 0.2218374 1.0000\n Lu Lu5 1.0 0.0 0.75834961 0.09988060000000004 1.0000\n Lu Lu6 1.0 0.0 0.24165039000000002 0.9001194000000003 1.0000\n Lu Lu7 1.0 0.49999999999999994 0.74165039 0.5998806 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.25834961 0.4001194000000001 1.0000\n Lu Lu9 1.0 0.0 0.31754398 0.14720163000000008 1.0000\n Lu Lu10 1.0 0.0 0.68245602 0.8527983700000004 1.0000\n Lu Lu11 1.0 0.49999999999999994 0.18245602 0.64720163 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.8175439800000001 0.35279837 1.0000\n Cr Cr1 1.0 0.0 0.0 0.5 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.5 1.0000\n S S1 1.0 0.0 0.11904857000000002 0.11023500000000004 1.0000\n S S2 1.0 0.0 0.8809514300000002 0.8897650000000004 1.0000\n S S3 1.0 0.49999999999999994 0.38095143000000004 0.610235 1.0000\n S S4 1.0 0.49999999999999994 0.6190485700000002 0.38976500000000014 1.0000\n S S5 1.0 0.0 0.18852031 0.28980341 1.0000\n S S6 1.0 0.0 0.8114796900000002 0.7101965900000003 1.0000\n S S7 1.0 0.49999999999999994 0.31147969000000003 0.7898034100000003 1.0000\n S S8 1.0 0.49999999999999994 0.6885203100000002 0.21019659000000007 1.0000\n S S9 1.0 0.0 0.18281903 0.5198300800000003 1.0000\n S S10 1.0 0.0 0.8171809700000001 0.48016992000000014 1.0000\n S S11 1.0 0.49999999999999994 0.31718097 0.01983008 1.0000\n S S12 1.0 0.49999999999999994 0.68281903 0.9801699200000004 1.0000\n S S13 1.0 0.0 0.51911112 0.09976331000000004 1.0000\n S S14 1.0 0.0 0.48088888000000013 0.9002366900000003 1.0000\n S S15 1.0 0.49999999999999994 0.98088888 0.59976331 1.0000\n S S16 1.0 0.49999999999999994 0.01911112 0.40023669 1.0000\n S S17 1.0 0.0 0.10513019000000003 0.75298322 1.0000\n S S18 1.0 0.0 0.8948698100000002 0.24701678000000007 1.0000\n S S19 1.0 0.49999999999999994 0.39486981000000004 0.25298322 1.0000\n S S20 1.0 0.49999999999999994 0.60513019 0.7470167800000004 1.0000\n S S21 1.0 0.0 0.41574618 0.42414055000000017 1.0000\n S S22 1.0 0.0 0.58425382 0.5758594500000003 1.0000\n S S23 1.0 0.49999999999999994 0.08425382000000002 0.92414055 1.0000\n S S24 1.0 0.49999999999999994 0.91574618 0.07585945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12Cr4S24Nh\n_chemical_formula_sum \"Lu12 Cr4 S24 Nh1\"\n_cell_length_a 3.68271924\n_cell_length_b 13.08619279\n_cell_length_c 15.65805516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.5481249 0.27816260000000015 1.0000\n Lu Lu2 1.0 0.0 0.4518751 0.7218374000000003 1.0000\n Lu Lu3 1.0 0.49999999999999994 0.9518751 0.7781626 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.0481249 0.2218374 1.0000\n Lu Lu5 1.0 0.0 0.75834961 0.09988060000000004 1.0000\n Lu Lu6 1.0 0.0 0.24165039000000002 0.9001194000000003 1.0000\n Lu Lu7 1.0 0.49999999999999994 0.74165039 0.5998806 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.25834961 0.4001194000000001 1.0000\n Lu Lu9 1.0 0.0 0.31754398 0.14720163000000008 1.0000\n Lu Lu10 1.0 0.0 0.68245602 0.8527983700000004 1.0000\n Lu Lu11 1.0 0.49999999999999994 0.18245602 0.64720163 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.8175439800000001 0.35279837 1.0000\n Cr Cr1 1.0 0.0 0.0 0.5 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.5 1.0000\n S S1 1.0 0.0 0.11904857000000002 0.11023500000000004 1.0000\n S S2 1.0 0.0 0.8809514300000002 0.8897650000000004 1.0000\n S S3 1.0 0.49999999999999994 0.38095143000000004 0.610235 1.0000\n S S4 1.0 0.49999999999999994 0.6190485700000002 0.38976500000000014 1.0000\n S S5 1.0 0.0 0.18852031 0.28980341 1.0000\n S S6 1.0 0.0 0.8114796900000002 0.7101965900000003 1.0000\n S S7 1.0 0.49999999999999994 0.31147969000000003 0.7898034100000003 1.0000\n S S8 1.0 0.49999999999999994 0.6885203100000002 0.21019659000000007 1.0000\n S S9 1.0 0.0 0.18281903 0.5198300800000003 1.0000\n S S10 1.0 0.0 0.8171809700000001 0.48016992000000014 1.0000\n S S11 1.0 0.49999999999999994 0.31718097 0.01983008 1.0000\n S S12 1.0 0.49999999999999994 0.68281903 0.9801699200000004 1.0000\n S S13 1.0 0.0 0.51911112 0.09976331000000004 1.0000\n S S14 1.0 0.0 0.48088888000000013 0.9002366900000003 1.0000\n S S15 1.0 0.49999999999999994 0.98088888 0.59976331 1.0000\n S S16 1.0 0.49999999999999994 0.01911112 0.40023669 1.0000\n S S17 1.0 0.0 0.10513019000000003 0.75298322 1.0000\n S S18 1.0 0.0 0.8948698100000002 0.24701678000000007 1.0000\n S S19 1.0 0.49999999999999994 0.39486981000000004 0.25298322 1.0000\n S S20 1.0 0.49999999999999994 0.60513019 0.7470167800000004 1.0000\n S S21 1.0 0.0 0.41574618 0.42414055000000017 1.0000\n S S22 1.0 0.0 0.58425382 0.5758594500000003 1.0000\n S S23 1.0 0.49999999999999994 0.08425382000000002 0.92414055 1.0000\n S S24 1.0 0.49999999999999994 0.91574618 0.07585945 1.0000\n Nh Nh1 1.0 0.0 0.42209423728000006 0.3152354954400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05babe92-64d4-40c3-a0d8-ea4c890a5f27", "mp_id": "mp-1197082", "action_prompt": "Insert a B atom in the line between atoms at indices 4 and 15, and the inserted atom must be 4.69 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Tm2S6O24\n_chemical_formula_sum \"Rb6 Tm2 S6 O24\"\n_cell_length_a 9.41269635\n_cell_length_b 9.41269635\n_cell_length_c 9.43326427\n_cell_angle_alpha 70.76036173\n_cell_angle_beta 70.76036173\n_cell_angle_gamma 109.51419768\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.3504880000000001 0.314141 0.621008 1.0000\n Rb Rb2 1.0 0.31414099999999995 0.3504879999999999 0.12100799999999996 1.0000\n Rb Rb3 1.0 0.7945749999999999 0.662512 0.02255799999999999 1.0000\n Rb Rb4 1.0 0.6625119999999998 0.7945759999999998 0.522558 1.0000\n Rb Rb5 1.0 0.4446380000000001 0.9522660000000002 0.8545539999999997 1.0000\n Rb Rb6 1.0 0.952265 0.44463799999999987 0.3545539999999998 1.0000\n Tm Tm1 1.0 0.162884 0.842078 0.504046 1.0000\n Tm Tm2 1.0 0.842078 0.162884 0.004046 1.0000\n S S1 1.0 0.453366 0.743699 0.237039 1.0000\n S S2 1.0 0.743699 0.45336599999999994 0.737039 1.0000\n S S3 1.0 0.522415 0.137451 0.355849 1.0000\n S S4 1.0 0.13745100000000013 0.5224150000000002 0.8558489999999996 1.0000\n S S5 1.0 0.9579540000000001 0.072524 0.643765 1.0000\n S S6 1.0 0.07252399999999994 0.957954 0.143765 1.0000\n O O1 1.0 0.9261849999999995 0.593047 0.599175 1.0000\n O O2 1.0 0.5930469999999999 0.926185 0.099175 1.0000\n O O3 1.0 0.5277520000000001 0.6537 0.3224 1.0000\n O O4 1.0 0.6537000000000001 0.5277519999999999 0.8223999999999999 1.0000\n O O5 1.0 0.31516099999999997 0.7507569999999999 0.367858 1.0000\n O O6 1.0 0.7507569999999999 0.31516099999999997 0.8678579999999997 1.0000\n O O7 1.0 0.6570970000000005 0.375815 0.654994 1.0000\n O O8 1.0 0.37581499999999995 0.657097 0.154994 1.0000\n O O9 1.0 0.592615 0.3112949999999999 0.33707 1.0000\n O O10 1.0 0.311295 0.5926149999999999 0.83707 1.0000\n O O11 1.0 0.667412 0.10832099999999997 0.273334 1.0000\n O O12 1.0 0.10832100000000015 0.6674120000000002 0.7733339999999997 1.0000\n O O13 1.0 0.40432900000000005 0.11135900000000011 0.2799209999999998 1.0000\n O O14 1.0 0.11135899999999997 0.404329 0.779921 1.0000\n O O15 1.0 0.40739800000000004 0.9963340000000002 0.5424659999999997 1.0000\n O O16 1.0 0.9963339999999998 0.40739799999999987 0.042465999999999976 1.0000\n O O17 1.0 0.7934549999999999 0.026236 0.640823 1.0000\n O O18 1.0 0.026236000000000013 0.793455 0.140823 1.0000\n O O19 1.0 0.006544999999999951 0.9334619999999999 0.646268 1.0000\n O O20 1.0 0.933462 0.006544999999999997 0.146268 1.0000\n O O21 1.0 0.10092399999999999 0.240865 0.49314 1.0000\n O O22 1.0 0.24086500000000013 0.10092400000000012 0.9931399999999997 1.0000\n O O23 1.0 0.07422400000000004 0.935523 0.308931 1.0000\n O O24 1.0 0.9355229999999999 0.07422400000000004 0.808931 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Tm2S6O24B\n_chemical_formula_sum \"Rb6 Tm2 S6 O24 B1\"\n_cell_length_a 9.41269635\n_cell_length_b 9.41269635\n_cell_length_c 9.43326427\n_cell_angle_alpha 70.76036173\n_cell_angle_beta 70.76036173\n_cell_angle_gamma 109.51419768\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.3504880000000001 0.314141 0.621008 1.0000\n Rb Rb2 1.0 0.31414099999999995 0.3504879999999999 0.12100799999999996 1.0000\n Rb Rb3 1.0 0.7945749999999999 0.662512 0.02255799999999999 1.0000\n Rb Rb4 1.0 0.6625119999999998 0.7945759999999998 0.522558 1.0000\n Rb Rb5 1.0 0.4446380000000001 0.9522660000000002 0.8545539999999997 1.0000\n Rb Rb6 1.0 0.952265 0.44463799999999987 0.3545539999999998 1.0000\n Tm Tm1 1.0 0.162884 0.842078 0.504046 1.0000\n Tm Tm2 1.0 0.842078 0.162884 0.004046 1.0000\n S S1 1.0 0.453366 0.743699 0.237039 1.0000\n S S2 1.0 0.743699 0.45336599999999994 0.737039 1.0000\n S S3 1.0 0.522415 0.137451 0.355849 1.0000\n S S4 1.0 0.13745100000000013 0.5224150000000002 0.8558489999999996 1.0000\n S S5 1.0 0.9579540000000001 0.072524 0.643765 1.0000\n S S6 1.0 0.07252399999999994 0.957954 0.143765 1.0000\n O O1 1.0 0.9261849999999995 0.593047 0.599175 1.0000\n O O2 1.0 0.5930469999999999 0.926185 0.099175 1.0000\n O O3 1.0 0.5277520000000001 0.6537 0.3224 1.0000\n O O4 1.0 0.6537000000000001 0.5277519999999999 0.8223999999999999 1.0000\n O O5 1.0 0.31516099999999997 0.7507569999999999 0.367858 1.0000\n O O6 1.0 0.7507569999999999 0.31516099999999997 0.8678579999999997 1.0000\n O O7 1.0 0.6570970000000005 0.375815 0.654994 1.0000\n O O8 1.0 0.37581499999999995 0.657097 0.154994 1.0000\n O O9 1.0 0.592615 0.3112949999999999 0.33707 1.0000\n O O10 1.0 0.311295 0.5926149999999999 0.83707 1.0000\n O O11 1.0 0.667412 0.10832099999999997 0.273334 1.0000\n O O12 1.0 0.10832100000000015 0.6674120000000002 0.7733339999999997 1.0000\n O O13 1.0 0.40432900000000005 0.11135900000000011 0.2799209999999998 1.0000\n O O14 1.0 0.11135899999999997 0.404329 0.779921 1.0000\n O O15 1.0 0.40739800000000004 0.9963340000000002 0.5424659999999997 1.0000\n O O16 1.0 0.9963339999999998 0.40739799999999987 0.042465999999999976 1.0000\n O O17 1.0 0.7934549999999999 0.026236 0.640823 1.0000\n O O18 1.0 0.026236000000000013 0.793455 0.140823 1.0000\n O O19 1.0 0.006544999999999951 0.9334619999999999 0.646268 1.0000\n O O20 1.0 0.933462 0.006544999999999997 0.146268 1.0000\n O O21 1.0 0.10092399999999999 0.240865 0.49314 1.0000\n O O22 1.0 0.24086500000000013 0.10092400000000012 0.9931399999999997 1.0000\n O O23 1.0 0.07422400000000004 0.935523 0.308931 1.0000\n O O24 1.0 0.9355229999999999 0.07422400000000004 0.808931 1.0000\n B B1 1.0 0.545407711 0.9345570010000002 0.3416516589999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab83f306-b13c-44f0-a81e-785f78a514fb", "mp_id": "mp-759690", "action_prompt": "Insert a Mt atom in the line between atoms at indices 15 and 12, and the inserted atom must be 3.83 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2H16N4F12\n_chemical_formula_sum \"Mn2 H16 N4 F12\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2H16N4F12Mt\n_chemical_formula_sum \"Mn2 H16 N4 F12 Mt1\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n Mt Mt1 1.0 0.831471604 0.8856043960000002 0.4497569999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2523039b-f05d-4120-aa20-0eef5e603ad1", "mp_id": "mp-561527", "action_prompt": "Insert a Pb atom in the line between atoms at indices 53 and 33, and the inserted atom must be 5.20 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Zr4P10S36\n_chemical_formula_sum \"Rb6 Zr4 P10 S36\"\n_cell_length_a 6.87203973\n_cell_length_b 6.87203973\n_cell_length_c 33.89701359\n_cell_angle_alpha 86.13173872\n_cell_angle_beta 86.13173872\n_cell_angle_gamma 92.9822827\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.72437312 0.5462648300000003 0.86528252 1.0000\n Rb Rb2 1.0 0.54626483 0.72437312 0.36528252 1.0000\n Rb Rb3 1.0 0.08709762000000001 0.32598282 0.25324092 1.0000\n Rb Rb4 1.0 0.32598282 0.08709762000000003 0.75324092 1.0000\n Rb Rb5 1.0 0.20696692000000003 0.018975130000000007 0.56994565 1.0000\n Rb Rb6 1.0 0.01897513 0.20696691999999997 0.06994565 1.0000\n Zr Zr1 1.0 0.87667001 0.46083982 0.46313097 1.0000\n Zr Zr2 1.0 0.46083982 0.87667001 0.9631309699999999 1.0000\n Zr Zr3 1.0 0.62986663 0.48667528 0.65453946 1.0000\n Zr Zr4 1.0 0.48667528 0.62986663 0.15453946 1.0000\n P P1 1.0 0.82119511 0.25800423 0.3781039 1.0000\n P P2 1.0 0.92586201 0.99674776 0.94440031 1.0000\n P P3 1.0 0.7231134800000001 0.44216255000000004 0.55844704 1.0000\n P P4 1.0 0.25800423 0.8211951099999998 0.8781039 1.0000\n P P5 1.0 0.36495316 0.81811617 0.23971510999999998 1.0000\n P P6 1.0 0.17432768999999998 0.5845646599999998 0.6736713 1.0000\n P P7 1.0 0.5845646599999996 0.17432769 0.1736713 1.0000\n P P8 1.0 0.81811617 0.36495316000000005 0.73971511 1.0000\n P P9 1.0 0.44216255 0.7231134799999999 0.05844704 1.0000\n P P10 1.0 0.99674776 0.92586201 0.44440031 1.0000\n S S1 1.0 0.20216298 0.80332502 0.19212588 1.0000\n S S2 1.0 0.61442163 0.56126513 0.72967136 1.0000\n S S3 1.0 0.7903063400000002 0.39656501 0.16832379 1.0000\n S S4 1.0 0.69008346 0.9598321899999998 0.14183623 1.0000\n S S5 1.0 0.6021124199999995 0.66895358 0.5851276 1.0000\n S S6 1.0 0.19477042000000003 0.72201773 0.44983431 1.0000\n S S7 1.0 0.71349707 0.24786437999999994 0.3260679 1.0000\n S S8 1.0 0.8033250200000001 0.20216297999999996 0.69212588 1.0000\n S S9 1.0 0.5612651299999997 0.6144216299999999 0.22967136 1.0000\n S S10 1.0 0.72201773 0.19477042 0.94983431 1.0000\n S S11 1.0 0.15434347000000007 0.08015304000000002 0.9753644299999998 1.0000\n S S12 1.0 0.22158149000000002 0.8122667399999998 0.29172334 1.0000\n S S13 1.0 0.48607033000000005 0.005962110000000035 0.8880847 1.0000\n S S14 1.0 0.95983219 0.6900834600000002 0.64183623 1.0000\n S S15 1.0 0.3299643500000001 0.27695312 0.1555384 1.0000\n S S16 1.0 0.27695311999999994 0.32996435000000013 0.6555384 1.0000\n S S17 1.0 0.39656501 0.79030634 0.66832379 1.0000\n S S18 1.0 0.62260002 0.25594885000000006 0.42521616 1.0000\n S S19 1.0 0.57324737 0.35662665 0.51227968 1.0000\n S S20 1.0 0.09382755 0.5359752000000001 0.73512452 1.0000\n S S21 1.0 0.81226674 0.22158149000000002 0.79172334 1.0000\n S S22 1.0 0.7143742700000002 0.22688425999999998 0.60323811 1.0000\n S S23 1.0 0.08015304 0.15434346999999995 0.47536443 1.0000\n S S24 1.0 0.5103929000000001 0.99957069 0.03451649 1.0000\n S S25 1.0 0.9909387 0.0034837299999999935 0.38272083 1.0000\n S S26 1.0 0.25594885 0.6226000199999999 0.92521616 1.0000\n S S27 1.0 0.7294217199999998 0.79995508 0.4629601 1.0000\n S S28 1.0 0.005962110000000005 0.48607032999999994 0.3880847 1.0000\n S S29 1.0 0.003483730000000078 0.9909387000000001 0.88272083 1.0000\n S S30 1.0 0.5359752 0.09382754999999998 0.23512452 1.0000\n S S31 1.0 0.35662665000000005 0.57324737 0.01227968 1.0000\n S S32 1.0 0.79995508 0.7294217200000002 0.9629600999999999 1.0000\n S S33 1.0 0.22688426 0.71437427 0.10323811 1.0000\n S S34 1.0 0.24786438 0.7134970699999997 0.8260679 1.0000\n S S35 1.0 0.99957069 0.5103929 0.53451649 1.0000\n S S36 1.0 0.66895358 0.60211242 0.0851276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Zr4P10S36Pb\n_chemical_formula_sum \"Rb6 Zr4 P10 S36 Pb1\"\n_cell_length_a 6.87203973\n_cell_length_b 6.87203973\n_cell_length_c 33.89701359\n_cell_angle_alpha 86.13173872\n_cell_angle_beta 86.13173872\n_cell_angle_gamma 92.9822827\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.72437312 0.5462648300000003 0.86528252 1.0000\n Rb Rb2 1.0 0.54626483 0.72437312 0.36528252 1.0000\n Rb Rb3 1.0 0.08709762000000001 0.32598282 0.25324092 1.0000\n Rb Rb4 1.0 0.32598282 0.08709762000000003 0.75324092 1.0000\n Rb Rb5 1.0 0.20696692000000003 0.018975130000000007 0.56994565 1.0000\n Rb Rb6 1.0 0.01897513 0.20696691999999997 0.06994565 1.0000\n Zr Zr1 1.0 0.87667001 0.46083982 0.46313097 1.0000\n Zr Zr2 1.0 0.46083982 0.87667001 0.9631309699999999 1.0000\n Zr Zr3 1.0 0.62986663 0.48667528 0.65453946 1.0000\n Zr Zr4 1.0 0.48667528 0.62986663 0.15453946 1.0000\n P P1 1.0 0.82119511 0.25800423 0.3781039 1.0000\n P P2 1.0 0.92586201 0.99674776 0.94440031 1.0000\n P P3 1.0 0.7231134800000001 0.44216255000000004 0.55844704 1.0000\n P P4 1.0 0.25800423 0.8211951099999998 0.8781039 1.0000\n P P5 1.0 0.36495316 0.81811617 0.23971510999999998 1.0000\n P P6 1.0 0.17432768999999998 0.5845646599999998 0.6736713 1.0000\n P P7 1.0 0.5845646599999996 0.17432769 0.1736713 1.0000\n P P8 1.0 0.81811617 0.36495316000000005 0.73971511 1.0000\n P P9 1.0 0.44216255 0.7231134799999999 0.05844704 1.0000\n P P10 1.0 0.99674776 0.92586201 0.44440031 1.0000\n S S1 1.0 0.20216298 0.80332502 0.19212588 1.0000\n S S2 1.0 0.61442163 0.56126513 0.72967136 1.0000\n S S3 1.0 0.7903063400000002 0.39656501 0.16832379 1.0000\n S S4 1.0 0.69008346 0.9598321899999998 0.14183623 1.0000\n S S5 1.0 0.6021124199999995 0.66895358 0.5851276 1.0000\n S S6 1.0 0.19477042000000003 0.72201773 0.44983431 1.0000\n S S7 1.0 0.71349707 0.24786437999999994 0.3260679 1.0000\n S S8 1.0 0.8033250200000001 0.20216297999999996 0.69212588 1.0000\n S S9 1.0 0.5612651299999997 0.6144216299999999 0.22967136 1.0000\n S S10 1.0 0.72201773 0.19477042 0.94983431 1.0000\n S S11 1.0 0.15434347000000007 0.08015304000000002 0.9753644299999998 1.0000\n S S12 1.0 0.22158149000000002 0.8122667399999998 0.29172334 1.0000\n S S13 1.0 0.48607033000000005 0.005962110000000035 0.8880847 1.0000\n S S14 1.0 0.95983219 0.6900834600000002 0.64183623 1.0000\n S S15 1.0 0.3299643500000001 0.27695312 0.1555384 1.0000\n S S16 1.0 0.27695311999999994 0.32996435000000013 0.6555384 1.0000\n S S17 1.0 0.39656501 0.79030634 0.66832379 1.0000\n S S18 1.0 0.62260002 0.25594885000000006 0.42521616 1.0000\n S S19 1.0 0.57324737 0.35662665 0.51227968 1.0000\n S S20 1.0 0.09382755 0.5359752000000001 0.73512452 1.0000\n S S21 1.0 0.81226674 0.22158149000000002 0.79172334 1.0000\n S S22 1.0 0.7143742700000002 0.22688425999999998 0.60323811 1.0000\n S S23 1.0 0.08015304 0.15434346999999995 0.47536443 1.0000\n S S24 1.0 0.5103929000000001 0.99957069 0.03451649 1.0000\n S S25 1.0 0.9909387 0.0034837299999999935 0.38272083 1.0000\n S S26 1.0 0.25594885 0.6226000199999999 0.92521616 1.0000\n S S27 1.0 0.7294217199999998 0.79995508 0.4629601 1.0000\n S S28 1.0 0.005962110000000005 0.48607032999999994 0.3880847 1.0000\n S S29 1.0 0.003483730000000078 0.9909387000000001 0.88272083 1.0000\n S S30 1.0 0.5359752 0.09382754999999998 0.23512452 1.0000\n S S31 1.0 0.35662665000000005 0.57324737 0.01227968 1.0000\n S S32 1.0 0.79995508 0.7294217200000002 0.9629600999999999 1.0000\n S S33 1.0 0.22688426 0.71437427 0.10323811 1.0000\n S S34 1.0 0.24786438 0.7134970699999997 0.8260679 1.0000\n S S35 1.0 0.99957069 0.5103929 0.53451649 1.0000\n S S36 1.0 0.66895358 0.60211242 0.0851276 1.0000\n Pb Pb1 1.0 0.7298665873699999 0.6976460560300001 0.70134305941 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf1e4556-82dc-4266-9987-816632318e6b", "mp_id": "mp-1247313", "action_prompt": "Insert a Th atom in the line between atoms at indices 31 and 8, and the inserted atom must be 3.94 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Ag4N12\n_chemical_formula_sum \"Zn16 Ag4 N12\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Ag4N12Th\n_chemical_formula_sum \"Zn16 Ag4 N12 Th1\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n Th Th1 1.0 0.4516877880000001 0.6449980249999999 0.689304098 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6dbc8b7-8c79-4ec8-a9c3-096f3d31a61d", "mp_id": "mp-1078810", "action_prompt": "Insert a Ti atom in the line between atoms at indices 9 and 1, and the inserted atom must be 4.63 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Sn2Au4\n_chemical_formula_sum \"Sc4 Sn2 Au4\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Sn2Au4Ti\n_chemical_formula_sum \"Sc4 Sn2 Au4 Ti1\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.7084082270100002 0.6606195751500002 0.08849999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "887f5d02-3bd3-4f08-89ff-d9cf6736afb6", "mp_id": "mp-2452", "action_prompt": "Insert a At atom in the line between atoms at indices 0 and 7, and the inserted atom must be 0.48 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4O10\n_chemical_formula_sum \"P4 O10\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4O10At\n_chemical_formula_sum \"P4 O10 At1\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n At At1 1.0 0.67240891274 0.43045766743999997 0.31620222342 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "785af57a-88df-43d4-872e-3ad65a749d9d", "mp_id": "mp-1217691", "action_prompt": "Insert a Es atom in the line between atoms at indices 0 and 1, and the inserted atom must be 6.73 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb3DyAl8\n_chemical_formula_sum \"Tb3 Dy1 Al8\"\n_cell_length_a 9.61162833\n_cell_length_b 9.61162833\n_cell_length_c 9.61162834\n_cell_angle_alpha 33.54500062\n_cell_angle_beta 33.54500062\n_cell_angle_gamma 33.545002190000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.18756883999999993 0.18756884000000001 0.18756884 1.0000\n Tb Tb2 1.0 0.8124171400000004 0.8124171399999998 0.81241714 1.0000\n Tb Tb3 1.0 0.31243403000000036 0.31243402999999986 0.31243403 1.0000\n Dy Dy1 1.0 0.6875658600000001 0.68756586 0.68756586 1.0000\n Al Al1 1.0 2.5350000000000016e-05 2.5349999999999993e-05 2.535e-05 1.0000\n Al Al2 1.0 0.4999829300000001 0.4999829299999999 0.49998293 1.0000\n Al Al3 1.0 0.7498888799999999 0.24993072999999996 0.24993073 1.0000\n Al Al4 1.0 0.25018371999999994 0.7500354000000001 0.7500354 1.0000\n Al Al5 1.0 0.24993073000000002 0.7498888800000001 0.24993073 1.0000\n Al Al6 1.0 0.7500354000000001 0.25018372 0.7500354 1.0000\n Al Al7 1.0 0.2499307300000001 0.24993073000000002 0.7498888799999999 1.0000\n Al Al8 1.0 0.7500354000000002 0.7500354 0.25018372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb3DyAl8Es\n_chemical_formula_sum \"Tb3 Dy1 Al8 Es1\"\n_cell_length_a 9.61162833\n_cell_length_b 9.61162833\n_cell_length_c 9.61162834\n_cell_angle_alpha 33.54500062\n_cell_angle_beta 33.54500062\n_cell_angle_gamma 33.545002190000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.18756883999999993 0.18756884000000001 0.18756884 1.0000\n Tb Tb2 1.0 0.8124171400000004 0.8124171399999998 0.81241714 1.0000\n Tb Tb3 1.0 0.31243403000000036 0.31243402999999986 0.31243403 1.0000\n Dy Dy1 1.0 0.6875658600000001 0.68756586 0.68756586 1.0000\n Al Al1 1.0 2.5350000000000016e-05 2.5349999999999993e-05 2.535e-05 1.0000\n Al Al2 1.0 0.4999829300000001 0.4999829299999999 0.49998293 1.0000\n Al Al3 1.0 0.7498888799999999 0.24993072999999996 0.24993073 1.0000\n Al Al4 1.0 0.25018371999999994 0.7500354000000001 0.7500354 1.0000\n Al Al5 1.0 0.24993073000000002 0.7498888800000001 0.24993073 1.0000\n Al Al6 1.0 0.7500354000000001 0.25018372 0.7500354 1.0000\n Al Al7 1.0 0.2499307300000001 0.24993073000000002 0.7498888799999999 1.0000\n Al Al8 1.0 0.7500354000000002 0.7500354 0.25018372 1.0000\n Es Es1 1.0 0.4350087668000001 0.43500876679999995 0.4350087668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9b48a473-6fca-4091-b74d-53867deaa9c9", "mp_id": "mp-770592", "action_prompt": "Insert a W atom in the line between atoms at indices 11 and 28, and the inserted atom must be 4.19 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8P4O20\n_chemical_formula_sum \"Mn8 P4 O20\"\n_cell_length_a 7.30761921\n_cell_length_b 7.3076192099999995\n_cell_length_c 9.74046943\n_cell_angle_alpha 62.55562623\n_cell_angle_beta 62.55562623\n_cell_angle_gamma 52.93347707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7458426499999999 0.52535589 0.16544573 1.0000\n Mn Mn2 1.0 0.21718524000000003 0.69770337 0.48341364 1.0000\n Mn Mn3 1.0 0.30229663000000007 0.78281476 0.01658636 1.0000\n Mn Mn4 1.0 0.52535589 0.74584265 0.66544573 1.0000\n Mn Mn5 1.0 0.4746441099999999 0.25415734999999995 0.33455427000000015 1.0000\n Mn Mn6 1.0 0.6977033700000002 0.21718523999999995 0.9834136400000001 1.0000\n Mn Mn7 1.0 0.78281476 0.30229663 0.51658636 1.0000\n Mn Mn8 1.0 0.2541573500000001 0.4746441099999999 0.83455427 1.0000\n P P1 1.0 0.7318753900000003 0.90807526 0.80927019 1.0000\n P P2 1.0 0.0919247399999999 0.26812460999999993 0.6907298100000003 1.0000\n P P3 1.0 0.9080752600000005 0.7318753899999999 0.30927019 1.0000\n P P4 1.0 0.26812461000000015 0.09192474 0.19072981 1.0000\n O O1 1.0 0.8952879300000001 0.9421172899999999 0.64253362 1.0000\n O O2 1.0 0.12568144999999997 0.29287921 0.06819273 1.0000\n O O3 1.0 0.41198955 0.85791573 0.14249015 1.0000\n O O4 1.0 0.14900935999999998 0.43677318999999964 0.6953964800000003 1.0000\n O O5 1.0 0.5632268100000002 0.8509906399999999 0.80460352 1.0000\n O O6 1.0 0.5833785300000003 0.3864416799999999 0.38663724 1.0000\n O O7 1.0 0.6135583200000001 0.41662146999999994 0.11336276000000002 1.0000\n O O8 1.0 0.05788271000000006 0.10471206999999999 0.85746638 1.0000\n O O9 1.0 0.29287921 0.12568145000000003 0.56819273 1.0000\n O O10 1.0 0.1420842700000002 0.5880104499999997 0.35750985 1.0000\n O O11 1.0 0.8579157300000001 0.41198955 0.64249015 1.0000\n O O12 1.0 0.70712079 0.8743185499999998 0.43180727000000013 1.0000\n O O13 1.0 0.94211729 0.8952879299999997 0.14253362 1.0000\n O O14 1.0 0.38644167999999995 0.5833785299999997 0.8866372400000003 1.0000\n O O15 1.0 0.41662146999999994 0.61355832 0.61336276 1.0000\n O O16 1.0 0.43677319 0.14900935999999995 0.19539648 1.0000\n O O17 1.0 0.85099064 0.5632268099999999 0.30460352 1.0000\n O O18 1.0 0.58801045 0.1420842699999999 0.8575098500000004 1.0000\n O O19 1.0 0.8743185500000001 0.70712079 0.93180727 1.0000\n O O20 1.0 0.10471207 0.05788270999999998 0.35746638 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8P4O20W\n_chemical_formula_sum \"Mn8 P4 O20 W1\"\n_cell_length_a 7.30761921\n_cell_length_b 7.3076192099999995\n_cell_length_c 9.74046943\n_cell_angle_alpha 62.55562623\n_cell_angle_beta 62.55562623\n_cell_angle_gamma 52.93347707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7458426499999999 0.52535589 0.16544573 1.0000\n Mn Mn2 1.0 0.21718524000000003 0.69770337 0.48341364 1.0000\n Mn Mn3 1.0 0.30229663000000007 0.78281476 0.01658636 1.0000\n Mn Mn4 1.0 0.52535589 0.74584265 0.66544573 1.0000\n Mn Mn5 1.0 0.4746441099999999 0.25415734999999995 0.33455427000000015 1.0000\n Mn Mn6 1.0 0.6977033700000002 0.21718523999999995 0.9834136400000001 1.0000\n Mn Mn7 1.0 0.78281476 0.30229663 0.51658636 1.0000\n Mn Mn8 1.0 0.2541573500000001 0.4746441099999999 0.83455427 1.0000\n P P1 1.0 0.7318753900000003 0.90807526 0.80927019 1.0000\n P P2 1.0 0.0919247399999999 0.26812460999999993 0.6907298100000003 1.0000\n P P3 1.0 0.9080752600000005 0.7318753899999999 0.30927019 1.0000\n P P4 1.0 0.26812461000000015 0.09192474 0.19072981 1.0000\n O O1 1.0 0.8952879300000001 0.9421172899999999 0.64253362 1.0000\n O O2 1.0 0.12568144999999997 0.29287921 0.06819273 1.0000\n O O3 1.0 0.41198955 0.85791573 0.14249015 1.0000\n O O4 1.0 0.14900935999999998 0.43677318999999964 0.6953964800000003 1.0000\n O O5 1.0 0.5632268100000002 0.8509906399999999 0.80460352 1.0000\n O O6 1.0 0.5833785300000003 0.3864416799999999 0.38663724 1.0000\n O O7 1.0 0.6135583200000001 0.41662146999999994 0.11336276000000002 1.0000\n O O8 1.0 0.05788271000000006 0.10471206999999999 0.85746638 1.0000\n O O9 1.0 0.29287921 0.12568145000000003 0.56819273 1.0000\n O O10 1.0 0.1420842700000002 0.5880104499999997 0.35750985 1.0000\n O O11 1.0 0.8579157300000001 0.41198955 0.64249015 1.0000\n O O12 1.0 0.70712079 0.8743185499999998 0.43180727000000013 1.0000\n O O13 1.0 0.94211729 0.8952879299999997 0.14253362 1.0000\n O O14 1.0 0.38644167999999995 0.5833785299999997 0.8866372400000003 1.0000\n O O15 1.0 0.41662146999999994 0.61355832 0.61336276 1.0000\n O O16 1.0 0.43677319 0.14900935999999995 0.19539648 1.0000\n O O17 1.0 0.85099064 0.5632268099999999 0.30460352 1.0000\n O O18 1.0 0.58801045 0.1420842699999999 0.8575098500000004 1.0000\n O O19 1.0 0.8743185500000001 0.70712079 0.93180727 1.0000\n O O20 1.0 0.10471207 0.05788270999999998 0.35746638 1.0000\n W W1 1.0 0.59219812268 0.35396869091999994 0.25404359276000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0062493-a356-4976-aefd-217fd4c1d64d", "mp_id": "mp-1191832", "action_prompt": "Insert a Tm atom in the line between atoms at indices 0 and 18, and the inserted atom must be 1.51 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Mo8O12\n_chemical_formula_sum \"Na2 Mo8 O12\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Mo8O12Tm\n_chemical_formula_sum \"Na2 Mo8 O12 Tm1\"\n_cell_length_a 10.016629\n_cell_length_b 10.016629\n_cell_length_c 3.26276\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.616257 0.8837429999999998 0.49999999999999983 1.0000\n Mo Mo2 1.0 0.383743 0.116257 0.49999999999999983 1.0000\n Mo Mo3 1.0 0.116257 0.616257 0.49999999999999983 1.0000\n Mo Mo4 1.0 0.8837429999999998 0.383743 0.49999999999999983 1.0000\n Mo Mo5 1.0 0.8465949999999999 0.653405 0.0 1.0000\n Mo Mo6 1.0 0.153405 0.346595 0.0 1.0000\n Mo Mo7 1.0 0.346595 0.8465949999999999 0.0 1.0000\n Mo Mo8 1.0 0.653405 0.153405 0.0 1.0000\n O O1 1.0 0.703643 0.796357 0.0 1.0000\n O O2 1.0 0.296357 0.20364300000000002 0.0 1.0000\n O O3 1.0 0.20364300000000002 0.703643 0.0 1.0000\n O O4 1.0 0.796357 0.296357 0.0 1.0000\n O O5 1.0 0.752352 0.549373 0.49999999999999983 1.0000\n O O6 1.0 0.247648 0.45062699999999994 0.49999999999999983 1.0000\n O O7 1.0 0.252352 0.9506270000000001 0.49999999999999983 1.0000\n O O8 1.0 0.747648 0.049373 0.49999999999999983 1.0000\n O O9 1.0 0.45062699999999994 0.752352 0.49999999999999983 1.0000\n O O10 1.0 0.549373 0.247648 0.49999999999999983 1.0000\n O O11 1.0 0.049373 0.252352 0.49999999999999983 1.0000\n O O12 1.0 0.9506270000000001 0.747648 0.49999999999999983 1.0000\n Tm Tm1 1.0 0.475560365 0.62491424 0.24749999999999991 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab0ad67e-9aa6-4ac7-a05f-04f137aceca0", "mp_id": "mp-759690", "action_prompt": "Insert a Te atom in the line between atoms at indices 18 and 13, and the inserted atom must be 0.99 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2H16N4F12\n_chemical_formula_sum \"Mn2 H16 N4 F12\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2H16N4F12Te\n_chemical_formula_sum \"Mn2 H16 N4 F12 Te1\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n Te Te1 1.0 0.373039536 0.5800799060000001 0.7989150679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05b393dc-2403-4bad-bda1-03fe2001ed62", "mp_id": "mp-1114234", "action_prompt": "Insert a Cf atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.64 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2LiRhF6\n_chemical_formula_sum \"Na2 Li1 Rh1 F6\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2LiRhF6Cf\n_chemical_formula_sum \"Na2 Li1 Rh1 F6 Cf1\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n Cf Cf1 1.0 0.6315000000000005 0.6315 0.6315000000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c380165b-137c-406c-895b-f93402bf0c44", "mp_id": "mp-1522855", "action_prompt": "Insert a Eu atom in the line between atoms at indices 6 and 12, and the inserted atom must be 4.07 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural KEuZr4O12\n_chemical_formula_sum \"K1 Eu1 Zr4 O12\"\n_cell_length_a 5.80215694\n_cell_length_b 5.80215694\n_cell_length_c 8.46359513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.6025642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9759505599999999 0.02404944 0.0 1.0000\n Eu Eu1 1.0 0.52043858 0.47956142 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.48968153999999997 0.9891255100000003 0.23660509 1.0000\n Zr Zr2 1.0 0.48968153999999997 0.9891255100000003 0.76339491 1.0000\n Zr Zr3 1.0 0.010874490000000002 0.51031846 0.76339491 1.0000\n Zr Zr4 1.0 0.010874490000000002 0.51031846 0.23660509 1.0000\n O O1 1.0 0.2085497 0.20928413 0.25957258 1.0000\n O O2 1.0 0.79071587 0.7914503 0.25957258 1.0000\n O O3 1.0 0.79071587 0.7914503 0.7404274200000003 1.0000\n O O4 1.0 0.2085497 0.20928413 0.7404274200000003 1.0000\n O O5 1.0 0.31082886 0.68917114 0.31229172 1.0000\n O O6 1.0 0.7003101499999999 0.29968985 0.2199112 1.0000\n O O7 1.0 0.7003101499999999 0.29968985 0.7800888 1.0000\n O O8 1.0 0.31082886 0.68917114 0.68770828 1.0000\n O O9 1.0 0.45891756999999994 0.9470732900000001 0.0 1.0000\n O O10 1.0 0.53217341 0.07792806 0.4999999999999999 1.0000\n O O11 1.0 0.05292671 0.54108243 0.0 1.0000\n O O12 1.0 0.9220719399999999 0.46782659000000004 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KEuZr4O12Eu\n_chemical_formula_sum \"K1 Eu2 Zr4 O12\"\n_cell_length_a 5.80215694\n_cell_length_b 5.80215694\n_cell_length_c 8.46359513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.6025642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9759505599999999 0.02404944 0.0 1.0000\n Eu Eu1 1.0 0.52043858 0.47956142 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.48968153999999997 0.9891255100000003 0.23660509 1.0000\n Zr Zr2 1.0 0.48968153999999997 0.9891255100000003 0.76339491 1.0000\n Zr Zr3 1.0 0.010874490000000002 0.51031846 0.76339491 1.0000\n Zr Zr4 1.0 0.010874490000000002 0.51031846 0.23660509 1.0000\n O O1 1.0 0.2085497 0.20928413 0.25957258 1.0000\n O O2 1.0 0.79071587 0.7914503 0.25957258 1.0000\n O O3 1.0 0.79071587 0.7914503 0.7404274200000003 1.0000\n O O4 1.0 0.2085497 0.20928413 0.7404274200000003 1.0000\n O O5 1.0 0.31082886 0.68917114 0.31229172 1.0000\n O O6 1.0 0.7003101499999999 0.29968985 0.2199112 1.0000\n O O7 1.0 0.7003101499999999 0.29968985 0.7800888 1.0000\n O O8 1.0 0.31082886 0.68917114 0.68770828 1.0000\n O O9 1.0 0.45891756999999994 0.9470732900000001 0.0 1.0000\n O O10 1.0 0.53217341 0.07792806 0.4999999999999999 1.0000\n O O11 1.0 0.05292671 0.54108243 0.0 1.0000\n O O12 1.0 0.9220719399999999 0.46782659000000004 0.4999999999999999 1.0000\n Eu Eu2 1.0 0.5881887673999999 0.27907734584000005 0.6614111018400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7987be94-485b-4c98-bda1-1620101f3316", "mp_id": "mp-756505", "action_prompt": "Insert a Th atom in the line between atoms at indices 13 and 10, and the inserted atom must be 1.80 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Sc2O6\n_chemical_formula_sum \"Cs6 Sc2 O6\"\n_cell_length_a 7.32418222\n_cell_length_b 7.32418222\n_cell_length_c 7.44391154\n_cell_angle_alpha 83.170733\n_cell_angle_beta 83.170733\n_cell_angle_gamma 115.61349048\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6383740699999996 0.6383740699999998 0.65262309 1.0000\n Cs Cs2 1.0 0.79357651 0.20642348999999993 0.4999999999999998 1.0000\n Cs Cs3 1.0 0.20642348999999982 0.7935765099999996 0.4999999999999998 1.0000\n Cs Cs4 1.0 0.73545538 0.26454462 0.0 1.0000\n Cs Cs5 1.0 0.26454461999999995 0.7354553799999999 0.0 1.0000\n Cs Cs6 1.0 0.36162593 0.36162592999999993 0.34737690999999987 1.0000\n Sc Sc1 1.0 0.8374482099999997 0.83744821 0.1498096399999999 1.0000\n Sc Sc2 1.0 0.16255178999999992 0.16255179 0.85019036 1.0000\n O O1 1.0 0.89818064 0.8981806400000001 0.8669402699999996 1.0000\n O O2 1.0 0.5869784299999999 0.8473709499999996 0.26661300999999993 1.0000\n O O3 1.0 0.84737095 0.58697843 0.26661300999999993 1.0000\n O O4 1.0 0.15262904999999996 0.41302156999999995 0.7333869899999996 1.0000\n O O5 1.0 0.41302157 0.15262905000000004 0.7333869899999996 1.0000\n O O6 1.0 0.10181935999999996 0.10181936 0.13305973 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Sc2O6Th\n_chemical_formula_sum \"Cs6 Sc2 O6 Th1\"\n_cell_length_a 7.32418222\n_cell_length_b 7.32418222\n_cell_length_c 7.44391154\n_cell_angle_alpha 83.170733\n_cell_angle_beta 83.170733\n_cell_angle_gamma 115.61349048\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6383740699999996 0.6383740699999998 0.65262309 1.0000\n Cs Cs2 1.0 0.79357651 0.20642348999999993 0.4999999999999998 1.0000\n Cs Cs3 1.0 0.20642348999999982 0.7935765099999996 0.4999999999999998 1.0000\n Cs Cs4 1.0 0.73545538 0.26454462 0.0 1.0000\n Cs Cs5 1.0 0.26454461999999995 0.7354553799999999 0.0 1.0000\n Cs Cs6 1.0 0.36162593 0.36162592999999993 0.34737690999999987 1.0000\n Sc Sc1 1.0 0.8374482099999997 0.83744821 0.1498096399999999 1.0000\n Sc Sc2 1.0 0.16255178999999992 0.16255179 0.85019036 1.0000\n O O1 1.0 0.89818064 0.8981806400000001 0.8669402699999996 1.0000\n O O2 1.0 0.5869784299999999 0.8473709499999996 0.26661300999999993 1.0000\n O O3 1.0 0.84737095 0.58697843 0.26661300999999993 1.0000\n O O4 1.0 0.15262904999999996 0.41302156999999995 0.7333869899999996 1.0000\n O O5 1.0 0.41302157 0.15262905000000004 0.7333869899999996 1.0000\n O O6 1.0 0.10181935999999996 0.10181936 0.13305973 1.0000\n Th Th1 1.0 0.3515791426499999 0.26434764845 0.17780007879999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6fa5c0f9-5703-4f5d-9360-589bbbfb9ae7", "mp_id": "mp-1189074", "action_prompt": "Insert a Os atom in the line between atoms at indices 2 and 15, and the inserted atom must be 2.72 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Al2O2F10\n_chemical_formula_sum \"Rb4 Al2 O2 F10\"\n_cell_length_a 6.39481619\n_cell_length_b 6.394816189999999\n_cell_length_c 7.635639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.4904225\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5013669999999999 0.9555179999999999 0.25 1.0000\n Rb Rb2 1.0 0.044481999999999994 0.498633 0.75 1.0000\n Rb Rb3 1.0 0.498633 0.044482 0.75 1.0000\n Rb Rb4 1.0 0.9555179999999998 0.501367 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.42966399999999993 0.429664 0.25 1.0000\n O O2 1.0 0.570336 0.570336 0.75 1.0000\n F F1 1.0 0.184333 0.815667 0.49999999999999994 1.0000\n F F2 1.0 0.184333 0.815667 0.0 1.0000\n F F3 1.0 0.8156669999999997 0.18433300000000002 0.49999999999999994 1.0000\n F F4 1.0 0.8156669999999997 0.18433300000000002 0.0 1.0000\n F F5 1.0 0.219147 0.219147 0.491673 1.0000\n F F6 1.0 0.7808529999999998 0.780853 0.508327 1.0000\n F F7 1.0 0.219147 0.219147 0.008327 1.0000\n F F8 1.0 0.7808529999999998 0.780853 0.9916730000000004 1.0000\n F F9 1.0 0.9892139999999999 0.989214 0.25 1.0000\n F F10 1.0 0.010785999999999999 0.010786 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Al2O2F10Os\n_chemical_formula_sum \"Rb4 Al2 O2 F10 Os1\"\n_cell_length_a 6.39481619\n_cell_length_b 6.394816189999999\n_cell_length_c 7.635639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.4904225\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5013669999999999 0.9555179999999999 0.25 1.0000\n Rb Rb2 1.0 0.044481999999999994 0.498633 0.75 1.0000\n Rb Rb3 1.0 0.498633 0.044482 0.75 1.0000\n Rb Rb4 1.0 0.9555179999999998 0.501367 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.42966399999999993 0.429664 0.25 1.0000\n O O2 1.0 0.570336 0.570336 0.75 1.0000\n F F1 1.0 0.184333 0.815667 0.49999999999999994 1.0000\n F F2 1.0 0.184333 0.815667 0.0 1.0000\n F F3 1.0 0.8156669999999997 0.18433300000000002 0.49999999999999994 1.0000\n F F4 1.0 0.8156669999999997 0.18433300000000002 0.0 1.0000\n F F5 1.0 0.219147 0.219147 0.491673 1.0000\n F F6 1.0 0.7808529999999998 0.780853 0.508327 1.0000\n F F7 1.0 0.219147 0.219147 0.008327 1.0000\n F F8 1.0 0.7808529999999998 0.780853 0.9916730000000004 1.0000\n F F9 1.0 0.9892139999999999 0.989214 0.25 1.0000\n F F10 1.0 0.010785999999999999 0.010786 0.75 1.0000\n Os Os1 1.0 0.6490562599999999 0.4369677430000001 0.8788117090000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a62683a-8e7b-4228-bcd0-8fb97df399c0", "mp_id": "mp-1103522", "action_prompt": "Insert a Cu atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.83 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga10W4\n_chemical_formula_sum \"Ga10 W4\"\n_cell_length_a 9.179984\n_cell_length_b 9.179984\n_cell_length_c 2.734625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga3 1.0 0.559717 0.700941 0.0 1.0000\n Ga Ga4 1.0 0.440283 0.299059 0.0 1.0000\n Ga Ga5 1.0 0.059717000000000006 0.7990590000000001 0.0 1.0000\n Ga Ga6 1.0 0.9402830000000001 0.2009410000000001 0.0 1.0000\n Ga Ga7 1.0 0.299059 0.559717 0.0 1.0000\n Ga Ga8 1.0 0.700941 0.440283 0.0 1.0000\n Ga Ga9 1.0 0.2009410000000001 0.059717000000000006 0.0 1.0000\n Ga Ga10 1.0 0.7990590000000001 0.9402830000000001 0.0 1.0000\n W W1 1.0 0.679329 0.179329 0.49999999999999994 1.0000\n W W2 1.0 0.320671 0.820671 0.49999999999999994 1.0000\n W W3 1.0 0.179329 0.320671 0.49999999999999994 1.0000\n W W4 1.0 0.820671 0.679329 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga10W4Cu\n_chemical_formula_sum \"Ga10 W4 Cu1\"\n_cell_length_a 9.179984\n_cell_length_b 9.179984\n_cell_length_c 2.734625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga3 1.0 0.559717 0.700941 0.0 1.0000\n Ga Ga4 1.0 0.440283 0.299059 0.0 1.0000\n Ga Ga5 1.0 0.059717000000000006 0.7990590000000001 0.0 1.0000\n Ga Ga6 1.0 0.9402830000000001 0.2009410000000001 0.0 1.0000\n Ga Ga7 1.0 0.299059 0.559717 0.0 1.0000\n Ga Ga8 1.0 0.700941 0.440283 0.0 1.0000\n Ga Ga9 1.0 0.2009410000000001 0.059717000000000006 0.0 1.0000\n Ga Ga10 1.0 0.7990590000000001 0.9402830000000001 0.0 1.0000\n W W1 1.0 0.679329 0.179329 0.49999999999999994 1.0000\n W W2 1.0 0.320671 0.820671 0.49999999999999994 1.0000\n W W3 1.0 0.179329 0.320671 0.49999999999999994 1.0000\n W W4 1.0 0.820671 0.679329 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.34538047200000005 0.474221176 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86e056de-2d9b-4f9d-958b-e78e8e1009eb", "mp_id": "mp-558805", "action_prompt": "Insert a Er atom in the line between atoms at indices 41 and 34, and the inserted atom must be 0.93 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Nd4B8O24\n_chemical_formula_sum \"Na12 Nd4 B8 O24\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Nd4B8O24Er\n_chemical_formula_sum \"Na12 Nd4 B8 O24 Er1\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n Er Er1 1.0 0.13999299599999998 0.821127712 0.8154129529999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "897958ed-dbf0-4434-8acd-35efb46e302d", "mp_id": "mp-1225453", "action_prompt": "Insert a Th atom in the line between atoms at indices 52 and 18, and the inserted atom must be 4.00 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er14Ag51\n_chemical_formula_sum \"Er14 Ag51\"\n_cell_length_a 12.7247744\n_cell_length_b 12.7247744\n_cell_length_c 9.34994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000205999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.467331 0.32955 0.49999999999999994 1.0000\n Er Er2 1.0 0.86222 0.532669 0.49999999999999994 1.0000\n Er Er3 1.0 0.6704499999999999 0.13777999999999999 0.49999999999999994 1.0000\n Er Er4 1.0 0.5327249999999999 0.6716519999999999 0.49999999999999994 1.0000\n Er Er5 1.0 0.138927 0.467275 0.49999999999999994 1.0000\n Er Er6 1.0 0.32834799999999986 0.8610729999999998 0.49999999999999994 1.0000\n Er Er7 1.0 0.11287900000000008 0.727023 0.0 1.0000\n Er Er8 1.0 0.6141429999999999 0.8871209999999999 0.0 1.0000\n Er Er9 1.0 0.272977 0.385857 0.0 1.0000\n Er Er10 1.0 0.883075 0.283426 0.0 1.0000\n Er Er11 1.0 0.400351 0.116925 0.0 1.0000\n Er Er12 1.0 0.7165739999999999 0.5996489999999999 0.0 1.0000\n Er Er13 1.0 0.0 0.0 0.691621 1.0000\n Er Er14 1.0 0.0 0.0 0.30837900000000007 1.0000\n Ag Ag1 1.0 0.492761 0.37785599999999997 0.848223 1.0000\n Ag Ag2 1.0 0.885095 0.507239 0.848223 1.0000\n Ag Ag3 1.0 0.622144 0.114905 0.848223 1.0000\n Ag Ag4 1.0 0.505134 0.6207359999999998 0.8487390000000002 1.0000\n Ag Ag5 1.0 0.115602 0.494866 0.8487390000000002 1.0000\n Ag Ag6 1.0 0.3792639999999999 0.8843979999999998 0.8487390000000002 1.0000\n Ag Ag7 1.0 0.505134 0.6207359999999998 0.15126100000000006 1.0000\n Ag Ag8 1.0 0.115602 0.494866 0.15126100000000006 1.0000\n Ag Ag9 1.0 0.3792639999999999 0.8843979999999998 0.15126100000000006 1.0000\n Ag Ag10 1.0 0.492761 0.37785599999999997 0.151777 1.0000\n Ag Ag11 1.0 0.885095 0.507239 0.151777 1.0000\n Ag Ag12 1.0 0.622144 0.114905 0.151777 1.0000\n Ag Ag13 1.0 0.05937099999999998 0.8217019999999999 0.49999999999999994 1.0000\n Ag Ag14 1.0 0.7623310000000001 0.9406289999999999 0.49999999999999994 1.0000\n Ag Ag15 1.0 0.17829799999999998 0.23766899999999994 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.939806 0.178324 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.238518 0.060194 0.49999999999999994 1.0000\n Ag Ag18 1.0 0.821676 0.7614819999999999 0.49999999999999994 1.0000\n Ag Ag19 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ag Ag20 1.0 0.3333329999999999 0.6666669999999999 0.0 1.0000\n Ag Ag21 1.0 0.10506899999999998 0.665687 0.667128 1.0000\n Ag Ag22 1.0 0.560618 0.8949309999999998 0.667128 1.0000\n Ag Ag23 1.0 0.334313 0.4393819999999999 0.667128 1.0000\n Ag Ag24 1.0 0.894403 0.33495099999999994 0.6666240000000002 1.0000\n Ag Ag25 1.0 0.440548 0.10559699999999997 0.6666240000000002 1.0000\n Ag Ag26 1.0 0.6650490000000001 0.559452 0.6666240000000002 1.0000\n Ag Ag27 1.0 0.894403 0.33495099999999994 0.33337600000000006 1.0000\n Ag Ag28 1.0 0.440548 0.10559699999999997 0.33337600000000006 1.0000\n Ag Ag29 1.0 0.6650490000000001 0.559452 0.33337600000000006 1.0000\n Ag Ag30 1.0 0.10506899999999998 0.665687 0.3328720000000001 1.0000\n Ag Ag31 1.0 0.560618 0.8949309999999998 0.3328720000000001 1.0000\n Ag Ag32 1.0 0.334313 0.4393819999999999 0.3328720000000001 1.0000\n Ag Ag33 1.0 0.19139999999999982 0.9229029999999999 0.7617500000000001 1.0000\n Ag Ag34 1.0 0.731503 0.8086 0.7617500000000001 1.0000\n Ag Ag35 1.0 0.077097 0.268497 0.7617500000000001 1.0000\n Ag Ag36 1.0 0.810502 0.074023 0.7682520000000003 1.0000\n Ag Ag37 1.0 0.263521 0.189498 0.7682520000000003 1.0000\n Ag Ag38 1.0 0.9259769999999999 0.736479 0.7682520000000003 1.0000\n Ag Ag39 1.0 0.810502 0.074023 0.23174800000000004 1.0000\n Ag Ag40 1.0 0.263521 0.189498 0.23174800000000004 1.0000\n Ag Ag41 1.0 0.9259769999999999 0.736479 0.23174800000000004 1.0000\n Ag Ag42 1.0 0.19139999999999982 0.9229029999999999 0.23825000000000002 1.0000\n Ag Ag43 1.0 0.731503 0.8086 0.23825000000000002 1.0000\n Ag Ag44 1.0 0.077097 0.268497 0.23825000000000002 1.0000\n Ag Ag45 1.0 0.666667 0.33333299999999993 0.694591 1.0000\n Ag Ag46 1.0 0.3333329999999999 0.6666669999999999 0.6947900000000001 1.0000\n Ag Ag47 1.0 0.3333329999999999 0.6666669999999999 0.3052100000000001 1.0000\n Ag Ag48 1.0 0.666667 0.33333299999999993 0.305409 1.0000\n Ag Ag49 1.0 0.13545 0.020335999999999996 0.0 1.0000\n Ag Ag50 1.0 0.884886 0.86455 0.0 1.0000\n Ag Ag51 1.0 0.979664 0.115114 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er14Ag51Th\n_chemical_formula_sum \"Er14 Ag51 Th1\"\n_cell_length_a 12.7247744\n_cell_length_b 12.7247744\n_cell_length_c 9.34994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000205999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.467331 0.32955 0.49999999999999994 1.0000\n Er Er2 1.0 0.86222 0.532669 0.49999999999999994 1.0000\n Er Er3 1.0 0.6704499999999999 0.13777999999999999 0.49999999999999994 1.0000\n Er Er4 1.0 0.5327249999999999 0.6716519999999999 0.49999999999999994 1.0000\n Er Er5 1.0 0.138927 0.467275 0.49999999999999994 1.0000\n Er Er6 1.0 0.32834799999999986 0.8610729999999998 0.49999999999999994 1.0000\n Er Er7 1.0 0.11287900000000008 0.727023 0.0 1.0000\n Er Er8 1.0 0.6141429999999999 0.8871209999999999 0.0 1.0000\n Er Er9 1.0 0.272977 0.385857 0.0 1.0000\n Er Er10 1.0 0.883075 0.283426 0.0 1.0000\n Er Er11 1.0 0.400351 0.116925 0.0 1.0000\n Er Er12 1.0 0.7165739999999999 0.5996489999999999 0.0 1.0000\n Er Er13 1.0 0.0 0.0 0.691621 1.0000\n Er Er14 1.0 0.0 0.0 0.30837900000000007 1.0000\n Ag Ag1 1.0 0.492761 0.37785599999999997 0.848223 1.0000\n Ag Ag2 1.0 0.885095 0.507239 0.848223 1.0000\n Ag Ag3 1.0 0.622144 0.114905 0.848223 1.0000\n Ag Ag4 1.0 0.505134 0.6207359999999998 0.8487390000000002 1.0000\n Ag Ag5 1.0 0.115602 0.494866 0.8487390000000002 1.0000\n Ag Ag6 1.0 0.3792639999999999 0.8843979999999998 0.8487390000000002 1.0000\n Ag Ag7 1.0 0.505134 0.6207359999999998 0.15126100000000006 1.0000\n Ag Ag8 1.0 0.115602 0.494866 0.15126100000000006 1.0000\n Ag Ag9 1.0 0.3792639999999999 0.8843979999999998 0.15126100000000006 1.0000\n Ag Ag10 1.0 0.492761 0.37785599999999997 0.151777 1.0000\n Ag Ag11 1.0 0.885095 0.507239 0.151777 1.0000\n Ag Ag12 1.0 0.622144 0.114905 0.151777 1.0000\n Ag Ag13 1.0 0.05937099999999998 0.8217019999999999 0.49999999999999994 1.0000\n Ag Ag14 1.0 0.7623310000000001 0.9406289999999999 0.49999999999999994 1.0000\n Ag Ag15 1.0 0.17829799999999998 0.23766899999999994 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.939806 0.178324 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.238518 0.060194 0.49999999999999994 1.0000\n Ag Ag18 1.0 0.821676 0.7614819999999999 0.49999999999999994 1.0000\n Ag Ag19 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ag Ag20 1.0 0.3333329999999999 0.6666669999999999 0.0 1.0000\n Ag Ag21 1.0 0.10506899999999998 0.665687 0.667128 1.0000\n Ag Ag22 1.0 0.560618 0.8949309999999998 0.667128 1.0000\n Ag Ag23 1.0 0.334313 0.4393819999999999 0.667128 1.0000\n Ag Ag24 1.0 0.894403 0.33495099999999994 0.6666240000000002 1.0000\n Ag Ag25 1.0 0.440548 0.10559699999999997 0.6666240000000002 1.0000\n Ag Ag26 1.0 0.6650490000000001 0.559452 0.6666240000000002 1.0000\n Ag Ag27 1.0 0.894403 0.33495099999999994 0.33337600000000006 1.0000\n Ag Ag28 1.0 0.440548 0.10559699999999997 0.33337600000000006 1.0000\n Ag Ag29 1.0 0.6650490000000001 0.559452 0.33337600000000006 1.0000\n Ag Ag30 1.0 0.10506899999999998 0.665687 0.3328720000000001 1.0000\n Ag Ag31 1.0 0.560618 0.8949309999999998 0.3328720000000001 1.0000\n Ag Ag32 1.0 0.334313 0.4393819999999999 0.3328720000000001 1.0000\n Ag Ag33 1.0 0.19139999999999982 0.9229029999999999 0.7617500000000001 1.0000\n Ag Ag34 1.0 0.731503 0.8086 0.7617500000000001 1.0000\n Ag Ag35 1.0 0.077097 0.268497 0.7617500000000001 1.0000\n Ag Ag36 1.0 0.810502 0.074023 0.7682520000000003 1.0000\n Ag Ag37 1.0 0.263521 0.189498 0.7682520000000003 1.0000\n Ag Ag38 1.0 0.9259769999999999 0.736479 0.7682520000000003 1.0000\n Ag Ag39 1.0 0.810502 0.074023 0.23174800000000004 1.0000\n Ag Ag40 1.0 0.263521 0.189498 0.23174800000000004 1.0000\n Ag Ag41 1.0 0.9259769999999999 0.736479 0.23174800000000004 1.0000\n Ag Ag42 1.0 0.19139999999999982 0.9229029999999999 0.23825000000000002 1.0000\n Ag Ag43 1.0 0.731503 0.8086 0.23825000000000002 1.0000\n Ag Ag44 1.0 0.077097 0.268497 0.23825000000000002 1.0000\n Ag Ag45 1.0 0.666667 0.33333299999999993 0.694591 1.0000\n Ag Ag46 1.0 0.3333329999999999 0.6666669999999999 0.6947900000000001 1.0000\n Ag Ag47 1.0 0.3333329999999999 0.6666669999999999 0.3052100000000001 1.0000\n Ag Ag48 1.0 0.666667 0.33333299999999993 0.305409 1.0000\n Ag Ag49 1.0 0.13545 0.020335999999999996 0.0 1.0000\n Ag Ag50 1.0 0.884886 0.86455 0.0 1.0000\n Ag Ag51 1.0 0.979664 0.115114 0.0 1.0000\n Th Th1 1.0 0.6075912 0.19690915599999997 0.4119093720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc1b971e-3490-4ad7-85ac-b886c925bb0c", "mp_id": "mp-573073", "action_prompt": "Insert a Mc atom in the line between atoms at indices 39 and 23, and the inserted atom must be 2.63 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs14Cu12F38\n_chemical_formula_sum \"Cs14 Cu12 F38\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs14Cu12F38Mc\n_chemical_formula_sum \"Cs14 Cu12 F38 Mc1\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n Mc Mc1 1.0 0.50143047056 0.49998240239999997 0.3227048363999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a84dc40c-9667-45be-b035-ea563dbc7f13", "mp_id": "mp-1217937", "action_prompt": "Insert a U atom in the line between atoms at indices 24 and 2, and the inserted atom must be 0.54 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6FeBi9O27\n_chemical_formula_sum \"Ti6 Fe1 Bi9 O27\"\n_cell_length_a 6.095446\n_cell_length_b 5.707039\n_cell_length_c 19.800503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.0 0.824591 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.954961 1.0000\n Ti Ti3 1.0 0.0 0.0 0.9733889999999998 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.554188 1.0000\n Ti Ti5 1.0 0.0 0.0 0.217756 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.4999999999999999 0.226402 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.575294 1.0000\n Bi Bi1 1.0 0.0 0.0 0.7435209999999999 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.4999999999999999 0.768645 1.0000\n Bi Bi3 1.0 0.0 0.0 0.525027 1.0000\n Bi Bi4 1.0 0.49999999999999994 0.4999999999999999 0.499848 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.0 0.150317 1.0000\n Bi Bi6 1.0 0.0 0.4999999999999999 0.14857099999999998 1.0000\n Bi Bi7 1.0 0.49999999999999994 0.0 0.352065 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.367693 1.0000\n Bi Bi9 1.0 0.49999999999999994 0.4999999999999999 0.995759 1.0000\n O O1 1.0 0.718102 0.747181 0.558496 1.0000\n O O2 1.0 0.281898 0.252819 0.558496 1.0000\n O O3 1.0 0.281898 0.747181 0.558496 1.0000\n O O4 1.0 0.718102 0.252819 0.558496 1.0000\n O O5 1.0 0.715081 0.787681 0.7913859999999999 1.0000\n O O6 1.0 0.284919 0.212319 0.7913859999999999 1.0000\n O O7 1.0 0.284919 0.787681 0.7913859999999999 1.0000\n O O8 1.0 0.715081 0.212319 0.7913859999999999 1.0000\n O O9 1.0 0.0 0.0 0.887632 1.0000\n O O10 1.0 0.49999999999999994 0.4999999999999999 0.885651 1.0000\n O O11 1.0 0.0 0.0 0.311339 1.0000\n O O12 1.0 0.49999999999999994 0.4999999999999999 0.321038 1.0000\n O O13 1.0 0.0 0.0 0.634043 1.0000\n O O14 1.0 0.49999999999999994 0.4999999999999999 0.668088 1.0000\n O O15 1.0 0.0 0.0 0.124965 1.0000\n O O16 1.0 0.49999999999999994 0.4999999999999999 0.125513 1.0000\n O O17 1.0 0.802146 0.7306790000000001 0.98832 1.0000\n O O18 1.0 0.197854 0.269321 0.98832 1.0000\n O O19 1.0 0.197854 0.7306790000000001 0.98832 1.0000\n O O20 1.0 0.802146 0.269321 0.98832 1.0000\n O O21 1.0 0.746339 0.7505279999999999 0.213777 1.0000\n O O22 1.0 0.253661 0.24947199999999997 0.213777 1.0000\n O O23 1.0 0.253661 0.7505279999999999 0.213777 1.0000\n O O24 1.0 0.746339 0.24947199999999997 0.213777 1.0000\n O O25 1.0 0.49999999999999994 0.0 0.460427 1.0000\n O O26 1.0 0.0 0.4999999999999999 0.47143599999999997 1.0000\n O O27 1.0 0.0 0.0 0.383923 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6FeBi9O27U\n_chemical_formula_sum \"Ti6 Fe1 Bi9 O27 U1\"\n_cell_length_a 6.095446\n_cell_length_b 5.707039\n_cell_length_c 19.800503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.0 0.824591 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.954961 1.0000\n Ti Ti3 1.0 0.0 0.0 0.9733889999999998 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.554188 1.0000\n Ti Ti5 1.0 0.0 0.0 0.217756 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.4999999999999999 0.226402 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.575294 1.0000\n Bi Bi1 1.0 0.0 0.0 0.7435209999999999 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.4999999999999999 0.768645 1.0000\n Bi Bi3 1.0 0.0 0.0 0.525027 1.0000\n Bi Bi4 1.0 0.49999999999999994 0.4999999999999999 0.499848 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.0 0.150317 1.0000\n Bi Bi6 1.0 0.0 0.4999999999999999 0.14857099999999998 1.0000\n Bi Bi7 1.0 0.49999999999999994 0.0 0.352065 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.367693 1.0000\n Bi Bi9 1.0 0.49999999999999994 0.4999999999999999 0.995759 1.0000\n O O1 1.0 0.718102 0.747181 0.558496 1.0000\n O O2 1.0 0.281898 0.252819 0.558496 1.0000\n O O3 1.0 0.281898 0.747181 0.558496 1.0000\n O O4 1.0 0.718102 0.252819 0.558496 1.0000\n O O5 1.0 0.715081 0.787681 0.7913859999999999 1.0000\n O O6 1.0 0.284919 0.212319 0.7913859999999999 1.0000\n O O7 1.0 0.284919 0.787681 0.7913859999999999 1.0000\n O O8 1.0 0.715081 0.212319 0.7913859999999999 1.0000\n O O9 1.0 0.0 0.0 0.887632 1.0000\n O O10 1.0 0.49999999999999994 0.4999999999999999 0.885651 1.0000\n O O11 1.0 0.0 0.0 0.311339 1.0000\n O O12 1.0 0.49999999999999994 0.4999999999999999 0.321038 1.0000\n O O13 1.0 0.0 0.0 0.634043 1.0000\n O O14 1.0 0.49999999999999994 0.4999999999999999 0.668088 1.0000\n O O15 1.0 0.0 0.0 0.124965 1.0000\n O O16 1.0 0.49999999999999994 0.4999999999999999 0.125513 1.0000\n O O17 1.0 0.802146 0.7306790000000001 0.98832 1.0000\n O O18 1.0 0.197854 0.269321 0.98832 1.0000\n O O19 1.0 0.197854 0.7306790000000001 0.98832 1.0000\n O O20 1.0 0.802146 0.269321 0.98832 1.0000\n O O21 1.0 0.746339 0.7505279999999999 0.213777 1.0000\n O O22 1.0 0.253661 0.24947199999999997 0.213777 1.0000\n O O23 1.0 0.253661 0.7505279999999999 0.213777 1.0000\n O O24 1.0 0.746339 0.24947199999999997 0.213777 1.0000\n O O25 1.0 0.49999999999999994 0.0 0.460427 1.0000\n O O26 1.0 0.0 0.4999999999999999 0.47143599999999997 1.0000\n O O27 1.0 0.0 0.0 0.383923 1.0000\n U U1 1.0 0.0 0.0 0.914988483 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2911355-5f99-4273-b3b5-f16a6ce59411", "mp_id": "mp-1200029", "action_prompt": "Insert a Rn atom in the line between atoms at indices 85 and 79, and the inserted atom must be 1.85 angstrom from atom at 85 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co3P4H48N2O30\n_chemical_formula_sum \"Co3 P4 H48 N2 O30\"\n_cell_length_a 6.19672752\n_cell_length_b 7.041263\n_cell_length_c 17.78336569\n_cell_angle_alpha 101.41846615\n_cell_angle_beta 90.87874117\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.249262 0.8334700000000003 0.666941 1.0000\n Co Co2 1.0 0.750738 0.16653 0.333059 1.0000\n Co Co3 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.652149 0.951061 0.902123 1.0000\n P P2 1.0 0.34785099999999997 0.048939 0.097877 1.0000\n P P3 1.0 0.629826 0.295607 0.591214 1.0000\n P P4 1.0 0.370174 0.704393 0.408786 1.0000\n H H1 1.0 0.6783609999999999 0.991222 0.982445 1.0000\n H H2 1.0 0.321639 0.008778 0.017555 1.0000\n H H3 1.0 0.420076 0.279675 0.559351 1.0000\n H H4 1.0 0.579924 0.7203249999999999 0.44064899999999985 1.0000\n H H5 1.0 0.630242 0.913604 0.5946479999999998 1.0000\n H H6 1.0 0.630242 0.6810450000000002 0.5946479999999998 1.0000\n H H7 1.0 0.369758 0.08639600000000001 0.405352 1.0000\n H H8 1.0 0.369758 0.3189550000000001 0.405352 1.0000\n H H9 1.0 0.20265900000000003 0.961575 0.533551 1.0000\n H H10 1.0 0.20265900000000003 0.5719760000000002 0.533551 1.0000\n H H11 1.0 0.797341 0.03842499999999995 0.46644899999999995 1.0000\n H H12 1.0 0.797341 0.4280240000000001 0.46644899999999995 1.0000\n H H13 1.0 0.0053349999999999995 0.04640899999999992 0.585043 1.0000\n H H14 1.0 0.0053349999999999995 0.538634 0.585043 1.0000\n H H15 1.0 0.994665 0.953591 0.414957 1.0000\n H H16 1.0 0.994665 0.46136600000000016 0.414957 1.0000\n H H17 1.0 0.808092 0.844902 0.689805 1.0000\n H H18 1.0 0.191908 0.155098 0.310195 1.0000\n H H19 1.0 0.9207909999999999 0.8874339999999998 0.7748679999999999 1.0000\n H H20 1.0 0.07920899999999999 0.11256600000000003 0.22513199999999994 1.0000\n H H21 1.0 0.44291299999999995 0.5349909999999999 0.7151489999999998 1.0000\n H H22 1.0 0.44291299999999995 0.1801569999999999 0.7151489999999998 1.0000\n H H23 1.0 0.557087 0.46500900000000006 0.284851 1.0000\n H H24 1.0 0.557087 0.8198430000000003 0.284851 1.0000\n H H25 1.0 0.417294 0.69455 0.791933 1.0000\n H H26 1.0 0.417294 0.09738300000000004 0.791933 1.0000\n H H27 1.0 0.582706 0.30545 0.208067 1.0000\n H H28 1.0 0.582706 0.9026170000000003 0.208067 1.0000\n H H29 1.0 0.960192 0.8635020000000003 0.089406 1.0000\n H H30 1.0 0.960192 0.225904 0.089406 1.0000\n H H31 1.0 0.039808 0.13649800000000017 0.910594 1.0000\n H H32 1.0 0.039808 0.7740960000000002 0.910594 1.0000\n H H33 1.0 0.716413 0.7881010000000003 0.08240099999999999 1.0000\n H H34 1.0 0.716413 0.2943000000000002 0.08240099999999999 1.0000\n H H35 1.0 0.283587 0.21189900000000012 0.917599 1.0000\n H H36 1.0 0.283587 0.7057000000000001 0.917599 1.0000\n H H37 1.0 0.6547709999999999 0.5697430000000002 0.9075479999999999 1.0000\n H H38 1.0 0.6547709999999999 0.33780500000000013 0.9075479999999999 1.0000\n H H39 1.0 0.34522899999999995 0.4302570000000001 0.092452 1.0000\n H H40 1.0 0.34522899999999995 0.6621950000000002 0.092452 1.0000\n H H41 1.0 0.846762 0.36547500000000005 0.73095 1.0000\n H H42 1.0 0.153238 0.634525 0.26905 1.0000\n H H43 1.0 0.082194 0.259957 0.756439 1.0000\n H H44 1.0 0.082194 0.49648200000000003 0.756439 1.0000\n H H45 1.0 0.9178059999999999 0.7400430000000001 0.243561 1.0000\n H H46 1.0 0.9178059999999999 0.503518 0.243561 1.0000\n H H47 1.0 0.939682 0.411718 0.823436 1.0000\n H H48 1.0 0.060318 0.5882820000000001 0.176564 1.0000\n N N1 1.0 0.98644 0.383275 0.766551 1.0000\n N N2 1.0 0.013559999999999997 0.616725 0.23344899999999996 1.0000\n O O1 1.0 0.526205 0.757987 0.880593 1.0000\n O O2 1.0 0.526205 0.12260500000000006 0.880593 1.0000\n O O3 1.0 0.473795 0.242013 0.119407 1.0000\n O O4 1.0 0.473795 0.877395 0.119407 1.0000\n O O5 1.0 0.8835 0.935145 0.8702889999999999 1.0000\n O O6 1.0 0.1165 0.064855 0.129711 1.0000\n O O7 1.0 0.603758 0.339838 0.679676 1.0000\n O O8 1.0 0.396242 0.660162 0.320324 1.0000\n O O9 1.0 0.742028 0.46411 0.562946 1.0000\n O O10 1.0 0.742028 0.098836 0.562946 1.0000\n O O11 1.0 0.257972 0.5358900000000001 0.437054 1.0000\n O O12 1.0 0.257972 0.9011640000000001 0.437054 1.0000\n O O13 1.0 0.580535 0.811609 0.623217 1.0000\n O O14 1.0 0.419465 0.18839099999999998 0.3767829999999999 1.0000\n O O15 1.0 0.159475 0.007238999999999974 0.588077 1.0000\n O O16 1.0 0.159475 0.5808380000000002 0.588077 1.0000\n O O17 1.0 0.840525 0.9927610000000003 0.411923 1.0000\n O O18 1.0 0.840525 0.41916200000000015 0.411923 1.0000\n O O19 1.0 0.947944 0.85912 0.718239 1.0000\n O O20 1.0 0.05205599999999999 0.14088 0.281761 1.0000\n O O21 1.0 0.346048 0.641958 0.741011 1.0000\n O O22 1.0 0.346048 0.099053 0.741011 1.0000\n O O23 1.0 0.653952 0.358042 0.258989 1.0000\n O O24 1.0 0.653952 0.900947 0.258989 1.0000\n O O25 1.0 0.8676729999999998 0.7480960000000002 0.069704 1.0000\n O O26 1.0 0.8676729999999998 0.321608 0.069704 1.0000\n O O27 1.0 0.13232699999999997 0.251904 0.930296 1.0000\n O O28 1.0 0.13232699999999997 0.678392 0.930296 1.0000\n O O29 1.0 0.7437119999999999 0.45918 0.918359 1.0000\n O O30 1.0 0.256288 0.54082 0.081641 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co3P4H48N2O30Rn\n_chemical_formula_sum \"Co3 P4 H48 N2 O30 Rn1\"\n_cell_length_a 6.19672752\n_cell_length_b 7.041263\n_cell_length_c 17.78336569\n_cell_angle_alpha 101.41846615\n_cell_angle_beta 90.87874117\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.249262 0.8334700000000003 0.666941 1.0000\n Co Co2 1.0 0.750738 0.16653 0.333059 1.0000\n Co Co3 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.652149 0.951061 0.902123 1.0000\n P P2 1.0 0.34785099999999997 0.048939 0.097877 1.0000\n P P3 1.0 0.629826 0.295607 0.591214 1.0000\n P P4 1.0 0.370174 0.704393 0.408786 1.0000\n H H1 1.0 0.6783609999999999 0.991222 0.982445 1.0000\n H H2 1.0 0.321639 0.008778 0.017555 1.0000\n H H3 1.0 0.420076 0.279675 0.559351 1.0000\n H H4 1.0 0.579924 0.7203249999999999 0.44064899999999985 1.0000\n H H5 1.0 0.630242 0.913604 0.5946479999999998 1.0000\n H H6 1.0 0.630242 0.6810450000000002 0.5946479999999998 1.0000\n H H7 1.0 0.369758 0.08639600000000001 0.405352 1.0000\n H H8 1.0 0.369758 0.3189550000000001 0.405352 1.0000\n H H9 1.0 0.20265900000000003 0.961575 0.533551 1.0000\n H H10 1.0 0.20265900000000003 0.5719760000000002 0.533551 1.0000\n H H11 1.0 0.797341 0.03842499999999995 0.46644899999999995 1.0000\n H H12 1.0 0.797341 0.4280240000000001 0.46644899999999995 1.0000\n H H13 1.0 0.0053349999999999995 0.04640899999999992 0.585043 1.0000\n H H14 1.0 0.0053349999999999995 0.538634 0.585043 1.0000\n H H15 1.0 0.994665 0.953591 0.414957 1.0000\n H H16 1.0 0.994665 0.46136600000000016 0.414957 1.0000\n H H17 1.0 0.808092 0.844902 0.689805 1.0000\n H H18 1.0 0.191908 0.155098 0.310195 1.0000\n H H19 1.0 0.9207909999999999 0.8874339999999998 0.7748679999999999 1.0000\n H H20 1.0 0.07920899999999999 0.11256600000000003 0.22513199999999994 1.0000\n H H21 1.0 0.44291299999999995 0.5349909999999999 0.7151489999999998 1.0000\n H H22 1.0 0.44291299999999995 0.1801569999999999 0.7151489999999998 1.0000\n H H23 1.0 0.557087 0.46500900000000006 0.284851 1.0000\n H H24 1.0 0.557087 0.8198430000000003 0.284851 1.0000\n H H25 1.0 0.417294 0.69455 0.791933 1.0000\n H H26 1.0 0.417294 0.09738300000000004 0.791933 1.0000\n H H27 1.0 0.582706 0.30545 0.208067 1.0000\n H H28 1.0 0.582706 0.9026170000000003 0.208067 1.0000\n H H29 1.0 0.960192 0.8635020000000003 0.089406 1.0000\n H H30 1.0 0.960192 0.225904 0.089406 1.0000\n H H31 1.0 0.039808 0.13649800000000017 0.910594 1.0000\n H H32 1.0 0.039808 0.7740960000000002 0.910594 1.0000\n H H33 1.0 0.716413 0.7881010000000003 0.08240099999999999 1.0000\n H H34 1.0 0.716413 0.2943000000000002 0.08240099999999999 1.0000\n H H35 1.0 0.283587 0.21189900000000012 0.917599 1.0000\n H H36 1.0 0.283587 0.7057000000000001 0.917599 1.0000\n H H37 1.0 0.6547709999999999 0.5697430000000002 0.9075479999999999 1.0000\n H H38 1.0 0.6547709999999999 0.33780500000000013 0.9075479999999999 1.0000\n H H39 1.0 0.34522899999999995 0.4302570000000001 0.092452 1.0000\n H H40 1.0 0.34522899999999995 0.6621950000000002 0.092452 1.0000\n H H41 1.0 0.846762 0.36547500000000005 0.73095 1.0000\n H H42 1.0 0.153238 0.634525 0.26905 1.0000\n H H43 1.0 0.082194 0.259957 0.756439 1.0000\n H H44 1.0 0.082194 0.49648200000000003 0.756439 1.0000\n H H45 1.0 0.9178059999999999 0.7400430000000001 0.243561 1.0000\n H H46 1.0 0.9178059999999999 0.503518 0.243561 1.0000\n H H47 1.0 0.939682 0.411718 0.823436 1.0000\n H H48 1.0 0.060318 0.5882820000000001 0.176564 1.0000\n N N1 1.0 0.98644 0.383275 0.766551 1.0000\n N N2 1.0 0.013559999999999997 0.616725 0.23344899999999996 1.0000\n O O1 1.0 0.526205 0.757987 0.880593 1.0000\n O O2 1.0 0.526205 0.12260500000000006 0.880593 1.0000\n O O3 1.0 0.473795 0.242013 0.119407 1.0000\n O O4 1.0 0.473795 0.877395 0.119407 1.0000\n O O5 1.0 0.8835 0.935145 0.8702889999999999 1.0000\n O O6 1.0 0.1165 0.064855 0.129711 1.0000\n O O7 1.0 0.603758 0.339838 0.679676 1.0000\n O O8 1.0 0.396242 0.660162 0.320324 1.0000\n O O9 1.0 0.742028 0.46411 0.562946 1.0000\n O O10 1.0 0.742028 0.098836 0.562946 1.0000\n O O11 1.0 0.257972 0.5358900000000001 0.437054 1.0000\n O O12 1.0 0.257972 0.9011640000000001 0.437054 1.0000\n O O13 1.0 0.580535 0.811609 0.623217 1.0000\n O O14 1.0 0.419465 0.18839099999999998 0.3767829999999999 1.0000\n O O15 1.0 0.159475 0.007238999999999974 0.588077 1.0000\n O O16 1.0 0.159475 0.5808380000000002 0.588077 1.0000\n O O17 1.0 0.840525 0.9927610000000003 0.411923 1.0000\n O O18 1.0 0.840525 0.41916200000000015 0.411923 1.0000\n O O19 1.0 0.947944 0.85912 0.718239 1.0000\n O O20 1.0 0.05205599999999999 0.14088 0.281761 1.0000\n O O21 1.0 0.346048 0.641958 0.741011 1.0000\n O O22 1.0 0.346048 0.099053 0.741011 1.0000\n O O23 1.0 0.653952 0.358042 0.258989 1.0000\n O O24 1.0 0.653952 0.900947 0.258989 1.0000\n O O25 1.0 0.8676729999999998 0.7480960000000002 0.069704 1.0000\n O O26 1.0 0.8676729999999998 0.321608 0.069704 1.0000\n O O27 1.0 0.13232699999999997 0.251904 0.930296 1.0000\n O O28 1.0 0.13232699999999997 0.678392 0.930296 1.0000\n O O29 1.0 0.7437119999999999 0.45918 0.918359 1.0000\n O O30 1.0 0.256288 0.54082 0.081641 1.0000\n Rn Rn1 1.0 0.7294401599999998 0.44309905799999993 0.81351917 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3ad0e4e-30b3-48b3-849e-1d953885d0c9", "mp_id": "mp-1047132", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 11, and the inserted atom must be 0.27 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ag4O8\n_chemical_formula_sum \"Ca2 Ag4 O8\"\n_cell_length_a 7.63414409\n_cell_length_b 7.63414409\n_cell_length_c 7.63414409\n_cell_angle_alpha 133.30591749999996\n_cell_angle_beta 133.30591749999996\n_cell_angle_gamma 68.17412985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.24999999999999997 0.75 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.875 0.125 0.25 1.0000\n Ag Ag2 1.0 0.375 0.125 0.25 1.0000\n Ag Ag3 1.0 0.875 0.625 0.75 1.0000\n Ag Ag4 1.0 0.8749999999999999 0.12500000000000008 0.75 1.0000\n O O1 1.0 0.647362 0.872666 0.774696 1.0000\n O O2 1.0 0.1273339999999999 0.9020299999999999 0.774696 1.0000\n O O3 1.0 0.12733400000000003 0.352638 0.225304 1.0000\n O O4 1.0 0.10263799999999998 0.377334 0.725304 1.0000\n O O5 1.0 0.65203 0.377334 0.274696 1.0000\n O O6 1.0 0.622666 0.34797 0.725304 1.0000\n O O7 1.0 0.09797 0.872666 0.225304 1.0000\n O O8 1.0 0.622666 0.8973619999999999 0.274696 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ag4O8Pd\n_chemical_formula_sum \"Ca2 Ag4 O8 Pd1\"\n_cell_length_a 7.63414409\n_cell_length_b 7.63414409\n_cell_length_c 7.63414409\n_cell_angle_alpha 133.30591749999996\n_cell_angle_beta 133.30591749999996\n_cell_angle_gamma 68.17412985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.24999999999999997 0.75 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.875 0.125 0.25 1.0000\n Ag Ag2 1.0 0.375 0.125 0.25 1.0000\n Ag Ag3 1.0 0.875 0.625 0.75 1.0000\n Ag Ag4 1.0 0.8749999999999999 0.12500000000000008 0.75 1.0000\n O O1 1.0 0.647362 0.872666 0.774696 1.0000\n O O2 1.0 0.1273339999999999 0.9020299999999999 0.774696 1.0000\n O O3 1.0 0.12733400000000003 0.352638 0.225304 1.0000\n O O4 1.0 0.10263799999999998 0.377334 0.725304 1.0000\n O O5 1.0 0.65203 0.377334 0.274696 1.0000\n O O6 1.0 0.622666 0.34797 0.725304 1.0000\n O O7 1.0 0.09797 0.872666 0.225304 1.0000\n O O8 1.0 0.622666 0.8973619999999999 0.274696 1.0000\n Pd Pd1 1.0 0.841439578 0.15465501000000004 0.746715432 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd040b98-5242-4ad8-a0ac-515eee3c5c59", "mp_id": "mp-1214431", "action_prompt": "Insert a Rn atom in the line between atoms at indices 2 and 4, and the inserted atom must be 8.25 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CdSn3F6\n_chemical_formula_sum \"Cd1 Sn3 F6\"\n_cell_length_a 11.630125\n_cell_length_b 11.66003966\n_cell_length_c 20.736229490000003\n_cell_angle_alpha 95.93458659999999\n_cell_angle_beta 92.58664804\n_cell_angle_gamma 119.17874084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn3 1.0 0.49999999999999983 0.0 0.0 1.0000\n F F1 1.0 0.39286100000000007 0.9941509999999999 0.916771 1.0000\n F F2 1.0 0.607139 0.005848999999999996 0.083229 1.0000\n F F3 1.0 0.9958109999999999 0.073658 0.594042 1.0000\n F F4 1.0 0.004188999999999988 0.926342 0.405958 1.0000\n F F5 1.0 0.08860799999999994 0.385191 0.004714 1.0000\n F F6 1.0 0.911392 0.6148089999999999 0.9952859999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural CdSn3F6Rn\n_chemical_formula_sum \"Cd1 Sn3 F6 Rn1\"\n_cell_length_a 11.630125\n_cell_length_b 11.66003966\n_cell_length_c 20.736229490000003\n_cell_angle_alpha 95.93458659999999\n_cell_angle_beta 92.58664804\n_cell_angle_gamma 119.17874084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn3 1.0 0.49999999999999983 0.0 0.0 1.0000\n F F1 1.0 0.39286100000000007 0.9941509999999999 0.916771 1.0000\n F F2 1.0 0.607139 0.005848999999999996 0.083229 1.0000\n F F3 1.0 0.9958109999999999 0.073658 0.594042 1.0000\n F F4 1.0 0.004188999999999988 0.926342 0.405958 1.0000\n F F5 1.0 0.08860799999999994 0.385191 0.004714 1.0000\n F F6 1.0 0.911392 0.6148089999999999 0.9952859999999999 1.0000\n Rn Rn1 1.0 0.17089453500000007 0.714955685 0.398795385 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd3a8250-d23e-4278-ba3a-8b3d04a78cb1", "mp_id": "mp-722910", "action_prompt": "Insert a I atom in the line between atoms at indices 10 and 1, and the inserted atom must be 1.43 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B12H10N2O4\n_chemical_formula_sum \"K4 B12 H10 N2 O4\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B12H10N2O4I\n_chemical_formula_sum \"K4 B12 H10 N2 O4 I1\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n I I1 1.0 0.24185204799999993 0.588199206 0.484619308 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7bd9ff43-7587-46e9-949b-fa8a3281a44d", "mp_id": "mp-1194576", "action_prompt": "Insert a Cn atom in the line between atoms at indices 44 and 31, and the inserted atom must be 2.64 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb12Sb8Br36\n_chemical_formula_sum \"Rb12 Sb8 Br36\"\n_cell_length_a 7.68782753\n_cell_length_b 13.69578094\n_cell_length_c 19.48151806\n_cell_angle_alpha 89.05068551\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5226454399999997 0.5294976 0.77534118 1.0000\n Rb Rb2 1.0 0.97735456 0.029497600000000013 0.27534117999999996 1.0000\n Rb Rb3 1.0 0.4773545599999998 0.4705024 0.22465881999999998 1.0000\n Rb Rb4 1.0 0.02264544 0.9705024 0.7246588199999998 1.0000\n Rb Rb5 1.0 0.5144818 0.18404425 0.43604920999999996 1.0000\n Rb Rb6 1.0 0.9855182 0.6840442500000001 0.9360492099999999 1.0000\n Rb Rb7 1.0 0.48551819999999984 0.81595575 0.56395079 1.0000\n Rb Rb8 1.0 0.014481799999999994 0.31595575 0.06395079 1.0000\n Rb Rb9 1.0 0.47796260999999984 0.15057057 0.89672578 1.0000\n Rb Rb10 1.0 0.02203738999999999 0.65057057 0.39672578 1.0000\n Rb Rb11 1.0 0.5220373899999997 0.8494294300000002 0.10327421999999999 1.0000\n Rb Rb12 1.0 0.97796261 0.34942943 0.60327422 1.0000\n Sb Sb1 1.0 0.49498361 0.16720852 0.6582896 1.0000\n Sb Sb2 1.0 0.00501639 0.66720852 0.15828959999999997 1.0000\n Sb Sb3 1.0 0.5050163899999996 0.8327914800000003 0.3417104 1.0000\n Sb Sb4 1.0 0.99498361 0.33279148000000003 0.8417104 1.0000\n Sb Sb5 1.0 0.50263383 0.16389602 0.15606643999999997 1.0000\n Sb Sb6 1.0 0.99736617 0.66389602 0.65606644 1.0000\n Sb Sb7 1.0 0.49736617 0.83610398 0.8439335599999999 1.0000\n Sb Sb8 1.0 0.00263383 0.33610398 0.34393356 1.0000\n Br Br1 1.0 0.08032247999999996 0.4953732 0.7456531899999997 1.0000\n Br Br2 1.0 0.41967751999999986 0.9953732000000002 0.24565318999999997 1.0000\n Br Br3 1.0 0.9196775199999997 0.5046268 0.25434681 1.0000\n Br Br4 1.0 0.58032248 0.0046267999999999995 0.75434681 1.0000\n Br Br5 1.0 0.05645661999999998 0.17429719 0.42041241 1.0000\n Br Br6 1.0 0.44354338 0.67429719 0.92041241 1.0000\n Br Br7 1.0 0.9435433799999997 0.8257028100000001 0.57958759 1.0000\n Br Br8 1.0 0.55645662 0.32570281 0.07958758999999999 1.0000\n Br Br9 1.0 0.9338832699999997 0.17474039000000005 0.9197503699999999 1.0000\n Br Br10 1.0 0.56611673 0.67474039 0.41975037 1.0000\n Br Br11 1.0 0.06611673 0.82525961 0.08024963 1.0000\n Br Br12 1.0 0.43388327 0.3252596100000001 0.58024963 1.0000\n Br Br13 1.0 0.8011026299999997 0.41238424 0.44030047999999994 1.0000\n Br Br14 1.0 0.69889737 0.91238424 0.9403004799999999 1.0000\n Br Br15 1.0 0.19889737 0.58761576 0.55969952 1.0000\n Br Br16 1.0 0.30110263 0.08761576 0.05969952 1.0000\n Br Br17 1.0 0.79636654 0.4474685500000001 0.9195773999999998 1.0000\n Br Br18 1.0 0.7036334599999997 0.94746955 0.4195773999999999 1.0000\n Br Br19 1.0 0.2036334599999999 0.55253045 0.08042259999999998 1.0000\n Br Br20 1.0 0.29636653999999985 0.05253145 0.5804226 1.0000\n Br Br21 1.0 0.78921697 0.07614346 0.10988421999999998 1.0000\n Br Br22 1.0 0.7107830299999996 0.5761434600000002 0.6098842199999998 1.0000\n Br Br23 1.0 0.21078302999999993 0.92385654 0.8901157799999999 1.0000\n Br Br24 1.0 0.28921696999999985 0.42385654 0.39011577999999997 1.0000\n Br Br25 1.0 0.77990644 0.12098756 0.58652804 1.0000\n Br Br26 1.0 0.7200935599999997 0.6209875600000001 0.08652804 1.0000\n Br Br27 1.0 0.2200935599999999 0.87901244 0.41347195999999997 1.0000\n Br Br28 1.0 0.27990643999999987 0.3790124400000001 0.91347196 1.0000\n Br Br29 1.0 0.80695387 0.74222635 0.77880018 1.0000\n Br Br30 1.0 0.6930461299999997 0.24222635 0.27880017999999995 1.0000\n Br Br31 1.0 0.19304612999999993 0.25777365 0.22119982 1.0000\n Br Br32 1.0 0.3069538699999999 0.75777365 0.7211998199999998 1.0000\n Br Br33 1.0 0.81393742 0.79671353 0.25415475 1.0000\n Br Br34 1.0 0.6860625799999996 0.29671353 0.75415475 1.0000\n Br Br35 1.0 0.18606257999999998 0.20328647 0.7458452499999999 1.0000\n Br Br36 1.0 0.31393742 0.70328647 0.24584525 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb12Sb8Br36Cn\n_chemical_formula_sum \"Rb12 Sb8 Br36 Cn1\"\n_cell_length_a 7.68782753\n_cell_length_b 13.69578094\n_cell_length_c 19.48151806\n_cell_angle_alpha 89.05068551\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5226454399999997 0.5294976 0.77534118 1.0000\n Rb Rb2 1.0 0.97735456 0.029497600000000013 0.27534117999999996 1.0000\n Rb Rb3 1.0 0.4773545599999998 0.4705024 0.22465881999999998 1.0000\n Rb Rb4 1.0 0.02264544 0.9705024 0.7246588199999998 1.0000\n Rb Rb5 1.0 0.5144818 0.18404425 0.43604920999999996 1.0000\n Rb Rb6 1.0 0.9855182 0.6840442500000001 0.9360492099999999 1.0000\n Rb Rb7 1.0 0.48551819999999984 0.81595575 0.56395079 1.0000\n Rb Rb8 1.0 0.014481799999999994 0.31595575 0.06395079 1.0000\n Rb Rb9 1.0 0.47796260999999984 0.15057057 0.89672578 1.0000\n Rb Rb10 1.0 0.02203738999999999 0.65057057 0.39672578 1.0000\n Rb Rb11 1.0 0.5220373899999997 0.8494294300000002 0.10327421999999999 1.0000\n Rb Rb12 1.0 0.97796261 0.34942943 0.60327422 1.0000\n Sb Sb1 1.0 0.49498361 0.16720852 0.6582896 1.0000\n Sb Sb2 1.0 0.00501639 0.66720852 0.15828959999999997 1.0000\n Sb Sb3 1.0 0.5050163899999996 0.8327914800000003 0.3417104 1.0000\n Sb Sb4 1.0 0.99498361 0.33279148000000003 0.8417104 1.0000\n Sb Sb5 1.0 0.50263383 0.16389602 0.15606643999999997 1.0000\n Sb Sb6 1.0 0.99736617 0.66389602 0.65606644 1.0000\n Sb Sb7 1.0 0.49736617 0.83610398 0.8439335599999999 1.0000\n Sb Sb8 1.0 0.00263383 0.33610398 0.34393356 1.0000\n Br Br1 1.0 0.08032247999999996 0.4953732 0.7456531899999997 1.0000\n Br Br2 1.0 0.41967751999999986 0.9953732000000002 0.24565318999999997 1.0000\n Br Br3 1.0 0.9196775199999997 0.5046268 0.25434681 1.0000\n Br Br4 1.0 0.58032248 0.0046267999999999995 0.75434681 1.0000\n Br Br5 1.0 0.05645661999999998 0.17429719 0.42041241 1.0000\n Br Br6 1.0 0.44354338 0.67429719 0.92041241 1.0000\n Br Br7 1.0 0.9435433799999997 0.8257028100000001 0.57958759 1.0000\n Br Br8 1.0 0.55645662 0.32570281 0.07958758999999999 1.0000\n Br Br9 1.0 0.9338832699999997 0.17474039000000005 0.9197503699999999 1.0000\n Br Br10 1.0 0.56611673 0.67474039 0.41975037 1.0000\n Br Br11 1.0 0.06611673 0.82525961 0.08024963 1.0000\n Br Br12 1.0 0.43388327 0.3252596100000001 0.58024963 1.0000\n Br Br13 1.0 0.8011026299999997 0.41238424 0.44030047999999994 1.0000\n Br Br14 1.0 0.69889737 0.91238424 0.9403004799999999 1.0000\n Br Br15 1.0 0.19889737 0.58761576 0.55969952 1.0000\n Br Br16 1.0 0.30110263 0.08761576 0.05969952 1.0000\n Br Br17 1.0 0.79636654 0.4474685500000001 0.9195773999999998 1.0000\n Br Br18 1.0 0.7036334599999997 0.94746955 0.4195773999999999 1.0000\n Br Br19 1.0 0.2036334599999999 0.55253045 0.08042259999999998 1.0000\n Br Br20 1.0 0.29636653999999985 0.05253145 0.5804226 1.0000\n Br Br21 1.0 0.78921697 0.07614346 0.10988421999999998 1.0000\n Br Br22 1.0 0.7107830299999996 0.5761434600000002 0.6098842199999998 1.0000\n Br Br23 1.0 0.21078302999999993 0.92385654 0.8901157799999999 1.0000\n Br Br24 1.0 0.28921696999999985 0.42385654 0.39011577999999997 1.0000\n Br Br25 1.0 0.77990644 0.12098756 0.58652804 1.0000\n Br Br26 1.0 0.7200935599999997 0.6209875600000001 0.08652804 1.0000\n Br Br27 1.0 0.2200935599999999 0.87901244 0.41347195999999997 1.0000\n Br Br28 1.0 0.27990643999999987 0.3790124400000001 0.91347196 1.0000\n Br Br29 1.0 0.80695387 0.74222635 0.77880018 1.0000\n Br Br30 1.0 0.6930461299999997 0.24222635 0.27880017999999995 1.0000\n Br Br31 1.0 0.19304612999999993 0.25777365 0.22119982 1.0000\n Br Br32 1.0 0.3069538699999999 0.75777365 0.7211998199999998 1.0000\n Br Br33 1.0 0.81393742 0.79671353 0.25415475 1.0000\n Br Br34 1.0 0.6860625799999996 0.29671353 0.75415475 1.0000\n Br Br35 1.0 0.18606257999999998 0.20328647 0.7458452499999999 1.0000\n Br Br36 1.0 0.31393742 0.70328647 0.24584525 1.0000\n Cn Cn1 1.0 0.54357261489 0.26050537015 0.58223988597 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eccac79c-32e5-4b8c-9b36-91d05bd7b797", "mp_id": "mp-779404", "action_prompt": "Insert a Rn atom in the line between atoms at indices 46 and 68, and the inserted atom must be 1.37 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Cr8As12O48\n_chemical_formula_sum \"Li12 Cr8 As12 O48\"\n_cell_length_a 10.51052944\n_cell_length_b 10.51052944\n_cell_length_c 10.51052944\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.37499999999999994 0.625 0.24999999999999994 1.0000\n Li Li2 1.0 0.25 0.375 0.625 1.0000\n Li Li3 1.0 0.25 0.875 0.12499999999999997 1.0000\n Li Li4 1.0 0.12500000000000014 0.875 0.75 1.0000\n Li Li5 1.0 0.6249999999999999 0.7499999999999999 0.8749999999999997 1.0000\n Li Li6 1.0 0.12500000000000003 0.75 0.375 1.0000\n Li Li7 1.0 0.37499999999999994 0.25 0.12499999999999997 1.0000\n Li Li8 1.0 0.875 0.25 0.625 1.0000\n Li Li9 1.0 0.875 0.12499999999999997 0.24999999999999994 1.0000\n Li Li10 1.0 0.75 0.12499999999999986 0.8749999999999997 1.0000\n Li Li11 1.0 0.75 0.625 0.375 1.0000\n Li Li12 1.0 0.625 0.375 0.75 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 4.4814844036256284e-17 0.4999999999999998 1.0000\n Cr Cr4 1.0 0.0 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr6 1.0 1.4938281342107178e-17 4.4814844036256284e-17 0.4999999999999998 1.0000\n Cr Cr7 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr8 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n As As1 1.0 0.12499999999999988 0.2499999999999999 0.8749999999999997 1.0000\n As As2 1.0 0.24999999999999986 0.6249999999999999 0.8749999999999997 1.0000\n As As3 1.0 0.75 0.875 0.625 1.0000\n As As4 1.0 0.625 0.875 0.24999999999999994 1.0000\n As As5 1.0 0.125 0.375 0.24999999999999994 1.0000\n As As6 1.0 0.375 0.75 0.625 1.0000\n As As7 1.0 0.625 0.25 0.375 1.0000\n As As8 1.0 0.375 0.125 0.75 1.0000\n As As9 1.0 0.875 0.625 0.75 1.0000\n As As10 1.0 0.25 0.125 0.375 1.0000\n As As11 1.0 0.75 0.375 0.12499999999999997 1.0000\n As As12 1.0 0.875 0.75 0.12499999999999997 1.0000\n O O1 1.0 0.312558 0.41536899999999993 0.295057 1.0000\n O O2 1.0 0.08463099999999987 0.20494299999999985 0.6874419999999998 1.0000\n O O3 1.0 0.312558 0.397189 0.017501 1.0000\n O O4 1.0 0.602811 0.6874419999999999 0.48249899999999996 1.0000\n O O5 1.0 0.204943 0.620312 0.017501 1.0000\n O O6 1.0 0.10281099999999993 0.120312 0.415369 1.0000\n O O7 1.0 0.10281099999999985 0.4824989999999998 0.6874419999999998 1.0000\n O O8 1.0 0.01750099999999997 0.812558 0.897189 1.0000\n O O9 1.0 0.08463100000000003 0.379688 0.397189 1.0000\n O O10 1.0 0.482499 0.8796879999999999 0.295057 1.0000\n O O11 1.0 0.584631 0.687442 0.204943 1.0000\n O O12 1.0 0.704943 0.017500999999999982 0.620312 1.0000\n O O13 1.0 0.204943 0.084631 0.187442 1.0000\n O O14 1.0 0.39718899999999985 0.5846309999999998 0.8796879999999998 1.0000\n O O15 1.0 0.295057 0.812558 0.915369 1.0000\n O O16 1.0 0.18744199999999997 0.7049429999999999 0.584631 1.0000\n O O17 1.0 0.12031200000000002 0.10281100000000003 0.915369 1.0000\n O O18 1.0 0.620312 0.204943 0.517501 1.0000\n O O19 1.0 0.982499 0.29505699999999985 0.8796879999999998 1.0000\n O O20 1.0 0.482499 0.102811 0.187442 1.0000\n O O21 1.0 0.415369 0.602811 0.620312 1.0000\n O O22 1.0 0.620312 0.9153689999999999 0.10281099999999997 1.0000\n O O23 1.0 0.12031200000000002 0.517501 0.204943 1.0000\n O O24 1.0 0.8125580000000001 0.017501000000000003 0.397189 1.0000\n O O25 1.0 0.379688 0.084631 0.897189 1.0000\n O O26 1.0 0.879688 0.48249899999999996 0.795057 1.0000\n O O27 1.0 0.187442 0.982499 0.602811 1.0000\n O O28 1.0 0.5846309999999999 0.39718899999999985 0.37968799999999986 1.0000\n O O29 1.0 0.517501 0.8971889999999999 0.812558 1.0000\n O O30 1.0 0.017500999999999888 0.7049429999999999 0.12031199999999999 1.0000\n O O31 1.0 0.37968799999999997 0.7950569999999999 0.48249899999999996 1.0000\n O O32 1.0 0.879688 0.8971889999999999 0.084631 1.0000\n O O33 1.0 0.8125580000000001 0.29505699999999996 0.415369 1.0000\n O O34 1.0 0.704943 0.187442 0.084631 1.0000\n O O35 1.0 0.7950570000000001 0.9153689999999999 0.812558 1.0000\n O O36 1.0 0.29505699999999985 0.982499 0.37968799999999986 1.0000\n O O37 1.0 0.602811 0.41536899999999993 0.12031199999999999 1.0000\n O O38 1.0 0.41536899999999993 0.3125579999999999 0.795057 1.0000\n O O39 1.0 0.517501 0.120312 0.704943 1.0000\n O O40 1.0 0.9153689999999999 0.620312 0.602811 1.0000\n O O41 1.0 0.982499 0.18744199999999997 0.10281099999999997 1.0000\n O O42 1.0 0.897189 0.5175009999999999 0.31255799999999984 1.0000\n O O43 1.0 0.397189 0.312558 0.517501 1.0000\n O O44 1.0 0.7950569999999999 0.3796879999999998 0.9824989999999999 1.0000\n O O45 1.0 0.897189 0.8796879999999999 0.584631 1.0000\n O O46 1.0 0.6874419999999999 0.6028109999999999 0.9824989999999999 1.0000\n O O47 1.0 0.9153689999999999 0.7950569999999998 0.31255799999999984 1.0000\n O O48 1.0 0.687442 0.584631 0.704943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Cr8As12O48Rn\n_chemical_formula_sum \"Li12 Cr8 As12 O48 Rn1\"\n_cell_length_a 10.51052944\n_cell_length_b 10.51052944\n_cell_length_c 10.51052944\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.37499999999999994 0.625 0.24999999999999994 1.0000\n Li Li2 1.0 0.25 0.375 0.625 1.0000\n Li Li3 1.0 0.25 0.875 0.12499999999999997 1.0000\n Li Li4 1.0 0.12500000000000014 0.875 0.75 1.0000\n Li Li5 1.0 0.6249999999999999 0.7499999999999999 0.8749999999999997 1.0000\n Li Li6 1.0 0.12500000000000003 0.75 0.375 1.0000\n Li Li7 1.0 0.37499999999999994 0.25 0.12499999999999997 1.0000\n Li Li8 1.0 0.875 0.25 0.625 1.0000\n Li Li9 1.0 0.875 0.12499999999999997 0.24999999999999994 1.0000\n Li Li10 1.0 0.75 0.12499999999999986 0.8749999999999997 1.0000\n Li Li11 1.0 0.75 0.625 0.375 1.0000\n Li Li12 1.0 0.625 0.375 0.75 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 4.4814844036256284e-17 0.4999999999999998 1.0000\n Cr Cr4 1.0 0.0 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr6 1.0 1.4938281342107178e-17 4.4814844036256284e-17 0.4999999999999998 1.0000\n Cr Cr7 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr8 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n As As1 1.0 0.12499999999999988 0.2499999999999999 0.8749999999999997 1.0000\n As As2 1.0 0.24999999999999986 0.6249999999999999 0.8749999999999997 1.0000\n As As3 1.0 0.75 0.875 0.625 1.0000\n As As4 1.0 0.625 0.875 0.24999999999999994 1.0000\n As As5 1.0 0.125 0.375 0.24999999999999994 1.0000\n As As6 1.0 0.375 0.75 0.625 1.0000\n As As7 1.0 0.625 0.25 0.375 1.0000\n As As8 1.0 0.375 0.125 0.75 1.0000\n As As9 1.0 0.875 0.625 0.75 1.0000\n As As10 1.0 0.25 0.125 0.375 1.0000\n As As11 1.0 0.75 0.375 0.12499999999999997 1.0000\n As As12 1.0 0.875 0.75 0.12499999999999997 1.0000\n O O1 1.0 0.312558 0.41536899999999993 0.295057 1.0000\n O O2 1.0 0.08463099999999987 0.20494299999999985 0.6874419999999998 1.0000\n O O3 1.0 0.312558 0.397189 0.017501 1.0000\n O O4 1.0 0.602811 0.6874419999999999 0.48249899999999996 1.0000\n O O5 1.0 0.204943 0.620312 0.017501 1.0000\n O O6 1.0 0.10281099999999993 0.120312 0.415369 1.0000\n O O7 1.0 0.10281099999999985 0.4824989999999998 0.6874419999999998 1.0000\n O O8 1.0 0.01750099999999997 0.812558 0.897189 1.0000\n O O9 1.0 0.08463100000000003 0.379688 0.397189 1.0000\n O O10 1.0 0.482499 0.8796879999999999 0.295057 1.0000\n O O11 1.0 0.584631 0.687442 0.204943 1.0000\n O O12 1.0 0.704943 0.017500999999999982 0.620312 1.0000\n O O13 1.0 0.204943 0.084631 0.187442 1.0000\n O O14 1.0 0.39718899999999985 0.5846309999999998 0.8796879999999998 1.0000\n O O15 1.0 0.295057 0.812558 0.915369 1.0000\n O O16 1.0 0.18744199999999997 0.7049429999999999 0.584631 1.0000\n O O17 1.0 0.12031200000000002 0.10281100000000003 0.915369 1.0000\n O O18 1.0 0.620312 0.204943 0.517501 1.0000\n O O19 1.0 0.982499 0.29505699999999985 0.8796879999999998 1.0000\n O O20 1.0 0.482499 0.102811 0.187442 1.0000\n O O21 1.0 0.415369 0.602811 0.620312 1.0000\n O O22 1.0 0.620312 0.9153689999999999 0.10281099999999997 1.0000\n O O23 1.0 0.12031200000000002 0.517501 0.204943 1.0000\n O O24 1.0 0.8125580000000001 0.017501000000000003 0.397189 1.0000\n O O25 1.0 0.379688 0.084631 0.897189 1.0000\n O O26 1.0 0.879688 0.48249899999999996 0.795057 1.0000\n O O27 1.0 0.187442 0.982499 0.602811 1.0000\n O O28 1.0 0.5846309999999999 0.39718899999999985 0.37968799999999986 1.0000\n O O29 1.0 0.517501 0.8971889999999999 0.812558 1.0000\n O O30 1.0 0.017500999999999888 0.7049429999999999 0.12031199999999999 1.0000\n O O31 1.0 0.37968799999999997 0.7950569999999999 0.48249899999999996 1.0000\n O O32 1.0 0.879688 0.8971889999999999 0.084631 1.0000\n O O33 1.0 0.8125580000000001 0.29505699999999996 0.415369 1.0000\n O O34 1.0 0.704943 0.187442 0.084631 1.0000\n O O35 1.0 0.7950570000000001 0.9153689999999999 0.812558 1.0000\n O O36 1.0 0.29505699999999985 0.982499 0.37968799999999986 1.0000\n O O37 1.0 0.602811 0.41536899999999993 0.12031199999999999 1.0000\n O O38 1.0 0.41536899999999993 0.3125579999999999 0.795057 1.0000\n O O39 1.0 0.517501 0.120312 0.704943 1.0000\n O O40 1.0 0.9153689999999999 0.620312 0.602811 1.0000\n O O41 1.0 0.982499 0.18744199999999997 0.10281099999999997 1.0000\n O O42 1.0 0.897189 0.5175009999999999 0.31255799999999984 1.0000\n O O43 1.0 0.397189 0.312558 0.517501 1.0000\n O O44 1.0 0.7950569999999999 0.3796879999999998 0.9824989999999999 1.0000\n O O45 1.0 0.897189 0.8796879999999999 0.584631 1.0000\n O O46 1.0 0.6874419999999999 0.6028109999999999 0.9824989999999999 1.0000\n O O47 1.0 0.9153689999999999 0.7950569999999998 0.31255799999999984 1.0000\n O O48 1.0 0.687442 0.584631 0.704943 1.0000\n Rn Rn1 1.0 0.336911544 0.7585402960000001 0.807241248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3f0f188-c070-43ad-b506-9c8356f7914c", "mp_id": "mp-29817", "action_prompt": "Insert a Ce atom in the line between atoms at indices 38 and 65, and the inserted atom must be 4.57 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga8P16I72\n_chemical_formula_sum \"Ga8 P16 I72\"\n_cell_length_a 11.478636\n_cell_length_b 18.887677\n_cell_length_c 21.713497\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.126946 0.221272 0.120717 1.0000\n Ga Ga2 1.0 0.626946 0.278728 0.879283 1.0000\n Ga Ga3 1.0 0.8730539999999999 0.721272 0.3792829999999999 1.0000\n Ga Ga4 1.0 0.373054 0.778728 0.620717 1.0000\n Ga Ga5 1.0 0.8730539999999999 0.778728 0.879283 1.0000\n Ga Ga6 1.0 0.373054 0.721272 0.120717 1.0000\n Ga Ga7 1.0 0.126946 0.278728 0.620717 1.0000\n Ga Ga8 1.0 0.626946 0.221272 0.3792829999999999 1.0000\n P P1 1.0 0.8067679999999999 0.49558 0.13370799999999997 1.0000\n P P2 1.0 0.306768 0.0044199999999999995 0.866292 1.0000\n P P3 1.0 0.193232 0.9955799999999999 0.36629199999999995 1.0000\n P P4 1.0 0.693232 0.5044199999999999 0.633708 1.0000\n P P5 1.0 0.193232 0.5044199999999999 0.866292 1.0000\n P P6 1.0 0.693232 0.9955799999999999 0.13370799999999997 1.0000\n P P7 1.0 0.8067679999999999 0.0044199999999999995 0.633708 1.0000\n P P8 1.0 0.306768 0.49558 0.36629199999999995 1.0000\n P P9 1.0 0.671296 0.42499 0.08799 1.0000\n P P10 1.0 0.171296 0.07501 0.91201 1.0000\n P P11 1.0 0.328704 0.9249899999999999 0.41200999999999993 1.0000\n P P12 1.0 0.828704 0.57501 0.58799 1.0000\n P P13 1.0 0.328704 0.57501 0.91201 1.0000\n P P14 1.0 0.828704 0.9249899999999999 0.08799 1.0000\n P P15 1.0 0.671296 0.07501 0.58799 1.0000\n P P16 1.0 0.171296 0.42499 0.41200999999999993 1.0000\n I I1 1.0 0.9938479999999998 0.211892 0.21493099999999996 1.0000\n I I2 1.0 0.493848 0.288108 0.7850689999999998 1.0000\n I I3 1.0 0.006152 0.711892 0.285069 1.0000\n I I4 1.0 0.506152 0.7881079999999998 0.714931 1.0000\n I I5 1.0 0.006152 0.7881079999999998 0.7850689999999998 1.0000\n I I6 1.0 0.506152 0.711892 0.21493099999999996 1.0000\n I I7 1.0 0.9938479999999998 0.288108 0.714931 1.0000\n I I8 1.0 0.493848 0.211892 0.285069 1.0000\n I I9 1.0 0.272514 0.11299799999999999 0.12121699999999999 1.0000\n I I10 1.0 0.7725139999999999 0.387002 0.8787829999999999 1.0000\n I I11 1.0 0.727486 0.612998 0.3787829999999999 1.0000\n I I12 1.0 0.227486 0.887002 0.621217 1.0000\n I I13 1.0 0.727486 0.887002 0.8787829999999999 1.0000\n I I14 1.0 0.227486 0.612998 0.12121699999999999 1.0000\n I I15 1.0 0.272514 0.387002 0.621217 1.0000\n I I16 1.0 0.7725139999999999 0.11299799999999999 0.3787829999999999 1.0000\n I I17 1.0 0.023225 0.222964 0.015859999999999996 1.0000\n I I18 1.0 0.523225 0.27703599999999995 0.9841399999999998 1.0000\n I I19 1.0 0.976775 0.722964 0.48413999999999996 1.0000\n I I20 1.0 0.476775 0.777036 0.51586 1.0000\n I I21 1.0 0.976775 0.777036 0.9841399999999998 1.0000\n I I22 1.0 0.476775 0.722964 0.015859999999999996 1.0000\n I I23 1.0 0.023225 0.27703599999999995 0.51586 1.0000\n I I24 1.0 0.523225 0.222964 0.48413999999999996 1.0000\n I I25 1.0 0.246717 0.338576 0.12954 1.0000\n I I26 1.0 0.746717 0.161424 0.87046 1.0000\n I I27 1.0 0.753283 0.8385759999999999 0.37046 1.0000\n I I28 1.0 0.253283 0.661424 0.6295399999999999 1.0000\n I I29 1.0 0.753283 0.661424 0.87046 1.0000\n I I30 1.0 0.253283 0.8385759999999999 0.12954 1.0000\n I I31 1.0 0.246717 0.161424 0.6295399999999999 1.0000\n I I32 1.0 0.746717 0.338576 0.37046 1.0000\n I I33 1.0 0.765962 0.5426409999999999 0.237424 1.0000\n I I34 1.0 0.265962 0.957359 0.7625759999999999 1.0000\n I I35 1.0 0.234038 0.042641 0.2625759999999999 1.0000\n I I36 1.0 0.7340379999999999 0.45735899999999996 0.7374239999999999 1.0000\n I I37 1.0 0.234038 0.45735899999999996 0.7625759999999999 1.0000\n I I38 1.0 0.7340379999999999 0.042641 0.237424 1.0000\n I I39 1.0 0.765962 0.957359 0.7374239999999999 1.0000\n I I40 1.0 0.265962 0.5426409999999999 0.2625759999999999 1.0000\n I I41 1.0 0.990753 0.42736099999999994 0.132617 1.0000\n I I42 1.0 0.490753 0.072639 0.867383 1.0000\n I I43 1.0 0.009247 0.927361 0.36738299999999996 1.0000\n I I44 1.0 0.509247 0.572639 0.6326169999999999 1.0000\n I I45 1.0 0.009247 0.572639 0.867383 1.0000\n I I46 1.0 0.509247 0.927361 0.132617 1.0000\n I I47 1.0 0.990753 0.072639 0.6326169999999999 1.0000\n I I48 1.0 0.490753 0.42736099999999994 0.36738299999999996 1.0000\n I I49 1.0 0.8279939999999999 0.594292 0.062337 1.0000\n I I50 1.0 0.327994 0.9057079999999998 0.937663 1.0000\n I I51 1.0 0.172006 0.094292 0.43766299999999997 1.0000\n I I52 1.0 0.672006 0.405708 0.562337 1.0000\n I I53 1.0 0.172006 0.405708 0.937663 1.0000\n I I54 1.0 0.672006 0.094292 0.062337 1.0000\n I I55 1.0 0.8279939999999999 0.9057079999999998 0.562337 1.0000\n I I56 1.0 0.327994 0.594292 0.43766299999999997 1.0000\n I I57 1.0 0.650125 0.338597 0.17166899999999996 1.0000\n I I58 1.0 0.150125 0.16140299999999996 0.8283309999999998 1.0000\n I I59 1.0 0.34987499999999994 0.838597 0.328331 1.0000\n I I60 1.0 0.849875 0.661403 0.671669 1.0000\n I I61 1.0 0.34987499999999994 0.661403 0.8283309999999998 1.0000\n I I62 1.0 0.849875 0.838597 0.17166899999999996 1.0000\n I I63 1.0 0.650125 0.16140299999999996 0.671669 1.0000\n I I64 1.0 0.150125 0.338597 0.328331 1.0000\n I I65 1.0 0.501695 0.503372 0.101369 1.0000\n I I66 1.0 0.0016949999999999997 0.996628 0.8986309999999997 1.0000\n I I67 1.0 0.498305 0.003372 0.398631 1.0000\n I I68 1.0 0.9983049999999999 0.496628 0.601369 1.0000\n I I69 1.0 0.498305 0.496628 0.8986309999999997 1.0000\n I I70 1.0 0.9983049999999999 0.003372 0.101369 1.0000\n I I71 1.0 0.501695 0.996628 0.601369 1.0000\n I I72 1.0 0.0016949999999999997 0.503372 0.398631 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga8P16I72Ce\n_chemical_formula_sum \"Ga8 P16 I72 Ce1\"\n_cell_length_a 11.478636\n_cell_length_b 18.887677\n_cell_length_c 21.713497\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.126946 0.221272 0.120717 1.0000\n Ga Ga2 1.0 0.626946 0.278728 0.879283 1.0000\n Ga Ga3 1.0 0.8730539999999999 0.721272 0.3792829999999999 1.0000\n Ga Ga4 1.0 0.373054 0.778728 0.620717 1.0000\n Ga Ga5 1.0 0.8730539999999999 0.778728 0.879283 1.0000\n Ga Ga6 1.0 0.373054 0.721272 0.120717 1.0000\n Ga Ga7 1.0 0.126946 0.278728 0.620717 1.0000\n Ga Ga8 1.0 0.626946 0.221272 0.3792829999999999 1.0000\n P P1 1.0 0.8067679999999999 0.49558 0.13370799999999997 1.0000\n P P2 1.0 0.306768 0.0044199999999999995 0.866292 1.0000\n P P3 1.0 0.193232 0.9955799999999999 0.36629199999999995 1.0000\n P P4 1.0 0.693232 0.5044199999999999 0.633708 1.0000\n P P5 1.0 0.193232 0.5044199999999999 0.866292 1.0000\n P P6 1.0 0.693232 0.9955799999999999 0.13370799999999997 1.0000\n P P7 1.0 0.8067679999999999 0.0044199999999999995 0.633708 1.0000\n P P8 1.0 0.306768 0.49558 0.36629199999999995 1.0000\n P P9 1.0 0.671296 0.42499 0.08799 1.0000\n P P10 1.0 0.171296 0.07501 0.91201 1.0000\n P P11 1.0 0.328704 0.9249899999999999 0.41200999999999993 1.0000\n P P12 1.0 0.828704 0.57501 0.58799 1.0000\n P P13 1.0 0.328704 0.57501 0.91201 1.0000\n P P14 1.0 0.828704 0.9249899999999999 0.08799 1.0000\n P P15 1.0 0.671296 0.07501 0.58799 1.0000\n P P16 1.0 0.171296 0.42499 0.41200999999999993 1.0000\n I I1 1.0 0.9938479999999998 0.211892 0.21493099999999996 1.0000\n I I2 1.0 0.493848 0.288108 0.7850689999999998 1.0000\n I I3 1.0 0.006152 0.711892 0.285069 1.0000\n I I4 1.0 0.506152 0.7881079999999998 0.714931 1.0000\n I I5 1.0 0.006152 0.7881079999999998 0.7850689999999998 1.0000\n I I6 1.0 0.506152 0.711892 0.21493099999999996 1.0000\n I I7 1.0 0.9938479999999998 0.288108 0.714931 1.0000\n I I8 1.0 0.493848 0.211892 0.285069 1.0000\n I I9 1.0 0.272514 0.11299799999999999 0.12121699999999999 1.0000\n I I10 1.0 0.7725139999999999 0.387002 0.8787829999999999 1.0000\n I I11 1.0 0.727486 0.612998 0.3787829999999999 1.0000\n I I12 1.0 0.227486 0.887002 0.621217 1.0000\n I I13 1.0 0.727486 0.887002 0.8787829999999999 1.0000\n I I14 1.0 0.227486 0.612998 0.12121699999999999 1.0000\n I I15 1.0 0.272514 0.387002 0.621217 1.0000\n I I16 1.0 0.7725139999999999 0.11299799999999999 0.3787829999999999 1.0000\n I I17 1.0 0.023225 0.222964 0.015859999999999996 1.0000\n I I18 1.0 0.523225 0.27703599999999995 0.9841399999999998 1.0000\n I I19 1.0 0.976775 0.722964 0.48413999999999996 1.0000\n I I20 1.0 0.476775 0.777036 0.51586 1.0000\n I I21 1.0 0.976775 0.777036 0.9841399999999998 1.0000\n I I22 1.0 0.476775 0.722964 0.015859999999999996 1.0000\n I I23 1.0 0.023225 0.27703599999999995 0.51586 1.0000\n I I24 1.0 0.523225 0.222964 0.48413999999999996 1.0000\n I I25 1.0 0.246717 0.338576 0.12954 1.0000\n I I26 1.0 0.746717 0.161424 0.87046 1.0000\n I I27 1.0 0.753283 0.8385759999999999 0.37046 1.0000\n I I28 1.0 0.253283 0.661424 0.6295399999999999 1.0000\n I I29 1.0 0.753283 0.661424 0.87046 1.0000\n I I30 1.0 0.253283 0.8385759999999999 0.12954 1.0000\n I I31 1.0 0.246717 0.161424 0.6295399999999999 1.0000\n I I32 1.0 0.746717 0.338576 0.37046 1.0000\n I I33 1.0 0.765962 0.5426409999999999 0.237424 1.0000\n I I34 1.0 0.265962 0.957359 0.7625759999999999 1.0000\n I I35 1.0 0.234038 0.042641 0.2625759999999999 1.0000\n I I36 1.0 0.7340379999999999 0.45735899999999996 0.7374239999999999 1.0000\n I I37 1.0 0.234038 0.45735899999999996 0.7625759999999999 1.0000\n I I38 1.0 0.7340379999999999 0.042641 0.237424 1.0000\n I I39 1.0 0.765962 0.957359 0.7374239999999999 1.0000\n I I40 1.0 0.265962 0.5426409999999999 0.2625759999999999 1.0000\n I I41 1.0 0.990753 0.42736099999999994 0.132617 1.0000\n I I42 1.0 0.490753 0.072639 0.867383 1.0000\n I I43 1.0 0.009247 0.927361 0.36738299999999996 1.0000\n I I44 1.0 0.509247 0.572639 0.6326169999999999 1.0000\n I I45 1.0 0.009247 0.572639 0.867383 1.0000\n I I46 1.0 0.509247 0.927361 0.132617 1.0000\n I I47 1.0 0.990753 0.072639 0.6326169999999999 1.0000\n I I48 1.0 0.490753 0.42736099999999994 0.36738299999999996 1.0000\n I I49 1.0 0.8279939999999999 0.594292 0.062337 1.0000\n I I50 1.0 0.327994 0.9057079999999998 0.937663 1.0000\n I I51 1.0 0.172006 0.094292 0.43766299999999997 1.0000\n I I52 1.0 0.672006 0.405708 0.562337 1.0000\n I I53 1.0 0.172006 0.405708 0.937663 1.0000\n I I54 1.0 0.672006 0.094292 0.062337 1.0000\n I I55 1.0 0.8279939999999999 0.9057079999999998 0.562337 1.0000\n I I56 1.0 0.327994 0.594292 0.43766299999999997 1.0000\n I I57 1.0 0.650125 0.338597 0.17166899999999996 1.0000\n I I58 1.0 0.150125 0.16140299999999996 0.8283309999999998 1.0000\n I I59 1.0 0.34987499999999994 0.838597 0.328331 1.0000\n I I60 1.0 0.849875 0.661403 0.671669 1.0000\n I I61 1.0 0.34987499999999994 0.661403 0.8283309999999998 1.0000\n I I62 1.0 0.849875 0.838597 0.17166899999999996 1.0000\n I I63 1.0 0.650125 0.16140299999999996 0.671669 1.0000\n I I64 1.0 0.150125 0.338597 0.328331 1.0000\n I I65 1.0 0.501695 0.503372 0.101369 1.0000\n I I66 1.0 0.0016949999999999997 0.996628 0.8986309999999997 1.0000\n I I67 1.0 0.498305 0.003372 0.398631 1.0000\n I I68 1.0 0.9983049999999999 0.496628 0.601369 1.0000\n I I69 1.0 0.498305 0.496628 0.8986309999999997 1.0000\n I I70 1.0 0.9983049999999999 0.003372 0.101369 1.0000\n I I71 1.0 0.501695 0.996628 0.601369 1.0000\n I I72 1.0 0.0016949999999999997 0.503372 0.398631 1.0000\n Ce Ce1 1.0 0.391672494 0.215359802 0.755623636 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a186703f-8efd-4f2f-ae3d-c9284cf3c568", "mp_id": "mp-763831", "action_prompt": "Insert a Ts atom in the line between atoms at indices 16 and 19, and the inserted atom must be 5.26 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Mn2O8F4\n_chemical_formula_sum \"Li16 Mn2 O8 F4\"\n_cell_length_a 5.68516989\n_cell_length_b 5.68516989\n_cell_length_c 10.88214\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.47845378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.686774 0.686774 0.273934 1.0000\n Li Li2 1.0 0.592131 0.592131 0.627568 1.0000\n Li Li3 1.0 0.407869 0.40786900000000004 0.127568 1.0000\n Li Li4 1.0 0.313226 0.313226 0.773934 1.0000\n Li Li5 1.0 0.331577 0.654848 0.902761 1.0000\n Li Li6 1.0 0.345152 0.668423 0.4027609999999999 1.0000\n Li Li7 1.0 0.002185999999999987 0.306347 0.263479 1.0000\n Li Li8 1.0 0.007556999999999968 0.384971 0.638807 1.0000\n Li Li9 1.0 0.992443 0.615029 0.138807 1.0000\n Li Li10 1.0 0.6936530000000001 0.9978140000000001 0.763479 1.0000\n Li Li11 1.0 0.997814 0.693653 0.763479 1.0000\n Li Li12 1.0 0.615029 0.992443 0.138807 1.0000\n Li Li13 1.0 0.668423 0.345152 0.4027609999999999 1.0000\n Li Li14 1.0 0.654848 0.33157700000000007 0.902761 1.0000\n Li Li15 1.0 0.384971 0.007557 0.638807 1.0000\n Li Li16 1.0 0.306347 0.002186 0.263479 1.0000\n Mn Mn1 1.0 0.974154 0.974154 0.500254 1.0000\n Mn Mn2 1.0 0.025846 0.025846 0.000254 1.0000\n O O1 1.0 0.650282 0.650282 0.45097699999999996 1.0000\n O O2 1.0 0.349718 0.349718 0.9509769999999999 1.0000\n O O3 1.0 0.334287 0.673597 0.718504 1.0000\n O O4 1.0 0.015678 0.015678 0.684895 1.0000\n O O5 1.0 0.326403 0.665713 0.21850399999999998 1.0000\n O O6 1.0 0.9843220000000001 0.984322 0.184895 1.0000\n O O7 1.0 0.665713 0.326403 0.21850399999999998 1.0000\n O O8 1.0 0.673597 0.334287 0.718504 1.0000\n F F1 1.0 0.003979999999999999 0.351883 0.450496 1.0000\n F F2 1.0 0.648117 0.99602 0.950496 1.0000\n F F3 1.0 0.99602 0.648117 0.950496 1.0000\n F F4 1.0 0.351883 0.00398 0.450496 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Mn2O8F4Ts\n_chemical_formula_sum \"Li16 Mn2 O8 F4 Ts1\"\n_cell_length_a 5.68516989\n_cell_length_b 5.68516989\n_cell_length_c 10.88214\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.47845378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.686774 0.686774 0.273934 1.0000\n Li Li2 1.0 0.592131 0.592131 0.627568 1.0000\n Li Li3 1.0 0.407869 0.40786900000000004 0.127568 1.0000\n Li Li4 1.0 0.313226 0.313226 0.773934 1.0000\n Li Li5 1.0 0.331577 0.654848 0.902761 1.0000\n Li Li6 1.0 0.345152 0.668423 0.4027609999999999 1.0000\n Li Li7 1.0 0.002185999999999987 0.306347 0.263479 1.0000\n Li Li8 1.0 0.007556999999999968 0.384971 0.638807 1.0000\n Li Li9 1.0 0.992443 0.615029 0.138807 1.0000\n Li Li10 1.0 0.6936530000000001 0.9978140000000001 0.763479 1.0000\n Li Li11 1.0 0.997814 0.693653 0.763479 1.0000\n Li Li12 1.0 0.615029 0.992443 0.138807 1.0000\n Li Li13 1.0 0.668423 0.345152 0.4027609999999999 1.0000\n Li Li14 1.0 0.654848 0.33157700000000007 0.902761 1.0000\n Li Li15 1.0 0.384971 0.007557 0.638807 1.0000\n Li Li16 1.0 0.306347 0.002186 0.263479 1.0000\n Mn Mn1 1.0 0.974154 0.974154 0.500254 1.0000\n Mn Mn2 1.0 0.025846 0.025846 0.000254 1.0000\n O O1 1.0 0.650282 0.650282 0.45097699999999996 1.0000\n O O2 1.0 0.349718 0.349718 0.9509769999999999 1.0000\n O O3 1.0 0.334287 0.673597 0.718504 1.0000\n O O4 1.0 0.015678 0.015678 0.684895 1.0000\n O O5 1.0 0.326403 0.665713 0.21850399999999998 1.0000\n O O6 1.0 0.9843220000000001 0.984322 0.184895 1.0000\n O O7 1.0 0.665713 0.326403 0.21850399999999998 1.0000\n O O8 1.0 0.673597 0.334287 0.718504 1.0000\n F F1 1.0 0.003979999999999999 0.351883 0.450496 1.0000\n F F2 1.0 0.648117 0.99602 0.950496 1.0000\n F F3 1.0 0.99602 0.648117 0.950496 1.0000\n F F4 1.0 0.351883 0.00398 0.450496 1.0000\n Ts Ts1 1.0 0.43339242399999994 0.43339242400000005 0.8905801179999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bec373fa-ebe9-4a3a-8c60-bf82e69c1cf9", "mp_id": "mp-758458", "action_prompt": "Insert a Re atom in the line between atoms at indices 6 and 30, and the inserted atom must be 6.02 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4P16O48\n_chemical_formula_sum \"Li4 V4 P16 O48\"\n_cell_length_a 8.879103\n_cell_length_b 7.147007\n_cell_length_c 15.863987029999999\n_cell_angle_alpha 64.71297704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46656400000000003 0.40698099999999987 0.11988100000000004 1.0000\n Li Li2 1.0 0.9665640000000001 0.5930189999999999 0.380119 1.0000\n Li Li3 1.0 0.033436 0.4069809999999997 0.6198810000000003 1.0000\n Li Li4 1.0 0.533436 0.5930189999999999 0.880119 1.0000\n V V1 1.0 0.250625 0.846276 0.157637 1.0000\n V V2 1.0 0.750625 0.15372399999999983 0.34236300000000014 1.0000\n V V3 1.0 0.24937500000000004 0.8462759999999998 0.6576370000000001 1.0000\n V V4 1.0 0.7493750000000001 0.15372400000000003 0.842363 1.0000\n P P1 1.0 0.7440710000000001 0.21430399999999994 0.041338 1.0000\n P P2 1.0 0.669201 0.8046069999999997 0.058875000000000004 1.0000\n P P3 1.0 0.9240120000000001 0.57541 0.180745 1.0000\n P P4 1.0 0.995914 0.18165199999999987 0.1765410000000001 1.0000\n P P5 1.0 0.424012 0.4245899999999997 0.3192550000000002 1.0000\n P P6 1.0 0.495914 0.8183479999999993 0.323459 1.0000\n P P7 1.0 0.169201 0.19539300000000007 0.441125 1.0000\n P P8 1.0 0.24407100000000007 0.7856959999999992 0.4586620000000002 1.0000\n P P9 1.0 0.755929 0.21430399999999997 0.541338 1.0000\n P P10 1.0 0.830799 0.8046069999999994 0.5588750000000003 1.0000\n P P11 1.0 0.5040860000000003 0.18165199999999965 0.6765410000000003 1.0000\n P P12 1.0 0.575988 0.5754099999999999 0.6807450000000002 1.0000\n P P13 1.0 0.004086 0.8183479999999994 0.8234590000000004 1.0000\n P P14 1.0 0.075988 0.4245900000000001 0.819255 1.0000\n P P15 1.0 0.330799 0.19539299999999982 0.941125 1.0000\n P P16 1.0 0.25592900000000013 0.7856960000000001 0.958662 1.0000\n O O1 1.0 0.337732 0.09719000000000001 0.046625 1.0000\n O O2 1.0 0.223259 0.7408829999999996 0.05892100000000002 1.0000\n O O3 1.0 0.643605 0.357346 0.06042800000000002 1.0000\n O O4 1.0 0.8342060000000001 0.695632 0.084271 1.0000\n O O5 1.0 0.909708 0.2003549999999999 0.08488500000000003 1.0000\n O O6 1.0 0.68362 0.9809679999999998 0.09687100000000003 1.0000\n O O7 1.0 0.54316 0.668895 0.11086200000000003 1.0000\n O O8 1.0 0.025340000000000005 0.41983899999999996 0.155811 1.0000\n O O9 1.0 0.146149 0.08920099999999999 0.175736 1.0000\n O O10 1.0 0.026874 0.724196 0.197663 1.0000\n O O11 1.0 0.31227800000000017 0.540205 0.24289 1.0000\n O O12 1.0 0.4003150000000001 0.918055 0.23731600000000008 1.0000\n O O13 1.0 0.812278 0.4597949999999998 0.25711000000000006 1.0000\n O O14 1.0 0.9003140000000003 0.08194499999999996 0.262684 1.0000\n O O15 1.0 0.526874 0.27580399999999994 0.302337 1.0000\n O O16 1.0 0.5253400000000003 0.580161 0.3441890000000002 1.0000\n O O17 1.0 0.646149 0.910799 0.324264 1.0000\n O O18 1.0 0.04316 0.33110499999999987 0.3891380000000001 1.0000\n O O19 1.0 0.18362 0.01903200000000004 0.403129 1.0000\n O O20 1.0 0.33420600000000006 0.304368 0.415729 1.0000\n O O21 1.0 0.409708 0.7996449999999998 0.4151150000000002 1.0000\n O O22 1.0 0.143605 0.6426540000000001 0.439572 1.0000\n O O23 1.0 0.7232590000000003 0.2591169999999999 0.441079 1.0000\n O O24 1.0 0.8377320000000004 0.9028099999999996 0.45337500000000014 1.0000\n O O25 1.0 0.16226800000000005 0.09719000000000004 0.546625 1.0000\n O O26 1.0 0.276741 0.7408830000000001 0.558921 1.0000\n O O27 1.0 0.8563950000000004 0.35734599999999966 0.5604280000000004 1.0000\n O O28 1.0 0.5902920000000003 0.20035499999999995 0.584885 1.0000\n O O29 1.0 0.665794 0.6956319999999994 0.5842710000000003 1.0000\n O O30 1.0 0.8163800000000002 0.9809679999999997 0.596871 1.0000\n O O31 1.0 0.95684 0.6688949999999999 0.6108620000000002 1.0000\n O O32 1.0 0.353851 0.08920099999999961 0.6757360000000003 1.0000\n O O33 1.0 0.47466 0.4198389999999996 0.6558110000000004 1.0000\n O O34 1.0 0.473126 0.7241960000000001 0.697663 1.0000\n O O35 1.0 0.09968500000000001 0.9180550000000001 0.737316 1.0000\n O O36 1.0 0.187722 0.5402050000000002 0.74289 1.0000\n O O37 1.0 0.5996850000000002 0.08194499999999962 0.7626840000000004 1.0000\n O O38 1.0 0.6877220000000002 0.4597949999999997 0.7571100000000002 1.0000\n O O39 1.0 0.9731260000000002 0.2758039999999997 0.8023370000000002 1.0000\n O O40 1.0 0.8538510000000004 0.9107989999999997 0.824264 1.0000\n O O41 1.0 0.97466 0.5801609999999994 0.8441890000000003 1.0000\n O O42 1.0 0.45684 0.3311049999999999 0.889138 1.0000\n O O43 1.0 0.31638 0.01903199999999973 0.9031290000000002 1.0000\n O O44 1.0 0.090292 0.7996449999999996 0.9151150000000003 1.0000\n O O45 1.0 0.165794 0.3043679999999997 0.9157290000000003 1.0000\n O O46 1.0 0.356395 0.642654 0.939572 1.0000\n O O47 1.0 0.776741 0.25911699999999965 0.9410790000000003 1.0000\n O O48 1.0 0.662268 0.9028099999999993 0.9533750000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4P16O48Re\n_chemical_formula_sum \"Li4 V4 P16 O48 Re1\"\n_cell_length_a 8.879103\n_cell_length_b 7.147007\n_cell_length_c 15.863987029999999\n_cell_angle_alpha 64.71297704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46656400000000003 0.40698099999999987 0.11988100000000004 1.0000\n Li Li2 1.0 0.9665640000000001 0.5930189999999999 0.380119 1.0000\n Li Li3 1.0 0.033436 0.4069809999999997 0.6198810000000003 1.0000\n Li Li4 1.0 0.533436 0.5930189999999999 0.880119 1.0000\n V V1 1.0 0.250625 0.846276 0.157637 1.0000\n V V2 1.0 0.750625 0.15372399999999983 0.34236300000000014 1.0000\n V V3 1.0 0.24937500000000004 0.8462759999999998 0.6576370000000001 1.0000\n V V4 1.0 0.7493750000000001 0.15372400000000003 0.842363 1.0000\n P P1 1.0 0.7440710000000001 0.21430399999999994 0.041338 1.0000\n P P2 1.0 0.669201 0.8046069999999997 0.058875000000000004 1.0000\n P P3 1.0 0.9240120000000001 0.57541 0.180745 1.0000\n P P4 1.0 0.995914 0.18165199999999987 0.1765410000000001 1.0000\n P P5 1.0 0.424012 0.4245899999999997 0.3192550000000002 1.0000\n P P6 1.0 0.495914 0.8183479999999993 0.323459 1.0000\n P P7 1.0 0.169201 0.19539300000000007 0.441125 1.0000\n P P8 1.0 0.24407100000000007 0.7856959999999992 0.4586620000000002 1.0000\n P P9 1.0 0.755929 0.21430399999999997 0.541338 1.0000\n P P10 1.0 0.830799 0.8046069999999994 0.5588750000000003 1.0000\n P P11 1.0 0.5040860000000003 0.18165199999999965 0.6765410000000003 1.0000\n P P12 1.0 0.575988 0.5754099999999999 0.6807450000000002 1.0000\n P P13 1.0 0.004086 0.8183479999999994 0.8234590000000004 1.0000\n P P14 1.0 0.075988 0.4245900000000001 0.819255 1.0000\n P P15 1.0 0.330799 0.19539299999999982 0.941125 1.0000\n P P16 1.0 0.25592900000000013 0.7856960000000001 0.958662 1.0000\n O O1 1.0 0.337732 0.09719000000000001 0.046625 1.0000\n O O2 1.0 0.223259 0.7408829999999996 0.05892100000000002 1.0000\n O O3 1.0 0.643605 0.357346 0.06042800000000002 1.0000\n O O4 1.0 0.8342060000000001 0.695632 0.084271 1.0000\n O O5 1.0 0.909708 0.2003549999999999 0.08488500000000003 1.0000\n O O6 1.0 0.68362 0.9809679999999998 0.09687100000000003 1.0000\n O O7 1.0 0.54316 0.668895 0.11086200000000003 1.0000\n O O8 1.0 0.025340000000000005 0.41983899999999996 0.155811 1.0000\n O O9 1.0 0.146149 0.08920099999999999 0.175736 1.0000\n O O10 1.0 0.026874 0.724196 0.197663 1.0000\n O O11 1.0 0.31227800000000017 0.540205 0.24289 1.0000\n O O12 1.0 0.4003150000000001 0.918055 0.23731600000000008 1.0000\n O O13 1.0 0.812278 0.4597949999999998 0.25711000000000006 1.0000\n O O14 1.0 0.9003140000000003 0.08194499999999996 0.262684 1.0000\n O O15 1.0 0.526874 0.27580399999999994 0.302337 1.0000\n O O16 1.0 0.5253400000000003 0.580161 0.3441890000000002 1.0000\n O O17 1.0 0.646149 0.910799 0.324264 1.0000\n O O18 1.0 0.04316 0.33110499999999987 0.3891380000000001 1.0000\n O O19 1.0 0.18362 0.01903200000000004 0.403129 1.0000\n O O20 1.0 0.33420600000000006 0.304368 0.415729 1.0000\n O O21 1.0 0.409708 0.7996449999999998 0.4151150000000002 1.0000\n O O22 1.0 0.143605 0.6426540000000001 0.439572 1.0000\n O O23 1.0 0.7232590000000003 0.2591169999999999 0.441079 1.0000\n O O24 1.0 0.8377320000000004 0.9028099999999996 0.45337500000000014 1.0000\n O O25 1.0 0.16226800000000005 0.09719000000000004 0.546625 1.0000\n O O26 1.0 0.276741 0.7408830000000001 0.558921 1.0000\n O O27 1.0 0.8563950000000004 0.35734599999999966 0.5604280000000004 1.0000\n O O28 1.0 0.5902920000000003 0.20035499999999995 0.584885 1.0000\n O O29 1.0 0.665794 0.6956319999999994 0.5842710000000003 1.0000\n O O30 1.0 0.8163800000000002 0.9809679999999997 0.596871 1.0000\n O O31 1.0 0.95684 0.6688949999999999 0.6108620000000002 1.0000\n O O32 1.0 0.353851 0.08920099999999961 0.6757360000000003 1.0000\n O O33 1.0 0.47466 0.4198389999999996 0.6558110000000004 1.0000\n O O34 1.0 0.473126 0.7241960000000001 0.697663 1.0000\n O O35 1.0 0.09968500000000001 0.9180550000000001 0.737316 1.0000\n O O36 1.0 0.187722 0.5402050000000002 0.74289 1.0000\n O O37 1.0 0.5996850000000002 0.08194499999999962 0.7626840000000004 1.0000\n O O38 1.0 0.6877220000000002 0.4597949999999997 0.7571100000000002 1.0000\n O O39 1.0 0.9731260000000002 0.2758039999999997 0.8023370000000002 1.0000\n O O40 1.0 0.8538510000000004 0.9107989999999997 0.824264 1.0000\n O O41 1.0 0.97466 0.5801609999999994 0.8441890000000003 1.0000\n O O42 1.0 0.45684 0.3311049999999999 0.889138 1.0000\n O O43 1.0 0.31638 0.01903199999999973 0.9031290000000002 1.0000\n O O44 1.0 0.090292 0.7996449999999996 0.9151150000000003 1.0000\n O O45 1.0 0.165794 0.3043679999999997 0.9157290000000003 1.0000\n O O46 1.0 0.356395 0.642654 0.939572 1.0000\n O O47 1.0 0.776741 0.25911699999999965 0.9410790000000003 1.0000\n O O48 1.0 0.662268 0.9028099999999993 0.9533750000000003 1.0000\n Re Re1 1.0 0.43269684 0.7355902559999998 0.3164494000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfaec5a3-91ae-4139-beb0-2da34f7ab547", "mp_id": "mp-1028186", "action_prompt": "Insert a In atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.52 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaCaMg14\n_chemical_formula_sum \"Na1 Ca1 Mg14\"\n_cell_length_a 6.57203517\n_cell_length_b 6.55068295\n_cell_length_c 10.53355028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.89258933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16902682 0.83451291 0.125 1.0000\n Ca Ca1 1.0 0.16812780000000005 0.3340634 0.125 1.0000\n Mg Mg1 1.0 0.16671595 0.33335747 0.625 1.0000\n Mg Mg2 1.0 0.16760109999999998 0.8338000500000001 0.625 1.0000\n Mg Mg3 1.0 0.66327788 0.32784838 0.125 1.0000\n Mg Mg4 1.0 0.6662194800000001 0.33274413 0.625 1.0000\n Mg Mg5 1.0 0.66327788 0.8354285 0.125 1.0000\n Mg Mg6 1.0 0.6662194800000001 0.83347435 0.625 1.0000\n Mg Mg7 1.0 0.3386941 0.16885495 0.38665617 1.0000\n Mg Mg8 1.0 0.3386941 0.16885495 0.8633438299999999 1.0000\n Mg Mg9 1.0 0.3386941 0.66984015 0.38665617 1.0000\n Mg Mg10 1.0 0.3386941 0.66984015 0.8633438299999999 1.0000\n Mg Mg11 1.0 0.82844411 0.16422256 0.38086308 1.0000\n Mg Mg12 1.0 0.82844411 0.16422256 0.8691369199999998 1.0000\n Mg Mg13 1.0 0.8289345 0.66446775 0.375618 1.0000\n Mg Mg14 1.0 0.8289345 0.66446775 0.874382 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaCaMg14In\n_chemical_formula_sum \"Na1 Ca1 Mg14 In1\"\n_cell_length_a 6.57203517\n_cell_length_b 6.55068295\n_cell_length_c 10.53355028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.89258933\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16902682 0.83451291 0.125 1.0000\n Ca Ca1 1.0 0.16812780000000005 0.3340634 0.125 1.0000\n Mg Mg1 1.0 0.16671595 0.33335747 0.625 1.0000\n Mg Mg2 1.0 0.16760109999999998 0.8338000500000001 0.625 1.0000\n Mg Mg3 1.0 0.66327788 0.32784838 0.125 1.0000\n Mg Mg4 1.0 0.6662194800000001 0.33274413 0.625 1.0000\n Mg Mg5 1.0 0.66327788 0.8354285 0.125 1.0000\n Mg Mg6 1.0 0.6662194800000001 0.83347435 0.625 1.0000\n Mg Mg7 1.0 0.3386941 0.16885495 0.38665617 1.0000\n Mg Mg8 1.0 0.3386941 0.16885495 0.8633438299999999 1.0000\n Mg Mg9 1.0 0.3386941 0.66984015 0.38665617 1.0000\n Mg Mg10 1.0 0.3386941 0.66984015 0.8633438299999999 1.0000\n Mg Mg11 1.0 0.82844411 0.16422256 0.38086308 1.0000\n Mg Mg12 1.0 0.82844411 0.16422256 0.8691369199999998 1.0000\n Mg Mg13 1.0 0.8289345 0.66446775 0.375618 1.0000\n Mg Mg14 1.0 0.8289345 0.66446775 0.874382 1.0000\n In In1 1.0 0.53308837254 0.4665260606400001 0.625 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b7356e1-584d-48b7-a49e-62bac9afa251", "mp_id": "mp-1225618", "action_prompt": "Insert a Ds atom in the line between atoms at indices 4 and 12, and the inserted atom must be 1.36 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Ga6Cu11\n_chemical_formula_sum \"Er2 Ga6 Cu11\"\n_cell_length_a 6.56066199\n_cell_length_b 6.560661990000001\n_cell_length_c 6.5606616\n_cell_angle_alpha 83.56990939999999\n_cell_angle_beta 83.56990939999999\n_cell_angle_gamma 83.56991377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6605399999999998 0.6605399999999999 0.66054 1.0000\n Er Er2 1.0 0.33946000000000004 0.3394599999999999 0.33946000000000004 1.0000\n Ga Ga1 1.0 0.343943 0.853513 0.343943 1.0000\n Ga Ga2 1.0 0.343943 0.343943 0.853513 1.0000\n Ga Ga3 1.0 0.8535129999999997 0.343943 0.343943 1.0000\n Ga Ga4 1.0 0.656057 0.146487 0.656057 1.0000\n Ga Ga5 1.0 0.656057 0.656057 0.146487 1.0000\n Ga Ga6 1.0 0.14648699999999992 0.656057 0.656057 1.0000\n Cu Cu1 1.0 0.899695 0.899695 0.899695 1.0000\n Cu Cu2 1.0 0.100305 0.100305 0.100305 1.0000\n Cu Cu3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu6 1.0 0.704493 0.295507 0.0 1.0000\n Cu Cu7 1.0 1.6922423778536357e-17 0.7044929999999998 0.295507 1.0000\n Cu Cu8 1.0 0.2955070000000001 0.0 0.704493 1.0000\n Cu Cu9 1.0 1.2691817833902267e-17 0.2955069999999999 0.704493 1.0000\n Cu Cu10 1.0 0.704493 0.0 0.295507 1.0000\n Cu Cu11 1.0 0.2955070000000001 0.7044929999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Ga6Cu11Ds\n_chemical_formula_sum \"Er2 Ga6 Cu11 Ds1\"\n_cell_length_a 6.56066199\n_cell_length_b 6.560661990000001\n_cell_length_c 6.5606616\n_cell_angle_alpha 83.56990939999999\n_cell_angle_beta 83.56990939999999\n_cell_angle_gamma 83.56991377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6605399999999998 0.6605399999999999 0.66054 1.0000\n Er Er2 1.0 0.33946000000000004 0.3394599999999999 0.33946000000000004 1.0000\n Ga Ga1 1.0 0.343943 0.853513 0.343943 1.0000\n Ga Ga2 1.0 0.343943 0.343943 0.853513 1.0000\n Ga Ga3 1.0 0.8535129999999997 0.343943 0.343943 1.0000\n Ga Ga4 1.0 0.656057 0.146487 0.656057 1.0000\n Ga Ga5 1.0 0.656057 0.656057 0.146487 1.0000\n Ga Ga6 1.0 0.14648699999999992 0.656057 0.656057 1.0000\n Cu Cu1 1.0 0.899695 0.899695 0.899695 1.0000\n Cu Cu2 1.0 0.100305 0.100305 0.100305 1.0000\n Cu Cu3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu6 1.0 0.704493 0.295507 0.0 1.0000\n Cu Cu7 1.0 1.6922423778536357e-17 0.7044929999999998 0.295507 1.0000\n Cu Cu8 1.0 0.2955070000000001 0.0 0.704493 1.0000\n Cu Cu9 1.0 1.2691817833902267e-17 0.2955069999999999 0.704493 1.0000\n Cu Cu10 1.0 0.704493 0.0 0.295507 1.0000\n Cu Cu11 1.0 0.2955070000000001 0.7044929999999998 0.0 1.0000\n Ds Ds1 1.0 0.6665936529999998 0.3781194829999999 0.268619483 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3b78ea3-1bb2-46ae-8c61-b4420cd8f16c", "mp_id": "mp-22781", "action_prompt": "Insert a Ce atom in the line between atoms at indices 25 and 22, and the inserted atom must be 3.72 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Ge4O16\n_chemical_formula_sum \"Mn8 Ge4 O16\"\n_cell_length_a 8.178338\n_cell_length_b 8.178338\n_cell_length_c 8.178338\n_cell_angle_alpha 136.07069021\n_cell_angle_beta 114.18747095\n_cell_angle_gamma 82.53503784\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.782062 0.75 0.03206199999999999 1.0000\n Mn Mn4 1.0 0.21793799999999997 0.24999999999999978 0.9679379999999999 1.0000\n Mn Mn5 1.0 0.6229950000000002 0.622995 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.377005 0.8770050000000004 0.0 1.0000\n Mn Mn7 1.0 0.6229950000000002 0.122995 0.0 1.0000\n Mn Mn8 1.0 0.377005 0.377005 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.26496099999999995 0.881032 0.383929 1.0000\n Ge Ge2 1.0 0.735039 0.11896800000000003 0.616071 1.0000\n Ge Ge3 1.0 0.00289699999999996 0.618968 0.383929 1.0000\n Ge Ge4 1.0 0.9971029999999999 0.381032 0.616071 1.0000\n O O1 1.0 0.627681 0.880783 0.262349 1.0000\n O O2 1.0 0.372319 0.634668 0.253102 1.0000\n O O3 1.0 0.881565 0.6192170000000001 0.746898 1.0000\n O O4 1.0 0.11843399999999986 0.8653319999999999 0.7376509999999998 1.0000\n O O5 1.0 0.3723189999999999 0.11921699999999995 0.7376509999999998 1.0000\n O O6 1.0 0.627681 0.3653320000000003 0.746898 1.0000\n O O7 1.0 0.11843499999999997 0.38078300000000015 0.253102 1.0000\n O O8 1.0 0.881565 0.134668 0.262349 1.0000\n O O9 1.0 0.762027 0.507978 0.254049 1.0000\n O O10 1.0 0.237973 0.492022 0.745951 1.0000\n O O11 1.0 0.2460710000000001 0.9920220000000001 0.254049 1.0000\n O O12 1.0 0.753929 0.007977999999999989 0.745951 1.0000\n O O13 1.0 0.53614 0.75 0.78614 1.0000\n O O14 1.0 0.46386 0.25 0.21386 1.0000\n O O15 1.0 0.9695499999999999 0.25 0.71955 1.0000\n O O16 1.0 0.030449999999999974 0.75 0.2804499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Ge4O16Ce\n_chemical_formula_sum \"Mn8 Ge4 O16 Ce1\"\n_cell_length_a 8.178338\n_cell_length_b 8.178338\n_cell_length_c 8.178338\n_cell_angle_alpha 136.07069021\n_cell_angle_beta 114.18747095\n_cell_angle_gamma 82.53503784\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.782062 0.75 0.03206199999999999 1.0000\n Mn Mn4 1.0 0.21793799999999997 0.24999999999999978 0.9679379999999999 1.0000\n Mn Mn5 1.0 0.6229950000000002 0.622995 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.377005 0.8770050000000004 0.0 1.0000\n Mn Mn7 1.0 0.6229950000000002 0.122995 0.0 1.0000\n Mn Mn8 1.0 0.377005 0.377005 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.26496099999999995 0.881032 0.383929 1.0000\n Ge Ge2 1.0 0.735039 0.11896800000000003 0.616071 1.0000\n Ge Ge3 1.0 0.00289699999999996 0.618968 0.383929 1.0000\n Ge Ge4 1.0 0.9971029999999999 0.381032 0.616071 1.0000\n O O1 1.0 0.627681 0.880783 0.262349 1.0000\n O O2 1.0 0.372319 0.634668 0.253102 1.0000\n O O3 1.0 0.881565 0.6192170000000001 0.746898 1.0000\n O O4 1.0 0.11843399999999986 0.8653319999999999 0.7376509999999998 1.0000\n O O5 1.0 0.3723189999999999 0.11921699999999995 0.7376509999999998 1.0000\n O O6 1.0 0.627681 0.3653320000000003 0.746898 1.0000\n O O7 1.0 0.11843499999999997 0.38078300000000015 0.253102 1.0000\n O O8 1.0 0.881565 0.134668 0.262349 1.0000\n O O9 1.0 0.762027 0.507978 0.254049 1.0000\n O O10 1.0 0.237973 0.492022 0.745951 1.0000\n O O11 1.0 0.2460710000000001 0.9920220000000001 0.254049 1.0000\n O O12 1.0 0.753929 0.007977999999999989 0.745951 1.0000\n O O13 1.0 0.53614 0.75 0.78614 1.0000\n O O14 1.0 0.46386 0.25 0.21386 1.0000\n O O15 1.0 0.9695499999999999 0.25 0.71955 1.0000\n O O16 1.0 0.030449999999999974 0.75 0.2804499999999999 1.0000\n Ce Ce1 1.0 0.3268707190000001 0.716731838 0.239138881 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7ee834f-ba9c-4ed3-8dd2-9c4fb3b36953", "mp_id": "mp-1215240", "action_prompt": "Insert a O atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ti4Pd4\n_chemical_formula_sum \"Zr4 Ti4 Pd4\"\n_cell_length_a 5.3695121\n_cell_length_b 5.48048527\n_cell_length_c 8.698884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.66137671999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.6496189999999997 0.324797 0.5634600000000003 1.0000\n Zr Zr2 1.0 0.32164399999999993 0.660822 0.4405160000000002 1.0000\n Zr Zr3 1.0 0.32164399999999993 0.660822 0.059484 1.0000\n Zr Zr4 1.0 0.6496189999999997 0.324797 0.93654 1.0000\n Ti Ti1 1.0 0.693764 0.846873 0.75 1.0000\n Ti Ti2 1.0 0.820996 0.65241 0.25 1.0000\n Ti Ti3 1.0 0.820951 0.168557 0.25 1.0000\n Ti Ti4 1.0 0.345969 0.172976 0.25 1.0000\n Pd Pd1 1.0 0.988904 0.994489 0.49585000000000007 1.0000\n Pd Pd2 1.0 0.988904 0.994489 0.004150000000000002 1.0000\n Pd Pd3 1.0 0.19897200000000004 0.35628000000000004 0.75 1.0000\n Pd Pd4 1.0 0.199015 0.842688 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ti4Pd4O\n_chemical_formula_sum \"Zr4 Ti4 Pd4 O1\"\n_cell_length_a 5.3695121\n_cell_length_b 5.48048527\n_cell_length_c 8.698884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.66137671999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.6496189999999997 0.324797 0.5634600000000003 1.0000\n Zr Zr2 1.0 0.32164399999999993 0.660822 0.4405160000000002 1.0000\n Zr Zr3 1.0 0.32164399999999993 0.660822 0.059484 1.0000\n Zr Zr4 1.0 0.6496189999999997 0.324797 0.93654 1.0000\n Ti Ti1 1.0 0.693764 0.846873 0.75 1.0000\n Ti Ti2 1.0 0.820996 0.65241 0.25 1.0000\n Ti Ti3 1.0 0.820951 0.168557 0.25 1.0000\n Ti Ti4 1.0 0.345969 0.172976 0.25 1.0000\n Pd Pd1 1.0 0.988904 0.994489 0.49585000000000007 1.0000\n Pd Pd2 1.0 0.988904 0.994489 0.004150000000000002 1.0000\n Pd Pd3 1.0 0.19897200000000004 0.35628000000000004 0.75 1.0000\n Pd Pd4 1.0 0.199015 0.842688 0.75 1.0000\n O O1 1.0 0.5838771799999999 0.791953131 0.2690241620000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afdff3f1-1645-48be-a659-c41404f7453a", "mp_id": "mp-1219272", "action_prompt": "Insert a Pb atom in the line between atoms at indices 36 and 22, and the inserted atom must be 6.16 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4CrFe33C4\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4CrFe33C4Pb\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4 Pb1\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n Pb Pb1 1.0 0.186515192 0.4119486860000001 0.8774923459999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "153a1b5f-09aa-4c77-a66e-548b6bcf8cbd", "mp_id": "mp-1033845", "action_prompt": "Insert a Sr atom in the line between atoms at indices 24 and 21, and the inserted atom must be 5.00 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14BCO16\n_chemical_formula_sum \"Mg14 B1 C1 O16\"\n_cell_length_a 8.50440118\n_cell_length_b 8.50440118\n_cell_length_c 4.19993262\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.24125479 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7587452100000001 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.25292172 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.74707828 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24125479 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25292172 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.7587452100000001 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74707828 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25254423 0.25254423 0.0 1.0000\n Mg Mg12 1.0 0.25254423 0.74745577 0.0 1.0000\n Mg Mg13 1.0 0.74745577 0.25254423 0.0 1.0000\n Mg Mg14 1.0 0.74745577 0.74745577 0.0 1.0000\n B B1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.20604907 0.0 0.0 1.0000\n O O2 1.0 0.22686709 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.79395093 0.0 0.0 1.0000\n O O4 1.0 0.77313291 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24961324000000001 0.24961324000000001 0.4999999999999999 1.0000\n O O6 1.0 0.24961324000000001 0.75038676 0.4999999999999999 1.0000\n O O7 1.0 0.75038676 0.24961324000000001 0.4999999999999999 1.0000\n O O8 1.0 0.75038676 0.75038676 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.20604907 0.0 1.0000\n O O14 1.0 0.0 0.79395093 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.22686709 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.77313291 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14BCO16Sr\n_chemical_formula_sum \"Mg14 B1 C1 O16 Sr1\"\n_cell_length_a 8.50440118\n_cell_length_b 8.50440118\n_cell_length_c 4.19993262\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.24125479 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7587452100000001 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.25292172 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.74707828 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24125479 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25292172 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.7587452100000001 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74707828 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25254423 0.25254423 0.0 1.0000\n Mg Mg12 1.0 0.25254423 0.74745577 0.0 1.0000\n Mg Mg13 1.0 0.74745577 0.25254423 0.0 1.0000\n Mg Mg14 1.0 0.74745577 0.74745577 0.0 1.0000\n B B1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.20604907 0.0 0.0 1.0000\n O O2 1.0 0.22686709 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.79395093 0.0 0.0 1.0000\n O O4 1.0 0.77313291 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24961324000000001 0.24961324000000001 0.4999999999999999 1.0000\n O O6 1.0 0.24961324000000001 0.75038676 0.4999999999999999 1.0000\n O O7 1.0 0.75038676 0.24961324000000001 0.4999999999999999 1.0000\n O O8 1.0 0.75038676 0.75038676 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.20604907 0.0 1.0000\n O O14 1.0 0.0 0.79395093 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.22686709 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.77313291 0.0 1.0000\n Sr Sr1 1.0 0.18571225056000001 0.55828774944 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8f158b5-c341-49d5-8252-6300e5f85e92", "mp_id": "mp-558208", "action_prompt": "Insert a Co atom in the line between atoms at indices 2 and 20, and the inserted atom must be 1.41 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4In4As8O28\n_chemical_formula_sum \"Rb4 In4 As8 O28\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4In4As8O28Co\n_chemical_formula_sum \"Rb4 In4 As8 O28 Co1\"\n_cell_length_a 7.998615\n_cell_length_b 8.86373573\n_cell_length_c 10.69576725\n_cell_angle_alpha 91.16349427\n_cell_angle_beta 89.94365113\n_cell_angle_gamma 105.73091060000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.309565 0.944326 0.187397 1.0000\n Rb Rb2 1.0 0.690435 0.055674 0.812603 1.0000\n Rb Rb3 1.0 0.660588 0.538864 0.682859 1.0000\n Rb Rb4 1.0 0.339412 0.461136 0.317141 1.0000\n In In1 1.0 0.735279 0.76756 0.102141 1.0000\n In In2 1.0 0.26209900000000025 0.7388830000000001 0.595829 1.0000\n In In3 1.0 0.7379010000000004 0.261117 0.40417099999999995 1.0000\n In In4 1.0 0.264721 0.23244000000000004 0.897859 1.0000\n As As1 1.0 0.05118399999999999 0.799078 0.86756 1.0000\n As As2 1.0 0.655343 0.850012 0.42647500000000005 1.0000\n As As3 1.0 0.370961 0.668828 0.9002200000000001 1.0000\n As As4 1.0 0.06837700000000003 0.326573 0.64067 1.0000\n As As5 1.0 0.948816 0.200922 0.13244 1.0000\n As As6 1.0 0.629039 0.331172 0.09977999999999998 1.0000\n As As7 1.0 0.344657 0.149988 0.573525 1.0000\n As As8 1.0 0.931623 0.6734270000000001 0.35933 1.0000\n O O1 1.0 0.1598660000000001 0.257269 0.083062 1.0000\n O O2 1.0 0.138049 0.187733 0.543294 1.0000\n O O3 1.0 0.04353 0.765259 0.709231 1.0000\n O O4 1.0 0.6899470000000003 0.034798 0.48580999999999996 1.0000\n O O5 1.0 0.95647 0.234741 0.290769 1.0000\n O O6 1.0 0.128425 0.665765 0.41415599999999997 1.0000\n O O7 1.0 0.578213 0.22457000000000002 0.23330600000000004 1.0000\n O O8 1.0 0.49289200000000016 0.283411 0.488755 1.0000\n O O9 1.0 0.602444 0.819267 0.271791 1.0000\n O O10 1.0 0.04345499999999998 0.252403 0.788466 1.0000\n O O11 1.0 0.5071080000000003 0.716589 0.511245 1.0000\n O O12 1.0 0.16770899999999994 0.9763400000000001 0.924435 1.0000\n O O13 1.0 0.9565450000000003 0.747597 0.211534 1.0000\n O O14 1.0 0.3975560000000002 0.180733 0.728209 1.0000\n O O15 1.0 0.768152 0.506817 0.372918 1.0000\n O O16 1.0 0.391528 0.48476199999999997 0.8840790000000001 1.0000\n O O17 1.0 0.8510089999999999 0.340717 0.06168 1.0000\n O O18 1.0 0.8715750000000003 0.334235 0.585844 1.0000\n O O19 1.0 0.5089220000000003 0.221237 0.981186 1.0000\n O O20 1.0 0.421787 0.77543 0.766694 1.0000\n O O21 1.0 0.148991 0.659283 0.93832 1.0000\n O O22 1.0 0.608472 0.515238 0.115921 1.0000\n O O23 1.0 0.310053 0.965202 0.51419 1.0000\n O O24 1.0 0.23184800000000003 0.4931830000000001 0.627082 1.0000\n O O25 1.0 0.8401340000000005 0.7427310000000003 0.916938 1.0000\n O O26 1.0 0.4910780000000002 0.778763 0.018814 1.0000\n O O27 1.0 0.861951 0.812267 0.456706 1.0000\n O O28 1.0 0.832291 0.023660000000000004 0.075565 1.0000\n Co Co1 1.0 0.732487326 0.46496211100000007 0.58758113 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b85e2378-43db-402f-9e93-16dd2ae8e04b", "mp_id": "mp-771733", "action_prompt": "Insert a Ds atom in the line between atoms at indices 22 and 15, and the inserted atom must be 1.15 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3MgV8O16\n_chemical_formula_sum \"Li3 Mg1 V8 O16\"\n_cell_length_a 5.99800606\n_cell_length_b 5.99800606\n_cell_length_c 10.32123589\n_cell_angle_alpha 74.18392686\n_cell_angle_beta 74.18392686\n_cell_angle_gamma 60.4045385\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9994170000000003 0.999417 0.001293 1.0000\n Li Li2 1.0 0.6282980000000002 0.628298 0.12236400000000001 1.0000\n Li Li3 1.0 0.12467000000000004 0.12466999999999998 0.629018 1.0000\n Mg Mg1 1.0 0.8142840000000001 0.814284 0.563494 1.0000\n V V1 1.0 0.561282 0.061351 0.307347 1.0000\n V V2 1.0 0.3113270000000001 0.311327 0.066448 1.0000\n V V3 1.0 0.5007450000000002 0.500745 0.4967 1.0000\n V V4 1.0 0.06253 0.06253 0.310702 1.0000\n V V5 1.0 0.061351 0.561282 0.307347 1.0000\n V V6 1.0 0.0533799999999999 0.567454 0.814491 1.0000\n V V7 1.0 0.567454 0.05338000000000002 0.814491 1.0000\n V V8 1.0 0.5633699999999999 0.56337 0.8149099999999999 1.0000\n O O1 1.0 0.415566 0.9709469999999999 0.18514 1.0000\n O O2 1.0 0.4231330000000001 0.4231329999999999 0.178175 1.0000\n O O3 1.0 0.19625600000000007 0.19625599999999999 0.417366 1.0000\n O O4 1.0 0.970947 0.415566 0.18514 1.0000\n O O5 1.0 0.9285060000000002 0.928506 0.20459099999999997 1.0000\n O O6 1.0 0.16904799999999995 0.6969460000000001 0.433227 1.0000\n O O7 1.0 0.696946 0.16904799999999995 0.433227 1.0000\n O O8 1.0 0.6977040000000002 0.697704 0.43338800000000005 1.0000\n O O9 1.0 0.919104 0.919104 0.707664 1.0000\n O O10 1.0 0.928223 0.46087 0.706544 1.0000\n O O11 1.0 0.7019540000000004 0.7019539999999999 0.9226219999999999 1.0000\n O O12 1.0 0.4608699999999999 0.9282229999999999 0.706544 1.0000\n O O13 1.0 0.6532500000000001 0.20277200000000004 0.9278549999999999 1.0000\n O O14 1.0 0.4271610000000002 0.42716100000000007 0.698947 1.0000\n O O15 1.0 0.2027720000000003 0.6532499999999999 0.9278549999999999 1.0000\n O O16 1.0 0.21044600000000005 0.21044600000000002 0.9331149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3MgV8O16Ds\n_chemical_formula_sum \"Li3 Mg1 V8 O16 Ds1\"\n_cell_length_a 5.99800606\n_cell_length_b 5.99800606\n_cell_length_c 10.32123589\n_cell_angle_alpha 74.18392686\n_cell_angle_beta 74.18392686\n_cell_angle_gamma 60.4045385\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9994170000000003 0.999417 0.001293 1.0000\n Li Li2 1.0 0.6282980000000002 0.628298 0.12236400000000001 1.0000\n Li Li3 1.0 0.12467000000000004 0.12466999999999998 0.629018 1.0000\n Mg Mg1 1.0 0.8142840000000001 0.814284 0.563494 1.0000\n V V1 1.0 0.561282 0.061351 0.307347 1.0000\n V V2 1.0 0.3113270000000001 0.311327 0.066448 1.0000\n V V3 1.0 0.5007450000000002 0.500745 0.4967 1.0000\n V V4 1.0 0.06253 0.06253 0.310702 1.0000\n V V5 1.0 0.061351 0.561282 0.307347 1.0000\n V V6 1.0 0.0533799999999999 0.567454 0.814491 1.0000\n V V7 1.0 0.567454 0.05338000000000002 0.814491 1.0000\n V V8 1.0 0.5633699999999999 0.56337 0.8149099999999999 1.0000\n O O1 1.0 0.415566 0.9709469999999999 0.18514 1.0000\n O O2 1.0 0.4231330000000001 0.4231329999999999 0.178175 1.0000\n O O3 1.0 0.19625600000000007 0.19625599999999999 0.417366 1.0000\n O O4 1.0 0.970947 0.415566 0.18514 1.0000\n O O5 1.0 0.9285060000000002 0.928506 0.20459099999999997 1.0000\n O O6 1.0 0.16904799999999995 0.6969460000000001 0.433227 1.0000\n O O7 1.0 0.696946 0.16904799999999995 0.433227 1.0000\n O O8 1.0 0.6977040000000002 0.697704 0.43338800000000005 1.0000\n O O9 1.0 0.919104 0.919104 0.707664 1.0000\n O O10 1.0 0.928223 0.46087 0.706544 1.0000\n O O11 1.0 0.7019540000000004 0.7019539999999999 0.9226219999999999 1.0000\n O O12 1.0 0.4608699999999999 0.9282229999999999 0.706544 1.0000\n O O13 1.0 0.6532500000000001 0.20277200000000004 0.9278549999999999 1.0000\n O O14 1.0 0.4271610000000002 0.42716100000000007 0.698947 1.0000\n O O15 1.0 0.2027720000000003 0.6532499999999999 0.9278549999999999 1.0000\n O O16 1.0 0.21044600000000005 0.21044600000000002 0.9331149999999999 1.0000\n Ds Ds1 1.0 0.7414959710000003 0.6598549639999999 0.814212146 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abca4f31-fb6d-4f71-a176-38bcde63e024", "mp_id": "mp-1073003", "action_prompt": "Insert a Yb atom in the line between atoms at indices 19 and 14, and the inserted atom must be 4.89 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si12\n_chemical_formula_sum \"Mg8 Si12\"\n_cell_length_a 5.32799526\n_cell_length_b 5.32799526\n_cell_length_c 17.92475049\n_cell_angle_alpha 89.94280902000001\n_cell_angle_beta 89.94280902000001\n_cell_angle_gamma 45.32534773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.11343100000000005 0.11343099999999996 0.797464 1.0000\n Mg Mg2 1.0 0.47170699999999993 0.471707 0.199816 1.0000\n Mg Mg3 1.0 0.8397190000000002 0.839719 0.905605 1.0000\n Mg Mg4 1.0 0.7455999999999999 0.7456 0.084786 1.0000\n Mg Mg5 1.0 0.7560220000000004 0.7560219999999996 0.28949 1.0000\n Mg Mg6 1.0 0.8167889999999999 0.816789 0.705119 1.0000\n Mg Mg7 1.0 0.20339899999999997 0.203399 0.4225539999999999 1.0000\n Mg Mg8 1.0 0.08815200000000001 0.08815199999999995 0.596186 1.0000\n Si Si1 1.0 0.17679399999999998 0.176794 0.97013 1.0000\n Si Si2 1.0 0.03125 0.03125 0.078413 1.0000\n Si Si3 1.0 0.55415 0.5541499999999999 0.909709 1.0000\n Si Si4 1.0 0.412927 0.412927 0.019899 1.0000\n Si Si5 1.0 0.04835799999999999 0.048358 0.296363 1.0000\n Si Si6 1.0 0.537557 0.537557 0.697595 1.0000\n Si Si7 1.0 0.519349 0.519349 0.481189 1.0000\n Si Si8 1.0 0.7551929999999999 0.755193 0.537864 1.0000\n Si Si9 1.0 0.9032910000000002 0.9032909999999996 0.4266119999999999 1.0000\n Si Si10 1.0 0.3780270000000002 0.37802699999999984 0.593209 1.0000\n Si Si11 1.0 0.3915660000000001 0.391566 0.8053709999999998 1.0000\n Si Si12 1.0 0.19138 0.19138 0.182817 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si12Yb\n_chemical_formula_sum \"Mg8 Si12 Yb1\"\n_cell_length_a 5.32799526\n_cell_length_b 5.32799526\n_cell_length_c 17.92475049\n_cell_angle_alpha 89.94280902000001\n_cell_angle_beta 89.94280902000001\n_cell_angle_gamma 45.32534773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.11343100000000005 0.11343099999999996 0.797464 1.0000\n Mg Mg2 1.0 0.47170699999999993 0.471707 0.199816 1.0000\n Mg Mg3 1.0 0.8397190000000002 0.839719 0.905605 1.0000\n Mg Mg4 1.0 0.7455999999999999 0.7456 0.084786 1.0000\n Mg Mg5 1.0 0.7560220000000004 0.7560219999999996 0.28949 1.0000\n Mg Mg6 1.0 0.8167889999999999 0.816789 0.705119 1.0000\n Mg Mg7 1.0 0.20339899999999997 0.203399 0.4225539999999999 1.0000\n Mg Mg8 1.0 0.08815200000000001 0.08815199999999995 0.596186 1.0000\n Si Si1 1.0 0.17679399999999998 0.176794 0.97013 1.0000\n Si Si2 1.0 0.03125 0.03125 0.078413 1.0000\n Si Si3 1.0 0.55415 0.5541499999999999 0.909709 1.0000\n Si Si4 1.0 0.412927 0.412927 0.019899 1.0000\n Si Si5 1.0 0.04835799999999999 0.048358 0.296363 1.0000\n Si Si6 1.0 0.537557 0.537557 0.697595 1.0000\n Si Si7 1.0 0.519349 0.519349 0.481189 1.0000\n Si Si8 1.0 0.7551929999999999 0.755193 0.537864 1.0000\n Si Si9 1.0 0.9032910000000002 0.9032909999999996 0.4266119999999999 1.0000\n Si Si10 1.0 0.3780270000000002 0.37802699999999984 0.593209 1.0000\n Si Si11 1.0 0.3915660000000001 0.391566 0.8053709999999998 1.0000\n Si Si12 1.0 0.19138 0.19138 0.182817 1.0000\n Yb Yb1 1.0 0.4481797269999999 0.44817972699999997 0.416442276 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ec0733e-0044-401e-966c-788c8e167d19", "mp_id": "mp-542864", "action_prompt": "Insert a Pd atom in the line between atoms at indices 51 and 7, and the inserted atom must be 0.45 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ni2H24S4O28\n_chemical_formula_sum \"Na4 Ni2 H24 S4 O28\"\n_cell_length_a 11.998646\n_cell_length_b 6.011579\n_cell_length_c 8.8819732\n_cell_angle_alpha 76.01844686\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.35502200000000006 0.839655 0.865121 1.0000\n Na Na2 1.0 0.144978 0.839655 0.365121 1.0000\n Na Na3 1.0 0.855022 0.16034499999999996 0.634879 1.0000\n Na Na4 1.0 0.644978 0.160345 0.134879 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.12609 0.59376 0.747035 1.0000\n H H2 1.0 0.62609 0.40624 0.752965 1.0000\n H H3 1.0 0.6895350000000001 0.48819500000000005 0.360033 1.0000\n H H4 1.0 0.41345800000000005 0.825579 0.285235 1.0000\n H H5 1.0 0.055992000000000014 0.15678499999999998 0.902828 1.0000\n H H6 1.0 0.598865 0.565217 0.228356 1.0000\n H H7 1.0 0.555992 0.8432150000000002 0.597172 1.0000\n H H8 1.0 0.098865 0.4347829999999999 0.271644 1.0000\n H H9 1.0 0.4011350000000001 0.4347829999999999 0.771644 1.0000\n H H10 1.0 0.810465 0.4881949999999999 0.860033 1.0000\n H H11 1.0 0.310465 0.5118050000000001 0.6399669999999997 1.0000\n H H12 1.0 0.444008 0.15678499999999998 0.402828 1.0000\n H H13 1.0 0.189535 0.511805 0.139967 1.0000\n H H14 1.0 0.64671 0.835108 0.468123 1.0000\n H H15 1.0 0.08654200000000001 0.825579 0.785235 1.0000\n H H16 1.0 0.913458 0.174421 0.214765 1.0000\n H H17 1.0 0.14671 0.164892 0.031877 1.0000\n H H18 1.0 0.37391 0.59376 0.247035 1.0000\n H H19 1.0 0.35329 0.16489199999999998 0.531877 1.0000\n H H20 1.0 0.9440080000000002 0.843215 0.09717199999999998 1.0000\n H H21 1.0 0.586542 0.17442100000000002 0.714765 1.0000\n H H22 1.0 0.85329 0.835108 0.968123 1.0000\n H H23 1.0 0.8739100000000002 0.40624 0.252965 1.0000\n H H24 1.0 0.901135 0.565217 0.728356 1.0000\n S S1 1.0 0.867938 0.77148 0.413766 1.0000\n S S2 1.0 0.132062 0.22852 0.586234 1.0000\n S S3 1.0 0.632062 0.77148 0.913766 1.0000\n S S4 1.0 0.367938 0.22851999999999997 0.086234 1.0000\n O O1 1.0 0.270856 0.070493 0.095631 1.0000\n O O2 1.0 0.385674 0.550978 0.672468 1.0000\n O O3 1.0 0.072947 0.250573 0.436545 1.0000\n O O4 1.0 0.6710670000000001 0.5405489999999997 0.898848 1.0000\n O O5 1.0 0.17106700000000005 0.45945100000000005 0.601152 1.0000\n O O6 1.0 0.43338200000000004 0.19309300000000001 0.5045919999999999 1.0000\n O O7 1.0 0.6143260000000001 0.4490219999999999 0.327532 1.0000\n O O8 1.0 0.88389 0.329204 0.167038 1.0000\n O O9 1.0 0.44740900000000006 0.12718199999999993 0.214648 1.0000\n O O10 1.0 0.828933 0.540549 0.398848 1.0000\n O O11 1.0 0.566618 0.806907 0.495408 1.0000\n O O12 1.0 0.229144 0.070493 0.595631 1.0000\n O O13 1.0 0.052591 0.12718199999999996 0.714648 1.0000\n O O14 1.0 0.885674 0.4490219999999999 0.827532 1.0000\n O O15 1.0 0.552591 0.8728179999999999 0.7853519999999998 1.0000\n O O16 1.0 0.5729470000000001 0.749427 0.063455 1.0000\n O O17 1.0 0.11611 0.670796 0.832962 1.0000\n O O18 1.0 0.61611 0.329204 0.667038 1.0000\n O O19 1.0 0.06661800000000001 0.193093 0.004591999999999999 1.0000\n O O20 1.0 0.38389000000000006 0.670796 0.332962 1.0000\n O O21 1.0 0.729144 0.929507 0.904369 1.0000\n O O22 1.0 0.947409 0.8728179999999999 0.285352 1.0000\n O O23 1.0 0.9333820000000002 0.8069069999999999 0.995408 1.0000\n O O24 1.0 0.427053 0.250573 0.9365449999999998 1.0000\n O O25 1.0 0.328933 0.45945099999999994 0.101152 1.0000\n O O26 1.0 0.770856 0.929507 0.404369 1.0000\n O O27 1.0 0.927053 0.749427 0.563455 1.0000\n O O28 1.0 0.11432600000000002 0.5509779999999997 0.172468 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ni2H24S4O28Pd\n_chemical_formula_sum \"Na4 Ni2 H24 S4 O28 Pd1\"\n_cell_length_a 11.998646\n_cell_length_b 6.011579\n_cell_length_c 8.8819732\n_cell_angle_alpha 76.01844686\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.35502200000000006 0.839655 0.865121 1.0000\n Na Na2 1.0 0.144978 0.839655 0.365121 1.0000\n Na Na3 1.0 0.855022 0.16034499999999996 0.634879 1.0000\n Na Na4 1.0 0.644978 0.160345 0.134879 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.12609 0.59376 0.747035 1.0000\n H H2 1.0 0.62609 0.40624 0.752965 1.0000\n H H3 1.0 0.6895350000000001 0.48819500000000005 0.360033 1.0000\n H H4 1.0 0.41345800000000005 0.825579 0.285235 1.0000\n H H5 1.0 0.055992000000000014 0.15678499999999998 0.902828 1.0000\n H H6 1.0 0.598865 0.565217 0.228356 1.0000\n H H7 1.0 0.555992 0.8432150000000002 0.597172 1.0000\n H H8 1.0 0.098865 0.4347829999999999 0.271644 1.0000\n H H9 1.0 0.4011350000000001 0.4347829999999999 0.771644 1.0000\n H H10 1.0 0.810465 0.4881949999999999 0.860033 1.0000\n H H11 1.0 0.310465 0.5118050000000001 0.6399669999999997 1.0000\n H H12 1.0 0.444008 0.15678499999999998 0.402828 1.0000\n H H13 1.0 0.189535 0.511805 0.139967 1.0000\n H H14 1.0 0.64671 0.835108 0.468123 1.0000\n H H15 1.0 0.08654200000000001 0.825579 0.785235 1.0000\n H H16 1.0 0.913458 0.174421 0.214765 1.0000\n H H17 1.0 0.14671 0.164892 0.031877 1.0000\n H H18 1.0 0.37391 0.59376 0.247035 1.0000\n H H19 1.0 0.35329 0.16489199999999998 0.531877 1.0000\n H H20 1.0 0.9440080000000002 0.843215 0.09717199999999998 1.0000\n H H21 1.0 0.586542 0.17442100000000002 0.714765 1.0000\n H H22 1.0 0.85329 0.835108 0.968123 1.0000\n H H23 1.0 0.8739100000000002 0.40624 0.252965 1.0000\n H H24 1.0 0.901135 0.565217 0.728356 1.0000\n S S1 1.0 0.867938 0.77148 0.413766 1.0000\n S S2 1.0 0.132062 0.22852 0.586234 1.0000\n S S3 1.0 0.632062 0.77148 0.913766 1.0000\n S S4 1.0 0.367938 0.22851999999999997 0.086234 1.0000\n O O1 1.0 0.270856 0.070493 0.095631 1.0000\n O O2 1.0 0.385674 0.550978 0.672468 1.0000\n O O3 1.0 0.072947 0.250573 0.436545 1.0000\n O O4 1.0 0.6710670000000001 0.5405489999999997 0.898848 1.0000\n O O5 1.0 0.17106700000000005 0.45945100000000005 0.601152 1.0000\n O O6 1.0 0.43338200000000004 0.19309300000000001 0.5045919999999999 1.0000\n O O7 1.0 0.6143260000000001 0.4490219999999999 0.327532 1.0000\n O O8 1.0 0.88389 0.329204 0.167038 1.0000\n O O9 1.0 0.44740900000000006 0.12718199999999993 0.214648 1.0000\n O O10 1.0 0.828933 0.540549 0.398848 1.0000\n O O11 1.0 0.566618 0.806907 0.495408 1.0000\n O O12 1.0 0.229144 0.070493 0.595631 1.0000\n O O13 1.0 0.052591 0.12718199999999996 0.714648 1.0000\n O O14 1.0 0.885674 0.4490219999999999 0.827532 1.0000\n O O15 1.0 0.552591 0.8728179999999999 0.7853519999999998 1.0000\n O O16 1.0 0.5729470000000001 0.749427 0.063455 1.0000\n O O17 1.0 0.11611 0.670796 0.832962 1.0000\n O O18 1.0 0.61611 0.329204 0.667038 1.0000\n O O19 1.0 0.06661800000000001 0.193093 0.004591999999999999 1.0000\n O O20 1.0 0.38389000000000006 0.670796 0.332962 1.0000\n O O21 1.0 0.729144 0.929507 0.904369 1.0000\n O O22 1.0 0.947409 0.8728179999999999 0.285352 1.0000\n O O23 1.0 0.9333820000000002 0.8069069999999999 0.995408 1.0000\n O O24 1.0 0.427053 0.250573 0.9365449999999998 1.0000\n O O25 1.0 0.328933 0.45945099999999994 0.101152 1.0000\n O O26 1.0 0.770856 0.929507 0.404369 1.0000\n O O27 1.0 0.927053 0.749427 0.563455 1.0000\n O O28 1.0 0.11432600000000002 0.5509779999999997 0.172468 1.0000\n Pd Pd1 1.0 0.6206509 0.36425537999999996 0.706134785 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0511b3c-f61a-4e48-8454-8e54fa8a0b58", "mp_id": "mp-554739", "action_prompt": "Insert a Es atom in the line between atoms at indices 50 and 41, and the inserted atom must be 9.11 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural C12I4Cl4O8F24\n_chemical_formula_sum \"C12 I4 Cl4 O8 F24\"\n_cell_length_a 8.01462\n_cell_length_b 10.265198\n_cell_length_c 11.32392698\n_cell_angle_alpha 78.49942135\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.649292 0.42579 0.704638 1.0000\n C C2 1.0 0.2036 0.655111 0.22548 1.0000\n C C3 1.0 0.149292 0.07420999999999997 0.295362 1.0000\n C C4 1.0 0.7964 0.344889 0.7745199999999999 1.0000\n C C5 1.0 0.24214 0.06503800000000001 0.858332 1.0000\n C C6 1.0 0.74214 0.43496199999999996 0.141668 1.0000\n C C7 1.0 0.75786 0.934962 0.141668 1.0000\n C C8 1.0 0.7036 0.844889 0.7745199999999999 1.0000\n C C9 1.0 0.350708 0.5742099999999999 0.295362 1.0000\n C C10 1.0 0.850708 0.92579 0.704638 1.0000\n C C11 1.0 0.2964 0.15511099999999994 0.22548 1.0000\n C C12 1.0 0.25786 0.565038 0.858332 1.0000\n I I1 1.0 0.680964 0.447183 0.334669 1.0000\n I I2 1.0 0.180964 0.052817 0.665331 1.0000\n I I3 1.0 0.819036 0.947183 0.334669 1.0000\n I I4 1.0 0.319036 0.552817 0.665331 1.0000\n Cl Cl1 1.0 0.068251 0.676415 0.594288 1.0000\n Cl Cl2 1.0 0.568251 0.8235850000000001 0.405712 1.0000\n Cl Cl3 1.0 0.431749 0.176415 0.594288 1.0000\n Cl Cl4 1.0 0.931749 0.323585 0.405712 1.0000\n O O1 1.0 0.971658 0.9418419999999997 0.7763030000000001 1.0000\n O O2 1.0 0.65552 0.465045 0.594521 1.0000\n O O3 1.0 0.02834200000000001 0.058158 0.223697 1.0000\n O O4 1.0 0.528342 0.44184199999999996 0.7763030000000001 1.0000\n O O5 1.0 0.15552 0.03495500000000001 0.405479 1.0000\n O O6 1.0 0.34448 0.534955 0.405479 1.0000\n O O7 1.0 0.471658 0.558158 0.223697 1.0000\n O O8 1.0 0.84448 0.9650449999999999 0.594521 1.0000\n F F1 1.0 0.652116 0.8995110000000001 0.8684070000000002 1.0000\n F F2 1.0 0.237841 0.44170099999999984 0.9225600000000002 1.0000\n F F3 1.0 0.117842 0.634821 0.859951 1.0000\n F F4 1.0 0.384165 0.6254650000000002 0.903101 1.0000\n F F5 1.0 0.347884 0.10048900000000001 0.131593 1.0000\n F F6 1.0 0.152116 0.600489 0.131593 1.0000\n F F7 1.0 0.42974700000000016 0.159526 0.298035 1.0000\n F F8 1.0 0.884165 0.874535 0.096899 1.0000\n F F9 1.0 0.882158 0.3651789999999999 0.140049 1.0000\n F F10 1.0 0.617842 0.8651790000000001 0.140049 1.0000\n F F11 1.0 0.252021 0.782392 0.180453 1.0000\n F F12 1.0 0.247979 0.282392 0.180453 1.0000\n F F13 1.0 0.115835 0.125465 0.903101 1.0000\n F F14 1.0 0.752021 0.7176079999999999 0.819547 1.0000\n F F15 1.0 0.070253 0.659526 0.298035 1.0000\n F F16 1.0 0.847884 0.39951099999999995 0.8684070000000002 1.0000\n F F17 1.0 0.570253 0.8404740000000002 0.701965 1.0000\n F F18 1.0 0.762159 0.558299 0.07744 1.0000\n F F19 1.0 0.615835 0.374535 0.096899 1.0000\n F F20 1.0 0.262159 0.9417009999999999 0.9225600000000002 1.0000\n F F21 1.0 0.929747 0.340474 0.701965 1.0000\n F F22 1.0 0.7479790000000003 0.21760799999999994 0.819547 1.0000\n F F23 1.0 0.737841 0.058299 0.07744 1.0000\n F F24 1.0 0.382158 0.134821 0.859951 1.0000\n", "output": "data_image0\n_chemical_formula_structural C12I4Cl4O8F24Es\n_chemical_formula_sum \"C12 I4 Cl4 O8 F24 Es1\"\n_cell_length_a 8.01462\n_cell_length_b 10.265198\n_cell_length_c 11.32392698\n_cell_angle_alpha 78.49942135\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.649292 0.42579 0.704638 1.0000\n C C2 1.0 0.2036 0.655111 0.22548 1.0000\n C C3 1.0 0.149292 0.07420999999999997 0.295362 1.0000\n C C4 1.0 0.7964 0.344889 0.7745199999999999 1.0000\n C C5 1.0 0.24214 0.06503800000000001 0.858332 1.0000\n C C6 1.0 0.74214 0.43496199999999996 0.141668 1.0000\n C C7 1.0 0.75786 0.934962 0.141668 1.0000\n C C8 1.0 0.7036 0.844889 0.7745199999999999 1.0000\n C C9 1.0 0.350708 0.5742099999999999 0.295362 1.0000\n C C10 1.0 0.850708 0.92579 0.704638 1.0000\n C C11 1.0 0.2964 0.15511099999999994 0.22548 1.0000\n C C12 1.0 0.25786 0.565038 0.858332 1.0000\n I I1 1.0 0.680964 0.447183 0.334669 1.0000\n I I2 1.0 0.180964 0.052817 0.665331 1.0000\n I I3 1.0 0.819036 0.947183 0.334669 1.0000\n I I4 1.0 0.319036 0.552817 0.665331 1.0000\n Cl Cl1 1.0 0.068251 0.676415 0.594288 1.0000\n Cl Cl2 1.0 0.568251 0.8235850000000001 0.405712 1.0000\n Cl Cl3 1.0 0.431749 0.176415 0.594288 1.0000\n Cl Cl4 1.0 0.931749 0.323585 0.405712 1.0000\n O O1 1.0 0.971658 0.9418419999999997 0.7763030000000001 1.0000\n O O2 1.0 0.65552 0.465045 0.594521 1.0000\n O O3 1.0 0.02834200000000001 0.058158 0.223697 1.0000\n O O4 1.0 0.528342 0.44184199999999996 0.7763030000000001 1.0000\n O O5 1.0 0.15552 0.03495500000000001 0.405479 1.0000\n O O6 1.0 0.34448 0.534955 0.405479 1.0000\n O O7 1.0 0.471658 0.558158 0.223697 1.0000\n O O8 1.0 0.84448 0.9650449999999999 0.594521 1.0000\n F F1 1.0 0.652116 0.8995110000000001 0.8684070000000002 1.0000\n F F2 1.0 0.237841 0.44170099999999984 0.9225600000000002 1.0000\n F F3 1.0 0.117842 0.634821 0.859951 1.0000\n F F4 1.0 0.384165 0.6254650000000002 0.903101 1.0000\n F F5 1.0 0.347884 0.10048900000000001 0.131593 1.0000\n F F6 1.0 0.152116 0.600489 0.131593 1.0000\n F F7 1.0 0.42974700000000016 0.159526 0.298035 1.0000\n F F8 1.0 0.884165 0.874535 0.096899 1.0000\n F F9 1.0 0.882158 0.3651789999999999 0.140049 1.0000\n F F10 1.0 0.617842 0.8651790000000001 0.140049 1.0000\n F F11 1.0 0.252021 0.782392 0.180453 1.0000\n F F12 1.0 0.247979 0.282392 0.180453 1.0000\n F F13 1.0 0.115835 0.125465 0.903101 1.0000\n F F14 1.0 0.752021 0.7176079999999999 0.819547 1.0000\n F F15 1.0 0.070253 0.659526 0.298035 1.0000\n F F16 1.0 0.847884 0.39951099999999995 0.8684070000000002 1.0000\n F F17 1.0 0.570253 0.8404740000000002 0.701965 1.0000\n F F18 1.0 0.762159 0.558299 0.07744 1.0000\n F F19 1.0 0.615835 0.374535 0.096899 1.0000\n F F20 1.0 0.262159 0.9417009999999999 0.9225600000000002 1.0000\n F F21 1.0 0.929747 0.340474 0.701965 1.0000\n F F22 1.0 0.7479790000000003 0.21760799999999994 0.819547 1.0000\n F F23 1.0 0.737841 0.058299 0.07744 1.0000\n F F24 1.0 0.382158 0.134821 0.859951 1.0000\n Es Es1 1.0 0.74878796 0.567285548 0.650346604 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9d7662d-1d33-4985-97ab-aba2d91329cd", "mp_id": "mp-557497", "action_prompt": "Insert a Ds atom in the line between atoms at indices 56 and 25, and the inserted atom must be 1.74 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Nb22O60\n_chemical_formula_sum \"Pr4 Nb22 O60\"\n_cell_length_a 6.32548054\n_cell_length_b 6.32548054\n_cell_length_c 32.95791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000570000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.33333299999999993 0.666667 0.905255 1.0000\n Pr Pr2 1.0 0.33333299999999993 0.666667 0.594745 1.0000\n Pr Pr3 1.0 0.6666669999999999 0.333333 0.405255 1.0000\n Pr Pr4 1.0 0.6666669999999999 0.333333 0.094745 1.0000\n Nb Nb1 1.0 0.6396539999999996 0.639489 0.192032 1.0000\n Nb Nb2 1.0 0.6394889999999999 0.639654 0.692032 1.0000\n Nb Nb3 1.0 0.36034600000000006 0.999835 0.692032 1.0000\n Nb Nb4 1.0 0.9998349999999998 0.360346 0.307968 1.0000\n Nb Nb5 1.0 0.3557839999999999 0.355784 0.0 1.0000\n Nb Nb6 1.0 0.0 0.644216 0.0 1.0000\n Nb Nb7 1.0 0.36034600000000006 0.999835 0.807968 1.0000\n Nb Nb8 1.0 0.0 0.644216 0.4999999999999999 1.0000\n Nb Nb9 1.0 0.6394889999999999 0.639654 0.807968 1.0000\n Nb Nb10 1.0 0.644216 0.0 0.4999999999999999 1.0000\n Nb Nb11 1.0 0.9998349999999998 0.360346 0.192032 1.0000\n Nb Nb12 1.0 0.0001649999999999737 0.360511 0.807968 1.0000\n Nb Nb13 1.0 0.6666669999999999 0.333333 0.902525 1.0000\n Nb Nb14 1.0 0.6396539999999996 0.639489 0.307968 1.0000\n Nb Nb15 1.0 0.36051099999999997 0.000165 0.192032 1.0000\n Nb Nb16 1.0 0.33333299999999993 0.666667 0.097475 1.0000\n Nb Nb17 1.0 0.3557839999999999 0.355784 0.4999999999999999 1.0000\n Nb Nb18 1.0 0.36051099999999997 0.000165 0.307968 1.0000\n Nb Nb19 1.0 0.33333299999999993 0.666667 0.402525 1.0000\n Nb Nb20 1.0 0.6666669999999999 0.333333 0.597475 1.0000\n Nb Nb21 1.0 0.0001649999999999737 0.360511 0.692032 1.0000\n Nb Nb22 1.0 0.644216 0.0 0.0 1.0000\n O O1 1.0 0.3664139999999999 0.9591139999999999 0.75 1.0000\n O O2 1.0 0.5650189999999999 0.9466529999999999 0.441397 1.0000\n O O3 1.0 0.243483 0.0 0.0 1.0000\n O O4 1.0 0.053347000000000006 0.618365 0.441397 1.0000\n O O5 1.0 0.9996569999999997 0.7523829999999999 0.689736 1.0000\n O O6 1.0 0.00034300000000010597 0.7527260000000001 0.189736 1.0000\n O O7 1.0 0.3754449999999999 0.949013 0.371106 1.0000\n O O8 1.0 0.050987 0.426432 0.128894 1.0000\n O O9 1.0 0.0 0.243483 0.0 1.0000\n O O10 1.0 0.6666669999999999 0.333333 0.014334 1.0000\n O O11 1.0 0.33333299999999993 0.666667 0.675441 1.0000\n O O12 1.0 0.6666669999999999 0.333333 0.802188 1.0000\n O O13 1.0 0.24761699999999995 0.247274 0.689736 1.0000\n O O14 1.0 0.6183649999999999 0.053347 0.558603 1.0000\n O O15 1.0 0.4264319999999999 0.05098699999999999 0.871106 1.0000\n O O16 1.0 0.04088600000000001 0.4073 0.75 1.0000\n O O17 1.0 0.33333299999999993 0.666667 0.985666 1.0000\n O O18 1.0 0.4073 0.040886 0.25 1.0000\n O O19 1.0 0.6666669999999999 0.333333 0.48566600000000004 1.0000\n O O20 1.0 0.243483 0.0 0.4999999999999999 1.0000\n O O21 1.0 0.33333299999999993 0.666667 0.514334 1.0000\n O O22 1.0 0.4264319999999999 0.05098699999999999 0.628894 1.0000\n O O23 1.0 0.5926999999999999 0.633586 0.75 1.0000\n O O24 1.0 0.381635 0.434981 0.058603 1.0000\n O O25 1.0 0.6183649999999999 0.053347 0.941397 1.0000\n O O26 1.0 0.24761699999999995 0.247274 0.810264 1.0000\n O O27 1.0 0.6666669999999999 0.333333 0.697812 1.0000\n O O28 1.0 0.381635 0.434981 0.441397 1.0000\n O O29 1.0 0.33333299999999993 0.666667 0.824559 1.0000\n O O30 1.0 0.0 0.243483 0.4999999999999999 1.0000\n O O31 1.0 0.00034300000000010597 0.7527260000000001 0.310264 1.0000\n O O32 1.0 0.6666669999999999 0.333333 0.175441 1.0000\n O O33 1.0 0.9996569999999997 0.7523829999999999 0.810264 1.0000\n O O34 1.0 0.2472739999999999 0.247617 0.310264 1.0000\n O O35 1.0 0.3754449999999999 0.949013 0.128894 1.0000\n O O36 1.0 0.33333299999999993 0.666667 0.197812 1.0000\n O O37 1.0 0.6666669999999999 0.333333 0.324559 1.0000\n O O38 1.0 0.5650189999999999 0.9466529999999999 0.058603 1.0000\n O O39 1.0 0.624555 0.573568 0.871106 1.0000\n O O40 1.0 0.7523829999999998 0.999657 0.310264 1.0000\n O O41 1.0 0.434981 0.38163499999999995 0.558603 1.0000\n O O42 1.0 0.053347000000000006 0.618365 0.058603 1.0000\n O O43 1.0 0.7527259999999998 0.000343 0.810264 1.0000\n O O44 1.0 0.33333299999999993 0.666667 0.302188 1.0000\n O O45 1.0 0.7523829999999998 0.999657 0.189736 1.0000\n O O46 1.0 0.573568 0.624555 0.371106 1.0000\n O O47 1.0 0.946653 0.565019 0.941397 1.0000\n O O48 1.0 0.9490129999999997 0.375445 0.871106 1.0000\n O O49 1.0 0.9490129999999997 0.375445 0.628894 1.0000\n O O50 1.0 0.6335859999999999 0.5927 0.25 1.0000\n O O51 1.0 0.946653 0.565019 0.558603 1.0000\n O O52 1.0 0.756517 0.756517 0.4999999999999999 1.0000\n O O53 1.0 0.573568 0.624555 0.128894 1.0000\n O O54 1.0 0.2472739999999999 0.247617 0.189736 1.0000\n O O55 1.0 0.050987 0.426432 0.371106 1.0000\n O O56 1.0 0.7527259999999998 0.000343 0.689736 1.0000\n O O57 1.0 0.434981 0.38163499999999995 0.941397 1.0000\n O O58 1.0 0.624555 0.573568 0.628894 1.0000\n O O59 1.0 0.9591139999999998 0.36641399999999996 0.25 1.0000\n O O60 1.0 0.756517 0.756517 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Nb22O60Ds\n_chemical_formula_sum \"Pr4 Nb22 O60 Ds1\"\n_cell_length_a 6.32548054\n_cell_length_b 6.32548054\n_cell_length_c 32.95791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000570000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.33333299999999993 0.666667 0.905255 1.0000\n Pr Pr2 1.0 0.33333299999999993 0.666667 0.594745 1.0000\n Pr Pr3 1.0 0.6666669999999999 0.333333 0.405255 1.0000\n Pr Pr4 1.0 0.6666669999999999 0.333333 0.094745 1.0000\n Nb Nb1 1.0 0.6396539999999996 0.639489 0.192032 1.0000\n Nb Nb2 1.0 0.6394889999999999 0.639654 0.692032 1.0000\n Nb Nb3 1.0 0.36034600000000006 0.999835 0.692032 1.0000\n Nb Nb4 1.0 0.9998349999999998 0.360346 0.307968 1.0000\n Nb Nb5 1.0 0.3557839999999999 0.355784 0.0 1.0000\n Nb Nb6 1.0 0.0 0.644216 0.0 1.0000\n Nb Nb7 1.0 0.36034600000000006 0.999835 0.807968 1.0000\n Nb Nb8 1.0 0.0 0.644216 0.4999999999999999 1.0000\n Nb Nb9 1.0 0.6394889999999999 0.639654 0.807968 1.0000\n Nb Nb10 1.0 0.644216 0.0 0.4999999999999999 1.0000\n Nb Nb11 1.0 0.9998349999999998 0.360346 0.192032 1.0000\n Nb Nb12 1.0 0.0001649999999999737 0.360511 0.807968 1.0000\n Nb Nb13 1.0 0.6666669999999999 0.333333 0.902525 1.0000\n Nb Nb14 1.0 0.6396539999999996 0.639489 0.307968 1.0000\n Nb Nb15 1.0 0.36051099999999997 0.000165 0.192032 1.0000\n Nb Nb16 1.0 0.33333299999999993 0.666667 0.097475 1.0000\n Nb Nb17 1.0 0.3557839999999999 0.355784 0.4999999999999999 1.0000\n Nb Nb18 1.0 0.36051099999999997 0.000165 0.307968 1.0000\n Nb Nb19 1.0 0.33333299999999993 0.666667 0.402525 1.0000\n Nb Nb20 1.0 0.6666669999999999 0.333333 0.597475 1.0000\n Nb Nb21 1.0 0.0001649999999999737 0.360511 0.692032 1.0000\n Nb Nb22 1.0 0.644216 0.0 0.0 1.0000\n O O1 1.0 0.3664139999999999 0.9591139999999999 0.75 1.0000\n O O2 1.0 0.5650189999999999 0.9466529999999999 0.441397 1.0000\n O O3 1.0 0.243483 0.0 0.0 1.0000\n O O4 1.0 0.053347000000000006 0.618365 0.441397 1.0000\n O O5 1.0 0.9996569999999997 0.7523829999999999 0.689736 1.0000\n O O6 1.0 0.00034300000000010597 0.7527260000000001 0.189736 1.0000\n O O7 1.0 0.3754449999999999 0.949013 0.371106 1.0000\n O O8 1.0 0.050987 0.426432 0.128894 1.0000\n O O9 1.0 0.0 0.243483 0.0 1.0000\n O O10 1.0 0.6666669999999999 0.333333 0.014334 1.0000\n O O11 1.0 0.33333299999999993 0.666667 0.675441 1.0000\n O O12 1.0 0.6666669999999999 0.333333 0.802188 1.0000\n O O13 1.0 0.24761699999999995 0.247274 0.689736 1.0000\n O O14 1.0 0.6183649999999999 0.053347 0.558603 1.0000\n O O15 1.0 0.4264319999999999 0.05098699999999999 0.871106 1.0000\n O O16 1.0 0.04088600000000001 0.4073 0.75 1.0000\n O O17 1.0 0.33333299999999993 0.666667 0.985666 1.0000\n O O18 1.0 0.4073 0.040886 0.25 1.0000\n O O19 1.0 0.6666669999999999 0.333333 0.48566600000000004 1.0000\n O O20 1.0 0.243483 0.0 0.4999999999999999 1.0000\n O O21 1.0 0.33333299999999993 0.666667 0.514334 1.0000\n O O22 1.0 0.4264319999999999 0.05098699999999999 0.628894 1.0000\n O O23 1.0 0.5926999999999999 0.633586 0.75 1.0000\n O O24 1.0 0.381635 0.434981 0.058603 1.0000\n O O25 1.0 0.6183649999999999 0.053347 0.941397 1.0000\n O O26 1.0 0.24761699999999995 0.247274 0.810264 1.0000\n O O27 1.0 0.6666669999999999 0.333333 0.697812 1.0000\n O O28 1.0 0.381635 0.434981 0.441397 1.0000\n O O29 1.0 0.33333299999999993 0.666667 0.824559 1.0000\n O O30 1.0 0.0 0.243483 0.4999999999999999 1.0000\n O O31 1.0 0.00034300000000010597 0.7527260000000001 0.310264 1.0000\n O O32 1.0 0.6666669999999999 0.333333 0.175441 1.0000\n O O33 1.0 0.9996569999999997 0.7523829999999999 0.810264 1.0000\n O O34 1.0 0.2472739999999999 0.247617 0.310264 1.0000\n O O35 1.0 0.3754449999999999 0.949013 0.128894 1.0000\n O O36 1.0 0.33333299999999993 0.666667 0.197812 1.0000\n O O37 1.0 0.6666669999999999 0.333333 0.324559 1.0000\n O O38 1.0 0.5650189999999999 0.9466529999999999 0.058603 1.0000\n O O39 1.0 0.624555 0.573568 0.871106 1.0000\n O O40 1.0 0.7523829999999998 0.999657 0.310264 1.0000\n O O41 1.0 0.434981 0.38163499999999995 0.558603 1.0000\n O O42 1.0 0.053347000000000006 0.618365 0.058603 1.0000\n O O43 1.0 0.7527259999999998 0.000343 0.810264 1.0000\n O O44 1.0 0.33333299999999993 0.666667 0.302188 1.0000\n O O45 1.0 0.7523829999999998 0.999657 0.189736 1.0000\n O O46 1.0 0.573568 0.624555 0.371106 1.0000\n O O47 1.0 0.946653 0.565019 0.941397 1.0000\n O O48 1.0 0.9490129999999997 0.375445 0.871106 1.0000\n O O49 1.0 0.9490129999999997 0.375445 0.628894 1.0000\n O O50 1.0 0.6335859999999999 0.5927 0.25 1.0000\n O O51 1.0 0.946653 0.565019 0.558603 1.0000\n O O52 1.0 0.756517 0.756517 0.4999999999999999 1.0000\n O O53 1.0 0.573568 0.624555 0.128894 1.0000\n O O54 1.0 0.2472739999999999 0.247617 0.189736 1.0000\n O O55 1.0 0.050987 0.426432 0.371106 1.0000\n O O56 1.0 0.7527259999999998 0.000343 0.689736 1.0000\n O O57 1.0 0.434981 0.38163499999999995 0.941397 1.0000\n O O58 1.0 0.624555 0.573568 0.628894 1.0000\n O O59 1.0 0.9591139999999998 0.36641399999999996 0.25 1.0000\n O O60 1.0 0.756517 0.756517 0.0 1.0000\n Ds Ds1 1.0 0.08790972800000003 0.6503552640000001 0.268068096 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "851930ee-a909-4c2d-a1a6-3773551d5b97", "mp_id": "mp-755663", "action_prompt": "Insert a Mn atom in the line between atoms at indices 13 and 3, and the inserted atom must be 14.02 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Pb4O14\n_chemical_formula_sum \"Ta4 Pb4 O14\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Pb4O14Mn\n_chemical_formula_sum \"Ta4 Pb4 O14 Mn1\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n Mn Mn1 1.0 0.1397033899999998 0.8602966099999997 0.6797781987999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5ba34ba-322d-4f48-a444-42a4fd764f9e", "mp_id": "mp-1331651", "action_prompt": "Insert a Si atom in the line between atoms at indices 5 and 22, and the inserted atom must be 1.71 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16Si\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16 Si1\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n Si Si1 1.0 0.44305516799999994 0.6469310639999999 0.7899781400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddeb2680-0add-4e92-acc7-514292905adc", "mp_id": "mp-27382", "action_prompt": "Insert a La atom in the line between atoms at indices 35 and 31, and the inserted atom must be 3.74 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Tl8F40\n_chemical_formula_sum \"U8 Tl8 F40\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Tl8F40La\n_chemical_formula_sum \"U8 Tl8 F40 La1\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n La La1 1.0 0.4696572121 0.3882197515999999 0.4904833750000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f182a9f-de83-49ae-8b84-312922331bc1", "mp_id": "mp-1046963", "action_prompt": "Insert a Ne atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.48 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaZnCu4O8\n_chemical_formula_sum \"Ba1 Zn1 Cu4 O8\"\n_cell_length_a 5.30967127\n_cell_length_b 5.309671269999999\n_cell_length_c 7.156594\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.5 1.0000\n Cu Cu1 1.0 0.333333 0.666667 0.737332 1.0000\n Cu Cu2 1.0 0.6666670000000001 0.333333 0.737332 1.0000\n Cu Cu3 1.0 0.333333 0.666667 0.262668 1.0000\n Cu Cu4 1.0 0.6666670000000001 0.333333 0.262668 1.0000\n O O1 1.0 0.311898 0.311898 0.679168 1.0000\n O O2 1.0 0.688102 0.0 0.679168 1.0000\n O O3 1.0 0.0 0.688102 0.679168 1.0000\n O O4 1.0 0.688102 0.688102 0.3208320000000001 1.0000\n O O5 1.0 0.0 0.311898 0.3208320000000001 1.0000\n O O6 1.0 0.311898 0.0 0.3208320000000001 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.6666670000000001 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaZnCu4O8Ne\n_chemical_formula_sum \"Ba1 Zn1 Cu4 O8 Ne1\"\n_cell_length_a 5.30967127\n_cell_length_b 5.309671269999999\n_cell_length_c 7.156594\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.5 1.0000\n Cu Cu1 1.0 0.333333 0.666667 0.737332 1.0000\n Cu Cu2 1.0 0.6666670000000001 0.333333 0.737332 1.0000\n Cu Cu3 1.0 0.333333 0.666667 0.262668 1.0000\n Cu Cu4 1.0 0.6666670000000001 0.333333 0.262668 1.0000\n O O1 1.0 0.311898 0.311898 0.679168 1.0000\n O O2 1.0 0.688102 0.0 0.679168 1.0000\n O O3 1.0 0.0 0.688102 0.679168 1.0000\n O O4 1.0 0.688102 0.688102 0.3208320000000001 1.0000\n O O5 1.0 0.0 0.311898 0.3208320000000001 1.0000\n O O6 1.0 0.311898 0.0 0.3208320000000001 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Ne Ne1 1.0 0.6712326550000001 0.408898797 0.27505693200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4570ff1a-30ed-4624-b33d-158951d87899", "mp_id": "mp-1223525", "action_prompt": "Insert a Ti atom in the line between atoms at indices 9 and 10, and the inserted atom must be 16.67 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLa7Cu4O16\n_chemical_formula_sum \"K1 La7 Cu4 O16\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLa7Cu4O16Ti\n_chemical_formula_sum \"K1 La7 Cu4 O16 Ti1\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.8368478240000002 0.7578478240000001 0.07899999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca2e78e5-4a5f-4b4f-b992-e69687c1336e", "mp_id": "mp-780531", "action_prompt": "Insert a Md atom in the line between atoms at indices 47 and 54, and the inserted atom must be 0.34 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Mn12O32\n_chemical_formula_sum \"Na12 Mn12 O32\"\n_cell_length_a 8.769133\n_cell_length_b 8.769133\n_cell_length_c 8.769133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.013360000000000004 0.013360000000000004 0.013360000000000004 1.0000\n Na Na2 1.0 0.125 0.8750000000000003 0.375 1.0000\n Na Na3 1.0 0.23664 0.23664 0.23664 1.0000\n Na Na4 1.0 0.26336 0.7633600000000004 0.73664 1.0000\n Na Na5 1.0 0.375 0.125 0.8750000000000003 1.0000\n Na Na6 1.0 0.48664 0.9866400000000001 0.5133600000000004 1.0000\n Na Na7 1.0 0.5133600000000004 0.48664 0.9866400000000001 1.0000\n Na Na8 1.0 0.625 0.625 0.625 1.0000\n Na Na9 1.0 0.73664 0.26336 0.7633600000000004 1.0000\n Na Na10 1.0 0.7633600000000004 0.73664 0.26336 1.0000\n Na Na11 1.0 0.8750000000000003 0.375 0.125 1.0000\n Na Na12 1.0 0.9866400000000001 0.5133600000000004 0.48664 1.0000\n Mn Mn1 1.0 0.104136 0.145864 0.625 1.0000\n Mn Mn2 1.0 0.125 0.395864 0.8541360000000001 1.0000\n Mn Mn3 1.0 0.145864 0.625 0.104136 1.0000\n Mn Mn4 1.0 0.35413600000000006 0.375 0.604136 1.0000\n Mn Mn5 1.0 0.375 0.604136 0.35413600000000006 1.0000\n Mn Mn6 1.0 0.395864 0.8541360000000001 0.125 1.0000\n Mn Mn7 1.0 0.604136 0.35413600000000006 0.375 1.0000\n Mn Mn8 1.0 0.625 0.104136 0.145864 1.0000\n Mn Mn9 1.0 0.645864 0.8750000000000003 0.895864 1.0000\n Mn Mn10 1.0 0.8541360000000001 0.125 0.395864 1.0000\n Mn Mn11 1.0 0.8750000000000003 0.895864 0.645864 1.0000\n Mn Mn12 1.0 0.895864 0.645864 0.8750000000000003 1.0000\n O O1 1.0 0.069282 0.141661 0.406813 1.0000\n O O2 1.0 0.09318700000000003 0.9307180000000002 0.6416610000000001 1.0000\n O O3 1.0 0.12028400000000002 0.6202840000000002 0.879716 1.0000\n O O4 1.0 0.141661 0.406813 0.069282 1.0000\n O O5 1.0 0.10833900000000005 0.18071800000000005 0.843187 1.0000\n O O6 1.0 0.129716 0.370284 0.629716 1.0000\n O O7 1.0 0.156813 0.608339 0.319282 1.0000\n O O8 1.0 0.18071800000000005 0.843187 0.10833900000000005 1.0000\n O O9 1.0 0.319282 0.156813 0.608339 1.0000\n O O10 1.0 0.343187 0.391661 0.8192820000000003 1.0000\n O O11 1.0 0.370284 0.629716 0.129716 1.0000\n O O12 1.0 0.391661 0.8192820000000003 0.343187 1.0000\n O O13 1.0 0.35833900000000013 0.593187 0.5692820000000003 1.0000\n O O14 1.0 0.3797160000000001 0.3797160000000001 0.3797160000000001 1.0000\n O O15 1.0 0.406813 0.069282 0.141661 1.0000\n O O16 1.0 0.43071800000000005 0.858339 0.906813 1.0000\n O O17 1.0 0.5692820000000003 0.35833900000000013 0.593187 1.0000\n O O18 1.0 0.593187 0.5692820000000003 0.35833900000000013 1.0000\n O O19 1.0 0.6202840000000002 0.879716 0.12028400000000002 1.0000\n O O20 1.0 0.6416610000000001 0.09318700000000003 0.9307180000000002 1.0000\n O O21 1.0 0.608339 0.319282 0.156813 1.0000\n O O22 1.0 0.629716 0.129716 0.370284 1.0000\n O O23 1.0 0.656813 0.8916610000000004 0.680718 1.0000\n O O24 1.0 0.680718 0.656813 0.8916610000000004 1.0000\n O O25 1.0 0.8192820000000003 0.343187 0.391661 1.0000\n O O26 1.0 0.843187 0.10833900000000005 0.18071800000000005 1.0000\n O O27 1.0 0.8702840000000003 0.8702840000000003 0.8702840000000003 1.0000\n O O28 1.0 0.8916610000000004 0.680718 0.656813 1.0000\n O O29 1.0 0.858339 0.906813 0.43071800000000005 1.0000\n O O30 1.0 0.879716 0.12028400000000002 0.6202840000000002 1.0000\n O O31 1.0 0.906813 0.43071800000000005 0.858339 1.0000\n O O32 1.0 0.9307180000000002 0.6416610000000001 0.09318700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Mn12O32Md\n_chemical_formula_sum \"Na12 Mn12 O32 Md1\"\n_cell_length_a 8.769133\n_cell_length_b 8.769133\n_cell_length_c 8.769133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.013360000000000004 0.013360000000000004 0.013360000000000004 1.0000\n Na Na2 1.0 0.125 0.8750000000000003 0.375 1.0000\n Na Na3 1.0 0.23664 0.23664 0.23664 1.0000\n Na Na4 1.0 0.26336 0.7633600000000004 0.73664 1.0000\n Na Na5 1.0 0.375 0.125 0.8750000000000003 1.0000\n Na Na6 1.0 0.48664 0.9866400000000001 0.5133600000000004 1.0000\n Na Na7 1.0 0.5133600000000004 0.48664 0.9866400000000001 1.0000\n Na Na8 1.0 0.625 0.625 0.625 1.0000\n Na Na9 1.0 0.73664 0.26336 0.7633600000000004 1.0000\n Na Na10 1.0 0.7633600000000004 0.73664 0.26336 1.0000\n Na Na11 1.0 0.8750000000000003 0.375 0.125 1.0000\n Na Na12 1.0 0.9866400000000001 0.5133600000000004 0.48664 1.0000\n Mn Mn1 1.0 0.104136 0.145864 0.625 1.0000\n Mn Mn2 1.0 0.125 0.395864 0.8541360000000001 1.0000\n Mn Mn3 1.0 0.145864 0.625 0.104136 1.0000\n Mn Mn4 1.0 0.35413600000000006 0.375 0.604136 1.0000\n Mn Mn5 1.0 0.375 0.604136 0.35413600000000006 1.0000\n Mn Mn6 1.0 0.395864 0.8541360000000001 0.125 1.0000\n Mn Mn7 1.0 0.604136 0.35413600000000006 0.375 1.0000\n Mn Mn8 1.0 0.625 0.104136 0.145864 1.0000\n Mn Mn9 1.0 0.645864 0.8750000000000003 0.895864 1.0000\n Mn Mn10 1.0 0.8541360000000001 0.125 0.395864 1.0000\n Mn Mn11 1.0 0.8750000000000003 0.895864 0.645864 1.0000\n Mn Mn12 1.0 0.895864 0.645864 0.8750000000000003 1.0000\n O O1 1.0 0.069282 0.141661 0.406813 1.0000\n O O2 1.0 0.09318700000000003 0.9307180000000002 0.6416610000000001 1.0000\n O O3 1.0 0.12028400000000002 0.6202840000000002 0.879716 1.0000\n O O4 1.0 0.141661 0.406813 0.069282 1.0000\n O O5 1.0 0.10833900000000005 0.18071800000000005 0.843187 1.0000\n O O6 1.0 0.129716 0.370284 0.629716 1.0000\n O O7 1.0 0.156813 0.608339 0.319282 1.0000\n O O8 1.0 0.18071800000000005 0.843187 0.10833900000000005 1.0000\n O O9 1.0 0.319282 0.156813 0.608339 1.0000\n O O10 1.0 0.343187 0.391661 0.8192820000000003 1.0000\n O O11 1.0 0.370284 0.629716 0.129716 1.0000\n O O12 1.0 0.391661 0.8192820000000003 0.343187 1.0000\n O O13 1.0 0.35833900000000013 0.593187 0.5692820000000003 1.0000\n O O14 1.0 0.3797160000000001 0.3797160000000001 0.3797160000000001 1.0000\n O O15 1.0 0.406813 0.069282 0.141661 1.0000\n O O16 1.0 0.43071800000000005 0.858339 0.906813 1.0000\n O O17 1.0 0.5692820000000003 0.35833900000000013 0.593187 1.0000\n O O18 1.0 0.593187 0.5692820000000003 0.35833900000000013 1.0000\n O O19 1.0 0.6202840000000002 0.879716 0.12028400000000002 1.0000\n O O20 1.0 0.6416610000000001 0.09318700000000003 0.9307180000000002 1.0000\n O O21 1.0 0.608339 0.319282 0.156813 1.0000\n O O22 1.0 0.629716 0.129716 0.370284 1.0000\n O O23 1.0 0.656813 0.8916610000000004 0.680718 1.0000\n O O24 1.0 0.680718 0.656813 0.8916610000000004 1.0000\n O O25 1.0 0.8192820000000003 0.343187 0.391661 1.0000\n O O26 1.0 0.843187 0.10833900000000005 0.18071800000000005 1.0000\n O O27 1.0 0.8702840000000003 0.8702840000000003 0.8702840000000003 1.0000\n O O28 1.0 0.8916610000000004 0.680718 0.656813 1.0000\n O O29 1.0 0.858339 0.906813 0.43071800000000005 1.0000\n O O30 1.0 0.879716 0.12028400000000002 0.6202840000000002 1.0000\n O O31 1.0 0.906813 0.43071800000000005 0.858339 1.0000\n O O32 1.0 0.9307180000000002 0.6416610000000001 0.09318700000000003 1.0000\n Md Md1 1.0 0.70830159 0.62922941 0.8875957160000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e55d84b3-78d6-4da3-849c-50c113fbf4b9", "mp_id": "mp-1225501", "action_prompt": "Insert a He atom in the line between atoms at indices 21 and 17, and the inserted atom must be 1.39 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Al6Fe12\n_chemical_formula_sum \"Dy6 Al6 Fe12\"\n_cell_length_a 5.27242289\n_cell_length_b 5.27242289\n_cell_length_c 16.203754\n_cell_angle_alpha 89.99993312\n_cell_angle_beta 90.00006688\n_cell_angle_gamma 119.98512844000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.666672 0.333328 0.740036 1.0000\n Dy Dy2 1.0 0.333328 0.666672 0.259964 1.0000\n Dy Dy3 1.0 0.6666940000000001 0.333306 0.533373 1.0000\n Dy Dy4 1.0 0.333306 0.666694 0.466627 1.0000\n Dy Dy5 1.0 0.3333110000000001 0.666689 0.031514 1.0000\n Dy Dy6 1.0 0.666689 0.333311 0.968486 1.0000\n Al Al1 1.0 0.836395 0.672788 0.134634 1.0000\n Al Al2 1.0 0.836402 0.163598 0.134567 1.0000\n Al Al3 1.0 0.327212 0.163605 0.134634 1.0000\n Al Al4 1.0 0.163605 0.327212 0.8653659999999996 1.0000\n Al Al5 1.0 0.16359799999999997 0.836402 0.865433 1.0000\n Al Al6 1.0 0.672788 0.836395 0.8653659999999996 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.666759 0.333241 0.261502 1.0000\n Fe Fe4 1.0 0.333241 0.666759 0.738498 1.0000\n Fe Fe5 1.0 0.00014899999999996603 0.999851 0.738172 1.0000\n Fe Fe6 1.0 0.999851 0.000149 0.261828 1.0000\n Fe Fe7 1.0 0.165556 0.331082 0.625013 1.0000\n Fe Fe8 1.0 0.16561999999999985 0.8343799999999999 0.6249519999999996 1.0000\n Fe Fe9 1.0 0.668918 0.834444 0.625013 1.0000\n Fe Fe10 1.0 0.834444 0.668918 0.374987 1.0000\n Fe Fe11 1.0 0.83438 0.16562 0.3750479999999998 1.0000\n Fe Fe12 1.0 0.331082 0.165556 0.374987 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Al6Fe12He\n_chemical_formula_sum \"Dy6 Al6 Fe12 He1\"\n_cell_length_a 5.27242289\n_cell_length_b 5.27242289\n_cell_length_c 16.203754\n_cell_angle_alpha 89.99993312\n_cell_angle_beta 90.00006688\n_cell_angle_gamma 119.98512844000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.666672 0.333328 0.740036 1.0000\n Dy Dy2 1.0 0.333328 0.666672 0.259964 1.0000\n Dy Dy3 1.0 0.6666940000000001 0.333306 0.533373 1.0000\n Dy Dy4 1.0 0.333306 0.666694 0.466627 1.0000\n Dy Dy5 1.0 0.3333110000000001 0.666689 0.031514 1.0000\n Dy Dy6 1.0 0.666689 0.333311 0.968486 1.0000\n Al Al1 1.0 0.836395 0.672788 0.134634 1.0000\n Al Al2 1.0 0.836402 0.163598 0.134567 1.0000\n Al Al3 1.0 0.327212 0.163605 0.134634 1.0000\n Al Al4 1.0 0.163605 0.327212 0.8653659999999996 1.0000\n Al Al5 1.0 0.16359799999999997 0.836402 0.865433 1.0000\n Al Al6 1.0 0.672788 0.836395 0.8653659999999996 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.666759 0.333241 0.261502 1.0000\n Fe Fe4 1.0 0.333241 0.666759 0.738498 1.0000\n Fe Fe5 1.0 0.00014899999999996603 0.999851 0.738172 1.0000\n Fe Fe6 1.0 0.999851 0.000149 0.261828 1.0000\n Fe Fe7 1.0 0.165556 0.331082 0.625013 1.0000\n Fe Fe8 1.0 0.16561999999999985 0.8343799999999999 0.6249519999999996 1.0000\n Fe Fe9 1.0 0.668918 0.834444 0.625013 1.0000\n Fe Fe10 1.0 0.834444 0.668918 0.374987 1.0000\n Fe Fe11 1.0 0.83438 0.16562 0.3750479999999998 1.0000\n Fe Fe12 1.0 0.331082 0.165556 0.374987 1.0000\n He He1 1.0 0.8863817979999999 0.458924534 0.339455074 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea11de9f-81a2-41d3-b4b8-40f04041268a", "mp_id": "mp-1214345", "action_prompt": "Insert a Ge atom in the line between atoms at indices 21 and 27, and the inserted atom must be 5.62 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Si24Pt10\n_chemical_formula_sum \"Ba2 Si24 Pt10\"\n_cell_length_a 16.58533801\n_cell_length_b 16.58533801\n_cell_length_c 6.1212748900000005\n_cell_angle_alpha 89.96243284\n_cell_angle_beta 89.96243284\n_cell_angle_gamma 158.65666674999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8753258600000001 0.12467414000000002 0.0 1.0000\n Ba Ba2 1.0 0.12467413999999999 0.87532586 0.0 1.0000\n Si Si1 1.0 0.70683165 0.78685047 0.25263494 1.0000\n Si Si2 1.0 0.29316835 0.21314953 0.7473650600000002 1.0000\n Si Si3 1.0 0.21314953 0.29316835 0.7473650600000002 1.0000\n Si Si4 1.0 0.78685047 0.70683165 0.25263494 1.0000\n Si Si5 1.0 0.6428662700000001 0.91948453 0.50058573 1.0000\n Si Si6 1.0 0.35713373 0.08051547 0.4994142700000001 1.0000\n Si Si7 1.0 0.08051547000000008 0.35713373000000004 0.4994142700000001 1.0000\n Si Si8 1.0 0.9194845300000001 0.64286627 0.50058573 1.0000\n Si Si9 1.0 0.63721605 0.3597154 0.21876000000000007 1.0000\n Si Si10 1.0 0.36278395 0.6402846 0.78124 1.0000\n Si Si11 1.0 0.6402846000000001 0.36278395 0.78124 1.0000\n Si Si12 1.0 0.3597154 0.63721605 0.21876000000000007 1.0000\n Si Si13 1.0 0.3574521900000003 0.91511076 0.13397009 1.0000\n Si Si14 1.0 0.6425478100000003 0.08488924 0.86602991 1.0000\n Si Si15 1.0 0.08488924000000002 0.64254781 0.86602991 1.0000\n Si Si16 1.0 0.91511076 0.35745219 0.13397009 1.0000\n Si Si17 1.0 0.42099744 0.85471892 0.36957975 1.0000\n Si Si18 1.0 0.5790025600000003 0.14528108 0.63042025 1.0000\n Si Si19 1.0 0.14528108 0.57900256 0.63042025 1.0000\n Si Si20 1.0 0.85471892 0.42099744000000006 0.36957975 1.0000\n Si Si21 1.0 0.29356685 0.21360043 0.25303642 1.0000\n Si Si22 1.0 0.70643315 0.78639957 0.7469635800000001 1.0000\n Si Si23 1.0 0.7863995700000003 0.70643315 0.7469635800000001 1.0000\n Si Si24 1.0 0.2136004300000001 0.29356685 0.25303642 1.0000\n Pt Pt1 1.0 0.57586118 0.42413882 0.0 1.0000\n Pt Pt2 1.0 0.4241388200000001 0.57586118 0.0 1.0000\n Pt Pt3 1.0 0.0 0.0 0.0 1.0000\n Pt Pt4 1.0 0.9245008 0.0754992 0.49999999999999994 1.0000\n Pt Pt5 1.0 0.07549919999999999 0.9245008 0.49999999999999994 1.0000\n Pt Pt6 1.0 0.70404166 0.29595834 0.0 1.0000\n Pt Pt7 1.0 0.29595834000000026 0.7040416600000001 0.0 1.0000\n Pt Pt8 1.0 0.7973246200000004 0.20267538 0.49999999999999994 1.0000\n Pt Pt9 1.0 0.20267537999999993 0.79732462 0.49999999999999994 1.0000\n Pt Pt10 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Si24Pt10Ge\n_chemical_formula_sum \"Ba2 Si24 Pt10 Ge1\"\n_cell_length_a 16.58533801\n_cell_length_b 16.58533801\n_cell_length_c 6.1212748900000005\n_cell_angle_alpha 89.96243284\n_cell_angle_beta 89.96243284\n_cell_angle_gamma 158.65666674999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8753258600000001 0.12467414000000002 0.0 1.0000\n Ba Ba2 1.0 0.12467413999999999 0.87532586 0.0 1.0000\n Si Si1 1.0 0.70683165 0.78685047 0.25263494 1.0000\n Si Si2 1.0 0.29316835 0.21314953 0.7473650600000002 1.0000\n Si Si3 1.0 0.21314953 0.29316835 0.7473650600000002 1.0000\n Si Si4 1.0 0.78685047 0.70683165 0.25263494 1.0000\n Si Si5 1.0 0.6428662700000001 0.91948453 0.50058573 1.0000\n Si Si6 1.0 0.35713373 0.08051547 0.4994142700000001 1.0000\n Si Si7 1.0 0.08051547000000008 0.35713373000000004 0.4994142700000001 1.0000\n Si Si8 1.0 0.9194845300000001 0.64286627 0.50058573 1.0000\n Si Si9 1.0 0.63721605 0.3597154 0.21876000000000007 1.0000\n Si Si10 1.0 0.36278395 0.6402846 0.78124 1.0000\n Si Si11 1.0 0.6402846000000001 0.36278395 0.78124 1.0000\n Si Si12 1.0 0.3597154 0.63721605 0.21876000000000007 1.0000\n Si Si13 1.0 0.3574521900000003 0.91511076 0.13397009 1.0000\n Si Si14 1.0 0.6425478100000003 0.08488924 0.86602991 1.0000\n Si Si15 1.0 0.08488924000000002 0.64254781 0.86602991 1.0000\n Si Si16 1.0 0.91511076 0.35745219 0.13397009 1.0000\n Si Si17 1.0 0.42099744 0.85471892 0.36957975 1.0000\n Si Si18 1.0 0.5790025600000003 0.14528108 0.63042025 1.0000\n Si Si19 1.0 0.14528108 0.57900256 0.63042025 1.0000\n Si Si20 1.0 0.85471892 0.42099744000000006 0.36957975 1.0000\n Si Si21 1.0 0.29356685 0.21360043 0.25303642 1.0000\n Si Si22 1.0 0.70643315 0.78639957 0.7469635800000001 1.0000\n Si Si23 1.0 0.7863995700000003 0.70643315 0.7469635800000001 1.0000\n Si Si24 1.0 0.2136004300000001 0.29356685 0.25303642 1.0000\n Pt Pt1 1.0 0.57586118 0.42413882 0.0 1.0000\n Pt Pt2 1.0 0.4241388200000001 0.57586118 0.0 1.0000\n Pt Pt3 1.0 0.0 0.0 0.0 1.0000\n Pt Pt4 1.0 0.9245008 0.0754992 0.49999999999999994 1.0000\n Pt Pt5 1.0 0.07549919999999999 0.9245008 0.49999999999999994 1.0000\n Pt Pt6 1.0 0.70404166 0.29595834 0.0 1.0000\n Pt Pt7 1.0 0.29595834000000026 0.7040416600000001 0.0 1.0000\n Pt Pt8 1.0 0.7973246200000004 0.20267538 0.49999999999999994 1.0000\n Pt Pt9 1.0 0.20267537999999993 0.79732462 0.49999999999999994 1.0000\n Pt Pt10 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.6088576829 0.50942463554 0.15854971275000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0a69d3f-6be5-4299-aeb5-254a147c67be", "mp_id": "mp-758514", "action_prompt": "Insert a Mn atom in the line between atoms at indices 4 and 16, and the inserted atom must be 2.38 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe6P8O32\n_chemical_formula_sum \"Li6 Fe6 P8 O32\"\n_cell_length_a 8.527769\n_cell_length_b 9.21324108\n_cell_length_c 10.03660871\n_cell_angle_alpha 108.15266091\n_cell_angle_beta 105.36546497\n_cell_angle_gamma 109.61331428000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.948153 0.527399 0.199314 1.0000\n Li Li2 1.0 0.638334 0.613023 0.150544 1.0000\n Li Li3 1.0 0.716267 0.663884 0.743508 1.0000\n Li Li4 1.0 0.283733 0.336116 0.256492 1.0000\n Li Li5 1.0 0.361666 0.386977 0.849456 1.0000\n Li Li6 1.0 0.05184699999999997 0.472601 0.800686 1.0000\n Fe Fe1 1.0 0.232847 0.9484 0.455112 1.0000\n Fe Fe2 1.0 0.138565 0.886722 0.822488 1.0000\n Fe Fe3 1.0 0.554167 0.962362 0.757223 1.0000\n Fe Fe4 1.0 0.445833 0.03763799999999999 0.242777 1.0000\n Fe Fe5 1.0 0.861435 0.11327799999999999 0.177512 1.0000\n Fe Fe6 1.0 0.767153 0.05159999999999993 0.544888 1.0000\n P P1 1.0 0.40750400000000003 0.7275500000000001 0.390705 1.0000\n P P2 1.0 0.988872 0.813403 0.083701 1.0000\n P P3 1.0 0.458335 0.776833 0.959152 1.0000\n P P4 1.0 0.9167369999999999 0.750243 0.510905 1.0000\n P P5 1.0 0.08326300000000006 0.2497570000000001 0.48909500000000006 1.0000\n P P6 1.0 0.541665 0.223167 0.040848 1.0000\n P P7 1.0 0.011127999999999983 0.186597 0.916299 1.0000\n P P8 1.0 0.592496 0.27245 0.609295 1.0000\n O O1 1.0 0.195555 0.926215 0.212099 1.0000\n O O2 1.0 0.565147 0.945277 0.119377 1.0000\n O O3 1.0 0.13391999999999998 0.859345 0.58758 1.0000\n O O4 1.0 0.520434 0.897291 0.374328 1.0000\n O O5 1.0 0.2135730000000001 0.715596 0.349654 1.0000\n O O6 1.0 0.879443 0.900868 0.148279 1.0000\n O O7 1.0 0.49512199999999995 0.779671 0.566846 1.0000\n O O8 1.0 0.258265 0.750705 0.885528 1.0000\n O O9 1.0 0.838706 0.880325 0.515029 1.0000\n O O10 1.0 0.566532 0.815416 0.859755 1.0000\n O O11 1.0 0.417934 0.571236 0.296848 1.0000\n O O12 1.0 0.91834 0.631734 0.06242600000000001 1.0000\n O O13 1.0 0.843638 0.619379 0.346774 1.0000\n O O14 1.0 0.106215 0.308437 0.36258 1.0000\n O O15 1.0 0.982775 0.827682 0.9323499999999999 1.0000\n O O16 1.0 0.540873 0.374514 0.013591 1.0000\n O O17 1.0 0.45912700000000006 0.6254860000000001 0.9864090000000001 1.0000\n O O18 1.0 0.017225000000000042 0.172318 0.06765 1.0000\n O O19 1.0 0.8937849999999999 0.691563 0.63742 1.0000\n O O20 1.0 0.15636200000000006 0.38062099999999993 0.653226 1.0000\n O O21 1.0 0.08166 0.368266 0.937574 1.0000\n O O22 1.0 0.582066 0.428764 0.703152 1.0000\n O O23 1.0 0.4334680000000003 0.184584 0.140245 1.0000\n O O24 1.0 0.16129400000000008 0.1196750000000001 0.48497100000000004 1.0000\n O O25 1.0 0.741735 0.24929500000000002 0.114472 1.0000\n O O26 1.0 0.504878 0.22032900000000002 0.43315400000000004 1.0000\n O O27 1.0 0.12055700000000007 0.09913200000000004 0.851721 1.0000\n O O28 1.0 0.786427 0.284404 0.650346 1.0000\n O O29 1.0 0.47956599999999994 0.10270900000000006 0.625672 1.0000\n O O30 1.0 0.86608 0.14065499999999997 0.41242 1.0000\n O O31 1.0 0.434853 0.05472299999999996 0.880623 1.0000\n O O32 1.0 0.804445 0.07378499999999996 0.787901 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe6P8O32Mn\n_chemical_formula_sum \"Li6 Fe6 P8 O32 Mn1\"\n_cell_length_a 8.527769\n_cell_length_b 9.21324108\n_cell_length_c 10.03660871\n_cell_angle_alpha 108.15266091\n_cell_angle_beta 105.36546497\n_cell_angle_gamma 109.61331428000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.948153 0.527399 0.199314 1.0000\n Li Li2 1.0 0.638334 0.613023 0.150544 1.0000\n Li Li3 1.0 0.716267 0.663884 0.743508 1.0000\n Li Li4 1.0 0.283733 0.336116 0.256492 1.0000\n Li Li5 1.0 0.361666 0.386977 0.849456 1.0000\n Li Li6 1.0 0.05184699999999997 0.472601 0.800686 1.0000\n Fe Fe1 1.0 0.232847 0.9484 0.455112 1.0000\n Fe Fe2 1.0 0.138565 0.886722 0.822488 1.0000\n Fe Fe3 1.0 0.554167 0.962362 0.757223 1.0000\n Fe Fe4 1.0 0.445833 0.03763799999999999 0.242777 1.0000\n Fe Fe5 1.0 0.861435 0.11327799999999999 0.177512 1.0000\n Fe Fe6 1.0 0.767153 0.05159999999999993 0.544888 1.0000\n P P1 1.0 0.40750400000000003 0.7275500000000001 0.390705 1.0000\n P P2 1.0 0.988872 0.813403 0.083701 1.0000\n P P3 1.0 0.458335 0.776833 0.959152 1.0000\n P P4 1.0 0.9167369999999999 0.750243 0.510905 1.0000\n P P5 1.0 0.08326300000000006 0.2497570000000001 0.48909500000000006 1.0000\n P P6 1.0 0.541665 0.223167 0.040848 1.0000\n P P7 1.0 0.011127999999999983 0.186597 0.916299 1.0000\n P P8 1.0 0.592496 0.27245 0.609295 1.0000\n O O1 1.0 0.195555 0.926215 0.212099 1.0000\n O O2 1.0 0.565147 0.945277 0.119377 1.0000\n O O3 1.0 0.13391999999999998 0.859345 0.58758 1.0000\n O O4 1.0 0.520434 0.897291 0.374328 1.0000\n O O5 1.0 0.2135730000000001 0.715596 0.349654 1.0000\n O O6 1.0 0.879443 0.900868 0.148279 1.0000\n O O7 1.0 0.49512199999999995 0.779671 0.566846 1.0000\n O O8 1.0 0.258265 0.750705 0.885528 1.0000\n O O9 1.0 0.838706 0.880325 0.515029 1.0000\n O O10 1.0 0.566532 0.815416 0.859755 1.0000\n O O11 1.0 0.417934 0.571236 0.296848 1.0000\n O O12 1.0 0.91834 0.631734 0.06242600000000001 1.0000\n O O13 1.0 0.843638 0.619379 0.346774 1.0000\n O O14 1.0 0.106215 0.308437 0.36258 1.0000\n O O15 1.0 0.982775 0.827682 0.9323499999999999 1.0000\n O O16 1.0 0.540873 0.374514 0.013591 1.0000\n O O17 1.0 0.45912700000000006 0.6254860000000001 0.9864090000000001 1.0000\n O O18 1.0 0.017225000000000042 0.172318 0.06765 1.0000\n O O19 1.0 0.8937849999999999 0.691563 0.63742 1.0000\n O O20 1.0 0.15636200000000006 0.38062099999999993 0.653226 1.0000\n O O21 1.0 0.08166 0.368266 0.937574 1.0000\n O O22 1.0 0.582066 0.428764 0.703152 1.0000\n O O23 1.0 0.4334680000000003 0.184584 0.140245 1.0000\n O O24 1.0 0.16129400000000008 0.1196750000000001 0.48497100000000004 1.0000\n O O25 1.0 0.741735 0.24929500000000002 0.114472 1.0000\n O O26 1.0 0.504878 0.22032900000000002 0.43315400000000004 1.0000\n O O27 1.0 0.12055700000000007 0.09913200000000004 0.851721 1.0000\n O O28 1.0 0.786427 0.284404 0.650346 1.0000\n O O29 1.0 0.47956599999999994 0.10270900000000006 0.625672 1.0000\n O O30 1.0 0.86608 0.14065499999999997 0.41242 1.0000\n O O31 1.0 0.434853 0.05472299999999996 0.880623 1.0000\n O O32 1.0 0.804445 0.07378499999999996 0.787901 1.0000\n Mn Mn1 1.0 0.16121583999999997 0.2881786 0.5899960799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f862f78-7b61-4e6a-b406-6171545d9c8f", "mp_id": "mp-1245175", "action_prompt": "Insert a Mo atom in the line between atoms at indices 9 and 93, and the inserted atom must be 8.79 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta50N50\n_chemical_formula_sum \"Ta50 N50\"\n_cell_length_a 11.09207323\n_cell_length_b 10.63223837\n_cell_length_c 10.97325726\n_cell_angle_alpha 90.47321580999999\n_cell_angle_beta 91.80549763\n_cell_angle_gamma 87.44350961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.803745 0.589122 0.168481 1.0000\n Ta Ta2 1.0 0.19169900000000006 0.795876 0.193807 1.0000\n Ta Ta3 1.0 0.49868500000000004 0.586339 0.278252 1.0000\n Ta Ta4 1.0 0.904905 0.837747 0.076479 1.0000\n Ta Ta5 1.0 0.146452 0.836244 0.903271 1.0000\n Ta Ta6 1.0 0.05463900000000001 0.559976 0.08841799999999998 1.0000\n Ta Ta7 1.0 0.262756 0.951317 0.43795999999999996 1.0000\n Ta Ta8 1.0 0.259706 0.046286 0.162035 1.0000\n Ta Ta9 1.0 0.705813 0.146205 0.5956269999999999 1.0000\n Ta Ta10 1.0 0.7808640000000001 0.983109 0.307475 1.0000\n Ta Ta11 1.0 0.8623130000000001 0.093378 0.8231379999999998 1.0000\n Ta Ta12 1.0 0.897393 0.926978 0.537102 1.0000\n Ta Ta13 1.0 0.9529480000000001 0.535835 0.541688 1.0000\n Ta Ta14 1.0 0.3244840000000001 0.689816 0.7886149999999997 1.0000\n Ta Ta15 1.0 0.8247910000000002 0.38077400000000006 0.9811719999999999 1.0000\n Ta Ta16 1.0 0.40248500000000004 0.260467 0.360229 1.0000\n Ta Ta17 1.0 0.6982540000000002 0.35405000000000003 0.286966 1.0000\n Ta Ta18 1.0 0.630625 0.873556 0.9533779999999998 1.0000\n Ta Ta19 1.0 0.385856 0.214378 0.658803 1.0000\n Ta Ta20 1.0 0.10172300000000001 0.275833 0.8677319999999998 1.0000\n Ta Ta21 1.0 0.541771 0.94658 0.42423899999999987 1.0000\n Ta Ta22 1.0 0.232645 0.338387 0.089825 1.0000\n Ta Ta23 1.0 0.35230200000000006 0.922755 0.6926549999999999 1.0000\n Ta Ta24 1.0 0.40677100000000005 0.7438230000000001 0.034693 1.0000\n Ta Ta25 1.0 0.09160000000000003 0.019675 0.6812719999999999 1.0000\n Ta Ta26 1.0 0.020618000000000004 0.175021 0.107105 1.0000\n Ta Ta27 1.0 0.041861 0.01351 0.307114 1.0000\n Ta Ta28 1.0 0.24073900000000006 0.577815 0.329953 1.0000\n Ta Ta29 1.0 0.36943800000000004 0.484388 0.5712329999999999 1.0000\n Ta Ta30 1.0 0.629233 0.810367 0.207076 1.0000\n Ta Ta31 1.0 0.9923220000000003 0.410368 0.301523 1.0000\n Ta Ta32 1.0 0.8344630000000001 0.565863 0.790553 1.0000\n Ta Ta33 1.0 0.613993 0.8946970000000001 0.689789 1.0000\n Ta Ta34 1.0 0.6936230000000001 0.67176 0.464274 1.0000\n Ta Ta35 1.0 0.4815100000000001 0.208259 0.092595 1.0000\n Ta Ta36 1.0 0.6786120000000001 0.424291 0.580509 1.0000\n Ta Ta37 1.0 0.600092 0.179702 0.8301829999999998 1.0000\n Ta Ta38 1.0 0.965389 0.704291 0.342824 1.0000\n Ta Ta39 1.0 0.8782220000000002 0.8330620000000001 0.7984409999999998 1.0000\n Ta Ta40 1.0 0.5704570000000001 0.633915 0.78062 1.0000\n Ta Ta41 1.0 0.3255060000000001 0.425725 0.845557 1.0000\n Ta Ta42 1.0 0.932208 0.304088 0.66916 1.0000\n Ta Ta43 1.0 0.7418580000000001 0.100888 0.066726 1.0000\n Ta Ta44 1.0 0.561583 0.457842 0.9992089999999999 1.0000\n Ta Ta45 1.0 0.08476800000000002 0.528914 0.7727669999999999 1.0000\n Ta Ta46 1.0 0.4536950000000001 0.740293 0.539551 1.0000\n Ta Ta47 1.0 0.876179 0.207515 0.420753 1.0000\n Ta Ta48 1.0 0.17237700000000003 0.697857 0.565597 1.0000\n Ta Ta49 1.0 0.14204600000000003 0.204933 0.491854 1.0000\n Ta Ta50 1.0 0.338778 0.086763 0.9094489999999997 1.0000\n N N1 1.0 0.9811730000000001 0.745659 0.5280479999999999 1.0000\n N N2 1.0 0.5584630000000002 0.277173 0.649288 1.0000\n N N3 1.0 0.9479790000000001 0.404884 0.830011 1.0000\n N N4 1.0 0.9065870000000003 0.019505 0.15542899999999998 1.0000\n N N5 1.0 0.805231 0.9522690000000001 0.944965 1.0000\n N N6 1.0 0.9996610000000002 0.34782 0.4911169999999999 1.0000\n N N7 1.0 0.21837600000000001 0.76801 0.394401 1.0000\n N N8 1.0 0.39615800000000007 0.46814200000000006 0.377134 1.0000\n N N9 1.0 0.439436 0.584217 0.911153 1.0000\n N N10 1.0 0.013551 0.967407 0.841313 1.0000\n N N11 1.0 0.7139890000000001 0.75287 0.802795 1.0000\n N N12 1.0 0.259058 0.073584 0.598798 1.0000\n N N13 1.0 0.684537 0.49243200000000004 0.87058 1.0000\n N N14 1.0 0.7640300000000001 0.24844600000000003 0.755121 1.0000\n N N15 1.0 0.6239550000000001 0.5109190000000001 0.163983 1.0000\n N N16 1.0 0.649688 0.504713 0.402635 1.0000\n N N17 1.0 0.027152 0.21210100000000004 0.299426 1.0000\n N N18 1.0 0.28303200000000006 0.897977 0.033028 1.0000\n N N19 1.0 0.242459 0.54063 0.686925 1.0000\n N N20 1.0 0.29198900000000005 0.310944 0.516977 1.0000\n N N21 1.0 0.318234 0.2158 0.211769 1.0000\n N N22 1.0 0.781343 0.746444 0.317674 1.0000\n N N23 1.0 0.080622 0.741102 0.041763 1.0000\n N N24 1.0 0.8860600000000001 0.558823 0.005786 1.0000\n N N25 1.0 0.277953 0.236499 0.8057299999999997 1.0000\n N N26 1.0 0.5391210000000001 0.558428 0.605669 1.0000\n N N27 1.0 0.050921000000000015 0.356161 0.038648 1.0000\n N N28 1.0 0.562558 0.054911 0.989683 1.0000\n N N29 1.0 0.18601400000000007 0.8310330000000001 0.7138029999999999 1.0000\n N N30 1.0 0.17806999999999998 0.147483 0.009998 1.0000\n N N31 1.0 0.700169 0.275015 0.462435 1.0000\n N N32 1.0 0.439541 0.098845 0.445137 1.0000\n N N33 1.0 0.9900780000000002 0.686761 0.804428 1.0000\n N N34 1.0 0.8410950000000003 0.39034 0.177776 1.0000\n N N35 1.0 0.159047 0.447607 0.225608 1.0000\n N N36 1.0 0.90022 0.111761 0.6097199999999999 1.0000\n N N37 1.0 0.47655100000000006 0.055338 0.7486389999999999 1.0000\n N N38 1.0 0.39853400000000005 0.36983 0.021531 1.0000\n N N39 1.0 0.527678 0.756843 0.360058 1.0000\n N N40 1.0 0.650014 0.275718 0.008526 1.0000\n N N41 1.0 0.014698999999999999 0.838218 0.239731 1.0000\n N N42 1.0 0.74219 0.75229 0.073162 1.0000\n N N43 1.0 0.5411880000000001 0.274363 0.254305 1.0000\n N N44 1.0 0.8841530000000001 0.192755 0.9791619999999999 1.0000\n N N45 1.0 0.782687 0.596663 0.608148 1.0000\n N N46 1.0 0.7555720000000001 0.162318 0.263186 1.0000\n N N47 1.0 0.706162 0.967445 0.5087499999999999 1.0000\n N N48 1.0 0.339085 0.6604930000000001 0.18885999999999997 1.0000\n N N49 1.0 0.48086500000000004 0.81464 0.8375399999999998 1.0000\n N N50 1.0 0.07756 0.002534000000000001 0.490477 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta50N50Mo\n_chemical_formula_sum \"Ta50 N50 Mo1\"\n_cell_length_a 11.09207323\n_cell_length_b 10.63223837\n_cell_length_c 10.97325726\n_cell_angle_alpha 90.47321580999999\n_cell_angle_beta 91.80549763\n_cell_angle_gamma 87.44350961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.803745 0.589122 0.168481 1.0000\n Ta Ta2 1.0 0.19169900000000006 0.795876 0.193807 1.0000\n Ta Ta3 1.0 0.49868500000000004 0.586339 0.278252 1.0000\n Ta Ta4 1.0 0.904905 0.837747 0.076479 1.0000\n Ta Ta5 1.0 0.146452 0.836244 0.903271 1.0000\n Ta Ta6 1.0 0.05463900000000001 0.559976 0.08841799999999998 1.0000\n Ta Ta7 1.0 0.262756 0.951317 0.43795999999999996 1.0000\n Ta Ta8 1.0 0.259706 0.046286 0.162035 1.0000\n Ta Ta9 1.0 0.705813 0.146205 0.5956269999999999 1.0000\n Ta Ta10 1.0 0.7808640000000001 0.983109 0.307475 1.0000\n Ta Ta11 1.0 0.8623130000000001 0.093378 0.8231379999999998 1.0000\n Ta Ta12 1.0 0.897393 0.926978 0.537102 1.0000\n Ta Ta13 1.0 0.9529480000000001 0.535835 0.541688 1.0000\n Ta Ta14 1.0 0.3244840000000001 0.689816 0.7886149999999997 1.0000\n Ta Ta15 1.0 0.8247910000000002 0.38077400000000006 0.9811719999999999 1.0000\n Ta Ta16 1.0 0.40248500000000004 0.260467 0.360229 1.0000\n Ta Ta17 1.0 0.6982540000000002 0.35405000000000003 0.286966 1.0000\n Ta Ta18 1.0 0.630625 0.873556 0.9533779999999998 1.0000\n Ta Ta19 1.0 0.385856 0.214378 0.658803 1.0000\n Ta Ta20 1.0 0.10172300000000001 0.275833 0.8677319999999998 1.0000\n Ta Ta21 1.0 0.541771 0.94658 0.42423899999999987 1.0000\n Ta Ta22 1.0 0.232645 0.338387 0.089825 1.0000\n Ta Ta23 1.0 0.35230200000000006 0.922755 0.6926549999999999 1.0000\n Ta Ta24 1.0 0.40677100000000005 0.7438230000000001 0.034693 1.0000\n Ta Ta25 1.0 0.09160000000000003 0.019675 0.6812719999999999 1.0000\n Ta Ta26 1.0 0.020618000000000004 0.175021 0.107105 1.0000\n Ta Ta27 1.0 0.041861 0.01351 0.307114 1.0000\n Ta Ta28 1.0 0.24073900000000006 0.577815 0.329953 1.0000\n Ta Ta29 1.0 0.36943800000000004 0.484388 0.5712329999999999 1.0000\n Ta Ta30 1.0 0.629233 0.810367 0.207076 1.0000\n Ta Ta31 1.0 0.9923220000000003 0.410368 0.301523 1.0000\n Ta Ta32 1.0 0.8344630000000001 0.565863 0.790553 1.0000\n Ta Ta33 1.0 0.613993 0.8946970000000001 0.689789 1.0000\n Ta Ta34 1.0 0.6936230000000001 0.67176 0.464274 1.0000\n Ta Ta35 1.0 0.4815100000000001 0.208259 0.092595 1.0000\n Ta Ta36 1.0 0.6786120000000001 0.424291 0.580509 1.0000\n Ta Ta37 1.0 0.600092 0.179702 0.8301829999999998 1.0000\n Ta Ta38 1.0 0.965389 0.704291 0.342824 1.0000\n Ta Ta39 1.0 0.8782220000000002 0.8330620000000001 0.7984409999999998 1.0000\n Ta Ta40 1.0 0.5704570000000001 0.633915 0.78062 1.0000\n Ta Ta41 1.0 0.3255060000000001 0.425725 0.845557 1.0000\n Ta Ta42 1.0 0.932208 0.304088 0.66916 1.0000\n Ta Ta43 1.0 0.7418580000000001 0.100888 0.066726 1.0000\n Ta Ta44 1.0 0.561583 0.457842 0.9992089999999999 1.0000\n Ta Ta45 1.0 0.08476800000000002 0.528914 0.7727669999999999 1.0000\n Ta Ta46 1.0 0.4536950000000001 0.740293 0.539551 1.0000\n Ta Ta47 1.0 0.876179 0.207515 0.420753 1.0000\n Ta Ta48 1.0 0.17237700000000003 0.697857 0.565597 1.0000\n Ta Ta49 1.0 0.14204600000000003 0.204933 0.491854 1.0000\n Ta Ta50 1.0 0.338778 0.086763 0.9094489999999997 1.0000\n N N1 1.0 0.9811730000000001 0.745659 0.5280479999999999 1.0000\n N N2 1.0 0.5584630000000002 0.277173 0.649288 1.0000\n N N3 1.0 0.9479790000000001 0.404884 0.830011 1.0000\n N N4 1.0 0.9065870000000003 0.019505 0.15542899999999998 1.0000\n N N5 1.0 0.805231 0.9522690000000001 0.944965 1.0000\n N N6 1.0 0.9996610000000002 0.34782 0.4911169999999999 1.0000\n N N7 1.0 0.21837600000000001 0.76801 0.394401 1.0000\n N N8 1.0 0.39615800000000007 0.46814200000000006 0.377134 1.0000\n N N9 1.0 0.439436 0.584217 0.911153 1.0000\n N N10 1.0 0.013551 0.967407 0.841313 1.0000\n N N11 1.0 0.7139890000000001 0.75287 0.802795 1.0000\n N N12 1.0 0.259058 0.073584 0.598798 1.0000\n N N13 1.0 0.684537 0.49243200000000004 0.87058 1.0000\n N N14 1.0 0.7640300000000001 0.24844600000000003 0.755121 1.0000\n N N15 1.0 0.6239550000000001 0.5109190000000001 0.163983 1.0000\n N N16 1.0 0.649688 0.504713 0.402635 1.0000\n N N17 1.0 0.027152 0.21210100000000004 0.299426 1.0000\n N N18 1.0 0.28303200000000006 0.897977 0.033028 1.0000\n N N19 1.0 0.242459 0.54063 0.686925 1.0000\n N N20 1.0 0.29198900000000005 0.310944 0.516977 1.0000\n N N21 1.0 0.318234 0.2158 0.211769 1.0000\n N N22 1.0 0.781343 0.746444 0.317674 1.0000\n N N23 1.0 0.080622 0.741102 0.041763 1.0000\n N N24 1.0 0.8860600000000001 0.558823 0.005786 1.0000\n N N25 1.0 0.277953 0.236499 0.8057299999999997 1.0000\n N N26 1.0 0.5391210000000001 0.558428 0.605669 1.0000\n N N27 1.0 0.050921000000000015 0.356161 0.038648 1.0000\n N N28 1.0 0.562558 0.054911 0.989683 1.0000\n N N29 1.0 0.18601400000000007 0.8310330000000001 0.7138029999999999 1.0000\n N N30 1.0 0.17806999999999998 0.147483 0.009998 1.0000\n N N31 1.0 0.700169 0.275015 0.462435 1.0000\n N N32 1.0 0.439541 0.098845 0.445137 1.0000\n N N33 1.0 0.9900780000000002 0.686761 0.804428 1.0000\n N N34 1.0 0.8410950000000003 0.39034 0.177776 1.0000\n N N35 1.0 0.159047 0.447607 0.225608 1.0000\n N N36 1.0 0.90022 0.111761 0.6097199999999999 1.0000\n N N37 1.0 0.47655100000000006 0.055338 0.7486389999999999 1.0000\n N N38 1.0 0.39853400000000005 0.36983 0.021531 1.0000\n N N39 1.0 0.527678 0.756843 0.360058 1.0000\n N N40 1.0 0.650014 0.275718 0.008526 1.0000\n N N41 1.0 0.014698999999999999 0.838218 0.239731 1.0000\n N N42 1.0 0.74219 0.75229 0.073162 1.0000\n N N43 1.0 0.5411880000000001 0.274363 0.254305 1.0000\n N N44 1.0 0.8841530000000001 0.192755 0.9791619999999999 1.0000\n N N45 1.0 0.782687 0.596663 0.608148 1.0000\n N N46 1.0 0.7555720000000001 0.162318 0.263186 1.0000\n N N47 1.0 0.706162 0.967445 0.5087499999999999 1.0000\n N N48 1.0 0.339085 0.6604930000000001 0.18885999999999997 1.0000\n N N49 1.0 0.48086500000000004 0.81464 0.8375399999999998 1.0000\n N N50 1.0 0.07756 0.002534000000000001 0.490477 1.0000\n Mo Mo1 1.0 0.8617392870000001 0.364261818 0.8334059209999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c28073c8-3351-45f8-98e2-4a0dba3fb27e", "mp_id": "mp-775339", "action_prompt": "Insert a Ds atom in the line between atoms at indices 16 and 15, and the inserted atom must be 0.67 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Si12O30\n_chemical_formula_sum \"Li4 V2 Si12 O30\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Si12O30Ds\n_chemical_formula_sum \"Li4 V2 Si12 O30 Ds1\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n Ds Ds1 1.0 0.63141294 0.7985824700000002 0.7265422400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89cea503-a766-494e-b96c-e8391151d76f", "mp_id": "mp-649415", "action_prompt": "Insert a No atom in the line between atoms at indices 18 and 16, and the inserted atom must be 2.54 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Bi4N4Cl12O12\n_chemical_formula_sum \"K4 Bi4 N4 Cl12 O12\"\n_cell_length_a 8.531401\n_cell_length_b 10.022379\n_cell_length_c 10.45207687\n_cell_angle_alpha 67.52483892000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.584988 0.642872 0.194526 1.0000\n K K2 1.0 0.4150119999999999 0.357128 0.805474 1.0000\n K K3 1.0 0.9150119999999998 0.6428720000000001 0.694526 1.0000\n K K4 1.0 0.084988 0.35712799999999995 0.305474 1.0000\n Bi Bi1 1.0 0.080304 0.863734 0.223011 1.0000\n Bi Bi2 1.0 0.580304 0.136266 0.276989 1.0000\n Bi Bi3 1.0 0.9196959999999996 0.13626599999999994 0.776989 1.0000\n Bi Bi4 1.0 0.419696 0.863734 0.723011 1.0000\n N N1 1.0 0.7797079999999998 0.3249 0.942792 1.0000\n N N2 1.0 0.720292 0.3249000000000001 0.442792 1.0000\n N N3 1.0 0.2202919999999999 0.6751 0.057208 1.0000\n N N4 1.0 0.27970799999999985 0.6751 0.557208 1.0000\n Cl Cl1 1.0 0.592113 0.64908 0.871468 1.0000\n Cl Cl2 1.0 0.8715489999999997 0.864343 0.033091 1.0000\n Cl Cl3 1.0 0.09211299999999996 0.35092 0.628532 1.0000\n Cl Cl4 1.0 0.628451 0.864343 0.533091 1.0000\n Cl Cl5 1.0 0.438855 0.9585690000000001 0.190954 1.0000\n Cl Cl6 1.0 0.12845099999999993 0.13565699999999997 0.966909 1.0000\n Cl Cl7 1.0 0.561145 0.04143099999999999 0.809046 1.0000\n Cl Cl8 1.0 0.371549 0.13565700000000003 0.46690899999999996 1.0000\n Cl Cl9 1.0 0.907887 0.6490800000000001 0.371468 1.0000\n Cl Cl10 1.0 0.938855 0.04143100000000001 0.309046 1.0000\n Cl Cl11 1.0 0.061145 0.9585690000000001 0.690954 1.0000\n Cl Cl12 1.0 0.40788699999999994 0.35091999999999995 0.128532 1.0000\n O O1 1.0 0.266918 0.6501820000000001 0.688779 1.0000\n O O2 1.0 0.20537699999999992 0.7837420000000002 0.474294 1.0000\n O O3 1.0 0.7669179999999997 0.349818 0.811221 1.0000\n O O4 1.0 0.1375949999999999 0.59484 0.019203 1.0000\n O O5 1.0 0.29462299999999986 0.783742 0.974294 1.0000\n O O6 1.0 0.794623 0.21625799999999998 0.525706 1.0000\n O O7 1.0 0.36240499999999987 0.5948400000000001 0.519203 1.0000\n O O8 1.0 0.862405 0.40516000000000013 0.9807969999999999 1.0000\n O O9 1.0 0.7053769999999997 0.21625800000000003 0.025706 1.0000\n O O10 1.0 0.233082 0.6501820000000001 0.188779 1.0000\n O O11 1.0 0.6375949999999997 0.40516 0.480797 1.0000\n O O12 1.0 0.733082 0.34981799999999996 0.311221 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Bi4N4Cl12O12No\n_chemical_formula_sum \"K4 Bi4 N4 Cl12 O12 No1\"\n_cell_length_a 8.531401\n_cell_length_b 10.022379\n_cell_length_c 10.45207687\n_cell_angle_alpha 67.52483892000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.584988 0.642872 0.194526 1.0000\n K K2 1.0 0.4150119999999999 0.357128 0.805474 1.0000\n K K3 1.0 0.9150119999999998 0.6428720000000001 0.694526 1.0000\n K K4 1.0 0.084988 0.35712799999999995 0.305474 1.0000\n Bi Bi1 1.0 0.080304 0.863734 0.223011 1.0000\n Bi Bi2 1.0 0.580304 0.136266 0.276989 1.0000\n Bi Bi3 1.0 0.9196959999999996 0.13626599999999994 0.776989 1.0000\n Bi Bi4 1.0 0.419696 0.863734 0.723011 1.0000\n N N1 1.0 0.7797079999999998 0.3249 0.942792 1.0000\n N N2 1.0 0.720292 0.3249000000000001 0.442792 1.0000\n N N3 1.0 0.2202919999999999 0.6751 0.057208 1.0000\n N N4 1.0 0.27970799999999985 0.6751 0.557208 1.0000\n Cl Cl1 1.0 0.592113 0.64908 0.871468 1.0000\n Cl Cl2 1.0 0.8715489999999997 0.864343 0.033091 1.0000\n Cl Cl3 1.0 0.09211299999999996 0.35092 0.628532 1.0000\n Cl Cl4 1.0 0.628451 0.864343 0.533091 1.0000\n Cl Cl5 1.0 0.438855 0.9585690000000001 0.190954 1.0000\n Cl Cl6 1.0 0.12845099999999993 0.13565699999999997 0.966909 1.0000\n Cl Cl7 1.0 0.561145 0.04143099999999999 0.809046 1.0000\n Cl Cl8 1.0 0.371549 0.13565700000000003 0.46690899999999996 1.0000\n Cl Cl9 1.0 0.907887 0.6490800000000001 0.371468 1.0000\n Cl Cl10 1.0 0.938855 0.04143100000000001 0.309046 1.0000\n Cl Cl11 1.0 0.061145 0.9585690000000001 0.690954 1.0000\n Cl Cl12 1.0 0.40788699999999994 0.35091999999999995 0.128532 1.0000\n O O1 1.0 0.266918 0.6501820000000001 0.688779 1.0000\n O O2 1.0 0.20537699999999992 0.7837420000000002 0.474294 1.0000\n O O3 1.0 0.7669179999999997 0.349818 0.811221 1.0000\n O O4 1.0 0.1375949999999999 0.59484 0.019203 1.0000\n O O5 1.0 0.29462299999999986 0.783742 0.974294 1.0000\n O O6 1.0 0.794623 0.21625799999999998 0.525706 1.0000\n O O7 1.0 0.36240499999999987 0.5948400000000001 0.519203 1.0000\n O O8 1.0 0.862405 0.40516000000000013 0.9807969999999999 1.0000\n O O9 1.0 0.7053769999999997 0.21625800000000003 0.025706 1.0000\n O O10 1.0 0.233082 0.6501820000000001 0.188779 1.0000\n O O11 1.0 0.6375949999999997 0.40516 0.480797 1.0000\n O O12 1.0 0.733082 0.34981799999999996 0.311221 1.0000\n No No1 1.0 0.52678151 0.29914677800000006 0.635362148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70c106e5-59b1-417a-9725-bc9a03a613e3", "mp_id": "mp-21827", "action_prompt": "Insert a Zn atom in the line between atoms at indices 16 and 27, and the inserted atom must be 5.49 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural In18Cu8Se32\n_chemical_formula_sum \"In18 Cu8 Se32\"\n_cell_length_a 11.850994\n_cell_length_b 11.850994\n_cell_length_c 11.850994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23950700000000005 0.49999999999999994 0.49999999999999994 1.0000\n In In2 1.0 0.23080600000000004 0.0 0.49999999999999994 1.0000\n In In3 1.0 0.769194 0.49999999999999994 0.0 1.0000\n In In4 1.0 0.49999999999999994 0.0 0.769194 1.0000\n In In5 1.0 0.0 0.769194 0.49999999999999994 1.0000\n In In6 1.0 0.49999999999999994 0.0 0.23080600000000004 1.0000\n In In7 1.0 0.0 0.23080600000000004 0.49999999999999994 1.0000\n In In8 1.0 0.49999999999999994 0.23080600000000004 0.0 1.0000\n In In9 1.0 0.49999999999999994 0.769194 0.0 1.0000\n In In10 1.0 0.0 0.49999999999999994 0.769194 1.0000\n In In11 1.0 0.0 0.49999999999999994 0.23080600000000004 1.0000\n In In12 1.0 0.769194 0.0 0.49999999999999994 1.0000\n In In13 1.0 0.23080600000000004 0.49999999999999994 0.0 1.0000\n In In14 1.0 0.49999999999999994 0.23950700000000005 0.49999999999999994 1.0000\n In In15 1.0 0.49999999999999994 0.760493 0.49999999999999994 1.0000\n In In16 1.0 0.49999999999999994 0.49999999999999994 0.760493 1.0000\n In In17 1.0 0.49999999999999994 0.49999999999999994 0.23950700000000005 1.0000\n In In18 1.0 0.760493 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.22948600000000005 0.22948600000000005 0.22948600000000005 1.0000\n Cu Cu2 1.0 0.770514 0.22948600000000005 0.770514 1.0000\n Cu Cu3 1.0 0.770514 0.770514 0.22948600000000005 1.0000\n Cu Cu4 1.0 0.22948600000000005 0.770514 0.770514 1.0000\n Cu Cu5 1.0 0.7574930000000001 0.7574930000000001 0.7574930000000001 1.0000\n Cu Cu6 1.0 0.24250700000000006 0.7574930000000001 0.24250700000000006 1.0000\n Cu Cu7 1.0 0.24250700000000006 0.24250700000000006 0.7574930000000001 1.0000\n Cu Cu8 1.0 0.7574930000000001 0.24250700000000006 0.24250700000000006 1.0000\n Se Se1 1.0 0.8815030000000001 0.649168 0.8815030000000001 1.0000\n Se Se2 1.0 0.8815030000000001 0.8815030000000001 0.649168 1.0000\n Se Se3 1.0 0.118497 0.350832 0.8815030000000001 1.0000\n Se Se4 1.0 0.350832 0.118497 0.8815030000000001 1.0000\n Se Se5 1.0 0.118497 0.649168 0.118497 1.0000\n Se Se6 1.0 0.649168 0.118497 0.118497 1.0000\n Se Se7 1.0 0.8815030000000001 0.118497 0.350832 1.0000\n Se Se8 1.0 0.118497 0.8815030000000001 0.350832 1.0000\n Se Se9 1.0 0.649168 0.8815030000000001 0.8815030000000001 1.0000\n Se Se10 1.0 0.350832 0.8815030000000001 0.118497 1.0000\n Se Se11 1.0 0.8815030000000001 0.350832 0.118497 1.0000\n Se Se12 1.0 0.12014000000000001 0.8798600000000001 0.8798600000000001 1.0000\n Se Se13 1.0 0.118497 0.118497 0.649168 1.0000\n Se Se14 1.0 0.638639 0.638639 0.13095500000000002 1.0000\n Se Se15 1.0 0.3613610000000001 0.8690450000000001 0.638639 1.0000\n Se Se16 1.0 0.8690450000000001 0.3613610000000001 0.638639 1.0000\n Se Se17 1.0 0.3613610000000001 0.13095500000000002 0.3613610000000001 1.0000\n Se Se18 1.0 0.13095500000000002 0.3613610000000001 0.3613610000000001 1.0000\n Se Se19 1.0 0.12014000000000001 0.12014000000000001 0.12014000000000001 1.0000\n Se Se20 1.0 0.8798600000000001 0.12014000000000001 0.8798600000000001 1.0000\n Se Se21 1.0 0.8798600000000001 0.8798600000000001 0.12014000000000001 1.0000\n Se Se22 1.0 0.635217 0.36478300000000013 0.36478300000000013 1.0000\n Se Se23 1.0 0.635217 0.635217 0.635217 1.0000\n Se Se24 1.0 0.36478300000000013 0.635217 0.36478300000000013 1.0000\n Se Se25 1.0 0.36478300000000013 0.36478300000000013 0.635217 1.0000\n Se Se26 1.0 0.3613610000000001 0.638639 0.8690450000000001 1.0000\n Se Se27 1.0 0.3613610000000001 0.3613610000000001 0.13095500000000002 1.0000\n Se Se28 1.0 0.638639 0.13095500000000002 0.638639 1.0000\n Se Se29 1.0 0.638639 0.8690450000000001 0.3613610000000001 1.0000\n Se Se30 1.0 0.8690450000000001 0.638639 0.3613610000000001 1.0000\n Se Se31 1.0 0.13095500000000002 0.638639 0.638639 1.0000\n Se Se32 1.0 0.638639 0.3613610000000001 0.8690450000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural In18Cu8Se32Zn\n_chemical_formula_sum \"In18 Cu8 Se32 Zn1\"\n_cell_length_a 11.850994\n_cell_length_b 11.850994\n_cell_length_c 11.850994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23950700000000005 0.49999999999999994 0.49999999999999994 1.0000\n In In2 1.0 0.23080600000000004 0.0 0.49999999999999994 1.0000\n In In3 1.0 0.769194 0.49999999999999994 0.0 1.0000\n In In4 1.0 0.49999999999999994 0.0 0.769194 1.0000\n In In5 1.0 0.0 0.769194 0.49999999999999994 1.0000\n In In6 1.0 0.49999999999999994 0.0 0.23080600000000004 1.0000\n In In7 1.0 0.0 0.23080600000000004 0.49999999999999994 1.0000\n In In8 1.0 0.49999999999999994 0.23080600000000004 0.0 1.0000\n In In9 1.0 0.49999999999999994 0.769194 0.0 1.0000\n In In10 1.0 0.0 0.49999999999999994 0.769194 1.0000\n In In11 1.0 0.0 0.49999999999999994 0.23080600000000004 1.0000\n In In12 1.0 0.769194 0.0 0.49999999999999994 1.0000\n In In13 1.0 0.23080600000000004 0.49999999999999994 0.0 1.0000\n In In14 1.0 0.49999999999999994 0.23950700000000005 0.49999999999999994 1.0000\n In In15 1.0 0.49999999999999994 0.760493 0.49999999999999994 1.0000\n In In16 1.0 0.49999999999999994 0.49999999999999994 0.760493 1.0000\n In In17 1.0 0.49999999999999994 0.49999999999999994 0.23950700000000005 1.0000\n In In18 1.0 0.760493 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.22948600000000005 0.22948600000000005 0.22948600000000005 1.0000\n Cu Cu2 1.0 0.770514 0.22948600000000005 0.770514 1.0000\n Cu Cu3 1.0 0.770514 0.770514 0.22948600000000005 1.0000\n Cu Cu4 1.0 0.22948600000000005 0.770514 0.770514 1.0000\n Cu Cu5 1.0 0.7574930000000001 0.7574930000000001 0.7574930000000001 1.0000\n Cu Cu6 1.0 0.24250700000000006 0.7574930000000001 0.24250700000000006 1.0000\n Cu Cu7 1.0 0.24250700000000006 0.24250700000000006 0.7574930000000001 1.0000\n Cu Cu8 1.0 0.7574930000000001 0.24250700000000006 0.24250700000000006 1.0000\n Se Se1 1.0 0.8815030000000001 0.649168 0.8815030000000001 1.0000\n Se Se2 1.0 0.8815030000000001 0.8815030000000001 0.649168 1.0000\n Se Se3 1.0 0.118497 0.350832 0.8815030000000001 1.0000\n Se Se4 1.0 0.350832 0.118497 0.8815030000000001 1.0000\n Se Se5 1.0 0.118497 0.649168 0.118497 1.0000\n Se Se6 1.0 0.649168 0.118497 0.118497 1.0000\n Se Se7 1.0 0.8815030000000001 0.118497 0.350832 1.0000\n Se Se8 1.0 0.118497 0.8815030000000001 0.350832 1.0000\n Se Se9 1.0 0.649168 0.8815030000000001 0.8815030000000001 1.0000\n Se Se10 1.0 0.350832 0.8815030000000001 0.118497 1.0000\n Se Se11 1.0 0.8815030000000001 0.350832 0.118497 1.0000\n Se Se12 1.0 0.12014000000000001 0.8798600000000001 0.8798600000000001 1.0000\n Se Se13 1.0 0.118497 0.118497 0.649168 1.0000\n Se Se14 1.0 0.638639 0.638639 0.13095500000000002 1.0000\n Se Se15 1.0 0.3613610000000001 0.8690450000000001 0.638639 1.0000\n Se Se16 1.0 0.8690450000000001 0.3613610000000001 0.638639 1.0000\n Se Se17 1.0 0.3613610000000001 0.13095500000000002 0.3613610000000001 1.0000\n Se Se18 1.0 0.13095500000000002 0.3613610000000001 0.3613610000000001 1.0000\n Se Se19 1.0 0.12014000000000001 0.12014000000000001 0.12014000000000001 1.0000\n Se Se20 1.0 0.8798600000000001 0.12014000000000001 0.8798600000000001 1.0000\n Se Se21 1.0 0.8798600000000001 0.8798600000000001 0.12014000000000001 1.0000\n Se Se22 1.0 0.635217 0.36478300000000013 0.36478300000000013 1.0000\n Se Se23 1.0 0.635217 0.635217 0.635217 1.0000\n Se Se24 1.0 0.36478300000000013 0.635217 0.36478300000000013 1.0000\n Se Se25 1.0 0.36478300000000013 0.36478300000000013 0.635217 1.0000\n Se Se26 1.0 0.3613610000000001 0.638639 0.8690450000000001 1.0000\n Se Se27 1.0 0.3613610000000001 0.3613610000000001 0.13095500000000002 1.0000\n Se Se28 1.0 0.638639 0.13095500000000002 0.638639 1.0000\n Se Se29 1.0 0.638639 0.8690450000000001 0.3613610000000001 1.0000\n Se Se30 1.0 0.8690450000000001 0.638639 0.3613610000000001 1.0000\n Se Se31 1.0 0.13095500000000002 0.638639 0.638639 1.0000\n Se Se32 1.0 0.638639 0.3613610000000001 0.8690450000000001 1.0000\n Zn Zn1 1.0 0.7609480520000002 0.7609480520000002 0.5197151240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf542323-336e-48b1-a27b-d2c3e72a2c89", "mp_id": "mp-1196507", "action_prompt": "Insert a Zr atom in the line between atoms at indices 0 and 30, and the inserted atom must be 2.49 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K36Fe8O32\n_chemical_formula_sum \"K36 Fe8 O32\"\n_cell_length_a 10.56596146\n_cell_length_b 10.56596146\n_cell_length_c 13.58791175\n_cell_angle_alpha 87.37090795\n_cell_angle_beta 87.37090795\n_cell_angle_gamma 76.38071799000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.108355 0.712738 0.716869 1.0000\n K K2 1.0 0.287262 0.891645 0.7831309999999999 1.0000\n K K3 1.0 0.891645 0.287262 0.283131 1.0000\n K K4 1.0 0.7127379999999999 0.10835499999999999 0.216869 1.0000\n K K5 1.0 0.443775 0.556225 0.75 1.0000\n K K6 1.0 0.556225 0.4437749999999999 0.25 1.0000\n K K7 1.0 0.906754 0.398037 0.534597 1.0000\n K K8 1.0 0.601963 0.093246 0.965403 1.0000\n K K9 1.0 0.09324599999999998 0.601963 0.46540299999999996 1.0000\n K K10 1.0 0.3980370000000001 0.906754 0.034597 1.0000\n K K11 1.0 0.904178 0.68749 0.890289 1.0000\n K K12 1.0 0.31251 0.095822 0.609711 1.0000\n K K13 1.0 0.095822 0.31251 0.109711 1.0000\n K K14 1.0 0.68749 0.9041779999999999 0.390289 1.0000\n K K15 1.0 0.923476 0.9041709999999998 0.539146 1.0000\n K K16 1.0 0.09582900000000003 0.07652399999999998 0.960854 1.0000\n K K17 1.0 0.076524 0.09582900000000001 0.460854 1.0000\n K K18 1.0 0.904171 0.9234759999999999 0.039146 1.0000\n K K19 1.0 0.20062699999999997 0.389832 0.657955 1.0000\n K K20 1.0 0.610168 0.799373 0.8420449999999999 1.0000\n K K21 1.0 0.799373 0.610168 0.342045 1.0000\n K K22 1.0 0.38983199999999996 0.20062699999999997 0.157955 1.0000\n K K23 1.0 0.612633 0.579525 0.027869999999999995 1.0000\n K K24 1.0 0.420475 0.3873669999999999 0.47213 1.0000\n K K25 1.0 0.38736699999999996 0.420475 0.97213 1.0000\n K K26 1.0 0.579525 0.612633 0.52787 1.0000\n K K27 1.0 0.09412400000000001 0.401488 0.880063 1.0000\n K K28 1.0 0.598512 0.905876 0.6199369999999998 1.0000\n K K29 1.0 0.9058760000000002 0.598512 0.11993699999999999 1.0000\n K K30 1.0 0.40148799999999996 0.094124 0.380063 1.0000\n K K31 1.0 0.815076 0.38640700000000006 0.786473 1.0000\n K K32 1.0 0.613593 0.184924 0.713527 1.0000\n K K33 1.0 0.18492400000000003 0.613593 0.213527 1.0000\n K K34 1.0 0.386407 0.8150759999999999 0.286473 1.0000\n K K35 1.0 0.960605 0.039395 0.75 1.0000\n K K36 1.0 0.03939499999999999 0.960605 0.25 1.0000\n Fe Fe1 1.0 0.8243579999999999 0.661437 0.661285 1.0000\n Fe Fe2 1.0 0.338563 0.175642 0.8387149999999999 1.0000\n Fe Fe3 1.0 0.175642 0.338563 0.338715 1.0000\n Fe Fe4 1.0 0.661437 0.8243579999999999 0.161285 1.0000\n Fe Fe5 1.0 0.19847500000000007 0.726073 0.9807309999999999 1.0000\n Fe Fe6 1.0 0.273927 0.801525 0.519269 1.0000\n Fe Fe7 1.0 0.8015249999999999 0.273927 0.019269 1.0000\n Fe Fe8 1.0 0.7260729999999999 0.198475 0.480731 1.0000\n O O1 1.0 0.08947499999999997 0.83573 0.890787 1.0000\n O O2 1.0 0.16427 0.910525 0.609213 1.0000\n O O3 1.0 0.9105249999999999 0.16427 0.109213 1.0000\n O O4 1.0 0.83573 0.089475 0.390787 1.0000\n O O5 1.0 0.140756 0.571944 0.016527 1.0000\n O O6 1.0 0.42805599999999994 0.859244 0.483473 1.0000\n O O7 1.0 0.859244 0.428056 0.983473 1.0000\n O O8 1.0 0.571944 0.140756 0.516527 1.0000\n O O9 1.0 0.827382 0.181977 0.592379 1.0000\n O O10 1.0 0.8180229999999998 0.172618 0.9076209999999999 1.0000\n O O11 1.0 0.17261799999999997 0.818023 0.407621 1.0000\n O O12 1.0 0.18197700000000006 0.8273819999999998 0.092379 1.0000\n O O13 1.0 0.3123349999999999 0.628983 0.577882 1.0000\n O O14 1.0 0.371017 0.6876649999999999 0.922118 1.0000\n O O15 1.0 0.687665 0.3710169999999999 0.422118 1.0000\n O O16 1.0 0.628983 0.312335 0.07788199999999999 1.0000\n O O17 1.0 0.815475 0.691937 0.521465 1.0000\n O O18 1.0 0.3080629999999999 0.184525 0.978535 1.0000\n O O19 1.0 0.184525 0.30806299999999986 0.47853499999999993 1.0000\n O O20 1.0 0.6919370000000001 0.815475 0.021465 1.0000\n O O21 1.0 0.971672 0.531475 0.703361 1.0000\n O O22 1.0 0.46852499999999997 0.028328 0.796639 1.0000\n O O23 1.0 0.028328000000000006 0.46852499999999997 0.29663899999999993 1.0000\n O O24 1.0 0.531475 0.971672 0.203361 1.0000\n O O25 1.0 0.8329409999999998 0.819104 0.716694 1.0000\n O O26 1.0 0.18089599999999995 0.167059 0.783306 1.0000\n O O27 1.0 0.167059 0.180896 0.283306 1.0000\n O O28 1.0 0.819104 0.832941 0.216694 1.0000\n O O29 1.0 0.6697500000000001 0.6129419999999999 0.7088879999999999 1.0000\n O O30 1.0 0.387058 0.33025 0.791112 1.0000\n O O31 1.0 0.33024999999999993 0.387058 0.291112 1.0000\n O O32 1.0 0.612942 0.66975 0.208888 1.0000\n", "output": "data_image0\n_chemical_formula_structural K36Fe8O32Zr\n_chemical_formula_sum \"K36 Fe8 O32 Zr1\"\n_cell_length_a 10.56596146\n_cell_length_b 10.56596146\n_cell_length_c 13.58791175\n_cell_angle_alpha 87.37090795\n_cell_angle_beta 87.37090795\n_cell_angle_gamma 76.38071799000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.108355 0.712738 0.716869 1.0000\n K K2 1.0 0.287262 0.891645 0.7831309999999999 1.0000\n K K3 1.0 0.891645 0.287262 0.283131 1.0000\n K K4 1.0 0.7127379999999999 0.10835499999999999 0.216869 1.0000\n K K5 1.0 0.443775 0.556225 0.75 1.0000\n K K6 1.0 0.556225 0.4437749999999999 0.25 1.0000\n K K7 1.0 0.906754 0.398037 0.534597 1.0000\n K K8 1.0 0.601963 0.093246 0.965403 1.0000\n K K9 1.0 0.09324599999999998 0.601963 0.46540299999999996 1.0000\n K K10 1.0 0.3980370000000001 0.906754 0.034597 1.0000\n K K11 1.0 0.904178 0.68749 0.890289 1.0000\n K K12 1.0 0.31251 0.095822 0.609711 1.0000\n K K13 1.0 0.095822 0.31251 0.109711 1.0000\n K K14 1.0 0.68749 0.9041779999999999 0.390289 1.0000\n K K15 1.0 0.923476 0.9041709999999998 0.539146 1.0000\n K K16 1.0 0.09582900000000003 0.07652399999999998 0.960854 1.0000\n K K17 1.0 0.076524 0.09582900000000001 0.460854 1.0000\n K K18 1.0 0.904171 0.9234759999999999 0.039146 1.0000\n K K19 1.0 0.20062699999999997 0.389832 0.657955 1.0000\n K K20 1.0 0.610168 0.799373 0.8420449999999999 1.0000\n K K21 1.0 0.799373 0.610168 0.342045 1.0000\n K K22 1.0 0.38983199999999996 0.20062699999999997 0.157955 1.0000\n K K23 1.0 0.612633 0.579525 0.027869999999999995 1.0000\n K K24 1.0 0.420475 0.3873669999999999 0.47213 1.0000\n K K25 1.0 0.38736699999999996 0.420475 0.97213 1.0000\n K K26 1.0 0.579525 0.612633 0.52787 1.0000\n K K27 1.0 0.09412400000000001 0.401488 0.880063 1.0000\n K K28 1.0 0.598512 0.905876 0.6199369999999998 1.0000\n K K29 1.0 0.9058760000000002 0.598512 0.11993699999999999 1.0000\n K K30 1.0 0.40148799999999996 0.094124 0.380063 1.0000\n K K31 1.0 0.815076 0.38640700000000006 0.786473 1.0000\n K K32 1.0 0.613593 0.184924 0.713527 1.0000\n K K33 1.0 0.18492400000000003 0.613593 0.213527 1.0000\n K K34 1.0 0.386407 0.8150759999999999 0.286473 1.0000\n K K35 1.0 0.960605 0.039395 0.75 1.0000\n K K36 1.0 0.03939499999999999 0.960605 0.25 1.0000\n Fe Fe1 1.0 0.8243579999999999 0.661437 0.661285 1.0000\n Fe Fe2 1.0 0.338563 0.175642 0.8387149999999999 1.0000\n Fe Fe3 1.0 0.175642 0.338563 0.338715 1.0000\n Fe Fe4 1.0 0.661437 0.8243579999999999 0.161285 1.0000\n Fe Fe5 1.0 0.19847500000000007 0.726073 0.9807309999999999 1.0000\n Fe Fe6 1.0 0.273927 0.801525 0.519269 1.0000\n Fe Fe7 1.0 0.8015249999999999 0.273927 0.019269 1.0000\n Fe Fe8 1.0 0.7260729999999999 0.198475 0.480731 1.0000\n O O1 1.0 0.08947499999999997 0.83573 0.890787 1.0000\n O O2 1.0 0.16427 0.910525 0.609213 1.0000\n O O3 1.0 0.9105249999999999 0.16427 0.109213 1.0000\n O O4 1.0 0.83573 0.089475 0.390787 1.0000\n O O5 1.0 0.140756 0.571944 0.016527 1.0000\n O O6 1.0 0.42805599999999994 0.859244 0.483473 1.0000\n O O7 1.0 0.859244 0.428056 0.983473 1.0000\n O O8 1.0 0.571944 0.140756 0.516527 1.0000\n O O9 1.0 0.827382 0.181977 0.592379 1.0000\n O O10 1.0 0.8180229999999998 0.172618 0.9076209999999999 1.0000\n O O11 1.0 0.17261799999999997 0.818023 0.407621 1.0000\n O O12 1.0 0.18197700000000006 0.8273819999999998 0.092379 1.0000\n O O13 1.0 0.3123349999999999 0.628983 0.577882 1.0000\n O O14 1.0 0.371017 0.6876649999999999 0.922118 1.0000\n O O15 1.0 0.687665 0.3710169999999999 0.422118 1.0000\n O O16 1.0 0.628983 0.312335 0.07788199999999999 1.0000\n O O17 1.0 0.815475 0.691937 0.521465 1.0000\n O O18 1.0 0.3080629999999999 0.184525 0.978535 1.0000\n O O19 1.0 0.184525 0.30806299999999986 0.47853499999999993 1.0000\n O O20 1.0 0.6919370000000001 0.815475 0.021465 1.0000\n O O21 1.0 0.971672 0.531475 0.703361 1.0000\n O O22 1.0 0.46852499999999997 0.028328 0.796639 1.0000\n O O23 1.0 0.028328000000000006 0.46852499999999997 0.29663899999999993 1.0000\n O O24 1.0 0.531475 0.971672 0.203361 1.0000\n O O25 1.0 0.8329409999999998 0.819104 0.716694 1.0000\n O O26 1.0 0.18089599999999995 0.167059 0.783306 1.0000\n O O27 1.0 0.167059 0.180896 0.283306 1.0000\n O O28 1.0 0.819104 0.832941 0.216694 1.0000\n O O29 1.0 0.6697500000000001 0.6129419999999999 0.7088879999999999 1.0000\n O O30 1.0 0.387058 0.33025 0.791112 1.0000\n O O31 1.0 0.33024999999999993 0.387058 0.291112 1.0000\n O O32 1.0 0.612942 0.66975 0.208888 1.0000\n Zr Zr1 1.0 0.34157293000000005 0.60504877 0.73983832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5c1c351-58bd-41ca-82be-727ce338f689", "mp_id": "mp-1239205", "action_prompt": "Insert a As atom in the line between atoms at indices 14 and 3, and the inserted atom must be 4.56 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Cr6Ag4S16\n_chemical_formula_sum \"Ta2 Cr6 Ag4 S16\"\n_cell_length_a 6.023637\n_cell_length_b 6.927959\n_cell_length_c 14.957959830000002\n_cell_angle_alpha 62.36883373999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 1.2820203175280414e-16 0.49999999999999983 1.0000\n Ta Ta2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr1 1.0 0.000744 0.248942 0.502336 1.0000\n Cr Cr2 1.0 0.000744 0.7510580000000001 0.9976639999999998 1.0000\n Cr Cr3 1.0 0.9992560000000003 0.751058 0.49766399999999994 1.0000\n Cr Cr4 1.0 0.9992560000000003 0.248942 0.0023359999999999995 1.0000\n Cr Cr5 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999983 1.0000\n Cr Cr6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ag Ag1 1.0 0.6594630000000001 2.5640406350560827e-16 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.340537 9.61515238146031e-17 0.24999999999999992 1.0000\n Ag Ag3 1.0 0.978915 0.5000000000000002 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.021085 0.5000000000000003 0.7499999999999998 1.0000\n S S1 1.0 0.161219 0.10471400000000013 0.3944469999999999 1.0000\n S S2 1.0 0.161219 0.8952860000000001 0.105553 1.0000\n S S3 1.0 0.8315870000000001 0.3968360000000002 0.6008839999999999 1.0000\n S S4 1.0 0.8315870000000001 0.6031640000000003 0.899116 1.0000\n S S5 1.0 0.838781 0.8952860000000002 0.6055529999999999 1.0000\n S S6 1.0 0.838781 0.1047140000000003 0.8944469999999997 1.0000\n S S7 1.0 0.168413 0.6031639999999999 0.399116 1.0000\n S S8 1.0 0.168413 0.396836 0.10088399999999999 1.0000\n S S9 1.0 0.33364 0.15106 0.604431 1.0000\n S S10 1.0 0.33364 0.8489400000000001 0.895569 1.0000\n S S11 1.0 0.6663600000000001 0.8489400000000001 0.395569 1.0000\n S S12 1.0 0.6663600000000001 0.15106 0.10443099999999997 1.0000\n S S13 1.0 0.6702870000000001 0.357702 0.39691499999999996 1.0000\n S S14 1.0 0.6702870000000001 0.642298 0.10308499999999997 1.0000\n S S15 1.0 0.329713 0.642298 0.603085 1.0000\n S S16 1.0 0.329713 0.35770200000000035 0.8969149999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Cr6Ag4S16As\n_chemical_formula_sum \"Ta2 Cr6 Ag4 S16 As1\"\n_cell_length_a 6.023637\n_cell_length_b 6.927959\n_cell_length_c 14.957959830000002\n_cell_angle_alpha 62.36883373999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 1.2820203175280414e-16 0.49999999999999983 1.0000\n Ta Ta2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr1 1.0 0.000744 0.248942 0.502336 1.0000\n Cr Cr2 1.0 0.000744 0.7510580000000001 0.9976639999999998 1.0000\n Cr Cr3 1.0 0.9992560000000003 0.751058 0.49766399999999994 1.0000\n Cr Cr4 1.0 0.9992560000000003 0.248942 0.0023359999999999995 1.0000\n Cr Cr5 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999983 1.0000\n Cr Cr6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ag Ag1 1.0 0.6594630000000001 2.5640406350560827e-16 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.340537 9.61515238146031e-17 0.24999999999999992 1.0000\n Ag Ag3 1.0 0.978915 0.5000000000000002 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.021085 0.5000000000000003 0.7499999999999998 1.0000\n S S1 1.0 0.161219 0.10471400000000013 0.3944469999999999 1.0000\n S S2 1.0 0.161219 0.8952860000000001 0.105553 1.0000\n S S3 1.0 0.8315870000000001 0.3968360000000002 0.6008839999999999 1.0000\n S S4 1.0 0.8315870000000001 0.6031640000000003 0.899116 1.0000\n S S5 1.0 0.838781 0.8952860000000002 0.6055529999999999 1.0000\n S S6 1.0 0.838781 0.1047140000000003 0.8944469999999997 1.0000\n S S7 1.0 0.168413 0.6031639999999999 0.399116 1.0000\n S S8 1.0 0.168413 0.396836 0.10088399999999999 1.0000\n S S9 1.0 0.33364 0.15106 0.604431 1.0000\n S S10 1.0 0.33364 0.8489400000000001 0.895569 1.0000\n S S11 1.0 0.6663600000000001 0.8489400000000001 0.395569 1.0000\n S S12 1.0 0.6663600000000001 0.15106 0.10443099999999997 1.0000\n S S13 1.0 0.6702870000000001 0.357702 0.39691499999999996 1.0000\n S S14 1.0 0.6702870000000001 0.642298 0.10308499999999997 1.0000\n S S15 1.0 0.329713 0.642298 0.603085 1.0000\n S S16 1.0 0.329713 0.35770200000000035 0.8969149999999998 1.0000\n As As1 1.0 0.407026227 0.5778434420000003 0.8036385799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "266c8e7c-e596-402f-96e6-b1d27fad7c60", "mp_id": "mp-1038443", "action_prompt": "Insert a Ds atom in the line between atoms at indices 52 and 40, and the inserted atom must be 2.39 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfMg30CdO32\n_chemical_formula_sum \"Hf1 Mg30 Cd1 O32\"\n_cell_length_a 8.661808\n_cell_length_b 8.661808\n_cell_length_c 8.652348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.242755 0.242755 0.0 1.0000\n Mg Mg8 1.0 0.757245 0.242755 0.0 1.0000\n Mg Mg9 1.0 0.242755 0.757245 0.0 1.0000\n Mg Mg10 1.0 0.757245 0.757245 0.0 1.0000\n Mg Mg11 1.0 0.248192 0.248192 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.751808 0.248192 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.248192 0.751808 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.751808 0.751808 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.248886 0.0 0.252067 1.0000\n Mg Mg16 1.0 0.751114 0.0 0.252067 1.0000\n Mg Mg17 1.0 0.242679 0.4999999999999999 0.256765 1.0000\n Mg Mg18 1.0 0.757321 0.4999999999999999 0.256765 1.0000\n Mg Mg19 1.0 0.248886 0.0 0.747933 1.0000\n Mg Mg20 1.0 0.751114 0.0 0.747933 1.0000\n Mg Mg21 1.0 0.242679 0.4999999999999999 0.743235 1.0000\n Mg Mg22 1.0 0.757321 0.4999999999999999 0.743235 1.0000\n Mg Mg23 1.0 0.0 0.248886 0.252067 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.242679 0.256765 1.0000\n Mg Mg25 1.0 0.0 0.751114 0.252067 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.757321 0.256765 1.0000\n Mg Mg27 1.0 0.0 0.248886 0.747933 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.242679 0.743235 1.0000\n Mg Mg29 1.0 0.0 0.751114 0.747933 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.757321 0.743235 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.275404 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254506 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254506 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.244236 1.0000\n O O5 1.0 0.0 0.0 0.724596 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745494 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745494 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.755764 1.0000\n O O9 1.0 0.252379 0.252379 0.250384 1.0000\n O O10 1.0 0.747621 0.252379 0.250384 1.0000\n O O11 1.0 0.252379 0.747621 0.250384 1.0000\n O O12 1.0 0.747621 0.747621 0.250384 1.0000\n O O13 1.0 0.252379 0.252379 0.749616 1.0000\n O O14 1.0 0.747621 0.252379 0.749616 1.0000\n O O15 1.0 0.252379 0.747621 0.749616 1.0000\n O O16 1.0 0.747621 0.747621 0.749616 1.0000\n O O17 1.0 0.276574 0.0 0.0 1.0000\n O O18 1.0 0.723426 0.0 0.0 1.0000\n O O19 1.0 0.258405 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.741595 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.255926 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.744074 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.253893 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.746107 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.276574 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.258405 0.0 1.0000\n O O27 1.0 0.0 0.723426 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.741595 0.0 1.0000\n O O29 1.0 0.0 0.255926 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.253893 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.744074 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.746107 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfMg30CdO32Ds\n_chemical_formula_sum \"Hf1 Mg30 Cd1 O32 Ds1\"\n_cell_length_a 8.661808\n_cell_length_b 8.661808\n_cell_length_c 8.652348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.242755 0.242755 0.0 1.0000\n Mg Mg8 1.0 0.757245 0.242755 0.0 1.0000\n Mg Mg9 1.0 0.242755 0.757245 0.0 1.0000\n Mg Mg10 1.0 0.757245 0.757245 0.0 1.0000\n Mg Mg11 1.0 0.248192 0.248192 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.751808 0.248192 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.248192 0.751808 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.751808 0.751808 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.248886 0.0 0.252067 1.0000\n Mg Mg16 1.0 0.751114 0.0 0.252067 1.0000\n Mg Mg17 1.0 0.242679 0.4999999999999999 0.256765 1.0000\n Mg Mg18 1.0 0.757321 0.4999999999999999 0.256765 1.0000\n Mg Mg19 1.0 0.248886 0.0 0.747933 1.0000\n Mg Mg20 1.0 0.751114 0.0 0.747933 1.0000\n Mg Mg21 1.0 0.242679 0.4999999999999999 0.743235 1.0000\n Mg Mg22 1.0 0.757321 0.4999999999999999 0.743235 1.0000\n Mg Mg23 1.0 0.0 0.248886 0.252067 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.242679 0.256765 1.0000\n Mg Mg25 1.0 0.0 0.751114 0.252067 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.757321 0.256765 1.0000\n Mg Mg27 1.0 0.0 0.248886 0.747933 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.242679 0.743235 1.0000\n Mg Mg29 1.0 0.0 0.751114 0.747933 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.757321 0.743235 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.275404 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254506 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254506 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.244236 1.0000\n O O5 1.0 0.0 0.0 0.724596 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745494 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745494 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.755764 1.0000\n O O9 1.0 0.252379 0.252379 0.250384 1.0000\n O O10 1.0 0.747621 0.252379 0.250384 1.0000\n O O11 1.0 0.252379 0.747621 0.250384 1.0000\n O O12 1.0 0.747621 0.747621 0.250384 1.0000\n O O13 1.0 0.252379 0.252379 0.749616 1.0000\n O O14 1.0 0.747621 0.252379 0.749616 1.0000\n O O15 1.0 0.252379 0.747621 0.749616 1.0000\n O O16 1.0 0.747621 0.747621 0.749616 1.0000\n O O17 1.0 0.276574 0.0 0.0 1.0000\n O O18 1.0 0.723426 0.0 0.0 1.0000\n O O19 1.0 0.258405 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.741595 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.255926 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.744074 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.253893 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.746107 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.276574 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.258405 0.0 1.0000\n O O27 1.0 0.0 0.723426 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.741595 0.0 1.0000\n O O29 1.0 0.0 0.255926 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.253893 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.744074 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.746107 0.4999999999999999 1.0000\n Ds Ds1 1.0 0.253162887 0.19660324100000004 0.30554913599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "613f7425-f2d5-430f-b50b-485e77219029", "mp_id": "mp-1235910", "action_prompt": "Insert a Ge atom in the line between atoms at indices 5 and 16, and the inserted atom must be 1.07 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMn6O4F8\n_chemical_formula_sum \"Li1 Mn6 O4 F8\"\n_cell_length_a 4.96618462\n_cell_length_b 7.95394579\n_cell_length_c 5.84797195\n_cell_angle_alpha 92.73156028999999\n_cell_angle_beta 91.94688431999998\n_cell_angle_gamma 88.24166634000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.024747999999999996 0.809191 0.350478 1.0000\n Mn Mn1 1.0 0.503029 0.007273000000000003 0.49849300000000013 1.0000\n Mn Mn2 1.0 0.569262 0.649095 0.20240200000000003 1.0000\n Mn Mn3 1.0 0.48997499999999994 0.335023 0.8107150000000001 1.0000\n Mn Mn4 1.0 0.903567 0.652357 0.73932 1.0000\n Mn Mn5 1.0 0.022012000000000007 0.333237 0.310173 1.0000\n Mn Mn6 1.0 0.0029200000000000077 0.9946009999999997 0.9777850000000002 1.0000\n O O1 1.0 0.821104 0.772089 0.038878 1.0000\n O O2 1.0 0.678677 0.7810009999999996 0.490936 1.0000\n O O3 1.0 0.6956150000000001 0.4300899999999998 0.07478 1.0000\n O O4 1.0 0.323369 0.22803199999999993 0.529964 1.0000\n F F1 1.0 0.789846 0.42360899999999985 0.5904660000000002 1.0000\n F F2 1.0 0.824118 0.09087099999999995 0.302888 1.0000\n F F3 1.0 0.681799 0.09961799999999996 0.799644 1.0000\n F F4 1.0 0.287871 0.557873 0.8264830000000001 1.0000\n F F5 1.0 0.311618 0.910741 0.204922 1.0000\n F F6 1.0 0.212275 0.578906 0.332905 1.0000\n F F7 1.0 0.198455 0.226093 0.010645000000000002 1.0000\n F F8 1.0 0.17362500000000003 0.8952979999999997 0.66854 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMn6O4F8Ge\n_chemical_formula_sum \"Li1 Mn6 O4 F8 Ge1\"\n_cell_length_a 4.96618462\n_cell_length_b 7.95394579\n_cell_length_c 5.84797195\n_cell_angle_alpha 92.73156028999999\n_cell_angle_beta 91.94688431999998\n_cell_angle_gamma 88.24166634000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.024747999999999996 0.809191 0.350478 1.0000\n Mn Mn1 1.0 0.503029 0.007273000000000003 0.49849300000000013 1.0000\n Mn Mn2 1.0 0.569262 0.649095 0.20240200000000003 1.0000\n Mn Mn3 1.0 0.48997499999999994 0.335023 0.8107150000000001 1.0000\n Mn Mn4 1.0 0.903567 0.652357 0.73932 1.0000\n Mn Mn5 1.0 0.022012000000000007 0.333237 0.310173 1.0000\n Mn Mn6 1.0 0.0029200000000000077 0.9946009999999997 0.9777850000000002 1.0000\n O O1 1.0 0.821104 0.772089 0.038878 1.0000\n O O2 1.0 0.678677 0.7810009999999996 0.490936 1.0000\n O O3 1.0 0.6956150000000001 0.4300899999999998 0.07478 1.0000\n O O4 1.0 0.323369 0.22803199999999993 0.529964 1.0000\n F F1 1.0 0.789846 0.42360899999999985 0.5904660000000002 1.0000\n F F2 1.0 0.824118 0.09087099999999995 0.302888 1.0000\n F F3 1.0 0.681799 0.09961799999999996 0.799644 1.0000\n F F4 1.0 0.287871 0.557873 0.8264830000000001 1.0000\n F F5 1.0 0.311618 0.910741 0.204922 1.0000\n F F6 1.0 0.212275 0.578906 0.332905 1.0000\n F F7 1.0 0.198455 0.226093 0.010645000000000002 1.0000\n F F8 1.0 0.17362500000000003 0.8952979999999997 0.66854 1.0000\n Ge Ge1 1.0 0.114860344 0.4531234720000001 0.32126621600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfdfe9df-01cc-41e8-a5e8-77d1f1f6f1e0", "mp_id": "mp-675818", "action_prompt": "Insert a Pb atom in the line between atoms at indices 14 and 4, and the inserted atom must be 1.47 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li11TiAs5\n_chemical_formula_sum \"Li11 Ti1 As5\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li11TiAs5Pb\n_chemical_formula_sum \"Li11 Ti1 As5 Pb1\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n Pb Pb1 1.0 0.13781264799999998 0.13781264800000004 0.371665592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d84608c-3962-41a8-b6e5-9011bcdb8367", "mp_id": "mp-678", "action_prompt": "Insert a As atom in the line between atoms at indices 61 and 34, and the inserted atom must be 6.59 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg54Ag17\n_chemical_formula_sum \"Mg54 Ag17\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg54Ag17As\n_chemical_formula_sum \"Mg54 Ag17 As1\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n As As1 1.0 0.28597209874 0.05399031928000002 0.86489093108 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ffd98ca-9297-41b7-98d1-04ba5e8e635f", "mp_id": "mp-1218836", "action_prompt": "Insert a Tm atom in the line between atoms at indices 14 and 6, and the inserted atom must be 10.17 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Eu2TlNi2O9\n_chemical_formula_sum \"Sr2 Eu2 Tl1 Ni2 O9\"\n_cell_length_a 15.24082335\n_cell_length_b 15.235985369999998\n_cell_length_c 3.81686703\n_cell_angle_alpha 82.87753408\n_cell_angle_beta 82.73342978000001\n_cell_angle_gamma 14.38903613999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5918000000000001 0.577579 0.42242100000000016 1.0000\n Sr Sr2 1.0 0.4224209999999998 0.4082000000000002 0.5918 1.0000\n Eu Eu1 1.0 0.704732 0.703521 0.2964790000000001 1.0000\n Eu Eu2 1.0 0.29647899999999994 0.295268 0.704732 1.0000\n Tl Tl1 1.0 0.044392000000000036 0.955608 0.044392 1.0000\n Ni Ni1 1.0 0.14983899999999997 0.14586 0.8541400000000001 1.0000\n Ni Ni2 1.0 0.85414 0.850161 0.149839 1.0000\n O O1 1.0 0.219133 0.218288 0.781712 1.0000\n O O2 1.0 0.7817119999999995 0.7808670000000003 0.21913300000000005 1.0000\n O O3 1.0 0.4788839999999998 0.521116 0.478884 1.0000\n O O4 1.0 0.651103 0.647456 0.852215 1.0000\n O O5 1.0 0.15077499999999996 0.147785 0.352544 1.0000\n O O6 1.0 0.352544 0.348897 0.150775 1.0000\n O O7 1.0 0.8522149999999998 0.849225 0.651103 1.0000\n O O8 1.0 0.071548 0.069717 0.930283 1.0000\n O O9 1.0 0.9302829999999997 0.928452 0.07154800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Eu2TlNi2O9Tm\n_chemical_formula_sum \"Sr2 Eu2 Tl1 Ni2 O9 Tm1\"\n_cell_length_a 15.24082335\n_cell_length_b 15.235985369999998\n_cell_length_c 3.81686703\n_cell_angle_alpha 82.87753408\n_cell_angle_beta 82.73342978000001\n_cell_angle_gamma 14.38903613999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5918000000000001 0.577579 0.42242100000000016 1.0000\n Sr Sr2 1.0 0.4224209999999998 0.4082000000000002 0.5918 1.0000\n Eu Eu1 1.0 0.704732 0.703521 0.2964790000000001 1.0000\n Eu Eu2 1.0 0.29647899999999994 0.295268 0.704732 1.0000\n Tl Tl1 1.0 0.044392000000000036 0.955608 0.044392 1.0000\n Ni Ni1 1.0 0.14983899999999997 0.14586 0.8541400000000001 1.0000\n Ni Ni2 1.0 0.85414 0.850161 0.149839 1.0000\n O O1 1.0 0.219133 0.218288 0.781712 1.0000\n O O2 1.0 0.7817119999999995 0.7808670000000003 0.21913300000000005 1.0000\n O O3 1.0 0.4788839999999998 0.521116 0.478884 1.0000\n O O4 1.0 0.651103 0.647456 0.852215 1.0000\n O O5 1.0 0.15077499999999996 0.147785 0.352544 1.0000\n O O6 1.0 0.352544 0.348897 0.150775 1.0000\n O O7 1.0 0.8522149999999998 0.849225 0.651103 1.0000\n O O8 1.0 0.071548 0.069717 0.930283 1.0000\n O O9 1.0 0.9302829999999997 0.928452 0.07154800000000004 1.0000\n Tm Tm1 1.0 0.41119292799999985 0.408429696 0.5915703040000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3d0b884-47a7-46b6-af12-a69149192f71", "mp_id": "mp-21827", "action_prompt": "Insert a At atom in the line between atoms at indices 40 and 2, and the inserted atom must be 2.88 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural In18Cu8Se32\n_chemical_formula_sum \"In18 Cu8 Se32\"\n_cell_length_a 11.850994\n_cell_length_b 11.850994\n_cell_length_c 11.850994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23950700000000005 0.49999999999999994 0.49999999999999994 1.0000\n In In2 1.0 0.23080600000000004 0.0 0.49999999999999994 1.0000\n In In3 1.0 0.769194 0.49999999999999994 0.0 1.0000\n In In4 1.0 0.49999999999999994 0.0 0.769194 1.0000\n In In5 1.0 0.0 0.769194 0.49999999999999994 1.0000\n In In6 1.0 0.49999999999999994 0.0 0.23080600000000004 1.0000\n In In7 1.0 0.0 0.23080600000000004 0.49999999999999994 1.0000\n In In8 1.0 0.49999999999999994 0.23080600000000004 0.0 1.0000\n In In9 1.0 0.49999999999999994 0.769194 0.0 1.0000\n In In10 1.0 0.0 0.49999999999999994 0.769194 1.0000\n In In11 1.0 0.0 0.49999999999999994 0.23080600000000004 1.0000\n In In12 1.0 0.769194 0.0 0.49999999999999994 1.0000\n In In13 1.0 0.23080600000000004 0.49999999999999994 0.0 1.0000\n In In14 1.0 0.49999999999999994 0.23950700000000005 0.49999999999999994 1.0000\n In In15 1.0 0.49999999999999994 0.760493 0.49999999999999994 1.0000\n In In16 1.0 0.49999999999999994 0.49999999999999994 0.760493 1.0000\n In In17 1.0 0.49999999999999994 0.49999999999999994 0.23950700000000005 1.0000\n In In18 1.0 0.760493 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.22948600000000005 0.22948600000000005 0.22948600000000005 1.0000\n Cu Cu2 1.0 0.770514 0.22948600000000005 0.770514 1.0000\n Cu Cu3 1.0 0.770514 0.770514 0.22948600000000005 1.0000\n Cu Cu4 1.0 0.22948600000000005 0.770514 0.770514 1.0000\n Cu Cu5 1.0 0.7574930000000001 0.7574930000000001 0.7574930000000001 1.0000\n Cu Cu6 1.0 0.24250700000000006 0.7574930000000001 0.24250700000000006 1.0000\n Cu Cu7 1.0 0.24250700000000006 0.24250700000000006 0.7574930000000001 1.0000\n Cu Cu8 1.0 0.7574930000000001 0.24250700000000006 0.24250700000000006 1.0000\n Se Se1 1.0 0.8815030000000001 0.649168 0.8815030000000001 1.0000\n Se Se2 1.0 0.8815030000000001 0.8815030000000001 0.649168 1.0000\n Se Se3 1.0 0.118497 0.350832 0.8815030000000001 1.0000\n Se Se4 1.0 0.350832 0.118497 0.8815030000000001 1.0000\n Se Se5 1.0 0.118497 0.649168 0.118497 1.0000\n Se Se6 1.0 0.649168 0.118497 0.118497 1.0000\n Se Se7 1.0 0.8815030000000001 0.118497 0.350832 1.0000\n Se Se8 1.0 0.118497 0.8815030000000001 0.350832 1.0000\n Se Se9 1.0 0.649168 0.8815030000000001 0.8815030000000001 1.0000\n Se Se10 1.0 0.350832 0.8815030000000001 0.118497 1.0000\n Se Se11 1.0 0.8815030000000001 0.350832 0.118497 1.0000\n Se Se12 1.0 0.12014000000000001 0.8798600000000001 0.8798600000000001 1.0000\n Se Se13 1.0 0.118497 0.118497 0.649168 1.0000\n Se Se14 1.0 0.638639 0.638639 0.13095500000000002 1.0000\n Se Se15 1.0 0.3613610000000001 0.8690450000000001 0.638639 1.0000\n Se Se16 1.0 0.8690450000000001 0.3613610000000001 0.638639 1.0000\n Se Se17 1.0 0.3613610000000001 0.13095500000000002 0.3613610000000001 1.0000\n Se Se18 1.0 0.13095500000000002 0.3613610000000001 0.3613610000000001 1.0000\n Se Se19 1.0 0.12014000000000001 0.12014000000000001 0.12014000000000001 1.0000\n Se Se20 1.0 0.8798600000000001 0.12014000000000001 0.8798600000000001 1.0000\n Se Se21 1.0 0.8798600000000001 0.8798600000000001 0.12014000000000001 1.0000\n Se Se22 1.0 0.635217 0.36478300000000013 0.36478300000000013 1.0000\n Se Se23 1.0 0.635217 0.635217 0.635217 1.0000\n Se Se24 1.0 0.36478300000000013 0.635217 0.36478300000000013 1.0000\n Se Se25 1.0 0.36478300000000013 0.36478300000000013 0.635217 1.0000\n Se Se26 1.0 0.3613610000000001 0.638639 0.8690450000000001 1.0000\n Se Se27 1.0 0.3613610000000001 0.3613610000000001 0.13095500000000002 1.0000\n Se Se28 1.0 0.638639 0.13095500000000002 0.638639 1.0000\n Se Se29 1.0 0.638639 0.8690450000000001 0.3613610000000001 1.0000\n Se Se30 1.0 0.8690450000000001 0.638639 0.3613610000000001 1.0000\n Se Se31 1.0 0.13095500000000002 0.638639 0.638639 1.0000\n Se Se32 1.0 0.638639 0.3613610000000001 0.8690450000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural In18Cu8Se32At\n_chemical_formula_sum \"In18 Cu8 Se32 At1\"\n_cell_length_a 11.850994\n_cell_length_b 11.850994\n_cell_length_c 11.850994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23950700000000005 0.49999999999999994 0.49999999999999994 1.0000\n In In2 1.0 0.23080600000000004 0.0 0.49999999999999994 1.0000\n In In3 1.0 0.769194 0.49999999999999994 0.0 1.0000\n In In4 1.0 0.49999999999999994 0.0 0.769194 1.0000\n In In5 1.0 0.0 0.769194 0.49999999999999994 1.0000\n In In6 1.0 0.49999999999999994 0.0 0.23080600000000004 1.0000\n In In7 1.0 0.0 0.23080600000000004 0.49999999999999994 1.0000\n In In8 1.0 0.49999999999999994 0.23080600000000004 0.0 1.0000\n In In9 1.0 0.49999999999999994 0.769194 0.0 1.0000\n In In10 1.0 0.0 0.49999999999999994 0.769194 1.0000\n In In11 1.0 0.0 0.49999999999999994 0.23080600000000004 1.0000\n In In12 1.0 0.769194 0.0 0.49999999999999994 1.0000\n In In13 1.0 0.23080600000000004 0.49999999999999994 0.0 1.0000\n In In14 1.0 0.49999999999999994 0.23950700000000005 0.49999999999999994 1.0000\n In In15 1.0 0.49999999999999994 0.760493 0.49999999999999994 1.0000\n In In16 1.0 0.49999999999999994 0.49999999999999994 0.760493 1.0000\n In In17 1.0 0.49999999999999994 0.49999999999999994 0.23950700000000005 1.0000\n In In18 1.0 0.760493 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.22948600000000005 0.22948600000000005 0.22948600000000005 1.0000\n Cu Cu2 1.0 0.770514 0.22948600000000005 0.770514 1.0000\n Cu Cu3 1.0 0.770514 0.770514 0.22948600000000005 1.0000\n Cu Cu4 1.0 0.22948600000000005 0.770514 0.770514 1.0000\n Cu Cu5 1.0 0.7574930000000001 0.7574930000000001 0.7574930000000001 1.0000\n Cu Cu6 1.0 0.24250700000000006 0.7574930000000001 0.24250700000000006 1.0000\n Cu Cu7 1.0 0.24250700000000006 0.24250700000000006 0.7574930000000001 1.0000\n Cu Cu8 1.0 0.7574930000000001 0.24250700000000006 0.24250700000000006 1.0000\n Se Se1 1.0 0.8815030000000001 0.649168 0.8815030000000001 1.0000\n Se Se2 1.0 0.8815030000000001 0.8815030000000001 0.649168 1.0000\n Se Se3 1.0 0.118497 0.350832 0.8815030000000001 1.0000\n Se Se4 1.0 0.350832 0.118497 0.8815030000000001 1.0000\n Se Se5 1.0 0.118497 0.649168 0.118497 1.0000\n Se Se6 1.0 0.649168 0.118497 0.118497 1.0000\n Se Se7 1.0 0.8815030000000001 0.118497 0.350832 1.0000\n Se Se8 1.0 0.118497 0.8815030000000001 0.350832 1.0000\n Se Se9 1.0 0.649168 0.8815030000000001 0.8815030000000001 1.0000\n Se Se10 1.0 0.350832 0.8815030000000001 0.118497 1.0000\n Se Se11 1.0 0.8815030000000001 0.350832 0.118497 1.0000\n Se Se12 1.0 0.12014000000000001 0.8798600000000001 0.8798600000000001 1.0000\n Se Se13 1.0 0.118497 0.118497 0.649168 1.0000\n Se Se14 1.0 0.638639 0.638639 0.13095500000000002 1.0000\n Se Se15 1.0 0.3613610000000001 0.8690450000000001 0.638639 1.0000\n Se Se16 1.0 0.8690450000000001 0.3613610000000001 0.638639 1.0000\n Se Se17 1.0 0.3613610000000001 0.13095500000000002 0.3613610000000001 1.0000\n Se Se18 1.0 0.13095500000000002 0.3613610000000001 0.3613610000000001 1.0000\n Se Se19 1.0 0.12014000000000001 0.12014000000000001 0.12014000000000001 1.0000\n Se Se20 1.0 0.8798600000000001 0.12014000000000001 0.8798600000000001 1.0000\n Se Se21 1.0 0.8798600000000001 0.8798600000000001 0.12014000000000001 1.0000\n Se Se22 1.0 0.635217 0.36478300000000013 0.36478300000000013 1.0000\n Se Se23 1.0 0.635217 0.635217 0.635217 1.0000\n Se Se24 1.0 0.36478300000000013 0.635217 0.36478300000000013 1.0000\n Se Se25 1.0 0.36478300000000013 0.36478300000000013 0.635217 1.0000\n Se Se26 1.0 0.3613610000000001 0.638639 0.8690450000000001 1.0000\n Se Se27 1.0 0.3613610000000001 0.3613610000000001 0.13095500000000002 1.0000\n Se Se28 1.0 0.638639 0.13095500000000002 0.638639 1.0000\n Se Se29 1.0 0.638639 0.8690450000000001 0.3613610000000001 1.0000\n Se Se30 1.0 0.8690450000000001 0.638639 0.3613610000000001 1.0000\n Se Se31 1.0 0.13095500000000002 0.638639 0.638639 1.0000\n Se Se32 1.0 0.638639 0.3613610000000001 0.8690450000000001 1.0000\n At At1 1.0 0.4788169040000001 0.7627600400000001 0.45471096799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94dfd186-62c7-4513-a54b-30a644f1b8cd", "mp_id": "mp-20843", "action_prompt": "Insert a Cr atom in the line between atoms at indices 6 and 7, and the inserted atom must be 2.19 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4In2Pd4\n_chemical_formula_sum \"Sr4 In2 Pd4\"\n_cell_length_a 6.05803228\n_cell_length_b 6.04504045\n_cell_length_c 8.37278286\n_cell_angle_alpha 101.75932553\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.07111383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.21180989 0.70323553 0.35265646 1.0000\n Sr Sr2 1.0 0.50857437 0.29676447 0.14734354 1.0000\n Sr Sr3 1.0 0.7881901099999999 0.29676446999999984 0.6473435399999997 1.0000\n Sr Sr4 1.0 0.49142563 0.70323553 0.85265646 1.0000\n In In1 1.0 0.867023 0.0 0.25 1.0000\n In In2 1.0 0.132977 0.9999999999999999 0.7499999999999997 1.0000\n Pd Pd1 1.0 0.99726554 0.26740286 0.00302578 1.0000\n Pd Pd2 1.0 0.72986268 0.73259714 0.49697422 1.0000\n Pd Pd3 1.0 0.002734459999999947 0.7325971399999999 0.9969742199999999 1.0000\n Pd Pd4 1.0 0.27013732 0.26740286 0.50302578 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4In2Pd4Cr\n_chemical_formula_sum \"Sr4 In2 Pd4 Cr1\"\n_cell_length_a 6.05803228\n_cell_length_b 6.04504045\n_cell_length_c 8.37278286\n_cell_angle_alpha 101.75932553\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.07111383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.21180989 0.70323553 0.35265646 1.0000\n Sr Sr2 1.0 0.50857437 0.29676447 0.14734354 1.0000\n Sr Sr3 1.0 0.7881901099999999 0.29676446999999984 0.6473435399999997 1.0000\n Sr Sr4 1.0 0.49142563 0.70323553 0.85265646 1.0000\n In In1 1.0 0.867023 0.0 0.25 1.0000\n In In2 1.0 0.132977 0.9999999999999999 0.7499999999999997 1.0000\n Pd Pd1 1.0 0.99726554 0.26740286 0.00302578 1.0000\n Pd Pd2 1.0 0.72986268 0.73259714 0.49697422 1.0000\n Pd Pd3 1.0 0.002734459999999947 0.7325971399999999 0.9969742199999999 1.0000\n Pd Pd4 1.0 0.27013732 0.26740286 0.50302578 1.0000\n Cr Cr1 1.0 0.8854911445199999 0.46185406904 0.20949622792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae93f9b4-cd89-4c69-b31a-0470b386517a", "mp_id": "mp-1191856", "action_prompt": "Insert a Pr atom in the line between atoms at indices 18 and 10, and the inserted atom must be 2.82 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4As4Cl4O10\n_chemical_formula_sum \"In4 As4 Cl4 O10\"\n_cell_length_a 6.843761\n_cell_length_b 7.6331631\n_cell_length_c 9.17066783\n_cell_angle_alpha 108.41518677\n_cell_angle_beta 104.79502943000001\n_cell_angle_gamma 102.17767142999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.401085 0.694746 0.52378 1.0000\n In In2 1.0 0.598915 0.305254 0.47622 1.0000\n In In3 1.0 0.852488 0.775908 0.338477 1.0000\n In In4 1.0 0.14751200000000003 0.22409200000000004 0.661523 1.0000\n As As1 1.0 0.8896480000000001 0.845474 0.751993 1.0000\n As As2 1.0 0.11035200000000006 0.15452600000000005 0.248007 1.0000\n As As3 1.0 0.7021050000000001 0.228907 0.797449 1.0000\n As As4 1.0 0.297895 0.7710930000000001 0.202551 1.0000\n Cl Cl1 1.0 0.23611400000000002 0.610277 0.718017 1.0000\n Cl Cl2 1.0 0.763886 0.389723 0.281983 1.0000\n Cl Cl3 1.0 0.753832 0.7113560000000001 0.044836 1.0000\n Cl Cl4 1.0 0.24616799999999994 0.28864399999999996 0.955164 1.0000\n O O1 1.0 0.837685 0.26890200000000003 0.657306 1.0000\n O O2 1.0 0.16231499999999996 0.7310979999999999 0.342694 1.0000\n O O3 1.0 0.541576 0.7875680000000002 0.350029 1.0000\n O O4 1.0 0.45842400000000005 0.21243200000000015 0.649971 1.0000\n O O5 1.0 0.6608210000000002 0.9589140000000005 0.731549 1.0000\n O O6 1.0 0.33917900000000006 0.041086 0.268451 1.0000\n O O7 1.0 0.6863540000000002 0.620771 0.6146329999999997 1.0000\n O O8 1.0 0.31364600000000004 0.37922900000000015 0.385367 1.0000\n O O9 1.0 0.9916810000000001 0.9063880000000002 0.6045029999999997 1.0000\n O O10 1.0 0.008319000000000024 0.09361200000000004 0.395497 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4As4Cl4O10Pr\n_chemical_formula_sum \"In4 As4 Cl4 O10 Pr1\"\n_cell_length_a 6.843761\n_cell_length_b 7.6331631\n_cell_length_c 9.17066783\n_cell_angle_alpha 108.41518677\n_cell_angle_beta 104.79502943000001\n_cell_angle_gamma 102.17767142999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.401085 0.694746 0.52378 1.0000\n In In2 1.0 0.598915 0.305254 0.47622 1.0000\n In In3 1.0 0.852488 0.775908 0.338477 1.0000\n In In4 1.0 0.14751200000000003 0.22409200000000004 0.661523 1.0000\n As As1 1.0 0.8896480000000001 0.845474 0.751993 1.0000\n As As2 1.0 0.11035200000000006 0.15452600000000005 0.248007 1.0000\n As As3 1.0 0.7021050000000001 0.228907 0.797449 1.0000\n As As4 1.0 0.297895 0.7710930000000001 0.202551 1.0000\n Cl Cl1 1.0 0.23611400000000002 0.610277 0.718017 1.0000\n Cl Cl2 1.0 0.763886 0.389723 0.281983 1.0000\n Cl Cl3 1.0 0.753832 0.7113560000000001 0.044836 1.0000\n Cl Cl4 1.0 0.24616799999999994 0.28864399999999996 0.955164 1.0000\n O O1 1.0 0.837685 0.26890200000000003 0.657306 1.0000\n O O2 1.0 0.16231499999999996 0.7310979999999999 0.342694 1.0000\n O O3 1.0 0.541576 0.7875680000000002 0.350029 1.0000\n O O4 1.0 0.45842400000000005 0.21243200000000015 0.649971 1.0000\n O O5 1.0 0.6608210000000002 0.9589140000000005 0.731549 1.0000\n O O6 1.0 0.33917900000000006 0.041086 0.268451 1.0000\n O O7 1.0 0.6863540000000002 0.620771 0.6146329999999997 1.0000\n O O8 1.0 0.31364600000000004 0.37922900000000015 0.385367 1.0000\n O O9 1.0 0.9916810000000001 0.9063880000000002 0.6045029999999997 1.0000\n O O10 1.0 0.008319000000000024 0.09361200000000004 0.395497 1.0000\n Pr Pr1 1.0 0.7202954340000001 0.666335255 0.32802510899999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4bc1347c-caf3-4dae-8460-8f6c8cefa080", "mp_id": "mp-569776", "action_prompt": "Insert a Ba atom in the line between atoms at indices 8 and 13, and the inserted atom must be 1.42 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Ni12\n_chemical_formula_sum \"Ta4 Ni12\"\n_cell_length_a 4.50048397\n_cell_length_b 5.0775531\n_cell_length_c 8.564185050000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.87707586\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.38750281 0.75 0.62180369 1.0000\n Ta Ta2 1.0 0.61249719 0.25 0.37819631 1.0000\n Ta Ta3 1.0 0.21046106000000006 0.75 0.1275397 1.0000\n Ta Ta4 1.0 0.7895389399999999 0.25 0.8724603 1.0000\n Ni Ni1 1.0 0.29418221 0.9987236399999999 0.87680968 1.0000\n Ni Ni2 1.0 0.8858602100000001 0.9973982399999999 0.62666734 1.0000\n Ni Ni3 1.0 0.7978761700000001 0.75 0.87337735 1.0000\n Ni Ni4 1.0 0.11413979 0.49739824 0.37333266 1.0000\n Ni Ni5 1.0 0.6341906900000001 0.75 0.37621318 1.0000\n Ni Ni6 1.0 0.29418221 0.50127636 0.87680968 1.0000\n Ni Ni7 1.0 0.36580931000000005 0.25 0.62378682 1.0000\n Ni Ni8 1.0 0.70581779 0.00127636 0.12319032 1.0000\n Ni Ni9 1.0 0.70581779 0.49872364 0.12319032 1.0000\n Ni Ni10 1.0 0.11413979 0.0026017599999999994 0.37333266 1.0000\n Ni Ni11 1.0 0.20212383000000012 0.25 0.12662265 1.0000\n Ni Ni12 1.0 0.8858602100000001 0.50260176 0.62666734 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Ni12Ba\n_chemical_formula_sum \"Ta4 Ni12 Ba1\"\n_cell_length_a 4.50048397\n_cell_length_b 5.0775531\n_cell_length_c 8.564185050000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.87707586\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.38750281 0.75 0.62180369 1.0000\n Ta Ta2 1.0 0.61249719 0.25 0.37819631 1.0000\n Ta Ta3 1.0 0.21046106000000006 0.75 0.1275397 1.0000\n Ta Ta4 1.0 0.7895389399999999 0.25 0.8724603 1.0000\n Ni Ni1 1.0 0.29418221 0.9987236399999999 0.87680968 1.0000\n Ni Ni2 1.0 0.8858602100000001 0.9973982399999999 0.62666734 1.0000\n Ni Ni3 1.0 0.7978761700000001 0.75 0.87337735 1.0000\n Ni Ni4 1.0 0.11413979 0.49739824 0.37333266 1.0000\n Ni Ni5 1.0 0.6341906900000001 0.75 0.37621318 1.0000\n Ni Ni6 1.0 0.29418221 0.50127636 0.87680968 1.0000\n Ni Ni7 1.0 0.36580931000000005 0.25 0.62378682 1.0000\n Ni Ni8 1.0 0.70581779 0.00127636 0.12319032 1.0000\n Ni Ni9 1.0 0.70581779 0.49872364 0.12319032 1.0000\n Ni Ni10 1.0 0.11413979 0.0026017599999999994 0.37333266 1.0000\n Ni Ni11 1.0 0.20212383000000012 0.25 0.12662265 1.0000\n Ni Ni12 1.0 0.8858602100000001 0.50260176 0.62666734 1.0000\n Ba Ba1 1.0 0.4688145038 0.51232735968 0.37529717464 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d09fc30c-fbe5-4f34-b06a-a73261182c74", "mp_id": "mp-1204170", "action_prompt": "Insert a Si atom in the line between atoms at indices 29 and 11, and the inserted atom must be 3.54 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10C8O36\n_chemical_formula_sum \"Mg10 C8 O36\"\n_cell_length_a 10.22997894\n_cell_length_b 10.22997894\n_cell_length_c 9.092686\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.37519941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8581759999999998 0.509001 0.43731800000000004 1.0000\n Mg Mg2 1.0 0.509001 0.8581760000000004 0.562682 1.0000\n Mg Mg3 1.0 0.00900099999999999 0.358176 0.9373180000000001 1.0000\n Mg Mg4 1.0 0.358176 0.009001000000000004 0.062682 1.0000\n Mg Mg5 1.0 0.14182400000000006 0.4909990000000002 0.562682 1.0000\n Mg Mg6 1.0 0.490999 0.141824 0.43731800000000004 1.0000\n Mg Mg7 1.0 0.9909989999999997 0.6418240000000003 0.062682 1.0000\n Mg Mg8 1.0 0.6418240000000001 0.9909990000000001 0.9373180000000001 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.7933459999999999 0.706654 0.25 1.0000\n C C2 1.0 0.706654 0.793346 0.75 1.0000\n C C3 1.0 0.20665399999999998 0.293346 0.75 1.0000\n C C4 1.0 0.293346 0.206654 0.25 1.0000\n C C5 1.0 0.736723 0.263277 0.168935 1.0000\n C C6 1.0 0.2632769999999998 0.736723 0.831065 1.0000\n C C7 1.0 0.7632769999999999 0.236723 0.668935 1.0000\n C C8 1.0 0.2367230000000001 0.763277 0.331065 1.0000\n O O1 1.0 0.891542 0.10845800000000004 0.9998430000000001 1.0000\n O O2 1.0 0.10845800000000003 0.891542 0.000157 1.0000\n O O3 1.0 0.6084579999999999 0.39154200000000017 0.499843 1.0000\n O O4 1.0 0.39154199999999995 0.608458 0.500157 1.0000\n O O5 1.0 0.05892599999999993 0.299532 0.398505 1.0000\n O O6 1.0 0.299532 0.058926000000000006 0.601495 1.0000\n O O7 1.0 0.7995319999999999 0.558926 0.898505 1.0000\n O O8 1.0 0.558926 0.7995320000000004 0.10149500000000002 1.0000\n O O9 1.0 0.941074 0.7004680000000003 0.601495 1.0000\n O O10 1.0 0.7004679999999998 0.941074 0.398505 1.0000\n O O11 1.0 0.2004680000000001 0.4410740000000002 0.10149500000000002 1.0000\n O O12 1.0 0.44107399999999997 0.2004680000000001 0.898505 1.0000\n O O13 1.0 0.6871710000000001 0.670491 0.35014600000000007 1.0000\n O O14 1.0 0.670491 0.6871710000000003 0.649854 1.0000\n O O15 1.0 0.17049100000000006 0.1871710000000001 0.850146 1.0000\n O O16 1.0 0.187171 0.170491 0.149854 1.0000\n O O17 1.0 0.3128290000000001 0.32950900000000016 0.649854 1.0000\n O O18 1.0 0.32950900000000005 0.3128290000000001 0.35014600000000007 1.0000\n O O19 1.0 0.829509 0.8128290000000004 0.149854 1.0000\n O O20 1.0 0.8128289999999999 0.829509 0.850146 1.0000\n O O21 1.0 0.863057 0.6369430000000004 0.25 1.0000\n O O22 1.0 0.636943 0.8630570000000003 0.75 1.0000\n O O23 1.0 0.13694300000000006 0.3630570000000001 0.75 1.0000\n O O24 1.0 0.36305699999999996 0.1369430000000001 0.25 1.0000\n O O25 1.0 0.7158780000000001 0.2841220000000001 0.303572 1.0000\n O O26 1.0 0.28412200000000004 0.715878 0.696428 1.0000\n O O27 1.0 0.784122 0.21587800000000007 0.8035720000000001 1.0000\n O O28 1.0 0.215878 0.784122 0.196428 1.0000\n O O29 1.0 0.11382800000000026 0.6197230000000004 0.399712 1.0000\n O O30 1.0 0.6197229999999999 0.113828 0.600288 1.0000\n O O31 1.0 0.119723 0.613828 0.899712 1.0000\n O O32 1.0 0.613828 0.119723 0.100288 1.0000\n O O33 1.0 0.886172 0.38027700000000014 0.600288 1.0000\n O O34 1.0 0.380277 0.886172 0.399712 1.0000\n O O35 1.0 0.880277 0.3861720000000002 0.100288 1.0000\n O O36 1.0 0.3861720000000002 0.8802770000000003 0.899712 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10C8O36Si\n_chemical_formula_sum \"Mg10 C8 O36 Si1\"\n_cell_length_a 10.22997894\n_cell_length_b 10.22997894\n_cell_length_c 9.092686\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.37519941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8581759999999998 0.509001 0.43731800000000004 1.0000\n Mg Mg2 1.0 0.509001 0.8581760000000004 0.562682 1.0000\n Mg Mg3 1.0 0.00900099999999999 0.358176 0.9373180000000001 1.0000\n Mg Mg4 1.0 0.358176 0.009001000000000004 0.062682 1.0000\n Mg Mg5 1.0 0.14182400000000006 0.4909990000000002 0.562682 1.0000\n Mg Mg6 1.0 0.490999 0.141824 0.43731800000000004 1.0000\n Mg Mg7 1.0 0.9909989999999997 0.6418240000000003 0.062682 1.0000\n Mg Mg8 1.0 0.6418240000000001 0.9909990000000001 0.9373180000000001 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.7933459999999999 0.706654 0.25 1.0000\n C C2 1.0 0.706654 0.793346 0.75 1.0000\n C C3 1.0 0.20665399999999998 0.293346 0.75 1.0000\n C C4 1.0 0.293346 0.206654 0.25 1.0000\n C C5 1.0 0.736723 0.263277 0.168935 1.0000\n C C6 1.0 0.2632769999999998 0.736723 0.831065 1.0000\n C C7 1.0 0.7632769999999999 0.236723 0.668935 1.0000\n C C8 1.0 0.2367230000000001 0.763277 0.331065 1.0000\n O O1 1.0 0.891542 0.10845800000000004 0.9998430000000001 1.0000\n O O2 1.0 0.10845800000000003 0.891542 0.000157 1.0000\n O O3 1.0 0.6084579999999999 0.39154200000000017 0.499843 1.0000\n O O4 1.0 0.39154199999999995 0.608458 0.500157 1.0000\n O O5 1.0 0.05892599999999993 0.299532 0.398505 1.0000\n O O6 1.0 0.299532 0.058926000000000006 0.601495 1.0000\n O O7 1.0 0.7995319999999999 0.558926 0.898505 1.0000\n O O8 1.0 0.558926 0.7995320000000004 0.10149500000000002 1.0000\n O O9 1.0 0.941074 0.7004680000000003 0.601495 1.0000\n O O10 1.0 0.7004679999999998 0.941074 0.398505 1.0000\n O O11 1.0 0.2004680000000001 0.4410740000000002 0.10149500000000002 1.0000\n O O12 1.0 0.44107399999999997 0.2004680000000001 0.898505 1.0000\n O O13 1.0 0.6871710000000001 0.670491 0.35014600000000007 1.0000\n O O14 1.0 0.670491 0.6871710000000003 0.649854 1.0000\n O O15 1.0 0.17049100000000006 0.1871710000000001 0.850146 1.0000\n O O16 1.0 0.187171 0.170491 0.149854 1.0000\n O O17 1.0 0.3128290000000001 0.32950900000000016 0.649854 1.0000\n O O18 1.0 0.32950900000000005 0.3128290000000001 0.35014600000000007 1.0000\n O O19 1.0 0.829509 0.8128290000000004 0.149854 1.0000\n O O20 1.0 0.8128289999999999 0.829509 0.850146 1.0000\n O O21 1.0 0.863057 0.6369430000000004 0.25 1.0000\n O O22 1.0 0.636943 0.8630570000000003 0.75 1.0000\n O O23 1.0 0.13694300000000006 0.3630570000000001 0.75 1.0000\n O O24 1.0 0.36305699999999996 0.1369430000000001 0.25 1.0000\n O O25 1.0 0.7158780000000001 0.2841220000000001 0.303572 1.0000\n O O26 1.0 0.28412200000000004 0.715878 0.696428 1.0000\n O O27 1.0 0.784122 0.21587800000000007 0.8035720000000001 1.0000\n O O28 1.0 0.215878 0.784122 0.196428 1.0000\n O O29 1.0 0.11382800000000026 0.6197230000000004 0.399712 1.0000\n O O30 1.0 0.6197229999999999 0.113828 0.600288 1.0000\n O O31 1.0 0.119723 0.613828 0.899712 1.0000\n O O32 1.0 0.613828 0.119723 0.100288 1.0000\n O O33 1.0 0.886172 0.38027700000000014 0.600288 1.0000\n O O34 1.0 0.380277 0.886172 0.399712 1.0000\n O O35 1.0 0.880277 0.3861720000000002 0.100288 1.0000\n O O36 1.0 0.3861720000000002 0.8802770000000003 0.899712 1.0000\n Si Si1 1.0 0.63202602 0.6267472820000001 0.7917299050000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81718550-c11f-40de-910c-9fb9c7f310f1", "mp_id": "mp-1179595", "action_prompt": "Insert a Ts atom in the line between atoms at indices 15 and 18, and the inserted atom must be 3.49 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb6O28\n_chemical_formula_sum \"Sb6 O28\"\n_cell_length_a 14.943285\n_cell_length_b 5.856034\n_cell_length_c 5.863911219999999\n_cell_angle_alpha 71.72741294\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n Sb Sb3 1.0 0.5707269999999997 0.651558 0.613044 1.0000\n Sb Sb4 1.0 0.070727 0.34844199999999986 0.3869560000000001 1.0000\n Sb Sb5 1.0 0.42927299999999985 0.34844199999999986 0.3869560000000001 1.0000\n Sb Sb6 1.0 0.929273 0.651558 0.613044 1.0000\n O O1 1.0 0.7499999999999999 0.13187499999999994 0.9956320000000001 1.0000\n O O2 1.0 0.24999999999999992 0.868125 0.004368 1.0000\n O O3 1.0 0.7499999999999999 0.6590289999999998 0.826298 1.0000\n O O4 1.0 0.24999999999999992 0.340971 0.173702 1.0000\n O O5 1.0 0.512428 0.220344 0.208363 1.0000\n O O6 1.0 0.012428 0.7796559999999998 0.7916370000000001 1.0000\n O O7 1.0 0.487572 0.7796559999999998 0.7916370000000001 1.0000\n O O8 1.0 0.987572 0.220344 0.208363 1.0000\n O O9 1.0 0.347446 0.14714499999999994 0.604553 1.0000\n O O10 1.0 0.847446 0.8528549999999999 0.395447 1.0000\n O O11 1.0 0.652554 0.8528549999999999 0.395447 1.0000\n O O12 1.0 0.15255399999999994 0.14714499999999994 0.604553 1.0000\n O O13 1.0 0.32545999999999997 0.489195 0.124585 1.0000\n O O14 1.0 0.82546 0.510805 0.875415 1.0000\n O O15 1.0 0.6745399999999997 0.510805 0.875415 1.0000\n O O16 1.0 0.17454 0.489195 0.124585 1.0000\n O O17 1.0 0.521467 0.314584 0.675128 1.0000\n O O18 1.0 0.021467 0.685416 0.324872 1.0000\n O O19 1.0 0.478533 0.685416 0.324872 1.0000\n O O20 1.0 0.9785329999999999 0.314584 0.675128 1.0000\n O O21 1.0 0.3733659999999998 0.06967199999999993 0.9787080000000002 1.0000\n O O22 1.0 0.873366 0.930328 0.021292 1.0000\n O O23 1.0 0.6266339999999997 0.930328 0.021292 1.0000\n O O24 1.0 0.126634 0.06967199999999993 0.9787080000000002 1.0000\n O O25 1.0 0.7087929999999997 0.3610459999999999 0.409345 1.0000\n O O26 1.0 0.20879299999999992 0.638954 0.590655 1.0000\n O O27 1.0 0.2912069999999999 0.638954 0.590655 1.0000\n O O28 1.0 0.791207 0.3610459999999999 0.409345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb6O28Ts\n_chemical_formula_sum \"Sb6 O28 Ts1\"\n_cell_length_a 14.943285\n_cell_length_b 5.856034\n_cell_length_c 5.863911219999999\n_cell_angle_alpha 71.72741294\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n Sb Sb3 1.0 0.5707269999999997 0.651558 0.613044 1.0000\n Sb Sb4 1.0 0.070727 0.34844199999999986 0.3869560000000001 1.0000\n Sb Sb5 1.0 0.42927299999999985 0.34844199999999986 0.3869560000000001 1.0000\n Sb Sb6 1.0 0.929273 0.651558 0.613044 1.0000\n O O1 1.0 0.7499999999999999 0.13187499999999994 0.9956320000000001 1.0000\n O O2 1.0 0.24999999999999992 0.868125 0.004368 1.0000\n O O3 1.0 0.7499999999999999 0.6590289999999998 0.826298 1.0000\n O O4 1.0 0.24999999999999992 0.340971 0.173702 1.0000\n O O5 1.0 0.512428 0.220344 0.208363 1.0000\n O O6 1.0 0.012428 0.7796559999999998 0.7916370000000001 1.0000\n O O7 1.0 0.487572 0.7796559999999998 0.7916370000000001 1.0000\n O O8 1.0 0.987572 0.220344 0.208363 1.0000\n O O9 1.0 0.347446 0.14714499999999994 0.604553 1.0000\n O O10 1.0 0.847446 0.8528549999999999 0.395447 1.0000\n O O11 1.0 0.652554 0.8528549999999999 0.395447 1.0000\n O O12 1.0 0.15255399999999994 0.14714499999999994 0.604553 1.0000\n O O13 1.0 0.32545999999999997 0.489195 0.124585 1.0000\n O O14 1.0 0.82546 0.510805 0.875415 1.0000\n O O15 1.0 0.6745399999999997 0.510805 0.875415 1.0000\n O O16 1.0 0.17454 0.489195 0.124585 1.0000\n O O17 1.0 0.521467 0.314584 0.675128 1.0000\n O O18 1.0 0.021467 0.685416 0.324872 1.0000\n O O19 1.0 0.478533 0.685416 0.324872 1.0000\n O O20 1.0 0.9785329999999999 0.314584 0.675128 1.0000\n O O21 1.0 0.3733659999999998 0.06967199999999993 0.9787080000000002 1.0000\n O O22 1.0 0.873366 0.930328 0.021292 1.0000\n O O23 1.0 0.6266339999999997 0.930328 0.021292 1.0000\n O O24 1.0 0.126634 0.06967199999999993 0.9787080000000002 1.0000\n O O25 1.0 0.7087929999999997 0.3610459999999999 0.409345 1.0000\n O O26 1.0 0.20879299999999992 0.638954 0.590655 1.0000\n O O27 1.0 0.2912069999999999 0.638954 0.590655 1.0000\n O O28 1.0 0.791207 0.3610459999999999 0.409345 1.0000\n Ts Ts1 1.0 0.629777838 0.7012087799999999 0.28249754600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3358a996-a31b-41f6-bc76-7a421be2babb", "mp_id": "mp-1029491", "action_prompt": "Insert a Sm atom in the line between atoms at indices 7 and 2, and the inserted atom must be 2.55 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Co4N4\n_chemical_formula_sum \"Cs4 Co4 N4\"\n_cell_length_a 3.519496\n_cell_length_b 7.274685\n_cell_length_c 10.533203\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.045526999999999984 0.677541 1.0000\n Cs Cs2 1.0 0.25 0.454473 0.177541 1.0000\n Cs Cs3 1.0 0.75 0.954473 0.322459 1.0000\n Cs Cs4 1.0 0.75 0.545527 0.822459 1.0000\n Co Co1 1.0 0.25 0.601092 0.521451 1.0000\n Co Co2 1.0 0.25 0.898908 0.021451 1.0000\n Co Co3 1.0 0.75 0.398908 0.478549 1.0000\n Co Co4 1.0 0.75 0.101092 0.978549 1.0000\n N N1 1.0 0.25 0.150411 0.966997 1.0000\n N N2 1.0 0.25 0.349589 0.466997 1.0000\n N N3 1.0 0.75 0.849589 0.033003 1.0000\n N N4 1.0 0.75 0.6504109999999999 0.533003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Co4N4Sm\n_chemical_formula_sum \"Cs4 Co4 N4 Sm1\"\n_cell_length_a 3.519496\n_cell_length_b 7.274685\n_cell_length_c 10.533203\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.045526999999999984 0.677541 1.0000\n Cs Cs2 1.0 0.25 0.454473 0.177541 1.0000\n Cs Cs3 1.0 0.75 0.954473 0.322459 1.0000\n Cs Cs4 1.0 0.75 0.545527 0.822459 1.0000\n Co Co1 1.0 0.25 0.601092 0.521451 1.0000\n Co Co2 1.0 0.25 0.898908 0.021451 1.0000\n Co Co3 1.0 0.75 0.398908 0.478549 1.0000\n Co Co4 1.0 0.75 0.101092 0.978549 1.0000\n N N1 1.0 0.25 0.150411 0.966997 1.0000\n N N2 1.0 0.25 0.349589 0.466997 1.0000\n N N3 1.0 0.75 0.849589 0.033003 1.0000\n N N4 1.0 0.75 0.6504109999999999 0.533003 1.0000\n Sm Sm1 1.0 0.75 0.33577177500000005 0.7981242500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8341dcd-bbca-43e8-9277-a8edc7b8a4c5", "mp_id": "mp-583615", "action_prompt": "Insert a Pb atom in the line between atoms at indices 8 and 12, and the inserted atom must be 3.89 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12In8As12\n_chemical_formula_sum \"K12 In8 As12\"\n_cell_length_a 10.51184083\n_cell_length_b 10.51184083\n_cell_length_c 14.88376899\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 142.13376966\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6134893 0.9286249300000001 0.6755862700000004 1.0000\n K K2 1.0 0.57137507 0.8865107000000001 0.17558627 1.0000\n K K3 1.0 0.07137507000000001 0.3865107 0.3244137300000001 1.0000\n K K4 1.0 0.11348929999999999 0.42862493 0.82441373 1.0000\n K K5 1.0 0.6518474000000001 0.6518474 0.86212953 1.0000\n K K6 1.0 0.42862493 0.1134893 0.82441373 1.0000\n K K7 1.0 0.34815260000000003 0.34815260000000015 0.13787047 1.0000\n K K8 1.0 0.92862493 0.6134893000000001 0.6755862700000004 1.0000\n K K9 1.0 0.15184740000000002 0.1518474 0.63787047 1.0000\n K K10 1.0 0.8865106999999999 0.57137507 0.17558627 1.0000\n K K11 1.0 0.8481526 0.8481526000000003 0.36212953 1.0000\n K K12 1.0 0.3865107 0.07137507 0.3244137300000001 1.0000\n In In1 1.0 0.23897335000000017 0.7610266500000002 0.49999999999999994 1.0000\n In In2 1.0 0.26102665 0.73897335 0.0 1.0000\n In In3 1.0 0.73897335 0.26102665 0.0 1.0000\n In In4 1.0 0.9166456699999999 0.08335433 0.0 1.0000\n In In5 1.0 0.76102665 0.23897335 0.49999999999999994 1.0000\n In In6 1.0 0.08335433000000016 0.9166456700000002 0.0 1.0000\n In In7 1.0 0.41664566999999997 0.58335433 0.49999999999999994 1.0000\n In In8 1.0 0.5833543299999999 0.4166456700000001 0.49999999999999994 1.0000\n As As1 1.0 0.05123537999999999 0.40000121 0.09770738 1.0000\n As As2 1.0 0.6618605300000001 0.6618605300000001 0.6184241000000003 1.0000\n As As3 1.0 0.40000120999999994 0.05123538 0.09770738 1.0000\n As As4 1.0 0.59999879 0.94876462 0.90229262 1.0000\n As As5 1.0 0.9487646200000002 0.5999987900000001 0.90229262 1.0000\n As As6 1.0 0.44876462 0.09999879000000003 0.59770738 1.0000\n As As7 1.0 0.5512353800000002 0.9000012100000001 0.40229262 1.0000\n As As8 1.0 0.16186053 0.16186053 0.8815759 1.0000\n As As9 1.0 0.09999878999999999 0.44876462 0.59770738 1.0000\n As As10 1.0 0.83813947 0.83813947 0.11842410000000005 1.0000\n As As11 1.0 0.33813947 0.3381394700000001 0.3815759000000002 1.0000\n As As12 1.0 0.9000012099999999 0.55123538 0.40229262 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12In8As12Pb\n_chemical_formula_sum \"K12 In8 As12 Pb1\"\n_cell_length_a 10.51184083\n_cell_length_b 10.51184083\n_cell_length_c 14.88376899\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 142.13376966\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6134893 0.9286249300000001 0.6755862700000004 1.0000\n K K2 1.0 0.57137507 0.8865107000000001 0.17558627 1.0000\n K K3 1.0 0.07137507000000001 0.3865107 0.3244137300000001 1.0000\n K K4 1.0 0.11348929999999999 0.42862493 0.82441373 1.0000\n K K5 1.0 0.6518474000000001 0.6518474 0.86212953 1.0000\n K K6 1.0 0.42862493 0.1134893 0.82441373 1.0000\n K K7 1.0 0.34815260000000003 0.34815260000000015 0.13787047 1.0000\n K K8 1.0 0.92862493 0.6134893000000001 0.6755862700000004 1.0000\n K K9 1.0 0.15184740000000002 0.1518474 0.63787047 1.0000\n K K10 1.0 0.8865106999999999 0.57137507 0.17558627 1.0000\n K K11 1.0 0.8481526 0.8481526000000003 0.36212953 1.0000\n K K12 1.0 0.3865107 0.07137507 0.3244137300000001 1.0000\n In In1 1.0 0.23897335000000017 0.7610266500000002 0.49999999999999994 1.0000\n In In2 1.0 0.26102665 0.73897335 0.0 1.0000\n In In3 1.0 0.73897335 0.26102665 0.0 1.0000\n In In4 1.0 0.9166456699999999 0.08335433 0.0 1.0000\n In In5 1.0 0.76102665 0.23897335 0.49999999999999994 1.0000\n In In6 1.0 0.08335433000000016 0.9166456700000002 0.0 1.0000\n In In7 1.0 0.41664566999999997 0.58335433 0.49999999999999994 1.0000\n In In8 1.0 0.5833543299999999 0.4166456700000001 0.49999999999999994 1.0000\n As As1 1.0 0.05123537999999999 0.40000121 0.09770738 1.0000\n As As2 1.0 0.6618605300000001 0.6618605300000001 0.6184241000000003 1.0000\n As As3 1.0 0.40000120999999994 0.05123538 0.09770738 1.0000\n As As4 1.0 0.59999879 0.94876462 0.90229262 1.0000\n As As5 1.0 0.9487646200000002 0.5999987900000001 0.90229262 1.0000\n As As6 1.0 0.44876462 0.09999879000000003 0.59770738 1.0000\n As As7 1.0 0.5512353800000002 0.9000012100000001 0.40229262 1.0000\n As As8 1.0 0.16186053 0.16186053 0.8815759 1.0000\n As As9 1.0 0.09999878999999999 0.44876462 0.59770738 1.0000\n As As10 1.0 0.83813947 0.83813947 0.11842410000000005 1.0000\n As As11 1.0 0.33813947 0.3381394700000001 0.3815759000000002 1.0000\n As As12 1.0 0.9000012099999999 0.55123538 0.40229262 1.0000\n Pb Pb1 1.0 0.20769513395000017 0.5423312992500002 0.54949549873 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96a2cd0b-3501-40f4-adf7-6aee225b0b94", "mp_id": "mp-603241", "action_prompt": "Insert a Kr atom in the line between atoms at indices 1 and 3, and the inserted atom must be 4.30 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40Kr\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40 Kr1\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n Kr Kr1 1.0 0.49999879 0.3549968399999999 2.42e-06 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d87cbe71-fe3f-402f-b991-15e526b29067", "mp_id": "mp-560378", "action_prompt": "Insert a Np atom in the line between atoms at indices 32 and 17, and the inserted atom must be 0.83 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca12Ta16O48F8\n_chemical_formula_sum \"Ca12 Ta16 O48 F8\"\n_cell_length_a 10.538277\n_cell_length_b 10.538277\n_cell_length_c 10.538277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.387029 0.375 0.6370290000000001 1.0000\n Ca Ca2 1.0 0.6370290000000001 0.387029 0.375 1.0000\n Ca Ca3 1.0 0.612971 0.8750000000000001 0.8629710000000002 1.0000\n Ca Ca4 1.0 0.375 0.6370290000000001 0.387029 1.0000\n Ca Ca5 1.0 0.8750000000000001 0.8629710000000002 0.612971 1.0000\n Ca Ca6 1.0 0.125 0.36297100000000004 0.887029 1.0000\n Ca Ca7 1.0 0.8629710000000002 0.612971 0.8750000000000001 1.0000\n Ca Ca8 1.0 0.887029 0.125 0.36297100000000004 1.0000\n Ca Ca9 1.0 0.625 0.137029 0.11297100000000002 1.0000\n Ca Ca10 1.0 0.137029 0.11297100000000002 0.625 1.0000\n Ca Ca11 1.0 0.11297100000000002 0.625 0.137029 1.0000\n Ca Ca12 1.0 0.36297100000000004 0.887029 0.125 1.0000\n Ta Ta1 1.0 0.8763060000000001 0.373694 0.625 1.0000\n Ta Ta2 1.0 0.373694 0.625 0.8763060000000001 1.0000\n Ta Ta3 1.0 0.125 0.125 0.125 1.0000\n Ta Ta4 1.0 0.12369400000000001 0.873694 0.8750000000000001 1.0000\n Ta Ta5 1.0 0.873694 0.8750000000000001 0.12369400000000001 1.0000\n Ta Ta6 1.0 0.8750000000000001 0.12369400000000001 0.873694 1.0000\n Ta Ta7 1.0 0.125 0.623694 0.626306 1.0000\n Ta Ta8 1.0 0.375 0.8750000000000001 0.625 1.0000\n Ta Ta9 1.0 0.126306 0.375 0.376306 1.0000\n Ta Ta10 1.0 0.376306 0.126306 0.375 1.0000\n Ta Ta11 1.0 0.623694 0.626306 0.125 1.0000\n Ta Ta12 1.0 0.626306 0.125 0.623694 1.0000\n Ta Ta13 1.0 0.375 0.376306 0.126306 1.0000\n Ta Ta14 1.0 0.625 0.375 0.8750000000000001 1.0000\n Ta Ta15 1.0 0.625 0.8763060000000001 0.373694 1.0000\n Ta Ta16 1.0 0.8750000000000001 0.625 0.375 1.0000\n O O1 1.0 0.24212700000000004 0.259671 0.062614 1.0000\n O O2 1.0 0.7578720000000001 0.759671 0.437386 1.0000\n O O3 1.0 0.303851 0.50161 0.004299 1.0000\n O O4 1.0 0.990329 0.007873 0.18738600000000002 1.0000\n O O5 1.0 0.742128 0.240329 0.937386 1.0000\n O O6 1.0 0.495701 0.696149 0.0016100000000000003 1.0000\n O O7 1.0 0.49839 0.504299 0.196149 1.0000\n O O8 1.0 0.812614 0.490329 0.49212700000000004 1.0000\n O O9 1.0 0.509671 0.992128 0.687386 1.0000\n O O10 1.0 0.490329 0.49212700000000004 0.812614 1.0000\n O O11 1.0 0.257873 0.740329 0.562614 1.0000\n O O12 1.0 0.312614 0.009671 0.507872 1.0000\n O O13 1.0 0.696149 0.0016100000000000003 0.495701 1.0000\n O O14 1.0 0.992128 0.687386 0.509671 1.0000\n O O15 1.0 0.0016100000000000003 0.495701 0.696149 1.0000\n O O16 1.0 0.240329 0.937386 0.742128 1.0000\n O O17 1.0 0.803851 0.9983900000000001 0.995701 1.0000\n O O18 1.0 0.504299 0.196149 0.49839 1.0000\n O O19 1.0 0.24839000000000003 0.553851 0.754299 1.0000\n O O20 1.0 0.004299 0.303851 0.50161 1.0000\n O O21 1.0 0.196149 0.49839 0.504299 1.0000\n O O22 1.0 0.50161 0.004299 0.303851 1.0000\n O O23 1.0 0.245701 0.74839 0.9461490000000001 1.0000\n O O24 1.0 0.937386 0.742128 0.240329 1.0000\n O O25 1.0 0.437386 0.7578720000000001 0.759671 1.0000\n O O26 1.0 0.05385100000000001 0.745701 0.75161 1.0000\n O O27 1.0 0.75161 0.05385100000000001 0.745701 1.0000\n O O28 1.0 0.49212700000000004 0.812614 0.490329 1.0000\n O O29 1.0 0.759671 0.437386 0.7578720000000001 1.0000\n O O30 1.0 0.740329 0.562614 0.257873 1.0000\n O O31 1.0 0.995701 0.803851 0.9983900000000001 1.0000\n O O32 1.0 0.553851 0.754299 0.24839000000000003 1.0000\n O O33 1.0 0.687386 0.509671 0.992128 1.0000\n O O34 1.0 0.254299 0.25161 0.446149 1.0000\n O O35 1.0 0.18738600000000002 0.990329 0.007873 1.0000\n O O36 1.0 0.754299 0.24839000000000003 0.553851 1.0000\n O O37 1.0 0.009671 0.507872 0.312614 1.0000\n O O38 1.0 0.562614 0.257873 0.740329 1.0000\n O O39 1.0 0.507872 0.312614 0.009671 1.0000\n O O40 1.0 0.259671 0.062614 0.24212700000000004 1.0000\n O O41 1.0 0.25161 0.446149 0.254299 1.0000\n O O42 1.0 0.446149 0.254299 0.25161 1.0000\n O O43 1.0 0.745701 0.75161 0.05385100000000001 1.0000\n O O44 1.0 0.74839 0.9461490000000001 0.245701 1.0000\n O O45 1.0 0.9461490000000001 0.245701 0.74839 1.0000\n O O46 1.0 0.062614 0.24212700000000004 0.259671 1.0000\n O O47 1.0 0.007873 0.18738600000000002 0.990329 1.0000\n O O48 1.0 0.9983900000000001 0.995701 0.803851 1.0000\n F F1 1.0 0.9881040000000001 0.011896 0.511896 1.0000\n F F2 1.0 0.011896 0.511896 0.9881040000000001 1.0000\n F F3 1.0 0.23810400000000004 0.261896 0.738104 1.0000\n F F4 1.0 0.511896 0.9881040000000001 0.011896 1.0000\n F F5 1.0 0.738104 0.23810400000000004 0.261896 1.0000\n F F6 1.0 0.488104 0.488104 0.488104 1.0000\n F F7 1.0 0.261896 0.738104 0.23810400000000004 1.0000\n F F8 1.0 0.761896 0.761896 0.761896 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca12Ta16O48F8Np\n_chemical_formula_sum \"Ca12 Ta16 O48 F8 Np1\"\n_cell_length_a 10.538277\n_cell_length_b 10.538277\n_cell_length_c 10.538277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.387029 0.375 0.6370290000000001 1.0000\n Ca Ca2 1.0 0.6370290000000001 0.387029 0.375 1.0000\n Ca Ca3 1.0 0.612971 0.8750000000000001 0.8629710000000002 1.0000\n Ca Ca4 1.0 0.375 0.6370290000000001 0.387029 1.0000\n Ca Ca5 1.0 0.8750000000000001 0.8629710000000002 0.612971 1.0000\n Ca Ca6 1.0 0.125 0.36297100000000004 0.887029 1.0000\n Ca Ca7 1.0 0.8629710000000002 0.612971 0.8750000000000001 1.0000\n Ca Ca8 1.0 0.887029 0.125 0.36297100000000004 1.0000\n Ca Ca9 1.0 0.625 0.137029 0.11297100000000002 1.0000\n Ca Ca10 1.0 0.137029 0.11297100000000002 0.625 1.0000\n Ca Ca11 1.0 0.11297100000000002 0.625 0.137029 1.0000\n Ca Ca12 1.0 0.36297100000000004 0.887029 0.125 1.0000\n Ta Ta1 1.0 0.8763060000000001 0.373694 0.625 1.0000\n Ta Ta2 1.0 0.373694 0.625 0.8763060000000001 1.0000\n Ta Ta3 1.0 0.125 0.125 0.125 1.0000\n Ta Ta4 1.0 0.12369400000000001 0.873694 0.8750000000000001 1.0000\n Ta Ta5 1.0 0.873694 0.8750000000000001 0.12369400000000001 1.0000\n Ta Ta6 1.0 0.8750000000000001 0.12369400000000001 0.873694 1.0000\n Ta Ta7 1.0 0.125 0.623694 0.626306 1.0000\n Ta Ta8 1.0 0.375 0.8750000000000001 0.625 1.0000\n Ta Ta9 1.0 0.126306 0.375 0.376306 1.0000\n Ta Ta10 1.0 0.376306 0.126306 0.375 1.0000\n Ta Ta11 1.0 0.623694 0.626306 0.125 1.0000\n Ta Ta12 1.0 0.626306 0.125 0.623694 1.0000\n Ta Ta13 1.0 0.375 0.376306 0.126306 1.0000\n Ta Ta14 1.0 0.625 0.375 0.8750000000000001 1.0000\n Ta Ta15 1.0 0.625 0.8763060000000001 0.373694 1.0000\n Ta Ta16 1.0 0.8750000000000001 0.625 0.375 1.0000\n O O1 1.0 0.24212700000000004 0.259671 0.062614 1.0000\n O O2 1.0 0.7578720000000001 0.759671 0.437386 1.0000\n O O3 1.0 0.303851 0.50161 0.004299 1.0000\n O O4 1.0 0.990329 0.007873 0.18738600000000002 1.0000\n O O5 1.0 0.742128 0.240329 0.937386 1.0000\n O O6 1.0 0.495701 0.696149 0.0016100000000000003 1.0000\n O O7 1.0 0.49839 0.504299 0.196149 1.0000\n O O8 1.0 0.812614 0.490329 0.49212700000000004 1.0000\n O O9 1.0 0.509671 0.992128 0.687386 1.0000\n O O10 1.0 0.490329 0.49212700000000004 0.812614 1.0000\n O O11 1.0 0.257873 0.740329 0.562614 1.0000\n O O12 1.0 0.312614 0.009671 0.507872 1.0000\n O O13 1.0 0.696149 0.0016100000000000003 0.495701 1.0000\n O O14 1.0 0.992128 0.687386 0.509671 1.0000\n O O15 1.0 0.0016100000000000003 0.495701 0.696149 1.0000\n O O16 1.0 0.240329 0.937386 0.742128 1.0000\n O O17 1.0 0.803851 0.9983900000000001 0.995701 1.0000\n O O18 1.0 0.504299 0.196149 0.49839 1.0000\n O O19 1.0 0.24839000000000003 0.553851 0.754299 1.0000\n O O20 1.0 0.004299 0.303851 0.50161 1.0000\n O O21 1.0 0.196149 0.49839 0.504299 1.0000\n O O22 1.0 0.50161 0.004299 0.303851 1.0000\n O O23 1.0 0.245701 0.74839 0.9461490000000001 1.0000\n O O24 1.0 0.937386 0.742128 0.240329 1.0000\n O O25 1.0 0.437386 0.7578720000000001 0.759671 1.0000\n O O26 1.0 0.05385100000000001 0.745701 0.75161 1.0000\n O O27 1.0 0.75161 0.05385100000000001 0.745701 1.0000\n O O28 1.0 0.49212700000000004 0.812614 0.490329 1.0000\n O O29 1.0 0.759671 0.437386 0.7578720000000001 1.0000\n O O30 1.0 0.740329 0.562614 0.257873 1.0000\n O O31 1.0 0.995701 0.803851 0.9983900000000001 1.0000\n O O32 1.0 0.553851 0.754299 0.24839000000000003 1.0000\n O O33 1.0 0.687386 0.509671 0.992128 1.0000\n O O34 1.0 0.254299 0.25161 0.446149 1.0000\n O O35 1.0 0.18738600000000002 0.990329 0.007873 1.0000\n O O36 1.0 0.754299 0.24839000000000003 0.553851 1.0000\n O O37 1.0 0.009671 0.507872 0.312614 1.0000\n O O38 1.0 0.562614 0.257873 0.740329 1.0000\n O O39 1.0 0.507872 0.312614 0.009671 1.0000\n O O40 1.0 0.259671 0.062614 0.24212700000000004 1.0000\n O O41 1.0 0.25161 0.446149 0.254299 1.0000\n O O42 1.0 0.446149 0.254299 0.25161 1.0000\n O O43 1.0 0.745701 0.75161 0.05385100000000001 1.0000\n O O44 1.0 0.74839 0.9461490000000001 0.245701 1.0000\n O O45 1.0 0.9461490000000001 0.245701 0.74839 1.0000\n O O46 1.0 0.062614 0.24212700000000004 0.259671 1.0000\n O O47 1.0 0.007873 0.18738600000000002 0.990329 1.0000\n O O48 1.0 0.9983900000000001 0.995701 0.803851 1.0000\n F F1 1.0 0.9881040000000001 0.011896 0.511896 1.0000\n F F2 1.0 0.011896 0.511896 0.9881040000000001 1.0000\n F F3 1.0 0.23810400000000004 0.261896 0.738104 1.0000\n F F4 1.0 0.511896 0.9881040000000001 0.011896 1.0000\n F F5 1.0 0.738104 0.23810400000000004 0.261896 1.0000\n F F6 1.0 0.488104 0.488104 0.488104 1.0000\n F F7 1.0 0.261896 0.738104 0.23810400000000004 1.0000\n F F8 1.0 0.761896 0.761896 0.761896 1.0000\n Np Np1 1.0 0.797535624 0.19169220499999998 0.910826436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f4009a2-6551-4aa7-86d8-91cb33ee0547", "mp_id": "mp-1193265", "action_prompt": "Insert a C atom in the line between atoms at indices 9 and 16, and the inserted atom must be 1.03 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sb4Se12\n_chemical_formula_sum \"Na12 Sb4 Se12\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sb4Se12C\n_chemical_formula_sum \"Na12 Sb4 Se12 C1\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n C C1 1.0 0.2716467526 0.36082067830000003 0.62623139685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4488e77-657c-45ba-b77c-ca6d44532645", "mp_id": "mp-1205001", "action_prompt": "Insert a Es atom in the line between atoms at indices 74 and 73, and the inserted atom must be 8.69 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os8Xe4O24F40\n_chemical_formula_sum \"Os8 Xe4 O24 F40\"\n_cell_length_a 7.84387\n_cell_length_b 11.837705\n_cell_length_c 13.171691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.008466 0.570415 0.17666500000000004 1.0000\n Os Os2 1.0 0.491534 0.929585 0.676665 1.0000\n Os Os3 1.0 0.991534 0.070415 0.823335 1.0000\n Os Os4 1.0 0.508466 0.429585 0.323335 1.0000\n Os Os5 1.0 0.991534 0.429585 0.823335 1.0000\n Os Os6 1.0 0.508466 0.070415 0.323335 1.0000\n Os Os7 1.0 0.008466 0.929585 0.17666500000000004 1.0000\n Os Os8 1.0 0.491534 0.570415 0.676665 1.0000\n Xe Xe1 1.0 0.633075 0.75 0.052659 1.0000\n Xe Xe2 1.0 0.866925 0.75 0.552659 1.0000\n Xe Xe3 1.0 0.366925 0.25 0.9473410000000001 1.0000\n Xe Xe4 1.0 0.133075 0.25 0.447341 1.0000\n O O1 1.0 0.926287 0.437477 0.161067 1.0000\n O O2 1.0 0.573713 0.062523 0.661067 1.0000\n O O3 1.0 0.073713 0.9374770000000001 0.8389330000000003 1.0000\n O O4 1.0 0.426287 0.562523 0.338933 1.0000\n O O5 1.0 0.073713 0.562523 0.8389330000000003 1.0000\n O O6 1.0 0.426287 0.9374770000000001 0.338933 1.0000\n O O7 1.0 0.926287 0.062523 0.161067 1.0000\n O O8 1.0 0.573713 0.437477 0.661067 1.0000\n O O9 1.0 0.04825 0.574845 0.304447 1.0000\n O O10 1.0 0.45175 0.925155 0.8044470000000002 1.0000\n O O11 1.0 0.95175 0.074845 0.695553 1.0000\n O O12 1.0 0.54825 0.425155 0.195553 1.0000\n O O13 1.0 0.95175 0.425155 0.695553 1.0000\n O O14 1.0 0.54825 0.074845 0.195553 1.0000\n O O15 1.0 0.04825 0.925155 0.304447 1.0000\n O O16 1.0 0.45175 0.574845 0.8044470000000002 1.0000\n O O17 1.0 0.208818 0.557098 0.125347 1.0000\n O O18 1.0 0.291182 0.942902 0.625347 1.0000\n O O19 1.0 0.791182 0.05709800000000001 0.874653 1.0000\n O O20 1.0 0.7088180000000002 0.442902 0.374653 1.0000\n O O21 1.0 0.791182 0.442902 0.874653 1.0000\n O O22 1.0 0.7088180000000002 0.05709800000000001 0.374653 1.0000\n O O23 1.0 0.208818 0.942902 0.125347 1.0000\n O O24 1.0 0.291182 0.557098 0.625347 1.0000\n F F1 1.0 0.064844 0.75 0.18329 1.0000\n F F2 1.0 0.435156 0.75 0.6832900000000001 1.0000\n F F3 1.0 0.935156 0.25 0.81671 1.0000\n F F4 1.0 0.564844 0.25 0.31671 1.0000\n F F5 1.0 0.473788 0.75 0.170039 1.0000\n F F6 1.0 0.026212 0.75 0.670039 1.0000\n F F7 1.0 0.526212 0.25 0.829961 1.0000\n F F8 1.0 0.973788 0.25 0.3299610000000001 1.0000\n F F9 1.0 0.411194 0.75 0.9812820000000002 1.0000\n F F10 1.0 0.088806 0.75 0.48128200000000004 1.0000\n F F11 1.0 0.588806 0.25 0.018718 1.0000\n F F12 1.0 0.911194 0.25 0.518718 1.0000\n F F13 1.0 0.711704 0.75 0.9092250000000002 1.0000\n F F14 1.0 0.788296 0.75 0.409225 1.0000\n F F15 1.0 0.288296 0.25 0.090775 1.0000\n F F16 1.0 0.211704 0.25 0.590775 1.0000\n F F17 1.0 0.586258 0.58648 0.036836 1.0000\n F F18 1.0 0.913742 0.9135200000000001 0.536836 1.0000\n F F19 1.0 0.413742 0.08648 0.9631640000000002 1.0000\n F F20 1.0 0.086258 0.41352 0.4631640000000001 1.0000\n F F21 1.0 0.413742 0.41352 0.9631640000000002 1.0000\n F F22 1.0 0.086258 0.08648 0.4631640000000001 1.0000\n F F23 1.0 0.586258 0.9135200000000001 0.036836 1.0000\n F F24 1.0 0.913742 0.58648 0.536836 1.0000\n F F25 1.0 0.775718 0.635798 0.204759 1.0000\n F F26 1.0 0.724282 0.864202 0.704759 1.0000\n F F27 1.0 0.224282 0.135798 0.7952410000000001 1.0000\n F F28 1.0 0.275718 0.364202 0.295241 1.0000\n F F29 1.0 0.224282 0.364202 0.7952410000000001 1.0000\n F F30 1.0 0.275718 0.135798 0.295241 1.0000\n F F31 1.0 0.775718 0.864202 0.204759 1.0000\n F F32 1.0 0.724282 0.635798 0.704759 1.0000\n F F33 1.0 0.924799 0.627493 0.042643 1.0000\n F F34 1.0 0.575201 0.8725070000000001 0.542643 1.0000\n F F35 1.0 0.075201 0.127493 0.9573570000000002 1.0000\n F F36 1.0 0.424799 0.37250700000000003 0.45735700000000007 1.0000\n F F37 1.0 0.075201 0.37250700000000003 0.9573570000000002 1.0000\n F F38 1.0 0.424799 0.127493 0.45735700000000007 1.0000\n F F39 1.0 0.924799 0.8725070000000001 0.042643 1.0000\n F F40 1.0 0.575201 0.627493 0.542643 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os8Xe4O24F40Es\n_chemical_formula_sum \"Os8 Xe4 O24 F40 Es1\"\n_cell_length_a 7.84387\n_cell_length_b 11.837705\n_cell_length_c 13.171691\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.008466 0.570415 0.17666500000000004 1.0000\n Os Os2 1.0 0.491534 0.929585 0.676665 1.0000\n Os Os3 1.0 0.991534 0.070415 0.823335 1.0000\n Os Os4 1.0 0.508466 0.429585 0.323335 1.0000\n Os Os5 1.0 0.991534 0.429585 0.823335 1.0000\n Os Os6 1.0 0.508466 0.070415 0.323335 1.0000\n Os Os7 1.0 0.008466 0.929585 0.17666500000000004 1.0000\n Os Os8 1.0 0.491534 0.570415 0.676665 1.0000\n Xe Xe1 1.0 0.633075 0.75 0.052659 1.0000\n Xe Xe2 1.0 0.866925 0.75 0.552659 1.0000\n Xe Xe3 1.0 0.366925 0.25 0.9473410000000001 1.0000\n Xe Xe4 1.0 0.133075 0.25 0.447341 1.0000\n O O1 1.0 0.926287 0.437477 0.161067 1.0000\n O O2 1.0 0.573713 0.062523 0.661067 1.0000\n O O3 1.0 0.073713 0.9374770000000001 0.8389330000000003 1.0000\n O O4 1.0 0.426287 0.562523 0.338933 1.0000\n O O5 1.0 0.073713 0.562523 0.8389330000000003 1.0000\n O O6 1.0 0.426287 0.9374770000000001 0.338933 1.0000\n O O7 1.0 0.926287 0.062523 0.161067 1.0000\n O O8 1.0 0.573713 0.437477 0.661067 1.0000\n O O9 1.0 0.04825 0.574845 0.304447 1.0000\n O O10 1.0 0.45175 0.925155 0.8044470000000002 1.0000\n O O11 1.0 0.95175 0.074845 0.695553 1.0000\n O O12 1.0 0.54825 0.425155 0.195553 1.0000\n O O13 1.0 0.95175 0.425155 0.695553 1.0000\n O O14 1.0 0.54825 0.074845 0.195553 1.0000\n O O15 1.0 0.04825 0.925155 0.304447 1.0000\n O O16 1.0 0.45175 0.574845 0.8044470000000002 1.0000\n O O17 1.0 0.208818 0.557098 0.125347 1.0000\n O O18 1.0 0.291182 0.942902 0.625347 1.0000\n O O19 1.0 0.791182 0.05709800000000001 0.874653 1.0000\n O O20 1.0 0.7088180000000002 0.442902 0.374653 1.0000\n O O21 1.0 0.791182 0.442902 0.874653 1.0000\n O O22 1.0 0.7088180000000002 0.05709800000000001 0.374653 1.0000\n O O23 1.0 0.208818 0.942902 0.125347 1.0000\n O O24 1.0 0.291182 0.557098 0.625347 1.0000\n F F1 1.0 0.064844 0.75 0.18329 1.0000\n F F2 1.0 0.435156 0.75 0.6832900000000001 1.0000\n F F3 1.0 0.935156 0.25 0.81671 1.0000\n F F4 1.0 0.564844 0.25 0.31671 1.0000\n F F5 1.0 0.473788 0.75 0.170039 1.0000\n F F6 1.0 0.026212 0.75 0.670039 1.0000\n F F7 1.0 0.526212 0.25 0.829961 1.0000\n F F8 1.0 0.973788 0.25 0.3299610000000001 1.0000\n F F9 1.0 0.411194 0.75 0.9812820000000002 1.0000\n F F10 1.0 0.088806 0.75 0.48128200000000004 1.0000\n F F11 1.0 0.588806 0.25 0.018718 1.0000\n F F12 1.0 0.911194 0.25 0.518718 1.0000\n F F13 1.0 0.711704 0.75 0.9092250000000002 1.0000\n F F14 1.0 0.788296 0.75 0.409225 1.0000\n F F15 1.0 0.288296 0.25 0.090775 1.0000\n F F16 1.0 0.211704 0.25 0.590775 1.0000\n F F17 1.0 0.586258 0.58648 0.036836 1.0000\n F F18 1.0 0.913742 0.9135200000000001 0.536836 1.0000\n F F19 1.0 0.413742 0.08648 0.9631640000000002 1.0000\n F F20 1.0 0.086258 0.41352 0.4631640000000001 1.0000\n F F21 1.0 0.413742 0.41352 0.9631640000000002 1.0000\n F F22 1.0 0.086258 0.08648 0.4631640000000001 1.0000\n F F23 1.0 0.586258 0.9135200000000001 0.036836 1.0000\n F F24 1.0 0.913742 0.58648 0.536836 1.0000\n F F25 1.0 0.775718 0.635798 0.204759 1.0000\n F F26 1.0 0.724282 0.864202 0.704759 1.0000\n F F27 1.0 0.224282 0.135798 0.7952410000000001 1.0000\n F F28 1.0 0.275718 0.364202 0.295241 1.0000\n F F29 1.0 0.224282 0.364202 0.7952410000000001 1.0000\n F F30 1.0 0.275718 0.135798 0.295241 1.0000\n F F31 1.0 0.775718 0.864202 0.204759 1.0000\n F F32 1.0 0.724282 0.635798 0.704759 1.0000\n F F33 1.0 0.924799 0.627493 0.042643 1.0000\n F F34 1.0 0.575201 0.8725070000000001 0.542643 1.0000\n F F35 1.0 0.075201 0.127493 0.9573570000000002 1.0000\n F F36 1.0 0.424799 0.37250700000000003 0.45735700000000007 1.0000\n F F37 1.0 0.075201 0.37250700000000003 0.9573570000000002 1.0000\n F F38 1.0 0.424799 0.127493 0.45735700000000007 1.0000\n F F39 1.0 0.924799 0.8725070000000001 0.042643 1.0000\n F F40 1.0 0.575201 0.627493 0.542643 1.0000\n Es Es1 1.0 0.532799 0.288416024 0.36777877600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aae7c2cc-7866-49ec-a44f-34c52e675509", "mp_id": "mp-1103158", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 0, and the inserted atom must be 2.48 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Ge4Ir4\n_chemical_formula_sum \"Ti4 Ge4 Ir4\"\n_cell_length_a 3.94684421\n_cell_length_b 6.29461026\n_cell_length_c 7.36967752\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7499999999999997 0.47281833999999995 0.18699976 1.0000\n Ti Ti2 1.0 0.7499999999999997 0.9728183399999998 0.31300024 1.0000\n Ti Ti3 1.0 0.24999999999999992 0.52718166 0.81300024 1.0000\n Ti Ti4 1.0 0.24999999999999992 0.02718166 0.68699976 1.0000\n Ge Ge1 1.0 0.7499999999999997 0.23928249999999995 0.8785402 1.0000\n Ge Ge2 1.0 0.7499999999999997 0.7392824999999998 0.6214598 1.0000\n Ge Ge3 1.0 0.24999999999999992 0.7607175 0.1214598 1.0000\n Ge Ge4 1.0 0.24999999999999992 0.2607175 0.3785402 1.0000\n Ir Ir1 1.0 0.7499999999999997 0.34534420999999993 0.5607131000000001 1.0000\n Ir Ir2 1.0 0.7499999999999997 0.8453442099999998 0.9392869 1.0000\n Ir Ir3 1.0 0.24999999999999992 0.6546557899999998 0.4392869 1.0000\n Ir Ir4 1.0 0.24999999999999992 0.15465579 0.0607131 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Ge4Ir4Np\n_chemical_formula_sum \"Ti4 Ge4 Ir4 Np1\"\n_cell_length_a 3.94684421\n_cell_length_b 6.29461026\n_cell_length_c 7.36967752\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7499999999999997 0.47281833999999995 0.18699976 1.0000\n Ti Ti2 1.0 0.7499999999999997 0.9728183399999998 0.31300024 1.0000\n Ti Ti3 1.0 0.24999999999999992 0.52718166 0.81300024 1.0000\n Ti Ti4 1.0 0.24999999999999992 0.02718166 0.68699976 1.0000\n Ge Ge1 1.0 0.7499999999999997 0.23928249999999995 0.8785402 1.0000\n Ge Ge2 1.0 0.7499999999999997 0.7392824999999998 0.6214598 1.0000\n Ge Ge3 1.0 0.24999999999999992 0.7607175 0.1214598 1.0000\n Ge Ge4 1.0 0.24999999999999992 0.2607175 0.3785402 1.0000\n Ir Ir1 1.0 0.7499999999999997 0.34534420999999993 0.5607131000000001 1.0000\n Ir Ir2 1.0 0.7499999999999997 0.8453442099999998 0.9392869 1.0000\n Ir Ir3 1.0 0.24999999999999992 0.6546557899999998 0.4392869 1.0000\n Ir Ir4 1.0 0.24999999999999992 0.15465579 0.0607131 1.0000\n Np Np1 1.0 0.7499999999999997 0.59531834 0.21786987759999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e0054c8-4825-411c-a4e3-b13a5c1cd747", "mp_id": "mp-757418", "action_prompt": "Insert a N atom in the line between atoms at indices 37 and 1, and the inserted atom must be 2.85 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural KTi16O32\n_chemical_formula_sum \"K1 Ti16 O32\"\n_cell_length_a 8.536617\n_cell_length_b 8.53623361\n_cell_length_c 10.41363399\n_cell_angle_alpha 102.64098898\n_cell_angle_beta 112.04457826\n_cell_angle_gamma 105.95426343999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.476109 0.815014 0.996891 1.0000\n Ti Ti2 1.0 0.47557099999999997 0.064833 0.24618 1.0000\n Ti Ti3 1.0 0.181571 0.365658 0.889748 1.0000\n Ti Ti4 1.0 0.817666 0.884433 0.3595229999999999 1.0000\n Ti Ti5 1.0 0.8184289999999999 0.634342 0.11025199999999999 1.0000\n Ti Ti6 1.0 0.816537 0.13049999999999995 0.6117449999999999 1.0000\n Ti Ti7 1.0 0.5238910000000001 0.18498600000000004 0.003109 1.0000\n Ti Ti8 1.0 0.518509 0.43449800000000005 0.250469 1.0000\n Ti Ti9 1.0 0.47609 0.314527 0.496635 1.0000\n Ti Ti10 1.0 0.481491 0.565502 0.749531 1.0000\n Ti Ti11 1.0 0.182334 0.115567 0.640477 1.0000\n Ti Ti12 1.0 0.181557 0.615982 0.138891 1.0000\n Ti Ti13 1.0 0.18346300000000001 0.8695 0.388255 1.0000\n Ti Ti14 1.0 0.818443 0.38401799999999997 0.8611089999999999 1.0000\n Ti Ti15 1.0 0.5239100000000001 0.6854730000000002 0.503365 1.0000\n Ti Ti16 1.0 0.524429 0.935167 0.75382 1.0000\n O O1 1.0 0.36564399999999997 0.9799999999999999 0.031753 1.0000\n O O2 1.0 0.295493 0.625871 0.0019589999999999994 1.0000\n O O3 1.0 0.623966 0.6746900000000001 0.9700539999999999 1.0000\n O O4 1.0 0.625853 0.17585900000000004 0.470349 1.0000\n O O5 1.0 0.623809 0.924074 0.219824 1.0000\n O O6 1.0 0.376034 0.32531 0.029946 1.0000\n O O7 1.0 0.948354 0.877677 0.242662 1.0000\n O O8 1.0 0.94836 0.627424 0.9929289999999998 1.0000\n O O9 1.0 0.948597 0.12937499999999996 0.492267 1.0000\n O O10 1.0 0.9484819999999999 0.37819499999999995 0.7408159999999998 1.0000\n O O11 1.0 0.7057510000000001 0.623583 0.249598 1.0000\n O O12 1.0 0.704761 0.874003 0.49828799999999995 1.0000\n O O13 1.0 0.704507 0.374129 0.998041 1.0000\n O O14 1.0 0.365175 0.229835 0.281505 1.0000\n O O15 1.0 0.363056 0.479556 0.530912 1.0000\n O O16 1.0 0.362696 0.727942 0.779505 1.0000\n O O17 1.0 0.637304 0.272058 0.220495 1.0000\n O O18 1.0 0.636944 0.520444 0.46908800000000006 1.0000\n O O19 1.0 0.634356 0.02000000000000003 0.968247 1.0000\n O O20 1.0 0.295239 0.125997 0.501712 1.0000\n O O21 1.0 0.2942489999999998 0.3764169999999999 0.7504019999999998 1.0000\n O O22 1.0 0.29526 0.8755630000000001 0.251631 1.0000\n O O23 1.0 0.051403000000000074 0.8706250000000003 0.507733 1.0000\n O O24 1.0 0.05164000000000002 0.372576 0.007070999999999999 1.0000\n O O25 1.0 0.05151799999999998 0.621805 0.259184 1.0000\n O O26 1.0 0.05164600000000003 0.12232300000000002 0.757338 1.0000\n O O27 1.0 0.6244069999999998 0.4245759999999999 0.7197399999999998 1.0000\n O O28 1.0 0.37559299999999995 0.575424 0.28026 1.0000\n O O29 1.0 0.37619099999999994 0.07592599999999991 0.7801759999999999 1.0000\n O O30 1.0 0.374147 0.824141 0.529651 1.0000\n O O31 1.0 0.70474 0.124437 0.748369 1.0000\n O O32 1.0 0.634825 0.770165 0.718495 1.0000\n", "output": "data_image0\n_chemical_formula_structural KTi16O32N\n_chemical_formula_sum \"K1 Ti16 O32 N1\"\n_cell_length_a 8.536617\n_cell_length_b 8.53623361\n_cell_length_c 10.41363399\n_cell_angle_alpha 102.64098898\n_cell_angle_beta 112.04457826\n_cell_angle_gamma 105.95426343999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.476109 0.815014 0.996891 1.0000\n Ti Ti2 1.0 0.47557099999999997 0.064833 0.24618 1.0000\n Ti Ti3 1.0 0.181571 0.365658 0.889748 1.0000\n Ti Ti4 1.0 0.817666 0.884433 0.3595229999999999 1.0000\n Ti Ti5 1.0 0.8184289999999999 0.634342 0.11025199999999999 1.0000\n Ti Ti6 1.0 0.816537 0.13049999999999995 0.6117449999999999 1.0000\n Ti Ti7 1.0 0.5238910000000001 0.18498600000000004 0.003109 1.0000\n Ti Ti8 1.0 0.518509 0.43449800000000005 0.250469 1.0000\n Ti Ti9 1.0 0.47609 0.314527 0.496635 1.0000\n Ti Ti10 1.0 0.481491 0.565502 0.749531 1.0000\n Ti Ti11 1.0 0.182334 0.115567 0.640477 1.0000\n Ti Ti12 1.0 0.181557 0.615982 0.138891 1.0000\n Ti Ti13 1.0 0.18346300000000001 0.8695 0.388255 1.0000\n Ti Ti14 1.0 0.818443 0.38401799999999997 0.8611089999999999 1.0000\n Ti Ti15 1.0 0.5239100000000001 0.6854730000000002 0.503365 1.0000\n Ti Ti16 1.0 0.524429 0.935167 0.75382 1.0000\n O O1 1.0 0.36564399999999997 0.9799999999999999 0.031753 1.0000\n O O2 1.0 0.295493 0.625871 0.0019589999999999994 1.0000\n O O3 1.0 0.623966 0.6746900000000001 0.9700539999999999 1.0000\n O O4 1.0 0.625853 0.17585900000000004 0.470349 1.0000\n O O5 1.0 0.623809 0.924074 0.219824 1.0000\n O O6 1.0 0.376034 0.32531 0.029946 1.0000\n O O7 1.0 0.948354 0.877677 0.242662 1.0000\n O O8 1.0 0.94836 0.627424 0.9929289999999998 1.0000\n O O9 1.0 0.948597 0.12937499999999996 0.492267 1.0000\n O O10 1.0 0.9484819999999999 0.37819499999999995 0.7408159999999998 1.0000\n O O11 1.0 0.7057510000000001 0.623583 0.249598 1.0000\n O O12 1.0 0.704761 0.874003 0.49828799999999995 1.0000\n O O13 1.0 0.704507 0.374129 0.998041 1.0000\n O O14 1.0 0.365175 0.229835 0.281505 1.0000\n O O15 1.0 0.363056 0.479556 0.530912 1.0000\n O O16 1.0 0.362696 0.727942 0.779505 1.0000\n O O17 1.0 0.637304 0.272058 0.220495 1.0000\n O O18 1.0 0.636944 0.520444 0.46908800000000006 1.0000\n O O19 1.0 0.634356 0.02000000000000003 0.968247 1.0000\n O O20 1.0 0.295239 0.125997 0.501712 1.0000\n O O21 1.0 0.2942489999999998 0.3764169999999999 0.7504019999999998 1.0000\n O O22 1.0 0.29526 0.8755630000000001 0.251631 1.0000\n O O23 1.0 0.051403000000000074 0.8706250000000003 0.507733 1.0000\n O O24 1.0 0.05164000000000002 0.372576 0.007070999999999999 1.0000\n O O25 1.0 0.05151799999999998 0.621805 0.259184 1.0000\n O O26 1.0 0.05164600000000003 0.12232300000000002 0.757338 1.0000\n O O27 1.0 0.6244069999999998 0.4245759999999999 0.7197399999999998 1.0000\n O O28 1.0 0.37559299999999995 0.575424 0.28026 1.0000\n O O29 1.0 0.37619099999999994 0.07592599999999991 0.7801759999999999 1.0000\n O O30 1.0 0.374147 0.824141 0.529651 1.0000\n O O31 1.0 0.70474 0.124437 0.748369 1.0000\n O O32 1.0 0.634825 0.770165 0.718495 1.0000\n N N1 1.0 0.44010071999999995 0.728171794 0.948086178 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ebb9e6c2-735f-4e44-9dfb-30846e564f1e", "mp_id": "mp-1175318", "action_prompt": "Insert a La atom in the line between atoms at indices 34 and 13, and the inserted atom must be 2.03 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Mn10O24\n_chemical_formula_sum \"Li14 Mn10 O24\"\n_cell_length_a 5.9418197\n_cell_length_b 7.695115400000001\n_cell_length_c 9.96267288\n_cell_angle_alpha 78.87524298\n_cell_angle_beta 93.43958204999998\n_cell_angle_gamma 81.9583734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333264 0.666684 6e-06 1.0000\n Li Li2 1.0 0.833395 0.6666580000000001 0.0 1.0000\n Li Li3 1.0 0.4600710000000001 0.16635399999999997 0.253961 1.0000\n Li Li4 1.0 0.9601260000000001 0.166363 0.253951 1.0000\n Li Li5 1.0 0.20654800000000012 0.16696799999999995 0.7460520000000002 1.0000\n Li Li6 1.0 0.706591 0.16698400000000002 0.746037 1.0000\n Li Li7 1.0 0.11456999999999999 0.517039 0.24094 1.0000\n Li Li8 1.0 0.6146070000000001 0.5169410000000003 0.240965 1.0000\n Li Li9 1.0 0.052098 0.816303 0.759059 1.0000\n Li Li10 1.0 0.552057 0.816384 0.7590370000000001 1.0000\n Li Li11 1.0 0.367281 0.507138 0.75723 1.0000\n Li Li12 1.0 0.8672950000000001 0.507125 0.757221 1.0000\n Li Li13 1.0 0.29935399999999995 0.8262080000000004 0.24277400000000002 1.0000\n Li Li14 1.0 0.7994019999999997 0.8261920000000004 0.24277 1.0000\n Mn Mn1 1.0 0.5834490000000001 0.6667320000000002 0.49998800000000004 1.0000\n Mn Mn2 1.0 0.9974020000000001 0.990126 0.003708 1.0000\n Mn Mn3 1.0 0.169266 0.3432200000000001 0.996305 1.0000\n Mn Mn4 1.0 0.2509370000000001 0.9992699999999999 0.502253 1.0000\n Mn Mn5 1.0 0.915707 0.334022 0.497784 1.0000\n Mn Mn6 1.0 0.08323499999999993 0.6666960000000003 0.499911 1.0000\n Mn Mn7 1.0 0.49745600000000006 0.9900170000000003 0.003728 1.0000\n Mn Mn8 1.0 0.669202 0.34331900000000004 0.996279 1.0000\n Mn Mn9 1.0 0.750954 0.9990490000000001 0.502055 1.0000\n Mn Mn10 1.0 0.415678 0.33422799999999997 0.4979680000000001 1.0000\n O O1 1.0 0.23732600000000004 0.082553 0.10488000000000001 1.0000\n O O2 1.0 0.737292 0.08257500000000004 0.10485500000000003 1.0000\n O O3 1.0 0.4293700000000001 0.2507589999999999 0.895152 1.0000\n O O4 1.0 0.929333 0.250789 0.895123 1.0000\n O O5 1.0 0.45736700000000013 0.09411099999999992 0.6191800000000002 1.0000\n O O6 1.0 0.957331 0.094117 0.619117 1.0000\n O O7 1.0 0.20932200000000004 0.2391970000000001 0.380877 1.0000\n O O8 1.0 0.709316 0.239192 0.38083 1.0000\n O O9 1.0 0.41975600000000013 0.398901 0.10822100000000001 1.0000\n O O10 1.0 0.9197470000000002 0.39890400000000015 0.10824100000000002 1.0000\n O O11 1.0 0.24691700000000003 0.934438 0.8917670000000001 1.0000\n O O12 1.0 0.7469 0.9344370000000003 0.8917780000000001 1.0000\n O O13 1.0 0.12437799999999996 0.4251150000000003 0.614897 1.0000\n O O14 1.0 0.6244340000000002 0.4251539999999999 0.614911 1.0000\n O O15 1.0 0.04229499999999993 0.9082090000000004 0.385099 1.0000\n O O16 1.0 0.5422440000000001 0.9082020000000005 0.385063 1.0000\n O O17 1.0 0.051996999999999946 0.7710140000000003 0.117207 1.0000\n O O18 1.0 0.5520070000000004 0.770941 0.117224 1.0000\n O O19 1.0 0.114662 0.56231 0.882806 1.0000\n O O20 1.0 0.6146650000000002 0.5623980000000002 0.882783 1.0000\n O O21 1.0 0.291584 0.758208 0.620324 1.0000\n O O22 1.0 0.7916059999999999 0.7582000000000003 0.620307 1.0000\n O O23 1.0 0.375107 0.5751290000000001 0.3797090000000001 1.0000\n O O24 1.0 0.8750960000000004 0.575128 0.379668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Mn10O24La\n_chemical_formula_sum \"Li14 Mn10 O24 La1\"\n_cell_length_a 5.9418197\n_cell_length_b 7.695115400000001\n_cell_length_c 9.96267288\n_cell_angle_alpha 78.87524298\n_cell_angle_beta 93.43958204999998\n_cell_angle_gamma 81.9583734\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333264 0.666684 6e-06 1.0000\n Li Li2 1.0 0.833395 0.6666580000000001 0.0 1.0000\n Li Li3 1.0 0.4600710000000001 0.16635399999999997 0.253961 1.0000\n Li Li4 1.0 0.9601260000000001 0.166363 0.253951 1.0000\n Li Li5 1.0 0.20654800000000012 0.16696799999999995 0.7460520000000002 1.0000\n Li Li6 1.0 0.706591 0.16698400000000002 0.746037 1.0000\n Li Li7 1.0 0.11456999999999999 0.517039 0.24094 1.0000\n Li Li8 1.0 0.6146070000000001 0.5169410000000003 0.240965 1.0000\n Li Li9 1.0 0.052098 0.816303 0.759059 1.0000\n Li Li10 1.0 0.552057 0.816384 0.7590370000000001 1.0000\n Li Li11 1.0 0.367281 0.507138 0.75723 1.0000\n Li Li12 1.0 0.8672950000000001 0.507125 0.757221 1.0000\n Li Li13 1.0 0.29935399999999995 0.8262080000000004 0.24277400000000002 1.0000\n Li Li14 1.0 0.7994019999999997 0.8261920000000004 0.24277 1.0000\n Mn Mn1 1.0 0.5834490000000001 0.6667320000000002 0.49998800000000004 1.0000\n Mn Mn2 1.0 0.9974020000000001 0.990126 0.003708 1.0000\n Mn Mn3 1.0 0.169266 0.3432200000000001 0.996305 1.0000\n Mn Mn4 1.0 0.2509370000000001 0.9992699999999999 0.502253 1.0000\n Mn Mn5 1.0 0.915707 0.334022 0.497784 1.0000\n Mn Mn6 1.0 0.08323499999999993 0.6666960000000003 0.499911 1.0000\n Mn Mn7 1.0 0.49745600000000006 0.9900170000000003 0.003728 1.0000\n Mn Mn8 1.0 0.669202 0.34331900000000004 0.996279 1.0000\n Mn Mn9 1.0 0.750954 0.9990490000000001 0.502055 1.0000\n Mn Mn10 1.0 0.415678 0.33422799999999997 0.4979680000000001 1.0000\n O O1 1.0 0.23732600000000004 0.082553 0.10488000000000001 1.0000\n O O2 1.0 0.737292 0.08257500000000004 0.10485500000000003 1.0000\n O O3 1.0 0.4293700000000001 0.2507589999999999 0.895152 1.0000\n O O4 1.0 0.929333 0.250789 0.895123 1.0000\n O O5 1.0 0.45736700000000013 0.09411099999999992 0.6191800000000002 1.0000\n O O6 1.0 0.957331 0.094117 0.619117 1.0000\n O O7 1.0 0.20932200000000004 0.2391970000000001 0.380877 1.0000\n O O8 1.0 0.709316 0.239192 0.38083 1.0000\n O O9 1.0 0.41975600000000013 0.398901 0.10822100000000001 1.0000\n O O10 1.0 0.9197470000000002 0.39890400000000015 0.10824100000000002 1.0000\n O O11 1.0 0.24691700000000003 0.934438 0.8917670000000001 1.0000\n O O12 1.0 0.7469 0.9344370000000003 0.8917780000000001 1.0000\n O O13 1.0 0.12437799999999996 0.4251150000000003 0.614897 1.0000\n O O14 1.0 0.6244340000000002 0.4251539999999999 0.614911 1.0000\n O O15 1.0 0.04229499999999993 0.9082090000000004 0.385099 1.0000\n O O16 1.0 0.5422440000000001 0.9082020000000005 0.385063 1.0000\n O O17 1.0 0.051996999999999946 0.7710140000000003 0.117207 1.0000\n O O18 1.0 0.5520070000000004 0.770941 0.117224 1.0000\n O O19 1.0 0.114662 0.56231 0.882806 1.0000\n O O20 1.0 0.6146650000000002 0.5623980000000002 0.882783 1.0000\n O O21 1.0 0.291584 0.758208 0.620324 1.0000\n O O22 1.0 0.7916059999999999 0.7582000000000003 0.620307 1.0000\n O O23 1.0 0.375107 0.5751290000000001 0.3797090000000001 1.0000\n O O24 1.0 0.8750960000000004 0.575128 0.379668 1.0000\n La La1 1.0 0.3955354649999999 0.9053198259999999 0.717186807 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3066672-7270-456f-9ea5-63884694662b", "mp_id": "mp-774335", "action_prompt": "Insert a At atom in the line between atoms at indices 67 and 65, and the inserted atom must be 2.00 angstrom from atom at 67 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn16P16O56\n_chemical_formula_sum \"Sn16 P16 O56\"\n_cell_length_a 7.031273\n_cell_length_b 7.031273\n_cell_length_c 25.553671\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.11849500000000004 0.63673 0.884311 1.0000\n Sn Sn2 1.0 0.12006200000000003 0.219737 0.00208 1.0000\n Sn Sn3 1.0 0.194055 0.5474160000000001 0.24435500000000004 1.0000\n Sn Sn4 1.0 0.201103 0.264861 0.638765 1.0000\n Sn Sn5 1.0 0.219737 0.8799380000000002 0.7520800000000001 1.0000\n Sn Sn6 1.0 0.264861 0.7988970000000002 0.38876500000000014 1.0000\n Sn Sn7 1.0 0.36327 0.11849500000000004 0.13431100000000004 1.0000\n Sn Sn8 1.0 0.452584 0.194055 0.494355 1.0000\n Sn Sn9 1.0 0.5474160000000001 0.805945 0.994355 1.0000\n Sn Sn10 1.0 0.63673 0.8815050000000003 0.634311 1.0000\n Sn Sn11 1.0 0.735139 0.201103 0.8887650000000004 1.0000\n Sn Sn12 1.0 0.7802630000000004 0.12006200000000003 0.25208 1.0000\n Sn Sn13 1.0 0.7988970000000002 0.735139 0.138765 1.0000\n Sn Sn14 1.0 0.805945 0.452584 0.7443550000000001 1.0000\n Sn Sn15 1.0 0.8799380000000002 0.7802630000000004 0.50208 1.0000\n Sn Sn16 1.0 0.8815050000000003 0.36327 0.38431100000000007 1.0000\n P P1 1.0 0.04866600000000002 0.711175 0.020714 1.0000\n P P2 1.0 0.136956 0.747182 0.6220830000000002 1.0000\n P P3 1.0 0.25281800000000004 0.136956 0.8720830000000003 1.0000\n P P4 1.0 0.288825 0.04866600000000002 0.270714 1.0000\n P P5 1.0 0.280239 0.653345 0.11844200000000002 1.0000\n P P6 1.0 0.305229 0.373064 0.7759850000000003 1.0000\n P P7 1.0 0.3466550000000001 0.280239 0.368442 1.0000\n P P8 1.0 0.373064 0.6947710000000004 0.525985 1.0000\n P P9 1.0 0.626936 0.305229 0.025985 1.0000\n P P10 1.0 0.653345 0.719761 0.8684420000000004 1.0000\n P P11 1.0 0.6947710000000004 0.626936 0.275985 1.0000\n P P12 1.0 0.719761 0.3466550000000001 0.618442 1.0000\n P P13 1.0 0.711175 0.9513340000000003 0.770714 1.0000\n P P14 1.0 0.747182 0.8630440000000001 0.37208300000000016 1.0000\n P P15 1.0 0.8630440000000001 0.25281800000000004 0.12208300000000001 1.0000\n P P16 1.0 0.9513340000000003 0.288825 0.520714 1.0000\n O O1 1.0 0.017233000000000002 0.558539 0.9790280000000001 1.0000\n O O2 1.0 0.039751 0.1793 0.092148 1.0000\n O O3 1.0 0.085346 0.261464 0.892079 1.0000\n O O4 1.0 0.099939 0.6014880000000004 0.664643 1.0000\n O O5 1.0 0.12839100000000003 0.180906 0.25182600000000005 1.0000\n O O6 1.0 0.13609200000000002 0.213197 0.545897 1.0000\n O O7 1.0 0.14314100000000005 0.7720030000000003 0.153287 1.0000\n O O8 1.0 0.159737 0.5906390000000001 0.06663600000000001 1.0000\n O O9 1.0 0.165182 0.5291370000000001 0.794238 1.0000\n O O10 1.0 0.1793 0.960249 0.842148 1.0000\n O O11 1.0 0.180906 0.8716090000000001 0.001826 1.0000\n O O12 1.0 0.20390800000000003 0.22435600000000003 0.7410000000000001 1.0000\n O O13 1.0 0.213197 0.863908 0.2958970000000001 1.0000\n O O14 1.0 0.2209760000000001 0.446264 0.348789 1.0000\n O O15 1.0 0.22435600000000003 0.7960920000000001 0.491 1.0000\n O O16 1.0 0.2279970000000001 0.14314100000000005 0.403287 1.0000\n O O17 1.0 0.262223 0.6277010000000001 0.579102 1.0000\n O O18 1.0 0.261464 0.9146540000000003 0.6420790000000001 1.0000\n O O19 1.0 0.34081000000000006 0.4687410000000002 0.145042 1.0000\n O O20 1.0 0.37229900000000016 0.262223 0.8291020000000003 1.0000\n O O21 1.0 0.39851200000000003 0.099939 0.9146430000000002 1.0000\n O O22 1.0 0.40936100000000014 0.159737 0.3166360000000001 1.0000\n O O23 1.0 0.44146100000000016 0.017233000000000002 0.22902800000000006 1.0000\n O O24 1.0 0.4687410000000002 0.65919 0.8950420000000001 1.0000\n O O25 1.0 0.47086300000000003 0.165182 0.044238000000000006 1.0000\n O O26 1.0 0.446264 0.779024 0.098789 1.0000\n O O27 1.0 0.45573500000000017 0.513702 0.502755 1.0000\n O O28 1.0 0.4862980000000002 0.45573500000000017 0.752755 1.0000\n O O29 1.0 0.513702 0.544265 0.25275500000000006 1.0000\n O O30 1.0 0.544265 0.4862980000000002 0.002755 1.0000\n O O31 1.0 0.5537360000000001 0.2209760000000001 0.598789 1.0000\n O O32 1.0 0.5291370000000001 0.8348180000000001 0.544238 1.0000\n O O33 1.0 0.531259 0.34081000000000006 0.395042 1.0000\n O O34 1.0 0.558539 0.9827670000000003 0.729028 1.0000\n O O35 1.0 0.5906390000000001 0.8402630000000003 0.8166360000000003 1.0000\n O O36 1.0 0.6014880000000004 0.9000610000000003 0.414643 1.0000\n O O37 1.0 0.6277010000000001 0.737777 0.3291020000000001 1.0000\n O O38 1.0 0.65919 0.531259 0.645042 1.0000\n O O39 1.0 0.738536 0.085346 0.142079 1.0000\n O O40 1.0 0.737777 0.37229900000000016 0.079102 1.0000\n O O41 1.0 0.7720030000000003 0.8568590000000001 0.9032870000000001 1.0000\n O O42 1.0 0.775644 0.20390800000000003 0.9910000000000003 1.0000\n O O43 1.0 0.779024 0.5537360000000001 0.8487890000000001 1.0000\n O O44 1.0 0.786803 0.13609200000000002 0.795897 1.0000\n O O45 1.0 0.7960920000000001 0.775644 0.241 1.0000\n O O46 1.0 0.8190940000000003 0.12839100000000003 0.501826 1.0000\n O O47 1.0 0.8207 0.039751 0.34214800000000006 1.0000\n O O48 1.0 0.8348180000000001 0.47086300000000003 0.294238 1.0000\n O O49 1.0 0.8402630000000003 0.40936100000000014 0.5666360000000001 1.0000\n O O50 1.0 0.8568590000000001 0.2279970000000001 0.653287 1.0000\n O O51 1.0 0.863908 0.786803 0.045897 1.0000\n O O52 1.0 0.8716090000000001 0.8190940000000003 0.751826 1.0000\n O O53 1.0 0.9000610000000003 0.39851200000000003 0.16464300000000007 1.0000\n O O54 1.0 0.9146540000000003 0.738536 0.392079 1.0000\n O O55 1.0 0.960249 0.8207 0.5921480000000001 1.0000\n O O56 1.0 0.9827670000000003 0.44146100000000016 0.479028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn16P16O56At\n_chemical_formula_sum \"Sn16 P16 O56 At1\"\n_cell_length_a 7.031273\n_cell_length_b 7.031273\n_cell_length_c 25.553671\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.11849500000000004 0.63673 0.884311 1.0000\n Sn Sn2 1.0 0.12006200000000003 0.219737 0.00208 1.0000\n Sn Sn3 1.0 0.194055 0.5474160000000001 0.24435500000000004 1.0000\n Sn Sn4 1.0 0.201103 0.264861 0.638765 1.0000\n Sn Sn5 1.0 0.219737 0.8799380000000002 0.7520800000000001 1.0000\n Sn Sn6 1.0 0.264861 0.7988970000000002 0.38876500000000014 1.0000\n Sn Sn7 1.0 0.36327 0.11849500000000004 0.13431100000000004 1.0000\n Sn Sn8 1.0 0.452584 0.194055 0.494355 1.0000\n Sn Sn9 1.0 0.5474160000000001 0.805945 0.994355 1.0000\n Sn Sn10 1.0 0.63673 0.8815050000000003 0.634311 1.0000\n Sn Sn11 1.0 0.735139 0.201103 0.8887650000000004 1.0000\n Sn Sn12 1.0 0.7802630000000004 0.12006200000000003 0.25208 1.0000\n Sn Sn13 1.0 0.7988970000000002 0.735139 0.138765 1.0000\n Sn Sn14 1.0 0.805945 0.452584 0.7443550000000001 1.0000\n Sn Sn15 1.0 0.8799380000000002 0.7802630000000004 0.50208 1.0000\n Sn Sn16 1.0 0.8815050000000003 0.36327 0.38431100000000007 1.0000\n P P1 1.0 0.04866600000000002 0.711175 0.020714 1.0000\n P P2 1.0 0.136956 0.747182 0.6220830000000002 1.0000\n P P3 1.0 0.25281800000000004 0.136956 0.8720830000000003 1.0000\n P P4 1.0 0.288825 0.04866600000000002 0.270714 1.0000\n P P5 1.0 0.280239 0.653345 0.11844200000000002 1.0000\n P P6 1.0 0.305229 0.373064 0.7759850000000003 1.0000\n P P7 1.0 0.3466550000000001 0.280239 0.368442 1.0000\n P P8 1.0 0.373064 0.6947710000000004 0.525985 1.0000\n P P9 1.0 0.626936 0.305229 0.025985 1.0000\n P P10 1.0 0.653345 0.719761 0.8684420000000004 1.0000\n P P11 1.0 0.6947710000000004 0.626936 0.275985 1.0000\n P P12 1.0 0.719761 0.3466550000000001 0.618442 1.0000\n P P13 1.0 0.711175 0.9513340000000003 0.770714 1.0000\n P P14 1.0 0.747182 0.8630440000000001 0.37208300000000016 1.0000\n P P15 1.0 0.8630440000000001 0.25281800000000004 0.12208300000000001 1.0000\n P P16 1.0 0.9513340000000003 0.288825 0.520714 1.0000\n O O1 1.0 0.017233000000000002 0.558539 0.9790280000000001 1.0000\n O O2 1.0 0.039751 0.1793 0.092148 1.0000\n O O3 1.0 0.085346 0.261464 0.892079 1.0000\n O O4 1.0 0.099939 0.6014880000000004 0.664643 1.0000\n O O5 1.0 0.12839100000000003 0.180906 0.25182600000000005 1.0000\n O O6 1.0 0.13609200000000002 0.213197 0.545897 1.0000\n O O7 1.0 0.14314100000000005 0.7720030000000003 0.153287 1.0000\n O O8 1.0 0.159737 0.5906390000000001 0.06663600000000001 1.0000\n O O9 1.0 0.165182 0.5291370000000001 0.794238 1.0000\n O O10 1.0 0.1793 0.960249 0.842148 1.0000\n O O11 1.0 0.180906 0.8716090000000001 0.001826 1.0000\n O O12 1.0 0.20390800000000003 0.22435600000000003 0.7410000000000001 1.0000\n O O13 1.0 0.213197 0.863908 0.2958970000000001 1.0000\n O O14 1.0 0.2209760000000001 0.446264 0.348789 1.0000\n O O15 1.0 0.22435600000000003 0.7960920000000001 0.491 1.0000\n O O16 1.0 0.2279970000000001 0.14314100000000005 0.403287 1.0000\n O O17 1.0 0.262223 0.6277010000000001 0.579102 1.0000\n O O18 1.0 0.261464 0.9146540000000003 0.6420790000000001 1.0000\n O O19 1.0 0.34081000000000006 0.4687410000000002 0.145042 1.0000\n O O20 1.0 0.37229900000000016 0.262223 0.8291020000000003 1.0000\n O O21 1.0 0.39851200000000003 0.099939 0.9146430000000002 1.0000\n O O22 1.0 0.40936100000000014 0.159737 0.3166360000000001 1.0000\n O O23 1.0 0.44146100000000016 0.017233000000000002 0.22902800000000006 1.0000\n O O24 1.0 0.4687410000000002 0.65919 0.8950420000000001 1.0000\n O O25 1.0 0.47086300000000003 0.165182 0.044238000000000006 1.0000\n O O26 1.0 0.446264 0.779024 0.098789 1.0000\n O O27 1.0 0.45573500000000017 0.513702 0.502755 1.0000\n O O28 1.0 0.4862980000000002 0.45573500000000017 0.752755 1.0000\n O O29 1.0 0.513702 0.544265 0.25275500000000006 1.0000\n O O30 1.0 0.544265 0.4862980000000002 0.002755 1.0000\n O O31 1.0 0.5537360000000001 0.2209760000000001 0.598789 1.0000\n O O32 1.0 0.5291370000000001 0.8348180000000001 0.544238 1.0000\n O O33 1.0 0.531259 0.34081000000000006 0.395042 1.0000\n O O34 1.0 0.558539 0.9827670000000003 0.729028 1.0000\n O O35 1.0 0.5906390000000001 0.8402630000000003 0.8166360000000003 1.0000\n O O36 1.0 0.6014880000000004 0.9000610000000003 0.414643 1.0000\n O O37 1.0 0.6277010000000001 0.737777 0.3291020000000001 1.0000\n O O38 1.0 0.65919 0.531259 0.645042 1.0000\n O O39 1.0 0.738536 0.085346 0.142079 1.0000\n O O40 1.0 0.737777 0.37229900000000016 0.079102 1.0000\n O O41 1.0 0.7720030000000003 0.8568590000000001 0.9032870000000001 1.0000\n O O42 1.0 0.775644 0.20390800000000003 0.9910000000000003 1.0000\n O O43 1.0 0.779024 0.5537360000000001 0.8487890000000001 1.0000\n O O44 1.0 0.786803 0.13609200000000002 0.795897 1.0000\n O O45 1.0 0.7960920000000001 0.775644 0.241 1.0000\n O O46 1.0 0.8190940000000003 0.12839100000000003 0.501826 1.0000\n O O47 1.0 0.8207 0.039751 0.34214800000000006 1.0000\n O O48 1.0 0.8348180000000001 0.47086300000000003 0.294238 1.0000\n O O49 1.0 0.8402630000000003 0.40936100000000014 0.5666360000000001 1.0000\n O O50 1.0 0.8568590000000001 0.2279970000000001 0.653287 1.0000\n O O51 1.0 0.863908 0.786803 0.045897 1.0000\n O O52 1.0 0.8716090000000001 0.8190940000000003 0.751826 1.0000\n O O53 1.0 0.9000610000000003 0.39851200000000003 0.16464300000000007 1.0000\n O O54 1.0 0.9146540000000003 0.738536 0.392079 1.0000\n O O55 1.0 0.960249 0.8207 0.5921480000000001 1.0000\n O O56 1.0 0.9827670000000003 0.44146100000000016 0.479028 1.0000\n At At1 1.0 0.5908366480000002 0.9205720880000002 0.49261048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7aadab0c-2e62-45f4-9232-edc90dd73b79", "mp_id": "mp-1196015", "action_prompt": "Insert a Tb atom in the line between atoms at indices 27 and 25, and the inserted atom must be 3.21 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8P4Au4S16\n_chemical_formula_sum \"Cs8 P4 Au4 S16\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8P4Au4S16Tb\n_chemical_formula_sum \"Cs8 P4 Au4 S16 Tb1\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n Tb Tb1 1.0 0.121348 0.495125888 0.706470528 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9b597a3-2314-4fa7-bf84-de1035810880", "mp_id": "mp-2215121", "action_prompt": "Insert a P atom in the line between atoms at indices 11 and 3, and the inserted atom must be 0.51 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4NiO8\n_chemical_formula_sum \"Co4 Ni1 O8\"\n_cell_length_a 5.64124235\n_cell_length_b 5.628782389999999\n_cell_length_c 5.80836191\n_cell_angle_alpha 89.87780837999999\n_cell_angle_beta 62.510251759999996\n_cell_angle_gamma 59.833641160000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 1.180828217343107e-16 0.49999999999999994 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.460705 0.268986 0.8067329999999999 1.0000\n O O2 1.0 0.9541260000000003 0.27954799999999996 0.7963589999999999 1.0000\n O O3 1.0 0.4730930000000002 0.7617259999999999 0.7965609999999999 1.0000\n O O4 1.0 0.9553669999999997 0.768172 0.795808 1.0000\n O O5 1.0 0.04463300000000001 0.231828 0.20419199999999998 1.0000\n O O6 1.0 0.526907 0.238274 0.203439 1.0000\n O O7 1.0 0.04587399999999999 0.720452 0.20364099999999996 1.0000\n O O8 1.0 0.5392950000000001 0.731014 0.19326699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4NiO8P\n_chemical_formula_sum \"Co4 Ni1 O8 P1\"\n_cell_length_a 5.64124235\n_cell_length_b 5.628782389999999\n_cell_length_c 5.80836191\n_cell_angle_alpha 89.87780837999999\n_cell_angle_beta 62.510251759999996\n_cell_angle_gamma 59.833641160000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 1.180828217343107e-16 0.49999999999999994 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.460705 0.268986 0.8067329999999999 1.0000\n O O2 1.0 0.9541260000000003 0.27954799999999996 0.7963589999999999 1.0000\n O O3 1.0 0.4730930000000002 0.7617259999999999 0.7965609999999999 1.0000\n O O4 1.0 0.9553669999999997 0.768172 0.795808 1.0000\n O O5 1.0 0.04463300000000001 0.231828 0.20419199999999998 1.0000\n O O6 1.0 0.526907 0.238274 0.203439 1.0000\n O O7 1.0 0.04587399999999999 0.720452 0.20364099999999996 1.0000\n O O8 1.0 0.5392950000000001 0.731014 0.19326699999999997 1.0000\n P P1 1.0 0.03362564199999996 0.661591316 0.14926885299999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1c29212-76d0-4e6e-9e10-4ed2f6031c2f", "mp_id": "mp-1195795", "action_prompt": "Insert a Ni atom in the line between atoms at indices 34 and 17, and the inserted atom must be 28.24 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Y11S22\n_chemical_formula_sum \"La4 Y11 S22\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Y11S22Ni\n_chemical_formula_sum \"La4 Y11 S22 Ni1\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n Ni Ni1 1.0 0.27720366999999996 0.27720367000000007 0.3006475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cad36c9-2789-480f-b0cc-41b686e06e5e", "mp_id": "mp-1173233", "action_prompt": "Insert a Ga atom in the line between atoms at indices 18 and 11, and the inserted atom must be 2.97 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3LaCu2Bi4O12\n_chemical_formula_sum \"Sr3 La1 Cu2 Bi4 O12\"\n_cell_length_a 4.56366946\n_cell_length_b 4.88141223\n_cell_length_c 16.208894570000002\n_cell_angle_alpha 97.10350344\n_cell_angle_beta 89.48129333000001\n_cell_angle_gamma 89.70229135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9917879999999999 0.120239 0.650192 1.0000\n Sr Sr2 1.0 0.49158799999999997 0.629105 0.653063 1.0000\n Sr Sr3 1.0 0.498831 0.319642 0.347461 1.0000\n La La1 1.0 0.013026999999999997 0.824814 0.35857200000000017 1.0000\n Cu Cu1 1.0 0.008968999999999998 0.468033 0.496956 1.0000\n Cu Cu2 1.0 0.49504699999999996 0.976092 0.499326 1.0000\n Bi Bi1 1.0 0.48017399999999993 0.181853 0.855596 1.0000\n Bi Bi2 1.0 0.53039 0.775787 0.143303 1.0000\n Bi Bi3 1.0 0.026019999999999988 0.277508 0.143105 1.0000\n Bi Bi4 1.0 0.981592 0.681089 0.8552520000000002 1.0000\n O O1 1.0 0.9911429999999999 0.608461 0.723341 1.0000\n O O2 1.0 0.326941 0.293308 0.550143 1.0000\n O O3 1.0 0.16952999999999996 0.793113 0.536804 1.0000\n O O4 1.0 0.48103999999999997 0.683705 0.8591580000000003 1.0000\n O O5 1.0 0.4796689999999999 0.11462300000000013 0.7243360000000001 1.0000\n O O6 1.0 0.547997 0.8452659999999999 0.278203 1.0000\n O O7 1.0 0.830805 0.150093 0.452442 1.0000\n O O8 1.0 0.673065 0.6576480000000001 0.44637200000000005 1.0000\n O O9 1.0 0.527052 0.274818 0.141352 1.0000\n O O10 1.0 0.9803129999999999 0.18357500000000018 0.8592820000000003 1.0000\n O O11 1.0 0.029357999999999995 0.775036 0.141055 1.0000\n O O12 1.0 0.007660000000000002 0.36819299999999994 0.278687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3LaCu2Bi4O12Ga\n_chemical_formula_sum \"Sr3 La1 Cu2 Bi4 O12 Ga1\"\n_cell_length_a 4.56366946\n_cell_length_b 4.88141223\n_cell_length_c 16.208894570000002\n_cell_angle_alpha 97.10350344\n_cell_angle_beta 89.48129333000001\n_cell_angle_gamma 89.70229135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9917879999999999 0.120239 0.650192 1.0000\n Sr Sr2 1.0 0.49158799999999997 0.629105 0.653063 1.0000\n Sr Sr3 1.0 0.498831 0.319642 0.347461 1.0000\n La La1 1.0 0.013026999999999997 0.824814 0.35857200000000017 1.0000\n Cu Cu1 1.0 0.008968999999999998 0.468033 0.496956 1.0000\n Cu Cu2 1.0 0.49504699999999996 0.976092 0.499326 1.0000\n Bi Bi1 1.0 0.48017399999999993 0.181853 0.855596 1.0000\n Bi Bi2 1.0 0.53039 0.775787 0.143303 1.0000\n Bi Bi3 1.0 0.026019999999999988 0.277508 0.143105 1.0000\n Bi Bi4 1.0 0.981592 0.681089 0.8552520000000002 1.0000\n O O1 1.0 0.9911429999999999 0.608461 0.723341 1.0000\n O O2 1.0 0.326941 0.293308 0.550143 1.0000\n O O3 1.0 0.16952999999999996 0.793113 0.536804 1.0000\n O O4 1.0 0.48103999999999997 0.683705 0.8591580000000003 1.0000\n O O5 1.0 0.4796689999999999 0.11462300000000013 0.7243360000000001 1.0000\n O O6 1.0 0.547997 0.8452659999999999 0.278203 1.0000\n O O7 1.0 0.830805 0.150093 0.452442 1.0000\n O O8 1.0 0.673065 0.6576480000000001 0.44637200000000005 1.0000\n O O9 1.0 0.527052 0.274818 0.141352 1.0000\n O O10 1.0 0.9803129999999999 0.18357500000000018 0.8592820000000003 1.0000\n O O11 1.0 0.029357999999999995 0.775036 0.141055 1.0000\n O O12 1.0 0.007660000000000002 0.36819299999999994 0.278687 1.0000\n Ga Ga1 1.0 0.437802494 0.28306454000000003 0.32367278600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a784bde-d2b6-4041-ac10-5d10c83e7c9f", "mp_id": "mp-1175381", "action_prompt": "Insert a Rn atom in the line between atoms at indices 20 and 8, and the inserted atom must be 2.01 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Co7O16\n_chemical_formula_sum \"Li9 Co7 O16\"\n_cell_length_a 4.85598167\n_cell_length_b 5.654774270000001\n_cell_length_c 9.73929776\n_cell_angle_alpha 89.33676523\n_cell_angle_beta 99.52640282\n_cell_angle_gamma 106.64988519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008105799999999911 0.62601605 0.37397544 1.0000\n Li Li2 1.0 0.50120149 0.25482987 0.7567223199999998 1.0000\n Li Li3 1.0 0.9991894199999998 0.37398395 0.6260245599999997 1.0000\n Li Li4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li5 1.0 0.01108559999999999 0.13179758999999996 0.8782729499999999 1.0000\n Li Li6 1.0 0.49879851 0.74517013 0.24327767999999997 1.0000\n Li Li7 1.0 0.9889144000000001 0.86820241 0.12172705 1.0000\n Li Li8 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0004737099999999892 0.37714101 0.12243479999999998 1.0000\n Co Co2 1.0 0.9995262900000002 0.62285899 0.8775651999999999 1.0000\n Co Co3 1.0 0.49999999999999994 5.635453031041524e-17 0.4999999999999998 1.0000\n Co Co4 1.0 0.49915367 0.2529032 0.2463701 1.0000\n Co Co5 1.0 0.0001040399999999224 0.87464985 0.6257621299999999 1.0000\n Co Co6 1.0 0.99989596 0.12535015 0.3742378699999999 1.0000\n Co Co7 1.0 0.50084633 0.7470967999999999 0.7536299 1.0000\n O O1 1.0 0.75360611 0.53555176 0.19008639 1.0000\n O O2 1.0 0.2388973 0.16432122 0.55442242 1.0000\n O O3 1.0 0.7387322100000002 0.28883161 0.42900665 1.0000\n O O4 1.0 0.24246279999999984 0.91507674 0.8060760499999999 1.0000\n O O5 1.0 0.73783273 0.0366664 0.67910843 1.0000\n O O6 1.0 0.22018905 0.66991989 0.05685725 1.0000\n O O7 1.0 0.7539765 0.80246406 0.9214796499999999 1.0000\n O O8 1.0 0.24170291 0.41645304 0.30436108 1.0000\n O O9 1.0 0.26126778999999994 0.71116839 0.5709933499999997 1.0000\n O O10 1.0 0.77981095 0.33008011 0.9431427499999999 1.0000\n O O11 1.0 0.2463938899999999 0.4644482399999999 0.8099136099999998 1.0000\n O O12 1.0 0.7575372 0.08492326 0.19392395 1.0000\n O O13 1.0 0.2460235 0.19753594000000002 0.07852034999999999 1.0000\n O O14 1.0 0.7611027000000002 0.8356787800000002 0.44557758 1.0000\n O O15 1.0 0.26216727 0.9633336 0.32089157 1.0000\n O O16 1.0 0.75829709 0.58354696 0.69563892 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Co7O16Rn\n_chemical_formula_sum \"Li9 Co7 O16 Rn1\"\n_cell_length_a 4.85598167\n_cell_length_b 5.654774270000001\n_cell_length_c 9.73929776\n_cell_angle_alpha 89.33676523\n_cell_angle_beta 99.52640282\n_cell_angle_gamma 106.64988519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008105799999999911 0.62601605 0.37397544 1.0000\n Li Li2 1.0 0.50120149 0.25482987 0.7567223199999998 1.0000\n Li Li3 1.0 0.9991894199999998 0.37398395 0.6260245599999997 1.0000\n Li Li4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li5 1.0 0.01108559999999999 0.13179758999999996 0.8782729499999999 1.0000\n Li Li6 1.0 0.49879851 0.74517013 0.24327767999999997 1.0000\n Li Li7 1.0 0.9889144000000001 0.86820241 0.12172705 1.0000\n Li Li8 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0004737099999999892 0.37714101 0.12243479999999998 1.0000\n Co Co2 1.0 0.9995262900000002 0.62285899 0.8775651999999999 1.0000\n Co Co3 1.0 0.49999999999999994 5.635453031041524e-17 0.4999999999999998 1.0000\n Co Co4 1.0 0.49915367 0.2529032 0.2463701 1.0000\n Co Co5 1.0 0.0001040399999999224 0.87464985 0.6257621299999999 1.0000\n Co Co6 1.0 0.99989596 0.12535015 0.3742378699999999 1.0000\n Co Co7 1.0 0.50084633 0.7470967999999999 0.7536299 1.0000\n O O1 1.0 0.75360611 0.53555176 0.19008639 1.0000\n O O2 1.0 0.2388973 0.16432122 0.55442242 1.0000\n O O3 1.0 0.7387322100000002 0.28883161 0.42900665 1.0000\n O O4 1.0 0.24246279999999984 0.91507674 0.8060760499999999 1.0000\n O O5 1.0 0.73783273 0.0366664 0.67910843 1.0000\n O O6 1.0 0.22018905 0.66991989 0.05685725 1.0000\n O O7 1.0 0.7539765 0.80246406 0.9214796499999999 1.0000\n O O8 1.0 0.24170291 0.41645304 0.30436108 1.0000\n O O9 1.0 0.26126778999999994 0.71116839 0.5709933499999997 1.0000\n O O10 1.0 0.77981095 0.33008011 0.9431427499999999 1.0000\n O O11 1.0 0.2463938899999999 0.4644482399999999 0.8099136099999998 1.0000\n O O12 1.0 0.7575372 0.08492326 0.19392395 1.0000\n O O13 1.0 0.2460235 0.19753594000000002 0.07852034999999999 1.0000\n O O14 1.0 0.7611027000000002 0.8356787800000002 0.44557758 1.0000\n O O15 1.0 0.26216727 0.9633336 0.32089157 1.0000\n O O16 1.0 0.75829709 0.58354696 0.69563892 1.0000\n Rn Rn1 1.0 0.67076390014 0.16732647519999994 0.48759985273999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8d71026-c387-49c2-9c7f-50c1ded866b1", "mp_id": "mp-1185716", "action_prompt": "Insert a No atom in the line between atoms at indices 6 and 14, and the inserted atom must be 0.71 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Al12V\n_chemical_formula_sum \"Mg16 Al12 V1\"\n_cell_length_a 9.00457005\n_cell_length_b 9.004570050000002\n_cell_length_c 9.00456959\n_cell_angle_alpha 108.85703769\n_cell_angle_beta 108.85703769\n_cell_angle_gamma 108.85703914999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.005812 0.005812000000000001 0.005812 1.0000\n Mg Mg2 1.0 0.995056 0.3463529999999998 0.9950559999999998 1.0000\n Mg Mg3 1.0 0.6809209999999999 0.28398699999999993 0.6809209999999999 1.0000\n Mg Mg4 1.0 0.4085099999999999 0.7079679999999999 0.40851 1.0000\n Mg Mg5 1.0 0.315978 0.9982180000000002 0.598831 1.0000\n Mg Mg6 1.0 0.40850999999999993 0.40850999999999993 0.7079679999999999 1.0000\n Mg Mg7 1.0 0.998218 0.598831 0.315978 1.0000\n Mg Mg8 1.0 0.995056 0.995056 0.346353 1.0000\n Mg Mg9 1.0 0.28398699999999993 0.680921 0.6809209999999999 1.0000\n Mg Mg10 1.0 0.5988310000000001 0.31597800000000015 0.998218 1.0000\n Mg Mg11 1.0 0.998218 0.315978 0.598831 1.0000\n Mg Mg12 1.0 0.680921 0.680921 0.283987 1.0000\n Mg Mg13 1.0 0.34635299999999986 0.9950559999999998 0.9950559999999998 1.0000\n Mg Mg14 1.0 0.315978 0.5988310000000001 0.998218 1.0000\n Mg Mg15 1.0 0.7079679999999998 0.40851 0.40851 1.0000\n Mg Mg16 1.0 0.598831 0.9982180000000002 0.315978 1.0000\n Al Al1 1.0 0.360684 0.172464 0.360684 1.0000\n Al Al2 1.0 0.18642199999999987 0.81251 0.186422 1.0000\n Al Al3 1.0 0.632617 0.9962240000000001 0.8134129999999999 1.0000\n Al Al4 1.0 0.8134130000000002 0.632617 0.996224 1.0000\n Al Al5 1.0 0.172464 0.360684 0.360684 1.0000\n Al Al6 1.0 0.632617 0.813413 0.996224 1.0000\n Al Al7 1.0 0.81251 0.186422 0.186422 1.0000\n Al Al8 1.0 0.18642200000000003 0.186422 0.81251 1.0000\n Al Al9 1.0 0.996224 0.813413 0.632617 1.0000\n Al Al10 1.0 0.36068399999999995 0.3606839999999999 0.17246399999999995 1.0000\n Al Al11 1.0 0.996224 0.632617 0.8134129999999999 1.0000\n Al Al12 1.0 0.813413 0.9962240000000001 0.632617 1.0000\n V V1 1.0 0.6971739999999998 0.697174 0.697174 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Al12VNo\n_chemical_formula_sum \"Mg16 Al12 V1 No1\"\n_cell_length_a 9.00457005\n_cell_length_b 9.004570050000002\n_cell_length_c 9.00456959\n_cell_angle_alpha 108.85703769\n_cell_angle_beta 108.85703769\n_cell_angle_gamma 108.85703914999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.005812 0.005812000000000001 0.005812 1.0000\n Mg Mg2 1.0 0.995056 0.3463529999999998 0.9950559999999998 1.0000\n Mg Mg3 1.0 0.6809209999999999 0.28398699999999993 0.6809209999999999 1.0000\n Mg Mg4 1.0 0.4085099999999999 0.7079679999999999 0.40851 1.0000\n Mg Mg5 1.0 0.315978 0.9982180000000002 0.598831 1.0000\n Mg Mg6 1.0 0.40850999999999993 0.40850999999999993 0.7079679999999999 1.0000\n Mg Mg7 1.0 0.998218 0.598831 0.315978 1.0000\n Mg Mg8 1.0 0.995056 0.995056 0.346353 1.0000\n Mg Mg9 1.0 0.28398699999999993 0.680921 0.6809209999999999 1.0000\n Mg Mg10 1.0 0.5988310000000001 0.31597800000000015 0.998218 1.0000\n Mg Mg11 1.0 0.998218 0.315978 0.598831 1.0000\n Mg Mg12 1.0 0.680921 0.680921 0.283987 1.0000\n Mg Mg13 1.0 0.34635299999999986 0.9950559999999998 0.9950559999999998 1.0000\n Mg Mg14 1.0 0.315978 0.5988310000000001 0.998218 1.0000\n Mg Mg15 1.0 0.7079679999999998 0.40851 0.40851 1.0000\n Mg Mg16 1.0 0.598831 0.9982180000000002 0.315978 1.0000\n Al Al1 1.0 0.360684 0.172464 0.360684 1.0000\n Al Al2 1.0 0.18642199999999987 0.81251 0.186422 1.0000\n Al Al3 1.0 0.632617 0.9962240000000001 0.8134129999999999 1.0000\n Al Al4 1.0 0.8134130000000002 0.632617 0.996224 1.0000\n Al Al5 1.0 0.172464 0.360684 0.360684 1.0000\n Al Al6 1.0 0.632617 0.813413 0.996224 1.0000\n Al Al7 1.0 0.81251 0.186422 0.186422 1.0000\n Al Al8 1.0 0.18642200000000003 0.186422 0.81251 1.0000\n Al Al9 1.0 0.996224 0.813413 0.632617 1.0000\n Al Al10 1.0 0.36068399999999995 0.3606839999999999 0.17246399999999995 1.0000\n Al Al11 1.0 0.996224 0.632617 0.8134129999999999 1.0000\n Al Al12 1.0 0.813413 0.9962240000000001 0.632617 1.0000\n V V1 1.0 0.6971739999999998 0.697174 0.697174 1.0000\n No No1 1.0 0.9329117499999999 0.556008775 0.3367977 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "469d1a98-cbca-4dc3-abae-8c3eb1bf3fe6", "mp_id": "mp-770394", "action_prompt": "Insert a Mc atom in the line between atoms at indices 34 and 41, and the inserted atom must be 2.29 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Fe4P4C4O28\n_chemical_formula_sum \"Na10 Fe4 P4 C4 O28\"\n_cell_length_a 6.68731\n_cell_length_b 8.97397999\n_cell_length_c 10.46054342\n_cell_angle_alpha 90.26436813999999\n_cell_angle_beta 90.25765964\n_cell_angle_gamma 90.59874483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.73197 0.9253 0.386374 1.0000\n Na Na2 1.0 0.739273 0.9105540000000001 0.8760940000000002 1.0000\n Na Na3 1.0 0.996998 0.735331 0.12059500000000002 1.0000\n Na Na4 1.0 0.504426 0.734576 0.12088100000000002 1.0000\n Na Na5 1.0 0.989067 0.7390510000000001 0.629406 1.0000\n Na Na6 1.0 0.010933 0.260949 0.370594 1.0000\n Na Na7 1.0 0.495574 0.265424 0.879119 1.0000\n Na Na8 1.0 0.003001999999999999 0.264669 0.8794050000000001 1.0000\n Na Na9 1.0 0.260727 0.089446 0.12390600000000002 1.0000\n Na Na10 1.0 0.26803 0.0747 0.6136260000000001 1.0000\n Fe Fe1 1.0 0.261856 0.646852 0.398762 1.0000\n Fe Fe2 1.0 0.253467 0.652651 0.8837980000000002 1.0000\n Fe Fe3 1.0 0.746533 0.347349 0.116202 1.0000\n Fe Fe4 1.0 0.7381439999999998 0.353148 0.6012380000000002 1.0000\n P P1 1.0 0.753352 0.5851280000000001 0.35544 1.0000\n P P2 1.0 0.7521879999999999 0.576464 0.852208 1.0000\n P P3 1.0 0.24781199999999995 0.4235360000000001 0.14779200000000003 1.0000\n P P4 1.0 0.24664799999999992 0.414872 0.64456 1.0000\n C C1 1.0 0.24019299999999993 0.92844 0.36303 1.0000\n C C2 1.0 0.24537699999999996 0.9454179999999999 0.8668550000000002 1.0000\n C C3 1.0 0.754623 0.054582000000000006 0.133145 1.0000\n C C4 1.0 0.7598069999999998 0.07156 0.63697 1.0000\n O O1 1.0 0.752277 0.910523 0.14234 1.0000\n O O2 1.0 0.771473 0.931779 0.649278 1.0000\n O O3 1.0 0.243203 0.864382 0.47530200000000006 1.0000\n O O4 1.0 0.255906 0.8828900000000001 0.979674 1.0000\n O O5 1.0 0.253883 0.835289 0.265466 1.0000\n O O6 1.0 0.23614799999999997 0.862499 0.7653320000000001 1.0000\n O O7 1.0 0.938884 0.682631 0.395013 1.0000\n O O8 1.0 0.561997 0.676828 0.38669 1.0000\n O O9 1.0 0.9361090000000001 0.678648 0.8811800000000002 1.0000\n O O10 1.0 0.569129 0.674079 0.8840870000000002 1.0000\n O O11 1.0 0.246714 0.570702 0.072147 1.0000\n O O12 1.0 0.244454 0.565763 0.572288 1.0000\n O O13 1.0 0.757367 0.555424 0.20996200000000004 1.0000\n O O14 1.0 0.758738 0.532619 0.705624 1.0000\n O O15 1.0 0.24126199999999995 0.467381 0.294376 1.0000\n O O16 1.0 0.242633 0.444576 0.790038 1.0000\n O O17 1.0 0.7555459999999998 0.434237 0.42771200000000004 1.0000\n O O18 1.0 0.7532859999999998 0.429298 0.927853 1.0000\n O O19 1.0 0.430871 0.325921 0.115913 1.0000\n O O20 1.0 0.063891 0.321352 0.11882 1.0000\n O O21 1.0 0.438003 0.323172 0.6133100000000001 1.0000\n O O22 1.0 0.061115999999999976 0.317369 0.6049870000000002 1.0000\n O O23 1.0 0.7638519999999998 0.137501 0.23466800000000002 1.0000\n O O24 1.0 0.7461169999999999 0.164711 0.734534 1.0000\n O O25 1.0 0.7440939999999999 0.11711 0.020326 1.0000\n O O26 1.0 0.756797 0.135618 0.524698 1.0000\n O O27 1.0 0.228527 0.068221 0.350722 1.0000\n O O28 1.0 0.24772299999999994 0.089477 0.8576600000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Fe4P4C4O28Mc\n_chemical_formula_sum \"Na10 Fe4 P4 C4 O28 Mc1\"\n_cell_length_a 6.68731\n_cell_length_b 8.97397999\n_cell_length_c 10.46054342\n_cell_angle_alpha 90.26436813999999\n_cell_angle_beta 90.25765964\n_cell_angle_gamma 90.59874483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.73197 0.9253 0.386374 1.0000\n Na Na2 1.0 0.739273 0.9105540000000001 0.8760940000000002 1.0000\n Na Na3 1.0 0.996998 0.735331 0.12059500000000002 1.0000\n Na Na4 1.0 0.504426 0.734576 0.12088100000000002 1.0000\n Na Na5 1.0 0.989067 0.7390510000000001 0.629406 1.0000\n Na Na6 1.0 0.010933 0.260949 0.370594 1.0000\n Na Na7 1.0 0.495574 0.265424 0.879119 1.0000\n Na Na8 1.0 0.003001999999999999 0.264669 0.8794050000000001 1.0000\n Na Na9 1.0 0.260727 0.089446 0.12390600000000002 1.0000\n Na Na10 1.0 0.26803 0.0747 0.6136260000000001 1.0000\n Fe Fe1 1.0 0.261856 0.646852 0.398762 1.0000\n Fe Fe2 1.0 0.253467 0.652651 0.8837980000000002 1.0000\n Fe Fe3 1.0 0.746533 0.347349 0.116202 1.0000\n Fe Fe4 1.0 0.7381439999999998 0.353148 0.6012380000000002 1.0000\n P P1 1.0 0.753352 0.5851280000000001 0.35544 1.0000\n P P2 1.0 0.7521879999999999 0.576464 0.852208 1.0000\n P P3 1.0 0.24781199999999995 0.4235360000000001 0.14779200000000003 1.0000\n P P4 1.0 0.24664799999999992 0.414872 0.64456 1.0000\n C C1 1.0 0.24019299999999993 0.92844 0.36303 1.0000\n C C2 1.0 0.24537699999999996 0.9454179999999999 0.8668550000000002 1.0000\n C C3 1.0 0.754623 0.054582000000000006 0.133145 1.0000\n C C4 1.0 0.7598069999999998 0.07156 0.63697 1.0000\n O O1 1.0 0.752277 0.910523 0.14234 1.0000\n O O2 1.0 0.771473 0.931779 0.649278 1.0000\n O O3 1.0 0.243203 0.864382 0.47530200000000006 1.0000\n O O4 1.0 0.255906 0.8828900000000001 0.979674 1.0000\n O O5 1.0 0.253883 0.835289 0.265466 1.0000\n O O6 1.0 0.23614799999999997 0.862499 0.7653320000000001 1.0000\n O O7 1.0 0.938884 0.682631 0.395013 1.0000\n O O8 1.0 0.561997 0.676828 0.38669 1.0000\n O O9 1.0 0.9361090000000001 0.678648 0.8811800000000002 1.0000\n O O10 1.0 0.569129 0.674079 0.8840870000000002 1.0000\n O O11 1.0 0.246714 0.570702 0.072147 1.0000\n O O12 1.0 0.244454 0.565763 0.572288 1.0000\n O O13 1.0 0.757367 0.555424 0.20996200000000004 1.0000\n O O14 1.0 0.758738 0.532619 0.705624 1.0000\n O O15 1.0 0.24126199999999995 0.467381 0.294376 1.0000\n O O16 1.0 0.242633 0.444576 0.790038 1.0000\n O O17 1.0 0.7555459999999998 0.434237 0.42771200000000004 1.0000\n O O18 1.0 0.7532859999999998 0.429298 0.927853 1.0000\n O O19 1.0 0.430871 0.325921 0.115913 1.0000\n O O20 1.0 0.063891 0.321352 0.11882 1.0000\n O O21 1.0 0.438003 0.323172 0.6133100000000001 1.0000\n O O22 1.0 0.061115999999999976 0.317369 0.6049870000000002 1.0000\n O O23 1.0 0.7638519999999998 0.137501 0.23466800000000002 1.0000\n O O24 1.0 0.7461169999999999 0.164711 0.734534 1.0000\n O O25 1.0 0.7440939999999999 0.11711 0.020326 1.0000\n O O26 1.0 0.756797 0.135618 0.524698 1.0000\n O O27 1.0 0.228527 0.068221 0.350722 1.0000\n O O28 1.0 0.24772299999999994 0.089477 0.8576600000000001 1.0000\n Mc Mc1 1.0 0.449463656 0.45149603200000005 0.169494952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef6d7977-6438-4b92-8f27-1049e24466b8", "mp_id": "mp-975336", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 6, and the inserted atom must be 0.47 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C4S4N4\n_chemical_formula_sum \"K4 C4 S4 N4\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C4S4N4U\n_chemical_formula_sum \"K4 C4 S4 N4 U1\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n U U1 1.0 0.301 0.6977606279999999 0.48834257999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4700504b-8102-446c-b3aa-939b5464b71a", "mp_id": "mp-2460", "action_prompt": "Insert a Pu atom in the line between atoms at indices 14 and 4, and the inserted atom must be 0.55 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er6O9\n_chemical_formula_sum \"Er6 O9\"\n_cell_length_a 3.43167153\n_cell_length_b 7.10234264\n_cell_length_c 8.48446669\n_cell_angle_alpha 99.89320707\n_cell_angle_beta 90.00002786999998\n_cell_angle_gamma 103.97785276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.53295106 0.06572679 0.81342034 1.0000\n Er Er2 1.0 0.4670489400000001 0.9342732100000001 0.1865796600000001 1.0000\n Er Er3 1.0 0.80903089 0.61808198 0.86270294 1.0000\n Er Er4 1.0 0.19096911 0.38191802 0.13729706 1.0000\n Er Er5 1.0 0.86495239 0.72991472 0.51269673 1.0000\n Er Er6 1.0 0.13504761 0.27008528 0.48730327000000007 1.0000\n O O1 1.0 0.70618439 0.4123886 0.62354018 1.0000\n O O2 1.0 0.29381561 0.5876114 0.37645982 1.0000\n O O3 1.0 0.97049527 0.94118203 0.34332549 1.0000\n O O4 1.0 0.02950473000000001 0.058818970000000026 0.6566745100000001 1.0000\n O O5 1.0 0.67457634 0.34916369 0.9693159 1.0000\n O O6 1.0 0.32542366 0.65083631 0.0306841 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n O O8 1.0 0.37238146 0.7448834200000001 0.71811652 1.0000\n O O9 1.0 0.62761854 0.25511658000000004 0.2818834800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er6O9Pu\n_chemical_formula_sum \"Er6 O9 Pu1\"\n_cell_length_a 3.43167153\n_cell_length_b 7.10234264\n_cell_length_c 8.48446669\n_cell_angle_alpha 99.89320707\n_cell_angle_beta 90.00002786999998\n_cell_angle_gamma 103.97785276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.53295106 0.06572679 0.81342034 1.0000\n Er Er2 1.0 0.4670489400000001 0.9342732100000001 0.1865796600000001 1.0000\n Er Er3 1.0 0.80903089 0.61808198 0.86270294 1.0000\n Er Er4 1.0 0.19096911 0.38191802 0.13729706 1.0000\n Er Er5 1.0 0.86495239 0.72991472 0.51269673 1.0000\n Er Er6 1.0 0.13504761 0.27008528 0.48730327000000007 1.0000\n O O1 1.0 0.70618439 0.4123886 0.62354018 1.0000\n O O2 1.0 0.29381561 0.5876114 0.37645982 1.0000\n O O3 1.0 0.97049527 0.94118203 0.34332549 1.0000\n O O4 1.0 0.02950473000000001 0.058818970000000026 0.6566745100000001 1.0000\n O O5 1.0 0.67457634 0.34916369 0.9693159 1.0000\n O O6 1.0 0.32542366 0.65083631 0.0306841 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n O O8 1.0 0.37238146 0.7448834200000001 0.71811652 1.0000\n O O9 1.0 0.62761854 0.25511658000000004 0.2818834800000002 1.0000\n Pu Pu1 1.0 0.6651172882999999 0.33013468612 0.31835197350000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43b052d9-5f89-49a8-9891-910991d8642f", "mp_id": "mp-4584", "action_prompt": "Insert a Nh atom in the line between atoms at indices 11 and 0, and the inserted atom must be 1.63 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl6B2O6\n_chemical_formula_sum \"Tl6 B2 O6\"\n_cell_length_a 9.28345655\n_cell_length_b 9.28345696\n_cell_length_c 3.76205605\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.70075114 0.64753216 0.7500000000000003 1.0000\n Tl Tl2 1.0 0.053218979999999964 0.70075114 0.25 1.0000\n Tl Tl3 1.0 0.6475321600000001 0.94678102 0.25 1.0000\n Tl Tl4 1.0 0.35246784 0.05321898 0.7500000000000003 1.0000\n Tl Tl5 1.0 0.9467810200000001 0.29924886 0.7500000000000003 1.0000\n Tl Tl6 1.0 0.29924886 0.35246784 0.25 1.0000\n B B1 1.0 0.3333330000000001 0.666667 0.7500000000000003 1.0000\n B B2 1.0 0.6666670000000001 0.333333 0.25 1.0000\n O O1 1.0 0.4321192300000001 0.83853971 0.7500000000000003 1.0000\n O O2 1.0 0.59357953 0.43211923 0.25 1.0000\n O O3 1.0 0.8385397099999999 0.40642047 0.25 1.0000\n O O4 1.0 0.16146029 0.59357953 0.7500000000000003 1.0000\n O O5 1.0 0.56788077 0.16146029 0.25 1.0000\n O O6 1.0 0.40642047 0.56788077 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl6B2O6Nh\n_chemical_formula_sum \"Tl6 B2 O6 Nh1\"\n_cell_length_a 9.28345655\n_cell_length_b 9.28345696\n_cell_length_c 3.76205605\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.70075114 0.64753216 0.7500000000000003 1.0000\n Tl Tl2 1.0 0.053218979999999964 0.70075114 0.25 1.0000\n Tl Tl3 1.0 0.6475321600000001 0.94678102 0.25 1.0000\n Tl Tl4 1.0 0.35246784 0.05321898 0.7500000000000003 1.0000\n Tl Tl5 1.0 0.9467810200000001 0.29924886 0.7500000000000003 1.0000\n Tl Tl6 1.0 0.29924886 0.35246784 0.25 1.0000\n B B1 1.0 0.3333330000000001 0.666667 0.7500000000000003 1.0000\n B B2 1.0 0.6666670000000001 0.333333 0.25 1.0000\n O O1 1.0 0.4321192300000001 0.83853971 0.7500000000000003 1.0000\n O O2 1.0 0.59357953 0.43211923 0.25 1.0000\n O O3 1.0 0.8385397099999999 0.40642047 0.25 1.0000\n O O4 1.0 0.16146029 0.59357953 0.7500000000000003 1.0000\n O O5 1.0 0.56788077 0.16146029 0.25 1.0000\n O O6 1.0 0.40642047 0.56788077 0.7500000000000003 1.0000\n Nh Nh1 1.0 0.3458977607000001 0.61203132946 0.7500000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93b75b01-9f30-438b-88a8-86f9b7879a41", "mp_id": "mp-1191148", "action_prompt": "Insert a Cs atom in the line between atoms at indices 2 and 0, and the inserted atom must be 4.12 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Cu4B4O12\n_chemical_formula_sum \"Sr2 Cu4 B4 O12\"\n_cell_length_a 7.28681241\n_cell_length_b 7.28681241\n_cell_length_c 7.286813030000001\n_cell_angle_alpha 102.71824613\n_cell_angle_beta 102.7182562\n_cell_angle_gamma 124.03409063000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.501642 0.501642 0.0 1.0000\n Sr Sr2 1.0 0.001642 0.001642 0.0 1.0000\n Cu Cu1 1.0 0.363303 0.863303 0.731576 1.0000\n Cu Cu2 1.0 0.13172800000000007 0.6317280000000001 0.268424 1.0000\n Cu Cu3 1.0 0.863303 0.131728 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.631728 0.363303 0.49999999999999994 1.0000\n B B1 1.0 0.546325 0.046325000000000026 0.09554200000000004 1.0000\n B B2 1.0 0.950783 0.4507830000000002 0.9044580000000003 1.0000\n B B3 1.0 0.0463250000000001 0.9507830000000003 0.49999999999999994 1.0000\n B B4 1.0 0.450783 0.546325 0.49999999999999994 1.0000\n O O1 1.0 0.336384 0.643701 0.49999999999999994 1.0000\n O O2 1.0 0.14370100000000008 0.8363840000000002 0.49999999999999994 1.0000\n O O3 1.0 0.8363840000000001 0.3363840000000002 0.6926830000000003 1.0000\n O O4 1.0 0.643701 0.14370100000000002 0.30731700000000006 1.0000\n O O5 1.0 0.4002659999999999 0.08220000000000004 0.978399 1.0000\n O O6 1.0 0.103801 0.421867 0.021601 1.0000\n O O7 1.0 0.900266 0.921867 0.31806600000000007 1.0000\n O O8 1.0 0.6038009999999999 0.5821999999999999 0.681934 1.0000\n O O9 1.0 0.42186700000000005 0.4002660000000001 0.31806600000000007 1.0000\n O O10 1.0 0.08220000000000001 0.10380099999999996 0.681934 1.0000\n O O11 1.0 0.5822 0.9002660000000002 0.978399 1.0000\n O O12 1.0 0.9218669999999999 0.6038010000000001 0.021601 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Cu4B4O12Cs\n_chemical_formula_sum \"Sr2 Cu4 B4 O12 Cs1\"\n_cell_length_a 7.28681241\n_cell_length_b 7.28681241\n_cell_length_c 7.286813030000001\n_cell_angle_alpha 102.71824613\n_cell_angle_beta 102.7182562\n_cell_angle_gamma 124.03409063000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.501642 0.501642 0.0 1.0000\n Sr Sr2 1.0 0.001642 0.001642 0.0 1.0000\n Cu Cu1 1.0 0.363303 0.863303 0.731576 1.0000\n Cu Cu2 1.0 0.13172800000000007 0.6317280000000001 0.268424 1.0000\n Cu Cu3 1.0 0.863303 0.131728 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.631728 0.363303 0.49999999999999994 1.0000\n B B1 1.0 0.546325 0.046325000000000026 0.09554200000000004 1.0000\n B B2 1.0 0.950783 0.4507830000000002 0.9044580000000003 1.0000\n B B3 1.0 0.0463250000000001 0.9507830000000003 0.49999999999999994 1.0000\n B B4 1.0 0.450783 0.546325 0.49999999999999994 1.0000\n O O1 1.0 0.336384 0.643701 0.49999999999999994 1.0000\n O O2 1.0 0.14370100000000008 0.8363840000000002 0.49999999999999994 1.0000\n O O3 1.0 0.8363840000000001 0.3363840000000002 0.6926830000000003 1.0000\n O O4 1.0 0.643701 0.14370100000000002 0.30731700000000006 1.0000\n O O5 1.0 0.4002659999999999 0.08220000000000004 0.978399 1.0000\n O O6 1.0 0.103801 0.421867 0.021601 1.0000\n O O7 1.0 0.900266 0.921867 0.31806600000000007 1.0000\n O O8 1.0 0.6038009999999999 0.5821999999999999 0.681934 1.0000\n O O9 1.0 0.42186700000000005 0.4002660000000001 0.31806600000000007 1.0000\n O O10 1.0 0.08220000000000001 0.10380099999999996 0.681934 1.0000\n O O11 1.0 0.5822 0.9002660000000002 0.978399 1.0000\n O O12 1.0 0.9218669999999999 0.6038010000000001 0.021601 1.0000\n Cs Cs1 1.0 0.458895249 0.6133952490000001 0.22605698400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00b90e1f-0ef7-4d19-a8f0-13fbcea4e656", "mp_id": "mp-1199432", "action_prompt": "Insert a Ge atom in the line between atoms at indices 15 and 22, and the inserted atom must be 0.48 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2FeP2H18O18\n_chemical_formula_sum \"Al2 Fe1 P2 H18 O18\"\n_cell_length_a 5.26297988\n_cell_length_b 7.0316164\n_cell_length_c 10.34434355\n_cell_angle_alpha 96.11274837\n_cell_angle_beta 101.34742511\n_cell_angle_gamma 110.46688023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.008817000000000012 0.917137 0.664176 1.0000\n P P2 1.0 0.9911830000000001 0.082863 0.335824 1.0000\n H H1 1.0 0.8374880000000001 0.327176 0.490572 1.0000\n H H2 1.0 0.162512 0.672824 0.509428 1.0000\n H H3 1.0 0.6180260000000001 0.700413 0.330878 1.0000\n H H4 1.0 0.38197400000000004 0.299587 0.669122 1.0000\n H H5 1.0 0.699868 0.511328 0.281894 1.0000\n H H6 1.0 0.300132 0.488672 0.718106 1.0000\n H H7 1.0 0.324735 0.408683 0.089002 1.0000\n H H8 1.0 0.6752650000000001 0.5913170000000001 0.9109980000000001 1.0000\n H H9 1.0 0.18087899999999998 0.39132799999999995 0.936769 1.0000\n H H10 1.0 0.8191210000000002 0.608672 0.063231 1.0000\n H H11 1.0 0.31035500000000016 0.947351 0.205852 1.0000\n H H12 1.0 0.689645 0.05264900000000002 0.794148 1.0000\n H H13 1.0 0.545073 0.009007 0.12634 1.0000\n H H14 1.0 0.4549269999999999 0.990993 0.87366 1.0000\n H H15 1.0 0.07532800000000005 0.649065 0.806483 1.0000\n H H16 1.0 0.9246720000000003 0.350935 0.193517 1.0000\n H H17 1.0 0.896851 0.420468 0.727482 1.0000\n H H18 1.0 0.1031490000000001 0.579532 0.272518 1.0000\n O O1 1.0 0.8062930000000001 0.03427599999999999 0.650888 1.0000\n O O2 1.0 0.19370700000000002 0.965724 0.349112 1.0000\n O O3 1.0 0.8707480000000002 0.700856 0.571071 1.0000\n O O4 1.0 0.12925200000000003 0.299144 0.428929 1.0000\n O O5 1.0 0.08863400000000009 0.8913300000000001 0.812542 1.0000\n O O6 1.0 0.911366 0.10867 0.187458 1.0000\n O O7 1.0 0.718229 0.9571499999999998 0.375477 1.0000\n O O8 1.0 0.28177100000000005 0.04284999999999996 0.624523 1.0000\n O O9 1.0 0.648993 0.291316 0.506763 1.0000\n O O10 1.0 0.3510070000000001 0.708684 0.49323700000000004 1.0000\n O O11 1.0 0.552816 0.545059 0.319327 1.0000\n O O12 1.0 0.4471840000000001 0.454941 0.680673 1.0000\n O O13 1.0 0.25530600000000003 0.3170760000000001 0.001533 1.0000\n O O14 1.0 0.7446940000000003 0.682924 0.9984670000000001 1.0000\n O O15 1.0 0.3388850000000001 0.948334 0.11374200000000001 1.0000\n O O16 1.0 0.661115 0.051666 0.886258 1.0000\n O O17 1.0 0.07051400000000003 0.503619 0.79629 1.0000\n O O18 1.0 0.929486 0.496381 0.20371000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2FeP2H18O18Ge\n_chemical_formula_sum \"Al2 Fe1 P2 H18 O18 Ge1\"\n_cell_length_a 5.26297988\n_cell_length_b 7.0316164\n_cell_length_c 10.34434355\n_cell_angle_alpha 96.11274837\n_cell_angle_beta 101.34742511\n_cell_angle_gamma 110.46688023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.008817000000000012 0.917137 0.664176 1.0000\n P P2 1.0 0.9911830000000001 0.082863 0.335824 1.0000\n H H1 1.0 0.8374880000000001 0.327176 0.490572 1.0000\n H H2 1.0 0.162512 0.672824 0.509428 1.0000\n H H3 1.0 0.6180260000000001 0.700413 0.330878 1.0000\n H H4 1.0 0.38197400000000004 0.299587 0.669122 1.0000\n H H5 1.0 0.699868 0.511328 0.281894 1.0000\n H H6 1.0 0.300132 0.488672 0.718106 1.0000\n H H7 1.0 0.324735 0.408683 0.089002 1.0000\n H H8 1.0 0.6752650000000001 0.5913170000000001 0.9109980000000001 1.0000\n H H9 1.0 0.18087899999999998 0.39132799999999995 0.936769 1.0000\n H H10 1.0 0.8191210000000002 0.608672 0.063231 1.0000\n H H11 1.0 0.31035500000000016 0.947351 0.205852 1.0000\n H H12 1.0 0.689645 0.05264900000000002 0.794148 1.0000\n H H13 1.0 0.545073 0.009007 0.12634 1.0000\n H H14 1.0 0.4549269999999999 0.990993 0.87366 1.0000\n H H15 1.0 0.07532800000000005 0.649065 0.806483 1.0000\n H H16 1.0 0.9246720000000003 0.350935 0.193517 1.0000\n H H17 1.0 0.896851 0.420468 0.727482 1.0000\n H H18 1.0 0.1031490000000001 0.579532 0.272518 1.0000\n O O1 1.0 0.8062930000000001 0.03427599999999999 0.650888 1.0000\n O O2 1.0 0.19370700000000002 0.965724 0.349112 1.0000\n O O3 1.0 0.8707480000000002 0.700856 0.571071 1.0000\n O O4 1.0 0.12925200000000003 0.299144 0.428929 1.0000\n O O5 1.0 0.08863400000000009 0.8913300000000001 0.812542 1.0000\n O O6 1.0 0.911366 0.10867 0.187458 1.0000\n O O7 1.0 0.718229 0.9571499999999998 0.375477 1.0000\n O O8 1.0 0.28177100000000005 0.04284999999999996 0.624523 1.0000\n O O9 1.0 0.648993 0.291316 0.506763 1.0000\n O O10 1.0 0.3510070000000001 0.708684 0.49323700000000004 1.0000\n O O11 1.0 0.552816 0.545059 0.319327 1.0000\n O O12 1.0 0.4471840000000001 0.454941 0.680673 1.0000\n O O13 1.0 0.25530600000000003 0.3170760000000001 0.001533 1.0000\n O O14 1.0 0.7446940000000003 0.682924 0.9984670000000001 1.0000\n O O15 1.0 0.3388850000000001 0.948334 0.11374200000000001 1.0000\n O O16 1.0 0.661115 0.051666 0.886258 1.0000\n O O17 1.0 0.07051400000000003 0.503619 0.79629 1.0000\n O O18 1.0 0.929486 0.496381 0.20371000000000003 1.0000\n Ge Ge1 1.0 0.27326512600000014 0.8815113990000001 0.21778521400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e771c4a-43ab-48e0-9544-31d6d852b81b", "mp_id": "mp-997515", "action_prompt": "Insert a Am atom in the line between atoms at indices 21 and 8, and the inserted atom must be 2.14 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe16O24\n_chemical_formula_sum \"Li2 Fe16 O24\"\n_cell_length_a 5.97719948\n_cell_length_b 5.99319591\n_cell_length_c 13.44468737\n_cell_angle_alpha 103.09989205\n_cell_angle_beta 103.09598309\n_cell_angle_gamma 89.9428753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4550439999999999 0.21127599999999996 0.41617499999999996 1.0000\n Li Li2 1.0 0.45850899999999983 0.20941799999999985 0.9166999999999996 1.0000\n Fe Fe1 1.0 0.996613 0.9929070000000001 0.9975069999999999 1.0000\n Fe Fe2 1.0 0.7853719999999998 0.532225 0.08042099999999996 1.0000\n Fe Fe3 1.0 0.290598 0.534924 0.07954899999999997 1.0000\n Fe Fe4 1.0 0.5795 0.084983 0.16368599999999997 1.0000\n Fe Fe5 1.0 0.13482 0.8792380000000001 0.254294 1.0000\n Fe Fe6 1.0 0.13458099999999998 0.37243500000000007 0.25234699999999993 1.0000\n Fe Fe7 1.0 0.6739690000000002 0.6686880000000002 0.338387 1.0000\n Fe Fe8 1.0 0.963958 0.20980000000000001 0.416676 1.0000\n Fe Fe9 1.0 0.24836900000000003 0.747412 0.499576 1.0000\n Fe Fe10 1.0 0.783325 0.038552000000000024 0.580829 1.0000\n Fe Fe11 1.0 0.787191 0.543127 0.582915 1.0000\n Fe Fe12 1.0 0.336221 0.33092 0.667319 1.0000\n Fe Fe13 1.0 0.6272069999999998 0.8815629999999999 0.7535519999999999 1.0000\n Fe Fe14 1.0 0.12597899999999992 0.8808260000000001 0.751635 1.0000\n Fe Fe15 1.0 0.9189699999999998 0.42122199999999993 0.8346699999999999 1.0000\n Fe Fe16 1.0 0.4539699999999998 0.7059159999999999 0.9160339999999998 1.0000\n O O1 1.0 0.54828 0.306941 0.083183 1.0000\n O O2 1.0 0.544345 0.778367 0.07641399999999998 1.0000\n O O3 1.0 0.038579999999999996 0.302585 0.08683199999999999 1.0000\n O O4 1.0 0.03935700000000002 0.7808300000000002 0.08947999999999999 1.0000\n O O5 1.0 0.887803 0.621932 0.243502 1.0000\n O O6 1.0 0.363647 0.6257610000000003 0.251489 1.0000\n O O7 1.0 0.356728 0.12259200000000002 0.245497 1.0000\n O O8 1.0 0.8868230000000002 0.127143 0.253569 1.0000\n O O9 1.0 0.190926 0.973718 0.407314 1.0000\n O O10 1.0 0.19106199999999993 0.43376999999999993 0.40509499999999987 1.0000\n O O11 1.0 0.7205930000000002 0.9715130000000001 0.426371 1.0000\n O O12 1.0 0.722785 0.459771 0.427841 1.0000\n O O13 1.0 0.563702 0.294037 0.586842 1.0000\n O O14 1.0 0.026823999999999973 0.29143100000000005 0.5808519999999999 1.0000\n O O15 1.0 0.024803999999999948 0.8021070000000001 0.5995119999999999 1.0000\n O O16 1.0 0.565338 0.7951960000000001 0.5922049999999999 1.0000\n O O17 1.0 0.8774880000000002 0.641228 0.7464769999999997 1.0000\n O O18 1.0 0.8757949999999999 0.10743799999999996 0.7472479999999999 1.0000\n O O19 1.0 0.374638 0.644744 0.753867 1.0000\n O O20 1.0 0.36904500000000007 0.09837800000000008 0.745343 1.0000\n O O21 1.0 0.21184300000000003 0.9440989999999999 0.9055809999999999 1.0000\n O O22 1.0 0.69723 0.942786 0.907295 1.0000\n O O23 1.0 0.6995049999999999 0.47055500000000006 0.9217799999999997 1.0000\n O O24 1.0 0.21866399999999994 0.4676439999999999 0.9141409999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe16O24Am\n_chemical_formula_sum \"Li2 Fe16 O24 Am1\"\n_cell_length_a 5.97719948\n_cell_length_b 5.99319591\n_cell_length_c 13.44468737\n_cell_angle_alpha 103.09989205\n_cell_angle_beta 103.09598309\n_cell_angle_gamma 89.9428753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4550439999999999 0.21127599999999996 0.41617499999999996 1.0000\n Li Li2 1.0 0.45850899999999983 0.20941799999999985 0.9166999999999996 1.0000\n Fe Fe1 1.0 0.996613 0.9929070000000001 0.9975069999999999 1.0000\n Fe Fe2 1.0 0.7853719999999998 0.532225 0.08042099999999996 1.0000\n Fe Fe3 1.0 0.290598 0.534924 0.07954899999999997 1.0000\n Fe Fe4 1.0 0.5795 0.084983 0.16368599999999997 1.0000\n Fe Fe5 1.0 0.13482 0.8792380000000001 0.254294 1.0000\n Fe Fe6 1.0 0.13458099999999998 0.37243500000000007 0.25234699999999993 1.0000\n Fe Fe7 1.0 0.6739690000000002 0.6686880000000002 0.338387 1.0000\n Fe Fe8 1.0 0.963958 0.20980000000000001 0.416676 1.0000\n Fe Fe9 1.0 0.24836900000000003 0.747412 0.499576 1.0000\n Fe Fe10 1.0 0.783325 0.038552000000000024 0.580829 1.0000\n Fe Fe11 1.0 0.787191 0.543127 0.582915 1.0000\n Fe Fe12 1.0 0.336221 0.33092 0.667319 1.0000\n Fe Fe13 1.0 0.6272069999999998 0.8815629999999999 0.7535519999999999 1.0000\n Fe Fe14 1.0 0.12597899999999992 0.8808260000000001 0.751635 1.0000\n Fe Fe15 1.0 0.9189699999999998 0.42122199999999993 0.8346699999999999 1.0000\n Fe Fe16 1.0 0.4539699999999998 0.7059159999999999 0.9160339999999998 1.0000\n O O1 1.0 0.54828 0.306941 0.083183 1.0000\n O O2 1.0 0.544345 0.778367 0.07641399999999998 1.0000\n O O3 1.0 0.038579999999999996 0.302585 0.08683199999999999 1.0000\n O O4 1.0 0.03935700000000002 0.7808300000000002 0.08947999999999999 1.0000\n O O5 1.0 0.887803 0.621932 0.243502 1.0000\n O O6 1.0 0.363647 0.6257610000000003 0.251489 1.0000\n O O7 1.0 0.356728 0.12259200000000002 0.245497 1.0000\n O O8 1.0 0.8868230000000002 0.127143 0.253569 1.0000\n O O9 1.0 0.190926 0.973718 0.407314 1.0000\n O O10 1.0 0.19106199999999993 0.43376999999999993 0.40509499999999987 1.0000\n O O11 1.0 0.7205930000000002 0.9715130000000001 0.426371 1.0000\n O O12 1.0 0.722785 0.459771 0.427841 1.0000\n O O13 1.0 0.563702 0.294037 0.586842 1.0000\n O O14 1.0 0.026823999999999973 0.29143100000000005 0.5808519999999999 1.0000\n O O15 1.0 0.024803999999999948 0.8021070000000001 0.5995119999999999 1.0000\n O O16 1.0 0.565338 0.7951960000000001 0.5922049999999999 1.0000\n O O17 1.0 0.8774880000000002 0.641228 0.7464769999999997 1.0000\n O O18 1.0 0.8757949999999999 0.10743799999999996 0.7472479999999999 1.0000\n O O19 1.0 0.374638 0.644744 0.753867 1.0000\n O O20 1.0 0.36904500000000007 0.09837800000000008 0.745343 1.0000\n O O21 1.0 0.21184300000000003 0.9440989999999999 0.9055809999999999 1.0000\n O O22 1.0 0.69723 0.942786 0.907295 1.0000\n O O23 1.0 0.6995049999999999 0.47055500000000006 0.9217799999999997 1.0000\n O O24 1.0 0.21866399999999994 0.4676439999999999 0.9141409999999998 1.0000\n Am Am1 1.0 0.33318235600000007 0.7289082540000003 0.204723941 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c698522f-5fb7-41e9-b21e-dcbcd2cb755d", "mp_id": "mp-753980", "action_prompt": "Insert a B atom in the line between atoms at indices 5 and 7, and the inserted atom must be 3.31 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2TeWO12\n_chemical_formula_sum \"Li4 Mn2 Te1 W1 O12\"\n_cell_length_a 5.32417188\n_cell_length_b 10.649467770000001\n_cell_length_c 9.35588624\n_cell_angle_alpha 28.504502290000026\n_cell_angle_beta 51.72611864\n_cell_angle_gamma 57.026944220000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.290593 0.005901000000000002 0.278851 1.0000\n Li Li2 1.0 0.28106699999999984 0.4944029999999999 0.2928740000000002 1.0000\n Li Li3 1.0 0.7824830000000002 0.9982619999999999 0.78909 1.0000\n Li Li4 1.0 0.7883580000000002 0.501249 0.782799 1.0000\n Mn Mn1 1.0 0.500491 0.0006859999999999692 0.500999 1.0000\n Mn Mn2 1.0 0.50285 0.499129 0.501476 1.0000\n Te Te1 1.0 0.00046800000000008955 0.501357 0.9993279999999999 1.0000\n W W1 1.0 0.0018869999999999258 0.9989360000000002 0.002215 1.0000\n O O1 1.0 0.37712499999999954 0.30302 0.11985600000000002 1.0000\n O O2 1.0 0.24088000000000004 0.11493499999999998 0.630734 1.0000\n O O3 1.0 0.13258899999999993 0.31551100000000004 0.73404 1.0000\n O O4 1.0 0.8727839999999999 0.19870300000000005 0.226602 1.0000\n O O5 1.0 0.367032 0.802774 0.132878 1.0000\n O O6 1.0 0.729473 0.370762 0.378325 1.0000\n O O7 1.0 0.23147800000000013 0.6280009999999999 0.620601 1.0000\n O O8 1.0 0.631293 0.1870650000000001 0.862111 1.0000\n O O9 1.0 0.12011900000000014 0.823117 0.732799 1.0000\n O O10 1.0 0.863669 0.691943 0.244563 1.0000\n O O11 1.0 0.735829 0.883617 0.365927 1.0000\n O O12 1.0 0.620733 0.6806279999999998 0.8751350000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2TeWO12B\n_chemical_formula_sum \"Li4 Mn2 Te1 W1 O12 B1\"\n_cell_length_a 5.32417188\n_cell_length_b 10.649467770000001\n_cell_length_c 9.35588624\n_cell_angle_alpha 28.504502290000026\n_cell_angle_beta 51.72611864\n_cell_angle_gamma 57.026944220000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.290593 0.005901000000000002 0.278851 1.0000\n Li Li2 1.0 0.28106699999999984 0.4944029999999999 0.2928740000000002 1.0000\n Li Li3 1.0 0.7824830000000002 0.9982619999999999 0.78909 1.0000\n Li Li4 1.0 0.7883580000000002 0.501249 0.782799 1.0000\n Mn Mn1 1.0 0.500491 0.0006859999999999692 0.500999 1.0000\n Mn Mn2 1.0 0.50285 0.499129 0.501476 1.0000\n Te Te1 1.0 0.00046800000000008955 0.501357 0.9993279999999999 1.0000\n W W1 1.0 0.0018869999999999258 0.9989360000000002 0.002215 1.0000\n O O1 1.0 0.37712499999999954 0.30302 0.11985600000000002 1.0000\n O O2 1.0 0.24088000000000004 0.11493499999999998 0.630734 1.0000\n O O3 1.0 0.13258899999999993 0.31551100000000004 0.73404 1.0000\n O O4 1.0 0.8727839999999999 0.19870300000000005 0.226602 1.0000\n O O5 1.0 0.367032 0.802774 0.132878 1.0000\n O O6 1.0 0.729473 0.370762 0.378325 1.0000\n O O7 1.0 0.23147800000000013 0.6280009999999999 0.620601 1.0000\n O O8 1.0 0.631293 0.1870650000000001 0.862111 1.0000\n O O9 1.0 0.12011900000000014 0.823117 0.732799 1.0000\n O O10 1.0 0.863669 0.691943 0.244563 1.0000\n O O11 1.0 0.735829 0.883617 0.365927 1.0000\n O O12 1.0 0.620733 0.6806279999999998 0.8751350000000003 1.0000\n B B1 1.0 0.0529852259999999 0.9479556859999999 0.05313962200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9c70d44-7932-43ff-9590-f983e9d4dab6", "mp_id": "mp-1022964", "action_prompt": "Insert a Zn atom in the line between atoms at indices 6 and 5, and the inserted atom must be 0.46 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Mg12Cu2\n_chemical_formula_sum \"Y2 Mg12 Cu2\"\n_cell_length_a 4.954655\n_cell_length_b 6.058748\n_cell_length_c 12.047795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.0 0.188472 1.0000\n Y Y2 1.0 0.49999999999999994 0.49999999999999994 0.6884719999999999 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.24922799999999998 0.43462699999999993 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.750772 0.43462699999999993 1.0000\n Mg Mg3 1.0 0.0 0.745675 0.079758 1.0000\n Mg Mg4 1.0 0.0 0.254325 0.079758 1.0000\n Mg Mg5 1.0 0.0 0.0 0.346235 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.303 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.749228 0.934627 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.250772 0.934627 1.0000\n Mg Mg9 1.0 0.0 0.245675 0.579758 1.0000\n Mg Mg10 1.0 0.0 0.754325 0.579758 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.846235 1.0000\n Mg Mg12 1.0 0.0 0.0 0.803 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.13352 1.0000\n Cu Cu2 1.0 0.49999999999999994 0.0 0.63352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Mg12Cu2Zn\n_chemical_formula_sum \"Y2 Mg12 Cu2 Zn1\"\n_cell_length_a 4.954655\n_cell_length_b 6.058748\n_cell_length_c 12.047795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.0 0.188472 1.0000\n Y Y2 1.0 0.49999999999999994 0.49999999999999994 0.6884719999999999 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.24922799999999998 0.43462699999999993 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.750772 0.43462699999999993 1.0000\n Mg Mg3 1.0 0.0 0.745675 0.079758 1.0000\n Mg Mg4 1.0 0.0 0.254325 0.079758 1.0000\n Mg Mg5 1.0 0.0 0.0 0.346235 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.303 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.749228 0.934627 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.250772 0.934627 1.0000\n Mg Mg9 1.0 0.0 0.245675 0.579758 1.0000\n Mg Mg10 1.0 0.0 0.754325 0.579758 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.846235 1.0000\n Mg Mg12 1.0 0.0 0.0 0.803 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.13352 1.0000\n Cu Cu2 1.0 0.49999999999999994 0.0 0.63352 1.0000\n Zn Zn1 1.0 0.0 0.032807925 0.311859467 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "352b9aef-bd19-41b6-8708-ad45888d22f2", "mp_id": "mp-1214614", "action_prompt": "Insert a Ag atom in the line between atoms at indices 35 and 20, and the inserted atom must be 2.87 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ga6Ge40\n_chemical_formula_sum \"Ba8 Ga6 Ge40\"\n_cell_length_a 11.04858372\n_cell_length_b 11.04858372\n_cell_length_c 11.04858372\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Ba Ba5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ba Ba6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Ba Ba7 1.0 0.0 0.0 0.0 1.0000\n Ba Ba8 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ga Ga3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Ga Ga5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ga Ga6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge1 1.0 0.0 0.11861497 0.30861844 1.0000\n Ge Ge2 1.0 0.0 0.8813850299999999 0.6913815599999998 1.0000\n Ge Ge3 1.0 0.0 0.8813850299999999 0.30861844 1.0000\n Ge Ge4 1.0 0.0 0.11861497 0.6913815599999998 1.0000\n Ge Ge5 1.0 0.30861844 0.0 0.11861497 1.0000\n Ge Ge6 1.0 0.61861497 0.4999999999999999 0.19138155999999998 1.0000\n Ge Ge7 1.0 0.6913815599999998 0.0 0.8813850299999999 1.0000\n Ge Ge8 1.0 0.38138503 0.4999999999999999 0.80861844 1.0000\n Ge Ge9 1.0 0.30861844 0.0 0.8813850299999999 1.0000\n Ge Ge10 1.0 0.38138503 0.4999999999999999 0.19138155999999998 1.0000\n Ge Ge11 1.0 0.6913815599999998 0.0 0.11861497 1.0000\n Ge Ge12 1.0 0.61861497 0.4999999999999999 0.80861844 1.0000\n Ge Ge13 1.0 0.11861497 0.30861844 0.0 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.80861844 0.38138503 1.0000\n Ge Ge15 1.0 0.8813850299999999 0.6913815599999998 0.0 1.0000\n Ge Ge16 1.0 0.4999999999999999 0.19138155999999998 0.61861497 1.0000\n Ge Ge17 1.0 0.11861497 0.6913815599999998 0.0 1.0000\n Ge Ge18 1.0 0.4999999999999999 0.19138155999999998 0.38138503 1.0000\n Ge Ge19 1.0 0.8813850299999999 0.30861844 0.0 1.0000\n Ge Ge20 1.0 0.4999999999999999 0.80861844 0.61861497 1.0000\n Ge Ge21 1.0 0.19138155999999998 0.61861497 0.4999999999999999 1.0000\n Ge Ge22 1.0 0.80861844 0.38138503 0.4999999999999999 1.0000\n Ge Ge23 1.0 0.19138155999999998 0.38138503 0.4999999999999999 1.0000\n Ge Ge24 1.0 0.80861844 0.61861497 0.4999999999999999 1.0000\n Ge Ge25 1.0 0.18456116 0.18456116 0.18456116 1.0000\n Ge Ge26 1.0 0.81543884 0.81543884 0.81543884 1.0000\n Ge Ge27 1.0 0.81543884 0.81543884 0.18456116 1.0000\n Ge Ge28 1.0 0.81543884 0.18456116 0.81543884 1.0000\n Ge Ge29 1.0 0.6845611599999999 0.6845611599999999 0.31543884 1.0000\n Ge Ge30 1.0 0.18456116 0.18456116 0.81543884 1.0000\n Ge Ge31 1.0 0.18456116 0.81543884 0.18456116 1.0000\n Ge Ge32 1.0 0.31543884 0.31543884 0.6845611599999999 1.0000\n Ge Ge33 1.0 0.18456116 0.81543884 0.81543884 1.0000\n Ge Ge34 1.0 0.31543884 0.31543884 0.31543884 1.0000\n Ge Ge35 1.0 0.81543884 0.18456116 0.18456116 1.0000\n Ge Ge36 1.0 0.6845611599999999 0.6845611599999999 0.6845611599999999 1.0000\n Ge Ge37 1.0 0.6845611599999999 0.31543884 0.6845611599999999 1.0000\n Ge Ge38 1.0 0.31543884 0.6845611599999999 0.31543884 1.0000\n Ge Ge39 1.0 0.31543884 0.6845611599999999 0.6845611599999999 1.0000\n Ge Ge40 1.0 0.6845611599999999 0.31543884 0.31543884 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ga6Ge40Ag\n_chemical_formula_sum \"Ba8 Ga6 Ge40 Ag1\"\n_cell_length_a 11.04858372\n_cell_length_b 11.04858372\n_cell_length_c 11.04858372\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Ba Ba5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ba Ba6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Ba Ba7 1.0 0.0 0.0 0.0 1.0000\n Ba Ba8 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ga Ga3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.0 0.75 0.4999999999999999 1.0000\n Ga Ga5 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ga Ga6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge1 1.0 0.0 0.11861497 0.30861844 1.0000\n Ge Ge2 1.0 0.0 0.8813850299999999 0.6913815599999998 1.0000\n Ge Ge3 1.0 0.0 0.8813850299999999 0.30861844 1.0000\n Ge Ge4 1.0 0.0 0.11861497 0.6913815599999998 1.0000\n Ge Ge5 1.0 0.30861844 0.0 0.11861497 1.0000\n Ge Ge6 1.0 0.61861497 0.4999999999999999 0.19138155999999998 1.0000\n Ge Ge7 1.0 0.6913815599999998 0.0 0.8813850299999999 1.0000\n Ge Ge8 1.0 0.38138503 0.4999999999999999 0.80861844 1.0000\n Ge Ge9 1.0 0.30861844 0.0 0.8813850299999999 1.0000\n Ge Ge10 1.0 0.38138503 0.4999999999999999 0.19138155999999998 1.0000\n Ge Ge11 1.0 0.6913815599999998 0.0 0.11861497 1.0000\n Ge Ge12 1.0 0.61861497 0.4999999999999999 0.80861844 1.0000\n Ge Ge13 1.0 0.11861497 0.30861844 0.0 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.80861844 0.38138503 1.0000\n Ge Ge15 1.0 0.8813850299999999 0.6913815599999998 0.0 1.0000\n Ge Ge16 1.0 0.4999999999999999 0.19138155999999998 0.61861497 1.0000\n Ge Ge17 1.0 0.11861497 0.6913815599999998 0.0 1.0000\n Ge Ge18 1.0 0.4999999999999999 0.19138155999999998 0.38138503 1.0000\n Ge Ge19 1.0 0.8813850299999999 0.30861844 0.0 1.0000\n Ge Ge20 1.0 0.4999999999999999 0.80861844 0.61861497 1.0000\n Ge Ge21 1.0 0.19138155999999998 0.61861497 0.4999999999999999 1.0000\n Ge Ge22 1.0 0.80861844 0.38138503 0.4999999999999999 1.0000\n Ge Ge23 1.0 0.19138155999999998 0.38138503 0.4999999999999999 1.0000\n Ge Ge24 1.0 0.80861844 0.61861497 0.4999999999999999 1.0000\n Ge Ge25 1.0 0.18456116 0.18456116 0.18456116 1.0000\n Ge Ge26 1.0 0.81543884 0.81543884 0.81543884 1.0000\n Ge Ge27 1.0 0.81543884 0.81543884 0.18456116 1.0000\n Ge Ge28 1.0 0.81543884 0.18456116 0.81543884 1.0000\n Ge Ge29 1.0 0.6845611599999999 0.6845611599999999 0.31543884 1.0000\n Ge Ge30 1.0 0.18456116 0.18456116 0.81543884 1.0000\n Ge Ge31 1.0 0.18456116 0.81543884 0.18456116 1.0000\n Ge Ge32 1.0 0.31543884 0.31543884 0.6845611599999999 1.0000\n Ge Ge33 1.0 0.18456116 0.81543884 0.81543884 1.0000\n Ge Ge34 1.0 0.31543884 0.31543884 0.31543884 1.0000\n Ge Ge35 1.0 0.81543884 0.18456116 0.18456116 1.0000\n Ge Ge36 1.0 0.6845611599999999 0.6845611599999999 0.6845611599999999 1.0000\n Ge Ge37 1.0 0.6845611599999999 0.31543884 0.6845611599999999 1.0000\n Ge Ge38 1.0 0.31543884 0.6845611599999999 0.31543884 1.0000\n Ge Ge39 1.0 0.31543884 0.6845611599999999 0.6845611599999999 1.0000\n Ge Ge40 1.0 0.6845611599999999 0.31543884 0.31543884 1.0000\n Ag Ag1 1.0 0.7535171064 0.20213406590000002 0.6792509640999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eed25f25-1d58-4fc3-a866-41e964f25073", "mp_id": "mp-2713621", "action_prompt": "Insert a Lu atom in the line between atoms at indices 35 and 68, and the inserted atom must be 7.50 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48Lu\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48 Lu1\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n Lu Lu1 1.0 0.7331143660599999 0.36000715554 0.7514608696800003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfb7c318-00d5-4ae2-836e-96d339f9eaa5", "mp_id": "mp-1359845", "action_prompt": "Insert a Cr atom in the line between atoms at indices 33 and 0, and the inserted atom must be 2.63 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28\n_chemical_formula_sum \"Ca2 Cu4 P8 O28\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cu4P8O28Cr\n_chemical_formula_sum \"Ca2 Cu4 P8 O28 Cr1\"\n_cell_length_a 5.418871\n_cell_length_b 7.99159957\n_cell_length_c 12.87680247\n_cell_angle_alpha 90.19229106\n_cell_angle_beta 93.55514976\n_cell_angle_gamma 90.21367313\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7050769999999998 0.684415 0.730679 1.0000\n Ca Ca2 1.0 0.294923 0.315585 0.269321 1.0000\n Cu Cu1 1.0 0.27421899999999994 0.3590579999999998 0.619359 1.0000\n Cu Cu2 1.0 0.23415099999999994 0.8604829999999999 0.8788039999999999 1.0000\n Cu Cu3 1.0 0.725781 0.640942 0.380641 1.0000\n Cu Cu4 1.0 0.765849 0.13951699999999992 0.121196 1.0000\n P P1 1.0 0.81472 0.303307 0.48743599999999987 1.0000\n P P2 1.0 0.6902569999999999 0.8009669999999997 0.011584 1.0000\n P P3 1.0 0.18528 0.6966929999999997 0.512564 1.0000\n P P4 1.0 0.30974299999999994 0.1990329999999999 0.9884159999999997 1.0000\n P P5 1.0 0.26471399999999995 0.9703019999999997 0.667315 1.0000\n P P6 1.0 0.22950499999999996 0.4738669999999998 0.830147 1.0000\n P P7 1.0 0.7352859999999999 0.02969799999999999 0.332685 1.0000\n P P8 1.0 0.770495 0.526133 0.16985299999999998 1.0000\n O O1 1.0 0.700283 0.32427999999999985 0.589062 1.0000\n O O2 1.0 0.803889 0.7980159999999996 0.907835 1.0000\n O O3 1.0 0.29971699999999996 0.67572 0.410938 1.0000\n O O4 1.0 0.196111 0.2019839999999999 0.09216499999999998 1.0000\n O O5 1.0 0.594513 0.16377999999999993 0.992676 1.0000\n O O6 1.0 0.8987609999999999 0.66317 0.513376 1.0000\n O O7 1.0 0.40548699999999993 0.8362199999999996 0.007324 1.0000\n O O8 1.0 0.10123899999999998 0.33683 0.48662399999999995 1.0000\n O O9 1.0 0.9627929999999996 0.47962899999999986 0.793977 1.0000\n O O10 1.0 0.529459 0.9434919999999997 0.7042929999999998 1.0000\n O O11 1.0 0.03720699999999999 0.520371 0.206023 1.0000\n O O12 1.0 0.470541 0.05650799999999998 0.295707 1.0000\n O O13 1.0 0.27262599999999987 0.38655599999999984 0.9412609999999999 1.0000\n O O14 1.0 0.216977 0.8879889999999997 0.552539 1.0000\n O O15 1.0 0.727374 0.6134439999999997 0.058739 1.0000\n O O16 1.0 0.783023 0.11201099999999996 0.447461 1.0000\n O O17 1.0 0.645364 0.349899 0.15589199999999998 1.0000\n O O18 1.0 0.834961 0.8510939999999997 0.344361 1.0000\n O O19 1.0 0.354636 0.650101 0.844108 1.0000\n O O20 1.0 0.16503899999999996 0.148906 0.655639 1.0000\n O O21 1.0 0.6838519999999999 0.404686 0.395101 1.0000\n O O22 1.0 0.816859 0.9113619999999997 0.09835799999999999 1.0000\n O O23 1.0 0.316148 0.595314 0.604899 1.0000\n O O24 1.0 0.18314099999999997 0.08863799999999995 0.9016419999999999 1.0000\n O O25 1.0 0.91811 0.12228799999999995 0.261805 1.0000\n O O26 1.0 0.5908209999999999 0.6142749999999997 0.242591 1.0000\n O O27 1.0 0.08188999999999996 0.877712 0.7381949999999999 1.0000\n O O28 1.0 0.40917899999999996 0.385725 0.757409 1.0000\n Cr Cr1 1.0 0.4366781139999998 0.41826702699999996 0.6933841199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "154995b9-e071-432b-8704-e723ed0dc257", "mp_id": "mp-1189731", "action_prompt": "Insert a Bk atom in the line between atoms at indices 9 and 15, and the inserted atom must be 3.76 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4Br12O4\n_chemical_formula_sum \"P4 Br12 O4\"\n_cell_length_a 6.564227\n_cell_length_b 10.251911\n_cell_length_c 10.600444\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.11531500000000001 0.811673 0.7549009999999999 1.0000\n P P2 1.0 0.884685 0.18832700000000002 0.254901 1.0000\n P P3 1.0 0.615315 0.688327 0.254901 1.0000\n P P4 1.0 0.384685 0.311673 0.7549009999999999 1.0000\n Br Br1 1.0 0.3181830000000001 0.840889 0.591465 1.0000\n Br Br2 1.0 0.6818170000000001 0.159111 0.091465 1.0000\n Br Br3 1.0 0.818183 0.659111 0.091465 1.0000\n Br Br4 1.0 0.181817 0.340889 0.591465 1.0000\n Br Br5 1.0 0.8983790000000003 0.975299 0.7501 1.0000\n Br Br6 1.0 0.101621 0.024701 0.2501 1.0000\n Br Br7 1.0 0.3983790000000001 0.5247010000000001 0.2501 1.0000\n Br Br8 1.0 0.601621 0.475299 0.7501 1.0000\n Br Br9 1.0 0.310009 0.8486960000000001 0.9204739999999999 1.0000\n Br Br10 1.0 0.6899910000000001 0.151304 0.420474 1.0000\n Br Br11 1.0 0.810009 0.6513040000000001 0.420474 1.0000\n Br Br12 1.0 0.189991 0.34869600000000006 0.9204739999999999 1.0000\n O O1 1.0 0.014302 0.683086 0.75646 1.0000\n O O2 1.0 0.985698 0.3169140000000001 0.25646 1.0000\n O O3 1.0 0.514302 0.816914 0.25646 1.0000\n O O4 1.0 0.485698 0.18308600000000003 0.75646 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4Br12O4Bk\n_chemical_formula_sum \"P4 Br12 O4 Bk1\"\n_cell_length_a 6.564227\n_cell_length_b 10.251911\n_cell_length_c 10.600444\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.11531500000000001 0.811673 0.7549009999999999 1.0000\n P P2 1.0 0.884685 0.18832700000000002 0.254901 1.0000\n P P3 1.0 0.615315 0.688327 0.254901 1.0000\n P P4 1.0 0.384685 0.311673 0.7549009999999999 1.0000\n Br Br1 1.0 0.3181830000000001 0.840889 0.591465 1.0000\n Br Br2 1.0 0.6818170000000001 0.159111 0.091465 1.0000\n Br Br3 1.0 0.818183 0.659111 0.091465 1.0000\n Br Br4 1.0 0.181817 0.340889 0.591465 1.0000\n Br Br5 1.0 0.8983790000000003 0.975299 0.7501 1.0000\n Br Br6 1.0 0.101621 0.024701 0.2501 1.0000\n Br Br7 1.0 0.3983790000000001 0.5247010000000001 0.2501 1.0000\n Br Br8 1.0 0.601621 0.475299 0.7501 1.0000\n Br Br9 1.0 0.310009 0.8486960000000001 0.9204739999999999 1.0000\n Br Br10 1.0 0.6899910000000001 0.151304 0.420474 1.0000\n Br Br11 1.0 0.810009 0.6513040000000001 0.420474 1.0000\n Br Br12 1.0 0.189991 0.34869600000000006 0.9204739999999999 1.0000\n O O1 1.0 0.014302 0.683086 0.75646 1.0000\n O O2 1.0 0.985698 0.3169140000000001 0.25646 1.0000\n O O3 1.0 0.514302 0.816914 0.25646 1.0000\n O O4 1.0 0.485698 0.18308600000000003 0.75646 1.0000\n Bk Bk1 1.0 0.14386185999999998 0.17957061000000005 0.5705387719999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d0ece8f-2da6-4c4c-ac31-09bcc0663770", "mp_id": "mp-545404", "action_prompt": "Insert a Hs atom in the line between atoms at indices 9 and 10, and the inserted atom must be 4.49 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrGd2Al2O7\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrGd2Al2O7Hs\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7 Hs1\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n Hs Hs1 1.0 0.5698937600000002 0.5698937599999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6adeb143-d88a-4107-85af-dd357250fe6c", "mp_id": "mp-1200624", "action_prompt": "Insert a Tl atom in the line between atoms at indices 15 and 33, and the inserted atom must be 5.81 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4V6P8O40\n_chemical_formula_sum \"K4 V6 P8 O40\"\n_cell_length_a 6.274862\n_cell_length_b 11.23261801\n_cell_length_c 12.8555442\n_cell_angle_alpha 106.62234945\n_cell_angle_beta 103.09919050000002\n_cell_angle_gamma 95.97454928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4355339999999999 0.224049 0.570901 1.0000\n K K2 1.0 0.5644659999999999 0.775951 0.42909899999999995 1.0000\n K K3 1.0 0.190416 0.09725799999999996 0.22123499999999993 1.0000\n K K4 1.0 0.809584 0.902742 0.7787649999999999 1.0000\n V V1 1.0 0.38769599999999993 0.16998199999999997 0.8424549999999998 1.0000\n V V2 1.0 0.612304 0.8300180000000001 0.157545 1.0000\n V V3 1.0 0.6664350000000001 0.389625 0.3710959999999999 1.0000\n V V4 1.0 0.3335650000000001 0.610375 0.628904 1.0000\n V V5 1.0 0.034221000000000015 0.38830500000000007 0.093883 1.0000\n V V6 1.0 0.9657789999999998 0.6116949999999999 0.9061169999999998 1.0000\n P P1 1.0 0.17818599999999996 0.447685 0.3655499999999999 1.0000\n P P2 1.0 0.821814 0.552315 0.63445 1.0000\n P P3 1.0 0.8878269999999997 0.2328369999999999 0.8318609999999997 1.0000\n P P4 1.0 0.11217299999999998 0.767163 0.16813899999999998 1.0000\n P P5 1.0 0.529772 0.343846 0.101907 1.0000\n P P6 1.0 0.470228 0.656154 0.898093 1.0000\n P P7 1.0 0.7789569999999999 0.086866 0.401059 1.0000\n P P8 1.0 0.221043 0.913134 0.598941 1.0000\n O O1 1.0 0.354067 0.35991100000000004 0.37368499999999993 1.0000\n O O2 1.0 0.6459329999999999 0.640089 0.626315 1.0000\n O O3 1.0 0.962114 0.36999499999999996 0.36957 1.0000\n O O4 1.0 0.03788599999999994 0.630005 0.6304299999999999 1.0000\n O O5 1.0 0.6835749999999998 0.533235 0.3702519999999999 1.0000\n O O6 1.0 0.316425 0.466765 0.629748 1.0000\n O O7 1.0 0.6236649999999999 0.17537299999999997 0.36843299999999995 1.0000\n O O8 1.0 0.376335 0.824627 0.631567 1.0000\n O O9 1.0 0.561162 0.30446499999999993 0.21034799999999995 1.0000\n O O10 1.0 0.438838 0.695535 0.789652 1.0000\n O O11 1.0 0.745673 0.426282 0.535338 1.0000\n O O12 1.0 0.25432699999999986 0.5737179999999998 0.46466199999999985 1.0000\n O O13 1.0 0.07916500000000004 0.154052 0.847196 1.0000\n O O14 1.0 0.920835 0.845948 0.15280399999999997 1.0000\n O O15 1.0 0.6893499999999999 0.1458839999999999 0.8459419999999997 1.0000\n O O16 1.0 0.31065 0.854116 0.15405799999999997 1.0000\n O O17 1.0 0.4023539999999999 0.3007029999999999 0.8128639999999998 1.0000\n O O18 1.0 0.597646 0.699297 0.187136 1.0000\n O O19 1.0 0.3064829999999998 0.9795409999999998 0.8469699999999997 1.0000\n O O20 1.0 0.693517 0.02045899999999999 0.15302999999999997 1.0000\n O O21 1.0 0.292192 0.048362999999999996 0.693157 1.0000\n O O22 1.0 0.707808 0.951637 0.306843 1.0000\n O O23 1.0 0.4700059999999999 0.21814399999999998 0.003486 1.0000\n O O24 1.0 0.529994 0.781856 0.996514 1.0000\n O O25 1.0 0.9501489999999999 0.361143 0.9358559999999998 1.0000\n O O26 1.0 0.049851 0.638857 0.064144 1.0000\n O O27 1.0 0.14153699999999997 0.4784709999999999 0.254296 1.0000\n O O28 1.0 0.858463 0.521529 0.745704 1.0000\n O O29 1.0 0.7455639999999999 0.425399 0.102759 1.0000\n O O30 1.0 0.25443600000000005 0.574601 0.897241 1.0000\n O O31 1.0 0.0069559999999999934 0.244687 0.094205 1.0000\n O O32 1.0 0.993044 0.7553129999999998 0.9057949999999998 1.0000\n O O33 1.0 0.340607 0.42144 0.09180899999999999 1.0000\n O O34 1.0 0.6593929999999999 0.5785599999999999 0.9081909999999996 1.0000\n O O35 1.0 0.8412169999999998 0.260421 0.723171 1.0000\n O O36 1.0 0.15878299999999995 0.739579 0.27682899999999994 1.0000\n O O37 1.0 0.7410169999999999 0.05840399999999995 0.506722 1.0000\n O O38 1.0 0.2589829999999998 0.9415959999999999 0.4932779999999999 1.0000\n O O39 1.0 0.024128999999999907 0.13565799999999997 0.4181429999999999 1.0000\n O O40 1.0 0.9758709999999999 0.8643419999999999 0.581857 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4V6P8O40Tl\n_chemical_formula_sum \"K4 V6 P8 O40 Tl1\"\n_cell_length_a 6.274862\n_cell_length_b 11.23261801\n_cell_length_c 12.8555442\n_cell_angle_alpha 106.62234945\n_cell_angle_beta 103.09919050000002\n_cell_angle_gamma 95.97454928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4355339999999999 0.224049 0.570901 1.0000\n K K2 1.0 0.5644659999999999 0.775951 0.42909899999999995 1.0000\n K K3 1.0 0.190416 0.09725799999999996 0.22123499999999993 1.0000\n K K4 1.0 0.809584 0.902742 0.7787649999999999 1.0000\n V V1 1.0 0.38769599999999993 0.16998199999999997 0.8424549999999998 1.0000\n V V2 1.0 0.612304 0.8300180000000001 0.157545 1.0000\n V V3 1.0 0.6664350000000001 0.389625 0.3710959999999999 1.0000\n V V4 1.0 0.3335650000000001 0.610375 0.628904 1.0000\n V V5 1.0 0.034221000000000015 0.38830500000000007 0.093883 1.0000\n V V6 1.0 0.9657789999999998 0.6116949999999999 0.9061169999999998 1.0000\n P P1 1.0 0.17818599999999996 0.447685 0.3655499999999999 1.0000\n P P2 1.0 0.821814 0.552315 0.63445 1.0000\n P P3 1.0 0.8878269999999997 0.2328369999999999 0.8318609999999997 1.0000\n P P4 1.0 0.11217299999999998 0.767163 0.16813899999999998 1.0000\n P P5 1.0 0.529772 0.343846 0.101907 1.0000\n P P6 1.0 0.470228 0.656154 0.898093 1.0000\n P P7 1.0 0.7789569999999999 0.086866 0.401059 1.0000\n P P8 1.0 0.221043 0.913134 0.598941 1.0000\n O O1 1.0 0.354067 0.35991100000000004 0.37368499999999993 1.0000\n O O2 1.0 0.6459329999999999 0.640089 0.626315 1.0000\n O O3 1.0 0.962114 0.36999499999999996 0.36957 1.0000\n O O4 1.0 0.03788599999999994 0.630005 0.6304299999999999 1.0000\n O O5 1.0 0.6835749999999998 0.533235 0.3702519999999999 1.0000\n O O6 1.0 0.316425 0.466765 0.629748 1.0000\n O O7 1.0 0.6236649999999999 0.17537299999999997 0.36843299999999995 1.0000\n O O8 1.0 0.376335 0.824627 0.631567 1.0000\n O O9 1.0 0.561162 0.30446499999999993 0.21034799999999995 1.0000\n O O10 1.0 0.438838 0.695535 0.789652 1.0000\n O O11 1.0 0.745673 0.426282 0.535338 1.0000\n O O12 1.0 0.25432699999999986 0.5737179999999998 0.46466199999999985 1.0000\n O O13 1.0 0.07916500000000004 0.154052 0.847196 1.0000\n O O14 1.0 0.920835 0.845948 0.15280399999999997 1.0000\n O O15 1.0 0.6893499999999999 0.1458839999999999 0.8459419999999997 1.0000\n O O16 1.0 0.31065 0.854116 0.15405799999999997 1.0000\n O O17 1.0 0.4023539999999999 0.3007029999999999 0.8128639999999998 1.0000\n O O18 1.0 0.597646 0.699297 0.187136 1.0000\n O O19 1.0 0.3064829999999998 0.9795409999999998 0.8469699999999997 1.0000\n O O20 1.0 0.693517 0.02045899999999999 0.15302999999999997 1.0000\n O O21 1.0 0.292192 0.048362999999999996 0.693157 1.0000\n O O22 1.0 0.707808 0.951637 0.306843 1.0000\n O O23 1.0 0.4700059999999999 0.21814399999999998 0.003486 1.0000\n O O24 1.0 0.529994 0.781856 0.996514 1.0000\n O O25 1.0 0.9501489999999999 0.361143 0.9358559999999998 1.0000\n O O26 1.0 0.049851 0.638857 0.064144 1.0000\n O O27 1.0 0.14153699999999997 0.4784709999999999 0.254296 1.0000\n O O28 1.0 0.858463 0.521529 0.745704 1.0000\n O O29 1.0 0.7455639999999999 0.425399 0.102759 1.0000\n O O30 1.0 0.25443600000000005 0.574601 0.897241 1.0000\n O O31 1.0 0.0069559999999999934 0.244687 0.094205 1.0000\n O O32 1.0 0.993044 0.7553129999999998 0.9057949999999998 1.0000\n O O33 1.0 0.340607 0.42144 0.09180899999999999 1.0000\n O O34 1.0 0.6593929999999999 0.5785599999999999 0.9081909999999996 1.0000\n O O35 1.0 0.8412169999999998 0.260421 0.723171 1.0000\n O O36 1.0 0.15878299999999995 0.739579 0.27682899999999994 1.0000\n O O37 1.0 0.7410169999999999 0.05840399999999995 0.506722 1.0000\n O O38 1.0 0.2589829999999998 0.9415959999999999 0.4932779999999999 1.0000\n O O39 1.0 0.024128999999999907 0.13565799999999997 0.4181429999999999 1.0000\n O O40 1.0 0.9758709999999999 0.8643419999999999 0.581857 1.0000\n Tl Tl1 1.0 0.38006642999999996 0.76800253 0.477713225 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c1dafd4-ef7a-43bb-be6a-7b653fe25fbe", "mp_id": "mp-630329", "action_prompt": "Insert a Og atom in the line between atoms at indices 3 and 11, and the inserted atom must be 5.82 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb8Se8O24\n_chemical_formula_sum \"Pb8 Se8 O24\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb8Se8O24Og\n_chemical_formula_sum \"Pb8 Se8 O24 Og1\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n Og Og1 1.0 0.03738034163999999 0.3950309914399999 0.35762592631999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "949673ac-c204-4f9e-9790-780a869c2110", "mp_id": "mp-1174059", "action_prompt": "Insert a Ag atom in the line between atoms at indices 15 and 3, and the inserted atom must be 13.42 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5MnCo2O8\n_chemical_formula_sum \"Li5 Mn1 Co2 O8\"\n_cell_length_a 9.75348313\n_cell_length_b 9.75348313\n_cell_length_c 5.094650180000001\n_cell_angle_alpha 86.21867935\n_cell_angle_beta 86.21867935\n_cell_angle_gamma 17.041642740000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.376825 0.3768250000000001 0.874042 1.0000\n Li Li2 1.0 0.6231750000000005 0.623175 0.125958 1.0000\n Li Li3 1.0 0.879501 0.8795010000000001 0.382909 1.0000\n Li Li4 1.0 0.120499 0.120499 0.617091 1.0000\n Li Li5 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.2498199999999999 0.24982000000000004 0.250469 1.0000\n Co Co2 1.0 0.7501799999999997 0.7501800000000002 0.749531 1.0000\n O O1 1.0 0.5553039999999998 0.5553040000000001 0.8333300000000001 1.0000\n O O2 1.0 0.806561 0.8065610000000001 0.068297 1.0000\n O O3 1.0 0.05832199999999997 0.058322000000000006 0.287255 1.0000\n O O4 1.0 0.3076189999999999 0.307619 0.564318 1.0000\n O O5 1.0 0.19343899999999997 0.19343900000000003 0.9317029999999998 1.0000\n O O6 1.0 0.4446960000000001 0.444696 0.16667 1.0000\n O O7 1.0 0.6923809999999999 0.6923810000000001 0.43568199999999996 1.0000\n O O8 1.0 0.9416779999999998 0.9416780000000002 0.712745 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5MnCo2O8Ag\n_chemical_formula_sum \"Li5 Mn1 Co2 O8 Ag1\"\n_cell_length_a 9.75348313\n_cell_length_b 9.75348313\n_cell_length_c 5.094650180000001\n_cell_angle_alpha 86.21867935\n_cell_angle_beta 86.21867935\n_cell_angle_gamma 17.041642740000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.376825 0.3768250000000001 0.874042 1.0000\n Li Li2 1.0 0.6231750000000005 0.623175 0.125958 1.0000\n Li Li3 1.0 0.879501 0.8795010000000001 0.382909 1.0000\n Li Li4 1.0 0.120499 0.120499 0.617091 1.0000\n Li Li5 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.2498199999999999 0.24982000000000004 0.250469 1.0000\n Co Co2 1.0 0.7501799999999997 0.7501800000000002 0.749531 1.0000\n O O1 1.0 0.5553039999999998 0.5553040000000001 0.8333300000000001 1.0000\n O O2 1.0 0.806561 0.8065610000000001 0.068297 1.0000\n O O3 1.0 0.05832199999999997 0.058322000000000006 0.287255 1.0000\n O O4 1.0 0.3076189999999999 0.307619 0.564318 1.0000\n O O5 1.0 0.19343899999999997 0.19343900000000003 0.9317029999999998 1.0000\n O O6 1.0 0.4446960000000001 0.444696 0.16667 1.0000\n O O7 1.0 0.6923809999999999 0.6923810000000001 0.43568199999999996 1.0000\n O O8 1.0 0.9416779999999998 0.9416780000000002 0.712745 1.0000\n Ag Ag1 1.0 0.24778174499999997 0.2477817450000001 0.63191737 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8aad7aac-50b8-472a-a6ea-72542a6c44a6", "mp_id": "mp-1190647", "action_prompt": "Insert a Ds atom in the line between atoms at indices 1 and 20, and the inserted atom must be 3.13 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6F16\n_chemical_formula_sum \"Ge6 F16\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6F16Ds\n_chemical_formula_sum \"Ge6 F16 Ds1\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n Ds Ds1 1.0 0.7518175529599999 0.33710685688 0.27384514064000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1b3261e-bc6f-431f-a730-d245754fca75", "mp_id": "mp-753124", "action_prompt": "Insert a Fm atom in the line between atoms at indices 17 and 7, and the inserted atom must be 1.01 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba5Bi3O11\n_chemical_formula_sum \"Ba5 Bi3 O11\"\n_cell_length_a 6.28351456\n_cell_length_b 6.2835145599999995\n_cell_length_c 9.235104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.03880228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9885380000000001 0.543035 0.77189 1.0000\n Ba Ba2 1.0 0.9885380000000001 0.543035 0.22811000000000003 1.0000\n Ba Ba3 1.0 0.98149 0.01851 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.456965 0.011462 0.77189 1.0000\n Ba Ba5 1.0 0.456965 0.011462 0.22811000000000003 1.0000\n Bi Bi1 1.0 0.982301 0.017699 0.0 1.0000\n Bi Bi2 1.0 0.4900950000000001 0.5099049999999999 0.0 1.0000\n Bi Bi3 1.0 0.4955930000000001 0.504407 0.49999999999999994 1.0000\n O O1 1.0 0.23141500000000007 0.7685849999999997 0.0 1.0000\n O O2 1.0 0.24326200000000006 0.24426099999999995 0.0 1.0000\n O O3 1.0 0.7557390000000002 0.7567379999999999 0.0 1.0000\n O O4 1.0 0.9890050000000002 0.010995 0.7678790000000002 1.0000\n O O5 1.0 0.25939100000000004 0.740609 0.49999999999999994 1.0000\n O O6 1.0 0.491773 0.508227 0.749692 1.0000\n O O7 1.0 0.742886 0.257114 0.0 1.0000\n O O8 1.0 0.829305 0.605738 0.49999999999999994 1.0000\n O O9 1.0 0.394262 0.170695 0.49999999999999994 1.0000\n O O10 1.0 0.491773 0.508227 0.250308 1.0000\n O O11 1.0 0.9890050000000002 0.010995 0.232121 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba5Bi3O11Fm\n_chemical_formula_sum \"Ba5 Bi3 O11 Fm1\"\n_cell_length_a 6.28351456\n_cell_length_b 6.2835145599999995\n_cell_length_c 9.235104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.03880228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9885380000000001 0.543035 0.77189 1.0000\n Ba Ba2 1.0 0.9885380000000001 0.543035 0.22811000000000003 1.0000\n Ba Ba3 1.0 0.98149 0.01851 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.456965 0.011462 0.77189 1.0000\n Ba Ba5 1.0 0.456965 0.011462 0.22811000000000003 1.0000\n Bi Bi1 1.0 0.982301 0.017699 0.0 1.0000\n Bi Bi2 1.0 0.4900950000000001 0.5099049999999999 0.0 1.0000\n Bi Bi3 1.0 0.4955930000000001 0.504407 0.49999999999999994 1.0000\n O O1 1.0 0.23141500000000007 0.7685849999999997 0.0 1.0000\n O O2 1.0 0.24326200000000006 0.24426099999999995 0.0 1.0000\n O O3 1.0 0.7557390000000002 0.7567379999999999 0.0 1.0000\n O O4 1.0 0.9890050000000002 0.010995 0.7678790000000002 1.0000\n O O5 1.0 0.25939100000000004 0.740609 0.49999999999999994 1.0000\n O O6 1.0 0.491773 0.508227 0.749692 1.0000\n O O7 1.0 0.742886 0.257114 0.0 1.0000\n O O8 1.0 0.829305 0.605738 0.49999999999999994 1.0000\n O O9 1.0 0.394262 0.170695 0.49999999999999994 1.0000\n O O10 1.0 0.491773 0.508227 0.250308 1.0000\n O O11 1.0 0.9890050000000002 0.010995 0.232121 1.0000\n Fm Fm1 1.0 0.4934461600000001 0.50655384 0.35967309599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c5f58af-90ac-43f1-82d1-3aa79b9e56b0", "mp_id": "mp-1196133", "action_prompt": "Insert a Cu atom in the line between atoms at indices 1 and 8, and the inserted atom must be 12.59 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8P4Cl44O4\n_chemical_formula_sum \"U8 P4 Cl44 O4\"\n_cell_length_a 8.517192\n_cell_length_b 8.615967\n_cell_length_c 23.59655\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.220462 0.147285 1.0000\n U U2 1.0 0.25 0.720462 0.352715 1.0000\n U U3 1.0 0.75 0.779538 0.852715 1.0000\n U U4 1.0 0.75 0.279538 0.647285 1.0000\n U U5 1.0 0.25 0.278077 0.713215 1.0000\n U U6 1.0 0.25 0.778077 0.786785 1.0000\n U U7 1.0 0.75 0.721923 0.286785 1.0000\n U U8 1.0 0.75 0.221923 0.213215 1.0000\n P P1 1.0 0.25 0.282589 0.9857570000000002 1.0000\n P P2 1.0 0.25 0.782589 0.514243 1.0000\n P P3 1.0 0.75 0.717411 0.014243000000000002 1.0000\n P P4 1.0 0.75 0.217411 0.48575700000000005 1.0000\n Cl Cl1 1.0 0.063665 0.211664 0.942745 1.0000\n Cl Cl2 1.0 0.436335 0.711664 0.557255 1.0000\n Cl Cl3 1.0 0.563665 0.788336 0.057255 1.0000\n Cl Cl4 1.0 0.9363350000000004 0.288336 0.442745 1.0000\n Cl Cl5 1.0 0.9363350000000004 0.788336 0.057255 1.0000\n Cl Cl6 1.0 0.563665 0.288336 0.442745 1.0000\n Cl Cl7 1.0 0.436335 0.211664 0.942745 1.0000\n Cl Cl8 1.0 0.063665 0.711664 0.557255 1.0000\n Cl Cl9 1.0 0.5571660000000003 0.2798 0.743361 1.0000\n Cl Cl10 1.0 0.9428340000000001 0.7798 0.7566390000000001 1.0000\n Cl Cl11 1.0 0.057166 0.7202 0.256639 1.0000\n Cl Cl12 1.0 0.44283400000000017 0.2202 0.243361 1.0000\n Cl Cl13 1.0 0.44283400000000017 0.7202 0.256639 1.0000\n Cl Cl14 1.0 0.057166 0.2202 0.243361 1.0000\n Cl Cl15 1.0 0.9428340000000001 0.2798 0.743361 1.0000\n Cl Cl16 1.0 0.5571660000000003 0.7798 0.7566390000000001 1.0000\n Cl Cl17 1.0 0.05952 0.284287 0.614174 1.0000\n Cl Cl18 1.0 0.44048 0.784287 0.885826 1.0000\n Cl Cl19 1.0 0.5595200000000004 0.715713 0.38582600000000006 1.0000\n Cl Cl20 1.0 0.94048 0.215713 0.11417400000000003 1.0000\n Cl Cl21 1.0 0.94048 0.715713 0.38582600000000006 1.0000\n Cl Cl22 1.0 0.5595200000000004 0.215713 0.11417400000000003 1.0000\n Cl Cl23 1.0 0.44048 0.284287 0.614174 1.0000\n Cl Cl24 1.0 0.05952 0.784287 0.885826 1.0000\n Cl Cl25 1.0 0.25 0.01272 0.519371 1.0000\n Cl Cl26 1.0 0.25 0.51272 0.9806290000000001 1.0000\n Cl Cl27 1.0 0.75 0.98728 0.480629 1.0000\n Cl Cl28 1.0 0.75 0.48728 0.019371 1.0000\n Cl Cl29 1.0 0.25 0.010884 0.35980700000000004 1.0000\n Cl Cl30 1.0 0.25 0.510884 0.140193 1.0000\n Cl Cl31 1.0 0.75 0.989116 0.640193 1.0000\n Cl Cl32 1.0 0.75 0.489116 0.859807 1.0000\n Cl Cl33 1.0 0.25 0.08538 0.812138 1.0000\n Cl Cl34 1.0 0.25 0.58538 0.687862 1.0000\n Cl Cl35 1.0 0.75 0.91462 0.18786200000000006 1.0000\n Cl Cl36 1.0 0.75 0.41462 0.312138 1.0000\n Cl Cl37 1.0 0.25 0.428095 0.361533 1.0000\n Cl Cl38 1.0 0.25 0.928095 0.138467 1.0000\n Cl Cl39 1.0 0.75 0.571905 0.638467 1.0000\n Cl Cl40 1.0 0.75 0.071905 0.8615330000000001 1.0000\n Cl Cl41 1.0 0.25 0.47169700000000003 0.81525 1.0000\n Cl Cl42 1.0 0.25 0.9716970000000001 0.68475 1.0000\n Cl Cl43 1.0 0.75 0.528303 0.18475 1.0000\n Cl Cl44 1.0 0.75 0.028303 0.31525 1.0000\n O O1 1.0 0.25 0.725105 0.454534 1.0000\n O O2 1.0 0.25 0.225105 0.045466 1.0000\n O O3 1.0 0.75 0.274895 0.545466 1.0000\n O O4 1.0 0.75 0.774895 0.9545340000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8P4Cl44O4Cu\n_chemical_formula_sum \"U8 P4 Cl44 O4 Cu1\"\n_cell_length_a 8.517192\n_cell_length_b 8.615967\n_cell_length_c 23.59655\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.220462 0.147285 1.0000\n U U2 1.0 0.25 0.720462 0.352715 1.0000\n U U3 1.0 0.75 0.779538 0.852715 1.0000\n U U4 1.0 0.75 0.279538 0.647285 1.0000\n U U5 1.0 0.25 0.278077 0.713215 1.0000\n U U6 1.0 0.25 0.778077 0.786785 1.0000\n U U7 1.0 0.75 0.721923 0.286785 1.0000\n U U8 1.0 0.75 0.221923 0.213215 1.0000\n P P1 1.0 0.25 0.282589 0.9857570000000002 1.0000\n P P2 1.0 0.25 0.782589 0.514243 1.0000\n P P3 1.0 0.75 0.717411 0.014243000000000002 1.0000\n P P4 1.0 0.75 0.217411 0.48575700000000005 1.0000\n Cl Cl1 1.0 0.063665 0.211664 0.942745 1.0000\n Cl Cl2 1.0 0.436335 0.711664 0.557255 1.0000\n Cl Cl3 1.0 0.563665 0.788336 0.057255 1.0000\n Cl Cl4 1.0 0.9363350000000004 0.288336 0.442745 1.0000\n Cl Cl5 1.0 0.9363350000000004 0.788336 0.057255 1.0000\n Cl Cl6 1.0 0.563665 0.288336 0.442745 1.0000\n Cl Cl7 1.0 0.436335 0.211664 0.942745 1.0000\n Cl Cl8 1.0 0.063665 0.711664 0.557255 1.0000\n Cl Cl9 1.0 0.5571660000000003 0.2798 0.743361 1.0000\n Cl Cl10 1.0 0.9428340000000001 0.7798 0.7566390000000001 1.0000\n Cl Cl11 1.0 0.057166 0.7202 0.256639 1.0000\n Cl Cl12 1.0 0.44283400000000017 0.2202 0.243361 1.0000\n Cl Cl13 1.0 0.44283400000000017 0.7202 0.256639 1.0000\n Cl Cl14 1.0 0.057166 0.2202 0.243361 1.0000\n Cl Cl15 1.0 0.9428340000000001 0.2798 0.743361 1.0000\n Cl Cl16 1.0 0.5571660000000003 0.7798 0.7566390000000001 1.0000\n Cl Cl17 1.0 0.05952 0.284287 0.614174 1.0000\n Cl Cl18 1.0 0.44048 0.784287 0.885826 1.0000\n Cl Cl19 1.0 0.5595200000000004 0.715713 0.38582600000000006 1.0000\n Cl Cl20 1.0 0.94048 0.215713 0.11417400000000003 1.0000\n Cl Cl21 1.0 0.94048 0.715713 0.38582600000000006 1.0000\n Cl Cl22 1.0 0.5595200000000004 0.215713 0.11417400000000003 1.0000\n Cl Cl23 1.0 0.44048 0.284287 0.614174 1.0000\n Cl Cl24 1.0 0.05952 0.784287 0.885826 1.0000\n Cl Cl25 1.0 0.25 0.01272 0.519371 1.0000\n Cl Cl26 1.0 0.25 0.51272 0.9806290000000001 1.0000\n Cl Cl27 1.0 0.75 0.98728 0.480629 1.0000\n Cl Cl28 1.0 0.75 0.48728 0.019371 1.0000\n Cl Cl29 1.0 0.25 0.010884 0.35980700000000004 1.0000\n Cl Cl30 1.0 0.25 0.510884 0.140193 1.0000\n Cl Cl31 1.0 0.75 0.989116 0.640193 1.0000\n Cl Cl32 1.0 0.75 0.489116 0.859807 1.0000\n Cl Cl33 1.0 0.25 0.08538 0.812138 1.0000\n Cl Cl34 1.0 0.25 0.58538 0.687862 1.0000\n Cl Cl35 1.0 0.75 0.91462 0.18786200000000006 1.0000\n Cl Cl36 1.0 0.75 0.41462 0.312138 1.0000\n Cl Cl37 1.0 0.25 0.428095 0.361533 1.0000\n Cl Cl38 1.0 0.25 0.928095 0.138467 1.0000\n Cl Cl39 1.0 0.75 0.571905 0.638467 1.0000\n Cl Cl40 1.0 0.75 0.071905 0.8615330000000001 1.0000\n Cl Cl41 1.0 0.25 0.47169700000000003 0.81525 1.0000\n Cl Cl42 1.0 0.25 0.9716970000000001 0.68475 1.0000\n Cl Cl43 1.0 0.75 0.528303 0.18475 1.0000\n Cl Cl44 1.0 0.75 0.028303 0.31525 1.0000\n O O1 1.0 0.25 0.725105 0.454534 1.0000\n O O2 1.0 0.25 0.225105 0.045466 1.0000\n O O3 1.0 0.75 0.274895 0.545466 1.0000\n O O4 1.0 0.75 0.774895 0.9545340000000001 1.0000\n Cu Cu1 1.0 0.25 0.36271975900000003 0.8699103140000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4cebea5-ef79-45db-8904-764e4ff2bfa0", "mp_id": "mp-24402", "action_prompt": "Insert a Po atom in the line between atoms at indices 24 and 28, and the inserted atom must be 1.70 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al4Si4H4O20\n_chemical_formula_sum \"Ca4 Al4 Si4 H4 O20\"\n_cell_length_a 5.751519\n_cell_length_b 7.119977\n_cell_length_c 8.605031\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.469705 0.636306 0.164361 1.0000\n Ca Ca2 1.0 0.9697049999999999 0.863694 0.835639 1.0000\n Ca Ca3 1.0 0.530295 0.136306 0.335639 1.0000\n Ca Ca4 1.0 0.030294999999999996 0.363694 0.6643609999999996 1.0000\n Al Al1 1.0 0.24282699999999996 0.237662 0.005334 1.0000\n Al Al2 1.0 0.742827 0.262338 0.9946659999999999 1.0000\n Al Al3 1.0 0.257173 0.762339 0.505334 1.0000\n Al Al4 1.0 0.757173 0.737661 0.494666 1.0000\n Si Si1 1.0 0.98758 0.379137 0.310186 1.0000\n Si Si2 1.0 0.012419999999999999 0.879137 0.189814 1.0000\n Si Si3 1.0 0.4875799999999999 0.120863 0.689814 1.0000\n Si Si4 1.0 0.51242 0.6208630000000002 0.810186 1.0000\n H H1 1.0 0.479936 0.477162 0.49307399999999996 1.0000\n H H2 1.0 0.9799359999999998 0.022838 0.506926 1.0000\n H H3 1.0 0.520064 0.977162 0.006926 1.0000\n H H4 1.0 0.020064 0.522838 0.993074 1.0000\n O O1 1.0 0.494405 0.604443 0.435795 1.0000\n O O2 1.0 0.9944049999999999 0.895557 0.564205 1.0000\n O O3 1.0 0.505595 0.104443 0.06420499999999998 1.0000\n O O4 1.0 0.005594999999999999 0.395557 0.935795 1.0000\n O O5 1.0 0.758321 0.3864310000000001 0.19291 1.0000\n O O6 1.0 0.258321 0.11356900000000003 0.80709 1.0000\n O O7 1.0 0.241679 0.886431 0.30709 1.0000\n O O8 1.0 0.7416789999999999 0.613569 0.6929099999999997 1.0000\n O O9 1.0 0.4913 0.429993 0.9288009999999997 1.0000\n O O10 1.0 0.9913 0.070007 0.071199 1.0000\n O O11 1.0 0.5087 0.929993 0.571199 1.0000\n O O12 1.0 0.008699999999999998 0.570007 0.4288009999999998 1.0000\n O O13 1.0 0.572192 0.788853 0.932944 1.0000\n O O14 1.0 0.072192 0.711147 0.067056 1.0000\n O O15 1.0 0.427808 0.288853 0.5670559999999998 1.0000\n O O16 1.0 0.927808 0.211147 0.43294399999999983 1.0000\n O O17 1.0 0.267777 0.648622 0.7107029999999996 1.0000\n O O18 1.0 0.767777 0.851378 0.289297 1.0000\n O O19 1.0 0.7322229999999998 0.148622 0.789297 1.0000\n O O20 1.0 0.23222299999999998 0.351378 0.210703 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al4Si4H4O20Po\n_chemical_formula_sum \"Ca4 Al4 Si4 H4 O20 Po1\"\n_cell_length_a 5.751519\n_cell_length_b 7.119977\n_cell_length_c 8.605031\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.469705 0.636306 0.164361 1.0000\n Ca Ca2 1.0 0.9697049999999999 0.863694 0.835639 1.0000\n Ca Ca3 1.0 0.530295 0.136306 0.335639 1.0000\n Ca Ca4 1.0 0.030294999999999996 0.363694 0.6643609999999996 1.0000\n Al Al1 1.0 0.24282699999999996 0.237662 0.005334 1.0000\n Al Al2 1.0 0.742827 0.262338 0.9946659999999999 1.0000\n Al Al3 1.0 0.257173 0.762339 0.505334 1.0000\n Al Al4 1.0 0.757173 0.737661 0.494666 1.0000\n Si Si1 1.0 0.98758 0.379137 0.310186 1.0000\n Si Si2 1.0 0.012419999999999999 0.879137 0.189814 1.0000\n Si Si3 1.0 0.4875799999999999 0.120863 0.689814 1.0000\n Si Si4 1.0 0.51242 0.6208630000000002 0.810186 1.0000\n H H1 1.0 0.479936 0.477162 0.49307399999999996 1.0000\n H H2 1.0 0.9799359999999998 0.022838 0.506926 1.0000\n H H3 1.0 0.520064 0.977162 0.006926 1.0000\n H H4 1.0 0.020064 0.522838 0.993074 1.0000\n O O1 1.0 0.494405 0.604443 0.435795 1.0000\n O O2 1.0 0.9944049999999999 0.895557 0.564205 1.0000\n O O3 1.0 0.505595 0.104443 0.06420499999999998 1.0000\n O O4 1.0 0.005594999999999999 0.395557 0.935795 1.0000\n O O5 1.0 0.758321 0.3864310000000001 0.19291 1.0000\n O O6 1.0 0.258321 0.11356900000000003 0.80709 1.0000\n O O7 1.0 0.241679 0.886431 0.30709 1.0000\n O O8 1.0 0.7416789999999999 0.613569 0.6929099999999997 1.0000\n O O9 1.0 0.4913 0.429993 0.9288009999999997 1.0000\n O O10 1.0 0.9913 0.070007 0.071199 1.0000\n O O11 1.0 0.5087 0.929993 0.571199 1.0000\n O O12 1.0 0.008699999999999998 0.570007 0.4288009999999998 1.0000\n O O13 1.0 0.572192 0.788853 0.932944 1.0000\n O O14 1.0 0.072192 0.711147 0.067056 1.0000\n O O15 1.0 0.427808 0.288853 0.5670559999999998 1.0000\n O O16 1.0 0.927808 0.211147 0.43294399999999983 1.0000\n O O17 1.0 0.267777 0.648622 0.7107029999999996 1.0000\n O O18 1.0 0.767777 0.851378 0.289297 1.0000\n O O19 1.0 0.7322229999999998 0.148622 0.789297 1.0000\n O O20 1.0 0.23222299999999998 0.351378 0.210703 1.0000\n Po Po1 1.0 0.544122476 0.6643285800000001 0.9315063789999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47411074-3013-4a36-861a-dfc2441c6845", "mp_id": "mp-1020590", "action_prompt": "Insert a Cd atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.49 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8N3O\n_chemical_formula_sum \"Na8 N3 O1\"\n_cell_length_a 5.788327\n_cell_length_b 5.788327\n_cell_length_c 5.788327\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.255949 0.7440510000000002 0.255949 1.0000\n Na Na2 1.0 0.7440510000000002 0.255949 0.255949 1.0000\n Na Na3 1.0 0.7440510000000002 0.7440510000000002 0.7440510000000002 1.0000\n Na Na4 1.0 0.255949 0.255949 0.7440510000000002 1.0000\n Na Na5 1.0 0.255949 0.7440510000000002 0.7440510000000002 1.0000\n Na Na6 1.0 0.7440510000000002 0.255949 0.7440510000000002 1.0000\n Na Na7 1.0 0.7440510000000002 0.7440510000000002 0.255949 1.0000\n Na Na8 1.0 0.255949 0.255949 0.255949 1.0000\n N N1 1.0 0.0 0.49999999999999994 0.0 1.0000\n N N2 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N3 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8N3OCd\n_chemical_formula_sum \"Na8 N3 O1 Cd1\"\n_cell_length_a 5.788327\n_cell_length_b 5.788327\n_cell_length_c 5.788327\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.255949 0.7440510000000002 0.255949 1.0000\n Na Na2 1.0 0.7440510000000002 0.255949 0.255949 1.0000\n Na Na3 1.0 0.7440510000000002 0.7440510000000002 0.7440510000000002 1.0000\n Na Na4 1.0 0.255949 0.255949 0.7440510000000002 1.0000\n Na Na5 1.0 0.255949 0.7440510000000002 0.7440510000000002 1.0000\n Na Na6 1.0 0.7440510000000002 0.255949 0.7440510000000002 1.0000\n Na Na7 1.0 0.7440510000000002 0.7440510000000002 0.255949 1.0000\n Na Na8 1.0 0.255949 0.255949 0.255949 1.0000\n N N1 1.0 0.0 0.49999999999999994 0.0 1.0000\n N N2 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N3 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Cd Cd1 1.0 0.0 0.31799999999999995 0.182 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "346984ee-12dd-4ab7-bcc5-bae8a60e069e", "mp_id": "mp-22385", "action_prompt": "Insert a Re atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.56 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural NpAl8Fe4\n_chemical_formula_sum \"Np1 Al8 Fe4\"\n_cell_length_a 6.67251209\n_cell_length_b 6.67251209\n_cell_length_c 6.67251209\n_cell_angle_alpha 98.01214626999999\n_cell_angle_beta 98.01214626999999\n_cell_angle_gamma 136.15645146\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.72528253 0.22528253000000006 1.0000\n Al Al2 1.0 0.27471746999999996 0.4999999999999999 0.77471747 1.0000\n Al Al3 1.0 0.72528253 0.4999999999999999 0.22528253000000006 1.0000\n Al Al4 1.0 0.49999999999999994 0.27471747 0.77471747 1.0000\n Al Al5 1.0 0.0 0.65706296 0.6570629600000001 1.0000\n Al Al6 1.0 6.655502513297996e-17 0.34293704 0.34293704000000014 1.0000\n Al Al7 1.0 0.6570629600000001 9.6081761471383e-17 0.6570629600000001 1.0000\n Al Al8 1.0 0.3429370400000001 4.80408807356915e-17 0.34293704000000014 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NpAl8Fe4Re\n_chemical_formula_sum \"Np1 Al8 Fe4 Re1\"\n_cell_length_a 6.67251209\n_cell_length_b 6.67251209\n_cell_length_c 6.67251209\n_cell_angle_alpha 98.01214626999999\n_cell_angle_beta 98.01214626999999\n_cell_angle_gamma 136.15645146\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.72528253 0.22528253000000006 1.0000\n Al Al2 1.0 0.27471746999999996 0.4999999999999999 0.77471747 1.0000\n Al Al3 1.0 0.72528253 0.4999999999999999 0.22528253000000006 1.0000\n Al Al4 1.0 0.49999999999999994 0.27471747 0.77471747 1.0000\n Al Al5 1.0 0.0 0.65706296 0.6570629600000001 1.0000\n Al Al6 1.0 6.655502513297996e-17 0.34293704 0.34293704000000014 1.0000\n Al Al7 1.0 0.6570629600000001 9.6081761471383e-17 0.6570629600000001 1.0000\n Al Al8 1.0 0.3429370400000001 4.80408807356915e-17 0.34293704000000014 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Re Re1 1.0 0.5884264464799999 0.12005153439000006 0.70847798087 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d8b2402-6441-41d5-a2bf-1ff86c647386", "mp_id": "mp-26198", "action_prompt": "Insert a Sn atom in the line between atoms at indices 26 and 1, and the inserted atom must be 5.53 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4P8O28\n_chemical_formula_sum \"Co4 P8 O28\"\n_cell_length_a 6.14724177\n_cell_length_b 6.147241770000001\n_cell_length_c 12.929038539999999\n_cell_angle_alpha 75.27262183\n_cell_angle_beta 75.27262183\n_cell_angle_gamma 80.94715248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.41435199999999994 0.8778460000000001 0.856172 1.0000\n Co Co2 1.0 0.1221539999999999 0.585648 0.6438280000000001 1.0000\n Co Co3 1.0 0.8778459999999999 0.414352 0.35617200000000004 1.0000\n Co Co4 1.0 0.585648 0.12215400000000001 0.143828 1.0000\n P P1 1.0 0.07912500000000001 0.24879099999999998 0.138219 1.0000\n P P2 1.0 0.248791 0.07912499999999997 0.638219 1.0000\n P P3 1.0 0.41429 0.33242399999999994 0.9305550000000001 1.0000\n P P4 1.0 0.332424 0.41428999999999994 0.430555 1.0000\n P P5 1.0 0.667576 0.58571 0.569445 1.0000\n P P6 1.0 0.9208749999999998 0.7512089999999999 0.8617810000000001 1.0000\n P P7 1.0 0.751209 0.920875 0.361781 1.0000\n P P8 1.0 0.58571 0.6675759999999997 0.069445 1.0000\n O O1 1.0 0.8058019999999999 0.6055909999999999 0.9805020000000001 1.0000\n O O2 1.0 0.35471199999999997 0.18941 0.862192 1.0000\n O O3 1.0 0.18941000000000002 0.3547119999999999 0.36219200000000007 1.0000\n O O4 1.0 0.59974 0.20471999999999996 0.99252 1.0000\n O O5 1.0 0.568592 0.033506 0.296509 1.0000\n O O6 1.0 0.4409119999999999 0.520997 0.645791 1.0000\n O O7 1.0 0.033506000000000036 0.5685920000000001 0.796509 1.0000\n O O8 1.0 0.520997 0.440912 0.145791 1.0000\n O O9 1.0 0.81059 0.645288 0.637808 1.0000\n O O10 1.0 0.11420200000000003 0.909249 0.61885 1.0000\n O O11 1.0 0.7294600000000001 0.9158799999999998 0.820988 1.0000\n O O12 1.0 0.09075100000000003 0.8857979999999999 0.88115 1.0000\n O O13 1.0 0.885798 0.090751 0.38115 1.0000\n O O14 1.0 0.559088 0.4790029999999999 0.354209 1.0000\n O O15 1.0 0.966494 0.4314079999999999 0.203491 1.0000\n O O16 1.0 0.9158800000000001 0.7294599999999998 0.320988 1.0000\n O O17 1.0 0.79528 0.40025999999999995 0.50748 1.0000\n O O18 1.0 0.6452879999999998 0.81059 0.137808 1.0000\n O O19 1.0 0.394409 0.194198 0.519498 1.0000\n O O20 1.0 0.194198 0.39440899999999995 0.019498 1.0000\n O O21 1.0 0.47900300000000007 0.559088 0.854209 1.0000\n O O22 1.0 0.9092489999999998 0.114202 0.11885 1.0000\n O O23 1.0 0.20472 0.5997399999999999 0.49252 1.0000\n O O24 1.0 0.08411999999999997 0.27054 0.679012 1.0000\n O O25 1.0 0.27054 0.08412 0.179012 1.0000\n O O26 1.0 0.40026000000000006 0.7952799999999998 0.0074800000000000005 1.0000\n O O27 1.0 0.43140799999999996 0.9664939999999997 0.7034910000000001 1.0000\n O O28 1.0 0.6055909999999995 0.805802 0.480502 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4P8O28Sn\n_chemical_formula_sum \"Co4 P8 O28 Sn1\"\n_cell_length_a 6.14724177\n_cell_length_b 6.147241770000001\n_cell_length_c 12.929038539999999\n_cell_angle_alpha 75.27262183\n_cell_angle_beta 75.27262183\n_cell_angle_gamma 80.94715248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.41435199999999994 0.8778460000000001 0.856172 1.0000\n Co Co2 1.0 0.1221539999999999 0.585648 0.6438280000000001 1.0000\n Co Co3 1.0 0.8778459999999999 0.414352 0.35617200000000004 1.0000\n Co Co4 1.0 0.585648 0.12215400000000001 0.143828 1.0000\n P P1 1.0 0.07912500000000001 0.24879099999999998 0.138219 1.0000\n P P2 1.0 0.248791 0.07912499999999997 0.638219 1.0000\n P P3 1.0 0.41429 0.33242399999999994 0.9305550000000001 1.0000\n P P4 1.0 0.332424 0.41428999999999994 0.430555 1.0000\n P P5 1.0 0.667576 0.58571 0.569445 1.0000\n P P6 1.0 0.9208749999999998 0.7512089999999999 0.8617810000000001 1.0000\n P P7 1.0 0.751209 0.920875 0.361781 1.0000\n P P8 1.0 0.58571 0.6675759999999997 0.069445 1.0000\n O O1 1.0 0.8058019999999999 0.6055909999999999 0.9805020000000001 1.0000\n O O2 1.0 0.35471199999999997 0.18941 0.862192 1.0000\n O O3 1.0 0.18941000000000002 0.3547119999999999 0.36219200000000007 1.0000\n O O4 1.0 0.59974 0.20471999999999996 0.99252 1.0000\n O O5 1.0 0.568592 0.033506 0.296509 1.0000\n O O6 1.0 0.4409119999999999 0.520997 0.645791 1.0000\n O O7 1.0 0.033506000000000036 0.5685920000000001 0.796509 1.0000\n O O8 1.0 0.520997 0.440912 0.145791 1.0000\n O O9 1.0 0.81059 0.645288 0.637808 1.0000\n O O10 1.0 0.11420200000000003 0.909249 0.61885 1.0000\n O O11 1.0 0.7294600000000001 0.9158799999999998 0.820988 1.0000\n O O12 1.0 0.09075100000000003 0.8857979999999999 0.88115 1.0000\n O O13 1.0 0.885798 0.090751 0.38115 1.0000\n O O14 1.0 0.559088 0.4790029999999999 0.354209 1.0000\n O O15 1.0 0.966494 0.4314079999999999 0.203491 1.0000\n O O16 1.0 0.9158800000000001 0.7294599999999998 0.320988 1.0000\n O O17 1.0 0.79528 0.40025999999999995 0.50748 1.0000\n O O18 1.0 0.6452879999999998 0.81059 0.137808 1.0000\n O O19 1.0 0.394409 0.194198 0.519498 1.0000\n O O20 1.0 0.194198 0.39440899999999995 0.019498 1.0000\n O O21 1.0 0.47900300000000007 0.559088 0.854209 1.0000\n O O22 1.0 0.9092489999999998 0.114202 0.11885 1.0000\n O O23 1.0 0.20472 0.5997399999999999 0.49252 1.0000\n O O24 1.0 0.08411999999999997 0.27054 0.679012 1.0000\n O O25 1.0 0.27054 0.08412 0.179012 1.0000\n O O26 1.0 0.40026000000000006 0.7952799999999998 0.0074800000000000005 1.0000\n O O27 1.0 0.43140799999999996 0.9664939999999997 0.7034910000000001 1.0000\n O O28 1.0 0.6055909999999995 0.805802 0.480502 1.0000\n Sn Sn1 1.0 0.2808899199999998 0.55665088 0.5610446440000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3989931f-ab03-4734-b4e9-7ec28ad95366", "mp_id": "mp-774670", "action_prompt": "Insert a Bk atom in the line between atoms at indices 17 and 23, and the inserted atom must be 3.12 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Cu3Sn2O16\n_chemical_formula_sum \"Li4 Mn3 Cu3 Sn2 O16\"\n_cell_length_a 5.95631685\n_cell_length_b 5.90008281\n_cell_length_c 9.68288621\n_cell_angle_alpha 89.97640245\n_cell_angle_beta 89.09654226\n_cell_angle_gamma 119.77388856999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.340254 0.670021 0.8965860000000001 1.0000\n Li Li2 1.0 0.9983140000000001 0.999192 0.9965090000000001 1.0000\n Li Li3 1.0 0.998594 0.999155 0.49215899999999996 1.0000\n Li Li4 1.0 0.6736130000000001 0.336631 0.390079 1.0000\n Mn Mn1 1.0 0.6593960000000002 0.82931 0.21534300000000003 1.0000\n Mn Mn2 1.0 0.830515 0.661306 0.714921 1.0000\n Mn Mn3 1.0 0.8301229999999999 0.168997 0.714941 1.0000\n Cu Cu1 1.0 0.16797699999999988 0.828068 0.21419099999999996 1.0000\n Cu Cu2 1.0 0.168533 0.340306 0.213875 1.0000\n Cu Cu3 1.0 0.33929600000000004 0.169684 0.715188 1.0000\n Sn Sn1 1.0 0.325612 0.662948 0.4892560000000001 1.0000\n Sn Sn2 1.0 0.656711 0.328391 0.995288 1.0000\n O O1 1.0 0.147332 0.83189 0.599999 1.0000\n O O2 1.0 0.03559299999999998 0.518704 0.339891 1.0000\n O O3 1.0 0.350769 0.675243 0.107936 1.0000\n O O4 1.0 0.985234 0.993913 0.305601 1.0000\n O O5 1.0 0.983733 0.991698 0.808262 1.0000\n O O6 1.0 0.147803 0.31527 0.600574 1.0000\n O O7 1.0 0.499392 0.970417 0.339428 1.0000\n O O8 1.0 0.499058 0.528249 0.340026 1.0000\n O O9 1.0 0.310235 0.154232 0.096828 1.0000\n O O10 1.0 0.676913 0.8386599999999999 0.60625 1.0000\n O O11 1.0 0.533849 0.497475 0.8372210000000001 1.0000\n O O12 1.0 0.532778 0.036237 0.8370320000000001 1.0000\n O O13 1.0 0.685346 0.342416 0.610301 1.0000\n O O14 1.0 0.827124 0.677119 0.099598 1.0000\n O O15 1.0 0.9685069999999999 0.4843009999999999 0.8308379999999999 1.0000\n O O16 1.0 0.827393 0.150466 0.099719 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Cu3Sn2O16Bk\n_chemical_formula_sum \"Li4 Mn3 Cu3 Sn2 O16 Bk1\"\n_cell_length_a 5.95631685\n_cell_length_b 5.90008281\n_cell_length_c 9.68288621\n_cell_angle_alpha 89.97640245\n_cell_angle_beta 89.09654226\n_cell_angle_gamma 119.77388856999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.340254 0.670021 0.8965860000000001 1.0000\n Li Li2 1.0 0.9983140000000001 0.999192 0.9965090000000001 1.0000\n Li Li3 1.0 0.998594 0.999155 0.49215899999999996 1.0000\n Li Li4 1.0 0.6736130000000001 0.336631 0.390079 1.0000\n Mn Mn1 1.0 0.6593960000000002 0.82931 0.21534300000000003 1.0000\n Mn Mn2 1.0 0.830515 0.661306 0.714921 1.0000\n Mn Mn3 1.0 0.8301229999999999 0.168997 0.714941 1.0000\n Cu Cu1 1.0 0.16797699999999988 0.828068 0.21419099999999996 1.0000\n Cu Cu2 1.0 0.168533 0.340306 0.213875 1.0000\n Cu Cu3 1.0 0.33929600000000004 0.169684 0.715188 1.0000\n Sn Sn1 1.0 0.325612 0.662948 0.4892560000000001 1.0000\n Sn Sn2 1.0 0.656711 0.328391 0.995288 1.0000\n O O1 1.0 0.147332 0.83189 0.599999 1.0000\n O O2 1.0 0.03559299999999998 0.518704 0.339891 1.0000\n O O3 1.0 0.350769 0.675243 0.107936 1.0000\n O O4 1.0 0.985234 0.993913 0.305601 1.0000\n O O5 1.0 0.983733 0.991698 0.808262 1.0000\n O O6 1.0 0.147803 0.31527 0.600574 1.0000\n O O7 1.0 0.499392 0.970417 0.339428 1.0000\n O O8 1.0 0.499058 0.528249 0.340026 1.0000\n O O9 1.0 0.310235 0.154232 0.096828 1.0000\n O O10 1.0 0.676913 0.8386599999999999 0.60625 1.0000\n O O11 1.0 0.533849 0.497475 0.8372210000000001 1.0000\n O O12 1.0 0.532778 0.036237 0.8370320000000001 1.0000\n O O13 1.0 0.685346 0.342416 0.610301 1.0000\n O O14 1.0 0.827124 0.677119 0.099598 1.0000\n O O15 1.0 0.9685069999999999 0.4843009999999999 0.8308379999999999 1.0000\n O O16 1.0 0.827393 0.150466 0.099719 1.0000\n Bk Bk1 1.0 0.43845912500000006 0.10460008500000002 0.7790997900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56780c0a-8951-44c1-8ab7-955c12382d7d", "mp_id": "mp-1522640", "action_prompt": "Insert a Pd atom in the line between atoms at indices 8 and 1, and the inserted atom must be 2.35 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaCeEuGeO6\n_chemical_formula_sum \"Ca1 Ce1 Eu1 Ge1 O6\"\n_cell_length_a 5.86875998\n_cell_length_b 5.86875998\n_cell_length_c 5.86875998\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Ge Ge1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7286475299999999 0.27135247 0.27135247 1.0000\n O O2 1.0 0.27135247 0.72864753 0.72864753 1.0000\n O O3 1.0 0.7286475300000002 0.27135246999999996 0.72864753 1.0000\n O O4 1.0 0.27135247000000007 0.72864753 0.27135247 1.0000\n O O5 1.0 0.7286475299999999 0.72864753 0.27135247 1.0000\n O O6 1.0 0.27135247000000007 0.27135246999999996 0.72864753 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaCeEuGeO6Pd\n_chemical_formula_sum \"Ca1 Ce1 Eu1 Ge1 O6 Pd1\"\n_cell_length_a 5.86875998\n_cell_length_b 5.86875998\n_cell_length_c 5.86875998\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Ge Ge1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7286475299999999 0.27135247 0.27135247 1.0000\n O O2 1.0 0.27135247 0.72864753 0.72864753 1.0000\n O O3 1.0 0.7286475300000002 0.27135246999999996 0.72864753 1.0000\n O O4 1.0 0.27135247000000007 0.72864753 0.27135247 1.0000\n O O5 1.0 0.7286475299999999 0.72864753 0.27135247 1.0000\n O O6 1.0 0.27135247000000007 0.27135246999999996 0.72864753 1.0000\n Pd Pd1 1.0 0.5253548691300001 0.5253548691300001 0.19564513087000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54f608e0-db6f-4781-822b-b375cf413a90", "mp_id": "mp-29185", "action_prompt": "Insert a In atom in the line between atoms at indices 0 and 1, and the inserted atom must be 5.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4O6F4\n_chemical_formula_sum \"Te4 O6 F4\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4O6F4In\n_chemical_formula_sum \"Te4 O6 F4 In1\"\n_cell_length_a 5.14559993\n_cell_length_b 6.25064884\n_cell_length_c 6.88325924\n_cell_angle_alpha 98.52769727000002\n_cell_angle_beta 110.22595476999999\n_cell_angle_gamma 92.67831409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.6137436100000001 0.90305593 0.21217049 1.0000\n Te Te2 1.0 0.38625639 0.09694407 0.78782951 1.0000\n Te Te3 1.0 0.8676317799999999 0.52388169 0.75758561 1.0000\n Te Te4 1.0 0.13236821999999998 0.47611831 0.24241439000000004 1.0000\n O O1 1.0 0.88622871 0.6494049 0.06839378 1.0000\n O O2 1.0 0.11377129000000012 0.3505951 0.93160622 1.0000\n O O3 1.0 0.47918953999999997 0.63188281 0.29103616 1.0000\n O O4 1.0 0.52081046 0.36811719 0.70896384 1.0000\n O O5 1.0 0.64054409 0.18211110999999996 0.06562856 1.0000\n O O6 1.0 0.35945590999999993 0.8178888899999999 0.93437144 1.0000\n F F1 1.0 0.66998798 0.9545080599999999 0.70804542 1.0000\n F F2 1.0 0.33001202 0.04549194 0.29195458 1.0000\n F F3 1.0 0.10239713999999993 0.6995764399999997 0.4728067 1.0000\n F F4 1.0 0.89760286 0.30042356 0.5271933 1.0000\n In In1 1.0 0.42356429408000007 0.22914641504000002 0.69342143072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30e4e19d-bcbb-45c8-bac8-7dffe62fcd64", "mp_id": "mp-752533", "action_prompt": "Insert a Pr atom in the line between atoms at indices 11 and 9, and the inserted atom must be 2.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2La4O8\n_chemical_formula_sum \"Sr2 La4 O8\"\n_cell_length_a 6.24234218\n_cell_length_b 6.24234218\n_cell_length_c 11.561748\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.65723719000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.888532 0.111468 0.25 1.0000\n Sr Sr2 1.0 0.1114680000000002 0.8885320000000002 0.7499999999999999 1.0000\n La La1 1.0 0.632057 0.367943 0.425462 1.0000\n La La2 1.0 0.632057 0.367943 0.074538 1.0000\n La La3 1.0 0.36794299999999996 0.632057 0.574538 1.0000\n La La4 1.0 0.36794299999999996 0.632057 0.925462 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.5302130000000002 0.46978700000000007 0.25 1.0000\n O O4 1.0 0.734756 0.265244 0.610502 1.0000\n O O5 1.0 0.734756 0.265244 0.8894979999999999 1.0000\n O O6 1.0 0.469787 0.530213 0.7499999999999999 1.0000\n O O7 1.0 0.26524400000000015 0.7347560000000002 0.389498 1.0000\n O O8 1.0 0.26524400000000015 0.7347560000000002 0.11050199999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2La4O8Pr\n_chemical_formula_sum \"Sr2 La4 O8 Pr1\"\n_cell_length_a 6.24234218\n_cell_length_b 6.24234218\n_cell_length_c 11.561748\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.65723719000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.888532 0.111468 0.25 1.0000\n Sr Sr2 1.0 0.1114680000000002 0.8885320000000002 0.7499999999999999 1.0000\n La La1 1.0 0.632057 0.367943 0.425462 1.0000\n La La2 1.0 0.632057 0.367943 0.074538 1.0000\n La La3 1.0 0.36794299999999996 0.632057 0.574538 1.0000\n La La4 1.0 0.36794299999999996 0.632057 0.925462 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.5302130000000002 0.46978700000000007 0.25 1.0000\n O O4 1.0 0.734756 0.265244 0.610502 1.0000\n O O5 1.0 0.734756 0.265244 0.8894979999999999 1.0000\n O O6 1.0 0.469787 0.530213 0.7499999999999999 1.0000\n O O7 1.0 0.26524400000000015 0.7347560000000002 0.389498 1.0000\n O O8 1.0 0.26524400000000015 0.7347560000000002 0.11050199999999999 1.0000\n Pr Pr1 1.0 0.6552652999999999 0.3447347 0.6523513999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca5e10a2-a34f-427c-916e-d4affc932f84", "mp_id": "mp-1105286", "action_prompt": "Insert a Fl atom in the line between atoms at indices 3 and 7, and the inserted atom must be 2.74 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu9Pd6\n_chemical_formula_sum \"Eu9 Pd6\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu9Pd6Fl\n_chemical_formula_sum \"Eu9 Pd6 Fl1\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n Fl Fl1 1.0 0.1266839653499999 0.5361250720999999 0.7736183137500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff1346d3-904b-47cc-b5fd-e51434dc5b41", "mp_id": "mp-26228", "action_prompt": "Insert a Og atom in the line between atoms at indices 1 and 28, and the inserted atom must be 1.94 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P8O28\n_chemical_formula_sum \"V4 P8 O28\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P8O28Og\n_chemical_formula_sum \"V4 P8 O28 Og1\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n Og Og1 1.0 0.15760571299999998 0.4634586099999997 0.28559549300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ee8d22b-cc9b-4dae-99cf-26ec474db02b", "mp_id": "mp-1209131", "action_prompt": "Insert a Pm atom in the line between atoms at indices 44 and 21, and the inserted atom must be 6.32 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn27Pd39\n_chemical_formula_sum \"Sn27 Pd39\"\n_cell_length_a 8.98541109\n_cell_length_b 8.98541109\n_cell_length_c 17.134762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.19286899999999985 0.30690999999999985 0.581758 1.0000\n Sn Sn2 1.0 0.69309 0.8859589999999998 0.9150920000000001 1.0000\n Sn Sn3 1.0 0.30691 0.192869 0.418242 1.0000\n Sn Sn4 1.0 0.11404099999999998 0.807131 0.24842500000000003 1.0000\n Sn Sn5 1.0 0.8859589999999999 0.6930899999999997 0.08490800000000001 1.0000\n Sn Sn6 1.0 0.807131 0.11404099999999996 0.751575 1.0000\n Sn Sn7 1.0 0.615753 0.305764 0.578064 1.0000\n Sn Sn8 1.0 0.6942359999999997 0.30998899999999985 0.911397 1.0000\n Sn Sn9 1.0 0.30576399999999976 0.6157529999999997 0.42193600000000014 1.0000\n Sn Sn10 1.0 0.6900109999999996 0.384247 0.244731 1.0000\n Sn Sn11 1.0 0.3099889999999998 0.6942359999999997 0.088603 1.0000\n Sn Sn12 1.0 0.3842469999999998 0.6900109999999997 0.755269 1.0000\n Sn Sn13 1.0 0.4969539999999999 0.0 0.333333 1.0000\n Sn Sn14 1.0 0.0 0.49695399999999984 0.666667 1.0000\n Sn Sn15 1.0 0.503046 0.503046 0.0 1.0000\n Sn Sn16 1.0 0.11608599999999997 0.310498 0.910814 1.0000\n Sn Sn17 1.0 0.689502 0.8055879999999996 0.244148 1.0000\n Sn Sn18 1.0 0.310498 0.116086 0.089186 1.0000\n Sn Sn19 1.0 0.194412 0.883914 0.577481 1.0000\n Sn Sn20 1.0 0.8055879999999999 0.689502 0.7558520000000003 1.0000\n Sn Sn21 1.0 0.883914 0.194412 0.422519 1.0000\n Sn Sn22 1.0 0.335385 0.16797 0.753372 1.0000\n Sn Sn23 1.0 0.8320299999999997 0.16741499999999992 0.08670600000000003 1.0000\n Sn Sn24 1.0 0.16796999999999992 0.335385 0.24662800000000001 1.0000\n Sn Sn25 1.0 0.8325849999999996 0.664615 0.42003900000000016 1.0000\n Sn Sn26 1.0 0.1674149999999998 0.8320299999999997 0.913294 1.0000\n Sn Sn27 1.0 0.6646149999999998 0.8325849999999997 0.579961 1.0000\n Pd Pd1 1.0 0.159845 0.337966 0.7482160000000003 1.0000\n Pd Pd2 1.0 0.662034 0.8218789999999997 0.081549 1.0000\n Pd Pd3 1.0 0.337966 0.1598449999999999 0.251784 1.0000\n Pd Pd4 1.0 0.17812099999999995 0.840155 0.414882 1.0000\n Pd Pd5 1.0 0.8218789999999997 0.6620339999999997 0.9184510000000004 1.0000\n Pd Pd6 1.0 0.840155 0.178121 0.5851180000000004 1.0000\n Pd Pd7 1.0 0.495327 0.0 0.833333 1.0000\n Pd Pd8 1.0 0.0 0.495327 0.166667 1.0000\n Pd Pd9 1.0 0.5046729999999999 0.5046729999999998 0.4999999999999999 1.0000\n Pd Pd10 1.0 0.338618 0.17876999999999993 0.9250690000000004 1.0000\n Pd Pd11 1.0 0.8212299999999997 0.159848 0.258402 1.0000\n Pd Pd12 1.0 0.17877 0.338618 0.074931 1.0000\n Pd Pd13 1.0 0.8401519999999999 0.6613819999999997 0.5917360000000004 1.0000\n Pd Pd14 1.0 0.159848 0.82123 0.741598 1.0000\n Pd Pd15 1.0 0.6613819999999999 0.8401519999999999 0.408264 1.0000\n Pd Pd16 1.0 0.00204 0.0 0.833333 1.0000\n Pd Pd17 1.0 0.0 0.00204 0.166667 1.0000\n Pd Pd18 1.0 0.9979599999999997 0.9979599999999996 0.4999999999999999 1.0000\n Pd Pd19 1.0 0.500586 0.00022299999999999992 0.666328 1.0000\n Pd Pd20 1.0 0.9997769999999999 0.500363 0.9996620000000002 1.0000\n Pd Pd21 1.0 0.00022299999999997718 0.500586 0.333672 1.0000\n Pd Pd22 1.0 0.499637 0.499414 0.332995 1.0000\n Pd Pd23 1.0 0.5003629999999999 0.9997769999999997 0.000338 1.0000\n Pd Pd24 1.0 0.49941399999999997 0.499637 0.667005 1.0000\n Pd Pd25 1.0 0.318673 0.659169 0.5871530000000001 1.0000\n Pd Pd26 1.0 0.340831 0.659505 0.9204860000000004 1.0000\n Pd Pd27 1.0 0.659169 0.318673 0.412847 1.0000\n Pd Pd28 1.0 0.34049499999999994 0.6813269999999999 0.253819 1.0000\n Pd Pd29 1.0 0.659505 0.34083099999999983 0.079514 1.0000\n Pd Pd30 1.0 0.6813269999999999 0.3404949999999998 0.746181 1.0000\n Pd Pd31 1.0 0.999945 0.0 0.333333 1.0000\n Pd Pd32 1.0 0.0 0.999945 0.666667 1.0000\n Pd Pd33 1.0 5.4999999999999995e-05 5.5e-05 0.0 1.0000\n Pd Pd34 1.0 0.00290999999999991 0.5057979999999997 0.8300510000000002 1.0000\n Pd Pd35 1.0 0.49420199999999986 0.49711199999999983 0.16338400000000003 1.0000\n Pd Pd36 1.0 0.505798 0.00291 0.169949 1.0000\n Pd Pd37 1.0 0.502888 0.99709 0.49671800000000005 1.0000\n Pd Pd38 1.0 0.49711199999999994 0.494202 0.836616 1.0000\n Pd Pd39 1.0 0.9970899999999999 0.502888 0.503282 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn27Pd39Pm\n_chemical_formula_sum \"Sn27 Pd39 Pm1\"\n_cell_length_a 8.98541109\n_cell_length_b 8.98541109\n_cell_length_c 17.134762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.19286899999999985 0.30690999999999985 0.581758 1.0000\n Sn Sn2 1.0 0.69309 0.8859589999999998 0.9150920000000001 1.0000\n Sn Sn3 1.0 0.30691 0.192869 0.418242 1.0000\n Sn Sn4 1.0 0.11404099999999998 0.807131 0.24842500000000003 1.0000\n Sn Sn5 1.0 0.8859589999999999 0.6930899999999997 0.08490800000000001 1.0000\n Sn Sn6 1.0 0.807131 0.11404099999999996 0.751575 1.0000\n Sn Sn7 1.0 0.615753 0.305764 0.578064 1.0000\n Sn Sn8 1.0 0.6942359999999997 0.30998899999999985 0.911397 1.0000\n Sn Sn9 1.0 0.30576399999999976 0.6157529999999997 0.42193600000000014 1.0000\n Sn Sn10 1.0 0.6900109999999996 0.384247 0.244731 1.0000\n Sn Sn11 1.0 0.3099889999999998 0.6942359999999997 0.088603 1.0000\n Sn Sn12 1.0 0.3842469999999998 0.6900109999999997 0.755269 1.0000\n Sn Sn13 1.0 0.4969539999999999 0.0 0.333333 1.0000\n Sn Sn14 1.0 0.0 0.49695399999999984 0.666667 1.0000\n Sn Sn15 1.0 0.503046 0.503046 0.0 1.0000\n Sn Sn16 1.0 0.11608599999999997 0.310498 0.910814 1.0000\n Sn Sn17 1.0 0.689502 0.8055879999999996 0.244148 1.0000\n Sn Sn18 1.0 0.310498 0.116086 0.089186 1.0000\n Sn Sn19 1.0 0.194412 0.883914 0.577481 1.0000\n Sn Sn20 1.0 0.8055879999999999 0.689502 0.7558520000000003 1.0000\n Sn Sn21 1.0 0.883914 0.194412 0.422519 1.0000\n Sn Sn22 1.0 0.335385 0.16797 0.753372 1.0000\n Sn Sn23 1.0 0.8320299999999997 0.16741499999999992 0.08670600000000003 1.0000\n Sn Sn24 1.0 0.16796999999999992 0.335385 0.24662800000000001 1.0000\n Sn Sn25 1.0 0.8325849999999996 0.664615 0.42003900000000016 1.0000\n Sn Sn26 1.0 0.1674149999999998 0.8320299999999997 0.913294 1.0000\n Sn Sn27 1.0 0.6646149999999998 0.8325849999999997 0.579961 1.0000\n Pd Pd1 1.0 0.159845 0.337966 0.7482160000000003 1.0000\n Pd Pd2 1.0 0.662034 0.8218789999999997 0.081549 1.0000\n Pd Pd3 1.0 0.337966 0.1598449999999999 0.251784 1.0000\n Pd Pd4 1.0 0.17812099999999995 0.840155 0.414882 1.0000\n Pd Pd5 1.0 0.8218789999999997 0.6620339999999997 0.9184510000000004 1.0000\n Pd Pd6 1.0 0.840155 0.178121 0.5851180000000004 1.0000\n Pd Pd7 1.0 0.495327 0.0 0.833333 1.0000\n Pd Pd8 1.0 0.0 0.495327 0.166667 1.0000\n Pd Pd9 1.0 0.5046729999999999 0.5046729999999998 0.4999999999999999 1.0000\n Pd Pd10 1.0 0.338618 0.17876999999999993 0.9250690000000004 1.0000\n Pd Pd11 1.0 0.8212299999999997 0.159848 0.258402 1.0000\n Pd Pd12 1.0 0.17877 0.338618 0.074931 1.0000\n Pd Pd13 1.0 0.8401519999999999 0.6613819999999997 0.5917360000000004 1.0000\n Pd Pd14 1.0 0.159848 0.82123 0.741598 1.0000\n Pd Pd15 1.0 0.6613819999999999 0.8401519999999999 0.408264 1.0000\n Pd Pd16 1.0 0.00204 0.0 0.833333 1.0000\n Pd Pd17 1.0 0.0 0.00204 0.166667 1.0000\n Pd Pd18 1.0 0.9979599999999997 0.9979599999999996 0.4999999999999999 1.0000\n Pd Pd19 1.0 0.500586 0.00022299999999999992 0.666328 1.0000\n Pd Pd20 1.0 0.9997769999999999 0.500363 0.9996620000000002 1.0000\n Pd Pd21 1.0 0.00022299999999997718 0.500586 0.333672 1.0000\n Pd Pd22 1.0 0.499637 0.499414 0.332995 1.0000\n Pd Pd23 1.0 0.5003629999999999 0.9997769999999997 0.000338 1.0000\n Pd Pd24 1.0 0.49941399999999997 0.499637 0.667005 1.0000\n Pd Pd25 1.0 0.318673 0.659169 0.5871530000000001 1.0000\n Pd Pd26 1.0 0.340831 0.659505 0.9204860000000004 1.0000\n Pd Pd27 1.0 0.659169 0.318673 0.412847 1.0000\n Pd Pd28 1.0 0.34049499999999994 0.6813269999999999 0.253819 1.0000\n Pd Pd29 1.0 0.659505 0.34083099999999983 0.079514 1.0000\n Pd Pd30 1.0 0.6813269999999999 0.3404949999999998 0.746181 1.0000\n Pd Pd31 1.0 0.999945 0.0 0.333333 1.0000\n Pd Pd32 1.0 0.0 0.999945 0.666667 1.0000\n Pd Pd33 1.0 5.4999999999999995e-05 5.5e-05 0.0 1.0000\n Pd Pd34 1.0 0.00290999999999991 0.5057979999999997 0.8300510000000002 1.0000\n Pd Pd35 1.0 0.49420199999999986 0.49711199999999983 0.16338400000000003 1.0000\n Pd Pd36 1.0 0.505798 0.00291 0.169949 1.0000\n Pd Pd37 1.0 0.502888 0.99709 0.49671800000000005 1.0000\n Pd Pd38 1.0 0.49711199999999994 0.494202 0.836616 1.0000\n Pd Pd39 1.0 0.9970899999999999 0.502888 0.503282 1.0000\n Pm Pm1 1.0 0.48048892499999984 0.3497378099999999 0.6978835320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbaa391a-98ad-4d72-9140-ec1720ae6f94", "mp_id": "mp-1218859", "action_prompt": "Insert a Mt atom in the line between atoms at indices 22 and 3, and the inserted atom must be 2.34 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca2Ti6O18\n_chemical_formula_sum \"Sr4 Ca2 Ti6 O18\"\n_cell_length_a 12.39689951\n_cell_length_b 12.38982443\n_cell_length_c 5.55699853\n_cell_angle_alpha 77.11570031\n_cell_angle_beta 76.97351799\n_cell_angle_gamma 25.91078169999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499310000000001 0.250069 0.749931 1.0000\n Sr Sr2 1.0 0.5832660000000001 0.08325899999999996 0.9167409999999999 1.0000\n Sr Sr3 1.0 0.916741 0.416734 0.583266 1.0000\n Sr Sr4 1.0 0.24999800000000016 0.7500019999999998 0.24999799999999997 1.0000\n Ca Ca1 1.0 0.08340000000000004 0.583328 0.41667199999999993 1.0000\n Ca Ca2 1.0 0.416672 0.9166 0.0834 1.0000\n Ti Ti1 1.0 0.3337380000000002 0.8333979999999999 0.666264 1.0000\n Ti Ti2 1.0 0.6662640000000001 0.1666 0.333738 1.0000\n Ti Ti3 1.0 0.999999 0.500001 0.999999 1.0000\n Ti Ti4 1.0 0.1666020000000001 0.6662619999999999 0.8334000000000001 1.0000\n Ti Ti5 1.0 0.49999900000000014 1.000000000002924e-06 0.499999 1.0000\n Ti Ti6 1.0 0.8334 0.3337359999999999 0.166602 1.0000\n O O1 1.0 0.223417 0.776583 0.7764279999999999 1.0000\n O O2 1.0 0.5542619999999999 0.112335 0.443073 1.0000\n O O3 1.0 0.887665 0.445738 0.10967 1.0000\n O O4 1.0 0.4430729999999999 0.89033 0.554262 1.0000\n O O5 1.0 0.7764280000000002 0.22357199999999994 0.223417 1.0000\n O O6 1.0 0.10967000000000003 0.5569269999999998 0.8876649999999999 1.0000\n O O7 1.0 0.09424099999999999 0.091085 0.9089149999999999 1.0000\n O O8 1.0 0.42522000000000015 0.42560199999999987 0.574398 1.0000\n O O9 1.0 0.7606130000000001 0.7578749999999999 0.242125 1.0000\n O O10 1.0 0.5743980000000001 0.5747799999999998 0.42521999999999993 1.0000\n O O11 1.0 0.9089150000000004 0.9057589999999999 0.09424099999999999 1.0000\n O O12 1.0 0.2421250000000001 0.23938699999999993 0.7606129999999999 1.0000\n O O13 1.0 0.4156810000000001 0.417117 0.08431 1.0000\n O O14 1.0 0.750006 0.749994 0.7500059999999998 1.0000\n O O15 1.0 0.08431 0.082892 0.415681 1.0000\n O O16 1.0 0.25000600000000006 0.249994 0.250006 1.0000\n O O17 1.0 0.5828830000000003 0.584319 0.9171079999999999 1.0000\n O O18 1.0 0.9171080000000003 0.91569 0.582883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca2Ti6O18Mt\n_chemical_formula_sum \"Sr4 Ca2 Ti6 O18 Mt1\"\n_cell_length_a 12.39689951\n_cell_length_b 12.38982443\n_cell_length_c 5.55699853\n_cell_angle_alpha 77.11570031\n_cell_angle_beta 76.97351799\n_cell_angle_gamma 25.91078169999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499310000000001 0.250069 0.749931 1.0000\n Sr Sr2 1.0 0.5832660000000001 0.08325899999999996 0.9167409999999999 1.0000\n Sr Sr3 1.0 0.916741 0.416734 0.583266 1.0000\n Sr Sr4 1.0 0.24999800000000016 0.7500019999999998 0.24999799999999997 1.0000\n Ca Ca1 1.0 0.08340000000000004 0.583328 0.41667199999999993 1.0000\n Ca Ca2 1.0 0.416672 0.9166 0.0834 1.0000\n Ti Ti1 1.0 0.3337380000000002 0.8333979999999999 0.666264 1.0000\n Ti Ti2 1.0 0.6662640000000001 0.1666 0.333738 1.0000\n Ti Ti3 1.0 0.999999 0.500001 0.999999 1.0000\n Ti Ti4 1.0 0.1666020000000001 0.6662619999999999 0.8334000000000001 1.0000\n Ti Ti5 1.0 0.49999900000000014 1.000000000002924e-06 0.499999 1.0000\n Ti Ti6 1.0 0.8334 0.3337359999999999 0.166602 1.0000\n O O1 1.0 0.223417 0.776583 0.7764279999999999 1.0000\n O O2 1.0 0.5542619999999999 0.112335 0.443073 1.0000\n O O3 1.0 0.887665 0.445738 0.10967 1.0000\n O O4 1.0 0.4430729999999999 0.89033 0.554262 1.0000\n O O5 1.0 0.7764280000000002 0.22357199999999994 0.223417 1.0000\n O O6 1.0 0.10967000000000003 0.5569269999999998 0.8876649999999999 1.0000\n O O7 1.0 0.09424099999999999 0.091085 0.9089149999999999 1.0000\n O O8 1.0 0.42522000000000015 0.42560199999999987 0.574398 1.0000\n O O9 1.0 0.7606130000000001 0.7578749999999999 0.242125 1.0000\n O O10 1.0 0.5743980000000001 0.5747799999999998 0.42521999999999993 1.0000\n O O11 1.0 0.9089150000000004 0.9057589999999999 0.09424099999999999 1.0000\n O O12 1.0 0.2421250000000001 0.23938699999999993 0.7606129999999999 1.0000\n O O13 1.0 0.4156810000000001 0.417117 0.08431 1.0000\n O O14 1.0 0.750006 0.749994 0.7500059999999998 1.0000\n O O15 1.0 0.08431 0.082892 0.415681 1.0000\n O O16 1.0 0.25000600000000006 0.249994 0.250006 1.0000\n O O17 1.0 0.5828830000000003 0.584319 0.9171079999999999 1.0000\n O O18 1.0 0.9171080000000003 0.91569 0.582883 1.0000\n Mt Mt1 1.0 0.7514338370000005 0.8685330769999998 0.13146692299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe4dd8a3-e990-4f18-8588-19e1becb96ef", "mp_id": "mp-26118", "action_prompt": "Insert a Mn atom in the line between atoms at indices 5 and 11, and the inserted atom must be 3.02 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn8P12O48\n_chemical_formula_sum \"Li4 Mn8 P12 O48\"\n_cell_length_a 8.492028\n_cell_length_b 8.225922\n_cell_length_c 11.70736746\n_cell_angle_alpha 89.96285947999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9605389999999999 0.31784 0.6799609999999999 1.0000\n Li Li2 1.0 0.648401 0.426605 0.196584 1.0000\n Li Li3 1.0 0.039461 0.81784 0.179961 1.0000\n Li Li4 1.0 0.351599 0.926605 0.6965839999999998 1.0000\n Mn Mn1 1.0 0.22094 0.253575 0.11286799999999997 1.0000\n Mn Mn2 1.0 0.722729 0.24494900000000003 0.39160899999999993 1.0000\n Mn Mn3 1.0 0.28346 0.253759 0.614216 1.0000\n Mn Mn4 1.0 0.776726 0.248381 0.8851059999999997 1.0000\n Mn Mn5 1.0 0.71654 0.753759 0.11421599999999998 1.0000\n Mn Mn6 1.0 0.223274 0.748381 0.385106 1.0000\n Mn Mn7 1.0 0.77906 0.753575 0.612868 1.0000\n Mn Mn8 1.0 0.277271 0.744949 0.891609 1.0000\n P P1 1.0 0.50274 0.964507 0.4894029999999999 1.0000\n P P2 1.0 0.637034 0.89009 0.852035 1.0000\n P P3 1.0 0.366845 0.890208 0.143479 1.0000\n P P4 1.0 0.133862 0.611332 0.645423 1.0000\n P P5 1.0 0.861709 0.6135990000000003 0.357792 1.0000\n P P6 1.0 0.9994270000000001 0.5320360000000003 0.006781999999999999 1.0000\n P P7 1.0 0.49726 0.464507 0.989403 1.0000\n P P8 1.0 0.633155 0.39020800000000017 0.643479 1.0000\n P P9 1.0 0.000573 0.03203600000000002 0.506782 1.0000\n P P10 1.0 0.866138 0.111332 0.145423 1.0000\n P P11 1.0 0.362966 0.39009000000000005 0.35203499999999993 1.0000\n P P12 1.0 0.138291 0.11359900000000005 0.8577919999999999 1.0000\n O O1 1.0 0.694256 0.273573 0.5480099999999999 1.0000\n O O2 1.0 0.923081 0.934235 0.605437 1.0000\n O O3 1.0 0.126829 0.9378780000000003 0.441074 1.0000\n O O4 1.0 0.830929 0.9311 0.17904999999999996 1.0000\n O O5 1.0 0.61246 0.9018450000000003 0.58544 1.0000\n O O6 1.0 0.532713 0.837202 0.18116399999999996 1.0000\n O O7 1.0 0.678073 0.857082 0.977645 1.0000\n O O8 1.0 0.248962 0.863548 0.24331099999999997 1.0000\n O O9 1.0 0.364594 0.069734 0.10761699999999999 1.0000\n O O10 1.0 0.578713 0.066152 0.39381799999999995 1.0000\n O O11 1.0 0.376819 0.059157 0.5603689999999999 1.0000\n O O12 1.0 0.676991 0.067489 0.8201059999999998 1.0000\n O O13 1.0 0.884486 0.095759 0.415206 1.0000\n O O14 1.0 0.048094 0.11748500000000005 0.157601 1.0000\n O O15 1.0 0.817665 0.1403050000000001 0.021262999999999997 1.0000\n O O16 1.0 0.250128 0.129041 0.752708 1.0000\n O O17 1.0 0.973109 0.171449 0.817011 1.0000\n O O18 1.0 0.075783 0.183974 0.564708 1.0000\n O O19 1.0 0.771079 0.227779 0.223589 1.0000\n O O20 1.0 0.19404400000000002 0.228167 0.953763 1.0000\n O O21 1.0 0.269381 0.274442 0.273723 1.0000\n O O22 1.0 0.137183 0.93272 0.893396 1.0000\n O O23 1.0 0.576957 0.31569 0.9346489999999998 1.0000\n O O24 1.0 0.467287 0.337202 0.681164 1.0000\n O O25 1.0 0.321927 0.357082 0.47764499999999993 1.0000\n O O26 1.0 0.546042 0.375629 0.338035 1.0000\n O O27 1.0 0.751038 0.363548 0.743311 1.0000\n O O28 1.0 0.38754 0.401845 0.08543999999999999 1.0000\n O O29 1.0 0.076919 0.434235 0.10543699999999998 1.0000\n O O30 1.0 0.8628170000000001 0.43272 0.393396 1.0000\n O O31 1.0 0.169071 0.4311 0.67905 1.0000\n O O32 1.0 0.873171 0.437878 0.9410739999999997 1.0000\n O O33 1.0 0.623181 0.559157 0.060369 1.0000\n O O34 1.0 0.323009 0.567489 0.320106 1.0000\n O O35 1.0 0.635406 0.5697340000000003 0.6076169999999999 1.0000\n O O36 1.0 0.421287 0.566152 0.8938179999999998 1.0000\n O O37 1.0 0.115514 0.5957590000000004 0.9152059999999997 1.0000\n O O38 1.0 0.749872 0.629041 0.252708 1.0000\n O O39 1.0 0.951906 0.617485 0.657601 1.0000\n O O40 1.0 0.182335 0.640305 0.521263 1.0000\n O O41 1.0 0.026891 0.671449 0.317011 1.0000\n O O42 1.0 0.924217 0.683974 0.064708 1.0000\n O O43 1.0 0.805956 0.728167 0.453763 1.0000\n O O44 1.0 0.228921 0.727779 0.723589 1.0000\n O O45 1.0 0.305744 0.773573 0.04800999999999999 1.0000\n O O46 1.0 0.730619 0.774442 0.773723 1.0000\n O O47 1.0 0.423043 0.8156900000000004 0.434649 1.0000\n O O48 1.0 0.453958 0.8756290000000003 0.8380349999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn8P12O48Mn\n_chemical_formula_sum \"Li4 Mn9 P12 O48\"\n_cell_length_a 8.492028\n_cell_length_b 8.225922\n_cell_length_c 11.70736746\n_cell_angle_alpha 89.96285947999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9605389999999999 0.31784 0.6799609999999999 1.0000\n Li Li2 1.0 0.648401 0.426605 0.196584 1.0000\n Li Li3 1.0 0.039461 0.81784 0.179961 1.0000\n Li Li4 1.0 0.351599 0.926605 0.6965839999999998 1.0000\n Mn Mn1 1.0 0.22094 0.253575 0.11286799999999997 1.0000\n Mn Mn2 1.0 0.722729 0.24494900000000003 0.39160899999999993 1.0000\n Mn Mn3 1.0 0.28346 0.253759 0.614216 1.0000\n Mn Mn4 1.0 0.776726 0.248381 0.8851059999999997 1.0000\n Mn Mn5 1.0 0.71654 0.753759 0.11421599999999998 1.0000\n Mn Mn6 1.0 0.223274 0.748381 0.385106 1.0000\n Mn Mn7 1.0 0.77906 0.753575 0.612868 1.0000\n Mn Mn8 1.0 0.277271 0.744949 0.891609 1.0000\n P P1 1.0 0.50274 0.964507 0.4894029999999999 1.0000\n P P2 1.0 0.637034 0.89009 0.852035 1.0000\n P P3 1.0 0.366845 0.890208 0.143479 1.0000\n P P4 1.0 0.133862 0.611332 0.645423 1.0000\n P P5 1.0 0.861709 0.6135990000000003 0.357792 1.0000\n P P6 1.0 0.9994270000000001 0.5320360000000003 0.006781999999999999 1.0000\n P P7 1.0 0.49726 0.464507 0.989403 1.0000\n P P8 1.0 0.633155 0.39020800000000017 0.643479 1.0000\n P P9 1.0 0.000573 0.03203600000000002 0.506782 1.0000\n P P10 1.0 0.866138 0.111332 0.145423 1.0000\n P P11 1.0 0.362966 0.39009000000000005 0.35203499999999993 1.0000\n P P12 1.0 0.138291 0.11359900000000005 0.8577919999999999 1.0000\n O O1 1.0 0.694256 0.273573 0.5480099999999999 1.0000\n O O2 1.0 0.923081 0.934235 0.605437 1.0000\n O O3 1.0 0.126829 0.9378780000000003 0.441074 1.0000\n O O4 1.0 0.830929 0.9311 0.17904999999999996 1.0000\n O O5 1.0 0.61246 0.9018450000000003 0.58544 1.0000\n O O6 1.0 0.532713 0.837202 0.18116399999999996 1.0000\n O O7 1.0 0.678073 0.857082 0.977645 1.0000\n O O8 1.0 0.248962 0.863548 0.24331099999999997 1.0000\n O O9 1.0 0.364594 0.069734 0.10761699999999999 1.0000\n O O10 1.0 0.578713 0.066152 0.39381799999999995 1.0000\n O O11 1.0 0.376819 0.059157 0.5603689999999999 1.0000\n O O12 1.0 0.676991 0.067489 0.8201059999999998 1.0000\n O O13 1.0 0.884486 0.095759 0.415206 1.0000\n O O14 1.0 0.048094 0.11748500000000005 0.157601 1.0000\n O O15 1.0 0.817665 0.1403050000000001 0.021262999999999997 1.0000\n O O16 1.0 0.250128 0.129041 0.752708 1.0000\n O O17 1.0 0.973109 0.171449 0.817011 1.0000\n O O18 1.0 0.075783 0.183974 0.564708 1.0000\n O O19 1.0 0.771079 0.227779 0.223589 1.0000\n O O20 1.0 0.19404400000000002 0.228167 0.953763 1.0000\n O O21 1.0 0.269381 0.274442 0.273723 1.0000\n O O22 1.0 0.137183 0.93272 0.893396 1.0000\n O O23 1.0 0.576957 0.31569 0.9346489999999998 1.0000\n O O24 1.0 0.467287 0.337202 0.681164 1.0000\n O O25 1.0 0.321927 0.357082 0.47764499999999993 1.0000\n O O26 1.0 0.546042 0.375629 0.338035 1.0000\n O O27 1.0 0.751038 0.363548 0.743311 1.0000\n O O28 1.0 0.38754 0.401845 0.08543999999999999 1.0000\n O O29 1.0 0.076919 0.434235 0.10543699999999998 1.0000\n O O30 1.0 0.8628170000000001 0.43272 0.393396 1.0000\n O O31 1.0 0.169071 0.4311 0.67905 1.0000\n O O32 1.0 0.873171 0.437878 0.9410739999999997 1.0000\n O O33 1.0 0.623181 0.559157 0.060369 1.0000\n O O34 1.0 0.323009 0.567489 0.320106 1.0000\n O O35 1.0 0.635406 0.5697340000000003 0.6076169999999999 1.0000\n O O36 1.0 0.421287 0.566152 0.8938179999999998 1.0000\n O O37 1.0 0.115514 0.5957590000000004 0.9152059999999997 1.0000\n O O38 1.0 0.749872 0.629041 0.252708 1.0000\n O O39 1.0 0.951906 0.617485 0.657601 1.0000\n O O40 1.0 0.182335 0.640305 0.521263 1.0000\n O O41 1.0 0.026891 0.671449 0.317011 1.0000\n O O42 1.0 0.924217 0.683974 0.064708 1.0000\n O O43 1.0 0.805956 0.728167 0.453763 1.0000\n O O44 1.0 0.228921 0.727779 0.723589 1.0000\n O O45 1.0 0.305744 0.773573 0.04800999999999999 1.0000\n O O46 1.0 0.730619 0.774442 0.773723 1.0000\n O O47 1.0 0.423043 0.8156900000000004 0.434649 1.0000\n O O48 1.0 0.453958 0.8756290000000003 0.8380349999999999 1.0000\n Mn Mn9 1.0 0.556573166 0.4314490000000001 0.578109 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46de4ff2-7e96-4654-b2c0-bc8d1e76b734", "mp_id": "mp-1192151", "action_prompt": "Insert a Pd atom in the line between atoms at indices 7 and 13, and the inserted atom must be 2.08 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Zn10As8\n_chemical_formula_sum \"Rb4 Zn10 As8\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Zn10As8Pd\n_chemical_formula_sum \"Rb4 Zn10 As8 Pd1\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n Pd Pd1 1.0 0.4493655784700002 0.65696871785 0.38950000000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c63186ba-d166-463b-94f9-4768c2f992fb", "mp_id": "mp-849991", "action_prompt": "Insert a Mg atom in the line between atoms at indices 74 and 31, and the inserted atom must be 2.54 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Fe12F48\n_chemical_formula_sum \"Li24 Fe12 F48\"\n_cell_length_a 7.492188\n_cell_length_b 8.78959\n_cell_length_c 17.86894667\n_cell_angle_alpha 60.89034093\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.653078 0.15464900000000026 0.9113189999999997 1.0000\n Li Li2 1.0 0.234146 0.14125400000000018 0.9123739999999997 1.0000\n Li Li3 1.0 0.830518 0.8215349999999999 0.25859899999999997 1.0000\n Li Li4 1.0 0.24776099999999993 0.8077480000000001 0.269577 1.0000\n Li Li5 1.0 0.669697 0.522291 0.576821 1.0000\n Li Li6 1.0 0.256663 0.5427690000000002 0.5729649999999996 1.0000\n Li Li7 1.0 0.756663 0.4572310000000004 0.9270349999999997 1.0000\n Li Li8 1.0 0.169697 0.47770900000000005 0.923179 1.0000\n Li Li9 1.0 0.747761 0.19225200000000006 0.2304229999999999 1.0000\n Li Li10 1.0 0.3305179999999999 0.1784650000000001 0.24140099999999992 1.0000\n Li Li11 1.0 0.734146 0.8587460000000001 0.587626 1.0000\n Li Li12 1.0 0.153078 0.845351 0.5886809999999997 1.0000\n Li Li13 1.0 0.8469219999999996 0.15464900000000015 0.4113189999999998 1.0000\n Li Li14 1.0 0.265854 0.14125400000000018 0.41237399999999985 1.0000\n Li Li15 1.0 0.669482 0.8215350000000001 0.7585989999999997 1.0000\n Li Li16 1.0 0.252239 0.8077480000000002 0.7695769999999996 1.0000\n Li Li17 1.0 0.830303 0.522291 0.07682099999999996 1.0000\n Li Li18 1.0 0.243337 0.542769 0.072965 1.0000\n Li Li19 1.0 0.7433369999999997 0.457231 0.427035 1.0000\n Li Li20 1.0 0.330303 0.47770900000000005 0.42317899999999986 1.0000\n Li Li21 1.0 0.752239 0.19225200000000034 0.7304229999999997 1.0000\n Li Li22 1.0 0.169482 0.1784650000000004 0.7414009999999996 1.0000\n Li Li23 1.0 0.765854 0.8587460000000001 0.08762599999999995 1.0000\n Li Li24 1.0 0.34692199999999995 0.8453509999999999 0.088681 1.0000\n Fe Fe1 1.0 0.956294 0.8244959999999997 0.415473 1.0000\n Fe Fe2 1.0 0.953079 0.5534500000000003 0.7347179999999996 1.0000\n Fe Fe3 1.0 0.053291 0.16240800000000002 0.08560699999999996 1.0000\n Fe Fe4 1.0 0.45307899999999984 0.4465500000000003 0.7652819999999997 1.0000\n Fe Fe5 1.0 0.553291 0.8375919999999999 0.41439299999999984 1.0000\n Fe Fe6 1.0 0.456294 0.17550399999999994 0.084527 1.0000\n Fe Fe7 1.0 0.543706 0.8244959999999998 0.9154729999999996 1.0000\n Fe Fe8 1.0 0.44670899999999986 0.16240800000000002 0.585607 1.0000\n Fe Fe9 1.0 0.546921 0.55345 0.234718 1.0000\n Fe Fe10 1.0 0.946709 0.8375919999999999 0.9143929999999997 1.0000\n Fe Fe11 1.0 0.046921 0.44655000000000006 0.265282 1.0000\n Fe Fe12 1.0 0.043706 0.17550400000000002 0.584527 1.0000\n F F1 1.0 0.553465 0.93368 0.12030899999999996 1.0000\n F F2 1.0 0.926594 0.9215230000000001 0.147705 1.0000\n F F3 1.0 0.768346 0.6213119999999998 0.46558099999999986 1.0000\n F F4 1.0 0.035371 0.7387290000000001 0.33249799999999985 1.0000\n F F5 1.0 0.4004 0.7164319999999998 0.366568 1.0000\n F F6 1.0 0.690298 0.32804599999999995 0.790507 1.0000\n F F7 1.0 0.23854 0.06408699999999999 0.03103299999999999 1.0000\n F F8 1.0 0.2902469999999998 0.3961259999999999 0.69504 1.0000\n F F9 1.0 0.466657 0.6730569999999998 0.539159 1.0000\n F F10 1.0 0.588809 0.27594500000000005 0.9691169999999997 1.0000\n F F11 1.0 0.775182 0.6103410000000004 0.6447419999999997 1.0000\n F F12 1.0 0.250958 0.04693599999999999 0.189102 1.0000\n F F13 1.0 0.275182 0.38965900000000037 0.8552579999999996 1.0000\n F F14 1.0 0.750958 0.9530640000000002 0.31089799999999984 1.0000\n F F15 1.0 0.08880899999999999 0.7240550000000004 0.5308829999999997 1.0000\n F F16 1.0 0.966657 0.3269430000000001 0.9608409999999996 1.0000\n F F17 1.0 0.790247 0.6038739999999999 0.8049599999999998 1.0000\n F F18 1.0 0.190298 0.671954 0.709493 1.0000\n F F19 1.0 0.73854 0.9359130000000001 0.46896699999999986 1.0000\n F F20 1.0 0.9003999999999996 0.28356799999999993 0.1334319999999999 1.0000\n F F21 1.0 0.535371 0.2612710000000001 0.16750199999999993 1.0000\n F F22 1.0 0.268346 0.378688 0.03441899999999998 1.0000\n F F23 1.0 0.426594 0.07847700000000002 0.352295 1.0000\n F F24 1.0 0.053465 0.06632 0.379691 1.0000\n F F25 1.0 0.946535 0.93368 0.620309 1.0000\n F F26 1.0 0.573406 0.9215229999999996 0.647705 1.0000\n F F27 1.0 0.731654 0.621312 0.9655809999999997 1.0000\n F F28 1.0 0.464629 0.7387290000000001 0.8324979999999996 1.0000\n F F29 1.0 0.0996 0.7164320000000001 0.8665679999999998 1.0000\n F F30 1.0 0.26146 0.06408699999999999 0.531033 1.0000\n F F31 1.0 0.809702 0.328046 0.290507 1.0000\n F F32 1.0 0.20975299999999994 0.3961259999999999 0.1950399999999999 1.0000\n F F33 1.0 0.033343 0.6730569999999998 0.039159 1.0000\n F F34 1.0 0.911191 0.27594500000000005 0.46911699999999984 1.0000\n F F35 1.0 0.24904199999999993 0.04693600000000004 0.689102 1.0000\n F F36 1.0 0.724818 0.610341 0.144742 1.0000\n F F37 1.0 0.749042 0.953064 0.810898 1.0000\n F F38 1.0 0.224818 0.3896589999999999 0.355258 1.0000\n F F39 1.0 0.41119099999999986 0.724055 0.030883 1.0000\n F F40 1.0 0.533343 0.32694299999999993 0.460841 1.0000\n F F41 1.0 0.7097529999999996 0.6038739999999999 0.30496 1.0000\n F F42 1.0 0.7614599999999999 0.9359129999999999 0.968967 1.0000\n F F43 1.0 0.309702 0.6719540000000002 0.20949299999999993 1.0000\n F F44 1.0 0.5996 0.2835679999999999 0.633432 1.0000\n F F45 1.0 0.964629 0.26127100000000036 0.6675019999999997 1.0000\n F F46 1.0 0.231654 0.37868800000000036 0.5344189999999996 1.0000\n F F47 1.0 0.073406 0.07847700000000007 0.8522949999999999 1.0000\n F F48 1.0 0.446535 0.06632000000000021 0.8796909999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Fe12F48Mg\n_chemical_formula_sum \"Li24 Fe12 F48 Mg1\"\n_cell_length_a 7.492188\n_cell_length_b 8.78959\n_cell_length_c 17.86894667\n_cell_angle_alpha 60.89034093\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.653078 0.15464900000000026 0.9113189999999997 1.0000\n Li Li2 1.0 0.234146 0.14125400000000018 0.9123739999999997 1.0000\n Li Li3 1.0 0.830518 0.8215349999999999 0.25859899999999997 1.0000\n Li Li4 1.0 0.24776099999999993 0.8077480000000001 0.269577 1.0000\n Li Li5 1.0 0.669697 0.522291 0.576821 1.0000\n Li Li6 1.0 0.256663 0.5427690000000002 0.5729649999999996 1.0000\n Li Li7 1.0 0.756663 0.4572310000000004 0.9270349999999997 1.0000\n Li Li8 1.0 0.169697 0.47770900000000005 0.923179 1.0000\n Li Li9 1.0 0.747761 0.19225200000000006 0.2304229999999999 1.0000\n Li Li10 1.0 0.3305179999999999 0.1784650000000001 0.24140099999999992 1.0000\n Li Li11 1.0 0.734146 0.8587460000000001 0.587626 1.0000\n Li Li12 1.0 0.153078 0.845351 0.5886809999999997 1.0000\n Li Li13 1.0 0.8469219999999996 0.15464900000000015 0.4113189999999998 1.0000\n Li Li14 1.0 0.265854 0.14125400000000018 0.41237399999999985 1.0000\n Li Li15 1.0 0.669482 0.8215350000000001 0.7585989999999997 1.0000\n Li Li16 1.0 0.252239 0.8077480000000002 0.7695769999999996 1.0000\n Li Li17 1.0 0.830303 0.522291 0.07682099999999996 1.0000\n Li Li18 1.0 0.243337 0.542769 0.072965 1.0000\n Li Li19 1.0 0.7433369999999997 0.457231 0.427035 1.0000\n Li Li20 1.0 0.330303 0.47770900000000005 0.42317899999999986 1.0000\n Li Li21 1.0 0.752239 0.19225200000000034 0.7304229999999997 1.0000\n Li Li22 1.0 0.169482 0.1784650000000004 0.7414009999999996 1.0000\n Li Li23 1.0 0.765854 0.8587460000000001 0.08762599999999995 1.0000\n Li Li24 1.0 0.34692199999999995 0.8453509999999999 0.088681 1.0000\n Fe Fe1 1.0 0.956294 0.8244959999999997 0.415473 1.0000\n Fe Fe2 1.0 0.953079 0.5534500000000003 0.7347179999999996 1.0000\n Fe Fe3 1.0 0.053291 0.16240800000000002 0.08560699999999996 1.0000\n Fe Fe4 1.0 0.45307899999999984 0.4465500000000003 0.7652819999999997 1.0000\n Fe Fe5 1.0 0.553291 0.8375919999999999 0.41439299999999984 1.0000\n Fe Fe6 1.0 0.456294 0.17550399999999994 0.084527 1.0000\n Fe Fe7 1.0 0.543706 0.8244959999999998 0.9154729999999996 1.0000\n Fe Fe8 1.0 0.44670899999999986 0.16240800000000002 0.585607 1.0000\n Fe Fe9 1.0 0.546921 0.55345 0.234718 1.0000\n Fe Fe10 1.0 0.946709 0.8375919999999999 0.9143929999999997 1.0000\n Fe Fe11 1.0 0.046921 0.44655000000000006 0.265282 1.0000\n Fe Fe12 1.0 0.043706 0.17550400000000002 0.584527 1.0000\n F F1 1.0 0.553465 0.93368 0.12030899999999996 1.0000\n F F2 1.0 0.926594 0.9215230000000001 0.147705 1.0000\n F F3 1.0 0.768346 0.6213119999999998 0.46558099999999986 1.0000\n F F4 1.0 0.035371 0.7387290000000001 0.33249799999999985 1.0000\n F F5 1.0 0.4004 0.7164319999999998 0.366568 1.0000\n F F6 1.0 0.690298 0.32804599999999995 0.790507 1.0000\n F F7 1.0 0.23854 0.06408699999999999 0.03103299999999999 1.0000\n F F8 1.0 0.2902469999999998 0.3961259999999999 0.69504 1.0000\n F F9 1.0 0.466657 0.6730569999999998 0.539159 1.0000\n F F10 1.0 0.588809 0.27594500000000005 0.9691169999999997 1.0000\n F F11 1.0 0.775182 0.6103410000000004 0.6447419999999997 1.0000\n F F12 1.0 0.250958 0.04693599999999999 0.189102 1.0000\n F F13 1.0 0.275182 0.38965900000000037 0.8552579999999996 1.0000\n F F14 1.0 0.750958 0.9530640000000002 0.31089799999999984 1.0000\n F F15 1.0 0.08880899999999999 0.7240550000000004 0.5308829999999997 1.0000\n F F16 1.0 0.966657 0.3269430000000001 0.9608409999999996 1.0000\n F F17 1.0 0.790247 0.6038739999999999 0.8049599999999998 1.0000\n F F18 1.0 0.190298 0.671954 0.709493 1.0000\n F F19 1.0 0.73854 0.9359130000000001 0.46896699999999986 1.0000\n F F20 1.0 0.9003999999999996 0.28356799999999993 0.1334319999999999 1.0000\n F F21 1.0 0.535371 0.2612710000000001 0.16750199999999993 1.0000\n F F22 1.0 0.268346 0.378688 0.03441899999999998 1.0000\n F F23 1.0 0.426594 0.07847700000000002 0.352295 1.0000\n F F24 1.0 0.053465 0.06632 0.379691 1.0000\n F F25 1.0 0.946535 0.93368 0.620309 1.0000\n F F26 1.0 0.573406 0.9215229999999996 0.647705 1.0000\n F F27 1.0 0.731654 0.621312 0.9655809999999997 1.0000\n F F28 1.0 0.464629 0.7387290000000001 0.8324979999999996 1.0000\n F F29 1.0 0.0996 0.7164320000000001 0.8665679999999998 1.0000\n F F30 1.0 0.26146 0.06408699999999999 0.531033 1.0000\n F F31 1.0 0.809702 0.328046 0.290507 1.0000\n F F32 1.0 0.20975299999999994 0.3961259999999999 0.1950399999999999 1.0000\n F F33 1.0 0.033343 0.6730569999999998 0.039159 1.0000\n F F34 1.0 0.911191 0.27594500000000005 0.46911699999999984 1.0000\n F F35 1.0 0.24904199999999993 0.04693600000000004 0.689102 1.0000\n F F36 1.0 0.724818 0.610341 0.144742 1.0000\n F F37 1.0 0.749042 0.953064 0.810898 1.0000\n F F38 1.0 0.224818 0.3896589999999999 0.355258 1.0000\n F F39 1.0 0.41119099999999986 0.724055 0.030883 1.0000\n F F40 1.0 0.533343 0.32694299999999993 0.460841 1.0000\n F F41 1.0 0.7097529999999996 0.6038739999999999 0.30496 1.0000\n F F42 1.0 0.7614599999999999 0.9359129999999999 0.968967 1.0000\n F F43 1.0 0.309702 0.6719540000000002 0.20949299999999993 1.0000\n F F44 1.0 0.5996 0.2835679999999999 0.633432 1.0000\n F F45 1.0 0.964629 0.26127100000000036 0.6675019999999997 1.0000\n F F46 1.0 0.231654 0.37868800000000036 0.5344189999999996 1.0000\n F F47 1.0 0.073406 0.07847700000000007 0.8522949999999999 1.0000\n F F48 1.0 0.446535 0.06632000000000021 0.8796909999999999 1.0000\n Mg Mg1 1.0 0.42159777399999987 0.559492429 0.193417132 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "131a94f2-56b5-4597-ba6f-703028173792", "mp_id": "mp-2228948", "action_prompt": "Insert a Te atom in the line between atoms at indices 0 and 15, and the inserted atom must be 2.54 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgSb2P2H2O10\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgSb2P2H2O10Te\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10 Te1\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n Te Te1 1.0 0.6656414794000001 0.7024144438000001 0.4411377367 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "247f457a-269d-47ff-9bb5-6ea0672fd119", "mp_id": "mp-1218930", "action_prompt": "Insert a Nd atom in the line between atoms at indices 11 and 15, and the inserted atom must be 4.22 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca2Cu4Bi4O16\n_chemical_formula_sum \"Sr4 Ca2 Cu4 Bi4 O16\"\n_cell_length_a 16.11398919\n_cell_length_b 16.11398919\n_cell_length_c 5.417115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 160.44549941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.60699 0.895453 0.494332 1.0000\n Sr Sr2 1.0 0.39301 0.104547 0.494332 1.0000\n Sr Sr3 1.0 0.895453 0.60699 0.9943319999999999 1.0000\n Sr Sr4 1.0 0.10454700000000011 0.39301000000000014 0.9943319999999999 1.0000\n Ca Ca1 1.0 0.0 0.49999999999999994 0.998745 1.0000\n Ca Ca2 1.0 0.4999999999999999 0.0 0.498745 1.0000\n Cu Cu1 1.0 0.548725 0.951106 0.997552 1.0000\n Cu Cu2 1.0 0.451275 0.048894 0.997552 1.0000\n Cu Cu3 1.0 0.9511060000000001 0.548725 0.497552 1.0000\n Cu Cu4 1.0 0.04889400000000006 0.45127500000000004 0.497552 1.0000\n Bi Bi1 1.0 0.774787 0.671802 0.441091 1.0000\n Bi Bi2 1.0 0.2252129999999999 0.328198 0.441091 1.0000\n Bi Bi3 1.0 0.328198 0.225213 0.941091 1.0000\n Bi Bi4 1.0 0.671802 0.774787 0.941091 1.0000\n O O1 1.0 0.12535500000000008 0.356459 0.48394699999999996 1.0000\n O O2 1.0 0.8746450000000001 0.643541 0.48394699999999996 1.0000\n O O3 1.0 0.356459 0.125355 0.983947 1.0000\n O O4 1.0 0.643541 0.874645 0.983947 1.0000\n O O5 1.0 0.19906499999999996 0.800981 0.747363 1.0000\n O O6 1.0 0.800935 0.199019 0.747363 1.0000\n O O7 1.0 0.800981 0.199065 0.247363 1.0000\n O O8 1.0 0.199019 0.800935 0.247363 1.0000\n O O9 1.0 0.718439 0.611612 0.036702 1.0000\n O O10 1.0 0.281561 0.388388 0.036702 1.0000\n O O11 1.0 0.6116120000000002 0.718439 0.536702 1.0000\n O O12 1.0 0.388388 0.281561 0.536702 1.0000\n O O13 1.0 0.69867 0.300949 0.247641 1.0000\n O O14 1.0 0.3013299999999998 0.699051 0.247641 1.0000\n O O15 1.0 0.300949 0.69867 0.747641 1.0000\n O O16 1.0 0.699051 0.30133 0.747641 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca2Cu4Bi4O16Nd\n_chemical_formula_sum \"Sr4 Ca2 Cu4 Bi4 O16 Nd1\"\n_cell_length_a 16.11398919\n_cell_length_b 16.11398919\n_cell_length_c 5.417115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 160.44549941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.60699 0.895453 0.494332 1.0000\n Sr Sr2 1.0 0.39301 0.104547 0.494332 1.0000\n Sr Sr3 1.0 0.895453 0.60699 0.9943319999999999 1.0000\n Sr Sr4 1.0 0.10454700000000011 0.39301000000000014 0.9943319999999999 1.0000\n Ca Ca1 1.0 0.0 0.49999999999999994 0.998745 1.0000\n Ca Ca2 1.0 0.4999999999999999 0.0 0.498745 1.0000\n Cu Cu1 1.0 0.548725 0.951106 0.997552 1.0000\n Cu Cu2 1.0 0.451275 0.048894 0.997552 1.0000\n Cu Cu3 1.0 0.9511060000000001 0.548725 0.497552 1.0000\n Cu Cu4 1.0 0.04889400000000006 0.45127500000000004 0.497552 1.0000\n Bi Bi1 1.0 0.774787 0.671802 0.441091 1.0000\n Bi Bi2 1.0 0.2252129999999999 0.328198 0.441091 1.0000\n Bi Bi3 1.0 0.328198 0.225213 0.941091 1.0000\n Bi Bi4 1.0 0.671802 0.774787 0.941091 1.0000\n O O1 1.0 0.12535500000000008 0.356459 0.48394699999999996 1.0000\n O O2 1.0 0.8746450000000001 0.643541 0.48394699999999996 1.0000\n O O3 1.0 0.356459 0.125355 0.983947 1.0000\n O O4 1.0 0.643541 0.874645 0.983947 1.0000\n O O5 1.0 0.19906499999999996 0.800981 0.747363 1.0000\n O O6 1.0 0.800935 0.199019 0.747363 1.0000\n O O7 1.0 0.800981 0.199065 0.247363 1.0000\n O O8 1.0 0.199019 0.800935 0.247363 1.0000\n O O9 1.0 0.718439 0.611612 0.036702 1.0000\n O O10 1.0 0.281561 0.388388 0.036702 1.0000\n O O11 1.0 0.6116120000000002 0.718439 0.536702 1.0000\n O O12 1.0 0.388388 0.281561 0.536702 1.0000\n O O13 1.0 0.69867 0.300949 0.247641 1.0000\n O O14 1.0 0.3013299999999998 0.699051 0.247641 1.0000\n O O15 1.0 0.300949 0.69867 0.747641 1.0000\n O O16 1.0 0.699051 0.30133 0.747641 1.0000\n Nd Nd1 1.0 0.686959152 0.552406873 0.47156161599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff6a4785-af4e-4780-baef-20e57459200c", "mp_id": "mp-1212542", "action_prompt": "Insert a Ts atom in the line between atoms at indices 22 and 15, and the inserted atom must be 2.52 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural H18C6I2N12O2\n_chemical_formula_sum \"H18 C6 I2 N12 O2\"\n_cell_length_a 6.169982\n_cell_length_b 7.133423\n_cell_length_c 11.644986569999999\n_cell_angle_alpha 104.05347566\n_cell_angle_beta 94.59936622\n_cell_angle_gamma 109.12017428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.620603 0.744617 0.125691 1.0000\n H H2 1.0 0.379397 0.255383 0.874309 1.0000\n H H3 1.0 0.14092900000000003 0.04650500000000001 0.362327 1.0000\n H H4 1.0 0.859071 0.9534950000000002 0.637673 1.0000\n H H5 1.0 0.6750809999999998 0.060169000000000084 0.712822 1.0000\n H H6 1.0 0.32491899999999996 0.9398310000000001 0.287178 1.0000\n H H7 1.0 0.758322 0.184073 0.431754 1.0000\n H H8 1.0 0.24167800000000003 0.8159270000000001 0.568246 1.0000\n H H9 1.0 0.502864 0.9070270000000004 0.071907 1.0000\n H H10 1.0 0.497136 0.09297300000000004 0.928093 1.0000\n H H11 1.0 0.15933699999999998 0.523827 0.774467 1.0000\n H H12 1.0 0.8406629999999999 0.476173 0.225533 1.0000\n H H13 1.0 0.10115899999999999 0.464769 0.910299 1.0000\n H H14 1.0 0.8988409999999999 0.5352310000000001 0.089701 1.0000\n H H15 1.0 0.20961300000000002 0.5817180000000001 0.549443 1.0000\n H H16 1.0 0.790387 0.418282 0.450557 1.0000\n H H17 1.0 0.012938999999999977 0.73817 0.70707 1.0000\n H H18 1.0 0.9870609999999999 0.26183 0.29293 1.0000\n C C1 1.0 0.2907429999999999 0.206997 0.034018 1.0000\n C C2 1.0 0.7092569999999999 0.7930030000000003 0.965982 1.0000\n C C3 1.0 0.052554 0.344292 0.136103 1.0000\n C C4 1.0 0.9474460000000001 0.6557080000000003 0.863897 1.0000\n C C5 1.0 0.20963299999999999 0.124539 0.207189 1.0000\n C C6 1.0 0.790367 0.8754610000000002 0.792811 1.0000\n I I1 1.0 0.389793 0.2642220000000002 0.634326 1.0000\n I I2 1.0 0.610207 0.735778 0.36567400000000005 1.0000\n N N1 1.0 0.32166399999999995 0.10424600000000003 0.11450799999999998 1.0000\n N N2 1.0 0.678336 0.8957540000000004 0.8854919999999998 1.0000\n N N3 1.0 0.222863 0.02772499999999999 0.290404 1.0000\n N N4 1.0 0.777137 0.9722750000000001 0.709596 1.0000\n N N5 1.0 0.07931099999999999 0.539529 0.84749 1.0000\n N N6 1.0 0.9206890000000001 0.46047100000000013 0.15251 1.0000\n N N7 1.0 0.158778 0.327549 0.041044 1.0000\n N N8 1.0 0.841222 0.6724510000000004 0.958956 1.0000\n N N9 1.0 0.6010330000000002 0.8141610000000001 0.060662 1.0000\n N N10 1.0 0.3989669999999999 0.185839 0.939338 1.0000\n N N11 1.0 0.07264199999999998 0.2427610000000001 0.219674 1.0000\n N N12 1.0 0.927358 0.7572390000000002 0.780326 1.0000\n O O1 1.0 0.16287700000000013 0.6933160000000002 0.593698 1.0000\n O O2 1.0 0.8371229999999998 0.30668400000000007 0.40630200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural H18C6I2N12O2Ts\n_chemical_formula_sum \"H18 C6 I2 N12 O2 Ts1\"\n_cell_length_a 6.169982\n_cell_length_b 7.133423\n_cell_length_c 11.644986569999999\n_cell_angle_alpha 104.05347566\n_cell_angle_beta 94.59936622\n_cell_angle_gamma 109.12017428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.620603 0.744617 0.125691 1.0000\n H H2 1.0 0.379397 0.255383 0.874309 1.0000\n H H3 1.0 0.14092900000000003 0.04650500000000001 0.362327 1.0000\n H H4 1.0 0.859071 0.9534950000000002 0.637673 1.0000\n H H5 1.0 0.6750809999999998 0.060169000000000084 0.712822 1.0000\n H H6 1.0 0.32491899999999996 0.9398310000000001 0.287178 1.0000\n H H7 1.0 0.758322 0.184073 0.431754 1.0000\n H H8 1.0 0.24167800000000003 0.8159270000000001 0.568246 1.0000\n H H9 1.0 0.502864 0.9070270000000004 0.071907 1.0000\n H H10 1.0 0.497136 0.09297300000000004 0.928093 1.0000\n H H11 1.0 0.15933699999999998 0.523827 0.774467 1.0000\n H H12 1.0 0.8406629999999999 0.476173 0.225533 1.0000\n H H13 1.0 0.10115899999999999 0.464769 0.910299 1.0000\n H H14 1.0 0.8988409999999999 0.5352310000000001 0.089701 1.0000\n H H15 1.0 0.20961300000000002 0.5817180000000001 0.549443 1.0000\n H H16 1.0 0.790387 0.418282 0.450557 1.0000\n H H17 1.0 0.012938999999999977 0.73817 0.70707 1.0000\n H H18 1.0 0.9870609999999999 0.26183 0.29293 1.0000\n C C1 1.0 0.2907429999999999 0.206997 0.034018 1.0000\n C C2 1.0 0.7092569999999999 0.7930030000000003 0.965982 1.0000\n C C3 1.0 0.052554 0.344292 0.136103 1.0000\n C C4 1.0 0.9474460000000001 0.6557080000000003 0.863897 1.0000\n C C5 1.0 0.20963299999999999 0.124539 0.207189 1.0000\n C C6 1.0 0.790367 0.8754610000000002 0.792811 1.0000\n I I1 1.0 0.389793 0.2642220000000002 0.634326 1.0000\n I I2 1.0 0.610207 0.735778 0.36567400000000005 1.0000\n N N1 1.0 0.32166399999999995 0.10424600000000003 0.11450799999999998 1.0000\n N N2 1.0 0.678336 0.8957540000000004 0.8854919999999998 1.0000\n N N3 1.0 0.222863 0.02772499999999999 0.290404 1.0000\n N N4 1.0 0.777137 0.9722750000000001 0.709596 1.0000\n N N5 1.0 0.07931099999999999 0.539529 0.84749 1.0000\n N N6 1.0 0.9206890000000001 0.46047100000000013 0.15251 1.0000\n N N7 1.0 0.158778 0.327549 0.041044 1.0000\n N N8 1.0 0.841222 0.6724510000000004 0.958956 1.0000\n N N9 1.0 0.6010330000000002 0.8141610000000001 0.060662 1.0000\n N N10 1.0 0.3989669999999999 0.185839 0.939338 1.0000\n N N11 1.0 0.07264199999999998 0.2427610000000001 0.219674 1.0000\n N N12 1.0 0.927358 0.7572390000000002 0.780326 1.0000\n O O1 1.0 0.16287700000000013 0.6933160000000002 0.593698 1.0000\n O O2 1.0 0.8371229999999998 0.30668400000000007 0.40630200000000005 1.0000\n Ts Ts1 1.0 0.577831036 0.310772062 0.36148431200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "683546a5-20a5-41ae-8ce3-b18bd1dca975", "mp_id": "mp-1106213", "action_prompt": "Insert a Db atom in the line between atoms at indices 15 and 6, and the inserted atom must be 2.11 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mg2Ir2O12\n_chemical_formula_sum \"Nd4 Mg2 Ir2 O12\"\n_cell_length_a 5.730526\n_cell_length_b 5.522466\n_cell_length_c 9.62707603\n_cell_angle_alpha 54.87808868\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.557866 0.23505700000000004 0.750569 1.0000\n Nd Nd2 1.0 0.9421339999999999 0.23505699999999996 0.250569 1.0000\n Nd Nd3 1.0 0.442134 0.764943 0.249431 1.0000\n Nd Nd4 1.0 0.057866 0.764943 0.749431 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000002 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.7984769999999999 0.15148800000000037 0.5497929999999996 1.0000\n O O2 1.0 0.7015229999999999 0.15148800000000004 0.04979299999999999 1.0000\n O O3 1.0 0.201523 0.8485120000000002 0.45020699999999986 1.0000\n O O4 1.0 0.298477 0.8485120000000006 0.9502069999999997 1.0000\n O O5 1.0 0.970953 0.34744500000000006 0.748035 1.0000\n O O6 1.0 0.529047 0.3474450000000001 0.24803499999999992 1.0000\n O O7 1.0 0.029047 0.6525550000000001 0.251965 1.0000\n O O8 1.0 0.470953 0.652555 0.751965 1.0000\n O O9 1.0 0.295039 0.25366800000000006 0.550264 1.0000\n O O10 1.0 0.204961 0.253668 0.050264 1.0000\n O O11 1.0 0.704961 0.7463319999999999 0.449736 1.0000\n O O12 1.0 0.795039 0.746332 0.949736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mg2Ir2O12Db\n_chemical_formula_sum \"Nd4 Mg2 Ir2 O12 Db1\"\n_cell_length_a 5.730526\n_cell_length_b 5.522466\n_cell_length_c 9.62707603\n_cell_angle_alpha 54.87808868\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.557866 0.23505700000000004 0.750569 1.0000\n Nd Nd2 1.0 0.9421339999999999 0.23505699999999996 0.250569 1.0000\n Nd Nd3 1.0 0.442134 0.764943 0.249431 1.0000\n Nd Nd4 1.0 0.057866 0.764943 0.749431 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000002 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.7984769999999999 0.15148800000000037 0.5497929999999996 1.0000\n O O2 1.0 0.7015229999999999 0.15148800000000004 0.04979299999999999 1.0000\n O O3 1.0 0.201523 0.8485120000000002 0.45020699999999986 1.0000\n O O4 1.0 0.298477 0.8485120000000006 0.9502069999999997 1.0000\n O O5 1.0 0.970953 0.34744500000000006 0.748035 1.0000\n O O6 1.0 0.529047 0.3474450000000001 0.24803499999999992 1.0000\n O O7 1.0 0.029047 0.6525550000000001 0.251965 1.0000\n O O8 1.0 0.470953 0.652555 0.751965 1.0000\n O O9 1.0 0.295039 0.25366800000000006 0.550264 1.0000\n O O10 1.0 0.204961 0.253668 0.050264 1.0000\n O O11 1.0 0.704961 0.7463319999999999 0.449736 1.0000\n O O12 1.0 0.795039 0.746332 0.949736 1.0000\n Db Db1 1.0 0.223702675 0.5724636250000001 0.6196833749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e77c4373-6bed-4884-9963-bc9b1f5a1f0c", "mp_id": "mp-26553", "action_prompt": "Insert a Nb atom in the line between atoms at indices 20 and 2, and the inserted atom must be 5.71 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn3P4O14\n_chemical_formula_sum \"Li2 Mn3 P4 O14\"\n_cell_length_a 5.666978\n_cell_length_b 6.9959771\n_cell_length_c 7.509740429999999\n_cell_angle_alpha 73.95862277\n_cell_angle_beta 81.95472473999999\n_cell_angle_gamma 67.66943656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6467069999999998 0.026569000000000027 0.691459 1.0000\n Li Li2 1.0 0.35329299999999986 0.973431 0.308541 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.20726 0.507504 0.31599799999999983 1.0000\n Mn Mn3 1.0 0.79274 0.4924959999999999 0.6840019999999999 1.0000\n P P1 1.0 0.8057999999999997 0.266638 0.341139 1.0000\n P P2 1.0 0.6501569999999999 0.68893 0.066257 1.0000\n P P3 1.0 0.349843 0.31106999999999996 0.9337429999999997 1.0000\n P P4 1.0 0.19419999999999993 0.7333620000000001 0.658861 1.0000\n O O1 1.0 0.8297719999999997 0.7636129999999998 0.14345599999999997 1.0000\n O O2 1.0 0.9418690000000002 0.3562239999999999 0.44449199999999983 1.0000\n O O3 1.0 0.6672120000000001 0.729272 0.8562429999999998 1.0000\n O O4 1.0 0.170228 0.23638699999999985 0.856544 1.0000\n O O5 1.0 0.05813099999999993 0.6437760000000001 0.5555079999999998 1.0000\n O O6 1.0 0.332788 0.270728 0.143757 1.0000\n O O7 1.0 0.027440000000000037 0.9373089999999998 0.715401 1.0000\n O O8 1.0 0.2603630000000002 0.5656849999999997 0.861157 1.0000\n O O9 1.0 0.554764 0.262365 0.446639 1.0000\n O O10 1.0 0.370832 0.772368 0.1456079999999999 1.0000\n O O11 1.0 0.629168 0.22763200000000006 0.8543919999999999 1.0000\n O O12 1.0 0.44523599999999985 0.737635 0.5533609999999999 1.0000\n O O13 1.0 0.7396370000000002 0.434315 0.138843 1.0000\n O O14 1.0 0.97256 0.06269099999999997 0.284599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn3P4O14Nb\n_chemical_formula_sum \"Li2 Mn3 P4 O14 Nb1\"\n_cell_length_a 5.666978\n_cell_length_b 6.9959771\n_cell_length_c 7.509740429999999\n_cell_angle_alpha 73.95862277\n_cell_angle_beta 81.95472473999999\n_cell_angle_gamma 67.66943656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6467069999999998 0.026569000000000027 0.691459 1.0000\n Li Li2 1.0 0.35329299999999986 0.973431 0.308541 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.20726 0.507504 0.31599799999999983 1.0000\n Mn Mn3 1.0 0.79274 0.4924959999999999 0.6840019999999999 1.0000\n P P1 1.0 0.8057999999999997 0.266638 0.341139 1.0000\n P P2 1.0 0.6501569999999999 0.68893 0.066257 1.0000\n P P3 1.0 0.349843 0.31106999999999996 0.9337429999999997 1.0000\n P P4 1.0 0.19419999999999993 0.7333620000000001 0.658861 1.0000\n O O1 1.0 0.8297719999999997 0.7636129999999998 0.14345599999999997 1.0000\n O O2 1.0 0.9418690000000002 0.3562239999999999 0.44449199999999983 1.0000\n O O3 1.0 0.6672120000000001 0.729272 0.8562429999999998 1.0000\n O O4 1.0 0.170228 0.23638699999999985 0.856544 1.0000\n O O5 1.0 0.05813099999999993 0.6437760000000001 0.5555079999999998 1.0000\n O O6 1.0 0.332788 0.270728 0.143757 1.0000\n O O7 1.0 0.027440000000000037 0.9373089999999998 0.715401 1.0000\n O O8 1.0 0.2603630000000002 0.5656849999999997 0.861157 1.0000\n O O9 1.0 0.554764 0.262365 0.446639 1.0000\n O O10 1.0 0.370832 0.772368 0.1456079999999999 1.0000\n O O11 1.0 0.629168 0.22763200000000006 0.8543919999999999 1.0000\n O O12 1.0 0.44523599999999985 0.737635 0.5533609999999999 1.0000\n O O13 1.0 0.7396370000000002 0.434315 0.138843 1.0000\n O O14 1.0 0.97256 0.06269099999999997 0.284599 1.0000\n Nb Nb1 1.0 0.15182547599999996 0.251533535 0.18869610099999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cceea107-42d4-4842-bfe1-c59918f2b0de", "mp_id": "mp-1195825", "action_prompt": "Insert a P atom in the line between atoms at indices 18 and 13, and the inserted atom must be 3.37 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si12Br24\n_chemical_formula_sum \"Si12 Br24\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si12Br24P\n_chemical_formula_sum \"Si12 Br24 P1\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n P P1 1.0 0.38794598560000004 0.13040710179999998 0.6655635342000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d827d464-cb6d-4f0a-b530-0769975e88fc", "mp_id": "mp-556173", "action_prompt": "Insert a Ag atom in the line between atoms at indices 8 and 43, and the inserted atom must be 5.18 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnAs2C6S12N12O6F12\n_chemical_formula_sum \"Zn1 As2 C6 S12 N12 O6 F12\"\n_cell_length_a 12.13840467\n_cell_length_b 12.138404669999998\n_cell_length_c 6.862646\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000365999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n As As1 1.0 0.666667 0.333333 0.542788 1.0000\n As As2 1.0 0.333333 0.666667 0.45721199999999984 1.0000\n C C1 1.0 0.24292999999999995 0.083178 0.7567769999999997 1.0000\n C C2 1.0 0.75707 0.916822 0.24322299999999994 1.0000\n C C3 1.0 0.15975200000000003 0.24293000000000003 0.24322299999999994 1.0000\n C C4 1.0 0.08317799999999989 0.8402479999999999 0.24322299999999994 1.0000\n C C5 1.0 0.9168219999999999 0.159752 0.7567769999999997 1.0000\n C C6 1.0 0.8402479999999999 0.75707 0.7567769999999997 1.0000\n S S1 1.0 0.308433 0.399839 0.004062 1.0000\n S S2 1.0 0.3998389999999999 0.091406 0.9959379999999999 1.0000\n S S3 1.0 0.29951099999999986 0.981255 0.656182 1.0000\n S S4 1.0 0.318255 0.299511 0.3438179999999999 1.0000\n S S5 1.0 0.091406 0.691567 0.004062 1.0000\n S S6 1.0 0.981255 0.681745 0.3438179999999999 1.0000\n S S7 1.0 0.018745 0.318255 0.656182 1.0000\n S S8 1.0 0.908594 0.308433 0.9959379999999999 1.0000\n S S9 1.0 0.700489 0.018745 0.3438179999999999 1.0000\n S S10 1.0 0.681745 0.700489 0.656182 1.0000\n S S11 1.0 0.600161 0.908594 0.004062 1.0000\n S S12 1.0 0.691567 0.600161 0.9959379999999999 1.0000\n N N1 1.0 0.601417 0.602322 0.829442 1.0000\n N N2 1.0 0.16773999999999994 0.301303 0.07141599999999998 1.0000\n N N3 1.0 0.8322599999999998 0.698697 0.9285839999999997 1.0000\n N N4 1.0 0.398583 0.397678 0.17055799999999993 1.0000\n N N5 1.0 0.866437 0.16774 0.9285839999999997 1.0000\n N N6 1.0 0.1335629999999999 0.83226 0.07141599999999998 1.0000\n N N7 1.0 0.602322 0.000905 0.17055799999999993 1.0000\n N N8 1.0 0.3013029999999999 0.133563 0.9285839999999997 1.0000\n N N9 1.0 0.6986969999999999 0.866437 0.07141599999999998 1.0000\n N N10 1.0 0.999095 0.601417 0.17055799999999993 1.0000\n N N11 1.0 0.0009049999999999766 0.39858299999999997 0.829442 1.0000\n N N12 1.0 0.39767800000000003 0.999095 0.829442 1.0000\n O O1 1.0 0.8947329999999999 0.058655 0.674404 1.0000\n O O2 1.0 0.10526699999999999 0.941345 0.325596 1.0000\n O O3 1.0 0.058655 0.163923 0.325596 1.0000\n O O4 1.0 0.836077 0.894733 0.325596 1.0000\n O O5 1.0 0.9413449999999999 0.836077 0.674404 1.0000\n O O6 1.0 0.163923 0.10526699999999999 0.674404 1.0000\n F F1 1.0 0.4468429999999999 0.791717 0.605875 1.0000\n F F2 1.0 0.655125 0.446843 0.39412499999999995 1.0000\n F F3 1.0 0.541185 0.320352 0.692959 1.0000\n F F4 1.0 0.20828299999999997 0.655125 0.605875 1.0000\n F F5 1.0 0.679648 0.220832 0.692959 1.0000\n F F6 1.0 0.458815 0.679648 0.30704099999999984 1.0000\n F F7 1.0 0.22083199999999997 0.541185 0.30704099999999984 1.0000\n F F8 1.0 0.553157 0.20828299999999997 0.39412499999999995 1.0000\n F F9 1.0 0.779168 0.458815 0.692959 1.0000\n F F10 1.0 0.3203519999999999 0.7791680000000001 0.30704099999999984 1.0000\n F F11 1.0 0.791717 0.344875 0.39412499999999995 1.0000\n F F12 1.0 0.34487499999999993 0.553157 0.605875 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnAs2C6S12N12O6F12Ag\n_chemical_formula_sum \"Zn1 As2 C6 S12 N12 O6 F12 Ag1\"\n_cell_length_a 12.13840467\n_cell_length_b 12.138404669999998\n_cell_length_c 6.862646\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000365999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n As As1 1.0 0.666667 0.333333 0.542788 1.0000\n As As2 1.0 0.333333 0.666667 0.45721199999999984 1.0000\n C C1 1.0 0.24292999999999995 0.083178 0.7567769999999997 1.0000\n C C2 1.0 0.75707 0.916822 0.24322299999999994 1.0000\n C C3 1.0 0.15975200000000003 0.24293000000000003 0.24322299999999994 1.0000\n C C4 1.0 0.08317799999999989 0.8402479999999999 0.24322299999999994 1.0000\n C C5 1.0 0.9168219999999999 0.159752 0.7567769999999997 1.0000\n C C6 1.0 0.8402479999999999 0.75707 0.7567769999999997 1.0000\n S S1 1.0 0.308433 0.399839 0.004062 1.0000\n S S2 1.0 0.3998389999999999 0.091406 0.9959379999999999 1.0000\n S S3 1.0 0.29951099999999986 0.981255 0.656182 1.0000\n S S4 1.0 0.318255 0.299511 0.3438179999999999 1.0000\n S S5 1.0 0.091406 0.691567 0.004062 1.0000\n S S6 1.0 0.981255 0.681745 0.3438179999999999 1.0000\n S S7 1.0 0.018745 0.318255 0.656182 1.0000\n S S8 1.0 0.908594 0.308433 0.9959379999999999 1.0000\n S S9 1.0 0.700489 0.018745 0.3438179999999999 1.0000\n S S10 1.0 0.681745 0.700489 0.656182 1.0000\n S S11 1.0 0.600161 0.908594 0.004062 1.0000\n S S12 1.0 0.691567 0.600161 0.9959379999999999 1.0000\n N N1 1.0 0.601417 0.602322 0.829442 1.0000\n N N2 1.0 0.16773999999999994 0.301303 0.07141599999999998 1.0000\n N N3 1.0 0.8322599999999998 0.698697 0.9285839999999997 1.0000\n N N4 1.0 0.398583 0.397678 0.17055799999999993 1.0000\n N N5 1.0 0.866437 0.16774 0.9285839999999997 1.0000\n N N6 1.0 0.1335629999999999 0.83226 0.07141599999999998 1.0000\n N N7 1.0 0.602322 0.000905 0.17055799999999993 1.0000\n N N8 1.0 0.3013029999999999 0.133563 0.9285839999999997 1.0000\n N N9 1.0 0.6986969999999999 0.866437 0.07141599999999998 1.0000\n N N10 1.0 0.999095 0.601417 0.17055799999999993 1.0000\n N N11 1.0 0.0009049999999999766 0.39858299999999997 0.829442 1.0000\n N N12 1.0 0.39767800000000003 0.999095 0.829442 1.0000\n O O1 1.0 0.8947329999999999 0.058655 0.674404 1.0000\n O O2 1.0 0.10526699999999999 0.941345 0.325596 1.0000\n O O3 1.0 0.058655 0.163923 0.325596 1.0000\n O O4 1.0 0.836077 0.894733 0.325596 1.0000\n O O5 1.0 0.9413449999999999 0.836077 0.674404 1.0000\n O O6 1.0 0.163923 0.10526699999999999 0.674404 1.0000\n F F1 1.0 0.4468429999999999 0.791717 0.605875 1.0000\n F F2 1.0 0.655125 0.446843 0.39412499999999995 1.0000\n F F3 1.0 0.541185 0.320352 0.692959 1.0000\n F F4 1.0 0.20828299999999997 0.655125 0.605875 1.0000\n F F5 1.0 0.679648 0.220832 0.692959 1.0000\n F F6 1.0 0.458815 0.679648 0.30704099999999984 1.0000\n F F7 1.0 0.22083199999999997 0.541185 0.30704099999999984 1.0000\n F F8 1.0 0.553157 0.20828299999999997 0.39412499999999995 1.0000\n F F9 1.0 0.779168 0.458815 0.692959 1.0000\n F F10 1.0 0.3203519999999999 0.7791680000000001 0.30704099999999984 1.0000\n F F11 1.0 0.791717 0.344875 0.39412499999999995 1.0000\n F F12 1.0 0.34487499999999993 0.553157 0.605875 1.0000\n Ag Ag1 1.0 0.6969928 0.27874570400000004 0.6998513439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c6caaf1-ee77-4460-9ebb-0f1cc00b7397", "mp_id": "mp-1205485", "action_prompt": "Insert a Nd atom in the line between atoms at indices 7 and 0, and the inserted atom must be 1.95 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc2CrReO6\n_chemical_formula_sum \"Sc2 Cr1 Re1 O6\"\n_cell_length_a 5.47141408\n_cell_length_b 5.47141408\n_cell_length_c 5.471414079999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n Sc Sc2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Re Re1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7481759999999998 0.748176 0.251824 1.0000\n O O2 1.0 0.251824 0.2518240000000001 0.7481759999999998 1.0000\n O O3 1.0 0.7481760000000001 0.2518240000000001 0.7481759999999998 1.0000\n O O4 1.0 0.25182399999999977 0.748176 0.251824 1.0000\n O O5 1.0 0.251824 0.748176 0.7481759999999998 1.0000\n O O6 1.0 0.7481759999999998 0.25182399999999994 0.251824 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc2CrReO6Nd\n_chemical_formula_sum \"Sc2 Cr1 Re1 O6 Nd1\"\n_cell_length_a 5.47141408\n_cell_length_b 5.47141408\n_cell_length_c 5.471414079999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n Sc Sc2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Re Re1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7481759999999998 0.748176 0.251824 1.0000\n O O2 1.0 0.251824 0.2518240000000001 0.7481759999999998 1.0000\n O O3 1.0 0.7481760000000001 0.2518240000000001 0.7481759999999998 1.0000\n O O4 1.0 0.25182399999999977 0.748176 0.251824 1.0000\n O O5 1.0 0.251824 0.748176 0.7481759999999998 1.0000\n O O6 1.0 0.7481759999999998 0.25182399999999994 0.251824 1.0000\n Nd Nd1 1.0 0.45707251199999976 0.7489274880000001 0.4570725119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7cc7beaa-d76e-46e8-8a7d-1ab6301d3337", "mp_id": "mp-1245698", "action_prompt": "Insert a Ts atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Cr4N8\n_chemical_formula_sum \"Zn4 Cr4 N8\"\n_cell_length_a 5.545738\n_cell_length_b 6.374528\n_cell_length_c 5.232644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.588902 0.878884 0.0017519999999999999 1.0000\n Zn Zn2 1.0 0.411098 0.121116 0.501752 1.0000\n Zn Zn3 1.0 0.911098 0.378884 0.501752 1.0000\n Zn Zn4 1.0 0.08890199999999998 0.621116 0.0017519999999999999 1.0000\n Cr Cr1 1.0 0.574997 0.373116 0.9983719999999999 1.0000\n Cr Cr2 1.0 0.425003 0.626884 0.498372 1.0000\n Cr Cr3 1.0 0.925003 0.873116 0.498372 1.0000\n Cr Cr4 1.0 0.074997 0.126884 0.9983719999999999 1.0000\n N N1 1.0 0.565763 0.38883 0.355731 1.0000\n N N2 1.0 0.43423699999999993 0.61117 0.855731 1.0000\n N N3 1.0 0.9342369999999999 0.8888299999999999 0.855731 1.0000\n N N4 1.0 0.065763 0.11116999999999999 0.355731 1.0000\n N N5 1.0 0.603147 0.859888 0.394145 1.0000\n N N6 1.0 0.396853 0.140112 0.894145 1.0000\n N N7 1.0 0.896853 0.35988799999999993 0.894145 1.0000\n N N8 1.0 0.103147 0.640112 0.394145 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Cr4N8Ts\n_chemical_formula_sum \"Zn4 Cr4 N8 Ts1\"\n_cell_length_a 5.545738\n_cell_length_b 6.374528\n_cell_length_c 5.232644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.588902 0.878884 0.0017519999999999999 1.0000\n Zn Zn2 1.0 0.411098 0.121116 0.501752 1.0000\n Zn Zn3 1.0 0.911098 0.378884 0.501752 1.0000\n Zn Zn4 1.0 0.08890199999999998 0.621116 0.0017519999999999999 1.0000\n Cr Cr1 1.0 0.574997 0.373116 0.9983719999999999 1.0000\n Cr Cr2 1.0 0.425003 0.626884 0.498372 1.0000\n Cr Cr3 1.0 0.925003 0.873116 0.498372 1.0000\n Cr Cr4 1.0 0.074997 0.126884 0.9983719999999999 1.0000\n N N1 1.0 0.565763 0.38883 0.355731 1.0000\n N N2 1.0 0.43423699999999993 0.61117 0.855731 1.0000\n N N3 1.0 0.9342369999999999 0.8888299999999999 0.855731 1.0000\n N N4 1.0 0.065763 0.11116999999999999 0.355731 1.0000\n N N5 1.0 0.603147 0.859888 0.394145 1.0000\n N N6 1.0 0.396853 0.140112 0.894145 1.0000\n N N7 1.0 0.896853 0.35988799999999993 0.894145 1.0000\n N N8 1.0 0.103147 0.640112 0.394145 1.0000\n Ts Ts1 1.0 0.239466505 0.116172838 0.42917956299999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e68037c-9125-4a4f-ba81-c0f19af170a1", "mp_id": "mp-1340075", "action_prompt": "Insert a Xe atom in the line between atoms at indices 1 and 8, and the inserted atom must be 2.00 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaNi2P4O14\n_chemical_formula_sum \"Ca1 Ni2 P4 O14\"\n_cell_length_a 6.445585\n_cell_length_b 6.60223161\n_cell_length_c 6.78733247\n_cell_angle_alpha 114.17319242\n_cell_angle_beta 87.59499806\n_cell_angle_gamma 96.91312793999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8689700000000001 0.727583 0.177679 1.0000\n Ni Ni1 1.0 0.353443 0.103161 0.212961 1.0000\n Ni Ni2 1.0 0.6495890000000001 0.903849 0.786437 1.0000\n P P1 1.0 0.863573 0.227307 0.243071 1.0000\n P P2 1.0 0.139637 0.779368 0.756319 1.0000\n P P3 1.0 0.376736 0.643426 0.340734 1.0000\n P P4 1.0 0.619679 0.357594 0.657603 1.0000\n O O1 1.0 0.220492 0.621023 0.523934 1.0000\n O O2 1.0 0.790698 0.376207 0.484926 1.0000\n O O3 1.0 0.035576 0.094875 0.261946 1.0000\n O O4 1.0 0.96213 0.8923929999999999 0.720758 1.0000\n O O5 1.0 0.41184 0.250985 0.53596 1.0000\n O O6 1.0 0.590453 0.758611 0.44998999999999995 1.0000\n O O7 1.0 0.616715 0.597492 0.824696 1.0000\n O O8 1.0 0.396521 0.4047879999999999 0.182808 1.0000\n O O9 1.0 0.063037 0.624895 0.867162 1.0000\n O O10 1.0 0.927689 0.38839499999999993 0.142275 1.0000\n O O11 1.0 0.332477 0.939494 0.876388 1.0000\n O O12 1.0 0.673032 0.050737 0.131018 1.0000\n O O13 1.0 0.6820799999999999 0.2015239999999999 0.753139 1.0000\n O O14 1.0 0.282824 0.78519 0.244374 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaNi2P4O14Xe\n_chemical_formula_sum \"Ca1 Ni2 P4 O14 Xe1\"\n_cell_length_a 6.445585\n_cell_length_b 6.60223161\n_cell_length_c 6.78733247\n_cell_angle_alpha 114.17319242\n_cell_angle_beta 87.59499806\n_cell_angle_gamma 96.91312793999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8689700000000001 0.727583 0.177679 1.0000\n Ni Ni1 1.0 0.353443 0.103161 0.212961 1.0000\n Ni Ni2 1.0 0.6495890000000001 0.903849 0.786437 1.0000\n P P1 1.0 0.863573 0.227307 0.243071 1.0000\n P P2 1.0 0.139637 0.779368 0.756319 1.0000\n P P3 1.0 0.376736 0.643426 0.340734 1.0000\n P P4 1.0 0.619679 0.357594 0.657603 1.0000\n O O1 1.0 0.220492 0.621023 0.523934 1.0000\n O O2 1.0 0.790698 0.376207 0.484926 1.0000\n O O3 1.0 0.035576 0.094875 0.261946 1.0000\n O O4 1.0 0.96213 0.8923929999999999 0.720758 1.0000\n O O5 1.0 0.41184 0.250985 0.53596 1.0000\n O O6 1.0 0.590453 0.758611 0.44998999999999995 1.0000\n O O7 1.0 0.616715 0.597492 0.824696 1.0000\n O O8 1.0 0.396521 0.4047879999999999 0.182808 1.0000\n O O9 1.0 0.063037 0.624895 0.867162 1.0000\n O O10 1.0 0.927689 0.38839499999999993 0.142275 1.0000\n O O11 1.0 0.332477 0.939494 0.876388 1.0000\n O O12 1.0 0.673032 0.050737 0.131018 1.0000\n O O13 1.0 0.6820799999999999 0.2015239999999999 0.753139 1.0000\n O O14 1.0 0.282824 0.78519 0.244374 1.0000\n Xe Xe1 1.0 0.6166705100000001 0.267534692 0.37668393 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49a8490b-b428-410c-9d24-024baf32974c", "mp_id": "mp-1201234", "action_prompt": "Insert a Fm atom in the line between atoms at indices 3 and 32, and the inserted atom must be 9.19 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu4H32S12O40\n_chemical_formula_sum \"Cu4 H32 S12 O40\"\n_cell_length_a 20.699305\n_cell_length_b 7.209669\n_cell_length_c 7.899798069999999\n_cell_angle_alpha 61.95298367\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.358812 0.33238200000000007 0.9811739999999997 1.0000\n Cu Cu2 1.0 0.141188 0.33238199999999996 0.4811739999999999 1.0000\n Cu Cu3 1.0 0.641188 0.6676179999999997 0.018826 1.0000\n Cu Cu4 1.0 0.858812 0.6676179999999997 0.518826 1.0000\n H H1 1.0 0.30909499999999995 0.073124 0.2911 1.0000\n H H2 1.0 0.190905 0.073124 0.7911 1.0000\n H H3 1.0 0.690905 0.926876 0.7089 1.0000\n H H4 1.0 0.8090949999999998 0.9268759999999997 0.2089 1.0000\n H H5 1.0 0.265847 0.06821 0.125095 1.0000\n H H6 1.0 0.234153 0.06821 0.625095 1.0000\n H H7 1.0 0.734153 0.9317900000000001 0.874905 1.0000\n H H8 1.0 0.7658469999999999 0.9317900000000001 0.374905 1.0000\n H H9 1.0 0.430422 0.018211000000000005 0.095365 1.0000\n H H10 1.0 0.06957799999999999 0.018210999999999984 0.595365 1.0000\n H H11 1.0 0.569578 0.9817889999999995 0.904635 1.0000\n H H12 1.0 0.930422 0.9817889999999995 0.404635 1.0000\n H H13 1.0 0.47758 0.2181539999999999 0.017612 1.0000\n H H14 1.0 0.02242 0.21815399999999982 0.517612 1.0000\n H H15 1.0 0.52242 0.7818460000000002 0.9823879999999998 1.0000\n H H16 1.0 0.9775799999999999 0.7818459999999994 0.482388 1.0000\n H H17 1.0 0.45337999999999995 0.5393500000000001 0.7786089999999998 1.0000\n H H18 1.0 0.046619999999999995 0.53935 0.278609 1.0000\n H H19 1.0 0.54662 0.46065 0.221391 1.0000\n H H20 1.0 0.95338 0.46065000000000006 0.721391 1.0000\n H H21 1.0 0.40673699999999996 0.692865 0.816441 1.0000\n H H22 1.0 0.093263 0.6928649999999998 0.316441 1.0000\n H H23 1.0 0.593263 0.3071349999999998 0.183559 1.0000\n H H24 1.0 0.9067369999999998 0.30713499999999994 0.683559 1.0000\n H H25 1.0 0.286291 0.650493 0.807291 1.0000\n H H26 1.0 0.213709 0.650493 0.3072909999999999 1.0000\n H H27 1.0 0.7137089999999999 0.3495069999999999 0.19270899999999994 1.0000\n H H28 1.0 0.7862909999999999 0.34950699999999996 0.692709 1.0000\n H H29 1.0 0.249058 0.482948 0.990367 1.0000\n H H30 1.0 0.250942 0.4829479999999997 0.490367 1.0000\n H H31 1.0 0.750942 0.517052 0.009633 1.0000\n H H32 1.0 0.749058 0.5170519999999996 0.509633 1.0000\n S S1 1.0 0.408894 0.5186049999999999 0.286668 1.0000\n S S2 1.0 0.09110599999999999 0.518605 0.786668 1.0000\n S S3 1.0 0.5911059999999999 0.48139500000000013 0.7133319999999997 1.0000\n S S4 1.0 0.9088939999999999 0.48139499999999996 0.213332 1.0000\n S S5 1.0 0.441227 0.23525099999999993 0.529749 1.0000\n S S6 1.0 0.058772999999999985 0.23525099999999993 0.029749 1.0000\n S S7 1.0 0.558773 0.764749 0.47025099999999986 1.0000\n S S8 1.0 0.9412269999999998 0.764749 0.970251 1.0000\n S S9 1.0 0.35653299999999993 0.09220899999999999 0.682341 1.0000\n S S10 1.0 0.143467 0.092209 0.182341 1.0000\n S S11 1.0 0.643467 0.907791 0.317659 1.0000\n S S12 1.0 0.8565329999999998 0.9077910000000002 0.8176589999999998 1.0000\n O O1 1.0 0.310654 0.080553 0.163566 1.0000\n O O2 1.0 0.18934599999999996 0.08055299999999999 0.663566 1.0000\n O O3 1.0 0.689346 0.9194470000000001 0.836434 1.0000\n O O4 1.0 0.810654 0.9194469999999997 0.336434 1.0000\n O O5 1.0 0.437544 0.15553 0.089388 1.0000\n O O6 1.0 0.06245599999999999 0.15553 0.589388 1.0000\n O O7 1.0 0.562456 0.84447 0.910612 1.0000\n O O8 1.0 0.9375439999999999 0.84447 0.410612 1.0000\n O O9 1.0 0.407352 0.572873 0.787687 1.0000\n O O10 1.0 0.09264799999999998 0.572873 0.287687 1.0000\n O O11 1.0 0.5926479999999998 0.427127 0.212313 1.0000\n O O12 1.0 0.9073519999999999 0.4271269999999999 0.712313 1.0000\n O O13 1.0 0.277379 0.50054 0.884423 1.0000\n O O14 1.0 0.22262099999999999 0.50054 0.384423 1.0000\n O O15 1.0 0.722621 0.49945999999999996 0.115577 1.0000\n O O16 1.0 0.777379 0.49946 0.615577 1.0000\n O O17 1.0 0.354618 0.4528769999999999 0.208435 1.0000\n O O18 1.0 0.145382 0.4528769999999999 0.708435 1.0000\n O O19 1.0 0.645382 0.547123 0.7915649999999999 1.0000\n O O20 1.0 0.854618 0.547123 0.291565 1.0000\n O O21 1.0 0.468594 0.565058 0.169082 1.0000\n O O22 1.0 0.031406 0.565058 0.669082 1.0000\n O O23 1.0 0.531406 0.434942 0.830918 1.0000\n O O24 1.0 0.968594 0.434942 0.330918 1.0000\n O O25 1.0 0.393354 0.6749220000000001 0.3459029999999999 1.0000\n O O26 1.0 0.10664599999999999 0.674922 0.845903 1.0000\n O O27 1.0 0.6066459999999999 0.3250779999999999 0.654097 1.0000\n O O28 1.0 0.893354 0.3250779999999999 0.15409699999999998 1.0000\n O O29 1.0 0.321519 0.24449500000000002 0.721387 1.0000\n O O30 1.0 0.178481 0.24449499999999982 0.221387 1.0000\n O O31 1.0 0.678481 0.755505 0.278613 1.0000\n O O32 1.0 0.8215189999999999 0.7555050000000001 0.778613 1.0000\n O O33 1.0 0.315379 0.011253999999999988 0.577557 1.0000\n O O34 1.0 0.184621 0.011254000000000002 0.077557 1.0000\n O O35 1.0 0.684621 0.9887459999999999 0.422443 1.0000\n O O36 1.0 0.8153789999999997 0.9887459999999999 0.922443 1.0000\n O O37 1.0 0.38712399999999997 0.920206 0.8519899999999997 1.0000\n O O38 1.0 0.11287599999999999 0.9202059999999997 0.35198999999999997 1.0000\n O O39 1.0 0.612876 0.07979399999999999 0.14801 1.0000\n O O40 1.0 0.8871239999999998 0.07979399999999996 0.64801 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu4H32S12O40Fm\n_chemical_formula_sum \"Cu4 H32 S12 O40 Fm1\"\n_cell_length_a 20.699305\n_cell_length_b 7.209669\n_cell_length_c 7.899798069999999\n_cell_angle_alpha 61.95298367\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.358812 0.33238200000000007 0.9811739999999997 1.0000\n Cu Cu2 1.0 0.141188 0.33238199999999996 0.4811739999999999 1.0000\n Cu Cu3 1.0 0.641188 0.6676179999999997 0.018826 1.0000\n Cu Cu4 1.0 0.858812 0.6676179999999997 0.518826 1.0000\n H H1 1.0 0.30909499999999995 0.073124 0.2911 1.0000\n H H2 1.0 0.190905 0.073124 0.7911 1.0000\n H H3 1.0 0.690905 0.926876 0.7089 1.0000\n H H4 1.0 0.8090949999999998 0.9268759999999997 0.2089 1.0000\n H H5 1.0 0.265847 0.06821 0.125095 1.0000\n H H6 1.0 0.234153 0.06821 0.625095 1.0000\n H H7 1.0 0.734153 0.9317900000000001 0.874905 1.0000\n H H8 1.0 0.7658469999999999 0.9317900000000001 0.374905 1.0000\n H H9 1.0 0.430422 0.018211000000000005 0.095365 1.0000\n H H10 1.0 0.06957799999999999 0.018210999999999984 0.595365 1.0000\n H H11 1.0 0.569578 0.9817889999999995 0.904635 1.0000\n H H12 1.0 0.930422 0.9817889999999995 0.404635 1.0000\n H H13 1.0 0.47758 0.2181539999999999 0.017612 1.0000\n H H14 1.0 0.02242 0.21815399999999982 0.517612 1.0000\n H H15 1.0 0.52242 0.7818460000000002 0.9823879999999998 1.0000\n H H16 1.0 0.9775799999999999 0.7818459999999994 0.482388 1.0000\n H H17 1.0 0.45337999999999995 0.5393500000000001 0.7786089999999998 1.0000\n H H18 1.0 0.046619999999999995 0.53935 0.278609 1.0000\n H H19 1.0 0.54662 0.46065 0.221391 1.0000\n H H20 1.0 0.95338 0.46065000000000006 0.721391 1.0000\n H H21 1.0 0.40673699999999996 0.692865 0.816441 1.0000\n H H22 1.0 0.093263 0.6928649999999998 0.316441 1.0000\n H H23 1.0 0.593263 0.3071349999999998 0.183559 1.0000\n H H24 1.0 0.9067369999999998 0.30713499999999994 0.683559 1.0000\n H H25 1.0 0.286291 0.650493 0.807291 1.0000\n H H26 1.0 0.213709 0.650493 0.3072909999999999 1.0000\n H H27 1.0 0.7137089999999999 0.3495069999999999 0.19270899999999994 1.0000\n H H28 1.0 0.7862909999999999 0.34950699999999996 0.692709 1.0000\n H H29 1.0 0.249058 0.482948 0.990367 1.0000\n H H30 1.0 0.250942 0.4829479999999997 0.490367 1.0000\n H H31 1.0 0.750942 0.517052 0.009633 1.0000\n H H32 1.0 0.749058 0.5170519999999996 0.509633 1.0000\n S S1 1.0 0.408894 0.5186049999999999 0.286668 1.0000\n S S2 1.0 0.09110599999999999 0.518605 0.786668 1.0000\n S S3 1.0 0.5911059999999999 0.48139500000000013 0.7133319999999997 1.0000\n S S4 1.0 0.9088939999999999 0.48139499999999996 0.213332 1.0000\n S S5 1.0 0.441227 0.23525099999999993 0.529749 1.0000\n S S6 1.0 0.058772999999999985 0.23525099999999993 0.029749 1.0000\n S S7 1.0 0.558773 0.764749 0.47025099999999986 1.0000\n S S8 1.0 0.9412269999999998 0.764749 0.970251 1.0000\n S S9 1.0 0.35653299999999993 0.09220899999999999 0.682341 1.0000\n S S10 1.0 0.143467 0.092209 0.182341 1.0000\n S S11 1.0 0.643467 0.907791 0.317659 1.0000\n S S12 1.0 0.8565329999999998 0.9077910000000002 0.8176589999999998 1.0000\n O O1 1.0 0.310654 0.080553 0.163566 1.0000\n O O2 1.0 0.18934599999999996 0.08055299999999999 0.663566 1.0000\n O O3 1.0 0.689346 0.9194470000000001 0.836434 1.0000\n O O4 1.0 0.810654 0.9194469999999997 0.336434 1.0000\n O O5 1.0 0.437544 0.15553 0.089388 1.0000\n O O6 1.0 0.06245599999999999 0.15553 0.589388 1.0000\n O O7 1.0 0.562456 0.84447 0.910612 1.0000\n O O8 1.0 0.9375439999999999 0.84447 0.410612 1.0000\n O O9 1.0 0.407352 0.572873 0.787687 1.0000\n O O10 1.0 0.09264799999999998 0.572873 0.287687 1.0000\n O O11 1.0 0.5926479999999998 0.427127 0.212313 1.0000\n O O12 1.0 0.9073519999999999 0.4271269999999999 0.712313 1.0000\n O O13 1.0 0.277379 0.50054 0.884423 1.0000\n O O14 1.0 0.22262099999999999 0.50054 0.384423 1.0000\n O O15 1.0 0.722621 0.49945999999999996 0.115577 1.0000\n O O16 1.0 0.777379 0.49946 0.615577 1.0000\n O O17 1.0 0.354618 0.4528769999999999 0.208435 1.0000\n O O18 1.0 0.145382 0.4528769999999999 0.708435 1.0000\n O O19 1.0 0.645382 0.547123 0.7915649999999999 1.0000\n O O20 1.0 0.854618 0.547123 0.291565 1.0000\n O O21 1.0 0.468594 0.565058 0.169082 1.0000\n O O22 1.0 0.031406 0.565058 0.669082 1.0000\n O O23 1.0 0.531406 0.434942 0.830918 1.0000\n O O24 1.0 0.968594 0.434942 0.330918 1.0000\n O O25 1.0 0.393354 0.6749220000000001 0.3459029999999999 1.0000\n O O26 1.0 0.10664599999999999 0.674922 0.845903 1.0000\n O O27 1.0 0.6066459999999999 0.3250779999999999 0.654097 1.0000\n O O28 1.0 0.893354 0.3250779999999999 0.15409699999999998 1.0000\n O O29 1.0 0.321519 0.24449500000000002 0.721387 1.0000\n O O30 1.0 0.178481 0.24449499999999982 0.221387 1.0000\n O O31 1.0 0.678481 0.755505 0.278613 1.0000\n O O32 1.0 0.8215189999999999 0.7555050000000001 0.778613 1.0000\n O O33 1.0 0.315379 0.011253999999999988 0.577557 1.0000\n O O34 1.0 0.184621 0.011254000000000002 0.077557 1.0000\n O O35 1.0 0.684621 0.9887459999999999 0.422443 1.0000\n O O36 1.0 0.8153789999999997 0.9887459999999999 0.922443 1.0000\n O O37 1.0 0.38712399999999997 0.920206 0.8519899999999997 1.0000\n O O38 1.0 0.11287599999999999 0.9202059999999997 0.35198999999999997 1.0000\n O O39 1.0 0.612876 0.07979399999999999 0.14801 1.0000\n O O40 1.0 0.8871239999999998 0.07979399999999996 0.64801 1.0000\n Fm Fm1 1.0 0.4295451840000001 0.53761032 0.8507908639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2d81f7d-4025-4ed5-8b5a-d1b3dd5ed7b9", "mp_id": "mp-1173581", "action_prompt": "Insert a Mn atom in the line between atoms at indices 43 and 57, and the inserted atom must be 5.87 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti8P8O40\n_chemical_formula_sum \"Na8 Ti8 P8 O40\"\n_cell_length_a 6.32698008\n_cell_length_b 10.68973363\n_cell_length_c 12.72727491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.70155072 0.27637983999999993 0.84293641 1.0000\n Na Na2 1.0 0.29844928 0.7763798399999999 0.15706359 1.0000\n Na Na3 1.0 0.20155071999999996 0.7763798399999999 0.65706359 1.0000\n Na Na4 1.0 0.79844928 0.27637983999999993 0.34293641 1.0000\n Na Na5 1.0 0.74354671 0.07564675 0.59984355 1.0000\n Na Na6 1.0 0.25645329 0.57564675 0.40015645 1.0000\n Na Na7 1.0 0.24354671 0.57564675 0.90015645 1.0000\n Na Na8 1.0 0.7564532899999997 0.07564675 0.09984355 1.0000\n Ti Ti1 1.0 0.21339184 0.23888992999999997 0.7284272400000001 1.0000\n Ti Ti2 1.0 0.7866081599999999 0.73888993 0.27157276 1.0000\n Ti Ti3 1.0 0.71339184 0.73888993 0.77157276 1.0000\n Ti Ti4 1.0 0.28660816 0.23888992999999997 0.22842724 1.0000\n Ti Ti5 1.0 0.98020518 0.00126845 0.87087358 1.0000\n Ti Ti6 1.0 0.01979482 0.50126845 0.12912642 1.0000\n Ti Ti7 1.0 0.48020518 0.50126845 0.6291264200000001 1.0000\n Ti Ti8 1.0 0.51979482 0.00126845 0.37087358 1.0000\n P P1 1.0 0.15775853 0.26921055 0.9815213400000001 1.0000\n P P2 1.0 0.8422414699999998 0.7692105499999998 0.01847866 1.0000\n P P3 1.0 0.65775853 0.7692105499999998 0.51847866 1.0000\n P P4 1.0 0.34224147 0.26921055 0.48152134 1.0000\n P P5 1.0 0.97589702 0.5064854 0.6838203200000001 1.0000\n P P6 1.0 0.02410298 0.0064854 0.31617968 1.0000\n P P7 1.0 0.47589701999999995 0.0064854 0.81617968 1.0000\n P P8 1.0 0.52410298 0.5064854 0.18382032 1.0000\n O O1 1.0 0.29740932 0.27094995999999993 0.8813073900000001 1.0000\n O O2 1.0 0.70259068 0.77094996 0.11869261 1.0000\n O O3 1.0 0.7974093199999998 0.77094996 0.61869261 1.0000\n O O4 1.0 0.20259068 0.27094995999999993 0.38130739 1.0000\n O O5 1.0 0.006973299999999999 0.38005504 0.7412917400000001 1.0000\n O O6 1.0 0.9930267 0.8800550399999999 0.25870826 1.0000\n O O7 1.0 0.5069733 0.8800550399999999 0.75870826 1.0000\n O O8 1.0 0.4930266999999999 0.38005504 0.24129174 1.0000\n O O9 1.0 0.00755389 0.12686885999999997 0.7574966000000001 1.0000\n O O10 1.0 0.99244611 0.62686886 0.2425034 1.0000\n O O11 1.0 0.50755389 0.62686886 0.7425034 1.0000\n O O12 1.0 0.49244611 0.12686885999999997 0.2574966 1.0000\n O O13 1.0 0.30548075 0.23539061 0.07600434 1.0000\n O O14 1.0 0.69451925 0.7353906099999998 0.92399566 1.0000\n O O15 1.0 0.80548075 0.7353906099999998 0.42399566 1.0000\n O O16 1.0 0.19451925 0.23539061 0.57600434 1.0000\n O O17 1.0 0.9509166899999999 0.87034751 0.79004596 1.0000\n O O18 1.0 0.04908331 0.37034751 0.20995404 1.0000\n O O19 1.0 0.45091669 0.37034751 0.7099540400000001 1.0000\n O O20 1.0 0.5490833099999999 0.87034751 0.29004596 1.0000\n O O21 1.0 0.94523475 0.60890788 0.76999053 1.0000\n O O22 1.0 0.05476525 0.10890787999999998 0.23000947 1.0000\n O O23 1.0 0.4452347499999999 0.10890787999999998 0.7300094700000002 1.0000\n O O24 1.0 0.55476525 0.60890788 0.26999053 1.0000\n O O25 1.0 0.06847236 0.40454234999999994 0.99468118 1.0000\n O O26 1.0 0.93152764 0.90454235 0.005318820000000001 1.0000\n O O27 1.0 0.56847236 0.90454235 0.50531882 1.0000\n O O28 1.0 0.43152764 0.40454234999999994 0.49468118 1.0000\n O O29 1.0 0.78532847 0.49646195 0.60945365 1.0000\n O O30 1.0 0.21467153 0.99646195 0.39054635 1.0000\n O O31 1.0 0.28532847 0.99646195 0.89054635 1.0000\n O O32 1.0 0.7146715299999999 0.49646195 0.10945365 1.0000\n O O33 1.0 0.16962117999999995 0.5449023499999999 0.61793441 1.0000\n O O34 1.0 0.8303788199999997 0.04490235 0.38206559000000007 1.0000\n O O35 1.0 0.66962118 0.04490235 0.88206559 1.0000\n O O36 1.0 0.3303788199999999 0.5449023499999999 0.11793441000000002 1.0000\n O O37 1.0 0.9739326699999996 0.17539256 0.9733054500000001 1.0000\n O O38 1.0 0.02606733 0.67539256 0.02669455 1.0000\n O O39 1.0 0.47393267 0.67539256 0.52669455 1.0000\n O O40 1.0 0.52606733 0.17539256 0.47330545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti8P8O40Mn\n_chemical_formula_sum \"Na8 Ti8 P8 O40 Mn1\"\n_cell_length_a 6.32698008\n_cell_length_b 10.68973363\n_cell_length_c 12.72727491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.70155072 0.27637983999999993 0.84293641 1.0000\n Na Na2 1.0 0.29844928 0.7763798399999999 0.15706359 1.0000\n Na Na3 1.0 0.20155071999999996 0.7763798399999999 0.65706359 1.0000\n Na Na4 1.0 0.79844928 0.27637983999999993 0.34293641 1.0000\n Na Na5 1.0 0.74354671 0.07564675 0.59984355 1.0000\n Na Na6 1.0 0.25645329 0.57564675 0.40015645 1.0000\n Na Na7 1.0 0.24354671 0.57564675 0.90015645 1.0000\n Na Na8 1.0 0.7564532899999997 0.07564675 0.09984355 1.0000\n Ti Ti1 1.0 0.21339184 0.23888992999999997 0.7284272400000001 1.0000\n Ti Ti2 1.0 0.7866081599999999 0.73888993 0.27157276 1.0000\n Ti Ti3 1.0 0.71339184 0.73888993 0.77157276 1.0000\n Ti Ti4 1.0 0.28660816 0.23888992999999997 0.22842724 1.0000\n Ti Ti5 1.0 0.98020518 0.00126845 0.87087358 1.0000\n Ti Ti6 1.0 0.01979482 0.50126845 0.12912642 1.0000\n Ti Ti7 1.0 0.48020518 0.50126845 0.6291264200000001 1.0000\n Ti Ti8 1.0 0.51979482 0.00126845 0.37087358 1.0000\n P P1 1.0 0.15775853 0.26921055 0.9815213400000001 1.0000\n P P2 1.0 0.8422414699999998 0.7692105499999998 0.01847866 1.0000\n P P3 1.0 0.65775853 0.7692105499999998 0.51847866 1.0000\n P P4 1.0 0.34224147 0.26921055 0.48152134 1.0000\n P P5 1.0 0.97589702 0.5064854 0.6838203200000001 1.0000\n P P6 1.0 0.02410298 0.0064854 0.31617968 1.0000\n P P7 1.0 0.47589701999999995 0.0064854 0.81617968 1.0000\n P P8 1.0 0.52410298 0.5064854 0.18382032 1.0000\n O O1 1.0 0.29740932 0.27094995999999993 0.8813073900000001 1.0000\n O O2 1.0 0.70259068 0.77094996 0.11869261 1.0000\n O O3 1.0 0.7974093199999998 0.77094996 0.61869261 1.0000\n O O4 1.0 0.20259068 0.27094995999999993 0.38130739 1.0000\n O O5 1.0 0.006973299999999999 0.38005504 0.7412917400000001 1.0000\n O O6 1.0 0.9930267 0.8800550399999999 0.25870826 1.0000\n O O7 1.0 0.5069733 0.8800550399999999 0.75870826 1.0000\n O O8 1.0 0.4930266999999999 0.38005504 0.24129174 1.0000\n O O9 1.0 0.00755389 0.12686885999999997 0.7574966000000001 1.0000\n O O10 1.0 0.99244611 0.62686886 0.2425034 1.0000\n O O11 1.0 0.50755389 0.62686886 0.7425034 1.0000\n O O12 1.0 0.49244611 0.12686885999999997 0.2574966 1.0000\n O O13 1.0 0.30548075 0.23539061 0.07600434 1.0000\n O O14 1.0 0.69451925 0.7353906099999998 0.92399566 1.0000\n O O15 1.0 0.80548075 0.7353906099999998 0.42399566 1.0000\n O O16 1.0 0.19451925 0.23539061 0.57600434 1.0000\n O O17 1.0 0.9509166899999999 0.87034751 0.79004596 1.0000\n O O18 1.0 0.04908331 0.37034751 0.20995404 1.0000\n O O19 1.0 0.45091669 0.37034751 0.7099540400000001 1.0000\n O O20 1.0 0.5490833099999999 0.87034751 0.29004596 1.0000\n O O21 1.0 0.94523475 0.60890788 0.76999053 1.0000\n O O22 1.0 0.05476525 0.10890787999999998 0.23000947 1.0000\n O O23 1.0 0.4452347499999999 0.10890787999999998 0.7300094700000002 1.0000\n O O24 1.0 0.55476525 0.60890788 0.26999053 1.0000\n O O25 1.0 0.06847236 0.40454234999999994 0.99468118 1.0000\n O O26 1.0 0.93152764 0.90454235 0.005318820000000001 1.0000\n O O27 1.0 0.56847236 0.90454235 0.50531882 1.0000\n O O28 1.0 0.43152764 0.40454234999999994 0.49468118 1.0000\n O O29 1.0 0.78532847 0.49646195 0.60945365 1.0000\n O O30 1.0 0.21467153 0.99646195 0.39054635 1.0000\n O O31 1.0 0.28532847 0.99646195 0.89054635 1.0000\n O O32 1.0 0.7146715299999999 0.49646195 0.10945365 1.0000\n O O33 1.0 0.16962117999999995 0.5449023499999999 0.61793441 1.0000\n O O34 1.0 0.8303788199999997 0.04490235 0.38206559000000007 1.0000\n O O35 1.0 0.66962118 0.04490235 0.88206559 1.0000\n O O36 1.0 0.3303788199999999 0.5449023499999999 0.11793441000000002 1.0000\n O O37 1.0 0.9739326699999996 0.17539256 0.9733054500000001 1.0000\n O O38 1.0 0.02606733 0.67539256 0.02669455 1.0000\n O O39 1.0 0.47393267 0.67539256 0.52669455 1.0000\n O O40 1.0 0.52606733 0.17539256 0.47330545 1.0000\n Mn Mn1 1.0 0.7310815049699998 0.33628449148 0.34958266061000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a808e8cf-c8e2-479a-b416-193475309b94", "mp_id": "mp-557500", "action_prompt": "Insert a La atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.72 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNiP2S6\n_chemical_formula_sum \"Li1 Ni1 P2 S6\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNiP2S6La\n_chemical_formula_sum \"Li1 Ni1 P2 S6 La1\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n La La1 1.0 0.45469970000000004 0.4560277 0.5337761999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f9f84f1-d28c-47c1-8bf5-ef1ae230e5f8", "mp_id": "mp-1214002", "action_prompt": "Insert a W atom in the line between atoms at indices 5 and 9, and the inserted atom must be 1.64 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce3P6Pd20\n_chemical_formula_sum \"Ce3 P6 Pd20\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce3P6Pd20W\n_chemical_formula_sum \"Ce3 P6 Pd20 W1\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n W W1 1.0 0.3442601612 0.5050913613999999 0.344265413 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb2383dd-5f7f-4303-a946-581d4f1e86e4", "mp_id": "mp-1523308", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 19, and the inserted atom must be 3.92 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Sr4Gd4Sb4O24\n_chemical_formula_sum \"Ba4 Sr4 Gd4 Sb4 O24\"\n_cell_length_a 8.48713645\n_cell_length_b 8.49307163\n_cell_length_c 8.49950187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Gd Gd1 1.0 0.75164908 0.75005114 0.74815871 1.0000\n Gd Gd2 1.0 0.24835091999999998 0.24994885999999997 0.74815871 1.0000\n Gd Gd3 1.0 0.24835091999999998 0.75005114 0.25184129 1.0000\n Gd Gd4 1.0 0.75164908 0.24994885999999997 0.25184129 1.0000\n Sb Sb1 1.0 0.24711764 0.24883481000000002 0.25409643999999987 1.0000\n Sb Sb2 1.0 0.75288236 0.75116519 0.25409643999999987 1.0000\n Sb Sb3 1.0 0.75288236 0.24883481000000002 0.74590356 1.0000\n Sb Sb4 1.0 0.24711764 0.75116519 0.74590356 1.0000\n O O1 1.0 0.01392058 0.22188496 0.28464102 1.0000\n O O2 1.0 0.9860794199999999 0.77811504 0.28464102 1.0000\n O O3 1.0 0.9860794199999999 0.22188496 0.71535898 1.0000\n O O4 1.0 0.01392058 0.77811504 0.71535898 1.0000\n O O5 1.0 0.26819038 0.01447703 0.22649034 1.0000\n O O6 1.0 0.26819038 0.98552297 0.77350966 1.0000\n O O7 1.0 0.73180962 0.98552297 0.22649034 1.0000\n O O8 1.0 0.73180962 0.01447703 0.77350966 1.0000\n O O9 1.0 0.21790768 0.27737201 0.01789824 1.0000\n O O10 1.0 0.78209232 0.27737201 0.98210176 1.0000\n O O11 1.0 0.21790768 0.72262799 0.98210176 1.0000\n O O12 1.0 0.78209232 0.72262799 0.01789824 1.0000\n O O13 1.0 0.48316933999999995 0.27215758 0.22956621 1.0000\n O O14 1.0 0.51683066 0.72784242 0.22956621 1.0000\n O O15 1.0 0.51683066 0.27215758 0.7704337899999999 1.0000\n O O16 1.0 0.48316933999999995 0.72784242 0.7704337899999999 1.0000\n O O17 1.0 0.22006408 0.48392047 0.28193998 1.0000\n O O18 1.0 0.22006408 0.51607953 0.71806002 1.0000\n O O19 1.0 0.77993592 0.51607953 0.28193998 1.0000\n O O20 1.0 0.77993592 0.48392047 0.71806002 1.0000\n O O21 1.0 0.27969362 0.22054262 0.48665811 1.0000\n O O22 1.0 0.7203063799999997 0.22054262 0.51334189 1.0000\n O O23 1.0 0.27969362 0.77945738 0.51334189 1.0000\n O O24 1.0 0.7203063799999997 0.77945738 0.48665811 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Sr4Gd4Sb4O24La\n_chemical_formula_sum \"Ba4 Sr4 Gd4 Sb4 O24 La1\"\n_cell_length_a 8.48713645\n_cell_length_b 8.49307163\n_cell_length_c 8.49950187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Gd Gd1 1.0 0.75164908 0.75005114 0.74815871 1.0000\n Gd Gd2 1.0 0.24835091999999998 0.24994885999999997 0.74815871 1.0000\n Gd Gd3 1.0 0.24835091999999998 0.75005114 0.25184129 1.0000\n Gd Gd4 1.0 0.75164908 0.24994885999999997 0.25184129 1.0000\n Sb Sb1 1.0 0.24711764 0.24883481000000002 0.25409643999999987 1.0000\n Sb Sb2 1.0 0.75288236 0.75116519 0.25409643999999987 1.0000\n Sb Sb3 1.0 0.75288236 0.24883481000000002 0.74590356 1.0000\n Sb Sb4 1.0 0.24711764 0.75116519 0.74590356 1.0000\n O O1 1.0 0.01392058 0.22188496 0.28464102 1.0000\n O O2 1.0 0.9860794199999999 0.77811504 0.28464102 1.0000\n O O3 1.0 0.9860794199999999 0.22188496 0.71535898 1.0000\n O O4 1.0 0.01392058 0.77811504 0.71535898 1.0000\n O O5 1.0 0.26819038 0.01447703 0.22649034 1.0000\n O O6 1.0 0.26819038 0.98552297 0.77350966 1.0000\n O O7 1.0 0.73180962 0.98552297 0.22649034 1.0000\n O O8 1.0 0.73180962 0.01447703 0.77350966 1.0000\n O O9 1.0 0.21790768 0.27737201 0.01789824 1.0000\n O O10 1.0 0.78209232 0.27737201 0.98210176 1.0000\n O O11 1.0 0.21790768 0.72262799 0.98210176 1.0000\n O O12 1.0 0.78209232 0.72262799 0.01789824 1.0000\n O O13 1.0 0.48316933999999995 0.27215758 0.22956621 1.0000\n O O14 1.0 0.51683066 0.72784242 0.22956621 1.0000\n O O15 1.0 0.51683066 0.27215758 0.7704337899999999 1.0000\n O O16 1.0 0.48316933999999995 0.72784242 0.7704337899999999 1.0000\n O O17 1.0 0.22006408 0.48392047 0.28193998 1.0000\n O O18 1.0 0.22006408 0.51607953 0.71806002 1.0000\n O O19 1.0 0.77993592 0.51607953 0.28193998 1.0000\n O O20 1.0 0.77993592 0.48392047 0.71806002 1.0000\n O O21 1.0 0.27969362 0.22054262 0.48665811 1.0000\n O O22 1.0 0.7203063799999997 0.22054262 0.51334189 1.0000\n O O23 1.0 0.27969362 0.77945738 0.51334189 1.0000\n O O24 1.0 0.7203063799999997 0.77945738 0.48665811 1.0000\n La La1 1.0 0.00606937288 0.33925815744 0.31189651527999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ee37dc8-a67a-450d-aa3a-cd1a06cf00e5", "mp_id": "mp-566278", "action_prompt": "Insert a Bh atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.05 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural W4O12\n_chemical_formula_sum \"W4 O12\"\n_cell_length_a 3.884952\n_cell_length_b 7.688686\n_cell_length_c 7.749755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.970361 0.75 0.016308 1.0000\n W W2 1.0 0.029639 0.75 0.516308 1.0000\n W W3 1.0 0.970361 0.25 0.483692 1.0000\n W W4 1.0 0.029639 0.25 0.983692 1.0000\n O O1 1.0 0.9983940000000003 0.25 0.244044 1.0000\n O O2 1.0 0.506488 0.25 0.993453 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O4 1.0 0.0016060000000000007 0.25 0.744044 1.0000\n O O5 1.0 0.506488 0.75 0.506547 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.0016060000000000007 0.75 0.755956 1.0000\n O O8 1.0 0.4935120000000002 0.75 0.006547 1.0000\n O O9 1.0 0.9983940000000003 0.75 0.255956 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.4935120000000002 0.25 0.4934529999999999 1.0000\n O O12 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural W4O12Bh\n_chemical_formula_sum \"W4 O12 Bh1\"\n_cell_length_a 3.884952\n_cell_length_b 7.688686\n_cell_length_c 7.749755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.970361 0.75 0.016308 1.0000\n W W2 1.0 0.029639 0.75 0.516308 1.0000\n W W3 1.0 0.970361 0.25 0.483692 1.0000\n W W4 1.0 0.029639 0.25 0.983692 1.0000\n O O1 1.0 0.9983940000000003 0.25 0.244044 1.0000\n O O2 1.0 0.506488 0.25 0.993453 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O4 1.0 0.0016060000000000007 0.25 0.744044 1.0000\n O O5 1.0 0.506488 0.75 0.506547 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.0016060000000000007 0.75 0.755956 1.0000\n O O8 1.0 0.4935120000000002 0.75 0.006547 1.0000\n O O9 1.0 0.9983940000000003 0.75 0.255956 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.4935120000000002 0.25 0.4934529999999999 1.0000\n O O12 1.0 0.0 0.0 0.49999999999999994 1.0000\n Bh Bh1 1.0 0.147494872 0.11399999999999999 0.002478816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "670d05b5-bc2f-4350-a9d6-8dc919378692", "mp_id": "mp-849652", "action_prompt": "Insert a S atom in the line between atoms at indices 4 and 17, and the inserted atom must be 0.92 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Ti2Cu3O10\n_chemical_formula_sum \"Li3 Ti2 Cu3 O10\"\n_cell_length_a 5.13238304\n_cell_length_b 5.31639157\n_cell_length_c 7.72914503\n_cell_angle_alpha 108.38343907\n_cell_angle_beta 98.14914850000001\n_cell_angle_gamma 104.26349796\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.207526 0.910339 0.385016 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Li Li3 1.0 0.7924739999999999 0.08966099999999999 0.614984 1.0000\n Ti Ti1 1.0 0.12337999999999993 0.6984359999999997 0.689631 1.0000\n Ti Ti2 1.0 0.87662 0.301564 0.310369 1.0000\n Cu Cu1 1.0 4.326345153791002e-17 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.703532 0.87551 0.908436 1.0000\n Cu Cu3 1.0 0.296468 0.12448999999999998 0.091564 1.0000\n O O1 1.0 0.04725299999999996 0.051417 0.843703 1.0000\n O O2 1.0 0.315237 0.735266 0.952011 1.0000\n O O3 1.0 0.10025799999999997 0.315162 0.531801 1.0000\n O O4 1.0 0.202073 0.4783039999999999 0.212137 1.0000\n O O5 1.0 0.47072499999999995 0.852294 0.663861 1.0000\n O O6 1.0 0.5292749999999999 0.14770599999999995 0.336139 1.0000\n O O7 1.0 0.7979269999999999 0.521696 0.787863 1.0000\n O O8 1.0 0.899742 0.6848379999999998 0.468199 1.0000\n O O9 1.0 0.684763 0.264734 0.04798899999999999 1.0000\n O O10 1.0 0.952747 0.9485819999999999 0.156297 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Ti2Cu3O10S\n_chemical_formula_sum \"Li3 Ti2 Cu3 O10 S1\"\n_cell_length_a 5.13238304\n_cell_length_b 5.31639157\n_cell_length_c 7.72914503\n_cell_angle_alpha 108.38343907\n_cell_angle_beta 98.14914850000001\n_cell_angle_gamma 104.26349796\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.207526 0.910339 0.385016 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Li Li3 1.0 0.7924739999999999 0.08966099999999999 0.614984 1.0000\n Ti Ti1 1.0 0.12337999999999993 0.6984359999999997 0.689631 1.0000\n Ti Ti2 1.0 0.87662 0.301564 0.310369 1.0000\n Cu Cu1 1.0 4.326345153791002e-17 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.703532 0.87551 0.908436 1.0000\n Cu Cu3 1.0 0.296468 0.12448999999999998 0.091564 1.0000\n O O1 1.0 0.04725299999999996 0.051417 0.843703 1.0000\n O O2 1.0 0.315237 0.735266 0.952011 1.0000\n O O3 1.0 0.10025799999999997 0.315162 0.531801 1.0000\n O O4 1.0 0.202073 0.4783039999999999 0.212137 1.0000\n O O5 1.0 0.47072499999999995 0.852294 0.663861 1.0000\n O O6 1.0 0.5292749999999999 0.14770599999999995 0.336139 1.0000\n O O7 1.0 0.7979269999999999 0.521696 0.787863 1.0000\n O O8 1.0 0.899742 0.6848379999999998 0.468199 1.0000\n O O9 1.0 0.684763 0.264734 0.04798899999999999 1.0000\n O O10 1.0 0.952747 0.9485819999999999 0.156297 1.0000\n S S1 1.0 0.8943575909999999 0.452319194 0.27447022400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0bff4d94-143b-4a32-b2d8-55d600c4cb88", "mp_id": "mp-1103082", "action_prompt": "Insert a Os atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.29 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Co6Ni2B2\n_chemical_formula_sum \"Sm2 Co6 Ni2 B2\"\n_cell_length_a 5.02491968\n_cell_length_b 5.0237182\n_cell_length_c 6.873177\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00790056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9999930000000002 0.0 0.0 1.0000\n Sm Sm2 1.0 0.9999960000000001 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.5000010000000001 0.0 0.289275 1.0000\n Co Co2 1.0 0.49999800000000005 0.500005 0.289274 1.0000\n Co Co3 1.0 0.9999930000000002 0.4999950000000001 0.289274 1.0000\n Co Co4 1.0 0.5000010000000001 0.0 0.710725 1.0000\n Co Co5 1.0 0.49999800000000005 0.500005 0.710726 1.0000\n Co Co6 1.0 0.9999930000000002 0.4999950000000001 0.710726 1.0000\n Ni Ni1 1.0 0.33330000000000004 0.6667030000000002 0.0 1.0000\n Ni Ni2 1.0 0.6665970000000001 0.3332970000000002 0.0 1.0000\n B B1 1.0 0.33332800000000024 0.6667250000000003 0.4999999999999999 1.0000\n B B2 1.0 0.666603 0.333275 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Co6Ni2B2Os\n_chemical_formula_sum \"Sm2 Co6 Ni2 B2 Os1\"\n_cell_length_a 5.02491968\n_cell_length_b 5.0237182\n_cell_length_c 6.873177\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00790056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9999930000000002 0.0 0.0 1.0000\n Sm Sm2 1.0 0.9999960000000001 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.5000010000000001 0.0 0.289275 1.0000\n Co Co2 1.0 0.49999800000000005 0.500005 0.289274 1.0000\n Co Co3 1.0 0.9999930000000002 0.4999950000000001 0.289274 1.0000\n Co Co4 1.0 0.5000010000000001 0.0 0.710725 1.0000\n Co Co5 1.0 0.49999800000000005 0.500005 0.710726 1.0000\n Co Co6 1.0 0.9999930000000002 0.4999950000000001 0.710726 1.0000\n Ni Ni1 1.0 0.33330000000000004 0.6667030000000002 0.0 1.0000\n Ni Ni2 1.0 0.6665970000000001 0.3332970000000002 0.0 1.0000\n B B1 1.0 0.33332800000000024 0.6667250000000003 0.4999999999999999 1.0000\n B B2 1.0 0.666603 0.333275 0.4999999999999999 1.0000\n Os Os1 1.0 0.851636115 0.148307375 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3ee8a06-f56d-49e0-890d-fcca31485fcd", "mp_id": "mp-554185", "action_prompt": "Insert a Ga atom in the line between atoms at indices 57 and 42, and the inserted atom must be 1.07 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al16P16O64\n_chemical_formula_sum \"Al16 P16 O64\"\n_cell_length_a 13.383214\n_cell_length_b 13.383214\n_cell_length_c 14.232741730000003\n_cell_angle_alpha 82.59023077999998\n_cell_angle_beta 82.59023077999998\n_cell_angle_gamma 62.558494020000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.14487299999999986 0.373092 0.4377750000000002 1.0000\n Al Al2 1.0 0.3691909999999998 0.963403 0.5961070000000004 1.0000\n Al Al3 1.0 0.271433 0.052606999999999966 0.3034950000000002 1.0000\n Al Al4 1.0 0.7285670000000001 0.9473929999999999 0.6965050000000004 1.0000\n Al Al5 1.0 0.9473930000000003 0.7285669999999996 0.1965050000000001 1.0000\n Al Al6 1.0 0.03659699999999994 0.630809 0.9038930000000002 1.0000\n Al Al7 1.0 0.18191799999999997 0.9575929999999999 0.9911740000000003 1.0000\n Al Al8 1.0 0.6308089999999995 0.03659699999999998 0.40389300000000017 1.0000\n Al Al9 1.0 0.04240700000000008 0.818082 0.508826 1.0000\n Al Al10 1.0 0.9634029999999997 0.369191 0.096107 1.0000\n Al Al11 1.0 0.6269080000000001 0.8551269999999999 0.062225 1.0000\n Al Al12 1.0 0.05260700000000004 0.2714329999999999 0.8034950000000001 1.0000\n Al Al13 1.0 0.818082 0.042407 0.008826 1.0000\n Al Al14 1.0 0.957593 0.181918 0.49117400000000005 1.0000\n Al Al15 1.0 0.8551269999999996 0.626908 0.562225 1.0000\n Al Al16 1.0 0.373092 0.14487299999999995 0.9377750000000004 1.0000\n P P1 1.0 0.8142559999999998 0.048410999999999975 0.5103880000000002 1.0000\n P P2 1.0 0.6299409999999998 0.849406 0.560229 1.0000\n P P3 1.0 0.632455 0.036342 0.89978 1.0000\n P P4 1.0 0.15059399999999998 0.370059 0.939771 1.0000\n P P5 1.0 0.04602299999999995 0.275808 0.30141600000000013 1.0000\n P P6 1.0 0.8494059999999999 0.629941 0.060229 1.0000\n P P7 1.0 0.953977 0.7241919999999998 0.6985840000000002 1.0000\n P P8 1.0 0.048411000000000017 0.814256 0.010388000000000005 1.0000\n P P9 1.0 0.36754499999999984 0.963658 0.10022000000000005 1.0000\n P P10 1.0 0.2758079999999999 0.04602299999999997 0.8014160000000004 1.0000\n P P11 1.0 0.03634200000000004 0.6324549999999999 0.3997800000000002 1.0000\n P P12 1.0 0.370059 0.15059399999999995 0.4397710000000002 1.0000\n P P13 1.0 0.963658 0.367545 0.6002200000000003 1.0000\n P P14 1.0 0.185744 0.9515889999999999 0.48961200000000016 1.0000\n P P15 1.0 0.7241919999999998 0.953977 0.198584 1.0000\n P P16 1.0 0.951589 0.18574399999999994 0.9896120000000004 1.0000\n O O1 1.0 0.8271279999999999 0.848045 0.2357 1.0000\n O O2 1.0 0.508981 0.862648 0.5703160000000004 1.0000\n O O3 1.0 0.9190170000000001 0.647905 0.652997 1.0000\n O O4 1.0 0.9160820000000001 0.9375599999999998 0.4805920000000002 1.0000\n O O5 1.0 0.06244000000000001 0.08391799999999996 0.019408000000000012 1.0000\n O O6 1.0 0.6532580000000001 0.9049859999999996 0.4635690000000001 1.0000\n O O7 1.0 0.08391799999999996 0.062439999999999975 0.5194080000000002 1.0000\n O O8 1.0 0.352095 0.080983 0.847003 1.0000\n O O9 1.0 0.9049860000000001 0.6532579999999998 0.9635690000000003 1.0000\n O O10 1.0 0.716274 0.073001 0.929467 1.0000\n O O11 1.0 0.12842099999999992 0.511543 0.42301900000000014 1.0000\n O O12 1.0 0.720753 0.081683 0.443474 1.0000\n O O13 1.0 0.711603 0.7225239999999999 0.5649050000000001 1.0000\n O O14 1.0 0.9183169999999999 0.279247 0.056526000000000014 1.0000\n O O15 1.0 0.08168300000000013 0.7207529999999996 0.9434740000000003 1.0000\n O O16 1.0 0.078238 0.350459 0.547576 1.0000\n O O17 1.0 0.8476879999999997 0.14459599999999995 0.502079 1.0000\n O O18 1.0 0.7638899999999997 0.026379999999999997 0.125644 1.0000\n O O19 1.0 0.6495410000000001 0.9217619999999999 0.952424 1.0000\n O O20 1.0 0.511543 0.12842099999999995 0.9230190000000004 1.0000\n O O21 1.0 0.35045899999999996 0.078238 0.04757600000000001 1.0000\n O O22 1.0 0.02450700000000006 0.6560529999999998 0.781618 1.0000\n O O23 1.0 0.2792469999999998 0.918317 0.5565260000000001 1.0000\n O O24 1.0 0.8715789999999999 0.4884569999999999 0.5769810000000001 1.0000\n O O25 1.0 0.23611000000000004 0.9736199999999998 0.874356 1.0000\n O O26 1.0 0.024597000000000063 0.6509499999999999 0.292412 1.0000\n O O27 1.0 0.9056649999999999 0.6450119999999999 0.14186400000000002 1.0000\n O O28 1.0 0.03244900000000002 0.7712549999999999 0.11422300000000005 1.0000\n O O29 1.0 0.855404 0.152312 0.997921 1.0000\n O O30 1.0 0.09501400000000002 0.34674199999999994 0.03643100000000002 1.0000\n O O31 1.0 0.848045 0.8271279999999998 0.7357000000000004 1.0000\n O O32 1.0 0.026380000000000108 0.7638899999999997 0.625644 1.0000\n O O33 1.0 0.27747600000000006 0.28839699999999985 0.9350950000000003 1.0000\n O O34 1.0 0.17287199999999994 0.15195499999999998 0.7643000000000002 1.0000\n O O35 1.0 0.3549879999999999 0.09433499999999999 0.3581360000000002 1.0000\n O O36 1.0 0.13735200000000003 0.491019 0.9296840000000001 1.0000\n O O37 1.0 0.08098300000000005 0.3520949999999999 0.34700300000000006 1.0000\n O O38 1.0 0.9736199999999997 0.23611 0.37435600000000013 1.0000\n O O39 1.0 0.7712549999999999 0.03244899999999996 0.6142230000000003 1.0000\n O O40 1.0 0.9754929999999999 0.34394699999999995 0.21838200000000008 1.0000\n O O41 1.0 0.4910189999999997 0.13735199999999997 0.4296840000000002 1.0000\n O O42 1.0 0.645012 0.905665 0.641864 1.0000\n O O43 1.0 0.15195499999999998 0.17287199999999991 0.2643000000000001 1.0000\n O O44 1.0 0.346742 0.09501399999999997 0.536431 1.0000\n O O45 1.0 0.967551 0.22874499999999995 0.8857770000000001 1.0000\n O O46 1.0 0.7225239999999997 0.711603 0.06490500000000002 1.0000\n O O47 1.0 0.14459599999999997 0.8476879999999999 0.0020790000000000006 1.0000\n O O48 1.0 0.09433500000000004 0.35498799999999997 0.858136 1.0000\n O O49 1.0 0.6509499999999999 0.02459699999999999 0.7924120000000001 1.0000\n O O50 1.0 0.9269989999999998 0.28372600000000003 0.570533 1.0000\n O O51 1.0 0.656053 0.024506999999999998 0.281618 1.0000\n O O52 1.0 0.6479050000000001 0.9190169999999999 0.15299700000000008 1.0000\n O O53 1.0 0.862648 0.5089809999999999 0.070316 1.0000\n O O54 1.0 0.48845700000000003 0.8715789999999998 0.076981 1.0000\n O O55 1.0 0.28372600000000003 0.9269989999999999 0.07053300000000003 1.0000\n O O56 1.0 0.2287450000000001 0.967551 0.385777 1.0000\n O O57 1.0 0.975403 0.34904999999999997 0.7075880000000003 1.0000\n O O58 1.0 0.9375599999999993 0.916082 0.9805920000000004 1.0000\n O O59 1.0 0.28839699999999985 0.277476 0.435095 1.0000\n O O60 1.0 0.07300099999999989 0.716274 0.42946700000000015 1.0000\n O O61 1.0 0.9217619999999995 0.649541 0.45242400000000016 1.0000\n O O62 1.0 0.152312 0.8554039999999999 0.49792100000000017 1.0000\n O O63 1.0 0.3439470000000001 0.9754929999999999 0.718382 1.0000\n O O64 1.0 0.34905000000000014 0.9754029999999997 0.20758800000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al16P16O64Ga\n_chemical_formula_sum \"Al16 P16 O64 Ga1\"\n_cell_length_a 13.383214\n_cell_length_b 13.383214\n_cell_length_c 14.232741730000003\n_cell_angle_alpha 82.59023077999998\n_cell_angle_beta 82.59023077999998\n_cell_angle_gamma 62.558494020000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.14487299999999986 0.373092 0.4377750000000002 1.0000\n Al Al2 1.0 0.3691909999999998 0.963403 0.5961070000000004 1.0000\n Al Al3 1.0 0.271433 0.052606999999999966 0.3034950000000002 1.0000\n Al Al4 1.0 0.7285670000000001 0.9473929999999999 0.6965050000000004 1.0000\n Al Al5 1.0 0.9473930000000003 0.7285669999999996 0.1965050000000001 1.0000\n Al Al6 1.0 0.03659699999999994 0.630809 0.9038930000000002 1.0000\n Al Al7 1.0 0.18191799999999997 0.9575929999999999 0.9911740000000003 1.0000\n Al Al8 1.0 0.6308089999999995 0.03659699999999998 0.40389300000000017 1.0000\n Al Al9 1.0 0.04240700000000008 0.818082 0.508826 1.0000\n Al Al10 1.0 0.9634029999999997 0.369191 0.096107 1.0000\n Al Al11 1.0 0.6269080000000001 0.8551269999999999 0.062225 1.0000\n Al Al12 1.0 0.05260700000000004 0.2714329999999999 0.8034950000000001 1.0000\n Al Al13 1.0 0.818082 0.042407 0.008826 1.0000\n Al Al14 1.0 0.957593 0.181918 0.49117400000000005 1.0000\n Al Al15 1.0 0.8551269999999996 0.626908 0.562225 1.0000\n Al Al16 1.0 0.373092 0.14487299999999995 0.9377750000000004 1.0000\n P P1 1.0 0.8142559999999998 0.048410999999999975 0.5103880000000002 1.0000\n P P2 1.0 0.6299409999999998 0.849406 0.560229 1.0000\n P P3 1.0 0.632455 0.036342 0.89978 1.0000\n P P4 1.0 0.15059399999999998 0.370059 0.939771 1.0000\n P P5 1.0 0.04602299999999995 0.275808 0.30141600000000013 1.0000\n P P6 1.0 0.8494059999999999 0.629941 0.060229 1.0000\n P P7 1.0 0.953977 0.7241919999999998 0.6985840000000002 1.0000\n P P8 1.0 0.048411000000000017 0.814256 0.010388000000000005 1.0000\n P P9 1.0 0.36754499999999984 0.963658 0.10022000000000005 1.0000\n P P10 1.0 0.2758079999999999 0.04602299999999997 0.8014160000000004 1.0000\n P P11 1.0 0.03634200000000004 0.6324549999999999 0.3997800000000002 1.0000\n P P12 1.0 0.370059 0.15059399999999995 0.4397710000000002 1.0000\n P P13 1.0 0.963658 0.367545 0.6002200000000003 1.0000\n P P14 1.0 0.185744 0.9515889999999999 0.48961200000000016 1.0000\n P P15 1.0 0.7241919999999998 0.953977 0.198584 1.0000\n P P16 1.0 0.951589 0.18574399999999994 0.9896120000000004 1.0000\n O O1 1.0 0.8271279999999999 0.848045 0.2357 1.0000\n O O2 1.0 0.508981 0.862648 0.5703160000000004 1.0000\n O O3 1.0 0.9190170000000001 0.647905 0.652997 1.0000\n O O4 1.0 0.9160820000000001 0.9375599999999998 0.4805920000000002 1.0000\n O O5 1.0 0.06244000000000001 0.08391799999999996 0.019408000000000012 1.0000\n O O6 1.0 0.6532580000000001 0.9049859999999996 0.4635690000000001 1.0000\n O O7 1.0 0.08391799999999996 0.062439999999999975 0.5194080000000002 1.0000\n O O8 1.0 0.352095 0.080983 0.847003 1.0000\n O O9 1.0 0.9049860000000001 0.6532579999999998 0.9635690000000003 1.0000\n O O10 1.0 0.716274 0.073001 0.929467 1.0000\n O O11 1.0 0.12842099999999992 0.511543 0.42301900000000014 1.0000\n O O12 1.0 0.720753 0.081683 0.443474 1.0000\n O O13 1.0 0.711603 0.7225239999999999 0.5649050000000001 1.0000\n O O14 1.0 0.9183169999999999 0.279247 0.056526000000000014 1.0000\n O O15 1.0 0.08168300000000013 0.7207529999999996 0.9434740000000003 1.0000\n O O16 1.0 0.078238 0.350459 0.547576 1.0000\n O O17 1.0 0.8476879999999997 0.14459599999999995 0.502079 1.0000\n O O18 1.0 0.7638899999999997 0.026379999999999997 0.125644 1.0000\n O O19 1.0 0.6495410000000001 0.9217619999999999 0.952424 1.0000\n O O20 1.0 0.511543 0.12842099999999995 0.9230190000000004 1.0000\n O O21 1.0 0.35045899999999996 0.078238 0.04757600000000001 1.0000\n O O22 1.0 0.02450700000000006 0.6560529999999998 0.781618 1.0000\n O O23 1.0 0.2792469999999998 0.918317 0.5565260000000001 1.0000\n O O24 1.0 0.8715789999999999 0.4884569999999999 0.5769810000000001 1.0000\n O O25 1.0 0.23611000000000004 0.9736199999999998 0.874356 1.0000\n O O26 1.0 0.024597000000000063 0.6509499999999999 0.292412 1.0000\n O O27 1.0 0.9056649999999999 0.6450119999999999 0.14186400000000002 1.0000\n O O28 1.0 0.03244900000000002 0.7712549999999999 0.11422300000000005 1.0000\n O O29 1.0 0.855404 0.152312 0.997921 1.0000\n O O30 1.0 0.09501400000000002 0.34674199999999994 0.03643100000000002 1.0000\n O O31 1.0 0.848045 0.8271279999999998 0.7357000000000004 1.0000\n O O32 1.0 0.026380000000000108 0.7638899999999997 0.625644 1.0000\n O O33 1.0 0.27747600000000006 0.28839699999999985 0.9350950000000003 1.0000\n O O34 1.0 0.17287199999999994 0.15195499999999998 0.7643000000000002 1.0000\n O O35 1.0 0.3549879999999999 0.09433499999999999 0.3581360000000002 1.0000\n O O36 1.0 0.13735200000000003 0.491019 0.9296840000000001 1.0000\n O O37 1.0 0.08098300000000005 0.3520949999999999 0.34700300000000006 1.0000\n O O38 1.0 0.9736199999999997 0.23611 0.37435600000000013 1.0000\n O O39 1.0 0.7712549999999999 0.03244899999999996 0.6142230000000003 1.0000\n O O40 1.0 0.9754929999999999 0.34394699999999995 0.21838200000000008 1.0000\n O O41 1.0 0.4910189999999997 0.13735199999999997 0.4296840000000002 1.0000\n O O42 1.0 0.645012 0.905665 0.641864 1.0000\n O O43 1.0 0.15195499999999998 0.17287199999999991 0.2643000000000001 1.0000\n O O44 1.0 0.346742 0.09501399999999997 0.536431 1.0000\n O O45 1.0 0.967551 0.22874499999999995 0.8857770000000001 1.0000\n O O46 1.0 0.7225239999999997 0.711603 0.06490500000000002 1.0000\n O O47 1.0 0.14459599999999997 0.8476879999999999 0.0020790000000000006 1.0000\n O O48 1.0 0.09433500000000004 0.35498799999999997 0.858136 1.0000\n O O49 1.0 0.6509499999999999 0.02459699999999999 0.7924120000000001 1.0000\n O O50 1.0 0.9269989999999998 0.28372600000000003 0.570533 1.0000\n O O51 1.0 0.656053 0.024506999999999998 0.281618 1.0000\n O O52 1.0 0.6479050000000001 0.9190169999999999 0.15299700000000008 1.0000\n O O53 1.0 0.862648 0.5089809999999999 0.070316 1.0000\n O O54 1.0 0.48845700000000003 0.8715789999999998 0.076981 1.0000\n O O55 1.0 0.28372600000000003 0.9269989999999999 0.07053300000000003 1.0000\n O O56 1.0 0.2287450000000001 0.967551 0.385777 1.0000\n O O57 1.0 0.975403 0.34904999999999997 0.7075880000000003 1.0000\n O O58 1.0 0.9375599999999993 0.916082 0.9805920000000004 1.0000\n O O59 1.0 0.28839699999999985 0.277476 0.435095 1.0000\n O O60 1.0 0.07300099999999989 0.716274 0.42946700000000015 1.0000\n O O61 1.0 0.9217619999999995 0.649541 0.45242400000000016 1.0000\n O O62 1.0 0.152312 0.8554039999999999 0.49792100000000017 1.0000\n O O63 1.0 0.3439470000000001 0.9754929999999999 0.718382 1.0000\n O O64 1.0 0.34905000000000014 0.9754029999999997 0.20758800000000008 1.0000\n Ga Ga1 1.0 0.06903367199999999 0.5912838039999999 0.34831179600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "826c9960-ada6-4797-bb8c-a3fbc1a37bb7", "mp_id": "mp-757246", "action_prompt": "Insert a La atom in the line between atoms at indices 11 and 1, and the inserted atom must be 1.09 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti6V2O16\n_chemical_formula_sum \"Li4 Ti6 V2 O16\"\n_cell_length_a 5.98040853\n_cell_length_b 6.07271908\n_cell_length_c 8.497984319999999\n_cell_angle_alpha 88.70740442000002\n_cell_angle_beta 90.00716979\n_cell_angle_gamma 89.68097839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999800000000005 0.499999 0.9999990000000001 1.0000\n Li Li2 1.0 0.9999970000000001 0.9999989999999996 0.4999990000000001 1.0000\n Li Li3 1.0 0.749994 0.2499959999999999 0.25 1.0000\n Li Li4 1.0 0.24999900000000003 0.750002 0.7499990000000002 1.0000\n Ti Ti1 1.0 0.249994 0.750004 0.250001 1.0000\n Ti Ti2 1.0 0.749999 0.250005 0.749993 1.0000\n Ti Ti3 1.0 0.7500030000000002 0.749996 0.250007 1.0000\n Ti Ti4 1.0 0.24999500000000002 0.24999999999999992 0.749996 1.0000\n Ti Ti5 1.0 4.999999999999984e-06 0.499999 0.49999800000000005 1.0000\n Ti Ti6 1.0 0.5000030000000001 9.99999999996238e-07 0.9999990000000001 1.0000\n V V1 1.0 1.9e-05 1.4999999999999995e-05 8e-06 1.0000\n V V2 1.0 0.499978 0.499979 0.4999999999999999 1.0000\n O O1 1.0 0.9993880000000003 0.527167 0.263819 1.0000\n O O2 1.0 0.4993860000000001 0.027156 0.763812 1.0000\n O O3 1.0 0.0006110000000000011 0.4728329999999999 0.736179 1.0000\n O O4 1.0 0.500613 0.9728449999999997 0.236185 1.0000\n O O5 1.0 0.732596 0.773736 0.020355 1.0000\n O O6 1.0 0.23258200000000007 0.273702 0.520347 1.0000\n O O7 1.0 0.267411 0.22626699999999997 0.9796450000000001 1.0000\n O O8 1.0 0.767425 0.726302 0.479653 1.0000\n O O9 1.0 0.26775 0.7702129999999998 0.014302 1.0000\n O O10 1.0 0.7677740000000001 0.27016599999999996 0.514294 1.0000\n O O11 1.0 0.504499 0.533238 0.251141 1.0000\n O O12 1.0 0.004495000000000001 0.03324699999999999 0.751175 1.0000\n O O13 1.0 0.4955 0.466763 0.748865 1.0000\n O O14 1.0 0.9955040000000001 0.966755 0.24883 1.0000\n O O15 1.0 0.732256 0.229784 0.9856980000000001 1.0000\n O O16 1.0 0.23223300000000002 0.729829 0.48570499999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti6V2O16La\n_chemical_formula_sum \"Li4 Ti6 V2 O16 La1\"\n_cell_length_a 5.98040853\n_cell_length_b 6.07271908\n_cell_length_c 8.497984319999999\n_cell_angle_alpha 88.70740442000002\n_cell_angle_beta 90.00716979\n_cell_angle_gamma 89.68097839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999800000000005 0.499999 0.9999990000000001 1.0000\n Li Li2 1.0 0.9999970000000001 0.9999989999999996 0.4999990000000001 1.0000\n Li Li3 1.0 0.749994 0.2499959999999999 0.25 1.0000\n Li Li4 1.0 0.24999900000000003 0.750002 0.7499990000000002 1.0000\n Ti Ti1 1.0 0.249994 0.750004 0.250001 1.0000\n Ti Ti2 1.0 0.749999 0.250005 0.749993 1.0000\n Ti Ti3 1.0 0.7500030000000002 0.749996 0.250007 1.0000\n Ti Ti4 1.0 0.24999500000000002 0.24999999999999992 0.749996 1.0000\n Ti Ti5 1.0 4.999999999999984e-06 0.499999 0.49999800000000005 1.0000\n Ti Ti6 1.0 0.5000030000000001 9.99999999996238e-07 0.9999990000000001 1.0000\n V V1 1.0 1.9e-05 1.4999999999999995e-05 8e-06 1.0000\n V V2 1.0 0.499978 0.499979 0.4999999999999999 1.0000\n O O1 1.0 0.9993880000000003 0.527167 0.263819 1.0000\n O O2 1.0 0.4993860000000001 0.027156 0.763812 1.0000\n O O3 1.0 0.0006110000000000011 0.4728329999999999 0.736179 1.0000\n O O4 1.0 0.500613 0.9728449999999997 0.236185 1.0000\n O O5 1.0 0.732596 0.773736 0.020355 1.0000\n O O6 1.0 0.23258200000000007 0.273702 0.520347 1.0000\n O O7 1.0 0.267411 0.22626699999999997 0.9796450000000001 1.0000\n O O8 1.0 0.767425 0.726302 0.479653 1.0000\n O O9 1.0 0.26775 0.7702129999999998 0.014302 1.0000\n O O10 1.0 0.7677740000000001 0.27016599999999996 0.514294 1.0000\n O O11 1.0 0.504499 0.533238 0.251141 1.0000\n O O12 1.0 0.004495000000000001 0.03324699999999999 0.751175 1.0000\n O O13 1.0 0.4955 0.466763 0.748865 1.0000\n O O14 1.0 0.9955040000000001 0.966755 0.24883 1.0000\n O O15 1.0 0.732256 0.229784 0.9856980000000001 1.0000\n O O16 1.0 0.23223300000000002 0.729829 0.48570499999999994 1.0000\n La La1 1.0 0.627982864 0.6279841199999999 0.4999997439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa768988-3630-40e4-9536-d311c441d882", "mp_id": "mp-1516711", "action_prompt": "Insert a Ca atom in the line between atoms at indices 7 and 12, and the inserted atom must be 2.71 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24\n_chemical_formula_sum \"Sr8 Sm4 Nb4 O24\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24Ca\n_chemical_formula_sum \"Sr8 Sm4 Nb4 O24 Ca1\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n Ca Ca1 1.0 0.28950000000000004 0.5964999999999999 0.5964999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d3108f4-f5ec-4bee-9a00-90dda175ce18", "mp_id": "mp-1236137", "action_prompt": "Insert a Hf atom in the line between atoms at indices 7 and 5, and the inserted atom must be 3.42 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY4Bi4O12\n_chemical_formula_sum \"Li1 Y4 Bi4 O12\"\n_cell_length_a 5.96680956\n_cell_length_b 6.0726233800000005\n_cell_length_c 9.440687\n_cell_angle_alpha 92.39237984999998\n_cell_angle_beta 88.64828208\n_cell_angle_gamma 94.05135863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34215300000000004 0.35688700000000007 0.039319 1.0000\n Y Y1 1.0 0.962736 0.046326 0.771109 1.0000\n Y Y2 1.0 0.566148 0.560095 0.289055 1.0000\n Y Y3 1.0 0.516636 0.48852 0.716864 1.0000\n Y Y4 1.0 0.973769 0.062632 0.224423 1.0000\n Bi Bi1 1.0 0.06382600000000001 0.4999730000000001 0.491983 1.0000\n Bi Bi2 1.0 0.524623 0.032329 0.476985 1.0000\n Bi Bi3 1.0 0.454566 0.9183970000000002 0.015802 1.0000\n Bi Bi4 1.0 0.9076910000000001 0.499519 0.977389 1.0000\n O O1 1.0 0.765115 0.304161 0.387878 1.0000\n O O2 1.0 0.190089 0.258693 0.637365 1.0000\n O O3 1.0 0.7452999999999999 0.774216 0.10903699999999998 1.0000\n O O4 1.0 0.346636 0.59091 0.912214 1.0000\n O O5 1.0 0.427493 0.657422 0.526133 1.0000\n O O6 1.0 0.8062070000000001 0.845787 0.393927 1.0000\n O O7 1.0 0.1011139999999999 0.1268 0.9887230000000001 1.0000\n O O8 1.0 0.64255 0.297923 0.108073 1.0000\n O O9 1.0 0.226714 0.351662 0.304707 1.0000\n O O10 1.0 0.657555 0.157688 0.686047 1.0000\n O O11 1.0 0.29905200000000004 0.854159 0.218294 1.0000\n O O12 1.0 0.8341930000000001 0.701319 0.767532 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY4Bi4O12Hf\n_chemical_formula_sum \"Li1 Y4 Bi4 O12 Hf1\"\n_cell_length_a 5.96680956\n_cell_length_b 6.0726233800000005\n_cell_length_c 9.440687\n_cell_angle_alpha 92.39237984999998\n_cell_angle_beta 88.64828208\n_cell_angle_gamma 94.05135863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34215300000000004 0.35688700000000007 0.039319 1.0000\n Y Y1 1.0 0.962736 0.046326 0.771109 1.0000\n Y Y2 1.0 0.566148 0.560095 0.289055 1.0000\n Y Y3 1.0 0.516636 0.48852 0.716864 1.0000\n Y Y4 1.0 0.973769 0.062632 0.224423 1.0000\n Bi Bi1 1.0 0.06382600000000001 0.4999730000000001 0.491983 1.0000\n Bi Bi2 1.0 0.524623 0.032329 0.476985 1.0000\n Bi Bi3 1.0 0.454566 0.9183970000000002 0.015802 1.0000\n Bi Bi4 1.0 0.9076910000000001 0.499519 0.977389 1.0000\n O O1 1.0 0.765115 0.304161 0.387878 1.0000\n O O2 1.0 0.190089 0.258693 0.637365 1.0000\n O O3 1.0 0.7452999999999999 0.774216 0.10903699999999998 1.0000\n O O4 1.0 0.346636 0.59091 0.912214 1.0000\n O O5 1.0 0.427493 0.657422 0.526133 1.0000\n O O6 1.0 0.8062070000000001 0.845787 0.393927 1.0000\n O O7 1.0 0.1011139999999999 0.1268 0.9887230000000001 1.0000\n O O8 1.0 0.64255 0.297923 0.108073 1.0000\n O O9 1.0 0.226714 0.351662 0.304707 1.0000\n O O10 1.0 0.657555 0.157688 0.686047 1.0000\n O O11 1.0 0.29905200000000004 0.854159 0.218294 1.0000\n O O12 1.0 0.8341930000000001 0.701319 0.767532 1.0000\n Hf Hf1 1.0 0.21699608000000004 0.6639952080000002 0.30532004799999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a45e03f6-2546-43e5-ba60-bdc5754bb425", "mp_id": "mp-771159", "action_prompt": "Insert a Og atom in the line between atoms at indices 9 and 12, and the inserted atom must be 1.96 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6W2O16\n_chemical_formula_sum \"Li4 V6 W2 O16\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6W2O16Og\n_chemical_formula_sum \"Li4 V6 W2 O16 Og1\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n Og Og1 1.0 0.6131015250000001 0.8131323149999998 0.7738782799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94f6f501-e7ab-4ca8-87b4-3f75e2edf9a3", "mp_id": "mp-505712", "action_prompt": "Insert a Nb atom in the line between atoms at indices 10 and 8, and the inserted atom must be 7.57 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Ho2Zn2Se6\n_chemical_formula_sum \"Cs2 Ho2 Zn2 Se6\"\n_cell_length_a 8.28448384\n_cell_length_b 8.28448384\n_cell_length_c 10.92566093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.10575998000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25761969999999973 0.7423802999999997 0.7500000000000002 1.0000\n Cs Cs2 1.0 0.7423802999999997 0.2576197 0.25 1.0000\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.53909132 0.46090868 0.7500000000000002 1.0000\n Zn Zn2 1.0 0.46090868 0.53909132 0.25 1.0000\n Se Se1 1.0 0.61632841 0.38367159 0.9415268900000002 1.0000\n Se Se2 1.0 0.38367159 0.61632841 0.058473110000000016 1.0000\n Se Se3 1.0 0.38367159 0.61632841 0.4415268900000001 1.0000\n Se Se4 1.0 0.61632841 0.38367159 0.55847311 1.0000\n Se Se5 1.0 0.94606387 0.05393613 0.7500000000000002 1.0000\n Se Se6 1.0 0.053936130000000054 0.94606387 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Ho2Zn2Se6Nb\n_chemical_formula_sum \"Cs2 Ho2 Zn2 Se6 Nb1\"\n_cell_length_a 8.28448384\n_cell_length_b 8.28448384\n_cell_length_c 10.92566093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.10575998000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25761969999999973 0.7423802999999997 0.7500000000000002 1.0000\n Cs Cs2 1.0 0.7423802999999997 0.2576197 0.25 1.0000\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.53909132 0.46090868 0.7500000000000002 1.0000\n Zn Zn2 1.0 0.46090868 0.53909132 0.25 1.0000\n Se Se1 1.0 0.61632841 0.38367159 0.9415268900000002 1.0000\n Se Se2 1.0 0.38367159 0.61632841 0.058473110000000016 1.0000\n Se Se3 1.0 0.38367159 0.61632841 0.4415268900000001 1.0000\n Se Se4 1.0 0.61632841 0.38367159 0.55847311 1.0000\n Se Se5 1.0 0.94606387 0.05393613 0.7500000000000002 1.0000\n Se Se6 1.0 0.053936130000000054 0.94606387 0.25 1.0000\n Nb Nb1 1.0 0.50402353792 0.49597646208000007 0.5075401355400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "511740aa-6fbd-434f-9fa9-65fe709ed296", "mp_id": "mp-1193265", "action_prompt": "Insert a Ba atom in the line between atoms at indices 19 and 7, and the inserted atom must be 5.41 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sb4Se12\n_chemical_formula_sum \"Na12 Sb4 Se12\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sb4Se12Ba\n_chemical_formula_sum \"Na12 Sb4 Se12 Ba1\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n Ba Ba1 1.0 0.35164390736 0.39121920708 0.41589475018000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecd5e71d-977b-48bd-aea1-f898acae1d7a", "mp_id": "mp-1191147", "action_prompt": "Insert a Fe atom in the line between atoms at indices 3 and 10, and the inserted atom must be 2.00 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Fe12P7\n_chemical_formula_sum \"Sm2 Fe12 P7\"\n_cell_length_a 9.02490835\n_cell_length_b 9.02490835\n_cell_length_c 3.659076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.3333329999999998 0.6666669999999997 0.0 1.0000\n Sm Sm2 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.42664699999999983 0.37192299999999984 0.0 1.0000\n Fe Fe2 1.0 0.628077 0.05472499999999998 0.0 1.0000\n Fe Fe3 1.0 0.9452749999999999 0.573353 0.0 1.0000\n Fe Fe4 1.0 0.152891 0.879281 0.0 1.0000\n Fe Fe5 1.0 0.120719 0.27361 0.0 1.0000\n Fe Fe6 1.0 0.7263899999999999 0.8471089999999997 0.0 1.0000\n Fe Fe7 1.0 0.3823639999999999 0.951563 0.5 1.0000\n Fe Fe8 1.0 0.04843699999999993 0.4308009999999998 0.5 1.0000\n Fe Fe9 1.0 0.5691989999999998 0.6176359999999996 0.5 1.0000\n Fe Fe10 1.0 0.21734299999999998 0.11948899999999996 0.5 1.0000\n Fe Fe11 1.0 0.880511 0.097855 0.5 1.0000\n Fe Fe12 1.0 0.9021449999999999 0.7826569999999997 0.5 1.0000\n P P1 1.0 0.40632399999999996 0.109908 0.0 1.0000\n P P2 1.0 0.8900919999999999 0.296416 0.0 1.0000\n P P3 1.0 0.703584 0.593676 0.0 1.0000\n P P4 1.0 0.10837699999999986 0.7108889999999997 0.5 1.0000\n P P5 1.0 0.289111 0.397487 0.5 1.0000\n P P6 1.0 0.6025130000000001 0.891623 0.5 1.0000\n P P7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Fe12P7Fe\n_chemical_formula_sum \"Sm2 Fe13 P7\"\n_cell_length_a 9.02490835\n_cell_length_b 9.02490835\n_cell_length_c 3.659076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.3333329999999998 0.6666669999999997 0.0 1.0000\n Sm Sm2 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.42664699999999983 0.37192299999999984 0.0 1.0000\n Fe Fe2 1.0 0.628077 0.05472499999999998 0.0 1.0000\n Fe Fe3 1.0 0.9452749999999999 0.573353 0.0 1.0000\n Fe Fe4 1.0 0.152891 0.879281 0.0 1.0000\n Fe Fe5 1.0 0.120719 0.27361 0.0 1.0000\n Fe Fe6 1.0 0.7263899999999999 0.8471089999999997 0.0 1.0000\n Fe Fe7 1.0 0.3823639999999999 0.951563 0.5 1.0000\n Fe Fe8 1.0 0.04843699999999993 0.4308009999999998 0.5 1.0000\n Fe Fe9 1.0 0.5691989999999998 0.6176359999999996 0.5 1.0000\n Fe Fe10 1.0 0.21734299999999998 0.11948899999999996 0.5 1.0000\n Fe Fe11 1.0 0.880511 0.097855 0.5 1.0000\n Fe Fe12 1.0 0.9021449999999999 0.7826569999999997 0.5 1.0000\n P P1 1.0 0.40632399999999996 0.109908 0.0 1.0000\n P P2 1.0 0.8900919999999999 0.296416 0.0 1.0000\n P P3 1.0 0.703584 0.593676 0.0 1.0000\n P P4 1.0 0.10837699999999986 0.7108889999999997 0.5 1.0000\n P P5 1.0 0.289111 0.397487 0.5 1.0000\n P P6 1.0 0.6025130000000001 0.891623 0.5 1.0000\n P P7 1.0 0.0 0.0 0.0 1.0000\n Fe Fe13 1.0 0.6073519439999998 0.2528696719999998 0.176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcf93906-bc68-4c37-8873-49734dcb6dde", "mp_id": "mp-2236954", "action_prompt": "Insert a Og atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.49 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6O6F6\n_chemical_formula_sum \"Co6 O6 F6\"\n_cell_length_a 4.5388127\n_cell_length_b 4.49083901\n_cell_length_c 9.009186039999998\n_cell_angle_alpha 89.99284555999999\n_cell_angle_beta 91.44723278\n_cell_angle_gamma 89.99728025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9692389999999999 0.963308 0.000882 1.0000\n Co Co2 1.0 0.97199 0.984486 0.33195399999999997 1.0000\n Co Co3 1.0 0.032583 0.018697 0.666994 1.0000\n Co Co4 1.0 0.532663 0.481231 0.167036 1.0000\n Co Co5 1.0 0.472145 0.51552 0.831966 1.0000\n Co Co6 1.0 0.469023 0.536568 0.500954 1.0000\n O O1 1.0 0.196213 0.815594 0.828997 1.0000\n O O2 1.0 0.187599 0.827866 0.501446 1.0000\n O O3 1.0 0.31214099999999995 0.320998 0.6663339999999999 1.0000\n O O4 1.0 0.6876969999999998 0.672333 0.001427 1.0000\n O O5 1.0 0.696037 0.684463 0.329111 1.0000\n O O6 1.0 0.812378 0.179126 0.16641 1.0000\n F F1 1.0 0.216361 0.773048 0.164108 1.0000\n F F2 1.0 0.307536 0.286717 0.329665 1.0000\n F F3 1.0 0.306242 0.276688 0.009563 1.0000\n F F4 1.0 0.7163419999999999 0.726773 0.664061 1.0000\n F F5 1.0 0.807677 0.213251 0.829495 1.0000\n F F6 1.0 0.8061339999999998 0.223334 0.509602 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6O6F6Og\n_chemical_formula_sum \"Co6 O6 F6 Og1\"\n_cell_length_a 4.5388127\n_cell_length_b 4.49083901\n_cell_length_c 9.009186039999998\n_cell_angle_alpha 89.99284555999999\n_cell_angle_beta 91.44723278\n_cell_angle_gamma 89.99728025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9692389999999999 0.963308 0.000882 1.0000\n Co Co2 1.0 0.97199 0.984486 0.33195399999999997 1.0000\n Co Co3 1.0 0.032583 0.018697 0.666994 1.0000\n Co Co4 1.0 0.532663 0.481231 0.167036 1.0000\n Co Co5 1.0 0.472145 0.51552 0.831966 1.0000\n Co Co6 1.0 0.469023 0.536568 0.500954 1.0000\n O O1 1.0 0.196213 0.815594 0.828997 1.0000\n O O2 1.0 0.187599 0.827866 0.501446 1.0000\n O O3 1.0 0.31214099999999995 0.320998 0.6663339999999999 1.0000\n O O4 1.0 0.6876969999999998 0.672333 0.001427 1.0000\n O O5 1.0 0.696037 0.684463 0.329111 1.0000\n O O6 1.0 0.812378 0.179126 0.16641 1.0000\n F F1 1.0 0.216361 0.773048 0.164108 1.0000\n F F2 1.0 0.307536 0.286717 0.329665 1.0000\n F F3 1.0 0.306242 0.276688 0.009563 1.0000\n F F4 1.0 0.7163419999999999 0.726773 0.664061 1.0000\n F F5 1.0 0.807677 0.213251 0.829495 1.0000\n F F6 1.0 0.8061339999999998 0.223334 0.509602 1.0000\n Og Og1 1.0 0.9309907199999998 0.9242697 0.046834060000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d561827-fdba-4588-904b-08e5c7e36d62", "mp_id": "mp-1032565", "action_prompt": "Insert a Sb atom in the line between atoms at indices 2 and 6, and the inserted atom must be 1.94 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6ZnBiO8\n_chemical_formula_sum \"Mg6 Zn1 Bi1 O8\"\n_cell_length_a 8.95553313\n_cell_length_b 4.51736221\n_cell_length_c 4.51736221\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26698623 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73301377 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26698623 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73301377 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26878208 0.0 0.0 1.0000\n O O2 1.0 0.73121792 0.0 0.0 1.0000\n O O3 1.0 0.27027034 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72972966 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6ZnBiO8Sb\n_chemical_formula_sum \"Mg6 Zn1 Bi1 O8 Sb1\"\n_cell_length_a 8.95553313\n_cell_length_b 4.51736221\n_cell_length_c 4.51736221\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26698623 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73301377 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26698623 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73301377 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26878208 0.0 0.0 1.0000\n O O2 1.0 0.73121792 0.0 0.0 1.0000\n O O3 1.0 0.27027034 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72972966 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sb Sb1 1.0 0.10919736807 0.0 0.2045 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa1aae47-7d36-4371-8025-e5e891bc6646", "mp_id": "mp-1079659", "action_prompt": "Insert a Xe atom in the line between atoms at indices 7 and 4, and the inserted atom must be 1.13 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2B4Mo4\n_chemical_formula_sum \"Ta2 B4 Mo4\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2B4Mo4Xe\n_chemical_formula_sum \"Ta2 B4 Mo4 Xe1\"\n_cell_length_a 6.126533\n_cell_length_b 6.126533\n_cell_length_c 3.192332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ta Ta2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.109299 0.6092990000000001 0.0 1.0000\n B B2 1.0 0.8907010000000001 0.390701 0.0 1.0000\n B B3 1.0 0.6092990000000001 0.8907010000000001 0.0 1.0000\n B B4 1.0 0.390701 0.109299 0.0 1.0000\n Mo Mo1 1.0 0.6738270000000002 0.17382700000000004 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.326173 0.826173 0.49999999999999994 1.0000\n Mo Mo3 1.0 0.17382700000000004 0.326173 0.49999999999999994 1.0000\n Mo Mo4 1.0 0.826173 0.6738270000000002 0.49999999999999994 1.0000\n Xe Xe1 1.0 0.4600915980000001 0.856694744 0.2635 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "150283f1-19f5-4aa2-bd82-d39b66b36794", "mp_id": "mp-753901", "action_prompt": "Insert a Hf atom in the line between atoms at indices 0 and 7, and the inserted atom must be 1.14 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Cu2O8\n_chemical_formula_sum \"Er4 Cu2 O8\"\n_cell_length_a 6.48362809\n_cell_length_b 6.483628090000001\n_cell_length_c 5.467002\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.09180630999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.655025 0.344975 0.0 1.0000\n Er Er2 1.0 0.344975 0.655025 0.0 1.0000\n Er Er3 1.0 0.8449750000000003 0.155025 0.49999999999999994 1.0000\n Er Er4 1.0 0.15502500000000008 0.8449750000000001 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.697515 0.697515 0.19823600000000002 1.0000\n O O2 1.0 0.509737 0.009737 0.25 1.0000\n O O3 1.0 0.009737000000000006 0.509737 0.25 1.0000\n O O4 1.0 0.19751500000000002 0.197515 0.30176400000000003 1.0000\n O O5 1.0 0.8024850000000001 0.8024850000000001 0.698236 1.0000\n O O6 1.0 0.990263 0.49026300000000006 0.75 1.0000\n O O7 1.0 0.49026300000000006 0.9902630000000002 0.75 1.0000\n O O8 1.0 0.302485 0.302485 0.801764 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Cu2O8Hf\n_chemical_formula_sum \"Er4 Cu2 O8 Hf1\"\n_cell_length_a 6.48362809\n_cell_length_b 6.483628090000001\n_cell_length_c 5.467002\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.09180630999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.655025 0.344975 0.0 1.0000\n Er Er2 1.0 0.344975 0.655025 0.0 1.0000\n Er Er3 1.0 0.8449750000000003 0.155025 0.49999999999999994 1.0000\n Er Er4 1.0 0.15502500000000008 0.8449750000000001 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.697515 0.697515 0.19823600000000002 1.0000\n O O2 1.0 0.509737 0.009737 0.25 1.0000\n O O3 1.0 0.009737000000000006 0.509737 0.25 1.0000\n O O4 1.0 0.19751500000000002 0.197515 0.30176400000000003 1.0000\n O O5 1.0 0.8024850000000001 0.8024850000000001 0.698236 1.0000\n O O6 1.0 0.990263 0.49026300000000006 0.75 1.0000\n O O7 1.0 0.49026300000000006 0.9902630000000002 0.75 1.0000\n O O8 1.0 0.302485 0.302485 0.801764 1.0000\n Hf Hf1 1.0 0.57947524 0.17065123999999995 0.13000000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4ad6cfd-0dac-4747-a736-5218b125e6a3", "mp_id": "mp-863373", "action_prompt": "Insert a Sc atom in the line between atoms at indices 40 and 62, and the inserted atom must be 2.43 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Co12P12O48\n_chemical_formula_sum \"Li12 Co12 P12 O48\"\n_cell_length_a 7.521903\n_cell_length_b 8.49533\n_cell_length_c 16.88228373\n_cell_angle_alpha 60.10124674000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664297 0.663365 0.405367 1.0000\n Li Li2 1.0 0.8255770000000003 0.31481700000000007 0.75996 1.0000\n Li Li3 1.0 0.6645020000000001 0.012941999999999987 0.08381900000000002 1.0000\n Li Li4 1.0 0.164502 0.9870580000000001 0.4161810000000001 1.0000\n Li Li5 1.0 0.325577 0.6851830000000001 0.7400400000000004 1.0000\n Li Li6 1.0 0.164297 0.336635 0.094633 1.0000\n Li Li7 1.0 0.835703 0.6633650000000002 0.905367 1.0000\n Li Li8 1.0 0.674423 0.314817 0.25996 1.0000\n Li Li9 1.0 0.835498 0.012942000000000013 0.583819 1.0000\n Li Li10 1.0 0.335498 0.9870580000000001 0.9161810000000004 1.0000\n Li Li11 1.0 0.17442300000000002 0.6851830000000001 0.2400400000000001 1.0000\n Li Li12 1.0 0.3357030000000001 0.33663499999999996 0.594633 1.0000\n Co Co1 1.0 0.951897 0.316962 0.925981 1.0000\n Co Co2 1.0 0.040598 0.6543819999999998 0.5857020000000002 1.0000\n Co Co3 1.0 0.4078570000000002 0.002938999999999937 0.25187400000000004 1.0000\n Co Co4 1.0 0.907857 0.9970610000000001 0.248126 1.0000\n Co Co5 1.0 0.540598 0.34561799999999987 0.914298 1.0000\n Co Co6 1.0 0.451897 0.683038 0.574019 1.0000\n Co Co7 1.0 0.548103 0.316962 0.425981 1.0000\n Co Co8 1.0 0.459402 0.654382 0.085702 1.0000\n Co Co9 1.0 0.092143 0.0029390000000000414 0.751874 1.0000\n Co Co10 1.0 0.592143 0.9970609999999996 0.7481260000000002 1.0000\n Co Co11 1.0 0.959402 0.34561799999999976 0.41429800000000017 1.0000\n Co Co12 1.0 0.048103 0.683038 0.07401900000000002 1.0000\n P P1 1.0 0.261352 0.638569 0.41238500000000006 1.0000\n P P2 1.0 0.22558000000000006 0.32448200000000005 0.771409 1.0000\n P P3 1.0 0.261732 0.038935999999999964 0.06967100000000004 1.0000\n P P4 1.0 0.761732 0.961064 0.4303290000000001 1.0000\n P P5 1.0 0.72558 0.6755179999999995 0.7285910000000003 1.0000\n P P6 1.0 0.761352 0.361431 0.08761500000000003 1.0000\n P P7 1.0 0.238648 0.6385689999999996 0.9123850000000003 1.0000\n P P8 1.0 0.27442 0.32448200000000005 0.271409 1.0000\n P P9 1.0 0.238268 0.038935999999999964 0.569671 1.0000\n P P10 1.0 0.738268 0.9610639999999998 0.9303290000000003 1.0000\n P P11 1.0 0.77442 0.6755179999999998 0.22859100000000007 1.0000\n P P12 1.0 0.738648 0.361431 0.587615 1.0000\n O O1 1.0 0.4386360000000001 0.567941 0.395814 1.0000\n O O2 1.0 0.8927260000000004 0.4223669999999999 0.626417 1.0000\n O O3 1.0 0.766074 0.1035509999999999 0.961675 1.0000\n O O4 1.0 0.381525 0.26146299999999983 0.8397260000000002 1.0000\n O O5 1.0 0.237418 0.5799659999999999 0.5157150000000001 1.0000\n O O6 1.0 0.764714 0.7823820000000002 0.28258600000000017 1.0000\n O O7 1.0 0.271011 0.930968 0.17683700000000008 1.0000\n O O8 1.0 0.048244 0.2724639999999996 0.8250480000000003 1.0000\n O O9 1.0 0.441415 0.13970599999999997 0.034472000000000017 1.0000\n O O10 1.0 0.230805 0.5297409999999999 0.6972320000000001 1.0000\n O O11 1.0 0.110906 0.180837 0.03893 1.0000\n O O12 1.0 0.26597 0.8518179999999999 0.36006400000000016 1.0000\n O O13 1.0 0.730805 0.47025899999999987 0.802768 1.0000\n O O14 1.0 0.7659700000000002 0.14818199999999995 0.13993600000000003 1.0000\n O O15 1.0 0.610906 0.8191629999999999 0.46107 1.0000\n O O16 1.0 0.941415 0.8602939999999999 0.46552800000000016 1.0000\n O O17 1.0 0.548244 0.727536 0.674952 1.0000\n O O18 1.0 0.7710110000000003 0.06903199999999998 0.323163 1.0000\n O O19 1.0 0.737418 0.42003399999999974 0.9842850000000003 1.0000\n O O20 1.0 0.881525 0.7385370000000001 0.660274 1.0000\n O O21 1.0 0.264714 0.21761799999999995 0.21741400000000005 1.0000\n O O22 1.0 0.266074 0.8964490000000005 0.5383250000000002 1.0000\n O O23 1.0 0.392726 0.5776329999999998 0.8735830000000002 1.0000\n O O24 1.0 0.938636 0.432059 0.10418600000000001 1.0000\n O O25 1.0 0.061364 0.5679410000000001 0.895814 1.0000\n O O26 1.0 0.607274 0.422367 0.126417 1.0000\n O O27 1.0 0.733926 0.103551 0.461675 1.0000\n O O28 1.0 0.735286 0.7823819999999997 0.7825860000000003 1.0000\n O O29 1.0 0.118475 0.26146300000000006 0.339726 1.0000\n O O30 1.0 0.262582 0.579966 0.015715 1.0000\n O O31 1.0 0.22898900000000003 0.9309679999999999 0.676837 1.0000\n O O32 1.0 0.4517560000000001 0.2724639999999999 0.32504800000000006 1.0000\n O O33 1.0 0.058585 0.139706 0.534472 1.0000\n O O34 1.0 0.38909400000000016 0.18083700000000005 0.53893 1.0000\n O O35 1.0 0.23403 0.8518180000000001 0.860064 1.0000\n O O36 1.0 0.269195 0.5297410000000001 0.197232 1.0000\n O O37 1.0 0.73403 0.14818199999999968 0.6399360000000003 1.0000\n O O38 1.0 0.889094 0.819163 0.96107 1.0000\n O O39 1.0 0.769195 0.470259 0.302768 1.0000\n O O40 1.0 0.5585850000000002 0.8602940000000001 0.965528 1.0000\n O O41 1.0 0.951756 0.727536 0.174952 1.0000\n O O42 1.0 0.728989 0.06903199999999989 0.8231630000000001 1.0000\n O O43 1.0 0.235286 0.21761800000000003 0.717414 1.0000\n O O44 1.0 0.762582 0.4200340000000001 0.484285 1.0000\n O O45 1.0 0.618475 0.7385370000000001 0.16027400000000006 1.0000\n O O46 1.0 0.233926 0.8964490000000004 0.038325 1.0000\n O O47 1.0 0.10727400000000002 0.577633 0.373583 1.0000\n O O48 1.0 0.561364 0.43205899999999964 0.6041860000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Co12P12O48Sc\n_chemical_formula_sum \"Li12 Co12 P12 O48 Sc1\"\n_cell_length_a 7.521903\n_cell_length_b 8.49533\n_cell_length_c 16.88228373\n_cell_angle_alpha 60.10124674000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664297 0.663365 0.405367 1.0000\n Li Li2 1.0 0.8255770000000003 0.31481700000000007 0.75996 1.0000\n Li Li3 1.0 0.6645020000000001 0.012941999999999987 0.08381900000000002 1.0000\n Li Li4 1.0 0.164502 0.9870580000000001 0.4161810000000001 1.0000\n Li Li5 1.0 0.325577 0.6851830000000001 0.7400400000000004 1.0000\n Li Li6 1.0 0.164297 0.336635 0.094633 1.0000\n Li Li7 1.0 0.835703 0.6633650000000002 0.905367 1.0000\n Li Li8 1.0 0.674423 0.314817 0.25996 1.0000\n Li Li9 1.0 0.835498 0.012942000000000013 0.583819 1.0000\n Li Li10 1.0 0.335498 0.9870580000000001 0.9161810000000004 1.0000\n Li Li11 1.0 0.17442300000000002 0.6851830000000001 0.2400400000000001 1.0000\n Li Li12 1.0 0.3357030000000001 0.33663499999999996 0.594633 1.0000\n Co Co1 1.0 0.951897 0.316962 0.925981 1.0000\n Co Co2 1.0 0.040598 0.6543819999999998 0.5857020000000002 1.0000\n Co Co3 1.0 0.4078570000000002 0.002938999999999937 0.25187400000000004 1.0000\n Co Co4 1.0 0.907857 0.9970610000000001 0.248126 1.0000\n Co Co5 1.0 0.540598 0.34561799999999987 0.914298 1.0000\n Co Co6 1.0 0.451897 0.683038 0.574019 1.0000\n Co Co7 1.0 0.548103 0.316962 0.425981 1.0000\n Co Co8 1.0 0.459402 0.654382 0.085702 1.0000\n Co Co9 1.0 0.092143 0.0029390000000000414 0.751874 1.0000\n Co Co10 1.0 0.592143 0.9970609999999996 0.7481260000000002 1.0000\n Co Co11 1.0 0.959402 0.34561799999999976 0.41429800000000017 1.0000\n Co Co12 1.0 0.048103 0.683038 0.07401900000000002 1.0000\n P P1 1.0 0.261352 0.638569 0.41238500000000006 1.0000\n P P2 1.0 0.22558000000000006 0.32448200000000005 0.771409 1.0000\n P P3 1.0 0.261732 0.038935999999999964 0.06967100000000004 1.0000\n P P4 1.0 0.761732 0.961064 0.4303290000000001 1.0000\n P P5 1.0 0.72558 0.6755179999999995 0.7285910000000003 1.0000\n P P6 1.0 0.761352 0.361431 0.08761500000000003 1.0000\n P P7 1.0 0.238648 0.6385689999999996 0.9123850000000003 1.0000\n P P8 1.0 0.27442 0.32448200000000005 0.271409 1.0000\n P P9 1.0 0.238268 0.038935999999999964 0.569671 1.0000\n P P10 1.0 0.738268 0.9610639999999998 0.9303290000000003 1.0000\n P P11 1.0 0.77442 0.6755179999999998 0.22859100000000007 1.0000\n P P12 1.0 0.738648 0.361431 0.587615 1.0000\n O O1 1.0 0.4386360000000001 0.567941 0.395814 1.0000\n O O2 1.0 0.8927260000000004 0.4223669999999999 0.626417 1.0000\n O O3 1.0 0.766074 0.1035509999999999 0.961675 1.0000\n O O4 1.0 0.381525 0.26146299999999983 0.8397260000000002 1.0000\n O O5 1.0 0.237418 0.5799659999999999 0.5157150000000001 1.0000\n O O6 1.0 0.764714 0.7823820000000002 0.28258600000000017 1.0000\n O O7 1.0 0.271011 0.930968 0.17683700000000008 1.0000\n O O8 1.0 0.048244 0.2724639999999996 0.8250480000000003 1.0000\n O O9 1.0 0.441415 0.13970599999999997 0.034472000000000017 1.0000\n O O10 1.0 0.230805 0.5297409999999999 0.6972320000000001 1.0000\n O O11 1.0 0.110906 0.180837 0.03893 1.0000\n O O12 1.0 0.26597 0.8518179999999999 0.36006400000000016 1.0000\n O O13 1.0 0.730805 0.47025899999999987 0.802768 1.0000\n O O14 1.0 0.7659700000000002 0.14818199999999995 0.13993600000000003 1.0000\n O O15 1.0 0.610906 0.8191629999999999 0.46107 1.0000\n O O16 1.0 0.941415 0.8602939999999999 0.46552800000000016 1.0000\n O O17 1.0 0.548244 0.727536 0.674952 1.0000\n O O18 1.0 0.7710110000000003 0.06903199999999998 0.323163 1.0000\n O O19 1.0 0.737418 0.42003399999999974 0.9842850000000003 1.0000\n O O20 1.0 0.881525 0.7385370000000001 0.660274 1.0000\n O O21 1.0 0.264714 0.21761799999999995 0.21741400000000005 1.0000\n O O22 1.0 0.266074 0.8964490000000005 0.5383250000000002 1.0000\n O O23 1.0 0.392726 0.5776329999999998 0.8735830000000002 1.0000\n O O24 1.0 0.938636 0.432059 0.10418600000000001 1.0000\n O O25 1.0 0.061364 0.5679410000000001 0.895814 1.0000\n O O26 1.0 0.607274 0.422367 0.126417 1.0000\n O O27 1.0 0.733926 0.103551 0.461675 1.0000\n O O28 1.0 0.735286 0.7823819999999997 0.7825860000000003 1.0000\n O O29 1.0 0.118475 0.26146300000000006 0.339726 1.0000\n O O30 1.0 0.262582 0.579966 0.015715 1.0000\n O O31 1.0 0.22898900000000003 0.9309679999999999 0.676837 1.0000\n O O32 1.0 0.4517560000000001 0.2724639999999999 0.32504800000000006 1.0000\n O O33 1.0 0.058585 0.139706 0.534472 1.0000\n O O34 1.0 0.38909400000000016 0.18083700000000005 0.53893 1.0000\n O O35 1.0 0.23403 0.8518180000000001 0.860064 1.0000\n O O36 1.0 0.269195 0.5297410000000001 0.197232 1.0000\n O O37 1.0 0.73403 0.14818199999999968 0.6399360000000003 1.0000\n O O38 1.0 0.889094 0.819163 0.96107 1.0000\n O O39 1.0 0.769195 0.470259 0.302768 1.0000\n O O40 1.0 0.5585850000000002 0.8602940000000001 0.965528 1.0000\n O O41 1.0 0.951756 0.727536 0.174952 1.0000\n O O42 1.0 0.728989 0.06903199999999989 0.8231630000000001 1.0000\n O O43 1.0 0.235286 0.21761800000000003 0.717414 1.0000\n O O44 1.0 0.762582 0.4200340000000001 0.484285 1.0000\n O O45 1.0 0.618475 0.7385370000000001 0.16027400000000006 1.0000\n O O46 1.0 0.233926 0.8964490000000004 0.038325 1.0000\n O O47 1.0 0.10727400000000002 0.577633 0.373583 1.0000\n O O48 1.0 0.561364 0.43205899999999964 0.6041860000000003 1.0000\n Sc Sc1 1.0 0.441482788 0.38415943499999994 0.4935045600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fe4e52e-a604-455f-989d-783f3dcec5f2", "mp_id": "mp-31691", "action_prompt": "Insert a Cr atom in the line between atoms at indices 8 and 43, and the inserted atom must be 2.93 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4P8O28\n_chemical_formula_sum \"Li4 Cr4 P8 O28\"\n_cell_length_a 7.95490816\n_cell_length_b 7.954908499999999\n_cell_length_c 10.48992031\n_cell_angle_alpha 88.26967111\n_cell_angle_beta 91.73033275\n_cell_angle_gamma 65.44205188999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.278111 0.278544 0.000684 1.0000\n Li Li2 1.0 0.7218889999999993 0.721457 0.999317 1.0000\n Li Li3 1.0 0.721457 0.721888 0.500684 1.0000\n Li Li4 1.0 0.278544 0.278112 0.49931699999999996 1.0000\n Cr Cr1 1.0 0.673144 0.326393 0.093042 1.0000\n Cr Cr2 1.0 0.673607 0.3268560000000001 0.593042 1.0000\n Cr Cr3 1.0 0.3263929999999997 0.673145 0.406957 1.0000\n Cr Cr4 1.0 0.326855 0.673608 0.9069569999999999 1.0000\n P P1 1.0 0.672794 0.10987700000000006 0.857947 1.0000\n P P2 1.0 0.3272059999999999 0.8901240000000004 0.142053 1.0000\n P P3 1.0 0.681654 0.10687600000000001 0.358908 1.0000\n P P4 1.0 0.893123 0.318346 0.8589079999999999 1.0000\n P P5 1.0 0.1098759999999999 0.6727950000000003 0.642053 1.0000\n P P6 1.0 0.10687600000000001 0.681654 0.14109199999999997 1.0000\n P P7 1.0 0.3183459999999999 0.893124 0.641092 1.0000\n P P8 1.0 0.8901239999999999 0.327206 0.357947 1.0000\n O O1 1.0 0.24661599999999997 0.549263 0.541014 1.0000\n O O2 1.0 0.7127589999999999 0.9118380000000004 0.381595 1.0000\n O O3 1.0 0.9166479999999999 0.6971389999999998 0.62066 1.0000\n O O4 1.0 0.911838 0.712759 0.118405 1.0000\n O O5 1.0 0.08816199999999992 0.287241 0.8815949999999999 1.0000\n O O6 1.0 0.08335299999999994 0.30286000000000013 0.379339 1.0000\n O O7 1.0 0.28724099999999997 0.08816300000000005 0.618405 1.0000\n O O8 1.0 0.302861 0.08335200000000002 0.120661 1.0000\n O O9 1.0 0.19788399999999987 0.6023230000000004 0.7771109999999999 1.0000\n O O10 1.0 0.192231 0.610261 0.276765 1.0000\n O O11 1.0 0.2415099999999998 0.5541680000000001 0.040746 1.0000\n O O12 1.0 0.38973899999999995 0.80777 0.7767649999999999 1.0000\n O O13 1.0 0.12200299999999999 0.873065 0.618713 1.0000\n O O14 1.0 0.12693599999999994 0.8779970000000002 0.118713 1.0000\n O O15 1.0 0.5492619999999997 0.24661599999999997 0.958986 1.0000\n O O16 1.0 0.802116 0.397676 0.222889 1.0000\n O O17 1.0 0.602324 0.1978840000000001 0.722889 1.0000\n O O18 1.0 0.610261 0.19223100000000007 0.223235 1.0000\n O O19 1.0 0.6971390000000001 0.916648 0.879339 1.0000\n O O20 1.0 0.3976759999999996 0.8021150000000004 0.277111 1.0000\n O O21 1.0 0.44583199999999984 0.7584900000000003 0.540747 1.0000\n O O22 1.0 0.4507379999999996 0.7533840000000003 0.041013999999999995 1.0000\n O O23 1.0 0.8730659999999997 0.12200200000000001 0.881287 1.0000\n O O24 1.0 0.8779979999999996 0.126936 0.381287 1.0000\n O O25 1.0 0.7533849999999996 0.450738 0.458986 1.0000\n O O26 1.0 0.75849 0.4458320000000002 0.9592539999999999 1.0000\n O O27 1.0 0.807769 0.389739 0.7232339999999999 1.0000\n O O28 1.0 0.5541689999999998 0.24151000000000009 0.459254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4P8O28Cr\n_chemical_formula_sum \"Li4 Cr5 P8 O28\"\n_cell_length_a 7.95490816\n_cell_length_b 7.954908499999999\n_cell_length_c 10.48992031\n_cell_angle_alpha 88.26967111\n_cell_angle_beta 91.73033275\n_cell_angle_gamma 65.44205188999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.278111 0.278544 0.000684 1.0000\n Li Li2 1.0 0.7218889999999993 0.721457 0.999317 1.0000\n Li Li3 1.0 0.721457 0.721888 0.500684 1.0000\n Li Li4 1.0 0.278544 0.278112 0.49931699999999996 1.0000\n Cr Cr1 1.0 0.673144 0.326393 0.093042 1.0000\n Cr Cr2 1.0 0.673607 0.3268560000000001 0.593042 1.0000\n Cr Cr3 1.0 0.3263929999999997 0.673145 0.406957 1.0000\n Cr Cr4 1.0 0.326855 0.673608 0.9069569999999999 1.0000\n P P1 1.0 0.672794 0.10987700000000006 0.857947 1.0000\n P P2 1.0 0.3272059999999999 0.8901240000000004 0.142053 1.0000\n P P3 1.0 0.681654 0.10687600000000001 0.358908 1.0000\n P P4 1.0 0.893123 0.318346 0.8589079999999999 1.0000\n P P5 1.0 0.1098759999999999 0.6727950000000003 0.642053 1.0000\n P P6 1.0 0.10687600000000001 0.681654 0.14109199999999997 1.0000\n P P7 1.0 0.3183459999999999 0.893124 0.641092 1.0000\n P P8 1.0 0.8901239999999999 0.327206 0.357947 1.0000\n O O1 1.0 0.24661599999999997 0.549263 0.541014 1.0000\n O O2 1.0 0.7127589999999999 0.9118380000000004 0.381595 1.0000\n O O3 1.0 0.9166479999999999 0.6971389999999998 0.62066 1.0000\n O O4 1.0 0.911838 0.712759 0.118405 1.0000\n O O5 1.0 0.08816199999999992 0.287241 0.8815949999999999 1.0000\n O O6 1.0 0.08335299999999994 0.30286000000000013 0.379339 1.0000\n O O7 1.0 0.28724099999999997 0.08816300000000005 0.618405 1.0000\n O O8 1.0 0.302861 0.08335200000000002 0.120661 1.0000\n O O9 1.0 0.19788399999999987 0.6023230000000004 0.7771109999999999 1.0000\n O O10 1.0 0.192231 0.610261 0.276765 1.0000\n O O11 1.0 0.2415099999999998 0.5541680000000001 0.040746 1.0000\n O O12 1.0 0.38973899999999995 0.80777 0.7767649999999999 1.0000\n O O13 1.0 0.12200299999999999 0.873065 0.618713 1.0000\n O O14 1.0 0.12693599999999994 0.8779970000000002 0.118713 1.0000\n O O15 1.0 0.5492619999999997 0.24661599999999997 0.958986 1.0000\n O O16 1.0 0.802116 0.397676 0.222889 1.0000\n O O17 1.0 0.602324 0.1978840000000001 0.722889 1.0000\n O O18 1.0 0.610261 0.19223100000000007 0.223235 1.0000\n O O19 1.0 0.6971390000000001 0.916648 0.879339 1.0000\n O O20 1.0 0.3976759999999996 0.8021150000000004 0.277111 1.0000\n O O21 1.0 0.44583199999999984 0.7584900000000003 0.540747 1.0000\n O O22 1.0 0.4507379999999996 0.7533840000000003 0.041013999999999995 1.0000\n O O23 1.0 0.8730659999999997 0.12200200000000001 0.881287 1.0000\n O O24 1.0 0.8779979999999996 0.126936 0.381287 1.0000\n O O25 1.0 0.7533849999999996 0.450738 0.458986 1.0000\n O O26 1.0 0.75849 0.4458320000000002 0.9592539999999999 1.0000\n O O27 1.0 0.807769 0.389739 0.7232339999999999 1.0000\n O O28 1.0 0.5541689999999998 0.24151000000000009 0.459254 1.0000\n Cr Cr5 1.0 0.5912986249999999 0.20030887100000005 0.5840449090000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45027ecc-5e35-403a-b43b-937604ca6349", "mp_id": "mp-1233765", "action_prompt": "Insert a Cu atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.90 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgH20Br4N4O4\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgH20Br4N4O4Cu\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4 Cu1\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n Cu Cu1 1.0 0.7046668991600001 0.7672307159999999 0.6103361871600002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c311d962-1cad-49c0-94fd-972a239483bd", "mp_id": "mp-1104062", "action_prompt": "Insert a Xe atom in the line between atoms at indices 7 and 4, and the inserted atom must be 5.01 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ga4Se8\n_chemical_formula_sum \"Sr2 Ga4 Se8\"\n_cell_length_a 6.32401618\n_cell_length_b 6.32401618\n_cell_length_c 11.02815678\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.35425012999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.4999999999999999 0.7499999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.4999999999999999 0.25 1.0000\n Ga Ga1 1.0 0.76209126 0.24019031 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.23790873999999987 0.7598096899999998 0.49999999999999994 1.0000\n Ga Ga3 1.0 0.75980969 0.23790874 0.0 1.0000\n Ga Ga4 1.0 0.24019031000000002 0.76209126 0.0 1.0000\n Se Se1 1.0 0.34937281 0.18380762 0.49999999999999994 1.0000\n Se Se2 1.0 0.6506271899999998 0.81619238 0.49999999999999994 1.0000\n Se Se3 1.0 0.81619238 0.65062719 0.0 1.0000\n Se Se4 1.0 0.18380762 0.34937281 0.0 1.0000\n Se Se5 1.0 0.49999999999999983 0.0 0.83253419 1.0000\n Se Se6 1.0 0.0 0.4999999999999999 0.66746581 1.0000\n Se Se7 1.0 0.49999999999999983 0.0 0.16746581 1.0000\n Se Se8 1.0 0.0 0.4999999999999999 0.33253419 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ga4Se8Xe\n_chemical_formula_sum \"Sr2 Ga4 Se8 Xe1\"\n_cell_length_a 6.32401618\n_cell_length_b 6.32401618\n_cell_length_c 11.02815678\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.35425012999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.4999999999999999 0.7499999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.4999999999999999 0.25 1.0000\n Ga Ga1 1.0 0.76209126 0.24019031 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.23790873999999987 0.7598096899999998 0.49999999999999994 1.0000\n Ga Ga3 1.0 0.75980969 0.23790874 0.0 1.0000\n Ga Ga4 1.0 0.24019031000000002 0.76209126 0.0 1.0000\n Se Se1 1.0 0.34937281 0.18380762 0.49999999999999994 1.0000\n Se Se2 1.0 0.6506271899999998 0.81619238 0.49999999999999994 1.0000\n Se Se3 1.0 0.81619238 0.65062719 0.0 1.0000\n Se Se4 1.0 0.18380762 0.34937281 0.0 1.0000\n Se Se5 1.0 0.49999999999999983 0.0 0.83253419 1.0000\n Se Se6 1.0 0.0 0.4999999999999999 0.66746581 1.0000\n Se Se7 1.0 0.49999999999999983 0.0 0.16746581 1.0000\n Se Se8 1.0 0.0 0.4999999999999999 0.33253419 1.0000\n Xe Xe1 1.0 0.7306579624999999 0.39231047188000007 0.13349999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b173159b-c3bd-4d2b-9c5c-3bbdea0555e7", "mp_id": "mp-1223078", "action_prompt": "Insert a Np atom in the line between atoms at indices 5 and 8, and the inserted atom must be 0.65 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4PtO7\n_chemical_formula_sum \"La4 Pt1 O7\"\n_cell_length_a 4.04811\n_cell_length_b 7.0303997\n_cell_length_c 7.260364889999999\n_cell_angle_alpha 83.63762465\n_cell_angle_beta 73.88793015\n_cell_angle_gamma 73.36609447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4137280000000003 0.7821889999999999 0.3907749999999999 1.0000\n La La2 1.0 0.587407 0.22254199999999993 0.605203 1.0000\n La La3 1.0 0.7447750000000001 0.6590649999999997 0.842166 1.0000\n La La4 1.0 0.24673300000000015 0.3378609999999999 0.1608769999999999 1.0000\n Pt Pt1 1.0 0.98569 0.996097 0.001547 1.0000\n O O1 1.0 0.7913230000000002 0.8535719999999998 0.559968 1.0000\n O O2 1.0 0.1998600000000001 0.150916 0.4454519999999999 1.0000\n O O3 1.0 0.3634270000000001 0.56517 0.6946859999999998 1.0000\n O O4 1.0 0.6257450000000001 0.43110499999999985 0.30766099999999996 1.0000\n O O5 1.0 0.47340700000000024 0.9737559999999996 0.047333 1.0000\n O O6 1.0 0.0752050000000001 0.7063189999999998 0.10958699999999996 1.0000\n O O7 1.0 0.8823990000000002 0.28470800000000007 0.8920459999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4PtO7Np\n_chemical_formula_sum \"La4 Pt1 O7 Np1\"\n_cell_length_a 4.04811\n_cell_length_b 7.0303997\n_cell_length_c 7.260364889999999\n_cell_angle_alpha 83.63762465\n_cell_angle_beta 73.88793015\n_cell_angle_gamma 73.36609447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4137280000000003 0.7821889999999999 0.3907749999999999 1.0000\n La La2 1.0 0.587407 0.22254199999999993 0.605203 1.0000\n La La3 1.0 0.7447750000000001 0.6590649999999997 0.842166 1.0000\n La La4 1.0 0.24673300000000015 0.3378609999999999 0.1608769999999999 1.0000\n Pt Pt1 1.0 0.98569 0.996097 0.001547 1.0000\n O O1 1.0 0.7913230000000002 0.8535719999999998 0.559968 1.0000\n O O2 1.0 0.1998600000000001 0.150916 0.4454519999999999 1.0000\n O O3 1.0 0.3634270000000001 0.56517 0.6946859999999998 1.0000\n O O4 1.0 0.6257450000000001 0.43110499999999985 0.30766099999999996 1.0000\n O O5 1.0 0.47340700000000024 0.9737559999999996 0.047333 1.0000\n O O6 1.0 0.0752050000000001 0.7063189999999998 0.10958699999999996 1.0000\n O O7 1.0 0.8823990000000002 0.28470800000000007 0.8920459999999997 1.0000\n Np Np1 1.0 0.7641682080000001 0.7842874119999997 0.518589652 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1472a7c4-507e-4fd3-afc4-8d167a6f9723", "mp_id": "mp-1079383", "action_prompt": "Insert a Eu atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.74 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4In2Cu4\n_chemical_formula_sum \"Ce4 In2 Cu4\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4In2Cu4Eu\n_chemical_formula_sum \"Ce4 In2 Cu4 Eu1\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n Eu Eu1 1.0 0.630236918 0.6554839720000001 0.35849999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c0bb4f7-2929-4b18-832a-f54cee923cbe", "mp_id": "mp-753944", "action_prompt": "Insert a Cr atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.83 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn6O10F6\n_chemical_formula_sum \"Li8 Mn6 O10 F6\"\n_cell_length_a 2.933047\n_cell_length_b 15.76265863\n_cell_length_c 6.733708979999999\n_cell_angle_alpha 90.22832932\n_cell_angle_beta 77.42159341\n_cell_angle_gamma 90.00017755\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.11849599999999996 0.37814899999999985 0.7628910000000001 1.0000\n Li Li2 1.0 0.6185089999999996 0.8781589999999997 0.7628660000000003 1.0000\n Li Li3 1.0 0.768731 0.260235 0.46243500000000004 1.0000\n Li Li4 1.0 0.268708 0.7602219999999996 0.462482 1.0000\n Li Li5 1.0 0.36724399999999996 0.11931799999999998 0.265552 1.0000\n Li Li6 1.0 0.8672399999999998 0.619293 0.26556100000000005 1.0000\n Li Li7 1.0 0.0037799999999999145 0.0014140000000000001 0.9924750000000001 1.0000\n Li Li8 1.0 0.503774 0.501397 0.9924860000000001 1.0000\n Mn Mn1 1.0 0.5532399999999997 0.693354 0.8934890000000003 1.0000\n Mn Mn2 1.0 0.31607999999999997 0.9287529999999998 0.367909 1.0000\n Mn Mn3 1.0 0.682621 0.06152 0.6347160000000001 1.0000\n Mn Mn4 1.0 0.05323999999999983 0.1933759999999999 0.8934860000000003 1.0000\n Mn Mn5 1.0 0.8161019999999999 0.428723 0.3678690000000001 1.0000\n Mn Mn6 1.0 0.18263599999999974 0.561516 0.6346850000000004 1.0000\n O O1 1.0 0.2812039999999999 0.35247399999999984 0.4376970000000001 1.0000\n O O2 1.0 0.781185 0.8525 0.437735 1.0000\n O O3 1.0 0.827774 0.01752699999999999 0.344466 1.0000\n O O4 1.0 0.3277979999999999 0.5174979999999999 0.34442400000000006 1.0000\n O O5 1.0 0.5438289999999999 0.09635399999999995 0.912298 1.0000\n O O6 1.0 0.04383299999999987 0.5963449999999997 0.9122920000000002 1.0000\n O O7 1.0 0.6571389999999999 0.482754 0.685714 1.0000\n O O8 1.0 0.157127 0.9827729999999997 0.685731 1.0000\n O O9 1.0 0.2138779999999999 0.13935399999999992 0.572199 1.0000\n O O10 1.0 0.713881 0.639342 0.572198 1.0000\n F F1 1.0 0.893156 0.1980919999999999 0.2135960000000001 1.0000\n F F2 1.0 0.39313899999999985 0.698039 0.21362500000000004 1.0000\n F F3 1.0 0.979875 0.42160099999999984 0.04040800000000002 1.0000\n F F4 1.0 0.479895 0.9216729999999996 0.040387 1.0000\n F F5 1.0 0.605424 0.28663199999999983 0.789202 1.0000\n F F6 1.0 0.10546499999999998 0.7866089999999997 0.789129 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6O10F6Cr\n_chemical_formula_sum \"Li8 Mn6 O10 F6 Cr1\"\n_cell_length_a 2.933047\n_cell_length_b 15.76265863\n_cell_length_c 6.733708979999999\n_cell_angle_alpha 90.22832932\n_cell_angle_beta 77.42159341\n_cell_angle_gamma 90.00017755\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.11849599999999996 0.37814899999999985 0.7628910000000001 1.0000\n Li Li2 1.0 0.6185089999999996 0.8781589999999997 0.7628660000000003 1.0000\n Li Li3 1.0 0.768731 0.260235 0.46243500000000004 1.0000\n Li Li4 1.0 0.268708 0.7602219999999996 0.462482 1.0000\n Li Li5 1.0 0.36724399999999996 0.11931799999999998 0.265552 1.0000\n Li Li6 1.0 0.8672399999999998 0.619293 0.26556100000000005 1.0000\n Li Li7 1.0 0.0037799999999999145 0.0014140000000000001 0.9924750000000001 1.0000\n Li Li8 1.0 0.503774 0.501397 0.9924860000000001 1.0000\n Mn Mn1 1.0 0.5532399999999997 0.693354 0.8934890000000003 1.0000\n Mn Mn2 1.0 0.31607999999999997 0.9287529999999998 0.367909 1.0000\n Mn Mn3 1.0 0.682621 0.06152 0.6347160000000001 1.0000\n Mn Mn4 1.0 0.05323999999999983 0.1933759999999999 0.8934860000000003 1.0000\n Mn Mn5 1.0 0.8161019999999999 0.428723 0.3678690000000001 1.0000\n Mn Mn6 1.0 0.18263599999999974 0.561516 0.6346850000000004 1.0000\n O O1 1.0 0.2812039999999999 0.35247399999999984 0.4376970000000001 1.0000\n O O2 1.0 0.781185 0.8525 0.437735 1.0000\n O O3 1.0 0.827774 0.01752699999999999 0.344466 1.0000\n O O4 1.0 0.3277979999999999 0.5174979999999999 0.34442400000000006 1.0000\n O O5 1.0 0.5438289999999999 0.09635399999999995 0.912298 1.0000\n O O6 1.0 0.04383299999999987 0.5963449999999997 0.9122920000000002 1.0000\n O O7 1.0 0.6571389999999999 0.482754 0.685714 1.0000\n O O8 1.0 0.157127 0.9827729999999997 0.685731 1.0000\n O O9 1.0 0.2138779999999999 0.13935399999999992 0.572199 1.0000\n O O10 1.0 0.713881 0.639342 0.572198 1.0000\n F F1 1.0 0.893156 0.1980919999999999 0.2135960000000001 1.0000\n F F2 1.0 0.39313899999999985 0.698039 0.21362500000000004 1.0000\n F F3 1.0 0.979875 0.42160099999999984 0.04040800000000002 1.0000\n F F4 1.0 0.479895 0.9216729999999996 0.040387 1.0000\n F F5 1.0 0.605424 0.28663199999999983 0.789202 1.0000\n F F6 1.0 0.10546499999999998 0.7866089999999997 0.789129 1.0000\n Cr Cr1 1.0 0.4709454799999998 0.7750374529999998 0.7111127400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c43f3bec-8a7e-420f-9a81-410c71bc71af", "mp_id": "mp-557540", "action_prompt": "Insert a Hs atom in the line between atoms at indices 13 and 8, and the inserted atom must be 3.45 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Ag4Sb4S16\n_chemical_formula_sum \"Rb8 Ag4 Sb4 S16\"\n_cell_length_a 10.992473\n_cell_length_b 8.381543\n_cell_length_c 13.37265562\n_cell_angle_alpha 52.668803270000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9919989999999999 0.11250500000000001 0.262592 1.0000\n Rb Rb2 1.0 0.7288279999999999 0.6298729999999997 0.010595000000000002 1.0000\n Rb Rb3 1.0 0.771172 0.6298729999999995 0.510595 1.0000\n Rb Rb4 1.0 0.508001 0.11250499999999984 0.7625920000000002 1.0000\n Rb Rb5 1.0 0.228828 0.37012699999999993 0.48940500000000003 1.0000\n Rb Rb6 1.0 0.271172 0.370127 0.989405 1.0000\n Rb Rb7 1.0 0.008001 0.887495 0.737408 1.0000\n Rb Rb8 1.0 0.4919989999999999 0.8874950000000001 0.237408 1.0000\n Ag Ag1 1.0 0.03237 0.34949699999999984 0.7798230000000002 1.0000\n Ag Ag2 1.0 0.96763 0.6505029999999999 0.220177 1.0000\n Ag Ag3 1.0 0.46763 0.349497 0.279823 1.0000\n Ag Ag4 1.0 0.53237 0.6505029999999999 0.720177 1.0000\n Sb Sb1 1.0 0.723978 0.18421799999999994 0.459821 1.0000\n Sb Sb2 1.0 0.276022 0.8157820000000001 0.540179 1.0000\n Sb Sb3 1.0 0.776022 0.184218 0.959821 1.0000\n Sb Sb4 1.0 0.223978 0.815782 0.040179 1.0000\n S S1 1.0 0.724794 0.859977 0.656564 1.0000\n S S2 1.0 0.922136 0.320662 0.43769100000000005 1.0000\n S S3 1.0 0.577864 0.32066199999999984 0.9376910000000002 1.0000\n S S4 1.0 0.43154099999999995 0.6106649999999998 0.550963 1.0000\n S S5 1.0 0.275206 0.140023 0.343436 1.0000\n S S6 1.0 0.568459 0.389335 0.449037 1.0000\n S S7 1.0 0.683323 0.167653 0.292404 1.0000\n S S8 1.0 0.422136 0.679338 0.062309 1.0000\n S S9 1.0 0.068459 0.6106649999999999 0.05096300000000001 1.0000\n S S10 1.0 0.775206 0.8599769999999999 0.15656400000000004 1.0000\n S S11 1.0 0.224794 0.14002300000000006 0.843436 1.0000\n S S12 1.0 0.18332299999999996 0.8323469999999998 0.207596 1.0000\n S S13 1.0 0.077864 0.6793380000000001 0.562309 1.0000\n S S14 1.0 0.8166769999999999 0.1676529999999999 0.7924040000000001 1.0000\n S S15 1.0 0.316677 0.832347 0.707596 1.0000\n S S16 1.0 0.931541 0.389335 0.9490370000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Ag4Sb4S16Hs\n_chemical_formula_sum \"Rb8 Ag4 Sb4 S16 Hs1\"\n_cell_length_a 10.992473\n_cell_length_b 8.381543\n_cell_length_c 13.37265562\n_cell_angle_alpha 52.668803270000005\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9919989999999999 0.11250500000000001 0.262592 1.0000\n Rb Rb2 1.0 0.7288279999999999 0.6298729999999997 0.010595000000000002 1.0000\n Rb Rb3 1.0 0.771172 0.6298729999999995 0.510595 1.0000\n Rb Rb4 1.0 0.508001 0.11250499999999984 0.7625920000000002 1.0000\n Rb Rb5 1.0 0.228828 0.37012699999999993 0.48940500000000003 1.0000\n Rb Rb6 1.0 0.271172 0.370127 0.989405 1.0000\n Rb Rb7 1.0 0.008001 0.887495 0.737408 1.0000\n Rb Rb8 1.0 0.4919989999999999 0.8874950000000001 0.237408 1.0000\n Ag Ag1 1.0 0.03237 0.34949699999999984 0.7798230000000002 1.0000\n Ag Ag2 1.0 0.96763 0.6505029999999999 0.220177 1.0000\n Ag Ag3 1.0 0.46763 0.349497 0.279823 1.0000\n Ag Ag4 1.0 0.53237 0.6505029999999999 0.720177 1.0000\n Sb Sb1 1.0 0.723978 0.18421799999999994 0.459821 1.0000\n Sb Sb2 1.0 0.276022 0.8157820000000001 0.540179 1.0000\n Sb Sb3 1.0 0.776022 0.184218 0.959821 1.0000\n Sb Sb4 1.0 0.223978 0.815782 0.040179 1.0000\n S S1 1.0 0.724794 0.859977 0.656564 1.0000\n S S2 1.0 0.922136 0.320662 0.43769100000000005 1.0000\n S S3 1.0 0.577864 0.32066199999999984 0.9376910000000002 1.0000\n S S4 1.0 0.43154099999999995 0.6106649999999998 0.550963 1.0000\n S S5 1.0 0.275206 0.140023 0.343436 1.0000\n S S6 1.0 0.568459 0.389335 0.449037 1.0000\n S S7 1.0 0.683323 0.167653 0.292404 1.0000\n S S8 1.0 0.422136 0.679338 0.062309 1.0000\n S S9 1.0 0.068459 0.6106649999999999 0.05096300000000001 1.0000\n S S10 1.0 0.775206 0.8599769999999999 0.15656400000000004 1.0000\n S S11 1.0 0.224794 0.14002300000000006 0.843436 1.0000\n S S12 1.0 0.18332299999999996 0.8323469999999998 0.207596 1.0000\n S S13 1.0 0.077864 0.6793380000000001 0.562309 1.0000\n S S14 1.0 0.8166769999999999 0.1676529999999999 0.7924040000000001 1.0000\n S S15 1.0 0.316677 0.832347 0.707596 1.0000\n S S16 1.0 0.931541 0.389335 0.9490370000000001 1.0000\n Hs Hs1 1.0 0.07500910000000002 0.4310968749999999 0.7378853000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df855e35-a2ab-41af-8776-ffd13e90ef88", "mp_id": "mp-1239127", "action_prompt": "Insert a Tb atom in the line between atoms at indices 12 and 6, and the inserted atom must be 3.27 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf4Cr4Cu4S16\n_chemical_formula_sum \"Hf4 Cr4 Cu4 S16\"\n_cell_length_a 6.993105\n_cell_length_b 7.607061\n_cell_length_c 10.262212\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.25 0.088363 0.009461 1.0000\n Hf Hf2 1.0 0.75 0.9116369999999997 0.990539 1.0000\n Hf Hf3 1.0 0.75 0.4116369999999998 0.509461 1.0000\n Hf Hf4 1.0 0.25 0.588363 0.490539 1.0000\n Cr Cr1 1.0 0.75 0.9894159999999996 0.290837 1.0000\n Cr Cr2 1.0 0.25 0.010583999999999994 0.709163 1.0000\n Cr Cr3 1.0 0.25 0.5105839999999998 0.7908369999999999 1.0000\n Cr Cr4 1.0 0.75 0.489416 0.209163 1.0000\n Cu Cu1 1.0 0.25 0.18212399999999992 0.396128 1.0000\n Cu Cu2 1.0 0.75 0.8178759999999997 0.603872 1.0000\n Cu Cu3 1.0 0.75 0.3178759999999998 0.896128 1.0000\n Cu Cu4 1.0 0.25 0.682124 0.10387199999999999 1.0000\n S S1 1.0 0.525454 0.09940699999999995 0.8428899999999999 1.0000\n S S2 1.0 0.474546 0.9005929999999996 0.15711 1.0000\n S S3 1.0 0.474546 0.4005929999999998 0.34289 1.0000\n S S4 1.0 0.525454 0.599407 0.65711 1.0000\n S S5 1.0 0.9745460000000001 0.599407 0.65711 1.0000\n S S6 1.0 0.025454 0.4005929999999998 0.34289 1.0000\n S S7 1.0 0.025454 0.9005929999999996 0.15711 1.0000\n S S8 1.0 0.9745460000000001 0.09940699999999995 0.8428899999999999 1.0000\n S S9 1.0 0.25 0.909514 0.48598900000000006 1.0000\n S S10 1.0 0.75 0.090486 0.514011 1.0000\n S S11 1.0 0.75 0.5904859999999998 0.985989 1.0000\n S S12 1.0 0.25 0.4095139999999998 0.014011000000000001 1.0000\n S S13 1.0 0.75 0.20929999999999993 0.133227 1.0000\n S S14 1.0 0.25 0.7907 0.866773 1.0000\n S S15 1.0 0.25 0.2907 0.633227 1.0000\n S S16 1.0 0.75 0.7092999999999997 0.366773 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf4Cr4Cu4S16Tb\n_chemical_formula_sum \"Hf4 Cr4 Cu4 S16 Tb1\"\n_cell_length_a 6.993105\n_cell_length_b 7.607061\n_cell_length_c 10.262212\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.25 0.088363 0.009461 1.0000\n Hf Hf2 1.0 0.75 0.9116369999999997 0.990539 1.0000\n Hf Hf3 1.0 0.75 0.4116369999999998 0.509461 1.0000\n Hf Hf4 1.0 0.25 0.588363 0.490539 1.0000\n Cr Cr1 1.0 0.75 0.9894159999999996 0.290837 1.0000\n Cr Cr2 1.0 0.25 0.010583999999999994 0.709163 1.0000\n Cr Cr3 1.0 0.25 0.5105839999999998 0.7908369999999999 1.0000\n Cr Cr4 1.0 0.75 0.489416 0.209163 1.0000\n Cu Cu1 1.0 0.25 0.18212399999999992 0.396128 1.0000\n Cu Cu2 1.0 0.75 0.8178759999999997 0.603872 1.0000\n Cu Cu3 1.0 0.75 0.3178759999999998 0.896128 1.0000\n Cu Cu4 1.0 0.25 0.682124 0.10387199999999999 1.0000\n S S1 1.0 0.525454 0.09940699999999995 0.8428899999999999 1.0000\n S S2 1.0 0.474546 0.9005929999999996 0.15711 1.0000\n S S3 1.0 0.474546 0.4005929999999998 0.34289 1.0000\n S S4 1.0 0.525454 0.599407 0.65711 1.0000\n S S5 1.0 0.9745460000000001 0.599407 0.65711 1.0000\n S S6 1.0 0.025454 0.4005929999999998 0.34289 1.0000\n S S7 1.0 0.025454 0.9005929999999996 0.15711 1.0000\n S S8 1.0 0.9745460000000001 0.09940699999999995 0.8428899999999999 1.0000\n S S9 1.0 0.25 0.909514 0.48598900000000006 1.0000\n S S10 1.0 0.75 0.090486 0.514011 1.0000\n S S11 1.0 0.75 0.5904859999999998 0.985989 1.0000\n S S12 1.0 0.25 0.4095139999999998 0.014011000000000001 1.0000\n S S13 1.0 0.75 0.20929999999999993 0.133227 1.0000\n S S14 1.0 0.25 0.7907 0.866773 1.0000\n S S15 1.0 0.25 0.2907 0.633227 1.0000\n S S16 1.0 0.75 0.7092999999999997 0.366773 1.0000\n Tb Tb1 1.0 0.282779026 0.4616539369999998 0.7970313069999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0b9b278-5533-4e4c-83fb-9c17b9ad0a64", "mp_id": "mp-2215902", "action_prompt": "Insert a Zn atom in the line between atoms at indices 14 and 5, and the inserted atom must be 0.53 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu2Rh4O8\n_chemical_formula_sum \"Mg1 Cu2 Rh4 O8\"\n_cell_length_a 6.37190541\n_cell_length_b 6.371854860000001\n_cell_length_c 6.02917077\n_cell_angle_alpha 90.05795307\n_cell_angle_beta 118.18941429\n_cell_angle_gamma 123.50880287\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.24998299999999998 0.874997 0.124996 1.0000\n Cu Cu1 1.0 0.9434929999999999 0.028038 0.971505 1.0000\n Cu Cu2 1.0 0.556516 0.721966 0.278494 1.0000\n Rh Rh1 1.0 0.749911 0.374919 0.12482100000000002 1.0000\n Rh Rh2 1.0 0.7498999999999998 0.37491499999999994 0.625081 1.0000\n Rh Rh3 1.0 0.250035 0.374992 0.62502 1.0000\n Rh Rh4 1.0 0.25016200000000005 0.8751710000000001 0.625083 1.0000\n O O1 1.0 0.230568 0.620738 0.378788 1.0000\n O O2 1.0 0.75805 0.148218 0.378791 1.0000\n O O3 1.0 0.711319 0.144097 0.855415 1.0000\n O O4 1.0 0.7886199999999999 0.605935 0.394557 1.0000\n O O5 1.0 0.230553 0.621191 0.851739 1.0000\n O O6 1.0 0.26944599999999996 0.12924499999999997 0.871224 1.0000\n O O7 1.0 0.26946699999999996 0.128798 0.398262 1.0000\n O O8 1.0 0.741976 0.601778 0.8712250000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu2Rh4O8Zn\n_chemical_formula_sum \"Mg1 Cu2 Rh4 O8 Zn1\"\n_cell_length_a 6.37190541\n_cell_length_b 6.371854860000001\n_cell_length_c 6.02917077\n_cell_angle_alpha 90.05795307\n_cell_angle_beta 118.18941429\n_cell_angle_gamma 123.50880287\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.24998299999999998 0.874997 0.124996 1.0000\n Cu Cu1 1.0 0.9434929999999999 0.028038 0.971505 1.0000\n Cu Cu2 1.0 0.556516 0.721966 0.278494 1.0000\n Rh Rh1 1.0 0.749911 0.374919 0.12482100000000002 1.0000\n Rh Rh2 1.0 0.7498999999999998 0.37491499999999994 0.625081 1.0000\n Rh Rh3 1.0 0.250035 0.374992 0.62502 1.0000\n Rh Rh4 1.0 0.25016200000000005 0.8751710000000001 0.625083 1.0000\n O O1 1.0 0.230568 0.620738 0.378788 1.0000\n O O2 1.0 0.75805 0.148218 0.378791 1.0000\n O O3 1.0 0.711319 0.144097 0.855415 1.0000\n O O4 1.0 0.7886199999999999 0.605935 0.394557 1.0000\n O O5 1.0 0.230553 0.621191 0.851739 1.0000\n O O6 1.0 0.26944599999999996 0.12924499999999997 0.871224 1.0000\n O O7 1.0 0.26946699999999996 0.128798 0.398262 1.0000\n O O8 1.0 0.741976 0.601778 0.8712250000000001 1.0000\n Zn Zn1 1.0 0.6229262779999998 0.5468957879999999 0.81164339 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e568cd1-a826-47a0-a740-d94ae9f8ee67", "mp_id": "mp-21286", "action_prompt": "Insert a Dy atom in the line between atoms at indices 0 and 7, and the inserted atom must be 1.33 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Co4Ge4\n_chemical_formula_sum \"Mn4 Co4 Ge4\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Co4Ge4Dy\n_chemical_formula_sum \"Mn4 Co4 Ge4 Dy1\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n Dy Dy1 1.0 0.51 0.5690945524000001 0.8124611019999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed00beb6-4321-4d5f-a8c4-3e61a1edb6b3", "mp_id": "mp-770748", "action_prompt": "Insert a C atom in the line between atoms at indices 11 and 24, and the inserted atom must be 4.53 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd12Ta4O28\n_chemical_formula_sum \"Gd12 Ta4 O28\"\n_cell_length_a 7.571951\n_cell_length_b 7.613442\n_cell_length_c 10.757026\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.011490000000000005 0.791403 0.25 1.0000\n Gd Gd2 1.0 0.25221 0.9659190000000002 0.520182 1.0000\n Gd Gd3 1.0 0.25221 0.9659190000000002 0.979818 1.0000\n Gd Gd4 1.0 0.2477900000000001 0.465919 0.020182 1.0000\n Gd Gd5 1.0 0.2477900000000001 0.465919 0.479818 1.0000\n Gd Gd6 1.0 0.48851000000000017 0.2914030000000002 0.7500000000000001 1.0000\n Gd Gd7 1.0 0.5114900000000002 0.708597 0.25 1.0000\n Gd Gd8 1.0 0.75221 0.534081 0.520182 1.0000\n Gd Gd9 1.0 0.75221 0.534081 0.979818 1.0000\n Gd Gd10 1.0 0.7477900000000003 0.034081 0.020182 1.0000\n Gd Gd11 1.0 0.7477900000000003 0.034081 0.479818 1.0000\n Gd Gd12 1.0 0.9885100000000003 0.20859700000000003 0.7500000000000001 1.0000\n Ta Ta1 1.0 0.9987870000000003 0.7487330000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.501213 0.248733 0.25 1.0000\n Ta Ta3 1.0 0.49878700000000015 0.751267 0.7500000000000001 1.0000\n Ta Ta4 1.0 0.0012130000000000008 0.251267 0.25 1.0000\n O O1 1.0 0.034197 0.048737 0.125657 1.0000\n O O2 1.0 0.034197 0.048737 0.37434300000000004 1.0000\n O O3 1.0 0.037903 0.583242 0.614464 1.0000\n O O4 1.0 0.037903 0.583242 0.8855359999999999 1.0000\n O O5 1.0 0.2481510000000001 0.3262370000000001 0.25 1.0000\n O O6 1.0 0.254793 0.731602 0.116744 1.0000\n O O7 1.0 0.254793 0.731602 0.38325600000000004 1.0000\n O O8 1.0 0.2452070000000001 0.23160200000000009 0.616744 1.0000\n O O9 1.0 0.2452070000000001 0.23160200000000009 0.8832560000000002 1.0000\n O O10 1.0 0.25184900000000016 0.826237 0.7500000000000001 1.0000\n O O11 1.0 0.462097 0.08324200000000004 0.114464 1.0000\n O O12 1.0 0.462097 0.08324200000000004 0.385536 1.0000\n O O13 1.0 0.46580300000000013 0.548737 0.625657 1.0000\n O O14 1.0 0.46580300000000013 0.548737 0.874343 1.0000\n O O15 1.0 0.534197 0.451263 0.125657 1.0000\n O O16 1.0 0.534197 0.451263 0.37434300000000004 1.0000\n O O17 1.0 0.5379030000000004 0.916758 0.614464 1.0000\n O O18 1.0 0.5379030000000004 0.916758 0.8855359999999999 1.0000\n O O19 1.0 0.7481510000000003 0.17376300000000008 0.25 1.0000\n O O20 1.0 0.754793 0.7683980000000001 0.116744 1.0000\n O O21 1.0 0.754793 0.7683980000000001 0.38325600000000004 1.0000\n O O22 1.0 0.7452070000000001 0.268398 0.616744 1.0000\n O O23 1.0 0.7452070000000001 0.268398 0.8832560000000002 1.0000\n O O24 1.0 0.751849 0.673763 0.7500000000000001 1.0000\n O O25 1.0 0.9620970000000003 0.41675800000000013 0.114464 1.0000\n O O26 1.0 0.9620970000000003 0.41675800000000013 0.385536 1.0000\n O O27 1.0 0.9658030000000003 0.9512630000000001 0.625657 1.0000\n O O28 1.0 0.9658030000000003 0.9512630000000001 0.874343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd12Ta4O28C\n_chemical_formula_sum \"Gd12 Ta4 O28 C1\"\n_cell_length_a 7.571951\n_cell_length_b 7.613442\n_cell_length_c 10.757026\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.011490000000000005 0.791403 0.25 1.0000\n Gd Gd2 1.0 0.25221 0.9659190000000002 0.520182 1.0000\n Gd Gd3 1.0 0.25221 0.9659190000000002 0.979818 1.0000\n Gd Gd4 1.0 0.2477900000000001 0.465919 0.020182 1.0000\n Gd Gd5 1.0 0.2477900000000001 0.465919 0.479818 1.0000\n Gd Gd6 1.0 0.48851000000000017 0.2914030000000002 0.7500000000000001 1.0000\n Gd Gd7 1.0 0.5114900000000002 0.708597 0.25 1.0000\n Gd Gd8 1.0 0.75221 0.534081 0.520182 1.0000\n Gd Gd9 1.0 0.75221 0.534081 0.979818 1.0000\n Gd Gd10 1.0 0.7477900000000003 0.034081 0.020182 1.0000\n Gd Gd11 1.0 0.7477900000000003 0.034081 0.479818 1.0000\n Gd Gd12 1.0 0.9885100000000003 0.20859700000000003 0.7500000000000001 1.0000\n Ta Ta1 1.0 0.9987870000000003 0.7487330000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.501213 0.248733 0.25 1.0000\n Ta Ta3 1.0 0.49878700000000015 0.751267 0.7500000000000001 1.0000\n Ta Ta4 1.0 0.0012130000000000008 0.251267 0.25 1.0000\n O O1 1.0 0.034197 0.048737 0.125657 1.0000\n O O2 1.0 0.034197 0.048737 0.37434300000000004 1.0000\n O O3 1.0 0.037903 0.583242 0.614464 1.0000\n O O4 1.0 0.037903 0.583242 0.8855359999999999 1.0000\n O O5 1.0 0.2481510000000001 0.3262370000000001 0.25 1.0000\n O O6 1.0 0.254793 0.731602 0.116744 1.0000\n O O7 1.0 0.254793 0.731602 0.38325600000000004 1.0000\n O O8 1.0 0.2452070000000001 0.23160200000000009 0.616744 1.0000\n O O9 1.0 0.2452070000000001 0.23160200000000009 0.8832560000000002 1.0000\n O O10 1.0 0.25184900000000016 0.826237 0.7500000000000001 1.0000\n O O11 1.0 0.462097 0.08324200000000004 0.114464 1.0000\n O O12 1.0 0.462097 0.08324200000000004 0.385536 1.0000\n O O13 1.0 0.46580300000000013 0.548737 0.625657 1.0000\n O O14 1.0 0.46580300000000013 0.548737 0.874343 1.0000\n O O15 1.0 0.534197 0.451263 0.125657 1.0000\n O O16 1.0 0.534197 0.451263 0.37434300000000004 1.0000\n O O17 1.0 0.5379030000000004 0.916758 0.614464 1.0000\n O O18 1.0 0.5379030000000004 0.916758 0.8855359999999999 1.0000\n O O19 1.0 0.7481510000000003 0.17376300000000008 0.25 1.0000\n O O20 1.0 0.754793 0.7683980000000001 0.116744 1.0000\n O O21 1.0 0.754793 0.7683980000000001 0.38325600000000004 1.0000\n O O22 1.0 0.7452070000000001 0.268398 0.616744 1.0000\n O O23 1.0 0.7452070000000001 0.268398 0.8832560000000002 1.0000\n O O24 1.0 0.751849 0.673763 0.7500000000000001 1.0000\n O O25 1.0 0.9620970000000003 0.41675800000000013 0.114464 1.0000\n O O26 1.0 0.9620970000000003 0.41675800000000013 0.385536 1.0000\n O O27 1.0 0.9658030000000003 0.9512630000000001 0.625657 1.0000\n O O28 1.0 0.9658030000000003 0.9512630000000001 0.874343 1.0000\n C C1 1.0 0.4087336600000002 0.22654090000000007 0.8539396800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4acc7eea-5c8b-4416-9823-6dcf63a0b148", "mp_id": "mp-1212973", "action_prompt": "Insert a K atom in the line between atoms at indices 1 and 9, and the inserted atom must be 2.60 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu3Ti2O7\n_chemical_formula_sum \"Eu3 Ti2 O7\"\n_cell_length_a 10.51063287\n_cell_length_b 10.510632869999998\n_cell_length_c 10.51063287\n_cell_angle_alpha 158.47110958\n_cell_angle_beta 158.47110958\n_cell_angle_gamma 30.631133560000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.31570400000000004 0.315704 0.0 1.0000\n Eu Eu2 1.0 0.6842959999999999 0.684296 0.0 1.0000\n Eu Eu3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ti Ti1 1.0 0.097862 0.097862 0.0 1.0000\n Ti Ti2 1.0 0.9021380000000002 0.9021379999999998 0.0 1.0000\n O O1 1.0 0.5964849999999999 0.09648499999999999 0.4999999999999999 1.0000\n O O2 1.0 0.403515 0.903515 0.4999999999999999 1.0000\n O O3 1.0 0.09648499999999997 0.596485 0.4999999999999999 1.0000\n O O4 1.0 0.9035150000000004 0.403515 0.4999999999999999 1.0000\n O O5 1.0 0.197219 0.197219 0.0 1.0000\n O O6 1.0 0.802781 0.802781 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu3Ti2O7K\n_chemical_formula_sum \"Eu3 Ti2 O7 K1\"\n_cell_length_a 10.51063287\n_cell_length_b 10.510632869999998\n_cell_length_c 10.51063287\n_cell_angle_alpha 158.47110958\n_cell_angle_beta 158.47110958\n_cell_angle_gamma 30.631133560000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.31570400000000004 0.315704 0.0 1.0000\n Eu Eu2 1.0 0.6842959999999999 0.684296 0.0 1.0000\n Eu Eu3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ti Ti1 1.0 0.097862 0.097862 0.0 1.0000\n Ti Ti2 1.0 0.9021380000000002 0.9021379999999998 0.0 1.0000\n O O1 1.0 0.5964849999999999 0.09648499999999999 0.4999999999999999 1.0000\n O O2 1.0 0.403515 0.903515 0.4999999999999999 1.0000\n O O3 1.0 0.09648499999999997 0.596485 0.4999999999999999 1.0000\n O O4 1.0 0.9035150000000004 0.403515 0.4999999999999999 1.0000\n O O5 1.0 0.197219 0.197219 0.0 1.0000\n O O6 1.0 0.802781 0.802781 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n K K1 1.0 0.556194749 0.556194749 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7cb2f75d-2ced-4ae4-9912-6c56e2697259", "mp_id": "mp-1181553", "action_prompt": "Insert a Pu atom in the line between atoms at indices 8 and 0, and the inserted atom must be 2.10 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy10Tl6\n_chemical_formula_sum \"Dy10 Tl6\"\n_cell_length_a 8.95511876\n_cell_length_b 8.95525361\n_cell_length_c 6.647105889999999\n_cell_angle_alpha 90.00000222\n_cell_angle_beta 89.99999846\n_cell_angle_gamma 120.00027852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.6666472700000001 0.33332727 0.49999936 1.0000\n Dy Dy2 1.0 0.33335424 0.66667377 0.50000148 1.0000\n Dy Dy3 1.0 0.33335284 0.66667241 0.99999942 1.0000\n Dy Dy4 1.0 0.6666458 0.3333258 1.54e-06 1.0000\n Dy Dy5 1.0 0.763561 0.76356367 0.24999955 1.0000\n Dy Dy6 1.0 0.23644786 0.99999591 0.25000063 1.0000\n Dy Dy7 1.0 0.99999165 0.23642877 0.2500002 1.0000\n Dy Dy8 1.0 0.23643876999999996 0.2364362899999999 0.74999943 1.0000\n Dy Dy9 1.0 0.76355191 3.88e-06 0.74999999 1.0000\n Dy Dy10 1.0 8.480000000003927e-06 0.76357134 0.75000011 1.0000\n Tl Tl1 1.0 0.40275312999999996 0.40273775999999983 0.25000044 1.0000\n Tl Tl2 1.0 0.59723116 0.99999852 0.25000025 1.0000\n Tl Tl3 1.0 1.2369999999998652e-05 0.59725342 0.25000026 1.0000\n Tl Tl4 1.0 0.59724666 0.59726241 0.75000023 1.0000\n Tl Tl5 1.0 0.40276892 1.4399999999999996e-06 0.75000007 1.0000\n Tl Tl6 1.0 0.99998794 0.40274636 0.75000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy10Tl6Pu\n_chemical_formula_sum \"Dy10 Tl6 Pu1\"\n_cell_length_a 8.95511876\n_cell_length_b 8.95525361\n_cell_length_c 6.647105889999999\n_cell_angle_alpha 90.00000222\n_cell_angle_beta 89.99999846\n_cell_angle_gamma 120.00027852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.6666472700000001 0.33332727 0.49999936 1.0000\n Dy Dy2 1.0 0.33335424 0.66667377 0.50000148 1.0000\n Dy Dy3 1.0 0.33335284 0.66667241 0.99999942 1.0000\n Dy Dy4 1.0 0.6666458 0.3333258 1.54e-06 1.0000\n Dy Dy5 1.0 0.763561 0.76356367 0.24999955 1.0000\n Dy Dy6 1.0 0.23644786 0.99999591 0.25000063 1.0000\n Dy Dy7 1.0 0.99999165 0.23642877 0.2500002 1.0000\n Dy Dy8 1.0 0.23643876999999996 0.2364362899999999 0.74999943 1.0000\n Dy Dy9 1.0 0.76355191 3.88e-06 0.74999999 1.0000\n Dy Dy10 1.0 8.480000000003927e-06 0.76357134 0.75000011 1.0000\n Tl Tl1 1.0 0.40275312999999996 0.40273775999999983 0.25000044 1.0000\n Tl Tl2 1.0 0.59723116 0.99999852 0.25000025 1.0000\n Tl Tl3 1.0 1.2369999999998652e-05 0.59725342 0.25000026 1.0000\n Tl Tl4 1.0 0.59724666 0.59726241 0.75000023 1.0000\n Tl Tl5 1.0 0.40276892 1.4399999999999996e-06 0.75000007 1.0000\n Tl Tl6 1.0 0.99998794 0.40274636 0.75000005 1.0000\n Pu Pu1 1.0 0.7109326904800001 0.18099848077000003 0.6142496479099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8926023-cc7d-4b9a-b898-bb5cfcc089dc", "mp_id": "mp-1193684", "action_prompt": "Insert a Ga atom in the line between atoms at indices 23 and 18, and the inserted atom must be 3.40 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6Si4O18\n_chemical_formula_sum \"Fe6 Si4 O18\"\n_cell_length_a 5.29336253\n_cell_length_b 5.2933625300000005\n_cell_length_c 14.47968119\n_cell_angle_alpha 89.37314443\n_cell_angle_beta 89.37314443\n_cell_angle_gamma 119.26640457000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.3437549999999998 0.6562449999999997 0.0 1.0000\n Fe Fe3 1.0 0.6562450000000001 0.343755 0.0 1.0000\n Fe Fe4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.33386 0.66614 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.6661400000000001 0.33386000000000005 0.49999999999999994 1.0000\n Si Si1 1.0 0.9967030000000001 0.332765 0.8036540000000003 1.0000\n Si Si2 1.0 0.3327649999999999 0.9967029999999999 0.8036540000000003 1.0000\n Si Si3 1.0 0.003296999999999984 0.667235 0.196346 1.0000\n Si Si4 1.0 0.6672349999999999 0.003297 0.196346 1.0000\n O O1 1.0 0.991646 0.329994 0.920284 1.0000\n O O2 1.0 0.32999399999999984 0.9916459999999999 0.920284 1.0000\n O O3 1.0 0.008353999999999964 0.670006 0.079716 1.0000\n O O4 1.0 0.670006 0.008353999999999997 0.079716 1.0000\n O O5 1.0 0.6843749999999998 0.6843749999999998 0.9333330000000003 1.0000\n O O6 1.0 0.31562499999999993 0.3156249999999998 0.06666700000000002 1.0000\n O O7 1.0 0.14823799999999995 0.6666859999999999 0.768241 1.0000\n O O8 1.0 0.666686 0.148238 0.768241 1.0000\n O O9 1.0 0.8517619999999999 0.33331399999999994 0.23175900000000008 1.0000\n O O10 1.0 0.33331399999999983 0.8517619999999998 0.23175900000000008 1.0000\n O O11 1.0 0.18601099999999995 0.18601099999999998 0.7691290000000002 1.0000\n O O12 1.0 0.8139889999999999 0.813989 0.23087100000000008 1.0000\n O O13 1.0 0.01227099999999991 0.6817929999999998 0.5655950000000002 1.0000\n O O14 1.0 0.6817929999999999 0.012270999999999971 0.5655950000000002 1.0000\n O O15 1.0 0.987729 0.31820699999999996 0.43440500000000015 1.0000\n O O16 1.0 0.318207 0.987729 0.43440500000000015 1.0000\n O O17 1.0 0.34614500000000004 0.346145 0.566357 1.0000\n O O18 1.0 0.653855 0.653855 0.433643 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6Si4O18Ga\n_chemical_formula_sum \"Fe6 Si4 O18 Ga1\"\n_cell_length_a 5.29336253\n_cell_length_b 5.2933625300000005\n_cell_length_c 14.47968119\n_cell_angle_alpha 89.37314443\n_cell_angle_beta 89.37314443\n_cell_angle_gamma 119.26640457000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.3437549999999998 0.6562449999999997 0.0 1.0000\n Fe Fe3 1.0 0.6562450000000001 0.343755 0.0 1.0000\n Fe Fe4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.33386 0.66614 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.6661400000000001 0.33386000000000005 0.49999999999999994 1.0000\n Si Si1 1.0 0.9967030000000001 0.332765 0.8036540000000003 1.0000\n Si Si2 1.0 0.3327649999999999 0.9967029999999999 0.8036540000000003 1.0000\n Si Si3 1.0 0.003296999999999984 0.667235 0.196346 1.0000\n Si Si4 1.0 0.6672349999999999 0.003297 0.196346 1.0000\n O O1 1.0 0.991646 0.329994 0.920284 1.0000\n O O2 1.0 0.32999399999999984 0.9916459999999999 0.920284 1.0000\n O O3 1.0 0.008353999999999964 0.670006 0.079716 1.0000\n O O4 1.0 0.670006 0.008353999999999997 0.079716 1.0000\n O O5 1.0 0.6843749999999998 0.6843749999999998 0.9333330000000003 1.0000\n O O6 1.0 0.31562499999999993 0.3156249999999998 0.06666700000000002 1.0000\n O O7 1.0 0.14823799999999995 0.6666859999999999 0.768241 1.0000\n O O8 1.0 0.666686 0.148238 0.768241 1.0000\n O O9 1.0 0.8517619999999999 0.33331399999999994 0.23175900000000008 1.0000\n O O10 1.0 0.33331399999999983 0.8517619999999998 0.23175900000000008 1.0000\n O O11 1.0 0.18601099999999995 0.18601099999999998 0.7691290000000002 1.0000\n O O12 1.0 0.8139889999999999 0.813989 0.23087100000000008 1.0000\n O O13 1.0 0.01227099999999991 0.6817929999999998 0.5655950000000002 1.0000\n O O14 1.0 0.6817929999999999 0.012270999999999971 0.5655950000000002 1.0000\n O O15 1.0 0.987729 0.31820699999999996 0.43440500000000015 1.0000\n O O16 1.0 0.318207 0.987729 0.43440500000000015 1.0000\n O O17 1.0 0.34614500000000004 0.346145 0.566357 1.0000\n O O18 1.0 0.653855 0.653855 0.433643 1.0000\n Ga Ga1 1.0 0.7968620129999999 0.22961711099999996 0.33958802800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ed5dbc4-f619-4468-b629-c1275ca8b019", "mp_id": "mp-23792", "action_prompt": "Insert a Tm atom in the line between atoms at indices 19 and 29, and the inserted atom must be 0.47 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18Tm\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18 Tm1\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n Tm Tm1 1.0 0.20136676000000003 0.34782580799999996 0.30849850399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c5cc30e-e3c0-44f0-bc60-39ce5009039a", "mp_id": "mp-613", "action_prompt": "Insert a Ce atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Pd6\n_chemical_formula_sum \"Te4 Pd6\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Pd6Ce\n_chemical_formula_sum \"Te4 Pd6 Ce1\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n Ce Ce1 1.0 0.3367560200000002 0.6735110400000001 0.2994077990399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc1fc6a4-6ace-4a81-bca6-f86d30893a21", "mp_id": "mp-1194067", "action_prompt": "Insert a Tb atom in the line between atoms at indices 8 and 1, and the inserted atom must be 2.37 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ni2H8S2O12F2\n_chemical_formula_sum \"Na2 Ni2 H8 S2 O12 F2\"\n_cell_length_a 5.75888244\n_cell_length_b 7.31461048\n_cell_length_c 7.303246\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.65916553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.430269 0.29866 0.24999999999999992 1.0000\n Na Na2 1.0 0.569731 0.70134 0.7499999999999999 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.07677200000000003 0.866749 0.910658 1.0000\n H H2 1.0 0.923228 0.133251 0.410658 1.0000\n H H3 1.0 0.923228 0.133251 0.08934199999999996 1.0000\n H H4 1.0 0.07677200000000003 0.866749 0.5893419999999997 1.0000\n H H5 1.0 0.875321 0.798784 0.42881499999999984 1.0000\n H H6 1.0 0.12467900000000003 0.2012160000000001 0.9288149999999996 1.0000\n H H7 1.0 0.12467900000000003 0.2012160000000001 0.571185 1.0000\n H H8 1.0 0.875321 0.798784 0.07118499999999996 1.0000\n S S1 1.0 0.45067400000000013 0.8055370000000003 0.24999999999999992 1.0000\n S S2 1.0 0.549326 0.19446300000000005 0.7499999999999999 1.0000\n O O1 1.0 0.37422100000000014 0.6751970000000002 0.4170769999999998 1.0000\n O O2 1.0 0.6257790000000001 0.3248030000000001 0.9170769999999999 1.0000\n O O3 1.0 0.6257790000000001 0.3248030000000001 0.582923 1.0000\n O O4 1.0 0.37422100000000014 0.6751970000000002 0.08292299999999997 1.0000\n O O5 1.0 0.7389920000000001 0.9046720000000004 0.24999999999999992 1.0000\n O O6 1.0 0.261008 0.095328 0.7499999999999999 1.0000\n O O7 1.0 0.342784 0.9554730000000001 0.24999999999999992 1.0000\n O O8 1.0 0.657216 0.044527 0.7499999999999999 1.0000\n O O9 1.0 0.9260230000000002 0.753379 0.9557759999999996 1.0000\n O O10 1.0 0.07397699999999999 0.246621 0.45577599999999985 1.0000\n O O11 1.0 0.07397699999999999 0.246621 0.044224 1.0000\n O O12 1.0 0.9260230000000002 0.753379 0.544224 1.0000\n F F1 1.0 0.8499610000000001 0.47590000000000005 0.24999999999999992 1.0000\n F F2 1.0 0.150039 0.5241 0.7499999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ni2H8S2O12F2Tb\n_chemical_formula_sum \"Na2 Ni2 H8 S2 O12 F2 Tb1\"\n_cell_length_a 5.75888244\n_cell_length_b 7.31461048\n_cell_length_c 7.303246\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.65916553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.430269 0.29866 0.24999999999999992 1.0000\n Na Na2 1.0 0.569731 0.70134 0.7499999999999999 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.07677200000000003 0.866749 0.910658 1.0000\n H H2 1.0 0.923228 0.133251 0.410658 1.0000\n H H3 1.0 0.923228 0.133251 0.08934199999999996 1.0000\n H H4 1.0 0.07677200000000003 0.866749 0.5893419999999997 1.0000\n H H5 1.0 0.875321 0.798784 0.42881499999999984 1.0000\n H H6 1.0 0.12467900000000003 0.2012160000000001 0.9288149999999996 1.0000\n H H7 1.0 0.12467900000000003 0.2012160000000001 0.571185 1.0000\n H H8 1.0 0.875321 0.798784 0.07118499999999996 1.0000\n S S1 1.0 0.45067400000000013 0.8055370000000003 0.24999999999999992 1.0000\n S S2 1.0 0.549326 0.19446300000000005 0.7499999999999999 1.0000\n O O1 1.0 0.37422100000000014 0.6751970000000002 0.4170769999999998 1.0000\n O O2 1.0 0.6257790000000001 0.3248030000000001 0.9170769999999999 1.0000\n O O3 1.0 0.6257790000000001 0.3248030000000001 0.582923 1.0000\n O O4 1.0 0.37422100000000014 0.6751970000000002 0.08292299999999997 1.0000\n O O5 1.0 0.7389920000000001 0.9046720000000004 0.24999999999999992 1.0000\n O O6 1.0 0.261008 0.095328 0.7499999999999999 1.0000\n O O7 1.0 0.342784 0.9554730000000001 0.24999999999999992 1.0000\n O O8 1.0 0.657216 0.044527 0.7499999999999999 1.0000\n O O9 1.0 0.9260230000000002 0.753379 0.9557759999999996 1.0000\n O O10 1.0 0.07397699999999999 0.246621 0.45577599999999985 1.0000\n O O11 1.0 0.07397699999999999 0.246621 0.044224 1.0000\n O O12 1.0 0.9260230000000002 0.753379 0.544224 1.0000\n F F1 1.0 0.8499610000000001 0.47590000000000005 0.24999999999999992 1.0000\n F F2 1.0 0.150039 0.5241 0.7499999999999999 1.0000\n Tb Tb1 1.0 0.62076453 0.717613148 0.6963621049999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d3bfb94-827b-4f2e-9070-0a6cba9f7f08", "mp_id": "mp-1228692", "action_prompt": "Insert a Mo atom in the line between atoms at indices 65 and 8, and the inserted atom must be 0.89 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaZr8P12O48\n_chemical_formula_sum \"Ba1 Ca1 Zr8 P12 O48\"\n_cell_length_a 8.917607\n_cell_length_b 9.36286206\n_cell_length_c 12.9291506\n_cell_angle_alpha 93.81950518\n_cell_angle_beta 90.00062041\n_cell_angle_gamma 90.00663963\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.000253 0.715703 0.641035 1.0000\n Zr Zr2 1.0 0.499673 0.21816 0.142143 1.0000\n Zr Zr3 1.0 0.9997470000000002 0.284297 0.358965 1.0000\n Zr Zr4 1.0 0.500327 0.78184 0.857857 1.0000\n Zr Zr5 1.0 0.498893 0.198601 0.6535679999999999 1.0000\n Zr Zr6 1.0 0.00123 0.702637 0.145898 1.0000\n Zr Zr7 1.0 0.501107 0.801399 0.346432 1.0000\n Zr Zr8 1.0 0.9987699999999999 0.29736299999999993 0.8541019999999998 1.0000\n P P1 1.0 0.210773 0.9971639999999999 0.7591849999999998 1.0000\n P P2 1.0 0.714752 0.500858 0.252924 1.0000\n P P3 1.0 0.6392640000000002 0.850773 0.606241 1.0000\n P P4 1.0 0.136785 0.349078 0.107326 1.0000\n P P5 1.0 0.147287 0.639806 0.391896 1.0000\n P P6 1.0 0.651315 0.134149 0.896207 1.0000\n P P7 1.0 0.789227 0.0028360000000000004 0.240815 1.0000\n P P8 1.0 0.285248 0.4991419999999999 0.747076 1.0000\n P P9 1.0 0.360736 0.14922700000000003 0.393759 1.0000\n P P10 1.0 0.863215 0.650922 0.8926739999999999 1.0000\n P P11 1.0 0.852713 0.36019400000000007 0.608104 1.0000\n P P12 1.0 0.348685 0.8658509999999999 0.10379299999999998 1.0000\n O O1 1.0 0.373093 0.028778999999999996 0.111945 1.0000\n O O2 1.0 0.868718 0.524435 0.612879 1.0000\n O O3 1.0 0.688017 0.09007499999999999 0.17238899999999996 1.0000\n O O4 1.0 0.190057 0.583208 0.67223 1.0000\n O O5 1.0 0.440011 0.21895700000000004 0.30385 1.0000\n O O6 1.0 0.939847 0.711469 0.79863 1.0000\n O O7 1.0 0.626907 0.971221 0.888055 1.0000\n O O8 1.0 0.131282 0.4755649999999999 0.387121 1.0000\n O O9 1.0 0.311983 0.9099249999999999 0.827611 1.0000\n O O10 1.0 0.809943 0.416792 0.32776999999999995 1.0000\n O O11 1.0 0.559989 0.781043 0.6961499999999998 1.0000\n O O12 1.0 0.060153000000000005 0.288531 0.20137 1.0000\n O O13 1.0 0.062375 0.708397 0.486016 1.0000\n O O14 1.0 0.565259 0.207205 0.988004 1.0000\n O O15 1.0 0.125371 0.898677 0.67942 1.0000\n O O16 1.0 0.628395 0.399474 0.176079 1.0000\n O O17 1.0 0.810317 0.834738 0.614072 1.0000\n O O18 1.0 0.308226 0.335573 0.113679 1.0000\n O O19 1.0 0.937625 0.291603 0.513984 1.0000\n O O20 1.0 0.434741 0.792795 0.011996 1.0000\n O O21 1.0 0.874629 0.101323 0.32058 1.0000\n O O22 1.0 0.371605 0.600526 0.8239209999999999 1.0000\n O O23 1.0 0.189683 0.165262 0.385928 1.0000\n O O24 1.0 0.691774 0.6644269999999999 0.886321 1.0000\n O O25 1.0 0.9031160000000001 0.9187039999999999 0.16769099999999998 1.0000\n O O26 1.0 0.399998 0.406797 0.681076 1.0000\n O O27 1.0 0.415433 0.22412 0.49813199999999996 1.0000\n O O28 1.0 0.921326 0.7409189999999998 0.9908009999999999 1.0000\n O O29 1.0 0.683047 0.322701 0.597437 1.0000\n O O30 1.0 0.176668 0.839804 0.088053 1.0000\n O O31 1.0 0.096884 0.081296 0.832309 1.0000\n O O32 1.0 0.600002 0.5932029999999998 0.3189239999999999 1.0000\n O O33 1.0 0.584567 0.77588 0.501868 1.0000\n O O34 1.0 0.078674 0.259081 0.009199 1.0000\n O O35 1.0 0.316953 0.677299 0.402563 1.0000\n O O36 1.0 0.823332 0.160196 0.911947 1.0000\n O O37 1.0 0.305251 0.10490099999999997 0.7008499999999998 1.0000\n O O38 1.0 0.81188 0.602734 0.191459 1.0000\n O O39 1.0 0.599186 0.011035999999999983 0.605847 1.0000\n O O40 1.0 0.096387 0.509133 0.099031 1.0000\n O O41 1.0 0.600194 0.20087199999999994 0.7958449999999998 1.0000\n O O42 1.0 0.088341 0.702218 0.291657 1.0000\n O O43 1.0 0.694749 0.8950989999999999 0.29915 1.0000\n O O44 1.0 0.18812 0.39726599999999984 0.808541 1.0000\n O O45 1.0 0.400814 0.988964 0.394153 1.0000\n O O46 1.0 0.9036129999999999 0.49086699999999994 0.900969 1.0000\n O O47 1.0 0.399806 0.799128 0.204155 1.0000\n O O48 1.0 0.911659 0.2977819999999999 0.708343 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaZr8P12O48Mo\n_chemical_formula_sum \"Ba1 Ca1 Zr8 P12 O48 Mo1\"\n_cell_length_a 8.917607\n_cell_length_b 9.36286206\n_cell_length_c 12.9291506\n_cell_angle_alpha 93.81950518\n_cell_angle_beta 90.00062041\n_cell_angle_gamma 90.00663963\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.000253 0.715703 0.641035 1.0000\n Zr Zr2 1.0 0.499673 0.21816 0.142143 1.0000\n Zr Zr3 1.0 0.9997470000000002 0.284297 0.358965 1.0000\n Zr Zr4 1.0 0.500327 0.78184 0.857857 1.0000\n Zr Zr5 1.0 0.498893 0.198601 0.6535679999999999 1.0000\n Zr Zr6 1.0 0.00123 0.702637 0.145898 1.0000\n Zr Zr7 1.0 0.501107 0.801399 0.346432 1.0000\n Zr Zr8 1.0 0.9987699999999999 0.29736299999999993 0.8541019999999998 1.0000\n P P1 1.0 0.210773 0.9971639999999999 0.7591849999999998 1.0000\n P P2 1.0 0.714752 0.500858 0.252924 1.0000\n P P3 1.0 0.6392640000000002 0.850773 0.606241 1.0000\n P P4 1.0 0.136785 0.349078 0.107326 1.0000\n P P5 1.0 0.147287 0.639806 0.391896 1.0000\n P P6 1.0 0.651315 0.134149 0.896207 1.0000\n P P7 1.0 0.789227 0.0028360000000000004 0.240815 1.0000\n P P8 1.0 0.285248 0.4991419999999999 0.747076 1.0000\n P P9 1.0 0.360736 0.14922700000000003 0.393759 1.0000\n P P10 1.0 0.863215 0.650922 0.8926739999999999 1.0000\n P P11 1.0 0.852713 0.36019400000000007 0.608104 1.0000\n P P12 1.0 0.348685 0.8658509999999999 0.10379299999999998 1.0000\n O O1 1.0 0.373093 0.028778999999999996 0.111945 1.0000\n O O2 1.0 0.868718 0.524435 0.612879 1.0000\n O O3 1.0 0.688017 0.09007499999999999 0.17238899999999996 1.0000\n O O4 1.0 0.190057 0.583208 0.67223 1.0000\n O O5 1.0 0.440011 0.21895700000000004 0.30385 1.0000\n O O6 1.0 0.939847 0.711469 0.79863 1.0000\n O O7 1.0 0.626907 0.971221 0.888055 1.0000\n O O8 1.0 0.131282 0.4755649999999999 0.387121 1.0000\n O O9 1.0 0.311983 0.9099249999999999 0.827611 1.0000\n O O10 1.0 0.809943 0.416792 0.32776999999999995 1.0000\n O O11 1.0 0.559989 0.781043 0.6961499999999998 1.0000\n O O12 1.0 0.060153000000000005 0.288531 0.20137 1.0000\n O O13 1.0 0.062375 0.708397 0.486016 1.0000\n O O14 1.0 0.565259 0.207205 0.988004 1.0000\n O O15 1.0 0.125371 0.898677 0.67942 1.0000\n O O16 1.0 0.628395 0.399474 0.176079 1.0000\n O O17 1.0 0.810317 0.834738 0.614072 1.0000\n O O18 1.0 0.308226 0.335573 0.113679 1.0000\n O O19 1.0 0.937625 0.291603 0.513984 1.0000\n O O20 1.0 0.434741 0.792795 0.011996 1.0000\n O O21 1.0 0.874629 0.101323 0.32058 1.0000\n O O22 1.0 0.371605 0.600526 0.8239209999999999 1.0000\n O O23 1.0 0.189683 0.165262 0.385928 1.0000\n O O24 1.0 0.691774 0.6644269999999999 0.886321 1.0000\n O O25 1.0 0.9031160000000001 0.9187039999999999 0.16769099999999998 1.0000\n O O26 1.0 0.399998 0.406797 0.681076 1.0000\n O O27 1.0 0.415433 0.22412 0.49813199999999996 1.0000\n O O28 1.0 0.921326 0.7409189999999998 0.9908009999999999 1.0000\n O O29 1.0 0.683047 0.322701 0.597437 1.0000\n O O30 1.0 0.176668 0.839804 0.088053 1.0000\n O O31 1.0 0.096884 0.081296 0.832309 1.0000\n O O32 1.0 0.600002 0.5932029999999998 0.3189239999999999 1.0000\n O O33 1.0 0.584567 0.77588 0.501868 1.0000\n O O34 1.0 0.078674 0.259081 0.009199 1.0000\n O O35 1.0 0.316953 0.677299 0.402563 1.0000\n O O36 1.0 0.823332 0.160196 0.911947 1.0000\n O O37 1.0 0.305251 0.10490099999999997 0.7008499999999998 1.0000\n O O38 1.0 0.81188 0.602734 0.191459 1.0000\n O O39 1.0 0.599186 0.011035999999999983 0.605847 1.0000\n O O40 1.0 0.096387 0.509133 0.099031 1.0000\n O O41 1.0 0.600194 0.20087199999999994 0.7958449999999998 1.0000\n O O42 1.0 0.088341 0.702218 0.291657 1.0000\n O O43 1.0 0.694749 0.8950989999999999 0.29915 1.0000\n O O44 1.0 0.18812 0.39726599999999984 0.808541 1.0000\n O O45 1.0 0.400814 0.988964 0.394153 1.0000\n O O46 1.0 0.9036129999999999 0.49086699999999994 0.900969 1.0000\n O O47 1.0 0.399806 0.799128 0.204155 1.0000\n O O48 1.0 0.911659 0.2977819999999999 0.708343 1.0000\n Mo Mo1 1.0 0.223800518 0.44333716199999984 0.7558605740000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d75b4c5d-ff85-4ef7-9b06-a6677c55084f", "mp_id": "mp-2217543", "action_prompt": "Insert a Lv atom in the line between atoms at indices 10 and 5, and the inserted atom must be 1.53 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCoP2O7\n_chemical_formula_sum \"Mg1 Co1 P2 O7\"\n_cell_length_a 4.55394319\n_cell_length_b 5.319260319999999\n_cell_length_c 5.33297237\n_cell_angle_alpha 76.00181915\n_cell_angle_beta 81.73553143000001\n_cell_angle_gamma 98.37781962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7315205800000001 0.28768556000000006 0.9030704199999999 1.0000\n Co Co1 1.0 0.72642378 0.9092283499999999 0.52902287 1.0000\n P P1 1.0 0.13452146 0.82164103 0.997002 1.0000\n P P2 1.0 0.32185706000000003 0.3838007299999999 0.43089189999999994 1.0000\n O O1 1.0 0.22784879000000002 0.6067492999999999 0.21857526999999996 1.0000\n O O2 1.0 0.44086823999999997 0.98234507 0.83674249 1.0000\n O O3 1.0 0.01704749999999999 0.22234426999999996 0.59351641 1.0000\n O O4 1.0 0.95084321 0.9847641299999998 0.13795496 1.0000\n O O5 1.0 0.50645983 0.22765814999999998 0.28334906 1.0000\n O O6 1.0 0.50749476 0.52510164 0.59350481 1.0000\n O O7 1.0 0.94886279 0.67247978 0.8415897999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCoP2O7Lv\n_chemical_formula_sum \"Mg1 Co1 P2 O7 Lv1\"\n_cell_length_a 4.55394319\n_cell_length_b 5.319260319999999\n_cell_length_c 5.33297237\n_cell_angle_alpha 76.00181915\n_cell_angle_beta 81.73553143000001\n_cell_angle_gamma 98.37781962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7315205800000001 0.28768556000000006 0.9030704199999999 1.0000\n Co Co1 1.0 0.72642378 0.9092283499999999 0.52902287 1.0000\n P P1 1.0 0.13452146 0.82164103 0.997002 1.0000\n P P2 1.0 0.32185706000000003 0.3838007299999999 0.43089189999999994 1.0000\n O O1 1.0 0.22784879000000002 0.6067492999999999 0.21857526999999996 1.0000\n O O2 1.0 0.44086823999999997 0.98234507 0.83674249 1.0000\n O O3 1.0 0.01704749999999999 0.22234426999999996 0.59351641 1.0000\n O O4 1.0 0.95084321 0.9847641299999998 0.13795496 1.0000\n O O5 1.0 0.50645983 0.22765814999999998 0.28334906 1.0000\n O O6 1.0 0.50749476 0.52510164 0.59350481 1.0000\n O O7 1.0 0.94886279 0.67247978 0.8415897999999999 1.0000\n Lv Lv1 1.0 0.6923255422500001 0.82896175145 0.83914190845 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05e1f5a6-1193-4c01-a742-003c5fcd0f48", "mp_id": "mp-1204580", "action_prompt": "Insert a Sg atom in the line between atoms at indices 16 and 9, and the inserted atom must be 3.40 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2H12S2N2O20\n_chemical_formula_sum \"Nd2 H12 S2 N2 O20\"\n_cell_length_a 6.15457797\n_cell_length_b 6.97092337\n_cell_length_c 8.92426997\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.69777155\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.15787209999999993 0.25 0.7883554599999997 1.0000\n Nd Nd2 1.0 0.8421279 0.75 0.2116445399999999 1.0000\n H H1 1.0 0.7829126 0.36417727 0.55741313 1.0000\n H H2 1.0 0.21708740000000007 0.8641772700000001 0.44258686999999985 1.0000\n H H3 1.0 0.21708740000000007 0.6358227300000003 0.44258686999999985 1.0000\n H H4 1.0 0.7829126 0.13582273000000003 0.55741313 1.0000\n H H5 1.0 0.3918459600000001 0.91224543 0.09793111 1.0000\n H H6 1.0 0.60815404 0.41224543000000013 0.9020688899999999 1.0000\n H H7 1.0 0.60815404 0.08775457000000005 0.9020688899999999 1.0000\n H H8 1.0 0.3918459600000001 0.58775457 0.09793111 1.0000\n H H9 1.0 0.471996 0.052775460000000024 0.22644400999999997 1.0000\n H H10 1.0 0.528004 0.55277546 0.77355599 1.0000\n H H11 1.0 0.528004 0.9472245400000003 0.77355599 1.0000\n H H12 1.0 0.471996 0.44722454000000017 0.22644400999999997 1.0000\n S S1 1.0 0.99468933 0.25 0.11590288999999998 1.0000\n S S2 1.0 0.0053106700000000034 0.75 0.88409711 1.0000\n N N1 1.0 0.32330578 0.25 0.47526344 1.0000\n N N2 1.0 0.67669422 0.75 0.52473656 1.0000\n O O1 1.0 0.21604239 0.25 0.059590609999999995 1.0000\n O O2 1.0 0.78395761 0.75 0.94040939 1.0000\n O O3 1.0 0.8436044299999998 0.25 0.97841921 1.0000\n O O4 1.0 0.15639557 0.75 0.021580789999999992 1.0000\n O O5 1.0 0.9646820299999997 0.42098020000000014 0.20798298999999992 1.0000\n O O6 1.0 0.03531797 0.9209802 0.79201701 1.0000\n O O7 1.0 0.03531797 0.5790198 0.79201701 1.0000\n O O8 1.0 0.9646820299999997 0.07901980000000003 0.20798298999999992 1.0000\n O O9 1.0 0.41839472000000005 0.25 0.3571058099999999 1.0000\n O O10 1.0 0.58160528 0.75 0.64289419 1.0000\n O O11 1.0 0.27438801999999995 0.40516681000000015 0.53950229 1.0000\n O O12 1.0 0.72561198 0.9051668100000003 0.46049771 1.0000\n O O13 1.0 0.72561198 0.5948331900000001 0.46049771 1.0000\n O O14 1.0 0.27438801999999995 0.09483319 0.53950229 1.0000\n O O15 1.0 0.83095264 0.25 0.61345822 1.0000\n O O16 1.0 0.16904736 0.75 0.38654178 1.0000\n O O17 1.0 0.48167654 0.050458430000000005 0.83742256 1.0000\n O O18 1.0 0.51832346 0.55045843 0.16257744 1.0000\n O O19 1.0 0.51832346 0.9495415700000003 0.16257744 1.0000\n O O20 1.0 0.48167654 0.44954157000000017 0.83742256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2H12S2N2O20Sg\n_chemical_formula_sum \"Nd2 H12 S2 N2 O20 Sg1\"\n_cell_length_a 6.15457797\n_cell_length_b 6.97092337\n_cell_length_c 8.92426997\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.69777155\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.15787209999999993 0.25 0.7883554599999997 1.0000\n Nd Nd2 1.0 0.8421279 0.75 0.2116445399999999 1.0000\n H H1 1.0 0.7829126 0.36417727 0.55741313 1.0000\n H H2 1.0 0.21708740000000007 0.8641772700000001 0.44258686999999985 1.0000\n H H3 1.0 0.21708740000000007 0.6358227300000003 0.44258686999999985 1.0000\n H H4 1.0 0.7829126 0.13582273000000003 0.55741313 1.0000\n H H5 1.0 0.3918459600000001 0.91224543 0.09793111 1.0000\n H H6 1.0 0.60815404 0.41224543000000013 0.9020688899999999 1.0000\n H H7 1.0 0.60815404 0.08775457000000005 0.9020688899999999 1.0000\n H H8 1.0 0.3918459600000001 0.58775457 0.09793111 1.0000\n H H9 1.0 0.471996 0.052775460000000024 0.22644400999999997 1.0000\n H H10 1.0 0.528004 0.55277546 0.77355599 1.0000\n H H11 1.0 0.528004 0.9472245400000003 0.77355599 1.0000\n H H12 1.0 0.471996 0.44722454000000017 0.22644400999999997 1.0000\n S S1 1.0 0.99468933 0.25 0.11590288999999998 1.0000\n S S2 1.0 0.0053106700000000034 0.75 0.88409711 1.0000\n N N1 1.0 0.32330578 0.25 0.47526344 1.0000\n N N2 1.0 0.67669422 0.75 0.52473656 1.0000\n O O1 1.0 0.21604239 0.25 0.059590609999999995 1.0000\n O O2 1.0 0.78395761 0.75 0.94040939 1.0000\n O O3 1.0 0.8436044299999998 0.25 0.97841921 1.0000\n O O4 1.0 0.15639557 0.75 0.021580789999999992 1.0000\n O O5 1.0 0.9646820299999997 0.42098020000000014 0.20798298999999992 1.0000\n O O6 1.0 0.03531797 0.9209802 0.79201701 1.0000\n O O7 1.0 0.03531797 0.5790198 0.79201701 1.0000\n O O8 1.0 0.9646820299999997 0.07901980000000003 0.20798298999999992 1.0000\n O O9 1.0 0.41839472000000005 0.25 0.3571058099999999 1.0000\n O O10 1.0 0.58160528 0.75 0.64289419 1.0000\n O O11 1.0 0.27438801999999995 0.40516681000000015 0.53950229 1.0000\n O O12 1.0 0.72561198 0.9051668100000003 0.46049771 1.0000\n O O13 1.0 0.72561198 0.5948331900000001 0.46049771 1.0000\n O O14 1.0 0.27438801999999995 0.09483319 0.53950229 1.0000\n O O15 1.0 0.83095264 0.25 0.61345822 1.0000\n O O16 1.0 0.16904736 0.75 0.38654178 1.0000\n O O17 1.0 0.48167654 0.050458430000000005 0.83742256 1.0000\n O O18 1.0 0.51832346 0.55045843 0.16257744 1.0000\n O O19 1.0 0.51832346 0.9495415700000003 0.16257744 1.0000\n O O20 1.0 0.48167654 0.44954157000000017 0.83742256 1.0000\n Sg Sg1 1.0 0.37944018742000013 0.52662099283 0.16622826173 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c121b3d5-0b5f-4433-a9e6-c0e41a818c34", "mp_id": "mp-1041307", "action_prompt": "Insert a Hf atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.35 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2Zn2W4O12\n_chemical_formula_sum \"Ho2 Zn2 W4 O12\"\n_cell_length_a 5.507471\n_cell_length_b 5.837335\n_cell_length_c 7.87867697\n_cell_angle_alpha 87.8951239\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.972522 0.3217860000000002 0.73898 1.0000\n Ho Ho2 1.0 0.472522 0.6782140000000001 0.26102 1.0000\n Zn Zn1 1.0 0.48368300000000003 0.700049 0.72878 1.0000\n Zn Zn2 1.0 0.983683 0.299951 0.27122 1.0000\n W W1 1.0 0.003118 0.7674780000000002 0.4960149999999998 1.0000\n W W2 1.0 0.995169 0.764921 0.999572 1.0000\n W W3 1.0 0.495169 0.23507900000000007 0.00042799999999999983 1.0000\n W W4 1.0 0.503118 0.232522 0.503985 1.0000\n O O1 1.0 0.8621559999999999 0.7707910000000001 0.239558 1.0000\n O O2 1.0 0.8531029999999998 0.09045500000000004 0.5456479999999997 1.0000\n O O3 1.0 0.8215219999999999 0.064921 0.930624 1.0000\n O O4 1.0 0.687938 0.555186 0.5594229999999997 1.0000\n O O5 1.0 0.689253 0.548795 0.923974 1.0000\n O O6 1.0 0.631524 0.29419100000000004 0.240649 1.0000\n O O7 1.0 0.362156 0.22920900000000008 0.7604419999999996 1.0000\n O O8 1.0 0.321522 0.9350790000000001 0.06937599999999995 1.0000\n O O9 1.0 0.353103 0.9095450000000002 0.454352 1.0000\n O O10 1.0 0.18793800000000002 0.444814 0.440577 1.0000\n O O11 1.0 0.189253 0.4512050000000001 0.076026 1.0000\n O O12 1.0 0.131524 0.705809 0.759351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2Zn2W4O12Hf\n_chemical_formula_sum \"Ho2 Zn2 W4 O12 Hf1\"\n_cell_length_a 5.507471\n_cell_length_b 5.837335\n_cell_length_c 7.87867697\n_cell_angle_alpha 87.8951239\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.972522 0.3217860000000002 0.73898 1.0000\n Ho Ho2 1.0 0.472522 0.6782140000000001 0.26102 1.0000\n Zn Zn1 1.0 0.48368300000000003 0.700049 0.72878 1.0000\n Zn Zn2 1.0 0.983683 0.299951 0.27122 1.0000\n W W1 1.0 0.003118 0.7674780000000002 0.4960149999999998 1.0000\n W W2 1.0 0.995169 0.764921 0.999572 1.0000\n W W3 1.0 0.495169 0.23507900000000007 0.00042799999999999983 1.0000\n W W4 1.0 0.503118 0.232522 0.503985 1.0000\n O O1 1.0 0.8621559999999999 0.7707910000000001 0.239558 1.0000\n O O2 1.0 0.8531029999999998 0.09045500000000004 0.5456479999999997 1.0000\n O O3 1.0 0.8215219999999999 0.064921 0.930624 1.0000\n O O4 1.0 0.687938 0.555186 0.5594229999999997 1.0000\n O O5 1.0 0.689253 0.548795 0.923974 1.0000\n O O6 1.0 0.631524 0.29419100000000004 0.240649 1.0000\n O O7 1.0 0.362156 0.22920900000000008 0.7604419999999996 1.0000\n O O8 1.0 0.321522 0.9350790000000001 0.06937599999999995 1.0000\n O O9 1.0 0.353103 0.9095450000000002 0.454352 1.0000\n O O10 1.0 0.18793800000000002 0.444814 0.440577 1.0000\n O O11 1.0 0.189253 0.4512050000000001 0.076026 1.0000\n O O12 1.0 0.131524 0.705809 0.759351 1.0000\n Hf Hf1 1.0 0.58023 0.6167 0.41022149999999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e68685a-60cb-4f8a-8527-f917d62a4b38", "mp_id": "mp-758242", "action_prompt": "Insert a Fr atom in the line between atoms at indices 22 and 3, and the inserted atom must be 5.70 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2P6W4O24\n_chemical_formula_sum \"Li2 P6 W4 O24\"\n_cell_length_a 8.87626289\n_cell_length_b 8.87626289\n_cell_length_c 8.87626306\n_cell_angle_alpha 59.79763145999999\n_cell_angle_beta 59.79763145999999\n_cell_angle_gamma 59.797628810000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999994 0.5409389999999998 0.9590610000000003 1.0000\n P P2 1.0 0.45906099999999983 0.04093899999999999 0.7500000000000001 1.0000\n P P3 1.0 0.04093900000000004 0.75 0.459061 1.0000\n P P4 1.0 0.959061 0.25 0.540939 1.0000\n P P5 1.0 0.5409390000000001 0.959061 0.25 1.0000\n P P6 1.0 0.75 0.459061 0.04093900000000001 1.0000\n W W1 1.0 0.641335 0.641335 0.641335 1.0000\n W W2 1.0 0.8586649999999999 0.8586649999999999 0.858665 1.0000\n W W3 1.0 0.14133499999999996 0.141335 0.141335 1.0000\n W W4 1.0 0.3586649999999999 0.358665 0.358665 1.0000\n O O1 1.0 0.41169399999999995 0.558805 0.771623 1.0000\n O O2 1.0 0.228377 0.588306 0.441195 1.0000\n O O3 1.0 0.5055460000000002 0.11615300000000002 0.303569 1.0000\n O O4 1.0 0.38384700000000005 0.9944539999999998 0.19643100000000002 1.0000\n O O5 1.0 0.08830600000000004 0.7283769999999999 0.941195 1.0000\n O O6 1.0 0.271623 0.058805 0.911694 1.0000\n O O7 1.0 0.441195 0.22837699999999997 0.5883060000000001 1.0000\n O O8 1.0 0.6964309999999998 0.494454 0.883847 1.0000\n O O9 1.0 0.005546000000000024 0.803569 0.616153 1.0000\n O O10 1.0 0.803569 0.616153 0.005546 1.0000\n O O11 1.0 0.8838469999999999 0.696431 0.494454 1.0000\n O O12 1.0 0.05880499999999987 0.911694 0.271623 1.0000\n O O13 1.0 0.9411949999999999 0.088306 0.728377 1.0000\n O O14 1.0 0.11615299999999996 0.303569 0.505546 1.0000\n O O15 1.0 0.19643099999999997 0.38384699999999994 0.9944540000000002 1.0000\n O O16 1.0 0.303569 0.505546 0.116153 1.0000\n O O17 1.0 0.9944539999999998 0.196431 0.383847 1.0000\n O O18 1.0 0.5588049999999999 0.7716230000000001 0.411694 1.0000\n O O19 1.0 0.728377 0.941195 0.088306 1.0000\n O O20 1.0 0.911694 0.271623 0.058805 1.0000\n O O21 1.0 0.494454 0.8838470000000002 0.696431 1.0000\n O O22 1.0 0.616153 0.00554599999999999 0.803569 1.0000\n O O23 1.0 0.771623 0.41169400000000006 0.558805 1.0000\n O O24 1.0 0.588306 0.441195 0.228377 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2P6W4O24Fr\n_chemical_formula_sum \"Li2 P6 W4 O24 Fr1\"\n_cell_length_a 8.87626289\n_cell_length_b 8.87626289\n_cell_length_c 8.87626306\n_cell_angle_alpha 59.79763145999999\n_cell_angle_beta 59.79763145999999\n_cell_angle_gamma 59.797628810000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999994 0.5409389999999998 0.9590610000000003 1.0000\n P P2 1.0 0.45906099999999983 0.04093899999999999 0.7500000000000001 1.0000\n P P3 1.0 0.04093900000000004 0.75 0.459061 1.0000\n P P4 1.0 0.959061 0.25 0.540939 1.0000\n P P5 1.0 0.5409390000000001 0.959061 0.25 1.0000\n P P6 1.0 0.75 0.459061 0.04093900000000001 1.0000\n W W1 1.0 0.641335 0.641335 0.641335 1.0000\n W W2 1.0 0.8586649999999999 0.8586649999999999 0.858665 1.0000\n W W3 1.0 0.14133499999999996 0.141335 0.141335 1.0000\n W W4 1.0 0.3586649999999999 0.358665 0.358665 1.0000\n O O1 1.0 0.41169399999999995 0.558805 0.771623 1.0000\n O O2 1.0 0.228377 0.588306 0.441195 1.0000\n O O3 1.0 0.5055460000000002 0.11615300000000002 0.303569 1.0000\n O O4 1.0 0.38384700000000005 0.9944539999999998 0.19643100000000002 1.0000\n O O5 1.0 0.08830600000000004 0.7283769999999999 0.941195 1.0000\n O O6 1.0 0.271623 0.058805 0.911694 1.0000\n O O7 1.0 0.441195 0.22837699999999997 0.5883060000000001 1.0000\n O O8 1.0 0.6964309999999998 0.494454 0.883847 1.0000\n O O9 1.0 0.005546000000000024 0.803569 0.616153 1.0000\n O O10 1.0 0.803569 0.616153 0.005546 1.0000\n O O11 1.0 0.8838469999999999 0.696431 0.494454 1.0000\n O O12 1.0 0.05880499999999987 0.911694 0.271623 1.0000\n O O13 1.0 0.9411949999999999 0.088306 0.728377 1.0000\n O O14 1.0 0.11615299999999996 0.303569 0.505546 1.0000\n O O15 1.0 0.19643099999999997 0.38384699999999994 0.9944540000000002 1.0000\n O O16 1.0 0.303569 0.505546 0.116153 1.0000\n O O17 1.0 0.9944539999999998 0.196431 0.383847 1.0000\n O O18 1.0 0.5588049999999999 0.7716230000000001 0.411694 1.0000\n O O19 1.0 0.728377 0.941195 0.088306 1.0000\n O O20 1.0 0.911694 0.271623 0.058805 1.0000\n O O21 1.0 0.494454 0.8838470000000002 0.696431 1.0000\n O O22 1.0 0.616153 0.00554599999999999 0.803569 1.0000\n O O23 1.0 0.771623 0.41169400000000006 0.558805 1.0000\n O O24 1.0 0.588306 0.441195 0.228377 1.0000\n Fr Fr1 1.0 0.55251392 0.18514724000000002 0.69377988 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "88552081-2596-4440-b917-ca3430c09286", "mp_id": "mp-1209592", "action_prompt": "Insert a Lr atom in the line between atoms at indices 29 and 27, and the inserted atom must be 4.00 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8O24\n_chemical_formula_sum \"P8 O24\"\n_cell_length_a 7.70112773\n_cell_length_b 7.70112773\n_cell_length_c 13.232513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.47173892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.29442500000000005 0.705575 0.49999999999999994 1.0000\n P P2 1.0 0.705575 0.29442500000000016 0.49999999999999994 1.0000\n P P3 1.0 0.205575 0.7944250000000004 0.0 1.0000\n P P4 1.0 0.794425 0.2055750000000001 0.0 1.0000\n P P5 1.0 0.538846 0.538846 0.642701 1.0000\n P P6 1.0 0.461154 0.461154 0.3572990000000001 1.0000\n P P7 1.0 0.9611540000000001 0.9611540000000003 0.14270100000000002 1.0000\n P P8 1.0 0.038846 0.038846 0.8572990000000003 1.0000\n O O1 1.0 0.463342 0.689438 0.571135 1.0000\n O O2 1.0 0.536658 0.310562 0.428865 1.0000\n O O3 1.0 0.036658 0.8105620000000002 0.071135 1.0000\n O O4 1.0 0.189438 0.963342 0.928865 1.0000\n O O5 1.0 0.963342 0.18943800000000008 0.928865 1.0000\n O O6 1.0 0.810562 0.036658 0.071135 1.0000\n O O7 1.0 0.310562 0.5366580000000003 0.428865 1.0000\n O O8 1.0 0.689438 0.46334200000000014 0.571135 1.0000\n O O9 1.0 0.903977 0.9039770000000004 0.828865 1.0000\n O O10 1.0 0.096023 0.096023 0.171135 1.0000\n O O11 1.0 0.5960230000000001 0.596023 0.328865 1.0000\n O O12 1.0 0.403977 0.403977 0.6711350000000003 1.0000\n O O13 1.0 0.699475 0.125222 0.5570670000000001 1.0000\n O O14 1.0 0.300525 0.8747780000000003 0.442933 1.0000\n O O15 1.0 0.800525 0.37477800000000017 0.05706700000000002 1.0000\n O O16 1.0 0.625222 0.1994750000000001 0.9429330000000002 1.0000\n O O17 1.0 0.19947500000000007 0.625222 0.9429330000000002 1.0000\n O O18 1.0 0.374778 0.8005250000000004 0.05706700000000002 1.0000\n O O19 1.0 0.874778 0.300525 0.442933 1.0000\n O O20 1.0 0.125222 0.699475 0.5570670000000001 1.0000\n O O21 1.0 0.613728 0.6137280000000004 0.7385760000000003 1.0000\n O O22 1.0 0.386272 0.386272 0.261424 1.0000\n O O23 1.0 0.886272 0.886272 0.23857600000000007 1.0000\n O O24 1.0 0.113728 0.113728 0.761424 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8O24Lr\n_chemical_formula_sum \"P8 O24 Lr1\"\n_cell_length_a 7.70112773\n_cell_length_b 7.70112773\n_cell_length_c 13.232513\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.47173892\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.29442500000000005 0.705575 0.49999999999999994 1.0000\n P P2 1.0 0.705575 0.29442500000000016 0.49999999999999994 1.0000\n P P3 1.0 0.205575 0.7944250000000004 0.0 1.0000\n P P4 1.0 0.794425 0.2055750000000001 0.0 1.0000\n P P5 1.0 0.538846 0.538846 0.642701 1.0000\n P P6 1.0 0.461154 0.461154 0.3572990000000001 1.0000\n P P7 1.0 0.9611540000000001 0.9611540000000003 0.14270100000000002 1.0000\n P P8 1.0 0.038846 0.038846 0.8572990000000003 1.0000\n O O1 1.0 0.463342 0.689438 0.571135 1.0000\n O O2 1.0 0.536658 0.310562 0.428865 1.0000\n O O3 1.0 0.036658 0.8105620000000002 0.071135 1.0000\n O O4 1.0 0.189438 0.963342 0.928865 1.0000\n O O5 1.0 0.963342 0.18943800000000008 0.928865 1.0000\n O O6 1.0 0.810562 0.036658 0.071135 1.0000\n O O7 1.0 0.310562 0.5366580000000003 0.428865 1.0000\n O O8 1.0 0.689438 0.46334200000000014 0.571135 1.0000\n O O9 1.0 0.903977 0.9039770000000004 0.828865 1.0000\n O O10 1.0 0.096023 0.096023 0.171135 1.0000\n O O11 1.0 0.5960230000000001 0.596023 0.328865 1.0000\n O O12 1.0 0.403977 0.403977 0.6711350000000003 1.0000\n O O13 1.0 0.699475 0.125222 0.5570670000000001 1.0000\n O O14 1.0 0.300525 0.8747780000000003 0.442933 1.0000\n O O15 1.0 0.800525 0.37477800000000017 0.05706700000000002 1.0000\n O O16 1.0 0.625222 0.1994750000000001 0.9429330000000002 1.0000\n O O17 1.0 0.19947500000000007 0.625222 0.9429330000000002 1.0000\n O O18 1.0 0.374778 0.8005250000000004 0.05706700000000002 1.0000\n O O19 1.0 0.874778 0.300525 0.442933 1.0000\n O O20 1.0 0.125222 0.699475 0.5570670000000001 1.0000\n O O21 1.0 0.613728 0.6137280000000004 0.7385760000000003 1.0000\n O O22 1.0 0.386272 0.386272 0.261424 1.0000\n O O23 1.0 0.886272 0.886272 0.23857600000000007 1.0000\n O O24 1.0 0.113728 0.113728 0.761424 1.0000\n Lr Lr1 1.0 0.17847619999999997 0.635581588 0.49675582800000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fa5b345-af08-4346-a62e-574aecf19cdf", "mp_id": "mp-600520", "action_prompt": "Insert a Bh atom in the line between atoms at indices 34 and 19, and the inserted atom must be 1.62 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Cu2H8C8O16\n_chemical_formula_sum \"Sr2 Cu2 H8 C8 O16\"\n_cell_length_a 8.964034\n_cell_length_b 7.32883\n_cell_length_c 7.40385088\n_cell_angle_alpha 87.33660625\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.177229 0.0 0.25 1.0000\n Sr Sr2 1.0 0.822771 0.0 0.75 1.0000\n Cu Cu1 1.0 0.611756 0.4999999999999998 0.75 1.0000\n Cu Cu2 1.0 0.388244 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.850299 0.6089709999999997 0.483343 1.0000\n H H2 1.0 0.4181 0.277906 0.621177 1.0000\n H H3 1.0 0.850299 0.3910289999999999 0.016657 1.0000\n H H4 1.0 0.149701 0.6089709999999997 0.9833429999999996 1.0000\n H H5 1.0 0.5819 0.7220939999999997 0.378823 1.0000\n H H6 1.0 0.149701 0.3910289999999999 0.516657 1.0000\n H H7 1.0 0.4181 0.7220939999999997 0.878823 1.0000\n H H8 1.0 0.5819 0.277906 0.121177 1.0000\n C C1 1.0 0.4548809999999999 0.691147 0.741318 1.0000\n C C2 1.0 0.4548809999999999 0.3088529999999998 0.7586819999999996 1.0000\n C C3 1.0 0.630048 0.794255 0.107079 1.0000\n C C4 1.0 0.369952 0.794255 0.6070789999999999 1.0000\n C C5 1.0 0.630048 0.20574499999999993 0.392921 1.0000\n C C6 1.0 0.545119 0.3088529999999998 0.258682 1.0000\n C C7 1.0 0.369952 0.20574499999999993 0.892921 1.0000\n C C8 1.0 0.545119 0.6911469999999997 0.241318 1.0000\n O O1 1.0 0.8924379999999998 0.679901 0.580993 1.0000\n O O2 1.0 0.10756199999999998 0.679901 0.08099299999999998 1.0000\n O O3 1.0 0.8924379999999998 0.32009899999999997 0.919007 1.0000\n O O4 1.0 0.3450309999999999 0.063955 0.982208 1.0000\n O O5 1.0 0.6549689999999999 0.936045 0.017792 1.0000\n O O6 1.0 0.701452 0.637643 0.12481599999999995 1.0000\n O O7 1.0 0.24305799999999997 0.6948569999999998 0.202063 1.0000\n O O8 1.0 0.10756199999999998 0.320099 0.419007 1.0000\n O O9 1.0 0.6549689999999999 0.063955 0.482208 1.0000\n O O10 1.0 0.3450309999999999 0.936045 0.517792 1.0000\n O O11 1.0 0.701452 0.3623569999999998 0.375184 1.0000\n O O12 1.0 0.7569419999999998 0.6948569999999996 0.702063 1.0000\n O O13 1.0 0.298548 0.637643 0.624816 1.0000\n O O14 1.0 0.7569419999999998 0.305143 0.7979369999999997 1.0000\n O O15 1.0 0.298548 0.36235699999999965 0.875184 1.0000\n O O16 1.0 0.24305799999999997 0.305143 0.297937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Cu2H8C8O16Bh\n_chemical_formula_sum \"Sr2 Cu2 H8 C8 O16 Bh1\"\n_cell_length_a 8.964034\n_cell_length_b 7.32883\n_cell_length_c 7.40385088\n_cell_angle_alpha 87.33660625\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.177229 0.0 0.25 1.0000\n Sr Sr2 1.0 0.822771 0.0 0.75 1.0000\n Cu Cu1 1.0 0.611756 0.4999999999999998 0.75 1.0000\n Cu Cu2 1.0 0.388244 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.850299 0.6089709999999997 0.483343 1.0000\n H H2 1.0 0.4181 0.277906 0.621177 1.0000\n H H3 1.0 0.850299 0.3910289999999999 0.016657 1.0000\n H H4 1.0 0.149701 0.6089709999999997 0.9833429999999996 1.0000\n H H5 1.0 0.5819 0.7220939999999997 0.378823 1.0000\n H H6 1.0 0.149701 0.3910289999999999 0.516657 1.0000\n H H7 1.0 0.4181 0.7220939999999997 0.878823 1.0000\n H H8 1.0 0.5819 0.277906 0.121177 1.0000\n C C1 1.0 0.4548809999999999 0.691147 0.741318 1.0000\n C C2 1.0 0.4548809999999999 0.3088529999999998 0.7586819999999996 1.0000\n C C3 1.0 0.630048 0.794255 0.107079 1.0000\n C C4 1.0 0.369952 0.794255 0.6070789999999999 1.0000\n C C5 1.0 0.630048 0.20574499999999993 0.392921 1.0000\n C C6 1.0 0.545119 0.3088529999999998 0.258682 1.0000\n C C7 1.0 0.369952 0.20574499999999993 0.892921 1.0000\n C C8 1.0 0.545119 0.6911469999999997 0.241318 1.0000\n O O1 1.0 0.8924379999999998 0.679901 0.580993 1.0000\n O O2 1.0 0.10756199999999998 0.679901 0.08099299999999998 1.0000\n O O3 1.0 0.8924379999999998 0.32009899999999997 0.919007 1.0000\n O O4 1.0 0.3450309999999999 0.063955 0.982208 1.0000\n O O5 1.0 0.6549689999999999 0.936045 0.017792 1.0000\n O O6 1.0 0.701452 0.637643 0.12481599999999995 1.0000\n O O7 1.0 0.24305799999999997 0.6948569999999998 0.202063 1.0000\n O O8 1.0 0.10756199999999998 0.320099 0.419007 1.0000\n O O9 1.0 0.6549689999999999 0.063955 0.482208 1.0000\n O O10 1.0 0.3450309999999999 0.936045 0.517792 1.0000\n O O11 1.0 0.701452 0.3623569999999998 0.375184 1.0000\n O O12 1.0 0.7569419999999998 0.6948569999999996 0.702063 1.0000\n O O13 1.0 0.298548 0.637643 0.624816 1.0000\n O O14 1.0 0.7569419999999998 0.305143 0.7979369999999997 1.0000\n O O15 1.0 0.298548 0.36235699999999965 0.875184 1.0000\n O O16 1.0 0.24305799999999997 0.305143 0.297937 1.0000\n Bh Bh1 1.0 0.369560448 0.4570485199999997 0.6926305919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b3c7dc2-760d-47b0-9700-ba7af5c2396e", "mp_id": "mp-768946", "action_prompt": "Insert a Lv atom in the line between atoms at indices 27 and 28, and the inserted atom must be 3.38 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16\n_chemical_formula_sum \"Li8 Cr6 Co2 O16\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr6Co2O16Lv\n_chemical_formula_sum \"Li8 Cr6 Co2 O16 Lv1\"\n_cell_length_a 5.08422505\n_cell_length_b 10.24775626\n_cell_length_c 5.87238314\n_cell_angle_alpha 73.37294484\n_cell_angle_beta 90.01373118\n_cell_angle_gamma 80.49168511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.008669000000000033 0.49876899999999996 0.99784 1.0000\n Li Li2 1.0 0.008665000000000015 0.998682 0.9978420000000001 1.0000\n Li Li3 1.0 0.49135100000000004 0.0012359999999999986 0.7521500000000001 1.0000\n Li Li4 1.0 0.491355 0.501324 0.752146 1.0000\n Li Li5 1.0 0.5003340000000001 0.003594999999999995 0.24534300000000003 1.0000\n Li Li6 1.0 0.5002850000000001 0.503633 0.245286 1.0000\n Li Li7 1.0 0.9996860000000002 0.49640499999999993 0.504675 1.0000\n Li Li8 1.0 0.999737 0.9963659999999999 0.504732 1.0000\n Cr Cr1 1.0 0.2499880000000001 0.7499990000000001 0.374998 1.0000\n Cr Cr2 1.0 0.7505060000000003 0.7498149999999998 0.12224400000000002 1.0000\n Cr Cr3 1.0 0.749482 0.7501910000000002 0.627759 1.0000\n Cr Cr4 1.0 0.249991 0.24999499999999997 0.374999 1.0000\n Cr Cr5 1.0 0.7505360000000001 0.24980299999999997 0.12231 1.0000\n Cr Cr6 1.0 0.7494920000000002 0.250198 0.627687 1.0000\n Co Co1 1.0 0.250001 0.249999 0.8749990000000001 1.0000\n Co Co2 1.0 0.25000100000000003 0.749999 0.8749990000000001 1.0000\n O O1 1.0 0.12493500000000003 0.138203 0.174649 1.0000\n O O2 1.0 0.12493400000000006 0.6383389999999999 0.174485 1.0000\n O O3 1.0 0.375056 0.361795 0.575352 1.0000\n O O4 1.0 0.3750550000000001 0.86166 0.575512 1.0000\n O O5 1.0 0.37637200000000004 0.361038 0.063377 1.0000\n O O6 1.0 0.37634000000000006 0.8609269999999999 0.063335 1.0000\n O O7 1.0 0.12361400000000002 0.138959 0.686622 1.0000\n O O8 1.0 0.12365100000000007 0.6390689999999999 0.686665 1.0000\n O O9 1.0 0.622317 0.136228 0.432031 1.0000\n O O10 1.0 0.622305 0.636305 0.43199 1.0000\n O O11 1.0 0.8776670000000001 0.36377400000000004 0.317967 1.0000\n O O12 1.0 0.8776780000000001 0.863699 0.318008 1.0000\n O O13 1.0 0.611748 0.13829200000000003 0.930548 1.0000\n O O14 1.0 0.6115840000000001 0.6384289999999999 0.930487 1.0000\n O O15 1.0 0.888252 0.3617039999999999 0.819451 1.0000\n O O16 1.0 0.888413 0.861571 0.8195110000000001 1.0000\n Lv Lv1 1.0 0.7596050799999999 0.5416182920000001 0.5899757600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e88484e-69c0-44f8-8001-3486d8fb2a71", "mp_id": "mp-1233765", "action_prompt": "Insert a Sg atom in the line between atoms at indices 6 and 20, and the inserted atom must be 0.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgH20Br4N4O4\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgH20Br4N4O4Sg\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4 Sg1\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n Sg Sg1 1.0 0.6285395041900005 0.5760312611699999 0.9207692207100003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdd9cd6a-0526-41d2-ad7b-e108b83b8d69", "mp_id": "mp-1638898", "action_prompt": "Insert a Es atom in the line between atoms at indices 19 and 14, and the inserted atom must be 2.19 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe2P2H2O10\n_chemical_formula_sum \"Li4 Fe2 P2 H2 O10\"\n_cell_length_a 5.43196326\n_cell_length_b 5.52898179\n_cell_length_c 7.60347552\n_cell_angle_alpha 108.45345149000002\n_cell_angle_beta 110.28523021999999\n_cell_angle_gamma 93.825206\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.513809 0.137374 0.842813 1.0000\n Li Li2 1.0 0.769951 0.393325 0.699935 1.0000\n Li Li3 1.0 0.22950399999999999 0.6060179999999998 0.299397 1.0000\n Li Li4 1.0 0.487016 0.86304 0.157936 1.0000\n Fe Fe1 1.0 0.0003429999999999377 0.0003379999999999623 0.5002809999999999 1.0000\n Fe Fe2 1.0 4.9999999999946395e-05 0.9997409999999999 0.999811 1.0000\n P P1 1.0 0.6714839999999999 0.37589699999999987 0.243081 1.0000\n P P2 1.0 0.328348 0.624276 0.756937 1.0000\n H H1 1.0 0.314959 0.09470799999999999 0.365926 1.0000\n H H2 1.0 0.685212 0.9050509999999999 0.633875 1.0000\n O O1 1.0 0.8261929999999998 0.057601999999999993 0.72744 1.0000\n O O2 1.0 0.7365169999999999 0.24195299999999992 0.40323899999999996 1.0000\n O O3 1.0 0.35285899999999987 0.3367579999999999 0.6620629999999998 1.0000\n O O4 1.0 0.39464299999999997 0.227065 0.074563 1.0000\n O O5 1.0 0.8842369999999998 0.358546 0.149139 1.0000\n O O6 1.0 0.115058 0.641027 0.850353 1.0000\n O O7 1.0 0.6047919999999998 0.7737989999999999 0.9258279999999998 1.0000\n O O8 1.0 0.647726 0.6634939999999999 0.338309 1.0000\n O O9 1.0 0.26345 0.757781 0.596607 1.0000\n O O10 1.0 0.173851 0.9422029999999999 0.272472 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe2P2H2O10Es\n_chemical_formula_sum \"Li4 Fe2 P2 H2 O10 Es1\"\n_cell_length_a 5.43196326\n_cell_length_b 5.52898179\n_cell_length_c 7.60347552\n_cell_angle_alpha 108.45345149000002\n_cell_angle_beta 110.28523021999999\n_cell_angle_gamma 93.825206\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.513809 0.137374 0.842813 1.0000\n Li Li2 1.0 0.769951 0.393325 0.699935 1.0000\n Li Li3 1.0 0.22950399999999999 0.6060179999999998 0.299397 1.0000\n Li Li4 1.0 0.487016 0.86304 0.157936 1.0000\n Fe Fe1 1.0 0.0003429999999999377 0.0003379999999999623 0.5002809999999999 1.0000\n Fe Fe2 1.0 4.9999999999946395e-05 0.9997409999999999 0.999811 1.0000\n P P1 1.0 0.6714839999999999 0.37589699999999987 0.243081 1.0000\n P P2 1.0 0.328348 0.624276 0.756937 1.0000\n H H1 1.0 0.314959 0.09470799999999999 0.365926 1.0000\n H H2 1.0 0.685212 0.9050509999999999 0.633875 1.0000\n O O1 1.0 0.8261929999999998 0.057601999999999993 0.72744 1.0000\n O O2 1.0 0.7365169999999999 0.24195299999999992 0.40323899999999996 1.0000\n O O3 1.0 0.35285899999999987 0.3367579999999999 0.6620629999999998 1.0000\n O O4 1.0 0.39464299999999997 0.227065 0.074563 1.0000\n O O5 1.0 0.8842369999999998 0.358546 0.149139 1.0000\n O O6 1.0 0.115058 0.641027 0.850353 1.0000\n O O7 1.0 0.6047919999999998 0.7737989999999999 0.9258279999999998 1.0000\n O O8 1.0 0.647726 0.6634939999999999 0.338309 1.0000\n O O9 1.0 0.26345 0.757781 0.596607 1.0000\n O O10 1.0 0.173851 0.9422029999999999 0.272472 1.0000\n Es Es1 1.0 0.46510925999999986 0.7029036299999999 0.22190547 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "425913c0-5eec-42d4-81c0-652a40ef5668", "mp_id": "mp-1522800", "action_prompt": "Insert a Se atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.64 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaEuHfWO6\n_chemical_formula_sum \"Ca1 Eu1 Hf1 W1 O6\"\n_cell_length_a 5.79275101\n_cell_length_b 5.792751009999999\n_cell_length_c 5.792751009999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000003 0.75 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7499413500000002 0.25005865 0.25005865 1.0000\n O O2 1.0 0.25005864999999994 0.7499413499999998 0.74994135 1.0000\n O O3 1.0 0.7499413499999998 0.25005865 0.74994135 1.0000\n O O4 1.0 0.25005864999999994 0.7499413500000001 0.25005865 1.0000\n O O5 1.0 0.7499413500000006 0.7499413500000001 0.25005865 1.0000\n O O6 1.0 0.25005864999999994 0.25005865 0.74994135 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaEuHfWO6Se\n_chemical_formula_sum \"Ca1 Eu1 Hf1 W1 O6 Se1\"\n_cell_length_a 5.79275101\n_cell_length_b 5.792751009999999\n_cell_length_c 5.792751009999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000003 0.75 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7499413500000002 0.25005865 0.25005865 1.0000\n O O2 1.0 0.25005864999999994 0.7499413499999998 0.74994135 1.0000\n O O3 1.0 0.7499413499999998 0.25005865 0.74994135 1.0000\n O O4 1.0 0.25005864999999994 0.7499413500000001 0.25005865 1.0000\n O O5 1.0 0.7499413500000006 0.7499413500000001 0.25005865 1.0000\n O O6 1.0 0.25005864999999994 0.25005865 0.74994135 1.0000\n Se Se1 1.0 0.4505116127000001 0.5494883873 0.5494883872999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e14d790-fdb4-4737-9950-a8df22751314", "mp_id": "mp-696283", "action_prompt": "Insert a La atom in the line between atoms at indices 8 and 4, and the inserted atom must be 3.18 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8S8N12O2\n_chemical_formula_sum \"H8 S8 N12 O2\"\n_cell_length_a 9.61511318\n_cell_length_b 9.61511318\n_cell_length_c 7.09981812\n_cell_angle_alpha 75.06927197\n_cell_angle_beta 75.06927197\n_cell_angle_gamma 38.50693212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.20461299999999996 0.204613 0.125811 1.0000\n H H2 1.0 0.795387 0.7953870000000002 0.874189 1.0000\n H H3 1.0 0.996949 0.26021 0.265754 1.0000\n H H4 1.0 0.26021 0.9969490000000001 0.265754 1.0000\n H H5 1.0 0.0030509999999998464 0.7397900000000001 0.734246 1.0000\n H H6 1.0 0.73979 0.0030510000000000003 0.734246 1.0000\n H H7 1.0 0.12265199999999998 0.122652 0.05884000000000002 1.0000\n H H8 1.0 0.8773479999999999 0.8773480000000001 0.94116 1.0000\n S S1 1.0 0.352608 0.35260800000000003 0.12709 1.0000\n S S2 1.0 0.647392 0.647392 0.8729100000000001 1.0000\n S S3 1.0 0.23628300000000005 0.662638 0.284447 1.0000\n S S4 1.0 0.662638 0.23628300000000005 0.284447 1.0000\n S S5 1.0 0.7637170000000001 0.337362 0.715553 1.0000\n S S6 1.0 0.3373619999999999 0.7637170000000001 0.715553 1.0000\n S S7 1.0 0.32604000000000005 0.32604 0.525644 1.0000\n S S8 1.0 0.67396 0.6739600000000001 0.474356 1.0000\n N N1 1.0 0.20650000000000004 0.610417 0.10491900000000003 1.0000\n N N2 1.0 0.6104170000000001 0.20650000000000004 0.10491900000000003 1.0000\n N N3 1.0 0.7935000000000001 0.389583 0.8950810000000001 1.0000\n N N4 1.0 0.389583 0.7935 0.8950810000000001 1.0000\n N N5 1.0 0.1873289999999999 0.588573 0.4970420000000001 1.0000\n N N6 1.0 0.588573 0.187329 0.4970420000000001 1.0000\n N N7 1.0 0.8126710000000001 0.41142699999999993 0.502958 1.0000\n N N8 1.0 0.411427 0.8126710000000001 0.502958 1.0000\n N N9 1.0 0.289987 0.289987 0.334588 1.0000\n N N10 1.0 0.7100129999999998 0.710013 0.6654120000000001 1.0000\n N N11 1.0 0.145672 0.14567200000000002 0.176719 1.0000\n N N12 1.0 0.8543279999999998 0.854328 0.823281 1.0000\n O O1 1.0 0.31321 0.31321 0.97504 1.0000\n O O2 1.0 0.6867900000000003 0.68679 0.024960000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8S8N12O2La\n_chemical_formula_sum \"H8 S8 N12 O2 La1\"\n_cell_length_a 9.61511318\n_cell_length_b 9.61511318\n_cell_length_c 7.09981812\n_cell_angle_alpha 75.06927197\n_cell_angle_beta 75.06927197\n_cell_angle_gamma 38.50693212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.20461299999999996 0.204613 0.125811 1.0000\n H H2 1.0 0.795387 0.7953870000000002 0.874189 1.0000\n H H3 1.0 0.996949 0.26021 0.265754 1.0000\n H H4 1.0 0.26021 0.9969490000000001 0.265754 1.0000\n H H5 1.0 0.0030509999999998464 0.7397900000000001 0.734246 1.0000\n H H6 1.0 0.73979 0.0030510000000000003 0.734246 1.0000\n H H7 1.0 0.12265199999999998 0.122652 0.05884000000000002 1.0000\n H H8 1.0 0.8773479999999999 0.8773480000000001 0.94116 1.0000\n S S1 1.0 0.352608 0.35260800000000003 0.12709 1.0000\n S S2 1.0 0.647392 0.647392 0.8729100000000001 1.0000\n S S3 1.0 0.23628300000000005 0.662638 0.284447 1.0000\n S S4 1.0 0.662638 0.23628300000000005 0.284447 1.0000\n S S5 1.0 0.7637170000000001 0.337362 0.715553 1.0000\n S S6 1.0 0.3373619999999999 0.7637170000000001 0.715553 1.0000\n S S7 1.0 0.32604000000000005 0.32604 0.525644 1.0000\n S S8 1.0 0.67396 0.6739600000000001 0.474356 1.0000\n N N1 1.0 0.20650000000000004 0.610417 0.10491900000000003 1.0000\n N N2 1.0 0.6104170000000001 0.20650000000000004 0.10491900000000003 1.0000\n N N3 1.0 0.7935000000000001 0.389583 0.8950810000000001 1.0000\n N N4 1.0 0.389583 0.7935 0.8950810000000001 1.0000\n N N5 1.0 0.1873289999999999 0.588573 0.4970420000000001 1.0000\n N N6 1.0 0.588573 0.187329 0.4970420000000001 1.0000\n N N7 1.0 0.8126710000000001 0.41142699999999993 0.502958 1.0000\n N N8 1.0 0.411427 0.8126710000000001 0.502958 1.0000\n N N9 1.0 0.289987 0.289987 0.334588 1.0000\n N N10 1.0 0.7100129999999998 0.710013 0.6654120000000001 1.0000\n N N11 1.0 0.145672 0.14567200000000002 0.176719 1.0000\n N N12 1.0 0.8543279999999998 0.854328 0.823281 1.0000\n O O1 1.0 0.31321 0.31321 0.97504 1.0000\n O O2 1.0 0.6867900000000003 0.68679 0.024960000000000003 1.0000\n La La1 1.0 0.129940191 0.5992429340000001 0.513848372 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38131085-4efb-4264-b12d-baf17b21b7cb", "mp_id": "mp-2898998", "action_prompt": "Insert a Cn atom in the line between atoms at indices 12 and 13, and the inserted atom must be 9.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mn4O8\n_chemical_formula_sum \"Ca2 Mn4 O8\"\n_cell_length_a 6.76146264\n_cell_length_b 6.76146264\n_cell_length_c 10.40359285\n_cell_angle_alpha 56.1154693\n_cell_angle_beta 56.115469299999994\n_cell_angle_gamma 24.612645530000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6252181100000003 0.6252181099999999 0.83092298 1.0000\n Ca Ca2 1.0 0.3747818900000002 0.37478189 0.16907702 1.0000\n Mn Mn1 1.0 0.37319095000000035 0.37319095 0.87024416 1.0000\n Mn Mn2 1.0 0.86060098 0.86060098 0.48533659 1.0000\n Mn Mn3 1.0 0.13939901999999996 0.13939902000000004 0.51466341 1.0000\n Mn Mn4 1.0 0.62680905 0.62680905 0.12975584 1.0000\n O O1 1.0 0.2127963299999999 0.21279633000000006 0.14463028 1.0000\n O O2 1.0 0.5385213500000001 0.53852135 0.64157118 1.0000\n O O3 1.0 0.46147864999999993 0.46147865 0.35842882 1.0000\n O O4 1.0 0.7872036700000002 0.7872036699999999 0.8553697200000002 1.0000\n O O5 1.0 0.9461786500000001 0.94617865 0.92625292 1.0000\n O O6 1.0 0.2488497399999999 0.24884974000000007 0.62085321 1.0000\n O O7 1.0 0.05382134999999996 0.053821350000000025 0.07374708 1.0000\n O O8 1.0 0.7511502599999997 0.7511502600000002 0.37914679 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mn4O8Cn\n_chemical_formula_sum \"Ca2 Mn4 O8 Cn1\"\n_cell_length_a 6.76146264\n_cell_length_b 6.76146264\n_cell_length_c 10.40359285\n_cell_angle_alpha 56.1154693\n_cell_angle_beta 56.115469299999994\n_cell_angle_gamma 24.612645530000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6252181100000003 0.6252181099999999 0.83092298 1.0000\n Ca Ca2 1.0 0.3747818900000002 0.37478189 0.16907702 1.0000\n Mn Mn1 1.0 0.37319095000000035 0.37319095 0.87024416 1.0000\n Mn Mn2 1.0 0.86060098 0.86060098 0.48533659 1.0000\n Mn Mn3 1.0 0.13939901999999996 0.13939902000000004 0.51466341 1.0000\n Mn Mn4 1.0 0.62680905 0.62680905 0.12975584 1.0000\n O O1 1.0 0.2127963299999999 0.21279633000000006 0.14463028 1.0000\n O O2 1.0 0.5385213500000001 0.53852135 0.64157118 1.0000\n O O3 1.0 0.46147864999999993 0.46147865 0.35842882 1.0000\n O O4 1.0 0.7872036700000002 0.7872036699999999 0.8553697200000002 1.0000\n O O5 1.0 0.9461786500000001 0.94617865 0.92625292 1.0000\n O O6 1.0 0.2488497399999999 0.24884974000000007 0.62085321 1.0000\n O O7 1.0 0.05382134999999996 0.053821350000000025 0.07374708 1.0000\n O O8 1.0 0.7511502599999997 0.7511502600000002 0.37914679 1.0000\n Cn Cn1 1.0 0.6514322258699999 0.6514322258700002 0.33547463147 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "806ec445-ec1b-468f-8596-c065d55fff07", "mp_id": "mp-1200470", "action_prompt": "Insert a Tm atom in the line between atoms at indices 23 and 8, and the inserted atom must be 0.76 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Co8Sn26\n_chemical_formula_sum \"Ca6 Co8 Sn26\"\n_cell_length_a 9.639199\n_cell_length_b 9.639199\n_cell_length_c 9.639199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.0 0.7500000000000002 1.0000\n Ca Ca2 1.0 0.0 0.25 0.49999999999999994 1.0000\n Ca Ca3 1.0 0.7500000000000002 0.49999999999999994 0.0 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.0 0.25 1.0000\n Ca Ca5 1.0 0.0 0.7500000000000002 0.49999999999999994 1.0000\n Ca Ca6 1.0 0.25 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.7500000000000002 0.25 0.7500000000000002 1.0000\n Co Co2 1.0 0.25 0.7500000000000002 0.25 1.0000\n Co Co3 1.0 0.7500000000000002 0.7500000000000002 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.7500000000000002 1.0000\n Co Co5 1.0 0.25 0.7500000000000002 0.7500000000000002 1.0000\n Co Co6 1.0 0.7500000000000002 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.7500000000000002 0.7500000000000002 0.7500000000000002 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Sn Sn3 1.0 0.657431 0.19864700000000005 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.801353 0.49999999999999994 0.657431 1.0000\n Sn Sn5 1.0 0.49999999999999994 0.342569 0.801353 1.0000\n Sn Sn6 1.0 0.342569 0.801353 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.19864700000000005 0.49999999999999994 0.342569 1.0000\n Sn Sn8 1.0 0.49999999999999994 0.657431 0.19864700000000005 1.0000\n Sn Sn9 1.0 0.657431 0.801353 0.49999999999999994 1.0000\n Sn Sn10 1.0 0.801353 0.49999999999999994 0.342569 1.0000\n Sn Sn11 1.0 0.342569 0.19864700000000005 0.49999999999999994 1.0000\n Sn Sn12 1.0 0.19864700000000005 0.49999999999999994 0.657431 1.0000\n Sn Sn13 1.0 0.49999999999999994 0.657431 0.801353 1.0000\n Sn Sn14 1.0 0.49999999999999994 0.342569 0.19864700000000005 1.0000\n Sn Sn15 1.0 0.157431 0.0 0.698647 1.0000\n Sn Sn16 1.0 0.301353 0.157431 0.0 1.0000\n Sn Sn17 1.0 0.0 0.301353 0.8425690000000001 1.0000\n Sn Sn18 1.0 0.8425690000000001 0.0 0.301353 1.0000\n Sn Sn19 1.0 0.698647 0.8425690000000001 0.0 1.0000\n Sn Sn20 1.0 0.0 0.698647 0.157431 1.0000\n Sn Sn21 1.0 0.157431 0.0 0.301353 1.0000\n Sn Sn22 1.0 0.301353 0.8425690000000001 0.0 1.0000\n Sn Sn23 1.0 0.8425690000000001 0.0 0.698647 1.0000\n Sn Sn24 1.0 0.698647 0.157431 0.0 1.0000\n Sn Sn25 1.0 0.0 0.301353 0.157431 1.0000\n Sn Sn26 1.0 0.0 0.698647 0.8425690000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Co8Sn26Tm\n_chemical_formula_sum \"Ca6 Co8 Sn26 Tm1\"\n_cell_length_a 9.639199\n_cell_length_b 9.639199\n_cell_length_c 9.639199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.0 0.7500000000000002 1.0000\n Ca Ca2 1.0 0.0 0.25 0.49999999999999994 1.0000\n Ca Ca3 1.0 0.7500000000000002 0.49999999999999994 0.0 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.0 0.25 1.0000\n Ca Ca5 1.0 0.0 0.7500000000000002 0.49999999999999994 1.0000\n Ca Ca6 1.0 0.25 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.7500000000000002 0.25 0.7500000000000002 1.0000\n Co Co2 1.0 0.25 0.7500000000000002 0.25 1.0000\n Co Co3 1.0 0.7500000000000002 0.7500000000000002 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.7500000000000002 1.0000\n Co Co5 1.0 0.25 0.7500000000000002 0.7500000000000002 1.0000\n Co Co6 1.0 0.7500000000000002 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.7500000000000002 0.7500000000000002 0.7500000000000002 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Sn Sn3 1.0 0.657431 0.19864700000000005 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.801353 0.49999999999999994 0.657431 1.0000\n Sn Sn5 1.0 0.49999999999999994 0.342569 0.801353 1.0000\n Sn Sn6 1.0 0.342569 0.801353 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.19864700000000005 0.49999999999999994 0.342569 1.0000\n Sn Sn8 1.0 0.49999999999999994 0.657431 0.19864700000000005 1.0000\n Sn Sn9 1.0 0.657431 0.801353 0.49999999999999994 1.0000\n Sn Sn10 1.0 0.801353 0.49999999999999994 0.342569 1.0000\n Sn Sn11 1.0 0.342569 0.19864700000000005 0.49999999999999994 1.0000\n Sn Sn12 1.0 0.19864700000000005 0.49999999999999994 0.657431 1.0000\n Sn Sn13 1.0 0.49999999999999994 0.657431 0.801353 1.0000\n Sn Sn14 1.0 0.49999999999999994 0.342569 0.19864700000000005 1.0000\n Sn Sn15 1.0 0.157431 0.0 0.698647 1.0000\n Sn Sn16 1.0 0.301353 0.157431 0.0 1.0000\n Sn Sn17 1.0 0.0 0.301353 0.8425690000000001 1.0000\n Sn Sn18 1.0 0.8425690000000001 0.0 0.301353 1.0000\n Sn Sn19 1.0 0.698647 0.8425690000000001 0.0 1.0000\n Sn Sn20 1.0 0.0 0.698647 0.157431 1.0000\n Sn Sn21 1.0 0.157431 0.0 0.301353 1.0000\n Sn Sn22 1.0 0.301353 0.8425690000000001 0.0 1.0000\n Sn Sn23 1.0 0.8425690000000001 0.0 0.698647 1.0000\n Sn Sn24 1.0 0.698647 0.157431 0.0 1.0000\n Sn Sn25 1.0 0.0 0.301353 0.157431 1.0000\n Sn Sn26 1.0 0.0 0.698647 0.8425690000000001 1.0000\n Tm Tm1 1.0 0.786357924 0.5730000000000001 0.315538852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70715e5c-b666-4908-9aca-b60905563781", "mp_id": "mp-1208510", "action_prompt": "Insert a Pr atom in the line between atoms at indices 8 and 13, and the inserted atom must be 4.17 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2YFe3O8\n_chemical_formula_sum \"Sr2 Y1 Fe3 O8\"\n_cell_length_a 3.90931\n_cell_length_b 3.90931\n_cell_length_c 11.948726\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.49999999999999994 0.151324 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.49999999999999994 0.848676 1.0000\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.3360370000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.663963 1.0000\n Fe Fe3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.180072 1.0000\n O O2 1.0 0.0 0.0 0.819928 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.3820760000000001 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.617924 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.3820760000000001 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.617924 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2YFe3O8Pr\n_chemical_formula_sum \"Sr2 Y1 Fe3 O8 Pr1\"\n_cell_length_a 3.90931\n_cell_length_b 3.90931\n_cell_length_c 11.948726\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.49999999999999994 0.151324 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.49999999999999994 0.848676 1.0000\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.3360370000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.663963 1.0000\n Fe Fe3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.180072 1.0000\n O O2 1.0 0.0 0.0 0.819928 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.3820760000000001 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.617924 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.3820760000000001 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.617924 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.0 0.0 1.0000\n Pr Pr1 1.0 0.39099999999999996 0.10899999999999999 0.08329256800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53dd1a2c-1ab0-448b-8afd-7b7dfadd77d0", "mp_id": "mp-1195087", "action_prompt": "Insert a Eu atom in the line between atoms at indices 11 and 14, and the inserted atom must be 1.30 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl16Pb4Se12\n_chemical_formula_sum \"Tl16 Pb4 Se12\"\n_cell_length_a 8.55506407\n_cell_length_b 8.55506407\n_cell_length_c 13.07682448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32844518 0.38270237 0.40378668999999995 1.0000\n Tl Tl2 1.0 0.67155482 0.38270237 0.90378669 1.0000\n Tl Tl3 1.0 0.32844518 0.61729763 0.90378669 1.0000\n Tl Tl4 1.0 0.67155482 0.61729763 0.40378668999999995 1.0000\n Tl Tl5 1.0 0.88270237 0.8284451799999997 0.90378669 1.0000\n Tl Tl6 1.0 0.11729762999999999 0.8284451799999997 0.40378668999999995 1.0000\n Tl Tl7 1.0 0.88270237 0.17155482 0.40378668999999995 1.0000\n Tl Tl8 1.0 0.11729762999999999 0.17155482 0.90378669 1.0000\n Tl Tl9 1.0 0.17155482 0.11729762999999999 0.59621331 1.0000\n Tl Tl10 1.0 0.8284451799999997 0.11729762999999999 0.09621330999999998 1.0000\n Tl Tl11 1.0 0.17155482 0.88270237 0.09621330999999998 1.0000\n Tl Tl12 1.0 0.8284451799999997 0.88270237 0.59621331 1.0000\n Tl Tl13 1.0 0.61729763 0.67155482 0.09621330999999998 1.0000\n Tl Tl14 1.0 0.38270237 0.67155482 0.59621331 1.0000\n Tl Tl15 1.0 0.61729763 0.32844518 0.59621331 1.0000\n Tl Tl16 1.0 0.38270237 0.32844518 0.09621330999999998 1.0000\n Pb Pb1 1.0 0.0 0.4999999999999999 0.21130196999999995 1.0000\n Pb Pb2 1.0 0.0 0.4999999999999999 0.7113019699999998 1.0000\n Pb Pb3 1.0 0.4999999999999999 0.0 0.7886980299999997 1.0000\n Pb Pb4 1.0 0.4999999999999999 0.0 0.28869803 1.0000\n Se Se1 1.0 0.0 0.4999999999999999 0.49545333999999985 1.0000\n Se Se2 1.0 0.0 0.4999999999999999 0.99545334 1.0000\n Se Se3 1.0 0.4999999999999999 0.0 0.50454666 1.0000\n Se Se4 1.0 0.4999999999999999 0.0 0.00454666 1.0000\n Se Se5 1.0 0.32793164 0.67206836 0.24999999999999992 1.0000\n Se Se6 1.0 0.67206836 0.67206836 0.75 1.0000\n Se Se7 1.0 0.32793164 0.32793164 0.75 1.0000\n Se Se8 1.0 0.67206836 0.32793164 0.24999999999999992 1.0000\n Se Se9 1.0 0.17206836 0.82793164 0.75 1.0000\n Se Se10 1.0 0.82793164 0.82793164 0.24999999999999992 1.0000\n Se Se11 1.0 0.17206836 0.17206836 0.24999999999999992 1.0000\n Se Se12 1.0 0.82793164 0.17206836 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl16Pb4Se12Eu\n_chemical_formula_sum \"Tl16 Pb4 Se12 Eu1\"\n_cell_length_a 8.55506407\n_cell_length_b 8.55506407\n_cell_length_c 13.07682448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32844518 0.38270237 0.40378668999999995 1.0000\n Tl Tl2 1.0 0.67155482 0.38270237 0.90378669 1.0000\n Tl Tl3 1.0 0.32844518 0.61729763 0.90378669 1.0000\n Tl Tl4 1.0 0.67155482 0.61729763 0.40378668999999995 1.0000\n Tl Tl5 1.0 0.88270237 0.8284451799999997 0.90378669 1.0000\n Tl Tl6 1.0 0.11729762999999999 0.8284451799999997 0.40378668999999995 1.0000\n Tl Tl7 1.0 0.88270237 0.17155482 0.40378668999999995 1.0000\n Tl Tl8 1.0 0.11729762999999999 0.17155482 0.90378669 1.0000\n Tl Tl9 1.0 0.17155482 0.11729762999999999 0.59621331 1.0000\n Tl Tl10 1.0 0.8284451799999997 0.11729762999999999 0.09621330999999998 1.0000\n Tl Tl11 1.0 0.17155482 0.88270237 0.09621330999999998 1.0000\n Tl Tl12 1.0 0.8284451799999997 0.88270237 0.59621331 1.0000\n Tl Tl13 1.0 0.61729763 0.67155482 0.09621330999999998 1.0000\n Tl Tl14 1.0 0.38270237 0.67155482 0.59621331 1.0000\n Tl Tl15 1.0 0.61729763 0.32844518 0.59621331 1.0000\n Tl Tl16 1.0 0.38270237 0.32844518 0.09621330999999998 1.0000\n Pb Pb1 1.0 0.0 0.4999999999999999 0.21130196999999995 1.0000\n Pb Pb2 1.0 0.0 0.4999999999999999 0.7113019699999998 1.0000\n Pb Pb3 1.0 0.4999999999999999 0.0 0.7886980299999997 1.0000\n Pb Pb4 1.0 0.4999999999999999 0.0 0.28869803 1.0000\n Se Se1 1.0 0.0 0.4999999999999999 0.49545333999999985 1.0000\n Se Se2 1.0 0.0 0.4999999999999999 0.99545334 1.0000\n Se Se3 1.0 0.4999999999999999 0.0 0.50454666 1.0000\n Se Se4 1.0 0.4999999999999999 0.0 0.00454666 1.0000\n Se Se5 1.0 0.32793164 0.67206836 0.24999999999999992 1.0000\n Se Se6 1.0 0.67206836 0.67206836 0.75 1.0000\n Se Se7 1.0 0.32793164 0.32793164 0.75 1.0000\n Se Se8 1.0 0.67206836 0.32793164 0.24999999999999992 1.0000\n Se Se9 1.0 0.17206836 0.82793164 0.75 1.0000\n Se Se10 1.0 0.82793164 0.82793164 0.24999999999999992 1.0000\n Se Se11 1.0 0.17206836 0.17206836 0.24999999999999992 1.0000\n Se Se12 1.0 0.82793164 0.17206836 0.75 1.0000\n Eu Eu1 1.0 0.7743914071999999 0.7408125293599999 0.59621331 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "090a8a9d-feb2-4ba2-b881-00fc6c8526c6", "mp_id": "mp-5861", "action_prompt": "Insert a Sb atom in the line between atoms at indices 3 and 29, and the inserted atom must be 3.43 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm8Fe56B4\n_chemical_formula_sum \"Tm8 Fe56 B4\"\n_cell_length_a 8.709902\n_cell_length_b 8.709902\n_cell_length_c 11.818414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.8564360000000003 0.143564 0.0 1.0000\n Tm Tm2 1.0 0.356436 0.356436 0.49999999999999994 1.0000\n Tm Tm3 1.0 0.643564 0.643564 0.49999999999999994 1.0000\n Tm Tm4 1.0 0.143564 0.8564360000000003 0.0 1.0000\n Tm Tm5 1.0 0.733481 0.733481 0.0 1.0000\n Tm Tm6 1.0 0.7665190000000003 0.23348100000000002 0.49999999999999994 1.0000\n Tm Tm7 1.0 0.23348100000000002 0.7665190000000003 0.49999999999999994 1.0000\n Tm Tm8 1.0 0.266519 0.266519 0.0 1.0000\n Fe Fe1 1.0 0.35830800000000007 0.037213000000000024 0.174104 1.0000\n Fe Fe2 1.0 0.641692 0.962787 0.174104 1.0000\n Fe Fe3 1.0 0.037213000000000024 0.35830800000000007 0.825896 1.0000\n Fe Fe4 1.0 0.5372130000000002 0.141692 0.674104 1.0000\n Fe Fe5 1.0 0.46278700000000006 0.8583080000000001 0.674104 1.0000\n Fe Fe6 1.0 0.141692 0.5372130000000002 0.325896 1.0000\n Fe Fe7 1.0 0.8583080000000001 0.46278700000000006 0.325896 1.0000\n Fe Fe8 1.0 0.962787 0.641692 0.825896 1.0000\n Fe Fe9 1.0 0.641692 0.962787 0.825896 1.0000\n Fe Fe10 1.0 0.35830800000000007 0.037213000000000024 0.825896 1.0000\n Fe Fe11 1.0 0.962787 0.641692 0.174104 1.0000\n Fe Fe12 1.0 0.46278700000000006 0.8583080000000001 0.325896 1.0000\n Fe Fe13 1.0 0.5372130000000002 0.141692 0.325896 1.0000\n Fe Fe14 1.0 0.8583080000000001 0.46278700000000006 0.674104 1.0000\n Fe Fe15 1.0 0.141692 0.5372130000000002 0.674104 1.0000\n Fe Fe16 1.0 0.037213000000000024 0.35830800000000007 0.174104 1.0000\n Fe Fe17 1.0 0.565878 0.224345 0.12583 1.0000\n Fe Fe18 1.0 0.434122 0.775655 0.12583 1.0000\n Fe Fe19 1.0 0.224345 0.565878 0.87417 1.0000\n Fe Fe20 1.0 0.724345 0.934122 0.62583 1.0000\n Fe Fe21 1.0 0.275655 0.06587800000000002 0.62583 1.0000\n Fe Fe22 1.0 0.934122 0.724345 0.37417000000000006 1.0000\n Fe Fe23 1.0 0.06587800000000002 0.275655 0.37417000000000006 1.0000\n Fe Fe24 1.0 0.775655 0.434122 0.87417 1.0000\n Fe Fe25 1.0 0.434122 0.775655 0.87417 1.0000\n Fe Fe26 1.0 0.565878 0.224345 0.87417 1.0000\n Fe Fe27 1.0 0.775655 0.434122 0.12583 1.0000\n Fe Fe28 1.0 0.275655 0.06587800000000002 0.37417000000000006 1.0000\n Fe Fe29 1.0 0.724345 0.934122 0.37417000000000006 1.0000\n Fe Fe30 1.0 0.06587800000000002 0.275655 0.62583 1.0000\n Fe Fe31 1.0 0.934122 0.724345 0.62583 1.0000\n Fe Fe32 1.0 0.224345 0.565878 0.12583 1.0000\n Fe Fe33 1.0 0.6830720000000001 0.6830720000000001 0.754062 1.0000\n Fe Fe34 1.0 0.316928 0.316928 0.754062 1.0000\n Fe Fe35 1.0 0.6830720000000001 0.6830720000000001 0.245938 1.0000\n Fe Fe36 1.0 0.183072 0.816928 0.254062 1.0000\n Fe Fe37 1.0 0.816928 0.183072 0.254062 1.0000\n Fe Fe38 1.0 0.816928 0.183072 0.745938 1.0000\n Fe Fe39 1.0 0.183072 0.816928 0.745938 1.0000\n Fe Fe40 1.0 0.316928 0.316928 0.245938 1.0000\n Fe Fe41 1.0 0.9029550000000001 0.9029550000000001 0.801103 1.0000\n Fe Fe42 1.0 0.097045 0.097045 0.801103 1.0000\n Fe Fe43 1.0 0.9029550000000001 0.9029550000000001 0.198897 1.0000\n Fe Fe44 1.0 0.402955 0.597045 0.301103 1.0000\n Fe Fe45 1.0 0.597045 0.402955 0.301103 1.0000\n Fe Fe46 1.0 0.597045 0.402955 0.698897 1.0000\n Fe Fe47 1.0 0.402955 0.597045 0.698897 1.0000\n Fe Fe48 1.0 0.097045 0.097045 0.198897 1.0000\n Fe Fe49 1.0 0.0 0.0 0.38391600000000004 1.0000\n Fe Fe50 1.0 0.49999999999999994 0.49999999999999994 0.883916 1.0000\n Fe Fe51 1.0 0.49999999999999994 0.49999999999999994 0.116084 1.0000\n Fe Fe52 1.0 0.0 0.0 0.616084 1.0000\n Fe Fe53 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe54 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe55 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe56 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.6250820000000001 0.37491800000000014 0.0 1.0000\n B B2 1.0 0.125082 0.125082 0.49999999999999994 1.0000\n B B3 1.0 0.874918 0.874918 0.49999999999999994 1.0000\n B B4 1.0 0.37491800000000014 0.6250820000000001 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm8Fe56B4Sb\n_chemical_formula_sum \"Tm8 Fe56 B4 Sb1\"\n_cell_length_a 8.709902\n_cell_length_b 8.709902\n_cell_length_c 11.818414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.8564360000000003 0.143564 0.0 1.0000\n Tm Tm2 1.0 0.356436 0.356436 0.49999999999999994 1.0000\n Tm Tm3 1.0 0.643564 0.643564 0.49999999999999994 1.0000\n Tm Tm4 1.0 0.143564 0.8564360000000003 0.0 1.0000\n Tm Tm5 1.0 0.733481 0.733481 0.0 1.0000\n Tm Tm6 1.0 0.7665190000000003 0.23348100000000002 0.49999999999999994 1.0000\n Tm Tm7 1.0 0.23348100000000002 0.7665190000000003 0.49999999999999994 1.0000\n Tm Tm8 1.0 0.266519 0.266519 0.0 1.0000\n Fe Fe1 1.0 0.35830800000000007 0.037213000000000024 0.174104 1.0000\n Fe Fe2 1.0 0.641692 0.962787 0.174104 1.0000\n Fe Fe3 1.0 0.037213000000000024 0.35830800000000007 0.825896 1.0000\n Fe Fe4 1.0 0.5372130000000002 0.141692 0.674104 1.0000\n Fe Fe5 1.0 0.46278700000000006 0.8583080000000001 0.674104 1.0000\n Fe Fe6 1.0 0.141692 0.5372130000000002 0.325896 1.0000\n Fe Fe7 1.0 0.8583080000000001 0.46278700000000006 0.325896 1.0000\n Fe Fe8 1.0 0.962787 0.641692 0.825896 1.0000\n Fe Fe9 1.0 0.641692 0.962787 0.825896 1.0000\n Fe Fe10 1.0 0.35830800000000007 0.037213000000000024 0.825896 1.0000\n Fe Fe11 1.0 0.962787 0.641692 0.174104 1.0000\n Fe Fe12 1.0 0.46278700000000006 0.8583080000000001 0.325896 1.0000\n Fe Fe13 1.0 0.5372130000000002 0.141692 0.325896 1.0000\n Fe Fe14 1.0 0.8583080000000001 0.46278700000000006 0.674104 1.0000\n Fe Fe15 1.0 0.141692 0.5372130000000002 0.674104 1.0000\n Fe Fe16 1.0 0.037213000000000024 0.35830800000000007 0.174104 1.0000\n Fe Fe17 1.0 0.565878 0.224345 0.12583 1.0000\n Fe Fe18 1.0 0.434122 0.775655 0.12583 1.0000\n Fe Fe19 1.0 0.224345 0.565878 0.87417 1.0000\n Fe Fe20 1.0 0.724345 0.934122 0.62583 1.0000\n Fe Fe21 1.0 0.275655 0.06587800000000002 0.62583 1.0000\n Fe Fe22 1.0 0.934122 0.724345 0.37417000000000006 1.0000\n Fe Fe23 1.0 0.06587800000000002 0.275655 0.37417000000000006 1.0000\n Fe Fe24 1.0 0.775655 0.434122 0.87417 1.0000\n Fe Fe25 1.0 0.434122 0.775655 0.87417 1.0000\n Fe Fe26 1.0 0.565878 0.224345 0.87417 1.0000\n Fe Fe27 1.0 0.775655 0.434122 0.12583 1.0000\n Fe Fe28 1.0 0.275655 0.06587800000000002 0.37417000000000006 1.0000\n Fe Fe29 1.0 0.724345 0.934122 0.37417000000000006 1.0000\n Fe Fe30 1.0 0.06587800000000002 0.275655 0.62583 1.0000\n Fe Fe31 1.0 0.934122 0.724345 0.62583 1.0000\n Fe Fe32 1.0 0.224345 0.565878 0.12583 1.0000\n Fe Fe33 1.0 0.6830720000000001 0.6830720000000001 0.754062 1.0000\n Fe Fe34 1.0 0.316928 0.316928 0.754062 1.0000\n Fe Fe35 1.0 0.6830720000000001 0.6830720000000001 0.245938 1.0000\n Fe Fe36 1.0 0.183072 0.816928 0.254062 1.0000\n Fe Fe37 1.0 0.816928 0.183072 0.254062 1.0000\n Fe Fe38 1.0 0.816928 0.183072 0.745938 1.0000\n Fe Fe39 1.0 0.183072 0.816928 0.745938 1.0000\n Fe Fe40 1.0 0.316928 0.316928 0.245938 1.0000\n Fe Fe41 1.0 0.9029550000000001 0.9029550000000001 0.801103 1.0000\n Fe Fe42 1.0 0.097045 0.097045 0.801103 1.0000\n Fe Fe43 1.0 0.9029550000000001 0.9029550000000001 0.198897 1.0000\n Fe Fe44 1.0 0.402955 0.597045 0.301103 1.0000\n Fe Fe45 1.0 0.597045 0.402955 0.301103 1.0000\n Fe Fe46 1.0 0.597045 0.402955 0.698897 1.0000\n Fe Fe47 1.0 0.402955 0.597045 0.698897 1.0000\n Fe Fe48 1.0 0.097045 0.097045 0.198897 1.0000\n Fe Fe49 1.0 0.0 0.0 0.38391600000000004 1.0000\n Fe Fe50 1.0 0.49999999999999994 0.49999999999999994 0.883916 1.0000\n Fe Fe51 1.0 0.49999999999999994 0.49999999999999994 0.116084 1.0000\n Fe Fe52 1.0 0.0 0.0 0.616084 1.0000\n Fe Fe53 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe54 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe55 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe56 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.6250820000000001 0.37491800000000014 0.0 1.0000\n B B2 1.0 0.125082 0.125082 0.49999999999999994 1.0000\n B B3 1.0 0.874918 0.874918 0.49999999999999994 1.0000\n B B4 1.0 0.37491800000000014 0.6250820000000001 0.0 1.0000\n Sb Sb1 1.0 0.47164557 0.8016182350000002 0.15528055 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48456085-89cb-439e-ac11-5a71c962779a", "mp_id": "mp-1199296", "action_prompt": "Insert a Rb atom in the line between atoms at indices 25 and 14, and the inserted atom must be 3.51 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd5P12Ru19\n_chemical_formula_sum \"Gd5 P12 Ru19\"\n_cell_length_a 12.47882132\n_cell_length_b 12.47876775\n_cell_length_c 3.97836817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99985794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.1834155 0.18346752 0.5 1.0000\n Gd Gd2 1.0 0.8165845 5.202e-05 0.5 1.0000\n Gd Gd3 1.0 0.0 0.81644607 0.5 1.0000\n Gd Gd4 1.0 0.33335533 0.66671541 0.0 1.0000\n Gd Gd5 1.0 0.6666446700000002 0.33335908 0.0 1.0000\n P P1 1.0 0.81396199 0.81398287 0.0 1.0000\n P P2 1.0 0.18603801 2.088e-05 0.0 1.0000\n P P3 1.0 0.9999999999999999 0.18602314 0.0 1.0000\n P P4 1.0 0.17162203 0.47676352 0.5 1.0000\n P P5 1.0 0.52324494 0.69486063 0.5 1.0000\n P P6 1.0 0.30512864000000023 0.8283872700000001 0.5 1.0000\n P P7 1.0 0.69487136 0.52325863 0.5 1.0000\n P P8 1.0 0.82837797 0.30514149 0.5 1.0000\n P P9 1.0 0.47675506000000006 0.1716157 0.5 1.0000\n P P10 1.0 0.37341415 0.37341067 0.0 1.0000\n P P11 1.0 0.6265858500000001 0.99999652 0.0 1.0000\n P P12 1.0 0.0 0.62650972 0.0 1.0000\n Ru Ru1 1.0 0.5543532200000001 0.55436153 0.0 1.0000\n Ru Ru2 1.0 0.44564678 8.31e-06 0.0 1.0000\n Ru Ru3 1.0 0.0 0.44559670999999995 0.0 1.0000\n Ru Ru4 1.0 0.71623831 0.71624588 0.5 1.0000\n Ru Ru5 1.0 0.28376169000000007 7.56e-06 0.5 1.0000\n Ru Ru6 1.0 0.0 0.28377751 0.5 1.0000\n Ru Ru7 1.0 0.18496577000000008 0.37775048 0.0 1.0000\n Ru Ru8 1.0 0.62225092 0.80721973 0.0 1.0000\n Ru Ru9 1.0 0.19276760000000004 0.81499997 0.0 1.0000\n Ru Ru10 1.0 0.8072324000000001 0.62223237 0.0 1.0000\n Ru Ru11 1.0 0.81503423 0.19278472 0.0 1.0000\n Ru Ru12 1.0 0.37774908000000007 0.18496881 0.0 1.0000\n Ru Ru13 1.0 0.36699211 0.49234372 0.5 1.0000\n Ru Ru14 1.0 0.5076619800000001 0.874686 0.5 1.0000\n Ru Ru15 1.0 0.12532227 0.6329871 0.5 1.0000\n Ru Ru16 1.0 0.87467773 0.50766483 0.5 1.0000\n Ru Ru17 1.0 0.6330078900000001 0.1253516 0.5 1.0000\n Ru Ru18 1.0 0.49233802000000004 0.36702402 0.5 1.0000\n Ru Ru19 1.0 0.0 0.9999779999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd5P12Ru19Rb\n_chemical_formula_sum \"Gd5 P12 Ru19 Rb1\"\n_cell_length_a 12.47882132\n_cell_length_b 12.47876775\n_cell_length_c 3.97836817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99985794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.1834155 0.18346752 0.5 1.0000\n Gd Gd2 1.0 0.8165845 5.202e-05 0.5 1.0000\n Gd Gd3 1.0 0.0 0.81644607 0.5 1.0000\n Gd Gd4 1.0 0.33335533 0.66671541 0.0 1.0000\n Gd Gd5 1.0 0.6666446700000002 0.33335908 0.0 1.0000\n P P1 1.0 0.81396199 0.81398287 0.0 1.0000\n P P2 1.0 0.18603801 2.088e-05 0.0 1.0000\n P P3 1.0 0.9999999999999999 0.18602314 0.0 1.0000\n P P4 1.0 0.17162203 0.47676352 0.5 1.0000\n P P5 1.0 0.52324494 0.69486063 0.5 1.0000\n P P6 1.0 0.30512864000000023 0.8283872700000001 0.5 1.0000\n P P7 1.0 0.69487136 0.52325863 0.5 1.0000\n P P8 1.0 0.82837797 0.30514149 0.5 1.0000\n P P9 1.0 0.47675506000000006 0.1716157 0.5 1.0000\n P P10 1.0 0.37341415 0.37341067 0.0 1.0000\n P P11 1.0 0.6265858500000001 0.99999652 0.0 1.0000\n P P12 1.0 0.0 0.62650972 0.0 1.0000\n Ru Ru1 1.0 0.5543532200000001 0.55436153 0.0 1.0000\n Ru Ru2 1.0 0.44564678 8.31e-06 0.0 1.0000\n Ru Ru3 1.0 0.0 0.44559670999999995 0.0 1.0000\n Ru Ru4 1.0 0.71623831 0.71624588 0.5 1.0000\n Ru Ru5 1.0 0.28376169000000007 7.56e-06 0.5 1.0000\n Ru Ru6 1.0 0.0 0.28377751 0.5 1.0000\n Ru Ru7 1.0 0.18496577000000008 0.37775048 0.0 1.0000\n Ru Ru8 1.0 0.62225092 0.80721973 0.0 1.0000\n Ru Ru9 1.0 0.19276760000000004 0.81499997 0.0 1.0000\n Ru Ru10 1.0 0.8072324000000001 0.62223237 0.0 1.0000\n Ru Ru11 1.0 0.81503423 0.19278472 0.0 1.0000\n Ru Ru12 1.0 0.37774908000000007 0.18496881 0.0 1.0000\n Ru Ru13 1.0 0.36699211 0.49234372 0.5 1.0000\n Ru Ru14 1.0 0.5076619800000001 0.874686 0.5 1.0000\n Ru Ru15 1.0 0.12532227 0.6329871 0.5 1.0000\n Ru Ru16 1.0 0.87467773 0.50766483 0.5 1.0000\n Ru Ru17 1.0 0.6330078900000001 0.1253516 0.5 1.0000\n Ru Ru18 1.0 0.49233802000000004 0.36702402 0.5 1.0000\n Ru Ru19 1.0 0.0 0.9999779999999999 0.0 1.0000\n Rb Rb1 1.0 0.28435540085000005 0.5911141949000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97613632-3983-4f7c-9c5d-76feeb8432af", "mp_id": "mp-1213886", "action_prompt": "Insert a Kr atom in the line between atoms at indices 40 and 12, and the inserted atom must be 4.02 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce8Tl8F40\n_chemical_formula_sum \"Ce8 Tl8 F40\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce8Tl8F40Kr\n_chemical_formula_sum \"Ce8 Tl8 F40 Kr1\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n Kr Kr1 1.0 0.38380099079999996 0.1330112768 0.323166186 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ab9e2cd-0fd8-478b-91d8-e962d69559d7", "mp_id": "mp-1104546", "action_prompt": "Insert a Hf atom in the line between atoms at indices 4 and 13, and the inserted atom must be 6.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2B6Mo6\n_chemical_formula_sum \"Co2 B6 Mo6\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2B6Mo6Hf\n_chemical_formula_sum \"Co2 B6 Mo6 Hf1\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n Hf Hf1 1.0 0.59201072883 0.1840222466600001 0.60695926022 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e543e913-644c-4e39-813f-a79dbe50964d", "mp_id": "mp-1644899", "action_prompt": "Insert a Hs atom in the line between atoms at indices 28 and 3, and the inserted atom must be 2.35 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4C8O24\n_chemical_formula_sum \"Li6 V4 C8 O24\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4C8O24Hs\n_chemical_formula_sum \"Li6 V4 C8 O24 Hs1\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n Hs Hs1 1.0 0.5567184960000001 0.31712603599999983 0.30762142 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df831392-72c5-40fd-8467-b436b0bd1535", "mp_id": "mp-1247503", "action_prompt": "Insert a S atom in the line between atoms at indices 5 and 1, and the inserted atom must be 0.67 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Cu2N4\n_chemical_formula_sum \"Mn4 Cu2 N4\"\n_cell_length_a 2.852414\n_cell_length_b 2.850546\n_cell_length_c 12.150266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7500000000000001 0.742146 0.086285 1.0000\n Mn Mn2 1.0 0.7500000000000001 0.742146 0.413715 1.0000\n Mn Mn3 1.0 0.25 0.257854 0.9137149999999999 1.0000\n Mn Mn4 1.0 0.25 0.257854 0.586285 1.0000\n Cu Cu1 1.0 0.7500000000000001 0.781637 0.75 1.0000\n Cu Cu2 1.0 0.25 0.218363 0.25 1.0000\n N N1 1.0 0.7500000000000001 0.7583310000000001 0.588758 1.0000\n N N2 1.0 0.7500000000000001 0.7583310000000001 0.911242 1.0000\n N N3 1.0 0.25 0.241669 0.411242 1.0000\n N N4 1.0 0.25 0.241669 0.088758 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Cu2N4S\n_chemical_formula_sum \"Mn4 Cu2 N4 S1\"\n_cell_length_a 2.852414\n_cell_length_b 2.850546\n_cell_length_c 12.150266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7500000000000001 0.742146 0.086285 1.0000\n Mn Mn2 1.0 0.7500000000000001 0.742146 0.413715 1.0000\n Mn Mn3 1.0 0.25 0.257854 0.9137149999999999 1.0000\n Mn Mn4 1.0 0.25 0.257854 0.586285 1.0000\n Cu Cu1 1.0 0.7500000000000001 0.781637 0.75 1.0000\n Cu Cu2 1.0 0.25 0.218363 0.25 1.0000\n N N1 1.0 0.7500000000000001 0.7583310000000001 0.588758 1.0000\n N N2 1.0 0.7500000000000001 0.7583310000000001 0.911242 1.0000\n N N3 1.0 0.25 0.241669 0.411242 1.0000\n N N4 1.0 0.25 0.241669 0.088758 1.0000\n S S1 1.0 0.3660000000000001 0.339880656 0.28798187999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71cf784e-5080-4815-951b-51046b65364f", "mp_id": "mp-1033104", "action_prompt": "Insert a I atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.87 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6AlZnO8\n_chemical_formula_sum \"Mg6 Al1 Zn1 O8\"\n_cell_length_a 8.5797983\n_cell_length_b 4.30447278\n_cell_length_c 4.30447278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.25080235 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.74919765 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.25080235 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.74919765 0.49999999999999994 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.23726574 0.0 0.0 1.0000\n O O2 1.0 0.76273426 0.0 0.0 1.0000\n O O3 1.0 0.26158382 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.73841618 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6AlZnO8I\n_chemical_formula_sum \"Mg6 Al1 Zn1 O8 I1\"\n_cell_length_a 8.5797983\n_cell_length_b 4.30447278\n_cell_length_c 4.30447278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.25080235 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.74919765 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.25080235 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.74919765 0.49999999999999994 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.23726574 0.0 0.0 1.0000\n O O2 1.0 0.76273426 0.0 0.0 1.0000\n O O3 1.0 0.26158382 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.73841618 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n I I1 1.0 0.23906610913 0.06649999999999998 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a98b9c5-d7aa-42cc-b01f-0218feb7d2fd", "mp_id": "mp-1019708", "action_prompt": "Insert a Os atom in the line between atoms at indices 39 and 26, and the inserted atom must be 0.46 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Ba4Li4P8O28\n_chemical_formula_sum \"Cs4 Ba4 Li4 P8 O28\"\n_cell_length_a 10.984387\n_cell_length_b 7.180708\n_cell_length_c 10.881365589999998\n_cell_angle_alpha 74.43818744\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.327701 0.24878199999999998 0.49578599999999995 1.0000\n Cs Cs2 1.0 0.827701 0.751218 0.004214 1.0000\n Cs Cs3 1.0 0.672299 0.751218 0.504214 1.0000\n Cs Cs4 1.0 0.172299 0.24878199999999998 0.9957859999999998 1.0000\n Ba Ba1 1.0 0.942555 0.19401999999999997 0.622559 1.0000\n Ba Ba2 1.0 0.44255500000000003 0.8059800000000001 0.877441 1.0000\n Ba Ba3 1.0 0.057445 0.8059799999999999 0.37744099999999997 1.0000\n Ba Ba4 1.0 0.557445 0.19402 0.12255899999999999 1.0000\n Li Li1 1.0 0.758956 0.3343940000000001 0.8593379999999999 1.0000\n Li Li2 1.0 0.258956 0.665606 0.640662 1.0000\n Li Li3 1.0 0.241044 0.665606 0.140662 1.0000\n Li Li4 1.0 0.7410440000000001 0.33439399999999997 0.359338 1.0000\n P P1 1.0 0.984998 0.622687 0.697008 1.0000\n P P2 1.0 0.4849980000000001 0.37731299999999995 0.802992 1.0000\n P P3 1.0 0.015002000000000001 0.377313 0.302992 1.0000\n P P4 1.0 0.515002 0.622687 0.197008 1.0000\n P P5 1.0 0.635831 0.16119500000000003 0.663678 1.0000\n P P6 1.0 0.135831 0.838805 0.836322 1.0000\n P P7 1.0 0.364169 0.838805 0.336322 1.0000\n P P8 1.0 0.864169 0.161195 0.163678 1.0000\n O O1 1.0 0.545783 0.343779 0.672815 1.0000\n O O2 1.0 0.045783000000000004 0.6562210000000003 0.827185 1.0000\n O O3 1.0 0.45421700000000004 0.656221 0.327185 1.0000\n O O4 1.0 0.9542170000000002 0.343779 0.172815 1.0000\n O O5 1.0 0.085996 0.5352139999999999 0.630309 1.0000\n O O6 1.0 0.585996 0.464786 0.869691 1.0000\n O O7 1.0 0.914004 0.46478600000000003 0.369691 1.0000\n O O8 1.0 0.41400400000000004 0.535214 0.130309 1.0000\n O O9 1.0 0.941967 0.818158 0.611345 1.0000\n O O10 1.0 0.441967 0.18184200000000003 0.8886549999999999 1.0000\n O O11 1.0 0.058033 0.18184200000000003 0.388655 1.0000\n O O12 1.0 0.558033 0.818158 0.111345 1.0000\n O O13 1.0 0.721323 0.12015600000000001 0.779697 1.0000\n O O14 1.0 0.22132300000000002 0.8798440000000001 0.720303 1.0000\n O O15 1.0 0.278677 0.879844 0.220303 1.0000\n O O16 1.0 0.778677 0.120156 0.279697 1.0000\n O O17 1.0 0.881434 0.47981900000000005 0.744429 1.0000\n O O18 1.0 0.38143400000000005 0.520181 0.755571 1.0000\n O O19 1.0 0.11856600000000002 0.520181 0.255571 1.0000\n O O20 1.0 0.6185660000000001 0.47981899999999994 0.244429 1.0000\n O O21 1.0 0.705985 0.24208900000000003 0.539132 1.0000\n O O22 1.0 0.205985 0.7579109999999999 0.960868 1.0000\n O O23 1.0 0.294015 0.757911 0.460868 1.0000\n O O24 1.0 0.794015 0.242089 0.039132 1.0000\n O O25 1.0 0.5505790000000002 0.9949619999999999 0.661241 1.0000\n O O26 1.0 0.050579 0.005038000000000067 0.8387589999999999 1.0000\n O O27 1.0 0.449421 0.005038000000000005 0.338759 1.0000\n O O28 1.0 0.9494210000000001 0.994962 0.161241 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Ba4Li4P8O28Os\n_chemical_formula_sum \"Cs4 Ba4 Li4 P8 O28 Os1\"\n_cell_length_a 10.984387\n_cell_length_b 7.180708\n_cell_length_c 10.881365589999998\n_cell_angle_alpha 74.43818744\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.327701 0.24878199999999998 0.49578599999999995 1.0000\n Cs Cs2 1.0 0.827701 0.751218 0.004214 1.0000\n Cs Cs3 1.0 0.672299 0.751218 0.504214 1.0000\n Cs Cs4 1.0 0.172299 0.24878199999999998 0.9957859999999998 1.0000\n Ba Ba1 1.0 0.942555 0.19401999999999997 0.622559 1.0000\n Ba Ba2 1.0 0.44255500000000003 0.8059800000000001 0.877441 1.0000\n Ba Ba3 1.0 0.057445 0.8059799999999999 0.37744099999999997 1.0000\n Ba Ba4 1.0 0.557445 0.19402 0.12255899999999999 1.0000\n Li Li1 1.0 0.758956 0.3343940000000001 0.8593379999999999 1.0000\n Li Li2 1.0 0.258956 0.665606 0.640662 1.0000\n Li Li3 1.0 0.241044 0.665606 0.140662 1.0000\n Li Li4 1.0 0.7410440000000001 0.33439399999999997 0.359338 1.0000\n P P1 1.0 0.984998 0.622687 0.697008 1.0000\n P P2 1.0 0.4849980000000001 0.37731299999999995 0.802992 1.0000\n P P3 1.0 0.015002000000000001 0.377313 0.302992 1.0000\n P P4 1.0 0.515002 0.622687 0.197008 1.0000\n P P5 1.0 0.635831 0.16119500000000003 0.663678 1.0000\n P P6 1.0 0.135831 0.838805 0.836322 1.0000\n P P7 1.0 0.364169 0.838805 0.336322 1.0000\n P P8 1.0 0.864169 0.161195 0.163678 1.0000\n O O1 1.0 0.545783 0.343779 0.672815 1.0000\n O O2 1.0 0.045783000000000004 0.6562210000000003 0.827185 1.0000\n O O3 1.0 0.45421700000000004 0.656221 0.327185 1.0000\n O O4 1.0 0.9542170000000002 0.343779 0.172815 1.0000\n O O5 1.0 0.085996 0.5352139999999999 0.630309 1.0000\n O O6 1.0 0.585996 0.464786 0.869691 1.0000\n O O7 1.0 0.914004 0.46478600000000003 0.369691 1.0000\n O O8 1.0 0.41400400000000004 0.535214 0.130309 1.0000\n O O9 1.0 0.941967 0.818158 0.611345 1.0000\n O O10 1.0 0.441967 0.18184200000000003 0.8886549999999999 1.0000\n O O11 1.0 0.058033 0.18184200000000003 0.388655 1.0000\n O O12 1.0 0.558033 0.818158 0.111345 1.0000\n O O13 1.0 0.721323 0.12015600000000001 0.779697 1.0000\n O O14 1.0 0.22132300000000002 0.8798440000000001 0.720303 1.0000\n O O15 1.0 0.278677 0.879844 0.220303 1.0000\n O O16 1.0 0.778677 0.120156 0.279697 1.0000\n O O17 1.0 0.881434 0.47981900000000005 0.744429 1.0000\n O O18 1.0 0.38143400000000005 0.520181 0.755571 1.0000\n O O19 1.0 0.11856600000000002 0.520181 0.255571 1.0000\n O O20 1.0 0.6185660000000001 0.47981899999999994 0.244429 1.0000\n O O21 1.0 0.705985 0.24208900000000003 0.539132 1.0000\n O O22 1.0 0.205985 0.7579109999999999 0.960868 1.0000\n O O23 1.0 0.294015 0.757911 0.460868 1.0000\n O O24 1.0 0.794015 0.242089 0.039132 1.0000\n O O25 1.0 0.5505790000000002 0.9949619999999999 0.661241 1.0000\n O O26 1.0 0.050579 0.005038000000000067 0.8387589999999999 1.0000\n O O27 1.0 0.449421 0.005038000000000005 0.338759 1.0000\n O O28 1.0 0.9494210000000001 0.994962 0.161241 1.0000\n Os Os1 1.0 0.6575638160000001 0.477834644 0.26096358399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42b15269-63a2-4bfa-8d74-15106bff6982", "mp_id": "mp-780331", "action_prompt": "Insert a Ho atom in the line between atoms at indices 16 and 21, and the inserted atom must be 0.63 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P4O16\n_chemical_formula_sum \"Li4 Mn4 P4 O16\"\n_cell_length_a 5.107436\n_cell_length_b 11.530895760000002\n_cell_length_c 6.081616399999999\n_cell_angle_alpha 90.04130526\n_cell_angle_beta 89.99877151\n_cell_angle_gamma 89.99512489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.993596 0.062097999999999993 0.21554399999999996 1.0000\n Li Li2 1.0 0.494018 0.437987 0.715572 1.0000\n Li Li3 1.0 0.9939539999999999 0.562076 0.284449 1.0000\n Li Li4 1.0 0.4936539999999999 0.9378909999999999 0.784327 1.0000\n Mn Mn1 1.0 0.9896989999999999 0.3309559999999999 0.9688 1.0000\n Mn Mn2 1.0 0.489094 0.66892 0.031806 1.0000\n Mn Mn3 1.0 0.489123 0.16899599999999998 0.4690759999999999 1.0000\n Mn Mn4 1.0 0.9889229999999998 0.831004 0.5305419999999998 1.0000\n P P1 1.0 0.9968069999999999 0.085519 0.734778 1.0000\n P P2 1.0 0.497089 0.414404 0.234813 1.0000\n P P3 1.0 0.9970799999999999 0.585534 0.7652419999999999 1.0000\n P P4 1.0 0.49674199999999996 0.9145179999999999 0.265112 1.0000\n O O1 1.0 0.38253099999999995 0.039091999999999995 0.24268099999999998 1.0000\n O O2 1.0 0.882953 0.46094 0.742757 1.0000\n O O3 1.0 0.38286099999999995 0.5389719999999999 0.257416 1.0000\n O O4 1.0 0.882569 0.9609699999999999 0.75722 1.0000\n O O5 1.0 0.299904 0.08092399999999998 0.720248 1.0000\n O O6 1.0 0.800201 0.419052 0.22029699999999997 1.0000\n O O7 1.0 0.30019399999999996 0.5810139999999999 0.779849 1.0000\n O O8 1.0 0.799796 0.919102 0.27963299999999996 1.0000\n O O9 1.0 0.916299 0.156073 0.9431679999999999 1.0000\n O O10 1.0 0.416446 0.343984 0.44316299999999986 1.0000\n O O11 1.0 0.916484 0.656006 0.556898 1.0000\n O O12 1.0 0.416261 0.843945 0.056749 1.0000\n O O13 1.0 0.891654 0.145335 0.521441 1.0000\n O O14 1.0 0.392097 0.35463799999999995 0.021297 1.0000\n O O15 1.0 0.891893 0.645372 0.9787049999999999 1.0000\n O O16 1.0 0.391629 0.854677 0.47841399999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P4O16Ho\n_chemical_formula_sum \"Li4 Mn4 P4 O16 Ho1\"\n_cell_length_a 5.107436\n_cell_length_b 11.530895760000002\n_cell_length_c 6.081616399999999\n_cell_angle_alpha 90.04130526\n_cell_angle_beta 89.99877151\n_cell_angle_gamma 89.99512489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.993596 0.062097999999999993 0.21554399999999996 1.0000\n Li Li2 1.0 0.494018 0.437987 0.715572 1.0000\n Li Li3 1.0 0.9939539999999999 0.562076 0.284449 1.0000\n Li Li4 1.0 0.4936539999999999 0.9378909999999999 0.784327 1.0000\n Mn Mn1 1.0 0.9896989999999999 0.3309559999999999 0.9688 1.0000\n Mn Mn2 1.0 0.489094 0.66892 0.031806 1.0000\n Mn Mn3 1.0 0.489123 0.16899599999999998 0.4690759999999999 1.0000\n Mn Mn4 1.0 0.9889229999999998 0.831004 0.5305419999999998 1.0000\n P P1 1.0 0.9968069999999999 0.085519 0.734778 1.0000\n P P2 1.0 0.497089 0.414404 0.234813 1.0000\n P P3 1.0 0.9970799999999999 0.585534 0.7652419999999999 1.0000\n P P4 1.0 0.49674199999999996 0.9145179999999999 0.265112 1.0000\n O O1 1.0 0.38253099999999995 0.039091999999999995 0.24268099999999998 1.0000\n O O2 1.0 0.882953 0.46094 0.742757 1.0000\n O O3 1.0 0.38286099999999995 0.5389719999999999 0.257416 1.0000\n O O4 1.0 0.882569 0.9609699999999999 0.75722 1.0000\n O O5 1.0 0.299904 0.08092399999999998 0.720248 1.0000\n O O6 1.0 0.800201 0.419052 0.22029699999999997 1.0000\n O O7 1.0 0.30019399999999996 0.5810139999999999 0.779849 1.0000\n O O8 1.0 0.799796 0.919102 0.27963299999999996 1.0000\n O O9 1.0 0.916299 0.156073 0.9431679999999999 1.0000\n O O10 1.0 0.416446 0.343984 0.44316299999999986 1.0000\n O O11 1.0 0.916484 0.656006 0.556898 1.0000\n O O12 1.0 0.416261 0.843945 0.056749 1.0000\n O O13 1.0 0.891654 0.145335 0.521441 1.0000\n O O14 1.0 0.392097 0.35463799999999995 0.021297 1.0000\n O O15 1.0 0.891893 0.645372 0.9787049999999999 1.0000\n O O16 1.0 0.391629 0.854677 0.47841399999999995 1.0000\n Ho Ho1 1.0 0.32088155999999995 0.12827479999999997 0.6703726999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "124cd5e2-aacc-4d34-b8c6-90a8520cd9f1", "mp_id": "mp-540267", "action_prompt": "Insert a S atom in the line between atoms at indices 9 and 7, and the inserted atom must be 5.05 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2P4O14\n_chemical_formula_sum \"Cr2 P4 O14\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2P4O14S\n_chemical_formula_sum \"Cr2 P4 O14 S1\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n S S1 1.0 0.6073699380000003 0.19704533199999996 0.8089206300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0357a9c-7b0b-4e11-84aa-ff8a79b608a1", "mp_id": "mp-1147737", "action_prompt": "Insert a Kr atom in the line between atoms at indices 0 and 8, and the inserted atom must be 1.64 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4ZnP2S8\n_chemical_formula_sum \"Li4 Zn1 P2 S8\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4ZnP2S8Kr\n_chemical_formula_sum \"Li4 Zn1 P2 S8 Kr1\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n Kr Kr1 1.0 0.3667225399999998 0.299959866 0.35209305399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85a23c35-f7fd-4490-a2e0-78fa99764eaf", "mp_id": "mp-1193573", "action_prompt": "Insert a Sn atom in the line between atoms at indices 9 and 12, and the inserted atom must be 5.41 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Ni18Ge8\n_chemical_formula_sum \"Eu2 Ni18 Ge8\"\n_cell_length_a 8.19732231\n_cell_length_b 8.19732231\n_cell_length_c 8.19732231\n_cell_angle_alpha 121.67561897999998\n_cell_angle_beta 121.67561897999998\n_cell_angle_gamma 87.12144573999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.0 1.0000\n Eu Eu2 1.0 0.25 0.25 0.0 1.0000\n Ni Ni1 1.0 0.067105 0.20358299999999988 0.27068800000000004 1.0000\n Ni Ni2 1.0 0.932895 0.796417 0.729312 1.0000\n Ni Ni3 1.0 0.567105 0.29641699999999993 0.863521 1.0000\n Ni Ni4 1.0 0.432895 0.703583 0.136479 1.0000\n Ni Ni5 1.0 0.796417 0.06710499999999996 0.863521 1.0000\n Ni Ni6 1.0 0.203583 0.932895 0.136479 1.0000\n Ni Ni7 1.0 0.703583 0.567105 0.27068800000000004 1.0000\n Ni Ni8 1.0 0.296417 0.432895 0.729312 1.0000\n Ni Ni9 1.0 0.44269800000000004 0.942698 0.7484020000000001 1.0000\n Ni Ni10 1.0 0.19429600000000005 0.694296 0.25159800000000004 1.0000\n Ni Ni11 1.0 0.9426980000000003 0.19429599999999997 0.49999999999999994 1.0000\n Ni Ni12 1.0 0.694296 0.4426979999999999 0.49999999999999994 1.0000\n Ni Ni13 1.0 0.557302 0.05730199999999999 0.25159800000000004 1.0000\n Ni Ni14 1.0 0.8057040000000001 0.30570400000000003 0.7484020000000001 1.0000\n Ni Ni15 1.0 0.05730199999999998 0.805704 0.49999999999999994 1.0000\n Ni Ni16 1.0 0.3057039999999999 0.557302 0.49999999999999994 1.0000\n Ni Ni17 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni18 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.05123400000000009 0.5512340000000001 0.8477260000000001 1.0000\n Ge Ge2 1.0 0.703508 0.20350800000000002 0.15227400000000002 1.0000\n Ge Ge3 1.0 0.551234 0.703508 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.20350800000000005 0.05123399999999997 0.49999999999999994 1.0000\n Ge Ge5 1.0 0.9487660000000002 0.448766 0.15227400000000002 1.0000\n Ge Ge6 1.0 0.29649200000000014 0.7964919999999996 0.8477260000000001 1.0000\n Ge Ge7 1.0 0.44876600000000016 0.2964919999999999 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.7964920000000002 0.948766 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Ni18Ge8Sn\n_chemical_formula_sum \"Eu2 Ni18 Ge8 Sn1\"\n_cell_length_a 8.19732231\n_cell_length_b 8.19732231\n_cell_length_c 8.19732231\n_cell_angle_alpha 121.67561897999998\n_cell_angle_beta 121.67561897999998\n_cell_angle_gamma 87.12144573999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.0 1.0000\n Eu Eu2 1.0 0.25 0.25 0.0 1.0000\n Ni Ni1 1.0 0.067105 0.20358299999999988 0.27068800000000004 1.0000\n Ni Ni2 1.0 0.932895 0.796417 0.729312 1.0000\n Ni Ni3 1.0 0.567105 0.29641699999999993 0.863521 1.0000\n Ni Ni4 1.0 0.432895 0.703583 0.136479 1.0000\n Ni Ni5 1.0 0.796417 0.06710499999999996 0.863521 1.0000\n Ni Ni6 1.0 0.203583 0.932895 0.136479 1.0000\n Ni Ni7 1.0 0.703583 0.567105 0.27068800000000004 1.0000\n Ni Ni8 1.0 0.296417 0.432895 0.729312 1.0000\n Ni Ni9 1.0 0.44269800000000004 0.942698 0.7484020000000001 1.0000\n Ni Ni10 1.0 0.19429600000000005 0.694296 0.25159800000000004 1.0000\n Ni Ni11 1.0 0.9426980000000003 0.19429599999999997 0.49999999999999994 1.0000\n Ni Ni12 1.0 0.694296 0.4426979999999999 0.49999999999999994 1.0000\n Ni Ni13 1.0 0.557302 0.05730199999999999 0.25159800000000004 1.0000\n Ni Ni14 1.0 0.8057040000000001 0.30570400000000003 0.7484020000000001 1.0000\n Ni Ni15 1.0 0.05730199999999998 0.805704 0.49999999999999994 1.0000\n Ni Ni16 1.0 0.3057039999999999 0.557302 0.49999999999999994 1.0000\n Ni Ni17 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni18 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.05123400000000009 0.5512340000000001 0.8477260000000001 1.0000\n Ge Ge2 1.0 0.703508 0.20350800000000002 0.15227400000000002 1.0000\n Ge Ge3 1.0 0.551234 0.703508 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.20350800000000005 0.05123399999999997 0.49999999999999994 1.0000\n Ge Ge5 1.0 0.9487660000000002 0.448766 0.15227400000000002 1.0000\n Ge Ge6 1.0 0.29649200000000014 0.7964919999999996 0.8477260000000001 1.0000\n Ge Ge7 1.0 0.44876600000000016 0.2964919999999999 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.7964920000000002 0.948766 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.8425244450000002 0.23127884499999996 0.5355433599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f70da423-7740-49de-9439-04e34ebcc1d5", "mp_id": "mp-755181", "action_prompt": "Insert a Ar atom in the line between atoms at indices 2 and 15, and the inserted atom must be 0.60 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4O5F7\n_chemical_formula_sum \"V4 O5 F7\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4O5F7Ar\n_chemical_formula_sum \"V4 O5 F7 Ar1\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n Ar Ar1 1.0 0.2145753490200001 0.43719304096000006 0.76741436628 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2d85bae-9d37-4bf7-a4e5-6acb356671dc", "mp_id": "mp-1103845", "action_prompt": "Insert a Ba atom in the line between atoms at indices 6 and 0, and the inserted atom must be 1.39 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2S2O10\n_chemical_formula_sum \"Co2 S2 O10\"\n_cell_length_a 5.24041662\n_cell_length_b 5.24041662\n_cell_length_c 7.340449699999999\n_cell_angle_alpha 108.82113058999998\n_cell_angle_beta 108.82113058999998\n_cell_angle_gamma 97.5566005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 2.1185777870942567e-17 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.08898799999999997 0.9110119999999998 0.25 1.0000\n S S2 1.0 0.9110120000000002 0.088988 0.75 1.0000\n O O1 1.0 0.670173 0.329827 0.25 1.0000\n O O2 1.0 0.329827 0.670173 0.75 1.0000\n O O3 1.0 0.7788879999999999 0.815462 0.133716 1.0000\n O O4 1.0 0.184538 0.22111200000000003 0.366284 1.0000\n O O5 1.0 0.22111200000000003 0.18453799999999995 0.866284 1.0000\n O O6 1.0 0.815462 0.778888 0.633716 1.0000\n O O7 1.0 0.171604 0.773041 0.399641 1.0000\n O O8 1.0 0.226959 0.8283960000000001 0.100359 1.0000\n O O9 1.0 0.828396 0.22695900000000002 0.600359 1.0000\n O O10 1.0 0.7730410000000002 0.17160400000000003 0.8996410000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2S2O10Ba\n_chemical_formula_sum \"Co2 S2 O10 Ba1\"\n_cell_length_a 5.24041662\n_cell_length_b 5.24041662\n_cell_length_c 7.340449699999999\n_cell_angle_alpha 108.82113058999998\n_cell_angle_beta 108.82113058999998\n_cell_angle_gamma 97.5566005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 2.1185777870942567e-17 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.08898799999999997 0.9110119999999998 0.25 1.0000\n S S2 1.0 0.9110120000000002 0.088988 0.75 1.0000\n O O1 1.0 0.670173 0.329827 0.25 1.0000\n O O2 1.0 0.329827 0.670173 0.75 1.0000\n O O3 1.0 0.7788879999999999 0.815462 0.133716 1.0000\n O O4 1.0 0.184538 0.22111200000000003 0.366284 1.0000\n O O5 1.0 0.22111200000000003 0.18453799999999995 0.866284 1.0000\n O O6 1.0 0.815462 0.778888 0.633716 1.0000\n O O7 1.0 0.171604 0.773041 0.399641 1.0000\n O O8 1.0 0.226959 0.8283960000000001 0.100359 1.0000\n O O9 1.0 0.828396 0.22695900000000002 0.600359 1.0000\n O O10 1.0 0.7730410000000002 0.17160400000000003 0.8996410000000001 1.0000\n Ba Ba1 1.0 0.59584932 0.74132843 0.21979274000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4bce944b-deb5-447a-b65f-351aa48224e2", "mp_id": "mp-1216936", "action_prompt": "Insert a Ce atom in the line between atoms at indices 8 and 1, and the inserted atom must be 5.07 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4TeSe7\n_chemical_formula_sum \"U4 Te1 Se7\"\n_cell_length_a 4.170615\n_cell_length_b 7.613506\n_cell_length_c 9.15650564\n_cell_angle_alpha 89.56521396000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.4999999999999999 0.764263 0.139771 1.0000\n U U2 1.0 0.4999999999999999 0.255547 0.36983999999999995 1.0000\n U U3 1.0 0.0 0.222464 0.8652949999999999 1.0000\n U U4 1.0 0.0 0.7530570000000003 0.621929 1.0000\n Te Te1 1.0 0.4999999999999999 0.5357170000000002 0.83696 1.0000\n Se Se1 1.0 0.4999999999999999 0.638073 0.43259299999999995 1.0000\n Se Se2 1.0 0.4999999999999999 0.144151 0.070365 1.0000\n Se Se3 1.0 0.0 0.359435 0.5680189999999999 1.0000\n Se Se4 1.0 0.0 0.85315 0.9322149999999999 1.0000\n Se Se5 1.0 0.4999999999999999 0.030719 0.664293 1.0000\n Se Se6 1.0 0.0 0.47189200000000014 0.163723 1.0000\n Se Se7 1.0 0.0 0.9715310000000004 0.334998 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4TeSe7Ce\n_chemical_formula_sum \"U4 Te1 Se7 Ce1\"\n_cell_length_a 4.170615\n_cell_length_b 7.613506\n_cell_length_c 9.15650564\n_cell_angle_alpha 89.56521396000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.4999999999999999 0.764263 0.139771 1.0000\n U U2 1.0 0.4999999999999999 0.255547 0.36983999999999995 1.0000\n U U3 1.0 0.0 0.222464 0.8652949999999999 1.0000\n U U4 1.0 0.0 0.7530570000000003 0.621929 1.0000\n Te Te1 1.0 0.4999999999999999 0.5357170000000002 0.83696 1.0000\n Se Se1 1.0 0.4999999999999999 0.638073 0.43259299999999995 1.0000\n Se Se2 1.0 0.4999999999999999 0.144151 0.070365 1.0000\n Se Se3 1.0 0.0 0.359435 0.5680189999999999 1.0000\n Se Se4 1.0 0.0 0.85315 0.9322149999999999 1.0000\n Se Se5 1.0 0.4999999999999999 0.030719 0.664293 1.0000\n Se Se6 1.0 0.0 0.47189200000000014 0.163723 1.0000\n Se Se7 1.0 0.0 0.9715310000000004 0.334998 1.0000\n Ce Ce1 1.0 0.3514999999999999 0.4330350910000001 0.536865375 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48d33e0e-e3f4-40bf-8769-57d3e9111670", "mp_id": "mp-734561", "action_prompt": "Insert a F atom in the line between atoms at indices 7 and 39, and the inserted atom must be 3.82 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6P6H8O24\n_chemical_formula_sum \"Rb6 P6 H8 O24\"\n_cell_length_a 8.708768\n_cell_length_b 9.72170004\n_cell_length_c 9.78200371\n_cell_angle_alpha 119.44829971\n_cell_angle_beta 111.72985164999999\n_cell_angle_gamma 86.26054615\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.40582899999999994 0.666833 0.1862439999999999 1.0000\n Rb Rb2 1.0 0.594171 0.333167 0.8137559999999997 1.0000\n Rb Rb3 1.0 0.14392799999999997 0.06816599999999993 0.2743709999999998 1.0000\n Rb Rb4 1.0 0.856072 0.9318339999999999 0.7256289999999996 1.0000\n Rb Rb5 1.0 0.25664 0.6805550000000001 0.695998 1.0000\n Rb Rb6 1.0 0.7433600000000001 0.31944500000000003 0.304002 1.0000\n P P1 1.0 0.913645 0.695307 0.2986079999999998 1.0000\n P P2 1.0 0.08635499999999985 0.304693 0.7013919999999998 1.0000\n P P3 1.0 0.748134 0.778057 0.02672499999999999 1.0000\n P P4 1.0 0.2518659999999998 0.2219429999999998 0.9732749999999997 1.0000\n P P5 1.0 0.9537199999999999 0.6064829999999999 0.8320629999999999 1.0000\n P P6 1.0 0.04627999999999997 0.393517 0.16793699999999992 1.0000\n H H1 1.0 0.6218699999999999 0.9637930000000001 0.8857399999999996 1.0000\n H H2 1.0 0.37813 0.03620699999999999 0.11425999999999996 1.0000\n H H3 1.0 0.5074539999999998 0.9142570000000001 0.11737499999999995 1.0000\n H H4 1.0 0.49254599999999993 0.08574299999999986 0.8826249999999997 1.0000\n H H5 1.0 0.402458 0.9429410000000003 0.589904 1.0000\n H H6 1.0 0.5975419999999999 0.05705899999999997 0.41009599999999985 1.0000\n H H7 1.0 0.212712 0.8815100000000002 0.4821889999999998 1.0000\n H H8 1.0 0.787288 0.11849000000000001 0.517811 1.0000\n O O1 1.0 0.030464999999999912 0.8028800000000001 0.4796759999999998 1.0000\n O O2 1.0 0.969535 0.19712 0.520324 1.0000\n O O3 1.0 0.8798169999999998 0.8039770000000003 0.207903 1.0000\n O O4 1.0 0.12018299999999991 0.19602300000000009 0.792097 1.0000\n O O5 1.0 0.02061799999999996 0.571707 0.1967849999999999 1.0000\n O O6 1.0 0.979382 0.42829300000000003 0.8032149999999999 1.0000\n O O7 1.0 0.752514 0.607515 0.25687 1.0000\n O O8 1.0 0.24748600000000004 0.392485 0.74313 1.0000\n O O9 1.0 0.788728 0.9214570000000001 0.018834 1.0000\n O O10 1.0 0.2112719999999999 0.07854299999999995 0.9811659999999996 1.0000\n O O11 1.0 0.571449 0.7342459999999998 0.9978769999999997 1.0000\n O O12 1.0 0.428551 0.265754 0.002123 1.0000\n O O13 1.0 0.794788 0.6191570000000001 0.8894969999999996 1.0000\n O O14 1.0 0.205212 0.3808430000000001 0.11050299999999996 1.0000\n O O15 1.0 0.887529 0.5993330000000001 0.663082 1.0000\n O O16 1.0 0.11247099999999993 0.400667 0.33691799999999983 1.0000\n O O17 1.0 0.10274699999999988 0.7257100000000001 0.9751879999999997 1.0000\n O O18 1.0 0.897253 0.2742900000000001 0.02481199999999999 1.0000\n O O19 1.0 0.47065700000000005 0.011069999999999953 0.19258699999999992 1.0000\n O O20 1.0 0.529343 0.9889300000000001 0.807413 1.0000\n O O21 1.0 0.315563 0.9132039999999999 0.47662899999999986 1.0000\n O O22 1.0 0.684437 0.08679599999999982 0.5233709999999997 1.0000\n O O23 1.0 0.455589 0.448551 0.4935769999999998 1.0000\n O O24 1.0 0.544411 0.5514489999999999 0.5064229999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6P6H8O24F\n_chemical_formula_sum \"Rb6 P6 H8 O24 F1\"\n_cell_length_a 8.708768\n_cell_length_b 9.72170004\n_cell_length_c 9.78200371\n_cell_angle_alpha 119.44829971\n_cell_angle_beta 111.72985164999999\n_cell_angle_gamma 86.26054615\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.40582899999999994 0.666833 0.1862439999999999 1.0000\n Rb Rb2 1.0 0.594171 0.333167 0.8137559999999997 1.0000\n Rb Rb3 1.0 0.14392799999999997 0.06816599999999993 0.2743709999999998 1.0000\n Rb Rb4 1.0 0.856072 0.9318339999999999 0.7256289999999996 1.0000\n Rb Rb5 1.0 0.25664 0.6805550000000001 0.695998 1.0000\n Rb Rb6 1.0 0.7433600000000001 0.31944500000000003 0.304002 1.0000\n P P1 1.0 0.913645 0.695307 0.2986079999999998 1.0000\n P P2 1.0 0.08635499999999985 0.304693 0.7013919999999998 1.0000\n P P3 1.0 0.748134 0.778057 0.02672499999999999 1.0000\n P P4 1.0 0.2518659999999998 0.2219429999999998 0.9732749999999997 1.0000\n P P5 1.0 0.9537199999999999 0.6064829999999999 0.8320629999999999 1.0000\n P P6 1.0 0.04627999999999997 0.393517 0.16793699999999992 1.0000\n H H1 1.0 0.6218699999999999 0.9637930000000001 0.8857399999999996 1.0000\n H H2 1.0 0.37813 0.03620699999999999 0.11425999999999996 1.0000\n H H3 1.0 0.5074539999999998 0.9142570000000001 0.11737499999999995 1.0000\n H H4 1.0 0.49254599999999993 0.08574299999999986 0.8826249999999997 1.0000\n H H5 1.0 0.402458 0.9429410000000003 0.589904 1.0000\n H H6 1.0 0.5975419999999999 0.05705899999999997 0.41009599999999985 1.0000\n H H7 1.0 0.212712 0.8815100000000002 0.4821889999999998 1.0000\n H H8 1.0 0.787288 0.11849000000000001 0.517811 1.0000\n O O1 1.0 0.030464999999999912 0.8028800000000001 0.4796759999999998 1.0000\n O O2 1.0 0.969535 0.19712 0.520324 1.0000\n O O3 1.0 0.8798169999999998 0.8039770000000003 0.207903 1.0000\n O O4 1.0 0.12018299999999991 0.19602300000000009 0.792097 1.0000\n O O5 1.0 0.02061799999999996 0.571707 0.1967849999999999 1.0000\n O O6 1.0 0.979382 0.42829300000000003 0.8032149999999999 1.0000\n O O7 1.0 0.752514 0.607515 0.25687 1.0000\n O O8 1.0 0.24748600000000004 0.392485 0.74313 1.0000\n O O9 1.0 0.788728 0.9214570000000001 0.018834 1.0000\n O O10 1.0 0.2112719999999999 0.07854299999999995 0.9811659999999996 1.0000\n O O11 1.0 0.571449 0.7342459999999998 0.9978769999999997 1.0000\n O O12 1.0 0.428551 0.265754 0.002123 1.0000\n O O13 1.0 0.794788 0.6191570000000001 0.8894969999999996 1.0000\n O O14 1.0 0.205212 0.3808430000000001 0.11050299999999996 1.0000\n O O15 1.0 0.887529 0.5993330000000001 0.663082 1.0000\n O O16 1.0 0.11247099999999993 0.400667 0.33691799999999983 1.0000\n O O17 1.0 0.10274699999999988 0.7257100000000001 0.9751879999999997 1.0000\n O O18 1.0 0.897253 0.2742900000000001 0.02481199999999999 1.0000\n O O19 1.0 0.47065700000000005 0.011069999999999953 0.19258699999999992 1.0000\n O O20 1.0 0.529343 0.9889300000000001 0.807413 1.0000\n O O21 1.0 0.315563 0.9132039999999999 0.47662899999999986 1.0000\n O O22 1.0 0.684437 0.08679599999999982 0.5233709999999997 1.0000\n O O23 1.0 0.455589 0.448551 0.4935769999999998 1.0000\n O O24 1.0 0.544411 0.5514489999999999 0.5064229999999996 1.0000\n F F1 1.0 0.3171517479999999 0.6611804770000002 0.7566289409999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1899144c-1e9e-4b86-ba79-37a90d5cf8d1", "mp_id": "mp-1110620", "action_prompt": "Insert a Pr atom in the line between atoms at indices 0 and 2, and the inserted atom must be 2.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2TlCoF6\n_chemical_formula_sum \"Na2 Tl1 Co1 F6\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2TlCoF6Pr\n_chemical_formula_sum \"Na2 Tl1 Co1 F6 Pr1\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n Pr Pr1 1.0 0.4262499999999999 0.42625 0.42624999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07ba728d-f658-4a8c-8cbb-908243f0b181", "mp_id": "mp-695890", "action_prompt": "Insert a W atom in the line between atoms at indices 23 and 60, and the inserted atom must be 3.38 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg20Si6H8O36\n_chemical_formula_sum \"Mg20 Si6 H8 O36\"\n_cell_length_a 5.163712\n_cell_length_b 8.828419\n_cell_length_c 14.134205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.163424 0.0 0.673395 1.0000\n Mg Mg2 1.0 0.836576 0.0 0.326605 1.0000\n Mg Mg3 1.0 0.663424 0.4999999999999999 0.826605 1.0000\n Mg Mg4 1.0 0.336576 0.4999999999999999 0.173395 1.0000\n Mg Mg5 1.0 0.654836 0.823932 0.6784119999999997 1.0000\n Mg Mg6 1.0 0.345164 0.823932 0.321588 1.0000\n Mg Mg7 1.0 0.154836 0.323932 0.8215879999999997 1.0000\n Mg Mg8 1.0 0.8451639999999999 0.323932 0.1784119999999999 1.0000\n Mg Mg9 1.0 0.154836 0.676068 0.8215879999999997 1.0000\n Mg Mg10 1.0 0.8451639999999999 0.676068 0.1784119999999999 1.0000\n Mg Mg11 1.0 0.654836 0.176068 0.6784119999999997 1.0000\n Mg Mg12 1.0 0.345164 0.176068 0.321588 1.0000\n Mg Mg13 1.0 0.0 0.180735 0.4999999999999998 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.680735 0.0 1.0000\n Mg Mg15 1.0 0.0 0.819265 0.4999999999999998 1.0000\n Mg Mg16 1.0 0.4999999999999999 0.319265 0.0 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.343876 0.4999999999999998 1.0000\n Mg Mg18 1.0 0.0 0.843876 0.0 1.0000\n Mg Mg19 1.0 0.4999999999999999 0.656124 0.4999999999999998 1.0000\n Mg Mg20 1.0 0.0 0.156124 0.0 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.4999999999999998 1.0000\n Si Si2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.48216 0.0 0.8759759999999996 1.0000\n Si Si4 1.0 0.51784 0.0 0.12402399999999995 1.0000\n Si Si5 1.0 0.98216 0.4999999999999999 0.6240239999999998 1.0000\n Si Si6 1.0 0.01784 0.4999999999999999 0.37597599999999987 1.0000\n H H1 1.0 0.919036 0.900034 0.8102529999999998 1.0000\n H H2 1.0 0.080964 0.900034 0.18974699999999992 1.0000\n H H3 1.0 0.41903599999999996 0.400034 0.6897469999999997 1.0000\n H H4 1.0 0.580964 0.400034 0.310253 1.0000\n H H5 1.0 0.41903599999999996 0.599966 0.6897469999999997 1.0000\n H H6 1.0 0.580964 0.599966 0.310253 1.0000\n H H7 1.0 0.919036 0.099966 0.8102529999999998 1.0000\n H H8 1.0 0.080964 0.099966 0.18974699999999992 1.0000\n O O1 1.0 0.790893 0.0 0.9119189999999997 1.0000\n O O2 1.0 0.209107 0.0 0.08808099999999999 1.0000\n O O3 1.0 0.290893 0.4999999999999999 0.588081 1.0000\n O O4 1.0 0.709107 0.4999999999999999 0.4119189999999998 1.0000\n O O5 1.0 0.803612 0.0 0.579148 1.0000\n O O6 1.0 0.196388 0.0 0.42085199999999984 1.0000\n O O7 1.0 0.303612 0.4999999999999999 0.920852 1.0000\n O O8 1.0 0.696388 0.4999999999999999 0.079148 1.0000\n O O9 1.0 0.477073 0.660841 0.7501739999999999 1.0000\n O O10 1.0 0.522927 0.660841 0.2498259999999999 1.0000\n O O11 1.0 0.9770729999999999 0.160841 0.7498259999999997 1.0000\n O O12 1.0 0.022927 0.160841 0.250174 1.0000\n O O13 1.0 0.9770729999999999 0.839159 0.7498259999999997 1.0000\n O O14 1.0 0.022927 0.839159 0.250174 1.0000\n O O15 1.0 0.477073 0.339159 0.7501739999999999 1.0000\n O O16 1.0 0.522927 0.339159 0.2498259999999999 1.0000\n O O17 1.0 0.355055 0.855513 0.573446 1.0000\n O O18 1.0 0.644945 0.855513 0.4265539999999999 1.0000\n O O19 1.0 0.855055 0.355513 0.926554 1.0000\n O O20 1.0 0.144945 0.355513 0.073446 1.0000\n O O21 1.0 0.855055 0.644487 0.926554 1.0000\n O O22 1.0 0.144945 0.644487 0.073446 1.0000\n O O23 1.0 0.355055 0.144487 0.573446 1.0000\n O O24 1.0 0.644945 0.144487 0.4265539999999999 1.0000\n O O25 1.0 0.329485 0.846543 0.9146649999999996 1.0000\n O O26 1.0 0.670515 0.846543 0.08533499999999997 1.0000\n O O27 1.0 0.829485 0.346543 0.5853349999999998 1.0000\n O O28 1.0 0.170515 0.346543 0.41466499999999984 1.0000\n O O29 1.0 0.829485 0.653457 0.5853349999999998 1.0000\n O O30 1.0 0.170515 0.653457 0.41466499999999984 1.0000\n O O31 1.0 0.329485 0.153457 0.9146649999999996 1.0000\n O O32 1.0 0.670515 0.153457 0.08533499999999997 1.0000\n O O33 1.0 0.48676499999999995 0.0 0.758241 1.0000\n O O34 1.0 0.513235 0.0 0.24175899999999995 1.0000\n O O35 1.0 0.986765 0.4999999999999999 0.741759 1.0000\n O O36 1.0 0.013235 0.4999999999999999 0.258241 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg20Si6H8O36W\n_chemical_formula_sum \"Mg20 Si6 H8 O36 W1\"\n_cell_length_a 5.163712\n_cell_length_b 8.828419\n_cell_length_c 14.134205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.163424 0.0 0.673395 1.0000\n Mg Mg2 1.0 0.836576 0.0 0.326605 1.0000\n Mg Mg3 1.0 0.663424 0.4999999999999999 0.826605 1.0000\n Mg Mg4 1.0 0.336576 0.4999999999999999 0.173395 1.0000\n Mg Mg5 1.0 0.654836 0.823932 0.6784119999999997 1.0000\n Mg Mg6 1.0 0.345164 0.823932 0.321588 1.0000\n Mg Mg7 1.0 0.154836 0.323932 0.8215879999999997 1.0000\n Mg Mg8 1.0 0.8451639999999999 0.323932 0.1784119999999999 1.0000\n Mg Mg9 1.0 0.154836 0.676068 0.8215879999999997 1.0000\n Mg Mg10 1.0 0.8451639999999999 0.676068 0.1784119999999999 1.0000\n Mg Mg11 1.0 0.654836 0.176068 0.6784119999999997 1.0000\n Mg Mg12 1.0 0.345164 0.176068 0.321588 1.0000\n Mg Mg13 1.0 0.0 0.180735 0.4999999999999998 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.680735 0.0 1.0000\n Mg Mg15 1.0 0.0 0.819265 0.4999999999999998 1.0000\n Mg Mg16 1.0 0.4999999999999999 0.319265 0.0 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.343876 0.4999999999999998 1.0000\n Mg Mg18 1.0 0.0 0.843876 0.0 1.0000\n Mg Mg19 1.0 0.4999999999999999 0.656124 0.4999999999999998 1.0000\n Mg Mg20 1.0 0.0 0.156124 0.0 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.4999999999999998 1.0000\n Si Si2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.48216 0.0 0.8759759999999996 1.0000\n Si Si4 1.0 0.51784 0.0 0.12402399999999995 1.0000\n Si Si5 1.0 0.98216 0.4999999999999999 0.6240239999999998 1.0000\n Si Si6 1.0 0.01784 0.4999999999999999 0.37597599999999987 1.0000\n H H1 1.0 0.919036 0.900034 0.8102529999999998 1.0000\n H H2 1.0 0.080964 0.900034 0.18974699999999992 1.0000\n H H3 1.0 0.41903599999999996 0.400034 0.6897469999999997 1.0000\n H H4 1.0 0.580964 0.400034 0.310253 1.0000\n H H5 1.0 0.41903599999999996 0.599966 0.6897469999999997 1.0000\n H H6 1.0 0.580964 0.599966 0.310253 1.0000\n H H7 1.0 0.919036 0.099966 0.8102529999999998 1.0000\n H H8 1.0 0.080964 0.099966 0.18974699999999992 1.0000\n O O1 1.0 0.790893 0.0 0.9119189999999997 1.0000\n O O2 1.0 0.209107 0.0 0.08808099999999999 1.0000\n O O3 1.0 0.290893 0.4999999999999999 0.588081 1.0000\n O O4 1.0 0.709107 0.4999999999999999 0.4119189999999998 1.0000\n O O5 1.0 0.803612 0.0 0.579148 1.0000\n O O6 1.0 0.196388 0.0 0.42085199999999984 1.0000\n O O7 1.0 0.303612 0.4999999999999999 0.920852 1.0000\n O O8 1.0 0.696388 0.4999999999999999 0.079148 1.0000\n O O9 1.0 0.477073 0.660841 0.7501739999999999 1.0000\n O O10 1.0 0.522927 0.660841 0.2498259999999999 1.0000\n O O11 1.0 0.9770729999999999 0.160841 0.7498259999999997 1.0000\n O O12 1.0 0.022927 0.160841 0.250174 1.0000\n O O13 1.0 0.9770729999999999 0.839159 0.7498259999999997 1.0000\n O O14 1.0 0.022927 0.839159 0.250174 1.0000\n O O15 1.0 0.477073 0.339159 0.7501739999999999 1.0000\n O O16 1.0 0.522927 0.339159 0.2498259999999999 1.0000\n O O17 1.0 0.355055 0.855513 0.573446 1.0000\n O O18 1.0 0.644945 0.855513 0.4265539999999999 1.0000\n O O19 1.0 0.855055 0.355513 0.926554 1.0000\n O O20 1.0 0.144945 0.355513 0.073446 1.0000\n O O21 1.0 0.855055 0.644487 0.926554 1.0000\n O O22 1.0 0.144945 0.644487 0.073446 1.0000\n O O23 1.0 0.355055 0.144487 0.573446 1.0000\n O O24 1.0 0.644945 0.144487 0.4265539999999999 1.0000\n O O25 1.0 0.329485 0.846543 0.9146649999999996 1.0000\n O O26 1.0 0.670515 0.846543 0.08533499999999997 1.0000\n O O27 1.0 0.829485 0.346543 0.5853349999999998 1.0000\n O O28 1.0 0.170515 0.346543 0.41466499999999984 1.0000\n O O29 1.0 0.829485 0.653457 0.5853349999999998 1.0000\n O O30 1.0 0.170515 0.653457 0.41466499999999984 1.0000\n O O31 1.0 0.329485 0.153457 0.9146649999999996 1.0000\n O O32 1.0 0.670515 0.153457 0.08533499999999997 1.0000\n O O33 1.0 0.48676499999999995 0.0 0.758241 1.0000\n O O34 1.0 0.513235 0.0 0.24175899999999995 1.0000\n O O35 1.0 0.986765 0.4999999999999999 0.741759 1.0000\n O O36 1.0 0.013235 0.4999999999999999 0.258241 1.0000\n W W1 1.0 0.66057341 0.158716694 0.33530443799999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ffc20c55-eb0a-4690-8650-b7085cc21062", "mp_id": "mp-2228948", "action_prompt": "Insert a Ge atom in the line between atoms at indices 3 and 6, and the inserted atom must be 2.05 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgSb2P2H2O10\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgSb2P2H2O10Ge\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10 Ge1\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n Ge Ge1 1.0 0.59759037256 0.40658997603 0.6645705737300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93942d95-4d23-4c89-98a1-fe1258f640cd", "mp_id": "mp-1045731", "action_prompt": "Insert a Bi atom in the line between atoms at indices 70 and 26, and the inserted atom must be 2.61 angstrom from atom at 70 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Sb8As16Se8O56Bi\n_chemical_formula_sum \"Ca8 Sb8 As16 Se8 O56 Bi1\"\n_cell_length_a 11.04231938\n_cell_length_b 13.262266809999998\n_cell_length_c 13.259987380000002\n_cell_angle_alpha 80.0333665\n_cell_angle_beta 65.41174568\n_cell_angle_gamma 65.4176655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1791369999999999 0.413753 0.28960500000000006 1.0000\n Ca Ca2 1.0 0.092862 0.289671 0.08621300000000001 1.0000\n Ca Ca3 1.0 0.5312029999999998 0.7896290000000001 0.5862140000000001 1.0000\n Ca Ca4 1.0 0.9071379999999991 0.710329 0.913787 1.0000\n Ca Ca5 1.0 0.8208629999999999 0.586247 0.710395 1.0000\n Ca Ca6 1.0 0.11738199999999997 0.913814 0.789651 1.0000\n Ca Ca7 1.0 0.46879699999999996 0.210371 0.413786 1.0000\n Ca Ca8 1.0 0.8826179999999999 0.08618600000000003 0.21034900000000004 1.0000\n Sb Sb1 1.0 0.29877499999999996 0.612765 0.7340110000000002 1.0000\n Sb Sb2 1.0 0.645584999999999 0.887218 0.765976 1.0000\n Sb Sb3 1.0 0.701225 0.387235 0.265989 1.0000\n Sb Sb4 1.0 0.9672249999999999 0.234066 0.387205 1.0000\n Sb Sb5 1.0 0.35441500000000004 0.112782 0.23402400000000004 1.0000\n Sb Sb6 1.0 0.032774999999999985 0.765934 0.6127950000000001 1.0000\n Sb Sb7 1.0 0.588575 0.265924 0.11266200000000001 1.0000\n Sb Sb8 1.0 0.41142499999999993 0.734076 0.887338 1.0000\n As As1 1.0 0.6287909999999999 0.43139700000000003 0.8372100000000002 1.0000\n As As2 1.0 0.898439 0.58274 0.216058 1.0000\n As As3 1.0 0.30277899999999985 0.082722 0.7160890000000002 1.0000\n As As4 1.0 0.4662010000000001 0.662569 0.4313250000000001 1.0000\n As As5 1.0 0.11456499999999999 0.283881 0.582636 1.0000\n As As6 1.0 0.897583 0.068522 0.6626160000000001 1.0000\n As As7 1.0 0.43977099999999997 0.162689 0.931362 1.0000\n As As8 1.0 0.8854349999999992 0.716119 0.41736400000000007 1.0000\n As As9 1.0 0.560229 0.837311 0.068638 1.0000\n As As10 1.0 0.10241700000000006 0.931478 0.337384 1.0000\n As As11 1.0 0.10156099999999993 0.4172600000000001 0.783942 1.0000\n As As12 1.0 0.9811259999999999 0.216037 0.9172820000000002 1.0000\n As As13 1.0 0.3712089999999999 0.568603 0.16279 1.0000\n As As14 1.0 0.6972209999999999 0.9172780000000001 0.283911 1.0000\n As As15 1.0 0.018873999999999943 0.7839630000000001 0.082718 1.0000\n As As16 1.0 0.5337989999999999 0.337431 0.568675 1.0000\n Se Se1 1.0 0.755221 0.485428 0.486554 1.0000\n Se Se2 1.0 0.727286 0.014734000000000002 0.013397000000000003 1.0000\n Se Se3 1.0 0.7580869999999997 0.9865510000000002 0.514564 1.0000\n Se Se4 1.0 0.7406469999999999 0.486602 0.014773000000000005 1.0000\n Se Se5 1.0 0.24191299999999993 0.013449000000000003 0.485436 1.0000\n Se Se6 1.0 0.24477899999999997 0.514572 0.513446 1.0000\n Se Se7 1.0 0.25935299999999983 0.513398 0.9852270000000003 1.0000\n Se Se8 1.0 0.27271399999999996 0.9852660000000001 0.986603 1.0000\n O O1 1.0 0.974683 0.848978 0.9688310000000001 1.0000\n O O2 1.0 0.10781599999999997 0.11232200000000002 0.803579 1.0000\n O O3 1.0 0.651296 0.90054 0.607396 1.0000\n O O4 1.0 0.1200589999999999 0.983149 0.20584800000000006 1.0000\n O O5 1.0 0.05191300000000002 0.607431 0.599351 1.0000\n O O6 1.0 0.7413629999999998 0.107396 0.099555 1.0000\n O O7 1.0 0.421747 0.514593 0.864768 1.0000\n O O8 1.0 0.6910689999999999 0.48326 0.7058120000000002 1.0000\n O O9 1.0 0.10769999999999987 0.7409840000000001 0.7333950000000002 1.0000\n O O10 1.0 0.32563099999999967 0.2941810000000001 0.9832070000000003 1.0000\n O O11 1.0 0.651345999999999 0.266609 0.240982 1.0000\n O O12 1.0 0.39690299999999995 0.7941350000000001 0.483026 1.0000\n O O13 1.0 0.8921839999999999 0.8876780000000002 0.19642100000000004 1.0000\n O O14 1.0 0.258637 0.892604 0.900445 1.0000\n O O15 1.0 0.9435369999999997 0.5311260000000001 0.8489790000000002 1.0000\n O O16 1.0 0.07885899999999993 0.964576 0.5973970000000001 1.0000\n O O17 1.0 0.976262 0.612445 0.30364100000000005 1.0000\n O O18 1.0 0.1987549999999999 0.014655 0.36489300000000013 1.0000\n O O19 1.0 0.05646300000000004 0.468874 0.151021 1.0000\n O O20 1.0 0.025317000000000006 0.151022 0.031169000000000002 1.0000\n O O21 1.0 0.563714 0.135145 0.014552000000000002 1.0000\n O O22 1.0 0.023737999999999863 0.387555 0.6963590000000002 1.0000\n O O23 1.0 0.8799409999999999 0.016851 0.7941520000000001 1.0000\n O O24 1.0 0.20754 0.349012 0.468779 1.0000\n O O25 1.0 0.35910499999999995 0.46478400000000003 0.09747500000000002 1.0000\n O O26 1.0 0.34865399999999985 0.733391 0.7590180000000001 1.0000\n O O27 1.0 0.5820110000000001 0.758956 0.766663 1.0000\n O O28 1.0 0.5434029999999999 0.597388 0.535396 1.0000\n O O29 1.0 0.15895900000000002 0.23340100000000003 0.258928 1.0000\n O O30 1.0 0.911405 0.696411 0.11233200000000002 1.0000\n O O31 1.0 0.8923 0.259016 0.266605 1.0000\n O O32 1.0 0.436286 0.864855 0.985448 1.0000\n O O33 1.0 0.456597 0.402612 0.464604 1.0000\n O O34 1.0 0.7201679999999993 0.803576 0.387621 1.0000\n O O35 1.0 0.6030969999999999 0.205865 0.5169740000000002 1.0000\n O O36 1.0 0.7133779999999998 0.364827 0.4854610000000001 1.0000\n O O37 1.0 0.34870400000000007 0.09946 0.392604 1.0000\n O O38 1.0 0.32385800000000003 0.09745 0.035309 1.0000\n O O39 1.0 0.6761419999999992 0.90255 0.964691 1.0000\n O O40 1.0 0.8408259999999999 0.4004960000000001 0.107425 1.0000\n O O41 1.0 0.5782529999999999 0.4854070000000001 0.135232 1.0000\n O O42 1.0 0.1591739999999999 0.599504 0.8925750000000003 1.0000\n O O43 1.0 0.8410409999999998 0.7665990000000003 0.741072 1.0000\n O O44 1.0 0.28662199999999993 0.635173 0.514539 1.0000\n O O45 1.0 0.9211409999999999 0.035424 0.402603 1.0000\n O O46 1.0 0.79246 0.650988 0.531221 1.0000\n O O47 1.0 0.6408949999999998 0.535216 0.9025250000000002 1.0000\n O O48 1.0 0.27983199999999997 0.19642400000000004 0.6123790000000001 1.0000\n O O49 1.0 0.30893099999999996 0.51674 0.294188 1.0000\n O O50 1.0 0.8012449999999998 0.985345 0.635107 1.0000\n O O51 1.0 0.323733 0.968817 0.650958 1.0000\n O O52 1.0 0.6762669999999998 0.031183000000000002 0.34904200000000013 1.0000\n O O53 1.0 0.9480870000000001 0.392569 0.400649 1.0000\n O O54 1.0 0.08859499999999992 0.303589 0.8876680000000001 1.0000\n O O55 1.0 0.417989 0.241044 0.23333700000000004 1.0000\n O O56 1.0 0.6743689999999998 0.7058190000000001 0.016793 1.0000\n Bi Bi1 1.0 0.6416357370000001 0.309179348 0.430600829 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a830a070-e1ed-496d-af77-bfac80497334", "mp_id": "mp-800838", "action_prompt": "Insert a Cf atom in the line between atoms at indices 36 and 15, and the inserted atom must be 3.68 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Al2P4H30O30\n_chemical_formula_sum \"Mn2 Al2 P4 H30 O30\"\n_cell_length_a 9.711474\n_cell_length_b 10.19269047\n_cell_length_c 7.01071954\n_cell_angle_alpha 109.53788970000001\n_cell_angle_beta 99.52596611\n_cell_angle_gamma 99.03570302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.949689 0.676967 0.301648 1.0000\n Mn Mn2 1.0 0.050311 0.323033 0.698352 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n Al Al2 1.0 0.4999999999999999 0.9999999999999998 0.49999999999999983 1.0000\n P P1 1.0 0.646864 0.258152 0.297509 1.0000\n P P2 1.0 0.253604 0.09609699999999997 0.298182 1.0000\n P P3 1.0 0.746396 0.9039029999999999 0.701818 1.0000\n P P4 1.0 0.353136 0.7418479999999997 0.7024909999999996 1.0000\n H H1 1.0 0.945642 0.66682 0.012597 1.0000\n H H2 1.0 0.7806609999999999 0.537775 0.003030999999999999 1.0000\n H H3 1.0 0.995073 0.17503799999999994 0.14918199999999998 1.0000\n H H4 1.0 0.468411 0.6857569999999998 0.06923399999999999 1.0000\n H H5 1.0 0.8577290000000001 0.22711799999999993 0.144837 1.0000\n H H6 1.0 0.448812 0.48288099999999995 0.13051999999999997 1.0000\n H H7 1.0 0.46095499999999995 0.08738499999999998 0.12297699999999998 1.0000\n H H8 1.0 0.19608199999999998 0.020317999999999996 0.057207 1.0000\n H H9 1.0 0.690935 0.721361 0.260454 1.0000\n H H10 1.0 0.21905599999999997 0.710964 0.307982 1.0000\n H H11 1.0 0.4420259999999999 0.6811819999999998 0.317296 1.0000\n H H12 1.0 0.7537189999999999 0.7912599999999997 0.420163 1.0000\n H H13 1.0 0.9188469999999999 0.264981 0.4056529999999999 1.0000\n H H14 1.0 0.16213 0.514421 0.372001 1.0000\n H H15 1.0 0.9711499999999998 0.8518979999999999 0.599098 1.0000\n H H16 1.0 0.028849999999999983 0.14810199999999998 0.40090199999999987 1.0000\n H H17 1.0 0.8378699999999999 0.485579 0.6279989999999998 1.0000\n H H18 1.0 0.08115300000000002 0.735019 0.594347 1.0000\n H H19 1.0 0.24628100000000006 0.20874 0.579837 1.0000\n H H20 1.0 0.557974 0.31881799999999993 0.682704 1.0000\n H H21 1.0 0.780944 0.28903599999999996 0.6920179999999998 1.0000\n H H22 1.0 0.309065 0.278639 0.739546 1.0000\n H H23 1.0 0.803918 0.9796819999999999 0.942793 1.0000\n H H24 1.0 0.539045 0.912615 0.8770229999999999 1.0000\n H H25 1.0 0.551188 0.517119 0.86948 1.0000\n H H26 1.0 0.142271 0.7728819999999997 0.855163 1.0000\n H H27 1.0 0.531589 0.31424299999999994 0.9307659999999999 1.0000\n H H28 1.0 0.00492699999999995 0.8249619999999998 0.850818 1.0000\n H H29 1.0 0.21933899999999995 0.4622249999999999 0.9969689999999998 1.0000\n H H30 1.0 0.054357999999999976 0.33317999999999987 0.9874029999999999 1.0000\n O O1 1.0 0.8770209999999999 0.602048 0.067467 1.0000\n O O2 1.0 0.91003 0.167572 0.08227399999999999 1.0000\n O O3 1.0 0.4023 0.577184 0.10325599999999997 1.0000\n O O4 1.0 0.565369 0.135461 0.132863 1.0000\n O O5 1.0 0.272372 0.12592799999999998 0.139969 1.0000\n O O6 1.0 0.781844 0.802541 0.328383 1.0000\n O O7 1.0 0.8041359999999997 0.35689499999999996 0.288282 1.0000\n O O8 1.0 0.09320600000000001 0.985852 0.28975 1.0000\n O O9 1.0 0.342178 0.965317 0.340739 1.0000\n O O10 1.0 0.13419799999999998 0.5820369999999999 0.298112 1.0000\n O O11 1.0 0.576363 0.41548799999999997 0.338383 1.0000\n O O12 1.0 0.48012999999999967 0.7207069999999999 0.420874 1.0000\n O O13 1.0 0.633308 0.10161799999999999 0.391284 1.0000\n O O14 1.0 0.0066949999999999996 0.257543 0.460781 1.0000\n O O15 1.0 0.3098040000000001 0.314013 0.397484 1.0000\n O O16 1.0 0.690196 0.6859869999999999 0.602516 1.0000\n O O17 1.0 0.9933049999999997 0.7424569999999999 0.539219 1.0000\n O O18 1.0 0.3666920000000001 0.898382 0.608716 1.0000\n O O19 1.0 0.51987 0.2792929999999999 0.5791259999999999 1.0000\n O O20 1.0 0.42363699999999993 0.5845119999999999 0.661617 1.0000\n O O21 1.0 0.8658019999999998 0.417963 0.701888 1.0000\n O O22 1.0 0.657822 0.034683 0.659261 1.0000\n O O23 1.0 0.9067939999999999 0.014147999999999999 0.71025 1.0000\n O O24 1.0 0.195864 0.643105 0.711718 1.0000\n O O25 1.0 0.218156 0.197459 0.671617 1.0000\n O O26 1.0 0.727628 0.8740719999999998 0.860031 1.0000\n O O27 1.0 0.43463099999999993 0.8645389999999998 0.867137 1.0000\n O O28 1.0 0.5977 0.422816 0.896744 1.0000\n O O29 1.0 0.08996999999999995 0.832428 0.9177259999999998 1.0000\n O O30 1.0 0.12297900000000003 0.397952 0.932533 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Al2P4H30O30Cf\n_chemical_formula_sum \"Mn2 Al2 P4 H30 O30 Cf1\"\n_cell_length_a 9.711474\n_cell_length_b 10.19269047\n_cell_length_c 7.01071954\n_cell_angle_alpha 109.53788970000001\n_cell_angle_beta 99.52596611\n_cell_angle_gamma 99.03570302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.949689 0.676967 0.301648 1.0000\n Mn Mn2 1.0 0.050311 0.323033 0.698352 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n Al Al2 1.0 0.4999999999999999 0.9999999999999998 0.49999999999999983 1.0000\n P P1 1.0 0.646864 0.258152 0.297509 1.0000\n P P2 1.0 0.253604 0.09609699999999997 0.298182 1.0000\n P P3 1.0 0.746396 0.9039029999999999 0.701818 1.0000\n P P4 1.0 0.353136 0.7418479999999997 0.7024909999999996 1.0000\n H H1 1.0 0.945642 0.66682 0.012597 1.0000\n H H2 1.0 0.7806609999999999 0.537775 0.003030999999999999 1.0000\n H H3 1.0 0.995073 0.17503799999999994 0.14918199999999998 1.0000\n H H4 1.0 0.468411 0.6857569999999998 0.06923399999999999 1.0000\n H H5 1.0 0.8577290000000001 0.22711799999999993 0.144837 1.0000\n H H6 1.0 0.448812 0.48288099999999995 0.13051999999999997 1.0000\n H H7 1.0 0.46095499999999995 0.08738499999999998 0.12297699999999998 1.0000\n H H8 1.0 0.19608199999999998 0.020317999999999996 0.057207 1.0000\n H H9 1.0 0.690935 0.721361 0.260454 1.0000\n H H10 1.0 0.21905599999999997 0.710964 0.307982 1.0000\n H H11 1.0 0.4420259999999999 0.6811819999999998 0.317296 1.0000\n H H12 1.0 0.7537189999999999 0.7912599999999997 0.420163 1.0000\n H H13 1.0 0.9188469999999999 0.264981 0.4056529999999999 1.0000\n H H14 1.0 0.16213 0.514421 0.372001 1.0000\n H H15 1.0 0.9711499999999998 0.8518979999999999 0.599098 1.0000\n H H16 1.0 0.028849999999999983 0.14810199999999998 0.40090199999999987 1.0000\n H H17 1.0 0.8378699999999999 0.485579 0.6279989999999998 1.0000\n H H18 1.0 0.08115300000000002 0.735019 0.594347 1.0000\n H H19 1.0 0.24628100000000006 0.20874 0.579837 1.0000\n H H20 1.0 0.557974 0.31881799999999993 0.682704 1.0000\n H H21 1.0 0.780944 0.28903599999999996 0.6920179999999998 1.0000\n H H22 1.0 0.309065 0.278639 0.739546 1.0000\n H H23 1.0 0.803918 0.9796819999999999 0.942793 1.0000\n H H24 1.0 0.539045 0.912615 0.8770229999999999 1.0000\n H H25 1.0 0.551188 0.517119 0.86948 1.0000\n H H26 1.0 0.142271 0.7728819999999997 0.855163 1.0000\n H H27 1.0 0.531589 0.31424299999999994 0.9307659999999999 1.0000\n H H28 1.0 0.00492699999999995 0.8249619999999998 0.850818 1.0000\n H H29 1.0 0.21933899999999995 0.4622249999999999 0.9969689999999998 1.0000\n H H30 1.0 0.054357999999999976 0.33317999999999987 0.9874029999999999 1.0000\n O O1 1.0 0.8770209999999999 0.602048 0.067467 1.0000\n O O2 1.0 0.91003 0.167572 0.08227399999999999 1.0000\n O O3 1.0 0.4023 0.577184 0.10325599999999997 1.0000\n O O4 1.0 0.565369 0.135461 0.132863 1.0000\n O O5 1.0 0.272372 0.12592799999999998 0.139969 1.0000\n O O6 1.0 0.781844 0.802541 0.328383 1.0000\n O O7 1.0 0.8041359999999997 0.35689499999999996 0.288282 1.0000\n O O8 1.0 0.09320600000000001 0.985852 0.28975 1.0000\n O O9 1.0 0.342178 0.965317 0.340739 1.0000\n O O10 1.0 0.13419799999999998 0.5820369999999999 0.298112 1.0000\n O O11 1.0 0.576363 0.41548799999999997 0.338383 1.0000\n O O12 1.0 0.48012999999999967 0.7207069999999999 0.420874 1.0000\n O O13 1.0 0.633308 0.10161799999999999 0.391284 1.0000\n O O14 1.0 0.0066949999999999996 0.257543 0.460781 1.0000\n O O15 1.0 0.3098040000000001 0.314013 0.397484 1.0000\n O O16 1.0 0.690196 0.6859869999999999 0.602516 1.0000\n O O17 1.0 0.9933049999999997 0.7424569999999999 0.539219 1.0000\n O O18 1.0 0.3666920000000001 0.898382 0.608716 1.0000\n O O19 1.0 0.51987 0.2792929999999999 0.5791259999999999 1.0000\n O O20 1.0 0.42363699999999993 0.5845119999999999 0.661617 1.0000\n O O21 1.0 0.8658019999999998 0.417963 0.701888 1.0000\n O O22 1.0 0.657822 0.034683 0.659261 1.0000\n O O23 1.0 0.9067939999999999 0.014147999999999999 0.71025 1.0000\n O O24 1.0 0.195864 0.643105 0.711718 1.0000\n O O25 1.0 0.218156 0.197459 0.671617 1.0000\n O O26 1.0 0.727628 0.8740719999999998 0.860031 1.0000\n O O27 1.0 0.43463099999999993 0.8645389999999998 0.867137 1.0000\n O O28 1.0 0.5977 0.422816 0.896744 1.0000\n O O29 1.0 0.08996999999999995 0.832428 0.9177259999999998 1.0000\n O O30 1.0 0.12297900000000003 0.397952 0.932533 1.0000\n Cf Cf1 1.0 0.20631507999999996 0.2147570799999999 0.4707022799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab785088-dfcc-42fa-bd0d-4105c7b1ddc9", "mp_id": "mp-556061", "action_prompt": "Insert a Co atom in the line between atoms at indices 15 and 32, and the inserted atom must be 5.83 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Sb8F44\n_chemical_formula_sum \"Cs4 Sb8 F44\"\n_cell_length_a 14.12716114\n_cell_length_b 7.66997476\n_cell_length_c 9.43926264\n_cell_angle_alpha 65.52848727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62957119 0.7341127499999996 0.27499895999999985 1.0000\n Cs Cs2 1.0 0.37042881 0.2658872500000001 0.72500104 1.0000\n Cs Cs3 1.0 0.87042881 0.7341127499999993 0.77499896 1.0000\n Cs Cs4 1.0 0.12957119 0.26588725 0.22500104 1.0000\n Sb Sb1 1.0 0.95169726 0.73650213 0.24206304999999997 1.0000\n Sb Sb2 1.0 0.04830274000000001 0.2634978700000002 0.7579369499999998 1.0000\n Sb Sb3 1.0 0.54830274 0.7365021300000001 0.74206305 1.0000\n Sb Sb4 1.0 0.80481741 0.27709368999999984 0.3081512 1.0000\n Sb Sb5 1.0 0.19518259000000002 0.7229063099999997 0.6918488 1.0000\n Sb Sb6 1.0 0.3048174100000001 0.7229063099999997 0.1918488 1.0000\n Sb Sb7 1.0 0.6951825900000002 0.2770936900000001 0.8081511999999998 1.0000\n Sb Sb8 1.0 0.45169726 0.26349787 0.25793695 1.0000\n F F1 1.0 0.36235164 0.8828935799999996 0.00314007 1.0000\n F F2 1.0 0.9473407200000004 0.41617927999999993 0.64389155 1.0000\n F F3 1.0 0.5268549 0.043308389999999995 0.34517497 1.0000\n F F4 1.0 0.74215196 0.08087445999999991 0.27737774 1.0000\n F F5 1.0 0.25784804 0.9191255399999998 0.72262226 1.0000\n F F6 1.0 0.87120506 0.4933756799999997 0.34474082 1.0000\n F F7 1.0 0.75784804 0.08087446000000015 0.7773777399999998 1.0000\n F F8 1.0 0.79740347 0.31879883999999997 0.91754048 1.0000\n F F9 1.0 0.24215196 0.9191255399999999 0.22262226 1.0000\n F F10 1.0 0.4731451 0.95669161 0.65482503 1.0000\n F F11 1.0 0.20259653 0.68120116 0.08245951999999997 1.0000\n F F12 1.0 0.33981095 0.15014477000000004 0.3643841499999999 1.0000\n F F13 1.0 0.55265928 0.41617928 0.14389155 1.0000\n F F14 1.0 0.13764836 0.8828935799999994 0.50314007 1.0000\n F F15 1.0 0.7389793100000001 0.48203171999999966 0.62694261 1.0000\n F F16 1.0 0.23897931 0.51796828 0.87305739 1.0000\n F F17 1.0 0.44734072000000014 0.58382072 0.85610845 1.0000\n F F18 1.0 0.97634748 0.6478079899999997 0.0870148 1.0000\n F F19 1.0 0.41489186 0.7402266499999999 0.29655186 1.0000\n F F20 1.0 0.29740347 0.68120116 0.58245952 1.0000\n F F21 1.0 0.58650336 0.7904984599999993 0.91027813 1.0000\n F F22 1.0 0.02365252 0.35219201000000017 0.9129851999999997 1.0000\n F F23 1.0 0.16018905 0.15014476999999998 0.86438415 1.0000\n F F24 1.0 0.8623516400000002 0.11710642000000003 0.49685993 1.0000\n F F25 1.0 0.70259653 0.3187988400000001 0.4175404799999999 1.0000\n F F26 1.0 0.6287949400000001 0.4933756799999997 0.84474082 1.0000\n F F27 1.0 0.08650336000000003 0.20950153999999999 0.58972187 1.0000\n F F28 1.0 0.9731451000000001 0.04330839000000002 0.84517497 1.0000\n F F29 1.0 0.63764836 0.11710642000000006 0.9968599299999998 1.0000\n F F30 1.0 0.58510814 0.2597733500000001 0.7034481399999998 1.0000\n F F31 1.0 0.9134966400000001 0.7904984599999997 0.41027813 1.0000\n F F32 1.0 0.76102069 0.48203171999999983 0.12694260999999996 1.0000\n F F33 1.0 0.05265928 0.58382072 0.35610845 1.0000\n F F34 1.0 0.37120506 0.50662432 0.15525918 1.0000\n F F35 1.0 0.26102069 0.51796828 0.37305738999999993 1.0000\n F F36 1.0 0.47634748 0.35219201 0.4129852 1.0000\n F F37 1.0 0.41349664 0.20950153999999993 0.08972187 1.0000\n F F38 1.0 0.52365252 0.64780799 0.5870148 1.0000\n F F39 1.0 0.026854900000000008 0.9566916099999997 0.15482503 1.0000\n F F40 1.0 0.66018905 0.8498552299999993 0.63561585 1.0000\n F F41 1.0 0.8398109500000002 0.8498552299999994 0.13561584999999998 1.0000\n F F42 1.0 0.91489186 0.25977335 0.20344814 1.0000\n F F43 1.0 0.12879494 0.50662432 0.65525918 1.0000\n F F44 1.0 0.08510814 0.74022665 0.79655186 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Sb8F44Co\n_chemical_formula_sum \"Cs4 Sb8 F44 Co1\"\n_cell_length_a 14.12716114\n_cell_length_b 7.66997476\n_cell_length_c 9.43926264\n_cell_angle_alpha 65.52848727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62957119 0.7341127499999996 0.27499895999999985 1.0000\n Cs Cs2 1.0 0.37042881 0.2658872500000001 0.72500104 1.0000\n Cs Cs3 1.0 0.87042881 0.7341127499999993 0.77499896 1.0000\n Cs Cs4 1.0 0.12957119 0.26588725 0.22500104 1.0000\n Sb Sb1 1.0 0.95169726 0.73650213 0.24206304999999997 1.0000\n Sb Sb2 1.0 0.04830274000000001 0.2634978700000002 0.7579369499999998 1.0000\n Sb Sb3 1.0 0.54830274 0.7365021300000001 0.74206305 1.0000\n Sb Sb4 1.0 0.80481741 0.27709368999999984 0.3081512 1.0000\n Sb Sb5 1.0 0.19518259000000002 0.7229063099999997 0.6918488 1.0000\n Sb Sb6 1.0 0.3048174100000001 0.7229063099999997 0.1918488 1.0000\n Sb Sb7 1.0 0.6951825900000002 0.2770936900000001 0.8081511999999998 1.0000\n Sb Sb8 1.0 0.45169726 0.26349787 0.25793695 1.0000\n F F1 1.0 0.36235164 0.8828935799999996 0.00314007 1.0000\n F F2 1.0 0.9473407200000004 0.41617927999999993 0.64389155 1.0000\n F F3 1.0 0.5268549 0.043308389999999995 0.34517497 1.0000\n F F4 1.0 0.74215196 0.08087445999999991 0.27737774 1.0000\n F F5 1.0 0.25784804 0.9191255399999998 0.72262226 1.0000\n F F6 1.0 0.87120506 0.4933756799999997 0.34474082 1.0000\n F F7 1.0 0.75784804 0.08087446000000015 0.7773777399999998 1.0000\n F F8 1.0 0.79740347 0.31879883999999997 0.91754048 1.0000\n F F9 1.0 0.24215196 0.9191255399999999 0.22262226 1.0000\n F F10 1.0 0.4731451 0.95669161 0.65482503 1.0000\n F F11 1.0 0.20259653 0.68120116 0.08245951999999997 1.0000\n F F12 1.0 0.33981095 0.15014477000000004 0.3643841499999999 1.0000\n F F13 1.0 0.55265928 0.41617928 0.14389155 1.0000\n F F14 1.0 0.13764836 0.8828935799999994 0.50314007 1.0000\n F F15 1.0 0.7389793100000001 0.48203171999999966 0.62694261 1.0000\n F F16 1.0 0.23897931 0.51796828 0.87305739 1.0000\n F F17 1.0 0.44734072000000014 0.58382072 0.85610845 1.0000\n F F18 1.0 0.97634748 0.6478079899999997 0.0870148 1.0000\n F F19 1.0 0.41489186 0.7402266499999999 0.29655186 1.0000\n F F20 1.0 0.29740347 0.68120116 0.58245952 1.0000\n F F21 1.0 0.58650336 0.7904984599999993 0.91027813 1.0000\n F F22 1.0 0.02365252 0.35219201000000017 0.9129851999999997 1.0000\n F F23 1.0 0.16018905 0.15014476999999998 0.86438415 1.0000\n F F24 1.0 0.8623516400000002 0.11710642000000003 0.49685993 1.0000\n F F25 1.0 0.70259653 0.3187988400000001 0.4175404799999999 1.0000\n F F26 1.0 0.6287949400000001 0.4933756799999997 0.84474082 1.0000\n F F27 1.0 0.08650336000000003 0.20950153999999999 0.58972187 1.0000\n F F28 1.0 0.9731451000000001 0.04330839000000002 0.84517497 1.0000\n F F29 1.0 0.63764836 0.11710642000000006 0.9968599299999998 1.0000\n F F30 1.0 0.58510814 0.2597733500000001 0.7034481399999998 1.0000\n F F31 1.0 0.9134966400000001 0.7904984599999997 0.41027813 1.0000\n F F32 1.0 0.76102069 0.48203171999999983 0.12694260999999996 1.0000\n F F33 1.0 0.05265928 0.58382072 0.35610845 1.0000\n F F34 1.0 0.37120506 0.50662432 0.15525918 1.0000\n F F35 1.0 0.26102069 0.51796828 0.37305738999999993 1.0000\n F F36 1.0 0.47634748 0.35219201 0.4129852 1.0000\n F F37 1.0 0.41349664 0.20950153999999993 0.08972187 1.0000\n F F38 1.0 0.52365252 0.64780799 0.5870148 1.0000\n F F39 1.0 0.026854900000000008 0.9566916099999997 0.15482503 1.0000\n F F40 1.0 0.66018905 0.8498552299999993 0.63561585 1.0000\n F F41 1.0 0.8398109500000002 0.8498552299999994 0.13561584999999998 1.0000\n F F42 1.0 0.91489186 0.25977335 0.20344814 1.0000\n F F43 1.0 0.12879494 0.50662432 0.65525918 1.0000\n F F44 1.0 0.08510814 0.74022665 0.79655186 1.0000\n Co Co1 1.0 0.6500079888 0.5009718679999996 0.65205477088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c16bda3b-eb97-4d9f-a7d0-48dd94a82843", "mp_id": "mp-1042925", "action_prompt": "Insert a Ra atom in the line between atoms at indices 28 and 43, and the inserted atom must be 2.60 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4V4As8O28\n_chemical_formula_sum \"Ca4 V4 As8 O28\"\n_cell_length_a 8.578659\n_cell_length_b 8.136143\n_cell_length_c 10.65287533\n_cell_angle_alpha 60.72981673999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.067852 0.7406780000000001 0.905021 1.0000\n Ca Ca2 1.0 0.567852 0.259322 0.594979 1.0000\n Ca Ca3 1.0 0.932148 0.259322 0.094979 1.0000\n Ca Ca4 1.0 0.432148 0.740678 0.405021 1.0000\n V V1 1.0 0.9365729999999999 0.201085 0.7158699999999999 1.0000\n V V2 1.0 0.436573 0.7989149999999999 0.78413 1.0000\n V V3 1.0 0.063427 0.798915 0.28413 1.0000\n V V4 1.0 0.563427 0.201085 0.21587 1.0000\n As As1 1.0 0.761828 0.5517990000000002 0.7503649999999998 1.0000\n As As2 1.0 0.261828 0.44820100000000007 0.749635 1.0000\n As As3 1.0 0.238172 0.44820100000000007 0.249635 1.0000\n As As4 1.0 0.738172 0.551799 0.250365 1.0000\n As As5 1.0 0.684273 0.9515280000000006 0.955803 1.0000\n As As6 1.0 0.184273 0.04847199999999997 0.544197 1.0000\n As As7 1.0 0.315727 0.048472 0.044197 1.0000\n As As8 1.0 0.815727 0.951528 0.455803 1.0000\n O O1 1.0 0.665434 0.23883700000000002 0.070768 1.0000\n O O2 1.0 0.165434 0.761163 0.429232 1.0000\n O O3 1.0 0.334566 0.7611630000000001 0.929232 1.0000\n O O4 1.0 0.834566 0.23883700000000002 0.570768 1.0000\n O O5 1.0 0.578947 0.6332699999999999 0.75712 1.0000\n O O6 1.0 0.078947 0.36673 0.74288 1.0000\n O O7 1.0 0.42105299999999996 0.36673 0.24288 1.0000\n O O8 1.0 0.921053 0.63327 0.25712 1.0000\n O O9 1.0 0.888487 0.5555140000000001 0.872083 1.0000\n O O10 1.0 0.388487 0.444486 0.627917 1.0000\n O O11 1.0 0.111513 0.44448600000000005 0.127917 1.0000\n O O12 1.0 0.611513 0.555514 0.372083 1.0000\n O O13 1.0 0.819201 0.6870380000000001 0.569052 1.0000\n O O14 1.0 0.319201 0.3129619999999999 0.9309480000000001 1.0000\n O O15 1.0 0.180799 0.3129620000000001 0.430948 1.0000\n O O16 1.0 0.680799 0.687038 0.069052 1.0000\n O O17 1.0 0.900652 0.961853 0.299492 1.0000\n O O18 1.0 0.400652 0.03814700000000009 0.20050799999999996 1.0000\n O O19 1.0 0.099348 0.03814700000000004 0.7005079999999999 1.0000\n O O20 1.0 0.599348 0.961853 0.799492 1.0000\n O O21 1.0 0.749608 0.3302910000000001 0.26780199999999993 1.0000\n O O22 1.0 0.249608 0.669709 0.232198 1.0000\n O O23 1.0 0.250392 0.669709 0.732198 1.0000\n O O24 1.0 0.750392 0.330291 0.767802 1.0000\n O O25 1.0 0.615394 0.972689 0.392675 1.0000\n O O26 1.0 0.115394 0.027310999999999995 0.107325 1.0000\n O O27 1.0 0.384606 0.027311000000000103 0.607325 1.0000\n O O28 1.0 0.884606 0.9726890000000001 0.8926749999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4V4As8O28Ra\n_chemical_formula_sum \"Ca4 V4 As8 O28 Ra1\"\n_cell_length_a 8.578659\n_cell_length_b 8.136143\n_cell_length_c 10.65287533\n_cell_angle_alpha 60.72981673999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.067852 0.7406780000000001 0.905021 1.0000\n Ca Ca2 1.0 0.567852 0.259322 0.594979 1.0000\n Ca Ca3 1.0 0.932148 0.259322 0.094979 1.0000\n Ca Ca4 1.0 0.432148 0.740678 0.405021 1.0000\n V V1 1.0 0.9365729999999999 0.201085 0.7158699999999999 1.0000\n V V2 1.0 0.436573 0.7989149999999999 0.78413 1.0000\n V V3 1.0 0.063427 0.798915 0.28413 1.0000\n V V4 1.0 0.563427 0.201085 0.21587 1.0000\n As As1 1.0 0.761828 0.5517990000000002 0.7503649999999998 1.0000\n As As2 1.0 0.261828 0.44820100000000007 0.749635 1.0000\n As As3 1.0 0.238172 0.44820100000000007 0.249635 1.0000\n As As4 1.0 0.738172 0.551799 0.250365 1.0000\n As As5 1.0 0.684273 0.9515280000000006 0.955803 1.0000\n As As6 1.0 0.184273 0.04847199999999997 0.544197 1.0000\n As As7 1.0 0.315727 0.048472 0.044197 1.0000\n As As8 1.0 0.815727 0.951528 0.455803 1.0000\n O O1 1.0 0.665434 0.23883700000000002 0.070768 1.0000\n O O2 1.0 0.165434 0.761163 0.429232 1.0000\n O O3 1.0 0.334566 0.7611630000000001 0.929232 1.0000\n O O4 1.0 0.834566 0.23883700000000002 0.570768 1.0000\n O O5 1.0 0.578947 0.6332699999999999 0.75712 1.0000\n O O6 1.0 0.078947 0.36673 0.74288 1.0000\n O O7 1.0 0.42105299999999996 0.36673 0.24288 1.0000\n O O8 1.0 0.921053 0.63327 0.25712 1.0000\n O O9 1.0 0.888487 0.5555140000000001 0.872083 1.0000\n O O10 1.0 0.388487 0.444486 0.627917 1.0000\n O O11 1.0 0.111513 0.44448600000000005 0.127917 1.0000\n O O12 1.0 0.611513 0.555514 0.372083 1.0000\n O O13 1.0 0.819201 0.6870380000000001 0.569052 1.0000\n O O14 1.0 0.319201 0.3129619999999999 0.9309480000000001 1.0000\n O O15 1.0 0.180799 0.3129620000000001 0.430948 1.0000\n O O16 1.0 0.680799 0.687038 0.069052 1.0000\n O O17 1.0 0.900652 0.961853 0.299492 1.0000\n O O18 1.0 0.400652 0.03814700000000009 0.20050799999999996 1.0000\n O O19 1.0 0.099348 0.03814700000000004 0.7005079999999999 1.0000\n O O20 1.0 0.599348 0.961853 0.799492 1.0000\n O O21 1.0 0.749608 0.3302910000000001 0.26780199999999993 1.0000\n O O22 1.0 0.249608 0.669709 0.232198 1.0000\n O O23 1.0 0.250392 0.669709 0.732198 1.0000\n O O24 1.0 0.750392 0.330291 0.767802 1.0000\n O O25 1.0 0.615394 0.972689 0.392675 1.0000\n O O26 1.0 0.115394 0.027310999999999995 0.107325 1.0000\n O O27 1.0 0.384606 0.027311000000000103 0.607325 1.0000\n O O28 1.0 0.884606 0.9726890000000001 0.8926749999999999 1.0000\n Ra Ra1 1.0 0.852884575 0.8341482650000002 0.7357178449999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f84b734a-068c-4bc5-83b4-5c13d3c8623a", "mp_id": "mp-1207874", "action_prompt": "Insert a Tb atom in the line between atoms at indices 21 and 12, and the inserted atom must be 0.95 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Si7Ni16\n_chemical_formula_sum \"Y6 Si7 Ni16\"\n_cell_length_a 8.3055221\n_cell_length_b 8.3055221\n_cell_length_c 8.3055221\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7101789999999999 0.289821 0.289821 1.0000\n Y Y2 1.0 0.28982100000000005 0.710179 0.710179 1.0000\n Y Y3 1.0 0.289821 0.710179 0.289821 1.0000\n Y Y4 1.0 0.7101790000000001 0.289821 0.710179 1.0000\n Y Y5 1.0 0.289821 0.289821 0.710179 1.0000\n Y Y6 1.0 0.7101790000000001 0.710179 0.289821 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si2 1.0 0.9999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n Si Si3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Si Si7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.32773800000000003 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni2 1.0 0.6722620000000001 0.672262 0.672262 1.0000\n Ni Ni3 1.0 0.327738 0.327738 0.016787 1.0000\n Ni Ni4 1.0 0.327738 0.01678700000000002 0.3277379999999999 1.0000\n Ni Ni5 1.0 0.6722620000000002 0.6722619999999999 0.983213 1.0000\n Ni Ni6 1.0 0.672262 0.983213 0.672262 1.0000\n Ni Ni7 1.0 0.01678699999999998 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni8 1.0 0.9832130000000001 0.672262 0.672262 1.0000\n Ni Ni9 1.0 0.12065699999999997 0.12065700000000001 0.120657 1.0000\n Ni Ni10 1.0 0.8793430000000001 0.8793429999999999 0.879343 1.0000\n Ni Ni11 1.0 0.12065700000000003 0.12065699999999996 0.63803 1.0000\n Ni Ni12 1.0 0.12065700000000003 0.63803 0.120657 1.0000\n Ni Ni13 1.0 0.8793430000000002 0.8793430000000001 0.36197 1.0000\n Ni Ni14 1.0 0.8793430000000001 0.36196999999999996 0.879343 1.0000\n Ni Ni15 1.0 0.63803 0.12065700000000001 0.120657 1.0000\n Ni Ni16 1.0 0.3619700000000001 0.8793429999999999 0.879343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Si7Ni16Tb\n_chemical_formula_sum \"Y6 Si7 Ni16 Tb1\"\n_cell_length_a 8.3055221\n_cell_length_b 8.3055221\n_cell_length_c 8.3055221\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7101789999999999 0.289821 0.289821 1.0000\n Y Y2 1.0 0.28982100000000005 0.710179 0.710179 1.0000\n Y Y3 1.0 0.289821 0.710179 0.289821 1.0000\n Y Y4 1.0 0.7101790000000001 0.289821 0.710179 1.0000\n Y Y5 1.0 0.289821 0.289821 0.710179 1.0000\n Y Y6 1.0 0.7101790000000001 0.710179 0.289821 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si2 1.0 0.9999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n Si Si3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Si Si7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.32773800000000003 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni2 1.0 0.6722620000000001 0.672262 0.672262 1.0000\n Ni Ni3 1.0 0.327738 0.327738 0.016787 1.0000\n Ni Ni4 1.0 0.327738 0.01678700000000002 0.3277379999999999 1.0000\n Ni Ni5 1.0 0.6722620000000002 0.6722619999999999 0.983213 1.0000\n Ni Ni6 1.0 0.672262 0.983213 0.672262 1.0000\n Ni Ni7 1.0 0.01678699999999998 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni8 1.0 0.9832130000000001 0.672262 0.672262 1.0000\n Ni Ni9 1.0 0.12065699999999997 0.12065700000000001 0.120657 1.0000\n Ni Ni10 1.0 0.8793430000000001 0.8793429999999999 0.879343 1.0000\n Ni Ni11 1.0 0.12065700000000003 0.12065699999999996 0.63803 1.0000\n Ni Ni12 1.0 0.12065700000000003 0.63803 0.120657 1.0000\n Ni Ni13 1.0 0.8793430000000002 0.8793430000000001 0.36197 1.0000\n Ni Ni14 1.0 0.8793430000000001 0.36196999999999996 0.879343 1.0000\n Ni Ni15 1.0 0.63803 0.12065700000000001 0.120657 1.0000\n Ni Ni16 1.0 0.3619700000000001 0.8793429999999999 0.879343 1.0000\n Tb Tb1 1.0 0.07384208399999999 0.073842084 0.073842084 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3776bfa-1508-4f0d-bef6-4b7e50074c91", "mp_id": "mp-17777", "action_prompt": "Insert a Ru atom in the line between atoms at indices 24 and 19, and the inserted atom must be 1.34 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr10As6O24F2\n_chemical_formula_sum \"Sr10 As6 O24 F2\"\n_cell_length_a 10.16641641\n_cell_length_b 10.16641641\n_cell_length_c 7.49607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.752024 0.7586009999999997 0.24999999999999992 1.0000\n Sr Sr2 1.0 0.006576999999999986 0.24797599999999997 0.24999999999999992 1.0000\n Sr Sr3 1.0 0.758601 0.006576999999999999 0.75 1.0000\n Sr Sr4 1.0 0.993423 0.752024 0.75 1.0000\n Sr Sr5 1.0 0.24797600000000003 0.24139900000000003 0.75 1.0000\n Sr Sr6 1.0 0.2413989999999998 0.9934229999999998 0.24999999999999992 1.0000\n Sr Sr7 1.0 0.333333 0.666667 0.49941599999999997 1.0000\n Sr Sr8 1.0 0.666667 0.33333299999999993 0.9994159999999996 1.0000\n Sr Sr9 1.0 0.666667 0.33333299999999993 0.5005839999999999 1.0000\n Sr Sr10 1.0 0.333333 0.666667 0.0005839999999999997 1.0000\n As As1 1.0 0.630875 0.029899 0.24999999999999992 1.0000\n As As2 1.0 0.9701010000000001 0.6009759999999998 0.24999999999999992 1.0000\n As As3 1.0 0.600976 0.630875 0.75 1.0000\n As As4 1.0 0.369125 0.970101 0.75 1.0000\n As As5 1.0 0.029898999999999995 0.399024 0.75 1.0000\n As As6 1.0 0.399024 0.369125 0.24999999999999992 1.0000\n O O1 1.0 0.678354 0.514145 0.75 1.0000\n O O2 1.0 0.46992999999999996 0.874664 0.75 1.0000\n O O3 1.0 0.342498 0.251552 0.4335789999999999 1.0000\n O O4 1.0 0.09094599999999994 0.3424979999999999 0.933579 1.0000\n O O5 1.0 0.2515519999999998 0.9090539999999999 0.933579 1.0000\n O O6 1.0 0.748448 0.090946 0.4335789999999999 1.0000\n O O7 1.0 0.909054 0.657502 0.4335789999999999 1.0000\n O O8 1.0 0.657502 0.7484479999999999 0.933579 1.0000\n O O9 1.0 0.657502 0.7484479999999999 0.5664209999999996 1.0000\n O O10 1.0 0.909054 0.657502 0.066421 1.0000\n O O11 1.0 0.748448 0.090946 0.066421 1.0000\n O O12 1.0 0.2515519999999998 0.9090539999999999 0.5664209999999996 1.0000\n O O13 1.0 0.1253360000000001 0.595266 0.75 1.0000\n O O14 1.0 0.342498 0.251552 0.066421 1.0000\n O O15 1.0 0.4047339999999999 0.53007 0.75 1.0000\n O O16 1.0 0.8746639999999999 0.404734 0.24999999999999992 1.0000\n O O17 1.0 0.321646 0.485855 0.24999999999999992 1.0000\n O O18 1.0 0.8357910000000001 0.321646 0.75 1.0000\n O O19 1.0 0.48585500000000004 0.164209 0.75 1.0000\n O O20 1.0 0.5141449999999997 0.835791 0.24999999999999992 1.0000\n O O21 1.0 0.16420900000000008 0.678354 0.24999999999999992 1.0000\n O O22 1.0 0.09094599999999994 0.3424979999999999 0.5664209999999996 1.0000\n O O23 1.0 0.595266 0.46993 0.24999999999999992 1.0000\n O O24 1.0 0.53007 0.125336 0.24999999999999992 1.0000\n F F1 1.0 0.0 0.0 0.24999999999999992 1.0000\n F F2 1.0 0.0 0.0 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr10As6O24F2Ru\n_chemical_formula_sum \"Sr10 As6 O24 F2 Ru1\"\n_cell_length_a 10.16641641\n_cell_length_b 10.16641641\n_cell_length_c 7.49607\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.752024 0.7586009999999997 0.24999999999999992 1.0000\n Sr Sr2 1.0 0.006576999999999986 0.24797599999999997 0.24999999999999992 1.0000\n Sr Sr3 1.0 0.758601 0.006576999999999999 0.75 1.0000\n Sr Sr4 1.0 0.993423 0.752024 0.75 1.0000\n Sr Sr5 1.0 0.24797600000000003 0.24139900000000003 0.75 1.0000\n Sr Sr6 1.0 0.2413989999999998 0.9934229999999998 0.24999999999999992 1.0000\n Sr Sr7 1.0 0.333333 0.666667 0.49941599999999997 1.0000\n Sr Sr8 1.0 0.666667 0.33333299999999993 0.9994159999999996 1.0000\n Sr Sr9 1.0 0.666667 0.33333299999999993 0.5005839999999999 1.0000\n Sr Sr10 1.0 0.333333 0.666667 0.0005839999999999997 1.0000\n As As1 1.0 0.630875 0.029899 0.24999999999999992 1.0000\n As As2 1.0 0.9701010000000001 0.6009759999999998 0.24999999999999992 1.0000\n As As3 1.0 0.600976 0.630875 0.75 1.0000\n As As4 1.0 0.369125 0.970101 0.75 1.0000\n As As5 1.0 0.029898999999999995 0.399024 0.75 1.0000\n As As6 1.0 0.399024 0.369125 0.24999999999999992 1.0000\n O O1 1.0 0.678354 0.514145 0.75 1.0000\n O O2 1.0 0.46992999999999996 0.874664 0.75 1.0000\n O O3 1.0 0.342498 0.251552 0.4335789999999999 1.0000\n O O4 1.0 0.09094599999999994 0.3424979999999999 0.933579 1.0000\n O O5 1.0 0.2515519999999998 0.9090539999999999 0.933579 1.0000\n O O6 1.0 0.748448 0.090946 0.4335789999999999 1.0000\n O O7 1.0 0.909054 0.657502 0.4335789999999999 1.0000\n O O8 1.0 0.657502 0.7484479999999999 0.933579 1.0000\n O O9 1.0 0.657502 0.7484479999999999 0.5664209999999996 1.0000\n O O10 1.0 0.909054 0.657502 0.066421 1.0000\n O O11 1.0 0.748448 0.090946 0.066421 1.0000\n O O12 1.0 0.2515519999999998 0.9090539999999999 0.5664209999999996 1.0000\n O O13 1.0 0.1253360000000001 0.595266 0.75 1.0000\n O O14 1.0 0.342498 0.251552 0.066421 1.0000\n O O15 1.0 0.4047339999999999 0.53007 0.75 1.0000\n O O16 1.0 0.8746639999999999 0.404734 0.24999999999999992 1.0000\n O O17 1.0 0.321646 0.485855 0.24999999999999992 1.0000\n O O18 1.0 0.8357910000000001 0.321646 0.75 1.0000\n O O19 1.0 0.48585500000000004 0.164209 0.75 1.0000\n O O20 1.0 0.5141449999999997 0.835791 0.24999999999999992 1.0000\n O O21 1.0 0.16420900000000008 0.678354 0.24999999999999992 1.0000\n O O22 1.0 0.09094599999999994 0.3424979999999999 0.5664209999999996 1.0000\n O O23 1.0 0.595266 0.46993 0.24999999999999992 1.0000\n O O24 1.0 0.53007 0.125336 0.24999999999999992 1.0000\n F F1 1.0 0.0 0.0 0.24999999999999992 1.0000\n F F2 1.0 0.0 0.0 0.75 1.0000\n Ru Ru1 1.0 0.527760676 0.6554854499999998 0.6505001819999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb90db1f-87e8-4b36-b6ec-e889d6539107", "mp_id": "mp-697253", "action_prompt": "Insert a Ge atom in the line between atoms at indices 21 and 22, and the inserted atom must be 3.66 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural SiH12C2N6F6\n_chemical_formula_sum \"Si1 H12 C2 N6 F6\"\n_cell_length_a 7.34302716\n_cell_length_b 7.34302716\n_cell_length_c 6.25315057\n_cell_angle_alpha 69.1722045\n_cell_angle_beta 69.1722045\n_cell_angle_gamma 59.76569175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.45425100000000007 0.011517000000000008 0.74902 1.0000\n H H2 1.0 0.011517000000000036 0.454251 0.74902 1.0000\n H H3 1.0 0.5457489999999999 0.9884830000000002 0.25098 1.0000\n H H4 1.0 0.9884829999999998 0.5457490000000002 0.25098 1.0000\n H H5 1.0 0.6948260000000002 0.012448999999999986 0.742292 1.0000\n H H6 1.0 0.012449 0.694826 0.742292 1.0000\n H H7 1.0 0.3051739999999997 0.9875510000000003 0.257708 1.0000\n H H8 1.0 0.9875510000000001 0.305174 0.257708 1.0000\n H H9 1.0 0.6942029999999993 0.455051 0.749075 1.0000\n H H10 1.0 0.45505099999999993 0.694203 0.749075 1.0000\n H H11 1.0 0.30579699999999993 0.5449490000000001 0.250925 1.0000\n H H12 1.0 0.5449489999999999 0.305797 0.250925 1.0000\n C C1 1.0 0.7241949999999999 0.724195 0.728075 1.0000\n C C2 1.0 0.2758049999999997 0.275805 0.271925 1.0000\n N N1 1.0 0.619535 0.619535 0.724518 1.0000\n N N2 1.0 0.38046500000000005 0.3804650000000001 0.275482 1.0000\n N N3 1.0 0.6185550000000001 0.935575 0.7259430000000002 1.0000\n N N4 1.0 0.9355749999999997 0.6185550000000002 0.7259430000000002 1.0000\n N N5 1.0 0.381445 0.06442500000000001 0.274057 1.0000\n N N6 1.0 0.06442500000000001 0.381445 0.274057 1.0000\n F F1 1.0 0.8171359999999999 0.15022500000000003 0.820809 1.0000\n F F2 1.0 0.15022499999999997 0.8171360000000001 0.820809 1.0000\n F F3 1.0 0.18286399999999994 0.8497750000000002 0.179191 1.0000\n F F4 1.0 0.8497749999999998 0.18286400000000003 0.179191 1.0000\n F F5 1.0 0.14657099999999995 0.146571 0.8357540000000001 1.0000\n F F6 1.0 0.8534289999999998 0.8534290000000003 0.164246 1.0000\n", "output": "data_image0\n_chemical_formula_structural SiH12C2N6F6Ge\n_chemical_formula_sum \"Si1 H12 C2 N6 F6 Ge1\"\n_cell_length_a 7.34302716\n_cell_length_b 7.34302716\n_cell_length_c 6.25315057\n_cell_angle_alpha 69.1722045\n_cell_angle_beta 69.1722045\n_cell_angle_gamma 59.76569175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.45425100000000007 0.011517000000000008 0.74902 1.0000\n H H2 1.0 0.011517000000000036 0.454251 0.74902 1.0000\n H H3 1.0 0.5457489999999999 0.9884830000000002 0.25098 1.0000\n H H4 1.0 0.9884829999999998 0.5457490000000002 0.25098 1.0000\n H H5 1.0 0.6948260000000002 0.012448999999999986 0.742292 1.0000\n H H6 1.0 0.012449 0.694826 0.742292 1.0000\n H H7 1.0 0.3051739999999997 0.9875510000000003 0.257708 1.0000\n H H8 1.0 0.9875510000000001 0.305174 0.257708 1.0000\n H H9 1.0 0.6942029999999993 0.455051 0.749075 1.0000\n H H10 1.0 0.45505099999999993 0.694203 0.749075 1.0000\n H H11 1.0 0.30579699999999993 0.5449490000000001 0.250925 1.0000\n H H12 1.0 0.5449489999999999 0.305797 0.250925 1.0000\n C C1 1.0 0.7241949999999999 0.724195 0.728075 1.0000\n C C2 1.0 0.2758049999999997 0.275805 0.271925 1.0000\n N N1 1.0 0.619535 0.619535 0.724518 1.0000\n N N2 1.0 0.38046500000000005 0.3804650000000001 0.275482 1.0000\n N N3 1.0 0.6185550000000001 0.935575 0.7259430000000002 1.0000\n N N4 1.0 0.9355749999999997 0.6185550000000002 0.7259430000000002 1.0000\n N N5 1.0 0.381445 0.06442500000000001 0.274057 1.0000\n N N6 1.0 0.06442500000000001 0.381445 0.274057 1.0000\n F F1 1.0 0.8171359999999999 0.15022500000000003 0.820809 1.0000\n F F2 1.0 0.15022499999999997 0.8171360000000001 0.820809 1.0000\n F F3 1.0 0.18286399999999994 0.8497750000000002 0.179191 1.0000\n F F4 1.0 0.8497749999999998 0.18286400000000003 0.179191 1.0000\n F F5 1.0 0.14657099999999995 0.146571 0.8357540000000001 1.0000\n F F6 1.0 0.8534289999999998 0.8534290000000003 0.164246 1.0000\n Ge Ge1 1.0 0.316285839 0.6510751610000001 0.820809 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d29de53-9b00-45d6-9e2a-0e9353ad50ef", "mp_id": "mp-16491", "action_prompt": "Insert a Mc atom in the line between atoms at indices 0 and 8, and the inserted atom must be 5.02 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrAl9Co2\n_chemical_formula_sum \"Sr1 Al9 Co2\"\n_cell_length_a 7.84298531\n_cell_length_b 7.84298407\n_cell_length_c 3.89742083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000106999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.21530974000000008 0.43061949 0.4999999999999998 1.0000\n Al Al5 1.0 0.7846902600000003 0.21530974 0.4999999999999998 1.0000\n Al Al6 1.0 0.43061949000000005 0.21530974 0.4999999999999998 1.0000\n Al Al7 1.0 0.56938051 0.78469026 0.4999999999999998 1.0000\n Al Al8 1.0 0.21530974 0.78469026 0.4999999999999998 1.0000\n Al Al9 1.0 0.7846902600000003 0.56938051 0.4999999999999998 1.0000\n Co Co1 1.0 0.333333 0.666667 0.0 1.0000\n Co Co2 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrAl9Co2Mc\n_chemical_formula_sum \"Sr1 Al9 Co2 Mc1\"\n_cell_length_a 7.84298531\n_cell_length_b 7.84298407\n_cell_length_c 3.89742083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000106999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.21530974000000008 0.43061949 0.4999999999999998 1.0000\n Al Al5 1.0 0.7846902600000003 0.21530974 0.4999999999999998 1.0000\n Al Al6 1.0 0.43061949000000005 0.21530974 0.4999999999999998 1.0000\n Al Al7 1.0 0.56938051 0.78469026 0.4999999999999998 1.0000\n Al Al8 1.0 0.21530974 0.78469026 0.4999999999999998 1.0000\n Al Al9 1.0 0.7846902600000003 0.56938051 0.4999999999999998 1.0000\n Co Co1 1.0 0.333333 0.666667 0.0 1.0000\n Co Co2 1.0 0.666667 0.333333 0.0 1.0000\n Mc Mc1 1.0 0.18495106666 0.67404893334 0.4294999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1228c5b9-cd08-44cd-9845-d7bd8f9080d6", "mp_id": "mp-1194512", "action_prompt": "Insert a Es atom in the line between atoms at indices 18 and 17, and the inserted atom must be 0.61 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4Cu6O18\n_chemical_formula_sum \"V4 Cu6 O18\"\n_cell_length_a 6.556707\n_cell_length_b 7.60968\n_cell_length_c 7.78715794\n_cell_angle_alpha 86.45493427\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.24999999999999992 0.335181 0.789438 1.0000\n V V2 1.0 0.75 0.664819 0.210562 1.0000\n V V3 1.0 0.24999999999999992 0.266576 0.338956 1.0000\n V V4 1.0 0.75 0.733424 0.661044 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.0 0.0 1.0000\n Cu Cu3 1.0 0.24999999999999992 0.8392660000000001 0.699564 1.0000\n Cu Cu4 1.0 0.75 0.160734 0.300436 1.0000\n Cu Cu5 1.0 0.24999999999999992 0.67396 0.083345 1.0000\n Cu Cu6 1.0 0.75 0.32604 0.916655 1.0000\n O O1 1.0 0.24999999999999992 0.9003719999999998 0.934455 1.0000\n O O2 1.0 0.75 0.099628 0.065545 1.0000\n O O3 1.0 0.969086 0.76808 0.116122 1.0000\n O O4 1.0 0.46908599999999995 0.23192000000000002 0.883878 1.0000\n O O5 1.0 0.030914 0.23192000000000002 0.883878 1.0000\n O O6 1.0 0.530914 0.76808 0.116122 1.0000\n O O7 1.0 0.24999999999999992 0.547163 0.834456 1.0000\n O O8 1.0 0.75 0.452837 0.165544 1.0000\n O O9 1.0 0.46468899999999985 0.138929 0.297459 1.0000\n O O10 1.0 0.9646889999999997 0.861071 0.702541 1.0000\n O O11 1.0 0.535311 0.861071 0.702541 1.0000\n O O12 1.0 0.035310999999999995 0.138929 0.297459 1.0000\n O O13 1.0 0.24999999999999992 0.45965 0.216767 1.0000\n O O14 1.0 0.75 0.54035 0.783233 1.0000\n O O15 1.0 0.24999999999999992 0.316658 0.5608799999999999 1.0000\n O O16 1.0 0.75 0.683342 0.43912 1.0000\n O O17 1.0 0.24999999999999992 0.788857 0.481069 1.0000\n O O18 1.0 0.75 0.21114300000000003 0.518931 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4Cu6O18Es\n_chemical_formula_sum \"V4 Cu6 O18 Es1\"\n_cell_length_a 6.556707\n_cell_length_b 7.60968\n_cell_length_c 7.78715794\n_cell_angle_alpha 86.45493427\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.24999999999999992 0.335181 0.789438 1.0000\n V V2 1.0 0.75 0.664819 0.210562 1.0000\n V V3 1.0 0.24999999999999992 0.266576 0.338956 1.0000\n V V4 1.0 0.75 0.733424 0.661044 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.0 0.0 1.0000\n Cu Cu3 1.0 0.24999999999999992 0.8392660000000001 0.699564 1.0000\n Cu Cu4 1.0 0.75 0.160734 0.300436 1.0000\n Cu Cu5 1.0 0.24999999999999992 0.67396 0.083345 1.0000\n Cu Cu6 1.0 0.75 0.32604 0.916655 1.0000\n O O1 1.0 0.24999999999999992 0.9003719999999998 0.934455 1.0000\n O O2 1.0 0.75 0.099628 0.065545 1.0000\n O O3 1.0 0.969086 0.76808 0.116122 1.0000\n O O4 1.0 0.46908599999999995 0.23192000000000002 0.883878 1.0000\n O O5 1.0 0.030914 0.23192000000000002 0.883878 1.0000\n O O6 1.0 0.530914 0.76808 0.116122 1.0000\n O O7 1.0 0.24999999999999992 0.547163 0.834456 1.0000\n O O8 1.0 0.75 0.452837 0.165544 1.0000\n O O9 1.0 0.46468899999999985 0.138929 0.297459 1.0000\n O O10 1.0 0.9646889999999997 0.861071 0.702541 1.0000\n O O11 1.0 0.535311 0.861071 0.702541 1.0000\n O O12 1.0 0.035310999999999995 0.138929 0.297459 1.0000\n O O13 1.0 0.24999999999999992 0.45965 0.216767 1.0000\n O O14 1.0 0.75 0.54035 0.783233 1.0000\n O O15 1.0 0.24999999999999992 0.316658 0.5608799999999999 1.0000\n O O16 1.0 0.75 0.683342 0.43912 1.0000\n O O17 1.0 0.24999999999999992 0.788857 0.481069 1.0000\n O O18 1.0 0.75 0.21114300000000003 0.518931 1.0000\n Es Es1 1.0 0.5194687119999999 0.199199336 0.27213131999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e674111c-36ad-4f99-a503-80ae58aa9867", "mp_id": "mp-1196678", "action_prompt": "Insert a Nb atom in the line between atoms at indices 47 and 44, and the inserted atom must be 0.45 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4Ag4P8H8O32\n_chemical_formula_sum \"In4 Ag4 P8 H8 O32\"\n_cell_length_a 6.71893036\n_cell_length_b 6.77223216\n_cell_length_c 14.998627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.62467366\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.22738599999999992 0.37995400000000007 0.108678 1.0000\n In In2 1.0 0.772614 0.12004600000000001 0.608678 1.0000\n In In3 1.0 0.772614 0.620046 0.8913219999999997 1.0000\n In In4 1.0 0.22738599999999992 0.879954 0.391322 1.0000\n Ag Ag1 1.0 0.790857 0.512914 0.43565899999999985 1.0000\n Ag Ag2 1.0 0.20914299999999997 0.9870860000000001 0.9356589999999997 1.0000\n Ag Ag3 1.0 0.20914299999999997 0.487086 0.5643409999999996 1.0000\n Ag Ag4 1.0 0.790857 0.012914 0.064341 1.0000\n P P1 1.0 0.267863 0.382211 0.343979 1.0000\n P P2 1.0 0.7321369999999997 0.11778900000000003 0.843979 1.0000\n P P3 1.0 0.7321369999999997 0.617789 0.656021 1.0000\n P P4 1.0 0.267863 0.8822110000000001 0.156021 1.0000\n P P5 1.0 0.251231 0.4985090000000001 0.885781 1.0000\n P P6 1.0 0.748769 0.001491 0.385781 1.0000\n P P7 1.0 0.748769 0.501491 0.11421899999999996 1.0000\n P P8 1.0 0.251231 0.998509 0.614219 1.0000\n H H1 1.0 0.5523039999999999 0.42927000000000004 0.268245 1.0000\n H H2 1.0 0.447696 0.07073 0.768245 1.0000\n H H3 1.0 0.447696 0.5707300000000001 0.7317549999999999 1.0000\n H H4 1.0 0.5523039999999999 0.9292700000000003 0.231755 1.0000\n H H5 1.0 0.06342499999999998 0.314073 0.783339 1.0000\n H H6 1.0 0.9365749999999997 0.185927 0.283339 1.0000\n H H7 1.0 0.9365749999999997 0.6859270000000003 0.216661 1.0000\n H H8 1.0 0.06342499999999998 0.8140730000000003 0.7166609999999998 1.0000\n O O1 1.0 0.251489 0.350426 0.9641479999999997 1.0000\n O O2 1.0 0.7485109999999997 0.149574 0.46414799999999995 1.0000\n O O3 1.0 0.7485109999999997 0.649574 0.035852 1.0000\n O O4 1.0 0.251489 0.850426 0.535852 1.0000\n O O5 1.0 0.900991 0.349431 0.099658 1.0000\n O O6 1.0 0.09900900000000001 0.150569 0.599658 1.0000\n O O7 1.0 0.09900900000000003 0.6505690000000003 0.900342 1.0000\n O O8 1.0 0.900991 0.8494310000000003 0.400342 1.0000\n O O9 1.0 0.541642 0.3911140000000001 0.135914 1.0000\n O O10 1.0 0.4583579999999998 0.10888600000000001 0.635914 1.0000\n O O11 1.0 0.4583579999999998 0.6088860000000001 0.864086 1.0000\n O O12 1.0 0.541642 0.8911140000000003 0.364086 1.0000\n O O13 1.0 0.195967 0.054458 0.101228 1.0000\n O O14 1.0 0.8040329999999997 0.445542 0.601228 1.0000\n O O15 1.0 0.8040329999999997 0.945542 0.898772 1.0000\n O O16 1.0 0.195967 0.5544580000000001 0.398772 1.0000\n O O17 1.0 0.23337 0.694281 0.09906099999999998 1.0000\n O O18 1.0 0.76663 0.805719 0.599061 1.0000\n O O19 1.0 0.76663 0.3057190000000001 0.900939 1.0000\n O O20 1.0 0.23337 0.19428100000000006 0.4009389999999999 1.0000\n O O21 1.0 0.16333499999999995 0.35455700000000007 0.253203 1.0000\n O O22 1.0 0.8366649999999998 0.14544300000000002 0.753203 1.0000\n O O23 1.0 0.8366649999999998 0.6454430000000002 0.7467969999999998 1.0000\n O O24 1.0 0.16333499999999995 0.8545570000000002 0.246797 1.0000\n O O25 1.0 0.504583 0.436446 0.33025699999999997 1.0000\n O O26 1.0 0.49541699999999983 0.063554 0.8302569999999997 1.0000\n O O27 1.0 0.49541699999999983 0.563554 0.6697429999999996 1.0000\n O O28 1.0 0.504583 0.9364460000000001 0.169743 1.0000\n O O29 1.0 0.20135799999999998 0.3753590000000001 0.796203 1.0000\n O O30 1.0 0.798642 0.124641 0.2962029999999998 1.0000\n O O31 1.0 0.798642 0.6246410000000001 0.20379699999999995 1.0000\n O O32 1.0 0.20135799999999998 0.8753590000000003 0.703797 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4Ag4P8H8O32Nb\n_chemical_formula_sum \"In4 Ag4 P8 H8 O32 Nb1\"\n_cell_length_a 6.71893036\n_cell_length_b 6.77223216\n_cell_length_c 14.998627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.62467366\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.22738599999999992 0.37995400000000007 0.108678 1.0000\n In In2 1.0 0.772614 0.12004600000000001 0.608678 1.0000\n In In3 1.0 0.772614 0.620046 0.8913219999999997 1.0000\n In In4 1.0 0.22738599999999992 0.879954 0.391322 1.0000\n Ag Ag1 1.0 0.790857 0.512914 0.43565899999999985 1.0000\n Ag Ag2 1.0 0.20914299999999997 0.9870860000000001 0.9356589999999997 1.0000\n Ag Ag3 1.0 0.20914299999999997 0.487086 0.5643409999999996 1.0000\n Ag Ag4 1.0 0.790857 0.012914 0.064341 1.0000\n P P1 1.0 0.267863 0.382211 0.343979 1.0000\n P P2 1.0 0.7321369999999997 0.11778900000000003 0.843979 1.0000\n P P3 1.0 0.7321369999999997 0.617789 0.656021 1.0000\n P P4 1.0 0.267863 0.8822110000000001 0.156021 1.0000\n P P5 1.0 0.251231 0.4985090000000001 0.885781 1.0000\n P P6 1.0 0.748769 0.001491 0.385781 1.0000\n P P7 1.0 0.748769 0.501491 0.11421899999999996 1.0000\n P P8 1.0 0.251231 0.998509 0.614219 1.0000\n H H1 1.0 0.5523039999999999 0.42927000000000004 0.268245 1.0000\n H H2 1.0 0.447696 0.07073 0.768245 1.0000\n H H3 1.0 0.447696 0.5707300000000001 0.7317549999999999 1.0000\n H H4 1.0 0.5523039999999999 0.9292700000000003 0.231755 1.0000\n H H5 1.0 0.06342499999999998 0.314073 0.783339 1.0000\n H H6 1.0 0.9365749999999997 0.185927 0.283339 1.0000\n H H7 1.0 0.9365749999999997 0.6859270000000003 0.216661 1.0000\n H H8 1.0 0.06342499999999998 0.8140730000000003 0.7166609999999998 1.0000\n O O1 1.0 0.251489 0.350426 0.9641479999999997 1.0000\n O O2 1.0 0.7485109999999997 0.149574 0.46414799999999995 1.0000\n O O3 1.0 0.7485109999999997 0.649574 0.035852 1.0000\n O O4 1.0 0.251489 0.850426 0.535852 1.0000\n O O5 1.0 0.900991 0.349431 0.099658 1.0000\n O O6 1.0 0.09900900000000001 0.150569 0.599658 1.0000\n O O7 1.0 0.09900900000000003 0.6505690000000003 0.900342 1.0000\n O O8 1.0 0.900991 0.8494310000000003 0.400342 1.0000\n O O9 1.0 0.541642 0.3911140000000001 0.135914 1.0000\n O O10 1.0 0.4583579999999998 0.10888600000000001 0.635914 1.0000\n O O11 1.0 0.4583579999999998 0.6088860000000001 0.864086 1.0000\n O O12 1.0 0.541642 0.8911140000000003 0.364086 1.0000\n O O13 1.0 0.195967 0.054458 0.101228 1.0000\n O O14 1.0 0.8040329999999997 0.445542 0.601228 1.0000\n O O15 1.0 0.8040329999999997 0.945542 0.898772 1.0000\n O O16 1.0 0.195967 0.5544580000000001 0.398772 1.0000\n O O17 1.0 0.23337 0.694281 0.09906099999999998 1.0000\n O O18 1.0 0.76663 0.805719 0.599061 1.0000\n O O19 1.0 0.76663 0.3057190000000001 0.900939 1.0000\n O O20 1.0 0.23337 0.19428100000000006 0.4009389999999999 1.0000\n O O21 1.0 0.16333499999999995 0.35455700000000007 0.253203 1.0000\n O O22 1.0 0.8366649999999998 0.14544300000000002 0.753203 1.0000\n O O23 1.0 0.8366649999999998 0.6454430000000002 0.7467969999999998 1.0000\n O O24 1.0 0.16333499999999995 0.8545570000000002 0.246797 1.0000\n O O25 1.0 0.504583 0.436446 0.33025699999999997 1.0000\n O O26 1.0 0.49541699999999983 0.063554 0.8302569999999997 1.0000\n O O27 1.0 0.49541699999999983 0.563554 0.6697429999999996 1.0000\n O O28 1.0 0.504583 0.9364460000000001 0.169743 1.0000\n O O29 1.0 0.20135799999999998 0.3753590000000001 0.796203 1.0000\n O O30 1.0 0.798642 0.124641 0.2962029999999998 1.0000\n O O31 1.0 0.798642 0.6246410000000001 0.20379699999999995 1.0000\n O O32 1.0 0.20135799999999998 0.8753590000000003 0.703797 1.0000\n Nb Nb1 1.0 0.16333499999999995 0.7875570000000002 0.247655404 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad53894a-5d64-42a1-a418-afadf526018f", "mp_id": "mp-23963", "action_prompt": "Insert a In atom in the line between atoms at indices 5 and 16, and the inserted atom must be 3.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural H4I4O12\n_chemical_formula_sum \"H4 I4 O12\"\n_cell_length_a 5.716437\n_cell_length_b 5.890396\n_cell_length_c 8.00416\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.26965 0.679005 0.6403299999999996 1.0000\n H H2 1.0 0.76965 0.820995 0.3596699999999998 1.0000\n H H3 1.0 0.7303500000000002 0.17900499999999997 0.85967 1.0000\n H H4 1.0 0.23035 0.320995 0.14032999999999993 1.0000\n I I1 1.0 0.303231 0.092954 0.6558069999999997 1.0000\n I I2 1.0 0.803231 0.407046 0.344193 1.0000\n I I3 1.0 0.696769 0.592954 0.844193 1.0000\n I I4 1.0 0.196769 0.9070459999999999 0.155807 1.0000\n O O1 1.0 0.932105 0.021614 0.258403 1.0000\n O O2 1.0 0.432105 0.478386 0.741597 1.0000\n O O3 1.0 0.067895 0.521614 0.241597 1.0000\n O O4 1.0 0.567895 0.9783859999999999 0.758403 1.0000\n O O5 1.0 0.32725 0.195702 0.08865599999999996 1.0000\n O O6 1.0 0.82725 0.304298 0.9113439999999997 1.0000\n O O7 1.0 0.67275 0.6957020000000002 0.4113439999999998 1.0000\n O O8 1.0 0.17275 0.804298 0.588656 1.0000\n O O9 1.0 0.086084 0.839885 0.950338 1.0000\n O O10 1.0 0.586084 0.660115 0.049662 1.0000\n O O11 1.0 0.913916 0.339885 0.5496619999999997 1.0000\n O O12 1.0 0.413916 0.160115 0.45033799999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural H4I4O12In\n_chemical_formula_sum \"H4 I4 O12 In1\"\n_cell_length_a 5.716437\n_cell_length_b 5.890396\n_cell_length_c 8.00416\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.26965 0.679005 0.6403299999999996 1.0000\n H H2 1.0 0.76965 0.820995 0.3596699999999998 1.0000\n H H3 1.0 0.7303500000000002 0.17900499999999997 0.85967 1.0000\n H H4 1.0 0.23035 0.320995 0.14032999999999993 1.0000\n I I1 1.0 0.303231 0.092954 0.6558069999999997 1.0000\n I I2 1.0 0.803231 0.407046 0.344193 1.0000\n I I3 1.0 0.696769 0.592954 0.844193 1.0000\n I I4 1.0 0.196769 0.9070459999999999 0.155807 1.0000\n O O1 1.0 0.932105 0.021614 0.258403 1.0000\n O O2 1.0 0.432105 0.478386 0.741597 1.0000\n O O3 1.0 0.067895 0.521614 0.241597 1.0000\n O O4 1.0 0.567895 0.9783859999999999 0.758403 1.0000\n O O5 1.0 0.32725 0.195702 0.08865599999999996 1.0000\n O O6 1.0 0.82725 0.304298 0.9113439999999997 1.0000\n O O7 1.0 0.67275 0.6957020000000002 0.4113439999999998 1.0000\n O O8 1.0 0.17275 0.804298 0.588656 1.0000\n O O9 1.0 0.086084 0.839885 0.950338 1.0000\n O O10 1.0 0.586084 0.660115 0.049662 1.0000\n O O11 1.0 0.913916 0.339885 0.5496619999999997 1.0000\n O O12 1.0 0.413916 0.160115 0.45033799999999985 1.0000\n In In1 1.0 0.47406052700000006 0.605719101 0.6224135550000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "068c34fd-a3cc-452f-99c5-60f3dfe5414b", "mp_id": "mp-1228061", "action_prompt": "Insert a Sc atom in the line between atoms at indices 9 and 2, and the inserted atom must be 2.28 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4Sc\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4 Sc1\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n Sc Sc1 1.0 0.4999999999999999 0.8545433840000001 0.48396211199999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c503bf88-bd59-4796-895f-98482170dd1c", "mp_id": "mp-1342975", "action_prompt": "Insert a Fr atom in the line between atoms at indices 22 and 7, and the inserted atom must be 5.23 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ni8O16\n_chemical_formula_sum \"Ca4 Ni8 O16\"\n_cell_length_a 4.95341487\n_cell_length_b 5.823023299999999\n_cell_length_c 10.85513397\n_cell_angle_alpha 94.38458175999999\n_cell_angle_beta 90.01604898\n_cell_angle_gamma 89.99700022\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.86149337 0.25005757 0.7499645399999999 1.0000\n Ca Ca2 1.0 0.13848476 0.74994539 0.25003605 1.0000\n Ca Ca3 1.0 0.5313456599999999 0.24990116 0.25000232 1.0000\n Ca Ca4 1.0 0.46867493 0.7501065200000002 0.74999521 1.0000\n Ni Ni1 1.0 0.50433266 0.7491091100000002 0.49144272 1.0000\n Ni Ni2 1.0 0.50427445 0.75082291 0.0085472 1.0000\n Ni Ni3 1.0 0.4956386699999999 0.25089263 0.50858652 1.0000\n Ni Ni4 1.0 0.49580784 0.24917157000000004 0.9914275799999999 1.0000\n Ni Ni5 1.0 0.99997185 0.500038 0.50001692 1.0000\n Ni Ni6 1.0 1.2449999999999869e-05 0.9999675500000001 0.9999792099999999 1.0000\n Ni Ni7 1.0 0.9999619 0.99997187 0.50002574 1.0000\n Ni Ni8 1.0 4.63999999999998e-06 0.5000176600000001 0.99998062 1.0000\n O O1 1.0 0.82663391 0.7083224100000002 0.40438987 1.0000\n O O2 1.0 0.82660824 0.7919994 0.09566361000000001 1.0000\n O O3 1.0 0.17329869999999997 0.29169891 0.59565641 1.0000\n O O4 1.0 0.17343501999999994 0.20798637 0.90428225 1.0000\n O O5 1.0 0.18160473999999996 0.7796132400000001 0.58402731 1.0000\n O O6 1.0 0.18173707 0.71981561 0.9157556200000001 1.0000\n O O7 1.0 0.8183681199999999 0.22036106000000003 0.41603120999999993 1.0000\n O O8 1.0 0.8183166199999999 0.2801940600000001 0.08419503 1.0000\n O O9 1.0 0.6686661899999999 0.48931698000000007 0.60369564 1.0000\n O O10 1.0 0.6692459 0.010749349999999996 0.89653892 1.0000\n O O11 1.0 0.32374024 0.018011969999999995 0.40193541 1.0000\n O O12 1.0 0.32359728 0.4819648600000001 0.09794518 1.0000\n O O13 1.0 0.33129863 0.5107058100000001 0.39633362 1.0000\n O O14 1.0 0.33081283 0.9892307400000002 0.10342579000000002 1.0000\n O O15 1.0 0.6761924299999997 0.98196645 0.59810409 1.0000\n O O16 1.0 0.6764399 0.5180608200000001 0.90201241 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ni8O16Fr\n_chemical_formula_sum \"Ca4 Ni8 O16 Fr1\"\n_cell_length_a 4.95341487\n_cell_length_b 5.823023299999999\n_cell_length_c 10.85513397\n_cell_angle_alpha 94.38458175999999\n_cell_angle_beta 90.01604898\n_cell_angle_gamma 89.99700022\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.86149337 0.25005757 0.7499645399999999 1.0000\n Ca Ca2 1.0 0.13848476 0.74994539 0.25003605 1.0000\n Ca Ca3 1.0 0.5313456599999999 0.24990116 0.25000232 1.0000\n Ca Ca4 1.0 0.46867493 0.7501065200000002 0.74999521 1.0000\n Ni Ni1 1.0 0.50433266 0.7491091100000002 0.49144272 1.0000\n Ni Ni2 1.0 0.50427445 0.75082291 0.0085472 1.0000\n Ni Ni3 1.0 0.4956386699999999 0.25089263 0.50858652 1.0000\n Ni Ni4 1.0 0.49580784 0.24917157000000004 0.9914275799999999 1.0000\n Ni Ni5 1.0 0.99997185 0.500038 0.50001692 1.0000\n Ni Ni6 1.0 1.2449999999999869e-05 0.9999675500000001 0.9999792099999999 1.0000\n Ni Ni7 1.0 0.9999619 0.99997187 0.50002574 1.0000\n Ni Ni8 1.0 4.63999999999998e-06 0.5000176600000001 0.99998062 1.0000\n O O1 1.0 0.82663391 0.7083224100000002 0.40438987 1.0000\n O O2 1.0 0.82660824 0.7919994 0.09566361000000001 1.0000\n O O3 1.0 0.17329869999999997 0.29169891 0.59565641 1.0000\n O O4 1.0 0.17343501999999994 0.20798637 0.90428225 1.0000\n O O5 1.0 0.18160473999999996 0.7796132400000001 0.58402731 1.0000\n O O6 1.0 0.18173707 0.71981561 0.9157556200000001 1.0000\n O O7 1.0 0.8183681199999999 0.22036106000000003 0.41603120999999993 1.0000\n O O8 1.0 0.8183166199999999 0.2801940600000001 0.08419503 1.0000\n O O9 1.0 0.6686661899999999 0.48931698000000007 0.60369564 1.0000\n O O10 1.0 0.6692459 0.010749349999999996 0.89653892 1.0000\n O O11 1.0 0.32374024 0.018011969999999995 0.40193541 1.0000\n O O12 1.0 0.32359728 0.4819648600000001 0.09794518 1.0000\n O O13 1.0 0.33129863 0.5107058100000001 0.39633362 1.0000\n O O14 1.0 0.33081283 0.9892307400000002 0.10342579000000002 1.0000\n O O15 1.0 0.6761924299999997 0.98196645 0.59810409 1.0000\n O O16 1.0 0.6764399 0.5180608200000001 0.90201241 1.0000\n Fr Fr1 1.0 0.4624267255999999 0.20432660760000004 0.87706609902 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8ff4ba1-1b85-4376-a59d-b217fa7cb5c5", "mp_id": "mp-1028276", "action_prompt": "Insert a Nd atom in the line between atoms at indices 13 and 14, and the inserted atom must be 0.62 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Sn\n_chemical_formula_sum \"K1 Mg14 Sn1\"\n_cell_length_a 6.48083808\n_cell_length_b 6.48083754\n_cell_length_c 10.86105586\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16363584 0.83181742 0.125 1.0000\n Mg Mg2 1.0 0.1732139099999999 0.83660645 0.625 1.0000\n Mg Mg3 1.0 0.6681825799999999 0.33636416 0.125 1.0000\n Mg Mg4 1.0 0.66339355 0.32678609000000003 0.625 1.0000\n Mg Mg5 1.0 0.6681825799999999 0.83181742 0.125 1.0000\n Mg Mg6 1.0 0.66339355 0.83660645 0.625 1.0000\n Mg Mg7 1.0 0.3367623 0.1632377 0.36707306 1.0000\n Mg Mg8 1.0 0.3367623 0.1632377 0.88292694 1.0000\n Mg Mg9 1.0 0.3367623 0.6735256 0.36707306 1.0000\n Mg Mg10 1.0 0.3367623 0.6735256 0.88292694 1.0000\n Mg Mg11 1.0 0.8264743999999998 0.1632377 0.36707306 1.0000\n Mg Mg12 1.0 0.8264743999999998 0.1632377 0.88292694 1.0000\n Mg Mg13 1.0 0.8333329999999997 0.666667 0.38150887 1.0000\n Mg Mg14 1.0 0.8333329999999997 0.666667 0.86849113 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14SnNd\n_chemical_formula_sum \"K1 Mg14 Sn1 Nd1\"\n_cell_length_a 6.48083808\n_cell_length_b 6.48083754\n_cell_length_c 10.86105586\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16363584 0.83181742 0.125 1.0000\n Mg Mg2 1.0 0.1732139099999999 0.83660645 0.625 1.0000\n Mg Mg3 1.0 0.6681825799999999 0.33636416 0.125 1.0000\n Mg Mg4 1.0 0.66339355 0.32678609000000003 0.625 1.0000\n Mg Mg5 1.0 0.6681825799999999 0.83181742 0.125 1.0000\n Mg Mg6 1.0 0.66339355 0.83660645 0.625 1.0000\n Mg Mg7 1.0 0.3367623 0.1632377 0.36707306 1.0000\n Mg Mg8 1.0 0.3367623 0.1632377 0.88292694 1.0000\n Mg Mg9 1.0 0.3367623 0.6735256 0.36707306 1.0000\n Mg Mg10 1.0 0.3367623 0.6735256 0.88292694 1.0000\n Mg Mg11 1.0 0.8264743999999998 0.1632377 0.36707306 1.0000\n Mg Mg12 1.0 0.8264743999999998 0.1632377 0.88292694 1.0000\n Mg Mg13 1.0 0.8333329999999997 0.666667 0.38150887 1.0000\n Mg Mg14 1.0 0.8333329999999997 0.666667 0.86849113 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n Nd Nd1 1.0 0.8333329999999997 0.666667 0.43897277668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "980d3875-b1fb-427e-a912-6058bb651d53", "mp_id": "mp-1238837", "action_prompt": "Insert a Ne atom in the line between atoms at indices 38 and 26, and the inserted atom must be 3.02 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural B24H24\n_chemical_formula_sum \"B24 H24\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n", "output": "data_image0\n_chemical_formula_structural B24H24Ne\n_chemical_formula_sum \"B24 H24 Ne1\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n Ne Ne1 1.0 0.439038845 0.7001787719999999 0.346458643 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62e26c5d-253a-429a-843c-8c21e1ef9693", "mp_id": "mp-561248", "action_prompt": "Insert a Fl atom in the line between atoms at indices 11 and 15, and the inserted atom must be 4.25 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm8Cu8Te8S8\n_chemical_formula_sum \"Sm8 Cu8 Te8 S8\"\n_cell_length_a 7.567117\n_cell_length_b 7.593951\n_cell_length_c 12.702861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.522399 0.240523 0.068371 1.0000\n Sm Sm2 1.0 0.022399 0.259477 0.931629 1.0000\n Sm Sm3 1.0 0.477601 0.759477 0.931629 1.0000\n Sm Sm4 1.0 0.477601 0.740523 0.431629 1.0000\n Sm Sm5 1.0 0.977601 0.740523 0.068371 1.0000\n Sm Sm6 1.0 0.522399 0.259477 0.568371 1.0000\n Sm Sm7 1.0 0.022399 0.240523 0.431629 1.0000\n Sm Sm8 1.0 0.977601 0.759477 0.568371 1.0000\n Cu Cu1 1.0 0.169455 0.071182 0.209221 1.0000\n Cu Cu2 1.0 0.669455 0.071182 0.290779 1.0000\n Cu Cu3 1.0 0.169455 0.428818 0.709221 1.0000\n Cu Cu4 1.0 0.330545 0.571182 0.209221 1.0000\n Cu Cu5 1.0 0.830545 0.571182 0.290779 1.0000\n Cu Cu6 1.0 0.330545 0.928818 0.709221 1.0000\n Cu Cu7 1.0 0.669455 0.428818 0.790779 1.0000\n Cu Cu8 1.0 0.830545 0.928818 0.790779 1.0000\n Te Te1 1.0 0.890739 0.222021 0.692735 1.0000\n Te Te2 1.0 0.609261 0.777979 0.192735 1.0000\n Te Te3 1.0 0.609261 0.722021 0.692735 1.0000\n Te Te4 1.0 0.109261 0.777979 0.307265 1.0000\n Te Te5 1.0 0.109261 0.722021 0.8072650000000001 1.0000\n Te Te6 1.0 0.390739 0.222021 0.8072650000000001 1.0000\n Te Te7 1.0 0.890739 0.277979 0.192735 1.0000\n Te Te8 1.0 0.390739 0.277979 0.307265 1.0000\n S S1 1.0 0.759895 0.997982 0.961758 1.0000\n S S2 1.0 0.259895 0.997982 0.538242 1.0000\n S S3 1.0 0.740105 0.002018 0.461758 1.0000\n S S4 1.0 0.759895 0.502018 0.461758 1.0000\n S S5 1.0 0.240105 0.002018 0.038242 1.0000\n S S6 1.0 0.740105 0.497982 0.961758 1.0000\n S S7 1.0 0.259895 0.502018 0.038242 1.0000\n S S8 1.0 0.240105 0.497982 0.538242 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm8Cu8Te8S8Fl\n_chemical_formula_sum \"Sm8 Cu8 Te8 S8 Fl1\"\n_cell_length_a 7.567117\n_cell_length_b 7.593951\n_cell_length_c 12.702861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.522399 0.240523 0.068371 1.0000\n Sm Sm2 1.0 0.022399 0.259477 0.931629 1.0000\n Sm Sm3 1.0 0.477601 0.759477 0.931629 1.0000\n Sm Sm4 1.0 0.477601 0.740523 0.431629 1.0000\n Sm Sm5 1.0 0.977601 0.740523 0.068371 1.0000\n Sm Sm6 1.0 0.522399 0.259477 0.568371 1.0000\n Sm Sm7 1.0 0.022399 0.240523 0.431629 1.0000\n Sm Sm8 1.0 0.977601 0.759477 0.568371 1.0000\n Cu Cu1 1.0 0.169455 0.071182 0.209221 1.0000\n Cu Cu2 1.0 0.669455 0.071182 0.290779 1.0000\n Cu Cu3 1.0 0.169455 0.428818 0.709221 1.0000\n Cu Cu4 1.0 0.330545 0.571182 0.209221 1.0000\n Cu Cu5 1.0 0.830545 0.571182 0.290779 1.0000\n Cu Cu6 1.0 0.330545 0.928818 0.709221 1.0000\n Cu Cu7 1.0 0.669455 0.428818 0.790779 1.0000\n Cu Cu8 1.0 0.830545 0.928818 0.790779 1.0000\n Te Te1 1.0 0.890739 0.222021 0.692735 1.0000\n Te Te2 1.0 0.609261 0.777979 0.192735 1.0000\n Te Te3 1.0 0.609261 0.722021 0.692735 1.0000\n Te Te4 1.0 0.109261 0.777979 0.307265 1.0000\n Te Te5 1.0 0.109261 0.722021 0.8072650000000001 1.0000\n Te Te6 1.0 0.390739 0.222021 0.8072650000000001 1.0000\n Te Te7 1.0 0.890739 0.277979 0.192735 1.0000\n Te Te8 1.0 0.390739 0.277979 0.307265 1.0000\n S S1 1.0 0.759895 0.997982 0.961758 1.0000\n S S2 1.0 0.259895 0.997982 0.538242 1.0000\n S S3 1.0 0.740105 0.002018 0.461758 1.0000\n S S4 1.0 0.759895 0.502018 0.461758 1.0000\n S S5 1.0 0.240105 0.002018 0.038242 1.0000\n S S6 1.0 0.740105 0.497982 0.961758 1.0000\n S S7 1.0 0.259895 0.502018 0.038242 1.0000\n S S8 1.0 0.240105 0.497982 0.538242 1.0000\n Fl Fl1 1.0 0.574045 0.745350732 0.49243974599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15ca6f45-52f2-4be9-bf8e-53e9479d9e34", "mp_id": "mp-7492", "action_prompt": "Insert a Sb atom in the line between atoms at indices 9 and 1, and the inserted atom must be 0.63 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2B2O6\n_chemical_formula_sum \"La2 B2 O6\"\n_cell_length_a 4.17942406\n_cell_length_b 5.08865142\n_cell_length_c 6.314355319999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.68584388\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6206613200000001 0.25 0.7756034100000001 1.0000\n La La2 1.0 0.37933868 0.75 0.22439659000000003 1.0000\n B B1 1.0 0.99691267 0.25 0.25327063 1.0000\n B B2 1.0 0.003087329999999967 0.75 0.74672937 1.0000\n O O1 1.0 0.84126251 0.01696247 0.1722039 1.0000\n O O2 1.0 0.15873749000000015 0.51696247 0.8277961000000001 1.0000\n O O3 1.0 0.67323021 0.75 0.61642783 1.0000\n O O4 1.0 0.32676979 0.25 0.38357217 1.0000\n O O5 1.0 0.15873749000000015 0.98303753 0.8277961000000001 1.0000\n O O6 1.0 0.84126251 0.48303753000000005 0.1722039 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2B2O6Sb\n_chemical_formula_sum \"La2 B2 O6 Sb1\"\n_cell_length_a 4.17942406\n_cell_length_b 5.08865142\n_cell_length_c 6.314355319999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.68584388\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6206613200000001 0.25 0.7756034100000001 1.0000\n La La2 1.0 0.37933868 0.75 0.22439659000000003 1.0000\n B B1 1.0 0.99691267 0.25 0.25327063 1.0000\n B B2 1.0 0.003087329999999967 0.75 0.74672937 1.0000\n O O1 1.0 0.84126251 0.01696247 0.1722039 1.0000\n O O2 1.0 0.15873749000000015 0.51696247 0.8277961000000001 1.0000\n O O3 1.0 0.67323021 0.75 0.61642783 1.0000\n O O4 1.0 0.32676979 0.25 0.38357217 1.0000\n O O5 1.0 0.15873749000000015 0.98303753 0.8277961000000001 1.0000\n O O6 1.0 0.84126251 0.48303753000000005 0.1722039 1.0000\n Sb Sb1 1.0 0.72254808569 0.55164688479 0.18561742133000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06e3521c-79e4-4847-bbc9-a2e751f287c5", "mp_id": "mp-767328", "action_prompt": "Insert a Ba atom in the line between atoms at indices 5 and 18, and the inserted atom must be 4.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Fe5Si7O24\n_chemical_formula_sum \"Li5 Fe5 Si7 O24\"\n_cell_length_a 7.864131\n_cell_length_b 7.94624588\n_cell_length_c 9.50522826\n_cell_angle_alpha 89.03556867999998\n_cell_angle_beta 89.68223595\n_cell_angle_gamma 89.50975027000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.30675 0.58215 0.734138 1.0000\n Li Li2 1.0 0.740604 0.49719 0.256007 1.0000\n Li Li3 1.0 0.527531 0.255254 0.277888 1.0000\n Li Li4 1.0 0.02123 0.23725700000000002 0.980754 1.0000\n Li Li5 1.0 0.239992 0.005213000000000002 0.003129 1.0000\n Fe Fe1 1.0 0.182773 0.6153770000000003 0.000692 1.0000\n Fe Fe2 1.0 0.830665 0.380476 0.526952 1.0000\n Fe Fe3 1.0 0.114831 0.3230180000000002 0.257708 1.0000\n Fe Fe4 1.0 0.622223 0.180288 0.000859 1.0000\n Fe Fe5 1.0 0.335312 0.12361100000000001 0.728684 1.0000\n Si Si1 1.0 0.076438 0.9070220000000001 0.24605900000000003 1.0000\n Si Si2 1.0 0.674499 0.878505 0.24552400000000002 1.0000\n Si Si3 1.0 0.373066 0.827486 0.472154 1.0000\n Si Si4 1.0 0.889631 0.675294 0.7673390000000001 1.0000\n Si Si5 1.0 0.602403 0.592042 0.006985 1.0000\n Si Si6 1.0 0.414175 0.42818 0.493105 1.0000\n Si Si7 1.0 0.919819 0.073066 0.761204 1.0000\n O O1 1.0 0.37719 0.9463000000000004 0.6072980000000001 1.0000\n O O2 1.0 0.876366 0.8715780000000003 0.289776 1.0000\n O O3 1.0 0.869949 0.8776090000000001 0.739556 1.0000\n O O4 1.0 0.548823 0.849485 0.38045700000000005 1.0000\n O O5 1.0 0.200284 0.861767 0.379537 1.0000\n O O6 1.0 0.14044 0.804454 0.108112 1.0000\n O O7 1.0 0.646239 0.714012 0.143575 1.0000\n O O8 1.0 0.749472 0.622152 0.8896930000000001 1.0000\n O O9 1.0 0.083949 0.63179 0.819829 1.0000\n O O10 1.0 0.36679300000000004 0.628124 0.5273780000000001 1.0000\n O O11 1.0 0.415641 0.622175 0.9383010000000002 1.0000\n O O12 1.0 0.851656 0.57514 0.626406 1.0000\n O O13 1.0 0.106968 0.416912 0.075439 1.0000\n O O14 1.0 0.609404 0.399972 0.437084 1.0000\n O O15 1.0 0.619964 0.403535 0.083485 1.0000\n O O16 1.0 0.930214 0.409128 0.348948 1.0000\n O O17 1.0 0.316279 0.34998100000000015 0.358607 1.0000\n O O18 1.0 0.367603 0.341387 0.645465 1.0000\n O O19 1.0 0.882701 0.17942200000000008 0.618983 1.0000\n O O20 1.0 0.819551 0.152713 0.898014 1.0000\n O O21 1.0 0.434274 0.105124 0.9085910000000001 1.0000\n O O22 1.0 0.103796 0.09951000000000004 0.187069 1.0000\n O O23 1.0 0.117022 0.09419600000000002 0.818755 1.0000\n O O24 1.0 0.621091 0.06033499999999999 0.177638 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Fe5Si7O24Ba\n_chemical_formula_sum \"Li5 Fe5 Si7 O24 Ba1\"\n_cell_length_a 7.864131\n_cell_length_b 7.94624588\n_cell_length_c 9.50522826\n_cell_angle_alpha 89.03556867999998\n_cell_angle_beta 89.68223595\n_cell_angle_gamma 89.50975027000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.30675 0.58215 0.734138 1.0000\n Li Li2 1.0 0.740604 0.49719 0.256007 1.0000\n Li Li3 1.0 0.527531 0.255254 0.277888 1.0000\n Li Li4 1.0 0.02123 0.23725700000000002 0.980754 1.0000\n Li Li5 1.0 0.239992 0.005213000000000002 0.003129 1.0000\n Fe Fe1 1.0 0.182773 0.6153770000000003 0.000692 1.0000\n Fe Fe2 1.0 0.830665 0.380476 0.526952 1.0000\n Fe Fe3 1.0 0.114831 0.3230180000000002 0.257708 1.0000\n Fe Fe4 1.0 0.622223 0.180288 0.000859 1.0000\n Fe Fe5 1.0 0.335312 0.12361100000000001 0.728684 1.0000\n Si Si1 1.0 0.076438 0.9070220000000001 0.24605900000000003 1.0000\n Si Si2 1.0 0.674499 0.878505 0.24552400000000002 1.0000\n Si Si3 1.0 0.373066 0.827486 0.472154 1.0000\n Si Si4 1.0 0.889631 0.675294 0.7673390000000001 1.0000\n Si Si5 1.0 0.602403 0.592042 0.006985 1.0000\n Si Si6 1.0 0.414175 0.42818 0.493105 1.0000\n Si Si7 1.0 0.919819 0.073066 0.761204 1.0000\n O O1 1.0 0.37719 0.9463000000000004 0.6072980000000001 1.0000\n O O2 1.0 0.876366 0.8715780000000003 0.289776 1.0000\n O O3 1.0 0.869949 0.8776090000000001 0.739556 1.0000\n O O4 1.0 0.548823 0.849485 0.38045700000000005 1.0000\n O O5 1.0 0.200284 0.861767 0.379537 1.0000\n O O6 1.0 0.14044 0.804454 0.108112 1.0000\n O O7 1.0 0.646239 0.714012 0.143575 1.0000\n O O8 1.0 0.749472 0.622152 0.8896930000000001 1.0000\n O O9 1.0 0.083949 0.63179 0.819829 1.0000\n O O10 1.0 0.36679300000000004 0.628124 0.5273780000000001 1.0000\n O O11 1.0 0.415641 0.622175 0.9383010000000002 1.0000\n O O12 1.0 0.851656 0.57514 0.626406 1.0000\n O O13 1.0 0.106968 0.416912 0.075439 1.0000\n O O14 1.0 0.609404 0.399972 0.437084 1.0000\n O O15 1.0 0.619964 0.403535 0.083485 1.0000\n O O16 1.0 0.930214 0.409128 0.348948 1.0000\n O O17 1.0 0.316279 0.34998100000000015 0.358607 1.0000\n O O18 1.0 0.367603 0.341387 0.645465 1.0000\n O O19 1.0 0.882701 0.17942200000000008 0.618983 1.0000\n O O20 1.0 0.819551 0.152713 0.898014 1.0000\n O O21 1.0 0.434274 0.105124 0.9085910000000001 1.0000\n O O22 1.0 0.103796 0.09951000000000004 0.187069 1.0000\n O O23 1.0 0.117022 0.09419600000000002 0.818755 1.0000\n O O24 1.0 0.621091 0.06033499999999999 0.177638 1.0000\n Ba Ba1 1.0 0.6259789269999999 0.7790894390000002 0.185416676 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7fb2089-d1e8-4c56-a248-83ddc6125fc3", "mp_id": "mp-1147737", "action_prompt": "Insert a Og atom in the line between atoms at indices 7 and 10, and the inserted atom must be 1.81 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4ZnP2S8\n_chemical_formula_sum \"Li4 Zn1 P2 S8\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4ZnP2S8Og\n_chemical_formula_sum \"Li4 Zn1 P2 S8 Og1\"\n_cell_length_a 5.784305\n_cell_length_b 6.23957908\n_cell_length_c 10.197389130000001\n_cell_angle_alpha 79.85876685\n_cell_angle_beta 73.96717925\n_cell_angle_gamma 62.53240826\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23032199999999997 0.267123 0.24002799999999996 1.0000\n Li Li2 1.0 0.5015369999999999 0.48766999999999994 0.509877 1.0000\n Li Li3 1.0 0.9938610000000001 0.016375999999999995 0.992458 1.0000\n Li Li4 1.0 0.8681410000000005 0.8846909999999999 0.35638 1.0000\n Zn Zn1 1.0 0.7672190000000001 0.734515 0.759036 1.0000\n P P1 1.0 0.143359 0.116954 0.62315 1.0000\n P P2 1.0 0.609757 0.629117 0.12955999999999998 1.0000\n S S1 1.0 0.23805700000000016 0.9192769999999998 0.167666 1.0000\n S S2 1.0 0.7673319999999999 0.396402 0.681229 1.0000\n S S3 1.0 0.316954 0.03662999999999999 0.786625 1.0000\n S S4 1.0 0.7763449999999998 0.562001 0.296974 1.0000\n S S5 1.0 0.380378 0.19652099999999995 0.45200500000000005 1.0000\n S S6 1.0 0.883499 0.6954649999999998 0.9662479999999999 1.0000\n S S7 1.0 0.07150400000000004 0.83922 0.578362 1.0000\n S S8 1.0 0.5767379999999999 0.3430389999999999 0.0854 1.0000\n Og Og1 1.0 0.5281942319999999 0.7267052359999999 0.23736301199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a38b2694-1692-41d3-856c-e66f2fd92e8e", "mp_id": "mp-1046667", "action_prompt": "Insert a P atom in the line between atoms at indices 6 and 13, and the inserted atom must be 1.96 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Co2P2O10\n_chemical_formula_sum \"Mg2 Co2 P2 O10\"\n_cell_length_a 5.289674\n_cell_length_b 5.34162801\n_cell_length_c 6.813073880000001\n_cell_angle_alpha 104.21338557\n_cell_angle_beta 103.98050196\n_cell_angle_gamma 102.46780101999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.323045 0.667588 0.746459 1.0000\n Mg Mg2 1.0 0.676955 0.332412 0.253541 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.663059 0.337526 0.747085 1.0000\n P P2 1.0 0.336941 0.662474 0.252915 1.0000\n O O1 1.0 0.664198 0.12616099999999994 0.8682049999999999 1.0000\n O O2 1.0 0.8778259999999999 0.339438 0.625318 1.0000\n O O3 1.0 0.3358019999999999 0.873839 0.131795 1.0000\n O O4 1.0 0.1221739999999999 0.660562 0.3746819999999999 1.0000\n O O5 1.0 0.616486 0.709488 0.404022 1.0000\n O O6 1.0 0.286364 0.371143 0.09019799999999999 1.0000\n O O7 1.0 0.38351399999999997 0.290512 0.595978 1.0000\n O O8 1.0 0.713636 0.628857 0.9098019999999999 1.0000\n O O9 1.0 0.9077609999999999 0.08334499999999996 0.246202 1.0000\n O O10 1.0 0.09223899999999999 0.9166549999999999 0.753798 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Co2P2O10P\n_chemical_formula_sum \"Mg2 Co2 P3 O10\"\n_cell_length_a 5.289674\n_cell_length_b 5.34162801\n_cell_length_c 6.813073880000001\n_cell_angle_alpha 104.21338557\n_cell_angle_beta 103.98050196\n_cell_angle_gamma 102.46780101999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.323045 0.667588 0.746459 1.0000\n Mg Mg2 1.0 0.676955 0.332412 0.253541 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.663059 0.337526 0.747085 1.0000\n P P2 1.0 0.336941 0.662474 0.252915 1.0000\n O O1 1.0 0.664198 0.12616099999999994 0.8682049999999999 1.0000\n O O2 1.0 0.8778259999999999 0.339438 0.625318 1.0000\n O O3 1.0 0.3358019999999999 0.873839 0.131795 1.0000\n O O4 1.0 0.1221739999999999 0.660562 0.3746819999999999 1.0000\n O O5 1.0 0.616486 0.709488 0.404022 1.0000\n O O6 1.0 0.286364 0.371143 0.09019799999999999 1.0000\n O O7 1.0 0.38351399999999997 0.290512 0.595978 1.0000\n O O8 1.0 0.713636 0.628857 0.9098019999999999 1.0000\n O O9 1.0 0.9077609999999999 0.08334499999999996 0.246202 1.0000\n O O10 1.0 0.09223899999999999 0.9166549999999999 0.753798 1.0000\n P P3 1.0 0.701721442 0.507707264 0.899777123 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efd3421f-7ba5-4999-91a1-67459d3a1627", "mp_id": "mp-1198574", "action_prompt": "Insert a Fl atom in the line between atoms at indices 21 and 53, and the inserted atom must be 5.51 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24\"\n_cell_length_a 7.86321414\n_cell_length_b 13.73812786\n_cell_length_c 7.37876697\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71673974 0.66354984 0.7615653100000004 1.0000\n Mg Mg2 1.0 0.7832602599999997 0.33645016 0.26156531000000016 1.0000\n Mg Mg3 1.0 0.28326026 0.16354984 0.73843469 1.0000\n Mg Mg4 1.0 0.2167397399999999 0.83645016 0.2384346900000001 1.0000\n H H1 1.0 0.42281413999999984 0.68947009 0.47068641000000006 1.0000\n H H2 1.0 0.07718586 0.31052991 0.9706864100000003 1.0000\n H H3 1.0 0.5771858299999997 0.18947009 0.02931359000000001 1.0000\n H H4 1.0 0.9228141699999997 0.81052991 0.52931359 1.0000\n H H5 1.0 0.00494043 0.7145221300000001 0.00413992 1.0000\n H H6 1.0 0.49505957999999983 0.28547787 0.5041399300000002 1.0000\n H H7 1.0 0.9950595499999997 0.21452213 0.49586007000000015 1.0000\n H H8 1.0 0.50494045 0.78547787 0.9958600700000003 1.0000\n H H9 1.0 0.8265096899999999 0.52052733 0.4749237700000002 1.0000\n H H10 1.0 0.67349031 0.47947267 0.97492377 1.0000\n H H11 1.0 0.17349030999999993 0.020527330000000003 0.025076230000000012 1.0000\n H H12 1.0 0.32650969 0.9794726700000002 0.52507623 1.0000\n H H13 1.0 0.5601379899999996 0.97925263 0.7878179100000003 1.0000\n H H14 1.0 0.93986201 0.02074738 0.2878179100000002 1.0000\n H H15 1.0 0.4398620099999999 0.47925263 0.7121820900000002 1.0000\n H H16 1.0 0.06013798999999998 0.52074737 0.21218209 1.0000\n H H17 1.0 0.7209497399999997 0.89642362 0.8023273500000003 1.0000\n H H18 1.0 0.77905026 0.10357638 0.30232735 1.0000\n H H19 1.0 0.27905025999999983 0.39642362 0.6976726500000003 1.0000\n H H20 1.0 0.22094973999999992 0.60357638 0.19767265 1.0000\n H H21 1.0 0.69304292 0.9624614700000002 0.6081046900000003 1.0000\n H H22 1.0 0.8069570799999997 0.03753852 0.10810469000000004 1.0000\n H H23 1.0 0.30695708 0.46246147 0.8918953100000003 1.0000\n H H24 1.0 0.19304291999999992 0.53753853 0.39189531000000005 1.0000\n H H25 1.0 0.90678868 0.03527621 0.7838120200000003 1.0000\n H H26 1.0 0.5932113199999997 0.96472377 0.28381202 1.0000\n H H27 1.0 0.09321132 0.53527623 0.7161879800000003 1.0000\n H H28 1.0 0.40678867999999985 0.4647238 0.21618798000000003 1.0000\n H H29 1.0 0.7370732499999997 0.10292687 0.78793716 1.0000\n H H30 1.0 0.7629267499999997 0.89707314 0.28793716000000014 1.0000\n H H31 1.0 0.26292675 0.60292686 0.71206284 1.0000\n H H32 1.0 0.23707324999999993 0.39707314 0.21206284000000009 1.0000\n C C1 1.0 0.4791458499999998 0.76200991 0.4963901100000001 1.0000\n C C2 1.0 0.020854149999999988 0.23799009 0.9963901100000003 1.0000\n C C3 1.0 0.5208541499999997 0.26200991 0.0036098900000000006 1.0000\n C C4 1.0 0.97914585 0.73799009 0.50360989 1.0000\n C C5 1.0 0.9389201999999996 0.78489061 0.99514903 1.0000\n C C6 1.0 0.5610797999999997 0.21510939 0.49514903000000016 1.0000\n C C7 1.0 0.06107982999999998 0.28489061 0.50485097 1.0000\n C C8 1.0 0.43892017 0.71510939 0.00485098 1.0000\n C C9 1.0 0.6949471799999997 0.49792125000000004 0.50325388 1.0000\n C C10 1.0 0.80505282 0.50207878 0.003253880000000001 1.0000\n C C11 1.0 0.30505281999999984 0.99792122 0.9967461200000003 1.0000\n C C12 1.0 0.19494717999999991 0.00207875 0.4967461200000002 1.0000\n N N1 1.0 0.6847485399999996 0.96359711 0.7490147300000002 1.0000\n N N2 1.0 0.8152514599999997 0.03640291 0.24901473 1.0000\n N N3 1.0 0.31525146 0.46359708 0.7509852700000004 1.0000\n N N4 1.0 0.18474854 0.53640289 0.25098527000000004 1.0000\n N N5 1.0 0.78601463 0.03885633 0.8341615 1.0000\n N N6 1.0 0.7139853699999996 0.9611437 0.33416150000000017 1.0000\n N N7 1.0 0.21398536999999992 0.5388563 0.6658385000000003 1.0000\n N N8 1.0 0.28601463 0.46114367 0.16583850000000008 1.0000\n O O1 1.0 0.5960560199999997 0.76783927 0.6122505600000002 1.0000\n O O2 1.0 0.90394398 0.23216073 0.11225056000000004 1.0000\n O O3 1.0 0.4039439799999999 0.26783927 0.8877494400000003 1.0000\n O O4 1.0 0.09605601999999996 0.73216073 0.38774944000000017 1.0000\n O O5 1.0 0.42205183999999984 0.83285935 0.40750285 1.0000\n O O6 1.0 0.07794816 0.16714065 0.9075028200000004 1.0000\n O O7 1.0 0.57794819 0.33285934999999994 0.09249715000000003 1.0000\n O O8 1.0 0.9220518099999997 0.66714065 0.5924971800000001 1.0000\n O O9 1.0 0.80254099 0.7867211900000001 0.9034113900000004 1.0000\n O O10 1.0 0.6974590099999997 0.21327881 0.4034113900000001 1.0000\n O O11 1.0 0.1974590099999999 0.28672119 0.5965886100000003 1.0000\n O O12 1.0 0.30254098999999984 0.71327881 0.09658862000000004 1.0000\n O O13 1.0 0.0024336199999999988 0.8569834299999999 0.075653 1.0000\n O O14 1.0 0.49756638999999986 0.14301657 0.5756529700000004 1.0000\n O O15 1.0 0.9975663899999997 0.35698343 0.42434700000000014 1.0000\n O O16 1.0 0.50243361 0.64301657 0.9243470300000001 1.0000\n O O17 1.0 0.61450631 0.54600732 0.6222556700000004 1.0000\n O O18 1.0 0.8854936899999997 0.45399268 0.12225567000000004 1.0000\n O O19 1.0 0.38549368999999983 0.04600732 0.8777443300000003 1.0000\n O O20 1.0 0.11450630999999996 0.95399268 0.37774433 1.0000\n O O21 1.0 0.63351086 0.42719931 0.41765963000000017 1.0000\n O O22 1.0 0.8664891399999997 0.57280066 0.9176596300000001 1.0000\n O O23 1.0 0.3664891399999998 0.92719934 0.08234037 1.0000\n O O24 1.0 0.13351085999999993 0.07280069 0.5823403700000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24Fl\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24 Fl1\"\n_cell_length_a 7.86321414\n_cell_length_b 13.73812786\n_cell_length_c 7.37876697\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71673974 0.66354984 0.7615653100000004 1.0000\n Mg Mg2 1.0 0.7832602599999997 0.33645016 0.26156531000000016 1.0000\n Mg Mg3 1.0 0.28326026 0.16354984 0.73843469 1.0000\n Mg Mg4 1.0 0.2167397399999999 0.83645016 0.2384346900000001 1.0000\n H H1 1.0 0.42281413999999984 0.68947009 0.47068641000000006 1.0000\n H H2 1.0 0.07718586 0.31052991 0.9706864100000003 1.0000\n H H3 1.0 0.5771858299999997 0.18947009 0.02931359000000001 1.0000\n H H4 1.0 0.9228141699999997 0.81052991 0.52931359 1.0000\n H H5 1.0 0.00494043 0.7145221300000001 0.00413992 1.0000\n H H6 1.0 0.49505957999999983 0.28547787 0.5041399300000002 1.0000\n H H7 1.0 0.9950595499999997 0.21452213 0.49586007000000015 1.0000\n H H8 1.0 0.50494045 0.78547787 0.9958600700000003 1.0000\n H H9 1.0 0.8265096899999999 0.52052733 0.4749237700000002 1.0000\n H H10 1.0 0.67349031 0.47947267 0.97492377 1.0000\n H H11 1.0 0.17349030999999993 0.020527330000000003 0.025076230000000012 1.0000\n H H12 1.0 0.32650969 0.9794726700000002 0.52507623 1.0000\n H H13 1.0 0.5601379899999996 0.97925263 0.7878179100000003 1.0000\n H H14 1.0 0.93986201 0.02074738 0.2878179100000002 1.0000\n H H15 1.0 0.4398620099999999 0.47925263 0.7121820900000002 1.0000\n H H16 1.0 0.06013798999999998 0.52074737 0.21218209 1.0000\n H H17 1.0 0.7209497399999997 0.89642362 0.8023273500000003 1.0000\n H H18 1.0 0.77905026 0.10357638 0.30232735 1.0000\n H H19 1.0 0.27905025999999983 0.39642362 0.6976726500000003 1.0000\n H H20 1.0 0.22094973999999992 0.60357638 0.19767265 1.0000\n H H21 1.0 0.69304292 0.9624614700000002 0.6081046900000003 1.0000\n H H22 1.0 0.8069570799999997 0.03753852 0.10810469000000004 1.0000\n H H23 1.0 0.30695708 0.46246147 0.8918953100000003 1.0000\n H H24 1.0 0.19304291999999992 0.53753853 0.39189531000000005 1.0000\n H H25 1.0 0.90678868 0.03527621 0.7838120200000003 1.0000\n H H26 1.0 0.5932113199999997 0.96472377 0.28381202 1.0000\n H H27 1.0 0.09321132 0.53527623 0.7161879800000003 1.0000\n H H28 1.0 0.40678867999999985 0.4647238 0.21618798000000003 1.0000\n H H29 1.0 0.7370732499999997 0.10292687 0.78793716 1.0000\n H H30 1.0 0.7629267499999997 0.89707314 0.28793716000000014 1.0000\n H H31 1.0 0.26292675 0.60292686 0.71206284 1.0000\n H H32 1.0 0.23707324999999993 0.39707314 0.21206284000000009 1.0000\n C C1 1.0 0.4791458499999998 0.76200991 0.4963901100000001 1.0000\n C C2 1.0 0.020854149999999988 0.23799009 0.9963901100000003 1.0000\n C C3 1.0 0.5208541499999997 0.26200991 0.0036098900000000006 1.0000\n C C4 1.0 0.97914585 0.73799009 0.50360989 1.0000\n C C5 1.0 0.9389201999999996 0.78489061 0.99514903 1.0000\n C C6 1.0 0.5610797999999997 0.21510939 0.49514903000000016 1.0000\n C C7 1.0 0.06107982999999998 0.28489061 0.50485097 1.0000\n C C8 1.0 0.43892017 0.71510939 0.00485098 1.0000\n C C9 1.0 0.6949471799999997 0.49792125000000004 0.50325388 1.0000\n C C10 1.0 0.80505282 0.50207878 0.003253880000000001 1.0000\n C C11 1.0 0.30505281999999984 0.99792122 0.9967461200000003 1.0000\n C C12 1.0 0.19494717999999991 0.00207875 0.4967461200000002 1.0000\n N N1 1.0 0.6847485399999996 0.96359711 0.7490147300000002 1.0000\n N N2 1.0 0.8152514599999997 0.03640291 0.24901473 1.0000\n N N3 1.0 0.31525146 0.46359708 0.7509852700000004 1.0000\n N N4 1.0 0.18474854 0.53640289 0.25098527000000004 1.0000\n N N5 1.0 0.78601463 0.03885633 0.8341615 1.0000\n N N6 1.0 0.7139853699999996 0.9611437 0.33416150000000017 1.0000\n N N7 1.0 0.21398536999999992 0.5388563 0.6658385000000003 1.0000\n N N8 1.0 0.28601463 0.46114367 0.16583850000000008 1.0000\n O O1 1.0 0.5960560199999997 0.76783927 0.6122505600000002 1.0000\n O O2 1.0 0.90394398 0.23216073 0.11225056000000004 1.0000\n O O3 1.0 0.4039439799999999 0.26783927 0.8877494400000003 1.0000\n O O4 1.0 0.09605601999999996 0.73216073 0.38774944000000017 1.0000\n O O5 1.0 0.42205183999999984 0.83285935 0.40750285 1.0000\n O O6 1.0 0.07794816 0.16714065 0.9075028200000004 1.0000\n O O7 1.0 0.57794819 0.33285934999999994 0.09249715000000003 1.0000\n O O8 1.0 0.9220518099999997 0.66714065 0.5924971800000001 1.0000\n O O9 1.0 0.80254099 0.7867211900000001 0.9034113900000004 1.0000\n O O10 1.0 0.6974590099999997 0.21327881 0.4034113900000001 1.0000\n O O11 1.0 0.1974590099999999 0.28672119 0.5965886100000003 1.0000\n O O12 1.0 0.30254098999999984 0.71327881 0.09658862000000004 1.0000\n O O13 1.0 0.0024336199999999988 0.8569834299999999 0.075653 1.0000\n O O14 1.0 0.49756638999999986 0.14301657 0.5756529700000004 1.0000\n O O15 1.0 0.9975663899999997 0.35698343 0.42434700000000014 1.0000\n O O16 1.0 0.50243361 0.64301657 0.9243470300000001 1.0000\n O O17 1.0 0.61450631 0.54600732 0.6222556700000004 1.0000\n O O18 1.0 0.8854936899999997 0.45399268 0.12225567000000004 1.0000\n O O19 1.0 0.38549368999999983 0.04600732 0.8777443300000003 1.0000\n O O20 1.0 0.11450630999999996 0.95399268 0.37774433 1.0000\n O O21 1.0 0.63351086 0.42719931 0.41765963000000017 1.0000\n O O22 1.0 0.8664891399999997 0.57280066 0.9176596300000001 1.0000\n O O23 1.0 0.3664891399999998 0.92719934 0.08234037 1.0000\n O O24 1.0 0.13351085999999993 0.07280069 0.5823403700000004 1.0000\n Fl Fl1 1.0 0.7486649563699999 0.5040603184400001 0.3171938980500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c54845b-617a-44b3-b86f-75c94f3bc4d1", "mp_id": "mp-2646935", "action_prompt": "Insert a Rn atom in the line between atoms at indices 5 and 11, and the inserted atom must be 3.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Gd2Ru2O12\n_chemical_formula_sum \"Ba4 Gd2 Ru2 O12\"\n_cell_length_a 6.01122416\n_cell_length_b 6.001117\n_cell_length_c 8.486485860000002\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01897810999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.500223 0.500435 0.24979000000000004 1.0000\n Ba Ba2 1.0 0.9997770000000004 0.0004350000000000001 0.25021 1.0000\n Ba Ba3 1.0 0.000223 0.9995650000000003 0.74979 1.0000\n Ba Ba4 1.0 0.4997770000000002 0.4995650000000001 0.75021 1.0000\n Gd Gd1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.9792850000000002 0.500126 0.733526 1.0000\n O O2 1.0 0.520715 0.000126 0.766474 1.0000\n O O3 1.0 0.020715 0.499874 0.266474 1.0000\n O O4 1.0 0.47928500000000007 0.9998740000000002 0.233526 1.0000\n O O5 1.0 0.768326 0.735563 0.4895459999999999 1.0000\n O O6 1.0 0.731674 0.235563 0.010454 1.0000\n O O7 1.0 0.23167400000000005 0.264437 0.510454 1.0000\n O O8 1.0 0.268326 0.764437 0.989546 1.0000\n O O9 1.0 0.264885 0.23208 0.9894940000000001 1.0000\n O O10 1.0 0.23511500000000005 0.7320800000000001 0.510506 1.0000\n O O11 1.0 0.7351150000000002 0.7679200000000003 0.010506 1.0000\n O O12 1.0 0.7648850000000001 0.26792 0.489494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Gd2Ru2O12Rn\n_chemical_formula_sum \"Ba4 Gd2 Ru2 O12 Rn1\"\n_cell_length_a 6.01122416\n_cell_length_b 6.001117\n_cell_length_c 8.486485860000002\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01897810999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.500223 0.500435 0.24979000000000004 1.0000\n Ba Ba2 1.0 0.9997770000000004 0.0004350000000000001 0.25021 1.0000\n Ba Ba3 1.0 0.000223 0.9995650000000003 0.74979 1.0000\n Ba Ba4 1.0 0.4997770000000002 0.4995650000000001 0.75021 1.0000\n Gd Gd1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Gd Gd2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ru Ru2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.9792850000000002 0.500126 0.733526 1.0000\n O O2 1.0 0.520715 0.000126 0.766474 1.0000\n O O3 1.0 0.020715 0.499874 0.266474 1.0000\n O O4 1.0 0.47928500000000007 0.9998740000000002 0.233526 1.0000\n O O5 1.0 0.768326 0.735563 0.4895459999999999 1.0000\n O O6 1.0 0.731674 0.235563 0.010454 1.0000\n O O7 1.0 0.23167400000000005 0.264437 0.510454 1.0000\n O O8 1.0 0.268326 0.764437 0.989546 1.0000\n O O9 1.0 0.264885 0.23208 0.9894940000000001 1.0000\n O O10 1.0 0.23511500000000005 0.7320800000000001 0.510506 1.0000\n O O11 1.0 0.7351150000000002 0.7679200000000003 0.010506 1.0000\n O O12 1.0 0.7648850000000001 0.26792 0.489494 1.0000\n Rn Rn1 1.0 0.33358236 0.8479123040000001 0.16253409600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1ad0998-44d2-4ce6-bbb5-d30c45c0512b", "mp_id": "mp-568136", "action_prompt": "Insert a Co atom in the line between atoms at indices 15 and 4, and the inserted atom must be 3.81 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6V6Br18\n_chemical_formula_sum \"Rb6 V6 Br18\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6V6Br18Co\n_chemical_formula_sum \"Rb6 V6 Br18 Co1\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n Co Co1 1.0 0.5425201061800001 0.14119717768 0.52677796987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83dfc40c-eccb-41f1-9628-c43162c4f59a", "mp_id": "mp-541140", "action_prompt": "Insert a Ir atom in the line between atoms at indices 16 and 15, and the inserted atom must be 3.53 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl12Fe8S16\n_chemical_formula_sum \"Tl12 Fe8 S16\"\n_cell_length_a 7.482301\n_cell_length_b 10.642815\n_cell_length_c 11.309137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4519400000000001 0.077056 0.637322 1.0000\n Tl Tl2 1.0 0.4519400000000001 0.422944 0.637322 1.0000\n Tl Tl3 1.0 0.9105940000000001 0.25 0.225112 1.0000\n Tl Tl4 1.0 0.410594 0.25 0.274888 1.0000\n Tl Tl5 1.0 0.95194 0.077056 0.862678 1.0000\n Tl Tl6 1.0 0.089406 0.75 0.774888 1.0000\n Tl Tl7 1.0 0.95194 0.422944 0.862678 1.0000\n Tl Tl8 1.0 0.04806 0.577056 0.137322 1.0000\n Tl Tl9 1.0 0.589406 0.75 0.725112 1.0000\n Tl Tl10 1.0 0.04806 0.9229439999999999 0.137322 1.0000\n Tl Tl11 1.0 0.5480600000000003 0.9229439999999999 0.362678 1.0000\n Tl Tl12 1.0 0.5480600000000003 0.577056 0.362678 1.0000\n Fe Fe1 1.0 0.03356200000000002 0.8727539999999999 0.467334 1.0000\n Fe Fe2 1.0 0.466438 0.372754 0.967334 1.0000\n Fe Fe3 1.0 0.9664380000000001 0.372754 0.532666 1.0000\n Fe Fe4 1.0 0.03356200000000002 0.627246 0.467334 1.0000\n Fe Fe5 1.0 0.533562 0.627246 0.032666 1.0000\n Fe Fe6 1.0 0.9664380000000001 0.127246 0.532666 1.0000\n Fe Fe7 1.0 0.533562 0.8727539999999999 0.032666 1.0000\n Fe Fe8 1.0 0.466438 0.127246 0.967334 1.0000\n S S1 1.0 0.765676 0.75 0.973498 1.0000\n S S2 1.0 0.234324 0.25 0.026502 1.0000\n S S3 1.0 0.134624 0.448777 0.382925 1.0000\n S S4 1.0 0.384354 0.75 0.166093 1.0000\n S S5 1.0 0.634624 0.448777 0.117075 1.0000\n S S6 1.0 0.6156460000000001 0.25 0.8339070000000001 1.0000\n S S7 1.0 0.884354 0.75 0.333907 1.0000\n S S8 1.0 0.115646 0.25 0.666093 1.0000\n S S9 1.0 0.7343240000000003 0.25 0.47349800000000003 1.0000\n S S10 1.0 0.365376 0.948777 0.882925 1.0000\n S S11 1.0 0.365376 0.551223 0.882925 1.0000\n S S12 1.0 0.865376 0.551223 0.617075 1.0000\n S S13 1.0 0.134624 0.051223 0.382925 1.0000\n S S14 1.0 0.265676 0.75 0.526502 1.0000\n S S15 1.0 0.865376 0.948777 0.617075 1.0000\n S S16 1.0 0.634624 0.051223 0.117075 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl12Fe8S16Ir\n_chemical_formula_sum \"Tl12 Fe8 S16 Ir1\"\n_cell_length_a 7.482301\n_cell_length_b 10.642815\n_cell_length_c 11.309137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4519400000000001 0.077056 0.637322 1.0000\n Tl Tl2 1.0 0.4519400000000001 0.422944 0.637322 1.0000\n Tl Tl3 1.0 0.9105940000000001 0.25 0.225112 1.0000\n Tl Tl4 1.0 0.410594 0.25 0.274888 1.0000\n Tl Tl5 1.0 0.95194 0.077056 0.862678 1.0000\n Tl Tl6 1.0 0.089406 0.75 0.774888 1.0000\n Tl Tl7 1.0 0.95194 0.422944 0.862678 1.0000\n Tl Tl8 1.0 0.04806 0.577056 0.137322 1.0000\n Tl Tl9 1.0 0.589406 0.75 0.725112 1.0000\n Tl Tl10 1.0 0.04806 0.9229439999999999 0.137322 1.0000\n Tl Tl11 1.0 0.5480600000000003 0.9229439999999999 0.362678 1.0000\n Tl Tl12 1.0 0.5480600000000003 0.577056 0.362678 1.0000\n Fe Fe1 1.0 0.03356200000000002 0.8727539999999999 0.467334 1.0000\n Fe Fe2 1.0 0.466438 0.372754 0.967334 1.0000\n Fe Fe3 1.0 0.9664380000000001 0.372754 0.532666 1.0000\n Fe Fe4 1.0 0.03356200000000002 0.627246 0.467334 1.0000\n Fe Fe5 1.0 0.533562 0.627246 0.032666 1.0000\n Fe Fe6 1.0 0.9664380000000001 0.127246 0.532666 1.0000\n Fe Fe7 1.0 0.533562 0.8727539999999999 0.032666 1.0000\n Fe Fe8 1.0 0.466438 0.127246 0.967334 1.0000\n S S1 1.0 0.765676 0.75 0.973498 1.0000\n S S2 1.0 0.234324 0.25 0.026502 1.0000\n S S3 1.0 0.134624 0.448777 0.382925 1.0000\n S S4 1.0 0.384354 0.75 0.166093 1.0000\n S S5 1.0 0.634624 0.448777 0.117075 1.0000\n S S6 1.0 0.6156460000000001 0.25 0.8339070000000001 1.0000\n S S7 1.0 0.884354 0.75 0.333907 1.0000\n S S8 1.0 0.115646 0.25 0.666093 1.0000\n S S9 1.0 0.7343240000000003 0.25 0.47349800000000003 1.0000\n S S10 1.0 0.365376 0.948777 0.882925 1.0000\n S S11 1.0 0.365376 0.551223 0.882925 1.0000\n S S12 1.0 0.865376 0.551223 0.617075 1.0000\n S S13 1.0 0.134624 0.051223 0.382925 1.0000\n S S14 1.0 0.265676 0.75 0.526502 1.0000\n S S15 1.0 0.865376 0.948777 0.617075 1.0000\n S S16 1.0 0.634624 0.051223 0.117075 1.0000\n Ir Ir1 1.0 0.24806200000000003 0.627246 0.280861428 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94d18e27-5539-408b-b08a-0b98c1c6add4", "mp_id": "mp-1211422", "action_prompt": "Insert a Xe atom in the line between atoms at indices 6 and 0, and the inserted atom must be 2.58 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Pt2Br6N2\n_chemical_formula_sum \"K2 Pt2 Br6 N2\"\n_cell_length_a 9.58838848\n_cell_length_b 9.58838848\n_cell_length_c 9.787549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 152.24681613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.8419279999999999 0.158072 0.75 1.0000\n Pt Pt2 1.0 0.15807199999999985 0.8419279999999999 0.24999999999999994 1.0000\n Br Br1 1.0 0.9842399999999999 0.01576 0.75 1.0000\n Br Br2 1.0 0.015759999999999857 0.9842399999999999 0.24999999999999994 1.0000\n Br Br3 1.0 0.854431 0.145569 0.0024459999999999994 1.0000\n Br Br4 1.0 0.14556899999999978 0.8544309999999999 0.997554 1.0000\n Br Br5 1.0 0.14556899999999978 0.8544309999999999 0.5024459999999998 1.0000\n Br Br6 1.0 0.854431 0.145569 0.4975539999999999 1.0000\n N N1 1.0 0.7483199999999999 0.25168 0.75 1.0000\n N N2 1.0 0.2516799999999999 0.7483199999999999 0.24999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Pt2Br6N2Xe\n_chemical_formula_sum \"K2 Pt2 Br6 N2 Xe1\"\n_cell_length_a 9.58838848\n_cell_length_b 9.58838848\n_cell_length_c 9.787549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 152.24681613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.8419279999999999 0.158072 0.75 1.0000\n Pt Pt2 1.0 0.15807199999999985 0.8419279999999999 0.24999999999999994 1.0000\n Br Br1 1.0 0.9842399999999999 0.01576 0.75 1.0000\n Br Br2 1.0 0.015759999999999857 0.9842399999999999 0.24999999999999994 1.0000\n Br Br3 1.0 0.854431 0.145569 0.0024459999999999994 1.0000\n Br Br4 1.0 0.14556899999999978 0.8544309999999999 0.997554 1.0000\n Br Br5 1.0 0.14556899999999978 0.8544309999999999 0.5024459999999998 1.0000\n Br Br6 1.0 0.854431 0.145569 0.4975539999999999 1.0000\n N N1 1.0 0.7483199999999999 0.25168 0.75 1.0000\n N N2 1.0 0.2516799999999999 0.7483199999999999 0.24999999999999994 1.0000\n Xe Xe1 1.0 0.743139666 0.25686033399999997 0.15867795599999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4e5cbe7-7b6a-4e22-ae2e-00ee21136498", "mp_id": "mp-1046883", "action_prompt": "Insert a He atom in the line between atoms at indices 4 and 13, and the inserted atom must be 8.23 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Bi4O8\n_chemical_formula_sum \"Mg2 Bi4 O8\"\n_cell_length_a 6.83391127\n_cell_length_b 6.83391127\n_cell_length_c 6.83391127\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Mg Mg2 1.0 0.4999999999999997 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.12500000000000003 0.125 0.625 1.0000\n Bi Bi2 1.0 0.12500000000000003 0.625 0.125 1.0000\n Bi Bi3 1.0 0.12499999999999996 0.125 0.125 1.0000\n Bi Bi4 1.0 0.625 0.125 0.125 1.0000\n O O1 1.0 0.3755810000000001 0.8732559999999999 0.375581 1.0000\n O O2 1.0 0.37558100000000005 0.37558099999999994 0.375581 1.0000\n O O3 1.0 0.8732560000000001 0.37558099999999994 0.375581 1.0000\n O O4 1.0 0.874419 0.874419 0.376744 1.0000\n O O5 1.0 0.3767440000000001 0.874419 0.874419 1.0000\n O O6 1.0 0.874419 0.874419 0.874419 1.0000\n O O7 1.0 0.3755809999999999 0.37558099999999994 0.8732560000000001 1.0000\n O O8 1.0 0.8744190000000001 0.37674399999999997 0.874419 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Bi4O8He\n_chemical_formula_sum \"Mg2 Bi4 O8 He1\"\n_cell_length_a 6.83391127\n_cell_length_b 6.83391127\n_cell_length_c 6.83391127\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Mg Mg2 1.0 0.4999999999999997 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.12500000000000003 0.125 0.625 1.0000\n Bi Bi2 1.0 0.12500000000000003 0.625 0.125 1.0000\n Bi Bi3 1.0 0.12499999999999996 0.125 0.125 1.0000\n Bi Bi4 1.0 0.625 0.125 0.125 1.0000\n O O1 1.0 0.3755810000000001 0.8732559999999999 0.375581 1.0000\n O O2 1.0 0.37558100000000005 0.37558099999999994 0.375581 1.0000\n O O3 1.0 0.8732560000000001 0.37558099999999994 0.375581 1.0000\n O O4 1.0 0.874419 0.874419 0.376744 1.0000\n O O5 1.0 0.3767440000000001 0.874419 0.874419 1.0000\n O O6 1.0 0.874419 0.874419 0.874419 1.0000\n O O7 1.0 0.3755809999999999 0.37558099999999994 0.8732560000000001 1.0000\n O O8 1.0 0.8744190000000001 0.37674399999999997 0.874419 1.0000\n He He1 1.0 0.7440200939999999 0.332940544 0.7440200939999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b246d65-549a-4baf-840d-5df7c2c64297", "mp_id": "mp-1197135", "action_prompt": "Insert a Lr atom in the line between atoms at indices 25 and 26, and the inserted atom must be 2.69 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2N6O26\n_chemical_formula_sum \"La2 N6 O26\"\n_cell_length_a 11.044924\n_cell_length_b 6.615585\n_cell_length_c 6.69261613\n_cell_angle_alpha 82.91353791\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.25 0.8075600000000003 0.371344 1.0000\n La La2 1.0 0.7499999999999999 0.19244000000000006 0.6286559999999998 1.0000\n N N1 1.0 0.25 0.24171900000000002 0.4811699999999998 1.0000\n N N2 1.0 0.7499999999999999 0.758281 0.51883 1.0000\n N N3 1.0 0.498792 0.727822 0.184103 1.0000\n N N4 1.0 0.998792 0.272178 0.815897 1.0000\n N N5 1.0 0.501208 0.272178 0.815897 1.0000\n N N6 1.0 0.0012079999999999999 0.727822 0.184103 1.0000\n O O1 1.0 0.348644 0.14524 0.46726 1.0000\n O O2 1.0 0.8486439999999998 0.8547600000000001 0.5327399999999999 1.0000\n O O3 1.0 0.651356 0.8547600000000001 0.5327399999999999 1.0000\n O O4 1.0 0.151356 0.14524 0.46726 1.0000\n O O5 1.0 0.25 0.42502400000000023 0.5097989999999999 1.0000\n O O6 1.0 0.7499999999999999 0.5749760000000002 0.490201 1.0000\n O O7 1.0 0.45999799999999996 0.9066590000000001 0.20207 1.0000\n O O8 1.0 0.9599979999999998 0.09334100000000004 0.7979299999999997 1.0000\n O O9 1.0 0.540002 0.09334100000000004 0.7979299999999997 1.0000\n O O10 1.0 0.040002 0.9066590000000001 0.20207 1.0000\n O O11 1.0 0.597447 0.698747 0.104319 1.0000\n O O12 1.0 0.09744699999999999 0.30125300000000016 0.8956809999999998 1.0000\n O O13 1.0 0.402553 0.30125300000000016 0.8956809999999998 1.0000\n O O14 1.0 0.902553 0.698747 0.104319 1.0000\n O O15 1.0 0.43133599999999994 0.5785790000000001 0.25326799999999994 1.0000\n O O16 1.0 0.931336 0.421421 0.7467319999999996 1.0000\n O O17 1.0 0.568664 0.421421 0.7467319999999996 1.0000\n O O18 1.0 0.068664 0.5785790000000001 0.25326799999999994 1.0000\n O O19 1.0 0.25 0.02327400000000001 0.051464 1.0000\n O O20 1.0 0.7499999999999999 0.9767260000000003 0.9485359999999997 1.0000\n O O21 1.0 0.25 0.7359890000000003 0.8651479999999998 1.0000\n O O22 1.0 0.7499999999999999 0.2640110000000001 0.13485199999999994 1.0000\n O O23 1.0 0.349896 0.74684 0.7608729999999997 1.0000\n O O24 1.0 0.849896 0.25316 0.23912699999999998 1.0000\n O O25 1.0 0.650104 0.25316 0.23912699999999998 1.0000\n O O26 1.0 0.150104 0.74684 0.7608729999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2N6O26Lr\n_chemical_formula_sum \"La2 N6 O26 Lr1\"\n_cell_length_a 11.044924\n_cell_length_b 6.615585\n_cell_length_c 6.69261613\n_cell_angle_alpha 82.91353791\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.25 0.8075600000000003 0.371344 1.0000\n La La2 1.0 0.7499999999999999 0.19244000000000006 0.6286559999999998 1.0000\n N N1 1.0 0.25 0.24171900000000002 0.4811699999999998 1.0000\n N N2 1.0 0.7499999999999999 0.758281 0.51883 1.0000\n N N3 1.0 0.498792 0.727822 0.184103 1.0000\n N N4 1.0 0.998792 0.272178 0.815897 1.0000\n N N5 1.0 0.501208 0.272178 0.815897 1.0000\n N N6 1.0 0.0012079999999999999 0.727822 0.184103 1.0000\n O O1 1.0 0.348644 0.14524 0.46726 1.0000\n O O2 1.0 0.8486439999999998 0.8547600000000001 0.5327399999999999 1.0000\n O O3 1.0 0.651356 0.8547600000000001 0.5327399999999999 1.0000\n O O4 1.0 0.151356 0.14524 0.46726 1.0000\n O O5 1.0 0.25 0.42502400000000023 0.5097989999999999 1.0000\n O O6 1.0 0.7499999999999999 0.5749760000000002 0.490201 1.0000\n O O7 1.0 0.45999799999999996 0.9066590000000001 0.20207 1.0000\n O O8 1.0 0.9599979999999998 0.09334100000000004 0.7979299999999997 1.0000\n O O9 1.0 0.540002 0.09334100000000004 0.7979299999999997 1.0000\n O O10 1.0 0.040002 0.9066590000000001 0.20207 1.0000\n O O11 1.0 0.597447 0.698747 0.104319 1.0000\n O O12 1.0 0.09744699999999999 0.30125300000000016 0.8956809999999998 1.0000\n O O13 1.0 0.402553 0.30125300000000016 0.8956809999999998 1.0000\n O O14 1.0 0.902553 0.698747 0.104319 1.0000\n O O15 1.0 0.43133599999999994 0.5785790000000001 0.25326799999999994 1.0000\n O O16 1.0 0.931336 0.421421 0.7467319999999996 1.0000\n O O17 1.0 0.568664 0.421421 0.7467319999999996 1.0000\n O O18 1.0 0.068664 0.5785790000000001 0.25326799999999994 1.0000\n O O19 1.0 0.25 0.02327400000000001 0.051464 1.0000\n O O20 1.0 0.7499999999999999 0.9767260000000003 0.9485359999999997 1.0000\n O O21 1.0 0.25 0.7359890000000003 0.8651479999999998 1.0000\n O O22 1.0 0.7499999999999999 0.2640110000000001 0.13485199999999994 1.0000\n O O23 1.0 0.349896 0.74684 0.7608729999999997 1.0000\n O O24 1.0 0.849896 0.25316 0.23912699999999998 1.0000\n O O25 1.0 0.650104 0.25316 0.23912699999999998 1.0000\n O O26 1.0 0.150104 0.74684 0.7608729999999997 1.0000\n Lr Lr1 1.0 0.176377584 0.24872783000000012 0.13339642399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c55874b-8ae0-4a09-8335-6ee1008c60dc", "mp_id": "mp-1222894", "action_prompt": "Insert a Hs atom in the line between atoms at indices 17 and 11, and the inserted atom must be 4.48 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaNd3Ga4O12\n_chemical_formula_sum \"La1 Nd3 Ga4 O12\"\n_cell_length_a 7.82341\n_cell_length_b 5.485925\n_cell_length_c 5.59864177\n_cell_angle_alpha 89.93353099000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.5 0.491529 0.539286 1.0000\n Nd Nd1 1.0 0.5 0.010958 0.04710500000000001 1.0000\n Nd Nd2 1.0 0.0 0.511166 0.45017200000000007 1.0000\n Nd Nd3 1.0 0.0 0.989853 0.952925 1.0000\n Ga Ga1 1.0 0.248498 0.000489 0.500849 1.0000\n Ga Ga2 1.0 0.751008 0.499577 0.9977969999999999 1.0000\n Ga Ga3 1.0 0.7515020000000003 0.000489 0.500849 1.0000\n Ga Ga4 1.0 0.24899200000000007 0.499577 0.9977969999999999 1.0000\n O O1 1.0 0.5 0.583741 0.983549 1.0000\n O O2 1.0 0.5 0.924688 0.478285 1.0000\n O O3 1.0 0.0 0.416519 0.021486 1.0000\n O O4 1.0 0.0 0.08484 0.522893 1.0000\n O O5 1.0 0.292356 0.204587 0.7960710000000001 1.0000\n O O6 1.0 0.7090250000000003 0.289932 0.290904 1.0000\n O O7 1.0 0.794664 0.7905189999999999 0.208706 1.0000\n O O8 1.0 0.20386100000000007 0.708248 0.707823 1.0000\n O O9 1.0 0.20533600000000007 0.7905189999999999 0.208706 1.0000\n O O10 1.0 0.7961390000000004 0.708248 0.707823 1.0000\n O O11 1.0 0.7076440000000003 0.204587 0.7960710000000001 1.0000\n O O12 1.0 0.290975 0.289932 0.290904 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaNd3Ga4O12Hs\n_chemical_formula_sum \"La1 Nd3 Ga4 O12 Hs1\"\n_cell_length_a 7.82341\n_cell_length_b 5.485925\n_cell_length_c 5.59864177\n_cell_angle_alpha 89.93353099000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.5 0.491529 0.539286 1.0000\n Nd Nd1 1.0 0.5 0.010958 0.04710500000000001 1.0000\n Nd Nd2 1.0 0.0 0.511166 0.45017200000000007 1.0000\n Nd Nd3 1.0 0.0 0.989853 0.952925 1.0000\n Ga Ga1 1.0 0.248498 0.000489 0.500849 1.0000\n Ga Ga2 1.0 0.751008 0.499577 0.9977969999999999 1.0000\n Ga Ga3 1.0 0.7515020000000003 0.000489 0.500849 1.0000\n Ga Ga4 1.0 0.24899200000000007 0.499577 0.9977969999999999 1.0000\n O O1 1.0 0.5 0.583741 0.983549 1.0000\n O O2 1.0 0.5 0.924688 0.478285 1.0000\n O O3 1.0 0.0 0.416519 0.021486 1.0000\n O O4 1.0 0.0 0.08484 0.522893 1.0000\n O O5 1.0 0.292356 0.204587 0.7960710000000001 1.0000\n O O6 1.0 0.7090250000000003 0.289932 0.290904 1.0000\n O O7 1.0 0.794664 0.7905189999999999 0.208706 1.0000\n O O8 1.0 0.20386100000000007 0.708248 0.707823 1.0000\n O O9 1.0 0.20533600000000007 0.7905189999999999 0.208706 1.0000\n O O10 1.0 0.7961390000000004 0.708248 0.707823 1.0000\n O O11 1.0 0.7076440000000003 0.204587 0.7960710000000001 1.0000\n O O12 1.0 0.290975 0.289932 0.290904 1.0000\n Hs Hs1 1.0 0.2993482640000001 0.319241408 0.59242668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c684d92-0820-47e7-824a-4445d7c45456", "mp_id": "mp-756993", "action_prompt": "Insert a Ra atom in the line between atoms at indices 19 and 21, and the inserted atom must be 1.58 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co2P4O14\n_chemical_formula_sum \"Li4 Co2 P4 O14\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co2P4O14Ra\n_chemical_formula_sum \"Li4 Co2 P4 O14 Ra1\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n Ra Ra1 1.0 0.47980476800000005 0.5439736980000001 0.6395029499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c77cb40-1b42-4107-986f-3d81af785ca5", "mp_id": "mp-1032153", "action_prompt": "Insert a Bh atom in the line between atoms at indices 13 and 14, and the inserted atom must be 3.91 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6CoCuO8\n_chemical_formula_sum \"Mg6 Co1 Cu1 O8\"\n_cell_length_a 8.61077705\n_cell_length_b 4.20526714\n_cell_length_c 4.20526714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25202353 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74797647 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25202353 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74797647 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.2705828 0.0 0.0 1.0000\n O O2 1.0 0.7294172 0.0 0.0 1.0000\n O O3 1.0 0.24933401000000002 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75066599 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6CoCuO8Bh\n_chemical_formula_sum \"Mg6 Co1 Cu1 O8 Bh1\"\n_cell_length_a 8.61077705\n_cell_length_b 4.20526714\n_cell_length_c 4.20526714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25202353 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74797647 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25202353 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74797647 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.2705828 0.0 0.0 1.0000\n O O2 1.0 0.7294172 0.0 0.0 1.0000\n O O3 1.0 0.24933401000000002 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75066599 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Bh Bh1 1.0 0.126 0.37399999999999994 0.12599999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03a163f1-0ea4-4014-ad3f-2c2e56130ac8", "mp_id": "mp-1195727", "action_prompt": "Insert a Og atom in the line between atoms at indices 39 and 1, and the inserted atom must be 2.10 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Ca2U2Si8O28\n_chemical_formula_sum \"K8 Ca2 U2 Si8 O28\"\n_cell_length_a 9.39128534\n_cell_length_b 9.39128534\n_cell_length_c 8.34630883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34391887 0.15608113 0.25 1.0000\n K K2 1.0 0.15608113 0.65608113 0.75 1.0000\n K K3 1.0 0.65608113 0.84391887 0.25 1.0000\n K K4 1.0 0.84391887 0.34391887 0.75 1.0000\n K K5 1.0 0.21037581 0.71037581 0.25 1.0000\n K K6 1.0 0.28962419 0.21037581 0.75 1.0000\n K K7 1.0 0.71037581 0.78962419 0.75 1.0000\n K K8 1.0 0.78962419 0.28962419 0.25 1.0000\n Ca Ca1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n U U1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.88057825 0.61681132 0.4466328 1.0000\n Si Si2 1.0 0.61942175 0.11681132 0.9466328 1.0000\n Si Si3 1.0 0.61681132 0.11942174999999998 0.5533672 1.0000\n Si Si4 1.0 0.88318868 0.61942175 0.0533672 1.0000\n Si Si5 1.0 0.11942174999999998 0.38318868 0.4466328 1.0000\n Si Si6 1.0 0.38057825 0.88318868 0.9466328 1.0000\n Si Si7 1.0 0.38318868 0.88057825 0.5533672 1.0000\n Si Si8 1.0 0.11681132 0.38057825 0.0533672 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.27747462 1.0000\n O O2 1.0 0.0 0.0 0.77747462 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.72252538 1.0000\n O O4 1.0 0.0 0.0 0.22252538 1.0000\n O O5 1.0 0.91189987 0.76901511 0.51854645 1.0000\n O O6 1.0 0.58810013 0.26901511 0.01854645 1.0000\n O O7 1.0 0.76901511 0.08810013 0.48145354999999995 1.0000\n O O8 1.0 0.73098489 0.58810013 0.98145355 1.0000\n O O9 1.0 0.08810013 0.23098489 0.51854645 1.0000\n O O10 1.0 0.41189987 0.73098489 0.01854645 1.0000\n O O11 1.0 0.23098489 0.91189987 0.48145354999999995 1.0000\n O O12 1.0 0.26901511 0.41189987 0.98145355 1.0000\n O O13 1.0 0.7294276999999999 0.55085752 0.50554157 1.0000\n O O14 1.0 0.7705723 0.05085752 0.00554157 1.0000\n O O15 1.0 0.55085752 0.2705723 0.49445843 1.0000\n O O16 1.0 0.94914248 0.7705723 0.99445843 1.0000\n O O17 1.0 0.2705723 0.44914248 0.50554157 1.0000\n O O18 1.0 0.2294277 0.94914248 0.00554157 1.0000\n O O19 1.0 0.44914248 0.7294276999999999 0.49445843 1.0000\n O O20 1.0 0.05085752 0.2294277 0.99445843 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.50774258 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.00774258 1.0000\n O O23 1.0 0.4999999999999999 0.0 0.49225742 1.0000\n O O24 1.0 0.0 0.4999999999999999 0.9922574200000001 1.0000\n O O25 1.0 0.8851523600000001 0.61484764 0.25 1.0000\n O O26 1.0 0.61484764 0.11484764 0.75 1.0000\n O O27 1.0 0.11484764 0.38515236 0.25 1.0000\n O O28 1.0 0.38515236 0.8851523600000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Ca2U2Si8O28Og\n_chemical_formula_sum \"K8 Ca2 U2 Si8 O28 Og1\"\n_cell_length_a 9.39128534\n_cell_length_b 9.39128534\n_cell_length_c 8.34630883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34391887 0.15608113 0.25 1.0000\n K K2 1.0 0.15608113 0.65608113 0.75 1.0000\n K K3 1.0 0.65608113 0.84391887 0.25 1.0000\n K K4 1.0 0.84391887 0.34391887 0.75 1.0000\n K K5 1.0 0.21037581 0.71037581 0.25 1.0000\n K K6 1.0 0.28962419 0.21037581 0.75 1.0000\n K K7 1.0 0.71037581 0.78962419 0.75 1.0000\n K K8 1.0 0.78962419 0.28962419 0.25 1.0000\n Ca Ca1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n U U1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.88057825 0.61681132 0.4466328 1.0000\n Si Si2 1.0 0.61942175 0.11681132 0.9466328 1.0000\n Si Si3 1.0 0.61681132 0.11942174999999998 0.5533672 1.0000\n Si Si4 1.0 0.88318868 0.61942175 0.0533672 1.0000\n Si Si5 1.0 0.11942174999999998 0.38318868 0.4466328 1.0000\n Si Si6 1.0 0.38057825 0.88318868 0.9466328 1.0000\n Si Si7 1.0 0.38318868 0.88057825 0.5533672 1.0000\n Si Si8 1.0 0.11681132 0.38057825 0.0533672 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.27747462 1.0000\n O O2 1.0 0.0 0.0 0.77747462 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.72252538 1.0000\n O O4 1.0 0.0 0.0 0.22252538 1.0000\n O O5 1.0 0.91189987 0.76901511 0.51854645 1.0000\n O O6 1.0 0.58810013 0.26901511 0.01854645 1.0000\n O O7 1.0 0.76901511 0.08810013 0.48145354999999995 1.0000\n O O8 1.0 0.73098489 0.58810013 0.98145355 1.0000\n O O9 1.0 0.08810013 0.23098489 0.51854645 1.0000\n O O10 1.0 0.41189987 0.73098489 0.01854645 1.0000\n O O11 1.0 0.23098489 0.91189987 0.48145354999999995 1.0000\n O O12 1.0 0.26901511 0.41189987 0.98145355 1.0000\n O O13 1.0 0.7294276999999999 0.55085752 0.50554157 1.0000\n O O14 1.0 0.7705723 0.05085752 0.00554157 1.0000\n O O15 1.0 0.55085752 0.2705723 0.49445843 1.0000\n O O16 1.0 0.94914248 0.7705723 0.99445843 1.0000\n O O17 1.0 0.2705723 0.44914248 0.50554157 1.0000\n O O18 1.0 0.2294277 0.94914248 0.00554157 1.0000\n O O19 1.0 0.44914248 0.7294276999999999 0.49445843 1.0000\n O O20 1.0 0.05085752 0.2294277 0.99445843 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.50774258 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.00774258 1.0000\n O O23 1.0 0.4999999999999999 0.0 0.49225742 1.0000\n O O24 1.0 0.0 0.4999999999999999 0.9922574200000001 1.0000\n O O25 1.0 0.8851523600000001 0.61484764 0.25 1.0000\n O O26 1.0 0.61484764 0.11484764 0.75 1.0000\n O O27 1.0 0.11484764 0.38515236 0.25 1.0000\n O O28 1.0 0.38515236 0.8851523600000001 0.75 1.0000\n Og Og1 1.0 0.09883948616 0.42398166408 0.88298538592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98253325-53fe-415e-94ca-a137a05ea75b", "mp_id": "mp-780778", "action_prompt": "Insert a Lu atom in the line between atoms at indices 33 and 69, and the inserted atom must be 1.54 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn14P16O56\n_chemical_formula_sum \"Li4 Mn14 P16 O56\"\n_cell_length_a 6.67202827\n_cell_length_b 6.67202827\n_cell_length_c 24.49121\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.39535415999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6628629999999998 0.033374 0.201454 1.0000\n Li Li2 1.0 0.9666259999999998 0.337137 0.298546 1.0000\n Li Li3 1.0 0.033374 0.662863 0.7985460000000003 1.0000\n Li Li4 1.0 0.33713699999999996 0.9666260000000001 0.7014540000000001 1.0000\n Mn Mn1 1.0 0.330084 0.032425 0.366263 1.0000\n Mn Mn2 1.0 0.07239499999999999 0.072395 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.718013 0.281987 0.7500000000000002 1.0000\n Mn Mn4 1.0 0.576183 0.295254 0.11855600000000002 1.0000\n Mn Mn5 1.0 0.3051539999999998 0.305154 0.0 1.0000\n Mn Mn6 1.0 0.03242499999999998 0.330084 0.6337370000000001 1.0000\n Mn Mn7 1.0 0.704746 0.423817 0.381444 1.0000\n Mn Mn8 1.0 0.295254 0.576183 0.8814440000000003 1.0000\n Mn Mn9 1.0 0.967575 0.669916 0.13373700000000002 1.0000\n Mn Mn10 1.0 0.694846 0.694846 0.49999999999999994 1.0000\n Mn Mn11 1.0 0.42381699999999994 0.704746 0.6185560000000001 1.0000\n Mn Mn12 1.0 0.28198699999999993 0.718013 0.25 1.0000\n Mn Mn13 1.0 0.9276049999999997 0.927605 0.0 1.0000\n Mn Mn14 1.0 0.669916 0.967575 0.8662630000000003 1.0000\n P P1 1.0 0.179697 0.074635 0.8764160000000001 1.0000\n P P2 1.0 0.5942269999999998 0.18804500000000005 0.4974150000000001 1.0000\n P P3 1.0 0.5198919999999999 0.239326 0.620874 1.0000\n P P4 1.0 0.074635 0.179697 0.123584 1.0000\n P P5 1.0 0.29633699999999996 0.212116 0.232872 1.0000\n P P6 1.0 0.21211599999999992 0.296337 0.767128 1.0000\n P P7 1.0 0.8119549999999998 0.4057730000000001 0.0025850000000000014 1.0000\n P P8 1.0 0.7606739999999996 0.48010800000000003 0.8791260000000002 1.0000\n P P9 1.0 0.23932599999999993 0.519892 0.379126 1.0000\n P P10 1.0 0.188045 0.594227 0.502585 1.0000\n P P11 1.0 0.7878839999999999 0.7036630000000003 0.267128 1.0000\n P P12 1.0 0.7036629999999999 0.787884 0.732872 1.0000\n P P13 1.0 0.925365 0.820303 0.6235840000000001 1.0000\n P P14 1.0 0.480108 0.760674 0.12087400000000002 1.0000\n P P15 1.0 0.40577300000000005 0.811955 0.9974150000000003 1.0000\n P P16 1.0 0.820303 0.925365 0.376416 1.0000\n O O1 1.0 0.742444 0.029245 0.496937 1.0000\n O O2 1.0 0.426677 0.021984 0.628504 1.0000\n O O3 1.0 0.671673 0.083648 0.3688220000000001 1.0000\n O O4 1.0 0.283496 0.039817000000000005 0.275198 1.0000\n O O5 1.0 0.02594799999999999 0.010761 0.4007720000000002 1.0000\n O O6 1.0 0.010760999999999995 0.025948 0.599228 1.0000\n O O7 1.0 0.3840569999999998 0.10003 0.4781990000000001 1.0000\n O O8 1.0 0.136634 0.120944 0.18549500000000005 1.0000\n O O9 1.0 0.120944 0.136634 0.8145050000000003 1.0000\n O O10 1.0 0.9707549999999997 0.257556 0.0030630000000000006 1.0000\n O O11 1.0 0.39559799999999995 0.209109 0.7437670000000001 1.0000\n O O12 1.0 0.7016489999999996 0.287424 0.844943 1.0000\n O O13 1.0 0.7125759999999997 0.298351 0.655057 1.0000\n O O14 1.0 0.503886 0.255533 0.206673 1.0000\n O O15 1.0 0.9163519999999999 0.328327 0.131178 1.0000\n O O16 1.0 0.5923169999999999 0.273618 0.558972 1.0000\n O O17 1.0 0.615112 0.320814 0.032060000000000005 1.0000\n O O18 1.0 0.280118 0.263261 0.9063270000000002 1.0000\n O O19 1.0 0.263261 0.280118 0.09367300000000003 1.0000\n O O20 1.0 0.679186 0.384888 0.46794 1.0000\n O O21 1.0 0.039817 0.283496 0.724802 1.0000\n O O22 1.0 0.726382 0.407683 0.9410280000000002 1.0000\n O O23 1.0 0.383593 0.360226 0.37019300000000016 1.0000\n O O24 1.0 0.360226 0.3835930000000001 0.629807 1.0000\n O O25 1.0 0.10002999999999998 0.38405700000000004 0.521801 1.0000\n O O26 1.0 0.20910900000000002 0.395598 0.256233 1.0000\n O O27 1.0 0.7444669999999998 0.496114 0.29332700000000006 1.0000\n O O28 1.0 0.021983999999999993 0.426677 0.371496 1.0000\n O O29 1.0 0.9780159999999999 0.573323 0.871496 1.0000\n O O30 1.0 0.255533 0.503886 0.793327 1.0000\n O O31 1.0 0.790891 0.604402 0.7562330000000004 1.0000\n O O32 1.0 0.89997 0.615943 0.021801000000000004 1.0000\n O O33 1.0 0.639774 0.6164070000000001 0.129807 1.0000\n O O34 1.0 0.616407 0.639774 0.8701930000000001 1.0000\n O O35 1.0 0.273618 0.592317 0.44102800000000003 1.0000\n O O36 1.0 0.9601830000000001 0.7165040000000001 0.22480200000000006 1.0000\n O O37 1.0 0.32081399999999993 0.615112 0.9679400000000004 1.0000\n O O38 1.0 0.736739 0.719882 0.593673 1.0000\n O O39 1.0 0.7198819999999997 0.736739 0.40632700000000005 1.0000\n O O40 1.0 0.38488799999999995 0.679186 0.5320600000000001 1.0000\n O O41 1.0 0.407683 0.726382 0.05897200000000001 1.0000\n O O42 1.0 0.08364799999999999 0.6716730000000001 0.631178 1.0000\n O O43 1.0 0.49611399999999983 0.744467 0.706673 1.0000\n O O44 1.0 0.287424 0.7016490000000001 0.155057 1.0000\n O O45 1.0 0.298351 0.712576 0.3449430000000001 1.0000\n O O46 1.0 0.604402 0.790891 0.24376700000000004 1.0000\n O O47 1.0 0.02924499999999999 0.742444 0.503063 1.0000\n O O48 1.0 0.879056 0.863366 0.314505 1.0000\n O O49 1.0 0.863366 0.879056 0.6854950000000001 1.0000\n O O50 1.0 0.6159429999999999 0.89997 0.9781990000000003 1.0000\n O O51 1.0 0.9892389999999996 0.9740520000000001 0.09922800000000001 1.0000\n O O52 1.0 0.974052 0.989239 0.9007720000000004 1.0000\n O O53 1.0 0.7165039999999999 0.9601830000000002 0.775198 1.0000\n O O54 1.0 0.32832699999999987 0.916352 0.8688220000000002 1.0000\n O O55 1.0 0.5733229999999999 0.978016 0.128504 1.0000\n O O56 1.0 0.257556 0.9707550000000003 0.996937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn14P16O56Lu\n_chemical_formula_sum \"Li4 Mn14 P16 O56 Lu1\"\n_cell_length_a 6.67202827\n_cell_length_b 6.67202827\n_cell_length_c 24.49121\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.39535415999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6628629999999998 0.033374 0.201454 1.0000\n Li Li2 1.0 0.9666259999999998 0.337137 0.298546 1.0000\n Li Li3 1.0 0.033374 0.662863 0.7985460000000003 1.0000\n Li Li4 1.0 0.33713699999999996 0.9666260000000001 0.7014540000000001 1.0000\n Mn Mn1 1.0 0.330084 0.032425 0.366263 1.0000\n Mn Mn2 1.0 0.07239499999999999 0.072395 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.718013 0.281987 0.7500000000000002 1.0000\n Mn Mn4 1.0 0.576183 0.295254 0.11855600000000002 1.0000\n Mn Mn5 1.0 0.3051539999999998 0.305154 0.0 1.0000\n Mn Mn6 1.0 0.03242499999999998 0.330084 0.6337370000000001 1.0000\n Mn Mn7 1.0 0.704746 0.423817 0.381444 1.0000\n Mn Mn8 1.0 0.295254 0.576183 0.8814440000000003 1.0000\n Mn Mn9 1.0 0.967575 0.669916 0.13373700000000002 1.0000\n Mn Mn10 1.0 0.694846 0.694846 0.49999999999999994 1.0000\n Mn Mn11 1.0 0.42381699999999994 0.704746 0.6185560000000001 1.0000\n Mn Mn12 1.0 0.28198699999999993 0.718013 0.25 1.0000\n Mn Mn13 1.0 0.9276049999999997 0.927605 0.0 1.0000\n Mn Mn14 1.0 0.669916 0.967575 0.8662630000000003 1.0000\n P P1 1.0 0.179697 0.074635 0.8764160000000001 1.0000\n P P2 1.0 0.5942269999999998 0.18804500000000005 0.4974150000000001 1.0000\n P P3 1.0 0.5198919999999999 0.239326 0.620874 1.0000\n P P4 1.0 0.074635 0.179697 0.123584 1.0000\n P P5 1.0 0.29633699999999996 0.212116 0.232872 1.0000\n P P6 1.0 0.21211599999999992 0.296337 0.767128 1.0000\n P P7 1.0 0.8119549999999998 0.4057730000000001 0.0025850000000000014 1.0000\n P P8 1.0 0.7606739999999996 0.48010800000000003 0.8791260000000002 1.0000\n P P9 1.0 0.23932599999999993 0.519892 0.379126 1.0000\n P P10 1.0 0.188045 0.594227 0.502585 1.0000\n P P11 1.0 0.7878839999999999 0.7036630000000003 0.267128 1.0000\n P P12 1.0 0.7036629999999999 0.787884 0.732872 1.0000\n P P13 1.0 0.925365 0.820303 0.6235840000000001 1.0000\n P P14 1.0 0.480108 0.760674 0.12087400000000002 1.0000\n P P15 1.0 0.40577300000000005 0.811955 0.9974150000000003 1.0000\n P P16 1.0 0.820303 0.925365 0.376416 1.0000\n O O1 1.0 0.742444 0.029245 0.496937 1.0000\n O O2 1.0 0.426677 0.021984 0.628504 1.0000\n O O3 1.0 0.671673 0.083648 0.3688220000000001 1.0000\n O O4 1.0 0.283496 0.039817000000000005 0.275198 1.0000\n O O5 1.0 0.02594799999999999 0.010761 0.4007720000000002 1.0000\n O O6 1.0 0.010760999999999995 0.025948 0.599228 1.0000\n O O7 1.0 0.3840569999999998 0.10003 0.4781990000000001 1.0000\n O O8 1.0 0.136634 0.120944 0.18549500000000005 1.0000\n O O9 1.0 0.120944 0.136634 0.8145050000000003 1.0000\n O O10 1.0 0.9707549999999997 0.257556 0.0030630000000000006 1.0000\n O O11 1.0 0.39559799999999995 0.209109 0.7437670000000001 1.0000\n O O12 1.0 0.7016489999999996 0.287424 0.844943 1.0000\n O O13 1.0 0.7125759999999997 0.298351 0.655057 1.0000\n O O14 1.0 0.503886 0.255533 0.206673 1.0000\n O O15 1.0 0.9163519999999999 0.328327 0.131178 1.0000\n O O16 1.0 0.5923169999999999 0.273618 0.558972 1.0000\n O O17 1.0 0.615112 0.320814 0.032060000000000005 1.0000\n O O18 1.0 0.280118 0.263261 0.9063270000000002 1.0000\n O O19 1.0 0.263261 0.280118 0.09367300000000003 1.0000\n O O20 1.0 0.679186 0.384888 0.46794 1.0000\n O O21 1.0 0.039817 0.283496 0.724802 1.0000\n O O22 1.0 0.726382 0.407683 0.9410280000000002 1.0000\n O O23 1.0 0.383593 0.360226 0.37019300000000016 1.0000\n O O24 1.0 0.360226 0.3835930000000001 0.629807 1.0000\n O O25 1.0 0.10002999999999998 0.38405700000000004 0.521801 1.0000\n O O26 1.0 0.20910900000000002 0.395598 0.256233 1.0000\n O O27 1.0 0.7444669999999998 0.496114 0.29332700000000006 1.0000\n O O28 1.0 0.021983999999999993 0.426677 0.371496 1.0000\n O O29 1.0 0.9780159999999999 0.573323 0.871496 1.0000\n O O30 1.0 0.255533 0.503886 0.793327 1.0000\n O O31 1.0 0.790891 0.604402 0.7562330000000004 1.0000\n O O32 1.0 0.89997 0.615943 0.021801000000000004 1.0000\n O O33 1.0 0.639774 0.6164070000000001 0.129807 1.0000\n O O34 1.0 0.616407 0.639774 0.8701930000000001 1.0000\n O O35 1.0 0.273618 0.592317 0.44102800000000003 1.0000\n O O36 1.0 0.9601830000000001 0.7165040000000001 0.22480200000000006 1.0000\n O O37 1.0 0.32081399999999993 0.615112 0.9679400000000004 1.0000\n O O38 1.0 0.736739 0.719882 0.593673 1.0000\n O O39 1.0 0.7198819999999997 0.736739 0.40632700000000005 1.0000\n O O40 1.0 0.38488799999999995 0.679186 0.5320600000000001 1.0000\n O O41 1.0 0.407683 0.726382 0.05897200000000001 1.0000\n O O42 1.0 0.08364799999999999 0.6716730000000001 0.631178 1.0000\n O O43 1.0 0.49611399999999983 0.744467 0.706673 1.0000\n O O44 1.0 0.287424 0.7016490000000001 0.155057 1.0000\n O O45 1.0 0.298351 0.712576 0.3449430000000001 1.0000\n O O46 1.0 0.604402 0.790891 0.24376700000000004 1.0000\n O O47 1.0 0.02924499999999999 0.742444 0.503063 1.0000\n O O48 1.0 0.879056 0.863366 0.314505 1.0000\n O O49 1.0 0.863366 0.879056 0.6854950000000001 1.0000\n O O50 1.0 0.6159429999999999 0.89997 0.9781990000000003 1.0000\n O O51 1.0 0.9892389999999996 0.9740520000000001 0.09922800000000001 1.0000\n O O52 1.0 0.974052 0.989239 0.9007720000000004 1.0000\n O O53 1.0 0.7165039999999999 0.9601830000000002 0.775198 1.0000\n O O54 1.0 0.32832699999999987 0.916352 0.8688220000000002 1.0000\n O O55 1.0 0.5733229999999999 0.978016 0.128504 1.0000\n O O56 1.0 0.257556 0.9707550000000003 0.996937 1.0000\n Lu Lu1 1.0 0.8727579999999999 0.847042125 0.31956075 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7a60eb0-05c6-4954-811c-d75149b16d2b", "mp_id": "mp-1358572", "action_prompt": "Insert a Ar atom in the line between atoms at indices 25 and 18, and the inserted atom must be 1.85 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr12O24\n_chemical_formula_sum \"Cr12 O24\"\n_cell_length_a 5.9435968\n_cell_length_b 5.94991424\n_cell_length_c 17.67472717\n_cell_angle_alpha 59.62416718\n_cell_angle_beta 59.74294971\n_cell_angle_gamma 59.995245370000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.49247299999999994 0.492343 0.165601 1.0000\n Cr Cr2 1.0 0.0021490000000001013 0.5014640000000002 0.49835699999999983 1.0000\n Cr Cr3 1.0 0.503974 0.501183 0.330746 1.0000\n Cr Cr4 1.0 0.49223200000000006 0.017446000000000014 0.165876 1.0000\n Cr Cr5 1.0 0.501409 0.5005920000000004 0.49870499999999984 1.0000\n Cr Cr6 1.0 0.017584000000000048 0.492578 0.165686 1.0000\n Cr Cr7 1.0 0.5018740000000002 0.505443 0.663958 1.0000\n Cr Cr8 1.0 0.5010150000000005 0.002286000000000171 0.49842199999999987 1.0000\n Cr Cr9 1.0 0.49681600000000037 0.4963510000000004 0.8325899999999997 1.0000\n Cr Cr10 1.0 0.4979680000000002 0.010927000000000022 0.830956 1.0000\n Cr Cr11 1.0 0.006034000000000175 0.49511600000000006 0.834374 1.0000\n Cr Cr12 1.0 0.8806310000000006 0.8779540000000006 0.9538059999999997 1.0000\n O O1 1.0 0.23555400000000004 0.236265 0.10646 1.0000\n O O2 1.0 0.23602 0.7088209999999999 0.106062 1.0000\n O O3 1.0 0.26177 0.26089500000000004 0.238598 1.0000\n O O4 1.0 0.708337 0.236209 0.106291 1.0000\n O O5 1.0 0.26956600000000025 0.2686490000000002 0.4221139999999998 1.0000\n O O6 1.0 0.3148760000000001 0.728713 0.24209799999999992 1.0000\n O O7 1.0 0.7504060000000001 0.751041 0.0824 1.0000\n O O8 1.0 0.7304550000000002 0.312745 0.242315 1.0000\n O O9 1.0 0.271156 0.6942030000000001 0.421415 1.0000\n O O10 1.0 0.2677729999999999 0.26887900000000003 0.565187 1.0000\n O O11 1.0 0.6959290000000001 0.2676600000000002 0.4225609999999999 1.0000\n O O12 1.0 0.7306700000000003 0.728729 0.242261 1.0000\n O O13 1.0 0.27070900000000025 0.2745090000000001 0.7527569999999998 1.0000\n O O14 1.0 0.3053830000000001 0.735311 0.575165 1.0000\n O O15 1.0 0.7341540000000001 0.7331080000000001 0.43290999999999996 1.0000\n O O16 1.0 0.7330200000000001 0.30640500000000015 0.5761279999999999 1.0000\n O O17 1.0 0.26591799999999977 0.26195000000000007 0.902726 1.0000\n O O18 1.0 0.27023700000000006 0.69796 0.753493 1.0000\n O O19 1.0 0.6982980000000001 0.27326399999999995 0.75261 1.0000\n O O20 1.0 0.734444 0.7348689999999999 0.575377 1.0000\n O O21 1.0 0.24564500000000056 0.7678960000000004 0.9062459999999997 1.0000\n O O22 1.0 0.7690020000000001 0.2464510000000001 0.9050229999999999 1.0000\n O O23 1.0 0.7172860000000001 0.7219719999999998 0.779992 1.0000\n O O24 1.0 0.7676329999999999 0.768217 0.905636 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr12O24Ar\n_chemical_formula_sum \"Cr12 O24 Ar1\"\n_cell_length_a 5.9435968\n_cell_length_b 5.94991424\n_cell_length_c 17.67472717\n_cell_angle_alpha 59.62416718\n_cell_angle_beta 59.74294971\n_cell_angle_gamma 59.995245370000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.49247299999999994 0.492343 0.165601 1.0000\n Cr Cr2 1.0 0.0021490000000001013 0.5014640000000002 0.49835699999999983 1.0000\n Cr Cr3 1.0 0.503974 0.501183 0.330746 1.0000\n Cr Cr4 1.0 0.49223200000000006 0.017446000000000014 0.165876 1.0000\n Cr Cr5 1.0 0.501409 0.5005920000000004 0.49870499999999984 1.0000\n Cr Cr6 1.0 0.017584000000000048 0.492578 0.165686 1.0000\n Cr Cr7 1.0 0.5018740000000002 0.505443 0.663958 1.0000\n Cr Cr8 1.0 0.5010150000000005 0.002286000000000171 0.49842199999999987 1.0000\n Cr Cr9 1.0 0.49681600000000037 0.4963510000000004 0.8325899999999997 1.0000\n Cr Cr10 1.0 0.4979680000000002 0.010927000000000022 0.830956 1.0000\n Cr Cr11 1.0 0.006034000000000175 0.49511600000000006 0.834374 1.0000\n Cr Cr12 1.0 0.8806310000000006 0.8779540000000006 0.9538059999999997 1.0000\n O O1 1.0 0.23555400000000004 0.236265 0.10646 1.0000\n O O2 1.0 0.23602 0.7088209999999999 0.106062 1.0000\n O O3 1.0 0.26177 0.26089500000000004 0.238598 1.0000\n O O4 1.0 0.708337 0.236209 0.106291 1.0000\n O O5 1.0 0.26956600000000025 0.2686490000000002 0.4221139999999998 1.0000\n O O6 1.0 0.3148760000000001 0.728713 0.24209799999999992 1.0000\n O O7 1.0 0.7504060000000001 0.751041 0.0824 1.0000\n O O8 1.0 0.7304550000000002 0.312745 0.242315 1.0000\n O O9 1.0 0.271156 0.6942030000000001 0.421415 1.0000\n O O10 1.0 0.2677729999999999 0.26887900000000003 0.565187 1.0000\n O O11 1.0 0.6959290000000001 0.2676600000000002 0.4225609999999999 1.0000\n O O12 1.0 0.7306700000000003 0.728729 0.242261 1.0000\n O O13 1.0 0.27070900000000025 0.2745090000000001 0.7527569999999998 1.0000\n O O14 1.0 0.3053830000000001 0.735311 0.575165 1.0000\n O O15 1.0 0.7341540000000001 0.7331080000000001 0.43290999999999996 1.0000\n O O16 1.0 0.7330200000000001 0.30640500000000015 0.5761279999999999 1.0000\n O O17 1.0 0.26591799999999977 0.26195000000000007 0.902726 1.0000\n O O18 1.0 0.27023700000000006 0.69796 0.753493 1.0000\n O O19 1.0 0.6982980000000001 0.27326399999999995 0.75261 1.0000\n O O20 1.0 0.734444 0.7348689999999999 0.575377 1.0000\n O O21 1.0 0.24564500000000056 0.7678960000000004 0.9062459999999997 1.0000\n O O22 1.0 0.7690020000000001 0.2464510000000001 0.9050229999999999 1.0000\n O O23 1.0 0.7172860000000001 0.7219719999999998 0.779992 1.0000\n O O24 1.0 0.7676329999999999 0.768217 0.905636 1.0000\n Ar Ar1 1.0 0.41263354300000016 0.7391019300000002 0.456408635 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c757f3bf-d015-48d9-adbc-3e394090ea0e", "mp_id": "mp-9563", "action_prompt": "Insert a Xe atom in the line between atoms at indices 5 and 7, and the inserted atom must be 2.17 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Sb6\n_chemical_formula_sum \"Li12 Sb6\"\n_cell_length_a 7.95140499\n_cell_length_b 7.9514049899999995\n_cell_length_c 6.568351\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000822000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.291006 0.0 0.0 1.0000\n Li Li2 1.0 0.7089939999999997 0.708994 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.291006 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.291006 0.0 1.0000\n Li Li5 1.0 0.7089939999999997 0.708994 0.0 1.0000\n Li Li6 1.0 0.291006 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.6373209999999997 0.009891000000000004 0.25 1.0000\n Li Li8 1.0 0.37257 0.362679 0.25 1.0000\n Li Li9 1.0 0.9901089999999998 0.6274300000000002 0.25 1.0000\n Li Li10 1.0 0.6274299999999997 0.9901090000000003 0.75 1.0000\n Li Li11 1.0 0.3626789999999999 0.3725700000000001 0.75 1.0000\n Li Li12 1.0 0.009890999999999968 0.637321 0.75 1.0000\n Sb Sb1 1.0 0.0 0.0 0.25 1.0000\n Sb Sb2 1.0 0.0 0.0 0.75 1.0000\n Sb Sb3 1.0 0.3333330000000001 0.6666670000000002 0.02377200000000001 1.0000\n Sb Sb4 1.0 0.3333330000000001 0.6666670000000002 0.4762280000000001 1.0000\n Sb Sb5 1.0 0.666667 0.33333300000000005 0.976228 1.0000\n Sb Sb6 1.0 0.666667 0.33333300000000005 0.523772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Sb6Xe\n_chemical_formula_sum \"Li12 Sb6 Xe1\"\n_cell_length_a 7.95140499\n_cell_length_b 7.9514049899999995\n_cell_length_c 6.568351\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000822000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.291006 0.0 0.0 1.0000\n Li Li2 1.0 0.7089939999999997 0.708994 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.291006 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.291006 0.0 1.0000\n Li Li5 1.0 0.7089939999999997 0.708994 0.0 1.0000\n Li Li6 1.0 0.291006 0.0 0.49999999999999994 1.0000\n Li Li7 1.0 0.6373209999999997 0.009891000000000004 0.25 1.0000\n Li Li8 1.0 0.37257 0.362679 0.25 1.0000\n Li Li9 1.0 0.9901089999999998 0.6274300000000002 0.25 1.0000\n Li Li10 1.0 0.6274299999999997 0.9901090000000003 0.75 1.0000\n Li Li11 1.0 0.3626789999999999 0.3725700000000001 0.75 1.0000\n Li Li12 1.0 0.009890999999999968 0.637321 0.75 1.0000\n Sb Sb1 1.0 0.0 0.0 0.25 1.0000\n Sb Sb2 1.0 0.0 0.0 0.75 1.0000\n Sb Sb3 1.0 0.3333330000000001 0.6666670000000002 0.02377200000000001 1.0000\n Sb Sb4 1.0 0.3333330000000001 0.6666670000000002 0.4762280000000001 1.0000\n Sb Sb5 1.0 0.666667 0.33333300000000005 0.976228 1.0000\n Sb Sb6 1.0 0.666667 0.33333300000000005 0.523772 1.0000\n Xe Xe1 1.0 0.3481823639999999 0.25423797899999995 0.32475000000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "102d58f0-eec6-4cc6-b031-6056bfa97a45", "mp_id": "mp-1201107", "action_prompt": "Insert a Gd atom in the line between atoms at indices 18 and 78, and the inserted atom must be 1.26 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2B20H52O16\n_chemical_formula_sum \"Zn2 B20 H52 O16\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2B20H52O16Gd\n_chemical_formula_sum \"Zn2 B20 H52 O16 Gd1\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n Gd Gd1 1.0 0.42738039999999966 0.6645486920000002 0.23678126000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1c830dc-a775-46b2-8121-5d46caaae58e", "mp_id": "mp-758878", "action_prompt": "Insert a Sb atom in the line between atoms at indices 26 and 1, and the inserted atom must be 1.54 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe8O3F13\n_chemical_formula_sum \"Li3 Fe8 O3 F13\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe8O3F13Sb\n_chemical_formula_sum \"Li3 Fe8 O3 F13 Sb1\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n Sb Sb1 1.0 0.7738374509999998 0.31493932199999997 0.785491745 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc9353e3-d8e1-4489-95e2-c9b557821867", "mp_id": "mp-767746", "action_prompt": "Insert a Lr atom in the line between atoms at indices 13 and 22, and the inserted atom must be 5.64 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16\n_chemical_formula_sum \"Li12 Mn2 Fe3 O16\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16Lr\n_chemical_formula_sum \"Li12 Mn2 Fe3 O16 Lr1\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n Lr Lr1 1.0 0.5394498520000002 0.7697733880000001 0.58880942 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30b07963-abc1-48cc-80a2-7ebcb3935961", "mp_id": "mp-1200969", "action_prompt": "Insert a Tb atom in the line between atoms at indices 67 and 42, and the inserted atom must be 2.76 angstrom from atom at 67 in the cif file.", "input": "data_image0\n_chemical_formula_structural B12Pb12N4O40\n_chemical_formula_sum \"B12 Pb12 N4 O40\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n", "output": "data_image0\n_chemical_formula_structural B12Pb12N4O40Tb\n_chemical_formula_sum \"B12 Pb12 N4 O40 Tb1\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n Tb Tb1 1.0 0.6290530413599998 0.7768938074599999 0.16812457702999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4863db91-74b5-477c-b4eb-a0388c9a2c7f", "mp_id": "mp-1197716", "action_prompt": "Insert a Ds atom in the line between atoms at indices 26 and 63, and the inserted atom must be 6.96 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu8Si16O48\n_chemical_formula_sum \"Ba8 Cu8 Si16 O48\"\n_cell_length_a 13.44587733\n_cell_length_b 13.44587733\n_cell_length_c 13.445877329999998\n_cell_angle_alpha 135.94699827000002\n_cell_angle_beta 135.94699827000002\n_cell_angle_gamma 64.06228736\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.998978 0.011582000000000063 0.5103210000000001 1.0000\n Ba Ba2 1.0 0.0012609999999999772 0.511582 0.012604000000000004 1.0000\n Ba Ba3 1.0 0.7615819999999999 0.7512610000000002 0.5126040000000001 1.0000\n Ba Ba4 1.0 0.26158200000000026 0.7489779999999998 0.010321 1.0000\n Ba Ba5 1.0 0.5012610000000001 0.488657 0.489679 1.0000\n Ba Ba6 1.0 0.4989780000000003 0.988657 0.9873960000000003 1.0000\n Ba Ba7 1.0 0.238657 0.248978 0.487396 1.0000\n Ba Ba8 1.0 0.7386570000000002 0.2512610000000002 0.9896790000000003 1.0000\n Cu Cu1 1.0 0.31805300000000003 0.8180529999999999 0.5 1.0000\n Cu Cu2 1.0 0.8180530000000003 0.3180529999999999 0.5 1.0000\n Cu Cu3 1.0 0.568053 0.5680529999999999 0.0 1.0000\n Cu Cu4 1.0 0.068053 0.068053 0.0 1.0000\n Cu Cu5 1.0 0.4349890000000002 0.934989 0.5 1.0000\n Cu Cu6 1.0 0.934989 0.43498900000000007 0.5 1.0000\n Cu Cu7 1.0 0.6849890000000001 0.684989 0.0 1.0000\n Cu Cu8 1.0 0.184989 0.184989 0.0 1.0000\n Si Si1 1.0 0.6518480000000005 0.875906 0.7754310000000003 1.0000\n Si Si2 1.0 0.600476 0.3759059999999999 0.224058 1.0000\n Si Si3 1.0 0.6259060000000003 0.35047599999999995 0.724058 1.0000\n Si Si4 1.0 0.125906 0.4018479999999999 0.275431 1.0000\n Si Si5 1.0 0.10047600000000008 0.8764179999999998 0.22456900000000007 1.0000\n Si Si6 1.0 0.15184800000000004 0.376418 0.775942 1.0000\n Si Si7 1.0 0.626418 0.9018479999999998 0.275942 1.0000\n Si Si8 1.0 0.12641799999999997 0.850476 0.724569 1.0000\n Si Si9 1.0 0.35137100000000016 0.6255239999999999 0.722868 1.0000\n Si Si10 1.0 0.402656 0.125524 0.274153 1.0000\n Si Si11 1.0 0.3755240000000003 0.15265599999999993 0.7741530000000001 1.0000\n Si Si12 1.0 0.875524 0.101371 0.2228680000000001 1.0000\n Si Si13 1.0 0.9026560000000002 0.628503 0.277132 1.0000\n Si Si14 1.0 0.8513710000000004 0.1285030000000002 0.7258470000000004 1.0000\n Si Si15 1.0 0.3785030000000002 0.601371 0.22584700000000008 1.0000\n Si Si16 1.0 0.878503 0.652656 0.777132 1.0000\n O O1 1.0 0.7687800000000001 0.768161 0.7518330000000001 1.0000\n O O2 1.0 0.5163290000000004 0.26816100000000015 0.9993810000000002 1.0000\n O O3 1.0 0.5181610000000002 0.266329 0.4993810000000002 1.0000\n O O4 1.0 0.01816100000000001 0.51878 0.251833 1.0000\n O O5 1.0 0.01632900000000004 0.016948000000000043 0.24816700000000008 1.0000\n O O6 1.0 0.26878 0.516948 0.000619 1.0000\n O O7 1.0 0.7669480000000004 0.018780000000000113 0.5006190000000003 1.0000\n O O8 1.0 0.2669480000000002 0.766329 0.7481670000000004 1.0000\n O O9 1.0 0.37667000000000045 0.600445 0.8408690000000003 1.0000\n O O10 1.0 0.259577 0.10044500000000005 0.22377600000000009 1.0000\n O O11 1.0 0.3504450000000003 0.009577000000000137 0.7237760000000003 1.0000\n O O12 1.0 0.8504450000000005 0.12667000000000003 0.34086900000000014 1.0000\n O O13 1.0 0.7595770000000001 0.535801 0.15913100000000005 1.0000\n O O14 1.0 0.87667 0.03580100000000013 0.7762240000000004 1.0000\n O O15 1.0 0.285801 0.62667 0.276224 1.0000\n O O16 1.0 0.7858010000000001 0.5095769999999998 0.6591310000000002 1.0000\n O O17 1.0 0.49416400000000027 0.659277 0.7790670000000003 1.0000\n O O18 1.0 0.38021 0.15927699999999997 0.16511300000000004 1.0000\n O O19 1.0 0.40927700000000006 0.13021000000000008 0.6651130000000002 1.0000\n O O20 1.0 0.909277 0.24416400000000005 0.2790670000000001 1.0000\n O O21 1.0 0.8802099999999999 0.715097 0.220933 1.0000\n O O22 1.0 0.9941640000000006 0.21509700000000015 0.8348870000000004 1.0000\n O O23 1.0 0.46509700000000026 0.7441639999999998 0.33488700000000016 1.0000\n O O24 1.0 0.9650970000000001 0.6302100000000002 0.7209330000000002 1.0000\n O O25 1.0 0.6279660000000001 0.962689 0.718679 1.0000\n O O26 1.0 0.744009 0.462689 0.334723 1.0000\n O O27 1.0 0.7126890000000006 0.494009 0.8347230000000003 1.0000\n O O28 1.0 0.2126890000000002 0.3779659999999999 0.2186790000000001 1.0000\n O O29 1.0 0.2440090000000001 0.909287 0.28132100000000004 1.0000\n O O30 1.0 0.1279660000000002 0.409287 0.6652770000000003 1.0000\n O O31 1.0 0.659287 0.8779659999999998 0.165277 1.0000\n O O32 1.0 0.15928699999999998 0.994009 0.781321 1.0000\n O O33 1.0 0.510083 0.782812 0.659519 1.0000\n O O34 1.0 0.6232930000000001 0.28281199999999995 0.27273000000000003 1.0000\n O O35 1.0 0.5328120000000001 0.37329300000000004 0.7727300000000003 1.0000\n O O36 1.0 0.032811999999999994 0.260083 0.159519 1.0000\n O O37 1.0 0.1232930000000003 0.8505639999999998 0.34048100000000014 1.0000\n O O38 1.0 0.010083000000000104 0.35056400000000015 0.7272700000000003 1.0000\n O O39 1.0 0.600564 0.760083 0.22727 1.0000\n O O40 1.0 0.10056400000000026 0.8732929999999998 0.840481 1.0000\n O O41 1.0 0.24363000000000015 0.478165 0.49940700000000016 1.0000\n O O42 1.0 0.4787580000000003 0.9781649999999996 0.23453600000000008 1.0000\n O O43 1.0 0.2281650000000001 0.2287580000000001 0.7345360000000001 1.0000\n O O44 1.0 0.7281650000000001 0.99363 0.9994070000000004 1.0000\n O O45 1.0 0.9787580000000001 0.7442229999999999 0.500593 1.0000\n O O46 1.0 0.74363 0.24422300000000013 0.7654640000000004 1.0000\n O O47 1.0 0.49422299999999997 0.49363 0.265464 1.0000\n O O48 1.0 0.994223 0.728758 0.0005930000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu8Si16O48Ds\n_chemical_formula_sum \"Ba8 Cu8 Si16 O48 Ds1\"\n_cell_length_a 13.44587733\n_cell_length_b 13.44587733\n_cell_length_c 13.445877329999998\n_cell_angle_alpha 135.94699827000002\n_cell_angle_beta 135.94699827000002\n_cell_angle_gamma 64.06228736\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.998978 0.011582000000000063 0.5103210000000001 1.0000\n Ba Ba2 1.0 0.0012609999999999772 0.511582 0.012604000000000004 1.0000\n Ba Ba3 1.0 0.7615819999999999 0.7512610000000002 0.5126040000000001 1.0000\n Ba Ba4 1.0 0.26158200000000026 0.7489779999999998 0.010321 1.0000\n Ba Ba5 1.0 0.5012610000000001 0.488657 0.489679 1.0000\n Ba Ba6 1.0 0.4989780000000003 0.988657 0.9873960000000003 1.0000\n Ba Ba7 1.0 0.238657 0.248978 0.487396 1.0000\n Ba Ba8 1.0 0.7386570000000002 0.2512610000000002 0.9896790000000003 1.0000\n Cu Cu1 1.0 0.31805300000000003 0.8180529999999999 0.5 1.0000\n Cu Cu2 1.0 0.8180530000000003 0.3180529999999999 0.5 1.0000\n Cu Cu3 1.0 0.568053 0.5680529999999999 0.0 1.0000\n Cu Cu4 1.0 0.068053 0.068053 0.0 1.0000\n Cu Cu5 1.0 0.4349890000000002 0.934989 0.5 1.0000\n Cu Cu6 1.0 0.934989 0.43498900000000007 0.5 1.0000\n Cu Cu7 1.0 0.6849890000000001 0.684989 0.0 1.0000\n Cu Cu8 1.0 0.184989 0.184989 0.0 1.0000\n Si Si1 1.0 0.6518480000000005 0.875906 0.7754310000000003 1.0000\n Si Si2 1.0 0.600476 0.3759059999999999 0.224058 1.0000\n Si Si3 1.0 0.6259060000000003 0.35047599999999995 0.724058 1.0000\n Si Si4 1.0 0.125906 0.4018479999999999 0.275431 1.0000\n Si Si5 1.0 0.10047600000000008 0.8764179999999998 0.22456900000000007 1.0000\n Si Si6 1.0 0.15184800000000004 0.376418 0.775942 1.0000\n Si Si7 1.0 0.626418 0.9018479999999998 0.275942 1.0000\n Si Si8 1.0 0.12641799999999997 0.850476 0.724569 1.0000\n Si Si9 1.0 0.35137100000000016 0.6255239999999999 0.722868 1.0000\n Si Si10 1.0 0.402656 0.125524 0.274153 1.0000\n Si Si11 1.0 0.3755240000000003 0.15265599999999993 0.7741530000000001 1.0000\n Si Si12 1.0 0.875524 0.101371 0.2228680000000001 1.0000\n Si Si13 1.0 0.9026560000000002 0.628503 0.277132 1.0000\n Si Si14 1.0 0.8513710000000004 0.1285030000000002 0.7258470000000004 1.0000\n Si Si15 1.0 0.3785030000000002 0.601371 0.22584700000000008 1.0000\n Si Si16 1.0 0.878503 0.652656 0.777132 1.0000\n O O1 1.0 0.7687800000000001 0.768161 0.7518330000000001 1.0000\n O O2 1.0 0.5163290000000004 0.26816100000000015 0.9993810000000002 1.0000\n O O3 1.0 0.5181610000000002 0.266329 0.4993810000000002 1.0000\n O O4 1.0 0.01816100000000001 0.51878 0.251833 1.0000\n O O5 1.0 0.01632900000000004 0.016948000000000043 0.24816700000000008 1.0000\n O O6 1.0 0.26878 0.516948 0.000619 1.0000\n O O7 1.0 0.7669480000000004 0.018780000000000113 0.5006190000000003 1.0000\n O O8 1.0 0.2669480000000002 0.766329 0.7481670000000004 1.0000\n O O9 1.0 0.37667000000000045 0.600445 0.8408690000000003 1.0000\n O O10 1.0 0.259577 0.10044500000000005 0.22377600000000009 1.0000\n O O11 1.0 0.3504450000000003 0.009577000000000137 0.7237760000000003 1.0000\n O O12 1.0 0.8504450000000005 0.12667000000000003 0.34086900000000014 1.0000\n O O13 1.0 0.7595770000000001 0.535801 0.15913100000000005 1.0000\n O O14 1.0 0.87667 0.03580100000000013 0.7762240000000004 1.0000\n O O15 1.0 0.285801 0.62667 0.276224 1.0000\n O O16 1.0 0.7858010000000001 0.5095769999999998 0.6591310000000002 1.0000\n O O17 1.0 0.49416400000000027 0.659277 0.7790670000000003 1.0000\n O O18 1.0 0.38021 0.15927699999999997 0.16511300000000004 1.0000\n O O19 1.0 0.40927700000000006 0.13021000000000008 0.6651130000000002 1.0000\n O O20 1.0 0.909277 0.24416400000000005 0.2790670000000001 1.0000\n O O21 1.0 0.8802099999999999 0.715097 0.220933 1.0000\n O O22 1.0 0.9941640000000006 0.21509700000000015 0.8348870000000004 1.0000\n O O23 1.0 0.46509700000000026 0.7441639999999998 0.33488700000000016 1.0000\n O O24 1.0 0.9650970000000001 0.6302100000000002 0.7209330000000002 1.0000\n O O25 1.0 0.6279660000000001 0.962689 0.718679 1.0000\n O O26 1.0 0.744009 0.462689 0.334723 1.0000\n O O27 1.0 0.7126890000000006 0.494009 0.8347230000000003 1.0000\n O O28 1.0 0.2126890000000002 0.3779659999999999 0.2186790000000001 1.0000\n O O29 1.0 0.2440090000000001 0.909287 0.28132100000000004 1.0000\n O O30 1.0 0.1279660000000002 0.409287 0.6652770000000003 1.0000\n O O31 1.0 0.659287 0.8779659999999998 0.165277 1.0000\n O O32 1.0 0.15928699999999998 0.994009 0.781321 1.0000\n O O33 1.0 0.510083 0.782812 0.659519 1.0000\n O O34 1.0 0.6232930000000001 0.28281199999999995 0.27273000000000003 1.0000\n O O35 1.0 0.5328120000000001 0.37329300000000004 0.7727300000000003 1.0000\n O O36 1.0 0.032811999999999994 0.260083 0.159519 1.0000\n O O37 1.0 0.1232930000000003 0.8505639999999998 0.34048100000000014 1.0000\n O O38 1.0 0.010083000000000104 0.35056400000000015 0.7272700000000003 1.0000\n O O39 1.0 0.600564 0.760083 0.22727 1.0000\n O O40 1.0 0.10056400000000026 0.8732929999999998 0.840481 1.0000\n O O41 1.0 0.24363000000000015 0.478165 0.49940700000000016 1.0000\n O O42 1.0 0.4787580000000003 0.9781649999999996 0.23453600000000008 1.0000\n O O43 1.0 0.2281650000000001 0.2287580000000001 0.7345360000000001 1.0000\n O O44 1.0 0.7281650000000001 0.99363 0.9994070000000004 1.0000\n O O45 1.0 0.9787580000000001 0.7442229999999999 0.500593 1.0000\n O O46 1.0 0.74363 0.24422300000000013 0.7654640000000004 1.0000\n O O47 1.0 0.49422299999999997 0.49363 0.265464 1.0000\n O O48 1.0 0.994223 0.728758 0.0005930000000000002 1.0000\n Ds Ds1 1.0 0.229780262 0.7197279220000001 0.7789842320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11e1e9d9-0acb-4138-8411-fc487ef4ab57", "mp_id": "mp-753628", "action_prompt": "Insert a Po atom in the line between atoms at indices 13 and 3, and the inserted atom must be 3.48 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2F12\n_chemical_formula_sum \"Li2 V2 F12\"\n_cell_length_a 5.44742697\n_cell_length_b 5.44742697\n_cell_length_c 8.669945\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.90096331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442023 0.557977 0.025009999999999994 1.0000\n Li Li2 1.0 0.5579769999999998 0.44202299999999994 0.52501 1.0000\n V V1 1.0 0.88299 0.11701 0.742648 1.0000\n V V2 1.0 0.11701000000000006 0.88299 0.242648 1.0000\n F F1 1.0 0.153476 0.330251 0.598233 1.0000\n F F2 1.0 0.9337509999999999 0.066249 0.284655 1.0000\n F F3 1.0 0.092228 0.386432 0.888261 1.0000\n F F4 1.0 0.669749 0.846524 0.598233 1.0000\n F F5 1.0 0.613568 0.907772 0.888261 1.0000\n F F6 1.0 0.69424 0.30576 0.694698 1.0000\n F F7 1.0 0.30576 0.69424 0.194698 1.0000\n F F8 1.0 0.386432 0.092228 0.388261 1.0000\n F F9 1.0 0.330251 0.153476 0.098233 1.0000\n F F10 1.0 0.907772 0.613568 0.388261 1.0000\n F F11 1.0 0.06624899999999999 0.933751 0.7846549999999997 1.0000\n F F12 1.0 0.8465239999999999 0.669749 0.098233 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2F12Po\n_chemical_formula_sum \"Li2 V2 F12 Po1\"\n_cell_length_a 5.44742697\n_cell_length_b 5.44742697\n_cell_length_c 8.669945\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.90096331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442023 0.557977 0.025009999999999994 1.0000\n Li Li2 1.0 0.5579769999999998 0.44202299999999994 0.52501 1.0000\n V V1 1.0 0.88299 0.11701 0.742648 1.0000\n V V2 1.0 0.11701000000000006 0.88299 0.242648 1.0000\n F F1 1.0 0.153476 0.330251 0.598233 1.0000\n F F2 1.0 0.9337509999999999 0.066249 0.284655 1.0000\n F F3 1.0 0.092228 0.386432 0.888261 1.0000\n F F4 1.0 0.669749 0.846524 0.598233 1.0000\n F F5 1.0 0.613568 0.907772 0.888261 1.0000\n F F6 1.0 0.69424 0.30576 0.694698 1.0000\n F F7 1.0 0.30576 0.69424 0.194698 1.0000\n F F8 1.0 0.386432 0.092228 0.388261 1.0000\n F F9 1.0 0.330251 0.153476 0.098233 1.0000\n F F10 1.0 0.907772 0.613568 0.388261 1.0000\n F F11 1.0 0.06624899999999999 0.933751 0.7846549999999997 1.0000\n F F12 1.0 0.8465239999999999 0.669749 0.098233 1.0000\n Po Po1 1.0 0.3945674619999999 0.788422878 0.293758163 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35459e67-0af7-47fd-b714-23ff7cc8b326", "mp_id": "mp-1239137", "action_prompt": "Insert a Al atom in the line between atoms at indices 48 and 32, and the inserted atom must be 2.47 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8Cr8Cu8S32\n_chemical_formula_sum \"Zr8 Cr8 Cu8 S32\"\n_cell_length_a 11.760433\n_cell_length_b 7.059517\n_cell_length_c 12.452601\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.094383 0.905006 0.6844079999999999 1.0000\n Zr Zr2 1.0 0.9056170000000001 0.09499400000000001 0.184408 1.0000\n Zr Zr3 1.0 0.405617 0.905006 0.184408 1.0000\n Zr Zr4 1.0 0.594383 0.09499400000000001 0.6844079999999999 1.0000\n Zr Zr5 1.0 0.113381 0.3905700000000001 0.33702099999999996 1.0000\n Zr Zr6 1.0 0.886619 0.6094300000000002 0.837021 1.0000\n Zr Zr7 1.0 0.386619 0.3905700000000001 0.837021 1.0000\n Zr Zr8 1.0 0.613381 0.6094300000000002 0.33702099999999996 1.0000\n Cr Cr1 1.0 0.161826 0.6300100000000003 0.9505829999999998 1.0000\n Cr Cr2 1.0 0.8381739999999999 0.36999 0.45058299999999996 1.0000\n Cr Cr3 1.0 0.338174 0.6300100000000003 0.45058299999999996 1.0000\n Cr Cr4 1.0 0.661826 0.36999 0.9505829999999998 1.0000\n Cr Cr5 1.0 0.155441 0.130165 0.9609009999999999 1.0000\n Cr Cr6 1.0 0.844559 0.8698350000000002 0.4609019999999999 1.0000\n Cr Cr7 1.0 0.344559 0.130165 0.4609019999999999 1.0000\n Cr Cr8 1.0 0.655441 0.8698350000000002 0.9609009999999999 1.0000\n Cu Cu1 1.0 0.10816900000000002 0.370412 0.684613 1.0000\n Cu Cu2 1.0 0.891831 0.629588 0.184613 1.0000\n Cu Cu3 1.0 0.39183099999999993 0.370412 0.184613 1.0000\n Cu Cu4 1.0 0.608169 0.629588 0.684613 1.0000\n Cu Cu5 1.0 0.127278 0.889609 0.307737 1.0000\n Cu Cu6 1.0 0.8727220000000001 0.110391 0.807737 1.0000\n Cu Cu7 1.0 0.372722 0.889609 0.807737 1.0000\n Cu Cu8 1.0 0.627278 0.110391 0.307737 1.0000\n S S1 1.0 0.03126 0.8761640000000002 0.888694 1.0000\n S S2 1.0 0.96874 0.12383600000000004 0.388694 1.0000\n S S3 1.0 0.46874 0.8761640000000002 0.388694 1.0000\n S S4 1.0 0.53126 0.12383600000000004 0.888694 1.0000\n S S5 1.0 0.027273999999999996 0.369905 0.149165 1.0000\n S S6 1.0 0.972726 0.630095 0.6491649999999998 1.0000\n S S7 1.0 0.47272600000000004 0.369905 0.6491649999999998 1.0000\n S S8 1.0 0.527274 0.630095 0.149165 1.0000\n S S9 1.0 0.035495 0.384526 0.894392 1.0000\n S S10 1.0 0.964505 0.615474 0.394392 1.0000\n S S11 1.0 0.464505 0.384526 0.394392 1.0000\n S S12 1.0 0.535495 0.615474 0.894392 1.0000\n S S13 1.0 0.0373 0.848156 0.143818 1.0000\n S S14 1.0 0.9627 0.15184400000000003 0.643818 1.0000\n S S15 1.0 0.4627 0.848156 0.643818 1.0000\n S S16 1.0 0.5373 0.15184400000000003 0.143818 1.0000\n S S17 1.0 0.21492600000000003 0.882681 0.51054 1.0000\n S S18 1.0 0.785074 0.117319 0.010539999999999997 1.0000\n S S19 1.0 0.285074 0.882681 0.010539999999999997 1.0000\n S S20 1.0 0.7149260000000001 0.117319 0.51054 1.0000\n S S21 1.0 0.221615 0.3760800000000002 0.519512 1.0000\n S S22 1.0 0.778385 0.62392 0.019512 1.0000\n S S23 1.0 0.278384 0.3760800000000002 0.019512 1.0000\n S S24 1.0 0.721615 0.62392 0.519512 1.0000\n S S25 1.0 0.237604 0.13111900000000004 0.786606 1.0000\n S S26 1.0 0.762396 0.8688810000000003 0.286606 1.0000\n S S27 1.0 0.262396 0.13111900000000004 0.286606 1.0000\n S S28 1.0 0.737604 0.8688810000000003 0.786606 1.0000\n S S29 1.0 0.241968 0.63267 0.779009 1.0000\n S S30 1.0 0.758032 0.3673300000000001 0.279009 1.0000\n S S31 1.0 0.258032 0.63267 0.279009 1.0000\n S S32 1.0 0.741968 0.3673300000000001 0.779009 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8Cr8Cu8S32Al\n_chemical_formula_sum \"Zr8 Cr8 Cu8 S32 Al1\"\n_cell_length_a 11.760433\n_cell_length_b 7.059517\n_cell_length_c 12.452601\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.094383 0.905006 0.6844079999999999 1.0000\n Zr Zr2 1.0 0.9056170000000001 0.09499400000000001 0.184408 1.0000\n Zr Zr3 1.0 0.405617 0.905006 0.184408 1.0000\n Zr Zr4 1.0 0.594383 0.09499400000000001 0.6844079999999999 1.0000\n Zr Zr5 1.0 0.113381 0.3905700000000001 0.33702099999999996 1.0000\n Zr Zr6 1.0 0.886619 0.6094300000000002 0.837021 1.0000\n Zr Zr7 1.0 0.386619 0.3905700000000001 0.837021 1.0000\n Zr Zr8 1.0 0.613381 0.6094300000000002 0.33702099999999996 1.0000\n Cr Cr1 1.0 0.161826 0.6300100000000003 0.9505829999999998 1.0000\n Cr Cr2 1.0 0.8381739999999999 0.36999 0.45058299999999996 1.0000\n Cr Cr3 1.0 0.338174 0.6300100000000003 0.45058299999999996 1.0000\n Cr Cr4 1.0 0.661826 0.36999 0.9505829999999998 1.0000\n Cr Cr5 1.0 0.155441 0.130165 0.9609009999999999 1.0000\n Cr Cr6 1.0 0.844559 0.8698350000000002 0.4609019999999999 1.0000\n Cr Cr7 1.0 0.344559 0.130165 0.4609019999999999 1.0000\n Cr Cr8 1.0 0.655441 0.8698350000000002 0.9609009999999999 1.0000\n Cu Cu1 1.0 0.10816900000000002 0.370412 0.684613 1.0000\n Cu Cu2 1.0 0.891831 0.629588 0.184613 1.0000\n Cu Cu3 1.0 0.39183099999999993 0.370412 0.184613 1.0000\n Cu Cu4 1.0 0.608169 0.629588 0.684613 1.0000\n Cu Cu5 1.0 0.127278 0.889609 0.307737 1.0000\n Cu Cu6 1.0 0.8727220000000001 0.110391 0.807737 1.0000\n Cu Cu7 1.0 0.372722 0.889609 0.807737 1.0000\n Cu Cu8 1.0 0.627278 0.110391 0.307737 1.0000\n S S1 1.0 0.03126 0.8761640000000002 0.888694 1.0000\n S S2 1.0 0.96874 0.12383600000000004 0.388694 1.0000\n S S3 1.0 0.46874 0.8761640000000002 0.388694 1.0000\n S S4 1.0 0.53126 0.12383600000000004 0.888694 1.0000\n S S5 1.0 0.027273999999999996 0.369905 0.149165 1.0000\n S S6 1.0 0.972726 0.630095 0.6491649999999998 1.0000\n S S7 1.0 0.47272600000000004 0.369905 0.6491649999999998 1.0000\n S S8 1.0 0.527274 0.630095 0.149165 1.0000\n S S9 1.0 0.035495 0.384526 0.894392 1.0000\n S S10 1.0 0.964505 0.615474 0.394392 1.0000\n S S11 1.0 0.464505 0.384526 0.394392 1.0000\n S S12 1.0 0.535495 0.615474 0.894392 1.0000\n S S13 1.0 0.0373 0.848156 0.143818 1.0000\n S S14 1.0 0.9627 0.15184400000000003 0.643818 1.0000\n S S15 1.0 0.4627 0.848156 0.643818 1.0000\n S S16 1.0 0.5373 0.15184400000000003 0.143818 1.0000\n S S17 1.0 0.21492600000000003 0.882681 0.51054 1.0000\n S S18 1.0 0.785074 0.117319 0.010539999999999997 1.0000\n S S19 1.0 0.285074 0.882681 0.010539999999999997 1.0000\n S S20 1.0 0.7149260000000001 0.117319 0.51054 1.0000\n S S21 1.0 0.221615 0.3760800000000002 0.519512 1.0000\n S S22 1.0 0.778385 0.62392 0.019512 1.0000\n S S23 1.0 0.278384 0.3760800000000002 0.019512 1.0000\n S S24 1.0 0.721615 0.62392 0.519512 1.0000\n S S25 1.0 0.237604 0.13111900000000004 0.786606 1.0000\n S S26 1.0 0.762396 0.8688810000000003 0.286606 1.0000\n S S27 1.0 0.262396 0.13111900000000004 0.286606 1.0000\n S S28 1.0 0.737604 0.8688810000000003 0.786606 1.0000\n S S29 1.0 0.241968 0.63267 0.779009 1.0000\n S S30 1.0 0.758032 0.3673300000000001 0.279009 1.0000\n S S31 1.0 0.258032 0.63267 0.279009 1.0000\n S S32 1.0 0.741968 0.3673300000000001 0.779009 1.0000\n Al Al1 1.0 0.084607487 0.32294809900000004 0.8682000019999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1a9e277-a8d5-475a-be1a-45d655849958", "mp_id": "mp-1211877", "action_prompt": "Insert a Ga atom in the line between atoms at indices 21 and 3, and the inserted atom must be 1.57 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4P2H6Se2O16\n_chemical_formula_sum \"K4 P2 H6 Se2 O16\"\n_cell_length_a 7.602825\n_cell_length_b 7.395724\n_cell_length_c 9.70472644\n_cell_angle_alpha 51.12925917\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.944381 0.9991209999999997 0.0011799999999999994 1.0000\n K K2 1.0 0.05561899999999998 0.9991209999999999 0.50118 1.0000\n K K3 1.0 0.4514079999999998 0.7862939999999997 0.91759 1.0000\n K K4 1.0 0.548592 0.7862939999999998 0.41758999999999985 1.0000\n P P1 1.0 0.461615 0.2342600000000002 0.9593409999999997 1.0000\n P P2 1.0 0.538385 0.23425999999999994 0.459341 1.0000\n H H1 1.0 0.7365229999999997 0.353915 0.24511399999999992 1.0000\n H H2 1.0 0.263477 0.35391500000000026 0.7451139999999997 1.0000\n H H3 1.0 0.750142 0.26759700000000014 0.6042669999999998 1.0000\n H H4 1.0 0.2498579999999999 0.2675969999999998 0.10426699999999998 1.0000\n H H5 1.0 0.6769969999999996 0.5025220000000001 0.816294 1.0000\n H H6 1.0 0.323003 0.502522 0.31629399999999985 1.0000\n Se Se1 1.0 0.9524129999999996 0.5366010000000002 0.9671529999999997 1.0000\n Se Se2 1.0 0.04758699999999998 0.536601 0.467153 1.0000\n O O1 1.0 0.538657 0.48427000000000003 0.811431 1.0000\n O O2 1.0 0.46134299999999984 0.48427000000000014 0.31143099999999985 1.0000\n O O3 1.0 0.862717 0.5412559999999998 0.805555 1.0000\n O O4 1.0 0.137283 0.541256 0.30555499999999985 1.0000\n O O5 1.0 0.9498979999999997 0.2778360000000001 0.614845 1.0000\n O O6 1.0 0.05010199999999999 0.2778360000000001 0.11484499999999999 1.0000\n O O7 1.0 0.6172149999999996 0.23476299999999997 0.610765 1.0000\n O O8 1.0 0.3827849999999998 0.23476300000000003 0.11076499999999996 1.0000\n O O9 1.0 0.6996869999999996 0.2061620000000001 0.37118199999999985 1.0000\n O O10 1.0 0.30031299999999994 0.20616199999999998 0.871182 1.0000\n O O11 1.0 0.2123569999999999 0.5702049999999996 0.565778 1.0000\n O O12 1.0 0.7876429999999996 0.5702049999999996 0.06577799999999998 1.0000\n O O13 1.0 0.904906 0.752868 0.377074 1.0000\n O O14 1.0 0.09509399999999997 0.7528680000000002 0.8770739999999997 1.0000\n O O15 1.0 0.4083919999999998 0.03969000000000031 0.5404119999999997 1.0000\n O O16 1.0 0.5916079999999998 0.03969000000000001 0.04041199999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4P2H6Se2O16Ga\n_chemical_formula_sum \"K4 P2 H6 Se2 O16 Ga1\"\n_cell_length_a 7.602825\n_cell_length_b 7.395724\n_cell_length_c 9.70472644\n_cell_angle_alpha 51.12925917\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.944381 0.9991209999999997 0.0011799999999999994 1.0000\n K K2 1.0 0.05561899999999998 0.9991209999999999 0.50118 1.0000\n K K3 1.0 0.4514079999999998 0.7862939999999997 0.91759 1.0000\n K K4 1.0 0.548592 0.7862939999999998 0.41758999999999985 1.0000\n P P1 1.0 0.461615 0.2342600000000002 0.9593409999999997 1.0000\n P P2 1.0 0.538385 0.23425999999999994 0.459341 1.0000\n H H1 1.0 0.7365229999999997 0.353915 0.24511399999999992 1.0000\n H H2 1.0 0.263477 0.35391500000000026 0.7451139999999997 1.0000\n H H3 1.0 0.750142 0.26759700000000014 0.6042669999999998 1.0000\n H H4 1.0 0.2498579999999999 0.2675969999999998 0.10426699999999998 1.0000\n H H5 1.0 0.6769969999999996 0.5025220000000001 0.816294 1.0000\n H H6 1.0 0.323003 0.502522 0.31629399999999985 1.0000\n Se Se1 1.0 0.9524129999999996 0.5366010000000002 0.9671529999999997 1.0000\n Se Se2 1.0 0.04758699999999998 0.536601 0.467153 1.0000\n O O1 1.0 0.538657 0.48427000000000003 0.811431 1.0000\n O O2 1.0 0.46134299999999984 0.48427000000000014 0.31143099999999985 1.0000\n O O3 1.0 0.862717 0.5412559999999998 0.805555 1.0000\n O O4 1.0 0.137283 0.541256 0.30555499999999985 1.0000\n O O5 1.0 0.9498979999999997 0.2778360000000001 0.614845 1.0000\n O O6 1.0 0.05010199999999999 0.2778360000000001 0.11484499999999999 1.0000\n O O7 1.0 0.6172149999999996 0.23476299999999997 0.610765 1.0000\n O O8 1.0 0.3827849999999998 0.23476300000000003 0.11076499999999996 1.0000\n O O9 1.0 0.6996869999999996 0.2061620000000001 0.37118199999999985 1.0000\n O O10 1.0 0.30031299999999994 0.20616199999999998 0.871182 1.0000\n O O11 1.0 0.2123569999999999 0.5702049999999996 0.565778 1.0000\n O O12 1.0 0.7876429999999996 0.5702049999999996 0.06577799999999998 1.0000\n O O13 1.0 0.904906 0.752868 0.377074 1.0000\n O O14 1.0 0.09509399999999997 0.7528680000000002 0.8770739999999997 1.0000\n O O15 1.0 0.4083919999999998 0.03969000000000031 0.5404119999999997 1.0000\n O O16 1.0 0.5916079999999998 0.03969000000000001 0.04041199999999999 1.0000\n Ga Ga1 1.0 0.42274448699999984 0.36768197099999994 0.18470982499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b10bcf78-a513-49c6-abd4-224ea6386bdf", "mp_id": "mp-555576", "action_prompt": "Insert a Db atom in the line between atoms at indices 10 and 3, and the inserted atom must be 1.01 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Na2S4O14\n_chemical_formula_sum \"K2 Na2 S4 O14\"\n_cell_length_a 5.85706293\n_cell_length_b 7.10730219\n_cell_length_c 7.37603274\n_cell_angle_alpha 100.9043664\n_cell_angle_beta 90.40115408\n_cell_angle_gamma 95.20157045\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.22182241000000005 0.7757765000000002 0.43378668 1.0000\n K K2 1.0 0.77817759 0.2242235 0.56621332 1.0000\n Na Na1 1.0 0.19901137 0.64861454 0.90086692 1.0000\n Na Na2 1.0 0.8009886300000001 0.35138546000000004 0.09913308 1.0000\n S S1 1.0 0.7063904700000001 0.72149438 0.69292979 1.0000\n S S2 1.0 0.72114134 0.83126149 0.09673866 1.0000\n S S3 1.0 0.27885866 0.16873851000000006 0.9032613399999998 1.0000\n S S4 1.0 0.29360953 0.27850562 0.30707021 1.0000\n O O1 1.0 0.7336968100000001 0.87970914 0.88687601 1.0000\n O O2 1.0 0.50766483 0.25560358 0.88595035 1.0000\n O O3 1.0 0.89652469 0.70083482 0.10674243 1.0000\n O O4 1.0 0.51369933 0.38622671 0.30395023 1.0000\n O O5 1.0 0.26630319 0.12029086 0.11312398999999998 1.0000\n O O6 1.0 0.49233517000000004 0.7443964200000003 0.11404965 1.0000\n O O7 1.0 0.10347531 0.29916518 0.89325757 1.0000\n O O8 1.0 0.4863006700000001 0.61377329 0.6960497699999998 1.0000\n O O9 1.0 0.10192791000000002 0.39399698000000005 0.30840007 1.0000\n O O10 1.0 0.27794432 0.1544074 0.44059762999999996 1.0000\n O O11 1.0 0.22775691 0.9782411800000002 0.79695842 1.0000\n O O12 1.0 0.7220556800000001 0.8455926000000002 0.55940237 1.0000\n O O13 1.0 0.8980720900000002 0.60600302 0.69159993 1.0000\n O O14 1.0 0.7722430900000001 0.02175881999999999 0.20304158 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Na2S4O14Db\n_chemical_formula_sum \"K2 Na2 S4 O14 Db1\"\n_cell_length_a 5.85706293\n_cell_length_b 7.10730219\n_cell_length_c 7.37603274\n_cell_angle_alpha 100.9043664\n_cell_angle_beta 90.40115408\n_cell_angle_gamma 95.20157045\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.22182241000000005 0.7757765000000002 0.43378668 1.0000\n K K2 1.0 0.77817759 0.2242235 0.56621332 1.0000\n Na Na1 1.0 0.19901137 0.64861454 0.90086692 1.0000\n Na Na2 1.0 0.8009886300000001 0.35138546000000004 0.09913308 1.0000\n S S1 1.0 0.7063904700000001 0.72149438 0.69292979 1.0000\n S S2 1.0 0.72114134 0.83126149 0.09673866 1.0000\n S S3 1.0 0.27885866 0.16873851000000006 0.9032613399999998 1.0000\n S S4 1.0 0.29360953 0.27850562 0.30707021 1.0000\n O O1 1.0 0.7336968100000001 0.87970914 0.88687601 1.0000\n O O2 1.0 0.50766483 0.25560358 0.88595035 1.0000\n O O3 1.0 0.89652469 0.70083482 0.10674243 1.0000\n O O4 1.0 0.51369933 0.38622671 0.30395023 1.0000\n O O5 1.0 0.26630319 0.12029086 0.11312398999999998 1.0000\n O O6 1.0 0.49233517000000004 0.7443964200000003 0.11404965 1.0000\n O O7 1.0 0.10347531 0.29916518 0.89325757 1.0000\n O O8 1.0 0.4863006700000001 0.61377329 0.6960497699999998 1.0000\n O O9 1.0 0.10192791000000002 0.39399698000000005 0.30840007 1.0000\n O O10 1.0 0.27794432 0.1544074 0.44059762999999996 1.0000\n O O11 1.0 0.22775691 0.9782411800000002 0.79695842 1.0000\n O O12 1.0 0.7220556800000001 0.8455926000000002 0.55940237 1.0000\n O O13 1.0 0.8980720900000002 0.60600302 0.69159993 1.0000\n O O14 1.0 0.7722430900000001 0.02175881999999999 0.20304158 1.0000\n Db Db1 1.0 0.85764151358 0.55860893048 0.10364542455 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "379685ef-4b82-4460-86b1-2cad2aae212e", "mp_id": "mp-1113179", "action_prompt": "Insert a Eu atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.57 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2HgBiF6\n_chemical_formula_sum \"Cs2 Hg1 Bi1 F6\"\n_cell_length_a 6.92489611\n_cell_length_b 6.92489611\n_cell_length_c 6.92489611\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000002 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.768559 0.231441 0.231441 1.0000\n F F2 1.0 0.23144100000000006 0.231441 0.7685589999999999 1.0000\n F F3 1.0 0.231441 0.768559 0.7685589999999999 1.0000\n F F4 1.0 0.231441 0.768559 0.231441 1.0000\n F F5 1.0 0.768559 0.231441 0.7685589999999999 1.0000\n F F6 1.0 0.7685589999999999 0.768559 0.231441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2HgBiF6Eu\n_chemical_formula_sum \"Cs2 Hg1 Bi1 F6 Eu1\"\n_cell_length_a 6.92489611\n_cell_length_b 6.92489611\n_cell_length_c 6.92489611\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000002 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.768559 0.231441 0.231441 1.0000\n F F2 1.0 0.23144100000000006 0.231441 0.7685589999999999 1.0000\n F F3 1.0 0.231441 0.768559 0.7685589999999999 1.0000\n F F4 1.0 0.231441 0.768559 0.231441 1.0000\n F F5 1.0 0.768559 0.231441 0.7685589999999999 1.0000\n F F6 1.0 0.7685589999999999 0.768559 0.231441 1.0000\n Eu Eu1 1.0 0.23986678599999992 0.23986678600000003 0.5331332139999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fac32372-f4c2-411f-96c1-210fb5f1d43a", "mp_id": "mp-19140", "action_prompt": "Insert a Sr atom in the line between atoms at indices 18 and 1, and the inserted atom must be 4.98 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Mn4O16\n_chemical_formula_sum \"K12 Mn4 O16\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Mn4O16Sr\n_chemical_formula_sum \"K12 Mn4 O16 Sr1\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n Sr Sr1 1.0 0.5884715167300001 0.51391297465 0.89750529042 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c850832-0260-4507-8c84-bfef467db33c", "mp_id": "mp-9619", "action_prompt": "Insert a Sc atom in the line between atoms at indices 10 and 12, and the inserted atom must be 2.82 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThFe4P12\n_chemical_formula_sum \"Th1 Fe4 P12\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThFe4P12Sc\n_chemical_formula_sum \"Th1 Fe4 P12 Sc1\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n Sc Sc1 1.0 0.3896071630799999 0.18817955213999993 0.7248036350999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "557496f6-5c5a-471c-a37f-b40d725f9e3e", "mp_id": "mp-1099764", "action_prompt": "Insert a Fr atom in the line between atoms at indices 12 and 16, and the inserted atom must be 2.91 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ta4O10\n_chemical_formula_sum \"K4 Ta4 O10\"\n_cell_length_a 9.00318401\n_cell_length_b 9.00318401\n_cell_length_c 9.00318401\n_cell_angle_alpha 142.81336667\n_cell_angle_beta 142.66744489\n_cell_angle_gamma 53.71515557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.3878929999999996 0.8760430000000002 0.5050519999999997 1.0000\n K K2 1.0 0.6290090000000002 0.12395699999999996 0.51185 1.0000\n K K3 1.0 0.8878930000000005 0.382841 0.51185 1.0000\n K K4 1.0 0.12900899999999985 0.617159 0.5050519999999997 1.0000\n Ta Ta1 1.0 0.007750000000000002 0.0 0.00775 1.0000\n Ta Ta2 1.0 0.5077500000000001 0.49999999999999994 0.00775 1.0000\n Ta Ta3 1.0 0.762104 0.7716080000000003 0.033712 1.0000\n Ta Ta4 1.0 0.26210399999999967 0.22839199999999998 0.9904969999999998 1.0000\n O O1 1.0 0.758748 0.752572 0.507794 1.0000\n O O2 1.0 0.7552220000000004 0.2474280000000001 0.0061759999999999975 1.0000\n O O3 1.0 0.2587479999999999 0.750954 0.0061759999999999975 1.0000\n O O4 1.0 0.255222 0.24904600000000005 0.507794 1.0000\n O O5 1.0 0.8811529999999999 0.8630610000000003 0.9992939999999999 1.0000\n O O6 1.0 0.136233 0.136939 0.018092 1.0000\n O O7 1.0 0.38115300000000013 0.3818590000000001 0.018092 1.0000\n O O8 1.0 0.6362329999999999 0.6181410000000003 0.9992939999999999 1.0000\n O O9 1.0 0.01788699999999985 0.9938750000000002 0.511762 1.0000\n O O10 1.0 0.517887 0.006124999999999998 0.024012 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ta4O10Fr\n_chemical_formula_sum \"K4 Ta4 O10 Fr1\"\n_cell_length_a 9.00318401\n_cell_length_b 9.00318401\n_cell_length_c 9.00318401\n_cell_angle_alpha 142.81336667\n_cell_angle_beta 142.66744489\n_cell_angle_gamma 53.71515557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.3878929999999996 0.8760430000000002 0.5050519999999997 1.0000\n K K2 1.0 0.6290090000000002 0.12395699999999996 0.51185 1.0000\n K K3 1.0 0.8878930000000005 0.382841 0.51185 1.0000\n K K4 1.0 0.12900899999999985 0.617159 0.5050519999999997 1.0000\n Ta Ta1 1.0 0.007750000000000002 0.0 0.00775 1.0000\n Ta Ta2 1.0 0.5077500000000001 0.49999999999999994 0.00775 1.0000\n Ta Ta3 1.0 0.762104 0.7716080000000003 0.033712 1.0000\n Ta Ta4 1.0 0.26210399999999967 0.22839199999999998 0.9904969999999998 1.0000\n O O1 1.0 0.758748 0.752572 0.507794 1.0000\n O O2 1.0 0.7552220000000004 0.2474280000000001 0.0061759999999999975 1.0000\n O O3 1.0 0.2587479999999999 0.750954 0.0061759999999999975 1.0000\n O O4 1.0 0.255222 0.24904600000000005 0.507794 1.0000\n O O5 1.0 0.8811529999999999 0.8630610000000003 0.9992939999999999 1.0000\n O O6 1.0 0.136233 0.136939 0.018092 1.0000\n O O7 1.0 0.38115300000000013 0.3818590000000001 0.018092 1.0000\n O O8 1.0 0.6362329999999999 0.6181410000000003 0.9992939999999999 1.0000\n O O9 1.0 0.01788699999999985 0.9938750000000002 0.511762 1.0000\n O O10 1.0 0.517887 0.006124999999999998 0.024012 1.0000\n Fr Fr1 1.0 0.3700995279999998 0.9405028880000004 0.710675056 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c5dda78-51c8-4968-9c24-cce8c0a9a38f", "mp_id": "mp-699431", "action_prompt": "Insert a Mo atom in the line between atoms at indices 28 and 21, and the inserted atom must be 6.47 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H8Se4O16\n_chemical_formula_sum \"Al2 H8 Se4 O16\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H8Se4O16Mo\n_chemical_formula_sum \"Al2 H8 Se4 O16 Mo1\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n Mo Mo1 1.0 0.7938406579999999 0.39992407799999996 0.26845477800000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67e79324-312f-4c1d-b813-7fd5758ccdf0", "mp_id": "mp-1357359", "action_prompt": "Insert a Rh atom in the line between atoms at indices 0 and 22, and the inserted atom must be 4.25 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Sb4As4O20\n_chemical_formula_sum \"Mg4 Sb4 As4 O20\"\n_cell_length_a 7.267013\n_cell_length_b 7.291066\n_cell_length_c 8.831991\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9806519999999996 0.6211189999999996 0.693509 1.0000\n Mg Mg2 1.0 0.519348 0.3788809999999999 0.193509 1.0000\n Mg Mg3 1.0 0.01934799999999999 0.12111899999999998 0.806491 1.0000\n Mg Mg4 1.0 0.48065199999999986 0.8788809999999997 0.306491 1.0000\n Sb Sb1 1.0 0.25111999999999995 0.7291879999999998 0.962065 1.0000\n Sb Sb2 1.0 0.24888 0.270812 0.462065 1.0000\n Sb Sb3 1.0 0.7488799999999998 0.22918799999999998 0.537935 1.0000\n Sb Sb4 1.0 0.75112 0.770812 0.037935 1.0000\n As As1 1.0 0.469335 0.146811 0.8567219999999999 1.0000\n As As2 1.0 0.030664999999999998 0.8531889999999996 0.356722 1.0000\n As As3 1.0 0.5306649999999998 0.646811 0.643278 1.0000\n As As4 1.0 0.9693349999999996 0.353189 0.143278 1.0000\n O O1 1.0 0.44222599999999995 0.945193 0.9650749999999999 1.0000\n O O2 1.0 0.05777399999999999 0.054807 0.465075 1.0000\n O O3 1.0 0.5577739999999997 0.4451929999999999 0.534925 1.0000\n O O4 1.0 0.942226 0.554807 0.034925 1.0000\n O O5 1.0 0.48132 0.324931 0.9781270000000001 1.0000\n O O6 1.0 0.018679999999999992 0.6750689999999999 0.478127 1.0000\n O O7 1.0 0.5186799999999998 0.824931 0.521873 1.0000\n O O8 1.0 0.9813199999999996 0.175069 0.021873 1.0000\n O O9 1.0 0.6762029999999997 0.12115599999999997 0.759728 1.0000\n O O10 1.0 0.823797 0.878844 0.259727 1.0000\n O O11 1.0 0.32379699999999995 0.621156 0.740272 1.0000\n O O12 1.0 0.17620299999999992 0.378844 0.240272 1.0000\n O O13 1.0 0.28748399999999996 0.156266 0.7351029999999998 1.0000\n O O14 1.0 0.21251599999999993 0.843734 0.235103 1.0000\n O O15 1.0 0.7125159999999997 0.6562659999999998 0.764897 1.0000\n O O16 1.0 0.787484 0.343734 0.264897 1.0000\n O O17 1.0 0.05015799999999998 0.841145 0.838914 1.0000\n O O18 1.0 0.449842 0.158855 0.338914 1.0000\n O O19 1.0 0.9498419999999997 0.3411449999999998 0.661086 1.0000\n O O20 1.0 0.5501579999999998 0.658855 0.161086 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Sb4As4O20Rh\n_chemical_formula_sum \"Mg4 Sb4 As4 O20 Rh1\"\n_cell_length_a 7.267013\n_cell_length_b 7.291066\n_cell_length_c 8.831991\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9806519999999996 0.6211189999999996 0.693509 1.0000\n Mg Mg2 1.0 0.519348 0.3788809999999999 0.193509 1.0000\n Mg Mg3 1.0 0.01934799999999999 0.12111899999999998 0.806491 1.0000\n Mg Mg4 1.0 0.48065199999999986 0.8788809999999997 0.306491 1.0000\n Sb Sb1 1.0 0.25111999999999995 0.7291879999999998 0.962065 1.0000\n Sb Sb2 1.0 0.24888 0.270812 0.462065 1.0000\n Sb Sb3 1.0 0.7488799999999998 0.22918799999999998 0.537935 1.0000\n Sb Sb4 1.0 0.75112 0.770812 0.037935 1.0000\n As As1 1.0 0.469335 0.146811 0.8567219999999999 1.0000\n As As2 1.0 0.030664999999999998 0.8531889999999996 0.356722 1.0000\n As As3 1.0 0.5306649999999998 0.646811 0.643278 1.0000\n As As4 1.0 0.9693349999999996 0.353189 0.143278 1.0000\n O O1 1.0 0.44222599999999995 0.945193 0.9650749999999999 1.0000\n O O2 1.0 0.05777399999999999 0.054807 0.465075 1.0000\n O O3 1.0 0.5577739999999997 0.4451929999999999 0.534925 1.0000\n O O4 1.0 0.942226 0.554807 0.034925 1.0000\n O O5 1.0 0.48132 0.324931 0.9781270000000001 1.0000\n O O6 1.0 0.018679999999999992 0.6750689999999999 0.478127 1.0000\n O O7 1.0 0.5186799999999998 0.824931 0.521873 1.0000\n O O8 1.0 0.9813199999999996 0.175069 0.021873 1.0000\n O O9 1.0 0.6762029999999997 0.12115599999999997 0.759728 1.0000\n O O10 1.0 0.823797 0.878844 0.259727 1.0000\n O O11 1.0 0.32379699999999995 0.621156 0.740272 1.0000\n O O12 1.0 0.17620299999999992 0.378844 0.240272 1.0000\n O O13 1.0 0.28748399999999996 0.156266 0.7351029999999998 1.0000\n O O14 1.0 0.21251599999999993 0.843734 0.235103 1.0000\n O O15 1.0 0.7125159999999997 0.6562659999999998 0.764897 1.0000\n O O16 1.0 0.787484 0.343734 0.264897 1.0000\n O O17 1.0 0.05015799999999998 0.841145 0.838914 1.0000\n O O18 1.0 0.449842 0.158855 0.338914 1.0000\n O O19 1.0 0.9498419999999997 0.3411449999999998 0.661086 1.0000\n O O20 1.0 0.5501579999999998 0.658855 0.161086 1.0000\n Rh Rh1 1.0 0.398021615 0.621151819 0.7349877810000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2bc4999-58b8-43a3-9427-2259f7822e9c", "mp_id": "mp-1218770", "action_prompt": "Insert a Tm atom in the line between atoms at indices 8 and 15, and the inserted atom must be 2.50 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2NdSmMn4O12\n_chemical_formula_sum \"Sr2 Nd1 Sm1 Mn4 O12\"\n_cell_length_a 5.51174067\n_cell_length_b 5.511740669999999\n_cell_length_c 7.7975271500000005\n_cell_angle_alpha 89.5560347\n_cell_angle_beta 89.5560347\n_cell_angle_gamma 89.50267605000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.749357 0.7493569999999999 0.999782 1.0000\n Sr Sr2 1.0 0.249735 0.249735 0.49966900000000014 1.0000\n Nd Nd1 1.0 0.7561939999999999 0.756194 0.507152 1.0000\n Sm Sm1 1.0 0.259646 0.259646 0.007807 1.0000\n Mn Mn1 1.0 0.250553 0.7508669999999998 0.75142 1.0000\n Mn Mn2 1.0 0.750553 0.250397 0.249597 1.0000\n Mn Mn3 1.0 0.250397 0.750553 0.249597 1.0000\n Mn Mn4 1.0 0.750867 0.250553 0.75142 1.0000\n O O1 1.0 0.459753 0.039096 0.238234 1.0000\n O O2 1.0 0.96093 0.538775 0.7410270000000003 1.0000\n O O3 1.0 0.27957399999999993 0.696753 0.9996990000000003 1.0000\n O O4 1.0 0.778958 0.20225800000000002 0.49974900000000017 1.0000\n O O5 1.0 0.696753 0.279574 0.9996990000000003 1.0000\n O O6 1.0 0.20225799999999997 0.778958 0.49974900000000017 1.0000\n O O7 1.0 0.538775 0.96093 0.7410270000000003 1.0000\n O O8 1.0 0.039096 0.459753 0.238234 1.0000\n O O9 1.0 0.9713129999999999 0.971313 0.220203 1.0000\n O O10 1.0 0.470916 0.470916 0.721677 1.0000\n O O11 1.0 0.043251 0.043251 0.794172 1.0000\n O O12 1.0 0.541123 0.541123 0.290085 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2NdSmMn4O12Tm\n_chemical_formula_sum \"Sr2 Nd1 Sm1 Mn4 O12 Tm1\"\n_cell_length_a 5.51174067\n_cell_length_b 5.511740669999999\n_cell_length_c 7.7975271500000005\n_cell_angle_alpha 89.5560347\n_cell_angle_beta 89.5560347\n_cell_angle_gamma 89.50267605000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.749357 0.7493569999999999 0.999782 1.0000\n Sr Sr2 1.0 0.249735 0.249735 0.49966900000000014 1.0000\n Nd Nd1 1.0 0.7561939999999999 0.756194 0.507152 1.0000\n Sm Sm1 1.0 0.259646 0.259646 0.007807 1.0000\n Mn Mn1 1.0 0.250553 0.7508669999999998 0.75142 1.0000\n Mn Mn2 1.0 0.750553 0.250397 0.249597 1.0000\n Mn Mn3 1.0 0.250397 0.750553 0.249597 1.0000\n Mn Mn4 1.0 0.750867 0.250553 0.75142 1.0000\n O O1 1.0 0.459753 0.039096 0.238234 1.0000\n O O2 1.0 0.96093 0.538775 0.7410270000000003 1.0000\n O O3 1.0 0.27957399999999993 0.696753 0.9996990000000003 1.0000\n O O4 1.0 0.778958 0.20225800000000002 0.49974900000000017 1.0000\n O O5 1.0 0.696753 0.279574 0.9996990000000003 1.0000\n O O6 1.0 0.20225799999999997 0.778958 0.49974900000000017 1.0000\n O O7 1.0 0.538775 0.96093 0.7410270000000003 1.0000\n O O8 1.0 0.039096 0.459753 0.238234 1.0000\n O O9 1.0 0.9713129999999999 0.971313 0.220203 1.0000\n O O10 1.0 0.470916 0.470916 0.721677 1.0000\n O O11 1.0 0.043251 0.043251 0.794172 1.0000\n O O12 1.0 0.541123 0.541123 0.290085 1.0000\n Tm Tm1 1.0 0.137109081 0.361739919 0.238234 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f7dd634-8388-412b-affc-a4ed12a56d67", "mp_id": "mp-2219204", "action_prompt": "Insert a Rh atom in the line between atoms at indices 0 and 9, and the inserted atom must be 5.27 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb2MgV2O8\n_chemical_formula_sum \"Tb2 Mg1 V2 O8\"\n_cell_length_a 6.1041527\n_cell_length_b 6.1041533900000005\n_cell_length_c 6.24702455\n_cell_angle_alpha 105.99154206\n_cell_angle_beta 105.9915478\n_cell_angle_gamma 115.70602638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.15318499999999996 0.8468149999999999 0.25 1.0000\n Tb Tb2 1.0 0.8721919999999999 0.12780800000000003 0.75 1.0000\n Mg Mg1 1.0 0.8590859999999998 0.14091399999999998 0.25 1.0000\n V V1 1.0 0.3782139999999999 0.6217859999999998 0.75 1.0000\n V V2 1.0 0.5952969999999999 0.4047029999999999 0.25 1.0000\n O O1 1.0 0.8104969999999997 0.764526 0.42884900000000004 1.0000\n O O2 1.0 0.393284 0.806206 0.5671230000000002 1.0000\n O O3 1.0 0.7450519999999998 0.8165159999999998 0.960501 1.0000\n O O4 1.0 0.809899 0.3648759999999999 0.088566 1.0000\n O O5 1.0 0.635124 0.190101 0.411434 1.0000\n O O6 1.0 0.183484 0.254948 0.539499 1.0000\n O O7 1.0 0.19379499999999997 0.606716 0.9328770000000001 1.0000\n O O8 1.0 0.23547399999999996 0.189503 0.07115100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb2MgV2O8Rh\n_chemical_formula_sum \"Tb2 Mg1 V2 O8 Rh1\"\n_cell_length_a 6.1041527\n_cell_length_b 6.1041533900000005\n_cell_length_c 6.24702455\n_cell_angle_alpha 105.99154206\n_cell_angle_beta 105.9915478\n_cell_angle_gamma 115.70602638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.15318499999999996 0.8468149999999999 0.25 1.0000\n Tb Tb2 1.0 0.8721919999999999 0.12780800000000003 0.75 1.0000\n Mg Mg1 1.0 0.8590859999999998 0.14091399999999998 0.25 1.0000\n V V1 1.0 0.3782139999999999 0.6217859999999998 0.75 1.0000\n V V2 1.0 0.5952969999999999 0.4047029999999999 0.25 1.0000\n O O1 1.0 0.8104969999999997 0.764526 0.42884900000000004 1.0000\n O O2 1.0 0.393284 0.806206 0.5671230000000002 1.0000\n O O3 1.0 0.7450519999999998 0.8165159999999998 0.960501 1.0000\n O O4 1.0 0.809899 0.3648759999999999 0.088566 1.0000\n O O5 1.0 0.635124 0.190101 0.411434 1.0000\n O O6 1.0 0.183484 0.254948 0.539499 1.0000\n O O7 1.0 0.19379499999999997 0.606716 0.9328770000000001 1.0000\n O O8 1.0 0.23547399999999996 0.189503 0.07115100000000002 1.0000\n Rh Rh1 1.0 0.5734358079999998 0.2741603919999999 0.39077044800000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "debdcad7-624d-4845-9682-414d3dae40d2", "mp_id": "mp-1201827", "action_prompt": "Insert a F atom in the line between atoms at indices 9 and 19, and the inserted atom must be 3.25 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs13Nb2In6As10\n_chemical_formula_sum \"Cs13 Nb2 In6 As10\"\n_cell_length_a 9.922238\n_cell_length_b 9.97488215\n_cell_length_c 14.2638583\n_cell_angle_alpha 83.22926099\n_cell_angle_beta 80.51304732\n_cell_angle_gamma 64.6167565\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4957380000000001 0.8657309999999998 0.3546409999999999 1.0000\n Cs Cs2 1.0 0.5042620000000001 0.13426900000000005 0.6453589999999998 1.0000\n Cs Cs3 1.0 0.852471 0.583169 0.880178 1.0000\n Cs Cs4 1.0 0.147529 0.416831 0.11982199999999996 1.0000\n Cs Cs5 1.0 0.08928700000000006 0.775554 0.4306759999999999 1.0000\n Cs Cs6 1.0 0.910713 0.224446 0.569324 1.0000\n Cs Cs7 1.0 0.745515 0.6835809999999999 0.5918129999999997 1.0000\n Cs Cs8 1.0 0.25448500000000013 0.316419 0.408187 1.0000\n Cs Cs9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cs Cs10 1.0 0.31225800000000004 0.9268829999999999 0.085074 1.0000\n Cs Cs11 1.0 0.687742 0.073117 0.914926 1.0000\n Cs Cs12 1.0 0.8918870000000001 0.858521 0.171249 1.0000\n Cs Cs13 1.0 0.10811300000000004 0.14147900000000002 0.8287509999999997 1.0000\n Nb Nb1 1.0 0.37741100000000016 0.7404339999999998 0.7747759999999997 1.0000\n Nb Nb2 1.0 0.6225890000000001 0.25956599999999996 0.22522399999999992 1.0000\n In In1 1.0 0.034053000000000014 0.804455 0.706566 1.0000\n In In2 1.0 0.9659470000000001 0.195545 0.293434 1.0000\n In In3 1.0 0.606666 0.445064 0.41013299999999986 1.0000\n In In4 1.0 0.39333399999999996 0.554936 0.589867 1.0000\n In In5 1.0 0.7221839999999999 0.55776 0.17418099999999997 1.0000\n In In6 1.0 0.27781599999999995 0.44223999999999997 0.825819 1.0000\n As As1 1.0 0.442649 0.53561 0.253663 1.0000\n As As2 1.0 0.5573510000000002 0.46439000000000014 0.7463369999999997 1.0000\n As As3 1.0 0.1475380000000001 0.7445159999999998 0.8868569999999997 1.0000\n As As4 1.0 0.852462 0.25548399999999993 0.113143 1.0000\n As As5 1.0 0.710341 0.136867 0.383855 1.0000\n As As6 1.0 0.28965899999999994 0.863133 0.616145 1.0000\n As As7 1.0 0.85929 0.508427 0.348558 1.0000\n As As8 1.0 0.14071000000000003 0.491573 0.651442 1.0000\n As As9 1.0 0.49954600000000005 0.866611 0.840498 1.0000\n As As10 1.0 0.500454 0.133389 0.159502 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs13Nb2In6As10F\n_chemical_formula_sum \"Cs13 Nb2 In6 As10 F1\"\n_cell_length_a 9.922238\n_cell_length_b 9.97488215\n_cell_length_c 14.2638583\n_cell_angle_alpha 83.22926099\n_cell_angle_beta 80.51304732\n_cell_angle_gamma 64.6167565\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4957380000000001 0.8657309999999998 0.3546409999999999 1.0000\n Cs Cs2 1.0 0.5042620000000001 0.13426900000000005 0.6453589999999998 1.0000\n Cs Cs3 1.0 0.852471 0.583169 0.880178 1.0000\n Cs Cs4 1.0 0.147529 0.416831 0.11982199999999996 1.0000\n Cs Cs5 1.0 0.08928700000000006 0.775554 0.4306759999999999 1.0000\n Cs Cs6 1.0 0.910713 0.224446 0.569324 1.0000\n Cs Cs7 1.0 0.745515 0.6835809999999999 0.5918129999999997 1.0000\n Cs Cs8 1.0 0.25448500000000013 0.316419 0.408187 1.0000\n Cs Cs9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cs Cs10 1.0 0.31225800000000004 0.9268829999999999 0.085074 1.0000\n Cs Cs11 1.0 0.687742 0.073117 0.914926 1.0000\n Cs Cs12 1.0 0.8918870000000001 0.858521 0.171249 1.0000\n Cs Cs13 1.0 0.10811300000000004 0.14147900000000002 0.8287509999999997 1.0000\n Nb Nb1 1.0 0.37741100000000016 0.7404339999999998 0.7747759999999997 1.0000\n Nb Nb2 1.0 0.6225890000000001 0.25956599999999996 0.22522399999999992 1.0000\n In In1 1.0 0.034053000000000014 0.804455 0.706566 1.0000\n In In2 1.0 0.9659470000000001 0.195545 0.293434 1.0000\n In In3 1.0 0.606666 0.445064 0.41013299999999986 1.0000\n In In4 1.0 0.39333399999999996 0.554936 0.589867 1.0000\n In In5 1.0 0.7221839999999999 0.55776 0.17418099999999997 1.0000\n In In6 1.0 0.27781599999999995 0.44223999999999997 0.825819 1.0000\n As As1 1.0 0.442649 0.53561 0.253663 1.0000\n As As2 1.0 0.5573510000000002 0.46439000000000014 0.7463369999999997 1.0000\n As As3 1.0 0.1475380000000001 0.7445159999999998 0.8868569999999997 1.0000\n As As4 1.0 0.852462 0.25548399999999993 0.113143 1.0000\n As As5 1.0 0.710341 0.136867 0.383855 1.0000\n As As6 1.0 0.28965899999999994 0.863133 0.616145 1.0000\n As As7 1.0 0.85929 0.508427 0.348558 1.0000\n As As8 1.0 0.14071000000000003 0.491573 0.651442 1.0000\n As As9 1.0 0.49954600000000005 0.866611 0.840498 1.0000\n As As10 1.0 0.500454 0.133389 0.159502 1.0000\n F F1 1.0 0.614373462 0.6548393490000001 0.15074585899999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ecf7b17-bb4c-4fa1-98dd-d5ea213f668c", "mp_id": "mp-1200944", "action_prompt": "Insert a Ti atom in the line between atoms at indices 27 and 30, and the inserted atom must be 1.69 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr20Si12N36\n_chemical_formula_sum \"Pr20 Si12 N36\"\n_cell_length_a 7.78838711\n_cell_length_b 7.78838711\n_cell_length_c 16.011699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.78336765\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.011879999999999993 0.98812 0.33497200000000016 1.0000\n Pr Pr2 1.0 0.98812 0.011879999999999995 0.6650280000000003 1.0000\n Pr Pr3 1.0 0.48812000000000005 0.51188 0.834972 1.0000\n Pr Pr4 1.0 0.51188 0.48812 0.1650280000000001 1.0000\n Pr Pr5 1.0 0.9525150000000003 0.46877299999999983 0.3694390000000002 1.0000\n Pr Pr6 1.0 0.46877300000000016 0.952515 0.630561 1.0000\n Pr Pr7 1.0 0.968773 0.45251499999999983 0.8694390000000003 1.0000\n Pr Pr8 1.0 0.45251499999999995 0.9687729999999997 0.130561 1.0000\n Pr Pr9 1.0 0.04748500000000003 0.531227 0.630561 1.0000\n Pr Pr10 1.0 0.531227 0.04748499999999998 0.3694390000000002 1.0000\n Pr Pr11 1.0 0.03122699999999998 0.5474849999999997 0.130561 1.0000\n Pr Pr12 1.0 0.547485 0.03122699999999999 0.8694390000000003 1.0000\n Pr Pr13 1.0 0.994154 0.005846 0.112322 1.0000\n Pr Pr14 1.0 0.0058459999999999806 0.994154 0.8876780000000003 1.0000\n Pr Pr15 1.0 0.505846 0.494154 0.612322 1.0000\n Pr Pr16 1.0 0.494154 0.505846 0.3876780000000002 1.0000\n Pr Pr17 1.0 0.792798 0.792798 0.4999999999999999 1.0000\n Pr Pr18 1.0 0.29279800000000017 0.292798 0.0 1.0000\n Pr Pr19 1.0 0.20720199999999997 0.20720199999999991 0.4999999999999999 1.0000\n Pr Pr20 1.0 0.7072020000000003 0.707202 0.0 1.0000\n Si Si1 1.0 0.740056 0.2599439999999999 0.5169770000000004 1.0000\n Si Si2 1.0 0.259944 0.7400559999999997 0.48302300000000015 1.0000\n Si Si3 1.0 0.759944 0.2400559999999999 0.01697700000000001 1.0000\n Si Si4 1.0 0.240056 0.759944 0.983023 1.0000\n Si Si5 1.0 0.272785 0.727215 0.274176 1.0000\n Si Si6 1.0 0.727215 0.272785 0.725824 1.0000\n Si Si7 1.0 0.22721500000000008 0.7727849999999997 0.7741760000000003 1.0000\n Si Si8 1.0 0.772785 0.227215 0.225824 1.0000\n Si Si9 1.0 0.213235 0.2867649999999998 0.25 1.0000\n Si Si10 1.0 0.286765 0.21323499999999992 0.75 1.0000\n Si Si11 1.0 0.786765 0.713235 0.75 1.0000\n Si Si12 1.0 0.713235 0.7867649999999997 0.25 1.0000\n N N1 1.0 0.15781900000000007 0.842181 0.204542 1.0000\n N N2 1.0 0.842181 0.1578189999999999 0.7954580000000003 1.0000\n N N3 1.0 0.3421810000000002 0.657819 0.704542 1.0000\n N N4 1.0 0.6578190000000004 0.342181 0.295458 1.0000\n N N5 1.0 0.22396000000000008 0.77604 0.37653800000000015 1.0000\n N N6 1.0 0.77604 0.22396 0.6234620000000003 1.0000\n N N7 1.0 0.2760400000000002 0.72396 0.876538 1.0000\n N N8 1.0 0.72396 0.27604 0.12346200000000004 1.0000\n N N9 1.0 0.740771 0.009027 0.2420170000000001 1.0000\n N N10 1.0 0.009027 0.740771 0.757983 1.0000\n N N11 1.0 0.509027 0.24077099999999996 0.742017 1.0000\n N N12 1.0 0.240771 0.509027 0.257983 1.0000\n N N13 1.0 0.259229 0.9909729999999997 0.757983 1.0000\n N N14 1.0 0.990973 0.259229 0.2420170000000001 1.0000\n N N15 1.0 0.490973 0.7592289999999997 0.257983 1.0000\n N N16 1.0 0.7592290000000004 0.4909729999999998 0.742017 1.0000\n N N17 1.0 0.7972330000000003 0.7282539999999996 0.346034 1.0000\n N N18 1.0 0.728254 0.797233 0.6539660000000004 1.0000\n N N19 1.0 0.22825400000000004 0.297233 0.846034 1.0000\n N N20 1.0 0.297233 0.228254 0.153966 1.0000\n N N21 1.0 0.20276700000000009 0.271746 0.6539660000000004 1.0000\n N N22 1.0 0.271746 0.202767 0.346034 1.0000\n N N23 1.0 0.771746 0.702767 0.153966 1.0000\n N N24 1.0 0.702767 0.771746 0.846034 1.0000\n N N25 1.0 0.778842 0.484649 0.501146 1.0000\n N N26 1.0 0.4846490000000001 0.7788419999999997 0.498854 1.0000\n N N27 1.0 0.9846490000000003 0.2788419999999998 0.001146 1.0000\n N N28 1.0 0.278842 0.9846489999999997 0.998854 1.0000\n N N29 1.0 0.22115799999999997 0.515351 0.498854 1.0000\n N N30 1.0 0.515351 0.2211579999999999 0.501146 1.0000\n N N31 1.0 0.015351000000000017 0.721158 0.998854 1.0000\n N N32 1.0 0.721158 0.015350999999999995 0.001146 1.0000\n N N33 1.0 0.864834 0.135166 0.45228300000000016 1.0000\n N N34 1.0 0.1351660000000001 0.864834 0.5477170000000003 1.0000\n N N35 1.0 0.635166 0.3648339999999998 0.952283 1.0000\n N N36 1.0 0.364834 0.6351659999999997 0.047717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr20Si12N36Ti\n_chemical_formula_sum \"Pr20 Si12 N36 Ti1\"\n_cell_length_a 7.78838711\n_cell_length_b 7.78838711\n_cell_length_c 16.011699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.78336765\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.011879999999999993 0.98812 0.33497200000000016 1.0000\n Pr Pr2 1.0 0.98812 0.011879999999999995 0.6650280000000003 1.0000\n Pr Pr3 1.0 0.48812000000000005 0.51188 0.834972 1.0000\n Pr Pr4 1.0 0.51188 0.48812 0.1650280000000001 1.0000\n Pr Pr5 1.0 0.9525150000000003 0.46877299999999983 0.3694390000000002 1.0000\n Pr Pr6 1.0 0.46877300000000016 0.952515 0.630561 1.0000\n Pr Pr7 1.0 0.968773 0.45251499999999983 0.8694390000000003 1.0000\n Pr Pr8 1.0 0.45251499999999995 0.9687729999999997 0.130561 1.0000\n Pr Pr9 1.0 0.04748500000000003 0.531227 0.630561 1.0000\n Pr Pr10 1.0 0.531227 0.04748499999999998 0.3694390000000002 1.0000\n Pr Pr11 1.0 0.03122699999999998 0.5474849999999997 0.130561 1.0000\n Pr Pr12 1.0 0.547485 0.03122699999999999 0.8694390000000003 1.0000\n Pr Pr13 1.0 0.994154 0.005846 0.112322 1.0000\n Pr Pr14 1.0 0.0058459999999999806 0.994154 0.8876780000000003 1.0000\n Pr Pr15 1.0 0.505846 0.494154 0.612322 1.0000\n Pr Pr16 1.0 0.494154 0.505846 0.3876780000000002 1.0000\n Pr Pr17 1.0 0.792798 0.792798 0.4999999999999999 1.0000\n Pr Pr18 1.0 0.29279800000000017 0.292798 0.0 1.0000\n Pr Pr19 1.0 0.20720199999999997 0.20720199999999991 0.4999999999999999 1.0000\n Pr Pr20 1.0 0.7072020000000003 0.707202 0.0 1.0000\n Si Si1 1.0 0.740056 0.2599439999999999 0.5169770000000004 1.0000\n Si Si2 1.0 0.259944 0.7400559999999997 0.48302300000000015 1.0000\n Si Si3 1.0 0.759944 0.2400559999999999 0.01697700000000001 1.0000\n Si Si4 1.0 0.240056 0.759944 0.983023 1.0000\n Si Si5 1.0 0.272785 0.727215 0.274176 1.0000\n Si Si6 1.0 0.727215 0.272785 0.725824 1.0000\n Si Si7 1.0 0.22721500000000008 0.7727849999999997 0.7741760000000003 1.0000\n Si Si8 1.0 0.772785 0.227215 0.225824 1.0000\n Si Si9 1.0 0.213235 0.2867649999999998 0.25 1.0000\n Si Si10 1.0 0.286765 0.21323499999999992 0.75 1.0000\n Si Si11 1.0 0.786765 0.713235 0.75 1.0000\n Si Si12 1.0 0.713235 0.7867649999999997 0.25 1.0000\n N N1 1.0 0.15781900000000007 0.842181 0.204542 1.0000\n N N2 1.0 0.842181 0.1578189999999999 0.7954580000000003 1.0000\n N N3 1.0 0.3421810000000002 0.657819 0.704542 1.0000\n N N4 1.0 0.6578190000000004 0.342181 0.295458 1.0000\n N N5 1.0 0.22396000000000008 0.77604 0.37653800000000015 1.0000\n N N6 1.0 0.77604 0.22396 0.6234620000000003 1.0000\n N N7 1.0 0.2760400000000002 0.72396 0.876538 1.0000\n N N8 1.0 0.72396 0.27604 0.12346200000000004 1.0000\n N N9 1.0 0.740771 0.009027 0.2420170000000001 1.0000\n N N10 1.0 0.009027 0.740771 0.757983 1.0000\n N N11 1.0 0.509027 0.24077099999999996 0.742017 1.0000\n N N12 1.0 0.240771 0.509027 0.257983 1.0000\n N N13 1.0 0.259229 0.9909729999999997 0.757983 1.0000\n N N14 1.0 0.990973 0.259229 0.2420170000000001 1.0000\n N N15 1.0 0.490973 0.7592289999999997 0.257983 1.0000\n N N16 1.0 0.7592290000000004 0.4909729999999998 0.742017 1.0000\n N N17 1.0 0.7972330000000003 0.7282539999999996 0.346034 1.0000\n N N18 1.0 0.728254 0.797233 0.6539660000000004 1.0000\n N N19 1.0 0.22825400000000004 0.297233 0.846034 1.0000\n N N20 1.0 0.297233 0.228254 0.153966 1.0000\n N N21 1.0 0.20276700000000009 0.271746 0.6539660000000004 1.0000\n N N22 1.0 0.271746 0.202767 0.346034 1.0000\n N N23 1.0 0.771746 0.702767 0.153966 1.0000\n N N24 1.0 0.702767 0.771746 0.846034 1.0000\n N N25 1.0 0.778842 0.484649 0.501146 1.0000\n N N26 1.0 0.4846490000000001 0.7788419999999997 0.498854 1.0000\n N N27 1.0 0.9846490000000003 0.2788419999999998 0.001146 1.0000\n N N28 1.0 0.278842 0.9846489999999997 0.998854 1.0000\n N N29 1.0 0.22115799999999997 0.515351 0.498854 1.0000\n N N30 1.0 0.515351 0.2211579999999999 0.501146 1.0000\n N N31 1.0 0.015351000000000017 0.721158 0.998854 1.0000\n N N32 1.0 0.721158 0.015350999999999995 0.001146 1.0000\n N N33 1.0 0.864834 0.135166 0.45228300000000016 1.0000\n N N34 1.0 0.1351660000000001 0.864834 0.5477170000000003 1.0000\n N N35 1.0 0.635166 0.3648339999999998 0.952283 1.0000\n N N36 1.0 0.364834 0.6351659999999997 0.047717 1.0000\n Ti Ti1 1.0 0.77535732 0.31664267999999995 0.322272384 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff03105d-2d9e-4c62-88a8-00239c15ef8d", "mp_id": "mp-754454", "action_prompt": "Insert a Hf atom in the line between atoms at indices 13 and 7, and the inserted atom must be 1.62 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd2Ag4O8\n_chemical_formula_sum \"Cd2 Ag4 O8\"\n_cell_length_a 7.26728171\n_cell_length_b 7.26728171\n_cell_length_c 7.26728171\n_cell_angle_alpha 131.12632012\n_cell_angle_beta 131.12632012\n_cell_angle_gamma 71.61245961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.375 0.625 0.75 1.0000\n Ag Ag2 1.0 0.875 0.625 0.25 1.0000\n Ag Ag3 1.0 0.375 0.12499999999999999 0.75 1.0000\n Ag Ag4 1.0 0.375 0.625 0.25 1.0000\n O O1 1.0 0.130724 0.400059 0.269335 1.0000\n O O2 1.0 0.619276 0.388611 0.769335 1.0000\n O O3 1.0 0.5999409999999993 0.869276 0.7306649999999997 1.0000\n O O4 1.0 0.13861099999999998 0.869276 0.269335 1.0000\n O O5 1.0 0.6192759999999999 0.849941 0.230665 1.0000\n O O6 1.0 0.1307239999999999 0.8613889999999997 0.7306649999999997 1.0000\n O O7 1.0 0.150059 0.380724 0.769335 1.0000\n O O8 1.0 0.611389 0.380724 0.230665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd2Ag4O8Hf\n_chemical_formula_sum \"Cd2 Ag4 O8 Hf1\"\n_cell_length_a 7.26728171\n_cell_length_b 7.26728171\n_cell_length_c 7.26728171\n_cell_angle_alpha 131.12632012\n_cell_angle_beta 131.12632012\n_cell_angle_gamma 71.61245961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.375 0.625 0.75 1.0000\n Ag Ag2 1.0 0.875 0.625 0.25 1.0000\n Ag Ag3 1.0 0.375 0.12499999999999999 0.75 1.0000\n Ag Ag4 1.0 0.375 0.625 0.25 1.0000\n O O1 1.0 0.130724 0.400059 0.269335 1.0000\n O O2 1.0 0.619276 0.388611 0.769335 1.0000\n O O3 1.0 0.5999409999999993 0.869276 0.7306649999999997 1.0000\n O O4 1.0 0.13861099999999998 0.869276 0.269335 1.0000\n O O5 1.0 0.6192759999999999 0.849941 0.230665 1.0000\n O O6 1.0 0.1307239999999999 0.8613889999999997 0.7306649999999997 1.0000\n O O7 1.0 0.150059 0.380724 0.769335 1.0000\n O O8 1.0 0.611389 0.380724 0.230665 1.0000\n Hf Hf1 1.0 0.614709427 0.38404442699999997 0.45744507 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6950058-90ee-49e0-a80e-bf3e75a3cab1", "mp_id": "mp-1205853", "action_prompt": "Insert a Po atom in the line between atoms at indices 8 and 3, and the inserted atom must be 2.22 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4In2Au4\n_chemical_formula_sum \"Nd4 In2 Au4\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4In2Au4Po\n_chemical_formula_sum \"Nd4 In2 Au4 Po1\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n Po Po1 1.0 0.7747362996199998 0.7252637003800001 0.3705 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56063905-9869-4897-b124-d5eae047d183", "mp_id": "mp-1197620", "action_prompt": "Insert a Se atom in the line between atoms at indices 36 and 29, and the inserted atom must be 12.55 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12As4P12Se36\n_chemical_formula_sum \"K12 As4 P12 Se36\"\n_cell_length_a 23.45433502\n_cell_length_b 8.22297513\n_cell_length_c 12.33400796\n_cell_angle_alpha 55.90592922999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8349233800000001 0.8994746100000001 0.71874089 1.0000\n K K2 1.0 0.33492338 0.10052538999999998 0.78125911 1.0000\n K K3 1.0 0.16507662 0.10052538999999998 0.28125911 1.0000\n K K4 1.0 0.6650766200000001 0.8994746100000001 0.21874088999999997 1.0000\n K K5 1.0 0.6927807400000001 0.3753485899999999 0.74526865 1.0000\n K K6 1.0 0.19278074000000006 0.6246514100000006 0.75473135 1.0000\n K K7 1.0 0.30721926 0.62465141 0.25473135 1.0000\n K K8 1.0 0.8072192600000002 0.3753485899999999 0.24526865 1.0000\n K K9 1.0 0.97525895 0.3464587300000001 0.77490295 1.0000\n K K10 1.0 0.47525895 0.65354127 0.72509705 1.0000\n K K11 1.0 0.02474105 0.6535412700000003 0.22509705 1.0000\n K K12 1.0 0.5247410500000002 0.34645873 0.27490295 1.0000\n As As1 1.0 0.57615281 0.9675140199999999 0.72939584 1.0000\n As As2 1.0 0.07615281 0.032485980000000046 0.77060416 1.0000\n As As3 1.0 0.42384719 0.03248597999999996 0.27060416 1.0000\n As As4 1.0 0.92384719 0.9675140199999999 0.22939584 1.0000\n P P1 1.0 0.66475253 0.9451269200000005 0.5265939 1.0000\n P P2 1.0 0.16475253 0.05487308000000009 0.9734060999999999 1.0000\n P P3 1.0 0.33524747 0.054873079999999984 0.4734061 1.0000\n P P4 1.0 0.8352474700000002 0.9451269200000003 0.0265939 1.0000\n P P5 1.0 0.02746968 0.8786751100000005 0.57944669 1.0000\n P P6 1.0 0.5274696800000002 0.12132489000000021 0.9205533100000001 1.0000\n P P7 1.0 0.9725303200000001 0.12132489 0.42055331 1.0000\n P P8 1.0 0.47253032 0.8786751100000003 0.07944669 1.0000\n P P9 1.0 0.32484034 0.7347658599999999 0.54514361 1.0000\n P P10 1.0 0.8248403400000002 0.2652341400000001 0.9548563899999999 1.0000\n P P11 1.0 0.67515966 0.26523414000000006 0.45485639 1.0000\n P P12 1.0 0.17515966000000005 0.73476586 0.04514361 1.0000\n Se Se1 1.0 0.6044613100000001 0.9484017200000001 0.92467269 1.0000\n Se Se2 1.0 0.10446131000000002 0.05159827999999998 0.57532731 1.0000\n Se Se3 1.0 0.39553869 0.05159828000000001 0.07532731 1.0000\n Se Se4 1.0 0.8955386900000001 0.9484017200000001 0.42467268999999996 1.0000\n Se Se5 1.0 0.9175779600000001 0.8960725900000001 0.97244751 1.0000\n Se Se6 1.0 0.41757796 0.10392740999999998 0.52755249 1.0000\n Se Se7 1.0 0.08242204000000002 0.10392741 0.027552490000000002 1.0000\n Se Se8 1.0 0.5824220400000001 0.8960725900000005 0.47244751000000007 1.0000\n Se Se9 1.0 0.7614872 0.8574014300000001 0.9716354599999999 1.0000\n Se Se10 1.0 0.26148720000000003 0.14259857000000004 0.52836454 1.0000\n Se Se11 1.0 0.23851280000000002 0.14259857000000004 0.028364539999999997 1.0000\n Se Se12 1.0 0.7385128 0.85740143 0.47163546 1.0000\n Se Se13 1.0 0.6672918800000001 0.80843924 0.74485787 1.0000\n Se Se14 1.0 0.16729188 0.19156076 0.75514213 1.0000\n Se Se15 1.0 0.33270812000000005 0.19156075999999997 0.25514213 1.0000\n Se Se16 1.0 0.8327081200000002 0.80843924 0.24485787000000003 1.0000\n Se Se17 1.0 0.9826663700000002 0.7644752800000005 0.76111856 1.0000\n Se Se18 1.0 0.4826663700000002 0.23552472 0.73888144 1.0000\n Se Se19 1.0 0.01733363 0.23552472 0.23888144 1.0000\n Se Se20 1.0 0.51733363 0.7644752800000005 0.26111856 1.0000\n Se Se21 1.0 0.05773574 0.68795065 0.52583221 1.0000\n Se Se22 1.0 0.55773574 0.3120493500000001 0.97416779 1.0000\n Se Se23 1.0 0.9422642600000002 0.3120493500000004 0.4741677899999999 1.0000\n Se Se24 1.0 0.4422642600000001 0.6879506500000003 0.02583221 1.0000\n Se Se25 1.0 0.8369200100000003 0.44661727 0.74671958 1.0000\n Se Se26 1.0 0.33692001 0.55338273 0.75328042 1.0000\n Se Se27 1.0 0.16307999000000004 0.55338273 0.25328042 1.0000\n Se Se28 1.0 0.66307999 0.44661727000000034 0.24671958 1.0000\n Se Se29 1.0 0.75366274 0.30701741000000005 0.5248917 1.0000\n Se Se30 1.0 0.25366274 0.6929825899999998 0.9751083 1.0000\n Se Se31 1.0 0.24633726000000006 0.69298259 0.4751083 1.0000\n Se Se32 1.0 0.74633726 0.30701741000000016 0.0248917 1.0000\n Se Se33 1.0 0.5973568700000002 0.30510961000000003 0.55141599 1.0000\n Se Se34 1.0 0.09735687 0.69489039 0.9485840100000001 1.0000\n Se Se35 1.0 0.4026431300000001 0.6948903899999997 0.44858401000000003 1.0000\n Se Se36 1.0 0.9026431300000003 0.30510961 0.05141599 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12As4P12Se37\n_chemical_formula_sum \"K12 As4 P12 Se37\"\n_cell_length_a 23.45433502\n_cell_length_b 8.22297513\n_cell_length_c 12.33400796\n_cell_angle_alpha 55.90592922999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8349233800000001 0.8994746100000001 0.71874089 1.0000\n K K2 1.0 0.33492338 0.10052538999999998 0.78125911 1.0000\n K K3 1.0 0.16507662 0.10052538999999998 0.28125911 1.0000\n K K4 1.0 0.6650766200000001 0.8994746100000001 0.21874088999999997 1.0000\n K K5 1.0 0.6927807400000001 0.3753485899999999 0.74526865 1.0000\n K K6 1.0 0.19278074000000006 0.6246514100000006 0.75473135 1.0000\n K K7 1.0 0.30721926 0.62465141 0.25473135 1.0000\n K K8 1.0 0.8072192600000002 0.3753485899999999 0.24526865 1.0000\n K K9 1.0 0.97525895 0.3464587300000001 0.77490295 1.0000\n K K10 1.0 0.47525895 0.65354127 0.72509705 1.0000\n K K11 1.0 0.02474105 0.6535412700000003 0.22509705 1.0000\n K K12 1.0 0.5247410500000002 0.34645873 0.27490295 1.0000\n As As1 1.0 0.57615281 0.9675140199999999 0.72939584 1.0000\n As As2 1.0 0.07615281 0.032485980000000046 0.77060416 1.0000\n As As3 1.0 0.42384719 0.03248597999999996 0.27060416 1.0000\n As As4 1.0 0.92384719 0.9675140199999999 0.22939584 1.0000\n P P1 1.0 0.66475253 0.9451269200000005 0.5265939 1.0000\n P P2 1.0 0.16475253 0.05487308000000009 0.9734060999999999 1.0000\n P P3 1.0 0.33524747 0.054873079999999984 0.4734061 1.0000\n P P4 1.0 0.8352474700000002 0.9451269200000003 0.0265939 1.0000\n P P5 1.0 0.02746968 0.8786751100000005 0.57944669 1.0000\n P P6 1.0 0.5274696800000002 0.12132489000000021 0.9205533100000001 1.0000\n P P7 1.0 0.9725303200000001 0.12132489 0.42055331 1.0000\n P P8 1.0 0.47253032 0.8786751100000003 0.07944669 1.0000\n P P9 1.0 0.32484034 0.7347658599999999 0.54514361 1.0000\n P P10 1.0 0.8248403400000002 0.2652341400000001 0.9548563899999999 1.0000\n P P11 1.0 0.67515966 0.26523414000000006 0.45485639 1.0000\n P P12 1.0 0.17515966000000005 0.73476586 0.04514361 1.0000\n Se Se1 1.0 0.6044613100000001 0.9484017200000001 0.92467269 1.0000\n Se Se2 1.0 0.10446131000000002 0.05159827999999998 0.57532731 1.0000\n Se Se3 1.0 0.39553869 0.05159828000000001 0.07532731 1.0000\n Se Se4 1.0 0.8955386900000001 0.9484017200000001 0.42467268999999996 1.0000\n Se Se5 1.0 0.9175779600000001 0.8960725900000001 0.97244751 1.0000\n Se Se6 1.0 0.41757796 0.10392740999999998 0.52755249 1.0000\n Se Se7 1.0 0.08242204000000002 0.10392741 0.027552490000000002 1.0000\n Se Se8 1.0 0.5824220400000001 0.8960725900000005 0.47244751000000007 1.0000\n Se Se9 1.0 0.7614872 0.8574014300000001 0.9716354599999999 1.0000\n Se Se10 1.0 0.26148720000000003 0.14259857000000004 0.52836454 1.0000\n Se Se11 1.0 0.23851280000000002 0.14259857000000004 0.028364539999999997 1.0000\n Se Se12 1.0 0.7385128 0.85740143 0.47163546 1.0000\n Se Se13 1.0 0.6672918800000001 0.80843924 0.74485787 1.0000\n Se Se14 1.0 0.16729188 0.19156076 0.75514213 1.0000\n Se Se15 1.0 0.33270812000000005 0.19156075999999997 0.25514213 1.0000\n Se Se16 1.0 0.8327081200000002 0.80843924 0.24485787000000003 1.0000\n Se Se17 1.0 0.9826663700000002 0.7644752800000005 0.76111856 1.0000\n Se Se18 1.0 0.4826663700000002 0.23552472 0.73888144 1.0000\n Se Se19 1.0 0.01733363 0.23552472 0.23888144 1.0000\n Se Se20 1.0 0.51733363 0.7644752800000005 0.26111856 1.0000\n Se Se21 1.0 0.05773574 0.68795065 0.52583221 1.0000\n Se Se22 1.0 0.55773574 0.3120493500000001 0.97416779 1.0000\n Se Se23 1.0 0.9422642600000002 0.3120493500000004 0.4741677899999999 1.0000\n Se Se24 1.0 0.4422642600000001 0.6879506500000003 0.02583221 1.0000\n Se Se25 1.0 0.8369200100000003 0.44661727 0.74671958 1.0000\n Se Se26 1.0 0.33692001 0.55338273 0.75328042 1.0000\n Se Se27 1.0 0.16307999000000004 0.55338273 0.25328042 1.0000\n Se Se28 1.0 0.66307999 0.44661727000000034 0.24671958 1.0000\n Se Se29 1.0 0.75366274 0.30701741000000005 0.5248917 1.0000\n Se Se30 1.0 0.25366274 0.6929825899999998 0.9751083 1.0000\n Se Se31 1.0 0.24633726000000006 0.69298259 0.4751083 1.0000\n Se Se32 1.0 0.74633726 0.30701741000000016 0.0248917 1.0000\n Se Se33 1.0 0.5973568700000002 0.30510961000000003 0.55141599 1.0000\n Se Se34 1.0 0.09735687 0.69489039 0.9485840100000001 1.0000\n Se Se35 1.0 0.4026431300000001 0.6948903899999997 0.44858401000000003 1.0000\n Se Se36 1.0 0.9026431300000003 0.30510961 0.05141599 1.0000\n Se Se37 1.0 0.31536662068999993 0.31026109114999995 0.70254222615 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c95c8804-5581-41a7-8148-a7a1abf939a3", "mp_id": "mp-862605", "action_prompt": "Insert a Sn atom in the line between atoms at indices 15 and 20, and the inserted atom must be 5.85 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Zr6CCl18\n_chemical_formula_sum \"Rb4 Zr6 C1 Cl18\"\n_cell_length_a 10.33285124\n_cell_length_b 10.33285124\n_cell_length_c 10.01703386\n_cell_angle_alpha 77.27577493\n_cell_angle_beta 77.27577493\n_cell_angle_gamma 117.51322988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7698570000000001 0.446028 0.681958 1.0000\n Rb Rb2 1.0 0.5539720000000001 0.230143 0.318042 1.0000\n Rb Rb3 1.0 0.23014300000000004 0.553972 0.318042 1.0000\n Rb Rb4 1.0 0.44602799999999987 0.7698569999999999 0.681958 1.0000\n Zr Zr1 1.0 0.121809 0.12180900000000001 0.143304 1.0000\n Zr Zr2 1.0 0.878191 0.878191 0.856696 1.0000\n Zr Zr3 1.0 0.94814 0.764224 0.148903 1.0000\n Zr Zr4 1.0 0.235776 0.051860000000000024 0.851097 1.0000\n Zr Zr5 1.0 0.05186000000000006 0.23577600000000007 0.851097 1.0000\n Zr Zr6 1.0 0.7642240000000001 0.9481399999999999 0.148903 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.807666 0.602821 0.007922 1.0000\n Cl Cl2 1.0 0.39718000000000003 0.19233399999999998 0.9920780000000001 1.0000\n Cl Cl3 1.0 0.19233400000000006 0.3971799999999999 0.9920780000000001 1.0000\n Cl Cl4 1.0 0.60282 0.807666 0.007922 1.0000\n Cl Cl5 1.0 0.20451099999999997 0.795489 0.0 1.0000\n Cl Cl6 1.0 0.7954890000000001 0.204511 0.0 1.0000\n Cl Cl7 1.0 0.319893 0.319893 0.672695 1.0000\n Cl Cl8 1.0 0.680107 0.680107 0.327305 1.0000\n Cl Cl9 1.0 0.888063 0.493537 0.3240160000000001 1.0000\n Cl Cl10 1.0 0.506463 0.11193699999999998 0.675984 1.0000\n Cl Cl11 1.0 0.111937 0.5064629999999999 0.675984 1.0000\n Cl Cl12 1.0 0.4935369999999999 0.8880629999999998 0.3240160000000001 1.0000\n Cl Cl13 1.0 0.26222999999999996 0.26223 0.30116 1.0000\n Cl Cl14 1.0 0.73777 0.7377700000000001 0.69884 1.0000\n Cl Cl15 1.0 0.07781999999999999 0.873154 0.31998000000000004 1.0000\n Cl Cl16 1.0 0.12684599999999988 0.92218 0.6800200000000001 1.0000\n Cl Cl17 1.0 0.92218 0.12684599999999993 0.6800200000000001 1.0000\n Cl Cl18 1.0 0.873154 0.07781999999999999 0.31998000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Zr6CCl18Sn\n_chemical_formula_sum \"Rb4 Zr6 C1 Cl18 Sn1\"\n_cell_length_a 10.33285124\n_cell_length_b 10.33285124\n_cell_length_c 10.01703386\n_cell_angle_alpha 77.27577493\n_cell_angle_beta 77.27577493\n_cell_angle_gamma 117.51322988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7698570000000001 0.446028 0.681958 1.0000\n Rb Rb2 1.0 0.5539720000000001 0.230143 0.318042 1.0000\n Rb Rb3 1.0 0.23014300000000004 0.553972 0.318042 1.0000\n Rb Rb4 1.0 0.44602799999999987 0.7698569999999999 0.681958 1.0000\n Zr Zr1 1.0 0.121809 0.12180900000000001 0.143304 1.0000\n Zr Zr2 1.0 0.878191 0.878191 0.856696 1.0000\n Zr Zr3 1.0 0.94814 0.764224 0.148903 1.0000\n Zr Zr4 1.0 0.235776 0.051860000000000024 0.851097 1.0000\n Zr Zr5 1.0 0.05186000000000006 0.23577600000000007 0.851097 1.0000\n Zr Zr6 1.0 0.7642240000000001 0.9481399999999999 0.148903 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.807666 0.602821 0.007922 1.0000\n Cl Cl2 1.0 0.39718000000000003 0.19233399999999998 0.9920780000000001 1.0000\n Cl Cl3 1.0 0.19233400000000006 0.3971799999999999 0.9920780000000001 1.0000\n Cl Cl4 1.0 0.60282 0.807666 0.007922 1.0000\n Cl Cl5 1.0 0.20451099999999997 0.795489 0.0 1.0000\n Cl Cl6 1.0 0.7954890000000001 0.204511 0.0 1.0000\n Cl Cl7 1.0 0.319893 0.319893 0.672695 1.0000\n Cl Cl8 1.0 0.680107 0.680107 0.327305 1.0000\n Cl Cl9 1.0 0.888063 0.493537 0.3240160000000001 1.0000\n Cl Cl10 1.0 0.506463 0.11193699999999998 0.675984 1.0000\n Cl Cl11 1.0 0.111937 0.5064629999999999 0.675984 1.0000\n Cl Cl12 1.0 0.4935369999999999 0.8880629999999998 0.3240160000000001 1.0000\n Cl Cl13 1.0 0.26222999999999996 0.26223 0.30116 1.0000\n Cl Cl14 1.0 0.73777 0.7377700000000001 0.69884 1.0000\n Cl Cl15 1.0 0.07781999999999999 0.873154 0.31998000000000004 1.0000\n Cl Cl16 1.0 0.12684599999999988 0.92218 0.6800200000000001 1.0000\n Cl Cl17 1.0 0.92218 0.12684599999999993 0.6800200000000001 1.0000\n Cl Cl18 1.0 0.873154 0.07781999999999999 0.31998000000000004 1.0000\n Sn Sn1 1.0 0.3699806960000001 0.42090250400000007 0.37043923200000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27e56af4-40ab-4425-9306-344e194c812e", "mp_id": "mp-1376805", "action_prompt": "Insert a Ne atom in the line between atoms at indices 10 and 15, and the inserted atom must be 2.22 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe5OF11\n_chemical_formula_sum \"Li3 Fe5 O1 F11\"\n_cell_length_a 5.256081\n_cell_length_b 5.68770732\n_cell_length_c 9.29113358\n_cell_angle_alpha 107.28857676\n_cell_angle_beta 89.09800657\n_cell_angle_gamma 116.84259537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.01762199999999996 0.03410499999999991 0.9959339999999999 1.0000\n Li Li2 1.0 0.796213 0.297142 0.267917 1.0000\n Li Li3 1.0 0.2721720000000001 0.769643 0.757983 1.0000\n Fe Fe1 1.0 0.482386 0.49853400000000003 0.496979 1.0000\n Fe Fe2 1.0 0.45389399999999996 0.772639 0.1443 1.0000\n Fe Fe3 1.0 0.9531149999999998 0.23415199999999997 0.6483059999999999 1.0000\n Fe Fe4 1.0 0.18065999999999993 0.009603999999999934 0.4011069999999999 1.0000\n Fe Fe5 1.0 0.713813 0.505425 0.907349 1.0000\n O O1 1.0 0.067002 0.257468 0.456759 1.0000\n F F1 1.0 0.43376299999999995 0.861011 0.353247 1.0000\n F F2 1.0 0.518413 0.422344 0.288226 1.0000\n F F3 1.0 0.014748999999999964 0.894228 0.805307 1.0000\n F F4 1.0 0.43654999999999994 0.155998 0.040176 1.0000\n F F5 1.0 0.920715 0.643853 0.546028 1.0000\n F F6 1.0 0.9427059999999999 0.339054 0.848699 1.0000\n F F7 1.0 0.016042000000000018 0.588386 0.107237 1.0000\n F F8 1.0 0.548707 0.75012 0.946545 1.0000\n F F9 1.0 0.413467 0.512142 0.708878 1.0000\n F F10 1.0 0.891771 0.9986219999999999 0.19158399999999998 1.0000\n F F11 1.0 0.500876 0.07992799999999997 0.612317 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe5OF11Ne\n_chemical_formula_sum \"Li3 Fe5 O1 F11 Ne1\"\n_cell_length_a 5.256081\n_cell_length_b 5.68770732\n_cell_length_c 9.29113358\n_cell_angle_alpha 107.28857676\n_cell_angle_beta 89.09800657\n_cell_angle_gamma 116.84259537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.01762199999999996 0.03410499999999991 0.9959339999999999 1.0000\n Li Li2 1.0 0.796213 0.297142 0.267917 1.0000\n Li Li3 1.0 0.2721720000000001 0.769643 0.757983 1.0000\n Fe Fe1 1.0 0.482386 0.49853400000000003 0.496979 1.0000\n Fe Fe2 1.0 0.45389399999999996 0.772639 0.1443 1.0000\n Fe Fe3 1.0 0.9531149999999998 0.23415199999999997 0.6483059999999999 1.0000\n Fe Fe4 1.0 0.18065999999999993 0.009603999999999934 0.4011069999999999 1.0000\n Fe Fe5 1.0 0.713813 0.505425 0.907349 1.0000\n O O1 1.0 0.067002 0.257468 0.456759 1.0000\n F F1 1.0 0.43376299999999995 0.861011 0.353247 1.0000\n F F2 1.0 0.518413 0.422344 0.288226 1.0000\n F F3 1.0 0.014748999999999964 0.894228 0.805307 1.0000\n F F4 1.0 0.43654999999999994 0.155998 0.040176 1.0000\n F F5 1.0 0.920715 0.643853 0.546028 1.0000\n F F6 1.0 0.9427059999999999 0.339054 0.848699 1.0000\n F F7 1.0 0.016042000000000018 0.588386 0.107237 1.0000\n F F8 1.0 0.548707 0.75012 0.946545 1.0000\n F F9 1.0 0.413467 0.512142 0.708878 1.0000\n F F10 1.0 0.891771 0.9986219999999999 0.19158399999999998 1.0000\n F F11 1.0 0.500876 0.07992799999999997 0.612317 1.0000\n Ne Ne1 1.0 0.22000462600000004 0.5209729479999999 0.18071853400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21b38c06-c838-4a41-ba60-ef5da43e0082", "mp_id": "mp-600520", "action_prompt": "Insert a W atom in the line between atoms at indices 9 and 23, and the inserted atom must be 3.03 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Cu2H8C8O16\n_chemical_formula_sum \"Sr2 Cu2 H8 C8 O16\"\n_cell_length_a 8.964034\n_cell_length_b 7.32883\n_cell_length_c 7.40385088\n_cell_angle_alpha 87.33660625\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.177229 0.0 0.25 1.0000\n Sr Sr2 1.0 0.822771 0.0 0.75 1.0000\n Cu Cu1 1.0 0.611756 0.4999999999999998 0.75 1.0000\n Cu Cu2 1.0 0.388244 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.850299 0.6089709999999997 0.483343 1.0000\n H H2 1.0 0.4181 0.277906 0.621177 1.0000\n H H3 1.0 0.850299 0.3910289999999999 0.016657 1.0000\n H H4 1.0 0.149701 0.6089709999999997 0.9833429999999996 1.0000\n H H5 1.0 0.5819 0.7220939999999997 0.378823 1.0000\n H H6 1.0 0.149701 0.3910289999999999 0.516657 1.0000\n H H7 1.0 0.4181 0.7220939999999997 0.878823 1.0000\n H H8 1.0 0.5819 0.277906 0.121177 1.0000\n C C1 1.0 0.4548809999999999 0.691147 0.741318 1.0000\n C C2 1.0 0.4548809999999999 0.3088529999999998 0.7586819999999996 1.0000\n C C3 1.0 0.630048 0.794255 0.107079 1.0000\n C C4 1.0 0.369952 0.794255 0.6070789999999999 1.0000\n C C5 1.0 0.630048 0.20574499999999993 0.392921 1.0000\n C C6 1.0 0.545119 0.3088529999999998 0.258682 1.0000\n C C7 1.0 0.369952 0.20574499999999993 0.892921 1.0000\n C C8 1.0 0.545119 0.6911469999999997 0.241318 1.0000\n O O1 1.0 0.8924379999999998 0.679901 0.580993 1.0000\n O O2 1.0 0.10756199999999998 0.679901 0.08099299999999998 1.0000\n O O3 1.0 0.8924379999999998 0.32009899999999997 0.919007 1.0000\n O O4 1.0 0.3450309999999999 0.063955 0.982208 1.0000\n O O5 1.0 0.6549689999999999 0.936045 0.017792 1.0000\n O O6 1.0 0.701452 0.637643 0.12481599999999995 1.0000\n O O7 1.0 0.24305799999999997 0.6948569999999998 0.202063 1.0000\n O O8 1.0 0.10756199999999998 0.320099 0.419007 1.0000\n O O9 1.0 0.6549689999999999 0.063955 0.482208 1.0000\n O O10 1.0 0.3450309999999999 0.936045 0.517792 1.0000\n O O11 1.0 0.701452 0.3623569999999998 0.375184 1.0000\n O O12 1.0 0.7569419999999998 0.6948569999999996 0.702063 1.0000\n O O13 1.0 0.298548 0.637643 0.624816 1.0000\n O O14 1.0 0.7569419999999998 0.305143 0.7979369999999997 1.0000\n O O15 1.0 0.298548 0.36235699999999965 0.875184 1.0000\n O O16 1.0 0.24305799999999997 0.305143 0.297937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Cu2H8C8O16W\n_chemical_formula_sum \"Sr2 Cu2 H8 C8 O16 W1\"\n_cell_length_a 8.964034\n_cell_length_b 7.32883\n_cell_length_c 7.40385088\n_cell_angle_alpha 87.33660625\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.177229 0.0 0.25 1.0000\n Sr Sr2 1.0 0.822771 0.0 0.75 1.0000\n Cu Cu1 1.0 0.611756 0.4999999999999998 0.75 1.0000\n Cu Cu2 1.0 0.388244 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.850299 0.6089709999999997 0.483343 1.0000\n H H2 1.0 0.4181 0.277906 0.621177 1.0000\n H H3 1.0 0.850299 0.3910289999999999 0.016657 1.0000\n H H4 1.0 0.149701 0.6089709999999997 0.9833429999999996 1.0000\n H H5 1.0 0.5819 0.7220939999999997 0.378823 1.0000\n H H6 1.0 0.149701 0.3910289999999999 0.516657 1.0000\n H H7 1.0 0.4181 0.7220939999999997 0.878823 1.0000\n H H8 1.0 0.5819 0.277906 0.121177 1.0000\n C C1 1.0 0.4548809999999999 0.691147 0.741318 1.0000\n C C2 1.0 0.4548809999999999 0.3088529999999998 0.7586819999999996 1.0000\n C C3 1.0 0.630048 0.794255 0.107079 1.0000\n C C4 1.0 0.369952 0.794255 0.6070789999999999 1.0000\n C C5 1.0 0.630048 0.20574499999999993 0.392921 1.0000\n C C6 1.0 0.545119 0.3088529999999998 0.258682 1.0000\n C C7 1.0 0.369952 0.20574499999999993 0.892921 1.0000\n C C8 1.0 0.545119 0.6911469999999997 0.241318 1.0000\n O O1 1.0 0.8924379999999998 0.679901 0.580993 1.0000\n O O2 1.0 0.10756199999999998 0.679901 0.08099299999999998 1.0000\n O O3 1.0 0.8924379999999998 0.32009899999999997 0.919007 1.0000\n O O4 1.0 0.3450309999999999 0.063955 0.982208 1.0000\n O O5 1.0 0.6549689999999999 0.936045 0.017792 1.0000\n O O6 1.0 0.701452 0.637643 0.12481599999999995 1.0000\n O O7 1.0 0.24305799999999997 0.6948569999999998 0.202063 1.0000\n O O8 1.0 0.10756199999999998 0.320099 0.419007 1.0000\n O O9 1.0 0.6549689999999999 0.063955 0.482208 1.0000\n O O10 1.0 0.3450309999999999 0.936045 0.517792 1.0000\n O O11 1.0 0.701452 0.3623569999999998 0.375184 1.0000\n O O12 1.0 0.7569419999999998 0.6948569999999996 0.702063 1.0000\n O O13 1.0 0.298548 0.637643 0.624816 1.0000\n O O14 1.0 0.7569419999999998 0.305143 0.7979369999999997 1.0000\n O O15 1.0 0.298548 0.36235699999999965 0.875184 1.0000\n O O16 1.0 0.24305799999999997 0.305143 0.297937 1.0000\n W W1 1.0 0.28233006999999993 0.16894575399999995 0.832766129 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2df8a4d5-aa38-4808-80d7-6e10013cfab1", "mp_id": "mp-1079383", "action_prompt": "Insert a Sm atom in the line between atoms at indices 3 and 7, and the inserted atom must be 1.28 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4In2Cu4\n_chemical_formula_sum \"Ce4 In2 Cu4\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4In2Cu4Sm\n_chemical_formula_sum \"Ce4 In2 Cu4 Sm1\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n Sm Sm1 1.0 0.368701672 0.269023032 0.10399999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c48e1915-1f0e-49ad-949f-c675c0e8d1d9", "mp_id": "mp-1245832", "action_prompt": "Insert a Sg atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.51 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Cu4N4\n_chemical_formula_sum \"Ca4 Cu4 N4\"\n_cell_length_a 8.91002794\n_cell_length_b 3.83720965\n_cell_length_c 6.75468884\n_cell_angle_alpha 89.99999708\n_cell_angle_beta 110.05152432999999\n_cell_angle_gamma 77.56504692\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5141685 0.74291625 0.81343722 1.0000\n Ca Ca2 1.0 0.4858315 0.25708375 0.18656278 1.0000\n Ca Ca3 1.0 0.10740114 0.4462989299999999 0.83719974 1.0000\n Ca Ca4 1.0 0.89259886 0.55370107 0.16280026 1.0000\n Cu Cu1 1.0 0.72898491 0.63550704 0.48895497 1.0000\n Cu Cu2 1.0 0.27101509 0.36449296 0.5110450300000001 1.0000\n Cu Cu3 1.0 0.18811695 0.90594153 0.22474602000000007 1.0000\n Cu Cu4 1.0 0.81188305 0.09405846999999995 0.77525398 1.0000\n N N1 1.0 0.80518189 0.5974090599999997 0.78671752 1.0000\n N N2 1.0 0.19481811000000004 0.40259093999999984 0.21328248000000005 1.0000\n N N3 1.0 0.35884401 0.3205779999999999 0.8013845 1.0000\n N N4 1.0 0.64115599 0.6794219999999996 0.19861550000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu4N4Sg\n_chemical_formula_sum \"Ca4 Cu4 N4 Sg1\"\n_cell_length_a 8.91002794\n_cell_length_b 3.83720965\n_cell_length_c 6.75468884\n_cell_angle_alpha 89.99999708\n_cell_angle_beta 110.05152432999999\n_cell_angle_gamma 77.56504692\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5141685 0.74291625 0.81343722 1.0000\n Ca Ca2 1.0 0.4858315 0.25708375 0.18656278 1.0000\n Ca Ca3 1.0 0.10740114 0.4462989299999999 0.83719974 1.0000\n Ca Ca4 1.0 0.89259886 0.55370107 0.16280026 1.0000\n Cu Cu1 1.0 0.72898491 0.63550704 0.48895497 1.0000\n Cu Cu2 1.0 0.27101509 0.36449296 0.5110450300000001 1.0000\n Cu Cu3 1.0 0.18811695 0.90594153 0.22474602000000007 1.0000\n Cu Cu4 1.0 0.81188305 0.09405846999999995 0.77525398 1.0000\n N N1 1.0 0.80518189 0.5974090599999997 0.78671752 1.0000\n N N2 1.0 0.19481811000000004 0.40259093999999984 0.21328248000000005 1.0000\n N N3 1.0 0.35884401 0.3205779999999999 0.8013845 1.0000\n N N4 1.0 0.64115599 0.6794219999999996 0.19861550000000006 1.0000\n Sg Sg1 1.0 0.5275660983999999 0.23621651415999997 0.2619152536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df201a29-572d-4c3a-9cea-0c7895627011", "mp_id": "mp-1210244", "action_prompt": "Insert a Cf atom in the line between atoms at indices 28 and 42, and the inserted atom must be 5.19 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr46Mg8Pt14\n_chemical_formula_sum \"Pr46 Mg8 Pt14\"\n_cell_length_a 10.22769297\n_cell_length_b 10.227692969999998\n_cell_length_c 23.10771016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.20600876000000007 0.4120175100000001 0.7202347100000001 1.0000\n Pr Pr2 1.0 0.20600875999999999 0.79399124 0.7202347100000001 1.0000\n Pr Pr3 1.0 0.79399124 0.5879824900000002 0.22023471000000003 1.0000\n Pr Pr4 1.0 0.58798249 0.79399124 0.7202347100000001 1.0000\n Pr Pr5 1.0 0.79399124 0.20600876 0.22023471000000003 1.0000\n Pr Pr6 1.0 0.4120175099999999 0.20600876 0.22023471000000003 1.0000\n Pr Pr7 1.0 0.79363401 0.58726802 0.9460349800000001 1.0000\n Pr Pr8 1.0 0.79363401 0.20636599 0.9460349800000001 1.0000\n Pr Pr9 1.0 0.20636599 0.41273198 0.44603498 1.0000\n Pr Pr10 1.0 0.41273198 0.20636599 0.9460349800000001 1.0000\n Pr Pr11 1.0 0.20636598999999986 0.79363401 0.44603498 1.0000\n Pr Pr12 1.0 0.5872680199999998 0.79363401 0.44603498 1.0000\n Pr Pr13 1.0 0.21182838 0.42365676 0.99026524 1.0000\n Pr Pr14 1.0 0.21182837999999996 0.78817162 0.99026524 1.0000\n Pr Pr15 1.0 0.78817162 0.57634324 0.49026524 1.0000\n Pr Pr16 1.0 0.57634324 0.78817162 0.99026524 1.0000\n Pr Pr17 1.0 0.78817162 0.21182838 0.49026524 1.0000\n Pr Pr18 1.0 0.42365676 0.21182838 0.49026524 1.0000\n Pr Pr19 1.0 0.8707575499999999 0.7415151 0.63523282 1.0000\n Pr Pr20 1.0 0.8707575499999999 0.12924245000000004 0.63523282 1.0000\n Pr Pr21 1.0 0.12924245000000004 0.2584849000000001 0.13523282 1.0000\n Pr Pr22 1.0 0.2584849 0.12924245000000004 0.63523282 1.0000\n Pr Pr23 1.0 0.1292424500000002 0.8707575500000003 0.13523282 1.0000\n Pr Pr24 1.0 0.7415151 0.8707575500000003 0.13523282 1.0000\n Pr Pr25 1.0 0.45636947999999994 0.91273897 0.85646623 1.0000\n Pr Pr26 1.0 0.45636947999999994 0.54363052 0.85646623 1.0000\n Pr Pr27 1.0 0.54363052 0.08726103 0.35646623 1.0000\n Pr Pr28 1.0 0.08726102999999995 0.54363052 0.85646623 1.0000\n Pr Pr29 1.0 0.54363052 0.45636948 0.35646623 1.0000\n Pr Pr30 1.0 0.9127389700000001 0.45636948 0.35646623 1.0000\n Pr Pr31 1.0 0.0 0.0 0.9986344500000002 1.0000\n Pr Pr32 1.0 0.0 0.0 0.49863445 1.0000\n Pr Pr33 1.0 0.4614776000000001 0.9229551900000001 0.58524549 1.0000\n Pr Pr34 1.0 0.46147760000000004 0.5385224 0.58524549 1.0000\n Pr Pr35 1.0 0.5385224 0.07704481 0.08524549 1.0000\n Pr Pr36 1.0 0.07704481000000002 0.5385224 0.58524549 1.0000\n Pr Pr37 1.0 0.5385224 0.4614776 0.08524549 1.0000\n Pr Pr38 1.0 0.92295519 0.4614776 0.08524549 1.0000\n Pr Pr39 1.0 0.79798866 0.59597733 0.78281977 1.0000\n Pr Pr40 1.0 0.79798866 0.20201134 0.78281977 1.0000\n Pr Pr41 1.0 0.20201133999999998 0.40402267 0.28281977 1.0000\n Pr Pr42 1.0 0.40402267 0.20201134 0.78281977 1.0000\n Pr Pr43 1.0 0.20201134000000018 0.7979886600000003 0.28281977 1.0000\n Pr Pr44 1.0 0.5959773300000001 0.7979886600000003 0.28281977 1.0000\n Pr Pr45 1.0 0.666667 0.333333 0.6429549000000001 1.0000\n Pr Pr46 1.0 0.333333 0.666667 0.1429549 1.0000\n Mg Mg1 1.0 0.0 0.0 0.74981413 1.0000\n Mg Mg2 1.0 0.0 0.0 0.24981413000000005 1.0000\n Mg Mg3 1.0 0.10599252999999999 0.21198507 0.86309336 1.0000\n Mg Mg4 1.0 0.10599252999999999 0.89400747 0.86309336 1.0000\n Mg Mg5 1.0 0.89400747 0.7880149300000002 0.36309336 1.0000\n Mg Mg6 1.0 0.7880149300000001 0.89400747 0.86309336 1.0000\n Mg Mg7 1.0 0.89400747 0.10599253000000003 0.36309336 1.0000\n Mg Mg8 1.0 0.21198507000000003 0.10599253000000003 0.36309336 1.0000\n Pt Pt1 1.0 0.52234114 0.04468229000000001 0.71023404 1.0000\n Pt Pt2 1.0 0.5223411400000001 0.4776588600000001 0.71023404 1.0000\n Pt Pt3 1.0 0.47765885999999996 0.95531771 0.21023404 1.0000\n Pt Pt4 1.0 0.9553177099999999 0.4776588600000001 0.71023404 1.0000\n Pt Pt5 1.0 0.47765885999999996 0.52234114 0.21023404 1.0000\n Pt Pt6 1.0 0.04468229000000001 0.52234114 0.21023404 1.0000\n Pt Pt7 1.0 0.666667 0.333333 0.8619565600000001 1.0000\n Pt Pt8 1.0 0.333333 0.666667 0.36195656 1.0000\n Pt Pt9 1.0 0.14339306 0.28678613 0.56482669 1.0000\n Pt Pt10 1.0 0.1433930600000001 0.85660694 0.56482669 1.0000\n Pt Pt11 1.0 0.85660694 0.7132138700000001 0.06482669 1.0000\n Pt Pt12 1.0 0.71321387 0.85660694 0.56482669 1.0000\n Pt Pt13 1.0 0.85660694 0.14339306 0.06482669 1.0000\n Pt Pt14 1.0 0.28678613 0.14339306 0.06482669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr46Mg8Pt14Cf\n_chemical_formula_sum \"Pr46 Mg8 Pt14 Cf1\"\n_cell_length_a 10.22769297\n_cell_length_b 10.227692969999998\n_cell_length_c 23.10771016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.20600876000000007 0.4120175100000001 0.7202347100000001 1.0000\n Pr Pr2 1.0 0.20600875999999999 0.79399124 0.7202347100000001 1.0000\n Pr Pr3 1.0 0.79399124 0.5879824900000002 0.22023471000000003 1.0000\n Pr Pr4 1.0 0.58798249 0.79399124 0.7202347100000001 1.0000\n Pr Pr5 1.0 0.79399124 0.20600876 0.22023471000000003 1.0000\n Pr Pr6 1.0 0.4120175099999999 0.20600876 0.22023471000000003 1.0000\n Pr Pr7 1.0 0.79363401 0.58726802 0.9460349800000001 1.0000\n Pr Pr8 1.0 0.79363401 0.20636599 0.9460349800000001 1.0000\n Pr Pr9 1.0 0.20636599 0.41273198 0.44603498 1.0000\n Pr Pr10 1.0 0.41273198 0.20636599 0.9460349800000001 1.0000\n Pr Pr11 1.0 0.20636598999999986 0.79363401 0.44603498 1.0000\n Pr Pr12 1.0 0.5872680199999998 0.79363401 0.44603498 1.0000\n Pr Pr13 1.0 0.21182838 0.42365676 0.99026524 1.0000\n Pr Pr14 1.0 0.21182837999999996 0.78817162 0.99026524 1.0000\n Pr Pr15 1.0 0.78817162 0.57634324 0.49026524 1.0000\n Pr Pr16 1.0 0.57634324 0.78817162 0.99026524 1.0000\n Pr Pr17 1.0 0.78817162 0.21182838 0.49026524 1.0000\n Pr Pr18 1.0 0.42365676 0.21182838 0.49026524 1.0000\n Pr Pr19 1.0 0.8707575499999999 0.7415151 0.63523282 1.0000\n Pr Pr20 1.0 0.8707575499999999 0.12924245000000004 0.63523282 1.0000\n Pr Pr21 1.0 0.12924245000000004 0.2584849000000001 0.13523282 1.0000\n Pr Pr22 1.0 0.2584849 0.12924245000000004 0.63523282 1.0000\n Pr Pr23 1.0 0.1292424500000002 0.8707575500000003 0.13523282 1.0000\n Pr Pr24 1.0 0.7415151 0.8707575500000003 0.13523282 1.0000\n Pr Pr25 1.0 0.45636947999999994 0.91273897 0.85646623 1.0000\n Pr Pr26 1.0 0.45636947999999994 0.54363052 0.85646623 1.0000\n Pr Pr27 1.0 0.54363052 0.08726103 0.35646623 1.0000\n Pr Pr28 1.0 0.08726102999999995 0.54363052 0.85646623 1.0000\n Pr Pr29 1.0 0.54363052 0.45636948 0.35646623 1.0000\n Pr Pr30 1.0 0.9127389700000001 0.45636948 0.35646623 1.0000\n Pr Pr31 1.0 0.0 0.0 0.9986344500000002 1.0000\n Pr Pr32 1.0 0.0 0.0 0.49863445 1.0000\n Pr Pr33 1.0 0.4614776000000001 0.9229551900000001 0.58524549 1.0000\n Pr Pr34 1.0 0.46147760000000004 0.5385224 0.58524549 1.0000\n Pr Pr35 1.0 0.5385224 0.07704481 0.08524549 1.0000\n Pr Pr36 1.0 0.07704481000000002 0.5385224 0.58524549 1.0000\n Pr Pr37 1.0 0.5385224 0.4614776 0.08524549 1.0000\n Pr Pr38 1.0 0.92295519 0.4614776 0.08524549 1.0000\n Pr Pr39 1.0 0.79798866 0.59597733 0.78281977 1.0000\n Pr Pr40 1.0 0.79798866 0.20201134 0.78281977 1.0000\n Pr Pr41 1.0 0.20201133999999998 0.40402267 0.28281977 1.0000\n Pr Pr42 1.0 0.40402267 0.20201134 0.78281977 1.0000\n Pr Pr43 1.0 0.20201134000000018 0.7979886600000003 0.28281977 1.0000\n Pr Pr44 1.0 0.5959773300000001 0.7979886600000003 0.28281977 1.0000\n Pr Pr45 1.0 0.666667 0.333333 0.6429549000000001 1.0000\n Pr Pr46 1.0 0.333333 0.666667 0.1429549 1.0000\n Mg Mg1 1.0 0.0 0.0 0.74981413 1.0000\n Mg Mg2 1.0 0.0 0.0 0.24981413000000005 1.0000\n Mg Mg3 1.0 0.10599252999999999 0.21198507 0.86309336 1.0000\n Mg Mg4 1.0 0.10599252999999999 0.89400747 0.86309336 1.0000\n Mg Mg5 1.0 0.89400747 0.7880149300000002 0.36309336 1.0000\n Mg Mg6 1.0 0.7880149300000001 0.89400747 0.86309336 1.0000\n Mg Mg7 1.0 0.89400747 0.10599253000000003 0.36309336 1.0000\n Mg Mg8 1.0 0.21198507000000003 0.10599253000000003 0.36309336 1.0000\n Pt Pt1 1.0 0.52234114 0.04468229000000001 0.71023404 1.0000\n Pt Pt2 1.0 0.5223411400000001 0.4776588600000001 0.71023404 1.0000\n Pt Pt3 1.0 0.47765885999999996 0.95531771 0.21023404 1.0000\n Pt Pt4 1.0 0.9553177099999999 0.4776588600000001 0.71023404 1.0000\n Pt Pt5 1.0 0.47765885999999996 0.52234114 0.21023404 1.0000\n Pt Pt6 1.0 0.04468229000000001 0.52234114 0.21023404 1.0000\n Pt Pt7 1.0 0.666667 0.333333 0.8619565600000001 1.0000\n Pt Pt8 1.0 0.333333 0.666667 0.36195656 1.0000\n Pt Pt9 1.0 0.14339306 0.28678613 0.56482669 1.0000\n Pt Pt10 1.0 0.1433930600000001 0.85660694 0.56482669 1.0000\n Pt Pt11 1.0 0.85660694 0.7132138700000001 0.06482669 1.0000\n Pt Pt12 1.0 0.71321387 0.85660694 0.56482669 1.0000\n Pt Pt13 1.0 0.85660694 0.14339306 0.06482669 1.0000\n Pt Pt14 1.0 0.28678613 0.14339306 0.06482669 1.0000\n Cf Cf1 1.0 0.2617946965000001 0.7382053035000001 0.2957079005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39f2ea7e-046f-4310-a2cc-3ea67fa1a9ee", "mp_id": "mp-1215754", "action_prompt": "Insert a Cf atom in the line between atoms at indices 8 and 5, and the inserted atom must be 1.40 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ti6Si6\n_chemical_formula_sum \"Zr4 Ti6 Si6\"\n_cell_length_a 5.466895\n_cell_length_b 7.71310896\n_cell_length_c 7.715738230000001\n_cell_angle_alpha 119.98872028999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999983 0.33332299999999987 0.6666459999999997 1.0000\n Zr Zr2 1.0 0.49999999999999983 0.666677 0.333354 1.0000\n Zr Zr3 1.0 0.0 0.666677 0.333354 1.0000\n Zr Zr4 1.0 0.0 0.33332299999999987 0.6666459999999997 1.0000\n Ti Ti1 1.0 0.7499979999999998 0.256357 0.0 1.0000\n Ti Ti2 1.0 0.7500019999999998 0.743638 0.7436509999999998 1.0000\n Ti Ti3 1.0 0.7500019999999998 0.999987 0.256349 1.0000\n Ti Ti4 1.0 0.24999799999999997 0.743643 0.0 1.0000\n Ti Ti5 1.0 0.250002 0.256362 0.256349 1.0000\n Ti Ti6 1.0 0.250002 1.2999999999953582e-05 0.7436509999999998 1.0000\n Si Si1 1.0 0.7500019999999998 0.6235309999999998 0.0 1.0000\n Si Si2 1.0 0.749999 0.37652099999999994 0.37650999999999984 1.0000\n Si Si3 1.0 0.749999 1.1000000000018299e-05 0.62349 1.0000\n Si Si4 1.0 0.250002 0.376469 0.0 1.0000\n Si Si5 1.0 0.24999899999999994 0.6234789999999997 0.62349 1.0000\n Si Si6 1.0 0.24999899999999994 0.9999889999999997 0.37650999999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ti6Si6Cf\n_chemical_formula_sum \"Zr4 Ti6 Si6 Cf1\"\n_cell_length_a 5.466895\n_cell_length_b 7.71310896\n_cell_length_c 7.715738230000001\n_cell_angle_alpha 119.98872028999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999999999999983 0.33332299999999987 0.6666459999999997 1.0000\n Zr Zr2 1.0 0.49999999999999983 0.666677 0.333354 1.0000\n Zr Zr3 1.0 0.0 0.666677 0.333354 1.0000\n Zr Zr4 1.0 0.0 0.33332299999999987 0.6666459999999997 1.0000\n Ti Ti1 1.0 0.7499979999999998 0.256357 0.0 1.0000\n Ti Ti2 1.0 0.7500019999999998 0.743638 0.7436509999999998 1.0000\n Ti Ti3 1.0 0.7500019999999998 0.999987 0.256349 1.0000\n Ti Ti4 1.0 0.24999799999999997 0.743643 0.0 1.0000\n Ti Ti5 1.0 0.250002 0.256362 0.256349 1.0000\n Ti Ti6 1.0 0.250002 1.2999999999953582e-05 0.7436509999999998 1.0000\n Si Si1 1.0 0.7500019999999998 0.6235309999999998 0.0 1.0000\n Si Si2 1.0 0.749999 0.37652099999999994 0.37650999999999984 1.0000\n Si Si3 1.0 0.749999 1.1000000000018299e-05 0.62349 1.0000\n Si Si4 1.0 0.250002 0.376469 0.0 1.0000\n Si Si5 1.0 0.24999899999999994 0.6234789999999997 0.62349 1.0000\n Si Si6 1.0 0.24999899999999994 0.9999889999999997 0.37650999999999984 1.0000\n Cf Cf1 1.0 0.40050199999999997 0.40303207599999996 0.4030269019999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98a3c18f-8ef9-472f-9ed3-db858d4f1e17", "mp_id": "mp-1195048", "action_prompt": "Insert a F atom in the line between atoms at indices 12 and 10, and the inserted atom must be 2.62 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ca2Mn6Si10H2O30\n_chemical_formula_sum \"Na2 Ca2 Mn6 Si10 H2 O30\"\n_cell_length_a 6.88200997\n_cell_length_b 7.80432588\n_cell_length_c 12.1280066\n_cell_angle_alpha 110.93483247\n_cell_angle_beta 84.50278834\n_cell_angle_gamma 94.31812245\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.36203700000000005 0.526877 0.860579 1.0000\n Na Na2 1.0 0.6379630000000003 0.473123 0.139421 1.0000\n Ca Ca1 1.0 0.281361 0.70645 0.474977 1.0000\n Ca Ca2 1.0 0.7186390000000001 0.29355 0.525023 1.0000\n Mn Mn1 1.0 0.13361100000000004 0.8641469999999997 0.056406 1.0000\n Mn Mn2 1.0 0.866389 0.13585299999999997 0.943594 1.0000\n Mn Mn3 1.0 0.063025 0.939628 0.348611 1.0000\n Mn Mn4 1.0 0.9369750000000001 0.06037199999999999 0.651389 1.0000\n Mn Mn5 1.0 0.17092100000000007 0.8101939999999996 0.7663419999999999 1.0000\n Mn Mn6 1.0 0.829079 0.189806 0.233658 1.0000\n Si Si1 1.0 0.3564720000000003 0.20689999999999975 0.9456169999999999 1.0000\n Si Si2 1.0 0.6435280000000003 0.7931 0.054382999999999994 1.0000\n Si Si3 1.0 0.4228770000000001 0.129617 0.673431 1.0000\n Si Si4 1.0 0.577123 0.8703829999999999 0.326569 1.0000\n Si Si5 1.0 0.21470800000000007 0.3555639999999998 0.551454 1.0000\n Si Si6 1.0 0.7852920000000002 0.6444359999999997 0.448546 1.0000\n Si Si7 1.0 0.299025 0.273818 0.278564 1.0000\n Si Si8 1.0 0.700975 0.7261819999999997 0.721436 1.0000\n Si Si9 1.0 0.11979600000000004 0.487952 0.146373 1.0000\n Si Si10 1.0 0.8802040000000002 0.512048 0.853627 1.0000\n H H1 1.0 0.47785000000000005 0.8195379999999995 0.8914249999999999 1.0000\n H H2 1.0 0.52215 0.180462 0.108575 1.0000\n O O1 1.0 0.5558680000000001 0.17871599999999982 0.998751 1.0000\n O O2 1.0 0.44413200000000036 0.821284 0.001249 1.0000\n O O3 1.0 0.178692 0.053068 0.936559 1.0000\n O O4 1.0 0.821308 0.946932 0.063441 1.0000\n O O5 1.0 0.418249 0.232917 0.817977 1.0000\n O O6 1.0 0.5817510000000004 0.7670829999999996 0.182023 1.0000\n O O7 1.0 0.249173 0.9703909999999999 0.647038 1.0000\n O O8 1.0 0.750827 0.02960900000000002 0.352962 1.0000\n O O9 1.0 0.35893700000000023 0.9242509999999997 0.383226 1.0000\n O O10 1.0 0.6410630000000004 0.07574899999999998 0.616774 1.0000\n O O11 1.0 0.37802600000000014 0.302064 0.626048 1.0000\n O O12 1.0 0.621974 0.697936 0.37395199999999995 1.0000\n O O13 1.0 0.16723500000000005 0.5697 0.611298 1.0000\n O O14 1.0 0.8327650000000001 0.4303 0.388703 1.0000\n O O15 1.0 0.032795000000000005 0.20592300000000008 0.529975 1.0000\n O O16 1.0 0.9672050000000002 0.794077 0.4700250000000001 1.0000\n O O17 1.0 0.335359 0.34561 0.421172 1.0000\n O O18 1.0 0.664641 0.6543899999999997 0.578828 1.0000\n O O19 1.0 0.134165 0.10766000000000006 0.23657100000000003 1.0000\n O O20 1.0 0.865835 0.89234 0.763429 1.0000\n O O21 1.0 0.4861590000000001 0.7827910000000001 0.7923760000000001 1.0000\n O O22 1.0 0.513841 0.21720899999999993 0.20762399999999998 1.0000\n O O23 1.0 0.2353300000000001 0.46272099999999994 0.257782 1.0000\n O O24 1.0 0.7646700000000003 0.537279 0.742218 1.0000\n O O25 1.0 0.07665 0.702333 0.176885 1.0000\n O O26 1.0 0.9233500000000002 0.2976669999999999 0.8231149999999999 1.0000\n O O27 1.0 0.06990400000000001 0.65493 0.880593 1.0000\n O O28 1.0 0.930096 0.34507 0.11940699999999999 1.0000\n O O29 1.0 0.282226 0.41609399999999996 0.029648 1.0000\n O O30 1.0 0.7177740000000004 0.5839059999999997 0.970352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ca2Mn6Si10H2O30F\n_chemical_formula_sum \"Na2 Ca2 Mn6 Si10 H2 O30 F1\"\n_cell_length_a 6.88200997\n_cell_length_b 7.80432588\n_cell_length_c 12.1280066\n_cell_angle_alpha 110.93483247\n_cell_angle_beta 84.50278834\n_cell_angle_gamma 94.31812245\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.36203700000000005 0.526877 0.860579 1.0000\n Na Na2 1.0 0.6379630000000003 0.473123 0.139421 1.0000\n Ca Ca1 1.0 0.281361 0.70645 0.474977 1.0000\n Ca Ca2 1.0 0.7186390000000001 0.29355 0.525023 1.0000\n Mn Mn1 1.0 0.13361100000000004 0.8641469999999997 0.056406 1.0000\n Mn Mn2 1.0 0.866389 0.13585299999999997 0.943594 1.0000\n Mn Mn3 1.0 0.063025 0.939628 0.348611 1.0000\n Mn Mn4 1.0 0.9369750000000001 0.06037199999999999 0.651389 1.0000\n Mn Mn5 1.0 0.17092100000000007 0.8101939999999996 0.7663419999999999 1.0000\n Mn Mn6 1.0 0.829079 0.189806 0.233658 1.0000\n Si Si1 1.0 0.3564720000000003 0.20689999999999975 0.9456169999999999 1.0000\n Si Si2 1.0 0.6435280000000003 0.7931 0.054382999999999994 1.0000\n Si Si3 1.0 0.4228770000000001 0.129617 0.673431 1.0000\n Si Si4 1.0 0.577123 0.8703829999999999 0.326569 1.0000\n Si Si5 1.0 0.21470800000000007 0.3555639999999998 0.551454 1.0000\n Si Si6 1.0 0.7852920000000002 0.6444359999999997 0.448546 1.0000\n Si Si7 1.0 0.299025 0.273818 0.278564 1.0000\n Si Si8 1.0 0.700975 0.7261819999999997 0.721436 1.0000\n Si Si9 1.0 0.11979600000000004 0.487952 0.146373 1.0000\n Si Si10 1.0 0.8802040000000002 0.512048 0.853627 1.0000\n H H1 1.0 0.47785000000000005 0.8195379999999995 0.8914249999999999 1.0000\n H H2 1.0 0.52215 0.180462 0.108575 1.0000\n O O1 1.0 0.5558680000000001 0.17871599999999982 0.998751 1.0000\n O O2 1.0 0.44413200000000036 0.821284 0.001249 1.0000\n O O3 1.0 0.178692 0.053068 0.936559 1.0000\n O O4 1.0 0.821308 0.946932 0.063441 1.0000\n O O5 1.0 0.418249 0.232917 0.817977 1.0000\n O O6 1.0 0.5817510000000004 0.7670829999999996 0.182023 1.0000\n O O7 1.0 0.249173 0.9703909999999999 0.647038 1.0000\n O O8 1.0 0.750827 0.02960900000000002 0.352962 1.0000\n O O9 1.0 0.35893700000000023 0.9242509999999997 0.383226 1.0000\n O O10 1.0 0.6410630000000004 0.07574899999999998 0.616774 1.0000\n O O11 1.0 0.37802600000000014 0.302064 0.626048 1.0000\n O O12 1.0 0.621974 0.697936 0.37395199999999995 1.0000\n O O13 1.0 0.16723500000000005 0.5697 0.611298 1.0000\n O O14 1.0 0.8327650000000001 0.4303 0.388703 1.0000\n O O15 1.0 0.032795000000000005 0.20592300000000008 0.529975 1.0000\n O O16 1.0 0.9672050000000002 0.794077 0.4700250000000001 1.0000\n O O17 1.0 0.335359 0.34561 0.421172 1.0000\n O O18 1.0 0.664641 0.6543899999999997 0.578828 1.0000\n O O19 1.0 0.134165 0.10766000000000006 0.23657100000000003 1.0000\n O O20 1.0 0.865835 0.89234 0.763429 1.0000\n O O21 1.0 0.4861590000000001 0.7827910000000001 0.7923760000000001 1.0000\n O O22 1.0 0.513841 0.21720899999999993 0.20762399999999998 1.0000\n O O23 1.0 0.2353300000000001 0.46272099999999994 0.257782 1.0000\n O O24 1.0 0.7646700000000003 0.537279 0.742218 1.0000\n O O25 1.0 0.07665 0.702333 0.176885 1.0000\n O O26 1.0 0.9233500000000002 0.2976669999999999 0.8231149999999999 1.0000\n O O27 1.0 0.06990400000000001 0.65493 0.880593 1.0000\n O O28 1.0 0.930096 0.34507 0.11940699999999999 1.0000\n O O29 1.0 0.282226 0.41609399999999996 0.029648 1.0000\n O O30 1.0 0.7177740000000004 0.5839059999999997 0.970352 1.0000\n F F1 1.0 0.3673624200000002 0.19422558799999992 0.900978496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87f1425d-1853-47f7-865d-c46377f13b3e", "mp_id": "mp-2224471", "action_prompt": "Insert a F atom in the line between atoms at indices 24 and 44, and the inserted atom must be 3.01 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe4P12O36\n_chemical_formula_sum \"Mg1 Fe4 P12 O36\"\n_cell_length_a 8.59775702\n_cell_length_b 8.67828602\n_cell_length_c 8.84301149\n_cell_angle_alpha 89.70753084\n_cell_angle_beta 90.84395481\n_cell_angle_gamma 90.52704608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4920089999999999 0.517829 0.454142 1.0000\n Fe Fe1 1.0 0.882375 0.6395769999999998 0.350005 1.0000\n Fe Fe2 1.0 0.63375 0.355135 0.852446 1.0000\n Fe Fe3 1.0 0.363552 0.866868 0.652386 1.0000\n Fe Fe4 1.0 0.126813 0.141916 0.150664 1.0000\n P P1 1.0 0.6855169999999998 0.9827349999999999 0.805379 1.0000\n P P2 1.0 0.713193 0.300133 0.43672 1.0000\n P P3 1.0 0.795914 0.691518 0.9483489999999999 1.0000\n P P4 1.0 0.823693 0.007709 0.320093 1.0000\n P P5 1.0 0.028749 0.672094 0.693551 1.0000\n P P6 1.0 0.18920999999999996 0.51604 0.188417 1.0000\n P P7 1.0 0.19772 0.196609 0.551264 1.0000\n P P8 1.0 0.293717 0.814412 0.053041 1.0000\n P P9 1.0 0.308506 0.482137 0.704892 1.0000\n P P10 1.0 0.46862699999999996 0.312112 0.178565 1.0000\n P P11 1.0 0.528705 0.8305779999999999 0.309268 1.0000\n P P12 1.0 0.963619 0.179991 0.805282 1.0000\n O O1 1.0 0.61532 0.684849 0.36018 1.0000\n O O2 1.0 0.951585 0.71498 0.851983 1.0000\n O O3 1.0 0.903921 0.877209 0.394674 1.0000\n O O4 1.0 0.9115969999999998 0.603506 0.586724 1.0000\n O O5 1.0 0.03982 0.221815 0.645751 1.0000\n O O6 1.0 0.11176499999999999 0.37640999999999997 0.12066400000000001 1.0000\n O O7 1.0 0.083066 0.136884 0.9229570000000001 1.0000\n O O8 1.0 0.126475 0.59305 0.324185 1.0000\n O O9 1.0 0.129976 0.80248 0.644779 1.0000\n O O10 1.0 0.14414199999999996 0.531453 0.760691 1.0000\n O O11 1.0 0.153755 0.174397 0.388159 1.0000\n O O12 1.0 0.184977 0.918712 0.137083 1.0000\n O O13 1.0 0.224626 0.638205 0.05776400000000001 1.0000\n O O14 1.0 0.27365 0.372519 0.559076 1.0000\n O O15 1.0 0.305449 0.096094 0.637322 1.0000\n O O16 1.0 0.336691 0.845531 0.894723 1.0000\n O O17 1.0 0.370778 0.46238 0.239125 1.0000\n O O18 1.0 0.360205 0.184137 0.135402 1.0000\n O O19 1.0 0.399455 0.39599199999999996 0.824342 1.0000\n O O20 1.0 0.411246 0.890757 0.414139 1.0000\n O O21 1.0 0.39639799999999986 0.613562 0.628548 1.0000\n O O22 1.0 0.453854 0.7909149999999999 0.148006 1.0000\n O O23 1.0 0.545813 0.279069 0.342165 1.0000\n O O24 1.0 0.858268 0.313278 0.841325 1.0000\n O O25 1.0 0.594299 0.362864 0.074097 1.0000\n O O26 1.0 0.607016 0.901431 0.676778 1.0000\n O O27 1.0 0.901856 0.09647 0.194239 1.0000\n O O28 1.0 0.653746 0.958864 0.256485 1.0000\n O O29 1.0 0.643541 0.360376 0.582905 1.0000\n O O30 1.0 0.687013 0.579623 0.867549 1.0000\n O O31 1.0 0.72128 0.862803 0.941007 1.0000\n O O32 1.0 0.77294 0.129329 0.4525159999999999 1.0000\n O O33 1.0 0.819397 0.401995 0.350773 1.0000\n O O34 1.0 0.841966 0.664143 0.109356 1.0000\n O O35 1.0 0.8605489999999999 0.032138 0.757418 1.0000\n O O36 1.0 0.6078929999999999 0.124377 0.867952 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe4P12O36F\n_chemical_formula_sum \"Mg1 Fe4 P12 O36 F1\"\n_cell_length_a 8.59775702\n_cell_length_b 8.67828602\n_cell_length_c 8.84301149\n_cell_angle_alpha 89.70753084\n_cell_angle_beta 90.84395481\n_cell_angle_gamma 90.52704608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4920089999999999 0.517829 0.454142 1.0000\n Fe Fe1 1.0 0.882375 0.6395769999999998 0.350005 1.0000\n Fe Fe2 1.0 0.63375 0.355135 0.852446 1.0000\n Fe Fe3 1.0 0.363552 0.866868 0.652386 1.0000\n Fe Fe4 1.0 0.126813 0.141916 0.150664 1.0000\n P P1 1.0 0.6855169999999998 0.9827349999999999 0.805379 1.0000\n P P2 1.0 0.713193 0.300133 0.43672 1.0000\n P P3 1.0 0.795914 0.691518 0.9483489999999999 1.0000\n P P4 1.0 0.823693 0.007709 0.320093 1.0000\n P P5 1.0 0.028749 0.672094 0.693551 1.0000\n P P6 1.0 0.18920999999999996 0.51604 0.188417 1.0000\n P P7 1.0 0.19772 0.196609 0.551264 1.0000\n P P8 1.0 0.293717 0.814412 0.053041 1.0000\n P P9 1.0 0.308506 0.482137 0.704892 1.0000\n P P10 1.0 0.46862699999999996 0.312112 0.178565 1.0000\n P P11 1.0 0.528705 0.8305779999999999 0.309268 1.0000\n P P12 1.0 0.963619 0.179991 0.805282 1.0000\n O O1 1.0 0.61532 0.684849 0.36018 1.0000\n O O2 1.0 0.951585 0.71498 0.851983 1.0000\n O O3 1.0 0.903921 0.877209 0.394674 1.0000\n O O4 1.0 0.9115969999999998 0.603506 0.586724 1.0000\n O O5 1.0 0.03982 0.221815 0.645751 1.0000\n O O6 1.0 0.11176499999999999 0.37640999999999997 0.12066400000000001 1.0000\n O O7 1.0 0.083066 0.136884 0.9229570000000001 1.0000\n O O8 1.0 0.126475 0.59305 0.324185 1.0000\n O O9 1.0 0.129976 0.80248 0.644779 1.0000\n O O10 1.0 0.14414199999999996 0.531453 0.760691 1.0000\n O O11 1.0 0.153755 0.174397 0.388159 1.0000\n O O12 1.0 0.184977 0.918712 0.137083 1.0000\n O O13 1.0 0.224626 0.638205 0.05776400000000001 1.0000\n O O14 1.0 0.27365 0.372519 0.559076 1.0000\n O O15 1.0 0.305449 0.096094 0.637322 1.0000\n O O16 1.0 0.336691 0.845531 0.894723 1.0000\n O O17 1.0 0.370778 0.46238 0.239125 1.0000\n O O18 1.0 0.360205 0.184137 0.135402 1.0000\n O O19 1.0 0.399455 0.39599199999999996 0.824342 1.0000\n O O20 1.0 0.411246 0.890757 0.414139 1.0000\n O O21 1.0 0.39639799999999986 0.613562 0.628548 1.0000\n O O22 1.0 0.453854 0.7909149999999999 0.148006 1.0000\n O O23 1.0 0.545813 0.279069 0.342165 1.0000\n O O24 1.0 0.858268 0.313278 0.841325 1.0000\n O O25 1.0 0.594299 0.362864 0.074097 1.0000\n O O26 1.0 0.607016 0.901431 0.676778 1.0000\n O O27 1.0 0.901856 0.09647 0.194239 1.0000\n O O28 1.0 0.653746 0.958864 0.256485 1.0000\n O O29 1.0 0.643541 0.360376 0.582905 1.0000\n O O30 1.0 0.687013 0.579623 0.867549 1.0000\n O O31 1.0 0.72128 0.862803 0.941007 1.0000\n O O32 1.0 0.77294 0.129329 0.4525159999999999 1.0000\n O O33 1.0 0.819397 0.401995 0.350773 1.0000\n O O34 1.0 0.841966 0.664143 0.109356 1.0000\n O O35 1.0 0.8605489999999999 0.032138 0.757418 1.0000\n O O36 1.0 0.6078929999999999 0.124377 0.867952 1.0000\n F F1 1.0 0.41278315300000007 0.7916870020000002 0.2874239 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34b53dba-0de3-484c-9f56-bdd302e44b29", "mp_id": "mp-1226598", "action_prompt": "Insert a Ce atom in the line between atoms at indices 9 and 6, and the inserted atom must be 3.24 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CeTh3O8\n_chemical_formula_sum \"Ce1 Th3 O8\"\n_cell_length_a 13.02289748\n_cell_length_b 13.02289748\n_cell_length_c 13.02289643\n_cell_angle_alpha 17.38526101000004\n_cell_angle_beta 17.38526101\n_cell_angle_gamma 17.385260550000027\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Th Th1 1.0 0.2512677999999999 0.25126780000000015 0.2512678 1.0000\n Th Th2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Th Th3 1.0 0.7487321999999997 0.7487322000000006 0.7487321999999998 1.0000\n O O1 1.0 0.81214869 0.8121486900000001 0.8121486899999999 1.0000\n O O2 1.0 0.06091372999999998 0.06091373 0.06091373 1.0000\n O O3 1.0 0.31364217999999994 0.31364218000000016 0.3136421799999999 1.0000\n O O4 1.0 0.5633482199999996 0.5633482200000003 0.56334822 1.0000\n O O5 1.0 0.43665178 0.43665177999999993 0.43665177999999993 1.0000\n O O6 1.0 0.6863578199999991 0.6863578200000006 0.6863578199999999 1.0000\n O O7 1.0 0.9390862699999994 0.9390862700000006 0.93908627 1.0000\n O O8 1.0 0.18785130999999994 0.18785131 0.18785131 1.0000\n", "output": "data_image0\n_chemical_formula_structural CeTh3O8Ce\n_chemical_formula_sum \"Ce2 Th3 O8\"\n_cell_length_a 13.02289748\n_cell_length_b 13.02289748\n_cell_length_c 13.02289643\n_cell_angle_alpha 17.38526101000004\n_cell_angle_beta 17.38526101\n_cell_angle_gamma 17.385260550000027\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Th Th1 1.0 0.2512677999999999 0.25126780000000015 0.2512678 1.0000\n Th Th2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Th Th3 1.0 0.7487321999999997 0.7487322000000006 0.7487321999999998 1.0000\n O O1 1.0 0.81214869 0.8121486900000001 0.8121486899999999 1.0000\n O O2 1.0 0.06091372999999998 0.06091373 0.06091373 1.0000\n O O3 1.0 0.31364217999999994 0.31364218000000016 0.3136421799999999 1.0000\n O O4 1.0 0.5633482199999996 0.5633482200000003 0.56334822 1.0000\n O O5 1.0 0.43665178 0.43665177999999993 0.43665177999999993 1.0000\n O O6 1.0 0.6863578199999991 0.6863578200000006 0.6863578199999999 1.0000\n O O7 1.0 0.9390862699999994 0.9390862700000006 0.93908627 1.0000\n O O8 1.0 0.18785130999999994 0.18785131 0.18785131 1.0000\n Ce Ce2 1.0 0.6021240853599995 0.6021240853600003 0.60212408536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0367abc2-1f47-4a6c-b4da-28dab5a22de2", "mp_id": "mp-1180291", "action_prompt": "Insert a Np atom in the line between atoms at indices 14 and 11, and the inserted atom must be 5.09 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnFe2P2O18\n_chemical_formula_sum \"Mn1 Fe2 P2 O18\"\n_cell_length_a 5.325432\n_cell_length_b 7.22015907\n_cell_length_c 10.10152247\n_cell_angle_alpha 96.54352773\n_cell_angle_beta 99.75977914\n_cell_angle_gamma 110.21982185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.491176 0.40681100000000003 0.177512 1.0000\n P P2 1.0 0.508824 0.593189 0.822488 1.0000\n O O1 1.0 0.565031 0.391312 0.328104 1.0000\n O O2 1.0 0.434969 0.608688 0.671896 1.0000\n O O3 1.0 0.752617 0.507927 0.127869 1.0000\n O O4 1.0 0.24738300000000002 0.492073 0.8721310000000001 1.0000\n O O5 1.0 0.359896 0.183717 0.09257700000000002 1.0000\n O O6 1.0 0.640104 0.816283 0.907423 1.0000\n O O7 1.0 0.298002 0.521894 0.156128 1.0000\n O O8 1.0 0.7019980000000002 0.47810600000000014 0.8438720000000001 1.0000\n O O9 1.0 0.00030200000000009803 0.9392630000000002 0.17040600000000003 1.0000\n O O10 1.0 0.9996979999999999 0.06073699999999998 0.8295939999999999 1.0000\n O O11 1.0 0.306717 0.151695 0.539438 1.0000\n O O12 1.0 0.693283 0.848305 0.460562 1.0000\n O O13 1.0 0.19587299999999996 0.487764 0.421465 1.0000\n O O14 1.0 0.804127 0.512236 0.578535 1.0000\n O O15 1.0 0.6284959999999999 0.8975260000000002 0.35083000000000003 1.0000\n O O16 1.0 0.37150399999999995 0.10247399999999995 0.64917 1.0000\n O O17 1.0 0.13412800000000002 0.8010180000000002 0.008491 1.0000\n O O18 1.0 0.865872 0.198982 0.991509 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnFe2P2O18Np\n_chemical_formula_sum \"Mn1 Fe2 P2 O18 Np1\"\n_cell_length_a 5.325432\n_cell_length_b 7.22015907\n_cell_length_c 10.10152247\n_cell_angle_alpha 96.54352773\n_cell_angle_beta 99.75977914\n_cell_angle_gamma 110.21982185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.491176 0.40681100000000003 0.177512 1.0000\n P P2 1.0 0.508824 0.593189 0.822488 1.0000\n O O1 1.0 0.565031 0.391312 0.328104 1.0000\n O O2 1.0 0.434969 0.608688 0.671896 1.0000\n O O3 1.0 0.752617 0.507927 0.127869 1.0000\n O O4 1.0 0.24738300000000002 0.492073 0.8721310000000001 1.0000\n O O5 1.0 0.359896 0.183717 0.09257700000000002 1.0000\n O O6 1.0 0.640104 0.816283 0.907423 1.0000\n O O7 1.0 0.298002 0.521894 0.156128 1.0000\n O O8 1.0 0.7019980000000002 0.47810600000000014 0.8438720000000001 1.0000\n O O9 1.0 0.00030200000000009803 0.9392630000000002 0.17040600000000003 1.0000\n O O10 1.0 0.9996979999999999 0.06073699999999998 0.8295939999999999 1.0000\n O O11 1.0 0.306717 0.151695 0.539438 1.0000\n O O12 1.0 0.693283 0.848305 0.460562 1.0000\n O O13 1.0 0.19587299999999996 0.487764 0.421465 1.0000\n O O14 1.0 0.804127 0.512236 0.578535 1.0000\n O O15 1.0 0.6284959999999999 0.8975260000000002 0.35083000000000003 1.0000\n O O16 1.0 0.37150399999999995 0.10247399999999995 0.64917 1.0000\n O O17 1.0 0.13412800000000002 0.8010180000000002 0.008491 1.0000\n O O18 1.0 0.865872 0.198982 0.991509 1.0000\n Np Np1 1.0 0.591310928 0.3291303739999999 0.43763678800000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0717d36-4963-445a-9a84-d595cba27790", "mp_id": "mp-1096906", "action_prompt": "Insert a K atom in the line between atoms at indices 30 and 41, and the inserted atom must be 3.31 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr16N32\n_chemical_formula_sum \"Cr16 N32\"\n_cell_length_a 8.26778468\n_cell_length_b 12.517896580000002\n_cell_length_c 12.51789676\n_cell_angle_alpha 72.56061355\n_cell_angle_beta 80.63089274\n_cell_angle_gamma 80.63089116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.302255 0.600765 0.374903 1.0000\n Cr Cr2 1.0 0.30225500000000005 0.37490299999999993 0.600765 1.0000\n Cr Cr3 1.0 0.697745 0.39923500000000006 0.625097 1.0000\n Cr Cr4 1.0 0.697745 0.625097 0.399235 1.0000\n Cr Cr5 1.0 0.097402 0.761448 0.534358 1.0000\n Cr Cr6 1.0 0.09740200000000003 0.534358 0.761448 1.0000\n Cr Cr7 1.0 0.902598 0.238552 0.46564199999999994 1.0000\n Cr Cr8 1.0 0.9025980000000001 0.46564199999999983 0.238552 1.0000\n Cr Cr9 1.0 0.6239250000000002 0.36251199999999983 0.138302 1.0000\n Cr Cr10 1.0 0.6239250000000001 0.138302 0.36251199999999995 1.0000\n Cr Cr11 1.0 0.376075 0.637488 0.861698 1.0000\n Cr Cr12 1.0 0.3760749999999999 0.861698 0.637488 1.0000\n Cr Cr13 1.0 0.27253200000000005 0.5427829999999999 0.135589 1.0000\n Cr Cr14 1.0 0.272532 0.135589 0.542783 1.0000\n Cr Cr15 1.0 0.727468 0.457217 0.864411 1.0000\n Cr Cr16 1.0 0.7274680000000004 0.864411 0.457217 1.0000\n N N1 1.0 0.17547500000000013 0.703889 0.4251119999999999 1.0000\n N N2 1.0 0.17547500000000005 0.42511199999999993 0.7038889999999999 1.0000\n N N3 1.0 0.824525 0.296111 0.574888 1.0000\n N N4 1.0 0.8245249999999998 0.574888 0.296111 1.0000\n N N5 1.0 0.27592000000000005 0.60847 0.238348 1.0000\n N N6 1.0 0.27592 0.23834799999999998 0.60847 1.0000\n N N7 1.0 0.72408 0.39152999999999993 0.761652 1.0000\n N N8 1.0 0.7240800000000001 0.7616519999999997 0.39153 1.0000\n N N9 1.0 0.9195520000000001 0.852185 0.498975 1.0000\n N N10 1.0 0.919552 0.498975 0.852185 1.0000\n N N11 1.0 0.08044799999999992 0.147815 0.501025 1.0000\n N N12 1.0 0.08044799999999998 0.501025 0.147815 1.0000\n N N13 1.0 0.5000000000000001 0.6278719999999998 0.37212799999999996 1.0000\n N N14 1.0 0.4999999999999999 0.37212799999999996 0.627872 1.0000\n N N15 1.0 0.4252139999999999 0.4292759999999998 0.154517 1.0000\n N N16 1.0 0.425214 0.15451699999999996 0.429276 1.0000\n N N17 1.0 0.5747860000000001 0.570724 0.845483 1.0000\n N N18 1.0 0.5747859999999999 0.845483 0.570724 1.0000\n N N19 1.0 0.24900000000000005 0.8269869999999998 0.559822 1.0000\n N N20 1.0 0.24899999999999994 0.559822 0.826987 1.0000\n N N21 1.0 0.7510000000000001 0.17301299999999994 0.440178 1.0000\n N N22 1.0 0.751 0.4401779999999999 0.173013 1.0000\n N N23 1.0 0.27739899999999995 0.471216 0.471216 1.0000\n N N24 1.0 0.7226010000000006 0.528784 0.528784 1.0000\n N N25 1.0 0.6791319999999998 0.3683779999999999 0.997481 1.0000\n N N26 1.0 0.6791320000000006 0.9974809999999998 0.368378 1.0000\n N N27 1.0 0.320868 0.6316219999999999 0.002519 1.0000\n N N28 1.0 0.320868 0.0025190000000000043 0.631622 1.0000\n N N29 1.0 0.05214900000000003 0.6539549999999998 0.653955 1.0000\n N N30 1.0 0.9478510000000006 0.3460449999999999 0.34604499999999994 1.0000\n N N31 1.0 0.638739 0.22612299999999994 0.226123 1.0000\n N N32 1.0 0.361261 0.773877 0.773877 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr16N32K\n_chemical_formula_sum \"Cr16 N32 K1\"\n_cell_length_a 8.26778468\n_cell_length_b 12.517896580000002\n_cell_length_c 12.51789676\n_cell_angle_alpha 72.56061355\n_cell_angle_beta 80.63089274\n_cell_angle_gamma 80.63089116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.302255 0.600765 0.374903 1.0000\n Cr Cr2 1.0 0.30225500000000005 0.37490299999999993 0.600765 1.0000\n Cr Cr3 1.0 0.697745 0.39923500000000006 0.625097 1.0000\n Cr Cr4 1.0 0.697745 0.625097 0.399235 1.0000\n Cr Cr5 1.0 0.097402 0.761448 0.534358 1.0000\n Cr Cr6 1.0 0.09740200000000003 0.534358 0.761448 1.0000\n Cr Cr7 1.0 0.902598 0.238552 0.46564199999999994 1.0000\n Cr Cr8 1.0 0.9025980000000001 0.46564199999999983 0.238552 1.0000\n Cr Cr9 1.0 0.6239250000000002 0.36251199999999983 0.138302 1.0000\n Cr Cr10 1.0 0.6239250000000001 0.138302 0.36251199999999995 1.0000\n Cr Cr11 1.0 0.376075 0.637488 0.861698 1.0000\n Cr Cr12 1.0 0.3760749999999999 0.861698 0.637488 1.0000\n Cr Cr13 1.0 0.27253200000000005 0.5427829999999999 0.135589 1.0000\n Cr Cr14 1.0 0.272532 0.135589 0.542783 1.0000\n Cr Cr15 1.0 0.727468 0.457217 0.864411 1.0000\n Cr Cr16 1.0 0.7274680000000004 0.864411 0.457217 1.0000\n N N1 1.0 0.17547500000000013 0.703889 0.4251119999999999 1.0000\n N N2 1.0 0.17547500000000005 0.42511199999999993 0.7038889999999999 1.0000\n N N3 1.0 0.824525 0.296111 0.574888 1.0000\n N N4 1.0 0.8245249999999998 0.574888 0.296111 1.0000\n N N5 1.0 0.27592000000000005 0.60847 0.238348 1.0000\n N N6 1.0 0.27592 0.23834799999999998 0.60847 1.0000\n N N7 1.0 0.72408 0.39152999999999993 0.761652 1.0000\n N N8 1.0 0.7240800000000001 0.7616519999999997 0.39153 1.0000\n N N9 1.0 0.9195520000000001 0.852185 0.498975 1.0000\n N N10 1.0 0.919552 0.498975 0.852185 1.0000\n N N11 1.0 0.08044799999999992 0.147815 0.501025 1.0000\n N N12 1.0 0.08044799999999998 0.501025 0.147815 1.0000\n N N13 1.0 0.5000000000000001 0.6278719999999998 0.37212799999999996 1.0000\n N N14 1.0 0.4999999999999999 0.37212799999999996 0.627872 1.0000\n N N15 1.0 0.4252139999999999 0.4292759999999998 0.154517 1.0000\n N N16 1.0 0.425214 0.15451699999999996 0.429276 1.0000\n N N17 1.0 0.5747860000000001 0.570724 0.845483 1.0000\n N N18 1.0 0.5747859999999999 0.845483 0.570724 1.0000\n N N19 1.0 0.24900000000000005 0.8269869999999998 0.559822 1.0000\n N N20 1.0 0.24899999999999994 0.559822 0.826987 1.0000\n N N21 1.0 0.7510000000000001 0.17301299999999994 0.440178 1.0000\n N N22 1.0 0.751 0.4401779999999999 0.173013 1.0000\n N N23 1.0 0.27739899999999995 0.471216 0.471216 1.0000\n N N24 1.0 0.7226010000000006 0.528784 0.528784 1.0000\n N N25 1.0 0.6791319999999998 0.3683779999999999 0.997481 1.0000\n N N26 1.0 0.6791320000000006 0.9974809999999998 0.368378 1.0000\n N N27 1.0 0.320868 0.6316219999999999 0.002519 1.0000\n N N28 1.0 0.320868 0.0025190000000000043 0.631622 1.0000\n N N29 1.0 0.05214900000000003 0.6539549999999998 0.653955 1.0000\n N N30 1.0 0.9478510000000006 0.3460449999999999 0.34604499999999994 1.0000\n N N31 1.0 0.638739 0.22612299999999994 0.226123 1.0000\n N N32 1.0 0.361261 0.773877 0.773877 1.0000\n K K1 1.0 0.5189097420000002 0.6389436449999998 0.233431709 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0214ba0-b141-4a48-b93f-f9572aea42c5", "mp_id": "mp-754319", "action_prompt": "Insert a Gd atom in the line between atoms at indices 4 and 12, and the inserted atom must be 3.86 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3NbNi4O8\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3NbNi4O8Gd\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8 Gd1\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n Gd Gd1 1.0 0.5894357830000001 0.301764445 0.714601832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef51fed3-34e8-4ed0-9b39-ee364aa31d6c", "mp_id": "mp-1195192", "action_prompt": "Insert a Cr atom in the line between atoms at indices 38 and 3, and the inserted atom must be 3.62 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3Tb3H6S6O27\n_chemical_formula_sum \"Na3 Tb3 H6 S6 O27\"\n_cell_length_a 6.980523\n_cell_length_b 6.98052253\n_cell_length_c 12.797699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4722990000000002 0.0 0.8333329999999998 1.0000\n Na Na2 1.0 0.527701 0.527701 0.49999999999999983 1.0000\n Na Na3 1.0 0.0 0.47229899999999997 0.166667 1.0000\n Tb Tb1 1.0 0.0 0.441277 0.6666669999999999 1.0000\n Tb Tb2 1.0 0.44127700000000003 0.0 0.3333329999999999 1.0000\n Tb Tb3 1.0 0.5587230000000001 0.558723 0.0 1.0000\n H H1 1.0 0.8943670000000001 0.9639339999999998 0.702776 1.0000\n H H2 1.0 0.06956800000000002 0.105633 0.369443 1.0000\n H H3 1.0 0.03606600000000002 0.930432 0.03611 1.0000\n H H4 1.0 0.10563300000000003 0.069568 0.630557 1.0000\n H H5 1.0 0.9639340000000003 0.894367 0.29722399999999993 1.0000\n H H6 1.0 0.9304320000000004 0.036066 0.96389 1.0000\n S S1 1.0 0.986148 0.44395699999999994 0.426341 1.0000\n S S2 1.0 0.4578090000000002 0.013852 0.093008 1.0000\n S S3 1.0 0.5560430000000001 0.542191 0.7596749999999998 1.0000\n S S4 1.0 0.013851999999999967 0.45780899999999997 0.9069919999999998 1.0000\n S S5 1.0 0.443957 0.9861479999999999 0.573659 1.0000\n S S6 1.0 0.542191 0.556043 0.24032499999999998 1.0000\n O O1 1.0 0.12464299999999999 0.38601699999999994 0.494611 1.0000\n O O2 1.0 0.2613730000000001 0.875357 0.161278 1.0000\n O O3 1.0 0.6139829999999998 0.7386269999999999 0.827944 1.0000\n O O4 1.0 0.8753570000000002 0.261373 0.8387219999999999 1.0000\n O O5 1.0 0.3860170000000002 0.124643 0.5053889999999999 1.0000\n O O6 1.0 0.738627 0.613983 0.17205599999999996 1.0000\n O O7 1.0 0.867698 0.513678 0.500954 1.0000\n O O8 1.0 0.645981 0.132302 0.16761999999999996 1.0000\n O O9 1.0 0.4863220000000003 0.354019 0.8342869999999999 1.0000\n O O10 1.0 0.13230200000000011 0.645981 0.83238 1.0000\n O O11 1.0 0.513678 0.867698 0.49904599999999993 1.0000\n O O12 1.0 0.354019 0.4863219999999999 0.16571299999999994 1.0000\n O O13 1.0 0.0 0.098833 0.6666669999999999 1.0000\n O O14 1.0 0.09883300000000002 0.0 0.3333329999999999 1.0000\n O O15 1.0 0.9011670000000003 0.901167 0.0 1.0000\n O O16 1.0 0.125223 0.621002 0.351423 1.0000\n O O17 1.0 0.49577799999999994 0.8747769999999999 0.01809 1.0000\n O O18 1.0 0.378998 0.504222 0.684756 1.0000\n O O19 1.0 0.8747770000000001 0.495778 0.98191 1.0000\n O O20 1.0 0.621002 0.125223 0.648577 1.0000\n O O21 1.0 0.504222 0.378998 0.315244 1.0000\n O O22 1.0 0.829145 0.246712 0.364826 1.0000\n O O23 1.0 0.417566 0.170855 0.031492 1.0000\n O O24 1.0 0.753288 0.582434 0.698159 1.0000\n O O25 1.0 0.1708550000000001 0.417566 0.968508 1.0000\n O O26 1.0 0.24671200000000001 0.829145 0.635174 1.0000\n O O27 1.0 0.582434 0.753288 0.301841 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3Tb3H6S6O27Cr\n_chemical_formula_sum \"Na3 Tb3 H6 S6 O27 Cr1\"\n_cell_length_a 6.980523\n_cell_length_b 6.98052253\n_cell_length_c 12.797699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4722990000000002 0.0 0.8333329999999998 1.0000\n Na Na2 1.0 0.527701 0.527701 0.49999999999999983 1.0000\n Na Na3 1.0 0.0 0.47229899999999997 0.166667 1.0000\n Tb Tb1 1.0 0.0 0.441277 0.6666669999999999 1.0000\n Tb Tb2 1.0 0.44127700000000003 0.0 0.3333329999999999 1.0000\n Tb Tb3 1.0 0.5587230000000001 0.558723 0.0 1.0000\n H H1 1.0 0.8943670000000001 0.9639339999999998 0.702776 1.0000\n H H2 1.0 0.06956800000000002 0.105633 0.369443 1.0000\n H H3 1.0 0.03606600000000002 0.930432 0.03611 1.0000\n H H4 1.0 0.10563300000000003 0.069568 0.630557 1.0000\n H H5 1.0 0.9639340000000003 0.894367 0.29722399999999993 1.0000\n H H6 1.0 0.9304320000000004 0.036066 0.96389 1.0000\n S S1 1.0 0.986148 0.44395699999999994 0.426341 1.0000\n S S2 1.0 0.4578090000000002 0.013852 0.093008 1.0000\n S S3 1.0 0.5560430000000001 0.542191 0.7596749999999998 1.0000\n S S4 1.0 0.013851999999999967 0.45780899999999997 0.9069919999999998 1.0000\n S S5 1.0 0.443957 0.9861479999999999 0.573659 1.0000\n S S6 1.0 0.542191 0.556043 0.24032499999999998 1.0000\n O O1 1.0 0.12464299999999999 0.38601699999999994 0.494611 1.0000\n O O2 1.0 0.2613730000000001 0.875357 0.161278 1.0000\n O O3 1.0 0.6139829999999998 0.7386269999999999 0.827944 1.0000\n O O4 1.0 0.8753570000000002 0.261373 0.8387219999999999 1.0000\n O O5 1.0 0.3860170000000002 0.124643 0.5053889999999999 1.0000\n O O6 1.0 0.738627 0.613983 0.17205599999999996 1.0000\n O O7 1.0 0.867698 0.513678 0.500954 1.0000\n O O8 1.0 0.645981 0.132302 0.16761999999999996 1.0000\n O O9 1.0 0.4863220000000003 0.354019 0.8342869999999999 1.0000\n O O10 1.0 0.13230200000000011 0.645981 0.83238 1.0000\n O O11 1.0 0.513678 0.867698 0.49904599999999993 1.0000\n O O12 1.0 0.354019 0.4863219999999999 0.16571299999999994 1.0000\n O O13 1.0 0.0 0.098833 0.6666669999999999 1.0000\n O O14 1.0 0.09883300000000002 0.0 0.3333329999999999 1.0000\n O O15 1.0 0.9011670000000003 0.901167 0.0 1.0000\n O O16 1.0 0.125223 0.621002 0.351423 1.0000\n O O17 1.0 0.49577799999999994 0.8747769999999999 0.01809 1.0000\n O O18 1.0 0.378998 0.504222 0.684756 1.0000\n O O19 1.0 0.8747770000000001 0.495778 0.98191 1.0000\n O O20 1.0 0.621002 0.125223 0.648577 1.0000\n O O21 1.0 0.504222 0.378998 0.315244 1.0000\n O O22 1.0 0.829145 0.246712 0.364826 1.0000\n O O23 1.0 0.417566 0.170855 0.031492 1.0000\n O O24 1.0 0.753288 0.582434 0.698159 1.0000\n O O25 1.0 0.1708550000000001 0.417566 0.968508 1.0000\n O O26 1.0 0.24671200000000001 0.829145 0.635174 1.0000\n O O27 1.0 0.582434 0.753288 0.301841 1.0000\n Cr Cr1 1.0 0.192612804 0.41748642199999997 0.5324234139999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9effbec-1bf0-4623-a4b6-764b740a0e05", "mp_id": "mp-1247343", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 24, and the inserted atom must be 0.56 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Ti4N12\n_chemical_formula_sum \"Ca10 Ti4 N12\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Ti4N12Au\n_chemical_formula_sum \"Ca10 Ti4 N12 Au1\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n Au Au1 1.0 0.86272137705 0.7337516515499999 0.48044962595000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "527be336-c651-4f4c-ab6b-c8e5a4f285e5", "mp_id": "mp-645158", "action_prompt": "Insert a Cm atom in the line between atoms at indices 10 and 8, and the inserted atom must be 1.57 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Mn4O12\n_chemical_formula_sum \"La4 Mn4 O12\"\n_cell_length_a 10.297857\n_cell_length_b 5.674393\n_cell_length_c 6.043189749999999\n_cell_angle_alpha 70.70900253\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.667733 0.02842100000000002 0.49811 1.0000\n La La2 1.0 0.167733 0.971579 0.00189 1.0000\n La La3 1.0 0.832267 0.02842099999999996 0.9981100000000002 1.0000\n La La4 1.0 0.332267 0.971579 0.50189 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.373505 0.225313 0.065524 1.0000\n O O2 1.0 0.141447 0.741102 0.41998 1.0000\n O O3 1.0 0.005682 0.167492 0.147767 1.0000\n O O4 1.0 0.626495 0.774687 0.934476 1.0000\n O O5 1.0 0.8585530000000001 0.25889799999999996 0.58002 1.0000\n O O6 1.0 0.505682 0.8325080000000001 0.3522330000000001 1.0000\n O O7 1.0 0.126495 0.225313 0.565524 1.0000\n O O8 1.0 0.358553 0.741102 0.9199799999999999 1.0000\n O O9 1.0 0.994318 0.8325080000000001 0.852233 1.0000\n O O10 1.0 0.494318 0.167492 0.647767 1.0000\n O O11 1.0 0.873505 0.774687 0.434476 1.0000\n O O12 1.0 0.641447 0.258898 0.08002 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Mn4O12Cm\n_chemical_formula_sum \"La4 Mn4 O12 Cm1\"\n_cell_length_a 10.297857\n_cell_length_b 5.674393\n_cell_length_c 6.043189749999999\n_cell_angle_alpha 70.70900253\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.667733 0.02842100000000002 0.49811 1.0000\n La La2 1.0 0.167733 0.971579 0.00189 1.0000\n La La3 1.0 0.832267 0.02842099999999996 0.9981100000000002 1.0000\n La La4 1.0 0.332267 0.971579 0.50189 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.373505 0.225313 0.065524 1.0000\n O O2 1.0 0.141447 0.741102 0.41998 1.0000\n O O3 1.0 0.005682 0.167492 0.147767 1.0000\n O O4 1.0 0.626495 0.774687 0.934476 1.0000\n O O5 1.0 0.8585530000000001 0.25889799999999996 0.58002 1.0000\n O O6 1.0 0.505682 0.8325080000000001 0.3522330000000001 1.0000\n O O7 1.0 0.126495 0.225313 0.565524 1.0000\n O O8 1.0 0.358553 0.741102 0.9199799999999999 1.0000\n O O9 1.0 0.994318 0.8325080000000001 0.852233 1.0000\n O O10 1.0 0.494318 0.167492 0.647767 1.0000\n O O11 1.0 0.873505 0.774687 0.434476 1.0000\n O O12 1.0 0.641447 0.258898 0.08002 1.0000\n Cm Cm1 1.0 0.15722507599999996 0.191314252 0.11388288400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb8b894e-8d08-4ab0-b973-1f2987d85d0e", "mp_id": "mp-1226695", "action_prompt": "Insert a Zr atom in the line between atoms at indices 36 and 32, and the inserted atom must be 1.61 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2H30Br4N12O4\n_chemical_formula_sum \"Co2 H30 Br4 N12 O4\"\n_cell_length_a 6.9257375\n_cell_length_b 6.84391893\n_cell_length_c 11.04345546\n_cell_angle_alpha 86.0682391\n_cell_angle_beta 85.75641914\n_cell_angle_gamma 80.75787772\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7000691200000001 0.29434917 0.7501352699999998 1.0000\n Co Co2 1.0 0.29993088 0.70565083 0.24986472999999995 1.0000\n H H1 1.0 0.5694045200000003 0.97870978 0.70893539 1.0000\n H H2 1.0 0.008239529999999997 0.4107323 0.80739815 1.0000\n H H3 1.0 0.43059548 0.021290220000000016 0.29106460999999995 1.0000\n H H4 1.0 0.99176047 0.5892677 0.19260185 1.0000\n H H5 1.0 0.53040666 0.2807309900000001 0.9596549199999997 1.0000\n H H6 1.0 0.71308018 0.46509909000000005 0.54146952 1.0000\n H H7 1.0 0.46959333999999997 0.7192690100000002 0.04034508 1.0000\n H H8 1.0 0.28691981999999994 0.5349009100000001 0.45853048 1.0000\n H H9 1.0 0.40755251000000003 0.17692568000000003 0.6833431599999998 1.0000\n H H10 1.0 0.82321953 0.5930637100000002 0.8070216199999998 1.0000\n H H11 1.0 0.59244749 0.8230743199999999 0.31665684 1.0000\n H H12 1.0 0.17678046999999997 0.4069362900000001 0.19297838 1.0000\n H H13 1.0 0.72230907 0.39261424 0.9646399 1.0000\n H H14 1.0 0.61447816 0.26342223 0.53345204 1.0000\n H H15 1.0 0.27769093 0.60738576 0.0353601 1.0000\n H H16 1.0 0.38552184 0.73657777 0.4665479599999999 1.0000\n H H17 1.0 0.43596462 0.08706129000000001 0.82361313 1.0000\n H H18 1.0 0.941152 0.52982312 0.6773321299999999 1.0000\n H H19 1.0 0.5640353800000001 0.9129387100000004 0.17638686999999997 1.0000\n H H20 1.0 0.058847999999999984 0.47017688 0.32266787 1.0000\n H H21 1.0 0.74933057 0.14946601000000007 0.9664387199999999 1.0000\n H H22 1.0 0.85335518 0.24867938 0.53612733 1.0000\n H H23 1.0 0.2506694299999999 0.8505339900000003 0.03356128 1.0000\n H H24 1.0 0.14664481999999998 0.7513206200000002 0.4638726699999999 1.0000\n H H25 1.0 0.04888927999999999 0.10542825 0.72365398 1.0000\n H H26 1.0 0.95111072 0.89457175 0.27634602 1.0000\n H H27 1.0 0.89420827 0.9714317500000005 0.6810662399999999 1.0000\n H H28 1.0 0.10579172999999999 0.02856825 0.31893376 1.0000\n H H29 1.0 0.9246453500000004 0.9822027100000003 0.8278130099999997 1.0000\n H H30 1.0 0.07535465 0.01779729000000001 0.17218699 1.0000\n Br Br1 1.0 0.77896147 0.8092455100000002 0.5135005299999998 1.0000\n Br Br2 1.0 0.18203502 0.22109283000000013 0.9833799999999999 1.0000\n Br Br3 1.0 0.22103852999999998 0.19075449 0.48649947 1.0000\n Br Br4 1.0 0.81796498 0.7789071700000002 0.01662 1.0000\n N N1 1.0 0.49235143000000037 0.51285356 0.7500419299999997 1.0000\n N N2 1.0 0.5076485700000003 0.4871464400000002 0.24995806999999995 1.0000\n N N3 1.0 0.51047019 0.11261631000000001 0.74201472 1.0000\n N N4 1.0 0.8905099100000001 0.47458734000000014 0.7596797299999999 1.0000\n N N5 1.0 0.48952981 0.8873836900000001 0.25798527999999993 1.0000\n N N6 1.0 0.10949009000000001 0.52541266 0.24032027 1.0000\n N N7 1.0 0.67405664 0.27726918000000006 0.9284094799999998 1.0000\n N N8 1.0 0.72200481 0.31914223 0.5720329999999999 1.0000\n N N9 1.0 0.32594335999999996 0.7227308200000001 0.07159052 1.0000\n N N10 1.0 0.27799519 0.68085777 0.427967 1.0000\n N N11 1.0 0.91557517 0.06386453000000006 0.7465897199999999 1.0000\n N N12 1.0 0.08442482999999996 0.9361354700000002 0.25341028 1.0000\n O O1 1.0 0.49635663000000013 0.6521808000000002 0.8160380199999999 1.0000\n O O2 1.0 0.35466053 0.51499339 0.6837207699999999 1.0000\n O O3 1.0 0.50364337 0.3478192 0.18396198 1.0000\n O O4 1.0 0.64533947 0.48500661000000006 0.31627923 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2H30Br4N12O4Zr\n_chemical_formula_sum \"Co2 H30 Br4 N12 O4 Zr1\"\n_cell_length_a 6.9257375\n_cell_length_b 6.84391893\n_cell_length_c 11.04345546\n_cell_angle_alpha 86.0682391\n_cell_angle_beta 85.75641914\n_cell_angle_gamma 80.75787772\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7000691200000001 0.29434917 0.7501352699999998 1.0000\n Co Co2 1.0 0.29993088 0.70565083 0.24986472999999995 1.0000\n H H1 1.0 0.5694045200000003 0.97870978 0.70893539 1.0000\n H H2 1.0 0.008239529999999997 0.4107323 0.80739815 1.0000\n H H3 1.0 0.43059548 0.021290220000000016 0.29106460999999995 1.0000\n H H4 1.0 0.99176047 0.5892677 0.19260185 1.0000\n H H5 1.0 0.53040666 0.2807309900000001 0.9596549199999997 1.0000\n H H6 1.0 0.71308018 0.46509909000000005 0.54146952 1.0000\n H H7 1.0 0.46959333999999997 0.7192690100000002 0.04034508 1.0000\n H H8 1.0 0.28691981999999994 0.5349009100000001 0.45853048 1.0000\n H H9 1.0 0.40755251000000003 0.17692568000000003 0.6833431599999998 1.0000\n H H10 1.0 0.82321953 0.5930637100000002 0.8070216199999998 1.0000\n H H11 1.0 0.59244749 0.8230743199999999 0.31665684 1.0000\n H H12 1.0 0.17678046999999997 0.4069362900000001 0.19297838 1.0000\n H H13 1.0 0.72230907 0.39261424 0.9646399 1.0000\n H H14 1.0 0.61447816 0.26342223 0.53345204 1.0000\n H H15 1.0 0.27769093 0.60738576 0.0353601 1.0000\n H H16 1.0 0.38552184 0.73657777 0.4665479599999999 1.0000\n H H17 1.0 0.43596462 0.08706129000000001 0.82361313 1.0000\n H H18 1.0 0.941152 0.52982312 0.6773321299999999 1.0000\n H H19 1.0 0.5640353800000001 0.9129387100000004 0.17638686999999997 1.0000\n H H20 1.0 0.058847999999999984 0.47017688 0.32266787 1.0000\n H H21 1.0 0.74933057 0.14946601000000007 0.9664387199999999 1.0000\n H H22 1.0 0.85335518 0.24867938 0.53612733 1.0000\n H H23 1.0 0.2506694299999999 0.8505339900000003 0.03356128 1.0000\n H H24 1.0 0.14664481999999998 0.7513206200000002 0.4638726699999999 1.0000\n H H25 1.0 0.04888927999999999 0.10542825 0.72365398 1.0000\n H H26 1.0 0.95111072 0.89457175 0.27634602 1.0000\n H H27 1.0 0.89420827 0.9714317500000005 0.6810662399999999 1.0000\n H H28 1.0 0.10579172999999999 0.02856825 0.31893376 1.0000\n H H29 1.0 0.9246453500000004 0.9822027100000003 0.8278130099999997 1.0000\n H H30 1.0 0.07535465 0.01779729000000001 0.17218699 1.0000\n Br Br1 1.0 0.77896147 0.8092455100000002 0.5135005299999998 1.0000\n Br Br2 1.0 0.18203502 0.22109283000000013 0.9833799999999999 1.0000\n Br Br3 1.0 0.22103852999999998 0.19075449 0.48649947 1.0000\n Br Br4 1.0 0.81796498 0.7789071700000002 0.01662 1.0000\n N N1 1.0 0.49235143000000037 0.51285356 0.7500419299999997 1.0000\n N N2 1.0 0.5076485700000003 0.4871464400000002 0.24995806999999995 1.0000\n N N3 1.0 0.51047019 0.11261631000000001 0.74201472 1.0000\n N N4 1.0 0.8905099100000001 0.47458734000000014 0.7596797299999999 1.0000\n N N5 1.0 0.48952981 0.8873836900000001 0.25798527999999993 1.0000\n N N6 1.0 0.10949009000000001 0.52541266 0.24032027 1.0000\n N N7 1.0 0.67405664 0.27726918000000006 0.9284094799999998 1.0000\n N N8 1.0 0.72200481 0.31914223 0.5720329999999999 1.0000\n N N9 1.0 0.32594335999999996 0.7227308200000001 0.07159052 1.0000\n N N10 1.0 0.27799519 0.68085777 0.427967 1.0000\n N N11 1.0 0.91557517 0.06386453000000006 0.7465897199999999 1.0000\n N N12 1.0 0.08442482999999996 0.9361354700000002 0.25341028 1.0000\n O O1 1.0 0.49635663000000013 0.6521808000000002 0.8160380199999999 1.0000\n O O2 1.0 0.35466053 0.51499339 0.6837207699999999 1.0000\n O O3 1.0 0.50364337 0.3478192 0.18396198 1.0000\n O O4 1.0 0.64533947 0.48500661000000006 0.31627923 1.0000\n Zr Zr1 1.0 0.6124410367600002 0.6370417870500001 0.6509310833999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "537336a0-b310-469f-adbe-37cacdaa61fa", "mp_id": "mp-1028731", "action_prompt": "Insert a Yb atom in the line between atoms at indices 1 and 10, and the inserted atom must be 0.99 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2W4Se6\n_chemical_formula_sum \"Te2 W4 Se6\"\n_cell_length_a 3.38041365\n_cell_length_b 3.3804136500000004\n_cell_length_c 38.560445\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999322999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.7065999999999999 1.0000\n Te Te2 1.0 0.3333330000000001 0.666667 0.608476 1.0000\n W W1 1.0 0.3333330000000001 0.666667 0.09392399999999997 1.0000\n W W2 1.0 0.3333330000000001 0.666667 0.469645 1.0000\n W W3 1.0 0.666667 0.333333 0.281795 1.0000\n W W4 1.0 0.666667 0.333333 0.657537 1.0000\n Se Se1 1.0 0.3333330000000001 0.666667 0.324934 1.0000\n Se Se2 1.0 0.666667 0.333333 0.0508 1.0000\n Se Se3 1.0 0.666667 0.333333 0.42653099999999994 1.0000\n Se Se4 1.0 0.666667 0.333333 0.137055 1.0000\n Se Se5 1.0 0.666667 0.333333 0.512788 1.0000\n Se Se6 1.0 0.3333330000000001 0.666667 0.23866199999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2W4Se6Yb\n_chemical_formula_sum \"Te2 W4 Se6 Yb1\"\n_cell_length_a 3.38041365\n_cell_length_b 3.3804136500000004\n_cell_length_c 38.560445\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999322999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.7065999999999999 1.0000\n Te Te2 1.0 0.3333330000000001 0.666667 0.608476 1.0000\n W W1 1.0 0.3333330000000001 0.666667 0.09392399999999997 1.0000\n W W2 1.0 0.3333330000000001 0.666667 0.469645 1.0000\n W W3 1.0 0.666667 0.333333 0.281795 1.0000\n W W4 1.0 0.666667 0.333333 0.657537 1.0000\n Se Se1 1.0 0.3333330000000001 0.666667 0.324934 1.0000\n Se Se2 1.0 0.666667 0.333333 0.0508 1.0000\n Se Se3 1.0 0.666667 0.333333 0.42653099999999994 1.0000\n Se Se4 1.0 0.666667 0.333333 0.137055 1.0000\n Se Se5 1.0 0.666667 0.333333 0.512788 1.0000\n Se Se6 1.0 0.3333330000000001 0.666667 0.23866199999999999 1.0000\n Yb Yb1 1.0 0.41266649200000005 0.587333508 0.5857022559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59ce3398-3d6a-42aa-876f-87ef20d97d66", "mp_id": "mp-1239127", "action_prompt": "Insert a As atom in the line between atoms at indices 10 and 3, and the inserted atom must be 3.74 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf4Cr4Cu4S16\n_chemical_formula_sum \"Hf4 Cr4 Cu4 S16\"\n_cell_length_a 6.993105\n_cell_length_b 7.607061\n_cell_length_c 10.262212\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.25 0.088363 0.009461 1.0000\n Hf Hf2 1.0 0.75 0.9116369999999997 0.990539 1.0000\n Hf Hf3 1.0 0.75 0.4116369999999998 0.509461 1.0000\n Hf Hf4 1.0 0.25 0.588363 0.490539 1.0000\n Cr Cr1 1.0 0.75 0.9894159999999996 0.290837 1.0000\n Cr Cr2 1.0 0.25 0.010583999999999994 0.709163 1.0000\n Cr Cr3 1.0 0.25 0.5105839999999998 0.7908369999999999 1.0000\n Cr Cr4 1.0 0.75 0.489416 0.209163 1.0000\n Cu Cu1 1.0 0.25 0.18212399999999992 0.396128 1.0000\n Cu Cu2 1.0 0.75 0.8178759999999997 0.603872 1.0000\n Cu Cu3 1.0 0.75 0.3178759999999998 0.896128 1.0000\n Cu Cu4 1.0 0.25 0.682124 0.10387199999999999 1.0000\n S S1 1.0 0.525454 0.09940699999999995 0.8428899999999999 1.0000\n S S2 1.0 0.474546 0.9005929999999996 0.15711 1.0000\n S S3 1.0 0.474546 0.4005929999999998 0.34289 1.0000\n S S4 1.0 0.525454 0.599407 0.65711 1.0000\n S S5 1.0 0.9745460000000001 0.599407 0.65711 1.0000\n S S6 1.0 0.025454 0.4005929999999998 0.34289 1.0000\n S S7 1.0 0.025454 0.9005929999999996 0.15711 1.0000\n S S8 1.0 0.9745460000000001 0.09940699999999995 0.8428899999999999 1.0000\n S S9 1.0 0.25 0.909514 0.48598900000000006 1.0000\n S S10 1.0 0.75 0.090486 0.514011 1.0000\n S S11 1.0 0.75 0.5904859999999998 0.985989 1.0000\n S S12 1.0 0.25 0.4095139999999998 0.014011000000000001 1.0000\n S S13 1.0 0.75 0.20929999999999993 0.133227 1.0000\n S S14 1.0 0.25 0.7907 0.866773 1.0000\n S S15 1.0 0.25 0.2907 0.633227 1.0000\n S S16 1.0 0.75 0.7092999999999997 0.366773 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf4Cr4Cu4S16As\n_chemical_formula_sum \"Hf4 Cr4 Cu4 S16 As1\"\n_cell_length_a 6.993105\n_cell_length_b 7.607061\n_cell_length_c 10.262212\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.25 0.088363 0.009461 1.0000\n Hf Hf2 1.0 0.75 0.9116369999999997 0.990539 1.0000\n Hf Hf3 1.0 0.75 0.4116369999999998 0.509461 1.0000\n Hf Hf4 1.0 0.25 0.588363 0.490539 1.0000\n Cr Cr1 1.0 0.75 0.9894159999999996 0.290837 1.0000\n Cr Cr2 1.0 0.25 0.010583999999999994 0.709163 1.0000\n Cr Cr3 1.0 0.25 0.5105839999999998 0.7908369999999999 1.0000\n Cr Cr4 1.0 0.75 0.489416 0.209163 1.0000\n Cu Cu1 1.0 0.25 0.18212399999999992 0.396128 1.0000\n Cu Cu2 1.0 0.75 0.8178759999999997 0.603872 1.0000\n Cu Cu3 1.0 0.75 0.3178759999999998 0.896128 1.0000\n Cu Cu4 1.0 0.25 0.682124 0.10387199999999999 1.0000\n S S1 1.0 0.525454 0.09940699999999995 0.8428899999999999 1.0000\n S S2 1.0 0.474546 0.9005929999999996 0.15711 1.0000\n S S3 1.0 0.474546 0.4005929999999998 0.34289 1.0000\n S S4 1.0 0.525454 0.599407 0.65711 1.0000\n S S5 1.0 0.9745460000000001 0.599407 0.65711 1.0000\n S S6 1.0 0.025454 0.4005929999999998 0.34289 1.0000\n S S7 1.0 0.025454 0.9005929999999996 0.15711 1.0000\n S S8 1.0 0.9745460000000001 0.09940699999999995 0.8428899999999999 1.0000\n S S9 1.0 0.25 0.909514 0.48598900000000006 1.0000\n S S10 1.0 0.75 0.090486 0.514011 1.0000\n S S11 1.0 0.75 0.5904859999999998 0.985989 1.0000\n S S12 1.0 0.25 0.4095139999999998 0.014011000000000001 1.0000\n S S13 1.0 0.75 0.20929999999999993 0.133227 1.0000\n S S14 1.0 0.25 0.7907 0.866773 1.0000\n S S15 1.0 0.25 0.2907 0.633227 1.0000\n S S16 1.0 0.75 0.7092999999999997 0.366773 1.0000\n As As1 1.0 0.428 0.49206962799999987 0.634928684 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cb88d47-4ac7-4044-849a-4d9e53d10e97", "mp_id": "mp-997587", "action_prompt": "Insert a Li atom in the line between atoms at indices 39 and 5, and the inserted atom must be 2.05 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural La7ScAl8O24\n_chemical_formula_sum \"La7 Sc1 Al8 O24\"\n_cell_length_a 7.570756\n_cell_length_b 7.570756\n_cell_length_c 7.570756\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.0 0.49999999999999994 0.0 1.0000\n La La3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n La La4 1.0 0.49999999999999994 0.0 0.0 1.0000\n La La5 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n La La6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La7 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.751237 0.751237 0.751237 1.0000\n Al Al2 1.0 0.751237 0.751237 0.248763 1.0000\n Al Al3 1.0 0.751237 0.248763 0.751237 1.0000\n Al Al4 1.0 0.751237 0.248763 0.248763 1.0000\n Al Al5 1.0 0.248763 0.751237 0.751237 1.0000\n Al Al6 1.0 0.248763 0.751237 0.248763 1.0000\n Al Al7 1.0 0.248763 0.248763 0.751237 1.0000\n Al Al8 1.0 0.248763 0.248763 0.248763 1.0000\n O O1 1.0 0.752443 0.0 0.752443 1.0000\n O O2 1.0 0.752443 0.0 0.247557 1.0000\n O O3 1.0 0.750184 0.49999999999999994 0.750184 1.0000\n O O4 1.0 0.750184 0.49999999999999994 0.249816 1.0000\n O O5 1.0 0.247557 0.0 0.752443 1.0000\n O O6 1.0 0.247557 0.0 0.247557 1.0000\n O O7 1.0 0.249816 0.49999999999999994 0.750184 1.0000\n O O8 1.0 0.249816 0.49999999999999994 0.249816 1.0000\n O O9 1.0 0.752443 0.752443 0.0 1.0000\n O O10 1.0 0.750184 0.750184 0.49999999999999994 1.0000\n O O11 1.0 0.752443 0.247557 0.0 1.0000\n O O12 1.0 0.750184 0.249816 0.49999999999999994 1.0000\n O O13 1.0 0.247557 0.752443 0.0 1.0000\n O O14 1.0 0.249816 0.750184 0.49999999999999994 1.0000\n O O15 1.0 0.247557 0.247557 0.0 1.0000\n O O16 1.0 0.249816 0.249816 0.49999999999999994 1.0000\n O O17 1.0 0.0 0.752443 0.752443 1.0000\n O O18 1.0 0.0 0.752443 0.247557 1.0000\n O O19 1.0 0.0 0.247557 0.752443 1.0000\n O O20 1.0 0.0 0.247557 0.247557 1.0000\n O O21 1.0 0.49999999999999994 0.750184 0.750184 1.0000\n O O22 1.0 0.49999999999999994 0.750184 0.249816 1.0000\n O O23 1.0 0.49999999999999994 0.249816 0.750184 1.0000\n O O24 1.0 0.49999999999999994 0.249816 0.249816 1.0000\n", "output": "data_image0\n_chemical_formula_structural La7ScAl8O24Li\n_chemical_formula_sum \"La7 Sc1 Al8 O24 Li1\"\n_cell_length_a 7.570756\n_cell_length_b 7.570756\n_cell_length_c 7.570756\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.0 0.49999999999999994 0.0 1.0000\n La La3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n La La4 1.0 0.49999999999999994 0.0 0.0 1.0000\n La La5 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n La La6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La7 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.751237 0.751237 0.751237 1.0000\n Al Al2 1.0 0.751237 0.751237 0.248763 1.0000\n Al Al3 1.0 0.751237 0.248763 0.751237 1.0000\n Al Al4 1.0 0.751237 0.248763 0.248763 1.0000\n Al Al5 1.0 0.248763 0.751237 0.751237 1.0000\n Al Al6 1.0 0.248763 0.751237 0.248763 1.0000\n Al Al7 1.0 0.248763 0.248763 0.751237 1.0000\n Al Al8 1.0 0.248763 0.248763 0.248763 1.0000\n O O1 1.0 0.752443 0.0 0.752443 1.0000\n O O2 1.0 0.752443 0.0 0.247557 1.0000\n O O3 1.0 0.750184 0.49999999999999994 0.750184 1.0000\n O O4 1.0 0.750184 0.49999999999999994 0.249816 1.0000\n O O5 1.0 0.247557 0.0 0.752443 1.0000\n O O6 1.0 0.247557 0.0 0.247557 1.0000\n O O7 1.0 0.249816 0.49999999999999994 0.750184 1.0000\n O O8 1.0 0.249816 0.49999999999999994 0.249816 1.0000\n O O9 1.0 0.752443 0.752443 0.0 1.0000\n O O10 1.0 0.750184 0.750184 0.49999999999999994 1.0000\n O O11 1.0 0.752443 0.247557 0.0 1.0000\n O O12 1.0 0.750184 0.249816 0.49999999999999994 1.0000\n O O13 1.0 0.247557 0.752443 0.0 1.0000\n O O14 1.0 0.249816 0.750184 0.49999999999999994 1.0000\n O O15 1.0 0.247557 0.247557 0.0 1.0000\n O O16 1.0 0.249816 0.249816 0.49999999999999994 1.0000\n O O17 1.0 0.0 0.752443 0.752443 1.0000\n O O18 1.0 0.0 0.752443 0.247557 1.0000\n O O19 1.0 0.0 0.247557 0.752443 1.0000\n O O20 1.0 0.0 0.247557 0.247557 1.0000\n O O21 1.0 0.49999999999999994 0.750184 0.750184 1.0000\n O O22 1.0 0.49999999999999994 0.750184 0.249816 1.0000\n O O23 1.0 0.49999999999999994 0.249816 0.750184 1.0000\n O O24 1.0 0.49999999999999994 0.249816 0.249816 1.0000\n Li Li1 1.0 0.49999999999999994 0.44120676000000003 0.05870675999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34458c60-1a7e-406d-b76a-334c8ceae8ea", "mp_id": "mp-23013", "action_prompt": "Insert a Sn atom in the line between atoms at indices 16 and 10, and the inserted atom must be 1.79 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Cl8O8\n_chemical_formula_sum \"U4 Cl8 O8\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Cl8O8Sn\n_chemical_formula_sum \"U4 Cl8 O8 Sn1\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n Sn Sn1 1.0 0.5367146064 0.35428902688 0.5944871451999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "926c387b-79b8-4645-bb9f-57152f788997", "mp_id": "mp-1103810", "action_prompt": "Insert a Ac atom in the line between atoms at indices 7 and 6, and the inserted atom must be 6.66 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Al2C6\n_chemical_formula_sum \"Y6 Al2 C6\"\n_cell_length_a 3.57785812\n_cell_length_b 7.05402041\n_cell_length_c 9.96492032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.99021819 0.80146896 1.0000\n Y Y2 1.0 0.49999999999999994 0.00978181 0.19853104 1.0000\n Y Y3 1.0 0.49999999999999994 0.50978181 0.80146896 1.0000\n Y Y4 1.0 0.49999999999999994 0.49021819000000005 0.19853104 1.0000\n Y Y5 1.0 0.0 0.75 0.54284765 1.0000\n Y Y6 1.0 0.0 0.25 0.45715235 1.0000\n Al Al1 1.0 0.0 0.75 0.9935096099999999 1.0000\n Al Al2 1.0 0.0 0.25 0.006490390000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9913973400000001 0.43413647000000005 1.0000\n C C2 1.0 0.49999999999999994 0.00860266 0.56586353 1.0000\n C C3 1.0 0.49999999999999994 0.50860266 0.43413647000000005 1.0000\n C C4 1.0 0.49999999999999994 0.49139734 0.56586353 1.0000\n C C5 1.0 0.0 0.75 0.79202404 1.0000\n C C6 1.0 0.0 0.25 0.20797595999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Al2C6Ac\n_chemical_formula_sum \"Y6 Al2 C6 Ac1\"\n_cell_length_a 3.57785812\n_cell_length_b 7.05402041\n_cell_length_c 9.96492032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.99021819 0.80146896 1.0000\n Y Y2 1.0 0.49999999999999994 0.00978181 0.19853104 1.0000\n Y Y3 1.0 0.49999999999999994 0.50978181 0.80146896 1.0000\n Y Y4 1.0 0.49999999999999994 0.49021819000000005 0.19853104 1.0000\n Y Y5 1.0 0.0 0.75 0.54284765 1.0000\n Y Y6 1.0 0.0 0.25 0.45715235 1.0000\n Al Al1 1.0 0.0 0.75 0.9935096099999999 1.0000\n Al Al2 1.0 0.0 0.25 0.006490390000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9913973400000001 0.43413647000000005 1.0000\n C C2 1.0 0.49999999999999994 0.00860266 0.56586353 1.0000\n C C3 1.0 0.49999999999999994 0.50860266 0.43413647000000005 1.0000\n C C4 1.0 0.49999999999999994 0.49139734 0.56586353 1.0000\n C C5 1.0 0.0 0.75 0.79202404 1.0000\n C C6 1.0 0.0 0.25 0.20797595999999996 1.0000\n Ac Ac1 1.0 0.0 0.5685 0.63522163314 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30ff3d7a-d838-4232-88e3-e03f0a1bcdfc", "mp_id": "mp-1210328", "action_prompt": "Insert a Ni atom in the line between atoms at indices 8 and 3, and the inserted atom must be 6.21 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni2P4O20\n_chemical_formula_sum \"Ni2 P4 O20\"\n_cell_length_a 9.553455\n_cell_length_b 5.181696\n_cell_length_c 8.57377695\n_cell_angle_alpha 56.20746677999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.79194 0.597169 0.670921 1.0000\n P P2 1.0 0.20805999999999997 0.40283099999999994 0.329079 1.0000\n P P3 1.0 0.2919399999999999 0.40283100000000005 0.829079 1.0000\n P P4 1.0 0.7080599999999999 0.597169 0.170921 1.0000\n O O1 1.0 0.344325 0.11231599999999994 0.836621 1.0000\n O O2 1.0 0.655675 0.8876839999999998 0.163379 1.0000\n O O3 1.0 0.844325 0.887684 0.663379 1.0000\n O O4 1.0 0.15567499999999998 0.11231600000000003 0.336621 1.0000\n O O5 1.0 0.358049 0.4045579999999999 0.993609 1.0000\n O O6 1.0 0.641951 0.595442 0.006391 1.0000\n O O7 1.0 0.8580489999999998 0.5954420000000001 0.506391 1.0000\n O O8 1.0 0.14195099999999997 0.40455800000000003 0.493609 1.0000\n O O9 1.0 0.335327 0.712832 0.652771 1.0000\n O O10 1.0 0.664673 0.287168 0.347229 1.0000\n O O11 1.0 0.8353269999999999 0.287168 0.847229 1.0000\n O O12 1.0 0.164673 0.712832 0.152771 1.0000\n O O13 1.0 0.035764 0.936313 0.795145 1.0000\n O O14 1.0 0.9642359999999999 0.06368700000000001 0.204855 1.0000\n O O15 1.0 0.5357639999999999 0.063687 0.704855 1.0000\n O O16 1.0 0.464236 0.936313 0.295145 1.0000\n O O17 1.0 0.632604 0.62518 0.639849 1.0000\n O O18 1.0 0.367396 0.37481999999999976 0.360151 1.0000\n O O19 1.0 0.13260399999999997 0.3748200000000001 0.860151 1.0000\n O O20 1.0 0.867396 0.62518 0.139849 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni2P4O20Ni\n_chemical_formula_sum \"Ni3 P4 O20\"\n_cell_length_a 9.553455\n_cell_length_b 5.181696\n_cell_length_c 8.57377695\n_cell_angle_alpha 56.20746677999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.79194 0.597169 0.670921 1.0000\n P P2 1.0 0.20805999999999997 0.40283099999999994 0.329079 1.0000\n P P3 1.0 0.2919399999999999 0.40283100000000005 0.829079 1.0000\n P P4 1.0 0.7080599999999999 0.597169 0.170921 1.0000\n O O1 1.0 0.344325 0.11231599999999994 0.836621 1.0000\n O O2 1.0 0.655675 0.8876839999999998 0.163379 1.0000\n O O3 1.0 0.844325 0.887684 0.663379 1.0000\n O O4 1.0 0.15567499999999998 0.11231600000000003 0.336621 1.0000\n O O5 1.0 0.358049 0.4045579999999999 0.993609 1.0000\n O O6 1.0 0.641951 0.595442 0.006391 1.0000\n O O7 1.0 0.8580489999999998 0.5954420000000001 0.506391 1.0000\n O O8 1.0 0.14195099999999997 0.40455800000000003 0.493609 1.0000\n O O9 1.0 0.335327 0.712832 0.652771 1.0000\n O O10 1.0 0.664673 0.287168 0.347229 1.0000\n O O11 1.0 0.8353269999999999 0.287168 0.847229 1.0000\n O O12 1.0 0.164673 0.712832 0.152771 1.0000\n O O13 1.0 0.035764 0.936313 0.795145 1.0000\n O O14 1.0 0.9642359999999999 0.06368700000000001 0.204855 1.0000\n O O15 1.0 0.5357639999999999 0.063687 0.704855 1.0000\n O O16 1.0 0.464236 0.936313 0.295145 1.0000\n O O17 1.0 0.632604 0.62518 0.639849 1.0000\n O O18 1.0 0.367396 0.37481999999999976 0.360151 1.0000\n O O19 1.0 0.13260399999999997 0.3748200000000001 0.860151 1.0000\n O O20 1.0 0.867396 0.62518 0.139849 1.0000\n Ni Ni3 1.0 0.33213167499999996 0.49737733500000003 0.3942675 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2256b0d5-0472-401d-bab8-0490b1d7ffe7", "mp_id": "mp-759150", "action_prompt": "Insert a Fm atom in the line between atoms at indices 11 and 18, and the inserted atom must be 0.71 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4O4F8\n_chemical_formula_sum \"Li4 V4 O4 F8\"\n_cell_length_a 6.62309501\n_cell_length_b 6.62309501\n_cell_length_c 5.33985558\n_cell_angle_alpha 83.85118766\n_cell_angle_beta 83.85118766\n_cell_angle_gamma 84.91793557999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.780963 0.603275 0.680344 1.0000\n Li Li2 1.0 0.6032749999999998 0.7809629999999999 0.180344 1.0000\n Li Li3 1.0 0.39672499999999994 0.21903699999999998 0.819656 1.0000\n Li Li4 1.0 0.21903700000000004 0.39672499999999994 0.319656 1.0000\n V V1 1.0 0.921555 0.078445 0.75 1.0000\n V V2 1.0 0.25571099999999986 0.7442890000000001 0.75 1.0000\n V V3 1.0 0.7442889999999996 0.255711 0.25 1.0000\n V V4 1.0 0.07844499999999997 0.921555 0.25 1.0000\n O O1 1.0 0.987273 0.805364 0.60922 1.0000\n O O2 1.0 0.8053639999999997 0.987273 0.10922 1.0000\n O O3 1.0 0.19463599999999998 0.012727000000000002 0.89078 1.0000\n O O4 1.0 0.012727 0.194636 0.39077999999999996 1.0000\n F F1 1.0 0.5353819999999996 0.710344 0.862442 1.0000\n F F2 1.0 0.8616189999999998 0.360818 0.8886769999999999 1.0000\n F F3 1.0 0.7103439999999999 0.535382 0.362442 1.0000\n F F4 1.0 0.360818 0.861619 0.38867699999999994 1.0000\n F F5 1.0 0.6391819999999997 0.13838099999999998 0.611323 1.0000\n F F6 1.0 0.28965599999999997 0.464618 0.637558 1.0000\n F F7 1.0 0.138381 0.639182 0.111323 1.0000\n F F8 1.0 0.4646179999999998 0.289656 0.137558 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4O4F8Fm\n_chemical_formula_sum \"Li4 V4 O4 F8 Fm1\"\n_cell_length_a 6.62309501\n_cell_length_b 6.62309501\n_cell_length_c 5.33985558\n_cell_angle_alpha 83.85118766\n_cell_angle_beta 83.85118766\n_cell_angle_gamma 84.91793557999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.780963 0.603275 0.680344 1.0000\n Li Li2 1.0 0.6032749999999998 0.7809629999999999 0.180344 1.0000\n Li Li3 1.0 0.39672499999999994 0.21903699999999998 0.819656 1.0000\n Li Li4 1.0 0.21903700000000004 0.39672499999999994 0.319656 1.0000\n V V1 1.0 0.921555 0.078445 0.75 1.0000\n V V2 1.0 0.25571099999999986 0.7442890000000001 0.75 1.0000\n V V3 1.0 0.7442889999999996 0.255711 0.25 1.0000\n V V4 1.0 0.07844499999999997 0.921555 0.25 1.0000\n O O1 1.0 0.987273 0.805364 0.60922 1.0000\n O O2 1.0 0.8053639999999997 0.987273 0.10922 1.0000\n O O3 1.0 0.19463599999999998 0.012727000000000002 0.89078 1.0000\n O O4 1.0 0.012727 0.194636 0.39077999999999996 1.0000\n F F1 1.0 0.5353819999999996 0.710344 0.862442 1.0000\n F F2 1.0 0.8616189999999998 0.360818 0.8886769999999999 1.0000\n F F3 1.0 0.7103439999999999 0.535382 0.362442 1.0000\n F F4 1.0 0.360818 0.861619 0.38867699999999994 1.0000\n F F5 1.0 0.6391819999999997 0.13838099999999998 0.611323 1.0000\n F F6 1.0 0.28965599999999997 0.464618 0.637558 1.0000\n F F7 1.0 0.138381 0.639182 0.111323 1.0000\n F F8 1.0 0.4646179999999998 0.289656 0.137558 1.0000\n Fm Fm1 1.0 0.039868264000000014 0.29065793599999995 0.33041728800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ffdbec4-b764-49a4-b9e5-9cfb6cc1b5db", "mp_id": "mp-1017159", "action_prompt": "Insert a Lu atom in the line between atoms at indices 1 and 7, and the inserted atom must be 8.81 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg12C2\n_chemical_formula_sum \"Rb2 Mg12 C2\"\n_cell_length_a 3.283259\n_cell_length_b 8.311256\n_cell_length_c 14.580709\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.3418740000000002 1.0000\n Rb Rb2 1.0 0.0 0.0 0.841874 1.0000\n Mg Mg1 1.0 0.0 0.3269400000000002 0.128029 1.0000\n Mg Mg2 1.0 0.0 0.67306 0.128029 1.0000\n Mg Mg3 1.0 0.0 0.0 0.28973600000000016 1.0000\n Mg Mg4 1.0 0.49999999999999983 0.833131 0.46343700000000015 1.0000\n Mg Mg5 1.0 0.49999999999999983 0.166869 0.46343700000000015 1.0000\n Mg Mg6 1.0 0.49999999999999983 0.0 0.092053 1.0000\n Mg Mg7 1.0 0.0 0.82694 0.6280290000000003 1.0000\n Mg Mg8 1.0 0.0 0.17306 0.6280290000000003 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.789736 1.0000\n Mg Mg10 1.0 0.49999999999999983 0.333131 0.963437 1.0000\n Mg Mg11 1.0 0.49999999999999983 0.666869 0.963437 1.0000\n Mg Mg12 1.0 0.49999999999999983 0.4999999999999999 0.592053 1.0000\n C C1 1.0 0.49999999999999983 0.4999999999999999 0.093404 1.0000\n C C2 1.0 0.49999999999999983 0.0 0.593404 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg12C2Lu\n_chemical_formula_sum \"Rb2 Mg12 C2 Lu1\"\n_cell_length_a 3.283259\n_cell_length_b 8.311256\n_cell_length_c 14.580709\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.3418740000000002 1.0000\n Rb Rb2 1.0 0.0 0.0 0.841874 1.0000\n Mg Mg1 1.0 0.0 0.3269400000000002 0.128029 1.0000\n Mg Mg2 1.0 0.0 0.67306 0.128029 1.0000\n Mg Mg3 1.0 0.0 0.0 0.28973600000000016 1.0000\n Mg Mg4 1.0 0.49999999999999983 0.833131 0.46343700000000015 1.0000\n Mg Mg5 1.0 0.49999999999999983 0.166869 0.46343700000000015 1.0000\n Mg Mg6 1.0 0.49999999999999983 0.0 0.092053 1.0000\n Mg Mg7 1.0 0.0 0.82694 0.6280290000000003 1.0000\n Mg Mg8 1.0 0.0 0.17306 0.6280290000000003 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.789736 1.0000\n Mg Mg10 1.0 0.49999999999999983 0.333131 0.963437 1.0000\n Mg Mg11 1.0 0.49999999999999983 0.666869 0.963437 1.0000\n Mg Mg12 1.0 0.49999999999999983 0.4999999999999999 0.592053 1.0000\n C C1 1.0 0.49999999999999983 0.4999999999999999 0.093404 1.0000\n C C2 1.0 0.49999999999999983 0.0 0.593404 1.0000\n Lu Lu1 1.0 0.3984999999999999 0.0 0.244266663 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "434d24d1-6010-42b6-85d2-fdeb586e41d9", "mp_id": "mp-2240405", "action_prompt": "Insert a Sc atom in the line between atoms at indices 2 and 8, and the inserted atom must be 1.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Ag2O6\n_chemical_formula_sum \"Mg1 Mn2 Ag2 O6\"\n_cell_length_a 5.30224908\n_cell_length_b 6.05280598\n_cell_length_c 5.30275531\n_cell_angle_alpha 115.98650708\n_cell_angle_beta 59.99373689000001\n_cell_angle_gamma 115.99553636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.500003 0.5000119999999999 0.500008 1.0000\n Mn Mn1 1.0 0.326208 0.9784589999999997 0.326044 1.0000\n Mn Mn2 1.0 0.673776 0.02145499999999998 0.673949 1.0000\n Ag Ag1 1.0 0.12463899999999993 0.3735449999999999 0.12457599999999999 1.0000\n Ag Ag2 1.0 0.8753589999999998 0.6264499999999997 0.8754159999999997 1.0000\n O O1 1.0 0.08920399999999996 0.21852699999999994 0.465308 1.0000\n O O2 1.0 0.534667 0.781466 0.33592899999999987 1.0000\n O O3 1.0 0.33586 0.7814609999999999 0.910869 1.0000\n O O4 1.0 0.6641420000000001 0.21856 0.089136 1.0000\n O O5 1.0 0.4653310000000001 0.21856399999999998 0.664074 1.0000\n O O6 1.0 0.9108090000000001 0.7815029999999997 0.5346909999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Ag2O6Sc\n_chemical_formula_sum \"Mg1 Mn2 Ag2 O6 Sc1\"\n_cell_length_a 5.30224908\n_cell_length_b 6.05280598\n_cell_length_c 5.30275531\n_cell_angle_alpha 115.98650708\n_cell_angle_beta 59.99373689000001\n_cell_angle_gamma 115.99553636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.500003 0.5000119999999999 0.500008 1.0000\n Mn Mn1 1.0 0.326208 0.9784589999999997 0.326044 1.0000\n Mn Mn2 1.0 0.673776 0.02145499999999998 0.673949 1.0000\n Ag Ag1 1.0 0.12463899999999993 0.3735449999999999 0.12457599999999999 1.0000\n Ag Ag2 1.0 0.8753589999999998 0.6264499999999997 0.8754159999999997 1.0000\n O O1 1.0 0.08920399999999996 0.21852699999999994 0.465308 1.0000\n O O2 1.0 0.534667 0.781466 0.33592899999999987 1.0000\n O O3 1.0 0.33586 0.7814609999999999 0.910869 1.0000\n O O4 1.0 0.6641420000000001 0.21856 0.089136 1.0000\n O O5 1.0 0.4653310000000001 0.21856399999999998 0.664074 1.0000\n O O6 1.0 0.9108090000000001 0.7815029999999997 0.5346909999999999 1.0000\n Sc Sc1 1.0 0.6710303100000001 0.077629925 0.5072772950000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "383bd482-ea6d-4500-a3f4-4f9dd2ab52ef", "mp_id": "mp-1289597", "action_prompt": "Insert a Sc atom in the line between atoms at indices 13 and 8, and the inserted atom must be 3.41 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4B4O12\n_chemical_formula_sum \"Mn4 B4 O12\"\n_cell_length_a 4.68409486\n_cell_length_b 5.45749631\n_cell_length_c 7.34317133\n_cell_angle_alpha 75.2461238\n_cell_angle_beta 86.0185133\n_cell_angle_gamma 87.58288049\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999925 0.50000151 0.49999986 1.0000\n Mn Mn2 1.0 0.49999487 0.4999962100000001 0.99999429 1.0000\n Mn Mn3 1.0 0.99999884 0.99999856 0.9999984599999999 1.0000\n Mn Mn4 1.0 7.180000000000362e-06 2.2800000000148237e-06 0.50000432 1.0000\n B B1 1.0 0.00641928000000001 0.5068232499999997 0.24290955 1.0000\n B B2 1.0 0.50660205 0.007086360000000083 0.7430784299999997 1.0000\n B B3 1.0 0.99357759 0.49317547999999994 0.7570907399999999 1.0000\n B B4 1.0 0.49340260999999996 0.99291688 0.25692232 1.0000\n O O1 1.0 0.8007332500000001 0.99896077 0.73687099 1.0000\n O O2 1.0 0.30056878 0.49839988 0.23684754 1.0000\n O O3 1.0 0.14622372000000003 0.6455755999999999 0.60438169 1.0000\n O O4 1.0 0.64593383 0.14544553 0.10427253 1.0000\n O O5 1.0 0.63853985 0.83590579 0.39980955 1.0000\n O O6 1.0 0.13864432 0.33597721 0.89998101 1.0000\n O O7 1.0 0.36146421 0.16409366 0.6001895299999999 1.0000\n O O8 1.0 0.8613487400000001 0.66402622 0.1000166 1.0000\n O O9 1.0 0.85376947 0.35441948 0.3956266 1.0000\n O O10 1.0 0.35406516 0.85455473 0.89572684 1.0000\n O O11 1.0 0.19926445999999998 0.001039669999999994 0.26313777 1.0000\n O O12 1.0 0.69944052 0.5016009200000001 0.7631413699999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4B4O12Sc\n_chemical_formula_sum \"Mn4 B4 O12 Sc1\"\n_cell_length_a 4.68409486\n_cell_length_b 5.45749631\n_cell_length_c 7.34317133\n_cell_angle_alpha 75.2461238\n_cell_angle_beta 86.0185133\n_cell_angle_gamma 87.58288049\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999925 0.50000151 0.49999986 1.0000\n Mn Mn2 1.0 0.49999487 0.4999962100000001 0.99999429 1.0000\n Mn Mn3 1.0 0.99999884 0.99999856 0.9999984599999999 1.0000\n Mn Mn4 1.0 7.180000000000362e-06 2.2800000000148237e-06 0.50000432 1.0000\n B B1 1.0 0.00641928000000001 0.5068232499999997 0.24290955 1.0000\n B B2 1.0 0.50660205 0.007086360000000083 0.7430784299999997 1.0000\n B B3 1.0 0.99357759 0.49317547999999994 0.7570907399999999 1.0000\n B B4 1.0 0.49340260999999996 0.99291688 0.25692232 1.0000\n O O1 1.0 0.8007332500000001 0.99896077 0.73687099 1.0000\n O O2 1.0 0.30056878 0.49839988 0.23684754 1.0000\n O O3 1.0 0.14622372000000003 0.6455755999999999 0.60438169 1.0000\n O O4 1.0 0.64593383 0.14544553 0.10427253 1.0000\n O O5 1.0 0.63853985 0.83590579 0.39980955 1.0000\n O O6 1.0 0.13864432 0.33597721 0.89998101 1.0000\n O O7 1.0 0.36146421 0.16409366 0.6001895299999999 1.0000\n O O8 1.0 0.8613487400000001 0.66402622 0.1000166 1.0000\n O O9 1.0 0.85376947 0.35441948 0.3956266 1.0000\n O O10 1.0 0.35406516 0.85455473 0.89572684 1.0000\n O O11 1.0 0.19926445999999998 0.001039669999999994 0.26313777 1.0000\n O O12 1.0 0.69944052 0.5016009200000001 0.7631413699999998 1.0000\n Sc Sc1 1.0 0.6153483496000002 0.8133253732 0.7825417956 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5bd3c7e-5a78-4eed-a403-639353f48742", "mp_id": "mp-1208931", "action_prompt": "Insert a Ru atom in the line between atoms at indices 14 and 13, and the inserted atom must be 6.33 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2ErCu2Bi2O8\n_chemical_formula_sum \"Sr2 Er1 Cu2 Bi2 O8\"\n_cell_length_a 15.46020447\n_cell_length_b 15.460204469999999\n_cell_length_c 15.46020447\n_cell_angle_alpha 165.95452037\n_cell_angle_beta 165.95452037\n_cell_angle_gamma 19.91368839999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.11459500000000006 0.11459500000000002 0.0 1.0000\n Sr Sr2 1.0 0.885405 0.885405 0.0 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.44780400000000004 0.447804 0.0 1.0000\n Cu Cu2 1.0 0.552196 0.552196 0.0 1.0000\n Bi Bi1 1.0 0.29557300000000003 0.295573 0.0 1.0000\n Bi Bi2 1.0 0.7044270000000001 0.704427 0.0 1.0000\n O O1 1.0 0.5478120000000003 0.04781200000000001 0.4999999999999999 1.0000\n O O2 1.0 0.4521879999999997 0.952188 0.4999999999999999 1.0000\n O O3 1.0 0.04781199999999992 0.547812 0.4999999999999999 1.0000\n O O4 1.0 0.9521880000000001 0.452188 0.4999999999999999 1.0000\n O O5 1.0 0.20246099999999997 0.202461 0.0 1.0000\n O O6 1.0 0.7975389999999999 0.797539 0.0 1.0000\n O O7 1.0 0.365468 0.365468 0.0 1.0000\n O O8 1.0 0.634532 0.634532 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2ErCu2Bi2O8Ru\n_chemical_formula_sum \"Sr2 Er1 Cu2 Bi2 O8 Ru1\"\n_cell_length_a 15.46020447\n_cell_length_b 15.460204469999999\n_cell_length_c 15.46020447\n_cell_angle_alpha 165.95452037\n_cell_angle_beta 165.95452037\n_cell_angle_gamma 19.91368839999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.11459500000000006 0.11459500000000002 0.0 1.0000\n Sr Sr2 1.0 0.885405 0.885405 0.0 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.44780400000000004 0.447804 0.0 1.0000\n Cu Cu2 1.0 0.552196 0.552196 0.0 1.0000\n Bi Bi1 1.0 0.29557300000000003 0.295573 0.0 1.0000\n Bi Bi2 1.0 0.7044270000000001 0.704427 0.0 1.0000\n O O1 1.0 0.5478120000000003 0.04781200000000001 0.4999999999999999 1.0000\n O O2 1.0 0.4521879999999997 0.952188 0.4999999999999999 1.0000\n O O3 1.0 0.04781199999999992 0.547812 0.4999999999999999 1.0000\n O O4 1.0 0.9521880000000001 0.452188 0.4999999999999999 1.0000\n O O5 1.0 0.20246099999999997 0.202461 0.0 1.0000\n O O6 1.0 0.7975389999999999 0.797539 0.0 1.0000\n O O7 1.0 0.365468 0.365468 0.0 1.0000\n O O8 1.0 0.634532 0.634532 0.0 1.0000\n Ru Ru1 1.0 0.4265455279999999 0.42654552800000006 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a70316c-6373-4822-9438-445e1332b996", "mp_id": "mp-1520897", "action_prompt": "Insert a V atom in the line between atoms at indices 3 and 7, and the inserted atom must be 4.18 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2CrBiO6\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2CrBiO6V\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6 V1\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n V V1 1.0 0.17354033160000024 0.5064596683999998 0.17354033160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "362dfea2-e67e-4500-850a-028ee7eb66c4", "mp_id": "mp-1106214", "action_prompt": "Insert a C atom in the line between atoms at indices 17 and 13, and the inserted atom must be 4.62 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu6Ge6Pd6\n_chemical_formula_sum \"Lu6 Ge6 Pd6\"\n_cell_length_a 11.2242062\n_cell_length_b 11.2242062\n_cell_length_c 11.2242062\n_cell_angle_alpha 157.54988981\n_cell_angle_beta 140.37210418999996\n_cell_angle_gamma 46.01936493\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.534329 0.0 0.534329 1.0000\n Lu Lu2 1.0 0.20287000000000027 0.6670239999999996 0.535846 1.0000\n Lu Lu3 1.0 0.868822 0.3329759999999998 0.535846 1.0000\n Lu Lu4 1.0 0.9515419999999999 0.4999999999999999 0.451542 1.0000\n Lu Lu5 1.0 0.29133699999999996 0.833462 0.457875 1.0000\n Lu Lu6 1.0 0.6244130000000001 0.1665379999999999 0.457875 1.0000\n Ge Ge1 1.0 0.08589799999999997 0.934257 0.151641 1.0000\n Ge Ge2 1.0 0.21738400000000002 0.065743 0.151641 1.0000\n Ge Ge3 1.0 0.6038780000000001 0.762979 0.840899 1.0000\n Ge Ge4 1.0 0.07792100000000016 0.23702099999999984 0.840899 1.0000\n Ge Ge5 1.0 0.746435 0.592067 0.154368 1.0000\n Ge Ge6 1.0 0.5623010000000004 0.4079329999999998 0.154368 1.0000\n Pd Pd1 1.0 0.7204800000000003 0.8949249999999994 0.825555 1.0000\n Pd Pd2 1.0 0.930629 0.10507499999999995 0.825555 1.0000\n Pd Pd3 1.0 0.9001760000000004 0.7318579999999997 0.168318 1.0000\n Pd Pd4 1.0 0.43646 0.268142 0.168318 1.0000\n Pd Pd5 1.0 0.39404600000000045 0.5725639999999995 0.8214819999999999 1.0000\n Pd Pd6 1.0 0.24891800000000022 0.4274359999999996 0.8214819999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu6Ge6Pd6C\n_chemical_formula_sum \"Lu6 Ge6 Pd6 C1\"\n_cell_length_a 11.2242062\n_cell_length_b 11.2242062\n_cell_length_c 11.2242062\n_cell_angle_alpha 157.54988981\n_cell_angle_beta 140.37210418999996\n_cell_angle_gamma 46.01936493\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.534329 0.0 0.534329 1.0000\n Lu Lu2 1.0 0.20287000000000027 0.6670239999999996 0.535846 1.0000\n Lu Lu3 1.0 0.868822 0.3329759999999998 0.535846 1.0000\n Lu Lu4 1.0 0.9515419999999999 0.4999999999999999 0.451542 1.0000\n Lu Lu5 1.0 0.29133699999999996 0.833462 0.457875 1.0000\n Lu Lu6 1.0 0.6244130000000001 0.1665379999999999 0.457875 1.0000\n Ge Ge1 1.0 0.08589799999999997 0.934257 0.151641 1.0000\n Ge Ge2 1.0 0.21738400000000002 0.065743 0.151641 1.0000\n Ge Ge3 1.0 0.6038780000000001 0.762979 0.840899 1.0000\n Ge Ge4 1.0 0.07792100000000016 0.23702099999999984 0.840899 1.0000\n Ge Ge5 1.0 0.746435 0.592067 0.154368 1.0000\n Ge Ge6 1.0 0.5623010000000004 0.4079329999999998 0.154368 1.0000\n Pd Pd1 1.0 0.7204800000000003 0.8949249999999994 0.825555 1.0000\n Pd Pd2 1.0 0.930629 0.10507499999999995 0.825555 1.0000\n Pd Pd3 1.0 0.9001760000000004 0.7318579999999997 0.168318 1.0000\n Pd Pd4 1.0 0.43646 0.268142 0.168318 1.0000\n Pd Pd5 1.0 0.39404600000000045 0.5725639999999995 0.8214819999999999 1.0000\n Pd Pd6 1.0 0.24891800000000022 0.4274359999999996 0.8214819999999999 1.0000\n C C1 1.0 0.7970136440000002 0.16825775599999987 0.8247566919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6834dfe4-1a2b-4268-85fd-013ffaa88e11", "mp_id": "mp-1076627", "action_prompt": "Insert a Ar atom in the line between atoms at indices 25 and 33, and the inserted atom must be 6.76 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ti4Mn4O20\n_chemical_formula_sum \"Sr8 Ti4 Mn4 O20\"\n_cell_length_a 5.62529\n_cell_length_b 8.92492134\n_cell_length_c 11.403602\n_cell_angle_alpha 108.62765674999999\n_cell_angle_beta 90.00036421\n_cell_angle_gamma 108.36900562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.612139 0.22497299999999998 0.549928 1.0000\n Sr Sr2 1.0 0.6121409999999998 0.224974 0.04991799999999999 1.0000\n Sr Sr3 1.0 0.387184 0.7750320000000002 0.45007500000000006 1.0000\n Sr Sr4 1.0 0.387176 0.775032 0.9500870000000001 1.0000\n Sr Sr5 1.0 0.112137 0.22497100000000003 0.312561 1.0000\n Sr Sr6 1.0 0.11213599999999996 0.22497499999999993 0.812573 1.0000\n Sr Sr7 1.0 0.887174 0.775029 0.6874410000000001 1.0000\n Sr Sr8 1.0 0.887165 0.775023 0.187426 1.0000\n Ti Ti1 1.0 0.99625 0.0 0.500002 1.0000\n Ti Ti2 1.0 0.996251 4e-06 2e-06 1.0000\n Ti Ti3 1.0 0.496241 3.000000000001653e-06 0.250006 1.0000\n Ti Ti4 1.0 0.4962439999999999 7.000000000012595e-06 0.750006 1.0000\n Mn Mn1 1.0 0.22343799999999997 0.500016 0.655003 1.0000\n Mn Mn2 1.0 0.723406 0.500002 0.344996 1.0000\n Mn Mn3 1.0 0.223416 0.500022 0.155005 1.0000\n Mn Mn4 1.0 0.7233859999999999 0.500022 0.844999 1.0000\n O O1 1.0 0.862116 0.499997 0.678063 1.0000\n O O2 1.0 0.8621119999999998 0.49999599999999994 0.178057 1.0000\n O O3 1.0 0.36210799999999993 0.499995 0.32194 1.0000\n O O4 1.0 0.362103 0.49999299999999997 0.8219460000000001 1.0000\n O O5 1.0 0.25535299999999983 0.981857 0.8673830000000001 1.0000\n O O6 1.0 0.25535600000000014 0.9818520000000001 0.367381 1.0000\n O O7 1.0 0.27351 0.018128 0.132608 1.0000\n O O8 1.0 0.27351099999999995 0.018132999999999986 0.632611 1.0000\n O O9 1.0 0.7553579999999999 0.981862 0.873553 1.0000\n O O10 1.0 0.7553629999999999 0.981864 0.37355 1.0000\n O O11 1.0 0.773519 0.018131 0.126447 1.0000\n O O12 1.0 0.773521 0.018129000000000003 0.626447 1.0000\n O O13 1.0 0.150842 0.247624 0.541257 1.0000\n O O14 1.0 0.15083799999999997 0.247624 0.041257 1.0000\n O O15 1.0 0.903196 0.752367 0.458738 1.0000\n O O16 1.0 0.9031900000000002 0.7523690000000001 0.9587410000000001 1.0000\n O O17 1.0 0.650842 0.24760900000000002 0.332552 1.0000\n O O18 1.0 0.6508449999999999 0.247618 0.832557 1.0000\n O O19 1.0 0.40321899999999994 0.752384 0.667444 1.0000\n O O20 1.0 0.403213 0.752383 0.167441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ti4Mn4O20Ar\n_chemical_formula_sum \"Sr8 Ti4 Mn4 O20 Ar1\"\n_cell_length_a 5.62529\n_cell_length_b 8.92492134\n_cell_length_c 11.403602\n_cell_angle_alpha 108.62765674999999\n_cell_angle_beta 90.00036421\n_cell_angle_gamma 108.36900562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.612139 0.22497299999999998 0.549928 1.0000\n Sr Sr2 1.0 0.6121409999999998 0.224974 0.04991799999999999 1.0000\n Sr Sr3 1.0 0.387184 0.7750320000000002 0.45007500000000006 1.0000\n Sr Sr4 1.0 0.387176 0.775032 0.9500870000000001 1.0000\n Sr Sr5 1.0 0.112137 0.22497100000000003 0.312561 1.0000\n Sr Sr6 1.0 0.11213599999999996 0.22497499999999993 0.812573 1.0000\n Sr Sr7 1.0 0.887174 0.775029 0.6874410000000001 1.0000\n Sr Sr8 1.0 0.887165 0.775023 0.187426 1.0000\n Ti Ti1 1.0 0.99625 0.0 0.500002 1.0000\n Ti Ti2 1.0 0.996251 4e-06 2e-06 1.0000\n Ti Ti3 1.0 0.496241 3.000000000001653e-06 0.250006 1.0000\n Ti Ti4 1.0 0.4962439999999999 7.000000000012595e-06 0.750006 1.0000\n Mn Mn1 1.0 0.22343799999999997 0.500016 0.655003 1.0000\n Mn Mn2 1.0 0.723406 0.500002 0.344996 1.0000\n Mn Mn3 1.0 0.223416 0.500022 0.155005 1.0000\n Mn Mn4 1.0 0.7233859999999999 0.500022 0.844999 1.0000\n O O1 1.0 0.862116 0.499997 0.678063 1.0000\n O O2 1.0 0.8621119999999998 0.49999599999999994 0.178057 1.0000\n O O3 1.0 0.36210799999999993 0.499995 0.32194 1.0000\n O O4 1.0 0.362103 0.49999299999999997 0.8219460000000001 1.0000\n O O5 1.0 0.25535299999999983 0.981857 0.8673830000000001 1.0000\n O O6 1.0 0.25535600000000014 0.9818520000000001 0.367381 1.0000\n O O7 1.0 0.27351 0.018128 0.132608 1.0000\n O O8 1.0 0.27351099999999995 0.018132999999999986 0.632611 1.0000\n O O9 1.0 0.7553579999999999 0.981862 0.873553 1.0000\n O O10 1.0 0.7553629999999999 0.981864 0.37355 1.0000\n O O11 1.0 0.773519 0.018131 0.126447 1.0000\n O O12 1.0 0.773521 0.018129000000000003 0.626447 1.0000\n O O13 1.0 0.150842 0.247624 0.541257 1.0000\n O O14 1.0 0.15083799999999997 0.247624 0.041257 1.0000\n O O15 1.0 0.903196 0.752367 0.458738 1.0000\n O O16 1.0 0.9031900000000002 0.7523690000000001 0.9587410000000001 1.0000\n O O17 1.0 0.650842 0.24760900000000002 0.332552 1.0000\n O O18 1.0 0.6508449999999999 0.247618 0.832557 1.0000\n O O19 1.0 0.40321899999999994 0.752384 0.667444 1.0000\n O O20 1.0 0.403213 0.752383 0.167441 1.0000\n Ar Ar1 1.0 0.680946184 0.459080848 0.7003629840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f72ec207-5d9c-4823-854e-a57da614b8d3", "mp_id": "mp-1027627", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 10, and the inserted atom must be 2.26 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo4Se2S4\n_chemical_formula_sum \"Te2 Mo4 Se2 S4\"\n_cell_length_a 3.30911865\n_cell_length_b 3.30911865\n_cell_length_c 37.58381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083789999999999 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606768 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09391699999999999 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469622 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.281807 1.0000\n Mo Mo4 1.0 0.666667 0.333333 0.6575999999999999 1.0000\n Se Se1 1.0 0.666667 0.333333 0.424988 1.0000\n Se Se2 1.0 0.666667 0.333333 0.514236 1.0000\n S S1 1.0 0.333333 0.666667 0.322483 1.0000\n S S2 1.0 0.666667 0.333333 0.05324399999999999 1.0000\n S S3 1.0 0.666667 0.333333 0.13461 1.0000\n S S4 1.0 0.333333 0.666667 0.24109399999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo4Se2S4Ac\n_chemical_formula_sum \"Te2 Mo4 Se2 S4 Ac1\"\n_cell_length_a 3.30911865\n_cell_length_b 3.30911865\n_cell_length_c 37.58381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083789999999999 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606768 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09391699999999999 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469622 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.281807 1.0000\n Mo Mo4 1.0 0.666667 0.333333 0.6575999999999999 1.0000\n Se Se1 1.0 0.666667 0.333333 0.424988 1.0000\n Se Se2 1.0 0.666667 0.333333 0.514236 1.0000\n S S1 1.0 0.333333 0.666667 0.322483 1.0000\n S S2 1.0 0.666667 0.333333 0.05324399999999999 1.0000\n S S3 1.0 0.666667 0.333333 0.13461 1.0000\n S S4 1.0 0.333333 0.666667 0.24109399999999997 1.0000\n Ac Ac1 1.0 0.666667 0.333333 0.22175062399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67fafc5f-7287-47bf-afb6-4ac12159d0a0", "mp_id": "mp-1236250", "action_prompt": "Insert a F atom in the line between atoms at indices 2 and 12, and the inserted atom must be 1.75 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiCo5SbO8\n_chemical_formula_sum \"Li1 Co5 Sb1 O8\"\n_cell_length_a 6.32081318\n_cell_length_b 5.95944951\n_cell_length_c 5.958533000000001\n_cell_angle_alpha 60.00407588000001\n_cell_angle_beta 61.87965133\n_cell_angle_gamma 61.95931534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.04047399999999998 0.152092 0.153716 1.0000\n Co Co2 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.5 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.9595260000000001 0.847908 0.846284 1.0000\n Sb Sb1 1.0 0.0 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.23028199999999996 0.264091 0.264519 1.0000\n O O2 1.0 0.23143199999999997 0.740552 0.263999 1.0000\n O O3 1.0 0.2302959999999999 0.26408200000000004 0.741111 1.0000\n O O4 1.0 0.68327 0.272317 0.272213 1.0000\n O O5 1.0 0.31673 0.727683 0.727787 1.0000\n O O6 1.0 0.7685680000000001 0.25944799999999996 0.736001 1.0000\n O O7 1.0 0.769704 0.7359180000000001 0.25888900000000004 1.0000\n O O8 1.0 0.7697179999999998 0.7359090000000001 0.735481 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiCo5SbO8F\n_chemical_formula_sum \"Li1 Co5 Sb1 O8 F1\"\n_cell_length_a 6.32081318\n_cell_length_b 5.95944951\n_cell_length_c 5.958533000000001\n_cell_angle_alpha 60.00407588000001\n_cell_angle_beta 61.87965133\n_cell_angle_gamma 61.95931534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.04047399999999998 0.152092 0.153716 1.0000\n Co Co2 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.5 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.9595260000000001 0.847908 0.846284 1.0000\n Sb Sb1 1.0 0.0 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.23028199999999996 0.264091 0.264519 1.0000\n O O2 1.0 0.23143199999999997 0.740552 0.263999 1.0000\n O O3 1.0 0.2302959999999999 0.26408200000000004 0.741111 1.0000\n O O4 1.0 0.68327 0.272317 0.272213 1.0000\n O O5 1.0 0.31673 0.727683 0.727787 1.0000\n O O6 1.0 0.7685680000000001 0.25944799999999996 0.736001 1.0000\n O O7 1.0 0.769704 0.7359180000000001 0.25888900000000004 1.0000\n O O8 1.0 0.7697179999999998 0.7359090000000001 0.735481 1.0000\n F F1 1.0 0.7137801280000001 0.30852060800000003 0.687856796 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd439ad5-e310-4cf0-af49-990bece458cc", "mp_id": "mp-734319", "action_prompt": "Insert a Sc atom in the line between atoms at indices 20 and 29, and the inserted atom must be 2.43 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Fe4H16Cl12O8\n_chemical_formula_sum \"Rb4 Fe4 H16 Cl12 O8\"\n_cell_length_a 7.040363\n_cell_length_b 8.988614\n_cell_length_c 11.436915\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.24999999999999994 0.650312 1.0000\n Rb Rb2 1.0 0.0 0.75 0.8496880000000002 1.0000\n Rb Rb3 1.0 0.0 0.75 0.349688 1.0000\n Rb Rb4 1.0 0.0 0.24999999999999994 0.15031200000000003 1.0000\n Fe Fe1 1.0 0.531267 0.0 0.7500000000000001 1.0000\n Fe Fe2 1.0 0.468733 0.4999999999999998 0.7500000000000001 1.0000\n Fe Fe3 1.0 0.468733 0.0 0.25 1.0000\n Fe Fe4 1.0 0.531267 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.304185 0.024666 0.9481480000000001 1.0000\n H H2 1.0 0.6958149999999999 0.475334 0.9481480000000001 1.0000\n H H3 1.0 0.6958149999999999 0.524666 0.551852 1.0000\n H H4 1.0 0.304185 0.9753339999999999 0.551852 1.0000\n H H5 1.0 0.6958149999999999 0.9753339999999999 0.051852 1.0000\n H H6 1.0 0.304185 0.524666 0.051852 1.0000\n H H7 1.0 0.304185 0.475334 0.448148 1.0000\n H H8 1.0 0.6958149999999999 0.024666 0.448148 1.0000\n H H9 1.0 0.298415 0.182408 0.884758 1.0000\n H H10 1.0 0.701585 0.317592 0.884758 1.0000\n H H11 1.0 0.701585 0.682408 0.615242 1.0000\n H H12 1.0 0.298415 0.8175919999999997 0.615242 1.0000\n H H13 1.0 0.701585 0.8175919999999997 0.115242 1.0000\n H H14 1.0 0.298415 0.682408 0.115242 1.0000\n H H15 1.0 0.298415 0.317592 0.384758 1.0000\n H H16 1.0 0.701585 0.182408 0.384758 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.24999999999999994 0.649785 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.75 0.850215 1.0000\n Cl Cl3 1.0 0.49999999999999994 0.75 0.3502150000000001 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.24999999999999994 0.149785 1.0000\n Cl Cl5 1.0 0.791823 0.08680699999999997 0.8886550000000001 1.0000\n Cl Cl6 1.0 0.208177 0.413193 0.8886550000000001 1.0000\n Cl Cl7 1.0 0.208177 0.586807 0.6113450000000001 1.0000\n Cl Cl8 1.0 0.791823 0.913193 0.6113450000000001 1.0000\n Cl Cl9 1.0 0.208177 0.913193 0.11134500000000003 1.0000\n Cl Cl10 1.0 0.791823 0.586807 0.11134500000000003 1.0000\n Cl Cl11 1.0 0.791823 0.413193 0.388655 1.0000\n Cl Cl12 1.0 0.208177 0.08680699999999997 0.388655 1.0000\n O O1 1.0 0.318304 0.074263 0.8714100000000001 1.0000\n O O2 1.0 0.681696 0.425737 0.8714100000000001 1.0000\n O O3 1.0 0.681696 0.574263 0.6285900000000001 1.0000\n O O4 1.0 0.318304 0.9257369999999999 0.6285900000000001 1.0000\n O O5 1.0 0.681696 0.9257369999999999 0.12859 1.0000\n O O6 1.0 0.318304 0.574263 0.12859 1.0000\n O O7 1.0 0.318304 0.425737 0.37141 1.0000\n O O8 1.0 0.681696 0.074263 0.37141 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Fe4H16Cl12O8Sc\n_chemical_formula_sum \"Rb4 Fe4 H16 Cl12 O8 Sc1\"\n_cell_length_a 7.040363\n_cell_length_b 8.988614\n_cell_length_c 11.436915\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.24999999999999994 0.650312 1.0000\n Rb Rb2 1.0 0.0 0.75 0.8496880000000002 1.0000\n Rb Rb3 1.0 0.0 0.75 0.349688 1.0000\n Rb Rb4 1.0 0.0 0.24999999999999994 0.15031200000000003 1.0000\n Fe Fe1 1.0 0.531267 0.0 0.7500000000000001 1.0000\n Fe Fe2 1.0 0.468733 0.4999999999999998 0.7500000000000001 1.0000\n Fe Fe3 1.0 0.468733 0.0 0.25 1.0000\n Fe Fe4 1.0 0.531267 0.4999999999999998 0.25 1.0000\n H H1 1.0 0.304185 0.024666 0.9481480000000001 1.0000\n H H2 1.0 0.6958149999999999 0.475334 0.9481480000000001 1.0000\n H H3 1.0 0.6958149999999999 0.524666 0.551852 1.0000\n H H4 1.0 0.304185 0.9753339999999999 0.551852 1.0000\n H H5 1.0 0.6958149999999999 0.9753339999999999 0.051852 1.0000\n H H6 1.0 0.304185 0.524666 0.051852 1.0000\n H H7 1.0 0.304185 0.475334 0.448148 1.0000\n H H8 1.0 0.6958149999999999 0.024666 0.448148 1.0000\n H H9 1.0 0.298415 0.182408 0.884758 1.0000\n H H10 1.0 0.701585 0.317592 0.884758 1.0000\n H H11 1.0 0.701585 0.682408 0.615242 1.0000\n H H12 1.0 0.298415 0.8175919999999997 0.615242 1.0000\n H H13 1.0 0.701585 0.8175919999999997 0.115242 1.0000\n H H14 1.0 0.298415 0.682408 0.115242 1.0000\n H H15 1.0 0.298415 0.317592 0.384758 1.0000\n H H16 1.0 0.701585 0.182408 0.384758 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.24999999999999994 0.649785 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.75 0.850215 1.0000\n Cl Cl3 1.0 0.49999999999999994 0.75 0.3502150000000001 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.24999999999999994 0.149785 1.0000\n Cl Cl5 1.0 0.791823 0.08680699999999997 0.8886550000000001 1.0000\n Cl Cl6 1.0 0.208177 0.413193 0.8886550000000001 1.0000\n Cl Cl7 1.0 0.208177 0.586807 0.6113450000000001 1.0000\n Cl Cl8 1.0 0.791823 0.913193 0.6113450000000001 1.0000\n Cl Cl9 1.0 0.208177 0.913193 0.11134500000000003 1.0000\n Cl Cl10 1.0 0.791823 0.586807 0.11134500000000003 1.0000\n Cl Cl11 1.0 0.791823 0.413193 0.388655 1.0000\n Cl Cl12 1.0 0.208177 0.08680699999999997 0.388655 1.0000\n O O1 1.0 0.318304 0.074263 0.8714100000000001 1.0000\n O O2 1.0 0.681696 0.425737 0.8714100000000001 1.0000\n O O3 1.0 0.681696 0.574263 0.6285900000000001 1.0000\n O O4 1.0 0.318304 0.9257369999999999 0.6285900000000001 1.0000\n O O5 1.0 0.681696 0.9257369999999999 0.12859 1.0000\n O O6 1.0 0.318304 0.574263 0.12859 1.0000\n O O7 1.0 0.318304 0.425737 0.37141 1.0000\n O O8 1.0 0.681696 0.074263 0.37141 1.0000\n Sc Sc1 1.0 0.583660488 0.7209406389999997 0.30008770700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b880b7d-c1d2-426c-a3cb-31ea4f7c02a0", "mp_id": "mp-780891", "action_prompt": "Insert a Fm atom in the line between atoms at indices 12 and 14, and the inserted atom must be 0.59 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8O14F2\n_chemical_formula_sum \"Fe8 O14 F2\"\n_cell_length_a 7.19630577\n_cell_length_b 7.19630577\n_cell_length_c 5.519081169999999\n_cell_angle_alpha 71.83725514\n_cell_angle_beta 71.83725514\n_cell_angle_gamma 80.10399085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.759281 0.0012749999999999964 0.496277 1.0000\n Fe Fe2 1.0 0.0020830000000000154 0.24173900000000004 0.9858029999999999 1.0000\n Fe Fe3 1.0 0.742605 0.503684 0.520259 1.0000\n Fe Fe4 1.0 0.241739 0.002083000000000019 0.4858029999999999 1.0000\n Fe Fe5 1.0 0.5001790000000003 0.25001200000000007 0.9998149999999998 1.0000\n Fe Fe6 1.0 0.0012750000000000743 0.759281 0.9962769999999997 1.0000\n Fe Fe7 1.0 0.250012 0.500179 0.49981499999999995 1.0000\n Fe Fe8 1.0 0.503684 0.742605 0.020258999999999996 1.0000\n O O1 1.0 0.8255420000000001 0.768038 0.346624 1.0000\n O O2 1.0 0.7680380000000001 0.825542 0.846624 1.0000\n O O3 1.0 0.73501 0.172744 0.14854 1.0000\n O O4 1.0 0.9801650000000001 0.425138 0.652776 1.0000\n O O5 1.0 0.670966 0.22956899999999997 0.659123 1.0000\n O O6 1.0 0.425138 0.980165 0.152776 1.0000\n O O7 1.0 0.08594600000000001 0.02228700000000005 0.8288389999999999 1.0000\n O O8 1.0 0.5709119999999999 0.51833 0.864872 1.0000\n O O9 1.0 0.329531 0.265229 0.344601 1.0000\n O O10 1.0 0.02228700000000001 0.085946 0.328839 1.0000\n O O11 1.0 0.51833 0.570912 0.3648719999999999 1.0000\n O O12 1.0 0.265229 0.32953099999999996 0.844601 1.0000\n O O13 1.0 0.22956899999999997 0.670966 0.159123 1.0000\n O O14 1.0 0.1727440000000001 0.73501 0.6485399999999999 1.0000\n F F1 1.0 0.47757199999999994 0.9221640000000001 0.6524709999999999 1.0000\n F F2 1.0 0.922164 0.477572 0.15247099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8O14F2Fm\n_chemical_formula_sum \"Fe8 O14 F2 Fm1\"\n_cell_length_a 7.19630577\n_cell_length_b 7.19630577\n_cell_length_c 5.519081169999999\n_cell_angle_alpha 71.83725514\n_cell_angle_beta 71.83725514\n_cell_angle_gamma 80.10399085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.759281 0.0012749999999999964 0.496277 1.0000\n Fe Fe2 1.0 0.0020830000000000154 0.24173900000000004 0.9858029999999999 1.0000\n Fe Fe3 1.0 0.742605 0.503684 0.520259 1.0000\n Fe Fe4 1.0 0.241739 0.002083000000000019 0.4858029999999999 1.0000\n Fe Fe5 1.0 0.5001790000000003 0.25001200000000007 0.9998149999999998 1.0000\n Fe Fe6 1.0 0.0012750000000000743 0.759281 0.9962769999999997 1.0000\n Fe Fe7 1.0 0.250012 0.500179 0.49981499999999995 1.0000\n Fe Fe8 1.0 0.503684 0.742605 0.020258999999999996 1.0000\n O O1 1.0 0.8255420000000001 0.768038 0.346624 1.0000\n O O2 1.0 0.7680380000000001 0.825542 0.846624 1.0000\n O O3 1.0 0.73501 0.172744 0.14854 1.0000\n O O4 1.0 0.9801650000000001 0.425138 0.652776 1.0000\n O O5 1.0 0.670966 0.22956899999999997 0.659123 1.0000\n O O6 1.0 0.425138 0.980165 0.152776 1.0000\n O O7 1.0 0.08594600000000001 0.02228700000000005 0.8288389999999999 1.0000\n O O8 1.0 0.5709119999999999 0.51833 0.864872 1.0000\n O O9 1.0 0.329531 0.265229 0.344601 1.0000\n O O10 1.0 0.02228700000000001 0.085946 0.328839 1.0000\n O O11 1.0 0.51833 0.570912 0.3648719999999999 1.0000\n O O12 1.0 0.265229 0.32953099999999996 0.844601 1.0000\n O O13 1.0 0.22956899999999997 0.670966 0.159123 1.0000\n O O14 1.0 0.1727440000000001 0.73501 0.6485399999999999 1.0000\n F F1 1.0 0.47757199999999994 0.9221640000000001 0.6524709999999999 1.0000\n F F2 1.0 0.922164 0.477572 0.15247099999999997 1.0000\n Fm Fm1 1.0 0.5931583399999999 0.20200049399999997 0.6816952279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a14bc1b0-d348-4925-b5fd-1cfbbbc1f485", "mp_id": "mp-1201935", "action_prompt": "Insert a Rf atom in the line between atoms at indices 52 and 55, and the inserted atom must be 1.01 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8P8H16O28\n_chemical_formula_sum \"K8 P8 H16 O28\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8P8H16O28Rf\n_chemical_formula_sum \"K8 P8 H16 O28 Rf1\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n Rf Rf1 1.0 0.8600239999999998 0.27114103200000006 0.135416504 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4980bd1-0c70-4774-aa26-ce0c75ac14e2", "mp_id": "mp-1246907", "action_prompt": "Insert a Sm atom in the line between atoms at indices 1 and 14, and the inserted atom must be 1.18 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Co4N8\n_chemical_formula_sum \"Sr6 Co4 N8\"\n_cell_length_a 7.06809409\n_cell_length_b 8.63697807\n_cell_length_c 5.5587382\n_cell_angle_alpha 89.99999805\n_cell_angle_beta 93.41871608999999\n_cell_angle_gamma 127.66064499000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2503615900000002 0.98959271 0.05392381 1.0000\n Sr Sr2 1.0 0.74963841 0.73923211 0.4460761900000001 1.0000\n Sr Sr3 1.0 0.74963841 0.01040729000000001 0.9460761900000002 1.0000\n Sr Sr4 1.0 0.25036159 0.26076789 0.55392381 1.0000\n Sr Sr5 1.0 0.0 0.5932427 0.7500000000000001 1.0000\n Sr Sr6 1.0 0.0 0.4067573 0.25 1.0000\n Co Co1 1.0 0.57977416 0.16267928 0.57279645 1.0000\n Co Co2 1.0 0.42022584 0.58290511 0.92720355 1.0000\n Co Co3 1.0 0.4202258400000003 0.8373207200000002 0.42720355000000004 1.0000\n Co Co4 1.0 0.57977416 0.41709489 0.07279645000000001 1.0000\n N N1 1.0 0.2513561 0.93785231 0.5299251900000002 1.0000\n N N2 1.0 0.7486439 0.6864972 0.97007481 1.0000\n N N3 1.0 0.7486439 0.062147690000000005 0.4700748100000001 1.0000\n N N4 1.0 0.2513561 0.3135028 0.029925190000000004 1.0000\n N N5 1.0 0.6496205600000002 0.26632315 0.8953359600000003 1.0000\n N N6 1.0 0.35037944 0.61670159 0.60466404 1.0000\n N N7 1.0 0.35037944 0.73367685 0.10466404000000001 1.0000\n N N8 1.0 0.6496205600000001 0.38329841 0.39533596 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Co4N8Sm\n_chemical_formula_sum \"Sr6 Co4 N8 Sm1\"\n_cell_length_a 7.06809409\n_cell_length_b 8.63697807\n_cell_length_c 5.5587382\n_cell_angle_alpha 89.99999805\n_cell_angle_beta 93.41871608999999\n_cell_angle_gamma 127.66064499000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2503615900000002 0.98959271 0.05392381 1.0000\n Sr Sr2 1.0 0.74963841 0.73923211 0.4460761900000001 1.0000\n Sr Sr3 1.0 0.74963841 0.01040729000000001 0.9460761900000002 1.0000\n Sr Sr4 1.0 0.25036159 0.26076789 0.55392381 1.0000\n Sr Sr5 1.0 0.0 0.5932427 0.7500000000000001 1.0000\n Sr Sr6 1.0 0.0 0.4067573 0.25 1.0000\n Co Co1 1.0 0.57977416 0.16267928 0.57279645 1.0000\n Co Co2 1.0 0.42022584 0.58290511 0.92720355 1.0000\n Co Co3 1.0 0.4202258400000003 0.8373207200000002 0.42720355000000004 1.0000\n Co Co4 1.0 0.57977416 0.41709489 0.07279645000000001 1.0000\n N N1 1.0 0.2513561 0.93785231 0.5299251900000002 1.0000\n N N2 1.0 0.7486439 0.6864972 0.97007481 1.0000\n N N3 1.0 0.7486439 0.062147690000000005 0.4700748100000001 1.0000\n N N4 1.0 0.2513561 0.3135028 0.029925190000000004 1.0000\n N N5 1.0 0.6496205600000002 0.26632315 0.8953359600000003 1.0000\n N N6 1.0 0.35037944 0.61670159 0.60466404 1.0000\n N N7 1.0 0.35037944 0.73367685 0.10466404000000001 1.0000\n N N8 1.0 0.6496205600000001 0.38329841 0.39533596 1.0000\n Sm Sm1 1.0 0.7232336976 0.6143841445599999 0.5646807692800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c75696fc-2404-40b3-99f5-1aa09faca7e2", "mp_id": "mp-1180875", "action_prompt": "Insert a Ds atom in the line between atoms at indices 23 and 43, and the inserted atom must be 3.00 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2N12O32\n_chemical_formula_sum \"Mn2 N12 O32\"\n_cell_length_a 6.834622\n_cell_length_b 9.156219\n_cell_length_c 13.35670917\n_cell_angle_alpha 64.60164224\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N1 1.0 0.727322 0.3972479999999999 0.8950900000000002 1.0000\n N N2 1.0 0.7726780000000001 0.39724799999999993 0.39509000000000005 1.0000\n N N3 1.0 0.272678 0.602752 0.10491000000000003 1.0000\n N N4 1.0 0.227322 0.602752 0.60491 1.0000\n N N5 1.0 0.53076 0.37401999999999996 0.908745 1.0000\n N N6 1.0 0.96924 0.3740199999999999 0.408745 1.0000\n N N7 1.0 0.46924 0.6259799999999999 0.09125500000000002 1.0000\n N N8 1.0 0.03076 0.6259800000000001 0.591255 1.0000\n N N9 1.0 0.784029 0.5561129999999995 0.852394 1.0000\n N N10 1.0 0.715971 0.556113 0.352394 1.0000\n N N11 1.0 0.215971 0.443887 0.147606 1.0000\n N N12 1.0 0.284029 0.443887 0.647606 1.0000\n O O1 1.0 0.968932 0.17344 0.049469 1.0000\n O O2 1.0 0.531068 0.17344 0.549469 1.0000\n O O3 1.0 0.031068 0.8265599999999997 0.9505310000000002 1.0000\n O O4 1.0 0.468932 0.8265599999999997 0.45053100000000007 1.0000\n O O5 1.0 0.196406 0.894809 0.163447 1.0000\n O O6 1.0 0.30359400000000003 0.8948090000000001 0.663447 1.0000\n O O7 1.0 0.803594 0.10519099999999992 0.8365530000000001 1.0000\n O O8 1.0 0.696406 0.10519099999999998 0.336553 1.0000\n O O9 1.0 0.823792 0.06791899999999997 0.08926600000000001 1.0000\n O O10 1.0 0.676208 0.067919 0.589266 1.0000\n O O11 1.0 0.17620800000000003 0.9320809999999999 0.9107340000000003 1.0000\n O O12 1.0 0.3237920000000001 0.9320809999999999 0.4107340000000001 1.0000\n O O13 1.0 0.313971 0.9793119999999998 0.18531300000000003 1.0000\n O O14 1.0 0.18602900000000003 0.9793119999999998 0.685313 1.0000\n O O15 1.0 0.686029 0.02068799999999998 0.8146870000000002 1.0000\n O O16 1.0 0.813971 0.020688000000000005 0.314687 1.0000\n O O17 1.0 0.478621 0.22893599999999992 0.9486880000000002 1.0000\n O O18 1.0 0.021379000000000002 0.22893599999999992 0.4486880000000001 1.0000\n O O19 1.0 0.521379 0.771064 0.051312 1.0000\n O O20 1.0 0.9786210000000001 0.771064 0.551312 1.0000\n O O21 1.0 0.405249 0.48443499999999984 0.88534 1.0000\n O O22 1.0 0.094751 0.48443499999999984 0.3853400000000001 1.0000\n O O23 1.0 0.594751 0.5155649999999999 0.11466000000000001 1.0000\n O O24 1.0 0.9052490000000002 0.5155649999999999 0.61466 1.0000\n O O25 1.0 0.96364 0.5793699999999998 0.8468580000000001 1.0000\n O O26 1.0 0.53636 0.5793699999999999 0.346858 1.0000\n O O27 1.0 0.03636 0.4206299999999998 0.153142 1.0000\n O O28 1.0 0.46364 0.4206299999999998 0.653142 1.0000\n O O29 1.0 0.666875 0.6740449999999996 0.8182660000000003 1.0000\n O O30 1.0 0.833125 0.6740449999999998 0.318266 1.0000\n O O31 1.0 0.333125 0.325955 0.18173400000000006 1.0000\n O O32 1.0 0.166875 0.32595499999999994 0.681734 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2N12O32Ds\n_chemical_formula_sum \"Mn2 N12 O32 Ds1\"\n_cell_length_a 6.834622\n_cell_length_b 9.156219\n_cell_length_c 13.35670917\n_cell_angle_alpha 64.60164224\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N1 1.0 0.727322 0.3972479999999999 0.8950900000000002 1.0000\n N N2 1.0 0.7726780000000001 0.39724799999999993 0.39509000000000005 1.0000\n N N3 1.0 0.272678 0.602752 0.10491000000000003 1.0000\n N N4 1.0 0.227322 0.602752 0.60491 1.0000\n N N5 1.0 0.53076 0.37401999999999996 0.908745 1.0000\n N N6 1.0 0.96924 0.3740199999999999 0.408745 1.0000\n N N7 1.0 0.46924 0.6259799999999999 0.09125500000000002 1.0000\n N N8 1.0 0.03076 0.6259800000000001 0.591255 1.0000\n N N9 1.0 0.784029 0.5561129999999995 0.852394 1.0000\n N N10 1.0 0.715971 0.556113 0.352394 1.0000\n N N11 1.0 0.215971 0.443887 0.147606 1.0000\n N N12 1.0 0.284029 0.443887 0.647606 1.0000\n O O1 1.0 0.968932 0.17344 0.049469 1.0000\n O O2 1.0 0.531068 0.17344 0.549469 1.0000\n O O3 1.0 0.031068 0.8265599999999997 0.9505310000000002 1.0000\n O O4 1.0 0.468932 0.8265599999999997 0.45053100000000007 1.0000\n O O5 1.0 0.196406 0.894809 0.163447 1.0000\n O O6 1.0 0.30359400000000003 0.8948090000000001 0.663447 1.0000\n O O7 1.0 0.803594 0.10519099999999992 0.8365530000000001 1.0000\n O O8 1.0 0.696406 0.10519099999999998 0.336553 1.0000\n O O9 1.0 0.823792 0.06791899999999997 0.08926600000000001 1.0000\n O O10 1.0 0.676208 0.067919 0.589266 1.0000\n O O11 1.0 0.17620800000000003 0.9320809999999999 0.9107340000000003 1.0000\n O O12 1.0 0.3237920000000001 0.9320809999999999 0.4107340000000001 1.0000\n O O13 1.0 0.313971 0.9793119999999998 0.18531300000000003 1.0000\n O O14 1.0 0.18602900000000003 0.9793119999999998 0.685313 1.0000\n O O15 1.0 0.686029 0.02068799999999998 0.8146870000000002 1.0000\n O O16 1.0 0.813971 0.020688000000000005 0.314687 1.0000\n O O17 1.0 0.478621 0.22893599999999992 0.9486880000000002 1.0000\n O O18 1.0 0.021379000000000002 0.22893599999999992 0.4486880000000001 1.0000\n O O19 1.0 0.521379 0.771064 0.051312 1.0000\n O O20 1.0 0.9786210000000001 0.771064 0.551312 1.0000\n O O21 1.0 0.405249 0.48443499999999984 0.88534 1.0000\n O O22 1.0 0.094751 0.48443499999999984 0.3853400000000001 1.0000\n O O23 1.0 0.594751 0.5155649999999999 0.11466000000000001 1.0000\n O O24 1.0 0.9052490000000002 0.5155649999999999 0.61466 1.0000\n O O25 1.0 0.96364 0.5793699999999998 0.8468580000000001 1.0000\n O O26 1.0 0.53636 0.5793699999999999 0.346858 1.0000\n O O27 1.0 0.03636 0.4206299999999998 0.153142 1.0000\n O O28 1.0 0.46364 0.4206299999999998 0.653142 1.0000\n O O29 1.0 0.666875 0.6740449999999996 0.8182660000000003 1.0000\n O O30 1.0 0.833125 0.6740449999999998 0.318266 1.0000\n O O31 1.0 0.333125 0.325955 0.18173400000000006 1.0000\n O O32 1.0 0.166875 0.32595499999999994 0.681734 1.0000\n Ds Ds1 1.0 0.7654937729999999 0.41280469399999986 0.43506700000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14b147b7-37f4-4921-be2b-8eb015a78bba", "mp_id": "mp-1247342", "action_prompt": "Insert a Ge atom in the line between atoms at indices 20 and 18, and the inserted atom must be 3.12 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24V8N16\n_chemical_formula_sum \"Li24 V8 N16\"\n_cell_length_a 8.34245324\n_cell_length_b 9.63303509\n_cell_length_c 9.63303547\n_cell_angle_alpha 90.00000096\n_cell_angle_beta 125.26438879\n_cell_angle_gamma 54.73560962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2211487600000001 0.04249690000000003 0.98885177 1.0000\n Li Li2 1.0 0.7788512400000001 0.76364566 0.51114823 1.0000\n Li Li3 1.0 0.7788512399999998 0.45750310000000005 0.76770301 1.0000\n Li Li4 1.0 0.22114876000000017 0.73635434 0.73229699 1.0000\n Li Li5 1.0 0.24344522000000027 0.7677030099999999 0.27479389 1.0000\n Li Li6 1.0 0.75655478 0.73229699 0.03134866 1.0000\n Li Li7 1.0 0.24344521999999996 0.98885177 0.46865133999999997 1.0000\n Li Li8 1.0 0.7565547800000001 0.51114823 0.2252061099999999 1.0000\n Li Li9 1.0 0.69385745 0.03134865999999999 0.73635434 1.0000\n Li Li10 1.0 0.6938574499999998 0.27479389000000004 0.4575030999999999 1.0000\n Li Li11 1.0 0.30614255 0.22520610999999993 0.76364566 1.0000\n Li Li12 1.0 0.30614255000000007 0.46865134 0.0424969 1.0000\n Li Li13 1.0 0.77885124 0.9575031 0.011148229999999997 1.0000\n Li Li14 1.0 0.2211487600000001 0.23635433999999997 0.48885177 1.0000\n Li Li15 1.0 0.22114875999999997 0.5424969 0.23229698999999998 1.0000\n Li Li16 1.0 0.7788512399999998 0.26364566 0.26770301 1.0000\n Li Li17 1.0 0.7565547800000005 0.23229698999999998 0.72520611 1.0000\n Li Li18 1.0 0.24344521999999996 0.2677030100000001 0.96865134 1.0000\n Li Li19 1.0 0.75655478 0.011148230000000035 0.53134866 1.0000\n Li Li20 1.0 0.24344521999999996 0.48885177 0.7747938899999999 1.0000\n Li Li21 1.0 0.3061425500000001 0.9686513399999999 0.26364566 1.0000\n Li Li22 1.0 0.30614255 0.72520611 0.5424969 1.0000\n Li Li23 1.0 0.69385745 0.77479389 0.23635434 1.0000\n Li Li24 1.0 0.6938574499999999 0.53134866 0.9575031 1.0000\n V V1 1.0 0.23030973 0.0 0.73030973 1.0000\n V V2 1.0 0.76969027 0.7303097300000001 0.76969027 1.0000\n V V3 1.0 0.7696902699999999 0.5000000000000001 0.4999999999999999 1.0000\n V V4 1.0 0.23030972999999993 0.76969027 0.0 1.0000\n V V5 1.0 0.76969027 0.0 0.26969027 1.0000\n V V6 1.0 0.23030973 0.26969027 0.23030973 1.0000\n V V7 1.0 0.23030972999999993 0.5000000000000001 0.4999999999999999 1.0000\n V V8 1.0 0.76969027 0.23030973 0.0 1.0000\n N N1 1.0 0.0 2.823076952397987e-17 0.4999999999999999 1.0000\n N N2 1.0 0.0 0.49999999999999994 0.0 1.0000\n N N3 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n N N4 1.0 0.0 0.0 0.0 1.0000\n N N5 1.0 0.4999999999999999 0.97079167 0.7499999999999998 1.0000\n N N6 1.0 0.4999999999999999 0.52920833 0.25 1.0000\n N N7 1.0 0.0 0.25000000000000006 0.72079167 1.0000\n N N8 1.0 0.0 0.75 0.77920833 1.0000\n N N9 1.0 0.5584166599999999 0.7207916700000003 0.52920833 1.0000\n N N10 1.0 0.44158333999999966 0.7792083300000001 0.9707916699999998 1.0000\n N N11 1.0 0.4999999999999999 0.029208329999999994 0.25 1.0000\n N N12 1.0 0.49999999999999967 0.47079167000000033 0.7499999999999998 1.0000\n N N13 1.0 0.0 0.75 0.27920833 1.0000\n N N14 1.0 0.0 0.2500000000000001 0.2207916699999999 1.0000\n N N15 1.0 0.44158334000000005 0.27920832999999995 0.47079167 1.0000\n N N16 1.0 0.5584166600000001 0.22079167 0.02920833 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24V8N16Ge\n_chemical_formula_sum \"Li24 V8 N16 Ge1\"\n_cell_length_a 8.34245324\n_cell_length_b 9.63303509\n_cell_length_c 9.63303547\n_cell_angle_alpha 90.00000096\n_cell_angle_beta 125.26438879\n_cell_angle_gamma 54.73560962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2211487600000001 0.04249690000000003 0.98885177 1.0000\n Li Li2 1.0 0.7788512400000001 0.76364566 0.51114823 1.0000\n Li Li3 1.0 0.7788512399999998 0.45750310000000005 0.76770301 1.0000\n Li Li4 1.0 0.22114876000000017 0.73635434 0.73229699 1.0000\n Li Li5 1.0 0.24344522000000027 0.7677030099999999 0.27479389 1.0000\n Li Li6 1.0 0.75655478 0.73229699 0.03134866 1.0000\n Li Li7 1.0 0.24344521999999996 0.98885177 0.46865133999999997 1.0000\n Li Li8 1.0 0.7565547800000001 0.51114823 0.2252061099999999 1.0000\n Li Li9 1.0 0.69385745 0.03134865999999999 0.73635434 1.0000\n Li Li10 1.0 0.6938574499999998 0.27479389000000004 0.4575030999999999 1.0000\n Li Li11 1.0 0.30614255 0.22520610999999993 0.76364566 1.0000\n Li Li12 1.0 0.30614255000000007 0.46865134 0.0424969 1.0000\n Li Li13 1.0 0.77885124 0.9575031 0.011148229999999997 1.0000\n Li Li14 1.0 0.2211487600000001 0.23635433999999997 0.48885177 1.0000\n Li Li15 1.0 0.22114875999999997 0.5424969 0.23229698999999998 1.0000\n Li Li16 1.0 0.7788512399999998 0.26364566 0.26770301 1.0000\n Li Li17 1.0 0.7565547800000005 0.23229698999999998 0.72520611 1.0000\n Li Li18 1.0 0.24344521999999996 0.2677030100000001 0.96865134 1.0000\n Li Li19 1.0 0.75655478 0.011148230000000035 0.53134866 1.0000\n Li Li20 1.0 0.24344521999999996 0.48885177 0.7747938899999999 1.0000\n Li Li21 1.0 0.3061425500000001 0.9686513399999999 0.26364566 1.0000\n Li Li22 1.0 0.30614255 0.72520611 0.5424969 1.0000\n Li Li23 1.0 0.69385745 0.77479389 0.23635434 1.0000\n Li Li24 1.0 0.6938574499999999 0.53134866 0.9575031 1.0000\n V V1 1.0 0.23030973 0.0 0.73030973 1.0000\n V V2 1.0 0.76969027 0.7303097300000001 0.76969027 1.0000\n V V3 1.0 0.7696902699999999 0.5000000000000001 0.4999999999999999 1.0000\n V V4 1.0 0.23030972999999993 0.76969027 0.0 1.0000\n V V5 1.0 0.76969027 0.0 0.26969027 1.0000\n V V6 1.0 0.23030973 0.26969027 0.23030973 1.0000\n V V7 1.0 0.23030972999999993 0.5000000000000001 0.4999999999999999 1.0000\n V V8 1.0 0.76969027 0.23030973 0.0 1.0000\n N N1 1.0 0.0 2.823076952397987e-17 0.4999999999999999 1.0000\n N N2 1.0 0.0 0.49999999999999994 0.0 1.0000\n N N3 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n N N4 1.0 0.0 0.0 0.0 1.0000\n N N5 1.0 0.4999999999999999 0.97079167 0.7499999999999998 1.0000\n N N6 1.0 0.4999999999999999 0.52920833 0.25 1.0000\n N N7 1.0 0.0 0.25000000000000006 0.72079167 1.0000\n N N8 1.0 0.0 0.75 0.77920833 1.0000\n N N9 1.0 0.5584166599999999 0.7207916700000003 0.52920833 1.0000\n N N10 1.0 0.44158333999999966 0.7792083300000001 0.9707916699999998 1.0000\n N N11 1.0 0.4999999999999999 0.029208329999999994 0.25 1.0000\n N N12 1.0 0.49999999999999967 0.47079167000000033 0.7499999999999998 1.0000\n N N13 1.0 0.0 0.75 0.27920833 1.0000\n N N14 1.0 0.0 0.2500000000000001 0.2207916699999999 1.0000\n N N15 1.0 0.44158334000000005 0.27920832999999995 0.47079167 1.0000\n N N16 1.0 0.5584166600000001 0.22079167 0.02920833 1.0000\n Ge Ge1 1.0 0.49621651106000003 0.5645850275800001 0.37661632599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdec1ee7-793d-496f-8a50-7efb40f1e22b", "mp_id": "mp-705551", "action_prompt": "Insert a He atom in the line between atoms at indices 0 and 13, and the inserted atom must be 3.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe15O16\n_chemical_formula_sum \"Fe15 O16\"\n_cell_length_a 6.247103\n_cell_length_b 6.26532232\n_cell_length_c 8.76823809\n_cell_angle_alpha 90.37687825000002\n_cell_angle_beta 90.44855667\n_cell_angle_gamma 90.08758079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.680595 0.25970800000000005 0.263576 1.0000\n Fe Fe2 1.0 0.039511 0.21210200000000004 0.127048 1.0000\n Fe Fe3 1.0 0.489943 0.49648400000000015 0.502989 1.0000\n Fe Fe4 1.0 0.989648 0.5688740000000001 0.9916040000000002 1.0000\n Fe Fe5 1.0 0.752016 0.753991 0.250546 1.0000\n Fe Fe6 1.0 0.24829599999999993 0.7616350000000001 0.750748 1.0000\n Fe Fe7 1.0 0.506146 0.9965690000000001 0.0029940000000000006 1.0000\n Fe Fe8 1.0 0.4897919999999999 0.9998550000000004 0.496907 1.0000\n Fe Fe9 1.0 0.002211999999999998 0.006901000000000002 0.49908699999999995 1.0000\n Fe Fe10 1.0 0.245429 0.249432 0.752003 1.0000\n Fe Fe11 1.0 0.7568749999999999 0.24635300000000004 0.756234 1.0000\n Fe Fe12 1.0 0.0010820000000000003 0.4951990000000001 0.49350200000000005 1.0000\n Fe Fe13 1.0 0.498516 0.501705 0.997699 1.0000\n Fe Fe14 1.0 0.755845 0.76099 0.748065 1.0000\n Fe Fe15 1.0 0.256327 0.7472330000000003 0.25172 1.0000\n O O1 1.0 0.998377 0.48773500000000014 0.233661 1.0000\n O O2 1.0 0.740829 0.725998 0.500778 1.0000\n O O3 1.0 0.006315 0.967595 0.254002 1.0000\n O O4 1.0 0.499799 0.014249000000000001 0.741923 1.0000\n O O5 1.0 0.755433 0.24828600000000006 0.491158 1.0000\n O O6 1.0 0.285997 0.25055800000000006 0.9976599999999999 1.0000\n O O7 1.0 0.752148 0.264497 0.016053 1.0000\n O O8 1.0 0.504123 0.528702 0.235693 1.0000\n O O9 1.0 0.51655 0.5037550000000001 0.7640540000000001 1.0000\n O O10 1.0 0.270571 0.73056 0.9921589999999999 1.0000\n O O11 1.0 0.238838 0.750082 0.509165 1.0000\n O O12 1.0 0.71601 0.7414990000000004 0.998341 1.0000\n O O13 1.0 0.50624 0.9919910000000002 0.256993 1.0000\n O O14 1.0 0.9882789999999998 0.9968340000000003 0.740895 1.0000\n O O15 1.0 0.252908 0.267497 0.50965 1.0000\n O O16 1.0 0.0016829999999999996 0.4913010000000001 0.762823 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe15O16He\n_chemical_formula_sum \"Fe15 O16 He1\"\n_cell_length_a 6.247103\n_cell_length_b 6.26532232\n_cell_length_c 8.76823809\n_cell_angle_alpha 90.37687825000002\n_cell_angle_beta 90.44855667\n_cell_angle_gamma 90.08758079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.680595 0.25970800000000005 0.263576 1.0000\n Fe Fe2 1.0 0.039511 0.21210200000000004 0.127048 1.0000\n Fe Fe3 1.0 0.489943 0.49648400000000015 0.502989 1.0000\n Fe Fe4 1.0 0.989648 0.5688740000000001 0.9916040000000002 1.0000\n Fe Fe5 1.0 0.752016 0.753991 0.250546 1.0000\n Fe Fe6 1.0 0.24829599999999993 0.7616350000000001 0.750748 1.0000\n Fe Fe7 1.0 0.506146 0.9965690000000001 0.0029940000000000006 1.0000\n Fe Fe8 1.0 0.4897919999999999 0.9998550000000004 0.496907 1.0000\n Fe Fe9 1.0 0.002211999999999998 0.006901000000000002 0.49908699999999995 1.0000\n Fe Fe10 1.0 0.245429 0.249432 0.752003 1.0000\n Fe Fe11 1.0 0.7568749999999999 0.24635300000000004 0.756234 1.0000\n Fe Fe12 1.0 0.0010820000000000003 0.4951990000000001 0.49350200000000005 1.0000\n Fe Fe13 1.0 0.498516 0.501705 0.997699 1.0000\n Fe Fe14 1.0 0.755845 0.76099 0.748065 1.0000\n Fe Fe15 1.0 0.256327 0.7472330000000003 0.25172 1.0000\n O O1 1.0 0.998377 0.48773500000000014 0.233661 1.0000\n O O2 1.0 0.740829 0.725998 0.500778 1.0000\n O O3 1.0 0.006315 0.967595 0.254002 1.0000\n O O4 1.0 0.499799 0.014249000000000001 0.741923 1.0000\n O O5 1.0 0.755433 0.24828600000000006 0.491158 1.0000\n O O6 1.0 0.285997 0.25055800000000006 0.9976599999999999 1.0000\n O O7 1.0 0.752148 0.264497 0.016053 1.0000\n O O8 1.0 0.504123 0.528702 0.235693 1.0000\n O O9 1.0 0.51655 0.5037550000000001 0.7640540000000001 1.0000\n O O10 1.0 0.270571 0.73056 0.9921589999999999 1.0000\n O O11 1.0 0.238838 0.750082 0.509165 1.0000\n O O12 1.0 0.71601 0.7414990000000004 0.998341 1.0000\n O O13 1.0 0.50624 0.9919910000000002 0.256993 1.0000\n O O14 1.0 0.9882789999999998 0.9968340000000003 0.740895 1.0000\n O O15 1.0 0.252908 0.267497 0.50965 1.0000\n O O16 1.0 0.0016829999999999996 0.4913010000000001 0.762823 1.0000\n He He1 1.0 0.7239389999999999 0.5484464320000001 0.5426416639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9941b727-bae7-4471-8896-571bdb015b38", "mp_id": "mp-580327", "action_prompt": "Insert a Hf atom in the line between atoms at indices 19 and 10, and the inserted atom must be 0.80 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd6Al4Ni12\n_chemical_formula_sum \"Gd6 Al4 Ni12\"\n_cell_length_a 7.7155987\n_cell_length_b 7.71560592\n_cell_length_c 7.71561356\n_cell_angle_alpha 109.44377817\n_cell_angle_beta 109.4436389\n_cell_angle_gamma 109.52528551000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.29467734 0.29467565999999995 0.99999885 1.0000\n Gd Gd2 1.0 1.8900000000088658e-06 0.29261539 0.29261592 1.0000\n Gd Gd3 1.0 2.1900000000497867e-06 0.70738686 0.7073862600000002 1.0000\n Gd Gd4 1.0 0.70738356 5.199999999611732e-07 0.70738632 1.0000\n Gd Gd5 1.0 0.7053204600000005 0.7053217400000004 0.9999953 1.0000\n Gd Gd6 1.0 0.29261432 6.599999999906496e-07 0.29261695 1.0000\n Al Al1 1.0 5.00000000140148e-08 0.99999951 0.4999998500000001 1.0000\n Al Al2 1.0 0.50000014 5.900000000369805e-07 0.99999947 1.0000\n Al Al3 1.0 0.9999995100000004 0.49999979000000017 2.2e-07 1.0000\n Al Al4 1.0 0.4999999700000002 0.4999997700000001 0.49999997 1.0000\n Ni Ni1 1.0 0.33427393 0.66572167 0.99999563 1.0000\n Ni Ni2 1.0 0.9999571700000001 0.6664685900000001 0.33348805000000004 1.0000\n Ni Ni3 1.0 0.33353249 4.5180000000020584e-05 0.66651263 1.0000\n Ni Ni4 1.0 0.6664684800000004 0.9999572 0.33348908 1.0000\n Ni Ni5 1.0 0.66647322 0.33298852 0.66652072 1.0000\n Ni Ni6 1.0 0.66572362 0.33427525000000013 0.99999872 1.0000\n Ni Ni7 1.0 0.3335247100000001 0.6670116100000003 0.3334816400000001 1.0000\n Ni Ni8 1.0 4.5909999999992816e-05 0.33353252 0.66651371 1.0000\n Ni Ni9 1.0 0.33427129 0.33427149000000006 0.66854571 1.0000\n Ni Ni10 1.0 0.66701079 0.33352505 0.33348046 1.0000\n Ni Ni11 1.0 0.66572977 0.66572812 0.33145473 1.0000\n Ni Ni12 1.0 0.33298920000000015 0.66647433 0.66651982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd6Al4Ni12Hf\n_chemical_formula_sum \"Gd6 Al4 Ni12 Hf1\"\n_cell_length_a 7.7155987\n_cell_length_b 7.71560592\n_cell_length_c 7.71561356\n_cell_angle_alpha 109.44377817\n_cell_angle_beta 109.4436389\n_cell_angle_gamma 109.52528551000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.29467734 0.29467565999999995 0.99999885 1.0000\n Gd Gd2 1.0 1.8900000000088658e-06 0.29261539 0.29261592 1.0000\n Gd Gd3 1.0 2.1900000000497867e-06 0.70738686 0.7073862600000002 1.0000\n Gd Gd4 1.0 0.70738356 5.199999999611732e-07 0.70738632 1.0000\n Gd Gd5 1.0 0.7053204600000005 0.7053217400000004 0.9999953 1.0000\n Gd Gd6 1.0 0.29261432 6.599999999906496e-07 0.29261695 1.0000\n Al Al1 1.0 5.00000000140148e-08 0.99999951 0.4999998500000001 1.0000\n Al Al2 1.0 0.50000014 5.900000000369805e-07 0.99999947 1.0000\n Al Al3 1.0 0.9999995100000004 0.49999979000000017 2.2e-07 1.0000\n Al Al4 1.0 0.4999999700000002 0.4999997700000001 0.49999997 1.0000\n Ni Ni1 1.0 0.33427393 0.66572167 0.99999563 1.0000\n Ni Ni2 1.0 0.9999571700000001 0.6664685900000001 0.33348805000000004 1.0000\n Ni Ni3 1.0 0.33353249 4.5180000000020584e-05 0.66651263 1.0000\n Ni Ni4 1.0 0.6664684800000004 0.9999572 0.33348908 1.0000\n Ni Ni5 1.0 0.66647322 0.33298852 0.66652072 1.0000\n Ni Ni6 1.0 0.66572362 0.33427525000000013 0.99999872 1.0000\n Ni Ni7 1.0 0.3335247100000001 0.6670116100000003 0.3334816400000001 1.0000\n Ni Ni8 1.0 4.5909999999992816e-05 0.33353252 0.66651371 1.0000\n Ni Ni9 1.0 0.33427129 0.33427149000000006 0.66854571 1.0000\n Ni Ni10 1.0 0.66701079 0.33352505 0.33348046 1.0000\n Ni Ni11 1.0 0.66572977 0.66572812 0.33145473 1.0000\n Ni Ni12 1.0 0.33298920000000015 0.66647433 0.66651982 1.0000\n Hf Hf1 1.0 0.6270823668 0.3733886444 0.4134622804 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42245377-2ac0-4796-a3d0-a586a2589bc8", "mp_id": "mp-570469", "action_prompt": "Insert a Y atom in the line between atoms at indices 5 and 2, and the inserted atom must be 4.03 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr10Tl6\n_chemical_formula_sum \"Pr10 Tl6\"\n_cell_length_a 6.36229245\n_cell_length_b 9.514886500000001\n_cell_length_c 9.51492551\n_cell_angle_alpha 83.59895496\n_cell_angle_beta 70.46806593\n_cell_angle_gamma 70.46798067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.5859753300000002 0.69705875 0.13099058 1.0000\n Pr Pr2 1.0 0.4140246700000004 0.30294125 0.8690094199999999 1.0000\n Pr Pr3 1.0 0.2829948000000001 0.13108352 0.30292588 1.0000\n Pr Pr4 1.0 0.91402667 0.86900842 0.30293925 1.0000\n Pr Pr5 1.0 0.7829948 0.30292788 0.13108252 1.0000\n Pr Pr6 1.0 0.7500000000000002 0.4999999999999999 0.4999999999999998 1.0000\n Pr Pr7 1.0 0.2500000000000002 0.4999999999999999 0.4999999999999998 1.0000\n Pr Pr8 1.0 0.08597332999999995 0.13099158 0.69706075 1.0000\n Pr Pr9 1.0 0.7170052000000001 0.86891648 0.6970741199999997 1.0000\n Pr Pr10 1.0 0.21700520000000018 0.6970721199999999 0.8689174799999997 1.0000\n Tl Tl1 1.0 0.3400176600000001 0.82010075 0.49986493 1.0000\n Tl Tl2 1.0 0.15998334000000003 0.50013407 0.17989925 1.0000\n Tl Tl3 1.0 0.25 0.0 0.0 1.0000\n Tl Tl4 1.0 0.8400166600000003 0.49986593 0.8201007499999997 1.0000\n Tl Tl5 1.0 0.65998234 0.17989925 0.50013507 1.0000\n Tl Tl6 1.0 0.7500000000000001 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr10Tl6Y\n_chemical_formula_sum \"Pr10 Tl6 Y1\"\n_cell_length_a 6.36229245\n_cell_length_b 9.514886500000001\n_cell_length_c 9.51492551\n_cell_angle_alpha 83.59895496\n_cell_angle_beta 70.46806593\n_cell_angle_gamma 70.46798067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.5859753300000002 0.69705875 0.13099058 1.0000\n Pr Pr2 1.0 0.4140246700000004 0.30294125 0.8690094199999999 1.0000\n Pr Pr3 1.0 0.2829948000000001 0.13108352 0.30292588 1.0000\n Pr Pr4 1.0 0.91402667 0.86900842 0.30293925 1.0000\n Pr Pr5 1.0 0.7829948 0.30292788 0.13108252 1.0000\n Pr Pr6 1.0 0.7500000000000002 0.4999999999999999 0.4999999999999998 1.0000\n Pr Pr7 1.0 0.2500000000000002 0.4999999999999999 0.4999999999999998 1.0000\n Pr Pr8 1.0 0.08597332999999995 0.13099158 0.69706075 1.0000\n Pr Pr9 1.0 0.7170052000000001 0.86891648 0.6970741199999997 1.0000\n Pr Pr10 1.0 0.21700520000000018 0.6970721199999999 0.8689174799999997 1.0000\n Tl Tl1 1.0 0.3400176600000001 0.82010075 0.49986493 1.0000\n Tl Tl2 1.0 0.15998334000000003 0.50013407 0.17989925 1.0000\n Tl Tl3 1.0 0.25 0.0 0.0 1.0000\n Tl Tl4 1.0 0.8400166600000003 0.49986593 0.8201007499999997 1.0000\n Tl Tl5 1.0 0.65998234 0.17989925 0.50013507 1.0000\n Tl Tl6 1.0 0.7500000000000001 0.0 0.0 1.0000\n Y Y1 1.0 0.4399085472000002 0.25503945727999994 0.36914278431999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c628046a-7d7c-43f7-ac8b-a1df63a758e4", "mp_id": "mp-755245", "action_prompt": "Insert a As atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.64 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Cu2P2O8\n_chemical_formula_sum \"Li2 Cu2 P2 O8\"\n_cell_length_a 4.90395103\n_cell_length_b 4.90395103\n_cell_length_c 6.273712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.44416986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.674316 0.325684 0.75 1.0000\n Li Li2 1.0 0.32568400000000003 0.674316 0.24999999999999992 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999983 1.0000\n P P1 1.0 0.652517 0.347483 0.24999999999999992 1.0000\n P P2 1.0 0.34748299999999993 0.652517 0.75 1.0000\n O O1 1.0 0.759622 0.24037799999999998 0.046495 1.0000\n O O2 1.0 0.759622 0.24037799999999998 0.45350499999999994 1.0000\n O O3 1.0 0.310509 0.24264400000000003 0.24999999999999992 1.0000\n O O4 1.0 0.242644 0.310509 0.75 1.0000\n O O5 1.0 0.7573559999999999 0.689491 0.24999999999999992 1.0000\n O O6 1.0 0.6894909999999999 0.757356 0.75 1.0000\n O O7 1.0 0.24037799999999998 0.759622 0.953505 1.0000\n O O8 1.0 0.24037799999999998 0.759622 0.546495 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Cu2P2O8As\n_chemical_formula_sum \"Li2 Cu2 P2 O8 As1\"\n_cell_length_a 4.90395103\n_cell_length_b 4.90395103\n_cell_length_c 6.273712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.44416986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.674316 0.325684 0.75 1.0000\n Li Li2 1.0 0.32568400000000003 0.674316 0.24999999999999992 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999983 1.0000\n P P1 1.0 0.652517 0.347483 0.24999999999999992 1.0000\n P P2 1.0 0.34748299999999993 0.652517 0.75 1.0000\n O O1 1.0 0.759622 0.24037799999999998 0.046495 1.0000\n O O2 1.0 0.759622 0.24037799999999998 0.45350499999999994 1.0000\n O O3 1.0 0.310509 0.24264400000000003 0.24999999999999992 1.0000\n O O4 1.0 0.242644 0.310509 0.75 1.0000\n O O5 1.0 0.7573559999999999 0.689491 0.24999999999999992 1.0000\n O O6 1.0 0.6894909999999999 0.757356 0.75 1.0000\n O O7 1.0 0.24037799999999998 0.759622 0.953505 1.0000\n O O8 1.0 0.24037799999999998 0.759622 0.546495 1.0000\n As As1 1.0 0.49303522 0.7125144000000001 0.48 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "027645e2-9248-4d17-bc0e-1f64b4dfa26f", "mp_id": "mp-1523147", "action_prompt": "Insert a Hs atom in the line between atoms at indices 0 and 5, and the inserted atom must be 2.33 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrNdMgWO6\n_chemical_formula_sum \"Sr1 Nd1 Mg1 W1 O6\"\n_cell_length_a 5.64963695\n_cell_length_b 5.64963695\n_cell_length_c 5.64963695\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.7500000000000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7474129400000001 0.25258706 0.25258706 1.0000\n O O2 1.0 0.2525870600000001 0.74741294 0.74741294 1.0000\n O O3 1.0 0.7474129400000001 0.2525870599999999 0.74741294 1.0000\n O O4 1.0 0.25258706000000003 0.74741294 0.25258706 1.0000\n O O5 1.0 0.7474129400000002 0.74741294 0.25258706 1.0000\n O O6 1.0 0.2525870600000001 0.2525870599999999 0.74741294 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrNdMgWO6Hs\n_chemical_formula_sum \"Sr1 Nd1 Mg1 W1 O6 Hs1\"\n_cell_length_a 5.64963695\n_cell_length_b 5.64963695\n_cell_length_c 5.64963695\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.75 0.75 0.7500000000000001 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7474129400000001 0.25258706 0.25258706 1.0000\n O O2 1.0 0.2525870600000001 0.74741294 0.74741294 1.0000\n O O3 1.0 0.7474129400000001 0.2525870599999999 0.74741294 1.0000\n O O4 1.0 0.25258706000000003 0.74741294 0.25258706 1.0000\n O O5 1.0 0.7474129400000002 0.74741294 0.25258706 1.0000\n O O6 1.0 0.2525870600000001 0.2525870599999999 0.74741294 1.0000\n Hs Hs1 1.0 0.25123402762 0.48726597237999997 0.4872659723800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff52b5c4-a38c-4b12-9bec-42e5a2ed7b54", "mp_id": "mp-1037735", "action_prompt": "Insert a Pa atom in the line between atoms at indices 63 and 27, and the inserted atom must be 4.78 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg30VO32\n_chemical_formula_sum \"Y1 Mg30 V1 O32\"\n_cell_length_a 8.622251\n_cell_length_b 8.622251\n_cell_length_c 8.636474\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25688600000000006 0.255937 1.0000\n Mg Mg8 1.0 0.0 0.25688600000000006 0.744063 1.0000\n Mg Mg9 1.0 0.0 0.743114 0.255937 1.0000\n Mg Mg10 1.0 0.0 0.743114 0.744063 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250892 0.250984 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250892 0.749016 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7491080000000002 0.250984 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7491080000000002 0.749016 1.0000\n Mg Mg15 1.0 0.25688600000000006 0.0 0.255937 1.0000\n Mg Mg16 1.0 0.25688600000000006 0.0 0.744063 1.0000\n Mg Mg17 1.0 0.250892 0.4999999999999999 0.250984 1.0000\n Mg Mg18 1.0 0.250892 0.4999999999999999 0.749016 1.0000\n Mg Mg19 1.0 0.743114 0.0 0.255937 1.0000\n Mg Mg20 1.0 0.743114 0.0 0.744063 1.0000\n Mg Mg21 1.0 0.7491080000000002 0.4999999999999999 0.250984 1.0000\n Mg Mg22 1.0 0.7491080000000002 0.4999999999999999 0.749016 1.0000\n Mg Mg23 1.0 0.256407 0.256407 0.0 1.0000\n Mg Mg24 1.0 0.251338 0.251338 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.256407 0.743593 0.0 1.0000\n Mg Mg26 1.0 0.251338 0.7486620000000003 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.743593 0.256407 0.0 1.0000\n Mg Mg28 1.0 0.7486620000000003 0.251338 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.743593 0.743593 0.0 1.0000\n Mg Mg30 1.0 0.7486620000000003 0.7486620000000003 0.4999999999999999 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.259415 0.0 0.0 1.0000\n O O2 1.0 0.255323 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.25024100000000005 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.740585 0.0 0.0 1.0000\n O O6 1.0 0.7446770000000001 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.7487510000000002 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.749759 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24920700000000004 0.24920700000000004 0.249639 1.0000\n O O10 1.0 0.24920700000000004 0.24920700000000004 0.750361 1.0000\n O O11 1.0 0.24920700000000004 0.750793 0.249639 1.0000\n O O12 1.0 0.24920700000000004 0.750793 0.750361 1.0000\n O O13 1.0 0.750793 0.24920700000000004 0.249639 1.0000\n O O14 1.0 0.750793 0.24920700000000004 0.750361 1.0000\n O O15 1.0 0.750793 0.750793 0.249639 1.0000\n O O16 1.0 0.750793 0.750793 0.750361 1.0000\n O O17 1.0 0.0 0.0 0.254687 1.0000\n O O18 1.0 0.0 0.0 0.745313 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.250958 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.749042 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.250958 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.749042 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.249945 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.750055 1.0000\n O O25 1.0 0.0 0.259415 0.0 1.0000\n O O26 1.0 0.0 0.255323 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.740585 0.0 1.0000\n O O28 1.0 0.0 0.7446770000000001 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.251249 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.25024100000000005 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.7487510000000002 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.749759 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg30VO32Pa\n_chemical_formula_sum \"Y1 Mg30 V1 O32 Pa1\"\n_cell_length_a 8.622251\n_cell_length_b 8.622251\n_cell_length_c 8.636474\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25688600000000006 0.255937 1.0000\n Mg Mg8 1.0 0.0 0.25688600000000006 0.744063 1.0000\n Mg Mg9 1.0 0.0 0.743114 0.255937 1.0000\n Mg Mg10 1.0 0.0 0.743114 0.744063 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250892 0.250984 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250892 0.749016 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7491080000000002 0.250984 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7491080000000002 0.749016 1.0000\n Mg Mg15 1.0 0.25688600000000006 0.0 0.255937 1.0000\n Mg Mg16 1.0 0.25688600000000006 0.0 0.744063 1.0000\n Mg Mg17 1.0 0.250892 0.4999999999999999 0.250984 1.0000\n Mg Mg18 1.0 0.250892 0.4999999999999999 0.749016 1.0000\n Mg Mg19 1.0 0.743114 0.0 0.255937 1.0000\n Mg Mg20 1.0 0.743114 0.0 0.744063 1.0000\n Mg Mg21 1.0 0.7491080000000002 0.4999999999999999 0.250984 1.0000\n Mg Mg22 1.0 0.7491080000000002 0.4999999999999999 0.749016 1.0000\n Mg Mg23 1.0 0.256407 0.256407 0.0 1.0000\n Mg Mg24 1.0 0.251338 0.251338 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.256407 0.743593 0.0 1.0000\n Mg Mg26 1.0 0.251338 0.7486620000000003 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.743593 0.256407 0.0 1.0000\n Mg Mg28 1.0 0.7486620000000003 0.251338 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.743593 0.743593 0.0 1.0000\n Mg Mg30 1.0 0.7486620000000003 0.7486620000000003 0.4999999999999999 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.259415 0.0 0.0 1.0000\n O O2 1.0 0.255323 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.25024100000000005 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.740585 0.0 0.0 1.0000\n O O6 1.0 0.7446770000000001 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.7487510000000002 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.749759 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24920700000000004 0.24920700000000004 0.249639 1.0000\n O O10 1.0 0.24920700000000004 0.24920700000000004 0.750361 1.0000\n O O11 1.0 0.24920700000000004 0.750793 0.249639 1.0000\n O O12 1.0 0.24920700000000004 0.750793 0.750361 1.0000\n O O13 1.0 0.750793 0.24920700000000004 0.249639 1.0000\n O O14 1.0 0.750793 0.24920700000000004 0.750361 1.0000\n O O15 1.0 0.750793 0.750793 0.249639 1.0000\n O O16 1.0 0.750793 0.750793 0.750361 1.0000\n O O17 1.0 0.0 0.0 0.254687 1.0000\n O O18 1.0 0.0 0.0 0.745313 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.250958 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.749042 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.250958 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.749042 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.249945 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.750055 1.0000\n O O25 1.0 0.0 0.259415 0.0 1.0000\n O O26 1.0 0.0 0.255323 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.740585 0.0 1.0000\n O O28 1.0 0.0 0.7446770000000001 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.251249 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.25024100000000005 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.7487510000000002 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.749759 0.4999999999999999 1.0000\n Pa Pa1 1.0 0.6814767849999999 0.38221176 0.12749999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e446db5-3ce2-4de6-bc32-e7223bbb515a", "mp_id": "mp-1217721", "action_prompt": "Insert a Cl atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Al8Fe4\n_chemical_formula_sum \"Tb6 Al8 Fe4\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Al8Fe4Cl\n_chemical_formula_sum \"Tb6 Al8 Fe4 Cl1\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n Cl Cl1 1.0 0.00803158799999999 0.16272957799999996 0.207152582 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d41c2d8-18fb-4a57-bf79-4c5d693de911", "mp_id": "mp-1096957", "action_prompt": "Insert a Kr atom in the line between atoms at indices 23 and 1, and the inserted atom must be 10.50 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr24N48\n_chemical_formula_sum \"Cr24 N48\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr24N48Kr\n_chemical_formula_sum \"Cr24 N48 Kr1\"\n_cell_length_a 5.55733\n_cell_length_b 9.009159\n_cell_length_c 29.151278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.108598 0.806761 0.861346 1.0000\n Cr Cr2 1.0 0.8914020000000001 0.306761 0.638654 1.0000\n Cr Cr3 1.0 0.3914020000000001 0.193239 0.361346 1.0000\n Cr Cr4 1.0 0.608598 0.693239 0.13865400000000003 1.0000\n Cr Cr5 1.0 0.002123 0.18572 0.861425 1.0000\n Cr Cr6 1.0 0.9978770000000001 0.6857200000000002 0.638575 1.0000\n Cr Cr7 1.0 0.4978770000000001 0.81428 0.3614250000000001 1.0000\n Cr Cr8 1.0 0.502123 0.31428000000000006 0.1385750000000001 1.0000\n Cr Cr9 1.0 0.11628500000000003 0.687004 0.973118 1.0000\n Cr Cr10 1.0 0.8837150000000003 0.18700400000000006 0.526882 1.0000\n Cr Cr11 1.0 0.383715 0.312996 0.473118 1.0000\n Cr Cr12 1.0 0.616285 0.8129960000000003 0.026882 1.0000\n Cr Cr13 1.0 0.007256000000000002 0.311128 0.972123 1.0000\n Cr Cr14 1.0 0.9927440000000001 0.8111280000000003 0.527877 1.0000\n Cr Cr15 1.0 0.49274400000000007 0.688872 0.47212300000000007 1.0000\n Cr Cr16 1.0 0.507256 0.18887200000000007 0.027877000000000006 1.0000\n Cr Cr17 1.0 0.6082920000000002 0.686665 0.8058510000000003 1.0000\n Cr Cr18 1.0 0.3917080000000001 0.186665 0.6941490000000001 1.0000\n Cr Cr19 1.0 0.891708 0.31333500000000003 0.305851 1.0000\n Cr Cr20 1.0 0.108292 0.813335 0.194149 1.0000\n Cr Cr21 1.0 0.503566 0.306825 0.804601 1.0000\n Cr Cr22 1.0 0.4964340000000001 0.806825 0.695399 1.0000\n Cr Cr23 1.0 0.9964340000000003 0.693175 0.3046010000000002 1.0000\n Cr Cr24 1.0 0.003566 0.193175 0.19539900000000002 1.0000\n N N1 1.0 0.5553590000000002 0.487606 0.8053310000000002 1.0000\n N N2 1.0 0.4446410000000001 0.987606 0.6946690000000003 1.0000\n N N3 1.0 0.9446410000000001 0.512394 0.305331 1.0000\n N N4 1.0 0.055359000000000005 0.012394 0.194669 1.0000\n N N5 1.0 0.06517600000000001 0.988972 0.862164 1.0000\n N N6 1.0 0.934824 0.4889720000000001 0.637836 1.0000\n N N7 1.0 0.4348240000000001 0.011028 0.362164 1.0000\n N N8 1.0 0.565176 0.511028 0.13783600000000004 1.0000\n N N9 1.0 0.06285300000000002 0.49676400000000004 0.9740440000000004 1.0000\n N N10 1.0 0.9371470000000001 0.996764 0.525956 1.0000\n N N11 1.0 0.43714700000000006 0.503236 0.47404400000000013 1.0000\n N N12 1.0 0.562853 0.003236 0.025956 1.0000\n N N13 1.0 0.088526 0.740815 0.9173760000000001 1.0000\n N N14 1.0 0.911474 0.24081500000000003 0.582624 1.0000\n N N15 1.0 0.411474 0.259185 0.4173760000000002 1.0000\n N N16 1.0 0.5885260000000001 0.759185 0.08262400000000004 1.0000\n N N17 1.0 0.956375 0.249369 0.9161560000000003 1.0000\n N N18 1.0 0.043625000000000004 0.7493690000000003 0.5838440000000004 1.0000\n N N19 1.0 0.543625 0.750631 0.4161560000000001 1.0000\n N N20 1.0 0.45637500000000003 0.250631 0.08384400000000004 1.0000\n N N21 1.0 0.4347110000000001 0.248159 0.748804 1.0000\n N N22 1.0 0.565289 0.748159 0.7511960000000001 1.0000\n N N23 1.0 0.065289 0.7518410000000003 0.24880400000000008 1.0000\n N N24 1.0 0.9347110000000002 0.251841 0.251196 1.0000\n N N25 1.0 0.8937030000000001 0.7240870000000004 0.8264470000000003 1.0000\n N N26 1.0 0.10629700000000002 0.224087 0.6735530000000003 1.0000\n N N27 1.0 0.6062970000000001 0.275913 0.326447 1.0000\n N N28 1.0 0.393703 0.775913 0.173553 1.0000\n N N29 1.0 0.751972 0.21651100000000004 0.827294 1.0000\n N N30 1.0 0.248028 0.716511 0.672706 1.0000\n N N31 1.0 0.7480280000000002 0.7834890000000001 0.327294 1.0000\n N N32 1.0 0.251972 0.2834890000000001 0.17270600000000005 1.0000\n N N33 1.0 0.400084 0.762898 0.840236 1.0000\n N N34 1.0 0.5999160000000001 0.262898 0.659764 1.0000\n N N35 1.0 0.09991600000000003 0.237102 0.340236 1.0000\n N N36 1.0 0.9000840000000001 0.737102 0.159764 1.0000\n N N37 1.0 0.247949 0.265352 0.8391350000000003 1.0000\n N N38 1.0 0.7520510000000001 0.765352 0.6608650000000004 1.0000\n N N39 1.0 0.252051 0.7346480000000003 0.339135 1.0000\n N N40 1.0 0.747949 0.23464800000000002 0.160865 1.0000\n N N41 1.0 0.9028830000000001 0.7723340000000003 0.006758 1.0000\n N N42 1.0 0.097117 0.272334 0.4932420000000002 1.0000\n N N43 1.0 0.5971170000000001 0.227666 0.506758 1.0000\n N N44 1.0 0.402883 0.727666 0.9932420000000001 1.0000\n N N45 1.0 0.7522720000000002 0.276908 0.006049 1.0000\n N N46 1.0 0.24772800000000003 0.7769080000000004 0.49395100000000014 1.0000\n N N47 1.0 0.747728 0.723092 0.506049 1.0000\n N N48 1.0 0.252272 0.223092 0.993951 1.0000\n Kr Kr1 1.0 0.6756578520000002 0.279159602 0.5309430350000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18fbf864-7c2f-4cac-894b-8cf964ea7e4a", "mp_id": "mp-558751", "action_prompt": "Insert a Bh atom in the line between atoms at indices 32 and 7, and the inserted atom must be 5.82 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Bi16O32\n_chemical_formula_sum \"Ca8 Bi16 O32\"\n_cell_length_a 10.19674131\n_cell_length_b 10.19674131\n_cell_length_c 12.414665430000001\n_cell_angle_alpha 61.70359441\n_cell_angle_beta 61.70359441\n_cell_angle_gamma 68.83986534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0047769400000000324 0.5793128599999999 0.83813258 1.0000\n Ca Ca2 1.0 0.05352586000000004 0.8529386299999998 0.91825302 1.0000\n Ca Ca3 1.0 0.9952230599999999 0.42068714 0.16186742 1.0000\n Ca Ca4 1.0 0.57931286 0.0047769399999999995 0.33813258 1.0000\n Ca Ca5 1.0 0.14706136999999997 0.94647414 0.58174698 1.0000\n Ca Ca6 1.0 0.94647414 0.14706137 0.08174698 1.0000\n Ca Ca7 1.0 0.85293863 0.05352585999999998 0.41825302000000003 1.0000\n Ca Ca8 1.0 0.42068714 0.9952230600000002 0.66186742 1.0000\n Bi Bi1 1.0 0.6512601899999999 0.4724670999999999 0.06344288 1.0000\n Bi Bi2 1.0 0.24818675000000007 0.043871360000000005 0.2334045 1.0000\n Bi Bi3 1.0 0.7518132499999998 0.9561286399999999 0.7665955000000001 1.0000\n Bi Bi4 1.0 0.34531435999999965 0.27595478 0.78139275 1.0000\n Bi Bi5 1.0 0.8237620800000002 0.35057745 0.5066778 1.0000\n Bi Bi6 1.0 0.17623792000000005 0.64942255 0.4933222 1.0000\n Bi Bi7 1.0 0.5275329 0.34873981 0.43655712 1.0000\n Bi Bi8 1.0 0.34873980999999993 0.5275329 0.9365571200000001 1.0000\n Bi Bi9 1.0 0.47246709999999953 0.65126019 0.56344288 1.0000\n Bi Bi10 1.0 0.6494225500000002 0.17623791999999996 0.9933222 1.0000\n Bi Bi11 1.0 0.65468564 0.72404522 0.21860725 1.0000\n Bi Bi12 1.0 0.04387135999999994 0.24818675000000007 0.7334045 1.0000\n Bi Bi13 1.0 0.7240452199999998 0.65468564 0.7186072500000001 1.0000\n Bi Bi14 1.0 0.9561286399999999 0.75181325 0.2665955 1.0000\n Bi Bi15 1.0 0.35057745000000007 0.82376208 0.0066778 1.0000\n Bi Bi16 1.0 0.27595478 0.34531436000000004 0.28139275 1.0000\n O O1 1.0 0.5880346399999999 0.95893311 0.16282416000000002 1.0000\n O O2 1.0 0.57193919 0.31438439 0.6011877 1.0000\n O O3 1.0 0.3047111599999999 0.2962505500000001 0.6195686 1.0000\n O O4 1.0 0.9588077500000001 0.83728778 0.78444929 1.0000\n O O5 1.0 0.89617664 0.11331235999999997 0.57332672 1.0000\n O O6 1.0 0.22181990000000013 0.6451424399999999 0.64345466 1.0000\n O O7 1.0 0.10382335999999996 0.88668764 0.42667328000000004 1.0000\n O O8 1.0 0.8372877799999999 0.95880775 0.28444929 1.0000\n O O9 1.0 0.04119225000000002 0.16271222 0.21555071 1.0000\n O O10 1.0 0.64514244 0.2218199 0.14345466 1.0000\n O O11 1.0 0.27368290000000006 0.10192115 0.36452647 1.0000\n O O12 1.0 0.41196536000000006 0.04106688999999999 0.83717584 1.0000\n O O13 1.0 0.10192114999999993 0.2736829 0.8645264700000002 1.0000\n O O14 1.0 0.89807885 0.7263171 0.13547353 1.0000\n O O15 1.0 0.041066889999999946 0.41196536000000006 0.33717584 1.0000\n O O16 1.0 0.41762277999999986 0.87238358 0.54745929 1.0000\n O O17 1.0 0.68561561 0.42806081 0.8988123 1.0000\n O O18 1.0 0.9589331100000001 0.5880346399999999 0.66282416 1.0000\n O O19 1.0 0.7263171 0.89807885 0.63547353 1.0000\n O O20 1.0 0.8866876399999998 0.10382335999999996 0.9266732800000002 1.0000\n O O21 1.0 0.87238358 0.41762277999999997 0.04745929 1.0000\n O O22 1.0 0.4280608099999999 0.6856156100000002 0.39881230000000006 1.0000\n O O23 1.0 0.2962505499999998 0.30471116 0.1195686 1.0000\n O O24 1.0 0.16271222 0.04119225 0.71555071 1.0000\n O O25 1.0 0.12761641999999998 0.58237722 0.95254071 1.0000\n O O26 1.0 0.5823772199999999 0.12761642 0.45254071 1.0000\n O O27 1.0 0.6952888399999999 0.70374945 0.38043140000000003 1.0000\n O O28 1.0 0.7037494499999999 0.69528884 0.8804314000000001 1.0000\n O O29 1.0 0.11331235999999993 0.8961766400000001 0.07332672000000001 1.0000\n O O30 1.0 0.7781801 0.35485755999999996 0.35654534 1.0000\n O O31 1.0 0.3548575599999999 0.7781801 0.85654534 1.0000\n O O32 1.0 0.31438438999999996 0.57193919 0.1011877 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Bi16O32Bh\n_chemical_formula_sum \"Ca8 Bi16 O32 Bh1\"\n_cell_length_a 10.19674131\n_cell_length_b 10.19674131\n_cell_length_c 12.414665430000001\n_cell_angle_alpha 61.70359441\n_cell_angle_beta 61.70359441\n_cell_angle_gamma 68.83986534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0047769400000000324 0.5793128599999999 0.83813258 1.0000\n Ca Ca2 1.0 0.05352586000000004 0.8529386299999998 0.91825302 1.0000\n Ca Ca3 1.0 0.9952230599999999 0.42068714 0.16186742 1.0000\n Ca Ca4 1.0 0.57931286 0.0047769399999999995 0.33813258 1.0000\n Ca Ca5 1.0 0.14706136999999997 0.94647414 0.58174698 1.0000\n Ca Ca6 1.0 0.94647414 0.14706137 0.08174698 1.0000\n Ca Ca7 1.0 0.85293863 0.05352585999999998 0.41825302000000003 1.0000\n Ca Ca8 1.0 0.42068714 0.9952230600000002 0.66186742 1.0000\n Bi Bi1 1.0 0.6512601899999999 0.4724670999999999 0.06344288 1.0000\n Bi Bi2 1.0 0.24818675000000007 0.043871360000000005 0.2334045 1.0000\n Bi Bi3 1.0 0.7518132499999998 0.9561286399999999 0.7665955000000001 1.0000\n Bi Bi4 1.0 0.34531435999999965 0.27595478 0.78139275 1.0000\n Bi Bi5 1.0 0.8237620800000002 0.35057745 0.5066778 1.0000\n Bi Bi6 1.0 0.17623792000000005 0.64942255 0.4933222 1.0000\n Bi Bi7 1.0 0.5275329 0.34873981 0.43655712 1.0000\n Bi Bi8 1.0 0.34873980999999993 0.5275329 0.9365571200000001 1.0000\n Bi Bi9 1.0 0.47246709999999953 0.65126019 0.56344288 1.0000\n Bi Bi10 1.0 0.6494225500000002 0.17623791999999996 0.9933222 1.0000\n Bi Bi11 1.0 0.65468564 0.72404522 0.21860725 1.0000\n Bi Bi12 1.0 0.04387135999999994 0.24818675000000007 0.7334045 1.0000\n Bi Bi13 1.0 0.7240452199999998 0.65468564 0.7186072500000001 1.0000\n Bi Bi14 1.0 0.9561286399999999 0.75181325 0.2665955 1.0000\n Bi Bi15 1.0 0.35057745000000007 0.82376208 0.0066778 1.0000\n Bi Bi16 1.0 0.27595478 0.34531436000000004 0.28139275 1.0000\n O O1 1.0 0.5880346399999999 0.95893311 0.16282416000000002 1.0000\n O O2 1.0 0.57193919 0.31438439 0.6011877 1.0000\n O O3 1.0 0.3047111599999999 0.2962505500000001 0.6195686 1.0000\n O O4 1.0 0.9588077500000001 0.83728778 0.78444929 1.0000\n O O5 1.0 0.89617664 0.11331235999999997 0.57332672 1.0000\n O O6 1.0 0.22181990000000013 0.6451424399999999 0.64345466 1.0000\n O O7 1.0 0.10382335999999996 0.88668764 0.42667328000000004 1.0000\n O O8 1.0 0.8372877799999999 0.95880775 0.28444929 1.0000\n O O9 1.0 0.04119225000000002 0.16271222 0.21555071 1.0000\n O O10 1.0 0.64514244 0.2218199 0.14345466 1.0000\n O O11 1.0 0.27368290000000006 0.10192115 0.36452647 1.0000\n O O12 1.0 0.41196536000000006 0.04106688999999999 0.83717584 1.0000\n O O13 1.0 0.10192114999999993 0.2736829 0.8645264700000002 1.0000\n O O14 1.0 0.89807885 0.7263171 0.13547353 1.0000\n O O15 1.0 0.041066889999999946 0.41196536000000006 0.33717584 1.0000\n O O16 1.0 0.41762277999999986 0.87238358 0.54745929 1.0000\n O O17 1.0 0.68561561 0.42806081 0.8988123 1.0000\n O O18 1.0 0.9589331100000001 0.5880346399999999 0.66282416 1.0000\n O O19 1.0 0.7263171 0.89807885 0.63547353 1.0000\n O O20 1.0 0.8866876399999998 0.10382335999999996 0.9266732800000002 1.0000\n O O21 1.0 0.87238358 0.41762277999999997 0.04745929 1.0000\n O O22 1.0 0.4280608099999999 0.6856156100000002 0.39881230000000006 1.0000\n O O23 1.0 0.2962505499999998 0.30471116 0.1195686 1.0000\n O O24 1.0 0.16271222 0.04119225 0.71555071 1.0000\n O O25 1.0 0.12761641999999998 0.58237722 0.95254071 1.0000\n O O26 1.0 0.5823772199999999 0.12761642 0.45254071 1.0000\n O O27 1.0 0.6952888399999999 0.70374945 0.38043140000000003 1.0000\n O O28 1.0 0.7037494499999999 0.69528884 0.8804314000000001 1.0000\n O O29 1.0 0.11331235999999993 0.8961766400000001 0.07332672000000001 1.0000\n O O30 1.0 0.7781801 0.35485755999999996 0.35654534 1.0000\n O O31 1.0 0.3548575599999999 0.7781801 0.85654534 1.0000\n O O32 1.0 0.31438438999999996 0.57193919 0.1011877 1.0000\n Bh Bh1 1.0 0.19488768045000004 0.49987911020000003 0.39630897755000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e18863f-3ddb-42fe-b00d-a5c3ad75cd51", "mp_id": "mp-1185731", "action_prompt": "Insert a Nh atom in the line between atoms at indices 3 and 18, and the inserted atom must be 0.88 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16ScAl12\n_chemical_formula_sum \"Mg16 Sc1 Al12\"\n_cell_length_a 9.16029477\n_cell_length_b 9.16029477\n_cell_length_c 9.01834046\n_cell_angle_alpha 70.75163881999998\n_cell_angle_beta 70.75163881999998\n_cell_angle_gamma 109.59220650000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.40108799999999994 0.40108799999999994 0.280365 1.0000\n Mg Mg2 1.0 0.005660000000000024 0.005660000000000025 0.649043 1.0000\n Mg Mg3 1.0 0.655065 0.655065 0.350515 1.0000\n Mg Mg4 1.0 0.0007260000000000007 0.0007260000000000005 0.002284999999999999 1.0000\n Mg Mg5 1.0 0.604352 0.31362600000000007 0.997559 1.0000\n Mg Mg6 1.0 0.715337 0.3988590000000001 0.602845 1.0000\n Mg Mg7 1.0 0.318131 3.500000000000711e-05 0.395165 1.0000\n Mg Mg8 1.0 0.33769599999999994 0.9967449999999999 0.006794999999999997 1.0000\n Mg Mg9 1.0 0.6837920000000001 0.28857500000000014 0.31566199999999983 1.0000\n Mg Mg10 1.0 0.001550000000000154 0.5982070000000002 0.6853309999999997 1.0000\n Mg Mg11 1.0 0.5982070000000004 0.0015500000000001533 0.6853309999999997 1.0000\n Mg Mg12 1.0 0.28857500000000014 0.6837920000000002 0.31566199999999983 1.0000\n Mg Mg13 1.0 0.996745 0.337696 0.006794999999999997 1.0000\n Mg Mg14 1.0 3.500000000002044e-05 0.318131 0.395165 1.0000\n Mg Mg15 1.0 0.398859 0.715337 0.602845 1.0000\n Mg Mg16 1.0 0.31362599999999996 0.6043519999999999 0.997559 1.0000\n Sc Sc1 1.0 0.68484 0.68484 0.721505 1.0000\n Al Al1 1.0 0.3719009999999999 0.371901 0.814801 1.0000\n Al Al2 1.0 0.18470700000000004 0.18470699999999998 0.18004399999999993 1.0000\n Al Al3 1.0 0.8134640000000001 0.6336300000000001 0.9979369999999996 1.0000\n Al Al4 1.0 0.9962709999999998 0.8116779999999999 0.371373 1.0000\n Al Al5 1.0 0.3644210000000001 0.17943500000000012 0.6338389999999998 1.0000\n Al Al6 1.0 0.1841660000000002 0.8216690000000002 0.8120799999999997 1.0000\n Al Al7 1.0 0.9999650000000001 0.634287 0.182122 1.0000\n Al Al8 1.0 0.634287 0.999965 0.182122 1.0000\n Al Al9 1.0 0.8216690000000001 0.18416600000000016 0.8120799999999997 1.0000\n Al Al10 1.0 0.17943500000000018 0.36442100000000016 0.6338389999999998 1.0000\n Al Al11 1.0 0.8116779999999999 0.9962710000000001 0.371373 1.0000\n Al Al12 1.0 0.6336300000000001 0.8134640000000001 0.9979369999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16ScAl12Nh\n_chemical_formula_sum \"Mg16 Sc1 Al12 Nh1\"\n_cell_length_a 9.16029477\n_cell_length_b 9.16029477\n_cell_length_c 9.01834046\n_cell_angle_alpha 70.75163881999998\n_cell_angle_beta 70.75163881999998\n_cell_angle_gamma 109.59220650000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.40108799999999994 0.40108799999999994 0.280365 1.0000\n Mg Mg2 1.0 0.005660000000000024 0.005660000000000025 0.649043 1.0000\n Mg Mg3 1.0 0.655065 0.655065 0.350515 1.0000\n Mg Mg4 1.0 0.0007260000000000007 0.0007260000000000005 0.002284999999999999 1.0000\n Mg Mg5 1.0 0.604352 0.31362600000000007 0.997559 1.0000\n Mg Mg6 1.0 0.715337 0.3988590000000001 0.602845 1.0000\n Mg Mg7 1.0 0.318131 3.500000000000711e-05 0.395165 1.0000\n Mg Mg8 1.0 0.33769599999999994 0.9967449999999999 0.006794999999999997 1.0000\n Mg Mg9 1.0 0.6837920000000001 0.28857500000000014 0.31566199999999983 1.0000\n Mg Mg10 1.0 0.001550000000000154 0.5982070000000002 0.6853309999999997 1.0000\n Mg Mg11 1.0 0.5982070000000004 0.0015500000000001533 0.6853309999999997 1.0000\n Mg Mg12 1.0 0.28857500000000014 0.6837920000000002 0.31566199999999983 1.0000\n Mg Mg13 1.0 0.996745 0.337696 0.006794999999999997 1.0000\n Mg Mg14 1.0 3.500000000002044e-05 0.318131 0.395165 1.0000\n Mg Mg15 1.0 0.398859 0.715337 0.602845 1.0000\n Mg Mg16 1.0 0.31362599999999996 0.6043519999999999 0.997559 1.0000\n Sc Sc1 1.0 0.68484 0.68484 0.721505 1.0000\n Al Al1 1.0 0.3719009999999999 0.371901 0.814801 1.0000\n Al Al2 1.0 0.18470700000000004 0.18470699999999998 0.18004399999999993 1.0000\n Al Al3 1.0 0.8134640000000001 0.6336300000000001 0.9979369999999996 1.0000\n Al Al4 1.0 0.9962709999999998 0.8116779999999999 0.371373 1.0000\n Al Al5 1.0 0.3644210000000001 0.17943500000000012 0.6338389999999998 1.0000\n Al Al6 1.0 0.1841660000000002 0.8216690000000002 0.8120799999999997 1.0000\n Al Al7 1.0 0.9999650000000001 0.634287 0.182122 1.0000\n Al Al8 1.0 0.634287 0.999965 0.182122 1.0000\n Al Al9 1.0 0.8216690000000001 0.18416600000000016 0.8120799999999997 1.0000\n Al Al10 1.0 0.17943500000000018 0.36442100000000016 0.6338389999999998 1.0000\n Al Al11 1.0 0.8116779999999999 0.9962710000000001 0.371373 1.0000\n Al Al12 1.0 0.6336300000000001 0.8134640000000001 0.9979369999999996 1.0000\n Nh Nh1 1.0 0.05242466100000001 0.052424661000000004 0.05223527899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a130e2c-9902-46dc-b23c-d456bb502434", "mp_id": "mp-6488", "action_prompt": "Insert a Cm atom in the line between atoms at indices 40 and 13, and the inserted atom must be 4.97 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Ti8As8O40\n_chemical_formula_sum \"K8 Ti8 As8 O40\"\n_cell_length_a 6.680827\n_cell_length_b 10.926278\n_cell_length_c 13.349936\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.779066 0.309441 0.624738 1.0000\n K K2 1.0 0.2209339999999999 0.809441 0.375262 1.0000\n K K3 1.0 0.720934 0.309441 0.124738 1.0000\n K K4 1.0 0.279066 0.809441 0.875262 1.0000\n K K5 1.0 0.7021499999999999 0.066069 0.8919119999999999 1.0000\n K K6 1.0 0.29785 0.566069 0.108088 1.0000\n K K7 1.0 0.7978499999999996 0.066069 0.391912 1.0000\n K K8 1.0 0.2021499999999999 0.566069 0.608088 1.0000\n Ti Ti1 1.0 0.506751 0.002704 0.62746 1.0000\n Ti Ti2 1.0 0.4932489999999999 0.502704 0.3725399999999999 1.0000\n Ti Ti3 1.0 0.993249 0.002704 0.12746 1.0000\n Ti Ti4 1.0 0.006751 0.502704 0.8725399999999998 1.0000\n Ti Ti5 1.0 0.267436 0.250948 0.7543209999999998 1.0000\n Ti Ti6 1.0 0.7325639999999998 0.750948 0.245679 1.0000\n Ti Ti7 1.0 0.23256399999999994 0.250948 0.254321 1.0000\n Ti Ti8 1.0 0.7674359999999998 0.750948 0.745679 1.0000\n As As1 1.0 0.331822 0.25982 0.502104 1.0000\n As As2 1.0 0.6681779999999997 0.75982 0.497896 1.0000\n As As3 1.0 0.168178 0.25982 0.002104 1.0000\n As As4 1.0 0.8318219999999998 0.75982 0.997896 1.0000\n As As5 1.0 0.5090469999999999 0.510348 0.819385 1.0000\n As As6 1.0 0.490953 0.010348 0.180615 1.0000\n As As7 1.0 0.990953 0.510348 0.319385 1.0000\n As As8 1.0 0.009047 0.010348 0.680615 1.0000\n O O1 1.0 0.9684109999999997 0.8873929999999999 0.758689 1.0000\n O O2 1.0 0.031589 0.387393 0.241311 1.0000\n O O3 1.0 0.531589 0.8873929999999999 0.258689 1.0000\n O O4 1.0 0.4684109999999999 0.387393 0.7413109999999999 1.0000\n O O5 1.0 0.040424999999999996 0.133611 0.760947 1.0000\n O O6 1.0 0.9595749999999997 0.633611 0.239053 1.0000\n O O7 1.0 0.4595749999999999 0.133611 0.260947 1.0000\n O O8 1.0 0.540425 0.633611 0.7390529999999997 1.0000\n O O9 1.0 0.209967 0.980139 0.605154 1.0000\n O O10 1.0 0.7900329999999999 0.4801389999999999 0.394846 1.0000\n O O11 1.0 0.29003299999999993 0.980139 0.105154 1.0000\n O O12 1.0 0.7099669999999997 0.4801389999999999 0.894846 1.0000\n O O13 1.0 0.8064569999999999 0.04705800000000001 0.60755 1.0000\n O O14 1.0 0.193543 0.547058 0.39245 1.0000\n O O15 1.0 0.6935429999999997 0.04705800000000001 0.10755 1.0000\n O O16 1.0 0.675408 0.736027 0.099582 1.0000\n O O17 1.0 0.306457 0.547058 0.89245 1.0000\n O O18 1.0 0.547939 0.636993 0.280833 1.0000\n O O19 1.0 0.047939 0.136993 0.219167 1.0000\n O O20 1.0 0.9520609999999998 0.636993 0.7808329999999998 1.0000\n O O21 1.0 0.5628079999999999 0.8881629999999999 0.717018 1.0000\n O O22 1.0 0.437192 0.388163 0.282982 1.0000\n O O23 1.0 0.937192 0.8881629999999999 0.21701799999999996 1.0000\n O O24 1.0 0.062808 0.388163 0.7829819999999997 1.0000\n O O25 1.0 0.50254 0.145397 0.513591 1.0000\n O O26 1.0 0.4974599999999999 0.645397 0.486409 1.0000\n O O27 1.0 0.99746 0.145397 0.013590999999999999 1.0000\n O O28 1.0 0.0025399999999999997 0.645397 0.9864089999999998 1.0000\n O O29 1.0 0.464776 0.394988 0.493146 1.0000\n O O30 1.0 0.535224 0.894988 0.506854 1.0000\n O O31 1.0 0.03522399999999999 0.394988 0.9931459999999999 1.0000\n O O32 1.0 0.9647759999999996 0.894988 0.006854 1.0000\n O O33 1.0 0.18232299999999996 0.279802 0.606511 1.0000\n O O34 1.0 0.817677 0.7798019999999999 0.393489 1.0000\n O O35 1.0 0.317677 0.279802 0.10651099999999998 1.0000\n O O36 1.0 0.682323 0.7798019999999999 0.8934889999999999 1.0000\n O O37 1.0 0.175408 0.236027 0.4004179999999999 1.0000\n O O38 1.0 0.824592 0.736027 0.5995819999999998 1.0000\n O O39 1.0 0.3245919999999998 0.236027 0.900418 1.0000\n O O40 1.0 0.452061 0.136993 0.719167 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Ti8As8O40Cm\n_chemical_formula_sum \"K8 Ti8 As8 O40 Cm1\"\n_cell_length_a 6.680827\n_cell_length_b 10.926278\n_cell_length_c 13.349936\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.779066 0.309441 0.624738 1.0000\n K K2 1.0 0.2209339999999999 0.809441 0.375262 1.0000\n K K3 1.0 0.720934 0.309441 0.124738 1.0000\n K K4 1.0 0.279066 0.809441 0.875262 1.0000\n K K5 1.0 0.7021499999999999 0.066069 0.8919119999999999 1.0000\n K K6 1.0 0.29785 0.566069 0.108088 1.0000\n K K7 1.0 0.7978499999999996 0.066069 0.391912 1.0000\n K K8 1.0 0.2021499999999999 0.566069 0.608088 1.0000\n Ti Ti1 1.0 0.506751 0.002704 0.62746 1.0000\n Ti Ti2 1.0 0.4932489999999999 0.502704 0.3725399999999999 1.0000\n Ti Ti3 1.0 0.993249 0.002704 0.12746 1.0000\n Ti Ti4 1.0 0.006751 0.502704 0.8725399999999998 1.0000\n Ti Ti5 1.0 0.267436 0.250948 0.7543209999999998 1.0000\n Ti Ti6 1.0 0.7325639999999998 0.750948 0.245679 1.0000\n Ti Ti7 1.0 0.23256399999999994 0.250948 0.254321 1.0000\n Ti Ti8 1.0 0.7674359999999998 0.750948 0.745679 1.0000\n As As1 1.0 0.331822 0.25982 0.502104 1.0000\n As As2 1.0 0.6681779999999997 0.75982 0.497896 1.0000\n As As3 1.0 0.168178 0.25982 0.002104 1.0000\n As As4 1.0 0.8318219999999998 0.75982 0.997896 1.0000\n As As5 1.0 0.5090469999999999 0.510348 0.819385 1.0000\n As As6 1.0 0.490953 0.010348 0.180615 1.0000\n As As7 1.0 0.990953 0.510348 0.319385 1.0000\n As As8 1.0 0.009047 0.010348 0.680615 1.0000\n O O1 1.0 0.9684109999999997 0.8873929999999999 0.758689 1.0000\n O O2 1.0 0.031589 0.387393 0.241311 1.0000\n O O3 1.0 0.531589 0.8873929999999999 0.258689 1.0000\n O O4 1.0 0.4684109999999999 0.387393 0.7413109999999999 1.0000\n O O5 1.0 0.040424999999999996 0.133611 0.760947 1.0000\n O O6 1.0 0.9595749999999997 0.633611 0.239053 1.0000\n O O7 1.0 0.4595749999999999 0.133611 0.260947 1.0000\n O O8 1.0 0.540425 0.633611 0.7390529999999997 1.0000\n O O9 1.0 0.209967 0.980139 0.605154 1.0000\n O O10 1.0 0.7900329999999999 0.4801389999999999 0.394846 1.0000\n O O11 1.0 0.29003299999999993 0.980139 0.105154 1.0000\n O O12 1.0 0.7099669999999997 0.4801389999999999 0.894846 1.0000\n O O13 1.0 0.8064569999999999 0.04705800000000001 0.60755 1.0000\n O O14 1.0 0.193543 0.547058 0.39245 1.0000\n O O15 1.0 0.6935429999999997 0.04705800000000001 0.10755 1.0000\n O O16 1.0 0.675408 0.736027 0.099582 1.0000\n O O17 1.0 0.306457 0.547058 0.89245 1.0000\n O O18 1.0 0.547939 0.636993 0.280833 1.0000\n O O19 1.0 0.047939 0.136993 0.219167 1.0000\n O O20 1.0 0.9520609999999998 0.636993 0.7808329999999998 1.0000\n O O21 1.0 0.5628079999999999 0.8881629999999999 0.717018 1.0000\n O O22 1.0 0.437192 0.388163 0.282982 1.0000\n O O23 1.0 0.937192 0.8881629999999999 0.21701799999999996 1.0000\n O O24 1.0 0.062808 0.388163 0.7829819999999997 1.0000\n O O25 1.0 0.50254 0.145397 0.513591 1.0000\n O O26 1.0 0.4974599999999999 0.645397 0.486409 1.0000\n O O27 1.0 0.99746 0.145397 0.013590999999999999 1.0000\n O O28 1.0 0.0025399999999999997 0.645397 0.9864089999999998 1.0000\n O O29 1.0 0.464776 0.394988 0.493146 1.0000\n O O30 1.0 0.535224 0.894988 0.506854 1.0000\n O O31 1.0 0.03522399999999999 0.394988 0.9931459999999999 1.0000\n O O32 1.0 0.9647759999999996 0.894988 0.006854 1.0000\n O O33 1.0 0.18232299999999996 0.279802 0.606511 1.0000\n O O34 1.0 0.817677 0.7798019999999999 0.393489 1.0000\n O O35 1.0 0.317677 0.279802 0.10651099999999998 1.0000\n O O36 1.0 0.682323 0.7798019999999999 0.8934889999999999 1.0000\n O O37 1.0 0.175408 0.236027 0.4004179999999999 1.0000\n O O38 1.0 0.824592 0.736027 0.5995819999999998 1.0000\n O O39 1.0 0.3245919999999998 0.236027 0.900418 1.0000\n O O40 1.0 0.452061 0.136993 0.719167 1.0000\n Cm Cm1 1.0 0.5327198169999999 0.6553235900000001 0.5490145989999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d28148fe-7f6d-477b-b9d2-2b72cff226ed", "mp_id": "mp-1198520", "action_prompt": "Insert a Al atom in the line between atoms at indices 33 and 32, and the inserted atom must be 2.31 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu8S2O24\n_chemical_formula_sum \"Cu8 S2 O24\"\n_cell_length_a 5.194531\n_cell_length_b 5.88042304\n_cell_length_c 14.122911279999999\n_cell_angle_alpha 93.28651424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.326293 0.0048270000000000006 0.251901 1.0000\n Cu Cu2 1.0 0.673707 0.0048270000000000006 0.751901 1.0000\n Cu Cu3 1.0 0.321371 0.505486 0.24626800000000001 1.0000\n Cu Cu4 1.0 0.678629 0.505486 0.746268 1.0000\n Cu Cu5 1.0 0.82099 0.257705 0.245327 1.0000\n Cu Cu6 1.0 0.17901 0.257705 0.745327 1.0000\n Cu Cu7 1.0 0.179637 0.751814 0.748185 1.0000\n Cu Cu8 1.0 0.8203630000000001 0.751814 0.24818500000000007 1.0000\n S S1 1.0 0.029467000000000004 0.065255 0.466964 1.0000\n S S2 1.0 0.970533 0.06525499999999997 0.966964 1.0000\n O O1 1.0 0.009662 0.022751000000000025 0.3577870000000001 1.0000\n O O2 1.0 0.990338 0.02275100000000001 0.857787 1.0000\n O O3 1.0 0.950651 0.8481490000000002 0.509139 1.0000\n O O4 1.0 0.049349000000000004 0.8481490000000002 0.009139 1.0000\n O O5 1.0 0.306528 0.109462 0.489196 1.0000\n O O6 1.0 0.693472 0.10946200000000006 0.9891960000000003 1.0000\n O O7 1.0 0.869705 0.26047300000000007 0.49459400000000003 1.0000\n O O8 1.0 0.130295 0.26047300000000007 0.9945940000000003 1.0000\n O O9 1.0 0.49944500000000003 0.759604 0.310217 1.0000\n O O10 1.0 0.500555 0.759604 0.810217 1.0000\n O O11 1.0 0.149047 0.7553520000000001 0.192877 1.0000\n O O12 1.0 0.850953 0.755352 0.692877 1.0000\n O O13 1.0 0.704457 0.9947139999999999 0.183579 1.0000\n O O14 1.0 0.295543 0.9947139999999999 0.683579 1.0000\n O O15 1.0 0.497048 0.269891 0.304956 1.0000\n O O16 1.0 0.502952 0.269891 0.804956 1.0000\n O O17 1.0 0.146929 0.233879 0.19104700000000008 1.0000\n O O18 1.0 0.8530710000000001 0.23387900000000003 0.6910470000000002 1.0000\n O O19 1.0 0.949798 0.511731 0.311872 1.0000\n O O20 1.0 0.050202000000000004 0.511731 0.8118720000000003 1.0000\n O O21 1.0 0.629095 0.512729 0.16050100000000006 1.0000\n O O22 1.0 0.370905 0.5127290000000001 0.6605010000000002 1.0000\n O O23 1.0 0.459321 0.78478 0.00629 1.0000\n O O24 1.0 0.540679 0.78478 0.50629 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu8S2O24Al\n_chemical_formula_sum \"Cu8 S2 O24 Al1\"\n_cell_length_a 5.194531\n_cell_length_b 5.88042304\n_cell_length_c 14.122911279999999\n_cell_angle_alpha 93.28651424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.326293 0.0048270000000000006 0.251901 1.0000\n Cu Cu2 1.0 0.673707 0.0048270000000000006 0.751901 1.0000\n Cu Cu3 1.0 0.321371 0.505486 0.24626800000000001 1.0000\n Cu Cu4 1.0 0.678629 0.505486 0.746268 1.0000\n Cu Cu5 1.0 0.82099 0.257705 0.245327 1.0000\n Cu Cu6 1.0 0.17901 0.257705 0.745327 1.0000\n Cu Cu7 1.0 0.179637 0.751814 0.748185 1.0000\n Cu Cu8 1.0 0.8203630000000001 0.751814 0.24818500000000007 1.0000\n S S1 1.0 0.029467000000000004 0.065255 0.466964 1.0000\n S S2 1.0 0.970533 0.06525499999999997 0.966964 1.0000\n O O1 1.0 0.009662 0.022751000000000025 0.3577870000000001 1.0000\n O O2 1.0 0.990338 0.02275100000000001 0.857787 1.0000\n O O3 1.0 0.950651 0.8481490000000002 0.509139 1.0000\n O O4 1.0 0.049349000000000004 0.8481490000000002 0.009139 1.0000\n O O5 1.0 0.306528 0.109462 0.489196 1.0000\n O O6 1.0 0.693472 0.10946200000000006 0.9891960000000003 1.0000\n O O7 1.0 0.869705 0.26047300000000007 0.49459400000000003 1.0000\n O O8 1.0 0.130295 0.26047300000000007 0.9945940000000003 1.0000\n O O9 1.0 0.49944500000000003 0.759604 0.310217 1.0000\n O O10 1.0 0.500555 0.759604 0.810217 1.0000\n O O11 1.0 0.149047 0.7553520000000001 0.192877 1.0000\n O O12 1.0 0.850953 0.755352 0.692877 1.0000\n O O13 1.0 0.704457 0.9947139999999999 0.183579 1.0000\n O O14 1.0 0.295543 0.9947139999999999 0.683579 1.0000\n O O15 1.0 0.497048 0.269891 0.304956 1.0000\n O O16 1.0 0.502952 0.269891 0.804956 1.0000\n O O17 1.0 0.146929 0.233879 0.19104700000000008 1.0000\n O O18 1.0 0.8530710000000001 0.23387900000000003 0.6910470000000002 1.0000\n O O19 1.0 0.949798 0.511731 0.311872 1.0000\n O O20 1.0 0.050202000000000004 0.511731 0.8118720000000003 1.0000\n O O21 1.0 0.629095 0.512729 0.16050100000000006 1.0000\n O O22 1.0 0.370905 0.5127290000000001 0.6605010000000002 1.0000\n O O23 1.0 0.459321 0.78478 0.00629 1.0000\n O O24 1.0 0.540679 0.78478 0.50629 1.0000\n Al Al1 1.0 0.514074934 0.7847800000000001 0.34279 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e929457-e70a-42f6-8866-818e8a6f3846", "mp_id": "mp-757107", "action_prompt": "Insert a Fe atom in the line between atoms at indices 18 and 5, and the inserted atom must be 0.96 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O14\n_chemical_formula_sum \"Li4 Fe4 Si4 O14\"\n_cell_length_a 4.93703652\n_cell_length_b 13.34065991\n_cell_length_c 4.9369259\n_cell_angle_alpha 90.04725306\n_cell_angle_beta 61.83299907\n_cell_angle_gamma 89.92760327000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.251802 0.58221 0.349356 1.0000\n Li Li2 1.0 0.25203 0.917744 0.348959 1.0000\n Li Li3 1.0 0.651234 0.4177779999999999 0.74788 1.0000\n Li Li4 1.0 0.650418 0.082214 0.748369 1.0000\n Fe Fe1 1.0 0.9669379999999999 0.49993099999999985 0.03319 1.0000\n Fe Fe2 1.0 0.9790179999999998 0.7499659999999999 0.013506 1.0000\n Fe Fe3 1.0 0.9664289999999999 0.999976 0.033717 1.0000\n Fe Fe4 1.0 0.986311 0.24998299999999998 0.020916 1.0000\n Si Si1 1.0 0.304794 0.362385 0.399042 1.0000\n Si Si2 1.0 0.303846 0.137578 0.399741 1.0000\n Si Si3 1.0 0.600517 0.6375579999999997 0.695905 1.0000\n Si Si4 1.0 0.6007679999999999 0.8623939999999997 0.695372 1.0000\n O O1 1.0 0.1562259999999999 0.250085 0.371993 1.0000\n O O2 1.0 0.6280109999999995 0.750041 0.843698 1.0000\n O O3 1.0 0.6613879999999999 0.13431 0.12952 1.0000\n O O4 1.0 0.662749 0.364856 0.127952 1.0000\n O O5 1.0 0.8717529999999999 0.865015 0.33745 1.0000\n O O6 1.0 0.870841 0.634462 0.338256 1.0000\n O O7 1.0 0.2575439999999999 0.8702909999999999 0.720059 1.0000\n O O8 1.0 0.2568869999999999 0.63026 0.721038 1.0000\n O O9 1.0 0.280322 0.370434 0.742093 1.0000\n O O10 1.0 0.27850700000000006 0.13045 0.743539 1.0000\n O O11 1.0 0.07692899999999998 0.055146 0.371466 1.0000\n O O12 1.0 0.078069 0.444924 0.370239 1.0000\n O O13 1.0 0.6290960000000001 0.5551119999999999 0.922736 1.0000\n O O14 1.0 0.6293650000000001 0.9448979999999999 0.922216 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O14Fe\n_chemical_formula_sum \"Li4 Fe5 Si4 O14\"\n_cell_length_a 4.93703652\n_cell_length_b 13.34065991\n_cell_length_c 4.9369259\n_cell_angle_alpha 90.04725306\n_cell_angle_beta 61.83299907\n_cell_angle_gamma 89.92760327000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.251802 0.58221 0.349356 1.0000\n Li Li2 1.0 0.25203 0.917744 0.348959 1.0000\n Li Li3 1.0 0.651234 0.4177779999999999 0.74788 1.0000\n Li Li4 1.0 0.650418 0.082214 0.748369 1.0000\n Fe Fe1 1.0 0.9669379999999999 0.49993099999999985 0.03319 1.0000\n Fe Fe2 1.0 0.9790179999999998 0.7499659999999999 0.013506 1.0000\n Fe Fe3 1.0 0.9664289999999999 0.999976 0.033717 1.0000\n Fe Fe4 1.0 0.986311 0.24998299999999998 0.020916 1.0000\n Si Si1 1.0 0.304794 0.362385 0.399042 1.0000\n Si Si2 1.0 0.303846 0.137578 0.399741 1.0000\n Si Si3 1.0 0.600517 0.6375579999999997 0.695905 1.0000\n Si Si4 1.0 0.6007679999999999 0.8623939999999997 0.695372 1.0000\n O O1 1.0 0.1562259999999999 0.250085 0.371993 1.0000\n O O2 1.0 0.6280109999999995 0.750041 0.843698 1.0000\n O O3 1.0 0.6613879999999999 0.13431 0.12952 1.0000\n O O4 1.0 0.662749 0.364856 0.127952 1.0000\n O O5 1.0 0.8717529999999999 0.865015 0.33745 1.0000\n O O6 1.0 0.870841 0.634462 0.338256 1.0000\n O O7 1.0 0.2575439999999999 0.8702909999999999 0.720059 1.0000\n O O8 1.0 0.2568869999999999 0.63026 0.721038 1.0000\n O O9 1.0 0.280322 0.370434 0.742093 1.0000\n O O10 1.0 0.27850700000000006 0.13045 0.743539 1.0000\n O O11 1.0 0.07692899999999998 0.055146 0.371466 1.0000\n O O12 1.0 0.078069 0.444924 0.370239 1.0000\n O O13 1.0 0.6290960000000001 0.5551119999999999 0.922736 1.0000\n O O14 1.0 0.6293650000000001 0.9448979999999999 0.922216 1.0000\n Fe Fe5 1.0 0.4328621819999998 0.8410520249999999 0.548366621 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8f54009-e494-4634-a475-476c2c67eee1", "mp_id": "mp-1106293", "action_prompt": "Insert a Ge atom in the line between atoms at indices 6 and 7, and the inserted atom must be 1.08 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Zr4O12\n_chemical_formula_sum \"Eu4 Zr4 O12\"\n_cell_length_a 5.74546581\n_cell_length_b 5.84474033\n_cell_length_c 8.1659234\n_cell_angle_alpha 90.0000538\n_cell_angle_beta 90.0001131\n_cell_angle_gamma 90.00000107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.011496639999999999 0.54370337 0.25000009 1.0000\n Eu Eu2 1.0 0.5114857799999999 0.9562923200000001 0.74999982 1.0000\n Eu Eu3 1.0 0.4884991 0.04368653000000001 0.25000105 1.0000\n Eu Eu4 1.0 0.98850592 0.4563092100000001 0.74999734 1.0000\n Zr Zr1 1.0 9.7e-06 0.99999017 0.9999853499999999 1.0000\n Zr Zr2 1.0 0.5000007599999999 0.5000217 0.50002203 1.0000\n Zr Zr3 1.0 3.58e-06 0.9999955 0.50001701 1.0000\n Zr Zr4 1.0 0.49999542 0.50002041 0.9999767400000001 1.0000\n O O1 1.0 0.5873811099999999 0.47590486 0.24999588999999997 1.0000\n O O2 1.0 0.9126209899999999 0.97591529 0.25000567 1.0000\n O O3 1.0 0.41262968 0.52408802 0.75000461 1.0000\n O O4 1.0 0.08737562 0.02408314 0.74999471 1.0000\n O O5 1.0 0.20986801999999996 0.28909254000000006 0.04694658 1.0000\n O O6 1.0 0.29013678 0.78909637 0.45305101 1.0000\n O O7 1.0 0.7901461599999999 0.7109142100000001 0.54693179 1.0000\n O O8 1.0 0.70985419 0.21091956 0.95306388 1.0000\n O O9 1.0 0.7901311499999999 0.71090473 0.95306238 1.0000\n O O10 1.0 0.7098642599999999 0.21090497000000002 0.54693537 1.0000\n O O11 1.0 0.20985210999999998 0.28908065 0.45306003 1.0000\n O O12 1.0 0.29014605 0.7890784400000002 0.04694865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Zr4O12Ge\n_chemical_formula_sum \"Eu4 Zr4 O12 Ge1\"\n_cell_length_a 5.74546581\n_cell_length_b 5.84474033\n_cell_length_c 8.1659234\n_cell_angle_alpha 90.0000538\n_cell_angle_beta 90.0001131\n_cell_angle_gamma 90.00000107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.011496639999999999 0.54370337 0.25000009 1.0000\n Eu Eu2 1.0 0.5114857799999999 0.9562923200000001 0.74999982 1.0000\n Eu Eu3 1.0 0.4884991 0.04368653000000001 0.25000105 1.0000\n Eu Eu4 1.0 0.98850592 0.4563092100000001 0.74999734 1.0000\n Zr Zr1 1.0 9.7e-06 0.99999017 0.9999853499999999 1.0000\n Zr Zr2 1.0 0.5000007599999999 0.5000217 0.50002203 1.0000\n Zr Zr3 1.0 3.58e-06 0.9999955 0.50001701 1.0000\n Zr Zr4 1.0 0.49999542 0.50002041 0.9999767400000001 1.0000\n O O1 1.0 0.5873811099999999 0.47590486 0.24999588999999997 1.0000\n O O2 1.0 0.9126209899999999 0.97591529 0.25000567 1.0000\n O O3 1.0 0.41262968 0.52408802 0.75000461 1.0000\n O O4 1.0 0.08737562 0.02408314 0.74999471 1.0000\n O O5 1.0 0.20986801999999996 0.28909254000000006 0.04694658 1.0000\n O O6 1.0 0.29013678 0.78909637 0.45305101 1.0000\n O O7 1.0 0.7901461599999999 0.7109142100000001 0.54693179 1.0000\n O O8 1.0 0.70985419 0.21091956 0.95306388 1.0000\n O O9 1.0 0.7901311499999999 0.71090473 0.95306238 1.0000\n O O10 1.0 0.7098642599999999 0.21090497000000002 0.54693537 1.0000\n O O11 1.0 0.20985210999999998 0.28908065 0.45306003 1.0000\n O O12 1.0 0.29014605 0.7890784400000002 0.04694865 1.0000\n Ge Ge1 1.0 0.09300206223999999 0.90700013326 0.5930095197799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af6b4500-c6a5-435b-b9f6-69da21c58eac", "mp_id": "mp-1667139", "action_prompt": "Insert a Cn atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Li8Fe4P4C4O28\n_chemical_formula_sum \"Na4 Li8 Fe4 P4 C4 O28\"\n_cell_length_a 5.06386532\n_cell_length_b 11.2248252\n_cell_length_c 10.67264271\n_cell_angle_alpha 104.4699212\n_cell_angle_beta 92.92328863\n_cell_angle_gamma 86.98602994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2584 0.37770799999999993 0.121637 1.0000\n Na Na2 1.0 0.2583619999999999 0.87863 0.622723 1.0000\n Na Na3 1.0 0.740035 0.62052 0.877239 1.0000\n Na Na4 1.0 0.7395 0.122331 0.377961 1.0000\n Li Li1 1.0 0.762507 0.15255299999999997 0.056793 1.0000\n Li Li2 1.0 0.767377 0.647816 0.557173 1.0000\n Li Li3 1.0 0.238916 0.8521839999999998 0.9445159999999999 1.0000\n Li Li4 1.0 0.236031 0.34818099999999996 0.444015 1.0000\n Li Li5 1.0 0.239655 0.163658 0.8766510000000001 1.0000\n Li Li6 1.0 0.244118 0.661082 0.375582 1.0000\n Li Li7 1.0 0.755827 0.8383689999999999 0.123394 1.0000\n Li Li8 1.0 0.746847 0.343374 0.627407 1.0000\n Fe Fe1 1.0 0.783287 0.055837 0.710412 1.0000\n Fe Fe2 1.0 0.213441 0.44724800000000003 0.7887120000000001 1.0000\n Fe Fe3 1.0 0.784519 0.5546559999999999 0.20997 1.0000\n Fe Fe4 1.0 0.21316300000000002 0.9447869999999999 0.29022 1.0000\n P P1 1.0 0.7163170000000001 0.32940800000000003 0.9174470000000001 1.0000\n P P2 1.0 0.719823 0.829729 0.417104 1.0000\n P P3 1.0 0.280424 0.6686429999999999 0.081538 1.0000\n P P4 1.0 0.279405 0.17201999999999998 0.584189 1.0000\n C C1 1.0 0.710737 0.404189 0.363305 1.0000\n C C2 1.0 0.7113710000000001 0.9033249999999999 0.86228 1.0000\n C C3 1.0 0.299903 0.5953059999999999 0.635716 1.0000\n C C4 1.0 0.287541 0.095024 0.137356 1.0000\n O O1 1.0 0.367562 0.163273 0.066456 1.0000\n O O2 1.0 0.3701420000000001 0.665417 0.564344 1.0000\n O O3 1.0 0.6320090000000003 0.835129 0.9336810000000001 1.0000\n O O4 1.0 0.631104 0.33579299999999995 0.43429 1.0000\n O O5 1.0 0.9590329999999999 0.4142169999999999 0.345327 1.0000\n O O6 1.0 0.9593130000000001 0.913169 0.843816 1.0000\n O O7 1.0 0.05324400000000001 0.5830369999999999 0.6563 1.0000\n O O8 1.0 0.03925700000000001 0.085127 0.155482 1.0000\n O O9 1.0 0.5353880000000002 0.466448 0.30793 1.0000\n O O10 1.0 0.535422 0.9654019999999999 0.807117 1.0000\n O O11 1.0 0.48173599999999994 0.534338 0.688533 1.0000\n O O12 1.0 0.46258000000000005 0.032381 0.192684 1.0000\n O O13 1.0 0.835192 0.193892 0.890269 1.0000\n O O14 1.0 0.8387180000000001 0.6946159999999999 0.390386 1.0000\n O O15 1.0 0.159972 0.803236 0.106934 1.0000\n O O16 1.0 0.163344 0.308316 0.613532 1.0000\n O O17 1.0 0.789397 0.38662699999999994 0.061891 1.0000\n O O18 1.0 0.7923670000000002 0.889215 0.560524 1.0000\n O O19 1.0 0.21142700000000003 0.607589 0.937383 1.0000\n O O20 1.0 0.204561 0.11570799999999999 0.44002500000000005 1.0000\n O O21 1.0 0.40873299999999996 0.32750999999999986 0.895591 1.0000\n O O22 1.0 0.412549 0.827553 0.39393000000000006 1.0000\n O O23 1.0 0.587154 0.672056 0.104369 1.0000\n O O24 1.0 0.586649 0.17383699999999996 0.605714 1.0000\n O O25 1.0 0.16856200000000007 0.5981389999999999 0.173941 1.0000\n O O26 1.0 0.16807 0.10006899999999999 0.675365 1.0000\n O O27 1.0 0.8272749999999999 0.400775 0.8262710000000001 1.0000\n O O28 1.0 0.8317320000000001 0.9005529999999998 0.324574 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Li8Fe4P4C4O28Cn\n_chemical_formula_sum \"Na4 Li8 Fe4 P4 C4 O28 Cn1\"\n_cell_length_a 5.06386532\n_cell_length_b 11.2248252\n_cell_length_c 10.67264271\n_cell_angle_alpha 104.4699212\n_cell_angle_beta 92.92328863\n_cell_angle_gamma 86.98602994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2584 0.37770799999999993 0.121637 1.0000\n Na Na2 1.0 0.2583619999999999 0.87863 0.622723 1.0000\n Na Na3 1.0 0.740035 0.62052 0.877239 1.0000\n Na Na4 1.0 0.7395 0.122331 0.377961 1.0000\n Li Li1 1.0 0.762507 0.15255299999999997 0.056793 1.0000\n Li Li2 1.0 0.767377 0.647816 0.557173 1.0000\n Li Li3 1.0 0.238916 0.8521839999999998 0.9445159999999999 1.0000\n Li Li4 1.0 0.236031 0.34818099999999996 0.444015 1.0000\n Li Li5 1.0 0.239655 0.163658 0.8766510000000001 1.0000\n Li Li6 1.0 0.244118 0.661082 0.375582 1.0000\n Li Li7 1.0 0.755827 0.8383689999999999 0.123394 1.0000\n Li Li8 1.0 0.746847 0.343374 0.627407 1.0000\n Fe Fe1 1.0 0.783287 0.055837 0.710412 1.0000\n Fe Fe2 1.0 0.213441 0.44724800000000003 0.7887120000000001 1.0000\n Fe Fe3 1.0 0.784519 0.5546559999999999 0.20997 1.0000\n Fe Fe4 1.0 0.21316300000000002 0.9447869999999999 0.29022 1.0000\n P P1 1.0 0.7163170000000001 0.32940800000000003 0.9174470000000001 1.0000\n P P2 1.0 0.719823 0.829729 0.417104 1.0000\n P P3 1.0 0.280424 0.6686429999999999 0.081538 1.0000\n P P4 1.0 0.279405 0.17201999999999998 0.584189 1.0000\n C C1 1.0 0.710737 0.404189 0.363305 1.0000\n C C2 1.0 0.7113710000000001 0.9033249999999999 0.86228 1.0000\n C C3 1.0 0.299903 0.5953059999999999 0.635716 1.0000\n C C4 1.0 0.287541 0.095024 0.137356 1.0000\n O O1 1.0 0.367562 0.163273 0.066456 1.0000\n O O2 1.0 0.3701420000000001 0.665417 0.564344 1.0000\n O O3 1.0 0.6320090000000003 0.835129 0.9336810000000001 1.0000\n O O4 1.0 0.631104 0.33579299999999995 0.43429 1.0000\n O O5 1.0 0.9590329999999999 0.4142169999999999 0.345327 1.0000\n O O6 1.0 0.9593130000000001 0.913169 0.843816 1.0000\n O O7 1.0 0.05324400000000001 0.5830369999999999 0.6563 1.0000\n O O8 1.0 0.03925700000000001 0.085127 0.155482 1.0000\n O O9 1.0 0.5353880000000002 0.466448 0.30793 1.0000\n O O10 1.0 0.535422 0.9654019999999999 0.807117 1.0000\n O O11 1.0 0.48173599999999994 0.534338 0.688533 1.0000\n O O12 1.0 0.46258000000000005 0.032381 0.192684 1.0000\n O O13 1.0 0.835192 0.193892 0.890269 1.0000\n O O14 1.0 0.8387180000000001 0.6946159999999999 0.390386 1.0000\n O O15 1.0 0.159972 0.803236 0.106934 1.0000\n O O16 1.0 0.163344 0.308316 0.613532 1.0000\n O O17 1.0 0.789397 0.38662699999999994 0.061891 1.0000\n O O18 1.0 0.7923670000000002 0.889215 0.560524 1.0000\n O O19 1.0 0.21142700000000003 0.607589 0.937383 1.0000\n O O20 1.0 0.204561 0.11570799999999999 0.44002500000000005 1.0000\n O O21 1.0 0.40873299999999996 0.32750999999999986 0.895591 1.0000\n O O22 1.0 0.412549 0.827553 0.39393000000000006 1.0000\n O O23 1.0 0.587154 0.672056 0.104369 1.0000\n O O24 1.0 0.586649 0.17383699999999996 0.605714 1.0000\n O O25 1.0 0.16856200000000007 0.5981389999999999 0.173941 1.0000\n O O26 1.0 0.16807 0.10006899999999999 0.675365 1.0000\n O O27 1.0 0.8272749999999999 0.400775 0.8262710000000001 1.0000\n O O28 1.0 0.8317320000000001 0.9005529999999998 0.324574 1.0000\n Cn Cn1 1.0 0.5287516560000001 0.23941183199999994 0.22871956799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7658f841-fdea-43b6-a7b5-c55c0a8cbd0d", "mp_id": "mp-1197452", "action_prompt": "Insert a F atom in the line between atoms at indices 15 and 10, and the inserted atom must be 3.70 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4P4C20O8\n_chemical_formula_sum \"Ni4 P4 C20 O8\"\n_cell_length_a 7.12980752\n_cell_length_b 10.5379638\n_cell_length_c 12.190615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 83.76935544\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.444661 0.23812200000000003 0.552432 1.0000\n Ni Ni2 1.0 0.9446610000000003 0.738122 0.9475680000000001 1.0000\n Ni Ni3 1.0 0.555339 0.761878 0.44756800000000013 1.0000\n Ni Ni4 1.0 0.055339 0.261878 0.052432000000000006 1.0000\n P P1 1.0 0.45533100000000015 0.44946 0.7627660000000002 1.0000\n P P2 1.0 0.9553309999999999 0.94946 0.737234 1.0000\n P P3 1.0 0.5446690000000003 0.55054 0.237234 1.0000\n P P4 1.0 0.04466900000000002 0.050539999999999995 0.262766 1.0000\n C C1 1.0 0.426389 0.369065 0.638691 1.0000\n C C2 1.0 0.926389 0.869065 0.861309 1.0000\n C C3 1.0 0.5736110000000003 0.630935 0.361309 1.0000\n C C4 1.0 0.07361100000000001 0.130935 0.138691 1.0000\n C C5 1.0 0.666882 0.34245 0.832436 1.0000\n C C6 1.0 0.166882 0.8424499999999999 0.667564 1.0000\n C C7 1.0 0.333118 0.65755 0.16756400000000002 1.0000\n C C8 1.0 0.8331180000000002 0.15755 0.332436 1.0000\n C C9 1.0 0.736424 0.41455899999999996 0.7527160000000002 1.0000\n C C10 1.0 0.23642400000000016 0.914559 0.7472840000000002 1.0000\n C C11 1.0 0.263576 0.585441 0.24728400000000003 1.0000\n C C12 1.0 0.7635760000000003 0.085441 0.252716 1.0000\n C C13 1.0 0.6843980000000001 0.540313 0.735958 1.0000\n C C14 1.0 0.184398 0.040313 0.764042 1.0000\n C C15 1.0 0.315602 0.459687 0.264042 1.0000\n C C16 1.0 0.815602 0.959687 0.235958 1.0000\n C C17 1.0 0.5840260000000004 0.9907810000000001 0.540004 1.0000\n C C18 1.0 0.08402600000000002 0.490781 0.959996 1.0000\n C C19 1.0 0.415974 0.009219 0.459996 1.0000\n C C20 1.0 0.915974 0.509219 0.040004 1.0000\n O O1 1.0 0.623102 0.089281 0.591137 1.0000\n O O2 1.0 0.12310200000000007 0.589281 0.9088630000000002 1.0000\n O O3 1.0 0.376898 0.910719 0.4088630000000001 1.0000\n O O4 1.0 0.8768980000000003 0.41071899999999995 0.091137 1.0000\n O O5 1.0 0.330354 0.12066900000000001 0.451429 1.0000\n O O6 1.0 0.8303540000000003 0.620669 0.04857100000000001 1.0000\n O O7 1.0 0.6696460000000001 0.8793309999999999 0.548571 1.0000\n O O8 1.0 0.169646 0.379331 0.9514290000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4P4C20O8F\n_chemical_formula_sum \"Ni4 P4 C20 O8 F1\"\n_cell_length_a 7.12980752\n_cell_length_b 10.5379638\n_cell_length_c 12.190615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 83.76935544\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.444661 0.23812200000000003 0.552432 1.0000\n Ni Ni2 1.0 0.9446610000000003 0.738122 0.9475680000000001 1.0000\n Ni Ni3 1.0 0.555339 0.761878 0.44756800000000013 1.0000\n Ni Ni4 1.0 0.055339 0.261878 0.052432000000000006 1.0000\n P P1 1.0 0.45533100000000015 0.44946 0.7627660000000002 1.0000\n P P2 1.0 0.9553309999999999 0.94946 0.737234 1.0000\n P P3 1.0 0.5446690000000003 0.55054 0.237234 1.0000\n P P4 1.0 0.04466900000000002 0.050539999999999995 0.262766 1.0000\n C C1 1.0 0.426389 0.369065 0.638691 1.0000\n C C2 1.0 0.926389 0.869065 0.861309 1.0000\n C C3 1.0 0.5736110000000003 0.630935 0.361309 1.0000\n C C4 1.0 0.07361100000000001 0.130935 0.138691 1.0000\n C C5 1.0 0.666882 0.34245 0.832436 1.0000\n C C6 1.0 0.166882 0.8424499999999999 0.667564 1.0000\n C C7 1.0 0.333118 0.65755 0.16756400000000002 1.0000\n C C8 1.0 0.8331180000000002 0.15755 0.332436 1.0000\n C C9 1.0 0.736424 0.41455899999999996 0.7527160000000002 1.0000\n C C10 1.0 0.23642400000000016 0.914559 0.7472840000000002 1.0000\n C C11 1.0 0.263576 0.585441 0.24728400000000003 1.0000\n C C12 1.0 0.7635760000000003 0.085441 0.252716 1.0000\n C C13 1.0 0.6843980000000001 0.540313 0.735958 1.0000\n C C14 1.0 0.184398 0.040313 0.764042 1.0000\n C C15 1.0 0.315602 0.459687 0.264042 1.0000\n C C16 1.0 0.815602 0.959687 0.235958 1.0000\n C C17 1.0 0.5840260000000004 0.9907810000000001 0.540004 1.0000\n C C18 1.0 0.08402600000000002 0.490781 0.959996 1.0000\n C C19 1.0 0.415974 0.009219 0.459996 1.0000\n C C20 1.0 0.915974 0.509219 0.040004 1.0000\n O O1 1.0 0.623102 0.089281 0.591137 1.0000\n O O2 1.0 0.12310200000000007 0.589281 0.9088630000000002 1.0000\n O O3 1.0 0.376898 0.910719 0.4088630000000001 1.0000\n O O4 1.0 0.8768980000000003 0.41071899999999995 0.091137 1.0000\n O O5 1.0 0.330354 0.12066900000000001 0.451429 1.0000\n O O6 1.0 0.8303540000000003 0.620669 0.04857100000000001 1.0000\n O O7 1.0 0.6696460000000001 0.8793309999999999 0.548571 1.0000\n O O8 1.0 0.169646 0.379331 0.9514290000000002 1.0000\n F F1 1.0 0.6465324670000003 0.49791381500000004 0.353195687 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9d578b1-7b78-42e8-b695-b9f2c9604a88", "mp_id": "mp-1047", "action_prompt": "Insert a Cm atom in the line between atoms at indices 1 and 7, and the inserted atom must be 2.69 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6N4\n_chemical_formula_sum \"Ca6 N4\"\n_cell_length_a 6.57503857\n_cell_length_b 6.57503757\n_cell_length_c 6.575037730000001\n_cell_angle_alpha 56.04671973000001\n_cell_angle_beta 56.04673021\n_cell_angle_gamma 56.046734570000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.45067741 0.04932259 1.0000\n Ca Ca2 1.0 0.049322590000000124 0.75 0.45067741 1.0000\n Ca Ca3 1.0 0.45067741 0.04932259000000005 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.9506774099999998 0.25 0.54932259 1.0000\n Ca Ca5 1.0 0.25000000000000006 0.54932259 0.95067741 1.0000\n Ca Ca6 1.0 0.5493225899999998 0.95067741 0.25 1.0000\n N N1 1.0 0.8536556499999998 0.8536556500000001 0.85365565 1.0000\n N N2 1.0 0.6463443500000001 0.6463443500000001 0.64634435 1.0000\n N N3 1.0 0.14634534999999996 0.14634535 0.14634534999999999 1.0000\n N N4 1.0 0.35365564999999993 0.35365565 0.35365564999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6N4Cm\n_chemical_formula_sum \"Ca6 N4 Cm1\"\n_cell_length_a 6.57503857\n_cell_length_b 6.57503757\n_cell_length_c 6.575037730000001\n_cell_angle_alpha 56.04671973000001\n_cell_angle_beta 56.04673021\n_cell_angle_gamma 56.046734570000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.45067741 0.04932259 1.0000\n Ca Ca2 1.0 0.049322590000000124 0.75 0.45067741 1.0000\n Ca Ca3 1.0 0.45067741 0.04932259000000005 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.9506774099999998 0.25 0.54932259 1.0000\n Ca Ca5 1.0 0.25000000000000006 0.54932259 0.95067741 1.0000\n Ca Ca6 1.0 0.5493225899999998 0.95067741 0.25 1.0000\n N N1 1.0 0.8536556499999998 0.8536556500000001 0.85365565 1.0000\n N N2 1.0 0.6463443500000001 0.6463443500000001 0.64634435 1.0000\n N N3 1.0 0.14634534999999996 0.14634535 0.14634534999999999 1.0000\n N N4 1.0 0.35365564999999993 0.35365565 0.35365564999999993 1.0000\n Cm Cm1 1.0 0.4152969288800001 0.6864590865500001 0.5706212442199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f7a5071-d947-40e0-a6f3-502038c602ad", "mp_id": "mp-695955", "action_prompt": "Insert a Te atom in the line between atoms at indices 41 and 26, and the inserted atom must be 7.86 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural P6H22N8O18\n_chemical_formula_sum \"P6 H22 N8 O18\"\n_cell_length_a 8.034132\n_cell_length_b 8.26015182\n_cell_length_c 8.52604156\n_cell_angle_alpha 78.17442647\n_cell_angle_beta 75.33512221\n_cell_angle_gamma 86.16244251999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.159594 0.711743 0.537066 1.0000\n P P2 1.0 0.840406 0.28825699999999993 0.462934 1.0000\n P P3 1.0 0.6929220000000001 0.995825 0.694038 1.0000\n P P4 1.0 0.307078 0.004175 0.305962 1.0000\n P P5 1.0 0.961373 0.811607 0.848017 1.0000\n P P6 1.0 0.038627 0.188393 0.15198299999999992 1.0000\n H H1 1.0 0.9230399999999999 0.742913 0.340941 1.0000\n H H2 1.0 0.07695999999999997 0.257087 0.659059 1.0000\n H H3 1.0 0.16660899999999998 0.252917 0.829241 1.0000\n H H4 1.0 0.8333909999999999 0.747083 0.170759 1.0000\n H H5 1.0 0.18842800000000004 0.084934 0.73908 1.0000\n H H6 1.0 0.8115719999999996 0.915066 0.2609199999999998 1.0000\n H H7 1.0 0.44435800000000014 0.23536900000000008 0.6553699999999997 1.0000\n H H8 1.0 0.555642 0.764631 0.34463 1.0000\n H H9 1.0 0.33249600000000007 0.417116 0.588882 1.0000\n H H10 1.0 0.6675039999999997 0.582884 0.411118 1.0000\n H H11 1.0 0.6415420000000001 0.7532610000000001 0.5136749999999997 1.0000\n H H12 1.0 0.35845799999999967 0.246739 0.486325 1.0000\n H H13 1.0 0.43218299999999993 0.782453 0.048266 1.0000\n H H14 1.0 0.5678169999999997 0.217547 0.951734 1.0000\n H H15 1.0 0.285628 0.766175 0.940558 1.0000\n H H16 1.0 0.714372 0.233825 0.05944199999999998 1.0000\n H H17 1.0 0.48499700000000007 0.674416 0.893328 1.0000\n H H18 1.0 0.515003 0.325584 0.106672 1.0000\n H H19 1.0 0.746572 0.4132100000000001 0.78826 1.0000\n H H20 1.0 0.253428 0.58679 0.21174 1.0000\n H H21 1.0 0.7394460000000002 0.5122 0.941301 1.0000\n H H22 1.0 0.26055399999999984 0.4878 0.058699 1.0000\n N N1 1.0 0.184223 0.21494600000000008 0.7125729999999997 1.0000\n N N2 1.0 0.815777 0.785054 0.287427 1.0000\n N N3 1.0 0.658091 0.715959 0.397961 1.0000\n N N4 1.0 0.3419090000000001 0.284041 0.602039 1.0000\n N N5 1.0 0.3859699999999999 0.703277 0.988822 1.0000\n N N6 1.0 0.61403 0.296723 0.011178 1.0000\n N N7 1.0 0.6668829999999997 0.44732900000000003 0.891855 1.0000\n N N8 1.0 0.333117 0.552671 0.108145 1.0000\n O O1 1.0 0.21252499999999985 0.9072779999999999 0.490598 1.0000\n O O2 1.0 0.787475 0.092722 0.509402 1.0000\n O O3 1.0 0.00034299999999999267 0.712204 0.697404 1.0000\n O O4 1.0 0.9996569999999999 0.287796 0.302596 1.0000\n O O5 1.0 0.850886 0.9718199999999999 0.78367 1.0000\n O O6 1.0 0.14911399999999997 0.028179999999999993 0.21633 1.0000\n O O7 1.0 0.693135 0.39018700000000006 0.414416 1.0000\n O O8 1.0 0.30686499999999994 0.609813 0.585584 1.0000\n O O9 1.0 0.08725500000000005 0.670603 0.40427899999999983 1.0000\n O O10 1.0 0.912745 0.32939699999999994 0.595721 1.0000\n O O11 1.0 0.636964 0.833024 0.675995 1.0000\n O O12 1.0 0.363036 0.166976 0.324005 1.0000\n O O13 1.0 0.562717 0.11051600000000003 0.778653 1.0000\n O O14 1.0 0.43728300000000003 0.889484 0.221347 1.0000\n O O15 1.0 0.8757309999999997 0.120474 0.136737 1.0000\n O O16 1.0 0.124269 0.879526 0.863263 1.0000\n O O17 1.0 0.8491399999999999 0.702575 0.9944089999999999 1.0000\n O O18 1.0 0.15086 0.297425 0.005591 1.0000\n", "output": "data_image0\n_chemical_formula_structural P6H22N8O18Te\n_chemical_formula_sum \"P6 H22 N8 O18 Te1\"\n_cell_length_a 8.034132\n_cell_length_b 8.26015182\n_cell_length_c 8.52604156\n_cell_angle_alpha 78.17442647\n_cell_angle_beta 75.33512221\n_cell_angle_gamma 86.16244251999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.159594 0.711743 0.537066 1.0000\n P P2 1.0 0.840406 0.28825699999999993 0.462934 1.0000\n P P3 1.0 0.6929220000000001 0.995825 0.694038 1.0000\n P P4 1.0 0.307078 0.004175 0.305962 1.0000\n P P5 1.0 0.961373 0.811607 0.848017 1.0000\n P P6 1.0 0.038627 0.188393 0.15198299999999992 1.0000\n H H1 1.0 0.9230399999999999 0.742913 0.340941 1.0000\n H H2 1.0 0.07695999999999997 0.257087 0.659059 1.0000\n H H3 1.0 0.16660899999999998 0.252917 0.829241 1.0000\n H H4 1.0 0.8333909999999999 0.747083 0.170759 1.0000\n H H5 1.0 0.18842800000000004 0.084934 0.73908 1.0000\n H H6 1.0 0.8115719999999996 0.915066 0.2609199999999998 1.0000\n H H7 1.0 0.44435800000000014 0.23536900000000008 0.6553699999999997 1.0000\n H H8 1.0 0.555642 0.764631 0.34463 1.0000\n H H9 1.0 0.33249600000000007 0.417116 0.588882 1.0000\n H H10 1.0 0.6675039999999997 0.582884 0.411118 1.0000\n H H11 1.0 0.6415420000000001 0.7532610000000001 0.5136749999999997 1.0000\n H H12 1.0 0.35845799999999967 0.246739 0.486325 1.0000\n H H13 1.0 0.43218299999999993 0.782453 0.048266 1.0000\n H H14 1.0 0.5678169999999997 0.217547 0.951734 1.0000\n H H15 1.0 0.285628 0.766175 0.940558 1.0000\n H H16 1.0 0.714372 0.233825 0.05944199999999998 1.0000\n H H17 1.0 0.48499700000000007 0.674416 0.893328 1.0000\n H H18 1.0 0.515003 0.325584 0.106672 1.0000\n H H19 1.0 0.746572 0.4132100000000001 0.78826 1.0000\n H H20 1.0 0.253428 0.58679 0.21174 1.0000\n H H21 1.0 0.7394460000000002 0.5122 0.941301 1.0000\n H H22 1.0 0.26055399999999984 0.4878 0.058699 1.0000\n N N1 1.0 0.184223 0.21494600000000008 0.7125729999999997 1.0000\n N N2 1.0 0.815777 0.785054 0.287427 1.0000\n N N3 1.0 0.658091 0.715959 0.397961 1.0000\n N N4 1.0 0.3419090000000001 0.284041 0.602039 1.0000\n N N5 1.0 0.3859699999999999 0.703277 0.988822 1.0000\n N N6 1.0 0.61403 0.296723 0.011178 1.0000\n N N7 1.0 0.6668829999999997 0.44732900000000003 0.891855 1.0000\n N N8 1.0 0.333117 0.552671 0.108145 1.0000\n O O1 1.0 0.21252499999999985 0.9072779999999999 0.490598 1.0000\n O O2 1.0 0.787475 0.092722 0.509402 1.0000\n O O3 1.0 0.00034299999999999267 0.712204 0.697404 1.0000\n O O4 1.0 0.9996569999999999 0.287796 0.302596 1.0000\n O O5 1.0 0.850886 0.9718199999999999 0.78367 1.0000\n O O6 1.0 0.14911399999999997 0.028179999999999993 0.21633 1.0000\n O O7 1.0 0.693135 0.39018700000000006 0.414416 1.0000\n O O8 1.0 0.30686499999999994 0.609813 0.585584 1.0000\n O O9 1.0 0.08725500000000005 0.670603 0.40427899999999983 1.0000\n O O10 1.0 0.912745 0.32939699999999994 0.595721 1.0000\n O O11 1.0 0.636964 0.833024 0.675995 1.0000\n O O12 1.0 0.363036 0.166976 0.324005 1.0000\n O O13 1.0 0.562717 0.11051600000000003 0.778653 1.0000\n O O14 1.0 0.43728300000000003 0.889484 0.221347 1.0000\n O O15 1.0 0.8757309999999997 0.120474 0.136737 1.0000\n O O16 1.0 0.124269 0.879526 0.863263 1.0000\n O O17 1.0 0.8491399999999999 0.702575 0.9944089999999999 1.0000\n O O18 1.0 0.15086 0.297425 0.005591 1.0000\n Te Te1 1.0 0.6036696400000001 0.40087539999999994 0.7745576700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "350e1f40-6887-40b9-9a22-9e4487d9a5e6", "mp_id": "mp-676665", "action_prompt": "Insert a Ru atom in the line between atoms at indices 6 and 8, and the inserted atom must be 4.29 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24Ru\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24 Ru1\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n Ru Ru1 1.0 0.201758694 0.20391293399999996 0.18484576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db3811f7-82fa-4dcd-b6eb-ab24fcfff27b", "mp_id": "mp-1193985", "action_prompt": "Insert a P atom in the line between atoms at indices 16 and 14, and the inserted atom must be 1.96 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Co21B6\n_chemical_formula_sum \"Ta2 Co21 B6\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Co21B6P\n_chemical_formula_sum \"Ta2 Co21 B6 P1\"\n_cell_length_a 7.42278272\n_cell_length_b 7.42278272\n_cell_length_c 7.42278272\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.7499999999999997 0.7500000000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.616622 0.6166220000000001 0.150134 1.0000\n Co Co3 1.0 0.6166220000000006 0.15013400000000002 0.616622 1.0000\n Co Co4 1.0 0.150134 0.6166220000000001 0.616622 1.0000\n Co Co5 1.0 0.616622 0.6166220000000001 0.616622 1.0000\n Co Co6 1.0 0.383378 0.38337799999999994 0.849866 1.0000\n Co Co7 1.0 0.383378 0.849866 0.383378 1.0000\n Co Co8 1.0 0.849866 0.383378 0.383378 1.0000\n Co Co9 1.0 0.383378 0.383378 0.383378 1.0000\n Co Co10 1.0 2.6459767158578113e-16 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co11 1.0 0.661996 6.908326284704772e-17 0.3380040000000001 1.0000\n Co Co12 1.0 0.0 0.661996 0.3380040000000001 1.0000\n Co Co13 1.0 0.661996 0.338004 0.0 1.0000\n Co Co14 1.0 0.0 0.338004 0.0 1.0000\n Co Co15 1.0 0.0 0.338004 0.661996 1.0000\n Co Co16 1.0 0.338004 0.661996 0.0 1.0000\n Co Co17 1.0 0.338004 0.0 0.661996 1.0000\n Co Co18 1.0 0.338004 0.0 0.0 1.0000\n Co Co19 1.0 0.0 0.0 0.661996 1.0000\n Co Co20 1.0 0.0 0.661996 0.0 1.0000\n Co Co21 1.0 0.661996 0.0 0.0 1.0000\n B B1 1.0 0.7253220000000001 0.7253220000000001 0.274678 1.0000\n B B2 1.0 0.2746779999999999 0.7253220000000001 0.274678 1.0000\n B B3 1.0 0.725322 0.274678 0.274678 1.0000\n B B4 1.0 0.27467800000000037 0.274678 0.725322 1.0000\n B B5 1.0 0.7253220000000001 0.274678 0.725322 1.0000\n B B6 1.0 0.2746779999999999 0.7253220000000001 0.725322 1.0000\n P P1 1.0 0.263474408 0.338004 0.39852159200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04c3ef69-6aec-45fe-b01d-83ac2b43facf", "mp_id": "mp-1213900", "action_prompt": "Insert a K atom in the line between atoms at indices 66 and 63, and the inserted atom must be 6.03 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co8S12N8O48\n_chemical_formula_sum \"Co8 S12 N8 O48\"\n_cell_length_a 9.906579\n_cell_length_b 9.906579\n_cell_length_c 9.906579\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.33686 0.33686 0.33686 1.0000\n Co Co2 1.0 0.16314 0.66314 0.83686 1.0000\n Co Co3 1.0 0.66314 0.83686 0.16314 1.0000\n Co Co4 1.0 0.83686 0.16314 0.66314 1.0000\n Co Co5 1.0 0.599655 0.599655 0.599655 1.0000\n Co Co6 1.0 0.900345 0.400345 0.099655 1.0000\n Co Co7 1.0 0.400345 0.099655 0.900345 1.0000\n Co Co8 1.0 0.099655 0.900345 0.400345 1.0000\n S S1 1.0 0.017554 0.21655 0.376093 1.0000\n S S2 1.0 0.482446 0.78345 0.876093 1.0000\n S S3 1.0 0.9824459999999999 0.71655 0.12390700000000002 1.0000\n S S4 1.0 0.376093 0.017554 0.21655 1.0000\n S S5 1.0 0.517554 0.28345 0.623907 1.0000\n S S6 1.0 0.876093 0.482446 0.78345 1.0000\n S S7 1.0 0.12390700000000002 0.9824459999999999 0.71655 1.0000\n S S8 1.0 0.623907 0.517554 0.28345 1.0000\n S S9 1.0 0.21655 0.376093 0.017554 1.0000\n S S10 1.0 0.71655 0.12390700000000002 0.9824459999999999 1.0000\n S S11 1.0 0.28345 0.623907 0.517554 1.0000\n S S12 1.0 0.78345 0.876093 0.482446 1.0000\n N N1 1.0 0.04792 0.04792 0.04792 1.0000\n N N2 1.0 0.45208000000000004 0.95208 0.54792 1.0000\n N N3 1.0 0.95208 0.54792 0.45208000000000004 1.0000\n N N4 1.0 0.54792 0.45208000000000004 0.95208 1.0000\n N N5 1.0 0.816557 0.816557 0.816557 1.0000\n N N6 1.0 0.683443 0.183443 0.316557 1.0000\n N N7 1.0 0.183443 0.316557 0.683443 1.0000\n N N8 1.0 0.316557 0.683443 0.183443 1.0000\n O O1 1.0 0.011163 0.072769 0.332175 1.0000\n O O2 1.0 0.488837 0.927231 0.8321749999999999 1.0000\n O O3 1.0 0.9888370000000001 0.572769 0.167825 1.0000\n O O4 1.0 0.332175 0.011163 0.072769 1.0000\n O O5 1.0 0.511163 0.427231 0.667825 1.0000\n O O6 1.0 0.8321749999999999 0.488837 0.927231 1.0000\n O O7 1.0 0.167825 0.9888370000000001 0.572769 1.0000\n O O8 1.0 0.667825 0.511163 0.427231 1.0000\n O O9 1.0 0.072769 0.332175 0.011163 1.0000\n O O10 1.0 0.572769 0.167825 0.9888370000000001 1.0000\n O O11 1.0 0.427231 0.667825 0.511163 1.0000\n O O12 1.0 0.927231 0.8321749999999999 0.488837 1.0000\n O O13 1.0 0.2665 0.49659799999999993 0.440242 1.0000\n O O14 1.0 0.2335 0.503402 0.940242 1.0000\n O O15 1.0 0.7335 0.996598 0.059758 1.0000\n O O16 1.0 0.440242 0.2665 0.49659799999999993 1.0000\n O O17 1.0 0.7665 0.003402 0.559758 1.0000\n O O18 1.0 0.940242 0.2335 0.503402 1.0000\n O O19 1.0 0.059758 0.7335 0.996598 1.0000\n O O20 1.0 0.559758 0.7665 0.003402 1.0000\n O O21 1.0 0.49659799999999993 0.440242 0.2665 1.0000\n O O22 1.0 0.996598 0.059758 0.7335 1.0000\n O O23 1.0 0.003402 0.559758 0.7665 1.0000\n O O24 1.0 0.503402 0.940242 0.2335 1.0000\n O O25 1.0 0.041417 0.804503 0.22708 1.0000\n O O26 1.0 0.4585830000000001 0.19549700000000003 0.7270800000000001 1.0000\n O O27 1.0 0.958583 0.304503 0.27292 1.0000\n O O28 1.0 0.22708 0.041417 0.804503 1.0000\n O O29 1.0 0.541417 0.695497 0.77292 1.0000\n O O30 1.0 0.7270800000000001 0.4585830000000001 0.19549700000000003 1.0000\n O O31 1.0 0.27292 0.958583 0.304503 1.0000\n O O32 1.0 0.77292 0.541417 0.695497 1.0000\n O O33 1.0 0.804503 0.22708 0.041417 1.0000\n O O34 1.0 0.304503 0.27292 0.958583 1.0000\n O O35 1.0 0.695497 0.77292 0.541417 1.0000\n O O36 1.0 0.19549700000000003 0.7270800000000001 0.4585830000000001 1.0000\n O O37 1.0 0.160886 0.253582 0.400506 1.0000\n O O38 1.0 0.339114 0.746417 0.900506 1.0000\n O O39 1.0 0.839114 0.753583 0.099494 1.0000\n O O40 1.0 0.400506 0.160886 0.253582 1.0000\n O O41 1.0 0.660886 0.24641800000000003 0.599494 1.0000\n O O42 1.0 0.900506 0.339114 0.746417 1.0000\n O O43 1.0 0.099494 0.839114 0.753583 1.0000\n O O44 1.0 0.599494 0.660886 0.24641800000000003 1.0000\n O O45 1.0 0.253582 0.400506 0.160886 1.0000\n O O46 1.0 0.753583 0.099494 0.839114 1.0000\n O O47 1.0 0.24641800000000003 0.599494 0.660886 1.0000\n O O48 1.0 0.746417 0.900506 0.339114 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co8S12N8O48K\n_chemical_formula_sum \"Co8 S12 N8 O48 K1\"\n_cell_length_a 9.906579\n_cell_length_b 9.906579\n_cell_length_c 9.906579\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.33686 0.33686 0.33686 1.0000\n Co Co2 1.0 0.16314 0.66314 0.83686 1.0000\n Co Co3 1.0 0.66314 0.83686 0.16314 1.0000\n Co Co4 1.0 0.83686 0.16314 0.66314 1.0000\n Co Co5 1.0 0.599655 0.599655 0.599655 1.0000\n Co Co6 1.0 0.900345 0.400345 0.099655 1.0000\n Co Co7 1.0 0.400345 0.099655 0.900345 1.0000\n Co Co8 1.0 0.099655 0.900345 0.400345 1.0000\n S S1 1.0 0.017554 0.21655 0.376093 1.0000\n S S2 1.0 0.482446 0.78345 0.876093 1.0000\n S S3 1.0 0.9824459999999999 0.71655 0.12390700000000002 1.0000\n S S4 1.0 0.376093 0.017554 0.21655 1.0000\n S S5 1.0 0.517554 0.28345 0.623907 1.0000\n S S6 1.0 0.876093 0.482446 0.78345 1.0000\n S S7 1.0 0.12390700000000002 0.9824459999999999 0.71655 1.0000\n S S8 1.0 0.623907 0.517554 0.28345 1.0000\n S S9 1.0 0.21655 0.376093 0.017554 1.0000\n S S10 1.0 0.71655 0.12390700000000002 0.9824459999999999 1.0000\n S S11 1.0 0.28345 0.623907 0.517554 1.0000\n S S12 1.0 0.78345 0.876093 0.482446 1.0000\n N N1 1.0 0.04792 0.04792 0.04792 1.0000\n N N2 1.0 0.45208000000000004 0.95208 0.54792 1.0000\n N N3 1.0 0.95208 0.54792 0.45208000000000004 1.0000\n N N4 1.0 0.54792 0.45208000000000004 0.95208 1.0000\n N N5 1.0 0.816557 0.816557 0.816557 1.0000\n N N6 1.0 0.683443 0.183443 0.316557 1.0000\n N N7 1.0 0.183443 0.316557 0.683443 1.0000\n N N8 1.0 0.316557 0.683443 0.183443 1.0000\n O O1 1.0 0.011163 0.072769 0.332175 1.0000\n O O2 1.0 0.488837 0.927231 0.8321749999999999 1.0000\n O O3 1.0 0.9888370000000001 0.572769 0.167825 1.0000\n O O4 1.0 0.332175 0.011163 0.072769 1.0000\n O O5 1.0 0.511163 0.427231 0.667825 1.0000\n O O6 1.0 0.8321749999999999 0.488837 0.927231 1.0000\n O O7 1.0 0.167825 0.9888370000000001 0.572769 1.0000\n O O8 1.0 0.667825 0.511163 0.427231 1.0000\n O O9 1.0 0.072769 0.332175 0.011163 1.0000\n O O10 1.0 0.572769 0.167825 0.9888370000000001 1.0000\n O O11 1.0 0.427231 0.667825 0.511163 1.0000\n O O12 1.0 0.927231 0.8321749999999999 0.488837 1.0000\n O O13 1.0 0.2665 0.49659799999999993 0.440242 1.0000\n O O14 1.0 0.2335 0.503402 0.940242 1.0000\n O O15 1.0 0.7335 0.996598 0.059758 1.0000\n O O16 1.0 0.440242 0.2665 0.49659799999999993 1.0000\n O O17 1.0 0.7665 0.003402 0.559758 1.0000\n O O18 1.0 0.940242 0.2335 0.503402 1.0000\n O O19 1.0 0.059758 0.7335 0.996598 1.0000\n O O20 1.0 0.559758 0.7665 0.003402 1.0000\n O O21 1.0 0.49659799999999993 0.440242 0.2665 1.0000\n O O22 1.0 0.996598 0.059758 0.7335 1.0000\n O O23 1.0 0.003402 0.559758 0.7665 1.0000\n O O24 1.0 0.503402 0.940242 0.2335 1.0000\n O O25 1.0 0.041417 0.804503 0.22708 1.0000\n O O26 1.0 0.4585830000000001 0.19549700000000003 0.7270800000000001 1.0000\n O O27 1.0 0.958583 0.304503 0.27292 1.0000\n O O28 1.0 0.22708 0.041417 0.804503 1.0000\n O O29 1.0 0.541417 0.695497 0.77292 1.0000\n O O30 1.0 0.7270800000000001 0.4585830000000001 0.19549700000000003 1.0000\n O O31 1.0 0.27292 0.958583 0.304503 1.0000\n O O32 1.0 0.77292 0.541417 0.695497 1.0000\n O O33 1.0 0.804503 0.22708 0.041417 1.0000\n O O34 1.0 0.304503 0.27292 0.958583 1.0000\n O O35 1.0 0.695497 0.77292 0.541417 1.0000\n O O36 1.0 0.19549700000000003 0.7270800000000001 0.4585830000000001 1.0000\n O O37 1.0 0.160886 0.253582 0.400506 1.0000\n O O38 1.0 0.339114 0.746417 0.900506 1.0000\n O O39 1.0 0.839114 0.753583 0.099494 1.0000\n O O40 1.0 0.400506 0.160886 0.253582 1.0000\n O O41 1.0 0.660886 0.24641800000000003 0.599494 1.0000\n O O42 1.0 0.900506 0.339114 0.746417 1.0000\n O O43 1.0 0.099494 0.839114 0.753583 1.0000\n O O44 1.0 0.599494 0.660886 0.24641800000000003 1.0000\n O O45 1.0 0.253582 0.400506 0.160886 1.0000\n O O46 1.0 0.753583 0.099494 0.839114 1.0000\n O O47 1.0 0.24641800000000003 0.599494 0.660886 1.0000\n O O48 1.0 0.746417 0.900506 0.339114 1.0000\n K K1 1.0 0.30748635800000007 0.7316915220000001 0.396101514 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd7fa517-7ab6-4d7e-86ac-4fbb2b90bc9f", "mp_id": "mp-2228948", "action_prompt": "Insert a Tl atom in the line between atoms at indices 13 and 10, and the inserted atom must be 5.16 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgSb2P2H2O10\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgSb2P2H2O10Tl\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10 Tl1\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n Tl Tl1 1.0 0.4072412523 0.28504987037000007 0.42023423718999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04704409-009b-4a0f-9320-a7e0bdf403ce", "mp_id": "mp-1046973", "action_prompt": "Insert a Er atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.34 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16Er\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16 Er1\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n Er Er1 1.0 0.793115395 0.6504436049999999 0.36823600000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05980881-6e8a-487e-a9a7-6ee0ac556871", "mp_id": "mp-1228150", "action_prompt": "Insert a Cf atom in the line between atoms at indices 9 and 11, and the inserted atom must be 1.28 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3LaNb3O12\n_chemical_formula_sum \"Ba3 La1 Nb3 O12\"\n_cell_length_a 9.93219031\n_cell_length_b 9.932190310000001\n_cell_length_c 9.93218995\n_cell_angle_alpha 34.142241270000014\n_cell_angle_beta 34.142241270000014\n_cell_angle_gamma 34.142239020000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7102699999999998 0.7102700000000001 0.71027 1.0000\n Ba Ba2 1.0 0.28852799999999995 0.2885280000000001 0.288528 1.0000\n Ba Ba3 1.0 0.13114399999999998 0.13114399999999998 0.131144 1.0000\n La La1 1.0 0.853796 0.853796 0.853796 1.0000\n Nb Nb1 1.0 0.57475 0.57475 0.57475 1.0000\n Nb Nb2 1.0 0.4239240000000001 0.423924 0.423924 1.0000\n Nb Nb3 1.0 0.9987049999999991 0.9987050000000002 0.998705 1.0000\n O O1 1.0 0.20887700000000015 0.712458 0.20887699999999998 1.0000\n O O2 1.0 0.2088770000000001 0.20887700000000006 0.7124579999999999 1.0000\n O O3 1.0 0.7124580000000003 0.20887700000000003 0.20887699999999998 1.0000\n O O4 1.0 0.795582 0.28894800000000004 0.795582 1.0000\n O O5 1.0 0.7955819999999998 0.7955820000000002 0.288948 1.0000\n O O6 1.0 0.2889479999999997 0.7955820000000002 0.795582 1.0000\n O O7 1.0 0.3780039999999999 0.8764300000000002 0.378004 1.0000\n O O8 1.0 0.37800399999999956 0.37800399999999995 0.87643 1.0000\n O O9 1.0 0.8764299999999998 0.378004 0.378004 1.0000\n O O10 1.0 0.6254109999999999 0.12529899999999997 0.625411 1.0000\n O O11 1.0 0.6254109999999999 0.625411 0.12529899999999997 1.0000\n O O12 1.0 0.1252989999999996 0.6254110000000003 0.625411 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3LaNb3O12Cf\n_chemical_formula_sum \"Ba3 La1 Nb3 O12 Cf1\"\n_cell_length_a 9.93219031\n_cell_length_b 9.932190310000001\n_cell_length_c 9.93218995\n_cell_angle_alpha 34.142241270000014\n_cell_angle_beta 34.142241270000014\n_cell_angle_gamma 34.142239020000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7102699999999998 0.7102700000000001 0.71027 1.0000\n Ba Ba2 1.0 0.28852799999999995 0.2885280000000001 0.288528 1.0000\n Ba Ba3 1.0 0.13114399999999998 0.13114399999999998 0.131144 1.0000\n La La1 1.0 0.853796 0.853796 0.853796 1.0000\n Nb Nb1 1.0 0.57475 0.57475 0.57475 1.0000\n Nb Nb2 1.0 0.4239240000000001 0.423924 0.423924 1.0000\n Nb Nb3 1.0 0.9987049999999991 0.9987050000000002 0.998705 1.0000\n O O1 1.0 0.20887700000000015 0.712458 0.20887699999999998 1.0000\n O O2 1.0 0.2088770000000001 0.20887700000000006 0.7124579999999999 1.0000\n O O3 1.0 0.7124580000000003 0.20887700000000003 0.20887699999999998 1.0000\n O O4 1.0 0.795582 0.28894800000000004 0.795582 1.0000\n O O5 1.0 0.7955819999999998 0.7955820000000002 0.288948 1.0000\n O O6 1.0 0.2889479999999997 0.7955820000000002 0.795582 1.0000\n O O7 1.0 0.3780039999999999 0.8764300000000002 0.378004 1.0000\n O O8 1.0 0.37800399999999956 0.37800399999999995 0.87643 1.0000\n O O9 1.0 0.8764299999999998 0.378004 0.378004 1.0000\n O O10 1.0 0.6254109999999999 0.12529899999999997 0.625411 1.0000\n O O11 1.0 0.6254109999999999 0.625411 0.12529899999999997 1.0000\n O O12 1.0 0.1252989999999996 0.6254110000000003 0.625411 1.0000\n Cf Cf1 1.0 0.727170948 0.31272378500000003 0.22304956699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77dd809d-3310-448d-ac0f-42112ee316fb", "mp_id": "mp-2240197", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 3, and the inserted atom must be 5.59 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV2H2O5\n_chemical_formula_sum \"Mg1 V2 H2 O5\"\n_cell_length_a 3.08567311\n_cell_length_b 5.18458825\n_cell_length_c 6.51517495\n_cell_angle_alpha 101.57425296\n_cell_angle_beta 103.70241191\n_cell_angle_gamma 89.99272988000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22585967 0.95077374 0.45293895 1.0000\n V V1 1.0 0.86008734 0.56919979 0.72099676 1.0000\n V V2 1.0 0.13350287 0.41064019 0.26723148 1.0000\n H H1 1.0 0.55131991 0.97444769 0.10231063 1.0000\n H H2 1.0 0.42112788 0.04722995000000001 0.841312 1.0000\n O O1 1.0 0.9947233199999999 0.47719666 0.9904494699999998 1.0000\n O O2 1.0 0.6997067500000002 0.66830065 0.40118322 1.0000\n O O3 1.0 0.29030919 0.3346504599999999 0.58294967 1.0000\n O O4 1.0 0.3827521599999999 0.86261725 0.7651077699999999 1.0000\n O O5 1.0 0.6176939100000001 0.11119363 0.23489504 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV2H2O5Sn\n_chemical_formula_sum \"Mg1 V2 H2 O5 Sn1\"\n_cell_length_a 3.08567311\n_cell_length_b 5.18458825\n_cell_length_c 6.51517495\n_cell_angle_alpha 101.57425296\n_cell_angle_beta 103.70241191\n_cell_angle_gamma 89.99272988000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22585967 0.95077374 0.45293895 1.0000\n V V1 1.0 0.86008734 0.56919979 0.72099676 1.0000\n V V2 1.0 0.13350287 0.41064019 0.26723148 1.0000\n H H1 1.0 0.55131991 0.97444769 0.10231063 1.0000\n H H2 1.0 0.42112788 0.04722995000000001 0.841312 1.0000\n O O1 1.0 0.9947233199999999 0.47719666 0.9904494699999998 1.0000\n O O2 1.0 0.6997067500000002 0.66830065 0.40118322 1.0000\n O O3 1.0 0.29030919 0.3346504599999999 0.58294967 1.0000\n O O4 1.0 0.3827521599999999 0.86261725 0.7651077699999999 1.0000\n O O5 1.0 0.6176939100000001 0.11119363 0.23489504 1.0000\n Sn Sn1 1.0 0.51773036626 0.7352255130800002 0.29297298346000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf2b86a2-ad43-48fe-8022-f70b0627dd5d", "mp_id": "mp-1100332", "action_prompt": "Insert a Re atom in the line between atoms at indices 3 and 0, and the inserted atom must be 1.03 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Sn2S8\n_chemical_formula_sum \"Ca4 Sn2 S8\"\n_cell_length_a 7.98651512\n_cell_length_b 7.98651512\n_cell_length_c 7.986515119999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.125 0.625 0.125 1.0000\n Ca Ca2 1.0 0.6250000000000001 0.12499999999999994 0.125 1.0000\n Ca Ca3 1.0 0.12500000000000003 0.12499999999999994 0.125 1.0000\n Ca Ca4 1.0 0.12500000000000006 0.1250000000000001 0.6249999999999998 1.0000\n Sn Sn1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.75 0.75 0.75 1.0000\n S S1 1.0 0.37492400000000004 0.8752269999999999 0.374924 1.0000\n S S2 1.0 0.8752269999999999 0.374924 0.374924 1.0000\n S S3 1.0 0.37492400000000004 0.374924 0.374924 1.0000\n S S4 1.0 0.374924 0.3749239999999999 0.875227 1.0000\n S S5 1.0 0.8750760000000005 0.3747730000000001 0.875076 1.0000\n S S6 1.0 0.3747730000000007 0.8750759999999999 0.875076 1.0000\n S S7 1.0 0.8750760000000002 0.8750759999999999 0.875076 1.0000\n S S8 1.0 0.8750760000000006 0.8750759999999996 0.374773 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn2S8Re\n_chemical_formula_sum \"Ca4 Sn2 S8 Re1\"\n_cell_length_a 7.98651512\n_cell_length_b 7.98651512\n_cell_length_c 7.986515119999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.125 0.625 0.125 1.0000\n Ca Ca2 1.0 0.6250000000000001 0.12499999999999994 0.125 1.0000\n Ca Ca3 1.0 0.12500000000000003 0.12499999999999994 0.125 1.0000\n Ca Ca4 1.0 0.12500000000000006 0.1250000000000001 0.6249999999999998 1.0000\n Sn Sn1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.75 0.75 0.75 1.0000\n S S1 1.0 0.37492400000000004 0.8752269999999999 0.374924 1.0000\n S S2 1.0 0.8752269999999999 0.374924 0.374924 1.0000\n S S3 1.0 0.37492400000000004 0.374924 0.374924 1.0000\n S S4 1.0 0.374924 0.3749239999999999 0.875227 1.0000\n S S5 1.0 0.8750760000000005 0.3747730000000001 0.875076 1.0000\n S S6 1.0 0.3747730000000007 0.8750759999999999 0.875076 1.0000\n S S7 1.0 0.8750760000000002 0.8750759999999999 0.875076 1.0000\n S S8 1.0 0.8750760000000006 0.8750759999999996 0.374773 1.0000\n Re Re1 1.0 0.125 0.25400000000000006 0.4959999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b83c60fb-10ea-448b-81ad-5918162d295e", "mp_id": "mp-31430", "action_prompt": "Insert a O atom in the line between atoms at indices 3 and 0, and the inserted atom must be 4.66 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na16In8\n_chemical_formula_sum \"Na16 In8\"\n_cell_length_a 8.15097133\n_cell_length_b 8.15097091\n_cell_length_c 11.60454069\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.66587737\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.06602365 0.93397635 0.0 1.0000\n Na Na2 1.0 0.93397635 0.06602365 0.49999999999999994 1.0000\n Na Na3 1.0 0.59035682 0.59035682 0.25 1.0000\n Na Na4 1.0 0.40964317999999983 0.40964318 0.75 1.0000\n Na Na5 1.0 0.4980521 0.89630088 0.42000317 1.0000\n Na Na6 1.0 0.5019479 0.10369912 0.92000317 1.0000\n Na Na7 1.0 0.89630088 0.4980521 0.07999683 1.0000\n Na Na8 1.0 0.10369911999999996 0.5019479 0.57999683 1.0000\n Na Na9 1.0 0.3972179 0.1524164 0.2071643 1.0000\n Na Na10 1.0 0.6027820999999999 0.8475835999999999 0.7071643 1.0000\n Na Na11 1.0 0.15241639999999992 0.3972179 0.2928357 1.0000\n Na Na12 1.0 0.8475836 0.6027821 0.7928357 1.0000\n Na Na13 1.0 0.77478601 0.04976221 0.16713665 1.0000\n Na Na14 1.0 0.22521399000000009 0.95023779 0.66713665 1.0000\n Na Na15 1.0 0.049762210000000015 0.77478601 0.33286335 1.0000\n Na Na16 1.0 0.9502377899999996 0.22521399 0.83286335 1.0000\n In In1 1.0 0.3304832 0.75608135 0.12792244 1.0000\n In In2 1.0 0.6695168 0.24391865 0.62792244 1.0000\n In In3 1.0 0.75608135 0.3304832 0.3720775599999999 1.0000\n In In4 1.0 0.2439186499999999 0.6695168 0.87207756 1.0000\n In In5 1.0 0.7273836799999999 0.6223833199999997 0.52548746 1.0000\n In In6 1.0 0.27261632 0.37761668 0.02548746 1.0000\n In In7 1.0 0.6223833199999996 0.72738368 0.97451254 1.0000\n In In8 1.0 0.37761668 0.27261632 0.47451254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na16In8O\n_chemical_formula_sum \"Na16 In8 O1\"\n_cell_length_a 8.15097133\n_cell_length_b 8.15097091\n_cell_length_c 11.60454069\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.66587737\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.06602365 0.93397635 0.0 1.0000\n Na Na2 1.0 0.93397635 0.06602365 0.49999999999999994 1.0000\n Na Na3 1.0 0.59035682 0.59035682 0.25 1.0000\n Na Na4 1.0 0.40964317999999983 0.40964318 0.75 1.0000\n Na Na5 1.0 0.4980521 0.89630088 0.42000317 1.0000\n Na Na6 1.0 0.5019479 0.10369912 0.92000317 1.0000\n Na Na7 1.0 0.89630088 0.4980521 0.07999683 1.0000\n Na Na8 1.0 0.10369911999999996 0.5019479 0.57999683 1.0000\n Na Na9 1.0 0.3972179 0.1524164 0.2071643 1.0000\n Na Na10 1.0 0.6027820999999999 0.8475835999999999 0.7071643 1.0000\n Na Na11 1.0 0.15241639999999992 0.3972179 0.2928357 1.0000\n Na Na12 1.0 0.8475836 0.6027821 0.7928357 1.0000\n Na Na13 1.0 0.77478601 0.04976221 0.16713665 1.0000\n Na Na14 1.0 0.22521399000000009 0.95023779 0.66713665 1.0000\n Na Na15 1.0 0.049762210000000015 0.77478601 0.33286335 1.0000\n Na Na16 1.0 0.9502377899999996 0.22521399 0.83286335 1.0000\n In In1 1.0 0.3304832 0.75608135 0.12792244 1.0000\n In In2 1.0 0.6695168 0.24391865 0.62792244 1.0000\n In In3 1.0 0.75608135 0.3304832 0.3720775599999999 1.0000\n In In4 1.0 0.2439186499999999 0.6695168 0.87207756 1.0000\n In In5 1.0 0.7273836799999999 0.6223833199999997 0.52548746 1.0000\n In In6 1.0 0.27261632 0.37761668 0.02548746 1.0000\n In In7 1.0 0.6223833199999996 0.72738368 0.97451254 1.0000\n In In8 1.0 0.37761668 0.27261632 0.47451254 1.0000\n O O1 1.0 0.2581069672699999 0.64087410797 0.41925 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c61439c-d6fd-4916-9e73-dead49d042f9", "mp_id": "mp-2715422", "action_prompt": "Insert a Ac atom in the line between atoms at indices 14 and 63, and the inserted atom must be 8.30 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48Ac\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48 Ac1\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n Ac Ac1 1.0 0.8123935264999999 0.65246211596 0.12893378040999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "005a8862-8f30-48c1-8be9-07054ee03ada", "mp_id": "mp-558850", "action_prompt": "Insert a P atom in the line between atoms at indices 8 and 7, and the inserted atom must be 1.27 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Nd2W4O16\n_chemical_formula_sum \"Rb2 Nd2 W4 O16\"\n_cell_length_a 7.76133376\n_cell_length_b 7.76133376\n_cell_length_c 7.59294762\n_cell_angle_alpha 62.74418263\n_cell_angle_beta 62.74418263\n_cell_angle_gamma 89.31264594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.20175499999999996 0.7982450000000001 0.75 1.0000\n Rb Rb2 1.0 0.798245 0.201755 0.25 1.0000\n Nd Nd1 1.0 0.775256 0.22474400000000003 0.75 1.0000\n Nd Nd2 1.0 0.22474400000000003 0.775256 0.25 1.0000\n W W1 1.0 0.697127 0.6873220000000001 0.780695 1.0000\n W W2 1.0 0.687322 0.697127 0.280695 1.0000\n W W3 1.0 0.302873 0.31267800000000007 0.219305 1.0000\n W W4 1.0 0.31267799999999996 0.302873 0.7193050000000001 1.0000\n O O1 1.0 0.371987 0.587016 0.472092 1.0000\n O O2 1.0 0.05203700000000002 0.21760299999999994 0.808366 1.0000\n O O3 1.0 0.37883799999999995 0.067682 0.865436 1.0000\n O O4 1.0 0.06768199999999998 0.378838 0.36543600000000004 1.0000\n O O5 1.0 0.6233769999999996 0.748339 0.560584 1.0000\n O O6 1.0 0.251661 0.37662299999999993 0.939416 1.0000\n O O7 1.0 0.932318 0.621162 0.634564 1.0000\n O O8 1.0 0.628013 0.412984 0.527908 1.0000\n O O9 1.0 0.21760300000000002 0.05203700000000001 0.308366 1.0000\n O O10 1.0 0.947963 0.7823970000000001 0.191634 1.0000\n O O11 1.0 0.587016 0.37198700000000007 0.972092 1.0000\n O O12 1.0 0.621162 0.932318 0.134564 1.0000\n O O13 1.0 0.37662299999999965 0.251661 0.439416 1.0000\n O O14 1.0 0.748339 0.6233770000000003 0.06058399999999999 1.0000\n O O15 1.0 0.7823969999999999 0.9479630000000001 0.6916340000000001 1.0000\n O O16 1.0 0.412984 0.628013 0.027908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Nd2W4O16P\n_chemical_formula_sum \"Rb2 Nd2 W4 O16 P1\"\n_cell_length_a 7.76133376\n_cell_length_b 7.76133376\n_cell_length_c 7.59294762\n_cell_angle_alpha 62.74418263\n_cell_angle_beta 62.74418263\n_cell_angle_gamma 89.31264594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.20175499999999996 0.7982450000000001 0.75 1.0000\n Rb Rb2 1.0 0.798245 0.201755 0.25 1.0000\n Nd Nd1 1.0 0.775256 0.22474400000000003 0.75 1.0000\n Nd Nd2 1.0 0.22474400000000003 0.775256 0.25 1.0000\n W W1 1.0 0.697127 0.6873220000000001 0.780695 1.0000\n W W2 1.0 0.687322 0.697127 0.280695 1.0000\n W W3 1.0 0.302873 0.31267800000000007 0.219305 1.0000\n W W4 1.0 0.31267799999999996 0.302873 0.7193050000000001 1.0000\n O O1 1.0 0.371987 0.587016 0.472092 1.0000\n O O2 1.0 0.05203700000000002 0.21760299999999994 0.808366 1.0000\n O O3 1.0 0.37883799999999995 0.067682 0.865436 1.0000\n O O4 1.0 0.06768199999999998 0.378838 0.36543600000000004 1.0000\n O O5 1.0 0.6233769999999996 0.748339 0.560584 1.0000\n O O6 1.0 0.251661 0.37662299999999993 0.939416 1.0000\n O O7 1.0 0.932318 0.621162 0.634564 1.0000\n O O8 1.0 0.628013 0.412984 0.527908 1.0000\n O O9 1.0 0.21760300000000002 0.05203700000000001 0.308366 1.0000\n O O10 1.0 0.947963 0.7823970000000001 0.191634 1.0000\n O O11 1.0 0.587016 0.37198700000000007 0.972092 1.0000\n O O12 1.0 0.621162 0.932318 0.134564 1.0000\n O O13 1.0 0.37662299999999965 0.251661 0.439416 1.0000\n O O14 1.0 0.748339 0.6233770000000003 0.06058399999999999 1.0000\n O O15 1.0 0.7823969999999999 0.9479630000000001 0.6916340000000001 1.0000\n O O16 1.0 0.412984 0.628013 0.027908 1.0000\n P P1 1.0 0.334444403 0.40715348100000004 0.628577829 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "492f1ec6-922c-42ea-89fc-95f83635093c", "mp_id": "mp-30276", "action_prompt": "Insert a Po atom in the line between atoms at indices 35 and 5, and the inserted atom must be 2.69 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce20Ga10Cl8\n_chemical_formula_sum \"Ce20 Ga10 Cl8\"\n_cell_length_a 16.57767287\n_cell_length_b 16.577672870000004\n_cell_length_c 16.57767287\n_cell_angle_alpha 152.84439716\n_cell_angle_beta 152.84439716\n_cell_angle_gamma 38.78146747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.153424 0.153424 0.0 1.0000\n Ce Ce2 1.0 0.346576 0.346576 0.0 1.0000\n Ce Ce3 1.0 0.653424 0.653424 0.0 1.0000\n Ce Ce4 1.0 0.8465759999999998 0.8465760000000002 0.0 1.0000\n Ce Ce5 1.0 0.46803899999999987 0.9680390000000001 0.842467 1.0000\n Ce Ce6 1.0 0.531961 0.03196100000000001 0.157533 1.0000\n Ce Ce7 1.0 0.8744279999999999 0.37442800000000004 0.842467 1.0000\n Ce Ce8 1.0 0.3744279999999998 0.531961 0.49999999999999994 1.0000\n Ce Ce9 1.0 0.031960999999999795 0.8744280000000002 0.49999999999999994 1.0000\n Ce Ce10 1.0 0.968039 0.12557199999999996 0.49999999999999994 1.0000\n Ce Ce11 1.0 0.6255719999999999 0.46803900000000004 0.49999999999999994 1.0000\n Ce Ce12 1.0 0.125572 0.625572 0.157533 1.0000\n Ce Ce13 1.0 0.6027649999999997 0.10276499999999997 0.842849 1.0000\n Ce Ce14 1.0 0.39723499999999995 0.8972350000000001 0.157151 1.0000\n Ce Ce15 1.0 0.7400849999999997 0.240085 0.842849 1.0000\n Ce Ce16 1.0 0.24008499999999994 0.397235 0.49999999999999994 1.0000\n Ce Ce17 1.0 0.8972350000000001 0.7400850000000002 0.49999999999999994 1.0000\n Ce Ce18 1.0 0.102765 0.259915 0.49999999999999994 1.0000\n Ce Ce19 1.0 0.759915 0.602765 0.49999999999999994 1.0000\n Ce Ce20 1.0 0.25991499999999995 0.759915 0.157151 1.0000\n Ga Ga1 1.0 0.25 0.25 0.0 1.0000\n Ga Ga2 1.0 0.75 0.75 0.0 1.0000\n Ga Ga3 1.0 0.48922499999999985 0.7432520000000001 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.7567479999999996 0.010774999999999993 0.49999999999999994 1.0000\n Ga Ga5 1.0 0.5107749999999996 0.256748 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.2567479999999999 0.756748 0.745973 1.0000\n Ga Ga7 1.0 0.010775000000000035 0.510775 0.254027 1.0000\n Ga Ga8 1.0 0.7432519999999999 0.24325200000000005 0.254027 1.0000\n Ga Ga9 1.0 0.989225 0.489225 0.745973 1.0000\n Ga Ga10 1.0 0.24325199999999986 0.9892250000000001 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.8600139999999998 0.360014 0.22002800000000003 1.0000\n Cl Cl2 1.0 0.36001399999999995 0.13998600000000003 0.49999999999999994 1.0000\n Cl Cl3 1.0 0.6399859999999998 0.8600140000000002 0.49999999999999994 1.0000\n Cl Cl4 1.0 0.13998599999999992 0.6399860000000002 0.779972 1.0000\n Cl Cl5 1.0 0.4430740000000001 0.443074 0.0 1.0000\n Cl Cl6 1.0 0.056925999999999984 0.056926000000000004 0.0 1.0000\n Cl Cl7 1.0 0.5569259999999998 0.556926 0.0 1.0000\n Cl Cl8 1.0 0.9430739999999997 0.9430740000000002 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce20Ga10Cl8Po\n_chemical_formula_sum \"Ce20 Ga10 Cl8 Po1\"\n_cell_length_a 16.57767287\n_cell_length_b 16.577672870000004\n_cell_length_c 16.57767287\n_cell_angle_alpha 152.84439716\n_cell_angle_beta 152.84439716\n_cell_angle_gamma 38.78146747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.153424 0.153424 0.0 1.0000\n Ce Ce2 1.0 0.346576 0.346576 0.0 1.0000\n Ce Ce3 1.0 0.653424 0.653424 0.0 1.0000\n Ce Ce4 1.0 0.8465759999999998 0.8465760000000002 0.0 1.0000\n Ce Ce5 1.0 0.46803899999999987 0.9680390000000001 0.842467 1.0000\n Ce Ce6 1.0 0.531961 0.03196100000000001 0.157533 1.0000\n Ce Ce7 1.0 0.8744279999999999 0.37442800000000004 0.842467 1.0000\n Ce Ce8 1.0 0.3744279999999998 0.531961 0.49999999999999994 1.0000\n Ce Ce9 1.0 0.031960999999999795 0.8744280000000002 0.49999999999999994 1.0000\n Ce Ce10 1.0 0.968039 0.12557199999999996 0.49999999999999994 1.0000\n Ce Ce11 1.0 0.6255719999999999 0.46803900000000004 0.49999999999999994 1.0000\n Ce Ce12 1.0 0.125572 0.625572 0.157533 1.0000\n Ce Ce13 1.0 0.6027649999999997 0.10276499999999997 0.842849 1.0000\n Ce Ce14 1.0 0.39723499999999995 0.8972350000000001 0.157151 1.0000\n Ce Ce15 1.0 0.7400849999999997 0.240085 0.842849 1.0000\n Ce Ce16 1.0 0.24008499999999994 0.397235 0.49999999999999994 1.0000\n Ce Ce17 1.0 0.8972350000000001 0.7400850000000002 0.49999999999999994 1.0000\n Ce Ce18 1.0 0.102765 0.259915 0.49999999999999994 1.0000\n Ce Ce19 1.0 0.759915 0.602765 0.49999999999999994 1.0000\n Ce Ce20 1.0 0.25991499999999995 0.759915 0.157151 1.0000\n Ga Ga1 1.0 0.25 0.25 0.0 1.0000\n Ga Ga2 1.0 0.75 0.75 0.0 1.0000\n Ga Ga3 1.0 0.48922499999999985 0.7432520000000001 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.7567479999999996 0.010774999999999993 0.49999999999999994 1.0000\n Ga Ga5 1.0 0.5107749999999996 0.256748 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.2567479999999999 0.756748 0.745973 1.0000\n Ga Ga7 1.0 0.010775000000000035 0.510775 0.254027 1.0000\n Ga Ga8 1.0 0.7432519999999999 0.24325200000000005 0.254027 1.0000\n Ga Ga9 1.0 0.989225 0.489225 0.745973 1.0000\n Ga Ga10 1.0 0.24325199999999986 0.9892250000000001 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.8600139999999998 0.360014 0.22002800000000003 1.0000\n Cl Cl2 1.0 0.36001399999999995 0.13998600000000003 0.49999999999999994 1.0000\n Cl Cl3 1.0 0.6399859999999998 0.8600140000000002 0.49999999999999994 1.0000\n Cl Cl4 1.0 0.13998599999999992 0.6399860000000002 0.779972 1.0000\n Cl Cl5 1.0 0.4430740000000001 0.443074 0.0 1.0000\n Cl Cl6 1.0 0.056925999999999984 0.056926000000000004 0.0 1.0000\n Cl Cl7 1.0 0.5569259999999998 0.556926 0.0 1.0000\n Cl Cl8 1.0 0.9430739999999997 0.9430740000000002 0.0 1.0000\n Po Po1 1.0 0.293018395 0.044518395 0.078293901 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c8cec09-1859-4f05-8729-455b5e4b8b83", "mp_id": "mp-1246300", "action_prompt": "Insert a Tm atom in the line between atoms at indices 25 and 18, and the inserted atom must be 2.62 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi16Se12N8\n_chemical_formula_sum \"Bi16 Se12 N8\"\n_cell_length_a 7.18073703\n_cell_length_b 11.15247521\n_cell_length_c 11.08990782\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.59006666 0.25 0.81619775 1.0000\n Bi Bi2 1.0 0.09006665999999998 0.25 0.68380225 1.0000\n Bi Bi3 1.0 0.40993334 0.7500000000000001 0.18380225 1.0000\n Bi Bi4 1.0 0.90993334 0.7500000000000001 0.31619775 1.0000\n Bi Bi5 1.0 0.73925332 0.25 0.46450752999999995 1.0000\n Bi Bi6 1.0 0.23925332 0.25 0.03549247 1.0000\n Bi Bi7 1.0 0.26074668 0.7500000000000001 0.53549247 1.0000\n Bi Bi8 1.0 0.76074668 0.7500000000000001 0.96450753 1.0000\n Bi Bi9 1.0 0.6775285499999997 0.44418824 0.09812362 1.0000\n Bi Bi10 1.0 0.17752855 0.05581176000000001 0.40187638 1.0000\n Bi Bi11 1.0 0.32247144999999994 0.9441882400000001 0.90187638 1.0000\n Bi Bi12 1.0 0.8224714499999997 0.55581176 0.59812362 1.0000\n Bi Bi13 1.0 0.32247144999999994 0.55581176 0.90187638 1.0000\n Bi Bi14 1.0 0.8224714499999997 0.9441882400000001 0.59812362 1.0000\n Bi Bi15 1.0 0.6775285499999997 0.05581176000000001 0.09812362 1.0000\n Bi Bi16 1.0 0.17752855 0.44418824 0.40187638 1.0000\n Se Se1 1.0 0.95282956 0.25 0.26448201 1.0000\n Se Se2 1.0 0.45282956 0.25 0.23551799 1.0000\n Se Se3 1.0 0.04717044 0.7500000000000001 0.73551799 1.0000\n Se Se4 1.0 0.54717044 0.7500000000000001 0.76448201 1.0000\n Se Se5 1.0 0.60703956 0.56498554 0.36142709 1.0000\n Se Se6 1.0 0.10703956 0.9350144600000001 0.13857291 1.0000\n Se Se7 1.0 0.39296044 0.06498554 0.63857291 1.0000\n Se Se8 1.0 0.89296044 0.43501446 0.86142709 1.0000\n Se Se9 1.0 0.39296044 0.43501446 0.63857291 1.0000\n Se Se10 1.0 0.89296044 0.06498554 0.86142709 1.0000\n Se Se11 1.0 0.60703956 0.9350144600000001 0.36142709 1.0000\n Se Se12 1.0 0.10703956 0.56498554 0.13857291 1.0000\n N N1 1.0 0.55030458 0.62182141 0.04391985 1.0000\n N N2 1.0 0.05030458 0.87817859 0.45608014999999996 1.0000\n N N3 1.0 0.4496954199999999 0.12182141000000002 0.95608015 1.0000\n N N4 1.0 0.94969542 0.37817859 0.54391985 1.0000\n N N5 1.0 0.4496954199999999 0.37817859 0.95608015 1.0000\n N N6 1.0 0.94969542 0.12182141000000002 0.54391985 1.0000\n N N7 1.0 0.55030458 0.87817859 0.04391985 1.0000\n N N8 1.0 0.05030458 0.62182141 0.45608014999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi16Se12N8Tm\n_chemical_formula_sum \"Bi16 Se12 N8 Tm1\"\n_cell_length_a 7.18073703\n_cell_length_b 11.15247521\n_cell_length_c 11.08990782\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.59006666 0.25 0.81619775 1.0000\n Bi Bi2 1.0 0.09006665999999998 0.25 0.68380225 1.0000\n Bi Bi3 1.0 0.40993334 0.7500000000000001 0.18380225 1.0000\n Bi Bi4 1.0 0.90993334 0.7500000000000001 0.31619775 1.0000\n Bi Bi5 1.0 0.73925332 0.25 0.46450752999999995 1.0000\n Bi Bi6 1.0 0.23925332 0.25 0.03549247 1.0000\n Bi Bi7 1.0 0.26074668 0.7500000000000001 0.53549247 1.0000\n Bi Bi8 1.0 0.76074668 0.7500000000000001 0.96450753 1.0000\n Bi Bi9 1.0 0.6775285499999997 0.44418824 0.09812362 1.0000\n Bi Bi10 1.0 0.17752855 0.05581176000000001 0.40187638 1.0000\n Bi Bi11 1.0 0.32247144999999994 0.9441882400000001 0.90187638 1.0000\n Bi Bi12 1.0 0.8224714499999997 0.55581176 0.59812362 1.0000\n Bi Bi13 1.0 0.32247144999999994 0.55581176 0.90187638 1.0000\n Bi Bi14 1.0 0.8224714499999997 0.9441882400000001 0.59812362 1.0000\n Bi Bi15 1.0 0.6775285499999997 0.05581176000000001 0.09812362 1.0000\n Bi Bi16 1.0 0.17752855 0.44418824 0.40187638 1.0000\n Se Se1 1.0 0.95282956 0.25 0.26448201 1.0000\n Se Se2 1.0 0.45282956 0.25 0.23551799 1.0000\n Se Se3 1.0 0.04717044 0.7500000000000001 0.73551799 1.0000\n Se Se4 1.0 0.54717044 0.7500000000000001 0.76448201 1.0000\n Se Se5 1.0 0.60703956 0.56498554 0.36142709 1.0000\n Se Se6 1.0 0.10703956 0.9350144600000001 0.13857291 1.0000\n Se Se7 1.0 0.39296044 0.06498554 0.63857291 1.0000\n Se Se8 1.0 0.89296044 0.43501446 0.86142709 1.0000\n Se Se9 1.0 0.39296044 0.43501446 0.63857291 1.0000\n Se Se10 1.0 0.89296044 0.06498554 0.86142709 1.0000\n Se Se11 1.0 0.60703956 0.9350144600000001 0.36142709 1.0000\n Se Se12 1.0 0.10703956 0.56498554 0.13857291 1.0000\n N N1 1.0 0.55030458 0.62182141 0.04391985 1.0000\n N N2 1.0 0.05030458 0.87817859 0.45608014999999996 1.0000\n N N3 1.0 0.4496954199999999 0.12182141000000002 0.95608015 1.0000\n N N4 1.0 0.94969542 0.37817859 0.54391985 1.0000\n N N5 1.0 0.4496954199999999 0.37817859 0.95608015 1.0000\n N N6 1.0 0.94969542 0.12182141000000002 0.54391985 1.0000\n N N7 1.0 0.55030458 0.87817859 0.04391985 1.0000\n N N8 1.0 0.05030458 0.62182141 0.45608014999999996 1.0000\n Tm Tm1 1.0 0.6679803 0.24719938636 0.8279352694 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45fbb618-0a9e-4e55-846d-aa7334dbfa91", "mp_id": "mp-5214", "action_prompt": "Insert a W atom in the line between atoms at indices 23 and 37, and the inserted atom must be 4.19 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Te12O32\n_chemical_formula_sum \"Ti4 Te12 O32\"\n_cell_length_a 9.53573741\n_cell_length_b 9.53564435\n_cell_length_c 9.53570518\n_cell_angle_alpha 109.47124752\n_cell_angle_beta 109.4706876\n_cell_angle_gamma 109.47161738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.50000535 1.4800000000057226e-05 0.9999959000000003 1.0000\n Ti Ti2 1.0 0.99999438 0.99999012 0.4999946 1.0000\n Ti Ti3 1.0 0.49999046 0.49999682 0.50000331 1.0000\n Ti Ti4 1.0 0.9999943899999999 0.49999687 0.99999 1.0000\n Te Te1 1.0 0.7904731699999998 0.5404074700000001 0.2500694 1.0000\n Te Te2 1.0 0.5404315 0.25005776 0.79041965 1.0000\n Te Te3 1.0 0.040427250000000005 0.24998344 0.2904031 1.0000\n Te Te4 1.0 0.74999561 0.2095581500000001 0.45956367 1.0000\n Te Te5 1.0 0.29043829999999987 0.04042931999999998 0.25000488 1.0000\n Te Te6 1.0 0.24999948999999994 0.29041451 0.04043097 1.0000\n Te Te7 1.0 0.20956230000000017 0.45955656000000034 0.7499723600000003 1.0000\n Te Te8 1.0 0.45954939999999994 0.74997662 0.2095401 1.0000\n Te Te9 1.0 0.7499818299999997 0.709576 0.95962194 1.0000\n Te Te10 1.0 0.70957336 0.9595598300000001 0.74999785 1.0000\n Te Te11 1.0 0.25005655 0.7904913300000003 0.54046032 1.0000\n Te Te12 1.0 0.9595472100000002 0.7499889700000003 0.7095878200000003 1.0000\n O O1 1.0 0.65557687 0.50000528 1.001e-05 1.0000\n O O2 1.0 0.8444225599999999 0.8444380400000002 0.8444292 1.0000\n O O3 1.0 1.920000000068751e-06 0.6555612700000001 0.50000401 1.0000\n O O4 1.0 0.49999821 4.230000000027904e-06 0.65555894 1.0000\n O O5 1.0 0.34442464 0.50000395 0.99999096 1.0000\n O O6 1.0 0.15557473999999996 0.15556674 0.15556844 1.0000\n O O7 1.0 0.99999827 0.3444213300000001 0.49999237 1.0000\n O O8 1.0 0.50000124 0.99999901 0.34442259 1.0000\n O O9 1.0 0.16271195000000016 0.2339392500000002 0.6945650900000003 1.0000\n O O10 1.0 0.03938851000000003 0.46814535 0.80543083 1.0000\n O O11 1.0 0.33728994 0.031872710000000005 0.0712315 1.0000\n O O12 1.0 0.8054250499999998 0.03935626 0.46813013 1.0000\n O O13 1.0 0.23394985 0.69457802 0.16271455 1.0000\n O O14 1.0 0.2660496799999999 0.4287596 0.46062646 1.0000\n O O15 1.0 0.42876377 0.46062103000000004 0.26605237 1.0000\n O O16 1.0 0.46814577 0.80543689 0.03936689 1.0000\n O O17 1.0 0.53936947 0.7339424700000002 0.57123089 1.0000\n O O18 1.0 0.3054221099999998 0.8372884 0.76606 1.0000\n O O19 1.0 0.96814077 0.928769 0.66272161 1.0000\n O O20 1.0 0.9287794100000002 0.6627437600000002 0.96818538 1.0000\n O O21 1.0 0.53183051 0.19454817 0.96059758 1.0000\n O O22 1.0 0.5712387599999998 0.53938942 0.73394437 1.0000\n O O23 1.0 0.7339262 0.57122737 0.53936512 1.0000\n O O24 1.0 0.7660593500000001 0.3054432200000001 0.83726039 1.0000\n O O25 1.0 0.19457407000000002 0.96063937 0.53185356 1.0000\n O O26 1.0 0.66271365 0.96814777 0.92876054 1.0000\n O O27 1.0 0.9606364999999998 0.53181555 0.19456525 1.0000\n O O28 1.0 0.8372972099999999 0.76605054 0.30545501 1.0000\n O O29 1.0 0.46062300999999994 0.26605413 0.42877792 1.0000\n O O30 1.0 0.69457243 0.16273583 0.23394673 1.0000\n O O31 1.0 0.03183524000000005 0.07121513000000007 0.33726774000000015 1.0000\n O O32 1.0 0.07123878 0.33728133 0.0318577 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Te12O32W\n_chemical_formula_sum \"Ti4 Te12 O32 W1\"\n_cell_length_a 9.53573741\n_cell_length_b 9.53564435\n_cell_length_c 9.53570518\n_cell_angle_alpha 109.47124752\n_cell_angle_beta 109.4706876\n_cell_angle_gamma 109.47161738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.50000535 1.4800000000057226e-05 0.9999959000000003 1.0000\n Ti Ti2 1.0 0.99999438 0.99999012 0.4999946 1.0000\n Ti Ti3 1.0 0.49999046 0.49999682 0.50000331 1.0000\n Ti Ti4 1.0 0.9999943899999999 0.49999687 0.99999 1.0000\n Te Te1 1.0 0.7904731699999998 0.5404074700000001 0.2500694 1.0000\n Te Te2 1.0 0.5404315 0.25005776 0.79041965 1.0000\n Te Te3 1.0 0.040427250000000005 0.24998344 0.2904031 1.0000\n Te Te4 1.0 0.74999561 0.2095581500000001 0.45956367 1.0000\n Te Te5 1.0 0.29043829999999987 0.04042931999999998 0.25000488 1.0000\n Te Te6 1.0 0.24999948999999994 0.29041451 0.04043097 1.0000\n Te Te7 1.0 0.20956230000000017 0.45955656000000034 0.7499723600000003 1.0000\n Te Te8 1.0 0.45954939999999994 0.74997662 0.2095401 1.0000\n Te Te9 1.0 0.7499818299999997 0.709576 0.95962194 1.0000\n Te Te10 1.0 0.70957336 0.9595598300000001 0.74999785 1.0000\n Te Te11 1.0 0.25005655 0.7904913300000003 0.54046032 1.0000\n Te Te12 1.0 0.9595472100000002 0.7499889700000003 0.7095878200000003 1.0000\n O O1 1.0 0.65557687 0.50000528 1.001e-05 1.0000\n O O2 1.0 0.8444225599999999 0.8444380400000002 0.8444292 1.0000\n O O3 1.0 1.920000000068751e-06 0.6555612700000001 0.50000401 1.0000\n O O4 1.0 0.49999821 4.230000000027904e-06 0.65555894 1.0000\n O O5 1.0 0.34442464 0.50000395 0.99999096 1.0000\n O O6 1.0 0.15557473999999996 0.15556674 0.15556844 1.0000\n O O7 1.0 0.99999827 0.3444213300000001 0.49999237 1.0000\n O O8 1.0 0.50000124 0.99999901 0.34442259 1.0000\n O O9 1.0 0.16271195000000016 0.2339392500000002 0.6945650900000003 1.0000\n O O10 1.0 0.03938851000000003 0.46814535 0.80543083 1.0000\n O O11 1.0 0.33728994 0.031872710000000005 0.0712315 1.0000\n O O12 1.0 0.8054250499999998 0.03935626 0.46813013 1.0000\n O O13 1.0 0.23394985 0.69457802 0.16271455 1.0000\n O O14 1.0 0.2660496799999999 0.4287596 0.46062646 1.0000\n O O15 1.0 0.42876377 0.46062103000000004 0.26605237 1.0000\n O O16 1.0 0.46814577 0.80543689 0.03936689 1.0000\n O O17 1.0 0.53936947 0.7339424700000002 0.57123089 1.0000\n O O18 1.0 0.3054221099999998 0.8372884 0.76606 1.0000\n O O19 1.0 0.96814077 0.928769 0.66272161 1.0000\n O O20 1.0 0.9287794100000002 0.6627437600000002 0.96818538 1.0000\n O O21 1.0 0.53183051 0.19454817 0.96059758 1.0000\n O O22 1.0 0.5712387599999998 0.53938942 0.73394437 1.0000\n O O23 1.0 0.7339262 0.57122737 0.53936512 1.0000\n O O24 1.0 0.7660593500000001 0.3054432200000001 0.83726039 1.0000\n O O25 1.0 0.19457407000000002 0.96063937 0.53185356 1.0000\n O O26 1.0 0.66271365 0.96814777 0.92876054 1.0000\n O O27 1.0 0.9606364999999998 0.53181555 0.19456525 1.0000\n O O28 1.0 0.8372972099999999 0.76605054 0.30545501 1.0000\n O O29 1.0 0.46062300999999994 0.26605413 0.42877792 1.0000\n O O30 1.0 0.69457243 0.16273583 0.23394673 1.0000\n O O31 1.0 0.03183524000000005 0.07121513000000007 0.33726774000000015 1.0000\n O O32 1.0 0.07123878 0.33728133 0.0318577 1.0000\n W W1 1.0 0.5445959275199999 0.7116574066600001 0.58826322428 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "478aadfe-eabe-46f6-963e-85121504cb60", "mp_id": "mp-18973", "action_prompt": "Insert a Fm atom in the line between atoms at indices 8 and 20, and the inserted atom must be 1.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Se8O20\n_chemical_formula_sum \"Co4 Se8 O20\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Se8O20Fm\n_chemical_formula_sum \"Co4 Se8 O20 Fm1\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n Fm Fm1 1.0 0.9527306340200001 0.8005751306799999 0.915837751 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6f72175-ec6e-4f5b-851e-290284773bdd", "mp_id": "mp-1079383", "action_prompt": "Insert a O atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4In2Cu4\n_chemical_formula_sum \"Ce4 In2 Cu4\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4In2Cu4O\n_chemical_formula_sum \"Ce4 In2 Cu4 O1\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n O O1 1.0 0.29897136499999993 0.5644713650000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b89add1d-89df-4b3c-b47b-abdbac6ede4c", "mp_id": "mp-772024", "action_prompt": "Insert a K atom in the line between atoms at indices 14 and 50, and the inserted atom must be 2.95 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12La4Br36\n_chemical_formula_sum \"Ba12 La4 Br36\"\n_cell_length_a 7.538961\n_cell_length_b 8.100884\n_cell_length_c 31.53521157\n_cell_angle_alpha 87.93795992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9718039999999998 0.680455 0.933179 1.0000\n Ba Ba2 1.0 0.003671 0.7089020000000001 0.691931 1.0000\n Ba Ba3 1.0 0.028196 0.680455 0.433179 1.0000\n Ba Ba4 1.0 0.996329 0.7089020000000001 0.1919309999999999 1.0000\n Ba Ba5 1.0 0.9876259999999997 0.314866 0.569951 1.0000\n Ba Ba6 1.0 0.984301 0.282646 0.8084369999999996 1.0000\n Ba Ba7 1.0 0.012374 0.314866 0.069951 1.0000\n Ba Ba8 1.0 0.015699 0.282646 0.308437 1.0000\n Ba Ba9 1.0 0.524869 0.217283 0.692007 1.0000\n Ba Ba10 1.0 0.516102 0.18072699999999997 0.930865 1.0000\n Ba Ba11 1.0 0.47513099999999986 0.217283 0.192007 1.0000\n Ba Ba12 1.0 0.483898 0.180727 0.4308649999999999 1.0000\n La La1 1.0 0.519713 0.796111 0.806659 1.0000\n La La2 1.0 0.544897 0.82048 0.566963 1.0000\n La La3 1.0 0.480287 0.796111 0.30665899999999985 1.0000\n La La4 1.0 0.4551029999999999 0.82048 0.066963 1.0000\n Br Br1 1.0 0.795052 0.977339 0.868217 1.0000\n Br Br2 1.0 0.813568 0.9832489999999999 0.752782 1.0000\n Br Br3 1.0 0.8090039999999998 0.992466 0.627268 1.0000\n Br Br4 1.0 0.20494799999999996 0.9773389999999995 0.36821699999999985 1.0000\n Br Br5 1.0 0.186432 0.983249 0.252782 1.0000\n Br Br6 1.0 0.70232 0.890661 0.99409 1.0000\n Br Br7 1.0 0.190996 0.992466 0.127268 1.0000\n Br Br8 1.0 0.334213 0.847046 0.891645 1.0000\n Br Br9 1.0 0.29768 0.890661 0.49409 1.0000\n Br Br10 1.0 0.4011799999999999 0.84076 0.70831 1.0000\n Br Br11 1.0 0.665787 0.847046 0.391645 1.0000\n Br Br12 1.0 0.59882 0.84076 0.20831 1.0000\n Br Br13 1.0 0.162759 0.647208 0.795952 1.0000\n Br Br14 1.0 0.21251199999999992 0.650695 0.599301 1.0000\n Br Br15 1.0 0.837241 0.647208 0.29595199999999994 1.0000\n Br Br16 1.0 0.7874879999999997 0.650695 0.099301 1.0000\n Br Br17 1.0 0.742572 0.588504 0.511602 1.0000\n Br Br18 1.0 0.6778119999999999 0.509942 0.866545 1.0000\n Br Br19 1.0 0.6910459999999999 0.515418 0.752363 1.0000\n Br Br20 1.0 0.697358 0.528107 0.627623 1.0000\n Br Br21 1.0 0.257428 0.588504 0.011602 1.0000\n Br Br22 1.0 0.322188 0.509942 0.366545 1.0000\n Br Br23 1.0 0.308954 0.515418 0.252363 1.0000\n Br Br24 1.0 0.302642 0.528107 0.127623 1.0000\n Br Br25 1.0 0.762918 0.39915100000000003 0.9900949999999996 1.0000\n Br Br26 1.0 0.237082 0.399151 0.490095 1.0000\n Br Br27 1.0 0.14934 0.34360899999999994 0.900846 1.0000\n Br Br28 1.0 0.108407 0.322354 0.698618 1.0000\n Br Br29 1.0 0.85066 0.343609 0.400846 1.0000\n Br Br30 1.0 0.891593 0.322354 0.198618 1.0000\n Br Br31 1.0 0.39519999999999983 0.14619600000000002 0.797616 1.0000\n Br Br32 1.0 0.357056 0.12208600000000006 0.5984319999999996 1.0000\n Br Br33 1.0 0.6048 0.146196 0.297616 1.0000\n Br Br34 1.0 0.642944 0.122086 0.098432 1.0000\n Br Br35 1.0 0.755094 0.063001 0.510517 1.0000\n Br Br36 1.0 0.244906 0.063001 0.010517 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12La4Br36K\n_chemical_formula_sum \"Ba12 La4 Br36 K1\"\n_cell_length_a 7.538961\n_cell_length_b 8.100884\n_cell_length_c 31.53521157\n_cell_angle_alpha 87.93795992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9718039999999998 0.680455 0.933179 1.0000\n Ba Ba2 1.0 0.003671 0.7089020000000001 0.691931 1.0000\n Ba Ba3 1.0 0.028196 0.680455 0.433179 1.0000\n Ba Ba4 1.0 0.996329 0.7089020000000001 0.1919309999999999 1.0000\n Ba Ba5 1.0 0.9876259999999997 0.314866 0.569951 1.0000\n Ba Ba6 1.0 0.984301 0.282646 0.8084369999999996 1.0000\n Ba Ba7 1.0 0.012374 0.314866 0.069951 1.0000\n Ba Ba8 1.0 0.015699 0.282646 0.308437 1.0000\n Ba Ba9 1.0 0.524869 0.217283 0.692007 1.0000\n Ba Ba10 1.0 0.516102 0.18072699999999997 0.930865 1.0000\n Ba Ba11 1.0 0.47513099999999986 0.217283 0.192007 1.0000\n Ba Ba12 1.0 0.483898 0.180727 0.4308649999999999 1.0000\n La La1 1.0 0.519713 0.796111 0.806659 1.0000\n La La2 1.0 0.544897 0.82048 0.566963 1.0000\n La La3 1.0 0.480287 0.796111 0.30665899999999985 1.0000\n La La4 1.0 0.4551029999999999 0.82048 0.066963 1.0000\n Br Br1 1.0 0.795052 0.977339 0.868217 1.0000\n Br Br2 1.0 0.813568 0.9832489999999999 0.752782 1.0000\n Br Br3 1.0 0.8090039999999998 0.992466 0.627268 1.0000\n Br Br4 1.0 0.20494799999999996 0.9773389999999995 0.36821699999999985 1.0000\n Br Br5 1.0 0.186432 0.983249 0.252782 1.0000\n Br Br6 1.0 0.70232 0.890661 0.99409 1.0000\n Br Br7 1.0 0.190996 0.992466 0.127268 1.0000\n Br Br8 1.0 0.334213 0.847046 0.891645 1.0000\n Br Br9 1.0 0.29768 0.890661 0.49409 1.0000\n Br Br10 1.0 0.4011799999999999 0.84076 0.70831 1.0000\n Br Br11 1.0 0.665787 0.847046 0.391645 1.0000\n Br Br12 1.0 0.59882 0.84076 0.20831 1.0000\n Br Br13 1.0 0.162759 0.647208 0.795952 1.0000\n Br Br14 1.0 0.21251199999999992 0.650695 0.599301 1.0000\n Br Br15 1.0 0.837241 0.647208 0.29595199999999994 1.0000\n Br Br16 1.0 0.7874879999999997 0.650695 0.099301 1.0000\n Br Br17 1.0 0.742572 0.588504 0.511602 1.0000\n Br Br18 1.0 0.6778119999999999 0.509942 0.866545 1.0000\n Br Br19 1.0 0.6910459999999999 0.515418 0.752363 1.0000\n Br Br20 1.0 0.697358 0.528107 0.627623 1.0000\n Br Br21 1.0 0.257428 0.588504 0.011602 1.0000\n Br Br22 1.0 0.322188 0.509942 0.366545 1.0000\n Br Br23 1.0 0.308954 0.515418 0.252363 1.0000\n Br Br24 1.0 0.302642 0.528107 0.127623 1.0000\n Br Br25 1.0 0.762918 0.39915100000000003 0.9900949999999996 1.0000\n Br Br26 1.0 0.237082 0.399151 0.490095 1.0000\n Br Br27 1.0 0.14934 0.34360899999999994 0.900846 1.0000\n Br Br28 1.0 0.108407 0.322354 0.698618 1.0000\n Br Br29 1.0 0.85066 0.343609 0.400846 1.0000\n Br Br30 1.0 0.891593 0.322354 0.198618 1.0000\n Br Br31 1.0 0.39519999999999983 0.14619600000000002 0.797616 1.0000\n Br Br32 1.0 0.357056 0.12208600000000006 0.5984319999999996 1.0000\n Br Br33 1.0 0.6048 0.146196 0.297616 1.0000\n Br Br34 1.0 0.642944 0.122086 0.098432 1.0000\n Br Br35 1.0 0.755094 0.063001 0.510517 1.0000\n Br Br36 1.0 0.244906 0.063001 0.010517 1.0000\n K K1 1.0 0.572072538 0.5512522599999999 0.3747475719999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef480191-417c-4a69-8208-4efcf1eca2a2", "mp_id": "mp-15514", "action_prompt": "Insert a Fl atom in the line between atoms at indices 12 and 18, and the inserted atom must be 2.15 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Se16\n_chemical_formula_sum \"Na8 Se16\"\n_cell_length_a 9.43549015\n_cell_length_b 9.43548998\n_cell_length_c 9.43548941\n_cell_angle_alpha 101.08664555\n_cell_angle_beta 113.81929890999999\n_cell_angle_gamma 113.81929052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5105376599999999 0.8749999999999999 0.88553766 1.0000\n Na Na2 1.0 0.98946234 0.11446234000000001 0.625 1.0000\n Na Na3 1.0 0.010537660000000011 0.63553766 0.125 1.0000\n Na Na4 1.0 0.48946233999999994 0.375 0.36446233999999983 1.0000\n Na Na5 1.0 0.5 0.95272269 0.45272269 1.0000\n Na Na6 1.0 0.49999999999999994 0.54727731 0.04727831 1.0000\n Na Na7 1.0 0.0 0.79727731 0.79727731 1.0000\n Na Na8 1.0 0.0 0.20272169 0.20272168999999993 1.0000\n Se Se1 1.0 0.26986914000000006 0.53726989 0.55197529 1.0000\n Se Se2 1.0 0.9852946099999993 0.44802470999999994 0.7178938499999996 1.0000\n Se Se3 1.0 0.014705390000000035 0.73259825 0.46273011 1.0000\n Se Se4 1.0 0.48529461000000007 0.46789385000000006 0.69802471 1.0000\n Se Se5 1.0 0.5147053899999999 0.21273011 0.98259825 1.0000\n Se Se6 1.0 0.73013086 0.28210615 0.26740175 1.0000\n Se Se7 1.0 0.7698691399999998 0.30197529 0.7872698899999997 1.0000\n Se Se8 1.0 0.23013086 0.017401749999999987 0.53210615 1.0000\n Se Se9 1.0 0.20590288000000004 0.030361340000000004 0.27437931 1.0000\n Se Se10 1.0 0.7940971200000001 0.06847642 0.82445646 1.0000\n Se Se11 1.0 0.7059028799999998 0.024379309999999956 0.28036133999999985 1.0000\n Se Se12 1.0 0.24401997 0.17554354 0.96963866 1.0000\n Se Se13 1.0 0.7559800299999999 0.7256206899999998 0.9315235799999997 1.0000\n Se Se14 1.0 0.74401997 0.71963866 0.42554354 1.0000\n Se Se15 1.0 0.25598003 0.68152358 0.97562069 1.0000\n Se Se16 1.0 0.29409711999999993 0.57445646 0.31847642 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Se16Fl\n_chemical_formula_sum \"Na8 Se16 Fl1\"\n_cell_length_a 9.43549015\n_cell_length_b 9.43548998\n_cell_length_c 9.43548941\n_cell_angle_alpha 101.08664555\n_cell_angle_beta 113.81929890999999\n_cell_angle_gamma 113.81929052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5105376599999999 0.8749999999999999 0.88553766 1.0000\n Na Na2 1.0 0.98946234 0.11446234000000001 0.625 1.0000\n Na Na3 1.0 0.010537660000000011 0.63553766 0.125 1.0000\n Na Na4 1.0 0.48946233999999994 0.375 0.36446233999999983 1.0000\n Na Na5 1.0 0.5 0.95272269 0.45272269 1.0000\n Na Na6 1.0 0.49999999999999994 0.54727731 0.04727831 1.0000\n Na Na7 1.0 0.0 0.79727731 0.79727731 1.0000\n Na Na8 1.0 0.0 0.20272169 0.20272168999999993 1.0000\n Se Se1 1.0 0.26986914000000006 0.53726989 0.55197529 1.0000\n Se Se2 1.0 0.9852946099999993 0.44802470999999994 0.7178938499999996 1.0000\n Se Se3 1.0 0.014705390000000035 0.73259825 0.46273011 1.0000\n Se Se4 1.0 0.48529461000000007 0.46789385000000006 0.69802471 1.0000\n Se Se5 1.0 0.5147053899999999 0.21273011 0.98259825 1.0000\n Se Se6 1.0 0.73013086 0.28210615 0.26740175 1.0000\n Se Se7 1.0 0.7698691399999998 0.30197529 0.7872698899999997 1.0000\n Se Se8 1.0 0.23013086 0.017401749999999987 0.53210615 1.0000\n Se Se9 1.0 0.20590288000000004 0.030361340000000004 0.27437931 1.0000\n Se Se10 1.0 0.7940971200000001 0.06847642 0.82445646 1.0000\n Se Se11 1.0 0.7059028799999998 0.024379309999999956 0.28036133999999985 1.0000\n Se Se12 1.0 0.24401997 0.17554354 0.96963866 1.0000\n Se Se13 1.0 0.7559800299999999 0.7256206899999998 0.9315235799999997 1.0000\n Se Se14 1.0 0.74401997 0.71963866 0.42554354 1.0000\n Se Se15 1.0 0.25598003 0.68152358 0.97562069 1.0000\n Se Se16 1.0 0.29409711999999993 0.57445646 0.31847642 1.0000\n Fl Fl1 1.0 0.5686230821799999 0.15961518439999997 0.7845674413799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67c2a8bc-a1ca-4b61-ada8-54e16df31d7a", "mp_id": "mp-761166", "action_prompt": "Insert a Cr atom in the line between atoms at indices 1 and 6, and the inserted atom must be 0.84 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F6\n_chemical_formula_sum \"Li2 Fe2 F6\"\n_cell_length_a 5.26450736\n_cell_length_b 5.26450736\n_cell_length_c 5.58662632\n_cell_angle_alpha 62.53720544\n_cell_angle_beta 62.53720544\n_cell_angle_gamma 59.64166649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20461900000000008 0.69488 0.401292 1.0000\n Li Li2 1.0 0.6948800000000002 0.20461900000000002 0.901292 1.0000\n Fe Fe1 1.0 0.9907990000000001 0.49068199999999995 0.027398 1.0000\n Fe Fe2 1.0 0.49068200000000006 0.990799 0.527398 1.0000\n F F1 1.0 0.585266 0.395261 0.232564 1.0000\n F F2 1.0 0.2854190000000001 0.07613799999999998 0.244014 1.0000\n F F3 1.0 0.9096790000000001 0.7713429999999999 0.229965 1.0000\n F F4 1.0 0.07613799999999997 0.28541900000000003 0.744014 1.0000\n F F5 1.0 0.7713429999999992 0.909679 0.729965 1.0000\n F F6 1.0 0.39526099999999986 0.585266 0.7325639999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F6Cr\n_chemical_formula_sum \"Li2 Fe2 F6 Cr1\"\n_cell_length_a 5.26450736\n_cell_length_b 5.26450736\n_cell_length_c 5.58662632\n_cell_angle_alpha 62.53720544\n_cell_angle_beta 62.53720544\n_cell_angle_gamma 59.64166649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20461900000000008 0.69488 0.401292 1.0000\n Li Li2 1.0 0.6948800000000002 0.20461900000000002 0.901292 1.0000\n Fe Fe1 1.0 0.9907990000000001 0.49068199999999995 0.027398 1.0000\n Fe Fe2 1.0 0.49068200000000006 0.990799 0.527398 1.0000\n F F1 1.0 0.585266 0.395261 0.232564 1.0000\n F F2 1.0 0.2854190000000001 0.07613799999999998 0.244014 1.0000\n F F3 1.0 0.9096790000000001 0.7713429999999999 0.229965 1.0000\n F F4 1.0 0.07613799999999997 0.28541900000000003 0.744014 1.0000\n F F5 1.0 0.7713429999999992 0.909679 0.729965 1.0000\n F F6 1.0 0.39526099999999986 0.585266 0.7325639999999998 1.0000\n Cr Cr1 1.0 0.7442837700000002 0.33496552 0.7468867899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a77a8802-b922-4c1f-b42d-c430acce5ba3", "mp_id": "mp-1026435", "action_prompt": "Insert a Sr atom in the line between atoms at indices 10 and 7, and the inserted atom must be 4.13 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiMo\n_chemical_formula_sum \"Mg14 Ti1 Mo1\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiMoSr\n_chemical_formula_sum \"Mg14 Ti1 Mo1 Sr1\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n Sr Sr1 1.0 0.48210475488 0.17373737 0.72356835784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b76bb0a8-0bdc-4c5e-98b4-9a91ba59556a", "mp_id": "mp-1221912", "action_prompt": "Insert a Sr atom in the line between atoms at indices 9 and 11, and the inserted atom must be 2.06 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2CrGa3S8\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2CrGa3S8Sr\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8 Sr1\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n Sr Sr1 1.0 0.233586887 0.23358688700000002 0.5894563439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad4dacf4-29d1-4a40-a922-66d9407e3dc4", "mp_id": "mp-1229052", "action_prompt": "Insert a Lr atom in the line between atoms at indices 19 and 23, and the inserted atom must be 2.52 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al41V4\n_chemical_formula_sum \"Al41 V4\"\n_cell_length_a 10.13341311\n_cell_length_b 10.133404340000002\n_cell_length_c 10.13343431\n_cell_angle_alpha 60.00027868000001\n_cell_angle_beta 60.00000942\n_cell_angle_gamma 60.00008363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37852177999999986 0.8738304500000001 0.87382256 1.0000\n Al Al2 1.0 0.8738378399999999 0.3785407 0.87380145 1.0000\n Al Al3 1.0 0.8738282399999999 0.8738267999999999 0.37851621 1.0000\n Al Al4 1.0 0.87381991 0.873837 0.87380183 1.0000\n Al Al5 1.0 0.81789276 0.55166194 0.55165884 1.0000\n Al Al6 1.0 0.5516619999999999 0.81788641 0.07879028 1.0000\n Al Al7 1.0 0.55166285 0.07878535 0.81788777 1.0000\n Al Al8 1.0 0.07879035000000004 0.55165988 0.55165911 1.0000\n Al Al9 1.0 0.5516656199999997 0.5516643 0.81788797 1.0000\n Al Al10 1.0 0.8178892699999992 0.07878730000000002 0.55165912 1.0000\n Al Al11 1.0 0.07878668999999966 0.8178892200000005 0.55166083 1.0000\n Al Al12 1.0 0.55166309 0.55166198 0.07878661 1.0000\n Al Al13 1.0 0.5516633399999996 0.8178911200000005 0.55165959 1.0000\n Al Al14 1.0 0.07878587000000008 0.5516610599999999 0.81788945 1.0000\n Al Al15 1.0 0.81788796 0.55166064 0.07879038 1.0000\n Al Al16 1.0 0.5516608299999999 0.07878949 0.55165982 1.0000\n Al Al17 1.0 0.9320470599999999 0.19844013 0.19844446 1.0000\n Al Al18 1.0 0.19843669999999997 0.93204923 0.67107706 1.0000\n Al Al19 1.0 0.19843434000000007 0.6710788000000001 0.93205424 1.0000\n Al Al20 1.0 0.6710662399999999 0.19844156 0.19844525 1.0000\n Al Al21 1.0 0.19843292999999998 0.19843134 0.93205327 1.0000\n Al Al22 1.0 0.9320469099999997 0.67106547 0.19844556 1.0000\n Al Al23 1.0 0.6710672999999999 0.9320449500000001 0.19844617 1.0000\n Al Al24 1.0 0.19843471999999993 0.19844293000000007 0.67106845 1.0000\n Al Al25 1.0 0.19843988999999995 0.9320464700000002 0.19844513 1.0000\n Al Al26 1.0 0.67108028 0.19843387000000007 0.93205293 1.0000\n Al Al27 1.0 0.9320496 0.19843588000000004 0.67107644 1.0000\n Al Al28 1.0 0.19844168999999998 0.67106421 0.19844546 1.0000\n Al Al29 1.0 0.11004030999999997 0.11004047000000003 0.38995971 1.0000\n Al Al30 1.0 0.38996200000000003 0.38996119 0.11004099 1.0000\n Al Al31 1.0 0.11003932000000002 0.38995723 0.11004448 1.0000\n Al Al32 1.0 0.38995686 0.11004203999999997 0.38995921 1.0000\n Al Al33 1.0 0.38995773 0.11003934000000004 0.11004406 1.0000\n Al Al34 1.0 0.11004171999999998 0.38995643 0.38995875 1.0000\n Al Al35 1.0 0.63968088 0.63967898 0.36031986 1.0000\n Al Al36 1.0 0.36032044999999985 0.36031882 0.63967893 1.0000\n Al Al37 1.0 0.6396826 0.36031888 0.6396785 1.0000\n Al Al38 1.0 0.36032114999999953 0.63967907 0.3603204 1.0000\n Al Al39 1.0 0.36032051999999987 0.63968089 0.6396786 1.0000\n Al Al40 1.0 0.6396800499999997 0.36031996000000016 0.36032021 1.0000\n Al Al41 1.0 0.7499996400000001 0.74999906 0.74999997 1.0000\n V V1 1.0 0.87478223 0.37506964000000004 0.37507396 1.0000\n V V2 1.0 0.37507134 0.8747812700000002 0.37507516 1.0000\n V V3 1.0 0.37507276999999994 0.37507239 0.87478196 1.0000\n V V4 1.0 0.37507234 0.37507187000000003 0.37507402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al41V4Lr\n_chemical_formula_sum \"Al41 V4 Lr1\"\n_cell_length_a 10.13341311\n_cell_length_b 10.133404340000002\n_cell_length_c 10.13343431\n_cell_angle_alpha 60.00027868000001\n_cell_angle_beta 60.00000942\n_cell_angle_gamma 60.00008363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37852177999999986 0.8738304500000001 0.87382256 1.0000\n Al Al2 1.0 0.8738378399999999 0.3785407 0.87380145 1.0000\n Al Al3 1.0 0.8738282399999999 0.8738267999999999 0.37851621 1.0000\n Al Al4 1.0 0.87381991 0.873837 0.87380183 1.0000\n Al Al5 1.0 0.81789276 0.55166194 0.55165884 1.0000\n Al Al6 1.0 0.5516619999999999 0.81788641 0.07879028 1.0000\n Al Al7 1.0 0.55166285 0.07878535 0.81788777 1.0000\n Al Al8 1.0 0.07879035000000004 0.55165988 0.55165911 1.0000\n Al Al9 1.0 0.5516656199999997 0.5516643 0.81788797 1.0000\n Al Al10 1.0 0.8178892699999992 0.07878730000000002 0.55165912 1.0000\n Al Al11 1.0 0.07878668999999966 0.8178892200000005 0.55166083 1.0000\n Al Al12 1.0 0.55166309 0.55166198 0.07878661 1.0000\n Al Al13 1.0 0.5516633399999996 0.8178911200000005 0.55165959 1.0000\n Al Al14 1.0 0.07878587000000008 0.5516610599999999 0.81788945 1.0000\n Al Al15 1.0 0.81788796 0.55166064 0.07879038 1.0000\n Al Al16 1.0 0.5516608299999999 0.07878949 0.55165982 1.0000\n Al Al17 1.0 0.9320470599999999 0.19844013 0.19844446 1.0000\n Al Al18 1.0 0.19843669999999997 0.93204923 0.67107706 1.0000\n Al Al19 1.0 0.19843434000000007 0.6710788000000001 0.93205424 1.0000\n Al Al20 1.0 0.6710662399999999 0.19844156 0.19844525 1.0000\n Al Al21 1.0 0.19843292999999998 0.19843134 0.93205327 1.0000\n Al Al22 1.0 0.9320469099999997 0.67106547 0.19844556 1.0000\n Al Al23 1.0 0.6710672999999999 0.9320449500000001 0.19844617 1.0000\n Al Al24 1.0 0.19843471999999993 0.19844293000000007 0.67106845 1.0000\n Al Al25 1.0 0.19843988999999995 0.9320464700000002 0.19844513 1.0000\n Al Al26 1.0 0.67108028 0.19843387000000007 0.93205293 1.0000\n Al Al27 1.0 0.9320496 0.19843588000000004 0.67107644 1.0000\n Al Al28 1.0 0.19844168999999998 0.67106421 0.19844546 1.0000\n Al Al29 1.0 0.11004030999999997 0.11004047000000003 0.38995971 1.0000\n Al Al30 1.0 0.38996200000000003 0.38996119 0.11004099 1.0000\n Al Al31 1.0 0.11003932000000002 0.38995723 0.11004448 1.0000\n Al Al32 1.0 0.38995686 0.11004203999999997 0.38995921 1.0000\n Al Al33 1.0 0.38995773 0.11003934000000004 0.11004406 1.0000\n Al Al34 1.0 0.11004171999999998 0.38995643 0.38995875 1.0000\n Al Al35 1.0 0.63968088 0.63967898 0.36031986 1.0000\n Al Al36 1.0 0.36032044999999985 0.36031882 0.63967893 1.0000\n Al Al37 1.0 0.6396826 0.36031888 0.6396785 1.0000\n Al Al38 1.0 0.36032114999999953 0.63967907 0.3603204 1.0000\n Al Al39 1.0 0.36032051999999987 0.63968089 0.6396786 1.0000\n Al Al40 1.0 0.6396800499999997 0.36031996000000016 0.36032021 1.0000\n Al Al41 1.0 0.7499996400000001 0.74999906 0.74999997 1.0000\n V V1 1.0 0.87478223 0.37506964000000004 0.37507396 1.0000\n V V2 1.0 0.37507134 0.8747812700000002 0.37507516 1.0000\n V V3 1.0 0.37507276999999994 0.37507239 0.87478196 1.0000\n V V4 1.0 0.37507234 0.37507187000000003 0.37507402 1.0000\n Lr Lr1 1.0 0.42246206047999996 0.19844228062000002 0.4470450532 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b960ea33-37f3-4c55-b7bb-c64a2bdea5a3", "mp_id": "mp-1207687", "action_prompt": "Insert a Se atom in the line between atoms at indices 18 and 8, and the inserted atom must be 6.03 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8In12\n_chemical_formula_sum \"Zr8 In12\"\n_cell_length_a 6.867919\n_cell_length_b 6.867919\n_cell_length_c 11.447915710000002\n_cell_angle_alpha 107.45542208\n_cell_angle_beta 107.45542208\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.28845299999999996 0.520261 0.576906 1.0000\n Zr Zr2 1.0 0.28845299999999996 0.056645 0.576906 1.0000\n Zr Zr3 1.0 0.306645 0.038453 0.076906 1.0000\n Zr Zr4 1.0 0.9615469999999997 0.693355 0.9230939999999999 1.0000\n Zr Zr5 1.0 0.9615469999999997 0.22973899999999994 0.9230939999999999 1.0000\n Zr Zr6 1.0 0.770261 0.038453 0.076906 1.0000\n Zr Zr7 1.0 0.943355 0.7115469999999998 0.423094 1.0000\n Zr Zr8 1.0 0.47973899999999986 0.7115469999999998 0.423094 1.0000\n In In1 1.0 0.8040189999999999 0.08614199999999989 0.608039 1.0000\n In In2 1.0 0.8040189999999999 0.5218959999999997 0.608039 1.0000\n In In3 1.0 0.7718959999999997 0.5540189999999999 0.108039 1.0000\n In In4 1.0 0.44598099999999996 0.22810399999999995 0.8919609999999999 1.0000\n In In5 1.0 0.44598099999999996 0.663858 0.8919609999999999 1.0000\n In In6 1.0 0.336142 0.5540189999999999 0.108039 1.0000\n In In7 1.0 0.47810399999999986 0.19598099999999993 0.391961 1.0000\n In In8 1.0 0.913858 0.19598099999999993 0.391961 1.0000\n In In9 1.0 0.12499999999999996 0.3749999999999999 0.25 1.0000\n In In10 1.0 0.12499999999999996 0.8749999999999997 0.25 1.0000\n In In11 1.0 0.12499999999999992 0.8749999999999997 0.7499999999999998 1.0000\n In In12 1.0 0.6249999999999999 0.8749999999999997 0.7499999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8In12Se\n_chemical_formula_sum \"Zr8 In12 Se1\"\n_cell_length_a 6.867919\n_cell_length_b 6.867919\n_cell_length_c 11.447915710000002\n_cell_angle_alpha 107.45542208\n_cell_angle_beta 107.45542208\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.28845299999999996 0.520261 0.576906 1.0000\n Zr Zr2 1.0 0.28845299999999996 0.056645 0.576906 1.0000\n Zr Zr3 1.0 0.306645 0.038453 0.076906 1.0000\n Zr Zr4 1.0 0.9615469999999997 0.693355 0.9230939999999999 1.0000\n Zr Zr5 1.0 0.9615469999999997 0.22973899999999994 0.9230939999999999 1.0000\n Zr Zr6 1.0 0.770261 0.038453 0.076906 1.0000\n Zr Zr7 1.0 0.943355 0.7115469999999998 0.423094 1.0000\n Zr Zr8 1.0 0.47973899999999986 0.7115469999999998 0.423094 1.0000\n In In1 1.0 0.8040189999999999 0.08614199999999989 0.608039 1.0000\n In In2 1.0 0.8040189999999999 0.5218959999999997 0.608039 1.0000\n In In3 1.0 0.7718959999999997 0.5540189999999999 0.108039 1.0000\n In In4 1.0 0.44598099999999996 0.22810399999999995 0.8919609999999999 1.0000\n In In5 1.0 0.44598099999999996 0.663858 0.8919609999999999 1.0000\n In In6 1.0 0.336142 0.5540189999999999 0.108039 1.0000\n In In7 1.0 0.47810399999999986 0.19598099999999993 0.391961 1.0000\n In In8 1.0 0.913858 0.19598099999999993 0.391961 1.0000\n In In9 1.0 0.12499999999999996 0.3749999999999999 0.25 1.0000\n In In10 1.0 0.12499999999999996 0.8749999999999997 0.25 1.0000\n In In11 1.0 0.12499999999999992 0.8749999999999997 0.7499999999999998 1.0000\n In In12 1.0 0.6249999999999999 0.8749999999999997 0.7499999999999998 1.0000\n Se Se1 1.0 0.687227732 0.22182557599999989 0.6324562919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51769bd2-83df-47bb-9d72-1e3f22a45c3a", "mp_id": "mp-1198393", "action_prompt": "Insert a Be atom in the line between atoms at indices 34 and 4, and the inserted atom must be 3.78 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4I12O38\n_chemical_formula_sum \"La4 I12 O38\"\n_cell_length_a 11.25767\n_cell_length_b 7.444486\n_cell_length_c 12.97375816\n_cell_angle_alpha 57.35239296000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.501484 0.10010800000000002 0.07793799999999998 1.0000\n La La2 1.0 0.4985160000000001 0.10010799999999999 0.577938 1.0000\n La La3 1.0 0.020679 0.4949379999999999 0.676666 1.0000\n La La4 1.0 0.9793210000000002 0.494938 0.176666 1.0000\n I I1 1.0 0.8505500000000003 0.10013599999999999 0.077854 1.0000\n I I2 1.0 0.14945 0.10013600000000011 0.577854 1.0000\n I I3 1.0 0.666919 0.332227 0.759193 1.0000\n I I4 1.0 0.33308100000000007 0.332227 0.259193 1.0000\n I I5 1.0 0.329893 0.553655 0.786836 1.0000\n I I6 1.0 0.6701070000000001 0.553655 0.286836 1.0000\n I I7 1.0 0.467073 0.7499640000000001 0.445728 1.0000\n I I8 1.0 0.532927 0.7499640000000001 0.9457279999999999 1.0000\n I I9 1.0 0.148848 0.766346 0.320023 1.0000\n I I10 1.0 0.8511520000000001 0.766346 0.820023 1.0000\n I I11 1.0 0.810774 0.028453000000000016 0.449448 1.0000\n I I12 1.0 0.18922600000000003 0.0284529999999999 0.949448 1.0000\n O O1 1.0 0.7108310000000001 0.115801 0.143938 1.0000\n O O2 1.0 0.289169 0.115801 0.643938 1.0000\n O O3 1.0 0.8715620000000001 0.809482 0.172053 1.0000\n O O4 1.0 0.128438 0.8094819999999999 0.672053 1.0000\n O O5 1.0 0.9497790000000003 0.172386 0.162675 1.0000\n O O6 1.0 0.05022100000000001 0.17238600000000004 0.6626749999999999 1.0000\n O O7 1.0 0.6648130000000001 0.1633010000000001 0.9265939999999999 1.0000\n O O8 1.0 0.33518700000000007 0.16330099999999995 0.426594 1.0000\n O O9 1.0 0.8257990000000002 0.3062349999999999 0.741127 1.0000\n O O10 1.0 0.174201 0.3062350000000001 0.241127 1.0000\n O O11 1.0 0.6187260000000001 0.11798299999999992 0.738384 1.0000\n O O12 1.0 0.381274 0.11798300000000003 0.238384 1.0000\n O O13 1.0 0.45625600000000005 0.36785099999999993 0.84631 1.0000\n O O14 1.0 0.543744 0.367851 0.34631 1.0000\n O O15 1.0 0.233208 0.39522399999999996 0.748405 1.0000\n O O16 1.0 0.7667920000000003 0.395224 0.248405 1.0000\n O O17 1.0 0.3877330000000001 0.740662 0.633035 1.0000\n O O18 1.0 0.612267 0.740662 0.133035 1.0000\n O O19 1.0 0.543391 0.8091200000000001 0.304462 1.0000\n O O20 1.0 0.456609 0.8091199999999998 0.804462 1.0000\n O O21 1.0 0.519975 0.473247 0.541604 1.0000\n O O22 1.0 0.480025 0.473247 0.041603999999999995 1.0000\n O O23 1.0 0.576527 0.881854 0.489801 1.0000\n O O24 1.0 0.4234730000000001 0.8818540000000001 0.989801 1.0000\n O O25 1.0 0.055194 0.5430060000000001 0.34582 1.0000\n O O26 1.0 0.9448060000000003 0.543006 0.8458199999999999 1.0000\n O O27 1.0 0.294134 0.6474680000000002 0.33244399999999996 1.0000\n O O28 1.0 0.7058660000000001 0.647468 0.832444 1.0000\n O O29 1.0 0.133166 0.7185899999999998 0.473049 1.0000\n O O30 1.0 0.866834 0.71859 0.973049 1.0000\n O O31 1.0 0.954153 0.16624300000000014 0.40693599999999996 1.0000\n O O32 1.0 0.045847 0.16624300000000014 0.9069359999999999 1.0000\n O O33 1.0 0.7328970000000001 0.15107999999999996 0.520498 1.0000\n O O34 1.0 0.267103 0.15108 0.020498 1.0000\n O O35 1.0 0.861611 0.786655 0.594508 1.0000\n O O36 1.0 0.138389 0.786655 0.094508 1.0000\n O O37 1.0 0.895349 0.5322859999999999 0.49397 1.0000\n O O38 1.0 0.10465100000000001 0.5322860000000001 0.9939699999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4I12O38Be\n_chemical_formula_sum \"La4 I12 O38 Be1\"\n_cell_length_a 11.25767\n_cell_length_b 7.444486\n_cell_length_c 12.97375816\n_cell_angle_alpha 57.35239296000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.501484 0.10010800000000002 0.07793799999999998 1.0000\n La La2 1.0 0.4985160000000001 0.10010799999999999 0.577938 1.0000\n La La3 1.0 0.020679 0.4949379999999999 0.676666 1.0000\n La La4 1.0 0.9793210000000002 0.494938 0.176666 1.0000\n I I1 1.0 0.8505500000000003 0.10013599999999999 0.077854 1.0000\n I I2 1.0 0.14945 0.10013600000000011 0.577854 1.0000\n I I3 1.0 0.666919 0.332227 0.759193 1.0000\n I I4 1.0 0.33308100000000007 0.332227 0.259193 1.0000\n I I5 1.0 0.329893 0.553655 0.786836 1.0000\n I I6 1.0 0.6701070000000001 0.553655 0.286836 1.0000\n I I7 1.0 0.467073 0.7499640000000001 0.445728 1.0000\n I I8 1.0 0.532927 0.7499640000000001 0.9457279999999999 1.0000\n I I9 1.0 0.148848 0.766346 0.320023 1.0000\n I I10 1.0 0.8511520000000001 0.766346 0.820023 1.0000\n I I11 1.0 0.810774 0.028453000000000016 0.449448 1.0000\n I I12 1.0 0.18922600000000003 0.0284529999999999 0.949448 1.0000\n O O1 1.0 0.7108310000000001 0.115801 0.143938 1.0000\n O O2 1.0 0.289169 0.115801 0.643938 1.0000\n O O3 1.0 0.8715620000000001 0.809482 0.172053 1.0000\n O O4 1.0 0.128438 0.8094819999999999 0.672053 1.0000\n O O5 1.0 0.9497790000000003 0.172386 0.162675 1.0000\n O O6 1.0 0.05022100000000001 0.17238600000000004 0.6626749999999999 1.0000\n O O7 1.0 0.6648130000000001 0.1633010000000001 0.9265939999999999 1.0000\n O O8 1.0 0.33518700000000007 0.16330099999999995 0.426594 1.0000\n O O9 1.0 0.8257990000000002 0.3062349999999999 0.741127 1.0000\n O O10 1.0 0.174201 0.3062350000000001 0.241127 1.0000\n O O11 1.0 0.6187260000000001 0.11798299999999992 0.738384 1.0000\n O O12 1.0 0.381274 0.11798300000000003 0.238384 1.0000\n O O13 1.0 0.45625600000000005 0.36785099999999993 0.84631 1.0000\n O O14 1.0 0.543744 0.367851 0.34631 1.0000\n O O15 1.0 0.233208 0.39522399999999996 0.748405 1.0000\n O O16 1.0 0.7667920000000003 0.395224 0.248405 1.0000\n O O17 1.0 0.3877330000000001 0.740662 0.633035 1.0000\n O O18 1.0 0.612267 0.740662 0.133035 1.0000\n O O19 1.0 0.543391 0.8091200000000001 0.304462 1.0000\n O O20 1.0 0.456609 0.8091199999999998 0.804462 1.0000\n O O21 1.0 0.519975 0.473247 0.541604 1.0000\n O O22 1.0 0.480025 0.473247 0.041603999999999995 1.0000\n O O23 1.0 0.576527 0.881854 0.489801 1.0000\n O O24 1.0 0.4234730000000001 0.8818540000000001 0.989801 1.0000\n O O25 1.0 0.055194 0.5430060000000001 0.34582 1.0000\n O O26 1.0 0.9448060000000003 0.543006 0.8458199999999999 1.0000\n O O27 1.0 0.294134 0.6474680000000002 0.33244399999999996 1.0000\n O O28 1.0 0.7058660000000001 0.647468 0.832444 1.0000\n O O29 1.0 0.133166 0.7185899999999998 0.473049 1.0000\n O O30 1.0 0.866834 0.71859 0.973049 1.0000\n O O31 1.0 0.954153 0.16624300000000014 0.40693599999999996 1.0000\n O O32 1.0 0.045847 0.16624300000000014 0.9069359999999999 1.0000\n O O33 1.0 0.7328970000000001 0.15107999999999996 0.520498 1.0000\n O O34 1.0 0.267103 0.15108 0.020498 1.0000\n O O35 1.0 0.861611 0.786655 0.594508 1.0000\n O O36 1.0 0.138389 0.786655 0.094508 1.0000\n O O37 1.0 0.895349 0.5322859999999999 0.49397 1.0000\n O O38 1.0 0.10465100000000001 0.5322860000000001 0.9939699999999999 1.0000\n Be Be1 1.0 0.6871414120000001 0.477315488 0.19840945599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71ff85da-8416-4c06-b342-20a88795cb77", "mp_id": "mp-1104062", "action_prompt": "Insert a Ga atom in the line between atoms at indices 1 and 4, and the inserted atom must be 2.23 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ga4Se8\n_chemical_formula_sum \"Sr2 Ga4 Se8\"\n_cell_length_a 6.32401618\n_cell_length_b 6.32401618\n_cell_length_c 11.02815678\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.35425012999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.4999999999999999 0.7499999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.4999999999999999 0.25 1.0000\n Ga Ga1 1.0 0.76209126 0.24019031 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.23790873999999987 0.7598096899999998 0.49999999999999994 1.0000\n Ga Ga3 1.0 0.75980969 0.23790874 0.0 1.0000\n Ga Ga4 1.0 0.24019031000000002 0.76209126 0.0 1.0000\n Se Se1 1.0 0.34937281 0.18380762 0.49999999999999994 1.0000\n Se Se2 1.0 0.6506271899999998 0.81619238 0.49999999999999994 1.0000\n Se Se3 1.0 0.81619238 0.65062719 0.0 1.0000\n Se Se4 1.0 0.18380762 0.34937281 0.0 1.0000\n Se Se5 1.0 0.49999999999999983 0.0 0.83253419 1.0000\n Se Se6 1.0 0.0 0.4999999999999999 0.66746581 1.0000\n Se Se7 1.0 0.49999999999999983 0.0 0.16746581 1.0000\n Se Se8 1.0 0.0 0.4999999999999999 0.33253419 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ga4Se8Ga\n_chemical_formula_sum \"Sr2 Ga5 Se8\"\n_cell_length_a 6.32401618\n_cell_length_b 6.32401618\n_cell_length_c 11.02815678\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.35425012999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.4999999999999999 0.7499999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.4999999999999999 0.25 1.0000\n Ga Ga1 1.0 0.76209126 0.24019031 0.49999999999999994 1.0000\n Ga Ga2 1.0 0.23790873999999987 0.7598096899999998 0.49999999999999994 1.0000\n Ga Ga3 1.0 0.75980969 0.23790874 0.0 1.0000\n Ga Ga4 1.0 0.24019031000000002 0.76209126 0.0 1.0000\n Se Se1 1.0 0.34937281 0.18380762 0.49999999999999994 1.0000\n Se Se2 1.0 0.6506271899999998 0.81619238 0.49999999999999994 1.0000\n Se Se3 1.0 0.81619238 0.65062719 0.0 1.0000\n Se Se4 1.0 0.18380762 0.34937281 0.0 1.0000\n Se Se5 1.0 0.49999999999999983 0.0 0.83253419 1.0000\n Se Se6 1.0 0.0 0.4999999999999999 0.66746581 1.0000\n Se Se7 1.0 0.49999999999999983 0.0 0.16746581 1.0000\n Se Se8 1.0 0.0 0.4999999999999999 0.33253419 1.0000\n Ga Ga5 1.0 0.64575323609 0.3529668031399999 0.10974999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c84d6893-7f25-4fe8-8e0e-e35245a2002b", "mp_id": "mp-1105449", "action_prompt": "Insert a Md atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.94 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12Md\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12 Md1\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n Md Md1 1.0 0.6926877549999999 0.7092794800000003 0.21937564 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a841027f-060a-4a95-ba24-59bf2506845f", "mp_id": "mp-1246014", "action_prompt": "Insert a Hg atom in the line between atoms at indices 1 and 4, and the inserted atom must be 3.24 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6In4N8\n_chemical_formula_sum \"Mg6 In4 N8\"\n_cell_length_a 6.5109743\n_cell_length_b 8.86459398\n_cell_length_c 5.63378613\n_cell_angle_alpha 90.00000371\n_cell_angle_beta 91.85940546\n_cell_angle_gamma 132.90168955000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.23740899999999993 0.016919 0.101695 1.0000\n Mg Mg2 1.0 0.7625909999999999 0.77951 0.398305 1.0000\n Mg Mg3 1.0 0.7625909999999999 0.983081 0.898305 1.0000\n Mg Mg4 1.0 0.23740899999999993 0.22049 0.601695 1.0000\n Mg Mg5 1.0 0.0 0.708004 0.75 1.0000\n Mg Mg6 1.0 0.0 0.291996 0.25 1.0000\n In In1 1.0 0.6547259999999998 0.206653 0.647028 1.0000\n In In2 1.0 0.34527399999999997 0.551928 0.852972 1.0000\n In In3 1.0 0.34527399999999997 0.793347 0.352972 1.0000\n In In4 1.0 0.6547259999999998 0.448072 0.147028 1.0000\n N N1 1.0 0.19843400000000008 0.948843 0.487337 1.0000\n N N2 1.0 0.801566 0.750409 0.012663 1.0000\n N N3 1.0 0.801566 0.05115700000000001 0.512663 1.0000\n N N4 1.0 0.19843399999999994 0.249591 0.9873370000000001 1.0000\n N N5 1.0 0.6776229999999999 0.226515 0.033268 1.0000\n N N6 1.0 0.3223769999999999 0.548891 0.466732 1.0000\n N N7 1.0 0.32237699999999986 0.7734849999999999 0.966732 1.0000\n N N8 1.0 0.6776229999999999 0.451109 0.533268 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6In4N8Hg\n_chemical_formula_sum \"Mg6 In4 N8 Hg1\"\n_cell_length_a 6.5109743\n_cell_length_b 8.86459398\n_cell_length_c 5.63378613\n_cell_angle_alpha 90.00000371\n_cell_angle_beta 91.85940546\n_cell_angle_gamma 132.90168955000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.23740899999999993 0.016919 0.101695 1.0000\n Mg Mg2 1.0 0.7625909999999999 0.77951 0.398305 1.0000\n Mg Mg3 1.0 0.7625909999999999 0.983081 0.898305 1.0000\n Mg Mg4 1.0 0.23740899999999993 0.22049 0.601695 1.0000\n Mg Mg5 1.0 0.0 0.708004 0.75 1.0000\n Mg Mg6 1.0 0.0 0.291996 0.25 1.0000\n In In1 1.0 0.6547259999999998 0.206653 0.647028 1.0000\n In In2 1.0 0.34527399999999997 0.551928 0.852972 1.0000\n In In3 1.0 0.34527399999999997 0.793347 0.352972 1.0000\n In In4 1.0 0.6547259999999998 0.448072 0.147028 1.0000\n N N1 1.0 0.19843400000000008 0.948843 0.487337 1.0000\n N N2 1.0 0.801566 0.750409 0.012663 1.0000\n N N3 1.0 0.801566 0.05115700000000001 0.512663 1.0000\n N N4 1.0 0.19843399999999994 0.249591 0.9873370000000001 1.0000\n N N5 1.0 0.6776229999999999 0.226515 0.033268 1.0000\n N N6 1.0 0.3223769999999999 0.548891 0.466732 1.0000\n N N7 1.0 0.32237699999999986 0.7734849999999999 0.966732 1.0000\n N N8 1.0 0.6776229999999999 0.451109 0.533268 1.0000\n Hg Hg1 1.0 0.27148239599999996 0.733460136 0.6247965799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc29d451-ba8e-4ba9-858b-3b30353b2757", "mp_id": "mp-1190081", "action_prompt": "Insert a Fl atom in the line between atoms at indices 11 and 6, and the inserted atom must be 3.99 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4SiRh12\n_chemical_formula_sum \"Ce4 Si1 Rh12\"\n_cell_length_a 7.14632626\n_cell_length_b 7.14632626\n_cell_length_c 7.1463262599999995\n_cell_angle_alpha 109.47133709\n_cell_angle_beta 109.47133709\n_cell_angle_gamma 109.47133709\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh1 1.0 0.74999645 0.25000355 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.74999645 0.49999999999999994 0.25000355 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.25000355 0.74999645 1.0000\n Rh Rh4 1.0 0.25000354999999996 0.49999999999999994 0.74999645 1.0000\n Rh Rh5 1.0 0.25000354999999996 0.74999645 0.49999999999999994 1.0000\n Rh Rh6 1.0 0.5 0.74999645 0.25000355 1.0000\n Rh Rh7 1.0 0.7204179200000003 0.7204179199999999 0.99999326 1.0000\n Rh Rh8 1.0 0.27958208 6.740000000010332e-06 0.27958208 1.0000\n Rh Rh9 1.0 6.739999999999661e-06 0.27958208 0.27958208 1.0000\n Rh Rh10 1.0 0.27958208 0.27958208 6.740000000000001e-06 1.0000\n Rh Rh11 1.0 0.7204179199999999 0.9999932599999999 0.7204179200000002 1.0000\n Rh Rh12 1.0 0.99999326 0.7204179199999999 0.7204179200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4SiRh12Fl\n_chemical_formula_sum \"Ce4 Si1 Rh12 Fl1\"\n_cell_length_a 7.14632626\n_cell_length_b 7.14632626\n_cell_length_c 7.1463262599999995\n_cell_angle_alpha 109.47133709\n_cell_angle_beta 109.47133709\n_cell_angle_gamma 109.47133709\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh1 1.0 0.74999645 0.25000355 0.49999999999999994 1.0000\n Rh Rh2 1.0 0.74999645 0.49999999999999994 0.25000355 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.25000355 0.74999645 1.0000\n Rh Rh4 1.0 0.25000354999999996 0.49999999999999994 0.74999645 1.0000\n Rh Rh5 1.0 0.25000354999999996 0.74999645 0.49999999999999994 1.0000\n Rh Rh6 1.0 0.5 0.74999645 0.25000355 1.0000\n Rh Rh7 1.0 0.7204179200000003 0.7204179199999999 0.99999326 1.0000\n Rh Rh8 1.0 0.27958208 6.740000000010332e-06 0.27958208 1.0000\n Rh Rh9 1.0 6.739999999999661e-06 0.27958208 0.27958208 1.0000\n Rh Rh10 1.0 0.27958208 0.27958208 6.740000000000001e-06 1.0000\n Rh Rh11 1.0 0.7204179199999999 0.9999932599999999 0.7204179200000002 1.0000\n Rh Rh12 1.0 0.99999326 0.7204179199999999 0.7204179200000002 1.0000\n Fl Fl1 1.0 0.7432821236900002 0.55003486784 0.42025121417 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f3bd1bb-9d2f-43da-998f-f1a3f2ffc9de", "mp_id": "mp-800259", "action_prompt": "Insert a Pb atom in the line between atoms at indices 7 and 6, and the inserted atom must be 3.17 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Cr3FeO8\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Cr3FeO8Pb\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8 Pb1\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n Pb Pb1 1.0 0.19499999999999984 0.30499999999999994 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e65d989a-05ea-4238-b545-0880176fb641", "mp_id": "mp-1176748", "action_prompt": "Insert a Pa atom in the line between atoms at indices 3 and 9, and the inserted atom must be 2.34 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiCu3Si2O6\n_chemical_formula_sum \"Li1 Cu3 Si2 O6\"\n_cell_length_a 4.8388987\n_cell_length_b 4.8388987\n_cell_length_c 5.90468181\n_cell_angle_alpha 82.15013831999998\n_cell_angle_beta 82.15013831999998\n_cell_angle_gamma 119.94564055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.668855 0.3311450000000001 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.331145 0.668855 0.49999999999999994 1.0000\n Si Si1 1.0 0.16668399999999978 0.8333159999999996 0.0 1.0000\n Si Si2 1.0 0.8333159999999998 0.166684 0.0 1.0000\n O O1 1.0 0.5554149999999999 0.18634 0.830969 1.0000\n O O2 1.0 0.072485 0.07248499999999998 0.169952 1.0000\n O O3 1.0 0.9275150000000001 0.9275150000000001 0.830048 1.0000\n O O4 1.0 0.81366 0.444585 0.169031 1.0000\n O O5 1.0 0.4445849999999998 0.8136599999999997 0.169031 1.0000\n O O6 1.0 0.18633999999999992 0.555415 0.830969 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiCu3Si2O6Pa\n_chemical_formula_sum \"Li1 Cu3 Si2 O6 Pa1\"\n_cell_length_a 4.8388987\n_cell_length_b 4.8388987\n_cell_length_c 5.90468181\n_cell_angle_alpha 82.15013831999998\n_cell_angle_beta 82.15013831999998\n_cell_angle_gamma 119.94564055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.668855 0.3311450000000001 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.331145 0.668855 0.49999999999999994 1.0000\n Si Si1 1.0 0.16668399999999978 0.8333159999999996 0.0 1.0000\n Si Si2 1.0 0.8333159999999998 0.166684 0.0 1.0000\n O O1 1.0 0.5554149999999999 0.18634 0.830969 1.0000\n O O2 1.0 0.072485 0.07248499999999998 0.169952 1.0000\n O O3 1.0 0.9275150000000001 0.9275150000000001 0.830048 1.0000\n O O4 1.0 0.81366 0.444585 0.169031 1.0000\n O O5 1.0 0.4445849999999998 0.8136599999999997 0.169031 1.0000\n O O6 1.0 0.18633999999999992 0.555415 0.830969 1.0000\n Pa Pa1 1.0 0.65346502 0.51904264 0.27891270799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09c8faf0-84bc-4b69-91d8-b49afcdf992a", "mp_id": "mp-1203991", "action_prompt": "Insert a Sr atom in the line between atoms at indices 11 and 0, and the inserted atom must be 4.40 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2PdS8O26\n_chemical_formula_sum \"K2 Pd1 S8 O26\"\n_cell_length_a 7.585394\n_cell_length_b 8.946963800000002\n_cell_length_c 9.30551478\n_cell_angle_alpha 106.89890428999999\n_cell_angle_beta 89.10166062999998\n_cell_angle_gamma 107.93693954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.128598 0.266823 0.880077 1.0000\n K K2 1.0 0.8714020000000001 0.733177 0.119923 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n S S1 1.0 0.667049 0.35914700000000005 0.7173150000000003 1.0000\n S S2 1.0 0.332951 0.640853 0.28268500000000013 1.0000\n S S3 1.0 0.866847 0.18878800000000004 0.486607 1.0000\n S S4 1.0 0.133153 0.811212 0.513393 1.0000\n S S5 1.0 0.375036 0.153782 0.22578900000000002 1.0000\n S S6 1.0 0.6249639999999999 0.8462180000000001 0.7742110000000001 1.0000\n S S7 1.0 0.781366 0.235494 0.19868400000000003 1.0000\n S S8 1.0 0.218634 0.764506 0.801316 1.0000\n O O1 1.0 0.689217 0.186096 0.579166 1.0000\n O O2 1.0 0.31078300000000003 0.813904 0.420834 1.0000\n O O3 1.0 0.6998990000000004 0.48258300000000004 0.6322180000000001 1.0000\n O O4 1.0 0.300101 0.517417 0.367782 1.0000\n O O5 1.0 0.8166730000000001 0.405782 0.830759 1.0000\n O O6 1.0 0.183327 0.594218 0.16924100000000003 1.0000\n O O7 1.0 0.8440950000000002 0.3023700000000001 0.3809990000000001 1.0000\n O O8 1.0 0.15590499999999996 0.69763 0.6190010000000002 1.0000\n O O9 1.0 0.034059000000000055 0.2866540000000002 0.5796270000000003 1.0000\n O O10 1.0 0.965941 0.713346 0.42037300000000005 1.0000\n O O11 1.0 0.479149 0.29414 0.750575 1.0000\n O O12 1.0 0.5208510000000001 0.7058600000000002 0.24942500000000004 1.0000\n O O13 1.0 0.837375 0.023640999999999992 0.395026 1.0000\n O O14 1.0 0.162625 0.976359 0.604974 1.0000\n O O15 1.0 0.413435 0.25030800000000003 0.3885870000000002 1.0000\n O O16 1.0 0.586565 0.749692 0.6114130000000001 1.0000\n O O17 1.0 0.5858920000000002 0.10257 0.186426 1.0000\n O O18 1.0 0.414108 0.89743 0.813574 1.0000\n O O19 1.0 0.770221 0.380115 0.169669 1.0000\n O O20 1.0 0.229779 0.619885 0.830331 1.0000\n O O21 1.0 0.904655 0.149931 0.124576 1.0000\n O O22 1.0 0.09534500000000007 0.850069 0.875424 1.0000\n O O23 1.0 0.361216 0.24196800000000002 0.122452 1.0000\n O O24 1.0 0.6387840000000002 0.758032 0.877548 1.0000\n O O25 1.0 0.2516490000000002 0.990063 0.204027 1.0000\n O O26 1.0 0.7483510000000001 0.009937000000000064 0.7959730000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2PdS8O26Sr\n_chemical_formula_sum \"K2 Pd1 S8 O26 Sr1\"\n_cell_length_a 7.585394\n_cell_length_b 8.946963800000002\n_cell_length_c 9.30551478\n_cell_angle_alpha 106.89890428999999\n_cell_angle_beta 89.10166062999998\n_cell_angle_gamma 107.93693954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.128598 0.266823 0.880077 1.0000\n K K2 1.0 0.8714020000000001 0.733177 0.119923 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n S S1 1.0 0.667049 0.35914700000000005 0.7173150000000003 1.0000\n S S2 1.0 0.332951 0.640853 0.28268500000000013 1.0000\n S S3 1.0 0.866847 0.18878800000000004 0.486607 1.0000\n S S4 1.0 0.133153 0.811212 0.513393 1.0000\n S S5 1.0 0.375036 0.153782 0.22578900000000002 1.0000\n S S6 1.0 0.6249639999999999 0.8462180000000001 0.7742110000000001 1.0000\n S S7 1.0 0.781366 0.235494 0.19868400000000003 1.0000\n S S8 1.0 0.218634 0.764506 0.801316 1.0000\n O O1 1.0 0.689217 0.186096 0.579166 1.0000\n O O2 1.0 0.31078300000000003 0.813904 0.420834 1.0000\n O O3 1.0 0.6998990000000004 0.48258300000000004 0.6322180000000001 1.0000\n O O4 1.0 0.300101 0.517417 0.367782 1.0000\n O O5 1.0 0.8166730000000001 0.405782 0.830759 1.0000\n O O6 1.0 0.183327 0.594218 0.16924100000000003 1.0000\n O O7 1.0 0.8440950000000002 0.3023700000000001 0.3809990000000001 1.0000\n O O8 1.0 0.15590499999999996 0.69763 0.6190010000000002 1.0000\n O O9 1.0 0.034059000000000055 0.2866540000000002 0.5796270000000003 1.0000\n O O10 1.0 0.965941 0.713346 0.42037300000000005 1.0000\n O O11 1.0 0.479149 0.29414 0.750575 1.0000\n O O12 1.0 0.5208510000000001 0.7058600000000002 0.24942500000000004 1.0000\n O O13 1.0 0.837375 0.023640999999999992 0.395026 1.0000\n O O14 1.0 0.162625 0.976359 0.604974 1.0000\n O O15 1.0 0.413435 0.25030800000000003 0.3885870000000002 1.0000\n O O16 1.0 0.586565 0.749692 0.6114130000000001 1.0000\n O O17 1.0 0.5858920000000002 0.10257 0.186426 1.0000\n O O18 1.0 0.414108 0.89743 0.813574 1.0000\n O O19 1.0 0.770221 0.380115 0.169669 1.0000\n O O20 1.0 0.229779 0.619885 0.830331 1.0000\n O O21 1.0 0.904655 0.149931 0.124576 1.0000\n O O22 1.0 0.09534500000000007 0.850069 0.875424 1.0000\n O O23 1.0 0.361216 0.24196800000000002 0.122452 1.0000\n O O24 1.0 0.6387840000000002 0.758032 0.877548 1.0000\n O O25 1.0 0.2516490000000002 0.990063 0.204027 1.0000\n O O26 1.0 0.7483510000000001 0.009937000000000064 0.7959730000000003 1.0000\n Sr Sr1 1.0 0.21213023099999997 0.254794677 0.8352412610000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03c9e573-f29f-421f-912c-22a9e6def009", "mp_id": "mp-1204031", "action_prompt": "Insert a Rb atom in the line between atoms at indices 11 and 0, and the inserted atom must be 5.19 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn6Se6O20\n_chemical_formula_sum \"Zn6 Se6 O20\"\n_cell_length_a 8.200582\n_cell_length_b 8.33735723\n_cell_length_c 8.80680441\n_cell_angle_alpha 64.46594991999999\n_cell_angle_beta 68.49848698\n_cell_angle_gamma 68.82866477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0362339999999999 0.6603959999999999 0.7977060000000004 1.0000\n Zn Zn4 1.0 0.963766 0.339604 0.202294 1.0000\n Zn Zn5 1.0 0.180465 0.29157400000000006 0.571928 1.0000\n Zn Zn6 1.0 0.8195350000000001 0.708426 0.428072 1.0000\n Se Se1 1.0 0.34226399999999996 0.21288899999999994 0.9046260000000004 1.0000\n Se Se2 1.0 0.657736 0.787111 0.095374 1.0000\n Se Se3 1.0 0.3286140000000001 0.8437439999999999 0.6809860000000002 1.0000\n Se Se4 1.0 0.6713859999999999 0.15625600000000003 0.319014 1.0000\n Se Se5 1.0 0.797037 0.424552 0.787776 1.0000\n Se Se6 1.0 0.20296299999999998 0.575448 0.21222400000000008 1.0000\n O O1 1.0 0.36447700000000005 0.301033 0.679743 1.0000\n O O2 1.0 0.6355229999999998 0.6989670000000003 0.320257 1.0000\n O O3 1.0 0.2561449999999998 0.033724999999999845 0.9601090000000003 1.0000\n O O4 1.0 0.7438550000000004 0.9662750000000003 0.039891 1.0000\n O O5 1.0 0.16120300000000007 0.3857439999999999 0.966514 1.0000\n O O6 1.0 0.8387969999999999 0.614256 0.033486000000000016 1.0000\n O O7 1.0 0.292605 0.691739 0.617042 1.0000\n O O8 1.0 0.707395 0.308261 0.382958 1.0000\n O O9 1.0 0.13682999999999998 0.82492 0.856168 1.0000\n O O10 1.0 0.8631699999999999 0.17508000000000004 0.143832 1.0000\n O O11 1.0 0.27030200000000004 0.05432700000000007 0.525706 1.0000\n O O12 1.0 0.729698 0.9456730000000001 0.474294 1.0000\n O O13 1.0 0.9573230000000001 0.22861500000000004 0.761494 1.0000\n O O14 1.0 0.042676999999999826 0.7713850000000003 0.23850600000000005 1.0000\n O O15 1.0 0.6887179999999999 0.5087190000000001 0.6235420000000004 1.0000\n O O16 1.0 0.31128200000000006 0.4912809999999999 0.3764580000000002 1.0000\n O O17 1.0 0.9410700000000002 0.5721999999999999 0.6699130000000003 1.0000\n O O18 1.0 0.058930000000000024 0.4278 0.330087 1.0000\n O O19 1.0 0.8385460000000001 0.9057309999999998 0.7145150000000001 1.0000\n O O20 1.0 0.16145399999999982 0.094269 0.285485 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn6Se6O20Rb\n_chemical_formula_sum \"Zn6 Se6 O20 Rb1\"\n_cell_length_a 8.200582\n_cell_length_b 8.33735723\n_cell_length_c 8.80680441\n_cell_angle_alpha 64.46594991999999\n_cell_angle_beta 68.49848698\n_cell_angle_gamma 68.82866477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0362339999999999 0.6603959999999999 0.7977060000000004 1.0000\n Zn Zn4 1.0 0.963766 0.339604 0.202294 1.0000\n Zn Zn5 1.0 0.180465 0.29157400000000006 0.571928 1.0000\n Zn Zn6 1.0 0.8195350000000001 0.708426 0.428072 1.0000\n Se Se1 1.0 0.34226399999999996 0.21288899999999994 0.9046260000000004 1.0000\n Se Se2 1.0 0.657736 0.787111 0.095374 1.0000\n Se Se3 1.0 0.3286140000000001 0.8437439999999999 0.6809860000000002 1.0000\n Se Se4 1.0 0.6713859999999999 0.15625600000000003 0.319014 1.0000\n Se Se5 1.0 0.797037 0.424552 0.787776 1.0000\n Se Se6 1.0 0.20296299999999998 0.575448 0.21222400000000008 1.0000\n O O1 1.0 0.36447700000000005 0.301033 0.679743 1.0000\n O O2 1.0 0.6355229999999998 0.6989670000000003 0.320257 1.0000\n O O3 1.0 0.2561449999999998 0.033724999999999845 0.9601090000000003 1.0000\n O O4 1.0 0.7438550000000004 0.9662750000000003 0.039891 1.0000\n O O5 1.0 0.16120300000000007 0.3857439999999999 0.966514 1.0000\n O O6 1.0 0.8387969999999999 0.614256 0.033486000000000016 1.0000\n O O7 1.0 0.292605 0.691739 0.617042 1.0000\n O O8 1.0 0.707395 0.308261 0.382958 1.0000\n O O9 1.0 0.13682999999999998 0.82492 0.856168 1.0000\n O O10 1.0 0.8631699999999999 0.17508000000000004 0.143832 1.0000\n O O11 1.0 0.27030200000000004 0.05432700000000007 0.525706 1.0000\n O O12 1.0 0.729698 0.9456730000000001 0.474294 1.0000\n O O13 1.0 0.9573230000000001 0.22861500000000004 0.761494 1.0000\n O O14 1.0 0.042676999999999826 0.7713850000000003 0.23850600000000005 1.0000\n O O15 1.0 0.6887179999999999 0.5087190000000001 0.6235420000000004 1.0000\n O O16 1.0 0.31128200000000006 0.4912809999999999 0.3764580000000002 1.0000\n O O17 1.0 0.9410700000000002 0.5721999999999999 0.6699130000000003 1.0000\n O O18 1.0 0.058930000000000024 0.4278 0.330087 1.0000\n O O19 1.0 0.8385460000000001 0.9057309999999998 0.7145150000000001 1.0000\n O O20 1.0 0.16145399999999982 0.094269 0.285485 1.0000\n Rb Rb1 1.0 0.04607260100000001 0.13062669600000001 0.04817484800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8698da8c-92a9-4331-a7d0-5f9584356e92", "mp_id": "mp-35143", "action_prompt": "Insert a Hf atom in the line between atoms at indices 6 and 1, and the inserted atom must be 0.60 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb2S6\n_chemical_formula_sum \"Ba2 Nb2 S6\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb2S6Hf\n_chemical_formula_sum \"Ba2 Nb2 S6 Hf1\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n Hf Hf1 1.0 0.19840250916000002 0.39680353432 0.33599999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9b4a868-9dd5-4be4-9ac5-0814142d3740", "mp_id": "mp-1047596", "action_prompt": "Insert a Md atom in the line between atoms at indices 15 and 26, and the inserted atom must be 2.65 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Bi8O16\n_chemical_formula_sum \"Zn4 Bi8 O16\"\n_cell_length_a 3.400661\n_cell_length_b 10.694829\n_cell_length_c 11.478749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.857626 0.35822099999999996 0.75 1.0000\n Zn Zn2 1.0 0.857626 0.141779 0.25 1.0000\n Zn Zn3 1.0 0.142374 0.858221 0.75 1.0000\n Zn Zn4 1.0 0.142374 0.641779 0.25 1.0000\n Bi Bi1 1.0 0.67119 0.122221 0.9126230000000002 1.0000\n Bi Bi2 1.0 0.67119 0.377779 0.41262300000000013 1.0000\n Bi Bi3 1.0 0.32881 0.8777789999999999 0.41262300000000013 1.0000\n Bi Bi4 1.0 0.67119 0.377779 0.087377 1.0000\n Bi Bi5 1.0 0.32881 0.8777789999999999 0.087377 1.0000\n Bi Bi6 1.0 0.67119 0.122221 0.587377 1.0000\n Bi Bi7 1.0 0.32881 0.6222209999999999 0.587377 1.0000\n Bi Bi8 1.0 0.32881 0.6222209999999999 0.9126230000000002 1.0000\n O O1 1.0 0.240441 0.9650149999999998 0.603655 1.0000\n O O2 1.0 0.7595589999999999 0.034985 0.3963450000000001 1.0000\n O O3 1.0 0.243692 0.25 0.49999999999999994 1.0000\n O O4 1.0 0.7595589999999999 0.46501499999999996 0.603655 1.0000\n O O5 1.0 0.7595589999999999 0.46501499999999996 0.8963450000000002 1.0000\n O O6 1.0 0.360427 0.253094 0.25 1.0000\n O O7 1.0 0.240441 0.534985 0.3963450000000001 1.0000\n O O8 1.0 0.6395729999999997 0.7530939999999999 0.25 1.0000\n O O9 1.0 0.243692 0.25 0.0 1.0000\n O O10 1.0 0.7563079999999999 0.75 0.49999999999999994 1.0000\n O O11 1.0 0.240441 0.9650149999999998 0.8963450000000002 1.0000\n O O12 1.0 0.6395729999999997 0.746906 0.75 1.0000\n O O13 1.0 0.360427 0.246906 0.75 1.0000\n O O14 1.0 0.7563079999999999 0.75 0.0 1.0000\n O O15 1.0 0.240441 0.534985 0.10365500000000002 1.0000\n O O16 1.0 0.7595589999999999 0.034985 0.10365500000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Bi8O16Md\n_chemical_formula_sum \"Zn4 Bi8 O16 Md1\"\n_cell_length_a 3.400661\n_cell_length_b 10.694829\n_cell_length_c 11.478749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.857626 0.35822099999999996 0.75 1.0000\n Zn Zn2 1.0 0.857626 0.141779 0.25 1.0000\n Zn Zn3 1.0 0.142374 0.858221 0.75 1.0000\n Zn Zn4 1.0 0.142374 0.641779 0.25 1.0000\n Bi Bi1 1.0 0.67119 0.122221 0.9126230000000002 1.0000\n Bi Bi2 1.0 0.67119 0.377779 0.41262300000000013 1.0000\n Bi Bi3 1.0 0.32881 0.8777789999999999 0.41262300000000013 1.0000\n Bi Bi4 1.0 0.67119 0.377779 0.087377 1.0000\n Bi Bi5 1.0 0.32881 0.8777789999999999 0.087377 1.0000\n Bi Bi6 1.0 0.67119 0.122221 0.587377 1.0000\n Bi Bi7 1.0 0.32881 0.6222209999999999 0.587377 1.0000\n Bi Bi8 1.0 0.32881 0.6222209999999999 0.9126230000000002 1.0000\n O O1 1.0 0.240441 0.9650149999999998 0.603655 1.0000\n O O2 1.0 0.7595589999999999 0.034985 0.3963450000000001 1.0000\n O O3 1.0 0.243692 0.25 0.49999999999999994 1.0000\n O O4 1.0 0.7595589999999999 0.46501499999999996 0.603655 1.0000\n O O5 1.0 0.7595589999999999 0.46501499999999996 0.8963450000000002 1.0000\n O O6 1.0 0.360427 0.253094 0.25 1.0000\n O O7 1.0 0.240441 0.534985 0.3963450000000001 1.0000\n O O8 1.0 0.6395729999999997 0.7530939999999999 0.25 1.0000\n O O9 1.0 0.243692 0.25 0.0 1.0000\n O O10 1.0 0.7563079999999999 0.75 0.49999999999999994 1.0000\n O O11 1.0 0.240441 0.9650149999999998 0.8963450000000002 1.0000\n O O12 1.0 0.6395729999999997 0.746906 0.75 1.0000\n O O13 1.0 0.360427 0.246906 0.75 1.0000\n O O14 1.0 0.7563079999999999 0.75 0.0 1.0000\n O O15 1.0 0.240441 0.534985 0.10365500000000002 1.0000\n O O16 1.0 0.7595589999999999 0.034985 0.10365500000000002 1.0000\n Md Md1 1.0 0.532185316 0.49566186 0.3846550000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a71feaa0-806d-419c-82cf-31f157073c4c", "mp_id": "mp-1522623", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 5, and the inserted atom must be 1.36 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaNi4O12\n_chemical_formula_sum \"Ba1 Ca1 Ni4 O12\"\n_cell_length_a 5.53109635\n_cell_length_b 5.53109635\n_cell_length_c 7.7504093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.74823715 1.0000\n Ni Ni2 1.0 0.0 0.4999999999999999 0.25176285 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.74823715 1.0000\n Ni Ni4 1.0 0.4999999999999999 0.0 0.25176285 1.0000\n O O1 1.0 0.23644968 0.23644968 0.7326699599999997 1.0000\n O O2 1.0 0.23644968 0.23644968 0.26733004 1.0000\n O O3 1.0 0.7635503199999999 0.7635503199999999 0.7326699599999997 1.0000\n O O4 1.0 0.7635503199999999 0.7635503199999999 0.26733004 1.0000\n O O5 1.0 0.7635503199999999 0.23644968 0.7326699599999997 1.0000\n O O6 1.0 0.7635503199999999 0.23644968 0.26733004 1.0000\n O O7 1.0 0.23644968 0.7635503199999999 0.26733004 1.0000\n O O8 1.0 0.23644968 0.7635503199999999 0.7326699599999997 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaNi4O12Au\n_chemical_formula_sum \"Ba1 Ca1 Ni4 O12 Au1\"\n_cell_length_a 5.53109635\n_cell_length_b 5.53109635\n_cell_length_c 7.7504093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.74823715 1.0000\n Ni Ni2 1.0 0.0 0.4999999999999999 0.25176285 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.74823715 1.0000\n Ni Ni4 1.0 0.4999999999999999 0.0 0.25176285 1.0000\n O O1 1.0 0.23644968 0.23644968 0.7326699599999997 1.0000\n O O2 1.0 0.23644968 0.23644968 0.26733004 1.0000\n O O3 1.0 0.7635503199999999 0.7635503199999999 0.7326699599999997 1.0000\n O O4 1.0 0.7635503199999999 0.7635503199999999 0.26733004 1.0000\n O O5 1.0 0.7635503199999999 0.23644968 0.7326699599999997 1.0000\n O O6 1.0 0.7635503199999999 0.23644968 0.26733004 1.0000\n O O7 1.0 0.23644968 0.7635503199999999 0.26733004 1.0000\n O O8 1.0 0.23644968 0.7635503199999999 0.7326699599999997 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n Au Au1 1.0 0.20149999999999996 0.0 0.3999604285499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ad08e3d-2807-4604-b3be-5041776a8ef5", "mp_id": "mp-557667", "action_prompt": "Insert a Mg atom in the line between atoms at indices 38 and 42, and the inserted atom must be 5.10 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge9Pb15O33\n_chemical_formula_sum \"Ge9 Pb15 O33\"\n_cell_length_a 10.41003186\n_cell_length_b 10.410031859999998\n_cell_length_c 10.863788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.9848199999999998 0.376211 0.152126 1.0000\n Ge Ge2 1.0 0.623789 0.608609 0.847874 1.0000\n Ge Ge3 1.0 0.382177 0.389467 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.391391 0.015179999999999999 0.152126 1.0000\n Ge Ge5 1.0 0.391391 0.015179999999999999 0.847874 1.0000\n Ge Ge6 1.0 0.623789 0.608609 0.152126 1.0000\n Ge Ge7 1.0 0.9848199999999998 0.376211 0.847874 1.0000\n Ge Ge8 1.0 0.610533 0.99271 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.007289999999999997 0.617823 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.2561609999999998 0.9960399999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.333333 0.666667 0.675743 1.0000\n Pb Pb3 1.0 0.734504 0.000536 0.183667 1.0000\n Pb Pb4 1.0 0.26603199999999994 0.265496 0.816333 1.0000\n Pb Pb5 1.0 0.666667 0.333333 0.338649 1.0000\n Pb Pb6 1.0 0.666667 0.333333 0.661351 1.0000\n Pb Pb7 1.0 0.739879 0.743839 0.49999999999999994 1.0000\n Pb Pb8 1.0 0.003959999999999967 0.26012099999999994 0.49999999999999994 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.324257 1.0000\n Pb Pb10 1.0 0.26603199999999994 0.265496 0.183667 1.0000\n Pb Pb11 1.0 0.734504 0.000536 0.816333 1.0000\n Pb Pb12 1.0 0.333333 0.666667 0.0 1.0000\n Pb Pb13 1.0 0.666667 0.333333 0.0 1.0000\n Pb Pb14 1.0 0.9994639999999999 0.733968 0.816333 1.0000\n Pb Pb15 1.0 0.9994639999999999 0.733968 0.183667 1.0000\n O O1 1.0 0.8887299999999999 0.478365 0.838038 1.0000\n O O2 1.0 0.481077 0.291353 0.49999999999999994 1.0000\n O O3 1.0 0.31850899999999993 0.08715299999999997 0.738455 1.0000\n O O4 1.0 0.30922299999999997 0.822088 0.163863 1.0000\n O O5 1.0 0.08454400000000001 0.743931 0.625404 1.0000\n O O6 1.0 0.912847 0.23135599999999998 0.261545 1.0000\n O O7 1.0 0.7686439999999998 0.6814909999999998 0.261545 1.0000\n O O8 1.0 0.177912 0.487135 0.163863 1.0000\n O O9 1.0 0.589635 0.11127 0.161962 1.0000\n O O10 1.0 0.512865 0.690777 0.163863 1.0000\n O O11 1.0 0.7686439999999998 0.6814909999999998 0.738455 1.0000\n O O12 1.0 0.31850899999999993 0.08715299999999997 0.261545 1.0000\n O O13 1.0 0.177912 0.487135 0.836137 1.0000\n O O14 1.0 0.7135169999999998 0.6446329999999999 0.0 1.0000\n O O15 1.0 0.512865 0.690777 0.836137 1.0000\n O O16 1.0 0.521635 0.410365 0.838038 1.0000\n O O17 1.0 0.256069 0.340612 0.625404 1.0000\n O O18 1.0 0.659388 0.915456 0.374596 1.0000\n O O19 1.0 0.256069 0.340612 0.374596 1.0000\n O O20 1.0 0.496773 0.585479 0.49999999999999994 1.0000\n O O21 1.0 0.912847 0.23135599999999998 0.738455 1.0000\n O O22 1.0 0.589635 0.11127 0.838038 1.0000\n O O23 1.0 0.931116 0.286483 0.0 1.0000\n O O24 1.0 0.4145209999999999 0.911294 0.49999999999999994 1.0000\n O O25 1.0 0.7086469999999999 0.189724 0.49999999999999994 1.0000\n O O26 1.0 0.08870600000000001 0.503227 0.49999999999999994 1.0000\n O O27 1.0 0.08454400000000001 0.743931 0.374596 1.0000\n O O28 1.0 0.521635 0.410365 0.161962 1.0000\n O O29 1.0 0.8887299999999999 0.478365 0.161962 1.0000\n O O30 1.0 0.659388 0.915456 0.625404 1.0000\n O O31 1.0 0.30922299999999997 0.822088 0.836137 1.0000\n O O32 1.0 0.35536699999999993 0.068884 0.0 1.0000\n O O33 1.0 0.8102759999999999 0.518923 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge9Pb15O33Mg\n_chemical_formula_sum \"Ge9 Pb15 O33 Mg1\"\n_cell_length_a 10.41003186\n_cell_length_b 10.410031859999998\n_cell_length_c 10.863788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.9848199999999998 0.376211 0.152126 1.0000\n Ge Ge2 1.0 0.623789 0.608609 0.847874 1.0000\n Ge Ge3 1.0 0.382177 0.389467 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.391391 0.015179999999999999 0.152126 1.0000\n Ge Ge5 1.0 0.391391 0.015179999999999999 0.847874 1.0000\n Ge Ge6 1.0 0.623789 0.608609 0.152126 1.0000\n Ge Ge7 1.0 0.9848199999999998 0.376211 0.847874 1.0000\n Ge Ge8 1.0 0.610533 0.99271 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.007289999999999997 0.617823 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.2561609999999998 0.9960399999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.333333 0.666667 0.675743 1.0000\n Pb Pb3 1.0 0.734504 0.000536 0.183667 1.0000\n Pb Pb4 1.0 0.26603199999999994 0.265496 0.816333 1.0000\n Pb Pb5 1.0 0.666667 0.333333 0.338649 1.0000\n Pb Pb6 1.0 0.666667 0.333333 0.661351 1.0000\n Pb Pb7 1.0 0.739879 0.743839 0.49999999999999994 1.0000\n Pb Pb8 1.0 0.003959999999999967 0.26012099999999994 0.49999999999999994 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.324257 1.0000\n Pb Pb10 1.0 0.26603199999999994 0.265496 0.183667 1.0000\n Pb Pb11 1.0 0.734504 0.000536 0.816333 1.0000\n Pb Pb12 1.0 0.333333 0.666667 0.0 1.0000\n Pb Pb13 1.0 0.666667 0.333333 0.0 1.0000\n Pb Pb14 1.0 0.9994639999999999 0.733968 0.816333 1.0000\n Pb Pb15 1.0 0.9994639999999999 0.733968 0.183667 1.0000\n O O1 1.0 0.8887299999999999 0.478365 0.838038 1.0000\n O O2 1.0 0.481077 0.291353 0.49999999999999994 1.0000\n O O3 1.0 0.31850899999999993 0.08715299999999997 0.738455 1.0000\n O O4 1.0 0.30922299999999997 0.822088 0.163863 1.0000\n O O5 1.0 0.08454400000000001 0.743931 0.625404 1.0000\n O O6 1.0 0.912847 0.23135599999999998 0.261545 1.0000\n O O7 1.0 0.7686439999999998 0.6814909999999998 0.261545 1.0000\n O O8 1.0 0.177912 0.487135 0.163863 1.0000\n O O9 1.0 0.589635 0.11127 0.161962 1.0000\n O O10 1.0 0.512865 0.690777 0.163863 1.0000\n O O11 1.0 0.7686439999999998 0.6814909999999998 0.738455 1.0000\n O O12 1.0 0.31850899999999993 0.08715299999999997 0.261545 1.0000\n O O13 1.0 0.177912 0.487135 0.836137 1.0000\n O O14 1.0 0.7135169999999998 0.6446329999999999 0.0 1.0000\n O O15 1.0 0.512865 0.690777 0.836137 1.0000\n O O16 1.0 0.521635 0.410365 0.838038 1.0000\n O O17 1.0 0.256069 0.340612 0.625404 1.0000\n O O18 1.0 0.659388 0.915456 0.374596 1.0000\n O O19 1.0 0.256069 0.340612 0.374596 1.0000\n O O20 1.0 0.496773 0.585479 0.49999999999999994 1.0000\n O O21 1.0 0.912847 0.23135599999999998 0.738455 1.0000\n O O22 1.0 0.589635 0.11127 0.838038 1.0000\n O O23 1.0 0.931116 0.286483 0.0 1.0000\n O O24 1.0 0.4145209999999999 0.911294 0.49999999999999994 1.0000\n O O25 1.0 0.7086469999999999 0.189724 0.49999999999999994 1.0000\n O O26 1.0 0.08870600000000001 0.503227 0.49999999999999994 1.0000\n O O27 1.0 0.08454400000000001 0.743931 0.374596 1.0000\n O O28 1.0 0.521635 0.410365 0.161962 1.0000\n O O29 1.0 0.8887299999999999 0.478365 0.161962 1.0000\n O O30 1.0 0.659388 0.915456 0.625404 1.0000\n O O31 1.0 0.30922299999999997 0.822088 0.836137 1.0000\n O O32 1.0 0.35536699999999993 0.068884 0.0 1.0000\n O O33 1.0 0.8102759999999999 0.518923 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.29407480799999997 0.39243642 0.44290406800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d0ad306-581e-4a07-9d67-1a15d827c2ed", "mp_id": "mp-1032803", "action_prompt": "Insert a Cl atom in the line between atoms at indices 10 and 12, and the inserted atom must be 0.75 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6MnZnO8\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6MnZnO8Cl\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8 Cl1\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cl Cl1 1.0 0.18843355685000002 0.37749999999999995 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a22ffd17-9eac-4a3d-a9b6-9af08f056253", "mp_id": "mp-1211316", "action_prompt": "Insert a Lu atom in the line between atoms at indices 13 and 12, and the inserted atom must be 1.58 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V4Ag2O12\n_chemical_formula_sum \"K2 V4 Ag2 O12\"\n_cell_length_a 7.44997499\n_cell_length_b 7.44997499\n_cell_length_c 5.90457238\n_cell_angle_alpha 79.77023346\n_cell_angle_beta 79.77023346\n_cell_angle_gamma 85.51389708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.803555 0.196445 0.75 1.0000\n K K2 1.0 0.19644500000000006 0.803555 0.25 1.0000\n V V1 1.0 0.29763000000000006 0.12389799999999998 0.731279 1.0000\n V V2 1.0 0.7023699999999999 0.876102 0.268721 1.0000\n V V3 1.0 0.876102 0.70237 0.768721 1.0000\n V V4 1.0 0.12389800000000001 0.2976299999999999 0.23127900000000004 1.0000\n Ag Ag1 1.0 0.4069729999999999 0.5930269999999999 0.75 1.0000\n Ag Ag2 1.0 0.593027 0.406973 0.25 1.0000\n O O1 1.0 0.82965 0.8637179999999997 0.509573 1.0000\n O O2 1.0 0.17035 0.13628199999999996 0.4904270000000001 1.0000\n O O3 1.0 0.13628199999999996 0.17034999999999997 0.9904270000000001 1.0000\n O O4 1.0 0.863718 0.82965 0.009573000000000002 1.0000\n O O5 1.0 0.459426 0.2809819999999999 0.65872 1.0000\n O O6 1.0 0.540574 0.719018 0.34128000000000003 1.0000\n O O7 1.0 0.719018 0.540574 0.8412800000000002 1.0000\n O O8 1.0 0.280982 0.45942599999999983 0.15872 1.0000\n O O9 1.0 0.3904679999999999 0.912801 0.798745 1.0000\n O O10 1.0 0.6095320000000001 0.087199 0.201255 1.0000\n O O11 1.0 0.08719900000000001 0.609532 0.701255 1.0000\n O O12 1.0 0.912801 0.390468 0.298745 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V4Ag2O12Lu\n_chemical_formula_sum \"K2 V4 Ag2 O12 Lu1\"\n_cell_length_a 7.44997499\n_cell_length_b 7.44997499\n_cell_length_c 5.90457238\n_cell_angle_alpha 79.77023346\n_cell_angle_beta 79.77023346\n_cell_angle_gamma 85.51389708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.803555 0.196445 0.75 1.0000\n K K2 1.0 0.19644500000000006 0.803555 0.25 1.0000\n V V1 1.0 0.29763000000000006 0.12389799999999998 0.731279 1.0000\n V V2 1.0 0.7023699999999999 0.876102 0.268721 1.0000\n V V3 1.0 0.876102 0.70237 0.768721 1.0000\n V V4 1.0 0.12389800000000001 0.2976299999999999 0.23127900000000004 1.0000\n Ag Ag1 1.0 0.4069729999999999 0.5930269999999999 0.75 1.0000\n Ag Ag2 1.0 0.593027 0.406973 0.25 1.0000\n O O1 1.0 0.82965 0.8637179999999997 0.509573 1.0000\n O O2 1.0 0.17035 0.13628199999999996 0.4904270000000001 1.0000\n O O3 1.0 0.13628199999999996 0.17034999999999997 0.9904270000000001 1.0000\n O O4 1.0 0.863718 0.82965 0.009573000000000002 1.0000\n O O5 1.0 0.459426 0.2809819999999999 0.65872 1.0000\n O O6 1.0 0.540574 0.719018 0.34128000000000003 1.0000\n O O7 1.0 0.719018 0.540574 0.8412800000000002 1.0000\n O O8 1.0 0.280982 0.45942599999999983 0.15872 1.0000\n O O9 1.0 0.3904679999999999 0.912801 0.798745 1.0000\n O O10 1.0 0.6095320000000001 0.087199 0.201255 1.0000\n O O11 1.0 0.08719900000000001 0.609532 0.701255 1.0000\n O O12 1.0 0.912801 0.390468 0.298745 1.0000\n Lu Lu1 1.0 0.503976252 0.521463764 0.48444544000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "868141bb-c11a-4baf-8402-71cba5d59044", "mp_id": "mp-1247150", "action_prompt": "Insert a Ru atom in the line between atoms at indices 41 and 46, and the inserted atom must be 3.92 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn24N28\n_chemical_formula_sum \"Li4 Mn24 N28\"\n_cell_length_a 13.00233388\n_cell_length_b 5.65481\n_cell_length_c 7.95383811\n_cell_angle_alpha 90.0\n_cell_angle_beta 82.02367282\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250809 0.434566 0.588282 1.0000\n Li Li2 1.0 0.7491909999999997 0.5654340000000001 0.411718 1.0000\n Li Li3 1.0 0.24919100000000002 0.434566 0.911718 1.0000\n Li Li4 1.0 0.7508089999999998 0.5654340000000001 0.088282 1.0000\n Mn Mn1 1.0 0.4652999999999999 0.274134 0.56593 1.0000\n Mn Mn2 1.0 0.5347 0.725866 0.43407 1.0000\n Mn Mn3 1.0 0.0347 0.274134 0.93407 1.0000\n Mn Mn4 1.0 0.9653 0.725866 0.06593 1.0000\n Mn Mn5 1.0 0.561605 0.7925320000000001 0.749799 1.0000\n Mn Mn6 1.0 0.4383949999999998 0.207468 0.250201 1.0000\n Mn Mn7 1.0 0.938395 0.7925320000000001 0.750201 1.0000\n Mn Mn8 1.0 0.06160500000000001 0.207468 0.249799 1.0000\n Mn Mn9 1.0 0.6726399999999999 0.09423500000000001 0.964107 1.0000\n Mn Mn10 1.0 0.3273599999999998 0.9057650000000003 0.03589300000000002 1.0000\n Mn Mn11 1.0 0.8273599999999997 0.09423500000000001 0.535893 1.0000\n Mn Mn12 1.0 0.1726399999999999 0.9057650000000003 0.464107 1.0000\n Mn Mn13 1.0 0.24999999999999992 0.422802 0.25 1.0000\n Mn Mn14 1.0 0.7499999999999998 0.577198 0.75 1.0000\n Mn Mn15 1.0 0.24999999999999983 0.027816000000000004 0.75 1.0000\n Mn Mn16 1.0 0.7499999999999998 0.9721840000000002 0.25 1.0000\n Mn Mn17 1.0 0.4500049999999999 0.23801900000000006 0.9377040000000003 1.0000\n Mn Mn18 1.0 0.549995 0.761981 0.062296 1.0000\n Mn Mn19 1.0 0.04999499999999998 0.23801900000000006 0.562296 1.0000\n Mn Mn20 1.0 0.9500049999999998 0.761981 0.437704 1.0000\n Mn Mn21 1.0 0.644839 0.25282 0.617767 1.0000\n Mn Mn22 1.0 0.3551609999999999 0.74718 0.382233 1.0000\n Mn Mn23 1.0 0.8551609999999995 0.25282 0.8822330000000004 1.0000\n Mn Mn24 1.0 0.14483899999999994 0.74718 0.117767 1.0000\n N N1 1.0 0.557071 0.007986000000000002 0.590674 1.0000\n N N2 1.0 0.44292899999999996 0.9920140000000001 0.409326 1.0000\n N N3 1.0 0.9429289999999998 0.007986000000000002 0.9093260000000003 1.0000\n N N4 1.0 0.057070999999999976 0.9920140000000001 0.090674 1.0000\n N N5 1.0 0.04820899999999998 0.8780210000000002 0.593049 1.0000\n N N6 1.0 0.9517909999999997 0.12197900000000002 0.406951 1.0000\n N N7 1.0 0.45179099999999983 0.8780210000000002 0.9069510000000002 1.0000\n N N8 1.0 0.5482089999999998 0.12197900000000002 0.093049 1.0000\n N N9 1.0 0.7499999999999998 0.236148 0.75 1.0000\n N N10 1.0 0.24999999999999992 0.763852 0.25 1.0000\n N N11 1.0 0.07412 0.474056 0.11009200000000001 1.0000\n N N12 1.0 0.9258799999999997 0.525944 0.889908 1.0000\n N N13 1.0 0.4258799999999998 0.474056 0.389908 1.0000\n N N14 1.0 0.5741199999999999 0.525944 0.6100920000000003 1.0000\n N N15 1.0 0.361149 0.23863000000000006 0.73985 1.0000\n N N16 1.0 0.6388509999999997 0.76137 0.26015 1.0000\n N N17 1.0 0.13885099999999992 0.23863000000000006 0.76015 1.0000\n N N18 1.0 0.8611489999999998 0.76137 0.2398500000000001 1.0000\n N N19 1.0 0.22168599999999997 0.827722 0.921316 1.0000\n N N20 1.0 0.778314 0.172278 0.078684 1.0000\n N N21 1.0 0.278314 0.827722 0.578684 1.0000\n N N22 1.0 0.7216859999999997 0.172278 0.421316 1.0000\n N N23 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n N N24 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n N N25 1.0 0.1700599999999999 0.221778 0.39525600000000016 1.0000\n N N26 1.0 0.8299399999999998 0.778222 0.604744 1.0000\n N N27 1.0 0.32993999999999996 0.221778 0.10474400000000005 1.0000\n N N28 1.0 0.6700599999999998 0.778222 0.895256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn24N28Ru\n_chemical_formula_sum \"Li4 Mn24 N28 Ru1\"\n_cell_length_a 13.00233388\n_cell_length_b 5.65481\n_cell_length_c 7.95383811\n_cell_angle_alpha 90.0\n_cell_angle_beta 82.02367282\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250809 0.434566 0.588282 1.0000\n Li Li2 1.0 0.7491909999999997 0.5654340000000001 0.411718 1.0000\n Li Li3 1.0 0.24919100000000002 0.434566 0.911718 1.0000\n Li Li4 1.0 0.7508089999999998 0.5654340000000001 0.088282 1.0000\n Mn Mn1 1.0 0.4652999999999999 0.274134 0.56593 1.0000\n Mn Mn2 1.0 0.5347 0.725866 0.43407 1.0000\n Mn Mn3 1.0 0.0347 0.274134 0.93407 1.0000\n Mn Mn4 1.0 0.9653 0.725866 0.06593 1.0000\n Mn Mn5 1.0 0.561605 0.7925320000000001 0.749799 1.0000\n Mn Mn6 1.0 0.4383949999999998 0.207468 0.250201 1.0000\n Mn Mn7 1.0 0.938395 0.7925320000000001 0.750201 1.0000\n Mn Mn8 1.0 0.06160500000000001 0.207468 0.249799 1.0000\n Mn Mn9 1.0 0.6726399999999999 0.09423500000000001 0.964107 1.0000\n Mn Mn10 1.0 0.3273599999999998 0.9057650000000003 0.03589300000000002 1.0000\n Mn Mn11 1.0 0.8273599999999997 0.09423500000000001 0.535893 1.0000\n Mn Mn12 1.0 0.1726399999999999 0.9057650000000003 0.464107 1.0000\n Mn Mn13 1.0 0.24999999999999992 0.422802 0.25 1.0000\n Mn Mn14 1.0 0.7499999999999998 0.577198 0.75 1.0000\n Mn Mn15 1.0 0.24999999999999983 0.027816000000000004 0.75 1.0000\n Mn Mn16 1.0 0.7499999999999998 0.9721840000000002 0.25 1.0000\n Mn Mn17 1.0 0.4500049999999999 0.23801900000000006 0.9377040000000003 1.0000\n Mn Mn18 1.0 0.549995 0.761981 0.062296 1.0000\n Mn Mn19 1.0 0.04999499999999998 0.23801900000000006 0.562296 1.0000\n Mn Mn20 1.0 0.9500049999999998 0.761981 0.437704 1.0000\n Mn Mn21 1.0 0.644839 0.25282 0.617767 1.0000\n Mn Mn22 1.0 0.3551609999999999 0.74718 0.382233 1.0000\n Mn Mn23 1.0 0.8551609999999995 0.25282 0.8822330000000004 1.0000\n Mn Mn24 1.0 0.14483899999999994 0.74718 0.117767 1.0000\n N N1 1.0 0.557071 0.007986000000000002 0.590674 1.0000\n N N2 1.0 0.44292899999999996 0.9920140000000001 0.409326 1.0000\n N N3 1.0 0.9429289999999998 0.007986000000000002 0.9093260000000003 1.0000\n N N4 1.0 0.057070999999999976 0.9920140000000001 0.090674 1.0000\n N N5 1.0 0.04820899999999998 0.8780210000000002 0.593049 1.0000\n N N6 1.0 0.9517909999999997 0.12197900000000002 0.406951 1.0000\n N N7 1.0 0.45179099999999983 0.8780210000000002 0.9069510000000002 1.0000\n N N8 1.0 0.5482089999999998 0.12197900000000002 0.093049 1.0000\n N N9 1.0 0.7499999999999998 0.236148 0.75 1.0000\n N N10 1.0 0.24999999999999992 0.763852 0.25 1.0000\n N N11 1.0 0.07412 0.474056 0.11009200000000001 1.0000\n N N12 1.0 0.9258799999999997 0.525944 0.889908 1.0000\n N N13 1.0 0.4258799999999998 0.474056 0.389908 1.0000\n N N14 1.0 0.5741199999999999 0.525944 0.6100920000000003 1.0000\n N N15 1.0 0.361149 0.23863000000000006 0.73985 1.0000\n N N16 1.0 0.6388509999999997 0.76137 0.26015 1.0000\n N N17 1.0 0.13885099999999992 0.23863000000000006 0.76015 1.0000\n N N18 1.0 0.8611489999999998 0.76137 0.2398500000000001 1.0000\n N N19 1.0 0.22168599999999997 0.827722 0.921316 1.0000\n N N20 1.0 0.778314 0.172278 0.078684 1.0000\n N N21 1.0 0.278314 0.827722 0.578684 1.0000\n N N22 1.0 0.7216859999999997 0.172278 0.421316 1.0000\n N N23 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n N N24 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n N N25 1.0 0.1700599999999999 0.221778 0.39525600000000016 1.0000\n N N26 1.0 0.8299399999999998 0.778222 0.604744 1.0000\n N N27 1.0 0.32993999999999996 0.221778 0.10474400000000005 1.0000\n N N28 1.0 0.6700599999999998 0.778222 0.895256 1.0000\n Ru Ru1 1.0 0.30767989599999995 0.7540881679999999 0.8453773440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f5f7a39-1666-487c-bb38-d53192b15e50", "mp_id": "mp-1103827", "action_prompt": "Insert a Nd atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.41 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2N4F8\n_chemical_formula_sum \"Cu2 N4 F8\"\n_cell_length_a 6.85040463\n_cell_length_b 6.85040463\n_cell_length_c 5.730675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.56855975000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999997 0.4999999999999998 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.8488049999999999 0.151195 0.49999999999999994 1.0000\n N N2 1.0 0.348805 0.651195 0.0 1.0000\n N N3 1.0 0.15119499999999989 0.8488049999999999 0.49999999999999994 1.0000\n N N4 1.0 0.651195 0.3488049999999999 0.0 1.0000\n F F1 1.0 0.6449719999999999 0.35502799999999995 0.49999999999999994 1.0000\n F F2 1.0 0.144972 0.855028 0.0 1.0000\n F F3 1.0 0.3550279999999998 0.6449719999999999 0.49999999999999994 1.0000\n F F4 1.0 0.855028 0.144972 0.0 1.0000\n F F5 1.0 0.27608699999999997 0.27608699999999997 0.724132 1.0000\n F F6 1.0 0.7239129999999999 0.7239129999999999 0.275868 1.0000\n F F7 1.0 0.22391299999999995 0.22391299999999997 0.224132 1.0000\n F F8 1.0 0.7760869999999997 0.7760869999999999 0.7758680000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2N4F8Nd\n_chemical_formula_sum \"Cu2 N4 F8 Nd1\"\n_cell_length_a 6.85040463\n_cell_length_b 6.85040463\n_cell_length_c 5.730675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.56855975000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999997 0.4999999999999998 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.8488049999999999 0.151195 0.49999999999999994 1.0000\n N N2 1.0 0.348805 0.651195 0.0 1.0000\n N N3 1.0 0.15119499999999989 0.8488049999999999 0.49999999999999994 1.0000\n N N4 1.0 0.651195 0.3488049999999999 0.0 1.0000\n F F1 1.0 0.6449719999999999 0.35502799999999995 0.49999999999999994 1.0000\n F F2 1.0 0.144972 0.855028 0.0 1.0000\n F F3 1.0 0.3550279999999998 0.6449719999999999 0.49999999999999994 1.0000\n F F4 1.0 0.855028 0.144972 0.0 1.0000\n F F5 1.0 0.27608699999999997 0.27608699999999997 0.724132 1.0000\n F F6 1.0 0.7239129999999999 0.7239129999999999 0.275868 1.0000\n F F7 1.0 0.22391299999999995 0.22391299999999997 0.224132 1.0000\n F F8 1.0 0.7760869999999997 0.7760869999999999 0.7758680000000001 1.0000\n Nd Nd1 1.0 0.40750660699999997 0.24632389499999996 0.559754036 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83fdf21a-eb9c-4bd3-9e42-0288f2d4ddb4", "mp_id": "mp-1048365", "action_prompt": "Insert a Te atom in the line between atoms at indices 0 and 1, and the inserted atom must be 0.70 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Cu3O6\n_chemical_formula_sum \"Y2 Cu3 O6\"\n_cell_length_a 18.52778685\n_cell_length_b 6.30067658\n_cell_length_c 6.30067686\n_cell_angle_alpha 32.74254941000001\n_cell_angle_beta 31.96551137\n_cell_angle_gamma 31.96550588999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.487602 0.517885 0.517885 1.0000\n Y Y2 1.0 0.845731 0.482115 0.48211500000000007 1.0000\n Cu Cu1 1.0 0.999489 0.000615 0.000615 1.0000\n Cu Cu2 1.0 0.3338439999999999 0.999385 0.999385 1.0000\n Cu Cu3 1.0 0.666667 0.0 0.0 1.0000\n O O1 1.0 0.314385 0.8855679999999998 0.8855680000000002 1.0000\n O O2 1.0 0.6333850000000001 0.8950529999999999 0.895053 1.0000\n O O3 1.0 0.945818 0.9342900000000002 0.93429 1.0000\n O O4 1.0 0.018948000000000007 0.114432 0.114432 1.0000\n O O5 1.0 0.387516 0.06571 0.06571 1.0000\n O O6 1.0 0.699948 0.104947 0.104947 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Cu3O6Te\n_chemical_formula_sum \"Y2 Cu3 O6 Te1\"\n_cell_length_a 18.52778685\n_cell_length_b 6.30067658\n_cell_length_c 6.30067686\n_cell_angle_alpha 32.74254941000001\n_cell_angle_beta 31.96551137\n_cell_angle_gamma 31.96550588999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.487602 0.517885 0.517885 1.0000\n Y Y2 1.0 0.845731 0.482115 0.48211500000000007 1.0000\n Cu Cu1 1.0 0.999489 0.000615 0.000615 1.0000\n Cu Cu2 1.0 0.3338439999999999 0.999385 0.999385 1.0000\n Cu Cu3 1.0 0.666667 0.0 0.0 1.0000\n O O1 1.0 0.314385 0.8855679999999998 0.8855680000000002 1.0000\n O O2 1.0 0.6333850000000001 0.8950529999999999 0.895053 1.0000\n O O3 1.0 0.945818 0.9342900000000002 0.93429 1.0000\n O O4 1.0 0.018948000000000007 0.114432 0.114432 1.0000\n O O5 1.0 0.387516 0.06571 0.06571 1.0000\n O O6 1.0 0.699948 0.104947 0.104947 1.0000\n Te Te1 1.0 0.527712448 0.5138787600000001 0.5138787600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7c08935-af1c-413c-b09a-20d78f44b7c7", "mp_id": "mp-1188402", "action_prompt": "Insert a Md atom in the line between atoms at indices 11 and 13, and the inserted atom must be 2.27 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu3Mo2H2O10\n_chemical_formula_sum \"Cu3 Mo2 H2 O10\"\n_cell_length_a 5.86853367\n_cell_length_b 5.736943139999999\n_cell_length_c 7.85002799\n_cell_angle_alpha 103.47643980999999\n_cell_angle_beta 111.61979821\n_cell_angle_gamma 94.00059654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.24804600000000002 0.08530799999999997 0.138006 1.0000\n Cu Cu2 1.0 0.7519540000000002 0.9146919999999998 0.861994 1.0000\n Cu Cu3 1.0 6.148426562630183e-17 0.49999999999999983 0.0 1.0000\n Mo Mo1 1.0 0.6777400000000001 0.70749 0.30495799999999995 1.0000\n Mo Mo2 1.0 0.3222599999999999 0.2925099999999999 0.6950419999999997 1.0000\n H H1 1.0 0.947628 0.705675 0.6630419999999997 1.0000\n H H2 1.0 0.05237200000000003 0.294325 0.336958 1.0000\n O O1 1.0 0.7912590000000003 0.7340339999999999 0.570152 1.0000\n O O2 1.0 0.20874099999999995 0.2659659999999999 0.4298479999999999 1.0000\n O O3 1.0 0.928534 0.677486 0.232903 1.0000\n O O4 1.0 0.07146599999999993 0.32251399999999986 0.7670969999999998 1.0000\n O O5 1.0 0.5515950000000001 0.9728699999999998 0.261435 1.0000\n O O6 1.0 0.44840500000000005 0.027130000000000022 0.738565 1.0000\n O O7 1.0 0.442179 0.447357 0.177544 1.0000\n O O8 1.0 0.557821 0.5526429999999999 0.8224559999999997 1.0000\n O O9 1.0 0.9434590000000003 0.20719799999999997 0.057546999999999994 1.0000\n O O10 1.0 0.056541 0.792802 0.942453 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu3Mo2H2O10Md\n_chemical_formula_sum \"Cu3 Mo2 H2 O10 Md1\"\n_cell_length_a 5.86853367\n_cell_length_b 5.736943139999999\n_cell_length_c 7.85002799\n_cell_angle_alpha 103.47643980999999\n_cell_angle_beta 111.61979821\n_cell_angle_gamma 94.00059654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.24804600000000002 0.08530799999999997 0.138006 1.0000\n Cu Cu2 1.0 0.7519540000000002 0.9146919999999998 0.861994 1.0000\n Cu Cu3 1.0 6.148426562630183e-17 0.49999999999999983 0.0 1.0000\n Mo Mo1 1.0 0.6777400000000001 0.70749 0.30495799999999995 1.0000\n Mo Mo2 1.0 0.3222599999999999 0.2925099999999999 0.6950419999999997 1.0000\n H H1 1.0 0.947628 0.705675 0.6630419999999997 1.0000\n H H2 1.0 0.05237200000000003 0.294325 0.336958 1.0000\n O O1 1.0 0.7912590000000003 0.7340339999999999 0.570152 1.0000\n O O2 1.0 0.20874099999999995 0.2659659999999999 0.4298479999999999 1.0000\n O O3 1.0 0.928534 0.677486 0.232903 1.0000\n O O4 1.0 0.07146599999999993 0.32251399999999986 0.7670969999999998 1.0000\n O O5 1.0 0.5515950000000001 0.9728699999999998 0.261435 1.0000\n O O6 1.0 0.44840500000000005 0.027130000000000022 0.738565 1.0000\n O O7 1.0 0.442179 0.447357 0.177544 1.0000\n O O8 1.0 0.557821 0.5526429999999999 0.8224559999999997 1.0000\n O O9 1.0 0.9434590000000003 0.20719799999999997 0.057546999999999994 1.0000\n O O10 1.0 0.056541 0.792802 0.942453 1.0000\n Md Md1 1.0 0.465922272 0.561393321 0.195748347 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ba94693-3c3b-430a-9c65-717fb5fed42a", "mp_id": "mp-1212423", "action_prompt": "Insert a Ca atom in the line between atoms at indices 4 and 13, and the inserted atom must be 3.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho12In3Fe2\n_chemical_formula_sum \"Ho12 In3 Fe2\"\n_cell_length_a 8.42112116\n_cell_length_b 8.42112179\n_cell_length_c 8.42111934\n_cell_angle_alpha 110.11209296\n_cell_angle_beta 110.11212551\n_cell_angle_gamma 108.19690694\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.45429097 0.20597428 0.24831669 1.0000\n Ho Ho2 1.0 0.5457090299999999 0.7940257199999999 0.7516833099999998 1.0000\n Ho Ho3 1.0 0.95765859 0.20597427999999982 0.7516833099999998 1.0000\n Ho Ho4 1.0 0.20597427999999998 0.95765859 0.75168431 1.0000\n Ho Ho5 1.0 0.04234141000000015 0.79402572 0.24831669 1.0000\n Ho Ho6 1.0 0.7940257199999999 0.042341409999999996 0.24831568999999992 1.0000\n Ho Ho7 1.0 0.20597427999999998 0.4542899700000001 0.24831568999999992 1.0000\n Ho Ho8 1.0 0.79402572 0.5457100300000003 0.75168431 1.0000\n Ho Ho9 1.0 0.3064514499999998 0.30645144999999985 0.6129028999999997 1.0000\n Ho Ho10 1.0 0.6935485499999998 0.6935485500000004 0.3870971 1.0000\n Ho Ho11 1.0 0.30645144999999996 0.6935485500000004 0.0 1.0000\n Ho Ho12 1.0 0.6935485499999997 0.30645145 0.0 1.0000\n In In1 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n In In2 1.0 2.6367582262054913e-17 0.49999999999999994 0.4999999999999998 1.0000\n In In3 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.38420795999999996 0.38420796 0.0 1.0000\n Fe Fe2 1.0 0.61579204 0.61579204 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho12In3Fe2Ca\n_chemical_formula_sum \"Ho12 In3 Fe2 Ca1\"\n_cell_length_a 8.42112116\n_cell_length_b 8.42112179\n_cell_length_c 8.42111934\n_cell_angle_alpha 110.11209296\n_cell_angle_beta 110.11212551\n_cell_angle_gamma 108.19690694\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.45429097 0.20597428 0.24831669 1.0000\n Ho Ho2 1.0 0.5457090299999999 0.7940257199999999 0.7516833099999998 1.0000\n Ho Ho3 1.0 0.95765859 0.20597427999999982 0.7516833099999998 1.0000\n Ho Ho4 1.0 0.20597427999999998 0.95765859 0.75168431 1.0000\n Ho Ho5 1.0 0.04234141000000015 0.79402572 0.24831669 1.0000\n Ho Ho6 1.0 0.7940257199999999 0.042341409999999996 0.24831568999999992 1.0000\n Ho Ho7 1.0 0.20597427999999998 0.4542899700000001 0.24831568999999992 1.0000\n Ho Ho8 1.0 0.79402572 0.5457100300000003 0.75168431 1.0000\n Ho Ho9 1.0 0.3064514499999998 0.30645144999999985 0.6129028999999997 1.0000\n Ho Ho10 1.0 0.6935485499999998 0.6935485500000004 0.3870971 1.0000\n Ho Ho11 1.0 0.30645144999999996 0.6935485500000004 0.0 1.0000\n Ho Ho12 1.0 0.6935485499999997 0.30645145 0.0 1.0000\n In In1 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n In In2 1.0 2.6367582262054913e-17 0.49999999999999994 0.4999999999999998 1.0000\n In In3 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.38420795999999996 0.38420796 0.0 1.0000\n Fe Fe2 1.0 0.61579204 0.61579204 0.0 1.0000\n Ca Ca1 1.0 0.005631407530000017 0.5391054207599999 0.4665261197699998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2166d83b-380a-4385-a17e-763f6f86a5ee", "mp_id": "mp-1644899", "action_prompt": "Insert a Fm atom in the line between atoms at indices 28 and 35, and the inserted atom must be 5.66 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4C8O24\n_chemical_formula_sum \"Li6 V4 C8 O24\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4C8O24Fm\n_chemical_formula_sum \"Li6 V4 C8 O24 Fm1\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n Fm Fm1 1.0 0.46017026000000016 0.5836535979999997 0.6713976959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0726274c-e8b0-4abb-9ac9-b39c9ab52757", "mp_id": "mp-1188929", "action_prompt": "Insert a Fm atom in the line between atoms at indices 9 and 4, and the inserted atom must be 4.84 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Nb6S12\n_chemical_formula_sum \"Ti2 Nb6 S12\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Nb6S12Fm\n_chemical_formula_sum \"Ti2 Nb6 S12 Fm1\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n Fm Fm1 1.0 0.46627210200000013 0.7992391580000001 0.7481907499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3269e6f-1686-4110-88ce-97e69c747dcc", "mp_id": "mp-752456", "action_prompt": "Insert a Mn atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.50 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4O2F6\n_chemical_formula_sum \"Fe4 O2 F6\"\n_cell_length_a 3.105808\n_cell_length_b 4.851217\n_cell_length_c 9.688965\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999983 0.532006 0.362006 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.47670199999999996 0.8701840000000001 1.0000\n Fe Fe3 1.0 0.0 0.032006 0.637994 1.0000\n Fe Fe4 1.0 0.0 0.9767019999999998 0.129816 1.0000\n O O1 1.0 0.0 0.691538 0.284274 1.0000\n O O2 1.0 0.49999999999999983 0.191538 0.7157260000000001 1.0000\n F F1 1.0 0.0 0.702148 0.7675980000000001 1.0000\n F F2 1.0 0.49999999999999983 0.803549 0.528562 1.0000\n F F3 1.0 0.49999999999999983 0.794058 0.020026 1.0000\n F F4 1.0 0.49999999999999983 0.202148 0.23240200000000003 1.0000\n F F5 1.0 0.0 0.294058 0.9799740000000002 1.0000\n F F6 1.0 0.0 0.303549 0.471438 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4O2F6Mn\n_chemical_formula_sum \"Fe4 O2 F6 Mn1\"\n_cell_length_a 3.105808\n_cell_length_b 4.851217\n_cell_length_c 9.688965\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999983 0.532006 0.362006 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.47670199999999996 0.8701840000000001 1.0000\n Fe Fe3 1.0 0.0 0.032006 0.637994 1.0000\n Fe Fe4 1.0 0.0 0.9767019999999998 0.129816 1.0000\n O O1 1.0 0.0 0.691538 0.284274 1.0000\n O O2 1.0 0.49999999999999983 0.191538 0.7157260000000001 1.0000\n F F1 1.0 0.0 0.702148 0.7675980000000001 1.0000\n F F2 1.0 0.49999999999999983 0.803549 0.528562 1.0000\n F F3 1.0 0.49999999999999983 0.794058 0.020026 1.0000\n F F4 1.0 0.49999999999999983 0.202148 0.23240200000000003 1.0000\n F F5 1.0 0.0 0.294058 0.9799740000000002 1.0000\n F F6 1.0 0.0 0.303549 0.471438 1.0000\n Mn Mn1 1.0 0.49999999999999983 0.54308816 0.110073424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ab38d78-b922-4ecf-8ea2-f013ae69937c", "mp_id": "mp-573815", "action_prompt": "Insert a At atom in the line between atoms at indices 5 and 3, and the inserted atom must be 0.67 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re6I18\n_chemical_formula_sum \"Re6 I18\"\n_cell_length_a 9.08663881\n_cell_length_b 9.82904721\n_cell_length_c 11.38253715\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.68012977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.8418631599999999 0.65101857 0.75 1.0000\n Re Re2 1.0 0.8378671 0.86389422 0.8593486199999999 1.0000\n Re Re3 1.0 0.1621329 0.13610578 0.35934862 1.0000\n Re Re4 1.0 0.1621329 0.13610578 0.14065138 1.0000\n Re Re5 1.0 0.8378671 0.86389422 0.64065138 1.0000\n Re Re6 1.0 0.15813684 0.34898143 0.25 1.0000\n I I1 1.0 0.45965675999999994 0.19331224 0.41109681 1.0000\n I I2 1.0 0.85004142 0.0161146 0.41023445 1.0000\n I I3 1.0 0.8823663199999999 0.37907041 0.25 1.0000\n I I4 1.0 0.84353653 0.63032309 0.99256675 1.0000\n I I5 1.0 0.43156738999999994 0.53855407 0.25 1.0000\n I I6 1.0 0.14995858 0.9838854 0.58976555 1.0000\n I I7 1.0 0.84310003 0.11574826 0.75 1.0000\n I I8 1.0 0.15646347 0.36967691 0.007433249999999999 1.0000\n I I9 1.0 0.15689996999999997 0.8842517399999998 0.25 1.0000\n I I10 1.0 0.56843261 0.46144593 0.75 1.0000\n I I11 1.0 0.15646347 0.36967691 0.49256675 1.0000\n I I12 1.0 0.54034324 0.80668776 0.58890319 1.0000\n I I13 1.0 0.45965675999999994 0.19331224 0.08890319 1.0000\n I I14 1.0 0.85004142 0.0161146 0.08976554999999999 1.0000\n I I15 1.0 0.14995858 0.9838854 0.9102344499999999 1.0000\n I I16 1.0 0.84353653 0.63032309 0.50743325 1.0000\n I I17 1.0 0.54034324 0.80668776 0.91109681 1.0000\n I I18 1.0 0.11763368000000003 0.62092959 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re6I18At\n_chemical_formula_sum \"Re6 I18 At1\"\n_cell_length_a 9.08663881\n_cell_length_b 9.82904721\n_cell_length_c 11.38253715\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.68012977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.8418631599999999 0.65101857 0.75 1.0000\n Re Re2 1.0 0.8378671 0.86389422 0.8593486199999999 1.0000\n Re Re3 1.0 0.1621329 0.13610578 0.35934862 1.0000\n Re Re4 1.0 0.1621329 0.13610578 0.14065138 1.0000\n Re Re5 1.0 0.8378671 0.86389422 0.64065138 1.0000\n Re Re6 1.0 0.15813684 0.34898143 0.25 1.0000\n I I1 1.0 0.45965675999999994 0.19331224 0.41109681 1.0000\n I I2 1.0 0.85004142 0.0161146 0.41023445 1.0000\n I I3 1.0 0.8823663199999999 0.37907041 0.25 1.0000\n I I4 1.0 0.84353653 0.63032309 0.99256675 1.0000\n I I5 1.0 0.43156738999999994 0.53855407 0.25 1.0000\n I I6 1.0 0.14995858 0.9838854 0.58976555 1.0000\n I I7 1.0 0.84310003 0.11574826 0.75 1.0000\n I I8 1.0 0.15646347 0.36967691 0.007433249999999999 1.0000\n I I9 1.0 0.15689996999999997 0.8842517399999998 0.25 1.0000\n I I10 1.0 0.56843261 0.46144593 0.75 1.0000\n I I11 1.0 0.15646347 0.36967691 0.49256675 1.0000\n I I12 1.0 0.54034324 0.80668776 0.58890319 1.0000\n I I13 1.0 0.45965675999999994 0.19331224 0.08890319 1.0000\n I I14 1.0 0.85004142 0.0161146 0.08976554999999999 1.0000\n I I15 1.0 0.14995858 0.9838854 0.9102344499999999 1.0000\n I I16 1.0 0.84353653 0.63032309 0.50743325 1.0000\n I I17 1.0 0.54034324 0.80668776 0.91109681 1.0000\n I I18 1.0 0.11763368000000003 0.62092959 0.75 1.0000\n At At1 1.0 0.15923575650000002 0.29044062625 0.2199291295 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74d4db3e-1fdf-4145-8cd6-b33a7c7d02ca", "mp_id": "mp-568136", "action_prompt": "Insert a F atom in the line between atoms at indices 11 and 9, and the inserted atom must be 6.00 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6V6Br18\n_chemical_formula_sum \"Rb6 V6 Br18\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6V6Br18F\n_chemical_formula_sum \"Rb6 V6 Br18 F1\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n F F1 1.0 0.08466682120000003 0.91533270434 0.3798558425000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac0e6b52-1b8b-44f1-bcbf-172ac6775a75", "mp_id": "mp-1217691", "action_prompt": "Insert a Xe atom in the line between atoms at indices 8 and 6, and the inserted atom must be 0.43 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb3DyAl8\n_chemical_formula_sum \"Tb3 Dy1 Al8\"\n_cell_length_a 9.61162833\n_cell_length_b 9.61162833\n_cell_length_c 9.61162834\n_cell_angle_alpha 33.54500062\n_cell_angle_beta 33.54500062\n_cell_angle_gamma 33.545002190000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.18756883999999993 0.18756884000000001 0.18756884 1.0000\n Tb Tb2 1.0 0.8124171400000004 0.8124171399999998 0.81241714 1.0000\n Tb Tb3 1.0 0.31243403000000036 0.31243402999999986 0.31243403 1.0000\n Dy Dy1 1.0 0.6875658600000001 0.68756586 0.68756586 1.0000\n Al Al1 1.0 2.5350000000000016e-05 2.5349999999999993e-05 2.535e-05 1.0000\n Al Al2 1.0 0.4999829300000001 0.4999829299999999 0.49998293 1.0000\n Al Al3 1.0 0.7498888799999999 0.24993072999999996 0.24993073 1.0000\n Al Al4 1.0 0.25018371999999994 0.7500354000000001 0.7500354 1.0000\n Al Al5 1.0 0.24993073000000002 0.7498888800000001 0.24993073 1.0000\n Al Al6 1.0 0.7500354000000001 0.25018372 0.7500354 1.0000\n Al Al7 1.0 0.2499307300000001 0.24993073000000002 0.7498888799999999 1.0000\n Al Al8 1.0 0.7500354000000002 0.7500354 0.25018372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb3DyAl8Xe\n_chemical_formula_sum \"Tb3 Dy1 Al8 Xe1\"\n_cell_length_a 9.61162833\n_cell_length_b 9.61162833\n_cell_length_c 9.61162834\n_cell_angle_alpha 33.54500062\n_cell_angle_beta 33.54500062\n_cell_angle_gamma 33.545002190000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.18756883999999993 0.18756884000000001 0.18756884 1.0000\n Tb Tb2 1.0 0.8124171400000004 0.8124171399999998 0.81241714 1.0000\n Tb Tb3 1.0 0.31243403000000036 0.31243402999999986 0.31243403 1.0000\n Dy Dy1 1.0 0.6875658600000001 0.68756586 0.68756586 1.0000\n Al Al1 1.0 2.5350000000000016e-05 2.5349999999999993e-05 2.535e-05 1.0000\n Al Al2 1.0 0.4999829300000001 0.4999829299999999 0.49998293 1.0000\n Al Al3 1.0 0.7498888799999999 0.24993072999999996 0.24993073 1.0000\n Al Al4 1.0 0.25018371999999994 0.7500354000000001 0.7500354 1.0000\n Al Al5 1.0 0.24993073000000002 0.7498888800000001 0.24993073 1.0000\n Al Al6 1.0 0.7500354000000001 0.25018372 0.7500354 1.0000\n Al Al7 1.0 0.2499307300000001 0.24993073000000002 0.7498888799999999 1.0000\n Al Al8 1.0 0.7500354000000002 0.7500354 0.25018372 1.0000\n Xe Xe1 1.0 0.32692428510000004 0.6728953248999999 0.24993073 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50086a89-ecad-4fb4-9499-fd308270fd25", "mp_id": "mp-1226415", "action_prompt": "Insert a Cd atom in the line between atoms at indices 14 and 18, and the inserted atom must be 2.26 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Mo4O19\n_chemical_formula_sum \"Co4 Mo4 O19\"\n_cell_length_a 6.872225\n_cell_length_b 6.94423398\n_cell_length_c 9.42774129\n_cell_angle_alpha 76.97480465\n_cell_angle_beta 81.31897182\n_cell_angle_gamma 74.9666926\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.8329399999999999 0.350477 0.307024 1.0000\n Co Co2 1.0 0.165617 0.6482529999999999 0.693072 1.0000\n Co Co3 1.0 0.8039240000000002 0.167827 0.031841 1.0000\n Co Co4 1.0 0.19983899999999993 0.828521 0.967005 1.0000\n Mo Mo1 1.0 0.757749 0.70193 0.945683 1.0000\n Mo Mo2 1.0 0.24276200000000003 0.29751 0.054428 1.0000\n Mo Mo3 1.0 0.9890530000000001 0.805928 0.320164 1.0000\n Mo Mo4 1.0 0.011328999999999995 0.19388000000000005 0.678851 1.0000\n O O1 1.0 0.8745900000000001 0.6828650000000002 0.764208 1.0000\n O O2 1.0 0.125015 0.3164739999999999 0.235674 1.0000\n O O3 1.0 0.07670499999999993 0.7767710000000001 0.49227799999999994 1.0000\n O O4 1.0 0.921446 0.22358100000000003 0.507566 1.0000\n O O5 1.0 0.20470200000000005 0.7495919999999998 0.192636 1.0000\n O O6 1.0 0.795778 0.25 0.80663 1.0000\n O O7 1.0 0.7950490000000003 0.45393199999999995 0.069366 1.0000\n O O8 1.0 0.20379000000000005 0.545574 0.930743 1.0000\n O O9 1.0 0.836851 0.628978 0.328044 1.0000\n O O10 1.0 0.163259 0.370953 0.672058 1.0000\n O O11 1.0 0.854797 0.077153 0.252773 1.0000\n O O12 1.0 0.14592200000000002 0.923456 0.746822 1.0000\n O O13 1.0 0.873348 0.865582 0.014748 1.0000\n O O14 1.0 0.128329 0.13259599999999996 0.985333 1.0000\n O O15 1.0 0.5926180000000001 0.38340999999999986 0.352804 1.0000\n O O16 1.0 0.40575799999999995 0.615254 0.647069 1.0000\n O O17 1.0 0.49751900000000004 0.81096 0.937524 1.0000\n O O18 1.0 0.503549 0.19206 0.062257 1.0000\n O O19 1.0 0.454762 0.020480999999999992 0.460398 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Mo4O19Cd\n_chemical_formula_sum \"Co4 Mo4 O19 Cd1\"\n_cell_length_a 6.872225\n_cell_length_b 6.94423398\n_cell_length_c 9.42774129\n_cell_angle_alpha 76.97480465\n_cell_angle_beta 81.31897182\n_cell_angle_gamma 74.9666926\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.8329399999999999 0.350477 0.307024 1.0000\n Co Co2 1.0 0.165617 0.6482529999999999 0.693072 1.0000\n Co Co3 1.0 0.8039240000000002 0.167827 0.031841 1.0000\n Co Co4 1.0 0.19983899999999993 0.828521 0.967005 1.0000\n Mo Mo1 1.0 0.757749 0.70193 0.945683 1.0000\n Mo Mo2 1.0 0.24276200000000003 0.29751 0.054428 1.0000\n Mo Mo3 1.0 0.9890530000000001 0.805928 0.320164 1.0000\n Mo Mo4 1.0 0.011328999999999995 0.19388000000000005 0.678851 1.0000\n O O1 1.0 0.8745900000000001 0.6828650000000002 0.764208 1.0000\n O O2 1.0 0.125015 0.3164739999999999 0.235674 1.0000\n O O3 1.0 0.07670499999999993 0.7767710000000001 0.49227799999999994 1.0000\n O O4 1.0 0.921446 0.22358100000000003 0.507566 1.0000\n O O5 1.0 0.20470200000000005 0.7495919999999998 0.192636 1.0000\n O O6 1.0 0.795778 0.25 0.80663 1.0000\n O O7 1.0 0.7950490000000003 0.45393199999999995 0.069366 1.0000\n O O8 1.0 0.20379000000000005 0.545574 0.930743 1.0000\n O O9 1.0 0.836851 0.628978 0.328044 1.0000\n O O10 1.0 0.163259 0.370953 0.672058 1.0000\n O O11 1.0 0.854797 0.077153 0.252773 1.0000\n O O12 1.0 0.14592200000000002 0.923456 0.746822 1.0000\n O O13 1.0 0.873348 0.865582 0.014748 1.0000\n O O14 1.0 0.128329 0.13259599999999996 0.985333 1.0000\n O O15 1.0 0.5926180000000001 0.38340999999999986 0.352804 1.0000\n O O16 1.0 0.40575799999999995 0.615254 0.647069 1.0000\n O O17 1.0 0.49751900000000004 0.81096 0.937524 1.0000\n O O18 1.0 0.503549 0.19206 0.062257 1.0000\n O O19 1.0 0.454762 0.020480999999999992 0.460398 1.0000\n Cd Cd1 1.0 0.8440423599999999 0.14497322000000004 0.21975974000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccb950a8-7ef8-433c-9d50-d099f201b2e0", "mp_id": "mp-1336298", "action_prompt": "Insert a Pr atom in the line between atoms at indices 27 and 41, and the inserted atom must be 14.55 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Hg20Se32\n_chemical_formula_sum \"Al8 Hg20 Se32\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Hg20Se32Pr\n_chemical_formula_sum \"Al8 Hg20 Se32 Pr1\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n Pr Pr1 1.0 0.9791711420000001 0.31024421700000004 0.6062008640000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb11d8bc-52e7-457f-ada3-e53b8dc0ef7a", "mp_id": "mp-759254", "action_prompt": "Insert a Cd atom in the line between atoms at indices 58 and 56, and the inserted atom must be 2.41 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi8P14O48\n_chemical_formula_sum \"Li2 Bi8 P14 O48\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi8P14O48Cd\n_chemical_formula_sum \"Li2 Bi8 P14 O48 Cd1\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n Cd Cd1 1.0 0.7276768099999998 0.646756735 0.4184562699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d553c75-721a-436b-9a55-b7cc40c5e132", "mp_id": "mp-1643079", "action_prompt": "Insert a Re atom in the line between atoms at indices 15 and 19, and the inserted atom must be 0.81 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4O8F4\n_chemical_formula_sum \"Li8 Mn4 O8 F4\"\n_cell_length_a 4.606584\n_cell_length_b 5.690833\n_cell_length_c 8.710385\n_cell_angle_alpha 90.00049817\n_cell_angle_beta 89.99997441\n_cell_angle_gamma 89.99995499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.739618 0.125807 0.427033 1.0000\n Li Li2 1.0 0.73971 0.125775 0.073061 1.0000\n Li Li3 1.0 0.23962200000000003 0.3741899999999999 0.572971 1.0000\n Li Li4 1.0 0.239712 0.374229 0.926944 1.0000\n Li Li5 1.0 0.760296 0.6257919999999999 0.073039 1.0000\n Li Li6 1.0 0.760396 0.6257969999999999 0.42701 1.0000\n Li Li7 1.0 0.260399 0.87421 0.572984 1.0000\n Li Li8 1.0 0.260317 0.8742039999999998 0.926957 1.0000\n Mn Mn1 1.0 0.250858 0.37581799999999993 0.250067 1.0000\n Mn Mn2 1.0 0.24907699999999997 0.8758359999999998 0.250044 1.0000\n Mn Mn3 1.0 0.750855 0.124194 0.749903 1.0000\n Mn Mn4 1.0 0.749117 0.624168 0.74998 1.0000\n O O1 1.0 0.254956 0.126165 0.097821 1.0000\n O O2 1.0 0.254986 0.126179 0.402197 1.0000\n O O3 1.0 0.754967 0.37383999999999995 0.902184 1.0000\n O O4 1.0 0.754999 0.373801 0.597802 1.0000\n O O5 1.0 0.245029 0.6261309999999999 0.09784300000000001 1.0000\n O O6 1.0 0.24500700000000003 0.6261119999999999 0.402159 1.0000\n O O7 1.0 0.745047 0.8738779999999999 0.597852 1.0000\n O O8 1.0 0.74506 0.873834 0.902147 1.0000\n F F1 1.0 0.250141 0.123696 0.749977 1.0000\n F F2 1.0 0.750128 0.376317 0.250031 1.0000\n F F3 1.0 0.249857 0.623736 0.749954 1.0000\n F F4 1.0 0.749846 0.8762929999999999 0.250038 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4O8F4Re\n_chemical_formula_sum \"Li8 Mn4 O8 F4 Re1\"\n_cell_length_a 4.606584\n_cell_length_b 5.690833\n_cell_length_c 8.710385\n_cell_angle_alpha 90.00049817\n_cell_angle_beta 89.99997441\n_cell_angle_gamma 89.99995499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.739618 0.125807 0.427033 1.0000\n Li Li2 1.0 0.73971 0.125775 0.073061 1.0000\n Li Li3 1.0 0.23962200000000003 0.3741899999999999 0.572971 1.0000\n Li Li4 1.0 0.239712 0.374229 0.926944 1.0000\n Li Li5 1.0 0.760296 0.6257919999999999 0.073039 1.0000\n Li Li6 1.0 0.760396 0.6257969999999999 0.42701 1.0000\n Li Li7 1.0 0.260399 0.87421 0.572984 1.0000\n Li Li8 1.0 0.260317 0.8742039999999998 0.926957 1.0000\n Mn Mn1 1.0 0.250858 0.37581799999999993 0.250067 1.0000\n Mn Mn2 1.0 0.24907699999999997 0.8758359999999998 0.250044 1.0000\n Mn Mn3 1.0 0.750855 0.124194 0.749903 1.0000\n Mn Mn4 1.0 0.749117 0.624168 0.74998 1.0000\n O O1 1.0 0.254956 0.126165 0.097821 1.0000\n O O2 1.0 0.254986 0.126179 0.402197 1.0000\n O O3 1.0 0.754967 0.37383999999999995 0.902184 1.0000\n O O4 1.0 0.754999 0.373801 0.597802 1.0000\n O O5 1.0 0.245029 0.6261309999999999 0.09784300000000001 1.0000\n O O6 1.0 0.24500700000000003 0.6261119999999999 0.402159 1.0000\n O O7 1.0 0.745047 0.8738779999999999 0.597852 1.0000\n O O8 1.0 0.74506 0.873834 0.902147 1.0000\n F F1 1.0 0.250141 0.123696 0.749977 1.0000\n F F2 1.0 0.750128 0.376317 0.250031 1.0000\n F F3 1.0 0.249857 0.623736 0.749954 1.0000\n F F4 1.0 0.749846 0.8762929999999999 0.250038 1.0000\n Re Re1 1.0 0.752931688 0.47780786399999997 0.66110576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d527c808-f6bd-4b1d-9695-923603fb834f", "mp_id": "mp-779298", "action_prompt": "Insert a Al atom in the line between atoms at indices 13 and 22, and the inserted atom must be 1.07 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8O13F3\n_chemical_formula_sum \"Mn8 O13 F3\"\n_cell_length_a 4.495611\n_cell_length_b 4.97141401\n_cell_length_c 11.0541015\n_cell_angle_alpha 89.55388368000001\n_cell_angle_beta 87.76097084999999\n_cell_angle_gamma 89.41852835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.01768899999999999 0.24689200000000003 0.43344500000000014 1.0000\n Mn Mn2 1.0 0.011968 0.7441400000000001 0.08352400000000001 1.0000\n Mn Mn3 1.0 0.981734 0.751449 0.5654090000000002 1.0000\n Mn Mn4 1.0 0.009514000000000003 0.26548 0.926 1.0000\n Mn Mn5 1.0 0.49739700000000003 0.746223 0.826526 1.0000\n Mn Mn6 1.0 0.510514 0.235182 0.677682 1.0000\n Mn Mn7 1.0 0.491201 0.244627 0.16743200000000003 1.0000\n Mn Mn8 1.0 0.493588 0.762943 0.324769 1.0000\n O O1 1.0 0.22828599999999996 0.077396 0.05437 1.0000\n O O2 1.0 0.233047 0.579504 0.4439350000000001 1.0000\n O O3 1.0 0.22842600000000002 0.070365 0.55575 1.0000\n O O4 1.0 0.22618399999999994 0.58265 0.9442070000000002 1.0000\n O O5 1.0 0.276137 0.578374 0.19514400000000004 1.0000\n O O6 1.0 0.269076 0.086209 0.30725600000000003 1.0000\n O O7 1.0 0.263662 0.079019 0.805541 1.0000\n O O8 1.0 0.732634 0.9233680000000001 0.194678 1.0000\n O O9 1.0 0.7302560000000001 0.9125670000000001 0.692218 1.0000\n O O10 1.0 0.725221 0.416063 0.8048230000000001 1.0000\n O O11 1.0 0.7737980000000001 0.9281330000000001 0.443822 1.0000\n O O12 1.0 0.770274 0.427452 0.056421 1.0000\n O O13 1.0 0.7622460000000002 0.41955400000000004 0.554409 1.0000\n F F1 1.0 0.24810500000000002 0.5674230000000001 0.6837970000000001 1.0000\n F F2 1.0 0.745584 0.421478 0.3114120000000001 1.0000\n F F3 1.0 0.773462 0.9335050000000001 0.947432 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8O13F3Al\n_chemical_formula_sum \"Mn8 O13 F3 Al1\"\n_cell_length_a 4.495611\n_cell_length_b 4.97141401\n_cell_length_c 11.0541015\n_cell_angle_alpha 89.55388368000001\n_cell_angle_beta 87.76097084999999\n_cell_angle_gamma 89.41852835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.01768899999999999 0.24689200000000003 0.43344500000000014 1.0000\n Mn Mn2 1.0 0.011968 0.7441400000000001 0.08352400000000001 1.0000\n Mn Mn3 1.0 0.981734 0.751449 0.5654090000000002 1.0000\n Mn Mn4 1.0 0.009514000000000003 0.26548 0.926 1.0000\n Mn Mn5 1.0 0.49739700000000003 0.746223 0.826526 1.0000\n Mn Mn6 1.0 0.510514 0.235182 0.677682 1.0000\n Mn Mn7 1.0 0.491201 0.244627 0.16743200000000003 1.0000\n Mn Mn8 1.0 0.493588 0.762943 0.324769 1.0000\n O O1 1.0 0.22828599999999996 0.077396 0.05437 1.0000\n O O2 1.0 0.233047 0.579504 0.4439350000000001 1.0000\n O O3 1.0 0.22842600000000002 0.070365 0.55575 1.0000\n O O4 1.0 0.22618399999999994 0.58265 0.9442070000000002 1.0000\n O O5 1.0 0.276137 0.578374 0.19514400000000004 1.0000\n O O6 1.0 0.269076 0.086209 0.30725600000000003 1.0000\n O O7 1.0 0.263662 0.079019 0.805541 1.0000\n O O8 1.0 0.732634 0.9233680000000001 0.194678 1.0000\n O O9 1.0 0.7302560000000001 0.9125670000000001 0.692218 1.0000\n O O10 1.0 0.725221 0.416063 0.8048230000000001 1.0000\n O O11 1.0 0.7737980000000001 0.9281330000000001 0.443822 1.0000\n O O12 1.0 0.770274 0.427452 0.056421 1.0000\n O O13 1.0 0.7622460000000002 0.41955400000000004 0.554409 1.0000\n F F1 1.0 0.24810500000000002 0.5674230000000001 0.6837970000000001 1.0000\n F F2 1.0 0.745584 0.421478 0.3114120000000001 1.0000\n F F3 1.0 0.773462 0.9335050000000001 0.947432 1.0000\n Al Al1 1.0 0.45586713599999995 0.21763444799999998 0.30888515200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f447148-a22b-453a-a3ea-41a9e9bb5a47", "mp_id": "mp-1200095", "action_prompt": "Insert a Bh atom in the line between atoms at indices 46 and 6, and the inserted atom must be 5.22 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Np4P8O32\n_chemical_formula_sum \"Sr4 Np4 P8 O32\"\n_cell_length_a 6.97722498\n_cell_length_b 6.97722498\n_cell_length_c 13.390688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.23259073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.26894599999999996 0.768946 0.7500000000000001 1.0000\n Sr Sr2 1.0 0.231054 0.7310540000000002 0.25 1.0000\n Sr Sr3 1.0 0.7310539999999996 0.23105400000000006 0.25 1.0000\n Sr Sr4 1.0 0.7689459999999998 0.268946 0.7500000000000001 1.0000\n Np Np1 1.0 0.22818899999999992 0.228189 0.591202 1.0000\n Np Np2 1.0 0.7718109999999997 0.771811 0.408798 1.0000\n Np Np3 1.0 0.271811 0.271811 0.09120200000000003 1.0000\n Np Np4 1.0 0.7281889999999998 0.728189 0.908798 1.0000\n P P1 1.0 0.3201769999999998 0.32017700000000004 0.817197 1.0000\n P P2 1.0 0.679823 0.679823 0.18280300000000002 1.0000\n P P3 1.0 0.179823 0.179823 0.3171970000000001 1.0000\n P P4 1.0 0.8201769999999999 0.8201770000000003 0.682803 1.0000\n P P5 1.0 0.227166 0.772834 0.0 1.0000\n P P6 1.0 0.7271659999999998 0.272834 0.49999999999999994 1.0000\n P P7 1.0 0.7728339999999998 0.227166 0.0 1.0000\n P P8 1.0 0.272834 0.727166 0.49999999999999994 1.0000\n O O1 1.0 0.3788909999999998 0.146999 0.75759 1.0000\n O O2 1.0 0.853001 0.6211090000000002 0.24241 1.0000\n O O3 1.0 0.353001 0.12110900000000001 0.25759 1.0000\n O O4 1.0 0.8788909999999996 0.6469990000000002 0.7424100000000001 1.0000\n O O5 1.0 0.6211089999999999 0.853001 0.24241 1.0000\n O O6 1.0 0.146999 0.3788910000000001 0.75759 1.0000\n O O7 1.0 0.646999 0.878891 0.7424100000000001 1.0000\n O O8 1.0 0.12110899999999998 0.35300100000000006 0.25759 1.0000\n O O9 1.0 0.266056 0.266056 0.9265360000000002 1.0000\n O O10 1.0 0.733944 0.7339440000000003 0.073464 1.0000\n O O11 1.0 0.23394399999999993 0.233944 0.426536 1.0000\n O O12 1.0 0.7660559999999996 0.766056 0.573464 1.0000\n O O13 1.0 0.49175199999999997 0.491752 0.81234 1.0000\n O O14 1.0 0.508248 0.508248 0.18766 1.0000\n O O15 1.0 0.008248 0.008248 0.31234 1.0000\n O O16 1.0 0.9917519999999996 0.991752 0.68766 1.0000\n O O17 1.0 0.22620099999999999 0.939788 0.076904 1.0000\n O O18 1.0 0.06021199999999996 0.773799 0.9230960000000004 1.0000\n O O19 1.0 0.560212 0.273799 0.576904 1.0000\n O O20 1.0 0.7262009999999998 0.43978800000000007 0.4230960000000001 1.0000\n O O21 1.0 0.7737989999999997 0.060212 0.9230960000000004 1.0000\n O O22 1.0 0.9397879999999998 0.226201 0.076904 1.0000\n O O23 1.0 0.439788 0.726201 0.4230960000000001 1.0000\n O O24 1.0 0.273799 0.560212 0.576904 1.0000\n O O25 1.0 0.41407199999999994 0.7939250000000001 0.935669 1.0000\n O O26 1.0 0.206075 0.585928 0.06433100000000001 1.0000\n O O27 1.0 0.706075 0.085928 0.435669 1.0000\n O O28 1.0 0.914072 0.293925 0.564331 1.0000\n O O29 1.0 0.585928 0.206075 0.06433100000000001 1.0000\n O O30 1.0 0.793925 0.414072 0.935669 1.0000\n O O31 1.0 0.293925 0.914072 0.564331 1.0000\n O O32 1.0 0.08592799999999996 0.706075 0.435669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Np4P8O32Bh\n_chemical_formula_sum \"Sr4 Np4 P8 O32 Bh1\"\n_cell_length_a 6.97722498\n_cell_length_b 6.97722498\n_cell_length_c 13.390688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.23259073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.26894599999999996 0.768946 0.7500000000000001 1.0000\n Sr Sr2 1.0 0.231054 0.7310540000000002 0.25 1.0000\n Sr Sr3 1.0 0.7310539999999996 0.23105400000000006 0.25 1.0000\n Sr Sr4 1.0 0.7689459999999998 0.268946 0.7500000000000001 1.0000\n Np Np1 1.0 0.22818899999999992 0.228189 0.591202 1.0000\n Np Np2 1.0 0.7718109999999997 0.771811 0.408798 1.0000\n Np Np3 1.0 0.271811 0.271811 0.09120200000000003 1.0000\n Np Np4 1.0 0.7281889999999998 0.728189 0.908798 1.0000\n P P1 1.0 0.3201769999999998 0.32017700000000004 0.817197 1.0000\n P P2 1.0 0.679823 0.679823 0.18280300000000002 1.0000\n P P3 1.0 0.179823 0.179823 0.3171970000000001 1.0000\n P P4 1.0 0.8201769999999999 0.8201770000000003 0.682803 1.0000\n P P5 1.0 0.227166 0.772834 0.0 1.0000\n P P6 1.0 0.7271659999999998 0.272834 0.49999999999999994 1.0000\n P P7 1.0 0.7728339999999998 0.227166 0.0 1.0000\n P P8 1.0 0.272834 0.727166 0.49999999999999994 1.0000\n O O1 1.0 0.3788909999999998 0.146999 0.75759 1.0000\n O O2 1.0 0.853001 0.6211090000000002 0.24241 1.0000\n O O3 1.0 0.353001 0.12110900000000001 0.25759 1.0000\n O O4 1.0 0.8788909999999996 0.6469990000000002 0.7424100000000001 1.0000\n O O5 1.0 0.6211089999999999 0.853001 0.24241 1.0000\n O O6 1.0 0.146999 0.3788910000000001 0.75759 1.0000\n O O7 1.0 0.646999 0.878891 0.7424100000000001 1.0000\n O O8 1.0 0.12110899999999998 0.35300100000000006 0.25759 1.0000\n O O9 1.0 0.266056 0.266056 0.9265360000000002 1.0000\n O O10 1.0 0.733944 0.7339440000000003 0.073464 1.0000\n O O11 1.0 0.23394399999999993 0.233944 0.426536 1.0000\n O O12 1.0 0.7660559999999996 0.766056 0.573464 1.0000\n O O13 1.0 0.49175199999999997 0.491752 0.81234 1.0000\n O O14 1.0 0.508248 0.508248 0.18766 1.0000\n O O15 1.0 0.008248 0.008248 0.31234 1.0000\n O O16 1.0 0.9917519999999996 0.991752 0.68766 1.0000\n O O17 1.0 0.22620099999999999 0.939788 0.076904 1.0000\n O O18 1.0 0.06021199999999996 0.773799 0.9230960000000004 1.0000\n O O19 1.0 0.560212 0.273799 0.576904 1.0000\n O O20 1.0 0.7262009999999998 0.43978800000000007 0.4230960000000001 1.0000\n O O21 1.0 0.7737989999999997 0.060212 0.9230960000000004 1.0000\n O O22 1.0 0.9397879999999998 0.226201 0.076904 1.0000\n O O23 1.0 0.439788 0.726201 0.4230960000000001 1.0000\n O O24 1.0 0.273799 0.560212 0.576904 1.0000\n O O25 1.0 0.41407199999999994 0.7939250000000001 0.935669 1.0000\n O O26 1.0 0.206075 0.585928 0.06433100000000001 1.0000\n O O27 1.0 0.706075 0.085928 0.435669 1.0000\n O O28 1.0 0.914072 0.293925 0.564331 1.0000\n O O29 1.0 0.585928 0.206075 0.06433100000000001 1.0000\n O O30 1.0 0.793925 0.414072 0.935669 1.0000\n O O31 1.0 0.293925 0.914072 0.564331 1.0000\n O O32 1.0 0.08592799999999996 0.706075 0.435669 1.0000\n Bh Bh1 1.0 0.279020164 0.481188086 0.245442054 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddd0fe94-1208-4333-a92e-496cfe5ad067", "mp_id": "mp-569862", "action_prompt": "Insert a Bh atom in the line between atoms at indices 1 and 15, and the inserted atom must be 3.94 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8P4Se18\n_chemical_formula_sum \"Rb8 P4 Se18\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8P4Se18Bh\n_chemical_formula_sum \"Rb8 P4 Se18 Bh1\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n Bh Bh1 1.0 0.41595868303 0.38680565810999995 0.6159564826100002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c0e821c-00b5-42ea-bb17-27135545196d", "mp_id": "mp-1191974", "action_prompt": "Insert a Br atom in the line between atoms at indices 20 and 9, and the inserted atom must be 4.43 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ge2P4O16\n_chemical_formula_sum \"Ca2 Ge2 P4 O16\"\n_cell_length_a 8.37962501\n_cell_length_b 8.37962501\n_cell_length_c 7.84020248\n_cell_angle_alpha 64.56117764\n_cell_angle_beta 64.56117764\n_cell_angle_gamma 35.94561599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7844510000000001 0.21554899999999996 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.21554899999999985 0.7844510000000001 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.0 0.5 0.4999999999999998 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n P P1 1.0 0.605234 0.112154 0.253158 1.0000\n P P2 1.0 0.8878460000000005 0.394766 0.24684199999999995 1.0000\n P P3 1.0 0.39476599999999984 0.8878460000000001 0.746842 1.0000\n P P4 1.0 0.11215400000000017 0.605234 0.753158 1.0000\n O O1 1.0 0.838624 0.8561909999999999 0.382479 1.0000\n O O2 1.0 0.14380900000000005 0.161376 0.11752099999999996 1.0000\n O O3 1.0 0.16137600000000024 0.143809 0.617521 1.0000\n O O4 1.0 0.8561910000000001 0.8386240000000001 0.8824789999999999 1.0000\n O O5 1.0 0.3452670000000002 0.357387 0.37175899999999984 1.0000\n O O6 1.0 0.642613 0.654733 0.128241 1.0000\n O O7 1.0 0.6547330000000001 0.642613 0.628241 1.0000\n O O8 1.0 0.3573870000000001 0.345267 0.871759 1.0000\n O O9 1.0 0.5189380000000001 0.028877000000000014 0.2086389999999999 1.0000\n O O10 1.0 0.9711230000000001 0.481062 0.291361 1.0000\n O O11 1.0 0.4810620000000001 0.971123 0.7913609999999998 1.0000\n O O12 1.0 0.028877000000000118 0.518938 0.7086389999999998 1.0000\n O O13 1.0 0.7157440000000002 0.19570799999999997 0.08677 1.0000\n O O14 1.0 0.8042920000000005 0.28425600000000006 0.41323 1.0000\n O O15 1.0 0.2842560000000002 0.8042920000000001 0.9132299999999998 1.0000\n O O16 1.0 0.19570800000000008 0.7157440000000003 0.5867699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ge2P4O16Br\n_chemical_formula_sum \"Ca2 Ge2 P4 O16 Br1\"\n_cell_length_a 8.37962501\n_cell_length_b 8.37962501\n_cell_length_c 7.84020248\n_cell_angle_alpha 64.56117764\n_cell_angle_beta 64.56117764\n_cell_angle_gamma 35.94561599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7844510000000001 0.21554899999999996 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.21554899999999985 0.7844510000000001 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.0 0.5 0.4999999999999998 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n P P1 1.0 0.605234 0.112154 0.253158 1.0000\n P P2 1.0 0.8878460000000005 0.394766 0.24684199999999995 1.0000\n P P3 1.0 0.39476599999999984 0.8878460000000001 0.746842 1.0000\n P P4 1.0 0.11215400000000017 0.605234 0.753158 1.0000\n O O1 1.0 0.838624 0.8561909999999999 0.382479 1.0000\n O O2 1.0 0.14380900000000005 0.161376 0.11752099999999996 1.0000\n O O3 1.0 0.16137600000000024 0.143809 0.617521 1.0000\n O O4 1.0 0.8561910000000001 0.8386240000000001 0.8824789999999999 1.0000\n O O5 1.0 0.3452670000000002 0.357387 0.37175899999999984 1.0000\n O O6 1.0 0.642613 0.654733 0.128241 1.0000\n O O7 1.0 0.6547330000000001 0.642613 0.628241 1.0000\n O O8 1.0 0.3573870000000001 0.345267 0.871759 1.0000\n O O9 1.0 0.5189380000000001 0.028877000000000014 0.2086389999999999 1.0000\n O O10 1.0 0.9711230000000001 0.481062 0.291361 1.0000\n O O11 1.0 0.4810620000000001 0.971123 0.7913609999999998 1.0000\n O O12 1.0 0.028877000000000118 0.518938 0.7086389999999998 1.0000\n O O13 1.0 0.7157440000000002 0.19570799999999997 0.08677 1.0000\n O O14 1.0 0.8042920000000005 0.28425600000000006 0.41323 1.0000\n O O15 1.0 0.2842560000000002 0.8042920000000001 0.9132299999999998 1.0000\n O O16 1.0 0.19570800000000008 0.7157440000000003 0.5867699999999997 1.0000\n Br Br1 1.0 0.20214637000000002 0.164877864 0.11438439799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a17f243-e6f7-4f62-8d6e-08fde0728f6c", "mp_id": "mp-1192809", "action_prompt": "Insert a Ir atom in the line between atoms at indices 10 and 12, and the inserted atom must be 1.81 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4N12O12\n_chemical_formula_sum \"Ag4 N12 O12\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4N12O12Ir\n_chemical_formula_sum \"Ag4 N12 O12 Ir1\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n Ir Ir1 1.0 0.0 0.407287464 0.667193656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbe0d5f9-c727-45ec-8a9c-12a2a81bf65f", "mp_id": "mp-779754", "action_prompt": "Insert a U atom in the line between atoms at indices 28 and 41, and the inserted atom must be 3.19 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Ni4As2C8O32\n_chemical_formula_sum \"Na10 Ni4 As2 C8 O32\"\n_cell_length_a 9.95923284\n_cell_length_b 9.952258090000003\n_cell_length_c 9.93538448\n_cell_angle_alpha 60.10249329000001\n_cell_angle_beta 60.03277886\n_cell_angle_gamma 59.864727850000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.15559399999999998 0.598155 0.332389 1.0000\n Na Na2 1.0 0.917101 0.33559200000000006 0.652973 1.0000\n Na Na3 1.0 0.917611 0.336138 0.094406 1.0000\n Na Na4 1.0 0.33559200000000006 0.9171009999999999 0.094334 1.0000\n Na Na5 1.0 0.1556659999999999 0.5970270000000001 0.914408 1.0000\n Na Na6 1.0 0.598155 0.15559399999999998 0.913862 1.0000\n Na Na7 1.0 0.5970269999999999 0.155666 0.332899 1.0000\n Na Na8 1.0 0.339694 0.339694 0.660306 1.0000\n Na Na9 1.0 0.3361379999999999 0.917611 0.651845 1.0000\n Na Na10 1.0 0.5896939999999999 0.589694 0.910306 1.0000\n Ni Ni1 1.0 0.247812 0.752515 0.500156 1.0000\n Ni Ni2 1.0 0.7504829999999998 0.7498439999999998 0.497485 1.0000\n Ni Ni3 1.0 0.752515 0.247812 0.49951699999999993 1.0000\n Ni Ni4 1.0 0.7498439999999998 0.750483 0.002188 1.0000\n As As1 1.0 0.12349700000000001 0.12349700000000001 0.876503 1.0000\n As As2 1.0 0.373497 0.373497 0.126503 1.0000\n C C1 1.0 0.534914 0.8914409999999999 0.286643 1.0000\n C C2 1.0 0.8914409999999998 0.534914 0.287002 1.0000\n C C3 1.0 0.5350640000000001 0.5349020000000003 0.6451109999999998 1.0000\n C C4 1.0 0.5349019999999998 0.5350640000000003 0.284923 1.0000\n C C5 1.0 0.9633569999999999 0.9629980000000001 0.715086 1.0000\n C C6 1.0 0.9629980000000001 0.963357 0.358559 1.0000\n C C7 1.0 0.9650769999999997 0.604889 0.715098 1.0000\n C C8 1.0 0.6048889999999998 0.9650770000000001 0.714936 1.0000\n O O1 1.0 0.10617799999999972 0.8501170000000006 0.352192 1.0000\n O O2 1.0 0.8981599999999997 0.64778 0.310325 1.0000\n O O3 1.0 0.6477799999999999 0.89816 0.143735 1.0000\n O O4 1.0 0.9411479999999999 0.6008740000000002 0.600488 1.0000\n O O5 1.0 0.8978079999999999 0.558487 0.143822 1.0000\n O O6 1.0 0.19526599999999997 0.19556800000000013 0.664525 1.0000\n O O7 1.0 0.1955679999999998 0.19526599999999997 0.944641 1.0000\n O O8 1.0 0.886075 0.397926 0.404503 1.0000\n O O9 1.0 0.3979259999999999 0.886075 0.311496 1.0000\n O O10 1.0 0.6502779999999999 0.5602460000000001 0.646446 1.0000\n O O11 1.0 0.5602459999999999 0.650278 0.14303 1.0000\n O O12 1.0 0.2063750000000001 0.9120090000000003 0.9399399999999997 1.0000\n O O13 1.0 0.9120089999999998 0.206375 0.941675 1.0000\n O O14 1.0 0.106265 0.939675 0.60222 1.0000\n O O15 1.0 0.9396749999999999 0.106265 0.35184 1.0000\n O O16 1.0 0.6495119999999996 0.3925100000000003 0.308852 1.0000\n O O17 1.0 0.8501169999999999 0.10617800000000002 0.691513 1.0000\n O O18 1.0 0.560181 0.392313 0.648709 1.0000\n O O19 1.0 0.39231299999999997 0.560181 0.398797 1.0000\n O O20 1.0 0.3053589999999999 0.5854750000000002 0.054432 1.0000\n O O21 1.0 0.5854749999999999 0.3053590000000001 0.054734 1.0000\n O O22 1.0 0.9385040000000002 0.845497 0.852074 1.0000\n O O23 1.0 0.845497 0.938504 0.363925 1.0000\n O O24 1.0 0.10696999999999997 0.603554 0.689754 1.0000\n O O25 1.0 0.6035539999999997 0.10696999999999998 0.599722 1.0000\n O O26 1.0 0.3100600000000001 0.308325 0.043625 1.0000\n O O27 1.0 0.3083249999999999 0.31006 0.337991 1.0000\n O O28 1.0 0.6008739999999999 0.9411480000000001 0.85749 1.0000\n O O29 1.0 0.5584869999999998 0.8978080000000002 0.399883 1.0000\n O O30 1.0 0.6012909999999998 0.8512030000000003 0.689819 1.0000\n O O31 1.0 0.8512029999999998 0.6012910000000004 0.857687 1.0000\n O O32 1.0 0.39251 0.649512 0.649126 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Ni4As2C8O32U\n_chemical_formula_sum \"Na10 Ni4 As2 C8 O32 U1\"\n_cell_length_a 9.95923284\n_cell_length_b 9.952258090000003\n_cell_length_c 9.93538448\n_cell_angle_alpha 60.10249329000001\n_cell_angle_beta 60.03277886\n_cell_angle_gamma 59.864727850000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.15559399999999998 0.598155 0.332389 1.0000\n Na Na2 1.0 0.917101 0.33559200000000006 0.652973 1.0000\n Na Na3 1.0 0.917611 0.336138 0.094406 1.0000\n Na Na4 1.0 0.33559200000000006 0.9171009999999999 0.094334 1.0000\n Na Na5 1.0 0.1556659999999999 0.5970270000000001 0.914408 1.0000\n Na Na6 1.0 0.598155 0.15559399999999998 0.913862 1.0000\n Na Na7 1.0 0.5970269999999999 0.155666 0.332899 1.0000\n Na Na8 1.0 0.339694 0.339694 0.660306 1.0000\n Na Na9 1.0 0.3361379999999999 0.917611 0.651845 1.0000\n Na Na10 1.0 0.5896939999999999 0.589694 0.910306 1.0000\n Ni Ni1 1.0 0.247812 0.752515 0.500156 1.0000\n Ni Ni2 1.0 0.7504829999999998 0.7498439999999998 0.497485 1.0000\n Ni Ni3 1.0 0.752515 0.247812 0.49951699999999993 1.0000\n Ni Ni4 1.0 0.7498439999999998 0.750483 0.002188 1.0000\n As As1 1.0 0.12349700000000001 0.12349700000000001 0.876503 1.0000\n As As2 1.0 0.373497 0.373497 0.126503 1.0000\n C C1 1.0 0.534914 0.8914409999999999 0.286643 1.0000\n C C2 1.0 0.8914409999999998 0.534914 0.287002 1.0000\n C C3 1.0 0.5350640000000001 0.5349020000000003 0.6451109999999998 1.0000\n C C4 1.0 0.5349019999999998 0.5350640000000003 0.284923 1.0000\n C C5 1.0 0.9633569999999999 0.9629980000000001 0.715086 1.0000\n C C6 1.0 0.9629980000000001 0.963357 0.358559 1.0000\n C C7 1.0 0.9650769999999997 0.604889 0.715098 1.0000\n C C8 1.0 0.6048889999999998 0.9650770000000001 0.714936 1.0000\n O O1 1.0 0.10617799999999972 0.8501170000000006 0.352192 1.0000\n O O2 1.0 0.8981599999999997 0.64778 0.310325 1.0000\n O O3 1.0 0.6477799999999999 0.89816 0.143735 1.0000\n O O4 1.0 0.9411479999999999 0.6008740000000002 0.600488 1.0000\n O O5 1.0 0.8978079999999999 0.558487 0.143822 1.0000\n O O6 1.0 0.19526599999999997 0.19556800000000013 0.664525 1.0000\n O O7 1.0 0.1955679999999998 0.19526599999999997 0.944641 1.0000\n O O8 1.0 0.886075 0.397926 0.404503 1.0000\n O O9 1.0 0.3979259999999999 0.886075 0.311496 1.0000\n O O10 1.0 0.6502779999999999 0.5602460000000001 0.646446 1.0000\n O O11 1.0 0.5602459999999999 0.650278 0.14303 1.0000\n O O12 1.0 0.2063750000000001 0.9120090000000003 0.9399399999999997 1.0000\n O O13 1.0 0.9120089999999998 0.206375 0.941675 1.0000\n O O14 1.0 0.106265 0.939675 0.60222 1.0000\n O O15 1.0 0.9396749999999999 0.106265 0.35184 1.0000\n O O16 1.0 0.6495119999999996 0.3925100000000003 0.308852 1.0000\n O O17 1.0 0.8501169999999999 0.10617800000000002 0.691513 1.0000\n O O18 1.0 0.560181 0.392313 0.648709 1.0000\n O O19 1.0 0.39231299999999997 0.560181 0.398797 1.0000\n O O20 1.0 0.3053589999999999 0.5854750000000002 0.054432 1.0000\n O O21 1.0 0.5854749999999999 0.3053590000000001 0.054734 1.0000\n O O22 1.0 0.9385040000000002 0.845497 0.852074 1.0000\n O O23 1.0 0.845497 0.938504 0.363925 1.0000\n O O24 1.0 0.10696999999999997 0.603554 0.689754 1.0000\n O O25 1.0 0.6035539999999997 0.10696999999999998 0.599722 1.0000\n O O26 1.0 0.3100600000000001 0.308325 0.043625 1.0000\n O O27 1.0 0.3083249999999999 0.31006 0.337991 1.0000\n O O28 1.0 0.6008739999999999 0.9411480000000001 0.85749 1.0000\n O O29 1.0 0.5584869999999998 0.8978080000000002 0.399883 1.0000\n O O30 1.0 0.6012909999999998 0.8512030000000003 0.689819 1.0000\n O O31 1.0 0.8512029999999998 0.6012910000000004 0.857687 1.0000\n O O32 1.0 0.39251 0.649512 0.649126 1.0000\n U U1 1.0 0.6547165600000001 0.43884172 0.50734064 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8cbf8df5-bad4-473d-84f1-8b30a0f23eeb", "mp_id": "mp-771953", "action_prompt": "Insert a Fl atom in the line between atoms at indices 5 and 21, and the inserted atom must be 3.65 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16Fl\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16 Fl1\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n Fl Fl1 1.0 0.6708146600000001 0.709407204 0.694305008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49947a98-a909-4ce9-ab85-f57b7070c306", "mp_id": "mp-1021352", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 9, and the inserted atom must be 2.89 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Ti2Nb2\n_chemical_formula_sum \"Mg12 Ti2 Nb2\"\n_cell_length_a 4.863481\n_cell_length_b 6.094816\n_cell_length_c 11.228815\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.257975 0.074703 1.0000\n Mg Mg2 1.0 0.0 0.7420250000000003 0.074703 1.0000\n Mg Mg3 1.0 0.0 0.0 0.326463 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7433570000000002 0.426506 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.256643 0.426506 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.172739 1.0000\n Mg Mg7 1.0 0.0 0.757975 0.574703 1.0000\n Mg Mg8 1.0 0.0 0.24202500000000007 0.574703 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.8264629999999998 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.24335700000000007 0.926506 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.756643 0.926506 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.672739 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.299154 1.0000\n Ti Ti2 1.0 0.0 0.0 0.7991540000000001 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.49999999999999994 0.199224 1.0000\n Nb Nb2 1.0 0.4999999999999999 0.0 0.699224 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Ti2Nb2Am\n_chemical_formula_sum \"Mg12 Ti2 Nb2 Am1\"\n_cell_length_a 4.863481\n_cell_length_b 6.094816\n_cell_length_c 11.228815\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.257975 0.074703 1.0000\n Mg Mg2 1.0 0.0 0.7420250000000003 0.074703 1.0000\n Mg Mg3 1.0 0.0 0.0 0.326463 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7433570000000002 0.426506 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.256643 0.426506 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.172739 1.0000\n Mg Mg7 1.0 0.0 0.757975 0.574703 1.0000\n Mg Mg8 1.0 0.0 0.24202500000000007 0.574703 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.8264629999999998 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.24335700000000007 0.926506 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.756643 0.926506 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.672739 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.299154 1.0000\n Ti Ti2 1.0 0.0 0.0 0.7991540000000001 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.49999999999999994 0.199224 1.0000\n Nb Nb2 1.0 0.4999999999999999 0.0 0.699224 1.0000\n Am Am1 1.0 0.13999999999999999 0.6023979600000002 0.31320784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01ed6ec8-7812-40c4-9fb3-964ab95ebdbd", "mp_id": "mp-616196", "action_prompt": "Insert a In atom in the line between atoms at indices 5 and 1, and the inserted atom must be 0.55 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os2C6I4O6\n_chemical_formula_sum \"Os2 C6 I4 O6\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os2C6I4O6In\n_chemical_formula_sum \"Os2 C6 I4 O6 In1\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n In In1 1.0 0.5426059120000002 0.28310754399999993 0.8180794880000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8cb0c772-de8a-4904-95f6-45b718303bc5", "mp_id": "mp-757370", "action_prompt": "Insert a Cn atom in the line between atoms at indices 3 and 38, and the inserted atom must be 1.70 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti5Fe11O24\n_chemical_formula_sum \"Ti5 Fe11 O24\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti5Fe11O24Cn\n_chemical_formula_sum \"Ti5 Fe11 O24 Cn1\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n Cn Cn1 1.0 0.5810333400000001 0.771621962 0.9154603440000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d67926c4-11cf-47db-a0a7-6629963d6264", "mp_id": "mp-1177530", "action_prompt": "Insert a Rf atom in the line between atoms at indices 23 and 17, and the inserted atom must be 1.99 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Ni3Sn3O16\n_chemical_formula_sum \"Li4 Mn2 Ni3 Sn3 O16\"\n_cell_length_a 6.03544694\n_cell_length_b 6.03544694\n_cell_length_c 9.53802986\n_cell_angle_alpha 89.87409019\n_cell_angle_beta 89.87409019\n_cell_angle_gamma 60.499184370000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32849800000000007 0.328498 0.10924500000000001 1.0000\n Li Li2 1.0 0.01785799999999999 0.017858 0.011584 1.0000\n Li Li3 1.0 0.012551000000000007 0.012551000000000001 0.5000850000000001 1.0000\n Li Li4 1.0 0.665188 0.665188 0.600357 1.0000\n Mn Mn1 1.0 0.328897 0.328897 0.511209 1.0000\n Mn Mn2 1.0 0.6574059999999998 0.657406 0.019426 1.0000\n Ni Ni1 1.0 0.169541 0.169541 0.786482 1.0000\n Ni Ni2 1.0 0.82662 0.340833 0.287727 1.0000\n Ni Ni3 1.0 0.3408329999999999 0.82662 0.287727 1.0000\n Sn Sn1 1.0 0.6591650000000001 0.168828 0.7881740000000003 1.0000\n Sn Sn2 1.0 0.168828 0.659165 0.7881740000000003 1.0000\n Sn Sn3 1.0 0.8293519999999998 0.8293520000000001 0.2879850000000001 1.0000\n O O1 1.0 0.663759 0.169171 0.405041 1.0000\n O O2 1.0 0.48034999999999994 0.48035000000000005 0.6488570000000002 1.0000\n O O3 1.0 0.329771 0.329771 0.9030450000000001 1.0000\n O O4 1.0 0.0027089999999999996 0.0027089999999999996 0.687895 1.0000\n O O5 1.0 0.009301999999999998 0.009302 0.19958 1.0000\n O O6 1.0 0.16917099999999988 0.663759 0.405041 1.0000\n O O7 1.0 0.47853399999999996 0.04147 0.6465760000000002 1.0000\n O O8 1.0 0.04146999999999997 0.478534 0.6465760000000002 1.0000\n O O9 1.0 0.8320289999999997 0.8320290000000001 0.9087820000000001 1.0000\n O O10 1.0 0.17423100000000002 0.174231 0.400721 1.0000\n O O11 1.0 0.9523739999999999 0.517401 0.15023100000000006 1.0000\n O O12 1.0 0.5174009999999999 0.9523740000000002 0.15023100000000006 1.0000\n O O13 1.0 0.657532 0.657532 0.393303 1.0000\n O O14 1.0 0.8265009999999998 0.339796 0.9071010000000003 1.0000\n O O15 1.0 0.519128 0.519128 0.15388600000000002 1.0000\n O O16 1.0 0.339796 0.826501 0.9071010000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Ni3Sn3O16Rf\n_chemical_formula_sum \"Li4 Mn2 Ni3 Sn3 O16 Rf1\"\n_cell_length_a 6.03544694\n_cell_length_b 6.03544694\n_cell_length_c 9.53802986\n_cell_angle_alpha 89.87409019\n_cell_angle_beta 89.87409019\n_cell_angle_gamma 60.499184370000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32849800000000007 0.328498 0.10924500000000001 1.0000\n Li Li2 1.0 0.01785799999999999 0.017858 0.011584 1.0000\n Li Li3 1.0 0.012551000000000007 0.012551000000000001 0.5000850000000001 1.0000\n Li Li4 1.0 0.665188 0.665188 0.600357 1.0000\n Mn Mn1 1.0 0.328897 0.328897 0.511209 1.0000\n Mn Mn2 1.0 0.6574059999999998 0.657406 0.019426 1.0000\n Ni Ni1 1.0 0.169541 0.169541 0.786482 1.0000\n Ni Ni2 1.0 0.82662 0.340833 0.287727 1.0000\n Ni Ni3 1.0 0.3408329999999999 0.82662 0.287727 1.0000\n Sn Sn1 1.0 0.6591650000000001 0.168828 0.7881740000000003 1.0000\n Sn Sn2 1.0 0.168828 0.659165 0.7881740000000003 1.0000\n Sn Sn3 1.0 0.8293519999999998 0.8293520000000001 0.2879850000000001 1.0000\n O O1 1.0 0.663759 0.169171 0.405041 1.0000\n O O2 1.0 0.48034999999999994 0.48035000000000005 0.6488570000000002 1.0000\n O O3 1.0 0.329771 0.329771 0.9030450000000001 1.0000\n O O4 1.0 0.0027089999999999996 0.0027089999999999996 0.687895 1.0000\n O O5 1.0 0.009301999999999998 0.009302 0.19958 1.0000\n O O6 1.0 0.16917099999999988 0.663759 0.405041 1.0000\n O O7 1.0 0.47853399999999996 0.04147 0.6465760000000002 1.0000\n O O8 1.0 0.04146999999999997 0.478534 0.6465760000000002 1.0000\n O O9 1.0 0.8320289999999997 0.8320290000000001 0.9087820000000001 1.0000\n O O10 1.0 0.17423100000000002 0.174231 0.400721 1.0000\n O O11 1.0 0.9523739999999999 0.517401 0.15023100000000006 1.0000\n O O12 1.0 0.5174009999999999 0.9523740000000002 0.15023100000000006 1.0000\n O O13 1.0 0.657532 0.657532 0.393303 1.0000\n O O14 1.0 0.8265009999999998 0.339796 0.9071010000000003 1.0000\n O O15 1.0 0.519128 0.519128 0.15388600000000002 1.0000\n O O16 1.0 0.339796 0.826501 0.9071010000000003 1.0000\n Rf Rf1 1.0 0.34920590999999995 0.8129729550000001 0.27330423000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2a61671-d33c-4360-92d7-4f942a61c336", "mp_id": "mp-1035975", "action_prompt": "Insert a Hf atom in the line between atoms at indices 8 and 0, and the inserted atom must be 3.58 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14SnO16\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14SnO16Hf\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16 Hf1\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n Hf Hf1 1.0 0.16799999999999993 0.08159726399999999 0.16799999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9a4d376-b85d-4058-805a-aafee7784311", "mp_id": "mp-38951", "action_prompt": "Insert a Nb atom in the line between atoms at indices 7 and 11, and the inserted atom must be 0.84 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Ga4O8\n_chemical_formula_sum \"Mg2 Ga4 O8\"\n_cell_length_a 5.85014315\n_cell_length_b 5.850142989999999\n_cell_length_c 5.9059647\n_cell_angle_alpha 59.68385123000001\n_cell_angle_beta 59.68384724\n_cell_angle_gamma 59.68611803999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.1249999999999999 0.625 0.625 1.0000\n Mg Mg2 1.0 0.6249999999999998 0.12499999999999999 0.625 1.0000\n Ga Ga1 1.0 0.9907307499999999 0.9907307499999999 0.00926925 1.0000\n Ga Ga2 1.0 0.25926925 0.25926925 0.24073074999999997 1.0000\n Ga Ga3 1.0 0.6249999999999998 0.625 0.125 1.0000\n Ga Ga4 1.0 0.6249999999999998 0.625 0.625 1.0000\n O O1 1.0 0.38725028 0.38725027999999995 0.3721171 1.0000\n O O2 1.0 0.38725028000000006 0.38725028 0.85338234 1.0000\n O O3 1.0 0.38862196000000004 0.86015462 0.37561221 1.0000\n O O4 1.0 0.86015462 0.38862195999999993 0.37561221 1.0000\n O O5 1.0 0.38984537999999996 0.86137804 0.87438779 1.0000\n O O6 1.0 0.86137804 0.38984538 0.87438779 1.0000\n O O7 1.0 0.8627497199999999 0.86274972 0.39661766 1.0000\n O O8 1.0 0.86274972 0.86274972 0.8778829 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Ga4O8Nb\n_chemical_formula_sum \"Mg2 Ga4 O8 Nb1\"\n_cell_length_a 5.85014315\n_cell_length_b 5.850142989999999\n_cell_length_c 5.9059647\n_cell_angle_alpha 59.68385123000001\n_cell_angle_beta 59.68384724\n_cell_angle_gamma 59.68611803999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.1249999999999999 0.625 0.625 1.0000\n Mg Mg2 1.0 0.6249999999999998 0.12499999999999999 0.625 1.0000\n Ga Ga1 1.0 0.9907307499999999 0.9907307499999999 0.00926925 1.0000\n Ga Ga2 1.0 0.25926925 0.25926925 0.24073074999999997 1.0000\n Ga Ga3 1.0 0.6249999999999998 0.625 0.125 1.0000\n Ga Ga4 1.0 0.6249999999999998 0.625 0.625 1.0000\n O O1 1.0 0.38725028 0.38725027999999995 0.3721171 1.0000\n O O2 1.0 0.38725028000000006 0.38725028 0.85338234 1.0000\n O O3 1.0 0.38862196000000004 0.86015462 0.37561221 1.0000\n O O4 1.0 0.86015462 0.38862195999999993 0.37561221 1.0000\n O O5 1.0 0.38984537999999996 0.86137804 0.87438779 1.0000\n O O6 1.0 0.86137804 0.38984538 0.87438779 1.0000\n O O7 1.0 0.8627497199999999 0.86274972 0.39661766 1.0000\n O O8 1.0 0.86274972 0.86274972 0.8778829 1.0000\n Nb Nb1 1.0 0.5266438414400001 0.38801323939999993 0.8595579423 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7fc333e9-2af6-4fab-bbec-e2bc7451df14", "mp_id": "mp-2227841", "action_prompt": "Insert a B atom in the line between atoms at indices 11 and 2, and the inserted atom must be 1.54 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm2MgV2O8\n_chemical_formula_sum \"Tm2 Mg1 V2 O8\"\n_cell_length_a 6.01689922\n_cell_length_b 6.01689898\n_cell_length_c 6.16204598\n_cell_angle_alpha 106.12743468\n_cell_angle_beta 106.12742743000001\n_cell_angle_gamma 115.30210931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.129949 0.870051 0.24999999999999994 1.0000\n Tm Tm2 1.0 0.8462969999999999 0.15370300000000003 0.75 1.0000\n Mg Mg1 1.0 0.14004500000000003 0.859955 0.75 1.0000\n V V1 1.0 0.407046 0.592954 0.75 1.0000\n V V2 1.0 0.621156 0.378844 0.24999999999999994 1.0000\n O O1 1.0 0.812551 0.748751 0.4605 1.0000\n O O2 1.0 0.3662830000000001 0.8105390000000001 0.58585 1.0000\n O O3 1.0 0.770679 0.813126 0.9337429999999999 1.0000\n O O4 1.0 0.8078749999999999 0.39404599999999995 0.06423599999999999 1.0000\n O O5 1.0 0.605954 0.192125 0.43576399999999993 1.0000\n O O6 1.0 0.18687399999999998 0.22932100000000002 0.5662569999999999 1.0000\n O O7 1.0 0.18946099999999996 0.633717 0.91415 1.0000\n O O8 1.0 0.25124899999999994 0.18744899999999998 0.0395 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm2MgV2O8B\n_chemical_formula_sum \"Tm2 Mg1 V2 O8 B1\"\n_cell_length_a 6.01689922\n_cell_length_b 6.01689898\n_cell_length_c 6.16204598\n_cell_angle_alpha 106.12743468\n_cell_angle_beta 106.12742743000001\n_cell_angle_gamma 115.30210931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.129949 0.870051 0.24999999999999994 1.0000\n Tm Tm2 1.0 0.8462969999999999 0.15370300000000003 0.75 1.0000\n Mg Mg1 1.0 0.14004500000000003 0.859955 0.75 1.0000\n V V1 1.0 0.407046 0.592954 0.75 1.0000\n V V2 1.0 0.621156 0.378844 0.24999999999999994 1.0000\n O O1 1.0 0.812551 0.748751 0.4605 1.0000\n O O2 1.0 0.3662830000000001 0.8105390000000001 0.58585 1.0000\n O O3 1.0 0.770679 0.813126 0.9337429999999999 1.0000\n O O4 1.0 0.8078749999999999 0.39404599999999995 0.06423599999999999 1.0000\n O O5 1.0 0.605954 0.192125 0.43576399999999993 1.0000\n O O6 1.0 0.18687399999999998 0.22932100000000002 0.5662569999999999 1.0000\n O O7 1.0 0.18946099999999996 0.633717 0.91415 1.0000\n O O8 1.0 0.25124899999999994 0.18744899999999998 0.0395 1.0000\n B B1 1.0 0.15091652000000003 0.8101826400000001 0.786113 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97ec2335-1f99-4b4f-aec4-504f5ff16b60", "mp_id": "mp-1235688", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 8, and the inserted atom must be 2.50 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbLiCu2H3S2O10\n_chemical_formula_sum \"Rb1 Li1 Cu2 H3 S2 O10\"\n_cell_length_a 5.93216975\n_cell_length_b 5.92723735\n_cell_length_c 7.79515509\n_cell_angle_alpha 74.74008437\n_cell_angle_beta 82.56761922\n_cell_angle_gamma 118.98070984000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5129100000000002 0.9628810000000001 0.524522 1.0000\n Li Li1 1.0 0.38531900000000013 0.3443589999999999 0.26996 1.0000\n Cu Cu1 1.0 0.006296999999999966 0.4984199999999999 0.99402 1.0000\n Cu Cu2 1.0 0.508016 0.00013299999999999215 0.994022 1.0000\n H H1 1.0 0.7541480000000003 0.509864 0.7356979999999997 1.0000\n H H2 1.0 0.202941 0.567701 0.229436 1.0000\n H H3 1.0 0.5841499999999998 0.5090769999999998 0.907457 1.0000\n S S1 1.0 0.09018000000000001 0.18456000000000003 0.725066 1.0000\n S S2 1.0 0.9134110000000001 0.790526 0.295302 1.0000\n O O1 1.0 0.785744 0.017605999999999965 0.790833 1.0000\n O O2 1.0 0.19076300000000002 0.42329799999999995 0.790889 1.0000\n O O3 1.0 0.221693 0.965171 0.227927 1.0000\n O O4 1.0 0.8067060000000003 0.5498350000000001 0.22752099999999992 1.0000\n O O5 1.0 0.6916450000000001 0.43266599999999994 0.875802 1.0000\n O O6 1.0 0.30091 0.591163 0.10799799999999996 1.0000\n O O7 1.0 0.19134999999999996 0.007263999999999945 0.801354 1.0000\n O O8 1.0 0.8118170000000001 0.966511 0.221096 1.0000\n O O9 1.0 0.18557 0.297535 0.517026 1.0000\n O O10 1.0 0.8246020000000002 0.6723499999999999 0.501404 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbLiCu2H3S2O10At\n_chemical_formula_sum \"Rb1 Li1 Cu2 H3 S2 O10 At1\"\n_cell_length_a 5.93216975\n_cell_length_b 5.92723735\n_cell_length_c 7.79515509\n_cell_angle_alpha 74.74008437\n_cell_angle_beta 82.56761922\n_cell_angle_gamma 118.98070984000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5129100000000002 0.9628810000000001 0.524522 1.0000\n Li Li1 1.0 0.38531900000000013 0.3443589999999999 0.26996 1.0000\n Cu Cu1 1.0 0.006296999999999966 0.4984199999999999 0.99402 1.0000\n Cu Cu2 1.0 0.508016 0.00013299999999999215 0.994022 1.0000\n H H1 1.0 0.7541480000000003 0.509864 0.7356979999999997 1.0000\n H H2 1.0 0.202941 0.567701 0.229436 1.0000\n H H3 1.0 0.5841499999999998 0.5090769999999998 0.907457 1.0000\n S S1 1.0 0.09018000000000001 0.18456000000000003 0.725066 1.0000\n S S2 1.0 0.9134110000000001 0.790526 0.295302 1.0000\n O O1 1.0 0.785744 0.017605999999999965 0.790833 1.0000\n O O2 1.0 0.19076300000000002 0.42329799999999995 0.790889 1.0000\n O O3 1.0 0.221693 0.965171 0.227927 1.0000\n O O4 1.0 0.8067060000000003 0.5498350000000001 0.22752099999999992 1.0000\n O O5 1.0 0.6916450000000001 0.43266599999999994 0.875802 1.0000\n O O6 1.0 0.30091 0.591163 0.10799799999999996 1.0000\n O O7 1.0 0.19134999999999996 0.007263999999999945 0.801354 1.0000\n O O8 1.0 0.8118170000000001 0.966511 0.221096 1.0000\n O O9 1.0 0.18557 0.297535 0.517026 1.0000\n O O10 1.0 0.8246020000000002 0.6723499999999999 0.501404 1.0000\n At At1 1.0 0.5855366680000001 0.87330773 0.26336624999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e630461b-f1ed-4fda-9417-5905fbf15603", "mp_id": "mp-1219272", "action_prompt": "Insert a Br atom in the line between atoms at indices 31 and 14, and the inserted atom must be 1.99 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4CrFe33C4\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4CrFe33C4Br\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4 Br1\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n Br Br1 1.0 0.725133065 0.6271629689999999 0.558659875 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8dbc679-aa4a-4da0-b100-81a397c9b45a", "mp_id": "mp-22575", "action_prompt": "Insert a Po atom in the line between atoms at indices 6 and 18, and the inserted atom must be 1.23 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc12As8\n_chemical_formula_sum \"Sc12 As8\"\n_cell_length_a 3.83119668\n_cell_length_b 10.43635929\n_cell_length_c 10.33871181\n_cell_angle_alpha 89.99998295\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.9520336799999999 0.8671104499999999 1.0000\n Sc Sc2 1.0 0.25 0.04796632 0.13288955 1.0000\n Sc Sc3 1.0 0.75 0.45203079999999995 0.63288481 1.0000\n Sc Sc4 1.0 0.25 0.5479692 0.36711519 1.0000\n Sc Sc5 1.0 0.75 0.62821029 0.9364690099999999 1.0000\n Sc Sc6 1.0 0.25 0.37178970999999994 0.06353099 1.0000\n Sc Sc7 1.0 0.75 0.12819326 0.5635336 1.0000\n Sc Sc8 1.0 0.25 0.87180674 0.4364663999999999 1.0000\n Sc Sc9 1.0 0.75 0.77587595 0.20285710000000004 1.0000\n Sc Sc10 1.0 0.25 0.22412405 0.7971429 1.0000\n Sc Sc11 1.0 0.75 0.27585232 0.29715602 1.0000\n Sc Sc12 1.0 0.25 0.72414768 0.70284398 1.0000\n As As1 1.0 0.75 0.68681664 0.50472526 1.0000\n As As2 1.0 0.25 0.31318336 0.49527474 1.0000\n As As3 1.0 0.75 0.18681352 0.9952720899999999 1.0000\n As As4 1.0 0.25 0.81318648 0.00472791 1.0000\n As As5 1.0 0.75 0.5140699 0.1782315 1.0000\n As As6 1.0 0.25 0.4859301 0.8217684999999999 1.0000\n As As7 1.0 0.75 0.014080489999999998 0.32178035 1.0000\n As As8 1.0 0.25 0.98591951 0.67821965 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc12As8Po\n_chemical_formula_sum \"Sc12 As8 Po1\"\n_cell_length_a 3.83119668\n_cell_length_b 10.43635929\n_cell_length_c 10.33871181\n_cell_angle_alpha 89.99998295\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.75 0.9520336799999999 0.8671104499999999 1.0000\n Sc Sc2 1.0 0.25 0.04796632 0.13288955 1.0000\n Sc Sc3 1.0 0.75 0.45203079999999995 0.63288481 1.0000\n Sc Sc4 1.0 0.25 0.5479692 0.36711519 1.0000\n Sc Sc5 1.0 0.75 0.62821029 0.9364690099999999 1.0000\n Sc Sc6 1.0 0.25 0.37178970999999994 0.06353099 1.0000\n Sc Sc7 1.0 0.75 0.12819326 0.5635336 1.0000\n Sc Sc8 1.0 0.25 0.87180674 0.4364663999999999 1.0000\n Sc Sc9 1.0 0.75 0.77587595 0.20285710000000004 1.0000\n Sc Sc10 1.0 0.25 0.22412405 0.7971429 1.0000\n Sc Sc11 1.0 0.75 0.27585232 0.29715602 1.0000\n Sc Sc12 1.0 0.25 0.72414768 0.70284398 1.0000\n As As1 1.0 0.75 0.68681664 0.50472526 1.0000\n As As2 1.0 0.25 0.31318336 0.49527474 1.0000\n As As3 1.0 0.75 0.18681352 0.9952720899999999 1.0000\n As As4 1.0 0.25 0.81318648 0.00472791 1.0000\n As As5 1.0 0.75 0.5140699 0.1782315 1.0000\n As As6 1.0 0.25 0.4859301 0.8217684999999999 1.0000\n As As7 1.0 0.75 0.014080489999999998 0.32178035 1.0000\n As As8 1.0 0.25 0.98591951 0.67821965 1.0000\n Po Po1 1.0 0.75 0.07741307734999998 0.45595340374999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "448482d6-96c4-4657-a154-4283a3795c41", "mp_id": "mp-1026581", "action_prompt": "Insert a Be atom in the line between atoms at indices 13 and 3, and the inserted atom must be 1.73 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSrMg14\n_chemical_formula_sum \"Ba1 Sr1 Mg14\"\n_cell_length_a 6.76431275\n_cell_length_b 6.70564346\n_cell_length_c 10.82343123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.71350604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.16758064 0.83378982 0.125 1.0000\n Sr Sr1 1.0 0.17532931000000004 0.33766416000000005 0.125 1.0000\n Mg Mg1 1.0 0.1625644 0.3312817 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16246303000000004 0.8312310200000002 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66600207 0.33304612 0.125 1.0000\n Mg Mg4 1.0 0.66985032 0.33437771 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66600207 0.83295495 0.125 1.0000\n Mg Mg6 1.0 0.66985032 0.8354716100000001 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.34350292 0.17373874 0.39703812 1.0000\n Mg Mg8 1.0 0.34350292 0.17373874 0.85296188 1.0000\n Mg Mg9 1.0 0.34350292 0.66976518 0.39703812 1.0000\n Mg Mg10 1.0 0.34350292 0.66976518 0.85296188 1.0000\n Mg Mg11 1.0 0.82361186 0.16180643000000003 0.38144951 1.0000\n Mg Mg12 1.0 0.82361186 0.16180643000000003 0.86855049 1.0000\n Mg Mg13 1.0 0.8195612300000001 0.6597811100000001 0.38598295 1.0000\n Mg Mg14 1.0 0.8195612300000001 0.6597811100000001 0.86401705 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSrMg14Be\n_chemical_formula_sum \"Ba1 Sr1 Mg14 Be1\"\n_cell_length_a 6.76431275\n_cell_length_b 6.70564346\n_cell_length_c 10.82343123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.71350604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.16758064 0.83378982 0.125 1.0000\n Sr Sr1 1.0 0.17532931000000004 0.33766416000000005 0.125 1.0000\n Mg Mg1 1.0 0.1625644 0.3312817 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16246303000000004 0.8312310200000002 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66600207 0.33304612 0.125 1.0000\n Mg Mg4 1.0 0.66985032 0.33437771 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66600207 0.83295495 0.125 1.0000\n Mg Mg6 1.0 0.66985032 0.8354716100000001 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.34350292 0.17373874 0.39703812 1.0000\n Mg Mg8 1.0 0.34350292 0.17373874 0.85296188 1.0000\n Mg Mg9 1.0 0.34350292 0.66976518 0.39703812 1.0000\n Mg Mg10 1.0 0.34350292 0.66976518 0.85296188 1.0000\n Mg Mg11 1.0 0.82361186 0.16180643000000003 0.38144951 1.0000\n Mg Mg12 1.0 0.82361186 0.16180643000000003 0.86855049 1.0000\n Mg Mg13 1.0 0.8195612300000001 0.6597811100000001 0.38598295 1.0000\n Mg Mg14 1.0 0.8195612300000001 0.6597811100000001 0.86401705 1.0000\n Be Be1 1.0 0.68410945687 0.30305501849000005 0.81716133661 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fed5ce43-221e-4d04-b338-6689f36d6e26", "mp_id": "mp-684816", "action_prompt": "Insert a P atom in the line between atoms at indices 16 and 5, and the inserted atom must be 0.57 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Na2Nb2O4F8\n_chemical_formula_sum \"K4 Na2 Nb2 O4 F8\"\n_cell_length_a 6.078101\n_cell_length_b 6.08342755\n_cell_length_c 8.639495609999999\n_cell_angle_alpha 89.814529\n_cell_angle_beta 89.94245549000001\n_cell_angle_gamma 89.97564418\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000679 0.49739900000000004 0.247411 1.0000\n K K2 1.0 0.49806899999999993 0.9956130000000001 0.24779899999999996 1.0000\n K K3 1.0 0.504732 0.0012609999999999998 0.746335 1.0000\n K K4 1.0 0.0025629999999999997 0.500709 0.753836 1.0000\n Na Na1 1.0 0.499843 0.50484 0.001545 1.0000\n Na Na2 1.0 0.0005719999999999998 0.00253 0.498857 1.0000\n Nb Nb1 1.0 0.999821 0.003633 0.998909 1.0000\n Nb Nb2 1.0 0.49777 0.502775 0.500071 1.0000\n O O1 1.0 0.22238 0.22349599999999997 0.002129999999999999 1.0000\n O O2 1.0 0.277794 0.725347 0.500019 1.0000\n O O3 1.0 0.716463 0.278018 0.49810999999999994 1.0000\n O O4 1.0 0.776956 0.782796 0.9998400000000001 1.0000\n F F1 1.0 0.7366659999999999 0.737572 0.496736 1.0000\n F F2 1.0 0.002216 0.006511 0.764055 1.0000\n F F3 1.0 0.998463 0.001695 0.23517599999999997 1.0000\n F F4 1.0 0.233699 0.764484 0.002174 1.0000\n F F5 1.0 0.495199 0.504804 0.263403 1.0000\n F F6 1.0 0.49646899999999994 0.50167 0.735135 1.0000\n F F7 1.0 0.762917 0.240999 0.997179 1.0000\n F F8 1.0 0.258819 0.26822 0.497809 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Na2Nb2O4F8P\n_chemical_formula_sum \"K4 Na2 Nb2 O4 F8 P1\"\n_cell_length_a 6.078101\n_cell_length_b 6.08342755\n_cell_length_c 8.639495609999999\n_cell_angle_alpha 89.814529\n_cell_angle_beta 89.94245549000001\n_cell_angle_gamma 89.97564418\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000679 0.49739900000000004 0.247411 1.0000\n K K2 1.0 0.49806899999999993 0.9956130000000001 0.24779899999999996 1.0000\n K K3 1.0 0.504732 0.0012609999999999998 0.746335 1.0000\n K K4 1.0 0.0025629999999999997 0.500709 0.753836 1.0000\n Na Na1 1.0 0.499843 0.50484 0.001545 1.0000\n Na Na2 1.0 0.0005719999999999998 0.00253 0.498857 1.0000\n Nb Nb1 1.0 0.999821 0.003633 0.998909 1.0000\n Nb Nb2 1.0 0.49777 0.502775 0.500071 1.0000\n O O1 1.0 0.22238 0.22349599999999997 0.002129999999999999 1.0000\n O O2 1.0 0.277794 0.725347 0.500019 1.0000\n O O3 1.0 0.716463 0.278018 0.49810999999999994 1.0000\n O O4 1.0 0.776956 0.782796 0.9998400000000001 1.0000\n F F1 1.0 0.7366659999999999 0.737572 0.496736 1.0000\n F F2 1.0 0.002216 0.006511 0.764055 1.0000\n F F3 1.0 0.998463 0.001695 0.23517599999999997 1.0000\n F F4 1.0 0.233699 0.764484 0.002174 1.0000\n F F5 1.0 0.495199 0.504804 0.263403 1.0000\n F F6 1.0 0.49646899999999994 0.50167 0.735135 1.0000\n F F7 1.0 0.762917 0.240999 0.997179 1.0000\n F F8 1.0 0.258819 0.26822 0.497809 1.0000\n P P1 1.0 0.43584375999999997 0.44453112000000006 0.29165748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c340e816-d305-4d52-a9e4-6be4766f9651", "mp_id": "mp-1232221", "action_prompt": "Insert a Pm atom in the line between atoms at indices 4 and 8, and the inserted atom must be 7.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pm4Se8\n_chemical_formula_sum \"Pm4 Se8\"\n_cell_length_a 4.16700646\n_cell_length_b 8.38218923\n_cell_length_c 8.46326189\n_cell_angle_alpha 89.80386038\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1.0 0.2790298500000002 0.37345782 0.27465491 1.0000\n Pm Pm2 1.0 0.72097015 0.62654218 0.72534509 1.0000\n Pm Pm3 1.0 0.22097015 0.87345782 0.27465491 1.0000\n Pm Pm4 1.0 0.77902985 0.12654218 0.72534509 1.0000\n Se Se1 1.0 0.18281747 0.61801744 0.99770208 1.0000\n Se Se2 1.0 0.75703524 0.12539547 0.36850792 1.0000\n Se Se3 1.0 0.24296475999999997 0.87460453 0.63149208 1.0000\n Se Se4 1.0 0.25703524000000016 0.37460453 0.63149208 1.0000\n Se Se5 1.0 0.68281747 0.88198256 0.002297919999999999 1.0000\n Se Se6 1.0 0.74296476 0.6253954699999997 0.36850792 1.0000\n Se Se7 1.0 0.81718253 0.38198255999999986 0.002297919999999999 1.0000\n Se Se8 1.0 0.31718253 0.11801743999999999 0.99770208 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pm4Se8Pm\n_chemical_formula_sum \"Pm5 Se8\"\n_cell_length_a 4.16700646\n_cell_length_b 8.38218923\n_cell_length_c 8.46326189\n_cell_angle_alpha 89.80386038\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm1 1.0 0.2790298500000002 0.37345782 0.27465491 1.0000\n Pm Pm2 1.0 0.72097015 0.62654218 0.72534509 1.0000\n Pm Pm3 1.0 0.22097015 0.87345782 0.27465491 1.0000\n Pm Pm4 1.0 0.77902985 0.12654218 0.72534509 1.0000\n Se Se1 1.0 0.18281747 0.61801744 0.99770208 1.0000\n Se Se2 1.0 0.75703524 0.12539547 0.36850792 1.0000\n Se Se3 1.0 0.24296475999999997 0.87460453 0.63149208 1.0000\n Se Se4 1.0 0.25703524000000016 0.37460453 0.63149208 1.0000\n Se Se5 1.0 0.68281747 0.88198256 0.002297919999999999 1.0000\n Se Se6 1.0 0.74296476 0.6253954699999997 0.36850792 1.0000\n Se Se7 1.0 0.81718253 0.38198255999999986 0.002297919999999999 1.0000\n Se Se8 1.0 0.31718253 0.11801743999999999 0.99770208 1.0000\n Pm Pm5 1.0 0.5898174700000001 0.8328850476799999 0.18744309375999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ceb4371-de2c-4bb3-a72f-d6758e7b990f", "mp_id": "mp-1017477", "action_prompt": "Insert a Lv atom in the line between atoms at indices 5 and 1, and the inserted atom must be 5.48 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12W2\n_chemical_formula_sum \"La2 Mg12 W2\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12W2Lv\n_chemical_formula_sum \"La2 Mg12 W2 Lv1\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n Lv Lv1 1.0 0.10699999999999998 0.16293767399999998 0.724205218 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "634096b7-45f3-4d80-b933-d5178dcbe6cf", "mp_id": "mp-753255", "action_prompt": "Insert a Og atom in the line between atoms at indices 5 and 9, and the inserted atom must be 2.86 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe5O10\n_chemical_formula_sum \"Li8 Fe5 O10\"\n_cell_length_a 5.439789\n_cell_length_b 6.7722361\n_cell_length_c 8.02902207\n_cell_angle_alpha 90.43750103999999\n_cell_angle_beta 102.80415826\n_cell_angle_gamma 113.38418846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7021780000000002 0.14183300000000001 0.9688220000000003 1.0000\n Li Li2 1.0 0.506808 0.9528269999999998 0.343059 1.0000\n Li Li3 1.0 0.29782200000000014 0.858167 0.031178 1.0000\n Li Li4 1.0 0.49319200000000013 0.04717300000000004 0.6569410000000003 1.0000\n Li Li5 1.0 0.074152 0.513174 0.1655820000000001 1.0000\n Li Li6 1.0 0.11392100000000002 0.675679 0.451078 1.0000\n Li Li7 1.0 0.886079 0.32432099999999997 0.5489220000000004 1.0000\n Li Li8 1.0 0.9258480000000001 0.48682599999999987 0.8344180000000003 1.0000\n Fe Fe1 1.0 0.7033650000000001 0.700018 0.09814900000000004 1.0000\n Fe Fe2 1.0 0.296635 0.299982 0.901851 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.09111200000000008 0.098876 0.30382400000000015 1.0000\n Fe Fe5 1.0 0.908888 0.901124 0.696176 1.0000\n O O1 1.0 0.6988320000000001 0.973438 0.163698 1.0000\n O O2 1.0 0.6997850000000001 0.432754 0.004003 1.0000\n O O3 1.0 0.480714 0.21583199999999997 0.456992 1.0000\n O O4 1.0 0.09630700000000002 0.811875 0.224923 1.0000\n O O5 1.0 0.300215 0.567246 0.995997 1.0000\n O O6 1.0 0.30116800000000016 0.02656200000000002 0.8363020000000002 1.0000\n O O7 1.0 0.519286 0.7841679999999999 0.543008 1.0000\n O O8 1.0 0.123808 0.393372 0.386289 1.0000\n O O9 1.0 0.903693 0.18812499999999996 0.775077 1.0000\n O O10 1.0 0.8761920000000002 0.606628 0.613711 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe5O10Og\n_chemical_formula_sum \"Li8 Fe5 O10 Og1\"\n_cell_length_a 5.439789\n_cell_length_b 6.7722361\n_cell_length_c 8.02902207\n_cell_angle_alpha 90.43750103999999\n_cell_angle_beta 102.80415826\n_cell_angle_gamma 113.38418846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7021780000000002 0.14183300000000001 0.9688220000000003 1.0000\n Li Li2 1.0 0.506808 0.9528269999999998 0.343059 1.0000\n Li Li3 1.0 0.29782200000000014 0.858167 0.031178 1.0000\n Li Li4 1.0 0.49319200000000013 0.04717300000000004 0.6569410000000003 1.0000\n Li Li5 1.0 0.074152 0.513174 0.1655820000000001 1.0000\n Li Li6 1.0 0.11392100000000002 0.675679 0.451078 1.0000\n Li Li7 1.0 0.886079 0.32432099999999997 0.5489220000000004 1.0000\n Li Li8 1.0 0.9258480000000001 0.48682599999999987 0.8344180000000003 1.0000\n Fe Fe1 1.0 0.7033650000000001 0.700018 0.09814900000000004 1.0000\n Fe Fe2 1.0 0.296635 0.299982 0.901851 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.09111200000000008 0.098876 0.30382400000000015 1.0000\n Fe Fe5 1.0 0.908888 0.901124 0.696176 1.0000\n O O1 1.0 0.6988320000000001 0.973438 0.163698 1.0000\n O O2 1.0 0.6997850000000001 0.432754 0.004003 1.0000\n O O3 1.0 0.480714 0.21583199999999997 0.456992 1.0000\n O O4 1.0 0.09630700000000002 0.811875 0.224923 1.0000\n O O5 1.0 0.300215 0.567246 0.995997 1.0000\n O O6 1.0 0.30116800000000016 0.02656200000000002 0.8363020000000002 1.0000\n O O7 1.0 0.519286 0.7841679999999999 0.543008 1.0000\n O O8 1.0 0.123808 0.393372 0.386289 1.0000\n O O9 1.0 0.903693 0.18812499999999996 0.775077 1.0000\n O O10 1.0 0.8761920000000002 0.606628 0.613711 1.0000\n Og Og1 1.0 0.22775182200000002 0.44161976900000005 0.7319095790000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1942d6a6-630a-421c-8f87-8af561e0118f", "mp_id": "mp-1048964", "action_prompt": "Insert a Lv atom in the line between atoms at indices 40 and 5, and the inserted atom must be 3.11 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Cr12O24\n_chemical_formula_sum \"Ca6 Cr12 O24\"\n_cell_length_a 6.23193746\n_cell_length_b 6.23193746\n_cell_length_c 15.366012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6666670000000001 0.333333 0.955459 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.623346 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.997278 1.0000\n Ca Ca4 1.0 0.0 0.0 0.289707 1.0000\n Ca Ca5 1.0 0.6666670000000001 0.333333 0.712522 1.0000\n Ca Ca6 1.0 0.333333 0.666667 0.374426 1.0000\n Cr Cr1 1.0 0.16704299999999994 0.8329569999999998 0.830256 1.0000\n Cr Cr2 1.0 0.167043 0.334086 0.830256 1.0000\n Cr Cr3 1.0 0.833746 0.166254 0.500704 1.0000\n Cr Cr4 1.0 0.665914 0.8329569999999998 0.830256 1.0000\n Cr Cr5 1.0 0.0 0.0 0.666235 1.0000\n Cr Cr6 1.0 0.833746 0.667491 0.500704 1.0000\n Cr Cr7 1.0 0.504032 0.495968 0.169833 1.0000\n Cr Cr8 1.0 0.332509 0.166254 0.500704 1.0000\n Cr Cr9 1.0 0.9919350000000001 0.495968 0.169833 1.0000\n Cr Cr10 1.0 0.6666670000000001 0.333333 0.33685099999999996 1.0000\n Cr Cr11 1.0 0.504032 0.008065 0.169833 1.0000\n Cr Cr12 1.0 0.0 0.0 0.047357999999999977 1.0000\n O O1 1.0 0.485051 0.970102 0.897115 1.0000\n O O2 1.0 0.333333 0.666667 0.764867 1.0000\n O O3 1.0 0.02989799999999998 0.5149489999999999 0.897115 1.0000\n O O4 1.0 0.48505099999999995 0.5149489999999999 0.897115 1.0000\n O O5 1.0 0.86042 0.13958 0.75437 1.0000\n O O6 1.0 0.141884 0.283768 0.576113 1.0000\n O O7 1.0 0.279161 0.13958 0.75437 1.0000\n O O8 1.0 0.0 0.0 0.911917 1.0000\n O O9 1.0 0.716232 0.858116 0.576113 1.0000\n O O10 1.0 0.0 0.0 0.434049 1.0000\n O O11 1.0 0.86042 0.720839 0.75437 1.0000\n O O12 1.0 0.141884 0.858116 0.576113 1.0000\n O O13 1.0 0.524297 0.47570299999999993 0.423147 1.0000\n O O14 1.0 0.806834 0.613669 0.246307 1.0000\n O O15 1.0 0.9514069999999999 0.47570299999999993 0.423147 1.0000\n O O16 1.0 0.6666670000000001 0.333333 0.565942 1.0000\n O O17 1.0 0.6666670000000001 0.333333 0.104233 1.0000\n O O18 1.0 0.386331 0.193166 0.246307 1.0000\n O O19 1.0 0.524297 0.048593 0.423147 1.0000\n O O20 1.0 0.806834 0.193166 0.246307 1.0000\n O O21 1.0 0.16600799999999996 0.8339919999999998 0.097908 1.0000\n O O22 1.0 0.333333 0.666667 0.2286769999999999 1.0000\n O O23 1.0 0.667985 0.8339919999999998 0.097908 1.0000\n O O24 1.0 0.166008 0.332015 0.097908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Cr12O24Lv\n_chemical_formula_sum \"Ca6 Cr12 O24 Lv1\"\n_cell_length_a 6.23193746\n_cell_length_b 6.23193746\n_cell_length_c 15.366012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6666670000000001 0.333333 0.955459 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.623346 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.997278 1.0000\n Ca Ca4 1.0 0.0 0.0 0.289707 1.0000\n Ca Ca5 1.0 0.6666670000000001 0.333333 0.712522 1.0000\n Ca Ca6 1.0 0.333333 0.666667 0.374426 1.0000\n Cr Cr1 1.0 0.16704299999999994 0.8329569999999998 0.830256 1.0000\n Cr Cr2 1.0 0.167043 0.334086 0.830256 1.0000\n Cr Cr3 1.0 0.833746 0.166254 0.500704 1.0000\n Cr Cr4 1.0 0.665914 0.8329569999999998 0.830256 1.0000\n Cr Cr5 1.0 0.0 0.0 0.666235 1.0000\n Cr Cr6 1.0 0.833746 0.667491 0.500704 1.0000\n Cr Cr7 1.0 0.504032 0.495968 0.169833 1.0000\n Cr Cr8 1.0 0.332509 0.166254 0.500704 1.0000\n Cr Cr9 1.0 0.9919350000000001 0.495968 0.169833 1.0000\n Cr Cr10 1.0 0.6666670000000001 0.333333 0.33685099999999996 1.0000\n Cr Cr11 1.0 0.504032 0.008065 0.169833 1.0000\n Cr Cr12 1.0 0.0 0.0 0.047357999999999977 1.0000\n O O1 1.0 0.485051 0.970102 0.897115 1.0000\n O O2 1.0 0.333333 0.666667 0.764867 1.0000\n O O3 1.0 0.02989799999999998 0.5149489999999999 0.897115 1.0000\n O O4 1.0 0.48505099999999995 0.5149489999999999 0.897115 1.0000\n O O5 1.0 0.86042 0.13958 0.75437 1.0000\n O O6 1.0 0.141884 0.283768 0.576113 1.0000\n O O7 1.0 0.279161 0.13958 0.75437 1.0000\n O O8 1.0 0.0 0.0 0.911917 1.0000\n O O9 1.0 0.716232 0.858116 0.576113 1.0000\n O O10 1.0 0.0 0.0 0.434049 1.0000\n O O11 1.0 0.86042 0.720839 0.75437 1.0000\n O O12 1.0 0.141884 0.858116 0.576113 1.0000\n O O13 1.0 0.524297 0.47570299999999993 0.423147 1.0000\n O O14 1.0 0.806834 0.613669 0.246307 1.0000\n O O15 1.0 0.9514069999999999 0.47570299999999993 0.423147 1.0000\n O O16 1.0 0.6666670000000001 0.333333 0.565942 1.0000\n O O17 1.0 0.6666670000000001 0.333333 0.104233 1.0000\n O O18 1.0 0.386331 0.193166 0.246307 1.0000\n O O19 1.0 0.524297 0.048593 0.423147 1.0000\n O O20 1.0 0.806834 0.193166 0.246307 1.0000\n O O21 1.0 0.16600799999999996 0.8339919999999998 0.097908 1.0000\n O O22 1.0 0.333333 0.666667 0.2286769999999999 1.0000\n O O23 1.0 0.667985 0.8339919999999998 0.097908 1.0000\n O O24 1.0 0.166008 0.332015 0.097908 1.0000\n Lv Lv1 1.0 0.442764204 0.721382275 0.284004614 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c3f0b6b-1b72-4108-9c12-efea7f2f0843", "mp_id": "mp-2229308", "action_prompt": "Insert a Yb atom in the line between atoms at indices 1 and 2, and the inserted atom must be 1.49 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4MgV2Ag2S8\n_chemical_formula_sum \"Rb4 Mg1 V2 Ag2 S8\"\n_cell_length_a 5.87448564\n_cell_length_b 7.112471019999999\n_cell_length_c 13.97644637\n_cell_angle_alpha 82.97004932999998\n_cell_angle_beta 72.83283597\n_cell_angle_gamma 65.57111926999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.45870931000000004 0.75274899 0.11251633 1.0000\n Rb Rb2 1.0 0.13950758 0.22304951 0.5529618 1.0000\n Rb Rb3 1.0 0.78871119 0.7529953 0.38720763 1.0000\n Rb Rb4 1.0 0.63644384 0.22336134 0.94699834 1.0000\n Mg Mg1 1.0 0.3639527799999999 0.2709713 0.7499805800000001 1.0000\n V V1 1.0 0.6292516600000001 0.74082969 0.75018113 1.0000\n V V2 1.0 0.38020149999999997 0.23980381000000003 0.24988046 1.0000\n Ag Ag1 1.0 0.08297762999999977 0.8330451300000002 0.7500136599999999 1.0000\n Ag Ag2 1.0 0.8732981 0.25365175 0.24984050999999996 1.0000\n S S1 1.0 0.92058534 0.54045509 0.8356706299999999 1.0000\n S S2 1.0 0.27117571 0.98152758 0.8547266 1.0000\n S S3 1.0 0.53870424 0.54008155 0.6649904799999999 1.0000\n S S4 1.0 0.7463432999999998 0.9814568200000001 0.64531027 1.0000\n S S5 1.0 0.41035368999999955 0.44110504 0.34914911 1.0000\n S S6 1.0 0.20597832000000002 0.03463033 0.34254265 1.0000\n S S7 1.0 0.75962154 0.03463256 0.15732275 1.0000\n S S8 1.0 0.14835127999999997 0.44136821 0.15070705 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4MgV2Ag2S8Yb\n_chemical_formula_sum \"Rb4 Mg1 V2 Ag2 S8 Yb1\"\n_cell_length_a 5.87448564\n_cell_length_b 7.112471019999999\n_cell_length_c 13.97644637\n_cell_angle_alpha 82.97004932999998\n_cell_angle_beta 72.83283597\n_cell_angle_gamma 65.57111926999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.45870931000000004 0.75274899 0.11251633 1.0000\n Rb Rb2 1.0 0.13950758 0.22304951 0.5529618 1.0000\n Rb Rb3 1.0 0.78871119 0.7529953 0.38720763 1.0000\n Rb Rb4 1.0 0.63644384 0.22336134 0.94699834 1.0000\n Mg Mg1 1.0 0.3639527799999999 0.2709713 0.7499805800000001 1.0000\n V V1 1.0 0.6292516600000001 0.74082969 0.75018113 1.0000\n V V2 1.0 0.38020149999999997 0.23980381000000003 0.24988046 1.0000\n Ag Ag1 1.0 0.08297762999999977 0.8330451300000002 0.7500136599999999 1.0000\n Ag Ag2 1.0 0.8732981 0.25365175 0.24984050999999996 1.0000\n S S1 1.0 0.92058534 0.54045509 0.8356706299999999 1.0000\n S S2 1.0 0.27117571 0.98152758 0.8547266 1.0000\n S S3 1.0 0.53870424 0.54008155 0.6649904799999999 1.0000\n S S4 1.0 0.7463432999999998 0.9814568200000001 0.64531027 1.0000\n S S5 1.0 0.41035368999999955 0.44110504 0.34914911 1.0000\n S S6 1.0 0.20597832000000002 0.03463033 0.34254265 1.0000\n S S7 1.0 0.75962154 0.03463256 0.15732275 1.0000\n S S8 1.0 0.14835127999999997 0.44136821 0.15070705 1.0000\n Yb Yb1 1.0 0.29531644639999993 0.3502364996 0.5131807992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "404cf9a5-5a37-4439-8223-8856c12ea831", "mp_id": "mp-1029421", "action_prompt": "Insert a Be atom in the line between atoms at indices 8 and 4, and the inserted atom must be 3.28 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2MoW3Se6\n_chemical_formula_sum \"Te2 Mo1 W3 Se6\"\n_cell_length_a 3.37792624\n_cell_length_b 3.37792624\n_cell_length_c 38.521538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000461000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.04505100000000001 1.0000\n Te Te2 1.0 0.333333 0.666667 0.142788 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093913 1.0000\n W W1 1.0 0.0 0.0 0.469667 1.0000\n W W2 1.0 0.333333 0.666667 0.281814 1.0000\n W W3 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.325013 1.0000\n Se Se2 1.0 0.0 0.0 0.700737 1.0000\n Se Se3 1.0 0.333333 0.666667 0.42646400000000007 1.0000\n Se Se4 1.0 0.333333 0.666667 0.512864 1.0000\n Se Se5 1.0 0.0 0.0 0.238587 1.0000\n Se Se6 1.0 0.0 0.0 0.614315 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2MoW3Se6Be\n_chemical_formula_sum \"Te2 Mo1 W3 Se6 Be1\"\n_cell_length_a 3.37792624\n_cell_length_b 3.37792624\n_cell_length_c 38.521538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000461000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.04505100000000001 1.0000\n Te Te2 1.0 0.333333 0.666667 0.142788 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093913 1.0000\n W W1 1.0 0.0 0.0 0.469667 1.0000\n W W2 1.0 0.333333 0.666667 0.281814 1.0000\n W W3 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.325013 1.0000\n Se Se2 1.0 0.0 0.0 0.700737 1.0000\n Se Se3 1.0 0.333333 0.666667 0.42646400000000007 1.0000\n Se Se4 1.0 0.333333 0.666667 0.512864 1.0000\n Se Se5 1.0 0.0 0.0 0.238587 1.0000\n Se Se6 1.0 0.0 0.0 0.614315 1.0000\n Be Be1 1.0 0.333333 0.666667 0.34126515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8bd2638-b6a0-4ef7-b459-022882bba016", "mp_id": "mp-1192830", "action_prompt": "Insert a Ru atom in the line between atoms at indices 12 and 5, and the inserted atom must be 1.83 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6Mo4O20\n_chemical_formula_sum \"Cu6 Mo4 O20\"\n_cell_length_a 13.928992\n_cell_length_b 5.539769\n_cell_length_c 7.51960498\n_cell_angle_alpha 47.58404186\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu3 1.0 0.589663 0.3808789999999999 0.632373 1.0000\n Cu Cu4 1.0 0.910337 0.380879 0.132373 1.0000\n Cu Cu5 1.0 0.41033700000000006 0.619121 0.367627 1.0000\n Cu Cu6 1.0 0.08966300000000002 0.619121 0.8676269999999999 1.0000\n Mo Mo1 1.0 0.6540260000000001 0.572455 0.043656 1.0000\n Mo Mo2 1.0 0.845974 0.572455 0.543656 1.0000\n Mo Mo3 1.0 0.345974 0.4275450000000001 0.956344 1.0000\n Mo Mo4 1.0 0.154026 0.427545 0.456344 1.0000\n O O1 1.0 0.718953 0.5422529999999999 0.526819 1.0000\n O O2 1.0 0.781047 0.542253 0.026819 1.0000\n O O3 1.0 0.281047 0.45774699999999996 0.473181 1.0000\n O O4 1.0 0.218953 0.45774699999999985 0.973181 1.0000\n O O5 1.0 0.593748 0.546878 0.850402 1.0000\n O O6 1.0 0.9062520000000001 0.546878 0.350402 1.0000\n O O7 1.0 0.406252 0.453122 0.149598 1.0000\n O O8 1.0 0.093748 0.453122 0.649598 1.0000\n O O9 1.0 0.628879 0.9779369999999998 0.926168 1.0000\n O O10 1.0 0.871121 0.9779369999999998 0.426168 1.0000\n O O11 1.0 0.371121 0.022063 0.073832 1.0000\n O O12 1.0 0.128879 0.02206300000000003 0.573832 1.0000\n O O13 1.0 0.612254 0.255306 0.355641 1.0000\n O O14 1.0 0.887746 0.2553060000000001 0.855641 1.0000\n O O15 1.0 0.387746 0.7446939999999999 0.644359 1.0000\n O O16 1.0 0.112254 0.7446939999999999 0.144359 1.0000\n O O17 1.0 0.526228 0.77948 0.389459 1.0000\n O O18 1.0 0.973772 0.7794799999999997 0.8894590000000001 1.0000\n O O19 1.0 0.473772 0.22052000000000002 0.610541 1.0000\n O O20 1.0 0.026228000000000005 0.22052000000000002 0.11054099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6Mo4O20Ru\n_chemical_formula_sum \"Cu6 Mo4 O20 Ru1\"\n_cell_length_a 13.928992\n_cell_length_b 5.539769\n_cell_length_c 7.51960498\n_cell_angle_alpha 47.58404186\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu3 1.0 0.589663 0.3808789999999999 0.632373 1.0000\n Cu Cu4 1.0 0.910337 0.380879 0.132373 1.0000\n Cu Cu5 1.0 0.41033700000000006 0.619121 0.367627 1.0000\n Cu Cu6 1.0 0.08966300000000002 0.619121 0.8676269999999999 1.0000\n Mo Mo1 1.0 0.6540260000000001 0.572455 0.043656 1.0000\n Mo Mo2 1.0 0.845974 0.572455 0.543656 1.0000\n Mo Mo3 1.0 0.345974 0.4275450000000001 0.956344 1.0000\n Mo Mo4 1.0 0.154026 0.427545 0.456344 1.0000\n O O1 1.0 0.718953 0.5422529999999999 0.526819 1.0000\n O O2 1.0 0.781047 0.542253 0.026819 1.0000\n O O3 1.0 0.281047 0.45774699999999996 0.473181 1.0000\n O O4 1.0 0.218953 0.45774699999999985 0.973181 1.0000\n O O5 1.0 0.593748 0.546878 0.850402 1.0000\n O O6 1.0 0.9062520000000001 0.546878 0.350402 1.0000\n O O7 1.0 0.406252 0.453122 0.149598 1.0000\n O O8 1.0 0.093748 0.453122 0.649598 1.0000\n O O9 1.0 0.628879 0.9779369999999998 0.926168 1.0000\n O O10 1.0 0.871121 0.9779369999999998 0.426168 1.0000\n O O11 1.0 0.371121 0.022063 0.073832 1.0000\n O O12 1.0 0.128879 0.02206300000000003 0.573832 1.0000\n O O13 1.0 0.612254 0.255306 0.355641 1.0000\n O O14 1.0 0.887746 0.2553060000000001 0.855641 1.0000\n O O15 1.0 0.387746 0.7446939999999999 0.644359 1.0000\n O O16 1.0 0.112254 0.7446939999999999 0.144359 1.0000\n O O17 1.0 0.526228 0.77948 0.389459 1.0000\n O O18 1.0 0.973772 0.7794799999999997 0.8894590000000001 1.0000\n O O19 1.0 0.473772 0.22052000000000002 0.610541 1.0000\n O O20 1.0 0.026228000000000005 0.22052000000000002 0.11054099999999999 1.0000\n Ru Ru1 1.0 0.203153712 0.5234262180000001 0.633720522 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b829382d-494e-4c57-9130-54c5a4b706e7", "mp_id": "mp-558595", "action_prompt": "Insert a Am atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.43 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Ru3Cl2O12\n_chemical_formula_sum \"Ba6 Ru3 Cl2 O12\"\n_cell_length_a 5.918419\n_cell_length_b 5.91841994\n_cell_length_c 15.047761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.6666670000000001 0.333333 0.636704 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.363296 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.7860400000000003 1.0000\n Ba Ba4 1.0 0.6666670000000001 0.333333 0.919404 1.0000\n Ba Ba5 1.0 0.333333 0.666667 0.080596 1.0000\n Ba Ba6 1.0 0.6666670000000001 0.333333 0.2139600000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.17494800000000008 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Ru Ru3 1.0 0.0 0.0 0.825052 1.0000\n Cl Cl1 1.0 0.333333 0.666667 0.5769640000000004 1.0000\n Cl Cl2 1.0 0.6666670000000001 0.333333 0.423036 1.0000\n O O1 1.0 0.8407820000000001 0.159218 0.759529 1.0000\n O O2 1.0 0.154693 0.309385 0.9170320000000003 1.0000\n O O3 1.0 0.8453070000000001 0.154693 0.08296800000000004 1.0000\n O O4 1.0 0.15469300000000008 0.8453070000000001 0.9170320000000003 1.0000\n O O5 1.0 0.8453070000000001 0.690615 0.08296800000000004 1.0000\n O O6 1.0 0.6906150000000001 0.8453070000000001 0.9170320000000003 1.0000\n O O7 1.0 0.318436 0.159218 0.759529 1.0000\n O O8 1.0 0.3093850000000001 0.154693 0.08296800000000004 1.0000\n O O9 1.0 0.681564 0.840782 0.24047100000000007 1.0000\n O O10 1.0 0.15921800000000005 0.840782 0.24047100000000007 1.0000\n O O11 1.0 0.159218 0.318436 0.24047100000000007 1.0000\n O O12 1.0 0.8407820000000001 0.681564 0.759529 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Ru3Cl2O12Am\n_chemical_formula_sum \"Ba6 Ru3 Cl2 O12 Am1\"\n_cell_length_a 5.918419\n_cell_length_b 5.91841994\n_cell_length_c 15.047761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.6666670000000001 0.333333 0.636704 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.363296 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.7860400000000003 1.0000\n Ba Ba4 1.0 0.6666670000000001 0.333333 0.919404 1.0000\n Ba Ba5 1.0 0.333333 0.666667 0.080596 1.0000\n Ba Ba6 1.0 0.6666670000000001 0.333333 0.2139600000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.17494800000000008 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Ru Ru3 1.0 0.0 0.0 0.825052 1.0000\n Cl Cl1 1.0 0.333333 0.666667 0.5769640000000004 1.0000\n Cl Cl2 1.0 0.6666670000000001 0.333333 0.423036 1.0000\n O O1 1.0 0.8407820000000001 0.159218 0.759529 1.0000\n O O2 1.0 0.154693 0.309385 0.9170320000000003 1.0000\n O O3 1.0 0.8453070000000001 0.154693 0.08296800000000004 1.0000\n O O4 1.0 0.15469300000000008 0.8453070000000001 0.9170320000000003 1.0000\n O O5 1.0 0.8453070000000001 0.690615 0.08296800000000004 1.0000\n O O6 1.0 0.6906150000000001 0.8453070000000001 0.9170320000000003 1.0000\n O O7 1.0 0.318436 0.159218 0.759529 1.0000\n O O8 1.0 0.3093850000000001 0.154693 0.08296800000000004 1.0000\n O O9 1.0 0.681564 0.840782 0.24047100000000007 1.0000\n O O10 1.0 0.15921800000000005 0.840782 0.24047100000000007 1.0000\n O O11 1.0 0.159218 0.318436 0.24047100000000007 1.0000\n O O12 1.0 0.8407820000000001 0.681564 0.759529 1.0000\n Am Am1 1.0 0.050999949 0.10200005100000001 0.08827549200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b30d7544-c96d-4a10-8807-81e51f40f752", "mp_id": "mp-675770", "action_prompt": "Insert a Pr atom in the line between atoms at indices 7 and 4, and the inserted atom must be 0.91 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd3U2O10\n_chemical_formula_sum \"Nd3 U2 O10\"\n_cell_length_a 6.5796035\n_cell_length_b 6.5796035\n_cell_length_c 8.478072710000001\n_cell_angle_alpha 51.801004170000006\n_cell_angle_beta 51.801004170000006\n_cell_angle_gamma 49.088607059999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.39910830000000014 0.3991082999999999 0.9027651300000001 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd3 1.0 0.6008916999999998 0.6008916999999999 0.09723487000000003 1.0000\n U U1 1.0 0.19336224999999993 0.19336224999999987 0.7076306300000003 1.0000\n U U2 1.0 0.8066377499999996 0.80663775 0.29236937 1.0000\n O O1 1.0 0.22507898000000007 0.7749210199999998 0.0 1.0000\n O O2 1.0 0.86198462 0.35400619999999994 0.6091833500000001 1.0000\n O O3 1.0 0.47087962999999994 0.9449910999999999 0.21296271 1.0000\n O O4 1.0 0.77492102 0.22507897999999998 0.0 1.0000\n O O5 1.0 0.0550089000000001 0.52912037 0.78703729 1.0000\n O O6 1.0 0.3540062000000001 0.8619846199999998 0.6091833500000001 1.0000\n O O7 1.0 0.9449911000000001 0.47087962999999994 0.21296271 1.0000\n O O8 1.0 0.6459938000000002 0.13801537999999994 0.39081665 1.0000\n O O9 1.0 0.52912037 0.05500890000000001 0.78703729 1.0000\n O O10 1.0 0.13801538 0.6459938 0.39081665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd3U2O10Pr\n_chemical_formula_sum \"Nd3 U2 O10 Pr1\"\n_cell_length_a 6.5796035\n_cell_length_b 6.5796035\n_cell_length_c 8.478072710000001\n_cell_angle_alpha 51.801004170000006\n_cell_angle_beta 51.801004170000006\n_cell_angle_gamma 49.088607059999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.39910830000000014 0.3991082999999999 0.9027651300000001 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nd Nd3 1.0 0.6008916999999998 0.6008916999999999 0.09723487000000003 1.0000\n U U1 1.0 0.19336224999999993 0.19336224999999987 0.7076306300000003 1.0000\n U U2 1.0 0.8066377499999996 0.80663775 0.29236937 1.0000\n O O1 1.0 0.22507898000000007 0.7749210199999998 0.0 1.0000\n O O2 1.0 0.86198462 0.35400619999999994 0.6091833500000001 1.0000\n O O3 1.0 0.47087962999999994 0.9449910999999999 0.21296271 1.0000\n O O4 1.0 0.77492102 0.22507897999999998 0.0 1.0000\n O O5 1.0 0.0550089000000001 0.52912037 0.78703729 1.0000\n O O6 1.0 0.3540062000000001 0.8619846199999998 0.6091833500000001 1.0000\n O O7 1.0 0.9449911000000001 0.47087962999999994 0.21296271 1.0000\n O O8 1.0 0.6459938000000002 0.13801537999999994 0.39081665 1.0000\n O O9 1.0 0.52912037 0.05500890000000001 0.78703729 1.0000\n O O10 1.0 0.13801538 0.6459938 0.39081665 1.0000\n Pr Pr1 1.0 0.6139125891199997 0.8860525729000001 0.24678994716000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d8429af-e448-4d1f-9f81-e73f82628e7b", "mp_id": "mp-1041539", "action_prompt": "Insert a Nd atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.78 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Zn2O8\n_chemical_formula_sum \"Ti4 Zn2 O8\"\n_cell_length_a 6.1031153\n_cell_length_b 6.103115300000001\n_cell_length_c 6.1031153\n_cell_angle_alpha 121.13934974\n_cell_angle_beta 119.7363984\n_cell_angle_gamma 89.24758957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13106 0.8810599999999997 0.25 1.0000\n Ti Ti2 1.0 0.86894 0.11893999999999999 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.7417480000000002 0.24977399999999997 0.008025999999999998 1.0000\n O O2 1.0 0.734929 0.24407299999999993 0.49085599999999996 1.0000\n O O3 1.0 0.7417480000000002 0.733722 0.491974 1.0000\n O O4 1.0 0.253217 0.244073 0.009144 1.0000\n O O5 1.0 0.746783 0.7559269999999999 0.9908559999999998 1.0000\n O O6 1.0 0.265071 0.755927 0.5091439999999998 1.0000\n O O7 1.0 0.258252 0.266278 0.508026 1.0000\n O O8 1.0 0.2582519999999999 0.750226 0.9919739999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Zn2O8Nd\n_chemical_formula_sum \"Ti4 Zn2 O8 Nd1\"\n_cell_length_a 6.1031153\n_cell_length_b 6.103115300000001\n_cell_length_c 6.1031153\n_cell_angle_alpha 121.13934974\n_cell_angle_beta 119.7363984\n_cell_angle_gamma 89.24758957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13106 0.8810599999999997 0.25 1.0000\n Ti Ti2 1.0 0.86894 0.11893999999999999 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.7417480000000002 0.24977399999999997 0.008025999999999998 1.0000\n O O2 1.0 0.734929 0.24407299999999993 0.49085599999999996 1.0000\n O O3 1.0 0.7417480000000002 0.733722 0.491974 1.0000\n O O4 1.0 0.253217 0.244073 0.009144 1.0000\n O O5 1.0 0.746783 0.7559269999999999 0.9908559999999998 1.0000\n O O6 1.0 0.265071 0.755927 0.5091439999999998 1.0000\n O O7 1.0 0.258252 0.266278 0.508026 1.0000\n O O8 1.0 0.2582519999999999 0.750226 0.9919739999999999 1.0000\n Nd Nd1 1.0 0.05274912899999994 0.5509294729999998 0.5018196559999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "037a1867-14ac-4be4-812e-e8d9eb441080", "mp_id": "mp-770874", "action_prompt": "Insert a Es atom in the line between atoms at indices 31 and 7, and the inserted atom must be 3.73 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32Es\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32 Es1\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n Es Es1 1.0 0.7219620940000001 0.6980628460000002 0.22360035300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49bb3962-c4a7-4c10-a5cb-bc74b41742f7", "mp_id": "mp-1252807", "action_prompt": "Insert a B atom in the line between atoms at indices 24 and 6, and the inserted atom must be 2.24 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Al2Ga2Co4O14\n_chemical_formula_sum \"Sr4 Al2 Ga2 Co4 O14\"\n_cell_length_a 5.43339978\n_cell_length_b 5.63672228\n_cell_length_c 11.76159832\n_cell_angle_alpha 103.73141681999999\n_cell_angle_beta 103.37081140999999\n_cell_angle_gamma 90.02855502000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.149993 0.172653 0.299121 1.0000\n Sr Sr2 1.0 0.85152 0.827226 0.701511 1.0000\n Sr Sr3 1.0 0.651028 0.62239 0.299906 1.0000\n Sr Sr4 1.0 0.350318 0.376074 0.70134 1.0000\n Al Al1 1.0 0.503323 0.499503 0.001476 1.0000\n Al Al2 1.0 0.0034419999999999997 0.000549 0.00121 1.0000\n Ga Ga1 1.0 0.21846099999999996 0.821908 0.501091 1.0000\n Ga Ga2 1.0 0.717963 0.17753900000000003 0.49854800000000005 1.0000\n Co Co1 1.0 0.438383 0.94328 0.869074 1.0000\n Co Co2 1.0 0.071435 0.574008 0.132814 1.0000\n Co Co3 1.0 0.9391020000000002 0.42865100000000006 0.8732380000000001 1.0000\n Co Co4 1.0 0.571288 0.056218 0.134722 1.0000\n O O1 1.0 0.873008 0.227268 0.10716900000000001 1.0000\n O O2 1.0 0.872413 0.87658 0.500044 1.0000\n O O3 1.0 0.373422 0.378084 0.107779 1.0000\n O O4 1.0 0.8576039999999999 0.37634899999999993 0.650451 1.0000\n O O5 1.0 0.614495 0.276373 0.884975 1.0000\n O O6 1.0 0.11343699999999998 0.1095919999999999 0.885069 1.0000\n O O7 1.0 0.373099 0.12256400000000003 0.500342 1.0000\n O O8 1.0 0.267242 0.620126 0.894584 1.0000\n O O9 1.0 0.7683369999999999 0.7725619999999999 0.894542 1.0000\n O O10 1.0 0.355041 0.7854629999999999 0.656545 1.0000\n O O11 1.0 0.20109299999999997 0.625707 0.34707 1.0000\n O O12 1.0 0.697276 0.21199 0.342669 1.0000\n O O13 1.0 0.728996 0.723789 0.117556 1.0000\n O O14 1.0 0.22895099999999996 0.890884 0.116945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Al2Ga2Co4O14B\n_chemical_formula_sum \"Sr4 Al2 Ga2 Co4 O14 B1\"\n_cell_length_a 5.43339978\n_cell_length_b 5.63672228\n_cell_length_c 11.76159832\n_cell_angle_alpha 103.73141681999999\n_cell_angle_beta 103.37081140999999\n_cell_angle_gamma 90.02855502000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.149993 0.172653 0.299121 1.0000\n Sr Sr2 1.0 0.85152 0.827226 0.701511 1.0000\n Sr Sr3 1.0 0.651028 0.62239 0.299906 1.0000\n Sr Sr4 1.0 0.350318 0.376074 0.70134 1.0000\n Al Al1 1.0 0.503323 0.499503 0.001476 1.0000\n Al Al2 1.0 0.0034419999999999997 0.000549 0.00121 1.0000\n Ga Ga1 1.0 0.21846099999999996 0.821908 0.501091 1.0000\n Ga Ga2 1.0 0.717963 0.17753900000000003 0.49854800000000005 1.0000\n Co Co1 1.0 0.438383 0.94328 0.869074 1.0000\n Co Co2 1.0 0.071435 0.574008 0.132814 1.0000\n Co Co3 1.0 0.9391020000000002 0.42865100000000006 0.8732380000000001 1.0000\n Co Co4 1.0 0.571288 0.056218 0.134722 1.0000\n O O1 1.0 0.873008 0.227268 0.10716900000000001 1.0000\n O O2 1.0 0.872413 0.87658 0.500044 1.0000\n O O3 1.0 0.373422 0.378084 0.107779 1.0000\n O O4 1.0 0.8576039999999999 0.37634899999999993 0.650451 1.0000\n O O5 1.0 0.614495 0.276373 0.884975 1.0000\n O O6 1.0 0.11343699999999998 0.1095919999999999 0.885069 1.0000\n O O7 1.0 0.373099 0.12256400000000003 0.500342 1.0000\n O O8 1.0 0.267242 0.620126 0.894584 1.0000\n O O9 1.0 0.7683369999999999 0.7725619999999999 0.894542 1.0000\n O O10 1.0 0.355041 0.7854629999999999 0.656545 1.0000\n O O11 1.0 0.20109299999999997 0.625707 0.34707 1.0000\n O O12 1.0 0.697276 0.21199 0.342669 1.0000\n O O13 1.0 0.728996 0.723789 0.117556 1.0000\n O O14 1.0 0.22895099999999996 0.890884 0.116945 1.0000\n B B1 1.0 0.52988735 0.76205541 0.26713465 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91672a01-5bf9-43b8-b164-bc5ab0c981bc", "mp_id": "mp-752963", "action_prompt": "Insert a As atom in the line between atoms at indices 7 and 16, and the inserted atom must be 1.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti3Ni3O12\n_chemical_formula_sum \"Li4 Ti3 Ni3 O12\"\n_cell_length_a 5.21179628\n_cell_length_b 7.62971581\n_cell_length_c 5.56986462\n_cell_angle_alpha 68.58211896\n_cell_angle_beta 89.97362202\n_cell_angle_gamma 95.94842560000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6705436600000001 0.6639559500000002 0.17473443 1.0000\n Li Li2 1.0 0.35307708000000015 0.3196021500000003 0.83795616 1.0000\n Li Li3 1.0 0.16600044 0.66661342 0.91559197 1.0000\n Li Li4 1.0 0.9790158900000001 0.015093279999999999 0.48955219000000005 1.0000\n Ti Ti1 1.0 0.8236578800000002 0.32451554 0.0861874 1.0000\n Ti Ti2 1.0 0.50927531 0.00875961 0.74448036 1.0000\n Ti Ti3 1.0 0.16745918 0.66705024 0.40648508000000005 1.0000\n Ni Ni1 1.0 0.66680925 0.66667486 0.66863045 1.0000\n Ni Ni2 1.0 0.33373096 0.33278021 0.33533527 1.0000\n Ni Ni3 1.0 0.9985617700000001 0.00086873 0.00138877 1.0000\n O O1 1.0 0.9573931400000001 0.5277513200000001 0.74408457 1.0000\n O O2 1.0 0.87301029 0.8140643900000002 0.3539355 1.0000\n O O3 1.0 0.79967064 0.84579319 0.8254904600000001 1.0000\n O O4 1.0 0.68449678 0.15694571999999998 0.91777069 1.0000\n O O5 1.0 0.64877568 0.17632145 0.40814666 1.0000\n O O6 1.0 0.53329346 0.48727808 0.0043006 1.0000\n O O7 1.0 0.46083584000000005 0.51932304 0.50076242 1.0000\n O O8 1.0 0.3762329300000001 0.80557787 0.60524961 1.0000\n O O9 1.0 0.30570585 0.83949766 0.07684841 1.0000\n O O10 1.0 0.20998038000000002 0.13794304 0.67461568 1.0000\n O O11 1.0 0.12308065 0.19558556 0.14572251 1.0000\n O O12 1.0 0.02606293000000001 0.49467169000000005 0.24939782 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3Ni3O12As\n_chemical_formula_sum \"Li4 Ti3 Ni3 O12 As1\"\n_cell_length_a 5.21179628\n_cell_length_b 7.62971581\n_cell_length_c 5.56986462\n_cell_angle_alpha 68.58211896\n_cell_angle_beta 89.97362202\n_cell_angle_gamma 95.94842560000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6705436600000001 0.6639559500000002 0.17473443 1.0000\n Li Li2 1.0 0.35307708000000015 0.3196021500000003 0.83795616 1.0000\n Li Li3 1.0 0.16600044 0.66661342 0.91559197 1.0000\n Li Li4 1.0 0.9790158900000001 0.015093279999999999 0.48955219000000005 1.0000\n Ti Ti1 1.0 0.8236578800000002 0.32451554 0.0861874 1.0000\n Ti Ti2 1.0 0.50927531 0.00875961 0.74448036 1.0000\n Ti Ti3 1.0 0.16745918 0.66705024 0.40648508000000005 1.0000\n Ni Ni1 1.0 0.66680925 0.66667486 0.66863045 1.0000\n Ni Ni2 1.0 0.33373096 0.33278021 0.33533527 1.0000\n Ni Ni3 1.0 0.9985617700000001 0.00086873 0.00138877 1.0000\n O O1 1.0 0.9573931400000001 0.5277513200000001 0.74408457 1.0000\n O O2 1.0 0.87301029 0.8140643900000002 0.3539355 1.0000\n O O3 1.0 0.79967064 0.84579319 0.8254904600000001 1.0000\n O O4 1.0 0.68449678 0.15694571999999998 0.91777069 1.0000\n O O5 1.0 0.64877568 0.17632145 0.40814666 1.0000\n O O6 1.0 0.53329346 0.48727808 0.0043006 1.0000\n O O7 1.0 0.46083584000000005 0.51932304 0.50076242 1.0000\n O O8 1.0 0.3762329300000001 0.80557787 0.60524961 1.0000\n O O9 1.0 0.30570585 0.83949766 0.07684841 1.0000\n O O10 1.0 0.20998038000000002 0.13794304 0.67461568 1.0000\n O O11 1.0 0.12308065 0.19558556 0.14572251 1.0000\n O O12 1.0 0.02606293000000001 0.49467169000000005 0.24939782 1.0000\n As As1 1.0 0.56093891726 0.5909360245199999 0.58234628258 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e96e61cb-abcf-42b8-89cf-cb96a0cbc3b6", "mp_id": "mp-760650", "action_prompt": "Insert a Sb atom in the line between atoms at indices 21 and 1, and the inserted atom must be 1.15 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Bi2P4O16\n_chemical_formula_sum \"Li6 Bi2 P4 O16\"\n_cell_length_a 5.20425907\n_cell_length_b 5.20425907\n_cell_length_c 15.14421391\n_cell_angle_alpha 83.44138098\n_cell_angle_beta 83.44138098\n_cell_angle_gamma 54.37259545\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353712 0.293869 0.179674 1.0000\n Li Li2 1.0 0.2938689999999996 0.35371199999999997 0.679674 1.0000\n Li Li3 1.0 0.706131 0.6462879999999996 0.320326 1.0000\n Li Li4 1.0 0.646288 0.706131 0.820326 1.0000\n Li Li5 1.0 0.04915300000000014 0.9508469999999999 0.25 1.0000\n Li Li6 1.0 0.950847 0.04915299999999997 0.7500000000000001 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi2 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.37615399999999993 0.311586 0.374043 1.0000\n P P2 1.0 0.31158600000000003 0.376154 0.874043 1.0000\n P P3 1.0 0.6884139999999999 0.623846 0.125957 1.0000\n P P4 1.0 0.6238459999999998 0.688414 0.625957 1.0000\n O O1 1.0 0.726073 0.21248500000000003 0.352324 1.0000\n O O2 1.0 0.21248500000000003 0.726073 0.852324 1.0000\n O O3 1.0 0.253292 0.49326499999999995 0.459263 1.0000\n O O4 1.0 0.49326499999999956 0.253292 0.959263 1.0000\n O O5 1.0 0.16529500000000003 0.511151 0.294829 1.0000\n O O6 1.0 0.9946849999999998 0.615943 0.107212 1.0000\n O O7 1.0 0.5111509999999999 0.165295 0.794829 1.0000\n O O8 1.0 0.6159429999999998 0.9946849999999999 0.607212 1.0000\n O O9 1.0 0.384057 0.005314999999999999 0.392788 1.0000\n O O10 1.0 0.48884900000000003 0.834705 0.205171 1.0000\n O O11 1.0 0.005315000000000002 0.384057 0.892788 1.0000\n O O12 1.0 0.834705 0.4888489999999999 0.705171 1.0000\n O O13 1.0 0.506735 0.746708 0.040737 1.0000\n O O14 1.0 0.7467080000000001 0.506735 0.540737 1.0000\n O O15 1.0 0.7875150000000002 0.273927 0.14767599999999997 1.0000\n O O16 1.0 0.2739269999999999 0.787515 0.647676 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Bi2P4O16Sb\n_chemical_formula_sum \"Li6 Bi2 P4 O16 Sb1\"\n_cell_length_a 5.20425907\n_cell_length_b 5.20425907\n_cell_length_c 15.14421391\n_cell_angle_alpha 83.44138098\n_cell_angle_beta 83.44138098\n_cell_angle_gamma 54.37259545\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353712 0.293869 0.179674 1.0000\n Li Li2 1.0 0.2938689999999996 0.35371199999999997 0.679674 1.0000\n Li Li3 1.0 0.706131 0.6462879999999996 0.320326 1.0000\n Li Li4 1.0 0.646288 0.706131 0.820326 1.0000\n Li Li5 1.0 0.04915300000000014 0.9508469999999999 0.25 1.0000\n Li Li6 1.0 0.950847 0.04915299999999997 0.7500000000000001 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi2 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.37615399999999993 0.311586 0.374043 1.0000\n P P2 1.0 0.31158600000000003 0.376154 0.874043 1.0000\n P P3 1.0 0.6884139999999999 0.623846 0.125957 1.0000\n P P4 1.0 0.6238459999999998 0.688414 0.625957 1.0000\n O O1 1.0 0.726073 0.21248500000000003 0.352324 1.0000\n O O2 1.0 0.21248500000000003 0.726073 0.852324 1.0000\n O O3 1.0 0.253292 0.49326499999999995 0.459263 1.0000\n O O4 1.0 0.49326499999999956 0.253292 0.959263 1.0000\n O O5 1.0 0.16529500000000003 0.511151 0.294829 1.0000\n O O6 1.0 0.9946849999999998 0.615943 0.107212 1.0000\n O O7 1.0 0.5111509999999999 0.165295 0.794829 1.0000\n O O8 1.0 0.6159429999999998 0.9946849999999999 0.607212 1.0000\n O O9 1.0 0.384057 0.005314999999999999 0.392788 1.0000\n O O10 1.0 0.48884900000000003 0.834705 0.205171 1.0000\n O O11 1.0 0.005315000000000002 0.384057 0.892788 1.0000\n O O12 1.0 0.834705 0.4888489999999999 0.705171 1.0000\n O O13 1.0 0.506735 0.746708 0.040737 1.0000\n O O14 1.0 0.7467080000000001 0.506735 0.540737 1.0000\n O O15 1.0 0.7875150000000002 0.273927 0.14767599999999997 1.0000\n O O16 1.0 0.2739269999999999 0.787515 0.647676 1.0000\n Sb Sb1 1.0 0.45901706 0.761113071 0.277769959 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49c66d71-1694-4aa0-874a-a5566c181c36", "mp_id": "mp-1520689", "action_prompt": "Insert a Ar atom in the line between atoms at indices 1 and 8, and the inserted atom must be 3.41 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSrTi4O12\n_chemical_formula_sum \"Ba1 Sr1 Ti4 O12\"\n_cell_length_a 5.5757866\n_cell_length_b 5.5757866\n_cell_length_c 7.87964887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.74800589 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.25199411 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.0 0.74800589 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25199411 1.0000\n O O1 1.0 0.24725228999999999 0.24725228999999999 0.74521938 1.0000\n O O2 1.0 0.24725228999999999 0.24725228999999999 0.2547806200000001 1.0000\n O O3 1.0 0.75274771 0.75274771 0.74521938 1.0000\n O O4 1.0 0.75274771 0.75274771 0.2547806200000001 1.0000\n O O5 1.0 0.75274771 0.24725228999999999 0.74521938 1.0000\n O O6 1.0 0.75274771 0.24725228999999999 0.2547806200000001 1.0000\n O O7 1.0 0.24725228999999999 0.75274771 0.74521938 1.0000\n O O8 1.0 0.24725228999999999 0.75274771 0.2547806200000001 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSrTi4O12Ar\n_chemical_formula_sum \"Ba1 Sr1 Ti4 O12 Ar1\"\n_cell_length_a 5.5757866\n_cell_length_b 5.5757866\n_cell_length_c 7.87964887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.74800589 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.25199411 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.0 0.74800589 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25199411 1.0000\n O O1 1.0 0.24725228999999999 0.24725228999999999 0.74521938 1.0000\n O O2 1.0 0.24725228999999999 0.24725228999999999 0.2547806200000001 1.0000\n O O3 1.0 0.75274771 0.75274771 0.74521938 1.0000\n O O4 1.0 0.75274771 0.75274771 0.2547806200000001 1.0000\n O O5 1.0 0.75274771 0.24725228999999999 0.74521938 1.0000\n O O6 1.0 0.75274771 0.24725228999999999 0.2547806200000001 1.0000\n O O7 1.0 0.24725228999999999 0.75274771 0.74521938 1.0000\n O O8 1.0 0.24725228999999999 0.75274771 0.2547806200000001 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ar Ar1 1.0 0.4117529973700001 0.4117529973700001 0.63413500086 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5914446-aeab-49d4-a15a-eda2f1996363", "mp_id": "mp-753442", "action_prompt": "Insert a Pb atom in the line between atoms at indices 2 and 7, and the inserted atom must be 2.58 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Co4O16\n_chemical_formula_sum \"Cr4 Co4 O16\"\n_cell_length_a 4.951287\n_cell_length_b 6.083637\n_cell_length_c 10.46366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4079519999999999 0.7500000000000002 0.4058110000000001 1.0000\n Cr Cr2 1.0 0.09204800000000002 0.7500000000000002 0.9058110000000001 1.0000\n Cr Cr3 1.0 0.9079520000000001 0.25 0.094189 1.0000\n Cr Cr4 1.0 0.592048 0.25 0.594189 1.0000\n Co Co1 1.0 0.973406 0.7500000000000002 0.23090900000000003 1.0000\n Co Co2 1.0 0.526594 0.7500000000000002 0.730909 1.0000\n Co Co3 1.0 0.473406 0.25 0.269091 1.0000\n Co Co4 1.0 0.026594 0.25 0.7690910000000002 1.0000\n O O1 1.0 0.27367 0.530882 0.328252 1.0000\n O O2 1.0 0.22632999999999998 0.530882 0.8282520000000001 1.0000\n O O3 1.0 0.169471 0.7500000000000002 0.059672 1.0000\n O O4 1.0 0.737971 0.7500000000000002 0.389091 1.0000\n O O5 1.0 0.762029 0.7500000000000002 0.889091 1.0000\n O O6 1.0 0.330529 0.7500000000000002 0.5596720000000001 1.0000\n O O7 1.0 0.27367 0.969118 0.328252 1.0000\n O O8 1.0 0.22632999999999998 0.969118 0.8282520000000001 1.0000\n O O9 1.0 0.72633 0.030882 0.671748 1.0000\n O O10 1.0 0.77367 0.030882 0.171748 1.0000\n O O11 1.0 0.8305290000000001 0.25 0.9403280000000002 1.0000\n O O12 1.0 0.669471 0.25 0.44032800000000005 1.0000\n O O13 1.0 0.237971 0.25 0.110909 1.0000\n O O14 1.0 0.262029 0.25 0.610909 1.0000\n O O15 1.0 0.77367 0.4691180000000001 0.171748 1.0000\n O O16 1.0 0.72633 0.4691180000000001 0.671748 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Co4O16Pb\n_chemical_formula_sum \"Cr4 Co4 O16 Pb1\"\n_cell_length_a 4.951287\n_cell_length_b 6.083637\n_cell_length_c 10.46366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4079519999999999 0.7500000000000002 0.4058110000000001 1.0000\n Cr Cr2 1.0 0.09204800000000002 0.7500000000000002 0.9058110000000001 1.0000\n Cr Cr3 1.0 0.9079520000000001 0.25 0.094189 1.0000\n Cr Cr4 1.0 0.592048 0.25 0.594189 1.0000\n Co Co1 1.0 0.973406 0.7500000000000002 0.23090900000000003 1.0000\n Co Co2 1.0 0.526594 0.7500000000000002 0.730909 1.0000\n Co Co3 1.0 0.473406 0.25 0.269091 1.0000\n Co Co4 1.0 0.026594 0.25 0.7690910000000002 1.0000\n O O1 1.0 0.27367 0.530882 0.328252 1.0000\n O O2 1.0 0.22632999999999998 0.530882 0.8282520000000001 1.0000\n O O3 1.0 0.169471 0.7500000000000002 0.059672 1.0000\n O O4 1.0 0.737971 0.7500000000000002 0.389091 1.0000\n O O5 1.0 0.762029 0.7500000000000002 0.889091 1.0000\n O O6 1.0 0.330529 0.7500000000000002 0.5596720000000001 1.0000\n O O7 1.0 0.27367 0.969118 0.328252 1.0000\n O O8 1.0 0.22632999999999998 0.969118 0.8282520000000001 1.0000\n O O9 1.0 0.72633 0.030882 0.671748 1.0000\n O O10 1.0 0.77367 0.030882 0.171748 1.0000\n O O11 1.0 0.8305290000000001 0.25 0.9403280000000002 1.0000\n O O12 1.0 0.669471 0.25 0.44032800000000005 1.0000\n O O13 1.0 0.237971 0.25 0.110909 1.0000\n O O14 1.0 0.262029 0.25 0.610909 1.0000\n O O15 1.0 0.77367 0.4691180000000001 0.171748 1.0000\n O O16 1.0 0.72633 0.4691180000000001 0.671748 1.0000\n Pb Pb1 1.0 0.633849662 0.25 0.3040835220000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "211bec7a-64b8-4961-a697-6b94489d4ac7", "mp_id": "mp-1218036", "action_prompt": "Insert a Ru atom in the line between atoms at indices 12 and 15, and the inserted atom must be 5.62 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8VC4S8\n_chemical_formula_sum \"Ta8 V1 C4 S8\"\n_cell_length_a 9.39611043\n_cell_length_b 9.39611043\n_cell_length_c 9.39611066\n_cell_angle_alpha 41.33561769\n_cell_angle_beta 41.33561769\n_cell_angle_gamma 41.33562008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8775559999999993 0.8775560000000003 0.877556 1.0000\n Ta Ta2 1.0 0.8796369999999998 0.377743 0.377743 1.0000\n Ta Ta3 1.0 0.37774299999999994 0.879637 0.377743 1.0000\n Ta Ta4 1.0 0.377743 0.37774299999999994 0.879637 1.0000\n Ta Ta5 1.0 0.12244399999999998 0.12244399999999998 0.12244399999999998 1.0000\n Ta Ta6 1.0 0.12036300000000003 0.622257 0.622257 1.0000\n Ta Ta7 1.0 0.622257 0.120363 0.622257 1.0000\n Ta Ta8 1.0 0.6222570000000001 0.622257 0.12036299999999998 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C2 1.0 4.7263089675081925e-17 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n C C4 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.7254310000000002 0.7254310000000002 0.7254309999999999 1.0000\n S S2 1.0 0.7218679999999998 0.22510900000000006 0.22510899999999998 1.0000\n S S3 1.0 0.22510899999999998 0.721868 0.22510899999999998 1.0000\n S S4 1.0 0.22510899999999992 0.22510900000000003 0.721868 1.0000\n S S5 1.0 0.27456899999999995 0.27456900000000006 0.274569 1.0000\n S S6 1.0 0.27813200000000005 0.774891 0.774891 1.0000\n S S7 1.0 0.774891 0.2781320000000001 0.774891 1.0000\n S S8 1.0 0.7748909999999999 0.774891 0.278132 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8VC4S8Ru\n_chemical_formula_sum \"Ta8 V1 C4 S8 Ru1\"\n_cell_length_a 9.39611043\n_cell_length_b 9.39611043\n_cell_length_c 9.39611066\n_cell_angle_alpha 41.33561769\n_cell_angle_beta 41.33561769\n_cell_angle_gamma 41.33562008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8775559999999993 0.8775560000000003 0.877556 1.0000\n Ta Ta2 1.0 0.8796369999999998 0.377743 0.377743 1.0000\n Ta Ta3 1.0 0.37774299999999994 0.879637 0.377743 1.0000\n Ta Ta4 1.0 0.377743 0.37774299999999994 0.879637 1.0000\n Ta Ta5 1.0 0.12244399999999998 0.12244399999999998 0.12244399999999998 1.0000\n Ta Ta6 1.0 0.12036300000000003 0.622257 0.622257 1.0000\n Ta Ta7 1.0 0.622257 0.120363 0.622257 1.0000\n Ta Ta8 1.0 0.6222570000000001 0.622257 0.12036299999999998 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C2 1.0 4.7263089675081925e-17 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n C C4 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.7254310000000002 0.7254310000000002 0.7254309999999999 1.0000\n S S2 1.0 0.7218679999999998 0.22510900000000006 0.22510899999999998 1.0000\n S S3 1.0 0.22510899999999998 0.721868 0.22510899999999998 1.0000\n S S4 1.0 0.22510899999999992 0.22510900000000003 0.721868 1.0000\n S S5 1.0 0.27456899999999995 0.27456900000000006 0.274569 1.0000\n S S6 1.0 0.27813200000000005 0.774891 0.774891 1.0000\n S S7 1.0 0.774891 0.2781320000000001 0.774891 1.0000\n S S8 1.0 0.7748909999999999 0.774891 0.278132 1.0000\n Ru Ru1 1.0 0.2677171050000002 0.6099784599999999 0.19021710499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c859c570-d4cc-46a9-aed1-64eed1da2627", "mp_id": "mp-696656", "action_prompt": "Insert a Bi atom in the line between atoms at indices 4 and 27, and the inserted atom must be 2.70 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural B4H16O8F12\n_chemical_formula_sum \"B4 H16 O8 F12\"\n_cell_length_a 7.43387\n_cell_length_b 5.643563\n_cell_length_c 8.77295044\n_cell_angle_alpha 89.9492871\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.6918759999999997 0.7463630000000001 0.920161 1.0000\n B B2 1.0 0.19187599999999996 0.253637 0.579839 1.0000\n B B3 1.0 0.30812399999999984 0.253637 0.079839 1.0000\n B B4 1.0 0.8081239999999996 0.7463630000000001 0.420161 1.0000\n H H1 1.0 0.786834 0.402649 0.006389 1.0000\n H H2 1.0 0.286834 0.597351 0.493611 1.0000\n H H3 1.0 0.21316599999999997 0.597351 0.993611 1.0000\n H H4 1.0 0.713166 0.402649 0.506389 1.0000\n H H5 1.0 0.744785 0.400599 0.816474 1.0000\n H H6 1.0 0.244785 0.599401 0.683526 1.0000\n H H7 1.0 0.255215 0.599401 0.183526 1.0000\n H H8 1.0 0.755215 0.400599 0.316474 1.0000\n H H9 1.0 0.7250879999999996 0.115913 0.162527 1.0000\n H H10 1.0 0.225088 0.8840870000000001 0.337473 1.0000\n H H11 1.0 0.274912 0.8840870000000001 0.837473 1.0000\n H H12 1.0 0.7749119999999997 0.115913 0.662527 1.0000\n H H13 1.0 0.9310649999999997 0.17789200000000002 0.170823 1.0000\n H H14 1.0 0.431065 0.822108 0.329177 1.0000\n H H15 1.0 0.068935 0.822108 0.829177 1.0000\n H H16 1.0 0.5689349999999996 0.17789200000000002 0.670823 1.0000\n O O1 1.0 0.776816 0.500228 0.90907 1.0000\n O O2 1.0 0.27681599999999995 0.4997720000000001 0.59093 1.0000\n O O3 1.0 0.2231839999999999 0.4997720000000001 0.09093 1.0000\n O O4 1.0 0.723184 0.500228 0.40907 1.0000\n O O5 1.0 0.8103279999999997 0.249656 0.165633 1.0000\n O O6 1.0 0.310328 0.750344 0.334367 1.0000\n O O7 1.0 0.189672 0.750344 0.834367 1.0000\n O O8 1.0 0.6896719999999996 0.249656 0.665633 1.0000\n F F1 1.0 0.563699 0.767847 0.804658 1.0000\n F F2 1.0 0.06369899999999999 0.232153 0.695342 1.0000\n F F3 1.0 0.43630099999999983 0.232153 0.195342 1.0000\n F F4 1.0 0.936301 0.767847 0.304658 1.0000\n F F5 1.0 0.616199 0.771704 0.065125 1.0000\n F F6 1.0 0.11619899999999998 0.22829600000000005 0.434875 1.0000\n F F7 1.0 0.383801 0.22829600000000005 0.934875 1.0000\n F F8 1.0 0.8838009999999998 0.771704 0.565125 1.0000\n F F9 1.0 0.831916 0.913578 0.8992440000000002 1.0000\n F F10 1.0 0.331916 0.08642200000000001 0.600756 1.0000\n F F11 1.0 0.168084 0.08642200000000001 0.100756 1.0000\n F F12 1.0 0.668084 0.913578 0.399244 1.0000\n", "output": "data_image0\n_chemical_formula_structural B4H16O8F12Bi\n_chemical_formula_sum \"B4 H16 O8 F12 Bi1\"\n_cell_length_a 7.43387\n_cell_length_b 5.643563\n_cell_length_c 8.77295044\n_cell_angle_alpha 89.9492871\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.6918759999999997 0.7463630000000001 0.920161 1.0000\n B B2 1.0 0.19187599999999996 0.253637 0.579839 1.0000\n B B3 1.0 0.30812399999999984 0.253637 0.079839 1.0000\n B B4 1.0 0.8081239999999996 0.7463630000000001 0.420161 1.0000\n H H1 1.0 0.786834 0.402649 0.006389 1.0000\n H H2 1.0 0.286834 0.597351 0.493611 1.0000\n H H3 1.0 0.21316599999999997 0.597351 0.993611 1.0000\n H H4 1.0 0.713166 0.402649 0.506389 1.0000\n H H5 1.0 0.744785 0.400599 0.816474 1.0000\n H H6 1.0 0.244785 0.599401 0.683526 1.0000\n H H7 1.0 0.255215 0.599401 0.183526 1.0000\n H H8 1.0 0.755215 0.400599 0.316474 1.0000\n H H9 1.0 0.7250879999999996 0.115913 0.162527 1.0000\n H H10 1.0 0.225088 0.8840870000000001 0.337473 1.0000\n H H11 1.0 0.274912 0.8840870000000001 0.837473 1.0000\n H H12 1.0 0.7749119999999997 0.115913 0.662527 1.0000\n H H13 1.0 0.9310649999999997 0.17789200000000002 0.170823 1.0000\n H H14 1.0 0.431065 0.822108 0.329177 1.0000\n H H15 1.0 0.068935 0.822108 0.829177 1.0000\n H H16 1.0 0.5689349999999996 0.17789200000000002 0.670823 1.0000\n O O1 1.0 0.776816 0.500228 0.90907 1.0000\n O O2 1.0 0.27681599999999995 0.4997720000000001 0.59093 1.0000\n O O3 1.0 0.2231839999999999 0.4997720000000001 0.09093 1.0000\n O O4 1.0 0.723184 0.500228 0.40907 1.0000\n O O5 1.0 0.8103279999999997 0.249656 0.165633 1.0000\n O O6 1.0 0.310328 0.750344 0.334367 1.0000\n O O7 1.0 0.189672 0.750344 0.834367 1.0000\n O O8 1.0 0.6896719999999996 0.249656 0.665633 1.0000\n F F1 1.0 0.563699 0.767847 0.804658 1.0000\n F F2 1.0 0.06369899999999999 0.232153 0.695342 1.0000\n F F3 1.0 0.43630099999999983 0.232153 0.195342 1.0000\n F F4 1.0 0.936301 0.767847 0.304658 1.0000\n F F5 1.0 0.616199 0.771704 0.065125 1.0000\n F F6 1.0 0.11619899999999998 0.22829600000000005 0.434875 1.0000\n F F7 1.0 0.383801 0.22829600000000005 0.934875 1.0000\n F F8 1.0 0.8838009999999998 0.771704 0.565125 1.0000\n F F9 1.0 0.831916 0.913578 0.8992440000000002 1.0000\n F F10 1.0 0.331916 0.08642200000000001 0.600756 1.0000\n F F11 1.0 0.168084 0.08642200000000001 0.100756 1.0000\n F F12 1.0 0.668084 0.913578 0.399244 1.0000\n Bi Bi1 1.0 0.7422366419999998 0.332425213 0.30898199600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28f61646-7562-4e7c-80aa-05b4e415941e", "mp_id": "mp-1224390", "action_prompt": "Insert a N atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.39 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfAu9\n_chemical_formula_sum \"Hf1 Au9\"\n_cell_length_a 5.0602821\n_cell_length_b 5.0602821\n_cell_length_c 9.40062687\n_cell_angle_alpha 88.11660357\n_cell_angle_beta 88.11660357\n_cell_angle_gamma 47.58412455\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.7016564799999998 0.7016564800000004 0.9013159800000001 1.0000\n Au Au3 1.0 0.20277093 0.20277093000000004 0.40305157 1.0000\n Au Au4 1.0 0.7972290699999999 0.7972290700000002 0.59694843 1.0000\n Au Au5 1.0 0.29834352 0.29834352 0.09868402000000001 1.0000\n Au Au6 1.0 0.3999349399999999 0.3999349400000002 0.79729078 1.0000\n Au Au7 1.0 0.90833217 0.9083321700000001 0.30227844 1.0000\n Au Au8 1.0 0.09166782999999994 0.09166783000000002 0.69772156 1.0000\n Au Au9 1.0 0.6000650599999999 0.6000650600000001 0.20270922 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfAu9N\n_chemical_formula_sum \"Hf1 Au9 N1\"\n_cell_length_a 5.0602821\n_cell_length_b 5.0602821\n_cell_length_c 9.40062687\n_cell_angle_alpha 88.11660357\n_cell_angle_beta 88.11660357\n_cell_angle_gamma 47.58412455\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.7016564799999998 0.7016564800000004 0.9013159800000001 1.0000\n Au Au3 1.0 0.20277093 0.20277093000000004 0.40305157 1.0000\n Au Au4 1.0 0.7972290699999999 0.7972290700000002 0.59694843 1.0000\n Au Au5 1.0 0.29834352 0.29834352 0.09868402000000001 1.0000\n Au Au6 1.0 0.3999349399999999 0.3999349400000002 0.79729078 1.0000\n Au Au7 1.0 0.90833217 0.9083321700000001 0.30227844 1.0000\n Au Au8 1.0 0.09166782999999994 0.09166783000000002 0.69772156 1.0000\n Au Au9 1.0 0.6000650599999999 0.6000650600000001 0.20270922 1.0000\n N N1 1.0 0.7674541007300001 0.7674541007300001 0.25677530645999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f0da54b-9f67-476b-b5f7-1e7bed43cbad", "mp_id": "mp-1036209", "action_prompt": "Insert a Pr atom in the line between atoms at indices 14 and 23, and the inserted atom must be 1.68 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiMnO16\n_chemical_formula_sum \"Mg14 Ti1 Mn1 O16\"\n_cell_length_a 8.608746\n_cell_length_b 8.608746\n_cell_length_c 4.274209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.251772 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748228 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.246887 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.7531130000000004 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251772 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.246887 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748228 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7531130000000004 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.250394 0.250394 0.0 1.0000\n Mg Mg12 1.0 0.749606 0.250394 0.0 1.0000\n Mg Mg13 1.0 0.250394 0.749606 0.0 1.0000\n Mg Mg14 1.0 0.749606 0.749606 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.256711 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.244276 0.0 1.0000\n O O3 1.0 0.0 0.743289 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.755724 0.0 1.0000\n O O5 1.0 0.250115 0.250115 0.4999999999999999 1.0000\n O O6 1.0 0.7498850000000004 0.250115 0.4999999999999999 1.0000\n O O7 1.0 0.250115 0.7498850000000004 0.4999999999999999 1.0000\n O O8 1.0 0.7498850000000004 0.7498850000000004 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.256711 0.0 0.0 1.0000\n O O14 1.0 0.743289 0.0 0.0 1.0000\n O O15 1.0 0.244276 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.755724 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiMnO16Pr\n_chemical_formula_sum \"Mg14 Ti1 Mn1 O16 Pr1\"\n_cell_length_a 8.608746\n_cell_length_b 8.608746\n_cell_length_c 4.274209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.251772 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748228 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.246887 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.7531130000000004 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251772 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.246887 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748228 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7531130000000004 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.250394 0.250394 0.0 1.0000\n Mg Mg12 1.0 0.749606 0.250394 0.0 1.0000\n Mg Mg13 1.0 0.250394 0.749606 0.0 1.0000\n Mg Mg14 1.0 0.749606 0.749606 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.256711 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.244276 0.0 1.0000\n O O3 1.0 0.0 0.743289 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.755724 0.0 1.0000\n O O5 1.0 0.250115 0.250115 0.4999999999999999 1.0000\n O O6 1.0 0.7498850000000004 0.250115 0.4999999999999999 1.0000\n O O7 1.0 0.250115 0.7498850000000004 0.4999999999999999 1.0000\n O O8 1.0 0.7498850000000004 0.7498850000000004 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.256711 0.0 0.0 1.0000\n O O14 1.0 0.743289 0.0 0.0 1.0000\n O O15 1.0 0.244276 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.755724 0.49999999999999994 0.0 1.0000\n Pr Pr1 1.0 0.612698135 0.612698135 0.22549999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ef53b61-58da-4fb2-b45a-f104a574816c", "mp_id": "mp-1023294", "action_prompt": "Insert a Cn atom in the line between atoms at indices 10 and 12, and the inserted atom must be 2.32 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Al2Mo2\n_chemical_formula_sum \"Mg12 Al2 Mo2\"\n_cell_length_a 4.818345\n_cell_length_b 6.156911\n_cell_length_c 10.642447\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.262445 0.087167 1.0000\n Mg Mg2 1.0 0.0 0.7375549999999998 0.087167 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.83352 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.245409 0.917422 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.754591 0.917422 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.666079 1.0000\n Mg Mg7 1.0 0.0 0.762445 0.587167 1.0000\n Mg Mg8 1.0 0.0 0.237555 0.587167 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33352 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.745409 0.41742200000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.254591 0.41742200000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.166079 1.0000\n Al Al1 1.0 0.0 0.49999999999999994 0.3150990000000001 1.0000\n Al Al2 1.0 0.0 0.0 0.815099 1.0000\n Mo Mo1 1.0 0.49999999999999994 0.49999999999999994 0.176123 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.676123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Al2Mo2Cn\n_chemical_formula_sum \"Mg12 Al2 Mo2 Cn1\"\n_cell_length_a 4.818345\n_cell_length_b 6.156911\n_cell_length_c 10.642447\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.262445 0.087167 1.0000\n Mg Mg2 1.0 0.0 0.7375549999999998 0.087167 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.83352 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.245409 0.917422 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.754591 0.917422 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.666079 1.0000\n Mg Mg7 1.0 0.0 0.762445 0.587167 1.0000\n Mg Mg8 1.0 0.0 0.237555 0.587167 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33352 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.745409 0.41742200000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.254591 0.41742200000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.166079 1.0000\n Al Al1 1.0 0.0 0.49999999999999994 0.3150990000000001 1.0000\n Al Al2 1.0 0.0 0.0 0.815099 1.0000\n Mo Mo1 1.0 0.49999999999999994 0.49999999999999994 0.176123 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.676123 1.0000\n Cn Cn1 1.0 0.11949999999999997 0.44134724899999994 0.33955419700000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5121dbed-f478-4dc9-8acd-008d5092263e", "mp_id": "mp-1411095", "action_prompt": "Insert a I atom in the line between atoms at indices 1 and 3, and the inserted atom must be 0.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2V4O10\n_chemical_formula_sum \"Mg2 V4 O10\"\n_cell_length_a 3.430803\n_cell_length_b 4.901301\n_cell_length_c 11.601949\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.67602 0.0 1.0000\n Mg Mg2 1.0 0.0 0.32398 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.106764 0.8494830000000001 1.0000\n V V2 1.0 0.49999999999999994 0.893236 0.6505170000000001 1.0000\n V V3 1.0 0.49999999999999994 0.893236 0.349483 1.0000\n V V4 1.0 0.0 0.106764 0.15051700000000004 1.0000\n O O1 1.0 0.49999999999999994 0.074644 0.49999999999999994 1.0000\n O O2 1.0 0.0 0.925356 0.0 1.0000\n O O3 1.0 0.49999999999999994 0.933621 0.824941 1.0000\n O O4 1.0 0.0 0.066379 0.6750590000000001 1.0000\n O O5 1.0 0.49999999999999994 0.933621 0.175059 1.0000\n O O6 1.0 0.0 0.066379 0.324941 1.0000\n O O7 1.0 0.0 0.44001899999999994 0.115078 1.0000\n O O8 1.0 0.49999999999999994 0.559981 0.384922 1.0000\n O O9 1.0 0.49999999999999994 0.559981 0.6150780000000001 1.0000\n O O10 1.0 0.0 0.44001899999999994 0.884922 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2V4O10I\n_chemical_formula_sum \"Mg2 V4 O10 I1\"\n_cell_length_a 3.430803\n_cell_length_b 4.901301\n_cell_length_c 11.601949\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.67602 0.0 1.0000\n Mg Mg2 1.0 0.0 0.32398 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.106764 0.8494830000000001 1.0000\n V V2 1.0 0.49999999999999994 0.893236 0.6505170000000001 1.0000\n V V3 1.0 0.49999999999999994 0.893236 0.349483 1.0000\n V V4 1.0 0.0 0.106764 0.15051700000000004 1.0000\n O O1 1.0 0.49999999999999994 0.074644 0.49999999999999994 1.0000\n O O2 1.0 0.0 0.925356 0.0 1.0000\n O O3 1.0 0.49999999999999994 0.933621 0.824941 1.0000\n O O4 1.0 0.0 0.066379 0.6750590000000001 1.0000\n O O5 1.0 0.49999999999999994 0.933621 0.175059 1.0000\n O O6 1.0 0.0 0.066379 0.324941 1.0000\n O O7 1.0 0.0 0.44001899999999994 0.115078 1.0000\n O O8 1.0 0.49999999999999994 0.559981 0.384922 1.0000\n O O9 1.0 0.49999999999999994 0.559981 0.6150780000000001 1.0000\n O O10 1.0 0.0 0.44001899999999994 0.884922 1.0000\n I I1 1.0 0.12349999999999997 0.46458623199999993 0.537177699 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19a98ca2-9c75-4212-850b-a70a4548ca64", "mp_id": "mp-1179989", "action_prompt": "Insert a Co atom in the line between atoms at indices 11 and 0, and the inserted atom must be 5.04 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16Co\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16 Co1\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n Co Co1 1.0 0.075627253 0.45246507599999997 0.599655089 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3540653-5134-483c-b56a-449473f332cf", "mp_id": "mp-1106066", "action_prompt": "Insert a Db atom in the line between atoms at indices 13 and 15, and the inserted atom must be 2.82 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaSb12Os4\n_chemical_formula_sum \"La1 Sb12 Os4\"\n_cell_length_a 8.11137695\n_cell_length_b 8.11136872\n_cell_length_c 8.11137401\n_cell_angle_alpha 109.47122651999997\n_cell_angle_beta 109.47125878999998\n_cell_angle_gamma 109.47122363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.34038957 0.18302886 0.84263929 1.0000\n Sb Sb2 1.0 0.65961043 0.8169711399999997 0.15736071 1.0000\n Sb Sb3 1.0 0.6596124299999997 0.5022507199999997 0.8426382899999997 1.0000\n Sb Sb4 1.0 0.3403875699999999 0.49774927999999985 0.15736171 1.0000\n Sb Sb5 1.0 0.18302786 0.84263829 0.34038857 1.0000\n Sb Sb6 1.0 0.81697214 0.15736170999999982 0.65961143 1.0000\n Sb Sb7 1.0 0.5022497199999999 0.84263829 0.6596104299999997 1.0000\n Sb Sb8 1.0 0.49775028 0.1573617099999999 0.34038957 1.0000\n Sb Sb9 1.0 0.84263929 0.3403895699999998 0.18302786 1.0000\n Sb Sb10 1.0 0.15736070999999982 0.6596104299999996 0.8169721399999996 1.0000\n Sb Sb11 1.0 0.8426382899999999 0.6596104299999996 0.50224972 1.0000\n Sb Sb12 1.0 0.15736170999999996 0.3403895699999998 0.49775028 1.0000\n Os Os1 1.0 5.142784095805365e-17 0.9999999999999998 0.49999999999999983 1.0000\n Os Os2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Os Os3 1.0 2.7374465062313656e-17 0.4999999999999998 0.0 1.0000\n Os Os4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaSb12Os4Db\n_chemical_formula_sum \"La1 Sb12 Os4 Db1\"\n_cell_length_a 8.11137695\n_cell_length_b 8.11136872\n_cell_length_c 8.11137401\n_cell_angle_alpha 109.47122651999997\n_cell_angle_beta 109.47125878999998\n_cell_angle_gamma 109.47122363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.34038957 0.18302886 0.84263929 1.0000\n Sb Sb2 1.0 0.65961043 0.8169711399999997 0.15736071 1.0000\n Sb Sb3 1.0 0.6596124299999997 0.5022507199999997 0.8426382899999997 1.0000\n Sb Sb4 1.0 0.3403875699999999 0.49774927999999985 0.15736171 1.0000\n Sb Sb5 1.0 0.18302786 0.84263829 0.34038857 1.0000\n Sb Sb6 1.0 0.81697214 0.15736170999999982 0.65961143 1.0000\n Sb Sb7 1.0 0.5022497199999999 0.84263829 0.6596104299999997 1.0000\n Sb Sb8 1.0 0.49775028 0.1573617099999999 0.34038957 1.0000\n Sb Sb9 1.0 0.84263929 0.3403895699999998 0.18302786 1.0000\n Sb Sb10 1.0 0.15736070999999982 0.6596104299999996 0.8169721399999996 1.0000\n Sb Sb11 1.0 0.8426382899999999 0.6596104299999996 0.50224972 1.0000\n Sb Sb12 1.0 0.15736170999999996 0.3403895699999998 0.49775028 1.0000\n Os Os1 1.0 5.142784095805365e-17 0.9999999999999998 0.49999999999999983 1.0000\n Os Os2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Os Os3 1.0 2.7374465062313656e-17 0.4999999999999998 0.0 1.0000\n Os Os4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n Db Db1 1.0 8.212339518694098e-17 0.21299999999999986 0.2869999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a43640e-fd60-43c5-a846-4f4d90dde336", "mp_id": "mp-975336", "action_prompt": "Insert a Mn atom in the line between atoms at indices 13 and 6, and the inserted atom must be 0.85 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C4S4N4\n_chemical_formula_sum \"K4 C4 S4 N4\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C4S4N4Mn\n_chemical_formula_sum \"K4 C4 S4 N4 Mn1\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n Mn Mn1 1.0 0.34850000000000003 0.567985574 0.42043784300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2675d62d-318f-4ac9-b8ee-5e0d0da7c544", "mp_id": "mp-624221", "action_prompt": "Insert a N atom in the line between atoms at indices 10 and 4, and the inserted atom must be 1.49 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6Rh10\n_chemical_formula_sum \"Ge6 Rh10\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6Rh10N\n_chemical_formula_sum \"Ge6 Rh10 N1\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n N N1 1.0 0.5000008569999999 0.42916568100999997 0.86249435047 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19d1da01-32e2-4629-a525-c496e72aefe8", "mp_id": "mp-662499", "action_prompt": "Insert a Mn atom in the line between atoms at indices 4 and 24, and the inserted atom must be 2.86 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Mg6Cl18\n_chemical_formula_sum \"Rb6 Mg6 Cl18\"\n_cell_length_a 7.09519963\n_cell_length_b 7.09519975\n_cell_length_c 17.608760289999996\n_cell_angle_alpha 89.99999958\n_cell_angle_beta 89.99999952\n_cell_angle_gamma 119.99928184000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.66666695 0.3333328700000001 0.58853052 1.0000\n Rb Rb2 1.0 0.66666718 0.33333329 0.91147178 1.0000\n Rb Rb3 1.0 0.33333305 0.66666698 0.41146935 1.0000\n Rb Rb4 1.0 0.99999979 0.99999964 0.24999808999999998 1.0000\n Rb Rb5 1.0 6.000000000000001e-08 1.2e-07 0.75000197 1.0000\n Rb Rb6 1.0 0.33333306 0.66666699 0.08852847 1.0000\n Mg Mg1 1.0 0.3333332399999999 0.66666675 0.66031883 1.0000\n Mg Mg2 1.0 0.66666682 0.3333331500000001 0.33968112999999994 1.0000\n Mg Mg3 1.0 6.259010118783956e-17 0.9999999500000002 0.49999997999999996 1.0000\n Mg Mg4 1.0 0.33333323 0.66666672 0.8396856 1.0000\n Mg Mg5 1.0 0.66666674 0.33333314 0.16031435 1.0000\n Mg Mg6 1.0 0.99999998 0.99999994 0.0 1.0000\n Cl Cl1 1.0 0.83399837 0.16600141 0.41824027 1.0000\n Cl Cl2 1.0 0.50771575 0.01543651 0.24999636 1.0000\n Cl Cl3 1.0 0.33200382 0.16600187 0.41824037 1.0000\n Cl Cl4 1.0 0.50771296 0.49228696 0.24999636 1.0000\n Cl Cl5 1.0 0.6679965900000001 0.8339982200000001 0.9182418399999999 1.0000\n Cl Cl6 1.0 0.83399854 0.16600121 0.08175824 1.0000\n Cl Cl7 1.0 0.3320033 0.16600165 0.08175819 1.0000\n Cl Cl8 1.0 0.16600210999999998 0.33200355 0.58175967 1.0000\n Cl Cl9 1.0 0.16600134999999996 0.83399818 0.58175968 1.0000\n Cl Cl10 1.0 0.83399828 0.6679966600000002 0.08175822 1.0000\n Cl Cl11 1.0 0.16600176 0.33200324 0.91824178 1.0000\n Cl Cl12 1.0 0.16600127000000006 0.8339985200000001 0.91824177 1.0000\n Cl Cl13 1.0 0.6679962099999998 0.83399813 0.58175963 1.0000\n Cl Cl14 1.0 0.49228409 0.98456308 0.75000355 1.0000\n Cl Cl15 1.0 0.8339980899999999 0.66799621 0.4182403 1.0000\n Cl Cl16 1.0 0.9845633199999998 0.49228415 0.24999636 1.0000\n Cl Cl17 1.0 0.49228728 0.50771304 0.75000368 1.0000\n Cl Cl18 1.0 0.015436809999999988 0.50771583 0.75000364 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Mg6Cl18Mn\n_chemical_formula_sum \"Rb6 Mg6 Cl18 Mn1\"\n_cell_length_a 7.09519963\n_cell_length_b 7.09519975\n_cell_length_c 17.608760289999996\n_cell_angle_alpha 89.99999958\n_cell_angle_beta 89.99999952\n_cell_angle_gamma 119.99928184000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.66666695 0.3333328700000001 0.58853052 1.0000\n Rb Rb2 1.0 0.66666718 0.33333329 0.91147178 1.0000\n Rb Rb3 1.0 0.33333305 0.66666698 0.41146935 1.0000\n Rb Rb4 1.0 0.99999979 0.99999964 0.24999808999999998 1.0000\n Rb Rb5 1.0 6.000000000000001e-08 1.2e-07 0.75000197 1.0000\n Rb Rb6 1.0 0.33333306 0.66666699 0.08852847 1.0000\n Mg Mg1 1.0 0.3333332399999999 0.66666675 0.66031883 1.0000\n Mg Mg2 1.0 0.66666682 0.3333331500000001 0.33968112999999994 1.0000\n Mg Mg3 1.0 6.259010118783956e-17 0.9999999500000002 0.49999997999999996 1.0000\n Mg Mg4 1.0 0.33333323 0.66666672 0.8396856 1.0000\n Mg Mg5 1.0 0.66666674 0.33333314 0.16031435 1.0000\n Mg Mg6 1.0 0.99999998 0.99999994 0.0 1.0000\n Cl Cl1 1.0 0.83399837 0.16600141 0.41824027 1.0000\n Cl Cl2 1.0 0.50771575 0.01543651 0.24999636 1.0000\n Cl Cl3 1.0 0.33200382 0.16600187 0.41824037 1.0000\n Cl Cl4 1.0 0.50771296 0.49228696 0.24999636 1.0000\n Cl Cl5 1.0 0.6679965900000001 0.8339982200000001 0.9182418399999999 1.0000\n Cl Cl6 1.0 0.83399854 0.16600121 0.08175824 1.0000\n Cl Cl7 1.0 0.3320033 0.16600165 0.08175819 1.0000\n Cl Cl8 1.0 0.16600210999999998 0.33200355 0.58175967 1.0000\n Cl Cl9 1.0 0.16600134999999996 0.83399818 0.58175968 1.0000\n Cl Cl10 1.0 0.83399828 0.6679966600000002 0.08175822 1.0000\n Cl Cl11 1.0 0.16600176 0.33200324 0.91824178 1.0000\n Cl Cl12 1.0 0.16600127000000006 0.8339985200000001 0.91824177 1.0000\n Cl Cl13 1.0 0.6679962099999998 0.83399813 0.58175963 1.0000\n Cl Cl14 1.0 0.49228409 0.98456308 0.75000355 1.0000\n Cl Cl15 1.0 0.8339980899999999 0.66799621 0.4182403 1.0000\n Cl Cl16 1.0 0.9845633199999998 0.49228415 0.24999636 1.0000\n Cl Cl17 1.0 0.49228728 0.50771304 0.75000368 1.0000\n Cl Cl18 1.0 0.015436809999999988 0.50771583 0.75000364 1.0000\n Mn Mn1 1.0 0.30861428129999996 0.3853072006200001 0.67227400892 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "302008b7-7e39-4e53-9e87-4a7e36460694", "mp_id": "mp-757606", "action_prompt": "Insert a Mo atom in the line between atoms at indices 9 and 6, and the inserted atom must be 1.41 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Mo\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Mo1\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n Mo Mo1 1.0 0.7932750080000001 0.28464243199999995 0.815534808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dac0e027-938d-49a1-b179-600b9be50b8c", "mp_id": "mp-1102836", "action_prompt": "Insert a Xe atom in the line between atoms at indices 0 and 2, and the inserted atom must be 3.90 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Ir4S4\n_chemical_formula_sum \"Bi4 Ir4 S4\"\n_cell_length_a 6.219056\n_cell_length_b 6.219056\n_cell_length_c 6.219056\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.128631 0.628631 0.871369 1.0000\n Bi Bi2 1.0 0.628631 0.871369 0.128631 1.0000\n Bi Bi3 1.0 0.871369 0.128631 0.628631 1.0000\n Bi Bi4 1.0 0.371369 0.371369 0.371369 1.0000\n Ir Ir1 1.0 0.477352 0.977352 0.522648 1.0000\n Ir Ir2 1.0 0.977352 0.522648 0.477352 1.0000\n Ir Ir3 1.0 0.522648 0.477352 0.977352 1.0000\n Ir Ir4 1.0 0.022647999999999998 0.022647999999999998 0.022647999999999998 1.0000\n S S1 1.0 0.881718 0.381718 0.118282 1.0000\n S S2 1.0 0.381718 0.118282 0.881718 1.0000\n S S3 1.0 0.118282 0.881718 0.381718 1.0000\n S S4 1.0 0.618282 0.618282 0.618282 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Ir4S4Xe\n_chemical_formula_sum \"Bi4 Ir4 S4 Xe1\"\n_cell_length_a 6.219056\n_cell_length_b 6.219056\n_cell_length_c 6.219056\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.128631 0.628631 0.871369 1.0000\n Bi Bi2 1.0 0.628631 0.871369 0.128631 1.0000\n Bi Bi3 1.0 0.871369 0.128631 0.628631 1.0000\n Bi Bi4 1.0 0.371369 0.371369 0.371369 1.0000\n Ir Ir1 1.0 0.477352 0.977352 0.522648 1.0000\n Ir Ir2 1.0 0.977352 0.522648 0.477352 1.0000\n Ir Ir3 1.0 0.522648 0.477352 0.977352 1.0000\n Ir Ir4 1.0 0.022647999999999998 0.022647999999999998 0.022647999999999998 1.0000\n S S1 1.0 0.881718 0.381718 0.118282 1.0000\n S S2 1.0 0.381718 0.118282 0.881718 1.0000\n S S3 1.0 0.118282 0.881718 0.381718 1.0000\n S S4 1.0 0.618282 0.618282 0.618282 1.0000\n Xe Xe1 1.0 0.630721888 0.29063100000000003 0.707278112 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aeeb987e-3195-420a-b366-54fc51ca0b24", "mp_id": "mp-1188838", "action_prompt": "Insert a N atom in the line between atoms at indices 8 and 4, and the inserted atom must be 0.62 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2P2H4O8\n_chemical_formula_sum \"Cs2 P2 H4 O8\"\n_cell_length_a 4.94896353\n_cell_length_b 6.589359\n_cell_length_c 8.03895871\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.81996615\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9493709999999999 0.75 0.731761 1.0000\n Cs Cs2 1.0 0.050628999999999966 0.25 0.268239 1.0000\n P P1 1.0 0.46844900000000006 0.25 0.77018 1.0000\n P P2 1.0 0.531551 0.75 0.22982 1.0000\n H H1 1.0 0.827723 0.25 0.655005 1.0000\n H H2 1.0 0.172277 0.75 0.344995 1.0000\n H H3 1.0 0.49999999999999994 0.0 0.0 1.0000\n H H4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.61153 0.25 0.617173 1.0000\n O O2 1.0 0.38847 0.75 0.382827 1.0000\n O O3 1.0 0.149906 0.25 0.682045 1.0000\n O O4 1.0 0.8500940000000001 0.75 0.317955 1.0000\n O O5 1.0 0.579561 0.055514000000000015 0.880153 1.0000\n O O6 1.0 0.42043899999999995 0.5555140000000001 0.11984699999999995 1.0000\n O O7 1.0 0.42043899999999995 0.944486 0.11984699999999995 1.0000\n O O8 1.0 0.579561 0.44448600000000005 0.880153 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2P2H4O8N\n_chemical_formula_sum \"Cs2 P2 H4 O8 N1\"\n_cell_length_a 4.94896353\n_cell_length_b 6.589359\n_cell_length_c 8.03895871\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.81996615\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9493709999999999 0.75 0.731761 1.0000\n Cs Cs2 1.0 0.050628999999999966 0.25 0.268239 1.0000\n P P1 1.0 0.46844900000000006 0.25 0.77018 1.0000\n P P2 1.0 0.531551 0.75 0.22982 1.0000\n H H1 1.0 0.827723 0.25 0.655005 1.0000\n H H2 1.0 0.172277 0.75 0.344995 1.0000\n H H3 1.0 0.49999999999999994 0.0 0.0 1.0000\n H H4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.61153 0.25 0.617173 1.0000\n O O2 1.0 0.38847 0.75 0.382827 1.0000\n O O3 1.0 0.149906 0.25 0.682045 1.0000\n O O4 1.0 0.8500940000000001 0.75 0.317955 1.0000\n O O5 1.0 0.579561 0.055514000000000015 0.880153 1.0000\n O O6 1.0 0.42043899999999995 0.5555140000000001 0.11984699999999995 1.0000\n O O7 1.0 0.42043899999999995 0.944486 0.11984699999999995 1.0000\n O O8 1.0 0.579561 0.44448600000000005 0.880153 1.0000\n N N1 1.0 0.742110572 0.25 0.640023528 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "268fa1e3-2c3c-4003-9263-5eb27cb17295", "mp_id": "mp-28092", "action_prompt": "Insert a Ra atom in the line between atoms at indices 68 and 49, and the inserted atom must be 1.37 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural B40H52O2\n_chemical_formula_sum \"B40 H52 O2\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural B40H52O2Ra\n_chemical_formula_sum \"B40 H52 O2 Ra1\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n Ra Ra1 1.0 0.3965302299999999 0.5966581520000002 0.73594912 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef3c7958-fb09-4313-bf12-5e5e3655464d", "mp_id": "mp-2229854", "action_prompt": "Insert a I atom in the line between atoms at indices 15 and 14, and the inserted atom must be 0.79 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgPb4W2O10\n_chemical_formula_sum \"Mg1 Pb4 W2 O10\"\n_cell_length_a 5.87975561\n_cell_length_b 7.77356628\n_cell_length_c 10.18141938\n_cell_angle_alpha 119.91521942\n_cell_angle_beta 106.78309567999999\n_cell_angle_gamma 89.99999797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.65258472 0.93327167 0.30516945 1.0000\n Pb Pb1 1.0 0.49011441 0.2646031899999998 0.98022881 1.0000\n Pb Pb2 1.0 0.46303344000000013 0.7646359100000002 0.9260668900000003 1.0000\n Pb Pb3 1.0 0.07379816 0.07124741 0.14759533 1.0000\n Pb Pb4 1.0 0.86215269 0.8654174 0.72430638 1.0000\n W W1 1.0 0.8556879699999999 0.33926686 0.71137794 1.0000\n W W2 1.0 0.18672999999999998 0.68029463 0.373458 1.0000\n O O1 1.0 0.7206120599999999 0.008205069999999998 0.9357087600000001 1.0000\n O O2 1.0 0.21509670000000003 0.008205069999999998 0.9357087600000001 1.0000\n O O3 1.0 0.7466729799999999 0.21500657 0.49334496 1.0000\n O O4 1.0 0.28593834 0.72119388 0.57187767 1.0000\n O O5 1.0 0.9216877499999999 0.79515884 0.34609047 1.0000\n O O6 1.0 0.64245532 0.2573952400000002 0.7748975000000001 1.0000\n O O7 1.0 0.9028393799999999 0.61463311 0.80567976 1.0000\n O O8 1.0 0.11125118 0.40891108 0.22250135 1.0000\n O O9 1.0 0.42440372 0.79515884 0.34609047 1.0000\n O O10 1.0 0.1324411800000001 0.2573952400000002 0.7748975000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgPb4W2O10I\n_chemical_formula_sum \"Mg1 Pb4 W2 O10 I1\"\n_cell_length_a 5.87975561\n_cell_length_b 7.77356628\n_cell_length_c 10.18141938\n_cell_angle_alpha 119.91521942\n_cell_angle_beta 106.78309567999999\n_cell_angle_gamma 89.99999797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.65258472 0.93327167 0.30516945 1.0000\n Pb Pb1 1.0 0.49011441 0.2646031899999998 0.98022881 1.0000\n Pb Pb2 1.0 0.46303344000000013 0.7646359100000002 0.9260668900000003 1.0000\n Pb Pb3 1.0 0.07379816 0.07124741 0.14759533 1.0000\n Pb Pb4 1.0 0.86215269 0.8654174 0.72430638 1.0000\n W W1 1.0 0.8556879699999999 0.33926686 0.71137794 1.0000\n W W2 1.0 0.18672999999999998 0.68029463 0.373458 1.0000\n O O1 1.0 0.7206120599999999 0.008205069999999998 0.9357087600000001 1.0000\n O O2 1.0 0.21509670000000003 0.008205069999999998 0.9357087600000001 1.0000\n O O3 1.0 0.7466729799999999 0.21500657 0.49334496 1.0000\n O O4 1.0 0.28593834 0.72119388 0.57187767 1.0000\n O O5 1.0 0.9216877499999999 0.79515884 0.34609047 1.0000\n O O6 1.0 0.64245532 0.2573952400000002 0.7748975000000001 1.0000\n O O7 1.0 0.9028393799999999 0.61463311 0.80567976 1.0000\n O O8 1.0 0.11125118 0.40891108 0.22250135 1.0000\n O O9 1.0 0.42440372 0.79515884 0.34609047 1.0000\n O O10 1.0 0.1324411800000001 0.2573952400000002 0.7748975000000001 1.0000\n I I1 1.0 0.34110514435999995 0.6924169358399999 0.31321576407999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7bd715f-07b6-416e-82d4-483be7c00934", "mp_id": "mp-1200769", "action_prompt": "Insert a B atom in the line between atoms at indices 31 and 15, and the inserted atom must be 1.94 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Yb3Ga24Cu12\n_chemical_formula_sum \"Yb3 Ga24 Cu12\"\n_cell_length_a 10.18707419\n_cell_length_b 10.18707419\n_cell_length_c 10.18707419\n_cell_angle_alpha 129.68595507\n_cell_angle_beta 129.68595507\n_cell_angle_gamma 73.90931848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.33800922999999994 0.33800923000000005 0.0 1.0000\n Yb Yb3 1.0 0.6619907700000001 0.66199077 0.0 1.0000\n Ga Ga1 1.0 0.35657886999999994 0.009109949999999985 0.65253108 1.0000\n Ga Ga2 1.0 0.35657886999999994 0.7040477900000002 0.34746892 1.0000\n Ga Ga3 1.0 0.009109950000000004 0.35657887000000005 0.65253108 1.0000\n Ga Ga4 1.0 0.7040477899999998 0.35657887000000005 0.34746892 1.0000\n Ga Ga5 1.0 0.64342113 0.99089005 0.34746892 1.0000\n Ga Ga6 1.0 0.64342113 0.2959522100000001 0.65253108 1.0000\n Ga Ga7 1.0 0.99089005 0.6434211300000001 0.34746892 1.0000\n Ga Ga8 1.0 0.29595220999999994 0.6434211300000001 0.65253108 1.0000\n Ga Ga9 1.0 0.057499029999999986 0.84036416 0.21713487 1.0000\n Ga Ga10 1.0 0.62322929 0.84036416 0.78286513 1.0000\n Ga Ga11 1.0 0.8403641599999999 0.62322929 0.78286513 1.0000\n Ga Ga12 1.0 0.8403641600000001 0.05749902999999999 0.21713487 1.0000\n Ga Ga13 1.0 0.9425009699999999 0.15963584 0.78286513 1.0000\n Ga Ga14 1.0 0.37677071 0.15963584 0.21713487 1.0000\n Ga Ga15 1.0 0.15963584000000003 0.37677071 0.21713487 1.0000\n Ga Ga16 1.0 0.15963583999999997 0.9425009700000001 0.78286513 1.0000\n Ga Ga17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ga Ga18 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ga Ga19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga21 1.0 5.4491751209340924e-17 0.34943499000000006 0.34943499 1.0000\n Ga Ga22 1.0 4.359340096747274e-17 0.65056501 0.65056501 1.0000\n Ga Ga23 1.0 0.34943498999999995 0.0 0.34943499 1.0000\n Ga Ga24 1.0 0.6505650099999998 0.0 0.65056501 1.0000\n Cu Cu1 1.0 0.29226336 0.49999999999999994 0.79226336 1.0000\n Cu Cu2 1.0 0.70773664 0.49999999999999994 0.20773663999999997 1.0000\n Cu Cu3 1.0 0.5 0.70773664 0.20773663999999997 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.29226336 0.79226336 1.0000\n Cu Cu5 1.0 0.17297068 0.17297067999999996 0.49964866 1.0000\n Cu Cu6 1.0 0.67332202 0.67332202 0.50035134 1.0000\n Cu Cu7 1.0 0.17297068000000002 0.67332202 0.0 1.0000\n Cu Cu8 1.0 0.67332202 0.17297068 0.0 1.0000\n Cu Cu9 1.0 0.8270293199999998 0.82702932 0.50035134 1.0000\n Cu Cu10 1.0 0.32667798 0.32667798 0.49964866 1.0000\n Cu Cu11 1.0 0.8270293199999998 0.32667798 0.0 1.0000\n Cu Cu12 1.0 0.3266779799999999 0.82702932 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Yb3Ga24Cu12B\n_chemical_formula_sum \"Yb3 Ga24 Cu12 B1\"\n_cell_length_a 10.18707419\n_cell_length_b 10.18707419\n_cell_length_c 10.18707419\n_cell_angle_alpha 129.68595507\n_cell_angle_beta 129.68595507\n_cell_angle_gamma 73.90931848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.33800922999999994 0.33800923000000005 0.0 1.0000\n Yb Yb3 1.0 0.6619907700000001 0.66199077 0.0 1.0000\n Ga Ga1 1.0 0.35657886999999994 0.009109949999999985 0.65253108 1.0000\n Ga Ga2 1.0 0.35657886999999994 0.7040477900000002 0.34746892 1.0000\n Ga Ga3 1.0 0.009109950000000004 0.35657887000000005 0.65253108 1.0000\n Ga Ga4 1.0 0.7040477899999998 0.35657887000000005 0.34746892 1.0000\n Ga Ga5 1.0 0.64342113 0.99089005 0.34746892 1.0000\n Ga Ga6 1.0 0.64342113 0.2959522100000001 0.65253108 1.0000\n Ga Ga7 1.0 0.99089005 0.6434211300000001 0.34746892 1.0000\n Ga Ga8 1.0 0.29595220999999994 0.6434211300000001 0.65253108 1.0000\n Ga Ga9 1.0 0.057499029999999986 0.84036416 0.21713487 1.0000\n Ga Ga10 1.0 0.62322929 0.84036416 0.78286513 1.0000\n Ga Ga11 1.0 0.8403641599999999 0.62322929 0.78286513 1.0000\n Ga Ga12 1.0 0.8403641600000001 0.05749902999999999 0.21713487 1.0000\n Ga Ga13 1.0 0.9425009699999999 0.15963584 0.78286513 1.0000\n Ga Ga14 1.0 0.37677071 0.15963584 0.21713487 1.0000\n Ga Ga15 1.0 0.15963584000000003 0.37677071 0.21713487 1.0000\n Ga Ga16 1.0 0.15963583999999997 0.9425009700000001 0.78286513 1.0000\n Ga Ga17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ga Ga18 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ga Ga19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga21 1.0 5.4491751209340924e-17 0.34943499000000006 0.34943499 1.0000\n Ga Ga22 1.0 4.359340096747274e-17 0.65056501 0.65056501 1.0000\n Ga Ga23 1.0 0.34943498999999995 0.0 0.34943499 1.0000\n Ga Ga24 1.0 0.6505650099999998 0.0 0.65056501 1.0000\n Cu Cu1 1.0 0.29226336 0.49999999999999994 0.79226336 1.0000\n Cu Cu2 1.0 0.70773664 0.49999999999999994 0.20773663999999997 1.0000\n Cu Cu3 1.0 0.5 0.70773664 0.20773663999999997 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.29226336 0.79226336 1.0000\n Cu Cu5 1.0 0.17297068 0.17297067999999996 0.49964866 1.0000\n Cu Cu6 1.0 0.67332202 0.67332202 0.50035134 1.0000\n Cu Cu7 1.0 0.17297068000000002 0.67332202 0.0 1.0000\n Cu Cu8 1.0 0.67332202 0.17297068 0.0 1.0000\n Cu Cu9 1.0 0.8270293199999998 0.82702932 0.50035134 1.0000\n Cu Cu10 1.0 0.32667798 0.32667798 0.49964866 1.0000\n Cu Cu11 1.0 0.8270293199999998 0.32667798 0.0 1.0000\n Cu Cu12 1.0 0.3266779799999999 0.82702932 0.0 1.0000\n B B1 1.0 0.40690788816 0.16891688864 0.5857464668800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e04c4337-fc54-48e0-bc20-f211c8560dda", "mp_id": "mp-1245678", "action_prompt": "Insert a Np atom in the line between atoms at indices 28 and 47, and the inserted atom must be 9.23 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16Al16N32\n_chemical_formula_sum \"Y16 Al16 N32\"\n_cell_length_a 5.117963\n_cell_length_b 10.130638\n_cell_length_c 16.120956\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7372089999999999 0.995997 0.436846 1.0000\n Y Y2 1.0 0.237209 0.504003 0.563154 1.0000\n Y Y3 1.0 0.262791 0.49599699999999997 0.063154 1.0000\n Y Y4 1.0 0.762791 0.004003 0.936846 1.0000\n Y Y5 1.0 0.262791 0.004003 0.563154 1.0000\n Y Y6 1.0 0.762791 0.49599699999999997 0.436846 1.0000\n Y Y7 1.0 0.7372089999999999 0.504003 0.936846 1.0000\n Y Y8 1.0 0.237209 0.995997 0.063154 1.0000\n Y Y9 1.0 0.797496 0.2574 0.312006 1.0000\n Y Y10 1.0 0.297496 0.24259999999999998 0.687994 1.0000\n Y Y11 1.0 0.20250399999999996 0.7574 0.187994 1.0000\n Y Y12 1.0 0.702504 0.7426 0.812006 1.0000\n Y Y13 1.0 0.20250399999999996 0.7426 0.687994 1.0000\n Y Y14 1.0 0.702504 0.7574 0.312006 1.0000\n Y Y15 1.0 0.797496 0.24259999999999998 0.812006 1.0000\n Y Y16 1.0 0.297496 0.2574 0.187994 1.0000\n Al Al1 1.0 0.7024889999999999 0.021645 0.187891 1.0000\n Al Al2 1.0 0.20248899999999997 0.478355 0.812109 1.0000\n Al Al3 1.0 0.29751099999999997 0.521645 0.312109 1.0000\n Al Al4 1.0 0.797511 0.978355 0.687891 1.0000\n Al Al5 1.0 0.29751099999999997 0.978355 0.812109 1.0000\n Al Al6 1.0 0.797511 0.521645 0.187891 1.0000\n Al Al7 1.0 0.7024889999999999 0.478355 0.687891 1.0000\n Al Al8 1.0 0.20248899999999997 0.021645 0.312109 1.0000\n Al Al9 1.0 0.8058749999999999 0.275093 0.062728 1.0000\n Al Al10 1.0 0.305875 0.224907 0.937272 1.0000\n Al Al11 1.0 0.19412499999999996 0.775093 0.437272 1.0000\n Al Al12 1.0 0.6941249999999999 0.724907 0.562728 1.0000\n Al Al13 1.0 0.19412499999999996 0.724907 0.937272 1.0000\n Al Al14 1.0 0.6941249999999999 0.775093 0.062728 1.0000\n Al Al15 1.0 0.8058749999999999 0.224907 0.562728 1.0000\n Al Al16 1.0 0.305875 0.275093 0.437272 1.0000\n N N1 1.0 0.665694 0.48577 0.297146 1.0000\n N N2 1.0 0.165694 0.01423 0.702854 1.0000\n N N3 1.0 0.33430599999999994 0.9857699999999999 0.202854 1.0000\n N N4 1.0 0.8343059999999999 0.51423 0.797146 1.0000\n N N5 1.0 0.33430599999999994 0.51423 0.702854 1.0000\n N N6 1.0 0.8343059999999999 0.9857699999999999 0.297146 1.0000\n N N7 1.0 0.665694 0.01423 0.797146 1.0000\n N N8 1.0 0.165694 0.48577 0.202854 1.0000\n N N9 1.0 0.678774 0.262436 0.451649 1.0000\n N N10 1.0 0.178774 0.237564 0.548351 1.0000\n N N11 1.0 0.32122599999999996 0.762436 0.048351 1.0000\n N N12 1.0 0.821226 0.7375639999999999 0.951649 1.0000\n N N13 1.0 0.32122599999999996 0.7375639999999999 0.548351 1.0000\n N N14 1.0 0.821226 0.762436 0.451649 1.0000\n N N15 1.0 0.678774 0.237564 0.951649 1.0000\n N N16 1.0 0.178774 0.262436 0.048351 1.0000\n N N17 1.0 0.713693 0.45907099999999995 0.078265 1.0000\n N N18 1.0 0.213693 0.040929 0.921735 1.0000\n N N19 1.0 0.286307 0.9590709999999999 0.421735 1.0000\n N N20 1.0 0.7863069999999999 0.540929 0.578265 1.0000\n N N21 1.0 0.286307 0.540929 0.921735 1.0000\n N N22 1.0 0.7863069999999999 0.9590709999999999 0.078265 1.0000\n N N23 1.0 0.713693 0.040929 0.578265 1.0000\n N N24 1.0 0.213693 0.45907099999999995 0.421735 1.0000\n N N25 1.0 0.7390419999999999 0.20888199999999998 0.172949 1.0000\n N N26 1.0 0.239042 0.291118 0.827051 1.0000\n N N27 1.0 0.260958 0.708882 0.327051 1.0000\n N N28 1.0 0.760958 0.791118 0.672949 1.0000\n N N29 1.0 0.260958 0.791118 0.827051 1.0000\n N N30 1.0 0.760958 0.708882 0.172949 1.0000\n N N31 1.0 0.7390419999999999 0.291118 0.672949 1.0000\n N N32 1.0 0.239042 0.20888199999999998 0.327051 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16Al16N32Np\n_chemical_formula_sum \"Y16 Al16 N32 Np1\"\n_cell_length_a 5.117963\n_cell_length_b 10.130638\n_cell_length_c 16.120956\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7372089999999999 0.995997 0.436846 1.0000\n Y Y2 1.0 0.237209 0.504003 0.563154 1.0000\n Y Y3 1.0 0.262791 0.49599699999999997 0.063154 1.0000\n Y Y4 1.0 0.762791 0.004003 0.936846 1.0000\n Y Y5 1.0 0.262791 0.004003 0.563154 1.0000\n Y Y6 1.0 0.762791 0.49599699999999997 0.436846 1.0000\n Y Y7 1.0 0.7372089999999999 0.504003 0.936846 1.0000\n Y Y8 1.0 0.237209 0.995997 0.063154 1.0000\n Y Y9 1.0 0.797496 0.2574 0.312006 1.0000\n Y Y10 1.0 0.297496 0.24259999999999998 0.687994 1.0000\n Y Y11 1.0 0.20250399999999996 0.7574 0.187994 1.0000\n Y Y12 1.0 0.702504 0.7426 0.812006 1.0000\n Y Y13 1.0 0.20250399999999996 0.7426 0.687994 1.0000\n Y Y14 1.0 0.702504 0.7574 0.312006 1.0000\n Y Y15 1.0 0.797496 0.24259999999999998 0.812006 1.0000\n Y Y16 1.0 0.297496 0.2574 0.187994 1.0000\n Al Al1 1.0 0.7024889999999999 0.021645 0.187891 1.0000\n Al Al2 1.0 0.20248899999999997 0.478355 0.812109 1.0000\n Al Al3 1.0 0.29751099999999997 0.521645 0.312109 1.0000\n Al Al4 1.0 0.797511 0.978355 0.687891 1.0000\n Al Al5 1.0 0.29751099999999997 0.978355 0.812109 1.0000\n Al Al6 1.0 0.797511 0.521645 0.187891 1.0000\n Al Al7 1.0 0.7024889999999999 0.478355 0.687891 1.0000\n Al Al8 1.0 0.20248899999999997 0.021645 0.312109 1.0000\n Al Al9 1.0 0.8058749999999999 0.275093 0.062728 1.0000\n Al Al10 1.0 0.305875 0.224907 0.937272 1.0000\n Al Al11 1.0 0.19412499999999996 0.775093 0.437272 1.0000\n Al Al12 1.0 0.6941249999999999 0.724907 0.562728 1.0000\n Al Al13 1.0 0.19412499999999996 0.724907 0.937272 1.0000\n Al Al14 1.0 0.6941249999999999 0.775093 0.062728 1.0000\n Al Al15 1.0 0.8058749999999999 0.224907 0.562728 1.0000\n Al Al16 1.0 0.305875 0.275093 0.437272 1.0000\n N N1 1.0 0.665694 0.48577 0.297146 1.0000\n N N2 1.0 0.165694 0.01423 0.702854 1.0000\n N N3 1.0 0.33430599999999994 0.9857699999999999 0.202854 1.0000\n N N4 1.0 0.8343059999999999 0.51423 0.797146 1.0000\n N N5 1.0 0.33430599999999994 0.51423 0.702854 1.0000\n N N6 1.0 0.8343059999999999 0.9857699999999999 0.297146 1.0000\n N N7 1.0 0.665694 0.01423 0.797146 1.0000\n N N8 1.0 0.165694 0.48577 0.202854 1.0000\n N N9 1.0 0.678774 0.262436 0.451649 1.0000\n N N10 1.0 0.178774 0.237564 0.548351 1.0000\n N N11 1.0 0.32122599999999996 0.762436 0.048351 1.0000\n N N12 1.0 0.821226 0.7375639999999999 0.951649 1.0000\n N N13 1.0 0.32122599999999996 0.7375639999999999 0.548351 1.0000\n N N14 1.0 0.821226 0.762436 0.451649 1.0000\n N N15 1.0 0.678774 0.237564 0.951649 1.0000\n N N16 1.0 0.178774 0.262436 0.048351 1.0000\n N N17 1.0 0.713693 0.45907099999999995 0.078265 1.0000\n N N18 1.0 0.213693 0.040929 0.921735 1.0000\n N N19 1.0 0.286307 0.9590709999999999 0.421735 1.0000\n N N20 1.0 0.7863069999999999 0.540929 0.578265 1.0000\n N N21 1.0 0.286307 0.540929 0.921735 1.0000\n N N22 1.0 0.7863069999999999 0.9590709999999999 0.078265 1.0000\n N N23 1.0 0.713693 0.040929 0.578265 1.0000\n N N24 1.0 0.213693 0.45907099999999995 0.421735 1.0000\n N N25 1.0 0.7390419999999999 0.20888199999999998 0.172949 1.0000\n N N26 1.0 0.239042 0.291118 0.827051 1.0000\n N N27 1.0 0.260958 0.708882 0.327051 1.0000\n N N28 1.0 0.760958 0.791118 0.672949 1.0000\n N N29 1.0 0.260958 0.791118 0.827051 1.0000\n N N30 1.0 0.760958 0.708882 0.172949 1.0000\n N N31 1.0 0.7390419999999999 0.291118 0.672949 1.0000\n N N32 1.0 0.239042 0.20888199999999998 0.327051 1.0000\n Np Np1 1.0 0.18473018799999996 0.441874748 0.39325234800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9414655a-0f1e-4a04-ace3-e85ed57ea575", "mp_id": "mp-754770", "action_prompt": "Insert a Sb atom in the line between atoms at indices 17 and 9, and the inserted atom must be 1.86 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4F12\n_chemical_formula_sum \"Li4 Mn4 F12\"\n_cell_length_a 10.224994\n_cell_length_b 3.803119\n_cell_length_c 6.94525512\n_cell_angle_alpha 87.3230362\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.544647 0.727922 0.7918249999999998 1.0000\n Li Li2 1.0 0.955353 0.727922 0.291825 1.0000\n Li Li3 1.0 0.044647 0.272078 0.7081749999999997 1.0000\n Li Li4 1.0 0.455353 0.272078 0.208175 1.0000\n Mn Mn1 1.0 0.22067899999999996 0.75176 0.980061 1.0000\n Mn Mn2 1.0 0.279321 0.75176 0.48006099999999996 1.0000\n Mn Mn3 1.0 0.7206789999999998 0.24824000000000002 0.5199389999999999 1.0000\n Mn Mn4 1.0 0.779321 0.24824 0.019939 1.0000\n F F1 1.0 0.10795499999999998 0.780927 0.658318 1.0000\n F F2 1.0 0.392045 0.780927 0.15831799999999993 1.0000\n F F3 1.0 0.36465099999999995 0.710353 0.7627589999999996 1.0000\n F F4 1.0 0.644106 0.746835 0.556385 1.0000\n F F5 1.0 0.135349 0.710353 0.262759 1.0000\n F F6 1.0 0.855894 0.746835 0.056384999999999984 1.0000\n F F7 1.0 0.14410599999999998 0.2531649999999998 0.943615 1.0000\n F F8 1.0 0.864651 0.289647 0.7372409999999998 1.0000\n F F9 1.0 0.35589399999999993 0.253165 0.44361499999999987 1.0000\n F F10 1.0 0.6353489999999999 0.289647 0.23724099999999995 1.0000\n F F11 1.0 0.6079549999999999 0.219073 0.841682 1.0000\n F F12 1.0 0.8920449999999999 0.219073 0.34168199999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4F12Sb\n_chemical_formula_sum \"Li4 Mn4 F12 Sb1\"\n_cell_length_a 10.224994\n_cell_length_b 3.803119\n_cell_length_c 6.94525512\n_cell_angle_alpha 87.3230362\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.544647 0.727922 0.7918249999999998 1.0000\n Li Li2 1.0 0.955353 0.727922 0.291825 1.0000\n Li Li3 1.0 0.044647 0.272078 0.7081749999999997 1.0000\n Li Li4 1.0 0.455353 0.272078 0.208175 1.0000\n Mn Mn1 1.0 0.22067899999999996 0.75176 0.980061 1.0000\n Mn Mn2 1.0 0.279321 0.75176 0.48006099999999996 1.0000\n Mn Mn3 1.0 0.7206789999999998 0.24824000000000002 0.5199389999999999 1.0000\n Mn Mn4 1.0 0.779321 0.24824 0.019939 1.0000\n F F1 1.0 0.10795499999999998 0.780927 0.658318 1.0000\n F F2 1.0 0.392045 0.780927 0.15831799999999993 1.0000\n F F3 1.0 0.36465099999999995 0.710353 0.7627589999999996 1.0000\n F F4 1.0 0.644106 0.746835 0.556385 1.0000\n F F5 1.0 0.135349 0.710353 0.262759 1.0000\n F F6 1.0 0.855894 0.746835 0.056384999999999984 1.0000\n F F7 1.0 0.14410599999999998 0.2531649999999998 0.943615 1.0000\n F F8 1.0 0.864651 0.289647 0.7372409999999998 1.0000\n F F9 1.0 0.35589399999999993 0.253165 0.44361499999999987 1.0000\n F F10 1.0 0.6353489999999999 0.289647 0.23724099999999995 1.0000\n F F11 1.0 0.6079549999999999 0.219073 0.841682 1.0000\n F F12 1.0 0.8920449999999999 0.219073 0.34168199999999993 1.0000\n Sb Sb1 1.0 0.4915563359999999 0.57999348 0.19059750699999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ee12c70-83dd-4b2b-ad65-108041a3550f", "mp_id": "mp-1225843", "action_prompt": "Insert a Ac atom in the line between atoms at indices 2 and 59, and the inserted atom must be 3.40 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Te3H32O28\n_chemical_formula_sum \"K6 Te3 H32 O28\"\n_cell_length_a 8.16066967\n_cell_length_b 9.343131350000002\n_cell_length_c 10.28043837\n_cell_angle_alpha 101.91143083\n_cell_angle_beta 106.78901273\n_cell_angle_gamma 95.86402284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.38258299999999984 0.80824 0.04479300000000001 1.0000\n K K2 1.0 0.618628 0.19216599999999998 0.956721 1.0000\n K K3 1.0 0.99195 0.520189 0.303349 1.0000\n K K4 1.0 0.03708500000000004 0.465919 0.707264 1.0000\n K K5 1.0 0.415752 0.783687 0.41230300000000003 1.0000\n K K6 1.0 0.5785879999999997 0.214539 0.587823 1.0000\n Te Te1 1.0 0.12722299999999992 0.151154 0.048818 1.0000\n Te Te2 1.0 0.869734 0.84349 0.9442660000000003 1.0000\n Te Te3 1.0 0.0008839999999999998 0.005903000000000013 0.500549 1.0000\n H H1 1.0 0.8148780000000001 0.78588 0.521333 1.0000\n H H2 1.0 0.207507 0.23474100000000003 0.494638 1.0000\n H H3 1.0 0.16325000000000006 0.7582619999999999 0.5925710000000002 1.0000\n H H4 1.0 0.8300319999999997 0.258236 0.420849 1.0000\n H H5 1.0 0.213482 0.02686499999999994 0.842897 1.0000\n H H6 1.0 0.7863289999999996 0.973064 0.150577 1.0000\n H H7 1.0 0.27463 0.640346 0.6466880000000002 1.0000\n H H8 1.0 0.717272 0.36712700000000004 0.3518190000000001 1.0000\n H H9 1.0 0.960002 0.176998 0.221045 1.0000\n H H10 1.0 0.041353000000000015 0.823041 0.7765920000000001 1.0000\n H H11 1.0 0.37179799999999996 0.45043 0.475663 1.0000\n H H12 1.0 0.6832979999999996 0.524566 0.5319210000000001 1.0000\n H H13 1.0 0.292912 0.313858 0.338377 1.0000\n H H14 1.0 0.641985 0.65356 0.644076 1.0000\n H H15 1.0 0.44573999999999986 0.09200200000000001 0.27057600000000004 1.0000\n H H16 1.0 0.553183 0.9073369999999998 0.7287910000000002 1.0000\n H H17 1.0 0.6341029999999996 0.04343599999999998 0.323796 1.0000\n H H18 1.0 0.366374 0.959101 0.677763 1.0000\n H H19 1.0 0.078187 0.64055 0.096437 1.0000\n H H20 1.0 0.9200559999999994 0.35796099999999986 0.90139 1.0000\n H H21 1.0 0.7362789999999997 0.677159 0.12092100000000001 1.0000\n H H22 1.0 0.266745 0.319083 0.880436 1.0000\n H H23 1.0 0.5123609999999996 0.673033 0.80887 1.0000\n H H24 1.0 0.485164 0.328249 0.19242100000000004 1.0000\n H H25 1.0 0.7177790000000001 0.7352940000000001 0.2734720000000001 1.0000\n H H26 1.0 0.28616100000000005 0.26012800000000014 0.7280740000000002 1.0000\n H H27 1.0 0.9232639999999999 0.098097 0.715871 1.0000\n H H28 1.0 0.073224 0.9060780000000002 0.283272 1.0000\n H H29 1.0 0.40814999999999985 0.516331 0.816167 1.0000\n H H30 1.0 0.5973049999999998 0.483755 0.18717100000000006 1.0000\n H H31 1.0 0.18043 0.504976 0.089077 1.0000\n H H32 1.0 0.8199009999999997 0.49488399999999994 0.9091500000000001 1.0000\n O O1 1.0 0.907565 0.13719100000000006 0.6314410000000003 1.0000\n O O2 1.0 0.08952400000000002 0.870502 0.36950900000000003 1.0000\n O O3 1.0 0.2792799999999999 0.06040699999999997 0.9453070000000001 1.0000\n O O4 1.0 0.719126 0.9356069999999999 0.049429 1.0000\n O O5 1.0 0.660297 0.664325 0.18107200000000004 1.0000\n O O6 1.0 0.34292099999999986 0.33266900000000016 0.8205540000000002 1.0000\n O O7 1.0 0.190431 0.656684 0.561672 1.0000\n O O8 1.0 0.7940579999999997 0.357491 0.445272 1.0000\n O O9 1.0 0.917429 0.036639999999999916 0.887678 1.0000\n O O10 1.0 0.08061399999999996 0.957585 0.10494400000000001 1.0000\n O O11 1.0 0.397248 0.619062 0.806822 1.0000\n O O12 1.0 0.60259 0.38019 0.19690100000000002 1.0000\n O O13 1.0 0.9711479999999999 0.234847 0.152287 1.0000\n O O14 1.0 0.020408000000000086 0.7566940000000001 0.8361190000000002 1.0000\n O O15 1.0 0.7906930000000001 0.844203 0.45123700000000005 1.0000\n O O16 1.0 0.21092100000000003 0.16153500000000004 0.5544020000000001 1.0000\n O O17 1.0 0.509537 0.019285999999999994 0.315409 1.0000\n O O18 1.0 0.49073999999999995 0.9822329999999999 0.686418 1.0000\n O O19 1.0 0.190045 0.609066 0.142854 1.0000\n O O20 1.0 0.8098 0.39105100000000004 0.8540420000000001 1.0000\n O O21 1.0 0.328251 0.217843 0.20772500000000002 1.0000\n O O22 1.0 0.66708 0.777809 0.7867420000000003 1.0000\n O O23 1.0 0.12591300000000002 0.31925699999999996 0.9733500000000003 1.0000\n O O24 1.0 0.8722249999999997 0.67712 0.021840000000000005 1.0000\n O O25 1.0 0.874096 0.084395 0.353448 1.0000\n O O26 1.0 0.12158200000000004 0.926232 0.6495070000000001 1.0000\n O O27 1.0 0.27129600000000004 0.37009000000000003 0.42651200000000006 1.0000\n O O28 1.0 0.596622 0.586465 0.545425 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Te3H32O28Ac\n_chemical_formula_sum \"K6 Te3 H32 O28 Ac1\"\n_cell_length_a 8.16066967\n_cell_length_b 9.343131350000002\n_cell_length_c 10.28043837\n_cell_angle_alpha 101.91143083\n_cell_angle_beta 106.78901273\n_cell_angle_gamma 95.86402284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.38258299999999984 0.80824 0.04479300000000001 1.0000\n K K2 1.0 0.618628 0.19216599999999998 0.956721 1.0000\n K K3 1.0 0.99195 0.520189 0.303349 1.0000\n K K4 1.0 0.03708500000000004 0.465919 0.707264 1.0000\n K K5 1.0 0.415752 0.783687 0.41230300000000003 1.0000\n K K6 1.0 0.5785879999999997 0.214539 0.587823 1.0000\n Te Te1 1.0 0.12722299999999992 0.151154 0.048818 1.0000\n Te Te2 1.0 0.869734 0.84349 0.9442660000000003 1.0000\n Te Te3 1.0 0.0008839999999999998 0.005903000000000013 0.500549 1.0000\n H H1 1.0 0.8148780000000001 0.78588 0.521333 1.0000\n H H2 1.0 0.207507 0.23474100000000003 0.494638 1.0000\n H H3 1.0 0.16325000000000006 0.7582619999999999 0.5925710000000002 1.0000\n H H4 1.0 0.8300319999999997 0.258236 0.420849 1.0000\n H H5 1.0 0.213482 0.02686499999999994 0.842897 1.0000\n H H6 1.0 0.7863289999999996 0.973064 0.150577 1.0000\n H H7 1.0 0.27463 0.640346 0.6466880000000002 1.0000\n H H8 1.0 0.717272 0.36712700000000004 0.3518190000000001 1.0000\n H H9 1.0 0.960002 0.176998 0.221045 1.0000\n H H10 1.0 0.041353000000000015 0.823041 0.7765920000000001 1.0000\n H H11 1.0 0.37179799999999996 0.45043 0.475663 1.0000\n H H12 1.0 0.6832979999999996 0.524566 0.5319210000000001 1.0000\n H H13 1.0 0.292912 0.313858 0.338377 1.0000\n H H14 1.0 0.641985 0.65356 0.644076 1.0000\n H H15 1.0 0.44573999999999986 0.09200200000000001 0.27057600000000004 1.0000\n H H16 1.0 0.553183 0.9073369999999998 0.7287910000000002 1.0000\n H H17 1.0 0.6341029999999996 0.04343599999999998 0.323796 1.0000\n H H18 1.0 0.366374 0.959101 0.677763 1.0000\n H H19 1.0 0.078187 0.64055 0.096437 1.0000\n H H20 1.0 0.9200559999999994 0.35796099999999986 0.90139 1.0000\n H H21 1.0 0.7362789999999997 0.677159 0.12092100000000001 1.0000\n H H22 1.0 0.266745 0.319083 0.880436 1.0000\n H H23 1.0 0.5123609999999996 0.673033 0.80887 1.0000\n H H24 1.0 0.485164 0.328249 0.19242100000000004 1.0000\n H H25 1.0 0.7177790000000001 0.7352940000000001 0.2734720000000001 1.0000\n H H26 1.0 0.28616100000000005 0.26012800000000014 0.7280740000000002 1.0000\n H H27 1.0 0.9232639999999999 0.098097 0.715871 1.0000\n H H28 1.0 0.073224 0.9060780000000002 0.283272 1.0000\n H H29 1.0 0.40814999999999985 0.516331 0.816167 1.0000\n H H30 1.0 0.5973049999999998 0.483755 0.18717100000000006 1.0000\n H H31 1.0 0.18043 0.504976 0.089077 1.0000\n H H32 1.0 0.8199009999999997 0.49488399999999994 0.9091500000000001 1.0000\n O O1 1.0 0.907565 0.13719100000000006 0.6314410000000003 1.0000\n O O2 1.0 0.08952400000000002 0.870502 0.36950900000000003 1.0000\n O O3 1.0 0.2792799999999999 0.06040699999999997 0.9453070000000001 1.0000\n O O4 1.0 0.719126 0.9356069999999999 0.049429 1.0000\n O O5 1.0 0.660297 0.664325 0.18107200000000004 1.0000\n O O6 1.0 0.34292099999999986 0.33266900000000016 0.8205540000000002 1.0000\n O O7 1.0 0.190431 0.656684 0.561672 1.0000\n O O8 1.0 0.7940579999999997 0.357491 0.445272 1.0000\n O O9 1.0 0.917429 0.036639999999999916 0.887678 1.0000\n O O10 1.0 0.08061399999999996 0.957585 0.10494400000000001 1.0000\n O O11 1.0 0.397248 0.619062 0.806822 1.0000\n O O12 1.0 0.60259 0.38019 0.19690100000000002 1.0000\n O O13 1.0 0.9711479999999999 0.234847 0.152287 1.0000\n O O14 1.0 0.020408000000000086 0.7566940000000001 0.8361190000000002 1.0000\n O O15 1.0 0.7906930000000001 0.844203 0.45123700000000005 1.0000\n O O16 1.0 0.21092100000000003 0.16153500000000004 0.5544020000000001 1.0000\n O O17 1.0 0.509537 0.019285999999999994 0.315409 1.0000\n O O18 1.0 0.49073999999999995 0.9822329999999999 0.686418 1.0000\n O O19 1.0 0.190045 0.609066 0.142854 1.0000\n O O20 1.0 0.8098 0.39105100000000004 0.8540420000000001 1.0000\n O O21 1.0 0.328251 0.217843 0.20772500000000002 1.0000\n O O22 1.0 0.66708 0.777809 0.7867420000000003 1.0000\n O O23 1.0 0.12591300000000002 0.31925699999999996 0.9733500000000003 1.0000\n O O24 1.0 0.8722249999999997 0.67712 0.021840000000000005 1.0000\n O O25 1.0 0.874096 0.084395 0.353448 1.0000\n O O26 1.0 0.12158200000000004 0.926232 0.6495070000000001 1.0000\n O O27 1.0 0.27129600000000004 0.37009000000000003 0.42651200000000006 1.0000\n O O28 1.0 0.596622 0.586465 0.545425 1.0000\n Ac Ac1 1.0 0.5701479700000001 0.5669383020000001 0.21892863 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8888386e-6bca-4059-a4a3-0ca901cb23ec", "mp_id": "mp-774653", "action_prompt": "Insert a Hs atom in the line between atoms at indices 12 and 27, and the inserted atom must be 5.66 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Cu2Sn3O16\n_chemical_formula_sum \"Li4 Mn3 Cu2 Sn3 O16\"\n_cell_length_a 6.08433247\n_cell_length_b 6.10424729\n_cell_length_c 9.81937428\n_cell_angle_alpha 89.99063356\n_cell_angle_beta 87.51752301\n_cell_angle_gamma 120.10967292000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34084299999999995 0.670435 0.8844670000000001 1.0000\n Li Li2 1.0 0.981205 0.9906110000000001 0.994463 1.0000\n Li Li3 1.0 0.991461 0.995765 0.501343 1.0000\n Li Li4 1.0 0.6656509999999999 0.3328360000000001 0.393129 1.0000\n Mn Mn1 1.0 0.665898 0.832935 0.2167 1.0000\n Mn Mn2 1.0 0.832371 0.663752 0.715333 1.0000\n Mn Mn3 1.0 0.8322959999999999 0.16857399999999997 0.715328 1.0000\n Cu Cu1 1.0 0.33186399999999994 0.665964 0.49316800000000005 1.0000\n Cu Cu2 1.0 0.672267 0.336144 0.9853430000000001 1.0000\n Sn Sn1 1.0 0.16989899999999997 0.83061 0.214386 1.0000\n Sn Sn2 1.0 0.169871 0.339281 0.214384 1.0000\n Sn Sn3 1.0 0.341878 0.17098599999999997 0.713268 1.0000\n O O1 1.0 0.15450900000000012 0.8351870000000001 0.601594 1.0000\n O O2 1.0 0.017061000000000014 0.508498 0.334141 1.0000\n O O3 1.0 0.36627 0.683162 0.100523 1.0000\n O O4 1.0 0.9761889999999998 0.9880600000000002 0.318722 1.0000\n O O5 1.0 0.9768569999999999 0.988411 0.811461 1.0000\n O O6 1.0 0.154488 0.319388 0.601588 1.0000\n O O7 1.0 0.485705 0.959449 0.338604 1.0000\n O O8 1.0 0.48568300000000003 0.5262630000000001 0.338614 1.0000\n O O9 1.0 0.326914 0.163499 0.092745 1.0000\n O O10 1.0 0.691211 0.845637 0.614823 1.0000\n O O11 1.0 0.5242550000000001 0.4935310000000001 0.829695 1.0000\n O O12 1.0 0.524175 0.030674000000000003 0.82965 1.0000\n O O13 1.0 0.699011 0.349559 0.606736 1.0000\n O O14 1.0 0.835153 0.688234 0.10623500000000001 1.0000\n O O15 1.0 0.951862 0.475916 0.835211 1.0000\n O O16 1.0 0.8351519999999998 0.14694 0.106188 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Cu2Sn3O16Hs\n_chemical_formula_sum \"Li4 Mn3 Cu2 Sn3 O16 Hs1\"\n_cell_length_a 6.08433247\n_cell_length_b 6.10424729\n_cell_length_c 9.81937428\n_cell_angle_alpha 89.99063356\n_cell_angle_beta 87.51752301\n_cell_angle_gamma 120.10967292000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34084299999999995 0.670435 0.8844670000000001 1.0000\n Li Li2 1.0 0.981205 0.9906110000000001 0.994463 1.0000\n Li Li3 1.0 0.991461 0.995765 0.501343 1.0000\n Li Li4 1.0 0.6656509999999999 0.3328360000000001 0.393129 1.0000\n Mn Mn1 1.0 0.665898 0.832935 0.2167 1.0000\n Mn Mn2 1.0 0.832371 0.663752 0.715333 1.0000\n Mn Mn3 1.0 0.8322959999999999 0.16857399999999997 0.715328 1.0000\n Cu Cu1 1.0 0.33186399999999994 0.665964 0.49316800000000005 1.0000\n Cu Cu2 1.0 0.672267 0.336144 0.9853430000000001 1.0000\n Sn Sn1 1.0 0.16989899999999997 0.83061 0.214386 1.0000\n Sn Sn2 1.0 0.169871 0.339281 0.214384 1.0000\n Sn Sn3 1.0 0.341878 0.17098599999999997 0.713268 1.0000\n O O1 1.0 0.15450900000000012 0.8351870000000001 0.601594 1.0000\n O O2 1.0 0.017061000000000014 0.508498 0.334141 1.0000\n O O3 1.0 0.36627 0.683162 0.100523 1.0000\n O O4 1.0 0.9761889999999998 0.9880600000000002 0.318722 1.0000\n O O5 1.0 0.9768569999999999 0.988411 0.811461 1.0000\n O O6 1.0 0.154488 0.319388 0.601588 1.0000\n O O7 1.0 0.485705 0.959449 0.338604 1.0000\n O O8 1.0 0.48568300000000003 0.5262630000000001 0.338614 1.0000\n O O9 1.0 0.326914 0.163499 0.092745 1.0000\n O O10 1.0 0.691211 0.845637 0.614823 1.0000\n O O11 1.0 0.5242550000000001 0.4935310000000001 0.829695 1.0000\n O O12 1.0 0.524175 0.030674000000000003 0.82965 1.0000\n O O13 1.0 0.699011 0.349559 0.606736 1.0000\n O O14 1.0 0.835153 0.688234 0.10623500000000001 1.0000\n O O15 1.0 0.951862 0.475916 0.835211 1.0000\n O O16 1.0 0.8351519999999998 0.14694 0.106188 1.0000\n Hs Hs1 1.0 0.6016914509999999 0.383008721 0.27611225799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73dc444d-4a30-46dd-8208-1c222cc9bade", "mp_id": "mp-16623", "action_prompt": "Insert a Mg atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.90 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al14Au6\n_chemical_formula_sum \"Dy2 Al14 Au6\"\n_cell_length_a 8.38060428\n_cell_length_b 8.38060428\n_cell_length_c 8.38060463\n_cell_angle_alpha 57.34452265999998\n_cell_angle_beta 57.344522659999996\n_cell_angle_gamma 57.34453745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.4999999999999999 0.5000000000000003 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.43184490999999986 0.6470605000000004 0.83203347 1.0000\n Al Al2 1.0 0.8320334700000002 0.43184491 0.6470605 1.0000\n Al Al3 1.0 0.6470605 0.8320334699999999 0.43184491 1.0000\n Al Al4 1.0 0.06815508999999999 0.6679665300000001 0.8529395 1.0000\n Al Al5 1.0 0.8529395000000003 0.06815509000000003 0.66796653 1.0000\n Al Al6 1.0 0.6679665299999998 0.8529395000000003 0.06815509000000002 1.0000\n Al Al7 1.0 0.56815509 0.3529395 0.16796653 1.0000\n Al Al8 1.0 0.16796652999999998 0.56815509 0.3529395 1.0000\n Al Al9 1.0 0.25000000000000006 0.25000000000000017 0.25 1.0000\n Al Al10 1.0 0.75 0.75 0.75 1.0000\n Al Al11 1.0 0.33203346999999994 0.1470605 0.93184491 1.0000\n Al Al12 1.0 0.1470605 0.93184491 0.33203347 1.0000\n Al Al13 1.0 0.93184491 0.33203347 0.1470605 1.0000\n Al Al14 1.0 0.3529394999999997 0.16796653 0.56815509 1.0000\n Au Au1 1.0 0.7500000000000001 0.07448806 0.42551194 1.0000\n Au Au2 1.0 0.42551194 0.75 0.07448806 1.0000\n Au Au3 1.0 0.07448806 0.42551194 0.75 1.0000\n Au Au4 1.0 0.25 0.92551194 0.57448806 1.0000\n Au Au5 1.0 0.5744880599999999 0.25000000000000006 0.92551194 1.0000\n Au Au6 1.0 0.9255119400000007 0.57448806 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al14Au6Mg\n_chemical_formula_sum \"Dy2 Al14 Au6 Mg1\"\n_cell_length_a 8.38060428\n_cell_length_b 8.38060428\n_cell_length_c 8.38060463\n_cell_angle_alpha 57.34452265999998\n_cell_angle_beta 57.344522659999996\n_cell_angle_gamma 57.34453745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.4999999999999999 0.5000000000000003 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.43184490999999986 0.6470605000000004 0.83203347 1.0000\n Al Al2 1.0 0.8320334700000002 0.43184491 0.6470605 1.0000\n Al Al3 1.0 0.6470605 0.8320334699999999 0.43184491 1.0000\n Al Al4 1.0 0.06815508999999999 0.6679665300000001 0.8529395 1.0000\n Al Al5 1.0 0.8529395000000003 0.06815509000000003 0.66796653 1.0000\n Al Al6 1.0 0.6679665299999998 0.8529395000000003 0.06815509000000002 1.0000\n Al Al7 1.0 0.56815509 0.3529395 0.16796653 1.0000\n Al Al8 1.0 0.16796652999999998 0.56815509 0.3529395 1.0000\n Al Al9 1.0 0.25000000000000006 0.25000000000000017 0.25 1.0000\n Al Al10 1.0 0.75 0.75 0.75 1.0000\n Al Al11 1.0 0.33203346999999994 0.1470605 0.93184491 1.0000\n Al Al12 1.0 0.1470605 0.93184491 0.33203347 1.0000\n Al Al13 1.0 0.93184491 0.33203347 0.1470605 1.0000\n Al Al14 1.0 0.3529394999999997 0.16796653 0.56815509 1.0000\n Au Au1 1.0 0.7500000000000001 0.07448806 0.42551194 1.0000\n Au Au2 1.0 0.42551194 0.75 0.07448806 1.0000\n Au Au3 1.0 0.07448806 0.42551194 0.75 1.0000\n Au Au4 1.0 0.25 0.92551194 0.57448806 1.0000\n Au Au5 1.0 0.5744880599999999 0.25000000000000006 0.92551194 1.0000\n Au Au6 1.0 0.9255119400000007 0.57448806 0.25 1.0000\n Mg Mg1 1.0 0.5622065915000001 0.64045015781 0.47117039692999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7723153-bc30-4d72-b4ef-696a97f1641f", "mp_id": "mp-1191448", "action_prompt": "Insert a Bh atom in the line between atoms at indices 11 and 7, and the inserted atom must be 1.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2I4O16\n_chemical_formula_sum \"Co2 I4 O16\"\n_cell_length_a 4.66295458\n_cell_length_b 6.6695645\n_cell_length_c 10.05738111\n_cell_angle_alpha 95.95701042\n_cell_angle_beta 91.16647125\n_cell_angle_gamma 89.43641549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 5.584478191183725e-17 4.9940745150561634e-17 0.4999999999999998 1.0000\n I I1 1.0 0.39167 0.7654690000000003 0.7306229999999999 1.0000\n I I2 1.0 0.60833 0.23453100000000007 0.269377 1.0000\n I I3 1.0 0.9161629999999998 0.287122 0.7694619999999999 1.0000\n I I4 1.0 0.083837 0.712878 0.23053799999999994 1.0000\n O O1 1.0 0.1882 0.783745 0.889846 1.0000\n O O2 1.0 0.8118 0.21625500000000009 0.11015399999999999 1.0000\n O O3 1.0 0.23546099999999998 0.9989880000000002 0.6595119999999999 1.0000\n O O4 1.0 0.7645389999999999 0.0010119999999999827 0.3404879999999999 1.0000\n O O5 1.0 0.16165899999999997 0.5789310000000001 0.6396379999999998 1.0000\n O O6 1.0 0.838341 0.421069 0.36036199999999996 1.0000\n O O7 1.0 0.770185 0.8060920000000004 0.02768899999999999 1.0000\n O O8 1.0 0.229815 0.193908 0.9723109999999998 1.0000\n O O9 1.0 0.759304 0.06897200000000002 0.852532 1.0000\n O O10 1.0 0.240696 0.9310280000000003 0.147468 1.0000\n O O11 1.0 0.766655 0.1974450000000001 0.5999419999999999 1.0000\n O O12 1.0 0.233345 0.8025550000000002 0.400058 1.0000\n O O13 1.0 0.624191 0.46144500000000005 0.812927 1.0000\n O O14 1.0 0.375809 0.538555 0.187073 1.0000\n O O15 1.0 0.776954 0.8080720000000003 0.545135 1.0000\n O O16 1.0 0.223046 0.191928 0.454865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2I4O16Bh\n_chemical_formula_sum \"Co2 I4 O16 Bh1\"\n_cell_length_a 4.66295458\n_cell_length_b 6.6695645\n_cell_length_c 10.05738111\n_cell_angle_alpha 95.95701042\n_cell_angle_beta 91.16647125\n_cell_angle_gamma 89.43641549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 5.584478191183725e-17 4.9940745150561634e-17 0.4999999999999998 1.0000\n I I1 1.0 0.39167 0.7654690000000003 0.7306229999999999 1.0000\n I I2 1.0 0.60833 0.23453100000000007 0.269377 1.0000\n I I3 1.0 0.9161629999999998 0.287122 0.7694619999999999 1.0000\n I I4 1.0 0.083837 0.712878 0.23053799999999994 1.0000\n O O1 1.0 0.1882 0.783745 0.889846 1.0000\n O O2 1.0 0.8118 0.21625500000000009 0.11015399999999999 1.0000\n O O3 1.0 0.23546099999999998 0.9989880000000002 0.6595119999999999 1.0000\n O O4 1.0 0.7645389999999999 0.0010119999999999827 0.3404879999999999 1.0000\n O O5 1.0 0.16165899999999997 0.5789310000000001 0.6396379999999998 1.0000\n O O6 1.0 0.838341 0.421069 0.36036199999999996 1.0000\n O O7 1.0 0.770185 0.8060920000000004 0.02768899999999999 1.0000\n O O8 1.0 0.229815 0.193908 0.9723109999999998 1.0000\n O O9 1.0 0.759304 0.06897200000000002 0.852532 1.0000\n O O10 1.0 0.240696 0.9310280000000003 0.147468 1.0000\n O O11 1.0 0.766655 0.1974450000000001 0.5999419999999999 1.0000\n O O12 1.0 0.233345 0.8025550000000002 0.400058 1.0000\n O O13 1.0 0.624191 0.46144500000000005 0.812927 1.0000\n O O14 1.0 0.375809 0.538555 0.187073 1.0000\n O O15 1.0 0.776954 0.8080720000000003 0.545135 1.0000\n O O16 1.0 0.223046 0.191928 0.454865 1.0000\n Bh Bh1 1.0 0.823902696 0.30965018400000005 0.22424884799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "054adb0f-0fe4-4757-b1b2-5ab6ec935d29", "mp_id": "mp-558801", "action_prompt": "Insert a S atom in the line between atoms at indices 23 and 25, and the inserted atom must be 4.12 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Pr8Cl18O4\n_chemical_formula_sum \"K4 Pr8 Cl18 O4\"\n_cell_length_a 11.496786\n_cell_length_b 8.479488\n_cell_length_c 9.59411548\n_cell_angle_alpha 75.56137175\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.451692 0.7607229999999997 0.44669600000000004 1.0000\n K K2 1.0 0.951692 0.239277 0.553304 1.0000\n K K3 1.0 0.548308 0.239277 0.553304 1.0000\n K K4 1.0 0.048308 0.7607229999999997 0.44669600000000004 1.0000\n Pr Pr1 1.0 0.75 0.6184469999999999 0.160761 1.0000\n Pr Pr2 1.0 0.25 0.3815529999999997 0.839239 1.0000\n Pr Pr3 1.0 0.456634 0.7156060000000001 0.955917 1.0000\n Pr Pr4 1.0 0.956634 0.284394 0.044083 1.0000\n Pr Pr5 1.0 0.543366 0.284394 0.044083 1.0000\n Pr Pr6 1.0 0.25 0.387293 0.21407200000000007 1.0000\n Pr Pr7 1.0 0.75 0.6127069999999999 0.785928 1.0000\n Pr Pr8 1.0 0.043366 0.7156060000000001 0.955917 1.0000\n Cl Cl1 1.0 0.414706 0.12201899999999999 0.300288 1.0000\n Cl Cl2 1.0 0.09257499999999998 0.10649299999999996 0.8761180000000001 1.0000\n Cl Cl3 1.0 0.25 0.748448 0.13442 1.0000\n Cl Cl4 1.0 0.75 0.2515519999999999 0.8655800000000001 1.0000\n Cl Cl5 1.0 0.500184 0.5101369999999996 0.27692100000000003 1.0000\n Cl Cl6 1.0 0.585294 0.877981 0.699712 1.0000\n Cl Cl7 1.0 0.25 0.399783 0.522226 1.0000\n Cl Cl8 1.0 0.75 0.600217 0.477774 1.0000\n Cl Cl9 1.0 0.085294 0.12201899999999999 0.300288 1.0000\n Cl Cl10 1.0 0.9074249999999999 0.8935069999999999 0.123882 1.0000\n Cl Cl11 1.0 0.000184 0.489863 0.723079 1.0000\n Cl Cl12 1.0 0.407425 0.10649299999999996 0.8761180000000001 1.0000\n Cl Cl13 1.0 0.49981599999999987 0.489863 0.723079 1.0000\n Cl Cl14 1.0 0.592575 0.8935069999999999 0.123882 1.0000\n Cl Cl15 1.0 0.914706 0.877981 0.699712 1.0000\n Cl Cl16 1.0 0.9998159999999999 0.5101369999999996 0.27692100000000003 1.0000\n Cl Cl17 1.0 0.25 0.747365 0.757088 1.0000\n Cl Cl18 1.0 0.75 0.25263499999999983 0.24291200000000002 1.0000\n O O1 1.0 0.12150899999999998 0.451791 0.011138000000000002 1.0000\n O O2 1.0 0.8784909999999998 0.5482090000000001 0.988862 1.0000\n O O3 1.0 0.37849099999999997 0.451791 0.011138000000000002 1.0000\n O O4 1.0 0.621509 0.5482090000000001 0.988862 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Pr8Cl18O4S\n_chemical_formula_sum \"K4 Pr8 Cl18 O4 S1\"\n_cell_length_a 11.496786\n_cell_length_b 8.479488\n_cell_length_c 9.59411548\n_cell_angle_alpha 75.56137175\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.451692 0.7607229999999997 0.44669600000000004 1.0000\n K K2 1.0 0.951692 0.239277 0.553304 1.0000\n K K3 1.0 0.548308 0.239277 0.553304 1.0000\n K K4 1.0 0.048308 0.7607229999999997 0.44669600000000004 1.0000\n Pr Pr1 1.0 0.75 0.6184469999999999 0.160761 1.0000\n Pr Pr2 1.0 0.25 0.3815529999999997 0.839239 1.0000\n Pr Pr3 1.0 0.456634 0.7156060000000001 0.955917 1.0000\n Pr Pr4 1.0 0.956634 0.284394 0.044083 1.0000\n Pr Pr5 1.0 0.543366 0.284394 0.044083 1.0000\n Pr Pr6 1.0 0.25 0.387293 0.21407200000000007 1.0000\n Pr Pr7 1.0 0.75 0.6127069999999999 0.785928 1.0000\n Pr Pr8 1.0 0.043366 0.7156060000000001 0.955917 1.0000\n Cl Cl1 1.0 0.414706 0.12201899999999999 0.300288 1.0000\n Cl Cl2 1.0 0.09257499999999998 0.10649299999999996 0.8761180000000001 1.0000\n Cl Cl3 1.0 0.25 0.748448 0.13442 1.0000\n Cl Cl4 1.0 0.75 0.2515519999999999 0.8655800000000001 1.0000\n Cl Cl5 1.0 0.500184 0.5101369999999996 0.27692100000000003 1.0000\n Cl Cl6 1.0 0.585294 0.877981 0.699712 1.0000\n Cl Cl7 1.0 0.25 0.399783 0.522226 1.0000\n Cl Cl8 1.0 0.75 0.600217 0.477774 1.0000\n Cl Cl9 1.0 0.085294 0.12201899999999999 0.300288 1.0000\n Cl Cl10 1.0 0.9074249999999999 0.8935069999999999 0.123882 1.0000\n Cl Cl11 1.0 0.000184 0.489863 0.723079 1.0000\n Cl Cl12 1.0 0.407425 0.10649299999999996 0.8761180000000001 1.0000\n Cl Cl13 1.0 0.49981599999999987 0.489863 0.723079 1.0000\n Cl Cl14 1.0 0.592575 0.8935069999999999 0.123882 1.0000\n Cl Cl15 1.0 0.914706 0.877981 0.699712 1.0000\n Cl Cl16 1.0 0.9998159999999999 0.5101369999999996 0.27692100000000003 1.0000\n Cl Cl17 1.0 0.25 0.747365 0.757088 1.0000\n Cl Cl18 1.0 0.75 0.25263499999999983 0.24291200000000002 1.0000\n O O1 1.0 0.12150899999999998 0.451791 0.011138000000000002 1.0000\n O O2 1.0 0.8784909999999998 0.5482090000000001 0.988862 1.0000\n O O3 1.0 0.37849099999999997 0.451791 0.011138000000000002 1.0000\n O O4 1.0 0.621509 0.5482090000000001 0.988862 1.0000\n S S1 1.0 0.49426034999999996 0.4756025659999999 0.523319316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "376df771-d52a-47ba-b5e7-76565ec9bc31", "mp_id": "mp-1192120", "action_prompt": "Insert a Np atom in the line between atoms at indices 0 and 20, and the inserted atom must be 2.72 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si3N6F12\n_chemical_formula_sum \"Si3 N6 F12\"\n_cell_length_a 18.42231637\n_cell_length_b 18.422316369999997\n_cell_length_c 18.422316370000004\n_cell_angle_alpha 163.13371695\n_cell_angle_beta 163.00515556999994\n_cell_angle_gamma 24.032366070000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.3214570000000002 0.8214569999999998 0.49999999999999994 1.0000\n Si Si3 1.0 0.678543 0.17854299999999992 0.49999999999999994 1.0000\n N N1 1.0 0.9416600000000002 0.94166 0.0 1.0000\n N N2 1.0 0.058339999999999996 0.058339999999999996 0.0 1.0000\n N N3 1.0 0.26292800000000044 0.7629279999999997 0.49999999999999994 1.0000\n N N4 1.0 0.7370720000000002 0.23707199999999992 0.49999999999999994 1.0000\n N N5 1.0 0.3805990000000001 0.880599 0.49999999999999994 1.0000\n N N6 1.0 0.619401 0.11940099999999995 0.49999999999999994 1.0000\n F F1 1.0 0.21391900000000003 0.21497299999999997 0.428891 1.0000\n F F2 1.0 0.7860810000000001 0.21497299999999997 0.001054 1.0000\n F F3 1.0 0.21391900000000033 0.7850269999999997 0.998946 1.0000\n F F4 1.0 0.7860810000000004 0.7850269999999997 0.571109 1.0000\n F F5 1.0 0.5356490000000002 0.03674899999999995 0.928302 1.0000\n F F6 1.0 0.4643510000000001 0.392653 0.5011 1.0000\n F F7 1.0 0.8915530000000002 0.963251 0.4989 1.0000\n F F8 1.0 0.10844700000000024 0.6073469999999996 0.071698 1.0000\n F F9 1.0 0.4643510000000001 0.963251 0.071698 1.0000\n F F10 1.0 0.5356490000000005 0.6073469999999996 0.4989 1.0000\n F F11 1.0 0.10844700000000015 0.03674899999999995 0.5011 1.0000\n F F12 1.0 0.8915529999999999 0.392653 0.928302 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si3N6F12Np\n_chemical_formula_sum \"Si3 N6 F12 Np1\"\n_cell_length_a 18.42231637\n_cell_length_b 18.422316369999997\n_cell_length_c 18.422316370000004\n_cell_angle_alpha 163.13371695\n_cell_angle_beta 163.00515556999994\n_cell_angle_gamma 24.032366070000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.3214570000000002 0.8214569999999998 0.49999999999999994 1.0000\n Si Si3 1.0 0.678543 0.17854299999999992 0.49999999999999994 1.0000\n N N1 1.0 0.9416600000000002 0.94166 0.0 1.0000\n N N2 1.0 0.058339999999999996 0.058339999999999996 0.0 1.0000\n N N3 1.0 0.26292800000000044 0.7629279999999997 0.49999999999999994 1.0000\n N N4 1.0 0.7370720000000002 0.23707199999999992 0.49999999999999994 1.0000\n N N5 1.0 0.3805990000000001 0.880599 0.49999999999999994 1.0000\n N N6 1.0 0.619401 0.11940099999999995 0.49999999999999994 1.0000\n F F1 1.0 0.21391900000000003 0.21497299999999997 0.428891 1.0000\n F F2 1.0 0.7860810000000001 0.21497299999999997 0.001054 1.0000\n F F3 1.0 0.21391900000000033 0.7850269999999997 0.998946 1.0000\n F F4 1.0 0.7860810000000004 0.7850269999999997 0.571109 1.0000\n F F5 1.0 0.5356490000000002 0.03674899999999995 0.928302 1.0000\n F F6 1.0 0.4643510000000001 0.392653 0.5011 1.0000\n F F7 1.0 0.8915530000000002 0.963251 0.4989 1.0000\n F F8 1.0 0.10844700000000024 0.6073469999999996 0.071698 1.0000\n F F9 1.0 0.4643510000000001 0.963251 0.071698 1.0000\n F F10 1.0 0.5356490000000005 0.6073469999999996 0.4989 1.0000\n F F11 1.0 0.10844700000000015 0.03674899999999995 0.5011 1.0000\n F F12 1.0 0.8915529999999999 0.392653 0.928302 1.0000\n Np Np1 1.0 0.319175974 0.14056977399999995 0.33233211599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7561b1ef-1548-4b71-b8e5-3133f10dec80", "mp_id": "mp-1216954", "action_prompt": "Insert a Ar atom in the line between atoms at indices 10 and 9, and the inserted atom must be 0.35 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6\n_chemical_formula_sum \"Tm6 Sc6 Ge6\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6Ar\n_chemical_formula_sum \"Tm6 Sc6 Ge6 Ar1\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n Ar Ar1 1.0 0.7770920090000001 0.5894931440000001 0.3678253479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb3fbe7d-d464-4234-857f-fb463a210355", "mp_id": "mp-1204089", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 40, and the inserted atom must be 8.05 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Li6U6P12S48\n_chemical_formula_sum \"Cs6 Li6 U6 P12 S48\"\n_cell_length_a 13.24006715\n_cell_length_b 13.24006715\n_cell_length_c 13.24006738\n_cell_angle_alpha 72.46178374\n_cell_angle_beta 72.46178374\n_cell_angle_gamma 72.46178663\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7499999999999998 0.7499999999999998 0.7499999999999999 1.0000\n Cs Cs3 1.0 0.42256281000000023 0.4225628099999999 0.42256281 1.0000\n Cs Cs4 1.0 0.9225628099999997 0.9225628099999997 0.9225628099999997 1.0000\n Cs Cs5 1.0 0.5774371899999999 0.5774371899999998 0.57743719 1.0000\n Cs Cs6 1.0 0.07743718999999998 0.07743718999999998 0.07743719 1.0000\n Li Li1 1.0 0.8889371399999999 0.61106286 0.25 1.0000\n Li Li2 1.0 0.61106286 0.25 0.88893714 1.0000\n Li Li3 1.0 0.25000000000000006 0.88893714 0.61106286 1.0000\n Li Li4 1.0 0.38893714 0.7499999999999998 0.11106286 1.0000\n Li Li5 1.0 0.7500000000000001 0.11106285999999999 0.38893714 1.0000\n Li Li6 1.0 0.11106286000000007 0.38893713999999985 0.7499999999999999 1.0000\n U U1 1.0 0.58658434 0.91341566 0.25 1.0000\n U U2 1.0 0.9134156599999999 0.25 0.58658434 1.0000\n U U3 1.0 0.2500000000000001 0.58658434 0.91341566 1.0000\n U U4 1.0 0.08658434000000002 0.7499999999999998 0.41341566 1.0000\n U U5 1.0 0.7499999999999998 0.4134156600000001 0.08658434 1.0000\n U U6 1.0 0.41341565999999996 0.08658434000000002 0.7499999999999999 1.0000\n P P1 1.0 0.18926310000000002 0.17288827000000004 0.62509332 1.0000\n P P2 1.0 0.17288827000000004 0.62509332 0.1892631 1.0000\n P P3 1.0 0.6250933199999998 0.1892630999999999 0.17288826999999998 1.0000\n P P4 1.0 0.6892631 0.12509331999999992 0.67288827 1.0000\n P P5 1.0 0.1250933199999999 0.67288827 0.6892631 1.0000\n P P6 1.0 0.6728882699999998 0.6892631 0.12509332 1.0000\n P P7 1.0 0.8107369 0.8271117300000002 0.37490667999999994 1.0000\n P P8 1.0 0.82711173 0.37490667999999994 0.8107368999999999 1.0000\n P P9 1.0 0.3749066799999999 0.8107369000000001 0.82711173 1.0000\n P P10 1.0 0.3107369000000001 0.87490668 0.32711172999999993 1.0000\n P P11 1.0 0.87490668 0.3271117299999999 0.3107369 1.0000\n P P12 1.0 0.3271117300000004 0.3107369 0.87490668 1.0000\n S S1 1.0 0.35011895 0.16355508999999996 0.54587665 1.0000\n S S2 1.0 0.16355509 0.54587665 0.35011895 1.0000\n S S3 1.0 0.5458766499999999 0.35011894999999993 0.16355509 1.0000\n S S4 1.0 0.8501189499999999 0.045876650000000026 0.6635550899999999 1.0000\n S S5 1.0 0.04587664999999994 0.66355509 0.85011895 1.0000\n S S6 1.0 0.66355509 0.8501189499999997 0.04587665 1.0000\n S S7 1.0 0.64988105 0.83644491 0.45412335 1.0000\n S S8 1.0 0.83644491 0.4541233499999999 0.64988105 1.0000\n S S9 1.0 0.45412335000000004 0.6498810499999998 0.83644491 1.0000\n S S10 1.0 0.14988105000000002 0.95412335 0.33644490999999993 1.0000\n S S11 1.0 0.95412335 0.33644490999999993 0.14988105 1.0000\n S S12 1.0 0.3364449100000001 0.14988105000000002 0.9541233499999998 1.0000\n S S13 1.0 0.37269344 0.30996149 0.71183792 1.0000\n S S14 1.0 0.3099614900000004 0.71183792 0.37269344 1.0000\n S S15 1.0 0.71183792 0.37269344 0.30996149 1.0000\n S S16 1.0 0.8726934399999999 0.21183792 0.80996149 1.0000\n S S17 1.0 0.2118379200000001 0.8099614899999997 0.8726934399999999 1.0000\n S S18 1.0 0.8099614899999996 0.8726934399999998 0.21183792 1.0000\n S S19 1.0 0.6273065600000002 0.69003851 0.28816207999999993 1.0000\n S S20 1.0 0.6900385099999998 0.2881620799999998 0.62730656 1.0000\n S S21 1.0 0.28816208000000004 0.62730656 0.6900385099999998 1.0000\n S S22 1.0 0.12730656000000004 0.78816208 0.19003850999999997 1.0000\n S S23 1.0 0.7881620799999999 0.19003851 0.12730656 1.0000\n S S24 1.0 0.19003851000000002 0.12730656 0.78816208 1.0000\n S S25 1.0 0.09429052999999997 0.32645771999999995 0.58839735 1.0000\n S S26 1.0 0.3264577199999999 0.58839735 0.09429053 1.0000\n S S27 1.0 0.5883973500000002 0.09429053 0.32645772 1.0000\n S S28 1.0 0.5942905299999998 0.08839735000000001 0.82645772 1.0000\n S S29 1.0 0.08839735000000003 0.8264577199999997 0.59429053 1.0000\n S S30 1.0 0.82645772 0.59429053 0.08839734999999997 1.0000\n S S31 1.0 0.9057094699999998 0.6735422799999998 0.41160265 1.0000\n S S32 1.0 0.6735422799999999 0.41160265 0.9057094699999998 1.0000\n S S33 1.0 0.4116026500000001 0.90570947 0.67354228 1.0000\n S S34 1.0 0.40570947000000007 0.9116026499999996 0.17354227999999994 1.0000\n S S35 1.0 0.9116026499999997 0.17354227999999994 0.40570946999999996 1.0000\n S S36 1.0 0.17354228000000013 0.4057094699999999 0.91160265 1.0000\n S S37 1.0 0.6143772399999999 0.08560145 0.57957294 1.0000\n S S38 1.0 0.08560145000000009 0.5795729399999999 0.6143772399999999 1.0000\n S S39 1.0 0.57957294 0.61437724 0.08560145 1.0000\n S S40 1.0 0.11437724000000002 0.07957293999999994 0.58560145 1.0000\n S S41 1.0 0.07957293999999998 0.58560145 0.11437723999999998 1.0000\n S S42 1.0 0.5856014499999996 0.11437723999999999 0.07957294 1.0000\n S S43 1.0 0.3856227599999998 0.91439855 0.4204270599999999 1.0000\n S S44 1.0 0.91439855 0.42042706 0.38562275999999995 1.0000\n S S45 1.0 0.42042706 0.3856227599999999 0.91439855 1.0000\n S S46 1.0 0.8856227599999998 0.9204270599999999 0.4143985499999999 1.0000\n S S47 1.0 0.9204270599999999 0.41439854999999987 0.88562276 1.0000\n S S48 1.0 0.41439855 0.88562276 0.92042706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Li6U6P12S48U\n_chemical_formula_sum \"Cs6 Li6 U7 P12 S48\"\n_cell_length_a 13.24006715\n_cell_length_b 13.24006715\n_cell_length_c 13.24006738\n_cell_angle_alpha 72.46178374\n_cell_angle_beta 72.46178374\n_cell_angle_gamma 72.46178663\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Cs Cs2 1.0 0.7499999999999998 0.7499999999999998 0.7499999999999999 1.0000\n Cs Cs3 1.0 0.42256281000000023 0.4225628099999999 0.42256281 1.0000\n Cs Cs4 1.0 0.9225628099999997 0.9225628099999997 0.9225628099999997 1.0000\n Cs Cs5 1.0 0.5774371899999999 0.5774371899999998 0.57743719 1.0000\n Cs Cs6 1.0 0.07743718999999998 0.07743718999999998 0.07743719 1.0000\n Li Li1 1.0 0.8889371399999999 0.61106286 0.25 1.0000\n Li Li2 1.0 0.61106286 0.25 0.88893714 1.0000\n Li Li3 1.0 0.25000000000000006 0.88893714 0.61106286 1.0000\n Li Li4 1.0 0.38893714 0.7499999999999998 0.11106286 1.0000\n Li Li5 1.0 0.7500000000000001 0.11106285999999999 0.38893714 1.0000\n Li Li6 1.0 0.11106286000000007 0.38893713999999985 0.7499999999999999 1.0000\n U U1 1.0 0.58658434 0.91341566 0.25 1.0000\n U U2 1.0 0.9134156599999999 0.25 0.58658434 1.0000\n U U3 1.0 0.2500000000000001 0.58658434 0.91341566 1.0000\n U U4 1.0 0.08658434000000002 0.7499999999999998 0.41341566 1.0000\n U U5 1.0 0.7499999999999998 0.4134156600000001 0.08658434 1.0000\n U U6 1.0 0.41341565999999996 0.08658434000000002 0.7499999999999999 1.0000\n P P1 1.0 0.18926310000000002 0.17288827000000004 0.62509332 1.0000\n P P2 1.0 0.17288827000000004 0.62509332 0.1892631 1.0000\n P P3 1.0 0.6250933199999998 0.1892630999999999 0.17288826999999998 1.0000\n P P4 1.0 0.6892631 0.12509331999999992 0.67288827 1.0000\n P P5 1.0 0.1250933199999999 0.67288827 0.6892631 1.0000\n P P6 1.0 0.6728882699999998 0.6892631 0.12509332 1.0000\n P P7 1.0 0.8107369 0.8271117300000002 0.37490667999999994 1.0000\n P P8 1.0 0.82711173 0.37490667999999994 0.8107368999999999 1.0000\n P P9 1.0 0.3749066799999999 0.8107369000000001 0.82711173 1.0000\n P P10 1.0 0.3107369000000001 0.87490668 0.32711172999999993 1.0000\n P P11 1.0 0.87490668 0.3271117299999999 0.3107369 1.0000\n P P12 1.0 0.3271117300000004 0.3107369 0.87490668 1.0000\n S S1 1.0 0.35011895 0.16355508999999996 0.54587665 1.0000\n S S2 1.0 0.16355509 0.54587665 0.35011895 1.0000\n S S3 1.0 0.5458766499999999 0.35011894999999993 0.16355509 1.0000\n S S4 1.0 0.8501189499999999 0.045876650000000026 0.6635550899999999 1.0000\n S S5 1.0 0.04587664999999994 0.66355509 0.85011895 1.0000\n S S6 1.0 0.66355509 0.8501189499999997 0.04587665 1.0000\n S S7 1.0 0.64988105 0.83644491 0.45412335 1.0000\n S S8 1.0 0.83644491 0.4541233499999999 0.64988105 1.0000\n S S9 1.0 0.45412335000000004 0.6498810499999998 0.83644491 1.0000\n S S10 1.0 0.14988105000000002 0.95412335 0.33644490999999993 1.0000\n S S11 1.0 0.95412335 0.33644490999999993 0.14988105 1.0000\n S S12 1.0 0.3364449100000001 0.14988105000000002 0.9541233499999998 1.0000\n S S13 1.0 0.37269344 0.30996149 0.71183792 1.0000\n S S14 1.0 0.3099614900000004 0.71183792 0.37269344 1.0000\n S S15 1.0 0.71183792 0.37269344 0.30996149 1.0000\n S S16 1.0 0.8726934399999999 0.21183792 0.80996149 1.0000\n S S17 1.0 0.2118379200000001 0.8099614899999997 0.8726934399999999 1.0000\n S S18 1.0 0.8099614899999996 0.8726934399999998 0.21183792 1.0000\n S S19 1.0 0.6273065600000002 0.69003851 0.28816207999999993 1.0000\n S S20 1.0 0.6900385099999998 0.2881620799999998 0.62730656 1.0000\n S S21 1.0 0.28816208000000004 0.62730656 0.6900385099999998 1.0000\n S S22 1.0 0.12730656000000004 0.78816208 0.19003850999999997 1.0000\n S S23 1.0 0.7881620799999999 0.19003851 0.12730656 1.0000\n S S24 1.0 0.19003851000000002 0.12730656 0.78816208 1.0000\n S S25 1.0 0.09429052999999997 0.32645771999999995 0.58839735 1.0000\n S S26 1.0 0.3264577199999999 0.58839735 0.09429053 1.0000\n S S27 1.0 0.5883973500000002 0.09429053 0.32645772 1.0000\n S S28 1.0 0.5942905299999998 0.08839735000000001 0.82645772 1.0000\n S S29 1.0 0.08839735000000003 0.8264577199999997 0.59429053 1.0000\n S S30 1.0 0.82645772 0.59429053 0.08839734999999997 1.0000\n S S31 1.0 0.9057094699999998 0.6735422799999998 0.41160265 1.0000\n S S32 1.0 0.6735422799999999 0.41160265 0.9057094699999998 1.0000\n S S33 1.0 0.4116026500000001 0.90570947 0.67354228 1.0000\n S S34 1.0 0.40570947000000007 0.9116026499999996 0.17354227999999994 1.0000\n S S35 1.0 0.9116026499999997 0.17354227999999994 0.40570946999999996 1.0000\n S S36 1.0 0.17354228000000013 0.4057094699999999 0.91160265 1.0000\n S S37 1.0 0.6143772399999999 0.08560145 0.57957294 1.0000\n S S38 1.0 0.08560145000000009 0.5795729399999999 0.6143772399999999 1.0000\n S S39 1.0 0.57957294 0.61437724 0.08560145 1.0000\n S S40 1.0 0.11437724000000002 0.07957293999999994 0.58560145 1.0000\n S S41 1.0 0.07957293999999998 0.58560145 0.11437723999999998 1.0000\n S S42 1.0 0.5856014499999996 0.11437723999999999 0.07957294 1.0000\n S S43 1.0 0.3856227599999998 0.91439855 0.4204270599999999 1.0000\n S S44 1.0 0.91439855 0.42042706 0.38562275999999995 1.0000\n S S45 1.0 0.42042706 0.3856227599999999 0.91439855 1.0000\n S S46 1.0 0.8856227599999998 0.9204270599999999 0.4143985499999999 1.0000\n S S47 1.0 0.9204270599999999 0.41439854999999987 0.88562276 1.0000\n S S48 1.0 0.41439855 0.88562276 0.92042706 1.0000\n U U7 1.0 0.603448886 0.23284182199999995 0.12090350599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37cd24a9-57ac-4877-8f89-52fc954765ca", "mp_id": "mp-1193266", "action_prompt": "Insert a As atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.80 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4As\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4 As1\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n As As1 1.0 0.40926734999999975 0.8213480120000001 0.7057633160000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1258adcf-64ed-44f4-9bcc-570795d5d8bb", "mp_id": "mp-2228948", "action_prompt": "Insert a Be atom in the line between atoms at indices 5 and 11, and the inserted atom must be 1.32 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgSb2P2H2O10\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgSb2P2H2O10Be\n_chemical_formula_sum \"Mg1 Sb2 P2 H2 O10 Be1\"\n_cell_length_a 5.76325631\n_cell_length_b 8.85352955\n_cell_length_c 5.20686331\n_cell_angle_alpha 113.16759672999999\n_cell_angle_beta 96.79631689000001\n_cell_angle_gamma 102.11707888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.41303026000000004 0.8540393300000003 0.76816475 1.0000\n Sb Sb1 1.0 0.9679816400000001 0.48513884000000007 0.98440384 1.0000\n Sb Sb2 1.0 0.015272160000000002 0.03036193 0.03500562 1.0000\n P P1 1.0 0.36722245 0.19893282 0.67531574 1.0000\n P P2 1.0 0.60973505 0.75292224 0.3041036 1.0000\n H H1 1.0 0.13245768000000002 0.41327825 0.38660939 1.0000\n H H2 1.0 0.9534003700000001 0.72732253 0.64797435 1.0000\n O O1 1.0 0.07652034999999996 0.79444527 0.83351845 1.0000\n O O2 1.0 0.20681260000000004 0.31970543 0.7188598699999997 1.0000\n O O3 1.0 0.35202796000000003 0.67348344 0.33987688 1.0000\n O O4 1.0 0.29920819 0.059558669999999994 0.35674048 1.0000\n O O5 1.0 0.31878221 0.09043579 0.85744596 1.0000\n O O6 1.0 0.60154813 0.7961435500000001 0.04566115 1.0000\n O O7 1.0 0.70998029 0.91693966 0.59816161 1.0000\n O O8 1.0 0.64096817 0.28693578999999997 0.7534627299999997 1.0000\n O O9 1.0 0.7786036600000001 0.63461113 0.29489845 1.0000\n O O10 1.0 0.99097283 0.35741233 0.22479712 1.0000\n Be Be1 1.0 0.18537384652000002 0.32159099136 0.52032697588 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95680b58-8cd6-4373-b7ac-ab8ee2bccf13", "mp_id": "mp-1213259", "action_prompt": "Insert a Mn atom in the line between atoms at indices 17 and 48, and the inserted atom must be 4.85 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn32Sn20\n_chemical_formula_sum \"Mn32 Sn20\"\n_cell_length_a 5.4564\n_cell_length_b 7.510068\n_cell_length_c 21.53213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.8389269999999996 0.69891 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.161073 0.30109 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.6610729999999997 0.19891 1.0000\n Mn Mn4 1.0 0.25 0.3389269999999998 0.8010900000000001 1.0000\n Mn Mn5 1.0 0.006448 0.5124089999999999 0.703551 1.0000\n Mn Mn6 1.0 0.9935520000000001 0.487591 0.296449 1.0000\n Mn Mn7 1.0 0.9935520000000001 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn8 1.0 0.506448 0.487591 0.296449 1.0000\n Mn Mn9 1.0 0.006448 0.012408999999999995 0.796449 1.0000\n Mn Mn10 1.0 0.493552 0.5124089999999999 0.703551 1.0000\n Mn Mn11 1.0 0.493552 0.012408999999999995 0.796449 1.0000\n Mn Mn12 1.0 0.506448 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn13 1.0 0.25 0.840356 0.10273300000000002 1.0000\n Mn Mn14 1.0 0.7499999999999999 0.159644 0.897267 1.0000\n Mn Mn15 1.0 0.7499999999999999 0.6596439999999999 0.602733 1.0000\n Mn Mn16 1.0 0.25 0.3403559999999998 0.397267 1.0000\n Mn Mn17 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn18 1.0 0.0 0.0 0.0 1.0000\n Mn Mn19 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn21 1.0 0.25 0.3349639999999998 0.002689 1.0000\n Mn Mn22 1.0 0.7499999999999999 0.6650359999999996 0.9973110000000001 1.0000\n Mn Mn23 1.0 0.7499999999999999 0.165036 0.502689 1.0000\n Mn Mn24 1.0 0.25 0.8349639999999997 0.49731100000000006 1.0000\n Mn Mn25 1.0 0.999764 0.9791299999999996 0.597757 1.0000\n Mn Mn26 1.0 0.000236 0.02087 0.4022430000000001 1.0000\n Mn Mn27 1.0 0.000236 0.5208699999999997 0.097757 1.0000\n Mn Mn28 1.0 0.49976399999999993 0.02087 0.4022430000000001 1.0000\n Mn Mn29 1.0 0.999764 0.47912999999999983 0.902243 1.0000\n Mn Mn30 1.0 0.500236 0.9791299999999996 0.597757 1.0000\n Mn Mn31 1.0 0.500236 0.47912999999999983 0.902243 1.0000\n Mn Mn32 1.0 0.49976399999999993 0.5208699999999997 0.097757 1.0000\n Sn Sn1 1.0 0.25 0.6860249999999997 0.9895090000000001 1.0000\n Sn Sn2 1.0 0.7499999999999999 0.313975 0.010491 1.0000\n Sn Sn3 1.0 0.7499999999999999 0.8139749999999997 0.489509 1.0000\n Sn Sn4 1.0 0.25 0.18602499999999994 0.510491 1.0000\n Sn Sn5 1.0 0.25 0.65392 0.20663800000000002 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.34607999999999983 0.7933620000000001 1.0000\n Sn Sn7 1.0 0.7499999999999999 0.8460799999999997 0.706638 1.0000\n Sn Sn8 1.0 0.25 0.15391999999999995 0.293362 1.0000\n Sn Sn9 1.0 0.25 0.690092 0.385867 1.0000\n Sn Sn10 1.0 0.7499999999999999 0.309908 0.614133 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.8099079999999999 0.885867 1.0000\n Sn Sn12 1.0 0.25 0.19009199999999993 0.11413300000000001 1.0000\n Sn Sn13 1.0 0.25 0.6869729999999996 0.8107160000000001 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.313027 0.189284 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.8130269999999997 0.310716 1.0000\n Sn Sn16 1.0 0.25 0.186973 0.689284 1.0000\n Sn Sn17 1.0 0.25 0.631167 0.599486 1.0000\n Sn Sn18 1.0 0.7499999999999999 0.368833 0.400514 1.0000\n Sn Sn19 1.0 0.7499999999999999 0.8688329999999997 0.099486 1.0000\n Sn Sn20 1.0 0.25 0.131167 0.900514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn32Sn20Mn\n_chemical_formula_sum \"Mn33 Sn20\"\n_cell_length_a 5.4564\n_cell_length_b 7.510068\n_cell_length_c 21.53213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.8389269999999996 0.69891 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.161073 0.30109 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.6610729999999997 0.19891 1.0000\n Mn Mn4 1.0 0.25 0.3389269999999998 0.8010900000000001 1.0000\n Mn Mn5 1.0 0.006448 0.5124089999999999 0.703551 1.0000\n Mn Mn6 1.0 0.9935520000000001 0.487591 0.296449 1.0000\n Mn Mn7 1.0 0.9935520000000001 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn8 1.0 0.506448 0.487591 0.296449 1.0000\n Mn Mn9 1.0 0.006448 0.012408999999999995 0.796449 1.0000\n Mn Mn10 1.0 0.493552 0.5124089999999999 0.703551 1.0000\n Mn Mn11 1.0 0.493552 0.012408999999999995 0.796449 1.0000\n Mn Mn12 1.0 0.506448 0.9875909999999997 0.20355100000000004 1.0000\n Mn Mn13 1.0 0.25 0.840356 0.10273300000000002 1.0000\n Mn Mn14 1.0 0.7499999999999999 0.159644 0.897267 1.0000\n Mn Mn15 1.0 0.7499999999999999 0.6596439999999999 0.602733 1.0000\n Mn Mn16 1.0 0.25 0.3403559999999998 0.397267 1.0000\n Mn Mn17 1.0 0.0 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn18 1.0 0.0 0.0 0.0 1.0000\n Mn Mn19 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Mn Mn20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn21 1.0 0.25 0.3349639999999998 0.002689 1.0000\n Mn Mn22 1.0 0.7499999999999999 0.6650359999999996 0.9973110000000001 1.0000\n Mn Mn23 1.0 0.7499999999999999 0.165036 0.502689 1.0000\n Mn Mn24 1.0 0.25 0.8349639999999997 0.49731100000000006 1.0000\n Mn Mn25 1.0 0.999764 0.9791299999999996 0.597757 1.0000\n Mn Mn26 1.0 0.000236 0.02087 0.4022430000000001 1.0000\n Mn Mn27 1.0 0.000236 0.5208699999999997 0.097757 1.0000\n Mn Mn28 1.0 0.49976399999999993 0.02087 0.4022430000000001 1.0000\n Mn Mn29 1.0 0.999764 0.47912999999999983 0.902243 1.0000\n Mn Mn30 1.0 0.500236 0.9791299999999996 0.597757 1.0000\n Mn Mn31 1.0 0.500236 0.47912999999999983 0.902243 1.0000\n Mn Mn32 1.0 0.49976399999999993 0.5208699999999997 0.097757 1.0000\n Sn Sn1 1.0 0.25 0.6860249999999997 0.9895090000000001 1.0000\n Sn Sn2 1.0 0.7499999999999999 0.313975 0.010491 1.0000\n Sn Sn3 1.0 0.7499999999999999 0.8139749999999997 0.489509 1.0000\n Sn Sn4 1.0 0.25 0.18602499999999994 0.510491 1.0000\n Sn Sn5 1.0 0.25 0.65392 0.20663800000000002 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.34607999999999983 0.7933620000000001 1.0000\n Sn Sn7 1.0 0.7499999999999999 0.8460799999999997 0.706638 1.0000\n Sn Sn8 1.0 0.25 0.15391999999999995 0.293362 1.0000\n Sn Sn9 1.0 0.25 0.690092 0.385867 1.0000\n Sn Sn10 1.0 0.7499999999999999 0.309908 0.614133 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.8099079999999999 0.885867 1.0000\n Sn Sn12 1.0 0.25 0.19009199999999993 0.11413300000000001 1.0000\n Sn Sn13 1.0 0.25 0.6869729999999996 0.8107160000000001 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.313027 0.189284 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.8130269999999997 0.310716 1.0000\n Sn Sn16 1.0 0.25 0.186973 0.689284 1.0000\n Sn Sn17 1.0 0.25 0.631167 0.599486 1.0000\n Sn Sn18 1.0 0.7499999999999999 0.368833 0.400514 1.0000\n Sn Sn19 1.0 0.7499999999999999 0.8688329999999997 0.099486 1.0000\n Sn Sn20 1.0 0.25 0.131167 0.900514 1.0000\n Mn Mn33 1.0 0.08775 0.221539617 0.210419586 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0ccfbc0-83d0-4a6b-a02d-ec14ee81a466", "mp_id": "mp-1028199", "action_prompt": "Insert a Nd atom in the line between atoms at indices 6 and 1, and the inserted atom must be 4.08 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlZn\n_chemical_formula_sum \"Mg14 Al1 Zn1\"\n_cell_length_a 6.27904535\n_cell_length_b 6.27904485\n_cell_length_c 10.29947357\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16669771000000005 0.83334835 0.125 1.0000\n Mg Mg2 1.0 0.16616791 0.8330834599999999 0.625 1.0000\n Mg Mg3 1.0 0.66665165 0.33330229 0.125 1.0000\n Mg Mg4 1.0 0.66691654 0.33383209 0.625 1.0000\n Mg Mg5 1.0 0.66665165 0.83334835 0.125 1.0000\n Mg Mg6 1.0 0.66691654 0.8330834599999999 0.625 1.0000\n Mg Mg7 1.0 0.33122568000000013 0.16877432 0.3754581 1.0000\n Mg Mg8 1.0 0.33122568000000013 0.16877432 0.8745419 1.0000\n Mg Mg9 1.0 0.33122568000000013 0.66245235 0.3754581 1.0000\n Mg Mg10 1.0 0.33122568000000013 0.66245235 0.8745419 1.0000\n Mg Mg11 1.0 0.83754765 0.16877432 0.3754581 1.0000\n Mg Mg12 1.0 0.83754765 0.16877432 0.8745419 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37591394999999994 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8740860499999998 1.0000\n Al Al1 1.0 0.166667 0.333333 0.125 1.0000\n Zn Zn1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlZnNd\n_chemical_formula_sum \"Mg14 Al1 Zn1 Nd1\"\n_cell_length_a 6.27904535\n_cell_length_b 6.27904485\n_cell_length_c 10.29947357\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16669771000000005 0.83334835 0.125 1.0000\n Mg Mg2 1.0 0.16616791 0.8330834599999999 0.625 1.0000\n Mg Mg3 1.0 0.66665165 0.33330229 0.125 1.0000\n Mg Mg4 1.0 0.66691654 0.33383209 0.625 1.0000\n Mg Mg5 1.0 0.66665165 0.83334835 0.125 1.0000\n Mg Mg6 1.0 0.66691654 0.8330834599999999 0.625 1.0000\n Mg Mg7 1.0 0.33122568000000013 0.16877432 0.3754581 1.0000\n Mg Mg8 1.0 0.33122568000000013 0.16877432 0.8745419 1.0000\n Mg Mg9 1.0 0.33122568000000013 0.66245235 0.3754581 1.0000\n Mg Mg10 1.0 0.33122568000000013 0.66245235 0.8745419 1.0000\n Mg Mg11 1.0 0.83754765 0.16877432 0.3754581 1.0000\n Mg Mg12 1.0 0.83754765 0.16877432 0.8745419 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37591394999999994 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8740860499999998 1.0000\n Al Al1 1.0 0.166667 0.333333 0.125 1.0000\n Zn Zn1 1.0 0.166667 0.333333 0.625 1.0000\n Nd Nd1 1.0 0.20693717919000001 0.6689991024199999 0.5633631507 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8109df08-4f41-496e-b1b1-e8736e8a8470", "mp_id": "mp-1202393", "action_prompt": "Insert a Xe atom in the line between atoms at indices 8 and 12, and the inserted atom must be 5.60 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Al8B6O28\n_chemical_formula_sum \"U2 Al8 B6 O28\"\n_cell_length_a 5.650549\n_cell_length_b 9.654149\n_cell_length_c 10.684810300000002\n_cell_angle_alpha 67.18471549000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.24999999999999994 0.10555300000000001 0.22592899999999996 1.0000\n U U2 1.0 0.75 0.894447 0.774071 1.0000\n Al Al1 1.0 0.24999999999999994 0.413847 0.76801 1.0000\n Al Al2 1.0 0.75 0.586153 0.23198999999999997 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Al Al4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.8602770000000001 0.327642 1.0000\n Al Al6 1.0 0.24999999999999994 0.13972300000000007 0.672358 1.0000\n Al Al7 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al8 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.24999999999999994 0.7923730000000001 0.417276 1.0000\n B B2 1.0 0.75 0.207627 0.582724 1.0000\n B B3 1.0 0.75 0.49205400000000005 0.750905 1.0000\n B B4 1.0 0.24999999999999994 0.507946 0.249095 1.0000\n B B5 1.0 0.24999999999999994 0.786393 0.856532 1.0000\n B B6 1.0 0.75 0.213607 0.143468 1.0000\n O O1 1.0 0.75 0.640319 0.429585 1.0000\n O O2 1.0 0.24999999999999994 0.35968100000000003 0.570415 1.0000\n O O3 1.0 0.24999999999999994 0.021711000000000008 0.10171499999999999 1.0000\n O O4 1.0 0.75 0.978289 0.898285 1.0000\n O O5 1.0 0.24999999999999994 0.6380449999999999 0.474926 1.0000\n O O6 1.0 0.75 0.361955 0.525074 1.0000\n O O7 1.0 0.047507999999999995 0.8770730000000001 0.381839 1.0000\n O O8 1.0 0.547508 0.12292700000000005 0.6181609999999998 1.0000\n O O9 1.0 0.9524919999999999 0.12292700000000005 0.6181609999999998 1.0000\n O O10 1.0 0.452492 0.8770730000000001 0.381839 1.0000\n O O11 1.0 0.24999999999999994 0.511224 0.12062599999999998 1.0000\n O O12 1.0 0.75 0.488776 0.879374 1.0000\n O O13 1.0 0.24999999999999994 0.4600530000000002 0.9086229999999998 1.0000\n O O14 1.0 0.75 0.5399470000000001 0.091377 1.0000\n O O15 1.0 0.035864 0.714294 0.8947459999999999 1.0000\n O O16 1.0 0.535864 0.285706 0.105254 1.0000\n O O17 1.0 0.964136 0.285706 0.105254 1.0000\n O O18 1.0 0.464136 0.714294 0.8947459999999999 1.0000\n O O19 1.0 0.24999999999999994 0.2206610000000001 0.7981709999999999 1.0000\n O O20 1.0 0.75 0.779339 0.201829 1.0000\n O O21 1.0 0.9629439999999998 0.488898 0.684797 1.0000\n O O22 1.0 0.46294399999999997 0.511102 0.315203 1.0000\n O O23 1.0 0.037056 0.511102 0.315203 1.0000\n O O24 1.0 0.537056 0.488898 0.684797 1.0000\n O O25 1.0 0.24999999999999994 0.18311400000000003 0.355187 1.0000\n O O26 1.0 0.75 0.816886 0.644813 1.0000\n O O27 1.0 0.75 0.064361 0.22918599999999997 1.0000\n O O28 1.0 0.24999999999999994 0.935639 0.770814 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Al8B6O28Xe\n_chemical_formula_sum \"U2 Al8 B6 O28 Xe1\"\n_cell_length_a 5.650549\n_cell_length_b 9.654149\n_cell_length_c 10.684810300000002\n_cell_angle_alpha 67.18471549000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.24999999999999994 0.10555300000000001 0.22592899999999996 1.0000\n U U2 1.0 0.75 0.894447 0.774071 1.0000\n Al Al1 1.0 0.24999999999999994 0.413847 0.76801 1.0000\n Al Al2 1.0 0.75 0.586153 0.23198999999999997 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Al Al4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.8602770000000001 0.327642 1.0000\n Al Al6 1.0 0.24999999999999994 0.13972300000000007 0.672358 1.0000\n Al Al7 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al8 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.24999999999999994 0.7923730000000001 0.417276 1.0000\n B B2 1.0 0.75 0.207627 0.582724 1.0000\n B B3 1.0 0.75 0.49205400000000005 0.750905 1.0000\n B B4 1.0 0.24999999999999994 0.507946 0.249095 1.0000\n B B5 1.0 0.24999999999999994 0.786393 0.856532 1.0000\n B B6 1.0 0.75 0.213607 0.143468 1.0000\n O O1 1.0 0.75 0.640319 0.429585 1.0000\n O O2 1.0 0.24999999999999994 0.35968100000000003 0.570415 1.0000\n O O3 1.0 0.24999999999999994 0.021711000000000008 0.10171499999999999 1.0000\n O O4 1.0 0.75 0.978289 0.898285 1.0000\n O O5 1.0 0.24999999999999994 0.6380449999999999 0.474926 1.0000\n O O6 1.0 0.75 0.361955 0.525074 1.0000\n O O7 1.0 0.047507999999999995 0.8770730000000001 0.381839 1.0000\n O O8 1.0 0.547508 0.12292700000000005 0.6181609999999998 1.0000\n O O9 1.0 0.9524919999999999 0.12292700000000005 0.6181609999999998 1.0000\n O O10 1.0 0.452492 0.8770730000000001 0.381839 1.0000\n O O11 1.0 0.24999999999999994 0.511224 0.12062599999999998 1.0000\n O O12 1.0 0.75 0.488776 0.879374 1.0000\n O O13 1.0 0.24999999999999994 0.4600530000000002 0.9086229999999998 1.0000\n O O14 1.0 0.75 0.5399470000000001 0.091377 1.0000\n O O15 1.0 0.035864 0.714294 0.8947459999999999 1.0000\n O O16 1.0 0.535864 0.285706 0.105254 1.0000\n O O17 1.0 0.964136 0.285706 0.105254 1.0000\n O O18 1.0 0.464136 0.714294 0.8947459999999999 1.0000\n O O19 1.0 0.24999999999999994 0.2206610000000001 0.7981709999999999 1.0000\n O O20 1.0 0.75 0.779339 0.201829 1.0000\n O O21 1.0 0.9629439999999998 0.488898 0.684797 1.0000\n O O22 1.0 0.46294399999999997 0.511102 0.315203 1.0000\n O O23 1.0 0.037056 0.511102 0.315203 1.0000\n O O24 1.0 0.537056 0.488898 0.684797 1.0000\n O O25 1.0 0.24999999999999994 0.18311400000000003 0.355187 1.0000\n O O26 1.0 0.75 0.816886 0.644813 1.0000\n O O27 1.0 0.75 0.064361 0.22918599999999997 1.0000\n O O28 1.0 0.24999999999999994 0.935639 0.770814 1.0000\n Xe Xe1 1.0 0.46425 0.495081426 0.464810195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "949b8a40-c33b-4cb3-933a-ab0011f90e46", "mp_id": "mp-1174755", "action_prompt": "Insert a Pm atom in the line between atoms at indices 10 and 19, and the inserted atom must be 2.31 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Pm\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Pm1\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n Pm Pm1 1.0 0.2584756209999999 0.30162730699999996 0.6545875130000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c742f065-a107-43c4-926f-fac04ea8ce83", "mp_id": "mp-1520190", "action_prompt": "Insert a Nb atom in the line between atoms at indices 2 and 1, and the inserted atom must be 8.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCeInSbO6\n_chemical_formula_sum \"Ba1 Ce1 In1 Sb1 O6\"\n_cell_length_a 6.0540516\n_cell_length_b 6.0540516\n_cell_length_c 6.0540516\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.75 0.7499999999999999 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.73676052 0.26323948 0.26323948 1.0000\n O O2 1.0 0.26323947999999997 0.73676052 0.73676052 1.0000\n O O3 1.0 0.73676052 0.26323948 0.73676052 1.0000\n O O4 1.0 0.26323948000000014 0.7367605199999998 0.26323948 1.0000\n O O5 1.0 0.73676052 0.7367605199999998 0.26323948 1.0000\n O O6 1.0 0.26323947999999997 0.26323948 0.73676052 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCeInSbO6Nb\n_chemical_formula_sum \"Ba1 Ce1 In1 Sb1 O6 Nb1\"\n_cell_length_a 6.0540516\n_cell_length_b 6.0540516\n_cell_length_c 6.0540516\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.75 0.7499999999999999 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.73676052 0.26323948 0.26323948 1.0000\n O O2 1.0 0.26323947999999997 0.73676052 0.73676052 1.0000\n O O3 1.0 0.73676052 0.26323948 0.73676052 1.0000\n O O4 1.0 0.26323948000000014 0.7367605199999998 0.26323948 1.0000\n O O5 1.0 0.73676052 0.7367605199999998 0.26323948 1.0000\n O O6 1.0 0.26323947999999997 0.26323948 0.73676052 1.0000\n Nb Nb1 1.0 0.14624999999999994 0.1462499999999999 0.14625000000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0166cbf-d00b-4bd9-8e55-33f9f63bfd60", "mp_id": "mp-630329", "action_prompt": "Insert a Tm atom in the line between atoms at indices 12 and 24, and the inserted atom must be 2.72 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb8Se8O24\n_chemical_formula_sum \"Pb8 Se8 O24\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb8Se8O24Tm\n_chemical_formula_sum \"Pb8 Se8 O24 Tm1\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n Tm Tm1 1.0 0.07915719665 0.6989559957399999 0.5474053966600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1a44336-12eb-41da-9144-e0fdbbb99a77", "mp_id": "mp-1100732", "action_prompt": "Insert a As atom in the line between atoms at indices 1 and 26, and the inserted atom must be 6.20 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 2.900659\n_cell_length_b 5.162968\n_cell_length_c 19.52455185\n_cell_angle_alpha 84.59949490000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.11711900000000003 0.122206 1.0000\n Li Li2 1.0 0.49999999999999994 0.36980799999999997 0.372396 1.0000\n Li Li3 1.0 0.49999999999999994 0.6301919999999998 0.627604 1.0000\n Li Li4 1.0 0.49999999999999994 0.8828809999999998 0.877794 1.0000\n Li Li5 1.0 0.0 0.612891 0.11926399999999998 1.0000\n Li Li6 1.0 0.0 0.8789359999999999 0.372028 1.0000\n Li Li7 1.0 0.0 0.12106399999999988 0.627972 1.0000\n Li Li8 1.0 0.0 0.38710900000000004 0.880736 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n Co Co1 1.0 0.0 0.24839199999999997 0.24899800000000002 1.0000\n Co Co2 1.0 0.0 0.7516079999999999 0.751002 1.0000\n Co Co3 1.0 0.49999999999999994 0.747313 0.24952499999999997 1.0000\n Co Co4 1.0 0.49999999999999994 2.1503581362990366e-17 0.4999999999999999 1.0000\n Co Co5 1.0 0.49999999999999994 0.25268699999999994 0.750475 1.0000\n O O1 1.0 0.49999999999999994 0.829932 0.055418 1.0000\n O O2 1.0 0.49999999999999994 0.067803 0.307214 1.0000\n O O3 1.0 0.49999999999999994 0.326815 0.55586 1.0000\n O O4 1.0 0.49999999999999994 0.569656 0.80706 1.0000\n O O5 1.0 0.0 0.28137199999999996 0.057970999999999995 1.0000\n O O6 1.0 0.0 0.564902 0.309038 1.0000\n O O7 1.0 0.0 0.8329920000000001 0.558323 1.0000\n O O8 1.0 0.0 0.07034699999999999 0.806827 1.0000\n O O9 1.0 0.49999999999999994 0.43034399999999995 0.19294 1.0000\n O O10 1.0 0.49999999999999994 0.6731849999999998 0.44414000000000003 1.0000\n O O11 1.0 0.49999999999999994 0.9321969999999999 0.692786 1.0000\n O O12 1.0 0.49999999999999994 0.17006799999999994 0.944582 1.0000\n O O13 1.0 0.0 0.929653 0.193173 1.0000\n O O14 1.0 0.0 0.167008 0.44167700000000004 1.0000\n O O15 1.0 0.0 0.435098 0.690962 1.0000\n O O16 1.0 0.0 0.718628 0.942029 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16As\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 As1\"\n_cell_length_a 2.900659\n_cell_length_b 5.162968\n_cell_length_c 19.52455185\n_cell_angle_alpha 84.59949490000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.11711900000000003 0.122206 1.0000\n Li Li2 1.0 0.49999999999999994 0.36980799999999997 0.372396 1.0000\n Li Li3 1.0 0.49999999999999994 0.6301919999999998 0.627604 1.0000\n Li Li4 1.0 0.49999999999999994 0.8828809999999998 0.877794 1.0000\n Li Li5 1.0 0.0 0.612891 0.11926399999999998 1.0000\n Li Li6 1.0 0.0 0.8789359999999999 0.372028 1.0000\n Li Li7 1.0 0.0 0.12106399999999988 0.627972 1.0000\n Li Li8 1.0 0.0 0.38710900000000004 0.880736 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n Co Co1 1.0 0.0 0.24839199999999997 0.24899800000000002 1.0000\n Co Co2 1.0 0.0 0.7516079999999999 0.751002 1.0000\n Co Co3 1.0 0.49999999999999994 0.747313 0.24952499999999997 1.0000\n Co Co4 1.0 0.49999999999999994 2.1503581362990366e-17 0.4999999999999999 1.0000\n Co Co5 1.0 0.49999999999999994 0.25268699999999994 0.750475 1.0000\n O O1 1.0 0.49999999999999994 0.829932 0.055418 1.0000\n O O2 1.0 0.49999999999999994 0.067803 0.307214 1.0000\n O O3 1.0 0.49999999999999994 0.326815 0.55586 1.0000\n O O4 1.0 0.49999999999999994 0.569656 0.80706 1.0000\n O O5 1.0 0.0 0.28137199999999996 0.057970999999999995 1.0000\n O O6 1.0 0.0 0.564902 0.309038 1.0000\n O O7 1.0 0.0 0.8329920000000001 0.558323 1.0000\n O O8 1.0 0.0 0.07034699999999999 0.806827 1.0000\n O O9 1.0 0.49999999999999994 0.43034399999999995 0.19294 1.0000\n O O10 1.0 0.49999999999999994 0.6731849999999998 0.44414000000000003 1.0000\n O O11 1.0 0.49999999999999994 0.9321969999999999 0.692786 1.0000\n O O12 1.0 0.49999999999999994 0.17006799999999994 0.944582 1.0000\n O O13 1.0 0.0 0.929653 0.193173 1.0000\n O O14 1.0 0.0 0.167008 0.44167700000000004 1.0000\n O O15 1.0 0.0 0.435098 0.690962 1.0000\n O O16 1.0 0.0 0.718628 0.942029 1.0000\n As As1 1.0 0.49999999999999994 0.8585240410000001 0.65081491 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4d6b813-c1ee-4844-ac89-28d4df0b64bf", "mp_id": "mp-645694", "action_prompt": "Insert a C atom in the line between atoms at indices 32 and 20, and the inserted atom must be 7.83 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce12Lu4Se24\n_chemical_formula_sum \"Ce12 Lu4 Se24\"\n_cell_length_a 4.100907\n_cell_length_b 14.521528\n_cell_length_c 17.57191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.749086 0.600367 1.0000\n Ce Ce2 1.0 0.4999999999999999 0.249086 0.899633 1.0000\n Ce Ce3 1.0 0.4999999999999999 0.681138 0.848974 1.0000\n Ce Ce4 1.0 0.0 0.181138 0.651026 1.0000\n Ce Ce5 1.0 0.0 0.04821999999999999 0.219128 1.0000\n Ce Ce6 1.0 0.4999999999999999 0.54822 0.280872 1.0000\n Ce Ce7 1.0 0.0 0.250914 0.399633 1.0000\n Ce Ce8 1.0 0.4999999999999999 0.750914 0.10036700000000003 1.0000\n Ce Ce9 1.0 0.0 0.95178 0.7808720000000001 1.0000\n Ce Ce10 1.0 0.4999999999999999 0.318862 0.151026 1.0000\n Ce Ce11 1.0 0.4999999999999999 0.45178 0.719128 1.0000\n Ce Ce12 1.0 0.0 0.818862 0.348974 1.0000\n Lu Lu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Lu Lu2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Lu Lu3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Lu Lu4 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.4999999999999999 0.5921529999999999 0.57942 1.0000\n Se Se2 1.0 0.0 0.022872 0.393561 1.0000\n Se Se3 1.0 0.4999999999999999 0.810702 0.476329 1.0000\n Se Se4 1.0 0.4999999999999999 0.522872 0.106439 1.0000\n Se Se5 1.0 0.4999999999999999 0.874756 0.887956 1.0000\n Se Se6 1.0 0.4999999999999999 0.895402 0.246173 1.0000\n Se Se7 1.0 0.0 0.689298 0.976329 1.0000\n Se Se8 1.0 0.0 0.395402 0.253827 1.0000\n Se Se9 1.0 0.4999999999999999 0.125244 0.112044 1.0000\n Se Se10 1.0 0.0 0.686139 0.21031200000000005 1.0000\n Se Se11 1.0 0.4999999999999999 0.104598 0.7538270000000001 1.0000\n Se Se12 1.0 0.4999999999999999 0.407847 0.42058000000000006 1.0000\n Se Se13 1.0 0.0 0.310702 0.023671 1.0000\n Se Se14 1.0 0.0 0.625244 0.38795600000000013 1.0000\n Se Se15 1.0 0.4999999999999999 0.189298 0.523671 1.0000\n Se Se16 1.0 0.0 0.092153 0.92058 1.0000\n Se Se17 1.0 0.4999999999999999 0.18613899999999997 0.289688 1.0000\n Se Se18 1.0 0.4999999999999999 0.477128 0.8935610000000002 1.0000\n Se Se19 1.0 0.0 0.604598 0.746173 1.0000\n Se Se20 1.0 0.4999999999999999 0.813861 0.710312 1.0000\n Se Se21 1.0 0.0 0.977128 0.606439 1.0000\n Se Se22 1.0 0.0 0.313861 0.789688 1.0000\n Se Se23 1.0 0.0 0.3747559999999999 0.612044 1.0000\n Se Se24 1.0 0.0 0.9078470000000001 0.07942 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce12Lu4Se24C\n_chemical_formula_sum \"Ce12 Lu4 Se24 C1\"\n_cell_length_a 4.100907\n_cell_length_b 14.521528\n_cell_length_c 17.57191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.749086 0.600367 1.0000\n Ce Ce2 1.0 0.4999999999999999 0.249086 0.899633 1.0000\n Ce Ce3 1.0 0.4999999999999999 0.681138 0.848974 1.0000\n Ce Ce4 1.0 0.0 0.181138 0.651026 1.0000\n Ce Ce5 1.0 0.0 0.04821999999999999 0.219128 1.0000\n Ce Ce6 1.0 0.4999999999999999 0.54822 0.280872 1.0000\n Ce Ce7 1.0 0.0 0.250914 0.399633 1.0000\n Ce Ce8 1.0 0.4999999999999999 0.750914 0.10036700000000003 1.0000\n Ce Ce9 1.0 0.0 0.95178 0.7808720000000001 1.0000\n Ce Ce10 1.0 0.4999999999999999 0.318862 0.151026 1.0000\n Ce Ce11 1.0 0.4999999999999999 0.45178 0.719128 1.0000\n Ce Ce12 1.0 0.0 0.818862 0.348974 1.0000\n Lu Lu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Lu Lu2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Lu Lu3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Lu Lu4 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.4999999999999999 0.5921529999999999 0.57942 1.0000\n Se Se2 1.0 0.0 0.022872 0.393561 1.0000\n Se Se3 1.0 0.4999999999999999 0.810702 0.476329 1.0000\n Se Se4 1.0 0.4999999999999999 0.522872 0.106439 1.0000\n Se Se5 1.0 0.4999999999999999 0.874756 0.887956 1.0000\n Se Se6 1.0 0.4999999999999999 0.895402 0.246173 1.0000\n Se Se7 1.0 0.0 0.689298 0.976329 1.0000\n Se Se8 1.0 0.0 0.395402 0.253827 1.0000\n Se Se9 1.0 0.4999999999999999 0.125244 0.112044 1.0000\n Se Se10 1.0 0.0 0.686139 0.21031200000000005 1.0000\n Se Se11 1.0 0.4999999999999999 0.104598 0.7538270000000001 1.0000\n Se Se12 1.0 0.4999999999999999 0.407847 0.42058000000000006 1.0000\n Se Se13 1.0 0.0 0.310702 0.023671 1.0000\n Se Se14 1.0 0.0 0.625244 0.38795600000000013 1.0000\n Se Se15 1.0 0.4999999999999999 0.189298 0.523671 1.0000\n Se Se16 1.0 0.0 0.092153 0.92058 1.0000\n Se Se17 1.0 0.4999999999999999 0.18613899999999997 0.289688 1.0000\n Se Se18 1.0 0.4999999999999999 0.477128 0.8935610000000002 1.0000\n Se Se19 1.0 0.0 0.604598 0.746173 1.0000\n Se Se20 1.0 0.4999999999999999 0.813861 0.710312 1.0000\n Se Se21 1.0 0.0 0.977128 0.606439 1.0000\n Se Se22 1.0 0.0 0.313861 0.789688 1.0000\n Se Se23 1.0 0.0 0.3747559999999999 0.612044 1.0000\n Se Se24 1.0 0.0 0.9078470000000001 0.07942 1.0000\n C C1 1.0 0.4999999999999999 0.5579921800000001 0.6127527199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba23407e-3627-474d-9b55-4447579674f6", "mp_id": "mp-554397", "action_prompt": "Insert a B atom in the line between atoms at indices 19 and 1, and the inserted atom must be 1.34 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si8O16\n_chemical_formula_sum \"Si8 O16\"\n_cell_length_a 4.719159\n_cell_length_b 7.122919\n_cell_length_c 9.774747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.22675999999999996 0.423927 0.602236 1.0000\n Si Si2 1.0 0.22675999999999996 0.076073 0.102236 1.0000\n Si Si3 1.0 0.22675999999999996 0.9239269999999997 0.397764 1.0000\n Si Si4 1.0 0.22675999999999996 0.576073 0.897764 1.0000\n Si Si5 1.0 0.77324 0.9239269999999997 0.897764 1.0000\n Si Si6 1.0 0.77324 0.076073 0.602236 1.0000\n Si Si7 1.0 0.77324 0.423927 0.102236 1.0000\n Si Si8 1.0 0.77324 0.576073 0.397764 1.0000\n O O1 1.0 0.0 0.4999999999999998 0.0 1.0000\n O O2 1.0 0.6634519999999999 0.4999999999999998 0.25 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O4 1.0 0.0 0.75 0.339459 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.24999999999999992 0.660541 1.0000\n O O7 1.0 0.0 0.24999999999999992 0.160541 1.0000\n O O8 1.0 0.6634519999999999 0.0 0.75 1.0000\n O O9 1.0 0.0 0.75 0.839459 1.0000\n O O10 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.336548 0.0 0.25 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n O O14 1.0 0.336548 0.4999999999999998 0.75 1.0000\n O O15 1.0 0.0 0.0 0.0 1.0000\n O O16 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si8O16B\n_chemical_formula_sum \"Si8 O16 B1\"\n_cell_length_a 4.719159\n_cell_length_b 7.122919\n_cell_length_c 9.774747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.22675999999999996 0.423927 0.602236 1.0000\n Si Si2 1.0 0.22675999999999996 0.076073 0.102236 1.0000\n Si Si3 1.0 0.22675999999999996 0.9239269999999997 0.397764 1.0000\n Si Si4 1.0 0.22675999999999996 0.576073 0.897764 1.0000\n Si Si5 1.0 0.77324 0.9239269999999997 0.897764 1.0000\n Si Si6 1.0 0.77324 0.076073 0.602236 1.0000\n Si Si7 1.0 0.77324 0.423927 0.102236 1.0000\n Si Si8 1.0 0.77324 0.576073 0.397764 1.0000\n O O1 1.0 0.0 0.4999999999999998 0.0 1.0000\n O O2 1.0 0.6634519999999999 0.4999999999999998 0.25 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O4 1.0 0.0 0.75 0.339459 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.24999999999999992 0.660541 1.0000\n O O7 1.0 0.0 0.24999999999999992 0.160541 1.0000\n O O8 1.0 0.6634519999999999 0.0 0.75 1.0000\n O O9 1.0 0.0 0.75 0.839459 1.0000\n O O10 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.336548 0.0 0.25 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n O O14 1.0 0.336548 0.4999999999999998 0.75 1.0000\n O O15 1.0 0.0 0.0 0.0 1.0000\n O O16 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n B B1 1.0 0.24597289999999997 0.06276022499999999 0.12809469999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72cd580b-ded5-46f7-8c9c-100d4d49df00", "mp_id": "mp-2228450", "action_prompt": "Insert a C atom in the line between atoms at indices 10 and 8, and the inserted atom must be 0.81 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn3Cd2O8\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn3Cd2O8C\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8 C1\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n C C1 1.0 0.3689505853800001 0.37230296032 0.29379799733 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f495719-4215-4b6a-95c0-93b8d8905122", "mp_id": "mp-736701", "action_prompt": "Insert a Ag atom in the line between atoms at indices 1 and 57, and the inserted atom must be 17.09 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural P16Pt4I4O40\n_chemical_formula_sum \"P16 Pt4 I4 O40\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural P16Pt4I4O40Ag\n_chemical_formula_sum \"P16 Pt4 I4 O40 Ag1\"\n_cell_length_a 22.055377\n_cell_length_b 11.048324\n_cell_length_c 16.91252637\n_cell_angle_alpha 60.475079529999995\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.648072 0.565108 0.4957810000000002 1.0000\n P P2 1.0 0.851928 0.565108 0.9957810000000001 1.0000\n P P3 1.0 0.351928 0.43489199999999995 0.504219 1.0000\n P P4 1.0 0.148072 0.434892 0.0042190000000000005 1.0000\n P P5 1.0 0.559224 0.108911 0.575718 1.0000\n P P6 1.0 0.940776 0.108911 0.07571800000000001 1.0000\n P P7 1.0 0.440776 0.891089 0.42428200000000016 1.0000\n P P8 1.0 0.059224 0.8910889999999997 0.9242820000000004 1.0000\n P P9 1.0 0.403043 0.2578119999999997 0.6903990000000003 1.0000\n P P10 1.0 0.09695699999999999 0.257812 0.190399 1.0000\n P P11 1.0 0.596957 0.742188 0.309601 1.0000\n P P12 1.0 0.903043 0.742188 0.809601 1.0000\n P P13 1.0 0.508107 0.68855 0.593117 1.0000\n P P14 1.0 0.9918929999999999 0.68855 0.093117 1.0000\n P P15 1.0 0.491893 0.3114499999999999 0.40688300000000016 1.0000\n P P16 1.0 0.008107 0.31144999999999984 0.9068830000000003 1.0000\n Pt Pt1 1.0 0.53916 0.5167799999999998 0.5506350000000003 1.0000\n Pt Pt2 1.0 0.96084 0.51678 0.050635 1.0000\n Pt Pt3 1.0 0.46083999999999997 0.48322 0.449365 1.0000\n Pt Pt4 1.0 0.03916 0.4832199999999997 0.9493650000000003 1.0000\n I I1 1.0 0.564928 0.30568500000000004 0.698334 1.0000\n I I2 1.0 0.9350719999999999 0.30568499999999993 0.198334 1.0000\n I I3 1.0 0.435072 0.6943149999999999 0.30166600000000016 1.0000\n I I4 1.0 0.064928 0.6943149999999999 0.8016660000000003 1.0000\n O O1 1.0 0.619859 0.7118259999999998 0.40838800000000003 1.0000\n O O2 1.0 0.8801409999999998 0.7118259999999997 0.9083880000000003 1.0000\n O O3 1.0 0.38014099999999995 0.288174 0.591612 1.0000\n O O4 1.0 0.119859 0.288174 0.09161200000000004 1.0000\n O O5 1.0 0.674611 0.601858 0.560905 1.0000\n O O6 1.0 0.8253889999999999 0.601858 0.06090500000000002 1.0000\n O O7 1.0 0.325389 0.398142 0.439095 1.0000\n O O8 1.0 0.174611 0.39814199999999966 0.9390950000000003 1.0000\n O O9 1.0 0.65952 0.45275199999999977 0.4748950000000002 1.0000\n O O10 1.0 0.8404799999999999 0.45275199999999977 0.9748950000000003 1.0000\n O O11 1.0 0.34048 0.5472479999999997 0.5251050000000003 1.0000\n O O12 1.0 0.15952 0.547248 0.025105 1.0000\n O O13 1.0 0.617641 0.16156 0.530853 1.0000\n O O14 1.0 0.882359 0.16156 0.03085300000000001 1.0000\n O O15 1.0 0.382359 0.83844 0.46914700000000015 1.0000\n O O16 1.0 0.117641 0.8384399999999996 0.9691470000000003 1.0000\n O O17 1.0 0.539701 0.9991079999999998 0.665424 1.0000\n O O18 1.0 0.960299 0.999108 0.165424 1.0000\n O O19 1.0 0.460299 0.0008919999999998814 0.33457600000000015 1.0000\n O O20 1.0 0.039701 0.0008919999999997206 0.8345760000000003 1.0000\n O O21 1.0 0.436838 0.12594699999999973 0.7350830000000004 1.0000\n O O22 1.0 0.063162 0.125947 0.235083 1.0000\n O O23 1.0 0.563162 0.8740530000000001 0.26491700000000007 1.0000\n O O24 1.0 0.936838 0.8740529999999999 0.7649170000000003 1.0000\n O O25 1.0 0.38935300000000006 0.36497099999999966 0.7144440000000003 1.0000\n O O26 1.0 0.110647 0.3649709999999999 0.21444400000000008 1.0000\n O O27 1.0 0.610647 0.635029 0.285556 1.0000\n O O28 1.0 0.889353 0.6350289999999997 0.7855560000000004 1.0000\n O O29 1.0 0.500118 0.814191 0.48533600000000016 1.0000\n O O30 1.0 0.999882 0.814191 0.985336 1.0000\n O O31 1.0 0.499882 0.18580899999999997 0.514664 1.0000\n O O32 1.0 0.000118 0.18580899999999995 0.014664000000000005 1.0000\n O O33 1.0 0.451618 0.641807 0.645314 1.0000\n O O34 1.0 0.048381999999999994 0.641807 0.145314 1.0000\n O O35 1.0 0.548382 0.358193 0.354686 1.0000\n O O36 1.0 0.951618 0.3581929999999997 0.8546860000000003 1.0000\n O O37 1.0 0.571587 0.6993409999999999 0.619231 1.0000\n O O38 1.0 0.9284129999999999 0.699341 0.11923100000000005 1.0000\n O O39 1.0 0.428413 0.30065899999999995 0.3807690000000002 1.0000\n O O40 1.0 0.071587 0.3006589999999998 0.8807690000000004 1.0000\n Ag Ag1 1.0 0.243643678 0.6231691429999999 0.3519774810000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9b230eae-add3-48a1-bc1d-271d86c5820d", "mp_id": "mp-560156", "action_prompt": "Insert a W atom in the line between atoms at indices 12 and 1, and the inserted atom must be 4.06 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Tl4V4O16\n_chemical_formula_sum \"Sr4 Tl4 V4 O16\"\n_cell_length_a 5.955183\n_cell_length_b 7.66787\n_cell_length_c 10.189353\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9780640000000002 0.250777 0.705004 1.0000\n Sr Sr2 1.0 0.021936000000000004 0.7507769999999997 0.7949960000000001 1.0000\n Sr Sr3 1.0 0.521936 0.749223 0.205004 1.0000\n Sr Sr4 1.0 0.4780640000000001 0.24922299999999992 0.294996 1.0000\n Tl Tl1 1.0 0.480386 0.41452799999999984 0.922676 1.0000\n Tl Tl2 1.0 0.9803860000000001 0.08547199999999996 0.077324 1.0000\n Tl Tl3 1.0 0.519614 0.914528 0.577324 1.0000\n Tl Tl4 1.0 0.019614000000000003 0.585472 0.422676 1.0000\n V V1 1.0 0.514923 0.46823699999999985 0.581845 1.0000\n V V2 1.0 0.48507700000000004 0.9682369999999997 0.9181549999999999 1.0000\n V V3 1.0 0.014923 0.031763 0.41815499999999994 1.0000\n V V4 1.0 0.9850770000000002 0.5317629999999997 0.081845 1.0000\n O O1 1.0 0.239968 0.4910149999999998 0.163549 1.0000\n O O2 1.0 0.4985720000000001 0.05020999999999998 0.078796 1.0000\n O O3 1.0 0.746886 0.549628 0.667194 1.0000\n O O4 1.0 0.9985720000000002 0.44978999999999986 0.921204 1.0000\n O O5 1.0 0.253114 0.04962799999999998 0.832806 1.0000\n O O6 1.0 0.7399680000000001 0.008984999999999995 0.836451 1.0000\n O O7 1.0 0.260032 0.5089849999999997 0.663549 1.0000\n O O8 1.0 0.246886 0.9503719999999997 0.332806 1.0000\n O O9 1.0 0.4328190000000001 0.7468359999999997 0.934608 1.0000\n O O10 1.0 0.932819 0.753164 0.065392 1.0000\n O O11 1.0 0.760032 0.9910149999999996 0.336451 1.0000\n O O12 1.0 0.501428 0.55021 0.421204 1.0000\n O O13 1.0 0.7531140000000001 0.45037199999999983 0.167194 1.0000\n O O14 1.0 0.001428 0.94979 0.578796 1.0000\n O O15 1.0 0.067181 0.25316399999999983 0.43460799999999994 1.0000\n O O16 1.0 0.567181 0.24683599999999992 0.565392 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Tl4V4O16W\n_chemical_formula_sum \"Sr4 Tl4 V4 O16 W1\"\n_cell_length_a 5.955183\n_cell_length_b 7.66787\n_cell_length_c 10.189353\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9780640000000002 0.250777 0.705004 1.0000\n Sr Sr2 1.0 0.021936000000000004 0.7507769999999997 0.7949960000000001 1.0000\n Sr Sr3 1.0 0.521936 0.749223 0.205004 1.0000\n Sr Sr4 1.0 0.4780640000000001 0.24922299999999992 0.294996 1.0000\n Tl Tl1 1.0 0.480386 0.41452799999999984 0.922676 1.0000\n Tl Tl2 1.0 0.9803860000000001 0.08547199999999996 0.077324 1.0000\n Tl Tl3 1.0 0.519614 0.914528 0.577324 1.0000\n Tl Tl4 1.0 0.019614000000000003 0.585472 0.422676 1.0000\n V V1 1.0 0.514923 0.46823699999999985 0.581845 1.0000\n V V2 1.0 0.48507700000000004 0.9682369999999997 0.9181549999999999 1.0000\n V V3 1.0 0.014923 0.031763 0.41815499999999994 1.0000\n V V4 1.0 0.9850770000000002 0.5317629999999997 0.081845 1.0000\n O O1 1.0 0.239968 0.4910149999999998 0.163549 1.0000\n O O2 1.0 0.4985720000000001 0.05020999999999998 0.078796 1.0000\n O O3 1.0 0.746886 0.549628 0.667194 1.0000\n O O4 1.0 0.9985720000000002 0.44978999999999986 0.921204 1.0000\n O O5 1.0 0.253114 0.04962799999999998 0.832806 1.0000\n O O6 1.0 0.7399680000000001 0.008984999999999995 0.836451 1.0000\n O O7 1.0 0.260032 0.5089849999999997 0.663549 1.0000\n O O8 1.0 0.246886 0.9503719999999997 0.332806 1.0000\n O O9 1.0 0.4328190000000001 0.7468359999999997 0.934608 1.0000\n O O10 1.0 0.932819 0.753164 0.065392 1.0000\n O O11 1.0 0.760032 0.9910149999999996 0.336451 1.0000\n O O12 1.0 0.501428 0.55021 0.421204 1.0000\n O O13 1.0 0.7531140000000001 0.45037199999999983 0.167194 1.0000\n O O14 1.0 0.001428 0.94979 0.578796 1.0000\n O O15 1.0 0.067181 0.25316399999999983 0.43460799999999994 1.0000\n O O16 1.0 0.567181 0.24683599999999992 0.565392 1.0000\n W W1 1.0 0.110893056 0.6447941039999998 0.537365624 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0cae8ae-95ef-4609-a656-e35b6503f9e9", "mp_id": "mp-1223453", "action_prompt": "Insert a Re atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.29 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ga5Au3\n_chemical_formula_sum \"La2 Ga5 Au3\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ga5Au3Re\n_chemical_formula_sum \"La2 Ga5 Au3 Re1\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Re Re1 1.0 0.4999999999999999 0.23449999999999993 0.576528251 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40fd5807-0897-4982-bc7e-ae1759c693b4", "mp_id": "mp-13602", "action_prompt": "Insert a No atom in the line between atoms at indices 21 and 4, and the inserted atom must be 2.71 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd12As8O32\n_chemical_formula_sum \"Cd12 As8 O32\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd12As8O32No\n_chemical_formula_sum \"Cd12 As8 O32 No1\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n No No1 1.0 0.7965201068000001 0.49527747838000014 0.57762136408 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ab5be8c-67a0-4afe-94ff-0a6c7eb91e30", "mp_id": "mp-1212542", "action_prompt": "Insert a Gd atom in the line between atoms at indices 10 and 37, and the inserted atom must be 2.65 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural H18C6I2N12O2\n_chemical_formula_sum \"H18 C6 I2 N12 O2\"\n_cell_length_a 6.169982\n_cell_length_b 7.133423\n_cell_length_c 11.644986569999999\n_cell_angle_alpha 104.05347566\n_cell_angle_beta 94.59936622\n_cell_angle_gamma 109.12017428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.620603 0.744617 0.125691 1.0000\n H H2 1.0 0.379397 0.255383 0.874309 1.0000\n H H3 1.0 0.14092900000000003 0.04650500000000001 0.362327 1.0000\n H H4 1.0 0.859071 0.9534950000000002 0.637673 1.0000\n H H5 1.0 0.6750809999999998 0.060169000000000084 0.712822 1.0000\n H H6 1.0 0.32491899999999996 0.9398310000000001 0.287178 1.0000\n H H7 1.0 0.758322 0.184073 0.431754 1.0000\n H H8 1.0 0.24167800000000003 0.8159270000000001 0.568246 1.0000\n H H9 1.0 0.502864 0.9070270000000004 0.071907 1.0000\n H H10 1.0 0.497136 0.09297300000000004 0.928093 1.0000\n H H11 1.0 0.15933699999999998 0.523827 0.774467 1.0000\n H H12 1.0 0.8406629999999999 0.476173 0.225533 1.0000\n H H13 1.0 0.10115899999999999 0.464769 0.910299 1.0000\n H H14 1.0 0.8988409999999999 0.5352310000000001 0.089701 1.0000\n H H15 1.0 0.20961300000000002 0.5817180000000001 0.549443 1.0000\n H H16 1.0 0.790387 0.418282 0.450557 1.0000\n H H17 1.0 0.012938999999999977 0.73817 0.70707 1.0000\n H H18 1.0 0.9870609999999999 0.26183 0.29293 1.0000\n C C1 1.0 0.2907429999999999 0.206997 0.034018 1.0000\n C C2 1.0 0.7092569999999999 0.7930030000000003 0.965982 1.0000\n C C3 1.0 0.052554 0.344292 0.136103 1.0000\n C C4 1.0 0.9474460000000001 0.6557080000000003 0.863897 1.0000\n C C5 1.0 0.20963299999999999 0.124539 0.207189 1.0000\n C C6 1.0 0.790367 0.8754610000000002 0.792811 1.0000\n I I1 1.0 0.389793 0.2642220000000002 0.634326 1.0000\n I I2 1.0 0.610207 0.735778 0.36567400000000005 1.0000\n N N1 1.0 0.32166399999999995 0.10424600000000003 0.11450799999999998 1.0000\n N N2 1.0 0.678336 0.8957540000000004 0.8854919999999998 1.0000\n N N3 1.0 0.222863 0.02772499999999999 0.290404 1.0000\n N N4 1.0 0.777137 0.9722750000000001 0.709596 1.0000\n N N5 1.0 0.07931099999999999 0.539529 0.84749 1.0000\n N N6 1.0 0.9206890000000001 0.46047100000000013 0.15251 1.0000\n N N7 1.0 0.158778 0.327549 0.041044 1.0000\n N N8 1.0 0.841222 0.6724510000000004 0.958956 1.0000\n N N9 1.0 0.6010330000000002 0.8141610000000001 0.060662 1.0000\n N N10 1.0 0.3989669999999999 0.185839 0.939338 1.0000\n N N11 1.0 0.07264199999999998 0.2427610000000001 0.219674 1.0000\n N N12 1.0 0.927358 0.7572390000000002 0.780326 1.0000\n O O1 1.0 0.16287700000000013 0.6933160000000002 0.593698 1.0000\n O O2 1.0 0.8371229999999998 0.30668400000000007 0.40630200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural H18C6I2N12O2Gd\n_chemical_formula_sum \"H18 C6 I2 N12 O2 Gd1\"\n_cell_length_a 6.169982\n_cell_length_b 7.133423\n_cell_length_c 11.644986569999999\n_cell_angle_alpha 104.05347566\n_cell_angle_beta 94.59936622\n_cell_angle_gamma 109.12017428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.620603 0.744617 0.125691 1.0000\n H H2 1.0 0.379397 0.255383 0.874309 1.0000\n H H3 1.0 0.14092900000000003 0.04650500000000001 0.362327 1.0000\n H H4 1.0 0.859071 0.9534950000000002 0.637673 1.0000\n H H5 1.0 0.6750809999999998 0.060169000000000084 0.712822 1.0000\n H H6 1.0 0.32491899999999996 0.9398310000000001 0.287178 1.0000\n H H7 1.0 0.758322 0.184073 0.431754 1.0000\n H H8 1.0 0.24167800000000003 0.8159270000000001 0.568246 1.0000\n H H9 1.0 0.502864 0.9070270000000004 0.071907 1.0000\n H H10 1.0 0.497136 0.09297300000000004 0.928093 1.0000\n H H11 1.0 0.15933699999999998 0.523827 0.774467 1.0000\n H H12 1.0 0.8406629999999999 0.476173 0.225533 1.0000\n H H13 1.0 0.10115899999999999 0.464769 0.910299 1.0000\n H H14 1.0 0.8988409999999999 0.5352310000000001 0.089701 1.0000\n H H15 1.0 0.20961300000000002 0.5817180000000001 0.549443 1.0000\n H H16 1.0 0.790387 0.418282 0.450557 1.0000\n H H17 1.0 0.012938999999999977 0.73817 0.70707 1.0000\n H H18 1.0 0.9870609999999999 0.26183 0.29293 1.0000\n C C1 1.0 0.2907429999999999 0.206997 0.034018 1.0000\n C C2 1.0 0.7092569999999999 0.7930030000000003 0.965982 1.0000\n C C3 1.0 0.052554 0.344292 0.136103 1.0000\n C C4 1.0 0.9474460000000001 0.6557080000000003 0.863897 1.0000\n C C5 1.0 0.20963299999999999 0.124539 0.207189 1.0000\n C C6 1.0 0.790367 0.8754610000000002 0.792811 1.0000\n I I1 1.0 0.389793 0.2642220000000002 0.634326 1.0000\n I I2 1.0 0.610207 0.735778 0.36567400000000005 1.0000\n N N1 1.0 0.32166399999999995 0.10424600000000003 0.11450799999999998 1.0000\n N N2 1.0 0.678336 0.8957540000000004 0.8854919999999998 1.0000\n N N3 1.0 0.222863 0.02772499999999999 0.290404 1.0000\n N N4 1.0 0.777137 0.9722750000000001 0.709596 1.0000\n N N5 1.0 0.07931099999999999 0.539529 0.84749 1.0000\n N N6 1.0 0.9206890000000001 0.46047100000000013 0.15251 1.0000\n N N7 1.0 0.158778 0.327549 0.041044 1.0000\n N N8 1.0 0.841222 0.6724510000000004 0.958956 1.0000\n N N9 1.0 0.6010330000000002 0.8141610000000001 0.060662 1.0000\n N N10 1.0 0.3989669999999999 0.185839 0.939338 1.0000\n N N11 1.0 0.07264199999999998 0.2427610000000001 0.219674 1.0000\n N N12 1.0 0.927358 0.7572390000000002 0.780326 1.0000\n O O1 1.0 0.16287700000000013 0.6933160000000002 0.593698 1.0000\n O O2 1.0 0.8371229999999998 0.30668400000000007 0.40630200000000005 1.0000\n Gd Gd1 1.0 0.615541474 0.6624737280000002 0.777947246 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "034cbbfe-9240-40f8-9e49-98f3fef5cb28", "mp_id": "mp-755195", "action_prompt": "Insert a Es atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.65 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O10F2\n_chemical_formula_sum \"Fe6 O10 F2\"\n_cell_length_a 5.54976087\n_cell_length_b 5.549760870000001\n_cell_length_c 7.303701070000001\n_cell_angle_alpha 70.88119254000001\n_cell_angle_beta 70.88119254000001\n_cell_angle_gamma 70.70146760000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6696069999999998 0.6696069999999998 0.835858 1.0000\n Fe Fe2 1.0 0.348378 0.348378 0.6709119999999998 1.0000\n Fe Fe3 1.0 0.6516220000000001 0.651622 0.32908799999999994 1.0000\n Fe Fe4 1.0 0.3303929999999999 0.33039299999999994 0.164142 1.0000\n Fe Fe5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.645961 0.030298000000000012 0.669389 1.0000\n O O2 1.0 0.9697020000000001 0.35403899999999994 0.330611 1.0000\n O O3 1.0 0.22835300000000003 0.22835299999999994 0.958409 1.0000\n O O4 1.0 0.57506 0.57506 0.620995 1.0000\n O O5 1.0 0.771647 0.771647 0.041591 1.0000\n O O6 1.0 0.4249399999999999 0.42494 0.379005 1.0000\n O O7 1.0 0.354039 0.9697019999999998 0.330611 1.0000\n O O8 1.0 0.03029800000000001 0.645961 0.669389 1.0000\n O O9 1.0 0.6951989999999999 0.304801 0.0 1.0000\n O O10 1.0 0.304801 0.695199 0.0 1.0000\n F F1 1.0 0.893963 0.893963 0.30221 1.0000\n F F2 1.0 0.10603699999999996 0.10603700000000002 0.69779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O10F2Es\n_chemical_formula_sum \"Fe6 O10 F2 Es1\"\n_cell_length_a 5.54976087\n_cell_length_b 5.549760870000001\n_cell_length_c 7.303701070000001\n_cell_angle_alpha 70.88119254000001\n_cell_angle_beta 70.88119254000001\n_cell_angle_gamma 70.70146760000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6696069999999998 0.6696069999999998 0.835858 1.0000\n Fe Fe2 1.0 0.348378 0.348378 0.6709119999999998 1.0000\n Fe Fe3 1.0 0.6516220000000001 0.651622 0.32908799999999994 1.0000\n Fe Fe4 1.0 0.3303929999999999 0.33039299999999994 0.164142 1.0000\n Fe Fe5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.645961 0.030298000000000012 0.669389 1.0000\n O O2 1.0 0.9697020000000001 0.35403899999999994 0.330611 1.0000\n O O3 1.0 0.22835300000000003 0.22835299999999994 0.958409 1.0000\n O O4 1.0 0.57506 0.57506 0.620995 1.0000\n O O5 1.0 0.771647 0.771647 0.041591 1.0000\n O O6 1.0 0.4249399999999999 0.42494 0.379005 1.0000\n O O7 1.0 0.354039 0.9697019999999998 0.330611 1.0000\n O O8 1.0 0.03029800000000001 0.645961 0.669389 1.0000\n O O9 1.0 0.6951989999999999 0.304801 0.0 1.0000\n O O10 1.0 0.304801 0.695199 0.0 1.0000\n F F1 1.0 0.893963 0.893963 0.30221 1.0000\n F F2 1.0 0.10603699999999996 0.10603700000000002 0.69779 1.0000\n Es Es1 1.0 0.27142831999999995 0.27142832 0.55710964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3bd24ad-b59a-4242-9607-c85e13afa70a", "mp_id": "mp-770517", "action_prompt": "Insert a Cf atom in the line between atoms at indices 1 and 24, and the inserted atom must be 4.41 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li36Al4Ni8O32\n_chemical_formula_sum \"Li36 Al4 Ni8 O32\"\n_cell_length_a 6.370312\n_cell_length_b 7.510015\n_cell_length_c 15.826979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.519277 0.536547 0.5695339999999997 1.0000\n Li Li2 1.0 0.9807229999999998 0.536547 0.5695339999999997 1.0000\n Li Li3 1.0 0.25 0.339374 0.6387889999999997 1.0000\n Li Li4 1.0 0.507028 0.101476 0.6193569999999997 1.0000\n Li Li5 1.0 0.992972 0.101476 0.6193569999999997 1.0000\n Li Li6 1.0 0.75 0.329322 0.6610349999999997 1.0000\n Li Li7 1.0 0.25 0.804662 0.6937149999999996 1.0000\n Li Li8 1.0 0.007929 0.550708 0.7119189999999996 1.0000\n Li Li9 1.0 0.4920709999999999 0.550708 0.7119189999999996 1.0000\n Li Li10 1.0 0.507929 0.050708 0.788081 1.0000\n Li Li11 1.0 0.992071 0.050708 0.788081 1.0000\n Li Li12 1.0 0.75 0.304662 0.8062849999999997 1.0000\n Li Li13 1.0 0.25 0.829322 0.838965 1.0000\n Li Li14 1.0 0.492972 0.601476 0.8806429999999996 1.0000\n Li Li15 1.0 0.007027999999999999 0.601476 0.8806429999999996 1.0000\n Li Li16 1.0 0.75 0.839374 0.8612109999999996 1.0000\n Li Li17 1.0 0.019277 0.036547 0.9304659999999997 1.0000\n Li Li18 1.0 0.48072299999999996 0.036547 0.9304659999999997 1.0000\n Li Li19 1.0 0.519277 0.9634529999999999 0.06953399999999996 1.0000\n Li Li20 1.0 0.9807229999999998 0.9634529999999999 0.06953399999999996 1.0000\n Li Li21 1.0 0.25 0.160626 0.138789 1.0000\n Li Li22 1.0 0.992972 0.39852399999999993 0.11935699999999996 1.0000\n Li Li23 1.0 0.507028 0.39852399999999993 0.11935699999999996 1.0000\n Li Li24 1.0 0.75 0.170678 0.161035 1.0000\n Li Li25 1.0 0.25 0.695338 0.19371499999999992 1.0000\n Li Li26 1.0 0.007929 0.949292 0.2119189999999999 1.0000\n Li Li27 1.0 0.4920709999999999 0.949292 0.2119189999999999 1.0000\n Li Li28 1.0 0.507929 0.449292 0.2880809999999998 1.0000\n Li Li29 1.0 0.992071 0.449292 0.2880809999999998 1.0000\n Li Li30 1.0 0.75 0.195338 0.306285 1.0000\n Li Li31 1.0 0.25 0.670678 0.33896499999999985 1.0000\n Li Li32 1.0 0.492972 0.898524 0.38064299999999984 1.0000\n Li Li33 1.0 0.007027999999999999 0.898524 0.38064299999999984 1.0000\n Li Li34 1.0 0.75 0.6606259999999998 0.361211 1.0000\n Li Li35 1.0 0.019277 0.463453 0.43046599999999985 1.0000\n Li Li36 1.0 0.48072299999999996 0.463453 0.43046599999999985 1.0000\n Al Al1 1.0 0.75 0.841206 0.505538 1.0000\n Al Al2 1.0 0.25 0.341206 0.9944619999999996 1.0000\n Al Al3 1.0 0.75 0.6587939999999999 0.005538 1.0000\n Al Al4 1.0 0.25 0.158794 0.49446199999999985 1.0000\n Ni Ni1 1.0 0.25 0.766721 0.531388 1.0000\n Ni Ni2 1.0 0.75 0.797965 0.699989 1.0000\n Ni Ni3 1.0 0.25 0.297965 0.8000109999999997 1.0000\n Ni Ni4 1.0 0.75 0.266721 0.9686119999999997 1.0000\n Ni Ni5 1.0 0.25 0.733279 0.031388 1.0000\n Ni Ni6 1.0 0.75 0.7020349999999999 0.19998899999999992 1.0000\n Ni Ni7 1.0 0.25 0.202035 0.300011 1.0000\n Ni Ni8 1.0 0.75 0.233279 0.468612 1.0000\n O O1 1.0 0.474272 0.289242 0.5223379999999996 1.0000\n O O2 1.0 0.025728 0.289242 0.5223379999999996 1.0000\n O O3 1.0 0.25 0.003175 0.582733 1.0000\n O O4 1.0 0.25 0.592486 0.6290269999999997 1.0000\n O O5 1.0 0.75 0.5694359999999999 0.6426939999999997 1.0000\n O O6 1.0 0.75 0.960953 0.6018039999999997 1.0000\n O O7 1.0 0.005949 0.275993 0.7210049999999997 1.0000\n O O8 1.0 0.49405099999999996 0.275993 0.7210049999999997 1.0000\n O O9 1.0 0.505949 0.775993 0.7789949999999997 1.0000\n O O10 1.0 0.994051 0.775993 0.7789949999999997 1.0000\n O O11 1.0 0.25 0.460953 0.8981959999999997 1.0000\n O O12 1.0 0.25 0.069436 0.8573059999999997 1.0000\n O O13 1.0 0.75 0.092486 0.8709729999999997 1.0000\n O O14 1.0 0.75 0.503175 0.917267 1.0000\n O O15 1.0 0.974272 0.789242 0.9776619999999997 1.0000\n O O16 1.0 0.525728 0.789242 0.9776619999999997 1.0000\n O O17 1.0 0.474272 0.210758 0.02233799999999999 1.0000\n O O18 1.0 0.025728 0.210758 0.02233799999999999 1.0000\n O O19 1.0 0.25 0.496825 0.08273299999999996 1.0000\n O O20 1.0 0.25 0.907514 0.129027 1.0000\n O O21 1.0 0.75 0.930564 0.142694 1.0000\n O O22 1.0 0.75 0.539047 0.10180399999999996 1.0000\n O O23 1.0 0.005949 0.22400699999999998 0.221005 1.0000\n O O24 1.0 0.49405099999999996 0.22400699999999998 0.221005 1.0000\n O O25 1.0 0.505949 0.724007 0.278995 1.0000\n O O26 1.0 0.994051 0.724007 0.278995 1.0000\n O O27 1.0 0.25 0.039047 0.39819599999999983 1.0000\n O O28 1.0 0.25 0.430564 0.357306 1.0000\n O O29 1.0 0.75 0.40751399999999993 0.370973 1.0000\n O O30 1.0 0.75 0.996825 0.41726699999999983 1.0000\n O O31 1.0 0.974272 0.710758 0.4776619999999998 1.0000\n O O32 1.0 0.525728 0.710758 0.4776619999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li36Al4Ni8O32Cf\n_chemical_formula_sum \"Li36 Al4 Ni8 O32 Cf1\"\n_cell_length_a 6.370312\n_cell_length_b 7.510015\n_cell_length_c 15.826979\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.519277 0.536547 0.5695339999999997 1.0000\n Li Li2 1.0 0.9807229999999998 0.536547 0.5695339999999997 1.0000\n Li Li3 1.0 0.25 0.339374 0.6387889999999997 1.0000\n Li Li4 1.0 0.507028 0.101476 0.6193569999999997 1.0000\n Li Li5 1.0 0.992972 0.101476 0.6193569999999997 1.0000\n Li Li6 1.0 0.75 0.329322 0.6610349999999997 1.0000\n Li Li7 1.0 0.25 0.804662 0.6937149999999996 1.0000\n Li Li8 1.0 0.007929 0.550708 0.7119189999999996 1.0000\n Li Li9 1.0 0.4920709999999999 0.550708 0.7119189999999996 1.0000\n Li Li10 1.0 0.507929 0.050708 0.788081 1.0000\n Li Li11 1.0 0.992071 0.050708 0.788081 1.0000\n Li Li12 1.0 0.75 0.304662 0.8062849999999997 1.0000\n Li Li13 1.0 0.25 0.829322 0.838965 1.0000\n Li Li14 1.0 0.492972 0.601476 0.8806429999999996 1.0000\n Li Li15 1.0 0.007027999999999999 0.601476 0.8806429999999996 1.0000\n Li Li16 1.0 0.75 0.839374 0.8612109999999996 1.0000\n Li Li17 1.0 0.019277 0.036547 0.9304659999999997 1.0000\n Li Li18 1.0 0.48072299999999996 0.036547 0.9304659999999997 1.0000\n Li Li19 1.0 0.519277 0.9634529999999999 0.06953399999999996 1.0000\n Li Li20 1.0 0.9807229999999998 0.9634529999999999 0.06953399999999996 1.0000\n Li Li21 1.0 0.25 0.160626 0.138789 1.0000\n Li Li22 1.0 0.992972 0.39852399999999993 0.11935699999999996 1.0000\n Li Li23 1.0 0.507028 0.39852399999999993 0.11935699999999996 1.0000\n Li Li24 1.0 0.75 0.170678 0.161035 1.0000\n Li Li25 1.0 0.25 0.695338 0.19371499999999992 1.0000\n Li Li26 1.0 0.007929 0.949292 0.2119189999999999 1.0000\n Li Li27 1.0 0.4920709999999999 0.949292 0.2119189999999999 1.0000\n Li Li28 1.0 0.507929 0.449292 0.2880809999999998 1.0000\n Li Li29 1.0 0.992071 0.449292 0.2880809999999998 1.0000\n Li Li30 1.0 0.75 0.195338 0.306285 1.0000\n Li Li31 1.0 0.25 0.670678 0.33896499999999985 1.0000\n Li Li32 1.0 0.492972 0.898524 0.38064299999999984 1.0000\n Li Li33 1.0 0.007027999999999999 0.898524 0.38064299999999984 1.0000\n Li Li34 1.0 0.75 0.6606259999999998 0.361211 1.0000\n Li Li35 1.0 0.019277 0.463453 0.43046599999999985 1.0000\n Li Li36 1.0 0.48072299999999996 0.463453 0.43046599999999985 1.0000\n Al Al1 1.0 0.75 0.841206 0.505538 1.0000\n Al Al2 1.0 0.25 0.341206 0.9944619999999996 1.0000\n Al Al3 1.0 0.75 0.6587939999999999 0.005538 1.0000\n Al Al4 1.0 0.25 0.158794 0.49446199999999985 1.0000\n Ni Ni1 1.0 0.25 0.766721 0.531388 1.0000\n Ni Ni2 1.0 0.75 0.797965 0.699989 1.0000\n Ni Ni3 1.0 0.25 0.297965 0.8000109999999997 1.0000\n Ni Ni4 1.0 0.75 0.266721 0.9686119999999997 1.0000\n Ni Ni5 1.0 0.25 0.733279 0.031388 1.0000\n Ni Ni6 1.0 0.75 0.7020349999999999 0.19998899999999992 1.0000\n Ni Ni7 1.0 0.25 0.202035 0.300011 1.0000\n Ni Ni8 1.0 0.75 0.233279 0.468612 1.0000\n O O1 1.0 0.474272 0.289242 0.5223379999999996 1.0000\n O O2 1.0 0.025728 0.289242 0.5223379999999996 1.0000\n O O3 1.0 0.25 0.003175 0.582733 1.0000\n O O4 1.0 0.25 0.592486 0.6290269999999997 1.0000\n O O5 1.0 0.75 0.5694359999999999 0.6426939999999997 1.0000\n O O6 1.0 0.75 0.960953 0.6018039999999997 1.0000\n O O7 1.0 0.005949 0.275993 0.7210049999999997 1.0000\n O O8 1.0 0.49405099999999996 0.275993 0.7210049999999997 1.0000\n O O9 1.0 0.505949 0.775993 0.7789949999999997 1.0000\n O O10 1.0 0.994051 0.775993 0.7789949999999997 1.0000\n O O11 1.0 0.25 0.460953 0.8981959999999997 1.0000\n O O12 1.0 0.25 0.069436 0.8573059999999997 1.0000\n O O13 1.0 0.75 0.092486 0.8709729999999997 1.0000\n O O14 1.0 0.75 0.503175 0.917267 1.0000\n O O15 1.0 0.974272 0.789242 0.9776619999999997 1.0000\n O O16 1.0 0.525728 0.789242 0.9776619999999997 1.0000\n O O17 1.0 0.474272 0.210758 0.02233799999999999 1.0000\n O O18 1.0 0.025728 0.210758 0.02233799999999999 1.0000\n O O19 1.0 0.25 0.496825 0.08273299999999996 1.0000\n O O20 1.0 0.25 0.907514 0.129027 1.0000\n O O21 1.0 0.75 0.930564 0.142694 1.0000\n O O22 1.0 0.75 0.539047 0.10180399999999996 1.0000\n O O23 1.0 0.005949 0.22400699999999998 0.221005 1.0000\n O O24 1.0 0.49405099999999996 0.22400699999999998 0.221005 1.0000\n O O25 1.0 0.505949 0.724007 0.278995 1.0000\n O O26 1.0 0.994051 0.724007 0.278995 1.0000\n O O27 1.0 0.25 0.039047 0.39819599999999983 1.0000\n O O28 1.0 0.25 0.430564 0.357306 1.0000\n O O29 1.0 0.75 0.40751399999999993 0.370973 1.0000\n O O30 1.0 0.75 0.996825 0.41726699999999983 1.0000\n O O31 1.0 0.974272 0.710758 0.4776619999999998 1.0000\n O O32 1.0 0.525728 0.710758 0.4776619999999998 1.0000\n Cf Cf1 1.0 0.5590958289999999 0.628169407 0.35268643699999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78b0ee06-16a1-41cf-b4dc-6a0e4ff19dfe", "mp_id": "mp-12491", "action_prompt": "Insert a Db atom in the line between atoms at indices 3 and 11, and the inserted atom must be 3.27 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2La2Cd2Te6\n_chemical_formula_sum \"Cs2 La2 Cd2 Te6\"\n_cell_length_a 8.83665743\n_cell_length_b 8.83665743\n_cell_length_c 12.28456919\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.08221441\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25070134000000016 0.74929866 0.75 1.0000\n Cs Cs2 1.0 0.74929866 0.25070134 0.25 1.0000\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.53471973 0.46528027 0.75 1.0000\n Cd Cd2 1.0 0.46528027 0.53471973 0.25 1.0000\n Te Te1 1.0 0.3752877000000001 0.6247123000000001 0.44277582 1.0000\n Te Te2 1.0 0.6247123 0.3752877000000001 0.55722418 1.0000\n Te Te3 1.0 0.6247123 0.3752877000000001 0.94277582 1.0000\n Te Te4 1.0 0.3752877000000001 0.6247123000000001 0.05722418 1.0000\n Te Te5 1.0 0.93369363 0.06630637 0.75 1.0000\n Te Te6 1.0 0.06630636999999999 0.93369363 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2La2Cd2Te6Db\n_chemical_formula_sum \"Cs2 La2 Cd2 Te6 Db1\"\n_cell_length_a 8.83665743\n_cell_length_b 8.83665743\n_cell_length_c 12.28456919\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.08221441\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25070134000000016 0.74929866 0.75 1.0000\n Cs Cs2 1.0 0.74929866 0.25070134 0.25 1.0000\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.53471973 0.46528027 0.75 1.0000\n Cd Cd2 1.0 0.46528027 0.53471973 0.25 1.0000\n Te Te1 1.0 0.3752877000000001 0.6247123000000001 0.44277582 1.0000\n Te Te2 1.0 0.6247123 0.3752877000000001 0.55722418 1.0000\n Te Te3 1.0 0.6247123 0.3752877000000001 0.94277582 1.0000\n Te Te4 1.0 0.3752877000000001 0.6247123000000001 0.05722418 1.0000\n Te Te5 1.0 0.93369363 0.06630637 0.75 1.0000\n Te Te6 1.0 0.06630636999999999 0.93369363 0.25 1.0000\n Db Db1 1.0 0.02599209704000001 0.36600790296 0.098 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc64d488-b0db-4eeb-a5fa-7f631fa5f45e", "mp_id": "mp-1517360", "action_prompt": "Insert a H atom in the line between atoms at indices 5 and 14, and the inserted atom must be 1.45 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaDyTi4O12\n_chemical_formula_sum \"Ba1 Dy1 Ti4 O12\"\n_cell_length_a 5.53194107\n_cell_length_b 5.53194107\n_cell_length_c 7.7862193\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Dy Dy1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.7480501100000003 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.25194989 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.7480501100000003 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.25194989 1.0000\n O O1 1.0 0.24146509 0.24146509 0.73131351 1.0000\n O O2 1.0 0.24146509 0.24146509 0.26868649 1.0000\n O O3 1.0 0.75853491 0.75853491 0.73131351 1.0000\n O O4 1.0 0.75853491 0.75853491 0.26868649 1.0000\n O O5 1.0 0.75853491 0.24146509 0.73131351 1.0000\n O O6 1.0 0.75853491 0.24146509 0.26868649 1.0000\n O O7 1.0 0.24146509 0.75853491 0.73131351 1.0000\n O O8 1.0 0.24146509 0.75853491 0.26868649 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaDyTi4O12H\n_chemical_formula_sum \"Ba1 Dy1 Ti4 O12 H1\"\n_cell_length_a 5.53194107\n_cell_length_b 5.53194107\n_cell_length_c 7.7862193\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Dy Dy1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.7480501100000003 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.25194989 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.7480501100000003 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.25194989 1.0000\n O O1 1.0 0.24146509 0.24146509 0.73131351 1.0000\n O O2 1.0 0.24146509 0.24146509 0.26868649 1.0000\n O O3 1.0 0.75853491 0.75853491 0.73131351 1.0000\n O O4 1.0 0.75853491 0.75853491 0.26868649 1.0000\n O O5 1.0 0.75853491 0.24146509 0.73131351 1.0000\n O O6 1.0 0.75853491 0.24146509 0.26868649 1.0000\n O O7 1.0 0.24146509 0.75853491 0.73131351 1.0000\n O O8 1.0 0.24146509 0.75853491 0.26868649 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.0 0.0 1.0000\n H H1 1.0 0.3334999999999999 0.16649999999999998 0.33455057663000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18c65ff7-54f6-4221-b695-e4b1e32b0022", "mp_id": "mp-1213576", "action_prompt": "Insert a Ru atom in the line between atoms at indices 15 and 45, and the inserted atom must be 0.91 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12Ru\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12 Ru1\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n Ru Ru1 1.0 0.4970270580000001 0.7117009 0.4205947320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc662e31-4842-4e64-869f-aac21f9b164f", "mp_id": "mp-556027", "action_prompt": "Insert a Cu atom in the line between atoms at indices 7 and 13, and the inserted atom must be 8.28 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si6O12\n_chemical_formula_sum \"Si6 O12\"\n_cell_length_a 9.59877805\n_cell_length_b 9.59877805\n_cell_length_c 9.59877768\n_cell_angle_alpha 117.33407439\n_cell_angle_beta 117.33407439\n_cell_angle_gamma 117.33406562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.18261000000000016 0.3173900000000002 0.75 1.0000\n Si Si2 1.0 0.8173899999999998 0.68261 0.25 1.0000\n Si Si3 1.0 0.3173900000000001 0.7500000000000003 0.18261 1.0000\n Si Si4 1.0 0.6826100000000002 0.24999999999999986 0.81739 1.0000\n Si Si5 1.0 0.75 0.18261000000000002 0.31739 1.0000\n Si Si6 1.0 0.2500000000000001 0.8173900000000001 0.68261 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O2 1.0 0.75 0.48989799999999994 0.010102 1.0000\n O O3 1.0 0.2500000000000001 0.5101020000000002 0.989898 1.0000\n O O4 1.0 0.510102 0.989898 0.25 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.010102000000000173 0.7500000000000003 0.48989800000000006 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.48989800000000017 0.01010200000000005 0.75 1.0000\n O O9 1.0 0.989898 0.25 0.510102 1.0000\n O O10 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si6O12Cu\n_chemical_formula_sum \"Si6 O12 Cu1\"\n_cell_length_a 9.59877805\n_cell_length_b 9.59877805\n_cell_length_c 9.59877768\n_cell_angle_alpha 117.33407439\n_cell_angle_beta 117.33407439\n_cell_angle_gamma 117.33406562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.18261000000000016 0.3173900000000002 0.75 1.0000\n Si Si2 1.0 0.8173899999999998 0.68261 0.25 1.0000\n Si Si3 1.0 0.3173900000000001 0.7500000000000003 0.18261 1.0000\n Si Si4 1.0 0.6826100000000002 0.24999999999999986 0.81739 1.0000\n Si Si5 1.0 0.75 0.18261000000000002 0.31739 1.0000\n Si Si6 1.0 0.2500000000000001 0.8173900000000001 0.68261 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O2 1.0 0.75 0.48989799999999994 0.010102 1.0000\n O O3 1.0 0.2500000000000001 0.5101020000000002 0.989898 1.0000\n O O4 1.0 0.510102 0.989898 0.25 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.010102000000000173 0.7500000000000003 0.48989800000000006 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.48989800000000017 0.01010200000000005 0.75 1.0000\n O O9 1.0 0.989898 0.25 0.510102 1.0000\n O O10 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.547900746 0.11709650800000007 0.585002746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54e259c9-8f30-4fd8-a78b-37eee3443554", "mp_id": "mp-16415", "action_prompt": "Insert a Mo atom in the line between atoms at indices 6 and 13, and the inserted atom must be 3.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Pd4O12\n_chemical_formula_sum \"La4 Pd4 O12\"\n_cell_length_a 5.6198672\n_cell_length_b 5.91080386\n_cell_length_c 7.823997519999999\n_cell_angle_alpha 90.00083176\n_cell_angle_beta 90.00225172999998\n_cell_angle_gamma 89.99945815000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.01650694 0.93616313 0.75006905 1.0000\n La La2 1.0 0.5165205 0.56381568 0.24994108 1.0000\n La La3 1.0 0.48346949000000006 0.43617809 0.7500832 1.0000\n La La4 1.0 0.98346909 0.0638006 0.24991432 1.0000\n Pd Pd1 1.0 0.50001684 0.9999851200000002 0.49998954 1.0000\n Pd Pd2 1.0 0.99999344 0.50001168 0.50001209 1.0000\n Pd Pd3 1.0 0.99999282 0.50001052 0.99998765 1.0000\n Pd Pd4 1.0 0.50001174 0.99998624 4.86e-06 1.0000\n O O1 1.0 0.69825901 0.2976835 0.45160593 1.0000\n O O2 1.0 0.19825936 0.20233334 0.54837493 1.0000\n O O3 1.0 0.8017253200000001 0.79767658 0.04837668 1.0000\n O O4 1.0 0.30172534 0.70232073 0.9516269 1.0000\n O O5 1.0 0.30174822 0.7023088500000002 0.5483983499999999 1.0000\n O O6 1.0 0.8017595 0.79769583 0.45161634 1.0000\n O O7 1.0 0.19826813000000001 0.20233764 0.95162269 1.0000\n O O8 1.0 0.6982712100000001 0.29768484 0.04837389 1.0000\n O O9 1.0 0.10191645 0.46616861 0.24994516 1.0000\n O O10 1.0 0.60195366 0.03383429000000001 0.75005823 1.0000\n O O11 1.0 0.39807190000000003 0.96617491 0.24994412 1.0000\n O O12 1.0 0.89806107 0.53382983 0.75005497 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Pd4O12Mo\n_chemical_formula_sum \"La4 Pd4 O12 Mo1\"\n_cell_length_a 5.6198672\n_cell_length_b 5.91080386\n_cell_length_c 7.823997519999999\n_cell_angle_alpha 90.00083176\n_cell_angle_beta 90.00225172999998\n_cell_angle_gamma 89.99945815000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.01650694 0.93616313 0.75006905 1.0000\n La La2 1.0 0.5165205 0.56381568 0.24994108 1.0000\n La La3 1.0 0.48346949000000006 0.43617809 0.7500832 1.0000\n La La4 1.0 0.98346909 0.0638006 0.24991432 1.0000\n Pd Pd1 1.0 0.50001684 0.9999851200000002 0.49998954 1.0000\n Pd Pd2 1.0 0.99999344 0.50001168 0.50001209 1.0000\n Pd Pd3 1.0 0.99999282 0.50001052 0.99998765 1.0000\n Pd Pd4 1.0 0.50001174 0.99998624 4.86e-06 1.0000\n O O1 1.0 0.69825901 0.2976835 0.45160593 1.0000\n O O2 1.0 0.19825936 0.20233334 0.54837493 1.0000\n O O3 1.0 0.8017253200000001 0.79767658 0.04837668 1.0000\n O O4 1.0 0.30172534 0.70232073 0.9516269 1.0000\n O O5 1.0 0.30174822 0.7023088500000002 0.5483983499999999 1.0000\n O O6 1.0 0.8017595 0.79769583 0.45161634 1.0000\n O O7 1.0 0.19826813000000001 0.20233764 0.95162269 1.0000\n O O8 1.0 0.6982712100000001 0.29768484 0.04837389 1.0000\n O O9 1.0 0.10191645 0.46616861 0.24994516 1.0000\n O O10 1.0 0.60195366 0.03383429000000001 0.75005823 1.0000\n O O11 1.0 0.39807190000000003 0.96617491 0.24994412 1.0000\n O O12 1.0 0.89806107 0.53382983 0.75005497 1.0000\n Mo Mo1 1.0 0.8402167640799999 0.73994487986 0.55800037414 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21a1032a-9238-4edd-a109-8dc388ba458c", "mp_id": "mp-776235", "action_prompt": "Insert a Cu atom in the line between atoms at indices 3 and 13, and the inserted atom must be 2.67 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8N8O4\n_chemical_formula_sum \"Zr8 N8 O4\"\n_cell_length_a 3.123818\n_cell_length_b 5.575557\n_cell_length_c 13.840907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.75 0.697044 0.080479 1.0000\n Zr Zr2 1.0 0.75 0.211948 0.196411 1.0000\n Zr Zr3 1.0 0.25 0.711948 0.303589 1.0000\n Zr Zr4 1.0 0.25 0.19704400000000002 0.4195209999999999 1.0000\n Zr Zr5 1.0 0.75 0.802956 0.5804789999999997 1.0000\n Zr Zr6 1.0 0.75 0.288052 0.696411 1.0000\n Zr Zr7 1.0 0.25 0.7880520000000001 0.803589 1.0000\n Zr Zr8 1.0 0.25 0.302956 0.919521 1.0000\n N N1 1.0 0.25 0.942228 0.152652 1.0000\n N N2 1.0 0.25 0.48797000000000007 0.170989 1.0000\n N N3 1.0 0.75 0.98797 0.329011 1.0000\n N N4 1.0 0.75 0.442228 0.347348 1.0000\n N N5 1.0 0.25 0.557772 0.652652 1.0000\n N N6 1.0 0.25 0.012029999999999999 0.670989 1.0000\n N N7 1.0 0.75 0.51203 0.8290109999999999 1.0000\n N N8 1.0 0.75 0.057772 0.847348 1.0000\n O O1 1.0 0.75 0.305085 0.026925 1.0000\n O O2 1.0 0.25 0.805085 0.473075 1.0000\n O O3 1.0 0.75 0.194915 0.526925 1.0000\n O O4 1.0 0.25 0.694915 0.973075 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8N8O4Cu\n_chemical_formula_sum \"Zr8 N8 O4 Cu1\"\n_cell_length_a 3.123818\n_cell_length_b 5.575557\n_cell_length_c 13.840907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.75 0.697044 0.080479 1.0000\n Zr Zr2 1.0 0.75 0.211948 0.196411 1.0000\n Zr Zr3 1.0 0.25 0.711948 0.303589 1.0000\n Zr Zr4 1.0 0.25 0.19704400000000002 0.4195209999999999 1.0000\n Zr Zr5 1.0 0.75 0.802956 0.5804789999999997 1.0000\n Zr Zr6 1.0 0.75 0.288052 0.696411 1.0000\n Zr Zr7 1.0 0.25 0.7880520000000001 0.803589 1.0000\n Zr Zr8 1.0 0.25 0.302956 0.919521 1.0000\n N N1 1.0 0.25 0.942228 0.152652 1.0000\n N N2 1.0 0.25 0.48797000000000007 0.170989 1.0000\n N N3 1.0 0.75 0.98797 0.329011 1.0000\n N N4 1.0 0.75 0.442228 0.347348 1.0000\n N N5 1.0 0.25 0.557772 0.652652 1.0000\n N N6 1.0 0.25 0.012029999999999999 0.670989 1.0000\n N N7 1.0 0.75 0.51203 0.8290109999999999 1.0000\n N N8 1.0 0.75 0.057772 0.847348 1.0000\n O O1 1.0 0.75 0.305085 0.026925 1.0000\n O O2 1.0 0.25 0.805085 0.473075 1.0000\n O O3 1.0 0.75 0.194915 0.526925 1.0000\n O O4 1.0 0.25 0.694915 0.973075 1.0000\n Cu Cu1 1.0 0.25 0.060873696 0.6046014479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae0e918a-539d-4271-a487-1494df6d2351", "mp_id": "mp-1111700", "action_prompt": "Insert a Tb atom in the line between atoms at indices 3 and 8, and the inserted atom must be 6.00 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3TlBr6\n_chemical_formula_sum \"Na3 Tl1 Br6\"\n_cell_length_a 7.95609256\n_cell_length_b 7.95609256\n_cell_length_c 7.95609256\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Na Na2 1.0 0.25 0.25 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.754686 0.245314 0.245314 1.0000\n Br Br2 1.0 0.24531399999999992 0.24531400000000003 0.754686 1.0000\n Br Br3 1.0 0.24531399999999992 0.754686 0.754686 1.0000\n Br Br4 1.0 0.24531399999999992 0.754686 0.245314 1.0000\n Br Br5 1.0 0.754686 0.24531400000000003 0.754686 1.0000\n Br Br6 1.0 0.7546859999999999 0.754686 0.245314 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3TlBr6Tb\n_chemical_formula_sum \"Na3 Tl1 Br6 Tb1\"\n_cell_length_a 7.95609256\n_cell_length_b 7.95609256\n_cell_length_c 7.95609256\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Na Na2 1.0 0.25 0.25 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.754686 0.245314 0.245314 1.0000\n Br Br2 1.0 0.24531399999999992 0.24531400000000003 0.754686 1.0000\n Br Br3 1.0 0.24531399999999992 0.754686 0.754686 1.0000\n Br Br4 1.0 0.24531399999999992 0.754686 0.245314 1.0000\n Br Br5 1.0 0.754686 0.24531400000000003 0.754686 1.0000\n Br Br6 1.0 0.7546859999999999 0.754686 0.245314 1.0000\n Tb Tb1 1.0 0.38941797599999994 0.12658202400000004 0.389417976 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ee804f6-bb8b-410c-8ad8-12b3019d6036", "mp_id": "mp-758121", "action_prompt": "Insert a Eu atom in the line between atoms at indices 12 and 11, and the inserted atom must be 7.33 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4C6O18\n_chemical_formula_sum \"Fe4 C6 O18\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4C6O18Eu\n_chemical_formula_sum \"Fe4 C6 O18 Eu1\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n Eu Eu1 1.0 0.684612024 0.087755732 0.196895244 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb88bb20-7e17-4706-91c6-5587d2a1a17a", "mp_id": "mp-1111403", "action_prompt": "Insert a Pt atom in the line between atoms at indices 8 and 3, and the inserted atom must be 1.52 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2BiAuF6\n_chemical_formula_sum \"Rb2 Bi1 Au1 F6\"\n_cell_length_a 6.71700672\n_cell_length_b 6.71700672\n_cell_length_c 6.71700672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.25 0.24999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.4999999999999999 0.4999999999999998 1.0000\n F F1 1.0 0.7615649999999999 0.238435 0.23843499999999998 1.0000\n F F2 1.0 0.2384349999999999 0.238435 0.761565 1.0000\n F F3 1.0 0.238435 0.761565 0.761565 1.0000\n F F4 1.0 0.238435 0.761565 0.23843499999999998 1.0000\n F F5 1.0 0.7615649999999998 0.238435 0.761565 1.0000\n F F6 1.0 0.7615649999999998 0.761565 0.23843499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2BiAuF6Pt\n_chemical_formula_sum \"Rb2 Bi1 Au1 F6 Pt1\"\n_cell_length_a 6.71700672\n_cell_length_b 6.71700672\n_cell_length_c 6.71700672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.25 0.24999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.4999999999999999 0.4999999999999998 1.0000\n F F1 1.0 0.7615649999999999 0.238435 0.23843499999999998 1.0000\n F F2 1.0 0.2384349999999999 0.238435 0.761565 1.0000\n F F3 1.0 0.238435 0.761565 0.761565 1.0000\n F F4 1.0 0.238435 0.761565 0.23843499999999998 1.0000\n F F5 1.0 0.7615649999999998 0.238435 0.761565 1.0000\n F F6 1.0 0.7615649999999998 0.761565 0.23843499999999998 1.0000\n Pt Pt1 1.0 0.6012256549999999 0.398774345 0.6012256549999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cd04988-ec7c-4897-9e72-0fb41e9d6a91", "mp_id": "mp-558751", "action_prompt": "Insert a Ge atom in the line between atoms at indices 44 and 34, and the inserted atom must be 2.14 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Bi16O32\n_chemical_formula_sum \"Ca8 Bi16 O32\"\n_cell_length_a 10.19674131\n_cell_length_b 10.19674131\n_cell_length_c 12.414665430000001\n_cell_angle_alpha 61.70359441\n_cell_angle_beta 61.70359441\n_cell_angle_gamma 68.83986534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0047769400000000324 0.5793128599999999 0.83813258 1.0000\n Ca Ca2 1.0 0.05352586000000004 0.8529386299999998 0.91825302 1.0000\n Ca Ca3 1.0 0.9952230599999999 0.42068714 0.16186742 1.0000\n Ca Ca4 1.0 0.57931286 0.0047769399999999995 0.33813258 1.0000\n Ca Ca5 1.0 0.14706136999999997 0.94647414 0.58174698 1.0000\n Ca Ca6 1.0 0.94647414 0.14706137 0.08174698 1.0000\n Ca Ca7 1.0 0.85293863 0.05352585999999998 0.41825302000000003 1.0000\n Ca Ca8 1.0 0.42068714 0.9952230600000002 0.66186742 1.0000\n Bi Bi1 1.0 0.6512601899999999 0.4724670999999999 0.06344288 1.0000\n Bi Bi2 1.0 0.24818675000000007 0.043871360000000005 0.2334045 1.0000\n Bi Bi3 1.0 0.7518132499999998 0.9561286399999999 0.7665955000000001 1.0000\n Bi Bi4 1.0 0.34531435999999965 0.27595478 0.78139275 1.0000\n Bi Bi5 1.0 0.8237620800000002 0.35057745 0.5066778 1.0000\n Bi Bi6 1.0 0.17623792000000005 0.64942255 0.4933222 1.0000\n Bi Bi7 1.0 0.5275329 0.34873981 0.43655712 1.0000\n Bi Bi8 1.0 0.34873980999999993 0.5275329 0.9365571200000001 1.0000\n Bi Bi9 1.0 0.47246709999999953 0.65126019 0.56344288 1.0000\n Bi Bi10 1.0 0.6494225500000002 0.17623791999999996 0.9933222 1.0000\n Bi Bi11 1.0 0.65468564 0.72404522 0.21860725 1.0000\n Bi Bi12 1.0 0.04387135999999994 0.24818675000000007 0.7334045 1.0000\n Bi Bi13 1.0 0.7240452199999998 0.65468564 0.7186072500000001 1.0000\n Bi Bi14 1.0 0.9561286399999999 0.75181325 0.2665955 1.0000\n Bi Bi15 1.0 0.35057745000000007 0.82376208 0.0066778 1.0000\n Bi Bi16 1.0 0.27595478 0.34531436000000004 0.28139275 1.0000\n O O1 1.0 0.5880346399999999 0.95893311 0.16282416000000002 1.0000\n O O2 1.0 0.57193919 0.31438439 0.6011877 1.0000\n O O3 1.0 0.3047111599999999 0.2962505500000001 0.6195686 1.0000\n O O4 1.0 0.9588077500000001 0.83728778 0.78444929 1.0000\n O O5 1.0 0.89617664 0.11331235999999997 0.57332672 1.0000\n O O6 1.0 0.22181990000000013 0.6451424399999999 0.64345466 1.0000\n O O7 1.0 0.10382335999999996 0.88668764 0.42667328000000004 1.0000\n O O8 1.0 0.8372877799999999 0.95880775 0.28444929 1.0000\n O O9 1.0 0.04119225000000002 0.16271222 0.21555071 1.0000\n O O10 1.0 0.64514244 0.2218199 0.14345466 1.0000\n O O11 1.0 0.27368290000000006 0.10192115 0.36452647 1.0000\n O O12 1.0 0.41196536000000006 0.04106688999999999 0.83717584 1.0000\n O O13 1.0 0.10192114999999993 0.2736829 0.8645264700000002 1.0000\n O O14 1.0 0.89807885 0.7263171 0.13547353 1.0000\n O O15 1.0 0.041066889999999946 0.41196536000000006 0.33717584 1.0000\n O O16 1.0 0.41762277999999986 0.87238358 0.54745929 1.0000\n O O17 1.0 0.68561561 0.42806081 0.8988123 1.0000\n O O18 1.0 0.9589331100000001 0.5880346399999999 0.66282416 1.0000\n O O19 1.0 0.7263171 0.89807885 0.63547353 1.0000\n O O20 1.0 0.8866876399999998 0.10382335999999996 0.9266732800000002 1.0000\n O O21 1.0 0.87238358 0.41762277999999997 0.04745929 1.0000\n O O22 1.0 0.4280608099999999 0.6856156100000002 0.39881230000000006 1.0000\n O O23 1.0 0.2962505499999998 0.30471116 0.1195686 1.0000\n O O24 1.0 0.16271222 0.04119225 0.71555071 1.0000\n O O25 1.0 0.12761641999999998 0.58237722 0.95254071 1.0000\n O O26 1.0 0.5823772199999999 0.12761642 0.45254071 1.0000\n O O27 1.0 0.6952888399999999 0.70374945 0.38043140000000003 1.0000\n O O28 1.0 0.7037494499999999 0.69528884 0.8804314000000001 1.0000\n O O29 1.0 0.11331235999999993 0.8961766400000001 0.07332672000000001 1.0000\n O O30 1.0 0.7781801 0.35485755999999996 0.35654534 1.0000\n O O31 1.0 0.3548575599999999 0.7781801 0.85654534 1.0000\n O O32 1.0 0.31438438999999996 0.57193919 0.1011877 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Bi16O32Ge\n_chemical_formula_sum \"Ca8 Bi16 O32 Ge1\"\n_cell_length_a 10.19674131\n_cell_length_b 10.19674131\n_cell_length_c 12.414665430000001\n_cell_angle_alpha 61.70359441\n_cell_angle_beta 61.70359441\n_cell_angle_gamma 68.83986534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0047769400000000324 0.5793128599999999 0.83813258 1.0000\n Ca Ca2 1.0 0.05352586000000004 0.8529386299999998 0.91825302 1.0000\n Ca Ca3 1.0 0.9952230599999999 0.42068714 0.16186742 1.0000\n Ca Ca4 1.0 0.57931286 0.0047769399999999995 0.33813258 1.0000\n Ca Ca5 1.0 0.14706136999999997 0.94647414 0.58174698 1.0000\n Ca Ca6 1.0 0.94647414 0.14706137 0.08174698 1.0000\n Ca Ca7 1.0 0.85293863 0.05352585999999998 0.41825302000000003 1.0000\n Ca Ca8 1.0 0.42068714 0.9952230600000002 0.66186742 1.0000\n Bi Bi1 1.0 0.6512601899999999 0.4724670999999999 0.06344288 1.0000\n Bi Bi2 1.0 0.24818675000000007 0.043871360000000005 0.2334045 1.0000\n Bi Bi3 1.0 0.7518132499999998 0.9561286399999999 0.7665955000000001 1.0000\n Bi Bi4 1.0 0.34531435999999965 0.27595478 0.78139275 1.0000\n Bi Bi5 1.0 0.8237620800000002 0.35057745 0.5066778 1.0000\n Bi Bi6 1.0 0.17623792000000005 0.64942255 0.4933222 1.0000\n Bi Bi7 1.0 0.5275329 0.34873981 0.43655712 1.0000\n Bi Bi8 1.0 0.34873980999999993 0.5275329 0.9365571200000001 1.0000\n Bi Bi9 1.0 0.47246709999999953 0.65126019 0.56344288 1.0000\n Bi Bi10 1.0 0.6494225500000002 0.17623791999999996 0.9933222 1.0000\n Bi Bi11 1.0 0.65468564 0.72404522 0.21860725 1.0000\n Bi Bi12 1.0 0.04387135999999994 0.24818675000000007 0.7334045 1.0000\n Bi Bi13 1.0 0.7240452199999998 0.65468564 0.7186072500000001 1.0000\n Bi Bi14 1.0 0.9561286399999999 0.75181325 0.2665955 1.0000\n Bi Bi15 1.0 0.35057745000000007 0.82376208 0.0066778 1.0000\n Bi Bi16 1.0 0.27595478 0.34531436000000004 0.28139275 1.0000\n O O1 1.0 0.5880346399999999 0.95893311 0.16282416000000002 1.0000\n O O2 1.0 0.57193919 0.31438439 0.6011877 1.0000\n O O3 1.0 0.3047111599999999 0.2962505500000001 0.6195686 1.0000\n O O4 1.0 0.9588077500000001 0.83728778 0.78444929 1.0000\n O O5 1.0 0.89617664 0.11331235999999997 0.57332672 1.0000\n O O6 1.0 0.22181990000000013 0.6451424399999999 0.64345466 1.0000\n O O7 1.0 0.10382335999999996 0.88668764 0.42667328000000004 1.0000\n O O8 1.0 0.8372877799999999 0.95880775 0.28444929 1.0000\n O O9 1.0 0.04119225000000002 0.16271222 0.21555071 1.0000\n O O10 1.0 0.64514244 0.2218199 0.14345466 1.0000\n O O11 1.0 0.27368290000000006 0.10192115 0.36452647 1.0000\n O O12 1.0 0.41196536000000006 0.04106688999999999 0.83717584 1.0000\n O O13 1.0 0.10192114999999993 0.2736829 0.8645264700000002 1.0000\n O O14 1.0 0.89807885 0.7263171 0.13547353 1.0000\n O O15 1.0 0.041066889999999946 0.41196536000000006 0.33717584 1.0000\n O O16 1.0 0.41762277999999986 0.87238358 0.54745929 1.0000\n O O17 1.0 0.68561561 0.42806081 0.8988123 1.0000\n O O18 1.0 0.9589331100000001 0.5880346399999999 0.66282416 1.0000\n O O19 1.0 0.7263171 0.89807885 0.63547353 1.0000\n O O20 1.0 0.8866876399999998 0.10382335999999996 0.9266732800000002 1.0000\n O O21 1.0 0.87238358 0.41762277999999997 0.04745929 1.0000\n O O22 1.0 0.4280608099999999 0.6856156100000002 0.39881230000000006 1.0000\n O O23 1.0 0.2962505499999998 0.30471116 0.1195686 1.0000\n O O24 1.0 0.16271222 0.04119225 0.71555071 1.0000\n O O25 1.0 0.12761641999999998 0.58237722 0.95254071 1.0000\n O O26 1.0 0.5823772199999999 0.12761642 0.45254071 1.0000\n O O27 1.0 0.6952888399999999 0.70374945 0.38043140000000003 1.0000\n O O28 1.0 0.7037494499999999 0.69528884 0.8804314000000001 1.0000\n O O29 1.0 0.11331235999999993 0.8961766400000001 0.07332672000000001 1.0000\n O O30 1.0 0.7781801 0.35485755999999996 0.35654534 1.0000\n O O31 1.0 0.3548575599999999 0.7781801 0.85654534 1.0000\n O O32 1.0 0.31438438999999996 0.57193919 0.1011877 1.0000\n Ge Ge1 1.0 0.67600975696 0.31407264536 0.15145732504 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4495aff5-197e-4fc8-9ab9-728ff0a2878b", "mp_id": "mp-1191760", "action_prompt": "Insert a Fr atom in the line between atoms at indices 24 and 17, and the inserted atom must be 5.15 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5V2P3O15\n_chemical_formula_sum \"Na5 V2 P3 O15\"\n_cell_length_a 5.22719757\n_cell_length_b 6.361366\n_cell_length_c 10.65333373\n_cell_angle_alpha 72.62873264\n_cell_angle_beta 89.65477152999999\n_cell_angle_gamma 88.84362522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9881189999999997 0.9129030000000005 0.82768 1.0000\n Na Na2 1.0 0.9881189999999997 0.7405830000000002 0.17232 1.0000\n Na Na3 1.0 0.019044000000000002 0.492744 0.524483 1.0000\n Na Na4 1.0 0.019044 0.017225999999999984 0.475517 1.0000\n Na Na5 1.0 0.396554 0.184629 0.0 1.0000\n V V1 1.0 0.5005609999999999 0.650548 0.698487 1.0000\n V V2 1.0 0.500561 0.349035 0.301513 1.0000\n P P1 1.0 0.503491 0.182557 0.627776 1.0000\n P P2 1.0 0.503491 0.8103329999999999 0.372224 1.0000\n P P3 1.0 0.463082 0.656821 0.0 1.0000\n O O1 1.0 0.89347 0.205471 0.0 1.0000\n O O2 1.0 0.7939139999999999 0.17191 0.620643 1.0000\n O O3 1.0 0.7939139999999998 0.7925540000000001 0.379357 1.0000\n O O4 1.0 0.8148869999999999 0.6619459999999999 0.686242 1.0000\n O O5 1.0 0.8148869999999999 0.3481880000000001 0.313758 1.0000\n O O6 1.0 0.404006 0.3449710000000001 0.702841 1.0000\n O O7 1.0 0.404006 0.047812 0.297159 1.0000\n O O8 1.0 0.374697 0.745236 0.512848 1.0000\n O O9 1.0 0.374697 0.2580840000000001 0.4871519999999999 1.0000\n O O10 1.0 0.389431 0.9526749999999999 0.700829 1.0000\n O O11 1.0 0.389431 0.6535040000000001 0.299171 1.0000\n O O12 1.0 0.39939 0.5648590000000001 0.8798999999999999 1.0000\n O O13 1.0 0.39939 0.44476 0.1201 1.0000\n O O14 1.0 0.278567 0.845363 0.0 1.0000\n O O15 1.0 0.742748 0.714689 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5V2P3O15Fr\n_chemical_formula_sum \"Na5 V2 P3 O15 Fr1\"\n_cell_length_a 5.22719757\n_cell_length_b 6.361366\n_cell_length_c 10.65333373\n_cell_angle_alpha 72.62873264\n_cell_angle_beta 89.65477152999999\n_cell_angle_gamma 88.84362522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9881189999999997 0.9129030000000005 0.82768 1.0000\n Na Na2 1.0 0.9881189999999997 0.7405830000000002 0.17232 1.0000\n Na Na3 1.0 0.019044000000000002 0.492744 0.524483 1.0000\n Na Na4 1.0 0.019044 0.017225999999999984 0.475517 1.0000\n Na Na5 1.0 0.396554 0.184629 0.0 1.0000\n V V1 1.0 0.5005609999999999 0.650548 0.698487 1.0000\n V V2 1.0 0.500561 0.349035 0.301513 1.0000\n P P1 1.0 0.503491 0.182557 0.627776 1.0000\n P P2 1.0 0.503491 0.8103329999999999 0.372224 1.0000\n P P3 1.0 0.463082 0.656821 0.0 1.0000\n O O1 1.0 0.89347 0.205471 0.0 1.0000\n O O2 1.0 0.7939139999999999 0.17191 0.620643 1.0000\n O O3 1.0 0.7939139999999998 0.7925540000000001 0.379357 1.0000\n O O4 1.0 0.8148869999999999 0.6619459999999999 0.686242 1.0000\n O O5 1.0 0.8148869999999999 0.3481880000000001 0.313758 1.0000\n O O6 1.0 0.404006 0.3449710000000001 0.702841 1.0000\n O O7 1.0 0.404006 0.047812 0.297159 1.0000\n O O8 1.0 0.374697 0.745236 0.512848 1.0000\n O O9 1.0 0.374697 0.2580840000000001 0.4871519999999999 1.0000\n O O10 1.0 0.389431 0.9526749999999999 0.700829 1.0000\n O O11 1.0 0.389431 0.6535040000000001 0.299171 1.0000\n O O12 1.0 0.39939 0.5648590000000001 0.8798999999999999 1.0000\n O O13 1.0 0.39939 0.44476 0.1201 1.0000\n O O14 1.0 0.278567 0.845363 0.0 1.0000\n O O15 1.0 0.742748 0.714689 0.0 1.0000\n Fr Fr1 1.0 0.41812701799999996 0.7416314540000001 0.452331936 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "389a5ddc-5aa6-4e9a-a351-c801fc018222", "mp_id": "mp-777849", "action_prompt": "Insert a I atom in the line between atoms at indices 14 and 18, and the inserted atom must be 0.81 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb3P6WO24\n_chemical_formula_sum \"Nb3 P6 W1 O24\"\n_cell_length_a 9.07141994\n_cell_length_b 9.07141994\n_cell_length_c 9.07141925\n_cell_angle_alpha 58.51358548\n_cell_angle_beta 58.51358548\n_cell_angle_gamma 58.51358863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.8596660000000002 0.859666 0.8596659999999998 1.0000\n Nb Nb2 1.0 0.6416440000000002 0.641644 0.641644 1.0000\n Nb Nb3 1.0 0.35986900000000005 0.359869 0.35986899999999994 1.0000\n P P1 1.0 0.5341110000000001 0.9660430000000001 0.250591 1.0000\n P P2 1.0 0.2505910000000002 0.534111 0.9660429999999997 1.0000\n P P3 1.0 0.9660430000000002 0.25059100000000006 0.534111 1.0000\n P P4 1.0 0.0319780000000001 0.749527 0.4678559999999998 1.0000\n P P5 1.0 0.7495270000000002 0.467856 0.03197799999999999 1.0000\n P P6 1.0 0.467856 0.031978 0.749527 1.0000\n W W1 1.0 0.14163300000000004 0.141633 0.14163299999999998 1.0000\n O O1 1.0 0.5078380000000001 0.8660520000000003 0.7097799999999996 1.0000\n O O2 1.0 0.8660520000000002 0.70978 0.507838 1.0000\n O O3 1.0 0.7122019999999999 0.9367680000000002 0.07997199999999997 1.0000\n O O4 1.0 0.7097800000000006 0.507838 0.8660519999999997 1.0000\n O O5 1.0 0.5727330000000002 0.791479 0.41932899999999984 1.0000\n O O6 1.0 0.37334500000000004 0.9802760000000001 0.228894 1.0000\n O O7 1.0 0.07997200000000003 0.7122020000000002 0.9367679999999997 1.0000\n O O8 1.0 0.4193290000000004 0.572733 0.7914789999999997 1.0000\n O O9 1.0 0.7914790000000002 0.41932899999999995 0.572733 1.0000\n O O10 1.0 0.0017049999999999876 0.7758460000000001 0.6391759999999999 1.0000\n O O11 1.0 0.05507899999999996 0.910678 0.293421 1.0000\n O O12 1.0 0.775846 0.639176 0.0017049999999999997 1.0000\n O O13 1.0 0.22889400000000007 0.3733449999999999 0.980276 1.0000\n O O14 1.0 0.9367680000000002 0.0799720000000001 0.7122019999999998 1.0000\n O O15 1.0 0.9802760000000003 0.22889400000000001 0.3733449999999998 1.0000\n O O16 1.0 0.20593500000000003 0.573187 0.444804 1.0000\n O O17 1.0 0.573187 0.444804 0.20593499999999995 1.0000\n O O18 1.0 0.910678 0.293421 0.055079 1.0000\n O O19 1.0 0.6391760000000003 0.0017050000000001142 0.7758459999999997 1.0000\n O O20 1.0 0.444804 0.2059350000000001 0.5731869999999997 1.0000\n O O21 1.0 0.2803 0.503466 0.134815 1.0000\n O O22 1.0 0.29342100000000004 0.05507899999999998 0.910678 1.0000\n O O23 1.0 0.134815 0.2803 0.503466 1.0000\n O O24 1.0 0.5034660000000001 0.13481499999999996 0.2803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb3P6WO24I\n_chemical_formula_sum \"Nb3 P6 W1 O24 I1\"\n_cell_length_a 9.07141994\n_cell_length_b 9.07141994\n_cell_length_c 9.07141925\n_cell_angle_alpha 58.51358548\n_cell_angle_beta 58.51358548\n_cell_angle_gamma 58.51358863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.8596660000000002 0.859666 0.8596659999999998 1.0000\n Nb Nb2 1.0 0.6416440000000002 0.641644 0.641644 1.0000\n Nb Nb3 1.0 0.35986900000000005 0.359869 0.35986899999999994 1.0000\n P P1 1.0 0.5341110000000001 0.9660430000000001 0.250591 1.0000\n P P2 1.0 0.2505910000000002 0.534111 0.9660429999999997 1.0000\n P P3 1.0 0.9660430000000002 0.25059100000000006 0.534111 1.0000\n P P4 1.0 0.0319780000000001 0.749527 0.4678559999999998 1.0000\n P P5 1.0 0.7495270000000002 0.467856 0.03197799999999999 1.0000\n P P6 1.0 0.467856 0.031978 0.749527 1.0000\n W W1 1.0 0.14163300000000004 0.141633 0.14163299999999998 1.0000\n O O1 1.0 0.5078380000000001 0.8660520000000003 0.7097799999999996 1.0000\n O O2 1.0 0.8660520000000002 0.70978 0.507838 1.0000\n O O3 1.0 0.7122019999999999 0.9367680000000002 0.07997199999999997 1.0000\n O O4 1.0 0.7097800000000006 0.507838 0.8660519999999997 1.0000\n O O5 1.0 0.5727330000000002 0.791479 0.41932899999999984 1.0000\n O O6 1.0 0.37334500000000004 0.9802760000000001 0.228894 1.0000\n O O7 1.0 0.07997200000000003 0.7122020000000002 0.9367679999999997 1.0000\n O O8 1.0 0.4193290000000004 0.572733 0.7914789999999997 1.0000\n O O9 1.0 0.7914790000000002 0.41932899999999995 0.572733 1.0000\n O O10 1.0 0.0017049999999999876 0.7758460000000001 0.6391759999999999 1.0000\n O O11 1.0 0.05507899999999996 0.910678 0.293421 1.0000\n O O12 1.0 0.775846 0.639176 0.0017049999999999997 1.0000\n O O13 1.0 0.22889400000000007 0.3733449999999999 0.980276 1.0000\n O O14 1.0 0.9367680000000002 0.0799720000000001 0.7122019999999998 1.0000\n O O15 1.0 0.9802760000000003 0.22889400000000001 0.3733449999999998 1.0000\n O O16 1.0 0.20593500000000003 0.573187 0.444804 1.0000\n O O17 1.0 0.573187 0.444804 0.20593499999999995 1.0000\n O O18 1.0 0.910678 0.293421 0.055079 1.0000\n O O19 1.0 0.6391760000000003 0.0017050000000001142 0.7758459999999997 1.0000\n O O20 1.0 0.444804 0.2059350000000001 0.5731869999999997 1.0000\n O O21 1.0 0.2803 0.503466 0.134815 1.0000\n O O22 1.0 0.29342100000000004 0.05507899999999998 0.910678 1.0000\n O O23 1.0 0.134815 0.2803 0.503466 1.0000\n O O24 1.0 0.5034660000000001 0.13481499999999996 0.2803 1.0000\n I I1 1.0 0.6342006260000003 0.68690485 0.4624355239999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f904ff4-2a1d-41a5-81df-1d158f1ba685", "mp_id": "mp-9107", "action_prompt": "Insert a Cn atom in the line between atoms at indices 5 and 7, and the inserted atom must be 1.96 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Zr2Cu2S6\n_chemical_formula_sum \"Na2 Zr2 Cu2 S6\"\n_cell_length_a 6.81193218\n_cell_length_b 6.8119321799999994\n_cell_length_c 9.80788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.38130313000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24915600000000007 0.750844 0.75 1.0000\n Na Na2 1.0 0.7508439999999998 0.249156 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.529663 0.47033700000000017 0.75 1.0000\n Cu Cu2 1.0 0.470337 0.529663 0.25 1.0000\n S S1 1.0 0.07802600000000036 0.9219740000000003 0.25 1.0000\n S S2 1.0 0.630593 0.36940700000000015 0.9399099999999999 1.0000\n S S3 1.0 0.921974 0.078026 0.75 1.0000\n S S4 1.0 0.630593 0.36940700000000015 0.56009 1.0000\n S S5 1.0 0.369407 0.6305930000000002 0.06009 1.0000\n S S6 1.0 0.369407 0.6305930000000002 0.43991 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Zr2Cu2S6Cn\n_chemical_formula_sum \"Na2 Zr2 Cu2 S6 Cn1\"\n_cell_length_a 6.81193218\n_cell_length_b 6.8119321799999994\n_cell_length_c 9.80788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.38130313000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24915600000000007 0.750844 0.75 1.0000\n Na Na2 1.0 0.7508439999999998 0.249156 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.529663 0.47033700000000017 0.75 1.0000\n Cu Cu2 1.0 0.470337 0.529663 0.25 1.0000\n S S1 1.0 0.07802600000000036 0.9219740000000003 0.25 1.0000\n S S2 1.0 0.630593 0.36940700000000015 0.9399099999999999 1.0000\n S S3 1.0 0.921974 0.078026 0.75 1.0000\n S S4 1.0 0.630593 0.36940700000000015 0.56009 1.0000\n S S5 1.0 0.369407 0.6305930000000002 0.06009 1.0000\n S S6 1.0 0.369407 0.6305930000000002 0.43991 1.0000\n Cn Cn1 1.0 0.514567656 0.485432344 0.44041516 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00af955b-07b2-40a9-8ad1-d96c533779d7", "mp_id": "mp-770952", "action_prompt": "Insert a Ds atom in the line between atoms at indices 6 and 16, and the inserted atom must be 1.76 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co3NiP4O16\n_chemical_formula_sum \"Li4 Co3 Ni1 P4 O16\"\n_cell_length_a 5.965139\n_cell_length_b 4.745757\n_cell_length_c 10.23215505\n_cell_angle_alpha 89.96373711\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24939799999999995 0.000212 0.999556 1.0000\n Li Li2 1.0 0.750602 0.000212 0.999556 1.0000\n Li Li3 1.0 0.750727 0.500137 0.5012220000000001 1.0000\n Li Li4 1.0 0.249273 0.500137 0.5012220000000001 1.0000\n Co Co1 1.0 0.0 0.025731 0.277468 1.0000\n Co Co2 1.0 0.0 0.478364 0.778231 1.0000\n Co Co3 1.0 0.4999999999999999 0.522067 0.22147300000000003 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.9802660000000001 0.7234570000000001 1.0000\n P P1 1.0 0.4999999999999999 0.083796 0.40784200000000004 1.0000\n P P2 1.0 0.4999999999999999 0.4136870000000001 0.9046700000000001 1.0000\n P P3 1.0 0.0 0.586886 0.093326 1.0000\n P P4 1.0 0.0 0.9150850000000001 0.5941370000000001 1.0000\n O O1 1.0 0.4999999999999999 0.203011 0.549249 1.0000\n O O2 1.0 0.294112 0.22319800000000004 0.33610500000000004 1.0000\n O O3 1.0 0.7058879999999998 0.22319800000000004 0.33610500000000004 1.0000\n O O4 1.0 0.0 0.23816800000000002 0.5984670000000001 1.0000\n O O5 1.0 0.0 0.263432 0.098062 1.0000\n O O6 1.0 0.294028 0.272496 0.833848 1.0000\n O O7 1.0 0.705972 0.272496 0.833848 1.0000\n O O8 1.0 0.4999999999999999 0.295926 0.04671600000000001 1.0000\n O O9 1.0 0.0 0.70628 0.952177 1.0000\n O O10 1.0 0.793642 0.72576 0.16478800000000002 1.0000\n O O11 1.0 0.206358 0.72576 0.16478800000000002 1.0000\n O O12 1.0 0.4999999999999999 0.737085 0.8993250000000002 1.0000\n O O13 1.0 0.4999999999999999 0.761004 0.40174600000000005 1.0000\n O O14 1.0 0.793221 0.775662 0.664964 1.0000\n O O15 1.0 0.20677899999999994 0.775662 0.664964 1.0000\n O O16 1.0 0.0 0.794283 0.4526890000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co3NiP4O16Ds\n_chemical_formula_sum \"Li4 Co3 Ni1 P4 O16 Ds1\"\n_cell_length_a 5.965139\n_cell_length_b 4.745757\n_cell_length_c 10.23215505\n_cell_angle_alpha 89.96373711\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24939799999999995 0.000212 0.999556 1.0000\n Li Li2 1.0 0.750602 0.000212 0.999556 1.0000\n Li Li3 1.0 0.750727 0.500137 0.5012220000000001 1.0000\n Li Li4 1.0 0.249273 0.500137 0.5012220000000001 1.0000\n Co Co1 1.0 0.0 0.025731 0.277468 1.0000\n Co Co2 1.0 0.0 0.478364 0.778231 1.0000\n Co Co3 1.0 0.4999999999999999 0.522067 0.22147300000000003 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.9802660000000001 0.7234570000000001 1.0000\n P P1 1.0 0.4999999999999999 0.083796 0.40784200000000004 1.0000\n P P2 1.0 0.4999999999999999 0.4136870000000001 0.9046700000000001 1.0000\n P P3 1.0 0.0 0.586886 0.093326 1.0000\n P P4 1.0 0.0 0.9150850000000001 0.5941370000000001 1.0000\n O O1 1.0 0.4999999999999999 0.203011 0.549249 1.0000\n O O2 1.0 0.294112 0.22319800000000004 0.33610500000000004 1.0000\n O O3 1.0 0.7058879999999998 0.22319800000000004 0.33610500000000004 1.0000\n O O4 1.0 0.0 0.23816800000000002 0.5984670000000001 1.0000\n O O5 1.0 0.0 0.263432 0.098062 1.0000\n O O6 1.0 0.294028 0.272496 0.833848 1.0000\n O O7 1.0 0.705972 0.272496 0.833848 1.0000\n O O8 1.0 0.4999999999999999 0.295926 0.04671600000000001 1.0000\n O O9 1.0 0.0 0.70628 0.952177 1.0000\n O O10 1.0 0.793642 0.72576 0.16478800000000002 1.0000\n O O11 1.0 0.206358 0.72576 0.16478800000000002 1.0000\n O O12 1.0 0.4999999999999999 0.737085 0.8993250000000002 1.0000\n O O13 1.0 0.4999999999999999 0.761004 0.40174600000000005 1.0000\n O O14 1.0 0.793221 0.775662 0.664964 1.0000\n O O15 1.0 0.20677899999999994 0.775662 0.664964 1.0000\n O O16 1.0 0.0 0.794283 0.4526890000000001 1.0000\n Ds Ds1 1.0 0.24599999999999994 0.39068042000000003 0.158780212 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbff7041-3ecd-4ba6-be81-f0daaa5c49d2", "mp_id": "mp-1198961", "action_prompt": "Insert a Ra atom in the line between atoms at indices 41 and 11, and the inserted atom must be 1.36 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Co4Br24N24\n_chemical_formula_sum \"Tl4 Co4 Br24 N24\"\n_cell_length_a 10.8315\n_cell_length_b 10.8315\n_cell_length_c 10.8315\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Tl Tl2 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Tl Tl3 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Tl Tl4 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.4999999999999998 0.0 1.0000\n Co Co3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Co Co4 1.0 0.4999999999999998 0.4999999999999998 0.4999999999999998 1.0000\n Br Br1 1.0 0.555453 0.7338309999999999 0.3130609999999999 1.0000\n Br Br2 1.0 0.44454699999999997 0.233831 0.186939 1.0000\n Br Br3 1.0 0.944547 0.26616899999999993 0.813061 1.0000\n Br Br4 1.0 0.055453 0.7661689999999999 0.686939 1.0000\n Br Br5 1.0 0.3130609999999999 0.555453 0.7338309999999999 1.0000\n Br Br6 1.0 0.186939 0.44454699999999997 0.233831 1.0000\n Br Br7 1.0 0.813061 0.944547 0.26616899999999993 1.0000\n Br Br8 1.0 0.686939 0.055453 0.7661689999999999 1.0000\n Br Br9 1.0 0.7338309999999999 0.3130609999999999 0.555453 1.0000\n Br Br10 1.0 0.233831 0.186939 0.44454699999999997 1.0000\n Br Br11 1.0 0.26616899999999993 0.813061 0.944547 1.0000\n Br Br12 1.0 0.7661689999999999 0.686939 0.055453 1.0000\n Br Br13 1.0 0.44454699999999997 0.26616899999999993 0.686939 1.0000\n Br Br14 1.0 0.555453 0.7661689999999999 0.813061 1.0000\n Br Br15 1.0 0.055453 0.7338309999999999 0.186939 1.0000\n Br Br16 1.0 0.944547 0.233831 0.3130609999999999 1.0000\n Br Br17 1.0 0.686939 0.44454699999999997 0.26616899999999993 1.0000\n Br Br18 1.0 0.813061 0.555453 0.7661689999999999 1.0000\n Br Br19 1.0 0.186939 0.055453 0.7338309999999999 1.0000\n Br Br20 1.0 0.3130609999999999 0.944547 0.233831 1.0000\n Br Br21 1.0 0.26616899999999993 0.686939 0.44454699999999997 1.0000\n Br Br22 1.0 0.7661689999999999 0.813061 0.555453 1.0000\n Br Br23 1.0 0.7338309999999999 0.186939 0.055453 1.0000\n Br Br24 1.0 0.233831 0.3130609999999999 0.944547 1.0000\n N N1 1.0 0.45128199999999996 0.593912 0.641094 1.0000\n N N2 1.0 0.5487179999999999 0.093911 0.858906 1.0000\n N N3 1.0 0.04871799999999999 0.4060879999999999 0.14109399999999997 1.0000\n N N4 1.0 0.951282 0.9060879999999998 0.358906 1.0000\n N N5 1.0 0.641094 0.45128199999999996 0.593912 1.0000\n N N6 1.0 0.858906 0.5487179999999999 0.093911 1.0000\n N N7 1.0 0.14109399999999997 0.04871799999999999 0.4060879999999999 1.0000\n N N8 1.0 0.358906 0.951282 0.9060879999999998 1.0000\n N N9 1.0 0.593912 0.641094 0.45128199999999996 1.0000\n N N10 1.0 0.093911 0.858906 0.5487179999999999 1.0000\n N N11 1.0 0.4060879999999999 0.14109399999999997 0.04871799999999999 1.0000\n N N12 1.0 0.9060879999999998 0.358906 0.951282 1.0000\n N N13 1.0 0.5487179999999999 0.4060879999999999 0.358906 1.0000\n N N14 1.0 0.45128199999999996 0.9060879999999998 0.14109399999999997 1.0000\n N N15 1.0 0.951282 0.593912 0.858906 1.0000\n N N16 1.0 0.04871799999999999 0.093911 0.641094 1.0000\n N N17 1.0 0.358906 0.5487179999999999 0.4060879999999999 1.0000\n N N18 1.0 0.14109399999999997 0.45128199999999996 0.9060879999999998 1.0000\n N N19 1.0 0.858906 0.951282 0.593912 1.0000\n N N20 1.0 0.641094 0.04871799999999999 0.093911 1.0000\n N N21 1.0 0.4060879999999999 0.358906 0.5487179999999999 1.0000\n N N22 1.0 0.9060879999999998 0.14109399999999997 0.45128199999999996 1.0000\n N N23 1.0 0.593912 0.858906 0.951282 1.0000\n N N24 1.0 0.093911 0.641094 0.04871799999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Co4Br24N24Ra\n_chemical_formula_sum \"Tl4 Co4 Br24 N24 Ra1\"\n_cell_length_a 10.8315\n_cell_length_b 10.8315\n_cell_length_c 10.8315\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Tl Tl2 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Tl Tl3 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Tl Tl4 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.4999999999999998 0.0 1.0000\n Co Co3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Co Co4 1.0 0.4999999999999998 0.4999999999999998 0.4999999999999998 1.0000\n Br Br1 1.0 0.555453 0.7338309999999999 0.3130609999999999 1.0000\n Br Br2 1.0 0.44454699999999997 0.233831 0.186939 1.0000\n Br Br3 1.0 0.944547 0.26616899999999993 0.813061 1.0000\n Br Br4 1.0 0.055453 0.7661689999999999 0.686939 1.0000\n Br Br5 1.0 0.3130609999999999 0.555453 0.7338309999999999 1.0000\n Br Br6 1.0 0.186939 0.44454699999999997 0.233831 1.0000\n Br Br7 1.0 0.813061 0.944547 0.26616899999999993 1.0000\n Br Br8 1.0 0.686939 0.055453 0.7661689999999999 1.0000\n Br Br9 1.0 0.7338309999999999 0.3130609999999999 0.555453 1.0000\n Br Br10 1.0 0.233831 0.186939 0.44454699999999997 1.0000\n Br Br11 1.0 0.26616899999999993 0.813061 0.944547 1.0000\n Br Br12 1.0 0.7661689999999999 0.686939 0.055453 1.0000\n Br Br13 1.0 0.44454699999999997 0.26616899999999993 0.686939 1.0000\n Br Br14 1.0 0.555453 0.7661689999999999 0.813061 1.0000\n Br Br15 1.0 0.055453 0.7338309999999999 0.186939 1.0000\n Br Br16 1.0 0.944547 0.233831 0.3130609999999999 1.0000\n Br Br17 1.0 0.686939 0.44454699999999997 0.26616899999999993 1.0000\n Br Br18 1.0 0.813061 0.555453 0.7661689999999999 1.0000\n Br Br19 1.0 0.186939 0.055453 0.7338309999999999 1.0000\n Br Br20 1.0 0.3130609999999999 0.944547 0.233831 1.0000\n Br Br21 1.0 0.26616899999999993 0.686939 0.44454699999999997 1.0000\n Br Br22 1.0 0.7661689999999999 0.813061 0.555453 1.0000\n Br Br23 1.0 0.7338309999999999 0.186939 0.055453 1.0000\n Br Br24 1.0 0.233831 0.3130609999999999 0.944547 1.0000\n N N1 1.0 0.45128199999999996 0.593912 0.641094 1.0000\n N N2 1.0 0.5487179999999999 0.093911 0.858906 1.0000\n N N3 1.0 0.04871799999999999 0.4060879999999999 0.14109399999999997 1.0000\n N N4 1.0 0.951282 0.9060879999999998 0.358906 1.0000\n N N5 1.0 0.641094 0.45128199999999996 0.593912 1.0000\n N N6 1.0 0.858906 0.5487179999999999 0.093911 1.0000\n N N7 1.0 0.14109399999999997 0.04871799999999999 0.4060879999999999 1.0000\n N N8 1.0 0.358906 0.951282 0.9060879999999998 1.0000\n N N9 1.0 0.593912 0.641094 0.45128199999999996 1.0000\n N N10 1.0 0.093911 0.858906 0.5487179999999999 1.0000\n N N11 1.0 0.4060879999999999 0.14109399999999997 0.04871799999999999 1.0000\n N N12 1.0 0.9060879999999998 0.358906 0.951282 1.0000\n N N13 1.0 0.5487179999999999 0.4060879999999999 0.358906 1.0000\n N N14 1.0 0.45128199999999996 0.9060879999999998 0.14109399999999997 1.0000\n N N15 1.0 0.951282 0.593912 0.858906 1.0000\n N N16 1.0 0.04871799999999999 0.093911 0.641094 1.0000\n N N17 1.0 0.358906 0.5487179999999999 0.4060879999999999 1.0000\n N N18 1.0 0.14109399999999997 0.45128199999999996 0.9060879999999998 1.0000\n N N19 1.0 0.858906 0.951282 0.593912 1.0000\n N N20 1.0 0.641094 0.04871799999999999 0.093911 1.0000\n N N21 1.0 0.4060879999999999 0.358906 0.5487179999999999 1.0000\n N N22 1.0 0.9060879999999998 0.14109399999999997 0.45128199999999996 1.0000\n N N23 1.0 0.593912 0.858906 0.951282 1.0000\n N N24 1.0 0.093911 0.641094 0.04871799999999999 1.0000\n Ra Ra1 1.0 0.065567454 0.7905588309999999 0.6505868769999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0f0f5f9-1631-4229-ad40-3cc5e5c44957", "mp_id": "mp-1111648", "action_prompt": "Insert a Md atom in the line between atoms at indices 8 and 1, and the inserted atom must be 4.47 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaDyCl6\n_chemical_formula_sum \"K2 Na1 Dy1 Cl6\"\n_cell_length_a 7.58312909\n_cell_length_b 7.58312909\n_cell_length_c 7.58312909\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Na Na1 1.0 0.4999999999999998 0.5000000000000001 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7550510000000001 0.24494900000000003 0.24494899999999997 1.0000\n Cl Cl2 1.0 0.24494899999999997 0.244949 0.7550510000000001 1.0000\n Cl Cl3 1.0 0.24494899999999997 0.755051 0.7550510000000001 1.0000\n Cl Cl4 1.0 0.24494899999999992 0.7550510000000001 0.24494899999999997 1.0000\n Cl Cl5 1.0 0.7550510000000001 0.244949 0.7550510000000001 1.0000\n Cl Cl6 1.0 0.7550510000000001 0.7550510000000001 0.24494899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaDyCl6Md\n_chemical_formula_sum \"K2 Na1 Dy1 Cl6 Md1\"\n_cell_length_a 7.58312909\n_cell_length_b 7.58312909\n_cell_length_c 7.58312909\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Na Na1 1.0 0.4999999999999998 0.5000000000000001 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7550510000000001 0.24494900000000003 0.24494899999999997 1.0000\n Cl Cl2 1.0 0.24494899999999997 0.244949 0.7550510000000001 1.0000\n Cl Cl3 1.0 0.24494899999999997 0.755051 0.7550510000000001 1.0000\n Cl Cl4 1.0 0.24494899999999992 0.7550510000000001 0.24494899999999997 1.0000\n Cl Cl5 1.0 0.7550510000000001 0.244949 0.7550510000000001 1.0000\n Cl Cl6 1.0 0.7550510000000001 0.7550510000000001 0.24494899999999997 1.0000\n Md Md1 1.0 0.41363652400000006 0.24836347600000003 0.413636524 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d1cc4f6-aeb7-4fac-9bfc-6548bb4431f9", "mp_id": "mp-1519755", "action_prompt": "Insert a Ac atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.40 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrSmEuVO6\n_chemical_formula_sum \"Sr1 Sm1 Eu1 V1 O6\"\n_cell_length_a 5.84831436\n_cell_length_b 5.848314359999999\n_cell_length_c 5.848314359999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n V V1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999998 1.0000\n O O1 1.0 0.7280805 0.2719195 0.2719195 1.0000\n O O2 1.0 0.2719194999999998 0.7280805000000001 0.7280804999999999 1.0000\n O O3 1.0 0.7280805 0.2719195 0.7280804999999999 1.0000\n O O4 1.0 0.2719194999999999 0.7280805 0.2719195 1.0000\n O O5 1.0 0.7280805 0.7280805 0.2719195 1.0000\n O O6 1.0 0.2719195 0.2719195 0.7280804999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrSmEuVO6Ac\n_chemical_formula_sum \"Sr1 Sm1 Eu1 V1 O6 Ac1\"\n_cell_length_a 5.84831436\n_cell_length_b 5.848314359999999\n_cell_length_c 5.848314359999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n V V1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999998 1.0000\n O O1 1.0 0.7280805 0.2719195 0.2719195 1.0000\n O O2 1.0 0.2719194999999998 0.7280805000000001 0.7280804999999999 1.0000\n O O3 1.0 0.7280805 0.2719195 0.7280804999999999 1.0000\n O O4 1.0 0.2719194999999999 0.7280805 0.2719195 1.0000\n O O5 1.0 0.7280805 0.7280805 0.2719195 1.0000\n O O6 1.0 0.2719195 0.2719195 0.7280804999999999 1.0000\n Ac Ac1 1.0 0.7469751089999999 0.746975109 0.684024891 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f9e277-9000-45cc-ba67-5ca682e8c985", "mp_id": "mp-1212166", "action_prompt": "Insert a Fm atom in the line between atoms at indices 16 and 15, and the inserted atom must be 1.25 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Eu2W4O16\n_chemical_formula_sum \"Li2 Eu2 W4 O16\"\n_cell_length_a 5.930097\n_cell_length_b 5.150122\n_cell_length_c 11.0886678\n_cell_angle_alpha 67.27377906999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.692264 0.0 0.75 1.0000\n Li Li2 1.0 0.307736 0.0 0.25 1.0000\n Eu Eu1 1.0 0.308824 0.49999999999999983 0.75 1.0000\n Eu Eu2 1.0 0.691176 0.5 0.25 1.0000\n W W1 1.0 0.829031 0.736693 0.514278 1.0000\n W W2 1.0 0.170969 0.263307 0.485722 1.0000\n W W3 1.0 0.829031 0.26330700000000007 0.985722 1.0000\n W W4 1.0 0.170969 0.736693 0.014278 1.0000\n O O1 1.0 0.895463 0.85711 0.09459 1.0000\n O O2 1.0 0.10453699999999999 0.14289 0.90541 1.0000\n O O3 1.0 0.895463 0.14289 0.40541 1.0000\n O O4 1.0 0.10453699999999999 0.85711 0.59459 1.0000\n O O5 1.0 0.371382 0.7253459999999999 0.8892190000000001 1.0000\n O O6 1.0 0.628618 0.274654 0.110781 1.0000\n O O7 1.0 0.371382 0.2746540000000001 0.610781 1.0000\n O O8 1.0 0.628618 0.7253460000000002 0.389219 1.0000\n O O9 1.0 0.913077 0.645071 0.889971 1.0000\n O O10 1.0 0.08692299999999999 0.354929 0.11002900000000002 1.0000\n O O11 1.0 0.913077 0.354929 0.610029 1.0000\n O O12 1.0 0.08692299999999999 0.645071 0.38997100000000007 1.0000\n O O13 1.0 0.631809 0.7736370000000001 0.632886 1.0000\n O O14 1.0 0.3681909999999999 0.22636300000000004 0.367114 1.0000\n O O15 1.0 0.631809 0.2263629999999999 0.8671140000000002 1.0000\n O O16 1.0 0.3681909999999999 0.773637 0.132886 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Eu2W4O16Fm\n_chemical_formula_sum \"Li2 Eu2 W4 O16 Fm1\"\n_cell_length_a 5.930097\n_cell_length_b 5.150122\n_cell_length_c 11.0886678\n_cell_angle_alpha 67.27377906999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.692264 0.0 0.75 1.0000\n Li Li2 1.0 0.307736 0.0 0.25 1.0000\n Eu Eu1 1.0 0.308824 0.49999999999999983 0.75 1.0000\n Eu Eu2 1.0 0.691176 0.5 0.25 1.0000\n W W1 1.0 0.829031 0.736693 0.514278 1.0000\n W W2 1.0 0.170969 0.263307 0.485722 1.0000\n W W3 1.0 0.829031 0.26330700000000007 0.985722 1.0000\n W W4 1.0 0.170969 0.736693 0.014278 1.0000\n O O1 1.0 0.895463 0.85711 0.09459 1.0000\n O O2 1.0 0.10453699999999999 0.14289 0.90541 1.0000\n O O3 1.0 0.895463 0.14289 0.40541 1.0000\n O O4 1.0 0.10453699999999999 0.85711 0.59459 1.0000\n O O5 1.0 0.371382 0.7253459999999999 0.8892190000000001 1.0000\n O O6 1.0 0.628618 0.274654 0.110781 1.0000\n O O7 1.0 0.371382 0.2746540000000001 0.610781 1.0000\n O O8 1.0 0.628618 0.7253460000000002 0.389219 1.0000\n O O9 1.0 0.913077 0.645071 0.889971 1.0000\n O O10 1.0 0.08692299999999999 0.354929 0.11002900000000002 1.0000\n O O11 1.0 0.913077 0.354929 0.610029 1.0000\n O O12 1.0 0.08692299999999999 0.645071 0.38997100000000007 1.0000\n O O13 1.0 0.631809 0.7736370000000001 0.632886 1.0000\n O O14 1.0 0.3681909999999999 0.22636300000000004 0.367114 1.0000\n O O15 1.0 0.631809 0.2263629999999999 0.8671140000000002 1.0000\n O O16 1.0 0.3681909999999999 0.773637 0.132886 1.0000\n Fm Fm1 1.0 0.8502115610000001 0.662811775 0.779304808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a463b41-99d1-468c-bb23-6d9575efe12e", "mp_id": "mp-554508", "action_prompt": "Insert a P atom in the line between atoms at indices 1 and 17, and the inserted atom must be 8.87 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Y4P8O28\n_chemical_formula_sum \"K4 Y4 P8 O28\"\n_cell_length_a 7.55283602\n_cell_length_b 8.59399284\n_cell_length_c 10.95318287\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.53414731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8274099100000001 0.42646550000000016 0.8196951199999999 1.0000\n K K2 1.0 0.82740991 0.9264655 0.6803048799999999 1.0000\n K K3 1.0 0.17259009 0.0735345 0.31969512 1.0000\n K K4 1.0 0.17259009000000008 0.5735345000000002 0.18030487999999997 1.0000\n Y Y1 1.0 0.23000290000000012 0.7495646400000003 0.59320762 1.0000\n Y Y2 1.0 0.7699971 0.75043536 0.09320762 1.0000\n Y Y3 1.0 0.23000290000000004 0.24956464 0.9067923799999998 1.0000\n Y Y4 1.0 0.7699971000000001 0.2504353600000001 0.40679238 1.0000\n P P1 1.0 0.8716068199999998 0.19227788 0.10472647999999998 1.0000\n P P2 1.0 0.12839318 0.30772212 0.60472648 1.0000\n P P3 1.0 0.8716068199999998 0.6922778800000003 0.39527351999999993 1.0000\n P P4 1.0 0.12839318000000008 0.80772212 0.8952735199999999 1.0000\n P P5 1.0 0.5532650399999999 0.8070881800000004 0.3537949799999999 1.0000\n P P6 1.0 0.44673496 0.69291182 0.85379498 1.0000\n P P7 1.0 0.44673496 0.19291182 0.64620502 1.0000\n P P8 1.0 0.5532650399999999 0.30708818 0.14620502 1.0000\n O O1 1.0 0.36247425 0.25545374 0.08877152 1.0000\n O O2 1.0 0.8715523 0.01808982000000001 0.09739582999999997 1.0000\n O O3 1.0 0.06741495 0.23385339 0.7296584499999998 1.0000\n O O4 1.0 0.93258505 0.26614661 0.22965845 1.0000\n O O5 1.0 0.8715523 0.51808982 0.40260417 1.0000\n O O6 1.0 0.33867916 0.30793179 0.58251947 1.0000\n O O7 1.0 0.6635563300000001 0.9803390100000001 0.38420821999999993 1.0000\n O O8 1.0 0.9858532 0.79607076 0.49650556999999995 1.0000\n O O9 1.0 0.014146800000000119 0.7039292400000003 0.99650557 1.0000\n O O10 1.0 0.66132084 0.69206821 0.41748053 1.0000\n O O11 1.0 0.36247425 0.75545374 0.41122848 1.0000\n O O12 1.0 0.54069577 0.2667110100000002 0.28108883 1.0000\n O O13 1.0 0.014146799999999994 0.20392924 0.5034944299999999 1.0000\n O O14 1.0 0.66132084 0.19206821 0.08251946999999998 1.0000\n O O15 1.0 0.93258505 0.76614661 0.27034155 1.0000\n O O16 1.0 0.12844770000000003 0.9819101800000001 0.90260417 1.0000\n O O17 1.0 0.3386791600000001 0.8079317900000004 0.91748053 1.0000\n O O18 1.0 0.3364436700000001 0.5196609900000003 0.8842082199999998 1.0000\n O O19 1.0 0.63752575 0.24454626 0.58877152 1.0000\n O O20 1.0 0.45930423 0.73328899 0.7189111699999999 1.0000\n O O21 1.0 0.1284477 0.48191018 0.59739583 1.0000\n O O22 1.0 0.33644367 0.01966099000000001 0.61579178 1.0000\n O O23 1.0 0.63752575 0.74454626 0.91122848 1.0000\n O O24 1.0 0.66355633 0.4803390100000002 0.11579177999999997 1.0000\n O O25 1.0 0.9858532 0.29607076 0.00349443 1.0000\n O O26 1.0 0.5406957700000002 0.7667110100000003 0.21891116999999993 1.0000\n O O27 1.0 0.06741495000000002 0.73385339 0.7703415499999999 1.0000\n O O28 1.0 0.45930423 0.23328899 0.78108883 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Y4P8O28P\n_chemical_formula_sum \"K4 Y4 P9 O28\"\n_cell_length_a 7.55283602\n_cell_length_b 8.59399284\n_cell_length_c 10.95318287\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.53414731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8274099100000001 0.42646550000000016 0.8196951199999999 1.0000\n K K2 1.0 0.82740991 0.9264655 0.6803048799999999 1.0000\n K K3 1.0 0.17259009 0.0735345 0.31969512 1.0000\n K K4 1.0 0.17259009000000008 0.5735345000000002 0.18030487999999997 1.0000\n Y Y1 1.0 0.23000290000000012 0.7495646400000003 0.59320762 1.0000\n Y Y2 1.0 0.7699971 0.75043536 0.09320762 1.0000\n Y Y3 1.0 0.23000290000000004 0.24956464 0.9067923799999998 1.0000\n Y Y4 1.0 0.7699971000000001 0.2504353600000001 0.40679238 1.0000\n P P1 1.0 0.8716068199999998 0.19227788 0.10472647999999998 1.0000\n P P2 1.0 0.12839318 0.30772212 0.60472648 1.0000\n P P3 1.0 0.8716068199999998 0.6922778800000003 0.39527351999999993 1.0000\n P P4 1.0 0.12839318000000008 0.80772212 0.8952735199999999 1.0000\n P P5 1.0 0.5532650399999999 0.8070881800000004 0.3537949799999999 1.0000\n P P6 1.0 0.44673496 0.69291182 0.85379498 1.0000\n P P7 1.0 0.44673496 0.19291182 0.64620502 1.0000\n P P8 1.0 0.5532650399999999 0.30708818 0.14620502 1.0000\n O O1 1.0 0.36247425 0.25545374 0.08877152 1.0000\n O O2 1.0 0.8715523 0.01808982000000001 0.09739582999999997 1.0000\n O O3 1.0 0.06741495 0.23385339 0.7296584499999998 1.0000\n O O4 1.0 0.93258505 0.26614661 0.22965845 1.0000\n O O5 1.0 0.8715523 0.51808982 0.40260417 1.0000\n O O6 1.0 0.33867916 0.30793179 0.58251947 1.0000\n O O7 1.0 0.6635563300000001 0.9803390100000001 0.38420821999999993 1.0000\n O O8 1.0 0.9858532 0.79607076 0.49650556999999995 1.0000\n O O9 1.0 0.014146800000000119 0.7039292400000003 0.99650557 1.0000\n O O10 1.0 0.66132084 0.69206821 0.41748053 1.0000\n O O11 1.0 0.36247425 0.75545374 0.41122848 1.0000\n O O12 1.0 0.54069577 0.2667110100000002 0.28108883 1.0000\n O O13 1.0 0.014146799999999994 0.20392924 0.5034944299999999 1.0000\n O O14 1.0 0.66132084 0.19206821 0.08251946999999998 1.0000\n O O15 1.0 0.93258505 0.76614661 0.27034155 1.0000\n O O16 1.0 0.12844770000000003 0.9819101800000001 0.90260417 1.0000\n O O17 1.0 0.3386791600000001 0.8079317900000004 0.91748053 1.0000\n O O18 1.0 0.3364436700000001 0.5196609900000003 0.8842082199999998 1.0000\n O O19 1.0 0.63752575 0.24454626 0.58877152 1.0000\n O O20 1.0 0.45930423 0.73328899 0.7189111699999999 1.0000\n O O21 1.0 0.1284477 0.48191018 0.59739583 1.0000\n O O22 1.0 0.33644367 0.01966099000000001 0.61579178 1.0000\n O O23 1.0 0.63752575 0.74454626 0.91122848 1.0000\n O O24 1.0 0.66355633 0.4803390100000002 0.11579177999999997 1.0000\n O O25 1.0 0.9858532 0.29607076 0.00349443 1.0000\n O O26 1.0 0.5406957700000002 0.7667110100000003 0.21891116999999993 1.0000\n O O27 1.0 0.06741495000000002 0.73385339 0.7703415499999999 1.0000\n O O28 1.0 0.45930423 0.23328899 0.78108883 1.0000\n P P9 1.0 0.86590207408 0.13436190704000003 0.1720081883999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf3850f1-fc97-427b-932b-be7ffa2107ac", "mp_id": "mp-1234735", "action_prompt": "Insert a Og atom in the line between atoms at indices 28 and 34, and the inserted atom must be 6.02 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn8Si10O30\n_chemical_formula_sum \"Mg1 Mn8 Si10 O30\"\n_cell_length_a 6.80069302\n_cell_length_b 7.519325049999999\n_cell_length_c 12.11559097\n_cell_angle_alpha 106.48415729\n_cell_angle_beta 94.21232844999999\n_cell_angle_gamma 94.78790298000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.66833227 0.030874649999999965 0.6978716 1.0000\n Mn Mn1 1.0 0.0331313 0.10935987 0.16476016 1.0000\n Mn Mn2 1.0 0.1233603 0.32523979 0.44908191 1.0000\n Mn Mn3 1.0 0.77131626 0.27111624 0.9712324099999999 1.0000\n Mn Mn4 1.0 0.26072736 0.74121485 0.03720791 1.0000\n Mn Mn5 1.0 0.80869564 0.48709873 0.26272183 1.0000\n Mn Mn6 1.0 0.97656736 0.8822074900000003 0.85556782 1.0000\n Mn Mn7 1.0 0.86450552 0.68664542 0.54739876 1.0000\n Mn Mn8 1.0 0.1838673 0.50859261 0.73668899 1.0000\n Si Si1 1.0 0.29270847 0.54144722 0.25834953 1.0000\n Si Si2 1.0 0.48855501000000007 0.19955663 0.12408413999999998 1.0000\n Si Si3 1.0 0.83532754 0.93563642 0.34582593 1.0000\n Si Si4 1.0 0.14745633 0.08140236000000002 0.65867735 1.0000\n Si Si5 1.0 0.78292049 0.73411317 0.0813903 1.0000\n Si Si6 1.0 0.5193849 0.77895651 0.87020789 1.0000\n Si Si7 1.0 0.2392986 0.27335929 0.92229962 1.0000\n Si Si8 1.0 0.62000097 0.26370631 0.46734673 1.0000\n Si Si9 1.0 0.7063149800000001 0.44382757 0.73436911 1.0000\n Si Si10 1.0 0.36078043 0.73731465 0.52397649 1.0000\n O O1 1.0 0.29014594 0.9481708 0.57707245 1.0000\n O O2 1.0 0.87689794 0.7544924200000002 0.38768224 1.0000\n O O3 1.0 0.09917865 0.40106815 0.26585644 1.0000\n O O4 1.0 0.25712313 0.65876833 0.16759975 1.0000\n O O5 1.0 0.28258406 0.80517212 0.87949561 1.0000\n O O6 1.0 0.27897946999999995 0.16822375999999994 0.7869051999999999 1.0000\n O O7 1.0 0.63390379 0.29052291 0.60871757 1.0000\n O O8 1.0 0.95116493 0.9568747899999999 0.67882968 1.0000\n O O9 1.0 0.10269136 0.25476896 0.60980456 1.0000\n O O10 1.0 0.40429830999999994 0.30941181 0.42757244 1.0000\n O O11 1.0 0.05180911 0.16584322 0.96211486 1.0000\n O O12 1.0 0.74755231 0.86684113 0.20860767 1.0000\n O O13 1.0 0.81289625 0.39621069 0.4420423499999999 1.0000\n O O14 1.0 0.89442081 0.59630418 0.7372099799999999 1.0000\n O O15 1.0 0.029978000000000015 0.08260018 0.34492744 1.0000\n O O16 1.0 0.9671138900000003 0.82884881 0.02960034 1.0000\n O O17 1.0 0.18735541 0.58961123 0.55335871 1.0000\n O O18 1.0 0.58131142 0.76511141 0.59073148 1.0000\n O O19 1.0 0.80461367 0.53004786 0.0924683 1.0000\n O O20 1.0 0.4417305800000001 0.25118937000000013 0.9988116199999999 1.0000\n O O21 1.0 0.58202161 0.74271395 0.99610375 1.0000\n O O22 1.0 0.20907967000000002 0.48747067999999993 0.9239582099999999 1.0000\n O O23 1.0 0.51617975 0.5709036700000002 0.77188879 1.0000\n O O24 1.0 0.73884388 0.29874321 0.8080529399999999 1.0000\n O O25 1.0 0.66561622 0.04645746999999998 0.41729839 1.0000\n O O26 1.0 0.66310424 0.94065036 0.84484063 1.0000\n O O27 1.0 0.36658584 0.6880528100000001 0.38487272999999994 1.0000\n O O28 1.0 0.47449485000000013 0.40407463 0.22305564000000003 1.0000\n O O29 1.0 0.72605636 0.18422081 0.1314682 1.0000\n O O30 1.0 0.32901753 0.02960248 0.12888254 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn8Si10O30Og\n_chemical_formula_sum \"Mg1 Mn8 Si10 O30 Og1\"\n_cell_length_a 6.80069302\n_cell_length_b 7.519325049999999\n_cell_length_c 12.11559097\n_cell_angle_alpha 106.48415729\n_cell_angle_beta 94.21232844999999\n_cell_angle_gamma 94.78790298000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.66833227 0.030874649999999965 0.6978716 1.0000\n Mn Mn1 1.0 0.0331313 0.10935987 0.16476016 1.0000\n Mn Mn2 1.0 0.1233603 0.32523979 0.44908191 1.0000\n Mn Mn3 1.0 0.77131626 0.27111624 0.9712324099999999 1.0000\n Mn Mn4 1.0 0.26072736 0.74121485 0.03720791 1.0000\n Mn Mn5 1.0 0.80869564 0.48709873 0.26272183 1.0000\n Mn Mn6 1.0 0.97656736 0.8822074900000003 0.85556782 1.0000\n Mn Mn7 1.0 0.86450552 0.68664542 0.54739876 1.0000\n Mn Mn8 1.0 0.1838673 0.50859261 0.73668899 1.0000\n Si Si1 1.0 0.29270847 0.54144722 0.25834953 1.0000\n Si Si2 1.0 0.48855501000000007 0.19955663 0.12408413999999998 1.0000\n Si Si3 1.0 0.83532754 0.93563642 0.34582593 1.0000\n Si Si4 1.0 0.14745633 0.08140236000000002 0.65867735 1.0000\n Si Si5 1.0 0.78292049 0.73411317 0.0813903 1.0000\n Si Si6 1.0 0.5193849 0.77895651 0.87020789 1.0000\n Si Si7 1.0 0.2392986 0.27335929 0.92229962 1.0000\n Si Si8 1.0 0.62000097 0.26370631 0.46734673 1.0000\n Si Si9 1.0 0.7063149800000001 0.44382757 0.73436911 1.0000\n Si Si10 1.0 0.36078043 0.73731465 0.52397649 1.0000\n O O1 1.0 0.29014594 0.9481708 0.57707245 1.0000\n O O2 1.0 0.87689794 0.7544924200000002 0.38768224 1.0000\n O O3 1.0 0.09917865 0.40106815 0.26585644 1.0000\n O O4 1.0 0.25712313 0.65876833 0.16759975 1.0000\n O O5 1.0 0.28258406 0.80517212 0.87949561 1.0000\n O O6 1.0 0.27897946999999995 0.16822375999999994 0.7869051999999999 1.0000\n O O7 1.0 0.63390379 0.29052291 0.60871757 1.0000\n O O8 1.0 0.95116493 0.9568747899999999 0.67882968 1.0000\n O O9 1.0 0.10269136 0.25476896 0.60980456 1.0000\n O O10 1.0 0.40429830999999994 0.30941181 0.42757244 1.0000\n O O11 1.0 0.05180911 0.16584322 0.96211486 1.0000\n O O12 1.0 0.74755231 0.86684113 0.20860767 1.0000\n O O13 1.0 0.81289625 0.39621069 0.4420423499999999 1.0000\n O O14 1.0 0.89442081 0.59630418 0.7372099799999999 1.0000\n O O15 1.0 0.029978000000000015 0.08260018 0.34492744 1.0000\n O O16 1.0 0.9671138900000003 0.82884881 0.02960034 1.0000\n O O17 1.0 0.18735541 0.58961123 0.55335871 1.0000\n O O18 1.0 0.58131142 0.76511141 0.59073148 1.0000\n O O19 1.0 0.80461367 0.53004786 0.0924683 1.0000\n O O20 1.0 0.4417305800000001 0.25118937000000013 0.9988116199999999 1.0000\n O O21 1.0 0.58202161 0.74271395 0.99610375 1.0000\n O O22 1.0 0.20907967000000002 0.48747067999999993 0.9239582099999999 1.0000\n O O23 1.0 0.51617975 0.5709036700000002 0.77188879 1.0000\n O O24 1.0 0.73884388 0.29874321 0.8080529399999999 1.0000\n O O25 1.0 0.66561622 0.04645746999999998 0.41729839 1.0000\n O O26 1.0 0.66310424 0.94065036 0.84484063 1.0000\n O O27 1.0 0.36658584 0.6880528100000001 0.38487272999999994 1.0000\n O O28 1.0 0.47449485000000013 0.40407463 0.22305564000000003 1.0000\n O O29 1.0 0.72605636 0.18422081 0.1314682 1.0000\n O O30 1.0 0.32901753 0.02960248 0.12888254 1.0000\n Og Og1 1.0 0.8275356261599999 0.7000284339999999 0.12829742079999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0b5ebd4-5998-4308-8e85-dbc31ee0813c", "mp_id": "mp-1176984", "action_prompt": "Insert a Gd atom in the line between atoms at indices 41 and 22, and the inserted atom must be 0.62 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48\"\n_cell_length_a 8.496473\n_cell_length_b 8.63314101\n_cell_length_c 14.98279131\n_cell_angle_alpha 92.30470291\n_cell_angle_beta 103.94145626000001\n_cell_angle_gamma 118.21813977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500217 0.000725 0.000571 1.0000\n Li Li2 1.0 0.745232 0.409594 0.06396399999999998 1.0000\n Li Li3 1.0 0.743349 0.905857 0.5641739999999997 1.0000\n Li Li4 1.0 0.12723999999999996 0.527975 0.374685 1.0000\n Li Li5 1.0 0.128018 0.028480000000000026 0.87189 1.0000\n Li Li6 1.0 0.501617 0.502857 0.501773 1.0000\n Li Li7 1.0 0.9995929999999998 0.750364 0.249782 1.0000\n Li Li8 1.0 0.9954460000000002 0.2495329999999999 0.7495659999999997 1.0000\n Li Li9 1.0 0.872674 0.972597 0.127484 1.0000\n Li Li10 1.0 0.8704950000000001 0.47044899999999995 0.6278839999999998 1.0000\n Li Li11 1.0 0.2563599999999999 0.09173299999999995 0.4365169999999998 1.0000\n Li Li12 1.0 0.24995599999999998 0.589771 0.935912 1.0000\n Mn Mn1 1.0 0.36070599999999997 0.7189809999999999 0.5716219999999997 1.0000\n Mn Mn2 1.0 0.857616 0.46812599999999993 0.819059 1.0000\n V V1 1.0 0.364784 0.220219 0.07219299999999995 1.0000\n V V2 1.0 0.14483799999999994 0.537626 0.18262099999999992 1.0000\n V V3 1.0 0.8550130000000001 0.965015 0.31799199999999983 1.0000\n V V4 1.0 0.6347910000000001 0.283218 0.427504 1.0000\n V V5 1.0 0.145658 0.037402 0.681613 1.0000\n V V6 1.0 0.636763 0.782386 0.927261 1.0000\n P P1 1.0 0.748886 0.261053 0.224212 1.0000\n P P2 1.0 0.052846999999999957 0.777475 0.026903 1.0000\n P P3 1.0 0.7508569999999999 0.757428 0.7242869999999997 1.0000\n P P4 1.0 0.44762100000000005 0.838471 0.375602 1.0000\n P P5 1.0 0.551749 0.662864 0.12529 1.0000\n P P6 1.0 0.946365 0.724075 0.47388499999999983 1.0000\n P P7 1.0 0.05 0.277635 0.525029 1.0000\n P P8 1.0 0.453101 0.339668 0.874228 1.0000\n P P9 1.0 0.5511719999999999 0.15688299999999988 0.6248589999999997 1.0000\n P P10 1.0 0.250376 0.23982299999999998 0.275375 1.0000\n P P11 1.0 0.9496600000000001 0.227482 0.974682 1.0000\n P P12 1.0 0.24965199999999974 0.738168 0.7746639999999998 1.0000\n O O1 1.0 0.3205779999999999 0.22265699999999997 0.19329999999999992 1.0000\n O O2 1.0 0.603253 0.202832 0.126503 1.0000\n O O3 1.0 0.7585299999999999 0.55179 0.46877599999999986 1.0000\n O O4 1.0 0.386803 0.632733 0.160001 1.0000\n O O5 1.0 0.539632 0.484662 0.092765 1.0000\n O O6 1.0 0.461107 0.017240000000000002 0.407412 1.0000\n O O7 1.0 0.910564 0.453922 0.2268499999999999 1.0000\n O O8 1.0 0.612566 0.866072 0.341859 1.0000\n O O9 1.0 0.237822 0.953365 0.03349 1.0000\n O O10 1.0 0.914612 0.9516660000000002 0.7290719999999998 1.0000\n O O11 1.0 0.9756190000000001 0.357276 0.058105 1.0000\n O O12 1.0 0.547568 0.772788 0.04445199999999998 1.0000\n O O13 1.0 0.184879 0.379058 0.268875 1.0000\n O O14 1.0 0.97781 0.856958 0.557718 1.0000\n O O15 1.0 0.18617699999999993 0.878229 0.768071 1.0000\n O O16 1.0 0.10663799999999997 0.683835 0.48351199999999994 1.0000\n O O17 1.0 0.74679 0.775457 0.198625 1.0000\n O O18 1.0 0.395917 0.297831 0.373253 1.0000\n O O19 1.0 0.115349 0.191857 0.987345 1.0000\n O O20 1.0 0.314261 0.713188 0.691386 1.0000\n O O21 1.0 0.748385 0.267038 0.694335 1.0000\n O O22 1.0 0.93239 0.800497 0.381325 1.0000\n O O23 1.0 0.940929 0.305427 0.882156 1.0000\n O O24 1.0 0.06383699999999999 0.704608 0.12081399999999999 1.0000\n O O25 1.0 0.06454800000000015 0.203012 0.618029 1.0000\n O O26 1.0 0.252608 0.72512 0.302781 1.0000\n O O27 1.0 0.679069 0.278486 0.306629 1.0000\n O O28 1.0 0.885067 0.810534 0.011477999999999997 1.0000\n O O29 1.0 0.610731 0.699118 0.625943 1.0000\n O O30 1.0 0.2576059999999999 0.2269189999999999 0.8011599999999997 1.0000\n O O31 1.0 0.88346 0.31131799999999993 0.5117909999999999 1.0000\n O O32 1.0 0.814045 0.121434 0.230844 1.0000\n O O33 1.0 0.451439 0.728398 0.457259 1.0000\n O O34 1.0 0.02480500000000001 0.146727 0.442082 1.0000\n O O35 1.0 0.815446 0.616183 0.7316379999999999 1.0000\n O O36 1.0 0.45630099999999996 0.23007999999999992 0.9554659999999997 1.0000\n O O37 1.0 0.033135999999999825 0.6470519999999998 0.9466619999999997 1.0000\n O O38 1.0 0.088662 0.04669699999999998 0.272868 1.0000\n O O39 1.0 0.7636089999999998 0.05266699999999986 0.9671989999999997 1.0000\n O O40 1.0 0.3883629999999999 0.12828999999999993 0.6609689999999999 1.0000\n O O41 1.0 0.0858799999999998 0.5453039999999999 0.7742189999999997 1.0000\n O O42 1.0 0.535569 0.97538 0.5928939999999997 1.0000\n O O43 1.0 0.46590600000000004 0.517793 0.907167 1.0000\n O O44 1.0 0.6177879999999999 0.36827799999999994 0.8394799999999999 1.0000\n O O45 1.0 0.23530599999999993 0.4523690000000001 0.529594 1.0000\n O O46 1.0 0.540667 0.264092 0.543109 1.0000\n O O47 1.0 0.39633699999999994 0.795384 0.8719409999999999 1.0000\n O O48 1.0 0.678982 0.774444 0.805717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48Gd\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48 Gd1\"\n_cell_length_a 8.496473\n_cell_length_b 8.63314101\n_cell_length_c 14.98279131\n_cell_angle_alpha 92.30470291\n_cell_angle_beta 103.94145626000001\n_cell_angle_gamma 118.21813977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500217 0.000725 0.000571 1.0000\n Li Li2 1.0 0.745232 0.409594 0.06396399999999998 1.0000\n Li Li3 1.0 0.743349 0.905857 0.5641739999999997 1.0000\n Li Li4 1.0 0.12723999999999996 0.527975 0.374685 1.0000\n Li Li5 1.0 0.128018 0.028480000000000026 0.87189 1.0000\n Li Li6 1.0 0.501617 0.502857 0.501773 1.0000\n Li Li7 1.0 0.9995929999999998 0.750364 0.249782 1.0000\n Li Li8 1.0 0.9954460000000002 0.2495329999999999 0.7495659999999997 1.0000\n Li Li9 1.0 0.872674 0.972597 0.127484 1.0000\n Li Li10 1.0 0.8704950000000001 0.47044899999999995 0.6278839999999998 1.0000\n Li Li11 1.0 0.2563599999999999 0.09173299999999995 0.4365169999999998 1.0000\n Li Li12 1.0 0.24995599999999998 0.589771 0.935912 1.0000\n Mn Mn1 1.0 0.36070599999999997 0.7189809999999999 0.5716219999999997 1.0000\n Mn Mn2 1.0 0.857616 0.46812599999999993 0.819059 1.0000\n V V1 1.0 0.364784 0.220219 0.07219299999999995 1.0000\n V V2 1.0 0.14483799999999994 0.537626 0.18262099999999992 1.0000\n V V3 1.0 0.8550130000000001 0.965015 0.31799199999999983 1.0000\n V V4 1.0 0.6347910000000001 0.283218 0.427504 1.0000\n V V5 1.0 0.145658 0.037402 0.681613 1.0000\n V V6 1.0 0.636763 0.782386 0.927261 1.0000\n P P1 1.0 0.748886 0.261053 0.224212 1.0000\n P P2 1.0 0.052846999999999957 0.777475 0.026903 1.0000\n P P3 1.0 0.7508569999999999 0.757428 0.7242869999999997 1.0000\n P P4 1.0 0.44762100000000005 0.838471 0.375602 1.0000\n P P5 1.0 0.551749 0.662864 0.12529 1.0000\n P P6 1.0 0.946365 0.724075 0.47388499999999983 1.0000\n P P7 1.0 0.05 0.277635 0.525029 1.0000\n P P8 1.0 0.453101 0.339668 0.874228 1.0000\n P P9 1.0 0.5511719999999999 0.15688299999999988 0.6248589999999997 1.0000\n P P10 1.0 0.250376 0.23982299999999998 0.275375 1.0000\n P P11 1.0 0.9496600000000001 0.227482 0.974682 1.0000\n P P12 1.0 0.24965199999999974 0.738168 0.7746639999999998 1.0000\n O O1 1.0 0.3205779999999999 0.22265699999999997 0.19329999999999992 1.0000\n O O2 1.0 0.603253 0.202832 0.126503 1.0000\n O O3 1.0 0.7585299999999999 0.55179 0.46877599999999986 1.0000\n O O4 1.0 0.386803 0.632733 0.160001 1.0000\n O O5 1.0 0.539632 0.484662 0.092765 1.0000\n O O6 1.0 0.461107 0.017240000000000002 0.407412 1.0000\n O O7 1.0 0.910564 0.453922 0.2268499999999999 1.0000\n O O8 1.0 0.612566 0.866072 0.341859 1.0000\n O O9 1.0 0.237822 0.953365 0.03349 1.0000\n O O10 1.0 0.914612 0.9516660000000002 0.7290719999999998 1.0000\n O O11 1.0 0.9756190000000001 0.357276 0.058105 1.0000\n O O12 1.0 0.547568 0.772788 0.04445199999999998 1.0000\n O O13 1.0 0.184879 0.379058 0.268875 1.0000\n O O14 1.0 0.97781 0.856958 0.557718 1.0000\n O O15 1.0 0.18617699999999993 0.878229 0.768071 1.0000\n O O16 1.0 0.10663799999999997 0.683835 0.48351199999999994 1.0000\n O O17 1.0 0.74679 0.775457 0.198625 1.0000\n O O18 1.0 0.395917 0.297831 0.373253 1.0000\n O O19 1.0 0.115349 0.191857 0.987345 1.0000\n O O20 1.0 0.314261 0.713188 0.691386 1.0000\n O O21 1.0 0.748385 0.267038 0.694335 1.0000\n O O22 1.0 0.93239 0.800497 0.381325 1.0000\n O O23 1.0 0.940929 0.305427 0.882156 1.0000\n O O24 1.0 0.06383699999999999 0.704608 0.12081399999999999 1.0000\n O O25 1.0 0.06454800000000015 0.203012 0.618029 1.0000\n O O26 1.0 0.252608 0.72512 0.302781 1.0000\n O O27 1.0 0.679069 0.278486 0.306629 1.0000\n O O28 1.0 0.885067 0.810534 0.011477999999999997 1.0000\n O O29 1.0 0.610731 0.699118 0.625943 1.0000\n O O30 1.0 0.2576059999999999 0.2269189999999999 0.8011599999999997 1.0000\n O O31 1.0 0.88346 0.31131799999999993 0.5117909999999999 1.0000\n O O32 1.0 0.814045 0.121434 0.230844 1.0000\n O O33 1.0 0.451439 0.728398 0.457259 1.0000\n O O34 1.0 0.02480500000000001 0.146727 0.442082 1.0000\n O O35 1.0 0.815446 0.616183 0.7316379999999999 1.0000\n O O36 1.0 0.45630099999999996 0.23007999999999992 0.9554659999999997 1.0000\n O O37 1.0 0.033135999999999825 0.6470519999999998 0.9466619999999997 1.0000\n O O38 1.0 0.088662 0.04669699999999998 0.272868 1.0000\n O O39 1.0 0.7636089999999998 0.05266699999999986 0.9671989999999997 1.0000\n O O40 1.0 0.3883629999999999 0.12828999999999993 0.6609689999999999 1.0000\n O O41 1.0 0.0858799999999998 0.5453039999999999 0.7742189999999997 1.0000\n O O42 1.0 0.535569 0.97538 0.5928939999999997 1.0000\n O O43 1.0 0.46590600000000004 0.517793 0.907167 1.0000\n O O44 1.0 0.6177879999999999 0.36827799999999994 0.8394799999999999 1.0000\n O O45 1.0 0.23530599999999993 0.4523690000000001 0.529594 1.0000\n O O46 1.0 0.540667 0.264092 0.543109 1.0000\n O O47 1.0 0.39633699999999994 0.795384 0.8719409999999999 1.0000\n O O48 1.0 0.678982 0.774444 0.805717 1.0000\n Gd Gd1 1.0 0.8500925299999998 0.875136228 0.7271867099999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41123068-a981-4e59-8e34-98034948dd59", "mp_id": "mp-2229854", "action_prompt": "Insert a Os atom in the line between atoms at indices 7 and 15, and the inserted atom must be 7.13 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgPb4W2O10\n_chemical_formula_sum \"Mg1 Pb4 W2 O10\"\n_cell_length_a 5.87975561\n_cell_length_b 7.77356628\n_cell_length_c 10.18141938\n_cell_angle_alpha 119.91521942\n_cell_angle_beta 106.78309567999999\n_cell_angle_gamma 89.99999797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.65258472 0.93327167 0.30516945 1.0000\n Pb Pb1 1.0 0.49011441 0.2646031899999998 0.98022881 1.0000\n Pb Pb2 1.0 0.46303344000000013 0.7646359100000002 0.9260668900000003 1.0000\n Pb Pb3 1.0 0.07379816 0.07124741 0.14759533 1.0000\n Pb Pb4 1.0 0.86215269 0.8654174 0.72430638 1.0000\n W W1 1.0 0.8556879699999999 0.33926686 0.71137794 1.0000\n W W2 1.0 0.18672999999999998 0.68029463 0.373458 1.0000\n O O1 1.0 0.7206120599999999 0.008205069999999998 0.9357087600000001 1.0000\n O O2 1.0 0.21509670000000003 0.008205069999999998 0.9357087600000001 1.0000\n O O3 1.0 0.7466729799999999 0.21500657 0.49334496 1.0000\n O O4 1.0 0.28593834 0.72119388 0.57187767 1.0000\n O O5 1.0 0.9216877499999999 0.79515884 0.34609047 1.0000\n O O6 1.0 0.64245532 0.2573952400000002 0.7748975000000001 1.0000\n O O7 1.0 0.9028393799999999 0.61463311 0.80567976 1.0000\n O O8 1.0 0.11125118 0.40891108 0.22250135 1.0000\n O O9 1.0 0.42440372 0.79515884 0.34609047 1.0000\n O O10 1.0 0.1324411800000001 0.2573952400000002 0.7748975000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgPb4W2O10Os\n_chemical_formula_sum \"Mg1 Pb4 W2 O10 Os1\"\n_cell_length_a 5.87975561\n_cell_length_b 7.77356628\n_cell_length_c 10.18141938\n_cell_angle_alpha 119.91521942\n_cell_angle_beta 106.78309567999999\n_cell_angle_gamma 89.99999797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.65258472 0.93327167 0.30516945 1.0000\n Pb Pb1 1.0 0.49011441 0.2646031899999998 0.98022881 1.0000\n Pb Pb2 1.0 0.46303344000000013 0.7646359100000002 0.9260668900000003 1.0000\n Pb Pb3 1.0 0.07379816 0.07124741 0.14759533 1.0000\n Pb Pb4 1.0 0.86215269 0.8654174 0.72430638 1.0000\n W W1 1.0 0.8556879699999999 0.33926686 0.71137794 1.0000\n W W2 1.0 0.18672999999999998 0.68029463 0.373458 1.0000\n O O1 1.0 0.7206120599999999 0.008205069999999998 0.9357087600000001 1.0000\n O O2 1.0 0.21509670000000003 0.008205069999999998 0.9357087600000001 1.0000\n O O3 1.0 0.7466729799999999 0.21500657 0.49334496 1.0000\n O O4 1.0 0.28593834 0.72119388 0.57187767 1.0000\n O O5 1.0 0.9216877499999999 0.79515884 0.34609047 1.0000\n O O6 1.0 0.64245532 0.2573952400000002 0.7748975000000001 1.0000\n O O7 1.0 0.9028393799999999 0.61463311 0.80567976 1.0000\n O O8 1.0 0.11125118 0.40891108 0.22250135 1.0000\n O O9 1.0 0.42440372 0.79515884 0.34609047 1.0000\n O O10 1.0 0.1324411800000001 0.2573952400000002 0.7748975000000001 1.0000\n Os Os1 1.0 0.5165245137400001 0.55041621753 0.5294617581900001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4e72e97-3f76-4150-8be8-594cff16b71c", "mp_id": "mp-1102093", "action_prompt": "Insert a As atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4I8\n_chemical_formula_sum \"Eu4 I8\"\n_cell_length_a 4.88592076\n_cell_length_b 8.42455016\n_cell_length_c 12.371407\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7499999999999999 0.87066302 0.8284405600000001 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.62933698 0.32844056 1.0000\n Eu Eu3 1.0 0.25 0.12933698 0.17155944 1.0000\n Eu Eu4 1.0 0.25 0.37066301999999995 0.67155944 1.0000\n I I1 1.0 0.25 0.12588248999999996 0.89267808 1.0000\n I I2 1.0 0.25 0.37411751 0.39267807999999993 1.0000\n I I3 1.0 0.7499999999999999 0.8741175099999999 0.10732192 1.0000\n I I4 1.0 0.7499999999999999 0.62588249 0.60732192 1.0000\n I I5 1.0 0.25 0.61969034 0.87775088 1.0000\n I I6 1.0 0.25 0.8803096599999999 0.37775088000000007 1.0000\n I I7 1.0 0.7499999999999999 0.38030966 0.12224911999999999 1.0000\n I I8 1.0 0.7499999999999999 0.11969033999999999 0.62224912 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4I8As\n_chemical_formula_sum \"Eu4 I8 As1\"\n_cell_length_a 4.88592076\n_cell_length_b 8.42455016\n_cell_length_c 12.371407\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7499999999999999 0.87066302 0.8284405600000001 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.62933698 0.32844056 1.0000\n Eu Eu3 1.0 0.25 0.12933698 0.17155944 1.0000\n Eu Eu4 1.0 0.25 0.37066301999999995 0.67155944 1.0000\n I I1 1.0 0.25 0.12588248999999996 0.89267808 1.0000\n I I2 1.0 0.25 0.37411751 0.39267807999999993 1.0000\n I I3 1.0 0.7499999999999999 0.8741175099999999 0.10732192 1.0000\n I I4 1.0 0.7499999999999999 0.62588249 0.60732192 1.0000\n I I5 1.0 0.25 0.61969034 0.87775088 1.0000\n I I6 1.0 0.25 0.8803096599999999 0.37775088000000007 1.0000\n I I7 1.0 0.7499999999999999 0.38030966 0.12224911999999999 1.0000\n I I8 1.0 0.7499999999999999 0.11969033999999999 0.62224912 1.0000\n As As1 1.0 0.5145 0.39383698 0.25454955248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "591405fc-c740-45e8-b5bc-4018c6fc6502", "mp_id": "mp-1517276", "action_prompt": "Insert a Ba atom in the line between atoms at indices 6 and 3, and the inserted atom must be 0.98 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural KPrYSbO6\n_chemical_formula_sum \"K1 Pr1 Y1 Sb1 O6\"\n_cell_length_a 5.91217212\n_cell_length_b 5.91217212\n_cell_length_c 5.91217212\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7627668 0.23723319999999995 0.2372332 1.0000\n O O2 1.0 0.23723320000000003 0.7627668000000001 0.7627668 1.0000\n O O3 1.0 0.7627668 0.23723319999999998 0.7627668 1.0000\n O O4 1.0 0.23723320000000025 0.7627667999999995 0.2372332 1.0000\n O O5 1.0 0.7627668000000003 0.7627667999999995 0.2372332 1.0000\n O O6 1.0 0.23723320000000003 0.23723319999999998 0.7627668 1.0000\n", "output": "data_image0\n_chemical_formula_structural KPrYSbO6Ba\n_chemical_formula_sum \"K1 Pr1 Y1 Sb1 O6 Ba1\"\n_cell_length_a 5.91217212\n_cell_length_b 5.91217212\n_cell_length_c 5.91217212\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7627668 0.23723319999999995 0.2372332 1.0000\n O O2 1.0 0.23723320000000003 0.7627668000000001 0.7627668 1.0000\n O O3 1.0 0.7627668 0.23723319999999998 0.7627668 1.0000\n O O4 1.0 0.23723320000000025 0.7627667999999995 0.2372332 1.0000\n O O5 1.0 0.7627668000000003 0.7627667999999995 0.2372332 1.0000\n O O6 1.0 0.23723320000000003 0.23723319999999998 0.7627668 1.0000\n Ba Ba1 1.0 0.6765741516 0.21042584839999995 0.6765741516 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "090ee408-6dcb-4e73-bd9a-3b3190eedaba", "mp_id": "mp-1095216", "action_prompt": "Insert a Sr atom in the line between atoms at indices 6 and 11, and the inserted atom must be 3.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2As2O8\n_chemical_formula_sum \"Nd2 As2 O8\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2As2O8Sr\n_chemical_formula_sum \"Nd2 As2 O8 Sr1\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n Sr Sr1 1.0 0.1153296219199999 0.82038484312 0.5688864810799998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fea41404-e1d7-42ac-826f-88f970457e0f", "mp_id": "mp-695305", "action_prompt": "Insert a Po atom in the line between atoms at indices 22 and 53, and the inserted atom must be 7.23 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8C8S8O24F24\n_chemical_formula_sum \"Na8 C8 S8 O24 F24\"\n_cell_length_a 10.220978\n_cell_length_b 11.03350717\n_cell_length_c 11.33079768\n_cell_angle_alpha 101.24554006\n_cell_angle_beta 105.05376919\n_cell_angle_gamma 110.72370447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.268034 0.83819 0.538064 1.0000\n Na Na2 1.0 0.34549 0.367361 0.528714 1.0000\n Na Na3 1.0 0.255232 0.005486000000000004 0.321198 1.0000\n Na Na4 1.0 0.745647 0.999339 0.686785 1.0000\n Na Na5 1.0 0.652631 0.627559 0.473524 1.0000\n Na Na6 1.0 0.9271709999999999 0.9618579999999998 0.474154 1.0000\n Na Na7 1.0 0.7315499999999999 0.167532 0.46528 1.0000\n Na Na8 1.0 0.0006929999999999936 0.49960199999999994 0.501031 1.0000\n C C1 1.0 0.05500299999999994 0.849997 0.852701 1.0000\n C C2 1.0 0.105606 0.366838 0.860858 1.0000\n C C3 1.0 0.5169509999999999 0.7285599999999999 0.8416769999999999 1.0000\n C C4 1.0 0.486183 0.816952 0.182684 1.0000\n C C5 1.0 0.5138469999999998 0.1831039999999999 0.8168689999999998 1.0000\n C C6 1.0 0.482824 0.27131 0.157917 1.0000\n C C7 1.0 0.894036 0.631629 0.138027 1.0000\n C C8 1.0 0.9449709999999999 0.151179 0.146641 1.0000\n S S1 1.0 0.05599899999999997 0.287109 0.683526 1.0000\n S S2 1.0 0.023445999999999984 0.201975 0.327151 1.0000\n S S3 1.0 0.444439 0.6963499999999998 0.66324 1.0000\n S S4 1.0 0.492962 0.817151 0.34975199999999995 1.0000\n S S5 1.0 0.50882 0.18286999999999992 0.650107 1.0000\n S S6 1.0 0.554975 0.303469 0.336191 1.0000\n S S7 1.0 0.976448 0.798968 0.671816 1.0000\n S S8 1.0 0.946086 0.711925 0.31573 1.0000\n O O1 1.0 0.09780299999999996 0.87985 0.635486 1.0000\n O O2 1.0 0.03508599999999997 0.8582269999999999 0.339042 1.0000\n O O3 1.0 0.036115999999999995 0.646887 0.374926 1.0000\n O O4 1.0 0.07297899999999996 0.34950599999999993 0.37350099999999997 1.0000\n O O5 1.0 0.281113 0.6383 0.6215219999999999 1.0000\n O O6 1.0 0.196177 0.3188 0.661669 1.0000\n O O7 1.0 0.375731 0.8588110000000001 0.36467 1.0000\n O O8 1.0 0.147474 0.161478 0.353661 1.0000\n O O9 1.0 0.50891 0.8330119999999999 0.650754 1.0000\n O O10 1.0 0.5043649999999998 0.6041799999999998 0.612943 1.0000\n O O11 1.0 0.46541499999999997 0.678656 0.349588 1.0000\n O O12 1.0 0.3579629999999999 0.07985999999999994 0.5655569999999999 1.0000\n O O13 1.0 0.6464069999999998 0.919906 0.433 1.0000\n O O14 1.0 0.537081 0.32168500000000005 0.650712 1.0000\n O O15 1.0 0.49373399999999995 0.39447999999999994 0.38633699999999993 1.0000\n O O16 1.0 0.4916479999999999 0.166604 0.348531 1.0000\n O O17 1.0 0.8498709999999999 0.8377209999999999 0.643777 1.0000\n O O18 1.0 0.628627 0.143014 0.637735 1.0000\n O O19 1.0 0.807822 0.6863589999999999 0.34124199999999993 1.0000\n O O20 1.0 0.718382 0.362963 0.378443 1.0000\n O O21 1.0 0.927619 0.651586 0.626794 1.0000\n O O22 1.0 0.963661 0.350437 0.623908 1.0000\n O O23 1.0 0.9669349999999999 0.14037400000000005 0.659531 1.0000\n O O24 1.0 0.8983119999999999 0.121652 0.360839 1.0000\n F F1 1.0 0.08519599999999984 0.9826739999999998 0.9052709999999999 1.0000\n F F2 1.0 0.18290299999999987 0.8344019999999999 0.8924259999999999 1.0000\n F F3 1.0 0.020362000000000012 0.671639 0.10897999999999998 1.0000\n F F4 1.0 0.168494 0.50408 0.892857 1.0000\n F F5 1.0 0.20154799999999992 0.32773399999999997 0.9317989999999999 1.0000\n F F6 1.0 0.044766999999999973 0.22801000000000002 0.10279599999999998 1.0000\n F F7 1.0 0.4624299999999999 0.807027 0.9013339999999999 1.0000\n F F8 1.0 0.478633 0.610593 0.86967 1.0000\n F F9 1.0 0.350576 0.725434 0.09647299999999999 1.0000\n F F10 1.0 0.4076779999999999 0.21628999999999998 0.8441509999999999 1.0000\n F F11 1.0 0.5088959999999999 0.9421749999999999 0.17028899999999997 1.0000\n F F12 1.0 0.668635 0.796809 0.887567 1.0000\n F F13 1.0 0.331289 0.203278 0.11201199999999999 1.0000\n F F14 1.0 0.4909549999999999 0.05761000000000002 0.829393 1.0000\n F F15 1.0 0.592836 0.783894 0.155589 1.0000\n F F16 1.0 0.649685 0.2742959999999999 0.9035609999999997 1.0000\n F F17 1.0 0.521561 0.38954600000000006 0.130242 1.0000\n F F18 1.0 0.537563 0.19295699999999996 0.09850299999999998 1.0000\n F F19 1.0 0.9550949999999999 0.7722819999999999 0.8959619999999999 1.0000\n F F20 1.0 0.798416 0.672059 0.068647 1.0000\n F F21 1.0 0.830803 0.49462199999999995 0.10580499999999998 1.0000\n F F22 1.0 0.978994 0.326975 0.889698 1.0000\n F F23 1.0 0.8168909999999999 0.166285 0.106041 1.0000\n F F24 1.0 0.914918 0.01812399999999999 0.094947 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8C8S8O24F24Po\n_chemical_formula_sum \"Na8 C8 S8 O24 F24 Po1\"\n_cell_length_a 10.220978\n_cell_length_b 11.03350717\n_cell_length_c 11.33079768\n_cell_angle_alpha 101.24554006\n_cell_angle_beta 105.05376919\n_cell_angle_gamma 110.72370447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.268034 0.83819 0.538064 1.0000\n Na Na2 1.0 0.34549 0.367361 0.528714 1.0000\n Na Na3 1.0 0.255232 0.005486000000000004 0.321198 1.0000\n Na Na4 1.0 0.745647 0.999339 0.686785 1.0000\n Na Na5 1.0 0.652631 0.627559 0.473524 1.0000\n Na Na6 1.0 0.9271709999999999 0.9618579999999998 0.474154 1.0000\n Na Na7 1.0 0.7315499999999999 0.167532 0.46528 1.0000\n Na Na8 1.0 0.0006929999999999936 0.49960199999999994 0.501031 1.0000\n C C1 1.0 0.05500299999999994 0.849997 0.852701 1.0000\n C C2 1.0 0.105606 0.366838 0.860858 1.0000\n C C3 1.0 0.5169509999999999 0.7285599999999999 0.8416769999999999 1.0000\n C C4 1.0 0.486183 0.816952 0.182684 1.0000\n C C5 1.0 0.5138469999999998 0.1831039999999999 0.8168689999999998 1.0000\n C C6 1.0 0.482824 0.27131 0.157917 1.0000\n C C7 1.0 0.894036 0.631629 0.138027 1.0000\n C C8 1.0 0.9449709999999999 0.151179 0.146641 1.0000\n S S1 1.0 0.05599899999999997 0.287109 0.683526 1.0000\n S S2 1.0 0.023445999999999984 0.201975 0.327151 1.0000\n S S3 1.0 0.444439 0.6963499999999998 0.66324 1.0000\n S S4 1.0 0.492962 0.817151 0.34975199999999995 1.0000\n S S5 1.0 0.50882 0.18286999999999992 0.650107 1.0000\n S S6 1.0 0.554975 0.303469 0.336191 1.0000\n S S7 1.0 0.976448 0.798968 0.671816 1.0000\n S S8 1.0 0.946086 0.711925 0.31573 1.0000\n O O1 1.0 0.09780299999999996 0.87985 0.635486 1.0000\n O O2 1.0 0.03508599999999997 0.8582269999999999 0.339042 1.0000\n O O3 1.0 0.036115999999999995 0.646887 0.374926 1.0000\n O O4 1.0 0.07297899999999996 0.34950599999999993 0.37350099999999997 1.0000\n O O5 1.0 0.281113 0.6383 0.6215219999999999 1.0000\n O O6 1.0 0.196177 0.3188 0.661669 1.0000\n O O7 1.0 0.375731 0.8588110000000001 0.36467 1.0000\n O O8 1.0 0.147474 0.161478 0.353661 1.0000\n O O9 1.0 0.50891 0.8330119999999999 0.650754 1.0000\n O O10 1.0 0.5043649999999998 0.6041799999999998 0.612943 1.0000\n O O11 1.0 0.46541499999999997 0.678656 0.349588 1.0000\n O O12 1.0 0.3579629999999999 0.07985999999999994 0.5655569999999999 1.0000\n O O13 1.0 0.6464069999999998 0.919906 0.433 1.0000\n O O14 1.0 0.537081 0.32168500000000005 0.650712 1.0000\n O O15 1.0 0.49373399999999995 0.39447999999999994 0.38633699999999993 1.0000\n O O16 1.0 0.4916479999999999 0.166604 0.348531 1.0000\n O O17 1.0 0.8498709999999999 0.8377209999999999 0.643777 1.0000\n O O18 1.0 0.628627 0.143014 0.637735 1.0000\n O O19 1.0 0.807822 0.6863589999999999 0.34124199999999993 1.0000\n O O20 1.0 0.718382 0.362963 0.378443 1.0000\n O O21 1.0 0.927619 0.651586 0.626794 1.0000\n O O22 1.0 0.963661 0.350437 0.623908 1.0000\n O O23 1.0 0.9669349999999999 0.14037400000000005 0.659531 1.0000\n O O24 1.0 0.8983119999999999 0.121652 0.360839 1.0000\n F F1 1.0 0.08519599999999984 0.9826739999999998 0.9052709999999999 1.0000\n F F2 1.0 0.18290299999999987 0.8344019999999999 0.8924259999999999 1.0000\n F F3 1.0 0.020362000000000012 0.671639 0.10897999999999998 1.0000\n F F4 1.0 0.168494 0.50408 0.892857 1.0000\n F F5 1.0 0.20154799999999992 0.32773399999999997 0.9317989999999999 1.0000\n F F6 1.0 0.044766999999999973 0.22801000000000002 0.10279599999999998 1.0000\n F F7 1.0 0.4624299999999999 0.807027 0.9013339999999999 1.0000\n F F8 1.0 0.478633 0.610593 0.86967 1.0000\n F F9 1.0 0.350576 0.725434 0.09647299999999999 1.0000\n F F10 1.0 0.4076779999999999 0.21628999999999998 0.8441509999999999 1.0000\n F F11 1.0 0.5088959999999999 0.9421749999999999 0.17028899999999997 1.0000\n F F12 1.0 0.668635 0.796809 0.887567 1.0000\n F F13 1.0 0.331289 0.203278 0.11201199999999999 1.0000\n F F14 1.0 0.4909549999999999 0.05761000000000002 0.829393 1.0000\n F F15 1.0 0.592836 0.783894 0.155589 1.0000\n F F16 1.0 0.649685 0.2742959999999999 0.9035609999999997 1.0000\n F F17 1.0 0.521561 0.38954600000000006 0.130242 1.0000\n F F18 1.0 0.537563 0.19295699999999996 0.09850299999999998 1.0000\n F F19 1.0 0.9550949999999999 0.7722819999999999 0.8959619999999999 1.0000\n F F20 1.0 0.798416 0.672059 0.068647 1.0000\n F F21 1.0 0.830803 0.49462199999999995 0.10580499999999998 1.0000\n F F22 1.0 0.978994 0.326975 0.889698 1.0000\n F F23 1.0 0.8168909999999999 0.166285 0.106041 1.0000\n F F24 1.0 0.914918 0.01812399999999999 0.094947 1.0000\n Po Po1 1.0 0.23110319999999995 0.34220159999999994 0.2166 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "494cda70-9938-4f66-b656-6bac6d563ec8", "mp_id": "mp-850204", "action_prompt": "Insert a Ba atom in the line between atoms at indices 1 and 5, and the inserted atom must be 2.84 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Co2O2F5\n_chemical_formula_sum \"Li5 Co2 O2 F5\"\n_cell_length_a 14.62900426\n_cell_length_b 14.629004259999999\n_cell_length_c 14.629004259999999\n_cell_angle_alpha 168.43291069000003\n_cell_angle_beta 168.43291069\n_cell_angle_gamma 16.386357589999985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.63879 0.63879 0.0 1.0000\n Li Li2 1.0 0.3612099999999999 0.3612099999999998 0.0 1.0000\n Li Li3 1.0 0.931225 0.9312249999999996 0.0 1.0000\n Li Li4 1.0 0.5 0.4999999999999999 0.0 1.0000\n Li Li5 1.0 0.068775 0.068775 0.0 1.0000\n Co Co1 1.0 0.21868499999999996 0.218685 0.0 1.0000\n Co Co2 1.0 0.781315 0.781315 0.0 1.0000\n O O1 1.0 0.710251 0.710251 0.0 1.0000\n O O2 1.0 0.28974900000000003 0.289749 0.0 1.0000\n F F1 1.0 0.13842200000000002 0.138422 0.0 1.0000\n F F2 1.0 0.861578 0.861578 0.0 1.0000\n F F3 1.0 0.43106600000000017 0.43106599999999984 0.0 1.0000\n F F4 1.0 0.0 0.0 0.0 1.0000\n F F5 1.0 0.5689339999999999 0.568934 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Co2O2F5Ba\n_chemical_formula_sum \"Li5 Co2 O2 F5 Ba1\"\n_cell_length_a 14.62900426\n_cell_length_b 14.629004259999999\n_cell_length_c 14.629004259999999\n_cell_angle_alpha 168.43291069000003\n_cell_angle_beta 168.43291069\n_cell_angle_gamma 16.386357589999985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.63879 0.63879 0.0 1.0000\n Li Li2 1.0 0.3612099999999999 0.3612099999999998 0.0 1.0000\n Li Li3 1.0 0.931225 0.9312249999999996 0.0 1.0000\n Li Li4 1.0 0.5 0.4999999999999999 0.0 1.0000\n Li Li5 1.0 0.068775 0.068775 0.0 1.0000\n Co Co1 1.0 0.21868499999999996 0.218685 0.0 1.0000\n Co Co2 1.0 0.781315 0.781315 0.0 1.0000\n O O1 1.0 0.710251 0.710251 0.0 1.0000\n O O2 1.0 0.28974900000000003 0.289749 0.0 1.0000\n F F1 1.0 0.13842200000000002 0.138422 0.0 1.0000\n F F2 1.0 0.861578 0.861578 0.0 1.0000\n F F3 1.0 0.43106600000000017 0.43106599999999984 0.0 1.0000\n F F4 1.0 0.0 0.0 0.0 1.0000\n F F5 1.0 0.5689339999999999 0.568934 0.0 1.0000\n Ba Ba1 1.0 0.26329532499999997 0.2632953249999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4976f9fb-4f98-4937-a002-5487dffdef85", "mp_id": "mp-998613", "action_prompt": "Insert a Al atom in the line between atoms at indices 7 and 8, and the inserted atom must be 0.42 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ge2Cl6\n_chemical_formula_sum \"K2 Ge2 Cl6\"\n_cell_length_a 7.53183696\n_cell_length_b 7.53183688\n_cell_length_c 7.53183649\n_cell_angle_alpha 61.68388527\n_cell_angle_beta 61.68387771\n_cell_angle_gamma 61.68388726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.27708038999999995 0.2770803900000001 0.27708039 1.0000\n K K2 1.0 0.7770803899999997 0.77708039 0.77708039 1.0000\n Ge Ge1 1.0 0.99111077 0.9911107700000001 0.99111077 1.0000\n Ge Ge2 1.0 0.49111076999999986 0.49111076999999986 0.49111077 1.0000\n Cl Cl1 1.0 0.19758655999999997 0.87603436 0.6866879100000001 1.0000\n Cl Cl2 1.0 0.8760343599999996 0.6866879100000001 0.19758656 1.0000\n Cl Cl3 1.0 0.68668791 0.19758656000000002 0.87603436 1.0000\n Cl Cl4 1.0 0.18668791000000004 0.37603435999999996 0.6975865600000001 1.0000\n Cl Cl5 1.0 0.69758656 0.18668791 0.37603436 1.0000\n Cl Cl6 1.0 0.37603436 0.69758656 0.18668791 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ge2Cl6Al\n_chemical_formula_sum \"K2 Ge2 Cl6 Al1\"\n_cell_length_a 7.53183696\n_cell_length_b 7.53183688\n_cell_length_c 7.53183649\n_cell_angle_alpha 61.68388527\n_cell_angle_beta 61.68387771\n_cell_angle_gamma 61.68388726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.27708038999999995 0.2770803900000001 0.27708039 1.0000\n K K2 1.0 0.7770803899999997 0.77708039 0.77708039 1.0000\n Ge Ge1 1.0 0.99111077 0.9911107700000001 0.99111077 1.0000\n Ge Ge2 1.0 0.49111076999999986 0.49111076999999986 0.49111077 1.0000\n Cl Cl1 1.0 0.19758655999999997 0.87603436 0.6866879100000001 1.0000\n Cl Cl2 1.0 0.8760343599999996 0.6866879100000001 0.19758656 1.0000\n Cl Cl3 1.0 0.68668791 0.19758656000000002 0.87603436 1.0000\n Cl Cl4 1.0 0.18668791000000004 0.37603435999999996 0.6975865600000001 1.0000\n Cl Cl5 1.0 0.69758656 0.18668791 0.37603436 1.0000\n Cl Cl6 1.0 0.37603436 0.69758656 0.18668791 1.0000\n Al Al1 1.0 0.24952844395 0.35274474664999994 0.6580356394000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da1914ba-02a9-4924-8d00-dbbc06fbe7ca", "mp_id": "mp-1039951", "action_prompt": "Insert a In atom in the line between atoms at indices 10 and 1, and the inserted atom must be 5.09 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbCeMg30O32\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O32\"\n_cell_length_a 8.696206\n_cell_length_b 8.696206\n_cell_length_c 8.784495\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.262068 0.256316 1.0000\n Mg Mg8 1.0 0.0 0.262068 0.743684 1.0000\n Mg Mg9 1.0 0.0 0.737932 0.256316 1.0000\n Mg Mg10 1.0 0.0 0.737932 0.743684 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.251336 0.251481 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.251336 0.748519 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.748664 0.251481 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.748664 0.748519 1.0000\n Mg Mg15 1.0 0.262068 0.0 0.256316 1.0000\n Mg Mg16 1.0 0.262068 0.0 0.743684 1.0000\n Mg Mg17 1.0 0.251336 0.4999999999999999 0.251481 1.0000\n Mg Mg18 1.0 0.251336 0.4999999999999999 0.748519 1.0000\n Mg Mg19 1.0 0.737932 0.0 0.256316 1.0000\n Mg Mg20 1.0 0.737932 0.0 0.743684 1.0000\n Mg Mg21 1.0 0.748664 0.4999999999999999 0.251481 1.0000\n Mg Mg22 1.0 0.748664 0.4999999999999999 0.748519 1.0000\n Mg Mg23 1.0 0.257789 0.257789 0.0 1.0000\n Mg Mg24 1.0 0.253961 0.253961 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.257789 0.7422109999999997 0.0 1.0000\n Mg Mg26 1.0 0.253961 0.746039 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.7422109999999997 0.257789 0.0 1.0000\n Mg Mg28 1.0 0.746039 0.253961 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.7422109999999997 0.7422109999999997 0.0 1.0000\n Mg Mg30 1.0 0.746039 0.746039 0.4999999999999999 1.0000\n O O1 1.0 0.26783 0.0 0.0 1.0000\n O O2 1.0 0.279972 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.253693 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.255916 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.7321699999999998 0.0 0.0 1.0000\n O O6 1.0 0.720028 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.746307 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.744084 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24905599999999997 0.24905599999999997 0.249712 1.0000\n O O10 1.0 0.24905599999999997 0.24905599999999997 0.750288 1.0000\n O O11 1.0 0.24905599999999997 0.750944 0.249712 1.0000\n O O12 1.0 0.24905599999999997 0.750944 0.750288 1.0000\n O O13 1.0 0.750944 0.24905599999999997 0.249712 1.0000\n O O14 1.0 0.750944 0.24905599999999997 0.750288 1.0000\n O O15 1.0 0.750944 0.750944 0.249712 1.0000\n O O16 1.0 0.750944 0.750944 0.750288 1.0000\n O O17 1.0 0.0 0.0 0.23836199999999996 1.0000\n O O18 1.0 0.0 0.0 0.761638 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.246161 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.753839 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.246161 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.753839 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24831500000000004 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751685 1.0000\n O O25 1.0 0.0 0.26783 0.0 1.0000\n O O26 1.0 0.0 0.279972 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.7321699999999998 0.0 1.0000\n O O28 1.0 0.0 0.720028 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.253693 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.255916 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.746307 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.744084 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbCeMg30O32In\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O32 In1\"\n_cell_length_a 8.696206\n_cell_length_b 8.696206\n_cell_length_c 8.784495\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.262068 0.256316 1.0000\n Mg Mg8 1.0 0.0 0.262068 0.743684 1.0000\n Mg Mg9 1.0 0.0 0.737932 0.256316 1.0000\n Mg Mg10 1.0 0.0 0.737932 0.743684 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.251336 0.251481 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.251336 0.748519 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.748664 0.251481 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.748664 0.748519 1.0000\n Mg Mg15 1.0 0.262068 0.0 0.256316 1.0000\n Mg Mg16 1.0 0.262068 0.0 0.743684 1.0000\n Mg Mg17 1.0 0.251336 0.4999999999999999 0.251481 1.0000\n Mg Mg18 1.0 0.251336 0.4999999999999999 0.748519 1.0000\n Mg Mg19 1.0 0.737932 0.0 0.256316 1.0000\n Mg Mg20 1.0 0.737932 0.0 0.743684 1.0000\n Mg Mg21 1.0 0.748664 0.4999999999999999 0.251481 1.0000\n Mg Mg22 1.0 0.748664 0.4999999999999999 0.748519 1.0000\n Mg Mg23 1.0 0.257789 0.257789 0.0 1.0000\n Mg Mg24 1.0 0.253961 0.253961 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.257789 0.7422109999999997 0.0 1.0000\n Mg Mg26 1.0 0.253961 0.746039 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.7422109999999997 0.257789 0.0 1.0000\n Mg Mg28 1.0 0.746039 0.253961 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.7422109999999997 0.7422109999999997 0.0 1.0000\n Mg Mg30 1.0 0.746039 0.746039 0.4999999999999999 1.0000\n O O1 1.0 0.26783 0.0 0.0 1.0000\n O O2 1.0 0.279972 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.253693 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.255916 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.7321699999999998 0.0 0.0 1.0000\n O O6 1.0 0.720028 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.746307 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.744084 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24905599999999997 0.24905599999999997 0.249712 1.0000\n O O10 1.0 0.24905599999999997 0.24905599999999997 0.750288 1.0000\n O O11 1.0 0.24905599999999997 0.750944 0.249712 1.0000\n O O12 1.0 0.24905599999999997 0.750944 0.750288 1.0000\n O O13 1.0 0.750944 0.24905599999999997 0.249712 1.0000\n O O14 1.0 0.750944 0.24905599999999997 0.750288 1.0000\n O O15 1.0 0.750944 0.750944 0.249712 1.0000\n O O16 1.0 0.750944 0.750944 0.750288 1.0000\n O O17 1.0 0.0 0.0 0.23836199999999996 1.0000\n O O18 1.0 0.0 0.0 0.761638 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.246161 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.753839 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.246161 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.753839 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24831500000000004 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751685 1.0000\n O O25 1.0 0.0 0.26783 0.0 1.0000\n O O26 1.0 0.0 0.279972 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.7321699999999998 0.0 1.0000\n O O28 1.0 0.0 0.720028 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.253693 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.255916 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.746307 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.744084 0.4999999999999999 1.0000\n In In1 1.0 0.0 0.18595886400000003 0.064591632 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddbb8923-acaf-4a96-a066-8dce4f177193", "mp_id": "mp-1192809", "action_prompt": "Insert a Hs atom in the line between atoms at indices 7 and 4, and the inserted atom must be 2.40 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4N12O12\n_chemical_formula_sum \"Ag4 N12 O12\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4N12O12Hs\n_chemical_formula_sum \"Ag4 N12 O12 Hs1\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n Hs Hs1 1.0 0.30099999999999993 0.247423684 0.684699 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e1d749d-2a74-4aaf-94ff-905b2b2856a3", "mp_id": "mp-757738", "action_prompt": "Insert a W atom in the line between atoms at indices 35 and 0, and the inserted atom must be 0.64 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe19Co5O32\n_chemical_formula_sum \"Fe19 Co5 O32\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe19Co5O32W\n_chemical_formula_sum \"Fe19 Co5 O32 W1\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n W W1 1.0 0.34743108899999997 0.39781261600000006 0.30719970700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cad1ce85-bfeb-4b20-8400-7614b09ff266", "mp_id": "mp-726253", "action_prompt": "Insert a C atom in the line between atoms at indices 8 and 5, and the inserted atom must be 3.75 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbLi3S2O9\n_chemical_formula_sum \"Rb1 Li3 S2 O9\"\n_cell_length_a 5.101571\n_cell_length_b 5.4161261099999995\n_cell_length_c 8.52957509\n_cell_angle_alpha 105.94489701\n_cell_angle_beta 89.59822111\n_cell_angle_gamma 91.66368745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9764370000000001 0.037017 0.037647 1.0000\n Li Li1 1.0 0.491967 0.18917 0.3736089999999999 1.0000\n Li Li2 1.0 0.988196 0.565402 0.370555 1.0000\n Li Li3 1.0 0.522084 0.401401 0.772968 1.0000\n S S1 1.0 0.995383 0.16973300000000005 0.569561 1.0000\n S S2 1.0 0.49168600000000007 0.5833560000000001 0.161332 1.0000\n O O1 1.0 0.10976600000000002 0.247801 0.422313 1.0000\n O O2 1.0 0.006179999999999997 0.8845200000000001 0.53596 1.0000\n O O3 1.0 0.20889 0.658458 0.761912 1.0000\n O O4 1.0 0.705157 0.243913 0.579755 1.0000\n O O5 1.0 0.627929 0.473402 0.28065 1.0000\n O O6 1.0 0.587691 0.4485680000000001 0.9942609999999998 1.0000\n O O7 1.0 0.203898 0.5399 0.170381 1.0000\n O O8 1.0 0.553581 0.864281 0.196294 1.0000\n O O9 1.0 0.428757 0.769179 0.748003 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbLi3S2O9C\n_chemical_formula_sum \"Rb1 Li3 S2 O9 C1\"\n_cell_length_a 5.101571\n_cell_length_b 5.4161261099999995\n_cell_length_c 8.52957509\n_cell_angle_alpha 105.94489701\n_cell_angle_beta 89.59822111\n_cell_angle_gamma 91.66368745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9764370000000001 0.037017 0.037647 1.0000\n Li Li1 1.0 0.491967 0.18917 0.3736089999999999 1.0000\n Li Li2 1.0 0.988196 0.565402 0.370555 1.0000\n Li Li3 1.0 0.522084 0.401401 0.772968 1.0000\n S S1 1.0 0.995383 0.16973300000000005 0.569561 1.0000\n S S2 1.0 0.49168600000000007 0.5833560000000001 0.161332 1.0000\n O O1 1.0 0.10976600000000002 0.247801 0.422313 1.0000\n O O2 1.0 0.006179999999999997 0.8845200000000001 0.53596 1.0000\n O O3 1.0 0.20889 0.658458 0.761912 1.0000\n O O4 1.0 0.705157 0.243913 0.579755 1.0000\n O O5 1.0 0.627929 0.473402 0.28065 1.0000\n O O6 1.0 0.587691 0.4485680000000001 0.9942609999999998 1.0000\n O O7 1.0 0.203898 0.5399 0.170381 1.0000\n O O8 1.0 0.553581 0.864281 0.196294 1.0000\n O O9 1.0 0.428757 0.769179 0.748003 1.0000\n C C1 1.0 0.4122203240000001 0.604459662 0.33009498 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20600ed2-1be4-40c8-969b-c61e23cb2d49", "mp_id": "mp-684504", "action_prompt": "Insert a Ba atom in the line between atoms at indices 53 and 52, and the inserted atom must be 3.53 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi8P12O48\n_chemical_formula_sum \"Li12 Bi8 P12 O48\"\n_cell_length_a 9.233426\n_cell_length_b 9.224183\n_cell_length_c 16.03576682\n_cell_angle_alpha 56.32682854\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23509400000000003 0.39571899999999993 0.819921 1.0000\n Li Li2 1.0 0.26582300000000003 0.005980999999999994 0.183004 1.0000\n Li Li3 1.0 0.09513 0.23135200000000006 0.713037 1.0000\n Li Li4 1.0 0.764906 0.604281 0.180079 1.0000\n Li Li5 1.0 0.23417700000000002 0.0059809999999998744 0.6830040000000001 1.0000\n Li Li6 1.0 0.734177 0.9940190000000002 0.816996 1.0000\n Li Li7 1.0 0.765823 0.994019 0.316996 1.0000\n Li Li8 1.0 0.735094 0.604281 0.680079 1.0000\n Li Li9 1.0 0.40487 0.23135200000000006 0.213037 1.0000\n Li Li10 1.0 0.26490600000000003 0.395719 0.31992100000000007 1.0000\n Li Li11 1.0 0.9048700000000001 0.768648 0.286963 1.0000\n Li Li12 1.0 0.59513 0.7686479999999998 0.7869630000000001 1.0000\n Bi Bi1 1.0 0.94596 0.16182100000000002 0.096951 1.0000\n Bi Bi2 1.0 0.55404 0.16182100000000002 0.596951 1.0000\n Bi Bi3 1.0 0.4459600000000001 0.8381789999999999 0.403049 1.0000\n Bi Bi4 1.0 0.05404 0.838179 0.903049 1.0000\n Bi Bi5 1.0 0.558706 0.34470599999999996 0.8960230000000001 1.0000\n Bi Bi6 1.0 0.058706 0.655294 0.603977 1.0000\n Bi Bi7 1.0 0.941294 0.344706 0.396023 1.0000\n Bi Bi8 1.0 0.4412940000000001 0.655294 0.103977 1.0000\n P P1 1.0 0.740853 0.5790580000000001 0.991351 1.0000\n P P2 1.0 0.759147 0.5790579999999999 0.49135100000000004 1.0000\n P P3 1.0 0.585178 0.26501 0.336258 1.0000\n P P4 1.0 0.085178 0.73499 0.163742 1.0000\n P P5 1.0 0.259147 0.420942 0.008649 1.0000\n P P6 1.0 0.9148220000000001 0.2650099999999999 0.8362580000000001 1.0000\n P P7 1.0 0.24085299999999998 0.42094200000000004 0.508649 1.0000\n P P8 1.0 0.108145 0.05831999999999999 0.339125 1.0000\n P P9 1.0 0.608145 0.9416800000000001 0.160875 1.0000\n P P10 1.0 0.391855 0.05831999999999999 0.839125 1.0000\n P P11 1.0 0.8918550000000001 0.9416800000000001 0.660875 1.0000\n P P12 1.0 0.414822 0.73499 0.663742 1.0000\n O O1 1.0 0.524554 0.04459899999999999 0.783983 1.0000\n O O2 1.0 0.833594 0.588917 0.575262 1.0000\n O O3 1.0 0.7279760000000001 0.369758 0.29901 1.0000\n O O4 1.0 0.975446 0.04459900000000004 0.283983 1.0000\n O O5 1.0 0.651184 0.42785299999999993 0.540758 1.0000\n O O6 1.0 0.04499800000000001 0.3800149999999999 0.767936 1.0000\n O O7 1.0 0.3488160000000001 0.572147 0.459242 1.0000\n O O8 1.0 0.394301 0.23403199999999982 0.8320230000000001 1.0000\n O O9 1.0 0.605699 0.765968 0.167977 1.0000\n O O10 1.0 0.128228 0.433797 0.576158 1.0000\n O O11 1.0 0.848816 0.42785299999999993 0.040758 1.0000\n O O12 1.0 0.544998 0.619985 0.732064 1.0000\n O O13 1.0 0.151184 0.5721470000000001 0.959242 1.0000\n O O14 1.0 0.447432 0.7999850000000001 0.554479 1.0000\n O O15 1.0 0.024554 0.955401 0.716017 1.0000\n O O16 1.0 0.407889 0.8914510000000001 0.676178 1.0000\n O O17 1.0 0.9474320000000002 0.20001500000000008 0.945521 1.0000\n O O18 1.0 0.666406 0.588917 0.075262 1.0000\n O O19 1.0 0.8894770000000001 0.09758499999999998 0.549775 1.0000\n O O20 1.0 0.253409 0.053705000000000024 0.290175 1.0000\n O O21 1.0 0.272024 0.630242 0.70099 1.0000\n O O22 1.0 0.166406 0.411083 0.424738 1.0000\n O O23 1.0 0.819484 0.758146 0.920868 1.0000\n O O24 1.0 0.33359400000000006 0.411083 0.924738 1.0000\n O O25 1.0 0.8943010000000001 0.765968 0.667977 1.0000\n O O26 1.0 0.24659100000000003 0.053704999999999975 0.790175 1.0000\n O O27 1.0 0.38947700000000013 0.9024149999999997 0.950225 1.0000\n O O28 1.0 0.746591 0.9462949999999998 0.709825 1.0000\n O O29 1.0 0.772024 0.369758 0.79901 1.0000\n O O30 1.0 0.47544600000000004 0.9554009999999997 0.216017 1.0000\n O O31 1.0 0.052568 0.799985 0.054479 1.0000\n O O32 1.0 0.871772 0.5662029999999999 0.4238420000000001 1.0000\n O O33 1.0 0.371772 0.433797 0.076158 1.0000\n O O34 1.0 0.31948400000000005 0.24185399999999999 0.579132 1.0000\n O O35 1.0 0.227976 0.630242 0.20099 1.0000\n O O36 1.0 0.907889 0.10854900000000006 0.823822 1.0000\n O O37 1.0 0.10569900000000003 0.23403199999999993 0.332023 1.0000\n O O38 1.0 0.610523 0.097585 0.049775 1.0000\n O O39 1.0 0.4550020000000001 0.380015 0.267936 1.0000\n O O40 1.0 0.092111 0.891451 0.176178 1.0000\n O O41 1.0 0.628228 0.566203 0.923842 1.0000\n O O42 1.0 0.7534090000000001 0.9462949999999999 0.209825 1.0000\n O O43 1.0 0.592111 0.10854900000000002 0.323822 1.0000\n O O44 1.0 0.955002 0.619985 0.23206400000000002 1.0000\n O O45 1.0 0.180516 0.24185400000000007 0.079132 1.0000\n O O46 1.0 0.552568 0.20001500000000003 0.445521 1.0000\n O O47 1.0 0.680516 0.758146 0.420868 1.0000\n O O48 1.0 0.11052300000000001 0.902415 0.45022500000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi8P12O48Ba\n_chemical_formula_sum \"Li12 Bi8 P12 O48 Ba1\"\n_cell_length_a 9.233426\n_cell_length_b 9.224183\n_cell_length_c 16.03576682\n_cell_angle_alpha 56.32682854\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23509400000000003 0.39571899999999993 0.819921 1.0000\n Li Li2 1.0 0.26582300000000003 0.005980999999999994 0.183004 1.0000\n Li Li3 1.0 0.09513 0.23135200000000006 0.713037 1.0000\n Li Li4 1.0 0.764906 0.604281 0.180079 1.0000\n Li Li5 1.0 0.23417700000000002 0.0059809999999998744 0.6830040000000001 1.0000\n Li Li6 1.0 0.734177 0.9940190000000002 0.816996 1.0000\n Li Li7 1.0 0.765823 0.994019 0.316996 1.0000\n Li Li8 1.0 0.735094 0.604281 0.680079 1.0000\n Li Li9 1.0 0.40487 0.23135200000000006 0.213037 1.0000\n Li Li10 1.0 0.26490600000000003 0.395719 0.31992100000000007 1.0000\n Li Li11 1.0 0.9048700000000001 0.768648 0.286963 1.0000\n Li Li12 1.0 0.59513 0.7686479999999998 0.7869630000000001 1.0000\n Bi Bi1 1.0 0.94596 0.16182100000000002 0.096951 1.0000\n Bi Bi2 1.0 0.55404 0.16182100000000002 0.596951 1.0000\n Bi Bi3 1.0 0.4459600000000001 0.8381789999999999 0.403049 1.0000\n Bi Bi4 1.0 0.05404 0.838179 0.903049 1.0000\n Bi Bi5 1.0 0.558706 0.34470599999999996 0.8960230000000001 1.0000\n Bi Bi6 1.0 0.058706 0.655294 0.603977 1.0000\n Bi Bi7 1.0 0.941294 0.344706 0.396023 1.0000\n Bi Bi8 1.0 0.4412940000000001 0.655294 0.103977 1.0000\n P P1 1.0 0.740853 0.5790580000000001 0.991351 1.0000\n P P2 1.0 0.759147 0.5790579999999999 0.49135100000000004 1.0000\n P P3 1.0 0.585178 0.26501 0.336258 1.0000\n P P4 1.0 0.085178 0.73499 0.163742 1.0000\n P P5 1.0 0.259147 0.420942 0.008649 1.0000\n P P6 1.0 0.9148220000000001 0.2650099999999999 0.8362580000000001 1.0000\n P P7 1.0 0.24085299999999998 0.42094200000000004 0.508649 1.0000\n P P8 1.0 0.108145 0.05831999999999999 0.339125 1.0000\n P P9 1.0 0.608145 0.9416800000000001 0.160875 1.0000\n P P10 1.0 0.391855 0.05831999999999999 0.839125 1.0000\n P P11 1.0 0.8918550000000001 0.9416800000000001 0.660875 1.0000\n P P12 1.0 0.414822 0.73499 0.663742 1.0000\n O O1 1.0 0.524554 0.04459899999999999 0.783983 1.0000\n O O2 1.0 0.833594 0.588917 0.575262 1.0000\n O O3 1.0 0.7279760000000001 0.369758 0.29901 1.0000\n O O4 1.0 0.975446 0.04459900000000004 0.283983 1.0000\n O O5 1.0 0.651184 0.42785299999999993 0.540758 1.0000\n O O6 1.0 0.04499800000000001 0.3800149999999999 0.767936 1.0000\n O O7 1.0 0.3488160000000001 0.572147 0.459242 1.0000\n O O8 1.0 0.394301 0.23403199999999982 0.8320230000000001 1.0000\n O O9 1.0 0.605699 0.765968 0.167977 1.0000\n O O10 1.0 0.128228 0.433797 0.576158 1.0000\n O O11 1.0 0.848816 0.42785299999999993 0.040758 1.0000\n O O12 1.0 0.544998 0.619985 0.732064 1.0000\n O O13 1.0 0.151184 0.5721470000000001 0.959242 1.0000\n O O14 1.0 0.447432 0.7999850000000001 0.554479 1.0000\n O O15 1.0 0.024554 0.955401 0.716017 1.0000\n O O16 1.0 0.407889 0.8914510000000001 0.676178 1.0000\n O O17 1.0 0.9474320000000002 0.20001500000000008 0.945521 1.0000\n O O18 1.0 0.666406 0.588917 0.075262 1.0000\n O O19 1.0 0.8894770000000001 0.09758499999999998 0.549775 1.0000\n O O20 1.0 0.253409 0.053705000000000024 0.290175 1.0000\n O O21 1.0 0.272024 0.630242 0.70099 1.0000\n O O22 1.0 0.166406 0.411083 0.424738 1.0000\n O O23 1.0 0.819484 0.758146 0.920868 1.0000\n O O24 1.0 0.33359400000000006 0.411083 0.924738 1.0000\n O O25 1.0 0.8943010000000001 0.765968 0.667977 1.0000\n O O26 1.0 0.24659100000000003 0.053704999999999975 0.790175 1.0000\n O O27 1.0 0.38947700000000013 0.9024149999999997 0.950225 1.0000\n O O28 1.0 0.746591 0.9462949999999998 0.709825 1.0000\n O O29 1.0 0.772024 0.369758 0.79901 1.0000\n O O30 1.0 0.47544600000000004 0.9554009999999997 0.216017 1.0000\n O O31 1.0 0.052568 0.799985 0.054479 1.0000\n O O32 1.0 0.871772 0.5662029999999999 0.4238420000000001 1.0000\n O O33 1.0 0.371772 0.433797 0.076158 1.0000\n O O34 1.0 0.31948400000000005 0.24185399999999999 0.579132 1.0000\n O O35 1.0 0.227976 0.630242 0.20099 1.0000\n O O36 1.0 0.907889 0.10854900000000006 0.823822 1.0000\n O O37 1.0 0.10569900000000003 0.23403199999999993 0.332023 1.0000\n O O38 1.0 0.610523 0.097585 0.049775 1.0000\n O O39 1.0 0.4550020000000001 0.380015 0.267936 1.0000\n O O40 1.0 0.092111 0.891451 0.176178 1.0000\n O O41 1.0 0.628228 0.566203 0.923842 1.0000\n O O42 1.0 0.7534090000000001 0.9462949999999999 0.209825 1.0000\n O O43 1.0 0.592111 0.10854900000000002 0.323822 1.0000\n O O44 1.0 0.955002 0.619985 0.23206400000000002 1.0000\n O O45 1.0 0.180516 0.24185400000000007 0.079132 1.0000\n O O46 1.0 0.552568 0.20001500000000003 0.445521 1.0000\n O O47 1.0 0.680516 0.758146 0.420868 1.0000\n O O48 1.0 0.11052300000000001 0.902415 0.45022500000000004 1.0000\n Ba Ba1 1.0 0.2297768 0.5425784000000001 0.5904891999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16212aeb-10cc-429c-a2f5-9fe7d0d7479b", "mp_id": "mp-1034797", "action_prompt": "Insert a Ne atom in the line between atoms at indices 22 and 3, and the inserted atom must be 3.05 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbNaMg14O15\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbNaMg14O15Ne\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15 Ne1\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n Ne Ne1 1.0 0.13449999999999995 0.06691832300000002 0.40518978799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91882a61-f196-40f4-b871-bd55007416c6", "mp_id": "mp-1229194", "action_prompt": "Insert a Yb atom in the line between atoms at indices 30 and 31, and the inserted atom must be 1.06 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag2Au2I8O24\n_chemical_formula_sum \"Ag2 Au2 I8 O24\"\n_cell_length_a 5.843613\n_cell_length_b 8.120017\n_cell_length_c 13.08254631\n_cell_angle_alpha 72.73543432\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.864254 0.031831000000000075 0.969212 1.0000\n Ag Ag2 1.0 0.135746 0.031831000000000075 0.4692119999999999 1.0000\n Au Au1 1.0 0.751092 0.499561 0.000892 1.0000\n Au Au2 1.0 0.248908 0.499561 0.500892 1.0000\n I I1 1.0 0.43169900000000005 0.31332 0.841527 1.0000\n I I2 1.0 0.933017 0.6899980000000001 0.657843 1.0000\n I I3 1.0 0.066983 0.689998 0.157843 1.0000\n I I4 1.0 0.568301 0.31332 0.341527 1.0000\n I I5 1.0 0.116307 0.197534 0.17131899999999997 1.0000\n I I6 1.0 0.606529 0.801048 0.329023 1.0000\n I I7 1.0 0.39347099999999996 0.801048 0.829023 1.0000\n I I8 1.0 0.883693 0.19753400000000002 0.671319 1.0000\n O O1 1.0 0.707977 0.42597300000000005 0.866913 1.0000\n O O2 1.0 0.205324 0.569746 0.635773 1.0000\n O O3 1.0 0.794676 0.569746 0.135773 1.0000\n O O4 1.0 0.292023 0.425973 0.366913 1.0000\n O O5 1.0 0.592713 0.12160600000000006 0.824379 1.0000\n O O6 1.0 0.08797 0.880747 0.67395 1.0000\n O O7 1.0 0.91203 0.880747 0.17394999999999997 1.0000\n O O8 1.0 0.407287 0.12160599999999999 0.324379 1.0000\n O O9 1.0 0.931222 0.16951300000000002 0.288642 1.0000\n O O10 1.0 0.422781 0.826822 0.213214 1.0000\n O O11 1.0 0.577219 0.826822 0.713214 1.0000\n O O12 1.0 0.068778 0.16951300000000005 0.7886419999999998 1.0000\n O O13 1.0 0.24814199999999997 0.40989400000000004 0.147506 1.0000\n O O14 1.0 0.744931 0.5899750000000001 0.351729 1.0000\n O O15 1.0 0.255069 0.5899750000000001 0.8517289999999997 1.0000\n O O16 1.0 0.751858 0.4098939999999999 0.647506 1.0000\n O O17 1.0 0.339509 0.21356200000000009 0.9766779999999999 1.0000\n O O18 1.0 0.8567880000000001 0.792835 0.51927 1.0000\n O O19 1.0 0.143212 0.792835 0.01927 1.0000\n O O20 1.0 0.660491 0.21356200000000003 0.4766779999999999 1.0000\n O O21 1.0 0.873153 0.256478 0.06715999999999998 1.0000\n O O22 1.0 0.369544 0.742078 0.43482799999999994 1.0000\n O O23 1.0 0.630456 0.7420780000000002 0.9348279999999998 1.0000\n O O24 1.0 0.126847 0.25647800000000004 0.56716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag2Au2I8O24Yb\n_chemical_formula_sum \"Ag2 Au2 I8 O24 Yb1\"\n_cell_length_a 5.843613\n_cell_length_b 8.120017\n_cell_length_c 13.08254631\n_cell_angle_alpha 72.73543432\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.864254 0.031831000000000075 0.969212 1.0000\n Ag Ag2 1.0 0.135746 0.031831000000000075 0.4692119999999999 1.0000\n Au Au1 1.0 0.751092 0.499561 0.000892 1.0000\n Au Au2 1.0 0.248908 0.499561 0.500892 1.0000\n I I1 1.0 0.43169900000000005 0.31332 0.841527 1.0000\n I I2 1.0 0.933017 0.6899980000000001 0.657843 1.0000\n I I3 1.0 0.066983 0.689998 0.157843 1.0000\n I I4 1.0 0.568301 0.31332 0.341527 1.0000\n I I5 1.0 0.116307 0.197534 0.17131899999999997 1.0000\n I I6 1.0 0.606529 0.801048 0.329023 1.0000\n I I7 1.0 0.39347099999999996 0.801048 0.829023 1.0000\n I I8 1.0 0.883693 0.19753400000000002 0.671319 1.0000\n O O1 1.0 0.707977 0.42597300000000005 0.866913 1.0000\n O O2 1.0 0.205324 0.569746 0.635773 1.0000\n O O3 1.0 0.794676 0.569746 0.135773 1.0000\n O O4 1.0 0.292023 0.425973 0.366913 1.0000\n O O5 1.0 0.592713 0.12160600000000006 0.824379 1.0000\n O O6 1.0 0.08797 0.880747 0.67395 1.0000\n O O7 1.0 0.91203 0.880747 0.17394999999999997 1.0000\n O O8 1.0 0.407287 0.12160599999999999 0.324379 1.0000\n O O9 1.0 0.931222 0.16951300000000002 0.288642 1.0000\n O O10 1.0 0.422781 0.826822 0.213214 1.0000\n O O11 1.0 0.577219 0.826822 0.713214 1.0000\n O O12 1.0 0.068778 0.16951300000000005 0.7886419999999998 1.0000\n O O13 1.0 0.24814199999999997 0.40989400000000004 0.147506 1.0000\n O O14 1.0 0.744931 0.5899750000000001 0.351729 1.0000\n O O15 1.0 0.255069 0.5899750000000001 0.8517289999999997 1.0000\n O O16 1.0 0.751858 0.4098939999999999 0.647506 1.0000\n O O17 1.0 0.339509 0.21356200000000009 0.9766779999999999 1.0000\n O O18 1.0 0.8567880000000001 0.792835 0.51927 1.0000\n O O19 1.0 0.143212 0.792835 0.01927 1.0000\n O O20 1.0 0.660491 0.21356200000000003 0.4766779999999999 1.0000\n O O21 1.0 0.873153 0.256478 0.06715999999999998 1.0000\n O O22 1.0 0.369544 0.742078 0.43482799999999994 1.0000\n O O23 1.0 0.630456 0.7420780000000002 0.9348279999999998 1.0000\n O O24 1.0 0.126847 0.25647800000000004 0.56716 1.0000\n Yb Yb1 1.0 0.22080385 0.7059440499999999 0.08788119999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06861dab-338f-4a15-befc-38c7efb5b4f7", "mp_id": "mp-1209759", "action_prompt": "Insert a Si atom in the line between atoms at indices 2 and 11, and the inserted atom must be 5.32 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr3Sb4Pt7\n_chemical_formula_sum \"Pr3 Sb4 Pt7\"\n_cell_length_a 4.475606\n_cell_length_b 8.64494157\n_cell_length_c 8.67361651\n_cell_angle_alpha 70.36912792\n_cell_angle_beta 75.04850978\n_cell_angle_gamma 74.997753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.831751 0.6786529999999997 0.6578440000000003 1.0000\n Pr Pr2 1.0 0.16824900000000004 0.321347 0.342156 1.0000\n Pr Pr3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sb Sb1 1.0 0.621331 0.602477 0.154861 1.0000\n Sb Sb2 1.0 0.37866900000000014 0.39752299999999996 0.845139 1.0000\n Sb Sb3 1.0 0.823727 0.04783799999999996 0.30470800000000015 1.0000\n Sb Sb4 1.0 0.17627300000000007 0.9521619999999998 0.695292 1.0000\n Pt Pt1 1.0 0.8137890000000002 0.3230750000000001 0.049348000000000024 1.0000\n Pt Pt2 1.0 0.18621099999999985 0.676925 0.950653 1.0000\n Pt Pt3 1.0 0.999935 0.724074 0.276056 1.0000\n Pt Pt4 1.0 6.500000000001413e-05 0.27592599999999995 0.723944 1.0000\n Pt Pt5 1.0 0.631678 0.135203 0.601441 1.0000\n Pt Pt6 1.0 0.36832200000000004 0.8647970000000001 0.398559 1.0000\n Pt Pt7 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr3Sb4Pt7Si\n_chemical_formula_sum \"Pr3 Sb4 Pt7 Si1\"\n_cell_length_a 4.475606\n_cell_length_b 8.64494157\n_cell_length_c 8.67361651\n_cell_angle_alpha 70.36912792\n_cell_angle_beta 75.04850978\n_cell_angle_gamma 74.997753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.831751 0.6786529999999997 0.6578440000000003 1.0000\n Pr Pr2 1.0 0.16824900000000004 0.321347 0.342156 1.0000\n Pr Pr3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sb Sb1 1.0 0.621331 0.602477 0.154861 1.0000\n Sb Sb2 1.0 0.37866900000000014 0.39752299999999996 0.845139 1.0000\n Sb Sb3 1.0 0.823727 0.04783799999999996 0.30470800000000015 1.0000\n Sb Sb4 1.0 0.17627300000000007 0.9521619999999998 0.695292 1.0000\n Pt Pt1 1.0 0.8137890000000002 0.3230750000000001 0.049348000000000024 1.0000\n Pt Pt2 1.0 0.18621099999999985 0.676925 0.950653 1.0000\n Pt Pt3 1.0 0.999935 0.724074 0.276056 1.0000\n Pt Pt4 1.0 6.500000000001413e-05 0.27592599999999995 0.723944 1.0000\n Pt Pt5 1.0 0.631678 0.135203 0.601441 1.0000\n Pt Pt6 1.0 0.36832200000000004 0.8647970000000001 0.398559 1.0000\n Pt Pt7 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Si Si1 1.0 0.618378522 0.12154749700000003 0.5406954589999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f875016-96cb-42e0-91a9-f3657bd7a2a0", "mp_id": "mp-1209918", "action_prompt": "Insert a Cs atom in the line between atoms at indices 13 and 7, and the inserted atom must be 0.48 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaYPd6O8\n_chemical_formula_sum \"Na1 Y1 Pd6 O8\"\n_cell_length_a 5.831788\n_cell_length_b 5.831788\n_cell_length_c 5.831788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999983 0.49999999999999983 0.49999999999999983 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd1 1.0 0.251802 0.0 0.49999999999999983 1.0000\n Pd Pd2 1.0 0.7481979999999999 0.0 0.49999999999999983 1.0000\n Pd Pd3 1.0 0.49999999999999983 0.251802 0.0 1.0000\n Pd Pd4 1.0 0.49999999999999983 0.7481979999999999 0.0 1.0000\n Pd Pd5 1.0 0.0 0.49999999999999983 0.251802 1.0000\n Pd Pd6 1.0 0.0 0.49999999999999983 0.7481979999999999 1.0000\n O O1 1.0 0.241877 0.241877 0.241877 1.0000\n O O2 1.0 0.7581229999999998 0.7581229999999998 0.7581229999999998 1.0000\n O O3 1.0 0.7581229999999998 0.7581229999999998 0.241877 1.0000\n O O4 1.0 0.7581229999999998 0.241877 0.7581229999999998 1.0000\n O O5 1.0 0.241877 0.241877 0.7581229999999998 1.0000\n O O6 1.0 0.241877 0.7581229999999998 0.241877 1.0000\n O O7 1.0 0.241877 0.7581229999999998 0.7581229999999998 1.0000\n O O8 1.0 0.7581229999999998 0.241877 0.241877 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaYPd6O8Cs\n_chemical_formula_sum \"Na1 Y1 Pd6 O8 Cs1\"\n_cell_length_a 5.831788\n_cell_length_b 5.831788\n_cell_length_c 5.831788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999983 0.49999999999999983 0.49999999999999983 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd1 1.0 0.251802 0.0 0.49999999999999983 1.0000\n Pd Pd2 1.0 0.7481979999999999 0.0 0.49999999999999983 1.0000\n Pd Pd3 1.0 0.49999999999999983 0.251802 0.0 1.0000\n Pd Pd4 1.0 0.49999999999999983 0.7481979999999999 0.0 1.0000\n Pd Pd5 1.0 0.0 0.49999999999999983 0.251802 1.0000\n Pd Pd6 1.0 0.0 0.49999999999999983 0.7481979999999999 1.0000\n O O1 1.0 0.241877 0.241877 0.241877 1.0000\n O O2 1.0 0.7581229999999998 0.7581229999999998 0.7581229999999998 1.0000\n O O3 1.0 0.7581229999999998 0.7581229999999998 0.241877 1.0000\n O O4 1.0 0.7581229999999998 0.241877 0.7581229999999998 1.0000\n O O5 1.0 0.241877 0.241877 0.7581229999999998 1.0000\n O O6 1.0 0.241877 0.7581229999999998 0.241877 1.0000\n O O7 1.0 0.241877 0.7581229999999998 0.7581229999999998 1.0000\n O O8 1.0 0.7581229999999998 0.241877 0.241877 1.0000\n Cs Cs1 1.0 0.20994923599999998 0.7240507639999998 0.308711372 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f17f9932-80de-454d-a807-ce9855853535", "mp_id": "mp-753161", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 20, and the inserted atom must be 0.85 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F8\n_chemical_formula_sum \"Li8 V4 O8 F8\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F8Rn\n_chemical_formula_sum \"Li8 V4 O8 F8 Rn1\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n Rn Rn1 1.0 0.6365268280000002 0.8780040279999999 0.7266930059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79f64a38-2b8d-4dc9-a923-fdeae08068ee", "mp_id": "mp-1246029", "action_prompt": "Insert a Te atom in the line between atoms at indices 14 and 16, and the inserted atom must be 5.78 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Cr4N8\n_chemical_formula_sum \"Ca6 Cr4 N8\"\n_cell_length_a 6.79220659\n_cell_length_b 8.28451684\n_cell_length_c 5.40157864\n_cell_angle_alpha 90.00000163\n_cell_angle_beta 92.17687209\n_cell_angle_gamma 127.57899077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.23555399999999993 0.984846 0.041115 1.0000\n Ca Ca2 1.0 0.7644459999999997 0.749292 0.45888500000000004 1.0000\n Ca Ca3 1.0 0.7644459999999997 0.015153999999999999 0.958885 1.0000\n Ca Ca4 1.0 0.23555399999999999 0.250708 0.541115 1.0000\n Ca Ca5 1.0 0.0 0.600042 0.7499999999999999 1.0000\n Ca Ca6 1.0 0.0 0.3999579999999999 0.25 1.0000\n Cr Cr1 1.0 0.590124 0.170372 0.583713 1.0000\n Cr Cr2 1.0 0.409876 0.580249 0.916287 1.0000\n Cr Cr3 1.0 0.40987599999999996 0.8296279999999999 0.416287 1.0000\n Cr Cr4 1.0 0.590124 0.419751 0.083713 1.0000\n N N1 1.0 0.24372499999999978 0.945344 0.525446 1.0000\n N N2 1.0 0.756275 0.701618 0.974554 1.0000\n N N3 1.0 0.756275 0.054655999999999996 0.474554 1.0000\n N N4 1.0 0.24372499999999991 0.298382 0.025446 1.0000\n N N5 1.0 0.669908 0.266868 0.911833 1.0000\n N N6 1.0 0.330092 0.596961 0.588167 1.0000\n N N7 1.0 0.330092 0.733132 0.088167 1.0000\n N N8 1.0 0.669908 0.403039 0.41183300000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Cr4N8Te\n_chemical_formula_sum \"Ca6 Cr4 N8 Te1\"\n_cell_length_a 6.79220659\n_cell_length_b 8.28451684\n_cell_length_c 5.40157864\n_cell_angle_alpha 90.00000163\n_cell_angle_beta 92.17687209\n_cell_angle_gamma 127.57899077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.23555399999999993 0.984846 0.041115 1.0000\n Ca Ca2 1.0 0.7644459999999997 0.749292 0.45888500000000004 1.0000\n Ca Ca3 1.0 0.7644459999999997 0.015153999999999999 0.958885 1.0000\n Ca Ca4 1.0 0.23555399999999999 0.250708 0.541115 1.0000\n Ca Ca5 1.0 0.0 0.600042 0.7499999999999999 1.0000\n Ca Ca6 1.0 0.0 0.3999579999999999 0.25 1.0000\n Cr Cr1 1.0 0.590124 0.170372 0.583713 1.0000\n Cr Cr2 1.0 0.409876 0.580249 0.916287 1.0000\n Cr Cr3 1.0 0.40987599999999996 0.8296279999999999 0.416287 1.0000\n Cr Cr4 1.0 0.590124 0.419751 0.083713 1.0000\n N N1 1.0 0.24372499999999978 0.945344 0.525446 1.0000\n N N2 1.0 0.756275 0.701618 0.974554 1.0000\n N N3 1.0 0.756275 0.054655999999999996 0.474554 1.0000\n N N4 1.0 0.24372499999999991 0.298382 0.025446 1.0000\n N N5 1.0 0.669908 0.266868 0.911833 1.0000\n N N6 1.0 0.330092 0.596961 0.588167 1.0000\n N N7 1.0 0.330092 0.733132 0.088167 1.0000\n N N8 1.0 0.669908 0.403039 0.41183300000000006 1.0000\n Te Te1 1.0 0.3926181440000001 0.6473394240000001 0.23972154400000012 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "978033f2-cfc7-4097-946b-6a33d442ee66", "mp_id": "mp-562239", "action_prompt": "Insert a Be atom in the line between atoms at indices 16 and 28, and the inserted atom must be 1.74 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8P8Pb4O40\n_chemical_formula_sum \"V8 P8 Pb4 O40\"\n_cell_length_a 8.787201\n_cell_length_b 5.283439\n_cell_length_c 17.0558891\n_cell_angle_alpha 88.9433945\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.334594 0.8545240000000001 0.568554 1.0000\n V V2 1.0 0.536864 0.537199 0.8487330000000003 1.0000\n V V3 1.0 0.963136 0.537199 0.348733 1.0000\n V V4 1.0 0.46313599999999994 0.4628010000000001 0.151267 1.0000\n V V5 1.0 0.665406 0.145476 0.43144600000000016 1.0000\n V V6 1.0 0.165406 0.8545240000000001 0.068554 1.0000\n V V7 1.0 0.834594 0.145476 0.9314460000000001 1.0000\n V V8 1.0 0.036864 0.4628010000000001 0.651267 1.0000\n P P1 1.0 0.588574 0.632831 0.322412 1.0000\n P P2 1.0 0.282233 0.35747600000000007 0.981599 1.0000\n P P3 1.0 0.411426 0.367169 0.677588 1.0000\n P P4 1.0 0.717767 0.642524 0.018401000000000008 1.0000\n P P5 1.0 0.217767 0.3574760000000001 0.481599 1.0000\n P P6 1.0 0.088574 0.367169 0.177588 1.0000\n P P7 1.0 0.782233 0.642524 0.518401 1.0000\n P P8 1.0 0.9114259999999998 0.632831 0.822412 1.0000\n Pb Pb1 1.0 0.296982 0.048285 0.32027 1.0000\n Pb Pb2 1.0 0.203018 0.04828499999999998 0.8202700000000004 1.0000\n Pb Pb3 1.0 0.796982 0.9517150000000002 0.17973 1.0000\n Pb Pb4 1.0 0.703018 0.9517150000000002 0.67973 1.0000\n O O1 1.0 0.990953 0.320423 0.25198200000000004 1.0000\n O O2 1.0 0.45889699999999994 0.6211870000000002 0.6373510000000003 1.0000\n O O3 1.0 0.31611 0.5979630000000001 0.487293 1.0000\n O O4 1.0 0.938532 0.21330200000000002 0.685197 1.0000\n O O5 1.0 0.329796 0.808856 0.113444 1.0000\n O O6 1.0 0.670204 0.191144 0.8865560000000003 1.0000\n O O7 1.0 0.259201 0.3689120000000001 0.201631 1.0000\n O O8 1.0 0.759201 0.6310880000000001 0.298369 1.0000\n O O9 1.0 0.818939 0.888544 0.020776000000000003 1.0000\n O O10 1.0 0.541103 0.378813 0.362649 1.0000\n O O11 1.0 0.640451 0.645956 0.101396 1.0000\n O O12 1.0 0.009047 0.679577 0.7480180000000002 1.0000\n O O13 1.0 0.140451 0.354044 0.39860400000000007 1.0000\n O O14 1.0 0.181061 0.11145599999999999 0.9792240000000001 1.0000\n O O15 1.0 0.170204 0.8088559999999999 0.613444 1.0000\n O O16 1.0 0.9438699999999999 0.8635290000000001 0.8751960000000003 1.0000\n O O17 1.0 0.101861 0.3369480000000001 0.548024 1.0000\n O O18 1.0 0.601861 0.663052 0.951976 1.0000\n O O19 1.0 0.318939 0.11145599999999999 0.47922400000000004 1.0000\n O O20 1.0 0.05613 0.136471 0.124804 1.0000\n O O21 1.0 0.681061 0.888544 0.520776 1.0000\n O O22 1.0 0.24079899999999999 0.36891200000000024 0.7016310000000003 1.0000\n O O23 1.0 0.061468 0.786698 0.314803 1.0000\n O O24 1.0 0.958897 0.378813 0.862649 1.0000\n O O25 1.0 0.18389 0.5979630000000001 0.987293 1.0000\n O O26 1.0 0.68389 0.402037 0.512707 1.0000\n O O27 1.0 0.829796 0.191144 0.386556 1.0000\n O O28 1.0 0.041103 0.6211870000000002 0.137351 1.0000\n O O29 1.0 0.44387 0.136471 0.624804 1.0000\n O O30 1.0 0.509047 0.32042300000000007 0.751982 1.0000\n O O31 1.0 0.49095300000000003 0.679577 0.24801800000000002 1.0000\n O O32 1.0 0.438532 0.786698 0.814803 1.0000\n O O33 1.0 0.359549 0.35404399999999997 0.898604 1.0000\n O O34 1.0 0.740799 0.6310880000000001 0.798369 1.0000\n O O35 1.0 0.898139 0.663052 0.451976 1.0000\n O O36 1.0 0.398139 0.3369480000000001 0.048024 1.0000\n O O37 1.0 0.561468 0.21330200000000002 0.185197 1.0000\n O O38 1.0 0.81611 0.402037 0.012707 1.0000\n O O39 1.0 0.55613 0.8635290000000001 0.375196 1.0000\n O O40 1.0 0.859549 0.645956 0.6013960000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8P8Pb4O40Be\n_chemical_formula_sum \"V8 P8 Pb4 O40 Be1\"\n_cell_length_a 8.787201\n_cell_length_b 5.283439\n_cell_length_c 17.0558891\n_cell_angle_alpha 88.9433945\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.334594 0.8545240000000001 0.568554 1.0000\n V V2 1.0 0.536864 0.537199 0.8487330000000003 1.0000\n V V3 1.0 0.963136 0.537199 0.348733 1.0000\n V V4 1.0 0.46313599999999994 0.4628010000000001 0.151267 1.0000\n V V5 1.0 0.665406 0.145476 0.43144600000000016 1.0000\n V V6 1.0 0.165406 0.8545240000000001 0.068554 1.0000\n V V7 1.0 0.834594 0.145476 0.9314460000000001 1.0000\n V V8 1.0 0.036864 0.4628010000000001 0.651267 1.0000\n P P1 1.0 0.588574 0.632831 0.322412 1.0000\n P P2 1.0 0.282233 0.35747600000000007 0.981599 1.0000\n P P3 1.0 0.411426 0.367169 0.677588 1.0000\n P P4 1.0 0.717767 0.642524 0.018401000000000008 1.0000\n P P5 1.0 0.217767 0.3574760000000001 0.481599 1.0000\n P P6 1.0 0.088574 0.367169 0.177588 1.0000\n P P7 1.0 0.782233 0.642524 0.518401 1.0000\n P P8 1.0 0.9114259999999998 0.632831 0.822412 1.0000\n Pb Pb1 1.0 0.296982 0.048285 0.32027 1.0000\n Pb Pb2 1.0 0.203018 0.04828499999999998 0.8202700000000004 1.0000\n Pb Pb3 1.0 0.796982 0.9517150000000002 0.17973 1.0000\n Pb Pb4 1.0 0.703018 0.9517150000000002 0.67973 1.0000\n O O1 1.0 0.990953 0.320423 0.25198200000000004 1.0000\n O O2 1.0 0.45889699999999994 0.6211870000000002 0.6373510000000003 1.0000\n O O3 1.0 0.31611 0.5979630000000001 0.487293 1.0000\n O O4 1.0 0.938532 0.21330200000000002 0.685197 1.0000\n O O5 1.0 0.329796 0.808856 0.113444 1.0000\n O O6 1.0 0.670204 0.191144 0.8865560000000003 1.0000\n O O7 1.0 0.259201 0.3689120000000001 0.201631 1.0000\n O O8 1.0 0.759201 0.6310880000000001 0.298369 1.0000\n O O9 1.0 0.818939 0.888544 0.020776000000000003 1.0000\n O O10 1.0 0.541103 0.378813 0.362649 1.0000\n O O11 1.0 0.640451 0.645956 0.101396 1.0000\n O O12 1.0 0.009047 0.679577 0.7480180000000002 1.0000\n O O13 1.0 0.140451 0.354044 0.39860400000000007 1.0000\n O O14 1.0 0.181061 0.11145599999999999 0.9792240000000001 1.0000\n O O15 1.0 0.170204 0.8088559999999999 0.613444 1.0000\n O O16 1.0 0.9438699999999999 0.8635290000000001 0.8751960000000003 1.0000\n O O17 1.0 0.101861 0.3369480000000001 0.548024 1.0000\n O O18 1.0 0.601861 0.663052 0.951976 1.0000\n O O19 1.0 0.318939 0.11145599999999999 0.47922400000000004 1.0000\n O O20 1.0 0.05613 0.136471 0.124804 1.0000\n O O21 1.0 0.681061 0.888544 0.520776 1.0000\n O O22 1.0 0.24079899999999999 0.36891200000000024 0.7016310000000003 1.0000\n O O23 1.0 0.061468 0.786698 0.314803 1.0000\n O O24 1.0 0.958897 0.378813 0.862649 1.0000\n O O25 1.0 0.18389 0.5979630000000001 0.987293 1.0000\n O O26 1.0 0.68389 0.402037 0.512707 1.0000\n O O27 1.0 0.829796 0.191144 0.386556 1.0000\n O O28 1.0 0.041103 0.6211870000000002 0.137351 1.0000\n O O29 1.0 0.44387 0.136471 0.624804 1.0000\n O O30 1.0 0.509047 0.32042300000000007 0.751982 1.0000\n O O31 1.0 0.49095300000000003 0.679577 0.24801800000000002 1.0000\n O O32 1.0 0.438532 0.786698 0.814803 1.0000\n O O33 1.0 0.359549 0.35404399999999997 0.898604 1.0000\n O O34 1.0 0.740799 0.6310880000000001 0.798369 1.0000\n O O35 1.0 0.898139 0.663052 0.451976 1.0000\n O O36 1.0 0.398139 0.3369480000000001 0.048024 1.0000\n O O37 1.0 0.561468 0.21330200000000002 0.185197 1.0000\n O O38 1.0 0.81611 0.402037 0.012707 1.0000\n O O39 1.0 0.55613 0.8635290000000001 0.375196 1.0000\n O O40 1.0 0.859549 0.645956 0.6013960000000002 1.0000\n Be Be1 1.0 0.408680798 0.228100426 0.256178284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b50cc690-71ba-4809-bcbf-a226457338dd", "mp_id": "mp-1174751", "action_prompt": "Insert a Hs atom in the line between atoms at indices 25 and 20, and the inserted atom must be 2.02 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 3.029203\n_cell_length_b 7.79574031\n_cell_length_c 11.14985522\n_cell_angle_alpha 79.56287174\n_cell_angle_beta 83.40665545000002\n_cell_angle_gamma 83.34820798\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7793959999999999 0.36057699999999987 0.078053 1.0000\n Li Li2 1.0 0.930279 0.7865979999999998 0.3541230000000001 1.0000\n Li Li3 1.0 0.07108799999999997 0.21337000000000003 0.640235 1.0000\n Li Li4 1.0 0.21592600000000006 0.64248 0.928811 1.0000\n Li Li5 1.0 0.35343300000000005 0.07119499999999997 0.21896600000000002 1.0000\n Li Li6 1.0 0.5039530000000001 0.49598899999999996 0.496701 1.0000\n Li Li7 1.0 0.6470780000000002 0.9286329999999999 0.783221 1.0000\n Li Li8 1.0 0.143605 0.42721499999999996 0.28629000000000004 1.0000\n Mn Mn1 1.0 0.0030150000000000216 0.995931 0.00276 1.0000\n Mn Mn2 1.0 0.424502 0.289979 0.856274 1.0000\n Co Co1 1.0 0.28648000000000007 0.857407 0.568918 1.0000\n Co Co2 1.0 0.5815980000000001 0.699541 0.149095 1.0000\n Co Co3 1.0 0.7137560000000002 0.15487299999999998 0.4247 1.0000\n Co Co4 1.0 0.849691 0.5747319999999999 0.711399 1.0000\n O O1 1.0 0.366929 0.17812 0.030401000000000004 1.0000\n O O2 1.0 0.531268 0.619784 0.306145 1.0000\n O O3 1.0 0.696997 0.035737 0.591841 1.0000\n O O4 1.0 0.8002920000000001 0.4664299999999999 0.8809300000000001 1.0000\n O O5 1.0 0.949018 0.88361 0.171783 1.0000\n O O6 1.0 0.09995099999999991 0.307089 0.4611600000000001 1.0000\n O O7 1.0 0.213303 0.749352 0.739095 1.0000\n O O8 1.0 0.196433 0.548221 0.111012 1.0000\n O O9 1.0 0.345911 0.9694239999999998 0.402123 1.0000\n O O10 1.0 0.483897 0.401873 0.685562 1.0000\n O O11 1.0 0.6263840000000005 0.8179339999999995 0.9795670000000001 1.0000\n O O12 1.0 0.754308 0.23469199999999998 0.267712 1.0000\n O O13 1.0 0.8651519999999998 0.683021 0.54404 1.0000\n O O14 1.0 0.066355 0.10619399999999998 0.829084 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Hs\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Hs1\"\n_cell_length_a 3.029203\n_cell_length_b 7.79574031\n_cell_length_c 11.14985522\n_cell_angle_alpha 79.56287174\n_cell_angle_beta 83.40665545000002\n_cell_angle_gamma 83.34820798\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7793959999999999 0.36057699999999987 0.078053 1.0000\n Li Li2 1.0 0.930279 0.7865979999999998 0.3541230000000001 1.0000\n Li Li3 1.0 0.07108799999999997 0.21337000000000003 0.640235 1.0000\n Li Li4 1.0 0.21592600000000006 0.64248 0.928811 1.0000\n Li Li5 1.0 0.35343300000000005 0.07119499999999997 0.21896600000000002 1.0000\n Li Li6 1.0 0.5039530000000001 0.49598899999999996 0.496701 1.0000\n Li Li7 1.0 0.6470780000000002 0.9286329999999999 0.783221 1.0000\n Li Li8 1.0 0.143605 0.42721499999999996 0.28629000000000004 1.0000\n Mn Mn1 1.0 0.0030150000000000216 0.995931 0.00276 1.0000\n Mn Mn2 1.0 0.424502 0.289979 0.856274 1.0000\n Co Co1 1.0 0.28648000000000007 0.857407 0.568918 1.0000\n Co Co2 1.0 0.5815980000000001 0.699541 0.149095 1.0000\n Co Co3 1.0 0.7137560000000002 0.15487299999999998 0.4247 1.0000\n Co Co4 1.0 0.849691 0.5747319999999999 0.711399 1.0000\n O O1 1.0 0.366929 0.17812 0.030401000000000004 1.0000\n O O2 1.0 0.531268 0.619784 0.306145 1.0000\n O O3 1.0 0.696997 0.035737 0.591841 1.0000\n O O4 1.0 0.8002920000000001 0.4664299999999999 0.8809300000000001 1.0000\n O O5 1.0 0.949018 0.88361 0.171783 1.0000\n O O6 1.0 0.09995099999999991 0.307089 0.4611600000000001 1.0000\n O O7 1.0 0.213303 0.749352 0.739095 1.0000\n O O8 1.0 0.196433 0.548221 0.111012 1.0000\n O O9 1.0 0.345911 0.9694239999999998 0.402123 1.0000\n O O10 1.0 0.483897 0.401873 0.685562 1.0000\n O O11 1.0 0.6263840000000005 0.8179339999999995 0.9795670000000001 1.0000\n O O12 1.0 0.754308 0.23469199999999998 0.267712 1.0000\n O O13 1.0 0.8651519999999998 0.683021 0.54404 1.0000\n O O14 1.0 0.066355 0.10619399999999998 0.829084 1.0000\n Hs Hs1 1.0 0.60066258 0.38085544 0.401584772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "548ee314-317b-45f6-9ddd-7ccc761691b9", "mp_id": "mp-1194859", "action_prompt": "Insert a Ar atom in the line between atoms at indices 42 and 20, and the inserted atom must be 1.66 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4V4Te8O32\n_chemical_formula_sum \"Al4 V4 Te8 O32\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4V4Te8O32Ar\n_chemical_formula_sum \"Al4 V4 Te8 O32 Ar1\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n Ar Ar1 1.0 0.4712350079999999 0.291687896 0.507187752 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8154bfa4-b58d-4563-9d85-5d443c1421d2", "mp_id": "mp-24598", "action_prompt": "Insert a Rh atom in the line between atoms at indices 46 and 19, and the inserted atom must be 4.91 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40Rh\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40 Rh1\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n Rh Rh1 1.0 0.21803267400000004 0.29592118600000006 0.38559975700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "165273fc-da7b-445c-a3e5-825db69b4f16", "mp_id": "mp-1197379", "action_prompt": "Insert a Sn atom in the line between atoms at indices 28 and 31, and the inserted atom must be 5.01 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2N6O28\n_chemical_formula_sum \"Y2 N6 O28\"\n_cell_length_a 6.444069\n_cell_length_b 9.2270496\n_cell_length_c 10.00954149\n_cell_angle_alpha 64.65344233\n_cell_angle_beta 84.6101484\n_cell_angle_gamma 78.37398314999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25427399999999994 0.36710199999999993 0.7910889999999999 1.0000\n Y Y2 1.0 0.745726 0.632898 0.20891099999999996 1.0000\n N N1 1.0 0.032498 0.158271 0.05970099999999999 1.0000\n N N2 1.0 0.9675020000000002 0.841729 0.9402989999999999 1.0000\n N N3 1.0 0.974969 0.6725720000000001 0.619371 1.0000\n N N4 1.0 0.02503099999999999 0.32742799999999994 0.380629 1.0000\n N N5 1.0 0.485521 0.168358 0.636976 1.0000\n N N6 1.0 0.514479 0.8316420000000001 0.3630239999999999 1.0000\n O O1 1.0 0.21153800000000006 0.10172 0.017731 1.0000\n O O2 1.0 0.7884620000000001 0.8982799999999999 0.9822689999999998 1.0000\n O O3 1.0 0.949563 0.30540700000000004 0.973747 1.0000\n O O4 1.0 0.05043700000000008 0.6945929999999998 0.026253 1.0000\n O O5 1.0 0.944202 0.078586 0.174453 1.0000\n O O6 1.0 0.055798000000000014 0.9214139999999998 0.825547 1.0000\n O O7 1.0 0.9890099999999997 0.6116250000000002 0.7603669999999997 1.0000\n O O8 1.0 0.010990000000000003 0.38837499999999997 0.239633 1.0000\n O O9 1.0 0.09480200000000007 0.587442 0.557474 1.0000\n O O10 1.0 0.9051980000000001 0.4125579999999999 0.442526 1.0000\n O O11 1.0 0.858246 0.80044 0.547603 1.0000\n O O12 1.0 0.14175400000000002 0.19955999999999993 0.452397 1.0000\n O O13 1.0 0.397813 0.09624600000000003 0.761856 1.0000\n O O14 1.0 0.602187 0.903754 0.23814399999999997 1.0000\n O O15 1.0 0.44994 0.3241119999999998 0.582457 1.0000\n O O16 1.0 0.5500599999999999 0.675888 0.417543 1.0000\n O O17 1.0 0.597575 0.09153900000000001 0.574027 1.0000\n O O18 1.0 0.40242500000000003 0.908461 0.425973 1.0000\n O O19 1.0 0.9679819999999999 0.27314800000000006 0.725051 1.0000\n O O20 1.0 0.032018 0.726852 0.274949 1.0000\n O O21 1.0 0.484359 0.5500279999999999 0.730395 1.0000\n O O22 1.0 0.515641 0.449972 0.269605 1.0000\n O O23 1.0 0.582127 0.24546500000000007 0.9047829999999999 1.0000\n O O24 1.0 0.41787299999999994 0.754535 0.095217 1.0000\n O O25 1.0 0.358954 0.406337 0.989413 1.0000\n O O26 1.0 0.641046 0.593663 0.010587 1.0000\n O O27 1.0 0.49828099999999986 0.280809 0.195409 1.0000\n O O28 1.0 0.5017190000000001 0.719191 0.804591 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2N6O28Sn\n_chemical_formula_sum \"Y2 N6 O28 Sn1\"\n_cell_length_a 6.444069\n_cell_length_b 9.2270496\n_cell_length_c 10.00954149\n_cell_angle_alpha 64.65344233\n_cell_angle_beta 84.6101484\n_cell_angle_gamma 78.37398314999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25427399999999994 0.36710199999999993 0.7910889999999999 1.0000\n Y Y2 1.0 0.745726 0.632898 0.20891099999999996 1.0000\n N N1 1.0 0.032498 0.158271 0.05970099999999999 1.0000\n N N2 1.0 0.9675020000000002 0.841729 0.9402989999999999 1.0000\n N N3 1.0 0.974969 0.6725720000000001 0.619371 1.0000\n N N4 1.0 0.02503099999999999 0.32742799999999994 0.380629 1.0000\n N N5 1.0 0.485521 0.168358 0.636976 1.0000\n N N6 1.0 0.514479 0.8316420000000001 0.3630239999999999 1.0000\n O O1 1.0 0.21153800000000006 0.10172 0.017731 1.0000\n O O2 1.0 0.7884620000000001 0.8982799999999999 0.9822689999999998 1.0000\n O O3 1.0 0.949563 0.30540700000000004 0.973747 1.0000\n O O4 1.0 0.05043700000000008 0.6945929999999998 0.026253 1.0000\n O O5 1.0 0.944202 0.078586 0.174453 1.0000\n O O6 1.0 0.055798000000000014 0.9214139999999998 0.825547 1.0000\n O O7 1.0 0.9890099999999997 0.6116250000000002 0.7603669999999997 1.0000\n O O8 1.0 0.010990000000000003 0.38837499999999997 0.239633 1.0000\n O O9 1.0 0.09480200000000007 0.587442 0.557474 1.0000\n O O10 1.0 0.9051980000000001 0.4125579999999999 0.442526 1.0000\n O O11 1.0 0.858246 0.80044 0.547603 1.0000\n O O12 1.0 0.14175400000000002 0.19955999999999993 0.452397 1.0000\n O O13 1.0 0.397813 0.09624600000000003 0.761856 1.0000\n O O14 1.0 0.602187 0.903754 0.23814399999999997 1.0000\n O O15 1.0 0.44994 0.3241119999999998 0.582457 1.0000\n O O16 1.0 0.5500599999999999 0.675888 0.417543 1.0000\n O O17 1.0 0.597575 0.09153900000000001 0.574027 1.0000\n O O18 1.0 0.40242500000000003 0.908461 0.425973 1.0000\n O O19 1.0 0.9679819999999999 0.27314800000000006 0.725051 1.0000\n O O20 1.0 0.032018 0.726852 0.274949 1.0000\n O O21 1.0 0.484359 0.5500279999999999 0.730395 1.0000\n O O22 1.0 0.515641 0.449972 0.269605 1.0000\n O O23 1.0 0.582127 0.24546500000000007 0.9047829999999999 1.0000\n O O24 1.0 0.41787299999999994 0.754535 0.095217 1.0000\n O O25 1.0 0.358954 0.406337 0.989413 1.0000\n O O26 1.0 0.641046 0.593663 0.010587 1.0000\n O O27 1.0 0.49828099999999986 0.280809 0.195409 1.0000\n O O28 1.0 0.5017190000000001 0.719191 0.804591 1.0000\n Sn Sn1 1.0 0.42731401199999997 0.7254950059999999 0.18541227600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05129491-1c87-4330-aaca-87b2f01c70f2", "mp_id": "mp-1044845", "action_prompt": "Insert a Be atom in the line between atoms at indices 21 and 17, and the inserted atom must be 2.64 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Al3Fe6F33\n_chemical_formula_sum \"Ba6 Al3 Fe6 F33\"\n_cell_length_a 7.44947064\n_cell_length_b 7.44947064\n_cell_length_c 14.536701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000565999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8724279999999998 0.85748 0.666009 1.0000\n Ba Ba2 1.0 0.5113869999999997 0.162632 0.7979919999999998 1.0000\n Ba Ba3 1.0 0.985052 0.12757199999999996 0.999343 1.0000\n Ba Ba4 1.0 0.8373679999999996 0.34875499999999987 0.464659 1.0000\n Ba Ba5 1.0 0.6512449999999996 0.48861299999999996 0.13132599999999997 1.0000\n Ba Ba6 1.0 0.14251999999999995 0.014947999999999996 0.332676 1.0000\n Al Al1 1.0 0.49794699999999975 0.6759769999999999 0.8742799999999997 1.0000\n Al Al2 1.0 0.178031 0.502053 0.207613 1.0000\n Al Al3 1.0 0.324023 0.821969 0.540946 1.0000\n Fe Fe1 1.0 0.9759419999999993 0.6602379999999998 0.8852159999999999 1.0000\n Fe Fe2 1.0 0.13433199999999995 0.4349149999999999 0.7241779999999997 1.0000\n Fe Fe3 1.0 0.5650849999999997 0.699417 0.390844 1.0000\n Fe Fe4 1.0 0.684296 0.024058 0.2185489999999999 1.0000\n Fe Fe5 1.0 0.30058299999999993 0.865668 0.05751099999999998 1.0000\n Fe Fe6 1.0 0.339762 0.315704 0.551883 1.0000\n F F1 1.0 0.9903989999999995 0.746417 0.02377699999999999 1.0000\n F F2 1.0 0.8358899999999997 0.362822 0.9241759999999999 1.0000\n F F3 1.0 0.756017 0.009600999999999998 0.3571099999999998 1.0000\n F F4 1.0 0.422565 0.087191 0.4952329999999998 1.0000\n F F5 1.0 0.8657509999999999 0.9066349999999996 0.179648 1.0000\n F F6 1.0 0.243677 0.298329 0.19077 1.0000\n F F7 1.0 0.912809 0.335374 0.1618989999999999 1.0000\n F F8 1.0 0.7016709999999999 0.9453479999999997 0.8574369999999997 1.0000\n F F9 1.0 0.040884 0.134249 0.512982 1.0000\n F F10 1.0 0.611131 0.014532999999999996 0.080682 1.0000\n F F11 1.0 0.6646259999999999 0.5774349999999999 0.8285659999999997 1.0000\n F F12 1.0 0.2535829999999999 0.24398299999999995 0.6904429999999997 1.0000\n F F13 1.0 0.592638 0.6724989999999997 0.9857319999999997 1.0000\n F F14 1.0 0.35789800000000005 0.154782 0.02517699999999999 1.0000\n F F15 1.0 0.07986199999999989 0.40736199999999984 0.319065 1.0000\n F F16 1.0 0.6371779999999997 0.473067 0.590842 1.0000\n F F17 1.0 0.323225 0.779742 0.9127589999999997 1.0000\n F F18 1.0 0.403402 0.38886899999999996 0.414015 1.0000\n F F19 1.0 0.31487299999999996 0.7429269999999999 0.4186449999999998 1.0000\n F F20 1.0 0.3275009999999997 0.920138 0.652399 1.0000\n F F21 1.0 0.4280539999999999 0.6851269999999998 0.751978 1.0000\n F F22 1.0 0.845218 0.203116 0.6918429999999997 1.0000\n F F23 1.0 0.7968839999999997 0.6421019999999998 0.35850999999999983 1.0000\n F F24 1.0 0.456517 0.676775 0.24609199999999992 1.0000\n F F25 1.0 0.9854669999999999 0.596598 0.7473479999999997 1.0000\n F F26 1.0 0.09336500000000002 0.959116 0.846315 1.0000\n F F27 1.0 0.526933 0.16411 0.25750899999999993 1.0000\n F F28 1.0 0.2667629999999998 0.4152049999999998 0.8736979999999996 1.0000\n F F29 1.0 0.14844199999999985 0.7332369999999999 0.2070309999999999 1.0000\n F F30 1.0 0.257073 0.571946 0.085312 1.0000\n F F31 1.0 0.05465199999999998 0.756323 0.524103 1.0000\n F F32 1.0 0.220258 0.543483 0.5794249999999999 1.0000\n F F33 1.0 0.584795 0.8515579999999997 0.540365 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Al3Fe6F33Be\n_chemical_formula_sum \"Ba6 Al3 Fe6 F33 Be1\"\n_cell_length_a 7.44947064\n_cell_length_b 7.44947064\n_cell_length_c 14.536701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000565999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8724279999999998 0.85748 0.666009 1.0000\n Ba Ba2 1.0 0.5113869999999997 0.162632 0.7979919999999998 1.0000\n Ba Ba3 1.0 0.985052 0.12757199999999996 0.999343 1.0000\n Ba Ba4 1.0 0.8373679999999996 0.34875499999999987 0.464659 1.0000\n Ba Ba5 1.0 0.6512449999999996 0.48861299999999996 0.13132599999999997 1.0000\n Ba Ba6 1.0 0.14251999999999995 0.014947999999999996 0.332676 1.0000\n Al Al1 1.0 0.49794699999999975 0.6759769999999999 0.8742799999999997 1.0000\n Al Al2 1.0 0.178031 0.502053 0.207613 1.0000\n Al Al3 1.0 0.324023 0.821969 0.540946 1.0000\n Fe Fe1 1.0 0.9759419999999993 0.6602379999999998 0.8852159999999999 1.0000\n Fe Fe2 1.0 0.13433199999999995 0.4349149999999999 0.7241779999999997 1.0000\n Fe Fe3 1.0 0.5650849999999997 0.699417 0.390844 1.0000\n Fe Fe4 1.0 0.684296 0.024058 0.2185489999999999 1.0000\n Fe Fe5 1.0 0.30058299999999993 0.865668 0.05751099999999998 1.0000\n Fe Fe6 1.0 0.339762 0.315704 0.551883 1.0000\n F F1 1.0 0.9903989999999995 0.746417 0.02377699999999999 1.0000\n F F2 1.0 0.8358899999999997 0.362822 0.9241759999999999 1.0000\n F F3 1.0 0.756017 0.009600999999999998 0.3571099999999998 1.0000\n F F4 1.0 0.422565 0.087191 0.4952329999999998 1.0000\n F F5 1.0 0.8657509999999999 0.9066349999999996 0.179648 1.0000\n F F6 1.0 0.243677 0.298329 0.19077 1.0000\n F F7 1.0 0.912809 0.335374 0.1618989999999999 1.0000\n F F8 1.0 0.7016709999999999 0.9453479999999997 0.8574369999999997 1.0000\n F F9 1.0 0.040884 0.134249 0.512982 1.0000\n F F10 1.0 0.611131 0.014532999999999996 0.080682 1.0000\n F F11 1.0 0.6646259999999999 0.5774349999999999 0.8285659999999997 1.0000\n F F12 1.0 0.2535829999999999 0.24398299999999995 0.6904429999999997 1.0000\n F F13 1.0 0.592638 0.6724989999999997 0.9857319999999997 1.0000\n F F14 1.0 0.35789800000000005 0.154782 0.02517699999999999 1.0000\n F F15 1.0 0.07986199999999989 0.40736199999999984 0.319065 1.0000\n F F16 1.0 0.6371779999999997 0.473067 0.590842 1.0000\n F F17 1.0 0.323225 0.779742 0.9127589999999997 1.0000\n F F18 1.0 0.403402 0.38886899999999996 0.414015 1.0000\n F F19 1.0 0.31487299999999996 0.7429269999999999 0.4186449999999998 1.0000\n F F20 1.0 0.3275009999999997 0.920138 0.652399 1.0000\n F F21 1.0 0.4280539999999999 0.6851269999999998 0.751978 1.0000\n F F22 1.0 0.845218 0.203116 0.6918429999999997 1.0000\n F F23 1.0 0.7968839999999997 0.6421019999999998 0.35850999999999983 1.0000\n F F24 1.0 0.456517 0.676775 0.24609199999999992 1.0000\n F F25 1.0 0.9854669999999999 0.596598 0.7473479999999997 1.0000\n F F26 1.0 0.09336500000000002 0.959116 0.846315 1.0000\n F F27 1.0 0.526933 0.16411 0.25750899999999993 1.0000\n F F28 1.0 0.2667629999999998 0.4152049999999998 0.8736979999999996 1.0000\n F F29 1.0 0.14844199999999985 0.7332369999999999 0.2070309999999999 1.0000\n F F30 1.0 0.257073 0.571946 0.085312 1.0000\n F F31 1.0 0.05465199999999998 0.756323 0.524103 1.0000\n F F32 1.0 0.220258 0.543483 0.5794249999999999 1.0000\n F F33 1.0 0.584795 0.8515579999999997 0.540365 1.0000\n Be Be1 1.0 0.795685376 0.092021569 0.30772161699999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b65d850c-38ad-46df-8b93-5aaa6d6a2b40", "mp_id": "mp-1209559", "action_prompt": "Insert a Sm atom in the line between atoms at indices 1 and 61, and the inserted atom must be 2.50 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc2Zn20B16Rh36\n_chemical_formula_sum \"Sc2 Zn20 B16 Rh36\"\n_cell_length_a 17.978856\n_cell_length_b 17.978856\n_cell_length_c 2.894875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.550471 0.050470999999999995 0.0 1.0000\n Zn Zn2 1.0 0.44952899999999996 0.9495289999999998 0.0 1.0000\n Zn Zn3 1.0 0.050470999999999995 0.44952899999999996 0.0 1.0000\n Zn Zn4 1.0 0.9495289999999998 0.550471 0.0 1.0000\n Zn Zn5 1.0 0.032273 0.187425 0.0 1.0000\n Zn Zn6 1.0 0.967727 0.812575 0.0 1.0000\n Zn Zn7 1.0 0.187425 0.967727 0.0 1.0000\n Zn Zn8 1.0 0.532273 0.312575 0.0 1.0000\n Zn Zn9 1.0 0.812575 0.032273 0.0 1.0000\n Zn Zn10 1.0 0.467727 0.687425 0.0 1.0000\n Zn Zn11 1.0 0.687425 0.532273 0.0 1.0000\n Zn Zn12 1.0 0.312575 0.467727 0.0 1.0000\n Zn Zn13 1.0 0.210113 0.710113 0.0 1.0000\n Zn Zn14 1.0 0.7898869999999999 0.289887 0.0 1.0000\n Zn Zn15 1.0 0.710113 0.7898869999999999 0.0 1.0000\n Zn Zn16 1.0 0.289887 0.210113 0.0 1.0000\n Zn Zn17 1.0 0.66747 0.16747 0.0 1.0000\n Zn Zn18 1.0 0.3325299999999999 0.8325299999999999 0.0 1.0000\n Zn Zn19 1.0 0.16747 0.3325299999999999 0.0 1.0000\n Zn Zn20 1.0 0.8325299999999999 0.66747 0.0 1.0000\n B B1 1.0 0.33576 0.039002 0.0 1.0000\n B B2 1.0 0.66424 0.960998 0.0 1.0000\n B B3 1.0 0.039002 0.66424 0.0 1.0000\n B B4 1.0 0.83576 0.460998 0.0 1.0000\n B B5 1.0 0.960998 0.33576 0.0 1.0000\n B B6 1.0 0.16424 0.539002 0.0 1.0000\n B B7 1.0 0.539002 0.83576 0.0 1.0000\n B B8 1.0 0.460998 0.16424 0.0 1.0000\n B B9 1.0 0.17174899999999996 0.12766899999999998 0.0 1.0000\n B B10 1.0 0.828251 0.872331 0.0 1.0000\n B B11 1.0 0.12766899999999998 0.828251 0.0 1.0000\n B B12 1.0 0.6717489999999999 0.37233099999999997 0.0 1.0000\n B B13 1.0 0.872331 0.17174899999999996 0.0 1.0000\n B B14 1.0 0.32825099999999996 0.627669 0.0 1.0000\n B B15 1.0 0.627669 0.6717489999999999 0.0 1.0000\n B B16 1.0 0.37233099999999997 0.32825099999999996 0.0 1.0000\n Rh Rh1 1.0 0.257769 0.08918099999999998 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7422309999999998 0.910819 0.49999999999999983 1.0000\n Rh Rh3 1.0 0.08918099999999998 0.7422309999999998 0.49999999999999983 1.0000\n Rh Rh4 1.0 0.757769 0.410819 0.49999999999999983 1.0000\n Rh Rh5 1.0 0.910819 0.257769 0.49999999999999983 1.0000\n Rh Rh6 1.0 0.24223099999999997 0.589181 0.49999999999999983 1.0000\n Rh Rh7 1.0 0.589181 0.757769 0.49999999999999983 1.0000\n Rh Rh8 1.0 0.410819 0.24223099999999997 0.49999999999999983 1.0000\n Rh Rh9 1.0 0.046809 0.325376 0.49999999999999983 1.0000\n Rh Rh10 1.0 0.953191 0.6746239999999999 0.49999999999999983 1.0000\n Rh Rh11 1.0 0.325376 0.953191 0.49999999999999983 1.0000\n Rh Rh12 1.0 0.5468089999999998 0.17462399999999995 0.49999999999999983 1.0000\n Rh Rh13 1.0 0.6746239999999999 0.046809 0.49999999999999983 1.0000\n Rh Rh14 1.0 0.45319100000000007 0.825376 0.49999999999999983 1.0000\n Rh Rh15 1.0 0.825376 0.5468089999999998 0.49999999999999983 1.0000\n Rh Rh16 1.0 0.17462399999999995 0.45319100000000007 0.49999999999999983 1.0000\n Rh Rh17 1.0 0.160464 0.212694 0.49999999999999983 1.0000\n Rh Rh18 1.0 0.839536 0.7873059999999998 0.49999999999999983 1.0000\n Rh Rh19 1.0 0.212694 0.839536 0.49999999999999983 1.0000\n Rh Rh20 1.0 0.660464 0.287306 0.49999999999999983 1.0000\n Rh Rh21 1.0 0.7873059999999998 0.160464 0.49999999999999983 1.0000\n Rh Rh22 1.0 0.339536 0.712694 0.49999999999999983 1.0000\n Rh Rh23 1.0 0.712694 0.660464 0.49999999999999983 1.0000\n Rh Rh24 1.0 0.287306 0.339536 0.49999999999999983 1.0000\n Rh Rh25 1.0 0.103679 0.06962399999999999 0.49999999999999983 1.0000\n Rh Rh26 1.0 0.8963209999999999 0.930376 0.49999999999999983 1.0000\n Rh Rh27 1.0 0.06962399999999999 0.8963209999999999 0.49999999999999983 1.0000\n Rh Rh28 1.0 0.6036789999999997 0.430376 0.49999999999999983 1.0000\n Rh Rh29 1.0 0.930376 0.103679 0.49999999999999983 1.0000\n Rh Rh30 1.0 0.396321 0.569624 0.49999999999999983 1.0000\n Rh Rh31 1.0 0.569624 0.6036789999999997 0.49999999999999983 1.0000\n Rh Rh32 1.0 0.430376 0.396321 0.49999999999999983 1.0000\n Rh Rh33 1.0 0.080809 0.580809 0.49999999999999983 1.0000\n Rh Rh34 1.0 0.9191910000000001 0.419191 0.49999999999999983 1.0000\n Rh Rh35 1.0 0.580809 0.9191910000000001 0.49999999999999983 1.0000\n Rh Rh36 1.0 0.419191 0.080809 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc2Zn20B16Rh36Sm\n_chemical_formula_sum \"Sc2 Zn20 B16 Rh36 Sm1\"\n_cell_length_a 17.978856\n_cell_length_b 17.978856\n_cell_length_c 2.894875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.550471 0.050470999999999995 0.0 1.0000\n Zn Zn2 1.0 0.44952899999999996 0.9495289999999998 0.0 1.0000\n Zn Zn3 1.0 0.050470999999999995 0.44952899999999996 0.0 1.0000\n Zn Zn4 1.0 0.9495289999999998 0.550471 0.0 1.0000\n Zn Zn5 1.0 0.032273 0.187425 0.0 1.0000\n Zn Zn6 1.0 0.967727 0.812575 0.0 1.0000\n Zn Zn7 1.0 0.187425 0.967727 0.0 1.0000\n Zn Zn8 1.0 0.532273 0.312575 0.0 1.0000\n Zn Zn9 1.0 0.812575 0.032273 0.0 1.0000\n Zn Zn10 1.0 0.467727 0.687425 0.0 1.0000\n Zn Zn11 1.0 0.687425 0.532273 0.0 1.0000\n Zn Zn12 1.0 0.312575 0.467727 0.0 1.0000\n Zn Zn13 1.0 0.210113 0.710113 0.0 1.0000\n Zn Zn14 1.0 0.7898869999999999 0.289887 0.0 1.0000\n Zn Zn15 1.0 0.710113 0.7898869999999999 0.0 1.0000\n Zn Zn16 1.0 0.289887 0.210113 0.0 1.0000\n Zn Zn17 1.0 0.66747 0.16747 0.0 1.0000\n Zn Zn18 1.0 0.3325299999999999 0.8325299999999999 0.0 1.0000\n Zn Zn19 1.0 0.16747 0.3325299999999999 0.0 1.0000\n Zn Zn20 1.0 0.8325299999999999 0.66747 0.0 1.0000\n B B1 1.0 0.33576 0.039002 0.0 1.0000\n B B2 1.0 0.66424 0.960998 0.0 1.0000\n B B3 1.0 0.039002 0.66424 0.0 1.0000\n B B4 1.0 0.83576 0.460998 0.0 1.0000\n B B5 1.0 0.960998 0.33576 0.0 1.0000\n B B6 1.0 0.16424 0.539002 0.0 1.0000\n B B7 1.0 0.539002 0.83576 0.0 1.0000\n B B8 1.0 0.460998 0.16424 0.0 1.0000\n B B9 1.0 0.17174899999999996 0.12766899999999998 0.0 1.0000\n B B10 1.0 0.828251 0.872331 0.0 1.0000\n B B11 1.0 0.12766899999999998 0.828251 0.0 1.0000\n B B12 1.0 0.6717489999999999 0.37233099999999997 0.0 1.0000\n B B13 1.0 0.872331 0.17174899999999996 0.0 1.0000\n B B14 1.0 0.32825099999999996 0.627669 0.0 1.0000\n B B15 1.0 0.627669 0.6717489999999999 0.0 1.0000\n B B16 1.0 0.37233099999999997 0.32825099999999996 0.0 1.0000\n Rh Rh1 1.0 0.257769 0.08918099999999998 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7422309999999998 0.910819 0.49999999999999983 1.0000\n Rh Rh3 1.0 0.08918099999999998 0.7422309999999998 0.49999999999999983 1.0000\n Rh Rh4 1.0 0.757769 0.410819 0.49999999999999983 1.0000\n Rh Rh5 1.0 0.910819 0.257769 0.49999999999999983 1.0000\n Rh Rh6 1.0 0.24223099999999997 0.589181 0.49999999999999983 1.0000\n Rh Rh7 1.0 0.589181 0.757769 0.49999999999999983 1.0000\n Rh Rh8 1.0 0.410819 0.24223099999999997 0.49999999999999983 1.0000\n Rh Rh9 1.0 0.046809 0.325376 0.49999999999999983 1.0000\n Rh Rh10 1.0 0.953191 0.6746239999999999 0.49999999999999983 1.0000\n Rh Rh11 1.0 0.325376 0.953191 0.49999999999999983 1.0000\n Rh Rh12 1.0 0.5468089999999998 0.17462399999999995 0.49999999999999983 1.0000\n Rh Rh13 1.0 0.6746239999999999 0.046809 0.49999999999999983 1.0000\n Rh Rh14 1.0 0.45319100000000007 0.825376 0.49999999999999983 1.0000\n Rh Rh15 1.0 0.825376 0.5468089999999998 0.49999999999999983 1.0000\n Rh Rh16 1.0 0.17462399999999995 0.45319100000000007 0.49999999999999983 1.0000\n Rh Rh17 1.0 0.160464 0.212694 0.49999999999999983 1.0000\n Rh Rh18 1.0 0.839536 0.7873059999999998 0.49999999999999983 1.0000\n Rh Rh19 1.0 0.212694 0.839536 0.49999999999999983 1.0000\n Rh Rh20 1.0 0.660464 0.287306 0.49999999999999983 1.0000\n Rh Rh21 1.0 0.7873059999999998 0.160464 0.49999999999999983 1.0000\n Rh Rh22 1.0 0.339536 0.712694 0.49999999999999983 1.0000\n Rh Rh23 1.0 0.712694 0.660464 0.49999999999999983 1.0000\n Rh Rh24 1.0 0.287306 0.339536 0.49999999999999983 1.0000\n Rh Rh25 1.0 0.103679 0.06962399999999999 0.49999999999999983 1.0000\n Rh Rh26 1.0 0.8963209999999999 0.930376 0.49999999999999983 1.0000\n Rh Rh27 1.0 0.06962399999999999 0.8963209999999999 0.49999999999999983 1.0000\n Rh Rh28 1.0 0.6036789999999997 0.430376 0.49999999999999983 1.0000\n Rh Rh29 1.0 0.930376 0.103679 0.49999999999999983 1.0000\n Rh Rh30 1.0 0.396321 0.569624 0.49999999999999983 1.0000\n Rh Rh31 1.0 0.569624 0.6036789999999997 0.49999999999999983 1.0000\n Rh Rh32 1.0 0.430376 0.396321 0.49999999999999983 1.0000\n Rh Rh33 1.0 0.080809 0.580809 0.49999999999999983 1.0000\n Rh Rh34 1.0 0.9191910000000001 0.419191 0.49999999999999983 1.0000\n Rh Rh35 1.0 0.580809 0.9191910000000001 0.49999999999999983 1.0000\n Rh Rh36 1.0 0.419191 0.080809 0.49999999999999983 1.0000\n Sm Sm1 1.0 0.3936529999999999 0.4197679999999999 0.24999999999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3d8f750-95a3-45a5-abb8-e5f1d994e44c", "mp_id": "mp-1208371", "action_prompt": "Insert a Be atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4\n_chemical_formula_sum \"Tl4 N8 Cl20 O4\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4Be\n_chemical_formula_sum \"Tl4 N8 Cl20 O4 Be1\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n Be Be1 1.0 0.637379319 0.687711938 0.6451701759999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c91e65e-594b-41a4-880e-76159d10eda7", "mp_id": "mp-779533", "action_prompt": "Insert a Md atom in the line between atoms at indices 3 and 26, and the inserted atom must be 5.54 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12Br8O8\n_chemical_formula_sum \"Ba12 Br8 O8\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12Br8O8Md\n_chemical_formula_sum \"Ba12 Br8 O8 Md1\"\n_cell_length_a 6.367137\n_cell_length_b 7.584598\n_cell_length_c 19.738796\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.152806 0.021985 1.0000\n Ba Ba2 1.0 0.25 0.694111 0.10863999999999999 1.0000\n Ba Ba3 1.0 0.75 0.048993 0.158552 1.0000\n Ba Ba4 1.0 0.25 0.548993 0.341448 1.0000\n Ba Ba5 1.0 0.75 0.194111 0.39135999999999993 1.0000\n Ba Ba6 1.0 0.75 0.652806 0.478015 1.0000\n Ba Ba7 1.0 0.25 0.347194 0.521985 1.0000\n Ba Ba8 1.0 0.25 0.805889 0.60864 1.0000\n Ba Ba9 1.0 0.75 0.451007 0.658552 1.0000\n Ba Ba10 1.0 0.25 0.951007 0.8414479999999999 1.0000\n Ba Ba11 1.0 0.75 0.305889 0.8913599999999999 1.0000\n Ba Ba12 1.0 0.75 0.847194 0.9780149999999999 1.0000\n Br Br1 1.0 0.75 0.418398 0.059259 1.0000\n Br Br2 1.0 0.25 0.22613 0.22697099999999998 1.0000\n Br Br3 1.0 0.75 0.72613 0.273029 1.0000\n Br Br4 1.0 0.25 0.918398 0.440741 1.0000\n Br Br5 1.0 0.75 0.081602 0.559259 1.0000\n Br Br6 1.0 0.25 0.27387 0.7269709999999999 1.0000\n Br Br7 1.0 0.75 0.77387 0.773029 1.0000\n Br Br8 1.0 0.25 0.581602 0.940741 1.0000\n O O1 1.0 0.499652 0.919771 0.079347 1.0000\n O O2 1.0 0.000348 0.919771 0.079347 1.0000\n O O3 1.0 0.999652 0.419771 0.420654 1.0000\n O O4 1.0 0.5003480000000001 0.419771 0.420654 1.0000\n O O5 1.0 0.499652 0.580229 0.579346 1.0000\n O O6 1.0 0.000348 0.580229 0.579346 1.0000\n O O7 1.0 0.999652 0.080229 0.920654 1.0000\n O O8 1.0 0.5003480000000001 0.080229 0.920654 1.0000\n Md Md1 1.0 0.5723503600000001 0.34742448 0.5905065799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7f7958d-bee1-4368-9178-4a6a21c35396", "mp_id": "mp-1202068", "action_prompt": "Insert a K atom in the line between atoms at indices 3 and 28, and the inserted atom must be 0.93 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16\"\n_cell_length_a 9.834666\n_cell_length_b 8.60705372\n_cell_length_c 15.214518379999998\n_cell_angle_alpha 57.278849029999996\n_cell_angle_beta 71.14343923\n_cell_angle_gamma 55.1580721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C1 1.0 0.6331789999999999 0.35789499999999996 0.58209 1.0000\n C C2 1.0 0.573164 0.14210499999999995 0.91791 1.0000\n C C3 1.0 0.3668209999999999 0.6421050000000004 0.41791 1.0000\n C C4 1.0 0.426836 0.857895 0.08209 1.0000\n C C5 1.0 0.024274999999999998 0.34823100000000007 0.286039 1.0000\n C C6 1.0 0.658544 0.15176900000000002 0.21396099999999998 1.0000\n C C7 1.0 0.9757249999999994 0.6517690000000006 0.713961 1.0000\n C C8 1.0 0.34145599999999976 0.8482310000000005 0.786039 1.0000\n S S1 1.0 0.6426419999999999 0.270378 0.49328700000000003 1.0000\n S S2 1.0 0.406307 0.22962200000000008 0.006713000000000001 1.0000\n S S3 1.0 0.357358 0.729622 0.506713 1.0000\n S S4 1.0 0.593693 0.770378 0.993287 1.0000\n S S5 1.0 0.05141899999999981 0.9113260000000006 0.366315 1.0000\n S S6 1.0 0.32905999999999996 0.588674 0.133685 1.0000\n S S7 1.0 0.9485809999999999 0.08867400000000003 0.633685 1.0000\n S S8 1.0 0.6709400000000002 0.41132600000000014 0.866315 1.0000\n I I1 1.0 0.799185 0.7341389999999999 0.39080600000000004 1.0000\n I I2 1.0 0.9241300000000001 0.7658610000000002 0.109194 1.0000\n I I3 1.0 0.20081500000000002 0.26586100000000007 0.609194 1.0000\n I I4 1.0 0.07587000000000006 0.23413899999999996 0.890806 1.0000\n N N1 1.0 0.7592690000000001 0.2446339999999999 0.64531 1.0000\n N N2 1.0 0.6492129999999998 0.255366 0.85469 1.0000\n N N3 1.0 0.24073099999999995 0.755366 0.35469 1.0000\n N N4 1.0 0.35078699999999985 0.7446340000000004 0.14531 1.0000\n N N5 1.0 0.5096639999999999 0.5340530000000003 0.585909 1.0000\n N N6 1.0 0.629626 0.9659470000000001 0.914091 1.0000\n N N7 1.0 0.49033599999999994 0.465947 0.414091 1.0000\n N N8 1.0 0.370374 0.034052999999999986 0.08590900000000001 1.0000\n N N9 1.0 0.050488 0.23254100000000008 0.37845599999999996 1.0000\n N N10 1.0 0.6614839999999997 0.26745900000000017 0.121544 1.0000\n N N11 1.0 0.949512 0.7674590000000001 0.621544 1.0000\n N N12 1.0 0.3385160000000001 0.7325409999999999 0.878456 1.0000\n N N13 1.0 0.020797000000000055 0.44107499999999994 0.18726 1.0000\n N N14 1.0 0.649132 0.058925000000000075 0.31273999999999996 1.0000\n N N15 1.0 0.9792029999999999 0.558925 0.81274 1.0000\n N N16 1.0 0.35086799999999985 0.941075 0.68726 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16K\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16 K1\"\n_cell_length_a 9.834666\n_cell_length_b 8.60705372\n_cell_length_c 15.214518379999998\n_cell_angle_alpha 57.278849029999996\n_cell_angle_beta 71.14343923\n_cell_angle_gamma 55.1580721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C1 1.0 0.6331789999999999 0.35789499999999996 0.58209 1.0000\n C C2 1.0 0.573164 0.14210499999999995 0.91791 1.0000\n C C3 1.0 0.3668209999999999 0.6421050000000004 0.41791 1.0000\n C C4 1.0 0.426836 0.857895 0.08209 1.0000\n C C5 1.0 0.024274999999999998 0.34823100000000007 0.286039 1.0000\n C C6 1.0 0.658544 0.15176900000000002 0.21396099999999998 1.0000\n C C7 1.0 0.9757249999999994 0.6517690000000006 0.713961 1.0000\n C C8 1.0 0.34145599999999976 0.8482310000000005 0.786039 1.0000\n S S1 1.0 0.6426419999999999 0.270378 0.49328700000000003 1.0000\n S S2 1.0 0.406307 0.22962200000000008 0.006713000000000001 1.0000\n S S3 1.0 0.357358 0.729622 0.506713 1.0000\n S S4 1.0 0.593693 0.770378 0.993287 1.0000\n S S5 1.0 0.05141899999999981 0.9113260000000006 0.366315 1.0000\n S S6 1.0 0.32905999999999996 0.588674 0.133685 1.0000\n S S7 1.0 0.9485809999999999 0.08867400000000003 0.633685 1.0000\n S S8 1.0 0.6709400000000002 0.41132600000000014 0.866315 1.0000\n I I1 1.0 0.799185 0.7341389999999999 0.39080600000000004 1.0000\n I I2 1.0 0.9241300000000001 0.7658610000000002 0.109194 1.0000\n I I3 1.0 0.20081500000000002 0.26586100000000007 0.609194 1.0000\n I I4 1.0 0.07587000000000006 0.23413899999999996 0.890806 1.0000\n N N1 1.0 0.7592690000000001 0.2446339999999999 0.64531 1.0000\n N N2 1.0 0.6492129999999998 0.255366 0.85469 1.0000\n N N3 1.0 0.24073099999999995 0.755366 0.35469 1.0000\n N N4 1.0 0.35078699999999985 0.7446340000000004 0.14531 1.0000\n N N5 1.0 0.5096639999999999 0.5340530000000003 0.585909 1.0000\n N N6 1.0 0.629626 0.9659470000000001 0.914091 1.0000\n N N7 1.0 0.49033599999999994 0.465947 0.414091 1.0000\n N N8 1.0 0.370374 0.034052999999999986 0.08590900000000001 1.0000\n N N9 1.0 0.050488 0.23254100000000008 0.37845599999999996 1.0000\n N N10 1.0 0.6614839999999997 0.26745900000000017 0.121544 1.0000\n N N11 1.0 0.949512 0.7674590000000001 0.621544 1.0000\n N N12 1.0 0.3385160000000001 0.7325409999999999 0.878456 1.0000\n N N13 1.0 0.020797000000000055 0.44107499999999994 0.18726 1.0000\n N N14 1.0 0.649132 0.058925000000000075 0.31273999999999996 1.0000\n N N15 1.0 0.9792029999999999 0.558925 0.81274 1.0000\n N N16 1.0 0.35086799999999985 0.941075 0.68726 1.0000\n K K1 1.0 0.5617337360000001 0.18679519599999997 0.848382978 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3318569-e53a-41e6-9992-ff744997af32", "mp_id": "mp-1211531", "action_prompt": "Insert a Ru atom in the line between atoms at indices 8 and 5, and the inserted atom must be 1.63 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3TaF6\n_chemical_formula_sum \"Li3 Ta1 F6\"\n_cell_length_a 5.84410831\n_cell_length_b 6.311450130000001\n_cell_length_c 7.63450276\n_cell_angle_alpha 82.69135836000001\n_cell_angle_beta 139.93362222000002\n_cell_angle_gamma 118.40085885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.595854 0.12273199999999994 0.759531 1.0000\n F F2 1.0 0.40414600000000006 0.8772679999999999 0.24046899999999996 1.0000\n F F3 1.0 0.2035169999999998 0.12410799999999991 0.8501839999999998 1.0000\n F F4 1.0 0.796483 0.875892 0.149816 1.0000\n F F5 1.0 0.5783169999999999 0.5683679999999999 0.7946429999999997 1.0000\n F F6 1.0 0.4216830000000001 0.431632 0.20535699999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3TaF6Ru\n_chemical_formula_sum \"Li3 Ta1 F6 Ru1\"\n_cell_length_a 5.84410831\n_cell_length_b 6.311450130000001\n_cell_length_c 7.63450276\n_cell_angle_alpha 82.69135836000001\n_cell_angle_beta 139.93362222000002\n_cell_angle_gamma 118.40085885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.595854 0.12273199999999994 0.759531 1.0000\n F F2 1.0 0.40414600000000006 0.8772679999999999 0.24046899999999996 1.0000\n F F3 1.0 0.2035169999999998 0.12410799999999991 0.8501839999999998 1.0000\n F F4 1.0 0.796483 0.875892 0.149816 1.0000\n F F5 1.0 0.5783169999999999 0.5683679999999999 0.7946429999999997 1.0000\n F F6 1.0 0.4216830000000001 0.431632 0.20535699999999996 1.0000\n Ru Ru1 1.0 0.507081061 0.6947080999999999 0.5679858339999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82a27fb0-35bb-4e4c-a1c9-852330082366", "mp_id": "mp-570105", "action_prompt": "Insert a No atom in the line between atoms at indices 23 and 1, and the inserted atom must be 0.61 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Pt2C8I4N8\n_chemical_formula_sum \"K4 Pt2 C8 I4 N8\"\n_cell_length_a 9.506457\n_cell_length_b 7.41999\n_cell_length_c 9.06048503\n_cell_angle_alpha 72.44232065\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.292989 0.469407 0.882764 1.0000\n K K2 1.0 0.792989 0.5305930000000003 0.6172359999999999 1.0000\n K K3 1.0 0.20701099999999995 0.46940699999999996 0.382764 1.0000\n K K4 1.0 0.707011 0.530593 0.117236 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.9578739999999998 0.803506 0.20312599999999997 1.0000\n C C2 1.0 0.96058 0.8020549999999999 0.893957 1.0000\n C C3 1.0 0.45787399999999995 0.196494 0.296874 1.0000\n C C4 1.0 0.03942 0.197945 0.106043 1.0000\n C C5 1.0 0.46057999999999993 0.19794499999999998 0.606043 1.0000\n C C6 1.0 0.53942 0.802055 0.393957 1.0000\n C C7 1.0 0.042126 0.19649400000000006 0.7968739999999999 1.0000\n C C8 1.0 0.542126 0.803506 0.703126 1.0000\n I I1 1.0 0.775835 0.10520300000000002 0.46798499999999993 1.0000\n I I2 1.0 0.7241649999999998 0.10520300000000005 0.967985 1.0000\n I I3 1.0 0.224165 0.8947969999999998 0.532015 1.0000\n I I4 1.0 0.275835 0.894797 0.032015 1.0000\n N N1 1.0 0.06671599999999998 0.31677200000000005 0.682041 1.0000\n N N2 1.0 0.43328399999999995 0.31677200000000005 0.182041 1.0000\n N N3 1.0 0.933284 0.6832279999999998 0.317959 1.0000\n N N4 1.0 0.566716 0.683228 0.817959 1.0000\n N N5 1.0 0.433823 0.316732 0.662292 1.0000\n N N6 1.0 0.566177 0.683268 0.337708 1.0000\n N N7 1.0 0.933823 0.683268 0.837708 1.0000\n N N8 1.0 0.06617699999999999 0.316732 0.162292 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Pt2C8I4N8No\n_chemical_formula_sum \"K4 Pt2 C8 I4 N8 No1\"\n_cell_length_a 9.506457\n_cell_length_b 7.41999\n_cell_length_c 9.06048503\n_cell_angle_alpha 72.44232065\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.292989 0.469407 0.882764 1.0000\n K K2 1.0 0.792989 0.5305930000000003 0.6172359999999999 1.0000\n K K3 1.0 0.20701099999999995 0.46940699999999996 0.382764 1.0000\n K K4 1.0 0.707011 0.530593 0.117236 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.9578739999999998 0.803506 0.20312599999999997 1.0000\n C C2 1.0 0.96058 0.8020549999999999 0.893957 1.0000\n C C3 1.0 0.45787399999999995 0.196494 0.296874 1.0000\n C C4 1.0 0.03942 0.197945 0.106043 1.0000\n C C5 1.0 0.46057999999999993 0.19794499999999998 0.606043 1.0000\n C C6 1.0 0.53942 0.802055 0.393957 1.0000\n C C7 1.0 0.042126 0.19649400000000006 0.7968739999999999 1.0000\n C C8 1.0 0.542126 0.803506 0.703126 1.0000\n I I1 1.0 0.775835 0.10520300000000002 0.46798499999999993 1.0000\n I I2 1.0 0.7241649999999998 0.10520300000000005 0.967985 1.0000\n I I3 1.0 0.224165 0.8947969999999998 0.532015 1.0000\n I I4 1.0 0.275835 0.894797 0.032015 1.0000\n N N1 1.0 0.06671599999999998 0.31677200000000005 0.682041 1.0000\n N N2 1.0 0.43328399999999995 0.31677200000000005 0.182041 1.0000\n N N3 1.0 0.933284 0.6832279999999998 0.317959 1.0000\n N N4 1.0 0.566716 0.683228 0.817959 1.0000\n N N5 1.0 0.433823 0.316732 0.662292 1.0000\n N N6 1.0 0.566177 0.683268 0.337708 1.0000\n N N7 1.0 0.933823 0.683268 0.837708 1.0000\n N N8 1.0 0.06617699999999999 0.316732 0.162292 1.0000\n No No1 1.0 0.608817656 0.6545651000000001 0.390259264 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5de4b98b-54c1-4298-ac3e-db2df594649c", "mp_id": "mp-1213837", "action_prompt": "Insert a Nb atom in the line between atoms at indices 4 and 2, and the inserted atom must be 2.84 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Hf2F14\n_chemical_formula_sum \"Ce2 Hf2 F14\"\n_cell_length_a 5.82544217\n_cell_length_b 6.23507996\n_cell_length_c 8.43986948\n_cell_angle_alpha 102.12410435\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.70038809 0.6610433700000001 0.68748475 1.0000\n Ce Ce2 1.0 0.20038809 0.33895663 0.31251525 1.0000\n Hf Hf1 1.0 0.7100328799999999 0.8083261899999999 0.22294662 1.0000\n Hf Hf2 1.0 0.21003288000000003 0.19167381 0.77705338 1.0000\n F F1 1.0 0.87650501 0.43859495000000004 0.47314175 1.0000\n F F2 1.0 0.37650501 0.56140505 0.52685825 1.0000\n F F3 1.0 0.42708257000000005 0.9441918600000001 0.77529602 1.0000\n F F4 1.0 0.92708257 0.05580814 0.22470398 1.0000\n F F5 1.0 0.9559656499999999 0.9726322400000003 0.76030833 1.0000\n F F6 1.0 0.45596565 0.027367759999999974 0.2396916699999999 1.0000\n F F7 1.0 0.00091442 0.44624811 0.78789471 1.0000\n F F8 1.0 0.50091442 0.55375189 0.21210529 1.0000\n F F9 1.0 0.7027047700000001 0.75599689 0.9829517499999999 1.0000\n F F10 1.0 0.20270477 0.24400311 0.01704825 1.0000\n F F11 1.0 0.71514117 0.8600108 0.46400925 1.0000\n F F12 1.0 0.21514117 0.13998920000000006 0.53599075 1.0000\n F F13 1.0 0.48762345000000007 0.38175912000000006 0.78500901 1.0000\n F F14 1.0 0.98762345 0.61824088 0.21499099 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Hf2F14Nb\n_chemical_formula_sum \"Ce2 Hf2 F14 Nb1\"\n_cell_length_a 5.82544217\n_cell_length_b 6.23507996\n_cell_length_c 8.43986948\n_cell_angle_alpha 102.12410435\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.70038809 0.6610433700000001 0.68748475 1.0000\n Ce Ce2 1.0 0.20038809 0.33895663 0.31251525 1.0000\n Hf Hf1 1.0 0.7100328799999999 0.8083261899999999 0.22294662 1.0000\n Hf Hf2 1.0 0.21003288000000003 0.19167381 0.77705338 1.0000\n F F1 1.0 0.87650501 0.43859495000000004 0.47314175 1.0000\n F F2 1.0 0.37650501 0.56140505 0.52685825 1.0000\n F F3 1.0 0.42708257000000005 0.9441918600000001 0.77529602 1.0000\n F F4 1.0 0.92708257 0.05580814 0.22470398 1.0000\n F F5 1.0 0.9559656499999999 0.9726322400000003 0.76030833 1.0000\n F F6 1.0 0.45596565 0.027367759999999974 0.2396916699999999 1.0000\n F F7 1.0 0.00091442 0.44624811 0.78789471 1.0000\n F F8 1.0 0.50091442 0.55375189 0.21210529 1.0000\n F F9 1.0 0.7027047700000001 0.75599689 0.9829517499999999 1.0000\n F F10 1.0 0.20270477 0.24400311 0.01704825 1.0000\n F F11 1.0 0.71514117 0.8600108 0.46400925 1.0000\n F F12 1.0 0.21514117 0.13998920000000006 0.53599075 1.0000\n F F13 1.0 0.48762345000000007 0.38175912000000006 0.78500901 1.0000\n F F14 1.0 0.98762345 0.61824088 0.21499099 1.0000\n Nb Nb1 1.0 0.7439931945199999 0.73290101704 0.27398642652000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f07fc39c-f126-4e1e-ada6-13626dd92513", "mp_id": "mp-1046426", "action_prompt": "Insert a Ca atom in the line between atoms at indices 23 and 21, and the inserted atom must be 1.00 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2V2Zn2P4O16\n_chemical_formula_sum \"Sr2 V2 Zn2 P4 O16\"\n_cell_length_a 5.53321927\n_cell_length_b 7.043239259999999\n_cell_length_c 9.522283399999997\n_cell_angle_alpha 110.93407687000001\n_cell_angle_beta 101.57921933\n_cell_angle_gamma 98.14936339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.245487 0.798057 0.046578 1.0000\n Sr Sr2 1.0 0.754513 0.20194300000000004 0.953422 1.0000\n V V1 1.0 0.63964 0.850707 0.561479 1.0000\n V V2 1.0 0.36036 0.14929299999999995 0.438521 1.0000\n Zn Zn1 1.0 0.993976 0.378479 0.646785 1.0000\n Zn Zn2 1.0 0.00602399999999999 0.621521 0.353215 1.0000\n P P1 1.0 0.39015299999999997 0.422502 0.231605 1.0000\n P P2 1.0 0.6098469999999999 0.577498 0.768395 1.0000\n P P3 1.0 0.839475 0.021766999999999953 0.300617 1.0000\n P P4 1.0 0.160525 0.978233 0.699383 1.0000\n O O1 1.0 0.807473 0.5548310000000001 0.897553 1.0000\n O O2 1.0 0.6637499999999998 0.475648 0.213757 1.0000\n O O3 1.0 0.6664299999999999 0.7991469999999997 0.770282 1.0000\n O O4 1.0 0.9594439999999999 0.118248 0.700271 1.0000\n O O5 1.0 0.33624999999999994 0.5243519999999998 0.786243 1.0000\n O O6 1.0 0.002333000000000004 0.753855 0.578001 1.0000\n O O7 1.0 0.9976669999999999 0.246145 0.421999 1.0000\n O O8 1.0 0.2630979999999997 0.9933659999999996 0.864344 1.0000\n O O9 1.0 0.33357 0.200853 0.229718 1.0000\n O O10 1.0 0.7369019999999997 0.006633999999999998 0.135656 1.0000\n O O11 1.0 0.192527 0.445169 0.102447 1.0000\n O O12 1.0 0.3620299999999999 0.582943 0.390466 1.0000\n O O13 1.0 0.63797 0.417057 0.609534 1.0000\n O O14 1.0 0.6212149999999996 0.950705 0.365335 1.0000\n O O15 1.0 0.040555999999999946 0.8817519999999998 0.299729 1.0000\n O O16 1.0 0.37878499999999987 0.049294999999999964 0.634665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2V2Zn2P4O16Ca\n_chemical_formula_sum \"Sr2 V2 Zn2 P4 O16 Ca1\"\n_cell_length_a 5.53321927\n_cell_length_b 7.043239259999999\n_cell_length_c 9.522283399999997\n_cell_angle_alpha 110.93407687000001\n_cell_angle_beta 101.57921933\n_cell_angle_gamma 98.14936339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.245487 0.798057 0.046578 1.0000\n Sr Sr2 1.0 0.754513 0.20194300000000004 0.953422 1.0000\n V V1 1.0 0.63964 0.850707 0.561479 1.0000\n V V2 1.0 0.36036 0.14929299999999995 0.438521 1.0000\n Zn Zn1 1.0 0.993976 0.378479 0.646785 1.0000\n Zn Zn2 1.0 0.00602399999999999 0.621521 0.353215 1.0000\n P P1 1.0 0.39015299999999997 0.422502 0.231605 1.0000\n P P2 1.0 0.6098469999999999 0.577498 0.768395 1.0000\n P P3 1.0 0.839475 0.021766999999999953 0.300617 1.0000\n P P4 1.0 0.160525 0.978233 0.699383 1.0000\n O O1 1.0 0.807473 0.5548310000000001 0.897553 1.0000\n O O2 1.0 0.6637499999999998 0.475648 0.213757 1.0000\n O O3 1.0 0.6664299999999999 0.7991469999999997 0.770282 1.0000\n O O4 1.0 0.9594439999999999 0.118248 0.700271 1.0000\n O O5 1.0 0.33624999999999994 0.5243519999999998 0.786243 1.0000\n O O6 1.0 0.002333000000000004 0.753855 0.578001 1.0000\n O O7 1.0 0.9976669999999999 0.246145 0.421999 1.0000\n O O8 1.0 0.2630979999999997 0.9933659999999996 0.864344 1.0000\n O O9 1.0 0.33357 0.200853 0.229718 1.0000\n O O10 1.0 0.7369019999999997 0.006633999999999998 0.135656 1.0000\n O O11 1.0 0.192527 0.445169 0.102447 1.0000\n O O12 1.0 0.3620299999999999 0.582943 0.390466 1.0000\n O O13 1.0 0.63797 0.417057 0.609534 1.0000\n O O14 1.0 0.6212149999999996 0.950705 0.365335 1.0000\n O O15 1.0 0.040555999999999946 0.8817519999999998 0.299729 1.0000\n O O16 1.0 0.37878499999999987 0.049294999999999964 0.634665 1.0000\n Ca Ca1 1.0 0.5312778049999998 0.823091586 0.37405545700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96916cca-95d9-4190-afab-3e4e34b8660a", "mp_id": "mp-1208448", "action_prompt": "Insert a As atom in the line between atoms at indices 8 and 10, and the inserted atom must be 3.84 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Ga12Ag\n_chemical_formula_sum \"Tb4 Ga12 Ag1\"\n_cell_length_a 7.47914003\n_cell_length_b 7.47914121\n_cell_length_c 7.47914121\n_cell_angle_alpha 109.47123338999998\n_cell_angle_beta 109.47121744\n_cell_angle_gamma 109.47121744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga1 1.0 0.49999999999999994 0.75 0.25 1.0000\n Ga Ga2 1.0 0.49999999999999994 0.25 0.75 1.0000\n Ga Ga3 1.0 0.24999999999999997 0.49999999999999994 0.75 1.0000\n Ga Ga4 1.0 0.75 0.49999999999999994 0.25 1.0000\n Ga Ga5 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.25 0.75 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.0 0.30664696 0.30664696 1.0000\n Ga Ga8 1.0 5.937704175463374e-17 0.69335304 0.6933530400000001 1.0000\n Ga Ga9 1.0 0.30664695999999986 0.0 0.30664696 1.0000\n Ga Ga10 1.0 0.69335304 6.297885212948987e-17 0.6933530400000001 1.0000\n Ga Ga11 1.0 0.30664695999999986 0.30664696 0.0 1.0000\n Ga Ga12 1.0 0.69335304 0.69335304 0.0 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Ga12AgAs\n_chemical_formula_sum \"Tb4 Ga12 Ag1 As1\"\n_cell_length_a 7.47914003\n_cell_length_b 7.47914121\n_cell_length_c 7.47914121\n_cell_angle_alpha 109.47123338999998\n_cell_angle_beta 109.47121744\n_cell_angle_gamma 109.47121744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga1 1.0 0.49999999999999994 0.75 0.25 1.0000\n Ga Ga2 1.0 0.49999999999999994 0.25 0.75 1.0000\n Ga Ga3 1.0 0.24999999999999997 0.49999999999999994 0.75 1.0000\n Ga Ga4 1.0 0.75 0.49999999999999994 0.25 1.0000\n Ga Ga5 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.25 0.75 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.0 0.30664696 0.30664696 1.0000\n Ga Ga8 1.0 5.937704175463374e-17 0.69335304 0.6933530400000001 1.0000\n Ga Ga9 1.0 0.30664695999999986 0.0 0.30664696 1.0000\n Ga Ga10 1.0 0.69335304 6.297885212948987e-17 0.6933530400000001 1.0000\n Ga Ga11 1.0 0.30664695999999986 0.30664696 0.0 1.0000\n Ga Ga12 1.0 0.69335304 0.69335304 0.0 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.22650000000000006 0.28953957808 0.36503957808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47de1e9f-8158-40c6-a643-fa13fa810181", "mp_id": "mp-758121", "action_prompt": "Insert a Nh atom in the line between atoms at indices 20 and 6, and the inserted atom must be 3.45 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4C6O18\n_chemical_formula_sum \"Fe4 C6 O18\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4C6O18Nh\n_chemical_formula_sum \"Fe4 C6 O18 Nh1\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n Nh Nh1 1.0 0.615693642 0.38731912000000007 0.531917018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e59af69c-4057-4427-afbc-d3c71d76f14d", "mp_id": "mp-1211422", "action_prompt": "Insert a Cn atom in the line between atoms at indices 5 and 8, and the inserted atom must be 2.37 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Pt2Br6N2\n_chemical_formula_sum \"K2 Pt2 Br6 N2\"\n_cell_length_a 9.58838848\n_cell_length_b 9.58838848\n_cell_length_c 9.787549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 152.24681613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.8419279999999999 0.158072 0.75 1.0000\n Pt Pt2 1.0 0.15807199999999985 0.8419279999999999 0.24999999999999994 1.0000\n Br Br1 1.0 0.9842399999999999 0.01576 0.75 1.0000\n Br Br2 1.0 0.015759999999999857 0.9842399999999999 0.24999999999999994 1.0000\n Br Br3 1.0 0.854431 0.145569 0.0024459999999999994 1.0000\n Br Br4 1.0 0.14556899999999978 0.8544309999999999 0.997554 1.0000\n Br Br5 1.0 0.14556899999999978 0.8544309999999999 0.5024459999999998 1.0000\n Br Br6 1.0 0.854431 0.145569 0.4975539999999999 1.0000\n N N1 1.0 0.7483199999999999 0.25168 0.75 1.0000\n N N2 1.0 0.2516799999999999 0.7483199999999999 0.24999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Pt2Br6N2Cn\n_chemical_formula_sum \"K2 Pt2 Br6 N2 Cn1\"\n_cell_length_a 9.58838848\n_cell_length_b 9.58838848\n_cell_length_c 9.787549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 152.24681613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n K K2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pt Pt1 1.0 0.8419279999999999 0.158072 0.75 1.0000\n Pt Pt2 1.0 0.15807199999999985 0.8419279999999999 0.24999999999999994 1.0000\n Br Br1 1.0 0.9842399999999999 0.01576 0.75 1.0000\n Br Br2 1.0 0.015759999999999857 0.9842399999999999 0.24999999999999994 1.0000\n Br Br3 1.0 0.854431 0.145569 0.0024459999999999994 1.0000\n Br Br4 1.0 0.14556899999999978 0.8544309999999999 0.997554 1.0000\n Br Br5 1.0 0.14556899999999978 0.8544309999999999 0.5024459999999998 1.0000\n Br Br6 1.0 0.854431 0.145569 0.4975539999999999 1.0000\n N N1 1.0 0.7483199999999999 0.25168 0.75 1.0000\n N N2 1.0 0.2516799999999999 0.7483199999999999 0.24999999999999994 1.0000\n Cn Cn1 1.0 0.10467916499999981 0.8953208349999998 0.42292550999999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fdac0f3-bd32-4ec0-a29f-3fb8f0ab698e", "mp_id": "mp-532443", "action_prompt": "Insert a Tc atom in the line between atoms at indices 9 and 2, and the inserted atom must be 0.86 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10V10Cl32\n_chemical_formula_sum \"Li10 V10 Cl32\"\n_cell_length_a 12.74943518\n_cell_length_b 12.74943518\n_cell_length_c 7.362862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.54370111000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.991602 0.508398 0.009022 1.0000\n Li Li2 1.0 0.690165 0.809835 0.762608 1.0000\n Li Li3 1.0 0.1905280000000001 0.809405 0.263721 1.0000\n Li Li4 1.0 0.690595 0.3094720000000001 0.263721 1.0000\n Li Li5 1.0 0.997814 0.002186 0.4999999999999998 1.0000\n Li Li6 1.0 0.19059500000000004 0.8094720000000001 0.736279 1.0000\n Li Li7 1.0 0.6905280000000001 0.309405 0.736279 1.0000\n Li Li8 1.0 0.4916020000000001 0.008398 0.990978 1.0000\n Li Li9 1.0 0.190165 0.309835 0.2373919999999999 1.0000\n Li Li10 1.0 0.49781400000000003 0.5021860000000001 0.4999999999999998 1.0000\n V V1 1.0 0.6884540000000001 0.564713 0.9986789999999999 1.0000\n V V2 1.0 0.9352870000000001 0.811546 0.9986789999999999 1.0000\n V V3 1.0 0.6884430000000001 0.811557 0.24448799999999993 1.0000\n V V4 1.0 0.18913600000000003 0.568433 0.499113 1.0000\n V V5 1.0 0.431567 0.810864 0.500887 1.0000\n V V6 1.0 0.689136 0.068433 0.500887 1.0000\n V V7 1.0 0.9315670000000003 0.31086400000000003 0.499113 1.0000\n V V8 1.0 0.18844300000000003 0.311557 0.7555119999999999 1.0000\n V V9 1.0 0.435287 0.311546 0.001321 1.0000\n V V10 1.0 0.188454 0.064713 0.001321 1.0000\n Cl Cl1 1.0 0.8116460000000002 0.6883540000000001 0.7772879999999996 1.0000\n Cl Cl2 1.0 0.5767520000000003 0.6887350000000002 0.011327999999999994 1.0000\n Cl Cl3 1.0 0.811265 0.9232480000000001 0.011327999999999994 1.0000\n Cl Cl4 1.0 0.807587 0.692413 0.232163 1.0000\n Cl Cl5 1.0 0.567309 0.932691 0.2667 1.0000\n Cl Cl6 1.0 0.8140730000000002 0.18621 0.274853 1.0000\n Cl Cl7 1.0 0.31379 0.685927 0.274853 1.0000\n Cl Cl8 1.0 0.7975040000000002 0.934066 0.49297899999999983 1.0000\n Cl Cl9 1.0 0.5659340000000002 0.7024970000000003 0.49297899999999983 1.0000\n Cl Cl10 1.0 0.07589800000000005 0.683645 0.501089 1.0000\n Cl Cl11 1.0 0.575898 0.183645 0.4989109999999999 1.0000\n Cl Cl12 1.0 0.816355 0.4241020000000001 0.501089 1.0000\n Cl Cl13 1.0 0.316355 0.924102 0.4989109999999999 1.0000\n Cl Cl14 1.0 0.31407300000000005 0.68621 0.725147 1.0000\n Cl Cl15 1.0 0.81379 0.185927 0.725147 1.0000\n Cl Cl16 1.0 0.5645770000000002 0.9354230000000002 0.725964 1.0000\n Cl Cl17 1.0 0.061973999999999994 0.937279 0.772439 1.0000\n Cl Cl18 1.0 0.562721 0.4380260000000001 0.772439 1.0000\n Cl Cl19 1.0 0.307587 0.192413 0.767837 1.0000\n Cl Cl20 1.0 0.297196 0.93817 0.9985089999999996 1.0000\n Cl Cl21 1.0 0.797196 0.4381700000000001 0.001491 1.0000\n Cl Cl22 1.0 0.061830000000000024 0.702804 0.001491 1.0000\n Cl Cl23 1.0 0.56183 0.20280400000000004 0.9985089999999996 1.0000\n Cl Cl24 1.0 0.076752 0.188735 0.9886719999999997 1.0000\n Cl Cl25 1.0 0.3112650000000001 0.4232480000000001 0.9886719999999997 1.0000\n Cl Cl26 1.0 0.311646 0.188354 0.2227119999999999 1.0000\n Cl Cl27 1.0 0.06272100000000012 0.9380260000000002 0.22756099999999993 1.0000\n Cl Cl28 1.0 0.561974 0.437279 0.22756099999999993 1.0000\n Cl Cl29 1.0 0.06457700000000005 0.43542300000000006 0.274036 1.0000\n Cl Cl30 1.0 0.297504 0.434066 0.507021 1.0000\n Cl Cl31 1.0 0.06593400000000003 0.20249700000000004 0.507021 1.0000\n Cl Cl32 1.0 0.067309 0.432691 0.7332999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10V10Cl32Tc\n_chemical_formula_sum \"Li10 V10 Cl32 Tc1\"\n_cell_length_a 12.74943518\n_cell_length_b 12.74943518\n_cell_length_c 7.362862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.54370111000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.991602 0.508398 0.009022 1.0000\n Li Li2 1.0 0.690165 0.809835 0.762608 1.0000\n Li Li3 1.0 0.1905280000000001 0.809405 0.263721 1.0000\n Li Li4 1.0 0.690595 0.3094720000000001 0.263721 1.0000\n Li Li5 1.0 0.997814 0.002186 0.4999999999999998 1.0000\n Li Li6 1.0 0.19059500000000004 0.8094720000000001 0.736279 1.0000\n Li Li7 1.0 0.6905280000000001 0.309405 0.736279 1.0000\n Li Li8 1.0 0.4916020000000001 0.008398 0.990978 1.0000\n Li Li9 1.0 0.190165 0.309835 0.2373919999999999 1.0000\n Li Li10 1.0 0.49781400000000003 0.5021860000000001 0.4999999999999998 1.0000\n V V1 1.0 0.6884540000000001 0.564713 0.9986789999999999 1.0000\n V V2 1.0 0.9352870000000001 0.811546 0.9986789999999999 1.0000\n V V3 1.0 0.6884430000000001 0.811557 0.24448799999999993 1.0000\n V V4 1.0 0.18913600000000003 0.568433 0.499113 1.0000\n V V5 1.0 0.431567 0.810864 0.500887 1.0000\n V V6 1.0 0.689136 0.068433 0.500887 1.0000\n V V7 1.0 0.9315670000000003 0.31086400000000003 0.499113 1.0000\n V V8 1.0 0.18844300000000003 0.311557 0.7555119999999999 1.0000\n V V9 1.0 0.435287 0.311546 0.001321 1.0000\n V V10 1.0 0.188454 0.064713 0.001321 1.0000\n Cl Cl1 1.0 0.8116460000000002 0.6883540000000001 0.7772879999999996 1.0000\n Cl Cl2 1.0 0.5767520000000003 0.6887350000000002 0.011327999999999994 1.0000\n Cl Cl3 1.0 0.811265 0.9232480000000001 0.011327999999999994 1.0000\n Cl Cl4 1.0 0.807587 0.692413 0.232163 1.0000\n Cl Cl5 1.0 0.567309 0.932691 0.2667 1.0000\n Cl Cl6 1.0 0.8140730000000002 0.18621 0.274853 1.0000\n Cl Cl7 1.0 0.31379 0.685927 0.274853 1.0000\n Cl Cl8 1.0 0.7975040000000002 0.934066 0.49297899999999983 1.0000\n Cl Cl9 1.0 0.5659340000000002 0.7024970000000003 0.49297899999999983 1.0000\n Cl Cl10 1.0 0.07589800000000005 0.683645 0.501089 1.0000\n Cl Cl11 1.0 0.575898 0.183645 0.4989109999999999 1.0000\n Cl Cl12 1.0 0.816355 0.4241020000000001 0.501089 1.0000\n Cl Cl13 1.0 0.316355 0.924102 0.4989109999999999 1.0000\n Cl Cl14 1.0 0.31407300000000005 0.68621 0.725147 1.0000\n Cl Cl15 1.0 0.81379 0.185927 0.725147 1.0000\n Cl Cl16 1.0 0.5645770000000002 0.9354230000000002 0.725964 1.0000\n Cl Cl17 1.0 0.061973999999999994 0.937279 0.772439 1.0000\n Cl Cl18 1.0 0.562721 0.4380260000000001 0.772439 1.0000\n Cl Cl19 1.0 0.307587 0.192413 0.767837 1.0000\n Cl Cl20 1.0 0.297196 0.93817 0.9985089999999996 1.0000\n Cl Cl21 1.0 0.797196 0.4381700000000001 0.001491 1.0000\n Cl Cl22 1.0 0.061830000000000024 0.702804 0.001491 1.0000\n Cl Cl23 1.0 0.56183 0.20280400000000004 0.9985089999999996 1.0000\n Cl Cl24 1.0 0.076752 0.188735 0.9886719999999997 1.0000\n Cl Cl25 1.0 0.3112650000000001 0.4232480000000001 0.9886719999999997 1.0000\n Cl Cl26 1.0 0.311646 0.188354 0.2227119999999999 1.0000\n Cl Cl27 1.0 0.06272100000000012 0.9380260000000002 0.22756099999999993 1.0000\n Cl Cl28 1.0 0.561974 0.437279 0.22756099999999993 1.0000\n Cl Cl29 1.0 0.06457700000000005 0.43542300000000006 0.274036 1.0000\n Cl Cl30 1.0 0.297504 0.434066 0.507021 1.0000\n Cl Cl31 1.0 0.06593400000000003 0.20249700000000004 0.507021 1.0000\n Cl Cl32 1.0 0.067309 0.432691 0.7332999999999998 1.0000\n Tc Tc1 1.0 0.4581741060000001 0.5418172510000001 0.46952000899999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35b1a177-0a88-4636-a664-5b607065eec4", "mp_id": "mp-1195795", "action_prompt": "Insert a Bh atom in the line between atoms at indices 2 and 21, and the inserted atom must be 2.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Y11S22\n_chemical_formula_sum \"La4 Y11 S22\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Y11S22Bh\n_chemical_formula_sum \"La4 Y11 S22 Bh1\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n Bh Bh1 1.0 0.4141745889999999 0.41417458900000004 0.56399678 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "88237172-ddb2-4fe0-b422-ffbdf63379e0", "mp_id": "mp-1245465", "action_prompt": "Insert a Fe atom in the line between atoms at indices 21 and 14, and the inserted atom must be 1.47 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb12Mo2N8\n_chemical_formula_sum \"Rb12 Mo2 N8\"\n_cell_length_a 8.548138\n_cell_length_b 8.548138\n_cell_length_c 7.221961\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.702389 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.0 0.7976110000000002 1.0000\n Rb Rb3 1.0 0.4999999999999999 0.0 0.297611 1.0000\n Rb Rb4 1.0 0.0 0.4999999999999999 0.20238900000000004 1.0000\n Rb Rb5 1.0 0.20488 0.20488 0.49999999999999994 1.0000\n Rb Rb6 1.0 0.79512 0.79512 0.49999999999999994 1.0000\n Rb Rb7 1.0 0.70488 0.70488 0.0 1.0000\n Rb Rb8 1.0 0.29512 0.29512 0.0 1.0000\n Rb Rb9 1.0 0.79512 0.20488 0.49999999999999994 1.0000\n Rb Rb10 1.0 0.20488 0.79512 0.49999999999999994 1.0000\n Rb Rb11 1.0 0.29512 0.70488 0.0 1.0000\n Rb Rb12 1.0 0.70488 0.29512 0.0 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.310393 0.4999999999999999 0.356521 1.0000\n N N2 1.0 0.689607 0.4999999999999999 0.356521 1.0000\n N N3 1.0 0.810393 0.0 0.143479 1.0000\n N N4 1.0 0.189607 0.0 0.143479 1.0000\n N N5 1.0 0.4999999999999999 0.310393 0.643479 1.0000\n N N6 1.0 0.4999999999999999 0.689607 0.643479 1.0000\n N N7 1.0 0.0 0.810393 0.8565210000000002 1.0000\n N N8 1.0 0.0 0.189607 0.8565210000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb12Mo2N8Fe\n_chemical_formula_sum \"Rb12 Mo2 N8 Fe1\"\n_cell_length_a 8.548138\n_cell_length_b 8.548138\n_cell_length_c 7.221961\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.702389 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.0 0.7976110000000002 1.0000\n Rb Rb3 1.0 0.4999999999999999 0.0 0.297611 1.0000\n Rb Rb4 1.0 0.0 0.4999999999999999 0.20238900000000004 1.0000\n Rb Rb5 1.0 0.20488 0.20488 0.49999999999999994 1.0000\n Rb Rb6 1.0 0.79512 0.79512 0.49999999999999994 1.0000\n Rb Rb7 1.0 0.70488 0.70488 0.0 1.0000\n Rb Rb8 1.0 0.29512 0.29512 0.0 1.0000\n Rb Rb9 1.0 0.79512 0.20488 0.49999999999999994 1.0000\n Rb Rb10 1.0 0.20488 0.79512 0.49999999999999994 1.0000\n Rb Rb11 1.0 0.29512 0.70488 0.0 1.0000\n Rb Rb12 1.0 0.70488 0.29512 0.0 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.310393 0.4999999999999999 0.356521 1.0000\n N N2 1.0 0.689607 0.4999999999999999 0.356521 1.0000\n N N3 1.0 0.810393 0.0 0.143479 1.0000\n N N4 1.0 0.189607 0.0 0.143479 1.0000\n N N5 1.0 0.4999999999999999 0.310393 0.643479 1.0000\n N N6 1.0 0.4999999999999999 0.689607 0.643479 1.0000\n N N7 1.0 0.0 0.810393 0.8565210000000002 1.0000\n N N8 1.0 0.0 0.189607 0.8565210000000002 1.0000\n Fe Fe1 1.0 0.08753082599999999 0.277137826 0.7155210000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13078a89-e935-42fb-9b6f-302a4449d816", "mp_id": "mp-758815", "action_prompt": "Insert a Am atom in the line between atoms at indices 21 and 42, and the inserted atom must be 5.55 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4P16O48\n_chemical_formula_sum \"Li8 Mn4 P16 O48\"\n_cell_length_a 11.142329\n_cell_length_b 7.490572\n_cell_length_c 13.21386225\n_cell_angle_alpha 74.52130082\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.903029 0.6284919999999997 0.262342 1.0000\n Li Li2 1.0 0.403029 0.37150799999999995 0.237658 1.0000\n Li Li3 1.0 0.056917 0.3367820000000001 0.469427 1.0000\n Li Li4 1.0 0.556917 0.663218 0.030573 1.0000\n Li Li5 1.0 0.44308300000000006 0.336782 0.969427 1.0000\n Li Li6 1.0 0.943083 0.663218 0.530573 1.0000\n Li Li7 1.0 0.596971 0.6284919999999997 0.762342 1.0000\n Li Li8 1.0 0.096971 0.37150800000000006 0.737658 1.0000\n Mn Mn1 1.0 0.740402 0.02966200000000009 0.6677039999999999 1.0000\n Mn Mn2 1.0 0.240402 0.970338 0.832296 1.0000\n Mn Mn3 1.0 0.7595980000000001 0.029662000000000015 0.16770399999999996 1.0000\n Mn Mn4 1.0 0.259598 0.9703379999999999 0.3322959999999999 1.0000\n P P1 1.0 0.27502 0.9630139999999999 0.081609 1.0000\n P P2 1.0 0.616211 0.631244 0.298234 1.0000\n P P3 1.0 0.254703 0.5978829999999999 0.024109 1.0000\n P P4 1.0 0.754703 0.402117 0.475891 1.0000\n P P5 1.0 0.72498 0.03698600000000014 0.9183909999999997 1.0000\n P P6 1.0 0.116211 0.368756 0.20176599999999997 1.0000\n P P7 1.0 0.955353 0.990881 0.8235479999999998 1.0000\n P P8 1.0 0.455353 0.009118999999999943 0.676452 1.0000\n P P9 1.0 0.77502 0.03698600000000002 0.41839099999999996 1.0000\n P P10 1.0 0.22498000000000004 0.9630139999999998 0.581609 1.0000\n P P11 1.0 0.544647 0.990881 0.323548 1.0000\n P P12 1.0 0.044647 0.009119000000000004 0.176452 1.0000\n P P13 1.0 0.883789 0.631244 0.7982339999999999 1.0000\n P P14 1.0 0.245297 0.597883 0.524109 1.0000\n P P15 1.0 0.7452970000000001 0.40211700000000006 0.9758909999999998 1.0000\n P P16 1.0 0.383789 0.368756 0.701766 1.0000\n O O1 1.0 0.24189000000000002 0.750579 0.088299 1.0000\n O O2 1.0 0.646923 0.5355189999999999 0.421422 1.0000\n O O3 1.0 0.547726 0.509145 0.246231 1.0000\n O O4 1.0 0.8767720000000001 0.49689799999999995 0.44813 1.0000\n O O5 1.0 0.725483 0.32537199999999994 0.589418 1.0000\n O O6 1.0 0.376772 0.503102 0.05186999999999999 1.0000\n O O7 1.0 0.268449 0.280863 0.753065 1.0000\n O O8 1.0 0.477445 0.21719400000000003 0.684048 1.0000\n O O9 1.0 0.047726 0.490855 0.253769 1.0000\n O O10 1.0 0.659767 0.03596499999999995 0.820266 1.0000\n O O11 1.0 0.330869 0.05675700000000004 0.976228 1.0000\n O O12 1.0 0.146923 0.464481 0.07857799999999998 1.0000\n O O13 1.0 0.74189 0.24942099999999998 0.411701 1.0000\n O O14 1.0 0.068422 0.06123300000000005 0.8617729999999999 1.0000\n O O15 1.0 0.857995 0.952096 0.917807 1.0000\n O O16 1.0 0.904416 0.1057510000000001 0.7220799999999998 1.0000\n O O17 1.0 0.404416 0.894249 0.77792 1.0000\n O O18 1.0 0.774517 0.325372 0.089418 1.0000\n O O19 1.0 0.357995 0.04790399999999998 0.582193 1.0000\n O O20 1.0 0.568422 0.9387670000000001 0.638227 1.0000\n O O21 1.0 0.231551 0.280863 0.253065 1.0000\n O O22 1.0 0.022555 0.217194 0.184048 1.0000\n O O23 1.0 0.830869 0.943243 0.523772 1.0000\n O O24 1.0 0.159767 0.9640349999999999 0.679734 1.0000\n O O25 1.0 0.840233 0.03596500000000001 0.320266 1.0000\n O O26 1.0 0.169131 0.05675700000000004 0.47622799999999993 1.0000\n O O27 1.0 0.9774450000000001 0.782806 0.815952 1.0000\n O O28 1.0 0.768449 0.719137 0.7469349999999999 1.0000\n O O29 1.0 0.431578 0.06123299999999999 0.361773 1.0000\n O O30 1.0 0.642005 0.952096 0.417807 1.0000\n O O31 1.0 0.225483 0.6746279999999993 0.910582 1.0000\n O O32 1.0 0.595584 0.105751 0.22207999999999997 1.0000\n O O33 1.0 0.09558400000000002 0.894249 0.27792 1.0000\n O O34 1.0 0.142005 0.047904 0.082193 1.0000\n O O35 1.0 0.931578 0.938767 0.138227 1.0000\n O O36 1.0 0.25811 0.750579 0.588299 1.0000\n O O37 1.0 0.853077 0.5355190000000001 0.921422 1.0000\n O O38 1.0 0.669131 0.943243 0.023772 1.0000\n O O39 1.0 0.340233 0.964035 0.179734 1.0000\n O O40 1.0 0.952274 0.509145 0.746231 1.0000\n O O41 1.0 0.522555 0.7828059999999996 0.315952 1.0000\n O O42 1.0 0.731551 0.719137 0.246935 1.0000\n O O43 1.0 0.623228 0.4968980000000001 0.9481299999999998 1.0000\n O O44 1.0 0.274517 0.674628 0.410582 1.0000\n O O45 1.0 0.123228 0.5031019999999997 0.55187 1.0000\n O O46 1.0 0.45227400000000006 0.490855 0.7537689999999999 1.0000\n O O47 1.0 0.353077 0.464481 0.578578 1.0000\n O O48 1.0 0.7581100000000001 0.24942100000000003 0.911701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4P16O48Am\n_chemical_formula_sum \"Li8 Mn4 P16 O48 Am1\"\n_cell_length_a 11.142329\n_cell_length_b 7.490572\n_cell_length_c 13.21386225\n_cell_angle_alpha 74.52130082\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.903029 0.6284919999999997 0.262342 1.0000\n Li Li2 1.0 0.403029 0.37150799999999995 0.237658 1.0000\n Li Li3 1.0 0.056917 0.3367820000000001 0.469427 1.0000\n Li Li4 1.0 0.556917 0.663218 0.030573 1.0000\n Li Li5 1.0 0.44308300000000006 0.336782 0.969427 1.0000\n Li Li6 1.0 0.943083 0.663218 0.530573 1.0000\n Li Li7 1.0 0.596971 0.6284919999999997 0.762342 1.0000\n Li Li8 1.0 0.096971 0.37150800000000006 0.737658 1.0000\n Mn Mn1 1.0 0.740402 0.02966200000000009 0.6677039999999999 1.0000\n Mn Mn2 1.0 0.240402 0.970338 0.832296 1.0000\n Mn Mn3 1.0 0.7595980000000001 0.029662000000000015 0.16770399999999996 1.0000\n Mn Mn4 1.0 0.259598 0.9703379999999999 0.3322959999999999 1.0000\n P P1 1.0 0.27502 0.9630139999999999 0.081609 1.0000\n P P2 1.0 0.616211 0.631244 0.298234 1.0000\n P P3 1.0 0.254703 0.5978829999999999 0.024109 1.0000\n P P4 1.0 0.754703 0.402117 0.475891 1.0000\n P P5 1.0 0.72498 0.03698600000000014 0.9183909999999997 1.0000\n P P6 1.0 0.116211 0.368756 0.20176599999999997 1.0000\n P P7 1.0 0.955353 0.990881 0.8235479999999998 1.0000\n P P8 1.0 0.455353 0.009118999999999943 0.676452 1.0000\n P P9 1.0 0.77502 0.03698600000000002 0.41839099999999996 1.0000\n P P10 1.0 0.22498000000000004 0.9630139999999998 0.581609 1.0000\n P P11 1.0 0.544647 0.990881 0.323548 1.0000\n P P12 1.0 0.044647 0.009119000000000004 0.176452 1.0000\n P P13 1.0 0.883789 0.631244 0.7982339999999999 1.0000\n P P14 1.0 0.245297 0.597883 0.524109 1.0000\n P P15 1.0 0.7452970000000001 0.40211700000000006 0.9758909999999998 1.0000\n P P16 1.0 0.383789 0.368756 0.701766 1.0000\n O O1 1.0 0.24189000000000002 0.750579 0.088299 1.0000\n O O2 1.0 0.646923 0.5355189999999999 0.421422 1.0000\n O O3 1.0 0.547726 0.509145 0.246231 1.0000\n O O4 1.0 0.8767720000000001 0.49689799999999995 0.44813 1.0000\n O O5 1.0 0.725483 0.32537199999999994 0.589418 1.0000\n O O6 1.0 0.376772 0.503102 0.05186999999999999 1.0000\n O O7 1.0 0.268449 0.280863 0.753065 1.0000\n O O8 1.0 0.477445 0.21719400000000003 0.684048 1.0000\n O O9 1.0 0.047726 0.490855 0.253769 1.0000\n O O10 1.0 0.659767 0.03596499999999995 0.820266 1.0000\n O O11 1.0 0.330869 0.05675700000000004 0.976228 1.0000\n O O12 1.0 0.146923 0.464481 0.07857799999999998 1.0000\n O O13 1.0 0.74189 0.24942099999999998 0.411701 1.0000\n O O14 1.0 0.068422 0.06123300000000005 0.8617729999999999 1.0000\n O O15 1.0 0.857995 0.952096 0.917807 1.0000\n O O16 1.0 0.904416 0.1057510000000001 0.7220799999999998 1.0000\n O O17 1.0 0.404416 0.894249 0.77792 1.0000\n O O18 1.0 0.774517 0.325372 0.089418 1.0000\n O O19 1.0 0.357995 0.04790399999999998 0.582193 1.0000\n O O20 1.0 0.568422 0.9387670000000001 0.638227 1.0000\n O O21 1.0 0.231551 0.280863 0.253065 1.0000\n O O22 1.0 0.022555 0.217194 0.184048 1.0000\n O O23 1.0 0.830869 0.943243 0.523772 1.0000\n O O24 1.0 0.159767 0.9640349999999999 0.679734 1.0000\n O O25 1.0 0.840233 0.03596500000000001 0.320266 1.0000\n O O26 1.0 0.169131 0.05675700000000004 0.47622799999999993 1.0000\n O O27 1.0 0.9774450000000001 0.782806 0.815952 1.0000\n O O28 1.0 0.768449 0.719137 0.7469349999999999 1.0000\n O O29 1.0 0.431578 0.06123299999999999 0.361773 1.0000\n O O30 1.0 0.642005 0.952096 0.417807 1.0000\n O O31 1.0 0.225483 0.6746279999999993 0.910582 1.0000\n O O32 1.0 0.595584 0.105751 0.22207999999999997 1.0000\n O O33 1.0 0.09558400000000002 0.894249 0.27792 1.0000\n O O34 1.0 0.142005 0.047904 0.082193 1.0000\n O O35 1.0 0.931578 0.938767 0.138227 1.0000\n O O36 1.0 0.25811 0.750579 0.588299 1.0000\n O O37 1.0 0.853077 0.5355190000000001 0.921422 1.0000\n O O38 1.0 0.669131 0.943243 0.023772 1.0000\n O O39 1.0 0.340233 0.964035 0.179734 1.0000\n O O40 1.0 0.952274 0.509145 0.746231 1.0000\n O O41 1.0 0.522555 0.7828059999999996 0.315952 1.0000\n O O42 1.0 0.731551 0.719137 0.246935 1.0000\n O O43 1.0 0.623228 0.4968980000000001 0.9481299999999998 1.0000\n O O44 1.0 0.274517 0.674628 0.410582 1.0000\n O O45 1.0 0.123228 0.5031019999999997 0.55187 1.0000\n O O46 1.0 0.45227400000000006 0.490855 0.7537689999999999 1.0000\n O O47 1.0 0.353077 0.464481 0.578578 1.0000\n O O48 1.0 0.7581100000000001 0.24942100000000003 0.911701 1.0000\n Am Am1 1.0 0.647201005 0.9557316940000001 0.8058530660000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf1ef363-2d10-460d-ba80-d7b6060f245e", "mp_id": "mp-1200323", "action_prompt": "Insert a Tm atom in the line between atoms at indices 50 and 52, and the inserted atom must be 2.27 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Nb4As8O36\n_chemical_formula_sum \"Na12 Nb4 As8 O36\"\n_cell_length_a 8.46195509\n_cell_length_b 9.67605056\n_cell_length_c 10.606199740000001\n_cell_angle_alpha 71.25715089999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.44976527 0.8381101399999998 0.4964442799999999 1.0000\n Na Na2 1.0 0.94976527 0.16188986 0.0035557199999999996 1.0000\n Na Na3 1.0 0.55023473 0.16188986000000002 0.50355572 1.0000\n Na Na4 1.0 0.05023473 0.8381101400000001 0.9964442799999998 1.0000\n Na Na5 1.0 0.76081845 0.7956942399999999 0.64388511 1.0000\n Na Na6 1.0 0.26081845 0.20430575999999998 0.85611489 1.0000\n Na Na7 1.0 0.23918154999999997 0.20430575999999998 0.35611488999999996 1.0000\n Na Na8 1.0 0.73918155 0.7956942399999997 0.14388511 1.0000\n Na Na9 1.0 0.54509976 0.46515613 0.76125065 1.0000\n Na Na10 1.0 0.04509976 0.53484387 0.73874935 1.0000\n Na Na11 1.0 0.45490024 0.53484387 0.23874934999999997 1.0000\n Na Na12 1.0 0.9549002400000001 0.46515613 0.26125065 1.0000\n Nb Nb1 1.0 0.07899641 0.7798747699999999 0.38597072999999993 1.0000\n Nb Nb2 1.0 0.57899641 0.22012522999999998 0.11402927 1.0000\n Nb Nb3 1.0 0.92100359 0.22012522999999998 0.61402927 1.0000\n Nb Nb4 1.0 0.42100359 0.77987477 0.8859707299999999 1.0000\n As As1 1.0 0.23329288 0.4264551199999999 0.02530709 1.0000\n As As2 1.0 0.73329288 0.57354488 0.4746929099999999 1.0000\n As As3 1.0 0.76670712 0.5735448800000001 0.97469291 1.0000\n As As4 1.0 0.26670712 0.4264551199999999 0.52530709 1.0000\n As As5 1.0 0.17185763999999998 0.93077499 0.64013909 1.0000\n As As6 1.0 0.67185764 0.06922501000000003 0.85986091 1.0000\n As As7 1.0 0.82814236 0.06922501000000002 0.3598609099999999 1.0000\n As As8 1.0 0.32814236 0.93077499 0.14013909 1.0000\n O O1 1.0 0.00986886 0.9874238899999999 0.37278406 1.0000\n O O2 1.0 0.50986886 0.012576110000000003 0.12721594 1.0000\n O O3 1.0 0.99013114 0.012576110000000008 0.62721594 1.0000\n O O4 1.0 0.4901311400000001 0.9874238900000001 0.8727840599999999 1.0000\n O O5 1.0 0.9946758299999999 0.78102082 0.23271235 1.0000\n O O6 1.0 0.4946758299999999 0.21897918 0.26728765 1.0000\n O O7 1.0 0.00532417 0.21897918000000005 0.7672876499999999 1.0000\n O O8 1.0 0.50532417 0.78102082 0.73271235 1.0000\n O O9 1.0 0.71517192 0.5830437299999999 0.31553472 1.0000\n O O10 1.0 0.21517192 0.41695627 0.18446527999999998 1.0000\n O O11 1.0 0.28482808 0.41695627000000013 0.6844652799999998 1.0000\n O O12 1.0 0.78482808 0.58304373 0.8155347199999999 1.0000\n O O13 1.0 0.15301623 0.77844645 0.59514466 1.0000\n O O14 1.0 0.65301623 0.22155355000000002 0.9048553399999999 1.0000\n O O15 1.0 0.84698377 0.22155354999999996 0.40485534 1.0000\n O O16 1.0 0.34698377 0.77844645 0.09514466 1.0000\n O O17 1.0 0.28913858 0.88226239 0.30820507 1.0000\n O O18 1.0 0.78913858 0.11773760999999999 0.19179493 1.0000\n O O19 1.0 0.71086142 0.11773760999999999 0.69179493 1.0000\n O O20 1.0 0.21086142 0.88226239 0.80820507 1.0000\n O O21 1.0 0.68704549 0.96238457 0.44961747 1.0000\n O O22 1.0 0.18704549 0.03761543 0.05038253 1.0000\n O O23 1.0 0.31295451 0.03761543000000001 0.55038253 1.0000\n O O24 1.0 0.81295451 0.96238457 0.94961747 1.0000\n O O25 1.0 0.58226374 0.62474088 0.54857294 1.0000\n O O26 1.0 0.08226374 0.37525912000000006 0.9514270599999999 1.0000\n O O27 1.0 0.41773626 0.37525912 0.45142705999999994 1.0000\n O O28 1.0 0.91773626 0.62474088 0.04857294 1.0000\n O O29 1.0 0.89560563 0.6749266799999997 0.49971551999999997 1.0000\n O O30 1.0 0.39560563 0.32507331999999994 0.00028448 1.0000\n O O31 1.0 0.10439437 0.32507332 0.5002844799999999 1.0000\n O O32 1.0 0.60439437 0.67492668 0.9997155199999999 1.0000\n O O33 1.0 0.20670444 0.59762927 0.42897743999999993 1.0000\n O O34 1.0 0.70670444 0.40237073 0.07102255999999998 1.0000\n O O35 1.0 0.79329556 0.40237073 0.57102256 1.0000\n O O36 1.0 0.29329556 0.59762927 0.9289774399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Nb4As8O36Tm\n_chemical_formula_sum \"Na12 Nb4 As8 O36 Tm1\"\n_cell_length_a 8.46195509\n_cell_length_b 9.67605056\n_cell_length_c 10.606199740000001\n_cell_angle_alpha 71.25715089999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.44976527 0.8381101399999998 0.4964442799999999 1.0000\n Na Na2 1.0 0.94976527 0.16188986 0.0035557199999999996 1.0000\n Na Na3 1.0 0.55023473 0.16188986000000002 0.50355572 1.0000\n Na Na4 1.0 0.05023473 0.8381101400000001 0.9964442799999998 1.0000\n Na Na5 1.0 0.76081845 0.7956942399999999 0.64388511 1.0000\n Na Na6 1.0 0.26081845 0.20430575999999998 0.85611489 1.0000\n Na Na7 1.0 0.23918154999999997 0.20430575999999998 0.35611488999999996 1.0000\n Na Na8 1.0 0.73918155 0.7956942399999997 0.14388511 1.0000\n Na Na9 1.0 0.54509976 0.46515613 0.76125065 1.0000\n Na Na10 1.0 0.04509976 0.53484387 0.73874935 1.0000\n Na Na11 1.0 0.45490024 0.53484387 0.23874934999999997 1.0000\n Na Na12 1.0 0.9549002400000001 0.46515613 0.26125065 1.0000\n Nb Nb1 1.0 0.07899641 0.7798747699999999 0.38597072999999993 1.0000\n Nb Nb2 1.0 0.57899641 0.22012522999999998 0.11402927 1.0000\n Nb Nb3 1.0 0.92100359 0.22012522999999998 0.61402927 1.0000\n Nb Nb4 1.0 0.42100359 0.77987477 0.8859707299999999 1.0000\n As As1 1.0 0.23329288 0.4264551199999999 0.02530709 1.0000\n As As2 1.0 0.73329288 0.57354488 0.4746929099999999 1.0000\n As As3 1.0 0.76670712 0.5735448800000001 0.97469291 1.0000\n As As4 1.0 0.26670712 0.4264551199999999 0.52530709 1.0000\n As As5 1.0 0.17185763999999998 0.93077499 0.64013909 1.0000\n As As6 1.0 0.67185764 0.06922501000000003 0.85986091 1.0000\n As As7 1.0 0.82814236 0.06922501000000002 0.3598609099999999 1.0000\n As As8 1.0 0.32814236 0.93077499 0.14013909 1.0000\n O O1 1.0 0.00986886 0.9874238899999999 0.37278406 1.0000\n O O2 1.0 0.50986886 0.012576110000000003 0.12721594 1.0000\n O O3 1.0 0.99013114 0.012576110000000008 0.62721594 1.0000\n O O4 1.0 0.4901311400000001 0.9874238900000001 0.8727840599999999 1.0000\n O O5 1.0 0.9946758299999999 0.78102082 0.23271235 1.0000\n O O6 1.0 0.4946758299999999 0.21897918 0.26728765 1.0000\n O O7 1.0 0.00532417 0.21897918000000005 0.7672876499999999 1.0000\n O O8 1.0 0.50532417 0.78102082 0.73271235 1.0000\n O O9 1.0 0.71517192 0.5830437299999999 0.31553472 1.0000\n O O10 1.0 0.21517192 0.41695627 0.18446527999999998 1.0000\n O O11 1.0 0.28482808 0.41695627000000013 0.6844652799999998 1.0000\n O O12 1.0 0.78482808 0.58304373 0.8155347199999999 1.0000\n O O13 1.0 0.15301623 0.77844645 0.59514466 1.0000\n O O14 1.0 0.65301623 0.22155355000000002 0.9048553399999999 1.0000\n O O15 1.0 0.84698377 0.22155354999999996 0.40485534 1.0000\n O O16 1.0 0.34698377 0.77844645 0.09514466 1.0000\n O O17 1.0 0.28913858 0.88226239 0.30820507 1.0000\n O O18 1.0 0.78913858 0.11773760999999999 0.19179493 1.0000\n O O19 1.0 0.71086142 0.11773760999999999 0.69179493 1.0000\n O O20 1.0 0.21086142 0.88226239 0.80820507 1.0000\n O O21 1.0 0.68704549 0.96238457 0.44961747 1.0000\n O O22 1.0 0.18704549 0.03761543 0.05038253 1.0000\n O O23 1.0 0.31295451 0.03761543000000001 0.55038253 1.0000\n O O24 1.0 0.81295451 0.96238457 0.94961747 1.0000\n O O25 1.0 0.58226374 0.62474088 0.54857294 1.0000\n O O26 1.0 0.08226374 0.37525912000000006 0.9514270599999999 1.0000\n O O27 1.0 0.41773626 0.37525912 0.45142705999999994 1.0000\n O O28 1.0 0.91773626 0.62474088 0.04857294 1.0000\n O O29 1.0 0.89560563 0.6749266799999997 0.49971551999999997 1.0000\n O O30 1.0 0.39560563 0.32507331999999994 0.00028448 1.0000\n O O31 1.0 0.10439437 0.32507332 0.5002844799999999 1.0000\n O O32 1.0 0.60439437 0.67492668 0.9997155199999999 1.0000\n O O33 1.0 0.20670444 0.59762927 0.42897743999999993 1.0000\n O O34 1.0 0.70670444 0.40237073 0.07102255999999998 1.0000\n O O35 1.0 0.79329556 0.40237073 0.57102256 1.0000\n O O36 1.0 0.29329556 0.59762927 0.9289774399999999 1.0000\n Tm Tm1 1.0 0.63038812965 0.5086111841999998 0.4729154247 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e5f0bb6-cbfb-4685-a6de-a546b325bcb5", "mp_id": "mp-1185759", "action_prompt": "Insert a Bk atom in the line between atoms at indices 6 and 18, and the inserted atom must be 3.83 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg17Al11Tl\n_chemical_formula_sum \"Mg17 Al11 Tl1\"\n_cell_length_a 9.17786347\n_cell_length_b 9.177863469999998\n_cell_length_c 9.2046195\n_cell_angle_alpha 70.5694587\n_cell_angle_beta 70.5694587\n_cell_angle_gamma 109.11134154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.994779 0.9947789999999999 0.34516099999999983 1.0000\n Mg Mg2 1.0 0.6021070000000001 0.602107 0.7151819999999997 1.0000\n Mg Mg3 1.0 0.34053900000000004 0.34053899999999987 0.6636189999999996 1.0000\n Mg Mg4 1.0 0.003892000000000069 0.00389200000000009 0.9984369999999999 1.0000\n Mg Mg5 1.0 0.3047469999999999 0.3047469999999998 0.287366 1.0000\n Mg Mg6 1.0 0.6860290000000003 0.3905790000000002 0.9982839999999996 1.0000\n Mg Mg7 1.0 0.0005319999999999946 0.683665 0.604617 1.0000\n Mg Mg8 1.0 0.5992260000000001 0.2786700000000001 0.4042519999999999 1.0000\n Mg Mg9 1.0 0.007592999999999982 0.6591739999999998 0.9944179999999998 1.0000\n Mg Mg10 1.0 0.713322 0.317716 0.68262 1.0000\n Mg Mg11 1.0 0.39789699999999995 0.9976369999999999 0.316725 1.0000\n Mg Mg12 1.0 0.9976369999999993 0.39789699999999983 0.316725 1.0000\n Mg Mg13 1.0 0.317716 0.713322 0.68262 1.0000\n Mg Mg14 1.0 0.6591740000000001 0.0075930000000001005 0.9944179999999998 1.0000\n Mg Mg15 1.0 0.27867 0.599226 0.4042519999999999 1.0000\n Mg Mg16 1.0 0.6836650000000001 0.0005319999999999751 0.604617 1.0000\n Mg Mg17 1.0 0.3905790000000002 0.6860290000000001 0.9982839999999996 1.0000\n Al Al1 1.0 0.826975 0.8269750000000001 0.7976739999999997 1.0000\n Al Al2 1.0 0.366434 0.18473899999999993 0.0013729999999999994 1.0000\n Al Al3 1.0 0.18909500000000004 0.002212000000000058 0.6331399999999999 1.0000\n Al Al4 1.0 0.823709 0.63589 0.3713429999999998 1.0000\n Al Al5 1.0 0.3668640000000001 0.0029310000000001774 0.8158719999999997 1.0000\n Al Al6 1.0 0.181412 0.81667 0.184882 1.0000\n Al Al7 1.0 0.81667 0.18141200000000002 0.184882 1.0000\n Al Al8 1.0 0.002931000000000146 0.36686400000000013 0.8158719999999997 1.0000\n Al Al9 1.0 0.6358900000000001 0.8237090000000001 0.3713429999999998 1.0000\n Al Al10 1.0 0.002212000000000072 0.18909500000000007 0.6331399999999999 1.0000\n Al Al11 1.0 0.184739 0.366434 0.0013729999999999994 1.0000\n Tl Tl1 1.0 0.62496 0.62496 0.177514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg17Al11TlBk\n_chemical_formula_sum \"Mg17 Al11 Tl1 Bk1\"\n_cell_length_a 9.17786347\n_cell_length_b 9.177863469999998\n_cell_length_c 9.2046195\n_cell_angle_alpha 70.5694587\n_cell_angle_beta 70.5694587\n_cell_angle_gamma 109.11134154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.994779 0.9947789999999999 0.34516099999999983 1.0000\n Mg Mg2 1.0 0.6021070000000001 0.602107 0.7151819999999997 1.0000\n Mg Mg3 1.0 0.34053900000000004 0.34053899999999987 0.6636189999999996 1.0000\n Mg Mg4 1.0 0.003892000000000069 0.00389200000000009 0.9984369999999999 1.0000\n Mg Mg5 1.0 0.3047469999999999 0.3047469999999998 0.287366 1.0000\n Mg Mg6 1.0 0.6860290000000003 0.3905790000000002 0.9982839999999996 1.0000\n Mg Mg7 1.0 0.0005319999999999946 0.683665 0.604617 1.0000\n Mg Mg8 1.0 0.5992260000000001 0.2786700000000001 0.4042519999999999 1.0000\n Mg Mg9 1.0 0.007592999999999982 0.6591739999999998 0.9944179999999998 1.0000\n Mg Mg10 1.0 0.713322 0.317716 0.68262 1.0000\n Mg Mg11 1.0 0.39789699999999995 0.9976369999999999 0.316725 1.0000\n Mg Mg12 1.0 0.9976369999999993 0.39789699999999983 0.316725 1.0000\n Mg Mg13 1.0 0.317716 0.713322 0.68262 1.0000\n Mg Mg14 1.0 0.6591740000000001 0.0075930000000001005 0.9944179999999998 1.0000\n Mg Mg15 1.0 0.27867 0.599226 0.4042519999999999 1.0000\n Mg Mg16 1.0 0.6836650000000001 0.0005319999999999751 0.604617 1.0000\n Mg Mg17 1.0 0.3905790000000002 0.6860290000000001 0.9982839999999996 1.0000\n Al Al1 1.0 0.826975 0.8269750000000001 0.7976739999999997 1.0000\n Al Al2 1.0 0.366434 0.18473899999999993 0.0013729999999999994 1.0000\n Al Al3 1.0 0.18909500000000004 0.002212000000000058 0.6331399999999999 1.0000\n Al Al4 1.0 0.823709 0.63589 0.3713429999999998 1.0000\n Al Al5 1.0 0.3668640000000001 0.0029310000000001774 0.8158719999999997 1.0000\n Al Al6 1.0 0.181412 0.81667 0.184882 1.0000\n Al Al7 1.0 0.81667 0.18141200000000002 0.184882 1.0000\n Al Al8 1.0 0.002931000000000146 0.36686400000000013 0.8158719999999997 1.0000\n Al Al9 1.0 0.6358900000000001 0.8237090000000001 0.3713429999999998 1.0000\n Al Al10 1.0 0.002212000000000072 0.18909500000000007 0.6331399999999999 1.0000\n Al Al11 1.0 0.184739 0.366434 0.0013729999999999994 1.0000\n Tl Tl1 1.0 0.62496 0.62496 0.177514 1.0000\n Bk Bk1 1.0 0.15969937 0.4666321899999999 0.3422058599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d46aa824-ad4c-4737-ad35-22496906ae69", "mp_id": "mp-22417", "action_prompt": "Insert a Cl atom in the line between atoms at indices 17 and 9, and the inserted atom must be 2.09 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 4.732146\n_cell_length_b 5.926672\n_cell_length_c 10.14381\n_cell_angle_alpha 89.99885199\n_cell_angle_beta 89.99866273999999\n_cell_angle_gamma 90.00273053\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49819 0.7504169999999999 0.24891599999999997 1.0000\n Li Li2 1.0 0.501869 0.2504 0.251094 1.0000\n Li Li3 1.0 0.0017860000000000003 0.249543 0.7489039999999999 1.0000\n Li Li4 1.0 0.998144 0.749564 0.751112 1.0000\n Ni Ni1 1.0 0.018402000000000005 0.500776 0.47431 1.0000\n Ni Ni2 1.0 0.481653 0.499309 0.974282 1.0000\n Ni Ni3 1.0 0.9816840000000001 0.001041 0.025699 1.0000\n Ni Ni4 1.0 0.5182980000000001 0.998971 0.52565 1.0000\n P P1 1.0 0.916746 0.501068 0.155794 1.0000\n P P2 1.0 0.08323 0.001008 0.3442 1.0000\n P P3 1.0 0.583266 0.498926 0.655795 1.0000\n P P4 1.0 0.4167540000000001 0.998998 0.844192 1.0000\n O O1 1.0 0.77491 0.708277 0.084576 1.0000\n O O2 1.0 0.22508 0.208205 0.41550699999999996 1.0000\n O O3 1.0 0.725073 0.291715 0.584572 1.0000\n O O4 1.0 0.274912 0.7918089999999999 0.915506 1.0000\n O O5 1.0 0.775546 0.29351 0.084506 1.0000\n O O6 1.0 0.22448400000000002 0.793356 0.41545599999999994 1.0000\n O O7 1.0 0.724454 0.706499 0.584504 1.0000\n O O8 1.0 0.275505 0.206633 0.9154459999999999 1.0000\n O O9 1.0 0.240932 0.50089 0.150214 1.0000\n O O10 1.0 0.758965 0.0008140000000000003 0.3497779999999999 1.0000\n O O11 1.0 0.259081 0.499111 0.650239 1.0000\n O O12 1.0 0.74101 0.999172 0.849782 1.0000\n O O13 1.0 0.200887 0.001174 0.201123 1.0000\n O O14 1.0 0.799194 0.501103 0.298862 1.0000\n O O15 1.0 0.299104 0.9988199999999999 0.701124 1.0000\n O O16 1.0 0.70084 0.49889000000000006 0.798858 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Cl\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Cl1\"\n_cell_length_a 4.732146\n_cell_length_b 5.926672\n_cell_length_c 10.14381\n_cell_angle_alpha 89.99885199\n_cell_angle_beta 89.99866273999999\n_cell_angle_gamma 90.00273053\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49819 0.7504169999999999 0.24891599999999997 1.0000\n Li Li2 1.0 0.501869 0.2504 0.251094 1.0000\n Li Li3 1.0 0.0017860000000000003 0.249543 0.7489039999999999 1.0000\n Li Li4 1.0 0.998144 0.749564 0.751112 1.0000\n Ni Ni1 1.0 0.018402000000000005 0.500776 0.47431 1.0000\n Ni Ni2 1.0 0.481653 0.499309 0.974282 1.0000\n Ni Ni3 1.0 0.9816840000000001 0.001041 0.025699 1.0000\n Ni Ni4 1.0 0.5182980000000001 0.998971 0.52565 1.0000\n P P1 1.0 0.916746 0.501068 0.155794 1.0000\n P P2 1.0 0.08323 0.001008 0.3442 1.0000\n P P3 1.0 0.583266 0.498926 0.655795 1.0000\n P P4 1.0 0.4167540000000001 0.998998 0.844192 1.0000\n O O1 1.0 0.77491 0.708277 0.084576 1.0000\n O O2 1.0 0.22508 0.208205 0.41550699999999996 1.0000\n O O3 1.0 0.725073 0.291715 0.584572 1.0000\n O O4 1.0 0.274912 0.7918089999999999 0.915506 1.0000\n O O5 1.0 0.775546 0.29351 0.084506 1.0000\n O O6 1.0 0.22448400000000002 0.793356 0.41545599999999994 1.0000\n O O7 1.0 0.724454 0.706499 0.584504 1.0000\n O O8 1.0 0.275505 0.206633 0.9154459999999999 1.0000\n O O9 1.0 0.240932 0.50089 0.150214 1.0000\n O O10 1.0 0.758965 0.0008140000000000003 0.3497779999999999 1.0000\n O O11 1.0 0.259081 0.499111 0.650239 1.0000\n O O12 1.0 0.74101 0.999172 0.849782 1.0000\n O O13 1.0 0.200887 0.001174 0.201123 1.0000\n O O14 1.0 0.799194 0.501103 0.298862 1.0000\n O O15 1.0 0.299104 0.9988199999999999 0.701124 1.0000\n O O16 1.0 0.70084 0.49889000000000006 0.798858 1.0000\n Cl Cl1 1.0 0.16303851 0.44868462 0.38445964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5c9b78d-2cca-4ac1-92c5-7ee8ea2906eb", "mp_id": "mp-532718", "action_prompt": "Insert a Rb atom in the line between atoms at indices 14 and 9, and the inserted atom must be 4.75 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36Rb\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36 Rb1\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n Rb Rb1 1.0 0.409872144 0.600282968 0.31520227599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96add9c1-64a9-4455-8263-3576b44af0cc", "mp_id": "mp-559593", "action_prompt": "Insert a At atom in the line between atoms at indices 12 and 22, and the inserted atom must be 3.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6At\n_chemical_formula_sum \"P3 S9 N15 F6 At1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n At At1 1.0 0.6111791649999999 0.727609835 0.394266 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f256d23-0209-4ed2-b0b9-bee1ff15fefe", "mp_id": "mp-557667", "action_prompt": "Insert a In atom in the line between atoms at indices 40 and 11, and the inserted atom must be 4.88 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge9Pb15O33\n_chemical_formula_sum \"Ge9 Pb15 O33\"\n_cell_length_a 10.41003186\n_cell_length_b 10.410031859999998\n_cell_length_c 10.863788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.9848199999999998 0.376211 0.152126 1.0000\n Ge Ge2 1.0 0.623789 0.608609 0.847874 1.0000\n Ge Ge3 1.0 0.382177 0.389467 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.391391 0.015179999999999999 0.152126 1.0000\n Ge Ge5 1.0 0.391391 0.015179999999999999 0.847874 1.0000\n Ge Ge6 1.0 0.623789 0.608609 0.152126 1.0000\n Ge Ge7 1.0 0.9848199999999998 0.376211 0.847874 1.0000\n Ge Ge8 1.0 0.610533 0.99271 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.007289999999999997 0.617823 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.2561609999999998 0.9960399999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.333333 0.666667 0.675743 1.0000\n Pb Pb3 1.0 0.734504 0.000536 0.183667 1.0000\n Pb Pb4 1.0 0.26603199999999994 0.265496 0.816333 1.0000\n Pb Pb5 1.0 0.666667 0.333333 0.338649 1.0000\n Pb Pb6 1.0 0.666667 0.333333 0.661351 1.0000\n Pb Pb7 1.0 0.739879 0.743839 0.49999999999999994 1.0000\n Pb Pb8 1.0 0.003959999999999967 0.26012099999999994 0.49999999999999994 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.324257 1.0000\n Pb Pb10 1.0 0.26603199999999994 0.265496 0.183667 1.0000\n Pb Pb11 1.0 0.734504 0.000536 0.816333 1.0000\n Pb Pb12 1.0 0.333333 0.666667 0.0 1.0000\n Pb Pb13 1.0 0.666667 0.333333 0.0 1.0000\n Pb Pb14 1.0 0.9994639999999999 0.733968 0.816333 1.0000\n Pb Pb15 1.0 0.9994639999999999 0.733968 0.183667 1.0000\n O O1 1.0 0.8887299999999999 0.478365 0.838038 1.0000\n O O2 1.0 0.481077 0.291353 0.49999999999999994 1.0000\n O O3 1.0 0.31850899999999993 0.08715299999999997 0.738455 1.0000\n O O4 1.0 0.30922299999999997 0.822088 0.163863 1.0000\n O O5 1.0 0.08454400000000001 0.743931 0.625404 1.0000\n O O6 1.0 0.912847 0.23135599999999998 0.261545 1.0000\n O O7 1.0 0.7686439999999998 0.6814909999999998 0.261545 1.0000\n O O8 1.0 0.177912 0.487135 0.163863 1.0000\n O O9 1.0 0.589635 0.11127 0.161962 1.0000\n O O10 1.0 0.512865 0.690777 0.163863 1.0000\n O O11 1.0 0.7686439999999998 0.6814909999999998 0.738455 1.0000\n O O12 1.0 0.31850899999999993 0.08715299999999997 0.261545 1.0000\n O O13 1.0 0.177912 0.487135 0.836137 1.0000\n O O14 1.0 0.7135169999999998 0.6446329999999999 0.0 1.0000\n O O15 1.0 0.512865 0.690777 0.836137 1.0000\n O O16 1.0 0.521635 0.410365 0.838038 1.0000\n O O17 1.0 0.256069 0.340612 0.625404 1.0000\n O O18 1.0 0.659388 0.915456 0.374596 1.0000\n O O19 1.0 0.256069 0.340612 0.374596 1.0000\n O O20 1.0 0.496773 0.585479 0.49999999999999994 1.0000\n O O21 1.0 0.912847 0.23135599999999998 0.738455 1.0000\n O O22 1.0 0.589635 0.11127 0.838038 1.0000\n O O23 1.0 0.931116 0.286483 0.0 1.0000\n O O24 1.0 0.4145209999999999 0.911294 0.49999999999999994 1.0000\n O O25 1.0 0.7086469999999999 0.189724 0.49999999999999994 1.0000\n O O26 1.0 0.08870600000000001 0.503227 0.49999999999999994 1.0000\n O O27 1.0 0.08454400000000001 0.743931 0.374596 1.0000\n O O28 1.0 0.521635 0.410365 0.161962 1.0000\n O O29 1.0 0.8887299999999999 0.478365 0.161962 1.0000\n O O30 1.0 0.659388 0.915456 0.625404 1.0000\n O O31 1.0 0.30922299999999997 0.822088 0.836137 1.0000\n O O32 1.0 0.35536699999999993 0.068884 0.0 1.0000\n O O33 1.0 0.8102759999999999 0.518923 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge9Pb15O33In\n_chemical_formula_sum \"Ge9 Pb15 O33 In1\"\n_cell_length_a 10.41003186\n_cell_length_b 10.410031859999998\n_cell_length_c 10.863788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.9848199999999998 0.376211 0.152126 1.0000\n Ge Ge2 1.0 0.623789 0.608609 0.847874 1.0000\n Ge Ge3 1.0 0.382177 0.389467 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.391391 0.015179999999999999 0.152126 1.0000\n Ge Ge5 1.0 0.391391 0.015179999999999999 0.847874 1.0000\n Ge Ge6 1.0 0.623789 0.608609 0.152126 1.0000\n Ge Ge7 1.0 0.9848199999999998 0.376211 0.847874 1.0000\n Ge Ge8 1.0 0.610533 0.99271 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.007289999999999997 0.617823 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.2561609999999998 0.9960399999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.333333 0.666667 0.675743 1.0000\n Pb Pb3 1.0 0.734504 0.000536 0.183667 1.0000\n Pb Pb4 1.0 0.26603199999999994 0.265496 0.816333 1.0000\n Pb Pb5 1.0 0.666667 0.333333 0.338649 1.0000\n Pb Pb6 1.0 0.666667 0.333333 0.661351 1.0000\n Pb Pb7 1.0 0.739879 0.743839 0.49999999999999994 1.0000\n Pb Pb8 1.0 0.003959999999999967 0.26012099999999994 0.49999999999999994 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.324257 1.0000\n Pb Pb10 1.0 0.26603199999999994 0.265496 0.183667 1.0000\n Pb Pb11 1.0 0.734504 0.000536 0.816333 1.0000\n Pb Pb12 1.0 0.333333 0.666667 0.0 1.0000\n Pb Pb13 1.0 0.666667 0.333333 0.0 1.0000\n Pb Pb14 1.0 0.9994639999999999 0.733968 0.816333 1.0000\n Pb Pb15 1.0 0.9994639999999999 0.733968 0.183667 1.0000\n O O1 1.0 0.8887299999999999 0.478365 0.838038 1.0000\n O O2 1.0 0.481077 0.291353 0.49999999999999994 1.0000\n O O3 1.0 0.31850899999999993 0.08715299999999997 0.738455 1.0000\n O O4 1.0 0.30922299999999997 0.822088 0.163863 1.0000\n O O5 1.0 0.08454400000000001 0.743931 0.625404 1.0000\n O O6 1.0 0.912847 0.23135599999999998 0.261545 1.0000\n O O7 1.0 0.7686439999999998 0.6814909999999998 0.261545 1.0000\n O O8 1.0 0.177912 0.487135 0.163863 1.0000\n O O9 1.0 0.589635 0.11127 0.161962 1.0000\n O O10 1.0 0.512865 0.690777 0.163863 1.0000\n O O11 1.0 0.7686439999999998 0.6814909999999998 0.738455 1.0000\n O O12 1.0 0.31850899999999993 0.08715299999999997 0.261545 1.0000\n O O13 1.0 0.177912 0.487135 0.836137 1.0000\n O O14 1.0 0.7135169999999998 0.6446329999999999 0.0 1.0000\n O O15 1.0 0.512865 0.690777 0.836137 1.0000\n O O16 1.0 0.521635 0.410365 0.838038 1.0000\n O O17 1.0 0.256069 0.340612 0.625404 1.0000\n O O18 1.0 0.659388 0.915456 0.374596 1.0000\n O O19 1.0 0.256069 0.340612 0.374596 1.0000\n O O20 1.0 0.496773 0.585479 0.49999999999999994 1.0000\n O O21 1.0 0.912847 0.23135599999999998 0.738455 1.0000\n O O22 1.0 0.589635 0.11127 0.838038 1.0000\n O O23 1.0 0.931116 0.286483 0.0 1.0000\n O O24 1.0 0.4145209999999999 0.911294 0.49999999999999994 1.0000\n O O25 1.0 0.7086469999999999 0.189724 0.49999999999999994 1.0000\n O O26 1.0 0.08870600000000001 0.503227 0.49999999999999994 1.0000\n O O27 1.0 0.08454400000000001 0.743931 0.374596 1.0000\n O O28 1.0 0.521635 0.410365 0.161962 1.0000\n O O29 1.0 0.8887299999999999 0.478365 0.161962 1.0000\n O O30 1.0 0.659388 0.915456 0.625404 1.0000\n O O31 1.0 0.30922299999999997 0.822088 0.836137 1.0000\n O O32 1.0 0.35536699999999993 0.068884 0.0 1.0000\n O O33 1.0 0.8102759999999999 0.518923 0.49999999999999994 1.0000\n In In1 1.0 0.52016512 0.152890048 0.381565176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a024cad5-fd89-4028-8c9e-e23338c3952b", "mp_id": "mp-27382", "action_prompt": "Insert a Pa atom in the line between atoms at indices 38 and 7, and the inserted atom must be 3.07 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Tl8F40\n_chemical_formula_sum \"U8 Tl8 F40\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Tl8F40Pa\n_chemical_formula_sum \"U8 Tl8 F40 Pa1\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n Pa Pa1 1.0 0.26492719367 0.57872782301 0.07911428651000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6b81d24-22f6-465a-b6d9-18be81716617", "mp_id": "mp-1045679", "action_prompt": "Insert a Er atom in the line between atoms at indices 16 and 9, and the inserted atom must be 2.93 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Te2O16\n_chemical_formula_sum \"Nb4 Te2 O16\"\n_cell_length_a 10.48859282\n_cell_length_b 10.48859282\n_cell_length_c 5.25864415\n_cell_angle_alpha 87.00891937999998\n_cell_angle_beta 87.00891937999998\n_cell_angle_gamma 34.35651596\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.694282 0.040911 0.7303790000000001 1.0000\n Nb Nb2 1.0 0.9590890000000001 0.305718 0.769621 1.0000\n Nb Nb3 1.0 0.305718 0.959089 0.26962100000000006 1.0000\n Nb Nb4 1.0 0.04091099999999997 0.694282 0.230379 1.0000\n Te Te1 1.0 0.3537090000000001 0.646291 0.7500000000000002 1.0000\n Te Te2 1.0 0.646291 0.35370900000000005 0.25 1.0000\n O O1 1.0 0.78923 0.096582 0.414481 1.0000\n O O2 1.0 0.903418 0.21077 0.085519 1.0000\n O O3 1.0 0.2107699999999999 0.903418 0.5855190000000001 1.0000\n O O4 1.0 0.09658199999999997 0.78923 0.9144810000000001 1.0000\n O O5 1.0 0.5492379999999999 0.34578600000000004 0.9322520000000001 1.0000\n O O6 1.0 0.6542140000000002 0.450762 0.5677480000000001 1.0000\n O O7 1.0 0.4507620000000001 0.654214 0.06774800000000002 1.0000\n O O8 1.0 0.345786 0.549238 0.43225200000000014 1.0000\n O O9 1.0 0.753543 0.922306 0.06628500000000001 1.0000\n O O10 1.0 0.07769399999999996 0.24645700000000004 0.4337150000000001 1.0000\n O O11 1.0 0.191679 0.436242 0.14291100000000004 1.0000\n O O12 1.0 0.5637579999999999 0.8083210000000001 0.35708900000000005 1.0000\n O O13 1.0 0.808321 0.563758 0.8570890000000002 1.0000\n O O14 1.0 0.436242 0.191679 0.642911 1.0000\n O O15 1.0 0.9223060000000001 0.753543 0.566285 1.0000\n O O16 1.0 0.246457 0.07769399999999999 0.9337150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Te2O16Er\n_chemical_formula_sum \"Nb4 Te2 O16 Er1\"\n_cell_length_a 10.48859282\n_cell_length_b 10.48859282\n_cell_length_c 5.25864415\n_cell_angle_alpha 87.00891937999998\n_cell_angle_beta 87.00891937999998\n_cell_angle_gamma 34.35651596\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.694282 0.040911 0.7303790000000001 1.0000\n Nb Nb2 1.0 0.9590890000000001 0.305718 0.769621 1.0000\n Nb Nb3 1.0 0.305718 0.959089 0.26962100000000006 1.0000\n Nb Nb4 1.0 0.04091099999999997 0.694282 0.230379 1.0000\n Te Te1 1.0 0.3537090000000001 0.646291 0.7500000000000002 1.0000\n Te Te2 1.0 0.646291 0.35370900000000005 0.25 1.0000\n O O1 1.0 0.78923 0.096582 0.414481 1.0000\n O O2 1.0 0.903418 0.21077 0.085519 1.0000\n O O3 1.0 0.2107699999999999 0.903418 0.5855190000000001 1.0000\n O O4 1.0 0.09658199999999997 0.78923 0.9144810000000001 1.0000\n O O5 1.0 0.5492379999999999 0.34578600000000004 0.9322520000000001 1.0000\n O O6 1.0 0.6542140000000002 0.450762 0.5677480000000001 1.0000\n O O7 1.0 0.4507620000000001 0.654214 0.06774800000000002 1.0000\n O O8 1.0 0.345786 0.549238 0.43225200000000014 1.0000\n O O9 1.0 0.753543 0.922306 0.06628500000000001 1.0000\n O O10 1.0 0.07769399999999996 0.24645700000000004 0.4337150000000001 1.0000\n O O11 1.0 0.191679 0.436242 0.14291100000000004 1.0000\n O O12 1.0 0.5637579999999999 0.8083210000000001 0.35708900000000005 1.0000\n O O13 1.0 0.808321 0.563758 0.8570890000000002 1.0000\n O O14 1.0 0.436242 0.191679 0.642911 1.0000\n O O15 1.0 0.9223060000000001 0.753543 0.566285 1.0000\n O O16 1.0 0.246457 0.07769399999999999 0.9337150000000002 1.0000\n Er Er1 1.0 0.137283516 0.638151136 0.5842490400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abe286ae-6288-4278-bb0b-c90666fc7bd4", "mp_id": "mp-6215", "action_prompt": "Insert a C atom in the line between atoms at indices 8 and 5, and the inserted atom must be 0.98 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag2Hg2As2S6\n_chemical_formula_sum \"Ag2 Hg2 As2 S6\"\n_cell_length_a 6.59009171\n_cell_length_b 6.59009171\n_cell_length_c 7.85117914\n_cell_angle_alpha 78.09616262\n_cell_angle_beta 78.09616262\n_cell_angle_gamma 118.91525133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.022432920000000005 0.97797105 0.25214929 1.0000\n Ag Ag2 1.0 0.9779710499999997 0.02243291999999994 0.75214929 1.0000\n Hg Hg1 1.0 0.7102175199999998 0.34334725999999993 0.21588075 1.0000\n Hg Hg2 1.0 0.3433472599999998 0.7102175199999999 0.7158807500000001 1.0000\n As As1 1.0 0.3810870399999998 0.67219315 0.20598426 1.0000\n As As2 1.0 0.67219315 0.38108703999999993 0.7059842600000001 1.0000\n S S1 1.0 0.77051738 0.016877140000000002 0.06087675 1.0000\n S S2 1.0 0.016877140000000075 0.7705173800000001 0.56087675 1.0000\n S S3 1.0 0.7527701699999998 0.18409275999999997 0.51745907 1.0000\n S S4 1.0 0.4149097 0.43478393 0.58004988 1.0000\n S S5 1.0 0.4347839299999999 0.41490969999999994 0.08004988 1.0000\n S S6 1.0 0.18409275999999986 0.75277017 0.01745907 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag2Hg2As2S6C\n_chemical_formula_sum \"Ag2 Hg2 As2 S6 C1\"\n_cell_length_a 6.59009171\n_cell_length_b 6.59009171\n_cell_length_c 7.85117914\n_cell_angle_alpha 78.09616262\n_cell_angle_beta 78.09616262\n_cell_angle_gamma 118.91525133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.022432920000000005 0.97797105 0.25214929 1.0000\n Ag Ag2 1.0 0.9779710499999997 0.02243291999999994 0.75214929 1.0000\n Hg Hg1 1.0 0.7102175199999998 0.34334725999999993 0.21588075 1.0000\n Hg Hg2 1.0 0.3433472599999998 0.7102175199999999 0.7158807500000001 1.0000\n As As1 1.0 0.3810870399999998 0.67219315 0.20598426 1.0000\n As As2 1.0 0.67219315 0.38108703999999993 0.7059842600000001 1.0000\n S S1 1.0 0.77051738 0.016877140000000002 0.06087675 1.0000\n S S2 1.0 0.016877140000000075 0.7705173800000001 0.56087675 1.0000\n S S3 1.0 0.7527701699999998 0.18409275999999997 0.51745907 1.0000\n S S4 1.0 0.4149097 0.43478393 0.58004988 1.0000\n S S5 1.0 0.4347839299999999 0.41490969999999994 0.08004988 1.0000\n S S6 1.0 0.18409275999999986 0.75277017 0.01745907 1.0000\n C C1 1.0 0.7182832054399997 0.26840631183999997 0.5981478513200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc7bc6fb-fa5d-41d1-89d0-aec6a9cc5eb3", "mp_id": "mp-1177575", "action_prompt": "Insert a Es atom in the line between atoms at indices 9 and 5, and the inserted atom must be 3.34 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3NbFe4O8\n_chemical_formula_sum \"Li3 Nb1 Fe4 O8\"\n_cell_length_a 6.0872174\n_cell_length_b 6.0872174\n_cell_length_c 6.240621610000001\n_cell_angle_alpha 59.60408362\n_cell_angle_beta 59.60408362\n_cell_angle_gamma 61.655735250000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 2.663853748050558e-17 2.0723068086114476e-17 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.5 2.0723068086114476e-17 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.739124 0.7391240000000001 0.763624 1.0000\n O O2 1.0 0.27366100000000015 0.7406989999999998 0.22650199999999998 1.0000\n O O3 1.0 0.7406990000000002 0.27366099999999993 0.22650199999999998 1.0000\n O O4 1.0 0.26087599999999994 0.260876 0.236376 1.0000\n O O5 1.0 0.24988200000000002 0.24988199999999997 0.726536 1.0000\n O O6 1.0 0.7263389999999998 0.259301 0.773498 1.0000\n O O7 1.0 0.2593009999999999 0.7263390000000001 0.773498 1.0000\n O O8 1.0 0.7501179999999998 0.750118 0.273464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3NbFe4O8Es\n_chemical_formula_sum \"Li3 Nb1 Fe4 O8 Es1\"\n_cell_length_a 6.0872174\n_cell_length_b 6.0872174\n_cell_length_c 6.240621610000001\n_cell_angle_alpha 59.60408362\n_cell_angle_beta 59.60408362\n_cell_angle_gamma 61.655735250000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 2.663853748050558e-17 2.0723068086114476e-17 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.5 2.0723068086114476e-17 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.739124 0.7391240000000001 0.763624 1.0000\n O O2 1.0 0.27366100000000015 0.7406989999999998 0.22650199999999998 1.0000\n O O3 1.0 0.7406990000000002 0.27366099999999993 0.22650199999999998 1.0000\n O O4 1.0 0.26087599999999994 0.260876 0.236376 1.0000\n O O5 1.0 0.24988200000000002 0.24988199999999997 0.726536 1.0000\n O O6 1.0 0.7263389999999998 0.259301 0.773498 1.0000\n O O7 1.0 0.2593009999999999 0.7263390000000001 0.773498 1.0000\n O O8 1.0 0.7501179999999998 0.750118 0.273464 1.0000\n Es Es1 1.0 0.4769134220000002 0.07555129799999993 0.4721032039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1d8c821-2ee2-4f28-871b-2bfeae75a6a0", "mp_id": "mp-757246", "action_prompt": "Insert a Sr atom in the line between atoms at indices 14 and 19, and the inserted atom must be 2.00 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti6V2O16\n_chemical_formula_sum \"Li4 Ti6 V2 O16\"\n_cell_length_a 5.98040853\n_cell_length_b 6.07271908\n_cell_length_c 8.497984319999999\n_cell_angle_alpha 88.70740442000002\n_cell_angle_beta 90.00716979\n_cell_angle_gamma 89.68097839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999800000000005 0.499999 0.9999990000000001 1.0000\n Li Li2 1.0 0.9999970000000001 0.9999989999999996 0.4999990000000001 1.0000\n Li Li3 1.0 0.749994 0.2499959999999999 0.25 1.0000\n Li Li4 1.0 0.24999900000000003 0.750002 0.7499990000000002 1.0000\n Ti Ti1 1.0 0.249994 0.750004 0.250001 1.0000\n Ti Ti2 1.0 0.749999 0.250005 0.749993 1.0000\n Ti Ti3 1.0 0.7500030000000002 0.749996 0.250007 1.0000\n Ti Ti4 1.0 0.24999500000000002 0.24999999999999992 0.749996 1.0000\n Ti Ti5 1.0 4.999999999999984e-06 0.499999 0.49999800000000005 1.0000\n Ti Ti6 1.0 0.5000030000000001 9.99999999996238e-07 0.9999990000000001 1.0000\n V V1 1.0 1.9e-05 1.4999999999999995e-05 8e-06 1.0000\n V V2 1.0 0.499978 0.499979 0.4999999999999999 1.0000\n O O1 1.0 0.9993880000000003 0.527167 0.263819 1.0000\n O O2 1.0 0.4993860000000001 0.027156 0.763812 1.0000\n O O3 1.0 0.0006110000000000011 0.4728329999999999 0.736179 1.0000\n O O4 1.0 0.500613 0.9728449999999997 0.236185 1.0000\n O O5 1.0 0.732596 0.773736 0.020355 1.0000\n O O6 1.0 0.23258200000000007 0.273702 0.520347 1.0000\n O O7 1.0 0.267411 0.22626699999999997 0.9796450000000001 1.0000\n O O8 1.0 0.767425 0.726302 0.479653 1.0000\n O O9 1.0 0.26775 0.7702129999999998 0.014302 1.0000\n O O10 1.0 0.7677740000000001 0.27016599999999996 0.514294 1.0000\n O O11 1.0 0.504499 0.533238 0.251141 1.0000\n O O12 1.0 0.004495000000000001 0.03324699999999999 0.751175 1.0000\n O O13 1.0 0.4955 0.466763 0.748865 1.0000\n O O14 1.0 0.9955040000000001 0.966755 0.24883 1.0000\n O O15 1.0 0.732256 0.229784 0.9856980000000001 1.0000\n O O16 1.0 0.23223300000000002 0.729829 0.48570499999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti6V2O16Sr\n_chemical_formula_sum \"Li4 Ti6 V2 O16 Sr1\"\n_cell_length_a 5.98040853\n_cell_length_b 6.07271908\n_cell_length_c 8.497984319999999\n_cell_angle_alpha 88.70740442000002\n_cell_angle_beta 90.00716979\n_cell_angle_gamma 89.68097839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999800000000005 0.499999 0.9999990000000001 1.0000\n Li Li2 1.0 0.9999970000000001 0.9999989999999996 0.4999990000000001 1.0000\n Li Li3 1.0 0.749994 0.2499959999999999 0.25 1.0000\n Li Li4 1.0 0.24999900000000003 0.750002 0.7499990000000002 1.0000\n Ti Ti1 1.0 0.249994 0.750004 0.250001 1.0000\n Ti Ti2 1.0 0.749999 0.250005 0.749993 1.0000\n Ti Ti3 1.0 0.7500030000000002 0.749996 0.250007 1.0000\n Ti Ti4 1.0 0.24999500000000002 0.24999999999999992 0.749996 1.0000\n Ti Ti5 1.0 4.999999999999984e-06 0.499999 0.49999800000000005 1.0000\n Ti Ti6 1.0 0.5000030000000001 9.99999999996238e-07 0.9999990000000001 1.0000\n V V1 1.0 1.9e-05 1.4999999999999995e-05 8e-06 1.0000\n V V2 1.0 0.499978 0.499979 0.4999999999999999 1.0000\n O O1 1.0 0.9993880000000003 0.527167 0.263819 1.0000\n O O2 1.0 0.4993860000000001 0.027156 0.763812 1.0000\n O O3 1.0 0.0006110000000000011 0.4728329999999999 0.736179 1.0000\n O O4 1.0 0.500613 0.9728449999999997 0.236185 1.0000\n O O5 1.0 0.732596 0.773736 0.020355 1.0000\n O O6 1.0 0.23258200000000007 0.273702 0.520347 1.0000\n O O7 1.0 0.267411 0.22626699999999997 0.9796450000000001 1.0000\n O O8 1.0 0.767425 0.726302 0.479653 1.0000\n O O9 1.0 0.26775 0.7702129999999998 0.014302 1.0000\n O O10 1.0 0.7677740000000001 0.27016599999999996 0.514294 1.0000\n O O11 1.0 0.504499 0.533238 0.251141 1.0000\n O O12 1.0 0.004495000000000001 0.03324699999999999 0.751175 1.0000\n O O13 1.0 0.4955 0.466763 0.748865 1.0000\n O O14 1.0 0.9955040000000001 0.966755 0.24883 1.0000\n O O15 1.0 0.732256 0.229784 0.9856980000000001 1.0000\n O O16 1.0 0.23223300000000002 0.729829 0.48570499999999994 1.0000\n Sr Sr1 1.0 0.290466692 0.568644282 0.639212172 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f7e09eb-00e2-498e-9ec2-9503352d3adf", "mp_id": "mp-1029918", "action_prompt": "Insert a Mo atom in the line between atoms at indices 61 and 63, and the inserted atom must be 2.72 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12V24N48\n_chemical_formula_sum \"Ba12 V24 N48\"\n_cell_length_a 10.936076\n_cell_length_b 10.936076\n_cell_length_c 10.936076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.0 0.0 0.0 1.0000\n Ba Ba5 1.0 0.1253 0.8747000000000001 0.37470000000000003 1.0000\n Ba Ba6 1.0 0.8747000000000001 0.37470000000000003 0.1253 1.0000\n Ba Ba7 1.0 0.37470000000000003 0.1253 0.8747000000000001 1.0000\n Ba Ba8 1.0 0.6253 0.6253 0.6253 1.0000\n Ba Ba9 1.0 0.8747000000000001 0.1253 0.6253 1.0000\n Ba Ba10 1.0 0.1253 0.6253 0.8747000000000001 1.0000\n Ba Ba11 1.0 0.6253 0.8747000000000001 0.1253 1.0000\n Ba Ba12 1.0 0.37470000000000003 0.37470000000000003 0.37470000000000003 1.0000\n V V1 1.0 0.386985 0.693499 0.344399 1.0000\n V V2 1.0 0.613015 0.193499 0.155601 1.0000\n V V3 1.0 0.11301500000000002 0.306501 0.844399 1.0000\n V V4 1.0 0.886985 0.806501 0.655601 1.0000\n V V5 1.0 0.344399 0.386985 0.693499 1.0000\n V V6 1.0 0.155601 0.613015 0.193499 1.0000\n V V7 1.0 0.844399 0.11301500000000002 0.306501 1.0000\n V V8 1.0 0.655601 0.886985 0.806501 1.0000\n V V9 1.0 0.693499 0.344399 0.386985 1.0000\n V V10 1.0 0.193499 0.155601 0.613015 1.0000\n V V11 1.0 0.306501 0.844399 0.11301500000000002 1.0000\n V V12 1.0 0.806501 0.655601 0.886985 1.0000\n V V13 1.0 0.613015 0.306501 0.655601 1.0000\n V V14 1.0 0.386985 0.806501 0.844399 1.0000\n V V15 1.0 0.886985 0.693499 0.155601 1.0000\n V V16 1.0 0.11301500000000002 0.193499 0.344399 1.0000\n V V17 1.0 0.655601 0.613015 0.306501 1.0000\n V V18 1.0 0.844399 0.386985 0.806501 1.0000\n V V19 1.0 0.155601 0.886985 0.693499 1.0000\n V V20 1.0 0.344399 0.11301500000000002 0.193499 1.0000\n V V21 1.0 0.306501 0.655601 0.613015 1.0000\n V V22 1.0 0.806501 0.844399 0.386985 1.0000\n V V23 1.0 0.693499 0.155601 0.886985 1.0000\n V V24 1.0 0.193499 0.344399 0.11301500000000002 1.0000\n N N1 1.0 0.378759 0.838162 0.261204 1.0000\n N N2 1.0 0.621241 0.338162 0.238796 1.0000\n N N3 1.0 0.12124100000000002 0.161838 0.7612040000000001 1.0000\n N N4 1.0 0.8787590000000001 0.661838 0.738796 1.0000\n N N5 1.0 0.261204 0.378759 0.838162 1.0000\n N N6 1.0 0.238796 0.621241 0.338162 1.0000\n N N7 1.0 0.7612040000000001 0.12124100000000002 0.161838 1.0000\n N N8 1.0 0.738796 0.8787590000000001 0.661838 1.0000\n N N9 1.0 0.838162 0.261204 0.378759 1.0000\n N N10 1.0 0.338162 0.238796 0.621241 1.0000\n N N11 1.0 0.161838 0.7612040000000001 0.12124100000000002 1.0000\n N N12 1.0 0.661838 0.738796 0.8787590000000001 1.0000\n N N13 1.0 0.621241 0.161838 0.738796 1.0000\n N N14 1.0 0.378759 0.661838 0.7612040000000001 1.0000\n N N15 1.0 0.8787590000000001 0.838162 0.238796 1.0000\n N N16 1.0 0.12124100000000002 0.338162 0.261204 1.0000\n N N17 1.0 0.738796 0.621241 0.161838 1.0000\n N N18 1.0 0.7612040000000001 0.378759 0.661838 1.0000\n N N19 1.0 0.238796 0.8787590000000001 0.838162 1.0000\n N N20 1.0 0.261204 0.12124100000000002 0.338162 1.0000\n N N21 1.0 0.161838 0.738796 0.621241 1.0000\n N N22 1.0 0.661838 0.7612040000000001 0.378759 1.0000\n N N23 1.0 0.838162 0.238796 0.8787590000000001 1.0000\n N N24 1.0 0.338162 0.261204 0.12124100000000002 1.0000\n N N25 1.0 0.413648 0.7236400000000001 0.506137 1.0000\n N N26 1.0 0.586352 0.22364 0.9938630000000002 1.0000\n N N27 1.0 0.08635200000000001 0.27636 0.006137000000000001 1.0000\n N N28 1.0 0.913648 0.7763600000000002 0.493863 1.0000\n N N29 1.0 0.506137 0.413648 0.7236400000000001 1.0000\n N N30 1.0 0.9938630000000002 0.586352 0.22364 1.0000\n N N31 1.0 0.006137000000000001 0.08635200000000001 0.27636 1.0000\n N N32 1.0 0.493863 0.913648 0.7763600000000002 1.0000\n N N33 1.0 0.7236400000000001 0.506137 0.413648 1.0000\n N N34 1.0 0.22364 0.9938630000000002 0.586352 1.0000\n N N35 1.0 0.27636 0.006137000000000001 0.08635200000000001 1.0000\n N N36 1.0 0.7763600000000002 0.493863 0.913648 1.0000\n N N37 1.0 0.586352 0.27636 0.493863 1.0000\n N N38 1.0 0.413648 0.7763600000000002 0.006137000000000001 1.0000\n N N39 1.0 0.913648 0.7236400000000001 0.9938630000000002 1.0000\n N N40 1.0 0.08635200000000001 0.22364 0.506137 1.0000\n N N41 1.0 0.493863 0.586352 0.27636 1.0000\n N N42 1.0 0.006137000000000001 0.413648 0.7763600000000002 1.0000\n N N43 1.0 0.9938630000000002 0.913648 0.7236400000000001 1.0000\n N N44 1.0 0.506137 0.08635200000000001 0.22364 1.0000\n N N45 1.0 0.27636 0.493863 0.586352 1.0000\n N N46 1.0 0.7763600000000002 0.006137000000000001 0.413648 1.0000\n N N47 1.0 0.7236400000000001 0.9938630000000002 0.913648 1.0000\n N N48 1.0 0.22364 0.506137 0.08635200000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12V24N48Mo\n_chemical_formula_sum \"Ba12 V24 N48 Mo1\"\n_cell_length_a 10.936076\n_cell_length_b 10.936076\n_cell_length_c 10.936076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.0 0.0 0.0 1.0000\n Ba Ba5 1.0 0.1253 0.8747000000000001 0.37470000000000003 1.0000\n Ba Ba6 1.0 0.8747000000000001 0.37470000000000003 0.1253 1.0000\n Ba Ba7 1.0 0.37470000000000003 0.1253 0.8747000000000001 1.0000\n Ba Ba8 1.0 0.6253 0.6253 0.6253 1.0000\n Ba Ba9 1.0 0.8747000000000001 0.1253 0.6253 1.0000\n Ba Ba10 1.0 0.1253 0.6253 0.8747000000000001 1.0000\n Ba Ba11 1.0 0.6253 0.8747000000000001 0.1253 1.0000\n Ba Ba12 1.0 0.37470000000000003 0.37470000000000003 0.37470000000000003 1.0000\n V V1 1.0 0.386985 0.693499 0.344399 1.0000\n V V2 1.0 0.613015 0.193499 0.155601 1.0000\n V V3 1.0 0.11301500000000002 0.306501 0.844399 1.0000\n V V4 1.0 0.886985 0.806501 0.655601 1.0000\n V V5 1.0 0.344399 0.386985 0.693499 1.0000\n V V6 1.0 0.155601 0.613015 0.193499 1.0000\n V V7 1.0 0.844399 0.11301500000000002 0.306501 1.0000\n V V8 1.0 0.655601 0.886985 0.806501 1.0000\n V V9 1.0 0.693499 0.344399 0.386985 1.0000\n V V10 1.0 0.193499 0.155601 0.613015 1.0000\n V V11 1.0 0.306501 0.844399 0.11301500000000002 1.0000\n V V12 1.0 0.806501 0.655601 0.886985 1.0000\n V V13 1.0 0.613015 0.306501 0.655601 1.0000\n V V14 1.0 0.386985 0.806501 0.844399 1.0000\n V V15 1.0 0.886985 0.693499 0.155601 1.0000\n V V16 1.0 0.11301500000000002 0.193499 0.344399 1.0000\n V V17 1.0 0.655601 0.613015 0.306501 1.0000\n V V18 1.0 0.844399 0.386985 0.806501 1.0000\n V V19 1.0 0.155601 0.886985 0.693499 1.0000\n V V20 1.0 0.344399 0.11301500000000002 0.193499 1.0000\n V V21 1.0 0.306501 0.655601 0.613015 1.0000\n V V22 1.0 0.806501 0.844399 0.386985 1.0000\n V V23 1.0 0.693499 0.155601 0.886985 1.0000\n V V24 1.0 0.193499 0.344399 0.11301500000000002 1.0000\n N N1 1.0 0.378759 0.838162 0.261204 1.0000\n N N2 1.0 0.621241 0.338162 0.238796 1.0000\n N N3 1.0 0.12124100000000002 0.161838 0.7612040000000001 1.0000\n N N4 1.0 0.8787590000000001 0.661838 0.738796 1.0000\n N N5 1.0 0.261204 0.378759 0.838162 1.0000\n N N6 1.0 0.238796 0.621241 0.338162 1.0000\n N N7 1.0 0.7612040000000001 0.12124100000000002 0.161838 1.0000\n N N8 1.0 0.738796 0.8787590000000001 0.661838 1.0000\n N N9 1.0 0.838162 0.261204 0.378759 1.0000\n N N10 1.0 0.338162 0.238796 0.621241 1.0000\n N N11 1.0 0.161838 0.7612040000000001 0.12124100000000002 1.0000\n N N12 1.0 0.661838 0.738796 0.8787590000000001 1.0000\n N N13 1.0 0.621241 0.161838 0.738796 1.0000\n N N14 1.0 0.378759 0.661838 0.7612040000000001 1.0000\n N N15 1.0 0.8787590000000001 0.838162 0.238796 1.0000\n N N16 1.0 0.12124100000000002 0.338162 0.261204 1.0000\n N N17 1.0 0.738796 0.621241 0.161838 1.0000\n N N18 1.0 0.7612040000000001 0.378759 0.661838 1.0000\n N N19 1.0 0.238796 0.8787590000000001 0.838162 1.0000\n N N20 1.0 0.261204 0.12124100000000002 0.338162 1.0000\n N N21 1.0 0.161838 0.738796 0.621241 1.0000\n N N22 1.0 0.661838 0.7612040000000001 0.378759 1.0000\n N N23 1.0 0.838162 0.238796 0.8787590000000001 1.0000\n N N24 1.0 0.338162 0.261204 0.12124100000000002 1.0000\n N N25 1.0 0.413648 0.7236400000000001 0.506137 1.0000\n N N26 1.0 0.586352 0.22364 0.9938630000000002 1.0000\n N N27 1.0 0.08635200000000001 0.27636 0.006137000000000001 1.0000\n N N28 1.0 0.913648 0.7763600000000002 0.493863 1.0000\n N N29 1.0 0.506137 0.413648 0.7236400000000001 1.0000\n N N30 1.0 0.9938630000000002 0.586352 0.22364 1.0000\n N N31 1.0 0.006137000000000001 0.08635200000000001 0.27636 1.0000\n N N32 1.0 0.493863 0.913648 0.7763600000000002 1.0000\n N N33 1.0 0.7236400000000001 0.506137 0.413648 1.0000\n N N34 1.0 0.22364 0.9938630000000002 0.586352 1.0000\n N N35 1.0 0.27636 0.006137000000000001 0.08635200000000001 1.0000\n N N36 1.0 0.7763600000000002 0.493863 0.913648 1.0000\n N N37 1.0 0.586352 0.27636 0.493863 1.0000\n N N38 1.0 0.413648 0.7763600000000002 0.006137000000000001 1.0000\n N N39 1.0 0.913648 0.7236400000000001 0.9938630000000002 1.0000\n N N40 1.0 0.08635200000000001 0.22364 0.506137 1.0000\n N N41 1.0 0.493863 0.586352 0.27636 1.0000\n N N42 1.0 0.006137000000000001 0.413648 0.7763600000000002 1.0000\n N N43 1.0 0.9938630000000002 0.913648 0.7236400000000001 1.0000\n N N44 1.0 0.506137 0.08635200000000001 0.22364 1.0000\n N N45 1.0 0.27636 0.493863 0.586352 1.0000\n N N46 1.0 0.7763600000000002 0.006137000000000001 0.413648 1.0000\n N N47 1.0 0.7236400000000001 0.9938630000000002 0.913648 1.0000\n N N48 1.0 0.22364 0.506137 0.08635200000000001 1.0000\n Mo Mo1 1.0 0.68617728 0.3922196 0.8413630000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e30fdd38-5573-41bf-b779-c048f30eb01b", "mp_id": "mp-19408", "action_prompt": "Insert a H atom in the line between atoms at indices 13 and 6, and the inserted atom must be 5.44 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8O20\n_chemical_formula_sum \"Li4 V8 O20\"\n_cell_length_a 3.642142\n_cell_length_b 9.89108\n_cell_length_c 11.118627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.177021 0.7783489999999998 1.0000\n Li Li2 1.0 0.75 0.822979 0.221651 1.0000\n Li Li3 1.0 0.75 0.322979 0.278349 1.0000\n Li Li4 1.0 0.25 0.677021 0.7216510000000002 1.0000\n V V1 1.0 0.25 0.376822 0.504122 1.0000\n V V2 1.0 0.75 0.623178 0.495878 1.0000\n V V3 1.0 0.75 0.12317799999999998 0.004122 1.0000\n V V4 1.0 0.25 0.876822 0.995878 1.0000\n V V5 1.0 0.25 0.067267 0.40318199999999993 1.0000\n V V6 1.0 0.75 0.932733 0.596818 1.0000\n V V7 1.0 0.75 0.432733 0.903182 1.0000\n V V8 1.0 0.25 0.567267 0.096818 1.0000\n O O1 1.0 0.25 0.240836 0.369156 1.0000\n O O2 1.0 0.75 0.759164 0.630844 1.0000\n O O3 1.0 0.75 0.259164 0.869156 1.0000\n O O4 1.0 0.25 0.740836 0.130844 1.0000\n O O5 1.0 0.25 0.48106299999999996 0.222544 1.0000\n O O6 1.0 0.75 0.518937 0.777456 1.0000\n O O7 1.0 0.75 0.018937 0.722544 1.0000\n O O8 1.0 0.25 0.981063 0.277456 1.0000\n O O9 1.0 0.25 0.28098 0.626539 1.0000\n O O10 1.0 0.75 0.71902 0.37346099999999993 1.0000\n O O11 1.0 0.75 0.21901999999999996 0.126539 1.0000\n O O12 1.0 0.25 0.78098 0.8734610000000002 1.0000\n O O13 1.0 0.25 0.572115 0.549272 1.0000\n O O14 1.0 0.75 0.42788499999999996 0.450728 1.0000\n O O15 1.0 0.75 0.927885 0.049272 1.0000\n O O16 1.0 0.25 0.072115 0.9507280000000001 1.0000\n O O17 1.0 0.25 0.440883 0.955999 1.0000\n O O18 1.0 0.75 0.559117 0.044001 1.0000\n O O19 1.0 0.75 0.059117 0.45599899999999993 1.0000\n O O20 1.0 0.25 0.940883 0.544001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8O20H\n_chemical_formula_sum \"Li4 V8 O20 H1\"\n_cell_length_a 3.642142\n_cell_length_b 9.89108\n_cell_length_c 11.118627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.177021 0.7783489999999998 1.0000\n Li Li2 1.0 0.75 0.822979 0.221651 1.0000\n Li Li3 1.0 0.75 0.322979 0.278349 1.0000\n Li Li4 1.0 0.25 0.677021 0.7216510000000002 1.0000\n V V1 1.0 0.25 0.376822 0.504122 1.0000\n V V2 1.0 0.75 0.623178 0.495878 1.0000\n V V3 1.0 0.75 0.12317799999999998 0.004122 1.0000\n V V4 1.0 0.25 0.876822 0.995878 1.0000\n V V5 1.0 0.25 0.067267 0.40318199999999993 1.0000\n V V6 1.0 0.75 0.932733 0.596818 1.0000\n V V7 1.0 0.75 0.432733 0.903182 1.0000\n V V8 1.0 0.25 0.567267 0.096818 1.0000\n O O1 1.0 0.25 0.240836 0.369156 1.0000\n O O2 1.0 0.75 0.759164 0.630844 1.0000\n O O3 1.0 0.75 0.259164 0.869156 1.0000\n O O4 1.0 0.25 0.740836 0.130844 1.0000\n O O5 1.0 0.25 0.48106299999999996 0.222544 1.0000\n O O6 1.0 0.75 0.518937 0.777456 1.0000\n O O7 1.0 0.75 0.018937 0.722544 1.0000\n O O8 1.0 0.25 0.981063 0.277456 1.0000\n O O9 1.0 0.25 0.28098 0.626539 1.0000\n O O10 1.0 0.75 0.71902 0.37346099999999993 1.0000\n O O11 1.0 0.75 0.21901999999999996 0.126539 1.0000\n O O12 1.0 0.25 0.78098 0.8734610000000002 1.0000\n O O13 1.0 0.25 0.572115 0.549272 1.0000\n O O14 1.0 0.75 0.42788499999999996 0.450728 1.0000\n O O15 1.0 0.75 0.927885 0.049272 1.0000\n O O16 1.0 0.25 0.072115 0.9507280000000001 1.0000\n O O17 1.0 0.25 0.440883 0.955999 1.0000\n O O18 1.0 0.75 0.559117 0.044001 1.0000\n O O19 1.0 0.75 0.059117 0.45599899999999993 1.0000\n O O20 1.0 0.25 0.940883 0.544001 1.0000\n H H1 1.0 0.75 0.390928106 0.26797196200000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e59c631-10f2-4098-9ebb-aa4366b6aad3", "mp_id": "mp-661715", "action_prompt": "Insert a Mn atom in the line between atoms at indices 15 and 1, and the inserted atom must be 5.36 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2\n_chemical_formula_sum \"Ti2 S2 Cl12 O2\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2Mn\n_chemical_formula_sum \"Ti2 S2 Cl12 O2 Mn1\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n Mn Mn1 1.0 0.562389925 0.42585694999999996 0.552605865 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "187d92b2-df83-4bb4-a5a3-cd8750071423", "mp_id": "mp-1182382", "action_prompt": "Insert a Se atom in the line between atoms at indices 15 and 3, and the inserted atom must be 0.89 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2O20\n_chemical_formula_sum \"Ca2 O20\"\n_cell_length_a 5.608848\n_cell_length_b 5.608848\n_cell_length_c 8.40503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.75 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.323102 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.8231020000000003 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.676898 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.176898 1.0000\n O O5 1.0 0.113188 0.3382470000000001 0.42392700000000016 1.0000\n O O6 1.0 0.886812 0.661753 0.42392700000000016 1.0000\n O O7 1.0 0.661753 0.113188 0.42392700000000016 1.0000\n O O8 1.0 0.3382470000000001 0.886812 0.42392700000000016 1.0000\n O O9 1.0 0.886812 0.3382470000000001 0.9239270000000002 1.0000\n O O10 1.0 0.113188 0.661753 0.9239270000000002 1.0000\n O O11 1.0 0.3382470000000001 0.113188 0.9239270000000002 1.0000\n O O12 1.0 0.661753 0.886812 0.9239270000000002 1.0000\n O O13 1.0 0.886812 0.661753 0.576073 1.0000\n O O14 1.0 0.113188 0.3382470000000001 0.576073 1.0000\n O O15 1.0 0.3382470000000001 0.886812 0.576073 1.0000\n O O16 1.0 0.661753 0.113188 0.576073 1.0000\n O O17 1.0 0.113188 0.661753 0.076073 1.0000\n O O18 1.0 0.886812 0.3382470000000001 0.076073 1.0000\n O O19 1.0 0.661753 0.886812 0.076073 1.0000\n O O20 1.0 0.3382470000000001 0.113188 0.076073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2O20Se\n_chemical_formula_sum \"Ca2 O20 Se1\"\n_cell_length_a 5.608848\n_cell_length_b 5.608848\n_cell_length_c 8.40503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.75 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.323102 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.8231020000000003 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.676898 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.176898 1.0000\n O O5 1.0 0.113188 0.3382470000000001 0.42392700000000016 1.0000\n O O6 1.0 0.886812 0.661753 0.42392700000000016 1.0000\n O O7 1.0 0.661753 0.113188 0.42392700000000016 1.0000\n O O8 1.0 0.3382470000000001 0.886812 0.42392700000000016 1.0000\n O O9 1.0 0.886812 0.3382470000000001 0.9239270000000002 1.0000\n O O10 1.0 0.113188 0.661753 0.9239270000000002 1.0000\n O O11 1.0 0.3382470000000001 0.113188 0.9239270000000002 1.0000\n O O12 1.0 0.661753 0.886812 0.9239270000000002 1.0000\n O O13 1.0 0.886812 0.661753 0.576073 1.0000\n O O14 1.0 0.113188 0.3382470000000001 0.576073 1.0000\n O O15 1.0 0.3382470000000001 0.886812 0.576073 1.0000\n O O16 1.0 0.661753 0.113188 0.576073 1.0000\n O O17 1.0 0.113188 0.661753 0.076073 1.0000\n O O18 1.0 0.886812 0.3382470000000001 0.076073 1.0000\n O O19 1.0 0.661753 0.886812 0.076073 1.0000\n O O20 1.0 0.3382470000000001 0.113188 0.076073 1.0000\n Se Se1 1.0 0.22265579599999996 0.38402309900000003 0.645982207 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9bd2bd0-265e-4517-8fb0-7fcbb7d92025", "mp_id": "mp-1228061", "action_prompt": "Insert a Cr atom in the line between atoms at indices 7 and 6, and the inserted atom must be 0.49 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4Cr\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4 Cr1\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n Cr Cr1 1.0 0.05599999999999999 0.055999999999999994 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38f6c160-1796-4ef4-bb82-6865e321a3a7", "mp_id": "mp-24674", "action_prompt": "Insert a Ni atom in the line between atoms at indices 25 and 26, and the inserted atom must be 2.19 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be6P4H8O20\n_chemical_formula_sum \"Be6 P4 H8 O20\"\n_cell_length_a 8.40993268\n_cell_length_b 8.40993268\n_cell_length_c 9.64631995\n_cell_angle_alpha 85.36159719\n_cell_angle_beta 85.36159719\n_cell_angle_gamma 31.91254212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29312800000000006 0.202232 0.342441 1.0000\n Be Be2 1.0 0.7977680000000003 0.7068719999999997 0.157559 1.0000\n Be Be3 1.0 0.7068720000000001 0.797768 0.657559 1.0000\n Be Be4 1.0 0.20223199999999997 0.293128 0.8424409999999999 1.0000\n Be Be5 1.0 0.18842100000000028 0.8115789999999997 0.25 1.0000\n Be Be6 1.0 0.8115790000000002 0.1884209999999999 0.75 1.0000\n P P1 1.0 0.197717 0.11347499999999998 0.105303 1.0000\n P P2 1.0 0.11347500000000002 0.197717 0.605303 1.0000\n P P3 1.0 0.8022829999999999 0.8865250000000001 0.894697 1.0000\n P P4 1.0 0.886525 0.802283 0.394697 1.0000\n H H1 1.0 0.6635369999999999 0.468842 0.311393 1.0000\n H H2 1.0 0.7652770000000001 0.4175129999999999 0.904226 1.0000\n H H3 1.0 0.5824870000000001 0.23472299999999996 0.595774 1.0000\n H H4 1.0 0.23472299999999993 0.582487 0.095774 1.0000\n H H5 1.0 0.4175130000000001 0.765277 0.404226 1.0000\n H H6 1.0 0.4688419999999999 0.663537 0.8113930000000001 1.0000\n H H7 1.0 0.33646300000000007 0.531158 0.688607 1.0000\n H H8 1.0 0.531158 0.336463 0.188607 1.0000\n O O1 1.0 0.5409260000000001 0.8126699999999999 0.108432 1.0000\n O O2 1.0 0.8126700000000001 0.540926 0.608432 1.0000\n O O3 1.0 0.45907400000000004 0.18732999999999997 0.8915680000000001 1.0000\n O O4 1.0 0.18733000000000002 0.459074 0.391568 1.0000\n O O5 1.0 0.9137239999999999 0.7513 0.043794 1.0000\n O O6 1.0 0.6307240000000001 0.46154899999999993 0.8543280000000001 1.0000\n O O7 1.0 0.08627600000000003 0.2487 0.9562060000000001 1.0000\n O O8 1.0 0.7513 0.913724 0.543794 1.0000\n O O9 1.0 0.900495 0.662791 0.800929 1.0000\n O O10 1.0 0.33720900000000004 0.09950499999999998 0.699071 1.0000\n O O11 1.0 0.09950500000000001 0.337209 0.199071 1.0000\n O O12 1.0 0.6627910000000001 0.900495 0.300929 1.0000\n O O13 1.0 0.2486999999999997 0.086276 0.456206 1.0000\n O O14 1.0 0.5384510000000001 0.3692759999999999 0.645672 1.0000\n O O15 1.0 0.369276 0.538451 0.145672 1.0000\n O O16 1.0 0.46154900000000004 0.630724 0.354328 1.0000\n O O17 1.0 0.047561 0.086312 0.16781 1.0000\n O O18 1.0 0.08631200000000001 0.047561 0.66781 1.0000\n O O19 1.0 0.952439 0.913688 0.8321900000000001 1.0000\n O O20 1.0 0.9136880000000001 0.9524389999999999 0.33219 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be6P4H8O20Ni\n_chemical_formula_sum \"Be6 P4 H8 O20 Ni1\"\n_cell_length_a 8.40993268\n_cell_length_b 8.40993268\n_cell_length_c 9.64631995\n_cell_angle_alpha 85.36159719\n_cell_angle_beta 85.36159719\n_cell_angle_gamma 31.91254212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29312800000000006 0.202232 0.342441 1.0000\n Be Be2 1.0 0.7977680000000003 0.7068719999999997 0.157559 1.0000\n Be Be3 1.0 0.7068720000000001 0.797768 0.657559 1.0000\n Be Be4 1.0 0.20223199999999997 0.293128 0.8424409999999999 1.0000\n Be Be5 1.0 0.18842100000000028 0.8115789999999997 0.25 1.0000\n Be Be6 1.0 0.8115790000000002 0.1884209999999999 0.75 1.0000\n P P1 1.0 0.197717 0.11347499999999998 0.105303 1.0000\n P P2 1.0 0.11347500000000002 0.197717 0.605303 1.0000\n P P3 1.0 0.8022829999999999 0.8865250000000001 0.894697 1.0000\n P P4 1.0 0.886525 0.802283 0.394697 1.0000\n H H1 1.0 0.6635369999999999 0.468842 0.311393 1.0000\n H H2 1.0 0.7652770000000001 0.4175129999999999 0.904226 1.0000\n H H3 1.0 0.5824870000000001 0.23472299999999996 0.595774 1.0000\n H H4 1.0 0.23472299999999993 0.582487 0.095774 1.0000\n H H5 1.0 0.4175130000000001 0.765277 0.404226 1.0000\n H H6 1.0 0.4688419999999999 0.663537 0.8113930000000001 1.0000\n H H7 1.0 0.33646300000000007 0.531158 0.688607 1.0000\n H H8 1.0 0.531158 0.336463 0.188607 1.0000\n O O1 1.0 0.5409260000000001 0.8126699999999999 0.108432 1.0000\n O O2 1.0 0.8126700000000001 0.540926 0.608432 1.0000\n O O3 1.0 0.45907400000000004 0.18732999999999997 0.8915680000000001 1.0000\n O O4 1.0 0.18733000000000002 0.459074 0.391568 1.0000\n O O5 1.0 0.9137239999999999 0.7513 0.043794 1.0000\n O O6 1.0 0.6307240000000001 0.46154899999999993 0.8543280000000001 1.0000\n O O7 1.0 0.08627600000000003 0.2487 0.9562060000000001 1.0000\n O O8 1.0 0.7513 0.913724 0.543794 1.0000\n O O9 1.0 0.900495 0.662791 0.800929 1.0000\n O O10 1.0 0.33720900000000004 0.09950499999999998 0.699071 1.0000\n O O11 1.0 0.09950500000000001 0.337209 0.199071 1.0000\n O O12 1.0 0.6627910000000001 0.900495 0.300929 1.0000\n O O13 1.0 0.2486999999999997 0.086276 0.456206 1.0000\n O O14 1.0 0.5384510000000001 0.3692759999999999 0.645672 1.0000\n O O15 1.0 0.369276 0.538451 0.145672 1.0000\n O O16 1.0 0.46154900000000004 0.630724 0.354328 1.0000\n O O17 1.0 0.047561 0.086312 0.16781 1.0000\n O O18 1.0 0.08631200000000001 0.047561 0.66781 1.0000\n O O19 1.0 0.952439 0.913688 0.8321900000000001 1.0000\n O O20 1.0 0.9136880000000001 0.9524389999999999 0.33219 1.0000\n Ni Ni1 1.0 0.8721479500000003 0.7104682699999999 0.75207335 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee8d3556-fbbd-4d50-ab38-b32d6fdf4993", "mp_id": "mp-1213937", "action_prompt": "Insert a Pu atom in the line between atoms at indices 25 and 36, and the inserted atom must be 1.81 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr10Cu2Ge4O24Pu\n_chemical_formula_sum \"Cr10 Cu2 Ge4 O24 Pu1\"\n_cell_length_a 9.61180683\n_cell_length_b 9.61180683\n_cell_length_c 6.050288\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.79372469000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.672244 0.327756 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.327756 0.672244 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.327756 0.672244 0.0 1.0000\n Cr Cr4 1.0 0.672244 0.327756 0.0 1.0000\n Cr Cr5 1.0 0.161381 0.334958 0.7499999999999999 1.0000\n Cr Cr6 1.0 0.838619 0.665042 0.25 1.0000\n Cr Cr7 1.0 0.334958 0.161381 0.7499999999999999 1.0000\n Cr Cr8 1.0 0.665042 0.838619 0.25 1.0000\n Cr Cr9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr10 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.622798 0.622798 0.7499999999999999 1.0000\n Cu Cu2 1.0 0.377202 0.377202 0.25 1.0000\n Ge Ge1 1.0 0.023964999999999896 0.689268 0.7499999999999999 1.0000\n Ge Ge2 1.0 0.9760350000000001 0.310732 0.25 1.0000\n Ge Ge3 1.0 0.6892680000000001 0.023965 0.7499999999999999 1.0000\n Ge Ge4 1.0 0.310732 0.976035 0.25 1.0000\n O O1 1.0 0.9046710000000001 0.578048 0.507635 1.0000\n O O2 1.0 0.09532900000000007 0.421952 0.492365 1.0000\n O O3 1.0 0.09532900000000007 0.421952 0.007635 1.0000\n O O4 1.0 0.5780480000000001 0.904671 0.9923649999999999 1.0000\n O O5 1.0 0.9046710000000001 0.578048 0.9923649999999999 1.0000\n O O6 1.0 0.421952 0.09532899999999996 0.007635 1.0000\n O O7 1.0 0.421952 0.09532899999999996 0.492365 1.0000\n O O8 1.0 0.5780480000000001 0.904671 0.507635 1.0000\n O O9 1.0 0.383267 0.576224 0.7499999999999999 1.0000\n O O10 1.0 0.616733 0.423776 0.25 1.0000\n O O11 1.0 0.576224 0.38326699999999997 0.7499999999999999 1.0000\n O O12 1.0 0.423776 0.616733 0.25 1.0000\n O O13 1.0 0.23275999999999977 0.7358379999999997 0.7499999999999999 1.0000\n O O14 1.0 0.7672400000000001 0.264162 0.25 1.0000\n O O15 1.0 0.7358370000000001 0.23276 0.7499999999999999 1.0000\n O O16 1.0 0.264162 0.76724 0.25 1.0000\n O O17 1.0 0.9143070000000001 0.07818899999999997 0.7499999999999999 1.0000\n O O18 1.0 0.08569300000000006 0.921811 0.25 1.0000\n O O19 1.0 0.0781889999999998 0.9143069999999998 0.7499999999999999 1.0000\n O O20 1.0 0.9218110000000002 0.085693 0.25 1.0000\n O O21 1.0 0.231831 0.231831 0.531316 1.0000\n O O22 1.0 0.7681690000000001 0.768169 0.468684 1.0000\n O O23 1.0 0.7681690000000001 0.768169 0.031316 1.0000\n O O24 1.0 0.231831 0.231831 0.968684 1.0000\n Pu Pu1 1.0 0.41273494 0.32204514999999995 0.39909748000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "782cc6e8-9d39-45f2-bd50-f29746dd91fb", "mp_id": "mp-1112637", "action_prompt": "Insert a Bi atom in the line between atoms at indices 5 and 3, and the inserted atom must be 1.60 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TlCuF6\n_chemical_formula_sum \"Cs2 Tl1 Cu1 F6\"\n_cell_length_a 6.35045246\n_cell_length_b 6.3504524600000005\n_cell_length_c 6.35045246\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7328619999999999 0.26713800000000004 0.267138 1.0000\n F F2 1.0 0.2671379999999999 0.26713800000000004 0.732862 1.0000\n F F3 1.0 0.2671379999999998 0.7328620000000001 0.732862 1.0000\n F F4 1.0 0.2671379999999998 0.7328620000000001 0.267138 1.0000\n F F5 1.0 0.7328619999999999 0.26713800000000004 0.732862 1.0000\n F F6 1.0 0.7328619999999999 0.7328620000000001 0.267138 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TlCuF6Bi\n_chemical_formula_sum \"Cs2 Tl1 Cu1 F6 Bi1\"\n_cell_length_a 6.35045246\n_cell_length_b 6.3504524600000005\n_cell_length_c 6.35045246\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7328619999999999 0.26713800000000004 0.267138 1.0000\n F F2 1.0 0.2671379999999999 0.26713800000000004 0.732862 1.0000\n F F3 1.0 0.2671379999999998 0.7328620000000001 0.732862 1.0000\n F F4 1.0 0.2671379999999998 0.7328620000000001 0.267138 1.0000\n F F5 1.0 0.7328619999999999 0.26713800000000004 0.732862 1.0000\n F F6 1.0 0.7328619999999999 0.7328620000000001 0.267138 1.0000\n Bi Bi1 1.0 0.445743154 0.4457431539999999 0.5542568459999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cecbc7c-7736-4057-8be8-66167278c7e9", "mp_id": "mp-1245065", "action_prompt": "Insert a Mg atom in the line between atoms at indices 16 and 46, and the inserted atom must be 5.57 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al40O60\n_chemical_formula_sum \"Al40 O60\"\n_cell_length_a 10.70168287\n_cell_length_b 10.210161070000002\n_cell_length_c 10.265134760000002\n_cell_angle_alpha 94.11714713\n_cell_angle_beta 87.6274472\n_cell_angle_gamma 99.61043361999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7188160000000001 0.023046000000000014 0.833922 1.0000\n Al Al2 1.0 0.7539720000000001 0.031724 0.402905 1.0000\n Al Al3 1.0 0.26812 0.382841 0.208604 1.0000\n Al Al4 1.0 0.985726 0.423389 0.506238 1.0000\n Al Al5 1.0 0.821215 0.982797 0.135821 1.0000\n Al Al6 1.0 0.316184 0.862095 0.122056 1.0000\n Al Al7 1.0 0.18543900000000008 0.946994 0.513922 1.0000\n Al Al8 1.0 0.171793 0.255503 0.614014 1.0000\n Al Al9 1.0 0.23509900000000003 0.24680399999999997 0.900563 1.0000\n Al Al10 1.0 0.490674 0.325332 0.054222000000000006 1.0000\n Al Al11 1.0 0.44614899999999974 0.478013 0.640261 1.0000\n Al Al12 1.0 0.32526000000000005 0.965492 0.8399490000000001 1.0000\n Al Al13 1.0 0.538875 0.969317 0.619049 1.0000\n Al Al14 1.0 0.948425 0.009793 0.654324 1.0000\n Al Al15 1.0 0.527593 0.06228500000000001 0.328038 1.0000\n Al Al16 1.0 0.635047 0.726865 0.748703 1.0000\n Al Al17 1.0 0.013857000000000001 0.254316 0.094874 1.0000\n Al Al18 1.0 0.715588 0.737838 0.276451 1.0000\n Al Al19 1.0 0.224163 0.088171 0.24689800000000003 1.0000\n Al Al20 1.0 0.575821 0.865246 0.031146000000000004 1.0000\n Al Al21 1.0 0.9345850000000001 0.192608 0.840837 1.0000\n Al Al22 1.0 0.416711 0.600762 0.9328830000000001 1.0000\n Al Al23 1.0 0.8162380000000001 0.715056 0.967112 1.0000\n Al Al24 1.0 0.182228 0.652771 0.342891 1.0000\n Al Al25 1.0 0.073126 0.970275 0.9949710000000002 1.0000\n Al Al26 1.0 0.414307 0.20668799999999998 0.627425 1.0000\n Al Al27 1.0 0.129527 0.517545 0.8046860000000001 1.0000\n Al Al28 1.0 0.551282 0.59674 0.141102 1.0000\n Al Al29 1.0 0.884784 0.472693 0.021668 1.0000\n Al Al30 1.0 0.062050999999999974 0.779754 0.749678 1.0000\n Al Al31 1.0 0.640303 0.286386 0.777363 1.0000\n Al Al32 1.0 0.471573 0.305455 0.34272 1.0000\n Al Al33 1.0 0.447083 0.565684 0.386694 1.0000\n Al Al34 1.0 0.307166 0.732334 0.606952 1.0000\n Al Al35 1.0 0.715449 0.49973999999999996 0.515701 1.0000\n Al Al36 1.0 0.880794 0.517297 0.293318 1.0000\n Al Al37 1.0 0.12435099999999999 0.58249 0.071349 1.0000\n Al Al38 1.0 0.839973 0.54382 0.744027 1.0000\n Al Al39 1.0 0.005254999999999999 0.111911 0.379124 1.0000\n Al Al40 1.0 0.703574 0.219791 0.120541 1.0000\n O O1 1.0 0.9182000000000001 0.8773399999999999 0.038771 1.0000\n O O2 1.0 0.073661 0.169134 0.223776 1.0000\n O O3 1.0 0.619937 0.276879 0.96121 1.0000\n O O4 1.0 0.062966 0.278097 0.479543 1.0000\n O O5 1.0 0.537887 0.228781 0.190794 1.0000\n O O6 1.0 0.955979 0.332545 0.953576 1.0000\n O O7 1.0 0.40473099999999995 0.902768 0.967129 1.0000\n O O8 1.0 0.128525 0.009879999999999991 0.378682 1.0000\n O O9 1.0 0.505446 0.492338 0.998483 1.0000\n O O10 1.0 0.04921299999999998 0.8871079999999999 0.616751 1.0000\n O O11 1.0 0.257596 0.102128 0.586842 1.0000\n O O12 1.0 0.039394 0.55589 0.396017 1.0000\n O O13 1.0 0.8782220000000001 0.979674 0.297781 1.0000\n O O14 1.0 0.655745 0.025146000000000005 0.9957530000000001 1.0000\n O O15 1.0 0.67579 0.878853 0.182279 1.0000\n O O16 1.0 0.038456 0.165764 0.702465 1.0000\n O O17 1.0 0.15459 0.896316 0.85999 1.0000\n O O18 1.0 0.724555 0.637498 0.641011 1.0000\n O O19 1.0 0.463236 0.719989 0.074877 1.0000\n O O20 1.0 0.380997 0.8905279999999999 0.677927 1.0000\n O O21 1.0 0.19631800000000002 0.9720930000000001 0.107302 1.0000\n O O22 1.0 0.9887990000000001 0.480331 0.677158 1.0000\n O O23 1.0 0.469222 0.44734100000000004 0.23178899999999997 1.0000\n O O24 1.0 0.857115 0.148561 0.090952 1.0000\n O O25 1.0 0.907094 0.722123 0.799612 1.0000\n O O26 1.0 0.305531 0.24978999999999998 0.299268 1.0000\n O O27 1.0 0.327046 0.134895 0.8271070000000001 1.0000\n O O28 1.0 0.030766999999999996 0.577632 0.9296310000000001 1.0000\n O O29 1.0 0.546059 0.45461299999999993 0.468135 1.0000\n O O30 1.0 0.17874799999999996 0.67085 0.708898 1.0000\n O O31 1.0 0.551119 0.685741 0.307591 1.0000\n O O32 1.0 0.238434 0.788005 0.466264 1.0000\n O O33 1.0 0.7812130000000002 0.63087 0.37517 1.0000\n O O34 1.0 0.286323 0.532662 0.327242 1.0000\n O O35 1.0 0.874735 0.06192799999999999 0.520018 1.0000\n O O36 1.0 0.8811250000000002 2.900000000000182e-05 0.814719 1.0000\n O O37 1.0 0.193088 0.360723 0.785215 1.0000\n O O38 1.0 0.493954 0.352439 0.731078 1.0000\n O O39 1.0 0.404985 0.620498 0.549044 1.0000\n O O40 1.0 0.9651370000000001 0.588299 0.153725 1.0000\n O O41 1.0 0.693482 0.127107 0.290271 1.0000\n O O42 1.0 0.7331359999999996 0.404254 0.667517 1.0000\n O O43 1.0 0.20919600000000002 0.717113 0.181716 1.0000\n O O44 1.0 0.8013110000000001 0.385669 0.162677 1.0000\n O O45 1.0 0.31887 0.298962 0.048365 1.0000\n O O46 1.0 0.545475 0.128281 0.689416 1.0000\n O O47 1.0 0.83362 0.40996299999999997 0.433267 1.0000\n O O48 1.0 0.38596400000000003 0.977641 0.251938 1.0000\n O O49 1.0 0.722638 0.649821 0.120991 1.0000\n O O50 1.0 0.640803 0.8981449999999999 0.712257 1.0000\n O O51 1.0 0.786867 0.533157 0.91183 1.0000\n O O52 1.0 0.7724550000000004 0.189365 0.79021 1.0000\n O O53 1.0 0.482265 0.18006300000000003 0.45158800000000004 1.0000\n O O54 1.0 0.4814580000000001 0.6236260000000001 0.771525 1.0000\n O O55 1.0 0.32542300000000013 0.34856 0.571814 1.0000\n O O56 1.0 0.125838 0.413127 0.136228 1.0000\n O O57 1.0 0.675689 0.775521 0.913517 1.0000\n O O58 1.0 0.084143 0.14713199999999999 0.9610639999999999 1.0000\n O O59 1.0 0.254144 0.577031 0.9412460000000001 1.0000\n O O60 1.0 0.594948 0.9588289999999999 0.45360500000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al40O60Mg\n_chemical_formula_sum \"Al40 O60 Mg1\"\n_cell_length_a 10.70168287\n_cell_length_b 10.210161070000002\n_cell_length_c 10.265134760000002\n_cell_angle_alpha 94.11714713\n_cell_angle_beta 87.6274472\n_cell_angle_gamma 99.61043361999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7188160000000001 0.023046000000000014 0.833922 1.0000\n Al Al2 1.0 0.7539720000000001 0.031724 0.402905 1.0000\n Al Al3 1.0 0.26812 0.382841 0.208604 1.0000\n Al Al4 1.0 0.985726 0.423389 0.506238 1.0000\n Al Al5 1.0 0.821215 0.982797 0.135821 1.0000\n Al Al6 1.0 0.316184 0.862095 0.122056 1.0000\n Al Al7 1.0 0.18543900000000008 0.946994 0.513922 1.0000\n Al Al8 1.0 0.171793 0.255503 0.614014 1.0000\n Al Al9 1.0 0.23509900000000003 0.24680399999999997 0.900563 1.0000\n Al Al10 1.0 0.490674 0.325332 0.054222000000000006 1.0000\n Al Al11 1.0 0.44614899999999974 0.478013 0.640261 1.0000\n Al Al12 1.0 0.32526000000000005 0.965492 0.8399490000000001 1.0000\n Al Al13 1.0 0.538875 0.969317 0.619049 1.0000\n Al Al14 1.0 0.948425 0.009793 0.654324 1.0000\n Al Al15 1.0 0.527593 0.06228500000000001 0.328038 1.0000\n Al Al16 1.0 0.635047 0.726865 0.748703 1.0000\n Al Al17 1.0 0.013857000000000001 0.254316 0.094874 1.0000\n Al Al18 1.0 0.715588 0.737838 0.276451 1.0000\n Al Al19 1.0 0.224163 0.088171 0.24689800000000003 1.0000\n Al Al20 1.0 0.575821 0.865246 0.031146000000000004 1.0000\n Al Al21 1.0 0.9345850000000001 0.192608 0.840837 1.0000\n Al Al22 1.0 0.416711 0.600762 0.9328830000000001 1.0000\n Al Al23 1.0 0.8162380000000001 0.715056 0.967112 1.0000\n Al Al24 1.0 0.182228 0.652771 0.342891 1.0000\n Al Al25 1.0 0.073126 0.970275 0.9949710000000002 1.0000\n Al Al26 1.0 0.414307 0.20668799999999998 0.627425 1.0000\n Al Al27 1.0 0.129527 0.517545 0.8046860000000001 1.0000\n Al Al28 1.0 0.551282 0.59674 0.141102 1.0000\n Al Al29 1.0 0.884784 0.472693 0.021668 1.0000\n Al Al30 1.0 0.062050999999999974 0.779754 0.749678 1.0000\n Al Al31 1.0 0.640303 0.286386 0.777363 1.0000\n Al Al32 1.0 0.471573 0.305455 0.34272 1.0000\n Al Al33 1.0 0.447083 0.565684 0.386694 1.0000\n Al Al34 1.0 0.307166 0.732334 0.606952 1.0000\n Al Al35 1.0 0.715449 0.49973999999999996 0.515701 1.0000\n Al Al36 1.0 0.880794 0.517297 0.293318 1.0000\n Al Al37 1.0 0.12435099999999999 0.58249 0.071349 1.0000\n Al Al38 1.0 0.839973 0.54382 0.744027 1.0000\n Al Al39 1.0 0.005254999999999999 0.111911 0.379124 1.0000\n Al Al40 1.0 0.703574 0.219791 0.120541 1.0000\n O O1 1.0 0.9182000000000001 0.8773399999999999 0.038771 1.0000\n O O2 1.0 0.073661 0.169134 0.223776 1.0000\n O O3 1.0 0.619937 0.276879 0.96121 1.0000\n O O4 1.0 0.062966 0.278097 0.479543 1.0000\n O O5 1.0 0.537887 0.228781 0.190794 1.0000\n O O6 1.0 0.955979 0.332545 0.953576 1.0000\n O O7 1.0 0.40473099999999995 0.902768 0.967129 1.0000\n O O8 1.0 0.128525 0.009879999999999991 0.378682 1.0000\n O O9 1.0 0.505446 0.492338 0.998483 1.0000\n O O10 1.0 0.04921299999999998 0.8871079999999999 0.616751 1.0000\n O O11 1.0 0.257596 0.102128 0.586842 1.0000\n O O12 1.0 0.039394 0.55589 0.396017 1.0000\n O O13 1.0 0.8782220000000001 0.979674 0.297781 1.0000\n O O14 1.0 0.655745 0.025146000000000005 0.9957530000000001 1.0000\n O O15 1.0 0.67579 0.878853 0.182279 1.0000\n O O16 1.0 0.038456 0.165764 0.702465 1.0000\n O O17 1.0 0.15459 0.896316 0.85999 1.0000\n O O18 1.0 0.724555 0.637498 0.641011 1.0000\n O O19 1.0 0.463236 0.719989 0.074877 1.0000\n O O20 1.0 0.380997 0.8905279999999999 0.677927 1.0000\n O O21 1.0 0.19631800000000002 0.9720930000000001 0.107302 1.0000\n O O22 1.0 0.9887990000000001 0.480331 0.677158 1.0000\n O O23 1.0 0.469222 0.44734100000000004 0.23178899999999997 1.0000\n O O24 1.0 0.857115 0.148561 0.090952 1.0000\n O O25 1.0 0.907094 0.722123 0.799612 1.0000\n O O26 1.0 0.305531 0.24978999999999998 0.299268 1.0000\n O O27 1.0 0.327046 0.134895 0.8271070000000001 1.0000\n O O28 1.0 0.030766999999999996 0.577632 0.9296310000000001 1.0000\n O O29 1.0 0.546059 0.45461299999999993 0.468135 1.0000\n O O30 1.0 0.17874799999999996 0.67085 0.708898 1.0000\n O O31 1.0 0.551119 0.685741 0.307591 1.0000\n O O32 1.0 0.238434 0.788005 0.466264 1.0000\n O O33 1.0 0.7812130000000002 0.63087 0.37517 1.0000\n O O34 1.0 0.286323 0.532662 0.327242 1.0000\n O O35 1.0 0.874735 0.06192799999999999 0.520018 1.0000\n O O36 1.0 0.8811250000000002 2.900000000000182e-05 0.814719 1.0000\n O O37 1.0 0.193088 0.360723 0.785215 1.0000\n O O38 1.0 0.493954 0.352439 0.731078 1.0000\n O O39 1.0 0.404985 0.620498 0.549044 1.0000\n O O40 1.0 0.9651370000000001 0.588299 0.153725 1.0000\n O O41 1.0 0.693482 0.127107 0.290271 1.0000\n O O42 1.0 0.7331359999999996 0.404254 0.667517 1.0000\n O O43 1.0 0.20919600000000002 0.717113 0.181716 1.0000\n O O44 1.0 0.8013110000000001 0.385669 0.162677 1.0000\n O O45 1.0 0.31887 0.298962 0.048365 1.0000\n O O46 1.0 0.545475 0.128281 0.689416 1.0000\n O O47 1.0 0.83362 0.40996299999999997 0.433267 1.0000\n O O48 1.0 0.38596400000000003 0.977641 0.251938 1.0000\n O O49 1.0 0.722638 0.649821 0.120991 1.0000\n O O50 1.0 0.640803 0.8981449999999999 0.712257 1.0000\n O O51 1.0 0.786867 0.533157 0.91183 1.0000\n O O52 1.0 0.7724550000000004 0.189365 0.79021 1.0000\n O O53 1.0 0.482265 0.18006300000000003 0.45158800000000004 1.0000\n O O54 1.0 0.4814580000000001 0.6236260000000001 0.771525 1.0000\n O O55 1.0 0.32542300000000013 0.34856 0.571814 1.0000\n O O56 1.0 0.125838 0.413127 0.136228 1.0000\n O O57 1.0 0.675689 0.775521 0.913517 1.0000\n O O58 1.0 0.084143 0.14713199999999999 0.9610639999999999 1.0000\n O O59 1.0 0.254144 0.577031 0.9412460000000001 1.0000\n O O60 1.0 0.594948 0.9588289999999999 0.45360500000000004 1.0000\n Mg Mg1 1.0 0.20733963 0.5752997400000001 0.526640225 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ab7c703-dcf2-4358-aba0-5b4292eed3eb", "mp_id": "mp-769928", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 5, and the inserted atom must be 1.81 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4NbV3O8\n_chemical_formula_sum \"Li4 Nb1 V3 O8\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4NbV3O8Nd\n_chemical_formula_sum \"Li4 Nb1 V3 O8 Nd1\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n Nd Nd1 1.0 0.20259486999999998 0.702651855 0.797350685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de6d3257-042f-4f1f-99f6-b9ca93df0383", "mp_id": "mp-26845", "action_prompt": "Insert a Sc atom in the line between atoms at indices 27 and 24, and the inserted atom must be 1.25 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn4P6O24\n_chemical_formula_sum \"Li6 Mn4 P6 O24\"\n_cell_length_a 8.81995309\n_cell_length_b 8.81995309\n_cell_length_c 11.515695880000003\n_cell_angle_alpha 45.84620983999999\n_cell_angle_beta 45.84620983999999\n_cell_angle_gamma 60.27042644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04327399999999984 0.5921070000000004 0.24346 1.0000\n Li Li2 1.0 0.5921069999999999 0.04327400000000009 0.7434599999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li4 1.0 0.40789299999999995 0.9567260000000001 0.25654 1.0000\n Li Li5 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li6 1.0 0.9567259999999999 0.40789299999999995 0.75654 1.0000\n Mn Mn1 1.0 0.807139 0.787531 0.063615 1.0000\n Mn Mn2 1.0 0.7875310000000001 0.8071389999999999 0.563615 1.0000\n Mn Mn3 1.0 0.21246900000000005 0.192861 0.43638499999999997 1.0000\n Mn Mn4 1.0 0.1928610000000001 0.21246900000000007 0.936385 1.0000\n P P1 1.0 0.03344999999999988 0.706348 0.72412 1.0000\n P P2 1.0 0.716258 0.283742 0.75 1.0000\n P P3 1.0 0.706348 0.03345000000000001 0.22411999999999999 1.0000\n P P4 1.0 0.29365200000000025 0.96655 0.77588 1.0000\n P P5 1.0 0.96655 0.293652 0.27588 1.0000\n P P6 1.0 0.28374200000000005 0.716258 0.25 1.0000\n O O1 1.0 0.6926130000000001 0.05541699999999993 0.934979 1.0000\n O O2 1.0 0.055416999999999925 0.692613 0.434979 1.0000\n O O3 1.0 0.8393889999999999 0.6814089999999999 0.7561640000000001 1.0000\n O O4 1.0 0.17562099999999994 0.504188 0.734598 1.0000\n O O5 1.0 0.3073870000000001 0.944583 0.065021 1.0000\n O O6 1.0 0.944583 0.307387 0.565021 1.0000\n O O7 1.0 0.160611 0.318591 0.243836 1.0000\n O O8 1.0 0.8243790000000006 0.4958119999999999 0.265402 1.0000\n O O9 1.0 0.8296200000000001 0.10395700000000004 0.476601 1.0000\n O O10 1.0 0.06026799999999999 0.284535 0.108731 1.0000\n O O11 1.0 0.44158899999999995 0.687819 0.281744 1.0000\n O O12 1.0 0.318591 0.16061100000000003 0.743836 1.0000\n O O13 1.0 0.49581200000000014 0.8243790000000001 0.765402 1.0000\n O O14 1.0 0.1039569999999999 0.82962 0.976601 1.0000\n O O15 1.0 0.312181 0.558411 0.218256 1.0000\n O O16 1.0 0.284535 0.06026799999999999 0.608731 1.0000\n O O17 1.0 0.7154649999999999 0.939732 0.391269 1.0000\n O O18 1.0 0.6878190000000002 0.44158899999999995 0.781743 1.0000\n O O19 1.0 0.896043 0.17038 0.023399 1.0000\n O O20 1.0 0.504188 0.175621 0.234598 1.0000\n O O21 1.0 0.681409 0.8393890000000004 0.256164 1.0000\n O O22 1.0 0.558411 0.3121810000000002 0.718256 1.0000\n O O23 1.0 0.9397320000000002 0.7154649999999999 0.891269 1.0000\n O O24 1.0 0.17038000000000006 0.8960430000000001 0.523399 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn4P6O24Sc\n_chemical_formula_sum \"Li6 Mn4 P6 O24 Sc1\"\n_cell_length_a 8.81995309\n_cell_length_b 8.81995309\n_cell_length_c 11.515695880000003\n_cell_angle_alpha 45.84620983999999\n_cell_angle_beta 45.84620983999999\n_cell_angle_gamma 60.27042644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04327399999999984 0.5921070000000004 0.24346 1.0000\n Li Li2 1.0 0.5921069999999999 0.04327400000000009 0.7434599999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li4 1.0 0.40789299999999995 0.9567260000000001 0.25654 1.0000\n Li Li5 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li6 1.0 0.9567259999999999 0.40789299999999995 0.75654 1.0000\n Mn Mn1 1.0 0.807139 0.787531 0.063615 1.0000\n Mn Mn2 1.0 0.7875310000000001 0.8071389999999999 0.563615 1.0000\n Mn Mn3 1.0 0.21246900000000005 0.192861 0.43638499999999997 1.0000\n Mn Mn4 1.0 0.1928610000000001 0.21246900000000007 0.936385 1.0000\n P P1 1.0 0.03344999999999988 0.706348 0.72412 1.0000\n P P2 1.0 0.716258 0.283742 0.75 1.0000\n P P3 1.0 0.706348 0.03345000000000001 0.22411999999999999 1.0000\n P P4 1.0 0.29365200000000025 0.96655 0.77588 1.0000\n P P5 1.0 0.96655 0.293652 0.27588 1.0000\n P P6 1.0 0.28374200000000005 0.716258 0.25 1.0000\n O O1 1.0 0.6926130000000001 0.05541699999999993 0.934979 1.0000\n O O2 1.0 0.055416999999999925 0.692613 0.434979 1.0000\n O O3 1.0 0.8393889999999999 0.6814089999999999 0.7561640000000001 1.0000\n O O4 1.0 0.17562099999999994 0.504188 0.734598 1.0000\n O O5 1.0 0.3073870000000001 0.944583 0.065021 1.0000\n O O6 1.0 0.944583 0.307387 0.565021 1.0000\n O O7 1.0 0.160611 0.318591 0.243836 1.0000\n O O8 1.0 0.8243790000000006 0.4958119999999999 0.265402 1.0000\n O O9 1.0 0.8296200000000001 0.10395700000000004 0.476601 1.0000\n O O10 1.0 0.06026799999999999 0.284535 0.108731 1.0000\n O O11 1.0 0.44158899999999995 0.687819 0.281744 1.0000\n O O12 1.0 0.318591 0.16061100000000003 0.743836 1.0000\n O O13 1.0 0.49581200000000014 0.8243790000000001 0.765402 1.0000\n O O14 1.0 0.1039569999999999 0.82962 0.976601 1.0000\n O O15 1.0 0.312181 0.558411 0.218256 1.0000\n O O16 1.0 0.284535 0.06026799999999999 0.608731 1.0000\n O O17 1.0 0.7154649999999999 0.939732 0.391269 1.0000\n O O18 1.0 0.6878190000000002 0.44158899999999995 0.781743 1.0000\n O O19 1.0 0.896043 0.17038 0.023399 1.0000\n O O20 1.0 0.504188 0.175621 0.234598 1.0000\n O O21 1.0 0.681409 0.8393890000000004 0.256164 1.0000\n O O22 1.0 0.558411 0.3121810000000002 0.718256 1.0000\n O O23 1.0 0.9397320000000002 0.7154649999999999 0.891269 1.0000\n O O24 1.0 0.17038000000000006 0.8960430000000001 0.523399 1.0000\n Sc Sc1 1.0 0.5148261359999999 0.13885586400000002 0.6412177600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18b7bc97-5c33-4497-b66f-ab25e6b955f2", "mp_id": "mp-1208346", "action_prompt": "Insert a Ga atom in the line between atoms at indices 1 and 22, and the inserted atom must be 0.68 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Fe4B16\n_chemical_formula_sum \"Tb4 Fe4 B16\"\n_cell_length_a 3.42877021\n_cell_length_b 5.90351878\n_cell_length_c 11.43350165\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.37322588 0.15032015 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.62677412 0.8496798500000001 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.12677412 0.65032015 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.87322588 0.34967985 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.37179709 0.41640595 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.62820291 0.58359405 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.12820291 0.91640595 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.87179709 0.08359405 1.0000\n B B1 1.0 0.0 0.11216562 0.04638611000000001 1.0000\n B B2 1.0 0.0 0.88783438 0.95361389 1.0000\n B B3 1.0 0.0 0.38783438 0.54638611 1.0000\n B B4 1.0 0.0 0.61216562 0.45361389 1.0000\n B B5 1.0 0.0 0.13922037 0.46699971 1.0000\n B B6 1.0 0.0 0.86077963 0.53300029 1.0000\n B B7 1.0 0.0 0.36077963 0.9669997100000001 1.0000\n B B8 1.0 0.0 0.63922037 0.03300029 1.0000\n B B9 1.0 0.0 0.02272565 0.19013845000000001 1.0000\n B B10 1.0 0.0 0.97727435 0.80986155 1.0000\n B B11 1.0 0.0 0.4772743499999999 0.69013845 1.0000\n B B12 1.0 0.0 0.52272565 0.30986155 1.0000\n B B13 1.0 0.0 0.21978718 0.31677998 1.0000\n B B14 1.0 0.0 0.7802128199999999 0.68322002 1.0000\n B B15 1.0 0.0 0.28021282 0.81677998 1.0000\n B B16 1.0 0.0 0.7197871799999997 0.18322002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Fe4B16Ga\n_chemical_formula_sum \"Tb4 Fe4 B16 Ga1\"\n_cell_length_a 3.42877021\n_cell_length_b 5.90351878\n_cell_length_c 11.43350165\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.37322588 0.15032015 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.62677412 0.8496798500000001 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.12677412 0.65032015 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.87322588 0.34967985 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.37179709 0.41640595 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.62820291 0.58359405 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.12820291 0.91640595 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.87179709 0.08359405 1.0000\n B B1 1.0 0.0 0.11216562 0.04638611000000001 1.0000\n B B2 1.0 0.0 0.88783438 0.95361389 1.0000\n B B3 1.0 0.0 0.38783438 0.54638611 1.0000\n B B4 1.0 0.0 0.61216562 0.45361389 1.0000\n B B5 1.0 0.0 0.13922037 0.46699971 1.0000\n B B6 1.0 0.0 0.86077963 0.53300029 1.0000\n B B7 1.0 0.0 0.36077963 0.9669997100000001 1.0000\n B B8 1.0 0.0 0.63922037 0.03300029 1.0000\n B B9 1.0 0.0 0.02272565 0.19013845000000001 1.0000\n B B10 1.0 0.0 0.97727435 0.80986155 1.0000\n B B11 1.0 0.0 0.4772743499999999 0.69013845 1.0000\n B B12 1.0 0.0 0.52272565 0.30986155 1.0000\n B B13 1.0 0.0 0.21978718 0.31677998 1.0000\n B B14 1.0 0.0 0.7802128199999999 0.68322002 1.0000\n B B15 1.0 0.0 0.28021282 0.81677998 1.0000\n B B16 1.0 0.0 0.7197871799999997 0.18322002 1.0000\n Ga Ga1 1.0 0.3735 0.5390941110999999 0.84135618289 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13fba048-e0f8-40b0-b93b-01100be9511d", "mp_id": "mp-1369271", "action_prompt": "Insert a Gd atom in the line between atoms at indices 10 and 17, and the inserted atom must be 1.58 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Zn4Sb2O12\n_chemical_formula_sum \"Ti2 Zn4 Sb2 O12\"\n_cell_length_a 7.86177\n_cell_length_b 5.296439\n_cell_length_c 5.34563952\n_cell_angle_alpha 88.86624839\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.75 0.4976140000000001 0.545743 1.0000\n Zn Zn2 1.0 0.25 0.502386 0.4542570000000001 1.0000\n Zn Zn3 1.0 0.75 0.9850550000000002 0.021113 1.0000\n Zn Zn4 1.0 0.25 0.014945000000000002 0.978887 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.431886 0.657927 0.681206 1.0000\n O O2 1.0 0.069161 0.81677 0.168094 1.0000\n O O3 1.0 0.931886 0.342073 0.3187940000000001 1.0000\n O O4 1.0 0.569161 0.18322999999999998 0.831906 1.0000\n O O5 1.0 0.4308390000000002 0.81677 0.168094 1.0000\n O O6 1.0 0.9308390000000003 0.18322999999999998 0.831906 1.0000\n O O7 1.0 0.25 0.121521 0.583887 1.0000\n O O8 1.0 0.068114 0.657927 0.681206 1.0000\n O O9 1.0 0.75 0.6189510000000001 0.92145 1.0000\n O O10 1.0 0.568114 0.342073 0.3187940000000001 1.0000\n O O11 1.0 0.75 0.878479 0.416113 1.0000\n O O12 1.0 0.25 0.381049 0.07855000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Zn4Sb2O12Gd\n_chemical_formula_sum \"Ti2 Zn4 Sb2 O12 Gd1\"\n_cell_length_a 7.86177\n_cell_length_b 5.296439\n_cell_length_c 5.34563952\n_cell_angle_alpha 88.86624839\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.75 0.4976140000000001 0.545743 1.0000\n Zn Zn2 1.0 0.25 0.502386 0.4542570000000001 1.0000\n Zn Zn3 1.0 0.75 0.9850550000000002 0.021113 1.0000\n Zn Zn4 1.0 0.25 0.014945000000000002 0.978887 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.431886 0.657927 0.681206 1.0000\n O O2 1.0 0.069161 0.81677 0.168094 1.0000\n O O3 1.0 0.931886 0.342073 0.3187940000000001 1.0000\n O O4 1.0 0.569161 0.18322999999999998 0.831906 1.0000\n O O5 1.0 0.4308390000000002 0.81677 0.168094 1.0000\n O O6 1.0 0.9308390000000003 0.18322999999999998 0.831906 1.0000\n O O7 1.0 0.25 0.121521 0.583887 1.0000\n O O8 1.0 0.068114 0.657927 0.681206 1.0000\n O O9 1.0 0.75 0.6189510000000001 0.92145 1.0000\n O O10 1.0 0.568114 0.342073 0.3187940000000001 1.0000\n O O11 1.0 0.75 0.878479 0.416113 1.0000\n O O12 1.0 0.25 0.381049 0.07855000000000001 1.0000\n Gd Gd1 1.0 0.7303563120000001 0.342073 0.3187940000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f792891-a883-4587-9eb0-7be202082b86", "mp_id": "mp-2217604", "action_prompt": "Insert a Pu atom in the line between atoms at indices 5 and 0, and the inserted atom must be 3.56 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2MgNi2O6\n_chemical_formula_sum \"La2 Mg1 Ni2 O6\"\n_cell_length_a 6.56906692\n_cell_length_b 5.819623720000001\n_cell_length_c 5.53164284\n_cell_angle_alpha 68.87395837\n_cell_angle_beta 65.37223024\n_cell_angle_gamma 49.43208672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.70029419 0.68175714 0.75891679 1.0000\n La La2 1.0 0.31889372999999993 0.27685237 0.23059764 1.0000\n Mg Mg1 1.0 2.784999999978417e-05 0.9947722400000001 0.5011636800000001 1.0000\n Ni Ni1 1.0 0.5012845300000003 0.49950453000000006 0.48673542000000003 1.0000\n Ni Ni2 1.0 0.006767299999999988 0.99368704 0.00045129 1.0000\n O O1 1.0 0.30640586000000014 0.84149523 0.15247838 1.0000\n O O2 1.0 0.72802653 0.08327253000000005 0.34398994000000005 1.0000\n O O3 1.0 0.1512706 0.52527338 0.62077392 1.0000\n O O4 1.0 0.7043734000000001 0.16723758999999996 0.8427826900000001 1.0000\n O O5 1.0 0.85451593 0.46819724 0.35915084 1.0000\n O O6 1.0 0.2781400800000001 0.90545071 0.6529594 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2MgNi2O6Pu\n_chemical_formula_sum \"La2 Mg1 Ni2 O6 Pu1\"\n_cell_length_a 6.56906692\n_cell_length_b 5.819623720000001\n_cell_length_c 5.53164284\n_cell_angle_alpha 68.87395837\n_cell_angle_beta 65.37223024\n_cell_angle_gamma 49.43208672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.70029419 0.68175714 0.75891679 1.0000\n La La2 1.0 0.31889372999999993 0.27685237 0.23059764 1.0000\n Mg Mg1 1.0 2.784999999978417e-05 0.9947722400000001 0.5011636800000001 1.0000\n Ni Ni1 1.0 0.5012845300000003 0.49950453000000006 0.48673542000000003 1.0000\n Ni Ni2 1.0 0.006767299999999988 0.99368704 0.00045129 1.0000\n O O1 1.0 0.30640586000000014 0.84149523 0.15247838 1.0000\n O O2 1.0 0.72802653 0.08327253000000005 0.34398994000000005 1.0000\n O O3 1.0 0.1512706 0.52527338 0.62077392 1.0000\n O O4 1.0 0.7043734000000001 0.16723758999999996 0.8427826900000001 1.0000\n O O5 1.0 0.85451593 0.46819724 0.35915084 1.0000\n O O6 1.0 0.2781400800000001 0.90545071 0.6529594 1.0000\n Pu Pu1 1.0 0.6152143107200001 0.71626056744 0.62792609344 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca106523-89ea-4966-a434-ca35e428ac5d", "mp_id": "mp-722271", "action_prompt": "Insert a Ga atom in the line between atoms at indices 26 and 31, and the inserted atom must be 1.51 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural H28Ru2S4N8O12\n_chemical_formula_sum \"H28 Ru2 S4 N8 O12\"\n_cell_length_a 7.091792\n_cell_length_b 6.315075\n_cell_length_c 11.76688332\n_cell_angle_alpha 65.59141609\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.117014 0.7060299999999999 0.230122 1.0000\n H H2 1.0 0.888003 0.6838299999999998 0.22975199999999996 1.0000\n H H3 1.0 0.539004 0.77699 0.088197 1.0000\n H H4 1.0 0.717057 0.3390390000000001 0.5226439999999999 1.0000\n H H5 1.0 0.607246 0.183699 0.65583 1.0000\n H H6 1.0 0.023362 0.545482 0.16689499999999996 1.0000\n H H7 1.0 0.523362 0.4545179999999999 0.333105 1.0000\n H H8 1.0 0.303044 0.913079 0.8815049999999999 1.0000\n H H9 1.0 0.803044 0.08692100000000008 0.6184949999999999 1.0000\n H H10 1.0 0.039004 0.22300999999999999 0.4118029999999999 1.0000\n H H11 1.0 0.388003 0.31617000000000006 0.270248 1.0000\n H H12 1.0 0.107246 0.8163010000000002 0.8441699999999999 1.0000\n H H13 1.0 0.617014 0.29397 0.26987799999999995 1.0000\n H H14 1.0 0.21705699999999997 0.6609609999999999 0.977356 1.0000\n H H15 1.0 0.7829429999999998 0.3390389999999999 0.022644 1.0000\n H H16 1.0 0.382986 0.7060299999999999 0.7301219999999999 1.0000\n H H17 1.0 0.892754 0.183699 0.15583 1.0000\n H H18 1.0 0.6119969999999999 0.6838299999999999 0.729752 1.0000\n H H19 1.0 0.960996 0.7769900000000001 0.588197 1.0000\n H H20 1.0 0.19695599999999996 0.913079 0.381505 1.0000\n H H21 1.0 0.696956 0.086921 0.118495 1.0000\n H H22 1.0 0.476638 0.5454820000000001 0.666895 1.0000\n H H23 1.0 0.976638 0.4545179999999998 0.833105 1.0000\n H H24 1.0 0.39275399999999994 0.816301 0.34417 1.0000\n H H25 1.0 0.282943 0.660961 0.477356 1.0000\n H H26 1.0 0.460996 0.22301000000000012 0.9118029999999999 1.0000\n H H27 1.0 0.111997 0.31617000000000006 0.770248 1.0000\n H H28 1.0 0.882986 0.29397 0.769878 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.743815 0.860614 0.9368419999999998 1.0000\n S S2 1.0 0.243815 0.139386 0.563158 1.0000\n S S3 1.0 0.756185 0.860614 0.436842 1.0000\n S S4 1.0 0.256185 0.139386 0.063158 1.0000\n N N1 1.0 0.0063360000000000005 0.698781 0.176261 1.0000\n N N2 1.0 0.679675 0.1731780000000001 0.5826859999999999 1.0000\n N N3 1.0 0.506336 0.301219 0.323739 1.0000\n N N4 1.0 0.179675 0.8268219999999998 0.9173139999999999 1.0000\n N N5 1.0 0.820325 0.173178 0.082686 1.0000\n N N6 1.0 0.493664 0.6987810000000001 0.6762609999999999 1.0000\n N N7 1.0 0.320325 0.8268219999999998 0.41731399999999996 1.0000\n N N8 1.0 0.993664 0.3012190000000001 0.8237389999999999 1.0000\n O O1 1.0 0.286123 0.293212 0.627637 1.0000\n O O2 1.0 0.6007729999999999 0.04389100000000002 0.8640729999999999 1.0000\n O O3 1.0 0.621312 0.681306 0.05836 1.0000\n O O4 1.0 0.121312 0.318694 0.4416399999999999 1.0000\n O O5 1.0 0.100773 0.9561089999999997 0.6359269999999999 1.0000\n O O6 1.0 0.786123 0.706788 0.8723629999999999 1.0000\n O O7 1.0 0.213877 0.293212 0.127637 1.0000\n O O8 1.0 0.899227 0.04389100000000002 0.3640729999999999 1.0000\n O O9 1.0 0.878688 0.681306 0.55836 1.0000\n O O10 1.0 0.378688 0.318694 0.94164 1.0000\n O O11 1.0 0.399227 0.9561089999999997 0.135927 1.0000\n O O12 1.0 0.713877 0.706788 0.37236299999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural H28Ru2S4N8O12Ga\n_chemical_formula_sum \"H28 Ru2 S4 N8 O12 Ga1\"\n_cell_length_a 7.091792\n_cell_length_b 6.315075\n_cell_length_c 11.76688332\n_cell_angle_alpha 65.59141609\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.117014 0.7060299999999999 0.230122 1.0000\n H H2 1.0 0.888003 0.6838299999999998 0.22975199999999996 1.0000\n H H3 1.0 0.539004 0.77699 0.088197 1.0000\n H H4 1.0 0.717057 0.3390390000000001 0.5226439999999999 1.0000\n H H5 1.0 0.607246 0.183699 0.65583 1.0000\n H H6 1.0 0.023362 0.545482 0.16689499999999996 1.0000\n H H7 1.0 0.523362 0.4545179999999999 0.333105 1.0000\n H H8 1.0 0.303044 0.913079 0.8815049999999999 1.0000\n H H9 1.0 0.803044 0.08692100000000008 0.6184949999999999 1.0000\n H H10 1.0 0.039004 0.22300999999999999 0.4118029999999999 1.0000\n H H11 1.0 0.388003 0.31617000000000006 0.270248 1.0000\n H H12 1.0 0.107246 0.8163010000000002 0.8441699999999999 1.0000\n H H13 1.0 0.617014 0.29397 0.26987799999999995 1.0000\n H H14 1.0 0.21705699999999997 0.6609609999999999 0.977356 1.0000\n H H15 1.0 0.7829429999999998 0.3390389999999999 0.022644 1.0000\n H H16 1.0 0.382986 0.7060299999999999 0.7301219999999999 1.0000\n H H17 1.0 0.892754 0.183699 0.15583 1.0000\n H H18 1.0 0.6119969999999999 0.6838299999999999 0.729752 1.0000\n H H19 1.0 0.960996 0.7769900000000001 0.588197 1.0000\n H H20 1.0 0.19695599999999996 0.913079 0.381505 1.0000\n H H21 1.0 0.696956 0.086921 0.118495 1.0000\n H H22 1.0 0.476638 0.5454820000000001 0.666895 1.0000\n H H23 1.0 0.976638 0.4545179999999998 0.833105 1.0000\n H H24 1.0 0.39275399999999994 0.816301 0.34417 1.0000\n H H25 1.0 0.282943 0.660961 0.477356 1.0000\n H H26 1.0 0.460996 0.22301000000000012 0.9118029999999999 1.0000\n H H27 1.0 0.111997 0.31617000000000006 0.770248 1.0000\n H H28 1.0 0.882986 0.29397 0.769878 1.0000\n Ru Ru1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.743815 0.860614 0.9368419999999998 1.0000\n S S2 1.0 0.243815 0.139386 0.563158 1.0000\n S S3 1.0 0.756185 0.860614 0.436842 1.0000\n S S4 1.0 0.256185 0.139386 0.063158 1.0000\n N N1 1.0 0.0063360000000000005 0.698781 0.176261 1.0000\n N N2 1.0 0.679675 0.1731780000000001 0.5826859999999999 1.0000\n N N3 1.0 0.506336 0.301219 0.323739 1.0000\n N N4 1.0 0.179675 0.8268219999999998 0.9173139999999999 1.0000\n N N5 1.0 0.820325 0.173178 0.082686 1.0000\n N N6 1.0 0.493664 0.6987810000000001 0.6762609999999999 1.0000\n N N7 1.0 0.320325 0.8268219999999998 0.41731399999999996 1.0000\n N N8 1.0 0.993664 0.3012190000000001 0.8237389999999999 1.0000\n O O1 1.0 0.286123 0.293212 0.627637 1.0000\n O O2 1.0 0.6007729999999999 0.04389100000000002 0.8640729999999999 1.0000\n O O3 1.0 0.621312 0.681306 0.05836 1.0000\n O O4 1.0 0.121312 0.318694 0.4416399999999999 1.0000\n O O5 1.0 0.100773 0.9561089999999997 0.6359269999999999 1.0000\n O O6 1.0 0.786123 0.706788 0.8723629999999999 1.0000\n O O7 1.0 0.213877 0.293212 0.127637 1.0000\n O O8 1.0 0.899227 0.04389100000000002 0.3640729999999999 1.0000\n O O9 1.0 0.878688 0.681306 0.55836 1.0000\n O O10 1.0 0.378688 0.318694 0.94164 1.0000\n O O11 1.0 0.399227 0.9561089999999997 0.135927 1.0000\n O O12 1.0 0.713877 0.706788 0.37236299999999994 1.0000\n Ga Ga1 1.0 0.17395146 0.23308152 0.6729157 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5aefd47-b6fc-45de-bef2-0f1bbd8c0b77", "mp_id": "mp-1040333", "action_prompt": "Insert a Rh atom in the line between atoms at indices 52 and 16, and the inserted atom must be 0.56 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30TiCO32\n_chemical_formula_sum \"Mg30 Ti1 C1 O32\"\n_cell_length_a 8.489816\n_cell_length_b 8.489816\n_cell_length_c 8.641078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.248731 0.254672 1.0000\n Mg Mg8 1.0 0.0 0.248731 0.745328 1.0000\n Mg Mg9 1.0 0.0 0.751269 0.254672 1.0000\n Mg Mg10 1.0 0.0 0.751269 0.745328 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.24950799999999998 0.250881 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.24950799999999998 0.749119 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.750492 0.250881 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.750492 0.749119 1.0000\n Mg Mg15 1.0 0.248731 0.0 0.254672 1.0000\n Mg Mg16 1.0 0.248731 0.0 0.745328 1.0000\n Mg Mg17 1.0 0.24950799999999998 0.4999999999999999 0.250881 1.0000\n Mg Mg18 1.0 0.24950799999999998 0.4999999999999999 0.749119 1.0000\n Mg Mg19 1.0 0.751269 0.0 0.254672 1.0000\n Mg Mg20 1.0 0.751269 0.0 0.745328 1.0000\n Mg Mg21 1.0 0.750492 0.4999999999999999 0.250881 1.0000\n Mg Mg22 1.0 0.750492 0.4999999999999999 0.749119 1.0000\n Mg Mg23 1.0 0.250638 0.250638 0.0 1.0000\n Mg Mg24 1.0 0.248004 0.248004 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.250638 0.749362 0.0 1.0000\n Mg Mg26 1.0 0.248004 0.7519959999999999 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.749362 0.250638 0.0 1.0000\n Mg Mg28 1.0 0.7519959999999999 0.248004 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749362 0.749362 0.0 1.0000\n Mg Mg30 1.0 0.7519959999999999 0.7519959999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.252767 0.0 0.0 1.0000\n O O2 1.0 0.256059 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.250328 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.25026 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.747233 0.0 0.0 1.0000\n O O6 1.0 0.743941 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.749672 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.74974 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248826 0.248826 0.250732 1.0000\n O O10 1.0 0.248826 0.248826 0.7492680000000002 1.0000\n O O11 1.0 0.248826 0.751174 0.250732 1.0000\n O O12 1.0 0.248826 0.751174 0.7492680000000002 1.0000\n O O13 1.0 0.751174 0.248826 0.250732 1.0000\n O O14 1.0 0.751174 0.248826 0.7492680000000002 1.0000\n O O15 1.0 0.751174 0.751174 0.250732 1.0000\n O O16 1.0 0.751174 0.751174 0.7492680000000002 1.0000\n O O17 1.0 0.0 0.0 0.221525 1.0000\n O O18 1.0 0.0 0.0 0.778475 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24957000000000001 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.75043 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.24957000000000001 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.75043 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24963699999999997 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.750363 1.0000\n O O25 1.0 0.0 0.252767 0.0 1.0000\n O O26 1.0 0.0 0.256059 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.747233 0.0 1.0000\n O O28 1.0 0.0 0.743941 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.250328 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.25026 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.749672 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.74974 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30TiCO32Rh\n_chemical_formula_sum \"Mg30 Ti1 C1 O32 Rh1\"\n_cell_length_a 8.489816\n_cell_length_b 8.489816\n_cell_length_c 8.641078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.248731 0.254672 1.0000\n Mg Mg8 1.0 0.0 0.248731 0.745328 1.0000\n Mg Mg9 1.0 0.0 0.751269 0.254672 1.0000\n Mg Mg10 1.0 0.0 0.751269 0.745328 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.24950799999999998 0.250881 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.24950799999999998 0.749119 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.750492 0.250881 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.750492 0.749119 1.0000\n Mg Mg15 1.0 0.248731 0.0 0.254672 1.0000\n Mg Mg16 1.0 0.248731 0.0 0.745328 1.0000\n Mg Mg17 1.0 0.24950799999999998 0.4999999999999999 0.250881 1.0000\n Mg Mg18 1.0 0.24950799999999998 0.4999999999999999 0.749119 1.0000\n Mg Mg19 1.0 0.751269 0.0 0.254672 1.0000\n Mg Mg20 1.0 0.751269 0.0 0.745328 1.0000\n Mg Mg21 1.0 0.750492 0.4999999999999999 0.250881 1.0000\n Mg Mg22 1.0 0.750492 0.4999999999999999 0.749119 1.0000\n Mg Mg23 1.0 0.250638 0.250638 0.0 1.0000\n Mg Mg24 1.0 0.248004 0.248004 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.250638 0.749362 0.0 1.0000\n Mg Mg26 1.0 0.248004 0.7519959999999999 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.749362 0.250638 0.0 1.0000\n Mg Mg28 1.0 0.7519959999999999 0.248004 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749362 0.749362 0.0 1.0000\n Mg Mg30 1.0 0.7519959999999999 0.7519959999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.252767 0.0 0.0 1.0000\n O O2 1.0 0.256059 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.250328 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.25026 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.747233 0.0 0.0 1.0000\n O O6 1.0 0.743941 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.749672 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.74974 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248826 0.248826 0.250732 1.0000\n O O10 1.0 0.248826 0.248826 0.7492680000000002 1.0000\n O O11 1.0 0.248826 0.751174 0.250732 1.0000\n O O12 1.0 0.248826 0.751174 0.7492680000000002 1.0000\n O O13 1.0 0.751174 0.248826 0.250732 1.0000\n O O14 1.0 0.751174 0.248826 0.7492680000000002 1.0000\n O O15 1.0 0.751174 0.751174 0.250732 1.0000\n O O16 1.0 0.751174 0.751174 0.7492680000000002 1.0000\n O O17 1.0 0.0 0.0 0.221525 1.0000\n O O18 1.0 0.0 0.0 0.778475 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24957000000000001 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.75043 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.24957000000000001 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.75043 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24963699999999997 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.750363 1.0000\n O O25 1.0 0.0 0.252767 0.0 1.0000\n O O26 1.0 0.0 0.256059 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.747233 0.0 1.0000\n O O28 1.0 0.0 0.743941 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.250328 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.25026 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.749672 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.74974 0.4999999999999999 1.0000\n Rh Rh1 1.0 0.4704419439999999 0.05899999999999998 0.249724698 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a0205ab-5b2e-4a4f-ab36-5d8eec07ef97", "mp_id": "mp-1195087", "action_prompt": "Insert a Pr atom in the line between atoms at indices 20 and 22, and the inserted atom must be 0.88 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl16Pb4Se12\n_chemical_formula_sum \"Tl16 Pb4 Se12\"\n_cell_length_a 8.55506407\n_cell_length_b 8.55506407\n_cell_length_c 13.07682448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32844518 0.38270237 0.40378668999999995 1.0000\n Tl Tl2 1.0 0.67155482 0.38270237 0.90378669 1.0000\n Tl Tl3 1.0 0.32844518 0.61729763 0.90378669 1.0000\n Tl Tl4 1.0 0.67155482 0.61729763 0.40378668999999995 1.0000\n Tl Tl5 1.0 0.88270237 0.8284451799999997 0.90378669 1.0000\n Tl Tl6 1.0 0.11729762999999999 0.8284451799999997 0.40378668999999995 1.0000\n Tl Tl7 1.0 0.88270237 0.17155482 0.40378668999999995 1.0000\n Tl Tl8 1.0 0.11729762999999999 0.17155482 0.90378669 1.0000\n Tl Tl9 1.0 0.17155482 0.11729762999999999 0.59621331 1.0000\n Tl Tl10 1.0 0.8284451799999997 0.11729762999999999 0.09621330999999998 1.0000\n Tl Tl11 1.0 0.17155482 0.88270237 0.09621330999999998 1.0000\n Tl Tl12 1.0 0.8284451799999997 0.88270237 0.59621331 1.0000\n Tl Tl13 1.0 0.61729763 0.67155482 0.09621330999999998 1.0000\n Tl Tl14 1.0 0.38270237 0.67155482 0.59621331 1.0000\n Tl Tl15 1.0 0.61729763 0.32844518 0.59621331 1.0000\n Tl Tl16 1.0 0.38270237 0.32844518 0.09621330999999998 1.0000\n Pb Pb1 1.0 0.0 0.4999999999999999 0.21130196999999995 1.0000\n Pb Pb2 1.0 0.0 0.4999999999999999 0.7113019699999998 1.0000\n Pb Pb3 1.0 0.4999999999999999 0.0 0.7886980299999997 1.0000\n Pb Pb4 1.0 0.4999999999999999 0.0 0.28869803 1.0000\n Se Se1 1.0 0.0 0.4999999999999999 0.49545333999999985 1.0000\n Se Se2 1.0 0.0 0.4999999999999999 0.99545334 1.0000\n Se Se3 1.0 0.4999999999999999 0.0 0.50454666 1.0000\n Se Se4 1.0 0.4999999999999999 0.0 0.00454666 1.0000\n Se Se5 1.0 0.32793164 0.67206836 0.24999999999999992 1.0000\n Se Se6 1.0 0.67206836 0.67206836 0.75 1.0000\n Se Se7 1.0 0.32793164 0.32793164 0.75 1.0000\n Se Se8 1.0 0.67206836 0.32793164 0.24999999999999992 1.0000\n Se Se9 1.0 0.17206836 0.82793164 0.75 1.0000\n Se Se10 1.0 0.82793164 0.82793164 0.24999999999999992 1.0000\n Se Se11 1.0 0.17206836 0.17206836 0.24999999999999992 1.0000\n Se Se12 1.0 0.82793164 0.17206836 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl16Pb4Se12Pr\n_chemical_formula_sum \"Tl16 Pb4 Se12 Pr1\"\n_cell_length_a 8.55506407\n_cell_length_b 8.55506407\n_cell_length_c 13.07682448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.32844518 0.38270237 0.40378668999999995 1.0000\n Tl Tl2 1.0 0.67155482 0.38270237 0.90378669 1.0000\n Tl Tl3 1.0 0.32844518 0.61729763 0.90378669 1.0000\n Tl Tl4 1.0 0.67155482 0.61729763 0.40378668999999995 1.0000\n Tl Tl5 1.0 0.88270237 0.8284451799999997 0.90378669 1.0000\n Tl Tl6 1.0 0.11729762999999999 0.8284451799999997 0.40378668999999995 1.0000\n Tl Tl7 1.0 0.88270237 0.17155482 0.40378668999999995 1.0000\n Tl Tl8 1.0 0.11729762999999999 0.17155482 0.90378669 1.0000\n Tl Tl9 1.0 0.17155482 0.11729762999999999 0.59621331 1.0000\n Tl Tl10 1.0 0.8284451799999997 0.11729762999999999 0.09621330999999998 1.0000\n Tl Tl11 1.0 0.17155482 0.88270237 0.09621330999999998 1.0000\n Tl Tl12 1.0 0.8284451799999997 0.88270237 0.59621331 1.0000\n Tl Tl13 1.0 0.61729763 0.67155482 0.09621330999999998 1.0000\n Tl Tl14 1.0 0.38270237 0.67155482 0.59621331 1.0000\n Tl Tl15 1.0 0.61729763 0.32844518 0.59621331 1.0000\n Tl Tl16 1.0 0.38270237 0.32844518 0.09621330999999998 1.0000\n Pb Pb1 1.0 0.0 0.4999999999999999 0.21130196999999995 1.0000\n Pb Pb2 1.0 0.0 0.4999999999999999 0.7113019699999998 1.0000\n Pb Pb3 1.0 0.4999999999999999 0.0 0.7886980299999997 1.0000\n Pb Pb4 1.0 0.4999999999999999 0.0 0.28869803 1.0000\n Se Se1 1.0 0.0 0.4999999999999999 0.49545333999999985 1.0000\n Se Se2 1.0 0.0 0.4999999999999999 0.99545334 1.0000\n Se Se3 1.0 0.4999999999999999 0.0 0.50454666 1.0000\n Se Se4 1.0 0.4999999999999999 0.0 0.00454666 1.0000\n Se Se5 1.0 0.32793164 0.67206836 0.24999999999999992 1.0000\n Se Se6 1.0 0.67206836 0.67206836 0.75 1.0000\n Se Se7 1.0 0.32793164 0.32793164 0.75 1.0000\n Se Se8 1.0 0.67206836 0.32793164 0.24999999999999992 1.0000\n Se Se9 1.0 0.17206836 0.82793164 0.75 1.0000\n Se Se10 1.0 0.82793164 0.82793164 0.24999999999999992 1.0000\n Se Se11 1.0 0.17206836 0.17206836 0.24999999999999992 1.0000\n Se Se12 1.0 0.82793164 0.17206836 0.75 1.0000\n Pr Pr1 1.0 0.07299999999999998 0.4269999999999999 0.4967809647199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9fc5880d-b81a-400c-a6d2-2a537e70be3c", "mp_id": "mp-1227155", "action_prompt": "Insert a Ru atom in the line between atoms at indices 10 and 11, and the inserted atom must be 0.47 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Mg4Zn4\n_chemical_formula_sum \"Ca4 Mg4 Zn4\"\n_cell_length_a 5.84729168\n_cell_length_b 5.84729168\n_cell_length_c 9.666851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.83482357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33359799999999995 0.666402 0.198127 1.0000\n Ca Ca2 1.0 0.667911 0.332089 0.322309 1.0000\n Ca Ca3 1.0 0.667911 0.332089 0.677691 1.0000\n Ca Ca4 1.0 0.33359799999999995 0.666402 0.801873 1.0000\n Mg Mg1 1.0 0.9964659999999997 0.003534 0.264255 1.0000\n Mg Mg2 1.0 0.9964659999999997 0.003534 0.735745 1.0000\n Mg Mg3 1.0 0.8331759999999999 0.659644 0.0 1.0000\n Mg Mg4 1.0 0.340356 0.166824 0.0 1.0000\n Zn Zn1 1.0 0.829368 0.170632 0.0 1.0000\n Zn Zn2 1.0 0.17903799999999995 0.354903 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.645097 0.820962 0.4999999999999999 1.0000\n Zn Zn4 1.0 0.17725299999999986 0.822747 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Mg4Zn4Ru\n_chemical_formula_sum \"Ca4 Mg4 Zn4 Ru1\"\n_cell_length_a 5.84729168\n_cell_length_b 5.84729168\n_cell_length_c 9.666851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.83482357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33359799999999995 0.666402 0.198127 1.0000\n Ca Ca2 1.0 0.667911 0.332089 0.322309 1.0000\n Ca Ca3 1.0 0.667911 0.332089 0.677691 1.0000\n Ca Ca4 1.0 0.33359799999999995 0.666402 0.801873 1.0000\n Mg Mg1 1.0 0.9964659999999997 0.003534 0.264255 1.0000\n Mg Mg2 1.0 0.9964659999999997 0.003534 0.735745 1.0000\n Mg Mg3 1.0 0.8331759999999999 0.659644 0.0 1.0000\n Mg Mg4 1.0 0.340356 0.166824 0.0 1.0000\n Zn Zn1 1.0 0.829368 0.170632 0.0 1.0000\n Zn Zn2 1.0 0.17903799999999995 0.354903 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.645097 0.820962 0.4999999999999999 1.0000\n Zn Zn4 1.0 0.17725299999999986 0.822747 0.4999999999999999 1.0000\n Ru Ru1 1.0 0.5650956759999999 0.821267235 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df972e8d-6a61-419d-b7a7-e9b6a10787f3", "mp_id": "mp-1210688", "action_prompt": "Insert a Ni atom in the line between atoms at indices 35 and 7, and the inserted atom must be 1.36 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na11TiNb2Si4P2O24F2\n_chemical_formula_sum \"Na11 Ti1 Nb2 Si4 P2 O24 F2\"\n_cell_length_a 5.617235\n_cell_length_b 7.28603345\n_cell_length_c 14.706664049999999\n_cell_angle_alpha 92.80692553\n_cell_angle_beta 95.61673149\n_cell_angle_gamma 90.65110372\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24616699999999997 0.735468 0.07853399999999996 1.0000\n Na Na2 1.0 0.753833 0.264532 0.9214659999999999 1.0000\n Na Na3 1.0 0.289693 0.010850000000000007 0.264172 1.0000\n Na Na4 1.0 0.7103069999999998 0.98915 0.735828 1.0000\n Na Na5 1.0 0.8160319999999999 0.019097 0.10058499999999995 1.0000\n Na Na6 1.0 0.18396799999999994 0.9809030000000001 0.8994149999999996 1.0000\n Na Na7 1.0 3.705859148090063e-17 0.49999999999999994 0.4999999999999998 1.0000\n Na Na8 1.0 0.802164 0.493571 0.133291 1.0000\n Na Na9 1.0 0.197836 0.506429 0.866709 1.0000\n Na Na10 1.0 0.49706500000000003 0.243841 0.501509 1.0000\n Na Na11 1.0 0.5029349999999999 0.756159 0.49849099999999985 1.0000\n Ti Ti1 1.0 4.031530791375011e-17 5.333535081769741e-17 0.4999999999999998 1.0000\n Nb Nb1 1.0 0.2976599999999999 0.491664 0.2831759999999998 1.0000\n Nb Nb2 1.0 0.70234 0.508336 0.7168239999999998 1.0000\n Si Si1 1.0 0.18615499999999993 0.21968899999999997 0.6969129999999999 1.0000\n Si Si2 1.0 0.8138449999999999 0.7803109999999998 0.30308699999999983 1.0000\n Si Si3 1.0 0.7992299999999999 0.204973 0.3152089999999999 1.0000\n Si Si4 1.0 0.20076999999999998 0.795027 0.684791 1.0000\n P P1 1.0 0.3113119999999999 0.255761 0.066371 1.0000\n P P2 1.0 0.6886879999999999 0.7442390000000001 0.9336289999999997 1.0000\n O O1 1.0 0.012762999999999972 0.312867 0.2722929999999999 1.0000\n O O2 1.0 0.987237 0.687133 0.727707 1.0000\n O O3 1.0 0.8417529999999998 0.195709 0.42621099999999984 1.0000\n O O4 1.0 0.15824699999999994 0.804291 0.5737889999999998 1.0000\n O O5 1.0 0.255656 0.430065 0.12979099999999993 1.0000\n O O6 1.0 0.744344 0.569935 0.870209 1.0000\n O O7 1.0 0.2038139999999999 0.006458999999999963 0.7345079999999997 1.0000\n O O8 1.0 0.7961859999999998 0.993541 0.265492 1.0000\n O O9 1.0 0.31787699999999997 0.5155 0.40657299999999985 1.0000\n O O10 1.0 0.6821229999999999 0.4845 0.5934269999999998 1.0000\n O O11 1.0 0.5383910000000001 0.286644 0.282667 1.0000\n O O12 1.0 0.46160899999999994 0.713356 0.7173329999999997 1.0000\n O O13 1.0 0.5644589999999999 0.67629 0.25848099999999996 1.0000\n O O14 1.0 0.43554099999999996 0.32371 0.741519 1.0000\n O O15 1.0 0.58399 0.256967 0.05643599999999998 1.0000\n O O16 1.0 0.41601 0.743033 0.943564 1.0000\n O O17 1.0 0.2343359999999999 0.074626 0.10843099999999996 1.0000\n O O18 1.0 0.765664 0.9253739999999999 0.8915689999999996 1.0000\n O O19 1.0 0.167787 0.273232 0.971189 1.0000\n O O20 1.0 0.832213 0.726768 0.028811 1.0000\n O O21 1.0 0.04621999999999996 0.696163 0.2553109999999999 1.0000\n O O22 1.0 0.95378 0.303837 0.7446889999999997 1.0000\n O O23 1.0 0.160307 0.206893 0.5856 1.0000\n O O24 1.0 0.8396929999999999 0.793107 0.4143999999999998 1.0000\n F F1 1.0 0.27632899999999994 0.002431999999999982 0.42437299999999983 1.0000\n F F2 1.0 0.723671 0.997568 0.5756269999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na11TiNb2Si4P2O24F2Ni\n_chemical_formula_sum \"Na11 Ti1 Nb2 Si4 P2 O24 F2 Ni1\"\n_cell_length_a 5.617235\n_cell_length_b 7.28603345\n_cell_length_c 14.706664049999999\n_cell_angle_alpha 92.80692553\n_cell_angle_beta 95.61673149\n_cell_angle_gamma 90.65110372\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24616699999999997 0.735468 0.07853399999999996 1.0000\n Na Na2 1.0 0.753833 0.264532 0.9214659999999999 1.0000\n Na Na3 1.0 0.289693 0.010850000000000007 0.264172 1.0000\n Na Na4 1.0 0.7103069999999998 0.98915 0.735828 1.0000\n Na Na5 1.0 0.8160319999999999 0.019097 0.10058499999999995 1.0000\n Na Na6 1.0 0.18396799999999994 0.9809030000000001 0.8994149999999996 1.0000\n Na Na7 1.0 3.705859148090063e-17 0.49999999999999994 0.4999999999999998 1.0000\n Na Na8 1.0 0.802164 0.493571 0.133291 1.0000\n Na Na9 1.0 0.197836 0.506429 0.866709 1.0000\n Na Na10 1.0 0.49706500000000003 0.243841 0.501509 1.0000\n Na Na11 1.0 0.5029349999999999 0.756159 0.49849099999999985 1.0000\n Ti Ti1 1.0 4.031530791375011e-17 5.333535081769741e-17 0.4999999999999998 1.0000\n Nb Nb1 1.0 0.2976599999999999 0.491664 0.2831759999999998 1.0000\n Nb Nb2 1.0 0.70234 0.508336 0.7168239999999998 1.0000\n Si Si1 1.0 0.18615499999999993 0.21968899999999997 0.6969129999999999 1.0000\n Si Si2 1.0 0.8138449999999999 0.7803109999999998 0.30308699999999983 1.0000\n Si Si3 1.0 0.7992299999999999 0.204973 0.3152089999999999 1.0000\n Si Si4 1.0 0.20076999999999998 0.795027 0.684791 1.0000\n P P1 1.0 0.3113119999999999 0.255761 0.066371 1.0000\n P P2 1.0 0.6886879999999999 0.7442390000000001 0.9336289999999997 1.0000\n O O1 1.0 0.012762999999999972 0.312867 0.2722929999999999 1.0000\n O O2 1.0 0.987237 0.687133 0.727707 1.0000\n O O3 1.0 0.8417529999999998 0.195709 0.42621099999999984 1.0000\n O O4 1.0 0.15824699999999994 0.804291 0.5737889999999998 1.0000\n O O5 1.0 0.255656 0.430065 0.12979099999999993 1.0000\n O O6 1.0 0.744344 0.569935 0.870209 1.0000\n O O7 1.0 0.2038139999999999 0.006458999999999963 0.7345079999999997 1.0000\n O O8 1.0 0.7961859999999998 0.993541 0.265492 1.0000\n O O9 1.0 0.31787699999999997 0.5155 0.40657299999999985 1.0000\n O O10 1.0 0.6821229999999999 0.4845 0.5934269999999998 1.0000\n O O11 1.0 0.5383910000000001 0.286644 0.282667 1.0000\n O O12 1.0 0.46160899999999994 0.713356 0.7173329999999997 1.0000\n O O13 1.0 0.5644589999999999 0.67629 0.25848099999999996 1.0000\n O O14 1.0 0.43554099999999996 0.32371 0.741519 1.0000\n O O15 1.0 0.58399 0.256967 0.05643599999999998 1.0000\n O O16 1.0 0.41601 0.743033 0.943564 1.0000\n O O17 1.0 0.2343359999999999 0.074626 0.10843099999999996 1.0000\n O O18 1.0 0.765664 0.9253739999999999 0.8915689999999996 1.0000\n O O19 1.0 0.167787 0.273232 0.971189 1.0000\n O O20 1.0 0.832213 0.726768 0.028811 1.0000\n O O21 1.0 0.04621999999999996 0.696163 0.2553109999999999 1.0000\n O O22 1.0 0.95378 0.303837 0.7446889999999997 1.0000\n O O23 1.0 0.160307 0.206893 0.5856 1.0000\n O O24 1.0 0.8396929999999999 0.793107 0.4143999999999998 1.0000\n F F1 1.0 0.27632899999999994 0.002431999999999982 0.42437299999999983 1.0000\n F F2 1.0 0.723671 0.997568 0.5756269999999998 1.0000\n Ni Ni1 1.0 0.45848694 0.71559218 0.85443397 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70ae93a6-2442-42e7-9520-3579221d36a8", "mp_id": "mp-1332857", "action_prompt": "Insert a Fm atom in the line between atoms at indices 6 and 35, and the inserted atom must be 6.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn16Zn8O32\n_chemical_formula_sum \"Mn16 Zn8 O32\"\n_cell_length_a 6.08388035\n_cell_length_b 6.083880349999999\n_cell_length_c 20.13315765\n_cell_angle_alpha 81.59376542\n_cell_angle_beta 81.59376542\n_cell_angle_gamma 59.72851362\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.37512100000000004 0.8747009999999998 0.8748110000000002 1.0000\n Mn Mn2 1.0 0.24898699999999999 0.248987 0.749844 1.0000\n Mn Mn3 1.0 0.874701 0.3751209999999999 0.8748110000000002 1.0000\n Mn Mn4 1.0 0.35016099999999994 0.350161 0.46621800000000013 1.0000\n Mn Mn5 1.0 0.12579199999999996 0.626203 0.625098 1.0000\n Mn Mn6 1.0 0.9013659999999999 0.901366 0.780473 1.0000\n Mn Mn7 1.0 0.09943999999999999 0.09944000000000008 0.218714 1.0000\n Mn Mn8 1.0 0.626203 0.12579200000000001 0.625098 1.0000\n Mn Mn9 1.0 0.8748829999999999 0.3750580000000001 0.375239 1.0000\n Mn Mn10 1.0 0.650258 0.650258 0.532319 1.0000\n Mn Mn11 1.0 0.37505800000000006 0.8748830000000001 0.375239 1.0000\n Mn Mn12 1.0 0.12352499999999984 0.6244730000000002 0.12488200000000002 1.0000\n Mn Mn13 1.0 0.624473 0.123525 0.12488200000000002 1.0000\n Mn Mn14 1.0 0.399901 0.399901 0.283499 1.0000\n Mn Mn15 1.0 0.501093 0.501093 0.9995840000000001 1.0000\n Mn Mn16 1.0 0.150946 0.150946 0.031218000000000006 1.0000\n Zn Zn1 1.0 0.8496929999999998 0.8496930000000003 0.9701290000000001 1.0000\n Zn Zn2 1.0 0.37537799999999993 0.375378 0.8749080000000001 1.0000\n Zn Zn3 1.0 0.6011049999999999 0.6011050000000001 0.718217 1.0000\n Zn Zn4 1.0 0.12568599999999994 0.12568600000000002 0.623355 1.0000\n Zn Zn5 1.0 0.8748359999999998 0.8748360000000001 0.37517400000000006 1.0000\n Zn Zn6 1.0 0.99919 0.99919 0.500024 1.0000\n Zn Zn7 1.0 0.6246450000000002 0.624645 0.126721 1.0000\n Zn Zn8 1.0 0.75068 0.75068 0.250282 1.0000\n O O1 1.0 0.6830699999999998 0.22568100000000002 0.936582 1.0000\n O O2 1.0 0.568967 0.5689670000000001 0.821434 1.0000\n O O3 1.0 0.22568099999999988 0.6830700000000002 0.936582 1.0000\n O O4 1.0 0.6814929999999996 0.6814930000000005 0.9370360000000001 1.0000\n O O5 1.0 0.07062100000000003 0.07062100000000002 0.813071 1.0000\n O O6 1.0 0.43377800000000005 0.977642 0.68653 1.0000\n O O7 1.0 0.5207199999999997 0.06749599999999997 0.8131730000000001 1.0000\n O O8 1.0 0.31925700000000007 0.319257 0.571044 1.0000\n O O9 1.0 0.9776420000000001 0.43377800000000005 0.68653 1.0000\n O O10 1.0 0.18062600000000004 0.18062599999999998 0.927015 1.0000\n O O11 1.0 0.4288190000000001 0.42881899999999995 0.685015 1.0000\n O O12 1.0 0.06749599999999996 0.5207199999999998 0.8131730000000001 1.0000\n O O13 1.0 0.19048800000000005 0.7219549999999999 0.43169 1.0000\n O O14 1.0 0.8157709999999994 0.8157710000000002 0.570963 1.0000\n O O15 1.0 0.2805620000000002 0.807217 0.569352 1.0000\n O O16 1.0 0.070404 0.070404 0.320982 1.0000\n O O17 1.0 0.721955 0.190488 0.43169 1.0000\n O O18 1.0 0.930041 0.930041 0.678322 1.0000\n O O19 1.0 0.179946 0.17994599999999997 0.42990500000000004 1.0000\n O O20 1.0 0.807217 0.280562 0.569352 1.0000\n O O21 1.0 0.569855 0.569855 0.320429 1.0000\n O O22 1.0 0.9427859999999998 0.46833900000000006 0.180714 1.0000\n O O23 1.0 0.028267999999999967 0.559107 0.31865 1.0000\n O O24 1.0 0.819548 0.819548 0.071212 1.0000\n O O25 1.0 0.46833899999999995 0.9427860000000001 0.180714 1.0000\n O O26 1.0 0.679426 0.6794260000000001 0.42973300000000003 1.0000\n O O27 1.0 0.9343399999999998 0.9343400000000002 0.17973400000000003 1.0000\n O O28 1.0 0.5591069999999999 0.02826799999999999 0.31865 1.0000\n O O29 1.0 0.324071 0.324071 0.064685 1.0000\n O O30 1.0 0.768691 0.317526 0.063301 1.0000\n O O31 1.0 0.4303069999999999 0.43030700000000005 0.178699 1.0000\n O O32 1.0 0.31752599999999986 0.7686910000000002 0.063301 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn16Zn8O32Fm\n_chemical_formula_sum \"Mn16 Zn8 O32 Fm1\"\n_cell_length_a 6.08388035\n_cell_length_b 6.083880349999999\n_cell_length_c 20.13315765\n_cell_angle_alpha 81.59376542\n_cell_angle_beta 81.59376542\n_cell_angle_gamma 59.72851362\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.37512100000000004 0.8747009999999998 0.8748110000000002 1.0000\n Mn Mn2 1.0 0.24898699999999999 0.248987 0.749844 1.0000\n Mn Mn3 1.0 0.874701 0.3751209999999999 0.8748110000000002 1.0000\n Mn Mn4 1.0 0.35016099999999994 0.350161 0.46621800000000013 1.0000\n Mn Mn5 1.0 0.12579199999999996 0.626203 0.625098 1.0000\n Mn Mn6 1.0 0.9013659999999999 0.901366 0.780473 1.0000\n Mn Mn7 1.0 0.09943999999999999 0.09944000000000008 0.218714 1.0000\n Mn Mn8 1.0 0.626203 0.12579200000000001 0.625098 1.0000\n Mn Mn9 1.0 0.8748829999999999 0.3750580000000001 0.375239 1.0000\n Mn Mn10 1.0 0.650258 0.650258 0.532319 1.0000\n Mn Mn11 1.0 0.37505800000000006 0.8748830000000001 0.375239 1.0000\n Mn Mn12 1.0 0.12352499999999984 0.6244730000000002 0.12488200000000002 1.0000\n Mn Mn13 1.0 0.624473 0.123525 0.12488200000000002 1.0000\n Mn Mn14 1.0 0.399901 0.399901 0.283499 1.0000\n Mn Mn15 1.0 0.501093 0.501093 0.9995840000000001 1.0000\n Mn Mn16 1.0 0.150946 0.150946 0.031218000000000006 1.0000\n Zn Zn1 1.0 0.8496929999999998 0.8496930000000003 0.9701290000000001 1.0000\n Zn Zn2 1.0 0.37537799999999993 0.375378 0.8749080000000001 1.0000\n Zn Zn3 1.0 0.6011049999999999 0.6011050000000001 0.718217 1.0000\n Zn Zn4 1.0 0.12568599999999994 0.12568600000000002 0.623355 1.0000\n Zn Zn5 1.0 0.8748359999999998 0.8748360000000001 0.37517400000000006 1.0000\n Zn Zn6 1.0 0.99919 0.99919 0.500024 1.0000\n Zn Zn7 1.0 0.6246450000000002 0.624645 0.126721 1.0000\n Zn Zn8 1.0 0.75068 0.75068 0.250282 1.0000\n O O1 1.0 0.6830699999999998 0.22568100000000002 0.936582 1.0000\n O O2 1.0 0.568967 0.5689670000000001 0.821434 1.0000\n O O3 1.0 0.22568099999999988 0.6830700000000002 0.936582 1.0000\n O O4 1.0 0.6814929999999996 0.6814930000000005 0.9370360000000001 1.0000\n O O5 1.0 0.07062100000000003 0.07062100000000002 0.813071 1.0000\n O O6 1.0 0.43377800000000005 0.977642 0.68653 1.0000\n O O7 1.0 0.5207199999999997 0.06749599999999997 0.8131730000000001 1.0000\n O O8 1.0 0.31925700000000007 0.319257 0.571044 1.0000\n O O9 1.0 0.9776420000000001 0.43377800000000005 0.68653 1.0000\n O O10 1.0 0.18062600000000004 0.18062599999999998 0.927015 1.0000\n O O11 1.0 0.4288190000000001 0.42881899999999995 0.685015 1.0000\n O O12 1.0 0.06749599999999996 0.5207199999999998 0.8131730000000001 1.0000\n O O13 1.0 0.19048800000000005 0.7219549999999999 0.43169 1.0000\n O O14 1.0 0.8157709999999994 0.8157710000000002 0.570963 1.0000\n O O15 1.0 0.2805620000000002 0.807217 0.569352 1.0000\n O O16 1.0 0.070404 0.070404 0.320982 1.0000\n O O17 1.0 0.721955 0.190488 0.43169 1.0000\n O O18 1.0 0.930041 0.930041 0.678322 1.0000\n O O19 1.0 0.179946 0.17994599999999997 0.42990500000000004 1.0000\n O O20 1.0 0.807217 0.280562 0.569352 1.0000\n O O21 1.0 0.569855 0.569855 0.320429 1.0000\n O O22 1.0 0.9427859999999998 0.46833900000000006 0.180714 1.0000\n O O23 1.0 0.028267999999999967 0.559107 0.31865 1.0000\n O O24 1.0 0.819548 0.819548 0.071212 1.0000\n O O25 1.0 0.46833899999999995 0.9427860000000001 0.180714 1.0000\n O O26 1.0 0.679426 0.6794260000000001 0.42973300000000003 1.0000\n O O27 1.0 0.9343399999999998 0.9343400000000002 0.17973400000000003 1.0000\n O O28 1.0 0.5591069999999999 0.02826799999999999 0.31865 1.0000\n O O29 1.0 0.324071 0.324071 0.064685 1.0000\n O O30 1.0 0.768691 0.317526 0.063301 1.0000\n O O31 1.0 0.4303069999999999 0.43030700000000005 0.178699 1.0000\n O O32 1.0 0.31752599999999986 0.7686910000000002 0.063301 1.0000\n Fm Fm1 1.0 0.08254162400000002 0.32229712 0.5331828110000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c878d79-6231-4780-9372-796d91191509", "mp_id": "mp-1210254", "action_prompt": "Insert a Tl atom in the line between atoms at indices 4 and 20, and the inserted atom must be 1.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4O16F8\n_chemical_formula_sum \"Ni4 O16 F8\"\n_cell_length_a 5.372365\n_cell_length_b 6.329703\n_cell_length_c 11.432453\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.30139900000000003 0.202473 0.124641 1.0000\n Ni Ni2 1.0 0.698601 0.702473 0.8753590000000001 1.0000\n Ni Ni3 1.0 0.698601 0.202473 0.624641 1.0000\n Ni Ni4 1.0 0.30139900000000003 0.702473 0.375359 1.0000\n O O1 1.0 0.073317 0.9200760000000003 0.150122 1.0000\n O O2 1.0 0.9266830000000001 0.4200760000000001 0.8498780000000001 1.0000\n O O3 1.0 0.9266830000000001 0.9200760000000003 0.650122 1.0000\n O O4 1.0 0.073317 0.4200760000000001 0.349878 1.0000\n O O5 1.0 0.59199 0.4594090000000001 0.108791 1.0000\n O O6 1.0 0.40801000000000004 0.959409 0.891209 1.0000\n O O7 1.0 0.40801000000000004 0.4594090000000001 0.608791 1.0000\n O O8 1.0 0.59199 0.959409 0.3912089999999999 1.0000\n O O9 1.0 0.610665 0.133381 0.4393540000000001 1.0000\n O O10 1.0 0.3893350000000001 0.633381 0.560646 1.0000\n O O11 1.0 0.3893350000000001 0.133381 0.939354 1.0000\n O O12 1.0 0.610665 0.633381 0.060646 1.0000\n O O13 1.0 0.185193 0.261156 0.31518 1.0000\n O O14 1.0 0.8148070000000001 0.7611560000000002 0.68482 1.0000\n O O15 1.0 0.8148070000000001 0.261156 0.81518 1.0000\n O O16 1.0 0.185193 0.7611560000000002 0.18481999999999998 1.0000\n F F1 1.0 0.561167 0.031767 0.165728 1.0000\n F F2 1.0 0.438833 0.531767 0.8342720000000001 1.0000\n F F3 1.0 0.438833 0.031767 0.665728 1.0000\n F F4 1.0 0.561167 0.531767 0.334272 1.0000\n F F5 1.0 0.047156 0.37873800000000013 0.088132 1.0000\n F F6 1.0 0.952844 0.878738 0.911868 1.0000\n F F7 1.0 0.952844 0.37873800000000013 0.588132 1.0000\n F F8 1.0 0.047156 0.878738 0.411868 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4O16F8Tl\n_chemical_formula_sum \"Ni4 O16 F8 Tl1\"\n_cell_length_a 5.372365\n_cell_length_b 6.329703\n_cell_length_c 11.432453\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.30139900000000003 0.202473 0.124641 1.0000\n Ni Ni2 1.0 0.698601 0.702473 0.8753590000000001 1.0000\n Ni Ni3 1.0 0.698601 0.202473 0.624641 1.0000\n Ni Ni4 1.0 0.30139900000000003 0.702473 0.375359 1.0000\n O O1 1.0 0.073317 0.9200760000000003 0.150122 1.0000\n O O2 1.0 0.9266830000000001 0.4200760000000001 0.8498780000000001 1.0000\n O O3 1.0 0.9266830000000001 0.9200760000000003 0.650122 1.0000\n O O4 1.0 0.073317 0.4200760000000001 0.349878 1.0000\n O O5 1.0 0.59199 0.4594090000000001 0.108791 1.0000\n O O6 1.0 0.40801000000000004 0.959409 0.891209 1.0000\n O O7 1.0 0.40801000000000004 0.4594090000000001 0.608791 1.0000\n O O8 1.0 0.59199 0.959409 0.3912089999999999 1.0000\n O O9 1.0 0.610665 0.133381 0.4393540000000001 1.0000\n O O10 1.0 0.3893350000000001 0.633381 0.560646 1.0000\n O O11 1.0 0.3893350000000001 0.133381 0.939354 1.0000\n O O12 1.0 0.610665 0.633381 0.060646 1.0000\n O O13 1.0 0.185193 0.261156 0.31518 1.0000\n O O14 1.0 0.8148070000000001 0.7611560000000002 0.68482 1.0000\n O O15 1.0 0.8148070000000001 0.261156 0.81518 1.0000\n O O16 1.0 0.185193 0.7611560000000002 0.18481999999999998 1.0000\n F F1 1.0 0.561167 0.031767 0.165728 1.0000\n F F2 1.0 0.438833 0.531767 0.8342720000000001 1.0000\n F F3 1.0 0.438833 0.031767 0.665728 1.0000\n F F4 1.0 0.561167 0.531767 0.334272 1.0000\n F F5 1.0 0.047156 0.37873800000000013 0.088132 1.0000\n F F6 1.0 0.952844 0.878738 0.911868 1.0000\n F F7 1.0 0.952844 0.37873800000000013 0.588132 1.0000\n F F8 1.0 0.047156 0.878738 0.411868 1.0000\n Tl Tl1 1.0 0.20942715000000003 0.6722377890000003 0.15447607400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2fda809-3a28-4e93-9b46-c34871be8405", "mp_id": "mp-989179", "action_prompt": "Insert a Mc atom in the line between atoms at indices 6 and 8, and the inserted atom must be 5.53 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo8H2S16\n_chemical_formula_sum \"Mo8 H2 S16\"\n_cell_length_a 3.144754\n_cell_length_b 13.034438\n_cell_length_c 29.668735\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.49999999999999994 0.37464 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.530498 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.49999999999999994 0.652932 1.0000\n Mo Mo4 1.0 0.0 0.0 0.62066 1.0000\n Mo Mo5 1.0 0.0 0.0 0.436489 1.0000\n Mo Mo6 1.0 0.0 0.49999999999999994 0.562998 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.0 0.347884 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.49999999999999994 0.46934599999999993 1.0000\n H H1 1.0 0.49999999999999994 0.9057510000000001 0.701314 1.0000\n H H2 1.0 0.49999999999999994 0.094249 0.701314 1.0000\n S S1 1.0 0.0 0.876969 0.373651 1.0000\n S S2 1.0 0.49999999999999994 0.6169120000000001 0.342226 1.0000\n S S3 1.0 0.0 0.378206 0.62652 1.0000\n S S4 1.0 0.49999999999999994 0.880299 0.468125 1.0000\n S S5 1.0 0.0 0.8761730000000002 0.561159 1.0000\n S S6 1.0 0.0 0.620044 0.43729 1.0000\n S S7 1.0 0.49999999999999994 0.383088 0.342226 1.0000\n S S8 1.0 0.49999999999999994 0.11970100000000002 0.468125 1.0000\n S S9 1.0 0.49999999999999994 0.8788540000000001 0.657199 1.0000\n S S10 1.0 0.0 0.621794 0.62652 1.0000\n S S11 1.0 0.0 0.123827 0.561159 1.0000\n S S12 1.0 0.49999999999999994 0.121146 0.657199 1.0000\n S S13 1.0 0.0 0.37995600000000007 0.43729 1.0000\n S S14 1.0 0.0 0.12303100000000003 0.373651 1.0000\n S S15 1.0 0.49999999999999994 0.619955 0.531442 1.0000\n S S16 1.0 0.49999999999999994 0.380045 0.531442 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo8H2S16Mc\n_chemical_formula_sum \"Mo8 H2 S16 Mc1\"\n_cell_length_a 3.144754\n_cell_length_b 13.034438\n_cell_length_c 29.668735\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.49999999999999994 0.37464 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.530498 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.49999999999999994 0.652932 1.0000\n Mo Mo4 1.0 0.0 0.0 0.62066 1.0000\n Mo Mo5 1.0 0.0 0.0 0.436489 1.0000\n Mo Mo6 1.0 0.0 0.49999999999999994 0.562998 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.0 0.347884 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.49999999999999994 0.46934599999999993 1.0000\n H H1 1.0 0.49999999999999994 0.9057510000000001 0.701314 1.0000\n H H2 1.0 0.49999999999999994 0.094249 0.701314 1.0000\n S S1 1.0 0.0 0.876969 0.373651 1.0000\n S S2 1.0 0.49999999999999994 0.6169120000000001 0.342226 1.0000\n S S3 1.0 0.0 0.378206 0.62652 1.0000\n S S4 1.0 0.49999999999999994 0.880299 0.468125 1.0000\n S S5 1.0 0.0 0.8761730000000002 0.561159 1.0000\n S S6 1.0 0.0 0.620044 0.43729 1.0000\n S S7 1.0 0.49999999999999994 0.383088 0.342226 1.0000\n S S8 1.0 0.49999999999999994 0.11970100000000002 0.468125 1.0000\n S S9 1.0 0.49999999999999994 0.8788540000000001 0.657199 1.0000\n S S10 1.0 0.0 0.621794 0.62652 1.0000\n S S11 1.0 0.0 0.123827 0.561159 1.0000\n S S12 1.0 0.49999999999999994 0.121146 0.657199 1.0000\n S S13 1.0 0.0 0.37995600000000007 0.43729 1.0000\n S S14 1.0 0.0 0.12303100000000003 0.373651 1.0000\n S S15 1.0 0.49999999999999994 0.619955 0.531442 1.0000\n S S16 1.0 0.49999999999999994 0.380045 0.531442 1.0000\n Mc Mc1 1.0 0.49999999999999994 0.31701284999999996 0.47158449999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c50c004-c56d-46f4-9dc0-ebdd91e1f590", "mp_id": "mp-1244962", "action_prompt": "Insert a Lu atom in the line between atoms at indices 58 and 42, and the inserted atom must be 2.38 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg40O40\n_chemical_formula_sum \"Mg40 O40\"\n_cell_length_a 10.36242297\n_cell_length_b 9.006326130000001\n_cell_length_c 10.174512770000002\n_cell_angle_alpha 96.13607717\n_cell_angle_beta 88.32727291\n_cell_angle_gamma 90.70177381\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25049 0.590389 0.748961 1.0000\n Mg Mg2 1.0 0.992652 0.580008 0.921301 1.0000\n Mg Mg3 1.0 0.9258209999999999 0.319263 0.067295 1.0000\n Mg Mg4 1.0 0.440837 0.645042 0.284436 1.0000\n Mg Mg5 1.0 0.589382 0.6383480000000002 0.064835 1.0000\n Mg Mg6 1.0 0.434153 0.7781310000000001 0.894392 1.0000\n Mg Mg7 1.0 0.394978 0.081201 0.054835999999999996 1.0000\n Mg Mg8 1.0 0.696329 0.624759 0.817991 1.0000\n Mg Mg9 1.0 0.519919 0.120209 0.775048 1.0000\n Mg Mg10 1.0 0.908397 0.9846250000000001 0.8535079999999999 1.0000\n Mg Mg11 1.0 0.11609099999999994 0.25537099999999996 0.8494019999999999 1.0000\n Mg Mg12 1.0 0.4837269999999999 0.41966800000000004 0.8000719999999999 1.0000\n Mg Mg13 1.0 0.859574 0.694589 0.581423 1.0000\n Mg Mg14 1.0 0.47684 0.29423800000000006 0.303626 1.0000\n Mg Mg15 1.0 0.774743 0.287797 0.790243 1.0000\n Mg Mg16 1.0 0.012798999999999998 0.588456 0.277782 1.0000\n Mg Mg17 1.0 0.735307 0.971975 0.6114179999999999 1.0000\n Mg Mg18 1.0 0.671056 0.997412 0.975936 1.0000\n Mg Mg19 1.0 0.745193 0.106096 0.233315 1.0000\n Mg Mg20 1.0 0.21441899999999994 0.977993 0.318182 1.0000\n Mg Mg21 1.0 0.507224 0.5141920000000001 0.564188 1.0000\n Mg Mg22 1.0 0.988474 0.9940920000000001 0.154679 1.0000\n Mg Mg23 1.0 0.447036 0.808086 0.622924 1.0000\n Mg Mg24 1.0 0.226363 0.7434100000000001 0.10203499999999999 1.0000\n Mg Mg25 1.0 0.95635 0.317615 0.386969 1.0000\n Mg Mg26 1.0 0.8428509999999999 0.750265 0.090025 1.0000\n Mg Mg27 1.0 0.22503599999999999 0.44803600000000005 0.5119759999999999 1.0000\n Mg Mg28 1.0 0.473547 0.017335999999999994 0.41661899999999996 1.0000\n Mg Mg29 1.0 0.28906499999999996 0.160825 0.581614 1.0000\n Mg Mg30 1.0 0.018319999999999996 0.08999800000000001 0.549127 1.0000\n Mg Mg31 1.0 0.548033 0.32853 0.04897499999999999 1.0000\n Mg Mg32 1.0 0.7355739999999998 0.48999 0.31371 1.0000\n Mg Mg33 1.0 0.982349 0.425991 0.663568 1.0000\n Mg Mg34 1.0 0.288553 0.42918000000000006 0.031377 1.0000\n Mg Mg35 1.0 0.22479599999999994 0.7442360000000001 0.437 1.0000\n Mg Mg36 1.0 0.168316 0.9260040000000002 0.920075 1.0000\n Mg Mg37 1.0 0.7078509999999999 0.821728 0.361593 1.0000\n Mg Mg38 1.0 0.11203199999999999 0.853937 0.669148 1.0000\n Mg Mg39 1.0 0.184373 0.25839 0.24166699999999997 1.0000\n Mg Mg40 1.0 0.691138 0.2576270000000001 0.514939 1.0000\n O O1 1.0 0.83103 0.9035560000000001 0.23695199999999997 1.0000\n O O2 1.0 0.407618 0.271956 0.919415 1.0000\n O O3 1.0 0.63901 0.459473 0.938886 1.0000\n O O4 1.0 0.6645459999999999 0.05114400000000001 0.423141 1.0000\n O O5 1.0 0.613249 0.301975 0.69194 1.0000\n O O6 1.0 0.662817 0.773564 0.550524 1.0000\n O O7 1.0 0.44207399999999997 0.029224 0.611717 1.0000\n O O8 1.0 0.13155 0.755732 0.270627 1.0000\n O O9 1.0 0.514883 0.637984 0.749621 1.0000\n O O10 1.0 0.866887 0.5912580000000002 0.7443649999999999 1.0000\n O O11 1.0 0.18517 0.557669 0.927227 1.0000\n O O12 1.0 0.828022 0.3043350000000001 0.248458 1.0000\n O O13 1.0 0.355179 0.409237 0.653097 1.0000\n O O14 1.0 0.137307 0.286364 0.05686299999999999 1.0000\n O O15 1.0 0.0008799999999999981 0.8234830000000002 0.9775289999999999 1.0000\n O O16 1.0 0.37492099999999995 0.626074 0.479125 1.0000\n O O17 1.0 0.12800199999999998 0.278962 0.626201 1.0000\n O O18 1.0 0.411577 0.424949 0.182471 1.0000\n O O19 1.0 0.11963299999999999 0.622871 0.611091 1.0000\n O O20 1.0 0.404508 0.6764710000000003 0.056083 1.0000\n O O21 1.0 0.28252599999999994 0.809297 0.780108 1.0000\n O O22 1.0 0.726832 0.06773700000000002 0.7970829999999999 1.0000\n O O23 1.0 0.379741 0.8532240000000002 0.326988 1.0000\n O O24 1.0 0.920182 0.553734 0.10500199999999998 1.0000\n O O25 1.0 0.493717 0.9793690000000002 0.910469 1.0000\n O O26 1.0 0.335156 0.17712199999999997 0.37277899999999997 1.0000\n O O27 1.0 0.875253 0.256207 0.56229 1.0000\n O O28 1.0 0.9189529999999999 0.9069470000000001 0.627504 1.0000\n O O29 1.0 0.565676 0.150851 0.14974 1.0000\n O O30 1.0 0.1797 0.9565400000000001 0.518755 1.0000\n O O31 1.0 0.6341879999999999 0.6502270000000001 0.24787 1.0000\n O O32 1.0 0.05614199999999999 0.11775 0.318333 1.0000\n O O33 1.0 0.233023 0.9740350000000001 0.099003 1.0000\n O O34 1.0 0.851625 0.09254 0.036553 1.0000\n O O35 1.0 0.598981 0.396572 0.42048399999999997 1.0000\n O O36 1.0 0.12223999999999997 0.433532 0.35078 1.0000\n O O37 1.0 0.696782 0.777659 0.972872 1.0000\n O O38 1.0 0.9460539999999997 0.351861 0.859559 1.0000\n O O39 1.0 0.08749400000000002 0.04293100000000002 0.801552 1.0000\n O O40 1.0 0.880524 0.567288 0.41820899999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg40O40Lu\n_chemical_formula_sum \"Mg40 O40 Lu1\"\n_cell_length_a 10.36242297\n_cell_length_b 9.006326130000001\n_cell_length_c 10.174512770000002\n_cell_angle_alpha 96.13607717\n_cell_angle_beta 88.32727291\n_cell_angle_gamma 90.70177381\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25049 0.590389 0.748961 1.0000\n Mg Mg2 1.0 0.992652 0.580008 0.921301 1.0000\n Mg Mg3 1.0 0.9258209999999999 0.319263 0.067295 1.0000\n Mg Mg4 1.0 0.440837 0.645042 0.284436 1.0000\n Mg Mg5 1.0 0.589382 0.6383480000000002 0.064835 1.0000\n Mg Mg6 1.0 0.434153 0.7781310000000001 0.894392 1.0000\n Mg Mg7 1.0 0.394978 0.081201 0.054835999999999996 1.0000\n Mg Mg8 1.0 0.696329 0.624759 0.817991 1.0000\n Mg Mg9 1.0 0.519919 0.120209 0.775048 1.0000\n Mg Mg10 1.0 0.908397 0.9846250000000001 0.8535079999999999 1.0000\n Mg Mg11 1.0 0.11609099999999994 0.25537099999999996 0.8494019999999999 1.0000\n Mg Mg12 1.0 0.4837269999999999 0.41966800000000004 0.8000719999999999 1.0000\n Mg Mg13 1.0 0.859574 0.694589 0.581423 1.0000\n Mg Mg14 1.0 0.47684 0.29423800000000006 0.303626 1.0000\n Mg Mg15 1.0 0.774743 0.287797 0.790243 1.0000\n Mg Mg16 1.0 0.012798999999999998 0.588456 0.277782 1.0000\n Mg Mg17 1.0 0.735307 0.971975 0.6114179999999999 1.0000\n Mg Mg18 1.0 0.671056 0.997412 0.975936 1.0000\n Mg Mg19 1.0 0.745193 0.106096 0.233315 1.0000\n Mg Mg20 1.0 0.21441899999999994 0.977993 0.318182 1.0000\n Mg Mg21 1.0 0.507224 0.5141920000000001 0.564188 1.0000\n Mg Mg22 1.0 0.988474 0.9940920000000001 0.154679 1.0000\n Mg Mg23 1.0 0.447036 0.808086 0.622924 1.0000\n Mg Mg24 1.0 0.226363 0.7434100000000001 0.10203499999999999 1.0000\n Mg Mg25 1.0 0.95635 0.317615 0.386969 1.0000\n Mg Mg26 1.0 0.8428509999999999 0.750265 0.090025 1.0000\n Mg Mg27 1.0 0.22503599999999999 0.44803600000000005 0.5119759999999999 1.0000\n Mg Mg28 1.0 0.473547 0.017335999999999994 0.41661899999999996 1.0000\n Mg Mg29 1.0 0.28906499999999996 0.160825 0.581614 1.0000\n Mg Mg30 1.0 0.018319999999999996 0.08999800000000001 0.549127 1.0000\n Mg Mg31 1.0 0.548033 0.32853 0.04897499999999999 1.0000\n Mg Mg32 1.0 0.7355739999999998 0.48999 0.31371 1.0000\n Mg Mg33 1.0 0.982349 0.425991 0.663568 1.0000\n Mg Mg34 1.0 0.288553 0.42918000000000006 0.031377 1.0000\n Mg Mg35 1.0 0.22479599999999994 0.7442360000000001 0.437 1.0000\n Mg Mg36 1.0 0.168316 0.9260040000000002 0.920075 1.0000\n Mg Mg37 1.0 0.7078509999999999 0.821728 0.361593 1.0000\n Mg Mg38 1.0 0.11203199999999999 0.853937 0.669148 1.0000\n Mg Mg39 1.0 0.184373 0.25839 0.24166699999999997 1.0000\n Mg Mg40 1.0 0.691138 0.2576270000000001 0.514939 1.0000\n O O1 1.0 0.83103 0.9035560000000001 0.23695199999999997 1.0000\n O O2 1.0 0.407618 0.271956 0.919415 1.0000\n O O3 1.0 0.63901 0.459473 0.938886 1.0000\n O O4 1.0 0.6645459999999999 0.05114400000000001 0.423141 1.0000\n O O5 1.0 0.613249 0.301975 0.69194 1.0000\n O O6 1.0 0.662817 0.773564 0.550524 1.0000\n O O7 1.0 0.44207399999999997 0.029224 0.611717 1.0000\n O O8 1.0 0.13155 0.755732 0.270627 1.0000\n O O9 1.0 0.514883 0.637984 0.749621 1.0000\n O O10 1.0 0.866887 0.5912580000000002 0.7443649999999999 1.0000\n O O11 1.0 0.18517 0.557669 0.927227 1.0000\n O O12 1.0 0.828022 0.3043350000000001 0.248458 1.0000\n O O13 1.0 0.355179 0.409237 0.653097 1.0000\n O O14 1.0 0.137307 0.286364 0.05686299999999999 1.0000\n O O15 1.0 0.0008799999999999981 0.8234830000000002 0.9775289999999999 1.0000\n O O16 1.0 0.37492099999999995 0.626074 0.479125 1.0000\n O O17 1.0 0.12800199999999998 0.278962 0.626201 1.0000\n O O18 1.0 0.411577 0.424949 0.182471 1.0000\n O O19 1.0 0.11963299999999999 0.622871 0.611091 1.0000\n O O20 1.0 0.404508 0.6764710000000003 0.056083 1.0000\n O O21 1.0 0.28252599999999994 0.809297 0.780108 1.0000\n O O22 1.0 0.726832 0.06773700000000002 0.7970829999999999 1.0000\n O O23 1.0 0.379741 0.8532240000000002 0.326988 1.0000\n O O24 1.0 0.920182 0.553734 0.10500199999999998 1.0000\n O O25 1.0 0.493717 0.9793690000000002 0.910469 1.0000\n O O26 1.0 0.335156 0.17712199999999997 0.37277899999999997 1.0000\n O O27 1.0 0.875253 0.256207 0.56229 1.0000\n O O28 1.0 0.9189529999999999 0.9069470000000001 0.627504 1.0000\n O O29 1.0 0.565676 0.150851 0.14974 1.0000\n O O30 1.0 0.1797 0.9565400000000001 0.518755 1.0000\n O O31 1.0 0.6341879999999999 0.6502270000000001 0.24787 1.0000\n O O32 1.0 0.05614199999999999 0.11775 0.318333 1.0000\n O O33 1.0 0.233023 0.9740350000000001 0.099003 1.0000\n O O34 1.0 0.851625 0.09254 0.036553 1.0000\n O O35 1.0 0.598981 0.396572 0.42048399999999997 1.0000\n O O36 1.0 0.12223999999999997 0.433532 0.35078 1.0000\n O O37 1.0 0.696782 0.777659 0.972872 1.0000\n O O38 1.0 0.9460539999999997 0.351861 0.859559 1.0000\n O O39 1.0 0.08749400000000002 0.04293100000000002 0.801552 1.0000\n O O40 1.0 0.880524 0.567288 0.41820899999999994 1.0000\n Lu Lu1 1.0 0.30453121199999994 0.5647013120000001 0.72778602 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c941cfc-26e8-4cb7-b898-5e97a44d3fb7", "mp_id": "mp-766138", "action_prompt": "Insert a C atom in the line between atoms at indices 15 and 10, and the inserted atom must be 0.16 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe4P4O20\n_chemical_formula_sum \"Li6 Fe4 P4 O20\"\n_cell_length_a 6.44122171\n_cell_length_b 6.44122171\n_cell_length_c 8.691184\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.70847916999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 5.817223621246697e-17 0.49999999999999983 0.0 1.0000\n Li Li6 1.0 5.817223621246697e-17 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.742612 0.742612 0.797493 1.0000\n Fe Fe2 1.0 0.757388 0.7573879999999997 0.297493 1.0000\n Fe Fe3 1.0 0.24261200000000002 0.24261199999999997 0.702507 1.0000\n Fe Fe4 1.0 0.257388 0.257388 0.202507 1.0000\n P P1 1.0 0.252721 0.752721 0.75 1.0000\n P P2 1.0 0.247279 0.7472789999999998 0.25 1.0000\n P P3 1.0 0.7527210000000001 0.2527209999999999 0.75 1.0000\n P P4 1.0 0.7472790000000002 0.24727899999999992 0.25 1.0000\n O O1 1.0 0.4445580000000002 0.7588629999999997 0.85727 1.0000\n O O2 1.0 0.054867 0.7527269999999999 0.851979 1.0000\n O O3 1.0 0.773925 0.7739249999999999 0.095674 1.0000\n O O4 1.0 0.4451330000000001 0.747273 0.351979 1.0000\n O O5 1.0 0.055442000000000005 0.741137 0.35727 1.0000\n O O6 1.0 0.726075 0.726075 0.595674 1.0000\n O O7 1.0 0.25886300000000007 0.9445579999999997 0.64273 1.0000\n O O8 1.0 0.247273 0.945133 0.148021 1.0000\n O O9 1.0 0.7527270000000001 0.054866999999999985 0.851979 1.0000\n O O10 1.0 0.7411370000000002 0.055441999999999984 0.35727 1.0000\n O O11 1.0 0.555442 0.24113699999999996 0.14273 1.0000\n O O12 1.0 0.554867 0.252727 0.648021 1.0000\n O O13 1.0 0.27392500000000003 0.273925 0.404326 1.0000\n O O14 1.0 0.22607500000000003 0.226075 0.904326 1.0000\n O O15 1.0 0.945133 0.24727299999999994 0.148021 1.0000\n O O16 1.0 0.944558 0.258863 0.64273 1.0000\n O O17 1.0 0.7588630000000003 0.44455799999999984 0.85727 1.0000\n O O18 1.0 0.7472730000000003 0.44513299999999983 0.351979 1.0000\n O O19 1.0 0.241137 0.555442 0.14273 1.0000\n O O20 1.0 0.252727 0.554867 0.648021 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe4P4O20C\n_chemical_formula_sum \"Li6 Fe4 P4 O20 C1\"\n_cell_length_a 6.44122171\n_cell_length_b 6.44122171\n_cell_length_c 8.691184\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.70847916999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 5.817223621246697e-17 0.49999999999999983 0.0 1.0000\n Li Li6 1.0 5.817223621246697e-17 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.742612 0.742612 0.797493 1.0000\n Fe Fe2 1.0 0.757388 0.7573879999999997 0.297493 1.0000\n Fe Fe3 1.0 0.24261200000000002 0.24261199999999997 0.702507 1.0000\n Fe Fe4 1.0 0.257388 0.257388 0.202507 1.0000\n P P1 1.0 0.252721 0.752721 0.75 1.0000\n P P2 1.0 0.247279 0.7472789999999998 0.25 1.0000\n P P3 1.0 0.7527210000000001 0.2527209999999999 0.75 1.0000\n P P4 1.0 0.7472790000000002 0.24727899999999992 0.25 1.0000\n O O1 1.0 0.4445580000000002 0.7588629999999997 0.85727 1.0000\n O O2 1.0 0.054867 0.7527269999999999 0.851979 1.0000\n O O3 1.0 0.773925 0.7739249999999999 0.095674 1.0000\n O O4 1.0 0.4451330000000001 0.747273 0.351979 1.0000\n O O5 1.0 0.055442000000000005 0.741137 0.35727 1.0000\n O O6 1.0 0.726075 0.726075 0.595674 1.0000\n O O7 1.0 0.25886300000000007 0.9445579999999997 0.64273 1.0000\n O O8 1.0 0.247273 0.945133 0.148021 1.0000\n O O9 1.0 0.7527270000000001 0.054866999999999985 0.851979 1.0000\n O O10 1.0 0.7411370000000002 0.055441999999999984 0.35727 1.0000\n O O11 1.0 0.555442 0.24113699999999996 0.14273 1.0000\n O O12 1.0 0.554867 0.252727 0.648021 1.0000\n O O13 1.0 0.27392500000000003 0.273925 0.404326 1.0000\n O O14 1.0 0.22607500000000003 0.226075 0.904326 1.0000\n O O15 1.0 0.945133 0.24727299999999994 0.148021 1.0000\n O O16 1.0 0.944558 0.258863 0.64273 1.0000\n O O17 1.0 0.7588630000000003 0.44455799999999984 0.85727 1.0000\n O O18 1.0 0.7472730000000003 0.44513299999999983 0.351979 1.0000\n O O19 1.0 0.241137 0.555442 0.14273 1.0000\n O O20 1.0 0.252727 0.554867 0.648021 1.0000\n C C1 1.0 0.07465240000000001 0.7527263999999999 0.8417811000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d1ec657-2eb1-404c-89b9-9f076af0c369", "mp_id": "mp-696780", "action_prompt": "Insert a Be atom in the line between atoms at indices 16 and 1, and the inserted atom must be 0.84 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2P4H16O20\n_chemical_formula_sum \"Fe2 P4 H16 O20\"\n_cell_length_a 9.748221\n_cell_length_b 6.066428\n_cell_length_c 8.7510914\n_cell_angle_alpha 54.75552624\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.809058 0.5241480000000004 0.6637979999999998 1.0000\n P P2 1.0 0.690942 0.524148 0.163798 1.0000\n P P3 1.0 0.190942 0.4758520000000001 0.33620199999999995 1.0000\n P P4 1.0 0.309058 0.47585200000000044 0.8362019999999997 1.0000\n H H1 1.0 0.563307 0.8026200000000001 0.194292 1.0000\n H H2 1.0 0.9366929999999999 0.8026200000000001 0.694292 1.0000\n H H3 1.0 0.43669300000000005 0.19737999999999994 0.805708 1.0000\n H H4 1.0 0.063307 0.19738000000000003 0.305708 1.0000\n H H5 1.0 0.374564 0.260078 0.537978 1.0000\n H H6 1.0 0.125436 0.260078 0.037978 1.0000\n H H7 1.0 0.625436 0.739922 0.462022 1.0000\n H H8 1.0 0.874564 0.7399219999999999 0.962022 1.0000\n H H9 1.0 0.225443 0.6328730000000002 0.513424 1.0000\n H H10 1.0 0.274557 0.632873 0.013424 1.0000\n H H11 1.0 0.774557 0.367127 0.486576 1.0000\n H H12 1.0 0.725443 0.36712700000000004 0.986576 1.0000\n H H13 1.0 0.572785 0.08692699999999999 0.20607 1.0000\n H H14 1.0 0.927215 0.08692700000000003 0.70607 1.0000\n H H15 1.0 0.42721499999999996 0.9130730000000002 0.79393 1.0000\n H H16 1.0 0.072785 0.9130730000000002 0.29393 1.0000\n O O1 1.0 0.823558 0.307681 0.873212 1.0000\n O O2 1.0 0.676442 0.3076810000000003 0.3732119999999998 1.0000\n O O3 1.0 0.176442 0.692319 0.126788 1.0000\n O O4 1.0 0.323558 0.692319 0.6267879999999999 1.0000\n O O5 1.0 0.656568 0.6224960000000005 0.6118639999999999 1.0000\n O O6 1.0 0.843432 0.6224960000000003 0.111864 1.0000\n O O7 1.0 0.343432 0.377504 0.388136 1.0000\n O O8 1.0 0.156568 0.377504 0.888136 1.0000\n O O9 1.0 0.040384 0.090305 0.185284 1.0000\n O O10 1.0 0.459616 0.09030500000000025 0.6852839999999997 1.0000\n O O11 1.0 0.959616 0.9096950000000004 0.8147159999999997 1.0000\n O O12 1.0 0.540384 0.9096950000000003 0.314716 1.0000\n O O13 1.0 0.649157 0.415821 0.044414 1.0000\n O O14 1.0 0.850843 0.415821 0.544414 1.0000\n O O15 1.0 0.350843 0.5841790000000002 0.9555859999999998 1.0000\n O O16 1.0 0.149157 0.5841790000000001 0.455586 1.0000\n O O17 1.0 0.90637 0.7679190000000002 0.59651 1.0000\n O O18 1.0 0.59363 0.7679190000000002 0.09651 1.0000\n O O19 1.0 0.09363 0.23208099999999998 0.40349 1.0000\n O O20 1.0 0.40637 0.23208100000000012 0.90349 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2P4H16O20Be\n_chemical_formula_sum \"Fe2 P4 H16 O20 Be1\"\n_cell_length_a 9.748221\n_cell_length_b 6.066428\n_cell_length_c 8.7510914\n_cell_angle_alpha 54.75552624\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.809058 0.5241480000000004 0.6637979999999998 1.0000\n P P2 1.0 0.690942 0.524148 0.163798 1.0000\n P P3 1.0 0.190942 0.4758520000000001 0.33620199999999995 1.0000\n P P4 1.0 0.309058 0.47585200000000044 0.8362019999999997 1.0000\n H H1 1.0 0.563307 0.8026200000000001 0.194292 1.0000\n H H2 1.0 0.9366929999999999 0.8026200000000001 0.694292 1.0000\n H H3 1.0 0.43669300000000005 0.19737999999999994 0.805708 1.0000\n H H4 1.0 0.063307 0.19738000000000003 0.305708 1.0000\n H H5 1.0 0.374564 0.260078 0.537978 1.0000\n H H6 1.0 0.125436 0.260078 0.037978 1.0000\n H H7 1.0 0.625436 0.739922 0.462022 1.0000\n H H8 1.0 0.874564 0.7399219999999999 0.962022 1.0000\n H H9 1.0 0.225443 0.6328730000000002 0.513424 1.0000\n H H10 1.0 0.274557 0.632873 0.013424 1.0000\n H H11 1.0 0.774557 0.367127 0.486576 1.0000\n H H12 1.0 0.725443 0.36712700000000004 0.986576 1.0000\n H H13 1.0 0.572785 0.08692699999999999 0.20607 1.0000\n H H14 1.0 0.927215 0.08692700000000003 0.70607 1.0000\n H H15 1.0 0.42721499999999996 0.9130730000000002 0.79393 1.0000\n H H16 1.0 0.072785 0.9130730000000002 0.29393 1.0000\n O O1 1.0 0.823558 0.307681 0.873212 1.0000\n O O2 1.0 0.676442 0.3076810000000003 0.3732119999999998 1.0000\n O O3 1.0 0.176442 0.692319 0.126788 1.0000\n O O4 1.0 0.323558 0.692319 0.6267879999999999 1.0000\n O O5 1.0 0.656568 0.6224960000000005 0.6118639999999999 1.0000\n O O6 1.0 0.843432 0.6224960000000003 0.111864 1.0000\n O O7 1.0 0.343432 0.377504 0.388136 1.0000\n O O8 1.0 0.156568 0.377504 0.888136 1.0000\n O O9 1.0 0.040384 0.090305 0.185284 1.0000\n O O10 1.0 0.459616 0.09030500000000025 0.6852839999999997 1.0000\n O O11 1.0 0.959616 0.9096950000000004 0.8147159999999997 1.0000\n O O12 1.0 0.540384 0.9096950000000003 0.314716 1.0000\n O O13 1.0 0.649157 0.415821 0.044414 1.0000\n O O14 1.0 0.850843 0.415821 0.544414 1.0000\n O O15 1.0 0.350843 0.5841790000000002 0.9555859999999998 1.0000\n O O16 1.0 0.149157 0.5841790000000001 0.455586 1.0000\n O O17 1.0 0.90637 0.7679190000000002 0.59651 1.0000\n O O18 1.0 0.59363 0.7679190000000002 0.09651 1.0000\n O O19 1.0 0.09363 0.23208099999999998 0.40349 1.0000\n O O20 1.0 0.40637 0.23208100000000012 0.90349 1.0000\n Be Be1 1.0 0.707839649 0.2779151390000001 0.489838032 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afaf26e0-7c52-4651-b348-48386d12acd7", "mp_id": "mp-1666930", "action_prompt": "Insert a Zr atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.07 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20\n_chemical_formula_sum \"Li10 Cr4 Co6 O20\"\n_cell_length_a 5.0762398\n_cell_length_b 7.80439641\n_cell_length_c 10.159901889999999\n_cell_angle_alpha 109.30855762999998\n_cell_angle_beta 99.45585543000001\n_cell_angle_gamma 70.65727478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006180000000000006 0.504245 0.250136 1.0000\n Li Li2 1.0 0.998993 0.502325 0.751099 1.0000\n Li Li3 1.0 0.5014719999999998 0.41709500000000016 0.10497200000000001 1.0000\n Li Li4 1.0 0.4957229999999999 0.413982 0.602508 1.0000\n Li Li5 1.0 0.4907290000000001 0.588526 0.392266 1.0000\n Li Li6 1.0 0.5001899999999997 0.5858890000000002 0.8993769999999999 1.0000\n Li Li7 1.0 0.511727 0.782297 0.203379 1.0000\n Li Li8 1.0 0.5139899999999998 0.7876410000000003 0.698304 1.0000\n Li Li9 1.0 0.492354 0.21247700000000005 0.302255 1.0000\n Li Li10 1.0 0.48484099999999997 0.2131040000000001 0.798128 1.0000\n Cr Cr1 1.0 0.005325999999999817 0.6945980000000004 0.05533400000000001 1.0000\n Cr Cr2 1.0 0.999853000000001 0.696345 0.547068 1.0000\n Cr Cr3 1.0 0.999282 0.3031330000000001 0.449844 1.0000\n Cr Cr4 1.0 0.0007240000000000151 0.303925 0.949275 1.0000\n Co Co1 1.0 0.49971100000000007 0.998672 0.497437 1.0000\n Co Co2 1.0 0.5021040000000001 0.998295 0.000945 1.0000\n Co Co3 1.0 0.999252 0.898756 0.350438 1.0000\n Co Co4 1.0 0.009549999999999854 0.8885920000000003 0.845444 1.0000\n Co Co5 1.0 0.993513 0.109725 0.156595 1.0000\n Co Co6 1.0 0.9873339999999999 0.11439599999999998 0.655401 1.0000\n O O1 1.0 0.23332099999999983 0.8593920000000003 0.026829999999999996 1.0000\n O O2 1.0 0.23221899999999998 0.866494 0.517637 1.0000\n O O3 1.0 0.7570370000000001 0.132643 0.472756 1.0000\n O O4 1.0 0.7710729999999999 0.1378450000000001 0.9728460000000001 1.0000\n O O5 1.0 0.7709079999999998 0.9458640000000004 0.178956 1.0000\n O O6 1.0 0.75045 0.947876 0.661437 1.0000\n O O7 1.0 0.237831 0.04395500000000001 0.335194 1.0000\n O O8 1.0 0.240394 0.05067199999999996 0.82802 1.0000\n O O9 1.0 0.7707719999999998 0.5445070000000003 0.07006 1.0000\n O O10 1.0 0.767352 0.548368 0.567269 1.0000\n O O11 1.0 0.23196900000000006 0.45007300000000006 0.43013700000000005 1.0000\n O O12 1.0 0.23227899999999996 0.4527730000000001 0.9306739999999999 1.0000\n O O13 1.0 0.26002099999999995 0.22977500000000003 0.11215500000000002 1.0000\n O O14 1.0 0.25211 0.229527 0.61007 1.0000\n O O15 1.0 0.7573100000000001 0.773139 0.384941 1.0000\n O O16 1.0 0.744274 0.768846 0.8902989999999998 1.0000\n O O17 1.0 0.22925599999999982 0.6675120000000003 0.229784 1.0000\n O O18 1.0 0.225437 0.6691 0.72541 1.0000\n O O19 1.0 0.7740959999999999 0.3318 0.272357 1.0000\n O O20 1.0 0.769046 0.335824 0.772963 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20Zr\n_chemical_formula_sum \"Li10 Cr4 Co6 O20 Zr1\"\n_cell_length_a 5.0762398\n_cell_length_b 7.80439641\n_cell_length_c 10.159901889999999\n_cell_angle_alpha 109.30855762999998\n_cell_angle_beta 99.45585543000001\n_cell_angle_gamma 70.65727478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006180000000000006 0.504245 0.250136 1.0000\n Li Li2 1.0 0.998993 0.502325 0.751099 1.0000\n Li Li3 1.0 0.5014719999999998 0.41709500000000016 0.10497200000000001 1.0000\n Li Li4 1.0 0.4957229999999999 0.413982 0.602508 1.0000\n Li Li5 1.0 0.4907290000000001 0.588526 0.392266 1.0000\n Li Li6 1.0 0.5001899999999997 0.5858890000000002 0.8993769999999999 1.0000\n Li Li7 1.0 0.511727 0.782297 0.203379 1.0000\n Li Li8 1.0 0.5139899999999998 0.7876410000000003 0.698304 1.0000\n Li Li9 1.0 0.492354 0.21247700000000005 0.302255 1.0000\n Li Li10 1.0 0.48484099999999997 0.2131040000000001 0.798128 1.0000\n Cr Cr1 1.0 0.005325999999999817 0.6945980000000004 0.05533400000000001 1.0000\n Cr Cr2 1.0 0.999853000000001 0.696345 0.547068 1.0000\n Cr Cr3 1.0 0.999282 0.3031330000000001 0.449844 1.0000\n Cr Cr4 1.0 0.0007240000000000151 0.303925 0.949275 1.0000\n Co Co1 1.0 0.49971100000000007 0.998672 0.497437 1.0000\n Co Co2 1.0 0.5021040000000001 0.998295 0.000945 1.0000\n Co Co3 1.0 0.999252 0.898756 0.350438 1.0000\n Co Co4 1.0 0.009549999999999854 0.8885920000000003 0.845444 1.0000\n Co Co5 1.0 0.993513 0.109725 0.156595 1.0000\n Co Co6 1.0 0.9873339999999999 0.11439599999999998 0.655401 1.0000\n O O1 1.0 0.23332099999999983 0.8593920000000003 0.026829999999999996 1.0000\n O O2 1.0 0.23221899999999998 0.866494 0.517637 1.0000\n O O3 1.0 0.7570370000000001 0.132643 0.472756 1.0000\n O O4 1.0 0.7710729999999999 0.1378450000000001 0.9728460000000001 1.0000\n O O5 1.0 0.7709079999999998 0.9458640000000004 0.178956 1.0000\n O O6 1.0 0.75045 0.947876 0.661437 1.0000\n O O7 1.0 0.237831 0.04395500000000001 0.335194 1.0000\n O O8 1.0 0.240394 0.05067199999999996 0.82802 1.0000\n O O9 1.0 0.7707719999999998 0.5445070000000003 0.07006 1.0000\n O O10 1.0 0.767352 0.548368 0.567269 1.0000\n O O11 1.0 0.23196900000000006 0.45007300000000006 0.43013700000000005 1.0000\n O O12 1.0 0.23227899999999996 0.4527730000000001 0.9306739999999999 1.0000\n O O13 1.0 0.26002099999999995 0.22977500000000003 0.11215500000000002 1.0000\n O O14 1.0 0.25211 0.229527 0.61007 1.0000\n O O15 1.0 0.7573100000000001 0.773139 0.384941 1.0000\n O O16 1.0 0.744274 0.768846 0.8902989999999998 1.0000\n O O17 1.0 0.22925599999999982 0.6675120000000003 0.229784 1.0000\n O O18 1.0 0.225437 0.6691 0.72541 1.0000\n O O19 1.0 0.7740959999999999 0.3318 0.272357 1.0000\n O O20 1.0 0.769046 0.335824 0.772963 1.0000\n Zr Zr1 1.0 0.5083931359999999 0.711717068 0.277127876 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ba7de6f-7193-4d08-9e3e-48fb14358954", "mp_id": "mp-29778", "action_prompt": "Insert a Np atom in the line between atoms at indices 12 and 1, and the inserted atom must be 3.87 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8Ge14\n_chemical_formula_sum \"Nd8 Ge14\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8Ge14Np\n_chemical_formula_sum \"Nd8 Ge14 Np1\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n Np Np1 1.0 0.4853349309600002 0.051920564510000024 0.058384116119999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "697f32ce-c393-4900-b1a7-f5d65f376afd", "mp_id": "mp-23702", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 14, and the inserted atom must be 4.10 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4H8N4\n_chemical_formula_sum \"Li4 H8 N4\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4H8N4V\n_chemical_formula_sum \"Li4 H8 N4 V1\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n V V1 1.0 0.65675484072 0.29324235032 0.6313252549600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af749e2b-2de7-435d-a485-e9932ccf36e5", "mp_id": "mp-1208464", "action_prompt": "Insert a Cm atom in the line between atoms at indices 12 and 2, and the inserted atom must be 1.28 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb16Mg4Co4\n_chemical_formula_sum \"Tb16 Mg4 Co4\"\n_cell_length_a 9.56896751\n_cell_length_b 9.56904036\n_cell_length_c 9.56899201\n_cell_angle_alpha 59.99933482000001\n_cell_angle_beta 59.99902591000001\n_cell_angle_gamma 59.99920851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.8136101300000003 0.18639076000000002 0.1863941 1.0000\n Tb Tb2 1.0 0.18639001000000002 0.8136104200000001 0.81361227 1.0000\n Tb Tb3 1.0 0.18639093000000004 0.8136106 0.18639002999999993 1.0000\n Tb Tb4 1.0 0.8136105600000001 0.18638948000000014 0.8136086299999997 1.0000\n Tb Tb5 1.0 0.1863938600000001 0.18639001000000022 0.8136097399999996 1.0000\n Tb Tb6 1.0 0.8136123699999999 0.8136096500000003 0.18638961999999992 1.0000\n Tb Tb7 1.0 0.9380852600000001 0.5619130500000004 0.56191336 1.0000\n Tb Tb8 1.0 0.5619169499999997 0.9380836200000007 0.9380801399999996 1.0000\n Tb Tb9 1.0 0.5619167400000001 0.9380830800000002 0.56191891 1.0000\n Tb Tb10 1.0 0.93808523 0.56191368 0.9380865099999999 1.0000\n Tb Tb11 1.0 0.56191462 0.56191588 0.9380839299999997 1.0000\n Tb Tb12 1.0 0.9380809699999998 0.93808542 0.56191678 1.0000\n Tb Tb13 1.0 0.34390730999999997 0.34390589 0.34390784 1.0000\n Tb Tb14 1.0 0.34390645000000014 0.3439045700000002 0.9682802499999996 1.0000\n Tb Tb15 1.0 0.34390681999999995 0.96827635 0.34390725 1.0000\n Tb Tb16 1.0 0.9682803600000001 0.3439043500000002 0.3439065 1.0000\n Mg Mg1 1.0 0.57867679 0.57867462 0.57867655 1.0000\n Mg Mg2 1.0 0.5786853500000001 0.5786843 0.26395342 1.0000\n Mg Mg3 1.0 0.5786826400000002 0.26395838 0.57868368 1.0000\n Mg Mg4 1.0 0.2639558400000001 0.5786822700000002 0.5786849999999997 1.0000\n Co Co1 1.0 0.1405288 0.14053251000000003 0.14052921 1.0000\n Co Co2 1.0 0.14052679 0.14053436000000002 0.57840772 1.0000\n Co Co3 1.0 0.14052756000000008 0.57840944 0.1405323199999999 1.0000\n Co Co4 1.0 0.57840668 0.1405322900000001 0.14052923 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb16Mg4Co4Cm\n_chemical_formula_sum \"Tb16 Mg4 Co4 Cm1\"\n_cell_length_a 9.56896751\n_cell_length_b 9.56904036\n_cell_length_c 9.56899201\n_cell_angle_alpha 59.99933482000001\n_cell_angle_beta 59.99902591000001\n_cell_angle_gamma 59.99920851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.8136101300000003 0.18639076000000002 0.1863941 1.0000\n Tb Tb2 1.0 0.18639001000000002 0.8136104200000001 0.81361227 1.0000\n Tb Tb3 1.0 0.18639093000000004 0.8136106 0.18639002999999993 1.0000\n Tb Tb4 1.0 0.8136105600000001 0.18638948000000014 0.8136086299999997 1.0000\n Tb Tb5 1.0 0.1863938600000001 0.18639001000000022 0.8136097399999996 1.0000\n Tb Tb6 1.0 0.8136123699999999 0.8136096500000003 0.18638961999999992 1.0000\n Tb Tb7 1.0 0.9380852600000001 0.5619130500000004 0.56191336 1.0000\n Tb Tb8 1.0 0.5619169499999997 0.9380836200000007 0.9380801399999996 1.0000\n Tb Tb9 1.0 0.5619167400000001 0.9380830800000002 0.56191891 1.0000\n Tb Tb10 1.0 0.93808523 0.56191368 0.9380865099999999 1.0000\n Tb Tb11 1.0 0.56191462 0.56191588 0.9380839299999997 1.0000\n Tb Tb12 1.0 0.9380809699999998 0.93808542 0.56191678 1.0000\n Tb Tb13 1.0 0.34390730999999997 0.34390589 0.34390784 1.0000\n Tb Tb14 1.0 0.34390645000000014 0.3439045700000002 0.9682802499999996 1.0000\n Tb Tb15 1.0 0.34390681999999995 0.96827635 0.34390725 1.0000\n Tb Tb16 1.0 0.9682803600000001 0.3439043500000002 0.3439065 1.0000\n Mg Mg1 1.0 0.57867679 0.57867462 0.57867655 1.0000\n Mg Mg2 1.0 0.5786853500000001 0.5786843 0.26395342 1.0000\n Mg Mg3 1.0 0.5786826400000002 0.26395838 0.57868368 1.0000\n Mg Mg4 1.0 0.2639558400000001 0.5786822700000002 0.5786849999999997 1.0000\n Co Co1 1.0 0.1405288 0.14053251000000003 0.14052921 1.0000\n Co Co2 1.0 0.14052679 0.14053436000000002 0.57840772 1.0000\n Co Co3 1.0 0.14052756000000008 0.57840944 0.1405323199999999 1.0000\n Co Co4 1.0 0.57840668 0.1405322900000001 0.14052923 1.0000\n Cm Cm1 1.0 0.288776577 0.5083025385 0.28877660650000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6072faa1-16e3-4fa6-bc1e-a6b43209fad8", "mp_id": "mp-1097047", "action_prompt": "Insert a Pb atom in the line between atoms at indices 25 and 32, and the inserted atom must be 0.71 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Cu8B4O20\n_chemical_formula_sum \"Fe4 Cu8 B4 O20\"\n_cell_length_a 3.145458\n_cell_length_b 9.74670169\n_cell_length_c 12.14921419\n_cell_angle_alpha 89.4287378\n_cell_angle_beta 89.53839224\n_cell_angle_gamma 81.59407378\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9386799999999996 0.23504199999999997 0.8833580000000002 1.0000\n Fe Fe2 1.0 0.08399800000000002 0.275922 0.37943500000000013 1.0000\n Fe Fe3 1.0 0.05616199999999996 0.765869 0.11643900000000001 1.0000\n Fe Fe4 1.0 0.009471000000000063 0.9942079999999999 0.5035350000000001 1.0000\n Cu Cu1 1.0 0.9341229999999999 0.725999 0.6187860000000001 1.0000\n Cu Cu2 1.0 0.9963739999999999 0.500789 0.9995190000000003 1.0000\n Cu Cu3 1.0 0.549985 0.509413 0.21998900000000005 1.0000\n Cu Cu4 1.0 0.4851409999999997 0.9950230000000001 0.723258 1.0000\n Cu Cu5 1.0 0.434035 0.489736 0.7771360000000002 1.0000\n Cu Cu6 1.0 0.524675 0.005386 0.278678 1.0000\n Cu Cu7 1.0 0.4986249999999998 0.999925 0.0003770000000000001 1.0000\n Cu Cu8 1.0 0.4931159999999997 0.501755 0.501657 1.0000\n B B1 1.0 0.03779600000000002 0.237004 0.134861 1.0000\n B B2 1.0 0.947104 0.264986 0.634207 1.0000\n B B3 1.0 0.9614689999999998 0.763675 0.863787 1.0000\n B B4 1.0 0.05481899999999995 0.734052 0.3660880000000001 1.0000\n O O1 1.0 0.4898669999999999 0.09983600000000002 0.8568160000000001 1.0000\n O O2 1.0 0.5186 0.400764 0.354713 1.0000\n O O3 1.0 0.507035 0.900626 0.144681 1.0000\n O O4 1.0 0.437242 0.591642 0.644711 1.0000\n O O5 1.0 0.04938599999999999 0.160583 0.039845000000000005 1.0000\n O O6 1.0 0.9283279999999997 0.338866 0.535934 1.0000\n O O7 1.0 0.946936 0.840221 0.960146 1.0000\n O O8 1.0 0.05375699999999999 0.65803 0.46224200000000004 1.0000\n O O9 1.0 0.9600669999999999 0.380708 0.131245 1.0000\n O O10 1.0 0.040175999999999996 0.12206800000000001 0.632519 1.0000\n O O11 1.0 0.045207999999999984 0.619933 0.8694180000000002 1.0000\n O O12 1.0 0.9791399999999999 0.8782179999999999 0.367447 1.0000\n O O13 1.0 0.611544 0.630262 0.08805200000000003 1.0000\n O O14 1.0 0.5504159999999998 0.898577 0.577328 1.0000\n O O15 1.0 0.3877839999999998 0.370658 0.9125110000000001 1.0000\n O O16 1.0 0.49226199999999987 0.10917200000000002 0.422254 1.0000\n O O17 1.0 0.12252499999999998 0.669411 0.265673 1.0000\n O O18 1.0 0.900904 0.828017 0.762858 1.0000\n O O19 1.0 0.8772809999999999 0.330851 0.733609 1.0000\n O O20 1.0 0.095969 0.17277 0.23688700000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Cu8B4O20Pb\n_chemical_formula_sum \"Fe4 Cu8 B4 O20 Pb1\"\n_cell_length_a 3.145458\n_cell_length_b 9.74670169\n_cell_length_c 12.14921419\n_cell_angle_alpha 89.4287378\n_cell_angle_beta 89.53839224\n_cell_angle_gamma 81.59407378\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9386799999999996 0.23504199999999997 0.8833580000000002 1.0000\n Fe Fe2 1.0 0.08399800000000002 0.275922 0.37943500000000013 1.0000\n Fe Fe3 1.0 0.05616199999999996 0.765869 0.11643900000000001 1.0000\n Fe Fe4 1.0 0.009471000000000063 0.9942079999999999 0.5035350000000001 1.0000\n Cu Cu1 1.0 0.9341229999999999 0.725999 0.6187860000000001 1.0000\n Cu Cu2 1.0 0.9963739999999999 0.500789 0.9995190000000003 1.0000\n Cu Cu3 1.0 0.549985 0.509413 0.21998900000000005 1.0000\n Cu Cu4 1.0 0.4851409999999997 0.9950230000000001 0.723258 1.0000\n Cu Cu5 1.0 0.434035 0.489736 0.7771360000000002 1.0000\n Cu Cu6 1.0 0.524675 0.005386 0.278678 1.0000\n Cu Cu7 1.0 0.4986249999999998 0.999925 0.0003770000000000001 1.0000\n Cu Cu8 1.0 0.4931159999999997 0.501755 0.501657 1.0000\n B B1 1.0 0.03779600000000002 0.237004 0.134861 1.0000\n B B2 1.0 0.947104 0.264986 0.634207 1.0000\n B B3 1.0 0.9614689999999998 0.763675 0.863787 1.0000\n B B4 1.0 0.05481899999999995 0.734052 0.3660880000000001 1.0000\n O O1 1.0 0.4898669999999999 0.09983600000000002 0.8568160000000001 1.0000\n O O2 1.0 0.5186 0.400764 0.354713 1.0000\n O O3 1.0 0.507035 0.900626 0.144681 1.0000\n O O4 1.0 0.437242 0.591642 0.644711 1.0000\n O O5 1.0 0.04938599999999999 0.160583 0.039845000000000005 1.0000\n O O6 1.0 0.9283279999999997 0.338866 0.535934 1.0000\n O O7 1.0 0.946936 0.840221 0.960146 1.0000\n O O8 1.0 0.05375699999999999 0.65803 0.46224200000000004 1.0000\n O O9 1.0 0.9600669999999999 0.380708 0.131245 1.0000\n O O10 1.0 0.040175999999999996 0.12206800000000001 0.632519 1.0000\n O O11 1.0 0.045207999999999984 0.619933 0.8694180000000002 1.0000\n O O12 1.0 0.9791399999999999 0.8782179999999999 0.367447 1.0000\n O O13 1.0 0.611544 0.630262 0.08805200000000003 1.0000\n O O14 1.0 0.5504159999999998 0.898577 0.577328 1.0000\n O O15 1.0 0.3877839999999998 0.370658 0.9125110000000001 1.0000\n O O16 1.0 0.49226199999999987 0.10917200000000002 0.422254 1.0000\n O O17 1.0 0.12252499999999998 0.669411 0.265673 1.0000\n O O18 1.0 0.900904 0.828017 0.762858 1.0000\n O O19 1.0 0.8772809999999999 0.330851 0.733609 1.0000\n O O20 1.0 0.095969 0.17277 0.23688700000000001 1.0000\n Pb Pb1 1.0 0.04857559799999998 0.177896986 0.595100708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e97f833d-1ed3-4348-b417-065b36704b1f", "mp_id": "mp-1516503", "action_prompt": "Insert a Ce atom in the line between atoms at indices 7 and 6, and the inserted atom must be 3.02 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural KHfNbInO6\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n", "output": "data_image0\n_chemical_formula_structural KHfNbInO6Ce\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6 Ce1\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n Ce Ce1 1.0 0.6225648616399999 0.3774351383599998 0.62256486164 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfe7d7ab-18ca-484b-8929-c0e2ba604d6c", "mp_id": "mp-26956", "action_prompt": "Insert a Th atom in the line between atoms at indices 49 and 32, and the inserted atom must be 2.64 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P16O48\n_chemical_formula_sum \"V4 P16 O48\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P16O48Th\n_chemical_formula_sum \"V4 P16 O48 Th1\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n Th Th1 1.0 0.48309312600000004 0.10144486000000001 0.42300689 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96d89ad4-ff19-4487-982b-ca42e4717bec", "mp_id": "mp-1245617", "action_prompt": "Insert a Lu atom in the line between atoms at indices 11 and 2, and the inserted atom must be 6.11 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Cr4N8\n_chemical_formula_sum \"Sr8 Cr4 N8\"\n_cell_length_a 6.32990167\n_cell_length_b 11.49833427\n_cell_length_c 12.449538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 24.734643490000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.447071 0.8558690000000001 1.0000\n Sr Sr2 1.0 0.0 0.552929 0.14413100000000004 1.0000\n Sr Sr3 1.0 5.2618022325068274e-17 0.052929000000000004 0.355869 1.0000\n Sr Sr4 1.0 0.0 0.9470710000000001 0.644131 1.0000\n Sr Sr5 1.0 0.0 0.145512 0.930791 1.0000\n Sr Sr6 1.0 0.0 0.854488 0.069209 1.0000\n Sr Sr7 1.0 0.0 0.354488 0.430791 1.0000\n Sr Sr8 1.0 0.0 0.645512 0.569209 1.0000\n Cr Cr1 1.0 7.015736310009104e-17 0.26168500000000006 0.67287 1.0000\n Cr Cr2 1.0 0.0 0.738315 0.32713000000000003 1.0000\n Cr Cr3 1.0 0.0 0.238315 0.17287 1.0000\n Cr Cr4 1.0 0.0 0.761685 0.8271300000000001 1.0000\n N N1 1.0 0.0 0.407991 0.639886 1.0000\n N N2 1.0 0.0 0.592009 0.360114 1.0000\n N N3 1.0 7.015736310009104e-17 0.09200900000000001 0.139886 1.0000\n N N4 1.0 0.0 0.907991 0.860114 1.0000\n N N5 1.0 0.0 0.162753 0.569457 1.0000\n N N6 1.0 0.0 0.837247 0.430543 1.0000\n N N7 1.0 0.0 0.337247 0.069457 1.0000\n N N8 1.0 0.0 0.662753 0.930543 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Cr4N8Lu\n_chemical_formula_sum \"Sr8 Cr4 N8 Lu1\"\n_cell_length_a 6.32990167\n_cell_length_b 11.49833427\n_cell_length_c 12.449538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 24.734643490000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.447071 0.8558690000000001 1.0000\n Sr Sr2 1.0 0.0 0.552929 0.14413100000000004 1.0000\n Sr Sr3 1.0 5.2618022325068274e-17 0.052929000000000004 0.355869 1.0000\n Sr Sr4 1.0 0.0 0.9470710000000001 0.644131 1.0000\n Sr Sr5 1.0 0.0 0.145512 0.930791 1.0000\n Sr Sr6 1.0 0.0 0.854488 0.069209 1.0000\n Sr Sr7 1.0 0.0 0.354488 0.430791 1.0000\n Sr Sr8 1.0 0.0 0.645512 0.569209 1.0000\n Cr Cr1 1.0 7.015736310009104e-17 0.26168500000000006 0.67287 1.0000\n Cr Cr2 1.0 0.0 0.738315 0.32713000000000003 1.0000\n Cr Cr3 1.0 0.0 0.238315 0.17287 1.0000\n Cr Cr4 1.0 0.0 0.761685 0.8271300000000001 1.0000\n N N1 1.0 0.0 0.407991 0.639886 1.0000\n N N2 1.0 0.0 0.592009 0.360114 1.0000\n N N3 1.0 7.015736310009104e-17 0.09200900000000001 0.139886 1.0000\n N N4 1.0 0.0 0.907991 0.860114 1.0000\n N N5 1.0 0.0 0.162753 0.569457 1.0000\n N N6 1.0 0.0 0.837247 0.430543 1.0000\n N N7 1.0 0.0 0.337247 0.069457 1.0000\n N N8 1.0 0.0 0.662753 0.930543 1.0000\n Lu Lu1 1.0 7.015736310009104e-17 0.33076135199999995 0.540603312 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3129801-4e10-4c82-bb5b-cdb0de230eaf", "mp_id": "mp-1105068", "action_prompt": "Insert a Pu atom in the line between atoms at indices 5 and 0, and the inserted atom must be 0.75 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O7Pu\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7 Pu1\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Pu Pu1 1.0 0.5231598450000002 0.839191585 0.26662164499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "013cc9cc-4f8b-40e8-8cde-d0668e4af2d6", "mp_id": "mp-2229983", "action_prompt": "Insert a Ne atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.80 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgGe4Bi2O12\n_chemical_formula_sum \"Mg1 Ge4 Bi2 O12\"\n_cell_length_a 5.65643612\n_cell_length_b 7.5984859600000005\n_cell_length_c 7.59848734\n_cell_angle_alpha 83.18987735\n_cell_angle_beta 76.8823644\n_cell_angle_gamma 76.88235691\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7499999999999999 0.584381 0.4156190000000002 1.0000\n Ge Ge1 1.0 0.7227869999999997 0.3613120000000001 0.18344100000000008 1.0000\n Ge Ge2 1.0 0.777213 0.816559 0.638688 1.0000\n Ge Ge3 1.0 0.2639999999999997 0.6396620000000003 0.8089420000000004 1.0000\n Ge Ge4 1.0 0.23599999999999988 0.19105799999999998 0.36033800000000016 1.0000\n Bi Bi1 1.0 0.7499999999999999 0.9032850000000002 0.09671500000000002 1.0000\n Bi Bi2 1.0 0.24999999999999992 0.145878 0.8541220000000004 1.0000\n O O1 1.0 0.4521729999999998 0.335719 0.3480900000000002 1.0000\n O O2 1.0 0.04782699999999985 0.6519100000000003 0.6642810000000003 1.0000\n O O3 1.0 0.5630039999999997 0.6554200000000003 0.661934 1.0000\n O O4 1.0 0.9369959999999995 0.338066 0.34458000000000016 1.0000\n O O5 1.0 0.20390299999999997 0.084253 0.5764530000000001 1.0000\n O O6 1.0 0.2960969999999997 0.423548 0.9157470000000003 1.0000\n O O7 1.0 0.8102669999999994 0.8405330000000001 0.4011700000000002 1.0000\n O O8 1.0 0.6897329999999997 0.5988310000000003 0.159467 1.0000\n O O9 1.0 0.835693 0.19801500000000002 0.02594800000000001 1.0000\n O O10 1.0 0.6643069999999998 0.974052 0.8019850000000001 1.0000\n O O11 1.0 0.1628589999999999 0.833047 0.9366380000000002 1.0000\n O O12 1.0 0.337141 0.063362 0.16695300000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgGe4Bi2O12Ne\n_chemical_formula_sum \"Mg1 Ge4 Bi2 O12 Ne1\"\n_cell_length_a 5.65643612\n_cell_length_b 7.5984859600000005\n_cell_length_c 7.59848734\n_cell_angle_alpha 83.18987735\n_cell_angle_beta 76.8823644\n_cell_angle_gamma 76.88235691\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7499999999999999 0.584381 0.4156190000000002 1.0000\n Ge Ge1 1.0 0.7227869999999997 0.3613120000000001 0.18344100000000008 1.0000\n Ge Ge2 1.0 0.777213 0.816559 0.638688 1.0000\n Ge Ge3 1.0 0.2639999999999997 0.6396620000000003 0.8089420000000004 1.0000\n Ge Ge4 1.0 0.23599999999999988 0.19105799999999998 0.36033800000000016 1.0000\n Bi Bi1 1.0 0.7499999999999999 0.9032850000000002 0.09671500000000002 1.0000\n Bi Bi2 1.0 0.24999999999999992 0.145878 0.8541220000000004 1.0000\n O O1 1.0 0.4521729999999998 0.335719 0.3480900000000002 1.0000\n O O2 1.0 0.04782699999999985 0.6519100000000003 0.6642810000000003 1.0000\n O O3 1.0 0.5630039999999997 0.6554200000000003 0.661934 1.0000\n O O4 1.0 0.9369959999999995 0.338066 0.34458000000000016 1.0000\n O O5 1.0 0.20390299999999997 0.084253 0.5764530000000001 1.0000\n O O6 1.0 0.2960969999999997 0.423548 0.9157470000000003 1.0000\n O O7 1.0 0.8102669999999994 0.8405330000000001 0.4011700000000002 1.0000\n O O8 1.0 0.6897329999999997 0.5988310000000003 0.159467 1.0000\n O O9 1.0 0.835693 0.19801500000000002 0.02594800000000001 1.0000\n O O10 1.0 0.6643069999999998 0.974052 0.8019850000000001 1.0000\n O O11 1.0 0.1628589999999999 0.833047 0.9366380000000002 1.0000\n O O12 1.0 0.337141 0.063362 0.16695300000000007 1.0000\n Ne Ne1 1.0 0.8438425109999997 0.617027419 0.5160449640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6120278-7e05-45bc-ad3d-c38046f2cdb0", "mp_id": "mp-1320208", "action_prompt": "Insert a Li atom in the line between atoms at indices 3 and 8, and the inserted atom must be 2.79 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Y2Cr6O14\n_chemical_formula_sum \"Ba4 Y2 Cr6 O14\"\n_cell_length_a 5.62234459\n_cell_length_b 12.448562939999999\n_cell_length_c 5.6223467\n_cell_angle_alpha 102.69537061\n_cell_angle_beta 91.54529385000001\n_cell_angle_gamma 102.69469371999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.40987599999999996 0.819758 0.9098750000000001 1.0000\n Ba Ba2 1.0 0.9098669999999999 0.819767 0.409864 1.0000\n Ba Ba3 1.0 0.09025799999999999 0.18053300000000003 0.590285 1.0000\n Ba Ba4 1.0 0.590276 0.180543 0.090294 1.0000\n Y Y1 1.0 0.2500369999999999 0.500064 0.7500409999999998 1.0000\n Y Y2 1.0 0.750047 0.500067 0.250044 1.0000\n Cr Cr1 1.0 0.500574 0.0010969999999999938 0.500562 1.0000\n Cr Cr2 1.0 0.8237239999999999 0.647413 0.82365 1.0000\n Cr Cr3 1.0 0.327806 0.655572 0.327777 1.0000\n Cr Cr4 1.0 0.9996129999999998 0.999311 0.999664 1.0000\n Cr Cr5 1.0 0.6721779999999998 0.344382 0.672192 1.0000\n Cr Cr6 1.0 0.17649999999999993 0.353014 0.176496 1.0000\n O O1 1.0 0.7477829999999998 0.999881 0.252047 1.0000\n O O2 1.0 0.25202600000000003 0.999873 0.747774 1.0000\n O O3 1.0 0.064399 0.620057 0.064381 1.0000\n O O4 1.0 0.555714 0.620064 0.55569 1.0000\n O O5 1.0 0.935641 0.379847 0.935643 1.0000\n O O6 1.0 0.4442249999999999 0.37985700000000006 0.444225 1.0000\n O O7 1.0 0.06537 0.621966 0.556611 1.0000\n O O8 1.0 0.556625 0.621966 0.06535 1.0000\n O O9 1.0 0.9345929999999999 0.3779450000000001 0.44336800000000004 1.0000\n O O10 1.0 0.44336700000000007 0.377943 0.934614 1.0000\n O O11 1.0 0.41152499999999975 0.8228829999999999 0.4115329999999999 1.0000\n O O12 1.0 0.9140579999999997 0.8280649999999999 0.914066 1.0000\n O O13 1.0 0.085292 0.170684 0.085316 1.0000\n O O14 1.0 0.5886269999999999 0.177451 0.588638 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Y2Cr6O14Li\n_chemical_formula_sum \"Ba4 Y2 Cr6 O14 Li1\"\n_cell_length_a 5.62234459\n_cell_length_b 12.448562939999999\n_cell_length_c 5.6223467\n_cell_angle_alpha 102.69537061\n_cell_angle_beta 91.54529385000001\n_cell_angle_gamma 102.69469371999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.40987599999999996 0.819758 0.9098750000000001 1.0000\n Ba Ba2 1.0 0.9098669999999999 0.819767 0.409864 1.0000\n Ba Ba3 1.0 0.09025799999999999 0.18053300000000003 0.590285 1.0000\n Ba Ba4 1.0 0.590276 0.180543 0.090294 1.0000\n Y Y1 1.0 0.2500369999999999 0.500064 0.7500409999999998 1.0000\n Y Y2 1.0 0.750047 0.500067 0.250044 1.0000\n Cr Cr1 1.0 0.500574 0.0010969999999999938 0.500562 1.0000\n Cr Cr2 1.0 0.8237239999999999 0.647413 0.82365 1.0000\n Cr Cr3 1.0 0.327806 0.655572 0.327777 1.0000\n Cr Cr4 1.0 0.9996129999999998 0.999311 0.999664 1.0000\n Cr Cr5 1.0 0.6721779999999998 0.344382 0.672192 1.0000\n Cr Cr6 1.0 0.17649999999999993 0.353014 0.176496 1.0000\n O O1 1.0 0.7477829999999998 0.999881 0.252047 1.0000\n O O2 1.0 0.25202600000000003 0.999873 0.747774 1.0000\n O O3 1.0 0.064399 0.620057 0.064381 1.0000\n O O4 1.0 0.555714 0.620064 0.55569 1.0000\n O O5 1.0 0.935641 0.379847 0.935643 1.0000\n O O6 1.0 0.4442249999999999 0.37985700000000006 0.444225 1.0000\n O O7 1.0 0.06537 0.621966 0.556611 1.0000\n O O8 1.0 0.556625 0.621966 0.06535 1.0000\n O O9 1.0 0.9345929999999999 0.3779450000000001 0.44336800000000004 1.0000\n O O10 1.0 0.44336700000000007 0.377943 0.934614 1.0000\n O O11 1.0 0.41152499999999975 0.8228829999999999 0.4115329999999999 1.0000\n O O12 1.0 0.9140579999999997 0.8280649999999999 0.914066 1.0000\n O O13 1.0 0.085292 0.170684 0.085316 1.0000\n O O14 1.0 0.5886269999999999 0.177451 0.588638 1.0000\n Li Li1 1.0 0.4737393199999999 0.39145587600000004 0.19573645199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f90e9c0-df99-47bd-b559-a0aba293d938", "mp_id": "mp-531064", "action_prompt": "Insert a Ru atom in the line between atoms at indices 19 and 59, and the inserted atom must be 2.84 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo24Br56\n_chemical_formula_sum \"K8 Mo24 Br56\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo24Br56Ru\n_chemical_formula_sum \"K8 Mo24 Br56 Ru1\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n Ru Ru1 1.0 0.467357112 0.833237482 0.46369350800000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b744e8b2-7a83-4d87-aaf8-72f157be4602", "mp_id": "mp-3380", "action_prompt": "Insert a Re atom in the line between atoms at indices 0 and 10, and the inserted atom must be 2.40 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Rh4C8\n_chemical_formula_sum \"La4 Rh4 C8\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Rh4C8Re\n_chemical_formula_sum \"La4 Rh4 C8 Re1\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n Re Re1 1.0 0.4299935000000001 0.44315848 0.34251304 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51e2ede9-368e-4425-bc36-a68c5ba67fab", "mp_id": "mp-1172905", "action_prompt": "Insert a Sg atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.68 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag3Bi3S6\n_chemical_formula_sum \"Ag3 Bi3 S6\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag3Bi3S6Sg\n_chemical_formula_sum \"Ag3 Bi3 S6 Sg1\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n Sg Sg1 1.0 0.6666670000000002 0.33333300000000005 0.674414796 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "840fdf0e-27e0-49f6-bf84-c783bb2f3fad", "mp_id": "mp-1211239", "action_prompt": "Insert a Cm atom in the line between atoms at indices 31 and 3, and the inserted atom must be 2.96 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4S6O40\n_chemical_formula_sum \"Nd4 S6 O40\"\n_cell_length_a 6.92283015\n_cell_length_b 6.92283015\n_cell_length_c 20.06569612\n_cell_angle_alpha 81.47478249\n_cell_angle_beta 81.47478249\n_cell_angle_gamma 60.71262649000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.819471 0.842821 0.392025 1.0000\n Nd Nd2 1.0 0.18052900000000008 0.157179 0.607975 1.0000\n Nd Nd3 1.0 0.15717900000000007 0.180529 0.10797499999999999 1.0000\n Nd Nd4 1.0 0.8428210000000003 0.819471 0.892025 1.0000\n S S1 1.0 0.7747530000000001 0.8071950000000001 0.07935 1.0000\n S S2 1.0 0.225247 0.192805 0.92065 1.0000\n S S3 1.0 0.192805 0.225247 0.4206500000000001 1.0000\n S S4 1.0 0.8071949999999999 0.7747530000000001 0.57935 1.0000\n S S5 1.0 0.740185 0.259815 0.25 1.0000\n S S6 1.0 0.259815 0.740185 0.75 1.0000\n O O1 1.0 0.35027699999999995 0.279461 0.18131 1.0000\n O O2 1.0 0.649723 0.720539 0.8186900000000001 1.0000\n O O3 1.0 0.720539 0.649723 0.31869 1.0000\n O O4 1.0 0.2794609999999999 0.350277 0.68131 1.0000\n O O5 1.0 0.37537 0.373689 0.079075 1.0000\n O O6 1.0 0.6246300000000004 0.6263110000000002 0.920925 1.0000\n O O7 1.0 0.626311 0.62463 0.420925 1.0000\n O O8 1.0 0.373689 0.37537 0.579075 1.0000\n O O9 1.0 0.5330819999999998 0.8896530000000001 0.09568 1.0000\n O O10 1.0 0.46691799999999994 0.110347 0.90432 1.0000\n O O11 1.0 0.11034699999999999 0.466918 0.40432 1.0000\n O O12 1.0 0.8896530000000005 0.5330819999999998 0.59568 1.0000\n O O13 1.0 0.8241700000000001 0.865091 0.006849999999999999 1.0000\n O O14 1.0 0.17583 0.134909 0.99315 1.0000\n O O15 1.0 0.13490900000000003 0.17583 0.4931499999999999 1.0000\n O O16 1.0 0.865091 0.82417 0.50685 1.0000\n O O17 1.0 0.587416 0.370461 0.193462 1.0000\n O O18 1.0 0.41258399999999995 0.629539 0.806538 1.0000\n O O19 1.0 0.6295389999999998 0.412584 0.306538 1.0000\n O O20 1.0 0.370461 0.587416 0.693462 1.0000\n O O21 1.0 0.8464569999999999 0.915376 0.12329299999999999 1.0000\n O O22 1.0 0.15354299999999999 0.08462400000000003 0.876707 1.0000\n O O23 1.0 0.08462400000000005 0.15354300000000004 0.376707 1.0000\n O O24 1.0 0.915376 0.8464569999999999 0.623293 1.0000\n O O25 1.0 0.43549099999999996 0.10541800000000001 0.405288 1.0000\n O O26 1.0 0.564509 0.8945820000000001 0.594712 1.0000\n O O27 1.0 0.894582 0.564509 0.094712 1.0000\n O O28 1.0 0.10541800000000008 0.435491 0.9052879999999999 1.0000\n O O29 1.0 0.18313199999999996 0.806899 0.148487 1.0000\n O O30 1.0 0.816868 0.19310099999999997 0.8515130000000001 1.0000\n O O31 1.0 0.19310099999999997 0.8168680000000001 0.351513 1.0000\n O O32 1.0 0.806899 0.18313200000000004 0.648487 1.0000\n O O33 1.0 0.719575 0.296786 0.415004 1.0000\n O O34 1.0 0.280425 0.703214 0.584996 1.0000\n O O35 1.0 0.703214 0.280425 0.084996 1.0000\n O O36 1.0 0.296786 0.719575 0.915004 1.0000\n O O37 1.0 0.760207 0.041812 0.277982 1.0000\n O O38 1.0 0.23979299999999995 0.958188 0.722018 1.0000\n O O39 1.0 0.958188 0.23979300000000003 0.22201800000000002 1.0000\n O O40 1.0 0.041812000000000044 0.760207 0.777982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4S6O40Cm\n_chemical_formula_sum \"Nd4 S6 O40 Cm1\"\n_cell_length_a 6.92283015\n_cell_length_b 6.92283015\n_cell_length_c 20.06569612\n_cell_angle_alpha 81.47478249\n_cell_angle_beta 81.47478249\n_cell_angle_gamma 60.71262649000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.819471 0.842821 0.392025 1.0000\n Nd Nd2 1.0 0.18052900000000008 0.157179 0.607975 1.0000\n Nd Nd3 1.0 0.15717900000000007 0.180529 0.10797499999999999 1.0000\n Nd Nd4 1.0 0.8428210000000003 0.819471 0.892025 1.0000\n S S1 1.0 0.7747530000000001 0.8071950000000001 0.07935 1.0000\n S S2 1.0 0.225247 0.192805 0.92065 1.0000\n S S3 1.0 0.192805 0.225247 0.4206500000000001 1.0000\n S S4 1.0 0.8071949999999999 0.7747530000000001 0.57935 1.0000\n S S5 1.0 0.740185 0.259815 0.25 1.0000\n S S6 1.0 0.259815 0.740185 0.75 1.0000\n O O1 1.0 0.35027699999999995 0.279461 0.18131 1.0000\n O O2 1.0 0.649723 0.720539 0.8186900000000001 1.0000\n O O3 1.0 0.720539 0.649723 0.31869 1.0000\n O O4 1.0 0.2794609999999999 0.350277 0.68131 1.0000\n O O5 1.0 0.37537 0.373689 0.079075 1.0000\n O O6 1.0 0.6246300000000004 0.6263110000000002 0.920925 1.0000\n O O7 1.0 0.626311 0.62463 0.420925 1.0000\n O O8 1.0 0.373689 0.37537 0.579075 1.0000\n O O9 1.0 0.5330819999999998 0.8896530000000001 0.09568 1.0000\n O O10 1.0 0.46691799999999994 0.110347 0.90432 1.0000\n O O11 1.0 0.11034699999999999 0.466918 0.40432 1.0000\n O O12 1.0 0.8896530000000005 0.5330819999999998 0.59568 1.0000\n O O13 1.0 0.8241700000000001 0.865091 0.006849999999999999 1.0000\n O O14 1.0 0.17583 0.134909 0.99315 1.0000\n O O15 1.0 0.13490900000000003 0.17583 0.4931499999999999 1.0000\n O O16 1.0 0.865091 0.82417 0.50685 1.0000\n O O17 1.0 0.587416 0.370461 0.193462 1.0000\n O O18 1.0 0.41258399999999995 0.629539 0.806538 1.0000\n O O19 1.0 0.6295389999999998 0.412584 0.306538 1.0000\n O O20 1.0 0.370461 0.587416 0.693462 1.0000\n O O21 1.0 0.8464569999999999 0.915376 0.12329299999999999 1.0000\n O O22 1.0 0.15354299999999999 0.08462400000000003 0.876707 1.0000\n O O23 1.0 0.08462400000000005 0.15354300000000004 0.376707 1.0000\n O O24 1.0 0.915376 0.8464569999999999 0.623293 1.0000\n O O25 1.0 0.43549099999999996 0.10541800000000001 0.405288 1.0000\n O O26 1.0 0.564509 0.8945820000000001 0.594712 1.0000\n O O27 1.0 0.894582 0.564509 0.094712 1.0000\n O O28 1.0 0.10541800000000008 0.435491 0.9052879999999999 1.0000\n O O29 1.0 0.18313199999999996 0.806899 0.148487 1.0000\n O O30 1.0 0.816868 0.19310099999999997 0.8515130000000001 1.0000\n O O31 1.0 0.19310099999999997 0.8168680000000001 0.351513 1.0000\n O O32 1.0 0.806899 0.18313200000000004 0.648487 1.0000\n O O33 1.0 0.719575 0.296786 0.415004 1.0000\n O O34 1.0 0.280425 0.703214 0.584996 1.0000\n O O35 1.0 0.703214 0.280425 0.084996 1.0000\n O O36 1.0 0.296786 0.719575 0.915004 1.0000\n O O37 1.0 0.760207 0.041812 0.277982 1.0000\n O O38 1.0 0.23979299999999995 0.958188 0.722018 1.0000\n O O39 1.0 0.958188 0.23979300000000003 0.22201800000000002 1.0000\n O O40 1.0 0.041812000000000044 0.760207 0.777982 1.0000\n Cm Cm1 1.0 0.3920331880000001 0.338881062 0.882007028 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6144203e-0eed-4dcc-82bf-f66a795eb88d", "mp_id": "mp-1218449", "action_prompt": "Insert a Cf atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12Cf\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12 Cf1\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n Cf Cf1 1.0 0.9553574859999999 0.5920412839999999 0.5164736099999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93cc9164-42b7-449c-9f9c-7cdab4970916", "mp_id": "mp-557626", "action_prompt": "Insert a Kr atom in the line between atoms at indices 17 and 12, and the inserted atom must be 1.10 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd8Ti4O20\n_chemical_formula_sum \"Gd8 Ti4 O20\"\n_cell_length_a 3.7458484\n_cell_length_b 10.49807509\n_cell_length_c 11.34388027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.75 0.36341019 0.44339832 1.0000\n Gd Gd2 1.0 0.25 0.63658981 0.55660168 1.0000\n Gd Gd3 1.0 0.75 0.88837588 0.72221203 1.0000\n Gd Gd4 1.0 0.75 0.3883758799999999 0.77778797 1.0000\n Gd Gd5 1.0 0.25 0.11162412 0.27778797 1.0000\n Gd Gd6 1.0 0.25 0.61162412 0.22221203 1.0000\n Gd Gd7 1.0 0.75 0.8634101899999999 0.05660168000000001 1.0000\n Gd Gd8 1.0 0.25 0.13658981 0.94339832 1.0000\n Ti Ti1 1.0 0.25 0.17711957 0.62060251 1.0000\n Ti Ti2 1.0 0.75 0.32288043 0.12060251000000001 1.0000\n Ti Ti3 1.0 0.75 0.8228804299999999 0.37939749 1.0000\n Ti Ti4 1.0 0.25 0.67711957 0.87939749 1.0000\n O O1 1.0 0.75 0.23998892999999996 0.27005159 1.0000\n O O2 1.0 0.25 0.26001107 0.77005159 1.0000\n O O3 1.0 0.25 0.22416038999999996 0.45906189 1.0000\n O O4 1.0 0.75 0.0067735 0.8955491699999999 1.0000\n O O5 1.0 0.75 0.98832585 0.34438761 1.0000\n O O6 1.0 0.25 0.4932265 0.39554917 1.0000\n O O7 1.0 0.75 0.5067735 0.60445083 1.0000\n O O8 1.0 0.75 0.7758396099999999 0.54093811 1.0000\n O O9 1.0 0.25 0.76492328 0.38209786 1.0000\n O O10 1.0 0.75 0.73507672 0.8820978600000001 1.0000\n O O11 1.0 0.75 0.27583961 0.95906189 1.0000\n O O12 1.0 0.75 0.48832584999999995 0.15561239 1.0000\n O O13 1.0 0.25 0.26492328 0.11790214000000002 1.0000\n O O14 1.0 0.25 0.01167415 0.65561239 1.0000\n O O15 1.0 0.75 0.23507672 0.61790214 1.0000\n O O16 1.0 0.25 0.9932265 0.10445083 1.0000\n O O17 1.0 0.75 0.7399889299999999 0.22994841 1.0000\n O O18 1.0 0.25 0.7241603899999999 0.04093811 1.0000\n O O19 1.0 0.25 0.5116741499999999 0.84438761 1.0000\n O O20 1.0 0.25 0.76001107 0.72994841 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd8Ti4O20Kr\n_chemical_formula_sum \"Gd8 Ti4 O20 Kr1\"\n_cell_length_a 3.7458484\n_cell_length_b 10.49807509\n_cell_length_c 11.34388027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.75 0.36341019 0.44339832 1.0000\n Gd Gd2 1.0 0.25 0.63658981 0.55660168 1.0000\n Gd Gd3 1.0 0.75 0.88837588 0.72221203 1.0000\n Gd Gd4 1.0 0.75 0.3883758799999999 0.77778797 1.0000\n Gd Gd5 1.0 0.25 0.11162412 0.27778797 1.0000\n Gd Gd6 1.0 0.25 0.61162412 0.22221203 1.0000\n Gd Gd7 1.0 0.75 0.8634101899999999 0.05660168000000001 1.0000\n Gd Gd8 1.0 0.25 0.13658981 0.94339832 1.0000\n Ti Ti1 1.0 0.25 0.17711957 0.62060251 1.0000\n Ti Ti2 1.0 0.75 0.32288043 0.12060251000000001 1.0000\n Ti Ti3 1.0 0.75 0.8228804299999999 0.37939749 1.0000\n Ti Ti4 1.0 0.25 0.67711957 0.87939749 1.0000\n O O1 1.0 0.75 0.23998892999999996 0.27005159 1.0000\n O O2 1.0 0.25 0.26001107 0.77005159 1.0000\n O O3 1.0 0.25 0.22416038999999996 0.45906189 1.0000\n O O4 1.0 0.75 0.0067735 0.8955491699999999 1.0000\n O O5 1.0 0.75 0.98832585 0.34438761 1.0000\n O O6 1.0 0.25 0.4932265 0.39554917 1.0000\n O O7 1.0 0.75 0.5067735 0.60445083 1.0000\n O O8 1.0 0.75 0.7758396099999999 0.54093811 1.0000\n O O9 1.0 0.25 0.76492328 0.38209786 1.0000\n O O10 1.0 0.75 0.73507672 0.8820978600000001 1.0000\n O O11 1.0 0.75 0.27583961 0.95906189 1.0000\n O O12 1.0 0.75 0.48832584999999995 0.15561239 1.0000\n O O13 1.0 0.25 0.26492328 0.11790214000000002 1.0000\n O O14 1.0 0.25 0.01167415 0.65561239 1.0000\n O O15 1.0 0.75 0.23507672 0.61790214 1.0000\n O O16 1.0 0.25 0.9932265 0.10445083 1.0000\n O O17 1.0 0.75 0.7399889299999999 0.22994841 1.0000\n O O18 1.0 0.25 0.7241603899999999 0.04093811 1.0000\n O O19 1.0 0.25 0.5116741499999999 0.84438761 1.0000\n O O20 1.0 0.25 0.76001107 0.72994841 1.0000\n Kr Kr1 1.0 0.40549999999999997 0.41446961572999996 0.35651942262 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3489390-e5f7-4440-894e-d2b216cd1559", "mp_id": "mp-1218759", "action_prompt": "Insert a Pr atom in the line between atoms at indices 4 and 5, and the inserted atom must be 2.18 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2NdTlCu2O7\n_chemical_formula_sum \"Sr2 Nd1 Tl1 Cu2 O7\"\n_cell_length_a 3.859695\n_cell_length_b 3.873027\n_cell_length_c 12.314699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.490135 0.7954520000000003 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.490135 0.204548 1.0000\n Nd Nd1 1.0 0.4999999999999998 0.49931899999999985 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.9263859999999997 0.0 1.0000\n Cu Cu1 1.0 0.0 0.9982409999999997 0.643997 1.0000\n Cu Cu2 1.0 0.0 0.9982409999999997 0.35600300000000007 1.0000\n O O1 1.0 0.4999999999999998 0.9990429999999997 0.62643 1.0000\n O O2 1.0 0.0 0.49833199999999983 0.626869 1.0000\n O O3 1.0 0.4999999999999998 0.9990429999999997 0.37357 1.0000\n O O4 1.0 0.0 0.49833199999999983 0.373131 1.0000\n O O5 1.0 0.0 0.9971389999999997 0.828307 1.0000\n O O6 1.0 0.0 0.9971389999999997 0.171693 1.0000\n O O7 1.0 0.4999999999999998 0.539515 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2NdTlCu2O7Pr\n_chemical_formula_sum \"Sr2 Nd1 Tl1 Cu2 O7 Pr1\"\n_cell_length_a 3.859695\n_cell_length_b 3.873027\n_cell_length_c 12.314699\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.490135 0.7954520000000003 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.490135 0.204548 1.0000\n Nd Nd1 1.0 0.4999999999999998 0.49931899999999985 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.9263859999999997 0.0 1.0000\n Cu Cu1 1.0 0.0 0.9982409999999997 0.643997 1.0000\n Cu Cu2 1.0 0.0 0.9982409999999997 0.35600300000000007 1.0000\n O O1 1.0 0.4999999999999998 0.9990429999999997 0.62643 1.0000\n O O2 1.0 0.0 0.49833199999999983 0.626869 1.0000\n O O3 1.0 0.4999999999999998 0.9990429999999997 0.37357 1.0000\n O O4 1.0 0.0 0.49833199999999983 0.373131 1.0000\n O O5 1.0 0.0 0.9971389999999997 0.828307 1.0000\n O O6 1.0 0.0 0.9971389999999997 0.171693 1.0000\n O O7 1.0 0.4999999999999998 0.539515 0.0 1.0000\n Pr Pr1 1.0 0.0 0.9982409999999997 0.46688069000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea5cc5c5-c463-4633-a741-d972e468efb0", "mp_id": "mp-1213447", "action_prompt": "Insert a K atom in the line between atoms at indices 9 and 27, and the inserted atom must be 8.30 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KBaNaCaTi4Fe8Si8O38F2\n_chemical_formula_sum \"K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\"\n_cell_length_a 5.40697631\n_cell_length_b 7.10473773\n_cell_length_c 20.84814459\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.25512916\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti1 1.0 0.47705789000000004 0.49999999999999994 0.41005462 1.0000\n Ti Ti2 1.0 0.52294211 0.49999999999999994 0.58994538 1.0000\n Ti Ti3 1.0 0.021659160000000014 0.0 0.08896574 1.0000\n Ti Ti4 1.0 0.9783408400000001 0.0 0.91103426 1.0000\n Fe Fe1 1.0 0.7209322500000002 0.0 0.2497385 1.0000\n Fe Fe2 1.0 0.27906775000000006 0.0 0.7502615 1.0000\n Fe Fe3 1.0 0.26606063 0.26068314 0.26226913 1.0000\n Fe Fe4 1.0 0.73393937 0.7393168599999997 0.73773087 1.0000\n Fe Fe5 1.0 0.73393937 0.26068314 0.73773087 1.0000\n Fe Fe6 1.0 0.26606063 0.7393168599999997 0.26226913 1.0000\n Fe Fe7 1.0 0.2468238900000001 0.49999999999999994 0.7477483900000002 1.0000\n Fe Fe8 1.0 0.7531761100000001 0.49999999999999994 0.25225161 1.0000\n Si Si1 1.0 0.5390126300000001 0.27472961 0.12471256 1.0000\n Si Si2 1.0 0.46098737 0.7252703899999998 0.8752874400000002 1.0000\n Si Si3 1.0 0.46098737 0.27472961 0.8752874400000002 1.0000\n Si Si4 1.0 0.5390126300000001 0.7252703899999998 0.12471256 1.0000\n Si Si5 1.0 0.042674960000000046 0.21832697 0.61916969 1.0000\n Si Si6 1.0 0.9573250400000002 0.7816730299999998 0.38083031 1.0000\n Si Si7 1.0 0.9573250400000002 0.21832697 0.38083031 1.0000\n Si Si8 1.0 0.042674960000000046 0.7816730299999998 0.61916969 1.0000\n O O1 1.0 0.58227528 0.24572296 0.20394383000000002 1.0000\n O O2 1.0 0.41772472 0.75427704 0.79605617 1.0000\n O O3 1.0 0.41772472 0.24572296 0.79605617 1.0000\n O O4 1.0 0.58227528 0.75427704 0.20394383000000002 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.27462307 0.30265354 0.58515099 1.0000\n O O7 1.0 0.7253769300000001 0.69734646 0.41484901 1.0000\n O O8 1.0 0.7253769300000001 0.30265354 0.41484901 1.0000\n O O9 1.0 0.27462307 0.69734646 0.58515099 1.0000\n O O10 1.0 0.0 0.0 0.0 1.0000\n O O11 1.0 0.4195752700000001 0.0 0.2852687 1.0000\n O O12 1.0 0.5804247300000002 0.0 0.7147313 1.0000\n O O13 1.0 0.53909992 0.49999999999999994 0.11658259 1.0000\n O O14 1.0 0.46090008 0.49999999999999994 0.88341741 1.0000\n O O15 1.0 0.07816173000000004 0.20794915 0.6984969600000001 1.0000\n O O16 1.0 0.9218382700000001 0.79205085 0.30150304 1.0000\n O O17 1.0 0.9218382700000001 0.20794915 0.30150304 1.0000\n O O18 1.0 0.07816173000000004 0.79205085 0.6984969600000001 1.0000\n O O19 1.0 0.49799444000000004 0.49999999999999994 0.30931512 1.0000\n O O20 1.0 0.5020055600000001 0.49999999999999994 0.69068488 1.0000\n O O21 1.0 0.08313856 0.49999999999999994 0.23067269000000004 1.0000\n O O22 1.0 0.91686144 0.49999999999999994 0.76932731 1.0000\n O O23 1.0 0.2798463500000001 0.18723161 0.09388404 1.0000\n O O24 1.0 0.7201536500000001 0.81276839 0.90611596 1.0000\n O O25 1.0 0.7201536500000001 0.18723161 0.90611596 1.0000\n O O26 1.0 0.2798463500000001 0.81276839 0.09388404 1.0000\n O O27 1.0 0.97811671 0.0 0.40950794 1.0000\n O O28 1.0 0.021883290000000003 0.0 0.59049206 1.0000\n O O29 1.0 0.21916991 0.31027895999999994 0.40484822000000004 1.0000\n O O30 1.0 0.78083009 0.6897210399999997 0.59515178 1.0000\n O O31 1.0 0.78083009 0.31027895999999994 0.59515178 1.0000\n O O32 1.0 0.21916991 0.6897210399999997 0.40484822000000004 1.0000\n O O33 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O34 1.0 0.76014533 0.1874481 0.0855659 1.0000\n O O35 1.0 0.23985467000000002 0.8125518999999999 0.9144341 1.0000\n O O36 1.0 0.23985467000000002 0.1874481 0.9144341 1.0000\n O O37 1.0 0.76014533 0.8125518999999999 0.0855659 1.0000\n O O38 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.0033151500000000033 0.0 0.19020158 1.0000\n F F2 1.0 0.9966848500000001 0.0 0.80979842 1.0000\n", "output": "data_image0\n_chemical_formula_structural KBaNaCaTi4Fe8Si8O38F2K\n_chemical_formula_sum \"K2 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\"\n_cell_length_a 5.40697631\n_cell_length_b 7.10473773\n_cell_length_c 20.84814459\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.25512916\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti1 1.0 0.47705789000000004 0.49999999999999994 0.41005462 1.0000\n Ti Ti2 1.0 0.52294211 0.49999999999999994 0.58994538 1.0000\n Ti Ti3 1.0 0.021659160000000014 0.0 0.08896574 1.0000\n Ti Ti4 1.0 0.9783408400000001 0.0 0.91103426 1.0000\n Fe Fe1 1.0 0.7209322500000002 0.0 0.2497385 1.0000\n Fe Fe2 1.0 0.27906775000000006 0.0 0.7502615 1.0000\n Fe Fe3 1.0 0.26606063 0.26068314 0.26226913 1.0000\n Fe Fe4 1.0 0.73393937 0.7393168599999997 0.73773087 1.0000\n Fe Fe5 1.0 0.73393937 0.26068314 0.73773087 1.0000\n Fe Fe6 1.0 0.26606063 0.7393168599999997 0.26226913 1.0000\n Fe Fe7 1.0 0.2468238900000001 0.49999999999999994 0.7477483900000002 1.0000\n Fe Fe8 1.0 0.7531761100000001 0.49999999999999994 0.25225161 1.0000\n Si Si1 1.0 0.5390126300000001 0.27472961 0.12471256 1.0000\n Si Si2 1.0 0.46098737 0.7252703899999998 0.8752874400000002 1.0000\n Si Si3 1.0 0.46098737 0.27472961 0.8752874400000002 1.0000\n Si Si4 1.0 0.5390126300000001 0.7252703899999998 0.12471256 1.0000\n Si Si5 1.0 0.042674960000000046 0.21832697 0.61916969 1.0000\n Si Si6 1.0 0.9573250400000002 0.7816730299999998 0.38083031 1.0000\n Si Si7 1.0 0.9573250400000002 0.21832697 0.38083031 1.0000\n Si Si8 1.0 0.042674960000000046 0.7816730299999998 0.61916969 1.0000\n O O1 1.0 0.58227528 0.24572296 0.20394383000000002 1.0000\n O O2 1.0 0.41772472 0.75427704 0.79605617 1.0000\n O O3 1.0 0.41772472 0.24572296 0.79605617 1.0000\n O O4 1.0 0.58227528 0.75427704 0.20394383000000002 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.27462307 0.30265354 0.58515099 1.0000\n O O7 1.0 0.7253769300000001 0.69734646 0.41484901 1.0000\n O O8 1.0 0.7253769300000001 0.30265354 0.41484901 1.0000\n O O9 1.0 0.27462307 0.69734646 0.58515099 1.0000\n O O10 1.0 0.0 0.0 0.0 1.0000\n O O11 1.0 0.4195752700000001 0.0 0.2852687 1.0000\n O O12 1.0 0.5804247300000002 0.0 0.7147313 1.0000\n O O13 1.0 0.53909992 0.49999999999999994 0.11658259 1.0000\n O O14 1.0 0.46090008 0.49999999999999994 0.88341741 1.0000\n O O15 1.0 0.07816173000000004 0.20794915 0.6984969600000001 1.0000\n O O16 1.0 0.9218382700000001 0.79205085 0.30150304 1.0000\n O O17 1.0 0.9218382700000001 0.20794915 0.30150304 1.0000\n O O18 1.0 0.07816173000000004 0.79205085 0.6984969600000001 1.0000\n O O19 1.0 0.49799444000000004 0.49999999999999994 0.30931512 1.0000\n O O20 1.0 0.5020055600000001 0.49999999999999994 0.69068488 1.0000\n O O21 1.0 0.08313856 0.49999999999999994 0.23067269000000004 1.0000\n O O22 1.0 0.91686144 0.49999999999999994 0.76932731 1.0000\n O O23 1.0 0.2798463500000001 0.18723161 0.09388404 1.0000\n O O24 1.0 0.7201536500000001 0.81276839 0.90611596 1.0000\n O O25 1.0 0.7201536500000001 0.18723161 0.90611596 1.0000\n O O26 1.0 0.2798463500000001 0.81276839 0.09388404 1.0000\n O O27 1.0 0.97811671 0.0 0.40950794 1.0000\n O O28 1.0 0.021883290000000003 0.0 0.59049206 1.0000\n O O29 1.0 0.21916991 0.31027895999999994 0.40484822000000004 1.0000\n O O30 1.0 0.78083009 0.6897210399999997 0.59515178 1.0000\n O O31 1.0 0.78083009 0.31027895999999994 0.59515178 1.0000\n O O32 1.0 0.21916991 0.6897210399999997 0.40484822000000004 1.0000\n O O33 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O34 1.0 0.76014533 0.1874481 0.0855659 1.0000\n O O35 1.0 0.23985467000000002 0.8125518999999999 0.9144341 1.0000\n O O36 1.0 0.23985467000000002 0.1874481 0.9144341 1.0000\n O O37 1.0 0.76014533 0.8125518999999999 0.0855659 1.0000\n O O38 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.0033151500000000033 0.0 0.19020158 1.0000\n F F2 1.0 0.9966848500000001 0.0 0.80979842 1.0000\n K K2 1.0 0.47554622943999997 0.48877152191999995 0.39624764984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f945c0cc-d9f4-44cd-a814-3b2c8ea9438c", "mp_id": "mp-1521703", "action_prompt": "Insert a Fr atom in the line between atoms at indices 8 and 1, and the inserted atom must be 5.28 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaZr2SnO6\n_chemical_formula_sum \"Ba1 Zr2 Sn1 O6\"\n_cell_length_a 4.2278895\n_cell_length_b 4.22779909\n_cell_length_c 8.45162975\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.02101367\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.50005408 0.0 0.7529296099999998 1.0000\n Zr Zr2 1.0 0.49994592 0.0 0.24707039 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.50003463 0.4999999999999999 0.75029996 1.0000\n O O2 1.0 0.4999653700000001 0.4999999999999999 0.24970004 1.0000\n O O3 1.0 8.109999999999882e-06 0.0 0.7502993299999998 1.0000\n O O4 1.0 0.99999189 0.0 0.24970066999999999 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaZr2SnO6Fr\n_chemical_formula_sum \"Ba1 Zr2 Sn1 O6 Fr1\"\n_cell_length_a 4.2278895\n_cell_length_b 4.22779909\n_cell_length_c 8.45162975\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.02101367\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.50005408 0.0 0.7529296099999998 1.0000\n Zr Zr2 1.0 0.49994592 0.0 0.24707039 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.50003463 0.4999999999999999 0.75029996 1.0000\n O O2 1.0 0.4999653700000001 0.4999999999999999 0.24970004 1.0000\n O O3 1.0 8.109999999999882e-06 0.0 0.7502993299999998 1.0000\n O O4 1.0 0.99999189 0.0 0.24970066999999999 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Fr Fr1 1.0 0.5000448863999999 0.0 0.6249315762999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7aedfbb2-83ef-4e5a-896d-946c58066796", "mp_id": "mp-1196464", "action_prompt": "Insert a U atom in the line between atoms at indices 23 and 13, and the inserted atom must be 6.89 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Fe4Ag4F24\n_chemical_formula_sum \"Cs4 Fe4 Ag4 F24\"\n_cell_length_a 7.586403\n_cell_length_b 7.721376\n_cell_length_c 10.868196\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9835069999999997 0.24999999999999992 0.37454500000000013 1.0000\n Cs Cs2 1.0 0.48350699999999985 0.24999999999999992 0.125455 1.0000\n Cs Cs3 1.0 0.01649299999999999 0.75 0.625455 1.0000\n Cs Cs4 1.0 0.516493 0.75 0.8745450000000002 1.0000\n Fe Fe1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.79648 0.24999999999999992 0.743178 1.0000\n Ag Ag2 1.0 0.29647999999999985 0.24999999999999992 0.756822 1.0000\n Ag Ag3 1.0 0.20352 0.75 0.256822 1.0000\n Ag Ag4 1.0 0.7035199999999997 0.75 0.243178 1.0000\n F F1 1.0 0.5516649999999996 0.24999999999999992 0.8241560000000001 1.0000\n F F2 1.0 0.051665 0.24999999999999992 0.6758440000000001 1.0000\n F F3 1.0 0.4483349999999998 0.75 0.175844 1.0000\n F F4 1.0 0.9483349999999997 0.75 0.3241560000000001 1.0000\n F F5 1.0 0.9420099999999997 0.24999999999999992 0.016711 1.0000\n F F6 1.0 0.44201 0.24999999999999992 0.4832890000000001 1.0000\n F F7 1.0 0.05798999999999998 0.75 0.983289 1.0000\n F F8 1.0 0.55799 0.75 0.516711 1.0000\n F F9 1.0 0.629816 0.006725999999999998 0.344619 1.0000\n F F10 1.0 0.129816 0.4932739999999998 0.15538100000000002 1.0000\n F F11 1.0 0.370184 0.5067259999999997 0.655381 1.0000\n F F12 1.0 0.8701839999999996 0.9932739999999997 0.844619 1.0000\n F F13 1.0 0.370184 0.9932739999999997 0.655381 1.0000\n F F14 1.0 0.8701839999999996 0.5067259999999997 0.844619 1.0000\n F F15 1.0 0.629816 0.4932739999999998 0.344619 1.0000\n F F16 1.0 0.129816 0.006725999999999998 0.15538100000000002 1.0000\n F F17 1.0 0.719297 0.05060299999999998 0.585543 1.0000\n F F18 1.0 0.2192969999999999 0.4493969999999998 0.9144570000000001 1.0000\n F F19 1.0 0.280703 0.5506029999999996 0.4144570000000001 1.0000\n F F20 1.0 0.7807029999999997 0.9493969999999997 0.08554300000000001 1.0000\n F F21 1.0 0.280703 0.9493969999999997 0.4144570000000001 1.0000\n F F22 1.0 0.7807029999999997 0.5506029999999996 0.08554300000000001 1.0000\n F F23 1.0 0.719297 0.4493969999999998 0.585543 1.0000\n F F24 1.0 0.2192969999999999 0.05060299999999998 0.9144570000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Fe4Ag4F24U\n_chemical_formula_sum \"Cs4 Fe4 Ag4 F24 U1\"\n_cell_length_a 7.586403\n_cell_length_b 7.721376\n_cell_length_c 10.868196\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9835069999999997 0.24999999999999992 0.37454500000000013 1.0000\n Cs Cs2 1.0 0.48350699999999985 0.24999999999999992 0.125455 1.0000\n Cs Cs3 1.0 0.01649299999999999 0.75 0.625455 1.0000\n Cs Cs4 1.0 0.516493 0.75 0.8745450000000002 1.0000\n Fe Fe1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.79648 0.24999999999999992 0.743178 1.0000\n Ag Ag2 1.0 0.29647999999999985 0.24999999999999992 0.756822 1.0000\n Ag Ag3 1.0 0.20352 0.75 0.256822 1.0000\n Ag Ag4 1.0 0.7035199999999997 0.75 0.243178 1.0000\n F F1 1.0 0.5516649999999996 0.24999999999999992 0.8241560000000001 1.0000\n F F2 1.0 0.051665 0.24999999999999992 0.6758440000000001 1.0000\n F F3 1.0 0.4483349999999998 0.75 0.175844 1.0000\n F F4 1.0 0.9483349999999997 0.75 0.3241560000000001 1.0000\n F F5 1.0 0.9420099999999997 0.24999999999999992 0.016711 1.0000\n F F6 1.0 0.44201 0.24999999999999992 0.4832890000000001 1.0000\n F F7 1.0 0.05798999999999998 0.75 0.983289 1.0000\n F F8 1.0 0.55799 0.75 0.516711 1.0000\n F F9 1.0 0.629816 0.006725999999999998 0.344619 1.0000\n F F10 1.0 0.129816 0.4932739999999998 0.15538100000000002 1.0000\n F F11 1.0 0.370184 0.5067259999999997 0.655381 1.0000\n F F12 1.0 0.8701839999999996 0.9932739999999997 0.844619 1.0000\n F F13 1.0 0.370184 0.9932739999999997 0.655381 1.0000\n F F14 1.0 0.8701839999999996 0.5067259999999997 0.844619 1.0000\n F F15 1.0 0.629816 0.4932739999999998 0.344619 1.0000\n F F16 1.0 0.129816 0.006725999999999998 0.15538100000000002 1.0000\n F F17 1.0 0.719297 0.05060299999999998 0.585543 1.0000\n F F18 1.0 0.2192969999999999 0.4493969999999998 0.9144570000000001 1.0000\n F F19 1.0 0.280703 0.5506029999999996 0.4144570000000001 1.0000\n F F20 1.0 0.7807029999999997 0.9493969999999997 0.08554300000000001 1.0000\n F F21 1.0 0.280703 0.9493969999999997 0.4144570000000001 1.0000\n F F22 1.0 0.7807029999999997 0.5506029999999996 0.08554300000000001 1.0000\n F F23 1.0 0.719297 0.4493969999999998 0.585543 1.0000\n F F24 1.0 0.2192969999999999 0.05060299999999998 0.9144570000000001 1.0000\n U U1 1.0 0.21864287599999985 0.4016278959999999 0.7102741000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f1068b4-012d-4db6-bd5d-962d7d845394", "mp_id": "mp-531661", "action_prompt": "Insert a Mn atom in the line between atoms at indices 25 and 20, and the inserted atom must be 4.16 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd10Ti12O39\n_chemical_formula_sum \"Nd10 Ti12 O39\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd10Ti12O39Mn\n_chemical_formula_sum \"Nd10 Ti12 O39 Mn1\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n Mn Mn1 1.0 0.44475903999999994 0.731308312 0.54258384 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0da6930-b2ac-47d3-9941-643276d2daf9", "mp_id": "mp-1175891", "action_prompt": "Insert a Li atom in the line between atoms at indices 2 and 15, and the inserted atom must be 1.34 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.116323\n_cell_length_b 7.64613856\n_cell_length_c 7.821690619999999\n_cell_angle_alpha 97.97207279\n_cell_angle_beta 101.73332476\n_cell_angle_gamma 103.21506005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.495764 0.12109200000000014 0.8682890000000003 1.0000\n Li Li2 1.0 0.496928 0.9932220000000004 0.507658 1.0000\n Li Li3 1.0 0.500407 0.37708800000000015 0.626871 1.0000\n Li Li4 1.0 0.502152 0.25405000000000005 0.25011600000000006 1.0000\n Li Li5 1.0 0.508147 0.6276330000000001 0.381781 1.0000\n Li Li6 1.0 0.502396 0.505381 0.0024600000000000012 1.0000\n Li Li7 1.0 0.4979150000000001 0.8732930000000003 0.12450900000000004 1.0000\n Li Li8 1.0 0.4976170000000001 0.7484830000000003 0.741015 1.0000\n Li Li9 1.0 0.003019000000000081 0.8719670000000004 0.623273 1.0000\n Mn Mn1 1.0 0.9965850000000002 0.9974900000000004 0.9955020000000003 1.0000\n Mn Mn2 1.0 0.00887700000000019 0.24899100000000013 0.7493060000000004 1.0000\n Co Co1 1.0 0.9977769999999999 0.749231 0.257266 1.0000\n Co Co2 1.0 0.998501 0.627647 0.8673440000000003 1.0000\n Co Co3 1.0 0.001372000000000007 0.503641 0.503699 1.0000\n Co Co4 1.0 0.995474 0.38091000000000014 0.126614 1.0000\n Co Co5 1.0 0.0022780000000000565 0.12089200000000008 0.38142900000000013 1.0000\n O O1 1.0 0.779749 0.13000400000000004 0.11961000000000004 1.0000\n O O2 1.0 0.7773479999999999 0.012517000000000009 0.764963 1.0000\n O O3 1.0 0.782899 0.37739200000000017 0.8726110000000001 1.0000\n O O4 1.0 0.781245 0.256266 0.521237 1.0000\n O O5 1.0 0.777613 0.613 0.6224040000000003 1.0000\n O O6 1.0 0.752034 0.50083 0.244626 1.0000\n O O7 1.0 0.767982 0.8853110000000001 0.3668310000000002 1.0000\n O O8 1.0 0.7644620000000003 0.7633710000000005 0.9973940000000003 1.0000\n O O9 1.0 0.23155400000000012 0.13418700000000014 0.6266230000000004 1.0000\n O O10 1.0 0.225389 0.002166000000000002 0.233432 1.0000\n O O11 1.0 0.21117100000000005 0.372551 0.37660600000000016 1.0000\n O O12 1.0 0.22480000000000022 0.23740300000000014 0.9850440000000004 1.0000\n O O13 1.0 0.2231260000000001 0.617155 0.12620800000000007 1.0000\n O O14 1.0 0.24226100000000017 0.48921900000000024 0.7583970000000003 1.0000\n O O15 1.0 0.22337600000000013 0.870716 0.8864970000000003 1.0000\n O O16 1.0 0.22978300000000004 0.7369 0.4903830000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Li\n_chemical_formula_sum \"Li10 Mn2 Co5 O16\"\n_cell_length_a 5.116323\n_cell_length_b 7.64613856\n_cell_length_c 7.821690619999999\n_cell_angle_alpha 97.97207279\n_cell_angle_beta 101.73332476\n_cell_angle_gamma 103.21506005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.495764 0.12109200000000014 0.8682890000000003 1.0000\n Li Li2 1.0 0.496928 0.9932220000000004 0.507658 1.0000\n Li Li3 1.0 0.500407 0.37708800000000015 0.626871 1.0000\n Li Li4 1.0 0.502152 0.25405000000000005 0.25011600000000006 1.0000\n Li Li5 1.0 0.508147 0.6276330000000001 0.381781 1.0000\n Li Li6 1.0 0.502396 0.505381 0.0024600000000000012 1.0000\n Li Li7 1.0 0.4979150000000001 0.8732930000000003 0.12450900000000004 1.0000\n Li Li8 1.0 0.4976170000000001 0.7484830000000003 0.741015 1.0000\n Li Li9 1.0 0.003019000000000081 0.8719670000000004 0.623273 1.0000\n Mn Mn1 1.0 0.9965850000000002 0.9974900000000004 0.9955020000000003 1.0000\n Mn Mn2 1.0 0.00887700000000019 0.24899100000000013 0.7493060000000004 1.0000\n Co Co1 1.0 0.9977769999999999 0.749231 0.257266 1.0000\n Co Co2 1.0 0.998501 0.627647 0.8673440000000003 1.0000\n Co Co3 1.0 0.001372000000000007 0.503641 0.503699 1.0000\n Co Co4 1.0 0.995474 0.38091000000000014 0.126614 1.0000\n Co Co5 1.0 0.0022780000000000565 0.12089200000000008 0.38142900000000013 1.0000\n O O1 1.0 0.779749 0.13000400000000004 0.11961000000000004 1.0000\n O O2 1.0 0.7773479999999999 0.012517000000000009 0.764963 1.0000\n O O3 1.0 0.782899 0.37739200000000017 0.8726110000000001 1.0000\n O O4 1.0 0.781245 0.256266 0.521237 1.0000\n O O5 1.0 0.777613 0.613 0.6224040000000003 1.0000\n O O6 1.0 0.752034 0.50083 0.244626 1.0000\n O O7 1.0 0.767982 0.8853110000000001 0.3668310000000002 1.0000\n O O8 1.0 0.7644620000000003 0.7633710000000005 0.9973940000000003 1.0000\n O O9 1.0 0.23155400000000012 0.13418700000000014 0.6266230000000004 1.0000\n O O10 1.0 0.225389 0.002166000000000002 0.233432 1.0000\n O O11 1.0 0.21117100000000005 0.372551 0.37660600000000016 1.0000\n O O12 1.0 0.22480000000000022 0.23740300000000014 0.9850440000000004 1.0000\n O O13 1.0 0.2231260000000001 0.617155 0.12620800000000007 1.0000\n O O14 1.0 0.24226100000000017 0.48921900000000024 0.7583970000000003 1.0000\n O O15 1.0 0.22337600000000013 0.870716 0.8864970000000003 1.0000\n O O16 1.0 0.22978300000000004 0.7369 0.4903830000000002 1.0000\n Li Li10 1.0 0.274754563 0.26103121200000007 0.515685774 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a521a148-c461-4d0c-9dd2-a26307962eff", "mp_id": "mp-728431", "action_prompt": "Insert a Au atom in the line between atoms at indices 21 and 14, and the inserted atom must be 2.26 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4O18\n_chemical_formula_sum \"Li4 Cr4 O18\"\n_cell_length_a 8.53267349\n_cell_length_b 8.53267349\n_cell_length_c 6.6120849\n_cell_angle_alpha 83.09252253\n_cell_angle_beta 96.90747747\n_cell_angle_gamma 120.35945653\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.688847 0.4263509999999999 0.294686 1.0000\n Li Li2 1.0 0.426351 0.688847 0.205314 1.0000\n Li Li3 1.0 0.311153 0.573649 0.705314 1.0000\n Li Li4 1.0 0.573649 0.311153 0.794686 1.0000\n Cr Cr1 1.0 0.892899 0.690577 0.8644140000000002 1.0000\n Cr Cr2 1.0 0.690577 0.892899 0.635586 1.0000\n Cr Cr3 1.0 0.10710099999999992 0.309423 0.135586 1.0000\n Cr Cr4 1.0 0.30942299999999995 0.10710099999999999 0.3644140000000001 1.0000\n O O1 1.0 0.740036 0.571982 0.033139 1.0000\n O O2 1.0 0.5719820000000001 0.7400360000000002 0.466861 1.0000\n O O3 1.0 0.259964 0.428018 0.966861 1.0000\n O O4 1.0 0.42801799999999984 0.259964 0.533139 1.0000\n O O5 1.0 0.09782699999999998 0.733927 0.9295150000000002 1.0000\n O O6 1.0 0.733927 0.097827 0.570485 1.0000\n O O7 1.0 0.9021729999999997 0.266073 0.070485 1.0000\n O O8 1.0 0.266073 0.902173 0.429515 1.0000\n O O9 1.0 0.7954840000000001 0.539016 0.664456 1.0000\n O O10 1.0 0.5390159999999999 0.7954839999999999 0.835544 1.0000\n O O11 1.0 0.204516 0.460984 0.3355440000000001 1.0000\n O O12 1.0 0.460984 0.204516 0.16445600000000002 1.0000\n O O13 1.0 0.890937 0.890937 0.75 1.0000\n O O14 1.0 0.109063 0.109063 0.25 1.0000\n O O15 1.0 0.880164 0.571942 0.491334 1.0000\n O O16 1.0 0.571942 0.880164 0.008666 1.0000\n O O17 1.0 0.11983599999999997 0.42805799999999994 0.508666 1.0000\n O O18 1.0 0.428058 0.11983600000000001 0.991334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4O18Au\n_chemical_formula_sum \"Li4 Cr4 O18 Au1\"\n_cell_length_a 8.53267349\n_cell_length_b 8.53267349\n_cell_length_c 6.6120849\n_cell_angle_alpha 83.09252253\n_cell_angle_beta 96.90747747\n_cell_angle_gamma 120.35945653\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.688847 0.4263509999999999 0.294686 1.0000\n Li Li2 1.0 0.426351 0.688847 0.205314 1.0000\n Li Li3 1.0 0.311153 0.573649 0.705314 1.0000\n Li Li4 1.0 0.573649 0.311153 0.794686 1.0000\n Cr Cr1 1.0 0.892899 0.690577 0.8644140000000002 1.0000\n Cr Cr2 1.0 0.690577 0.892899 0.635586 1.0000\n Cr Cr3 1.0 0.10710099999999992 0.309423 0.135586 1.0000\n Cr Cr4 1.0 0.30942299999999995 0.10710099999999999 0.3644140000000001 1.0000\n O O1 1.0 0.740036 0.571982 0.033139 1.0000\n O O2 1.0 0.5719820000000001 0.7400360000000002 0.466861 1.0000\n O O3 1.0 0.259964 0.428018 0.966861 1.0000\n O O4 1.0 0.42801799999999984 0.259964 0.533139 1.0000\n O O5 1.0 0.09782699999999998 0.733927 0.9295150000000002 1.0000\n O O6 1.0 0.733927 0.097827 0.570485 1.0000\n O O7 1.0 0.9021729999999997 0.266073 0.070485 1.0000\n O O8 1.0 0.266073 0.902173 0.429515 1.0000\n O O9 1.0 0.7954840000000001 0.539016 0.664456 1.0000\n O O10 1.0 0.5390159999999999 0.7954839999999999 0.835544 1.0000\n O O11 1.0 0.204516 0.460984 0.3355440000000001 1.0000\n O O12 1.0 0.460984 0.204516 0.16445600000000002 1.0000\n O O13 1.0 0.890937 0.890937 0.75 1.0000\n O O14 1.0 0.109063 0.109063 0.25 1.0000\n O O15 1.0 0.880164 0.571942 0.491334 1.0000\n O O16 1.0 0.571942 0.880164 0.008666 1.0000\n O O17 1.0 0.11983599999999997 0.42805799999999994 0.508666 1.0000\n O O18 1.0 0.428058 0.11983600000000001 0.991334 1.0000\n Au Au1 1.0 0.3882377199999999 0.16433051999999998 0.18681072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96187b1a-093f-4dc9-943a-c72fe8fca7ff", "mp_id": "mp-1019719", "action_prompt": "Insert a B atom in the line between atoms at indices 61 and 28, and the inserted atom must be 7.33 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Si16B8O48\n_chemical_formula_sum \"Cs8 Si16 B8 O48\"\n_cell_length_a 11.38970566\n_cell_length_b 11.389705660000002\n_cell_length_c 11.38970566\n_cell_angle_alpha 109.25511421999998\n_cell_angle_beta 109.25511421999998\n_cell_angle_gamma 109.90430342999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.373473 0.373473 0.246945 1.0000\n Cs Cs2 1.0 0.626527 0.873473 0.0 1.0000\n Cs Cs3 1.0 0.12347299999999987 0.623473 0.746945 1.0000\n Cs Cs4 1.0 0.3765269999999999 0.12347299999999997 0.4999999999999999 1.0000\n Cs Cs5 1.0 0.8765269999999997 0.37652699999999995 0.2530549999999999 1.0000\n Cs Cs6 1.0 0.623473 0.876527 0.4999999999999999 1.0000\n Cs Cs7 1.0 0.126527 0.126527 0.753055 1.0000\n Cs Cs8 1.0 0.8734729999999999 0.626527 0.0 1.0000\n Si Si1 1.0 0.9051109999999999 0.13018499999999997 0.9574079999999999 1.0000\n Si Si2 1.0 0.6727769999999997 0.630185 0.22507400000000002 1.0000\n Si Si3 1.0 0.880185 0.15511100000000003 0.4574079999999999 1.0000\n Si Si4 1.0 0.19770299999999993 0.655111 0.27492599999999995 1.0000\n Si Si5 1.0 0.34488899999999995 0.619815 0.542592 1.0000\n Si Si6 1.0 0.5772229999999999 0.11981499999999999 0.27492599999999995 1.0000\n Si Si7 1.0 0.369815 0.594889 0.042591999999999984 1.0000\n Si Si8 1.0 0.052297000000000024 0.09488900000000003 0.22507400000000002 1.0000\n Si Si9 1.0 0.405111 0.447703 0.774926 1.0000\n Si Si10 1.0 0.17277700000000004 0.9477020000000002 0.042591999999999984 1.0000\n Si Si11 1.0 0.38018499999999994 0.922777 0.725074 1.0000\n Si Si12 1.0 0.697702 0.42277700000000007 0.542592 1.0000\n Si Si13 1.0 0.844889 0.302297 0.725074 1.0000\n Si Si14 1.0 0.077223 0.802297 0.4574079999999999 1.0000\n Si Si15 1.0 0.8698150000000001 0.8272230000000002 0.774926 1.0000\n Si Si16 1.0 0.5522969999999999 0.32722300000000004 0.9574079999999999 1.0000\n B B1 1.0 0.585611 0.585611 0.671223 1.0000\n B B2 1.0 0.41438899999999995 0.085611 0.0 1.0000\n B B3 1.0 0.33561099999999994 0.835611 0.17122299999999996 1.0000\n B B4 1.0 0.16438899999999998 0.335611 0.4999999999999999 1.0000\n B B5 1.0 0.6643889999999999 0.16438899999999987 0.8287769999999999 1.0000\n B B6 1.0 0.8356109999999999 0.664389 0.4999999999999999 1.0000\n B B7 1.0 0.9143889999999998 0.914389 0.328777 1.0000\n B B8 1.0 0.08561099999999998 0.41438900000000006 0.0 1.0000\n O O1 1.0 0.23466699999999993 0.46667300000000006 0.024856 1.0000\n O O2 1.0 0.941817 0.9666730000000001 0.23200600000000002 1.0000\n O O3 1.0 0.21667299999999998 0.484667 0.5248559999999999 1.0000\n O O4 1.0 0.4598110000000001 0.9846670000000001 0.26799399999999995 1.0000\n O O5 1.0 0.015333000000000001 0.283327 0.475144 1.0000\n O O6 1.0 0.30818299999999993 0.7833270000000001 0.26799399999999995 1.0000\n O O7 1.0 0.033327 0.265333 0.975144 1.0000\n O O8 1.0 0.790189 0.7653330000000002 0.23200600000000002 1.0000\n O O9 1.0 0.734667 0.7098109999999999 0.767994 1.0000\n O O10 1.0 0.4418169999999999 0.2098109999999999 0.975144 1.0000\n O O11 1.0 0.7166729999999999 0.191817 0.7320059999999999 1.0000\n O O12 1.0 0.9598110000000001 0.6918170000000002 0.475144 1.0000\n O O13 1.0 0.515333 0.04018899999999995 0.7320059999999999 1.0000\n O O14 1.0 0.8081829999999999 0.540189 0.5248559999999999 1.0000\n O O15 1.0 0.533327 0.558183 0.767994 1.0000\n O O16 1.0 0.290189 0.058183 0.024856 1.0000\n O O17 1.0 0.952505 0.12186100000000001 0.106368 1.0000\n O O18 1.0 0.515493 0.621861 0.169356 1.0000\n O O19 1.0 0.871861 0.202505 0.606368 1.0000\n O O20 1.0 0.0961370000000001 0.702505 0.330644 1.0000\n O O21 1.0 0.29749500000000006 0.6281390000000002 0.393632 1.0000\n O O22 1.0 0.734507 0.128139 0.330644 1.0000\n O O23 1.0 0.378139 0.547495 0.8936319999999999 1.0000\n O O24 1.0 0.153863 0.04749500000000001 0.169356 1.0000\n O O25 1.0 0.452505 0.346137 0.830644 1.0000\n O O26 1.0 0.015492999999999948 0.8461370000000001 0.8936319999999999 1.0000\n O O27 1.0 0.3718609999999999 0.765493 0.6693559999999997 1.0000\n O O28 1.0 0.596137 0.265493 0.393632 1.0000\n O O29 1.0 0.7974949999999998 0.4038629999999999 0.6693559999999997 1.0000\n O O30 1.0 0.234507 0.903863 0.606368 1.0000\n O O31 1.0 0.878139 0.9845070000000001 0.830644 1.0000\n O O32 1.0 0.653863 0.484507 0.106368 1.0000\n O O33 1.0 0.08287800000000001 0.504961 0.125473 1.0000\n O O34 1.0 0.8794879999999999 0.004960999999999906 0.4220819999999999 1.0000\n O O35 1.0 0.25496099999999994 0.33287799999999995 0.6254729999999998 1.0000\n O O36 1.0 0.20740499999999998 0.8328780000000001 0.077918 1.0000\n O O37 1.0 0.16712200000000002 0.24503900000000006 0.374527 1.0000\n O O38 1.0 0.37051199999999995 0.745039 0.077918 1.0000\n O O39 1.0 0.9950389999999998 0.417122 0.874527 1.0000\n O O40 1.0 0.042594999999999945 0.9171220000000001 0.4220819999999999 1.0000\n O O41 1.0 0.582878 0.457405 0.577918 1.0000\n O O42 1.0 0.379488 0.957405 0.874527 1.0000\n O O43 1.0 0.7549609999999999 0.12948799999999996 0.922082 1.0000\n O O44 1.0 0.7074049999999998 0.6294880000000002 0.374527 1.0000\n O O45 1.0 0.667122 0.292595 0.922082 1.0000\n O O46 1.0 0.8705119999999998 0.7925949999999998 0.6254729999999998 1.0000\n O O47 1.0 0.49503899999999995 0.620512 0.577918 1.0000\n O O48 1.0 0.542595 0.120512 0.125473 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Si16B8O48B\n_chemical_formula_sum \"Cs8 Si16 B9 O48\"\n_cell_length_a 11.38970566\n_cell_length_b 11.389705660000002\n_cell_length_c 11.38970566\n_cell_angle_alpha 109.25511421999998\n_cell_angle_beta 109.25511421999998\n_cell_angle_gamma 109.90430342999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.373473 0.373473 0.246945 1.0000\n Cs Cs2 1.0 0.626527 0.873473 0.0 1.0000\n Cs Cs3 1.0 0.12347299999999987 0.623473 0.746945 1.0000\n Cs Cs4 1.0 0.3765269999999999 0.12347299999999997 0.4999999999999999 1.0000\n Cs Cs5 1.0 0.8765269999999997 0.37652699999999995 0.2530549999999999 1.0000\n Cs Cs6 1.0 0.623473 0.876527 0.4999999999999999 1.0000\n Cs Cs7 1.0 0.126527 0.126527 0.753055 1.0000\n Cs Cs8 1.0 0.8734729999999999 0.626527 0.0 1.0000\n Si Si1 1.0 0.9051109999999999 0.13018499999999997 0.9574079999999999 1.0000\n Si Si2 1.0 0.6727769999999997 0.630185 0.22507400000000002 1.0000\n Si Si3 1.0 0.880185 0.15511100000000003 0.4574079999999999 1.0000\n Si Si4 1.0 0.19770299999999993 0.655111 0.27492599999999995 1.0000\n Si Si5 1.0 0.34488899999999995 0.619815 0.542592 1.0000\n Si Si6 1.0 0.5772229999999999 0.11981499999999999 0.27492599999999995 1.0000\n Si Si7 1.0 0.369815 0.594889 0.042591999999999984 1.0000\n Si Si8 1.0 0.052297000000000024 0.09488900000000003 0.22507400000000002 1.0000\n Si Si9 1.0 0.405111 0.447703 0.774926 1.0000\n Si Si10 1.0 0.17277700000000004 0.9477020000000002 0.042591999999999984 1.0000\n Si Si11 1.0 0.38018499999999994 0.922777 0.725074 1.0000\n Si Si12 1.0 0.697702 0.42277700000000007 0.542592 1.0000\n Si Si13 1.0 0.844889 0.302297 0.725074 1.0000\n Si Si14 1.0 0.077223 0.802297 0.4574079999999999 1.0000\n Si Si15 1.0 0.8698150000000001 0.8272230000000002 0.774926 1.0000\n Si Si16 1.0 0.5522969999999999 0.32722300000000004 0.9574079999999999 1.0000\n B B1 1.0 0.585611 0.585611 0.671223 1.0000\n B B2 1.0 0.41438899999999995 0.085611 0.0 1.0000\n B B3 1.0 0.33561099999999994 0.835611 0.17122299999999996 1.0000\n B B4 1.0 0.16438899999999998 0.335611 0.4999999999999999 1.0000\n B B5 1.0 0.6643889999999999 0.16438899999999987 0.8287769999999999 1.0000\n B B6 1.0 0.8356109999999999 0.664389 0.4999999999999999 1.0000\n B B7 1.0 0.9143889999999998 0.914389 0.328777 1.0000\n B B8 1.0 0.08561099999999998 0.41438900000000006 0.0 1.0000\n O O1 1.0 0.23466699999999993 0.46667300000000006 0.024856 1.0000\n O O2 1.0 0.941817 0.9666730000000001 0.23200600000000002 1.0000\n O O3 1.0 0.21667299999999998 0.484667 0.5248559999999999 1.0000\n O O4 1.0 0.4598110000000001 0.9846670000000001 0.26799399999999995 1.0000\n O O5 1.0 0.015333000000000001 0.283327 0.475144 1.0000\n O O6 1.0 0.30818299999999993 0.7833270000000001 0.26799399999999995 1.0000\n O O7 1.0 0.033327 0.265333 0.975144 1.0000\n O O8 1.0 0.790189 0.7653330000000002 0.23200600000000002 1.0000\n O O9 1.0 0.734667 0.7098109999999999 0.767994 1.0000\n O O10 1.0 0.4418169999999999 0.2098109999999999 0.975144 1.0000\n O O11 1.0 0.7166729999999999 0.191817 0.7320059999999999 1.0000\n O O12 1.0 0.9598110000000001 0.6918170000000002 0.475144 1.0000\n O O13 1.0 0.515333 0.04018899999999995 0.7320059999999999 1.0000\n O O14 1.0 0.8081829999999999 0.540189 0.5248559999999999 1.0000\n O O15 1.0 0.533327 0.558183 0.767994 1.0000\n O O16 1.0 0.290189 0.058183 0.024856 1.0000\n O O17 1.0 0.952505 0.12186100000000001 0.106368 1.0000\n O O18 1.0 0.515493 0.621861 0.169356 1.0000\n O O19 1.0 0.871861 0.202505 0.606368 1.0000\n O O20 1.0 0.0961370000000001 0.702505 0.330644 1.0000\n O O21 1.0 0.29749500000000006 0.6281390000000002 0.393632 1.0000\n O O22 1.0 0.734507 0.128139 0.330644 1.0000\n O O23 1.0 0.378139 0.547495 0.8936319999999999 1.0000\n O O24 1.0 0.153863 0.04749500000000001 0.169356 1.0000\n O O25 1.0 0.452505 0.346137 0.830644 1.0000\n O O26 1.0 0.015492999999999948 0.8461370000000001 0.8936319999999999 1.0000\n O O27 1.0 0.3718609999999999 0.765493 0.6693559999999997 1.0000\n O O28 1.0 0.596137 0.265493 0.393632 1.0000\n O O29 1.0 0.7974949999999998 0.4038629999999999 0.6693559999999997 1.0000\n O O30 1.0 0.234507 0.903863 0.606368 1.0000\n O O31 1.0 0.878139 0.9845070000000001 0.830644 1.0000\n O O32 1.0 0.653863 0.484507 0.106368 1.0000\n O O33 1.0 0.08287800000000001 0.504961 0.125473 1.0000\n O O34 1.0 0.8794879999999999 0.004960999999999906 0.4220819999999999 1.0000\n O O35 1.0 0.25496099999999994 0.33287799999999995 0.6254729999999998 1.0000\n O O36 1.0 0.20740499999999998 0.8328780000000001 0.077918 1.0000\n O O37 1.0 0.16712200000000002 0.24503900000000006 0.374527 1.0000\n O O38 1.0 0.37051199999999995 0.745039 0.077918 1.0000\n O O39 1.0 0.9950389999999998 0.417122 0.874527 1.0000\n O O40 1.0 0.042594999999999945 0.9171220000000001 0.4220819999999999 1.0000\n O O41 1.0 0.582878 0.457405 0.577918 1.0000\n O O42 1.0 0.379488 0.957405 0.874527 1.0000\n O O43 1.0 0.7549609999999999 0.12948799999999996 0.922082 1.0000\n O O44 1.0 0.7074049999999998 0.6294880000000002 0.374527 1.0000\n O O45 1.0 0.667122 0.292595 0.922082 1.0000\n O O46 1.0 0.8705119999999998 0.7925949999999998 0.6254729999999998 1.0000\n O O47 1.0 0.49503899999999995 0.620512 0.577918 1.0000\n O O48 1.0 0.542595 0.120512 0.125473 1.0000\n B B9 1.0 0.5053326599999999 0.43799437999999985 0.7464856699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1adce1f9-bc7b-4591-9453-04285020d560", "mp_id": "mp-1072988", "action_prompt": "Insert a Og atom in the line between atoms at indices 11 and 5, and the inserted atom must be 0.84 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si12\n_chemical_formula_sum \"Mg8 Si12\"\n_cell_length_a 6.07136022\n_cell_length_b 6.07136022\n_cell_length_c 15.70600415\n_cell_angle_alpha 82.26827983\n_cell_angle_beta 82.26827983\n_cell_angle_gamma 40.134289769999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.13820400000000002 0.138204 0.507672 1.0000\n Mg Mg2 1.0 0.3624210000000007 0.3624209999999997 0.999772 1.0000\n Mg Mg3 1.0 0.8958399999999999 0.8958400000000001 0.689186 1.0000\n Mg Mg4 1.0 0.520483 0.520483 0.8015 1.0000\n Mg Mg5 1.0 0.6375790000000002 0.637579 0.000228 1.0000\n Mg Mg6 1.0 0.8617960000000001 0.861796 0.492328 1.0000\n Mg Mg7 1.0 0.479517 0.47951699999999997 0.1985 1.0000\n Mg Mg8 1.0 0.10416000000000006 0.10415999999999999 0.310814 1.0000\n Si Si1 1.0 0.14864299999999997 0.148643 0.708217 1.0000\n Si Si2 1.0 0.8342820000000001 0.834282 0.868046 1.0000\n Si Si3 1.0 0.6781030000000002 0.6781029999999997 0.624598 1.0000\n Si Si4 1.0 0.23218500000000022 0.23218499999999984 0.838688 1.0000\n Si Si5 1.0 0.9803810000000003 0.9803809999999996 0.078243 1.0000\n Si Si6 1.0 0.520503 0.520503 0.42028 1.0000\n Si Si7 1.0 0.7678150000000002 0.7678149999999997 0.161312 1.0000\n Si Si8 1.0 0.8513569999999999 0.851357 0.291783 1.0000\n Si Si9 1.0 0.16571800000000003 0.16571799999999992 0.131954 1.0000\n Si Si10 1.0 0.32189700000000004 0.321897 0.375402 1.0000\n Si Si11 1.0 0.4794970000000001 0.479497 0.57972 1.0000\n Si Si12 1.0 0.019619000000000025 0.019619000000000022 0.921757 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si12Og\n_chemical_formula_sum \"Mg8 Si12 Og1\"\n_cell_length_a 6.07136022\n_cell_length_b 6.07136022\n_cell_length_c 15.70600415\n_cell_angle_alpha 82.26827983\n_cell_angle_beta 82.26827983\n_cell_angle_gamma 40.134289769999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.13820400000000002 0.138204 0.507672 1.0000\n Mg Mg2 1.0 0.3624210000000007 0.3624209999999997 0.999772 1.0000\n Mg Mg3 1.0 0.8958399999999999 0.8958400000000001 0.689186 1.0000\n Mg Mg4 1.0 0.520483 0.520483 0.8015 1.0000\n Mg Mg5 1.0 0.6375790000000002 0.637579 0.000228 1.0000\n Mg Mg6 1.0 0.8617960000000001 0.861796 0.492328 1.0000\n Mg Mg7 1.0 0.479517 0.47951699999999997 0.1985 1.0000\n Mg Mg8 1.0 0.10416000000000006 0.10415999999999999 0.310814 1.0000\n Si Si1 1.0 0.14864299999999997 0.148643 0.708217 1.0000\n Si Si2 1.0 0.8342820000000001 0.834282 0.868046 1.0000\n Si Si3 1.0 0.6781030000000002 0.6781029999999997 0.624598 1.0000\n Si Si4 1.0 0.23218500000000022 0.23218499999999984 0.838688 1.0000\n Si Si5 1.0 0.9803810000000003 0.9803809999999996 0.078243 1.0000\n Si Si6 1.0 0.520503 0.520503 0.42028 1.0000\n Si Si7 1.0 0.7678150000000002 0.7678149999999997 0.161312 1.0000\n Si Si8 1.0 0.8513569999999999 0.851357 0.291783 1.0000\n Si Si9 1.0 0.16571800000000003 0.16571799999999992 0.131954 1.0000\n Si Si10 1.0 0.32189700000000004 0.321897 0.375402 1.0000\n Si Si11 1.0 0.4794970000000001 0.479497 0.57972 1.0000\n Si Si12 1.0 0.019619000000000025 0.019619000000000022 0.921757 1.0000\n Og Og1 1.0 0.2951461000000003 0.2951460999999999 0.804052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e5a3f60-5cc5-4291-8840-9d3097844761", "mp_id": "mp-1095411", "action_prompt": "Insert a Hf atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.85 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural EuIn2Ge4Ir4\n_chemical_formula_sum \"Eu1 In2 Ge4 Ir4\"\n_cell_length_a 6.63908276\n_cell_length_b 6.63908276\n_cell_length_c 6.63908276\n_cell_angle_alpha 116.23124229\n_cell_angle_beta 116.23124229\n_cell_angle_gamma 96.66187853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n In In2 1.0 0.9999999999999998 0.49999999999999983 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.122976 0.12297599999999999 0.634668 1.0000\n Ge Ge2 1.0 0.4883079999999998 0.48830799999999985 0.365332 1.0000\n Ge Ge3 1.0 0.511692 0.877024 0.0 1.0000\n Ge Ge4 1.0 0.8770239999999999 0.511692 0.0 1.0000\n Ir Ir1 1.0 0.555585 0.2404759999999999 0.0 1.0000\n Ir Ir2 1.0 0.240476 0.555585 0.0 1.0000\n Ir Ir3 1.0 0.759524 0.759524 0.315109 1.0000\n Ir Ir4 1.0 0.444415 0.44441499999999984 0.684891 1.0000\n", "output": "data_image0\n_chemical_formula_structural EuIn2Ge4Ir4Hf\n_chemical_formula_sum \"Eu1 In2 Ge4 Ir4 Hf1\"\n_cell_length_a 6.63908276\n_cell_length_b 6.63908276\n_cell_length_c 6.63908276\n_cell_angle_alpha 116.23124229\n_cell_angle_beta 116.23124229\n_cell_angle_gamma 96.66187853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n In In1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n In In2 1.0 0.9999999999999998 0.49999999999999983 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.122976 0.12297599999999999 0.634668 1.0000\n Ge Ge2 1.0 0.4883079999999998 0.48830799999999985 0.365332 1.0000\n Ge Ge3 1.0 0.511692 0.877024 0.0 1.0000\n Ge Ge4 1.0 0.8770239999999999 0.511692 0.0 1.0000\n Ir Ir1 1.0 0.555585 0.2404759999999999 0.0 1.0000\n Ir Ir2 1.0 0.240476 0.555585 0.0 1.0000\n Ir Ir3 1.0 0.759524 0.759524 0.315109 1.0000\n Ir Ir4 1.0 0.444415 0.44441499999999984 0.684891 1.0000\n Hf Hf1 1.0 0.7908964999999999 0.693352856 0.23097489699999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54e08551-7884-4e8f-8b9d-1143836bc1ad", "mp_id": "mp-28684", "action_prompt": "Insert a Np atom in the line between atoms at indices 5 and 31, and the inserted atom must be 9.12 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb14Se16F70\n_chemical_formula_sum \"Sb14 Se16 F70\"\n_cell_length_a 13.914392\n_cell_length_b 11.419592\n_cell_length_c 15.91966876\n_cell_angle_alpha 47.748210029999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.49999999999999994 0.5000000000000002 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.238242 0.46124500000000024 0.757191 1.0000\n Sb Sb4 1.0 0.738242 0.538755 0.742809 1.0000\n Sb Sb5 1.0 0.7617580000000003 0.5387550000000001 0.24280899999999997 1.0000\n Sb Sb6 1.0 0.261758 0.46124500000000024 0.257191 1.0000\n Sb Sb7 1.0 0.294736 0.023509 0.222774 1.0000\n Sb Sb8 1.0 0.794736 0.976491 0.277226 1.0000\n Sb Sb9 1.0 0.705264 0.976491 0.777226 1.0000\n Sb Sb10 1.0 0.205264 0.02350900000000008 0.722774 1.0000\n Sb Sb11 1.0 0.14293400000000003 0.5990840000000002 0.44609899999999997 1.0000\n Sb Sb12 1.0 0.642934 0.4009160000000001 0.053901 1.0000\n Sb Sb13 1.0 0.8570660000000001 0.4009160000000001 0.553901 1.0000\n Sb Sb14 1.0 0.357066 0.5990839999999998 0.946099 1.0000\n Se Se1 1.0 0.027021 0.031874000000000006 0.084043 1.0000\n Se Se2 1.0 0.527021 0.9681260000000003 0.415957 1.0000\n Se Se3 1.0 0.9729790000000003 0.9681260000000002 0.915957 1.0000\n Se Se4 1.0 0.472979 0.031873999999999986 0.584043 1.0000\n Se Se5 1.0 0.036765000000000006 0.817433 0.096583 1.0000\n Se Se6 1.0 0.536765 0.182567 0.403417 1.0000\n Se Se7 1.0 0.963235 0.1825670000000001 0.903417 1.0000\n Se Se8 1.0 0.4632350000000001 0.817433 0.596583 1.0000\n Se Se9 1.0 0.5830410000000003 0.9873470000000002 0.079188 1.0000\n Se Se10 1.0 0.08304100000000003 0.012653000000000022 0.420812 1.0000\n Se Se11 1.0 0.4169590000000001 0.012653000000000022 0.920812 1.0000\n Se Se12 1.0 0.916959 0.9873470000000001 0.579188 1.0000\n Se Se13 1.0 0.48282100000000017 0.18528600000000003 0.934329 1.0000\n Se Se14 1.0 0.9828210000000001 0.814714 0.565671 1.0000\n Se Se15 1.0 0.517179 0.814714 0.065671 1.0000\n Se Se16 1.0 0.017179 0.18528600000000003 0.434329 1.0000\n F F1 1.0 0.637633 0.5073590000000001 0.505058 1.0000\n F F2 1.0 0.137633 0.49264100000000005 0.9949419999999999 1.0000\n F F3 1.0 0.362367 0.492641 0.494942 1.0000\n F F4 1.0 0.862367 0.5073590000000001 0.005058 1.0000\n F F5 1.0 0.4952180000000001 0.348425 0.661868 1.0000\n F F6 1.0 0.9952190000000003 0.651575 0.838132 1.0000\n F F7 1.0 0.504782 0.651575 0.338132 1.0000\n F F8 1.0 0.004782 0.348425 0.161868 1.0000\n F F9 1.0 0.509289 0.3300730000000001 0.49949 1.0000\n F F10 1.0 0.009289 0.6699270000000002 0.00051 1.0000\n F F11 1.0 0.490711 0.6699270000000002 0.50051 1.0000\n F F12 1.0 0.9907110000000001 0.3300730000000002 0.9994899999999999 1.0000\n F F13 1.0 0.152086 0.4270770000000001 0.679783 1.0000\n F F14 1.0 0.652086 0.5729230000000002 0.820217 1.0000\n F F15 1.0 0.8479140000000003 0.572923 0.320217 1.0000\n F F16 1.0 0.34791400000000006 0.4270770000000001 0.179783 1.0000\n F F17 1.0 0.326329 0.30507100000000004 0.78828 1.0000\n F F18 1.0 0.826329 0.6949290000000001 0.71172 1.0000\n F F19 1.0 0.6736710000000001 0.6949290000000001 0.21172 1.0000\n F F20 1.0 0.173671 0.305071 0.28828 1.0000\n F F21 1.0 0.30194000000000004 0.620882 0.615679 1.0000\n F F22 1.0 0.80194 0.37911799999999996 0.884321 1.0000\n F F23 1.0 0.6980600000000002 0.379118 0.38432099999999997 1.0000\n F F24 1.0 0.1980600000000001 0.6208820000000002 0.115679 1.0000\n F F25 1.0 0.175759 0.2981310000000001 0.8976879999999999 1.0000\n F F26 1.0 0.675759 0.701869 0.602312 1.0000\n F F27 1.0 0.8242410000000002 0.7018689999999999 0.102312 1.0000\n F F28 1.0 0.324241 0.29813100000000003 0.397688 1.0000\n F F29 1.0 0.329865 0.4940520000000002 0.832143 1.0000\n F F30 1.0 0.829865 0.505948 0.667857 1.0000\n F F31 1.0 0.6701350000000004 0.505948 0.167857 1.0000\n F F32 1.0 0.170135 0.494052 0.332143 1.0000\n F F33 1.0 0.154648 0.6174300000000001 0.7277789999999998 1.0000\n F F34 1.0 0.654648 0.38256999999999997 0.772221 1.0000\n F F35 1.0 0.8453520000000003 0.38257 0.272221 1.0000\n F F36 1.0 0.34535200000000005 0.6174300000000001 0.227779 1.0000\n F F37 1.0 0.427037 0.9643910000000002 0.246893 1.0000\n F F38 1.0 0.9270370000000001 0.035608999999999974 0.253107 1.0000\n F F39 1.0 0.572963 0.03560900000000013 0.7531069999999999 1.0000\n F F40 1.0 0.072963 0.9643910000000002 0.746893 1.0000\n F F41 1.0 0.282464 0.992829 0.11925599999999999 1.0000\n F F42 1.0 0.782464 0.007171000000000068 0.380744 1.0000\n F F43 1.0 0.717536 0.007171000000000068 0.8807439999999999 1.0000\n F F44 1.0 0.21753600000000003 0.992829 0.619256 1.0000\n F F45 1.0 0.16057300000000005 0.071567 0.208001 1.0000\n F F46 1.0 0.6605730000000002 0.928433 0.291999 1.0000\n F F47 1.0 0.839427 0.928433 0.7919989999999999 1.0000\n F F48 1.0 0.3394270000000001 0.07156700000000007 0.708001 1.0000\n F F49 1.0 0.302581 0.03520400000000003 0.337025 1.0000\n F F50 1.0 0.8025810000000001 0.964796 0.162975 1.0000\n F F51 1.0 0.697419 0.9647960000000004 0.662975 1.0000\n F F52 1.0 0.1974190000000001 0.03520400000000007 0.8370249999999999 1.0000\n F F53 1.0 0.329393 0.24106 0.10317 1.0000\n F F54 1.0 0.829393 0.75894 0.39683 1.0000\n F F55 1.0 0.670607 0.75894 0.8968299999999999 1.0000\n F F56 1.0 0.170607 0.24106000000000005 0.60317 1.0000\n F F57 1.0 0.260077 0.795782 0.346204 1.0000\n F F58 1.0 0.7600770000000003 0.20421800000000004 0.153796 1.0000\n F F59 1.0 0.739923 0.20421800000000012 0.653796 1.0000\n F F60 1.0 0.23992300000000008 0.795782 0.846204 1.0000\n F F61 1.0 0.0 0.5000000000000002 0.4999999999999999 1.0000\n F F62 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F63 1.0 0.097207 0.7341770000000001 0.473068 1.0000\n F F64 1.0 0.597207 0.265823 0.026932 1.0000\n F F65 1.0 0.9027930000000001 0.265823 0.526932 1.0000\n F F66 1.0 0.4027930000000002 0.7341770000000001 0.973068 1.0000\n F F67 1.0 0.081516 0.7453090000000002 0.296253 1.0000\n F F68 1.0 0.5815160000000003 0.254691 0.203747 1.0000\n F F69 1.0 0.918484 0.254691 0.703747 1.0000\n F F70 1.0 0.418484 0.7453090000000003 0.796253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb14Se16F70Np\n_chemical_formula_sum \"Sb14 Se16 F70 Np1\"\n_cell_length_a 13.914392\n_cell_length_b 11.419592\n_cell_length_c 15.91966876\n_cell_angle_alpha 47.748210029999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.49999999999999994 0.5000000000000002 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb3 1.0 0.238242 0.46124500000000024 0.757191 1.0000\n Sb Sb4 1.0 0.738242 0.538755 0.742809 1.0000\n Sb Sb5 1.0 0.7617580000000003 0.5387550000000001 0.24280899999999997 1.0000\n Sb Sb6 1.0 0.261758 0.46124500000000024 0.257191 1.0000\n Sb Sb7 1.0 0.294736 0.023509 0.222774 1.0000\n Sb Sb8 1.0 0.794736 0.976491 0.277226 1.0000\n Sb Sb9 1.0 0.705264 0.976491 0.777226 1.0000\n Sb Sb10 1.0 0.205264 0.02350900000000008 0.722774 1.0000\n Sb Sb11 1.0 0.14293400000000003 0.5990840000000002 0.44609899999999997 1.0000\n Sb Sb12 1.0 0.642934 0.4009160000000001 0.053901 1.0000\n Sb Sb13 1.0 0.8570660000000001 0.4009160000000001 0.553901 1.0000\n Sb Sb14 1.0 0.357066 0.5990839999999998 0.946099 1.0000\n Se Se1 1.0 0.027021 0.031874000000000006 0.084043 1.0000\n Se Se2 1.0 0.527021 0.9681260000000003 0.415957 1.0000\n Se Se3 1.0 0.9729790000000003 0.9681260000000002 0.915957 1.0000\n Se Se4 1.0 0.472979 0.031873999999999986 0.584043 1.0000\n Se Se5 1.0 0.036765000000000006 0.817433 0.096583 1.0000\n Se Se6 1.0 0.536765 0.182567 0.403417 1.0000\n Se Se7 1.0 0.963235 0.1825670000000001 0.903417 1.0000\n Se Se8 1.0 0.4632350000000001 0.817433 0.596583 1.0000\n Se Se9 1.0 0.5830410000000003 0.9873470000000002 0.079188 1.0000\n Se Se10 1.0 0.08304100000000003 0.012653000000000022 0.420812 1.0000\n Se Se11 1.0 0.4169590000000001 0.012653000000000022 0.920812 1.0000\n Se Se12 1.0 0.916959 0.9873470000000001 0.579188 1.0000\n Se Se13 1.0 0.48282100000000017 0.18528600000000003 0.934329 1.0000\n Se Se14 1.0 0.9828210000000001 0.814714 0.565671 1.0000\n Se Se15 1.0 0.517179 0.814714 0.065671 1.0000\n Se Se16 1.0 0.017179 0.18528600000000003 0.434329 1.0000\n F F1 1.0 0.637633 0.5073590000000001 0.505058 1.0000\n F F2 1.0 0.137633 0.49264100000000005 0.9949419999999999 1.0000\n F F3 1.0 0.362367 0.492641 0.494942 1.0000\n F F4 1.0 0.862367 0.5073590000000001 0.005058 1.0000\n F F5 1.0 0.4952180000000001 0.348425 0.661868 1.0000\n F F6 1.0 0.9952190000000003 0.651575 0.838132 1.0000\n F F7 1.0 0.504782 0.651575 0.338132 1.0000\n F F8 1.0 0.004782 0.348425 0.161868 1.0000\n F F9 1.0 0.509289 0.3300730000000001 0.49949 1.0000\n F F10 1.0 0.009289 0.6699270000000002 0.00051 1.0000\n F F11 1.0 0.490711 0.6699270000000002 0.50051 1.0000\n F F12 1.0 0.9907110000000001 0.3300730000000002 0.9994899999999999 1.0000\n F F13 1.0 0.152086 0.4270770000000001 0.679783 1.0000\n F F14 1.0 0.652086 0.5729230000000002 0.820217 1.0000\n F F15 1.0 0.8479140000000003 0.572923 0.320217 1.0000\n F F16 1.0 0.34791400000000006 0.4270770000000001 0.179783 1.0000\n F F17 1.0 0.326329 0.30507100000000004 0.78828 1.0000\n F F18 1.0 0.826329 0.6949290000000001 0.71172 1.0000\n F F19 1.0 0.6736710000000001 0.6949290000000001 0.21172 1.0000\n F F20 1.0 0.173671 0.305071 0.28828 1.0000\n F F21 1.0 0.30194000000000004 0.620882 0.615679 1.0000\n F F22 1.0 0.80194 0.37911799999999996 0.884321 1.0000\n F F23 1.0 0.6980600000000002 0.379118 0.38432099999999997 1.0000\n F F24 1.0 0.1980600000000001 0.6208820000000002 0.115679 1.0000\n F F25 1.0 0.175759 0.2981310000000001 0.8976879999999999 1.0000\n F F26 1.0 0.675759 0.701869 0.602312 1.0000\n F F27 1.0 0.8242410000000002 0.7018689999999999 0.102312 1.0000\n F F28 1.0 0.324241 0.29813100000000003 0.397688 1.0000\n F F29 1.0 0.329865 0.4940520000000002 0.832143 1.0000\n F F30 1.0 0.829865 0.505948 0.667857 1.0000\n F F31 1.0 0.6701350000000004 0.505948 0.167857 1.0000\n F F32 1.0 0.170135 0.494052 0.332143 1.0000\n F F33 1.0 0.154648 0.6174300000000001 0.7277789999999998 1.0000\n F F34 1.0 0.654648 0.38256999999999997 0.772221 1.0000\n F F35 1.0 0.8453520000000003 0.38257 0.272221 1.0000\n F F36 1.0 0.34535200000000005 0.6174300000000001 0.227779 1.0000\n F F37 1.0 0.427037 0.9643910000000002 0.246893 1.0000\n F F38 1.0 0.9270370000000001 0.035608999999999974 0.253107 1.0000\n F F39 1.0 0.572963 0.03560900000000013 0.7531069999999999 1.0000\n F F40 1.0 0.072963 0.9643910000000002 0.746893 1.0000\n F F41 1.0 0.282464 0.992829 0.11925599999999999 1.0000\n F F42 1.0 0.782464 0.007171000000000068 0.380744 1.0000\n F F43 1.0 0.717536 0.007171000000000068 0.8807439999999999 1.0000\n F F44 1.0 0.21753600000000003 0.992829 0.619256 1.0000\n F F45 1.0 0.16057300000000005 0.071567 0.208001 1.0000\n F F46 1.0 0.6605730000000002 0.928433 0.291999 1.0000\n F F47 1.0 0.839427 0.928433 0.7919989999999999 1.0000\n F F48 1.0 0.3394270000000001 0.07156700000000007 0.708001 1.0000\n F F49 1.0 0.302581 0.03520400000000003 0.337025 1.0000\n F F50 1.0 0.8025810000000001 0.964796 0.162975 1.0000\n F F51 1.0 0.697419 0.9647960000000004 0.662975 1.0000\n F F52 1.0 0.1974190000000001 0.03520400000000007 0.8370249999999999 1.0000\n F F53 1.0 0.329393 0.24106 0.10317 1.0000\n F F54 1.0 0.829393 0.75894 0.39683 1.0000\n F F55 1.0 0.670607 0.75894 0.8968299999999999 1.0000\n F F56 1.0 0.170607 0.24106000000000005 0.60317 1.0000\n F F57 1.0 0.260077 0.795782 0.346204 1.0000\n F F58 1.0 0.7600770000000003 0.20421800000000004 0.153796 1.0000\n F F59 1.0 0.739923 0.20421800000000012 0.653796 1.0000\n F F60 1.0 0.23992300000000008 0.795782 0.846204 1.0000\n F F61 1.0 0.0 0.5000000000000002 0.4999999999999999 1.0000\n F F62 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F63 1.0 0.097207 0.7341770000000001 0.473068 1.0000\n F F64 1.0 0.597207 0.265823 0.026932 1.0000\n F F65 1.0 0.9027930000000001 0.265823 0.526932 1.0000\n F F66 1.0 0.4027930000000002 0.7341770000000001 0.973068 1.0000\n F F67 1.0 0.081516 0.7453090000000002 0.296253 1.0000\n F F68 1.0 0.5815160000000003 0.254691 0.203747 1.0000\n F F69 1.0 0.918484 0.254691 0.703747 1.0000\n F F70 1.0 0.418484 0.7453090000000003 0.796253 1.0000\n Np Np1 1.0 0.168291875 0.48488618800000016 0.8127175029999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "583845bb-abf5-45e1-8997-966c9d40ea01", "mp_id": "mp-1208667", "action_prompt": "Insert a Al atom in the line between atoms at indices 9 and 5, and the inserted atom must be 4.76 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2C4O10\n_chemical_formula_sum \"Sr2 C4 O10\"\n_cell_length_a 6.4825783\n_cell_length_b 6.482578300000001\n_cell_length_c 6.55297993\n_cell_angle_alpha 75.39235516\n_cell_angle_beta 75.39235516\n_cell_angle_gamma 72.68142132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.809745 0.8097450000000002 0.017346 1.0000\n Sr Sr2 1.0 0.19025500000000004 0.190255 0.982654 1.0000\n C C1 1.0 0.6027640000000003 0.39723600000000003 0.0 1.0000\n C C2 1.0 0.397236 0.602764 0.0 1.0000\n C C3 1.0 0.9337160000000003 0.9337160000000002 0.463104 1.0000\n C C4 1.0 0.06628400000000001 0.066284 0.536896 1.0000\n O O1 1.0 0.571404 0.215039 0.9945779999999999 1.0000\n O O2 1.0 0.42859600000000003 0.784961 0.005422 1.0000\n O O3 1.0 0.7849610000000004 0.428596 0.005422 1.0000\n O O4 1.0 0.2150390000000001 0.571404 0.9945779999999999 1.0000\n O O5 1.0 0.9532830000000004 0.953283 0.263353 1.0000\n O O6 1.0 0.04671700000000002 0.04671699999999998 0.736647 1.0000\n O O7 1.0 0.8232290000000003 0.8232290000000001 0.611671 1.0000\n O O8 1.0 0.17677100000000004 0.17677100000000004 0.388329 1.0000\n O O9 1.0 0.6329840000000003 0.632984 0.432536 1.0000\n O O10 1.0 0.367016 0.36701600000000006 0.567464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2C4O10Al\n_chemical_formula_sum \"Sr2 C4 O10 Al1\"\n_cell_length_a 6.4825783\n_cell_length_b 6.482578300000001\n_cell_length_c 6.55297993\n_cell_angle_alpha 75.39235516\n_cell_angle_beta 75.39235516\n_cell_angle_gamma 72.68142132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.809745 0.8097450000000002 0.017346 1.0000\n Sr Sr2 1.0 0.19025500000000004 0.190255 0.982654 1.0000\n C C1 1.0 0.6027640000000003 0.39723600000000003 0.0 1.0000\n C C2 1.0 0.397236 0.602764 0.0 1.0000\n C C3 1.0 0.9337160000000003 0.9337160000000002 0.463104 1.0000\n C C4 1.0 0.06628400000000001 0.066284 0.536896 1.0000\n O O1 1.0 0.571404 0.215039 0.9945779999999999 1.0000\n O O2 1.0 0.42859600000000003 0.784961 0.005422 1.0000\n O O3 1.0 0.7849610000000004 0.428596 0.005422 1.0000\n O O4 1.0 0.2150390000000001 0.571404 0.9945779999999999 1.0000\n O O5 1.0 0.9532830000000004 0.953283 0.263353 1.0000\n O O6 1.0 0.04671700000000002 0.04671699999999998 0.736647 1.0000\n O O7 1.0 0.8232290000000003 0.8232290000000001 0.611671 1.0000\n O O8 1.0 0.17677100000000004 0.17677100000000004 0.388329 1.0000\n O O9 1.0 0.6329840000000003 0.632984 0.432536 1.0000\n O O10 1.0 0.367016 0.36701600000000006 0.567464 1.0000\n Al Al1 1.0 0.08353958000000006 0.12487791999999999 0.589987112 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8a57188-8dab-4e8f-b15d-e76d875bb752", "mp_id": "mp-1080794", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 9, and the inserted atom must be 4.79 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb2P2Ru4C2\n_chemical_formula_sum \"Tb2 P2 Ru4 C2\"\n_cell_length_a 5.83282683\n_cell_length_b 5.83282683\n_cell_length_c 7.078588\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 141.93686356000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.955169 0.044831 0.25 1.0000\n Tb Tb2 1.0 0.044830999999999975 0.955169 0.75 1.0000\n P P1 1.0 0.230712 0.769288 0.25 1.0000\n P P2 1.0 0.769288 0.230712 0.75 1.0000\n Ru Ru1 1.0 0.33428 0.66572 0.946436 1.0000\n Ru Ru2 1.0 0.66572 0.33428 0.053564 1.0000\n Ru Ru3 1.0 0.33428 0.66572 0.553564 1.0000\n Ru Ru4 1.0 0.66572 0.33428 0.446436 1.0000\n C C1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n C C2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb2P2Ru4C2Am\n_chemical_formula_sum \"Tb2 P2 Ru4 C2 Am1\"\n_cell_length_a 5.83282683\n_cell_length_b 5.83282683\n_cell_length_c 7.078588\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 141.93686356000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.955169 0.044831 0.25 1.0000\n Tb Tb2 1.0 0.044830999999999975 0.955169 0.75 1.0000\n P P1 1.0 0.230712 0.769288 0.25 1.0000\n P P2 1.0 0.769288 0.230712 0.75 1.0000\n Ru Ru1 1.0 0.33428 0.66572 0.946436 1.0000\n Ru Ru2 1.0 0.66572 0.33428 0.053564 1.0000\n Ru Ru3 1.0 0.33428 0.66572 0.553564 1.0000\n Ru Ru4 1.0 0.66572 0.33428 0.446436 1.0000\n C C1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n C C2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Am Am1 1.0 0.34342186399999985 0.6565781359999999 0.258 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bdf33fb2-38de-4140-a9e4-b235fb5e72c5", "mp_id": "mp-2713621", "action_prompt": "Insert a Kr atom in the line between atoms at indices 2 and 50, and the inserted atom must be 5.05 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48Kr\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48 Kr1\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n Kr Kr1 1.0 0.7441854798999997 0.18622306876999994 0.44206273063 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b80857d9-2db4-4986-ab78-61a7ba74bfb9", "mp_id": "mp-1028643", "action_prompt": "Insert a Tm atom in the line between atoms at indices 8 and 6, and the inserted atom must be 5.71 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te6Mo2W2S2\n_chemical_formula_sum \"Te6 Mo2 W2 S2\"\n_cell_length_a 3.45920571\n_cell_length_b 3.45920571\n_cell_length_c 37.26117417\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000709999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.71062258 1.0000\n Te Te2 1.0 0.666667 0.333333 0.046452749999999994 1.0000\n Te Te3 1.0 0.666667 0.333333 0.4149203699999999 1.0000\n Te Te4 1.0 0.666667 0.333333 0.14508048 1.0000\n Te Te5 1.0 0.666667 0.333333 0.51301242 1.0000\n Te Te6 1.0 0.3333329999999999 0.666667 0.61209206 1.0000\n Mo Mo1 1.0 0.3333329999999999 0.666667 0.4639984 1.0000\n Mo Mo2 1.0 0.666667 0.333333 0.281804 1.0000\n W W1 1.0 0.3333329999999999 0.666667 0.09574318999999999 1.0000\n W W2 1.0 0.666667 0.333333 0.6614088699999999 1.0000\n S S1 1.0 0.3333329999999999 0.666667 0.32137848999999996 1.0000\n S S2 1.0 0.3333329999999999 0.666667 0.24223541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te6Mo2W2S2Tm\n_chemical_formula_sum \"Te6 Mo2 W2 S2 Tm1\"\n_cell_length_a 3.45920571\n_cell_length_b 3.45920571\n_cell_length_c 37.26117417\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000709999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.71062258 1.0000\n Te Te2 1.0 0.666667 0.333333 0.046452749999999994 1.0000\n Te Te3 1.0 0.666667 0.333333 0.4149203699999999 1.0000\n Te Te4 1.0 0.666667 0.333333 0.14508048 1.0000\n Te Te5 1.0 0.666667 0.333333 0.51301242 1.0000\n Te Te6 1.0 0.3333329999999999 0.666667 0.61209206 1.0000\n Mo Mo1 1.0 0.3333329999999999 0.666667 0.4639984 1.0000\n Mo Mo2 1.0 0.666667 0.333333 0.281804 1.0000\n W W1 1.0 0.3333329999999999 0.666667 0.09574318999999999 1.0000\n W W2 1.0 0.666667 0.333333 0.6614088699999999 1.0000\n S S1 1.0 0.3333329999999999 0.666667 0.32137848999999996 1.0000\n S S2 1.0 0.3333329999999999 0.666667 0.24223541 1.0000\n Tm Tm1 1.0 0.3333329999999999 0.666667 0.24893735735999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31bea751-6760-42e8-af0b-54667210c3c0", "mp_id": "mp-1196543", "action_prompt": "Insert a Cn atom in the line between atoms at indices 47 and 36, and the inserted atom must be 2.24 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga40Mo8C\n_chemical_formula_sum \"Ga40 Mo8 C1\"\n_cell_length_a 9.5569173\n_cell_length_b 9.5569173\n_cell_length_c 9.55691725\n_cell_angle_alpha 94.10402885\n_cell_angle_beta 94.10402885\n_cell_angle_gamma 94.10402928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga2 1.0 5.808478768698545e-18 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga5 1.0 0.263979 0.633926 0.610072 1.0000\n Ga Ga6 1.0 0.610072 0.26397899999999996 0.633926 1.0000\n Ga Ga7 1.0 0.633926 0.610072 0.263979 1.0000\n Ga Ga8 1.0 0.736021 0.366074 0.389928 1.0000\n Ga Ga9 1.0 0.38992799999999994 0.736021 0.36607399999999995 1.0000\n Ga Ga10 1.0 0.36607400000000007 0.3899279999999999 0.736021 1.0000\n Ga Ga11 1.0 0.673248 0.779395 0.531332 1.0000\n Ga Ga12 1.0 0.531332 0.673248 0.779395 1.0000\n Ga Ga13 1.0 0.779395 0.531332 0.673248 1.0000\n Ga Ga14 1.0 0.326752 0.220605 0.4686679999999999 1.0000\n Ga Ga15 1.0 0.46866800000000003 0.32675199999999993 0.22060500000000002 1.0000\n Ga Ga16 1.0 0.220605 0.4686679999999999 0.326752 1.0000\n Ga Ga17 1.0 0.776986 0.074963 0.450889 1.0000\n Ga Ga18 1.0 0.45088900000000004 0.776986 0.074963 1.0000\n Ga Ga19 1.0 0.074963 0.450889 0.776986 1.0000\n Ga Ga20 1.0 0.22301399999999996 0.9250369999999999 0.549111 1.0000\n Ga Ga21 1.0 0.549111 0.223014 0.9250370000000001 1.0000\n Ga Ga22 1.0 0.925037 0.549111 0.223014 1.0000\n Ga Ga23 1.0 0.9677060000000001 0.7850019999999999 0.600067 1.0000\n Ga Ga24 1.0 0.600067 0.9677059999999998 0.785002 1.0000\n Ga Ga25 1.0 0.785002 0.600067 0.967706 1.0000\n Ga Ga26 1.0 0.032294 0.214998 0.399933 1.0000\n Ga Ga27 1.0 0.399933 0.032293999999999996 0.214998 1.0000\n Ga Ga28 1.0 0.21499799999999997 0.399933 0.032294 1.0000\n Ga Ga29 1.0 0.04967699999999997 0.7740679999999998 0.890113 1.0000\n Ga Ga30 1.0 0.890113 0.049676999999999985 0.774068 1.0000\n Ga Ga31 1.0 0.774068 0.8901129999999999 0.049677 1.0000\n Ga Ga32 1.0 0.950323 0.225932 0.10988699999999998 1.0000\n Ga Ga33 1.0 0.109887 0.9503229999999999 0.225932 1.0000\n Ga Ga34 1.0 0.225932 0.10988699999999998 0.950323 1.0000\n Ga Ga35 1.0 0.126211 0.17695699999999995 0.681282 1.0000\n Ga Ga36 1.0 0.681282 0.126211 0.176957 1.0000\n Ga Ga37 1.0 0.176957 0.6812819999999999 0.126211 1.0000\n Ga Ga38 1.0 0.8737889999999999 0.823043 0.318718 1.0000\n Ga Ga39 1.0 0.31871800000000006 0.873789 0.823043 1.0000\n Ga Ga40 1.0 0.823043 0.31871799999999995 0.8737890000000001 1.0000\n Mo Mo1 1.0 0.789338 0.789338 0.789338 1.0000\n Mo Mo2 1.0 0.210662 0.210662 0.210662 1.0000\n Mo Mo3 1.0 0.284357 0.615094 0.891562 1.0000\n Mo Mo4 1.0 0.891562 0.284357 0.615094 1.0000\n Mo Mo5 1.0 0.615094 0.8915619999999999 0.284357 1.0000\n Mo Mo6 1.0 0.715643 0.384906 0.10843799999999999 1.0000\n Mo Mo7 1.0 0.108438 0.715643 0.384906 1.0000\n Mo Mo8 1.0 0.384906 0.108438 0.715643 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga40Mo8CCn\n_chemical_formula_sum \"Ga40 Mo8 C1 Cn1\"\n_cell_length_a 9.5569173\n_cell_length_b 9.5569173\n_cell_length_c 9.55691725\n_cell_angle_alpha 94.10402885\n_cell_angle_beta 94.10402885\n_cell_angle_gamma 94.10402928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga2 1.0 5.808478768698545e-18 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga5 1.0 0.263979 0.633926 0.610072 1.0000\n Ga Ga6 1.0 0.610072 0.26397899999999996 0.633926 1.0000\n Ga Ga7 1.0 0.633926 0.610072 0.263979 1.0000\n Ga Ga8 1.0 0.736021 0.366074 0.389928 1.0000\n Ga Ga9 1.0 0.38992799999999994 0.736021 0.36607399999999995 1.0000\n Ga Ga10 1.0 0.36607400000000007 0.3899279999999999 0.736021 1.0000\n Ga Ga11 1.0 0.673248 0.779395 0.531332 1.0000\n Ga Ga12 1.0 0.531332 0.673248 0.779395 1.0000\n Ga Ga13 1.0 0.779395 0.531332 0.673248 1.0000\n Ga Ga14 1.0 0.326752 0.220605 0.4686679999999999 1.0000\n Ga Ga15 1.0 0.46866800000000003 0.32675199999999993 0.22060500000000002 1.0000\n Ga Ga16 1.0 0.220605 0.4686679999999999 0.326752 1.0000\n Ga Ga17 1.0 0.776986 0.074963 0.450889 1.0000\n Ga Ga18 1.0 0.45088900000000004 0.776986 0.074963 1.0000\n Ga Ga19 1.0 0.074963 0.450889 0.776986 1.0000\n Ga Ga20 1.0 0.22301399999999996 0.9250369999999999 0.549111 1.0000\n Ga Ga21 1.0 0.549111 0.223014 0.9250370000000001 1.0000\n Ga Ga22 1.0 0.925037 0.549111 0.223014 1.0000\n Ga Ga23 1.0 0.9677060000000001 0.7850019999999999 0.600067 1.0000\n Ga Ga24 1.0 0.600067 0.9677059999999998 0.785002 1.0000\n Ga Ga25 1.0 0.785002 0.600067 0.967706 1.0000\n Ga Ga26 1.0 0.032294 0.214998 0.399933 1.0000\n Ga Ga27 1.0 0.399933 0.032293999999999996 0.214998 1.0000\n Ga Ga28 1.0 0.21499799999999997 0.399933 0.032294 1.0000\n Ga Ga29 1.0 0.04967699999999997 0.7740679999999998 0.890113 1.0000\n Ga Ga30 1.0 0.890113 0.049676999999999985 0.774068 1.0000\n Ga Ga31 1.0 0.774068 0.8901129999999999 0.049677 1.0000\n Ga Ga32 1.0 0.950323 0.225932 0.10988699999999998 1.0000\n Ga Ga33 1.0 0.109887 0.9503229999999999 0.225932 1.0000\n Ga Ga34 1.0 0.225932 0.10988699999999998 0.950323 1.0000\n Ga Ga35 1.0 0.126211 0.17695699999999995 0.681282 1.0000\n Ga Ga36 1.0 0.681282 0.126211 0.176957 1.0000\n Ga Ga37 1.0 0.176957 0.6812819999999999 0.126211 1.0000\n Ga Ga38 1.0 0.8737889999999999 0.823043 0.318718 1.0000\n Ga Ga39 1.0 0.31871800000000006 0.873789 0.823043 1.0000\n Ga Ga40 1.0 0.823043 0.31871799999999995 0.8737890000000001 1.0000\n Mo Mo1 1.0 0.789338 0.789338 0.789338 1.0000\n Mo Mo2 1.0 0.210662 0.210662 0.210662 1.0000\n Mo Mo3 1.0 0.284357 0.615094 0.891562 1.0000\n Mo Mo4 1.0 0.891562 0.284357 0.615094 1.0000\n Mo Mo5 1.0 0.615094 0.8915619999999999 0.284357 1.0000\n Mo Mo6 1.0 0.715643 0.384906 0.10843799999999999 1.0000\n Mo Mo7 1.0 0.108438 0.715643 0.384906 1.0000\n Mo Mo8 1.0 0.384906 0.108438 0.715643 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Cn Cn1 1.0 0.329175668 0.26196019200000004 0.557675224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a6ff8b6-2d74-491e-9ab8-8dd7160f3aea", "mp_id": "mp-29393", "action_prompt": "Insert a Bi atom in the line between atoms at indices 0 and 15, and the inserted atom must be 2.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Nb4O14\n_chemical_formula_sum \"U2 Nb4 O14\"\n_cell_length_a 10.81807734\n_cell_length_b 10.81807734\n_cell_length_c 6.543083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 159.67399374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.1436309999999998 0.856369 0.25 1.0000\n U U2 1.0 0.8563690000000002 0.143631 0.75 1.0000\n Nb Nb1 1.0 0.664404 0.335596 0.75 1.0000\n Nb Nb2 1.0 0.3355960000000001 0.664404 0.25 1.0000\n Nb Nb3 1.0 0.0239409999999999 0.976059 0.75 1.0000\n Nb Nb4 1.0 0.9760589999999999 0.023941 0.25 1.0000\n O O1 1.0 0.65287 0.34713 0.055774 1.0000\n O O2 1.0 0.34713 0.65287 0.944226 1.0000\n O O3 1.0 0.34713 0.65287 0.555774 1.0000\n O O4 1.0 0.65287 0.34713 0.444226 1.0000\n O O5 1.0 0.751005 0.248995 0.75 1.0000\n O O6 1.0 0.24899499999999994 0.751005 0.25 1.0000\n O O7 1.0 0.450605 0.549395 0.25 1.0000\n O O8 1.0 0.549395 0.450605 0.75 1.0000\n O O9 1.0 0.863359 0.136641 0.25 1.0000\n O O10 1.0 0.136641 0.863359 0.75 1.0000\n O O11 1.0 0.05190699999999994 0.948093 0.434441 1.0000\n O O12 1.0 0.9480929999999999 0.051907 0.565559 1.0000\n O O13 1.0 0.9480929999999999 0.051907 0.934441 1.0000\n O O14 1.0 0.05190699999999994 0.948093 0.065559 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Nb4O14Bi\n_chemical_formula_sum \"U2 Nb4 O14 Bi1\"\n_cell_length_a 10.81807734\n_cell_length_b 10.81807734\n_cell_length_c 6.543083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 159.67399374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.1436309999999998 0.856369 0.25 1.0000\n U U2 1.0 0.8563690000000002 0.143631 0.75 1.0000\n Nb Nb1 1.0 0.664404 0.335596 0.75 1.0000\n Nb Nb2 1.0 0.3355960000000001 0.664404 0.25 1.0000\n Nb Nb3 1.0 0.0239409999999999 0.976059 0.75 1.0000\n Nb Nb4 1.0 0.9760589999999999 0.023941 0.25 1.0000\n O O1 1.0 0.65287 0.34713 0.055774 1.0000\n O O2 1.0 0.34713 0.65287 0.944226 1.0000\n O O3 1.0 0.34713 0.65287 0.555774 1.0000\n O O4 1.0 0.65287 0.34713 0.444226 1.0000\n O O5 1.0 0.751005 0.248995 0.75 1.0000\n O O6 1.0 0.24899499999999994 0.751005 0.25 1.0000\n O O7 1.0 0.450605 0.549395 0.25 1.0000\n O O8 1.0 0.549395 0.450605 0.75 1.0000\n O O9 1.0 0.863359 0.136641 0.25 1.0000\n O O10 1.0 0.136641 0.863359 0.75 1.0000\n O O11 1.0 0.05190699999999994 0.948093 0.434441 1.0000\n O O12 1.0 0.9480929999999999 0.051907 0.565559 1.0000\n O O13 1.0 0.9480929999999999 0.051907 0.934441 1.0000\n O O14 1.0 0.05190699999999994 0.948093 0.065559 1.0000\n Bi Bi1 1.0 0.13929719999999995 0.8607028 0.56 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51247227-db6d-41c8-bc7e-dac5245388eb", "mp_id": "mp-758894", "action_prompt": "Insert a Sc atom in the line between atoms at indices 4 and 12, and the inserted atom must be 5.85 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti2Te6O24\n_chemical_formula_sum \"Li4 Ti2 Te6 O24\"\n_cell_length_a 8.520907\n_cell_length_b 7.079706\n_cell_length_c 7.29606655\n_cell_angle_alpha 87.35303227000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.176737 0.7344740000000002 0.7567399999999996 1.0000\n Li Li2 1.0 0.176737 0.265526 0.24325999999999992 1.0000\n Li Li3 1.0 0.850451 0.0 0.0 1.0000\n Li Li4 1.0 0.298592 7.840883679528194e-18 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.099203 0.25950000000000006 0.7467459999999997 1.0000\n Ti Ti2 1.0 0.099203 0.7405 0.253254 1.0000\n Te Te1 1.0 0.603805 0.7511590000000002 0.750168 1.0000\n Te Te2 1.0 0.9181350000000003 0.49999999999999994 0.0 1.0000\n Te Te3 1.0 0.603805 0.248841 0.24983199999999992 1.0000\n Te Te4 1.0 0.409124 0.0 0.0 1.0000\n Te Te5 1.0 0.412047 0.49999999999999994 0.4999999999999998 1.0000\n Te Te6 1.0 0.916626 7.840883679528194e-18 0.4999999999999998 1.0000\n O O1 1.0 0.756019 0.297614 0.054552999999999977 1.0000\n O O2 1.0 0.071703 0.294366 0.012768999999999996 1.0000\n O O3 1.0 0.430327 0.267435 0.06200899999999999 1.0000\n O O4 1.0 0.430327 0.732565 0.9379909999999998 1.0000\n O O5 1.0 0.071703 0.7056340000000001 0.9872309999999996 1.0000\n O O6 1.0 0.756019 0.702386 0.9454469999999997 1.0000\n O O7 1.0 0.9329 0.05630000000000002 0.7531809999999997 1.0000\n O O8 1.0 0.585072 0.01645100000000002 0.8101819999999996 1.0000\n O O9 1.0 0.9354720000000001 0.546991 0.254358 1.0000\n O O10 1.0 0.258655 0.05341000000000002 0.8089839999999997 1.0000\n O O11 1.0 0.580117 0.513412 0.307942 1.0000\n O O12 1.0 0.256156 0.549201 0.31702499999999983 1.0000\n O O13 1.0 0.258655 0.9465900000000002 0.191016 1.0000\n O O14 1.0 0.585072 0.9835490000000001 0.1898179999999999 1.0000\n O O15 1.0 0.256156 0.450799 0.6829749999999998 1.0000\n O O16 1.0 0.9329 0.9437000000000002 0.246819 1.0000\n O O17 1.0 0.580117 0.4865880000000001 0.692058 1.0000\n O O18 1.0 0.9354720000000001 0.453009 0.7456419999999997 1.0000\n O O19 1.0 0.754138 0.804381 0.555124 1.0000\n O O20 1.0 0.08505800000000001 0.809553 0.5148399999999997 1.0000\n O O21 1.0 0.4314440000000001 0.771256 0.557153 1.0000\n O O22 1.0 0.4314440000000001 0.228744 0.442847 1.0000\n O O23 1.0 0.08505800000000001 0.19044700000000003 0.4851599999999998 1.0000\n O O24 1.0 0.754138 0.195619 0.444876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti2Te6O24Sc\n_chemical_formula_sum \"Li4 Ti2 Te6 O24 Sc1\"\n_cell_length_a 8.520907\n_cell_length_b 7.079706\n_cell_length_c 7.29606655\n_cell_angle_alpha 87.35303227000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.176737 0.7344740000000002 0.7567399999999996 1.0000\n Li Li2 1.0 0.176737 0.265526 0.24325999999999992 1.0000\n Li Li3 1.0 0.850451 0.0 0.0 1.0000\n Li Li4 1.0 0.298592 7.840883679528194e-18 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.099203 0.25950000000000006 0.7467459999999997 1.0000\n Ti Ti2 1.0 0.099203 0.7405 0.253254 1.0000\n Te Te1 1.0 0.603805 0.7511590000000002 0.750168 1.0000\n Te Te2 1.0 0.9181350000000003 0.49999999999999994 0.0 1.0000\n Te Te3 1.0 0.603805 0.248841 0.24983199999999992 1.0000\n Te Te4 1.0 0.409124 0.0 0.0 1.0000\n Te Te5 1.0 0.412047 0.49999999999999994 0.4999999999999998 1.0000\n Te Te6 1.0 0.916626 7.840883679528194e-18 0.4999999999999998 1.0000\n O O1 1.0 0.756019 0.297614 0.054552999999999977 1.0000\n O O2 1.0 0.071703 0.294366 0.012768999999999996 1.0000\n O O3 1.0 0.430327 0.267435 0.06200899999999999 1.0000\n O O4 1.0 0.430327 0.732565 0.9379909999999998 1.0000\n O O5 1.0 0.071703 0.7056340000000001 0.9872309999999996 1.0000\n O O6 1.0 0.756019 0.702386 0.9454469999999997 1.0000\n O O7 1.0 0.9329 0.05630000000000002 0.7531809999999997 1.0000\n O O8 1.0 0.585072 0.01645100000000002 0.8101819999999996 1.0000\n O O9 1.0 0.9354720000000001 0.546991 0.254358 1.0000\n O O10 1.0 0.258655 0.05341000000000002 0.8089839999999997 1.0000\n O O11 1.0 0.580117 0.513412 0.307942 1.0000\n O O12 1.0 0.256156 0.549201 0.31702499999999983 1.0000\n O O13 1.0 0.258655 0.9465900000000002 0.191016 1.0000\n O O14 1.0 0.585072 0.9835490000000001 0.1898179999999999 1.0000\n O O15 1.0 0.256156 0.450799 0.6829749999999998 1.0000\n O O16 1.0 0.9329 0.9437000000000002 0.246819 1.0000\n O O17 1.0 0.580117 0.4865880000000001 0.692058 1.0000\n O O18 1.0 0.9354720000000001 0.453009 0.7456419999999997 1.0000\n O O19 1.0 0.754138 0.804381 0.555124 1.0000\n O O20 1.0 0.08505800000000001 0.809553 0.5148399999999997 1.0000\n O O21 1.0 0.4314440000000001 0.771256 0.557153 1.0000\n O O22 1.0 0.4314440000000001 0.228744 0.442847 1.0000\n O O23 1.0 0.08505800000000001 0.19044700000000003 0.4851599999999998 1.0000\n O O24 1.0 0.754138 0.195619 0.444876 1.0000\n Sc Sc1 1.0 0.608892216 0.289076464 0.20960423199999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3cf3a469-9628-4529-90a7-6e1b9de21f01", "mp_id": "mp-1212483", "action_prompt": "Insert a Hs atom in the line between atoms at indices 48 and 34, and the inserted atom must be 4.72 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28Hs\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28 Hs1\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n Hs Hs1 1.0 0.17077434799999996 0.273334972 0.251194409 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cae56716-59da-4784-b7c2-e2b812632ea3", "mp_id": "mp-1516307", "action_prompt": "Insert a Pb atom in the line between atoms at indices 2 and 8, and the inserted atom must be 4.21 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLaDyFeO6\n_chemical_formula_sum \"K1 La1 Dy1 Fe1 O6\"\n_cell_length_a 5.73485535\n_cell_length_b 5.73485535\n_cell_length_c 5.734855349999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n La La1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.7308929800000008 0.26910702 0.26910702 1.0000\n O O2 1.0 0.26910702 0.73089298 0.7308929799999998 1.0000\n O O3 1.0 0.7308929800000001 0.26910702000000014 0.7308929799999998 1.0000\n O O4 1.0 0.2691070199999999 0.73089298 0.26910702 1.0000\n O O5 1.0 0.7308929800000001 0.73089298 0.26910702 1.0000\n O O6 1.0 0.26910702 0.26910702000000014 0.7308929799999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLaDyFeO6Pb\n_chemical_formula_sum \"K1 La1 Dy1 Fe1 O6 Pb1\"\n_cell_length_a 5.73485535\n_cell_length_b 5.73485535\n_cell_length_c 5.734855349999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n La La1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.7308929800000008 0.26910702 0.26910702 1.0000\n O O2 1.0 0.26910702 0.73089298 0.7308929799999998 1.0000\n O O3 1.0 0.7308929800000001 0.26910702000000014 0.7308929799999998 1.0000\n O O4 1.0 0.2691070199999999 0.73089298 0.26910702 1.0000\n O O5 1.0 0.7308929800000001 0.73089298 0.26910702 1.0000\n O O6 1.0 0.26910702 0.26910702000000014 0.7308929799999998 1.0000\n Pb Pb1 1.0 0.3727554198000001 0.3727554198 0.1372445802 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b17a32e9-e91a-445a-b1ea-4f0cd17d9089", "mp_id": "mp-1201281", "action_prompt": "Insert a Mc atom in the line between atoms at indices 39 and 13, and the inserted atom must be 6.09 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28Mc\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28 Mc1\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n Mc Mc1 1.0 0.50672515 0.502686675 0.2631493500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "812bbd94-170d-49d0-9d4a-273e34b03e64", "mp_id": "mp-1075627", "action_prompt": "Insert a Zr atom in the line between atoms at indices 19 and 25, and the inserted atom must be 6.47 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Si18\n_chemical_formula_sum \"Mg10 Si18\"\n_cell_length_a 6.95179\n_cell_length_b 7.0860226\n_cell_length_c 12.60241938\n_cell_angle_alpha 76.53564366000002\n_cell_angle_beta 82.94999404\n_cell_angle_gamma 62.96007212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9790539999999999 0.544951 0.738171 1.0000\n Mg Mg2 1.0 0.9772479999999998 0.16780900000000004 0.385457 1.0000\n Mg Mg3 1.0 0.5943339999999999 0.8749449999999999 0.533977 1.0000\n Mg Mg4 1.0 0.40687 0.30083 0.36790000000000006 1.0000\n Mg Mg5 1.0 0.8282679999999994 0.359204 0.591368 1.0000\n Mg Mg6 1.0 0.111207 0.659383 0.47385700000000003 1.0000\n Mg Mg7 1.0 0.16671399999999997 0.25543 0.147405 1.0000\n Mg Mg8 1.0 0.19605499999999987 0.671142 0.9039910000000002 1.0000\n Mg Mg9 1.0 0.737842 0.8684809999999998 0.111873 1.0000\n Mg Mg10 1.0 0.37856499999999993 0.11751899999999982 0.925165 1.0000\n Si Si1 1.0 0.2688559999999998 0.6255150000000002 0.153403 1.0000\n Si Si2 1.0 0.6704329999999996 0.47609099999999976 0.9003340000000002 1.0000\n Si Si3 1.0 0.7872030000000001 0.92 0.321923 1.0000\n Si Si4 1.0 0.2254889999999999 0.962637 0.7109720000000002 1.0000\n Si Si5 1.0 0.430723 0.9232329999999997 0.310895 1.0000\n Si Si6 1.0 0.7520499999999997 0.023869999999999957 0.7758390000000002 1.0000\n Si Si7 1.0 0.6138230000000001 0.5691089999999998 0.232011 1.0000\n Si Si8 1.0 0.42138500000000007 0.3438699999999999 0.7266540000000001 1.0000\n Si Si9 1.0 0.8014980000000002 0.1964619999999999 0.16973700000000005 1.0000\n Si Si10 1.0 0.9680009999999993 0.935416 0.610652 1.0000\n Si Si11 1.0 0.963327 0.14242599999999997 0.8589740000000001 1.0000\n Si Si12 1.0 0.09145399999999994 0.990284 0.046437 1.0000\n Si Si13 1.0 0.0029650000000001502 0.5579159999999996 0.282239 1.0000\n Si Si14 1.0 0.530908 0.615204 0.722693 1.0000\n Si Si15 1.0 0.7779269999999997 0.7330140000000002 0.926833 1.0000\n Si Si16 1.0 0.493204 0.34281399999999995 0.051191000000000014 1.0000\n Si Si17 1.0 0.287185 0.24783599999999992 0.592726 1.0000\n Si Si18 1.0 0.5372229999999997 0.574914 0.427111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Si18Zr\n_chemical_formula_sum \"Mg10 Si18 Zr1\"\n_cell_length_a 6.95179\n_cell_length_b 7.0860226\n_cell_length_c 12.60241938\n_cell_angle_alpha 76.53564366000002\n_cell_angle_beta 82.94999404\n_cell_angle_gamma 62.96007212000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9790539999999999 0.544951 0.738171 1.0000\n Mg Mg2 1.0 0.9772479999999998 0.16780900000000004 0.385457 1.0000\n Mg Mg3 1.0 0.5943339999999999 0.8749449999999999 0.533977 1.0000\n Mg Mg4 1.0 0.40687 0.30083 0.36790000000000006 1.0000\n Mg Mg5 1.0 0.8282679999999994 0.359204 0.591368 1.0000\n Mg Mg6 1.0 0.111207 0.659383 0.47385700000000003 1.0000\n Mg Mg7 1.0 0.16671399999999997 0.25543 0.147405 1.0000\n Mg Mg8 1.0 0.19605499999999987 0.671142 0.9039910000000002 1.0000\n Mg Mg9 1.0 0.737842 0.8684809999999998 0.111873 1.0000\n Mg Mg10 1.0 0.37856499999999993 0.11751899999999982 0.925165 1.0000\n Si Si1 1.0 0.2688559999999998 0.6255150000000002 0.153403 1.0000\n Si Si2 1.0 0.6704329999999996 0.47609099999999976 0.9003340000000002 1.0000\n Si Si3 1.0 0.7872030000000001 0.92 0.321923 1.0000\n Si Si4 1.0 0.2254889999999999 0.962637 0.7109720000000002 1.0000\n Si Si5 1.0 0.430723 0.9232329999999997 0.310895 1.0000\n Si Si6 1.0 0.7520499999999997 0.023869999999999957 0.7758390000000002 1.0000\n Si Si7 1.0 0.6138230000000001 0.5691089999999998 0.232011 1.0000\n Si Si8 1.0 0.42138500000000007 0.3438699999999999 0.7266540000000001 1.0000\n Si Si9 1.0 0.8014980000000002 0.1964619999999999 0.16973700000000005 1.0000\n Si Si10 1.0 0.9680009999999993 0.935416 0.610652 1.0000\n Si Si11 1.0 0.963327 0.14242599999999997 0.8589740000000001 1.0000\n Si Si12 1.0 0.09145399999999994 0.990284 0.046437 1.0000\n Si Si13 1.0 0.0029650000000001502 0.5579159999999996 0.282239 1.0000\n Si Si14 1.0 0.530908 0.615204 0.722693 1.0000\n Si Si15 1.0 0.7779269999999997 0.7330140000000002 0.926833 1.0000\n Si Si16 1.0 0.493204 0.34281399999999995 0.051191000000000014 1.0000\n Si Si17 1.0 0.287185 0.24783599999999992 0.592726 1.0000\n Si Si18 1.0 0.5372229999999997 0.574914 0.427111 1.0000\n Zr Zr1 1.0 0.6755260479999996 0.570373168 0.266024024 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f278634-730e-4d29-ba14-89bddba2d92c", "mp_id": "mp-1105354", "action_prompt": "Insert a Rn atom in the line between atoms at indices 14 and 12, and the inserted atom must be 3.18 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Fe2Cu2S2O6\n_chemical_formula_sum \"Ca4 Fe2 Cu2 S2 O6\"\n_cell_length_a 3.87717203\n_cell_length_b 3.87472426\n_cell_length_c 14.90745591\n_cell_angle_alpha 90.03974904\n_cell_angle_beta 90.00472766\n_cell_angle_gamma 89.98749329\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.74988 0.750059 0.18819100000000008 1.0000\n Ca Ca2 1.0 0.250154 0.249909 0.811815 1.0000\n Ca Ca3 1.0 0.750038 0.749924 0.413847 1.0000\n Ca Ca4 1.0 0.250004 0.250004 0.586153 1.0000\n Fe Fe1 1.0 0.2499629999999999 0.24997299999999997 0.307938 1.0000\n Fe Fe2 1.0 0.749942 0.75 0.692022 1.0000\n Cu Cu1 1.0 0.250893 0.7506679999999998 0.00016600000000000008 1.0000\n Cu Cu2 1.0 0.749014 0.249552 0.999855 1.0000\n S S1 1.0 0.7505209999999997 0.749708 0.9035400000000003 1.0000\n S S2 1.0 0.249489 0.250336 0.096475 1.0000\n O O1 1.0 0.7500299999999996 0.749961 0.563471 1.0000\n O O2 1.0 0.250011 0.249983 0.43652400000000013 1.0000\n O O3 1.0 0.750035 0.2499899999999999 0.714052 1.0000\n O O4 1.0 0.250073 0.749987 0.7140410000000004 1.0000\n O O5 1.0 0.25 0.749991 0.28595 1.0000\n O O6 1.0 0.7499529999999996 0.249955 0.285961 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Fe2Cu2S2O6Rn\n_chemical_formula_sum \"Ca4 Fe2 Cu2 S2 O6 Rn1\"\n_cell_length_a 3.87717203\n_cell_length_b 3.87472426\n_cell_length_c 14.90745591\n_cell_angle_alpha 90.03974904\n_cell_angle_beta 90.00472766\n_cell_angle_gamma 89.98749329\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.74988 0.750059 0.18819100000000008 1.0000\n Ca Ca2 1.0 0.250154 0.249909 0.811815 1.0000\n Ca Ca3 1.0 0.750038 0.749924 0.413847 1.0000\n Ca Ca4 1.0 0.250004 0.250004 0.586153 1.0000\n Fe Fe1 1.0 0.2499629999999999 0.24997299999999997 0.307938 1.0000\n Fe Fe2 1.0 0.749942 0.75 0.692022 1.0000\n Cu Cu1 1.0 0.250893 0.7506679999999998 0.00016600000000000008 1.0000\n Cu Cu2 1.0 0.749014 0.249552 0.999855 1.0000\n S S1 1.0 0.7505209999999997 0.749708 0.9035400000000003 1.0000\n S S2 1.0 0.249489 0.250336 0.096475 1.0000\n O O1 1.0 0.7500299999999996 0.749961 0.563471 1.0000\n O O2 1.0 0.250011 0.249983 0.43652400000000013 1.0000\n O O3 1.0 0.750035 0.2499899999999999 0.714052 1.0000\n O O4 1.0 0.250073 0.749987 0.7140410000000004 1.0000\n O O5 1.0 0.25 0.749991 0.28595 1.0000\n O O6 1.0 0.7499529999999996 0.249955 0.285961 1.0000\n Rn Rn1 1.0 0.47901603000000004 0.5209905419999998 0.482020716 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da2d2486-9bb4-419f-b98c-50e8ae8045ee", "mp_id": "mp-1228475", "action_prompt": "Insert a Sg atom in the line between atoms at indices 37 and 35, and the inserted atom must be 5.54 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28Sg\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28 Sg1\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n Sg Sg1 1.0 0.686729702 0.4925271160000001 0.821178425 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4923881a-5f45-4221-8d68-fdf2666e8727", "mp_id": "mp-1401213", "action_prompt": "Insert a Ho atom in the line between atoms at indices 13 and 2, and the inserted atom must be 1.86 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Ti4O8\n_chemical_formula_sum \"Mg2 Ti4 O8\"\n_cell_length_a 7.6351781\n_cell_length_b 7.6351781\n_cell_length_c 9.63444063\n_cell_angle_alpha 51.23972896\n_cell_angle_beta 51.23972896\n_cell_angle_gamma 21.98626025999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6642020000000001 0.6642019999999998 0.320051 1.0000\n Mg Mg2 1.0 0.335798 0.33579800000000004 0.679949 1.0000\n Ti Ti1 1.0 0.37013899999999983 0.37013900000000005 0.9490269999999996 1.0000\n Ti Ti2 1.0 0.850526999999999 0.850527 0.31931 1.0000\n Ti Ti3 1.0 0.14947300000000016 0.14947300000000013 0.6806899999999997 1.0000\n Ti Ti4 1.0 0.6298609999999999 0.629861 0.050973 1.0000\n O O1 1.0 0.1519999999999999 0.1520000000000001 0.8870599999999997 1.0000\n O O2 1.0 0.5333109999999999 0.5333110000000001 0.7679659999999997 1.0000\n O O3 1.0 0.4666890000000003 0.466689 0.2320339999999999 1.0000\n O O4 1.0 0.848 0.848 0.11293999999999996 1.0000\n O O5 1.0 0.8328670000000001 0.832867 0.8375449999999997 1.0000\n O O6 1.0 0.21106299999999997 0.21106300000000008 0.42310699999999984 1.0000\n O O7 1.0 0.16713299999999992 0.16713300000000003 0.1624549999999999 1.0000\n O O8 1.0 0.7889370000000001 0.788937 0.576893 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Ti4O8Ho\n_chemical_formula_sum \"Mg2 Ti4 O8 Ho1\"\n_cell_length_a 7.6351781\n_cell_length_b 7.6351781\n_cell_length_c 9.63444063\n_cell_angle_alpha 51.23972896\n_cell_angle_beta 51.23972896\n_cell_angle_gamma 21.98626025999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6642020000000001 0.6642019999999998 0.320051 1.0000\n Mg Mg2 1.0 0.335798 0.33579800000000004 0.679949 1.0000\n Ti Ti1 1.0 0.37013899999999983 0.37013900000000005 0.9490269999999996 1.0000\n Ti Ti2 1.0 0.850526999999999 0.850527 0.31931 1.0000\n Ti Ti3 1.0 0.14947300000000016 0.14947300000000013 0.6806899999999997 1.0000\n Ti Ti4 1.0 0.6298609999999999 0.629861 0.050973 1.0000\n O O1 1.0 0.1519999999999999 0.1520000000000001 0.8870599999999997 1.0000\n O O2 1.0 0.5333109999999999 0.5333110000000001 0.7679659999999997 1.0000\n O O3 1.0 0.4666890000000003 0.466689 0.2320339999999999 1.0000\n O O4 1.0 0.848 0.848 0.11293999999999996 1.0000\n O O5 1.0 0.8328670000000001 0.832867 0.8375449999999997 1.0000\n O O6 1.0 0.21106299999999997 0.21106300000000008 0.42310699999999984 1.0000\n O O7 1.0 0.16713299999999992 0.16713300000000003 0.1624549999999999 1.0000\n O O8 1.0 0.7889370000000001 0.788937 0.576893 1.0000\n Ho Ho1 1.0 0.6285373660000002 0.6285373660000001 0.7194203219999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2338fe51-5c97-471a-b494-1eeb8ab57f8c", "mp_id": "mp-1176457", "action_prompt": "Insert a Sn atom in the line between atoms at indices 15 and 7, and the inserted atom must be 1.40 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O2F10\n_chemical_formula_sum \"Mn6 O2 F10\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O2F10Sn\n_chemical_formula_sum \"Mn6 O2 F10 Sn1\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n Sn Sn1 1.0 0.540969354 0.22475419 0.76627046 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b13023a9-975e-4433-b3a9-c21317baa543", "mp_id": "mp-30012", "action_prompt": "Insert a Pd atom in the line between atoms at indices 21 and 13, and the inserted atom must be 6.01 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Kr4F28\n_chemical_formula_sum \"Bi4 Kr4 F28\"\n_cell_length_a 10.59321774\n_cell_length_b 5.29125236\n_cell_length_c 11.01870519\n_cell_angle_alpha 84.47635688\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.99102314 0.6023694099999999 0.7336603000000002 1.0000\n Bi Bi2 1.0 0.49102313999999997 0.3976305900000001 0.7663397 1.0000\n Bi Bi3 1.0 0.00897686 0.39763059 0.2663397 1.0000\n Bi Bi4 1.0 0.50897686 0.60236941 0.2336603 1.0000\n Kr Kr1 1.0 0.23588411 0.9871356199999999 0.52489648 1.0000\n Kr Kr2 1.0 0.73588411 0.012864379999999979 0.97510352 1.0000\n Kr Kr3 1.0 0.7641158899999999 0.01286438 0.47510352 1.0000\n Kr Kr4 1.0 0.26411589 0.9871356199999999 0.02489648 1.0000\n F F1 1.0 0.38369364 0.14917991999999997 0.4808454700000001 1.0000\n F F2 1.0 0.88369364 0.85082008 0.01915453 1.0000\n F F3 1.0 0.61630636 0.8508200799999998 0.51915453 1.0000\n F F4 1.0 0.11630636 0.14917992 0.98084547 1.0000\n F F5 1.0 0.6369312 0.49786104 0.11386137 1.0000\n F F6 1.0 0.1369312 0.50213896 0.38613863 1.0000\n F F7 1.0 0.3630688 0.5021389599999999 0.88613863 1.0000\n F F8 1.0 0.8630688 0.49786104 0.61386137 1.0000\n F F9 1.0 0.61331045 0.9164568999999999 0.24705711 1.0000\n F F10 1.0 0.11331045 0.08354309999999997 0.25294289 1.0000\n F F11 1.0 0.38668955 0.08354310000000001 0.75294289 1.0000\n F F12 1.0 0.8866895499999999 0.9164568999999999 0.74705711 1.0000\n F F13 1.0 0.43475162000000006 0.8122224599999999 0.06966269 1.0000\n F F14 1.0 0.93475162 0.18777754 0.43033731 1.0000\n F F15 1.0 0.56524838 0.18777754 0.93033731 1.0000\n F F16 1.0 0.06524838 0.8122224599999999 0.56966269 1.0000\n F F17 1.0 0.58700369 0.41272719 0.38097252000000004 1.0000\n F F18 1.0 0.08700369 0.58727281 0.11902748 1.0000\n F F19 1.0 0.41299631 0.58727281 0.6190274800000001 1.0000\n F F20 1.0 0.91299631 0.41272719 0.88097252 1.0000\n F F21 1.0 0.39396276 0.32032177 0.19414330000000002 1.0000\n F F22 1.0 0.8939627600000001 0.67967823 0.30585670000000004 1.0000\n F F23 1.0 0.60603724 0.6796782300000002 0.8058567 1.0000\n F F24 1.0 0.10603724 0.3203217699999999 0.6941433 1.0000\n F F25 1.0 0.13418245 0.7569533299999998 0.81896611 1.0000\n F F26 1.0 0.63418245 0.24304667 0.68103389 1.0000\n F F27 1.0 0.8658175500000002 0.24304667 0.18103389 1.0000\n F F28 1.0 0.36581755 0.7569533299999999 0.31896611 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Kr4F28Pd\n_chemical_formula_sum \"Bi4 Kr4 F28 Pd1\"\n_cell_length_a 10.59321774\n_cell_length_b 5.29125236\n_cell_length_c 11.01870519\n_cell_angle_alpha 84.47635688\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.99102314 0.6023694099999999 0.7336603000000002 1.0000\n Bi Bi2 1.0 0.49102313999999997 0.3976305900000001 0.7663397 1.0000\n Bi Bi3 1.0 0.00897686 0.39763059 0.2663397 1.0000\n Bi Bi4 1.0 0.50897686 0.60236941 0.2336603 1.0000\n Kr Kr1 1.0 0.23588411 0.9871356199999999 0.52489648 1.0000\n Kr Kr2 1.0 0.73588411 0.012864379999999979 0.97510352 1.0000\n Kr Kr3 1.0 0.7641158899999999 0.01286438 0.47510352 1.0000\n Kr Kr4 1.0 0.26411589 0.9871356199999999 0.02489648 1.0000\n F F1 1.0 0.38369364 0.14917991999999997 0.4808454700000001 1.0000\n F F2 1.0 0.88369364 0.85082008 0.01915453 1.0000\n F F3 1.0 0.61630636 0.8508200799999998 0.51915453 1.0000\n F F4 1.0 0.11630636 0.14917992 0.98084547 1.0000\n F F5 1.0 0.6369312 0.49786104 0.11386137 1.0000\n F F6 1.0 0.1369312 0.50213896 0.38613863 1.0000\n F F7 1.0 0.3630688 0.5021389599999999 0.88613863 1.0000\n F F8 1.0 0.8630688 0.49786104 0.61386137 1.0000\n F F9 1.0 0.61331045 0.9164568999999999 0.24705711 1.0000\n F F10 1.0 0.11331045 0.08354309999999997 0.25294289 1.0000\n F F11 1.0 0.38668955 0.08354310000000001 0.75294289 1.0000\n F F12 1.0 0.8866895499999999 0.9164568999999999 0.74705711 1.0000\n F F13 1.0 0.43475162000000006 0.8122224599999999 0.06966269 1.0000\n F F14 1.0 0.93475162 0.18777754 0.43033731 1.0000\n F F15 1.0 0.56524838 0.18777754 0.93033731 1.0000\n F F16 1.0 0.06524838 0.8122224599999999 0.56966269 1.0000\n F F17 1.0 0.58700369 0.41272719 0.38097252000000004 1.0000\n F F18 1.0 0.08700369 0.58727281 0.11902748 1.0000\n F F19 1.0 0.41299631 0.58727281 0.6190274800000001 1.0000\n F F20 1.0 0.91299631 0.41272719 0.88097252 1.0000\n F F21 1.0 0.39396276 0.32032177 0.19414330000000002 1.0000\n F F22 1.0 0.8939627600000001 0.67967823 0.30585670000000004 1.0000\n F F23 1.0 0.60603724 0.6796782300000002 0.8058567 1.0000\n F F24 1.0 0.10603724 0.3203217699999999 0.6941433 1.0000\n F F25 1.0 0.13418245 0.7569533299999998 0.81896611 1.0000\n F F26 1.0 0.63418245 0.24304667 0.68103389 1.0000\n F F27 1.0 0.8658175500000002 0.24304667 0.18103389 1.0000\n F F28 1.0 0.36581755 0.7569533299999999 0.31896611 1.0000\n Pd Pd1 1.0 0.37867078726000003 0.40688744973999996 0.39953083004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d4b84c2-d997-4614-8b81-d59ab18bbc18", "mp_id": "mp-758646", "action_prompt": "Insert a Tm atom in the line between atoms at indices 13 and 12, and the inserted atom must be 0.42 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4F20\n_chemical_formula_sum \"Li4 V4 F20\"\n_cell_length_a 5.9939823\n_cell_length_b 5.993982300000001\n_cell_length_c 10.877277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.87053668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.847088 0.152912 0.0 1.0000\n Li Li2 1.0 0.652912 0.34708800000000006 0.49999999999999994 1.0000\n Li Li3 1.0 0.347088 0.652912 0.49999999999999994 1.0000\n Li Li4 1.0 0.152912 0.847088 0.0 1.0000\n V V1 1.0 0.15444299999999997 0.15444300000000002 0.394059 1.0000\n V V2 1.0 0.3455569999999999 0.3455570000000001 0.8940590000000002 1.0000\n V V3 1.0 0.654443 0.654443 0.10594100000000001 1.0000\n V V4 1.0 0.845557 0.8455570000000002 0.605941 1.0000\n F F1 1.0 0.8690439999999999 0.130956 0.49999999999999994 1.0000\n F F2 1.0 0.9968909999999999 0.996891 0.73285 1.0000\n F F3 1.0 0.42121399999999987 0.079644 0.351546 1.0000\n F F4 1.0 0.420356 0.07878600000000001 0.851546 1.0000\n F F5 1.0 0.170874 0.17087400000000003 0.025573 1.0000\n F F6 1.0 0.6309559999999996 0.369044 0.0 1.0000\n F F7 1.0 0.329126 0.32912600000000003 0.525573 1.0000\n F F8 1.0 0.079644 0.42121400000000003 0.351546 1.0000\n F F9 1.0 0.07878599999999998 0.420356 0.851546 1.0000\n F F10 1.0 0.503109 0.5031090000000001 0.23285 1.0000\n F F11 1.0 0.496891 0.496891 0.76715 1.0000\n F F12 1.0 0.9212139999999998 0.579644 0.148454 1.0000\n F F13 1.0 0.9203559999999997 0.578786 0.648454 1.0000\n F F14 1.0 0.6708739999999999 0.670874 0.47442700000000004 1.0000\n F F15 1.0 0.369044 0.630956 0.0 1.0000\n F F16 1.0 0.8291259999999998 0.829126 0.9744270000000002 1.0000\n F F17 1.0 0.579644 0.921214 0.148454 1.0000\n F F18 1.0 0.578786 0.920356 0.648454 1.0000\n F F19 1.0 0.003109 0.003109 0.26715 1.0000\n F F20 1.0 0.130956 0.8690440000000003 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4F20Tm\n_chemical_formula_sum \"Li4 V4 F20 Tm1\"\n_cell_length_a 5.9939823\n_cell_length_b 5.993982300000001\n_cell_length_c 10.877277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.87053668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.847088 0.152912 0.0 1.0000\n Li Li2 1.0 0.652912 0.34708800000000006 0.49999999999999994 1.0000\n Li Li3 1.0 0.347088 0.652912 0.49999999999999994 1.0000\n Li Li4 1.0 0.152912 0.847088 0.0 1.0000\n V V1 1.0 0.15444299999999997 0.15444300000000002 0.394059 1.0000\n V V2 1.0 0.3455569999999999 0.3455570000000001 0.8940590000000002 1.0000\n V V3 1.0 0.654443 0.654443 0.10594100000000001 1.0000\n V V4 1.0 0.845557 0.8455570000000002 0.605941 1.0000\n F F1 1.0 0.8690439999999999 0.130956 0.49999999999999994 1.0000\n F F2 1.0 0.9968909999999999 0.996891 0.73285 1.0000\n F F3 1.0 0.42121399999999987 0.079644 0.351546 1.0000\n F F4 1.0 0.420356 0.07878600000000001 0.851546 1.0000\n F F5 1.0 0.170874 0.17087400000000003 0.025573 1.0000\n F F6 1.0 0.6309559999999996 0.369044 0.0 1.0000\n F F7 1.0 0.329126 0.32912600000000003 0.525573 1.0000\n F F8 1.0 0.079644 0.42121400000000003 0.351546 1.0000\n F F9 1.0 0.07878599999999998 0.420356 0.851546 1.0000\n F F10 1.0 0.503109 0.5031090000000001 0.23285 1.0000\n F F11 1.0 0.496891 0.496891 0.76715 1.0000\n F F12 1.0 0.9212139999999998 0.579644 0.148454 1.0000\n F F13 1.0 0.9203559999999997 0.578786 0.648454 1.0000\n F F14 1.0 0.6708739999999999 0.670874 0.47442700000000004 1.0000\n F F15 1.0 0.369044 0.630956 0.0 1.0000\n F F16 1.0 0.8291259999999998 0.829126 0.9744270000000002 1.0000\n F F17 1.0 0.579644 0.921214 0.148454 1.0000\n F F18 1.0 0.578786 0.920356 0.648454 1.0000\n F F19 1.0 0.003109 0.003109 0.26715 1.0000\n F F20 1.0 0.130956 0.8690440000000003 0.49999999999999994 1.0000\n Tm Tm1 1.0 0.5633239459999997 0.33991300999999996 0.0037592309999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "766f5fe5-bf8d-441a-b073-80643eb3f182", "mp_id": "mp-1239191", "action_prompt": "Insert a Pa atom in the line between atoms at indices 0 and 6, and the inserted atom must be 2.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Cr8S16\n_chemical_formula_sum \"Cs4 Cr8 S16\"\n_cell_length_a 3.594919\n_cell_length_b 12.069073\n_cell_length_c 13.287917\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.24324099999999999 0.33744 1.0000\n Cs Cs2 1.0 0.75 0.756759 0.66256 1.0000\n Cs Cs3 1.0 0.75 0.256759 0.8374399999999999 1.0000\n Cs Cs4 1.0 0.25 0.7432409999999999 0.16256 1.0000\n Cr Cr1 1.0 0.25 0.071991 0.101075 1.0000\n Cr Cr2 1.0 0.75 0.928009 0.8989249999999998 1.0000\n Cr Cr3 1.0 0.75 0.4280089999999999 0.601075 1.0000\n Cr Cr4 1.0 0.25 0.571991 0.398925 1.0000\n Cr Cr5 1.0 0.25 0.069204 0.603984 1.0000\n Cr Cr6 1.0 0.75 0.930796 0.396016 1.0000\n Cr Cr7 1.0 0.75 0.4307959999999999 0.103984 1.0000\n Cr Cr8 1.0 0.25 0.569204 0.896016 1.0000\n S S1 1.0 0.75 0.020893 0.714779 1.0000\n S S2 1.0 0.25 0.9791069999999997 0.285221 1.0000\n S S3 1.0 0.25 0.479107 0.21477899999999997 1.0000\n S S4 1.0 0.75 0.520893 0.7852209999999998 1.0000\n S S5 1.0 0.25 0.054452999999999994 0.925337 1.0000\n S S6 1.0 0.75 0.9455469999999999 0.074663 1.0000\n S S7 1.0 0.75 0.445547 0.425337 1.0000\n S S8 1.0 0.25 0.554453 0.574663 1.0000\n S S9 1.0 0.75 0.098958 0.491062 1.0000\n S S10 1.0 0.25 0.901042 0.508938 1.0000\n S S11 1.0 0.25 0.401042 0.991062 1.0000\n S S12 1.0 0.75 0.598958 0.008938 1.0000\n S S13 1.0 0.75 0.20390899999999998 0.122655 1.0000\n S S14 1.0 0.25 0.796091 0.877345 1.0000\n S S15 1.0 0.25 0.296091 0.622655 1.0000\n S S16 1.0 0.75 0.7039089999999999 0.377345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Cr8S16Pa\n_chemical_formula_sum \"Cs4 Cr8 S16 Pa1\"\n_cell_length_a 3.594919\n_cell_length_b 12.069073\n_cell_length_c 13.287917\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.24324099999999999 0.33744 1.0000\n Cs Cs2 1.0 0.75 0.756759 0.66256 1.0000\n Cs Cs3 1.0 0.75 0.256759 0.8374399999999999 1.0000\n Cs Cs4 1.0 0.25 0.7432409999999999 0.16256 1.0000\n Cr Cr1 1.0 0.25 0.071991 0.101075 1.0000\n Cr Cr2 1.0 0.75 0.928009 0.8989249999999998 1.0000\n Cr Cr3 1.0 0.75 0.4280089999999999 0.601075 1.0000\n Cr Cr4 1.0 0.25 0.571991 0.398925 1.0000\n Cr Cr5 1.0 0.25 0.069204 0.603984 1.0000\n Cr Cr6 1.0 0.75 0.930796 0.396016 1.0000\n Cr Cr7 1.0 0.75 0.4307959999999999 0.103984 1.0000\n Cr Cr8 1.0 0.25 0.569204 0.896016 1.0000\n S S1 1.0 0.75 0.020893 0.714779 1.0000\n S S2 1.0 0.25 0.9791069999999997 0.285221 1.0000\n S S3 1.0 0.25 0.479107 0.21477899999999997 1.0000\n S S4 1.0 0.75 0.520893 0.7852209999999998 1.0000\n S S5 1.0 0.25 0.054452999999999994 0.925337 1.0000\n S S6 1.0 0.75 0.9455469999999999 0.074663 1.0000\n S S7 1.0 0.75 0.445547 0.425337 1.0000\n S S8 1.0 0.25 0.554453 0.574663 1.0000\n S S9 1.0 0.75 0.098958 0.491062 1.0000\n S S10 1.0 0.25 0.901042 0.508938 1.0000\n S S11 1.0 0.25 0.401042 0.991062 1.0000\n S S12 1.0 0.75 0.598958 0.008938 1.0000\n S S13 1.0 0.75 0.20390899999999998 0.122655 1.0000\n S S14 1.0 0.25 0.796091 0.877345 1.0000\n S S15 1.0 0.25 0.296091 0.622655 1.0000\n S S16 1.0 0.75 0.7039089999999999 0.377345 1.0000\n Pa Pa1 1.0 0.47550000000000003 0.326571368 0.456339385 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b961bb6b-6cb6-4107-82bd-c623ec645deb", "mp_id": "mp-850401", "action_prompt": "Insert a Ti atom in the line between atoms at indices 3 and 0, and the inserted atom must be 2.09 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4O4F12\n_chemical_formula_sum \"Li8 Fe4 O4 F12\"\n_cell_length_a 5.964115\n_cell_length_b 5.964249000000001\n_cell_length_c 8.58639\n_cell_angle_alpha 90.00007179\n_cell_angle_beta 89.99975499999998\n_cell_angle_gamma 89.99676256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23460899999999996 0.253868 0.3728059999999999 1.0000\n Li Li2 1.0 0.253848 0.765378 0.122794 1.0000\n Li Li3 1.0 0.746154 0.23462499999999994 0.622795 1.0000\n Li Li4 1.0 0.765395 0.746132 0.872804 1.0000\n Li Li5 1.0 0.2587 0.49879399999999996 0.745019 1.0000\n Li Li6 1.0 0.5012879999999998 0.258718 0.995029 1.0000\n Li Li7 1.0 0.4987099999999999 0.7412829999999998 0.49502999999999997 1.0000\n Li Li8 1.0 0.7413009999999998 0.501201 0.245021 1.0000\n Fe Fe1 1.0 0.24992299999999998 0.982257 0.768528 1.0000\n Fe Fe2 1.0 0.7500779999999999 0.017741 0.2685179999999999 1.0000\n Fe Fe3 1.0 0.017935 0.24980699999999997 0.018554 1.0000\n Fe Fe4 1.0 0.982065 0.7501939999999999 0.518559 1.0000\n O O1 1.0 0.027513999999999993 0.7604229999999998 0.734734 1.0000\n O O2 1.0 0.239681 0.027517 0.984695 1.0000\n O O3 1.0 0.7603139999999999 0.972483 0.484698 1.0000\n O O4 1.0 0.9724829999999999 0.239574 0.23473699999999997 1.0000\n F F1 1.0 0.014436999999999998 0.24937599999999996 0.761367 1.0000\n F F2 1.0 0.249337 0.9856119999999998 0.5113649999999998 1.0000\n F F3 1.0 0.7506609999999998 0.014387 0.01136 1.0000\n F F4 1.0 0.985566 0.7506229999999999 0.261368 1.0000\n F F5 1.0 0.24681399999999995 0.49186 0.9952129999999999 1.0000\n F F6 1.0 0.49186899999999995 0.753232 0.745196 1.0000\n F F7 1.0 0.508135 0.24676599999999996 0.24519700000000003 1.0000\n F F8 1.0 0.7531849999999999 0.5081459999999999 0.49521199999999993 1.0000\n F F9 1.0 0.23772599999999997 0.5261359999999999 0.49735599999999996 1.0000\n F F10 1.0 0.473922 0.237818 0.747344 1.0000\n F F11 1.0 0.526078 0.762175 0.247344 1.0000\n F F12 1.0 0.7622719999999998 0.473873 0.997356 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4O4F12Ti\n_chemical_formula_sum \"Li8 Fe4 O4 F12 Ti1\"\n_cell_length_a 5.964115\n_cell_length_b 5.964249000000001\n_cell_length_c 8.58639\n_cell_angle_alpha 90.00007179\n_cell_angle_beta 89.99975499999998\n_cell_angle_gamma 89.99676256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23460899999999996 0.253868 0.3728059999999999 1.0000\n Li Li2 1.0 0.253848 0.765378 0.122794 1.0000\n Li Li3 1.0 0.746154 0.23462499999999994 0.622795 1.0000\n Li Li4 1.0 0.765395 0.746132 0.872804 1.0000\n Li Li5 1.0 0.2587 0.49879399999999996 0.745019 1.0000\n Li Li6 1.0 0.5012879999999998 0.258718 0.995029 1.0000\n Li Li7 1.0 0.4987099999999999 0.7412829999999998 0.49502999999999997 1.0000\n Li Li8 1.0 0.7413009999999998 0.501201 0.245021 1.0000\n Fe Fe1 1.0 0.24992299999999998 0.982257 0.768528 1.0000\n Fe Fe2 1.0 0.7500779999999999 0.017741 0.2685179999999999 1.0000\n Fe Fe3 1.0 0.017935 0.24980699999999997 0.018554 1.0000\n Fe Fe4 1.0 0.982065 0.7501939999999999 0.518559 1.0000\n O O1 1.0 0.027513999999999993 0.7604229999999998 0.734734 1.0000\n O O2 1.0 0.239681 0.027517 0.984695 1.0000\n O O3 1.0 0.7603139999999999 0.972483 0.484698 1.0000\n O O4 1.0 0.9724829999999999 0.239574 0.23473699999999997 1.0000\n F F1 1.0 0.014436999999999998 0.24937599999999996 0.761367 1.0000\n F F2 1.0 0.249337 0.9856119999999998 0.5113649999999998 1.0000\n F F3 1.0 0.7506609999999998 0.014387 0.01136 1.0000\n F F4 1.0 0.985566 0.7506229999999999 0.261368 1.0000\n F F5 1.0 0.24681399999999995 0.49186 0.9952129999999999 1.0000\n F F6 1.0 0.49186899999999995 0.753232 0.745196 1.0000\n F F7 1.0 0.508135 0.24676599999999996 0.24519700000000003 1.0000\n F F8 1.0 0.7531849999999999 0.5081459999999999 0.49521199999999993 1.0000\n F F9 1.0 0.23772599999999997 0.5261359999999999 0.49735599999999996 1.0000\n F F10 1.0 0.473922 0.237818 0.747344 1.0000\n F F11 1.0 0.526078 0.762175 0.247344 1.0000\n F F12 1.0 0.7622719999999998 0.473873 0.997356 1.0000\n Ti Ti1 1.0 0.583335402 0.577285448 0.701304686 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6506f99d-0f76-4c00-a1d2-c8ead9e6dba1", "mp_id": "mp-1029771", "action_prompt": "Insert a Cn atom in the line between atoms at indices 10 and 2, and the inserted atom must be 0.87 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Re4N12\n_chemical_formula_sum \"Ca8 Re4 N12\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Re4N12Cn\n_chemical_formula_sum \"Ca8 Re4 N12 Cn1\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n Cn Cn1 1.0 0.17100313020999994 0.2080749392000001 0.30908168663 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e520e18-ce39-4ebf-80f0-e02b373a2efc", "mp_id": "mp-763174", "action_prompt": "Insert a Cs atom in the line between atoms at indices 10 and 5, and the inserted atom must be 1.03 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F4\n_chemical_formula_sum \"Li8 V4 O8 F4\"\n_cell_length_a 6.0236089\n_cell_length_b 6.023608899999999\n_cell_length_c 8.98532133\n_cell_angle_alpha 59.9489622\n_cell_angle_beta 59.9489622\n_cell_angle_gamma 59.827165259999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24625499999999997 0.765622 0.135543 1.0000\n Li Li2 1.0 0.77342 0.77342 0.14559899999999992 1.0000\n Li Li3 1.0 0.765622 0.24625499999999997 0.135543 1.0000\n Li Li4 1.0 0.2671959999999999 0.267196 0.143868 1.0000\n Li Li5 1.0 0.7432769999999997 0.743277 0.847547 1.0000\n Li Li6 1.0 0.22472300000000003 0.761945 0.85541 1.0000\n Li Li7 1.0 0.22442400000000018 0.22442400000000015 0.8598389999999998 1.0000\n Li Li8 1.0 0.7619449999999999 0.224723 0.85541 1.0000\n V V1 1.0 0.740413 0.25347 0.508429 1.0000\n V V2 1.0 0.24984300000000004 0.249843 0.49934 1.0000\n V V3 1.0 0.2534699999999998 0.7404130000000002 0.508429 1.0000\n V V4 1.0 0.7427619999999999 0.742762 0.505741 1.0000\n O O1 1.0 0.48977100000000007 0.4897710000000001 0.35495999999999983 1.0000\n O O2 1.0 0.9993019999999999 0.999302 0.000636 1.0000\n O O3 1.0 0.9860569999999999 0.489656 0.353431 1.0000\n O O4 1.0 0.516419 0.0047880000000000205 0.646799 1.0000\n O O5 1.0 0.008097000000000049 0.008096999999999997 0.645663 1.0000\n O O6 1.0 0.004788000000000025 0.516419 0.646799 1.0000\n O O7 1.0 0.489656 0.9860570000000001 0.353431 1.0000\n O O8 1.0 0.504315 0.5043150000000001 0.658039 1.0000\n F F1 1.0 0.49837700000000007 0.997123 0.002328 1.0000\n F F2 1.0 0.997123 0.498377 0.002328 1.0000\n F F3 1.0 0.000503999999999981 0.0005039999999999954 0.336301 1.0000\n F F4 1.0 0.5006970000000003 0.5006970000000002 0.9996389999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F4Cs\n_chemical_formula_sum \"Li8 V4 O8 F4 Cs1\"\n_cell_length_a 6.0236089\n_cell_length_b 6.023608899999999\n_cell_length_c 8.98532133\n_cell_angle_alpha 59.9489622\n_cell_angle_beta 59.9489622\n_cell_angle_gamma 59.827165259999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24625499999999997 0.765622 0.135543 1.0000\n Li Li2 1.0 0.77342 0.77342 0.14559899999999992 1.0000\n Li Li3 1.0 0.765622 0.24625499999999997 0.135543 1.0000\n Li Li4 1.0 0.2671959999999999 0.267196 0.143868 1.0000\n Li Li5 1.0 0.7432769999999997 0.743277 0.847547 1.0000\n Li Li6 1.0 0.22472300000000003 0.761945 0.85541 1.0000\n Li Li7 1.0 0.22442400000000018 0.22442400000000015 0.8598389999999998 1.0000\n Li Li8 1.0 0.7619449999999999 0.224723 0.85541 1.0000\n V V1 1.0 0.740413 0.25347 0.508429 1.0000\n V V2 1.0 0.24984300000000004 0.249843 0.49934 1.0000\n V V3 1.0 0.2534699999999998 0.7404130000000002 0.508429 1.0000\n V V4 1.0 0.7427619999999999 0.742762 0.505741 1.0000\n O O1 1.0 0.48977100000000007 0.4897710000000001 0.35495999999999983 1.0000\n O O2 1.0 0.9993019999999999 0.999302 0.000636 1.0000\n O O3 1.0 0.9860569999999999 0.489656 0.353431 1.0000\n O O4 1.0 0.516419 0.0047880000000000205 0.646799 1.0000\n O O5 1.0 0.008097000000000049 0.008096999999999997 0.645663 1.0000\n O O6 1.0 0.004788000000000025 0.516419 0.646799 1.0000\n O O7 1.0 0.489656 0.9860570000000001 0.353431 1.0000\n O O8 1.0 0.504315 0.5043150000000001 0.658039 1.0000\n F F1 1.0 0.49837700000000007 0.997123 0.002328 1.0000\n F F2 1.0 0.997123 0.498377 0.002328 1.0000\n F F3 1.0 0.000503999999999981 0.0005039999999999954 0.336301 1.0000\n F F4 1.0 0.5006970000000003 0.5006970000000002 0.9996389999999997 1.0000\n Cs Cs1 1.0 0.24389724899999995 0.7475831560000001 0.623973673 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "341d66e6-57e7-4dee-a075-baac77c1799c", "mp_id": "mp-1175453", "action_prompt": "Insert a Pu atom in the line between atoms at indices 16 and 20, and the inserted atom must be 3.84 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.083666\n_cell_length_b 5.89114957\n_cell_length_c 10.09419816\n_cell_angle_alpha 88.84453634999998\n_cell_angle_beta 99.76659610999998\n_cell_angle_gamma 107.65282792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9903239999999998 0.620729 0.370753 1.0000\n Li Li2 1.0 0.496744 0.253695 0.754394 1.0000\n Li Li3 1.0 0.009675999999999971 0.37927099999999997 0.629247 1.0000\n Li Li4 1.0 0.4999999999999998 0.0 0.0 1.0000\n Li Li5 1.0 0.008304999999999958 0.124657 0.8794439999999999 1.0000\n Li Li6 1.0 0.503256 0.746305 0.24560600000000002 1.0000\n Li Li7 1.0 0.9916949999999998 0.875343 0.12055599999999998 1.0000\n Li Li8 1.0 0.4999999999999997 0.4999999999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.4999999999999997 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.9995949999999999 0.37500499999999987 0.123586 1.0000\n Mn Mn2 1.0 0.0004050000000000522 0.624995 0.8764140000000001 1.0000\n Co Co1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.4985 0.2510689999999999 0.246972 1.0000\n Co Co3 1.0 0.0027970000000000373 0.87411 0.626613 1.0000\n Co Co4 1.0 0.997203 0.12589 0.373387 1.0000\n Co Co5 1.0 0.5014999999999998 0.748931 0.753028 1.0000\n O O1 1.0 0.7471539999999998 0.52861 0.185137 1.0000\n O O2 1.0 0.24617499999999998 0.17776899999999998 0.558588 1.0000\n O O3 1.0 0.73845 0.29095899999999997 0.429302 1.0000\n O O4 1.0 0.2356139999999998 0.924951 0.816333 1.0000\n O O5 1.0 0.7453249999999999 0.032597 0.684891 1.0000\n O O6 1.0 0.21514700000000006 0.672133 0.057497 1.0000\n O O7 1.0 0.7525459999999997 0.7932989999999999 0.922016 1.0000\n O O8 1.0 0.22980799999999996 0.435963 0.301895 1.0000\n O O9 1.0 0.26155 0.7090409999999999 0.570698 1.0000\n O O10 1.0 0.784853 0.32786699999999996 0.942503 1.0000\n O O11 1.0 0.25284599999999996 0.47138999999999986 0.814863 1.0000\n O O12 1.0 0.7643859999999999 0.07504899999999999 0.183667 1.0000\n O O13 1.0 0.24745399999999998 0.20670099999999997 0.077984 1.0000\n O O14 1.0 0.753825 0.822231 0.44141199999999997 1.0000\n O O15 1.0 0.254675 0.9674029999999999 0.315109 1.0000\n O O16 1.0 0.7701919999999998 0.564037 0.698105 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Pu\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Pu1\"\n_cell_length_a 5.083666\n_cell_length_b 5.89114957\n_cell_length_c 10.09419816\n_cell_angle_alpha 88.84453634999998\n_cell_angle_beta 99.76659610999998\n_cell_angle_gamma 107.65282792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9903239999999998 0.620729 0.370753 1.0000\n Li Li2 1.0 0.496744 0.253695 0.754394 1.0000\n Li Li3 1.0 0.009675999999999971 0.37927099999999997 0.629247 1.0000\n Li Li4 1.0 0.4999999999999998 0.0 0.0 1.0000\n Li Li5 1.0 0.008304999999999958 0.124657 0.8794439999999999 1.0000\n Li Li6 1.0 0.503256 0.746305 0.24560600000000002 1.0000\n Li Li7 1.0 0.9916949999999998 0.875343 0.12055599999999998 1.0000\n Li Li8 1.0 0.4999999999999997 0.4999999999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.4999999999999997 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.9995949999999999 0.37500499999999987 0.123586 1.0000\n Mn Mn2 1.0 0.0004050000000000522 0.624995 0.8764140000000001 1.0000\n Co Co1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.4985 0.2510689999999999 0.246972 1.0000\n Co Co3 1.0 0.0027970000000000373 0.87411 0.626613 1.0000\n Co Co4 1.0 0.997203 0.12589 0.373387 1.0000\n Co Co5 1.0 0.5014999999999998 0.748931 0.753028 1.0000\n O O1 1.0 0.7471539999999998 0.52861 0.185137 1.0000\n O O2 1.0 0.24617499999999998 0.17776899999999998 0.558588 1.0000\n O O3 1.0 0.73845 0.29095899999999997 0.429302 1.0000\n O O4 1.0 0.2356139999999998 0.924951 0.816333 1.0000\n O O5 1.0 0.7453249999999999 0.032597 0.684891 1.0000\n O O6 1.0 0.21514700000000006 0.672133 0.057497 1.0000\n O O7 1.0 0.7525459999999997 0.7932989999999999 0.922016 1.0000\n O O8 1.0 0.22980799999999996 0.435963 0.301895 1.0000\n O O9 1.0 0.26155 0.7090409999999999 0.570698 1.0000\n O O10 1.0 0.784853 0.32786699999999996 0.942503 1.0000\n O O11 1.0 0.25284599999999996 0.47138999999999986 0.814863 1.0000\n O O12 1.0 0.7643859999999999 0.07504899999999999 0.183667 1.0000\n O O13 1.0 0.24745399999999998 0.20670099999999997 0.077984 1.0000\n O O14 1.0 0.753825 0.822231 0.44141199999999997 1.0000\n O O15 1.0 0.254675 0.9674029999999999 0.315109 1.0000\n O O16 1.0 0.7701919999999998 0.564037 0.698105 1.0000\n Pu Pu1 1.0 0.7459395439999998 0.199257368 0.5169736560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c46b65b-fc04-44b1-a882-0d058a26c23f", "mp_id": "mp-1194096", "action_prompt": "Insert a Ru atom in the line between atoms at indices 20 and 58, and the inserted atom must be 0.75 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ni4Se12O36\n_chemical_formula_sum \"Sr8 Ni4 Se12 O36\"\n_cell_length_a 7.4440848\n_cell_length_b 10.350755760000002\n_cell_length_c 12.988963870000001\n_cell_angle_alpha 82.00291873\n_cell_angle_beta 97.24416022\n_cell_angle_gamma 107.3654465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.74778 0.4880309999999999 0.400519 1.0000\n Sr Sr2 1.0 0.747652 0.987917 0.9006820000000002 1.0000\n Sr Sr3 1.0 0.252218 0.511969 0.599483 1.0000\n Sr Sr4 1.0 0.252356 0.012085000000000002 0.099316 1.0000\n Sr Sr5 1.0 0.871751 0.605733 0.087393 1.0000\n Sr Sr6 1.0 0.8715860000000001 0.10569400000000001 0.587487 1.0000\n Sr Sr7 1.0 0.12825 0.39427 0.912605 1.0000\n Sr Sr8 1.0 0.12841400000000003 0.894306 0.412514 1.0000\n Ni Ni1 1.0 0.593599 0.79345 0.458326 1.0000\n Ni Ni2 1.0 0.4063560000000001 0.206536 0.5417 1.0000\n Ni Ni3 1.0 0.593501 0.293838 0.958365 1.0000\n Ni Ni4 1.0 0.4064829999999999 0.706152 0.041635 1.0000\n Se Se1 1.0 0.594567 0.621186 0.833792 1.0000\n Se Se2 1.0 0.594614 0.121022 0.33381800000000006 1.0000\n Se Se3 1.0 0.405437 0.378811 0.166211 1.0000\n Se Se4 1.0 0.405392 0.878979 0.666184 1.0000\n Se Se5 1.0 0.859176 0.18892300000000006 0.104913 1.0000\n Se Se6 1.0 0.8592920000000004 0.688874 0.604926 1.0000\n Se Se7 1.0 0.140828 0.811076 0.895086 1.0000\n Se Se8 1.0 0.140707 0.311127 0.395071 1.0000\n Se Se9 1.0 0.735118 0.3615070000000001 0.725999 1.0000\n Se Se10 1.0 0.735087 0.861376 0.226014 1.0000\n Se Se11 1.0 0.264884 0.638495 0.273999 1.0000\n Se Se12 1.0 0.264918 0.138627 0.773986 1.0000\n O O1 1.0 0.863833 0.352351 0.048675 1.0000\n O O2 1.0 0.8639869999999998 0.8523149999999999 0.548764 1.0000\n O O3 1.0 0.13617100000000007 0.647649 0.951324 1.0000\n O O4 1.0 0.13600900000000002 0.147686 0.451232 1.0000\n O O5 1.0 0.007099999999999999 0.15119 0.028773 1.0000\n O O6 1.0 0.007186000000000031 0.651151 0.52878 1.0000\n O O7 1.0 0.9929060000000003 0.848809 0.9712270000000001 1.0000\n O O8 1.0 0.992816 0.3488510000000001 0.471219 1.0000\n O O9 1.0 0.975728 0.424304 0.723618 1.0000\n O O10 1.0 0.9756670000000001 0.924256 0.223544 1.0000\n O O11 1.0 0.024271999999999995 0.5757 0.276381 1.0000\n O O12 1.0 0.024341000000000005 0.075747 0.776455 1.0000\n O O13 1.0 0.640904 0.102943 0.046207 1.0000\n O O14 1.0 0.640973 0.602946 0.546187 1.0000\n O O15 1.0 0.35910000000000003 0.8970570000000001 0.953791 1.0000\n O O16 1.0 0.359026 0.397055 0.45381 1.0000\n O O17 1.0 0.565675 0.729004 0.9161430000000002 1.0000\n O O18 1.0 0.5657150000000001 0.229092 0.41594700000000007 1.0000\n O O19 1.0 0.43432899999999997 0.270994 0.083857 1.0000\n O O20 1.0 0.434287 0.770908 0.584053 1.0000\n O O21 1.0 0.6752400000000001 0.762425 0.122846 1.0000\n O O22 1.0 0.6752500000000001 0.262609 0.622815 1.0000\n O O23 1.0 0.324765 0.23757799999999998 0.8771520000000002 1.0000\n O O24 1.0 0.3247440000000001 0.737391 0.377181 1.0000\n O O25 1.0 0.7265050000000003 0.24758600000000006 0.840006 1.0000\n O O26 1.0 0.726599 0.747469 0.340031 1.0000\n O O27 1.0 0.2734990000000002 0.75242 0.159991 1.0000\n O O28 1.0 0.27340700000000023 0.252533 0.6599650000000001 1.0000\n O O29 1.0 0.3340739999999999 0.498439 0.076377 1.0000\n O O30 1.0 0.33453500000000014 0.9986960000000001 0.57623 1.0000\n O O31 1.0 0.6659190000000001 0.501556 0.923628 1.0000\n O O32 1.0 0.665461 0.0012980000000000042 0.42377 1.0000\n O O33 1.0 0.6304940000000001 0.4610620000000001 0.21109200000000006 1.0000\n O O34 1.0 0.6305540000000001 0.9609740000000001 0.711174 1.0000\n O O35 1.0 0.369509 0.538939 0.788907 1.0000\n O O36 1.0 0.3694510000000001 0.039030000000000016 0.288826 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ni4Se12O36Ru\n_chemical_formula_sum \"Sr8 Ni4 Se12 O36 Ru1\"\n_cell_length_a 7.4440848\n_cell_length_b 10.350755760000002\n_cell_length_c 12.988963870000001\n_cell_angle_alpha 82.00291873\n_cell_angle_beta 97.24416022\n_cell_angle_gamma 107.3654465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.74778 0.4880309999999999 0.400519 1.0000\n Sr Sr2 1.0 0.747652 0.987917 0.9006820000000002 1.0000\n Sr Sr3 1.0 0.252218 0.511969 0.599483 1.0000\n Sr Sr4 1.0 0.252356 0.012085000000000002 0.099316 1.0000\n Sr Sr5 1.0 0.871751 0.605733 0.087393 1.0000\n Sr Sr6 1.0 0.8715860000000001 0.10569400000000001 0.587487 1.0000\n Sr Sr7 1.0 0.12825 0.39427 0.912605 1.0000\n Sr Sr8 1.0 0.12841400000000003 0.894306 0.412514 1.0000\n Ni Ni1 1.0 0.593599 0.79345 0.458326 1.0000\n Ni Ni2 1.0 0.4063560000000001 0.206536 0.5417 1.0000\n Ni Ni3 1.0 0.593501 0.293838 0.958365 1.0000\n Ni Ni4 1.0 0.4064829999999999 0.706152 0.041635 1.0000\n Se Se1 1.0 0.594567 0.621186 0.833792 1.0000\n Se Se2 1.0 0.594614 0.121022 0.33381800000000006 1.0000\n Se Se3 1.0 0.405437 0.378811 0.166211 1.0000\n Se Se4 1.0 0.405392 0.878979 0.666184 1.0000\n Se Se5 1.0 0.859176 0.18892300000000006 0.104913 1.0000\n Se Se6 1.0 0.8592920000000004 0.688874 0.604926 1.0000\n Se Se7 1.0 0.140828 0.811076 0.895086 1.0000\n Se Se8 1.0 0.140707 0.311127 0.395071 1.0000\n Se Se9 1.0 0.735118 0.3615070000000001 0.725999 1.0000\n Se Se10 1.0 0.735087 0.861376 0.226014 1.0000\n Se Se11 1.0 0.264884 0.638495 0.273999 1.0000\n Se Se12 1.0 0.264918 0.138627 0.773986 1.0000\n O O1 1.0 0.863833 0.352351 0.048675 1.0000\n O O2 1.0 0.8639869999999998 0.8523149999999999 0.548764 1.0000\n O O3 1.0 0.13617100000000007 0.647649 0.951324 1.0000\n O O4 1.0 0.13600900000000002 0.147686 0.451232 1.0000\n O O5 1.0 0.007099999999999999 0.15119 0.028773 1.0000\n O O6 1.0 0.007186000000000031 0.651151 0.52878 1.0000\n O O7 1.0 0.9929060000000003 0.848809 0.9712270000000001 1.0000\n O O8 1.0 0.992816 0.3488510000000001 0.471219 1.0000\n O O9 1.0 0.975728 0.424304 0.723618 1.0000\n O O10 1.0 0.9756670000000001 0.924256 0.223544 1.0000\n O O11 1.0 0.024271999999999995 0.5757 0.276381 1.0000\n O O12 1.0 0.024341000000000005 0.075747 0.776455 1.0000\n O O13 1.0 0.640904 0.102943 0.046207 1.0000\n O O14 1.0 0.640973 0.602946 0.546187 1.0000\n O O15 1.0 0.35910000000000003 0.8970570000000001 0.953791 1.0000\n O O16 1.0 0.359026 0.397055 0.45381 1.0000\n O O17 1.0 0.565675 0.729004 0.9161430000000002 1.0000\n O O18 1.0 0.5657150000000001 0.229092 0.41594700000000007 1.0000\n O O19 1.0 0.43432899999999997 0.270994 0.083857 1.0000\n O O20 1.0 0.434287 0.770908 0.584053 1.0000\n O O21 1.0 0.6752400000000001 0.762425 0.122846 1.0000\n O O22 1.0 0.6752500000000001 0.262609 0.622815 1.0000\n O O23 1.0 0.324765 0.23757799999999998 0.8771520000000002 1.0000\n O O24 1.0 0.3247440000000001 0.737391 0.377181 1.0000\n O O25 1.0 0.7265050000000003 0.24758600000000006 0.840006 1.0000\n O O26 1.0 0.726599 0.747469 0.340031 1.0000\n O O27 1.0 0.2734990000000002 0.75242 0.159991 1.0000\n O O28 1.0 0.27340700000000023 0.252533 0.6599650000000001 1.0000\n O O29 1.0 0.3340739999999999 0.498439 0.076377 1.0000\n O O30 1.0 0.33453500000000014 0.9986960000000001 0.57623 1.0000\n O O31 1.0 0.6659190000000001 0.501556 0.923628 1.0000\n O O32 1.0 0.665461 0.0012980000000000042 0.42377 1.0000\n O O33 1.0 0.6304940000000001 0.4610620000000001 0.21109200000000006 1.0000\n O O34 1.0 0.6305540000000001 0.9609740000000001 0.711174 1.0000\n O O35 1.0 0.369509 0.538939 0.788907 1.0000\n O O36 1.0 0.3694510000000001 0.039030000000000016 0.288826 1.0000\n Ru Ru1 1.0 0.664921072 0.39557394400000007 0.7380773359999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5b30a8f-6bfc-4bc0-b244-5fe8a8f13fde", "mp_id": "mp-23013", "action_prompt": "Insert a At atom in the line between atoms at indices 18 and 11, and the inserted atom must be 1.63 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Cl8O8\n_chemical_formula_sum \"U4 Cl8 O8\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Cl8O8At\n_chemical_formula_sum \"U4 Cl8 O8 At1\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n At At1 1.0 0.67455394928 0.65683002378 0.55014579878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e44598f3-4cd1-4246-ab01-5063792ad838", "mp_id": "mp-1198616", "action_prompt": "Insert a Rb atom in the line between atoms at indices 54 and 27, and the inserted atom must be 2.98 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4In4B4P8H4O36\n_chemical_formula_sum \"Na4 In4 B4 P8 H4 O36\"\n_cell_length_a 5.17658486\n_cell_length_b 16.79093092\n_cell_length_c 8.95999236\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.13523207000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.47451474 0.16140491 0.33390542 1.0000\n Na Na2 1.0 0.52548526 0.66140491 0.16609458 1.0000\n Na Na3 1.0 0.5254852600000001 0.8385950899999998 0.6660945800000001 1.0000\n Na Na4 1.0 0.47451474 0.33859509 0.83390542 1.0000\n In In1 1.0 0.9727664500000001 0.33992470999999985 0.29751677 1.0000\n In In2 1.0 0.02723355 0.83992471 0.20248323 1.0000\n In In3 1.0 0.027233550000000148 0.6600752899999999 0.7024832300000002 1.0000\n In In4 1.0 0.9727664500000001 0.16007529 0.79751677 1.0000\n B B1 1.0 0.15000766 0.5237747599999997 0.2574859 1.0000\n B B2 1.0 0.84999234 0.02377476 0.2425141 1.0000\n B B3 1.0 0.84999234 0.47622524 0.7425141 1.0000\n B B4 1.0 0.15000765999999993 0.97622524 0.7574859 1.0000\n P P1 1.0 0.2715765600000001 0.66857733 0.42309164 1.0000\n P P2 1.0 0.7284234400000001 0.16857733 0.07690836 1.0000\n P P3 1.0 0.7284234400000001 0.33142267 0.57690836 1.0000\n P P4 1.0 0.27157655999999997 0.83142267 0.92309164 1.0000\n P P5 1.0 0.76315539 0.9122553199999999 0.43447653 1.0000\n P P6 1.0 0.23684461 0.4122553199999998 0.06552347 1.0000\n P P7 1.0 0.23684461000000012 0.08774467999999998 0.56552347 1.0000\n P P8 1.0 0.76315539 0.58774468 0.93447653 1.0000\n H H1 1.0 0.23521728000000003 0.46902595999999985 0.48072085 1.0000\n H H2 1.0 0.7647827200000001 0.96902596 0.01927915 1.0000\n H H3 1.0 0.7647827200000001 0.53097404 0.51927915 1.0000\n H H4 1.0 0.23521728000000003 0.030974039999999998 0.98072085 1.0000\n O O1 1.0 0.017322840000000034 0.65856157 0.46109129 1.0000\n O O2 1.0 0.9826771599999999 0.15856157 0.03890871 1.0000\n O O3 1.0 0.9826771600000002 0.34143843 0.5389087100000001 1.0000\n O O4 1.0 0.017322840000000034 0.84143843 0.96109129 1.0000\n O O5 1.0 0.01721219999999986 0.86694608 0.43545594 1.0000\n O O6 1.0 0.9827878000000001 0.36694607999999984 0.06454406 1.0000\n O O7 1.0 0.9827878000000001 0.13305392 0.56454406 1.0000\n O O8 1.0 0.01721220000000012 0.6330539199999999 0.93545594 1.0000\n O O9 1.0 0.16270274 0.71945457 0.26068081 1.0000\n O O10 1.0 0.8372972600000002 0.2194545699999999 0.23931919 1.0000\n O O11 1.0 0.8372972600000002 0.28054543 0.73931919 1.0000\n O O12 1.0 0.16270274000000023 0.7805454299999997 0.76068081 1.0000\n O O13 1.0 0.13593307000000013 0.05734692 0.3785766400000002 1.0000\n O O14 1.0 0.86406693 0.55734692 0.12142336000000004 1.0000\n O O15 1.0 0.86406693 0.94265308 0.62142336 1.0000\n O O16 1.0 0.13593306999999996 0.44265308 0.87857664 1.0000\n O O17 1.0 0.07919035999999999 0.46780461999999995 0.35804811 1.0000\n O O18 1.0 0.9208096400000001 0.9678046199999999 0.14195189000000002 1.0000\n O O19 1.0 0.9208096400000001 0.5321953799999998 0.64195189 1.0000\n O O20 1.0 0.07919036000000003 0.032195379999999996 0.85804811 1.0000\n O O21 1.0 0.6786939 0.98614956 0.31298069 1.0000\n O O22 1.0 0.3213061 0.48614956000000004 0.18701931 1.0000\n O O23 1.0 0.3213060999999999 0.01385044 0.68701931 1.0000\n O O24 1.0 0.6786939000000002 0.5138504399999997 0.81298069 1.0000\n O O25 1.0 0.35528141 0.5857841 0.3761011 1.0000\n O O26 1.0 0.64471859 0.0857841 0.1238989 1.0000\n O O27 1.0 0.64471859 0.4142159 0.6238989 1.0000\n O O28 1.0 0.3552814099999998 0.9142158999999996 0.8761011 1.0000\n O O29 1.0 0.43801766000000014 0.30099332 0.4194457900000001 1.0000\n O O30 1.0 0.56198234 0.80099332 0.08055421 1.0000\n O O31 1.0 0.56198234 0.69900668 0.58055421 1.0000\n O O32 1.0 0.4380176599999999 0.1990066799999999 0.91944579 1.0000\n O O33 1.0 0.48729999000000024 0.8636962199999997 0.38314021000000015 1.0000\n O O34 1.0 0.51270001 0.36369622 0.11685979 1.0000\n O O35 1.0 0.51270001 0.13630378 0.61685979 1.0000\n O O36 1.0 0.48729999000000007 0.63630378 0.88314021 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4In4B4P8H4O36Rb\n_chemical_formula_sum \"Na4 In4 B4 P8 H4 O36 Rb1\"\n_cell_length_a 5.17658486\n_cell_length_b 16.79093092\n_cell_length_c 8.95999236\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.13523207000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.47451474 0.16140491 0.33390542 1.0000\n Na Na2 1.0 0.52548526 0.66140491 0.16609458 1.0000\n Na Na3 1.0 0.5254852600000001 0.8385950899999998 0.6660945800000001 1.0000\n Na Na4 1.0 0.47451474 0.33859509 0.83390542 1.0000\n In In1 1.0 0.9727664500000001 0.33992470999999985 0.29751677 1.0000\n In In2 1.0 0.02723355 0.83992471 0.20248323 1.0000\n In In3 1.0 0.027233550000000148 0.6600752899999999 0.7024832300000002 1.0000\n In In4 1.0 0.9727664500000001 0.16007529 0.79751677 1.0000\n B B1 1.0 0.15000766 0.5237747599999997 0.2574859 1.0000\n B B2 1.0 0.84999234 0.02377476 0.2425141 1.0000\n B B3 1.0 0.84999234 0.47622524 0.7425141 1.0000\n B B4 1.0 0.15000765999999993 0.97622524 0.7574859 1.0000\n P P1 1.0 0.2715765600000001 0.66857733 0.42309164 1.0000\n P P2 1.0 0.7284234400000001 0.16857733 0.07690836 1.0000\n P P3 1.0 0.7284234400000001 0.33142267 0.57690836 1.0000\n P P4 1.0 0.27157655999999997 0.83142267 0.92309164 1.0000\n P P5 1.0 0.76315539 0.9122553199999999 0.43447653 1.0000\n P P6 1.0 0.23684461 0.4122553199999998 0.06552347 1.0000\n P P7 1.0 0.23684461000000012 0.08774467999999998 0.56552347 1.0000\n P P8 1.0 0.76315539 0.58774468 0.93447653 1.0000\n H H1 1.0 0.23521728000000003 0.46902595999999985 0.48072085 1.0000\n H H2 1.0 0.7647827200000001 0.96902596 0.01927915 1.0000\n H H3 1.0 0.7647827200000001 0.53097404 0.51927915 1.0000\n H H4 1.0 0.23521728000000003 0.030974039999999998 0.98072085 1.0000\n O O1 1.0 0.017322840000000034 0.65856157 0.46109129 1.0000\n O O2 1.0 0.9826771599999999 0.15856157 0.03890871 1.0000\n O O3 1.0 0.9826771600000002 0.34143843 0.5389087100000001 1.0000\n O O4 1.0 0.017322840000000034 0.84143843 0.96109129 1.0000\n O O5 1.0 0.01721219999999986 0.86694608 0.43545594 1.0000\n O O6 1.0 0.9827878000000001 0.36694607999999984 0.06454406 1.0000\n O O7 1.0 0.9827878000000001 0.13305392 0.56454406 1.0000\n O O8 1.0 0.01721220000000012 0.6330539199999999 0.93545594 1.0000\n O O9 1.0 0.16270274 0.71945457 0.26068081 1.0000\n O O10 1.0 0.8372972600000002 0.2194545699999999 0.23931919 1.0000\n O O11 1.0 0.8372972600000002 0.28054543 0.73931919 1.0000\n O O12 1.0 0.16270274000000023 0.7805454299999997 0.76068081 1.0000\n O O13 1.0 0.13593307000000013 0.05734692 0.3785766400000002 1.0000\n O O14 1.0 0.86406693 0.55734692 0.12142336000000004 1.0000\n O O15 1.0 0.86406693 0.94265308 0.62142336 1.0000\n O O16 1.0 0.13593306999999996 0.44265308 0.87857664 1.0000\n O O17 1.0 0.07919035999999999 0.46780461999999995 0.35804811 1.0000\n O O18 1.0 0.9208096400000001 0.9678046199999999 0.14195189000000002 1.0000\n O O19 1.0 0.9208096400000001 0.5321953799999998 0.64195189 1.0000\n O O20 1.0 0.07919036000000003 0.032195379999999996 0.85804811 1.0000\n O O21 1.0 0.6786939 0.98614956 0.31298069 1.0000\n O O22 1.0 0.3213061 0.48614956000000004 0.18701931 1.0000\n O O23 1.0 0.3213060999999999 0.01385044 0.68701931 1.0000\n O O24 1.0 0.6786939000000002 0.5138504399999997 0.81298069 1.0000\n O O25 1.0 0.35528141 0.5857841 0.3761011 1.0000\n O O26 1.0 0.64471859 0.0857841 0.1238989 1.0000\n O O27 1.0 0.64471859 0.4142159 0.6238989 1.0000\n O O28 1.0 0.3552814099999998 0.9142158999999996 0.8761011 1.0000\n O O29 1.0 0.43801766000000014 0.30099332 0.4194457900000001 1.0000\n O O30 1.0 0.56198234 0.80099332 0.08055421 1.0000\n O O31 1.0 0.56198234 0.69900668 0.58055421 1.0000\n O O32 1.0 0.4380176599999999 0.1990066799999999 0.91944579 1.0000\n O O33 1.0 0.48729999000000024 0.8636962199999997 0.38314021000000015 1.0000\n O O34 1.0 0.51270001 0.36369622 0.11685979 1.0000\n O O35 1.0 0.51270001 0.13630378 0.61685979 1.0000\n O O36 1.0 0.48729999000000007 0.63630378 0.88314021 1.0000\n Rb Rb1 1.0 0.28856327100000007 0.7705074184999999 0.77158382416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9d818d8-6bdd-4daa-a819-ebf71734efd1", "mp_id": "mp-980108", "action_prompt": "Insert a C atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.64 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Mg2Ir2O12\n_chemical_formula_sum \"Sm4 Mg2 Ir2 O12\"\n_cell_length_a 5.760194\n_cell_length_b 5.428014\n_cell_length_c 9.48535488\n_cell_angle_alpha 55.3260366\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9319089999999999 0.7311710000000002 0.7490979999999997 1.0000\n Sm Sm2 1.0 0.431909 0.2688290000000002 0.7509019999999996 1.0000\n Sm Sm3 1.0 0.5680909999999999 0.7311710000000001 0.24909799999999996 1.0000\n Sm Sm4 1.0 0.068091 0.268829 0.250902 1.0000\n Mg Mg1 1.0 0.4999999999999999 1.6362861623056337e-16 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.19833099999999995 0.75072 0.554439 1.0000\n O O2 1.0 0.7008339999999998 0.6341529999999999 0.554855 1.0000\n O O3 1.0 0.034069 0.14628399999999997 0.747827 1.0000\n O O4 1.0 0.534069 0.8537160000000004 0.7521729999999996 1.0000\n O O5 1.0 0.200834 0.365847 0.945145 1.0000\n O O6 1.0 0.6983309999999999 0.2492800000000004 0.9455609999999997 1.0000\n O O7 1.0 0.301669 0.75072 0.05443899999999998 1.0000\n O O8 1.0 0.799166 0.6341529999999999 0.05485499999999998 1.0000\n O O9 1.0 0.46593099999999993 0.14628400000000005 0.2478269999999999 1.0000\n O O10 1.0 0.9659309999999998 0.853716 0.252173 1.0000\n O O11 1.0 0.299166 0.36584700000000003 0.44514499999999985 1.0000\n O O12 1.0 0.801669 0.24928000000000014 0.4455609999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Mg2Ir2O12C\n_chemical_formula_sum \"Sm4 Mg2 Ir2 O12 C1\"\n_cell_length_a 5.760194\n_cell_length_b 5.428014\n_cell_length_c 9.48535488\n_cell_angle_alpha 55.3260366\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9319089999999999 0.7311710000000002 0.7490979999999997 1.0000\n Sm Sm2 1.0 0.431909 0.2688290000000002 0.7509019999999996 1.0000\n Sm Sm3 1.0 0.5680909999999999 0.7311710000000001 0.24909799999999996 1.0000\n Sm Sm4 1.0 0.068091 0.268829 0.250902 1.0000\n Mg Mg1 1.0 0.4999999999999999 1.6362861623056337e-16 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.19833099999999995 0.75072 0.554439 1.0000\n O O2 1.0 0.7008339999999998 0.6341529999999999 0.554855 1.0000\n O O3 1.0 0.034069 0.14628399999999997 0.747827 1.0000\n O O4 1.0 0.534069 0.8537160000000004 0.7521729999999996 1.0000\n O O5 1.0 0.200834 0.365847 0.945145 1.0000\n O O6 1.0 0.6983309999999999 0.2492800000000004 0.9455609999999997 1.0000\n O O7 1.0 0.301669 0.75072 0.05443899999999998 1.0000\n O O8 1.0 0.799166 0.6341529999999999 0.05485499999999998 1.0000\n O O9 1.0 0.46593099999999993 0.14628400000000005 0.2478269999999999 1.0000\n O O10 1.0 0.9659309999999998 0.853716 0.252173 1.0000\n O O11 1.0 0.299166 0.36584700000000003 0.44514499999999985 1.0000\n O O12 1.0 0.801669 0.24928000000000014 0.4455609999999998 1.0000\n C C1 1.0 0.23799999999999996 8.181430811528168e-17 0.23799999999999988 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ee97036-a76c-48c5-adf2-e7980e314e8b", "mp_id": "mp-1217947", "action_prompt": "Insert a Fr atom in the line between atoms at indices 5 and 31, and the inserted atom must be 0.69 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24Fr\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 Fr1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n Fr Fr1 1.0 0.259410912 0.9806714800000002 0.581725128 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98dcdf5e-d0e7-4184-b0ad-34a2a0a35bdc", "mp_id": "mp-697807", "action_prompt": "Insert a In atom in the line between atoms at indices 28 and 53, and the inserted atom must be 2.17 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn8P14O48\n_chemical_formula_sum \"Li2 Mn8 P14 O48\"\n_cell_length_a 10.312902\n_cell_length_b 10.477423819999998\n_cell_length_c 10.77161187\n_cell_angle_alpha 109.86704881\n_cell_angle_beta 111.33068254999999\n_cell_angle_gamma 105.63535246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559229 0.238712 0.6608 1.0000\n Li Li2 1.0 0.440771 0.761288 0.3392 1.0000\n Mn Mn1 1.0 0.496889 0.10287400000000001 0.257836 1.0000\n Mn Mn2 1.0 0.013031999999999988 0.176304 0.585954 1.0000\n Mn Mn3 1.0 0.986968 0.8236960000000002 0.414046 1.0000\n Mn Mn4 1.0 0.503111 0.8971260000000001 0.742164 1.0000\n Mn Mn5 1.0 0.010768999999999945 0.381792 0.073999 1.0000\n Mn Mn6 1.0 0.509043 0.6640319999999998 0.8914079999999996 1.0000\n Mn Mn7 1.0 0.490957 0.33596800000000004 0.10859199999999998 1.0000\n Mn Mn8 1.0 0.989231 0.618208 0.9260009999999999 1.0000\n P P1 1.0 0.805454 0.06318600000000002 0.733411 1.0000\n P P2 1.0 0.19488700000000003 0.6188430000000001 0.43455599999999983 1.0000\n P P3 1.0 0.19454600000000005 0.9368140000000001 0.266589 1.0000\n P P4 1.0 0.263184 0.022736999999999986 0.756914 1.0000\n P P5 1.0 0.251067 0.389599 0.523925 1.0000\n P P6 1.0 0.748933 0.610401 0.47607499999999997 1.0000\n P P7 1.0 0.805113 0.38115700000000013 0.5654439999999998 1.0000\n P P8 1.0 0.227188 0.20712700000000003 0.22639999999999993 1.0000\n P P9 1.0 0.73286 0.187031 0.11316899999999996 1.0000\n P P10 1.0 0.747678 0.547103 0.046217 1.0000\n P P11 1.0 0.25232199999999994 0.45289699999999994 0.9537829999999999 1.0000\n P P12 1.0 0.772812 0.7928730000000002 0.7735999999999998 1.0000\n P P13 1.0 0.26713999999999993 0.812969 0.8868309999999997 1.0000\n P P14 1.0 0.7368160000000001 0.9772630000000001 0.243086 1.0000\n O O1 1.0 0.6643010000000001 0.8326300000000001 0.09673699999999999 1.0000\n O O2 1.0 0.8831910000000001 0.7585120000000001 0.873701 1.0000\n O O3 1.0 0.36133 0.5940090000000001 0.9673769999999999 1.0000\n O O4 1.0 0.829143 0.44255999999999995 0.7279359999999997 1.0000\n O O5 1.0 0.3356990000000001 0.16737000000000013 0.903263 1.0000\n O O6 1.0 0.6340510000000001 0.7926640000000001 0.795933 1.0000\n O O7 1.0 0.372357 0.016325999999999913 0.35516899999999985 1.0000\n O O8 1.0 0.868114 0.2143330000000001 0.8718519999999998 1.0000\n O O9 1.0 0.12595800000000015 0.6777330000000001 0.844603 1.0000\n O O10 1.0 0.09106900000000001 0.6852740000000002 0.462911 1.0000\n O O11 1.0 0.620735 0.9977250000000001 0.2979059999999999 1.0000\n O O12 1.0 0.6426180000000001 0.06532899999999983 0.9478099999999999 1.0000\n O O13 1.0 0.379265 0.002274999999999918 0.7020939999999998 1.0000\n O O14 1.0 0.3964150000000001 0.494286 0.675993 1.0000\n O O15 1.0 0.8319150000000001 0.6855670000000001 0.205093 1.0000\n O O16 1.0 0.863914 0.07202600000000013 0.625334 1.0000\n O O17 1.0 0.603585 0.5057140000000001 0.3240069999999999 1.0000\n O O18 1.0 0.8740420000000001 0.322267 0.155397 1.0000\n O O19 1.0 0.6275670000000002 0.2756260000000001 0.46534999999999993 1.0000\n O O20 1.0 0.13188600000000006 0.7856670000000002 0.128148 1.0000\n O O21 1.0 0.87888 0.9929690000000001 0.3737359999999999 1.0000\n O O22 1.0 0.63867 0.405991 0.032623 1.0000\n O O23 1.0 0.37651900000000005 0.7684600000000001 0.8300229999999997 1.0000\n O O24 1.0 0.8653369999999998 0.953665 0.7931909999999998 1.0000\n O O25 1.0 0.15798199999999998 0.4756080000000001 0.46799399999999997 1.0000\n O O26 1.0 0.805831 0.116521 0.216618 1.0000\n O O27 1.0 0.309748 0.33072 0.40536399999999995 1.0000\n O O28 1.0 0.1300100000000001 0.4866760000000001 0.997532 1.0000\n O O29 1.0 0.857346 0.7517980000000001 0.492852 1.0000\n O O30 1.0 0.1211200000000001 0.007031000000000018 0.626264 1.0000\n O O31 1.0 0.3573819999999999 0.934671 0.05219 1.0000\n O O32 1.0 0.194169 0.883479 0.783382 1.0000\n O O33 1.0 0.116809 0.24148800000000004 0.12629899999999994 1.0000\n O O34 1.0 0.6234809999999998 0.23154 0.169977 1.0000\n O O35 1.0 0.349902 0.424136 0.081728 1.0000\n O O36 1.0 0.36594900000000014 0.20733600000000002 0.204067 1.0000\n O O37 1.0 0.17085700000000006 0.5574400000000002 0.272064 1.0000\n O O38 1.0 0.690252 0.66928 0.594636 1.0000\n O O39 1.0 0.142654 0.24820200000000003 0.507148 1.0000\n O O40 1.0 0.8699900000000002 0.513324 0.002468 1.0000\n O O41 1.0 0.13466300000000003 0.04633500000000003 0.206809 1.0000\n O O42 1.0 0.1360860000000002 0.9279740000000002 0.374666 1.0000\n O O43 1.0 0.6500980000000001 0.5758640000000002 0.9182719999999999 1.0000\n O O44 1.0 0.16808499999999987 0.3144329999999999 0.7949069999999997 1.0000\n O O45 1.0 0.37243299999999996 0.7243740000000001 0.5346499999999997 1.0000\n O O46 1.0 0.9089310000000002 0.314726 0.537089 1.0000\n O O47 1.0 0.8420180000000002 0.524392 0.532006 1.0000\n O O48 1.0 0.627643 0.983673 0.6448309999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn8P14O48In\n_chemical_formula_sum \"Li2 Mn8 P14 O48 In1\"\n_cell_length_a 10.312902\n_cell_length_b 10.477423819999998\n_cell_length_c 10.77161187\n_cell_angle_alpha 109.86704881\n_cell_angle_beta 111.33068254999999\n_cell_angle_gamma 105.63535246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559229 0.238712 0.6608 1.0000\n Li Li2 1.0 0.440771 0.761288 0.3392 1.0000\n Mn Mn1 1.0 0.496889 0.10287400000000001 0.257836 1.0000\n Mn Mn2 1.0 0.013031999999999988 0.176304 0.585954 1.0000\n Mn Mn3 1.0 0.986968 0.8236960000000002 0.414046 1.0000\n Mn Mn4 1.0 0.503111 0.8971260000000001 0.742164 1.0000\n Mn Mn5 1.0 0.010768999999999945 0.381792 0.073999 1.0000\n Mn Mn6 1.0 0.509043 0.6640319999999998 0.8914079999999996 1.0000\n Mn Mn7 1.0 0.490957 0.33596800000000004 0.10859199999999998 1.0000\n Mn Mn8 1.0 0.989231 0.618208 0.9260009999999999 1.0000\n P P1 1.0 0.805454 0.06318600000000002 0.733411 1.0000\n P P2 1.0 0.19488700000000003 0.6188430000000001 0.43455599999999983 1.0000\n P P3 1.0 0.19454600000000005 0.9368140000000001 0.266589 1.0000\n P P4 1.0 0.263184 0.022736999999999986 0.756914 1.0000\n P P5 1.0 0.251067 0.389599 0.523925 1.0000\n P P6 1.0 0.748933 0.610401 0.47607499999999997 1.0000\n P P7 1.0 0.805113 0.38115700000000013 0.5654439999999998 1.0000\n P P8 1.0 0.227188 0.20712700000000003 0.22639999999999993 1.0000\n P P9 1.0 0.73286 0.187031 0.11316899999999996 1.0000\n P P10 1.0 0.747678 0.547103 0.046217 1.0000\n P P11 1.0 0.25232199999999994 0.45289699999999994 0.9537829999999999 1.0000\n P P12 1.0 0.772812 0.7928730000000002 0.7735999999999998 1.0000\n P P13 1.0 0.26713999999999993 0.812969 0.8868309999999997 1.0000\n P P14 1.0 0.7368160000000001 0.9772630000000001 0.243086 1.0000\n O O1 1.0 0.6643010000000001 0.8326300000000001 0.09673699999999999 1.0000\n O O2 1.0 0.8831910000000001 0.7585120000000001 0.873701 1.0000\n O O3 1.0 0.36133 0.5940090000000001 0.9673769999999999 1.0000\n O O4 1.0 0.829143 0.44255999999999995 0.7279359999999997 1.0000\n O O5 1.0 0.3356990000000001 0.16737000000000013 0.903263 1.0000\n O O6 1.0 0.6340510000000001 0.7926640000000001 0.795933 1.0000\n O O7 1.0 0.372357 0.016325999999999913 0.35516899999999985 1.0000\n O O8 1.0 0.868114 0.2143330000000001 0.8718519999999998 1.0000\n O O9 1.0 0.12595800000000015 0.6777330000000001 0.844603 1.0000\n O O10 1.0 0.09106900000000001 0.6852740000000002 0.462911 1.0000\n O O11 1.0 0.620735 0.9977250000000001 0.2979059999999999 1.0000\n O O12 1.0 0.6426180000000001 0.06532899999999983 0.9478099999999999 1.0000\n O O13 1.0 0.379265 0.002274999999999918 0.7020939999999998 1.0000\n O O14 1.0 0.3964150000000001 0.494286 0.675993 1.0000\n O O15 1.0 0.8319150000000001 0.6855670000000001 0.205093 1.0000\n O O16 1.0 0.863914 0.07202600000000013 0.625334 1.0000\n O O17 1.0 0.603585 0.5057140000000001 0.3240069999999999 1.0000\n O O18 1.0 0.8740420000000001 0.322267 0.155397 1.0000\n O O19 1.0 0.6275670000000002 0.2756260000000001 0.46534999999999993 1.0000\n O O20 1.0 0.13188600000000006 0.7856670000000002 0.128148 1.0000\n O O21 1.0 0.87888 0.9929690000000001 0.3737359999999999 1.0000\n O O22 1.0 0.63867 0.405991 0.032623 1.0000\n O O23 1.0 0.37651900000000005 0.7684600000000001 0.8300229999999997 1.0000\n O O24 1.0 0.8653369999999998 0.953665 0.7931909999999998 1.0000\n O O25 1.0 0.15798199999999998 0.4756080000000001 0.46799399999999997 1.0000\n O O26 1.0 0.805831 0.116521 0.216618 1.0000\n O O27 1.0 0.309748 0.33072 0.40536399999999995 1.0000\n O O28 1.0 0.1300100000000001 0.4866760000000001 0.997532 1.0000\n O O29 1.0 0.857346 0.7517980000000001 0.492852 1.0000\n O O30 1.0 0.1211200000000001 0.007031000000000018 0.626264 1.0000\n O O31 1.0 0.3573819999999999 0.934671 0.05219 1.0000\n O O32 1.0 0.194169 0.883479 0.783382 1.0000\n O O33 1.0 0.116809 0.24148800000000004 0.12629899999999994 1.0000\n O O34 1.0 0.6234809999999998 0.23154 0.169977 1.0000\n O O35 1.0 0.349902 0.424136 0.081728 1.0000\n O O36 1.0 0.36594900000000014 0.20733600000000002 0.204067 1.0000\n O O37 1.0 0.17085700000000006 0.5574400000000002 0.272064 1.0000\n O O38 1.0 0.690252 0.66928 0.594636 1.0000\n O O39 1.0 0.142654 0.24820200000000003 0.507148 1.0000\n O O40 1.0 0.8699900000000002 0.513324 0.002468 1.0000\n O O41 1.0 0.13466300000000003 0.04633500000000003 0.206809 1.0000\n O O42 1.0 0.1360860000000002 0.9279740000000002 0.374666 1.0000\n O O43 1.0 0.6500980000000001 0.5758640000000002 0.9182719999999999 1.0000\n O O44 1.0 0.16808499999999987 0.3144329999999999 0.7949069999999997 1.0000\n O O45 1.0 0.37243299999999996 0.7243740000000001 0.5346499999999997 1.0000\n O O46 1.0 0.9089310000000002 0.314726 0.537089 1.0000\n O O47 1.0 0.8420180000000002 0.524392 0.532006 1.0000\n O O48 1.0 0.627643 0.983673 0.6448309999999998 1.0000\n In In1 1.0 0.15159021800000005 0.02979913800000002 0.665597858 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e00016d-6eab-4b11-9777-aa637a64d6e9", "mp_id": "mp-755699", "action_prompt": "Insert a Sb atom in the line between atoms at indices 10 and 14, and the inserted atom must be 0.69 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4CrCu3O8\n_chemical_formula_sum \"Li4 Cr1 Cu3 O8\"\n_cell_length_a 10.14217904\n_cell_length_b 10.14144136\n_cell_length_c 14.33816371\n_cell_angle_alpha 19.50460015000001\n_cell_angle_beta 19.503536469999972\n_cell_angle_gamma 33.61800237999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999980000000002 7.909202631561009e-17 0.5000019999999998 1.0000\n Li Li2 1.0 0.9999980000000002 0.5000000000000002 0.4999999999999998 1.0000\n Li Li3 1.0 0.4999980000000001 0.999998 0.5000019999999998 1.0000\n Li Li4 1.0 0.4999990000000002 0.4999970000000001 0.5000019999999998 1.0000\n Cr Cr1 1.0 2.4000000000075105e-05 2.2000000000000365e-05 0.9999719999999999 1.0000\n Cu Cu1 1.0 0.9999990000000002 0.5000040000000001 0.9999969999999999 1.0000\n Cu Cu2 1.0 0.500001 0.999992 4e-06 1.0000\n Cu Cu3 1.0 0.499993 0.499996 8e-06 1.0000\n O O1 1.0 0.9998020000000001 0.999683 0.258562 1.0000\n O O2 1.0 0.9999789999999993 0.506982 0.25229 1.0000\n O O3 1.0 0.5070050000000003 0.99992 0.25233199999999995 1.0000\n O O4 1.0 0.00019399999999995013 0.0003130000000000052 0.741442 1.0000\n O O5 1.0 0.4935999999999999 0.4935550000000001 0.265536 1.0000\n O O6 1.0 1.899999999999763e-05 0.49301300000000003 0.7477149999999999 1.0000\n O O7 1.0 0.492993 8.100000000000135e-05 0.747669 1.0000\n O O8 1.0 0.5063980000000001 0.5064410000000001 0.734468 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4CrCu3O8Sb\n_chemical_formula_sum \"Li4 Cr1 Cu3 O8 Sb1\"\n_cell_length_a 10.14217904\n_cell_length_b 10.14144136\n_cell_length_c 14.33816371\n_cell_angle_alpha 19.50460015000001\n_cell_angle_beta 19.503536469999972\n_cell_angle_gamma 33.61800237999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999980000000002 7.909202631561009e-17 0.5000019999999998 1.0000\n Li Li2 1.0 0.9999980000000002 0.5000000000000002 0.4999999999999998 1.0000\n Li Li3 1.0 0.4999980000000001 0.999998 0.5000019999999998 1.0000\n Li Li4 1.0 0.4999990000000002 0.4999970000000001 0.5000019999999998 1.0000\n Cr Cr1 1.0 2.4000000000075105e-05 2.2000000000000365e-05 0.9999719999999999 1.0000\n Cu Cu1 1.0 0.9999990000000002 0.5000040000000001 0.9999969999999999 1.0000\n Cu Cu2 1.0 0.500001 0.999992 4e-06 1.0000\n Cu Cu3 1.0 0.499993 0.499996 8e-06 1.0000\n O O1 1.0 0.9998020000000001 0.999683 0.258562 1.0000\n O O2 1.0 0.9999789999999993 0.506982 0.25229 1.0000\n O O3 1.0 0.5070050000000003 0.99992 0.25233199999999995 1.0000\n O O4 1.0 0.00019399999999995013 0.0003130000000000052 0.741442 1.0000\n O O5 1.0 0.4935999999999999 0.4935550000000001 0.265536 1.0000\n O O6 1.0 1.899999999999763e-05 0.49301300000000003 0.7477149999999999 1.0000\n O O7 1.0 0.492993 8.100000000000135e-05 0.747669 1.0000\n O O8 1.0 0.5063980000000001 0.5064410000000001 0.734468 1.0000\n Sb Sb1 1.0 0.504735056 0.837946082 0.33257659399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8fa2fa5-2c6f-4c17-93f1-e9df96168b0c", "mp_id": "mp-625941", "action_prompt": "Insert a Tb atom in the line between atoms at indices 11 and 5, and the inserted atom must be 0.74 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural TeH6O6\n_chemical_formula_sum \"Te1 H6 O6\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n", "output": "data_image0\n_chemical_formula_structural TeH6O6Tb\n_chemical_formula_sum \"Te1 H6 O6 Tb1\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n Tb Tb1 1.0 0.6677347600000003 0.8379360319999999 0.3322652399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc07a8c3-30f1-4099-a275-8f88487285ca", "mp_id": "mp-1179245", "action_prompt": "Insert a O atom in the line between atoms at indices 20 and 28, and the inserted atom must be 0.72 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6H12O20\n_chemical_formula_sum \"V6 H12 O20\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6H12O21\n_chemical_formula_sum \"V6 H12 O21\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n O O21 1.0 0.760774266 0.38909484699999997 0.7332107809999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "500141c1-e7ee-43d9-a50e-5aa04c6c0a21", "mp_id": "mp-1114234", "action_prompt": "Insert a Li atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.33 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2LiRhF6\n_chemical_formula_sum \"Na2 Li1 Rh1 F6\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2LiRhF6Li\n_chemical_formula_sum \"Na2 Li2 Rh1 F6\"\n_cell_length_a 5.63395672\n_cell_length_b 5.63395672\n_cell_length_c 5.63395672\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Na Na2 1.0 0.7500000000000003 0.75 0.7500000000000003 1.0000\n Li Li1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.25068100000000004 0.250681 0.749319 1.0000\n F F2 1.0 0.25068100000000043 0.749319 0.749319 1.0000\n F F3 1.0 0.7493189999999996 0.7493189999999998 0.2506810000000001 1.0000\n F F4 1.0 0.250681 0.7493189999999998 0.2506810000000001 1.0000\n F F5 1.0 0.749319 0.250681 0.749319 1.0000\n F F6 1.0 0.749319 0.250681 0.2506810000000001 1.0000\n Li Li2 1.0 0.25068100000000004 0.4875340499999999 0.5124659500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc7a386f-9dd8-4668-a1d4-86551889abc5", "mp_id": "mp-766386", "action_prompt": "Insert a Pt atom in the line between atoms at indices 18 and 13, and the inserted atom must be 7.67 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Fe2P8O32\n_chemical_formula_sum \"Mn6 Fe2 P8 O32\"\n_cell_length_a 11.53339526\n_cell_length_b 11.533395260000002\n_cell_length_c 4.92890101\n_cell_angle_alpha 89.99746044999999\n_cell_angle_beta 89.99746044999999\n_cell_angle_gamma 62.83675195000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.517066 0.01647 0.9307659999999998 1.0000\n Mn Mn2 1.0 0.016470000000000016 0.517066 0.9307659999999998 1.0000\n Mn Mn3 1.0 0.26545299999999994 0.767941 0.5688 1.0000\n Mn Mn4 1.0 0.767941 0.265453 0.5688 1.0000\n Mn Mn5 1.0 0.732306 0.732306 0.428894 1.0000\n Mn Mn6 1.0 0.9816860000000002 0.9816859999999998 0.073794 1.0000\n Fe Fe1 1.0 0.23694599999999996 0.236946 0.45782699999999993 1.0000\n Fe Fe2 1.0 0.487534 0.487534 0.04028 1.0000\n P P1 1.0 0.8250890000000001 0.825089 0.915585 1.0000\n P P2 1.0 0.32647899999999996 0.326479 0.911865 1.0000\n P P3 1.0 0.576979 0.576979 0.58596 1.0000\n P P4 1.0 0.074633 0.074633 0.586991 1.0000\n P P5 1.0 0.926472 0.4229490000000001 0.416845 1.0000\n P P6 1.0 0.4229490000000001 0.9264719999999999 0.416845 1.0000\n P P7 1.0 0.672339 0.177051 0.08294899999999998 1.0000\n P P8 1.0 0.17705100000000001 0.672339 0.08294899999999998 1.0000\n O O1 1.0 0.9017569999999998 0.9017569999999999 0.8557 1.0000\n O O2 1.0 0.402079 0.402079 0.843315 1.0000\n O O3 1.0 0.3877709999999999 0.189907 0.7640699999999999 1.0000\n O O4 1.0 0.8897489999999998 0.689261 0.772599 1.0000\n O O5 1.0 0.6892609999999999 0.8897490000000001 0.772599 1.0000\n O O6 1.0 0.18990699999999994 0.387771 0.7640699999999999 1.0000\n O O7 1.0 0.6833819999999998 0.185086 0.7721019999999998 1.0000\n O O8 1.0 0.185086 0.683382 0.7721019999999998 1.0000\n O O9 1.0 0.4340389999999999 0.9345430000000001 0.7277399999999999 1.0000\n O O10 1.0 0.934543 0.434039 0.7277399999999999 1.0000\n O O11 1.0 0.6391199999999999 0.441248 0.735166 1.0000\n O O12 1.0 0.44124800000000003 0.63912 0.735166 1.0000\n O O13 1.0 0.138441 0.937974 0.728472 1.0000\n O O14 1.0 0.9379739999999999 0.138441 0.728472 1.0000\n O O15 1.0 0.15062900000000004 0.150629 0.648146 1.0000\n O O16 1.0 0.6532249999999998 0.653225 0.6530369999999999 1.0000\n O O17 1.0 0.8473069999999998 0.34839 0.357526 1.0000\n O O18 1.0 0.3483899999999998 0.847307 0.357526 1.0000\n O O19 1.0 0.5592870000000001 0.862435 0.274564 1.0000\n O O20 1.0 0.06276 0.356622 0.277668 1.0000\n O O21 1.0 0.35662199999999994 0.06276 0.277668 1.0000\n O O22 1.0 0.8624349999999998 0.559287 0.274564 1.0000\n O O23 1.0 0.06421499999999998 0.064215 0.27684 1.0000\n O O24 1.0 0.566173 0.566173 0.280524 1.0000\n O O25 1.0 0.815024 0.815024 0.22549299999999997 1.0000\n O O26 1.0 0.31508199999999986 0.315082 0.217211 1.0000\n O O27 1.0 0.313795 0.606831 0.22153699999999998 1.0000\n O O28 1.0 0.808357 0.11230599999999999 0.22594599999999998 1.0000\n O O29 1.0 0.606831 0.313795 0.22153699999999998 1.0000\n O O30 1.0 0.112306 0.8083569999999999 0.22594599999999998 1.0000\n O O31 1.0 0.595263 0.100443 0.14250399999999996 1.0000\n O O32 1.0 0.100443 0.595263 0.14250399999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Fe2P8O32Pt\n_chemical_formula_sum \"Mn6 Fe2 P8 O32 Pt1\"\n_cell_length_a 11.53339526\n_cell_length_b 11.533395260000002\n_cell_length_c 4.92890101\n_cell_angle_alpha 89.99746044999999\n_cell_angle_beta 89.99746044999999\n_cell_angle_gamma 62.83675195000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.517066 0.01647 0.9307659999999998 1.0000\n Mn Mn2 1.0 0.016470000000000016 0.517066 0.9307659999999998 1.0000\n Mn Mn3 1.0 0.26545299999999994 0.767941 0.5688 1.0000\n Mn Mn4 1.0 0.767941 0.265453 0.5688 1.0000\n Mn Mn5 1.0 0.732306 0.732306 0.428894 1.0000\n Mn Mn6 1.0 0.9816860000000002 0.9816859999999998 0.073794 1.0000\n Fe Fe1 1.0 0.23694599999999996 0.236946 0.45782699999999993 1.0000\n Fe Fe2 1.0 0.487534 0.487534 0.04028 1.0000\n P P1 1.0 0.8250890000000001 0.825089 0.915585 1.0000\n P P2 1.0 0.32647899999999996 0.326479 0.911865 1.0000\n P P3 1.0 0.576979 0.576979 0.58596 1.0000\n P P4 1.0 0.074633 0.074633 0.586991 1.0000\n P P5 1.0 0.926472 0.4229490000000001 0.416845 1.0000\n P P6 1.0 0.4229490000000001 0.9264719999999999 0.416845 1.0000\n P P7 1.0 0.672339 0.177051 0.08294899999999998 1.0000\n P P8 1.0 0.17705100000000001 0.672339 0.08294899999999998 1.0000\n O O1 1.0 0.9017569999999998 0.9017569999999999 0.8557 1.0000\n O O2 1.0 0.402079 0.402079 0.843315 1.0000\n O O3 1.0 0.3877709999999999 0.189907 0.7640699999999999 1.0000\n O O4 1.0 0.8897489999999998 0.689261 0.772599 1.0000\n O O5 1.0 0.6892609999999999 0.8897490000000001 0.772599 1.0000\n O O6 1.0 0.18990699999999994 0.387771 0.7640699999999999 1.0000\n O O7 1.0 0.6833819999999998 0.185086 0.7721019999999998 1.0000\n O O8 1.0 0.185086 0.683382 0.7721019999999998 1.0000\n O O9 1.0 0.4340389999999999 0.9345430000000001 0.7277399999999999 1.0000\n O O10 1.0 0.934543 0.434039 0.7277399999999999 1.0000\n O O11 1.0 0.6391199999999999 0.441248 0.735166 1.0000\n O O12 1.0 0.44124800000000003 0.63912 0.735166 1.0000\n O O13 1.0 0.138441 0.937974 0.728472 1.0000\n O O14 1.0 0.9379739999999999 0.138441 0.728472 1.0000\n O O15 1.0 0.15062900000000004 0.150629 0.648146 1.0000\n O O16 1.0 0.6532249999999998 0.653225 0.6530369999999999 1.0000\n O O17 1.0 0.8473069999999998 0.34839 0.357526 1.0000\n O O18 1.0 0.3483899999999998 0.847307 0.357526 1.0000\n O O19 1.0 0.5592870000000001 0.862435 0.274564 1.0000\n O O20 1.0 0.06276 0.356622 0.277668 1.0000\n O O21 1.0 0.35662199999999994 0.06276 0.277668 1.0000\n O O22 1.0 0.8624349999999998 0.559287 0.274564 1.0000\n O O23 1.0 0.06421499999999998 0.064215 0.27684 1.0000\n O O24 1.0 0.566173 0.566173 0.280524 1.0000\n O O25 1.0 0.815024 0.815024 0.22549299999999997 1.0000\n O O26 1.0 0.31508199999999986 0.315082 0.217211 1.0000\n O O27 1.0 0.313795 0.606831 0.22153699999999998 1.0000\n O O28 1.0 0.808357 0.11230599999999999 0.22594599999999998 1.0000\n O O29 1.0 0.606831 0.313795 0.22153699999999998 1.0000\n O O30 1.0 0.112306 0.8083569999999999 0.22594599999999998 1.0000\n O O31 1.0 0.595263 0.100443 0.14250399999999996 1.0000\n O O32 1.0 0.100443 0.595263 0.14250399999999996 1.0000\n Pt Pt1 1.0 0.418235148 0.82777229 0.46337315 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcac208a-f4c1-451e-af5f-ecef6fb86a9e", "mp_id": "mp-757196", "action_prompt": "Insert a Tl atom in the line between atoms at indices 0 and 1, and the inserted atom must be 3.70 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4W4O14\n_chemical_formula_sum \"Hg4 W4 O14\"\n_cell_length_a 5.314241\n_cell_length_b 8.55690931\n_cell_length_c 9.0940042\n_cell_angle_alpha 105.56429948000002\n_cell_angle_beta 105.92332113\n_cell_angle_gamma 97.42922239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.7533290000000001 0.1895589999999999 0.8152689999999997 1.0000\n Hg Hg2 1.0 0.28587899999999994 0.9888579999999999 0.7133729999999999 1.0000\n Hg Hg3 1.0 0.714121 0.011142000000000013 0.286627 1.0000\n Hg Hg4 1.0 0.24667100000000003 0.810441 0.184731 1.0000\n W W1 1.0 0.780497 0.680836 0.792413 1.0000\n W W2 1.0 0.179803 0.453281 0.656018 1.0000\n W W3 1.0 0.8201970000000001 0.546719 0.343982 1.0000\n W W4 1.0 0.219503 0.319164 0.207587 1.0000\n O O1 1.0 0.17014999999999988 0.255761 0.991931 1.0000\n O O2 1.0 0.08292699999999995 0.554112 0.839077 1.0000\n O O3 1.0 0.535555 0.43715 0.740099 1.0000\n O O4 1.0 0.012518000000000008 0.240166 0.608857 1.0000\n O O5 1.0 0.42825199999999997 0.7020829999999999 0.7068569999999996 1.0000\n O O6 1.0 0.953115 0.870594 0.776141 1.0000\n O O7 1.0 0.846147 0.556927 0.568191 1.0000\n O O8 1.0 0.153853 0.443073 0.431809 1.0000\n O O9 1.0 0.046885 0.129406 0.223859 1.0000\n O O10 1.0 0.571748 0.297917 0.293143 1.0000\n O O11 1.0 0.987482 0.759834 0.391143 1.0000\n O O12 1.0 0.46444500000000005 0.56285 0.259901 1.0000\n O O13 1.0 0.917073 0.44588800000000006 0.160923 1.0000\n O O14 1.0 0.82985 0.744239 0.008068999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4W4O14Tl\n_chemical_formula_sum \"Hg4 W4 O14 Tl1\"\n_cell_length_a 5.314241\n_cell_length_b 8.55690931\n_cell_length_c 9.0940042\n_cell_angle_alpha 105.56429948000002\n_cell_angle_beta 105.92332113\n_cell_angle_gamma 97.42922239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.7533290000000001 0.1895589999999999 0.8152689999999997 1.0000\n Hg Hg2 1.0 0.28587899999999994 0.9888579999999999 0.7133729999999999 1.0000\n Hg Hg3 1.0 0.714121 0.011142000000000013 0.286627 1.0000\n Hg Hg4 1.0 0.24667100000000003 0.810441 0.184731 1.0000\n W W1 1.0 0.780497 0.680836 0.792413 1.0000\n W W2 1.0 0.179803 0.453281 0.656018 1.0000\n W W3 1.0 0.8201970000000001 0.546719 0.343982 1.0000\n W W4 1.0 0.219503 0.319164 0.207587 1.0000\n O O1 1.0 0.17014999999999988 0.255761 0.991931 1.0000\n O O2 1.0 0.08292699999999995 0.554112 0.839077 1.0000\n O O3 1.0 0.535555 0.43715 0.740099 1.0000\n O O4 1.0 0.012518000000000008 0.240166 0.608857 1.0000\n O O5 1.0 0.42825199999999997 0.7020829999999999 0.7068569999999996 1.0000\n O O6 1.0 0.953115 0.870594 0.776141 1.0000\n O O7 1.0 0.846147 0.556927 0.568191 1.0000\n O O8 1.0 0.153853 0.443073 0.431809 1.0000\n O O9 1.0 0.046885 0.129406 0.223859 1.0000\n O O10 1.0 0.571748 0.297917 0.293143 1.0000\n O O11 1.0 0.987482 0.759834 0.391143 1.0000\n O O12 1.0 0.46444500000000005 0.56285 0.259901 1.0000\n O O13 1.0 0.917073 0.44588800000000006 0.160923 1.0000\n O O14 1.0 0.82985 0.744239 0.008068999999999995 1.0000\n Tl Tl1 1.0 0.5308228 0.5700253239999999 0.7667665039999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "384bc615-11cd-4309-a1cb-1a173e3495da", "mp_id": "mp-768505", "action_prompt": "Insert a Zn atom in the line between atoms at indices 9 and 17, and the inserted atom must be 1.97 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu6Ga6O18\n_chemical_formula_sum \"Lu6 Ga6 O18\"\n_cell_length_a 5.90261744\n_cell_length_b 5.90261585\n_cell_length_c 11.574137249999998\n_cell_angle_alpha 89.99999338\n_cell_angle_beta 89.99995016\n_cell_angle_gamma 119.99938731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.33333332 0.66666497 0.23195968999999997 1.0000\n Lu Lu2 1.0 0.9999995 2.13e-06 0.27298811 1.0000\n Lu Lu3 1.0 0.9999953800000002 0.9999964500000001 0.77299083 1.0000\n Lu Lu4 1.0 0.33333156 0.66666284 0.73195965 1.0000\n Lu Lu5 1.0 0.66666829 0.33333259 0.73195988 1.0000\n Lu Lu6 1.0 0.66666839 0.33333326 0.23195930999999997 1.0000\n Ga Ga1 1.0 0.9999993200000001 0.66605515 0.49884447 1.0000\n Ga Ga2 1.0 2.2999999999030374e-07 0.33394341 0.99884667 1.0000\n Ga Ga3 1.0 0.33394687 0.33394718 0.49884424 1.0000\n Ga Ga4 1.0 0.66605415 0.66605306 0.9988467199999999 1.0000\n Ga Ga5 1.0 0.33394417 9.000000000000029e-08 0.9988451599999999 1.0000\n Ga Ga6 1.0 0.66605462 0.9999989599999999 0.49884406 1.0000\n O O1 1.0 0.9999994 0.69478637 0.66331082 1.0000\n O O2 1.0 0.9999944600000001 0.6385976 0.33570979 1.0000\n O O3 1.0 2.2099999999894274e-06 0.36140204 0.83571293 1.0000\n O O4 1.0 0.9999993200000002 0.30521236 0.16331341 1.0000\n O O5 1.0 0.33333155 0.66666418 0.01916189 1.0000\n O O6 1.0 2.5900000000000006e-06 4.76e-06 0.47444858 1.0000\n O O7 1.0 0.99999969 0.99999913 0.97446087 1.0000\n O O8 1.0 0.33333257 0.66666936 0.5191506 1.0000\n O O9 1.0 0.30520855 0.30521323 0.66330667 1.0000\n O O10 1.0 0.3614063 0.3614007 0.33571056 1.0000\n O O11 1.0 0.30521131 1.0300000000000003e-06 0.16331093 1.0000\n O O12 1.0 0.63860067 0.63859845 0.8357148099999999 1.0000\n O O13 1.0 0.69479518 0.69479403 0.16330913 1.0000\n O O14 1.0 0.36140475 8.46e-06 0.83571175 1.0000\n O O15 1.0 0.66667028 0.33333514 0.51914995 1.0000\n O O16 1.0 0.66666774 0.33333203 0.01916017 1.0000\n O O17 1.0 0.63859118 0.99999135 0.33570998 1.0000\n O O18 1.0 0.6947844700000001 0.9999987100000001 0.66330937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu6Ga6O18Zn\n_chemical_formula_sum \"Lu6 Ga6 O18 Zn1\"\n_cell_length_a 5.90261744\n_cell_length_b 5.90261585\n_cell_length_c 11.574137249999998\n_cell_angle_alpha 89.99999338\n_cell_angle_beta 89.99995016\n_cell_angle_gamma 119.99938731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.33333332 0.66666497 0.23195968999999997 1.0000\n Lu Lu2 1.0 0.9999995 2.13e-06 0.27298811 1.0000\n Lu Lu3 1.0 0.9999953800000002 0.9999964500000001 0.77299083 1.0000\n Lu Lu4 1.0 0.33333156 0.66666284 0.73195965 1.0000\n Lu Lu5 1.0 0.66666829 0.33333259 0.73195988 1.0000\n Lu Lu6 1.0 0.66666839 0.33333326 0.23195930999999997 1.0000\n Ga Ga1 1.0 0.9999993200000001 0.66605515 0.49884447 1.0000\n Ga Ga2 1.0 2.2999999999030374e-07 0.33394341 0.99884667 1.0000\n Ga Ga3 1.0 0.33394687 0.33394718 0.49884424 1.0000\n Ga Ga4 1.0 0.66605415 0.66605306 0.9988467199999999 1.0000\n Ga Ga5 1.0 0.33394417 9.000000000000029e-08 0.9988451599999999 1.0000\n Ga Ga6 1.0 0.66605462 0.9999989599999999 0.49884406 1.0000\n O O1 1.0 0.9999994 0.69478637 0.66331082 1.0000\n O O2 1.0 0.9999944600000001 0.6385976 0.33570979 1.0000\n O O3 1.0 2.2099999999894274e-06 0.36140204 0.83571293 1.0000\n O O4 1.0 0.9999993200000002 0.30521236 0.16331341 1.0000\n O O5 1.0 0.33333155 0.66666418 0.01916189 1.0000\n O O6 1.0 2.5900000000000006e-06 4.76e-06 0.47444858 1.0000\n O O7 1.0 0.99999969 0.99999913 0.97446087 1.0000\n O O8 1.0 0.33333257 0.66666936 0.5191506 1.0000\n O O9 1.0 0.30520855 0.30521323 0.66330667 1.0000\n O O10 1.0 0.3614063 0.3614007 0.33571056 1.0000\n O O11 1.0 0.30521131 1.0300000000000003e-06 0.16331093 1.0000\n O O12 1.0 0.63860067 0.63859845 0.8357148099999999 1.0000\n O O13 1.0 0.69479518 0.69479403 0.16330913 1.0000\n O O14 1.0 0.36140475 8.46e-06 0.83571175 1.0000\n O O15 1.0 0.66667028 0.33333514 0.51914995 1.0000\n O O16 1.0 0.66666774 0.33333203 0.01916017 1.0000\n O O17 1.0 0.63859118 0.99999135 0.33570998 1.0000\n O O18 1.0 0.6947844700000001 0.9999987100000001 0.66330937 1.0000\n Zn Zn1 1.0 0.48488812568 0.48488792239999995 0.85621042592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a182afac-53e5-41a7-9bcf-dbc278a557cb", "mp_id": "mp-1208355", "action_prompt": "Insert a Ba atom in the line between atoms at indices 11 and 9, and the inserted atom must be 1.93 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4As4O8\n_chemical_formula_sum \"Tb4 As4 O8\"\n_cell_length_a 7.00963605\n_cell_length_b 7.00963605\n_cell_length_c 7.009636050000001\n_cell_angle_alpha 109.77864946\n_cell_angle_beta 109.77864946\n_cell_angle_gamma 108.85809727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.875 0.625 0.25 1.0000\n Tb Tb2 1.0 0.375 0.625 0.25 1.0000\n Tb Tb3 1.0 0.375 0.125 0.75 1.0000\n Tb Tb4 1.0 0.375 0.625 0.75 1.0000\n As As1 1.0 0.375 0.125 0.25 1.0000\n As As2 1.0 0.8750000000000002 0.125 0.25 1.0000\n As As3 1.0 0.875 0.625 0.75 1.0000\n As As4 1.0 0.8750000000000003 0.125 0.75 1.0000\n O O1 1.0 0.2263440000000001 0.8865190000000003 0.33982500000000004 1.0000\n O O2 1.0 0.11348100000000003 0.4533060000000001 0.33982500000000004 1.0000\n O O3 1.0 0.11348100000000005 0.773656 0.6601750000000001 1.0000\n O O4 1.0 0.523656 0.363481 0.160175 1.0000\n O O5 1.0 0.5466940000000003 0.8865190000000002 0.6601750000000001 1.0000\n O O6 1.0 0.636519 0.796694 0.160175 1.0000\n O O7 1.0 0.636519 0.476344 0.839825 1.0000\n O O8 1.0 0.20330600000000004 0.363481 0.839825 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4As4O8Ba\n_chemical_formula_sum \"Tb4 As4 O8 Ba1\"\n_cell_length_a 7.00963605\n_cell_length_b 7.00963605\n_cell_length_c 7.009636050000001\n_cell_angle_alpha 109.77864946\n_cell_angle_beta 109.77864946\n_cell_angle_gamma 108.85809727\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.875 0.625 0.25 1.0000\n Tb Tb2 1.0 0.375 0.625 0.25 1.0000\n Tb Tb3 1.0 0.375 0.125 0.75 1.0000\n Tb Tb4 1.0 0.375 0.625 0.75 1.0000\n As As1 1.0 0.375 0.125 0.25 1.0000\n As As2 1.0 0.8750000000000002 0.125 0.25 1.0000\n As As3 1.0 0.875 0.625 0.75 1.0000\n As As4 1.0 0.8750000000000003 0.125 0.75 1.0000\n O O1 1.0 0.2263440000000001 0.8865190000000003 0.33982500000000004 1.0000\n O O2 1.0 0.11348100000000003 0.4533060000000001 0.33982500000000004 1.0000\n O O3 1.0 0.11348100000000005 0.773656 0.6601750000000001 1.0000\n O O4 1.0 0.523656 0.363481 0.160175 1.0000\n O O5 1.0 0.5466940000000003 0.8865190000000002 0.6601750000000001 1.0000\n O O6 1.0 0.636519 0.796694 0.160175 1.0000\n O O7 1.0 0.636519 0.476344 0.839825 1.0000\n O O8 1.0 0.20330600000000004 0.363481 0.839825 1.0000\n Ba Ba1 1.0 0.3066734250000001 0.4109984250000001 0.25520985000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb54b6b9-299d-4840-af1f-08bed9306b61", "mp_id": "mp-978989", "action_prompt": "Insert a Ca atom in the line between atoms at indices 8 and 18, and the inserted atom must be 1.53 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tc14B6\n_chemical_formula_sum \"Tc14 B6\"\n_cell_length_a 7.46654839\n_cell_length_b 7.4665463800000005\n_cell_length_c 4.82992795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99981629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.5456270300000003 0.45437297 0.04837779 1.0000\n Tc Tc2 1.0 0.45437297 0.54562703 0.54837779 1.0000\n Tc Tc3 1.0 0.5456270300000003 0.09125506 0.04837579 1.0000\n Tc Tc4 1.0 0.9087449400000001 0.45437297 0.04837579 1.0000\n Tc Tc5 1.0 0.0912550600000001 0.54562703 0.54837579 1.0000\n Tc Tc6 1.0 0.45437297 0.90874494 0.54837579 1.0000\n Tc Tc7 1.0 0.12368069 0.87632031 0.25487013 1.0000\n Tc Tc8 1.0 0.87632031 0.12367969000000001 0.75487113 1.0000\n Tc Tc9 1.0 0.12368069 0.24736037 0.25486913 1.0000\n Tc Tc10 1.0 0.7526396300000003 0.87631931 0.25486913 1.0000\n Tc Tc11 1.0 0.24736137000000008 0.12368069 0.7548691299999999 1.0000\n Tc Tc12 1.0 0.87631931 0.75263963 0.7548691299999999 1.0000\n Tc Tc13 1.0 0.333333 0.666667 0.08192285 1.0000\n Tc Tc14 1.0 0.666667 0.333333 0.58192285 1.0000\n B B1 1.0 0.8107285900000003 0.6214591700000002 0.3401128 1.0000\n B B2 1.0 0.18927041000000022 0.8107295900000003 0.8401137999999999 1.0000\n B B3 1.0 0.8107305900000001 0.18926941 0.3401148 1.0000\n B B4 1.0 0.3785418300000001 0.18927241000000006 0.3401128 1.0000\n B B5 1.0 0.6214591700000001 0.8107285900000003 0.8401128 1.0000\n B B6 1.0 0.1892714100000001 0.37854083000000005 0.8401128 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tc14B6Ca\n_chemical_formula_sum \"Tc14 B6 Ca1\"\n_cell_length_a 7.46654839\n_cell_length_b 7.4665463800000005\n_cell_length_c 4.82992795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99981629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.5456270300000003 0.45437297 0.04837779 1.0000\n Tc Tc2 1.0 0.45437297 0.54562703 0.54837779 1.0000\n Tc Tc3 1.0 0.5456270300000003 0.09125506 0.04837579 1.0000\n Tc Tc4 1.0 0.9087449400000001 0.45437297 0.04837579 1.0000\n Tc Tc5 1.0 0.0912550600000001 0.54562703 0.54837579 1.0000\n Tc Tc6 1.0 0.45437297 0.90874494 0.54837579 1.0000\n Tc Tc7 1.0 0.12368069 0.87632031 0.25487013 1.0000\n Tc Tc8 1.0 0.87632031 0.12367969000000001 0.75487113 1.0000\n Tc Tc9 1.0 0.12368069 0.24736037 0.25486913 1.0000\n Tc Tc10 1.0 0.7526396300000003 0.87631931 0.25486913 1.0000\n Tc Tc11 1.0 0.24736137000000008 0.12368069 0.7548691299999999 1.0000\n Tc Tc12 1.0 0.87631931 0.75263963 0.7548691299999999 1.0000\n Tc Tc13 1.0 0.333333 0.666667 0.08192285 1.0000\n Tc Tc14 1.0 0.666667 0.333333 0.58192285 1.0000\n B B1 1.0 0.8107285900000003 0.6214591700000002 0.3401128 1.0000\n B B2 1.0 0.18927041000000022 0.8107295900000003 0.8401137999999999 1.0000\n B B3 1.0 0.8107305900000001 0.18926941 0.3401148 1.0000\n B B4 1.0 0.3785418300000001 0.18927241000000006 0.3401128 1.0000\n B B5 1.0 0.6214591700000001 0.8107285900000003 0.8401128 1.0000\n B B6 1.0 0.1892714100000001 0.37854083000000005 0.8401128 1.0000\n Ca Ca1 1.0 0.2794853542400001 0.42369462286000015 0.43805039871 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7ab17f5-4856-4dc2-b4e6-99a6935454ca", "mp_id": "mp-1079634", "action_prompt": "Insert a Pr atom in the line between atoms at indices 5 and 3, and the inserted atom must be 4.92 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Sn2Au4\n_chemical_formula_sum \"Tb4 Sn2 Au4\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Sn2Au4Pr\n_chemical_formula_sum \"Tb4 Sn2 Au4 Pr1\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n Pr Pr1 1.0 0.47221920536999984 0.38128079463 0.28449999999999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3efbb367-865d-41d4-9be2-101ad43502e0", "mp_id": "mp-1223532", "action_prompt": "Insert a Pt atom in the line between atoms at indices 10 and 9, and the inserted atom must be 2.59 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2La2C2O8\n_chemical_formula_sum \"K2 La2 C2 O8\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2La2C2O8Pt\n_chemical_formula_sum \"K2 La2 C2 O8 Pt1\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n Pt Pt1 1.0 0.0 0.6895566679999998 0.4426800070000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53469d4d-082d-4c41-a02b-0bc7b7c8f307", "mp_id": "mp-1043615", "action_prompt": "Insert a O atom in the line between atoms at indices 37 and 8, and the inserted atom must be 6.21 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Zn2P8O28\n_chemical_formula_sum \"Mn6 Zn2 P8 O28\"\n_cell_length_a 7.541915\n_cell_length_b 7.529579\n_cell_length_c 9.902182270000003\n_cell_angle_alpha 66.5660246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.120964 0.8083519999999998 0.5248120000000001 1.0000\n Mn Mn2 1.0 0.620964 0.19164799999999996 0.975188 1.0000\n Mn Mn3 1.0 0.879036 0.19164799999999996 0.47518800000000005 1.0000\n Mn Mn4 1.0 0.3790359999999998 0.808352 0.024812 1.0000\n Mn Mn5 1.0 0.0 0.0 0.0 1.0000\n Mn Mn6 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.911358 0.408081 0.701636 1.0000\n P P2 1.0 0.41135799999999983 0.5919189999999999 0.7983640000000001 1.0000\n P P3 1.0 0.088642 0.591919 0.2983640000000001 1.0000\n P P4 1.0 0.588642 0.40808099999999997 0.20163600000000007 1.0000\n P P5 1.0 0.21088 0.148869 0.682701 1.0000\n P P6 1.0 0.71088 0.851131 0.8172990000000001 1.0000\n P P7 1.0 0.7891199999999999 0.851131 0.3172990000000001 1.0000\n P P8 1.0 0.28912 0.148869 0.18270100000000006 1.0000\n O O1 1.0 0.38634399999999985 0.22285399999999986 0.5987510000000003 1.0000\n O O2 1.0 0.8863439999999997 0.777146 0.9012490000000001 1.0000\n O O3 1.0 0.6136559999999996 0.777146 0.401249 1.0000\n O O4 1.0 0.11365599999999998 0.222854 0.098751 1.0000\n O O5 1.0 0.378067 0.723905 0.633436 1.0000\n O O6 1.0 0.878067 0.2760949999999999 0.866564 1.0000\n O O7 1.0 0.6219329999999998 0.276095 0.366564 1.0000\n O O8 1.0 0.121933 0.723905 0.13343600000000003 1.0000\n O O9 1.0 0.7730029999999997 0.376881 0.599587 1.0000\n O O10 1.0 0.2730029999999999 0.623119 0.9004130000000001 1.0000\n O O11 1.0 0.22699699999999992 0.623119 0.400413 1.0000\n O O12 1.0 0.7269969999999997 0.3768810000000001 0.099587 1.0000\n O O13 1.0 0.100967 0.34138699999999983 0.6600410000000001 1.0000\n O O14 1.0 0.6009669999999998 0.6586130000000001 0.839959 1.0000\n O O15 1.0 0.8990329999999996 0.658613 0.339959 1.0000\n O O16 1.0 0.399033 0.341387 0.160041 1.0000\n O O17 1.0 0.551291 0.6129639999999998 0.184459 1.0000\n O O18 1.0 0.051291 0.387036 0.3155410000000002 1.0000\n O O19 1.0 0.448709 0.387036 0.815541 1.0000\n O O20 1.0 0.948709 0.612964 0.6844590000000002 1.0000\n O O21 1.0 0.778685 0.965947 0.15057 1.0000\n O O22 1.0 0.278685 0.034053 0.34943 1.0000\n O O23 1.0 0.221315 0.03405299999999997 0.84943 1.0000\n O O24 1.0 0.721315 0.9659469999999999 0.6505700000000001 1.0000\n O O25 1.0 0.396943 0.040102000000000006 0.108172 1.0000\n O O26 1.0 0.8969429999999997 0.9598980000000001 0.391828 1.0000\n O O27 1.0 0.603057 0.959898 0.8918280000000001 1.0000\n O O28 1.0 0.103057 0.04010200000000001 0.608172 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Zn2P8O29\n_chemical_formula_sum \"Mn6 Zn2 P8 O29\"\n_cell_length_a 7.541915\n_cell_length_b 7.529579\n_cell_length_c 9.902182270000003\n_cell_angle_alpha 66.5660246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.120964 0.8083519999999998 0.5248120000000001 1.0000\n Mn Mn2 1.0 0.620964 0.19164799999999996 0.975188 1.0000\n Mn Mn3 1.0 0.879036 0.19164799999999996 0.47518800000000005 1.0000\n Mn Mn4 1.0 0.3790359999999998 0.808352 0.024812 1.0000\n Mn Mn5 1.0 0.0 0.0 0.0 1.0000\n Mn Mn6 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999998 0.4999999999999999 0.49999999999999994 1.0000\n P P1 1.0 0.911358 0.408081 0.701636 1.0000\n P P2 1.0 0.41135799999999983 0.5919189999999999 0.7983640000000001 1.0000\n P P3 1.0 0.088642 0.591919 0.2983640000000001 1.0000\n P P4 1.0 0.588642 0.40808099999999997 0.20163600000000007 1.0000\n P P5 1.0 0.21088 0.148869 0.682701 1.0000\n P P6 1.0 0.71088 0.851131 0.8172990000000001 1.0000\n P P7 1.0 0.7891199999999999 0.851131 0.3172990000000001 1.0000\n P P8 1.0 0.28912 0.148869 0.18270100000000006 1.0000\n O O1 1.0 0.38634399999999985 0.22285399999999986 0.5987510000000003 1.0000\n O O2 1.0 0.8863439999999997 0.777146 0.9012490000000001 1.0000\n O O3 1.0 0.6136559999999996 0.777146 0.401249 1.0000\n O O4 1.0 0.11365599999999998 0.222854 0.098751 1.0000\n O O5 1.0 0.378067 0.723905 0.633436 1.0000\n O O6 1.0 0.878067 0.2760949999999999 0.866564 1.0000\n O O7 1.0 0.6219329999999998 0.276095 0.366564 1.0000\n O O8 1.0 0.121933 0.723905 0.13343600000000003 1.0000\n O O9 1.0 0.7730029999999997 0.376881 0.599587 1.0000\n O O10 1.0 0.2730029999999999 0.623119 0.9004130000000001 1.0000\n O O11 1.0 0.22699699999999992 0.623119 0.400413 1.0000\n O O12 1.0 0.7269969999999997 0.3768810000000001 0.099587 1.0000\n O O13 1.0 0.100967 0.34138699999999983 0.6600410000000001 1.0000\n O O14 1.0 0.6009669999999998 0.6586130000000001 0.839959 1.0000\n O O15 1.0 0.8990329999999996 0.658613 0.339959 1.0000\n O O16 1.0 0.399033 0.341387 0.160041 1.0000\n O O17 1.0 0.551291 0.6129639999999998 0.184459 1.0000\n O O18 1.0 0.051291 0.387036 0.3155410000000002 1.0000\n O O19 1.0 0.448709 0.387036 0.815541 1.0000\n O O20 1.0 0.948709 0.612964 0.6844590000000002 1.0000\n O O21 1.0 0.778685 0.965947 0.15057 1.0000\n O O22 1.0 0.278685 0.034053 0.34943 1.0000\n O O23 1.0 0.221315 0.03405299999999997 0.84943 1.0000\n O O24 1.0 0.721315 0.9659469999999999 0.6505700000000001 1.0000\n O O25 1.0 0.396943 0.040102000000000006 0.108172 1.0000\n O O26 1.0 0.8969429999999997 0.9598980000000001 0.391828 1.0000\n O O27 1.0 0.603057 0.959898 0.8918280000000001 1.0000\n O O28 1.0 0.103057 0.04010200000000001 0.608172 1.0000\n O O29 1.0 0.831008529 0.36057944399999997 0.656905838 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86e0af63-abf6-48df-bdfe-81c2d90616e8", "mp_id": "mp-1206319", "action_prompt": "Insert a Pu atom in the line between atoms at indices 0 and 2, and the inserted atom must be 4.15 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Co2Br6\n_chemical_formula_sum \"Rb2 Co2 Br6\"\n_cell_length_a 7.42861131\n_cell_length_b 7.42750215\n_cell_length_c 6.244587669999999\n_cell_angle_alpha 89.99999801\n_cell_angle_beta 90.00002781999999\n_cell_angle_gamma 119.99551734999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.3333282699999999 0.6666645899999999 0.74998559 1.0000\n Rb Rb2 1.0 0.6666720299999996 0.33333546000000003 0.25001447 1.0000\n Co Co1 1.0 0.9999999299999999 8.999999999999999e-08 1.2e-07 1.0000\n Co Co2 1.0 0.9999999699999998 8.999999999999999e-08 0.49999988 1.0000\n Br Br1 1.0 0.1609193999999999 0.32189866 0.25001157 1.0000\n Br Br2 1.0 0.8390805599999999 0.67810081 0.7499885300000001 1.0000\n Br Br3 1.0 0.6782609899999996 0.8391381 0.25001074 1.0000\n Br Br4 1.0 0.32173951 0.16086274 0.74998928 1.0000\n Br Br5 1.0 0.160921 0.83903279 0.25001115 1.0000\n Br Br6 1.0 0.8390783399999997 0.16096668 0.74998866 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Co2Br6Pu\n_chemical_formula_sum \"Rb2 Co2 Br6 Pu1\"\n_cell_length_a 7.42861131\n_cell_length_b 7.42750215\n_cell_length_c 6.244587669999999\n_cell_angle_alpha 89.99999801\n_cell_angle_beta 90.00002781999999\n_cell_angle_gamma 119.99551734999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.3333282699999999 0.6666645899999999 0.74998559 1.0000\n Rb Rb2 1.0 0.6666720299999996 0.33333546000000003 0.25001447 1.0000\n Co Co1 1.0 0.9999999299999999 8.999999999999999e-08 1.2e-07 1.0000\n Co Co2 1.0 0.9999999699999998 8.999999999999999e-08 0.49999988 1.0000\n Br Br1 1.0 0.1609193999999999 0.32189866 0.25001157 1.0000\n Br Br2 1.0 0.8390805599999999 0.67810081 0.7499885300000001 1.0000\n Br Br3 1.0 0.6782609899999996 0.8391381 0.25001074 1.0000\n Br Br4 1.0 0.32173951 0.16086274 0.74998928 1.0000\n Br Br5 1.0 0.160921 0.83903279 0.25001115 1.0000\n Br Br6 1.0 0.8390783399999997 0.16096668 0.74998866 1.0000\n Pu Pu1 1.0 0.11533153563999986 0.23066600699999998 0.2594950926199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5ba2faf-cb60-4637-9fd8-c2751397d108", "mp_id": "mp-850540", "action_prompt": "Insert a Dy atom in the line between atoms at indices 42 and 1, and the inserted atom must be 7.60 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Fe8P12O48\n_chemical_formula_sum \"Zn4 Fe8 P12 O48\"\n_cell_length_a 5.956416\n_cell_length_b 4.893716\n_cell_length_c 29.86220092\n_cell_angle_alpha 89.98575769\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.457267 0.92491 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.9571630000000001 0.908508 1.0000\n Zn Zn3 1.0 0.0 0.4523190000000001 0.591756 1.0000\n Zn Zn4 1.0 0.0 0.45258400000000004 0.258613 1.0000\n Fe Fe1 1.0 0.0 0.036718 0.757876 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.535688 0.741788 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.965875 0.575262 1.0000\n Fe Fe4 1.0 0.0 0.032779 0.42511799999999994 1.0000\n Fe Fe5 1.0 0.4999999999999999 0.5341450000000001 0.409081 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.9662050000000001 0.242042 1.0000\n Fe Fe7 1.0 0.0 0.034642 0.091938 1.0000\n Fe Fe8 1.0 0.4999999999999999 0.536335 0.075828 1.0000\n P P1 1.0 0.4999999999999999 0.416428 0.9688519999999999 1.0000\n P P2 1.0 0.0 0.9163960000000001 0.86452 1.0000\n P P3 1.0 0.4999999999999999 0.08319 0.800784 1.0000\n P P4 1.0 0.0 0.58264 0.698978 1.0000\n P P5 1.0 0.4999999999999999 0.41218800000000005 0.634122 1.0000\n P P6 1.0 0.0 0.925526 0.532086 1.0000\n P P7 1.0 0.4999999999999999 0.08233 0.46809 1.0000\n P P8 1.0 0.0 0.582106 0.365907 1.0000\n P P9 1.0 0.4999999999999999 0.411433 0.300925 1.0000\n P P10 1.0 0.0 0.925334 0.198937 1.0000\n P P11 1.0 0.4999999999999999 0.08187500000000002 0.134744 1.0000\n P P12 1.0 0.0 0.582774 0.032948 1.0000\n O O1 1.0 0.0 0.6601820000000002 0.983201 1.0000\n O O2 1.0 0.4999999999999999 0.728416 0.963676 1.0000\n O O3 1.0 0.297738 0.272486 0.945089 1.0000\n O O4 1.0 0.702262 0.272486 0.945089 1.0000\n O O5 1.0 0.797578 0.772095 0.888205 1.0000\n O O6 1.0 0.202422 0.772095 0.888205 1.0000\n O O7 1.0 0.0 0.229285 0.8695549999999997 1.0000\n O O8 1.0 0.4999999999999999 0.162288 0.850381 1.0000\n O O9 1.0 0.0 0.8468490000000001 0.81423 1.0000\n O O10 1.0 0.4999999999999999 0.774292 0.793792 1.0000\n O O11 1.0 0.299521 0.225985 0.77501 1.0000\n O O12 1.0 0.7004789999999999 0.225985 0.77501 1.0000\n O O13 1.0 0.7987969999999998 0.726266 0.724401 1.0000\n O O14 1.0 0.20120299999999997 0.726266 0.724401 1.0000\n O O15 1.0 0.0 0.273498 0.7063409999999999 1.0000\n O O16 1.0 0.4999999999999999 0.35288900000000006 0.684556 1.0000\n O O17 1.0 0.0 0.653587 0.649287 1.0000\n O O18 1.0 0.4999999999999999 0.719829 0.62627 1.0000\n O O19 1.0 0.301372 0.259802 0.609751 1.0000\n O O20 1.0 0.698628 0.259802 0.609751 1.0000\n O O21 1.0 0.204739 0.787163 0.556276 1.0000\n O O22 1.0 0.795261 0.787163 0.556276 1.0000\n O O23 1.0 0.0 0.236903 0.535783 1.0000\n O O24 1.0 0.4999999999999999 0.156852 0.517734 1.0000\n O O25 1.0 0.0 0.8471430000000001 0.4819889999999999 1.0000\n O O26 1.0 0.4999999999999999 0.77282 0.461106 1.0000\n O O27 1.0 0.29878399999999994 0.226372 0.442812 1.0000\n O O28 1.0 0.701216 0.226372 0.442812 1.0000\n O O29 1.0 0.7987119999999999 0.726229 0.391424 1.0000\n O O30 1.0 0.201288 0.726229 0.391424 1.0000\n O O31 1.0 0.0 0.27314 0.373701 1.0000\n O O32 1.0 0.4999999999999999 0.352673 0.351415 1.0000\n O O33 1.0 0.0 0.653251 0.316254 1.0000\n O O34 1.0 0.4999999999999999 0.719467 0.293082 1.0000\n O O35 1.0 0.301599 0.259828 0.276573 1.0000\n O O36 1.0 0.698401 0.259828 0.276573 1.0000\n O O37 1.0 0.2043 0.78737 0.22296 1.0000\n O O38 1.0 0.7956999999999999 0.78737 0.22296 1.0000\n O O39 1.0 0.0 0.23671499999999998 0.202523 1.0000\n O O40 1.0 0.4999999999999999 0.155082 0.184319 1.0000\n O O41 1.0 0.0 0.847279 0.148763 1.0000\n O O42 1.0 0.4999999999999999 0.772534 0.127706 1.0000\n O O43 1.0 0.298581 0.225709 0.109568 1.0000\n O O44 1.0 0.701419 0.225709 0.109568 1.0000\n O O45 1.0 0.799199 0.725607 0.058566 1.0000\n O O46 1.0 0.20080099999999995 0.725607 0.058566 1.0000\n O O47 1.0 0.0 0.274095 0.040261 1.0000\n O O48 1.0 0.4999999999999999 0.347167 0.019193 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Fe8P12O48Dy\n_chemical_formula_sum \"Zn4 Fe8 P12 O48 Dy1\"\n_cell_length_a 5.956416\n_cell_length_b 4.893716\n_cell_length_c 29.86220092\n_cell_angle_alpha 89.98575769\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.457267 0.92491 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.9571630000000001 0.908508 1.0000\n Zn Zn3 1.0 0.0 0.4523190000000001 0.591756 1.0000\n Zn Zn4 1.0 0.0 0.45258400000000004 0.258613 1.0000\n Fe Fe1 1.0 0.0 0.036718 0.757876 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.535688 0.741788 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.965875 0.575262 1.0000\n Fe Fe4 1.0 0.0 0.032779 0.42511799999999994 1.0000\n Fe Fe5 1.0 0.4999999999999999 0.5341450000000001 0.409081 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.9662050000000001 0.242042 1.0000\n Fe Fe7 1.0 0.0 0.034642 0.091938 1.0000\n Fe Fe8 1.0 0.4999999999999999 0.536335 0.075828 1.0000\n P P1 1.0 0.4999999999999999 0.416428 0.9688519999999999 1.0000\n P P2 1.0 0.0 0.9163960000000001 0.86452 1.0000\n P P3 1.0 0.4999999999999999 0.08319 0.800784 1.0000\n P P4 1.0 0.0 0.58264 0.698978 1.0000\n P P5 1.0 0.4999999999999999 0.41218800000000005 0.634122 1.0000\n P P6 1.0 0.0 0.925526 0.532086 1.0000\n P P7 1.0 0.4999999999999999 0.08233 0.46809 1.0000\n P P8 1.0 0.0 0.582106 0.365907 1.0000\n P P9 1.0 0.4999999999999999 0.411433 0.300925 1.0000\n P P10 1.0 0.0 0.925334 0.198937 1.0000\n P P11 1.0 0.4999999999999999 0.08187500000000002 0.134744 1.0000\n P P12 1.0 0.0 0.582774 0.032948 1.0000\n O O1 1.0 0.0 0.6601820000000002 0.983201 1.0000\n O O2 1.0 0.4999999999999999 0.728416 0.963676 1.0000\n O O3 1.0 0.297738 0.272486 0.945089 1.0000\n O O4 1.0 0.702262 0.272486 0.945089 1.0000\n O O5 1.0 0.797578 0.772095 0.888205 1.0000\n O O6 1.0 0.202422 0.772095 0.888205 1.0000\n O O7 1.0 0.0 0.229285 0.8695549999999997 1.0000\n O O8 1.0 0.4999999999999999 0.162288 0.850381 1.0000\n O O9 1.0 0.0 0.8468490000000001 0.81423 1.0000\n O O10 1.0 0.4999999999999999 0.774292 0.793792 1.0000\n O O11 1.0 0.299521 0.225985 0.77501 1.0000\n O O12 1.0 0.7004789999999999 0.225985 0.77501 1.0000\n O O13 1.0 0.7987969999999998 0.726266 0.724401 1.0000\n O O14 1.0 0.20120299999999997 0.726266 0.724401 1.0000\n O O15 1.0 0.0 0.273498 0.7063409999999999 1.0000\n O O16 1.0 0.4999999999999999 0.35288900000000006 0.684556 1.0000\n O O17 1.0 0.0 0.653587 0.649287 1.0000\n O O18 1.0 0.4999999999999999 0.719829 0.62627 1.0000\n O O19 1.0 0.301372 0.259802 0.609751 1.0000\n O O20 1.0 0.698628 0.259802 0.609751 1.0000\n O O21 1.0 0.204739 0.787163 0.556276 1.0000\n O O22 1.0 0.795261 0.787163 0.556276 1.0000\n O O23 1.0 0.0 0.236903 0.535783 1.0000\n O O24 1.0 0.4999999999999999 0.156852 0.517734 1.0000\n O O25 1.0 0.0 0.8471430000000001 0.4819889999999999 1.0000\n O O26 1.0 0.4999999999999999 0.77282 0.461106 1.0000\n O O27 1.0 0.29878399999999994 0.226372 0.442812 1.0000\n O O28 1.0 0.701216 0.226372 0.442812 1.0000\n O O29 1.0 0.7987119999999999 0.726229 0.391424 1.0000\n O O30 1.0 0.201288 0.726229 0.391424 1.0000\n O O31 1.0 0.0 0.27314 0.373701 1.0000\n O O32 1.0 0.4999999999999999 0.352673 0.351415 1.0000\n O O33 1.0 0.0 0.653251 0.316254 1.0000\n O O34 1.0 0.4999999999999999 0.719467 0.293082 1.0000\n O O35 1.0 0.301599 0.259828 0.276573 1.0000\n O O36 1.0 0.698401 0.259828 0.276573 1.0000\n O O37 1.0 0.2043 0.78737 0.22296 1.0000\n O O38 1.0 0.7956999999999999 0.78737 0.22296 1.0000\n O O39 1.0 0.0 0.23671499999999998 0.202523 1.0000\n O O40 1.0 0.4999999999999999 0.155082 0.184319 1.0000\n O O41 1.0 0.0 0.847279 0.148763 1.0000\n O O42 1.0 0.4999999999999999 0.772534 0.127706 1.0000\n O O43 1.0 0.298581 0.225709 0.109568 1.0000\n O O44 1.0 0.701419 0.225709 0.109568 1.0000\n O O45 1.0 0.799199 0.725607 0.058566 1.0000\n O O46 1.0 0.20080099999999995 0.725607 0.058566 1.0000\n O O47 1.0 0.0 0.274095 0.040261 1.0000\n O O48 1.0 0.4999999999999999 0.347167 0.019193 1.0000\n Dy Dy1 1.0 0.4582881199999999 0.8107171900000001 0.8457690299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5e112be-493f-4348-b3ba-f03cb8ac1187", "mp_id": "mp-549058", "action_prompt": "Insert a Pm atom in the line between atoms at indices 5 and 1, and the inserted atom must be 7.86 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4Se4O2F4\n_chemical_formula_sum \"Ba4 Fe4 Se4 O2 F4\"\n_cell_length_a 4.26583749\n_cell_length_b 4.2657151\n_cell_length_c 19.946585160000005\n_cell_angle_alpha 89.99747917\n_cell_angle_beta 89.99713968999998\n_cell_angle_gamma 90.00067606999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999987 0.999987 0.329744 1.0000\n Ba Ba2 1.0 0.49998700000000007 0.49998699999999996 0.829744 1.0000\n Ba Ba3 1.0 0.500013 0.500013 0.170256 1.0000\n Ba Ba4 1.0 1.3e-05 1.2999999999999987e-05 0.670256 1.0000\n Fe Fe1 1.0 0.4999999999999999 1.2708328464798107e-20 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 5.839944788493497e-17 0.4999999999999999 0.4999999999999999 1.0000\n Se Se1 1.0 0.49977600000000005 0.49978 0.409556 1.0000\n Se Se2 1.0 0.9997759999999999 0.99978 0.909556 1.0000\n Se Se3 1.0 0.00022400000000000002 0.000221 0.090444 1.0000\n Se Se4 1.0 0.500224 0.500221 0.590444 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O2 1.0 1.499494935771474e-25 1.2708328464798107e-20 0.4999999999999999 1.0000\n F F1 1.0 0.999995 0.500002 0.250006 1.0000\n F F2 1.0 0.499995 1.99999999999999e-06 0.750006 1.0000\n F F3 1.0 0.500005 0.9999980000000002 0.24999399999999997 1.0000\n F F4 1.0 4.999999999999996e-06 0.49999799999999994 0.749994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4Se4O2F4Pm\n_chemical_formula_sum \"Ba4 Fe4 Se4 O2 F4 Pm1\"\n_cell_length_a 4.26583749\n_cell_length_b 4.2657151\n_cell_length_c 19.946585160000005\n_cell_angle_alpha 89.99747917\n_cell_angle_beta 89.99713968999998\n_cell_angle_gamma 90.00067606999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999987 0.999987 0.329744 1.0000\n Ba Ba2 1.0 0.49998700000000007 0.49998699999999996 0.829744 1.0000\n Ba Ba3 1.0 0.500013 0.500013 0.170256 1.0000\n Ba Ba4 1.0 1.3e-05 1.2999999999999987e-05 0.670256 1.0000\n Fe Fe1 1.0 0.4999999999999999 1.2708328464798107e-20 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe4 1.0 5.839944788493497e-17 0.4999999999999999 0.4999999999999999 1.0000\n Se Se1 1.0 0.49977600000000005 0.49978 0.409556 1.0000\n Se Se2 1.0 0.9997759999999999 0.99978 0.909556 1.0000\n Se Se3 1.0 0.00022400000000000002 0.000221 0.090444 1.0000\n Se Se4 1.0 0.500224 0.500221 0.590444 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O2 1.0 1.499494935771474e-25 1.2708328464798107e-20 0.4999999999999999 1.0000\n F F1 1.0 0.999995 0.500002 0.250006 1.0000\n F F2 1.0 0.499995 1.99999999999999e-06 0.750006 1.0000\n F F3 1.0 0.500005 0.9999980000000002 0.24999399999999997 1.0000\n F F4 1.0 4.999999999999996e-06 0.49999799999999994 0.749994 1.0000\n Pm Pm1 1.0 0.49999387700000003 0.23549387699999993 0.39080942399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b63e1be-6cfe-4ffa-8d88-bc6e8aa0d263", "mp_id": "mp-1192688", "action_prompt": "Insert a Fr atom in the line between atoms at indices 12 and 24, and the inserted atom must be 2.26 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4N24\n_chemical_formula_sum \"Zn4 N24\"\n_cell_length_a 3.46225614\n_cell_length_b 16.34917739\n_cell_length_c 7.37629299\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.7166702\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.9347877299999998 0.91642375 0.39795019 1.0000\n Zn Zn2 1.0 0.9347877299999998 0.58357625 0.8979501900000003 1.0000\n Zn Zn3 1.0 0.06521226999999999 0.08357625000000005 0.60204981 1.0000\n Zn Zn4 1.0 0.06521227000000002 0.41642375 0.10204981000000005 1.0000\n N N1 1.0 0.3856526700000001 0.86326947 0.3355913400000001 1.0000\n N N2 1.0 0.38565267000000014 0.63673053 0.8355913400000003 1.0000\n N N3 1.0 0.6143473300000001 0.13673053 0.6644086600000001 1.0000\n N N4 1.0 0.61434733 0.36326947 0.16440866 1.0000\n N N5 1.0 0.2927564799999998 0.80095071 0.2375439 1.0000\n N N6 1.0 0.29275647999999976 0.69904929 0.7375439 1.0000\n N N7 1.0 0.7072435199999999 0.19904929 0.7624561 1.0000\n N N8 1.0 0.7072435199999999 0.30095071 0.2624561000000001 1.0000\n N N9 1.0 0.19973637 0.74284698 0.14551594 1.0000\n N N10 1.0 0.19973636999999983 0.7571530200000002 0.64551594 1.0000\n N N11 1.0 0.80026363 0.25715302 0.85448406 1.0000\n N N12 1.0 0.80026363 0.24284698000000002 0.35448406000000016 1.0000\n N N13 1.0 0.1576193200000001 0.96273083 0.6727375300000001 1.0000\n N N14 1.0 0.15761931999999998 0.53726917 0.17273753000000003 1.0000\n N N15 1.0 0.8423806800000001 0.03726917 0.3272624700000001 1.0000\n N N16 1.0 0.8423806800000002 0.46273083 0.8272624700000003 1.0000\n N N17 1.0 0.39534380999999985 0.93273985 0.8224997600000001 1.0000\n N N18 1.0 0.3953438099999999 0.56726015 0.32249976 1.0000\n N N19 1.0 0.60465619 0.06726015 0.17750024 1.0000\n N N20 1.0 0.6046561900000004 0.43273985000000015 0.6775002400000003 1.0000\n N N21 1.0 0.6187378899999998 0.90439403 0.9648107500000003 1.0000\n N N22 1.0 0.6187378899999998 0.59560597 0.46481075 1.0000\n N N23 1.0 0.3812621099999999 0.09560597 0.03518925000000001 1.0000\n N N24 1.0 0.3812621099999999 0.4043940300000002 0.5351892500000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4N24Fr\n_chemical_formula_sum \"Zn4 N24 Fr1\"\n_cell_length_a 3.46225614\n_cell_length_b 16.34917739\n_cell_length_c 7.37629299\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.7166702\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.9347877299999998 0.91642375 0.39795019 1.0000\n Zn Zn2 1.0 0.9347877299999998 0.58357625 0.8979501900000003 1.0000\n Zn Zn3 1.0 0.06521226999999999 0.08357625000000005 0.60204981 1.0000\n Zn Zn4 1.0 0.06521227000000002 0.41642375 0.10204981000000005 1.0000\n N N1 1.0 0.3856526700000001 0.86326947 0.3355913400000001 1.0000\n N N2 1.0 0.38565267000000014 0.63673053 0.8355913400000003 1.0000\n N N3 1.0 0.6143473300000001 0.13673053 0.6644086600000001 1.0000\n N N4 1.0 0.61434733 0.36326947 0.16440866 1.0000\n N N5 1.0 0.2927564799999998 0.80095071 0.2375439 1.0000\n N N6 1.0 0.29275647999999976 0.69904929 0.7375439 1.0000\n N N7 1.0 0.7072435199999999 0.19904929 0.7624561 1.0000\n N N8 1.0 0.7072435199999999 0.30095071 0.2624561000000001 1.0000\n N N9 1.0 0.19973637 0.74284698 0.14551594 1.0000\n N N10 1.0 0.19973636999999983 0.7571530200000002 0.64551594 1.0000\n N N11 1.0 0.80026363 0.25715302 0.85448406 1.0000\n N N12 1.0 0.80026363 0.24284698000000002 0.35448406000000016 1.0000\n N N13 1.0 0.1576193200000001 0.96273083 0.6727375300000001 1.0000\n N N14 1.0 0.15761931999999998 0.53726917 0.17273753000000003 1.0000\n N N15 1.0 0.8423806800000001 0.03726917 0.3272624700000001 1.0000\n N N16 1.0 0.8423806800000002 0.46273083 0.8272624700000003 1.0000\n N N17 1.0 0.39534380999999985 0.93273985 0.8224997600000001 1.0000\n N N18 1.0 0.3953438099999999 0.56726015 0.32249976 1.0000\n N N19 1.0 0.60465619 0.06726015 0.17750024 1.0000\n N N20 1.0 0.6046561900000004 0.43273985000000015 0.6775002400000003 1.0000\n N N21 1.0 0.6187378899999998 0.90439403 0.9648107500000003 1.0000\n N N22 1.0 0.6187378899999998 0.59560597 0.46481075 1.0000\n N N23 1.0 0.3812621099999999 0.09560597 0.03518925000000001 1.0000\n N N24 1.0 0.3812621099999999 0.4043940300000002 0.5351892500000001 1.0000\n Fr Fr1 1.0 0.35141492023999993 0.8013270121 0.4421006612200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddfe696d-c34c-4a80-b499-87b5a9b3ef96", "mp_id": "mp-1228441", "action_prompt": "Insert a Hg atom in the line between atoms at indices 27 and 37, and the inserted atom must be 1.50 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba7Hg31\n_chemical_formula_sum \"Ba7 Hg31\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba7Hg32\n_chemical_formula_sum \"Ba7 Hg32\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n Hg Hg32 1.0 0.5855870398799999 0.85332755724 0.6174948656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3cdd1eb8-f9fc-471a-a020-90553b2d452f", "mp_id": "mp-6606", "action_prompt": "Insert a Gd atom in the line between atoms at indices 3 and 11, and the inserted atom must be 0.66 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14\n_chemical_formula_sum \"Sr2 Y2 Si8 N14\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Y2Si8N14Gd\n_chemical_formula_sum \"Sr2 Y2 Si8 N14 Gd1\"\n_cell_length_a 6.06146913\n_cell_length_b 6.061469130000001\n_cell_length_c 9.888144\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999050999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666667 0.333333 0.581408 1.0000\n Sr Sr2 1.0 0.333333 0.666667 0.081408 1.0000\n Y Y1 1.0 0.666667 0.333333 0.9505329999999999 1.0000\n Y Y2 1.0 0.333333 0.666667 0.4505330000000001 1.0000\n Si Si1 1.0 0.17397599999999994 0.34795099999999995 0.759849 1.0000\n Si Si2 1.0 0.8260239999999998 0.173976 0.259849 1.0000\n Si Si3 1.0 0.347951 0.173976 0.259849 1.0000\n Si Si4 1.0 0.652049 0.826024 0.759849 1.0000\n Si Si5 1.0 0.17397599999999994 0.826024 0.759849 1.0000\n Si Si6 1.0 0.8260239999999998 0.652049 0.259849 1.0000\n Si Si7 1.0 0.0 0.0 0.027465 1.0000\n Si Si8 1.0 0.0 0.0 0.527465 1.0000\n N N1 1.0 0.0 0.0 0.8367 1.0000\n N N2 1.0 0.0 0.0 0.3367 1.0000\n N N3 1.0 0.847103 0.694206 0.087289 1.0000\n N N4 1.0 0.15289700000000003 0.847103 0.587289 1.0000\n N N5 1.0 0.694206 0.847103 0.587289 1.0000\n N N6 1.0 0.305794 0.152897 0.087289 1.0000\n N N7 1.0 0.847103 0.152897 0.087289 1.0000\n N N8 1.0 0.152897 0.305794 0.587289 1.0000\n N N9 1.0 0.48844199999999993 0.511558 0.811767 1.0000\n N N10 1.0 0.9768850000000001 0.488442 0.311767 1.0000\n N N11 1.0 0.511558 0.023115 0.311767 1.0000\n N N12 1.0 0.48844199999999993 0.976885 0.811767 1.0000\n N N13 1.0 0.511558 0.488442 0.311767 1.0000\n N N14 1.0 0.023115 0.511558 0.811767 1.0000\n Gd Gd1 1.0 0.271999728 0.544000272 0.46468848800000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa4efa41-e567-483d-9a62-4ac391a9a151", "mp_id": "mp-1229042", "action_prompt": "Insert a Au atom in the line between atoms at indices 28 and 32, and the inserted atom must be 2.82 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24\n_chemical_formula_sum \"Al9 Fe2 Si4 O24\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24Au\n_chemical_formula_sum \"Al9 Fe2 Si4 O24 Au1\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n Au Au1 1.0 0.43946585000000005 0.48784925000000007 0.49815200000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8850944-e134-437b-87b7-34aea1e3134c", "mp_id": "mp-1220380", "action_prompt": "Insert a H atom in the line between atoms at indices 10 and 1, and the inserted atom must be 4.92 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd3NiSn7\n_chemical_formula_sum \"Nd3 Ni1 Sn7\"\n_cell_length_a 13.90377236\n_cell_length_b 13.90377236\n_cell_length_c 4.5517161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 161.25257191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.18531555000000002 0.81468445 0.0 1.0000\n Nd Nd2 1.0 0.8141788800000003 0.18582112 0.0 1.0000\n Nd Nd3 1.0 0.49917119000000015 0.50082881 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.37072616 0.62927384 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.27998559 0.72001441 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.71201496 0.28798504 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.40915604000000005 0.5908439599999998 0.0 1.0000\n Sn Sn4 1.0 0.5946234400000002 0.40537656 0.0 1.0000\n Sn Sn5 1.0 0.09461379000000006 0.90538621 0.49999999999999994 1.0000\n Sn Sn6 1.0 0.9093319400000001 0.09066806 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.002382459999999972 0.99761754 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd3NiSn7H\n_chemical_formula_sum \"Nd3 Ni1 Sn7 H1\"\n_cell_length_a 13.90377236\n_cell_length_b 13.90377236\n_cell_length_c 4.5517161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 161.25257191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.18531555000000002 0.81468445 0.0 1.0000\n Nd Nd2 1.0 0.8141788800000003 0.18582112 0.0 1.0000\n Nd Nd3 1.0 0.49917119000000015 0.50082881 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.37072616 0.62927384 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.27998559 0.72001441 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.71201496 0.28798504 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.40915604000000005 0.5908439599999998 0.0 1.0000\n Sn Sn4 1.0 0.5946234400000002 0.40537656 0.0 1.0000\n Sn Sn5 1.0 0.09461379000000006 0.90538621 0.49999999999999994 1.0000\n Sn Sn6 1.0 0.9093319400000001 0.09066806 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.002382459999999972 0.99761754 0.0 1.0000\n H H1 1.0 0.18178946882000024 0.8182105311800001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a1b55ac-f718-4c60-b817-b1912aab5e59", "mp_id": "mp-2713601", "action_prompt": "Insert a K atom in the line between atoms at indices 69 and 34, and the inserted atom must be 11.90 angstrom from atom at 69 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Si8Sn4P4O48\n_chemical_formula_sum \"Na12 Zr4 Si8 Sn4 P4 O48\"\n_cell_length_a 15.80930235\n_cell_length_b 9.12113413\n_cell_length_c 9.16076048\n_cell_angle_alpha 89.95736308\n_cell_angle_beta 124.88498987999999\n_cell_angle_gamma 90.0818043\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24654014999999985 0.76401752 0.996794 1.0000\n Na Na2 1.0 0.74431132 0.73819974 0.49454834 1.0000\n Na Na3 1.0 0.7439311299999997 0.26205415 0.99418742 1.0000\n Na Na4 1.0 0.24616996999999996 0.23550524 0.49711764 1.0000\n Na Na5 1.0 0.50082577 0.08424462 0.7489640099999999 1.0000\n Na Na6 1.0 0.50258442 0.9128193400000001 0.25159547 1.0000\n Na Na7 1.0 0.0011713899999999974 0.58346382 0.74967046 1.0000\n Na Na8 1.0 0.0031372400000000077 0.41922917 0.25223523 1.0000\n Na Na9 1.0 0.81363888 0.92357712 0.20293968 1.0000\n Na Na10 1.0 0.8149434899999997 0.07642286 0.70377154 1.0000\n Na Na11 1.0 0.31633666 0.42134628 0.20632902 1.0000\n Na Na12 1.0 0.31508507 0.57628934 0.70501882 1.0000\n Zr Zr1 1.0 0.8949922099999996 0.7453410400000001 0.93445598 1.0000\n Zr Zr2 1.0 0.8940523199999998 0.25529831 0.4334586 1.0000\n Zr Zr3 1.0 0.10460163999999995 0.24987758 0.06087153 1.0000\n Zr Zr4 1.0 0.39465936000000007 0.24382603 0.93530614 1.0000\n Si Si1 1.0 0.35211144 0.89260355 0.74996694 1.0000\n Si Si2 1.0 0.6464125499999999 0.8970581000000001 0.7439355699999999 1.0000\n Si Si3 1.0 0.6481600299999997 0.10125668000000002 0.24607139 1.0000\n Si Si4 1.0 0.35485418 0.10147932 0.25919827 1.0000\n Si Si5 1.0 0.8493613099999994 0.39557888 0.75136617 1.0000\n Si Si6 1.0 0.14873216 0.39990082 0.74370927 1.0000\n Si Si7 1.0 0.15152965 0.60658673 0.25097178 1.0000\n Si Si8 1.0 0.8511145399999996 0.60618081 0.25332583 1.0000\n Sn Sn1 1.0 0.10362675000000005 0.75059932 0.56052261 1.0000\n Sn Sn2 1.0 0.60371057 0.24986281000000002 0.55954929 1.0000\n Sn Sn3 1.0 0.3969514699999998 0.7531518 0.43618145 1.0000\n Sn Sn4 1.0 0.6026833199999998 0.74978411 0.05868589 1.0000\n P P1 1.0 0.0024192400000000126 0.9563240600000001 0.74572864 1.0000\n P P2 1.0 0.003499630000000006 0.04033392 0.25283575 1.0000\n P P3 1.0 0.5029409699999999 0.46057799 0.74751275 1.0000\n P P4 1.0 0.50332044 0.5424057300000001 0.25250032 1.0000\n O O1 1.0 0.14968539 0.58126044 0.74393284 1.0000\n O O2 1.0 0.84948623 0.57450346 0.75123211 1.0000\n O O3 1.0 0.85021096 0.4269759 0.25239891 1.0000\n O O4 1.0 0.15238679 0.42550461000000006 0.24090706 1.0000\n O O5 1.0 0.6485949299999996 0.07911571 0.7416203599999998 1.0000\n O O6 1.0 0.35109612 0.07233794 0.7560578 1.0000\n O O7 1.0 0.35374576 0.92193164 0.25519209 1.0000\n O O8 1.0 0.64919659 0.91953381 0.24198973 1.0000\n O O9 1.0 0.43305081999999984 0.55333582 0.57685112 1.0000\n O O10 1.0 0.5658037699999995 0.55694847 0.9150138099999997 1.0000\n O O11 1.0 0.5664239899999997 0.44698625 0.42071443 1.0000\n O O12 1.0 0.43635691 0.44711104000000007 0.08470457 1.0000\n O O13 1.0 0.93699396 0.0507585 0.57731369 1.0000\n O O14 1.0 0.06234140000000007 0.05584807000000001 0.91065304 1.0000\n O O15 1.0 0.06609961999999996 0.94476863 0.42111922 1.0000\n O O16 1.0 0.93881885 0.94522081 0.08435155 1.0000\n O O17 1.0 0.25506011 0.81625701 0.73917715 1.0000\n O O18 1.0 0.7481020699999996 0.83961866 0.75608639 1.0000\n O O19 1.0 0.7481129199999996 0.15984891000000004 0.25393055 1.0000\n O O20 1.0 0.25728226 0.17810596 0.24357842 1.0000\n O O21 1.0 0.7534436399999996 0.31702535 0.74123824 1.0000\n O O22 1.0 0.24904195999999992 0.34124236 0.75312952 1.0000\n O O23 1.0 0.25225288 0.6651275800000002 0.25890113 1.0000\n O O24 1.0 0.75362872 0.68275923 0.23999259 1.0000\n O O25 1.0 0.35711761 0.85505277 0.58153681 1.0000\n O O26 1.0 0.6481717899999997 0.8662341200000001 0.92333862 1.0000\n O O27 1.0 0.65088293 0.13327879 0.42627186 1.0000\n O O28 1.0 0.35886651999999986 0.14913893 0.09014671 1.0000\n O O29 1.0 0.85424734 0.34662712 0.58408955 1.0000\n O O30 1.0 0.1499872999999999 0.36113507 0.92125326 1.0000\n O O31 1.0 0.1512846 0.6338648 0.42867854 1.0000\n O O32 1.0 0.85681986 0.65276867 0.08654260999999996 1.0000\n O O33 1.0 0.4545713499999998 0.82324285 0.93300333 1.0000\n O O34 1.0 0.5430856 0.83139229 0.56387619 1.0000\n O O35 1.0 0.54270694 0.1660684 0.07041796 1.0000\n O O36 1.0 0.4573455799999998 0.1728632 0.4387789 1.0000\n O O37 1.0 0.9549993499999997 0.33083097 0.9305011299999997 1.0000\n O O38 1.0 0.042225229999999996 0.33699577 0.56764868 1.0000\n O O39 1.0 0.04505415999999998 0.6687306 0.07343876 1.0000\n O O40 1.0 0.95484775 0.67374395 0.43524681 1.0000\n O O41 1.0 0.07996653 0.85481817 0.74381683 1.0000\n O O42 1.0 0.9239422899999997 0.86112553 0.75457613 1.0000\n O O43 1.0 0.9236577099999996 0.13471704000000004 0.25813756 1.0000\n O O44 1.0 0.07844822 0.14376765 0.24686883 1.0000\n O O45 1.0 0.57889871 0.3596272 0.7408391 1.0000\n O O46 1.0 0.42560868 0.36390448 0.75820305 1.0000\n O O47 1.0 0.4234141599999998 0.6377757400000001 0.2593784 1.0000\n O O48 1.0 0.57822392 0.6449729600000002 0.24399824 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Si8Sn4P4O48K\n_chemical_formula_sum \"Na12 Zr4 Si8 Sn4 P4 O48 K1\"\n_cell_length_a 15.80930235\n_cell_length_b 9.12113413\n_cell_length_c 9.16076048\n_cell_angle_alpha 89.95736308\n_cell_angle_beta 124.88498987999999\n_cell_angle_gamma 90.0818043\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24654014999999985 0.76401752 0.996794 1.0000\n Na Na2 1.0 0.74431132 0.73819974 0.49454834 1.0000\n Na Na3 1.0 0.7439311299999997 0.26205415 0.99418742 1.0000\n Na Na4 1.0 0.24616996999999996 0.23550524 0.49711764 1.0000\n Na Na5 1.0 0.50082577 0.08424462 0.7489640099999999 1.0000\n Na Na6 1.0 0.50258442 0.9128193400000001 0.25159547 1.0000\n Na Na7 1.0 0.0011713899999999974 0.58346382 0.74967046 1.0000\n Na Na8 1.0 0.0031372400000000077 0.41922917 0.25223523 1.0000\n Na Na9 1.0 0.81363888 0.92357712 0.20293968 1.0000\n Na Na10 1.0 0.8149434899999997 0.07642286 0.70377154 1.0000\n Na Na11 1.0 0.31633666 0.42134628 0.20632902 1.0000\n Na Na12 1.0 0.31508507 0.57628934 0.70501882 1.0000\n Zr Zr1 1.0 0.8949922099999996 0.7453410400000001 0.93445598 1.0000\n Zr Zr2 1.0 0.8940523199999998 0.25529831 0.4334586 1.0000\n Zr Zr3 1.0 0.10460163999999995 0.24987758 0.06087153 1.0000\n Zr Zr4 1.0 0.39465936000000007 0.24382603 0.93530614 1.0000\n Si Si1 1.0 0.35211144 0.89260355 0.74996694 1.0000\n Si Si2 1.0 0.6464125499999999 0.8970581000000001 0.7439355699999999 1.0000\n Si Si3 1.0 0.6481600299999997 0.10125668000000002 0.24607139 1.0000\n Si Si4 1.0 0.35485418 0.10147932 0.25919827 1.0000\n Si Si5 1.0 0.8493613099999994 0.39557888 0.75136617 1.0000\n Si Si6 1.0 0.14873216 0.39990082 0.74370927 1.0000\n Si Si7 1.0 0.15152965 0.60658673 0.25097178 1.0000\n Si Si8 1.0 0.8511145399999996 0.60618081 0.25332583 1.0000\n Sn Sn1 1.0 0.10362675000000005 0.75059932 0.56052261 1.0000\n Sn Sn2 1.0 0.60371057 0.24986281000000002 0.55954929 1.0000\n Sn Sn3 1.0 0.3969514699999998 0.7531518 0.43618145 1.0000\n Sn Sn4 1.0 0.6026833199999998 0.74978411 0.05868589 1.0000\n P P1 1.0 0.0024192400000000126 0.9563240600000001 0.74572864 1.0000\n P P2 1.0 0.003499630000000006 0.04033392 0.25283575 1.0000\n P P3 1.0 0.5029409699999999 0.46057799 0.74751275 1.0000\n P P4 1.0 0.50332044 0.5424057300000001 0.25250032 1.0000\n O O1 1.0 0.14968539 0.58126044 0.74393284 1.0000\n O O2 1.0 0.84948623 0.57450346 0.75123211 1.0000\n O O3 1.0 0.85021096 0.4269759 0.25239891 1.0000\n O O4 1.0 0.15238679 0.42550461000000006 0.24090706 1.0000\n O O5 1.0 0.6485949299999996 0.07911571 0.7416203599999998 1.0000\n O O6 1.0 0.35109612 0.07233794 0.7560578 1.0000\n O O7 1.0 0.35374576 0.92193164 0.25519209 1.0000\n O O8 1.0 0.64919659 0.91953381 0.24198973 1.0000\n O O9 1.0 0.43305081999999984 0.55333582 0.57685112 1.0000\n O O10 1.0 0.5658037699999995 0.55694847 0.9150138099999997 1.0000\n O O11 1.0 0.5664239899999997 0.44698625 0.42071443 1.0000\n O O12 1.0 0.43635691 0.44711104000000007 0.08470457 1.0000\n O O13 1.0 0.93699396 0.0507585 0.57731369 1.0000\n O O14 1.0 0.06234140000000007 0.05584807000000001 0.91065304 1.0000\n O O15 1.0 0.06609961999999996 0.94476863 0.42111922 1.0000\n O O16 1.0 0.93881885 0.94522081 0.08435155 1.0000\n O O17 1.0 0.25506011 0.81625701 0.73917715 1.0000\n O O18 1.0 0.7481020699999996 0.83961866 0.75608639 1.0000\n O O19 1.0 0.7481129199999996 0.15984891000000004 0.25393055 1.0000\n O O20 1.0 0.25728226 0.17810596 0.24357842 1.0000\n O O21 1.0 0.7534436399999996 0.31702535 0.74123824 1.0000\n O O22 1.0 0.24904195999999992 0.34124236 0.75312952 1.0000\n O O23 1.0 0.25225288 0.6651275800000002 0.25890113 1.0000\n O O24 1.0 0.75362872 0.68275923 0.23999259 1.0000\n O O25 1.0 0.35711761 0.85505277 0.58153681 1.0000\n O O26 1.0 0.6481717899999997 0.8662341200000001 0.92333862 1.0000\n O O27 1.0 0.65088293 0.13327879 0.42627186 1.0000\n O O28 1.0 0.35886651999999986 0.14913893 0.09014671 1.0000\n O O29 1.0 0.85424734 0.34662712 0.58408955 1.0000\n O O30 1.0 0.1499872999999999 0.36113507 0.92125326 1.0000\n O O31 1.0 0.1512846 0.6338648 0.42867854 1.0000\n O O32 1.0 0.85681986 0.65276867 0.08654260999999996 1.0000\n O O33 1.0 0.4545713499999998 0.82324285 0.93300333 1.0000\n O O34 1.0 0.5430856 0.83139229 0.56387619 1.0000\n O O35 1.0 0.54270694 0.1660684 0.07041796 1.0000\n O O36 1.0 0.4573455799999998 0.1728632 0.4387789 1.0000\n O O37 1.0 0.9549993499999997 0.33083097 0.9305011299999997 1.0000\n O O38 1.0 0.042225229999999996 0.33699577 0.56764868 1.0000\n O O39 1.0 0.04505415999999998 0.6687306 0.07343876 1.0000\n O O40 1.0 0.95484775 0.67374395 0.43524681 1.0000\n O O41 1.0 0.07996653 0.85481817 0.74381683 1.0000\n O O42 1.0 0.9239422899999997 0.86112553 0.75457613 1.0000\n O O43 1.0 0.9236577099999996 0.13471704000000004 0.25813756 1.0000\n O O44 1.0 0.07844822 0.14376765 0.24686883 1.0000\n O O45 1.0 0.57889871 0.3596272 0.7408391 1.0000\n O O46 1.0 0.42560868 0.36390448 0.75820305 1.0000\n O O47 1.0 0.4234141599999998 0.6377757400000001 0.2593784 1.0000\n O O48 1.0 0.57822392 0.6449729600000002 0.24399824 1.0000\n K K1 1.0 0.69911762849 0.41014961568999997 0.31135061699000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0699ace8-44d2-4cba-9452-d545b54b95dc", "mp_id": "mp-1218286", "action_prompt": "Insert a Li atom in the line between atoms at indices 10 and 5, and the inserted atom must be 2.48 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrLa3Mn2Cr2O12\n_chemical_formula_sum \"Sr1 La3 Mn2 Cr2 O12\"\n_cell_length_a 5.46755873\n_cell_length_b 7.985748690000001\n_cell_length_c 5.541264629999999\n_cell_angle_alpha 90.00051804\n_cell_angle_beta 89.99987303999998\n_cell_angle_gamma 90.96148662999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.999999 0.75 0.49485100000000004 1.0000\n La La1 1.0 0.4999930000000001 0.250008 0.004059000000000001 1.0000\n La La2 1.0 0.499989 0.750001 0.9982350000000002 1.0000\n La La3 1.0 0.9999970000000002 0.250006 0.501618 1.0000\n Mn Mn1 1.0 0.00024999999999999946 0.501002 6.6e-05 1.0000\n Mn Mn2 1.0 0.999753 0.99899 6.9e-05 1.0000\n Cr Cr1 1.0 0.500176 0.999053 0.499841 1.0000\n Cr Cr2 1.0 0.499828 0.50094 0.4998380000000001 1.0000\n O O1 1.0 0.9999850000000001 0.750066 0.9499720000000003 1.0000\n O O2 1.0 0.500005 0.24999 0.44218900000000005 1.0000\n O O3 1.0 9.999999999996984e-06 0.2499399999999999 0.062358 1.0000\n O O4 1.0 0.4999970000000001 0.750003 0.5648430000000001 1.0000\n O O5 1.0 0.2774 0.467069 0.7847460000000002 1.0000\n O O6 1.0 0.722614 0.032932 0.784753 1.0000\n O O7 1.0 0.7801340000000001 0.976975 0.271591 1.0000\n O O8 1.0 0.21986800000000006 0.523019 0.27160400000000007 1.0000\n O O9 1.0 0.781539 0.462222 0.726311 1.0000\n O O10 1.0 0.218465 0.037776 0.7263240000000001 1.0000\n O O11 1.0 0.283862 0.97495 0.208365 1.0000\n O O12 1.0 0.716134 0.525055 0.20836900000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrLa3Mn2Cr2O12Li\n_chemical_formula_sum \"Sr1 La3 Mn2 Cr2 O12 Li1\"\n_cell_length_a 5.46755873\n_cell_length_b 7.985748690000001\n_cell_length_c 5.541264629999999\n_cell_angle_alpha 90.00051804\n_cell_angle_beta 89.99987303999998\n_cell_angle_gamma 90.96148662999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.999999 0.75 0.49485100000000004 1.0000\n La La1 1.0 0.4999930000000001 0.250008 0.004059000000000001 1.0000\n La La2 1.0 0.499989 0.750001 0.9982350000000002 1.0000\n La La3 1.0 0.9999970000000002 0.250006 0.501618 1.0000\n Mn Mn1 1.0 0.00024999999999999946 0.501002 6.6e-05 1.0000\n Mn Mn2 1.0 0.999753 0.99899 6.9e-05 1.0000\n Cr Cr1 1.0 0.500176 0.999053 0.499841 1.0000\n Cr Cr2 1.0 0.499828 0.50094 0.4998380000000001 1.0000\n O O1 1.0 0.9999850000000001 0.750066 0.9499720000000003 1.0000\n O O2 1.0 0.500005 0.24999 0.44218900000000005 1.0000\n O O3 1.0 9.999999999996984e-06 0.2499399999999999 0.062358 1.0000\n O O4 1.0 0.4999970000000001 0.750003 0.5648430000000001 1.0000\n O O5 1.0 0.2774 0.467069 0.7847460000000002 1.0000\n O O6 1.0 0.722614 0.032932 0.784753 1.0000\n O O7 1.0 0.7801340000000001 0.976975 0.271591 1.0000\n O O8 1.0 0.21986800000000006 0.523019 0.27160400000000007 1.0000\n O O9 1.0 0.781539 0.462222 0.726311 1.0000\n O O10 1.0 0.218465 0.037776 0.7263240000000001 1.0000\n O O11 1.0 0.283862 0.97495 0.208365 1.0000\n O O12 1.0 0.716134 0.525055 0.20836900000000003 1.0000\n Li Li1 1.0 0.307930844 0.4806474 0.043172987999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c4109ba-7c9f-48f1-9883-a235dfbdec82", "mp_id": "mp-642735", "action_prompt": "Insert a Ti atom in the line between atoms at indices 10 and 5, and the inserted atom must be 1.20 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4H8Pt2\n_chemical_formula_sum \"Rb4 H8 Pt2\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4H8Pt2Ti\n_chemical_formula_sum \"Rb4 H8 Pt2 Ti1\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n Ti Ti1 1.0 0.16483046164 0.16483046164 0.13904999559999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a1d68c9-7c4b-47c1-8114-432899ed985d", "mp_id": "mp-1204112", "action_prompt": "Insert a Ga atom in the line between atoms at indices 12 and 19, and the inserted atom must be 1.44 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12Ga\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12 Ga1\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n Ga Ga1 1.0 0.5824174249999999 0.831829415 0.117552665 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbe5af04-d538-4770-969d-e5b15e4f38cc", "mp_id": "mp-31273", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 4, and the inserted atom must be 3.40 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Cu4S16\n_chemical_formula_sum \"La8 Cu4 S16\"\n_cell_length_a 7.57804436\n_cell_length_b 7.7499303\n_cell_length_c 10.90141497\n_cell_angle_alpha 75.46525323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.29710421 0.05971504999999999 0.13947484 1.0000\n La La2 1.0 0.79710421 0.9402849499999993 0.36052516 1.0000\n La La3 1.0 0.70289579 0.94028495 0.86052516 1.0000\n La La4 1.0 0.20289579 0.059715050000000006 0.63947484 1.0000\n La La5 1.0 0.62517453 0.52885368 0.67491621 1.0000\n La La6 1.0 0.12517453 0.47114632 0.82508379 1.0000\n La La7 1.0 0.37482547 0.4711463199999998 0.32508379 1.0000\n La La8 1.0 0.87482547 0.52885368 0.17491621 1.0000\n Cu Cu1 1.0 0.61350628 0.32296864 0.99539897 1.0000\n Cu Cu2 1.0 0.11350628 0.67703136 0.50460103 1.0000\n Cu Cu3 1.0 0.38649372 0.67703136 0.00460103 1.0000\n Cu Cu4 1.0 0.88649372 0.32296864000000003 0.49539897 1.0000\n S S1 1.0 0.9451527800000002 0.10989335000000001 0.025873919999999998 1.0000\n S S2 1.0 0.44515278 0.89010665 0.47412608 1.0000\n S S3 1.0 0.05484722 0.8901066499999993 0.97412608 1.0000\n S S4 1.0 0.55484722 0.10989334999999999 0.52587392 1.0000\n S S5 1.0 0.06887083 0.20863645999999983 0.37431456 1.0000\n S S6 1.0 0.56887083 0.79136354 0.12568544 1.0000\n S S7 1.0 0.93112917 0.79136354 0.62568544 1.0000\n S S8 1.0 0.43112917 0.20863646 0.87431456 1.0000\n S S9 1.0 0.60466927 0.24732077999999985 0.20680797999999997 1.0000\n S S10 1.0 0.10466927 0.75267922 0.29319202 1.0000\n S S11 1.0 0.39533073 0.75267922 0.79319202 1.0000\n S S12 1.0 0.8953307300000003 0.24732077999999982 0.70680798 1.0000\n S S13 1.0 0.78720419 0.55309781 0.9133836400000002 1.0000\n S S14 1.0 0.28720419 0.44690219 0.58661636 1.0000\n S S15 1.0 0.21279581 0.44690219 0.08661636 1.0000\n S S16 1.0 0.71279581 0.55309781 0.41338363999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Cu4S16Am\n_chemical_formula_sum \"La8 Cu4 S16 Am1\"\n_cell_length_a 7.57804436\n_cell_length_b 7.7499303\n_cell_length_c 10.90141497\n_cell_angle_alpha 75.46525323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.29710421 0.05971504999999999 0.13947484 1.0000\n La La2 1.0 0.79710421 0.9402849499999993 0.36052516 1.0000\n La La3 1.0 0.70289579 0.94028495 0.86052516 1.0000\n La La4 1.0 0.20289579 0.059715050000000006 0.63947484 1.0000\n La La5 1.0 0.62517453 0.52885368 0.67491621 1.0000\n La La6 1.0 0.12517453 0.47114632 0.82508379 1.0000\n La La7 1.0 0.37482547 0.4711463199999998 0.32508379 1.0000\n La La8 1.0 0.87482547 0.52885368 0.17491621 1.0000\n Cu Cu1 1.0 0.61350628 0.32296864 0.99539897 1.0000\n Cu Cu2 1.0 0.11350628 0.67703136 0.50460103 1.0000\n Cu Cu3 1.0 0.38649372 0.67703136 0.00460103 1.0000\n Cu Cu4 1.0 0.88649372 0.32296864000000003 0.49539897 1.0000\n S S1 1.0 0.9451527800000002 0.10989335000000001 0.025873919999999998 1.0000\n S S2 1.0 0.44515278 0.89010665 0.47412608 1.0000\n S S3 1.0 0.05484722 0.8901066499999993 0.97412608 1.0000\n S S4 1.0 0.55484722 0.10989334999999999 0.52587392 1.0000\n S S5 1.0 0.06887083 0.20863645999999983 0.37431456 1.0000\n S S6 1.0 0.56887083 0.79136354 0.12568544 1.0000\n S S7 1.0 0.93112917 0.79136354 0.62568544 1.0000\n S S8 1.0 0.43112917 0.20863646 0.87431456 1.0000\n S S9 1.0 0.60466927 0.24732077999999985 0.20680797999999997 1.0000\n S S10 1.0 0.10466927 0.75267922 0.29319202 1.0000\n S S11 1.0 0.39533073 0.75267922 0.79319202 1.0000\n S S12 1.0 0.8953307300000003 0.24732077999999982 0.70680798 1.0000\n S S13 1.0 0.78720419 0.55309781 0.9133836400000002 1.0000\n S S14 1.0 0.28720419 0.44690219 0.58661636 1.0000\n S S15 1.0 0.21279581 0.44690219 0.08661636 1.0000\n S S16 1.0 0.71279581 0.55309781 0.41338363999999994 1.0000\n Am Am1 1.0 0.6599043253600001 0.6119627965399999 0.6114092179 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdcfa8b9-34bd-4ef3-9835-b47e8a3d301f", "mp_id": "mp-759173", "action_prompt": "Insert a Pa atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.34 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiV3O8\n_chemical_formula_sum \"Li1 V3 O8\"\n_cell_length_a 5.56596741\n_cell_length_b 5.56596741\n_cell_length_c 5.947745\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999295000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.333333 0.666667 0.775646 1.0000\n V V2 1.0 0.6666669999999999 0.33333299999999993 0.224354 1.0000\n V V3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.15596699999999988 0.844033 0.689972 1.0000\n O O2 1.0 0.311933 0.155967 0.310028 1.0000\n O O3 1.0 0.333333 0.666667 0.051057 1.0000\n O O4 1.0 0.6666669999999999 0.33333299999999993 0.948943 1.0000\n O O5 1.0 0.844033 0.688067 0.310028 1.0000\n O O6 1.0 0.155967 0.311933 0.689972 1.0000\n O O7 1.0 0.688067 0.844033 0.689972 1.0000\n O O8 1.0 0.844033 0.155967 0.310028 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiV3O8Pa\n_chemical_formula_sum \"Li1 V3 O8 Pa1\"\n_cell_length_a 5.56596741\n_cell_length_b 5.56596741\n_cell_length_c 5.947745\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999295000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.333333 0.666667 0.775646 1.0000\n V V2 1.0 0.6666669999999999 0.33333299999999993 0.224354 1.0000\n V V3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.15596699999999988 0.844033 0.689972 1.0000\n O O2 1.0 0.311933 0.155967 0.310028 1.0000\n O O3 1.0 0.333333 0.666667 0.051057 1.0000\n O O4 1.0 0.6666669999999999 0.33333299999999993 0.948943 1.0000\n O O5 1.0 0.844033 0.688067 0.310028 1.0000\n O O6 1.0 0.155967 0.311933 0.689972 1.0000\n O O7 1.0 0.688067 0.844033 0.689972 1.0000\n O O8 1.0 0.844033 0.155967 0.310028 1.0000\n Pa Pa1 1.0 0.7000118079999998 0.4000229919999999 0.24046071199999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27416cf7-1553-46bf-a0e0-ca2cbd6530d5", "mp_id": "mp-1521970", "action_prompt": "Insert a V atom in the line between atoms at indices 36 and 2, and the inserted atom must be 1.78 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Ca4Eu4Bi4O24\n_chemical_formula_sum \"Sr4 Ca4 Eu4 Bi4 O24\"\n_cell_length_a 8.54600394\n_cell_length_b 8.54462051\n_cell_length_c 8.54397561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Ca Ca4 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.24976475 0.24784222999999997 0.24972438999999996 1.0000\n Eu Eu2 1.0 0.75023525 0.75215777 0.24972438999999996 1.0000\n Eu Eu3 1.0 0.75023525 0.24784222999999997 0.75027561 1.0000\n Eu Eu4 1.0 0.24976475 0.75215777 0.75027561 1.0000\n Bi Bi1 1.0 0.7496787299999998 0.75258281 0.75017856 1.0000\n Bi Bi2 1.0 0.25032127 0.24741718999999998 0.75017856 1.0000\n Bi Bi3 1.0 0.25032127 0.75258281 0.24982144 1.0000\n Bi Bi4 1.0 0.7496787299999998 0.24741718999999998 0.24982144 1.0000\n O O1 1.0 0.9898370399999998 0.1890825 0.29529811 1.0000\n O O2 1.0 0.010162959999999995 0.8109174999999998 0.29529811 1.0000\n O O3 1.0 0.010162959999999995 0.1890825 0.70470189 1.0000\n O O4 1.0 0.9898370399999998 0.8109174999999998 0.70470189 1.0000\n O O5 1.0 0.29778354 0.9911020000000001 0.19098533 1.0000\n O O6 1.0 0.29778354 0.008898 0.80901467 1.0000\n O O7 1.0 0.70221646 0.008898 0.19098533 1.0000\n O O8 1.0 0.70221646 0.9911020000000001 0.80901467 1.0000\n O O9 1.0 0.1972233399999999 0.28575487 0.9906886699999999 1.0000\n O O10 1.0 0.8027766599999997 0.28575487 0.00931133 1.0000\n O O11 1.0 0.1972233399999999 0.71424513 0.00931133 1.0000\n O O12 1.0 0.8027766599999997 0.71424513 0.9906886699999999 1.0000\n O O13 1.0 0.50852769 0.30069946 0.2148140699999999 1.0000\n O O14 1.0 0.49147231 0.69930054 0.2148140699999999 1.0000\n O O15 1.0 0.49147231 0.30069946 0.78518593 1.0000\n O O16 1.0 0.50852769 0.69930054 0.78518593 1.0000\n O O17 1.0 0.21204833999999992 0.50962706 0.29732287 1.0000\n O O18 1.0 0.21204833999999992 0.49037294 0.70267713 1.0000\n O O19 1.0 0.78795166 0.49037294 0.29732287 1.0000\n O O20 1.0 0.78795166 0.50962706 0.70267713 1.0000\n O O21 1.0 0.29996254 0.21248206 0.50862557 1.0000\n O O22 1.0 0.70003746 0.21248206 0.49137443 1.0000\n O O23 1.0 0.29996254 0.7875179399999997 0.49137443 1.0000\n O O24 1.0 0.70003746 0.7875179399999997 0.50862557 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Ca4Eu4Bi4O24V\n_chemical_formula_sum \"Sr4 Ca4 Eu4 Bi4 O24 V1\"\n_cell_length_a 8.54600394\n_cell_length_b 8.54462051\n_cell_length_c 8.54397561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Ca Ca4 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.24976475 0.24784222999999997 0.24972438999999996 1.0000\n Eu Eu2 1.0 0.75023525 0.75215777 0.24972438999999996 1.0000\n Eu Eu3 1.0 0.75023525 0.24784222999999997 0.75027561 1.0000\n Eu Eu4 1.0 0.24976475 0.75215777 0.75027561 1.0000\n Bi Bi1 1.0 0.7496787299999998 0.75258281 0.75017856 1.0000\n Bi Bi2 1.0 0.25032127 0.24741718999999998 0.75017856 1.0000\n Bi Bi3 1.0 0.25032127 0.75258281 0.24982144 1.0000\n Bi Bi4 1.0 0.7496787299999998 0.24741718999999998 0.24982144 1.0000\n O O1 1.0 0.9898370399999998 0.1890825 0.29529811 1.0000\n O O2 1.0 0.010162959999999995 0.8109174999999998 0.29529811 1.0000\n O O3 1.0 0.010162959999999995 0.1890825 0.70470189 1.0000\n O O4 1.0 0.9898370399999998 0.8109174999999998 0.70470189 1.0000\n O O5 1.0 0.29778354 0.9911020000000001 0.19098533 1.0000\n O O6 1.0 0.29778354 0.008898 0.80901467 1.0000\n O O7 1.0 0.70221646 0.008898 0.19098533 1.0000\n O O8 1.0 0.70221646 0.9911020000000001 0.80901467 1.0000\n O O9 1.0 0.1972233399999999 0.28575487 0.9906886699999999 1.0000\n O O10 1.0 0.8027766599999997 0.28575487 0.00931133 1.0000\n O O11 1.0 0.1972233399999999 0.71424513 0.00931133 1.0000\n O O12 1.0 0.8027766599999997 0.71424513 0.9906886699999999 1.0000\n O O13 1.0 0.50852769 0.30069946 0.2148140699999999 1.0000\n O O14 1.0 0.49147231 0.69930054 0.2148140699999999 1.0000\n O O15 1.0 0.49147231 0.30069946 0.78518593 1.0000\n O O16 1.0 0.50852769 0.69930054 0.78518593 1.0000\n O O17 1.0 0.21204833999999992 0.50962706 0.29732287 1.0000\n O O18 1.0 0.21204833999999992 0.49037294 0.70267713 1.0000\n O O19 1.0 0.78795166 0.49037294 0.29732287 1.0000\n O O20 1.0 0.78795166 0.50962706 0.70267713 1.0000\n O O21 1.0 0.29996254 0.21248206 0.50862557 1.0000\n O O22 1.0 0.70003746 0.21248206 0.49137443 1.0000\n O O23 1.0 0.29996254 0.7875179399999997 0.49137443 1.0000\n O O24 1.0 0.70003746 0.7875179399999997 0.50862557 1.0000\n V V1 1.0 0.3673751640199999 0.30937560578 0.33721875291 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "903897ee-ae45-458f-a5ab-c0f32147d6ed", "mp_id": "mp-1239141", "action_prompt": "Insert a Rh atom in the line between atoms at indices 12 and 18, and the inserted atom must be 4.83 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16\"\n_cell_length_a 12.195021\n_cell_length_b 5.74575\n_cell_length_c 8.92965446\n_cell_angle_alpha 50.87768145\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ta Ta2 1.0 0.0 1.5458006695385723e-16 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999983 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.751877 0.22889299999999993 0.762478 1.0000\n Cr Cr4 1.0 0.24812299999999998 0.771107 0.23752199999999998 1.0000\n Cr Cr5 1.0 0.748123 0.22889300000000004 0.262478 1.0000\n Cr Cr6 1.0 0.251877 0.771107 0.737522 1.0000\n Cu Cu1 1.0 0.914997 0.85218 0.256488 1.0000\n Cu Cu2 1.0 0.085003 0.14782000000000034 0.7435119999999996 1.0000\n Cu Cu3 1.0 0.585003 0.8521800000000004 0.7564879999999999 1.0000\n Cu Cu4 1.0 0.414997 0.1478200000000001 0.24351199999999992 1.0000\n S S1 1.0 0.8302299999999999 0.273776 0.999927 1.0000\n S S2 1.0 0.16977 0.726224 7.3e-05 1.0000\n S S3 1.0 0.670879 0.7477179999999999 0.015979 1.0000\n S S4 1.0 0.329121 0.252282 0.984021 1.0000\n S S5 1.0 0.33023 0.726224 0.500073 1.0000\n S S6 1.0 0.66977 0.27377600000000013 0.4999269999999999 1.0000\n S S7 1.0 0.170879 0.2522820000000002 0.4840209999999998 1.0000\n S S8 1.0 0.829121 0.7477179999999999 0.515979 1.0000\n S S9 1.0 0.913594 0.990561 0.756987 1.0000\n S S10 1.0 0.086406 0.009439000000000058 0.24301299999999995 1.0000\n S S11 1.0 0.586406 0.990561 0.256987 1.0000\n S S12 1.0 0.413594 0.009438999999999942 0.743013 1.0000\n S S13 1.0 0.912627 0.47557199999999994 0.24828099999999997 1.0000\n S S14 1.0 0.087373 0.5244280000000001 0.7517189999999997 1.0000\n S S15 1.0 0.587373 0.47557199999999994 0.7482809999999999 1.0000\n S S16 1.0 0.4126269999999999 0.5244280000000001 0.25171899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16Rh\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16 Rh1\"\n_cell_length_a 12.195021\n_cell_length_b 5.74575\n_cell_length_c 8.92965446\n_cell_angle_alpha 50.87768145\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ta Ta2 1.0 0.0 1.5458006695385723e-16 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999983 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.751877 0.22889299999999993 0.762478 1.0000\n Cr Cr4 1.0 0.24812299999999998 0.771107 0.23752199999999998 1.0000\n Cr Cr5 1.0 0.748123 0.22889300000000004 0.262478 1.0000\n Cr Cr6 1.0 0.251877 0.771107 0.737522 1.0000\n Cu Cu1 1.0 0.914997 0.85218 0.256488 1.0000\n Cu Cu2 1.0 0.085003 0.14782000000000034 0.7435119999999996 1.0000\n Cu Cu3 1.0 0.585003 0.8521800000000004 0.7564879999999999 1.0000\n Cu Cu4 1.0 0.414997 0.1478200000000001 0.24351199999999992 1.0000\n S S1 1.0 0.8302299999999999 0.273776 0.999927 1.0000\n S S2 1.0 0.16977 0.726224 7.3e-05 1.0000\n S S3 1.0 0.670879 0.7477179999999999 0.015979 1.0000\n S S4 1.0 0.329121 0.252282 0.984021 1.0000\n S S5 1.0 0.33023 0.726224 0.500073 1.0000\n S S6 1.0 0.66977 0.27377600000000013 0.4999269999999999 1.0000\n S S7 1.0 0.170879 0.2522820000000002 0.4840209999999998 1.0000\n S S8 1.0 0.829121 0.7477179999999999 0.515979 1.0000\n S S9 1.0 0.913594 0.990561 0.756987 1.0000\n S S10 1.0 0.086406 0.009439000000000058 0.24301299999999995 1.0000\n S S11 1.0 0.586406 0.990561 0.256987 1.0000\n S S12 1.0 0.413594 0.009438999999999942 0.743013 1.0000\n S S13 1.0 0.912627 0.47557199999999994 0.24828099999999997 1.0000\n S S14 1.0 0.087373 0.5244280000000001 0.7517189999999997 1.0000\n S S15 1.0 0.587373 0.47557199999999994 0.7482809999999999 1.0000\n S S16 1.0 0.4126269999999999 0.5244280000000001 0.25171899999999997 1.0000\n Rh Rh1 1.0 0.48802683099999994 0.26262061400000003 0.7321717859999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b713f1c-3a24-4e3e-9394-7e074eb724da", "mp_id": "mp-607917", "action_prompt": "Insert a Mc atom in the line between atoms at indices 33 and 6, and the inserted atom must be 3.82 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12\n_chemical_formula_sum \"La21 Fe8 Sn7 C12\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n", "output": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12Mc\n_chemical_formula_sum \"La21 Fe8 Sn7 C12 Mc1\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n Mc Mc1 1.0 0.24624527499999996 0.0 0.126754725 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85c1dde3-3520-408b-b4ef-0d0882c5d87e", "mp_id": "mp-695887", "action_prompt": "Insert a O atom in the line between atoms at indices 19 and 2, and the inserted atom must be 3.51 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Cu2P4HO14\n_chemical_formula_sum \"K3 Cu2 P4 H1 O14\"\n_cell_length_a 5.26174534\n_cell_length_b 5.52086112\n_cell_length_c 12.69132558\n_cell_angle_alpha 90.60332849\n_cell_angle_beta 100.43952077\n_cell_angle_gamma 117.17330493999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K2 1.0 0.79731839 0.15020784 0.93657988 1.0000\n K K3 1.0 0.20268161000000012 0.84979216 0.06342012 1.0000\n Cu Cu1 1.0 0.02782771999999998 0.77350505 0.7799124200000002 1.0000\n Cu Cu2 1.0 0.97217228 0.22649494999999997 0.22008758000000006 1.0000\n P P1 1.0 0.4137186700000001 0.4690411400000001 0.8410059300000001 1.0000\n P P2 1.0 0.58628133 0.53095886 0.15899407 1.0000\n P P3 1.0 0.4406697699999999 0.7097473399999998 0.64811729 1.0000\n P P4 1.0 0.55933023 0.29025266 0.35188271 1.0000\n H H1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.34653403000000005 0.4381826100000001 0.7106303100000001 1.0000\n O O2 1.0 0.6534659699999998 0.56181739 0.28936969 1.0000\n O O3 1.0 0.74749767 0.62512155 0.87675294 1.0000\n O O4 1.0 0.25250232999999994 0.3748784499999999 0.12324706000000002 1.0000\n O O5 1.0 0.27097935 0.6380421 0.87321484 1.0000\n O O6 1.0 0.7290206499999999 0.3619579 0.12678516 1.0000\n O O7 1.0 0.2875871600000001 0.18666961000000007 0.8762586800000002 1.0000\n O O8 1.0 0.7124128399999998 0.81333039 0.12374132000000003 1.0000\n O O9 1.0 0.76617687 0.88798827 0.69030574 1.0000\n O O10 1.0 0.23382312999999996 0.11201172999999999 0.30969426 1.0000\n O O11 1.0 0.2573635399999999 0.8429569899999999 0.66928271 1.0000\n O O12 1.0 0.74263646 0.15704301 0.33071729 1.0000\n O O13 1.0 0.36688991999999987 0.60573539 0.5291698 1.0000\n O O14 1.0 0.63311008 0.39426461 0.4708302 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Cu2P4HO15\n_chemical_formula_sum \"K3 Cu2 P4 H1 O15\"\n_cell_length_a 5.26174534\n_cell_length_b 5.52086112\n_cell_length_c 12.69132558\n_cell_angle_alpha 90.60332849\n_cell_angle_beta 100.43952077\n_cell_angle_gamma 117.17330493999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K2 1.0 0.79731839 0.15020784 0.93657988 1.0000\n K K3 1.0 0.20268161000000012 0.84979216 0.06342012 1.0000\n Cu Cu1 1.0 0.02782771999999998 0.77350505 0.7799124200000002 1.0000\n Cu Cu2 1.0 0.97217228 0.22649494999999997 0.22008758000000006 1.0000\n P P1 1.0 0.4137186700000001 0.4690411400000001 0.8410059300000001 1.0000\n P P2 1.0 0.58628133 0.53095886 0.15899407 1.0000\n P P3 1.0 0.4406697699999999 0.7097473399999998 0.64811729 1.0000\n P P4 1.0 0.55933023 0.29025266 0.35188271 1.0000\n H H1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.34653403000000005 0.4381826100000001 0.7106303100000001 1.0000\n O O2 1.0 0.6534659699999998 0.56181739 0.28936969 1.0000\n O O3 1.0 0.74749767 0.62512155 0.87675294 1.0000\n O O4 1.0 0.25250232999999994 0.3748784499999999 0.12324706000000002 1.0000\n O O5 1.0 0.27097935 0.6380421 0.87321484 1.0000\n O O6 1.0 0.7290206499999999 0.3619579 0.12678516 1.0000\n O O7 1.0 0.2875871600000001 0.18666961000000007 0.8762586800000002 1.0000\n O O8 1.0 0.7124128399999998 0.81333039 0.12374132000000003 1.0000\n O O9 1.0 0.76617687 0.88798827 0.69030574 1.0000\n O O10 1.0 0.23382312999999996 0.11201172999999999 0.30969426 1.0000\n O O11 1.0 0.2573635399999999 0.8429569899999999 0.66928271 1.0000\n O O12 1.0 0.74263646 0.15704301 0.33071729 1.0000\n O O13 1.0 0.36688991999999987 0.60573539 0.5291698 1.0000\n O O14 1.0 0.63311008 0.39426461 0.4708302 1.0000\n O O15 1.0 0.2128337455200001 0.60927573982 0.14370548964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "748fc9f0-f5f9-4a1d-be49-efb05338e0e7", "mp_id": "mp-1245505", "action_prompt": "Insert a Al atom in the line between atoms at indices 7 and 8, and the inserted atom must be 1.27 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4V2N6\n_chemical_formula_sum \"Mn4 V2 N6\"\n_cell_length_a 5.86989221\n_cell_length_b 6.02094344\n_cell_length_c 4.024515\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.85496952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.323216 0.327381 0.4287139999999998 1.0000\n Mn Mn2 1.0 0.676784 0.004165 0.4287139999999998 1.0000\n Mn Mn3 1.0 0.676784 0.672619 0.928714 1.0000\n Mn Mn4 1.0 0.32321599999999995 0.995835 0.928714 1.0000\n V V1 1.0 0.0 0.677487 0.428595 1.0000\n V V2 1.0 0.0 0.322513 0.928595 1.0000\n N N1 1.0 0.3360809999999999 0.333658 0.928672 1.0000\n N N2 1.0 0.6639190000000001 0.9975770000000002 0.928672 1.0000\n N N3 1.0 0.663919 0.666342 0.428672 1.0000\n N N4 1.0 0.336081 0.002423 0.428672 1.0000\n N N5 1.0 0.0 0.648392 0.928634 1.0000\n N N6 1.0 0.0 0.351608 0.428634 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4V2N6Al\n_chemical_formula_sum \"Mn4 V2 N6 Al1\"\n_cell_length_a 5.86989221\n_cell_length_b 6.02094344\n_cell_length_c 4.024515\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.85496952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.323216 0.327381 0.4287139999999998 1.0000\n Mn Mn2 1.0 0.676784 0.004165 0.4287139999999998 1.0000\n Mn Mn3 1.0 0.676784 0.672619 0.928714 1.0000\n Mn Mn4 1.0 0.32321599999999995 0.995835 0.928714 1.0000\n V V1 1.0 0.0 0.677487 0.428595 1.0000\n V V2 1.0 0.0 0.322513 0.928595 1.0000\n N N1 1.0 0.3360809999999999 0.333658 0.928672 1.0000\n N N2 1.0 0.6639190000000001 0.9975770000000002 0.928672 1.0000\n N N3 1.0 0.663919 0.666342 0.428672 1.0000\n N N4 1.0 0.336081 0.002423 0.428672 1.0000\n N N5 1.0 0.0 0.648392 0.928634 1.0000\n N N6 1.0 0.0 0.351608 0.428634 1.0000\n Al Al1 1.0 0.6639190000000001 0.8491837200000001 0.7046720000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff3a045b-27a4-4926-89d3-01f5d7dbf023", "mp_id": "mp-541094", "action_prompt": "Insert a Sb atom in the line between atoms at indices 34 and 29, and the inserted atom must be 2.31 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Hg6S2O8F20\n_chemical_formula_sum \"Ta4 Hg6 S2 O8 F20\"\n_cell_length_a 12.3091215\n_cell_length_b 10.48936124\n_cell_length_c 9.306227819999998\n_cell_angle_alpha 76.63821534\n_cell_angle_beta 56.00576460999999\n_cell_angle_gamma 47.356020049999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.012781000000000218 0.8732599999999999 0.6096779999999997 1.0000\n Ta Ta2 1.0 0.5042810000000001 0.609678 0.8732599999999997 1.0000\n Ta Ta3 1.0 0.6403220000000001 0.7457189999999999 0.237219 1.0000\n Ta Ta4 1.0 0.37674 0.23721899999999999 0.7457189999999999 1.0000\n Hg Hg1 1.0 0.9977810000000003 0.5022189999999999 0.5022189999999997 1.0000\n Hg Hg2 1.0 0.747781 0.252219 0.252219 1.0000\n Hg Hg3 1.0 0.02050600000000007 0.678076 0.24851099999999993 1.0000\n Hg Hg4 1.0 0.052905999999999995 0.248511 0.678076 1.0000\n Hg Hg5 1.0 0.001489 0.197094 0.22949399999999998 1.0000\n Hg Hg6 1.0 0.5719240000000002 0.229494 0.19709399999999996 1.0000\n S S1 1.0 0.14618699999999996 0.853813 0.853813 1.0000\n S S2 1.0 0.3961870000000001 0.103813 0.103813 1.0000\n O O1 1.0 0.146408 0.782367 0.730181 1.0000\n O O2 1.0 0.34104499999999993 0.730181 0.782367 1.0000\n O O3 1.0 0.519819 0.908955 0.103592 1.0000\n O O4 1.0 0.4676330000000002 0.10359199999999995 0.9089549999999996 1.0000\n O O5 1.0 0.044445000000000075 0.848215 0.037624 1.0000\n O O6 1.0 0.06971600000000018 0.03762399999999993 0.8482149999999997 1.0000\n O O7 1.0 0.212376 0.18028400000000006 0.205555 1.0000\n O O8 1.0 0.40178500000000017 0.205555 0.180284 1.0000\n F F1 1.0 0.8961339999999999 0.9682 0.49072799999999994 1.0000\n F F2 1.0 0.6449380000000001 0.49072800000000005 0.9681999999999996 1.0000\n F F3 1.0 0.7592720000000002 0.605062 0.353866 1.0000\n F F4 1.0 0.2818 0.353866 0.605062 1.0000\n F F5 1.0 0.22812100000000002 0.661619 0.422877 1.0000\n F F6 1.0 0.6873830000000004 0.422877 0.6616189999999996 1.0000\n F F7 1.0 0.8271230000000003 0.562617 0.021879 1.0000\n F F8 1.0 0.5883810000000004 0.021878999999999916 0.5626169999999997 1.0000\n F F9 1.0 0.8072360000000004 0.06816699999999995 0.8193989999999997 1.0000\n F F10 1.0 0.305199 0.8193990000000001 0.06816699999999996 1.0000\n F F11 1.0 0.43060100000000007 0.9448009999999999 0.4427639999999999 1.0000\n F F12 1.0 0.18183300000000002 0.44276400000000005 0.9448009999999997 1.0000\n F F13 1.0 0.9328260000000004 0.750452 0.720173 1.0000\n F F14 1.0 0.5965499999999999 0.720173 0.750452 1.0000\n F F15 1.0 0.529827 0.65345 0.317174 1.0000\n F F16 1.0 0.499548 0.317174 0.65345 1.0000\n F F17 1.0 0.08708100000000002 0.0031209999999999936 0.499522 1.0000\n F F18 1.0 0.410276 0.499522 0.0031209999999999988 1.0000\n F F19 1.0 0.7504779999999999 0.839724 0.162919 1.0000\n F F20 1.0 0.2468789999999999 0.162919 0.839724 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Hg6S2O8F20Sb\n_chemical_formula_sum \"Ta4 Hg6 S2 O8 F20 Sb1\"\n_cell_length_a 12.3091215\n_cell_length_b 10.48936124\n_cell_length_c 9.306227819999998\n_cell_angle_alpha 76.63821534\n_cell_angle_beta 56.00576460999999\n_cell_angle_gamma 47.356020049999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.012781000000000218 0.8732599999999999 0.6096779999999997 1.0000\n Ta Ta2 1.0 0.5042810000000001 0.609678 0.8732599999999997 1.0000\n Ta Ta3 1.0 0.6403220000000001 0.7457189999999999 0.237219 1.0000\n Ta Ta4 1.0 0.37674 0.23721899999999999 0.7457189999999999 1.0000\n Hg Hg1 1.0 0.9977810000000003 0.5022189999999999 0.5022189999999997 1.0000\n Hg Hg2 1.0 0.747781 0.252219 0.252219 1.0000\n Hg Hg3 1.0 0.02050600000000007 0.678076 0.24851099999999993 1.0000\n Hg Hg4 1.0 0.052905999999999995 0.248511 0.678076 1.0000\n Hg Hg5 1.0 0.001489 0.197094 0.22949399999999998 1.0000\n Hg Hg6 1.0 0.5719240000000002 0.229494 0.19709399999999996 1.0000\n S S1 1.0 0.14618699999999996 0.853813 0.853813 1.0000\n S S2 1.0 0.3961870000000001 0.103813 0.103813 1.0000\n O O1 1.0 0.146408 0.782367 0.730181 1.0000\n O O2 1.0 0.34104499999999993 0.730181 0.782367 1.0000\n O O3 1.0 0.519819 0.908955 0.103592 1.0000\n O O4 1.0 0.4676330000000002 0.10359199999999995 0.9089549999999996 1.0000\n O O5 1.0 0.044445000000000075 0.848215 0.037624 1.0000\n O O6 1.0 0.06971600000000018 0.03762399999999993 0.8482149999999997 1.0000\n O O7 1.0 0.212376 0.18028400000000006 0.205555 1.0000\n O O8 1.0 0.40178500000000017 0.205555 0.180284 1.0000\n F F1 1.0 0.8961339999999999 0.9682 0.49072799999999994 1.0000\n F F2 1.0 0.6449380000000001 0.49072800000000005 0.9681999999999996 1.0000\n F F3 1.0 0.7592720000000002 0.605062 0.353866 1.0000\n F F4 1.0 0.2818 0.353866 0.605062 1.0000\n F F5 1.0 0.22812100000000002 0.661619 0.422877 1.0000\n F F6 1.0 0.6873830000000004 0.422877 0.6616189999999996 1.0000\n F F7 1.0 0.8271230000000003 0.562617 0.021879 1.0000\n F F8 1.0 0.5883810000000004 0.021878999999999916 0.5626169999999997 1.0000\n F F9 1.0 0.8072360000000004 0.06816699999999995 0.8193989999999997 1.0000\n F F10 1.0 0.305199 0.8193990000000001 0.06816699999999996 1.0000\n F F11 1.0 0.43060100000000007 0.9448009999999999 0.4427639999999999 1.0000\n F F12 1.0 0.18183300000000002 0.44276400000000005 0.9448009999999997 1.0000\n F F13 1.0 0.9328260000000004 0.750452 0.720173 1.0000\n F F14 1.0 0.5965499999999999 0.720173 0.750452 1.0000\n F F15 1.0 0.529827 0.65345 0.317174 1.0000\n F F16 1.0 0.499548 0.317174 0.65345 1.0000\n F F17 1.0 0.08708100000000002 0.0031209999999999936 0.499522 1.0000\n F F18 1.0 0.410276 0.499522 0.0031209999999999988 1.0000\n F F19 1.0 0.7504779999999999 0.839724 0.162919 1.0000\n F F20 1.0 0.2468789999999999 0.162919 0.839724 1.0000\n Sb Sb1 1.0 0.39482557199999996 0.7531853490000001 0.16752079299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d90f99d4-4759-495c-aed1-d51b4103879c", "mp_id": "mp-1029952", "action_prompt": "Insert a Ca atom in the line between atoms at indices 11 and 2, and the inserted atom must be 11.41 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te6Mo2W2S2\n_chemical_formula_sum \"Te6 Mo2 W2 S2\"\n_cell_length_a 3.46013268\n_cell_length_b 3.4601326799999996\n_cell_length_c 39.261307\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.329113 1.0000\n Te Te2 1.0 0.0 0.0 0.7048039999999999 1.0000\n Te Te3 1.0 0.333333 0.6666670000000001 0.046886 1.0000\n Te Te4 1.0 0.333333 0.6666670000000001 0.140879 1.0000\n Te Te5 1.0 0.0 0.0 0.234593 1.0000\n Te Te6 1.0 0.0 0.0 0.610204 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093865 1.0000\n Mo Mo2 1.0 0.0 0.0 0.469664 1.0000\n W W1 1.0 0.333333 0.6666670000000001 0.281869 1.0000\n W W2 1.0 0.333333 0.6666670000000001 0.657547 1.0000\n S S1 1.0 0.333333 0.6666670000000001 0.43179699999999993 1.0000\n S S2 1.0 0.333333 0.6666670000000001 0.507526 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te6Mo2W2S2Ca\n_chemical_formula_sum \"Te6 Mo2 W2 S2 Ca1\"\n_cell_length_a 3.46013268\n_cell_length_b 3.4601326799999996\n_cell_length_c 39.261307\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.329113 1.0000\n Te Te2 1.0 0.0 0.0 0.7048039999999999 1.0000\n Te Te3 1.0 0.333333 0.6666670000000001 0.046886 1.0000\n Te Te4 1.0 0.333333 0.6666670000000001 0.140879 1.0000\n Te Te5 1.0 0.0 0.0 0.234593 1.0000\n Te Te6 1.0 0.0 0.0 0.610204 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093865 1.0000\n Mo Mo2 1.0 0.0 0.0 0.469664 1.0000\n W W1 1.0 0.333333 0.6666670000000001 0.281869 1.0000\n W W2 1.0 0.333333 0.6666670000000001 0.657547 1.0000\n S S1 1.0 0.333333 0.6666670000000001 0.43179699999999993 1.0000\n S S2 1.0 0.333333 0.6666670000000001 0.507526 1.0000\n Ca Ca1 1.0 0.333333 0.6666670000000001 0.21686215999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96e0ee43-ab3c-4986-8dfc-f6459dd9bcc1", "mp_id": "mp-1197808", "action_prompt": "Insert a Am atom in the line between atoms at indices 14 and 0, and the inserted atom must be 0.92 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Sn4O24\n_chemical_formula_sum \"Ca4 Sn4 O24\"\n_cell_length_a 8.792803\n_cell_length_b 8.792803\n_cell_length_c 8.792803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.75 0.75 1.0000\n Ca Ca2 1.0 0.75 0.75 0.25 1.0000\n Ca Ca3 1.0 0.75 0.25 0.75 1.0000\n Ca Ca4 1.0 0.25 0.25 0.25 1.0000\n Sn Sn1 1.0 0.75 0.25 0.25 1.0000\n Sn Sn2 1.0 0.25 0.25 0.75 1.0000\n Sn Sn3 1.0 0.25 0.75 0.25 1.0000\n Sn Sn4 1.0 0.75 0.75 0.75 1.0000\n O O1 1.0 0.7430489999999996 0.256951 0.48422600000000005 1.0000\n O O2 1.0 0.256951 0.256951 0.515774 1.0000\n O O3 1.0 0.256951 0.7430489999999996 0.48422600000000005 1.0000\n O O4 1.0 0.7430489999999996 0.7430489999999996 0.515774 1.0000\n O O5 1.0 0.515774 0.256951 0.256951 1.0000\n O O6 1.0 0.48422600000000005 0.256951 0.7430489999999996 1.0000\n O O7 1.0 0.48422600000000005 0.7430489999999996 0.256951 1.0000\n O O8 1.0 0.515774 0.7430489999999996 0.7430489999999996 1.0000\n O O9 1.0 0.256951 0.515774 0.256951 1.0000\n O O10 1.0 0.7430489999999996 0.48422600000000005 0.256951 1.0000\n O O11 1.0 0.256951 0.48422600000000005 0.7430489999999996 1.0000\n O O12 1.0 0.7430489999999996 0.515774 0.7430489999999996 1.0000\n O O13 1.0 0.756951 0.24304900000000002 0.015774 1.0000\n O O14 1.0 0.24304900000000002 0.24304900000000002 0.984226 1.0000\n O O15 1.0 0.24304900000000002 0.756951 0.015774 1.0000\n O O16 1.0 0.756951 0.756951 0.984226 1.0000\n O O17 1.0 0.984226 0.24304900000000002 0.24304900000000002 1.0000\n O O18 1.0 0.015774 0.24304900000000002 0.756951 1.0000\n O O19 1.0 0.015774 0.756951 0.24304900000000002 1.0000\n O O20 1.0 0.984226 0.756951 0.756951 1.0000\n O O21 1.0 0.24304900000000002 0.984226 0.24304900000000002 1.0000\n O O22 1.0 0.756951 0.015774 0.24304900000000002 1.0000\n O O23 1.0 0.24304900000000002 0.015774 0.756951 1.0000\n O O24 1.0 0.756951 0.984226 0.756951 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn4O24Am\n_chemical_formula_sum \"Ca4 Sn4 O24 Am1\"\n_cell_length_a 8.792803\n_cell_length_b 8.792803\n_cell_length_c 8.792803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.75 0.75 1.0000\n Ca Ca2 1.0 0.75 0.75 0.25 1.0000\n Ca Ca3 1.0 0.75 0.25 0.75 1.0000\n Ca Ca4 1.0 0.25 0.25 0.25 1.0000\n Sn Sn1 1.0 0.75 0.25 0.25 1.0000\n Sn Sn2 1.0 0.25 0.25 0.75 1.0000\n Sn Sn3 1.0 0.25 0.75 0.25 1.0000\n Sn Sn4 1.0 0.75 0.75 0.75 1.0000\n O O1 1.0 0.7430489999999996 0.256951 0.48422600000000005 1.0000\n O O2 1.0 0.256951 0.256951 0.515774 1.0000\n O O3 1.0 0.256951 0.7430489999999996 0.48422600000000005 1.0000\n O O4 1.0 0.7430489999999996 0.7430489999999996 0.515774 1.0000\n O O5 1.0 0.515774 0.256951 0.256951 1.0000\n O O6 1.0 0.48422600000000005 0.256951 0.7430489999999996 1.0000\n O O7 1.0 0.48422600000000005 0.7430489999999996 0.256951 1.0000\n O O8 1.0 0.515774 0.7430489999999996 0.7430489999999996 1.0000\n O O9 1.0 0.256951 0.515774 0.256951 1.0000\n O O10 1.0 0.7430489999999996 0.48422600000000005 0.256951 1.0000\n O O11 1.0 0.256951 0.48422600000000005 0.7430489999999996 1.0000\n O O12 1.0 0.7430489999999996 0.515774 0.7430489999999996 1.0000\n O O13 1.0 0.756951 0.24304900000000002 0.015774 1.0000\n O O14 1.0 0.24304900000000002 0.24304900000000002 0.984226 1.0000\n O O15 1.0 0.24304900000000002 0.756951 0.015774 1.0000\n O O16 1.0 0.756951 0.756951 0.984226 1.0000\n O O17 1.0 0.984226 0.24304900000000002 0.24304900000000002 1.0000\n O O18 1.0 0.015774 0.24304900000000002 0.756951 1.0000\n O O19 1.0 0.015774 0.756951 0.24304900000000002 1.0000\n O O20 1.0 0.984226 0.756951 0.756951 1.0000\n O O21 1.0 0.24304900000000002 0.984226 0.24304900000000002 1.0000\n O O22 1.0 0.756951 0.015774 0.24304900000000002 1.0000\n O O23 1.0 0.24304900000000002 0.015774 0.756951 1.0000\n O O24 1.0 0.756951 0.984226 0.756951 1.0000\n Am Am1 1.0 0.439254608 0.7443835919999997 0.351616408 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "69f1d6e5-7fb0-4036-b7cd-b7bff5dfaa7f", "mp_id": "mp-1041051", "action_prompt": "Insert a Se atom in the line between atoms at indices 37 and 10, and the inserted atom must be 6.44 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6V12O24\n_chemical_formula_sum \"Ca6 V12 O24\"\n_cell_length_a 6.30176056\n_cell_length_b 6.30176056\n_cell_length_c 15.47552296\n_cell_angle_alpha 89.87511083999999\n_cell_angle_beta 89.87511083999999\n_cell_angle_gamma 59.88871945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8333380000000001 0.833338 0.044818 1.0000\n Ca Ca2 1.0 0.500641 0.5006409999999999 0.377528 1.0000\n Ca Ca3 1.0 0.4995990000000001 0.49959899999999996 0.0007009999999999997 1.0000\n Ca Ca4 1.0 0.1664420000000001 0.16644199999999998 0.710219 1.0000\n Ca Ca5 1.0 0.8330260000000003 0.8330259999999999 0.287556 1.0000\n Ca Ca6 1.0 0.5001830000000002 0.500183 0.625853 1.0000\n V V1 1.0 0.33559900000000004 0.829759 0.1696459999999999 1.0000\n V V2 1.0 0.33486400000000005 0.33486399999999994 0.1699289999999999 1.0000\n V V3 1.0 0.999726 0.500531 0.4995029999999998 1.0000\n V V4 1.0 0.829759 0.335599 0.1696459999999999 1.0000\n V V5 1.0 0.166574 0.166574 0.3348979999999998 1.0000\n V V6 1.0 0.0010170000000000003 0.0010169999999999997 0.4993379999999999 1.0000\n V V7 1.0 0.668687 0.158836 0.8310739999999996 1.0000\n V V8 1.0 0.5005310000000001 0.9997259999999999 0.4995029999999998 1.0000\n V V9 1.0 0.158836 0.668687 0.8310739999999996 1.0000\n V V10 1.0 0.833836 0.8338359999999998 0.663028 1.0000\n V V11 1.0 0.6705040000000003 0.670504 0.831127 1.0000\n V V12 1.0 0.16669100000000003 0.166691 0.9555429999999997 1.0000\n O O1 1.0 0.6506660000000003 0.650666 0.103781 1.0000\n O O2 1.0 0.4997920000000002 0.49979199999999996 0.2381439999999999 1.0000\n O O3 1.0 0.1979110000000001 0.651524 0.10388599999999996 1.0000\n O O4 1.0 0.6515240000000002 0.19791099999999998 0.10388599999999996 1.0000\n O O5 1.0 0.02859900000000007 0.44485599999999986 0.24484499999999992 1.0000\n O O6 1.0 0.3078310000000001 0.307831 0.419915 1.0000\n O O7 1.0 0.444856 0.028599 0.24484499999999992 1.0000\n O O8 1.0 0.16697300000000004 0.166973 0.08076199999999997 1.0000\n O O9 1.0 0.877884 0.312876 0.42730899999999983 1.0000\n O O10 1.0 0.17323200000000002 0.17323199999999997 0.566817 1.0000\n O O11 1.0 0.02781000000000001 0.027809999999999994 0.2457179999999999 1.0000\n O O12 1.0 0.31287600000000004 0.8778839999999998 0.42730899999999983 1.0000\n O O13 1.0 0.6932210000000001 0.12294499999999998 0.575256 1.0000\n O O14 1.0 0.9744230000000002 0.9744229999999998 0.751758 1.0000\n O O15 1.0 0.12294500000000007 0.6932209999999999 0.575256 1.0000\n O O16 1.0 0.827448 0.8274479999999999 0.4323759999999998 1.0000\n O O17 1.0 0.834564 0.8345639999999999 0.8977329999999997 1.0000\n O O18 1.0 0.55047 0.969036 0.7542119999999997 1.0000\n O O19 1.0 0.691088 0.691088 0.579341 1.0000\n O O20 1.0 0.969036 0.55047 0.7542119999999997 1.0000\n O O21 1.0 0.329487 0.832387 0.9033269999999999 1.0000\n O O22 1.0 0.4990470000000001 0.499047 0.76999 1.0000\n O O23 1.0 0.8323870000000002 0.329487 0.9033269999999999 1.0000\n O O24 1.0 0.33373300000000006 0.33373299999999995 0.9038589999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6V12O24Se\n_chemical_formula_sum \"Ca6 V12 O24 Se1\"\n_cell_length_a 6.30176056\n_cell_length_b 6.30176056\n_cell_length_c 15.47552296\n_cell_angle_alpha 89.87511083999999\n_cell_angle_beta 89.87511083999999\n_cell_angle_gamma 59.88871945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8333380000000001 0.833338 0.044818 1.0000\n Ca Ca2 1.0 0.500641 0.5006409999999999 0.377528 1.0000\n Ca Ca3 1.0 0.4995990000000001 0.49959899999999996 0.0007009999999999997 1.0000\n Ca Ca4 1.0 0.1664420000000001 0.16644199999999998 0.710219 1.0000\n Ca Ca5 1.0 0.8330260000000003 0.8330259999999999 0.287556 1.0000\n Ca Ca6 1.0 0.5001830000000002 0.500183 0.625853 1.0000\n V V1 1.0 0.33559900000000004 0.829759 0.1696459999999999 1.0000\n V V2 1.0 0.33486400000000005 0.33486399999999994 0.1699289999999999 1.0000\n V V3 1.0 0.999726 0.500531 0.4995029999999998 1.0000\n V V4 1.0 0.829759 0.335599 0.1696459999999999 1.0000\n V V5 1.0 0.166574 0.166574 0.3348979999999998 1.0000\n V V6 1.0 0.0010170000000000003 0.0010169999999999997 0.4993379999999999 1.0000\n V V7 1.0 0.668687 0.158836 0.8310739999999996 1.0000\n V V8 1.0 0.5005310000000001 0.9997259999999999 0.4995029999999998 1.0000\n V V9 1.0 0.158836 0.668687 0.8310739999999996 1.0000\n V V10 1.0 0.833836 0.8338359999999998 0.663028 1.0000\n V V11 1.0 0.6705040000000003 0.670504 0.831127 1.0000\n V V12 1.0 0.16669100000000003 0.166691 0.9555429999999997 1.0000\n O O1 1.0 0.6506660000000003 0.650666 0.103781 1.0000\n O O2 1.0 0.4997920000000002 0.49979199999999996 0.2381439999999999 1.0000\n O O3 1.0 0.1979110000000001 0.651524 0.10388599999999996 1.0000\n O O4 1.0 0.6515240000000002 0.19791099999999998 0.10388599999999996 1.0000\n O O5 1.0 0.02859900000000007 0.44485599999999986 0.24484499999999992 1.0000\n O O6 1.0 0.3078310000000001 0.307831 0.419915 1.0000\n O O7 1.0 0.444856 0.028599 0.24484499999999992 1.0000\n O O8 1.0 0.16697300000000004 0.166973 0.08076199999999997 1.0000\n O O9 1.0 0.877884 0.312876 0.42730899999999983 1.0000\n O O10 1.0 0.17323200000000002 0.17323199999999997 0.566817 1.0000\n O O11 1.0 0.02781000000000001 0.027809999999999994 0.2457179999999999 1.0000\n O O12 1.0 0.31287600000000004 0.8778839999999998 0.42730899999999983 1.0000\n O O13 1.0 0.6932210000000001 0.12294499999999998 0.575256 1.0000\n O O14 1.0 0.9744230000000002 0.9744229999999998 0.751758 1.0000\n O O15 1.0 0.12294500000000007 0.6932209999999999 0.575256 1.0000\n O O16 1.0 0.827448 0.8274479999999999 0.4323759999999998 1.0000\n O O17 1.0 0.834564 0.8345639999999999 0.8977329999999997 1.0000\n O O18 1.0 0.55047 0.969036 0.7542119999999997 1.0000\n O O19 1.0 0.691088 0.691088 0.579341 1.0000\n O O20 1.0 0.969036 0.55047 0.7542119999999997 1.0000\n O O21 1.0 0.329487 0.832387 0.9033269999999999 1.0000\n O O22 1.0 0.4990470000000001 0.499047 0.76999 1.0000\n O O23 1.0 0.8323870000000002 0.329487 0.9033269999999999 1.0000\n O O24 1.0 0.33373300000000006 0.33373299999999995 0.9038589999999996 1.0000\n Se Se1 1.0 0.4121273720000001 0.284046176 0.4632080839999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25dff536-f23b-4d66-b50f-0bef64a41a5f", "mp_id": "mp-1204185", "action_prompt": "Insert a Dy atom in the line between atoms at indices 32 and 9, and the inserted atom must be 4.96 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag12Te8W6O40\n_chemical_formula_sum \"Ag12 Te8 W6 O40\"\n_cell_length_a 15.52412535\n_cell_length_b 15.52412535\n_cell_length_c 9.71240627\n_cell_angle_alpha 88.40717391\n_cell_angle_beta 88.40717391\n_cell_angle_gamma 25.386584279999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.6356579999999997 0.4246990000000001 0.592967 1.0000\n Ag Ag2 1.0 0.5753010000000004 0.36434200000000005 0.9070329999999999 1.0000\n Ag Ag3 1.0 0.364342 0.575301 0.407033 1.0000\n Ag Ag4 1.0 0.42469900000000005 0.6356580000000002 0.092967 1.0000\n Ag Ag5 1.0 0.24637199999999987 0.5406570000000002 0.70505 1.0000\n Ag Ag6 1.0 0.4593430000000001 0.753628 0.79495 1.0000\n Ag Ag7 1.0 0.7536280000000002 0.459343 0.29495 1.0000\n Ag Ag8 1.0 0.540657 0.2463720000000001 0.205051 1.0000\n Ag Ag9 1.0 0.487344 0.145165 0.491298 1.0000\n Ag Ag10 1.0 0.854835 0.512656 0.008702 1.0000\n Ag Ag11 1.0 0.5126559999999997 0.8548350000000002 0.508702 1.0000\n Ag Ag12 1.0 0.14516500000000007 0.487344 0.991298 1.0000\n Te Te1 1.0 0.06285599999999981 0.7780480000000001 0.037972 1.0000\n Te Te2 1.0 0.22195199999999965 0.9371440000000003 0.462028 1.0000\n Te Te3 1.0 0.9371439999999998 0.2219520000000001 0.962028 1.0000\n Te Te4 1.0 0.7780480000000002 0.062856 0.537972 1.0000\n Te Te5 1.0 0.9029640000000001 0.638545 0.644208 1.0000\n Te Te6 1.0 0.3614549999999998 0.09703600000000004 0.855792 1.0000\n Te Te7 1.0 0.09703599999999996 0.3614550000000001 0.355792 1.0000\n Te Te8 1.0 0.6385449999999998 0.9029640000000002 0.144208 1.0000\n W W1 1.0 0.06288199999999983 0.9371180000000001 0.75 1.0000\n W W2 1.0 0.9371180000000001 0.06288200000000001 0.25 1.0000\n W W3 1.0 0.021942000000000066 0.64646 0.346292 1.0000\n W W4 1.0 0.35353999999999997 0.9780580000000001 0.153708 1.0000\n W W5 1.0 0.978058 0.3535400000000001 0.653708 1.0000\n W W6 1.0 0.6464600000000004 0.021942000000000007 0.846292 1.0000\n O O1 1.0 0.8586330000000001 0.6851340000000001 0.44705999999999996 1.0000\n O O2 1.0 0.31486600000000015 0.141367 0.05294000000000001 1.0000\n O O3 1.0 0.14136699999999985 0.3148660000000001 0.55294 1.0000\n O O4 1.0 0.6851339999999998 0.8586330000000002 0.94706 1.0000\n O O5 1.0 0.16427899999999987 0.7780040000000003 0.149124 1.0000\n O O6 1.0 0.22199599999999997 0.835721 0.350876 1.0000\n O O7 1.0 0.8357209999999999 0.22199600000000005 0.850876 1.0000\n O O8 1.0 0.7780040000000004 0.16427900000000004 0.649124 1.0000\n O O9 1.0 0.7664849999999999 0.6520490000000001 0.661184 1.0000\n O O10 1.0 0.3479510000000001 0.23351500000000006 0.838816 1.0000\n O O11 1.0 0.23351500000000003 0.347951 0.338816 1.0000\n O O12 1.0 0.6520489999999999 0.766485 0.161184 1.0000\n O O13 1.0 0.9592590000000004 0.9474770000000001 0.88993 1.0000\n O O14 1.0 0.05252300000000001 0.040741 0.61007 1.0000\n O O15 1.0 0.040741000000000006 0.052523 0.11006999999999999 1.0000\n O O16 1.0 0.9474769999999998 0.9592590000000002 0.38993 1.0000\n O O17 1.0 0.30352300000000026 0.530521 0.9506300000000001 1.0000\n O O18 1.0 0.46947899999999987 0.6964770000000001 0.54937 1.0000\n O O19 1.0 0.696477 0.469479 0.04937 1.0000\n O O20 1.0 0.5305209999999999 0.3035230000000001 0.45063 1.0000\n O O21 1.0 0.6594279999999998 0.9242590000000003 0.676612 1.0000\n O O22 1.0 0.07574099999999998 0.340572 0.823388 1.0000\n O O23 1.0 0.34057199999999993 0.07574100000000006 0.323388 1.0000\n O O24 1.0 0.924259 0.659428 0.176612 1.0000\n O O25 1.0 0.7848540000000002 0.919795 0.341071 1.0000\n O O26 1.0 0.08020499999999997 0.215146 0.158929 1.0000\n O O27 1.0 0.215146 0.08020500000000003 0.658929 1.0000\n O O28 1.0 0.9197949999999999 0.784854 0.841071 1.0000\n O O29 1.0 0.1945379999999998 0.7383230000000002 0.652077 1.0000\n O O30 1.0 0.261677 0.805462 0.847923 1.0000\n O O31 1.0 0.805462 0.26167700000000005 0.347923 1.0000\n O O32 1.0 0.7383230000000003 0.19453800000000004 0.152077 1.0000\n O O33 1.0 0.10902299999999993 0.5900460000000001 0.519583 1.0000\n O O34 1.0 0.40995399999999965 0.8909770000000004 0.980417 1.0000\n O O35 1.0 0.8909769999999999 0.40995400000000004 0.480417 1.0000\n O O36 1.0 0.5900460000000003 0.109023 0.019583 1.0000\n O O37 1.0 0.18345399999999998 0.5653990000000001 0.231282 1.0000\n O O38 1.0 0.43460100000000007 0.816546 0.268718 1.0000\n O O39 1.0 0.8165460000000001 0.434601 0.768718 1.0000\n O O40 1.0 0.5653989999999999 0.183454 0.731282 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag12Te8W6O40Dy\n_chemical_formula_sum \"Ag12 Te8 W6 O40 Dy1\"\n_cell_length_a 15.52412535\n_cell_length_b 15.52412535\n_cell_length_c 9.71240627\n_cell_angle_alpha 88.40717391\n_cell_angle_beta 88.40717391\n_cell_angle_gamma 25.386584279999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.6356579999999997 0.4246990000000001 0.592967 1.0000\n Ag Ag2 1.0 0.5753010000000004 0.36434200000000005 0.9070329999999999 1.0000\n Ag Ag3 1.0 0.364342 0.575301 0.407033 1.0000\n Ag Ag4 1.0 0.42469900000000005 0.6356580000000002 0.092967 1.0000\n Ag Ag5 1.0 0.24637199999999987 0.5406570000000002 0.70505 1.0000\n Ag Ag6 1.0 0.4593430000000001 0.753628 0.79495 1.0000\n Ag Ag7 1.0 0.7536280000000002 0.459343 0.29495 1.0000\n Ag Ag8 1.0 0.540657 0.2463720000000001 0.205051 1.0000\n Ag Ag9 1.0 0.487344 0.145165 0.491298 1.0000\n Ag Ag10 1.0 0.854835 0.512656 0.008702 1.0000\n Ag Ag11 1.0 0.5126559999999997 0.8548350000000002 0.508702 1.0000\n Ag Ag12 1.0 0.14516500000000007 0.487344 0.991298 1.0000\n Te Te1 1.0 0.06285599999999981 0.7780480000000001 0.037972 1.0000\n Te Te2 1.0 0.22195199999999965 0.9371440000000003 0.462028 1.0000\n Te Te3 1.0 0.9371439999999998 0.2219520000000001 0.962028 1.0000\n Te Te4 1.0 0.7780480000000002 0.062856 0.537972 1.0000\n Te Te5 1.0 0.9029640000000001 0.638545 0.644208 1.0000\n Te Te6 1.0 0.3614549999999998 0.09703600000000004 0.855792 1.0000\n Te Te7 1.0 0.09703599999999996 0.3614550000000001 0.355792 1.0000\n Te Te8 1.0 0.6385449999999998 0.9029640000000002 0.144208 1.0000\n W W1 1.0 0.06288199999999983 0.9371180000000001 0.75 1.0000\n W W2 1.0 0.9371180000000001 0.06288200000000001 0.25 1.0000\n W W3 1.0 0.021942000000000066 0.64646 0.346292 1.0000\n W W4 1.0 0.35353999999999997 0.9780580000000001 0.153708 1.0000\n W W5 1.0 0.978058 0.3535400000000001 0.653708 1.0000\n W W6 1.0 0.6464600000000004 0.021942000000000007 0.846292 1.0000\n O O1 1.0 0.8586330000000001 0.6851340000000001 0.44705999999999996 1.0000\n O O2 1.0 0.31486600000000015 0.141367 0.05294000000000001 1.0000\n O O3 1.0 0.14136699999999985 0.3148660000000001 0.55294 1.0000\n O O4 1.0 0.6851339999999998 0.8586330000000002 0.94706 1.0000\n O O5 1.0 0.16427899999999987 0.7780040000000003 0.149124 1.0000\n O O6 1.0 0.22199599999999997 0.835721 0.350876 1.0000\n O O7 1.0 0.8357209999999999 0.22199600000000005 0.850876 1.0000\n O O8 1.0 0.7780040000000004 0.16427900000000004 0.649124 1.0000\n O O9 1.0 0.7664849999999999 0.6520490000000001 0.661184 1.0000\n O O10 1.0 0.3479510000000001 0.23351500000000006 0.838816 1.0000\n O O11 1.0 0.23351500000000003 0.347951 0.338816 1.0000\n O O12 1.0 0.6520489999999999 0.766485 0.161184 1.0000\n O O13 1.0 0.9592590000000004 0.9474770000000001 0.88993 1.0000\n O O14 1.0 0.05252300000000001 0.040741 0.61007 1.0000\n O O15 1.0 0.040741000000000006 0.052523 0.11006999999999999 1.0000\n O O16 1.0 0.9474769999999998 0.9592590000000002 0.38993 1.0000\n O O17 1.0 0.30352300000000026 0.530521 0.9506300000000001 1.0000\n O O18 1.0 0.46947899999999987 0.6964770000000001 0.54937 1.0000\n O O19 1.0 0.696477 0.469479 0.04937 1.0000\n O O20 1.0 0.5305209999999999 0.3035230000000001 0.45063 1.0000\n O O21 1.0 0.6594279999999998 0.9242590000000003 0.676612 1.0000\n O O22 1.0 0.07574099999999998 0.340572 0.823388 1.0000\n O O23 1.0 0.34057199999999993 0.07574100000000006 0.323388 1.0000\n O O24 1.0 0.924259 0.659428 0.176612 1.0000\n O O25 1.0 0.7848540000000002 0.919795 0.341071 1.0000\n O O26 1.0 0.08020499999999997 0.215146 0.158929 1.0000\n O O27 1.0 0.215146 0.08020500000000003 0.658929 1.0000\n O O28 1.0 0.9197949999999999 0.784854 0.841071 1.0000\n O O29 1.0 0.1945379999999998 0.7383230000000002 0.652077 1.0000\n O O30 1.0 0.261677 0.805462 0.847923 1.0000\n O O31 1.0 0.805462 0.26167700000000005 0.347923 1.0000\n O O32 1.0 0.7383230000000003 0.19453800000000004 0.152077 1.0000\n O O33 1.0 0.10902299999999993 0.5900460000000001 0.519583 1.0000\n O O34 1.0 0.40995399999999965 0.8909770000000004 0.980417 1.0000\n O O35 1.0 0.8909769999999999 0.40995400000000004 0.480417 1.0000\n O O36 1.0 0.5900460000000003 0.109023 0.019583 1.0000\n O O37 1.0 0.18345399999999998 0.5653990000000001 0.231282 1.0000\n O O38 1.0 0.43460100000000007 0.816546 0.268718 1.0000\n O O39 1.0 0.8165460000000001 0.434601 0.768718 1.0000\n O O40 1.0 0.5653989999999999 0.183454 0.731282 1.0000\n Dy Dy1 1.0 0.8458514200000001 0.37604580000000004 0.4045237799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a71d684a-3b75-4f37-9d62-6a9c8e153cb5", "mp_id": "mp-560603", "action_prompt": "Insert a Se atom in the line between atoms at indices 11 and 21, and the inserted atom must be 3.53 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Mg2Si10O24\n_chemical_formula_sum \"Na4 Mg2 Si10 O24\"\n_cell_length_a 8.737959\n_cell_length_b 5.33376\n_cell_length_c 9.34515631\n_cell_angle_alpha 75.45457203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.542906 0.0 0.75 1.0000\n Na Na2 1.0 0.45709399999999983 0.0 0.25 1.0000\n Na Na3 1.0 0.948544 0.49999999999999994 0.75 1.0000\n Na Na4 1.0 0.051456 0.49999999999999994 0.25 1.0000\n Mg Mg1 1.0 0.346105 0.49999999999999994 0.75 1.0000\n Mg Mg2 1.0 0.653895 0.49999999999999994 0.25 1.0000\n Si Si1 1.0 0.665649 0.30198600000000003 0.963359 1.0000\n Si Si2 1.0 0.151351 0.180595 0.04445 1.0000\n Si Si3 1.0 0.151351 0.8194050000000003 0.45554999999999995 1.0000\n Si Si4 1.0 0.334351 0.301986 0.463359 1.0000\n Si Si5 1.0 0.848649 0.8194050000000003 0.95555 1.0000\n Si Si6 1.0 0.334351 0.6980140000000001 0.036641 1.0000\n Si Si7 1.0 0.848649 0.180595 0.54445 1.0000\n Si Si8 1.0 0.15211399999999997 0.0 0.75 1.0000\n Si Si9 1.0 0.665649 0.6980140000000001 0.536641 1.0000\n Si Si10 1.0 0.847886 0.0 0.25 1.0000\n O O1 1.0 0.246348 0.585792 0.408575 1.0000\n O O2 1.0 0.504131 0.3085550000000001 0.401569 1.0000\n O O3 1.0 0.753652 0.4142079999999999 0.591425 1.0000\n O O4 1.0 0.504131 0.691445 0.098431 1.0000\n O O5 1.0 0.766251 0.899256 0.612111 1.0000\n O O6 1.0 0.3063359999999999 0.200359 0.64425 1.0000\n O O7 1.0 0.15602 0.7610450000000001 0.638064 1.0000\n O O8 1.0 0.6936639999999997 0.799641 0.35575 1.0000\n O O9 1.0 0.6936639999999997 0.200359 0.14425 1.0000\n O O10 1.0 0.753652 0.5857920000000001 0.908575 1.0000\n O O11 1.0 0.23374899999999998 0.899256 0.11211100000000002 1.0000\n O O12 1.0 0.246348 0.414208 0.091425 1.0000\n O O13 1.0 0.3063359999999999 0.7996409999999999 0.85575 1.0000\n O O14 1.0 0.495869 0.30855499999999997 0.9015690000000001 1.0000\n O O15 1.0 0.8439799999999996 0.238955 0.361936 1.0000\n O O16 1.0 0.23374899999999998 0.10074400000000003 0.387889 1.0000\n O O17 1.0 0.985584 0.817641 0.375633 1.0000\n O O18 1.0 0.985584 0.18235900000000002 0.12436699999999999 1.0000\n O O19 1.0 0.014415999999999998 0.817641 0.875633 1.0000\n O O20 1.0 0.495869 0.691445 0.598431 1.0000\n O O21 1.0 0.014415999999999998 0.18235900000000005 0.624367 1.0000\n O O22 1.0 0.15602 0.238955 0.861936 1.0000\n O O23 1.0 0.766251 0.10074400000000003 0.8878890000000002 1.0000\n O O24 1.0 0.8439799999999996 0.7610450000000001 0.138064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Mg2Si10O24Se\n_chemical_formula_sum \"Na4 Mg2 Si10 O24 Se1\"\n_cell_length_a 8.737959\n_cell_length_b 5.33376\n_cell_length_c 9.34515631\n_cell_angle_alpha 75.45457203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.542906 0.0 0.75 1.0000\n Na Na2 1.0 0.45709399999999983 0.0 0.25 1.0000\n Na Na3 1.0 0.948544 0.49999999999999994 0.75 1.0000\n Na Na4 1.0 0.051456 0.49999999999999994 0.25 1.0000\n Mg Mg1 1.0 0.346105 0.49999999999999994 0.75 1.0000\n Mg Mg2 1.0 0.653895 0.49999999999999994 0.25 1.0000\n Si Si1 1.0 0.665649 0.30198600000000003 0.963359 1.0000\n Si Si2 1.0 0.151351 0.180595 0.04445 1.0000\n Si Si3 1.0 0.151351 0.8194050000000003 0.45554999999999995 1.0000\n Si Si4 1.0 0.334351 0.301986 0.463359 1.0000\n Si Si5 1.0 0.848649 0.8194050000000003 0.95555 1.0000\n Si Si6 1.0 0.334351 0.6980140000000001 0.036641 1.0000\n Si Si7 1.0 0.848649 0.180595 0.54445 1.0000\n Si Si8 1.0 0.15211399999999997 0.0 0.75 1.0000\n Si Si9 1.0 0.665649 0.6980140000000001 0.536641 1.0000\n Si Si10 1.0 0.847886 0.0 0.25 1.0000\n O O1 1.0 0.246348 0.585792 0.408575 1.0000\n O O2 1.0 0.504131 0.3085550000000001 0.401569 1.0000\n O O3 1.0 0.753652 0.4142079999999999 0.591425 1.0000\n O O4 1.0 0.504131 0.691445 0.098431 1.0000\n O O5 1.0 0.766251 0.899256 0.612111 1.0000\n O O6 1.0 0.3063359999999999 0.200359 0.64425 1.0000\n O O7 1.0 0.15602 0.7610450000000001 0.638064 1.0000\n O O8 1.0 0.6936639999999997 0.799641 0.35575 1.0000\n O O9 1.0 0.6936639999999997 0.200359 0.14425 1.0000\n O O10 1.0 0.753652 0.5857920000000001 0.908575 1.0000\n O O11 1.0 0.23374899999999998 0.899256 0.11211100000000002 1.0000\n O O12 1.0 0.246348 0.414208 0.091425 1.0000\n O O13 1.0 0.3063359999999999 0.7996409999999999 0.85575 1.0000\n O O14 1.0 0.495869 0.30855499999999997 0.9015690000000001 1.0000\n O O15 1.0 0.8439799999999996 0.238955 0.361936 1.0000\n O O16 1.0 0.23374899999999998 0.10074400000000003 0.387889 1.0000\n O O17 1.0 0.985584 0.817641 0.375633 1.0000\n O O18 1.0 0.985584 0.18235900000000002 0.12436699999999999 1.0000\n O O19 1.0 0.014415999999999998 0.817641 0.875633 1.0000\n O O20 1.0 0.495869 0.691445 0.598431 1.0000\n O O21 1.0 0.014415999999999998 0.18235900000000005 0.624367 1.0000\n O O22 1.0 0.15602 0.238955 0.861936 1.0000\n O O23 1.0 0.766251 0.10074400000000003 0.8878890000000002 1.0000\n O O24 1.0 0.8439799999999996 0.7610450000000001 0.138064 1.0000\n Se Se1 1.0 0.3168136099999999 0.3864819700000001 0.41700423400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e519a58-50e2-40e7-a310-064f2a3428c5", "mp_id": "mp-703305", "action_prompt": "Insert a Rg atom in the line between atoms at indices 25 and 26, and the inserted atom must be 2.90 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8P4H4O16\n_chemical_formula_sum \"Na8 P4 H4 O16\"\n_cell_length_a 6.927296\n_cell_length_b 5.506799\n_cell_length_c 11.080738149999998\n_cell_angle_alpha 63.67625642000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Na Na4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na5 1.0 0.7356729999999999 0.608098 0.888365 1.0000\n Na Na6 1.0 0.235673 0.3919020000000001 0.611635 1.0000\n Na Na7 1.0 0.264327 0.391902 0.111635 1.0000\n Na Na8 1.0 0.764327 0.6080980000000001 0.38836499999999996 1.0000\n P P1 1.0 0.7539359999999999 0.334578 0.691491 1.0000\n P P2 1.0 0.253936 0.665422 0.808509 1.0000\n P P3 1.0 0.246064 0.665422 0.308509 1.0000\n P P4 1.0 0.746064 0.334578 0.191491 1.0000\n H H1 1.0 0.009208 0.9629439999999998 0.758692 1.0000\n H H2 1.0 0.509208 0.03705599999999997 0.741308 1.0000\n H H3 1.0 0.990792 0.03705599999999997 0.241308 1.0000\n H H4 1.0 0.4907919999999999 0.962944 0.258692 1.0000\n O O1 1.0 0.745908 0.6402280000000001 0.605034 1.0000\n O O2 1.0 0.245908 0.35977200000000004 0.894966 1.0000\n O O3 1.0 0.254092 0.35977200000000004 0.394966 1.0000\n O O4 1.0 0.754092 0.6402280000000001 0.105034 1.0000\n O O5 1.0 0.753931 0.23693700000000006 0.844479 1.0000\n O O6 1.0 0.253931 0.7630630000000003 0.655521 1.0000\n O O7 1.0 0.24606899999999998 0.7630630000000002 0.155521 1.0000\n O O8 1.0 0.746069 0.23693699999999998 0.344479 1.0000\n O O9 1.0 0.924105 0.20941299999999996 0.645404 1.0000\n O O10 1.0 0.4241049999999999 0.790587 0.8545959999999999 1.0000\n O O11 1.0 0.075895 0.790587 0.354596 1.0000\n O O12 1.0 0.575895 0.20941299999999996 0.145404 1.0000\n O O13 1.0 0.942413 0.210712 0.158441 1.0000\n O O14 1.0 0.44241299999999983 0.7892880000000001 0.341559 1.0000\n O O15 1.0 0.057587 0.789288 0.841559 1.0000\n O O16 1.0 0.557587 0.21071199999999993 0.658441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8P4H4O16Rg\n_chemical_formula_sum \"Na8 P4 H4 O16 Rg1\"\n_cell_length_a 6.927296\n_cell_length_b 5.506799\n_cell_length_c 11.080738149999998\n_cell_angle_alpha 63.67625642000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Na Na4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na5 1.0 0.7356729999999999 0.608098 0.888365 1.0000\n Na Na6 1.0 0.235673 0.3919020000000001 0.611635 1.0000\n Na Na7 1.0 0.264327 0.391902 0.111635 1.0000\n Na Na8 1.0 0.764327 0.6080980000000001 0.38836499999999996 1.0000\n P P1 1.0 0.7539359999999999 0.334578 0.691491 1.0000\n P P2 1.0 0.253936 0.665422 0.808509 1.0000\n P P3 1.0 0.246064 0.665422 0.308509 1.0000\n P P4 1.0 0.746064 0.334578 0.191491 1.0000\n H H1 1.0 0.009208 0.9629439999999998 0.758692 1.0000\n H H2 1.0 0.509208 0.03705599999999997 0.741308 1.0000\n H H3 1.0 0.990792 0.03705599999999997 0.241308 1.0000\n H H4 1.0 0.4907919999999999 0.962944 0.258692 1.0000\n O O1 1.0 0.745908 0.6402280000000001 0.605034 1.0000\n O O2 1.0 0.245908 0.35977200000000004 0.894966 1.0000\n O O3 1.0 0.254092 0.35977200000000004 0.394966 1.0000\n O O4 1.0 0.754092 0.6402280000000001 0.105034 1.0000\n O O5 1.0 0.753931 0.23693700000000006 0.844479 1.0000\n O O6 1.0 0.253931 0.7630630000000003 0.655521 1.0000\n O O7 1.0 0.24606899999999998 0.7630630000000002 0.155521 1.0000\n O O8 1.0 0.746069 0.23693699999999998 0.344479 1.0000\n O O9 1.0 0.924105 0.20941299999999996 0.645404 1.0000\n O O10 1.0 0.4241049999999999 0.790587 0.8545959999999999 1.0000\n O O11 1.0 0.075895 0.790587 0.354596 1.0000\n O O12 1.0 0.575895 0.20941299999999996 0.145404 1.0000\n O O13 1.0 0.942413 0.210712 0.158441 1.0000\n O O14 1.0 0.44241299999999983 0.7892880000000001 0.341559 1.0000\n O O15 1.0 0.057587 0.789288 0.841559 1.0000\n O O16 1.0 0.557587 0.21071199999999993 0.658441 1.0000\n Rg Rg1 1.0 0.2569642 0.790587 0.6145959999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8294ee96-7720-41a1-b201-03913091e78b", "mp_id": "mp-1220650", "action_prompt": "Insert a Kr atom in the line between atoms at indices 4 and 32, and the inserted atom must be 5.12 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4B20Mo11\n_chemical_formula_sum \"Nb4 B20 Mo11\"\n_cell_length_a 3.10222374\n_cell_length_b 3.20556237\n_cell_length_c 35.07391058\n_cell_angle_alpha 92.61917236\n_cell_angle_beta 92.53468053\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.09967838 0.5996783800000003 0.19935677 1.0000\n Nb Nb2 1.0 0.69989882 0.19989882 0.39979863 1.0000\n Nb Nb3 1.0 0.30010118 0.8001011800000001 0.60020137 1.0000\n Nb Nb4 1.0 0.90032162 0.4003216200000001 0.80064323 1.0000\n B B1 1.0 0.07265092 0.07265092 0.14530184 1.0000\n B B2 1.0 0.67292792 0.67292792 0.34585585 1.0000\n B B3 1.0 0.27316197 0.27316197000000003 0.54632394 1.0000\n B B4 1.0 0.8733571 0.8733571000000003 0.74671319 1.0000\n B B5 1.0 0.4732005200000001 0.4732005200000001 0.9464020500000001 1.0000\n B B6 1.0 0.52679948 0.52679948 0.05359795 1.0000\n B B7 1.0 0.1266429 0.1266429 0.25328681 1.0000\n B B8 1.0 0.72683803 0.72683803 0.45367706 1.0000\n B B9 1.0 0.32707208 0.3270720800000001 0.65414415 1.0000\n B B10 1.0 0.92734908 0.92734908 0.85469816 1.0000\n B B11 1.0 0.58645571 0.08645571000000005 0.17291142 1.0000\n B B12 1.0 0.18666799 0.6866679900000002 0.37333597 1.0000\n B B13 1.0 0.78688585 0.28688585000000005 0.5737707 1.0000\n B B14 1.0 0.38708306 0.8870830600000001 0.77416712 1.0000\n B B15 1.0 0.98715258 0.48715258 0.97430515 1.0000\n B B16 1.0 0.01284742 0.51284742 0.02569485 1.0000\n B B17 1.0 0.61291694 0.11291694 0.22583288 1.0000\n B B18 1.0 0.21311415 0.7131141500000002 0.4262293 1.0000\n B B19 1.0 0.81333201 0.31333201 0.62666403 1.0000\n B B20 1.0 0.41354429 0.9135442900000003 0.82708858 1.0000\n Mo Mo1 1.0 0.03645627 0.03645627 0.07291153 1.0000\n Mo Mo2 1.0 0.63686808 0.63686808 0.27373717 1.0000\n Mo Mo3 1.0 0.2371087 0.2371087000000001 0.47421641000000003 1.0000\n Mo Mo4 1.0 0.8373080600000001 0.8373080600000002 0.67461611 1.0000\n Mo Mo5 1.0 0.43742868 0.43742868 0.87485735 1.0000\n Mo Mo6 1.0 0.56257132 0.5625713200000001 0.12514265 1.0000\n Mo Mo7 1.0 0.16269194 0.16269194 0.32538389 1.0000\n Mo Mo8 1.0 0.7628913000000002 0.7628913000000004 0.52578359 1.0000\n Mo Mo9 1.0 0.36313192 0.36313192 0.72626283 1.0000\n Mo Mo10 1.0 0.96354373 0.96354373 0.92708847 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4B20Mo11Kr\n_chemical_formula_sum \"Nb4 B20 Mo11 Kr1\"\n_cell_length_a 3.10222374\n_cell_length_b 3.20556237\n_cell_length_c 35.07391058\n_cell_angle_alpha 92.61917236\n_cell_angle_beta 92.53468053\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.09967838 0.5996783800000003 0.19935677 1.0000\n Nb Nb2 1.0 0.69989882 0.19989882 0.39979863 1.0000\n Nb Nb3 1.0 0.30010118 0.8001011800000001 0.60020137 1.0000\n Nb Nb4 1.0 0.90032162 0.4003216200000001 0.80064323 1.0000\n B B1 1.0 0.07265092 0.07265092 0.14530184 1.0000\n B B2 1.0 0.67292792 0.67292792 0.34585585 1.0000\n B B3 1.0 0.27316197 0.27316197000000003 0.54632394 1.0000\n B B4 1.0 0.8733571 0.8733571000000003 0.74671319 1.0000\n B B5 1.0 0.4732005200000001 0.4732005200000001 0.9464020500000001 1.0000\n B B6 1.0 0.52679948 0.52679948 0.05359795 1.0000\n B B7 1.0 0.1266429 0.1266429 0.25328681 1.0000\n B B8 1.0 0.72683803 0.72683803 0.45367706 1.0000\n B B9 1.0 0.32707208 0.3270720800000001 0.65414415 1.0000\n B B10 1.0 0.92734908 0.92734908 0.85469816 1.0000\n B B11 1.0 0.58645571 0.08645571000000005 0.17291142 1.0000\n B B12 1.0 0.18666799 0.6866679900000002 0.37333597 1.0000\n B B13 1.0 0.78688585 0.28688585000000005 0.5737707 1.0000\n B B14 1.0 0.38708306 0.8870830600000001 0.77416712 1.0000\n B B15 1.0 0.98715258 0.48715258 0.97430515 1.0000\n B B16 1.0 0.01284742 0.51284742 0.02569485 1.0000\n B B17 1.0 0.61291694 0.11291694 0.22583288 1.0000\n B B18 1.0 0.21311415 0.7131141500000002 0.4262293 1.0000\n B B19 1.0 0.81333201 0.31333201 0.62666403 1.0000\n B B20 1.0 0.41354429 0.9135442900000003 0.82708858 1.0000\n Mo Mo1 1.0 0.03645627 0.03645627 0.07291153 1.0000\n Mo Mo2 1.0 0.63686808 0.63686808 0.27373717 1.0000\n Mo Mo3 1.0 0.2371087 0.2371087000000001 0.47421641000000003 1.0000\n Mo Mo4 1.0 0.8373080600000001 0.8373080600000002 0.67461611 1.0000\n Mo Mo5 1.0 0.43742868 0.43742868 0.87485735 1.0000\n Mo Mo6 1.0 0.56257132 0.5625713200000001 0.12514265 1.0000\n Mo Mo7 1.0 0.16269194 0.16269194 0.32538389 1.0000\n Mo Mo8 1.0 0.7628913000000002 0.7628913000000004 0.52578359 1.0000\n Mo Mo9 1.0 0.36313192 0.36313192 0.72626283 1.0000\n Mo Mo10 1.0 0.96354373 0.96354373 0.92708847 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.0 0.0 1.0000\n Kr Kr1 1.0 0.14585213199999997 0.14585213199999997 0.29170400947999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d3b0ad8-53bc-43af-945c-9296770238f5", "mp_id": "mp-1028096", "action_prompt": "Insert a Cr atom in the line between atoms at indices 4 and 3, and the inserted atom must be 0.97 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnSi\n_chemical_formula_sum \"Mg14 Mn1 Si1\"\n_cell_length_a 6.20733672\n_cell_length_b 6.20733624\n_cell_length_c 10.20989807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16758313999999996 0.83379107 0.125 1.0000\n Mg Mg2 1.0 0.1651272899999999 0.83256315 0.625 1.0000\n Mg Mg3 1.0 0.66620893 0.33241686 0.125 1.0000\n Mg Mg4 1.0 0.66743685 0.33487271 0.625 1.0000\n Mg Mg5 1.0 0.66620893 0.83379107 0.125 1.0000\n Mg Mg6 1.0 0.66743685 0.83256315 0.625 1.0000\n Mg Mg7 1.0 0.32961655 0.17038345 0.37410161 1.0000\n Mg Mg8 1.0 0.32961655 0.17038345 0.87589839 1.0000\n Mg Mg9 1.0 0.32961655 0.6592341 0.37410161 1.0000\n Mg Mg10 1.0 0.32961655 0.6592341 0.87589839 1.0000\n Mg Mg11 1.0 0.8407659 0.17038345 0.37410161 1.0000\n Mg Mg12 1.0 0.8407659 0.17038345 0.87589839 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3732779 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8767221 1.0000\n Mn Mn1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Si Si1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnSiCr\n_chemical_formula_sum \"Mg14 Mn1 Si1 Cr1\"\n_cell_length_a 6.20733672\n_cell_length_b 6.20733624\n_cell_length_c 10.20989807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16758313999999996 0.83379107 0.125 1.0000\n Mg Mg2 1.0 0.1651272899999999 0.83256315 0.625 1.0000\n Mg Mg3 1.0 0.66620893 0.33241686 0.125 1.0000\n Mg Mg4 1.0 0.66743685 0.33487271 0.625 1.0000\n Mg Mg5 1.0 0.66620893 0.83379107 0.125 1.0000\n Mg Mg6 1.0 0.66743685 0.83256315 0.625 1.0000\n Mg Mg7 1.0 0.32961655 0.17038345 0.37410161 1.0000\n Mg Mg8 1.0 0.32961655 0.17038345 0.87589839 1.0000\n Mg Mg9 1.0 0.32961655 0.6592341 0.37410161 1.0000\n Mg Mg10 1.0 0.32961655 0.6592341 0.87589839 1.0000\n Mg Mg11 1.0 0.8407659 0.17038345 0.37410161 1.0000\n Mg Mg12 1.0 0.8407659 0.17038345 0.87589839 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3732779 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8767221 1.0000\n Mn Mn1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Si Si1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n Cr Cr1 1.0 0.66640908096 0.75246737732 0.2065 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "360cd391-1832-4253-b2ad-450878388cea", "mp_id": "mp-27041", "action_prompt": "Insert a Eu atom in the line between atoms at indices 7 and 4, and the inserted atom must be 0.75 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Cr2P2O8\n_chemical_formula_sum \"Li2 Cr2 P2 O8\"\n_cell_length_a 7.39277275\n_cell_length_b 6.28365082\n_cell_length_c 5.58373517\n_cell_angle_alpha 76.81230335\n_cell_angle_beta 55.84855332\n_cell_angle_gamma 47.33914332999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.935473 0.5645269999999999 0.9354729999999998 1.0000\n Li Li2 1.0 0.6854729999999998 0.31452700000000006 0.685473 1.0000\n Cr Cr1 1.0 0.027067000000000077 0.972933 0.02706699999999999 1.0000\n Cr Cr2 1.0 0.2770669999999999 0.222933 0.277067 1.0000\n P P1 1.0 0.6326169999999999 0.867383 0.632617 1.0000\n P P2 1.0 0.38261700000000004 0.6173829999999999 0.3826169999999998 1.0000\n O O1 1.0 0.352382 0.487617 0.21642699999999992 1.0000\n O O2 1.0 0.21642700000000004 0.9435740000000001 0.35238199999999986 1.0000\n O O3 1.0 0.306426 0.033573 0.762383 1.0000\n O O4 1.0 0.7623829999999998 0.897618 0.306426 1.0000\n O O5 1.0 0.24050000000000027 0.615514 0.7205759999999997 1.0000\n O O6 1.0 0.82659 0.529424 0.634486 1.0000\n O O7 1.0 0.634486 0.009499999999999977 0.8265899999999999 1.0000\n O O8 1.0 0.7205759999999999 0.42341 0.2405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Cr2P2O8Eu\n_chemical_formula_sum \"Li2 Cr2 P2 O8 Eu1\"\n_cell_length_a 7.39277275\n_cell_length_b 6.28365082\n_cell_length_c 5.58373517\n_cell_angle_alpha 76.81230335\n_cell_angle_beta 55.84855332\n_cell_angle_gamma 47.33914332999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.935473 0.5645269999999999 0.9354729999999998 1.0000\n Li Li2 1.0 0.6854729999999998 0.31452700000000006 0.685473 1.0000\n Cr Cr1 1.0 0.027067000000000077 0.972933 0.02706699999999999 1.0000\n Cr Cr2 1.0 0.2770669999999999 0.222933 0.277067 1.0000\n P P1 1.0 0.6326169999999999 0.867383 0.632617 1.0000\n P P2 1.0 0.38261700000000004 0.6173829999999999 0.3826169999999998 1.0000\n O O1 1.0 0.352382 0.487617 0.21642699999999992 1.0000\n O O2 1.0 0.21642700000000004 0.9435740000000001 0.35238199999999986 1.0000\n O O3 1.0 0.306426 0.033573 0.762383 1.0000\n O O4 1.0 0.7623829999999998 0.897618 0.306426 1.0000\n O O5 1.0 0.24050000000000027 0.615514 0.7205759999999997 1.0000\n O O6 1.0 0.82659 0.529424 0.634486 1.0000\n O O7 1.0 0.634486 0.009499999999999977 0.8265899999999999 1.0000\n O O8 1.0 0.7205759999999999 0.42341 0.2405 1.0000\n Eu Eu1 1.0 0.2963354800000001 0.9289453280000001 0.40618711999999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4733947-77df-447c-8afa-f842d317a7b3", "mp_id": "mp-753731", "action_prompt": "Insert a Ba atom in the line between atoms at indices 3 and 12, and the inserted atom must be 3.97 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Ca2I12\n_chemical_formula_sum \"Ba4 Ca2 I12\"\n_cell_length_a 7.898283\n_cell_length_b 7.898283\n_cell_length_c 15.327723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.334321 1.0000\n Ba Ba2 1.0 0.0 0.0 0.665679 1.0000\n Ba Ba3 1.0 0.5 0.5 0.1656789999999999 1.0000\n Ba Ba4 1.0 0.5 0.5 0.834321 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.5 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.188712 0.811288 0.15455599999999992 1.0000\n I I2 1.0 0.188712 0.811288 0.845444 1.0000\n I I3 1.0 0.21327600000000008 0.7867240000000003 0.49999999999999994 1.0000\n I I4 1.0 0.28672400000000003 0.28672400000000003 0.0 1.0000\n I I5 1.0 0.3112880000000002 0.3112880000000002 0.3454439999999998 1.0000\n I I6 1.0 0.3112880000000002 0.3112880000000002 0.654556 1.0000\n I I7 1.0 0.688712 0.688712 0.3454439999999998 1.0000\n I I8 1.0 0.688712 0.688712 0.654556 1.0000\n I I9 1.0 0.7132760000000004 0.7132760000000004 0.0 1.0000\n I I10 1.0 0.7867240000000003 0.21327600000000008 0.49999999999999994 1.0000\n I I11 1.0 0.811288 0.188712 0.15455599999999992 1.0000\n I I12 1.0 0.811288 0.188712 0.845444 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca2I12Ba\n_chemical_formula_sum \"Ba5 Ca2 I12\"\n_cell_length_a 7.898283\n_cell_length_b 7.898283\n_cell_length_c 15.327723\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.334321 1.0000\n Ba Ba2 1.0 0.0 0.0 0.665679 1.0000\n Ba Ba3 1.0 0.5 0.5 0.1656789999999999 1.0000\n Ba Ba4 1.0 0.5 0.5 0.834321 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.5 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.188712 0.811288 0.15455599999999992 1.0000\n I I2 1.0 0.188712 0.811288 0.845444 1.0000\n I I3 1.0 0.21327600000000008 0.7867240000000003 0.49999999999999994 1.0000\n I I4 1.0 0.28672400000000003 0.28672400000000003 0.0 1.0000\n I I5 1.0 0.3112880000000002 0.3112880000000002 0.3454439999999998 1.0000\n I I6 1.0 0.3112880000000002 0.3112880000000002 0.654556 1.0000\n I I7 1.0 0.688712 0.688712 0.3454439999999998 1.0000\n I I8 1.0 0.688712 0.688712 0.654556 1.0000\n I I9 1.0 0.7132760000000004 0.7132760000000004 0.0 1.0000\n I I10 1.0 0.7867240000000003 0.21327600000000008 0.49999999999999994 1.0000\n I I11 1.0 0.811288 0.188712 0.15455599999999992 1.0000\n I I12 1.0 0.811288 0.188712 0.845444 1.0000\n Ba Ba5 1.0 0.59624312 0.59624312 0.5849937299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9727d1d6-8841-4bb9-8cd5-a7e7b846dd3b", "mp_id": "mp-17728", "action_prompt": "Insert a Fe atom in the line between atoms at indices 7 and 15, and the inserted atom must be 0.74 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta12Ge4\n_chemical_formula_sum \"Ta12 Ge4\"\n_cell_length_a 5.16276376\n_cell_length_b 7.76695316\n_cell_length_c 7.766400059999999\n_cell_angle_alpha 83.6458981\n_cell_angle_beta 70.5954467\n_cell_angle_gamma 70.59385505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.34566076999999956 0.6592926 0.62922194 1.0000\n Ta Ta2 1.0 0.024967660000000155 0.6291140999999997 0.34064769 1.0000\n Ta Ta3 1.0 0.9947165599999999 0.3707534 0.6593534 1.0000\n Ta Ta4 1.0 0.6346616400000001 0.34049634999999984 0.37090256 1.0000\n Ta Ta5 1.0 0.94894242 0.02589338999999999 0.59577625 1.0000\n Ta Ta6 1.0 0.45503142999999996 0.5958602 0.97412783 1.0000\n Ta Ta7 1.0 0.025117220000000003 0.40444414 0.02595389 1.0000\n Ta Ta8 1.0 0.5706927100000002 0.9740413099999997 0.40425958 1.0000\n Ta Ta9 1.0 0.14546667000000013 0.9853505999999996 0.18257023 1.0000\n Ta Ta10 1.0 0.67205879 0.18272697999999996 0.01454288 1.0000\n Ta Ta11 1.0 0.8690127200000001 0.8175765999999997 0.98537596 1.0000\n Ta Ta12 1.0 0.31359357999999987 0.014633779999999996 0.81737063 1.0000\n Ge Ge1 1.0 0.19610179999999997 0.2636153399999999 0.31774769 1.0000\n Ge Ge2 1.0 0.4862097100000001 0.31778518999999983 0.73633924 1.0000\n Ge Ge3 1.0 0.5405479600000002 0.68213557 0.26363837 1.0000\n Ge Ge4 1.0 0.77721634 0.73627945 0.68216987 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta12Ge4Fe\n_chemical_formula_sum \"Ta12 Ge4 Fe1\"\n_cell_length_a 5.16276376\n_cell_length_b 7.76695316\n_cell_length_c 7.766400059999999\n_cell_angle_alpha 83.6458981\n_cell_angle_beta 70.5954467\n_cell_angle_gamma 70.59385505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.34566076999999956 0.6592926 0.62922194 1.0000\n Ta Ta2 1.0 0.024967660000000155 0.6291140999999997 0.34064769 1.0000\n Ta Ta3 1.0 0.9947165599999999 0.3707534 0.6593534 1.0000\n Ta Ta4 1.0 0.6346616400000001 0.34049634999999984 0.37090256 1.0000\n Ta Ta5 1.0 0.94894242 0.02589338999999999 0.59577625 1.0000\n Ta Ta6 1.0 0.45503142999999996 0.5958602 0.97412783 1.0000\n Ta Ta7 1.0 0.025117220000000003 0.40444414 0.02595389 1.0000\n Ta Ta8 1.0 0.5706927100000002 0.9740413099999997 0.40425958 1.0000\n Ta Ta9 1.0 0.14546667000000013 0.9853505999999996 0.18257023 1.0000\n Ta Ta10 1.0 0.67205879 0.18272697999999996 0.01454288 1.0000\n Ta Ta11 1.0 0.8690127200000001 0.8175765999999997 0.98537596 1.0000\n Ta Ta12 1.0 0.31359357999999987 0.014633779999999996 0.81737063 1.0000\n Ge Ge1 1.0 0.19610179999999997 0.2636153399999999 0.31774769 1.0000\n Ge Ge2 1.0 0.4862097100000001 0.31778518999999983 0.73633924 1.0000\n Ge Ge3 1.0 0.5405479600000002 0.68213557 0.26363837 1.0000\n Ge Ge4 1.0 0.77721634 0.73627945 0.68216987 1.0000\n Fe Fe1 1.0 0.6231497120200001 0.9136497975599998 0.47484879366 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "935c2041-ea53-4bb1-a050-c23b25285ffa", "mp_id": "mp-753829", "action_prompt": "Insert a Zr atom in the line between atoms at indices 2 and 4, and the inserted atom must be 0.40 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4O6\n_chemical_formula_sum \"Cr4 O6\"\n_cell_length_a 5.05742377\n_cell_length_b 5.52757376\n_cell_length_c 5.05742872\n_cell_angle_alpha 117.22418826999998\n_cell_angle_beta 60.000020160000005\n_cell_angle_gamma 117.22412718999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.31251287 0.9375396000000001 0.31251287 1.0000\n Cr Cr3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.6874871300000001 0.062460400000000034 0.68748713 1.0000\n O O1 1.0 0.28504538 0.78096961 0.60959533 1.0000\n O O2 1.0 0.39040367000000004 0.21903139 0.11367309 1.0000\n O O3 1.0 0.11367309000000002 0.21903139 0.71495562 1.0000\n O O4 1.0 0.88632691 0.78096861 0.28504438 1.0000\n O O5 1.0 0.60959633 0.78096861 0.88632691 1.0000\n O O6 1.0 0.71495462 0.21903039 0.39040467 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4O6Zr\n_chemical_formula_sum \"Cr4 O6 Zr1\"\n_cell_length_a 5.05742377\n_cell_length_b 5.52757376\n_cell_length_c 5.05742872\n_cell_angle_alpha 117.22418826999998\n_cell_angle_beta 60.000020160000005\n_cell_angle_gamma 117.22412718999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.31251287 0.9375396000000001 0.31251287 1.0000\n Cr Cr3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.6874871300000001 0.062460400000000034 0.68748713 1.0000\n O O1 1.0 0.28504538 0.78096961 0.60959533 1.0000\n O O2 1.0 0.39040367000000004 0.21903139 0.11367309 1.0000\n O O3 1.0 0.11367309000000002 0.21903139 0.71495562 1.0000\n O O4 1.0 0.88632691 0.78096861 0.28504438 1.0000\n O O5 1.0 0.60959633 0.78096861 0.88632691 1.0000\n O O6 1.0 0.71495462 0.21903039 0.39040467 1.0000\n Zr Zr1 1.0 0.457009076 0.556193922 0.5219190659999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4e5fe3a-17b7-4ad1-aa90-84341a3a4dea", "mp_id": "mp-615141", "action_prompt": "Insert a Ce atom in the line between atoms at indices 13 and 11, and the inserted atom must be 1.10 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb2Cl4O8\n_chemical_formula_sum \"Pb2 Cl4 O8\"\n_cell_length_a 7.15446275\n_cell_length_b 7.1544627499999995\n_cell_length_c 6.113388\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.35804315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.8252700000000001 0.17472999999999997 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.32527 0.67473 0.0 1.0000\n Cl Cl3 1.0 0.67473 0.32527 0.0 1.0000\n Cl Cl4 1.0 0.17473 0.82527 0.49999999999999994 1.0000\n O O1 1.0 0.258962 0.047562 0.651223 1.0000\n O O2 1.0 0.952438 0.741038 0.3487770000000001 1.0000\n O O3 1.0 0.7589620000000001 0.547562 0.848777 1.0000\n O O4 1.0 0.24103799999999997 0.4524379999999999 0.848777 1.0000\n O O5 1.0 0.5475619999999999 0.7589619999999998 0.151223 1.0000\n O O6 1.0 0.047562 0.258962 0.3487770000000001 1.0000\n O O7 1.0 0.741038 0.952438 0.651223 1.0000\n O O8 1.0 0.4524380000000001 0.24103799999999995 0.151223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb2Cl4O8Ce\n_chemical_formula_sum \"Pb2 Cl4 O8 Ce1\"\n_cell_length_a 7.15446275\n_cell_length_b 7.1544627499999995\n_cell_length_c 6.113388\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.35804315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.8252700000000001 0.17472999999999997 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.32527 0.67473 0.0 1.0000\n Cl Cl3 1.0 0.67473 0.32527 0.0 1.0000\n Cl Cl4 1.0 0.17473 0.82527 0.49999999999999994 1.0000\n O O1 1.0 0.258962 0.047562 0.651223 1.0000\n O O2 1.0 0.952438 0.741038 0.3487770000000001 1.0000\n O O3 1.0 0.7589620000000001 0.547562 0.848777 1.0000\n O O4 1.0 0.24103799999999997 0.4524379999999999 0.848777 1.0000\n O O5 1.0 0.5475619999999999 0.7589619999999998 0.151223 1.0000\n O O6 1.0 0.047562 0.258962 0.3487770000000001 1.0000\n O O7 1.0 0.741038 0.952438 0.651223 1.0000\n O O8 1.0 0.4524380000000001 0.24103799999999995 0.151223 1.0000\n Ce Ce1 1.0 0.31437528400000003 0.247150084 0.21858891400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc3527fc-05dd-48ff-a391-8769d52ddffd", "mp_id": "mp-559248", "action_prompt": "Insert a Ho atom in the line between atoms at indices 64 and 56, and the inserted atom must be 2.36 angstrom from atom at 64 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4H40N8O8F16\n_chemical_formula_sum \"V4 H40 N8 O8 F16\"\n_cell_length_a 9.807839\n_cell_length_b 7.079551\n_cell_length_c 10.31354053\n_cell_angle_alpha 78.36193377\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.046034 0.22990800000000003 0.750196 1.0000\n V V2 1.0 0.453966 0.22990800000000003 0.250196 1.0000\n V V3 1.0 0.5460340000000001 0.770092 0.749804 1.0000\n V V4 1.0 0.953966 0.770092 0.249804 1.0000\n H H1 1.0 0.5645 0.894546 0.157189 1.0000\n H H2 1.0 0.858208 0.376515 0.947647 1.0000\n H H3 1.0 0.9355000000000001 0.8945459999999998 0.657189 1.0000\n H H4 1.0 0.641792 0.37651500000000016 0.447647 1.0000\n H H5 1.0 0.466671 0.22053999999999999 0.967239 1.0000\n H H6 1.0 0.22549400000000003 0.662024 0.44373599999999996 1.0000\n H H7 1.0 0.41899000000000003 0.349368 0.815043 1.0000\n H H8 1.0 0.033329 0.22054000000000015 0.46723899999999996 1.0000\n H H9 1.0 0.533329 0.7794600000000003 0.032761 1.0000\n H H10 1.0 0.4355 0.10545399999999996 0.8428110000000001 1.0000\n H H11 1.0 0.358208 0.623485 0.552353 1.0000\n H H12 1.0 0.872236 0.952608 0.936192 1.0000\n H H13 1.0 0.0645 0.10545400000000002 0.342811 1.0000\n H H14 1.0 0.35032200000000013 0.49885799999999997 0.430288 1.0000\n H H15 1.0 0.9189900000000001 0.6506320000000004 0.684957 1.0000\n H H16 1.0 0.6959170000000001 0.793472 0.089518 1.0000\n H H17 1.0 0.725494 0.337976 0.05626400000000001 1.0000\n H H18 1.0 0.195917 0.20652800000000007 0.41048200000000007 1.0000\n H H19 1.0 0.878781 0.258197 0.108597 1.0000\n H H20 1.0 0.08101 0.349368 0.315043 1.0000\n H H21 1.0 0.127764 0.047392 0.063808 1.0000\n H H22 1.0 0.966671 0.7794600000000003 0.532761 1.0000\n H H23 1.0 0.7751930000000002 0.053336999999999975 0.818251 1.0000\n H H24 1.0 0.274506 0.662024 0.943736 1.0000\n H H25 1.0 0.8503220000000002 0.501142 0.069712 1.0000\n H H26 1.0 0.378781 0.741803 0.391403 1.0000\n H H27 1.0 0.649678 0.5011420000000002 0.569712 1.0000\n H H28 1.0 0.774506 0.33797600000000005 0.556264 1.0000\n H H29 1.0 0.58101 0.6506320000000003 0.184957 1.0000\n H H30 1.0 0.37223600000000007 0.04739200000000001 0.563808 1.0000\n H H31 1.0 0.621219 0.258197 0.608597 1.0000\n H H32 1.0 0.804083 0.793472 0.589518 1.0000\n H H33 1.0 0.304083 0.20652800000000004 0.9104819999999999 1.0000\n H H34 1.0 0.12121900000000002 0.741803 0.891403 1.0000\n H H35 1.0 0.224807 0.9466630000000001 0.181749 1.0000\n H H36 1.0 0.627764 0.9526080000000002 0.4361920000000001 1.0000\n H H37 1.0 0.275193 0.9466630000000003 0.681749 1.0000\n H H38 1.0 0.724807 0.05333700000000002 0.318251 1.0000\n H H39 1.0 0.141792 0.623485 0.052353 1.0000\n H H40 1.0 0.149678 0.498858 0.9302880000000001 1.0000\n N N1 1.0 0.09386600000000002 0.21976899999999996 0.384177 1.0000\n N N2 1.0 0.170933 0.630505 0.954415 1.0000\n N N3 1.0 0.329067 0.6305050000000001 0.45441499999999996 1.0000\n N N4 1.0 0.670933 0.369495 0.545585 1.0000\n N N5 1.0 0.593866 0.780231 0.11582299999999998 1.0000\n N N6 1.0 0.906134 0.780231 0.615823 1.0000\n N N7 1.0 0.406134 0.21976899999999996 0.884177 1.0000\n N N8 1.0 0.829067 0.369495 0.045585 1.0000\n O O1 1.0 0.36352 0.934547 0.63784 1.0000\n O O2 1.0 0.669364 0.6525979999999999 0.839008 1.0000\n O O3 1.0 0.63648 0.06545300000000001 0.36216 1.0000\n O O4 1.0 0.8306360000000002 0.652598 0.339008 1.0000\n O O5 1.0 0.86352 0.06545300000000001 0.8621600000000001 1.0000\n O O6 1.0 0.16936400000000001 0.347402 0.660992 1.0000\n O O7 1.0 0.330636 0.347402 0.160992 1.0000\n O O8 1.0 0.13648 0.934547 0.13784 1.0000\n F F1 1.0 0.9356380000000002 0.4443039999999999 0.786323 1.0000\n F F2 1.0 0.06436200000000002 0.555696 0.213677 1.0000\n F F3 1.0 0.887221 0.03691499999999999 0.24245800000000003 1.0000\n F F4 1.0 0.9258150000000003 0.20403799999999997 0.600181 1.0000\n F F5 1.0 0.8774890000000002 0.776273 0.070023 1.0000\n F F6 1.0 0.122511 0.223727 0.929977 1.0000\n F F7 1.0 0.574185 0.204038 0.10018099999999999 1.0000\n F F8 1.0 0.074185 0.795962 0.399819 1.0000\n F F9 1.0 0.622511 0.7762730000000007 0.570023 1.0000\n F F10 1.0 0.387221 0.963085 0.257542 1.0000\n F F11 1.0 0.11277900000000002 0.963085 0.757542 1.0000\n F F12 1.0 0.435638 0.555696 0.713677 1.0000\n F F13 1.0 0.3774890000000001 0.22372700000000018 0.429977 1.0000\n F F14 1.0 0.612779 0.036915 0.742458 1.0000\n F F15 1.0 0.425815 0.7959620000000001 0.8998189999999999 1.0000\n F F16 1.0 0.564362 0.44430400000000003 0.286323 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4H40N8O8F16Ho\n_chemical_formula_sum \"V4 H40 N8 O8 F16 Ho1\"\n_cell_length_a 9.807839\n_cell_length_b 7.079551\n_cell_length_c 10.31354053\n_cell_angle_alpha 78.36193377\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.046034 0.22990800000000003 0.750196 1.0000\n V V2 1.0 0.453966 0.22990800000000003 0.250196 1.0000\n V V3 1.0 0.5460340000000001 0.770092 0.749804 1.0000\n V V4 1.0 0.953966 0.770092 0.249804 1.0000\n H H1 1.0 0.5645 0.894546 0.157189 1.0000\n H H2 1.0 0.858208 0.376515 0.947647 1.0000\n H H3 1.0 0.9355000000000001 0.8945459999999998 0.657189 1.0000\n H H4 1.0 0.641792 0.37651500000000016 0.447647 1.0000\n H H5 1.0 0.466671 0.22053999999999999 0.967239 1.0000\n H H6 1.0 0.22549400000000003 0.662024 0.44373599999999996 1.0000\n H H7 1.0 0.41899000000000003 0.349368 0.815043 1.0000\n H H8 1.0 0.033329 0.22054000000000015 0.46723899999999996 1.0000\n H H9 1.0 0.533329 0.7794600000000003 0.032761 1.0000\n H H10 1.0 0.4355 0.10545399999999996 0.8428110000000001 1.0000\n H H11 1.0 0.358208 0.623485 0.552353 1.0000\n H H12 1.0 0.872236 0.952608 0.936192 1.0000\n H H13 1.0 0.0645 0.10545400000000002 0.342811 1.0000\n H H14 1.0 0.35032200000000013 0.49885799999999997 0.430288 1.0000\n H H15 1.0 0.9189900000000001 0.6506320000000004 0.684957 1.0000\n H H16 1.0 0.6959170000000001 0.793472 0.089518 1.0000\n H H17 1.0 0.725494 0.337976 0.05626400000000001 1.0000\n H H18 1.0 0.195917 0.20652800000000007 0.41048200000000007 1.0000\n H H19 1.0 0.878781 0.258197 0.108597 1.0000\n H H20 1.0 0.08101 0.349368 0.315043 1.0000\n H H21 1.0 0.127764 0.047392 0.063808 1.0000\n H H22 1.0 0.966671 0.7794600000000003 0.532761 1.0000\n H H23 1.0 0.7751930000000002 0.053336999999999975 0.818251 1.0000\n H H24 1.0 0.274506 0.662024 0.943736 1.0000\n H H25 1.0 0.8503220000000002 0.501142 0.069712 1.0000\n H H26 1.0 0.378781 0.741803 0.391403 1.0000\n H H27 1.0 0.649678 0.5011420000000002 0.569712 1.0000\n H H28 1.0 0.774506 0.33797600000000005 0.556264 1.0000\n H H29 1.0 0.58101 0.6506320000000003 0.184957 1.0000\n H H30 1.0 0.37223600000000007 0.04739200000000001 0.563808 1.0000\n H H31 1.0 0.621219 0.258197 0.608597 1.0000\n H H32 1.0 0.804083 0.793472 0.589518 1.0000\n H H33 1.0 0.304083 0.20652800000000004 0.9104819999999999 1.0000\n H H34 1.0 0.12121900000000002 0.741803 0.891403 1.0000\n H H35 1.0 0.224807 0.9466630000000001 0.181749 1.0000\n H H36 1.0 0.627764 0.9526080000000002 0.4361920000000001 1.0000\n H H37 1.0 0.275193 0.9466630000000003 0.681749 1.0000\n H H38 1.0 0.724807 0.05333700000000002 0.318251 1.0000\n H H39 1.0 0.141792 0.623485 0.052353 1.0000\n H H40 1.0 0.149678 0.498858 0.9302880000000001 1.0000\n N N1 1.0 0.09386600000000002 0.21976899999999996 0.384177 1.0000\n N N2 1.0 0.170933 0.630505 0.954415 1.0000\n N N3 1.0 0.329067 0.6305050000000001 0.45441499999999996 1.0000\n N N4 1.0 0.670933 0.369495 0.545585 1.0000\n N N5 1.0 0.593866 0.780231 0.11582299999999998 1.0000\n N N6 1.0 0.906134 0.780231 0.615823 1.0000\n N N7 1.0 0.406134 0.21976899999999996 0.884177 1.0000\n N N8 1.0 0.829067 0.369495 0.045585 1.0000\n O O1 1.0 0.36352 0.934547 0.63784 1.0000\n O O2 1.0 0.669364 0.6525979999999999 0.839008 1.0000\n O O3 1.0 0.63648 0.06545300000000001 0.36216 1.0000\n O O4 1.0 0.8306360000000002 0.652598 0.339008 1.0000\n O O5 1.0 0.86352 0.06545300000000001 0.8621600000000001 1.0000\n O O6 1.0 0.16936400000000001 0.347402 0.660992 1.0000\n O O7 1.0 0.330636 0.347402 0.160992 1.0000\n O O8 1.0 0.13648 0.934547 0.13784 1.0000\n F F1 1.0 0.9356380000000002 0.4443039999999999 0.786323 1.0000\n F F2 1.0 0.06436200000000002 0.555696 0.213677 1.0000\n F F3 1.0 0.887221 0.03691499999999999 0.24245800000000003 1.0000\n F F4 1.0 0.9258150000000003 0.20403799999999997 0.600181 1.0000\n F F5 1.0 0.8774890000000002 0.776273 0.070023 1.0000\n F F6 1.0 0.122511 0.223727 0.929977 1.0000\n F F7 1.0 0.574185 0.204038 0.10018099999999999 1.0000\n F F8 1.0 0.074185 0.795962 0.399819 1.0000\n F F9 1.0 0.622511 0.7762730000000007 0.570023 1.0000\n F F10 1.0 0.387221 0.963085 0.257542 1.0000\n F F11 1.0 0.11277900000000002 0.963085 0.757542 1.0000\n F F12 1.0 0.435638 0.555696 0.713677 1.0000\n F F13 1.0 0.3774890000000001 0.22372700000000018 0.429977 1.0000\n F F14 1.0 0.612779 0.036915 0.742458 1.0000\n F F15 1.0 0.425815 0.7959620000000001 0.8998189999999999 1.0000\n F F16 1.0 0.564362 0.44430400000000003 0.286323 1.0000\n Ho Ho1 1.0 0.8736894320000002 0.5829299600000001 0.285484264 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34c5ef64-806f-418a-bd30-213dda468973", "mp_id": "mp-1221196", "action_prompt": "Insert a Pr atom in the line between atoms at indices 9 and 1, and the inserted atom must be 0.78 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4EuSi2Te6\n_chemical_formula_sum \"Na4 Eu1 Si2 Te6\"\n_cell_length_a 7.72061593\n_cell_length_b 7.72061593\n_cell_length_c 8.51669282\n_cell_angle_alpha 81.26596297\n_cell_angle_beta 81.26596297\n_cell_angle_gamma 119.89827411\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.668035 0.331965 0.0 1.0000\n Na Na2 1.0 0.331815 0.668185 0.0 1.0000\n Na Na3 1.0 0.00011200000000003175 0.999888 0.0 1.0000\n Na Na4 1.0 0.833497 0.166503 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.16650000000000006 0.8335 0.4999999999999999 1.0000\n Si Si1 1.0 0.5475299999999999 0.5474439999999998 0.35428600000000016 1.0000\n Si Si2 1.0 0.452556 0.45247 0.645714 1.0000\n Te Te1 1.0 0.267535 0.266951 0.258336 1.0000\n Te Te2 1.0 0.733049 0.732465 0.741664 1.0000\n Te Te3 1.0 0.893797 0.581088 0.256478 1.0000\n Te Te4 1.0 0.5796600000000001 0.8929990000000001 0.256161 1.0000\n Te Te5 1.0 0.10700100000000001 0.42033999999999994 0.743839 1.0000\n Te Te6 1.0 0.41891200000000006 0.106203 0.743522 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4EuSi2Te6Pr\n_chemical_formula_sum \"Na4 Eu1 Si2 Te6 Pr1\"\n_cell_length_a 7.72061593\n_cell_length_b 7.72061593\n_cell_length_c 8.51669282\n_cell_angle_alpha 81.26596297\n_cell_angle_beta 81.26596297\n_cell_angle_gamma 119.89827411\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.668035 0.331965 0.0 1.0000\n Na Na2 1.0 0.331815 0.668185 0.0 1.0000\n Na Na3 1.0 0.00011200000000003175 0.999888 0.0 1.0000\n Na Na4 1.0 0.833497 0.166503 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.16650000000000006 0.8335 0.4999999999999999 1.0000\n Si Si1 1.0 0.5475299999999999 0.5474439999999998 0.35428600000000016 1.0000\n Si Si2 1.0 0.452556 0.45247 0.645714 1.0000\n Te Te1 1.0 0.267535 0.266951 0.258336 1.0000\n Te Te2 1.0 0.733049 0.732465 0.741664 1.0000\n Te Te3 1.0 0.893797 0.581088 0.256478 1.0000\n Te Te4 1.0 0.5796600000000001 0.8929990000000001 0.256161 1.0000\n Te Te5 1.0 0.10700100000000001 0.42033999999999994 0.743839 1.0000\n Te Te6 1.0 0.41891200000000006 0.106203 0.743522 1.0000\n Pr Pr1 1.0 0.8134335740000002 0.5935428710000001 0.21980164599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1cc4791-5e08-480b-ba2d-646d2f4a1ec0", "mp_id": "mp-1032871", "action_prompt": "Insert a Xe atom in the line between atoms at indices 15 and 4, and the inserted atom must be 1.84 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfMg6AlO8\n_chemical_formula_sum \"Hf1 Mg6 Al1 O8\"\n_cell_length_a 8.96578721\n_cell_length_b 4.34838229\n_cell_length_c 4.34838229\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26301684 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73698316 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26301684 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73698316 0.4999999999999999 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27107322999999994 0.0 0.0 1.0000\n O O2 1.0 0.72892677 0.0 0.0 1.0000\n O O3 1.0 0.25647242 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74352758 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfMg6AlO8Xe\n_chemical_formula_sum \"Hf1 Mg6 Al1 O8 Xe1\"\n_cell_length_a 8.96578721\n_cell_length_b 4.34838229\n_cell_length_c 4.34838229\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26301684 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73698316 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26301684 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73698316 0.4999999999999999 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27107322999999994 0.0 0.0 1.0000\n O O2 1.0 0.72892677 0.0 0.0 1.0000\n O O3 1.0 0.25647242 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74352758 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Xe Xe1 1.0 0.6163587315599999 0.25449999999999995 0.24549999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ef70b1c-761a-4fa7-a0a3-e8a8b88fae66", "mp_id": "mp-1225071", "action_prompt": "Insert a K atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.99 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural ErAl6Cu6\n_chemical_formula_sum \"Er1 Al6 Cu6\"\n_cell_length_a 4.97331248\n_cell_length_b 6.563630650000001\n_cell_length_c 6.5636306499999995\n_cell_angle_alpha 99.08310517\n_cell_angle_beta 112.26270552\n_cell_angle_gamma 67.73729448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.6512964599999997 0.34870354 0.65129646 1.0000\n Al Al2 1.0 0.3487035399999999 0.65129646 0.34870354 1.0000\n Al Al3 1.0 2.2323612865467013e-17 0.3456528099999999 0.34565281 1.0000\n Al Al4 1.0 0.0 0.65434719 0.65434719 1.0000\n Al Al5 1.0 0.70107726 0.79892274 0.20107725999999998 1.0000\n Al Al6 1.0 0.29892273999999996 0.20107725999999998 0.7989227399999999 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu5 1.0 0.4999999999999997 0.7708508 0.7708508 1.0000\n Cu Cu6 1.0 0.4999999999999999 0.22914919999999997 0.22914919999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural ErAl6Cu6K\n_chemical_formula_sum \"Er1 Al6 Cu6 K1\"\n_cell_length_a 4.97331248\n_cell_length_b 6.563630650000001\n_cell_length_c 6.5636306499999995\n_cell_angle_alpha 99.08310517\n_cell_angle_beta 112.26270552\n_cell_angle_gamma 67.73729448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.6512964599999997 0.34870354 0.65129646 1.0000\n Al Al2 1.0 0.3487035399999999 0.65129646 0.34870354 1.0000\n Al Al3 1.0 2.2323612865467013e-17 0.3456528099999999 0.34565281 1.0000\n Al Al4 1.0 0.0 0.65434719 0.65434719 1.0000\n Al Al5 1.0 0.70107726 0.79892274 0.20107725999999998 1.0000\n Al Al6 1.0 0.29892273999999996 0.20107725999999998 0.7989227399999999 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cu Cu4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu5 1.0 0.4999999999999997 0.7708508 0.7708508 1.0000\n Cu Cu6 1.0 0.4999999999999999 0.22914919999999997 0.22914919999999997 1.0000\n K K1 1.0 0.6596553444400003 0.7373446555599998 0.15965534443999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31ebd1e0-215c-430e-b19e-d7aa74a14fdc", "mp_id": "mp-1644899", "action_prompt": "Insert a At atom in the line between atoms at indices 0 and 9, and the inserted atom must be 2.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4C8O24\n_chemical_formula_sum \"Li6 V4 C8 O24\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4C8O24At\n_chemical_formula_sum \"Li6 V4 C8 O24 At1\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n At At1 1.0 0.48176257 0.5046582999999999 0.7594224799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a92523e-6d73-4f8f-98f6-e19ef12542d4", "mp_id": "mp-1023480", "action_prompt": "Insert a Nb atom in the line between atoms at indices 5 and 11, and the inserted atom must be 1.63 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Al2Ni2\n_chemical_formula_sum \"Mg12 Al2 Ni2\"\n_cell_length_a 4.859032\n_cell_length_b 6.040872\n_cell_length_c 10.46779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.24999400000000002 0.4161500000000001 1.0000\n Mg Mg2 1.0 0.0 0.750006 0.4161500000000001 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.741938 0.087732 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258062 0.087732 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.331101 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999994 0.325686 1.0000\n Mg Mg7 1.0 0.0 0.749994 0.91615 1.0000\n Mg Mg8 1.0 0.0 0.250006 0.91615 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.24193800000000004 0.587732 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7580620000000002 0.587732 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.49999999999999994 0.831101 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.8256860000000001 1.0000\n Al Al1 1.0 0.0 0.0 0.16836 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.66836 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.167084 1.0000\n Ni Ni2 1.0 0.0 0.0 0.6670840000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Al2Ni2Nb\n_chemical_formula_sum \"Mg12 Al2 Ni2 Nb1\"\n_cell_length_a 4.859032\n_cell_length_b 6.040872\n_cell_length_c 10.46779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.24999400000000002 0.4161500000000001 1.0000\n Mg Mg2 1.0 0.0 0.750006 0.4161500000000001 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.741938 0.087732 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258062 0.087732 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.331101 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999994 0.325686 1.0000\n Mg Mg7 1.0 0.0 0.749994 0.91615 1.0000\n Mg Mg8 1.0 0.0 0.250006 0.91615 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.24193800000000004 0.587732 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7580620000000002 0.587732 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.49999999999999994 0.831101 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.8256860000000001 1.0000\n Al Al1 1.0 0.0 0.0 0.16836 1.0000\n Al Al2 1.0 0.0 0.49999999999999994 0.66836 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.167084 1.0000\n Ni Ni2 1.0 0.0 0.0 0.6670840000000001 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.365 0.46068600000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12655888-0320-437a-a0e8-d93bb9078698", "mp_id": "mp-778508", "action_prompt": "Insert a Mn atom in the line between atoms at indices 58 and 76, and the inserted atom must be 1.10 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O48\"\n_cell_length_a 9.831781\n_cell_length_b 9.87281945\n_cell_length_c 9.92081065\n_cell_angle_alpha 85.77918818999999\n_cell_angle_beta 87.70494136999999\n_cell_angle_gamma 87.57706077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04875899999999998 0.9833430000000001 0.9969759999999999 1.0000\n Li Li2 1.0 0.731581 0.14710700000000004 0.05847999999999999 1.0000\n Li Li3 1.0 0.077653 0.73765 0.130868 1.0000\n Li Li4 1.0 0.564852 0.639823 0.22979400000000003 1.0000\n Li Li5 1.0 0.8552279999999999 0.9429270000000001 0.267128 1.0000\n Li Li6 1.0 0.767455 0.4149690000000001 0.366748 1.0000\n Li Li7 1.0 0.366541 0.758028 0.43623499999999993 1.0000\n Li Li8 1.0 0.520305 0.447365 0.49878199999999995 1.0000\n Li Li9 1.0 0.23556999999999997 0.556196 0.645635 1.0000\n Li Li10 1.0 0.46050299999999994 0.343325 0.77709 1.0000\n Li Li11 1.0 0.14475 0.047263000000000006 0.736785 1.0000\n Li Li12 1.0 0.9391079999999999 0.261981 0.8505590000000001 1.0000\n Mn Mn1 1.0 0.024771000000000005 0.24310600000000002 0.472121 1.0000\n Mn Mn2 1.0 0.5270659999999999 0.974718 0.763734 1.0000\n Mn Mn3 1.0 0.744885 0.7537860000000002 0.745145 1.0000\n Mn Mn4 1.0 0.750788 0.533853 0.968988 1.0000\n V V1 1.0 0.25250199999999995 0.474613 0.037602 1.0000\n V V2 1.0 0.247834 0.251705 0.255506 1.0000\n V V3 1.0 0.464834 0.036836 0.255118 1.0000\n V V4 1.0 0.9629589999999998 0.7443440000000002 0.533473 1.0000\n P P1 1.0 0.662326 0.864127 0.053638 1.0000\n P P2 1.0 0.9498199999999999 0.3336580000000001 0.139547 1.0000\n P P3 1.0 0.550378 0.354622 0.17448 1.0000\n P P4 1.0 0.14414200000000002 0.9524860000000002 0.327672 1.0000\n P P5 1.0 0.166495 0.546235 0.356497 1.0000\n P P6 1.0 0.6486529999999999 0.824126 0.446567 1.0000\n P P7 1.0 0.354034 0.17340900000000004 0.553354 1.0000\n P P8 1.0 0.82433 0.446303 0.641609 1.0000\n P P9 1.0 0.8491509999999999 0.04579699999999999 0.672249 1.0000\n P P10 1.0 0.45148 0.6488680000000002 0.8288180000000002 1.0000\n P P11 1.0 0.04598099999999999 0.6788940000000001 0.8516770000000001 1.0000\n P P12 1.0 0.321512 0.16184100000000004 0.955506 1.0000\n O O1 1.0 0.6169849999999999 0.40194800000000014 0.034874 1.0000\n O O2 1.0 0.9062479999999999 0.227493 0.047099 1.0000\n O O3 1.0 0.326471 0.128121 0.115858 1.0000\n O O4 1.0 0.11190300000000002 0.337946 0.122966 1.0000\n O O5 1.0 0.6877149999999997 0.710782 0.090521 1.0000\n O O6 1.0 0.8883179999999999 0.477724 0.094845 1.0000\n O O7 1.0 0.7772169999999999 0.952666 0.093798 1.0000\n O O8 1.0 0.525319 0.9108130000000001 0.119625 1.0000\n O O9 1.0 0.390146 0.38106900000000005 0.1739 1.0000\n O O10 1.0 0.586867 0.2001930000000001 0.194112 1.0000\n O O11 1.0 0.19214299999999998 0.5846190000000002 0.201529 1.0000\n O O12 1.0 0.06426699999999999 0.9132380000000001 0.20667300000000002 1.0000\n O O13 1.0 0.11822799999999997 0.112583 0.333004 1.0000\n O O14 1.0 0.5970619999999999 0.439704 0.286041 1.0000\n O O15 1.0 0.9092209999999998 0.303357 0.289488 1.0000\n O O16 1.0 0.299628 0.9160600000000001 0.319737 1.0000\n O O17 1.0 0.161466 0.384305 0.380985 1.0000\n O O18 1.0 0.380843 0.17143600000000003 0.392148 1.0000\n O O19 1.0 0.028243000000000008 0.610621 0.396637 1.0000\n O O20 1.0 0.6070309999999999 0.964711 0.37909 1.0000\n O O21 1.0 0.559575 0.714457 0.399152 1.0000\n O O22 1.0 0.280615 0.588291 0.444098 1.0000\n O O23 1.0 0.803869 0.801819 0.40956 1.0000\n O O24 1.0 0.085997 0.885301 0.46044499999999994 1.0000\n O O25 1.0 0.8936249999999999 0.10925900000000001 0.529092 1.0000\n O O26 1.0 0.19906700000000002 0.171833 0.585517 1.0000\n O O27 1.0 0.41965 0.299245 0.596631 1.0000\n O O28 1.0 0.709357 0.4123800000000001 0.553146 1.0000\n O O29 1.0 0.413975 0.036572 0.617934 1.0000\n O O30 1.0 0.963272 0.375215 0.595932 1.0000\n O O31 1.0 0.625132 0.825214 0.604852 1.0000\n O O32 1.0 0.840628 0.6055150000000001 0.620208 1.0000\n O O33 1.0 0.085551 0.693972 0.696315 1.0000\n O O34 1.0 0.698934 0.079893 0.701685 1.0000\n O O35 1.0 0.40907999999999994 0.554876 0.722619 1.0000\n O O36 1.0 0.872737 0.8832390000000002 0.666231 1.0000\n O O37 1.0 0.946468 0.086168 0.778269 1.0000\n O O38 1.0 0.416681 0.8006570000000001 0.796688 1.0000\n O O39 1.0 0.8051579999999998 0.40654100000000004 0.794027 1.0000\n O O40 1.0 0.6158049999999999 0.625387 0.837171 1.0000\n O O41 1.0 0.4596409999999999 0.12319700000000001 0.886025 1.0000\n O O42 1.0 0.20065599999999995 0.088872 0.908526 1.0000\n O O43 1.0 0.114445 0.543137 0.9030470000000002 1.0000\n O O44 1.0 0.307009 0.31969600000000004 0.922849 1.0000\n O O45 1.0 0.8828189999999999 0.666645 0.871089 1.0000\n O O46 1.0 0.082026 0.7961860000000001 0.933724 1.0000\n O O47 1.0 0.6524029999999998 0.8863780000000001 0.8937990000000001 1.0000\n O O48 1.0 0.390998 0.600626 0.970062 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48Mn\n_chemical_formula_sum \"Li12 Mn5 V4 P12 O48\"\n_cell_length_a 9.831781\n_cell_length_b 9.87281945\n_cell_length_c 9.92081065\n_cell_angle_alpha 85.77918818999999\n_cell_angle_beta 87.70494136999999\n_cell_angle_gamma 87.57706077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.04875899999999998 0.9833430000000001 0.9969759999999999 1.0000\n Li Li2 1.0 0.731581 0.14710700000000004 0.05847999999999999 1.0000\n Li Li3 1.0 0.077653 0.73765 0.130868 1.0000\n Li Li4 1.0 0.564852 0.639823 0.22979400000000003 1.0000\n Li Li5 1.0 0.8552279999999999 0.9429270000000001 0.267128 1.0000\n Li Li6 1.0 0.767455 0.4149690000000001 0.366748 1.0000\n Li Li7 1.0 0.366541 0.758028 0.43623499999999993 1.0000\n Li Li8 1.0 0.520305 0.447365 0.49878199999999995 1.0000\n Li Li9 1.0 0.23556999999999997 0.556196 0.645635 1.0000\n Li Li10 1.0 0.46050299999999994 0.343325 0.77709 1.0000\n Li Li11 1.0 0.14475 0.047263000000000006 0.736785 1.0000\n Li Li12 1.0 0.9391079999999999 0.261981 0.8505590000000001 1.0000\n Mn Mn1 1.0 0.024771000000000005 0.24310600000000002 0.472121 1.0000\n Mn Mn2 1.0 0.5270659999999999 0.974718 0.763734 1.0000\n Mn Mn3 1.0 0.744885 0.7537860000000002 0.745145 1.0000\n Mn Mn4 1.0 0.750788 0.533853 0.968988 1.0000\n V V1 1.0 0.25250199999999995 0.474613 0.037602 1.0000\n V V2 1.0 0.247834 0.251705 0.255506 1.0000\n V V3 1.0 0.464834 0.036836 0.255118 1.0000\n V V4 1.0 0.9629589999999998 0.7443440000000002 0.533473 1.0000\n P P1 1.0 0.662326 0.864127 0.053638 1.0000\n P P2 1.0 0.9498199999999999 0.3336580000000001 0.139547 1.0000\n P P3 1.0 0.550378 0.354622 0.17448 1.0000\n P P4 1.0 0.14414200000000002 0.9524860000000002 0.327672 1.0000\n P P5 1.0 0.166495 0.546235 0.356497 1.0000\n P P6 1.0 0.6486529999999999 0.824126 0.446567 1.0000\n P P7 1.0 0.354034 0.17340900000000004 0.553354 1.0000\n P P8 1.0 0.82433 0.446303 0.641609 1.0000\n P P9 1.0 0.8491509999999999 0.04579699999999999 0.672249 1.0000\n P P10 1.0 0.45148 0.6488680000000002 0.8288180000000002 1.0000\n P P11 1.0 0.04598099999999999 0.6788940000000001 0.8516770000000001 1.0000\n P P12 1.0 0.321512 0.16184100000000004 0.955506 1.0000\n O O1 1.0 0.6169849999999999 0.40194800000000014 0.034874 1.0000\n O O2 1.0 0.9062479999999999 0.227493 0.047099 1.0000\n O O3 1.0 0.326471 0.128121 0.115858 1.0000\n O O4 1.0 0.11190300000000002 0.337946 0.122966 1.0000\n O O5 1.0 0.6877149999999997 0.710782 0.090521 1.0000\n O O6 1.0 0.8883179999999999 0.477724 0.094845 1.0000\n O O7 1.0 0.7772169999999999 0.952666 0.093798 1.0000\n O O8 1.0 0.525319 0.9108130000000001 0.119625 1.0000\n O O9 1.0 0.390146 0.38106900000000005 0.1739 1.0000\n O O10 1.0 0.586867 0.2001930000000001 0.194112 1.0000\n O O11 1.0 0.19214299999999998 0.5846190000000002 0.201529 1.0000\n O O12 1.0 0.06426699999999999 0.9132380000000001 0.20667300000000002 1.0000\n O O13 1.0 0.11822799999999997 0.112583 0.333004 1.0000\n O O14 1.0 0.5970619999999999 0.439704 0.286041 1.0000\n O O15 1.0 0.9092209999999998 0.303357 0.289488 1.0000\n O O16 1.0 0.299628 0.9160600000000001 0.319737 1.0000\n O O17 1.0 0.161466 0.384305 0.380985 1.0000\n O O18 1.0 0.380843 0.17143600000000003 0.392148 1.0000\n O O19 1.0 0.028243000000000008 0.610621 0.396637 1.0000\n O O20 1.0 0.6070309999999999 0.964711 0.37909 1.0000\n O O21 1.0 0.559575 0.714457 0.399152 1.0000\n O O22 1.0 0.280615 0.588291 0.444098 1.0000\n O O23 1.0 0.803869 0.801819 0.40956 1.0000\n O O24 1.0 0.085997 0.885301 0.46044499999999994 1.0000\n O O25 1.0 0.8936249999999999 0.10925900000000001 0.529092 1.0000\n O O26 1.0 0.19906700000000002 0.171833 0.585517 1.0000\n O O27 1.0 0.41965 0.299245 0.596631 1.0000\n O O28 1.0 0.709357 0.4123800000000001 0.553146 1.0000\n O O29 1.0 0.413975 0.036572 0.617934 1.0000\n O O30 1.0 0.963272 0.375215 0.595932 1.0000\n O O31 1.0 0.625132 0.825214 0.604852 1.0000\n O O32 1.0 0.840628 0.6055150000000001 0.620208 1.0000\n O O33 1.0 0.085551 0.693972 0.696315 1.0000\n O O34 1.0 0.698934 0.079893 0.701685 1.0000\n O O35 1.0 0.40907999999999994 0.554876 0.722619 1.0000\n O O36 1.0 0.872737 0.8832390000000002 0.666231 1.0000\n O O37 1.0 0.946468 0.086168 0.778269 1.0000\n O O38 1.0 0.416681 0.8006570000000001 0.796688 1.0000\n O O39 1.0 0.8051579999999998 0.40654100000000004 0.794027 1.0000\n O O40 1.0 0.6158049999999999 0.625387 0.837171 1.0000\n O O41 1.0 0.4596409999999999 0.12319700000000001 0.886025 1.0000\n O O42 1.0 0.20065599999999995 0.088872 0.908526 1.0000\n O O43 1.0 0.114445 0.543137 0.9030470000000002 1.0000\n O O44 1.0 0.307009 0.31969600000000004 0.922849 1.0000\n O O45 1.0 0.8828189999999999 0.666645 0.871089 1.0000\n O O46 1.0 0.082026 0.7961860000000001 0.933724 1.0000\n O O47 1.0 0.6524029999999998 0.8863780000000001 0.8937990000000001 1.0000\n O O48 1.0 0.390998 0.600626 0.970062 1.0000\n Mn Mn5 1.0 0.4951465470000001 0.35913120000000004 0.641367654 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0e33227-dc41-4919-8efd-c70b4a95f3f2", "mp_id": "mp-779444", "action_prompt": "Insert a B atom in the line between atoms at indices 14 and 2, and the inserted atom must be 1.68 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Fe2B4O12\n_chemical_formula_sum \"Li4 Mn2 Fe2 B4 O12\"\n_cell_length_a 5.23969178\n_cell_length_b 8.20273029\n_cell_length_c 5.99169676\n_cell_angle_alpha 77.13265952\n_cell_angle_beta 89.0143268\n_cell_angle_gamma 90.75553767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6555 0.278566 0.045195 1.0000\n Li Li2 1.0 0.844508 0.22155900000000003 0.4548669999999999 1.0000\n Li Li3 1.0 0.151301 0.777937 0.545078 1.0000\n Li Li4 1.0 0.348621 0.72195 0.954944 1.0000\n Mn Mn1 1.0 0.328948 0.07873999999999999 0.682906 1.0000\n Mn Mn2 1.0 0.171086 0.421249 0.81719 1.0000\n Fe Fe1 1.0 0.8381190000000001 0.583707 0.178074 1.0000\n Fe Fe2 1.0 0.661893 0.916638 0.32194799999999996 1.0000\n B B1 1.0 0.170957 0.09280100000000001 0.16828199999999996 1.0000\n B B2 1.0 0.32909600000000006 0.407077 0.33175 1.0000\n B B3 1.0 0.672848 0.596226 0.663647 1.0000\n B B4 1.0 0.82714 0.9038160000000006 0.836237 1.0000\n O O1 1.0 0.9116230000000001 0.11598400000000002 0.181208 1.0000\n O O2 1.0 0.588444 0.383932 0.31878899999999993 1.0000\n O O3 1.0 0.677757 0.810285 0.018313 1.0000\n O O4 1.0 0.822208 0.689789 0.481615 1.0000\n O O5 1.0 0.20644800000000002 0.520949 0.159531 1.0000\n O O6 1.0 0.29344899999999996 0.9788229999999998 0.340488 1.0000\n O O7 1.0 0.18094400000000002 0.31187400000000015 0.51248 1.0000\n O O8 1.0 0.319118 0.18806500000000007 0.9876499999999998 1.0000\n O O9 1.0 0.711905 0.018131000000000022 0.6618159999999998 1.0000\n O O10 1.0 0.788116 0.481881 0.8380189999999998 1.0000\n O O11 1.0 0.413905 0.624136 0.6734649999999999 1.0000\n O O12 1.0 0.086065 0.875885 0.8265079999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Fe2B4O12B\n_chemical_formula_sum \"Li4 Mn2 Fe2 B5 O12\"\n_cell_length_a 5.23969178\n_cell_length_b 8.20273029\n_cell_length_c 5.99169676\n_cell_angle_alpha 77.13265952\n_cell_angle_beta 89.0143268\n_cell_angle_gamma 90.75553767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6555 0.278566 0.045195 1.0000\n Li Li2 1.0 0.844508 0.22155900000000003 0.4548669999999999 1.0000\n Li Li3 1.0 0.151301 0.777937 0.545078 1.0000\n Li Li4 1.0 0.348621 0.72195 0.954944 1.0000\n Mn Mn1 1.0 0.328948 0.07873999999999999 0.682906 1.0000\n Mn Mn2 1.0 0.171086 0.421249 0.81719 1.0000\n Fe Fe1 1.0 0.8381190000000001 0.583707 0.178074 1.0000\n Fe Fe2 1.0 0.661893 0.916638 0.32194799999999996 1.0000\n B B1 1.0 0.170957 0.09280100000000001 0.16828199999999996 1.0000\n B B2 1.0 0.32909600000000006 0.407077 0.33175 1.0000\n B B3 1.0 0.672848 0.596226 0.663647 1.0000\n B B4 1.0 0.82714 0.9038160000000006 0.836237 1.0000\n O O1 1.0 0.9116230000000001 0.11598400000000002 0.181208 1.0000\n O O2 1.0 0.588444 0.383932 0.31878899999999993 1.0000\n O O3 1.0 0.677757 0.810285 0.018313 1.0000\n O O4 1.0 0.822208 0.689789 0.481615 1.0000\n O O5 1.0 0.20644800000000002 0.520949 0.159531 1.0000\n O O6 1.0 0.29344899999999996 0.9788229999999998 0.340488 1.0000\n O O7 1.0 0.18094400000000002 0.31187400000000015 0.51248 1.0000\n O O8 1.0 0.319118 0.18806500000000007 0.9876499999999998 1.0000\n O O9 1.0 0.711905 0.018131000000000022 0.6618159999999998 1.0000\n O O10 1.0 0.788116 0.481881 0.8380189999999998 1.0000\n O O11 1.0 0.413905 0.624136 0.6734649999999999 1.0000\n O O12 1.0 0.086065 0.875885 0.8265079999999998 1.0000\n B B5 1.0 0.4624364960000001 0.797054668 0.23375988499999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "077067c8-1ed1-4bf9-8f93-fca0dd14ebbc", "mp_id": "mp-777904", "action_prompt": "Insert a Cm atom in the line between atoms at indices 21 and 24, and the inserted atom must be 0.41 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti6Cr2O16\n_chemical_formula_sum \"Li4 Ti6 Cr2 O16\"\n_cell_length_a 5.89554411\n_cell_length_b 5.8955441099999994\n_cell_length_c 9.646889\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000123\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.892185 1.0000\n Li Li2 1.0 0.0 0.0 0.9965999999999999 1.0000\n Li Li3 1.0 0.0 0.0 0.4966 1.0000\n Li Li4 1.0 0.666667 0.33333300000000005 0.392185 1.0000\n Ti Ti1 1.0 0.16905600000000015 0.830944 0.21348099999999998 1.0000\n Ti Ti2 1.0 0.169056 0.338111 0.21348099999999998 1.0000\n Ti Ti3 1.0 0.661889 0.830944 0.21348099999999998 1.0000\n Ti Ti4 1.0 0.338111 0.169056 0.713481 1.0000\n Ti Ti5 1.0 0.8309440000000001 0.661889 0.713481 1.0000\n Ti Ti6 1.0 0.8309440000000001 0.169056 0.713481 1.0000\n Cr Cr1 1.0 0.333333 0.666667 0.48403899999999994 1.0000\n Cr Cr2 1.0 0.666667 0.33333300000000005 0.984039 1.0000\n O O1 1.0 0.16353800000000002 0.836462 0.603512 1.0000\n O O2 1.0 0.039909999999999994 0.519955 0.338358 1.0000\n O O3 1.0 0.333333 0.666667 0.102901 1.0000\n O O4 1.0 0.0 0.0 0.312207 1.0000\n O O5 1.0 0.0 0.0 0.812207 1.0000\n O O6 1.0 0.163538 0.327075 0.603512 1.0000\n O O7 1.0 0.480045 0.96009 0.338358 1.0000\n O O8 1.0 0.480045 0.519955 0.338358 1.0000\n O O9 1.0 0.327075 0.163538 0.103512 1.0000\n O O10 1.0 0.6729250000000001 0.836462 0.603512 1.0000\n O O11 1.0 0.519955 0.480045 0.838358 1.0000\n O O12 1.0 0.519955 0.03991 0.838358 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.602901 1.0000\n O O14 1.0 0.8364620000000003 0.6729250000000001 0.103512 1.0000\n O O15 1.0 0.96009 0.480045 0.838358 1.0000\n O O16 1.0 0.8364620000000003 0.163538 0.103512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti6Cr2O16Cm\n_chemical_formula_sum \"Li4 Ti6 Cr2 O16 Cm1\"\n_cell_length_a 5.89554411\n_cell_length_b 5.8955441099999994\n_cell_length_c 9.646889\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000123\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.892185 1.0000\n Li Li2 1.0 0.0 0.0 0.9965999999999999 1.0000\n Li Li3 1.0 0.0 0.0 0.4966 1.0000\n Li Li4 1.0 0.666667 0.33333300000000005 0.392185 1.0000\n Ti Ti1 1.0 0.16905600000000015 0.830944 0.21348099999999998 1.0000\n Ti Ti2 1.0 0.169056 0.338111 0.21348099999999998 1.0000\n Ti Ti3 1.0 0.661889 0.830944 0.21348099999999998 1.0000\n Ti Ti4 1.0 0.338111 0.169056 0.713481 1.0000\n Ti Ti5 1.0 0.8309440000000001 0.661889 0.713481 1.0000\n Ti Ti6 1.0 0.8309440000000001 0.169056 0.713481 1.0000\n Cr Cr1 1.0 0.333333 0.666667 0.48403899999999994 1.0000\n Cr Cr2 1.0 0.666667 0.33333300000000005 0.984039 1.0000\n O O1 1.0 0.16353800000000002 0.836462 0.603512 1.0000\n O O2 1.0 0.039909999999999994 0.519955 0.338358 1.0000\n O O3 1.0 0.333333 0.666667 0.102901 1.0000\n O O4 1.0 0.0 0.0 0.312207 1.0000\n O O5 1.0 0.0 0.0 0.812207 1.0000\n O O6 1.0 0.163538 0.327075 0.603512 1.0000\n O O7 1.0 0.480045 0.96009 0.338358 1.0000\n O O8 1.0 0.480045 0.519955 0.338358 1.0000\n O O9 1.0 0.327075 0.163538 0.103512 1.0000\n O O10 1.0 0.6729250000000001 0.836462 0.603512 1.0000\n O O11 1.0 0.519955 0.480045 0.838358 1.0000\n O O12 1.0 0.519955 0.03991 0.838358 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.602901 1.0000\n O O14 1.0 0.8364620000000003 0.6729250000000001 0.103512 1.0000\n O O15 1.0 0.96009 0.480045 0.838358 1.0000\n O O16 1.0 0.8364620000000003 0.163538 0.103512 1.0000\n Cm Cm1 1.0 0.6720613960000001 0.767030198 0.6034276820000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1688338-48ba-4ac5-b07e-ed2d09bae038", "mp_id": "mp-1020592", "action_prompt": "Insert a B atom in the line between atoms at indices 25 and 28, and the inserted atom must be 2.07 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2B\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2 B1\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.6824791880000001 0.7540455820000002 0.31825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61be5ed4-ac0d-4ec1-ae91-7057b9080baf", "mp_id": "mp-1386638", "action_prompt": "Insert a Co atom in the line between atoms at indices 14 and 1, and the inserted atom must be 2.20 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Cu3P4O16\n_chemical_formula_sum \"Na5 Cu3 P4 O16\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Cu3P4O16Co\n_chemical_formula_sum \"Na5 Cu3 P4 O16 Co1\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n Co Co1 1.0 0.65714568 0.5113538559999999 0.760836074 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45c05a83-dff4-4929-8fb7-b954b9b82398", "mp_id": "mp-19489", "action_prompt": "Insert a Rh atom in the line between atoms at indices 17 and 57, and the inserted atom must be 5.91 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Co4B20O40\n_chemical_formula_sum \"Sm4 Co4 B20 O40\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Co4B20O40Rh\n_chemical_formula_sum \"Sm4 Co4 B20 O40 Rh1\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n Rh Rh1 1.0 0.7346882970000002 0.74705822 0.11442964399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1b58eff-99ff-4420-9475-41263235e383", "mp_id": "mp-6955", "action_prompt": "Insert a O atom in the line between atoms at indices 2 and 14, and the inserted atom must be 2.60 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ge4N4O4\n_chemical_formula_sum \"K4 Ge4 N4 O4\"\n_cell_length_a 5.291175\n_cell_length_b 5.81047\n_cell_length_c 8.19225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.022935 0.043959 0.638861 1.0000\n K K2 1.0 0.522935 0.456041 0.638861 1.0000\n K K3 1.0 0.522935 0.9560409999999999 0.361139 1.0000\n K K4 1.0 0.022935 0.543959 0.361139 1.0000\n Ge Ge1 1.0 0.993554 0.090193 0.09471799999999996 1.0000\n Ge Ge2 1.0 0.493554 0.909807 0.905282 1.0000\n Ge Ge3 1.0 0.493554 0.409807 0.09471799999999996 1.0000\n Ge Ge4 1.0 0.993554 0.590193 0.905282 1.0000\n N N1 1.0 0.648257 0.626755 0.9576019999999996 1.0000\n N N2 1.0 0.148257 0.373245 0.042397999999999984 1.0000\n N N3 1.0 0.148257 0.873245 0.9576019999999996 1.0000\n N N4 1.0 0.648257 0.126755 0.042397999999999984 1.0000\n O O1 1.0 0.527253 0.972621 0.696673 1.0000\n O O2 1.0 0.527253 0.472621 0.303327 1.0000\n O O3 1.0 0.027253000000000003 0.527379 0.696673 1.0000\n O O4 1.0 0.027253000000000003 0.027378999999999997 0.303327 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ge4N4O5\n_chemical_formula_sum \"K4 Ge4 N4 O5\"\n_cell_length_a 5.291175\n_cell_length_b 5.81047\n_cell_length_c 8.19225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.022935 0.043959 0.638861 1.0000\n K K2 1.0 0.522935 0.456041 0.638861 1.0000\n K K3 1.0 0.522935 0.9560409999999999 0.361139 1.0000\n K K4 1.0 0.022935 0.543959 0.361139 1.0000\n Ge Ge1 1.0 0.993554 0.090193 0.09471799999999996 1.0000\n Ge Ge2 1.0 0.493554 0.909807 0.905282 1.0000\n Ge Ge3 1.0 0.493554 0.409807 0.09471799999999996 1.0000\n Ge Ge4 1.0 0.993554 0.590193 0.905282 1.0000\n N N1 1.0 0.648257 0.626755 0.9576019999999996 1.0000\n N N2 1.0 0.148257 0.373245 0.042397999999999984 1.0000\n N N3 1.0 0.148257 0.873245 0.9576019999999996 1.0000\n N N4 1.0 0.648257 0.126755 0.042397999999999984 1.0000\n O O1 1.0 0.527253 0.972621 0.696673 1.0000\n O O2 1.0 0.527253 0.472621 0.303327 1.0000\n O O3 1.0 0.027253000000000003 0.527379 0.696673 1.0000\n O O4 1.0 0.027253000000000003 0.027378999999999997 0.303327 1.0000\n O O5 1.0 0.2389092140000001 0.710417674 0.553399982 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fb039a8-8294-4980-b9ce-d2de09a909ee", "mp_id": "mp-770361", "action_prompt": "Insert a I atom in the line between atoms at indices 6 and 27, and the inserted atom must be 2.80 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8B4O20\n_chemical_formula_sum \"Li4 V8 B4 O20\"\n_cell_length_a 3.058613\n_cell_length_b 9.314923\n_cell_length_c 12.401503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V1 1.0 0.0 0.002104 0.283906 1.0000\n V V2 1.0 0.49999999999999994 0.24032 0.108743 1.0000\n V V3 1.0 0.49999999999999994 0.25968 0.608743 1.0000\n V V4 1.0 0.0 0.497896 0.7839059999999999 1.0000\n V V5 1.0 0.0 0.502104 0.216094 1.0000\n V V6 1.0 0.49999999999999994 0.74032 0.39125699999999997 1.0000\n V V7 1.0 0.49999999999999994 0.75968 0.891257 1.0000\n V V8 1.0 0.0 0.9978960000000001 0.716094 1.0000\n B B1 1.0 0.49999999999999994 0.223866 0.861624 1.0000\n B B2 1.0 0.49999999999999994 0.276134 0.36162399999999995 1.0000\n B B3 1.0 0.49999999999999994 0.723866 0.638376 1.0000\n B B4 1.0 0.49999999999999994 0.776134 0.138376 1.0000\n O O1 1.0 0.0 0.110641 0.151063 1.0000\n O O2 1.0 0.0 0.118583 0.581007 1.0000\n O O3 1.0 0.49999999999999994 0.125321 0.35233999999999993 1.0000\n O O4 1.0 0.49999999999999994 0.145094 0.762886 1.0000\n O O5 1.0 0.49999999999999994 0.153805 0.956105 1.0000\n O O6 1.0 0.49999999999999994 0.346195 0.456105 1.0000\n O O7 1.0 0.49999999999999994 0.354906 0.262886 1.0000\n O O8 1.0 0.49999999999999994 0.374679 0.85234 1.0000\n O O9 1.0 0.0 0.381417 0.08100699999999998 1.0000\n O O10 1.0 0.0 0.389359 0.6510629999999998 1.0000\n O O11 1.0 0.0 0.610641 0.34893699999999994 1.0000\n O O12 1.0 0.0 0.618583 0.918993 1.0000\n O O13 1.0 0.49999999999999994 0.625321 0.14766 1.0000\n O O14 1.0 0.49999999999999994 0.645094 0.737114 1.0000\n O O15 1.0 0.49999999999999994 0.653805 0.543895 1.0000\n O O16 1.0 0.49999999999999994 0.8461950000000001 0.043895 1.0000\n O O17 1.0 0.49999999999999994 0.854906 0.23711399999999996 1.0000\n O O18 1.0 0.49999999999999994 0.874679 0.64766 1.0000\n O O19 1.0 0.0 0.881417 0.418993 1.0000\n O O20 1.0 0.0 0.8893589999999999 0.848937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8B4O20I\n_chemical_formula_sum \"Li4 V8 B4 O20 I1\"\n_cell_length_a 3.058613\n_cell_length_b 9.314923\n_cell_length_c 12.401503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V1 1.0 0.0 0.002104 0.283906 1.0000\n V V2 1.0 0.49999999999999994 0.24032 0.108743 1.0000\n V V3 1.0 0.49999999999999994 0.25968 0.608743 1.0000\n V V4 1.0 0.0 0.497896 0.7839059999999999 1.0000\n V V5 1.0 0.0 0.502104 0.216094 1.0000\n V V6 1.0 0.49999999999999994 0.74032 0.39125699999999997 1.0000\n V V7 1.0 0.49999999999999994 0.75968 0.891257 1.0000\n V V8 1.0 0.0 0.9978960000000001 0.716094 1.0000\n B B1 1.0 0.49999999999999994 0.223866 0.861624 1.0000\n B B2 1.0 0.49999999999999994 0.276134 0.36162399999999995 1.0000\n B B3 1.0 0.49999999999999994 0.723866 0.638376 1.0000\n B B4 1.0 0.49999999999999994 0.776134 0.138376 1.0000\n O O1 1.0 0.0 0.110641 0.151063 1.0000\n O O2 1.0 0.0 0.118583 0.581007 1.0000\n O O3 1.0 0.49999999999999994 0.125321 0.35233999999999993 1.0000\n O O4 1.0 0.49999999999999994 0.145094 0.762886 1.0000\n O O5 1.0 0.49999999999999994 0.153805 0.956105 1.0000\n O O6 1.0 0.49999999999999994 0.346195 0.456105 1.0000\n O O7 1.0 0.49999999999999994 0.354906 0.262886 1.0000\n O O8 1.0 0.49999999999999994 0.374679 0.85234 1.0000\n O O9 1.0 0.0 0.381417 0.08100699999999998 1.0000\n O O10 1.0 0.0 0.389359 0.6510629999999998 1.0000\n O O11 1.0 0.0 0.610641 0.34893699999999994 1.0000\n O O12 1.0 0.0 0.618583 0.918993 1.0000\n O O13 1.0 0.49999999999999994 0.625321 0.14766 1.0000\n O O14 1.0 0.49999999999999994 0.645094 0.737114 1.0000\n O O15 1.0 0.49999999999999994 0.653805 0.543895 1.0000\n O O16 1.0 0.49999999999999994 0.8461950000000001 0.043895 1.0000\n O O17 1.0 0.49999999999999994 0.854906 0.23711399999999996 1.0000\n O O18 1.0 0.49999999999999994 0.874679 0.64766 1.0000\n O O19 1.0 0.0 0.881417 0.418993 1.0000\n O O20 1.0 0.0 0.8893589999999999 0.848937 1.0000\n I I1 1.0 0.23649999999999996 0.44882188100000003 0.7722447499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21b8525b-b027-473e-b321-535a860a5463", "mp_id": "mp-7998", "action_prompt": "Insert a Mt atom in the line between atoms at indices 5 and 7, and the inserted atom must be 2.37 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ge4O10\n_chemical_formula_sum \"Li4 Ge4 O10\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ge4O10Mt\n_chemical_formula_sum \"Li4 Ge4 O10 Mt1\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n Mt Mt1 1.0 0.5624292309700001 0.27098706097 0.47838748999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e65626e8-4675-41cd-9e11-f886a493f515", "mp_id": "mp-1190131", "action_prompt": "Insert a Rg atom in the line between atoms at indices 3 and 6, and the inserted atom must be 3.69 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Sc4S12\n_chemical_formula_sum \"La4 Sc4 S12\"\n_cell_length_a 6.58114518\n_cell_length_b 7.21722551\n_cell_length_c 9.64897414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.53339167 0.40618895000000016 0.75 1.0000\n La La2 1.0 0.4666083300000001 0.5938110500000001 0.25 1.0000\n La La3 1.0 0.03339167 0.09381105000000005 0.25 1.0000\n La La4 1.0 0.9666083300000002 0.9061889500000003 0.75 1.0000\n Sc Sc1 1.0 0.0 0.5 0.0 1.0000\n Sc Sc2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Sc Sc4 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.81848606 0.18896459 0.55846472 1.0000\n S S2 1.0 0.18151394 0.8110354100000002 0.05846471999999999 1.0000\n S S3 1.0 0.31848606 0.31103541 0.05846471999999999 1.0000\n S S4 1.0 0.68151394 0.6889645900000003 0.55846472 1.0000\n S S5 1.0 0.81848606 0.18896459 0.9415352800000001 1.0000\n S S6 1.0 0.18151394 0.8110354100000002 0.44153528 1.0000\n S S7 1.0 0.31848606 0.31103541 0.44153528 1.0000\n S S8 1.0 0.68151394 0.6889645900000003 0.9415352800000001 1.0000\n S S9 1.0 0.8817095 0.4672589500000001 0.25 1.0000\n S S10 1.0 0.1182905 0.53274105 0.75 1.0000\n S S11 1.0 0.3817095 0.03274105 0.75 1.0000\n S S12 1.0 0.6182905 0.96725895 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Sc4S12Rg\n_chemical_formula_sum \"La4 Sc4 S12 Rg1\"\n_cell_length_a 6.58114518\n_cell_length_b 7.21722551\n_cell_length_c 9.64897414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.53339167 0.40618895000000016 0.75 1.0000\n La La2 1.0 0.4666083300000001 0.5938110500000001 0.25 1.0000\n La La3 1.0 0.03339167 0.09381105000000005 0.25 1.0000\n La La4 1.0 0.9666083300000002 0.9061889500000003 0.75 1.0000\n Sc Sc1 1.0 0.0 0.5 0.0 1.0000\n Sc Sc2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Sc Sc4 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.81848606 0.18896459 0.55846472 1.0000\n S S2 1.0 0.18151394 0.8110354100000002 0.05846471999999999 1.0000\n S S3 1.0 0.31848606 0.31103541 0.05846471999999999 1.0000\n S S4 1.0 0.68151394 0.6889645900000003 0.55846472 1.0000\n S S5 1.0 0.81848606 0.18896459 0.9415352800000001 1.0000\n S S6 1.0 0.18151394 0.8110354100000002 0.44153528 1.0000\n S S7 1.0 0.31848606 0.31103541 0.44153528 1.0000\n S S8 1.0 0.68151394 0.6889645900000003 0.9415352800000001 1.0000\n S S9 1.0 0.8817095 0.4672589500000001 0.25 1.0000\n S S10 1.0 0.1182905 0.53274105 0.75 1.0000\n S S11 1.0 0.3817095 0.03274105 0.75 1.0000\n S S12 1.0 0.6182905 0.96725895 0.25 1.0000\n Rg Rg1 1.0 0.74030328995 0.4666873092500002 0.62875 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e3bc7ee-ec0a-49d3-b20a-3153ca44a8df", "mp_id": "mp-1105068", "action_prompt": "Insert a Bk atom in the line between atoms at indices 12 and 6, and the inserted atom must be 2.23 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O7Bk\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7 Bk1\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Bk Bk1 1.0 0.8056124360000001 0.305004552 0.21806068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcab013e-2758-4253-9c43-d998f72f3bec", "mp_id": "mp-774789", "action_prompt": "Insert a Gd atom in the line between atoms at indices 43 and 30, and the inserted atom must be 6.61 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32Gd\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32 Gd1\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n Gd Gd1 1.0 0.22227630900000003 0.7633444280000001 0.7577908570000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30849ea8-dbf0-4004-879e-0c3d41d4d841", "mp_id": "mp-23013", "action_prompt": "Insert a F atom in the line between atoms at indices 7 and 9, and the inserted atom must be 4.63 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Cl8O8\n_chemical_formula_sum \"U4 Cl8 O8\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Cl8O8F\n_chemical_formula_sum \"U4 Cl8 O8 F1\"\n_cell_length_a 5.76341914\n_cell_length_b 8.44405204\n_cell_length_c 8.73800116\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.56980737 0.25 0.4302360999999999 1.0000\n U U2 1.0 0.9301926300000001 0.75 0.9302361 1.0000\n U U3 1.0 0.43019263 0.75 0.5697639 1.0000\n U U4 1.0 0.06980737 0.25 0.06976389999999999 1.0000\n Cl Cl1 1.0 0.81340484 0.44170777 0.87716924 1.0000\n Cl Cl2 1.0 0.81340484 0.05829223 0.87716924 1.0000\n Cl Cl3 1.0 0.68659516 0.94170777 0.37716924 1.0000\n Cl Cl4 1.0 0.31340484 0.05829223 0.6228307599999999 1.0000\n Cl Cl5 1.0 0.18659516 0.55829223 0.12283076 1.0000\n Cl Cl6 1.0 0.18659516 0.94170777 0.12283076 1.0000\n Cl Cl7 1.0 0.31340484 0.44170777 0.6228307599999999 1.0000\n Cl Cl8 1.0 0.68659516 0.55829223 0.37716924 1.0000\n O O1 1.0 0.19688076 0.75 0.43932629 1.0000\n O O2 1.0 0.33683132 0.25 0.28630049 1.0000\n O O3 1.0 0.8368313199999999 0.25 0.21369951 1.0000\n O O4 1.0 0.69688076 0.75 0.06067371 1.0000\n O O5 1.0 0.80311924 0.25 0.56067371 1.0000\n O O6 1.0 0.16316868 0.75 0.7863004899999999 1.0000\n O O7 1.0 0.66316868 0.75 0.71369951 1.0000\n O O8 1.0 0.30311924 0.25 0.9393262899999999 1.0000\n F F1 1.0 0.24568847088 0.5300361283600001 0.35583075999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dae4c08d-55fa-4f30-b9fe-9a5ff6ee9fc5", "mp_id": "mp-1220955", "action_prompt": "Insert a Og atom in the line between atoms at indices 7 and 14, and the inserted atom must be 1.27 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaSr2Fe6As6\n_chemical_formula_sum \"Na1 Sr2 Fe6 As6\"\n_cell_length_a 5.51590271\n_cell_length_b 6.51737211\n_cell_length_c 8.85506829\n_cell_angle_alpha 114.12208189\n_cell_angle_beta 71.85308938\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Sr Sr1 1.0 0.33701433 0.0006631499999999875 0.32597034 1.0000\n Sr Sr2 1.0 0.6629856699999999 0.99933685 0.67402966 1.0000\n Fe Fe1 1.0 0.41677348999999964 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe2 1.0 0.08332270999999992 0.50168529 0.33344978000000014 1.0000\n Fe Fe3 1.0 0.7502961 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.24970389999999998 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.9166772899999998 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe6 1.0 0.5832265099999998 0.50168529 0.33344978000000014 1.0000\n As As1 1.0 0.11976413999999996 0.2861183600000002 0.76047273 1.0000\n As As2 1.0 0.7852206799999999 0.29087516 0.42955764 1.0000\n As As3 1.0 0.4509137 0.28781526 0.09817259000000005 1.0000\n As As4 1.0 0.5490862999999997 0.7121847400000002 0.9018274100000003 1.0000\n As As5 1.0 0.21477931999999986 0.7091248400000002 0.57044236 1.0000\n As As6 1.0 0.88023586 0.7138816400000001 0.23952727000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaSr2Fe6As6Og\n_chemical_formula_sum \"Na1 Sr2 Fe6 As6 Og1\"\n_cell_length_a 5.51590271\n_cell_length_b 6.51737211\n_cell_length_c 8.85506829\n_cell_angle_alpha 114.12208189\n_cell_angle_beta 71.85308938\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Sr Sr1 1.0 0.33701433 0.0006631499999999875 0.32597034 1.0000\n Sr Sr2 1.0 0.6629856699999999 0.99933685 0.67402966 1.0000\n Fe Fe1 1.0 0.41677348999999964 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe2 1.0 0.08332270999999992 0.50168529 0.33344978000000014 1.0000\n Fe Fe3 1.0 0.7502961 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.24970389999999998 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.9166772899999998 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe6 1.0 0.5832265099999998 0.50168529 0.33344978000000014 1.0000\n As As1 1.0 0.11976413999999996 0.2861183600000002 0.76047273 1.0000\n As As2 1.0 0.7852206799999999 0.29087516 0.42955764 1.0000\n As As3 1.0 0.4509137 0.28781526 0.09817259000000005 1.0000\n As As4 1.0 0.5490862999999997 0.7121847400000002 0.9018274100000003 1.0000\n As As5 1.0 0.21477931999999986 0.7091248400000002 0.57044236 1.0000\n As As6 1.0 0.88023586 0.7138816400000001 0.23952727000000007 1.0000\n Og Og1 1.0 0.9066194553199998 0.5578111826800002 0.5486918858000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c764f9d-a00c-4b39-9072-fda598f220ec", "mp_id": "mp-1110736", "action_prompt": "Insert a Cr atom in the line between atoms at indices 1 and 0, and the inserted atom must be 8.16 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3AlBr6\n_chemical_formula_sum \"Rb3 Al1 Br6\"\n_cell_length_a 8.15533404\n_cell_length_b 8.15533404\n_cell_length_c 8.15533404\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999999 0.7499999999999997 0.7500000000000002 1.0000\n Rb Rb2 1.0 0.25000000000000006 0.24999999999999986 0.25 1.0000\n Rb Rb3 1.0 0.5000000000000001 0.4999999999999997 0.5 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7810969999999999 0.21890299999999996 0.218903 1.0000\n Br Br2 1.0 0.21890299999999996 0.21890299999999996 0.781097 1.0000\n Br Br3 1.0 0.21890299999999996 0.781097 0.781097 1.0000\n Br Br4 1.0 0.21890299999999996 0.781097 0.218903 1.0000\n Br Br5 1.0 0.7810969999999997 0.21890299999999996 0.781097 1.0000\n Br Br6 1.0 0.7810969999999997 0.781097 0.218903 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3AlBr6Cr\n_chemical_formula_sum \"Rb3 Al1 Br6 Cr1\"\n_cell_length_a 8.15533404\n_cell_length_b 8.15533404\n_cell_length_c 8.15533404\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999999 0.7499999999999997 0.7500000000000002 1.0000\n Rb Rb2 1.0 0.25000000000000006 0.24999999999999986 0.25 1.0000\n Rb Rb3 1.0 0.5000000000000001 0.4999999999999997 0.5 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7810969999999999 0.21890299999999996 0.218903 1.0000\n Br Br2 1.0 0.21890299999999996 0.21890299999999996 0.781097 1.0000\n Br Br3 1.0 0.21890299999999996 0.781097 0.781097 1.0000\n Br Br4 1.0 0.21890299999999996 0.781097 0.218903 1.0000\n Br Br5 1.0 0.7810969999999997 0.21890299999999996 0.781097 1.0000\n Br Br6 1.0 0.7810969999999997 0.781097 0.218903 1.0000\n Cr Cr1 1.0 0.6584999999999999 0.6584999999999996 0.6585000000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd41eb09-54c4-4d3c-9c00-4f570a32bea5", "mp_id": "mp-1360929", "action_prompt": "Insert a Se atom in the line between atoms at indices 1 and 36, and the inserted atom must be 2.23 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg3Cr6Fe4O24\n_chemical_formula_sum \"Mg3 Cr6 Fe4 O24\"\n_cell_length_a 6.69328991\n_cell_length_b 8.15055763\n_cell_length_c 9.82946339\n_cell_angle_alpha 104.80703253\n_cell_angle_beta 105.89604363\n_cell_angle_gamma 102.07778496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 4.976131496858276e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.278291 0.290565 0.791017 1.0000\n Mg Mg3 1.0 0.721709 0.709435 0.208983 1.0000\n Cr Cr1 1.0 0.777671 0.3438650000000001 0.728113 1.0000\n Cr Cr2 1.0 0.222329 0.656135 0.271887 1.0000\n Cr Cr3 1.0 0.898145 0.90257 0.668227 1.0000\n Cr Cr4 1.0 0.397988 0.726156 0.869499 1.0000\n Cr Cr5 1.0 0.10185500000000001 0.09743000000000004 0.331773 1.0000\n Cr Cr6 1.0 0.602012 0.273844 0.130501 1.0000\n Fe Fe1 1.0 0.379405 0.954999 0.607992 1.0000\n Fe Fe2 1.0 0.620595 0.045000999999999965 0.392008 1.0000\n Fe Fe3 1.0 0.04507500000000004 0.21158300000000016 0.016161 1.0000\n Fe Fe4 1.0 0.9549249999999998 0.788417 0.983839 1.0000\n O O1 1.0 0.8749769999999999 0.693118 0.582802 1.0000\n O O2 1.0 0.125023 0.306882 0.417198 1.0000\n O O3 1.0 0.26625499999999996 0.516037 0.741604 1.0000\n O O4 1.0 0.733745 0.483963 0.258396 1.0000\n O O5 1.0 0.7837489999999999 0.301262 0.545373 1.0000\n O O6 1.0 0.21625100000000003 0.698738 0.454627 1.0000\n O O7 1.0 0.668784 0.960079 0.576082 1.0000\n O O8 1.0 0.331216 0.03992099999999999 0.423918 1.0000\n O O9 1.0 0.6450509999999997 0.737839 0.999313 1.0000\n O O10 1.0 0.354949 0.262161 0.000687 1.0000\n O O11 1.0 0.473417 0.771238 0.272754 1.0000\n O O12 1.0 0.526583 0.228762 0.727246 1.0000\n O O13 1.0 0.131507 0.031179000000000075 0.654051 1.0000\n O O14 1.0 0.071441 0.050383 0.142933 1.0000\n O O15 1.0 0.928559 0.949617 0.857067 1.0000\n O O16 1.0 0.557235 0.133498 0.226213 1.0000\n O O17 1.0 0.442765 0.866502 0.773787 1.0000\n O O18 1.0 0.178883 0.44177 0.183984 1.0000\n O O19 1.0 0.8211169999999999 0.55823 0.816016 1.0000\n O O20 1.0 0.988607 0.282954 0.833041 1.0000\n O O21 1.0 0.011392999999999992 0.717046 0.166959 1.0000\n O O22 1.0 0.2361950000000001 0.7821390000000001 0.9665600000000001 1.0000\n O O23 1.0 0.763805 0.217861 0.03344 1.0000\n O O24 1.0 0.8684929999999998 0.9688210000000004 0.345949 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg3Cr6Fe4O24Se\n_chemical_formula_sum \"Mg3 Cr6 Fe4 O24 Se1\"\n_cell_length_a 6.69328991\n_cell_length_b 8.15055763\n_cell_length_c 9.82946339\n_cell_angle_alpha 104.80703253\n_cell_angle_beta 105.89604363\n_cell_angle_gamma 102.07778496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 4.976131496858276e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.278291 0.290565 0.791017 1.0000\n Mg Mg3 1.0 0.721709 0.709435 0.208983 1.0000\n Cr Cr1 1.0 0.777671 0.3438650000000001 0.728113 1.0000\n Cr Cr2 1.0 0.222329 0.656135 0.271887 1.0000\n Cr Cr3 1.0 0.898145 0.90257 0.668227 1.0000\n Cr Cr4 1.0 0.397988 0.726156 0.869499 1.0000\n Cr Cr5 1.0 0.10185500000000001 0.09743000000000004 0.331773 1.0000\n Cr Cr6 1.0 0.602012 0.273844 0.130501 1.0000\n Fe Fe1 1.0 0.379405 0.954999 0.607992 1.0000\n Fe Fe2 1.0 0.620595 0.045000999999999965 0.392008 1.0000\n Fe Fe3 1.0 0.04507500000000004 0.21158300000000016 0.016161 1.0000\n Fe Fe4 1.0 0.9549249999999998 0.788417 0.983839 1.0000\n O O1 1.0 0.8749769999999999 0.693118 0.582802 1.0000\n O O2 1.0 0.125023 0.306882 0.417198 1.0000\n O O3 1.0 0.26625499999999996 0.516037 0.741604 1.0000\n O O4 1.0 0.733745 0.483963 0.258396 1.0000\n O O5 1.0 0.7837489999999999 0.301262 0.545373 1.0000\n O O6 1.0 0.21625100000000003 0.698738 0.454627 1.0000\n O O7 1.0 0.668784 0.960079 0.576082 1.0000\n O O8 1.0 0.331216 0.03992099999999999 0.423918 1.0000\n O O9 1.0 0.6450509999999997 0.737839 0.999313 1.0000\n O O10 1.0 0.354949 0.262161 0.000687 1.0000\n O O11 1.0 0.473417 0.771238 0.272754 1.0000\n O O12 1.0 0.526583 0.228762 0.727246 1.0000\n O O13 1.0 0.131507 0.031179000000000075 0.654051 1.0000\n O O14 1.0 0.071441 0.050383 0.142933 1.0000\n O O15 1.0 0.928559 0.949617 0.857067 1.0000\n O O16 1.0 0.557235 0.133498 0.226213 1.0000\n O O17 1.0 0.442765 0.866502 0.773787 1.0000\n O O18 1.0 0.178883 0.44177 0.183984 1.0000\n O O19 1.0 0.8211169999999999 0.55823 0.816016 1.0000\n O O20 1.0 0.988607 0.282954 0.833041 1.0000\n O O21 1.0 0.011392999999999992 0.717046 0.166959 1.0000\n O O22 1.0 0.2361950000000001 0.7821390000000001 0.9665600000000001 1.0000\n O O23 1.0 0.763805 0.217861 0.03344 1.0000\n O O24 1.0 0.8684929999999998 0.9688210000000004 0.345949 1.0000\n Se Se1 1.0 0.4276121059999999 0.4621637680000001 0.6784147959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecfd61ae-5fcc-4a3b-b7b5-6dcf6b8c13cd", "mp_id": "mp-770481", "action_prompt": "Insert a Bk atom in the line between atoms at indices 14 and 16, and the inserted atom must be 1.57 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9PO25\n_chemical_formula_sum \"Ta9 P1 O25\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9PO25Bk\n_chemical_formula_sum \"Ta9 P1 O25 Bk1\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n Bk Bk1 1.0 0.6645959747099999 0.43052433181 0.60906483201 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7a3ead9-2e18-47d0-9222-f4f2419cd534", "mp_id": "mp-1193081", "action_prompt": "Insert a Ho atom in the line between atoms at indices 22 and 1, and the inserted atom must be 0.64 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs12Cr4O14\n_chemical_formula_sum \"Cs12 Cr4 O14\"\n_cell_length_a 7.2455194\n_cell_length_b 9.81900027\n_cell_length_c 9.892262060000002\n_cell_angle_alpha 89.99825766\n_cell_angle_beta 90.89857344999999\n_cell_angle_gamma 90.00020682000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62270908 0.28560468999999994 0.71989631 1.0000\n Cs Cs2 1.0 0.8773360199999999 0.7855968299999999 0.78010133 1.0000\n Cs Cs3 1.0 0.37730028 0.71440224 0.28010023 1.0000\n Cs Cs4 1.0 0.12266573 0.21440196 0.21989779000000004 1.0000\n Cs Cs5 1.0 0.25245448 0.9735162799999999 0.54924947 1.0000\n Cs Cs6 1.0 0.24754230999999996 0.4735003 0.9507406999999999 1.0000\n Cs Cs7 1.0 0.74755482 0.02649908 0.45074254999999996 1.0000\n Cs Cs8 1.0 0.75246713 0.52649047 0.0492573 1.0000\n Cs Cs9 1.0 0.37372464 0.8548518599999999 0.915626 1.0000\n Cs Cs10 1.0 0.12628692 0.35484478999999997 0.58438739 1.0000\n Cs Cs11 1.0 0.62628956 0.14514647 0.0843758 1.0000\n Cs Cs12 1.0 0.87370741 0.64515837 0.41562001 1.0000\n Cr Cr1 1.0 0.04534078 0.13357728 0.87233064 1.0000\n Cr Cr2 1.0 0.54531856 0.36643433999999997 0.37234131 1.0000\n Cr Cr3 1.0 0.45467021 0.6335800599999999 0.62766112 1.0000\n Cr Cr4 1.0 0.95466523 0.8664038199999998 0.12767423 1.0000\n O O1 1.0 0.49996158 0.50000664 0.49999759999999993 1.0000\n O O2 1.0 3.202e-05 0.9999771799999999 1.6e-06 1.0000\n O O3 1.0 0.55097324 0.58335469 0.78420196 1.0000\n O O4 1.0 0.94903864 0.08336456999999999 0.7157904399999999 1.0000\n O O5 1.0 0.44901325 0.4166475399999999 0.21580609999999997 1.0000\n O O6 1.0 0.05096202999999999 0.91663258 0.28421509 1.0000\n O O7 1.0 0.5667965 0.7817004799999999 0.56963891 1.0000\n O O8 1.0 0.9332111299999999 0.28170177 0.9303585 1.0000\n O O9 1.0 0.4332021 0.21830836 0.43035283999999996 1.0000\n O O10 1.0 0.06680294 0.7182941999999998 0.06963666 1.0000\n O O11 1.0 0.21465201 0.66105689 0.6382247 1.0000\n O O12 1.0 0.28535524999999995 0.16105585 0.8617794 1.0000\n O O13 1.0 0.78532739 0.33895039 0.36177968 1.0000\n O O14 1.0 0.71463777 0.83894001 0.13821435 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs12Cr4O14Ho\n_chemical_formula_sum \"Cs12 Cr4 O14 Ho1\"\n_cell_length_a 7.2455194\n_cell_length_b 9.81900027\n_cell_length_c 9.892262060000002\n_cell_angle_alpha 89.99825766\n_cell_angle_beta 90.89857344999999\n_cell_angle_gamma 90.00020682000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.62270908 0.28560468999999994 0.71989631 1.0000\n Cs Cs2 1.0 0.8773360199999999 0.7855968299999999 0.78010133 1.0000\n Cs Cs3 1.0 0.37730028 0.71440224 0.28010023 1.0000\n Cs Cs4 1.0 0.12266573 0.21440196 0.21989779000000004 1.0000\n Cs Cs5 1.0 0.25245448 0.9735162799999999 0.54924947 1.0000\n Cs Cs6 1.0 0.24754230999999996 0.4735003 0.9507406999999999 1.0000\n Cs Cs7 1.0 0.74755482 0.02649908 0.45074254999999996 1.0000\n Cs Cs8 1.0 0.75246713 0.52649047 0.0492573 1.0000\n Cs Cs9 1.0 0.37372464 0.8548518599999999 0.915626 1.0000\n Cs Cs10 1.0 0.12628692 0.35484478999999997 0.58438739 1.0000\n Cs Cs11 1.0 0.62628956 0.14514647 0.0843758 1.0000\n Cs Cs12 1.0 0.87370741 0.64515837 0.41562001 1.0000\n Cr Cr1 1.0 0.04534078 0.13357728 0.87233064 1.0000\n Cr Cr2 1.0 0.54531856 0.36643433999999997 0.37234131 1.0000\n Cr Cr3 1.0 0.45467021 0.6335800599999999 0.62766112 1.0000\n Cr Cr4 1.0 0.95466523 0.8664038199999998 0.12767423 1.0000\n O O1 1.0 0.49996158 0.50000664 0.49999759999999993 1.0000\n O O2 1.0 3.202e-05 0.9999771799999999 1.6e-06 1.0000\n O O3 1.0 0.55097324 0.58335469 0.78420196 1.0000\n O O4 1.0 0.94903864 0.08336456999999999 0.7157904399999999 1.0000\n O O5 1.0 0.44901325 0.4166475399999999 0.21580609999999997 1.0000\n O O6 1.0 0.05096202999999999 0.91663258 0.28421509 1.0000\n O O7 1.0 0.5667965 0.7817004799999999 0.56963891 1.0000\n O O8 1.0 0.9332111299999999 0.28170177 0.9303585 1.0000\n O O9 1.0 0.4332021 0.21830836 0.43035283999999996 1.0000\n O O10 1.0 0.06680294 0.7182941999999998 0.06963666 1.0000\n O O11 1.0 0.21465201 0.66105689 0.6382247 1.0000\n O O12 1.0 0.28535524999999995 0.16105585 0.8617794 1.0000\n O O13 1.0 0.78532739 0.33895039 0.36177968 1.0000\n O O14 1.0 0.71463777 0.83894001 0.13821435 1.0000\n Ho Ho1 1.0 0.63232033872 0.7825226098499999 0.61404648062 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cadf1333-f99f-45e3-ab1c-cfda36003a64", "mp_id": "mp-13514", "action_prompt": "Insert a Ta atom in the line between atoms at indices 6 and 8, and the inserted atom must be 3.35 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4B4O12\n_chemical_formula_sum \"Nd4 B4 O12\"\n_cell_length_a 6.29114009\n_cell_length_b 6.5846141\n_cell_length_c 6.572748450000001\n_cell_angle_alpha 93.73771251\n_cell_angle_beta 108.44664408\n_cell_angle_gamma 108.27378549999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.56637727 0.78759532 0.19069145999999998 1.0000\n Nd Nd2 1.0 0.43362272999999996 0.21240468000000004 0.8093085399999999 1.0000\n Nd Nd3 1.0 0.9294982800000001 0.6442914600000001 0.72455385 1.0000\n Nd Nd4 1.0 0.07050172 0.3557085400000001 0.27544614999999995 1.0000\n B B1 1.0 0.496268 0.72258682 0.72253305 1.0000\n B B2 1.0 0.5037320000000001 0.27741318 0.27746694999999993 1.0000\n B B3 1.0 0.027430349999999954 0.79036419 0.24231751 1.0000\n B B4 1.0 0.97256965 0.20963581 0.75768249 1.0000\n O O1 1.0 0.4866983 0.28278216000000006 0.47808277 1.0000\n O O2 1.0 0.5133017 0.71721784 0.52191723 1.0000\n O O3 1.0 0.85243447 0.27997197 0.87357615 1.0000\n O O4 1.0 0.14756553000000006 0.7200280300000002 0.12642285 1.0000\n O O5 1.0 0.62778913 0.16979365 0.20076594999999994 1.0000\n O O6 1.0 0.37221087 0.8302063500000002 0.7992340499999998 1.0000\n O O7 1.0 0.98516935 0.9803156300000001 0.23983368999999996 1.0000\n O O8 1.0 0.014830649999999966 0.019684369999999975 0.7601663099999999 1.0000\n O O9 1.0 0.38174494999999997 0.3820437400000001 0.12933087 1.0000\n O O10 1.0 0.6182550499999999 0.61795626 0.8706691299999999 1.0000\n O O11 1.0 0.08743618 0.35844979 0.64852263 1.0000\n O O12 1.0 0.91256282 0.64155021 0.35147736999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4B4O12Ta\n_chemical_formula_sum \"Nd4 B4 O12 Ta1\"\n_cell_length_a 6.29114009\n_cell_length_b 6.5846141\n_cell_length_c 6.572748450000001\n_cell_angle_alpha 93.73771251\n_cell_angle_beta 108.44664408\n_cell_angle_gamma 108.27378549999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.56637727 0.78759532 0.19069145999999998 1.0000\n Nd Nd2 1.0 0.43362272999999996 0.21240468000000004 0.8093085399999999 1.0000\n Nd Nd3 1.0 0.9294982800000001 0.6442914600000001 0.72455385 1.0000\n Nd Nd4 1.0 0.07050172 0.3557085400000001 0.27544614999999995 1.0000\n B B1 1.0 0.496268 0.72258682 0.72253305 1.0000\n B B2 1.0 0.5037320000000001 0.27741318 0.27746694999999993 1.0000\n B B3 1.0 0.027430349999999954 0.79036419 0.24231751 1.0000\n B B4 1.0 0.97256965 0.20963581 0.75768249 1.0000\n O O1 1.0 0.4866983 0.28278216000000006 0.47808277 1.0000\n O O2 1.0 0.5133017 0.71721784 0.52191723 1.0000\n O O3 1.0 0.85243447 0.27997197 0.87357615 1.0000\n O O4 1.0 0.14756553000000006 0.7200280300000002 0.12642285 1.0000\n O O5 1.0 0.62778913 0.16979365 0.20076594999999994 1.0000\n O O6 1.0 0.37221087 0.8302063500000002 0.7992340499999998 1.0000\n O O7 1.0 0.98516935 0.9803156300000001 0.23983368999999996 1.0000\n O O8 1.0 0.014830649999999966 0.019684369999999975 0.7601663099999999 1.0000\n O O9 1.0 0.38174494999999997 0.3820437400000001 0.12933087 1.0000\n O O10 1.0 0.6182550499999999 0.61795626 0.8706691299999999 1.0000\n O O11 1.0 0.08743618 0.35844979 0.64852263 1.0000\n O O12 1.0 0.91256282 0.64155021 0.35147736999999996 1.0000\n Ta Ta1 1.0 0.33008792905 0.45586763223000004 0.39768681633999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8face1a8-5c3f-48c0-9381-295710e0f04c", "mp_id": "mp-17256", "action_prompt": "Insert a O atom in the line between atoms at indices 17 and 34, and the inserted atom must be 2.87 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Hf6O2F24\n_chemical_formula_sum \"Rb4 Hf6 O2 F24\"\n_cell_length_a 10.8372027\n_cell_length_b 10.837202699999999\n_cell_length_c 10.83720311\n_cell_angle_alpha 41.33193428\n_cell_angle_beta 41.33193428\n_cell_angle_gamma 41.331936770000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Rb Rb2 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n Rb Rb3 1.0 0.13753766999999995 0.13753767 0.13753767 1.0000\n Rb Rb4 1.0 0.86246233 0.8624623300000002 0.8624623299999998 1.0000\n Hf Hf1 1.0 0.57552054 0.57552054 0.02853535 1.0000\n Hf Hf2 1.0 0.028535349999999963 0.57552054 0.57552054 1.0000\n Hf Hf3 1.0 0.57552054 0.028535349999999998 0.57552054 1.0000\n Hf Hf4 1.0 0.4244794600000003 0.9714646499999999 0.4244794599999999 1.0000\n Hf Hf5 1.0 0.97146465 0.42447946 0.4244794599999999 1.0000\n Hf Hf6 1.0 0.4244794599999998 0.42447946000000003 0.9714646499999998 1.0000\n O O1 1.0 0.28800909999999996 0.2880091000000001 0.2880091 1.0000\n O O2 1.0 0.7119908999999999 0.7119909 0.7119908999999999 1.0000\n F F1 1.0 0.37167491000000014 0.70695161 0.7069516099999996 1.0000\n F F2 1.0 0.7069516100000002 0.37167491000000014 0.7069516099999996 1.0000\n F F3 1.0 0.7069516100000001 0.70695161 0.37167491 1.0000\n F F4 1.0 0.6283250900000001 0.29304838999999994 0.29304839 1.0000\n F F5 1.0 0.2930483899999999 0.62832509 0.29304839 1.0000\n F F6 1.0 0.2930483900000001 0.2930483900000001 0.6283250899999997 1.0000\n F F7 1.0 0.08971680000000001 0.59910911 0.08971679999999999 1.0000\n F F8 1.0 0.08971680000000003 0.08971680000000007 0.5991091099999999 1.0000\n F F9 1.0 1.2293464157039232e-16 0.35175336000000007 0.6482466399999998 1.0000\n F F10 1.0 0.35175336 0.64824664 0.0 1.0000\n F F11 1.0 0.6482466400000001 2.171704047490032e-16 0.35175336 1.0000\n F F12 1.0 0.0 0.6482466399999999 0.35175336 1.0000\n F F13 1.0 0.6482466400000001 0.35175335999999996 0.0 1.0000\n F F14 1.0 0.35175336000000007 9.307303060671566e-17 0.6482466399999998 1.0000\n F F15 1.0 0.08059518999999986 0.64894522 0.64894522 1.0000\n F F16 1.0 0.64894522 0.64894522 0.08059519 1.0000\n F F17 1.0 0.64894522 0.08059518999999997 0.64894522 1.0000\n F F18 1.0 0.35105478000000007 0.91940481 0.35105478 1.0000\n F F19 1.0 0.9194048099999999 0.35105478 0.35105478 1.0000\n F F20 1.0 0.35105478000000023 0.3510547800000001 0.9194048099999996 1.0000\n F F21 1.0 0.910283200000001 0.40089089 0.9102831999999998 1.0000\n F F22 1.0 0.4008908900000002 0.9102832 0.9102831999999998 1.0000\n F F23 1.0 0.9102832 0.9102832 0.40089089 1.0000\n F F24 1.0 0.59910911 0.0897168 0.08971679999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Hf6O2F24O\n_chemical_formula_sum \"Rb4 Hf6 O3 F24\"\n_cell_length_a 10.8372027\n_cell_length_b 10.837202699999999\n_cell_length_c 10.83720311\n_cell_angle_alpha 41.33193428\n_cell_angle_beta 41.33193428\n_cell_angle_gamma 41.331936770000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Rb Rb2 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n Rb Rb3 1.0 0.13753766999999995 0.13753767 0.13753767 1.0000\n Rb Rb4 1.0 0.86246233 0.8624623300000002 0.8624623299999998 1.0000\n Hf Hf1 1.0 0.57552054 0.57552054 0.02853535 1.0000\n Hf Hf2 1.0 0.028535349999999963 0.57552054 0.57552054 1.0000\n Hf Hf3 1.0 0.57552054 0.028535349999999998 0.57552054 1.0000\n Hf Hf4 1.0 0.4244794600000003 0.9714646499999999 0.4244794599999999 1.0000\n Hf Hf5 1.0 0.97146465 0.42447946 0.4244794599999999 1.0000\n Hf Hf6 1.0 0.4244794599999998 0.42447946000000003 0.9714646499999998 1.0000\n O O1 1.0 0.28800909999999996 0.2880091000000001 0.2880091 1.0000\n O O2 1.0 0.7119908999999999 0.7119909 0.7119908999999999 1.0000\n F F1 1.0 0.37167491000000014 0.70695161 0.7069516099999996 1.0000\n F F2 1.0 0.7069516100000002 0.37167491000000014 0.7069516099999996 1.0000\n F F3 1.0 0.7069516100000001 0.70695161 0.37167491 1.0000\n F F4 1.0 0.6283250900000001 0.29304838999999994 0.29304839 1.0000\n F F5 1.0 0.2930483899999999 0.62832509 0.29304839 1.0000\n F F6 1.0 0.2930483900000001 0.2930483900000001 0.6283250899999997 1.0000\n F F7 1.0 0.08971680000000001 0.59910911 0.08971679999999999 1.0000\n F F8 1.0 0.08971680000000003 0.08971680000000007 0.5991091099999999 1.0000\n F F9 1.0 1.2293464157039232e-16 0.35175336000000007 0.6482466399999998 1.0000\n F F10 1.0 0.35175336 0.64824664 0.0 1.0000\n F F11 1.0 0.6482466400000001 2.171704047490032e-16 0.35175336 1.0000\n F F12 1.0 0.0 0.6482466399999999 0.35175336 1.0000\n F F13 1.0 0.6482466400000001 0.35175335999999996 0.0 1.0000\n F F14 1.0 0.35175336000000007 9.307303060671566e-17 0.6482466399999998 1.0000\n F F15 1.0 0.08059518999999986 0.64894522 0.64894522 1.0000\n F F16 1.0 0.64894522 0.64894522 0.08059519 1.0000\n F F17 1.0 0.64894522 0.08059518999999997 0.64894522 1.0000\n F F18 1.0 0.35105478000000007 0.91940481 0.35105478 1.0000\n F F19 1.0 0.9194048099999999 0.35105478 0.35105478 1.0000\n F F20 1.0 0.35105478000000023 0.3510547800000001 0.9194048099999996 1.0000\n F F21 1.0 0.910283200000001 0.40089089 0.9102831999999998 1.0000\n F F22 1.0 0.4008908900000002 0.9102832 0.9102831999999998 1.0000\n F F23 1.0 0.9102832 0.9102832 0.40089089 1.0000\n F F24 1.0 0.59910911 0.0897168 0.08971679999999999 1.0000\n O O3 1.0 0.4597017887000001 0.4597017887 0.5669178559999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26371d40-c232-4bc9-a4ef-553a8f7cf1d8", "mp_id": "mp-1221954", "action_prompt": "Insert a Ce atom in the line between atoms at indices 8 and 4, and the inserted atom must be 0.75 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi2ZnO6\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi2ZnO6Ce\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6 Ce1\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n Ce Ce1 1.0 0.8210013520000001 0.382082119 0.184595151 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb728bec-24c4-4892-88c9-4e1529693cc4", "mp_id": "mp-1181584", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 35, and the inserted atom must be 2.30 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural H16C4N16O8\n_chemical_formula_sum \"H16 C4 N16 O8\"\n_cell_length_a 15.64905994\n_cell_length_b 12.69497605\n_cell_length_c 9.453627849999998\n_cell_angle_alpha 88.65347747000001\n_cell_angle_beta 54.19426781999998\n_cell_angle_gamma 37.15225471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09075000000000004 0.03171000000000002 0.11200200000000003 1.0000\n H H2 1.0 0.7655380000000006 0.112002 0.03171 1.0000\n H H3 1.0 0.13799800000000007 0.4844619999999999 0.15925 1.0000\n H H4 1.0 0.21828999999999996 0.15925000000000003 0.484462 1.0000\n H H5 1.0 0.79944 0.31469199999999997 0.231705 1.0000\n H H6 1.0 0.6541640000000001 0.231705 0.314692 1.0000\n H H7 1.0 0.018294999999999968 0.595836 0.45056 1.0000\n H H8 1.0 0.9353080000000006 0.4505599999999997 0.595836 1.0000\n H H9 1.0 0.6995020000000004 0.5674399999999997 0.19864 1.0000\n H H10 1.0 0.5344190000000003 0.19863999999999987 0.56744 1.0000\n H H11 1.0 0.05136000000000006 0.715581 0.550498 1.0000\n H H12 1.0 0.68256 0.550498 0.715581 1.0000\n H H13 1.0 0.9077140000000004 0.4846119999999998 0.065808 1.0000\n H H14 1.0 0.541866 0.065808 0.484612 1.0000\n H H15 1.0 0.1841920000000002 0.7081339999999997 0.342286 1.0000\n H H16 1.0 0.7653880000000008 0.34228599999999965 0.708134 1.0000\n C C1 1.0 0.024084 0.24146 0.07912100000000001 1.0000\n C C2 1.0 0.6553350000000003 0.079121 0.24146 1.0000\n C C3 1.0 0.170879 0.594665 0.22591600000000003 1.0000\n C C4 1.0 0.008540000000000015 0.225916 0.594665 1.0000\n N N1 1.0 0.9595440000000004 0.2004769999999999 0.154596 1.0000\n N N2 1.0 0.6853830000000003 0.15459599999999993 0.200477 1.0000\n N N3 1.0 0.09540399999999992 0.564617 0.290456 1.0000\n N N4 1.0 0.049523000000000005 0.290456 0.564617 1.0000\n N N5 1.0 0.8726340000000007 0.439162 0.108366 1.0000\n N N6 1.0 0.5798380000000003 0.10836599999999999 0.439162 1.0000\n N N7 1.0 0.14163400000000004 0.6701619999999999 0.3773660000000001 1.0000\n N N8 1.0 0.810838 0.377366 0.670162 1.0000\n N N9 1.0 0.251528 0.06098600000000001 0.9743270000000002 1.0000\n N N10 1.0 0.7131600000000006 0.9743269999999997 0.06098600000000001 1.0000\n N N11 1.0 0.27567300000000033 0.5368399999999997 0.998472 1.0000\n N N12 1.0 0.18901400000000038 0.9984719999999997 0.53684 1.0000\n N N13 1.0 0.3010390000000003 0.11676699999999998 0.940594 1.0000\n N N14 1.0 0.6416000000000004 0.9405939999999997 0.116767 1.0000\n N N15 1.0 0.3094060000000005 0.6084 0.948961 1.0000\n N N16 1.0 0.13323300000000002 0.948961 0.6084 1.0000\n O O1 1.0 0.1540670000000002 0.327885 0.992859 1.0000\n O O2 1.0 0.5251890000000001 0.992859 0.327885 1.0000\n O O3 1.0 0.25714100000000023 0.7248109999999997 0.095933 1.0000\n O O4 1.0 0.9221150000000002 0.09593299999999985 0.724811 1.0000\n O O5 1.0 0.5016540000000003 0.9505299999999997 0.858864 1.0000\n O O6 1.0 0.6889530000000003 0.8588639999999996 0.95053 1.0000\n O O7 1.0 0.3911360000000004 0.5610469999999996 0.748346 1.0000\n O O8 1.0 0.2994700000000002 0.7483459999999997 0.561047 1.0000\n", "output": "data_image0\n_chemical_formula_structural H16C4N16O8At\n_chemical_formula_sum \"H16 C4 N16 O8 At1\"\n_cell_length_a 15.64905994\n_cell_length_b 12.69497605\n_cell_length_c 9.453627849999998\n_cell_angle_alpha 88.65347747000001\n_cell_angle_beta 54.19426781999998\n_cell_angle_gamma 37.15225471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09075000000000004 0.03171000000000002 0.11200200000000003 1.0000\n H H2 1.0 0.7655380000000006 0.112002 0.03171 1.0000\n H H3 1.0 0.13799800000000007 0.4844619999999999 0.15925 1.0000\n H H4 1.0 0.21828999999999996 0.15925000000000003 0.484462 1.0000\n H H5 1.0 0.79944 0.31469199999999997 0.231705 1.0000\n H H6 1.0 0.6541640000000001 0.231705 0.314692 1.0000\n H H7 1.0 0.018294999999999968 0.595836 0.45056 1.0000\n H H8 1.0 0.9353080000000006 0.4505599999999997 0.595836 1.0000\n H H9 1.0 0.6995020000000004 0.5674399999999997 0.19864 1.0000\n H H10 1.0 0.5344190000000003 0.19863999999999987 0.56744 1.0000\n H H11 1.0 0.05136000000000006 0.715581 0.550498 1.0000\n H H12 1.0 0.68256 0.550498 0.715581 1.0000\n H H13 1.0 0.9077140000000004 0.4846119999999998 0.065808 1.0000\n H H14 1.0 0.541866 0.065808 0.484612 1.0000\n H H15 1.0 0.1841920000000002 0.7081339999999997 0.342286 1.0000\n H H16 1.0 0.7653880000000008 0.34228599999999965 0.708134 1.0000\n C C1 1.0 0.024084 0.24146 0.07912100000000001 1.0000\n C C2 1.0 0.6553350000000003 0.079121 0.24146 1.0000\n C C3 1.0 0.170879 0.594665 0.22591600000000003 1.0000\n C C4 1.0 0.008540000000000015 0.225916 0.594665 1.0000\n N N1 1.0 0.9595440000000004 0.2004769999999999 0.154596 1.0000\n N N2 1.0 0.6853830000000003 0.15459599999999993 0.200477 1.0000\n N N3 1.0 0.09540399999999992 0.564617 0.290456 1.0000\n N N4 1.0 0.049523000000000005 0.290456 0.564617 1.0000\n N N5 1.0 0.8726340000000007 0.439162 0.108366 1.0000\n N N6 1.0 0.5798380000000003 0.10836599999999999 0.439162 1.0000\n N N7 1.0 0.14163400000000004 0.6701619999999999 0.3773660000000001 1.0000\n N N8 1.0 0.810838 0.377366 0.670162 1.0000\n N N9 1.0 0.251528 0.06098600000000001 0.9743270000000002 1.0000\n N N10 1.0 0.7131600000000006 0.9743269999999997 0.06098600000000001 1.0000\n N N11 1.0 0.27567300000000033 0.5368399999999997 0.998472 1.0000\n N N12 1.0 0.18901400000000038 0.9984719999999997 0.53684 1.0000\n N N13 1.0 0.3010390000000003 0.11676699999999998 0.940594 1.0000\n N N14 1.0 0.6416000000000004 0.9405939999999997 0.116767 1.0000\n N N15 1.0 0.3094060000000005 0.6084 0.948961 1.0000\n N N16 1.0 0.13323300000000002 0.948961 0.6084 1.0000\n O O1 1.0 0.1540670000000002 0.327885 0.992859 1.0000\n O O2 1.0 0.5251890000000001 0.992859 0.327885 1.0000\n O O3 1.0 0.25714100000000023 0.7248109999999997 0.095933 1.0000\n O O4 1.0 0.9221150000000002 0.09593299999999985 0.724811 1.0000\n O O5 1.0 0.5016540000000003 0.9505299999999997 0.858864 1.0000\n O O6 1.0 0.6889530000000003 0.8588639999999996 0.95053 1.0000\n O O7 1.0 0.3911360000000004 0.5610469999999996 0.748346 1.0000\n O O8 1.0 0.2994700000000002 0.7483459999999997 0.561047 1.0000\n At At1 1.0 0.4853516069999999 0.693546217 0.6771030210000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4df8b0f3-14a0-4c48-888f-1a61c92a4f06", "mp_id": "mp-1193732", "action_prompt": "Insert a Gd atom in the line between atoms at indices 17 and 9, and the inserted atom must be 5.21 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Pd2Pb4Cl4O12\n_chemical_formula_sum \"Te4 Pd2 Pb4 Cl4 O12\"\n_cell_length_a 5.554361\n_cell_length_b 8.317594\n_cell_length_c 13.30471562\n_cell_angle_alpha 56.04954906\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.014144 0.7782890000000002 0.9914029999999999 1.0000\n Te Te2 1.0 0.514144 0.22171099999999996 0.508597 1.0000\n Te Te3 1.0 0.985856 0.221711 0.008597 1.0000\n Te Te4 1.0 0.485856 0.7782889999999999 0.491403 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pd Pd2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.540587 0.1519700000000001 0.8028759999999999 1.0000\n Pb Pb2 1.0 0.040587 0.84803 0.697124 1.0000\n Pb Pb3 1.0 0.459413 0.8480300000000001 0.19712399999999997 1.0000\n Pb Pb4 1.0 0.9594130000000001 0.15197 0.302876 1.0000\n Cl Cl1 1.0 0.07941 0.45384 0.685314 1.0000\n Cl Cl2 1.0 0.57941 0.5461600000000001 0.814686 1.0000\n Cl Cl3 1.0 0.9205899999999999 0.54616 0.314686 1.0000\n Cl Cl4 1.0 0.4205900000000001 0.45384 0.185314 1.0000\n O O1 1.0 0.855529 0.9323799999999999 0.838443 1.0000\n O O2 1.0 0.355529 0.06761999999999996 0.661557 1.0000\n O O3 1.0 0.144471 0.06761999999999999 0.161557 1.0000\n O O4 1.0 0.644471 0.93238 0.338443 1.0000\n O O5 1.0 0.204168 0.669813 0.9218639999999999 1.0000\n O O6 1.0 0.704168 0.33018699999999995 0.578136 1.0000\n O O7 1.0 0.795832 0.330187 0.078136 1.0000\n O O8 1.0 0.295832 0.669813 0.421864 1.0000\n O O9 1.0 0.24814499999999998 0.956407 0.97791 1.0000\n O O10 1.0 0.748145 0.04359299999999999 0.52209 1.0000\n O O11 1.0 0.751855 0.04359300000000001 0.02209 1.0000\n O O12 1.0 0.251855 0.956407 0.47791 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Pd2Pb4Cl4O12Gd\n_chemical_formula_sum \"Te4 Pd2 Pb4 Cl4 O12 Gd1\"\n_cell_length_a 5.554361\n_cell_length_b 8.317594\n_cell_length_c 13.30471562\n_cell_angle_alpha 56.04954906\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.014144 0.7782890000000002 0.9914029999999999 1.0000\n Te Te2 1.0 0.514144 0.22171099999999996 0.508597 1.0000\n Te Te3 1.0 0.985856 0.221711 0.008597 1.0000\n Te Te4 1.0 0.485856 0.7782889999999999 0.491403 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pd Pd2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.540587 0.1519700000000001 0.8028759999999999 1.0000\n Pb Pb2 1.0 0.040587 0.84803 0.697124 1.0000\n Pb Pb3 1.0 0.459413 0.8480300000000001 0.19712399999999997 1.0000\n Pb Pb4 1.0 0.9594130000000001 0.15197 0.302876 1.0000\n Cl Cl1 1.0 0.07941 0.45384 0.685314 1.0000\n Cl Cl2 1.0 0.57941 0.5461600000000001 0.814686 1.0000\n Cl Cl3 1.0 0.9205899999999999 0.54616 0.314686 1.0000\n Cl Cl4 1.0 0.4205900000000001 0.45384 0.185314 1.0000\n O O1 1.0 0.855529 0.9323799999999999 0.838443 1.0000\n O O2 1.0 0.355529 0.06761999999999996 0.661557 1.0000\n O O3 1.0 0.144471 0.06761999999999999 0.161557 1.0000\n O O4 1.0 0.644471 0.93238 0.338443 1.0000\n O O5 1.0 0.204168 0.669813 0.9218639999999999 1.0000\n O O6 1.0 0.704168 0.33018699999999995 0.578136 1.0000\n O O7 1.0 0.795832 0.330187 0.078136 1.0000\n O O8 1.0 0.295832 0.669813 0.421864 1.0000\n O O9 1.0 0.24814499999999998 0.956407 0.97791 1.0000\n O O10 1.0 0.748145 0.04359299999999999 0.52209 1.0000\n O O11 1.0 0.751855 0.04359300000000001 0.02209 1.0000\n O O12 1.0 0.251855 0.956407 0.47791 1.0000\n Gd Gd1 1.0 0.879417732 0.35019413999999993 0.311910018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07b434e3-67f2-4159-85b0-43f2c775e4ba", "mp_id": "mp-29829", "action_prompt": "Insert a Tm atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.23 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Au4S4\n_chemical_formula_sum \"Li4 Au4 S4\"\n_cell_length_a 6.36289158\n_cell_length_b 6.36289199\n_cell_length_c 7.21163204\n_cell_angle_alpha 116.47822777999998\n_cell_angle_beta 116.47822393999999\n_cell_angle_gamma 89.38917855000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7742977799999998 0.52429778 0.04859456 1.0000\n Li Li2 1.0 0.47570222 0.22570222 0.45140544 1.0000\n Li Li3 1.0 0.22570221999999998 0.47570222 0.95140544 1.0000\n Li Li4 1.0 0.52429778 0.7742977799999998 0.54859456 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Au Au2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Au Au3 1.0 0.0 0.0 0.0 1.0000\n Au Au4 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.5870815200000001 0.41291848 0.25 1.0000\n S S2 1.0 0.83708152 0.16291847999999998 0.7499999999999999 1.0000\n S S3 1.0 0.16291848 0.8370815199999999 0.25 1.0000\n S S4 1.0 0.41291847999999987 0.5870815199999999 0.7499999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Au4S4Tm\n_chemical_formula_sum \"Li4 Au4 S4 Tm1\"\n_cell_length_a 6.36289158\n_cell_length_b 6.36289199\n_cell_length_c 7.21163204\n_cell_angle_alpha 116.47822777999998\n_cell_angle_beta 116.47822393999999\n_cell_angle_gamma 89.38917855000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7742977799999998 0.52429778 0.04859456 1.0000\n Li Li2 1.0 0.47570222 0.22570222 0.45140544 1.0000\n Li Li3 1.0 0.22570221999999998 0.47570222 0.95140544 1.0000\n Li Li4 1.0 0.52429778 0.7742977799999998 0.54859456 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Au Au2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Au Au3 1.0 0.0 0.0 0.0 1.0000\n Au Au4 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.5870815200000001 0.41291848 0.25 1.0000\n S S2 1.0 0.83708152 0.16291847999999998 0.7499999999999999 1.0000\n S S3 1.0 0.16291848 0.8370815199999999 0.25 1.0000\n S S4 1.0 0.41291847999999987 0.5870815199999999 0.7499999999999999 1.0000\n Tm Tm1 1.0 0.19598931463999997 0.09298931464 0.18597904127999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f012a559-8a01-40cb-9d7e-7755e96288b3", "mp_id": "mp-1031226", "action_prompt": "Insert a Na atom in the line between atoms at indices 1 and 5, and the inserted atom must be 0.49 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbMg6TiO8\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbMg6TiO8Na\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8 Na1\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na1 1.0 0.03948720945 0.4999999999999999 0.42249999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "153d2681-e56d-437a-8fc6-af38fa2a7117", "mp_id": "mp-29226", "action_prompt": "Insert a Np atom in the line between atoms at indices 41 and 9, and the inserted atom must be 4.47 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca9Ga12O27\n_chemical_formula_sum \"Ca9 Ga12 O27\"\n_cell_length_a 11.05868684\n_cell_length_b 11.058686840000002\n_cell_length_c 5.32453866\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.92564392000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.99648114 1.0000\n Ca Ca2 1.0 0.5979135999999999 0.40208639999999995 0.09077545000000001 1.0000\n Ca Ca3 1.0 0.4020864 0.5979136 0.09077545000000001 1.0000\n Ca Ca4 1.0 0.66052229 0.08029592 0.03384515 1.0000\n Ca Ca5 1.0 0.33947770999999993 0.91970408 0.03384515 1.0000\n Ca Ca6 1.0 0.91970408 0.33947771 0.03384515 1.0000\n Ca Ca7 1.0 0.08029591999999997 0.66052229 0.03384515 1.0000\n Ca Ca8 1.0 0.76005609 0.76005609 0.048021470000000004 1.0000\n Ca Ca9 1.0 0.23994391 0.23994391000000004 0.048021470000000004 1.0000\n Ga Ga1 1.0 0.014526249999999994 0.20296682999999996 0.51099411 1.0000\n Ga Ga2 1.0 0.20296683 0.014526249999999997 0.51099411 1.0000\n Ga Ga3 1.0 0.79703317 0.9854737499999999 0.51099411 1.0000\n Ga Ga4 1.0 0.98547375 0.79703317 0.51099411 1.0000\n Ga Ga5 1.0 0.46492351 0.13425731 0.56017981 1.0000\n Ga Ga6 1.0 0.53507649 0.86574269 0.56017981 1.0000\n Ga Ga7 1.0 0.86574269 0.53507649 0.56017981 1.0000\n Ga Ga8 1.0 0.13425731 0.46492351 0.56017981 1.0000\n Ga Ga9 1.0 0.6121026799999999 0.61210268 0.60745548 1.0000\n Ga Ga10 1.0 0.38789732 0.38789732 0.60745548 1.0000\n Ga Ga11 1.0 0.7376314399999999 0.26236856 0.52754177 1.0000\n Ga Ga12 1.0 0.26236856 0.7376314399999999 0.52754177 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.75626903 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.75626903 1.0000\n O O3 1.0 0.24532583 0.41576057 0.77445076 1.0000\n O O4 1.0 0.75467417 0.58423943 0.77445076 1.0000\n O O5 1.0 0.58423943 0.75467417 0.77445076 1.0000\n O O6 1.0 0.41576056999999994 0.24532583 0.77445076 1.0000\n O O7 1.0 0.27172336 0.72827664 0.8645613800000002 1.0000\n O O8 1.0 0.72827664 0.27172336 0.8645613800000002 1.0000\n O O9 1.0 0.97645948 0.7967148299999999 0.8468636100000001 1.0000\n O O10 1.0 0.02354052 0.20328517 0.8468636100000001 1.0000\n O O11 1.0 0.20328517 0.02354052 0.8468636100000001 1.0000\n O O12 1.0 0.79671483 0.97645948 0.8468636100000001 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999999 0.77585132 1.0000\n O O14 1.0 0.06767905 0.34631324 0.33651489000000007 1.0000\n O O15 1.0 0.9323209499999999 0.65368676 0.33651489000000007 1.0000\n O O16 1.0 0.65368676 0.9323209499999999 0.33651489000000007 1.0000\n O O17 1.0 0.34631324 0.06767905 0.33651489000000007 1.0000\n O O18 1.0 0.15424863999999996 0.84575136 0.39951777 1.0000\n O O19 1.0 0.8457513599999998 0.15424864 0.39951777 1.0000\n O O20 1.0 0.20419306 0.59467479 0.35924014 1.0000\n O O21 1.0 0.7958069399999997 0.40532521 0.35924014 1.0000\n O O22 1.0 0.6088566699999999 0.60885667 0.26790175000000005 1.0000\n O O23 1.0 0.39114333 0.39114333 0.26790175000000005 1.0000\n O O24 1.0 0.89789792 0.8978979199999999 0.33915272 1.0000\n O O25 1.0 0.10210208 0.10210208 0.33915272 1.0000\n O O26 1.0 0.59467479 0.20419305999999998 0.35924014 1.0000\n O O27 1.0 0.4053252099999999 0.79580694 0.35924014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca9Ga12O27Np\n_chemical_formula_sum \"Ca9 Ga12 O27 Np1\"\n_cell_length_a 11.05868684\n_cell_length_b 11.058686840000002\n_cell_length_c 5.32453866\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.92564392000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.99648114 1.0000\n Ca Ca2 1.0 0.5979135999999999 0.40208639999999995 0.09077545000000001 1.0000\n Ca Ca3 1.0 0.4020864 0.5979136 0.09077545000000001 1.0000\n Ca Ca4 1.0 0.66052229 0.08029592 0.03384515 1.0000\n Ca Ca5 1.0 0.33947770999999993 0.91970408 0.03384515 1.0000\n Ca Ca6 1.0 0.91970408 0.33947771 0.03384515 1.0000\n Ca Ca7 1.0 0.08029591999999997 0.66052229 0.03384515 1.0000\n Ca Ca8 1.0 0.76005609 0.76005609 0.048021470000000004 1.0000\n Ca Ca9 1.0 0.23994391 0.23994391000000004 0.048021470000000004 1.0000\n Ga Ga1 1.0 0.014526249999999994 0.20296682999999996 0.51099411 1.0000\n Ga Ga2 1.0 0.20296683 0.014526249999999997 0.51099411 1.0000\n Ga Ga3 1.0 0.79703317 0.9854737499999999 0.51099411 1.0000\n Ga Ga4 1.0 0.98547375 0.79703317 0.51099411 1.0000\n Ga Ga5 1.0 0.46492351 0.13425731 0.56017981 1.0000\n Ga Ga6 1.0 0.53507649 0.86574269 0.56017981 1.0000\n Ga Ga7 1.0 0.86574269 0.53507649 0.56017981 1.0000\n Ga Ga8 1.0 0.13425731 0.46492351 0.56017981 1.0000\n Ga Ga9 1.0 0.6121026799999999 0.61210268 0.60745548 1.0000\n Ga Ga10 1.0 0.38789732 0.38789732 0.60745548 1.0000\n Ga Ga11 1.0 0.7376314399999999 0.26236856 0.52754177 1.0000\n Ga Ga12 1.0 0.26236856 0.7376314399999999 0.52754177 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.75626903 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.75626903 1.0000\n O O3 1.0 0.24532583 0.41576057 0.77445076 1.0000\n O O4 1.0 0.75467417 0.58423943 0.77445076 1.0000\n O O5 1.0 0.58423943 0.75467417 0.77445076 1.0000\n O O6 1.0 0.41576056999999994 0.24532583 0.77445076 1.0000\n O O7 1.0 0.27172336 0.72827664 0.8645613800000002 1.0000\n O O8 1.0 0.72827664 0.27172336 0.8645613800000002 1.0000\n O O9 1.0 0.97645948 0.7967148299999999 0.8468636100000001 1.0000\n O O10 1.0 0.02354052 0.20328517 0.8468636100000001 1.0000\n O O11 1.0 0.20328517 0.02354052 0.8468636100000001 1.0000\n O O12 1.0 0.79671483 0.97645948 0.8468636100000001 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999999 0.77585132 1.0000\n O O14 1.0 0.06767905 0.34631324 0.33651489000000007 1.0000\n O O15 1.0 0.9323209499999999 0.65368676 0.33651489000000007 1.0000\n O O16 1.0 0.65368676 0.9323209499999999 0.33651489000000007 1.0000\n O O17 1.0 0.34631324 0.06767905 0.33651489000000007 1.0000\n O O18 1.0 0.15424863999999996 0.84575136 0.39951777 1.0000\n O O19 1.0 0.8457513599999998 0.15424864 0.39951777 1.0000\n O O20 1.0 0.20419306 0.59467479 0.35924014 1.0000\n O O21 1.0 0.7958069399999997 0.40532521 0.35924014 1.0000\n O O22 1.0 0.6088566699999999 0.60885667 0.26790175000000005 1.0000\n O O23 1.0 0.39114333 0.39114333 0.26790175000000005 1.0000\n O O24 1.0 0.89789792 0.8978979199999999 0.33915272 1.0000\n O O25 1.0 0.10210208 0.10210208 0.33915272 1.0000\n O O26 1.0 0.59467479 0.20419305999999998 0.35924014 1.0000\n O O27 1.0 0.4053252099999999 0.79580694 0.35924014 1.0000\n Np Np1 1.0 0.39110354257999985 0.30050356916 0.43784869645999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78befe3e-c301-4ac7-b602-90e96043e29e", "mp_id": "mp-531661", "action_prompt": "Insert a Lu atom in the line between atoms at indices 41 and 17, and the inserted atom must be 1.21 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd10Ti12O39\n_chemical_formula_sum \"Nd10 Ti12 O39\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd10Ti12O39Lu\n_chemical_formula_sum \"Nd10 Ti12 O39 Lu1\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n Lu Lu1 1.0 0.5284634789999999 0.8591765280000001 0.696901009 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c459b4c-6976-482e-862f-78e116fa42c6", "mp_id": "mp-27330", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 7, and the inserted atom must be 0.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La3Os2O10\n_chemical_formula_sum \"La3 Os2 O10\"\n_cell_length_a 5.62184173\n_cell_length_b 5.62184182\n_cell_length_c 6.940714679999999\n_cell_angle_alpha 107.87126291\n_cell_angle_beta 107.8712631\n_cell_angle_gamma 90.60547313999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La2 1.0 0.75788159 0.24211841 0.49999999999999994 1.0000\n La La3 1.0 0.24211840999999998 0.75788159 0.49999999999999994 1.0000\n Os Os1 1.0 0.8681974 0.8681974000000002 0.8239149600000002 1.0000\n Os Os2 1.0 0.1318026 0.13180260000000002 0.17608504 1.0000\n O O1 1.0 0.17490695999999997 0.17490696000000008 0.47682832 1.0000\n O O2 1.0 0.82509304 0.8250930400000002 0.52317168 1.0000\n O O3 1.0 0.40343783 0.4034378300000001 0.2830436 1.0000\n O O4 1.0 0.59656217 0.59656217 0.7169564 1.0000\n O O5 1.0 0.09905153000000001 0.62355251 0.78921577 1.0000\n O O6 1.0 0.14151384 0.14151384 0.89315738 1.0000\n O O7 1.0 0.85848616 0.85848616 0.10684262 1.0000\n O O8 1.0 0.62355251 0.09905153 0.78921577 1.0000\n O O9 1.0 0.9009484700000001 0.3764474900000001 0.21078423000000004 1.0000\n O O10 1.0 0.37644749000000005 0.90094847 0.21078423000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural La3Os2O10La\n_chemical_formula_sum \"La4 Os2 O10\"\n_cell_length_a 5.62184173\n_cell_length_b 5.62184182\n_cell_length_c 6.940714679999999\n_cell_angle_alpha 107.87126291\n_cell_angle_beta 107.8712631\n_cell_angle_gamma 90.60547313999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La2 1.0 0.75788159 0.24211841 0.49999999999999994 1.0000\n La La3 1.0 0.24211840999999998 0.75788159 0.49999999999999994 1.0000\n Os Os1 1.0 0.8681974 0.8681974000000002 0.8239149600000002 1.0000\n Os Os2 1.0 0.1318026 0.13180260000000002 0.17608504 1.0000\n O O1 1.0 0.17490695999999997 0.17490696000000008 0.47682832 1.0000\n O O2 1.0 0.82509304 0.8250930400000002 0.52317168 1.0000\n O O3 1.0 0.40343783 0.4034378300000001 0.2830436 1.0000\n O O4 1.0 0.59656217 0.59656217 0.7169564 1.0000\n O O5 1.0 0.09905153000000001 0.62355251 0.78921577 1.0000\n O O6 1.0 0.14151384 0.14151384 0.89315738 1.0000\n O O7 1.0 0.85848616 0.85848616 0.10684262 1.0000\n O O8 1.0 0.62355251 0.09905153 0.78921577 1.0000\n O O9 1.0 0.9009484700000001 0.3764474900000001 0.21078423000000004 1.0000\n O O10 1.0 0.37644749000000005 0.90094847 0.21078423000000004 1.0000\n La La4 1.0 0.4730591545699999 0.47305915457 0.07896916440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac0b5a01-50da-42cd-a59c-944bf9ee24ba", "mp_id": "mp-685992", "action_prompt": "Insert a Te atom in the line between atoms at indices 4 and 26, and the inserted atom must be 1.33 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr4Cl16\n_chemical_formula_sum \"Li8 Cr4 Cl16\"\n_cell_length_a 7.228764\n_cell_length_b 7.42284197\n_cell_length_c 12.83742393\n_cell_angle_alpha 78.00485524\n_cell_angle_beta 74.78317196\n_cell_angle_gamma 62.50011299999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.15750699999999995 0.17789800000000006 0.949122 1.0000\n Li Li2 1.0 0.7387830000000001 0.7524220000000001 0.256573 1.0000\n Li Li3 1.0 0.03201899999999999 0.49164500000000017 0.49501599999999996 1.0000\n Li Li4 1.0 0.7445209999999999 0.7777140000000002 0.742205 1.0000\n Li Li5 1.0 0.253967 0.7625640000000001 0.244581 1.0000\n Li Li6 1.0 0.49069300000000027 0.03347700000000001 0.4798839999999999 1.0000\n Li Li7 1.0 0.016828999999999903 0.9837950000000003 0.502185 1.0000\n Li Li8 1.0 0.25882400000000005 0.242325 0.24918799999999997 1.0000\n Cr Cr1 1.0 0.7503990000000001 0.2459510000000001 0.7457469999999999 1.0000\n Cr Cr2 1.0 0.24768699999999993 0.7525840000000003 0.7463519999999999 1.0000\n Cr Cr3 1.0 0.4870560000000001 0.49608300000000005 0.009139 1.0000\n Cr Cr4 1.0 0.7501739999999999 0.255156 0.250159 1.0000\n Cl Cl1 1.0 0.3542450000000004 0.384596 0.8946199999999997 1.0000\n Cl Cl2 1.0 0.6137050000000006 0.585611 0.647824 1.0000\n Cl Cl3 1.0 0.8255590000000006 0.3901780000000002 0.8758689999999999 1.0000\n Cl Cl4 1.0 0.37509499999999996 0.871349 0.859892 1.0000\n Cl Cl5 1.0 0.8798580000000004 0.8384190000000004 0.392341 1.0000\n Cl Cl6 1.0 0.11802899999999995 0.647687 0.629571 1.0000\n Cl Cl7 1.0 0.888691 0.9156520000000002 0.848543 1.0000\n Cl Cl8 1.0 0.649046 0.110924 0.629075 1.0000\n Cl Cl9 1.0 0.10813600000000002 0.11210600000000004 0.141061 1.0000\n Cl Cl10 1.0 0.36807700000000015 0.8925500000000003 0.36658 1.0000\n Cl Cl11 1.0 0.8759470000000001 0.38048700000000013 0.360254 1.0000\n Cl Cl12 1.0 0.13472499999999996 0.15057800000000007 0.602853 1.0000\n Cl Cl13 1.0 0.6408760000000003 0.10631400000000002 0.144599 1.0000\n Cl Cl14 1.0 0.40372000000000036 0.365407 0.370206 1.0000\n Cl Cl15 1.0 0.15568199999999996 0.592349 0.136949 1.0000\n Cl Cl16 1.0 0.617651 0.6216790000000003 0.11711299999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr4Cl16Te\n_chemical_formula_sum \"Li8 Cr4 Cl16 Te1\"\n_cell_length_a 7.228764\n_cell_length_b 7.42284197\n_cell_length_c 12.83742393\n_cell_angle_alpha 78.00485524\n_cell_angle_beta 74.78317196\n_cell_angle_gamma 62.50011299999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.15750699999999995 0.17789800000000006 0.949122 1.0000\n Li Li2 1.0 0.7387830000000001 0.7524220000000001 0.256573 1.0000\n Li Li3 1.0 0.03201899999999999 0.49164500000000017 0.49501599999999996 1.0000\n Li Li4 1.0 0.7445209999999999 0.7777140000000002 0.742205 1.0000\n Li Li5 1.0 0.253967 0.7625640000000001 0.244581 1.0000\n Li Li6 1.0 0.49069300000000027 0.03347700000000001 0.4798839999999999 1.0000\n Li Li7 1.0 0.016828999999999903 0.9837950000000003 0.502185 1.0000\n Li Li8 1.0 0.25882400000000005 0.242325 0.24918799999999997 1.0000\n Cr Cr1 1.0 0.7503990000000001 0.2459510000000001 0.7457469999999999 1.0000\n Cr Cr2 1.0 0.24768699999999993 0.7525840000000003 0.7463519999999999 1.0000\n Cr Cr3 1.0 0.4870560000000001 0.49608300000000005 0.009139 1.0000\n Cr Cr4 1.0 0.7501739999999999 0.255156 0.250159 1.0000\n Cl Cl1 1.0 0.3542450000000004 0.384596 0.8946199999999997 1.0000\n Cl Cl2 1.0 0.6137050000000006 0.585611 0.647824 1.0000\n Cl Cl3 1.0 0.8255590000000006 0.3901780000000002 0.8758689999999999 1.0000\n Cl Cl4 1.0 0.37509499999999996 0.871349 0.859892 1.0000\n Cl Cl5 1.0 0.8798580000000004 0.8384190000000004 0.392341 1.0000\n Cl Cl6 1.0 0.11802899999999995 0.647687 0.629571 1.0000\n Cl Cl7 1.0 0.888691 0.9156520000000002 0.848543 1.0000\n Cl Cl8 1.0 0.649046 0.110924 0.629075 1.0000\n Cl Cl9 1.0 0.10813600000000002 0.11210600000000004 0.141061 1.0000\n Cl Cl10 1.0 0.36807700000000015 0.8925500000000003 0.36658 1.0000\n Cl Cl11 1.0 0.8759470000000001 0.38048700000000013 0.360254 1.0000\n Cl Cl12 1.0 0.13472499999999996 0.15057800000000007 0.602853 1.0000\n Cl Cl13 1.0 0.6408760000000003 0.10631400000000002 0.144599 1.0000\n Cl Cl14 1.0 0.40372000000000036 0.365407 0.370206 1.0000\n Cl Cl15 1.0 0.15568199999999996 0.592349 0.136949 1.0000\n Cl Cl16 1.0 0.617651 0.6216790000000003 0.11711299999999998 1.0000\n Te Te1 1.0 0.20079481500000002 0.670477685 0.186352088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "379c3b2a-e95b-4fcb-a1cc-b283c0fd251c", "mp_id": "mp-1198379", "action_prompt": "Insert a At atom in the line between atoms at indices 40 and 45, and the inserted atom must be 4.72 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Cl8O40\n_chemical_formula_sum \"U8 Cl8 O40\"\n_cell_length_a 5.916021\n_cell_length_b 11.02909539\n_cell_length_c 19.22433123\n_cell_angle_alpha 103.30643445999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.800021 0.025977000000000004 0.169474 1.0000\n U U2 1.0 0.6999790000000001 0.525977 0.669474 1.0000\n U U3 1.0 0.199979 0.974023 0.830526 1.0000\n U U4 1.0 0.300021 0.474023 0.33052600000000004 1.0000\n U U5 1.0 0.09984100000000001 0.99166 0.316688 1.0000\n U U6 1.0 0.400159 0.49166 0.816688 1.0000\n U U7 1.0 0.900159 0.00834000000000004 0.6833120000000001 1.0000\n U U8 1.0 0.599841 0.50834 0.183312 1.0000\n Cl Cl1 1.0 0.394999 0.16902400000000004 0.066635 1.0000\n Cl Cl2 1.0 0.105001 0.669024 0.566635 1.0000\n Cl Cl3 1.0 0.605001 0.8309760000000003 0.9333650000000001 1.0000\n Cl Cl4 1.0 0.894999 0.330976 0.43336500000000006 1.0000\n Cl Cl5 1.0 0.907128 0.744095 0.424865 1.0000\n Cl Cl6 1.0 0.592872 0.24409500000000015 0.9248650000000002 1.0000\n Cl Cl7 1.0 0.092872 0.2559050000000001 0.575135 1.0000\n Cl Cl8 1.0 0.407128 0.7559050000000002 0.07513500000000001 1.0000\n O O1 1.0 0.10176 0.077319 0.22773400000000002 1.0000\n O O2 1.0 0.39824 0.577319 0.727734 1.0000\n O O3 1.0 0.8982400000000001 0.922681 0.7722660000000001 1.0000\n O O4 1.0 0.60176 0.422681 0.272266 1.0000\n O O5 1.0 0.812259 0.9339400000000001 0.257715 1.0000\n O O6 1.0 0.687741 0.4339400000000001 0.7577150000000001 1.0000\n O O7 1.0 0.187741 0.06605999999999997 0.742285 1.0000\n O O8 1.0 0.312259 0.56606 0.242285 1.0000\n O O9 1.0 0.627791 0.14952 0.22112400000000001 1.0000\n O O10 1.0 0.872209 0.64952 0.721124 1.0000\n O O11 1.0 0.372209 0.85048 0.778876 1.0000\n O O12 1.0 0.127791 0.35047999999999996 0.278876 1.0000\n O O13 1.0 0.9494570000000001 0.9119340000000001 0.10103700000000002 1.0000\n O O14 1.0 0.550543 0.411934 0.601037 1.0000\n O O15 1.0 0.050543 0.088066 0.898963 1.0000\n O O16 1.0 0.449457 0.588066 0.39896300000000007 1.0000\n O O17 1.0 0.915665 0.106744 0.379983 1.0000\n O O18 1.0 0.584335 0.606744 0.879983 1.0000\n O O19 1.0 0.084335 0.893256 0.620017 1.0000\n O O20 1.0 0.415665 0.393256 0.12001700000000001 1.0000\n O O21 1.0 0.224637 0.839167 0.274607 1.0000\n O O22 1.0 0.275363 0.339167 0.774607 1.0000\n O O23 1.0 0.775363 0.1608330000000001 0.725393 1.0000\n O O24 1.0 0.724637 0.660833 0.225393 1.0000\n O O25 1.0 0.46742 0.870464 0.131111 1.0000\n O O26 1.0 0.03258 0.370464 0.631111 1.0000\n O O27 1.0 0.53258 0.129536 0.868889 1.0000\n O O28 1.0 0.9674200000000001 0.629536 0.368889 1.0000\n O O29 1.0 0.628979 0.09866800000000002 0.067059 1.0000\n O O30 1.0 0.871021 0.598668 0.567059 1.0000\n O O31 1.0 0.371021 0.9013320000000001 0.932941 1.0000\n O O32 1.0 0.128979 0.401332 0.4329410000000001 1.0000\n O O33 1.0 0.343827 0.08970799999999998 0.359561 1.0000\n O O34 1.0 0.156173 0.589708 0.8595610000000001 1.0000\n O O35 1.0 0.656173 0.9102920000000001 0.6404390000000001 1.0000\n O O36 1.0 0.843827 0.410292 0.140439 1.0000\n O O37 1.0 0.027602 0.8621340000000002 0.421243 1.0000\n O O38 1.0 0.47239799999999993 0.36213400000000023 0.9212430000000001 1.0000\n O O39 1.0 0.972398 0.13786600000000004 0.5787570000000001 1.0000\n O O40 1.0 0.527602 0.637866 0.078757 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Cl8O40At\n_chemical_formula_sum \"U8 Cl8 O40 At1\"\n_cell_length_a 5.916021\n_cell_length_b 11.02909539\n_cell_length_c 19.22433123\n_cell_angle_alpha 103.30643445999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.800021 0.025977000000000004 0.169474 1.0000\n U U2 1.0 0.6999790000000001 0.525977 0.669474 1.0000\n U U3 1.0 0.199979 0.974023 0.830526 1.0000\n U U4 1.0 0.300021 0.474023 0.33052600000000004 1.0000\n U U5 1.0 0.09984100000000001 0.99166 0.316688 1.0000\n U U6 1.0 0.400159 0.49166 0.816688 1.0000\n U U7 1.0 0.900159 0.00834000000000004 0.6833120000000001 1.0000\n U U8 1.0 0.599841 0.50834 0.183312 1.0000\n Cl Cl1 1.0 0.394999 0.16902400000000004 0.066635 1.0000\n Cl Cl2 1.0 0.105001 0.669024 0.566635 1.0000\n Cl Cl3 1.0 0.605001 0.8309760000000003 0.9333650000000001 1.0000\n Cl Cl4 1.0 0.894999 0.330976 0.43336500000000006 1.0000\n Cl Cl5 1.0 0.907128 0.744095 0.424865 1.0000\n Cl Cl6 1.0 0.592872 0.24409500000000015 0.9248650000000002 1.0000\n Cl Cl7 1.0 0.092872 0.2559050000000001 0.575135 1.0000\n Cl Cl8 1.0 0.407128 0.7559050000000002 0.07513500000000001 1.0000\n O O1 1.0 0.10176 0.077319 0.22773400000000002 1.0000\n O O2 1.0 0.39824 0.577319 0.727734 1.0000\n O O3 1.0 0.8982400000000001 0.922681 0.7722660000000001 1.0000\n O O4 1.0 0.60176 0.422681 0.272266 1.0000\n O O5 1.0 0.812259 0.9339400000000001 0.257715 1.0000\n O O6 1.0 0.687741 0.4339400000000001 0.7577150000000001 1.0000\n O O7 1.0 0.187741 0.06605999999999997 0.742285 1.0000\n O O8 1.0 0.312259 0.56606 0.242285 1.0000\n O O9 1.0 0.627791 0.14952 0.22112400000000001 1.0000\n O O10 1.0 0.872209 0.64952 0.721124 1.0000\n O O11 1.0 0.372209 0.85048 0.778876 1.0000\n O O12 1.0 0.127791 0.35047999999999996 0.278876 1.0000\n O O13 1.0 0.9494570000000001 0.9119340000000001 0.10103700000000002 1.0000\n O O14 1.0 0.550543 0.411934 0.601037 1.0000\n O O15 1.0 0.050543 0.088066 0.898963 1.0000\n O O16 1.0 0.449457 0.588066 0.39896300000000007 1.0000\n O O17 1.0 0.915665 0.106744 0.379983 1.0000\n O O18 1.0 0.584335 0.606744 0.879983 1.0000\n O O19 1.0 0.084335 0.893256 0.620017 1.0000\n O O20 1.0 0.415665 0.393256 0.12001700000000001 1.0000\n O O21 1.0 0.224637 0.839167 0.274607 1.0000\n O O22 1.0 0.275363 0.339167 0.774607 1.0000\n O O23 1.0 0.775363 0.1608330000000001 0.725393 1.0000\n O O24 1.0 0.724637 0.660833 0.225393 1.0000\n O O25 1.0 0.46742 0.870464 0.131111 1.0000\n O O26 1.0 0.03258 0.370464 0.631111 1.0000\n O O27 1.0 0.53258 0.129536 0.868889 1.0000\n O O28 1.0 0.9674200000000001 0.629536 0.368889 1.0000\n O O29 1.0 0.628979 0.09866800000000002 0.067059 1.0000\n O O30 1.0 0.871021 0.598668 0.567059 1.0000\n O O31 1.0 0.371021 0.9013320000000001 0.932941 1.0000\n O O32 1.0 0.128979 0.401332 0.4329410000000001 1.0000\n O O33 1.0 0.343827 0.08970799999999998 0.359561 1.0000\n O O34 1.0 0.156173 0.589708 0.8595610000000001 1.0000\n O O35 1.0 0.656173 0.9102920000000001 0.6404390000000001 1.0000\n O O36 1.0 0.843827 0.410292 0.140439 1.0000\n O O37 1.0 0.027602 0.8621340000000002 0.421243 1.0000\n O O38 1.0 0.47239799999999993 0.36213400000000023 0.9212430000000001 1.0000\n O O39 1.0 0.972398 0.13786600000000004 0.5787570000000001 1.0000\n O O40 1.0 0.527602 0.637866 0.078757 1.0000\n At At1 1.0 0.6615520810000001 0.739730124 0.340801988 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3da6635c-845a-4812-b0c6-57f4441a84b1", "mp_id": "mp-779456", "action_prompt": "Insert a Lv atom in the line between atoms at indices 18 and 9, and the inserted atom must be 0.79 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Re4O20\n_chemical_formula_sum \"Y8 Re4 O20\"\n_cell_length_a 8.49838607\n_cell_length_b 8.49838607\n_cell_length_c 5.6294274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.35952081 0.35078870999999995 0.24960599 1.0000\n Y Y2 1.0 0.64921129 0.35952081 0.75039401 1.0000\n Y Y3 1.0 0.35078870999999995 0.64047919 0.75039401 1.0000\n Y Y4 1.0 0.64047919 0.64921129 0.24960599 1.0000\n Y Y5 1.0 0.85952081 0.85078871 0.75039401 1.0000\n Y Y6 1.0 0.14921128999999997 0.85952081 0.24960599 1.0000\n Y Y7 1.0 0.85078871 0.14047919 0.24960599 1.0000\n Y Y8 1.0 0.14047919 0.14921128999999997 0.75039401 1.0000\n Re Re1 1.0 0.0 0.4999999999999999 0.54444584 1.0000\n Re Re2 1.0 0.0 0.4999999999999999 0.14742644 1.0000\n Re Re3 1.0 0.4999999999999999 0.0 0.45555416 1.0000\n Re Re4 1.0 0.4999999999999999 0.0 0.85257356 1.0000\n O O1 1.0 0.90625708 0.29713547 0.6040445 1.0000\n O O2 1.0 0.09600732 0.29779533 0.09660149 1.0000\n O O3 1.0 0.20286453 0.40625708 0.6040445 1.0000\n O O4 1.0 0.7977953299999999 0.40399268 0.09660149 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O7 1.0 0.20220467 0.59600732 0.09660149 1.0000\n O O8 1.0 0.79713547 0.59374292 0.6040445 1.0000\n O O9 1.0 0.9039926799999997 0.70220467 0.09660149 1.0000\n O O10 1.0 0.09374291999999995 0.7028645299999997 0.6040445 1.0000\n O O11 1.0 0.40625708 0.79713547 0.39595550000000007 1.0000\n O O12 1.0 0.59600732 0.7977953299999999 0.90339851 1.0000\n O O13 1.0 0.7028645299999997 0.90625708 0.39595550000000007 1.0000\n O O14 1.0 0.29779533 0.9039926799999997 0.90339851 1.0000\n O O15 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O16 1.0 0.0 0.0 0.0 1.0000\n O O17 1.0 0.70220467 0.09600732 0.90339851 1.0000\n O O18 1.0 0.29713547 0.09374291999999995 0.39595550000000007 1.0000\n O O19 1.0 0.40399268 0.20220467 0.90339851 1.0000\n O O20 1.0 0.59374292 0.20286453 0.39595550000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Re4O20Lv\n_chemical_formula_sum \"Y8 Re4 O20 Lv1\"\n_cell_length_a 8.49838607\n_cell_length_b 8.49838607\n_cell_length_c 5.6294274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.35952081 0.35078870999999995 0.24960599 1.0000\n Y Y2 1.0 0.64921129 0.35952081 0.75039401 1.0000\n Y Y3 1.0 0.35078870999999995 0.64047919 0.75039401 1.0000\n Y Y4 1.0 0.64047919 0.64921129 0.24960599 1.0000\n Y Y5 1.0 0.85952081 0.85078871 0.75039401 1.0000\n Y Y6 1.0 0.14921128999999997 0.85952081 0.24960599 1.0000\n Y Y7 1.0 0.85078871 0.14047919 0.24960599 1.0000\n Y Y8 1.0 0.14047919 0.14921128999999997 0.75039401 1.0000\n Re Re1 1.0 0.0 0.4999999999999999 0.54444584 1.0000\n Re Re2 1.0 0.0 0.4999999999999999 0.14742644 1.0000\n Re Re3 1.0 0.4999999999999999 0.0 0.45555416 1.0000\n Re Re4 1.0 0.4999999999999999 0.0 0.85257356 1.0000\n O O1 1.0 0.90625708 0.29713547 0.6040445 1.0000\n O O2 1.0 0.09600732 0.29779533 0.09660149 1.0000\n O O3 1.0 0.20286453 0.40625708 0.6040445 1.0000\n O O4 1.0 0.7977953299999999 0.40399268 0.09660149 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O7 1.0 0.20220467 0.59600732 0.09660149 1.0000\n O O8 1.0 0.79713547 0.59374292 0.6040445 1.0000\n O O9 1.0 0.9039926799999997 0.70220467 0.09660149 1.0000\n O O10 1.0 0.09374291999999995 0.7028645299999997 0.6040445 1.0000\n O O11 1.0 0.40625708 0.79713547 0.39595550000000007 1.0000\n O O12 1.0 0.59600732 0.7977953299999999 0.90339851 1.0000\n O O13 1.0 0.7028645299999997 0.90625708 0.39595550000000007 1.0000\n O O14 1.0 0.29779533 0.9039926799999997 0.90339851 1.0000\n O O15 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O16 1.0 0.0 0.0 0.0 1.0000\n O O17 1.0 0.70220467 0.09600732 0.90339851 1.0000\n O O18 1.0 0.29713547 0.09374291999999995 0.39595550000000007 1.0000\n O O19 1.0 0.40399268 0.20220467 0.90339851 1.0000\n O O20 1.0 0.59374292 0.20286453 0.39595550000000007 1.0000\n Lv Lv1 1.0 0.1193007553 0.5566443188 0.1174397195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e4f9334-ab22-4931-8b5d-8fa297ef16fe", "mp_id": "mp-29057", "action_prompt": "Insert a Ce atom in the line between atoms at indices 5 and 6, and the inserted atom must be 2.74 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb3SBr7\n_chemical_formula_sum \"Nb3 S1 Br7\"\n_cell_length_a 7.17997263\n_cell_length_b 7.17997254\n_cell_length_c 6.54616994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.60236407 0.80118154 0.22319273 1.0000\n Nb Nb2 1.0 0.19881846 0.39763593 0.22319273 1.0000\n Nb Nb3 1.0 0.19881846 0.80118154 0.22319273 1.0000\n S S1 1.0 0.333333 0.666667 0.48734174 1.0000\n Br Br1 1.0 0.99681891 0.49840945 0.96289035 1.0000\n Br Br2 1.0 0.50159055 0.00318109 0.96289035 1.0000\n Br Br3 1.0 0.0 0.0 0.00807452 1.0000\n Br Br4 1.0 0.33611509 0.16805804 0.44374518 1.0000\n Br Br5 1.0 0.83194196 0.16805804 0.44374518 1.0000\n Br Br6 1.0 0.83194196 0.66388491 0.44374518 1.0000\n Br Br7 1.0 0.50159055 0.49840945 0.96289035 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb3SBr7Ce\n_chemical_formula_sum \"Nb3 S1 Br7 Ce1\"\n_cell_length_a 7.17997263\n_cell_length_b 7.17997254\n_cell_length_c 6.54616994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.60236407 0.80118154 0.22319273 1.0000\n Nb Nb2 1.0 0.19881846 0.39763593 0.22319273 1.0000\n Nb Nb3 1.0 0.19881846 0.80118154 0.22319273 1.0000\n S S1 1.0 0.333333 0.666667 0.48734174 1.0000\n Br Br1 1.0 0.99681891 0.49840945 0.96289035 1.0000\n Br Br2 1.0 0.50159055 0.00318109 0.96289035 1.0000\n Br Br3 1.0 0.0 0.0 0.00807452 1.0000\n Br Br4 1.0 0.33611509 0.16805804 0.44374518 1.0000\n Br Br5 1.0 0.83194196 0.16805804 0.44374518 1.0000\n Br Br6 1.0 0.83194196 0.66388491 0.44374518 1.0000\n Br Br7 1.0 0.50159055 0.49840945 0.96289035 1.0000\n Ce Ce1 1.0 0.310986141 0.0019722758 0.6000603346 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc659354-d0bd-42a2-97b7-6774fb5e766b", "mp_id": "mp-2503", "action_prompt": "Insert a Ni atom in the line between atoms at indices 5 and 20, and the inserted atom must be 0.45 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd14Se8\n_chemical_formula_sum \"Pd14 Se8\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd14Se8Ni\n_chemical_formula_sum \"Pd14 Se8 Ni1\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n Ni Ni1 1.0 0.63853783941 0.46522538015000003 0.47002666040999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92bec708-7aa5-4884-99a6-027c4456fcda", "mp_id": "mp-1343823", "action_prompt": "Insert a P atom in the line between atoms at indices 15 and 1, and the inserted atom must be 2.01 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ta2Sb2O12\n_chemical_formula_sum \"Ca4 Ta2 Sb2 O12\"\n_cell_length_a 8.036065\n_cell_length_b 5.719254\n_cell_length_c 5.9235469\n_cell_angle_alpha 89.03685924\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.489443 0.552013 1.0000\n Ca Ca2 1.0 0.25 0.510557 0.44798699999999997 1.0000\n Ca Ca3 1.0 0.75 0.005282999999999999 0.0567 1.0000\n Ca Ca4 1.0 0.25 0.9947169999999997 0.9432999999999999 1.0000\n Ta Ta1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ta Ta2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sb Sb1 1.0 0.4999999999999999 1.213251571604833e-18 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 1.213251571604833e-18 0.4999999999999999 1.0000\n O O1 1.0 0.44302300000000017 0.6646269999999999 0.711404 1.0000\n O O2 1.0 0.057183 0.788108 0.168146 1.0000\n O O3 1.0 0.943023 0.335373 0.288596 1.0000\n O O4 1.0 0.5571830000000003 0.211892 0.831854 1.0000\n O O5 1.0 0.4428170000000002 0.788108 0.168146 1.0000\n O O6 1.0 0.942817 0.211892 0.831854 1.0000\n O O7 1.0 0.25 0.12880699999999998 0.559533 1.0000\n O O8 1.0 0.05697700000000002 0.6646269999999999 0.711404 1.0000\n O O9 1.0 0.75 0.6017199999999999 0.95912 1.0000\n O O10 1.0 0.556977 0.335373 0.288596 1.0000\n O O11 1.0 0.75 0.871193 0.44046699999999994 1.0000\n O O12 1.0 0.25 0.39827999999999997 0.04088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ta2Sb2O12P\n_chemical_formula_sum \"Ca4 Ta2 Sb2 O12 P1\"\n_cell_length_a 8.036065\n_cell_length_b 5.719254\n_cell_length_c 5.9235469\n_cell_angle_alpha 89.03685924\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.489443 0.552013 1.0000\n Ca Ca2 1.0 0.25 0.510557 0.44798699999999997 1.0000\n Ca Ca3 1.0 0.75 0.005282999999999999 0.0567 1.0000\n Ca Ca4 1.0 0.25 0.9947169999999997 0.9432999999999999 1.0000\n Ta Ta1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ta Ta2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sb Sb1 1.0 0.4999999999999999 1.213251571604833e-18 0.4999999999999999 1.0000\n Sb Sb2 1.0 0.0 1.213251571604833e-18 0.4999999999999999 1.0000\n O O1 1.0 0.44302300000000017 0.6646269999999999 0.711404 1.0000\n O O2 1.0 0.057183 0.788108 0.168146 1.0000\n O O3 1.0 0.943023 0.335373 0.288596 1.0000\n O O4 1.0 0.5571830000000003 0.211892 0.831854 1.0000\n O O5 1.0 0.4428170000000002 0.788108 0.168146 1.0000\n O O6 1.0 0.942817 0.211892 0.831854 1.0000\n O O7 1.0 0.25 0.12880699999999998 0.559533 1.0000\n O O8 1.0 0.05697700000000002 0.6646269999999999 0.711404 1.0000\n O O9 1.0 0.75 0.6017199999999999 0.95912 1.0000\n O O10 1.0 0.556977 0.335373 0.288596 1.0000\n O O11 1.0 0.75 0.871193 0.44046699999999994 1.0000\n O O12 1.0 0.25 0.39827999999999997 0.04088 1.0000\n P P1 1.0 0.219888412 0.53459192 0.489080052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5044dbb0-4dd4-4e71-ab37-b536c100b6dd", "mp_id": "mp-1191448", "action_prompt": "Insert a Tc atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.47 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2I4O16\n_chemical_formula_sum \"Co2 I4 O16\"\n_cell_length_a 4.66295458\n_cell_length_b 6.6695645\n_cell_length_c 10.05738111\n_cell_angle_alpha 95.95701042\n_cell_angle_beta 91.16647125\n_cell_angle_gamma 89.43641549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 5.584478191183725e-17 4.9940745150561634e-17 0.4999999999999998 1.0000\n I I1 1.0 0.39167 0.7654690000000003 0.7306229999999999 1.0000\n I I2 1.0 0.60833 0.23453100000000007 0.269377 1.0000\n I I3 1.0 0.9161629999999998 0.287122 0.7694619999999999 1.0000\n I I4 1.0 0.083837 0.712878 0.23053799999999994 1.0000\n O O1 1.0 0.1882 0.783745 0.889846 1.0000\n O O2 1.0 0.8118 0.21625500000000009 0.11015399999999999 1.0000\n O O3 1.0 0.23546099999999998 0.9989880000000002 0.6595119999999999 1.0000\n O O4 1.0 0.7645389999999999 0.0010119999999999827 0.3404879999999999 1.0000\n O O5 1.0 0.16165899999999997 0.5789310000000001 0.6396379999999998 1.0000\n O O6 1.0 0.838341 0.421069 0.36036199999999996 1.0000\n O O7 1.0 0.770185 0.8060920000000004 0.02768899999999999 1.0000\n O O8 1.0 0.229815 0.193908 0.9723109999999998 1.0000\n O O9 1.0 0.759304 0.06897200000000002 0.852532 1.0000\n O O10 1.0 0.240696 0.9310280000000003 0.147468 1.0000\n O O11 1.0 0.766655 0.1974450000000001 0.5999419999999999 1.0000\n O O12 1.0 0.233345 0.8025550000000002 0.400058 1.0000\n O O13 1.0 0.624191 0.46144500000000005 0.812927 1.0000\n O O14 1.0 0.375809 0.538555 0.187073 1.0000\n O O15 1.0 0.776954 0.8080720000000003 0.545135 1.0000\n O O16 1.0 0.223046 0.191928 0.454865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2I4O16Tc\n_chemical_formula_sum \"Co2 I4 O16 Tc1\"\n_cell_length_a 4.66295458\n_cell_length_b 6.6695645\n_cell_length_c 10.05738111\n_cell_angle_alpha 95.95701042\n_cell_angle_beta 91.16647125\n_cell_angle_gamma 89.43641549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 5.584478191183725e-17 4.9940745150561634e-17 0.4999999999999998 1.0000\n I I1 1.0 0.39167 0.7654690000000003 0.7306229999999999 1.0000\n I I2 1.0 0.60833 0.23453100000000007 0.269377 1.0000\n I I3 1.0 0.9161629999999998 0.287122 0.7694619999999999 1.0000\n I I4 1.0 0.083837 0.712878 0.23053799999999994 1.0000\n O O1 1.0 0.1882 0.783745 0.889846 1.0000\n O O2 1.0 0.8118 0.21625500000000009 0.11015399999999999 1.0000\n O O3 1.0 0.23546099999999998 0.9989880000000002 0.6595119999999999 1.0000\n O O4 1.0 0.7645389999999999 0.0010119999999999827 0.3404879999999999 1.0000\n O O5 1.0 0.16165899999999997 0.5789310000000001 0.6396379999999998 1.0000\n O O6 1.0 0.838341 0.421069 0.36036199999999996 1.0000\n O O7 1.0 0.770185 0.8060920000000004 0.02768899999999999 1.0000\n O O8 1.0 0.229815 0.193908 0.9723109999999998 1.0000\n O O9 1.0 0.759304 0.06897200000000002 0.852532 1.0000\n O O10 1.0 0.240696 0.9310280000000003 0.147468 1.0000\n O O11 1.0 0.766655 0.1974450000000001 0.5999419999999999 1.0000\n O O12 1.0 0.233345 0.8025550000000002 0.400058 1.0000\n O O13 1.0 0.624191 0.46144500000000005 0.812927 1.0000\n O O14 1.0 0.375809 0.538555 0.187073 1.0000\n O O15 1.0 0.776954 0.8080720000000003 0.545135 1.0000\n O O16 1.0 0.223046 0.191928 0.454865 1.0000\n Tc Tc1 1.0 0.29828074899999996 0.6342429970000001 0.7849186220000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "060bdfab-7dff-4861-8720-411c7fc72859", "mp_id": "mp-1225420", "action_prompt": "Insert a Pb atom in the line between atoms at indices 2 and 11, and the inserted atom must be 0.84 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe3W4N8\n_chemical_formula_sum \"Fe3 W4 N8\"\n_cell_length_a 10.79563324\n_cell_length_b 10.79563324\n_cell_length_c 4.999819900000001\n_cell_angle_alpha 78.12233291\n_cell_angle_beta 78.12233291\n_cell_angle_gamma 15.285989940000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.24757499999999993 0.24757500000000002 0.775642 1.0000\n Fe Fe3 1.0 0.752425 0.752425 0.22435799999999995 1.0000\n W W1 1.0 0.376873 0.37687300000000007 0.6242389999999998 1.0000\n W W2 1.0 0.8837729999999999 0.883773 0.123384 1.0000\n W W3 1.0 0.623127 0.623127 0.37576099999999996 1.0000\n W W4 1.0 0.116227 0.116227 0.876616 1.0000\n N N1 1.0 0.8164689999999998 0.816469 0.8515249999999998 1.0000\n N N2 1.0 0.31736799999999993 0.31736800000000004 0.34099099999999993 1.0000\n N N3 1.0 0.6826319999999997 0.6826320000000002 0.6590089999999998 1.0000\n N N4 1.0 0.183531 0.18353100000000003 0.148475 1.0000\n N N5 1.0 0.559799 0.559799 0.747574 1.0000\n N N6 1.0 0.058776999999999975 0.05877700000000002 0.274821 1.0000\n N N7 1.0 0.9412229999999998 0.9412230000000003 0.7251789999999998 1.0000\n N N8 1.0 0.440201 0.440201 0.252426 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe3W4N8Pb\n_chemical_formula_sum \"Fe3 W4 N8 Pb1\"\n_cell_length_a 10.79563324\n_cell_length_b 10.79563324\n_cell_length_c 4.999819900000001\n_cell_angle_alpha 78.12233291\n_cell_angle_beta 78.12233291\n_cell_angle_gamma 15.285989940000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.24757499999999993 0.24757500000000002 0.775642 1.0000\n Fe Fe3 1.0 0.752425 0.752425 0.22435799999999995 1.0000\n W W1 1.0 0.376873 0.37687300000000007 0.6242389999999998 1.0000\n W W2 1.0 0.8837729999999999 0.883773 0.123384 1.0000\n W W3 1.0 0.623127 0.623127 0.37576099999999996 1.0000\n W W4 1.0 0.116227 0.116227 0.876616 1.0000\n N N1 1.0 0.8164689999999998 0.816469 0.8515249999999998 1.0000\n N N2 1.0 0.31736799999999993 0.31736800000000004 0.34099099999999993 1.0000\n N N3 1.0 0.6826319999999997 0.6826320000000002 0.6590089999999998 1.0000\n N N4 1.0 0.183531 0.18353100000000003 0.148475 1.0000\n N N5 1.0 0.559799 0.559799 0.747574 1.0000\n N N6 1.0 0.058776999999999975 0.05877700000000002 0.274821 1.0000\n N N7 1.0 0.9412229999999998 0.9412230000000003 0.7251789999999998 1.0000\n N N8 1.0 0.440201 0.440201 0.252426 1.0000\n Pb Pb1 1.0 0.7156334339999999 0.7156334340000001 0.32429225599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "134a749d-a2a0-4452-8dfe-66538df6bfdd", "mp_id": "mp-1044670", "action_prompt": "Insert a Ga atom in the line between atoms at indices 6 and 8, and the inserted atom must be 1.96 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ag4O8\n_chemical_formula_sum \"Zn2 Ag4 O8\"\n_cell_length_a 6.30584419\n_cell_length_b 6.30584419\n_cell_length_c 6.30584436\n_cell_angle_alpha 61.36555054000001\n_cell_angle_beta 61.36555054000001\n_cell_angle_gamma 61.36555237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.008023000000000006 0.008023000000000002 0.008022999999999999 1.0000\n Zn Zn2 1.0 0.6263600000000001 0.6263600000000002 0.62636 1.0000\n Ag Ag1 1.0 0.24369300000000005 0.243693 0.24369299999999997 1.0000\n Ag Ag2 1.0 0.626097 0.123004 0.626097 1.0000\n Ag Ag3 1.0 0.626097 0.626097 0.123004 1.0000\n Ag Ag4 1.0 0.12300399999999989 0.6260970000000002 0.626097 1.0000\n O O1 1.0 0.8257490000000001 0.38769900000000007 0.387699 1.0000\n O O2 1.0 0.3876989999999999 0.3876990000000001 0.8257489999999998 1.0000\n O O3 1.0 0.38769900000000024 0.825749 0.387699 1.0000\n O O4 1.0 0.3798330000000001 0.379833 0.379833 1.0000\n O O5 1.0 0.8789610000000004 0.878961 0.878961 1.0000\n O O6 1.0 0.8666590000000002 0.403469 0.8666589999999998 1.0000\n O O7 1.0 0.8666590000000004 0.8666589999999998 0.403469 1.0000\n O O8 1.0 0.4034689999999999 0.8666590000000001 0.8666589999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ag4O8Ga\n_chemical_formula_sum \"Zn2 Ag4 O8 Ga1\"\n_cell_length_a 6.30584419\n_cell_length_b 6.30584419\n_cell_length_c 6.30584436\n_cell_angle_alpha 61.36555054000001\n_cell_angle_beta 61.36555054000001\n_cell_angle_gamma 61.36555237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.008023000000000006 0.008023000000000002 0.008022999999999999 1.0000\n Zn Zn2 1.0 0.6263600000000001 0.6263600000000002 0.62636 1.0000\n Ag Ag1 1.0 0.24369300000000005 0.243693 0.24369299999999997 1.0000\n Ag Ag2 1.0 0.626097 0.123004 0.626097 1.0000\n Ag Ag3 1.0 0.626097 0.626097 0.123004 1.0000\n Ag Ag4 1.0 0.12300399999999989 0.6260970000000002 0.626097 1.0000\n O O1 1.0 0.8257490000000001 0.38769900000000007 0.387699 1.0000\n O O2 1.0 0.3876989999999999 0.3876990000000001 0.8257489999999998 1.0000\n O O3 1.0 0.38769900000000024 0.825749 0.387699 1.0000\n O O4 1.0 0.3798330000000001 0.379833 0.379833 1.0000\n O O5 1.0 0.8789610000000004 0.878961 0.878961 1.0000\n O O6 1.0 0.8666590000000002 0.403469 0.8666589999999998 1.0000\n O O7 1.0 0.8666590000000004 0.8666589999999998 0.403469 1.0000\n O O8 1.0 0.4034689999999999 0.8666590000000001 0.8666589999999998 1.0000\n Ga Ga1 1.0 0.5208662000000002 0.6925818000000001 0.387699 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6571feff-1343-4bc0-b027-73414afbd972", "mp_id": "mp-1110571", "action_prompt": "Insert a Tl atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.26 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3CrF6\n_chemical_formula_sum \"Na3 Cr1 F6\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3CrF6Tl\n_chemical_formula_sum \"Na3 Cr1 F6 Tl1\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n Tl Tl1 1.0 0.37646139199999995 0.623538608 0.7662469999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "348c8128-0adf-4ed1-bd27-625c23b77d1a", "mp_id": "mp-558102", "action_prompt": "Insert a Sr atom in the line between atoms at indices 8 and 9, and the inserted atom must be 0.66 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li2Si4O10\n_chemical_formula_sum \"K2 Li2 Si4 O10\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li2Si4O10Sr\n_chemical_formula_sum \"K2 Li2 Si4 O10 Sr1\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n Sr Sr1 1.0 0.6731788159999998 0.23370478799999997 0.050572992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e91b9e38-c006-48bb-95e5-7bb2bd1f234e", "mp_id": "mp-1219949", "action_prompt": "Insert a Cl atom in the line between atoms at indices 9 and 5, and the inserted atom must be 2.73 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2AlFe16\n_chemical_formula_sum \"Pr2 Al1 Fe16\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2AlFe16Cl\n_chemical_formula_sum \"Pr2 Al1 Fe16 Cl1\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n Cl Cl1 1.0 0.764642048 0.6711033999999999 0.5710520929999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3b73e61-cbc0-488b-ae56-6ff79b501785", "mp_id": "mp-1201394", "action_prompt": "Insert a Ga atom in the line between atoms at indices 12 and 5, and the inserted atom must be 4.90 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Zn4H32N16\n_chemical_formula_sum \"K8 Zn4 H32 N16\"\n_cell_length_a 7.330377\n_cell_length_b 7.71889881\n_cell_length_c 13.45082991\n_cell_angle_alpha 106.05557938\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.619094 0.074498 0.896562 1.0000\n K K2 1.0 0.119094 0.9255020000000004 0.603438 1.0000\n K K3 1.0 0.380906 0.9255020000000004 0.103438 1.0000\n K K4 1.0 0.8809060000000003 0.07449799999999993 0.39656199999999997 1.0000\n K K5 1.0 0.629987 0.5778020000000003 0.8989489999999998 1.0000\n K K6 1.0 0.129987 0.4221980000000001 0.601051 1.0000\n K K7 1.0 0.370013 0.42219800000000013 0.101051 1.0000\n K K8 1.0 0.8700130000000004 0.5778020000000004 0.398949 1.0000\n Zn Zn1 1.0 0.720274 0.20529599999999995 0.6506289999999999 1.0000\n Zn Zn2 1.0 0.220274 0.7947040000000003 0.849371 1.0000\n Zn Zn3 1.0 0.27972600000000003 0.7947040000000003 0.349371 1.0000\n Zn Zn4 1.0 0.7797260000000004 0.205296 0.150629 1.0000\n H H1 1.0 0.727498 0.8640229999999999 0.608984 1.0000\n H H2 1.0 0.22749800000000003 0.135977 0.891016 1.0000\n H H3 1.0 0.272502 0.135977 0.39101599999999986 1.0000\n H H4 1.0 0.772502 0.864023 0.108984 1.0000\n H H5 1.0 0.618021 0.9159920000000003 0.518086 1.0000\n H H6 1.0 0.118021 0.08400800000000004 0.981914 1.0000\n H H7 1.0 0.381979 0.08400799999999999 0.48191399999999995 1.0000\n H H8 1.0 0.8819790000000003 0.9159920000000003 0.018086 1.0000\n H H9 1.0 0.6217730000000004 0.3606950000000001 0.515511 1.0000\n H H10 1.0 0.12177300000000005 0.639305 0.984489 1.0000\n H H11 1.0 0.378227 0.639305 0.484489 1.0000\n H H12 1.0 0.878227 0.3606950000000001 0.015510999999999999 1.0000\n H H13 1.0 0.737289 0.500274 0.603363 1.0000\n H H14 1.0 0.23728900000000008 0.49972600000000017 0.896637 1.0000\n H H15 1.0 0.262711 0.4997260000000002 0.39663699999999996 1.0000\n H H16 1.0 0.762711 0.500274 0.103363 1.0000\n H H17 1.0 0.966084 0.16543199999999994 0.7843349999999999 1.0000\n H H18 1.0 0.466084 0.8345680000000003 0.715665 1.0000\n H H19 1.0 0.03391600000000001 0.8345680000000003 0.215665 1.0000\n H H20 1.0 0.533916 0.165432 0.284335 1.0000\n H H21 1.0 0.9676550000000004 0.3722189999999999 0.7849929999999998 1.0000\n H H22 1.0 0.46765500000000015 0.627781 0.715007 1.0000\n H H23 1.0 0.032345000000000006 0.627781 0.21500699999999998 1.0000\n H H24 1.0 0.532345 0.372219 0.284993 1.0000\n H H25 1.0 0.41485700000000014 0.3547 0.734583 1.0000\n H H26 1.0 0.914857 0.6452999999999999 0.7654169999999998 1.0000\n H H27 1.0 0.5851430000000003 0.6453 0.265417 1.0000\n H H28 1.0 0.085143 0.3547 0.234583 1.0000\n H H29 1.0 0.410122 0.1487280000000001 0.734292 1.0000\n H H30 1.0 0.910122 0.8512720000000004 0.765708 1.0000\n H H31 1.0 0.589878 0.8512720000000004 0.265708 1.0000\n H H32 1.0 0.08987800000000004 0.148728 0.234292 1.0000\n N N1 1.0 0.738927 0.9415640000000003 0.558166 1.0000\n N N2 1.0 0.238927 0.058435999999999926 0.9418339999999998 1.0000\n N N3 1.0 0.261073 0.058436000000000016 0.441834 1.0000\n N N4 1.0 0.7610730000000003 0.9415640000000003 0.058166 1.0000\n N N5 1.0 0.744752 0.3725550000000002 0.553625 1.0000\n N N6 1.0 0.24475200000000008 0.6274450000000004 0.946375 1.0000\n N N7 1.0 0.255248 0.6274450000000004 0.446375 1.0000\n N N8 1.0 0.7552480000000004 0.3725550000000002 0.053625 1.0000\n N N9 1.0 0.9591070000000002 0.245023 0.734537 1.0000\n N N10 1.0 0.459107 0.7549770000000003 0.765463 1.0000\n N N11 1.0 0.040893000000000006 0.7549770000000003 0.265463 1.0000\n N N12 1.0 0.540893 0.24502300000000007 0.234537 1.0000\n N N13 1.0 0.497916 0.2566720000000002 0.748495 1.0000\n N N14 1.0 0.997916 0.7433279999999999 0.7515049999999999 1.0000\n N N15 1.0 0.502084 0.743328 0.251505 1.0000\n N N16 1.0 0.002084 0.256672 0.248495 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Zn4H32N16Ga\n_chemical_formula_sum \"K8 Zn4 H32 N16 Ga1\"\n_cell_length_a 7.330377\n_cell_length_b 7.71889881\n_cell_length_c 13.45082991\n_cell_angle_alpha 106.05557938\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.619094 0.074498 0.896562 1.0000\n K K2 1.0 0.119094 0.9255020000000004 0.603438 1.0000\n K K3 1.0 0.380906 0.9255020000000004 0.103438 1.0000\n K K4 1.0 0.8809060000000003 0.07449799999999993 0.39656199999999997 1.0000\n K K5 1.0 0.629987 0.5778020000000003 0.8989489999999998 1.0000\n K K6 1.0 0.129987 0.4221980000000001 0.601051 1.0000\n K K7 1.0 0.370013 0.42219800000000013 0.101051 1.0000\n K K8 1.0 0.8700130000000004 0.5778020000000004 0.398949 1.0000\n Zn Zn1 1.0 0.720274 0.20529599999999995 0.6506289999999999 1.0000\n Zn Zn2 1.0 0.220274 0.7947040000000003 0.849371 1.0000\n Zn Zn3 1.0 0.27972600000000003 0.7947040000000003 0.349371 1.0000\n Zn Zn4 1.0 0.7797260000000004 0.205296 0.150629 1.0000\n H H1 1.0 0.727498 0.8640229999999999 0.608984 1.0000\n H H2 1.0 0.22749800000000003 0.135977 0.891016 1.0000\n H H3 1.0 0.272502 0.135977 0.39101599999999986 1.0000\n H H4 1.0 0.772502 0.864023 0.108984 1.0000\n H H5 1.0 0.618021 0.9159920000000003 0.518086 1.0000\n H H6 1.0 0.118021 0.08400800000000004 0.981914 1.0000\n H H7 1.0 0.381979 0.08400799999999999 0.48191399999999995 1.0000\n H H8 1.0 0.8819790000000003 0.9159920000000003 0.018086 1.0000\n H H9 1.0 0.6217730000000004 0.3606950000000001 0.515511 1.0000\n H H10 1.0 0.12177300000000005 0.639305 0.984489 1.0000\n H H11 1.0 0.378227 0.639305 0.484489 1.0000\n H H12 1.0 0.878227 0.3606950000000001 0.015510999999999999 1.0000\n H H13 1.0 0.737289 0.500274 0.603363 1.0000\n H H14 1.0 0.23728900000000008 0.49972600000000017 0.896637 1.0000\n H H15 1.0 0.262711 0.4997260000000002 0.39663699999999996 1.0000\n H H16 1.0 0.762711 0.500274 0.103363 1.0000\n H H17 1.0 0.966084 0.16543199999999994 0.7843349999999999 1.0000\n H H18 1.0 0.466084 0.8345680000000003 0.715665 1.0000\n H H19 1.0 0.03391600000000001 0.8345680000000003 0.215665 1.0000\n H H20 1.0 0.533916 0.165432 0.284335 1.0000\n H H21 1.0 0.9676550000000004 0.3722189999999999 0.7849929999999998 1.0000\n H H22 1.0 0.46765500000000015 0.627781 0.715007 1.0000\n H H23 1.0 0.032345000000000006 0.627781 0.21500699999999998 1.0000\n H H24 1.0 0.532345 0.372219 0.284993 1.0000\n H H25 1.0 0.41485700000000014 0.3547 0.734583 1.0000\n H H26 1.0 0.914857 0.6452999999999999 0.7654169999999998 1.0000\n H H27 1.0 0.5851430000000003 0.6453 0.265417 1.0000\n H H28 1.0 0.085143 0.3547 0.234583 1.0000\n H H29 1.0 0.410122 0.1487280000000001 0.734292 1.0000\n H H30 1.0 0.910122 0.8512720000000004 0.765708 1.0000\n H H31 1.0 0.589878 0.8512720000000004 0.265708 1.0000\n H H32 1.0 0.08987800000000004 0.148728 0.234292 1.0000\n N N1 1.0 0.738927 0.9415640000000003 0.558166 1.0000\n N N2 1.0 0.238927 0.058435999999999926 0.9418339999999998 1.0000\n N N3 1.0 0.261073 0.058436000000000016 0.441834 1.0000\n N N4 1.0 0.7610730000000003 0.9415640000000003 0.058166 1.0000\n N N5 1.0 0.744752 0.3725550000000002 0.553625 1.0000\n N N6 1.0 0.24475200000000008 0.6274450000000004 0.946375 1.0000\n N N7 1.0 0.255248 0.6274450000000004 0.446375 1.0000\n N N8 1.0 0.7552480000000004 0.3725550000000002 0.053625 1.0000\n N N9 1.0 0.9591070000000002 0.245023 0.734537 1.0000\n N N10 1.0 0.459107 0.7549770000000003 0.765463 1.0000\n N N11 1.0 0.040893000000000006 0.7549770000000003 0.265463 1.0000\n N N12 1.0 0.540893 0.24502300000000007 0.234537 1.0000\n N N13 1.0 0.497916 0.2566720000000002 0.748495 1.0000\n N N14 1.0 0.997916 0.7433279999999999 0.7515049999999999 1.0000\n N N15 1.0 0.502084 0.743328 0.251505 1.0000\n N N16 1.0 0.002084 0.256672 0.248495 1.0000\n Ga Ga1 1.0 0.19810325399999995 0.47256605000000007 0.601955362 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4abc521c-8137-4dd2-b10a-5b26d3c4b896", "mp_id": "mp-18953", "action_prompt": "Insert a Sc atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.57 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V2O4F4\n_chemical_formula_sum \"Na2 V2 O4 F4\"\n_cell_length_a 3.575516\n_cell_length_b 6.56286279\n_cell_length_c 7.32158901\n_cell_angle_alpha 110.04631364\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.273649 0.3647760000000001 0.7849490000000001 1.0000\n Na Na2 1.0 0.7736500000000003 0.635224 0.21505100000000008 1.0000\n V V1 1.0 0.7438110000000002 0.861435 0.78523 1.0000\n V V2 1.0 0.243831 0.13857100000000003 0.21476900000000004 1.0000\n O O1 1.0 0.737109 0.7147940000000002 0.5566970000000001 1.0000\n O O2 1.0 0.237107 0.28519700000000003 0.4432980000000001 1.0000\n O O3 1.0 0.260638 0.905155 0.8598800000000003 1.0000\n O O4 1.0 0.760635 0.09484600000000001 0.14012400000000003 1.0000\n F F1 1.0 0.271708 0.378988 0.11740900000000004 1.0000\n F F2 1.0 0.771709 0.621016 0.88259 1.0000\n F F3 1.0 0.772177 0.13656000000000013 0.7566900000000003 1.0000\n F F4 1.0 0.272176 0.8634420000000002 0.24331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V2O4F4Sc\n_chemical_formula_sum \"Na2 V2 O4 F4 Sc1\"\n_cell_length_a 3.575516\n_cell_length_b 6.56286279\n_cell_length_c 7.32158901\n_cell_angle_alpha 110.04631364\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.273649 0.3647760000000001 0.7849490000000001 1.0000\n Na Na2 1.0 0.7736500000000003 0.635224 0.21505100000000008 1.0000\n V V1 1.0 0.7438110000000002 0.861435 0.78523 1.0000\n V V2 1.0 0.243831 0.13857100000000003 0.21476900000000004 1.0000\n O O1 1.0 0.737109 0.7147940000000002 0.5566970000000001 1.0000\n O O2 1.0 0.237107 0.28519700000000003 0.4432980000000001 1.0000\n O O3 1.0 0.260638 0.905155 0.8598800000000003 1.0000\n O O4 1.0 0.760635 0.09484600000000001 0.14012400000000003 1.0000\n F F1 1.0 0.271708 0.378988 0.11740900000000004 1.0000\n F F2 1.0 0.771709 0.621016 0.88259 1.0000\n F F3 1.0 0.772177 0.13656000000000013 0.7566900000000003 1.0000\n F F4 1.0 0.272176 0.8634420000000002 0.24331 1.0000\n Sc Sc1 1.0 0.409336975 0.31232030000000005 0.29321127500000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc1c0946-62e4-444b-8031-16bdc54cf4a8", "mp_id": "mp-580525", "action_prompt": "Insert a Pa atom in the line between atoms at indices 43 and 34, and the inserted atom must be 6.61 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24\n_chemical_formula_sum \"Dy12 Ni12 Sn24\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy12Ni12Sn24Pa\n_chemical_formula_sum \"Dy12 Ni12 Sn24 Pa1\"\n_cell_length_a 4.441213\n_cell_length_b 14.647266\n_cell_length_c 16.15592\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.7499999999999999 0.4725119999999999 0.1506850000000001 1.0000\n Dy Dy2 1.0 0.25 0.527488 0.849315 1.0000\n Dy Dy3 1.0 0.7499999999999999 0.770842 0.624809 1.0000\n Dy Dy4 1.0 0.7499999999999999 0.894341 0.854091 1.0000\n Dy Dy5 1.0 0.7499999999999999 0.729158 0.12480900000000002 1.0000\n Dy Dy6 1.0 0.7499999999999999 0.605659 0.354091 1.0000\n Dy Dy7 1.0 0.25 0.229158 0.375191 1.0000\n Dy Dy8 1.0 0.25 0.105659 0.145909 1.0000\n Dy Dy9 1.0 0.7499999999999999 0.027488 0.6506850000000003 1.0000\n Dy Dy10 1.0 0.25 0.394341 0.6459090000000003 1.0000\n Dy Dy11 1.0 0.25 0.270842 0.8751910000000004 1.0000\n Dy Dy12 1.0 0.25 0.972512 0.34931500000000015 1.0000\n Ni Ni1 1.0 0.25 0.752654 0.8043280000000004 1.0000\n Ni Ni2 1.0 0.7499999999999999 0.95659 0.200795 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.252654 0.695672 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.393704 0.948652 1.0000\n Ni Ni5 1.0 0.7499999999999999 0.247346 0.195672 1.0000\n Ni Ni6 1.0 0.25 0.04341 0.7992050000000004 1.0000\n Ni Ni7 1.0 0.7499999999999999 0.54341 0.700795 1.0000\n Ni Ni8 1.0 0.25 0.45659 0.299205 1.0000\n Ni Ni9 1.0 0.25 0.893704 0.5513480000000003 1.0000\n Ni Ni10 1.0 0.25 0.606296 0.051348 1.0000\n Ni Ni11 1.0 0.25 0.747346 0.304328 1.0000\n Ni Ni12 1.0 0.7499999999999999 0.10629599999999999 0.448652 1.0000\n Sn Sn1 1.0 0.25 0.324576 0.18543 1.0000\n Sn Sn2 1.0 0.25 0.449983 0.456316 1.0000\n Sn Sn3 1.0 0.25 0.422 0.021115 1.0000\n Sn Sn4 1.0 0.25 0.078 0.521115 1.0000\n Sn Sn5 1.0 0.7499999999999999 0.578 0.9788850000000003 1.0000\n Sn Sn6 1.0 0.7499999999999999 0.106253 0.286781 1.0000\n Sn Sn7 1.0 0.25 0.738569 0.466604 1.0000\n Sn Sn8 1.0 0.7499999999999999 0.371554 0.326094 1.0000\n Sn Sn9 1.0 0.7499999999999999 0.261431 0.533396 1.0000\n Sn Sn10 1.0 0.25 0.606253 0.213219 1.0000\n Sn Sn11 1.0 0.7499999999999999 0.949983 0.043684 1.0000\n Sn Sn12 1.0 0.7499999999999999 0.238569 0.033396 1.0000\n Sn Sn13 1.0 0.25 0.050017 0.956316 1.0000\n Sn Sn14 1.0 0.7499999999999999 0.393747 0.7867810000000003 1.0000\n Sn Sn15 1.0 0.7499999999999999 0.128446 0.826094 1.0000\n Sn Sn16 1.0 0.7499999999999999 0.824576 0.31457 1.0000\n Sn Sn17 1.0 0.25 0.761431 0.966604 1.0000\n Sn Sn18 1.0 0.25 0.871554 0.173906 1.0000\n Sn Sn19 1.0 0.25 0.893747 0.713219 1.0000\n Sn Sn20 1.0 0.7499999999999999 0.675424 0.8145700000000003 1.0000\n Sn Sn21 1.0 0.25 0.628446 0.673906 1.0000\n Sn Sn22 1.0 0.25 0.175424 0.68543 1.0000\n Sn Sn23 1.0 0.7499999999999999 0.922 0.478885 1.0000\n Sn Sn24 1.0 0.7499999999999999 0.550017 0.543684 1.0000\n Pa Pa1 1.0 0.7499999999999999 0.814076295 0.4252725700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83f8c25a-b285-4bd1-b347-8793b7ad40a0", "mp_id": "mp-1105973", "action_prompt": "Insert a Lv atom in the line between atoms at indices 12 and 14, and the inserted atom must be 1.62 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Ag4Se8\n_chemical_formula_sum \"Sc4 Ag4 Se8\"\n_cell_length_a 3.99573998\n_cell_length_b 6.78147425\n_cell_length_c 13.21755954\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.27563571 0.71778346 0.63039772 1.0000\n Sc Sc2 1.0 0.77563571 0.7822165399999996 0.36960228 1.0000\n Sc Sc3 1.0 0.72436429 0.21778345999999996 0.86960228 1.0000\n Sc Sc4 1.0 0.22436429 0.28221654 0.13039772 1.0000\n Ag Ag1 1.0 0.51540446 0.7127238099999996 0.88068223 1.0000\n Ag Ag2 1.0 0.01540446 0.7872761899999999 0.11931777 1.0000\n Ag Ag3 1.0 0.4845955399999998 0.21272381 0.61931777 1.0000\n Ag Ag4 1.0 0.9845955399999997 0.28727618999999993 0.38068223 1.0000\n Se Se1 1.0 0.7766544499999997 0.9221045 0.7255097299999999 1.0000\n Se Se2 1.0 0.27665444999999983 0.5778955 0.27449027 1.0000\n Se Se3 1.0 0.22334555 0.4221044999999998 0.77449027 1.0000\n Se Se4 1.0 0.7233455499999997 0.07789549999999999 0.22550973 1.0000\n Se Se5 1.0 0.7710174299999997 0.52893041 0.53040616 1.0000\n Se Se6 1.0 0.27101742999999984 0.97106959 0.46959384 1.0000\n Se Se7 1.0 0.2289825699999999 0.02893041 0.9695938399999999 1.0000\n Se Se8 1.0 0.7289825699999997 0.47106959 0.030406159999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Ag4Se8Lv\n_chemical_formula_sum \"Sc4 Ag4 Se8 Lv1\"\n_cell_length_a 3.99573998\n_cell_length_b 6.78147425\n_cell_length_c 13.21755954\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.27563571 0.71778346 0.63039772 1.0000\n Sc Sc2 1.0 0.77563571 0.7822165399999996 0.36960228 1.0000\n Sc Sc3 1.0 0.72436429 0.21778345999999996 0.86960228 1.0000\n Sc Sc4 1.0 0.22436429 0.28221654 0.13039772 1.0000\n Ag Ag1 1.0 0.51540446 0.7127238099999996 0.88068223 1.0000\n Ag Ag2 1.0 0.01540446 0.7872761899999999 0.11931777 1.0000\n Ag Ag3 1.0 0.4845955399999998 0.21272381 0.61931777 1.0000\n Ag Ag4 1.0 0.9845955399999997 0.28727618999999993 0.38068223 1.0000\n Se Se1 1.0 0.7766544499999997 0.9221045 0.7255097299999999 1.0000\n Se Se2 1.0 0.27665444999999983 0.5778955 0.27449027 1.0000\n Se Se3 1.0 0.22334555 0.4221044999999998 0.77449027 1.0000\n Se Se4 1.0 0.7233455499999997 0.07789549999999999 0.22550973 1.0000\n Se Se5 1.0 0.7710174299999997 0.52893041 0.53040616 1.0000\n Se Se6 1.0 0.27101742999999984 0.97106959 0.46959384 1.0000\n Se Se7 1.0 0.2289825699999999 0.02893041 0.9695938399999999 1.0000\n Se Se8 1.0 0.7289825699999997 0.47106959 0.030406159999999995 1.0000\n Lv Lv1 1.0 0.6468914470599998 0.4144304099999999 0.6309801387199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dabec7af-523f-46b1-b103-6bdb86791e54", "mp_id": "mp-1228192", "action_prompt": "Insert a Fm atom in the line between atoms at indices 15 and 8, and the inserted atom must be 1.65 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Si4Mo6\n_chemical_formula_sum \"Al8 Si4 Mo6\"\n_cell_length_a 4.8039013\n_cell_length_b 4.803901299999999\n_cell_length_c 13.45947417\n_cell_angle_alpha 84.87054598\n_cell_angle_beta 84.87054598\n_cell_angle_gamma 119.30885929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37020800000000004 0.295216 0.831429 1.0000\n Al Al2 1.0 0.704784 0.629792 0.168571 1.0000\n Al Al3 1.0 0.626336 0.04365000000000001 0.331978 1.0000\n Al Al4 1.0 0.9563499999999997 0.3736639999999998 0.668022 1.0000\n Al Al5 1.0 0.293375 0.706625 0.0 1.0000\n Al Al6 1.0 0.293737 0.368926 0.335278 1.0000\n Al Al7 1.0 0.631074 0.7062629999999995 0.664722 1.0000\n Al Al8 1.0 0.963734 0.036266 0.0 1.0000\n Si Si1 1.0 0.7122850000000001 0.28771500000000005 0.49999999999999994 1.0000\n Si Si2 1.0 0.042116 0.631419 0.83247 1.0000\n Si Si3 1.0 0.36858100000000005 0.9578839999999998 0.16753 1.0000\n Si Si4 1.0 0.035002999999999895 0.9649969999999999 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.36913900000000005 0.6308610000000001 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.70406 0.9609889999999999 0.833165 1.0000\n Mo Mo3 1.0 0.039011 0.29594 0.16683499999999998 1.0000\n Mo Mo4 1.0 0.963698 0.705659 0.338461 1.0000\n Mo Mo5 1.0 0.2943410000000001 0.03630200000000002 0.661539 1.0000\n Mo Mo6 1.0 0.6321689999999999 0.36783099999999985 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Si4Mo6Fm\n_chemical_formula_sum \"Al8 Si4 Mo6 Fm1\"\n_cell_length_a 4.8039013\n_cell_length_b 4.803901299999999\n_cell_length_c 13.45947417\n_cell_angle_alpha 84.87054598\n_cell_angle_beta 84.87054598\n_cell_angle_gamma 119.30885929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37020800000000004 0.295216 0.831429 1.0000\n Al Al2 1.0 0.704784 0.629792 0.168571 1.0000\n Al Al3 1.0 0.626336 0.04365000000000001 0.331978 1.0000\n Al Al4 1.0 0.9563499999999997 0.3736639999999998 0.668022 1.0000\n Al Al5 1.0 0.293375 0.706625 0.0 1.0000\n Al Al6 1.0 0.293737 0.368926 0.335278 1.0000\n Al Al7 1.0 0.631074 0.7062629999999995 0.664722 1.0000\n Al Al8 1.0 0.963734 0.036266 0.0 1.0000\n Si Si1 1.0 0.7122850000000001 0.28771500000000005 0.49999999999999994 1.0000\n Si Si2 1.0 0.042116 0.631419 0.83247 1.0000\n Si Si3 1.0 0.36858100000000005 0.9578839999999998 0.16753 1.0000\n Si Si4 1.0 0.035002999999999895 0.9649969999999999 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.36913900000000005 0.6308610000000001 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.70406 0.9609889999999999 0.833165 1.0000\n Mo Mo3 1.0 0.039011 0.29594 0.16683499999999998 1.0000\n Mo Mo4 1.0 0.963698 0.705659 0.338461 1.0000\n Mo Mo5 1.0 0.2943410000000001 0.03630200000000002 0.661539 1.0000\n Mo Mo6 1.0 0.6321689999999999 0.36783099999999985 0.0 1.0000\n Fm Fm1 1.0 0.8022908539999999 0.437338952 0.4421690379999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f237bcf3-eaa4-4249-8009-78b58d001bea", "mp_id": "mp-774885", "action_prompt": "Insert a Gd atom in the line between atoms at indices 20 and 5, and the inserted atom must be 0.60 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural V3CrCo2P6O24\n_chemical_formula_sum \"V3 Cr1 Co2 P6 O24\"\n_cell_length_a 8.50726384\n_cell_length_b 8.50726384\n_cell_length_c 8.50726429\n_cell_angle_alpha 60.766009279999984\n_cell_angle_beta 60.766009279999984\n_cell_angle_gamma 60.76600885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.3572709999999999 0.3572710000000001 0.35727099999999984 1.0000\n V V2 1.0 0.14220299999999997 0.14220300000000008 0.142203 1.0000\n V V3 1.0 0.6426419999999999 0.6426420000000004 0.6426419999999999 1.0000\n Cr Cr1 1.0 0.8586199999999998 0.8586200000000004 0.8586199999999998 1.0000\n Co Co1 1.0 0.9995959999999993 0.9995960000000006 0.999596 1.0000\n Co Co2 1.0 0.499421 0.49942099999999995 0.49942099999999995 1.0000\n P P1 1.0 0.45842399999999994 0.7502540000000001 0.042499 1.0000\n P P2 1.0 0.7502539999999999 0.04249900000000008 0.458424 1.0000\n P P3 1.0 0.042498999999999995 0.45842400000000005 0.750254 1.0000\n P P4 1.0 0.956989 0.54365 0.249759 1.0000\n P P5 1.0 0.2497589999999999 0.9569890000000002 0.54365 1.0000\n P P6 1.0 0.5436500000000001 0.24975900000000015 0.9569889999999996 1.0000\n O O1 1.0 0.6882489999999998 0.8806570000000004 0.495712 1.0000\n O O2 1.0 0.8806570000000002 0.49571199999999993 0.688249 1.0000\n O O3 1.0 0.4957120000000001 0.6882490000000001 0.8806569999999997 1.0000\n O O4 1.0 0.26033699999999976 0.9123620000000003 0.058711 1.0000\n O O5 1.0 0.615955 0.809546 0.009008 1.0000\n O O6 1.0 0.437943 0.58571 0.238994 1.0000\n O O7 1.0 0.912362 0.05871100000000001 0.260337 1.0000\n O O8 1.0 0.58571 0.23899400000000004 0.437943 1.0000\n O O9 1.0 0.995459 0.3821010000000002 0.18847799999999998 1.0000\n O O10 1.0 0.23899399999999996 0.437943 0.58571 1.0000\n O O11 1.0 0.9436659999999999 0.738973 0.088937 1.0000\n O O12 1.0 0.18847799999999995 0.9954590000000001 0.382101 1.0000\n O O13 1.0 0.8095459999999999 0.009007999999999997 0.615955 1.0000\n O O14 1.0 0.058711000000000006 0.260337 0.9123619999999999 1.0000\n O O15 1.0 0.7609340000000001 0.558542 0.414218 1.0000\n O O16 1.0 0.009008000000000037 0.6159550000000004 0.8095459999999997 1.0000\n O O17 1.0 0.4142179999999998 0.7609340000000003 0.558542 1.0000\n O O18 1.0 0.08893700000000014 0.943666 0.738973 1.0000\n O O19 1.0 0.558542 0.4142179999999999 0.760934 1.0000\n O O20 1.0 0.3821010000000001 0.188478 0.995459 1.0000\n O O21 1.0 0.7389729999999997 0.08893700000000017 0.943666 1.0000\n O O22 1.0 0.501476 0.31554 0.117188 1.0000\n O O23 1.0 0.11718799999999989 0.5014760000000003 0.31554 1.0000\n O O24 1.0 0.31554 0.11718799999999997 0.501476 1.0000\n", "output": "data_image0\n_chemical_formula_structural V3CrCo2P6O24Gd\n_chemical_formula_sum \"V3 Cr1 Co2 P6 O24 Gd1\"\n_cell_length_a 8.50726384\n_cell_length_b 8.50726384\n_cell_length_c 8.50726429\n_cell_angle_alpha 60.766009279999984\n_cell_angle_beta 60.766009279999984\n_cell_angle_gamma 60.76600885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.3572709999999999 0.3572710000000001 0.35727099999999984 1.0000\n V V2 1.0 0.14220299999999997 0.14220300000000008 0.142203 1.0000\n V V3 1.0 0.6426419999999999 0.6426420000000004 0.6426419999999999 1.0000\n Cr Cr1 1.0 0.8586199999999998 0.8586200000000004 0.8586199999999998 1.0000\n Co Co1 1.0 0.9995959999999993 0.9995960000000006 0.999596 1.0000\n Co Co2 1.0 0.499421 0.49942099999999995 0.49942099999999995 1.0000\n P P1 1.0 0.45842399999999994 0.7502540000000001 0.042499 1.0000\n P P2 1.0 0.7502539999999999 0.04249900000000008 0.458424 1.0000\n P P3 1.0 0.042498999999999995 0.45842400000000005 0.750254 1.0000\n P P4 1.0 0.956989 0.54365 0.249759 1.0000\n P P5 1.0 0.2497589999999999 0.9569890000000002 0.54365 1.0000\n P P6 1.0 0.5436500000000001 0.24975900000000015 0.9569889999999996 1.0000\n O O1 1.0 0.6882489999999998 0.8806570000000004 0.495712 1.0000\n O O2 1.0 0.8806570000000002 0.49571199999999993 0.688249 1.0000\n O O3 1.0 0.4957120000000001 0.6882490000000001 0.8806569999999997 1.0000\n O O4 1.0 0.26033699999999976 0.9123620000000003 0.058711 1.0000\n O O5 1.0 0.615955 0.809546 0.009008 1.0000\n O O6 1.0 0.437943 0.58571 0.238994 1.0000\n O O7 1.0 0.912362 0.05871100000000001 0.260337 1.0000\n O O8 1.0 0.58571 0.23899400000000004 0.437943 1.0000\n O O9 1.0 0.995459 0.3821010000000002 0.18847799999999998 1.0000\n O O10 1.0 0.23899399999999996 0.437943 0.58571 1.0000\n O O11 1.0 0.9436659999999999 0.738973 0.088937 1.0000\n O O12 1.0 0.18847799999999995 0.9954590000000001 0.382101 1.0000\n O O13 1.0 0.8095459999999999 0.009007999999999997 0.615955 1.0000\n O O14 1.0 0.058711000000000006 0.260337 0.9123619999999999 1.0000\n O O15 1.0 0.7609340000000001 0.558542 0.414218 1.0000\n O O16 1.0 0.009008000000000037 0.6159550000000004 0.8095459999999997 1.0000\n O O17 1.0 0.4142179999999998 0.7609340000000003 0.558542 1.0000\n O O18 1.0 0.08893700000000014 0.943666 0.738973 1.0000\n O O19 1.0 0.558542 0.4142179999999999 0.760934 1.0000\n O O20 1.0 0.3821010000000001 0.188478 0.995459 1.0000\n O O21 1.0 0.7389729999999997 0.08893700000000017 0.943666 1.0000\n O O22 1.0 0.501476 0.31554 0.117188 1.0000\n O O23 1.0 0.11718799999999989 0.5014760000000003 0.31554 1.0000\n O O24 1.0 0.31554 0.11718799999999997 0.501476 1.0000\n Gd Gd1 1.0 0.9136127299999999 0.40145880000000017 0.23978359499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0cb4981-cbde-45cc-9196-471dd903172c", "mp_id": "mp-787524", "action_prompt": "Insert a Bh atom in the line between atoms at indices 22 and 18, and the inserted atom must be 2.06 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe2W6O24\n_chemical_formula_sum \"Li8 Fe2 W6 O24\"\n_cell_length_a 5.11933652\n_cell_length_b 10.195318270000001\n_cell_length_c 10.09545099\n_cell_angle_alpha 60.32184485\n_cell_angle_beta 90.65949022\n_cell_angle_gamma 90.32099601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999792 0.7118320000000001 0.143811 1.0000\n Li Li2 1.0 0.00023200000000000106 0.71179 0.644385 1.0000\n Li Li3 1.0 3.3000000000001195e-05 0.8389049999999999 0.830591 1.0000\n Li Li4 1.0 0.9999929999999999 0.8408670000000003 0.32953499999999997 1.0000\n Li Li5 1.0 0.4986239999999999 0.33590100000000006 0.3317259999999999 1.0000\n Li Li6 1.0 0.501369 0.33590600000000015 0.8323579999999997 1.0000\n Li Li7 1.0 0.5000989999999998 0.193486 0.153363 1.0000\n Li Li8 1.0 0.49992899999999996 0.1941560000000001 0.6528269999999998 1.0000\n Fe Fe1 1.0 0.997555 0.100881 0.44990699999999995 1.0000\n Fe Fe2 1.0 0.0023060000000000003 0.10080700000000001 0.949366 1.0000\n W W1 1.0 0.5000029999999999 0.61449 0.942748 1.0000\n W W2 1.0 6.599999999999968e-05 0.3981819999999999 0.05088299999999998 1.0000\n W W3 1.0 5.9999999999994775e-06 0.39836999999999995 0.550853 1.0000\n W W4 1.0 0.499989 0.6144579999999998 0.442763 1.0000\n W W5 1.0 0.500573 0.934336 0.032718 1.0000\n W W6 1.0 0.499362 0.93426 0.532969 1.0000\n O O1 1.0 0.156618 0.266561 0.23509299999999997 1.0000\n O O2 1.0 0.15512899999999993 0.266251 0.7356469999999999 1.0000\n O O3 1.0 0.843658 0.2665390000000001 0.998289 1.0000\n O O4 1.0 0.844846 0.266279 0.498172 1.0000\n O O5 1.0 0.184505 0.580189 0.059132 1.0000\n O O6 1.0 0.184351 0.579932 0.559353 1.0000\n O O7 1.0 0.815472 0.580147 0.86067 1.0000\n O O8 1.0 0.8156319999999999 0.5799280000000001 0.3607219999999999 1.0000\n O O9 1.0 0.18767999999999999 0.900128 0.954537 1.0000\n O O10 1.0 0.185586 0.900772 0.454802 1.0000\n O O11 1.0 0.8120709999999999 0.9000360000000002 0.6454729999999996 1.0000\n O O12 1.0 0.814504 0.9007749999999999 0.14433299999999993 1.0000\n O O13 1.0 0.31781199999999993 0.434081 0.931179 1.0000\n O O14 1.0 0.31803 0.43354900000000013 0.43181 1.0000\n O O15 1.0 0.682252 0.43401 0.134717 1.0000\n O O16 1.0 0.682012 0.433603 0.634673 1.0000\n O O17 1.0 0.344239 0.07348100000000002 0.075636 1.0000\n O O18 1.0 0.34489699999999995 0.07568899999999994 0.572967 1.0000\n O O19 1.0 0.656031 0.07338499999999999 0.350979 1.0000\n O O20 1.0 0.654916 0.07558000000000004 0.851248 1.0000\n O O21 1.0 0.354837 0.7507419999999999 0.752568 1.0000\n O O22 1.0 0.35595299999999996 0.750603 0.252627 1.0000\n O O23 1.0 0.644986 0.7507189999999999 0.9966969999999999 1.0000\n O O24 1.0 0.644051 0.750565 0.496787 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe2W6O24Bh\n_chemical_formula_sum \"Li8 Fe2 W6 O24 Bh1\"\n_cell_length_a 5.11933652\n_cell_length_b 10.195318270000001\n_cell_length_c 10.09545099\n_cell_angle_alpha 60.32184485\n_cell_angle_beta 90.65949022\n_cell_angle_gamma 90.32099601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999792 0.7118320000000001 0.143811 1.0000\n Li Li2 1.0 0.00023200000000000106 0.71179 0.644385 1.0000\n Li Li3 1.0 3.3000000000001195e-05 0.8389049999999999 0.830591 1.0000\n Li Li4 1.0 0.9999929999999999 0.8408670000000003 0.32953499999999997 1.0000\n Li Li5 1.0 0.4986239999999999 0.33590100000000006 0.3317259999999999 1.0000\n Li Li6 1.0 0.501369 0.33590600000000015 0.8323579999999997 1.0000\n Li Li7 1.0 0.5000989999999998 0.193486 0.153363 1.0000\n Li Li8 1.0 0.49992899999999996 0.1941560000000001 0.6528269999999998 1.0000\n Fe Fe1 1.0 0.997555 0.100881 0.44990699999999995 1.0000\n Fe Fe2 1.0 0.0023060000000000003 0.10080700000000001 0.949366 1.0000\n W W1 1.0 0.5000029999999999 0.61449 0.942748 1.0000\n W W2 1.0 6.599999999999968e-05 0.3981819999999999 0.05088299999999998 1.0000\n W W3 1.0 5.9999999999994775e-06 0.39836999999999995 0.550853 1.0000\n W W4 1.0 0.499989 0.6144579999999998 0.442763 1.0000\n W W5 1.0 0.500573 0.934336 0.032718 1.0000\n W W6 1.0 0.499362 0.93426 0.532969 1.0000\n O O1 1.0 0.156618 0.266561 0.23509299999999997 1.0000\n O O2 1.0 0.15512899999999993 0.266251 0.7356469999999999 1.0000\n O O3 1.0 0.843658 0.2665390000000001 0.998289 1.0000\n O O4 1.0 0.844846 0.266279 0.498172 1.0000\n O O5 1.0 0.184505 0.580189 0.059132 1.0000\n O O6 1.0 0.184351 0.579932 0.559353 1.0000\n O O7 1.0 0.815472 0.580147 0.86067 1.0000\n O O8 1.0 0.8156319999999999 0.5799280000000001 0.3607219999999999 1.0000\n O O9 1.0 0.18767999999999999 0.900128 0.954537 1.0000\n O O10 1.0 0.185586 0.900772 0.454802 1.0000\n O O11 1.0 0.8120709999999999 0.9000360000000002 0.6454729999999996 1.0000\n O O12 1.0 0.814504 0.9007749999999999 0.14433299999999993 1.0000\n O O13 1.0 0.31781199999999993 0.434081 0.931179 1.0000\n O O14 1.0 0.31803 0.43354900000000013 0.43181 1.0000\n O O15 1.0 0.682252 0.43401 0.134717 1.0000\n O O16 1.0 0.682012 0.433603 0.634673 1.0000\n O O17 1.0 0.344239 0.07348100000000002 0.075636 1.0000\n O O18 1.0 0.34489699999999995 0.07568899999999994 0.572967 1.0000\n O O19 1.0 0.656031 0.07338499999999999 0.350979 1.0000\n O O20 1.0 0.654916 0.07558000000000004 0.851248 1.0000\n O O21 1.0 0.354837 0.7507419999999999 0.752568 1.0000\n O O22 1.0 0.35595299999999996 0.750603 0.252627 1.0000\n O O23 1.0 0.644986 0.7507189999999999 0.9966969999999999 1.0000\n O O24 1.0 0.644051 0.750565 0.496787 1.0000\n Bh Bh1 1.0 0.8362732679999999 0.34870429599999997 0.962232822 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1b39d19-1eb8-4a72-a533-a85e0ca8f810", "mp_id": "mp-2217353", "action_prompt": "Insert a Li atom in the line between atoms at indices 8 and 6, and the inserted atom must be 2.07 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2MgBi2O6\n_chemical_formula_sum \"Ba2 Mg1 Bi2 O6\"\n_cell_length_a 6.19601964\n_cell_length_b 6.19601946\n_cell_length_c 7.51072299\n_cell_angle_alpha 64.56155273\n_cell_angle_beta 64.56155424\n_cell_angle_gamma 61.34173851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.27686623 0.27686623 0.19934396000000001 1.0000\n Ba Ba2 1.0 0.7027941499999999 0.70279415 0.95702171 1.0000\n Mg Mg1 1.0 0.9091895799999997 0.9091895800000002 0.32727189 1.0000\n Bi Bi1 1.0 0.062144769999999974 0.06214477000000002 0.84825009 1.0000\n Bi Bi2 1.0 0.50336357 0.50336357 0.49741042 1.0000\n O O1 1.0 0.18208440000000004 0.68752996 0.83199381 1.0000\n O O2 1.0 0.27681557000000007 0.7804852300000001 0.27067782 1.0000\n O O3 1.0 0.6875299600000002 0.18208440000000006 0.83199381 1.0000\n O O4 1.0 0.24872480999999994 0.24872480999999994 0.55781857 1.0000\n O O5 1.0 0.7804852300000001 0.27681557000000007 0.27067782 1.0000\n O O6 1.0 0.74500173 0.7450017299999999 0.29295709 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2MgBi2O6Li\n_chemical_formula_sum \"Ba2 Mg1 Bi2 O6 Li1\"\n_cell_length_a 6.19601964\n_cell_length_b 6.19601946\n_cell_length_c 7.51072299\n_cell_angle_alpha 64.56155273\n_cell_angle_beta 64.56155424\n_cell_angle_gamma 61.34173851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.27686623 0.27686623 0.19934396000000001 1.0000\n Ba Ba2 1.0 0.7027941499999999 0.70279415 0.95702171 1.0000\n Mg Mg1 1.0 0.9091895799999997 0.9091895800000002 0.32727189 1.0000\n Bi Bi1 1.0 0.062144769999999974 0.06214477000000002 0.84825009 1.0000\n Bi Bi2 1.0 0.50336357 0.50336357 0.49741042 1.0000\n O O1 1.0 0.18208440000000004 0.68752996 0.83199381 1.0000\n O O2 1.0 0.27681557000000007 0.7804852300000001 0.27067782 1.0000\n O O3 1.0 0.6875299600000002 0.18208440000000006 0.83199381 1.0000\n O O4 1.0 0.24872480999999994 0.24872480999999994 0.55781857 1.0000\n O O5 1.0 0.7804852300000001 0.27681557000000007 0.27067782 1.0000\n O O6 1.0 0.74500173 0.7450017299999999 0.29295709 1.0000\n Li Li1 1.0 0.26746134692000006 0.60340901014 0.36629568975000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62a5e1d9-f2a3-4a54-8117-a927594b3036", "mp_id": "mp-1234726", "action_prompt": "Insert a Ne atom in the line between atoms at indices 20 and 18, and the inserted atom must be 0.62 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe8O8F8\n_chemical_formula_sum \"Mg1 Fe8 O8 F8\"\n_cell_length_a 5.37459148\n_cell_length_b 5.317915359999999\n_cell_length_c 11.582483039999998\n_cell_angle_alpha 89.02297118\n_cell_angle_beta 87.61815172\n_cell_angle_gamma 93.09989270999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49155299999999996 0.06414600000000001 0.8469709999999999 1.0000\n Fe Fe1 1.0 0.9451879999999999 0.918022 0.00819 1.0000\n Fe Fe2 1.0 0.097563 0.061304 0.248275 1.0000\n Fe Fe3 1.0 0.9427299999999998 0.8903110000000001 0.493934 1.0000\n Fe Fe4 1.0 0.055918 0.042189 0.735015 1.0000\n Fe Fe5 1.0 0.623146 0.4115320000000001 0.127712 1.0000\n Fe Fe6 1.0 0.4119839999999999 0.563335 0.624847 1.0000\n Fe Fe7 1.0 0.3990380000000002 0.566286 0.8934860000000001 1.0000\n Fe Fe8 1.0 0.43174199999999996 0.568321 0.368424 1.0000\n O O1 1.0 0.18156299999999997 0.812022 0.365612 1.0000\n O O2 1.0 0.143801 0.779047 0.618624 1.0000\n O O3 1.0 0.179004 0.8513870000000001 0.884179 1.0000\n O O4 1.0 0.362355 0.318988 0.246165 1.0000\n O O5 1.0 0.344277 0.327627 0.7541239999999999 1.0000\n O O6 1.0 0.676265 0.670947 0.00582 1.0000\n O O7 1.0 0.641493 0.6771620000000002 0.496135 1.0000\n O O8 1.0 0.8793739999999999 0.17525 0.12355699999999999 1.0000\n F F1 1.0 0.17204399999999997 0.803996 0.126999 1.0000\n F F2 1.0 0.41022499999999995 0.242016 0.001984 1.0000\n F F3 1.0 0.289883 0.339234 0.496354 1.0000\n F F4 1.0 0.703759 0.668229 0.249158 1.0000\n F F5 1.0 0.6063849999999998 0.7809660000000003 0.750348 1.0000\n F F6 1.0 0.85688 0.15014899999999998 0.370037 1.0000\n F F7 1.0 0.83791 0.15120300000000003 0.603215 1.0000\n F F8 1.0 0.829811 0.166331 0.878543 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe8O8F8Ne\n_chemical_formula_sum \"Mg1 Fe8 O8 F8 Ne1\"\n_cell_length_a 5.37459148\n_cell_length_b 5.317915359999999\n_cell_length_c 11.582483039999998\n_cell_angle_alpha 89.02297118\n_cell_angle_beta 87.61815172\n_cell_angle_gamma 93.09989270999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49155299999999996 0.06414600000000001 0.8469709999999999 1.0000\n Fe Fe1 1.0 0.9451879999999999 0.918022 0.00819 1.0000\n Fe Fe2 1.0 0.097563 0.061304 0.248275 1.0000\n Fe Fe3 1.0 0.9427299999999998 0.8903110000000001 0.493934 1.0000\n Fe Fe4 1.0 0.055918 0.042189 0.735015 1.0000\n Fe Fe5 1.0 0.623146 0.4115320000000001 0.127712 1.0000\n Fe Fe6 1.0 0.4119839999999999 0.563335 0.624847 1.0000\n Fe Fe7 1.0 0.3990380000000002 0.566286 0.8934860000000001 1.0000\n Fe Fe8 1.0 0.43174199999999996 0.568321 0.368424 1.0000\n O O1 1.0 0.18156299999999997 0.812022 0.365612 1.0000\n O O2 1.0 0.143801 0.779047 0.618624 1.0000\n O O3 1.0 0.179004 0.8513870000000001 0.884179 1.0000\n O O4 1.0 0.362355 0.318988 0.246165 1.0000\n O O5 1.0 0.344277 0.327627 0.7541239999999999 1.0000\n O O6 1.0 0.676265 0.670947 0.00582 1.0000\n O O7 1.0 0.641493 0.6771620000000002 0.496135 1.0000\n O O8 1.0 0.8793739999999999 0.17525 0.12355699999999999 1.0000\n F F1 1.0 0.17204399999999997 0.803996 0.126999 1.0000\n F F2 1.0 0.41022499999999995 0.242016 0.001984 1.0000\n F F3 1.0 0.289883 0.339234 0.496354 1.0000\n F F4 1.0 0.703759 0.668229 0.249158 1.0000\n F F5 1.0 0.6063849999999998 0.7809660000000003 0.750348 1.0000\n F F6 1.0 0.85688 0.15014899999999998 0.370037 1.0000\n F F7 1.0 0.83791 0.15120300000000003 0.603215 1.0000\n F F8 1.0 0.829811 0.166331 0.878543 1.0000\n Ne Ne1 1.0 0.6582612299999999 0.602165985 0.21084603 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de87c6cf-d8fb-45af-8160-bc958133479e", "mp_id": "mp-18051", "action_prompt": "Insert a C atom in the line between atoms at indices 15 and 6, and the inserted atom must be 6.39 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Ti4O20\n_chemical_formula_sum \"La8 Ti4 O20\"\n_cell_length_a 3.92346982\n_cell_length_b 11.01649247\n_cell_length_c 11.44093194\n_cell_angle_alpha 90.00169505\n_cell_angle_beta 89.99997463\n_cell_angle_gamma 89.99991578\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74999821 0.09680087 0.71580135 1.0000\n La La2 1.0 0.25001575 0.9030905399999998 0.28411016 1.0000\n La La3 1.0 0.74999943 0.59683062 0.7842302499999998 1.0000\n La La4 1.0 0.2499989 0.40318838999999995 0.21584395999999997 1.0000\n La La5 1.0 0.2499999 0.36379441 0.5607129 1.0000\n La La6 1.0 0.74999937 0.63620686 0.4393247 1.0000\n La La7 1.0 0.24999914 0.86381697 0.93929789 1.0000\n La La8 1.0 0.74999905 0.13622868 0.06068721 1.0000\n Ti Ti1 1.0 0.25000449 0.30768246999999993 0.8728859399999999 1.0000\n Ti Ti2 1.0 0.75000274 0.69230653 0.12710416 1.0000\n Ti Ti3 1.0 0.25000346 0.80768472 0.62710589 1.0000\n Ti Ti4 1.0 0.75000449 0.19231573 0.37289392999999993 1.0000\n O O1 1.0 0.25000037 0.46414054999999993 0.83135121 1.0000\n O O2 1.0 0.75000038 0.53587433 0.16865447999999997 1.0000\n O O3 1.0 0.24999931 0.9641300599999999 0.66864682 1.0000\n O O4 1.0 0.75000078 0.03586342 0.33135162 1.0000\n O O5 1.0 0.24999766 0.22047000999999997 0.729901 1.0000\n O O6 1.0 0.74999875 0.77951334 0.2700922599999999 1.0000\n O O7 1.0 0.24999885 0.72048103 0.7701043099999998 1.0000\n O O8 1.0 0.74999815 0.27955209 0.22990836 1.0000\n O O9 1.0 0.74999785 0.26283156 0.87641306 1.0000\n O O10 1.0 0.24999829999999992 0.7371577199999999 0.12357592999999999 1.0000\n O O11 1.0 0.7499961399999997 0.7628386799999999 0.62358385 1.0000\n O O12 1.0 0.24999868 0.23717654999999999 0.37643006999999995 1.0000\n O O13 1.0 0.24999942 0.00810298 0.10199739999999997 1.0000\n O O14 1.0 0.74999834 0.99188139 0.89798034 1.0000\n O O15 1.0 0.24999902 0.50813111 0.39799056 1.0000\n O O16 1.0 0.74999903 0.49190691 0.60201515 1.0000\n O O17 1.0 0.24999834 0.27331062 0.03456986 1.0000\n O O18 1.0 0.74999863 0.7266926499999999 0.9654298599999998 1.0000\n O O19 1.0 0.24999894 0.7733006099999999 0.46543433 1.0000\n O O20 1.0 0.74999814 0.22669857999999996 0.5345712 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Ti4O20C\n_chemical_formula_sum \"La8 Ti4 O20 C1\"\n_cell_length_a 3.92346982\n_cell_length_b 11.01649247\n_cell_length_c 11.44093194\n_cell_angle_alpha 90.00169505\n_cell_angle_beta 89.99997463\n_cell_angle_gamma 89.99991578\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74999821 0.09680087 0.71580135 1.0000\n La La2 1.0 0.25001575 0.9030905399999998 0.28411016 1.0000\n La La3 1.0 0.74999943 0.59683062 0.7842302499999998 1.0000\n La La4 1.0 0.2499989 0.40318838999999995 0.21584395999999997 1.0000\n La La5 1.0 0.2499999 0.36379441 0.5607129 1.0000\n La La6 1.0 0.74999937 0.63620686 0.4393247 1.0000\n La La7 1.0 0.24999914 0.86381697 0.93929789 1.0000\n La La8 1.0 0.74999905 0.13622868 0.06068721 1.0000\n Ti Ti1 1.0 0.25000449 0.30768246999999993 0.8728859399999999 1.0000\n Ti Ti2 1.0 0.75000274 0.69230653 0.12710416 1.0000\n Ti Ti3 1.0 0.25000346 0.80768472 0.62710589 1.0000\n Ti Ti4 1.0 0.75000449 0.19231573 0.37289392999999993 1.0000\n O O1 1.0 0.25000037 0.46414054999999993 0.83135121 1.0000\n O O2 1.0 0.75000038 0.53587433 0.16865447999999997 1.0000\n O O3 1.0 0.24999931 0.9641300599999999 0.66864682 1.0000\n O O4 1.0 0.75000078 0.03586342 0.33135162 1.0000\n O O5 1.0 0.24999766 0.22047000999999997 0.729901 1.0000\n O O6 1.0 0.74999875 0.77951334 0.2700922599999999 1.0000\n O O7 1.0 0.24999885 0.72048103 0.7701043099999998 1.0000\n O O8 1.0 0.74999815 0.27955209 0.22990836 1.0000\n O O9 1.0 0.74999785 0.26283156 0.87641306 1.0000\n O O10 1.0 0.24999829999999992 0.7371577199999999 0.12357592999999999 1.0000\n O O11 1.0 0.7499961399999997 0.7628386799999999 0.62358385 1.0000\n O O12 1.0 0.24999868 0.23717654999999999 0.37643006999999995 1.0000\n O O13 1.0 0.24999942 0.00810298 0.10199739999999997 1.0000\n O O14 1.0 0.74999834 0.99188139 0.89798034 1.0000\n O O15 1.0 0.24999902 0.50813111 0.39799056 1.0000\n O O16 1.0 0.74999903 0.49190691 0.60201515 1.0000\n O O17 1.0 0.24999834 0.27331062 0.03456986 1.0000\n O O18 1.0 0.74999863 0.7266926499999999 0.9654298599999998 1.0000\n O O19 1.0 0.24999894 0.7733006099999999 0.46543433 1.0000\n O O20 1.0 0.74999814 0.22669857999999996 0.5345712 1.0000\n C C1 1.0 0.4754998796399999 0.49040991895 0.66511412223 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bcce5a49-327d-41d2-8eee-815dbbfa65e6", "mp_id": "mp-1020027", "action_prompt": "Insert a No atom in the line between atoms at indices 21 and 48, and the inserted atom must be 7.09 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16P8O28\n_chemical_formula_sum \"Li16 P8 O28\"\n_cell_length_a 5.300503\n_cell_length_b 8.596584\n_cell_length_c 13.95281911\n_cell_angle_alpha 67.84074955\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6803749999999998 0.44355899999999987 0.3092100000000001 1.0000\n Li Li2 1.0 0.819625 0.443559 0.80921 1.0000\n Li Li3 1.0 0.319625 0.5564409999999999 0.6907900000000002 1.0000\n Li Li4 1.0 0.180375 0.5564410000000001 0.19079 1.0000\n Li Li5 1.0 0.658147 0.050975999999999896 0.4193410000000002 1.0000\n Li Li6 1.0 0.841853 0.050975999999999896 0.9193410000000001 1.0000\n Li Li7 1.0 0.341853 0.9490239999999998 0.5806590000000003 1.0000\n Li Li8 1.0 0.158147 0.949024 0.080659 1.0000\n Li Li9 1.0 0.8659389999999999 0.11434899999999998 0.233689 1.0000\n Li Li10 1.0 0.634061 0.11434899999999983 0.7336890000000003 1.0000\n Li Li11 1.0 0.134061 0.8856509999999999 0.766311 1.0000\n Li Li12 1.0 0.365939 0.885651 0.2663110000000001 1.0000\n Li Li13 1.0 0.312286 0.539403 0.4181230000000001 1.0000\n Li Li14 1.0 0.187714 0.539403 0.918123 1.0000\n Li Li15 1.0 0.687714 0.46059700000000003 0.581877 1.0000\n Li Li16 1.0 0.8122859999999998 0.460597 0.08187700000000005 1.0000\n P P1 1.0 0.344012 0.2651839999999999 0.11036200000000004 1.0000\n P P2 1.0 0.155988 0.265184 0.610362 1.0000\n P P3 1.0 0.6559879999999999 0.734816 0.889638 1.0000\n P P4 1.0 0.8440119999999999 0.7348159999999999 0.38963800000000015 1.0000\n P P5 1.0 0.155396 0.24478799999999995 0.393136 1.0000\n P P6 1.0 0.34460399999999997 0.244788 0.893136 1.0000\n P P7 1.0 0.844604 0.755212 0.606864 1.0000\n P P8 1.0 0.655396 0.755212 0.10686400000000003 1.0000\n O O1 1.0 0.302236 0.08138800000000002 0.432809 1.0000\n O O2 1.0 0.197764 0.0813879999999999 0.9328090000000001 1.0000\n O O3 1.0 0.697764 0.9186119999999999 0.5671910000000001 1.0000\n O O4 1.0 0.802236 0.9186119999999999 0.06719100000000001 1.0000\n O O5 1.0 0.9008769999999999 0.23383300000000004 0.343262 1.0000\n O O6 1.0 0.599123 0.23383299999999993 0.843262 1.0000\n O O7 1.0 0.09912299999999999 0.7661669999999999 0.6567380000000003 1.0000\n O O8 1.0 0.400877 0.766167 0.15673800000000004 1.0000\n O O9 1.0 0.310726 0.39894100000000005 0.326311 1.0000\n O O10 1.0 0.18927399999999997 0.3989409999999998 0.8263110000000004 1.0000\n O O11 1.0 0.689274 0.6010589999999999 0.6736890000000003 1.0000\n O O12 1.0 0.810726 0.601059 0.17368900000000007 1.0000\n O O13 1.0 0.075631 0.2907919999999999 0.49225700000000017 1.0000\n O O14 1.0 0.424369 0.2907919999999998 0.9922570000000003 1.0000\n O O15 1.0 0.9243689999999999 0.709208 0.507743 1.0000\n O O16 1.0 0.575631 0.709208 0.007743000000000001 1.0000\n O O17 1.0 0.6747 0.58181 0.405168 1.0000\n O O18 1.0 0.8252999999999999 0.5818099999999998 0.9051680000000002 1.0000\n O O19 1.0 0.3253 0.4181899999999999 0.5948320000000001 1.0000\n O O20 1.0 0.1747 0.41819 0.094832 1.0000\n O O21 1.0 0.098307 0.730483 0.34028600000000003 1.0000\n O O22 1.0 0.40169299999999997 0.7304829999999999 0.840286 1.0000\n O O23 1.0 0.901693 0.2695169999999999 0.6597140000000002 1.0000\n O O24 1.0 0.598307 0.26951699999999995 0.159714 1.0000\n O O25 1.0 0.701663 0.9024349999999999 0.33860400000000007 1.0000\n O O26 1.0 0.798337 0.9024349999999999 0.8386040000000002 1.0000\n O O27 1.0 0.298337 0.09756500000000005 0.661396 1.0000\n O O28 1.0 0.201663 0.09756499999999999 0.16139600000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16P8O28No\n_chemical_formula_sum \"Li16 P8 O28 No1\"\n_cell_length_a 5.300503\n_cell_length_b 8.596584\n_cell_length_c 13.95281911\n_cell_angle_alpha 67.84074955\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6803749999999998 0.44355899999999987 0.3092100000000001 1.0000\n Li Li2 1.0 0.819625 0.443559 0.80921 1.0000\n Li Li3 1.0 0.319625 0.5564409999999999 0.6907900000000002 1.0000\n Li Li4 1.0 0.180375 0.5564410000000001 0.19079 1.0000\n Li Li5 1.0 0.658147 0.050975999999999896 0.4193410000000002 1.0000\n Li Li6 1.0 0.841853 0.050975999999999896 0.9193410000000001 1.0000\n Li Li7 1.0 0.341853 0.9490239999999998 0.5806590000000003 1.0000\n Li Li8 1.0 0.158147 0.949024 0.080659 1.0000\n Li Li9 1.0 0.8659389999999999 0.11434899999999998 0.233689 1.0000\n Li Li10 1.0 0.634061 0.11434899999999983 0.7336890000000003 1.0000\n Li Li11 1.0 0.134061 0.8856509999999999 0.766311 1.0000\n Li Li12 1.0 0.365939 0.885651 0.2663110000000001 1.0000\n Li Li13 1.0 0.312286 0.539403 0.4181230000000001 1.0000\n Li Li14 1.0 0.187714 0.539403 0.918123 1.0000\n Li Li15 1.0 0.687714 0.46059700000000003 0.581877 1.0000\n Li Li16 1.0 0.8122859999999998 0.460597 0.08187700000000005 1.0000\n P P1 1.0 0.344012 0.2651839999999999 0.11036200000000004 1.0000\n P P2 1.0 0.155988 0.265184 0.610362 1.0000\n P P3 1.0 0.6559879999999999 0.734816 0.889638 1.0000\n P P4 1.0 0.8440119999999999 0.7348159999999999 0.38963800000000015 1.0000\n P P5 1.0 0.155396 0.24478799999999995 0.393136 1.0000\n P P6 1.0 0.34460399999999997 0.244788 0.893136 1.0000\n P P7 1.0 0.844604 0.755212 0.606864 1.0000\n P P8 1.0 0.655396 0.755212 0.10686400000000003 1.0000\n O O1 1.0 0.302236 0.08138800000000002 0.432809 1.0000\n O O2 1.0 0.197764 0.0813879999999999 0.9328090000000001 1.0000\n O O3 1.0 0.697764 0.9186119999999999 0.5671910000000001 1.0000\n O O4 1.0 0.802236 0.9186119999999999 0.06719100000000001 1.0000\n O O5 1.0 0.9008769999999999 0.23383300000000004 0.343262 1.0000\n O O6 1.0 0.599123 0.23383299999999993 0.843262 1.0000\n O O7 1.0 0.09912299999999999 0.7661669999999999 0.6567380000000003 1.0000\n O O8 1.0 0.400877 0.766167 0.15673800000000004 1.0000\n O O9 1.0 0.310726 0.39894100000000005 0.326311 1.0000\n O O10 1.0 0.18927399999999997 0.3989409999999998 0.8263110000000004 1.0000\n O O11 1.0 0.689274 0.6010589999999999 0.6736890000000003 1.0000\n O O12 1.0 0.810726 0.601059 0.17368900000000007 1.0000\n O O13 1.0 0.075631 0.2907919999999999 0.49225700000000017 1.0000\n O O14 1.0 0.424369 0.2907919999999998 0.9922570000000003 1.0000\n O O15 1.0 0.9243689999999999 0.709208 0.507743 1.0000\n O O16 1.0 0.575631 0.709208 0.007743000000000001 1.0000\n O O17 1.0 0.6747 0.58181 0.405168 1.0000\n O O18 1.0 0.8252999999999999 0.5818099999999998 0.9051680000000002 1.0000\n O O19 1.0 0.3253 0.4181899999999999 0.5948320000000001 1.0000\n O O20 1.0 0.1747 0.41819 0.094832 1.0000\n O O21 1.0 0.098307 0.730483 0.34028600000000003 1.0000\n O O22 1.0 0.40169299999999997 0.7304829999999999 0.840286 1.0000\n O O23 1.0 0.901693 0.2695169999999999 0.6597140000000002 1.0000\n O O24 1.0 0.598307 0.26951699999999995 0.159714 1.0000\n O O25 1.0 0.701663 0.9024349999999999 0.33860400000000007 1.0000\n O O26 1.0 0.798337 0.9024349999999999 0.8386040000000002 1.0000\n O O27 1.0 0.298337 0.09756500000000005 0.661396 1.0000\n O O28 1.0 0.201663 0.09756499999999999 0.16139600000000004 1.0000\n No No1 1.0 0.664885923 0.834697359 0.3957207960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34904515-9327-4759-8d97-060c1fde6ff9", "mp_id": "mp-1214552", "action_prompt": "Insert a Mg atom in the line between atoms at indices 6 and 20, and the inserted atom must be 6.30 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu6Si40\n_chemical_formula_sum \"Ba8 Cu6 Si40\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu6Si40Mg\n_chemical_formula_sum \"Ba8 Cu6 Si40 Mg1\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n Mg Mg1 1.0 0.3959271624999999 0.7875003555000001 0.6124803165 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f703bbe-ccb8-4596-b41c-fd88c4ba7c0f", "mp_id": "mp-1191101", "action_prompt": "Insert a Cl atom in the line between atoms at indices 5 and 17, and the inserted atom must be 0.90 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Mg4B4O12\n_chemical_formula_sum \"K4 Mg4 B4 O12\"\n_cell_length_a 6.908451\n_cell_length_b 6.908451\n_cell_length_c 6.908451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36596999999999996 0.86597 0.63403 1.0000\n K K2 1.0 0.86597 0.63403 0.36596999999999996 1.0000\n K K3 1.0 0.63403 0.36596999999999996 0.86597 1.0000\n K K4 1.0 0.13403 0.13403 0.13403 1.0000\n Mg Mg1 1.0 0.645042 0.14504199999999992 0.354958 1.0000\n Mg Mg2 1.0 0.14504199999999992 0.354958 0.645042 1.0000\n Mg Mg3 1.0 0.354958 0.645042 0.14504199999999992 1.0000\n Mg Mg4 1.0 0.8549579999999999 0.8549579999999999 0.8549579999999999 1.0000\n B B1 1.0 0.09552599999999999 0.595525 0.904475 1.0000\n B B2 1.0 0.595526 0.904475 0.095525 1.0000\n B B3 1.0 0.904474 0.095525 0.595525 1.0000\n B B4 1.0 0.404474 0.4044749999999998 0.4044749999999998 1.0000\n O O1 1.0 0.9624219999999998 0.5855449999999998 0.754836 1.0000\n O O2 1.0 0.245164 0.462422 0.9144549999999997 1.0000\n O O3 1.0 0.08554499999999995 0.745164 0.037578 1.0000\n O O4 1.0 0.462422 0.9144549999999997 0.245164 1.0000\n O O5 1.0 0.745164 0.037578 0.08554499999999995 1.0000\n O O6 1.0 0.5855449999999998 0.754836 0.9624219999999998 1.0000\n O O7 1.0 0.037578 0.08554499999999995 0.745164 1.0000\n O O8 1.0 0.754836 0.9624219999999998 0.5855449999999998 1.0000\n O O9 1.0 0.9144549999999997 0.245164 0.462422 1.0000\n O O10 1.0 0.5375779999999999 0.41445499999999996 0.25483599999999995 1.0000\n O O11 1.0 0.25483599999999995 0.5375779999999999 0.41445499999999996 1.0000\n O O12 1.0 0.41445499999999996 0.25483599999999995 0.5375779999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Mg4B4O12Cl\n_chemical_formula_sum \"K4 Mg4 B4 O12 Cl1\"\n_cell_length_a 6.908451\n_cell_length_b 6.908451\n_cell_length_c 6.908451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36596999999999996 0.86597 0.63403 1.0000\n K K2 1.0 0.86597 0.63403 0.36596999999999996 1.0000\n K K3 1.0 0.63403 0.36596999999999996 0.86597 1.0000\n K K4 1.0 0.13403 0.13403 0.13403 1.0000\n Mg Mg1 1.0 0.645042 0.14504199999999992 0.354958 1.0000\n Mg Mg2 1.0 0.14504199999999992 0.354958 0.645042 1.0000\n Mg Mg3 1.0 0.354958 0.645042 0.14504199999999992 1.0000\n Mg Mg4 1.0 0.8549579999999999 0.8549579999999999 0.8549579999999999 1.0000\n B B1 1.0 0.09552599999999999 0.595525 0.904475 1.0000\n B B2 1.0 0.595526 0.904475 0.095525 1.0000\n B B3 1.0 0.904474 0.095525 0.595525 1.0000\n B B4 1.0 0.404474 0.4044749999999998 0.4044749999999998 1.0000\n O O1 1.0 0.9624219999999998 0.5855449999999998 0.754836 1.0000\n O O2 1.0 0.245164 0.462422 0.9144549999999997 1.0000\n O O3 1.0 0.08554499999999995 0.745164 0.037578 1.0000\n O O4 1.0 0.462422 0.9144549999999997 0.245164 1.0000\n O O5 1.0 0.745164 0.037578 0.08554499999999995 1.0000\n O O6 1.0 0.5855449999999998 0.754836 0.9624219999999998 1.0000\n O O7 1.0 0.037578 0.08554499999999995 0.745164 1.0000\n O O8 1.0 0.754836 0.9624219999999998 0.5855449999999998 1.0000\n O O9 1.0 0.9144549999999997 0.245164 0.462422 1.0000\n O O10 1.0 0.5375779999999999 0.41445499999999996 0.25483599999999995 1.0000\n O O11 1.0 0.25483599999999995 0.5375779999999999 0.41445499999999996 1.0000\n O O12 1.0 0.41445499999999996 0.25483599999999995 0.5375779999999999 1.0000\n Cl Cl1 1.0 0.23005907899999992 0.432134454 0.7062963399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de1bd1bd-0054-4bfa-9bcc-b390e48a37ce", "mp_id": "mp-1210838", "action_prompt": "Insert a Se atom in the line between atoms at indices 26 and 2, and the inserted atom must be 2.10 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10Se\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10 Se1\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n Se Se1 1.0 0.353087224 0.0 0.327863537 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e92fef4f-46e2-4049-b983-f95f571b811b", "mp_id": "mp-1079648", "action_prompt": "Insert a Pr atom in the line between atoms at indices 4 and 7, and the inserted atom must be 4.69 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Ge4Rh4\n_chemical_formula_sum \"U2 Ge4 Rh4\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Ge4Rh4Pr\n_chemical_formula_sum \"U2 Ge4 Rh4 Pr1\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n Pr Pr1 1.0 0.25799999999999995 0.4999999999999999 0.4203554520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "024d8159-ee2d-4d6a-a35b-ff60b106ab63", "mp_id": "mp-1238837", "action_prompt": "Insert a Sm atom in the line between atoms at indices 10 and 13, and the inserted atom must be 3.23 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural B24H24\n_chemical_formula_sum \"B24 H24\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n", "output": "data_image0\n_chemical_formula_structural B24H24Sm\n_chemical_formula_sum \"B24 H24 Sm1\"\n_cell_length_a 7.11935317\n_cell_length_b 7.11935317\n_cell_length_c 10.82884391\n_cell_angle_alpha 89.73188219\n_cell_angle_beta 89.73188219\n_cell_angle_gamma 117.91767792000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.8162709999999995 0.16668499999999994 0.594465 1.0000\n B B2 1.0 0.833315 0.183729 0.905535 1.0000\n B B3 1.0 0.18372899999999986 0.8333149999999999 0.405535 1.0000\n B B4 1.0 0.1666849999999999 0.8162709999999997 0.094465 1.0000\n B B5 1.0 0.8780299999999996 0.98935 0.682367 1.0000\n B B6 1.0 0.01065 0.12197 0.8176329999999999 1.0000\n B B7 1.0 0.12196999999999995 0.010649999999999998 0.317633 1.0000\n B B8 1.0 0.9893499999999998 0.8780299999999998 0.182367 1.0000\n B B9 1.0 0.6371099999999996 0.224795 0.682851 1.0000\n B B10 1.0 0.775205 0.36288999999999993 0.817149 1.0000\n B B11 1.0 0.36289 0.775205 0.317149 1.0000\n B B12 1.0 0.22479499999999986 0.6371099999999998 0.182851 1.0000\n B B13 1.0 0.7369659999999999 0.941424 0.824258 1.0000\n B B14 1.0 0.058575999999999996 0.263034 0.675742 1.0000\n B B15 1.0 0.2630339999999999 0.058575999999999996 0.175742 1.0000\n B B16 1.0 0.9414239999999997 0.736966 0.32425799999999994 1.0000\n B B17 1.0 0.591448 0.086683 0.823794 1.0000\n B B18 1.0 0.9133169999999999 0.408552 0.676206 1.0000\n B B19 1.0 0.4085519999999998 0.9133169999999999 0.17620599999999997 1.0000\n B B20 1.0 0.08668299999999993 0.591448 0.323794 1.0000\n B B21 1.0 0.609042 0.961399 0.685445 1.0000\n B B22 1.0 0.03860100000000001 0.390958 0.814555 1.0000\n B B23 1.0 0.39095799999999986 0.038601 0.314555 1.0000\n B B24 1.0 0.961399 0.609042 0.185445 1.0000\n H H1 1.0 0.8552539999999998 0.9048129999999999 0.129738 1.0000\n H H2 1.0 0.095187 0.144746 0.370262 1.0000\n H H3 1.0 0.144746 0.095187 0.870262 1.0000\n H H4 1.0 0.9048129999999999 0.855254 0.629738 1.0000\n H H5 1.0 0.505727 0.26067199999999996 0.632417 1.0000\n H H6 1.0 0.7393279999999998 0.494273 0.8675829999999999 1.0000\n H H7 1.0 0.4942729999999999 0.739328 0.367583 1.0000\n H H8 1.0 0.260672 0.505727 0.132417 1.0000\n H H9 1.0 0.6656409999999997 0.768078 0.8752059999999999 1.0000\n H H10 1.0 0.231922 0.334359 0.624794 1.0000\n H H11 1.0 0.33435899999999996 0.23192199999999996 0.124794 1.0000\n H H12 1.0 0.7680779999999999 0.665641 0.375206 1.0000\n H H13 1.0 0.43058899999999983 0.031809 0.885587 1.0000\n H H14 1.0 0.9681909999999997 0.569411 0.614413 1.0000\n H H15 1.0 0.569411 0.9681909999999998 0.114413 1.0000\n H H16 1.0 0.03180899999999993 0.4305889999999999 0.385587 1.0000\n H H17 1.0 0.4648699999999998 0.8123209999999998 0.638688 1.0000\n H H18 1.0 0.18767899999999998 0.53513 0.8613119999999999 1.0000\n H H19 1.0 0.5351299999999998 0.187679 0.361312 1.0000\n H H20 1.0 0.8123209999999995 0.46486999999999984 0.138688 1.0000\n H H21 1.0 0.19125699999999987 0.844258 0.517194 1.0000\n H H22 1.0 0.15574200000000005 0.8087430000000001 0.9828059999999998 1.0000\n H H23 1.0 0.808743 0.155742 0.482806 1.0000\n H H24 1.0 0.8442579999999994 0.191257 0.017194 1.0000\n Sm Sm1 1.0 0.167824726 0.44690338900000004 0.5470071129999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22452fc6-6ea5-4e34-b978-e3b6c60079bc", "mp_id": "mp-1205925", "action_prompt": "Insert a Md atom in the line between atoms at indices 2 and 6, and the inserted atom must be 2.42 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4In2Au4\n_chemical_formula_sum \"Sm4 In2 Au4\"\n_cell_length_a 8.02911356\n_cell_length_b 8.02911356\n_cell_length_c 3.80318969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6728862399999996 0.17288624 0.5 1.0000\n Sm Sm2 1.0 0.32711376 0.82711376 0.5 1.0000\n Sm Sm3 1.0 0.17288624 0.32711376 0.5 1.0000\n Sm Sm4 1.0 0.82711376 0.6728862399999996 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12649132999999996 0.62649133 0.0 1.0000\n Au Au2 1.0 0.8735086699999997 0.37350867 0.0 1.0000\n Au Au3 1.0 0.62649133 0.8735086699999997 0.0 1.0000\n Au Au4 1.0 0.37350867 0.12649132999999996 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4In2Au4Md\n_chemical_formula_sum \"Sm4 In2 Au4 Md1\"\n_cell_length_a 8.02911356\n_cell_length_b 8.02911356\n_cell_length_c 3.80318969\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.6728862399999996 0.17288624 0.5 1.0000\n Sm Sm2 1.0 0.32711376 0.82711376 0.5 1.0000\n Sm Sm3 1.0 0.17288624 0.32711376 0.5 1.0000\n Sm Sm4 1.0 0.82711376 0.6728862399999996 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12649132999999996 0.62649133 0.0 1.0000\n Au Au2 1.0 0.8735086699999997 0.37350867 0.0 1.0000\n Au Au3 1.0 0.62649133 0.8735086699999997 0.0 1.0000\n Au Au4 1.0 0.37350867 0.12649132999999996 0.0 1.0000\n Md Md1 1.0 0.13651263055999996 0.56182577488 0.10799999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf77aefc-abd4-4c2f-8a4a-767dd9ee0aa2", "mp_id": "mp-1110571", "action_prompt": "Insert a Ho atom in the line between atoms at indices 7 and 9, and the inserted atom must be 2.71 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3CrF6\n_chemical_formula_sum \"Na3 Cr1 F6\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3CrF6Ho\n_chemical_formula_sum \"Na3 Cr1 F6 Ho1\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n Ho Ho1 1.0 0.2981847740000001 0.23375300000000004 0.7018152259999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c16ab9d2-5d23-45b3-8a2d-8ac8ea8ae908", "mp_id": "mp-1202750", "action_prompt": "Insert a Li atom in the line between atoms at indices 30 and 20, and the inserted atom must be 4.03 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd5P12Ru19\n_chemical_formula_sum \"Nd5 P12 Ru19\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd5P12Ru19Li\n_chemical_formula_sum \"Nd5 P12 Ru19 Li1\"\n_cell_length_a 12.62692714\n_cell_length_b 12.62692714\n_cell_length_c 4.014182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.184308 0.4999999999999999 1.0000\n Nd Nd2 1.0 0.8156920000000002 0.815692 0.4999999999999999 1.0000\n Nd Nd3 1.0 0.18430800000000003 0.0 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.6666670000000001 0.333333 0.0 1.0000\n Nd Nd5 1.0 0.333333 0.666667 0.0 1.0000\n P P1 1.0 0.0 0.813265 0.0 1.0000\n P P2 1.0 0.186735 0.18673500000000004 0.0 1.0000\n P P3 1.0 0.813265 0.0 0.0 1.0000\n P P4 1.0 0.6935820000000003 0.169923 0.4999999999999999 1.0000\n P P5 1.0 0.830077 0.523659 0.4999999999999999 1.0000\n P P6 1.0 0.476341 0.306418 0.4999999999999999 1.0000\n P P7 1.0 0.1699229999999999 0.693582 0.4999999999999999 1.0000\n P P8 1.0 0.523659 0.830077 0.4999999999999999 1.0000\n P P9 1.0 0.306418 0.47634100000000007 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.37426800000000005 0.0 1.0000\n P P11 1.0 0.625732 0.625732 0.0 1.0000\n P P12 1.0 0.374268 0.0 0.0 1.0000\n Ru Ru1 1.0 0.0 0.554784 0.0 1.0000\n Ru Ru2 1.0 0.445216 0.445216 0.0 1.0000\n Ru Ru3 1.0 0.554784 0.0 0.0 1.0000\n Ru Ru4 1.0 0.0 0.715566 0.4999999999999999 1.0000\n Ru Ru5 1.0 0.284434 0.284434 0.4999999999999999 1.0000\n Ru Ru6 1.0 0.715566 0.0 0.4999999999999999 1.0000\n Ru Ru7 1.0 0.8062590000000001 0.184179 0.0 1.0000\n Ru Ru8 1.0 0.815821 0.62208 0.0 1.0000\n Ru Ru9 1.0 0.3779200000000001 0.19374099999999997 0.0 1.0000\n Ru Ru10 1.0 0.18417900000000018 0.8062590000000001 0.0 1.0000\n Ru Ru11 1.0 0.6220800000000001 0.8158210000000001 0.0 1.0000\n Ru Ru12 1.0 0.193741 0.37792 0.0 1.0000\n Ru Ru13 1.0 0.875191 0.365791 0.4999999999999999 1.0000\n Ru Ru14 1.0 0.6342090000000001 0.5094 0.4999999999999999 1.0000\n Ru Ru15 1.0 0.4906 0.124809 0.4999999999999999 1.0000\n Ru Ru16 1.0 0.3657910000000001 0.875191 0.4999999999999999 1.0000\n Ru Ru17 1.0 0.5094 0.634209 0.4999999999999999 1.0000\n Ru Ru18 1.0 0.124809 0.4906 0.4999999999999999 1.0000\n Ru Ru19 1.0 0.0 0.0 0.0 1.0000\n Li Li1 1.0 0.367207011 0.596195886 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6909303b-195f-4f14-8dba-95852cb501a1", "mp_id": "mp-1101922", "action_prompt": "Insert a Lr atom in the line between atoms at indices 10 and 9, and the inserted atom must be 2.18 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Fe8\n_chemical_formula_sum \"Eu4 Fe8\"\n_cell_length_a 5.501304\n_cell_length_b 5.50130398\n_cell_length_c 8.536266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.44265699999999986 1.0000\n Eu Eu2 1.0 0.6666670000000001 0.333333 0.557343 1.0000\n Eu Eu3 1.0 0.6666670000000001 0.333333 0.9426569999999999 1.0000\n Eu Eu4 1.0 0.333333 0.666667 0.057343 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.852858 0.147142 0.25 1.0000\n Fe Fe4 1.0 0.852858 0.705717 0.25 1.0000\n Fe Fe5 1.0 0.294283 0.147142 0.25 1.0000\n Fe Fe6 1.0 0.14714199999999994 0.8528580000000001 0.75 1.0000\n Fe Fe7 1.0 0.147142 0.294283 0.75 1.0000\n Fe Fe8 1.0 0.7057169999999999 0.8528580000000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Fe8Lr\n_chemical_formula_sum \"Eu4 Fe8 Lr1\"\n_cell_length_a 5.501304\n_cell_length_b 5.50130398\n_cell_length_c 8.536266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.333333 0.666667 0.44265699999999986 1.0000\n Eu Eu2 1.0 0.6666670000000001 0.333333 0.557343 1.0000\n Eu Eu3 1.0 0.6666670000000001 0.333333 0.9426569999999999 1.0000\n Eu Eu4 1.0 0.333333 0.666667 0.057343 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.852858 0.147142 0.25 1.0000\n Fe Fe4 1.0 0.852858 0.705717 0.25 1.0000\n Fe Fe5 1.0 0.294283 0.147142 0.25 1.0000\n Fe Fe6 1.0 0.14714199999999994 0.8528580000000001 0.75 1.0000\n Fe Fe7 1.0 0.147142 0.294283 0.75 1.0000\n Fe Fe8 1.0 0.7057169999999999 0.8528580000000001 0.75 1.0000\n Lr Lr1 1.0 0.14714199999999997 0.691429825 0.75 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecfbbda2-d075-418c-839a-2f42418fe75a", "mp_id": "mp-1246013", "action_prompt": "Insert a Rn atom in the line between atoms at indices 10 and 4, and the inserted atom must be 2.65 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2C3N6\n_chemical_formula_sum \"V2 C3 N6\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2C3N6Rn\n_chemical_formula_sum \"V2 C3 N6 Rn1\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n Rn Rn1 1.0 0.0005856000000000113 0.19170719999999997 0.5474831359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05006b47-be5a-4a96-9280-8a81104e757a", "mp_id": "mp-1180291", "action_prompt": "Insert a Li atom in the line between atoms at indices 21 and 10, and the inserted atom must be 2.47 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnFe2P2O18\n_chemical_formula_sum \"Mn1 Fe2 P2 O18\"\n_cell_length_a 5.325432\n_cell_length_b 7.22015907\n_cell_length_c 10.10152247\n_cell_angle_alpha 96.54352773\n_cell_angle_beta 99.75977914\n_cell_angle_gamma 110.21982185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.491176 0.40681100000000003 0.177512 1.0000\n P P2 1.0 0.508824 0.593189 0.822488 1.0000\n O O1 1.0 0.565031 0.391312 0.328104 1.0000\n O O2 1.0 0.434969 0.608688 0.671896 1.0000\n O O3 1.0 0.752617 0.507927 0.127869 1.0000\n O O4 1.0 0.24738300000000002 0.492073 0.8721310000000001 1.0000\n O O5 1.0 0.359896 0.183717 0.09257700000000002 1.0000\n O O6 1.0 0.640104 0.816283 0.907423 1.0000\n O O7 1.0 0.298002 0.521894 0.156128 1.0000\n O O8 1.0 0.7019980000000002 0.47810600000000014 0.8438720000000001 1.0000\n O O9 1.0 0.00030200000000009803 0.9392630000000002 0.17040600000000003 1.0000\n O O10 1.0 0.9996979999999999 0.06073699999999998 0.8295939999999999 1.0000\n O O11 1.0 0.306717 0.151695 0.539438 1.0000\n O O12 1.0 0.693283 0.848305 0.460562 1.0000\n O O13 1.0 0.19587299999999996 0.487764 0.421465 1.0000\n O O14 1.0 0.804127 0.512236 0.578535 1.0000\n O O15 1.0 0.6284959999999999 0.8975260000000002 0.35083000000000003 1.0000\n O O16 1.0 0.37150399999999995 0.10247399999999995 0.64917 1.0000\n O O17 1.0 0.13412800000000002 0.8010180000000002 0.008491 1.0000\n O O18 1.0 0.865872 0.198982 0.991509 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnFe2P2O18Li\n_chemical_formula_sum \"Mn1 Fe2 P2 O18 Li1\"\n_cell_length_a 5.325432\n_cell_length_b 7.22015907\n_cell_length_c 10.10152247\n_cell_angle_alpha 96.54352773\n_cell_angle_beta 99.75977914\n_cell_angle_gamma 110.21982185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.491176 0.40681100000000003 0.177512 1.0000\n P P2 1.0 0.508824 0.593189 0.822488 1.0000\n O O1 1.0 0.565031 0.391312 0.328104 1.0000\n O O2 1.0 0.434969 0.608688 0.671896 1.0000\n O O3 1.0 0.752617 0.507927 0.127869 1.0000\n O O4 1.0 0.24738300000000002 0.492073 0.8721310000000001 1.0000\n O O5 1.0 0.359896 0.183717 0.09257700000000002 1.0000\n O O6 1.0 0.640104 0.816283 0.907423 1.0000\n O O7 1.0 0.298002 0.521894 0.156128 1.0000\n O O8 1.0 0.7019980000000002 0.47810600000000014 0.8438720000000001 1.0000\n O O9 1.0 0.00030200000000009803 0.9392630000000002 0.17040600000000003 1.0000\n O O10 1.0 0.9996979999999999 0.06073699999999998 0.8295939999999999 1.0000\n O O11 1.0 0.306717 0.151695 0.539438 1.0000\n O O12 1.0 0.693283 0.848305 0.460562 1.0000\n O O13 1.0 0.19587299999999996 0.487764 0.421465 1.0000\n O O14 1.0 0.804127 0.512236 0.578535 1.0000\n O O15 1.0 0.6284959999999999 0.8975260000000002 0.35083000000000003 1.0000\n O O16 1.0 0.37150399999999995 0.10247399999999995 0.64917 1.0000\n O O17 1.0 0.13412800000000002 0.8010180000000002 0.008491 1.0000\n O O18 1.0 0.865872 0.198982 0.991509 1.0000\n Li Li1 1.0 0.27276542400000003 0.8052006100000001 0.254798368 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad6de956-4f40-4643-b25e-2f12d69fc08f", "mp_id": "mp-3792", "action_prompt": "Insert a Eu atom in the line between atoms at indices 0 and 9, and the inserted atom must be 3.17 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Al4O12\n_chemical_formula_sum \"Y4 Al4 O12\"\n_cell_length_a 5.17603105\n_cell_length_b 5.31735851\n_cell_length_c 7.37249317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.01185074 0.94765401 0.7500000000000001 1.0000\n Y Y2 1.0 0.51185074 0.55234599 0.25 1.0000\n Y Y3 1.0 0.4881492600000001 0.44765401 0.7500000000000001 1.0000\n Y Y4 1.0 0.98814926 0.05234599 0.25 1.0000\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.70632899 0.29344831 0.45608442 1.0000\n O O2 1.0 0.20632899 0.20655169000000007 0.54391558 1.0000\n O O3 1.0 0.79367101 0.79344831 0.04391558 1.0000\n O O4 1.0 0.29367101 0.70655169 0.9560844200000003 1.0000\n O O5 1.0 0.29367101 0.70655169 0.54391558 1.0000\n O O6 1.0 0.79367101 0.79344831 0.45608442 1.0000\n O O7 1.0 0.20632899 0.20655169000000007 0.9560844200000003 1.0000\n O O8 1.0 0.70632899 0.29344831 0.04391558 1.0000\n O O9 1.0 0.08318942 0.47872403 0.25 1.0000\n O O10 1.0 0.5831894200000001 0.02127597 0.7500000000000001 1.0000\n O O11 1.0 0.41681058000000004 0.9787240300000002 0.25 1.0000\n O O12 1.0 0.91681058 0.52127597 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Al4O12Eu\n_chemical_formula_sum \"Y4 Al4 O12 Eu1\"\n_cell_length_a 5.17603105\n_cell_length_b 5.31735851\n_cell_length_c 7.37249317\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.01185074 0.94765401 0.7500000000000001 1.0000\n Y Y2 1.0 0.51185074 0.55234599 0.25 1.0000\n Y Y3 1.0 0.4881492600000001 0.44765401 0.7500000000000001 1.0000\n Y Y4 1.0 0.98814926 0.05234599 0.25 1.0000\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.70632899 0.29344831 0.45608442 1.0000\n O O2 1.0 0.20632899 0.20655169000000007 0.54391558 1.0000\n O O3 1.0 0.79367101 0.79344831 0.04391558 1.0000\n O O4 1.0 0.29367101 0.70655169 0.9560844200000003 1.0000\n O O5 1.0 0.29367101 0.70655169 0.54391558 1.0000\n O O6 1.0 0.79367101 0.79344831 0.45608442 1.0000\n O O7 1.0 0.20632899 0.20655169000000007 0.9560844200000003 1.0000\n O O8 1.0 0.70632899 0.29344831 0.04391558 1.0000\n O O9 1.0 0.08318942 0.47872403 0.25 1.0000\n O O10 1.0 0.5831894200000001 0.02127597 0.7500000000000001 1.0000\n O O11 1.0 0.41681058000000004 0.9787240300000002 0.25 1.0000\n O O12 1.0 0.91681058 0.52127597 0.7500000000000001 1.0000\n Eu Eu1 1.0 0.15401434074999998 0.40590821408000005 0.5993522889799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cea01f9d-8f7f-46f6-8adc-f5c344e1a379", "mp_id": "mp-607917", "action_prompt": "Insert a Yb atom in the line between atoms at indices 20 and 1, and the inserted atom must be 1.49 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12\n_chemical_formula_sum \"La21 Fe8 Sn7 C12\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n", "output": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12Yb\n_chemical_formula_sum \"La21 Fe8 Sn7 C12 Yb1\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n Yb Yb1 1.0 0.36474200000000007 0.36474199999999996 0.777550179 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c48388ce-a807-472d-acb4-30913abd78db", "mp_id": "mp-2228789", "action_prompt": "Insert a Hs atom in the line between atoms at indices 12 and 13, and the inserted atom must be 0.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O6F6\n_chemical_formula_sum \"Mg1 Fe6 O6 F6\"\n_cell_length_a 6.93682881\n_cell_length_b 15.10297566\n_cell_length_c 3.10243694\n_cell_angle_alpha 90.08972542\n_cell_angle_beta 90.08295703\n_cell_angle_gamma 135.01619084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.964388 0.494263 0.545554 1.0000\n Fe Fe1 1.0 0.989621 0.003609 0.9956079999999997 1.0000\n Fe Fe2 1.0 0.060850000000000036 0.351509 0.029208 1.0000\n Fe Fe3 1.0 0.07964400000000002 0.710935 0.024104 1.0000\n Fe Fe4 1.0 0.355616 0.270591 0.49541499999999994 1.0000\n Fe Fe5 1.0 0.505185 0.671808 0.494115 1.0000\n Fe Fe6 1.0 0.520132 0.997353 0.507159 1.0000\n O O1 1.0 0.21275300000000003 0.346087 0.52888 1.0000\n O O2 1.0 0.19602399999999998 0.679197 0.525223 1.0000\n O O3 1.0 0.294541 0.178793 0.9945269999999999 1.0000\n O O4 1.0 0.22623099999999996 0.525232 0.036212 1.0000\n O O5 1.0 0.3153640000000003 0.885736 0.006673999999999998 1.0000\n O O6 1.0 0.7946059999999996 0.994095 0.4965589999999999 1.0000\n F F1 1.0 0.18081799999999992 0.990992 0.49705699999999997 1.0000\n F F2 1.0 0.7441070000000001 0.46789000000000003 0.04302899999999999 1.0000\n F F3 1.0 0.717264 0.803241 0.982538 1.0000\n F F4 1.0 0.7053329999999999 0.13195 0.012094 1.0000\n F F5 1.0 0.804428 0.322388 0.526678 1.0000\n F F6 1.0 0.813093 0.669703 0.5093649999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O6F6Hs\n_chemical_formula_sum \"Mg1 Fe6 O6 F6 Hs1\"\n_cell_length_a 6.93682881\n_cell_length_b 15.10297566\n_cell_length_c 3.10243694\n_cell_angle_alpha 90.08972542\n_cell_angle_beta 90.08295703\n_cell_angle_gamma 135.01619084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.964388 0.494263 0.545554 1.0000\n Fe Fe1 1.0 0.989621 0.003609 0.9956079999999997 1.0000\n Fe Fe2 1.0 0.060850000000000036 0.351509 0.029208 1.0000\n Fe Fe3 1.0 0.07964400000000002 0.710935 0.024104 1.0000\n Fe Fe4 1.0 0.355616 0.270591 0.49541499999999994 1.0000\n Fe Fe5 1.0 0.505185 0.671808 0.494115 1.0000\n Fe Fe6 1.0 0.520132 0.997353 0.507159 1.0000\n O O1 1.0 0.21275300000000003 0.346087 0.52888 1.0000\n O O2 1.0 0.19602399999999998 0.679197 0.525223 1.0000\n O O3 1.0 0.294541 0.178793 0.9945269999999999 1.0000\n O O4 1.0 0.22623099999999996 0.525232 0.036212 1.0000\n O O5 1.0 0.3153640000000003 0.885736 0.006673999999999998 1.0000\n O O6 1.0 0.7946059999999996 0.994095 0.4965589999999999 1.0000\n F F1 1.0 0.18081799999999992 0.990992 0.49705699999999997 1.0000\n F F2 1.0 0.7441070000000001 0.46789000000000003 0.04302899999999999 1.0000\n F F3 1.0 0.717264 0.803241 0.982538 1.0000\n F F4 1.0 0.7053329999999999 0.13195 0.012094 1.0000\n F F5 1.0 0.804428 0.322388 0.526678 1.0000\n F F6 1.0 0.813093 0.669703 0.5093649999999998 1.0000\n Hs Hs1 1.0 0.675531128 0.9934930180000001 0.4966556119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73716ab8-0111-4817-ba03-c87a73b292c7", "mp_id": "mp-2232136", "action_prompt": "Insert a Ds atom in the line between atoms at indices 9 and 1, and the inserted atom must be 2.30 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2RbTbMgV2O8\n_chemical_formula_sum \"K2 Rb1 Tb1 Mg1 V2 O8\"\n_cell_length_a 6.198612\n_cell_length_b 6.22052788\n_cell_length_c 8.38343734\n_cell_angle_alpha 93.4753762\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.88352324999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.701714 0.40342600000000006 0.74706 1.0000\n K K2 1.0 0.298286 0.596574 0.25294 1.0000\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V1 1.0 0.693629 0.3872570000000001 0.245083 1.0000\n V V2 1.0 0.306371 0.612743 0.754916 1.0000\n O O1 1.0 0.814634 0.191354 0.132824 1.0000\n O O2 1.0 0.85021 0.700421 0.18781 1.0000\n O O3 1.0 0.376719 0.191354 0.132824 1.0000\n O O4 1.0 0.623281 0.808646 0.867176 1.0000\n O O5 1.0 0.14979 0.299579 0.81219 1.0000\n O O6 1.0 0.185366 0.808646 0.867176 1.0000\n O O7 1.0 0.32616900000000004 0.65234 0.553741 1.0000\n O O8 1.0 0.673831 0.34766 0.446259 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2RbTbMgV2O8Ds\n_chemical_formula_sum \"K2 Rb1 Tb1 Mg1 V2 O8 Ds1\"\n_cell_length_a 6.198612\n_cell_length_b 6.22052788\n_cell_length_c 8.38343734\n_cell_angle_alpha 93.4753762\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.88352324999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.701714 0.40342600000000006 0.74706 1.0000\n K K2 1.0 0.298286 0.596574 0.25294 1.0000\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V1 1.0 0.693629 0.3872570000000001 0.245083 1.0000\n V V2 1.0 0.306371 0.612743 0.754916 1.0000\n O O1 1.0 0.814634 0.191354 0.132824 1.0000\n O O2 1.0 0.85021 0.700421 0.18781 1.0000\n O O3 1.0 0.376719 0.191354 0.132824 1.0000\n O O4 1.0 0.623281 0.808646 0.867176 1.0000\n O O5 1.0 0.14979 0.299579 0.81219 1.0000\n O O6 1.0 0.185366 0.808646 0.867176 1.0000\n O O7 1.0 0.32616900000000004 0.65234 0.553741 1.0000\n O O8 1.0 0.673831 0.34766 0.446259 1.0000\n Ds Ds1 1.0 0.314992229 0.51026214 0.22735529200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ad8aa62-b3bf-4492-813a-489790af18cd", "mp_id": "mp-804134", "action_prompt": "Insert a Mt atom in the line between atoms at indices 3 and 10, and the inserted atom must be 3.55 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ni3Sb2O10\n_chemical_formula_sum \"Li5 Ni3 Sb2 O10\"\n_cell_length_a 5.23986\n_cell_length_b 5.36264358\n_cell_length_c 7.922721919999999\n_cell_angle_alpha 106.90686584\n_cell_angle_beta 102.75707066000001\n_cell_angle_gamma 101.80098846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.458301 0.115147 0.3845 1.0000\n Li Li2 1.0 0.803 0.684049 0.808188 1.0000\n Li Li3 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Li Li4 1.0 0.197 0.315951 0.191812 1.0000\n Li Li5 1.0 0.5416989999999998 0.8848529999999999 0.6154999999999998 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.909514 0.099147 0.897791 1.0000\n Ni Ni3 1.0 0.09048599999999998 0.900853 0.10220899999999998 1.0000\n Sb Sb1 1.0 0.702386 0.300774 0.702346 1.0000\n Sb Sb2 1.0 0.297614 0.699226 0.297654 1.0000\n O O1 1.0 0.38204999999999995 0.38839399999999996 0.83536 1.0000\n O O2 1.0 0.4705539999999999 0.827794 0.9386359999999999 1.0000\n O O3 1.0 0.027411000000000005 0.22561499999999998 0.5529 1.0000\n O O4 1.0 0.73631 0.989193 0.245739 1.0000\n O O5 1.0 0.128562 0.57972 0.656233 1.0000\n O O6 1.0 0.871438 0.42027999999999993 0.343767 1.0000\n O O7 1.0 0.2636899999999999 0.010806999999999898 0.754261 1.0000\n O O8 1.0 0.972589 0.774385 0.4471 1.0000\n O O9 1.0 0.529446 0.172206 0.061364 1.0000\n O O10 1.0 0.61795 0.611606 0.16464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ni3Sb2O10Mt\n_chemical_formula_sum \"Li5 Ni3 Sb2 O10 Mt1\"\n_cell_length_a 5.23986\n_cell_length_b 5.36264358\n_cell_length_c 7.922721919999999\n_cell_angle_alpha 106.90686584\n_cell_angle_beta 102.75707066000001\n_cell_angle_gamma 101.80098846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.458301 0.115147 0.3845 1.0000\n Li Li2 1.0 0.803 0.684049 0.808188 1.0000\n Li Li3 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Li Li4 1.0 0.197 0.315951 0.191812 1.0000\n Li Li5 1.0 0.5416989999999998 0.8848529999999999 0.6154999999999998 1.0000\n Ni Ni1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.909514 0.099147 0.897791 1.0000\n Ni Ni3 1.0 0.09048599999999998 0.900853 0.10220899999999998 1.0000\n Sb Sb1 1.0 0.702386 0.300774 0.702346 1.0000\n Sb Sb2 1.0 0.297614 0.699226 0.297654 1.0000\n O O1 1.0 0.38204999999999995 0.38839399999999996 0.83536 1.0000\n O O2 1.0 0.4705539999999999 0.827794 0.9386359999999999 1.0000\n O O3 1.0 0.027411000000000005 0.22561499999999998 0.5529 1.0000\n O O4 1.0 0.73631 0.989193 0.245739 1.0000\n O O5 1.0 0.128562 0.57972 0.656233 1.0000\n O O6 1.0 0.871438 0.42027999999999993 0.343767 1.0000\n O O7 1.0 0.2636899999999999 0.010806999999999898 0.754261 1.0000\n O O8 1.0 0.972589 0.774385 0.4471 1.0000\n O O9 1.0 0.529446 0.172206 0.061364 1.0000\n O O10 1.0 0.61795 0.611606 0.16464 1.0000\n Mt Mt1 1.0 0.33208649999999995 0.36883439 0.66160204 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d6f4e84-647e-40ad-be07-ab8a0a38d427", "mp_id": "mp-1233214", "action_prompt": "Insert a Cf atom in the line between atoms at indices 5 and 18, and the inserted atom must be 4.05 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Y2MgFe4O10\n_chemical_formula_sum \"Ba2 Y2 Mg1 Fe4 O10\"\n_cell_length_a 3.868654\n_cell_length_b 8.214905\n_cell_length_c 8.698939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.077357 0.453429 1.0000\n Ba Ba2 1.0 0.0 0.077357 0.046571 1.0000\n Y Y1 1.0 0.0 0.539309 0.027991 1.0000\n Y Y2 1.0 0.0 0.539309 0.472009 1.0000\n Mg Mg1 1.0 0.0 0.905043 0.75 1.0000\n Fe Fe1 1.0 0.499999 0.751489 0.25 1.0000\n Fe Fe2 1.0 0.499999 0.259838 0.75 1.0000\n Fe Fe3 1.0 0.499999 0.322198 0.25 1.0000\n Fe Fe4 1.0 0.499999 0.659555 0.75 1.0000\n O O1 1.0 0.499999 0.681713 0.488562 1.0000\n O O2 1.0 0.499999 0.328578 0.509092 1.0000\n O O3 1.0 0.499999 0.681713 0.011437 1.0000\n O O4 1.0 0.499999 0.328578 0.990908 1.0000\n O O5 1.0 0.0 0.621798 0.75 1.0000\n O O6 1.0 0.0 0.358081 0.25 1.0000\n O O7 1.0 0.0 0.6995 0.25 1.0000\n O O8 1.0 0.0 0.164971 0.75 1.0000\n O O9 1.0 0.499999 0.041 0.25 1.0000\n O O10 1.0 0.499999 0.912612 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Y2MgFe4O10Cf\n_chemical_formula_sum \"Ba2 Y2 Mg1 Fe4 O10 Cf1\"\n_cell_length_a 3.868654\n_cell_length_b 8.214905\n_cell_length_c 8.698939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.077357 0.453429 1.0000\n Ba Ba2 1.0 0.0 0.077357 0.046571 1.0000\n Y Y1 1.0 0.0 0.539309 0.027991 1.0000\n Y Y2 1.0 0.0 0.539309 0.472009 1.0000\n Mg Mg1 1.0 0.0 0.905043 0.75 1.0000\n Fe Fe1 1.0 0.499999 0.751489 0.25 1.0000\n Fe Fe2 1.0 0.499999 0.259838 0.75 1.0000\n Fe Fe3 1.0 0.499999 0.322198 0.25 1.0000\n Fe Fe4 1.0 0.499999 0.659555 0.75 1.0000\n O O1 1.0 0.499999 0.681713 0.488562 1.0000\n O O2 1.0 0.499999 0.328578 0.509092 1.0000\n O O3 1.0 0.499999 0.681713 0.011437 1.0000\n O O4 1.0 0.499999 0.328578 0.990908 1.0000\n O O5 1.0 0.0 0.621798 0.75 1.0000\n O O6 1.0 0.0 0.358081 0.25 1.0000\n O O7 1.0 0.0 0.6995 0.25 1.0000\n O O8 1.0 0.0 0.164971 0.75 1.0000\n O O9 1.0 0.499999 0.041 0.25 1.0000\n O O10 1.0 0.499999 0.912612 0.75 1.0000\n Cf Cf1 1.0 0.499999 0.895049593 0.6955 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20fceb10-3c34-4b26-a0b8-bc4ec258f8c2", "mp_id": "mp-850933", "action_prompt": "Insert a B atom in the line between atoms at indices 8 and 16, and the inserted atom must be 1.71 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8O14F2\n_chemical_formula_sum \"Fe8 O14 F2\"\n_cell_length_a 7.3298373\n_cell_length_b 7.3298373\n_cell_length_c 6.441564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.54122322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.363109 0.122762 0.75 1.0000\n Fe Fe2 1.0 0.877238 0.636891 0.75 1.0000\n Fe Fe3 1.0 0.6251880000000001 0.374812 0.25 1.0000\n Fe Fe4 1.0 0.11968299999999997 0.880317 0.25 1.0000\n Fe Fe5 1.0 0.8803170000000003 0.11968299999999998 0.75 1.0000\n Fe Fe6 1.0 0.374812 0.625188 0.75 1.0000\n Fe Fe7 1.0 0.122762 0.363109 0.25 1.0000\n Fe Fe8 1.0 0.636891 0.877238 0.25 1.0000\n O O1 1.0 0.02693499999999997 0.973065 0.75 1.0000\n O O2 1.0 0.5322970000000001 0.467703 0.75 1.0000\n O O3 1.0 0.379231 0.127177 0.443202 1.0000\n O O4 1.0 0.872823 0.620769 0.443202 1.0000\n O O5 1.0 0.379231 0.127177 0.056798 1.0000\n O O6 1.0 0.127177 0.379231 0.556798 1.0000\n O O7 1.0 0.620769 0.872823 0.556798 1.0000\n O O8 1.0 0.872823 0.620769 0.056798 1.0000\n O O9 1.0 0.2183249999999999 0.7816749999999999 0.75 1.0000\n O O10 1.0 0.973065 0.026935 0.25 1.0000\n O O11 1.0 0.467703 0.532297 0.25 1.0000\n O O12 1.0 0.7816750000000003 0.21832499999999996 0.25 1.0000\n O O13 1.0 0.127177 0.379231 0.9432019999999999 1.0000\n O O14 1.0 0.620769 0.872823 0.9432019999999999 1.0000\n F F1 1.0 0.7232870000000003 0.276713 0.75 1.0000\n F F2 1.0 0.27671300000000004 0.723287 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8O14F2B\n_chemical_formula_sum \"Fe8 O14 F2 B1\"\n_cell_length_a 7.3298373\n_cell_length_b 7.3298373\n_cell_length_c 6.441564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.54122322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.363109 0.122762 0.75 1.0000\n Fe Fe2 1.0 0.877238 0.636891 0.75 1.0000\n Fe Fe3 1.0 0.6251880000000001 0.374812 0.25 1.0000\n Fe Fe4 1.0 0.11968299999999997 0.880317 0.25 1.0000\n Fe Fe5 1.0 0.8803170000000003 0.11968299999999998 0.75 1.0000\n Fe Fe6 1.0 0.374812 0.625188 0.75 1.0000\n Fe Fe7 1.0 0.122762 0.363109 0.25 1.0000\n Fe Fe8 1.0 0.636891 0.877238 0.25 1.0000\n O O1 1.0 0.02693499999999997 0.973065 0.75 1.0000\n O O2 1.0 0.5322970000000001 0.467703 0.75 1.0000\n O O3 1.0 0.379231 0.127177 0.443202 1.0000\n O O4 1.0 0.872823 0.620769 0.443202 1.0000\n O O5 1.0 0.379231 0.127177 0.056798 1.0000\n O O6 1.0 0.127177 0.379231 0.556798 1.0000\n O O7 1.0 0.620769 0.872823 0.556798 1.0000\n O O8 1.0 0.872823 0.620769 0.056798 1.0000\n O O9 1.0 0.2183249999999999 0.7816749999999999 0.75 1.0000\n O O10 1.0 0.973065 0.026935 0.25 1.0000\n O O11 1.0 0.467703 0.532297 0.25 1.0000\n O O12 1.0 0.7816750000000003 0.21832499999999996 0.25 1.0000\n O O13 1.0 0.127177 0.379231 0.9432019999999999 1.0000\n O O14 1.0 0.620769 0.872823 0.9432019999999999 1.0000\n F F1 1.0 0.7232870000000003 0.276713 0.75 1.0000\n F F2 1.0 0.27671300000000004 0.723287 0.25 1.0000\n B B1 1.0 0.15516629999999992 0.8448336999999999 0.75 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ea1d4a9-c4b1-4136-aa99-d5351c274d99", "mp_id": "mp-776026", "action_prompt": "Insert a Nb atom in the line between atoms at indices 15 and 8, and the inserted atom must be 2.49 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8F24\n_chemical_formula_sum \"Li8 Fe8 F24\"\n_cell_length_a 8.811519\n_cell_length_b 8.811519\n_cell_length_c 6.203392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.24999999999999994 0.24999999999999994 0.75 1.0000\n Li Li4 1.0 0.75 0.24999999999999994 0.25 1.0000\n Li Li5 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Li Li6 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Li Li7 1.0 0.24999999999999994 0.75 0.25 1.0000\n Li Li8 1.0 0.75 0.75 0.75 1.0000\n Fe Fe1 1.0 0.335668 0.909074 0.716218 1.0000\n Fe Fe2 1.0 0.4090739999999998 0.16433199999999992 0.21621800000000005 1.0000\n Fe Fe3 1.0 0.090926 0.335668 0.283782 1.0000\n Fe Fe4 1.0 0.16433199999999992 0.590926 0.7837820000000001 1.0000\n Fe Fe5 1.0 0.8356679999999996 0.4090739999999998 0.7837820000000001 1.0000\n Fe Fe6 1.0 0.909074 0.664332 0.283782 1.0000\n Fe Fe7 1.0 0.590926 0.8356679999999996 0.21621800000000005 1.0000\n Fe Fe8 1.0 0.664332 0.090926 0.716218 1.0000\n F F1 1.0 0.16255199999999997 0.049424 0.6712570000000001 1.0000\n F F2 1.0 0.632961 0.054017 0.29674 1.0000\n F F3 1.0 0.19521499999999992 0.185528 0.067639 1.0000\n F F4 1.0 0.445983 0.1329609999999999 0.79674 1.0000\n F F5 1.0 0.9505759999999999 0.16255199999999997 0.3287430000000001 1.0000\n F F6 1.0 0.814472 0.19521499999999992 0.9323610000000002 1.0000\n F F7 1.0 0.6855279999999998 0.304785 0.567639 1.0000\n F F8 1.0 0.5494239999999998 0.33744799999999986 0.171257 1.0000\n F F9 1.0 0.054017 0.367039 0.70326 1.0000\n F F10 1.0 0.304785 0.3144719999999998 0.4323610000000001 1.0000\n F F11 1.0 0.867039 0.445983 0.20326 1.0000\n F F12 1.0 0.33744799999999986 0.45057599999999987 0.8287430000000002 1.0000\n F F13 1.0 0.662552 0.5494239999999998 0.8287430000000002 1.0000\n F F14 1.0 0.1329609999999999 0.554017 0.20326 1.0000\n F F15 1.0 0.695215 0.6855279999999998 0.4323610000000001 1.0000\n F F16 1.0 0.9459829999999999 0.632961 0.70326 1.0000\n F F17 1.0 0.45057599999999987 0.662552 0.171257 1.0000\n F F18 1.0 0.3144719999999998 0.695215 0.567639 1.0000\n F F19 1.0 0.185528 0.8047849999999996 0.9323610000000002 1.0000\n F F20 1.0 0.049424 0.8374479999999997 0.3287430000000001 1.0000\n F F21 1.0 0.554017 0.867039 0.79674 1.0000\n F F22 1.0 0.8047849999999996 0.814472 0.067639 1.0000\n F F23 1.0 0.367039 0.9459829999999999 0.29674 1.0000\n F F24 1.0 0.8374479999999997 0.9505759999999999 0.6712570000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8F24Nb\n_chemical_formula_sum \"Li8 Fe8 F24 Nb1\"\n_cell_length_a 8.811519\n_cell_length_b 8.811519\n_cell_length_c 6.203392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.24999999999999994 0.24999999999999994 0.75 1.0000\n Li Li4 1.0 0.75 0.24999999999999994 0.25 1.0000\n Li Li5 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Li Li6 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Li Li7 1.0 0.24999999999999994 0.75 0.25 1.0000\n Li Li8 1.0 0.75 0.75 0.75 1.0000\n Fe Fe1 1.0 0.335668 0.909074 0.716218 1.0000\n Fe Fe2 1.0 0.4090739999999998 0.16433199999999992 0.21621800000000005 1.0000\n Fe Fe3 1.0 0.090926 0.335668 0.283782 1.0000\n Fe Fe4 1.0 0.16433199999999992 0.590926 0.7837820000000001 1.0000\n Fe Fe5 1.0 0.8356679999999996 0.4090739999999998 0.7837820000000001 1.0000\n Fe Fe6 1.0 0.909074 0.664332 0.283782 1.0000\n Fe Fe7 1.0 0.590926 0.8356679999999996 0.21621800000000005 1.0000\n Fe Fe8 1.0 0.664332 0.090926 0.716218 1.0000\n F F1 1.0 0.16255199999999997 0.049424 0.6712570000000001 1.0000\n F F2 1.0 0.632961 0.054017 0.29674 1.0000\n F F3 1.0 0.19521499999999992 0.185528 0.067639 1.0000\n F F4 1.0 0.445983 0.1329609999999999 0.79674 1.0000\n F F5 1.0 0.9505759999999999 0.16255199999999997 0.3287430000000001 1.0000\n F F6 1.0 0.814472 0.19521499999999992 0.9323610000000002 1.0000\n F F7 1.0 0.6855279999999998 0.304785 0.567639 1.0000\n F F8 1.0 0.5494239999999998 0.33744799999999986 0.171257 1.0000\n F F9 1.0 0.054017 0.367039 0.70326 1.0000\n F F10 1.0 0.304785 0.3144719999999998 0.4323610000000001 1.0000\n F F11 1.0 0.867039 0.445983 0.20326 1.0000\n F F12 1.0 0.33744799999999986 0.45057599999999987 0.8287430000000002 1.0000\n F F13 1.0 0.662552 0.5494239999999998 0.8287430000000002 1.0000\n F F14 1.0 0.1329609999999999 0.554017 0.20326 1.0000\n F F15 1.0 0.695215 0.6855279999999998 0.4323610000000001 1.0000\n F F16 1.0 0.9459829999999999 0.632961 0.70326 1.0000\n F F17 1.0 0.45057599999999987 0.662552 0.171257 1.0000\n F F18 1.0 0.3144719999999998 0.695215 0.567639 1.0000\n F F19 1.0 0.185528 0.8047849999999996 0.9323610000000002 1.0000\n F F20 1.0 0.049424 0.8374479999999997 0.3287430000000001 1.0000\n F F21 1.0 0.554017 0.867039 0.79674 1.0000\n F F22 1.0 0.8047849999999996 0.814472 0.067639 1.0000\n F F23 1.0 0.367039 0.9459829999999999 0.29674 1.0000\n F F24 1.0 0.8374479999999997 0.9505759999999999 0.6712570000000001 1.0000\n Nb Nb1 1.0 0.55915952 0.35273336000000005 0.716218 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53820a95-d938-48d9-a9e3-eff26f192fbc", "mp_id": "mp-1208177", "action_prompt": "Insert a Re atom in the line between atoms at indices 3 and 8, and the inserted atom must be 0.73 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Co2\n_chemical_formula_sum \"U8 Co2\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Co2Re\n_chemical_formula_sum \"U8 Co2 Re1\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Re Re1 1.0 0.471182699 0.12727271799999998 0.12727271800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b15ce60d-045f-4cc3-bd56-86974f170e64", "mp_id": "mp-1219042", "action_prompt": "Insert a Na atom in the line between atoms at indices 1 and 9, and the inserted atom must be 1.51 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmMn5Co7\n_chemical_formula_sum \"Sm1 Mn5 Co7\"\n_cell_length_a 6.34837552\n_cell_length_b 6.34837552\n_cell_length_c 6.34837552\n_cell_angle_alpha 137.60390248999997\n_cell_angle_beta 97.53482762\n_cell_angle_gamma 97.49096846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.997867 0.0 0.9978669999999998 1.0000\n Mn Mn1 1.0 0.500775 0.49842099999999995 0.497054 1.0000\n Mn Mn2 1.0 0.500775 0.003721 0.002355 1.0000\n Mn Mn3 1.0 0.998634 0.996279 0.497054 1.0000\n Mn Mn4 1.0 0.998634 0.501579 0.002355 1.0000\n Mn Mn5 1.0 0.228208 0.4999999999999999 0.728208 1.0000\n Co Co1 1.0 0.6421319999999998 0.0 0.642132 1.0000\n Co Co2 1.0 0.35989 0.0 0.35989 1.0000\n Co Co3 1.0 0.356923 0.3588840000000002 0.9980390000000001 1.0000\n Co Co4 1.0 0.6391559999999998 0.6411159999999999 0.9980390000000001 1.0000\n Co Co5 1.0 0.773734 0.49999999999999983 0.2737339999999998 1.0000\n Co Co6 1.0 0.771101 0.2694649999999999 0.501636 1.0000\n Co Co7 1.0 0.232171 0.730535 0.501636 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmMn5Co7Na\n_chemical_formula_sum \"Sm1 Mn5 Co7 Na1\"\n_cell_length_a 6.34837552\n_cell_length_b 6.34837552\n_cell_length_c 6.34837552\n_cell_angle_alpha 137.60390248999997\n_cell_angle_beta 97.53482762\n_cell_angle_gamma 97.49096846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.997867 0.0 0.9978669999999998 1.0000\n Mn Mn1 1.0 0.500775 0.49842099999999995 0.497054 1.0000\n Mn Mn2 1.0 0.500775 0.003721 0.002355 1.0000\n Mn Mn3 1.0 0.998634 0.996279 0.497054 1.0000\n Mn Mn4 1.0 0.998634 0.501579 0.002355 1.0000\n Mn Mn5 1.0 0.228208 0.4999999999999999 0.728208 1.0000\n Co Co1 1.0 0.6421319999999998 0.0 0.642132 1.0000\n Co Co2 1.0 0.35989 0.0 0.35989 1.0000\n Co Co3 1.0 0.356923 0.3588840000000002 0.9980390000000001 1.0000\n Co Co4 1.0 0.6391559999999998 0.6411159999999999 0.9980390000000001 1.0000\n Co Co5 1.0 0.773734 0.49999999999999983 0.2737339999999998 1.0000\n Co Co6 1.0 0.771101 0.2694649999999999 0.501636 1.0000\n Co Co7 1.0 0.232171 0.730535 0.501636 1.0000\n Na Na1 1.0 0.5825581709999998 0.5827537449999999 0.793136135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75b9268c-8a53-4699-ae84-9a09ede7cdc5", "mp_id": "mp-1026556", "action_prompt": "Insert a Md atom in the line between atoms at indices 14 and 1, and the inserted atom must be 2.54 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrC\n_chemical_formula_sum \"Mg14 Cr1 C1\"\n_cell_length_a 6.30597991\n_cell_length_b 6.44472008\n_cell_length_c 9.68284988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.73051301000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17765589 0.33882744 0.625 1.0000\n Mg Mg2 1.0 0.17123528000000007 0.8356171400000001 0.625 1.0000\n Mg Mg3 1.0 0.7389061700000003 0.37947975 0.125 1.0000\n Mg Mg4 1.0 0.65997631 0.33482291 0.625 1.0000\n Mg Mg5 1.0 0.7389061700000003 0.8594254100000002 0.125 1.0000\n Mg Mg6 1.0 0.65997631 0.8251524 0.625 1.0000\n Mg Mg7 1.0 0.31788149 0.14341539 0.33703806 1.0000\n Mg Mg8 1.0 0.31788149 0.14341539 0.9129619400000001 1.0000\n Mg Mg9 1.0 0.31788149 0.6744671 0.33703806 1.0000\n Mg Mg10 1.0 0.31788149 0.6744671 0.9129619400000001 1.0000\n Mg Mg11 1.0 0.8344652 0.1672331 0.37688562 1.0000\n Mg Mg12 1.0 0.8344652 0.1672331 0.87311438 1.0000\n Mg Mg13 1.0 0.83750515 0.66875308 0.3670604 1.0000\n Mg Mg14 1.0 0.83750515 0.66875308 0.8829396000000002 1.0000\n Cr Cr1 1.0 0.17318717 0.33659309 0.125 1.0000\n C C1 1.0 0.06469007000000002 0.7823445300000001 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrCMd\n_chemical_formula_sum \"Mg14 Cr1 C1 Md1\"\n_cell_length_a 6.30597991\n_cell_length_b 6.44472008\n_cell_length_c 9.68284988\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.73051301000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17765589 0.33882744 0.625 1.0000\n Mg Mg2 1.0 0.17123528000000007 0.8356171400000001 0.625 1.0000\n Mg Mg3 1.0 0.7389061700000003 0.37947975 0.125 1.0000\n Mg Mg4 1.0 0.65997631 0.33482291 0.625 1.0000\n Mg Mg5 1.0 0.7389061700000003 0.8594254100000002 0.125 1.0000\n Mg Mg6 1.0 0.65997631 0.8251524 0.625 1.0000\n Mg Mg7 1.0 0.31788149 0.14341539 0.33703806 1.0000\n Mg Mg8 1.0 0.31788149 0.14341539 0.9129619400000001 1.0000\n Mg Mg9 1.0 0.31788149 0.6744671 0.33703806 1.0000\n Mg Mg10 1.0 0.31788149 0.6744671 0.9129619400000001 1.0000\n Mg Mg11 1.0 0.8344652 0.1672331 0.37688562 1.0000\n Mg Mg12 1.0 0.8344652 0.1672331 0.87311438 1.0000\n Mg Mg13 1.0 0.83750515 0.66875308 0.3670604 1.0000\n Mg Mg14 1.0 0.83750515 0.66875308 0.8829396000000002 1.0000\n Cr Cr1 1.0 0.17318717 0.33659309 0.125 1.0000\n C C1 1.0 0.06469007000000002 0.7823445300000001 0.125 1.0000\n Md Md1 1.0 0.17233614596000002 0.5541675758 0.343 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1fc13e7-f7a5-4f07-84dc-3bcc0ebc6dc1", "mp_id": "mp-3380", "action_prompt": "Insert a Sb atom in the line between atoms at indices 9 and 0, and the inserted atom must be 3.83 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Rh4C8\n_chemical_formula_sum \"La4 Rh4 C8\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Rh4C8Sb\n_chemical_formula_sum \"La4 Rh4 C8 Sb1\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n Sb Sb1 1.0 0.7649701240000001 0.7570575160000003 0.589746656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b4d5ec2-c7cd-43f1-9c23-1a5d6fe04278", "mp_id": "mp-570405", "action_prompt": "Insert a Hg atom in the line between atoms at indices 40 and 42, and the inserted atom must be 2.57 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Hg24P16Cl28\n_chemical_formula_sum \"Ti4 Hg24 P16 Cl28\"\n_cell_length_a 12.046794\n_cell_length_b 12.046794\n_cell_length_c 12.046794\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.040049 0.693231 0.300854 1.0000\n Hg Hg2 1.0 0.193231 0.300854 0.45995099999999994 1.0000\n Hg Hg3 1.0 0.806769 0.6991460000000002 0.540049 1.0000\n Hg Hg4 1.0 0.45995099999999994 0.193231 0.300854 1.0000\n Hg Hg5 1.0 0.040049 0.806769 0.800854 1.0000\n Hg Hg6 1.0 0.306769 0.6991460000000002 0.959951 1.0000\n Hg Hg7 1.0 0.693231 0.300854 0.040049 1.0000\n Hg Hg8 1.0 0.959951 0.193231 0.199146 1.0000\n Hg Hg9 1.0 0.800854 0.45995099999999994 0.306769 1.0000\n Hg Hg10 1.0 0.959951 0.306769 0.6991460000000002 1.0000\n Hg Hg11 1.0 0.540049 0.693231 0.199146 1.0000\n Hg Hg12 1.0 0.540049 0.806769 0.6991460000000002 1.0000\n Hg Hg13 1.0 0.806769 0.800854 0.040049 1.0000\n Hg Hg14 1.0 0.6991460000000002 0.540049 0.806769 1.0000\n Hg Hg15 1.0 0.693231 0.199146 0.540049 1.0000\n Hg Hg16 1.0 0.300854 0.45995099999999994 0.193231 1.0000\n Hg Hg17 1.0 0.193231 0.199146 0.959951 1.0000\n Hg Hg18 1.0 0.300854 0.040049 0.693231 1.0000\n Hg Hg19 1.0 0.800854 0.040049 0.806769 1.0000\n Hg Hg20 1.0 0.306769 0.800854 0.45995099999999994 1.0000\n Hg Hg21 1.0 0.6991460000000002 0.959951 0.306769 1.0000\n Hg Hg22 1.0 0.199146 0.540049 0.693231 1.0000\n Hg Hg23 1.0 0.199146 0.959951 0.193231 1.0000\n Hg Hg24 1.0 0.45995099999999994 0.306769 0.800854 1.0000\n P P1 1.0 0.23135 0.76865 0.26865 1.0000\n P P2 1.0 0.661419 0.161419 0.338581 1.0000\n P P3 1.0 0.338581 0.661419 0.161419 1.0000\n P P4 1.0 0.7313499999999998 0.7313499999999998 0.7313499999999998 1.0000\n P P5 1.0 0.23135 0.7313499999999998 0.76865 1.0000\n P P6 1.0 0.338581 0.838581 0.661419 1.0000\n P P7 1.0 0.76865 0.23135 0.7313499999999998 1.0000\n P P8 1.0 0.838581 0.661419 0.338581 1.0000\n P P9 1.0 0.26865 0.26865 0.26865 1.0000\n P P10 1.0 0.7313499999999998 0.76865 0.23135 1.0000\n P P11 1.0 0.661419 0.338581 0.838581 1.0000\n P P12 1.0 0.161419 0.338581 0.661419 1.0000\n P P13 1.0 0.76865 0.26865 0.23135 1.0000\n P P14 1.0 0.838581 0.838581 0.838581 1.0000\n P P15 1.0 0.26865 0.23135 0.76865 1.0000\n P P16 1.0 0.161419 0.161419 0.161419 1.0000\n Cl Cl1 1.0 0.543973 0.691358 0.461798 1.0000\n Cl Cl2 1.0 0.308642 0.9617979999999999 0.956027 1.0000\n Cl Cl3 1.0 0.456027 0.308642 0.538202 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.538202 0.456027 0.308642 1.0000\n Cl Cl6 1.0 0.691358 0.461798 0.543973 1.0000\n Cl Cl7 1.0 0.808642 0.9617979999999999 0.543973 1.0000\n Cl Cl8 1.0 0.956027 0.191358 0.461798 1.0000\n Cl Cl9 1.0 0.808642 0.538202 0.043973 1.0000\n Cl Cl10 1.0 0.0 0.0 0.0 1.0000\n Cl Cl11 1.0 0.456027 0.191358 0.038202 1.0000\n Cl Cl12 1.0 0.543973 0.808642 0.9617979999999999 1.0000\n Cl Cl13 1.0 0.461798 0.956027 0.191358 1.0000\n Cl Cl14 1.0 0.9617979999999999 0.543973 0.808642 1.0000\n Cl Cl15 1.0 0.043973 0.691358 0.038202 1.0000\n Cl Cl16 1.0 0.038202 0.456027 0.191358 1.0000\n Cl Cl17 1.0 0.538202 0.043973 0.808642 1.0000\n Cl Cl18 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.956027 0.308642 0.9617979999999999 1.0000\n Cl Cl20 1.0 0.308642 0.538202 0.456027 1.0000\n Cl Cl21 1.0 0.9617979999999999 0.956027 0.308642 1.0000\n Cl Cl22 1.0 0.461798 0.543973 0.691358 1.0000\n Cl Cl23 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl24 1.0 0.038202 0.043973 0.691358 1.0000\n Cl Cl25 1.0 0.191358 0.461798 0.956027 1.0000\n Cl Cl26 1.0 0.043973 0.808642 0.538202 1.0000\n Cl Cl27 1.0 0.191358 0.038202 0.456027 1.0000\n Cl Cl28 1.0 0.691358 0.038202 0.043973 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Hg24P16Cl28Hg\n_chemical_formula_sum \"Ti4 Hg25 P16 Cl28\"\n_cell_length_a 12.046794\n_cell_length_b 12.046794\n_cell_length_c 12.046794\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Hg Hg1 1.0 0.040049 0.693231 0.300854 1.0000\n Hg Hg2 1.0 0.193231 0.300854 0.45995099999999994 1.0000\n Hg Hg3 1.0 0.806769 0.6991460000000002 0.540049 1.0000\n Hg Hg4 1.0 0.45995099999999994 0.193231 0.300854 1.0000\n Hg Hg5 1.0 0.040049 0.806769 0.800854 1.0000\n Hg Hg6 1.0 0.306769 0.6991460000000002 0.959951 1.0000\n Hg Hg7 1.0 0.693231 0.300854 0.040049 1.0000\n Hg Hg8 1.0 0.959951 0.193231 0.199146 1.0000\n Hg Hg9 1.0 0.800854 0.45995099999999994 0.306769 1.0000\n Hg Hg10 1.0 0.959951 0.306769 0.6991460000000002 1.0000\n Hg Hg11 1.0 0.540049 0.693231 0.199146 1.0000\n Hg Hg12 1.0 0.540049 0.806769 0.6991460000000002 1.0000\n Hg Hg13 1.0 0.806769 0.800854 0.040049 1.0000\n Hg Hg14 1.0 0.6991460000000002 0.540049 0.806769 1.0000\n Hg Hg15 1.0 0.693231 0.199146 0.540049 1.0000\n Hg Hg16 1.0 0.300854 0.45995099999999994 0.193231 1.0000\n Hg Hg17 1.0 0.193231 0.199146 0.959951 1.0000\n Hg Hg18 1.0 0.300854 0.040049 0.693231 1.0000\n Hg Hg19 1.0 0.800854 0.040049 0.806769 1.0000\n Hg Hg20 1.0 0.306769 0.800854 0.45995099999999994 1.0000\n Hg Hg21 1.0 0.6991460000000002 0.959951 0.306769 1.0000\n Hg Hg22 1.0 0.199146 0.540049 0.693231 1.0000\n Hg Hg23 1.0 0.199146 0.959951 0.193231 1.0000\n Hg Hg24 1.0 0.45995099999999994 0.306769 0.800854 1.0000\n P P1 1.0 0.23135 0.76865 0.26865 1.0000\n P P2 1.0 0.661419 0.161419 0.338581 1.0000\n P P3 1.0 0.338581 0.661419 0.161419 1.0000\n P P4 1.0 0.7313499999999998 0.7313499999999998 0.7313499999999998 1.0000\n P P5 1.0 0.23135 0.7313499999999998 0.76865 1.0000\n P P6 1.0 0.338581 0.838581 0.661419 1.0000\n P P7 1.0 0.76865 0.23135 0.7313499999999998 1.0000\n P P8 1.0 0.838581 0.661419 0.338581 1.0000\n P P9 1.0 0.26865 0.26865 0.26865 1.0000\n P P10 1.0 0.7313499999999998 0.76865 0.23135 1.0000\n P P11 1.0 0.661419 0.338581 0.838581 1.0000\n P P12 1.0 0.161419 0.338581 0.661419 1.0000\n P P13 1.0 0.76865 0.26865 0.23135 1.0000\n P P14 1.0 0.838581 0.838581 0.838581 1.0000\n P P15 1.0 0.26865 0.23135 0.76865 1.0000\n P P16 1.0 0.161419 0.161419 0.161419 1.0000\n Cl Cl1 1.0 0.543973 0.691358 0.461798 1.0000\n Cl Cl2 1.0 0.308642 0.9617979999999999 0.956027 1.0000\n Cl Cl3 1.0 0.456027 0.308642 0.538202 1.0000\n Cl Cl4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl5 1.0 0.538202 0.456027 0.308642 1.0000\n Cl Cl6 1.0 0.691358 0.461798 0.543973 1.0000\n Cl Cl7 1.0 0.808642 0.9617979999999999 0.543973 1.0000\n Cl Cl8 1.0 0.956027 0.191358 0.461798 1.0000\n Cl Cl9 1.0 0.808642 0.538202 0.043973 1.0000\n Cl Cl10 1.0 0.0 0.0 0.0 1.0000\n Cl Cl11 1.0 0.456027 0.191358 0.038202 1.0000\n Cl Cl12 1.0 0.543973 0.808642 0.9617979999999999 1.0000\n Cl Cl13 1.0 0.461798 0.956027 0.191358 1.0000\n Cl Cl14 1.0 0.9617979999999999 0.543973 0.808642 1.0000\n Cl Cl15 1.0 0.043973 0.691358 0.038202 1.0000\n Cl Cl16 1.0 0.038202 0.456027 0.191358 1.0000\n Cl Cl17 1.0 0.538202 0.043973 0.808642 1.0000\n Cl Cl18 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.956027 0.308642 0.9617979999999999 1.0000\n Cl Cl20 1.0 0.308642 0.538202 0.456027 1.0000\n Cl Cl21 1.0 0.9617979999999999 0.956027 0.308642 1.0000\n Cl Cl22 1.0 0.461798 0.543973 0.691358 1.0000\n Cl Cl23 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl24 1.0 0.038202 0.043973 0.691358 1.0000\n Cl Cl25 1.0 0.191358 0.461798 0.956027 1.0000\n Cl Cl26 1.0 0.043973 0.808642 0.538202 1.0000\n Cl Cl27 1.0 0.191358 0.038202 0.456027 1.0000\n Cl Cl28 1.0 0.691358 0.038202 0.043973 1.0000\n Hg Hg25 1.0 0.62365 0.257833 0.387167 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b05ad449-1f00-4d9a-85ee-3a6c5da96084", "mp_id": "mp-19489", "action_prompt": "Insert a Bi atom in the line between atoms at indices 39 and 6, and the inserted atom must be 1.86 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Co4B20O40\n_chemical_formula_sum \"Sm4 Co4 B20 O40\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Co4B20O40Bi\n_chemical_formula_sum \"Sm4 Co4 B20 O40 Bi1\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n Bi Bi1 1.0 0.8308701250000001 0.33189300000000005 0.600295 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87e473ef-0e0f-460e-a6d4-d1b5f6a5c646", "mp_id": "mp-1197276", "action_prompt": "Insert a Y atom in the line between atoms at indices 24 and 41, and the inserted atom must be 4.85 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural La14I6O36\n_chemical_formula_sum \"La14 I6 O36\"\n_cell_length_a 16.40249444\n_cell_length_b 16.40249444\n_cell_length_c 4.250983\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.14915400000000018 0.9140440000000003 0.75 1.0000\n La La2 1.0 0.08595599999999996 0.23511 0.75 1.0000\n La La3 1.0 0.76489 0.8508460000000003 0.75 1.0000\n La La4 1.0 0.850846 0.085956 0.25 1.0000\n La La5 1.0 0.9140440000000001 0.76489 0.25 1.0000\n La La6 1.0 0.23511000000000007 0.1491540000000001 0.25 1.0000\n La La7 1.0 0.45637200000000006 0.3153930000000001 0.75 1.0000\n La La8 1.0 0.684607 0.140979 0.75 1.0000\n La La9 1.0 0.859021 0.543628 0.75 1.0000\n La La10 1.0 0.543628 0.6846070000000002 0.25 1.0000\n La La11 1.0 0.31539300000000026 0.8590210000000004 0.25 1.0000\n La La12 1.0 0.14097900000000002 0.45637200000000017 0.25 1.0000\n La La13 1.0 0.333333 0.666667 0.75 1.0000\n La La14 1.0 0.666667 0.333333 0.25 1.0000\n I I1 1.0 0.4516479999999998 0.10606600000000004 0.75 1.0000\n I I2 1.0 0.893934 0.3455830000000001 0.75 1.0000\n I I3 1.0 0.6544169999999998 0.5483520000000001 0.75 1.0000\n I I4 1.0 0.548352 0.8939340000000002 0.25 1.0000\n I I5 1.0 0.10606600000000004 0.6544170000000002 0.25 1.0000\n I I6 1.0 0.345583 0.45164800000000005 0.25 1.0000\n O O1 1.0 0.556823 0.237548 0.75 1.0000\n O O2 1.0 0.762452 0.319275 0.75 1.0000\n O O3 1.0 0.6807249999999998 0.44317700000000015 0.75 1.0000\n O O4 1.0 0.44317700000000004 0.7624520000000004 0.25 1.0000\n O O5 1.0 0.23754800000000012 0.6807250000000004 0.25 1.0000\n O O6 1.0 0.3192749999999999 0.556823 0.25 1.0000\n O O7 1.0 0.294415 0.259773 0.75 1.0000\n O O8 1.0 0.740227 0.034642 0.75 1.0000\n O O9 1.0 0.9653580000000002 0.705585 0.75 1.0000\n O O10 1.0 0.705585 0.7402270000000003 0.25 1.0000\n O O11 1.0 0.259773 0.965358 0.25 1.0000\n O O12 1.0 0.03464200000000002 0.29441500000000004 0.25 1.0000\n O O13 1.0 0.150595 0.131862 0.75 1.0000\n O O14 1.0 0.868138 0.018733 0.75 1.0000\n O O15 1.0 0.981267 0.8494050000000003 0.75 1.0000\n O O16 1.0 0.8494049999999996 0.868138 0.25 1.0000\n O O17 1.0 0.13186199999999987 0.981267 0.25 1.0000\n O O18 1.0 0.01873300000000003 0.15059500000000003 0.25 1.0000\n O O19 1.0 0.27203699999999986 0.09204000000000004 0.75 1.0000\n O O20 1.0 0.90796 0.179997 0.75 1.0000\n O O21 1.0 0.820003 0.727963 0.75 1.0000\n O O22 1.0 0.7279630000000002 0.9079600000000003 0.25 1.0000\n O O23 1.0 0.09204 0.820003 0.25 1.0000\n O O24 1.0 0.1799969999999999 0.272037 0.25 1.0000\n O O25 1.0 0.3671940000000001 0.8278940000000001 0.75 1.0000\n O O26 1.0 0.172106 0.539299 0.75 1.0000\n O O27 1.0 0.460701 0.632806 0.75 1.0000\n O O28 1.0 0.6328059999999996 0.17210600000000006 0.25 1.0000\n O O29 1.0 0.8278939999999999 0.4607010000000002 0.25 1.0000\n O O30 1.0 0.539299 0.367194 0.25 1.0000\n O O31 1.0 0.2325550000000001 0.8256060000000003 0.75 1.0000\n O O32 1.0 0.174394 0.406949 0.75 1.0000\n O O33 1.0 0.593051 0.767445 0.75 1.0000\n O O34 1.0 0.767445 0.174394 0.25 1.0000\n O O35 1.0 0.825606 0.593051 0.25 1.0000\n O O36 1.0 0.40694900000000006 0.23255500000000004 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural La14I6O36Y\n_chemical_formula_sum \"La14 I6 O36 Y1\"\n_cell_length_a 16.40249444\n_cell_length_b 16.40249444\n_cell_length_c 4.250983\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000177999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.14915400000000018 0.9140440000000003 0.75 1.0000\n La La2 1.0 0.08595599999999996 0.23511 0.75 1.0000\n La La3 1.0 0.76489 0.8508460000000003 0.75 1.0000\n La La4 1.0 0.850846 0.085956 0.25 1.0000\n La La5 1.0 0.9140440000000001 0.76489 0.25 1.0000\n La La6 1.0 0.23511000000000007 0.1491540000000001 0.25 1.0000\n La La7 1.0 0.45637200000000006 0.3153930000000001 0.75 1.0000\n La La8 1.0 0.684607 0.140979 0.75 1.0000\n La La9 1.0 0.859021 0.543628 0.75 1.0000\n La La10 1.0 0.543628 0.6846070000000002 0.25 1.0000\n La La11 1.0 0.31539300000000026 0.8590210000000004 0.25 1.0000\n La La12 1.0 0.14097900000000002 0.45637200000000017 0.25 1.0000\n La La13 1.0 0.333333 0.666667 0.75 1.0000\n La La14 1.0 0.666667 0.333333 0.25 1.0000\n I I1 1.0 0.4516479999999998 0.10606600000000004 0.75 1.0000\n I I2 1.0 0.893934 0.3455830000000001 0.75 1.0000\n I I3 1.0 0.6544169999999998 0.5483520000000001 0.75 1.0000\n I I4 1.0 0.548352 0.8939340000000002 0.25 1.0000\n I I5 1.0 0.10606600000000004 0.6544170000000002 0.25 1.0000\n I I6 1.0 0.345583 0.45164800000000005 0.25 1.0000\n O O1 1.0 0.556823 0.237548 0.75 1.0000\n O O2 1.0 0.762452 0.319275 0.75 1.0000\n O O3 1.0 0.6807249999999998 0.44317700000000015 0.75 1.0000\n O O4 1.0 0.44317700000000004 0.7624520000000004 0.25 1.0000\n O O5 1.0 0.23754800000000012 0.6807250000000004 0.25 1.0000\n O O6 1.0 0.3192749999999999 0.556823 0.25 1.0000\n O O7 1.0 0.294415 0.259773 0.75 1.0000\n O O8 1.0 0.740227 0.034642 0.75 1.0000\n O O9 1.0 0.9653580000000002 0.705585 0.75 1.0000\n O O10 1.0 0.705585 0.7402270000000003 0.25 1.0000\n O O11 1.0 0.259773 0.965358 0.25 1.0000\n O O12 1.0 0.03464200000000002 0.29441500000000004 0.25 1.0000\n O O13 1.0 0.150595 0.131862 0.75 1.0000\n O O14 1.0 0.868138 0.018733 0.75 1.0000\n O O15 1.0 0.981267 0.8494050000000003 0.75 1.0000\n O O16 1.0 0.8494049999999996 0.868138 0.25 1.0000\n O O17 1.0 0.13186199999999987 0.981267 0.25 1.0000\n O O18 1.0 0.01873300000000003 0.15059500000000003 0.25 1.0000\n O O19 1.0 0.27203699999999986 0.09204000000000004 0.75 1.0000\n O O20 1.0 0.90796 0.179997 0.75 1.0000\n O O21 1.0 0.820003 0.727963 0.75 1.0000\n O O22 1.0 0.7279630000000002 0.9079600000000003 0.25 1.0000\n O O23 1.0 0.09204 0.820003 0.25 1.0000\n O O24 1.0 0.1799969999999999 0.272037 0.25 1.0000\n O O25 1.0 0.3671940000000001 0.8278940000000001 0.75 1.0000\n O O26 1.0 0.172106 0.539299 0.75 1.0000\n O O27 1.0 0.460701 0.632806 0.75 1.0000\n O O28 1.0 0.6328059999999996 0.17210600000000006 0.25 1.0000\n O O29 1.0 0.8278939999999999 0.4607010000000002 0.25 1.0000\n O O30 1.0 0.539299 0.367194 0.25 1.0000\n O O31 1.0 0.2325550000000001 0.8256060000000003 0.75 1.0000\n O O32 1.0 0.174394 0.406949 0.75 1.0000\n O O33 1.0 0.593051 0.767445 0.75 1.0000\n O O34 1.0 0.767445 0.174394 0.25 1.0000\n O O35 1.0 0.825606 0.593051 0.25 1.0000\n O O36 1.0 0.40694900000000006 0.23255500000000004 0.25 1.0000\n Y Y1 1.0 0.5788768400000002 0.8388805600000003 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6063018-9076-4d78-9c5e-7c06c5c50b6a", "mp_id": "mp-1205145", "action_prompt": "Insert a Hg atom in the line between atoms at indices 50 and 2, and the inserted atom must be 0.53 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52Hg\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52 Hg1\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n Hg Hg1 1.0 0.785812956 0.576094604 0.5284429600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "843a0a40-1f15-4339-a93a-a374f9e572ca", "mp_id": "mp-1177530", "action_prompt": "Insert a Cr atom in the line between atoms at indices 25 and 24, and the inserted atom must be 3.97 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Ni3Sn3O16\n_chemical_formula_sum \"Li4 Mn2 Ni3 Sn3 O16\"\n_cell_length_a 6.03544694\n_cell_length_b 6.03544694\n_cell_length_c 9.53802986\n_cell_angle_alpha 89.87409019\n_cell_angle_beta 89.87409019\n_cell_angle_gamma 60.499184370000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32849800000000007 0.328498 0.10924500000000001 1.0000\n Li Li2 1.0 0.01785799999999999 0.017858 0.011584 1.0000\n Li Li3 1.0 0.012551000000000007 0.012551000000000001 0.5000850000000001 1.0000\n Li Li4 1.0 0.665188 0.665188 0.600357 1.0000\n Mn Mn1 1.0 0.328897 0.328897 0.511209 1.0000\n Mn Mn2 1.0 0.6574059999999998 0.657406 0.019426 1.0000\n Ni Ni1 1.0 0.169541 0.169541 0.786482 1.0000\n Ni Ni2 1.0 0.82662 0.340833 0.287727 1.0000\n Ni Ni3 1.0 0.3408329999999999 0.82662 0.287727 1.0000\n Sn Sn1 1.0 0.6591650000000001 0.168828 0.7881740000000003 1.0000\n Sn Sn2 1.0 0.168828 0.659165 0.7881740000000003 1.0000\n Sn Sn3 1.0 0.8293519999999998 0.8293520000000001 0.2879850000000001 1.0000\n O O1 1.0 0.663759 0.169171 0.405041 1.0000\n O O2 1.0 0.48034999999999994 0.48035000000000005 0.6488570000000002 1.0000\n O O3 1.0 0.329771 0.329771 0.9030450000000001 1.0000\n O O4 1.0 0.0027089999999999996 0.0027089999999999996 0.687895 1.0000\n O O5 1.0 0.009301999999999998 0.009302 0.19958 1.0000\n O O6 1.0 0.16917099999999988 0.663759 0.405041 1.0000\n O O7 1.0 0.47853399999999996 0.04147 0.6465760000000002 1.0000\n O O8 1.0 0.04146999999999997 0.478534 0.6465760000000002 1.0000\n O O9 1.0 0.8320289999999997 0.8320290000000001 0.9087820000000001 1.0000\n O O10 1.0 0.17423100000000002 0.174231 0.400721 1.0000\n O O11 1.0 0.9523739999999999 0.517401 0.15023100000000006 1.0000\n O O12 1.0 0.5174009999999999 0.9523740000000002 0.15023100000000006 1.0000\n O O13 1.0 0.657532 0.657532 0.393303 1.0000\n O O14 1.0 0.8265009999999998 0.339796 0.9071010000000003 1.0000\n O O15 1.0 0.519128 0.519128 0.15388600000000002 1.0000\n O O16 1.0 0.339796 0.826501 0.9071010000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Ni3Sn3O16Cr\n_chemical_formula_sum \"Li4 Mn2 Ni3 Sn3 O16 Cr1\"\n_cell_length_a 6.03544694\n_cell_length_b 6.03544694\n_cell_length_c 9.53802986\n_cell_angle_alpha 89.87409019\n_cell_angle_beta 89.87409019\n_cell_angle_gamma 60.499184370000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32849800000000007 0.328498 0.10924500000000001 1.0000\n Li Li2 1.0 0.01785799999999999 0.017858 0.011584 1.0000\n Li Li3 1.0 0.012551000000000007 0.012551000000000001 0.5000850000000001 1.0000\n Li Li4 1.0 0.665188 0.665188 0.600357 1.0000\n Mn Mn1 1.0 0.328897 0.328897 0.511209 1.0000\n Mn Mn2 1.0 0.6574059999999998 0.657406 0.019426 1.0000\n Ni Ni1 1.0 0.169541 0.169541 0.786482 1.0000\n Ni Ni2 1.0 0.82662 0.340833 0.287727 1.0000\n Ni Ni3 1.0 0.3408329999999999 0.82662 0.287727 1.0000\n Sn Sn1 1.0 0.6591650000000001 0.168828 0.7881740000000003 1.0000\n Sn Sn2 1.0 0.168828 0.659165 0.7881740000000003 1.0000\n Sn Sn3 1.0 0.8293519999999998 0.8293520000000001 0.2879850000000001 1.0000\n O O1 1.0 0.663759 0.169171 0.405041 1.0000\n O O2 1.0 0.48034999999999994 0.48035000000000005 0.6488570000000002 1.0000\n O O3 1.0 0.329771 0.329771 0.9030450000000001 1.0000\n O O4 1.0 0.0027089999999999996 0.0027089999999999996 0.687895 1.0000\n O O5 1.0 0.009301999999999998 0.009302 0.19958 1.0000\n O O6 1.0 0.16917099999999988 0.663759 0.405041 1.0000\n O O7 1.0 0.47853399999999996 0.04147 0.6465760000000002 1.0000\n O O8 1.0 0.04146999999999997 0.478534 0.6465760000000002 1.0000\n O O9 1.0 0.8320289999999997 0.8320290000000001 0.9087820000000001 1.0000\n O O10 1.0 0.17423100000000002 0.174231 0.400721 1.0000\n O O11 1.0 0.9523739999999999 0.517401 0.15023100000000006 1.0000\n O O12 1.0 0.5174009999999999 0.9523740000000002 0.15023100000000006 1.0000\n O O13 1.0 0.657532 0.657532 0.393303 1.0000\n O O14 1.0 0.8265009999999998 0.339796 0.9071010000000003 1.0000\n O O15 1.0 0.519128 0.519128 0.15388600000000002 1.0000\n O O16 1.0 0.339796 0.826501 0.9071010000000003 1.0000\n Cr Cr1 1.0 0.6969017769999999 0.5834995119999999 0.513017934 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eff0a102-01c1-42ff-873b-d7c2d517d843", "mp_id": "mp-19484", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 21, and the inserted atom must be 3.38 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28\n_chemical_formula_sum \"Ba4 Ca4 V8 O28\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28La\n_chemical_formula_sum \"Ba4 Ca4 V8 O28 La1\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n La La1 1.0 0.685288849 0.62323616 0.732890928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d045776-8742-4ca7-8ae0-668fdce4a9b1", "mp_id": "mp-1237178", "action_prompt": "Insert a As atom in the line between atoms at indices 7 and 9, and the inserted atom must be 0.41 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf3NiF6\n_chemical_formula_sum \"Hf3 Ni1 F6\"\n_cell_length_a 6.82183954\n_cell_length_b 4.95137311\n_cell_length_c 12.058364869999998\n_cell_angle_alpha 90.70131472\n_cell_angle_beta 86.46719308\n_cell_angle_gamma 133.25539137999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Hf Hf3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.058768999999999946 0.5596459999999999 0.8401770000000002 1.0000\n F F2 1.0 0.9412309999999997 0.440354 0.159823 1.0000\n F F3 1.0 0.9243079999999997 0.915288 0.656672 1.0000\n F F4 1.0 0.07569199999999998 0.084712 0.3433280000000001 1.0000\n F F5 1.0 0.5184709999999999 0.5813019999999999 0.842473 1.0000\n F F6 1.0 0.4815289999999999 0.418698 0.157527 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf3NiF6As\n_chemical_formula_sum \"Hf3 Ni1 F6 As1\"\n_cell_length_a 6.82183954\n_cell_length_b 4.95137311\n_cell_length_c 12.058364869999998\n_cell_angle_alpha 90.70131472\n_cell_angle_beta 86.46719308\n_cell_angle_gamma 133.25539137999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Hf Hf3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.058768999999999946 0.5596459999999999 0.8401770000000002 1.0000\n F F2 1.0 0.9412309999999997 0.440354 0.159823 1.0000\n F F3 1.0 0.9243079999999997 0.915288 0.656672 1.0000\n F F4 1.0 0.07569199999999998 0.084712 0.3433280000000001 1.0000\n F F5 1.0 0.5184709999999999 0.5813019999999999 0.842473 1.0000\n F F6 1.0 0.4815289999999999 0.418698 0.157527 1.0000\n As As1 1.0 0.13250917999999998 0.13147004 0.31731586000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee1de5f5-dd03-4e23-9b67-06978406d187", "mp_id": "mp-11609", "action_prompt": "Insert a Fl atom in the line between atoms at indices 5 and 2, and the inserted atom must be 1.40 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4Fl\n_chemical_formula_sum \"Sb2 Mo4 S4 Fl1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n Fl Fl1 1.0 0.4025 0.49087308590000006 0.36804727075 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c6232f7-7733-4cb7-a24f-33faf8df4a7a", "mp_id": "mp-752908", "action_prompt": "Insert a Zr atom in the line between atoms at indices 7 and 8, and the inserted atom must be 2.48 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Ni5O10\n_chemical_formula_sum \"Li6 Ni5 O10\"\n_cell_length_a 5.173842\n_cell_length_b 5.63596531\n_cell_length_c 7.7451140800000005\n_cell_angle_alpha 70.79099217\n_cell_angle_beta 70.80090629\n_cell_angle_gamma 66.90567389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16352399999999995 0.10527100000000003 0.955229 1.0000\n Li Li2 1.0 0.722771 0.07357200000000001 0.745869 1.0000\n Li Li3 1.0 0.719098 0.924524 0.40625 1.0000\n Li Li4 1.0 0.277229 0.926428 0.254131 1.0000\n Li Li5 1.0 0.2809020000000001 0.07547600000000002 0.59375 1.0000\n Li Li6 1.0 0.836476 0.894729 0.044771 1.0000\n Ni Ni1 1.0 0.9028309999999999 0.504176 0.6973170000000001 1.0000\n Ni Ni2 1.0 0.30844 0.512433 0.895427 1.0000\n Ni Ni3 1.0 0.097169 0.49582399999999993 0.302683 1.0000\n Ni Ni4 1.0 0.6915600000000001 0.487567 0.104573 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.11477599999999999 0.292817 0.141764 1.0000\n O O2 1.0 0.743436 0.268077 0.920497 1.0000\n O O3 1.0 0.3299580000000001 0.285628 0.724343 1.0000\n O O4 1.0 0.256564 0.731923 0.079503 1.0000\n O O5 1.0 0.9195360000000002 0.296306 0.540193 1.0000\n O O6 1.0 0.8852240000000002 0.707183 0.858236 1.0000\n O O7 1.0 0.5044590000000001 0.2859400000000001 0.352308 1.0000\n O O8 1.0 0.49554099999999984 0.71406 0.6476920000000002 1.0000\n O O9 1.0 0.08046400000000002 0.7036940000000002 0.459807 1.0000\n O O10 1.0 0.670042 0.7143719999999999 0.275657 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Ni5O10Zr\n_chemical_formula_sum \"Li6 Ni5 O10 Zr1\"\n_cell_length_a 5.173842\n_cell_length_b 5.63596531\n_cell_length_c 7.7451140800000005\n_cell_angle_alpha 70.79099217\n_cell_angle_beta 70.80090629\n_cell_angle_gamma 66.90567389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16352399999999995 0.10527100000000003 0.955229 1.0000\n Li Li2 1.0 0.722771 0.07357200000000001 0.745869 1.0000\n Li Li3 1.0 0.719098 0.924524 0.40625 1.0000\n Li Li4 1.0 0.277229 0.926428 0.254131 1.0000\n Li Li5 1.0 0.2809020000000001 0.07547600000000002 0.59375 1.0000\n Li Li6 1.0 0.836476 0.894729 0.044771 1.0000\n Ni Ni1 1.0 0.9028309999999999 0.504176 0.6973170000000001 1.0000\n Ni Ni2 1.0 0.30844 0.512433 0.895427 1.0000\n Ni Ni3 1.0 0.097169 0.49582399999999993 0.302683 1.0000\n Ni Ni4 1.0 0.6915600000000001 0.487567 0.104573 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.11477599999999999 0.292817 0.141764 1.0000\n O O2 1.0 0.743436 0.268077 0.920497 1.0000\n O O3 1.0 0.3299580000000001 0.285628 0.724343 1.0000\n O O4 1.0 0.256564 0.731923 0.079503 1.0000\n O O5 1.0 0.9195360000000002 0.296306 0.540193 1.0000\n O O6 1.0 0.8852240000000002 0.707183 0.858236 1.0000\n O O7 1.0 0.5044590000000001 0.2859400000000001 0.352308 1.0000\n O O8 1.0 0.49554099999999984 0.71406 0.6476920000000002 1.0000\n O O9 1.0 0.08046400000000002 0.7036940000000002 0.459807 1.0000\n O O10 1.0 0.670042 0.7143719999999999 0.275657 1.0000\n Zr Zr1 1.0 0.20555102300000014 0.5043444169999999 0.606760672 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64a47fb6-da4f-4cf9-a021-dcb2ad166e22", "mp_id": "mp-1224446", "action_prompt": "Insert a Cl atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.91 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf3TaFe8\n_chemical_formula_sum \"Hf3 Ta1 Fe8\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf3TaFe8Cl\n_chemical_formula_sum \"Hf3 Ta1 Fe8 Cl1\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n Cl Cl1 1.0 0.50387832812 0.6657587147 0.37654582618000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "065a0304-4c62-4742-9aa9-4408d6a81003", "mp_id": "mp-1234927", "action_prompt": "Insert a Lu atom in the line between atoms at indices 2 and 11, and the inserted atom must be 6.40 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe8O14F2\n_chemical_formula_sum \"Mg1 Fe8 O14 F2\"\n_cell_length_a 5.17318023\n_cell_length_b 5.174828819999999\n_cell_length_c 11.60459846\n_cell_angle_alpha 90.64518616999999\n_cell_angle_beta 89.40149404\n_cell_angle_gamma 102.09013924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.699094 0.294228 0.256125 1.0000\n Fe Fe1 1.0 0.005792000000000016 0.989722 0.997504 1.0000\n Fe Fe2 1.0 0.03085400000000003 0.9638330000000002 0.251354 1.0000\n Fe Fe3 1.0 0.029071000000000007 0.021536000000000003 0.503186 1.0000\n Fe Fe4 1.0 0.003079000000000001 0.9839560000000002 0.748506 1.0000\n Fe Fe5 1.0 0.41936699999999993 0.5790740000000001 0.11863099999999999 1.0000\n Fe Fe6 1.0 0.5808830000000001 0.3937540000000001 0.632813 1.0000\n Fe Fe7 1.0 0.42560299999999995 0.569899 0.868413 1.0000\n Fe Fe8 1.0 0.40854399999999996 0.576068 0.38499400000000006 1.0000\n O O1 1.0 0.181211 0.813281 0.127577 1.0000\n O O2 1.0 0.165684 0.8561520000000002 0.613808 1.0000\n O O3 1.0 0.173305 0.819529 0.8725789999999999 1.0000\n O O4 1.0 0.18484499999999995 0.816579 0.375483 1.0000\n O O5 1.0 0.27507 0.340824 0.993405 1.0000\n O O6 1.0 0.321623 0.311041 0.249621 1.0000\n O O7 1.0 0.341757 0.310497 0.500582 1.0000\n O O8 1.0 0.309936 0.304731 0.753024 1.0000\n O O9 1.0 0.6564939999999999 0.7188310000000001 0.993214 1.0000\n O O10 1.0 0.68453 0.6732440000000001 0.25411 1.0000\n O O11 1.0 0.68688 0.677594 0.748765 1.0000\n O O12 1.0 0.864871 0.12511000000000003 0.138538 1.0000\n O O13 1.0 0.873443 0.138326 0.372922 1.0000\n O O14 1.0 0.8330310000000002 0.16996100000000006 0.62212 1.0000\n F F1 1.0 0.7070980000000004 0.686282 0.500435 1.0000\n F F2 1.0 0.832377 0.157621 0.87229 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe8O14F2Lu\n_chemical_formula_sum \"Mg1 Fe8 O14 F2 Lu1\"\n_cell_length_a 5.17318023\n_cell_length_b 5.174828819999999\n_cell_length_c 11.60459846\n_cell_angle_alpha 90.64518616999999\n_cell_angle_beta 89.40149404\n_cell_angle_gamma 102.09013924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.699094 0.294228 0.256125 1.0000\n Fe Fe1 1.0 0.005792000000000016 0.989722 0.997504 1.0000\n Fe Fe2 1.0 0.03085400000000003 0.9638330000000002 0.251354 1.0000\n Fe Fe3 1.0 0.029071000000000007 0.021536000000000003 0.503186 1.0000\n Fe Fe4 1.0 0.003079000000000001 0.9839560000000002 0.748506 1.0000\n Fe Fe5 1.0 0.41936699999999993 0.5790740000000001 0.11863099999999999 1.0000\n Fe Fe6 1.0 0.5808830000000001 0.3937540000000001 0.632813 1.0000\n Fe Fe7 1.0 0.42560299999999995 0.569899 0.868413 1.0000\n Fe Fe8 1.0 0.40854399999999996 0.576068 0.38499400000000006 1.0000\n O O1 1.0 0.181211 0.813281 0.127577 1.0000\n O O2 1.0 0.165684 0.8561520000000002 0.613808 1.0000\n O O3 1.0 0.173305 0.819529 0.8725789999999999 1.0000\n O O4 1.0 0.18484499999999995 0.816579 0.375483 1.0000\n O O5 1.0 0.27507 0.340824 0.993405 1.0000\n O O6 1.0 0.321623 0.311041 0.249621 1.0000\n O O7 1.0 0.341757 0.310497 0.500582 1.0000\n O O8 1.0 0.309936 0.304731 0.753024 1.0000\n O O9 1.0 0.6564939999999999 0.7188310000000001 0.993214 1.0000\n O O10 1.0 0.68453 0.6732440000000001 0.25411 1.0000\n O O11 1.0 0.68688 0.677594 0.748765 1.0000\n O O12 1.0 0.864871 0.12511000000000003 0.138538 1.0000\n O O13 1.0 0.873443 0.138326 0.372922 1.0000\n O O14 1.0 0.8330310000000002 0.16996100000000006 0.62212 1.0000\n F F1 1.0 0.7070980000000004 0.686282 0.500435 1.0000\n F F2 1.0 0.832377 0.157621 0.87229 1.0000\n Lu Lu1 1.0 0.15549862500000003 0.8375670000000002 0.7949258749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be28ee22-f510-4fde-80f3-7c6e4c30f78f", "mp_id": "mp-2230845", "action_prompt": "Insert a Cm atom in the line between atoms at indices 14 and 11, and the inserted atom must be 2.00 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi2Si4O12\n_chemical_formula_sum \"Mg1 Ti2 Si4 O12\"\n_cell_length_a 6.63563542\n_cell_length_b 6.63563498\n_cell_length_c 5.3560216\n_cell_angle_alpha 74.90893322\n_cell_angle_beta 105.09106296\n_cell_angle_gamma 97.10995471000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7228019999999998 0.722802 0.75 1.0000\n Ti Ti1 1.0 0.10055199999999999 0.10055200000000002 0.75 1.0000\n Ti Ti2 1.0 0.9189910000000001 0.9189910000000002 0.25 1.0000\n Si Si1 1.0 0.205937 0.610896 0.777861 1.0000\n Si Si2 1.0 0.3872259999999999 0.791633 0.271257 1.0000\n Si Si3 1.0 0.6108959999999999 0.20593700000000006 0.722139 1.0000\n Si Si4 1.0 0.791633 0.38722600000000007 0.228743 1.0000\n O O1 1.0 0.024080000000000018 0.785828 0.666326 1.0000\n O O2 1.0 0.202822 0.957995 0.154463 1.0000\n O O3 1.0 0.101756 0.37918 0.788548 1.0000\n O O4 1.0 0.373063 0.665906 0.581369 1.0000\n O O5 1.0 0.633125 0.870211 0.34274 1.0000\n O O6 1.0 0.34994399999999987 0.638053 0.066815 1.0000\n O O7 1.0 0.665906 0.37306300000000003 0.918631 1.0000\n O O8 1.0 0.3791799999999999 0.10175600000000001 0.711452 1.0000\n O O9 1.0 0.638053 0.34994400000000003 0.43318500000000004 1.0000\n O O10 1.0 0.870211 0.633125 0.15726 1.0000\n O O11 1.0 0.7858279999999997 0.02408 0.833674 1.0000\n O O12 1.0 0.9579949999999999 0.202822 0.345537 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi2Si4O12Cm\n_chemical_formula_sum \"Mg1 Ti2 Si4 O12 Cm1\"\n_cell_length_a 6.63563542\n_cell_length_b 6.63563498\n_cell_length_c 5.3560216\n_cell_angle_alpha 74.90893322\n_cell_angle_beta 105.09106296\n_cell_angle_gamma 97.10995471000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7228019999999998 0.722802 0.75 1.0000\n Ti Ti1 1.0 0.10055199999999999 0.10055200000000002 0.75 1.0000\n Ti Ti2 1.0 0.9189910000000001 0.9189910000000002 0.25 1.0000\n Si Si1 1.0 0.205937 0.610896 0.777861 1.0000\n Si Si2 1.0 0.3872259999999999 0.791633 0.271257 1.0000\n Si Si3 1.0 0.6108959999999999 0.20593700000000006 0.722139 1.0000\n Si Si4 1.0 0.791633 0.38722600000000007 0.228743 1.0000\n O O1 1.0 0.024080000000000018 0.785828 0.666326 1.0000\n O O2 1.0 0.202822 0.957995 0.154463 1.0000\n O O3 1.0 0.101756 0.37918 0.788548 1.0000\n O O4 1.0 0.373063 0.665906 0.581369 1.0000\n O O5 1.0 0.633125 0.870211 0.34274 1.0000\n O O6 1.0 0.34994399999999987 0.638053 0.066815 1.0000\n O O7 1.0 0.665906 0.37306300000000003 0.918631 1.0000\n O O8 1.0 0.3791799999999999 0.10175600000000001 0.711452 1.0000\n O O9 1.0 0.638053 0.34994400000000003 0.43318500000000004 1.0000\n O O10 1.0 0.870211 0.633125 0.15726 1.0000\n O O11 1.0 0.7858279999999997 0.02408 0.833674 1.0000\n O O12 1.0 0.9579949999999999 0.202822 0.345537 1.0000\n Cm Cm1 1.0 0.47694882499999997 0.397611175 0.56949788 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a64c7663-716f-47d5-bbbc-71f5ec6f5de7", "mp_id": "mp-27741", "action_prompt": "Insert a Pm atom in the line between atoms at indices 3 and 11, and the inserted atom must be 4.69 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Au4I4\n_chemical_formula_sum \"Te4 Au4 I4\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Au4I4Pm\n_chemical_formula_sum \"Te4 Au4 I4 Pm1\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n Pm Pm1 1.0 0.8430211562600001 0.23888647931999996 0.41354992972000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b5a0287-3eed-4841-bf02-ad0f5b8f8467", "mp_id": "mp-600038", "action_prompt": "Insert a Be atom in the line between atoms at indices 11 and 4, and the inserted atom must be 3.31 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si10O20\n_chemical_formula_sum \"Si10 O20\"\n_cell_length_a 13.81934545\n_cell_length_b 6.91058365\n_cell_length_c 6.41899888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.1151935 0.0 0.50068368 1.0000\n Si Si2 1.0 0.6151934999999998 0.0 0.49931632000000004 1.0000\n Si Si3 1.0 0.8848065000000002 0.0 0.49931632000000004 1.0000\n Si Si4 1.0 0.3848065 0.0 0.50068368 1.0000\n Si Si5 1.0 0.25 0.2696551 0.26221558 1.0000\n Si Si6 1.0 0.75 0.7303449000000002 0.73778442 1.0000\n Si Si7 1.0 0.75 0.2696551 0.73778442 1.0000\n Si Si8 1.0 0.25 0.7303449000000002 0.26221558 1.0000\n Si Si9 1.0 0.25 0.0 0.88147638 1.0000\n Si Si10 1.0 0.75 0.0 0.11852362000000002 1.0000\n O O1 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O3 1.0 0.15440075 0.19136097 0.38162636 1.0000\n O O4 1.0 0.65440075 0.8086390300000003 0.61837364 1.0000\n O O5 1.0 0.84559925 0.19136097 0.61837364 1.0000\n O O6 1.0 0.34559925 0.8086390300000003 0.38162636 1.0000\n O O7 1.0 0.84559925 0.8086390300000003 0.61837364 1.0000\n O O8 1.0 0.34559925 0.19136097 0.38162636 1.0000\n O O9 1.0 0.15440075 0.8086390300000003 0.38162636 1.0000\n O O10 1.0 0.65440075 0.19136097 0.61837364 1.0000\n O O11 1.0 0.15405512 0.0 0.73786464 1.0000\n O O12 1.0 0.65405512 0.0 0.26213536 1.0000\n O O13 1.0 0.84594488 0.0 0.26213536 1.0000\n O O14 1.0 0.34594487999999995 0.0 0.73786464 1.0000\n O O15 1.0 0.25 0.49999999999999994 0.26130484 1.0000\n O O16 1.0 0.75 0.49999999999999994 0.73869516 1.0000\n O O17 1.0 0.25 0.19169938 0.025174670000000003 1.0000\n O O18 1.0 0.75 0.8083006200000002 0.9748253300000002 1.0000\n O O19 1.0 0.75 0.19169938 0.9748253300000002 1.0000\n O O20 1.0 0.25 0.8083006200000002 0.025174670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si10O20Be\n_chemical_formula_sum \"Si10 O20 Be1\"\n_cell_length_a 13.81934545\n_cell_length_b 6.91058365\n_cell_length_c 6.41899888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.1151935 0.0 0.50068368 1.0000\n Si Si2 1.0 0.6151934999999998 0.0 0.49931632000000004 1.0000\n Si Si3 1.0 0.8848065000000002 0.0 0.49931632000000004 1.0000\n Si Si4 1.0 0.3848065 0.0 0.50068368 1.0000\n Si Si5 1.0 0.25 0.2696551 0.26221558 1.0000\n Si Si6 1.0 0.75 0.7303449000000002 0.73778442 1.0000\n Si Si7 1.0 0.75 0.2696551 0.73778442 1.0000\n Si Si8 1.0 0.25 0.7303449000000002 0.26221558 1.0000\n Si Si9 1.0 0.25 0.0 0.88147638 1.0000\n Si Si10 1.0 0.75 0.0 0.11852362000000002 1.0000\n O O1 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O3 1.0 0.15440075 0.19136097 0.38162636 1.0000\n O O4 1.0 0.65440075 0.8086390300000003 0.61837364 1.0000\n O O5 1.0 0.84559925 0.19136097 0.61837364 1.0000\n O O6 1.0 0.34559925 0.8086390300000003 0.38162636 1.0000\n O O7 1.0 0.84559925 0.8086390300000003 0.61837364 1.0000\n O O8 1.0 0.34559925 0.19136097 0.38162636 1.0000\n O O9 1.0 0.15440075 0.8086390300000003 0.38162636 1.0000\n O O10 1.0 0.65440075 0.19136097 0.61837364 1.0000\n O O11 1.0 0.15405512 0.0 0.73786464 1.0000\n O O12 1.0 0.65405512 0.0 0.26213536 1.0000\n O O13 1.0 0.84594488 0.0 0.26213536 1.0000\n O O14 1.0 0.34594487999999995 0.0 0.73786464 1.0000\n O O15 1.0 0.25 0.49999999999999994 0.26130484 1.0000\n O O16 1.0 0.75 0.49999999999999994 0.73869516 1.0000\n O O17 1.0 0.25 0.19169938 0.025174670000000003 1.0000\n O O18 1.0 0.75 0.8083006200000002 0.9748253300000002 1.0000\n O O19 1.0 0.75 0.19169938 0.9748253300000002 1.0000\n O O20 1.0 0.25 0.8083006200000002 0.025174670000000003 1.0000\n Be Be1 1.0 0.30350000000000005 0.21194890859999999 0.31310144588 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22b6f016-143a-42fb-9db4-bf38c3c06004", "mp_id": "mp-28179", "action_prompt": "Insert a Cr atom in the line between atoms at indices 10 and 5, and the inserted atom must be 2.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ta4Cl24\n_chemical_formula_sum \"Na4 Ta4 Cl24\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ta4Cl24Cr\n_chemical_formula_sum \"Na4 Ta4 Cl24 Cr1\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n Cr Cr1 1.0 0.20945752592000003 0.28094490671999994 0.8609901117600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "619a7b02-4e3e-4354-a819-b70c6ec394ba", "mp_id": "mp-1227155", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Mg4Zn4\n_chemical_formula_sum \"Ca4 Mg4 Zn4\"\n_cell_length_a 5.84729168\n_cell_length_b 5.84729168\n_cell_length_c 9.666851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.83482357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33359799999999995 0.666402 0.198127 1.0000\n Ca Ca2 1.0 0.667911 0.332089 0.322309 1.0000\n Ca Ca3 1.0 0.667911 0.332089 0.677691 1.0000\n Ca Ca4 1.0 0.33359799999999995 0.666402 0.801873 1.0000\n Mg Mg1 1.0 0.9964659999999997 0.003534 0.264255 1.0000\n Mg Mg2 1.0 0.9964659999999997 0.003534 0.735745 1.0000\n Mg Mg3 1.0 0.8331759999999999 0.659644 0.0 1.0000\n Mg Mg4 1.0 0.340356 0.166824 0.0 1.0000\n Zn Zn1 1.0 0.829368 0.170632 0.0 1.0000\n Zn Zn2 1.0 0.17903799999999995 0.354903 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.645097 0.820962 0.4999999999999999 1.0000\n Zn Zn4 1.0 0.17725299999999986 0.822747 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Mg4Zn4La\n_chemical_formula_sum \"Ca4 Mg4 Zn4 La1\"\n_cell_length_a 5.84729168\n_cell_length_b 5.84729168\n_cell_length_c 9.666851\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.83482357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33359799999999995 0.666402 0.198127 1.0000\n Ca Ca2 1.0 0.667911 0.332089 0.322309 1.0000\n Ca Ca3 1.0 0.667911 0.332089 0.677691 1.0000\n Ca Ca4 1.0 0.33359799999999995 0.666402 0.801873 1.0000\n Mg Mg1 1.0 0.9964659999999997 0.003534 0.264255 1.0000\n Mg Mg2 1.0 0.9964659999999997 0.003534 0.735745 1.0000\n Mg Mg3 1.0 0.8331759999999999 0.659644 0.0 1.0000\n Mg Mg4 1.0 0.340356 0.166824 0.0 1.0000\n Zn Zn1 1.0 0.829368 0.170632 0.0 1.0000\n Zn Zn2 1.0 0.17903799999999995 0.354903 0.4999999999999999 1.0000\n Zn Zn3 1.0 0.645097 0.820962 0.4999999999999999 1.0000\n Zn Zn4 1.0 0.17725299999999986 0.822747 0.4999999999999999 1.0000\n La La1 1.0 0.5718967059999999 0.6631784340000001 0.103620421 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37bcab6d-1791-4773-a68f-23ff0c836f50", "mp_id": "mp-1190956", "action_prompt": "Insert a Zr atom in the line between atoms at indices 3 and 5, and the inserted atom must be 4.85 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4H4C4O12\n_chemical_formula_sum \"K4 H4 C4 O12\"\n_cell_length_a 5.58946929\n_cell_length_b 5.58946929\n_cell_length_c 11.04977441\n_cell_angle_alpha 75.80331787\n_cell_angle_beta 75.80331787\n_cell_angle_gamma 72.81330546\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9823660000000001 0.29772299999999996 0.863596 1.0000\n K K2 1.0 0.702277 0.017633999999999997 0.636404 1.0000\n K K3 1.0 0.01763400000000001 0.7022769999999999 0.136404 1.0000\n K K4 1.0 0.29772299999999996 0.9823659999999999 0.363596 1.0000\n H H1 1.0 0.38492799999999994 0.580649 0.645722 1.0000\n H H2 1.0 0.419351 0.615072 0.854278 1.0000\n H H3 1.0 0.6150720000000002 0.419351 0.354278 1.0000\n H H4 1.0 0.5806489999999999 0.384928 0.14572199999999996 1.0000\n C C1 1.0 0.09119699999999997 0.45599200000000006 0.550359 1.0000\n C C2 1.0 0.5440079999999999 0.908803 0.949641 1.0000\n C C3 1.0 0.9088029999999999 0.544008 0.449641 1.0000\n C C4 1.0 0.455992 0.091197 0.050359 1.0000\n O O1 1.0 0.546778 0.545001 0.682395 1.0000\n O O2 1.0 0.454999 0.4532220000000001 0.8176049999999999 1.0000\n O O3 1.0 0.45322199999999996 0.454999 0.317605 1.0000\n O O4 1.0 0.545001 0.546778 0.182395 1.0000\n O O5 1.0 0.13996700000000004 0.6360240000000001 0.585317 1.0000\n O O6 1.0 0.363976 0.860033 0.9146829999999999 1.0000\n O O7 1.0 0.860033 0.363976 0.414683 1.0000\n O O8 1.0 0.6360240000000001 0.13996699999999998 0.085317 1.0000\n O O9 1.0 0.173378 0.221058 0.589943 1.0000\n O O10 1.0 0.778942 0.8266219999999999 0.9100569999999999 1.0000\n O O11 1.0 0.8266220000000001 0.778942 0.410057 1.0000\n O O12 1.0 0.221058 0.17337799999999998 0.089943 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4H4C4O12Zr\n_chemical_formula_sum \"K4 H4 C4 O12 Zr1\"\n_cell_length_a 5.58946929\n_cell_length_b 5.58946929\n_cell_length_c 11.04977441\n_cell_angle_alpha 75.80331787\n_cell_angle_beta 75.80331787\n_cell_angle_gamma 72.81330546\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9823660000000001 0.29772299999999996 0.863596 1.0000\n K K2 1.0 0.702277 0.017633999999999997 0.636404 1.0000\n K K3 1.0 0.01763400000000001 0.7022769999999999 0.136404 1.0000\n K K4 1.0 0.29772299999999996 0.9823659999999999 0.363596 1.0000\n H H1 1.0 0.38492799999999994 0.580649 0.645722 1.0000\n H H2 1.0 0.419351 0.615072 0.854278 1.0000\n H H3 1.0 0.6150720000000002 0.419351 0.354278 1.0000\n H H4 1.0 0.5806489999999999 0.384928 0.14572199999999996 1.0000\n C C1 1.0 0.09119699999999997 0.45599200000000006 0.550359 1.0000\n C C2 1.0 0.5440079999999999 0.908803 0.949641 1.0000\n C C3 1.0 0.9088029999999999 0.544008 0.449641 1.0000\n C C4 1.0 0.455992 0.091197 0.050359 1.0000\n O O1 1.0 0.546778 0.545001 0.682395 1.0000\n O O2 1.0 0.454999 0.4532220000000001 0.8176049999999999 1.0000\n O O3 1.0 0.45322199999999996 0.454999 0.317605 1.0000\n O O4 1.0 0.545001 0.546778 0.182395 1.0000\n O O5 1.0 0.13996700000000004 0.6360240000000001 0.585317 1.0000\n O O6 1.0 0.363976 0.860033 0.9146829999999999 1.0000\n O O7 1.0 0.860033 0.363976 0.414683 1.0000\n O O8 1.0 0.6360240000000001 0.13996699999999998 0.085317 1.0000\n O O9 1.0 0.173378 0.221058 0.589943 1.0000\n O O10 1.0 0.778942 0.8266219999999999 0.9100569999999999 1.0000\n O O11 1.0 0.8266220000000001 0.778942 0.410057 1.0000\n O O12 1.0 0.221058 0.17337799999999998 0.089943 1.0000\n Zr Zr1 1.0 0.4062151760000002 0.6547397519999998 0.8012843439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb2f15d2-dd4b-418a-8a08-af701c056054", "mp_id": "mp-1227253", "action_prompt": "Insert a Hs atom in the line between atoms at indices 8 and 18, and the inserted atom must be 0.72 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaU3Ti8O24\n_chemical_formula_sum \"Ca1 U3 Ti8 O24\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaU3Ti8O24Hs\n_chemical_formula_sum \"Ca1 U3 Ti8 O24 Hs1\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n Hs Hs1 1.0 0.16654895099999995 0.696222322 0.296288535 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46967aad-2f35-487d-962f-664ac32253dc", "mp_id": "mp-1036209", "action_prompt": "Insert a Ar atom in the line between atoms at indices 26 and 0, and the inserted atom must be 5.55 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiMnO16\n_chemical_formula_sum \"Mg14 Ti1 Mn1 O16\"\n_cell_length_a 8.608746\n_cell_length_b 8.608746\n_cell_length_c 4.274209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.251772 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748228 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.246887 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.7531130000000004 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251772 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.246887 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748228 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7531130000000004 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.250394 0.250394 0.0 1.0000\n Mg Mg12 1.0 0.749606 0.250394 0.0 1.0000\n Mg Mg13 1.0 0.250394 0.749606 0.0 1.0000\n Mg Mg14 1.0 0.749606 0.749606 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.256711 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.244276 0.0 1.0000\n O O3 1.0 0.0 0.743289 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.755724 0.0 1.0000\n O O5 1.0 0.250115 0.250115 0.4999999999999999 1.0000\n O O6 1.0 0.7498850000000004 0.250115 0.4999999999999999 1.0000\n O O7 1.0 0.250115 0.7498850000000004 0.4999999999999999 1.0000\n O O8 1.0 0.7498850000000004 0.7498850000000004 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.256711 0.0 0.0 1.0000\n O O14 1.0 0.743289 0.0 0.0 1.0000\n O O15 1.0 0.244276 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.755724 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiMnO16Ar\n_chemical_formula_sum \"Mg14 Ti1 Mn1 O16 Ar1\"\n_cell_length_a 8.608746\n_cell_length_b 8.608746\n_cell_length_c 4.274209\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.251772 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748228 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.246887 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.7531130000000004 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251772 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.246887 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748228 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.7531130000000004 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.250394 0.250394 0.0 1.0000\n Mg Mg12 1.0 0.749606 0.250394 0.0 1.0000\n Mg Mg13 1.0 0.250394 0.749606 0.0 1.0000\n Mg Mg14 1.0 0.749606 0.749606 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.256711 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.244276 0.0 1.0000\n O O3 1.0 0.0 0.743289 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.755724 0.0 1.0000\n O O5 1.0 0.250115 0.250115 0.4999999999999999 1.0000\n O O6 1.0 0.7498850000000004 0.250115 0.4999999999999999 1.0000\n O O7 1.0 0.250115 0.7498850000000004 0.4999999999999999 1.0000\n O O8 1.0 0.7498850000000004 0.7498850000000004 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.256711 0.0 0.0 1.0000\n O O14 1.0 0.743289 0.0 0.0 1.0000\n O O15 1.0 0.244276 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.755724 0.49999999999999994 0.0 1.0000\n Ar Ar1 1.0 0.4299999999999999 0.07000000000000002 0.06999999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a57df5a-a603-4c75-a09a-5dc5a2f3305e", "mp_id": "mp-1076382", "action_prompt": "Insert a Al atom in the line between atoms at indices 37 and 13, and the inserted atom must be 0.27 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural La7SmFe8O24\n_chemical_formula_sum \"La7 Sm1 Fe8 O24\"\n_cell_length_a 7.902464\n_cell_length_b 7.902464\n_cell_length_c 7.902464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.5 0.0 0.0 1.0000\n La La2 1.0 0.5 0.0 0.5 1.0000\n La La3 1.0 0.5 0.5 0.0 1.0000\n La La4 1.0 0.5 0.5 0.5 1.0000\n La La5 1.0 0.0 0.0 0.5 1.0000\n La La6 1.0 0.0 0.5 0.0 1.0000\n La La7 1.0 0.0 0.5 0.5 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.24969600000000008 0.7503040000000003 0.7503040000000003 1.0000\n Fe Fe2 1.0 0.24969600000000008 0.7503040000000003 0.24969600000000008 1.0000\n Fe Fe3 1.0 0.24969600000000008 0.24969600000000008 0.7503040000000003 1.0000\n Fe Fe4 1.0 0.24969600000000008 0.24969600000000008 0.24969600000000008 1.0000\n Fe Fe5 1.0 0.7503040000000003 0.7503040000000003 0.7503040000000003 1.0000\n Fe Fe6 1.0 0.7503040000000003 0.7503040000000003 0.24969600000000008 1.0000\n Fe Fe7 1.0 0.7503040000000003 0.24969600000000008 0.7503040000000003 1.0000\n Fe Fe8 1.0 0.7503040000000003 0.24969600000000008 0.24969600000000008 1.0000\n O O1 1.0 0.5 0.750023 0.750023 1.0000\n O O2 1.0 0.5 0.750023 0.2499770000000001 1.0000\n O O3 1.0 0.5 0.2499770000000001 0.750023 1.0000\n O O4 1.0 0.5 0.2499770000000001 0.2499770000000001 1.0000\n O O5 1.0 0.0 0.7511230000000003 0.7511230000000003 1.0000\n O O6 1.0 0.0 0.7511230000000003 0.24887700000000007 1.0000\n O O7 1.0 0.0 0.24887700000000007 0.7511230000000003 1.0000\n O O8 1.0 0.0 0.24887700000000007 0.24887700000000007 1.0000\n O O9 1.0 0.24887700000000007 0.0 0.7511230000000003 1.0000\n O O10 1.0 0.24887700000000007 0.0 0.24887700000000007 1.0000\n O O11 1.0 0.2499770000000001 0.5 0.750023 1.0000\n O O12 1.0 0.2499770000000001 0.5 0.2499770000000001 1.0000\n O O13 1.0 0.7511230000000003 0.0 0.7511230000000003 1.0000\n O O14 1.0 0.7511230000000003 0.0 0.24887700000000007 1.0000\n O O15 1.0 0.750023 0.5 0.750023 1.0000\n O O16 1.0 0.750023 0.5 0.2499770000000001 1.0000\n O O17 1.0 0.24887700000000007 0.7511230000000003 0.0 1.0000\n O O18 1.0 0.2499770000000001 0.750023 0.5 1.0000\n O O19 1.0 0.24887700000000007 0.24887700000000007 0.0 1.0000\n O O20 1.0 0.2499770000000001 0.2499770000000001 0.5 1.0000\n O O21 1.0 0.7511230000000003 0.7511230000000003 0.0 1.0000\n O O22 1.0 0.750023 0.750023 0.5 1.0000\n O O23 1.0 0.7511230000000003 0.24887700000000007 0.0 1.0000\n O O24 1.0 0.750023 0.2499770000000001 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural La7SmFe8O24Al\n_chemical_formula_sum \"La7 Sm1 Fe8 O24 Al1\"\n_cell_length_a 7.902464\n_cell_length_b 7.902464\n_cell_length_c 7.902464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.5 0.0 0.0 1.0000\n La La2 1.0 0.5 0.0 0.5 1.0000\n La La3 1.0 0.5 0.5 0.0 1.0000\n La La4 1.0 0.5 0.5 0.5 1.0000\n La La5 1.0 0.0 0.0 0.5 1.0000\n La La6 1.0 0.0 0.5 0.0 1.0000\n La La7 1.0 0.0 0.5 0.5 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.24969600000000008 0.7503040000000003 0.7503040000000003 1.0000\n Fe Fe2 1.0 0.24969600000000008 0.7503040000000003 0.24969600000000008 1.0000\n Fe Fe3 1.0 0.24969600000000008 0.24969600000000008 0.7503040000000003 1.0000\n Fe Fe4 1.0 0.24969600000000008 0.24969600000000008 0.24969600000000008 1.0000\n Fe Fe5 1.0 0.7503040000000003 0.7503040000000003 0.7503040000000003 1.0000\n Fe Fe6 1.0 0.7503040000000003 0.7503040000000003 0.24969600000000008 1.0000\n Fe Fe7 1.0 0.7503040000000003 0.24969600000000008 0.7503040000000003 1.0000\n Fe Fe8 1.0 0.7503040000000003 0.24969600000000008 0.24969600000000008 1.0000\n O O1 1.0 0.5 0.750023 0.750023 1.0000\n O O2 1.0 0.5 0.750023 0.2499770000000001 1.0000\n O O3 1.0 0.5 0.2499770000000001 0.750023 1.0000\n O O4 1.0 0.5 0.2499770000000001 0.2499770000000001 1.0000\n O O5 1.0 0.0 0.7511230000000003 0.7511230000000003 1.0000\n O O6 1.0 0.0 0.7511230000000003 0.24887700000000007 1.0000\n O O7 1.0 0.0 0.24887700000000007 0.7511230000000003 1.0000\n O O8 1.0 0.0 0.24887700000000007 0.24887700000000007 1.0000\n O O9 1.0 0.24887700000000007 0.0 0.7511230000000003 1.0000\n O O10 1.0 0.24887700000000007 0.0 0.24887700000000007 1.0000\n O O11 1.0 0.2499770000000001 0.5 0.750023 1.0000\n O O12 1.0 0.2499770000000001 0.5 0.2499770000000001 1.0000\n O O13 1.0 0.7511230000000003 0.0 0.7511230000000003 1.0000\n O O14 1.0 0.7511230000000003 0.0 0.24887700000000007 1.0000\n O O15 1.0 0.750023 0.5 0.750023 1.0000\n O O16 1.0 0.750023 0.5 0.2499770000000001 1.0000\n O O17 1.0 0.24887700000000007 0.7511230000000003 0.0 1.0000\n O O18 1.0 0.2499770000000001 0.750023 0.5 1.0000\n O O19 1.0 0.24887700000000007 0.24887700000000007 0.0 1.0000\n O O20 1.0 0.2499770000000001 0.2499770000000001 0.5 1.0000\n O O21 1.0 0.7511230000000003 0.7511230000000003 0.0 1.0000\n O O22 1.0 0.750023 0.750023 0.5 1.0000\n O O23 1.0 0.7511230000000003 0.24887700000000007 0.0 1.0000\n O O24 1.0 0.750023 0.2499770000000001 0.5 1.0000\n Al Al1 1.0 0.750060935 0.750060935 0.46620896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35259035-2e34-48b4-8741-55ca2f2fbdb4", "mp_id": "mp-775903", "action_prompt": "Insert a Ra atom in the line between atoms at indices 6 and 19, and the inserted atom must be 3.33 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4P8O28\n_chemical_formula_sum \"Li8 Mn4 P8 O28\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4P8O28Ra\n_chemical_formula_sum \"Li8 Mn4 P8 O28 Ra1\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n Ra Ra1 1.0 0.6571303830000002 0.18663290600000002 0.5432460920000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "587e5e46-4e3c-4662-a398-b34996bbedfc", "mp_id": "mp-754739", "action_prompt": "Insert a Ti atom in the line between atoms at indices 14 and 8, and the inserted atom must be 4.16 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Be6O8\n_chemical_formula_sum \"Ca2 Be6 O8\"\n_cell_length_a 4.57656117\n_cell_length_b 4.57656117\n_cell_length_c 8.786886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.333333 0.666667 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Be Be1 1.0 0.333333 0.666667 0.070754 1.0000\n Be Be2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.0 0.0 0.0 1.0000\n Be Be4 1.0 0.333333 0.666667 0.42924599999999996 1.0000\n Be Be5 1.0 0.6666669999999999 0.333333 0.570754 1.0000\n Be Be6 1.0 0.6666669999999999 0.333333 0.929246 1.0000\n O O1 1.0 0.0 0.6651649999999997 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.6651649999999997 0.0 1.0000\n O O3 1.0 0.333333 0.666667 0.25 1.0000\n O O4 1.0 0.3348349999999999 0.3348349999999998 0.4999999999999999 1.0000\n O O5 1.0 0.3348349999999999 0.3348349999999998 0.0 1.0000\n O O6 1.0 0.6666669999999999 0.333333 0.7499999999999998 1.0000\n O O7 1.0 0.665165 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.665165 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Be6O8Ti\n_chemical_formula_sum \"Ca2 Be6 O8 Ti1\"\n_cell_length_a 4.57656117\n_cell_length_b 4.57656117\n_cell_length_c 8.786886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.333333 0.666667 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Be Be1 1.0 0.333333 0.666667 0.070754 1.0000\n Be Be2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.0 0.0 0.0 1.0000\n Be Be4 1.0 0.333333 0.666667 0.42924599999999996 1.0000\n Be Be5 1.0 0.6666669999999999 0.333333 0.570754 1.0000\n Be Be6 1.0 0.6666669999999999 0.333333 0.929246 1.0000\n O O1 1.0 0.0 0.6651649999999997 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.6651649999999997 0.0 1.0000\n O O3 1.0 0.333333 0.666667 0.25 1.0000\n O O4 1.0 0.3348349999999999 0.3348349999999998 0.4999999999999999 1.0000\n O O5 1.0 0.3348349999999999 0.3348349999999998 0.0 1.0000\n O O6 1.0 0.6666669999999999 0.333333 0.7499999999999998 1.0000\n O O7 1.0 0.665165 0.0 0.4999999999999999 1.0000\n O O8 1.0 0.665165 0.0 0.0 1.0000\n Ti Ti1 1.0 0.14034981499999996 0.5248151849999999 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07ca38c6-2065-4858-9d16-b1a768763847", "mp_id": "mp-560553", "action_prompt": "Insert a Bk atom in the line between atoms at indices 14 and 26, and the inserted atom must be 0.41 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ir4F24\n_chemical_formula_sum \"Ir4 F24\"\n_cell_length_a 4.92921834\n_cell_length_b 8.50097651\n_cell_length_c 9.30116834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00008776\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.59014698 0.25 0.12711581 1.0000\n Ir Ir2 1.0 0.9098530199999998 0.25 0.62711581 1.0000\n Ir Ir3 1.0 0.40985301999999996 0.75 0.8728841899999998 1.0000\n Ir Ir4 1.0 0.09014698 0.75 0.37288419 1.0000\n F F1 1.0 0.24754030999999999 0.59555223 0.48719717 1.0000\n F F2 1.0 0.25245969 0.90444777 0.98719717 1.0000\n F F3 1.0 0.9340943299999999 0.90471146 0.25866708 1.0000\n F F4 1.0 0.21476875999999998 0.25 0.5096482599999997 1.0000\n F F5 1.0 0.7475403099999999 0.09555223 0.01280283 1.0000\n F F6 1.0 0.5659056699999999 0.90471146 0.75866708 1.0000\n F F7 1.0 0.28523124 0.25 0.00964826 1.0000\n F F8 1.0 0.24754030999999999 0.90444777 0.48719717 1.0000\n F F9 1.0 0.75245969 0.40444777 0.51280283 1.0000\n F F10 1.0 0.43409433 0.40471146 0.24133291999999998 1.0000\n F F11 1.0 0.7475403099999999 0.40444777 0.01280283 1.0000\n F F12 1.0 0.78523124 0.75 0.49035174 1.0000\n F F13 1.0 0.71476876 0.75 0.99035174 1.0000\n F F14 1.0 0.25245969 0.59555223 0.98719717 1.0000\n F F15 1.0 0.43409433 0.09528854 0.24133291999999998 1.0000\n F F16 1.0 0.06590567 0.40471146 0.74133292 1.0000\n F F17 1.0 0.60449706 0.25 0.74465675 1.0000\n F F18 1.0 0.5659056699999999 0.59528854 0.75866708 1.0000\n F F19 1.0 0.89550194 0.25 0.24465675 1.0000\n F F20 1.0 0.10449805999999999 0.75 0.7553432499999999 1.0000\n F F21 1.0 0.06590567 0.09528854 0.74133292 1.0000\n F F22 1.0 0.9340943299999999 0.59528854 0.25866708 1.0000\n F F23 1.0 0.39550294 0.75 0.25534325 1.0000\n F F24 1.0 0.75245969 0.09555223 0.51280283 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ir4F24Bk\n_chemical_formula_sum \"Ir4 F24 Bk1\"\n_cell_length_a 4.92921834\n_cell_length_b 8.50097651\n_cell_length_c 9.30116834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00008776\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.59014698 0.25 0.12711581 1.0000\n Ir Ir2 1.0 0.9098530199999998 0.25 0.62711581 1.0000\n Ir Ir3 1.0 0.40985301999999996 0.75 0.8728841899999998 1.0000\n Ir Ir4 1.0 0.09014698 0.75 0.37288419 1.0000\n F F1 1.0 0.24754030999999999 0.59555223 0.48719717 1.0000\n F F2 1.0 0.25245969 0.90444777 0.98719717 1.0000\n F F3 1.0 0.9340943299999999 0.90471146 0.25866708 1.0000\n F F4 1.0 0.21476875999999998 0.25 0.5096482599999997 1.0000\n F F5 1.0 0.7475403099999999 0.09555223 0.01280283 1.0000\n F F6 1.0 0.5659056699999999 0.90471146 0.75866708 1.0000\n F F7 1.0 0.28523124 0.25 0.00964826 1.0000\n F F8 1.0 0.24754030999999999 0.90444777 0.48719717 1.0000\n F F9 1.0 0.75245969 0.40444777 0.51280283 1.0000\n F F10 1.0 0.43409433 0.40471146 0.24133291999999998 1.0000\n F F11 1.0 0.7475403099999999 0.40444777 0.01280283 1.0000\n F F12 1.0 0.78523124 0.75 0.49035174 1.0000\n F F13 1.0 0.71476876 0.75 0.99035174 1.0000\n F F14 1.0 0.25245969 0.59555223 0.98719717 1.0000\n F F15 1.0 0.43409433 0.09528854 0.24133291999999998 1.0000\n F F16 1.0 0.06590567 0.40471146 0.74133292 1.0000\n F F17 1.0 0.60449706 0.25 0.74465675 1.0000\n F F18 1.0 0.5659056699999999 0.59528854 0.75866708 1.0000\n F F19 1.0 0.89550194 0.25 0.24465675 1.0000\n F F20 1.0 0.10449805999999999 0.75 0.7553432499999999 1.0000\n F F21 1.0 0.06590567 0.09528854 0.74133292 1.0000\n F F22 1.0 0.9340943299999999 0.59528854 0.25866708 1.0000\n F F23 1.0 0.39550294 0.75 0.25534325 1.0000\n F F24 1.0 0.75245969 0.09555223 0.51280283 1.0000\n Bk Bk1 1.0 0.7119845356299997 0.43934854523 0.037299412420000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78372151-9d0d-4aa4-b7da-cc5e2c93f7cc", "mp_id": "mp-1105157", "action_prompt": "Insert a Ra atom in the line between atoms at indices 9 and 2, and the inserted atom must be 0.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Nd2Mn2W2O12\n_chemical_formula_sum \"Rb2 Nd2 Mn2 W2 O12\"\n_cell_length_a 5.56756288\n_cell_length_b 5.674125\n_cell_length_c 9.62267506\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.0812184\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.232543 0.772019 0.010126 1.0000\n Rb Rb2 1.0 0.767457 0.272019 0.9898740000000001 1.0000\n Nd Nd1 1.0 0.263362 0.8169820000000001 0.500256 1.0000\n Nd Nd2 1.0 0.736638 0.316982 0.499744 1.0000\n Mn Mn1 1.0 0.747536 0.777402 0.298457 1.0000\n Mn Mn2 1.0 0.252464 0.277402 0.701543 1.0000\n W W1 1.0 0.771247 0.768232 0.727044 1.0000\n W W2 1.0 0.22875299999999996 0.268232 0.272956 1.0000\n O O1 1.0 0.556401 0.033247 0.661161 1.0000\n O O2 1.0 0.443599 0.533247 0.338838 1.0000\n O O3 1.0 0.510323 0.059595 0.339407 1.0000\n O O4 1.0 0.4896769999999999 0.559595 0.660593 1.0000\n O O5 1.0 0.9499029999999999 0.460436 0.264633 1.0000\n O O6 1.0 0.050096999999999996 0.9604360000000002 0.735367 1.0000\n O O7 1.0 0.949696 0.47819900000000004 0.738738 1.0000\n O O8 1.0 0.050303999999999995 0.978199 0.261262 1.0000\n O O9 1.0 0.848028 0.7363050000000002 0.510015 1.0000\n O O10 1.0 0.151972 0.236305 0.489985 1.0000\n O O11 1.0 0.702477 0.780974 0.9113719999999998 1.0000\n O O12 1.0 0.297523 0.280974 0.088628 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Nd2Mn2W2O12Ra\n_chemical_formula_sum \"Rb2 Nd2 Mn2 W2 O12 Ra1\"\n_cell_length_a 5.56756288\n_cell_length_b 5.674125\n_cell_length_c 9.62267506\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.0812184\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.232543 0.772019 0.010126 1.0000\n Rb Rb2 1.0 0.767457 0.272019 0.9898740000000001 1.0000\n Nd Nd1 1.0 0.263362 0.8169820000000001 0.500256 1.0000\n Nd Nd2 1.0 0.736638 0.316982 0.499744 1.0000\n Mn Mn1 1.0 0.747536 0.777402 0.298457 1.0000\n Mn Mn2 1.0 0.252464 0.277402 0.701543 1.0000\n W W1 1.0 0.771247 0.768232 0.727044 1.0000\n W W2 1.0 0.22875299999999996 0.268232 0.272956 1.0000\n O O1 1.0 0.556401 0.033247 0.661161 1.0000\n O O2 1.0 0.443599 0.533247 0.338838 1.0000\n O O3 1.0 0.510323 0.059595 0.339407 1.0000\n O O4 1.0 0.4896769999999999 0.559595 0.660593 1.0000\n O O5 1.0 0.9499029999999999 0.460436 0.264633 1.0000\n O O6 1.0 0.050096999999999996 0.9604360000000002 0.735367 1.0000\n O O7 1.0 0.949696 0.47819900000000004 0.738738 1.0000\n O O8 1.0 0.050303999999999995 0.978199 0.261262 1.0000\n O O9 1.0 0.848028 0.7363050000000002 0.510015 1.0000\n O O10 1.0 0.151972 0.236305 0.489985 1.0000\n O O11 1.0 0.702477 0.780974 0.9113719999999998 1.0000\n O O12 1.0 0.297523 0.280974 0.088628 1.0000\n Ra Ra1 1.0 0.40448757099999993 0.5948174950000001 0.37386570599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ab64208-f59e-46c1-9ec3-60a47f9aa3f6", "mp_id": "mp-18973", "action_prompt": "Insert a Ni atom in the line between atoms at indices 15 and 6, and the inserted atom must be 1.98 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Se8O20\n_chemical_formula_sum \"Co4 Se8 O20\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Se8O20Ni\n_chemical_formula_sum \"Co4 Se8 O20 Ni1\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n Ni Ni1 1.0 0.6854134817599999 0.39136578231999997 0.7600116729600002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7a40f9a-afd1-454c-bc81-1fff9fdc684e", "mp_id": "mp-1245851", "action_prompt": "Insert a Pb atom in the line between atoms at indices 1 and 30, and the inserted atom must be 2.15 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca28Cr4N24\n_chemical_formula_sum \"Ca28 Cr4 N24\"\n_cell_length_a 11.037586\n_cell_length_b 6.251168\n_cell_length_c 12.978754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.035861 0.732101 0.977923 1.0000\n Ca Ca2 1.0 0.46413899999999997 0.767899 0.477923 1.0000\n Ca Ca3 1.0 0.535861 0.767899 0.022077 1.0000\n Ca Ca4 1.0 0.964139 0.732101 0.5220770000000001 1.0000\n Ca Ca5 1.0 0.964139 0.267899 0.022077 1.0000\n Ca Ca6 1.0 0.535861 0.232101 0.5220770000000001 1.0000\n Ca Ca7 1.0 0.46413899999999997 0.232101 0.977923 1.0000\n Ca Ca8 1.0 0.035861 0.267899 0.477923 1.0000\n Ca Ca9 1.0 0.228056 0.849055 0.625319 1.0000\n Ca Ca10 1.0 0.271944 0.650945 0.125319 1.0000\n Ca Ca11 1.0 0.728056 0.650945 0.37468100000000015 1.0000\n Ca Ca12 1.0 0.771944 0.849055 0.874681 1.0000\n Ca Ca13 1.0 0.771944 0.150945 0.37468100000000015 1.0000\n Ca Ca14 1.0 0.728056 0.34905500000000006 0.874681 1.0000\n Ca Ca15 1.0 0.271944 0.34905500000000006 0.625319 1.0000\n Ca Ca16 1.0 0.228056 0.150945 0.125319 1.0000\n Ca Ca17 1.0 0.291001 0.61015 0.8790960000000002 1.0000\n Ca Ca18 1.0 0.20899900000000002 0.88985 0.37909600000000004 1.0000\n Ca Ca19 1.0 0.791001 0.88985 0.12090400000000003 1.0000\n Ca Ca20 1.0 0.708999 0.61015 0.6209040000000002 1.0000\n Ca Ca21 1.0 0.708999 0.38985 0.12090400000000003 1.0000\n Ca Ca22 1.0 0.791001 0.110149 0.6209040000000002 1.0000\n Ca Ca23 1.0 0.20899900000000002 0.110149 0.8790960000000002 1.0000\n Ca Ca24 1.0 0.291001 0.38985 0.37909600000000004 1.0000\n Ca Ca25 1.0 0.0 0.441847 0.75 1.0000\n Ca Ca26 1.0 0.4999999999999999 0.058153 0.25 1.0000\n Ca Ca27 1.0 0.0 0.558153 0.25 1.0000\n Ca Ca28 1.0 0.4999999999999999 0.941847 0.75 1.0000\n Cr Cr1 1.0 0.0 0.935978 0.75 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.564022 0.25 1.0000\n Cr Cr3 1.0 0.0 0.064022 0.25 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.435978 0.75 1.0000\n N N1 1.0 0.125482 0.764004 0.793896 1.0000\n N N2 1.0 0.37451799999999996 0.735996 0.293896 1.0000\n N N3 1.0 0.625482 0.735996 0.20610400000000006 1.0000\n N N4 1.0 0.874518 0.764004 0.706104 1.0000\n N N5 1.0 0.874518 0.235996 0.20610400000000006 1.0000\n N N6 1.0 0.625482 0.264004 0.706104 1.0000\n N N7 1.0 0.37451799999999996 0.264004 0.793896 1.0000\n N N8 1.0 0.125482 0.235996 0.293896 1.0000\n N N9 1.0 0.164926 0.588061 0.502725 1.0000\n N N10 1.0 0.335074 0.911939 0.0027250000000000013 1.0000\n N N11 1.0 0.664926 0.911939 0.4972750000000002 1.0000\n N N12 1.0 0.8350739999999999 0.588061 0.9972750000000004 1.0000\n N N13 1.0 0.8350739999999999 0.411939 0.4972750000000002 1.0000\n N N14 1.0 0.664926 0.088061 0.9972750000000004 1.0000\n N N15 1.0 0.335074 0.088061 0.502725 1.0000\n N N16 1.0 0.164926 0.411939 0.0027250000000000013 1.0000\n N N17 1.0 0.44824 0.604971 0.643671 1.0000\n N N18 1.0 0.05176 0.895029 0.143671 1.0000\n N N19 1.0 0.9482399999999999 0.895029 0.356329 1.0000\n N N20 1.0 0.55176 0.604971 0.856329 1.0000\n N N21 1.0 0.55176 0.3950290000000001 0.356329 1.0000\n N N22 1.0 0.9482399999999999 0.104971 0.856329 1.0000\n N N23 1.0 0.05176 0.104971 0.643671 1.0000\n N N24 1.0 0.44824 0.3950290000000001 0.143671 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca28Cr4N24Pb\n_chemical_formula_sum \"Ca28 Cr4 N24 Pb1\"\n_cell_length_a 11.037586\n_cell_length_b 6.251168\n_cell_length_c 12.978754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.035861 0.732101 0.977923 1.0000\n Ca Ca2 1.0 0.46413899999999997 0.767899 0.477923 1.0000\n Ca Ca3 1.0 0.535861 0.767899 0.022077 1.0000\n Ca Ca4 1.0 0.964139 0.732101 0.5220770000000001 1.0000\n Ca Ca5 1.0 0.964139 0.267899 0.022077 1.0000\n Ca Ca6 1.0 0.535861 0.232101 0.5220770000000001 1.0000\n Ca Ca7 1.0 0.46413899999999997 0.232101 0.977923 1.0000\n Ca Ca8 1.0 0.035861 0.267899 0.477923 1.0000\n Ca Ca9 1.0 0.228056 0.849055 0.625319 1.0000\n Ca Ca10 1.0 0.271944 0.650945 0.125319 1.0000\n Ca Ca11 1.0 0.728056 0.650945 0.37468100000000015 1.0000\n Ca Ca12 1.0 0.771944 0.849055 0.874681 1.0000\n Ca Ca13 1.0 0.771944 0.150945 0.37468100000000015 1.0000\n Ca Ca14 1.0 0.728056 0.34905500000000006 0.874681 1.0000\n Ca Ca15 1.0 0.271944 0.34905500000000006 0.625319 1.0000\n Ca Ca16 1.0 0.228056 0.150945 0.125319 1.0000\n Ca Ca17 1.0 0.291001 0.61015 0.8790960000000002 1.0000\n Ca Ca18 1.0 0.20899900000000002 0.88985 0.37909600000000004 1.0000\n Ca Ca19 1.0 0.791001 0.88985 0.12090400000000003 1.0000\n Ca Ca20 1.0 0.708999 0.61015 0.6209040000000002 1.0000\n Ca Ca21 1.0 0.708999 0.38985 0.12090400000000003 1.0000\n Ca Ca22 1.0 0.791001 0.110149 0.6209040000000002 1.0000\n Ca Ca23 1.0 0.20899900000000002 0.110149 0.8790960000000002 1.0000\n Ca Ca24 1.0 0.291001 0.38985 0.37909600000000004 1.0000\n Ca Ca25 1.0 0.0 0.441847 0.75 1.0000\n Ca Ca26 1.0 0.4999999999999999 0.058153 0.25 1.0000\n Ca Ca27 1.0 0.0 0.558153 0.25 1.0000\n Ca Ca28 1.0 0.4999999999999999 0.941847 0.75 1.0000\n Cr Cr1 1.0 0.0 0.935978 0.75 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.564022 0.25 1.0000\n Cr Cr3 1.0 0.0 0.064022 0.25 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.435978 0.75 1.0000\n N N1 1.0 0.125482 0.764004 0.793896 1.0000\n N N2 1.0 0.37451799999999996 0.735996 0.293896 1.0000\n N N3 1.0 0.625482 0.735996 0.20610400000000006 1.0000\n N N4 1.0 0.874518 0.764004 0.706104 1.0000\n N N5 1.0 0.874518 0.235996 0.20610400000000006 1.0000\n N N6 1.0 0.625482 0.264004 0.706104 1.0000\n N N7 1.0 0.37451799999999996 0.264004 0.793896 1.0000\n N N8 1.0 0.125482 0.235996 0.293896 1.0000\n N N9 1.0 0.164926 0.588061 0.502725 1.0000\n N N10 1.0 0.335074 0.911939 0.0027250000000000013 1.0000\n N N11 1.0 0.664926 0.911939 0.4972750000000002 1.0000\n N N12 1.0 0.8350739999999999 0.588061 0.9972750000000004 1.0000\n N N13 1.0 0.8350739999999999 0.411939 0.4972750000000002 1.0000\n N N14 1.0 0.664926 0.088061 0.9972750000000004 1.0000\n N N15 1.0 0.335074 0.088061 0.502725 1.0000\n N N16 1.0 0.164926 0.411939 0.0027250000000000013 1.0000\n N N17 1.0 0.44824 0.604971 0.643671 1.0000\n N N18 1.0 0.05176 0.895029 0.143671 1.0000\n N N19 1.0 0.9482399999999999 0.895029 0.356329 1.0000\n N N20 1.0 0.55176 0.604971 0.856329 1.0000\n N N21 1.0 0.55176 0.3950290000000001 0.356329 1.0000\n N N22 1.0 0.9482399999999999 0.104971 0.856329 1.0000\n N N23 1.0 0.05176 0.104971 0.643671 1.0000\n N N24 1.0 0.44824 0.3950290000000001 0.143671 1.0000\n Pb Pb1 1.0 0.328610412 0.562366916 0.411369484 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7e0a04d-6159-440f-bc1d-0459966e2f21", "mp_id": "mp-1205514", "action_prompt": "Insert a Mn atom in the line between atoms at indices 9 and 3, and the inserted atom must be 4.14 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PuTaO6\n_chemical_formula_sum \"Ba2 Pu1 Ta1 O6\"\n_cell_length_a 6.10192281\n_cell_length_b 6.10192281\n_cell_length_c 6.10192281\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Pu Pu1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.765678 0.23432199999999997 0.234322 1.0000\n O O2 1.0 0.234322 0.765678 0.765678 1.0000\n O O3 1.0 0.23432200000000009 0.765678 0.234322 1.0000\n O O4 1.0 0.765678 0.23432199999999997 0.765678 1.0000\n O O5 1.0 0.23432200000000009 0.23432199999999997 0.765678 1.0000\n O O6 1.0 0.765678 0.765678 0.234322 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PuTaO6Mn\n_chemical_formula_sum \"Ba2 Pu1 Ta1 O6 Mn1\"\n_cell_length_a 6.10192281\n_cell_length_b 6.10192281\n_cell_length_c 6.10192281\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Pu Pu1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.765678 0.23432199999999997 0.234322 1.0000\n O O2 1.0 0.234322 0.765678 0.765678 1.0000\n O O3 1.0 0.23432200000000009 0.765678 0.234322 1.0000\n O O4 1.0 0.765678 0.23432199999999997 0.765678 1.0000\n O O5 1.0 0.23432200000000009 0.23432199999999997 0.765678 1.0000\n O O6 1.0 0.765678 0.765678 0.234322 1.0000\n Mn Mn1 1.0 0.41346612000000005 0.4134661199999998 0.12653388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23e145a0-3c0f-400a-a0ee-b5dac90d59fb", "mp_id": "mp-1073481", "action_prompt": "Insert a Yb atom in the line between atoms at indices 4 and 10, and the inserted atom must be 1.82 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Si8\n_chemical_formula_sum \"Mg4 Si8\"\n_cell_length_a 5.22863097\n_cell_length_b 5.22863097\n_cell_length_c 12.24682311\n_cell_angle_alpha 72.82107982000001\n_cell_angle_beta 72.82107982000001\n_cell_angle_gamma 39.74553267999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6090190000000001 0.6090189999999998 0.163097 1.0000\n Mg Mg2 1.0 0.957191 0.9571909999999999 0.801266 1.0000\n Mg Mg3 1.0 0.639575 0.639575 0.584783 1.0000\n Mg Mg4 1.0 0.12721899999999997 0.127219 0.372696 1.0000\n Si Si1 1.0 0.265696 0.26569599999999993 0.970597 1.0000\n Si Si2 1.0 0.33616700000000005 0.3361669999999998 0.15599999999999997 1.0000\n Si Si3 1.0 0.8671009999999998 0.8671009999999998 0.295424 1.0000\n Si Si4 1.0 0.2686060000000001 0.26860599999999984 0.723797 1.0000\n Si Si5 1.0 0.9894879999999997 0.9894879999999998 0.017325 1.0000\n Si Si6 1.0 0.6448810000000001 0.6448809999999998 0.8821969999999999 1.0000\n Si Si7 1.0 0.916084 0.916084 0.58425 1.0000\n Si Si8 1.0 0.38509900000000025 0.38509899999999986 0.448427 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Si8Yb\n_chemical_formula_sum \"Mg4 Si8 Yb1\"\n_cell_length_a 5.22863097\n_cell_length_b 5.22863097\n_cell_length_c 12.24682311\n_cell_angle_alpha 72.82107982000001\n_cell_angle_beta 72.82107982000001\n_cell_angle_gamma 39.74553267999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6090190000000001 0.6090189999999998 0.163097 1.0000\n Mg Mg2 1.0 0.957191 0.9571909999999999 0.801266 1.0000\n Mg Mg3 1.0 0.639575 0.639575 0.584783 1.0000\n Mg Mg4 1.0 0.12721899999999997 0.127219 0.372696 1.0000\n Si Si1 1.0 0.265696 0.26569599999999993 0.970597 1.0000\n Si Si2 1.0 0.33616700000000005 0.3361669999999998 0.15599999999999997 1.0000\n Si Si3 1.0 0.8671009999999998 0.8671009999999998 0.295424 1.0000\n Si Si4 1.0 0.2686060000000001 0.26860599999999984 0.723797 1.0000\n Si Si5 1.0 0.9894879999999997 0.9894879999999998 0.017325 1.0000\n Si Si6 1.0 0.6448810000000001 0.6448809999999998 0.8821969999999999 1.0000\n Si Si7 1.0 0.916084 0.916084 0.58425 1.0000\n Si Si8 1.0 0.38509900000000025 0.38509899999999986 0.448427 1.0000\n Yb Yb1 1.0 0.4439023119999998 0.443902312 0.8647379220000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a678ab6-71b8-4ba3-bbd3-dd82803ee3da", "mp_id": "mp-1192994", "action_prompt": "Insert a V atom in the line between atoms at indices 13 and 5, and the inserted atom must be 1.69 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce6Al2V2S14\n_chemical_formula_sum \"Ce6 Al2 V2 S14\"\n_cell_length_a 10.01783423\n_cell_length_b 10.01783423\n_cell_length_c 5.998724\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000151999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.767401 0.140484 0.2370180000000001 1.0000\n Ce Ce2 1.0 0.37308299999999994 0.23259899999999997 0.2370180000000001 1.0000\n Ce Ce3 1.0 0.8595159999999998 0.626917 0.2370180000000001 1.0000\n Ce Ce4 1.0 0.232599 0.859516 0.737018 1.0000\n Ce Ce5 1.0 0.626917 0.767401 0.737018 1.0000\n Ce Ce6 1.0 0.140484 0.373083 0.737018 1.0000\n Al Al1 1.0 0.666667 0.333333 0.661138 1.0000\n Al Al2 1.0 0.333333 0.666667 0.161138 1.0000\n V V1 1.0 0.0 0.0 0.03981500000000001 1.0000\n V V2 1.0 0.0 0.0 0.539815 1.0000\n S S1 1.0 0.8604460000000002 0.086261 0.792391 1.0000\n S S2 1.0 0.225815 0.139554 0.792391 1.0000\n S S3 1.0 0.9137389999999999 0.774185 0.792391 1.0000\n S S4 1.0 0.13955400000000012 0.913739 0.29239100000000007 1.0000\n S S5 1.0 0.774185 0.860446 0.29239100000000007 1.0000\n S S6 1.0 0.08626099999999995 0.22581499999999996 0.29239100000000007 1.0000\n S S7 1.0 0.902225 0.418237 0.5152400000000001 1.0000\n S S8 1.0 0.516012 0.097775 0.5152400000000001 1.0000\n S S9 1.0 0.581763 0.483988 0.5152400000000001 1.0000\n S S10 1.0 0.09777499999999999 0.581763 0.015240000000000002 1.0000\n S S11 1.0 0.4839879999999999 0.902225 0.015240000000000002 1.0000\n S S12 1.0 0.418237 0.516012 0.015240000000000002 1.0000\n S S13 1.0 0.666667 0.333333 0.029898 1.0000\n S S14 1.0 0.333333 0.666667 0.529898 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce6Al2V2S14V\n_chemical_formula_sum \"Ce6 Al2 V3 S14\"\n_cell_length_a 10.01783423\n_cell_length_b 10.01783423\n_cell_length_c 5.998724\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000151999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.767401 0.140484 0.2370180000000001 1.0000\n Ce Ce2 1.0 0.37308299999999994 0.23259899999999997 0.2370180000000001 1.0000\n Ce Ce3 1.0 0.8595159999999998 0.626917 0.2370180000000001 1.0000\n Ce Ce4 1.0 0.232599 0.859516 0.737018 1.0000\n Ce Ce5 1.0 0.626917 0.767401 0.737018 1.0000\n Ce Ce6 1.0 0.140484 0.373083 0.737018 1.0000\n Al Al1 1.0 0.666667 0.333333 0.661138 1.0000\n Al Al2 1.0 0.333333 0.666667 0.161138 1.0000\n V V1 1.0 0.0 0.0 0.03981500000000001 1.0000\n V V2 1.0 0.0 0.0 0.539815 1.0000\n S S1 1.0 0.8604460000000002 0.086261 0.792391 1.0000\n S S2 1.0 0.225815 0.139554 0.792391 1.0000\n S S3 1.0 0.9137389999999999 0.774185 0.792391 1.0000\n S S4 1.0 0.13955400000000012 0.913739 0.29239100000000007 1.0000\n S S5 1.0 0.774185 0.860446 0.29239100000000007 1.0000\n S S6 1.0 0.08626099999999995 0.22581499999999996 0.29239100000000007 1.0000\n S S7 1.0 0.902225 0.418237 0.5152400000000001 1.0000\n S S8 1.0 0.516012 0.097775 0.5152400000000001 1.0000\n S S9 1.0 0.581763 0.483988 0.5152400000000001 1.0000\n S S10 1.0 0.09777499999999999 0.581763 0.015240000000000002 1.0000\n S S11 1.0 0.4839879999999999 0.902225 0.015240000000000002 1.0000\n S S12 1.0 0.418237 0.516012 0.015240000000000002 1.0000\n S S13 1.0 0.666667 0.333333 0.029898 1.0000\n S S14 1.0 0.333333 0.666667 0.529898 1.0000\n V V3 1.0 0.13981440000000006 0.76235532 0.4168865600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19d1fd07-d730-4859-ae87-4bb9724b73f9", "mp_id": "mp-28507", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 73, and the inserted atom must be 2.90 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Nb14S44\n_chemical_formula_sum \"La16 Nb14 S44\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Nb14S44V\n_chemical_formula_sum \"La16 Nb14 S44 V1\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n V V1 1.0 0.8808228346399999 0.11088495517999998 0.71867086688 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c38d0495-e8e8-46b7-98df-ffe6c846b020", "mp_id": "mp-1204890", "action_prompt": "Insert a Bi atom in the line between atoms at indices 14 and 8, and the inserted atom must be 1.48 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4N8O36\n_chemical_formula_sum \"Zr4 N8 O36\"\n_cell_length_a 8.21936925\n_cell_length_b 9.38387715\n_cell_length_c 10.37714086\n_cell_angle_alpha 98.65103149\n_cell_angle_beta 103.14163553\n_cell_angle_gamma 85.06322259999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.989742 0.10011 0.14053200000000002 1.0000\n Zr Zr2 1.0 0.010257999999999975 0.8998900000000001 0.859468 1.0000\n Zr Zr3 1.0 0.401017 0.8683590000000001 0.410208 1.0000\n Zr Zr4 1.0 0.598983 0.131641 0.589792 1.0000\n N N1 1.0 0.6546579999999996 0.14024 0.117804 1.0000\n N N2 1.0 0.345342 0.85976 0.8821960000000001 1.0000\n N N3 1.0 0.05083 0.359815 0.29306 1.0000\n N N4 1.0 0.9491699999999998 0.640185 0.70694 1.0000\n N N5 1.0 0.41412 0.656515 0.193376 1.0000\n N N6 1.0 0.58588 0.343485 0.806624 1.0000\n N N7 1.0 0.39891499999999996 0.670305 0.572581 1.0000\n N N8 1.0 0.601085 0.32969500000000007 0.42741900000000005 1.0000\n O O1 1.0 0.16978700000000002 0.24592600000000003 0.8662300000000002 1.0000\n O O2 1.0 0.830213 0.754074 0.13377 1.0000\n O O3 1.0 0.19277200000000005 0.203205 0.6630300000000001 1.0000\n O O4 1.0 0.8072279999999996 0.796795 0.33697 1.0000\n O O5 1.0 0.051321000000000006 0.103884 0.959977 1.0000\n O O6 1.0 0.9486789999999995 0.8961160000000001 0.040023 1.0000\n O O7 1.0 0.13667999999999994 0.961751 0.30239200000000005 1.0000\n O O8 1.0 0.86332 0.03824900000000001 0.697608 1.0000\n O O9 1.0 0.253547 0.011444000000000008 0.247874 1.0000\n O O10 1.0 0.7464529999999997 0.988556 0.752126 1.0000\n O O11 1.0 0.374385 0.040544 0.548785 1.0000\n O O12 1.0 0.6256150000000001 0.959456 0.451215 1.0000\n O O13 1.0 0.745436 0.05888000000000001 0.19941000000000003 1.0000\n O O14 1.0 0.254564 0.9411200000000001 0.80059 1.0000\n O O15 1.0 0.743115 0.203474 0.05362499999999999 1.0000\n O O16 1.0 0.25688500000000003 0.796526 0.9463750000000001 1.0000\n O O17 1.0 0.503759 0.157203 0.100299 1.0000\n O O18 1.0 0.49624099999999993 0.842797 0.899701 1.0000\n O O19 1.0 0.996196 0.25036700000000006 0.333153 1.0000\n O O20 1.0 0.0038039999999999992 0.749633 0.666847 1.0000\n O O21 1.0 0.093651 0.32595 0.178461 1.0000\n O O22 1.0 0.906349 0.67405 0.8215390000000001 1.0000\n O O23 1.0 0.057229000000000016 0.4793549999999999 0.35586300000000004 1.0000\n O O24 1.0 0.9427709999999999 0.520645 0.644137 1.0000\n O O25 1.0 0.291466 0.674791 0.25508400000000003 1.0000\n O O26 1.0 0.708534 0.325209 0.744916 1.0000\n O O27 1.0 0.5182589999999997 0.7629 0.23505500000000001 1.0000\n O O28 1.0 0.481741 0.23710000000000003 0.764945 1.0000\n O O29 1.0 0.432376 0.5573250000000001 0.10964700000000001 1.0000\n O O30 1.0 0.567624 0.442675 0.890353 1.0000\n O O31 1.0 0.265857 0.743927 0.521511 1.0000\n O O32 1.0 0.734143 0.256073 0.478489 1.0000\n O O33 1.0 0.53401 0.703293 0.537341 1.0000\n O O34 1.0 0.46598999999999996 0.296707 0.462659 1.0000\n O O35 1.0 0.40132799999999996 0.581282 0.64602 1.0000\n O O36 1.0 0.598672 0.41871800000000003 0.3539800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4N8O36Bi\n_chemical_formula_sum \"Zr4 N8 O36 Bi1\"\n_cell_length_a 8.21936925\n_cell_length_b 9.38387715\n_cell_length_c 10.37714086\n_cell_angle_alpha 98.65103149\n_cell_angle_beta 103.14163553\n_cell_angle_gamma 85.06322259999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.989742 0.10011 0.14053200000000002 1.0000\n Zr Zr2 1.0 0.010257999999999975 0.8998900000000001 0.859468 1.0000\n Zr Zr3 1.0 0.401017 0.8683590000000001 0.410208 1.0000\n Zr Zr4 1.0 0.598983 0.131641 0.589792 1.0000\n N N1 1.0 0.6546579999999996 0.14024 0.117804 1.0000\n N N2 1.0 0.345342 0.85976 0.8821960000000001 1.0000\n N N3 1.0 0.05083 0.359815 0.29306 1.0000\n N N4 1.0 0.9491699999999998 0.640185 0.70694 1.0000\n N N5 1.0 0.41412 0.656515 0.193376 1.0000\n N N6 1.0 0.58588 0.343485 0.806624 1.0000\n N N7 1.0 0.39891499999999996 0.670305 0.572581 1.0000\n N N8 1.0 0.601085 0.32969500000000007 0.42741900000000005 1.0000\n O O1 1.0 0.16978700000000002 0.24592600000000003 0.8662300000000002 1.0000\n O O2 1.0 0.830213 0.754074 0.13377 1.0000\n O O3 1.0 0.19277200000000005 0.203205 0.6630300000000001 1.0000\n O O4 1.0 0.8072279999999996 0.796795 0.33697 1.0000\n O O5 1.0 0.051321000000000006 0.103884 0.959977 1.0000\n O O6 1.0 0.9486789999999995 0.8961160000000001 0.040023 1.0000\n O O7 1.0 0.13667999999999994 0.961751 0.30239200000000005 1.0000\n O O8 1.0 0.86332 0.03824900000000001 0.697608 1.0000\n O O9 1.0 0.253547 0.011444000000000008 0.247874 1.0000\n O O10 1.0 0.7464529999999997 0.988556 0.752126 1.0000\n O O11 1.0 0.374385 0.040544 0.548785 1.0000\n O O12 1.0 0.6256150000000001 0.959456 0.451215 1.0000\n O O13 1.0 0.745436 0.05888000000000001 0.19941000000000003 1.0000\n O O14 1.0 0.254564 0.9411200000000001 0.80059 1.0000\n O O15 1.0 0.743115 0.203474 0.05362499999999999 1.0000\n O O16 1.0 0.25688500000000003 0.796526 0.9463750000000001 1.0000\n O O17 1.0 0.503759 0.157203 0.100299 1.0000\n O O18 1.0 0.49624099999999993 0.842797 0.899701 1.0000\n O O19 1.0 0.996196 0.25036700000000006 0.333153 1.0000\n O O20 1.0 0.0038039999999999992 0.749633 0.666847 1.0000\n O O21 1.0 0.093651 0.32595 0.178461 1.0000\n O O22 1.0 0.906349 0.67405 0.8215390000000001 1.0000\n O O23 1.0 0.057229000000000016 0.4793549999999999 0.35586300000000004 1.0000\n O O24 1.0 0.9427709999999999 0.520645 0.644137 1.0000\n O O25 1.0 0.291466 0.674791 0.25508400000000003 1.0000\n O O26 1.0 0.708534 0.325209 0.744916 1.0000\n O O27 1.0 0.5182589999999997 0.7629 0.23505500000000001 1.0000\n O O28 1.0 0.481741 0.23710000000000003 0.764945 1.0000\n O O29 1.0 0.432376 0.5573250000000001 0.10964700000000001 1.0000\n O O30 1.0 0.567624 0.442675 0.890353 1.0000\n O O31 1.0 0.265857 0.743927 0.521511 1.0000\n O O32 1.0 0.734143 0.256073 0.478489 1.0000\n O O33 1.0 0.53401 0.703293 0.537341 1.0000\n O O34 1.0 0.46598999999999996 0.296707 0.462659 1.0000\n O O35 1.0 0.40132799999999996 0.581282 0.64602 1.0000\n O O36 1.0 0.598672 0.41871800000000003 0.3539800000000001 1.0000\n Bi Bi1 1.0 0.2363775560000001 0.29250707 0.5705081620000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fc5700d-40cc-4df1-8666-d69247e31f0c", "mp_id": "mp-1203353", "action_prompt": "Insert a C atom in the line between atoms at indices 33 and 30, and the inserted atom must be 1.10 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr20Pb16\n_chemical_formula_sum \"Sr20 Pb16\"\n_cell_length_a 8.615907\n_cell_length_b 9.02643\n_cell_length_c 17.707516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.657438 0.17643999999999993 0.6236050000000001 1.0000\n Sr Sr2 1.0 0.15743800000000005 0.3235599999999999 0.876395 1.0000\n Sr Sr3 1.0 0.342562 0.8235599999999998 0.123605 1.0000\n Sr Sr4 1.0 0.842562 0.67644 0.37639500000000015 1.0000\n Sr Sr5 1.0 0.342562 0.8235599999999998 0.37639500000000015 1.0000\n Sr Sr6 1.0 0.842562 0.67644 0.123605 1.0000\n Sr Sr7 1.0 0.657438 0.17643999999999993 0.876395 1.0000\n Sr Sr8 1.0 0.15743800000000005 0.3235599999999999 0.6236050000000001 1.0000\n Sr Sr9 1.0 0.4955959999999999 0.678332 0.597455 1.0000\n Sr Sr10 1.0 0.9955959999999999 0.8216679999999997 0.902545 1.0000\n Sr Sr11 1.0 0.504404 0.321668 0.09745500000000004 1.0000\n Sr Sr12 1.0 0.004404 0.178332 0.402545 1.0000\n Sr Sr13 1.0 0.504404 0.321668 0.402545 1.0000\n Sr Sr14 1.0 0.004404 0.178332 0.09745500000000004 1.0000\n Sr Sr15 1.0 0.4955959999999999 0.678332 0.902545 1.0000\n Sr Sr16 1.0 0.9955959999999999 0.8216679999999997 0.597455 1.0000\n Sr Sr17 1.0 0.826911 0.504525 0.75 1.0000\n Sr Sr18 1.0 0.326911 0.9954749999999999 0.75 1.0000\n Sr Sr19 1.0 0.173089 0.49547499999999994 0.25 1.0000\n Sr Sr20 1.0 0.673089 0.004525 0.25 1.0000\n Pb Pb1 1.0 0.672278 0.975223 0.46216700000000005 1.0000\n Pb Pb2 1.0 0.172278 0.524777 0.037833000000000006 1.0000\n Pb Pb3 1.0 0.327722 0.024776999999999997 0.9621670000000001 1.0000\n Pb Pb4 1.0 0.827722 0.475223 0.537833 1.0000\n Pb Pb5 1.0 0.327722 0.024776999999999997 0.537833 1.0000\n Pb Pb6 1.0 0.827722 0.475223 0.9621670000000001 1.0000\n Pb Pb7 1.0 0.672278 0.975223 0.037833000000000006 1.0000\n Pb Pb8 1.0 0.172278 0.524777 0.46216700000000005 1.0000\n Pb Pb9 1.0 0.45371900000000004 0.392703 0.75 1.0000\n Pb Pb10 1.0 0.953719 0.107297 0.75 1.0000\n Pb Pb11 1.0 0.546281 0.607297 0.25 1.0000\n Pb Pb12 1.0 0.046281 0.892703 0.25 1.0000\n Pb Pb13 1.0 0.702254 0.863672 0.75 1.0000\n Pb Pb14 1.0 0.202254 0.6363279999999999 0.75 1.0000\n Pb Pb15 1.0 0.297746 0.136328 0.25 1.0000\n Pb Pb16 1.0 0.797746 0.36367199999999983 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr20Pb16C\n_chemical_formula_sum \"Sr20 Pb16 C1\"\n_cell_length_a 8.615907\n_cell_length_b 9.02643\n_cell_length_c 17.707516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.657438 0.17643999999999993 0.6236050000000001 1.0000\n Sr Sr2 1.0 0.15743800000000005 0.3235599999999999 0.876395 1.0000\n Sr Sr3 1.0 0.342562 0.8235599999999998 0.123605 1.0000\n Sr Sr4 1.0 0.842562 0.67644 0.37639500000000015 1.0000\n Sr Sr5 1.0 0.342562 0.8235599999999998 0.37639500000000015 1.0000\n Sr Sr6 1.0 0.842562 0.67644 0.123605 1.0000\n Sr Sr7 1.0 0.657438 0.17643999999999993 0.876395 1.0000\n Sr Sr8 1.0 0.15743800000000005 0.3235599999999999 0.6236050000000001 1.0000\n Sr Sr9 1.0 0.4955959999999999 0.678332 0.597455 1.0000\n Sr Sr10 1.0 0.9955959999999999 0.8216679999999997 0.902545 1.0000\n Sr Sr11 1.0 0.504404 0.321668 0.09745500000000004 1.0000\n Sr Sr12 1.0 0.004404 0.178332 0.402545 1.0000\n Sr Sr13 1.0 0.504404 0.321668 0.402545 1.0000\n Sr Sr14 1.0 0.004404 0.178332 0.09745500000000004 1.0000\n Sr Sr15 1.0 0.4955959999999999 0.678332 0.902545 1.0000\n Sr Sr16 1.0 0.9955959999999999 0.8216679999999997 0.597455 1.0000\n Sr Sr17 1.0 0.826911 0.504525 0.75 1.0000\n Sr Sr18 1.0 0.326911 0.9954749999999999 0.75 1.0000\n Sr Sr19 1.0 0.173089 0.49547499999999994 0.25 1.0000\n Sr Sr20 1.0 0.673089 0.004525 0.25 1.0000\n Pb Pb1 1.0 0.672278 0.975223 0.46216700000000005 1.0000\n Pb Pb2 1.0 0.172278 0.524777 0.037833000000000006 1.0000\n Pb Pb3 1.0 0.327722 0.024776999999999997 0.9621670000000001 1.0000\n Pb Pb4 1.0 0.827722 0.475223 0.537833 1.0000\n Pb Pb5 1.0 0.327722 0.024776999999999997 0.537833 1.0000\n Pb Pb6 1.0 0.827722 0.475223 0.9621670000000001 1.0000\n Pb Pb7 1.0 0.672278 0.975223 0.037833000000000006 1.0000\n Pb Pb8 1.0 0.172278 0.524777 0.46216700000000005 1.0000\n Pb Pb9 1.0 0.45371900000000004 0.392703 0.75 1.0000\n Pb Pb10 1.0 0.953719 0.107297 0.75 1.0000\n Pb Pb11 1.0 0.546281 0.607297 0.25 1.0000\n Pb Pb12 1.0 0.046281 0.892703 0.25 1.0000\n Pb Pb13 1.0 0.702254 0.863672 0.75 1.0000\n Pb Pb14 1.0 0.202254 0.6363279999999999 0.75 1.0000\n Pb Pb15 1.0 0.297746 0.136328 0.25 1.0000\n Pb Pb16 1.0 0.797746 0.36367199999999983 0.25 1.0000\n C C1 1.0 0.24284918600000002 0.6329023419999998 0.6910000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ff3e4cd-1086-41d2-938e-9102f59ab68e", "mp_id": "mp-1204185", "action_prompt": "Insert a Tm atom in the line between atoms at indices 7 and 10, and the inserted atom must be 1.96 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag12Te8W6O40\n_chemical_formula_sum \"Ag12 Te8 W6 O40\"\n_cell_length_a 15.52412535\n_cell_length_b 15.52412535\n_cell_length_c 9.71240627\n_cell_angle_alpha 88.40717391\n_cell_angle_beta 88.40717391\n_cell_angle_gamma 25.386584279999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.6356579999999997 0.4246990000000001 0.592967 1.0000\n Ag Ag2 1.0 0.5753010000000004 0.36434200000000005 0.9070329999999999 1.0000\n Ag Ag3 1.0 0.364342 0.575301 0.407033 1.0000\n Ag Ag4 1.0 0.42469900000000005 0.6356580000000002 0.092967 1.0000\n Ag Ag5 1.0 0.24637199999999987 0.5406570000000002 0.70505 1.0000\n Ag Ag6 1.0 0.4593430000000001 0.753628 0.79495 1.0000\n Ag Ag7 1.0 0.7536280000000002 0.459343 0.29495 1.0000\n Ag Ag8 1.0 0.540657 0.2463720000000001 0.205051 1.0000\n Ag Ag9 1.0 0.487344 0.145165 0.491298 1.0000\n Ag Ag10 1.0 0.854835 0.512656 0.008702 1.0000\n Ag Ag11 1.0 0.5126559999999997 0.8548350000000002 0.508702 1.0000\n Ag Ag12 1.0 0.14516500000000007 0.487344 0.991298 1.0000\n Te Te1 1.0 0.06285599999999981 0.7780480000000001 0.037972 1.0000\n Te Te2 1.0 0.22195199999999965 0.9371440000000003 0.462028 1.0000\n Te Te3 1.0 0.9371439999999998 0.2219520000000001 0.962028 1.0000\n Te Te4 1.0 0.7780480000000002 0.062856 0.537972 1.0000\n Te Te5 1.0 0.9029640000000001 0.638545 0.644208 1.0000\n Te Te6 1.0 0.3614549999999998 0.09703600000000004 0.855792 1.0000\n Te Te7 1.0 0.09703599999999996 0.3614550000000001 0.355792 1.0000\n Te Te8 1.0 0.6385449999999998 0.9029640000000002 0.144208 1.0000\n W W1 1.0 0.06288199999999983 0.9371180000000001 0.75 1.0000\n W W2 1.0 0.9371180000000001 0.06288200000000001 0.25 1.0000\n W W3 1.0 0.021942000000000066 0.64646 0.346292 1.0000\n W W4 1.0 0.35353999999999997 0.9780580000000001 0.153708 1.0000\n W W5 1.0 0.978058 0.3535400000000001 0.653708 1.0000\n W W6 1.0 0.6464600000000004 0.021942000000000007 0.846292 1.0000\n O O1 1.0 0.8586330000000001 0.6851340000000001 0.44705999999999996 1.0000\n O O2 1.0 0.31486600000000015 0.141367 0.05294000000000001 1.0000\n O O3 1.0 0.14136699999999985 0.3148660000000001 0.55294 1.0000\n O O4 1.0 0.6851339999999998 0.8586330000000002 0.94706 1.0000\n O O5 1.0 0.16427899999999987 0.7780040000000003 0.149124 1.0000\n O O6 1.0 0.22199599999999997 0.835721 0.350876 1.0000\n O O7 1.0 0.8357209999999999 0.22199600000000005 0.850876 1.0000\n O O8 1.0 0.7780040000000004 0.16427900000000004 0.649124 1.0000\n O O9 1.0 0.7664849999999999 0.6520490000000001 0.661184 1.0000\n O O10 1.0 0.3479510000000001 0.23351500000000006 0.838816 1.0000\n O O11 1.0 0.23351500000000003 0.347951 0.338816 1.0000\n O O12 1.0 0.6520489999999999 0.766485 0.161184 1.0000\n O O13 1.0 0.9592590000000004 0.9474770000000001 0.88993 1.0000\n O O14 1.0 0.05252300000000001 0.040741 0.61007 1.0000\n O O15 1.0 0.040741000000000006 0.052523 0.11006999999999999 1.0000\n O O16 1.0 0.9474769999999998 0.9592590000000002 0.38993 1.0000\n O O17 1.0 0.30352300000000026 0.530521 0.9506300000000001 1.0000\n O O18 1.0 0.46947899999999987 0.6964770000000001 0.54937 1.0000\n O O19 1.0 0.696477 0.469479 0.04937 1.0000\n O O20 1.0 0.5305209999999999 0.3035230000000001 0.45063 1.0000\n O O21 1.0 0.6594279999999998 0.9242590000000003 0.676612 1.0000\n O O22 1.0 0.07574099999999998 0.340572 0.823388 1.0000\n O O23 1.0 0.34057199999999993 0.07574100000000006 0.323388 1.0000\n O O24 1.0 0.924259 0.659428 0.176612 1.0000\n O O25 1.0 0.7848540000000002 0.919795 0.341071 1.0000\n O O26 1.0 0.08020499999999997 0.215146 0.158929 1.0000\n O O27 1.0 0.215146 0.08020500000000003 0.658929 1.0000\n O O28 1.0 0.9197949999999999 0.784854 0.841071 1.0000\n O O29 1.0 0.1945379999999998 0.7383230000000002 0.652077 1.0000\n O O30 1.0 0.261677 0.805462 0.847923 1.0000\n O O31 1.0 0.805462 0.26167700000000005 0.347923 1.0000\n O O32 1.0 0.7383230000000003 0.19453800000000004 0.152077 1.0000\n O O33 1.0 0.10902299999999993 0.5900460000000001 0.519583 1.0000\n O O34 1.0 0.40995399999999965 0.8909770000000004 0.980417 1.0000\n O O35 1.0 0.8909769999999999 0.40995400000000004 0.480417 1.0000\n O O36 1.0 0.5900460000000003 0.109023 0.019583 1.0000\n O O37 1.0 0.18345399999999998 0.5653990000000001 0.231282 1.0000\n O O38 1.0 0.43460100000000007 0.816546 0.268718 1.0000\n O O39 1.0 0.8165460000000001 0.434601 0.768718 1.0000\n O O40 1.0 0.5653989999999999 0.183454 0.731282 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag12Te8W6O40Tm\n_chemical_formula_sum \"Ag12 Te8 W6 O40 Tm1\"\n_cell_length_a 15.52412535\n_cell_length_b 15.52412535\n_cell_length_c 9.71240627\n_cell_angle_alpha 88.40717391\n_cell_angle_beta 88.40717391\n_cell_angle_gamma 25.386584279999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.6356579999999997 0.4246990000000001 0.592967 1.0000\n Ag Ag2 1.0 0.5753010000000004 0.36434200000000005 0.9070329999999999 1.0000\n Ag Ag3 1.0 0.364342 0.575301 0.407033 1.0000\n Ag Ag4 1.0 0.42469900000000005 0.6356580000000002 0.092967 1.0000\n Ag Ag5 1.0 0.24637199999999987 0.5406570000000002 0.70505 1.0000\n Ag Ag6 1.0 0.4593430000000001 0.753628 0.79495 1.0000\n Ag Ag7 1.0 0.7536280000000002 0.459343 0.29495 1.0000\n Ag Ag8 1.0 0.540657 0.2463720000000001 0.205051 1.0000\n Ag Ag9 1.0 0.487344 0.145165 0.491298 1.0000\n Ag Ag10 1.0 0.854835 0.512656 0.008702 1.0000\n Ag Ag11 1.0 0.5126559999999997 0.8548350000000002 0.508702 1.0000\n Ag Ag12 1.0 0.14516500000000007 0.487344 0.991298 1.0000\n Te Te1 1.0 0.06285599999999981 0.7780480000000001 0.037972 1.0000\n Te Te2 1.0 0.22195199999999965 0.9371440000000003 0.462028 1.0000\n Te Te3 1.0 0.9371439999999998 0.2219520000000001 0.962028 1.0000\n Te Te4 1.0 0.7780480000000002 0.062856 0.537972 1.0000\n Te Te5 1.0 0.9029640000000001 0.638545 0.644208 1.0000\n Te Te6 1.0 0.3614549999999998 0.09703600000000004 0.855792 1.0000\n Te Te7 1.0 0.09703599999999996 0.3614550000000001 0.355792 1.0000\n Te Te8 1.0 0.6385449999999998 0.9029640000000002 0.144208 1.0000\n W W1 1.0 0.06288199999999983 0.9371180000000001 0.75 1.0000\n W W2 1.0 0.9371180000000001 0.06288200000000001 0.25 1.0000\n W W3 1.0 0.021942000000000066 0.64646 0.346292 1.0000\n W W4 1.0 0.35353999999999997 0.9780580000000001 0.153708 1.0000\n W W5 1.0 0.978058 0.3535400000000001 0.653708 1.0000\n W W6 1.0 0.6464600000000004 0.021942000000000007 0.846292 1.0000\n O O1 1.0 0.8586330000000001 0.6851340000000001 0.44705999999999996 1.0000\n O O2 1.0 0.31486600000000015 0.141367 0.05294000000000001 1.0000\n O O3 1.0 0.14136699999999985 0.3148660000000001 0.55294 1.0000\n O O4 1.0 0.6851339999999998 0.8586330000000002 0.94706 1.0000\n O O5 1.0 0.16427899999999987 0.7780040000000003 0.149124 1.0000\n O O6 1.0 0.22199599999999997 0.835721 0.350876 1.0000\n O O7 1.0 0.8357209999999999 0.22199600000000005 0.850876 1.0000\n O O8 1.0 0.7780040000000004 0.16427900000000004 0.649124 1.0000\n O O9 1.0 0.7664849999999999 0.6520490000000001 0.661184 1.0000\n O O10 1.0 0.3479510000000001 0.23351500000000006 0.838816 1.0000\n O O11 1.0 0.23351500000000003 0.347951 0.338816 1.0000\n O O12 1.0 0.6520489999999999 0.766485 0.161184 1.0000\n O O13 1.0 0.9592590000000004 0.9474770000000001 0.88993 1.0000\n O O14 1.0 0.05252300000000001 0.040741 0.61007 1.0000\n O O15 1.0 0.040741000000000006 0.052523 0.11006999999999999 1.0000\n O O16 1.0 0.9474769999999998 0.9592590000000002 0.38993 1.0000\n O O17 1.0 0.30352300000000026 0.530521 0.9506300000000001 1.0000\n O O18 1.0 0.46947899999999987 0.6964770000000001 0.54937 1.0000\n O O19 1.0 0.696477 0.469479 0.04937 1.0000\n O O20 1.0 0.5305209999999999 0.3035230000000001 0.45063 1.0000\n O O21 1.0 0.6594279999999998 0.9242590000000003 0.676612 1.0000\n O O22 1.0 0.07574099999999998 0.340572 0.823388 1.0000\n O O23 1.0 0.34057199999999993 0.07574100000000006 0.323388 1.0000\n O O24 1.0 0.924259 0.659428 0.176612 1.0000\n O O25 1.0 0.7848540000000002 0.919795 0.341071 1.0000\n O O26 1.0 0.08020499999999997 0.215146 0.158929 1.0000\n O O27 1.0 0.215146 0.08020500000000003 0.658929 1.0000\n O O28 1.0 0.9197949999999999 0.784854 0.841071 1.0000\n O O29 1.0 0.1945379999999998 0.7383230000000002 0.652077 1.0000\n O O30 1.0 0.261677 0.805462 0.847923 1.0000\n O O31 1.0 0.805462 0.26167700000000005 0.347923 1.0000\n O O32 1.0 0.7383230000000003 0.19453800000000004 0.152077 1.0000\n O O33 1.0 0.10902299999999993 0.5900460000000001 0.519583 1.0000\n O O34 1.0 0.40995399999999965 0.8909770000000004 0.980417 1.0000\n O O35 1.0 0.8909769999999999 0.40995400000000004 0.480417 1.0000\n O O36 1.0 0.5900460000000003 0.109023 0.019583 1.0000\n O O37 1.0 0.18345399999999998 0.5653990000000001 0.231282 1.0000\n O O38 1.0 0.43460100000000007 0.816546 0.268718 1.0000\n O O39 1.0 0.8165460000000001 0.434601 0.768718 1.0000\n O O40 1.0 0.5653989999999999 0.183454 0.731282 1.0000\n Tm Tm1 1.0 0.534944796 0.3704984520000001 0.26699580399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "967af0ba-29d0-42a8-a124-4958d69a370f", "mp_id": "mp-1235162", "action_prompt": "Insert a Au atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.41 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2LiMn2O6\n_chemical_formula_sum \"Ba2 Li1 Mn2 O6\"\n_cell_length_a 6.24510184\n_cell_length_b 5.64433747\n_cell_length_c 5.25809243\n_cell_angle_alpha 90.14061303000001\n_cell_angle_beta 74.55834042\n_cell_angle_gamma 116.96833983000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.613468 0.306703 0.19225299999999998 1.0000\n Ba Ba2 1.0 0.386621 0.6933680000000001 0.807809 1.0000\n Li Li1 1.0 4.799999999997474e-05 0.49999699999999997 0.500023 1.0000\n Mn Mn1 1.0 0.999863 0.999918 0.5000119999999999 1.0000\n Mn Mn2 1.0 0.999771 0.9999680000000001 0.000123 1.0000\n O O1 1.0 0.8463609999999999 0.687251 0.76731 1.0000\n O O2 1.0 0.1539849999999999 0.839712 0.23393899999999998 1.0000\n O O3 1.0 0.726979 0.8629799999999999 0.324828 1.0000\n O O4 1.0 0.27311 0.13707699999999995 0.675071 1.0000\n O O5 1.0 0.153712 0.312751 0.232632 1.0000\n O O6 1.0 0.846081 0.16027300000000003 0.7659989999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2LiMn2O6Au\n_chemical_formula_sum \"Ba2 Li1 Mn2 O6 Au1\"\n_cell_length_a 6.24510184\n_cell_length_b 5.64433747\n_cell_length_c 5.25809243\n_cell_angle_alpha 90.14061303000001\n_cell_angle_beta 74.55834042\n_cell_angle_gamma 116.96833983000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.613468 0.306703 0.19225299999999998 1.0000\n Ba Ba2 1.0 0.386621 0.6933680000000001 0.807809 1.0000\n Li Li1 1.0 4.799999999997474e-05 0.49999699999999997 0.500023 1.0000\n Mn Mn1 1.0 0.999863 0.999918 0.5000119999999999 1.0000\n Mn Mn2 1.0 0.999771 0.9999680000000001 0.000123 1.0000\n O O1 1.0 0.8463609999999999 0.687251 0.76731 1.0000\n O O2 1.0 0.1539849999999999 0.839712 0.23393899999999998 1.0000\n O O3 1.0 0.726979 0.8629799999999999 0.324828 1.0000\n O O4 1.0 0.27311 0.13707699999999995 0.675071 1.0000\n O O5 1.0 0.153712 0.312751 0.232632 1.0000\n O O6 1.0 0.846081 0.16027300000000003 0.7659989999999999 1.0000\n Au Au1 1.0 0.304667524 0.652373348 0.742558368 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89639eef-f58d-4046-8635-6b19828e0a8c", "mp_id": "mp-1197546", "action_prompt": "Insert a Rn atom in the line between atoms at indices 17 and 22, and the inserted atom must be 0.91 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Cu4As4O20\n_chemical_formula_sum \"Ca4 Cu4 As4 O20\"\n_cell_length_a 5.693418\n_cell_length_b 7.548846\n_cell_length_c 9.686539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.481618 0.667365 0.326491 1.0000\n Ca Ca2 1.0 0.018382 0.3326349999999999 0.826491 1.0000\n Ca Ca3 1.0 0.518382 0.167365 0.173509 1.0000\n Ca Ca4 1.0 0.981618 0.832635 0.673509 1.0000\n Cu Cu1 1.0 0.749354 0.7484639999999997 0.998466 1.0000\n Cu Cu2 1.0 0.750646 0.251536 0.498466 1.0000\n Cu Cu3 1.0 0.250646 0.24846399999999993 0.501534 1.0000\n Cu Cu4 1.0 0.249354 0.7515359999999996 0.001534 1.0000\n As As1 1.0 0.9800260000000001 0.407462 0.1694 1.0000\n As As2 1.0 0.519974 0.592538 0.6694 1.0000\n As As3 1.0 0.019974 0.907462 0.3306 1.0000\n As As4 1.0 0.480026 0.09253799999999995 0.8306000000000001 1.0000\n O O1 1.0 0.000655 0.589775 0.045994 1.0000\n O O2 1.0 0.49934500000000004 0.410225 0.545994 1.0000\n O O3 1.0 0.999345 0.089775 0.454006 1.0000\n O O4 1.0 0.500655 0.9102249999999996 0.954006 1.0000\n O O5 1.0 0.908581 0.2387789999999999 0.061153 1.0000\n O O6 1.0 0.591419 0.7612209999999999 0.561153 1.0000\n O O7 1.0 0.091419 0.738779 0.43884699999999993 1.0000\n O O8 1.0 0.408581 0.261221 0.9388470000000001 1.0000\n O O9 1.0 0.24578 0.3963309999999998 0.24854399999999996 1.0000\n O O10 1.0 0.25422 0.6036689999999997 0.748544 1.0000\n O O11 1.0 0.75422 0.8963309999999997 0.251456 1.0000\n O O12 1.0 0.74578 0.103669 0.751456 1.0000\n O O13 1.0 0.7492220000000002 0.431787 0.279347 1.0000\n O O14 1.0 0.750778 0.568213 0.779347 1.0000\n O O15 1.0 0.250778 0.931787 0.220653 1.0000\n O O16 1.0 0.249222 0.068213 0.720653 1.0000\n O O17 1.0 0.49913199999999996 0.633298 0.077186 1.0000\n O O18 1.0 0.0008679999999999998 0.366702 0.577186 1.0000\n O O19 1.0 0.500868 0.13329799999999994 0.4228140000000001 1.0000\n O O20 1.0 0.999132 0.8667019999999998 0.922814 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu4As4O20Rn\n_chemical_formula_sum \"Ca4 Cu4 As4 O20 Rn1\"\n_cell_length_a 5.693418\n_cell_length_b 7.548846\n_cell_length_c 9.686539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.481618 0.667365 0.326491 1.0000\n Ca Ca2 1.0 0.018382 0.3326349999999999 0.826491 1.0000\n Ca Ca3 1.0 0.518382 0.167365 0.173509 1.0000\n Ca Ca4 1.0 0.981618 0.832635 0.673509 1.0000\n Cu Cu1 1.0 0.749354 0.7484639999999997 0.998466 1.0000\n Cu Cu2 1.0 0.750646 0.251536 0.498466 1.0000\n Cu Cu3 1.0 0.250646 0.24846399999999993 0.501534 1.0000\n Cu Cu4 1.0 0.249354 0.7515359999999996 0.001534 1.0000\n As As1 1.0 0.9800260000000001 0.407462 0.1694 1.0000\n As As2 1.0 0.519974 0.592538 0.6694 1.0000\n As As3 1.0 0.019974 0.907462 0.3306 1.0000\n As As4 1.0 0.480026 0.09253799999999995 0.8306000000000001 1.0000\n O O1 1.0 0.000655 0.589775 0.045994 1.0000\n O O2 1.0 0.49934500000000004 0.410225 0.545994 1.0000\n O O3 1.0 0.999345 0.089775 0.454006 1.0000\n O O4 1.0 0.500655 0.9102249999999996 0.954006 1.0000\n O O5 1.0 0.908581 0.2387789999999999 0.061153 1.0000\n O O6 1.0 0.591419 0.7612209999999999 0.561153 1.0000\n O O7 1.0 0.091419 0.738779 0.43884699999999993 1.0000\n O O8 1.0 0.408581 0.261221 0.9388470000000001 1.0000\n O O9 1.0 0.24578 0.3963309999999998 0.24854399999999996 1.0000\n O O10 1.0 0.25422 0.6036689999999997 0.748544 1.0000\n O O11 1.0 0.75422 0.8963309999999997 0.251456 1.0000\n O O12 1.0 0.74578 0.103669 0.751456 1.0000\n O O13 1.0 0.7492220000000002 0.431787 0.279347 1.0000\n O O14 1.0 0.750778 0.568213 0.779347 1.0000\n O O15 1.0 0.250778 0.931787 0.220653 1.0000\n O O16 1.0 0.249222 0.068213 0.720653 1.0000\n O O17 1.0 0.49913199999999996 0.633298 0.077186 1.0000\n O O18 1.0 0.0008679999999999998 0.366702 0.577186 1.0000\n O O19 1.0 0.500868 0.13329799999999994 0.4228140000000001 1.0000\n O O20 1.0 0.999132 0.8667019999999998 0.922814 1.0000\n Rn Rn1 1.0 0.636514877 0.7986464699999999 0.4753669310000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a415c143-e013-4c53-87b7-ec03d90be471", "mp_id": "mp-886625", "action_prompt": "Insert a No atom in the line between atoms at indices 19 and 18, and the inserted atom must be 0.60 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ni5O10\n_chemical_formula_sum \"Li5 Ni5 O10\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.38666099999999987 0.09303699999999995 0.4091949999999999 1.0000\n Li Li2 1.0 0.8239019999999999 0.717165 0.782665 1.0000\n Li Li3 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n Li Li4 1.0 0.17609799999999998 0.282835 0.217335 1.0000\n Li Li5 1.0 0.6133389999999996 0.9069629999999995 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.707314 0.303095 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.9018789999999999 0.09812499999999989 0.898535 1.0000\n Ni Ni4 1.0 0.09812099999999999 0.9018749999999999 0.101465 1.0000\n Ni Ni5 1.0 0.292686 0.696905 0.30361 1.0000\n O O1 1.0 0.33445599999999986 0.3833179999999998 0.8619889999999998 1.0000\n O O2 1.0 0.4296459999999999 0.818116 0.9486579999999999 1.0000\n O O3 1.0 0.050684999999999994 0.22552899999999995 0.539837 1.0000\n O O4 1.0 0.765724 0.015172 0.230369 1.0000\n O O5 1.0 0.11581400000000001 0.559671 0.663476 1.0000\n O O6 1.0 0.8841859999999998 0.4403289999999999 0.336524 1.0000\n O O7 1.0 0.23427599999999996 0.9848279999999998 0.769631 1.0000\n O O8 1.0 0.9493149999999998 0.7744709999999997 0.4601629999999998 1.0000\n O O9 1.0 0.570354 0.181884 0.051342 1.0000\n O O10 1.0 0.665544 0.6166819999999998 0.138011 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ni5O10No\n_chemical_formula_sum \"Li5 Ni5 O10 No1\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.38666099999999987 0.09303699999999995 0.4091949999999999 1.0000\n Li Li2 1.0 0.8239019999999999 0.717165 0.782665 1.0000\n Li Li3 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n Li Li4 1.0 0.17609799999999998 0.282835 0.217335 1.0000\n Li Li5 1.0 0.6133389999999996 0.9069629999999995 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.707314 0.303095 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.9018789999999999 0.09812499999999989 0.898535 1.0000\n Ni Ni4 1.0 0.09812099999999999 0.9018749999999999 0.101465 1.0000\n Ni Ni5 1.0 0.292686 0.696905 0.30361 1.0000\n O O1 1.0 0.33445599999999986 0.3833179999999998 0.8619889999999998 1.0000\n O O2 1.0 0.4296459999999999 0.818116 0.9486579999999999 1.0000\n O O3 1.0 0.050684999999999994 0.22552899999999995 0.539837 1.0000\n O O4 1.0 0.765724 0.015172 0.230369 1.0000\n O O5 1.0 0.11581400000000001 0.559671 0.663476 1.0000\n O O6 1.0 0.8841859999999998 0.4403289999999999 0.336524 1.0000\n O O7 1.0 0.23427599999999996 0.9848279999999998 0.769631 1.0000\n O O8 1.0 0.9493149999999998 0.7744709999999997 0.4601629999999998 1.0000\n O O9 1.0 0.570354 0.181884 0.051342 1.0000\n O O10 1.0 0.665544 0.6166819999999998 0.138011 1.0000\n No No1 1.0 0.63746295 0.4884165899999998 0.11244364499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f17e59b9-6db4-451c-85c5-ae25a8ce2733", "mp_id": "mp-672679", "action_prompt": "Insert a Ag atom in the line between atoms at indices 7 and 20, and the inserted atom must be 7.85 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16In4Ir4\n_chemical_formula_sum \"Y16 In4 Ir4\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16In4Ir4Ag\n_chemical_formula_sum \"Y16 In4 Ir4 Ag1\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n Ag Ag1 1.0 0.30099605121999995 0.44715243135 0.7168521292900001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "551e644d-73f5-4567-8895-b3199d382637", "mp_id": "mp-1209251", "action_prompt": "Insert a Am atom in the line between atoms at indices 6 and 11, and the inserted atom must be 2.34 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbAlSe2O8\n_chemical_formula_sum \"Rb1 Al1 Se2 O8\"\n_cell_length_a 5.09350549\n_cell_length_b 5.09350549\n_cell_length_c 8.914435\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999336\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.666667 0.333333 0.802105 1.0000\n Se Se2 1.0 0.333333 0.666667 0.197895 1.0000\n O O1 1.0 0.9250499999999999 0.24459999999999998 0.860825 1.0000\n O O2 1.0 0.319549 0.07494999999999999 0.860825 1.0000\n O O3 1.0 0.680451 0.7554 0.139175 1.0000\n O O4 1.0 0.7554 0.680451 0.860825 1.0000\n O O5 1.0 0.2446 0.92505 0.139175 1.0000\n O O6 1.0 0.07495 0.319549 0.139175 1.0000\n O O7 1.0 0.666667 0.333333 0.617477 1.0000\n O O8 1.0 0.333333 0.666667 0.382523 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbAlSe2O8Am\n_chemical_formula_sum \"Rb1 Al1 Se2 O8 Am1\"\n_cell_length_a 5.09350549\n_cell_length_b 5.09350549\n_cell_length_c 8.914435\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999336\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.666667 0.333333 0.802105 1.0000\n Se Se2 1.0 0.333333 0.666667 0.197895 1.0000\n O O1 1.0 0.9250499999999999 0.24459999999999998 0.860825 1.0000\n O O2 1.0 0.319549 0.07494999999999999 0.860825 1.0000\n O O3 1.0 0.680451 0.7554 0.139175 1.0000\n O O4 1.0 0.7554 0.680451 0.860825 1.0000\n O O5 1.0 0.2446 0.92505 0.139175 1.0000\n O O6 1.0 0.07495 0.319549 0.139175 1.0000\n O O7 1.0 0.666667 0.333333 0.617477 1.0000\n O O8 1.0 0.333333 0.666667 0.382523 1.0000\n Am Am1 1.0 0.378805458 0.678291023 0.35064441199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ea226c9-605b-4906-8f94-66bc3fba13e7", "mp_id": "mp-14794", "action_prompt": "Insert a Xe atom in the line between atoms at indices 20 and 19, and the inserted atom must be 4.54 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Co2S8\n_chemical_formula_sum \"K12 Co2 S8\"\n_cell_length_a 9.80833811\n_cell_length_b 9.80833811\n_cell_length_c 7.717331\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000071999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.529345 0.058689000000000005 0.366407 1.0000\n K K2 1.0 0.470655 0.529345 0.8664070000000004 1.0000\n K K3 1.0 0.9413110000000001 0.470655 0.366407 1.0000\n K K4 1.0 0.529345 0.470655 0.366407 1.0000\n K K5 1.0 0.14661800000000003 0.853382 0.5424350000000003 1.0000\n K K6 1.0 0.293235 0.14661800000000003 0.042435 1.0000\n K K7 1.0 0.05868900000000001 0.529345 0.8664070000000004 1.0000\n K K8 1.0 0.853382 0.706765 0.042435 1.0000\n K K9 1.0 0.853382 0.14661800000000003 0.042435 1.0000\n K K10 1.0 0.7067650000000001 0.853382 0.5424350000000003 1.0000\n K K11 1.0 0.146618 0.293235 0.5424350000000003 1.0000\n K K12 1.0 0.470655 0.941311 0.8664070000000004 1.0000\n Co Co1 1.0 0.666667 0.333333 0.752694 1.0000\n Co Co2 1.0 0.33333300000000005 0.666667 0.252694 1.0000\n S S1 1.0 0.7996160000000002 0.2003840000000001 0.65611 1.0000\n S S2 1.0 0.599233 0.799616 0.15611 1.0000\n S S3 1.0 0.20038400000000003 0.400767 0.15611 1.0000\n S S4 1.0 0.7996160000000002 0.599233 0.65611 1.0000\n S S5 1.0 0.40076700000000004 0.2003840000000001 0.65611 1.0000\n S S6 1.0 0.20038400000000003 0.799616 0.15611 1.0000\n S S7 1.0 0.666667 0.333333 0.05955 1.0000\n S S8 1.0 0.33333300000000005 0.666667 0.55955 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Co2S8Xe\n_chemical_formula_sum \"K12 Co2 S8 Xe1\"\n_cell_length_a 9.80833811\n_cell_length_b 9.80833811\n_cell_length_c 7.717331\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000071999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.529345 0.058689000000000005 0.366407 1.0000\n K K2 1.0 0.470655 0.529345 0.8664070000000004 1.0000\n K K3 1.0 0.9413110000000001 0.470655 0.366407 1.0000\n K K4 1.0 0.529345 0.470655 0.366407 1.0000\n K K5 1.0 0.14661800000000003 0.853382 0.5424350000000003 1.0000\n K K6 1.0 0.293235 0.14661800000000003 0.042435 1.0000\n K K7 1.0 0.05868900000000001 0.529345 0.8664070000000004 1.0000\n K K8 1.0 0.853382 0.706765 0.042435 1.0000\n K K9 1.0 0.853382 0.14661800000000003 0.042435 1.0000\n K K10 1.0 0.7067650000000001 0.853382 0.5424350000000003 1.0000\n K K11 1.0 0.146618 0.293235 0.5424350000000003 1.0000\n K K12 1.0 0.470655 0.941311 0.8664070000000004 1.0000\n Co Co1 1.0 0.666667 0.333333 0.752694 1.0000\n Co Co2 1.0 0.33333300000000005 0.666667 0.252694 1.0000\n S S1 1.0 0.7996160000000002 0.2003840000000001 0.65611 1.0000\n S S2 1.0 0.599233 0.799616 0.15611 1.0000\n S S3 1.0 0.20038400000000003 0.400767 0.15611 1.0000\n S S4 1.0 0.7996160000000002 0.599233 0.65611 1.0000\n S S5 1.0 0.40076700000000004 0.2003840000000001 0.65611 1.0000\n S S6 1.0 0.20038400000000003 0.799616 0.15611 1.0000\n S S7 1.0 0.666667 0.333333 0.05955 1.0000\n S S8 1.0 0.33333300000000005 0.666667 0.55955 1.0000\n Xe Xe1 1.0 0.40041940700000006 0.599580593 0.11468576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f36d151-f52f-4590-82a3-0717bda8390e", "mp_id": "mp-1245942", "action_prompt": "Insert a Nb atom in the line between atoms at indices 8 and 7, and the inserted atom must be 1.75 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Pb2N4\n_chemical_formula_sum \"Mn4 Pb2 N4\"\n_cell_length_a 6.18375855\n_cell_length_b 6.19351817\n_cell_length_c 8.73133051\n_cell_angle_alpha 89.99999556\n_cell_angle_beta 45.09050543000001\n_cell_angle_gamma 59.94776901\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7169779999999999 0.49999999999999994 0.641511 1.0000\n Mn Mn2 1.0 0.2830220000000001 0.49999999999999994 0.358489 1.0000\n Mn Mn3 1.0 0.28302200000000033 0.21697799999999978 0.8584889999999998 1.0000\n Mn Mn4 1.0 0.7169779999999999 0.783022 0.14151099999999997 1.0000\n Pb Pb1 1.0 0.0 0.0 0.25 1.0000\n Pb Pb2 1.0 1.4363083754298996e-16 0.0 0.7499999999999999 1.0000\n N N1 1.0 0.693445 0.49999999999999994 0.153277 1.0000\n N N2 1.0 0.3065550000000001 0.49999999999999994 0.8467229999999999 1.0000\n N N3 1.0 0.30655499999999997 0.19344499999999998 0.346723 1.0000\n N N4 1.0 0.6934449999999999 0.8065550000000002 0.653277 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Pb2N4Nb\n_chemical_formula_sum \"Mn4 Pb2 N4 Nb1\"\n_cell_length_a 6.18375855\n_cell_length_b 6.19351817\n_cell_length_c 8.73133051\n_cell_angle_alpha 89.99999556\n_cell_angle_beta 45.09050543000001\n_cell_angle_gamma 59.94776901\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7169779999999999 0.49999999999999994 0.641511 1.0000\n Mn Mn2 1.0 0.2830220000000001 0.49999999999999994 0.358489 1.0000\n Mn Mn3 1.0 0.28302200000000033 0.21697799999999978 0.8584889999999998 1.0000\n Mn Mn4 1.0 0.7169779999999999 0.783022 0.14151099999999997 1.0000\n Pb Pb1 1.0 0.0 0.0 0.25 1.0000\n Pb Pb2 1.0 1.4363083754298996e-16 0.0 0.7499999999999999 1.0000\n N N1 1.0 0.693445 0.49999999999999994 0.153277 1.0000\n N N2 1.0 0.3065550000000001 0.49999999999999994 0.8467229999999999 1.0000\n N N3 1.0 0.30655499999999997 0.19344499999999998 0.346723 1.0000\n N N4 1.0 0.6934449999999999 0.8065550000000002 0.653277 1.0000\n Nb Nb1 1.0 0.3065550000000001 0.3059506849999999 0.5302229999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5e9e693-d44f-4e87-a8c1-d4b51bb18980", "mp_id": "mp-1213955", "action_prompt": "Insert a Cu atom in the line between atoms at indices 26 and 1, and the inserted atom must be 8.82 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4N4O20\n_chemical_formula_sum \"Cd4 N4 O20\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4N4O20Cu\n_chemical_formula_sum \"Cd4 N4 O20 Cu1\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n Cu Cu1 1.0 0.617791094 0.426453182 0.38238643 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f08bd052-0a63-4e50-93a6-dd177fc1c390", "mp_id": "mp-29778", "action_prompt": "Insert a Fr atom in the line between atoms at indices 21 and 2, and the inserted atom must be 2.72 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8Ge14\n_chemical_formula_sum \"Nd8 Ge14\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8Ge14Fr\n_chemical_formula_sum \"Nd8 Ge14 Fr1\"\n_cell_length_a 6.03140039\n_cell_length_b 7.60319809\n_cell_length_c 12.06374994\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.36803510000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.51292772 0.0 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.48707228000000014 0.0 0.0 1.0000\n Nd Nd3 1.0 0.9968195000000002 0.99364099 0.25 1.0000\n Nd Nd4 1.0 0.0031805 0.00635901 0.75 1.0000\n Nd Nd5 1.0 0.51010894 0.48978131 0.61913317 1.0000\n Nd Nd6 1.0 0.020328629999999966 0.51021869 0.38086682999999993 1.0000\n Nd Nd7 1.0 0.48989106000000004 0.51021869 0.11913317 1.0000\n Nd Nd8 1.0 0.9796713700000002 0.48978131 0.88086683 1.0000\n Ge Ge1 1.0 0.43511852 0.87023704 0.25 1.0000\n Ge Ge2 1.0 0.56488148 0.12976296 0.75 1.0000\n Ge Ge3 1.0 0.5229702 0.69988113 0.83748044 1.0000\n Ge Ge4 1.0 0.82308806 0.30011887 0.16251956 1.0000\n Ge Ge5 1.0 0.4770298 0.30011887 0.33748044 1.0000\n Ge Ge6 1.0 0.17691094 0.69988113 0.66251956 1.0000\n Ge Ge7 1.0 0.42323962 0.34291114 0.87151546 1.0000\n Ge Ge8 1.0 0.08032747 0.65708886 0.12848454 1.0000\n Ge Ge9 1.0 0.10567106000000004 0.17575030000000005 0.49010651000000005 1.0000\n Ge Ge10 1.0 0.9299217700000001 0.8242497 0.50989349 1.0000\n Ge Ge11 1.0 0.8943289400000001 0.8242497 0.99010651 1.0000\n Ge Ge12 1.0 0.07007823000000005 0.17575030000000005 0.00989349 1.0000\n Ge Ge13 1.0 0.9196725300000003 0.34291114 0.62848454 1.0000\n Ge Ge14 1.0 0.57676038 0.65708886 0.37151546 1.0000\n Fr Fr1 1.0 0.9380112232000002 0.9465236918 0.2670121644 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3679ab9f-fcb9-4bbd-a337-e234ae64867b", "mp_id": "mp-16811", "action_prompt": "Insert a Mc atom in the line between atoms at indices 24 and 20, and the inserted atom must be 5.05 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Mo4O24\n_chemical_formula_sum \"Ho8 Mo4 O24\"\n_cell_length_a 9.82081783\n_cell_length_b 9.82081783\n_cell_length_c 5.31611533\n_cell_angle_alpha 74.81329250999998\n_cell_angle_beta 74.81329250999998\n_cell_angle_gamma 67.88044095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.44925949 0.21647361 0.37824716 1.0000\n Ho Ho2 1.0 0.78352639 0.55074051 0.12175284 1.0000\n Ho Ho3 1.0 0.55074051 0.78352639 0.62175284 1.0000\n Ho Ho4 1.0 0.2164736100000003 0.44925949 0.87824716 1.0000\n Ho Ho5 1.0 0.86329517 0.13670483 0.25 1.0000\n Ho Ho6 1.0 0.13670482999999994 0.86329517 0.75 1.0000\n Ho Ho7 1.0 0.39266671 0.60733329 0.25 1.0000\n Ho Ho8 1.0 0.60733329 0.39266671 0.75 1.0000\n Mo Mo1 1.0 0.29506988 0.014705620000000003 0.06229887 1.0000\n Mo Mo2 1.0 0.9852943800000001 0.70493012 0.43770113 1.0000\n Mo Mo3 1.0 0.70493012 0.98529438 0.9377011300000001 1.0000\n Mo Mo4 1.0 0.01470561999999998 0.29506988000000006 0.56229887 1.0000\n O O1 1.0 0.61063054 0.57251373 0.92031849 1.0000\n O O2 1.0 0.42748627 0.38936946 0.57968151 1.0000\n O O3 1.0 0.38936946 0.42748627 0.07968151 1.0000\n O O4 1.0 0.5725137299999999 0.61063054 0.42031849 1.0000\n O O5 1.0 0.33703170999999976 0.8067332400000002 0.9170411699999999 1.0000\n O O6 1.0 0.19326676000000004 0.66296829 0.58295883 1.0000\n O O7 1.0 0.66296829 0.19326676 0.08295883 1.0000\n O O8 1.0 0.8067332399999998 0.33703171 0.41704117 1.0000\n O O9 1.0 0.32598789 0.88564724 0.37015502 1.0000\n O O10 1.0 0.11435275999999997 0.67401211 0.12984498 1.0000\n O O11 1.0 0.6740121099999999 0.11435276000000003 0.62984498 1.0000\n O O12 1.0 0.8856472400000001 0.32598789 0.8701550200000001 1.0000\n O O13 1.0 0.18475723000000002 0.28758813 0.6394096 1.0000\n O O14 1.0 0.7124118700000001 0.8152427699999999 0.8605904000000001 1.0000\n O O15 1.0 0.81524277 0.71241187 0.3605904 1.0000\n O O16 1.0 0.28758813 0.18475723 0.1394096 1.0000\n O O17 1.0 0.048677390000000015 0.11111082 0.51493456 1.0000\n O O18 1.0 0.88888918 0.9513226099999998 0.98506544 1.0000\n O O19 1.0 0.9513226100000002 0.88888918 0.48506544000000007 1.0000\n O O20 1.0 0.11111082000000001 0.04867739 0.01493456 1.0000\n O O21 1.0 0.024537499999999986 0.43220258 0.25852589 1.0000\n O O22 1.0 0.56779742 0.9754625 0.24147411 1.0000\n O O23 1.0 0.975462500000001 0.5677974199999999 0.74147411 1.0000\n O O24 1.0 0.43220257999999995 0.024537499999999997 0.75852589 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Mo4O24Mc\n_chemical_formula_sum \"Ho8 Mo4 O24 Mc1\"\n_cell_length_a 9.82081783\n_cell_length_b 9.82081783\n_cell_length_c 5.31611533\n_cell_angle_alpha 74.81329250999998\n_cell_angle_beta 74.81329250999998\n_cell_angle_gamma 67.88044095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.44925949 0.21647361 0.37824716 1.0000\n Ho Ho2 1.0 0.78352639 0.55074051 0.12175284 1.0000\n Ho Ho3 1.0 0.55074051 0.78352639 0.62175284 1.0000\n Ho Ho4 1.0 0.2164736100000003 0.44925949 0.87824716 1.0000\n Ho Ho5 1.0 0.86329517 0.13670483 0.25 1.0000\n Ho Ho6 1.0 0.13670482999999994 0.86329517 0.75 1.0000\n Ho Ho7 1.0 0.39266671 0.60733329 0.25 1.0000\n Ho Ho8 1.0 0.60733329 0.39266671 0.75 1.0000\n Mo Mo1 1.0 0.29506988 0.014705620000000003 0.06229887 1.0000\n Mo Mo2 1.0 0.9852943800000001 0.70493012 0.43770113 1.0000\n Mo Mo3 1.0 0.70493012 0.98529438 0.9377011300000001 1.0000\n Mo Mo4 1.0 0.01470561999999998 0.29506988000000006 0.56229887 1.0000\n O O1 1.0 0.61063054 0.57251373 0.92031849 1.0000\n O O2 1.0 0.42748627 0.38936946 0.57968151 1.0000\n O O3 1.0 0.38936946 0.42748627 0.07968151 1.0000\n O O4 1.0 0.5725137299999999 0.61063054 0.42031849 1.0000\n O O5 1.0 0.33703170999999976 0.8067332400000002 0.9170411699999999 1.0000\n O O6 1.0 0.19326676000000004 0.66296829 0.58295883 1.0000\n O O7 1.0 0.66296829 0.19326676 0.08295883 1.0000\n O O8 1.0 0.8067332399999998 0.33703171 0.41704117 1.0000\n O O9 1.0 0.32598789 0.88564724 0.37015502 1.0000\n O O10 1.0 0.11435275999999997 0.67401211 0.12984498 1.0000\n O O11 1.0 0.6740121099999999 0.11435276000000003 0.62984498 1.0000\n O O12 1.0 0.8856472400000001 0.32598789 0.8701550200000001 1.0000\n O O13 1.0 0.18475723000000002 0.28758813 0.6394096 1.0000\n O O14 1.0 0.7124118700000001 0.8152427699999999 0.8605904000000001 1.0000\n O O15 1.0 0.81524277 0.71241187 0.3605904 1.0000\n O O16 1.0 0.28758813 0.18475723 0.1394096 1.0000\n O O17 1.0 0.048677390000000015 0.11111082 0.51493456 1.0000\n O O18 1.0 0.88888918 0.9513226099999998 0.98506544 1.0000\n O O19 1.0 0.9513226100000002 0.88888918 0.48506544000000007 1.0000\n O O20 1.0 0.11111082000000001 0.04867739 0.01493456 1.0000\n O O21 1.0 0.024537499999999986 0.43220258 0.25852589 1.0000\n O O22 1.0 0.56779742 0.9754625 0.24147411 1.0000\n O O23 1.0 0.975462500000001 0.5677974199999999 0.74147411 1.0000\n O O24 1.0 0.43220257999999995 0.024537499999999997 0.75852589 1.0000\n Mc Mc1 1.0 0.29873037262 0.77022183177 0.42212115394 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df1795d7-b27f-4fef-b107-a29f95da4d4a", "mp_id": "mp-1373426", "action_prompt": "Insert a Hs atom in the line between atoms at indices 9 and 11, and the inserted atom must be 1.46 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ta2V2O12\n_chemical_formula_sum \"Ca4 Ta2 V2 O12\"\n_cell_length_a 7.75294\n_cell_length_b 5.492636\n_cell_length_c 5.676088649999999\n_cell_angle_alpha 89.86543361\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.9869230000000001 0.04347700000000001 1.0000\n Ca Ca2 1.0 0.75 0.513754 0.562328 1.0000\n Ca Ca3 1.0 0.25 0.486246 0.43767200000000006 1.0000\n Ca Ca4 1.0 0.25 0.013077000000000004 0.956523 1.0000\n Ta Ta1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.452091 0.19631500000000002 0.21286700000000006 1.0000\n O O2 1.0 0.545276 0.71025 0.30178600000000005 1.0000\n O O3 1.0 0.547909 0.803685 0.7871330000000002 1.0000\n O O4 1.0 0.045275999999999976 0.28975000000000006 0.6982140000000001 1.0000\n O O5 1.0 0.25 0.9061020000000001 0.528412 1.0000\n O O6 1.0 0.454724 0.28975000000000006 0.6982140000000001 1.0000\n O O7 1.0 0.954724 0.71025 0.30178600000000005 1.0000\n O O8 1.0 0.047909 0.19631500000000002 0.21286700000000006 1.0000\n O O9 1.0 0.75 0.421393 0.979531 1.0000\n O O10 1.0 0.9520909999999997 0.803685 0.7871330000000002 1.0000\n O O11 1.0 0.25 0.5786070000000001 0.020469 1.0000\n O O12 1.0 0.75 0.093898 0.471588 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ta2V2O12Hs\n_chemical_formula_sum \"Ca4 Ta2 V2 O12 Hs1\"\n_cell_length_a 7.75294\n_cell_length_b 5.492636\n_cell_length_c 5.676088649999999\n_cell_angle_alpha 89.86543361\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.9869230000000001 0.04347700000000001 1.0000\n Ca Ca2 1.0 0.75 0.513754 0.562328 1.0000\n Ca Ca3 1.0 0.25 0.486246 0.43767200000000006 1.0000\n Ca Ca4 1.0 0.25 0.013077000000000004 0.956523 1.0000\n Ta Ta1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.452091 0.19631500000000002 0.21286700000000006 1.0000\n O O2 1.0 0.545276 0.71025 0.30178600000000005 1.0000\n O O3 1.0 0.547909 0.803685 0.7871330000000002 1.0000\n O O4 1.0 0.045275999999999976 0.28975000000000006 0.6982140000000001 1.0000\n O O5 1.0 0.25 0.9061020000000001 0.528412 1.0000\n O O6 1.0 0.454724 0.28975000000000006 0.6982140000000001 1.0000\n O O7 1.0 0.954724 0.71025 0.30178600000000005 1.0000\n O O8 1.0 0.047909 0.19631500000000002 0.21286700000000006 1.0000\n O O9 1.0 0.75 0.421393 0.979531 1.0000\n O O10 1.0 0.9520909999999997 0.803685 0.7871330000000002 1.0000\n O O11 1.0 0.25 0.5786070000000001 0.020469 1.0000\n O O12 1.0 0.75 0.093898 0.471588 1.0000\n Hs Hs1 1.0 0.40027599999999997 0.5883050000000002 0.4167501200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ebff372-836f-42ff-8f7e-9b0575785d63", "mp_id": "mp-777558", "action_prompt": "Insert a Rh atom in the line between atoms at indices 50 and 35, and the inserted atom must be 5.15 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li32Ti3Cr13O48\n_chemical_formula_sum \"Li32 Ti3 Cr13 O48\"\n_cell_length_a 5.054473\n_cell_length_b 8.74335811\n_cell_length_c 19.54708124\n_cell_angle_alpha 97.99953062\n_cell_angle_beta 94.93879759\n_cell_angle_gamma 89.58071161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.990839 0.168975 0.249273 1.0000\n Li Li2 1.0 0.874485 0.374975 0.375294 1.0000\n Li Li3 1.0 0.749548 0.251315 0.000254 1.0000\n Li Li4 1.0 0.740983 0.920547 0.000725 1.0000\n Li Li5 1.0 0.9916899999999998 0.16904100000000008 0.749933 1.0000\n Li Li6 1.0 0.754214 0.5782789999999999 0.500523 1.0000\n Li Li7 1.0 0.873698 0.374973 0.875804 1.0000\n Li Li8 1.0 0.74235 0.25156400000000007 0.5004370000000001 1.0000\n Li Li9 1.0 0.744403 0.9220769999999999 0.500209 1.0000\n Li Li10 1.0 0.625249 0.124885 0.125069 1.0000\n Li Li11 1.0 0.757367 0.578145 0.000502 1.0000\n Li Li12 1.0 0.509078 0.329249 0.25040200000000007 1.0000\n Li Li13 1.0 0.626007 0.12591 0.625245 1.0000\n Li Li14 1.0 0.492645 0.000834000000000001 0.250344 1.0000\n Li Li15 1.0 0.493855 0.671347 0.250107 1.0000\n Li Li16 1.0 0.514921 0.330501 0.750422 1.0000\n Li Li17 1.0 0.37491500000000005 0.875914 0.374783 1.0000\n Li Li18 1.0 0.49031199999999997 0.0028960000000000166 0.7500100000000001 1.0000\n Li Li19 1.0 0.24675500000000006 0.752779 0.9999530000000001 1.0000\n Li Li20 1.0 0.491737 0.668857 0.749594 1.0000\n Li Li21 1.0 0.24217500000000003 0.4182449999999998 0.9994410000000001 1.0000\n Li Li22 1.0 0.3745180000000001 0.875498 0.8750540000000001 1.0000\n Li Li23 1.0 0.262375 0.081086 0.499488 1.0000\n Li Li24 1.0 0.249008 0.7498249999999995 0.499464 1.0000\n Li Li25 1.0 0.125023 0.624873 0.125032 1.0000\n Li Li26 1.0 0.244456 0.41898499999999994 0.49955 1.0000\n Li Li27 1.0 0.009948000000000014 0.830503 0.24966100000000002 1.0000\n Li Li28 1.0 0.261437 0.081071 5.4000000000000005e-05 1.0000\n Li Li29 1.0 0.12751199999999996 0.624366 0.6240080000000001 1.0000\n Li Li30 1.0 0.0006760000000000072 0.498745 0.24947800000000003 1.0000\n Li Li31 1.0 0.00871499999999999 0.830241 0.750305 1.0000\n Li Li32 1.0 0.0007779999999999863 0.498804 0.749985 1.0000\n Ti Ti1 1.0 0.876648 0.03840699999999999 0.374122 1.0000\n Ti Ti2 1.0 0.874291 0.03744900000000007 0.8734820000000001 1.0000\n Ti Ti3 1.0 0.130153 0.2888039999999999 0.626641 1.0000\n Cr Cr1 1.0 0.875079 0.703041 0.374569 1.0000\n Cr Cr2 1.0 0.876976 0.702879 0.875297 1.0000\n Cr Cr3 1.0 0.631545 0.78944 0.124757 1.0000\n Cr Cr4 1.0 0.618386 0.460287 0.12537300000000004 1.0000\n Cr Cr5 1.0 0.620675 0.796745 0.623888 1.0000\n Cr Cr6 1.0 0.629638 0.46198799999999995 0.625267 1.0000\n Cr Cr7 1.0 0.378624 0.548586 0.375714 1.0000\n Cr Cr8 1.0 0.3708459999999999 0.21279800000000001 0.374544 1.0000\n Cr Cr9 1.0 0.38115800000000005 0.5474140000000001 0.8764610000000002 1.0000\n Cr Cr10 1.0 0.368966 0.2117429999999999 0.875058 1.0000\n Cr Cr11 1.0 0.117919 0.9602439999999999 0.12533 1.0000\n Cr Cr12 1.0 0.131374 0.28971999999999987 0.124906 1.0000\n Cr Cr13 1.0 0.12004100000000001 0.9522879999999999 0.6241950000000002 1.0000\n O O1 1.0 0.966173 0.101287 0.068287 1.0000\n O O2 1.0 0.918937 0.783198 0.068732 1.0000\n O O3 1.0 0.926266 0.42722299999999985 0.068686 1.0000\n O O4 1.0 0.965366 0.10417200000000001 0.568565 1.0000\n O O5 1.0 0.830384 0.9668379999999999 0.181217 1.0000\n O O6 1.0 0.824672 0.322859 0.181764 1.0000\n O O7 1.0 0.9355790000000002 0.788057 0.5685400000000002 1.0000\n O O8 1.0 0.919368 0.42899000000000004 0.567376 1.0000\n O O9 1.0 0.7845020000000001 0.648614 0.18164500000000003 1.0000\n O O10 1.0 0.71405 0.8536359999999997 0.318543 1.0000\n O O11 1.0 0.8132499999999999 0.9585129999999998 0.68103 1.0000\n O O12 1.0 0.8272470000000001 0.3207519999999999 0.6839840000000001 1.0000\n O O13 1.0 0.687643 0.5385289999999999 0.31886000000000003 1.0000\n O O14 1.0 0.672369 0.178723 0.31741 1.0000\n O O15 1.0 0.783404 0.640254 0.6797 1.0000\n O O16 1.0 0.713279 0.853248 0.8185590000000001 1.0000\n O O17 1.0 0.465792 0.6012979999999999 0.068856 1.0000\n O O18 1.0 0.565154 0.711391 0.4312750000000001 1.0000\n O O19 1.0 0.571173 0.07355900000000004 0.43260400000000004 1.0000\n O O20 1.0 0.687424 0.5390459999999998 0.819207 1.0000\n O O21 1.0 0.6743100000000001 0.17976099999999995 0.8179440000000001 1.0000\n O O22 1.0 0.426773 0.926498 0.068536 1.0000\n O O23 1.0 0.418754 0.2835579999999999 0.069028 1.0000\n O O24 1.0 0.535393 0.396497 0.430437 1.0000\n O O25 1.0 0.462585 0.6121669999999998 0.568656 1.0000\n O O26 1.0 0.564544 0.712162 0.931524 1.0000\n O O27 1.0 0.570075 0.07454900000000005 0.932522 1.0000\n O O28 1.0 0.322923 0.823609 0.18156 1.0000\n O O29 1.0 0.332058 0.4663300000000001 0.181766 1.0000\n O O30 1.0 0.433127 0.9250499999999999 0.566942 1.0000\n O O31 1.0 0.43286800000000003 0.2876989999999999 0.569157 1.0000\n O O32 1.0 0.5360950000000001 0.39743500000000004 0.9314270000000001 1.0000\n O O33 1.0 0.284538 0.148656 0.181471 1.0000\n O O34 1.0 0.21654199999999998 0.3580779999999999 0.319755 1.0000\n O O35 1.0 0.313621 0.825121 0.682046 1.0000\n O O36 1.0 0.32576299999999997 0.46631799999999995 0.681172 1.0000\n O O37 1.0 0.183684 0.673074 0.317068 1.0000\n O O38 1.0 0.177054 0.03433899999999999 0.31766 1.0000\n O O39 1.0 0.286982 0.138926 0.681306 1.0000\n O O40 1.0 0.21699600000000005 0.35581 0.8198630000000002 1.0000\n O O41 1.0 0.06533099999999996 0.575097 0.432206 1.0000\n O O42 1.0 0.079017 0.215833 0.431255 1.0000\n O O43 1.0 0.183871 0.672139 0.817446 1.0000\n O O44 1.0 0.17550599999999997 0.03319199999999999 0.817686 1.0000\n O O45 1.0 0.036195999999999985 0.889515 0.431243 1.0000\n O O46 1.0 0.06604900000000002 0.574964 0.9326440000000001 1.0000\n O O47 1.0 0.07860000000000009 0.21667700000000006 0.9313140000000001 1.0000\n O O48 1.0 0.03472000000000006 0.889619 0.9315140000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li32Ti3Cr13O48Rh\n_chemical_formula_sum \"Li32 Ti3 Cr13 O48 Rh1\"\n_cell_length_a 5.054473\n_cell_length_b 8.74335811\n_cell_length_c 19.54708124\n_cell_angle_alpha 97.99953062\n_cell_angle_beta 94.93879759\n_cell_angle_gamma 89.58071161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.990839 0.168975 0.249273 1.0000\n Li Li2 1.0 0.874485 0.374975 0.375294 1.0000\n Li Li3 1.0 0.749548 0.251315 0.000254 1.0000\n Li Li4 1.0 0.740983 0.920547 0.000725 1.0000\n Li Li5 1.0 0.9916899999999998 0.16904100000000008 0.749933 1.0000\n Li Li6 1.0 0.754214 0.5782789999999999 0.500523 1.0000\n Li Li7 1.0 0.873698 0.374973 0.875804 1.0000\n Li Li8 1.0 0.74235 0.25156400000000007 0.5004370000000001 1.0000\n Li Li9 1.0 0.744403 0.9220769999999999 0.500209 1.0000\n Li Li10 1.0 0.625249 0.124885 0.125069 1.0000\n Li Li11 1.0 0.757367 0.578145 0.000502 1.0000\n Li Li12 1.0 0.509078 0.329249 0.25040200000000007 1.0000\n Li Li13 1.0 0.626007 0.12591 0.625245 1.0000\n Li Li14 1.0 0.492645 0.000834000000000001 0.250344 1.0000\n Li Li15 1.0 0.493855 0.671347 0.250107 1.0000\n Li Li16 1.0 0.514921 0.330501 0.750422 1.0000\n Li Li17 1.0 0.37491500000000005 0.875914 0.374783 1.0000\n Li Li18 1.0 0.49031199999999997 0.0028960000000000166 0.7500100000000001 1.0000\n Li Li19 1.0 0.24675500000000006 0.752779 0.9999530000000001 1.0000\n Li Li20 1.0 0.491737 0.668857 0.749594 1.0000\n Li Li21 1.0 0.24217500000000003 0.4182449999999998 0.9994410000000001 1.0000\n Li Li22 1.0 0.3745180000000001 0.875498 0.8750540000000001 1.0000\n Li Li23 1.0 0.262375 0.081086 0.499488 1.0000\n Li Li24 1.0 0.249008 0.7498249999999995 0.499464 1.0000\n Li Li25 1.0 0.125023 0.624873 0.125032 1.0000\n Li Li26 1.0 0.244456 0.41898499999999994 0.49955 1.0000\n Li Li27 1.0 0.009948000000000014 0.830503 0.24966100000000002 1.0000\n Li Li28 1.0 0.261437 0.081071 5.4000000000000005e-05 1.0000\n Li Li29 1.0 0.12751199999999996 0.624366 0.6240080000000001 1.0000\n Li Li30 1.0 0.0006760000000000072 0.498745 0.24947800000000003 1.0000\n Li Li31 1.0 0.00871499999999999 0.830241 0.750305 1.0000\n Li Li32 1.0 0.0007779999999999863 0.498804 0.749985 1.0000\n Ti Ti1 1.0 0.876648 0.03840699999999999 0.374122 1.0000\n Ti Ti2 1.0 0.874291 0.03744900000000007 0.8734820000000001 1.0000\n Ti Ti3 1.0 0.130153 0.2888039999999999 0.626641 1.0000\n Cr Cr1 1.0 0.875079 0.703041 0.374569 1.0000\n Cr Cr2 1.0 0.876976 0.702879 0.875297 1.0000\n Cr Cr3 1.0 0.631545 0.78944 0.124757 1.0000\n Cr Cr4 1.0 0.618386 0.460287 0.12537300000000004 1.0000\n Cr Cr5 1.0 0.620675 0.796745 0.623888 1.0000\n Cr Cr6 1.0 0.629638 0.46198799999999995 0.625267 1.0000\n Cr Cr7 1.0 0.378624 0.548586 0.375714 1.0000\n Cr Cr8 1.0 0.3708459999999999 0.21279800000000001 0.374544 1.0000\n Cr Cr9 1.0 0.38115800000000005 0.5474140000000001 0.8764610000000002 1.0000\n Cr Cr10 1.0 0.368966 0.2117429999999999 0.875058 1.0000\n Cr Cr11 1.0 0.117919 0.9602439999999999 0.12533 1.0000\n Cr Cr12 1.0 0.131374 0.28971999999999987 0.124906 1.0000\n Cr Cr13 1.0 0.12004100000000001 0.9522879999999999 0.6241950000000002 1.0000\n O O1 1.0 0.966173 0.101287 0.068287 1.0000\n O O2 1.0 0.918937 0.783198 0.068732 1.0000\n O O3 1.0 0.926266 0.42722299999999985 0.068686 1.0000\n O O4 1.0 0.965366 0.10417200000000001 0.568565 1.0000\n O O5 1.0 0.830384 0.9668379999999999 0.181217 1.0000\n O O6 1.0 0.824672 0.322859 0.181764 1.0000\n O O7 1.0 0.9355790000000002 0.788057 0.5685400000000002 1.0000\n O O8 1.0 0.919368 0.42899000000000004 0.567376 1.0000\n O O9 1.0 0.7845020000000001 0.648614 0.18164500000000003 1.0000\n O O10 1.0 0.71405 0.8536359999999997 0.318543 1.0000\n O O11 1.0 0.8132499999999999 0.9585129999999998 0.68103 1.0000\n O O12 1.0 0.8272470000000001 0.3207519999999999 0.6839840000000001 1.0000\n O O13 1.0 0.687643 0.5385289999999999 0.31886000000000003 1.0000\n O O14 1.0 0.672369 0.178723 0.31741 1.0000\n O O15 1.0 0.783404 0.640254 0.6797 1.0000\n O O16 1.0 0.713279 0.853248 0.8185590000000001 1.0000\n O O17 1.0 0.465792 0.6012979999999999 0.068856 1.0000\n O O18 1.0 0.565154 0.711391 0.4312750000000001 1.0000\n O O19 1.0 0.571173 0.07355900000000004 0.43260400000000004 1.0000\n O O20 1.0 0.687424 0.5390459999999998 0.819207 1.0000\n O O21 1.0 0.6743100000000001 0.17976099999999995 0.8179440000000001 1.0000\n O O22 1.0 0.426773 0.926498 0.068536 1.0000\n O O23 1.0 0.418754 0.2835579999999999 0.069028 1.0000\n O O24 1.0 0.535393 0.396497 0.430437 1.0000\n O O25 1.0 0.462585 0.6121669999999998 0.568656 1.0000\n O O26 1.0 0.564544 0.712162 0.931524 1.0000\n O O27 1.0 0.570075 0.07454900000000005 0.932522 1.0000\n O O28 1.0 0.322923 0.823609 0.18156 1.0000\n O O29 1.0 0.332058 0.4663300000000001 0.181766 1.0000\n O O30 1.0 0.433127 0.9250499999999999 0.566942 1.0000\n O O31 1.0 0.43286800000000003 0.2876989999999999 0.569157 1.0000\n O O32 1.0 0.5360950000000001 0.39743500000000004 0.9314270000000001 1.0000\n O O33 1.0 0.284538 0.148656 0.181471 1.0000\n O O34 1.0 0.21654199999999998 0.3580779999999999 0.319755 1.0000\n O O35 1.0 0.313621 0.825121 0.682046 1.0000\n O O36 1.0 0.32576299999999997 0.46631799999999995 0.681172 1.0000\n O O37 1.0 0.183684 0.673074 0.317068 1.0000\n O O38 1.0 0.177054 0.03433899999999999 0.31766 1.0000\n O O39 1.0 0.286982 0.138926 0.681306 1.0000\n O O40 1.0 0.21699600000000005 0.35581 0.8198630000000002 1.0000\n O O41 1.0 0.06533099999999996 0.575097 0.432206 1.0000\n O O42 1.0 0.079017 0.215833 0.431255 1.0000\n O O43 1.0 0.183871 0.672139 0.817446 1.0000\n O O44 1.0 0.17550599999999997 0.03319199999999999 0.817686 1.0000\n O O45 1.0 0.036195999999999985 0.889515 0.431243 1.0000\n O O46 1.0 0.06604900000000002 0.574964 0.9326440000000001 1.0000\n O O47 1.0 0.07860000000000009 0.21667700000000006 0.9313140000000001 1.0000\n O O48 1.0 0.03472000000000006 0.889619 0.9315140000000002 1.0000\n Rh Rh1 1.0 0.8834224810000001 0.658082666 0.324710071 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91d3e6fc-14e7-4098-aaed-4bdae54b577b", "mp_id": "mp-556173", "action_prompt": "Insert a Tc atom in the line between atoms at indices 48 and 37, and the inserted atom must be 2.82 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnAs2C6S12N12O6F12\n_chemical_formula_sum \"Zn1 As2 C6 S12 N12 O6 F12\"\n_cell_length_a 12.13840467\n_cell_length_b 12.138404669999998\n_cell_length_c 6.862646\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000365999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n As As1 1.0 0.666667 0.333333 0.542788 1.0000\n As As2 1.0 0.333333 0.666667 0.45721199999999984 1.0000\n C C1 1.0 0.24292999999999995 0.083178 0.7567769999999997 1.0000\n C C2 1.0 0.75707 0.916822 0.24322299999999994 1.0000\n C C3 1.0 0.15975200000000003 0.24293000000000003 0.24322299999999994 1.0000\n C C4 1.0 0.08317799999999989 0.8402479999999999 0.24322299999999994 1.0000\n C C5 1.0 0.9168219999999999 0.159752 0.7567769999999997 1.0000\n C C6 1.0 0.8402479999999999 0.75707 0.7567769999999997 1.0000\n S S1 1.0 0.308433 0.399839 0.004062 1.0000\n S S2 1.0 0.3998389999999999 0.091406 0.9959379999999999 1.0000\n S S3 1.0 0.29951099999999986 0.981255 0.656182 1.0000\n S S4 1.0 0.318255 0.299511 0.3438179999999999 1.0000\n S S5 1.0 0.091406 0.691567 0.004062 1.0000\n S S6 1.0 0.981255 0.681745 0.3438179999999999 1.0000\n S S7 1.0 0.018745 0.318255 0.656182 1.0000\n S S8 1.0 0.908594 0.308433 0.9959379999999999 1.0000\n S S9 1.0 0.700489 0.018745 0.3438179999999999 1.0000\n S S10 1.0 0.681745 0.700489 0.656182 1.0000\n S S11 1.0 0.600161 0.908594 0.004062 1.0000\n S S12 1.0 0.691567 0.600161 0.9959379999999999 1.0000\n N N1 1.0 0.601417 0.602322 0.829442 1.0000\n N N2 1.0 0.16773999999999994 0.301303 0.07141599999999998 1.0000\n N N3 1.0 0.8322599999999998 0.698697 0.9285839999999997 1.0000\n N N4 1.0 0.398583 0.397678 0.17055799999999993 1.0000\n N N5 1.0 0.866437 0.16774 0.9285839999999997 1.0000\n N N6 1.0 0.1335629999999999 0.83226 0.07141599999999998 1.0000\n N N7 1.0 0.602322 0.000905 0.17055799999999993 1.0000\n N N8 1.0 0.3013029999999999 0.133563 0.9285839999999997 1.0000\n N N9 1.0 0.6986969999999999 0.866437 0.07141599999999998 1.0000\n N N10 1.0 0.999095 0.601417 0.17055799999999993 1.0000\n N N11 1.0 0.0009049999999999766 0.39858299999999997 0.829442 1.0000\n N N12 1.0 0.39767800000000003 0.999095 0.829442 1.0000\n O O1 1.0 0.8947329999999999 0.058655 0.674404 1.0000\n O O2 1.0 0.10526699999999999 0.941345 0.325596 1.0000\n O O3 1.0 0.058655 0.163923 0.325596 1.0000\n O O4 1.0 0.836077 0.894733 0.325596 1.0000\n O O5 1.0 0.9413449999999999 0.836077 0.674404 1.0000\n O O6 1.0 0.163923 0.10526699999999999 0.674404 1.0000\n F F1 1.0 0.4468429999999999 0.791717 0.605875 1.0000\n F F2 1.0 0.655125 0.446843 0.39412499999999995 1.0000\n F F3 1.0 0.541185 0.320352 0.692959 1.0000\n F F4 1.0 0.20828299999999997 0.655125 0.605875 1.0000\n F F5 1.0 0.679648 0.220832 0.692959 1.0000\n F F6 1.0 0.458815 0.679648 0.30704099999999984 1.0000\n F F7 1.0 0.22083199999999997 0.541185 0.30704099999999984 1.0000\n F F8 1.0 0.553157 0.20828299999999997 0.39412499999999995 1.0000\n F F9 1.0 0.779168 0.458815 0.692959 1.0000\n F F10 1.0 0.3203519999999999 0.7791680000000001 0.30704099999999984 1.0000\n F F11 1.0 0.791717 0.344875 0.39412499999999995 1.0000\n F F12 1.0 0.34487499999999993 0.553157 0.605875 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnAs2C6S12N12O6F12Tc\n_chemical_formula_sum \"Zn1 As2 C6 S12 N12 O6 F12 Tc1\"\n_cell_length_a 12.13840467\n_cell_length_b 12.138404669999998\n_cell_length_c 6.862646\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000365999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n As As1 1.0 0.666667 0.333333 0.542788 1.0000\n As As2 1.0 0.333333 0.666667 0.45721199999999984 1.0000\n C C1 1.0 0.24292999999999995 0.083178 0.7567769999999997 1.0000\n C C2 1.0 0.75707 0.916822 0.24322299999999994 1.0000\n C C3 1.0 0.15975200000000003 0.24293000000000003 0.24322299999999994 1.0000\n C C4 1.0 0.08317799999999989 0.8402479999999999 0.24322299999999994 1.0000\n C C5 1.0 0.9168219999999999 0.159752 0.7567769999999997 1.0000\n C C6 1.0 0.8402479999999999 0.75707 0.7567769999999997 1.0000\n S S1 1.0 0.308433 0.399839 0.004062 1.0000\n S S2 1.0 0.3998389999999999 0.091406 0.9959379999999999 1.0000\n S S3 1.0 0.29951099999999986 0.981255 0.656182 1.0000\n S S4 1.0 0.318255 0.299511 0.3438179999999999 1.0000\n S S5 1.0 0.091406 0.691567 0.004062 1.0000\n S S6 1.0 0.981255 0.681745 0.3438179999999999 1.0000\n S S7 1.0 0.018745 0.318255 0.656182 1.0000\n S S8 1.0 0.908594 0.308433 0.9959379999999999 1.0000\n S S9 1.0 0.700489 0.018745 0.3438179999999999 1.0000\n S S10 1.0 0.681745 0.700489 0.656182 1.0000\n S S11 1.0 0.600161 0.908594 0.004062 1.0000\n S S12 1.0 0.691567 0.600161 0.9959379999999999 1.0000\n N N1 1.0 0.601417 0.602322 0.829442 1.0000\n N N2 1.0 0.16773999999999994 0.301303 0.07141599999999998 1.0000\n N N3 1.0 0.8322599999999998 0.698697 0.9285839999999997 1.0000\n N N4 1.0 0.398583 0.397678 0.17055799999999993 1.0000\n N N5 1.0 0.866437 0.16774 0.9285839999999997 1.0000\n N N6 1.0 0.1335629999999999 0.83226 0.07141599999999998 1.0000\n N N7 1.0 0.602322 0.000905 0.17055799999999993 1.0000\n N N8 1.0 0.3013029999999999 0.133563 0.9285839999999997 1.0000\n N N9 1.0 0.6986969999999999 0.866437 0.07141599999999998 1.0000\n N N10 1.0 0.999095 0.601417 0.17055799999999993 1.0000\n N N11 1.0 0.0009049999999999766 0.39858299999999997 0.829442 1.0000\n N N12 1.0 0.39767800000000003 0.999095 0.829442 1.0000\n O O1 1.0 0.8947329999999999 0.058655 0.674404 1.0000\n O O2 1.0 0.10526699999999999 0.941345 0.325596 1.0000\n O O3 1.0 0.058655 0.163923 0.325596 1.0000\n O O4 1.0 0.836077 0.894733 0.325596 1.0000\n O O5 1.0 0.9413449999999999 0.836077 0.674404 1.0000\n O O6 1.0 0.163923 0.10526699999999999 0.674404 1.0000\n F F1 1.0 0.4468429999999999 0.791717 0.605875 1.0000\n F F2 1.0 0.655125 0.446843 0.39412499999999995 1.0000\n F F3 1.0 0.541185 0.320352 0.692959 1.0000\n F F4 1.0 0.20828299999999997 0.655125 0.605875 1.0000\n F F5 1.0 0.679648 0.220832 0.692959 1.0000\n F F6 1.0 0.458815 0.679648 0.30704099999999984 1.0000\n F F7 1.0 0.22083199999999997 0.541185 0.30704099999999984 1.0000\n F F8 1.0 0.553157 0.20828299999999997 0.39412499999999995 1.0000\n F F9 1.0 0.779168 0.458815 0.692959 1.0000\n F F10 1.0 0.3203519999999999 0.7791680000000001 0.30704099999999984 1.0000\n F F11 1.0 0.791717 0.344875 0.39412499999999995 1.0000\n F F12 1.0 0.34487499999999993 0.553157 0.605875 1.0000\n Tc Tc1 1.0 0.5494984169999998 0.8001674209999999 0.4425979469999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f1b9907-868e-429c-ac5d-c9220bc59da2", "mp_id": "mp-28263", "action_prompt": "Insert a Cm atom in the line between atoms at indices 14 and 2, and the inserted atom must be 2.34 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4H12O8\n_chemical_formula_sum \"K4 H12 O8\"\n_cell_length_a 5.69184007\n_cell_length_b 5.7809945\n_cell_length_c 7.87531014\n_cell_angle_alpha 70.21423391\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75509477 0.69959915 0.57661219 1.0000\n K K2 1.0 0.25509477 0.30040084999999994 0.92338781 1.0000\n K K3 1.0 0.24490522999999995 0.30040085 0.42338781 1.0000\n K K4 1.0 0.74490523 0.69959915 0.07661219 1.0000\n H H1 1.0 0.9754613299999999 0.9865465000000001 0.75323366 1.0000\n H H2 1.0 0.47546133 0.013453500000000056 0.7467663399999999 1.0000\n H H3 1.0 0.02453867 0.013453499999999998 0.24676634 1.0000\n H H4 1.0 0.52453867 0.9865465000000001 0.25323366 1.0000\n H H5 1.0 0.7106291299999999 0.22924794000000007 0.8460844 1.0000\n H H6 1.0 0.21062913 0.7707520600000001 0.6539156 1.0000\n H H7 1.0 0.28937086999999995 0.7707520600000001 0.1539156 1.0000\n H H8 1.0 0.78937087 0.22924794000000007 0.3460844 1.0000\n H H9 1.0 0.70309158 0.2290378400000001 0.5414718999999999 1.0000\n H H10 1.0 0.7969084199999998 0.22903784 0.0414719 1.0000\n H H11 1.0 0.29690842 0.77096216 0.4585281 1.0000\n H H12 1.0 0.20309158 0.77096216 0.9585281 1.0000\n O O1 1.0 0.24385862999999997 0.65688399 0.08516912 1.0000\n O O2 1.0 0.14156634999999998 0.9445029600000001 0.76259851 1.0000\n O O3 1.0 0.35843364999999994 0.9445029600000001 0.26259851 1.0000\n O O4 1.0 0.85843365 0.05549704000000003 0.2374014899999999 1.0000\n O O5 1.0 0.7561413699999999 0.3431160100000001 0.91483088 1.0000\n O O6 1.0 0.25614137 0.65688399 0.58516912 1.0000\n O O7 1.0 0.74385863 0.3431160100000002 0.41483087999999985 1.0000\n O O8 1.0 0.64156635 0.05549704000000015 0.7374014899999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4H12O8Cm\n_chemical_formula_sum \"K4 H12 O8 Cm1\"\n_cell_length_a 5.69184007\n_cell_length_b 5.7809945\n_cell_length_c 7.87531014\n_cell_angle_alpha 70.21423391\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75509477 0.69959915 0.57661219 1.0000\n K K2 1.0 0.25509477 0.30040084999999994 0.92338781 1.0000\n K K3 1.0 0.24490522999999995 0.30040085 0.42338781 1.0000\n K K4 1.0 0.74490523 0.69959915 0.07661219 1.0000\n H H1 1.0 0.9754613299999999 0.9865465000000001 0.75323366 1.0000\n H H2 1.0 0.47546133 0.013453500000000056 0.7467663399999999 1.0000\n H H3 1.0 0.02453867 0.013453499999999998 0.24676634 1.0000\n H H4 1.0 0.52453867 0.9865465000000001 0.25323366 1.0000\n H H5 1.0 0.7106291299999999 0.22924794000000007 0.8460844 1.0000\n H H6 1.0 0.21062913 0.7707520600000001 0.6539156 1.0000\n H H7 1.0 0.28937086999999995 0.7707520600000001 0.1539156 1.0000\n H H8 1.0 0.78937087 0.22924794000000007 0.3460844 1.0000\n H H9 1.0 0.70309158 0.2290378400000001 0.5414718999999999 1.0000\n H H10 1.0 0.7969084199999998 0.22903784 0.0414719 1.0000\n H H11 1.0 0.29690842 0.77096216 0.4585281 1.0000\n H H12 1.0 0.20309158 0.77096216 0.9585281 1.0000\n O O1 1.0 0.24385862999999997 0.65688399 0.08516912 1.0000\n O O2 1.0 0.14156634999999998 0.9445029600000001 0.76259851 1.0000\n O O3 1.0 0.35843364999999994 0.9445029600000001 0.26259851 1.0000\n O O4 1.0 0.85843365 0.05549704000000003 0.2374014899999999 1.0000\n O O5 1.0 0.7561413699999999 0.3431160100000001 0.91483088 1.0000\n O O6 1.0 0.25614137 0.65688399 0.58516912 1.0000\n O O7 1.0 0.74385863 0.3431160100000002 0.41483087999999985 1.0000\n O O8 1.0 0.64156635 0.05549704000000015 0.7374014899999997 1.0000\n Cm Cm1 1.0 0.25416179782 0.3841607631800001 0.42964278161999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7a1e789-9d44-4bfd-acb3-7b8860ceeb9d", "mp_id": "mp-1217519", "action_prompt": "Insert a Ca atom in the line between atoms at indices 15 and 17, and the inserted atom must be 1.23 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th2V4Pb2O16\n_chemical_formula_sum \"Th2 V4 Pb2 O16\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th2V4Pb2O16Ca\n_chemical_formula_sum \"Th2 V4 Pb2 O16 Ca1\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n Ca Ca1 1.0 0.57907960589 0.41621900499 0.50384729639 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d1c659c-c0fd-4bb8-b632-723b34da8fe3", "mp_id": "mp-1106213", "action_prompt": "Insert a Hf atom in the line between atoms at indices 16 and 11, and the inserted atom must be 2.02 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mg2Ir2O12\n_chemical_formula_sum \"Nd4 Mg2 Ir2 O12\"\n_cell_length_a 5.730526\n_cell_length_b 5.522466\n_cell_length_c 9.62707603\n_cell_angle_alpha 54.87808868\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.557866 0.23505700000000004 0.750569 1.0000\n Nd Nd2 1.0 0.9421339999999999 0.23505699999999996 0.250569 1.0000\n Nd Nd3 1.0 0.442134 0.764943 0.249431 1.0000\n Nd Nd4 1.0 0.057866 0.764943 0.749431 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000002 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.7984769999999999 0.15148800000000037 0.5497929999999996 1.0000\n O O2 1.0 0.7015229999999999 0.15148800000000004 0.04979299999999999 1.0000\n O O3 1.0 0.201523 0.8485120000000002 0.45020699999999986 1.0000\n O O4 1.0 0.298477 0.8485120000000006 0.9502069999999997 1.0000\n O O5 1.0 0.970953 0.34744500000000006 0.748035 1.0000\n O O6 1.0 0.529047 0.3474450000000001 0.24803499999999992 1.0000\n O O7 1.0 0.029047 0.6525550000000001 0.251965 1.0000\n O O8 1.0 0.470953 0.652555 0.751965 1.0000\n O O9 1.0 0.295039 0.25366800000000006 0.550264 1.0000\n O O10 1.0 0.204961 0.253668 0.050264 1.0000\n O O11 1.0 0.704961 0.7463319999999999 0.449736 1.0000\n O O12 1.0 0.795039 0.746332 0.949736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mg2Ir2O12Hf\n_chemical_formula_sum \"Nd4 Mg2 Ir2 O12 Hf1\"\n_cell_length_a 5.730526\n_cell_length_b 5.522466\n_cell_length_c 9.62707603\n_cell_angle_alpha 54.87808868\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.557866 0.23505700000000004 0.750569 1.0000\n Nd Nd2 1.0 0.9421339999999999 0.23505699999999996 0.250569 1.0000\n Nd Nd3 1.0 0.442134 0.764943 0.249431 1.0000\n Nd Nd4 1.0 0.057866 0.764943 0.749431 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000002 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.7984769999999999 0.15148800000000037 0.5497929999999996 1.0000\n O O2 1.0 0.7015229999999999 0.15148800000000004 0.04979299999999999 1.0000\n O O3 1.0 0.201523 0.8485120000000002 0.45020699999999986 1.0000\n O O4 1.0 0.298477 0.8485120000000006 0.9502069999999997 1.0000\n O O5 1.0 0.970953 0.34744500000000006 0.748035 1.0000\n O O6 1.0 0.529047 0.3474450000000001 0.24803499999999992 1.0000\n O O7 1.0 0.029047 0.6525550000000001 0.251965 1.0000\n O O8 1.0 0.470953 0.652555 0.751965 1.0000\n O O9 1.0 0.295039 0.25366800000000006 0.550264 1.0000\n O O10 1.0 0.204961 0.253668 0.050264 1.0000\n O O11 1.0 0.704961 0.7463319999999999 0.449736 1.0000\n O O12 1.0 0.795039 0.746332 0.949736 1.0000\n Hf Hf1 1.0 0.29613228399999997 0.4428283920000002 0.6774458739999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc9591a9-a2c6-4c93-acc0-005942b4ea25", "mp_id": "mp-1247447", "action_prompt": "Insert a Mo atom in the line between atoms at indices 13 and 7, and the inserted atom must be 1.11 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sc3MnS8\n_chemical_formula_sum \"Mg2 Sc3 Mn1 S8\"\n_cell_length_a 7.52845767\n_cell_length_b 7.47838708\n_cell_length_c 7.53267421\n_cell_angle_alpha 59.84947479\n_cell_angle_beta 59.87627726\n_cell_angle_gamma 59.906511939999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8751269999999997 0.8744400000000003 0.8753370000000001 1.0000\n Mg Mg2 1.0 0.12488899999999999 0.125567 0.12463400000000004 1.0000\n Sc Sc1 1.0 0.5000559999999997 0.4999480000000002 0.500003 1.0000\n Sc Sc2 1.0 0.5000509999999999 0.49999400000000005 3.3e-05 1.0000\n Sc Sc3 1.0 0.999997 0.500006 0.4999560000000001 1.0000\n Mn Mn1 1.0 0.4998830000000001 0.999986 0.500145 1.0000\n S S1 1.0 0.7365179999999993 0.7505279999999999 0.7363730000000004 1.0000\n S S2 1.0 0.264336 0.24828599999999995 0.7226730000000001 1.0000\n S S3 1.0 0.25809100000000007 0.726632 0.257794 1.0000\n S S4 1.0 0.7222789999999998 0.247703 0.264872 1.0000\n S S5 1.0 0.7419009999999998 0.27337300000000014 0.742177 1.0000\n S S6 1.0 0.27772599999999986 0.7523090000000002 0.735091 1.0000\n S S7 1.0 0.263492 0.24949 0.2635950000000001 1.0000\n S S8 1.0 0.73566 0.7517320000000001 0.277319 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sc3MnS8Mo\n_chemical_formula_sum \"Mg2 Sc3 Mn1 S8 Mo1\"\n_cell_length_a 7.52845767\n_cell_length_b 7.47838708\n_cell_length_c 7.53267421\n_cell_angle_alpha 59.84947479\n_cell_angle_beta 59.87627726\n_cell_angle_gamma 59.906511939999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8751269999999997 0.8744400000000003 0.8753370000000001 1.0000\n Mg Mg2 1.0 0.12488899999999999 0.125567 0.12463400000000004 1.0000\n Sc Sc1 1.0 0.5000559999999997 0.4999480000000002 0.500003 1.0000\n Sc Sc2 1.0 0.5000509999999999 0.49999400000000005 3.3e-05 1.0000\n Sc Sc3 1.0 0.999997 0.500006 0.4999560000000001 1.0000\n Mn Mn1 1.0 0.4998830000000001 0.999986 0.500145 1.0000\n S S1 1.0 0.7365179999999993 0.7505279999999999 0.7363730000000004 1.0000\n S S2 1.0 0.264336 0.24828599999999995 0.7226730000000001 1.0000\n S S3 1.0 0.25809100000000007 0.726632 0.257794 1.0000\n S S4 1.0 0.7222789999999998 0.247703 0.264872 1.0000\n S S5 1.0 0.7419009999999998 0.27337300000000014 0.742177 1.0000\n S S6 1.0 0.27772599999999986 0.7523090000000002 0.735091 1.0000\n S S7 1.0 0.263492 0.24949 0.2635950000000001 1.0000\n S S8 1.0 0.73566 0.7517320000000001 0.277319 1.0000\n Mo Mo1 1.0 0.6347966639999998 0.643994556 0.37262475600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc983521-f2e1-47cf-b7a7-17e44069ff83", "mp_id": "mp-1210947", "action_prompt": "Insert a Cs atom in the line between atoms at indices 5 and 20, and the inserted atom must be 2.44 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16\n_chemical_formula_sum \"Lu2 Ag2 W4 O16\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16Cs\n_chemical_formula_sum \"Lu2 Ag2 W4 O16 Cs1\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n Cs Cs1 1.0 0.9117493440000002 0.9117493440000001 0.559777788 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1826357-7ab9-4e95-89d3-b188b56d2d58", "mp_id": "mp-1205853", "action_prompt": "Insert a Pr atom in the line between atoms at indices 3 and 5, and the inserted atom must be 1.37 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4In2Au4\n_chemical_formula_sum \"Nd4 In2 Au4\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4In2Au4Pr\n_chemical_formula_sum \"Nd4 In2 Au4 Pr1\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n Pr Pr1 1.0 0.7007963806999997 0.6067036192999999 0.3075 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff334709-c611-4379-9dbb-b5fe61744116", "mp_id": "mp-1235023", "action_prompt": "Insert a Er atom in the line between atoms at indices 13 and 1, and the inserted atom must be 3.97 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiZn2Fe4O8\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8Er\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8 Er1\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n Er Er1 1.0 0.29149037011000023 0.6392372313699999 0.6036169006700002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e25af52-5cdc-40d5-9189-a55d35340223", "mp_id": "mp-1228731", "action_prompt": "Insert a F atom in the line between atoms at indices 13 and 41, and the inserted atom must be 4.58 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Li3La3Mo8O32\n_chemical_formula_sum \"Ba2 Li3 La3 Mo8 O32\"\n_cell_length_a 5.410768\n_cell_length_b 7.12630652\n_cell_length_c 19.5086422\n_cell_angle_alpha 89.28252639999998\n_cell_angle_beta 89.65150307\n_cell_angle_gamma 68.11374492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.967673 0.056900000000000006 0.76536 1.0000\n Ba Ba2 1.0 0.02963900000000001 0.9446649999999999 0.23815499999999998 1.0000\n Li Li1 1.0 0.688842 0.626562 0.758159 1.0000\n Li Li2 1.0 0.3128369999999999 0.370832 0.24314299999999994 1.0000\n Li Li3 1.0 0.850416 0.28933999999999993 0.963081 1.0000\n La La1 1.0 0.85724 0.29388399999999987 0.536784 1.0000\n La La2 1.0 0.14705599999999996 0.70879 0.028276999999999997 1.0000\n La La3 1.0 0.14292099999999996 0.706559 0.46502599999999994 1.0000\n Mo Mo1 1.0 0.5623949999999999 0.88335 0.9054949999999999 1.0000\n Mo Mo2 1.0 0.5563470000000003 0.877492 0.595406 1.0000\n Mo Mo3 1.0 0.43446400000000013 0.120828 0.093409 1.0000\n Mo Mo4 1.0 0.444346 0.122285 0.404819 1.0000\n Mo Mo5 1.0 0.273834 0.474754 0.656881 1.0000\n Mo Mo6 1.0 0.261892 0.471533 0.84636 1.0000\n Mo Mo7 1.0 0.727428 0.524875 0.344163 1.0000\n Mo Mo8 1.0 0.740782 0.524536 0.154455 1.0000\n O O1 1.0 0.29094400000000004 0.709485 0.6792509999999999 1.0000\n O O2 1.0 0.0010009999999999676 0.69459 0.8156059999999999 1.0000\n O O3 1.0 0.7074660000000003 0.29190800000000006 0.320374 1.0000\n O O4 1.0 0.99825 0.300557 0.185166 1.0000\n O O5 1.0 0.606093 0.28731900000000005 0.63837 1.0000\n O O6 1.0 0.11221 0.288178 0.857487 1.0000\n O O7 1.0 0.3945050000000001 0.711737 0.361384 1.0000\n O O8 1.0 0.8967360000000001 0.70813 0.14171299999999998 1.0000\n O O9 1.0 0.102254 0.513278 0.5717489999999998 1.0000\n O O10 1.0 0.391277 0.517031 0.927327 1.0000\n O O11 1.0 0.900023 0.486362 0.428484 1.0000\n O O12 1.0 0.607256 0.488586 0.074012 1.0000\n O O13 1.0 0.06145900000000003 0.39776 0.710182 1.0000\n O O14 1.0 0.518476 0.402705 0.779366 1.0000\n O O15 1.0 0.9347850000000003 0.6023439999999998 0.288929 1.0000\n O O16 1.0 0.4781110000000005 0.597421 0.21909299999999998 1.0000\n O O17 1.0 0.45479099999999995 0.828021 0.8233589999999998 1.0000\n O O18 1.0 0.719435 0.821669 0.674709 1.0000\n O O19 1.0 0.544389 0.172174 0.17572999999999997 1.0000\n O O20 1.0 0.28103999999999996 0.177856 0.325175 1.0000\n O O21 1.0 0.6916 0.077926 0.8917449999999999 1.0000\n O O22 1.0 0.23525700000000005 0.074329 0.6062129999999999 1.0000\n O O23 1.0 0.30237300000000006 0.922726 0.10847 1.0000\n O O24 1.0 0.7656009999999999 0.925445 0.393533 1.0000\n O O25 1.0 0.27193200000000006 0.962163 0.961029 1.0000\n O O26 1.0 0.76843 0.9629610000000001 0.538704 1.0000\n O O27 1.0 0.72755 0.030418999999999998 0.040505 1.0000\n O O28 1.0 0.232248 0.036668 0.46098199999999995 1.0000\n O O29 1.0 0.812312 0.672133 0.94998 1.0000\n O O30 1.0 0.52857 0.662737 0.547993 1.0000\n O O31 1.0 0.19326500000000005 0.34091099999999996 0.052766 1.0000\n O O32 1.0 0.472252 0.337286 0.451639 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Li3La3Mo8O32F\n_chemical_formula_sum \"Ba2 Li3 La3 Mo8 O32 F1\"\n_cell_length_a 5.410768\n_cell_length_b 7.12630652\n_cell_length_c 19.5086422\n_cell_angle_alpha 89.28252639999998\n_cell_angle_beta 89.65150307\n_cell_angle_gamma 68.11374492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.967673 0.056900000000000006 0.76536 1.0000\n Ba Ba2 1.0 0.02963900000000001 0.9446649999999999 0.23815499999999998 1.0000\n Li Li1 1.0 0.688842 0.626562 0.758159 1.0000\n Li Li2 1.0 0.3128369999999999 0.370832 0.24314299999999994 1.0000\n Li Li3 1.0 0.850416 0.28933999999999993 0.963081 1.0000\n La La1 1.0 0.85724 0.29388399999999987 0.536784 1.0000\n La La2 1.0 0.14705599999999996 0.70879 0.028276999999999997 1.0000\n La La3 1.0 0.14292099999999996 0.706559 0.46502599999999994 1.0000\n Mo Mo1 1.0 0.5623949999999999 0.88335 0.9054949999999999 1.0000\n Mo Mo2 1.0 0.5563470000000003 0.877492 0.595406 1.0000\n Mo Mo3 1.0 0.43446400000000013 0.120828 0.093409 1.0000\n Mo Mo4 1.0 0.444346 0.122285 0.404819 1.0000\n Mo Mo5 1.0 0.273834 0.474754 0.656881 1.0000\n Mo Mo6 1.0 0.261892 0.471533 0.84636 1.0000\n Mo Mo7 1.0 0.727428 0.524875 0.344163 1.0000\n Mo Mo8 1.0 0.740782 0.524536 0.154455 1.0000\n O O1 1.0 0.29094400000000004 0.709485 0.6792509999999999 1.0000\n O O2 1.0 0.0010009999999999676 0.69459 0.8156059999999999 1.0000\n O O3 1.0 0.7074660000000003 0.29190800000000006 0.320374 1.0000\n O O4 1.0 0.99825 0.300557 0.185166 1.0000\n O O5 1.0 0.606093 0.28731900000000005 0.63837 1.0000\n O O6 1.0 0.11221 0.288178 0.857487 1.0000\n O O7 1.0 0.3945050000000001 0.711737 0.361384 1.0000\n O O8 1.0 0.8967360000000001 0.70813 0.14171299999999998 1.0000\n O O9 1.0 0.102254 0.513278 0.5717489999999998 1.0000\n O O10 1.0 0.391277 0.517031 0.927327 1.0000\n O O11 1.0 0.900023 0.486362 0.428484 1.0000\n O O12 1.0 0.607256 0.488586 0.074012 1.0000\n O O13 1.0 0.06145900000000003 0.39776 0.710182 1.0000\n O O14 1.0 0.518476 0.402705 0.779366 1.0000\n O O15 1.0 0.9347850000000003 0.6023439999999998 0.288929 1.0000\n O O16 1.0 0.4781110000000005 0.597421 0.21909299999999998 1.0000\n O O17 1.0 0.45479099999999995 0.828021 0.8233589999999998 1.0000\n O O18 1.0 0.719435 0.821669 0.674709 1.0000\n O O19 1.0 0.544389 0.172174 0.17572999999999997 1.0000\n O O20 1.0 0.28103999999999996 0.177856 0.325175 1.0000\n O O21 1.0 0.6916 0.077926 0.8917449999999999 1.0000\n O O22 1.0 0.23525700000000005 0.074329 0.6062129999999999 1.0000\n O O23 1.0 0.30237300000000006 0.922726 0.10847 1.0000\n O O24 1.0 0.7656009999999999 0.925445 0.393533 1.0000\n O O25 1.0 0.27193200000000006 0.962163 0.961029 1.0000\n O O26 1.0 0.76843 0.9629610000000001 0.538704 1.0000\n O O27 1.0 0.72755 0.030418999999999998 0.040505 1.0000\n O O28 1.0 0.232248 0.036668 0.46098199999999995 1.0000\n O O29 1.0 0.812312 0.672133 0.94998 1.0000\n O O30 1.0 0.52857 0.662737 0.547993 1.0000\n O O31 1.0 0.19326500000000005 0.34091099999999996 0.052766 1.0000\n O O32 1.0 0.472252 0.337286 0.451639 1.0000\n F F1 1.0 0.556190578 0.7570526679999999 0.6676118639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "796fbce9-a70c-4e82-ad5a-72ab6f72ce5b", "mp_id": "mp-2241183", "action_prompt": "Insert a Mn atom in the line between atoms at indices 5 and 10, and the inserted atom must be 1.83 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgNb3SiO10\n_chemical_formula_sum \"Mg1 Nb3 Si1 O10\"\n_cell_length_a 5.43041626\n_cell_length_b 5.602910460000001\n_cell_length_c 7.38994443\n_cell_angle_alpha 107.93183047\n_cell_angle_beta 110.36968069\n_cell_angle_gamma 89.56181386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7482575 0.34697182000000004 0.9359880900000004 1.0000\n Nb Nb1 1.0 0.60819567 0.69991925 0.69979821 1.0000\n Nb Nb2 1.0 0.12954073000000002 0.20198642000000008 0.7048040200000001 1.0000\n Nb Nb3 1.0 0.7660133 0.8486315499999999 0.2791109600000001 1.0000\n Si Si1 1.0 0.3994223 0.33084928 0.21476438000000003 1.0000\n O O1 1.0 0.36063179 0.53570875 0.4105949 1.0000\n O O2 1.0 0.64910207 0.4630087 0.18451968000000002 1.0000\n O O3 1.0 0.47688488 0.02509517000000006 0.7927401200000002 1.0000\n O O4 1.0 0.83749874 0.8575332100000003 0.5824113700000001 1.0000\n O O5 1.0 0.3645833700000002 0.48406088000000014 0.7590192000000002 1.0000\n O O6 1.0 0.83013583 0.39925257 0.6921545 1.0000\n O O7 1.0 0.13144751 0.26490043 0.00900157 1.0000\n O O8 1.0 0.80712369 0.75699479 0.01880451 1.0000\n O O9 1.0 0.49414004 0.05953029 0.24556044 1.0000\n O O10 1.0 0.09146658000000006 0.06305589000000003 0.41517304000000016 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgNb3SiO10Mn\n_chemical_formula_sum \"Mg1 Nb3 Si1 O10 Mn1\"\n_cell_length_a 5.43041626\n_cell_length_b 5.602910460000001\n_cell_length_c 7.38994443\n_cell_angle_alpha 107.93183047\n_cell_angle_beta 110.36968069\n_cell_angle_gamma 89.56181386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7482575 0.34697182000000004 0.9359880900000004 1.0000\n Nb Nb1 1.0 0.60819567 0.69991925 0.69979821 1.0000\n Nb Nb2 1.0 0.12954073000000002 0.20198642000000008 0.7048040200000001 1.0000\n Nb Nb3 1.0 0.7660133 0.8486315499999999 0.2791109600000001 1.0000\n Si Si1 1.0 0.3994223 0.33084928 0.21476438000000003 1.0000\n O O1 1.0 0.36063179 0.53570875 0.4105949 1.0000\n O O2 1.0 0.64910207 0.4630087 0.18451968000000002 1.0000\n O O3 1.0 0.47688488 0.02509517000000006 0.7927401200000002 1.0000\n O O4 1.0 0.83749874 0.8575332100000003 0.5824113700000001 1.0000\n O O5 1.0 0.3645833700000002 0.48406088000000014 0.7590192000000002 1.0000\n O O6 1.0 0.83013583 0.39925257 0.6921545 1.0000\n O O7 1.0 0.13144751 0.26490043 0.00900157 1.0000\n O O8 1.0 0.80712369 0.75699479 0.01880451 1.0000\n O O9 1.0 0.49414004 0.05953029 0.24556044 1.0000\n O O10 1.0 0.09146658000000006 0.06305589000000003 0.41517304000000016 1.0000\n Mn Mn1 1.0 0.6531328069200001 0.4506965498599999 0.5860065308 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a343db0-49c0-4b24-b057-aa0522dd9bc5", "mp_id": "mp-1522797", "action_prompt": "Insert a Sg atom in the line between atoms at indices 2 and 1, and the inserted atom must be 3.50 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaTiNbGaO6\n_chemical_formula_sum \"Ba1 Ti1 Nb1 Ga1 O6\"\n_cell_length_a 5.71715084\n_cell_length_b 5.71715084\n_cell_length_c 5.71715084\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.7499999999999999 0.7500000000000002 0.75 1.0000\n O O1 1.0 0.7482398400000002 0.25176015999999996 0.25176016 1.0000\n O O2 1.0 0.25176016 0.74823984 0.74823984 1.0000\n O O3 1.0 0.74823984 0.25176016 0.74823984 1.0000\n O O4 1.0 0.2517601600000002 0.7482398399999999 0.25176016 1.0000\n O O5 1.0 0.7482398400000002 0.7482398399999999 0.25176016 1.0000\n O O6 1.0 0.25176015999999996 0.25176016 0.74823984 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaTiNbGaO6Sg\n_chemical_formula_sum \"Ba1 Ti1 Nb1 Ga1 O6 Sg1\"\n_cell_length_a 5.71715084\n_cell_length_b 5.71715084\n_cell_length_c 5.71715084\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.7499999999999999 0.7500000000000002 0.75 1.0000\n O O1 1.0 0.7482398400000002 0.25176015999999996 0.25176016 1.0000\n O O2 1.0 0.25176016 0.74823984 0.74823984 1.0000\n O O3 1.0 0.74823984 0.25176016 0.74823984 1.0000\n O O4 1.0 0.2517601600000002 0.7482398399999999 0.25176016 1.0000\n O O5 1.0 0.7482398400000002 0.7482398399999999 0.25176016 1.0000\n O O6 1.0 0.25176015999999996 0.25176016 0.74823984 1.0000\n Sg Sg1 1.0 0.24999999999999997 0.24999999999999997 0.24999999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "191f1995-c3f2-472d-97c0-93199ab68fab", "mp_id": "mp-1245775", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 14, and the inserted atom must be 3.98 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr12Ta8N16\n_chemical_formula_sum \"Sr12 Ta8 N16\"\n_cell_length_a 6.158844\n_cell_length_b 10.799599\n_cell_length_c 10.015613\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.614446 0.15862399999999996 0.42036599999999996 1.0000\n Sr Sr2 1.0 0.8855540000000002 0.8413759999999999 0.42036599999999996 1.0000\n Sr Sr3 1.0 0.614446 0.34137599999999996 0.079634 1.0000\n Sr Sr4 1.0 0.8855540000000002 0.6586239999999999 0.079634 1.0000\n Sr Sr5 1.0 0.38555400000000006 0.8413759999999999 0.579634 1.0000\n Sr Sr6 1.0 0.114446 0.15862399999999996 0.579634 1.0000\n Sr Sr7 1.0 0.38555400000000006 0.6586239999999999 0.9203659999999998 1.0000\n Sr Sr8 1.0 0.114446 0.34137599999999996 0.9203659999999998 1.0000\n Sr Sr9 1.0 0.75 0.4999999999999999 0.400706 1.0000\n Sr Sr10 1.0 0.75 0.0 0.09929399999999997 1.0000\n Sr Sr11 1.0 0.25 0.4999999999999999 0.599294 1.0000\n Sr Sr12 1.0 0.25 0.0 0.9007059999999999 1.0000\n Ta Ta1 1.0 0.75 0.4999999999999999 0.735507 1.0000\n Ta Ta2 1.0 0.75 0.0 0.7644929999999999 1.0000\n Ta Ta3 1.0 0.25 0.4999999999999999 0.264493 1.0000\n Ta Ta4 1.0 0.25 0.0 0.235507 1.0000\n Ta Ta5 1.0 0.6092580000000001 0.25 0.7499999999999998 1.0000\n Ta Ta6 1.0 0.890742 0.75 0.7499999999999998 1.0000\n Ta Ta7 1.0 0.390742 0.75 0.24999999999999994 1.0000\n Ta Ta8 1.0 0.10925800000000001 0.25 0.24999999999999994 1.0000\n N N1 1.0 0.8140740000000003 0.3473319999999999 0.626673 1.0000\n N N2 1.0 0.6859260000000004 0.6526679999999999 0.626673 1.0000\n N N3 1.0 0.8140740000000003 0.152668 0.8733269999999999 1.0000\n N N4 1.0 0.6859260000000004 0.8473319999999999 0.8733269999999999 1.0000\n N N5 1.0 0.185926 0.6526679999999999 0.37332699999999996 1.0000\n N N6 1.0 0.3140740000000001 0.3473319999999999 0.37332699999999996 1.0000\n N N7 1.0 0.185926 0.8473319999999999 0.126673 1.0000\n N N8 1.0 0.3140740000000001 0.152668 0.126673 1.0000\n N N9 1.0 0.502632 0.42087299999999994 0.8361599999999999 1.0000\n N N10 1.0 0.997368 0.579127 0.8361599999999999 1.0000\n N N11 1.0 0.502632 0.07912699999999999 0.6638399999999999 1.0000\n N N12 1.0 0.997368 0.920873 0.6638399999999999 1.0000\n N N13 1.0 0.4973680000000001 0.579127 0.16383999999999996 1.0000\n N N14 1.0 0.002632 0.42087299999999994 0.16383999999999996 1.0000\n N N15 1.0 0.4973680000000001 0.920873 0.3361599999999999 1.0000\n N N16 1.0 0.002632 0.07912699999999999 0.3361599999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr12Ta8N16Ac\n_chemical_formula_sum \"Sr12 Ta8 N16 Ac1\"\n_cell_length_a 6.158844\n_cell_length_b 10.799599\n_cell_length_c 10.015613\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.614446 0.15862399999999996 0.42036599999999996 1.0000\n Sr Sr2 1.0 0.8855540000000002 0.8413759999999999 0.42036599999999996 1.0000\n Sr Sr3 1.0 0.614446 0.34137599999999996 0.079634 1.0000\n Sr Sr4 1.0 0.8855540000000002 0.6586239999999999 0.079634 1.0000\n Sr Sr5 1.0 0.38555400000000006 0.8413759999999999 0.579634 1.0000\n Sr Sr6 1.0 0.114446 0.15862399999999996 0.579634 1.0000\n Sr Sr7 1.0 0.38555400000000006 0.6586239999999999 0.9203659999999998 1.0000\n Sr Sr8 1.0 0.114446 0.34137599999999996 0.9203659999999998 1.0000\n Sr Sr9 1.0 0.75 0.4999999999999999 0.400706 1.0000\n Sr Sr10 1.0 0.75 0.0 0.09929399999999997 1.0000\n Sr Sr11 1.0 0.25 0.4999999999999999 0.599294 1.0000\n Sr Sr12 1.0 0.25 0.0 0.9007059999999999 1.0000\n Ta Ta1 1.0 0.75 0.4999999999999999 0.735507 1.0000\n Ta Ta2 1.0 0.75 0.0 0.7644929999999999 1.0000\n Ta Ta3 1.0 0.25 0.4999999999999999 0.264493 1.0000\n Ta Ta4 1.0 0.25 0.0 0.235507 1.0000\n Ta Ta5 1.0 0.6092580000000001 0.25 0.7499999999999998 1.0000\n Ta Ta6 1.0 0.890742 0.75 0.7499999999999998 1.0000\n Ta Ta7 1.0 0.390742 0.75 0.24999999999999994 1.0000\n Ta Ta8 1.0 0.10925800000000001 0.25 0.24999999999999994 1.0000\n N N1 1.0 0.8140740000000003 0.3473319999999999 0.626673 1.0000\n N N2 1.0 0.6859260000000004 0.6526679999999999 0.626673 1.0000\n N N3 1.0 0.8140740000000003 0.152668 0.8733269999999999 1.0000\n N N4 1.0 0.6859260000000004 0.8473319999999999 0.8733269999999999 1.0000\n N N5 1.0 0.185926 0.6526679999999999 0.37332699999999996 1.0000\n N N6 1.0 0.3140740000000001 0.3473319999999999 0.37332699999999996 1.0000\n N N7 1.0 0.185926 0.8473319999999999 0.126673 1.0000\n N N8 1.0 0.3140740000000001 0.152668 0.126673 1.0000\n N N9 1.0 0.502632 0.42087299999999994 0.8361599999999999 1.0000\n N N10 1.0 0.997368 0.579127 0.8361599999999999 1.0000\n N N11 1.0 0.502632 0.07912699999999999 0.6638399999999999 1.0000\n N N12 1.0 0.997368 0.920873 0.6638399999999999 1.0000\n N N13 1.0 0.4973680000000001 0.579127 0.16383999999999996 1.0000\n N N14 1.0 0.002632 0.42087299999999994 0.16383999999999996 1.0000\n N N15 1.0 0.4973680000000001 0.920873 0.3361599999999999 1.0000\n N N16 1.0 0.002632 0.07912699999999999 0.3361599999999999 1.0000\n Ac Ac1 1.0 0.276026368 0.5655441919999998 0.325000072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "985f540f-8c1a-471a-9ccc-19e1c534bc7e", "mp_id": "mp-2220668", "action_prompt": "Insert a Ca atom in the line between atoms at indices 14 and 13, and the inserted atom must be 5.00 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgTi6N2O11\n_chemical_formula_sum \"Sr2 Mg1 Ti6 N2 O11\"\n_cell_length_a 3.80235431\n_cell_length_b 7.998764460000001\n_cell_length_c 10.69973714\n_cell_angle_alpha 72.97223192\n_cell_angle_beta 89.99766364\n_cell_angle_gamma 76.25787147\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5079539999999998 0.9805419999999999 0.8649310000000001 1.0000\n Sr Sr2 1.0 0.437576 0.121044 0.277374 1.0000\n Mg Mg1 1.0 0.03900600000000033 0.9190199999999993 0.614592 1.0000\n Ti Ti1 1.0 0.10702200000000021 0.7824049999999997 0.142247 1.0000\n Ti Ti2 1.0 0.19232900000000006 0.6115379999999999 0.413444 1.0000\n Ti Ti3 1.0 0.222317 0.552637 0.759479 1.0000\n Ti Ti4 1.0 0.7460670000000001 0.5042449999999997 0.20782700000000004 1.0000\n Ti Ti5 1.0 0.8517579999999999 0.29256599999999966 0.5479040000000001 1.0000\n Ti Ti6 1.0 0.857028 0.282697 0.9640540000000001 1.0000\n N N1 1.0 0.245849 0.504655 0.264419 1.0000\n N N2 1.0 0.8379780000000001 0.32051199999999985 0.125522 1.0000\n O O1 1.0 0.06616 0.863829 0.290717 1.0000\n O O2 1.0 0.153037 0.691029 0.579567 1.0000\n O O3 1.0 0.12224800000000002 0.752926 0.809773 1.0000\n O O4 1.0 0.620576 0.7553089999999997 0.090884 1.0000\n O O5 1.0 0.7202440000000001 0.5559259999999999 0.425122 1.0000\n O O6 1.0 0.7549810000000002 0.48718099999999964 0.781571 1.0000\n O O7 1.0 0.322354 0.35156600000000005 0.558179 1.0000\n O O8 1.0 0.345228 0.30644399999999994 0.907162 1.0000\n O O9 1.0 0.931913 0.13256199999999999 0.449878 1.0000\n O O10 1.0 0.943125 0.109884 0.703204 1.0000\n O O11 1.0 0.982576 0.03149599999999998 0.005417 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgTi6N2O11Ca\n_chemical_formula_sum \"Sr2 Mg1 Ti6 N2 O11 Ca1\"\n_cell_length_a 3.80235431\n_cell_length_b 7.998764460000001\n_cell_length_c 10.69973714\n_cell_angle_alpha 72.97223192\n_cell_angle_beta 89.99766364\n_cell_angle_gamma 76.25787147\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5079539999999998 0.9805419999999999 0.8649310000000001 1.0000\n Sr Sr2 1.0 0.437576 0.121044 0.277374 1.0000\n Mg Mg1 1.0 0.03900600000000033 0.9190199999999993 0.614592 1.0000\n Ti Ti1 1.0 0.10702200000000021 0.7824049999999997 0.142247 1.0000\n Ti Ti2 1.0 0.19232900000000006 0.6115379999999999 0.413444 1.0000\n Ti Ti3 1.0 0.222317 0.552637 0.759479 1.0000\n Ti Ti4 1.0 0.7460670000000001 0.5042449999999997 0.20782700000000004 1.0000\n Ti Ti5 1.0 0.8517579999999999 0.29256599999999966 0.5479040000000001 1.0000\n Ti Ti6 1.0 0.857028 0.282697 0.9640540000000001 1.0000\n N N1 1.0 0.245849 0.504655 0.264419 1.0000\n N N2 1.0 0.8379780000000001 0.32051199999999985 0.125522 1.0000\n O O1 1.0 0.06616 0.863829 0.290717 1.0000\n O O2 1.0 0.153037 0.691029 0.579567 1.0000\n O O3 1.0 0.12224800000000002 0.752926 0.809773 1.0000\n O O4 1.0 0.620576 0.7553089999999997 0.090884 1.0000\n O O5 1.0 0.7202440000000001 0.5559259999999999 0.425122 1.0000\n O O6 1.0 0.7549810000000002 0.48718099999999964 0.781571 1.0000\n O O7 1.0 0.322354 0.35156600000000005 0.558179 1.0000\n O O8 1.0 0.345228 0.30644399999999994 0.907162 1.0000\n O O9 1.0 0.931913 0.13256199999999999 0.449878 1.0000\n O O10 1.0 0.943125 0.109884 0.703204 1.0000\n O O11 1.0 0.982576 0.03149599999999998 0.005417 1.0000\n Ca Ca1 1.0 0.3061310319999999 0.7538053269999999 0.544502959 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "248f4192-c7fe-4368-8884-f91469823473", "mp_id": "mp-758878", "action_prompt": "Insert a Co atom in the line between atoms at indices 26 and 11, and the inserted atom must be 3.88 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe8O3F13\n_chemical_formula_sum \"Li3 Fe8 O3 F13\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe8O3F13Co\n_chemical_formula_sum \"Li3 Fe8 O3 F13 Co1\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n Co Co1 1.0 0.7823393439999999 0.4911920799999999 0.505980952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0453d57d-d9cf-4b64-a9b7-741e9dfe6188", "mp_id": "mp-1175561", "action_prompt": "Insert a Mo atom in the line between atoms at indices 18 and 14, and the inserted atom must be 5.52 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.101485\n_cell_length_b 5.872855\n_cell_length_c 10.069959919999999\n_cell_angle_alpha 105.5057263\n_cell_angle_beta 100.71809932000001\n_cell_angle_gamma 90.36779529\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.248187 0.6192479999999999 0.7457759999999999 1.0000\n Li Li2 1.0 0.007672000000000015 0.258091 0.501265 1.0000\n Li Li3 1.0 0.2546800000000001 0.12460400000000012 0.748262 1.0000\n Li Li4 1.0 0.9923280000000001 0.7419090000000002 0.498735 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li7 1.0 0.7518130000000001 0.380752 0.254224 1.0000\n Li Li8 1.0 0.74532 0.8753960000000001 0.25173799999999996 1.0000\n Li Li9 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.747239 0.871491 0.744881 1.0000\n Mn Mn2 1.0 0.252761 0.128509 0.255119 1.0000\n Co Co1 1.0 0.0003200000000000008 0.7475760000000001 0.0023949999999999996 1.0000\n Co Co2 1.0 0.7277780000000003 0.37540900000000005 0.73875 1.0000\n Co Co3 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Co Co4 1.0 0.272222 0.624591 0.2612499999999999 1.0000\n Co Co5 1.0 0.99968 0.252424 0.997605 1.0000\n O O1 1.0 0.094973 0.932152 0.873556 1.0000\n O O2 1.0 0.870139 0.584257 0.6366129999999999 1.0000\n O O3 1.0 0.10494099999999996 0.4331279999999999 0.8802409999999999 1.0000\n O O4 1.0 0.854519 0.05705599999999995 0.6273319999999999 1.0000\n O O5 1.0 0.35996900000000004 0.304534 0.133625 1.0000\n O O6 1.0 0.35693400000000003 0.831474 0.131535 1.0000\n O O7 1.0 0.60876 0.681327 0.3660029999999999 1.0000\n O O8 1.0 0.594691 0.17008299999999998 0.378399 1.0000\n O O9 1.0 0.39124 0.31867300000000004 0.6339969999999999 1.0000\n O O10 1.0 0.145481 0.942944 0.372668 1.0000\n O O11 1.0 0.405309 0.8299170000000001 0.621601 1.0000\n O O12 1.0 0.129861 0.415743 0.363387 1.0000\n O O13 1.0 0.640031 0.6954660000000001 0.8663749999999999 1.0000\n O O14 1.0 0.643066 0.16852599999999995 0.8684649999999999 1.0000\n O O15 1.0 0.9050270000000002 0.067848 0.126444 1.0000\n O O16 1.0 0.8950590000000003 0.566872 0.11975899999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Mo\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Mo1\"\n_cell_length_a 5.101485\n_cell_length_b 5.872855\n_cell_length_c 10.069959919999999\n_cell_angle_alpha 105.5057263\n_cell_angle_beta 100.71809932000001\n_cell_angle_gamma 90.36779529\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.248187 0.6192479999999999 0.7457759999999999 1.0000\n Li Li2 1.0 0.007672000000000015 0.258091 0.501265 1.0000\n Li Li3 1.0 0.2546800000000001 0.12460400000000012 0.748262 1.0000\n Li Li4 1.0 0.9923280000000001 0.7419090000000002 0.498735 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li7 1.0 0.7518130000000001 0.380752 0.254224 1.0000\n Li Li8 1.0 0.74532 0.8753960000000001 0.25173799999999996 1.0000\n Li Li9 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.747239 0.871491 0.744881 1.0000\n Mn Mn2 1.0 0.252761 0.128509 0.255119 1.0000\n Co Co1 1.0 0.0003200000000000008 0.7475760000000001 0.0023949999999999996 1.0000\n Co Co2 1.0 0.7277780000000003 0.37540900000000005 0.73875 1.0000\n Co Co3 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n Co Co4 1.0 0.272222 0.624591 0.2612499999999999 1.0000\n Co Co5 1.0 0.99968 0.252424 0.997605 1.0000\n O O1 1.0 0.094973 0.932152 0.873556 1.0000\n O O2 1.0 0.870139 0.584257 0.6366129999999999 1.0000\n O O3 1.0 0.10494099999999996 0.4331279999999999 0.8802409999999999 1.0000\n O O4 1.0 0.854519 0.05705599999999995 0.6273319999999999 1.0000\n O O5 1.0 0.35996900000000004 0.304534 0.133625 1.0000\n O O6 1.0 0.35693400000000003 0.831474 0.131535 1.0000\n O O7 1.0 0.60876 0.681327 0.3660029999999999 1.0000\n O O8 1.0 0.594691 0.17008299999999998 0.378399 1.0000\n O O9 1.0 0.39124 0.31867300000000004 0.6339969999999999 1.0000\n O O10 1.0 0.145481 0.942944 0.372668 1.0000\n O O11 1.0 0.405309 0.8299170000000001 0.621601 1.0000\n O O12 1.0 0.129861 0.415743 0.363387 1.0000\n O O13 1.0 0.640031 0.6954660000000001 0.8663749999999999 1.0000\n O O14 1.0 0.643066 0.16852599999999995 0.8684649999999999 1.0000\n O O15 1.0 0.9050270000000002 0.067848 0.126444 1.0000\n O O16 1.0 0.8950590000000003 0.566872 0.11975899999999999 1.0000\n Mo Mo1 1.0 0.240271329 0.588021567 0.3794772809999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fc330f0-a88e-4bc8-9beb-df7c2c1a0446", "mp_id": "mp-1746", "action_prompt": "Insert a S atom in the line between atoms at indices 7 and 10, and the inserted atom must be 0.51 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4F8\n_chemical_formula_sum \"Mg4 F8\"\n_cell_length_a 5.012339\n_cell_length_b 5.012339\n_cell_length_c 5.012339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.339927 0.160073 0.839927 1.0000\n F F2 1.0 0.160073 0.839927 0.339927 1.0000\n F F3 1.0 0.839927 0.339927 0.160073 1.0000\n F F4 1.0 0.6600729999999998 0.6600729999999998 0.6600729999999998 1.0000\n F F5 1.0 0.339927 0.339927 0.339927 1.0000\n F F6 1.0 0.160073 0.6600729999999998 0.839927 1.0000\n F F7 1.0 0.839927 0.160073 0.6600729999999998 1.0000\n F F8 1.0 0.6600729999999998 0.839927 0.160073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4F8S\n_chemical_formula_sum \"Mg4 F8 S1\"\n_cell_length_a 5.012339\n_cell_length_b 5.012339\n_cell_length_c 5.012339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999998 0.0 0.4999999999999998 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.339927 0.160073 0.839927 1.0000\n F F2 1.0 0.160073 0.839927 0.339927 1.0000\n F F3 1.0 0.839927 0.339927 0.160073 1.0000\n F F4 1.0 0.6600729999999998 0.6600729999999998 0.6600729999999998 1.0000\n F F5 1.0 0.339927 0.339927 0.339927 1.0000\n F F6 1.0 0.160073 0.6600729999999998 0.839927 1.0000\n F F7 1.0 0.839927 0.160073 0.6600729999999998 1.0000\n F F8 1.0 0.6600729999999998 0.839927 0.160073 1.0000\n S S1 1.0 0.6944251139999998 0.5645729999999998 0.6600729999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d8f0f5c-c5da-401a-b0d9-e6eb144d52b8", "mp_id": "mp-1223525", "action_prompt": "Insert a Hg atom in the line between atoms at indices 24 and 1, and the inserted atom must be 1.65 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLa7Cu4O16\n_chemical_formula_sum \"K1 La7 Cu4 O16\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLa7Cu4O16Hg\n_chemical_formula_sum \"K1 La7 Cu4 O16 Hg1\"\n_cell_length_a 13.65327428\n_cell_length_b 13.65327428\n_cell_length_c 13.65327428\n_cell_angle_alpha 157.12581394000003\n_cell_angle_beta 157.12581394000003\n_cell_angle_gamma 32.57139708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19699499999999992 0.1969950000000001 0.0 1.0000\n La La1 1.0 0.554686 0.554686 0.0 1.0000\n La La2 1.0 0.05757999999999999 0.05758 0.0 1.0000\n La La3 1.0 0.444442 0.9444419999999999 0.4999999999999998 1.0000\n La La4 1.0 0.9444419999999998 0.44444199999999995 0.4999999999999998 1.0000\n La La5 1.0 0.6946829999999999 0.694683 0.0 1.0000\n La La6 1.0 0.8026579999999995 0.3026579999999999 0.4999999999999998 1.0000\n La La7 1.0 0.3026579999999997 0.8026580000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.12788699999999992 0.627887 0.4999999999999998 1.0000\n Cu Cu2 1.0 0.627887 0.12788699999999992 0.4999999999999998 1.0000\n Cu Cu3 1.0 0.876059 0.876059 0.0 1.0000\n Cu Cu4 1.0 0.3746069999999998 0.3746070000000002 0.0 1.0000\n O O1 1.0 0.37839199999999973 0.8624550000000003 0.0 1.0000\n O O2 1.0 0.8624549999999996 0.37839200000000006 0.0 1.0000\n O O3 1.0 0.37839199999999995 0.37839200000000006 0.515937 1.0000\n O O4 1.0 0.8624549999999996 0.8624550000000003 0.48406299999999985 1.0000\n O O5 1.0 0.6305169999999997 0.6305170000000003 0.508568 1.0000\n O O6 1.0 0.12194899999999985 0.121949 0.4914319999999998 1.0000\n O O7 1.0 0.6305169999999999 0.12194900000000004 0.0 1.0000\n O O8 1.0 0.12194899999999964 0.6305170000000003 0.0 1.0000\n O O9 1.0 0.9672119999999998 0.9672120000000003 0.0 1.0000\n O O10 1.0 0.46053499999999986 0.4605350000000002 0.0 1.0000\n O O11 1.0 0.032385999999999825 0.532386 0.4999999999999998 1.0000\n O O12 1.0 0.5323859999999998 0.0323859999999999 0.4999999999999998 1.0000\n O O13 1.0 0.783525 0.7835250000000001 0.0 1.0000\n O O14 1.0 0.29788899999999996 0.297889 0.0 1.0000\n O O15 1.0 0.21742799999999998 0.717428 0.4999999999999998 1.0000\n O O16 1.0 0.7174280000000001 0.21742799999999993 0.4999999999999998 1.0000\n Hg Hg1 1.0 0.7205942750000002 0.7205942750000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9982517-926e-477f-9182-b20721f4b66f", "mp_id": "mp-1110869", "action_prompt": "Insert a Au atom in the line between atoms at indices 0 and 2, and the inserted atom must be 2.18 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiBiCl6\n_chemical_formula_sum \"K2 Li1 Bi1 Cl6\"\n_cell_length_a 7.45983371\n_cell_length_b 7.45983371\n_cell_length_c 7.45983371\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Li Li1 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.74348 0.25652 0.25652 1.0000\n Cl Cl2 1.0 0.2565200000000003 0.25652 0.74348 1.0000\n Cl Cl3 1.0 0.2565200000000001 0.74348 0.74348 1.0000\n Cl Cl4 1.0 0.2565200000000001 0.74348 0.25652 1.0000\n Cl Cl5 1.0 0.7434800000000001 0.25652 0.74348 1.0000\n Cl Cl6 1.0 0.74348 0.74348 0.25652 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiBiCl6Au\n_chemical_formula_sum \"K2 Li1 Bi1 Cl6 Au1\"\n_cell_length_a 7.45983371\n_cell_length_b 7.45983371\n_cell_length_c 7.45983371\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Li Li1 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.74348 0.25652 0.25652 1.0000\n Cl Cl2 1.0 0.2565200000000003 0.25652 0.74348 1.0000\n Cl Cl3 1.0 0.2565200000000001 0.74348 0.74348 1.0000\n Cl Cl4 1.0 0.2565200000000001 0.74348 0.25652 1.0000\n Cl Cl5 1.0 0.7434800000000001 0.25652 0.74348 1.0000\n Cl Cl6 1.0 0.74348 0.74348 0.25652 1.0000\n Au Au1 1.0 0.6305000000000002 0.6305 0.6305 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eee5a233-86b1-4183-b833-f6b07e271e89", "mp_id": "mp-541646", "action_prompt": "Insert a Ir atom in the line between atoms at indices 13 and 9, and the inserted atom must be 1.68 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Ru4Cl18\n_chemical_formula_sum \"Cs6 Ru4 Cl18\"\n_cell_length_a 7.32403622\n_cell_length_b 7.32402811\n_cell_length_c 17.73420393\n_cell_angle_alpha 89.99982571\n_cell_angle_beta 90.00021655999998\n_cell_angle_gamma 120.00020056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9999999000000003 0.9999998900000002 0.25003448 1.0000\n Cs Cs2 1.0 0.99999998 0.9999999900000002 0.74996381 1.0000\n Cs Cs3 1.0 0.33333269 0.66666681 0.07211281 1.0000\n Cs Cs4 1.0 0.66666546 0.33333467 0.57214342 1.0000\n Cs Cs5 1.0 0.6666652 0.33333478000000005 0.92784557 1.0000\n Cs Cs6 1.0 0.3333327 0.66666717 0.42784952 1.0000\n Ru Ru1 1.0 0.33333149 0.66666753 0.82477998 1.0000\n Ru Ru2 1.0 0.666668 0.3333319 0.32484925 1.0000\n Ru Ru3 1.0 0.6666672399999998 0.33333272 0.17520986 1.0000\n Ru Ru4 1.0 0.33333328000000007 0.6666679900000001 0.67514397 1.0000\n Cl Cl1 1.0 0.50921138 0.01841871 0.25002334 1.0000\n Cl Cl2 1.0 0.49077592 0.5092225 0.74999291 1.0000\n Cl Cl3 1.0 0.018441339999999994 0.50922147 0.74999033 1.0000\n Cl Cl4 1.0 0.98158083 0.49078976 0.25002342 1.0000\n Cl Cl5 1.0 0.50921094 0.4907878600000001 0.25002398 1.0000\n Cl Cl6 1.0 0.49078388 0.98156007 0.74999166 1.0000\n Cl Cl7 1.0 0.81749065 0.6349814 0.09830496 1.0000\n Cl Cl8 1.0 0.18251209 0.81748946 0.59826835 1.0000\n Cl Cl9 1.0 0.6349762399999996 0.8174885 0.59826873 1.0000\n Cl Cl10 1.0 0.36501873 0.18250817 0.09830495 1.0000\n Cl Cl11 1.0 0.8174912199999999 0.18251006 0.09830485 1.0000\n Cl Cl12 1.0 0.1825062199999999 0.36502037 0.9016865 1.0000\n Cl Cl13 1.0 0.18251261000000008 0.81749294 0.90168616 1.0000\n Cl Cl14 1.0 0.18251021999999997 0.36502381000000006 0.59826875 1.0000\n Cl Cl15 1.0 0.6349757799999999 0.8174880100000002 0.90168685 1.0000\n Cl Cl16 1.0 0.36503321999999977 0.18251249 0.40174749 1.0000\n Cl Cl17 1.0 0.81748617 0.63496679 0.40174749 1.0000\n Cl Cl18 1.0 0.8174856 0.18251516000000004 0.4017486 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Ru4Cl18Ir\n_chemical_formula_sum \"Cs6 Ru4 Cl18 Ir1\"\n_cell_length_a 7.32403622\n_cell_length_b 7.32402811\n_cell_length_c 17.73420393\n_cell_angle_alpha 89.99982571\n_cell_angle_beta 90.00021655999998\n_cell_angle_gamma 120.00020056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9999999000000003 0.9999998900000002 0.25003448 1.0000\n Cs Cs2 1.0 0.99999998 0.9999999900000002 0.74996381 1.0000\n Cs Cs3 1.0 0.33333269 0.66666681 0.07211281 1.0000\n Cs Cs4 1.0 0.66666546 0.33333467 0.57214342 1.0000\n Cs Cs5 1.0 0.6666652 0.33333478000000005 0.92784557 1.0000\n Cs Cs6 1.0 0.3333327 0.66666717 0.42784952 1.0000\n Ru Ru1 1.0 0.33333149 0.66666753 0.82477998 1.0000\n Ru Ru2 1.0 0.666668 0.3333319 0.32484925 1.0000\n Ru Ru3 1.0 0.6666672399999998 0.33333272 0.17520986 1.0000\n Ru Ru4 1.0 0.33333328000000007 0.6666679900000001 0.67514397 1.0000\n Cl Cl1 1.0 0.50921138 0.01841871 0.25002334 1.0000\n Cl Cl2 1.0 0.49077592 0.5092225 0.74999291 1.0000\n Cl Cl3 1.0 0.018441339999999994 0.50922147 0.74999033 1.0000\n Cl Cl4 1.0 0.98158083 0.49078976 0.25002342 1.0000\n Cl Cl5 1.0 0.50921094 0.4907878600000001 0.25002398 1.0000\n Cl Cl6 1.0 0.49078388 0.98156007 0.74999166 1.0000\n Cl Cl7 1.0 0.81749065 0.6349814 0.09830496 1.0000\n Cl Cl8 1.0 0.18251209 0.81748946 0.59826835 1.0000\n Cl Cl9 1.0 0.6349762399999996 0.8174885 0.59826873 1.0000\n Cl Cl10 1.0 0.36501873 0.18250817 0.09830495 1.0000\n Cl Cl11 1.0 0.8174912199999999 0.18251006 0.09830485 1.0000\n Cl Cl12 1.0 0.1825062199999999 0.36502037 0.9016865 1.0000\n Cl Cl13 1.0 0.18251261000000008 0.81749294 0.90168616 1.0000\n Cl Cl14 1.0 0.18251021999999997 0.36502381000000006 0.59826875 1.0000\n Cl Cl15 1.0 0.6349757799999999 0.8174880100000002 0.90168685 1.0000\n Cl Cl16 1.0 0.36503321999999977 0.18251249 0.40174749 1.0000\n Cl Cl17 1.0 0.81748617 0.63496679 0.40174749 1.0000\n Cl Cl18 1.0 0.8174856 0.18251516000000004 0.4017486 1.0000\n Ir Ir1 1.0 0.8648962710000001 0.5224478414 0.326545119 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "830f4262-aded-4e2a-a456-037157451c60", "mp_id": "mp-1227353", "action_prompt": "Insert a Pr atom in the line between atoms at indices 7 and 2, and the inserted atom must be 1.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Ni2Sn4Pt2\n_chemical_formula_sum \"Ce4 Ni2 Sn4 Pt2\"\n_cell_length_a 4.577046\n_cell_length_b 7.381462\n_cell_length_c 7.916191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.484064 0.55337 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.984064 0.44662999999999986 1.0000\n Ce Ce3 1.0 0.0 0.512642 0.9452709999999996 1.0000\n Ce Ce4 1.0 0.0 0.012642 0.05472899999999998 1.0000\n Ni Ni1 1.0 0.0 0.793107 0.662368 1.0000\n Ni Ni2 1.0 0.0 0.293107 0.337632 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.31674899999999995 0.174882 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8167489999999996 0.825118 1.0000\n Sn Sn3 1.0 0.0 0.675572 0.34571999999999986 1.0000\n Sn Sn4 1.0 0.0 0.175572 0.6542799999999996 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.217866 0.8402709999999997 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.7178659999999997 0.15972899999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Ni2Sn4Pt2Pr\n_chemical_formula_sum \"Ce4 Ni2 Sn4 Pt2 Pr1\"\n_cell_length_a 4.577046\n_cell_length_b 7.381462\n_cell_length_c 7.916191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.484064 0.55337 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.984064 0.44662999999999986 1.0000\n Ce Ce3 1.0 0.0 0.512642 0.9452709999999996 1.0000\n Ce Ce4 1.0 0.0 0.012642 0.05472899999999998 1.0000\n Ni Ni1 1.0 0.0 0.793107 0.662368 1.0000\n Ni Ni2 1.0 0.0 0.293107 0.337632 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.31674899999999995 0.174882 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8167489999999996 0.825118 1.0000\n Sn Sn3 1.0 0.0 0.675572 0.34571999999999986 1.0000\n Sn Sn4 1.0 0.0 0.175572 0.6542799999999996 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.217866 0.8402709999999997 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.7178659999999997 0.15972899999999993 1.0000\n Pr Pr1 1.0 0.31799999999999995 0.7060540519999997 0.868853692 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c24356ec-d184-4f66-8af9-7f2760489b0b", "mp_id": "mp-26157", "action_prompt": "Insert a Pa atom in the line between atoms at indices 42 and 70, and the inserted atom must be 6.09 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Sb4P16O48\n_chemical_formula_sum \"Li4 Sb4 P16 O48\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Sb4P16O48Pa\n_chemical_formula_sum \"Li4 Sb4 P16 O48 Pa1\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n Pa Pa1 1.0 0.389522735 0.821701535 0.21889738000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b07c1f2b-2741-4c68-8989-5582e3587bef", "mp_id": "mp-1520897", "action_prompt": "Insert a K atom in the line between atoms at indices 2 and 3, and the inserted atom must be 3.86 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2CrBiO6\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2CrBiO6K\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6 K1\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n K K1 1.0 0.22799999999999998 0.22799999999999984 0.22799999999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9007f66b-c85f-4466-8e75-68377e807d96", "mp_id": "mp-755481", "action_prompt": "Insert a Nh atom in the line between atoms at indices 2 and 14, and the inserted atom must be 2.61 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cl4O12\n_chemical_formula_sum \"Ca2 Cl4 O12\"\n_cell_length_a 6.71155429\n_cell_length_b 6.711554289999999\n_cell_length_c 7.68956939\n_cell_angle_alpha 58.98193461999998\n_cell_angle_beta 58.98193461999998\n_cell_angle_gamma 67.75361514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8368581 0.1631419 0.25 1.0000\n Ca Ca2 1.0 0.1631419000000001 0.8368580999999999 0.75 1.0000\n Cl Cl1 1.0 0.70216623 0.69441052 0.8108079600000001 1.0000\n Cl Cl2 1.0 0.6944105200000001 0.70216623 0.31080796 1.0000\n Cl Cl3 1.0 0.3055894800000001 0.29783376999999994 0.68919204 1.0000\n Cl Cl4 1.0 0.29783376999999994 0.3055894799999999 0.18919204000000006 1.0000\n O O1 1.0 0.81398825 0.9142686599999998 0.65532219 1.0000\n O O2 1.0 0.44566383 0.77000351 0.91121395 1.0000\n O O3 1.0 0.7911677499999998 0.5857758499999999 0.9887633300000003 1.0000\n O O4 1.0 0.9142686599999998 0.81398825 0.15532219 1.0000\n O O5 1.0 0.77000351 0.4456638299999999 0.41121395 1.0000\n O O6 1.0 0.5857758500000002 0.79116775 0.4887633300000001 1.0000\n O O7 1.0 0.41422415000000007 0.20883224999999997 0.51123667 1.0000\n O O8 1.0 0.22999649000000005 0.5543361699999999 0.58878605 1.0000\n O O9 1.0 0.08573133999999988 0.18601174999999992 0.8446778100000002 1.0000\n O O10 1.0 0.20883225000000002 0.41422415 0.011236670000000004 1.0000\n O O11 1.0 0.55433617 0.22999649 0.08878605 1.0000\n O O12 1.0 0.18601174999999998 0.08573133999999996 0.3446778100000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cl4O12Nh\n_chemical_formula_sum \"Ca2 Cl4 O12 Nh1\"\n_cell_length_a 6.71155429\n_cell_length_b 6.711554289999999\n_cell_length_c 7.68956939\n_cell_angle_alpha 58.98193461999998\n_cell_angle_beta 58.98193461999998\n_cell_angle_gamma 67.75361514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8368581 0.1631419 0.25 1.0000\n Ca Ca2 1.0 0.1631419000000001 0.8368580999999999 0.75 1.0000\n Cl Cl1 1.0 0.70216623 0.69441052 0.8108079600000001 1.0000\n Cl Cl2 1.0 0.6944105200000001 0.70216623 0.31080796 1.0000\n Cl Cl3 1.0 0.3055894800000001 0.29783376999999994 0.68919204 1.0000\n Cl Cl4 1.0 0.29783376999999994 0.3055894799999999 0.18919204000000006 1.0000\n O O1 1.0 0.81398825 0.9142686599999998 0.65532219 1.0000\n O O2 1.0 0.44566383 0.77000351 0.91121395 1.0000\n O O3 1.0 0.7911677499999998 0.5857758499999999 0.9887633300000003 1.0000\n O O4 1.0 0.9142686599999998 0.81398825 0.15532219 1.0000\n O O5 1.0 0.77000351 0.4456638299999999 0.41121395 1.0000\n O O6 1.0 0.5857758500000002 0.79116775 0.4887633300000001 1.0000\n O O7 1.0 0.41422415000000007 0.20883224999999997 0.51123667 1.0000\n O O8 1.0 0.22999649000000005 0.5543361699999999 0.58878605 1.0000\n O O9 1.0 0.08573133999999988 0.18601174999999992 0.8446778100000002 1.0000\n O O10 1.0 0.20883225000000002 0.41422415 0.011236670000000004 1.0000\n O O11 1.0 0.55433617 0.22999649 0.08878605 1.0000\n O O12 1.0 0.18601174999999998 0.08573133999999996 0.3446778100000001 1.0000\n Nh Nh1 1.0 0.43956496686 0.47783264398 0.8252365161000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aada9d18-92b4-43d7-8950-1a567f29af21", "mp_id": "mp-781738", "action_prompt": "Insert a Lu atom in the line between atoms at indices 22 and 16, and the inserted atom must be 6.08 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12V4B8S2O32\n_chemical_formula_sum \"Na12 V4 B8 S2 O32\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12V4B8S2O32Lu\n_chemical_formula_sum \"Na12 V4 B8 S2 O32 Lu1\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n Lu Lu1 1.0 0.5438598579999998 0.31017778300000004 0.5438598579999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2ca54ce-a80f-4f66-b555-2af6d0f336e7", "mp_id": "mp-2227841", "action_prompt": "Insert a Fl atom in the line between atoms at indices 12 and 6, and the inserted atom must be 2.44 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm2MgV2O8\n_chemical_formula_sum \"Tm2 Mg1 V2 O8\"\n_cell_length_a 6.01689922\n_cell_length_b 6.01689898\n_cell_length_c 6.16204598\n_cell_angle_alpha 106.12743468\n_cell_angle_beta 106.12742743000001\n_cell_angle_gamma 115.30210931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.129949 0.870051 0.24999999999999994 1.0000\n Tm Tm2 1.0 0.8462969999999999 0.15370300000000003 0.75 1.0000\n Mg Mg1 1.0 0.14004500000000003 0.859955 0.75 1.0000\n V V1 1.0 0.407046 0.592954 0.75 1.0000\n V V2 1.0 0.621156 0.378844 0.24999999999999994 1.0000\n O O1 1.0 0.812551 0.748751 0.4605 1.0000\n O O2 1.0 0.3662830000000001 0.8105390000000001 0.58585 1.0000\n O O3 1.0 0.770679 0.813126 0.9337429999999999 1.0000\n O O4 1.0 0.8078749999999999 0.39404599999999995 0.06423599999999999 1.0000\n O O5 1.0 0.605954 0.192125 0.43576399999999993 1.0000\n O O6 1.0 0.18687399999999998 0.22932100000000002 0.5662569999999999 1.0000\n O O7 1.0 0.18946099999999996 0.633717 0.91415 1.0000\n O O8 1.0 0.25124899999999994 0.18744899999999998 0.0395 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm2MgV2O8Fl\n_chemical_formula_sum \"Tm2 Mg1 V2 O8 Fl1\"\n_cell_length_a 6.01689922\n_cell_length_b 6.01689898\n_cell_length_c 6.16204598\n_cell_angle_alpha 106.12743468\n_cell_angle_beta 106.12742743000001\n_cell_angle_gamma 115.30210931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.129949 0.870051 0.24999999999999994 1.0000\n Tm Tm2 1.0 0.8462969999999999 0.15370300000000003 0.75 1.0000\n Mg Mg1 1.0 0.14004500000000003 0.859955 0.75 1.0000\n V V1 1.0 0.407046 0.592954 0.75 1.0000\n V V2 1.0 0.621156 0.378844 0.24999999999999994 1.0000\n O O1 1.0 0.812551 0.748751 0.4605 1.0000\n O O2 1.0 0.3662830000000001 0.8105390000000001 0.58585 1.0000\n O O3 1.0 0.770679 0.813126 0.9337429999999999 1.0000\n O O4 1.0 0.8078749999999999 0.39404599999999995 0.06423599999999999 1.0000\n O O5 1.0 0.605954 0.192125 0.43576399999999993 1.0000\n O O6 1.0 0.18687399999999998 0.22932100000000002 0.5662569999999999 1.0000\n O O7 1.0 0.18946099999999996 0.633717 0.91415 1.0000\n O O8 1.0 0.25124899999999994 0.18744899999999998 0.0395 1.0000\n Fl Fl1 1.0 0.322915182 0.57563407 0.37987604999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16d1c052-dd79-4822-9639-562e2b027a4b", "mp_id": "mp-1027815", "action_prompt": "Insert a Au atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.36 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Co\n_chemical_formula_sum \"K1 Mg14 Co1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14CoAu\n_chemical_formula_sum \"K1 Mg14 Co1 Au1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n Au Au1 1.0 0.7851115680400002 0.21982150432000006 0.43401650223999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20a3ca3f-8869-49c6-b2e9-cff8311bd396", "mp_id": "mp-1021697", "action_prompt": "Insert a Te atom in the line between atoms at indices 13 and 6, and the inserted atom must be 2.63 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Ti2V2\n_chemical_formula_sum \"Mg12 Ti2 V2\"\n_cell_length_a 5.016739\n_cell_length_b 6.090405\n_cell_length_c 10.871319\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.251584 0.41865699999999995 1.0000\n Mg Mg2 1.0 0.0 0.748416 0.41865699999999995 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.751556 0.08786599999999999 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.248444 0.08786599999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.32501699999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.3266 1.0000\n Mg Mg7 1.0 0.0 0.7515839999999999 0.918657 1.0000\n Mg Mg8 1.0 0.0 0.248416 0.918657 1.0000\n Mg Mg9 1.0 0.49999999999999994 0.251556 0.587866 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.748444 0.587866 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.49999999999999994 0.8250169999999999 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.8266 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.168436 1.0000\n Ti Ti2 1.0 0.0 0.0 0.668436 1.0000\n V V1 1.0 0.0 0.0 0.166897 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.666897 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Ti2V2Te\n_chemical_formula_sum \"Mg12 Ti2 V2 Te1\"\n_cell_length_a 5.016739\n_cell_length_b 6.090405\n_cell_length_c 10.871319\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.251584 0.41865699999999995 1.0000\n Mg Mg2 1.0 0.0 0.748416 0.41865699999999995 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.751556 0.08786599999999999 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.248444 0.08786599999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.32501699999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.3266 1.0000\n Mg Mg7 1.0 0.0 0.7515839999999999 0.918657 1.0000\n Mg Mg8 1.0 0.0 0.248416 0.918657 1.0000\n Mg Mg9 1.0 0.49999999999999994 0.251556 0.587866 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.748444 0.587866 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.49999999999999994 0.8250169999999999 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.8266 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.168436 1.0000\n Ti Ti2 1.0 0.0 0.0 0.668436 1.0000\n V V1 1.0 0.0 0.0 0.166897 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.666897 1.0000\n Te Te1 1.0 0.0 0.37128249599999996 0.792045174 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49bea961-f45e-4541-88be-42020f13ca9c", "mp_id": "mp-1202826", "action_prompt": "Insert a Fm atom in the line between atoms at indices 4 and 20, and the inserted atom must be 2.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd8U4S20\n_chemical_formula_sum \"Gd8 U4 S20\"\n_cell_length_a 7.4439669\n_cell_length_b 8.00870386\n_cell_length_c 11.77541072\n_cell_angle_alpha 89.99970638999999\n_cell_angle_beta 89.99995996999999\n_cell_angle_gamma 89.99990333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.51611344 0.9990652800000001 0.8218276 1.0000\n Gd Gd2 1.0 0.98359876 0.50101845 0.32151484 1.0000\n Gd Gd3 1.0 0.48388157 0.49907011 0.17817088 1.0000\n Gd Gd4 1.0 0.01639871 0.00101073 0.67848385 1.0000\n Gd Gd5 1.0 0.48360364 0.0010135700000000007 0.17849291 1.0000\n Gd Gd6 1.0 0.01612015 0.4990727500000002 0.67817528 1.0000\n Gd Gd7 1.0 0.51640346 0.50101905 0.8215095000000001 1.0000\n Gd Gd8 1.0 0.9838820099999999 0.9990684500000001 0.32182686 1.0000\n U U1 1.0 0.07537721 0.25004937 0.99015748 1.0000\n U U2 1.0 0.42462173 0.25004081 0.49016521 1.0000\n U U3 1.0 0.9246202199999999 0.75004085 0.00983809 1.0000\n U U4 1.0 0.57538125 0.75004242 0.50983294 1.0000\n S S1 1.0 0.83933662 0.45697793000000014 0.09947896 1.0000\n S S2 1.0 0.66029647 0.04254655 0.59998386 1.0000\n S S3 1.0 0.16065334 0.9569803900000003 0.9005176400000001 1.0000\n S S4 1.0 0.33970025 0.54254721 0.40001082 1.0000\n S S5 1.0 0.16031086 0.54255925 0.9000248000000001 1.0000\n S S6 1.0 0.33933573999999994 0.95698074 0.40052290000000007 1.0000\n S S7 1.0 0.8396971 0.04256413 0.09998422 1.0000\n S S8 1.0 0.66066472 0.45697107000000015 0.59947685 1.0000\n S S9 1.0 0.82703692 0.25037329 0.81464744 1.0000\n S S10 1.0 0.67296486 0.25038046 0.31464932 1.0000\n S S11 1.0 0.17296284 0.75037512 0.18535326 1.0000\n S S12 1.0 0.32703504 0.7503806400000004 0.6853522 1.0000\n S S13 1.0 0.4599349 0.24990591 0.99981711 1.0000\n S S14 1.0 0.04006604 0.24990678 0.49981646 1.0000\n S S15 1.0 0.54006189 0.74991032 0.00018316 1.0000\n S S16 1.0 0.95993592 0.74990521 0.50018328 1.0000\n S S17 1.0 0.20148366 0.25005666 0.21622177 1.0000\n S S18 1.0 0.29851512 0.25005733 0.71622762 1.0000\n S S19 1.0 0.79851538 0.75005363 0.78377958 1.0000\n S S20 1.0 0.70148819 0.75005354 0.28377331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd8U4S20Fm\n_chemical_formula_sum \"Gd8 U4 S20 Fm1\"\n_cell_length_a 7.4439669\n_cell_length_b 8.00870386\n_cell_length_c 11.77541072\n_cell_angle_alpha 89.99970638999999\n_cell_angle_beta 89.99995996999999\n_cell_angle_gamma 89.99990333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.51611344 0.9990652800000001 0.8218276 1.0000\n Gd Gd2 1.0 0.98359876 0.50101845 0.32151484 1.0000\n Gd Gd3 1.0 0.48388157 0.49907011 0.17817088 1.0000\n Gd Gd4 1.0 0.01639871 0.00101073 0.67848385 1.0000\n Gd Gd5 1.0 0.48360364 0.0010135700000000007 0.17849291 1.0000\n Gd Gd6 1.0 0.01612015 0.4990727500000002 0.67817528 1.0000\n Gd Gd7 1.0 0.51640346 0.50101905 0.8215095000000001 1.0000\n Gd Gd8 1.0 0.9838820099999999 0.9990684500000001 0.32182686 1.0000\n U U1 1.0 0.07537721 0.25004937 0.99015748 1.0000\n U U2 1.0 0.42462173 0.25004081 0.49016521 1.0000\n U U3 1.0 0.9246202199999999 0.75004085 0.00983809 1.0000\n U U4 1.0 0.57538125 0.75004242 0.50983294 1.0000\n S S1 1.0 0.83933662 0.45697793000000014 0.09947896 1.0000\n S S2 1.0 0.66029647 0.04254655 0.59998386 1.0000\n S S3 1.0 0.16065334 0.9569803900000003 0.9005176400000001 1.0000\n S S4 1.0 0.33970025 0.54254721 0.40001082 1.0000\n S S5 1.0 0.16031086 0.54255925 0.9000248000000001 1.0000\n S S6 1.0 0.33933573999999994 0.95698074 0.40052290000000007 1.0000\n S S7 1.0 0.8396971 0.04256413 0.09998422 1.0000\n S S8 1.0 0.66066472 0.45697107000000015 0.59947685 1.0000\n S S9 1.0 0.82703692 0.25037329 0.81464744 1.0000\n S S10 1.0 0.67296486 0.25038046 0.31464932 1.0000\n S S11 1.0 0.17296284 0.75037512 0.18535326 1.0000\n S S12 1.0 0.32703504 0.7503806400000004 0.6853522 1.0000\n S S13 1.0 0.4599349 0.24990591 0.99981711 1.0000\n S S14 1.0 0.04006604 0.24990678 0.49981646 1.0000\n S S15 1.0 0.54006189 0.74991032 0.00018316 1.0000\n S S16 1.0 0.95993592 0.74990521 0.50018328 1.0000\n S S17 1.0 0.20148366 0.25005666 0.21622177 1.0000\n S S18 1.0 0.29851512 0.25005733 0.71622762 1.0000\n S S19 1.0 0.79851538 0.75005363 0.78377958 1.0000\n S S20 1.0 0.70148819 0.75005354 0.28377331 1.0000\n Fm Fm1 1.0 0.5986537888 0.08454907620000005 0.39160467754999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "117bb183-bf0f-43f3-a9a0-ba3fd358c924", "mp_id": "mp-1041071", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 29, and the inserted atom must be 3.11 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Co8P8O32\n_chemical_formula_sum \"Mg4 Co8 P8 O32\"\n_cell_length_a 8.79836301\n_cell_length_b 8.79836301\n_cell_length_c 16.47690147\n_cell_angle_alpha 60.88531827999999\n_cell_angle_beta 60.88531827999999\n_cell_angle_gamma 33.58185604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7329790000000004 0.81884 0.124369 1.0000\n Mg Mg2 1.0 0.1811599999999999 0.2670210000000001 0.375631 1.0000\n Mg Mg3 1.0 0.8188399999999998 0.732979 0.624369 1.0000\n Mg Mg4 1.0 0.26702099999999995 0.18116000000000002 0.875631 1.0000\n Co Co1 1.0 0.569325 0.670643 0.034564 1.0000\n Co Co2 1.0 0.3293569999999999 0.43067500000000003 0.465436 1.0000\n Co Co3 1.0 0.43067499999999986 0.329357 0.965436 1.0000\n Co Co4 1.0 0.0 0.0 0.0 1.0000\n Co Co5 1.0 0.6706430000000001 0.569325 0.534564 1.0000\n Co Co6 1.0 0.6934370000000001 0.306563 0.7499999999999999 1.0000\n Co Co7 1.0 0.3065629999999999 0.693437 0.25 1.0000\n Co Co8 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.367237 0.426813 0.143398 1.0000\n P P2 1.0 0.7880750000000004 0.888395 0.38984 1.0000\n P P3 1.0 0.6327630000000001 0.5731869999999999 0.8566020000000001 1.0000\n P P4 1.0 0.8883949999999999 0.788075 0.88984 1.0000\n P P5 1.0 0.42681300000000005 0.36723700000000004 0.6433979999999999 1.0000\n P P6 1.0 0.573187 0.632763 0.356602 1.0000\n P P7 1.0 0.21192500000000009 0.11160500000000001 0.61016 1.0000\n P P8 1.0 0.11160500000000002 0.211925 0.11015999999999998 1.0000\n O O1 1.0 0.9068 0.31220999999999993 0.8988300000000001 1.0000\n O O2 1.0 0.344786 0.162117 0.081941 1.0000\n O O3 1.0 0.3122100000000003 0.9068 0.39883 1.0000\n O O4 1.0 0.9001000000000002 0.841183 0.460726 1.0000\n O O5 1.0 0.3999930000000002 0.772442 0.932511 1.0000\n O O6 1.0 0.9401509999999995 0.8721540000000001 0.28958199999999995 1.0000\n O O7 1.0 0.158817 0.0999 0.039274 1.0000\n O O8 1.0 0.1756079999999999 0.4680230000000001 0.899368 1.0000\n O O9 1.0 0.09989999999999996 0.15881700000000004 0.539274 1.0000\n O O10 1.0 0.8378830000000003 0.655214 0.418059 1.0000\n O O11 1.0 0.535225 0.48558100000000015 0.852848 1.0000\n O O12 1.0 0.285088 0.337765 0.737207 1.0000\n O O13 1.0 0.6552139999999999 0.837883 0.918059 1.0000\n O O14 1.0 0.4680230000000001 0.175608 0.399368 1.0000\n O O15 1.0 0.0932 0.68779 0.10117 1.0000\n O O16 1.0 0.46477499999999994 0.514419 0.147152 1.0000\n O O17 1.0 0.33776500000000015 0.285088 0.237207 1.0000\n O O18 1.0 0.8411829999999999 0.9001 0.9607259999999999 1.0000\n O O19 1.0 0.48558099999999993 0.535225 0.352848 1.0000\n O O20 1.0 0.7149120000000001 0.662235 0.262793 1.0000\n O O21 1.0 0.5319770000000001 0.8243919999999999 0.600632 1.0000\n O O22 1.0 0.7724419999999999 0.399993 0.432511 1.0000\n O O23 1.0 0.8243920000000002 0.531977 0.100632 1.0000\n O O24 1.0 0.8721540000000001 0.940151 0.789582 1.0000\n O O25 1.0 0.16211699999999996 0.3447860000000001 0.5819409999999999 1.0000\n O O26 1.0 0.68779 0.09320000000000007 0.6011699999999999 1.0000\n O O27 1.0 0.662235 0.714912 0.762793 1.0000\n O O28 1.0 0.22755799999999993 0.600007 0.567489 1.0000\n O O29 1.0 0.6000070000000002 0.227558 0.067489 1.0000\n O O30 1.0 0.127846 0.059849000000000006 0.210418 1.0000\n O O31 1.0 0.05984899999999998 0.12784600000000002 0.710418 1.0000\n O O32 1.0 0.514419 0.46477500000000005 0.647152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Co8P8O32Sn\n_chemical_formula_sum \"Mg4 Co8 P8 O32 Sn1\"\n_cell_length_a 8.79836301\n_cell_length_b 8.79836301\n_cell_length_c 16.47690147\n_cell_angle_alpha 60.88531827999999\n_cell_angle_beta 60.88531827999999\n_cell_angle_gamma 33.58185604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7329790000000004 0.81884 0.124369 1.0000\n Mg Mg2 1.0 0.1811599999999999 0.2670210000000001 0.375631 1.0000\n Mg Mg3 1.0 0.8188399999999998 0.732979 0.624369 1.0000\n Mg Mg4 1.0 0.26702099999999995 0.18116000000000002 0.875631 1.0000\n Co Co1 1.0 0.569325 0.670643 0.034564 1.0000\n Co Co2 1.0 0.3293569999999999 0.43067500000000003 0.465436 1.0000\n Co Co3 1.0 0.43067499999999986 0.329357 0.965436 1.0000\n Co Co4 1.0 0.0 0.0 0.0 1.0000\n Co Co5 1.0 0.6706430000000001 0.569325 0.534564 1.0000\n Co Co6 1.0 0.6934370000000001 0.306563 0.7499999999999999 1.0000\n Co Co7 1.0 0.3065629999999999 0.693437 0.25 1.0000\n Co Co8 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.367237 0.426813 0.143398 1.0000\n P P2 1.0 0.7880750000000004 0.888395 0.38984 1.0000\n P P3 1.0 0.6327630000000001 0.5731869999999999 0.8566020000000001 1.0000\n P P4 1.0 0.8883949999999999 0.788075 0.88984 1.0000\n P P5 1.0 0.42681300000000005 0.36723700000000004 0.6433979999999999 1.0000\n P P6 1.0 0.573187 0.632763 0.356602 1.0000\n P P7 1.0 0.21192500000000009 0.11160500000000001 0.61016 1.0000\n P P8 1.0 0.11160500000000002 0.211925 0.11015999999999998 1.0000\n O O1 1.0 0.9068 0.31220999999999993 0.8988300000000001 1.0000\n O O2 1.0 0.344786 0.162117 0.081941 1.0000\n O O3 1.0 0.3122100000000003 0.9068 0.39883 1.0000\n O O4 1.0 0.9001000000000002 0.841183 0.460726 1.0000\n O O5 1.0 0.3999930000000002 0.772442 0.932511 1.0000\n O O6 1.0 0.9401509999999995 0.8721540000000001 0.28958199999999995 1.0000\n O O7 1.0 0.158817 0.0999 0.039274 1.0000\n O O8 1.0 0.1756079999999999 0.4680230000000001 0.899368 1.0000\n O O9 1.0 0.09989999999999996 0.15881700000000004 0.539274 1.0000\n O O10 1.0 0.8378830000000003 0.655214 0.418059 1.0000\n O O11 1.0 0.535225 0.48558100000000015 0.852848 1.0000\n O O12 1.0 0.285088 0.337765 0.737207 1.0000\n O O13 1.0 0.6552139999999999 0.837883 0.918059 1.0000\n O O14 1.0 0.4680230000000001 0.175608 0.399368 1.0000\n O O15 1.0 0.0932 0.68779 0.10117 1.0000\n O O16 1.0 0.46477499999999994 0.514419 0.147152 1.0000\n O O17 1.0 0.33776500000000015 0.285088 0.237207 1.0000\n O O18 1.0 0.8411829999999999 0.9001 0.9607259999999999 1.0000\n O O19 1.0 0.48558099999999993 0.535225 0.352848 1.0000\n O O20 1.0 0.7149120000000001 0.662235 0.262793 1.0000\n O O21 1.0 0.5319770000000001 0.8243919999999999 0.600632 1.0000\n O O22 1.0 0.7724419999999999 0.399993 0.432511 1.0000\n O O23 1.0 0.8243920000000002 0.531977 0.100632 1.0000\n O O24 1.0 0.8721540000000001 0.940151 0.789582 1.0000\n O O25 1.0 0.16211699999999996 0.3447860000000001 0.5819409999999999 1.0000\n O O26 1.0 0.68779 0.09320000000000007 0.6011699999999999 1.0000\n O O27 1.0 0.662235 0.714912 0.762793 1.0000\n O O28 1.0 0.22755799999999993 0.600007 0.567489 1.0000\n O O29 1.0 0.6000070000000002 0.227558 0.067489 1.0000\n O O30 1.0 0.127846 0.059849000000000006 0.210418 1.0000\n O O31 1.0 0.05984899999999998 0.12784600000000002 0.710418 1.0000\n O O32 1.0 0.514419 0.46477500000000005 0.647152 1.0000\n Sn Sn1 1.0 0.6783595480000003 0.664378826 0.19026297 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc2799a6-6b7f-44b4-a585-d21416855f96", "mp_id": "mp-1105286", "action_prompt": "Insert a Ti atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.43 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu9Pd6\n_chemical_formula_sum \"Eu9 Pd6\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu9Pd6Ti\n_chemical_formula_sum \"Eu9 Pd6 Ti1\"\n_cell_length_a 7.82315942\n_cell_length_b 7.82313956\n_cell_length_c 7.823093980000001\n_cell_angle_alpha 71.56246473\n_cell_angle_beta 71.56151988\n_cell_angle_gamma 71.56088198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49999888000000003 0.4999981799999998 0.49999911 1.0000\n Eu Eu2 1.0 0.70348767 0.70348594 0.70348061 1.0000\n Eu Eu3 1.0 0.2965101500000001 0.2965135699999999 0.2965170300000002 1.0000\n Eu Eu4 1.0 0.16432304999999992 0.8940362299999999 0.6608821500000003 1.0000\n Eu Eu5 1.0 0.89403523 0.6608587299999996 0.16433786000000009 1.0000\n Eu Eu6 1.0 0.66086599 0.16433245999999993 0.8940251000000002 1.0000\n Eu Eu7 1.0 0.8356861600000003 0.10596323 0.33911316 1.0000\n Eu Eu8 1.0 0.1059678800000001 0.33913520999999985 0.8356669 1.0000\n Eu Eu9 1.0 0.33913264 0.83567283 0.10597466000000004 1.0000\n Pd Pd1 1.0 0.54241371 0.9118818099999997 0.3480762000000001 1.0000\n Pd Pd2 1.0 0.9118667300000002 0.34805369999999985 0.54241864 1.0000\n Pd Pd3 1.0 0.3480644800000002 0.5424332899999996 0.9118878400000003 1.0000\n Pd Pd4 1.0 0.4575738200000001 0.0881352399999999 0.6519198200000004 1.0000\n Pd Pd5 1.0 0.08814442999999998 0.65193008 0.4575737200000001 1.0000\n Pd Pd6 1.0 0.65192818 0.45756550999999984 0.08812621 1.0000\n Ti Ti1 1.0 0.63192398104 0.3451424446499998 0.43677093165 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40278a35-9225-4a8e-801c-a4554c9ff2fb", "mp_id": "mp-557500", "action_prompt": "Insert a Kr atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.41 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNiP2S6\n_chemical_formula_sum \"Li1 Ni1 P2 S6\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNiP2S6Kr\n_chemical_formula_sum \"Li1 Ni1 P2 S6 Kr1\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n Kr Kr1 1.0 0.30026705600000003 0.16766824800000005 0.49930615199999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "601350e7-ca87-434d-815a-2a55c60a2d47", "mp_id": "mp-2230050", "action_prompt": "Insert a Cr atom in the line between atoms at indices 7 and 0, and the inserted atom must be 1.71 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O6F6\n_chemical_formula_sum \"Mg1 Fe6 O6 F6\"\n_cell_length_a 5.29770932\n_cell_length_b 5.34074208\n_cell_length_c 8.859214550000003\n_cell_angle_alpha 87.20145085000001\n_cell_angle_beta 92.1387507\n_cell_angle_gamma 89.35857335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.453087 0.990876 0.007023 1.0000\n Fe Fe1 1.0 0.9399279999999999 0.9354490000000002 0.978458 1.0000\n Fe Fe2 1.0 0.9480739999999999 0.9259230000000002 0.328641 1.0000\n Fe Fe3 1.0 0.151558 0.053882000000000006 0.640392 1.0000\n Fe Fe4 1.0 0.606468 0.4445450000000001 0.174125 1.0000\n Fe Fe5 1.0 0.465794 0.525109 0.826741 1.0000\n Fe Fe6 1.0 0.468688 0.575571 0.490737 1.0000\n O O1 1.0 0.23394599999999993 0.85494 0.473321 1.0000\n O O2 1.0 0.21226199999999998 0.8839820000000003 0.8316189999999998 1.0000\n O O3 1.0 0.307915 0.365665 0.643329 1.0000\n O O4 1.0 0.659658 0.6718420000000002 0.005958 1.0000\n O O5 1.0 0.73225 0.6426630000000001 0.338299 1.0000\n O O6 1.0 0.765826 0.12117100000000003 0.16247099999999998 1.0000\n F F1 1.0 0.20307599999999998 0.853052 0.162496 1.0000\n F F2 1.0 0.30317599999999995 0.324736 0.026165 1.0000\n F F3 1.0 0.339067 0.3673460000000001 0.323355 1.0000\n F F4 1.0 0.6892879999999999 0.688638 0.6528589999999999 1.0000\n F F5 1.0 0.686243 0.166749 0.856066 1.0000\n F F6 1.0 0.847587 0.135643 0.49937799999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O6F6Cr\n_chemical_formula_sum \"Mg1 Fe6 O6 F6 Cr1\"\n_cell_length_a 5.29770932\n_cell_length_b 5.34074208\n_cell_length_c 8.859214550000003\n_cell_angle_alpha 87.20145085000001\n_cell_angle_beta 92.1387507\n_cell_angle_gamma 89.35857335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.453087 0.990876 0.007023 1.0000\n Fe Fe1 1.0 0.9399279999999999 0.9354490000000002 0.978458 1.0000\n Fe Fe2 1.0 0.9480739999999999 0.9259230000000002 0.328641 1.0000\n Fe Fe3 1.0 0.151558 0.053882000000000006 0.640392 1.0000\n Fe Fe4 1.0 0.606468 0.4445450000000001 0.174125 1.0000\n Fe Fe5 1.0 0.465794 0.525109 0.826741 1.0000\n Fe Fe6 1.0 0.468688 0.575571 0.490737 1.0000\n O O1 1.0 0.23394599999999993 0.85494 0.473321 1.0000\n O O2 1.0 0.21226199999999998 0.8839820000000003 0.8316189999999998 1.0000\n O O3 1.0 0.307915 0.365665 0.643329 1.0000\n O O4 1.0 0.659658 0.6718420000000002 0.005958 1.0000\n O O5 1.0 0.73225 0.6426630000000001 0.338299 1.0000\n O O6 1.0 0.765826 0.12117100000000003 0.16247099999999998 1.0000\n F F1 1.0 0.20307599999999998 0.853052 0.162496 1.0000\n F F2 1.0 0.30317599999999995 0.324736 0.026165 1.0000\n F F3 1.0 0.339067 0.3673460000000001 0.323355 1.0000\n F F4 1.0 0.6892879999999999 0.688638 0.6528589999999999 1.0000\n F F5 1.0 0.686243 0.166749 0.856066 1.0000\n F F6 1.0 0.847587 0.135643 0.49937799999999993 1.0000\n Cr Cr1 1.0 0.31984927199999996 0.9082269120000002 0.290532184 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3bd2e8d-b696-4573-b4c1-737e97e3e0e9", "mp_id": "mp-1034797", "action_prompt": "Insert a Y atom in the line between atoms at indices 22 and 14, and the inserted atom must be 3.59 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbNaMg14O15\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbNaMg14O15Y\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15 Y1\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n Y Y1 1.0 0.11899999999999998 0.6314685460000002 0.189309756 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92fa44d3-25d8-4b6f-a846-9fb2b1e8cf05", "mp_id": "mp-1026435", "action_prompt": "Insert a N atom in the line between atoms at indices 5 and 4, and the inserted atom must be 3.46 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiMo\n_chemical_formula_sum \"Mg14 Ti1 Mo1\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiMoN\n_chemical_formula_sum \"Mg14 Ti1 Mo1 N1\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n N N1 1.0 0.66506800093 0.8349319990699999 0.2785 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a6ab2a6-6503-4aa3-801a-25ed633a6fd4", "mp_id": "mp-1276479", "action_prompt": "Insert a Sg atom in the line between atoms at indices 23 and 4, and the inserted atom must be 0.83 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ni10O12\n_chemical_formula_sum \"Na2 Ni10 O12\"\n_cell_length_a 5.18668659\n_cell_length_b 5.186747049999999\n_cell_length_c 9.91314397\n_cell_angle_alpha 94.55001394\n_cell_angle_beta 94.54833658\n_cell_angle_gamma 119.34237754000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4174709999999999 0.084318 0.250081 1.0000\n Na Na2 1.0 0.9156909999999999 0.582539 0.749919 1.0000\n Ni Ni1 1.0 0.5008029999999998 0.49919099999999994 0.499994 1.0000\n Ni Ni2 1.0 0.332184 0.667825 2.9999999999999997e-06 1.0000\n Ni Ni3 1.0 0.8309089999999999 0.169057 0.500005 1.0000\n Ni Ni4 1.0 0.7455959999999998 0.750034 0.250214 1.0000\n Ni Ni5 1.0 0.24998499999999996 0.25442199999999987 0.749774 1.0000\n Ni Ni6 1.0 0.6645790000000001 0.335421 9e-06 1.0000\n Ni Ni7 1.0 0.1706339999999999 0.8293489999999999 0.49999800000000005 1.0000\n Ni Ni8 1.0 0.0030820000000000175 0.9969129999999999 7e-06 1.0000\n Ni Ni9 1.0 0.08857499999999988 0.419213 0.2501129999999999 1.0000\n Ni Ni10 1.0 0.580786 0.911424 0.74989 1.0000\n O O1 1.0 0.815565 0.4686169999999999 0.38570199999999993 1.0000\n O O2 1.0 0.301258 0.979877 0.886005 1.0000\n O O3 1.0 0.02013200000000002 0.698747 0.11398499999999999 1.0000\n O O4 1.0 0.5313639999999998 0.184426 0.614307 1.0000\n O O5 1.0 0.377403 0.399407 0.122773 1.0000\n O O6 1.0 0.874905 0.9066420000000001 0.617417 1.0000\n O O7 1.0 0.4580809999999999 0.770216 0.376982 1.0000\n O O8 1.0 0.9562689999999999 0.25900999999999996 0.8831039999999999 1.0000\n O O9 1.0 0.741008 0.04373899999999999 0.11688399999999999 1.0000\n O O10 1.0 0.22978799999999996 0.541924 0.6230119999999999 1.0000\n O O11 1.0 0.09332699999999998 0.125087 0.382599 1.0000\n O O12 1.0 0.600603 0.622605 0.877222 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ni10O12Sg\n_chemical_formula_sum \"Na2 Ni10 O12 Sg1\"\n_cell_length_a 5.18668659\n_cell_length_b 5.186747049999999\n_cell_length_c 9.91314397\n_cell_angle_alpha 94.55001394\n_cell_angle_beta 94.54833658\n_cell_angle_gamma 119.34237754000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4174709999999999 0.084318 0.250081 1.0000\n Na Na2 1.0 0.9156909999999999 0.582539 0.749919 1.0000\n Ni Ni1 1.0 0.5008029999999998 0.49919099999999994 0.499994 1.0000\n Ni Ni2 1.0 0.332184 0.667825 2.9999999999999997e-06 1.0000\n Ni Ni3 1.0 0.8309089999999999 0.169057 0.500005 1.0000\n Ni Ni4 1.0 0.7455959999999998 0.750034 0.250214 1.0000\n Ni Ni5 1.0 0.24998499999999996 0.25442199999999987 0.749774 1.0000\n Ni Ni6 1.0 0.6645790000000001 0.335421 9e-06 1.0000\n Ni Ni7 1.0 0.1706339999999999 0.8293489999999999 0.49999800000000005 1.0000\n Ni Ni8 1.0 0.0030820000000000175 0.9969129999999999 7e-06 1.0000\n Ni Ni9 1.0 0.08857499999999988 0.419213 0.2501129999999999 1.0000\n Ni Ni10 1.0 0.580786 0.911424 0.74989 1.0000\n O O1 1.0 0.815565 0.4686169999999999 0.38570199999999993 1.0000\n O O2 1.0 0.301258 0.979877 0.886005 1.0000\n O O3 1.0 0.02013200000000002 0.698747 0.11398499999999999 1.0000\n O O4 1.0 0.5313639999999998 0.184426 0.614307 1.0000\n O O5 1.0 0.377403 0.399407 0.122773 1.0000\n O O6 1.0 0.874905 0.9066420000000001 0.617417 1.0000\n O O7 1.0 0.4580809999999999 0.770216 0.376982 1.0000\n O O8 1.0 0.9562689999999999 0.25900999999999996 0.8831039999999999 1.0000\n O O9 1.0 0.741008 0.04373899999999999 0.11688399999999999 1.0000\n O O10 1.0 0.22978799999999996 0.541924 0.6230119999999999 1.0000\n O O11 1.0 0.09332699999999998 0.125087 0.382599 1.0000\n O O12 1.0 0.600603 0.622605 0.877222 1.0000\n Sg Sg1 1.0 0.6402156319999999 0.544594744 0.8123406759999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15af5add-cd99-4234-8b44-06e17d5342a1", "mp_id": "mp-28088", "action_prompt": "Insert a He atom in the line between atoms at indices 10 and 8, and the inserted atom must be 11.45 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Al4Bi12\n_chemical_formula_sum \"Ca10 Al4 Bi12\"\n_cell_length_a 4.587922\n_cell_length_b 7.587673\n_cell_length_c 23.580293\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.53473 0.41137100000000004 1.0000\n Ca Ca2 1.0 0.0 0.46526999999999985 0.5886290000000001 1.0000\n Ca Ca3 1.0 0.0 0.03473 0.08862900000000001 1.0000\n Ca Ca4 1.0 0.0 0.96527 0.9113710000000002 1.0000\n Ca Ca5 1.0 0.0 0.270801 0.755167 1.0000\n Ca Ca6 1.0 0.0 0.729199 0.244833 1.0000\n Ca Ca7 1.0 0.0 0.7708009999999996 0.744833 1.0000\n Ca Ca8 1.0 0.0 0.22919899999999993 0.255167 1.0000\n Ca Ca9 1.0 0.0 0.4999999999999998 0.0 1.0000\n Ca Ca10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al1 1.0 0.49999999999999994 0.8176559999999997 0.620819 1.0000\n Al Al2 1.0 0.49999999999999994 0.18234399999999992 0.379181 1.0000\n Al Al3 1.0 0.49999999999999994 0.317656 0.879181 1.0000\n Al Al4 1.0 0.49999999999999994 0.682344 0.12081900000000001 1.0000\n Bi Bi1 1.0 0.0 0.036668 0.636215 1.0000\n Bi Bi2 1.0 0.0 0.9633319999999996 0.363785 1.0000\n Bi Bi3 1.0 0.0 0.536668 0.863785 1.0000\n Bi Bi4 1.0 0.0 0.463332 0.13621500000000003 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9893389999999997 0.188335 1.0000\n Bi Bi6 1.0 0.49999999999999994 0.010660999999999995 0.811665 1.0000\n Bi Bi7 1.0 0.49999999999999994 0.48933899999999986 0.311665 1.0000\n Bi Bi8 1.0 0.49999999999999994 0.510661 0.688335 1.0000\n Bi Bi9 1.0 0.49999999999999994 0.793289 0.002526 1.0000\n Bi Bi10 1.0 0.49999999999999994 0.206711 0.997474 1.0000\n Bi Bi11 1.0 0.49999999999999994 0.293289 0.49747400000000014 1.0000\n Bi Bi12 1.0 0.49999999999999994 0.706711 0.502526 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Al4Bi12He\n_chemical_formula_sum \"Ca10 Al4 Bi12 He1\"\n_cell_length_a 4.587922\n_cell_length_b 7.587673\n_cell_length_c 23.580293\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.53473 0.41137100000000004 1.0000\n Ca Ca2 1.0 0.0 0.46526999999999985 0.5886290000000001 1.0000\n Ca Ca3 1.0 0.0 0.03473 0.08862900000000001 1.0000\n Ca Ca4 1.0 0.0 0.96527 0.9113710000000002 1.0000\n Ca Ca5 1.0 0.0 0.270801 0.755167 1.0000\n Ca Ca6 1.0 0.0 0.729199 0.244833 1.0000\n Ca Ca7 1.0 0.0 0.7708009999999996 0.744833 1.0000\n Ca Ca8 1.0 0.0 0.22919899999999993 0.255167 1.0000\n Ca Ca9 1.0 0.0 0.4999999999999998 0.0 1.0000\n Ca Ca10 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al1 1.0 0.49999999999999994 0.8176559999999997 0.620819 1.0000\n Al Al2 1.0 0.49999999999999994 0.18234399999999992 0.379181 1.0000\n Al Al3 1.0 0.49999999999999994 0.317656 0.879181 1.0000\n Al Al4 1.0 0.49999999999999994 0.682344 0.12081900000000001 1.0000\n Bi Bi1 1.0 0.0 0.036668 0.636215 1.0000\n Bi Bi2 1.0 0.0 0.9633319999999996 0.363785 1.0000\n Bi Bi3 1.0 0.0 0.536668 0.863785 1.0000\n Bi Bi4 1.0 0.0 0.463332 0.13621500000000003 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9893389999999997 0.188335 1.0000\n Bi Bi6 1.0 0.49999999999999994 0.010660999999999995 0.811665 1.0000\n Bi Bi7 1.0 0.49999999999999994 0.48933899999999986 0.311665 1.0000\n Bi Bi8 1.0 0.49999999999999994 0.510661 0.688335 1.0000\n Bi Bi9 1.0 0.49999999999999994 0.793289 0.002526 1.0000\n Bi Bi10 1.0 0.49999999999999994 0.206711 0.997474 1.0000\n Bi Bi11 1.0 0.49999999999999994 0.293289 0.49747400000000014 1.0000\n Bi Bi12 1.0 0.49999999999999994 0.706711 0.502526 1.0000\n He He1 1.0 0.11849999999999998 0.5752844719999998 0.147134103 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3cb82778-75d9-40e4-8675-656bf4505981", "mp_id": "mp-551214", "action_prompt": "Insert a Bi atom in the line between atoms at indices 8 and 1, and the inserted atom must be 0.47 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Cr2S4O2\n_chemical_formula_sum \"Ce2 Cr2 S4 O2\"\n_cell_length_a 5.95918329\n_cell_length_b 5.95918329\n_cell_length_c 8.0268865\n_cell_angle_alpha 89.79610506000002\n_cell_angle_beta 89.79610506000002\n_cell_angle_gamma 36.96267960999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7346819999999998 0.734682 0.2933870000000002 1.0000\n Ce Ce2 1.0 0.265318 0.265318 0.706613 1.0000\n Cr Cr1 1.0 2.911008760022226e-19 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.45120400000000005 0.451204 0.297711 1.0000\n S S2 1.0 0.8587589999999995 0.858759 0.965223 1.0000\n S S3 1.0 0.141241 0.141241 0.034777 1.0000\n S S4 1.0 0.548796 0.548796 0.702289 1.0000\n O O1 1.0 0.17361199999999993 0.173612 0.4331800000000002 1.0000\n O O2 1.0 0.826388 0.826388 0.56682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Cr2S4O2Bi\n_chemical_formula_sum \"Ce2 Cr2 S4 O2 Bi1\"\n_cell_length_a 5.95918329\n_cell_length_b 5.95918329\n_cell_length_c 8.0268865\n_cell_angle_alpha 89.79610506000002\n_cell_angle_beta 89.79610506000002\n_cell_angle_gamma 36.96267960999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7346819999999998 0.734682 0.2933870000000002 1.0000\n Ce Ce2 1.0 0.265318 0.265318 0.706613 1.0000\n Cr Cr1 1.0 2.911008760022226e-19 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.45120400000000005 0.451204 0.297711 1.0000\n S S2 1.0 0.8587589999999995 0.858759 0.965223 1.0000\n S S3 1.0 0.141241 0.141241 0.034777 1.0000\n S S4 1.0 0.548796 0.548796 0.702289 1.0000\n O O1 1.0 0.17361199999999993 0.173612 0.4331800000000002 1.0000\n O O2 1.0 0.826388 0.826388 0.56682 1.0000\n Bi Bi1 1.0 0.19121955199999993 0.19121955199999996 0.4856791360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c8480bf-f9bb-457f-8e77-46b6f1a5d449", "mp_id": "mp-1195405", "action_prompt": "Insert a Os atom in the line between atoms at indices 4 and 30, and the inserted atom must be 0.58 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Mn4Cu16P12\n_chemical_formula_sum \"Ho4 Mn4 Cu16 P12\"\n_cell_length_a 3.771811\n_cell_length_b 10.83911\n_cell_length_c 12.524323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.584119 0.7925370000000003 1.0000\n Ho Ho2 1.0 0.25 0.9158810000000001 0.292537 1.0000\n Ho Ho3 1.0 0.7500000000000003 0.415881 0.207463 1.0000\n Ho Ho4 1.0 0.7500000000000003 0.08411900000000001 0.7074630000000001 1.0000\n Mn Mn1 1.0 0.25 0.7139160000000002 0.521871 1.0000\n Mn Mn2 1.0 0.25 0.7860840000000001 0.021871 1.0000\n Mn Mn3 1.0 0.7500000000000003 0.286084 0.4781290000000001 1.0000\n Mn Mn4 1.0 0.7500000000000003 0.21391600000000005 0.978129 1.0000\n Cu Cu1 1.0 0.25 0.087117 0.505802 1.0000\n Cu Cu2 1.0 0.25 0.4128830000000001 0.005802000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000003 0.9128830000000002 0.494198 1.0000\n Cu Cu4 1.0 0.7500000000000003 0.587117 0.994198 1.0000\n Cu Cu5 1.0 0.25 0.462839 0.5651520000000001 1.0000\n Cu Cu6 1.0 0.25 0.037161000000000007 0.065152 1.0000\n Cu Cu7 1.0 0.7500000000000003 0.5371610000000001 0.434848 1.0000\n Cu Cu8 1.0 0.7500000000000003 0.962839 0.934848 1.0000\n Cu Cu9 1.0 0.25 0.87451 0.807501 1.0000\n Cu Cu10 1.0 0.25 0.62549 0.307501 1.0000\n Cu Cu11 1.0 0.7500000000000003 0.12549 0.19249900000000006 1.0000\n Cu Cu12 1.0 0.7500000000000003 0.3745100000000001 0.692499 1.0000\n Cu Cu13 1.0 0.25 0.285939 0.8177940000000001 1.0000\n Cu Cu14 1.0 0.25 0.21406100000000003 0.317794 1.0000\n Cu Cu15 1.0 0.7500000000000003 0.714061 0.18220600000000003 1.0000\n Cu Cu16 1.0 0.7500000000000003 0.7859390000000003 0.682206 1.0000\n P P1 1.0 0.25 0.9058990000000001 0.617057 1.0000\n P P2 1.0 0.25 0.5941010000000001 0.117057 1.0000\n P P3 1.0 0.7500000000000003 0.09410100000000002 0.382943 1.0000\n P P4 1.0 0.7500000000000003 0.405899 0.882943 1.0000\n P P5 1.0 0.25 0.257795 0.624049 1.0000\n P P6 1.0 0.25 0.242205 0.124049 1.0000\n P P7 1.0 0.7500000000000003 0.7422050000000001 0.37595100000000004 1.0000\n P P8 1.0 0.7500000000000003 0.7577950000000001 0.8759510000000001 1.0000\n P P9 1.0 0.25 0.084924 0.8789840000000001 1.0000\n P P10 1.0 0.25 0.415076 0.378984 1.0000\n P P11 1.0 0.7500000000000003 0.915076 0.12101600000000003 1.0000\n P P12 1.0 0.7500000000000003 0.5849240000000001 0.6210160000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Mn4Cu16P12Os\n_chemical_formula_sum \"Ho4 Mn4 Cu16 P12 Os1\"\n_cell_length_a 3.771811\n_cell_length_b 10.83911\n_cell_length_c 12.524323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.584119 0.7925370000000003 1.0000\n Ho Ho2 1.0 0.25 0.9158810000000001 0.292537 1.0000\n Ho Ho3 1.0 0.7500000000000003 0.415881 0.207463 1.0000\n Ho Ho4 1.0 0.7500000000000003 0.08411900000000001 0.7074630000000001 1.0000\n Mn Mn1 1.0 0.25 0.7139160000000002 0.521871 1.0000\n Mn Mn2 1.0 0.25 0.7860840000000001 0.021871 1.0000\n Mn Mn3 1.0 0.7500000000000003 0.286084 0.4781290000000001 1.0000\n Mn Mn4 1.0 0.7500000000000003 0.21391600000000005 0.978129 1.0000\n Cu Cu1 1.0 0.25 0.087117 0.505802 1.0000\n Cu Cu2 1.0 0.25 0.4128830000000001 0.005802000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000003 0.9128830000000002 0.494198 1.0000\n Cu Cu4 1.0 0.7500000000000003 0.587117 0.994198 1.0000\n Cu Cu5 1.0 0.25 0.462839 0.5651520000000001 1.0000\n Cu Cu6 1.0 0.25 0.037161000000000007 0.065152 1.0000\n Cu Cu7 1.0 0.7500000000000003 0.5371610000000001 0.434848 1.0000\n Cu Cu8 1.0 0.7500000000000003 0.962839 0.934848 1.0000\n Cu Cu9 1.0 0.25 0.87451 0.807501 1.0000\n Cu Cu10 1.0 0.25 0.62549 0.307501 1.0000\n Cu Cu11 1.0 0.7500000000000003 0.12549 0.19249900000000006 1.0000\n Cu Cu12 1.0 0.7500000000000003 0.3745100000000001 0.692499 1.0000\n Cu Cu13 1.0 0.25 0.285939 0.8177940000000001 1.0000\n Cu Cu14 1.0 0.25 0.21406100000000003 0.317794 1.0000\n Cu Cu15 1.0 0.7500000000000003 0.714061 0.18220600000000003 1.0000\n Cu Cu16 1.0 0.7500000000000003 0.7859390000000003 0.682206 1.0000\n P P1 1.0 0.25 0.9058990000000001 0.617057 1.0000\n P P2 1.0 0.25 0.5941010000000001 0.117057 1.0000\n P P3 1.0 0.7500000000000003 0.09410100000000002 0.382943 1.0000\n P P4 1.0 0.7500000000000003 0.405899 0.882943 1.0000\n P P5 1.0 0.25 0.257795 0.624049 1.0000\n P P6 1.0 0.25 0.242205 0.124049 1.0000\n P P7 1.0 0.7500000000000003 0.7422050000000001 0.37595100000000004 1.0000\n P P8 1.0 0.7500000000000003 0.7577950000000001 0.8759510000000001 1.0000\n P P9 1.0 0.25 0.084924 0.8789840000000001 1.0000\n P P10 1.0 0.25 0.415076 0.378984 1.0000\n P P11 1.0 0.7500000000000003 0.915076 0.12101600000000003 1.0000\n P P12 1.0 0.7500000000000003 0.5849240000000001 0.6210160000000001 1.0000\n Os Os1 1.0 0.3600000000000001 0.7201395800000002 0.4897686 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9584ee73-1816-41f9-b119-c33cbe9cb6e9", "mp_id": "mp-1226187", "action_prompt": "Insert a Lr atom in the line between atoms at indices 0 and 25, and the inserted atom must be 2.18 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs3Rb5Se4O16\n_chemical_formula_sum \"Cs3 Rb5 Se4 O16\"\n_cell_length_a 6.422812\n_cell_length_b 8.37181042\n_cell_length_c 11.19787457\n_cell_angle_alpha 90.03647125\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.327203 0.588954 1.0000\n Cs Cs2 1.0 0.75 0.827326 0.9111489999999998 1.0000\n Cs Cs3 1.0 0.25 0.672783 0.41102599999999995 1.0000\n Rb Rb1 1.0 0.25 0.17513399999999993 0.087913 1.0000\n Rb Rb2 1.0 0.75 0.506825 0.20572299999999996 1.0000\n Rb Rb3 1.0 0.75 0.007083999999999997 0.294049 1.0000\n Rb Rb4 1.0 0.25 0.492863 0.794364 1.0000\n Rb Rb5 1.0 0.25 0.9930299999999999 0.7059099999999999 1.0000\n Se Se1 1.0 0.75 0.271336 0.9205499999999999 1.0000\n Se Se2 1.0 0.75 0.771574 0.5800879999999999 1.0000\n Se Se3 1.0 0.25 0.728085 0.080089 1.0000\n Se Se4 1.0 0.25 0.22821199999999991 0.419446 1.0000\n O O1 1.0 0.75 0.47113 0.918995 1.0000\n O O2 1.0 0.75 0.9713879999999999 0.5810829999999999 1.0000\n O O3 1.0 0.25 0.5280339999999997 0.08109699999999999 1.0000\n O O4 1.0 0.25 0.02846299999999998 0.418891 1.0000\n O O5 1.0 0.75 0.20285299999999992 0.061917 1.0000\n O O6 1.0 0.75 0.7031279999999996 0.43871999999999994 1.0000\n O O7 1.0 0.25 0.7969659999999996 0.938883 1.0000\n O O8 1.0 0.25 0.296855 0.560847 1.0000\n O O9 1.0 0.964548 0.20344299999999993 0.850945 1.0000\n O O10 1.0 0.536135 0.703653 0.650098 1.0000\n O O11 1.0 0.463576 0.7968329999999998 0.150042 1.0000\n O O12 1.0 0.03638 0.29593499999999984 0.349069 1.0000\n O O13 1.0 0.036424 0.7968329999999998 0.150042 1.0000\n O O14 1.0 0.46362 0.29593499999999984 0.349069 1.0000\n O O15 1.0 0.535452 0.20344299999999993 0.850945 1.0000\n O O16 1.0 0.963865 0.703653 0.650098 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs3Rb5Se4O16Lr\n_chemical_formula_sum \"Cs3 Rb5 Se4 O16 Lr1\"\n_cell_length_a 6.422812\n_cell_length_b 8.37181042\n_cell_length_c 11.19787457\n_cell_angle_alpha 90.03647125\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.327203 0.588954 1.0000\n Cs Cs2 1.0 0.75 0.827326 0.9111489999999998 1.0000\n Cs Cs3 1.0 0.25 0.672783 0.41102599999999995 1.0000\n Rb Rb1 1.0 0.25 0.17513399999999993 0.087913 1.0000\n Rb Rb2 1.0 0.75 0.506825 0.20572299999999996 1.0000\n Rb Rb3 1.0 0.75 0.007083999999999997 0.294049 1.0000\n Rb Rb4 1.0 0.25 0.492863 0.794364 1.0000\n Rb Rb5 1.0 0.25 0.9930299999999999 0.7059099999999999 1.0000\n Se Se1 1.0 0.75 0.271336 0.9205499999999999 1.0000\n Se Se2 1.0 0.75 0.771574 0.5800879999999999 1.0000\n Se Se3 1.0 0.25 0.728085 0.080089 1.0000\n Se Se4 1.0 0.25 0.22821199999999991 0.419446 1.0000\n O O1 1.0 0.75 0.47113 0.918995 1.0000\n O O2 1.0 0.75 0.9713879999999999 0.5810829999999999 1.0000\n O O3 1.0 0.25 0.5280339999999997 0.08109699999999999 1.0000\n O O4 1.0 0.25 0.02846299999999998 0.418891 1.0000\n O O5 1.0 0.75 0.20285299999999992 0.061917 1.0000\n O O6 1.0 0.75 0.7031279999999996 0.43871999999999994 1.0000\n O O7 1.0 0.25 0.7969659999999996 0.938883 1.0000\n O O8 1.0 0.25 0.296855 0.560847 1.0000\n O O9 1.0 0.964548 0.20344299999999993 0.850945 1.0000\n O O10 1.0 0.536135 0.703653 0.650098 1.0000\n O O11 1.0 0.463576 0.7968329999999998 0.150042 1.0000\n O O12 1.0 0.03638 0.29593499999999984 0.349069 1.0000\n O O13 1.0 0.036424 0.7968329999999998 0.150042 1.0000\n O O14 1.0 0.46362 0.29593499999999984 0.349069 1.0000\n O O15 1.0 0.535452 0.20344299999999993 0.850945 1.0000\n O O16 1.0 0.963865 0.703653 0.650098 1.0000\n Lr Lr1 1.0 0.5584117799999999 0.30628470799999996 0.42847093499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "997284c0-6a8a-4953-a1cd-0bf01a45c6f3", "mp_id": "mp-1173945", "action_prompt": "Insert a Lu atom in the line between atoms at indices 0 and 10, and the inserted atom must be 2.58 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn4O10\n_chemical_formula_sum \"Li6 Mn4 O10\"\n_cell_length_a 2.88677384\n_cell_length_b 9.87527634\n_cell_length_c 6.744225100000001\n_cell_angle_alpha 103.09512629\n_cell_angle_beta 77.64228958\n_cell_angle_gamma 90.00187715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10014299999999998 0.700027 0.80005 1.0000\n Li Li2 1.0 0.5998400000000002 0.199976 0.799966 1.0000\n Li Li3 1.0 0.29380399999999995 0.102187 0.412114 1.0000\n Li Li4 1.0 0.905929 0.297833 0.187778 1.0000\n Li Li5 1.0 0.693544 0.909221 0.612525 1.0000\n Li Li6 1.0 0.506114 0.4907750000000001 0.9874540000000002 1.0000\n Mn Mn1 1.0 0.19040300000000002 0.392441 0.618935 1.0000\n Mn Mn2 1.0 0.798999 0.5968790000000002 0.40270500000000004 1.0000\n Mn Mn3 1.0 0.009351999999999954 0.007605000000000004 0.98114 1.0000\n Mn Mn4 1.0 0.401476 0.80307 0.197317 1.0000\n O O1 1.0 0.454703 0.13480300000000003 0.090377 1.0000\n O O2 1.0 0.74507 0.265201 0.509572 1.0000\n O O3 1.0 0.061143000000000024 0.354471 0.877338 1.0000\n O O4 1.0 0.13855500000000004 0.045502 0.722593 1.0000\n O O5 1.0 0.86288 0.9426600000000002 0.27448 1.0000\n O O6 1.0 0.3374460000000002 0.45735 0.3255529999999999 1.0000\n O O7 1.0 0.252116 0.731903 0.496855 1.0000\n O O8 1.0 0.9486 0.6681 0.10324000000000001 1.0000\n O O9 1.0 0.6512140000000001 0.529662 0.697478 1.0000\n O O10 1.0 0.548668 0.870333 0.90253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn4O10Lu\n_chemical_formula_sum \"Li6 Mn4 O10 Lu1\"\n_cell_length_a 2.88677384\n_cell_length_b 9.87527634\n_cell_length_c 6.744225100000001\n_cell_angle_alpha 103.09512629\n_cell_angle_beta 77.64228958\n_cell_angle_gamma 90.00187715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10014299999999998 0.700027 0.80005 1.0000\n Li Li2 1.0 0.5998400000000002 0.199976 0.799966 1.0000\n Li Li3 1.0 0.29380399999999995 0.102187 0.412114 1.0000\n Li Li4 1.0 0.905929 0.297833 0.187778 1.0000\n Li Li5 1.0 0.693544 0.909221 0.612525 1.0000\n Li Li6 1.0 0.506114 0.4907750000000001 0.9874540000000002 1.0000\n Mn Mn1 1.0 0.19040300000000002 0.392441 0.618935 1.0000\n Mn Mn2 1.0 0.798999 0.5968790000000002 0.40270500000000004 1.0000\n Mn Mn3 1.0 0.009351999999999954 0.007605000000000004 0.98114 1.0000\n Mn Mn4 1.0 0.401476 0.80307 0.197317 1.0000\n O O1 1.0 0.454703 0.13480300000000003 0.090377 1.0000\n O O2 1.0 0.74507 0.265201 0.509572 1.0000\n O O3 1.0 0.061143000000000024 0.354471 0.877338 1.0000\n O O4 1.0 0.13855500000000004 0.045502 0.722593 1.0000\n O O5 1.0 0.86288 0.9426600000000002 0.27448 1.0000\n O O6 1.0 0.3374460000000002 0.45735 0.3255529999999999 1.0000\n O O7 1.0 0.252116 0.731903 0.496855 1.0000\n O O8 1.0 0.9486 0.6681 0.10324000000000001 1.0000\n O O9 1.0 0.6512140000000001 0.529662 0.697478 1.0000\n O O10 1.0 0.548668 0.870333 0.90253 1.0000\n Lu Lu1 1.0 0.24303067999999994 0.4722417280000001 0.514051781 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91b2eb66-60ff-4d59-a1ef-5ee7a60cd23e", "mp_id": "mp-1095566", "action_prompt": "Insert a Hg atom in the line between atoms at indices 6 and 10, and the inserted atom must be 3.11 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Co8B2\n_chemical_formula_sum \"La2 Co8 B2\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Co8B2Hg\n_chemical_formula_sum \"La2 Co8 B2 Hg1\"\n_cell_length_a 5.12253573\n_cell_length_b 5.12253573\n_cell_length_c 6.833887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999656000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Co Co2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.789607 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.789607 1.0000\n Co Co5 1.0 0.0 0.4999999999999999 0.789607 1.0000\n Co Co6 1.0 0.49999999999999994 0.4999999999999999 0.210393 1.0000\n Co Co7 1.0 0.49999999999999994 0.0 0.210393 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.210393 1.0000\n B B1 1.0 0.666667 0.333333 0.0 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n Hg Hg1 1.0 0.3113334890000001 0.42216651099999997 0.4208605309999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9109642-ffbe-44ce-9fb0-1677a608fb54", "mp_id": "mp-1208738", "action_prompt": "Insert a Pt atom in the line between atoms at indices 12 and 8, and the inserted atom must be 0.81 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb12Ni6Pb\n_chemical_formula_sum \"Tb12 Ni6 Pb1\"\n_cell_length_a 8.41719034\n_cell_length_b 8.41719034\n_cell_length_c 8.41719034\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.81192385 0.69379799 0.50572184 1.0000\n Tb Tb2 1.0 0.18807615 0.30620201 0.49427816 1.0000\n Tb Tb3 1.0 0.1880761500000001 0.6937979900000001 0.8818731500000001 1.0000\n Tb Tb4 1.0 0.81192385 0.30620201 0.11812685000000003 1.0000\n Tb Tb5 1.0 0.69379799 0.5057218400000001 0.8119238500000001 1.0000\n Tb Tb6 1.0 0.3062020100000001 0.4942781600000001 0.18807615000000003 1.0000\n Tb Tb7 1.0 0.69379799 0.88187315 0.18807615000000003 1.0000\n Tb Tb8 1.0 0.30620201000000014 0.1181268500000001 0.8119238500000001 1.0000\n Tb Tb9 1.0 0.50572184 0.81192385 0.69379799 1.0000\n Tb Tb10 1.0 0.49427815999999997 0.18807615000000003 0.3062020100000001 1.0000\n Tb Tb11 1.0 0.11812684999999999 0.81192385 0.3062020100000001 1.0000\n Tb Tb12 1.0 0.8818731499999999 0.18807614999999991 0.69379799 1.0000\n Ni Ni1 1.0 0.87698377 0.37698377 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.12301623 0.62301623 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.37698377000000005 0.49999999999999994 0.8769837700000002 1.0000\n Ni Ni4 1.0 0.62301623 0.49999999999999994 0.12301623000000003 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.87698377 0.37698377 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.12301623 0.62301623 1.0000\n Pb Pb1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb12Ni6PbPt\n_chemical_formula_sum \"Tb12 Ni6 Pb1 Pt1\"\n_cell_length_a 8.41719034\n_cell_length_b 8.41719034\n_cell_length_c 8.41719034\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.81192385 0.69379799 0.50572184 1.0000\n Tb Tb2 1.0 0.18807615 0.30620201 0.49427816 1.0000\n Tb Tb3 1.0 0.1880761500000001 0.6937979900000001 0.8818731500000001 1.0000\n Tb Tb4 1.0 0.81192385 0.30620201 0.11812685000000003 1.0000\n Tb Tb5 1.0 0.69379799 0.5057218400000001 0.8119238500000001 1.0000\n Tb Tb6 1.0 0.3062020100000001 0.4942781600000001 0.18807615000000003 1.0000\n Tb Tb7 1.0 0.69379799 0.88187315 0.18807615000000003 1.0000\n Tb Tb8 1.0 0.30620201000000014 0.1181268500000001 0.8119238500000001 1.0000\n Tb Tb9 1.0 0.50572184 0.81192385 0.69379799 1.0000\n Tb Tb10 1.0 0.49427815999999997 0.18807615000000003 0.3062020100000001 1.0000\n Tb Tb11 1.0 0.11812684999999999 0.81192385 0.3062020100000001 1.0000\n Tb Tb12 1.0 0.8818731499999999 0.18807614999999991 0.69379799 1.0000\n Ni Ni1 1.0 0.87698377 0.37698377 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.12301623 0.62301623 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.37698377000000005 0.49999999999999994 0.8769837700000002 1.0000\n Ni Ni4 1.0 0.62301623 0.49999999999999994 0.12301623000000003 1.0000\n Ni Ni5 1.0 0.4999999999999999 0.87698377 0.37698377 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.12301623 0.62301623 1.0000\n Pb Pb1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt1 1.0 0.82426457594 0.43874526135999997 0.5275193145799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4401f2a-c85e-4a41-b6a1-073095145fcd", "mp_id": "mp-760194", "action_prompt": "Insert a Co atom in the line between atoms at indices 3 and 30, and the inserted atom must be 0.93 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V8F48\n_chemical_formula_sum \"Li8 V8 F48\"\n_cell_length_a 9.38823\n_cell_length_b 9.211635\n_cell_length_c 15.62011393\n_cell_angle_alpha 54.25570067999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.130098 0.253135 0.853959 1.0000\n Li Li2 1.0 0.8695880000000001 0.9628089999999999 0.140959 1.0000\n Li Li3 1.0 0.626756 0.7498449999999999 0.646334 1.0000\n Li Li4 1.0 0.501398 0.4648189999999999 0.007207999999999998 1.0000\n Li Li5 1.0 0.130412 0.9628089999999999 0.640959 1.0000\n Li Li6 1.0 0.869902 0.253135 0.35395899999999997 1.0000\n Li Li7 1.0 0.373244 0.749845 0.146334 1.0000\n Li Li8 1.0 0.49860200000000005 0.4648189999999999 0.507208 1.0000\n V V1 1.0 0.28009200000000006 0.6293270000000001 0.613579 1.0000\n V V2 1.0 0.783399 0.3728000000000003 0.8822199999999998 1.0000\n V V3 1.0 0.7190340000000001 0.870017 0.38119799999999987 1.0000\n V V4 1.0 0.218456 0.132641 0.12121299999999997 1.0000\n V V5 1.0 0.280966 0.870017 0.881198 1.0000\n V V6 1.0 0.781544 0.13264099999999995 0.621213 1.0000\n V V7 1.0 0.7199080000000001 0.629327 0.113579 1.0000\n V V8 1.0 0.216601 0.3728 0.38221999999999995 1.0000\n F F1 1.0 0.40667 0.4778550000000002 0.6122729999999998 1.0000\n F F2 1.0 0.666245 0.22122000000000008 0.881921 1.0000\n F F3 1.0 0.6169640000000002 0.667887 0.42462799999999995 1.0000\n F F4 1.0 0.322011 0.9318230000000001 0.160694 1.0000\n F F5 1.0 0.13866 0.5465759999999998 0.579124 1.0000\n F F6 1.0 0.930896 0.29831399999999997 0.839789 1.0000\n F F7 1.0 0.182859 0.1655050000000002 0.9936869999999998 1.0000\n F F8 1.0 0.753214 0.90602 0.254628 1.0000\n F F9 1.0 0.057895 0.9927550000000002 0.172752 1.0000\n F F10 1.0 0.877632 0.740153 0.43466599999999994 1.0000\n F F11 1.0 0.241111 0.45516199999999996 0.754149 1.0000\n F F12 1.0 0.8229360000000002 0.196233 0.02149 1.0000\n F F13 1.0 0.323077 0.8003190000000001 0.480833 1.0000\n F F14 1.0 0.740064 0.547255 0.74413 1.0000\n F F15 1.0 0.38231200000000004 0.26328399999999996 0.063551 1.0000\n F F16 1.0 0.5629780000000001 0.0032959999999999743 0.327559 1.0000\n F F17 1.0 0.25306200000000006 0.09280699999999995 0.24409999999999998 1.0000\n F F18 1.0 0.682819 0.832407 0.50817 1.0000\n F F19 1.0 0.4289700000000001 0.698956 0.660327 1.0000\n F F20 1.0 0.637009 0.45373200000000014 0.922136 1.0000\n F F21 1.0 0.162783 0.7837239999999999 0.618534 1.0000\n F F22 1.0 0.902957 0.518733 0.886486 1.0000\n F F23 1.0 0.82325 0.07043099999999995 0.338176 1.0000\n F F24 1.0 0.11943200000000001 0.328481 0.075925 1.0000\n F F25 1.0 0.38303600000000004 0.667887 0.924628 1.0000\n F F26 1.0 0.6779890000000001 0.9318230000000001 0.660694 1.0000\n F F27 1.0 0.59333 0.477855 0.112273 1.0000\n F F28 1.0 0.3337550000000001 0.22122000000000008 0.3819209999999999 1.0000\n F F29 1.0 0.86134 0.546576 0.079124 1.0000\n F F30 1.0 0.06910400000000001 0.2983140000000001 0.3397889999999999 1.0000\n F F31 1.0 0.817141 0.1655050000000001 0.49368699999999993 1.0000\n F F32 1.0 0.24678600000000003 0.90602 0.754628 1.0000\n F F33 1.0 0.942105 0.9927549999999999 0.672752 1.0000\n F F34 1.0 0.12236800000000002 0.740153 0.934666 1.0000\n F F35 1.0 0.758889 0.45516199999999996 0.254149 1.0000\n F F36 1.0 0.177064 0.19623300000000005 0.52149 1.0000\n F F37 1.0 0.676923 0.8003190000000001 0.980833 1.0000\n F F38 1.0 0.259936 0.547255 0.24412999999999999 1.0000\n F F39 1.0 0.617688 0.26328399999999996 0.563551 1.0000\n F F40 1.0 0.437022 0.0032960000000002154 0.8275589999999998 1.0000\n F F41 1.0 0.7469380000000001 0.09280700000000014 0.7440999999999999 1.0000\n F F42 1.0 0.317181 0.832407 0.00817 1.0000\n F F43 1.0 0.57103 0.698956 0.160327 1.0000\n F F44 1.0 0.3629910000000001 0.45373200000000014 0.422136 1.0000\n F F45 1.0 0.17675 0.07043100000000005 0.8381759999999999 1.0000\n F F46 1.0 0.8805680000000001 0.32848099999999997 0.575925 1.0000\n F F47 1.0 0.8372170000000002 0.7837240000000001 0.11853399999999999 1.0000\n F F48 1.0 0.097043 0.518733 0.3864859999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V8F48Co\n_chemical_formula_sum \"Li8 V8 F48 Co1\"\n_cell_length_a 9.38823\n_cell_length_b 9.211635\n_cell_length_c 15.62011393\n_cell_angle_alpha 54.25570067999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.130098 0.253135 0.853959 1.0000\n Li Li2 1.0 0.8695880000000001 0.9628089999999999 0.140959 1.0000\n Li Li3 1.0 0.626756 0.7498449999999999 0.646334 1.0000\n Li Li4 1.0 0.501398 0.4648189999999999 0.007207999999999998 1.0000\n Li Li5 1.0 0.130412 0.9628089999999999 0.640959 1.0000\n Li Li6 1.0 0.869902 0.253135 0.35395899999999997 1.0000\n Li Li7 1.0 0.373244 0.749845 0.146334 1.0000\n Li Li8 1.0 0.49860200000000005 0.4648189999999999 0.507208 1.0000\n V V1 1.0 0.28009200000000006 0.6293270000000001 0.613579 1.0000\n V V2 1.0 0.783399 0.3728000000000003 0.8822199999999998 1.0000\n V V3 1.0 0.7190340000000001 0.870017 0.38119799999999987 1.0000\n V V4 1.0 0.218456 0.132641 0.12121299999999997 1.0000\n V V5 1.0 0.280966 0.870017 0.881198 1.0000\n V V6 1.0 0.781544 0.13264099999999995 0.621213 1.0000\n V V7 1.0 0.7199080000000001 0.629327 0.113579 1.0000\n V V8 1.0 0.216601 0.3728 0.38221999999999995 1.0000\n F F1 1.0 0.40667 0.4778550000000002 0.6122729999999998 1.0000\n F F2 1.0 0.666245 0.22122000000000008 0.881921 1.0000\n F F3 1.0 0.6169640000000002 0.667887 0.42462799999999995 1.0000\n F F4 1.0 0.322011 0.9318230000000001 0.160694 1.0000\n F F5 1.0 0.13866 0.5465759999999998 0.579124 1.0000\n F F6 1.0 0.930896 0.29831399999999997 0.839789 1.0000\n F F7 1.0 0.182859 0.1655050000000002 0.9936869999999998 1.0000\n F F8 1.0 0.753214 0.90602 0.254628 1.0000\n F F9 1.0 0.057895 0.9927550000000002 0.172752 1.0000\n F F10 1.0 0.877632 0.740153 0.43466599999999994 1.0000\n F F11 1.0 0.241111 0.45516199999999996 0.754149 1.0000\n F F12 1.0 0.8229360000000002 0.196233 0.02149 1.0000\n F F13 1.0 0.323077 0.8003190000000001 0.480833 1.0000\n F F14 1.0 0.740064 0.547255 0.74413 1.0000\n F F15 1.0 0.38231200000000004 0.26328399999999996 0.063551 1.0000\n F F16 1.0 0.5629780000000001 0.0032959999999999743 0.327559 1.0000\n F F17 1.0 0.25306200000000006 0.09280699999999995 0.24409999999999998 1.0000\n F F18 1.0 0.682819 0.832407 0.50817 1.0000\n F F19 1.0 0.4289700000000001 0.698956 0.660327 1.0000\n F F20 1.0 0.637009 0.45373200000000014 0.922136 1.0000\n F F21 1.0 0.162783 0.7837239999999999 0.618534 1.0000\n F F22 1.0 0.902957 0.518733 0.886486 1.0000\n F F23 1.0 0.82325 0.07043099999999995 0.338176 1.0000\n F F24 1.0 0.11943200000000001 0.328481 0.075925 1.0000\n F F25 1.0 0.38303600000000004 0.667887 0.924628 1.0000\n F F26 1.0 0.6779890000000001 0.9318230000000001 0.660694 1.0000\n F F27 1.0 0.59333 0.477855 0.112273 1.0000\n F F28 1.0 0.3337550000000001 0.22122000000000008 0.3819209999999999 1.0000\n F F29 1.0 0.86134 0.546576 0.079124 1.0000\n F F30 1.0 0.06910400000000001 0.2983140000000001 0.3397889999999999 1.0000\n F F31 1.0 0.817141 0.1655050000000001 0.49368699999999993 1.0000\n F F32 1.0 0.24678600000000003 0.90602 0.754628 1.0000\n F F33 1.0 0.942105 0.9927549999999999 0.672752 1.0000\n F F34 1.0 0.12236800000000002 0.740153 0.934666 1.0000\n F F35 1.0 0.758889 0.45516199999999996 0.254149 1.0000\n F F36 1.0 0.177064 0.19623300000000005 0.52149 1.0000\n F F37 1.0 0.676923 0.8003190000000001 0.980833 1.0000\n F F38 1.0 0.259936 0.547255 0.24412999999999999 1.0000\n F F39 1.0 0.617688 0.26328399999999996 0.563551 1.0000\n F F40 1.0 0.437022 0.0032960000000002154 0.8275589999999998 1.0000\n F F41 1.0 0.7469380000000001 0.09280700000000014 0.7440999999999999 1.0000\n F F42 1.0 0.317181 0.832407 0.00817 1.0000\n F F43 1.0 0.57103 0.698956 0.160327 1.0000\n F F44 1.0 0.3629910000000001 0.45373200000000014 0.422136 1.0000\n F F45 1.0 0.17675 0.07043100000000005 0.8381759999999999 1.0000\n F F46 1.0 0.8805680000000001 0.32848099999999997 0.575925 1.0000\n F F47 1.0 0.8372170000000002 0.7837240000000001 0.11853399999999999 1.0000\n F F48 1.0 0.097043 0.518733 0.3864859999999999 1.0000\n Co Co1 1.0 0.44268860200000004 0.36546224499999996 0.034985099 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c18ac3e-cd0b-4f73-991c-c9b128fef9d7", "mp_id": "mp-776000", "action_prompt": "Insert a Cu atom in the line between atoms at indices 7 and 25, and the inserted atom must be 1.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3Mn2SbP6O24\n_chemical_formula_sum \"Ti3 Mn2 Sb1 P6 O24\"\n_cell_length_a 8.7677868\n_cell_length_b 8.7677868\n_cell_length_c 8.76778687\n_cell_angle_alpha 60.14399787999999\n_cell_angle_beta 60.14399787999999\n_cell_angle_gamma 60.14400391\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.145858 0.1458579999999999 0.145858 1.0000\n Ti Ti2 1.0 0.352831 0.352831 0.352831 1.0000\n Ti Ti3 1.0 0.646243 0.646243 0.646243 1.0000\n Mn Mn1 1.0 0.00047899999999999993 0.000479 0.000479 1.0000\n Mn Mn2 1.0 0.499057 0.4990569999999999 0.499057 1.0000\n Sb Sb1 1.0 0.8521770000000004 0.8521769999999993 0.852177 1.0000\n P P1 1.0 0.748088 0.05164899999999999 0.443106 1.0000\n P P2 1.0 0.05164900000000013 0.4431059999999997 0.748088 1.0000\n P P3 1.0 0.536496 0.26087400000000005 0.957062 1.0000\n P P4 1.0 0.9570620000000001 0.5364959999999999 0.260874 1.0000\n P P5 1.0 0.26087400000000005 0.9570619999999999 0.536496 1.0000\n P P6 1.0 0.44310600000000017 0.7480879999999996 0.051649 1.0000\n O O1 1.0 0.33487199999999995 0.11158800000000002 0.478378 1.0000\n O O2 1.0 0.4783780000000001 0.334872 0.111588 1.0000\n O O3 1.0 0.9102439999999996 0.06474700000000001 0.253522 1.0000\n O O4 1.0 0.11158800000000002 0.478378 0.334872 1.0000\n O O5 1.0 0.806024 0.032822 0.591126 1.0000\n O O6 1.0 0.584734 0.241411 0.421764 1.0000\n O O7 1.0 0.06474700000000003 0.25352199999999997 0.910244 1.0000\n O O8 1.0 0.241411 0.4217639999999999 0.584734 1.0000\n O O9 1.0 0.38456200000000007 0.18974000000000002 0.9995099999999999 1.0000\n O O10 1.0 0.42176400000000014 0.5847339999999996 0.241411 1.0000\n O O11 1.0 0.729771 0.108325 0.952262 1.0000\n O O12 1.0 0.99951 0.38456200000000007 0.18974 1.0000\n O O13 1.0 0.03282199999999992 0.591126 0.806024 1.0000\n O O14 1.0 0.25352200000000014 0.9102439999999997 0.064747 1.0000\n O O15 1.0 0.5507120000000001 0.4208229999999997 0.764197 1.0000\n O O16 1.0 0.5911260000000003 0.806024 0.032822 1.0000\n O O17 1.0 0.764197 0.550712 0.420823 1.0000\n O O18 1.0 0.9522620000000002 0.7297709999999998 0.108325 1.0000\n O O19 1.0 0.42082299999999995 0.7641969999999999 0.550712 1.0000\n O O20 1.0 0.18974000000000005 0.9995099999999999 0.384562 1.0000\n O O21 1.0 0.8830080000000001 0.49936199999999964 0.692578 1.0000\n O O22 1.0 0.108325 0.952262 0.729771 1.0000\n O O23 1.0 0.4993619999999999 0.692578 0.883008 1.0000\n O O24 1.0 0.6925780000000002 0.8830079999999997 0.4993619999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3Mn2SbP6O24Cu\n_chemical_formula_sum \"Ti3 Mn2 Sb1 P6 O24 Cu1\"\n_cell_length_a 8.7677868\n_cell_length_b 8.7677868\n_cell_length_c 8.76778687\n_cell_angle_alpha 60.14399787999999\n_cell_angle_beta 60.14399787999999\n_cell_angle_gamma 60.14400391\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.145858 0.1458579999999999 0.145858 1.0000\n Ti Ti2 1.0 0.352831 0.352831 0.352831 1.0000\n Ti Ti3 1.0 0.646243 0.646243 0.646243 1.0000\n Mn Mn1 1.0 0.00047899999999999993 0.000479 0.000479 1.0000\n Mn Mn2 1.0 0.499057 0.4990569999999999 0.499057 1.0000\n Sb Sb1 1.0 0.8521770000000004 0.8521769999999993 0.852177 1.0000\n P P1 1.0 0.748088 0.05164899999999999 0.443106 1.0000\n P P2 1.0 0.05164900000000013 0.4431059999999997 0.748088 1.0000\n P P3 1.0 0.536496 0.26087400000000005 0.957062 1.0000\n P P4 1.0 0.9570620000000001 0.5364959999999999 0.260874 1.0000\n P P5 1.0 0.26087400000000005 0.9570619999999999 0.536496 1.0000\n P P6 1.0 0.44310600000000017 0.7480879999999996 0.051649 1.0000\n O O1 1.0 0.33487199999999995 0.11158800000000002 0.478378 1.0000\n O O2 1.0 0.4783780000000001 0.334872 0.111588 1.0000\n O O3 1.0 0.9102439999999996 0.06474700000000001 0.253522 1.0000\n O O4 1.0 0.11158800000000002 0.478378 0.334872 1.0000\n O O5 1.0 0.806024 0.032822 0.591126 1.0000\n O O6 1.0 0.584734 0.241411 0.421764 1.0000\n O O7 1.0 0.06474700000000003 0.25352199999999997 0.910244 1.0000\n O O8 1.0 0.241411 0.4217639999999999 0.584734 1.0000\n O O9 1.0 0.38456200000000007 0.18974000000000002 0.9995099999999999 1.0000\n O O10 1.0 0.42176400000000014 0.5847339999999996 0.241411 1.0000\n O O11 1.0 0.729771 0.108325 0.952262 1.0000\n O O12 1.0 0.99951 0.38456200000000007 0.18974 1.0000\n O O13 1.0 0.03282199999999992 0.591126 0.806024 1.0000\n O O14 1.0 0.25352200000000014 0.9102439999999997 0.064747 1.0000\n O O15 1.0 0.5507120000000001 0.4208229999999997 0.764197 1.0000\n O O16 1.0 0.5911260000000003 0.806024 0.032822 1.0000\n O O17 1.0 0.764197 0.550712 0.420823 1.0000\n O O18 1.0 0.9522620000000002 0.7297709999999998 0.108325 1.0000\n O O19 1.0 0.42082299999999995 0.7641969999999999 0.550712 1.0000\n O O20 1.0 0.18974000000000005 0.9995099999999999 0.384562 1.0000\n O O21 1.0 0.8830080000000001 0.49936199999999964 0.692578 1.0000\n O O22 1.0 0.108325 0.952262 0.729771 1.0000\n O O23 1.0 0.4993619999999999 0.692578 0.883008 1.0000\n O O24 1.0 0.6925780000000002 0.8830079999999997 0.4993619999999999 1.0000\n Cu Cu1 1.0 0.0982816630000002 0.5510148779999997 0.590236229 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33304b12-f990-4eb1-b582-b494860fa457", "mp_id": "mp-556656", "action_prompt": "Insert a Og atom in the line between atoms at indices 22 and 6, and the inserted atom must be 4.23 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12B28Cl4O52\n_chemical_formula_sum \"Mn12 B28 Cl4 O52\"\n_cell_length_a 8.77641\n_cell_length_b 8.778342\n_cell_length_c 12.431005\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.480827 0.5357820000000002 0.499098 1.0000\n Mn Mn2 1.0 0.761197 0.252299 0.21956599999999996 1.0000\n Mn Mn3 1.0 0.9808269999999999 0.464218 0.499098 1.0000\n Mn Mn4 1.0 0.738803 0.252299 0.7195659999999998 1.0000\n Mn Mn5 1.0 0.9822300000000002 0.036138 0.503134 1.0000\n Mn Mn6 1.0 0.261197 0.7477010000000001 0.21956599999999996 1.0000\n Mn Mn7 1.0 0.519173 0.464218 0.999098 1.0000\n Mn Mn8 1.0 0.019173 0.5357820000000002 0.999098 1.0000\n Mn Mn9 1.0 0.51777 0.036138 0.003134 1.0000\n Mn Mn10 1.0 0.238803 0.7477010000000001 0.7195659999999998 1.0000\n Mn Mn11 1.0 0.48223000000000005 0.963862 0.503134 1.0000\n Mn Mn12 1.0 0.01777 0.963862 0.003134 1.0000\n B B1 1.0 0.753505 0.5991440000000003 0.6687089999999999 1.0000\n B B2 1.0 0.002949 0.504711 0.248808 1.0000\n B B3 1.0 0.45851400000000003 0.249184 0.351536 1.0000\n B B4 1.0 0.257786 0.246837 0.496077 1.0000\n B B5 1.0 0.002041 0.996606 0.250416 1.0000\n B B6 1.0 0.502041 0.003394 0.250416 1.0000\n B B7 1.0 0.904717 0.750043 0.819856 1.0000\n B B8 1.0 0.246495 0.400856 0.168709 1.0000\n B B9 1.0 0.246118 0.09788 0.169597 1.0000\n B B10 1.0 0.041486 0.249184 0.851536 1.0000\n B B11 1.0 0.595283 0.750043 0.319856 1.0000\n B B12 1.0 0.541486 0.7508160000000004 0.851536 1.0000\n B B13 1.0 0.253882 0.09788 0.669597 1.0000\n B B14 1.0 0.757786 0.753163 0.496077 1.0000\n B B15 1.0 0.753882 0.90212 0.669597 1.0000\n B B16 1.0 0.746495 0.5991440000000003 0.168709 1.0000\n B B17 1.0 0.9979590000000002 0.003394 0.7504159999999997 1.0000\n B B18 1.0 0.253505 0.400856 0.6687089999999999 1.0000\n B B19 1.0 0.9585140000000001 0.7508160000000004 0.351536 1.0000\n B B20 1.0 0.502949 0.49528900000000003 0.248808 1.0000\n B B21 1.0 0.242214 0.246837 0.996077 1.0000\n B B22 1.0 0.997051 0.49528900000000003 0.748808 1.0000\n B B23 1.0 0.497051 0.504711 0.748808 1.0000\n B B24 1.0 0.404717 0.249957 0.819856 1.0000\n B B25 1.0 0.095283 0.249957 0.319856 1.0000\n B B26 1.0 0.746118 0.90212 0.169597 1.0000\n B B27 1.0 0.742214 0.753163 0.996077 1.0000\n B B28 1.0 0.49795900000000004 0.996606 0.7504159999999997 1.0000\n Cl Cl1 1.0 0.773565 0.250154 0.510644 1.0000\n Cl Cl2 1.0 0.226435 0.7498460000000003 0.010644 1.0000\n Cl Cl3 1.0 0.273565 0.7498460000000003 0.510644 1.0000\n Cl Cl4 1.0 0.726435 0.250154 0.010644 1.0000\n O O1 1.0 0.615102 0.6768060000000002 0.934751 1.0000\n O O2 1.0 0.4700289999999999 0.841702 0.274167 1.0000\n O O3 1.0 0.9700290000000001 0.158298 0.274167 1.0000\n O O4 1.0 0.8151560000000001 0.6369570000000003 0.064875 1.0000\n O O5 1.0 0.884898 0.6768060000000002 0.434751 1.0000\n O O6 1.0 0.643213 0.817774 0.422173 1.0000\n O O7 1.0 0.660362 0.48788800000000004 0.726297 1.0000\n O O8 1.0 0.532399 0.907712 0.8513799999999998 1.0000\n O O9 1.0 0.04167100000000001 0.6674100000000001 0.277704 1.0000\n O O10 1.0 0.529971 0.158298 0.7741669999999999 1.0000\n O O11 1.0 0.179415 0.12433800000000002 0.062901 1.0000\n O O12 1.0 0.384898 0.32319400000000015 0.434751 1.0000\n O O13 1.0 0.593032 0.535195 0.153117 1.0000\n O O14 1.0 0.835978 0.02382200000000001 0.724175 1.0000\n O O15 1.0 0.406968 0.4648050000000001 0.6531169999999998 1.0000\n O O16 1.0 0.906968 0.535195 0.6531169999999998 1.0000\n O O17 1.0 0.820585 0.875662 0.5629009999999999 1.0000\n O O18 1.0 0.356787 0.18222600000000005 0.922173 1.0000\n O O19 1.0 0.045969 0.406108 0.339027 1.0000\n O O20 1.0 0.339638 0.512112 0.226297 1.0000\n O O21 1.0 0.454031 0.406108 0.839027 1.0000\n O O22 1.0 0.664022 0.02382200000000001 0.22417499999999999 1.0000\n O O23 1.0 0.029971 0.841702 0.7741669999999999 1.0000\n O O24 1.0 0.115102 0.32319400000000015 0.934751 1.0000\n O O25 1.0 0.315156 0.3630430000000001 0.064875 1.0000\n O O26 1.0 0.46760100000000004 0.09228800000000002 0.35137999999999997 1.0000\n O O27 1.0 0.9676010000000002 0.907712 0.35137999999999997 1.0000\n O O28 1.0 0.954031 0.593892 0.839027 1.0000\n O O29 1.0 0.18484400000000004 0.3630430000000001 0.564875 1.0000\n O O30 1.0 0.272233 0.250038 0.735673 1.0000\n O O31 1.0 0.592231 0.942876 0.65932 1.0000\n O O32 1.0 0.684844 0.6369570000000003 0.564875 1.0000\n O O33 1.0 0.679415 0.875662 0.062901 1.0000\n O O34 1.0 0.092231 0.057124000000000015 0.65932 1.0000\n O O35 1.0 0.545969 0.593892 0.339027 1.0000\n O O36 1.0 0.335978 0.9761780000000001 0.724175 1.0000\n O O37 1.0 0.093032 0.4648050000000001 0.153117 1.0000\n O O38 1.0 0.458329 0.6674100000000001 0.777704 1.0000\n O O39 1.0 0.839638 0.48788800000000004 0.226297 1.0000\n O O40 1.0 0.541671 0.33259 0.277704 1.0000\n O O41 1.0 0.727767 0.749962 0.23567299999999997 1.0000\n O O42 1.0 0.407769 0.057124000000000015 0.15932 1.0000\n O O43 1.0 0.958329 0.33259 0.777704 1.0000\n O O44 1.0 0.160362 0.512112 0.726297 1.0000\n O O45 1.0 0.227767 0.250038 0.23567299999999997 1.0000\n O O46 1.0 0.320585 0.12433800000000002 0.5629009999999999 1.0000\n O O47 1.0 0.032399 0.09228800000000002 0.8513799999999998 1.0000\n O O48 1.0 0.16402200000000006 0.9761780000000001 0.22417499999999999 1.0000\n O O49 1.0 0.772233 0.749962 0.735673 1.0000\n O O50 1.0 0.907769 0.942876 0.15932 1.0000\n O O51 1.0 0.143213 0.18222600000000005 0.422173 1.0000\n O O52 1.0 0.856787 0.817774 0.922173 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12B28Cl4O52Og\n_chemical_formula_sum \"Mn12 B28 Cl4 O52 Og1\"\n_cell_length_a 8.77641\n_cell_length_b 8.778342\n_cell_length_c 12.431005\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.480827 0.5357820000000002 0.499098 1.0000\n Mn Mn2 1.0 0.761197 0.252299 0.21956599999999996 1.0000\n Mn Mn3 1.0 0.9808269999999999 0.464218 0.499098 1.0000\n Mn Mn4 1.0 0.738803 0.252299 0.7195659999999998 1.0000\n Mn Mn5 1.0 0.9822300000000002 0.036138 0.503134 1.0000\n Mn Mn6 1.0 0.261197 0.7477010000000001 0.21956599999999996 1.0000\n Mn Mn7 1.0 0.519173 0.464218 0.999098 1.0000\n Mn Mn8 1.0 0.019173 0.5357820000000002 0.999098 1.0000\n Mn Mn9 1.0 0.51777 0.036138 0.003134 1.0000\n Mn Mn10 1.0 0.238803 0.7477010000000001 0.7195659999999998 1.0000\n Mn Mn11 1.0 0.48223000000000005 0.963862 0.503134 1.0000\n Mn Mn12 1.0 0.01777 0.963862 0.003134 1.0000\n B B1 1.0 0.753505 0.5991440000000003 0.6687089999999999 1.0000\n B B2 1.0 0.002949 0.504711 0.248808 1.0000\n B B3 1.0 0.45851400000000003 0.249184 0.351536 1.0000\n B B4 1.0 0.257786 0.246837 0.496077 1.0000\n B B5 1.0 0.002041 0.996606 0.250416 1.0000\n B B6 1.0 0.502041 0.003394 0.250416 1.0000\n B B7 1.0 0.904717 0.750043 0.819856 1.0000\n B B8 1.0 0.246495 0.400856 0.168709 1.0000\n B B9 1.0 0.246118 0.09788 0.169597 1.0000\n B B10 1.0 0.041486 0.249184 0.851536 1.0000\n B B11 1.0 0.595283 0.750043 0.319856 1.0000\n B B12 1.0 0.541486 0.7508160000000004 0.851536 1.0000\n B B13 1.0 0.253882 0.09788 0.669597 1.0000\n B B14 1.0 0.757786 0.753163 0.496077 1.0000\n B B15 1.0 0.753882 0.90212 0.669597 1.0000\n B B16 1.0 0.746495 0.5991440000000003 0.168709 1.0000\n B B17 1.0 0.9979590000000002 0.003394 0.7504159999999997 1.0000\n B B18 1.0 0.253505 0.400856 0.6687089999999999 1.0000\n B B19 1.0 0.9585140000000001 0.7508160000000004 0.351536 1.0000\n B B20 1.0 0.502949 0.49528900000000003 0.248808 1.0000\n B B21 1.0 0.242214 0.246837 0.996077 1.0000\n B B22 1.0 0.997051 0.49528900000000003 0.748808 1.0000\n B B23 1.0 0.497051 0.504711 0.748808 1.0000\n B B24 1.0 0.404717 0.249957 0.819856 1.0000\n B B25 1.0 0.095283 0.249957 0.319856 1.0000\n B B26 1.0 0.746118 0.90212 0.169597 1.0000\n B B27 1.0 0.742214 0.753163 0.996077 1.0000\n B B28 1.0 0.49795900000000004 0.996606 0.7504159999999997 1.0000\n Cl Cl1 1.0 0.773565 0.250154 0.510644 1.0000\n Cl Cl2 1.0 0.226435 0.7498460000000003 0.010644 1.0000\n Cl Cl3 1.0 0.273565 0.7498460000000003 0.510644 1.0000\n Cl Cl4 1.0 0.726435 0.250154 0.010644 1.0000\n O O1 1.0 0.615102 0.6768060000000002 0.934751 1.0000\n O O2 1.0 0.4700289999999999 0.841702 0.274167 1.0000\n O O3 1.0 0.9700290000000001 0.158298 0.274167 1.0000\n O O4 1.0 0.8151560000000001 0.6369570000000003 0.064875 1.0000\n O O5 1.0 0.884898 0.6768060000000002 0.434751 1.0000\n O O6 1.0 0.643213 0.817774 0.422173 1.0000\n O O7 1.0 0.660362 0.48788800000000004 0.726297 1.0000\n O O8 1.0 0.532399 0.907712 0.8513799999999998 1.0000\n O O9 1.0 0.04167100000000001 0.6674100000000001 0.277704 1.0000\n O O10 1.0 0.529971 0.158298 0.7741669999999999 1.0000\n O O11 1.0 0.179415 0.12433800000000002 0.062901 1.0000\n O O12 1.0 0.384898 0.32319400000000015 0.434751 1.0000\n O O13 1.0 0.593032 0.535195 0.153117 1.0000\n O O14 1.0 0.835978 0.02382200000000001 0.724175 1.0000\n O O15 1.0 0.406968 0.4648050000000001 0.6531169999999998 1.0000\n O O16 1.0 0.906968 0.535195 0.6531169999999998 1.0000\n O O17 1.0 0.820585 0.875662 0.5629009999999999 1.0000\n O O18 1.0 0.356787 0.18222600000000005 0.922173 1.0000\n O O19 1.0 0.045969 0.406108 0.339027 1.0000\n O O20 1.0 0.339638 0.512112 0.226297 1.0000\n O O21 1.0 0.454031 0.406108 0.839027 1.0000\n O O22 1.0 0.664022 0.02382200000000001 0.22417499999999999 1.0000\n O O23 1.0 0.029971 0.841702 0.7741669999999999 1.0000\n O O24 1.0 0.115102 0.32319400000000015 0.934751 1.0000\n O O25 1.0 0.315156 0.3630430000000001 0.064875 1.0000\n O O26 1.0 0.46760100000000004 0.09228800000000002 0.35137999999999997 1.0000\n O O27 1.0 0.9676010000000002 0.907712 0.35137999999999997 1.0000\n O O28 1.0 0.954031 0.593892 0.839027 1.0000\n O O29 1.0 0.18484400000000004 0.3630430000000001 0.564875 1.0000\n O O30 1.0 0.272233 0.250038 0.735673 1.0000\n O O31 1.0 0.592231 0.942876 0.65932 1.0000\n O O32 1.0 0.684844 0.6369570000000003 0.564875 1.0000\n O O33 1.0 0.679415 0.875662 0.062901 1.0000\n O O34 1.0 0.092231 0.057124000000000015 0.65932 1.0000\n O O35 1.0 0.545969 0.593892 0.339027 1.0000\n O O36 1.0 0.335978 0.9761780000000001 0.724175 1.0000\n O O37 1.0 0.093032 0.4648050000000001 0.153117 1.0000\n O O38 1.0 0.458329 0.6674100000000001 0.777704 1.0000\n O O39 1.0 0.839638 0.48788800000000004 0.226297 1.0000\n O O40 1.0 0.541671 0.33259 0.277704 1.0000\n O O41 1.0 0.727767 0.749962 0.23567299999999997 1.0000\n O O42 1.0 0.407769 0.057124000000000015 0.15932 1.0000\n O O43 1.0 0.958329 0.33259 0.777704 1.0000\n O O44 1.0 0.160362 0.512112 0.726297 1.0000\n O O45 1.0 0.227767 0.250038 0.23567299999999997 1.0000\n O O46 1.0 0.320585 0.12433800000000002 0.5629009999999999 1.0000\n O O47 1.0 0.032399 0.09228800000000002 0.8513799999999998 1.0000\n O O48 1.0 0.16402200000000006 0.9761780000000001 0.22417499999999999 1.0000\n O O49 1.0 0.772233 0.749962 0.735673 1.0000\n O O50 1.0 0.907769 0.942876 0.15932 1.0000\n O O51 1.0 0.143213 0.18222600000000005 0.422173 1.0000\n O O52 1.0 0.856787 0.817774 0.922173 1.0000\n Og Og1 1.0 0.5588263099999999 0.6131328250000001 0.645212918 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b4cf741-4b08-4542-ab71-cc87d56a7b0f", "mp_id": "mp-673174", "action_prompt": "Insert a Ta atom in the line between atoms at indices 28 and 3, and the inserted atom must be 2.95 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe24N9\n_chemical_formula_sum \"Fe24 N9\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe24N9Ta\n_chemical_formula_sum \"Fe24 N9 Ta1\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n Ta Ta1 1.0 0.8018870690000002 0.42399387300000013 0.302620481 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a64d3ddf-000e-4ca6-a8bf-348f2136710d", "mp_id": "mp-640383", "action_prompt": "Insert a Pm atom in the line between atoms at indices 6 and 30, and the inserted atom must be 2.67 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho20Ni4Sb8\n_chemical_formula_sum \"Ho20 Ni4 Sb8\"\n_cell_length_a 7.90777468\n_cell_length_b 8.69236289\n_cell_length_c 12.08376576\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.32140359 0.5379782 0.4332247699999999 1.0000\n Ho Ho2 1.0 0.8719584399999997 0.25 0.8080263699999999 1.0000\n Ho Ho3 1.0 0.17859641 0.5379782 0.93322477 1.0000\n Ho Ho4 1.0 0.32140359 0.9620218 0.4332247699999999 1.0000\n Ho Ho5 1.0 0.12804155999999997 0.75 0.19197363 1.0000\n Ho Ho6 1.0 0.8410445599999997 0.75 0.7953259199999999 1.0000\n Ho Ho7 1.0 0.37195844 0.75 0.6919736299999998 1.0000\n Ho Ho8 1.0 0.95505496 0.75 0.50075946 1.0000\n Ho Ho9 1.0 0.45505496 0.25 0.9992405399999998 1.0000\n Ho Ho10 1.0 0.6785964099999997 0.46202180000000004 0.56677523 1.0000\n Ho Ho11 1.0 0.82140359 0.0379782 0.06677523 1.0000\n Ho Ho12 1.0 0.65895544 0.75 0.29532592 1.0000\n Ho Ho13 1.0 0.54494504 0.75 0.0007594599999999999 1.0000\n Ho Ho14 1.0 0.04494504 0.25 0.49924054 1.0000\n Ho Ho15 1.0 0.6785964099999997 0.0379782 0.56677523 1.0000\n Ho Ho16 1.0 0.17859641 0.9620218 0.93322477 1.0000\n Ho Ho17 1.0 0.62804156 0.25 0.30802637 1.0000\n Ho Ho18 1.0 0.34104456 0.25 0.70467408 1.0000\n Ho Ho19 1.0 0.82140359 0.46202180000000004 0.06677523 1.0000\n Ho Ho20 1.0 0.15895544 0.25 0.20467407999999995 1.0000\n Ni Ni1 1.0 0.9260218799999997 0.75 0.0112354 1.0000\n Ni Ni2 1.0 0.57397812 0.75 0.5112354 1.0000\n Ni Ni3 1.0 0.07397812 0.25 0.9887645999999999 1.0000\n Ni Ni4 1.0 0.42602188 0.25 0.4887646 1.0000\n Sb Sb1 1.0 0.93337186 0.49264198 0.32664775 1.0000\n Sb Sb2 1.0 0.43337186 0.50735802 0.17335225 1.0000\n Sb Sb3 1.0 0.43337186 0.9926419799999999 0.17335225 1.0000\n Sb Sb4 1.0 0.56662814 0.49264198 0.82664775 1.0000\n Sb Sb5 1.0 0.06662814 0.50735802 0.67335225 1.0000\n Sb Sb6 1.0 0.56662814 0.007358020000000001 0.82664775 1.0000\n Sb Sb7 1.0 0.93337186 0.007358020000000001 0.32664775 1.0000\n Sb Sb8 1.0 0.06662814 0.9926419799999999 0.67335225 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho20Ni4Sb8Pm\n_chemical_formula_sum \"Ho20 Ni4 Sb8 Pm1\"\n_cell_length_a 7.90777468\n_cell_length_b 8.69236289\n_cell_length_c 12.08376576\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.32140359 0.5379782 0.4332247699999999 1.0000\n Ho Ho2 1.0 0.8719584399999997 0.25 0.8080263699999999 1.0000\n Ho Ho3 1.0 0.17859641 0.5379782 0.93322477 1.0000\n Ho Ho4 1.0 0.32140359 0.9620218 0.4332247699999999 1.0000\n Ho Ho5 1.0 0.12804155999999997 0.75 0.19197363 1.0000\n Ho Ho6 1.0 0.8410445599999997 0.75 0.7953259199999999 1.0000\n Ho Ho7 1.0 0.37195844 0.75 0.6919736299999998 1.0000\n Ho Ho8 1.0 0.95505496 0.75 0.50075946 1.0000\n Ho Ho9 1.0 0.45505496 0.25 0.9992405399999998 1.0000\n Ho Ho10 1.0 0.6785964099999997 0.46202180000000004 0.56677523 1.0000\n Ho Ho11 1.0 0.82140359 0.0379782 0.06677523 1.0000\n Ho Ho12 1.0 0.65895544 0.75 0.29532592 1.0000\n Ho Ho13 1.0 0.54494504 0.75 0.0007594599999999999 1.0000\n Ho Ho14 1.0 0.04494504 0.25 0.49924054 1.0000\n Ho Ho15 1.0 0.6785964099999997 0.0379782 0.56677523 1.0000\n Ho Ho16 1.0 0.17859641 0.9620218 0.93322477 1.0000\n Ho Ho17 1.0 0.62804156 0.25 0.30802637 1.0000\n Ho Ho18 1.0 0.34104456 0.25 0.70467408 1.0000\n Ho Ho19 1.0 0.82140359 0.46202180000000004 0.06677523 1.0000\n Ho Ho20 1.0 0.15895544 0.25 0.20467407999999995 1.0000\n Ni Ni1 1.0 0.9260218799999997 0.75 0.0112354 1.0000\n Ni Ni2 1.0 0.57397812 0.75 0.5112354 1.0000\n Ni Ni3 1.0 0.07397812 0.25 0.9887645999999999 1.0000\n Ni Ni4 1.0 0.42602188 0.25 0.4887646 1.0000\n Sb Sb1 1.0 0.93337186 0.49264198 0.32664775 1.0000\n Sb Sb2 1.0 0.43337186 0.50735802 0.17335225 1.0000\n Sb Sb3 1.0 0.43337186 0.9926419799999999 0.17335225 1.0000\n Sb Sb4 1.0 0.56662814 0.49264198 0.82664775 1.0000\n Sb Sb5 1.0 0.06662814 0.50735802 0.67335225 1.0000\n Sb Sb6 1.0 0.56662814 0.007358020000000001 0.82664775 1.0000\n Sb Sb7 1.0 0.93337186 0.007358020000000001 0.32664775 1.0000\n Sb Sb8 1.0 0.06662814 0.9926419799999999 0.67335225 1.0000\n Pm Pm1 1.0 0.53869822574 0.52943533194 0.5834718436399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20eed7b1-61b7-4750-b607-3603d54e40fa", "mp_id": "mp-1224597", "action_prompt": "Insert a Ba atom in the line between atoms at indices 13 and 40, and the inserted atom must be 1.90 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Nb8As8O44\n_chemical_formula_sum \"K8 Nb8 As8 O44\"\n_cell_length_a 10.52112835\n_cell_length_b 10.01505432\n_cell_length_c 10.36661248\n_cell_angle_alpha 83.00976495\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2141601 0.7384325099999999 0.5346276600000001 1.0000\n K K2 1.0 0.7141601 0.26156749 0.46537234000000005 1.0000\n K K3 1.0 0.79805048 0.26083311 0.9318067 1.0000\n K K4 1.0 0.29805048 0.73916689 0.0681933 1.0000\n K K5 1.0 0.99907406 0.49707464 0.24941927 1.0000\n K K6 1.0 0.49907406 0.50292536 0.7505807300000003 1.0000\n K K7 1.0 0.06965429 0.9866018199999999 0.75613092 1.0000\n K K8 1.0 0.56965429 0.01339818 0.24386908 1.0000\n Nb Nb1 1.0 0.09304695 0.14384601 0.38368287 1.0000\n Nb Nb2 1.0 0.59304695 0.85615399 0.6163171300000001 1.0000\n Nb Nb3 1.0 0.906103 0.8555219099999999 0.11490853000000001 1.0000\n Nb Nb4 1.0 0.40610300000000005 0.14447809 0.88509147 1.0000\n Nb Nb5 1.0 0.31831298 0.43549634 0.39664747 1.0000\n Nb Nb6 1.0 0.81831298 0.56450366 0.60335253 1.0000\n Nb Nb7 1.0 0.68258814 0.56080516 0.10355191 1.0000\n Nb Nb8 1.0 0.18258814 0.4391948399999999 0.8964480900000001 1.0000\n As As1 1.0 0.38563564 0.11079030000000001 0.55946052 1.0000\n As As2 1.0 0.8856356400000001 0.8892097 0.44053948 1.0000\n As As3 1.0 0.60950448 0.8861934899999998 0.9416513200000001 1.0000\n As As4 1.0 0.10950448 0.11380650999999999 0.05834868 1.0000\n As As5 1.0 0.0789773 0.3679365599999999 0.6061071 1.0000\n As As6 1.0 0.5789773 0.6320634399999999 0.39389290000000005 1.0000\n As As7 1.0 0.9217323700000001 0.63421602 0.8938789000000001 1.0000\n As As8 1.0 0.4217323700000001 0.36578397999999995 0.10612110000000002 1.0000\n O O1 1.0 0.19042055 0.31185951 0.35057821 1.0000\n O O2 1.0 0.69042055 0.6881404899999999 0.64942179 1.0000\n O O3 1.0 0.8105246900000002 0.6866452399999999 0.1474043 1.0000\n O O4 1.0 0.31052469 0.3133547599999999 0.8525957000000001 1.0000\n O O5 1.0 0.9411388 0.20916556 0.33952707 1.0000\n O O6 1.0 0.4411388 0.7908344399999999 0.66047293 1.0000\n O O7 1.0 0.0571709 0.7922393899999999 0.16438277 1.0000\n O O8 1.0 0.5571709 0.20776060999999996 0.8356172300000001 1.0000\n O O9 1.0 0.34758334 0.07175314 0.72153538 1.0000\n O O10 1.0 0.8475833399999999 0.92824686 0.27846462000000005 1.0000\n O O11 1.0 0.64650017 0.9271356500000001 0.78053109 1.0000\n O O12 1.0 0.14650017 0.07286434999999998 0.21946891 1.0000\n O O13 1.0 0.21589515 0.45226148999999993 0.56400257 1.0000\n O O14 1.0 0.71589515 0.54773851 0.4359974300000001 1.0000\n O O15 1.0 0.78573559 0.54762468 0.9356781700000001 1.0000\n O O16 1.0 0.28573559 0.45237531999999997 0.06432183000000001 1.0000\n O O17 1.0 0.44449570000000005 0.36533609999999994 0.26809352 1.0000\n O O18 1.0 0.9444957000000002 0.6346639 0.73190648 1.0000\n O O19 1.0 0.55676265 0.6337085399999999 0.23157494 1.0000\n O O20 1.0 0.05676265 0.36629146 0.76842506 1.0000\n O O21 1.0 0.26042876 0.58694287 0.30826644 1.0000\n O O22 1.0 0.76042876 0.41305713 0.69173356 1.0000\n O O23 1.0 0.7391675500000001 0.41187539 0.19599139 1.0000\n O O24 1.0 0.23916755 0.58812461 0.80400861 1.0000\n O O25 1.0 0.41448913 0.27594079 0.5290892400000001 1.0000\n O O26 1.0 0.91448913 0.7240592099999998 0.47091076 1.0000\n O O27 1.0 0.58155439 0.72089262 0.9716332300000001 1.0000\n O O28 1.0 0.08155439 0.27910738 0.02836677 1.0000\n O O29 1.0 0.27109387 0.04460306999999998 0.47419449000000014 1.0000\n O O30 1.0 0.7710938699999998 0.9553969299999999 0.52580551 1.0000\n O O31 1.0 0.71938565 0.95083368 0.03439078 1.0000\n O O32 1.0 0.21938565000000002 0.04916631999999999 0.96560922 1.0000\n O O33 1.0 0.079471 0.20543573 0.57756015 1.0000\n O O34 1.0 0.579471 0.79456427 0.42243985 1.0000\n O O35 1.0 0.92165007 0.79728311 0.92157392 1.0000\n O O36 1.0 0.42165007 0.20271688999999998 0.07842608 1.0000\n O O37 1.0 0.02861938 0.96095184 0.47436210000000006 1.0000\n O O38 1.0 0.52861938 0.03904816 0.5256379 1.0000\n O O39 1.0 0.9674072899999999 0.03952235999999999 0.024754 1.0000\n O O40 1.0 0.46740729 0.96047764 0.9752460000000001 1.0000\n O O41 1.0 0.46312118999999996 0.54405443 0.4800315700000001 1.0000\n O O42 1.0 0.96312119 0.45594557 0.51996843 1.0000\n O O43 1.0 0.5384434 0.45266483 0.020099920000000004 1.0000\n O O44 1.0 0.0384434 0.5473351699999998 0.9799000800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Nb8As8O44Ba\n_chemical_formula_sum \"K8 Nb8 As8 O44 Ba1\"\n_cell_length_a 10.52112835\n_cell_length_b 10.01505432\n_cell_length_c 10.36661248\n_cell_angle_alpha 83.00976495\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2141601 0.7384325099999999 0.5346276600000001 1.0000\n K K2 1.0 0.7141601 0.26156749 0.46537234000000005 1.0000\n K K3 1.0 0.79805048 0.26083311 0.9318067 1.0000\n K K4 1.0 0.29805048 0.73916689 0.0681933 1.0000\n K K5 1.0 0.99907406 0.49707464 0.24941927 1.0000\n K K6 1.0 0.49907406 0.50292536 0.7505807300000003 1.0000\n K K7 1.0 0.06965429 0.9866018199999999 0.75613092 1.0000\n K K8 1.0 0.56965429 0.01339818 0.24386908 1.0000\n Nb Nb1 1.0 0.09304695 0.14384601 0.38368287 1.0000\n Nb Nb2 1.0 0.59304695 0.85615399 0.6163171300000001 1.0000\n Nb Nb3 1.0 0.906103 0.8555219099999999 0.11490853000000001 1.0000\n Nb Nb4 1.0 0.40610300000000005 0.14447809 0.88509147 1.0000\n Nb Nb5 1.0 0.31831298 0.43549634 0.39664747 1.0000\n Nb Nb6 1.0 0.81831298 0.56450366 0.60335253 1.0000\n Nb Nb7 1.0 0.68258814 0.56080516 0.10355191 1.0000\n Nb Nb8 1.0 0.18258814 0.4391948399999999 0.8964480900000001 1.0000\n As As1 1.0 0.38563564 0.11079030000000001 0.55946052 1.0000\n As As2 1.0 0.8856356400000001 0.8892097 0.44053948 1.0000\n As As3 1.0 0.60950448 0.8861934899999998 0.9416513200000001 1.0000\n As As4 1.0 0.10950448 0.11380650999999999 0.05834868 1.0000\n As As5 1.0 0.0789773 0.3679365599999999 0.6061071 1.0000\n As As6 1.0 0.5789773 0.6320634399999999 0.39389290000000005 1.0000\n As As7 1.0 0.9217323700000001 0.63421602 0.8938789000000001 1.0000\n As As8 1.0 0.4217323700000001 0.36578397999999995 0.10612110000000002 1.0000\n O O1 1.0 0.19042055 0.31185951 0.35057821 1.0000\n O O2 1.0 0.69042055 0.6881404899999999 0.64942179 1.0000\n O O3 1.0 0.8105246900000002 0.6866452399999999 0.1474043 1.0000\n O O4 1.0 0.31052469 0.3133547599999999 0.8525957000000001 1.0000\n O O5 1.0 0.9411388 0.20916556 0.33952707 1.0000\n O O6 1.0 0.4411388 0.7908344399999999 0.66047293 1.0000\n O O7 1.0 0.0571709 0.7922393899999999 0.16438277 1.0000\n O O8 1.0 0.5571709 0.20776060999999996 0.8356172300000001 1.0000\n O O9 1.0 0.34758334 0.07175314 0.72153538 1.0000\n O O10 1.0 0.8475833399999999 0.92824686 0.27846462000000005 1.0000\n O O11 1.0 0.64650017 0.9271356500000001 0.78053109 1.0000\n O O12 1.0 0.14650017 0.07286434999999998 0.21946891 1.0000\n O O13 1.0 0.21589515 0.45226148999999993 0.56400257 1.0000\n O O14 1.0 0.71589515 0.54773851 0.4359974300000001 1.0000\n O O15 1.0 0.78573559 0.54762468 0.9356781700000001 1.0000\n O O16 1.0 0.28573559 0.45237531999999997 0.06432183000000001 1.0000\n O O17 1.0 0.44449570000000005 0.36533609999999994 0.26809352 1.0000\n O O18 1.0 0.9444957000000002 0.6346639 0.73190648 1.0000\n O O19 1.0 0.55676265 0.6337085399999999 0.23157494 1.0000\n O O20 1.0 0.05676265 0.36629146 0.76842506 1.0000\n O O21 1.0 0.26042876 0.58694287 0.30826644 1.0000\n O O22 1.0 0.76042876 0.41305713 0.69173356 1.0000\n O O23 1.0 0.7391675500000001 0.41187539 0.19599139 1.0000\n O O24 1.0 0.23916755 0.58812461 0.80400861 1.0000\n O O25 1.0 0.41448913 0.27594079 0.5290892400000001 1.0000\n O O26 1.0 0.91448913 0.7240592099999998 0.47091076 1.0000\n O O27 1.0 0.58155439 0.72089262 0.9716332300000001 1.0000\n O O28 1.0 0.08155439 0.27910738 0.02836677 1.0000\n O O29 1.0 0.27109387 0.04460306999999998 0.47419449000000014 1.0000\n O O30 1.0 0.7710938699999998 0.9553969299999999 0.52580551 1.0000\n O O31 1.0 0.71938565 0.95083368 0.03439078 1.0000\n O O32 1.0 0.21938565000000002 0.04916631999999999 0.96560922 1.0000\n O O33 1.0 0.079471 0.20543573 0.57756015 1.0000\n O O34 1.0 0.579471 0.79456427 0.42243985 1.0000\n O O35 1.0 0.92165007 0.79728311 0.92157392 1.0000\n O O36 1.0 0.42165007 0.20271688999999998 0.07842608 1.0000\n O O37 1.0 0.02861938 0.96095184 0.47436210000000006 1.0000\n O O38 1.0 0.52861938 0.03904816 0.5256379 1.0000\n O O39 1.0 0.9674072899999999 0.03952235999999999 0.024754 1.0000\n O O40 1.0 0.46740729 0.96047764 0.9752460000000001 1.0000\n O O41 1.0 0.46312118999999996 0.54405443 0.4800315700000001 1.0000\n O O42 1.0 0.96312119 0.45594557 0.51996843 1.0000\n O O43 1.0 0.5384434 0.45266483 0.020099920000000004 1.0000\n O O44 1.0 0.0384434 0.5473351699999998 0.9799000800000002 1.0000\n Ba Ba1 1.0 0.6949532776 0.49877836519999996 0.4927170567 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3030e149-84f4-47eb-aa03-75f791c39988", "mp_id": "mp-557081", "action_prompt": "Insert a Ru atom in the line between atoms at indices 37 and 17, and the inserted atom must be 3.57 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba14Cr14O42\n_chemical_formula_sum \"Ba14 Cr14 O42\"\n_cell_length_a 5.74069414\n_cell_length_b 5.74069414\n_cell_length_c 32.846124\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.605833 1.0000\n Ba Ba2 1.0 0.0 0.0 0.10583300000000002 1.0000\n Ba Ba3 1.0 0.3333329999999998 0.6666669999999998 0.321158 1.0000\n Ba Ba4 1.0 0.6666669999999999 0.333333 0.678842 1.0000\n Ba Ba5 1.0 0.0 0.0 0.394167 1.0000\n Ba Ba6 1.0 0.3333329999999998 0.6666669999999998 0.039017 1.0000\n Ba Ba7 1.0 0.3333329999999998 0.6666669999999998 0.178842 1.0000\n Ba Ba8 1.0 0.6666669999999999 0.333333 0.539017 1.0000\n Ba Ba9 1.0 0.6666669999999999 0.333333 0.960983 1.0000\n Ba Ba10 1.0 0.6666669999999999 0.333333 0.821158 1.0000\n Ba Ba11 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Ba Ba12 1.0 0.0 0.0 0.894167 1.0000\n Ba Ba13 1.0 0.3333329999999998 0.6666669999999998 0.460983 1.0000\n Ba Ba14 1.0 0.3333329999999998 0.6666669999999998 0.75 1.0000\n Cr Cr1 1.0 0.3333329999999998 0.6666669999999998 0.645512 1.0000\n Cr Cr2 1.0 0.6666669999999999 0.333333 0.354488 1.0000\n Cr Cr3 1.0 0.3333329999999998 0.6666669999999998 0.56512 1.0000\n Cr Cr4 1.0 0.6666669999999999 0.333333 0.43488 1.0000\n Cr Cr5 1.0 0.0 0.0 0.20998200000000003 1.0000\n Cr Cr6 1.0 0.0 0.0 0.290018 1.0000\n Cr Cr7 1.0 0.6666669999999999 0.333333 0.145512 1.0000\n Cr Cr8 1.0 0.0 0.0 0.709982 1.0000\n Cr Cr9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr10 1.0 0.0 0.0 0.790018 1.0000\n Cr Cr11 1.0 0.3333329999999998 0.6666669999999998 0.93488 1.0000\n Cr Cr12 1.0 0.6666669999999999 0.333333 0.06512 1.0000\n Cr Cr13 1.0 0.3333329999999998 0.6666669999999998 0.854488 1.0000\n Cr Cr14 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.29403399999999996 0.147017 0.75 1.0000\n O O2 1.0 0.8529829999999999 0.705966 0.75 1.0000\n O O3 1.0 0.32905199999999996 0.164526 0.321805 1.0000\n O O4 1.0 0.8529830000000002 0.147017 0.75 1.0000\n O O5 1.0 0.47964399999999996 0.520356 0.606471 1.0000\n O O6 1.0 0.169962 0.339925 0.534742 1.0000\n O O7 1.0 0.16452599999999998 0.329052 0.821805 1.0000\n O O8 1.0 0.959287 0.4796439999999999 0.106471 1.0000\n O O9 1.0 0.04071299999999997 0.520356 0.606471 1.0000\n O O10 1.0 0.47964399999999996 0.9592869999999999 0.893529 1.0000\n O O11 1.0 0.14701699999999998 0.294034 0.25 1.0000\n O O12 1.0 0.339925 0.16996199999999997 0.03474200000000001 1.0000\n O O13 1.0 0.16996199999999997 0.8300379999999999 0.965258 1.0000\n O O14 1.0 0.32905199999999996 0.164526 0.178195 1.0000\n O O15 1.0 0.8300379999999999 0.16996199999999997 0.465258 1.0000\n O O16 1.0 0.6600749999999999 0.8300379999999999 0.965258 1.0000\n O O17 1.0 0.670948 0.835474 0.821805 1.0000\n O O18 1.0 0.164526 0.835474 0.678195 1.0000\n O O19 1.0 0.04071299999999997 0.520356 0.893529 1.0000\n O O20 1.0 0.164526 0.835474 0.821805 1.0000\n O O21 1.0 0.8300379999999999 0.16996199999999997 0.03474200000000001 1.0000\n O O22 1.0 0.6600749999999999 0.8300379999999999 0.534742 1.0000\n O O23 1.0 0.16996199999999997 0.8300379999999999 0.534742 1.0000\n O O24 1.0 0.8354739999999998 0.6709479999999999 0.178195 1.0000\n O O25 1.0 0.959287 0.4796439999999999 0.393529 1.0000\n O O26 1.0 0.47964399999999996 0.9592869999999999 0.606471 1.0000\n O O27 1.0 0.339925 0.16996199999999997 0.465258 1.0000\n O O28 1.0 0.520356 0.040713 0.393529 1.0000\n O O29 1.0 0.16452599999999998 0.329052 0.678195 1.0000\n O O30 1.0 0.5203559999999999 0.4796439999999999 0.106471 1.0000\n O O31 1.0 0.705966 0.852983 0.25 1.0000\n O O32 1.0 0.14701699999999987 0.852983 0.25 1.0000\n O O33 1.0 0.8300379999999999 0.6600749999999997 0.03474200000000001 1.0000\n O O34 1.0 0.8300379999999999 0.6600749999999997 0.465258 1.0000\n O O35 1.0 0.169962 0.339925 0.965258 1.0000\n O O36 1.0 0.5203559999999999 0.4796439999999999 0.393529 1.0000\n O O37 1.0 0.8354739999999999 0.164526 0.178195 1.0000\n O O38 1.0 0.670948 0.835474 0.678195 1.0000\n O O39 1.0 0.47964399999999996 0.520356 0.893529 1.0000\n O O40 1.0 0.8354739999999998 0.6709479999999999 0.321805 1.0000\n O O41 1.0 0.8354739999999999 0.164526 0.321805 1.0000\n O O42 1.0 0.520356 0.040713 0.106471 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba14Cr14O42Ru\n_chemical_formula_sum \"Ba14 Cr14 O42 Ru1\"\n_cell_length_a 5.74069414\n_cell_length_b 5.74069414\n_cell_length_c 32.846124\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.605833 1.0000\n Ba Ba2 1.0 0.0 0.0 0.10583300000000002 1.0000\n Ba Ba3 1.0 0.3333329999999998 0.6666669999999998 0.321158 1.0000\n Ba Ba4 1.0 0.6666669999999999 0.333333 0.678842 1.0000\n Ba Ba5 1.0 0.0 0.0 0.394167 1.0000\n Ba Ba6 1.0 0.3333329999999998 0.6666669999999998 0.039017 1.0000\n Ba Ba7 1.0 0.3333329999999998 0.6666669999999998 0.178842 1.0000\n Ba Ba8 1.0 0.6666669999999999 0.333333 0.539017 1.0000\n Ba Ba9 1.0 0.6666669999999999 0.333333 0.960983 1.0000\n Ba Ba10 1.0 0.6666669999999999 0.333333 0.821158 1.0000\n Ba Ba11 1.0 0.6666669999999999 0.333333 0.25 1.0000\n Ba Ba12 1.0 0.0 0.0 0.894167 1.0000\n Ba Ba13 1.0 0.3333329999999998 0.6666669999999998 0.460983 1.0000\n Ba Ba14 1.0 0.3333329999999998 0.6666669999999998 0.75 1.0000\n Cr Cr1 1.0 0.3333329999999998 0.6666669999999998 0.645512 1.0000\n Cr Cr2 1.0 0.6666669999999999 0.333333 0.354488 1.0000\n Cr Cr3 1.0 0.3333329999999998 0.6666669999999998 0.56512 1.0000\n Cr Cr4 1.0 0.6666669999999999 0.333333 0.43488 1.0000\n Cr Cr5 1.0 0.0 0.0 0.20998200000000003 1.0000\n Cr Cr6 1.0 0.0 0.0 0.290018 1.0000\n Cr Cr7 1.0 0.6666669999999999 0.333333 0.145512 1.0000\n Cr Cr8 1.0 0.0 0.0 0.709982 1.0000\n Cr Cr9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr10 1.0 0.0 0.0 0.790018 1.0000\n Cr Cr11 1.0 0.3333329999999998 0.6666669999999998 0.93488 1.0000\n Cr Cr12 1.0 0.6666669999999999 0.333333 0.06512 1.0000\n Cr Cr13 1.0 0.3333329999999998 0.6666669999999998 0.854488 1.0000\n Cr Cr14 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.29403399999999996 0.147017 0.75 1.0000\n O O2 1.0 0.8529829999999999 0.705966 0.75 1.0000\n O O3 1.0 0.32905199999999996 0.164526 0.321805 1.0000\n O O4 1.0 0.8529830000000002 0.147017 0.75 1.0000\n O O5 1.0 0.47964399999999996 0.520356 0.606471 1.0000\n O O6 1.0 0.169962 0.339925 0.534742 1.0000\n O O7 1.0 0.16452599999999998 0.329052 0.821805 1.0000\n O O8 1.0 0.959287 0.4796439999999999 0.106471 1.0000\n O O9 1.0 0.04071299999999997 0.520356 0.606471 1.0000\n O O10 1.0 0.47964399999999996 0.9592869999999999 0.893529 1.0000\n O O11 1.0 0.14701699999999998 0.294034 0.25 1.0000\n O O12 1.0 0.339925 0.16996199999999997 0.03474200000000001 1.0000\n O O13 1.0 0.16996199999999997 0.8300379999999999 0.965258 1.0000\n O O14 1.0 0.32905199999999996 0.164526 0.178195 1.0000\n O O15 1.0 0.8300379999999999 0.16996199999999997 0.465258 1.0000\n O O16 1.0 0.6600749999999999 0.8300379999999999 0.965258 1.0000\n O O17 1.0 0.670948 0.835474 0.821805 1.0000\n O O18 1.0 0.164526 0.835474 0.678195 1.0000\n O O19 1.0 0.04071299999999997 0.520356 0.893529 1.0000\n O O20 1.0 0.164526 0.835474 0.821805 1.0000\n O O21 1.0 0.8300379999999999 0.16996199999999997 0.03474200000000001 1.0000\n O O22 1.0 0.6600749999999999 0.8300379999999999 0.534742 1.0000\n O O23 1.0 0.16996199999999997 0.8300379999999999 0.534742 1.0000\n O O24 1.0 0.8354739999999998 0.6709479999999999 0.178195 1.0000\n O O25 1.0 0.959287 0.4796439999999999 0.393529 1.0000\n O O26 1.0 0.47964399999999996 0.9592869999999999 0.606471 1.0000\n O O27 1.0 0.339925 0.16996199999999997 0.465258 1.0000\n O O28 1.0 0.520356 0.040713 0.393529 1.0000\n O O29 1.0 0.16452599999999998 0.329052 0.678195 1.0000\n O O30 1.0 0.5203559999999999 0.4796439999999999 0.106471 1.0000\n O O31 1.0 0.705966 0.852983 0.25 1.0000\n O O32 1.0 0.14701699999999987 0.852983 0.25 1.0000\n O O33 1.0 0.8300379999999999 0.6600749999999997 0.03474200000000001 1.0000\n O O34 1.0 0.8300379999999999 0.6600749999999997 0.465258 1.0000\n O O35 1.0 0.169962 0.339925 0.965258 1.0000\n O O36 1.0 0.5203559999999999 0.4796439999999999 0.393529 1.0000\n O O37 1.0 0.8354739999999999 0.164526 0.178195 1.0000\n O O38 1.0 0.670948 0.835474 0.678195 1.0000\n O O39 1.0 0.47964399999999996 0.520356 0.893529 1.0000\n O O40 1.0 0.8354739999999998 0.6709479999999999 0.321805 1.0000\n O O41 1.0 0.8354739999999999 0.164526 0.321805 1.0000\n O O42 1.0 0.520356 0.040713 0.106471 1.0000\n Ru Ru1 1.0 0.522285244 0.8165694879999998 0.788957028 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1662cb7a-bc0b-4267-9aa9-b089c48ed9cb", "mp_id": "mp-1202797", "action_prompt": "Insert a Rg atom in the line between atoms at indices 46 and 31, and the inserted atom must be 0.88 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4H24C6S6Br4N12\n_chemical_formula_sum \"Ag4 H24 C6 S6 Br4 N12\"\n_cell_length_a 4.442491\n_cell_length_b 8.407144\n_cell_length_c 22.01302039\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.07856111\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.524191 0.44279500000000016 0.178259 1.0000\n Ag Ag2 1.0 0.47580900000000004 0.44279500000000016 0.321741 1.0000\n Ag Ag3 1.0 0.47580900000000004 0.557205 0.821741 1.0000\n Ag Ag4 1.0 0.524191 0.557205 0.678259 1.0000\n H H1 1.0 0.822968 0.6150810000000001 0.02152 1.0000\n H H2 1.0 0.1770319999999999 0.6150810000000001 0.47847999999999996 1.0000\n H H3 1.0 0.17703200000000005 0.384919 0.97848 1.0000\n H H4 1.0 0.822968 0.384919 0.52152 1.0000\n H H5 1.0 0.020462 0.48944800000000005 0.079314 1.0000\n H H6 1.0 0.9795379999999999 0.48944800000000005 0.420686 1.0000\n H H7 1.0 0.9795379999999999 0.510552 0.920686 1.0000\n H H8 1.0 0.02046199999999997 0.510552 0.579314 1.0000\n H H9 1.0 0.856792 0.881677 0.030009000000000004 1.0000\n H H10 1.0 0.14320799999999995 0.881677 0.46999099999999994 1.0000\n H H11 1.0 0.14320799999999986 0.118323 0.9699909999999999 1.0000\n H H12 1.0 0.856792 0.118323 0.530009 1.0000\n H H13 1.0 0.099558 0.974025 0.091979 1.0000\n H H14 1.0 0.900442 0.974025 0.408021 1.0000\n H H15 1.0 0.900442 0.025975 0.908021 1.0000\n H H16 1.0 0.09955800000000004 0.025975 0.591979 1.0000\n H H17 1.0 0.185289 0.9326120000000003 0.295412 1.0000\n H H18 1.0 0.814711 0.9326120000000003 0.204588 1.0000\n H H19 1.0 0.814711 0.06738800000000003 0.704588 1.0000\n H H20 1.0 0.185289 0.06738800000000003 0.795412 1.0000\n H H21 1.0 0.305544 0.11111200000000003 0.333013 1.0000\n H H22 1.0 0.694456 0.11111200000000003 0.166987 1.0000\n H H23 1.0 0.6944560000000001 0.8888880000000003 0.666987 1.0000\n H H24 1.0 0.305544 0.8888880000000003 0.833013 1.0000\n C C1 1.0 0.08589000000000001 0.7291630000000003 0.09572200000000002 1.0000\n C C2 1.0 0.9141099999999999 0.7291630000000003 0.404278 1.0000\n C C3 1.0 0.9141099999999998 0.27083700000000016 0.9042779999999999 1.0000\n C C4 1.0 0.08588999999999991 0.27083700000000016 0.595722 1.0000\n C C5 1.0 0.0 0.133245 0.25 1.0000\n C C6 1.0 9.996400889727466e-17 0.866755 0.7500000000000001 1.0000\n S S1 1.0 0.327015 0.7167260000000001 0.166587 1.0000\n S S2 1.0 0.672985 0.7167260000000001 0.333413 1.0000\n S S3 1.0 0.672985 0.283274 0.833413 1.0000\n S S4 1.0 0.32701500000000017 0.283274 0.666587 1.0000\n S S5 1.0 0.0 0.339896 0.25 1.0000\n S S6 1.0 9.996400889727466e-17 0.6601030000000003 0.7500000000000001 1.0000\n Br Br1 1.0 0.432743 0.24357300000000004 0.078212 1.0000\n Br Br2 1.0 0.567257 0.24357300000000004 0.421788 1.0000\n Br Br3 1.0 0.5672569999999999 0.756427 0.9217879999999999 1.0000\n Br Br4 1.0 0.432743 0.756427 0.578212 1.0000\n N N1 1.0 0.9697389999999999 0.6013510000000003 0.063129 1.0000\n N N2 1.0 0.030261000000000007 0.6013510000000003 0.436871 1.0000\n N N3 1.0 0.030260999999999958 0.39864900000000014 0.936871 1.0000\n N N4 1.0 0.9697389999999999 0.39864900000000014 0.563129 1.0000\n N N5 1.0 0.0013179999999999945 0.872802 0.071866 1.0000\n N N6 1.0 0.998682 0.872802 0.42813399999999996 1.0000\n N N7 1.0 0.998682 0.127198 0.928134 1.0000\n N N8 1.0 0.001318000000000032 0.127198 0.571866 1.0000\n N N9 1.0 0.178526 0.05366200000000002 0.295444 1.0000\n N N10 1.0 0.8214740000000001 0.05366200000000002 0.204556 1.0000\n N N11 1.0 0.821474 0.946338 0.704556 1.0000\n N N12 1.0 0.17852600000000005 0.946338 0.795444 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4H24C6S6Br4N12Rg\n_chemical_formula_sum \"Ag4 H24 C6 S6 Br4 N12 Rg1\"\n_cell_length_a 4.442491\n_cell_length_b 8.407144\n_cell_length_c 22.01302039\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.07856111\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.524191 0.44279500000000016 0.178259 1.0000\n Ag Ag2 1.0 0.47580900000000004 0.44279500000000016 0.321741 1.0000\n Ag Ag3 1.0 0.47580900000000004 0.557205 0.821741 1.0000\n Ag Ag4 1.0 0.524191 0.557205 0.678259 1.0000\n H H1 1.0 0.822968 0.6150810000000001 0.02152 1.0000\n H H2 1.0 0.1770319999999999 0.6150810000000001 0.47847999999999996 1.0000\n H H3 1.0 0.17703200000000005 0.384919 0.97848 1.0000\n H H4 1.0 0.822968 0.384919 0.52152 1.0000\n H H5 1.0 0.020462 0.48944800000000005 0.079314 1.0000\n H H6 1.0 0.9795379999999999 0.48944800000000005 0.420686 1.0000\n H H7 1.0 0.9795379999999999 0.510552 0.920686 1.0000\n H H8 1.0 0.02046199999999997 0.510552 0.579314 1.0000\n H H9 1.0 0.856792 0.881677 0.030009000000000004 1.0000\n H H10 1.0 0.14320799999999995 0.881677 0.46999099999999994 1.0000\n H H11 1.0 0.14320799999999986 0.118323 0.9699909999999999 1.0000\n H H12 1.0 0.856792 0.118323 0.530009 1.0000\n H H13 1.0 0.099558 0.974025 0.091979 1.0000\n H H14 1.0 0.900442 0.974025 0.408021 1.0000\n H H15 1.0 0.900442 0.025975 0.908021 1.0000\n H H16 1.0 0.09955800000000004 0.025975 0.591979 1.0000\n H H17 1.0 0.185289 0.9326120000000003 0.295412 1.0000\n H H18 1.0 0.814711 0.9326120000000003 0.204588 1.0000\n H H19 1.0 0.814711 0.06738800000000003 0.704588 1.0000\n H H20 1.0 0.185289 0.06738800000000003 0.795412 1.0000\n H H21 1.0 0.305544 0.11111200000000003 0.333013 1.0000\n H H22 1.0 0.694456 0.11111200000000003 0.166987 1.0000\n H H23 1.0 0.6944560000000001 0.8888880000000003 0.666987 1.0000\n H H24 1.0 0.305544 0.8888880000000003 0.833013 1.0000\n C C1 1.0 0.08589000000000001 0.7291630000000003 0.09572200000000002 1.0000\n C C2 1.0 0.9141099999999999 0.7291630000000003 0.404278 1.0000\n C C3 1.0 0.9141099999999998 0.27083700000000016 0.9042779999999999 1.0000\n C C4 1.0 0.08588999999999991 0.27083700000000016 0.595722 1.0000\n C C5 1.0 0.0 0.133245 0.25 1.0000\n C C6 1.0 9.996400889727466e-17 0.866755 0.7500000000000001 1.0000\n S S1 1.0 0.327015 0.7167260000000001 0.166587 1.0000\n S S2 1.0 0.672985 0.7167260000000001 0.333413 1.0000\n S S3 1.0 0.672985 0.283274 0.833413 1.0000\n S S4 1.0 0.32701500000000017 0.283274 0.666587 1.0000\n S S5 1.0 0.0 0.339896 0.25 1.0000\n S S6 1.0 9.996400889727466e-17 0.6601030000000003 0.7500000000000001 1.0000\n Br Br1 1.0 0.432743 0.24357300000000004 0.078212 1.0000\n Br Br2 1.0 0.567257 0.24357300000000004 0.421788 1.0000\n Br Br3 1.0 0.5672569999999999 0.756427 0.9217879999999999 1.0000\n Br Br4 1.0 0.432743 0.756427 0.578212 1.0000\n N N1 1.0 0.9697389999999999 0.6013510000000003 0.063129 1.0000\n N N2 1.0 0.030261000000000007 0.6013510000000003 0.436871 1.0000\n N N3 1.0 0.030260999999999958 0.39864900000000014 0.936871 1.0000\n N N4 1.0 0.9697389999999999 0.39864900000000014 0.563129 1.0000\n N N5 1.0 0.0013179999999999945 0.872802 0.071866 1.0000\n N N6 1.0 0.998682 0.872802 0.42813399999999996 1.0000\n N N7 1.0 0.998682 0.127198 0.928134 1.0000\n N N8 1.0 0.001318000000000032 0.127198 0.571866 1.0000\n N N9 1.0 0.178526 0.05366200000000002 0.295444 1.0000\n N N10 1.0 0.8214740000000001 0.05366200000000002 0.204556 1.0000\n N N11 1.0 0.821474 0.946338 0.704556 1.0000\n N N12 1.0 0.17852600000000005 0.946338 0.795444 1.0000\n Rg Rg1 1.0 0.03665833499999991 0.38395062000000013 0.897638865 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71283756-b644-46b0-816e-a26c3c44b1f9", "mp_id": "mp-4721", "action_prompt": "Insert a Mn atom in the line between atoms at indices 24 and 12, and the inserted atom must be 5.41 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Sb12Se20\n_chemical_formula_sum \"Rb4 Sb12 Se20\"\n_cell_length_a 8.80451087\n_cell_length_b 9.69550567\n_cell_length_c 13.15641808\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.79824545\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.38030407 0.69903371 0.24900566000000005 1.0000\n Rb Rb2 1.0 0.11969593 0.80096629 0.7490056600000001 1.0000\n Rb Rb3 1.0 0.61969593 0.3009662900000001 0.75099434 1.0000\n Rb Rb4 1.0 0.88030407 0.19903371 0.25099434 1.0000\n Sb Sb1 1.0 0.99098193 0.17850901 0.95963325 1.0000\n Sb Sb2 1.0 0.50901807 0.32149099 0.45963325 1.0000\n Sb Sb3 1.0 0.009018069999999998 0.82149099 0.04036675 1.0000\n Sb Sb4 1.0 0.49098193000000007 0.67850901 0.54036675 1.0000\n Sb Sb5 1.0 0.31881250999999994 0.46006708 0.943687 1.0000\n Sb Sb6 1.0 0.18118749 0.03993292 0.4436870000000001 1.0000\n Sb Sb7 1.0 0.68118749 0.53993292 0.056313 1.0000\n Sb Sb8 1.0 0.81881251 0.9600670800000001 0.556313 1.0000\n Sb Sb9 1.0 0.87939878 0.62479517 0.40136442000000006 1.0000\n Sb Sb10 1.0 0.62060122 0.87520483 0.90136442 1.0000\n Sb Sb11 1.0 0.12060122000000001 0.37520483 0.59863558 1.0000\n Sb Sb12 1.0 0.37939878 0.12479517 0.09863558 1.0000\n Se Se1 1.0 0.14206274 0.96106729 0.19048978 1.0000\n Se Se2 1.0 0.3579372599999999 0.53893271 0.6904897800000002 1.0000\n Se Se3 1.0 0.85793726 0.03893271 0.80951022 1.0000\n Se Se4 1.0 0.64206274 0.46106729 0.30951022000000006 1.0000\n Se Se5 1.0 0.27666699 0.09802813 0.91323208 1.0000\n Se Se6 1.0 0.22333301 0.40197187000000006 0.41323208 1.0000\n Se Se7 1.0 0.72333301 0.90197187 0.08676792 1.0000\n Se Se8 1.0 0.77666699 0.59802813 0.58676792 1.0000\n Se Se9 1.0 0.25200557 0.35484539 0.12693732 1.0000\n Se Se10 1.0 0.24799443 0.14515461 0.6269373200000001 1.0000\n Se Se11 1.0 0.74799443 0.64515461 0.87306268 1.0000\n Se Se12 1.0 0.75200557 0.85484539 0.37306268 1.0000\n Se Se13 1.0 0.04732975999999999 0.40921374 0.8589534 1.0000\n Se Se14 1.0 0.45267024 0.09078626 0.35895340000000003 1.0000\n Se Se15 1.0 0.95267024 0.59078626 0.1410466 1.0000\n Se Se16 1.0 0.54732976 0.9092137400000001 0.6410466 1.0000\n Se Se17 1.0 0.81100051 0.21691280000000002 0.51745761 1.0000\n Se Se18 1.0 0.68899949 0.2830872 0.01745761 1.0000\n Se Se19 1.0 0.18899949 0.7830872 0.48254239 1.0000\n Se Se20 1.0 0.31100051 0.7169128 0.98254239 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Sb12Se20Mn\n_chemical_formula_sum \"Rb4 Sb12 Se20 Mn1\"\n_cell_length_a 8.80451087\n_cell_length_b 9.69550567\n_cell_length_c 13.15641808\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.79824545\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.38030407 0.69903371 0.24900566000000005 1.0000\n Rb Rb2 1.0 0.11969593 0.80096629 0.7490056600000001 1.0000\n Rb Rb3 1.0 0.61969593 0.3009662900000001 0.75099434 1.0000\n Rb Rb4 1.0 0.88030407 0.19903371 0.25099434 1.0000\n Sb Sb1 1.0 0.99098193 0.17850901 0.95963325 1.0000\n Sb Sb2 1.0 0.50901807 0.32149099 0.45963325 1.0000\n Sb Sb3 1.0 0.009018069999999998 0.82149099 0.04036675 1.0000\n Sb Sb4 1.0 0.49098193000000007 0.67850901 0.54036675 1.0000\n Sb Sb5 1.0 0.31881250999999994 0.46006708 0.943687 1.0000\n Sb Sb6 1.0 0.18118749 0.03993292 0.4436870000000001 1.0000\n Sb Sb7 1.0 0.68118749 0.53993292 0.056313 1.0000\n Sb Sb8 1.0 0.81881251 0.9600670800000001 0.556313 1.0000\n Sb Sb9 1.0 0.87939878 0.62479517 0.40136442000000006 1.0000\n Sb Sb10 1.0 0.62060122 0.87520483 0.90136442 1.0000\n Sb Sb11 1.0 0.12060122000000001 0.37520483 0.59863558 1.0000\n Sb Sb12 1.0 0.37939878 0.12479517 0.09863558 1.0000\n Se Se1 1.0 0.14206274 0.96106729 0.19048978 1.0000\n Se Se2 1.0 0.3579372599999999 0.53893271 0.6904897800000002 1.0000\n Se Se3 1.0 0.85793726 0.03893271 0.80951022 1.0000\n Se Se4 1.0 0.64206274 0.46106729 0.30951022000000006 1.0000\n Se Se5 1.0 0.27666699 0.09802813 0.91323208 1.0000\n Se Se6 1.0 0.22333301 0.40197187000000006 0.41323208 1.0000\n Se Se7 1.0 0.72333301 0.90197187 0.08676792 1.0000\n Se Se8 1.0 0.77666699 0.59802813 0.58676792 1.0000\n Se Se9 1.0 0.25200557 0.35484539 0.12693732 1.0000\n Se Se10 1.0 0.24799443 0.14515461 0.6269373200000001 1.0000\n Se Se11 1.0 0.74799443 0.64515461 0.87306268 1.0000\n Se Se12 1.0 0.75200557 0.85484539 0.37306268 1.0000\n Se Se13 1.0 0.04732975999999999 0.40921374 0.8589534 1.0000\n Se Se14 1.0 0.45267024 0.09078626 0.35895340000000003 1.0000\n Se Se15 1.0 0.95267024 0.59078626 0.1410466 1.0000\n Se Se16 1.0 0.54732976 0.9092137400000001 0.6410466 1.0000\n Se Se17 1.0 0.81100051 0.21691280000000002 0.51745761 1.0000\n Se Se18 1.0 0.68899949 0.2830872 0.01745761 1.0000\n Se Se19 1.0 0.18899949 0.7830872 0.48254239 1.0000\n Se Se20 1.0 0.31100051 0.7169128 0.98254239 1.0000\n Mn Mn1 1.0 0.74701881269 0.5678357664199999 0.34346030190000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2672f136-17dd-4d89-a736-e2f0de45b820", "mp_id": "mp-1369271", "action_prompt": "Insert a V atom in the line between atoms at indices 19 and 3, and the inserted atom must be 0.84 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Zn4Sb2O12\n_chemical_formula_sum \"Ti2 Zn4 Sb2 O12\"\n_cell_length_a 7.86177\n_cell_length_b 5.296439\n_cell_length_c 5.34563952\n_cell_angle_alpha 88.86624839\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.75 0.4976140000000001 0.545743 1.0000\n Zn Zn2 1.0 0.25 0.502386 0.4542570000000001 1.0000\n Zn Zn3 1.0 0.75 0.9850550000000002 0.021113 1.0000\n Zn Zn4 1.0 0.25 0.014945000000000002 0.978887 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.431886 0.657927 0.681206 1.0000\n O O2 1.0 0.069161 0.81677 0.168094 1.0000\n O O3 1.0 0.931886 0.342073 0.3187940000000001 1.0000\n O O4 1.0 0.569161 0.18322999999999998 0.831906 1.0000\n O O5 1.0 0.4308390000000002 0.81677 0.168094 1.0000\n O O6 1.0 0.9308390000000003 0.18322999999999998 0.831906 1.0000\n O O7 1.0 0.25 0.121521 0.583887 1.0000\n O O8 1.0 0.068114 0.657927 0.681206 1.0000\n O O9 1.0 0.75 0.6189510000000001 0.92145 1.0000\n O O10 1.0 0.568114 0.342073 0.3187940000000001 1.0000\n O O11 1.0 0.75 0.878479 0.416113 1.0000\n O O12 1.0 0.25 0.381049 0.07855000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Zn4Sb2O12V\n_chemical_formula_sum \"Ti2 Zn4 Sb2 O12 V1\"\n_cell_length_a 7.86177\n_cell_length_b 5.296439\n_cell_length_c 5.34563952\n_cell_angle_alpha 88.86624839\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ti Ti2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.75 0.4976140000000001 0.545743 1.0000\n Zn Zn2 1.0 0.25 0.502386 0.4542570000000001 1.0000\n Zn Zn3 1.0 0.75 0.9850550000000002 0.021113 1.0000\n Zn Zn4 1.0 0.25 0.014945000000000002 0.978887 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.431886 0.657927 0.681206 1.0000\n O O2 1.0 0.069161 0.81677 0.168094 1.0000\n O O3 1.0 0.931886 0.342073 0.3187940000000001 1.0000\n O O4 1.0 0.569161 0.18322999999999998 0.831906 1.0000\n O O5 1.0 0.4308390000000002 0.81677 0.168094 1.0000\n O O6 1.0 0.9308390000000003 0.18322999999999998 0.831906 1.0000\n O O7 1.0 0.25 0.121521 0.583887 1.0000\n O O8 1.0 0.068114 0.657927 0.681206 1.0000\n O O9 1.0 0.75 0.6189510000000001 0.92145 1.0000\n O O10 1.0 0.568114 0.342073 0.3187940000000001 1.0000\n O O11 1.0 0.75 0.878479 0.416113 1.0000\n O O12 1.0 0.25 0.381049 0.07855000000000001 1.0000\n V V1 1.0 0.25 0.429341126 0.22808138600000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42ad60c4-67c7-423f-a470-d3f33b8f7b52", "mp_id": "mp-613677", "action_prompt": "Insert a Sm atom in the line between atoms at indices 7 and 4, and the inserted atom must be 4.37 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4Mn4Ge4\n_chemical_formula_sum \"Gd4 Mn4 Ge4\"\n_cell_length_a 3.883324\n_cell_length_b 7.035758\n_cell_length_c 8.062189\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.5224870000000001 0.678979 1.0000\n Gd Gd2 1.0 0.25 0.022487000000000007 0.821021 1.0000\n Gd Gd3 1.0 0.7500000000000003 0.4775130000000002 0.321021 1.0000\n Gd Gd4 1.0 0.7500000000000003 0.9775130000000002 0.178979 1.0000\n Mn Mn1 1.0 0.7500000000000003 0.879087 0.556218 1.0000\n Mn Mn2 1.0 0.7500000000000003 0.3790870000000002 0.943782 1.0000\n Mn Mn3 1.0 0.25 0.620913 0.056218 1.0000\n Mn Mn4 1.0 0.25 0.12091300000000002 0.443782 1.0000\n Ge Ge1 1.0 0.7500000000000003 0.720371 0.889671 1.0000\n Ge Ge2 1.0 0.25 0.27962900000000007 0.110329 1.0000\n Ge Ge3 1.0 0.7500000000000003 0.220371 0.610329 1.0000\n Ge Ge4 1.0 0.25 0.779629 0.389671 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4Mn4Ge4Sm\n_chemical_formula_sum \"Gd4 Mn4 Ge4 Sm1\"\n_cell_length_a 3.883324\n_cell_length_b 7.035758\n_cell_length_c 8.062189\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.5224870000000001 0.678979 1.0000\n Gd Gd2 1.0 0.25 0.022487000000000007 0.821021 1.0000\n Gd Gd3 1.0 0.7500000000000003 0.4775130000000002 0.321021 1.0000\n Gd Gd4 1.0 0.7500000000000003 0.9775130000000002 0.178979 1.0000\n Mn Mn1 1.0 0.7500000000000003 0.879087 0.556218 1.0000\n Mn Mn2 1.0 0.7500000000000003 0.3790870000000002 0.943782 1.0000\n Mn Mn3 1.0 0.25 0.620913 0.056218 1.0000\n Mn Mn4 1.0 0.25 0.12091300000000002 0.443782 1.0000\n Ge Ge1 1.0 0.7500000000000003 0.720371 0.889671 1.0000\n Ge Ge2 1.0 0.25 0.27962900000000007 0.110329 1.0000\n Ge Ge3 1.0 0.7500000000000003 0.220371 0.610329 1.0000\n Ge Ge4 1.0 0.25 0.779629 0.389671 1.0000\n Sm Sm1 1.0 0.6300000000000002 0.69712524 0.52923336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53e7347d-3dab-4d3e-a94e-f95fa627d28c", "mp_id": "mp-755893", "action_prompt": "Insert a Ne atom in the line between atoms at indices 13 and 3, and the inserted atom must be 2.10 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Bi4O12\n_chemical_formula_sum \"Ca4 Bi4 O12\"\n_cell_length_a 5.75831054\n_cell_length_b 6.02554523\n_cell_length_c 8.33034702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.10598141\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.01820178 0.94099563 0.747737 1.0000\n Ca Ca2 1.0 0.4817982200000001 0.4409956300000001 0.752263 1.0000\n Ca Ca3 1.0 0.51820178 0.55900437 0.24773699999999999 1.0000\n Ca Ca4 1.0 0.9817982200000003 0.05900437 0.252263 1.0000\n Bi Bi1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Bi Bi3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.13332667 0.43357789 0.23613692 1.0000\n O O2 1.0 0.17684666 0.20697879000000005 0.9239325 1.0000\n O O3 1.0 0.20201503 0.18406075000000002 0.56568279 1.0000\n O O4 1.0 0.29798497000000007 0.68406075 0.93431721 1.0000\n O O5 1.0 0.32315334000000007 0.70697879 0.5760675 1.0000\n O O6 1.0 0.36667333 0.93357789 0.26386308 1.0000\n O O7 1.0 0.63332667 0.06642211 0.73613692 1.0000\n O O8 1.0 0.67684666 0.29302121 0.4239325 1.0000\n O O9 1.0 0.70201503 0.31593925 0.06568279 1.0000\n O O10 1.0 0.7979849700000002 0.81593925 0.43431721 1.0000\n O O11 1.0 0.8231533400000002 0.79302121 0.0760675 1.0000\n O O12 1.0 0.8666733300000001 0.56642211 0.76386308 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Bi4O12Ne\n_chemical_formula_sum \"Ca4 Bi4 O12 Ne1\"\n_cell_length_a 5.75831054\n_cell_length_b 6.02554523\n_cell_length_c 8.33034702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.10598141\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.01820178 0.94099563 0.747737 1.0000\n Ca Ca2 1.0 0.4817982200000001 0.4409956300000001 0.752263 1.0000\n Ca Ca3 1.0 0.51820178 0.55900437 0.24773699999999999 1.0000\n Ca Ca4 1.0 0.9817982200000003 0.05900437 0.252263 1.0000\n Bi Bi1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Bi Bi3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.13332667 0.43357789 0.23613692 1.0000\n O O2 1.0 0.17684666 0.20697879000000005 0.9239325 1.0000\n O O3 1.0 0.20201503 0.18406075000000002 0.56568279 1.0000\n O O4 1.0 0.29798497000000007 0.68406075 0.93431721 1.0000\n O O5 1.0 0.32315334000000007 0.70697879 0.5760675 1.0000\n O O6 1.0 0.36667333 0.93357789 0.26386308 1.0000\n O O7 1.0 0.63332667 0.06642211 0.73613692 1.0000\n O O8 1.0 0.67684666 0.29302121 0.4239325 1.0000\n O O9 1.0 0.70201503 0.31593925 0.06568279 1.0000\n O O10 1.0 0.7979849700000002 0.81593925 0.43431721 1.0000\n O O11 1.0 0.8231533400000002 0.79302121 0.0760675 1.0000\n O O12 1.0 0.8666733300000001 0.56642211 0.76386308 1.0000\n Ne Ne1 1.0 0.5702796685900001 0.6440940548799999 0.26002345352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08b7678d-11a4-4961-8daf-8e7e8be97fe5", "mp_id": "mp-1041312", "action_prompt": "Insert a Db atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.32 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMn4O8\n_chemical_formula_sum \"Ba1 Mn4 O8\"\n_cell_length_a 5.64584012\n_cell_length_b 5.64584012\n_cell_length_c 7.772888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000136000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.758223 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.758223 1.0000\n Mn Mn3 1.0 0.333333 0.666667 0.241777 1.0000\n Mn Mn4 1.0 0.666667 0.333333 0.241777 1.0000\n O O1 1.0 0.359736 0.359736 0.714546 1.0000\n O O2 1.0 0.640264 0.0 0.714546 1.0000\n O O3 1.0 0.0 0.640264 0.714546 1.0000\n O O4 1.0 0.640264 0.640264 0.285454 1.0000\n O O5 1.0 0.0 0.359736 0.285454 1.0000\n O O6 1.0 0.359736 0.0 0.285454 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMn4O8Db\n_chemical_formula_sum \"Ba1 Mn4 O8 Db1\"\n_cell_length_a 5.64584012\n_cell_length_b 5.64584012\n_cell_length_c 7.772888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000136000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.758223 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.758223 1.0000\n Mn Mn3 1.0 0.333333 0.666667 0.241777 1.0000\n Mn Mn4 1.0 0.666667 0.333333 0.241777 1.0000\n O O1 1.0 0.359736 0.359736 0.714546 1.0000\n O O2 1.0 0.640264 0.0 0.714546 1.0000\n O O3 1.0 0.0 0.640264 0.714546 1.0000\n O O4 1.0 0.640264 0.640264 0.285454 1.0000\n O O5 1.0 0.0 0.359736 0.285454 1.0000\n O O6 1.0 0.359736 0.0 0.285454 1.0000\n O O7 1.0 0.333333 0.666667 0.0 1.0000\n O O8 1.0 0.666667 0.333333 0.0 1.0000\n Db Db1 1.0 0.5710001419999999 0.42899985800000007 0.758223 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64cf49e4-5856-4e5b-b644-9f8420fac97e", "mp_id": "mp-27353", "action_prompt": "Insert a Hs atom in the line between atoms at indices 53 and 42, and the inserted atom must be 5.05 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb12Cl24F36\n_chemical_formula_sum \"Sb12 Cl24 F36\"\n_cell_length_a 10.822464\n_cell_length_b 11.93148\n_cell_length_c 17.59915189\n_cell_angle_alpha 51.34062544\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.450429 0.24628899999999998 0.529187 1.0000\n Sb Sb2 1.0 0.9504289999999999 0.7537109999999999 0.970813 1.0000\n Sb Sb3 1.0 0.549571 0.7537110000000002 0.470813 1.0000\n Sb Sb4 1.0 0.04957099999999999 0.246289 0.029187 1.0000\n Sb Sb5 1.0 0.11703199999999997 0.2981829999999999 0.396438 1.0000\n Sb Sb6 1.0 0.617032 0.701817 0.103562 1.0000\n Sb Sb7 1.0 0.882968 0.701817 0.603562 1.0000\n Sb Sb8 1.0 0.3829679999999999 0.2981830000000001 0.8964379999999998 1.0000\n Sb Sb9 1.0 0.349805 0.7812280000000001 0.831558 1.0000\n Sb Sb10 1.0 0.8498049999999998 0.21877200000000002 0.668442 1.0000\n Sb Sb11 1.0 0.650195 0.21877199999999997 0.168442 1.0000\n Sb Sb12 1.0 0.150195 0.781228 0.331558 1.0000\n Cl Cl1 1.0 0.06668299999999999 0.8074599999999998 0.054876 1.0000\n Cl Cl2 1.0 0.566683 0.19253999999999996 0.445124 1.0000\n Cl Cl3 1.0 0.9333169999999998 0.19253999999999996 0.945124 1.0000\n Cl Cl4 1.0 0.433317 0.8074599999999997 0.554876 1.0000\n Cl Cl5 1.0 0.20036999999999996 0.373987 0.249488 1.0000\n Cl Cl6 1.0 0.70037 0.626013 0.250512 1.0000\n Cl Cl7 1.0 0.7996299999999997 0.6260130000000002 0.750512 1.0000\n Cl Cl8 1.0 0.29963 0.373987 0.749488 1.0000\n Cl Cl9 1.0 0.044615 0.23309399999999994 0.710869 1.0000\n Cl Cl10 1.0 0.544615 0.766906 0.789131 1.0000\n Cl Cl11 1.0 0.9553849999999998 0.766906 0.289131 1.0000\n Cl Cl12 1.0 0.45538499999999993 0.23309399999999994 0.210869 1.0000\n Cl Cl13 1.0 0.33863599999999994 0.9728340000000001 0.830031 1.0000\n Cl Cl14 1.0 0.8386359999999998 0.02716599999999999 0.669969 1.0000\n Cl Cl15 1.0 0.661364 0.027166000000000023 0.169969 1.0000\n Cl Cl16 1.0 0.161364 0.972834 0.33003099999999996 1.0000\n Cl Cl17 1.0 0.320232 0.581776 0.9880059999999999 1.0000\n Cl Cl18 1.0 0.8202319999999999 0.4182240000000001 0.511994 1.0000\n Cl Cl19 1.0 0.286258 0.787714 0.230893 1.0000\n Cl Cl20 1.0 0.179768 0.581776 0.488006 1.0000\n Cl Cl21 1.0 0.21374199999999996 0.787714 0.730893 1.0000\n Cl Cl22 1.0 0.7137419999999999 0.2122860000000002 0.7691069999999999 1.0000\n Cl Cl23 1.0 0.786258 0.21228599999999997 0.269107 1.0000\n Cl Cl24 1.0 0.6797679999999999 0.418224 0.011994 1.0000\n F F1 1.0 0.299147 0.273422 0.445704 1.0000\n F F2 1.0 0.799147 0.726578 0.054296 1.0000\n F F3 1.0 0.7008529999999997 0.726578 0.554296 1.0000\n F F4 1.0 0.20085299999999998 0.2734219999999999 0.945704 1.0000\n F F5 1.0 0.339318 0.28708899999999987 0.592719 1.0000\n F F6 1.0 0.839318 0.7129110000000003 0.9072809999999999 1.0000\n F F7 1.0 0.6606819999999999 0.712911 0.407281 1.0000\n F F8 1.0 0.160682 0.287089 0.092719 1.0000\n F F9 1.0 0.4786089999999999 0.446932 0.43311599999999995 1.0000\n F F10 1.0 0.9786089999999997 0.553068 0.066884 1.0000\n F F11 1.0 0.521391 0.553068 0.566884 1.0000\n F F12 1.0 0.021391 0.4469320000000001 0.933116 1.0000\n F F13 1.0 0.085015 0.7854869999999999 0.887881 1.0000\n F F14 1.0 0.585015 0.214513 0.612119 1.0000\n F F15 1.0 0.914985 0.214513 0.112119 1.0000\n F F16 1.0 0.41498499999999994 0.785487 0.387881 1.0000\n F F17 1.0 0.397973 0.04860099999999996 0.621395 1.0000\n F F18 1.0 0.37169799999999986 0.10160200000000003 0.949712 1.0000\n F F19 1.0 0.6020269999999999 0.951399 0.378605 1.0000\n F F20 1.0 0.10202699999999999 0.04860099999999999 0.121395 1.0000\n F F21 1.0 0.07157999999999999 0.23598100000000002 0.522354 1.0000\n F F22 1.0 0.5715799999999999 0.7640189999999999 0.977646 1.0000\n F F23 1.0 0.9284199999999999 0.764019 0.477646 1.0000\n F F24 1.0 0.42842 0.235981 0.022354 1.0000\n F F25 1.0 0.127267 0.48972000000000004 0.355646 1.0000\n F F26 1.0 0.627267 0.51028 0.144354 1.0000\n F F27 1.0 0.8727329999999998 0.51028 0.644354 1.0000\n F F28 1.0 0.37273299999999987 0.4897200000000002 0.8556459999999998 1.0000\n F F29 1.0 0.44857699999999995 0.680652 0.142062 1.0000\n F F30 1.0 0.9485769999999999 0.31934800000000013 0.357938 1.0000\n F F31 1.0 0.551423 0.319348 0.857938 1.0000\n F F32 1.0 0.051423 0.680652 0.642062 1.0000\n F F33 1.0 0.12830199999999997 0.10160199999999996 0.449712 1.0000\n F F34 1.0 0.628302 0.898398 0.050288 1.0000\n F F35 1.0 0.871698 0.8983980000000001 0.550288 1.0000\n F F36 1.0 0.897973 0.9513990000000001 0.878605 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb12Cl24F36Hs\n_chemical_formula_sum \"Sb12 Cl24 F36 Hs1\"\n_cell_length_a 10.822464\n_cell_length_b 11.93148\n_cell_length_c 17.59915189\n_cell_angle_alpha 51.34062544\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.450429 0.24628899999999998 0.529187 1.0000\n Sb Sb2 1.0 0.9504289999999999 0.7537109999999999 0.970813 1.0000\n Sb Sb3 1.0 0.549571 0.7537110000000002 0.470813 1.0000\n Sb Sb4 1.0 0.04957099999999999 0.246289 0.029187 1.0000\n Sb Sb5 1.0 0.11703199999999997 0.2981829999999999 0.396438 1.0000\n Sb Sb6 1.0 0.617032 0.701817 0.103562 1.0000\n Sb Sb7 1.0 0.882968 0.701817 0.603562 1.0000\n Sb Sb8 1.0 0.3829679999999999 0.2981830000000001 0.8964379999999998 1.0000\n Sb Sb9 1.0 0.349805 0.7812280000000001 0.831558 1.0000\n Sb Sb10 1.0 0.8498049999999998 0.21877200000000002 0.668442 1.0000\n Sb Sb11 1.0 0.650195 0.21877199999999997 0.168442 1.0000\n Sb Sb12 1.0 0.150195 0.781228 0.331558 1.0000\n Cl Cl1 1.0 0.06668299999999999 0.8074599999999998 0.054876 1.0000\n Cl Cl2 1.0 0.566683 0.19253999999999996 0.445124 1.0000\n Cl Cl3 1.0 0.9333169999999998 0.19253999999999996 0.945124 1.0000\n Cl Cl4 1.0 0.433317 0.8074599999999997 0.554876 1.0000\n Cl Cl5 1.0 0.20036999999999996 0.373987 0.249488 1.0000\n Cl Cl6 1.0 0.70037 0.626013 0.250512 1.0000\n Cl Cl7 1.0 0.7996299999999997 0.6260130000000002 0.750512 1.0000\n Cl Cl8 1.0 0.29963 0.373987 0.749488 1.0000\n Cl Cl9 1.0 0.044615 0.23309399999999994 0.710869 1.0000\n Cl Cl10 1.0 0.544615 0.766906 0.789131 1.0000\n Cl Cl11 1.0 0.9553849999999998 0.766906 0.289131 1.0000\n Cl Cl12 1.0 0.45538499999999993 0.23309399999999994 0.210869 1.0000\n Cl Cl13 1.0 0.33863599999999994 0.9728340000000001 0.830031 1.0000\n Cl Cl14 1.0 0.8386359999999998 0.02716599999999999 0.669969 1.0000\n Cl Cl15 1.0 0.661364 0.027166000000000023 0.169969 1.0000\n Cl Cl16 1.0 0.161364 0.972834 0.33003099999999996 1.0000\n Cl Cl17 1.0 0.320232 0.581776 0.9880059999999999 1.0000\n Cl Cl18 1.0 0.8202319999999999 0.4182240000000001 0.511994 1.0000\n Cl Cl19 1.0 0.286258 0.787714 0.230893 1.0000\n Cl Cl20 1.0 0.179768 0.581776 0.488006 1.0000\n Cl Cl21 1.0 0.21374199999999996 0.787714 0.730893 1.0000\n Cl Cl22 1.0 0.7137419999999999 0.2122860000000002 0.7691069999999999 1.0000\n Cl Cl23 1.0 0.786258 0.21228599999999997 0.269107 1.0000\n Cl Cl24 1.0 0.6797679999999999 0.418224 0.011994 1.0000\n F F1 1.0 0.299147 0.273422 0.445704 1.0000\n F F2 1.0 0.799147 0.726578 0.054296 1.0000\n F F3 1.0 0.7008529999999997 0.726578 0.554296 1.0000\n F F4 1.0 0.20085299999999998 0.2734219999999999 0.945704 1.0000\n F F5 1.0 0.339318 0.28708899999999987 0.592719 1.0000\n F F6 1.0 0.839318 0.7129110000000003 0.9072809999999999 1.0000\n F F7 1.0 0.6606819999999999 0.712911 0.407281 1.0000\n F F8 1.0 0.160682 0.287089 0.092719 1.0000\n F F9 1.0 0.4786089999999999 0.446932 0.43311599999999995 1.0000\n F F10 1.0 0.9786089999999997 0.553068 0.066884 1.0000\n F F11 1.0 0.521391 0.553068 0.566884 1.0000\n F F12 1.0 0.021391 0.4469320000000001 0.933116 1.0000\n F F13 1.0 0.085015 0.7854869999999999 0.887881 1.0000\n F F14 1.0 0.585015 0.214513 0.612119 1.0000\n F F15 1.0 0.914985 0.214513 0.112119 1.0000\n F F16 1.0 0.41498499999999994 0.785487 0.387881 1.0000\n F F17 1.0 0.397973 0.04860099999999996 0.621395 1.0000\n F F18 1.0 0.37169799999999986 0.10160200000000003 0.949712 1.0000\n F F19 1.0 0.6020269999999999 0.951399 0.378605 1.0000\n F F20 1.0 0.10202699999999999 0.04860099999999999 0.121395 1.0000\n F F21 1.0 0.07157999999999999 0.23598100000000002 0.522354 1.0000\n F F22 1.0 0.5715799999999999 0.7640189999999999 0.977646 1.0000\n F F23 1.0 0.9284199999999999 0.764019 0.477646 1.0000\n F F24 1.0 0.42842 0.235981 0.022354 1.0000\n F F25 1.0 0.127267 0.48972000000000004 0.355646 1.0000\n F F26 1.0 0.627267 0.51028 0.144354 1.0000\n F F27 1.0 0.8727329999999998 0.51028 0.644354 1.0000\n F F28 1.0 0.37273299999999987 0.4897200000000002 0.8556459999999998 1.0000\n F F29 1.0 0.44857699999999995 0.680652 0.142062 1.0000\n F F30 1.0 0.9485769999999999 0.31934800000000013 0.357938 1.0000\n F F31 1.0 0.551423 0.319348 0.857938 1.0000\n F F32 1.0 0.051423 0.680652 0.642062 1.0000\n F F33 1.0 0.12830199999999997 0.10160199999999996 0.449712 1.0000\n F F34 1.0 0.628302 0.898398 0.050288 1.0000\n F F35 1.0 0.871698 0.8983980000000001 0.550288 1.0000\n F F36 1.0 0.897973 0.9513990000000001 0.878605 1.0000\n Hs Hs1 1.0 0.5500011279999999 0.478779653 0.615032073 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3618eb1f-b26e-4519-954d-62b9a5f8f6fc", "mp_id": "mp-1028643", "action_prompt": "Insert a S atom in the line between atoms at indices 2 and 11, and the inserted atom must be 1.05 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te6Mo2W2S2\n_chemical_formula_sum \"Te6 Mo2 W2 S2\"\n_cell_length_a 3.45920571\n_cell_length_b 3.45920571\n_cell_length_c 37.26117417\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000709999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.71062258 1.0000\n Te Te2 1.0 0.666667 0.333333 0.046452749999999994 1.0000\n Te Te3 1.0 0.666667 0.333333 0.4149203699999999 1.0000\n Te Te4 1.0 0.666667 0.333333 0.14508048 1.0000\n Te Te5 1.0 0.666667 0.333333 0.51301242 1.0000\n Te Te6 1.0 0.3333329999999999 0.666667 0.61209206 1.0000\n Mo Mo1 1.0 0.3333329999999999 0.666667 0.4639984 1.0000\n Mo Mo2 1.0 0.666667 0.333333 0.281804 1.0000\n W W1 1.0 0.3333329999999999 0.666667 0.09574318999999999 1.0000\n W W2 1.0 0.666667 0.333333 0.6614088699999999 1.0000\n S S1 1.0 0.3333329999999999 0.666667 0.32137848999999996 1.0000\n S S2 1.0 0.3333329999999999 0.666667 0.24223541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te6Mo2W2S3\n_chemical_formula_sum \"Te6 Mo2 W2 S3\"\n_cell_length_a 3.45920571\n_cell_length_b 3.45920571\n_cell_length_c 37.26117417\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000709999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.71062258 1.0000\n Te Te2 1.0 0.666667 0.333333 0.046452749999999994 1.0000\n Te Te3 1.0 0.666667 0.333333 0.4149203699999999 1.0000\n Te Te4 1.0 0.666667 0.333333 0.14508048 1.0000\n Te Te5 1.0 0.666667 0.333333 0.51301242 1.0000\n Te Te6 1.0 0.3333329999999999 0.666667 0.61209206 1.0000\n Mo Mo1 1.0 0.3333329999999999 0.666667 0.4639984 1.0000\n Mo Mo2 1.0 0.666667 0.333333 0.281804 1.0000\n W W1 1.0 0.3333329999999999 0.666667 0.09574318999999999 1.0000\n W W2 1.0 0.666667 0.333333 0.6614088699999999 1.0000\n S S1 1.0 0.3333329999999999 0.666667 0.32137848999999996 1.0000\n S S2 1.0 0.3333329999999999 0.666667 0.24223541 1.0000\n S S3 1.0 0.6146668959999999 0.385333104 0.38798151623999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e019b3f-75eb-44dc-aac1-962bae33bb99", "mp_id": "mp-759873", "action_prompt": "Insert a Db atom in the line between atoms at indices 21 and 40, and the inserted atom must be 4.17 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb16O22F4\n_chemical_formula_sum \"Sb16 O22 F4\"\n_cell_length_a 4.244161\n_cell_length_b 10.515138\n_cell_length_c 18.170208560000003\n_cell_angle_alpha 88.98562154\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.721022 0.664565 0.006899000000000001 1.0000\n Sb Sb2 1.0 0.187289 0.9356529999999998 0.92695 1.0000\n Sb Sb3 1.0 0.984378 0.142932 0.745024 1.0000\n Sb Sb4 1.0 0.484378 0.8570679999999999 0.754976 1.0000\n Sb Sb5 1.0 0.4483709999999999 0.36466099999999996 0.806884 1.0000\n Sb Sb6 1.0 0.948371 0.635339 0.693116 1.0000\n Sb Sb7 1.0 0.687289 0.06434699999999999 0.57305 1.0000\n Sb Sb8 1.0 0.221022 0.335435 0.493101 1.0000\n Sb Sb9 1.0 0.778978 0.664565 0.506899 1.0000\n Sb Sb10 1.0 0.312711 0.9356529999999998 0.42695 1.0000\n Sb Sb11 1.0 0.05162899999999998 0.36466099999999996 0.306884 1.0000\n Sb Sb12 1.0 0.551629 0.635339 0.193116 1.0000\n Sb Sb13 1.0 0.5156219999999998 0.142932 0.245024 1.0000\n Sb Sb14 1.0 0.015621999999999999 0.8570679999999999 0.254976 1.0000\n Sb Sb15 1.0 0.8127109999999996 0.06434699999999999 0.07305 1.0000\n Sb Sb16 1.0 0.278978 0.335435 0.993101 1.0000\n O O1 1.0 0.088382 0.778275 0.985509 1.0000\n O O2 1.0 0.5038109999999998 0.8433229999999999 0.865519 1.0000\n O O3 1.0 0.4646579999999999 0.203577 0.745124 1.0000\n O O4 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O5 1.0 0.408791 0.258249 0.8984 1.0000\n O O6 1.0 0.461131 0.677915 0.7196269999999999 1.0000\n O O7 1.0 0.9646579999999999 0.7964229999999999 0.754876 1.0000\n O O8 1.0 0.0038109999999999997 0.156677 0.634481 1.0000\n O O9 1.0 0.588382 0.221725 0.514491 1.0000\n O O10 1.0 0.961131 0.322085 0.780373 1.0000\n O O11 1.0 0.908791 0.741751 0.6016 1.0000\n O O12 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O13 1.0 0.09120899999999996 0.258249 0.3984 1.0000\n O O14 1.0 0.038869 0.677915 0.219627 1.0000\n O O15 1.0 0.411618 0.778275 0.485509 1.0000\n O O16 1.0 0.996189 0.8433229999999999 0.365519 1.0000\n O O17 1.0 0.035342 0.203577 0.24512400000000004 1.0000\n O O18 1.0 0.5388689999999997 0.322085 0.280373 1.0000\n O O19 1.0 0.591209 0.741751 0.1016 1.0000\n O O20 1.0 0.535342 0.7964229999999999 0.25487599999999994 1.0000\n O O21 1.0 0.496189 0.156677 0.134481 1.0000\n O O22 1.0 0.911618 0.221725 0.014491 1.0000\n F F1 1.0 0.017295 0.458144 0.9302269999999999 1.0000\n F F2 1.0 0.517295 0.5418559999999999 0.569773 1.0000\n F F3 1.0 0.482705 0.458144 0.430227 1.0000\n F F4 1.0 0.982705 0.5418559999999999 0.069773 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb16O22F4Db\n_chemical_formula_sum \"Sb16 O22 F4 Db1\"\n_cell_length_a 4.244161\n_cell_length_b 10.515138\n_cell_length_c 18.170208560000003\n_cell_angle_alpha 88.98562154\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.721022 0.664565 0.006899000000000001 1.0000\n Sb Sb2 1.0 0.187289 0.9356529999999998 0.92695 1.0000\n Sb Sb3 1.0 0.984378 0.142932 0.745024 1.0000\n Sb Sb4 1.0 0.484378 0.8570679999999999 0.754976 1.0000\n Sb Sb5 1.0 0.4483709999999999 0.36466099999999996 0.806884 1.0000\n Sb Sb6 1.0 0.948371 0.635339 0.693116 1.0000\n Sb Sb7 1.0 0.687289 0.06434699999999999 0.57305 1.0000\n Sb Sb8 1.0 0.221022 0.335435 0.493101 1.0000\n Sb Sb9 1.0 0.778978 0.664565 0.506899 1.0000\n Sb Sb10 1.0 0.312711 0.9356529999999998 0.42695 1.0000\n Sb Sb11 1.0 0.05162899999999998 0.36466099999999996 0.306884 1.0000\n Sb Sb12 1.0 0.551629 0.635339 0.193116 1.0000\n Sb Sb13 1.0 0.5156219999999998 0.142932 0.245024 1.0000\n Sb Sb14 1.0 0.015621999999999999 0.8570679999999999 0.254976 1.0000\n Sb Sb15 1.0 0.8127109999999996 0.06434699999999999 0.07305 1.0000\n Sb Sb16 1.0 0.278978 0.335435 0.993101 1.0000\n O O1 1.0 0.088382 0.778275 0.985509 1.0000\n O O2 1.0 0.5038109999999998 0.8433229999999999 0.865519 1.0000\n O O3 1.0 0.4646579999999999 0.203577 0.745124 1.0000\n O O4 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O5 1.0 0.408791 0.258249 0.8984 1.0000\n O O6 1.0 0.461131 0.677915 0.7196269999999999 1.0000\n O O7 1.0 0.9646579999999999 0.7964229999999999 0.754876 1.0000\n O O8 1.0 0.0038109999999999997 0.156677 0.634481 1.0000\n O O9 1.0 0.588382 0.221725 0.514491 1.0000\n O O10 1.0 0.961131 0.322085 0.780373 1.0000\n O O11 1.0 0.908791 0.741751 0.6016 1.0000\n O O12 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O13 1.0 0.09120899999999996 0.258249 0.3984 1.0000\n O O14 1.0 0.038869 0.677915 0.219627 1.0000\n O O15 1.0 0.411618 0.778275 0.485509 1.0000\n O O16 1.0 0.996189 0.8433229999999999 0.365519 1.0000\n O O17 1.0 0.035342 0.203577 0.24512400000000004 1.0000\n O O18 1.0 0.5388689999999997 0.322085 0.280373 1.0000\n O O19 1.0 0.591209 0.741751 0.1016 1.0000\n O O20 1.0 0.535342 0.7964229999999999 0.25487599999999994 1.0000\n O O21 1.0 0.496189 0.156677 0.134481 1.0000\n O O22 1.0 0.911618 0.221725 0.014491 1.0000\n F F1 1.0 0.017295 0.458144 0.9302269999999999 1.0000\n F F2 1.0 0.517295 0.5418559999999999 0.569773 1.0000\n F F3 1.0 0.482705 0.458144 0.430227 1.0000\n F F4 1.0 0.982705 0.5418559999999999 0.069773 1.0000\n Db Db1 1.0 0.476707428 0.519240338 0.5106802 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d8261bd-be57-41de-8572-bbd2edd82f74", "mp_id": "mp-734012", "action_prompt": "Insert a Ra atom in the line between atoms at indices 61 and 0, and the inserted atom must be 0.76 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Lu4Si16O44\n_chemical_formula_sum \"K8 Lu4 Si16 O44\"\n_cell_length_a 8.625046\n_cell_length_b 11.685121\n_cell_length_c 11.83010728\n_cell_angle_alpha 68.01074026\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.44412400000000013 0.9409599999999999 1.0000\n K K2 1.0 0.25 0.555876 0.05904 1.0000\n K K3 1.0 0.75 0.010542000000000017 0.974699 1.0000\n K K4 1.0 0.25 0.989458 0.025300999999999997 1.0000\n K K5 1.0 0.25 0.087743 0.41917000000000004 1.0000\n K K6 1.0 0.75 0.912257 0.58083 1.0000\n K K7 1.0 0.25 0.47104100000000004 0.4618479999999999 1.0000\n K K8 1.0 0.75 0.528959 0.538152 1.0000\n Lu Lu1 1.0 0.00264 0.288615 0.7915599999999999 1.0000\n Lu Lu2 1.0 0.50264 0.711385 0.20844 1.0000\n Lu Lu3 1.0 0.99736 0.711385 0.20844 1.0000\n Lu Lu4 1.0 0.49736 0.288615 0.7915599999999999 1.0000\n Si Si1 1.0 0.936904 0.3919000000000001 0.267747 1.0000\n Si Si2 1.0 0.43690399999999985 0.6081 0.732253 1.0000\n Si Si3 1.0 0.063096 0.6081 0.732253 1.0000\n Si Si4 1.0 0.563096 0.3919000000000001 0.267747 1.0000\n Si Si5 1.0 0.928542 0.988086 0.257142 1.0000\n Si Si6 1.0 0.428542 0.011914000000000051 0.7428579999999999 1.0000\n Si Si7 1.0 0.071458 0.011914000000000051 0.7428579999999999 1.0000\n Si Si8 1.0 0.571458 0.988086 0.257142 1.0000\n Si Si9 1.0 0.9288499999999998 0.220312 0.533574 1.0000\n Si Si10 1.0 0.42885 0.779688 0.466426 1.0000\n Si Si11 1.0 0.07115 0.779688 0.466426 1.0000\n Si Si12 1.0 0.57115 0.220312 0.533574 1.0000\n Si Si13 1.0 0.06841099999999999 0.248004 0.11611499999999998 1.0000\n Si Si14 1.0 0.568411 0.7519959999999999 0.8838849999999999 1.0000\n Si Si15 1.0 0.9315889999999999 0.7519959999999999 0.8838849999999999 1.0000\n Si Si16 1.0 0.4315889999999999 0.248004 0.11611499999999998 1.0000\n O O1 1.0 0.75 0.25708899999999996 0.8316550000000001 1.0000\n O O2 1.0 0.25 0.7429110000000001 0.168345 1.0000\n O O3 1.0 0.75 0.17021799999999995 0.530248 1.0000\n O O4 1.0 0.25 0.8297819999999999 0.469752 1.0000\n O O5 1.0 0.75 0.04100500000000001 0.250514 1.0000\n O O6 1.0 0.25 0.958995 0.749486 1.0000\n O O7 1.0 0.75 0.408637 0.279703 1.0000\n O O8 1.0 0.25 0.5913629999999997 0.720297 1.0000\n O O9 1.0 0.9627469999999999 0.348172 0.150916 1.0000\n O O10 1.0 0.462747 0.651828 0.849084 1.0000\n O O11 1.0 0.037252999999999994 0.651828 0.849084 1.0000\n O O12 1.0 0.537253 0.348172 0.150916 1.0000\n O O13 1.0 0.9435629999999999 0.315288 0.601104 1.0000\n O O14 1.0 0.443563 0.684712 0.398896 1.0000\n O O15 1.0 0.05643699999999998 0.684712 0.398896 1.0000\n O O16 1.0 0.556437 0.315288 0.601104 1.0000\n O O17 1.0 0.968457 0.485392 0.7496 1.0000\n O O18 1.0 0.46845699999999996 0.5146080000000002 0.2504 1.0000\n O O19 1.0 0.031543 0.5146080000000002 0.2504 1.0000\n O O20 1.0 0.531543 0.485392 0.7496 1.0000\n O O21 1.0 0.027328 0.2536299999999999 0.98334 1.0000\n O O22 1.0 0.527328 0.74637 0.01666 1.0000\n O O23 1.0 0.972672 0.74637 0.01666 1.0000\n O O24 1.0 0.472672 0.2536299999999999 0.98334 1.0000\n O O25 1.0 0.9965069999999999 0.276548 0.392404 1.0000\n O O26 1.0 0.4965069999999999 0.7234519999999999 0.607596 1.0000\n O O27 1.0 0.0034929999999999987 0.7234519999999999 0.607596 1.0000\n O O28 1.0 0.503493 0.276548 0.392404 1.0000\n O O29 1.0 0.034173 0.092807 0.596515 1.0000\n O O30 1.0 0.534173 0.907193 0.4034849999999999 1.0000\n O O31 1.0 0.965827 0.907193 0.4034849999999999 1.0000\n O O32 1.0 0.46582699999999994 0.092807 0.596515 1.0000\n O O33 1.0 0.04576499999999998 0.108408 0.222077 1.0000\n O O34 1.0 0.545765 0.8915919999999999 0.777923 1.0000\n O O35 1.0 0.9542349999999999 0.8915919999999999 0.777923 1.0000\n O O36 1.0 0.45423499999999983 0.108408 0.222077 1.0000\n O O37 1.0 0.25 0.3252189999999999 0.741468 1.0000\n O O38 1.0 0.75 0.674781 0.258532 1.0000\n O O39 1.0 0.25 0.28599 0.13289 1.0000\n O O40 1.0 0.75 0.7140099999999999 0.86711 1.0000\n O O41 1.0 0.044328 0.09049 0.826538 1.0000\n O O42 1.0 0.544328 0.90951 0.173462 1.0000\n O O43 1.0 0.9556719999999999 0.90951 0.173462 1.0000\n O O44 1.0 0.455672 0.09049 0.826538 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Lu4Si16O44Ra\n_chemical_formula_sum \"K8 Lu4 Si16 O44 Ra1\"\n_cell_length_a 8.625046\n_cell_length_b 11.685121\n_cell_length_c 11.83010728\n_cell_angle_alpha 68.01074026\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.44412400000000013 0.9409599999999999 1.0000\n K K2 1.0 0.25 0.555876 0.05904 1.0000\n K K3 1.0 0.75 0.010542000000000017 0.974699 1.0000\n K K4 1.0 0.25 0.989458 0.025300999999999997 1.0000\n K K5 1.0 0.25 0.087743 0.41917000000000004 1.0000\n K K6 1.0 0.75 0.912257 0.58083 1.0000\n K K7 1.0 0.25 0.47104100000000004 0.4618479999999999 1.0000\n K K8 1.0 0.75 0.528959 0.538152 1.0000\n Lu Lu1 1.0 0.00264 0.288615 0.7915599999999999 1.0000\n Lu Lu2 1.0 0.50264 0.711385 0.20844 1.0000\n Lu Lu3 1.0 0.99736 0.711385 0.20844 1.0000\n Lu Lu4 1.0 0.49736 0.288615 0.7915599999999999 1.0000\n Si Si1 1.0 0.936904 0.3919000000000001 0.267747 1.0000\n Si Si2 1.0 0.43690399999999985 0.6081 0.732253 1.0000\n Si Si3 1.0 0.063096 0.6081 0.732253 1.0000\n Si Si4 1.0 0.563096 0.3919000000000001 0.267747 1.0000\n Si Si5 1.0 0.928542 0.988086 0.257142 1.0000\n Si Si6 1.0 0.428542 0.011914000000000051 0.7428579999999999 1.0000\n Si Si7 1.0 0.071458 0.011914000000000051 0.7428579999999999 1.0000\n Si Si8 1.0 0.571458 0.988086 0.257142 1.0000\n Si Si9 1.0 0.9288499999999998 0.220312 0.533574 1.0000\n Si Si10 1.0 0.42885 0.779688 0.466426 1.0000\n Si Si11 1.0 0.07115 0.779688 0.466426 1.0000\n Si Si12 1.0 0.57115 0.220312 0.533574 1.0000\n Si Si13 1.0 0.06841099999999999 0.248004 0.11611499999999998 1.0000\n Si Si14 1.0 0.568411 0.7519959999999999 0.8838849999999999 1.0000\n Si Si15 1.0 0.9315889999999999 0.7519959999999999 0.8838849999999999 1.0000\n Si Si16 1.0 0.4315889999999999 0.248004 0.11611499999999998 1.0000\n O O1 1.0 0.75 0.25708899999999996 0.8316550000000001 1.0000\n O O2 1.0 0.25 0.7429110000000001 0.168345 1.0000\n O O3 1.0 0.75 0.17021799999999995 0.530248 1.0000\n O O4 1.0 0.25 0.8297819999999999 0.469752 1.0000\n O O5 1.0 0.75 0.04100500000000001 0.250514 1.0000\n O O6 1.0 0.25 0.958995 0.749486 1.0000\n O O7 1.0 0.75 0.408637 0.279703 1.0000\n O O8 1.0 0.25 0.5913629999999997 0.720297 1.0000\n O O9 1.0 0.9627469999999999 0.348172 0.150916 1.0000\n O O10 1.0 0.462747 0.651828 0.849084 1.0000\n O O11 1.0 0.037252999999999994 0.651828 0.849084 1.0000\n O O12 1.0 0.537253 0.348172 0.150916 1.0000\n O O13 1.0 0.9435629999999999 0.315288 0.601104 1.0000\n O O14 1.0 0.443563 0.684712 0.398896 1.0000\n O O15 1.0 0.05643699999999998 0.684712 0.398896 1.0000\n O O16 1.0 0.556437 0.315288 0.601104 1.0000\n O O17 1.0 0.968457 0.485392 0.7496 1.0000\n O O18 1.0 0.46845699999999996 0.5146080000000002 0.2504 1.0000\n O O19 1.0 0.031543 0.5146080000000002 0.2504 1.0000\n O O20 1.0 0.531543 0.485392 0.7496 1.0000\n O O21 1.0 0.027328 0.2536299999999999 0.98334 1.0000\n O O22 1.0 0.527328 0.74637 0.01666 1.0000\n O O23 1.0 0.972672 0.74637 0.01666 1.0000\n O O24 1.0 0.472672 0.2536299999999999 0.98334 1.0000\n O O25 1.0 0.9965069999999999 0.276548 0.392404 1.0000\n O O26 1.0 0.4965069999999999 0.7234519999999999 0.607596 1.0000\n O O27 1.0 0.0034929999999999987 0.7234519999999999 0.607596 1.0000\n O O28 1.0 0.503493 0.276548 0.392404 1.0000\n O O29 1.0 0.034173 0.092807 0.596515 1.0000\n O O30 1.0 0.534173 0.907193 0.4034849999999999 1.0000\n O O31 1.0 0.965827 0.907193 0.4034849999999999 1.0000\n O O32 1.0 0.46582699999999994 0.092807 0.596515 1.0000\n O O33 1.0 0.04576499999999998 0.108408 0.222077 1.0000\n O O34 1.0 0.545765 0.8915919999999999 0.777923 1.0000\n O O35 1.0 0.9542349999999999 0.8915919999999999 0.777923 1.0000\n O O36 1.0 0.45423499999999983 0.108408 0.222077 1.0000\n O O37 1.0 0.25 0.3252189999999999 0.741468 1.0000\n O O38 1.0 0.75 0.674781 0.258532 1.0000\n O O39 1.0 0.25 0.28599 0.13289 1.0000\n O O40 1.0 0.75 0.7140099999999999 0.86711 1.0000\n O O41 1.0 0.044328 0.09049 0.826538 1.0000\n O O42 1.0 0.544328 0.90951 0.173462 1.0000\n O O43 1.0 0.9556719999999999 0.90951 0.173462 1.0000\n O O44 1.0 0.455672 0.09049 0.826538 1.0000\n Ra Ra1 1.0 0.57599178 0.8253667360000001 0.8020524760000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68889e8a-13be-423c-a3cc-8aed956463dc", "mp_id": "mp-2217543", "action_prompt": "Insert a C atom in the line between atoms at indices 6 and 4, and the inserted atom must be 1.85 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCoP2O7\n_chemical_formula_sum \"Mg1 Co1 P2 O7\"\n_cell_length_a 4.55394319\n_cell_length_b 5.319260319999999\n_cell_length_c 5.33297237\n_cell_angle_alpha 76.00181915\n_cell_angle_beta 81.73553143000001\n_cell_angle_gamma 98.37781962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7315205800000001 0.28768556000000006 0.9030704199999999 1.0000\n Co Co1 1.0 0.72642378 0.9092283499999999 0.52902287 1.0000\n P P1 1.0 0.13452146 0.82164103 0.997002 1.0000\n P P2 1.0 0.32185706000000003 0.3838007299999999 0.43089189999999994 1.0000\n O O1 1.0 0.22784879000000002 0.6067492999999999 0.21857526999999996 1.0000\n O O2 1.0 0.44086823999999997 0.98234507 0.83674249 1.0000\n O O3 1.0 0.01704749999999999 0.22234426999999996 0.59351641 1.0000\n O O4 1.0 0.95084321 0.9847641299999998 0.13795496 1.0000\n O O5 1.0 0.50645983 0.22765814999999998 0.28334906 1.0000\n O O6 1.0 0.50749476 0.52510164 0.59350481 1.0000\n O O7 1.0 0.94886279 0.67247978 0.8415897999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCoP2O7C\n_chemical_formula_sum \"Mg1 Co1 P2 O7 C1\"\n_cell_length_a 4.55394319\n_cell_length_b 5.319260319999999\n_cell_length_c 5.33297237\n_cell_angle_alpha 76.00181915\n_cell_angle_beta 81.73553143000001\n_cell_angle_gamma 98.37781962\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7315205800000001 0.28768556000000006 0.9030704199999999 1.0000\n Co Co1 1.0 0.72642378 0.9092283499999999 0.52902287 1.0000\n P P1 1.0 0.13452146 0.82164103 0.997002 1.0000\n P P2 1.0 0.32185706000000003 0.3838007299999999 0.43089189999999994 1.0000\n O O1 1.0 0.22784879000000002 0.6067492999999999 0.21857526999999996 1.0000\n O O2 1.0 0.44086823999999997 0.98234507 0.83674249 1.0000\n O O3 1.0 0.01704749999999999 0.22234426999999996 0.59351641 1.0000\n O O4 1.0 0.95084321 0.9847641299999998 0.13795496 1.0000\n O O5 1.0 0.50645983 0.22765814999999998 0.28334906 1.0000\n O O6 1.0 0.50749476 0.52510164 0.59350481 1.0000\n O O7 1.0 0.94886279 0.67247978 0.8415897999999999 1.0000\n C C1 1.0 0.17641327524000003 0.5129544726799999 0.3100609081599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "662f519d-8674-4c85-b98b-1ee072adef1e", "mp_id": "mp-733763", "action_prompt": "Insert a Cd atom in the line between atoms at indices 27 and 24, and the inserted atom must be 5.24 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Hg4H4O18\n_chemical_formula_sum \"Cr4 Hg4 H4 O18\"\n_cell_length_a 6.59140315\n_cell_length_b 6.59140315\n_cell_length_c 13.51529886\n_cell_angle_alpha 72.78458591\n_cell_angle_beta 72.78458591\n_cell_angle_gamma 47.698904199999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.1608680000000002 0.5412439999999997 0.598271 1.0000\n Cr Cr2 1.0 0.45875600000000005 0.8391319999999998 0.9017290000000003 1.0000\n Cr Cr3 1.0 0.839132 0.4587559999999999 0.4017290000000001 1.0000\n Cr Cr4 1.0 0.5412440000000001 0.160868 0.098271 1.0000\n Hg Hg1 1.0 0.34583499999999984 0.901918 0.6246470000000001 1.0000\n Hg Hg2 1.0 0.09808199999999996 0.6541650000000001 0.875353 1.0000\n Hg Hg3 1.0 0.6541650000000001 0.09808199999999997 0.37535300000000005 1.0000\n Hg Hg4 1.0 0.9019180000000001 0.345835 0.12464700000000001 1.0000\n H H1 1.0 0.776455 0.29415500000000006 0.788658 1.0000\n H H2 1.0 0.7058450000000001 0.22354499999999997 0.711342 1.0000\n H H3 1.0 0.22354500000000002 0.705845 0.211342 1.0000\n H H4 1.0 0.2941550000000001 0.7764549999999999 0.288658 1.0000\n O O1 1.0 0.3109800000000001 0.590113 0.665206 1.0000\n O O2 1.0 0.40988699999999983 0.6890199999999999 0.8347940000000004 1.0000\n O O3 1.0 0.6890200000000001 0.40988699999999983 0.334794 1.0000\n O O4 1.0 0.590113 0.31098 0.16520600000000005 1.0000\n O O5 1.0 0.8783169999999998 0.612172 0.667751 1.0000\n O O6 1.0 0.387828 0.12168300000000003 0.832249 1.0000\n O O7 1.0 0.12168300000000017 0.3878279999999998 0.3322490000000001 1.0000\n O O8 1.0 0.6121720000000002 0.8783169999999999 0.167751 1.0000\n O O9 1.0 0.39571999999999996 0.20175900000000002 0.573487 1.0000\n O O10 1.0 0.7982410000000002 0.6042799999999999 0.9265130000000004 1.0000\n O O11 1.0 0.6042800000000003 0.798241 0.426513 1.0000\n O O12 1.0 0.20175900000000005 0.39571999999999996 0.07348700000000001 1.0000\n O O13 1.0 0.09186900000000005 0.7381669999999998 0.48665200000000014 1.0000\n O O14 1.0 0.2618330000000001 0.908131 0.013348000000000002 1.0000\n O O15 1.0 0.908131 0.26183300000000004 0.513348 1.0000\n O O16 1.0 0.738167 0.09186899999999987 0.9866520000000003 1.0000\n O O17 1.0 0.8546260000000001 0.145374 0.75 1.0000\n O O18 1.0 0.145374 0.854626 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Hg4H4O18Cd\n_chemical_formula_sum \"Cr4 Hg4 H4 O18 Cd1\"\n_cell_length_a 6.59140315\n_cell_length_b 6.59140315\n_cell_length_c 13.51529886\n_cell_angle_alpha 72.78458591\n_cell_angle_beta 72.78458591\n_cell_angle_gamma 47.698904199999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.1608680000000002 0.5412439999999997 0.598271 1.0000\n Cr Cr2 1.0 0.45875600000000005 0.8391319999999998 0.9017290000000003 1.0000\n Cr Cr3 1.0 0.839132 0.4587559999999999 0.4017290000000001 1.0000\n Cr Cr4 1.0 0.5412440000000001 0.160868 0.098271 1.0000\n Hg Hg1 1.0 0.34583499999999984 0.901918 0.6246470000000001 1.0000\n Hg Hg2 1.0 0.09808199999999996 0.6541650000000001 0.875353 1.0000\n Hg Hg3 1.0 0.6541650000000001 0.09808199999999997 0.37535300000000005 1.0000\n Hg Hg4 1.0 0.9019180000000001 0.345835 0.12464700000000001 1.0000\n H H1 1.0 0.776455 0.29415500000000006 0.788658 1.0000\n H H2 1.0 0.7058450000000001 0.22354499999999997 0.711342 1.0000\n H H3 1.0 0.22354500000000002 0.705845 0.211342 1.0000\n H H4 1.0 0.2941550000000001 0.7764549999999999 0.288658 1.0000\n O O1 1.0 0.3109800000000001 0.590113 0.665206 1.0000\n O O2 1.0 0.40988699999999983 0.6890199999999999 0.8347940000000004 1.0000\n O O3 1.0 0.6890200000000001 0.40988699999999983 0.334794 1.0000\n O O4 1.0 0.590113 0.31098 0.16520600000000005 1.0000\n O O5 1.0 0.8783169999999998 0.612172 0.667751 1.0000\n O O6 1.0 0.387828 0.12168300000000003 0.832249 1.0000\n O O7 1.0 0.12168300000000017 0.3878279999999998 0.3322490000000001 1.0000\n O O8 1.0 0.6121720000000002 0.8783169999999999 0.167751 1.0000\n O O9 1.0 0.39571999999999996 0.20175900000000002 0.573487 1.0000\n O O10 1.0 0.7982410000000002 0.6042799999999999 0.9265130000000004 1.0000\n O O11 1.0 0.6042800000000003 0.798241 0.426513 1.0000\n O O12 1.0 0.20175900000000005 0.39571999999999996 0.07348700000000001 1.0000\n O O13 1.0 0.09186900000000005 0.7381669999999998 0.48665200000000014 1.0000\n O O14 1.0 0.2618330000000001 0.908131 0.013348000000000002 1.0000\n O O15 1.0 0.908131 0.26183300000000004 0.513348 1.0000\n O O16 1.0 0.738167 0.09186899999999987 0.9866520000000003 1.0000\n O O17 1.0 0.8546260000000001 0.145374 0.75 1.0000\n O O18 1.0 0.145374 0.854626 0.25 1.0000\n Cd Cd1 1.0 0.29157508199999993 0.5384609179999997 0.6411520000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eeecd0f1-d9ed-4331-bd8f-bc1fbb35af09", "mp_id": "mp-754713", "action_prompt": "Insert a Li atom in the line between atoms at indices 29 and 0, and the inserted atom must be 2.45 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Cr4O20\n_chemical_formula_sum \"Al8 Cr4 O20\"\n_cell_length_a 5.05828776\n_cell_length_b 7.185476969999999\n_cell_length_c 10.24938235\n_cell_angle_alpha 74.62419369000001\n_cell_angle_beta 82.79878355\n_cell_angle_gamma 110.24802654000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.430116 0.150414 0.559338 1.0000\n Al Al2 1.0 0.9299580000000001 0.650355 0.559438 1.0000\n Al Al3 1.0 0.2394590000000001 0.9598400000000001 0.94058 1.0000\n Al Al4 1.0 0.739477 0.459855 0.940459 1.0000\n Al Al5 1.0 0.7606 0.040204 0.059419 1.0000\n Al Al6 1.0 0.260471 0.540333 0.059387 1.0000\n Al Al7 1.0 0.5700730000000002 0.849723 0.440596 1.0000\n Al Al8 1.0 0.070061 0.349625 0.44054199999999993 1.0000\n Cr Cr1 1.0 0.6516310000000001 0.28277299999999994 0.24976699999999996 1.0000\n Cr Cr2 1.0 0.34805700000000006 0.717169 0.750036 1.0000\n Cr Cr3 1.0 0.15179299999999998 0.782612 0.250062 1.0000\n Cr Cr4 1.0 0.848337 0.21721499999999996 0.750023 1.0000\n O O1 1.0 0.48061 0.006519000000000012 0.750017 1.0000\n O O2 1.0 0.9805220000000001 0.506461 0.75001 1.0000\n O O3 1.0 0.519329 0.993508 0.249994 1.0000\n O O4 1.0 0.01934600000000005 0.49339900000000003 0.249989 1.0000\n O O5 1.0 0.513134 0.4187699999999999 0.11521000000000002 1.0000\n O O6 1.0 0.013241000000000036 0.918621 0.11538300000000001 1.0000\n O O7 1.0 0.3785670000000001 0.28401 0.384655 1.0000\n O O8 1.0 0.878566 0.783934 0.384721 1.0000\n O O9 1.0 0.621399 0.716004 0.615382 1.0000\n O O10 1.0 0.12156799999999998 0.21606799999999998 0.615273 1.0000\n O O11 1.0 0.486759 0.581357 0.884703 1.0000\n O O12 1.0 0.986872 0.08131500000000003 0.884723 1.0000\n O O13 1.0 0.7533410000000003 0.13007799999999997 0.42822800000000005 1.0000\n O O14 1.0 0.253387 0.630042 0.428291 1.0000\n O O15 1.0 0.9316130000000001 0.308301 0.071781 1.0000\n O O16 1.0 0.43161600000000006 0.808258 0.071838 1.0000\n O O17 1.0 0.068388 0.691694 0.928251 1.0000\n O O18 1.0 0.5684160000000001 0.19171600000000003 0.928257 1.0000\n O O19 1.0 0.24660000000000004 0.869927 0.571809 1.0000\n O O20 1.0 0.7466940000000001 0.3699 0.571837 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Cr4O20Li\n_chemical_formula_sum \"Al8 Cr4 O20 Li1\"\n_cell_length_a 5.05828776\n_cell_length_b 7.185476969999999\n_cell_length_c 10.24938235\n_cell_angle_alpha 74.62419369000001\n_cell_angle_beta 82.79878355\n_cell_angle_gamma 110.24802654000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.430116 0.150414 0.559338 1.0000\n Al Al2 1.0 0.9299580000000001 0.650355 0.559438 1.0000\n Al Al3 1.0 0.2394590000000001 0.9598400000000001 0.94058 1.0000\n Al Al4 1.0 0.739477 0.459855 0.940459 1.0000\n Al Al5 1.0 0.7606 0.040204 0.059419 1.0000\n Al Al6 1.0 0.260471 0.540333 0.059387 1.0000\n Al Al7 1.0 0.5700730000000002 0.849723 0.440596 1.0000\n Al Al8 1.0 0.070061 0.349625 0.44054199999999993 1.0000\n Cr Cr1 1.0 0.6516310000000001 0.28277299999999994 0.24976699999999996 1.0000\n Cr Cr2 1.0 0.34805700000000006 0.717169 0.750036 1.0000\n Cr Cr3 1.0 0.15179299999999998 0.782612 0.250062 1.0000\n Cr Cr4 1.0 0.848337 0.21721499999999996 0.750023 1.0000\n O O1 1.0 0.48061 0.006519000000000012 0.750017 1.0000\n O O2 1.0 0.9805220000000001 0.506461 0.75001 1.0000\n O O3 1.0 0.519329 0.993508 0.249994 1.0000\n O O4 1.0 0.01934600000000005 0.49339900000000003 0.249989 1.0000\n O O5 1.0 0.513134 0.4187699999999999 0.11521000000000002 1.0000\n O O6 1.0 0.013241000000000036 0.918621 0.11538300000000001 1.0000\n O O7 1.0 0.3785670000000001 0.28401 0.384655 1.0000\n O O8 1.0 0.878566 0.783934 0.384721 1.0000\n O O9 1.0 0.621399 0.716004 0.615382 1.0000\n O O10 1.0 0.12156799999999998 0.21606799999999998 0.615273 1.0000\n O O11 1.0 0.486759 0.581357 0.884703 1.0000\n O O12 1.0 0.986872 0.08131500000000003 0.884723 1.0000\n O O13 1.0 0.7533410000000003 0.13007799999999997 0.42822800000000005 1.0000\n O O14 1.0 0.253387 0.630042 0.428291 1.0000\n O O15 1.0 0.9316130000000001 0.308301 0.071781 1.0000\n O O16 1.0 0.43161600000000006 0.808258 0.071838 1.0000\n O O17 1.0 0.068388 0.691694 0.928251 1.0000\n O O18 1.0 0.5684160000000001 0.19171600000000003 0.928257 1.0000\n O O19 1.0 0.24660000000000004 0.869927 0.571809 1.0000\n O O20 1.0 0.7466940000000001 0.3699 0.571837 1.0000\n Li Li1 1.0 0.48377640000000005 0.16643917600000002 0.702478572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2c0a8d9-2312-46d8-b724-2ff6eafd1f2b", "mp_id": "mp-1102140", "action_prompt": "Insert a Og atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.85 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si4Ir4\n_chemical_formula_sum \"Nd4 Si4 Ir4\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si4Ir4Og\n_chemical_formula_sum \"Nd4 Si4 Ir4 Og1\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n Og Og1 1.0 0.18965621651999998 0.6107331919 0.58484378348 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1b5f0ce-d989-49a8-bb70-d54736c31f47", "mp_id": "mp-667336", "action_prompt": "Insert a Zn atom in the line between atoms at indices 36 and 90, and the inserted atom must be 7.22 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs16Zr12Te64\n_chemical_formula_sum \"Cs16 Zr12 Te64\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs16Zr12Te64Zn\n_chemical_formula_sum \"Cs16 Zr12 Te64 Zn1\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n Zn Zn1 1.0 0.40965993999999994 0.7612341799999999 0.554279876 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5bdb5ce9-fa73-4682-88fe-e1a7af10efab", "mp_id": "mp-685281", "action_prompt": "Insert a V atom in the line between atoms at indices 13 and 25, and the inserted atom must be 1.19 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural TiZnH12O6F6\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n", "output": "data_image0\n_chemical_formula_structural TiZnH12O6F6V\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6 V1\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n V V1 1.0 0.68444842 0.820190574 0.49500883 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1527638-5326-4bad-9d8d-3e8e3140c08c", "mp_id": "mp-558102", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 10, and the inserted atom must be 0.98 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li2Si4O10\n_chemical_formula_sum \"K2 Li2 Si4 O10\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li2Si4O10Pu\n_chemical_formula_sum \"K2 Li2 Si4 O10 Pu1\"\n_cell_length_a 4.874509\n_cell_length_b 6.0847\n_cell_length_c 8.30369295\n_cell_angle_alpha 86.56193316\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31346 0.029424 0.31378 1.0000\n K K2 1.0 0.81346 0.970576 0.68622 1.0000\n Li Li1 1.0 0.29922799999999994 0.12959699999999996 0.905617 1.0000\n Li Li2 1.0 0.7992279999999999 0.870403 0.094383 1.0000\n Si Si1 1.0 0.7798159999999998 0.369889 0.06422 1.0000\n Si Si2 1.0 0.8645289999999999 0.559149 0.39383 1.0000\n Si Si3 1.0 0.364529 0.440851 0.60617 1.0000\n Si Si4 1.0 0.27981599999999995 0.630111 0.93578 1.0000\n O O1 1.0 0.6525949999999999 0.146478 0.008286 1.0000\n O O2 1.0 0.808533 0.807287 0.328642 1.0000\n O O3 1.0 0.602161 0.593629 0.000997 1.0000\n O O4 1.0 0.192957 0.518574 0.440311 1.0000\n O O5 1.0 0.293419 0.6299769999999999 0.7371260000000002 1.0000\n O O6 1.0 0.793419 0.370023 0.262874 1.0000\n O O7 1.0 0.10216099999999997 0.4063709999999999 0.999003 1.0000\n O O8 1.0 0.692957 0.4814259999999999 0.559689 1.0000\n O O9 1.0 0.308533 0.192713 0.671358 1.0000\n O O10 1.0 0.152595 0.8535219999999998 0.991714 1.0000\n Pu Pu1 1.0 0.31946443499999994 0.6256237139999999 0.8208016909999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6930416-e9b3-4864-a857-e2499525bdca", "mp_id": "mp-1204112", "action_prompt": "Insert a Cr atom in the line between atoms at indices 1 and 25, and the inserted atom must be 9.01 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12Cr\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12 Cr1\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n Cr Cr1 1.0 0.606855648 0.6131587519999998 0.29377488000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "053bc0ca-e8e1-46bd-a4c0-5cf84a28c504", "mp_id": "mp-1516711", "action_prompt": "Insert a Sm atom in the line between atoms at indices 28 and 10, and the inserted atom must be 1.99 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24\n_chemical_formula_sum \"Sr8 Sm4 Nb4 O24\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Sm4Nb4O24Sm\n_chemical_formula_sum \"Sr8 Sm5 Nb4 O24\"\n_cell_length_a 8.46943657\n_cell_length_b 8.46943657\n_cell_length_c 8.46943657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.0 0.0 0.0 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sm Sm1 1.0 0.25 0.25 0.25 1.0000\n Sm Sm2 1.0 0.25 0.75 0.75 1.0000\n Sm Sm3 1.0 0.75 0.25 0.75 1.0000\n Sm Sm4 1.0 0.75 0.75 0.25 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.75 0.25 0.25 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.25 0.25 0.75 1.0000\n O O1 1.0 0.2152738 0.2934167 0.51684566 1.0000\n O O2 1.0 0.2152738 0.7065833 0.48315433999999996 1.0000\n O O3 1.0 0.7847262 0.2934167 0.48315433999999996 1.0000\n O O4 1.0 0.7847262 0.7065833 0.51684566 1.0000\n O O5 1.0 0.2934167 0.51684566 0.2152738 1.0000\n O O6 1.0 0.7065833 0.48315433999999996 0.2152738 1.0000\n O O7 1.0 0.2934167 0.48315433999999996 0.7847262 1.0000\n O O8 1.0 0.7065833 0.51684566 0.7847262 1.0000\n O O9 1.0 0.51684566 0.2152738 0.2934167 1.0000\n O O10 1.0 0.48315433999999996 0.2152738 0.7065833 1.0000\n O O11 1.0 0.48315433999999996 0.7847262 0.2934167 1.0000\n O O12 1.0 0.51684566 0.7847262 0.7065833 1.0000\n O O13 1.0 0.2847262 0.2065833 0.98315434 1.0000\n O O14 1.0 0.2847262 0.7934167 0.01684566 1.0000\n O O15 1.0 0.7152738 0.2065833 0.01684566 1.0000\n O O16 1.0 0.7152738 0.7934167 0.98315434 1.0000\n O O17 1.0 0.2065833 0.98315434 0.2847262 1.0000\n O O18 1.0 0.7934167 0.01684566 0.2847262 1.0000\n O O19 1.0 0.2065833 0.01684566 0.7152738 1.0000\n O O20 1.0 0.7934167 0.98315434 0.7152738 1.0000\n O O21 1.0 0.98315434 0.2847262 0.2065833 1.0000\n O O22 1.0 0.01684566 0.2847262 0.7934167 1.0000\n O O23 1.0 0.01684566 0.7152738 0.2065833 1.0000\n O O24 1.0 0.98315434 0.7152738 0.7934167 1.0000\n Sm Sm5 1.0 0.49409941 0.226120815 0.8782348870000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0ac5512-6349-47c0-b592-6a6be8b524e3", "mp_id": "mp-1224199", "action_prompt": "Insert a Rh atom in the line between atoms at indices 5 and 19, and the inserted atom must be 4.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho12Co9\n_chemical_formula_sum \"Ho12 Co9\"\n_cell_length_a 4.04348636\n_cell_length_b 11.13594434\n_cell_length_c 11.13575248\n_cell_angle_alpha 60.0033272\n_cell_angle_beta 90.00003881\n_cell_angle_gamma 90.00060509000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.74960748 0.61959445 0.86635259 1.0000\n Ho Ho2 1.0 0.74962143 0.5140385899999999 0.61957953 1.0000\n Ho Ho3 1.0 0.74961194 0.8663191399999999 0.51406167 1.0000\n Ho Ho4 1.0 0.25039252 0.3804055499999999 0.13364741 1.0000\n Ho Ho5 1.0 0.25037857 0.48596141000000004 0.38042047 1.0000\n Ho Ho6 1.0 0.25038806 0.13368086 0.48593833 1.0000\n Ho Ho7 1.0 0.7502053099999997 0.77912077 0.24912465 1.0000\n Ho Ho8 1.0 0.7502147199999999 0.97170254 0.7791823400000001 1.0000\n Ho Ho9 1.0 0.7502159099999997 0.24913548000000002 0.9717340399999999 1.0000\n Ho Ho10 1.0 0.24979469 0.22087922999999998 0.75087535 1.0000\n Ho Ho11 1.0 0.24978528 0.028297459999999993 0.22081766 1.0000\n Ho Ho12 1.0 0.24978409 0.75086452 0.028265959999999996 1.0000\n Co Co1 1.0 0.74873213 0.33333891 0.33335558 1.0000\n Co Co2 1.0 0.25126787 0.66666109 0.66664442 1.0000\n Co Co3 1.0 0.74865366 0.28432771 0.55768385 1.0000\n Co Co4 1.0 0.7486490399999997 0.15805432 0.28426241 1.0000\n Co Co5 1.0 0.7486314699999996 0.55771286 0.15800968 1.0000\n Co Co6 1.0 0.25134634 0.71567229 0.4423161500000001 1.0000\n Co Co7 1.0 0.25135095999999996 0.8419456799999998 0.7157375900000001 1.0000\n Co Co8 1.0 0.25136853 0.4422871399999999 0.8419903200000001 1.0000\n Co Co9 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho12Co9Rh\n_chemical_formula_sum \"Ho12 Co9 Rh1\"\n_cell_length_a 4.04348636\n_cell_length_b 11.13594434\n_cell_length_c 11.13575248\n_cell_angle_alpha 60.0033272\n_cell_angle_beta 90.00003881\n_cell_angle_gamma 90.00060509000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.74960748 0.61959445 0.86635259 1.0000\n Ho Ho2 1.0 0.74962143 0.5140385899999999 0.61957953 1.0000\n Ho Ho3 1.0 0.74961194 0.8663191399999999 0.51406167 1.0000\n Ho Ho4 1.0 0.25039252 0.3804055499999999 0.13364741 1.0000\n Ho Ho5 1.0 0.25037857 0.48596141000000004 0.38042047 1.0000\n Ho Ho6 1.0 0.25038806 0.13368086 0.48593833 1.0000\n Ho Ho7 1.0 0.7502053099999997 0.77912077 0.24912465 1.0000\n Ho Ho8 1.0 0.7502147199999999 0.97170254 0.7791823400000001 1.0000\n Ho Ho9 1.0 0.7502159099999997 0.24913548000000002 0.9717340399999999 1.0000\n Ho Ho10 1.0 0.24979469 0.22087922999999998 0.75087535 1.0000\n Ho Ho11 1.0 0.24978528 0.028297459999999993 0.22081766 1.0000\n Ho Ho12 1.0 0.24978409 0.75086452 0.028265959999999996 1.0000\n Co Co1 1.0 0.74873213 0.33333891 0.33335558 1.0000\n Co Co2 1.0 0.25126787 0.66666109 0.66664442 1.0000\n Co Co3 1.0 0.74865366 0.28432771 0.55768385 1.0000\n Co Co4 1.0 0.7486490399999997 0.15805432 0.28426241 1.0000\n Co Co5 1.0 0.7486314699999996 0.55771286 0.15800968 1.0000\n Co Co6 1.0 0.25134634 0.71567229 0.4423161500000001 1.0000\n Co Co7 1.0 0.25135095999999996 0.8419456799999998 0.7157375900000001 1.0000\n Co Co8 1.0 0.25136853 0.4422871399999999 0.8419903200000001 1.0000\n Co Co9 1.0 0.4999999999999999 0.0 0.0 1.0000\n Rh Rh1 1.0 0.25103222879000003 0.3364351859599998 0.7198644874300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c5f3c5e-08b4-4a0b-b345-ddbd8de10c32", "mp_id": "mp-1173638", "action_prompt": "Insert a Pm atom in the line between atoms at indices 19 and 23, and the inserted atom must be 1.13 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr10CuRu4O20\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr10CuRu4O20Pm\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20 Pm1\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n Pm Pm1 1.0 0.873250361 0.673155361 0.399154 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b07ea68-d0a8-4944-9a8d-af1ae0413314", "mp_id": "mp-642822", "action_prompt": "Insert a He atom in the line between atoms at indices 3 and 9, and the inserted atom must be 1.83 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4C8\n_chemical_formula_sum \"Ca4 C8\"\n_cell_length_a 6.69598787\n_cell_length_b 7.744066819999999\n_cell_length_c 4.05699111\n_cell_angle_alpha 79.01721744\n_cell_angle_beta 88.07361974999999\n_cell_angle_gamma 70.84437664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4793382 0.24750950000000002 0.25380395 1.0000\n Ca Ca2 1.0 0.5206618000000001 0.7524904999999996 0.74619605 1.0000\n Ca Ca3 1.0 0.020725290000000163 0.7524424399999997 0.24628579999999992 1.0000\n Ca Ca4 1.0 0.9792747100000001 0.24755756 0.7537142 1.0000\n C C1 1.0 0.7960908700000001 0.9398174599999998 0.6647017899999996 1.0000\n C C2 1.0 0.2039091299999999 0.06018254000000001 0.33529821 1.0000\n C C3 1.0 0.7039615499999997 0.06014515000000005 0.8354777799999996 1.0000\n C C4 1.0 0.29603844999999995 0.93985485 0.1645222199999999 1.0000\n C C5 1.0 0.25828614000000005 0.5660016299999997 0.8101335999999997 1.0000\n C C6 1.0 0.7417138599999997 0.43399836999999997 0.1898664 1.0000\n C C7 1.0 0.24175227000000002 0.4339218799999998 0.6899181699999997 1.0000\n C C8 1.0 0.75824773 0.56607812 0.31008183 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4C8He\n_chemical_formula_sum \"Ca4 C8 He1\"\n_cell_length_a 6.69598787\n_cell_length_b 7.744066819999999\n_cell_length_c 4.05699111\n_cell_angle_alpha 79.01721744\n_cell_angle_beta 88.07361974999999\n_cell_angle_gamma 70.84437664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4793382 0.24750950000000002 0.25380395 1.0000\n Ca Ca2 1.0 0.5206618000000001 0.7524904999999996 0.74619605 1.0000\n Ca Ca3 1.0 0.020725290000000163 0.7524424399999997 0.24628579999999992 1.0000\n Ca Ca4 1.0 0.9792747100000001 0.24755756 0.7537142 1.0000\n C C1 1.0 0.7960908700000001 0.9398174599999998 0.6647017899999996 1.0000\n C C2 1.0 0.2039091299999999 0.06018254000000001 0.33529821 1.0000\n C C3 1.0 0.7039615499999997 0.06014515000000005 0.8354777799999996 1.0000\n C C4 1.0 0.29603844999999995 0.93985485 0.1645222199999999 1.0000\n C C5 1.0 0.25828614000000005 0.5660016299999997 0.8101335999999997 1.0000\n C C6 1.0 0.7417138599999997 0.43399836999999997 0.1898664 1.0000\n C C7 1.0 0.24175227000000002 0.4339218799999998 0.6899181699999997 1.0000\n C C8 1.0 0.75824773 0.56607812 0.31008183 1.0000\n He He1 1.0 0.8184460145499999 0.37377798837000004 0.37198923939999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6c1fea5-07fe-4389-b5fb-9ea18d99240e", "mp_id": "mp-1218836", "action_prompt": "Insert a Hs atom in the line between atoms at indices 15 and 0, and the inserted atom must be 4.67 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Eu2TlNi2O9\n_chemical_formula_sum \"Sr2 Eu2 Tl1 Ni2 O9\"\n_cell_length_a 15.24082335\n_cell_length_b 15.235985369999998\n_cell_length_c 3.81686703\n_cell_angle_alpha 82.87753408\n_cell_angle_beta 82.73342978000001\n_cell_angle_gamma 14.38903613999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5918000000000001 0.577579 0.42242100000000016 1.0000\n Sr Sr2 1.0 0.4224209999999998 0.4082000000000002 0.5918 1.0000\n Eu Eu1 1.0 0.704732 0.703521 0.2964790000000001 1.0000\n Eu Eu2 1.0 0.29647899999999994 0.295268 0.704732 1.0000\n Tl Tl1 1.0 0.044392000000000036 0.955608 0.044392 1.0000\n Ni Ni1 1.0 0.14983899999999997 0.14586 0.8541400000000001 1.0000\n Ni Ni2 1.0 0.85414 0.850161 0.149839 1.0000\n O O1 1.0 0.219133 0.218288 0.781712 1.0000\n O O2 1.0 0.7817119999999995 0.7808670000000003 0.21913300000000005 1.0000\n O O3 1.0 0.4788839999999998 0.521116 0.478884 1.0000\n O O4 1.0 0.651103 0.647456 0.852215 1.0000\n O O5 1.0 0.15077499999999996 0.147785 0.352544 1.0000\n O O6 1.0 0.352544 0.348897 0.150775 1.0000\n O O7 1.0 0.8522149999999998 0.849225 0.651103 1.0000\n O O8 1.0 0.071548 0.069717 0.930283 1.0000\n O O9 1.0 0.9302829999999997 0.928452 0.07154800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Eu2TlNi2O9Hs\n_chemical_formula_sum \"Sr2 Eu2 Tl1 Ni2 O9 Hs1\"\n_cell_length_a 15.24082335\n_cell_length_b 15.235985369999998\n_cell_length_c 3.81686703\n_cell_angle_alpha 82.87753408\n_cell_angle_beta 82.73342978000001\n_cell_angle_gamma 14.38903613999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5918000000000001 0.577579 0.42242100000000016 1.0000\n Sr Sr2 1.0 0.4224209999999998 0.4082000000000002 0.5918 1.0000\n Eu Eu1 1.0 0.704732 0.703521 0.2964790000000001 1.0000\n Eu Eu2 1.0 0.29647899999999994 0.295268 0.704732 1.0000\n Tl Tl1 1.0 0.044392000000000036 0.955608 0.044392 1.0000\n Ni Ni1 1.0 0.14983899999999997 0.14586 0.8541400000000001 1.0000\n Ni Ni2 1.0 0.85414 0.850161 0.149839 1.0000\n O O1 1.0 0.219133 0.218288 0.781712 1.0000\n O O2 1.0 0.7817119999999995 0.7808670000000003 0.21913300000000005 1.0000\n O O3 1.0 0.4788839999999998 0.521116 0.478884 1.0000\n O O4 1.0 0.651103 0.647456 0.852215 1.0000\n O O5 1.0 0.15077499999999996 0.147785 0.352544 1.0000\n O O6 1.0 0.352544 0.348897 0.150775 1.0000\n O O7 1.0 0.8522149999999998 0.849225 0.651103 1.0000\n O O8 1.0 0.071548 0.069717 0.930283 1.0000\n O O9 1.0 0.9302829999999997 0.928452 0.07154800000000004 1.0000\n Hs Hs1 1.0 0.7772886840000001 0.769857404 0.23014259600000012 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "290591bc-26f1-4a30-b2bd-92c64ce43073", "mp_id": "mp-1111253", "action_prompt": "Insert a Pt atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.28 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2AlHgF6\n_chemical_formula_sum \"Na2 Al1 Hg1 F6\"\n_cell_length_a 6.106478\n_cell_length_b 6.106478000000001\n_cell_length_c 6.106478\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Na Na2 1.0 0.2500000000000001 0.24999999999999994 0.24999999999999994 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999998 1.0000\n F F1 1.0 0.788347 0.211653 0.21165299999999998 1.0000\n F F2 1.0 0.21165300000000004 0.211653 0.7883469999999999 1.0000\n F F3 1.0 0.21165299999999995 0.7883469999999999 0.7883469999999999 1.0000\n F F4 1.0 0.21165300000000004 0.7883469999999999 0.21165299999999998 1.0000\n F F5 1.0 0.788347 0.211653 0.7883469999999999 1.0000\n F F6 1.0 0.788347 0.7883469999999999 0.21165299999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2AlHgF6Pt\n_chemical_formula_sum \"Na2 Al1 Hg1 F6 Pt1\"\n_cell_length_a 6.106478\n_cell_length_b 6.106478000000001\n_cell_length_c 6.106478\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Na Na2 1.0 0.2500000000000001 0.24999999999999994 0.24999999999999994 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999998 1.0000\n F F1 1.0 0.788347 0.211653 0.21165299999999998 1.0000\n F F2 1.0 0.21165300000000004 0.211653 0.7883469999999999 1.0000\n F F3 1.0 0.21165299999999995 0.7883469999999999 0.7883469999999999 1.0000\n F F4 1.0 0.21165300000000004 0.7883469999999999 0.21165299999999998 1.0000\n F F5 1.0 0.788347 0.211653 0.7883469999999999 1.0000\n F F6 1.0 0.788347 0.7883469999999999 0.21165299999999998 1.0000\n Pt Pt1 1.0 0.7883469999999998 0.42099292200000005 0.579007078 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6798e1e-a5a9-4514-bf7e-a0cea459d7af", "mp_id": "mp-1079634", "action_prompt": "Insert a Lu atom in the line between atoms at indices 8 and 3, and the inserted atom must be 0.39 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Sn2Au4\n_chemical_formula_sum \"Tb4 Sn2 Au4\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Sn2Au4Lu\n_chemical_formula_sum \"Tb4 Sn2 Au4 Lu1\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n Lu Lu1 1.0 0.6535641341899999 0.8464358658099997 0.06549999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40c3332d-238f-463e-95b6-aa26a86dafec", "mp_id": "mp-1035975", "action_prompt": "Insert a Ho atom in the line between atoms at indices 15 and 5, and the inserted atom must be 2.32 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14SnO16\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14SnO16Ho\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16 Ho1\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n Ho Ho1 1.0 0.31227977 0.49999999999999994 0.3649999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdeac3e1-3621-41bb-b25f-b5e541028ce9", "mp_id": "mp-2215839", "action_prompt": "Insert a Fl atom in the line between atoms at indices 6 and 9, and the inserted atom must be 4.39 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgZrCrO6\n_chemical_formula_sum \"Sr2 Mg1 Zr1 Cr1 O6\"\n_cell_length_a 6.85052586\n_cell_length_b 5.67316694\n_cell_length_c 5.44648374\n_cell_angle_alpha 90.22336113\n_cell_angle_beta 118.44826585999999\n_cell_angle_gamma 114.57133378999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45434500000000017 0.204627 0.775882 1.0000\n Sr Sr2 1.0 0.599809 0.777195 0.295194 1.0000\n Mg Mg1 1.0 0.032999000000000105 0.51968 0.044895 1.0000\n Zr Zr1 1.0 0.020869 0.506164 0.535165 1.0000\n Cr Cr1 1.0 0.021783 0.004731999999999999 0.032604 1.0000\n O O1 1.0 0.8724840000000004 0.1845 0.17428 1.0000\n O O2 1.0 0.18406599999999995 0.834721 0.8998569999999999 1.0000\n O O3 1.0 0.703501 0.386041 0.554578 1.0000\n O O4 1.0 0.332232 0.697405 0.49557599999999996 1.0000\n O O5 1.0 0.8604220000000004 0.672167 0.16362099999999996 1.0000\n O O6 1.0 0.1674890000000001 0.33181599999999994 0.885491 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgZrCrO6Fl\n_chemical_formula_sum \"Sr2 Mg1 Zr1 Cr1 O6 Fl1\"\n_cell_length_a 6.85052586\n_cell_length_b 5.67316694\n_cell_length_c 5.44648374\n_cell_angle_alpha 90.22336113\n_cell_angle_beta 118.44826585999999\n_cell_angle_gamma 114.57133378999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45434500000000017 0.204627 0.775882 1.0000\n Sr Sr2 1.0 0.599809 0.777195 0.295194 1.0000\n Mg Mg1 1.0 0.032999000000000105 0.51968 0.044895 1.0000\n Zr Zr1 1.0 0.020869 0.506164 0.535165 1.0000\n Cr Cr1 1.0 0.021783 0.004731999999999999 0.032604 1.0000\n O O1 1.0 0.8724840000000004 0.1845 0.17428 1.0000\n O O2 1.0 0.18406599999999995 0.834721 0.8998569999999999 1.0000\n O O3 1.0 0.703501 0.386041 0.554578 1.0000\n O O4 1.0 0.332232 0.697405 0.49557599999999996 1.0000\n O O5 1.0 0.8604220000000004 0.672167 0.16362099999999996 1.0000\n O O6 1.0 0.1674890000000001 0.33181599999999994 0.885491 1.0000\n Fl Fl1 1.0 0.5689125640000001 0.742227774 0.4809387159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a15a1ebb-37dc-4c6d-8ca9-950777c8cb73", "mp_id": "mp-1213803", "action_prompt": "Insert a He atom in the line between atoms at indices 0 and 16, and the inserted atom must be 0.34 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2H12Br4\n_chemical_formula_sum \"Co2 H12 Br4\"\n_cell_length_a 7.34591159\n_cell_length_b 4.967486\n_cell_length_c 8.88894512\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.30320412\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.25 0.0 1.0000\n Co Co2 1.0 0.0 0.7499999999999999 0.0 1.0000\n H H1 1.0 0.332255 0.0 0.543929 1.0000\n H H2 1.0 0.6677450000000004 0.4999999999999999 0.45607100000000006 1.0000\n H H3 1.0 0.046784 0.0 0.835619 1.0000\n H H4 1.0 0.9532160000000003 0.4999999999999999 0.164381 1.0000\n H H5 1.0 0.42867800000000017 0.0 0.525219 1.0000\n H H6 1.0 0.571322 0.4999999999999999 0.47478099999999995 1.0000\n H H7 1.0 0.06196600000000001 0.0 0.116016 1.0000\n H H8 1.0 0.9380340000000004 0.4999999999999999 0.883984 1.0000\n H H9 1.0 0.9462820000000002 0.0 0.432136 1.0000\n H H10 1.0 0.053718000000000043 0.4999999999999999 0.567864 1.0000\n H H11 1.0 0.13755600000000004 0.0 0.900042 1.0000\n H H12 1.0 0.8624440000000002 0.4999999999999999 0.099958 1.0000\n Br Br1 1.0 0.161855 0.4999999999999999 0.441783 1.0000\n Br Br2 1.0 0.8381450000000003 0.0 0.558217 1.0000\n Br Br3 1.0 0.2785380000000002 0.4999999999999999 0.044619 1.0000\n Br Br4 1.0 0.7214620000000004 0.0 0.955381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2H12Br4He\n_chemical_formula_sum \"Co2 H12 Br4 He1\"\n_cell_length_a 7.34591159\n_cell_length_b 4.967486\n_cell_length_c 8.88894512\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.30320412\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.25 0.0 1.0000\n Co Co2 1.0 0.0 0.7499999999999999 0.0 1.0000\n H H1 1.0 0.332255 0.0 0.543929 1.0000\n H H2 1.0 0.6677450000000004 0.4999999999999999 0.45607100000000006 1.0000\n H H3 1.0 0.046784 0.0 0.835619 1.0000\n H H4 1.0 0.9532160000000003 0.4999999999999999 0.164381 1.0000\n H H5 1.0 0.42867800000000017 0.0 0.525219 1.0000\n H H6 1.0 0.571322 0.4999999999999999 0.47478099999999995 1.0000\n H H7 1.0 0.06196600000000001 0.0 0.116016 1.0000\n H H8 1.0 0.9380340000000004 0.4999999999999999 0.883984 1.0000\n H H9 1.0 0.9462820000000002 0.0 0.432136 1.0000\n H H10 1.0 0.053718000000000043 0.4999999999999999 0.567864 1.0000\n H H11 1.0 0.13755600000000004 0.0 0.900042 1.0000\n H H12 1.0 0.8624440000000002 0.4999999999999999 0.099958 1.0000\n Br Br1 1.0 0.161855 0.4999999999999999 0.441783 1.0000\n Br Br2 1.0 0.8381450000000003 0.0 0.558217 1.0000\n Br Br3 1.0 0.2785380000000002 0.4999999999999999 0.044619 1.0000\n Br Br4 1.0 0.7214620000000004 0.0 0.955381 1.0000\n He He1 1.0 0.039273858000000016 0.28524999999999995 0.0062912789999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "673d2ab5-17a9-4530-9476-1a2dad6adc72", "mp_id": "mp-1019801", "action_prompt": "Insert a Sr atom in the line between atoms at indices 5 and 10, and the inserted atom must be 4.81 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8PO3\n_chemical_formula_sum \"K8 P1 O3\"\n_cell_length_a 6.855021\n_cell_length_b 6.855021\n_cell_length_c 6.855021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.26333 0.26333 0.26333 1.0000\n K K2 1.0 0.73667 0.73667 0.26333 1.0000\n K K3 1.0 0.73667 0.26333 0.73667 1.0000\n K K4 1.0 0.26333 0.73667 0.73667 1.0000\n K K5 1.0 0.26333 0.26333 0.73667 1.0000\n K K6 1.0 0.73667 0.73667 0.73667 1.0000\n K K7 1.0 0.73667 0.26333 0.26333 1.0000\n K K8 1.0 0.26333 0.73667 0.26333 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8PO3Sr\n_chemical_formula_sum \"K8 P1 O3 Sr1\"\n_cell_length_a 6.855021\n_cell_length_b 6.855021\n_cell_length_c 6.855021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.26333 0.26333 0.26333 1.0000\n K K2 1.0 0.73667 0.73667 0.26333 1.0000\n K K3 1.0 0.73667 0.26333 0.73667 1.0000\n K K4 1.0 0.26333 0.73667 0.73667 1.0000\n K K5 1.0 0.26333 0.26333 0.73667 1.0000\n K K6 1.0 0.73667 0.73667 0.73667 1.0000\n K K7 1.0 0.73667 0.26333 0.26333 1.0000\n K K8 1.0 0.26333 0.73667 0.26333 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sr Sr1 1.0 0.5312404399999999 0.5312404399999999 0.09724044000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "726e9373-bf7f-4dbd-8f21-3baed0652fab", "mp_id": "mp-1112234", "action_prompt": "Insert a Pt atom in the line between atoms at indices 4 and 1, and the inserted atom must be 2.64 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2GaHgF6\n_chemical_formula_sum \"K2 Ga1 Hg1 F6\"\n_cell_length_a 6.30962129\n_cell_length_b 6.30962129\n_cell_length_c 6.30962129\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n K K2 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.783735 0.21626500000000004 0.21626499999999999 1.0000\n F F2 1.0 0.2162650000000001 0.2162650000000003 0.7837349999999998 1.0000\n F F3 1.0 0.21626500000000004 0.783735 0.7837349999999998 1.0000\n F F4 1.0 0.21626500000000004 0.783735 0.21626499999999999 1.0000\n F F5 1.0 0.7837349999999996 0.2162650000000003 0.7837349999999998 1.0000\n F F6 1.0 0.7837350000000001 0.783735 0.21626499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2GaHgF6Pt\n_chemical_formula_sum \"K2 Ga1 Hg1 F6 Pt1\"\n_cell_length_a 6.30962129\n_cell_length_b 6.30962129\n_cell_length_c 6.30962129\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000002 0.7500000000000001 0.75 1.0000\n K K2 1.0 0.2499999999999999 0.25 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.783735 0.21626500000000004 0.21626499999999999 1.0000\n F F2 1.0 0.2162650000000001 0.2162650000000003 0.7837349999999998 1.0000\n F F3 1.0 0.21626500000000004 0.783735 0.7837349999999998 1.0000\n F F4 1.0 0.21626500000000004 0.783735 0.21626499999999999 1.0000\n F F5 1.0 0.7837349999999996 0.2162650000000003 0.7837349999999998 1.0000\n F F6 1.0 0.7837350000000001 0.783735 0.21626499999999999 1.0000\n Pt Pt1 1.0 0.339133745 0.244366255 0.244366255 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f32c0d9b-5f19-4a54-880b-9a3e8e62c00d", "mp_id": "mp-862605", "action_prompt": "Insert a Cs atom in the line between atoms at indices 3 and 23, and the inserted atom must be 3.51 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Zr6CCl18\n_chemical_formula_sum \"Rb4 Zr6 C1 Cl18\"\n_cell_length_a 10.33285124\n_cell_length_b 10.33285124\n_cell_length_c 10.01703386\n_cell_angle_alpha 77.27577493\n_cell_angle_beta 77.27577493\n_cell_angle_gamma 117.51322988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7698570000000001 0.446028 0.681958 1.0000\n Rb Rb2 1.0 0.5539720000000001 0.230143 0.318042 1.0000\n Rb Rb3 1.0 0.23014300000000004 0.553972 0.318042 1.0000\n Rb Rb4 1.0 0.44602799999999987 0.7698569999999999 0.681958 1.0000\n Zr Zr1 1.0 0.121809 0.12180900000000001 0.143304 1.0000\n Zr Zr2 1.0 0.878191 0.878191 0.856696 1.0000\n Zr Zr3 1.0 0.94814 0.764224 0.148903 1.0000\n Zr Zr4 1.0 0.235776 0.051860000000000024 0.851097 1.0000\n Zr Zr5 1.0 0.05186000000000006 0.23577600000000007 0.851097 1.0000\n Zr Zr6 1.0 0.7642240000000001 0.9481399999999999 0.148903 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.807666 0.602821 0.007922 1.0000\n Cl Cl2 1.0 0.39718000000000003 0.19233399999999998 0.9920780000000001 1.0000\n Cl Cl3 1.0 0.19233400000000006 0.3971799999999999 0.9920780000000001 1.0000\n Cl Cl4 1.0 0.60282 0.807666 0.007922 1.0000\n Cl Cl5 1.0 0.20451099999999997 0.795489 0.0 1.0000\n Cl Cl6 1.0 0.7954890000000001 0.204511 0.0 1.0000\n Cl Cl7 1.0 0.319893 0.319893 0.672695 1.0000\n Cl Cl8 1.0 0.680107 0.680107 0.327305 1.0000\n Cl Cl9 1.0 0.888063 0.493537 0.3240160000000001 1.0000\n Cl Cl10 1.0 0.506463 0.11193699999999998 0.675984 1.0000\n Cl Cl11 1.0 0.111937 0.5064629999999999 0.675984 1.0000\n Cl Cl12 1.0 0.4935369999999999 0.8880629999999998 0.3240160000000001 1.0000\n Cl Cl13 1.0 0.26222999999999996 0.26223 0.30116 1.0000\n Cl Cl14 1.0 0.73777 0.7377700000000001 0.69884 1.0000\n Cl Cl15 1.0 0.07781999999999999 0.873154 0.31998000000000004 1.0000\n Cl Cl16 1.0 0.12684599999999988 0.92218 0.6800200000000001 1.0000\n Cl Cl17 1.0 0.92218 0.12684599999999993 0.6800200000000001 1.0000\n Cl Cl18 1.0 0.873154 0.07781999999999999 0.31998000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Zr6CCl18Cs\n_chemical_formula_sum \"Rb4 Zr6 C1 Cl18 Cs1\"\n_cell_length_a 10.33285124\n_cell_length_b 10.33285124\n_cell_length_c 10.01703386\n_cell_angle_alpha 77.27577493\n_cell_angle_beta 77.27577493\n_cell_angle_gamma 117.51322988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7698570000000001 0.446028 0.681958 1.0000\n Rb Rb2 1.0 0.5539720000000001 0.230143 0.318042 1.0000\n Rb Rb3 1.0 0.23014300000000004 0.553972 0.318042 1.0000\n Rb Rb4 1.0 0.44602799999999987 0.7698569999999999 0.681958 1.0000\n Zr Zr1 1.0 0.121809 0.12180900000000001 0.143304 1.0000\n Zr Zr2 1.0 0.878191 0.878191 0.856696 1.0000\n Zr Zr3 1.0 0.94814 0.764224 0.148903 1.0000\n Zr Zr4 1.0 0.235776 0.051860000000000024 0.851097 1.0000\n Zr Zr5 1.0 0.05186000000000006 0.23577600000000007 0.851097 1.0000\n Zr Zr6 1.0 0.7642240000000001 0.9481399999999999 0.148903 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.807666 0.602821 0.007922 1.0000\n Cl Cl2 1.0 0.39718000000000003 0.19233399999999998 0.9920780000000001 1.0000\n Cl Cl3 1.0 0.19233400000000006 0.3971799999999999 0.9920780000000001 1.0000\n Cl Cl4 1.0 0.60282 0.807666 0.007922 1.0000\n Cl Cl5 1.0 0.20451099999999997 0.795489 0.0 1.0000\n Cl Cl6 1.0 0.7954890000000001 0.204511 0.0 1.0000\n Cl Cl7 1.0 0.319893 0.319893 0.672695 1.0000\n Cl Cl8 1.0 0.680107 0.680107 0.327305 1.0000\n Cl Cl9 1.0 0.888063 0.493537 0.3240160000000001 1.0000\n Cl Cl10 1.0 0.506463 0.11193699999999998 0.675984 1.0000\n Cl Cl11 1.0 0.111937 0.5064629999999999 0.675984 1.0000\n Cl Cl12 1.0 0.4935369999999999 0.8880629999999998 0.3240160000000001 1.0000\n Cl Cl13 1.0 0.26222999999999996 0.26223 0.30116 1.0000\n Cl Cl14 1.0 0.73777 0.7377700000000001 0.69884 1.0000\n Cl Cl15 1.0 0.07781999999999999 0.873154 0.31998000000000004 1.0000\n Cl Cl16 1.0 0.12684599999999988 0.92218 0.6800200000000001 1.0000\n Cl Cl17 1.0 0.92218 0.12684599999999993 0.6800200000000001 1.0000\n Cl Cl18 1.0 0.873154 0.07781999999999999 0.31998000000000004 1.0000\n Cs Cs1 1.0 0.3533938079999999 0.514012992 0.490035808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5d612ac-2006-4da8-9287-0496221a2779", "mp_id": "mp-779472", "action_prompt": "Insert a Ti atom in the line between atoms at indices 16 and 10, and the inserted atom must be 0.50 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Cu2P4O16\n_chemical_formula_sum \"Li10 Cu2 P4 O16\"\n_cell_length_a 5.33075\n_cell_length_b 6.21188206\n_cell_length_c 9.952614719999998\n_cell_angle_alpha 90.05458698\n_cell_angle_beta 90.09321507\n_cell_angle_gamma 90.11288745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.155382 0.0005060000000000002 0.7457840000000001 1.0000\n Li Li2 1.0 0.156069 5.799999999999996e-05 0.244848 1.0000\n Li Li3 1.0 0.32668 0.751614 0.49601700000000004 1.0000\n Li Li4 1.0 0.32823 0.753211 0.9962130000000001 1.0000\n Li Li5 1.0 0.673322 0.7461540000000001 0.24510900000000002 1.0000\n Li Li6 1.0 0.67262 0.747291 0.7451910000000003 1.0000\n Li Li7 1.0 0.845412 0.49945900000000015 0.9950010000000002 1.0000\n Li Li8 1.0 0.67235 0.25297100000000006 0.7447920000000001 1.0000\n Li Li9 1.0 0.674827 0.253637 0.245546 1.0000\n Li Li10 1.0 0.326105 0.250073 0.4950540000000001 1.0000\n Cu Cu1 1.0 0.8267970000000001 0.500089 0.497112 1.0000\n Cu Cu2 1.0 0.334024 0.242455 0.998465 1.0000\n P P1 1.0 0.824582 0.9958920000000002 0.9993680000000003 1.0000\n P P2 1.0 0.826345 0.999894 0.49977100000000013 1.0000\n P P3 1.0 0.17734 0.5019170000000001 0.249537 1.0000\n P P4 1.0 0.175398 0.5029990000000001 0.7490560000000003 1.0000\n O O1 1.0 0.818852 0.9999560000000002 0.656168 1.0000\n O O2 1.0 0.102236 9.900000000000027e-05 0.44957100000000005 1.0000\n O O3 1.0 0.820539 0.9999280000000003 0.15596800000000002 1.0000\n O O4 1.0 0.09951100000000002 0.9856260000000001 0.9461600000000001 1.0000\n O O5 1.0 0.682146 0.7983670000000003 0.444389 1.0000\n O O6 1.0 0.681502 0.7929040000000002 0.947429 1.0000\n O O7 1.0 0.314153 0.7065020000000001 0.195338 1.0000\n O O8 1.0 0.311451 0.7080920000000003 0.695005 1.0000\n O O9 1.0 0.178535 0.509616 0.905742 1.0000\n O O10 1.0 0.8933379999999999 0.501035 0.7056520000000001 1.0000\n O O11 1.0 0.19047400000000003 0.503902 0.405997 1.0000\n O O12 1.0 0.90114 0.499859 0.19859800000000005 1.0000\n O O13 1.0 0.309939 0.29642100000000005 0.696843 1.0000\n O O14 1.0 0.314878 0.2910940000000001 0.204365 1.0000\n O O15 1.0 0.682634 0.201395 0.44497 1.0000\n O O16 1.0 0.703194 0.20698900000000003 0.943534 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Cu2P4O16Ti\n_chemical_formula_sum \"Li10 Cu2 P4 O16 Ti1\"\n_cell_length_a 5.33075\n_cell_length_b 6.21188206\n_cell_length_c 9.952614719999998\n_cell_angle_alpha 90.05458698\n_cell_angle_beta 90.09321507\n_cell_angle_gamma 90.11288745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.155382 0.0005060000000000002 0.7457840000000001 1.0000\n Li Li2 1.0 0.156069 5.799999999999996e-05 0.244848 1.0000\n Li Li3 1.0 0.32668 0.751614 0.49601700000000004 1.0000\n Li Li4 1.0 0.32823 0.753211 0.9962130000000001 1.0000\n Li Li5 1.0 0.673322 0.7461540000000001 0.24510900000000002 1.0000\n Li Li6 1.0 0.67262 0.747291 0.7451910000000003 1.0000\n Li Li7 1.0 0.845412 0.49945900000000015 0.9950010000000002 1.0000\n Li Li8 1.0 0.67235 0.25297100000000006 0.7447920000000001 1.0000\n Li Li9 1.0 0.674827 0.253637 0.245546 1.0000\n Li Li10 1.0 0.326105 0.250073 0.4950540000000001 1.0000\n Cu Cu1 1.0 0.8267970000000001 0.500089 0.497112 1.0000\n Cu Cu2 1.0 0.334024 0.242455 0.998465 1.0000\n P P1 1.0 0.824582 0.9958920000000002 0.9993680000000003 1.0000\n P P2 1.0 0.826345 0.999894 0.49977100000000013 1.0000\n P P3 1.0 0.17734 0.5019170000000001 0.249537 1.0000\n P P4 1.0 0.175398 0.5029990000000001 0.7490560000000003 1.0000\n O O1 1.0 0.818852 0.9999560000000002 0.656168 1.0000\n O O2 1.0 0.102236 9.900000000000027e-05 0.44957100000000005 1.0000\n O O3 1.0 0.820539 0.9999280000000003 0.15596800000000002 1.0000\n O O4 1.0 0.09951100000000002 0.9856260000000001 0.9461600000000001 1.0000\n O O5 1.0 0.682146 0.7983670000000003 0.444389 1.0000\n O O6 1.0 0.681502 0.7929040000000002 0.947429 1.0000\n O O7 1.0 0.314153 0.7065020000000001 0.195338 1.0000\n O O8 1.0 0.311451 0.7080920000000003 0.695005 1.0000\n O O9 1.0 0.178535 0.509616 0.905742 1.0000\n O O10 1.0 0.8933379999999999 0.501035 0.7056520000000001 1.0000\n O O11 1.0 0.19047400000000003 0.503902 0.405997 1.0000\n O O12 1.0 0.90114 0.499859 0.19859800000000005 1.0000\n O O13 1.0 0.309939 0.29642100000000005 0.696843 1.0000\n O O14 1.0 0.314878 0.2910940000000001 0.204365 1.0000\n O O15 1.0 0.682634 0.201395 0.44497 1.0000\n O O16 1.0 0.703194 0.20698900000000003 0.943534 1.0000\n Ti Ti1 1.0 0.8199960800000001 0.9279751520000001 0.633263936 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e917feff-a26a-47f3-9543-dd15689b4c1e", "mp_id": "mp-1209474", "action_prompt": "Insert a Pa atom in the line between atoms at indices 5 and 0, and the inserted atom must be 0.59 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Ni4Pb4\n_chemical_formula_sum \"Sm4 Ni4 Pb4\"\n_cell_length_a 4.58978341\n_cell_length_b 7.33181523\n_cell_length_c 7.87051051\n_cell_angle_alpha 90.00819843\n_cell_angle_beta 90.04042330000001\n_cell_angle_gamma 89.97303752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.749997 0.9878 0.298133 1.0000\n Sm Sm2 1.0 0.250157 0.012168 0.701933 1.0000\n Sm Sm3 1.0 0.249965 0.51213 0.797964 1.0000\n Sm Sm4 1.0 0.7498290000000001 0.487891 0.201921 1.0000\n Ni Ni1 1.0 0.7500070000000001 0.71246 0.586715 1.0000\n Ni Ni2 1.0 0.250007 0.287503 0.413153 1.0000\n Ni Ni3 1.0 0.2503990000000001 0.7875270000000001 0.08676 1.0000\n Ni Ni4 1.0 0.749613 0.212594 0.91342 1.0000\n Pb Pb1 1.0 0.7503190000000003 0.812862 0.916775 1.0000\n Pb Pb2 1.0 0.24971900000000002 0.187188 0.083151 1.0000\n Pb Pb3 1.0 0.24988 0.68711 0.416687 1.0000\n Pb Pb4 1.0 0.7501080000000001 0.312767 0.583389 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Ni4Pb4Pa\n_chemical_formula_sum \"Sm4 Ni4 Pb4 Pa1\"\n_cell_length_a 4.58978341\n_cell_length_b 7.33181523\n_cell_length_c 7.87051051\n_cell_angle_alpha 90.00819843\n_cell_angle_beta 90.04042330000001\n_cell_angle_gamma 89.97303752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.749997 0.9878 0.298133 1.0000\n Sm Sm2 1.0 0.250157 0.012168 0.701933 1.0000\n Sm Sm3 1.0 0.249965 0.51213 0.797964 1.0000\n Sm Sm4 1.0 0.7498290000000001 0.487891 0.201921 1.0000\n Ni Ni1 1.0 0.7500070000000001 0.71246 0.586715 1.0000\n Ni Ni2 1.0 0.250007 0.287503 0.413153 1.0000\n Ni Ni3 1.0 0.2503990000000001 0.7875270000000001 0.08676 1.0000\n Ni Ni4 1.0 0.749613 0.212594 0.91342 1.0000\n Pb Pb1 1.0 0.7503190000000003 0.812862 0.916775 1.0000\n Pb Pb2 1.0 0.24971900000000002 0.187188 0.083151 1.0000\n Pb Pb3 1.0 0.24988 0.68711 0.416687 1.0000\n Pb Pb4 1.0 0.7501080000000001 0.312767 0.583389 1.0000\n Pa Pa1 1.0 0.30150596999999996 0.35963359100000003 0.40130593999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2cfd87e-8477-4a3c-a3c2-31ef12c9f0e5", "mp_id": "mp-1220416", "action_prompt": "Insert a Tb atom in the line between atoms at indices 8 and 3, and the inserted atom must be 2.38 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Fe2O8\n_chemical_formula_sum \"Nb2 Fe2 O8\"\n_cell_length_a 4.732602\n_cell_length_b 5.045943\n_cell_length_c 5.717672\n_cell_angle_alpha 89.99997862\n_cell_angle_beta 89.99997787\n_cell_angle_gamma 90.00033981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.500001 0.7500009999999999 0.3135 1.0000\n Nb Nb2 1.0 5.838700913051358e-17 0.7500009999999999 0.813505 1.0000\n Fe Fe1 1.0 0.49999799999999994 0.24999499999999997 0.666755 1.0000\n Fe Fe2 1.0 0.9999969999999999 0.250001 0.166748 1.0000\n O O1 1.0 0.7244449999999999 0.428577 0.39194300000000004 1.0000\n O O2 1.0 0.275556 0.071424 0.39194200000000007 1.0000\n O O3 1.0 0.22446 0.07142599999999999 0.89193 1.0000\n O O4 1.0 0.775541 0.428575 0.891932 1.0000\n O O5 1.0 0.772318 0.918794 0.117936 1.0000\n O O6 1.0 0.22768299999999997 0.5812069999999999 0.117935 1.0000\n O O7 1.0 0.272326 0.581194 0.617937 1.0000\n O O8 1.0 0.727675 0.9188069999999998 0.617938 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Fe2O8Tb\n_chemical_formula_sum \"Nb2 Fe2 O8 Tb1\"\n_cell_length_a 4.732602\n_cell_length_b 5.045943\n_cell_length_c 5.717672\n_cell_angle_alpha 89.99997862\n_cell_angle_beta 89.99997787\n_cell_angle_gamma 90.00033981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.500001 0.7500009999999999 0.3135 1.0000\n Nb Nb2 1.0 5.838700913051358e-17 0.7500009999999999 0.813505 1.0000\n Fe Fe1 1.0 0.49999799999999994 0.24999499999999997 0.666755 1.0000\n Fe Fe2 1.0 0.9999969999999999 0.250001 0.166748 1.0000\n O O1 1.0 0.7244449999999999 0.428577 0.39194300000000004 1.0000\n O O2 1.0 0.275556 0.071424 0.39194200000000007 1.0000\n O O3 1.0 0.22446 0.07142599999999999 0.89193 1.0000\n O O4 1.0 0.775541 0.428575 0.891932 1.0000\n O O5 1.0 0.772318 0.918794 0.117936 1.0000\n O O6 1.0 0.22768299999999997 0.5812069999999999 0.117935 1.0000\n O O7 1.0 0.272326 0.581194 0.617937 1.0000\n O O8 1.0 0.727675 0.9188069999999998 0.617938 1.0000\n Tb Tb1 1.0 0.9250906089999998 0.4700338969999999 0.15068885199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03f94f4c-168f-4680-a0db-a3a71db6963b", "mp_id": "mp-1210838", "action_prompt": "Insert a Ta atom in the line between atoms at indices 7 and 3, and the inserted atom must be 0.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2P2H12N2O10Ta\n_chemical_formula_sum \"Mg2 P2 H12 N2 O10 Ta1\"\n_cell_length_a 5.398913\n_cell_length_b 7.180609\n_cell_length_c 10.282645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.429683 0.0 0.4356960000000001 1.0000\n Mg Mg2 1.0 0.9296830000000001 0.49999999999999994 0.564304 1.0000\n P P1 1.0 0.010766 0.0 0.310148 1.0000\n P P2 1.0 0.510766 0.49999999999999994 0.689852 1.0000\n H H1 1.0 0.679414 0.0 0.022602 1.0000\n H H2 1.0 0.179413 0.49999999999999994 0.977398 1.0000\n H H3 1.0 0.059574 0.383898 0.349399 1.0000\n H H4 1.0 0.559574 0.116102 0.650601 1.0000\n H H5 1.0 0.559574 0.883898 0.650601 1.0000\n H H6 1.0 0.059574 0.616102 0.349399 1.0000\n H H7 1.0 0.17822600000000002 0.0 0.11479600000000001 1.0000\n H H8 1.0 0.678226 0.49999999999999994 0.8852040000000001 1.0000\n H H9 1.0 0.535456 0.44775 0.15537 1.0000\n H H10 1.0 0.035456 0.05225 0.84463 1.0000\n H H11 1.0 0.035456 0.94775 0.84463 1.0000\n H H12 1.0 0.535456 0.55225 0.15537 1.0000\n N N1 1.0 0.492063 0.0 0.047791 1.0000\n N N2 1.0 0.992063 0.49999999999999994 0.952209 1.0000\n O O1 1.0 0.466009 0.0 0.626616 1.0000\n O O2 1.0 0.966009 0.49999999999999994 0.373384 1.0000\n O O3 1.0 0.010044 0.0 0.153741 1.0000\n O O4 1.0 0.510044 0.49999999999999994 0.846259 1.0000\n O O5 1.0 0.163337 0.169007 0.36089 1.0000\n O O6 1.0 0.663337 0.33099300000000004 0.63911 1.0000\n O O7 1.0 0.663337 0.669007 0.63911 1.0000\n O O8 1.0 0.163337 0.830993 0.36089 1.0000\n O O9 1.0 0.740662 0.0 0.347921 1.0000\n O O10 1.0 0.240662 0.49999999999999994 0.652079 1.0000\n Ta Ta1 1.0 0.551471872 0.179829068 0.657116666 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6940cb1a-6994-4d45-90e8-3b5c5a15a1d6", "mp_id": "mp-21717", "action_prompt": "Insert a Ag atom in the line between atoms at indices 31 and 39, and the inserted atom must be 1.12 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe28C12\n_chemical_formula_sum \"Fe28 C12\"\n_cell_length_a 4.517344\n_cell_length_b 6.857112\n_cell_length_c 11.762107\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9420010000000001 0.5637469999999999 0.190959 1.0000\n Fe Fe2 1.0 0.05799900000000001 0.436253 0.8090409999999998 1.0000\n Fe Fe3 1.0 0.423036 0.7499999999999998 0.127903 1.0000\n Fe Fe4 1.0 0.697773 0.7499999999999998 0.800598 1.0000\n Fe Fe5 1.0 0.802227 0.24999999999999992 0.300598 1.0000\n Fe Fe6 1.0 0.302227 0.24999999999999992 0.199402 1.0000\n Fe Fe7 1.0 0.9420010000000001 0.9362529999999998 0.190959 1.0000\n Fe Fe8 1.0 0.275428 0.24999999999999992 0.412284 1.0000\n Fe Fe9 1.0 0.22457200000000002 0.7499999999999998 0.9122839999999999 1.0000\n Fe Fe10 1.0 0.442001 0.5637469999999999 0.30904099999999995 1.0000\n Fe Fe11 1.0 0.252419 0.06632999999999999 0.016153 1.0000\n Fe Fe12 1.0 0.05799900000000001 0.063747 0.8090409999999998 1.0000\n Fe Fe13 1.0 0.442001 0.9362529999999998 0.30904099999999995 1.0000\n Fe Fe14 1.0 0.576964 0.24999999999999992 0.872097 1.0000\n Fe Fe15 1.0 0.747581 0.5663299999999998 0.9838469999999998 1.0000\n Fe Fe16 1.0 0.24758100000000002 0.9336699999999997 0.516153 1.0000\n Fe Fe17 1.0 0.197773 0.7499999999999998 0.699402 1.0000\n Fe Fe18 1.0 0.747581 0.9336699999999997 0.9838469999999998 1.0000\n Fe Fe19 1.0 0.24758100000000002 0.5663299999999998 0.516153 1.0000\n Fe Fe20 1.0 0.557999 0.063747 0.690959 1.0000\n Fe Fe21 1.0 0.775428 0.24999999999999992 0.087716 1.0000\n Fe Fe22 1.0 0.923036 0.7499999999999998 0.372097 1.0000\n Fe Fe23 1.0 0.724572 0.7499999999999998 0.5877159999999999 1.0000\n Fe Fe24 1.0 0.252419 0.43366999999999983 0.016153 1.0000\n Fe Fe25 1.0 0.752419 0.43366999999999983 0.4838469999999999 1.0000\n Fe Fe26 1.0 0.076964 0.24999999999999992 0.627903 1.0000\n Fe Fe27 1.0 0.752419 0.06632999999999999 0.4838469999999999 1.0000\n Fe Fe28 1.0 0.557999 0.436253 0.690959 1.0000\n C C1 1.0 0.043555 0.026071999999999994 0.35206799999999994 1.0000\n C C2 1.0 0.9564450000000001 0.9739279999999997 0.647932 1.0000\n C C3 1.0 0.543555 0.47392799999999985 0.14793199999999998 1.0000\n C C4 1.0 0.46737999999999996 0.24999999999999992 0.561339 1.0000\n C C5 1.0 0.456445 0.9739279999999997 0.852068 1.0000\n C C6 1.0 0.456445 0.526072 0.852068 1.0000\n C C7 1.0 0.043555 0.47392799999999985 0.35206799999999994 1.0000\n C C8 1.0 0.96738 0.24999999999999992 0.9386609999999999 1.0000\n C C9 1.0 0.9564450000000001 0.526072 0.647932 1.0000\n C C10 1.0 0.03262 0.7499999999999998 0.061339 1.0000\n C C11 1.0 0.53262 0.7499999999999998 0.438661 1.0000\n C C12 1.0 0.543555 0.026071999999999994 0.14793199999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe28C12Ag\n_chemical_formula_sum \"Fe28 C12 Ag1\"\n_cell_length_a 4.517344\n_cell_length_b 6.857112\n_cell_length_c 11.762107\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9420010000000001 0.5637469999999999 0.190959 1.0000\n Fe Fe2 1.0 0.05799900000000001 0.436253 0.8090409999999998 1.0000\n Fe Fe3 1.0 0.423036 0.7499999999999998 0.127903 1.0000\n Fe Fe4 1.0 0.697773 0.7499999999999998 0.800598 1.0000\n Fe Fe5 1.0 0.802227 0.24999999999999992 0.300598 1.0000\n Fe Fe6 1.0 0.302227 0.24999999999999992 0.199402 1.0000\n Fe Fe7 1.0 0.9420010000000001 0.9362529999999998 0.190959 1.0000\n Fe Fe8 1.0 0.275428 0.24999999999999992 0.412284 1.0000\n Fe Fe9 1.0 0.22457200000000002 0.7499999999999998 0.9122839999999999 1.0000\n Fe Fe10 1.0 0.442001 0.5637469999999999 0.30904099999999995 1.0000\n Fe Fe11 1.0 0.252419 0.06632999999999999 0.016153 1.0000\n Fe Fe12 1.0 0.05799900000000001 0.063747 0.8090409999999998 1.0000\n Fe Fe13 1.0 0.442001 0.9362529999999998 0.30904099999999995 1.0000\n Fe Fe14 1.0 0.576964 0.24999999999999992 0.872097 1.0000\n Fe Fe15 1.0 0.747581 0.5663299999999998 0.9838469999999998 1.0000\n Fe Fe16 1.0 0.24758100000000002 0.9336699999999997 0.516153 1.0000\n Fe Fe17 1.0 0.197773 0.7499999999999998 0.699402 1.0000\n Fe Fe18 1.0 0.747581 0.9336699999999997 0.9838469999999998 1.0000\n Fe Fe19 1.0 0.24758100000000002 0.5663299999999998 0.516153 1.0000\n Fe Fe20 1.0 0.557999 0.063747 0.690959 1.0000\n Fe Fe21 1.0 0.775428 0.24999999999999992 0.087716 1.0000\n Fe Fe22 1.0 0.923036 0.7499999999999998 0.372097 1.0000\n Fe Fe23 1.0 0.724572 0.7499999999999998 0.5877159999999999 1.0000\n Fe Fe24 1.0 0.252419 0.43366999999999983 0.016153 1.0000\n Fe Fe25 1.0 0.752419 0.43366999999999983 0.4838469999999999 1.0000\n Fe Fe26 1.0 0.076964 0.24999999999999992 0.627903 1.0000\n Fe Fe27 1.0 0.752419 0.06632999999999999 0.4838469999999999 1.0000\n Fe Fe28 1.0 0.557999 0.436253 0.690959 1.0000\n C C1 1.0 0.043555 0.026071999999999994 0.35206799999999994 1.0000\n C C2 1.0 0.9564450000000001 0.9739279999999997 0.647932 1.0000\n C C3 1.0 0.543555 0.47392799999999985 0.14793199999999998 1.0000\n C C4 1.0 0.46737999999999996 0.24999999999999992 0.561339 1.0000\n C C5 1.0 0.456445 0.9739279999999997 0.852068 1.0000\n C C6 1.0 0.456445 0.526072 0.852068 1.0000\n C C7 1.0 0.043555 0.47392799999999985 0.35206799999999994 1.0000\n C C8 1.0 0.96738 0.24999999999999992 0.9386609999999999 1.0000\n C C9 1.0 0.9564450000000001 0.526072 0.647932 1.0000\n C C10 1.0 0.03262 0.7499999999999998 0.061339 1.0000\n C C11 1.0 0.53262 0.7499999999999998 0.438661 1.0000\n C C12 1.0 0.543555 0.026071999999999994 0.14793199999999998 1.0000\n Ag Ag1 1.0 0.48406232499999996 0.20095976799999993 0.470802867 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be350a8d-228d-460a-a330-36701e4ff27d", "mp_id": "mp-8081", "action_prompt": "Insert a Rg atom in the line between atoms at indices 1 and 3, and the inserted atom must be 2.79 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Sn2F12\n_chemical_formula_sum \"Na4 Sn2 F12\"\n_cell_length_a 5.02261199\n_cell_length_b 5.02261199\n_cell_length_c 10.03062163\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.33619588 1.0000\n Na Na2 1.0 0.49999999999999994 0.49999999999999994 0.83619588 1.0000\n Na Na3 1.0 0.0 0.0 0.66380412 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.16380412 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.72082791 0.72082791 0.0 1.0000\n F F2 1.0 0.77917209 0.22082791 0.4999999999999999 1.0000\n F F3 1.0 0.22082791 0.77917209 0.4999999999999999 1.0000\n F F4 1.0 0.27917209 0.27917209 0.0 1.0000\n F F5 1.0 0.68773774 0.68773774 0.35374008 1.0000\n F F6 1.0 0.31226226 0.31226226 0.35374008 1.0000\n F F7 1.0 0.31226226 0.31226226 0.64625992 1.0000\n F F8 1.0 0.18773774 0.81226226 0.14625992 1.0000\n F F9 1.0 0.81226226 0.18773774 0.14625992 1.0000\n F F10 1.0 0.81226226 0.18773774 0.85374008 1.0000\n F F11 1.0 0.18773774 0.81226226 0.85374008 1.0000\n F F12 1.0 0.68773774 0.68773774 0.64625992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Sn2F12Rg\n_chemical_formula_sum \"Na4 Sn2 F12 Rg1\"\n_cell_length_a 5.02261199\n_cell_length_b 5.02261199\n_cell_length_c 10.03062163\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.33619588 1.0000\n Na Na2 1.0 0.49999999999999994 0.49999999999999994 0.83619588 1.0000\n Na Na3 1.0 0.0 0.0 0.66380412 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.16380412 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.72082791 0.72082791 0.0 1.0000\n F F2 1.0 0.77917209 0.22082791 0.4999999999999999 1.0000\n F F3 1.0 0.22082791 0.77917209 0.4999999999999999 1.0000\n F F4 1.0 0.27917209 0.27917209 0.0 1.0000\n F F5 1.0 0.68773774 0.68773774 0.35374008 1.0000\n F F6 1.0 0.31226226 0.31226226 0.35374008 1.0000\n F F7 1.0 0.31226226 0.31226226 0.64625992 1.0000\n F F8 1.0 0.18773774 0.81226226 0.14625992 1.0000\n F F9 1.0 0.81226226 0.18773774 0.14625992 1.0000\n F F10 1.0 0.81226226 0.18773774 0.85374008 1.0000\n F F11 1.0 0.18773774 0.81226226 0.85374008 1.0000\n F F12 1.0 0.68773774 0.68773774 0.64625992 1.0000\n Rg Rg1 1.0 0.49999999999999994 0.49999999999999994 0.55849808312 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae22361a-4f11-4487-a86e-f1b656a639af", "mp_id": "mp-800259", "action_prompt": "Insert a Ru atom in the line between atoms at indices 12 and 16, and the inserted atom must be 1.52 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Cr3FeO8\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Cr3FeO8Ru\n_chemical_formula_sum \"Li5 Cr3 Fe1 O8 Ru1\"\n_cell_length_a 5.994255\n_cell_length_b 5.9972526\n_cell_length_c 6.05051969\n_cell_angle_alpha 119.50204335000001\n_cell_angle_beta 90.27845360999999\n_cell_angle_gamma 119.86889503000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.664559 0.729073 0.200808 1.0000\n Li Li2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.3354409999999999 0.2709270000000001 0.799192 1.0000\n Li Li4 1.0 0.4999999999999997 0.49999999999999983 0.4999999999999999 1.0000\n Li Li5 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr3 1.0 0.49999999999999983 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7101609999999999 0.968652 0.773539 1.0000\n O O2 1.0 0.7838989999999999 0.50817 0.23618800000000004 1.0000\n O O3 1.0 0.2614119999999999 0.513919 0.233064 1.0000\n O O4 1.0 0.794076 0.041735999999999995 0.22763899999999998 1.0000\n O O5 1.0 0.20592399999999994 0.958264 0.772361 1.0000\n O O6 1.0 0.7385879999999998 0.486081 0.766936 1.0000\n O O7 1.0 0.216101 0.49182999999999993 0.763812 1.0000\n O O8 1.0 0.289839 0.031348000000000015 0.226461 1.0000\n Ru Ru1 1.0 0.537923604 0.036458896000000005 0.227040576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec496436-088a-479b-9196-d4c297cb7197", "mp_id": "mp-1194481", "action_prompt": "Insert a Pa atom in the line between atoms at indices 21 and 9, and the inserted atom must be 4.06 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Sn6Au16\n_chemical_formula_sum \"Sr6 Sn6 Au16\"\n_cell_length_a 4.805574\n_cell_length_b 9.803317\n_cell_length_c 14.269834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.505353 0.304045 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.494647 0.695955 1.0000\n Sr Sr3 1.0 0.0 0.005353 0.19595500000000007 1.0000\n Sr Sr4 1.0 0.0 0.994647 0.804045 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Sr Sr6 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.154659 0.327069 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8453410000000001 0.6729310000000003 1.0000\n Sn Sn3 1.0 0.0 0.654659 0.172931 1.0000\n Sn Sn4 1.0 0.0 0.345341 0.827069 1.0000\n Sn Sn5 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Au Au1 1.0 0.49999999999999994 0.697644 0.4983040000000002 1.0000\n Au Au2 1.0 0.49999999999999994 0.302356 0.501696 1.0000\n Au Au3 1.0 0.0 0.197644 0.001696 1.0000\n Au Au4 1.0 0.0 0.802356 0.9983040000000001 1.0000\n Au Au5 1.0 0.49999999999999994 0.7786580000000001 0.126783 1.0000\n Au Au6 1.0 0.49999999999999994 0.221342 0.873217 1.0000\n Au Au7 1.0 0.0 0.278658 0.3732170000000002 1.0000\n Au Au8 1.0 0.0 0.721342 0.6267830000000002 1.0000\n Au Au9 1.0 0.49999999999999994 0.784238 0.865317 1.0000\n Au Au10 1.0 0.49999999999999994 0.21576200000000004 0.134683 1.0000\n Au Au11 1.0 0.0 0.284238 0.6346830000000001 1.0000\n Au Au12 1.0 0.0 0.715762 0.36531700000000017 1.0000\n Au Au13 1.0 0.49999999999999994 0.8761580000000001 0.341278 1.0000\n Au Au14 1.0 0.49999999999999994 0.123842 0.658722 1.0000\n Au Au15 1.0 0.0 0.376158 0.15872200000000009 1.0000\n Au Au16 1.0 0.0 0.623842 0.841278 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Sn6Au16Pa\n_chemical_formula_sum \"Sr6 Sn6 Au16 Pa1\"\n_cell_length_a 4.805574\n_cell_length_b 9.803317\n_cell_length_c 14.269834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.49999999999999994 0.505353 0.304045 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.494647 0.695955 1.0000\n Sr Sr3 1.0 0.0 0.005353 0.19595500000000007 1.0000\n Sr Sr4 1.0 0.0 0.994647 0.804045 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Sr Sr6 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.154659 0.327069 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8453410000000001 0.6729310000000003 1.0000\n Sn Sn3 1.0 0.0 0.654659 0.172931 1.0000\n Sn Sn4 1.0 0.0 0.345341 0.827069 1.0000\n Sn Sn5 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sn Sn6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Au Au1 1.0 0.49999999999999994 0.697644 0.4983040000000002 1.0000\n Au Au2 1.0 0.49999999999999994 0.302356 0.501696 1.0000\n Au Au3 1.0 0.0 0.197644 0.001696 1.0000\n Au Au4 1.0 0.0 0.802356 0.9983040000000001 1.0000\n Au Au5 1.0 0.49999999999999994 0.7786580000000001 0.126783 1.0000\n Au Au6 1.0 0.49999999999999994 0.221342 0.873217 1.0000\n Au Au7 1.0 0.0 0.278658 0.3732170000000002 1.0000\n Au Au8 1.0 0.0 0.721342 0.6267830000000002 1.0000\n Au Au9 1.0 0.49999999999999994 0.784238 0.865317 1.0000\n Au Au10 1.0 0.49999999999999994 0.21576200000000004 0.134683 1.0000\n Au Au11 1.0 0.0 0.284238 0.6346830000000001 1.0000\n Au Au12 1.0 0.0 0.715762 0.36531700000000017 1.0000\n Au Au13 1.0 0.49999999999999994 0.8761580000000001 0.341278 1.0000\n Au Au14 1.0 0.49999999999999994 0.123842 0.658722 1.0000\n Au Au15 1.0 0.0 0.376158 0.15872200000000009 1.0000\n Au Au16 1.0 0.0 0.623842 0.841278 1.0000\n Pa Pa1 1.0 0.30199999999999994 0.267075284 0.40886785600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa2da3df-6035-48e1-83d5-824635f0154a", "mp_id": "mp-1209658", "action_prompt": "Insert a S atom in the line between atoms at indices 22 and 6, and the inserted atom must be 4.18 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr10C12Br6\n_chemical_formula_sum \"Pr10 C12 Br6\"\n_cell_length_a 3.93498562\n_cell_length_b 11.631626369999998\n_cell_length_c 14.0197456\n_cell_angle_alpha 79.80498043\n_cell_angle_beta 81.94104415\n_cell_angle_gamma 80.37070865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.49996150000000006 0.8959471999999999 0.10519859 1.0000\n Pr Pr2 1.0 0.5000240999999999 0.10407821 0.8947907 1.0000\n Pr Pr3 1.0 0.49833633999999993 0.60647507 0.3972623 1.0000\n Pr Pr4 1.0 0.50164902 0.39352184 0.60276526 1.0000\n Pr Pr5 1.0 0.83904058 0.67481495 0.64677863 1.0000\n Pr Pr6 1.0 0.16095289000000002 0.32517437 0.35323956 1.0000\n Pr Pr7 1.0 0.17322073 0.53818482 0.11604391999999998 1.0000\n Pr Pr8 1.0 0.8267854900000001 0.46179507 0.8839375 1.0000\n Pr Pr9 1.0 0.83548127 0.22779883000000004 0.10143623 1.0000\n Pr Pr10 1.0 0.16452534999999985 0.7722107200000001 0.89853558 1.0000\n C C1 1.0 0.96512472 0.5351994100000003 0.53478142 1.0000\n C C2 1.0 0.034864599999999975 0.4647942700000001 0.46523541 1.0000\n C C3 1.0 0.6281959 0.70979999 0.03306988 1.0000\n C C4 1.0 0.37180135000000003 0.2902012 0.96691615 1.0000\n C C5 1.0 0.6978276999999999 0.38832483 0.21664503 1.0000\n C C6 1.0 0.3021732699999999 0.6116647299999999 0.78335499 1.0000\n C C7 1.0 0.30206477 0.37940914 0.01578519 1.0000\n C C8 1.0 0.6979381500000003 0.62058109 0.9841961099999998 1.0000\n C C9 1.0 0.9643171199999997 0.0479651 0.02176897 1.0000\n C C10 1.0 0.03568045999999997 0.9520450499999998 0.97821362 1.0000\n C C11 1.0 0.62932783 0.47449797 0.26757897 1.0000\n C C12 1.0 0.37066323 0.52549549 0.73243062 1.0000\n Br Br1 1.0 0.6668131400000001 0.17798905 0.48726775999999994 1.0000\n Br Br2 1.0 0.33318334 0.82200418 0.51275641 1.0000\n Br Br3 1.0 0.32857705 0.08967652000000001 0.25099332 1.0000\n Br Br4 1.0 0.67144601 0.9103418600000001 0.74900293 1.0000\n Br Br5 1.0 0.9840042699999999 0.7692273500000001 0.2622512 1.0000\n Br Br6 1.0 0.016019819999999997 0.23078368000000002 0.7377607599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr10C12Br6S\n_chemical_formula_sum \"Pr10 C12 Br6 S1\"\n_cell_length_a 3.93498562\n_cell_length_b 11.631626369999998\n_cell_length_c 14.0197456\n_cell_angle_alpha 79.80498043\n_cell_angle_beta 81.94104415\n_cell_angle_gamma 80.37070865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.49996150000000006 0.8959471999999999 0.10519859 1.0000\n Pr Pr2 1.0 0.5000240999999999 0.10407821 0.8947907 1.0000\n Pr Pr3 1.0 0.49833633999999993 0.60647507 0.3972623 1.0000\n Pr Pr4 1.0 0.50164902 0.39352184 0.60276526 1.0000\n Pr Pr5 1.0 0.83904058 0.67481495 0.64677863 1.0000\n Pr Pr6 1.0 0.16095289000000002 0.32517437 0.35323956 1.0000\n Pr Pr7 1.0 0.17322073 0.53818482 0.11604391999999998 1.0000\n Pr Pr8 1.0 0.8267854900000001 0.46179507 0.8839375 1.0000\n Pr Pr9 1.0 0.83548127 0.22779883000000004 0.10143623 1.0000\n Pr Pr10 1.0 0.16452534999999985 0.7722107200000001 0.89853558 1.0000\n C C1 1.0 0.96512472 0.5351994100000003 0.53478142 1.0000\n C C2 1.0 0.034864599999999975 0.4647942700000001 0.46523541 1.0000\n C C3 1.0 0.6281959 0.70979999 0.03306988 1.0000\n C C4 1.0 0.37180135000000003 0.2902012 0.96691615 1.0000\n C C5 1.0 0.6978276999999999 0.38832483 0.21664503 1.0000\n C C6 1.0 0.3021732699999999 0.6116647299999999 0.78335499 1.0000\n C C7 1.0 0.30206477 0.37940914 0.01578519 1.0000\n C C8 1.0 0.6979381500000003 0.62058109 0.9841961099999998 1.0000\n C C9 1.0 0.9643171199999997 0.0479651 0.02176897 1.0000\n C C10 1.0 0.03568045999999997 0.9520450499999998 0.97821362 1.0000\n C C11 1.0 0.62932783 0.47449797 0.26757897 1.0000\n C C12 1.0 0.37066323 0.52549549 0.73243062 1.0000\n Br Br1 1.0 0.6668131400000001 0.17798905 0.48726775999999994 1.0000\n Br Br2 1.0 0.33318334 0.82200418 0.51275641 1.0000\n Br Br3 1.0 0.32857705 0.08967652000000001 0.25099332 1.0000\n Br Br4 1.0 0.67144601 0.9103418600000001 0.74900293 1.0000\n Br Br5 1.0 0.9840042699999999 0.7692273500000001 0.2622512 1.0000\n Br Br6 1.0 0.016019819999999997 0.23078368000000002 0.7377607599999999 1.0000\n S S1 1.0 0.34351011145000004 0.41391727935000006 0.24411614479999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41d94067-b314-4af7-b91a-791bdfa760bb", "mp_id": "mp-28763", "action_prompt": "Insert a La atom in the line between atoms at indices 38 and 5, and the inserted atom must be 2.64 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca16As16Pd16\n_chemical_formula_sum \"Ca16 As16 Pd16\"\n_cell_length_a 7.16018011\n_cell_length_b 8.67165053\n_cell_length_c 16.69388756\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.76564374 0.00805208 0.18819183 1.0000\n Ca Ca2 1.0 0.26564374 0.49194792000000004 0.31180817 1.0000\n Ca Ca3 1.0 0.23435625999999993 0.50805208 0.81180817 1.0000\n Ca Ca4 1.0 0.73435626 0.99194792 0.68819183 1.0000\n Ca Ca5 1.0 0.23435625999999993 0.99194792 0.81180817 1.0000\n Ca Ca6 1.0 0.73435626 0.50805208 0.68819183 1.0000\n Ca Ca7 1.0 0.76564374 0.49194792000000004 0.18819183 1.0000\n Ca Ca8 1.0 0.26564374 0.00805208 0.31180817 1.0000\n Ca Ca9 1.0 0.2516269099999999 0.02064978 0.06113920999999999 1.0000\n Ca Ca10 1.0 0.7516269099999998 0.47935022 0.43886078999999983 1.0000\n Ca Ca11 1.0 0.7483730899999996 0.52064978 0.93886079 1.0000\n Ca Ca12 1.0 0.24837309 0.9793502200000002 0.56113921 1.0000\n Ca Ca13 1.0 0.7483730899999996 0.9793502200000002 0.93886079 1.0000\n Ca Ca14 1.0 0.24837309 0.52064978 0.56113921 1.0000\n Ca Ca15 1.0 0.2516269099999999 0.47935022 0.06113920999999999 1.0000\n Ca Ca16 1.0 0.7516269099999998 0.02064978 0.43886078999999983 1.0000\n As As1 1.0 0.5707303599999998 0.75 0.29032293 1.0000\n As As2 1.0 0.9292696399999997 0.25 0.79032293 1.0000\n As As3 1.0 0.42926963999999984 0.25 0.70967707 1.0000\n As As4 1.0 0.57666268 0.75 0.57050257 1.0000\n As As5 1.0 0.07666267999999996 0.75 0.9294974299999996 1.0000\n As As6 1.0 0.42333732 0.25 0.42949743 1.0000\n As As7 1.0 0.92333732 0.25 0.07050257 1.0000\n As As8 1.0 0.64097087 0.75 0.06674498 1.0000\n As As9 1.0 0.07073036 0.75 0.20967707 1.0000\n As As10 1.0 0.14097087 0.75 0.43325502 1.0000\n As As11 1.0 0.3590291299999998 0.25 0.93325502 1.0000\n As As12 1.0 0.8590291299999997 0.25 0.56674498 1.0000\n As As13 1.0 0.0505013 0.75 0.6777767599999998 1.0000\n As As14 1.0 0.5505013 0.75 0.82222324 1.0000\n As As15 1.0 0.9494987 0.25 0.32222324 1.0000\n As As16 1.0 0.44949869999999986 0.25 0.17777676 1.0000\n Pd Pd1 1.0 0.39415227999999985 0.75 0.16720399 1.0000\n Pd Pd2 1.0 0.89415228 0.75 0.33279601 1.0000\n Pd Pd3 1.0 0.60584772 0.25 0.83279601 1.0000\n Pd Pd4 1.0 0.10584771999999998 0.25 0.66720399 1.0000\n Pd Pd5 1.0 0.9839954599999998 0.75 0.07068575 1.0000\n Pd Pd6 1.0 0.48399546 0.75 0.42931425 1.0000\n Pd Pd7 1.0 0.016004539999999998 0.25 0.9293142499999997 1.0000\n Pd Pd8 1.0 0.39242302 0.75 0.6919284699999997 1.0000\n Pd Pd9 1.0 0.8924230199999996 0.75 0.80807153 1.0000\n Pd Pd10 1.0 0.60757698 0.25 0.30807153 1.0000\n Pd Pd11 1.0 0.10757697999999997 0.25 0.19192847 1.0000\n Pd Pd12 1.0 0.9062250499999996 0.75 0.53889413 1.0000\n Pd Pd13 1.0 0.4062250499999998 0.75 0.9611058700000001 1.0000\n Pd Pd14 1.0 0.09377494999999995 0.25 0.46110587 1.0000\n Pd Pd15 1.0 0.5937749499999999 0.25 0.03889413 1.0000\n Pd Pd16 1.0 0.5160045399999998 0.25 0.57068575 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca16As16Pd16La\n_chemical_formula_sum \"Ca16 As16 Pd16 La1\"\n_cell_length_a 7.16018011\n_cell_length_b 8.67165053\n_cell_length_c 16.69388756\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.76564374 0.00805208 0.18819183 1.0000\n Ca Ca2 1.0 0.26564374 0.49194792000000004 0.31180817 1.0000\n Ca Ca3 1.0 0.23435625999999993 0.50805208 0.81180817 1.0000\n Ca Ca4 1.0 0.73435626 0.99194792 0.68819183 1.0000\n Ca Ca5 1.0 0.23435625999999993 0.99194792 0.81180817 1.0000\n Ca Ca6 1.0 0.73435626 0.50805208 0.68819183 1.0000\n Ca Ca7 1.0 0.76564374 0.49194792000000004 0.18819183 1.0000\n Ca Ca8 1.0 0.26564374 0.00805208 0.31180817 1.0000\n Ca Ca9 1.0 0.2516269099999999 0.02064978 0.06113920999999999 1.0000\n Ca Ca10 1.0 0.7516269099999998 0.47935022 0.43886078999999983 1.0000\n Ca Ca11 1.0 0.7483730899999996 0.52064978 0.93886079 1.0000\n Ca Ca12 1.0 0.24837309 0.9793502200000002 0.56113921 1.0000\n Ca Ca13 1.0 0.7483730899999996 0.9793502200000002 0.93886079 1.0000\n Ca Ca14 1.0 0.24837309 0.52064978 0.56113921 1.0000\n Ca Ca15 1.0 0.2516269099999999 0.47935022 0.06113920999999999 1.0000\n Ca Ca16 1.0 0.7516269099999998 0.02064978 0.43886078999999983 1.0000\n As As1 1.0 0.5707303599999998 0.75 0.29032293 1.0000\n As As2 1.0 0.9292696399999997 0.25 0.79032293 1.0000\n As As3 1.0 0.42926963999999984 0.25 0.70967707 1.0000\n As As4 1.0 0.57666268 0.75 0.57050257 1.0000\n As As5 1.0 0.07666267999999996 0.75 0.9294974299999996 1.0000\n As As6 1.0 0.42333732 0.25 0.42949743 1.0000\n As As7 1.0 0.92333732 0.25 0.07050257 1.0000\n As As8 1.0 0.64097087 0.75 0.06674498 1.0000\n As As9 1.0 0.07073036 0.75 0.20967707 1.0000\n As As10 1.0 0.14097087 0.75 0.43325502 1.0000\n As As11 1.0 0.3590291299999998 0.25 0.93325502 1.0000\n As As12 1.0 0.8590291299999997 0.25 0.56674498 1.0000\n As As13 1.0 0.0505013 0.75 0.6777767599999998 1.0000\n As As14 1.0 0.5505013 0.75 0.82222324 1.0000\n As As15 1.0 0.9494987 0.25 0.32222324 1.0000\n As As16 1.0 0.44949869999999986 0.25 0.17777676 1.0000\n Pd Pd1 1.0 0.39415227999999985 0.75 0.16720399 1.0000\n Pd Pd2 1.0 0.89415228 0.75 0.33279601 1.0000\n Pd Pd3 1.0 0.60584772 0.25 0.83279601 1.0000\n Pd Pd4 1.0 0.10584771999999998 0.25 0.66720399 1.0000\n Pd Pd5 1.0 0.9839954599999998 0.75 0.07068575 1.0000\n Pd Pd6 1.0 0.48399546 0.75 0.42931425 1.0000\n Pd Pd7 1.0 0.016004539999999998 0.25 0.9293142499999997 1.0000\n Pd Pd8 1.0 0.39242302 0.75 0.6919284699999997 1.0000\n Pd Pd9 1.0 0.8924230199999996 0.75 0.80807153 1.0000\n Pd Pd10 1.0 0.60757698 0.25 0.30807153 1.0000\n Pd Pd11 1.0 0.10757697999999997 0.25 0.19192847 1.0000\n Pd Pd12 1.0 0.9062250499999996 0.75 0.53889413 1.0000\n Pd Pd13 1.0 0.4062250499999998 0.75 0.9611058700000001 1.0000\n Pd Pd14 1.0 0.09377494999999995 0.25 0.46110587 1.0000\n Pd Pd15 1.0 0.5937749499999999 0.25 0.03889413 1.0000\n Pd Pd16 1.0 0.5160045399999998 0.25 0.57068575 1.0000\n La La1 1.0 0.29113324875999996 0.34883394664 0.8369643631399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8c80c5a-f6c3-47a8-b093-a174052ec21d", "mp_id": "mp-1032803", "action_prompt": "Insert a Es atom in the line between atoms at indices 9 and 10, and the inserted atom must be 3.79 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6MnZnO8\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6MnZnO8Es\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8 Es1\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Es Es1 1.0 0.38692298507000006 0.3614999999999999 0.3614999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f52bf506-471d-4301-8b61-14f0809fffaa", "mp_id": "mp-1017477", "action_prompt": "Insert a Ho atom in the line between atoms at indices 14 and 15, and the inserted atom must be 4.94 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12W2\n_chemical_formula_sum \"La2 Mg12 W2\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12W2Ho\n_chemical_formula_sum \"La2 Mg12 W2 Ho1\"\n_cell_length_a 5.020477\n_cell_length_b 6.432658\n_cell_length_c 11.360022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.4999999999999999 0.30499300000000007 1.0000\n La La2 1.0 0.0 0.0 0.8049930000000001 1.0000\n Mg Mg1 1.0 0.0 0.261703 0.074653 1.0000\n Mg Mg2 1.0 0.0 0.738297 0.074653 1.0000\n Mg Mg3 1.0 0.0 0.0 0.3345350000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.761391 0.42748 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.238609 0.42748 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16907600000000003 1.0000\n Mg Mg7 1.0 0.0 0.7617029999999999 0.5746530000000001 1.0000\n Mg Mg8 1.0 0.0 0.23829699999999998 0.5746530000000001 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.834535 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.261391 0.92748 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.738609 0.92748 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669076 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.18713100000000002 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.687131 1.0000\n Ho Ho1 1.0 0.4999999999999999 0.12149999999999994 0.565631 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c184f7e-3404-4c0c-b2e5-109d3fd15cb3", "mp_id": "mp-2218799", "action_prompt": "Insert a K atom in the line between atoms at indices 0 and 11, and the inserted atom must be 4.65 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMgFeSe2O8\n_chemical_formula_sum \"Na1 Mg1 Fe1 Se2 O8\"\n_cell_length_a 5.27080621\n_cell_length_b 5.3473582\n_cell_length_c 7.01823502\n_cell_angle_alpha 88.14316109\n_cell_angle_beta 92.70554027\n_cell_angle_gamma 67.853843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.005681079999999994 0.9913904900000001 0.5250969900000002 1.0000\n Mg Mg1 1.0 0.38872689000000005 0.27224566 0.28620225 1.0000\n Fe Fe1 1.0 0.007241800000000036 0.97395618 0.97986277 1.0000\n Se Se1 1.0 0.3467485 0.3502048199999999 0.7751761800000003 1.0000\n Se Se2 1.0 0.6269708700000002 0.66369304 0.20615838000000006 1.0000\n O O1 1.0 0.76531308 0.32836852 0.27185114000000005 1.0000\n O O2 1.0 0.24087494 0.30896399 0.5442867700000001 1.0000\n O O3 1.0 0.23810167999999998 0.69619212 0.77905396 1.0000\n O O4 1.0 0.2915642800000001 0.68877338 0.20157163 1.0000\n O O5 1.0 0.7639424 0.7217793500000002 0.010783350000000002 1.0000\n O O6 1.0 0.7005928400000001 0.22512047 0.7777865400000002 1.0000\n O O7 1.0 0.24551856999999996 0.17513009000000002 0.0442532 1.0000\n O O8 1.0 0.6537230699999999 0.86668189 0.37569483 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMgFeSe2O8K\n_chemical_formula_sum \"Na1 Mg1 Fe1 Se2 O8 K1\"\n_cell_length_a 5.27080621\n_cell_length_b 5.3473582\n_cell_length_c 7.01823502\n_cell_angle_alpha 88.14316109\n_cell_angle_beta 92.70554027\n_cell_angle_gamma 67.853843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.005681079999999994 0.9913904900000001 0.5250969900000002 1.0000\n Mg Mg1 1.0 0.38872689000000005 0.27224566 0.28620225 1.0000\n Fe Fe1 1.0 0.007241800000000036 0.97395618 0.97986277 1.0000\n Se Se1 1.0 0.3467485 0.3502048199999999 0.7751761800000003 1.0000\n Se Se2 1.0 0.6269708700000002 0.66369304 0.20615838000000006 1.0000\n O O1 1.0 0.76531308 0.32836852 0.27185114000000005 1.0000\n O O2 1.0 0.24087494 0.30896399 0.5442867700000001 1.0000\n O O3 1.0 0.23810167999999998 0.69619212 0.77905396 1.0000\n O O4 1.0 0.2915642800000001 0.68877338 0.20157163 1.0000\n O O5 1.0 0.7639424 0.7217793500000002 0.010783350000000002 1.0000\n O O6 1.0 0.7005928400000001 0.22512047 0.7777865400000002 1.0000\n O O7 1.0 0.24551856999999996 0.17513009000000002 0.0442532 1.0000\n O O8 1.0 0.6537230699999999 0.86668189 0.37569483 1.0000\n K K1 1.0 0.2119413214 0.2894065460000001 0.11157133060000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46470676-bac7-445b-8cd2-69acfe3ad712", "mp_id": "mp-685281", "action_prompt": "Insert a Sg atom in the line between atoms at indices 23 and 9, and the inserted atom must be 1.27 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural TiZnH12O6F6\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n", "output": "data_image0\n_chemical_formula_structural TiZnH12O6F6Sg\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6 Sg1\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n Sg Sg1 1.0 0.22513192900000006 0.608440068 0.5554509940000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95419433-1cf5-4e17-acd7-f2f25550ac68", "mp_id": "mp-1228545", "action_prompt": "Insert a Er atom in the line between atoms at indices 13 and 20, and the inserted atom must be 4.91 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13Er\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13 Er1\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n Er Er1 1.0 0.9289092949999999 0.8220367000000001 0.17796330000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cc3762e-7adf-4911-95b1-c096d8fd51c9", "mp_id": "mp-1518745", "action_prompt": "Insert a Ag atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.33 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrEuFeBiO6\n_chemical_formula_sum \"Sr1 Eu1 Fe1 Bi1 O6\"\n_cell_length_a 5.82557674\n_cell_length_b 5.82557674\n_cell_length_c 5.82557674\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Eu Eu1 1.0 0.75 0.75 0.7499999999999999 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7426553199999999 0.25734468 0.25734468 1.0000\n O O2 1.0 0.2573446800000001 0.7426553199999999 0.74265532 1.0000\n O O3 1.0 0.7426553200000001 0.25734467999999994 0.74265532 1.0000\n O O4 1.0 0.2573446799999998 0.7426553200000001 0.25734468 1.0000\n O O5 1.0 0.7426553199999999 0.7426553200000001 0.25734468 1.0000\n O O6 1.0 0.2573446800000001 0.25734467999999994 0.74265532 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrEuFeBiO6Ag\n_chemical_formula_sum \"Sr1 Eu1 Fe1 Bi1 O6 Ag1\"\n_cell_length_a 5.82557674\n_cell_length_b 5.82557674\n_cell_length_c 5.82557674\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Eu Eu1 1.0 0.75 0.75 0.7499999999999999 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7426553199999999 0.25734468 0.25734468 1.0000\n O O2 1.0 0.2573446800000001 0.7426553199999999 0.74265532 1.0000\n O O3 1.0 0.7426553200000001 0.25734467999999994 0.74265532 1.0000\n O O4 1.0 0.2573446799999998 0.7426553200000001 0.25734468 1.0000\n O O5 1.0 0.7426553199999999 0.7426553200000001 0.25734468 1.0000\n O O6 1.0 0.2573446800000001 0.25734467999999994 0.74265532 1.0000\n Ag Ag1 1.0 0.5184971493999999 0.2540028506 0.25400285059999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a850c44c-371d-4a7f-99d2-4501dec505e3", "mp_id": "mp-1179984", "action_prompt": "Insert a Li atom in the line between atoms at indices 10 and 7, and the inserted atom must be 3.75 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4Br12N8\n_chemical_formula_sum \"Pt4 Br12 N8\"\n_cell_length_a 9.81559763\n_cell_length_b 9.13628541\n_cell_length_c 10.39186268\n_cell_angle_alpha 80.59246681\n_cell_angle_beta 54.876923160000004\n_cell_angle_gamma 67.77205296000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.7313600000000001 0.69817 0.797694 1.0000\n Pt Pt2 1.0 0.4752629999999999 0.452704 0.555759 1.0000\n Pt Pt3 1.0 0.23893299999999992 0.24917 0.254018 1.0000\n Pt Pt4 1.0 0.014788999999999915 0.99716 0.99839 1.0000\n Br Br1 1.0 0.409991 0.113085 0.379009 1.0000\n Br Br2 1.0 0.08314800000000003 0.390683 0.12445800000000001 1.0000\n Br Br3 1.0 0.869509 0.121654 0.852724 1.0000\n Br Br4 1.0 0.13938400000000004 0.868459 0.157723 1.0000\n Br Br5 1.0 0.6779459999999999 0.9560390000000001 0.539116 1.0000\n Br Br6 1.0 0.928615 0.648862 0.879909 1.0000\n Br Br7 1.0 0.6953349999999999 0.37623400000000007 0.615224 1.0000\n Br Br8 1.0 0.42926899999999996 0.712343 0.294225 1.0000\n Br Br9 1.0 0.45888499999999993 0.05095600000000001 0.022839000000000005 1.0000\n Br Br10 1.0 0.06756399999999992 0.480988 0.45472800000000013 1.0000\n Br Br11 1.0 0.793597 0.222699 0.206423 1.0000\n Br Br12 1.0 0.26022999999999985 0.784082 0.7781060000000002 1.0000\n N N1 1.0 0.41246599999999994 0.36652 0.137709 1.0000\n N N2 1.0 0.8667920000000001 0.863777 0.088987 1.0000\n N N3 1.0 0.08665899999999999 0.13943000000000003 0.38390900000000006 1.0000\n N N4 1.0 0.14992200000000006 0.125695 0.864406 1.0000\n N N5 1.0 0.59877 0.586062 0.894953 1.0000\n N N6 1.0 0.5130190000000001 0.598677 0.405145 1.0000\n N N7 1.0 0.7646919999999999 0.846267 0.649168 1.0000\n N N8 1.0 0.3338639999999999 0.350285 0.665381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4Br12N8Li\n_chemical_formula_sum \"Pt4 Br12 N8 Li1\"\n_cell_length_a 9.81559763\n_cell_length_b 9.13628541\n_cell_length_c 10.39186268\n_cell_angle_alpha 80.59246681\n_cell_angle_beta 54.876923160000004\n_cell_angle_gamma 67.77205296000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.7313600000000001 0.69817 0.797694 1.0000\n Pt Pt2 1.0 0.4752629999999999 0.452704 0.555759 1.0000\n Pt Pt3 1.0 0.23893299999999992 0.24917 0.254018 1.0000\n Pt Pt4 1.0 0.014788999999999915 0.99716 0.99839 1.0000\n Br Br1 1.0 0.409991 0.113085 0.379009 1.0000\n Br Br2 1.0 0.08314800000000003 0.390683 0.12445800000000001 1.0000\n Br Br3 1.0 0.869509 0.121654 0.852724 1.0000\n Br Br4 1.0 0.13938400000000004 0.868459 0.157723 1.0000\n Br Br5 1.0 0.6779459999999999 0.9560390000000001 0.539116 1.0000\n Br Br6 1.0 0.928615 0.648862 0.879909 1.0000\n Br Br7 1.0 0.6953349999999999 0.37623400000000007 0.615224 1.0000\n Br Br8 1.0 0.42926899999999996 0.712343 0.294225 1.0000\n Br Br9 1.0 0.45888499999999993 0.05095600000000001 0.022839000000000005 1.0000\n Br Br10 1.0 0.06756399999999992 0.480988 0.45472800000000013 1.0000\n Br Br11 1.0 0.793597 0.222699 0.206423 1.0000\n Br Br12 1.0 0.26022999999999985 0.784082 0.7781060000000002 1.0000\n N N1 1.0 0.41246599999999994 0.36652 0.137709 1.0000\n N N2 1.0 0.8667920000000001 0.863777 0.088987 1.0000\n N N3 1.0 0.08665899999999999 0.13943000000000003 0.38390900000000006 1.0000\n N N4 1.0 0.14992200000000006 0.125695 0.864406 1.0000\n N N5 1.0 0.59877 0.586062 0.894953 1.0000\n N N6 1.0 0.5130190000000001 0.598677 0.405145 1.0000\n N N7 1.0 0.7646919999999999 0.846267 0.649168 1.0000\n N N8 1.0 0.3338639999999999 0.350285 0.665381 1.0000\n Li Li1 1.0 0.4573879720000001 0.5869062999999999 0.419413572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0fd31ffc-1a92-408a-ad66-6a7bb8d4e4f4", "mp_id": "mp-1104537", "action_prompt": "Insert a Cr atom in the line between atoms at indices 6 and 5, and the inserted atom must be 2.49 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural NdAl8Cr4\n_chemical_formula_sum \"Nd1 Al8 Cr4\"\n_cell_length_a 5.060121\n_cell_length_b 6.84892539\n_cell_length_c 6.84892539\n_cell_angle_alpha 82.15673342\n_cell_angle_beta 68.32076968\n_cell_angle_gamma 68.32076968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.9999999999999998 0.340778 0.659222 1.0000\n Al Al2 1.0 0.0 0.659222 0.340778 1.0000\n Al Al3 1.0 0.659222 0.340778 0.340778 1.0000\n Al Al4 1.0 0.34077799999999975 0.659222 0.659222 1.0000\n Al Al5 1.0 0.49999999999999994 0.7738790000000001 0.22612100000000002 1.0000\n Al Al6 1.0 0.5 0.22612100000000002 0.7738790000000001 1.0000\n Al Al7 1.0 0.7261209999999999 0.7738790000000001 0.7738790000000001 1.0000\n Al Al8 1.0 0.273879 0.22612100000000002 0.22612100000000002 1.0000\n Cr Cr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cr Cr4 1.0 0.0 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NdAl8Cr5\n_chemical_formula_sum \"Nd1 Al8 Cr5\"\n_cell_length_a 5.060121\n_cell_length_b 6.84892539\n_cell_length_c 6.84892539\n_cell_angle_alpha 82.15673342\n_cell_angle_beta 68.32076968\n_cell_angle_gamma 68.32076968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.9999999999999998 0.340778 0.659222 1.0000\n Al Al2 1.0 0.0 0.659222 0.340778 1.0000\n Al Al3 1.0 0.659222 0.340778 0.340778 1.0000\n Al Al4 1.0 0.34077799999999975 0.659222 0.659222 1.0000\n Al Al5 1.0 0.49999999999999994 0.7738790000000001 0.22612100000000002 1.0000\n Al Al6 1.0 0.5 0.22612100000000002 0.7738790000000001 1.0000\n Al Al7 1.0 0.7261209999999999 0.7738790000000001 0.7738790000000001 1.0000\n Al Al8 1.0 0.273879 0.22612100000000002 0.22612100000000002 1.0000\n Cr Cr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cr Cr3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cr Cr4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cr Cr5 1.0 0.5 0.50273879 0.49726120999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b147620b-7c79-46e1-862d-e6d43eeaca3f", "mp_id": "mp-1026412", "action_prompt": "Insert a Ni atom in the line between atoms at indices 6 and 1, and the inserted atom must be 4.33 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg14Sn\n_chemical_formula_sum \"Ba1 Mg14 Sn1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg14SnNi\n_chemical_formula_sum \"Ba1 Mg14 Sn1 Ni1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n Ni Ni1 1.0 0.31706813642 0.83358381843 0.2805 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0b6e281-655a-44a7-88f5-43585fd03f09", "mp_id": "mp-545404", "action_prompt": "Insert a No atom in the line between atoms at indices 5 and 3, and the inserted atom must be 3.41 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrGd2Al2O7\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrGd2Al2O7No\n_chemical_formula_sum \"Sr1 Gd2 Al2 O7 No1\"\n_cell_length_a 10.27591848\n_cell_length_b 10.27591848\n_cell_length_c 10.27591848\n_cell_angle_alpha 159.00615157\n_cell_angle_beta 159.00615157\n_cell_angle_gamma 29.86077711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Gd Gd1 1.0 0.6817340000000001 0.681734 0.0 1.0000\n Gd Gd2 1.0 0.3182660000000001 0.318266 0.0 1.0000\n Al Al1 1.0 0.095119 0.095119 0.0 1.0000\n Al Al2 1.0 0.9048810000000003 0.904881 0.0 1.0000\n O O1 1.0 0.3955400000000001 0.89554 0.49999999999999994 1.0000\n O O2 1.0 0.8955400000000001 0.39553999999999995 0.49999999999999994 1.0000\n O O3 1.0 0.6044599999999999 0.10445999999999997 0.49999999999999994 1.0000\n O O4 1.0 0.10445999999999997 0.60446 0.49999999999999994 1.0000\n O O5 1.0 0.7961600000000002 0.7961599999999999 0.0 1.0000\n O O6 1.0 0.20384000000000005 0.20384 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n No No1 1.0 0.23151013400000017 0.45851013399999996 0.22699999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "99d3aa58-6512-4b20-8061-0f11200ddf6b", "mp_id": "mp-1214455", "action_prompt": "Insert a Cu atom in the line between atoms at indices 39 and 33, and the inserted atom must be 1.72 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe8Si8O28\n_chemical_formula_sum \"Ba4 Fe8 Si8 O28\"\n_cell_length_a 14.016061\n_cell_length_b 7.209923\n_cell_length_c 7.607207749999999\n_cell_angle_alpha 61.73702037999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.643286 0.7940290000000001 0.5106319999999999 1.0000\n Ba Ba2 1.0 0.35671400000000003 0.20597100000000002 0.489368 1.0000\n Ba Ba3 1.0 0.143286 0.705971 0.489368 1.0000\n Ba Ba4 1.0 0.856714 0.29402900000000004 0.5106319999999999 1.0000\n Fe Fe1 1.0 0.49834 0.211701 0.037789 1.0000\n Fe Fe2 1.0 0.50166 0.7882989999999999 0.962211 1.0000\n Fe Fe3 1.0 0.9983400000000001 0.28829899999999997 0.962211 1.0000\n Fe Fe4 1.0 0.00166 0.711701 0.037789 1.0000\n Fe Fe5 1.0 0.744035 0.806291 0.002111 1.0000\n Fe Fe6 1.0 0.255965 0.193709 0.997889 1.0000\n Fe Fe7 1.0 0.24403500000000006 0.693709 0.997889 1.0000\n Fe Fe8 1.0 0.755965 0.30629100000000004 0.002111 1.0000\n Si Si1 1.0 0.390723 0.7983160000000001 0.27672899999999995 1.0000\n Si Si2 1.0 0.6092770000000002 0.201684 0.723271 1.0000\n Si Si3 1.0 0.890723 0.701684 0.723271 1.0000\n Si Si4 1.0 0.109277 0.2983160000000001 0.27672899999999995 1.0000\n Si Si5 1.0 0.8833700000000002 0.886498 0.276539 1.0000\n Si Si6 1.0 0.11663 0.11350200000000008 0.7234609999999999 1.0000\n Si Si7 1.0 0.38337 0.613502 0.7234609999999999 1.0000\n Si Si8 1.0 0.61663 0.386498 0.276539 1.0000\n O O1 1.0 0.983592 0.7740320000000003 0.274575 1.0000\n O O2 1.0 0.016408 0.22596800000000003 0.725425 1.0000\n O O3 1.0 0.483592 0.725968 0.725425 1.0000\n O O4 1.0 0.516408 0.27403200000000005 0.274575 1.0000\n O O5 1.0 0.371628 0.6988950000000002 0.12430799999999996 1.0000\n O O6 1.0 0.628372 0.30110499999999996 0.875692 1.0000\n O O7 1.0 0.871628 0.801105 0.875692 1.0000\n O O8 1.0 0.128372 0.198895 0.12430799999999996 1.0000\n O O9 1.0 0.790295 0.748708 0.27302099999999996 1.0000\n O O10 1.0 0.209705 0.251292 0.726979 1.0000\n O O11 1.0 0.290295 0.7512920000000001 0.726979 1.0000\n O O12 1.0 0.709705 0.248708 0.27302099999999996 1.0000\n O O13 1.0 0.499872 0.8921710000000002 0.22740999999999992 1.0000\n O O14 1.0 0.500128 0.10782899999999995 0.77259 1.0000\n O O15 1.0 0.999872 0.6078289999999997 0.77259 1.0000\n O O16 1.0 0.000128 0.392171 0.22740999999999992 1.0000\n O O17 1.0 0.311767 0.974714 0.25738799999999995 1.0000\n O O18 1.0 0.6882330000000001 0.025286000000000128 0.7426119999999997 1.0000\n O O19 1.0 0.811767 0.525286 0.7426119999999997 1.0000\n O O20 1.0 0.188233 0.4747140000000001 0.25738799999999995 1.0000\n O O21 1.0 0.878537 0.9017280000000001 0.4912389999999998 1.0000\n O O22 1.0 0.121463 0.09827200000000003 0.508761 1.0000\n O O23 1.0 0.378537 0.598272 0.508761 1.0000\n O O24 1.0 0.621463 0.4017280000000001 0.4912389999999998 1.0000\n O O25 1.0 0.623611 0.627862 0.091727 1.0000\n O O26 1.0 0.376389 0.3721380000000002 0.9082729999999998 1.0000\n O O27 1.0 0.12361100000000003 0.8721380000000002 0.9082729999999998 1.0000\n O O28 1.0 0.8763890000000001 0.12786199999999995 0.091727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe8Si8O28Cu\n_chemical_formula_sum \"Ba4 Fe8 Si8 O28 Cu1\"\n_cell_length_a 14.016061\n_cell_length_b 7.209923\n_cell_length_c 7.607207749999999\n_cell_angle_alpha 61.73702037999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.643286 0.7940290000000001 0.5106319999999999 1.0000\n Ba Ba2 1.0 0.35671400000000003 0.20597100000000002 0.489368 1.0000\n Ba Ba3 1.0 0.143286 0.705971 0.489368 1.0000\n Ba Ba4 1.0 0.856714 0.29402900000000004 0.5106319999999999 1.0000\n Fe Fe1 1.0 0.49834 0.211701 0.037789 1.0000\n Fe Fe2 1.0 0.50166 0.7882989999999999 0.962211 1.0000\n Fe Fe3 1.0 0.9983400000000001 0.28829899999999997 0.962211 1.0000\n Fe Fe4 1.0 0.00166 0.711701 0.037789 1.0000\n Fe Fe5 1.0 0.744035 0.806291 0.002111 1.0000\n Fe Fe6 1.0 0.255965 0.193709 0.997889 1.0000\n Fe Fe7 1.0 0.24403500000000006 0.693709 0.997889 1.0000\n Fe Fe8 1.0 0.755965 0.30629100000000004 0.002111 1.0000\n Si Si1 1.0 0.390723 0.7983160000000001 0.27672899999999995 1.0000\n Si Si2 1.0 0.6092770000000002 0.201684 0.723271 1.0000\n Si Si3 1.0 0.890723 0.701684 0.723271 1.0000\n Si Si4 1.0 0.109277 0.2983160000000001 0.27672899999999995 1.0000\n Si Si5 1.0 0.8833700000000002 0.886498 0.276539 1.0000\n Si Si6 1.0 0.11663 0.11350200000000008 0.7234609999999999 1.0000\n Si Si7 1.0 0.38337 0.613502 0.7234609999999999 1.0000\n Si Si8 1.0 0.61663 0.386498 0.276539 1.0000\n O O1 1.0 0.983592 0.7740320000000003 0.274575 1.0000\n O O2 1.0 0.016408 0.22596800000000003 0.725425 1.0000\n O O3 1.0 0.483592 0.725968 0.725425 1.0000\n O O4 1.0 0.516408 0.27403200000000005 0.274575 1.0000\n O O5 1.0 0.371628 0.6988950000000002 0.12430799999999996 1.0000\n O O6 1.0 0.628372 0.30110499999999996 0.875692 1.0000\n O O7 1.0 0.871628 0.801105 0.875692 1.0000\n O O8 1.0 0.128372 0.198895 0.12430799999999996 1.0000\n O O9 1.0 0.790295 0.748708 0.27302099999999996 1.0000\n O O10 1.0 0.209705 0.251292 0.726979 1.0000\n O O11 1.0 0.290295 0.7512920000000001 0.726979 1.0000\n O O12 1.0 0.709705 0.248708 0.27302099999999996 1.0000\n O O13 1.0 0.499872 0.8921710000000002 0.22740999999999992 1.0000\n O O14 1.0 0.500128 0.10782899999999995 0.77259 1.0000\n O O15 1.0 0.999872 0.6078289999999997 0.77259 1.0000\n O O16 1.0 0.000128 0.392171 0.22740999999999992 1.0000\n O O17 1.0 0.311767 0.974714 0.25738799999999995 1.0000\n O O18 1.0 0.6882330000000001 0.025286000000000128 0.7426119999999997 1.0000\n O O19 1.0 0.811767 0.525286 0.7426119999999997 1.0000\n O O20 1.0 0.188233 0.4747140000000001 0.25738799999999995 1.0000\n O O21 1.0 0.878537 0.9017280000000001 0.4912389999999998 1.0000\n O O22 1.0 0.121463 0.09827200000000003 0.508761 1.0000\n O O23 1.0 0.378537 0.598272 0.508761 1.0000\n O O24 1.0 0.621463 0.4017280000000001 0.4912389999999998 1.0000\n O O25 1.0 0.623611 0.627862 0.091727 1.0000\n O O26 1.0 0.376389 0.3721380000000002 0.9082729999999998 1.0000\n O O27 1.0 0.12361100000000003 0.8721380000000002 0.9082729999999998 1.0000\n O O28 1.0 0.8763890000000001 0.12786199999999995 0.091727 1.0000\n Cu Cu1 1.0 0.28367287 0.36244719000000003 0.415039812 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "383f6890-b752-483c-a10f-2a95c5b7c3a9", "mp_id": "mp-1043054", "action_prompt": "Insert a Db atom in the line between atoms at indices 6 and 11, and the inserted atom must be 0.95 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Zn4Ni4P8O36\n_chemical_formula_sum \"Ti4 Zn4 Ni4 P8 O36\"\n_cell_length_a 6.272034\n_cell_length_b 7.343253\n_cell_length_c 14.359966\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000000000001 0.347622 0.885123 1.0000\n Ti Ti2 1.0 0.25 0.652378 0.114877 1.0000\n Ti Ti3 1.0 0.25 0.8476219999999998 0.6148770000000001 1.0000\n Ti Ti4 1.0 0.7500000000000001 0.152378 0.385123 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.8840059999999997 0.7832970000000004 1.0000\n Zn Zn2 1.0 0.7500000000000001 0.615994 0.2832970000000001 1.0000\n Zn Zn3 1.0 0.25 0.11599399999999996 0.216703 1.0000\n Zn Zn4 1.0 0.25 0.384006 0.716703 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.356243 0.930438 1.0000\n P P2 1.0 0.7500000000000001 0.643757 0.069562 1.0000\n P P3 1.0 0.7500000000000001 0.856243 0.5695620000000001 1.0000\n P P4 1.0 0.25 0.143757 0.430438 1.0000\n P P5 1.0 0.7500000000000001 0.39003299999999985 0.698528 1.0000\n P P6 1.0 0.25 0.6099669999999998 0.301472 1.0000\n P P7 1.0 0.25 0.8900329999999996 0.801472 1.0000\n P P8 1.0 0.7500000000000001 0.10996699999999995 0.198528 1.0000\n O O1 1.0 0.038099 0.610767 0.359548 1.0000\n O O2 1.0 0.538099 0.389233 0.640452 1.0000\n O O3 1.0 0.9619010000000002 0.11076699999999999 0.140452 1.0000\n O O4 1.0 0.461901 0.8892329999999998 0.8595480000000001 1.0000\n O O5 1.0 0.9619010000000002 0.389233 0.640452 1.0000\n O O6 1.0 0.461901 0.610767 0.359548 1.0000\n O O7 1.0 0.038099 0.8892329999999998 0.8595480000000001 1.0000\n O O8 1.0 0.538099 0.11076699999999999 0.140452 1.0000\n O O9 1.0 0.25 0.332976 0.475419 1.0000\n O O10 1.0 0.7500000000000001 0.667024 0.524581 1.0000\n O O11 1.0 0.7500000000000001 0.832976 0.024581 1.0000\n O O12 1.0 0.25 0.167024 0.975419 1.0000\n O O13 1.0 0.7500000000000001 0.143552 0.947503 1.0000\n O O14 1.0 0.25 0.856448 0.05249700000000001 1.0000\n O O15 1.0 0.25 0.643552 0.552497 1.0000\n O O16 1.0 0.7500000000000001 0.356448 0.447503 1.0000\n O O17 1.0 0.7500000000000001 0.21370099999999997 0.761552 1.0000\n O O18 1.0 0.25 0.7862989999999997 0.238448 1.0000\n O O19 1.0 0.25 0.713701 0.738448 1.0000\n O O20 1.0 0.7500000000000001 0.286299 0.261552 1.0000\n O O21 1.0 0.440256 0.12107799999999996 0.362608 1.0000\n O O22 1.0 0.940256 0.8789219999999996 0.637392 1.0000\n O O23 1.0 0.559744 0.6210779999999997 0.137392 1.0000\n O O24 1.0 0.059744 0.3789219999999999 0.862608 1.0000\n O O25 1.0 0.559744 0.8789219999999996 0.637392 1.0000\n O O26 1.0 0.059744 0.12107799999999996 0.362608 1.0000\n O O27 1.0 0.440256 0.3789219999999999 0.862608 1.0000\n O O28 1.0 0.940256 0.6210779999999997 0.137392 1.0000\n O O29 1.0 0.7500000000000001 0.949924 0.269614 1.0000\n O O30 1.0 0.25 0.050076 0.730386 1.0000\n O O31 1.0 0.25 0.44992399999999994 0.230386 1.0000\n O O32 1.0 0.7500000000000001 0.550076 0.7696140000000002 1.0000\n O O33 1.0 0.7500000000000001 0.99969 0.49309000000000003 1.0000\n O O34 1.0 0.25 0.00030999999999999995 0.50691 1.0000\n O O35 1.0 0.25 0.49969 0.00691 1.0000\n O O36 1.0 0.7500000000000001 0.50031 0.9930900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Zn4Ni4P8O36Db\n_chemical_formula_sum \"Ti4 Zn4 Ni4 P8 O36 Db1\"\n_cell_length_a 6.272034\n_cell_length_b 7.343253\n_cell_length_c 14.359966\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000000000001 0.347622 0.885123 1.0000\n Ti Ti2 1.0 0.25 0.652378 0.114877 1.0000\n Ti Ti3 1.0 0.25 0.8476219999999998 0.6148770000000001 1.0000\n Ti Ti4 1.0 0.7500000000000001 0.152378 0.385123 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.8840059999999997 0.7832970000000004 1.0000\n Zn Zn2 1.0 0.7500000000000001 0.615994 0.2832970000000001 1.0000\n Zn Zn3 1.0 0.25 0.11599399999999996 0.216703 1.0000\n Zn Zn4 1.0 0.25 0.384006 0.716703 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.356243 0.930438 1.0000\n P P2 1.0 0.7500000000000001 0.643757 0.069562 1.0000\n P P3 1.0 0.7500000000000001 0.856243 0.5695620000000001 1.0000\n P P4 1.0 0.25 0.143757 0.430438 1.0000\n P P5 1.0 0.7500000000000001 0.39003299999999985 0.698528 1.0000\n P P6 1.0 0.25 0.6099669999999998 0.301472 1.0000\n P P7 1.0 0.25 0.8900329999999996 0.801472 1.0000\n P P8 1.0 0.7500000000000001 0.10996699999999995 0.198528 1.0000\n O O1 1.0 0.038099 0.610767 0.359548 1.0000\n O O2 1.0 0.538099 0.389233 0.640452 1.0000\n O O3 1.0 0.9619010000000002 0.11076699999999999 0.140452 1.0000\n O O4 1.0 0.461901 0.8892329999999998 0.8595480000000001 1.0000\n O O5 1.0 0.9619010000000002 0.389233 0.640452 1.0000\n O O6 1.0 0.461901 0.610767 0.359548 1.0000\n O O7 1.0 0.038099 0.8892329999999998 0.8595480000000001 1.0000\n O O8 1.0 0.538099 0.11076699999999999 0.140452 1.0000\n O O9 1.0 0.25 0.332976 0.475419 1.0000\n O O10 1.0 0.7500000000000001 0.667024 0.524581 1.0000\n O O11 1.0 0.7500000000000001 0.832976 0.024581 1.0000\n O O12 1.0 0.25 0.167024 0.975419 1.0000\n O O13 1.0 0.7500000000000001 0.143552 0.947503 1.0000\n O O14 1.0 0.25 0.856448 0.05249700000000001 1.0000\n O O15 1.0 0.25 0.643552 0.552497 1.0000\n O O16 1.0 0.7500000000000001 0.356448 0.447503 1.0000\n O O17 1.0 0.7500000000000001 0.21370099999999997 0.761552 1.0000\n O O18 1.0 0.25 0.7862989999999997 0.238448 1.0000\n O O19 1.0 0.25 0.713701 0.738448 1.0000\n O O20 1.0 0.7500000000000001 0.286299 0.261552 1.0000\n O O21 1.0 0.440256 0.12107799999999996 0.362608 1.0000\n O O22 1.0 0.940256 0.8789219999999996 0.637392 1.0000\n O O23 1.0 0.559744 0.6210779999999997 0.137392 1.0000\n O O24 1.0 0.059744 0.3789219999999999 0.862608 1.0000\n O O25 1.0 0.559744 0.8789219999999996 0.637392 1.0000\n O O26 1.0 0.059744 0.12107799999999996 0.362608 1.0000\n O O27 1.0 0.440256 0.3789219999999999 0.862608 1.0000\n O O28 1.0 0.940256 0.6210779999999997 0.137392 1.0000\n O O29 1.0 0.7500000000000001 0.949924 0.269614 1.0000\n O O30 1.0 0.25 0.050076 0.730386 1.0000\n O O31 1.0 0.25 0.44992399999999994 0.230386 1.0000\n O O32 1.0 0.7500000000000001 0.550076 0.7696140000000002 1.0000\n O O33 1.0 0.7500000000000001 0.99969 0.49309000000000003 1.0000\n O O34 1.0 0.25 0.00030999999999999995 0.50691 1.0000\n O O35 1.0 0.25 0.49969 0.00691 1.0000\n O O36 1.0 0.7500000000000001 0.50031 0.9930900000000004 1.0000\n Db Db1 1.0 0.18375 0.08525558999999998 0.159276705 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25acadef-603a-452e-b5bd-42c0b5a4eb56", "mp_id": "mp-1223532", "action_prompt": "Insert a Li atom in the line between atoms at indices 6 and 5, and the inserted atom must be 2.25 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2La2C2O8\n_chemical_formula_sum \"K2 La2 C2 O8\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2La2C2O8Li\n_chemical_formula_sum \"K2 La2 C2 O8 Li1\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n Li Li1 1.0 0.22649999999999992 0.22649999999999995 0.538348017 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ddbcfc2-0cf9-436f-98da-6775cb338b17", "mp_id": "mp-759887", "action_prompt": "Insert a Bk atom in the line between atoms at indices 57 and 19, and the inserted atom must be 5.38 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr18Ni14O42\n_chemical_formula_sum \"Sr18 Ni14 O42\"\n_cell_length_a 13.23519218\n_cell_length_b 13.235192179999999\n_cell_length_c 13.235192049999998\n_cell_angle_alpha 42.20770340999998\n_cell_angle_beta 42.207703409999986\n_cell_angle_gamma 42.20770331999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7171329999999999 0.005186999999999992 0.364094 1.0000\n Sr Sr2 1.0 0.9187659999999997 0.2499999999999999 0.581234 1.0000\n Sr Sr3 1.0 0.7828670000000001 0.13590600000000005 0.49481299999999984 1.0000\n Sr Sr4 1.0 0.864094 0.5051869999999999 0.217133 1.0000\n Sr Sr5 1.0 0.9948129999999998 0.635906 0.282867 1.0000\n Sr Sr6 1.0 0.4187649999999999 0.08123400000000003 0.75 1.0000\n Sr Sr7 1.0 0.635906 0.28286699999999987 0.9948130000000001 1.0000\n Sr Sr8 1.0 0.7500000000000001 0.418765 0.081234 1.0000\n Sr Sr9 1.0 0.5051870000000002 0.21713300000000005 0.8640939999999997 1.0000\n Sr Sr10 1.0 0.49481300000000006 0.782867 0.135906 1.0000\n Sr Sr11 1.0 0.2500000000000001 0.5812340000000001 0.9187659999999996 1.0000\n Sr Sr12 1.0 0.3640939999999999 0.717133 0.005187 1.0000\n Sr Sr13 1.0 0.581234 0.918766 0.25 1.0000\n Sr Sr14 1.0 0.13590599999999986 0.49481299999999995 0.782867 1.0000\n Sr Sr15 1.0 0.005186999999999947 0.364094 0.717133 1.0000\n Sr Sr16 1.0 0.21713300000000024 0.8640939999999996 0.505187 1.0000\n Sr Sr17 1.0 0.0812339999999998 0.75 0.418766 1.0000\n Sr Sr18 1.0 0.2828670000000001 0.994813 0.635906 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.06843800000000001 0.068438 0.068438 1.0000\n Ni Ni3 1.0 0.21536900000000003 0.21536899999999998 0.215369 1.0000\n Ni Ni4 1.0 0.284631 0.2846310000000001 0.284631 1.0000\n Ni Ni5 1.0 0.14300799999999997 0.14300799999999997 0.143008 1.0000\n Ni Ni6 1.0 0.3569919999999998 0.35699200000000003 0.356992 1.0000\n Ni Ni7 1.0 0.431562 0.43156199999999995 0.431562 1.0000\n Ni Ni8 1.0 0.568438 0.568438 0.568438 1.0000\n Ni Ni9 1.0 0.643008 0.643008 0.643008 1.0000\n Ni Ni10 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999999 1.0000\n Ni Ni11 1.0 0.7846310000000001 0.7846309999999999 0.784631 1.0000\n Ni Ni12 1.0 0.8569920000000003 0.8569919999999999 0.856992 1.0000\n Ni Ni13 1.0 0.9315619999999997 0.931562 0.931562 1.0000\n Ni Ni14 1.0 0.7153689999999998 0.715369 0.715369 1.0000\n O O1 1.0 0.4707590000000001 0.15350199999999992 0.322232 1.0000\n O O2 1.0 0.346498 0.029240999999999996 0.177768 1.0000\n O O3 1.0 0.2500000000000001 0.09997100000000005 0.40002899999999986 1.0000\n O O4 1.0 0.4000290000000002 0.2499999999999999 0.099971 1.0000\n O O5 1.0 0.3222319999999998 0.4707589999999999 0.153502 1.0000\n O O6 1.0 0.029241000000000014 0.17776799999999998 0.346498 1.0000\n O O7 1.0 0.94696 0.09047499999999999 0.256484 1.0000\n O O8 1.0 0.956366 0.12670799999999993 0.819836 1.0000\n O O9 1.0 0.17776800000000004 0.346498 0.029241 1.0000\n O O10 1.0 0.15350199999999997 0.32223199999999996 0.470759 1.0000\n O O11 1.0 0.7435159999999997 0.05304000000000001 0.909525 1.0000\n O O12 1.0 0.8732919999999997 0.18016399999999996 0.043634 1.0000\n O O13 1.0 0.099971 0.400029 0.25 1.0000\n O O14 1.0 0.6801640000000001 0.37329199999999996 0.543634 1.0000\n O O15 1.0 0.5530399999999999 0.24351600000000004 0.409525 1.0000\n O O16 1.0 0.6267079999999997 0.45636600000000005 0.319836 1.0000\n O O17 1.0 0.7564839999999992 0.590475 0.44696 1.0000\n O O18 1.0 0.9095250000000001 0.743516 0.05304 1.0000\n O O19 1.0 0.5904749999999995 0.4469600000000001 0.756484 1.0000\n O O20 1.0 0.180164 0.043634000000000006 0.873292 1.0000\n O O21 1.0 0.45636600000000016 0.3198359999999998 0.626708 1.0000\n O O22 1.0 0.5436340000000002 0.6801639999999998 0.373292 1.0000\n O O23 1.0 0.8198359999999998 0.956366 0.1267079999999999 1.0000\n O O24 1.0 0.4095250000000001 0.55304 0.243516 1.0000\n O O25 1.0 0.09047500000000004 0.25648399999999993 0.94696 1.0000\n O O26 1.0 0.24351600000000004 0.40952500000000003 0.55304 1.0000\n O O27 1.0 0.3732920000000003 0.5436339999999997 0.6801639999999997 1.0000\n O O28 1.0 0.4469600000000001 0.7564839999999999 0.590475 1.0000\n O O29 1.0 0.3198360000000001 0.6267079999999999 0.456366 1.0000\n O O30 1.0 0.900029 0.599971 0.75 1.0000\n O O31 1.0 0.12670800000000007 0.8198359999999999 0.956366 1.0000\n O O32 1.0 0.25648400000000005 0.9469599999999999 0.090475 1.0000\n O O33 1.0 0.8222320000000001 0.653502 0.970759 1.0000\n O O34 1.0 0.8464980000000002 0.677768 0.5292409999999997 1.0000\n O O35 1.0 0.04363399999999995 0.8732920000000001 0.180164 1.0000\n O O36 1.0 0.053040000000000115 0.9095249999999999 0.743516 1.0000\n O O37 1.0 0.9707590000000005 0.8222319999999994 0.653502 1.0000\n O O38 1.0 0.6777680000000003 0.5292409999999999 0.846498 1.0000\n O O39 1.0 0.75 0.9000289999999999 0.599971 1.0000\n O O40 1.0 0.599971 0.75 0.900029 1.0000\n O O41 1.0 0.5292409999999999 0.8464980000000001 0.677768 1.0000\n O O42 1.0 0.653502 0.970759 0.822232 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr18Ni14O42Bk\n_chemical_formula_sum \"Sr18 Ni14 O42 Bk1\"\n_cell_length_a 13.23519218\n_cell_length_b 13.235192179999999\n_cell_length_c 13.235192049999998\n_cell_angle_alpha 42.20770340999998\n_cell_angle_beta 42.207703409999986\n_cell_angle_gamma 42.20770331999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7171329999999999 0.005186999999999992 0.364094 1.0000\n Sr Sr2 1.0 0.9187659999999997 0.2499999999999999 0.581234 1.0000\n Sr Sr3 1.0 0.7828670000000001 0.13590600000000005 0.49481299999999984 1.0000\n Sr Sr4 1.0 0.864094 0.5051869999999999 0.217133 1.0000\n Sr Sr5 1.0 0.9948129999999998 0.635906 0.282867 1.0000\n Sr Sr6 1.0 0.4187649999999999 0.08123400000000003 0.75 1.0000\n Sr Sr7 1.0 0.635906 0.28286699999999987 0.9948130000000001 1.0000\n Sr Sr8 1.0 0.7500000000000001 0.418765 0.081234 1.0000\n Sr Sr9 1.0 0.5051870000000002 0.21713300000000005 0.8640939999999997 1.0000\n Sr Sr10 1.0 0.49481300000000006 0.782867 0.135906 1.0000\n Sr Sr11 1.0 0.2500000000000001 0.5812340000000001 0.9187659999999996 1.0000\n Sr Sr12 1.0 0.3640939999999999 0.717133 0.005187 1.0000\n Sr Sr13 1.0 0.581234 0.918766 0.25 1.0000\n Sr Sr14 1.0 0.13590599999999986 0.49481299999999995 0.782867 1.0000\n Sr Sr15 1.0 0.005186999999999947 0.364094 0.717133 1.0000\n Sr Sr16 1.0 0.21713300000000024 0.8640939999999996 0.505187 1.0000\n Sr Sr17 1.0 0.0812339999999998 0.75 0.418766 1.0000\n Sr Sr18 1.0 0.2828670000000001 0.994813 0.635906 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.06843800000000001 0.068438 0.068438 1.0000\n Ni Ni3 1.0 0.21536900000000003 0.21536899999999998 0.215369 1.0000\n Ni Ni4 1.0 0.284631 0.2846310000000001 0.284631 1.0000\n Ni Ni5 1.0 0.14300799999999997 0.14300799999999997 0.143008 1.0000\n Ni Ni6 1.0 0.3569919999999998 0.35699200000000003 0.356992 1.0000\n Ni Ni7 1.0 0.431562 0.43156199999999995 0.431562 1.0000\n Ni Ni8 1.0 0.568438 0.568438 0.568438 1.0000\n Ni Ni9 1.0 0.643008 0.643008 0.643008 1.0000\n Ni Ni10 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999999 1.0000\n Ni Ni11 1.0 0.7846310000000001 0.7846309999999999 0.784631 1.0000\n Ni Ni12 1.0 0.8569920000000003 0.8569919999999999 0.856992 1.0000\n Ni Ni13 1.0 0.9315619999999997 0.931562 0.931562 1.0000\n Ni Ni14 1.0 0.7153689999999998 0.715369 0.715369 1.0000\n O O1 1.0 0.4707590000000001 0.15350199999999992 0.322232 1.0000\n O O2 1.0 0.346498 0.029240999999999996 0.177768 1.0000\n O O3 1.0 0.2500000000000001 0.09997100000000005 0.40002899999999986 1.0000\n O O4 1.0 0.4000290000000002 0.2499999999999999 0.099971 1.0000\n O O5 1.0 0.3222319999999998 0.4707589999999999 0.153502 1.0000\n O O6 1.0 0.029241000000000014 0.17776799999999998 0.346498 1.0000\n O O7 1.0 0.94696 0.09047499999999999 0.256484 1.0000\n O O8 1.0 0.956366 0.12670799999999993 0.819836 1.0000\n O O9 1.0 0.17776800000000004 0.346498 0.029241 1.0000\n O O10 1.0 0.15350199999999997 0.32223199999999996 0.470759 1.0000\n O O11 1.0 0.7435159999999997 0.05304000000000001 0.909525 1.0000\n O O12 1.0 0.8732919999999997 0.18016399999999996 0.043634 1.0000\n O O13 1.0 0.099971 0.400029 0.25 1.0000\n O O14 1.0 0.6801640000000001 0.37329199999999996 0.543634 1.0000\n O O15 1.0 0.5530399999999999 0.24351600000000004 0.409525 1.0000\n O O16 1.0 0.6267079999999997 0.45636600000000005 0.319836 1.0000\n O O17 1.0 0.7564839999999992 0.590475 0.44696 1.0000\n O O18 1.0 0.9095250000000001 0.743516 0.05304 1.0000\n O O19 1.0 0.5904749999999995 0.4469600000000001 0.756484 1.0000\n O O20 1.0 0.180164 0.043634000000000006 0.873292 1.0000\n O O21 1.0 0.45636600000000016 0.3198359999999998 0.626708 1.0000\n O O22 1.0 0.5436340000000002 0.6801639999999998 0.373292 1.0000\n O O23 1.0 0.8198359999999998 0.956366 0.1267079999999999 1.0000\n O O24 1.0 0.4095250000000001 0.55304 0.243516 1.0000\n O O25 1.0 0.09047500000000004 0.25648399999999993 0.94696 1.0000\n O O26 1.0 0.24351600000000004 0.40952500000000003 0.55304 1.0000\n O O27 1.0 0.3732920000000003 0.5436339999999997 0.6801639999999997 1.0000\n O O28 1.0 0.4469600000000001 0.7564839999999999 0.590475 1.0000\n O O29 1.0 0.3198360000000001 0.6267079999999999 0.456366 1.0000\n O O30 1.0 0.900029 0.599971 0.75 1.0000\n O O31 1.0 0.12670800000000007 0.8198359999999999 0.956366 1.0000\n O O32 1.0 0.25648400000000005 0.9469599999999999 0.090475 1.0000\n O O33 1.0 0.8222320000000001 0.653502 0.970759 1.0000\n O O34 1.0 0.8464980000000002 0.677768 0.5292409999999997 1.0000\n O O35 1.0 0.04363399999999995 0.8732920000000001 0.180164 1.0000\n O O36 1.0 0.053040000000000115 0.9095249999999999 0.743516 1.0000\n O O37 1.0 0.9707590000000005 0.8222319999999994 0.653502 1.0000\n O O38 1.0 0.6777680000000003 0.5292409999999999 0.846498 1.0000\n O O39 1.0 0.75 0.9000289999999999 0.599971 1.0000\n O O40 1.0 0.599971 0.75 0.900029 1.0000\n O O41 1.0 0.5292409999999999 0.8464980000000001 0.677768 1.0000\n O O42 1.0 0.653502 0.970759 0.822232 1.0000\n Bk Bk1 1.0 0.16595644599999998 0.258423459 0.338361314 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48d53e17-ff9a-4890-a73a-2856c2a6c882", "mp_id": "mp-626121", "action_prompt": "Insert a Br atom in the line between atoms at indices 8 and 11, and the inserted atom must be 2.46 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural V3H5O8\n_chemical_formula_sum \"V3 H5 O8\"\n_cell_length_a 10.1393081\n_cell_length_b 10.15314353\n_cell_length_c 4.9295866\n_cell_angle_alpha 77.34854725\n_cell_angle_beta 102.7674122\n_cell_angle_gamma 162.59563102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.04997100000000001 0.030606 0.520755 1.0000\n V V2 1.0 0.8191060000000001 0.190509 0.645706 1.0000\n V V3 1.0 0.1820360000000001 0.8224240000000002 0.358966 1.0000\n H H1 1.0 0.49814700000000006 0.510151 0.070679 1.0000\n H H2 1.0 0.5483720000000001 0.7296520000000001 0.543927 1.0000\n H H3 1.0 0.3138350000000002 0.6904040000000002 0.079679 1.0000\n H H4 1.0 0.611442 0.38833 0.969625 1.0000\n H H5 1.0 0.6982480000000001 0.31148100000000006 0.818483 1.0000\n O O1 1.0 0.5088690000000001 0.4473820000000001 0.764151 1.0000\n O O2 1.0 0.494563 0.533786 0.251778 1.0000\n O O3 1.0 0.8675440000000001 0.043358 0.576444 1.0000\n O O4 1.0 0.10474100000000003 0.9093460000000001 0.42727699999999996 1.0000\n O O5 1.0 0.337537 0.6741560000000001 0.909593 1.0000\n O O6 1.0 0.661899 0.340911 0.07757100000000001 1.0000\n O O7 1.0 0.716744 0.295627 0.638953 1.0000\n O O8 1.0 0.275795 0.724131 0.361207 1.0000\n", "output": "data_image0\n_chemical_formula_structural V3H5O8Br\n_chemical_formula_sum \"V3 H5 O8 Br1\"\n_cell_length_a 10.1393081\n_cell_length_b 10.15314353\n_cell_length_c 4.9295866\n_cell_angle_alpha 77.34854725\n_cell_angle_beta 102.7674122\n_cell_angle_gamma 162.59563102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.04997100000000001 0.030606 0.520755 1.0000\n V V2 1.0 0.8191060000000001 0.190509 0.645706 1.0000\n V V3 1.0 0.1820360000000001 0.8224240000000002 0.358966 1.0000\n H H1 1.0 0.49814700000000006 0.510151 0.070679 1.0000\n H H2 1.0 0.5483720000000001 0.7296520000000001 0.543927 1.0000\n H H3 1.0 0.3138350000000002 0.6904040000000002 0.079679 1.0000\n H H4 1.0 0.611442 0.38833 0.969625 1.0000\n H H5 1.0 0.6982480000000001 0.31148100000000006 0.818483 1.0000\n O O1 1.0 0.5088690000000001 0.4473820000000001 0.764151 1.0000\n O O2 1.0 0.494563 0.533786 0.251778 1.0000\n O O3 1.0 0.8675440000000001 0.043358 0.576444 1.0000\n O O4 1.0 0.10474100000000003 0.9093460000000001 0.42727699999999996 1.0000\n O O5 1.0 0.337537 0.6741560000000001 0.909593 1.0000\n O O6 1.0 0.661899 0.340911 0.07757100000000001 1.0000\n O O7 1.0 0.716744 0.295627 0.638953 1.0000\n O O8 1.0 0.275795 0.724131 0.361207 1.0000\n Br Br1 1.0 0.3916718800000001 0.5813515600000001 0.66645754 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80d08809-8cdd-428b-b0ab-0eb4beefec30", "mp_id": "mp-765641", "action_prompt": "Insert a Be atom in the line between atoms at indices 42 and 36, and the inserted atom must be 0.95 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8P8O32\n_chemical_formula_sum \"Li8 Fe8 P8 O32\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8P8O32Be\n_chemical_formula_sum \"Li8 Fe8 P8 O32 Be1\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n Be Be1 1.0 0.15313599999999997 0.5445874039999998 0.7589650760000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3aa8696-5b63-48c0-b8d6-ff17a0d26f8c", "mp_id": "mp-7062", "action_prompt": "Insert a Lv atom in the line between atoms at indices 2 and 16, and the inserted atom must be 1.30 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg3Al9FeSi5\n_chemical_formula_sum \"Mg3 Al9 Fe1 Si5\"\n_cell_length_a 6.63447981\n_cell_length_b 6.634479809999999\n_cell_length_c 7.86912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999808999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.418276 0.0 0.5 1.0000\n Mg Mg2 1.0 6.693655306339121e-17 0.41827599999999987 0.5 1.0000\n Mg Mg3 1.0 0.581724 0.581724 0.5 1.0000\n Al Al1 1.0 0.6238370000000002 0.6238369999999999 0.0 1.0000\n Al Al2 1.0 0.0 0.376163 0.0 1.0000\n Al Al3 1.0 0.7506690000000001 0.0 0.7769550000000003 1.0000\n Al Al4 1.0 0.3761630000000001 0.0 0.0 1.0000\n Al Al5 1.0 0.0 0.750669 0.7769550000000003 1.0000\n Al Al6 1.0 0.7506690000000001 0.0 0.223045 1.0000\n Al Al7 1.0 0.0 0.750669 0.223045 1.0000\n Al Al8 1.0 0.249331 0.24933099999999997 0.7769550000000003 1.0000\n Al Al9 1.0 0.249331 0.24933099999999997 0.223045 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.6666670000000002 0.33333299999999993 0.23790100000000008 1.0000\n Si Si2 1.0 0.6666670000000002 0.33333299999999993 0.7620990000000003 1.0000\n Si Si3 1.0 0.0 0.0 0.5 1.0000\n Si Si4 1.0 0.33333300000000005 0.6666669999999999 0.7620990000000003 1.0000\n Si Si5 1.0 0.33333300000000005 0.6666669999999999 0.23790100000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg3Al9FeSi5Lv\n_chemical_formula_sum \"Mg3 Al9 Fe1 Si5 Lv1\"\n_cell_length_a 6.63447981\n_cell_length_b 6.634479809999999\n_cell_length_c 7.86912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999808999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.418276 0.0 0.5 1.0000\n Mg Mg2 1.0 6.693655306339121e-17 0.41827599999999987 0.5 1.0000\n Mg Mg3 1.0 0.581724 0.581724 0.5 1.0000\n Al Al1 1.0 0.6238370000000002 0.6238369999999999 0.0 1.0000\n Al Al2 1.0 0.0 0.376163 0.0 1.0000\n Al Al3 1.0 0.7506690000000001 0.0 0.7769550000000003 1.0000\n Al Al4 1.0 0.3761630000000001 0.0 0.0 1.0000\n Al Al5 1.0 0.0 0.750669 0.7769550000000003 1.0000\n Al Al6 1.0 0.7506690000000001 0.0 0.223045 1.0000\n Al Al7 1.0 0.0 0.750669 0.223045 1.0000\n Al Al8 1.0 0.249331 0.24933099999999997 0.7769550000000003 1.0000\n Al Al9 1.0 0.249331 0.24933099999999997 0.223045 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.6666670000000002 0.33333299999999993 0.23790100000000008 1.0000\n Si Si2 1.0 0.6666670000000002 0.33333299999999993 0.7620990000000003 1.0000\n Si Si3 1.0 0.0 0.0 0.5 1.0000\n Si Si4 1.0 0.33333300000000005 0.6666669999999999 0.7620990000000003 1.0000\n Si Si5 1.0 0.33333300000000005 0.6666669999999999 0.23790100000000008 1.0000\n Lv Lv1 1.0 0.468706095 0.6203730649999999 0.6192550450000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e32f806c-45fa-41cf-b16f-15558ce16eb4", "mp_id": "mp-1221030", "action_prompt": "Insert a Al atom in the line between atoms at indices 19 and 25, and the inserted atom must be 8.46 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni32Sn24\n_chemical_formula_sum \"Ni32 Sn24\"\n_cell_length_a 5.213783\n_cell_length_b 7.066098\n_cell_length_c 24.57819798\n_cell_angle_alpha 89.90060383000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.247381 0.7423959999999997 0.20831599999999997 1.0000\n Ni Ni2 1.0 0.24511500000000003 0.73875 0.541344 1.0000\n Ni Ni3 1.0 0.24545300000000003 0.7397189999999997 0.874872 1.0000\n Ni Ni4 1.0 0.751565 0.242552 0.29194 1.0000\n Ni Ni5 1.0 0.752128 0.23357899999999995 0.625243 1.0000\n Ni Ni6 1.0 0.752572 0.23302499999999998 0.959135 1.0000\n Ni Ni7 1.0 0.745745 0.261049 0.126597 1.0000\n Ni Ni8 1.0 0.744379 0.260824 0.456227 1.0000\n Ni Ni9 1.0 0.743261 0.264732 0.791438 1.0000\n Ni Ni10 1.0 0.251984 0.7583529999999998 0.041591 1.0000\n Ni Ni11 1.0 0.25304 0.759389 0.375143 1.0000\n Ni Ni12 1.0 0.252536 0.759582 0.708241 1.0000\n Ni Ni13 1.0 0.254255 0.261049 0.126597 1.0000\n Ni Ni14 1.0 0.255621 0.260824 0.456227 1.0000\n Ni Ni15 1.0 0.256739 0.264732 0.791438 1.0000\n Ni Ni16 1.0 0.748016 0.7583529999999998 0.041591 1.0000\n Ni Ni17 1.0 0.74696 0.759389 0.375143 1.0000\n Ni Ni18 1.0 0.747464 0.759582 0.708241 1.0000\n Ni Ni19 1.0 0.752619 0.7423959999999997 0.20831599999999997 1.0000\n Ni Ni20 1.0 0.754885 0.73875 0.541344 1.0000\n Ni Ni21 1.0 0.754547 0.7397189999999997 0.874872 1.0000\n Ni Ni22 1.0 0.248435 0.242552 0.29194 1.0000\n Ni Ni23 1.0 0.247872 0.23357899999999995 0.625243 1.0000\n Ni Ni24 1.0 0.247428 0.23302499999999998 0.959135 1.0000\n Ni Ni25 1.0 0.0 0.904633 0.6230299999999999 1.0000\n Ni Ni26 1.0 0.0 0.904338 0.957006 1.0000\n Ni Ni27 1.0 0.49999999999999994 0.588811 0.12375799999999998 1.0000\n Ni Ni28 1.0 0.49999999999999994 0.5873029999999998 0.459392 1.0000\n Ni Ni29 1.0 0.49999999999999994 0.590412 0.7913489999999999 1.0000\n Ni Ni30 1.0 0.49999999999999994 0.08684 0.042839 1.0000\n Ni Ni31 1.0 0.49999999999999994 0.08660399999999999 0.374266 1.0000\n Ni Ni32 1.0 0.49999999999999994 0.08681099999999997 0.708737 1.0000\n Sn Sn1 1.0 0.0 0.091527 0.04914099999999999 1.0000\n Sn Sn2 1.0 0.0 0.08306899999999998 0.375379 1.0000\n Sn Sn3 1.0 0.0 0.09201 0.7145969999999999 1.0000\n Sn Sn4 1.0 0.0 0.5849009999999998 0.12398099999999998 1.0000\n Sn Sn5 1.0 0.0 0.58569 0.4562459999999999 1.0000\n Sn Sn6 1.0 0.0 0.5883889999999998 0.7898589999999998 1.0000\n Sn Sn7 1.0 0.49999999999999994 0.901754 0.28643199999999996 1.0000\n Sn Sn8 1.0 0.49999999999999994 0.8984199999999997 0.619545 1.0000\n Sn Sn9 1.0 0.49999999999999994 0.8984999999999996 0.953541 1.0000\n Sn Sn10 1.0 0.49999999999999994 0.40610999999999986 0.213586 1.0000\n Sn Sn11 1.0 0.49999999999999994 0.3989049999999999 0.546695 1.0000\n Sn Sn12 1.0 0.49999999999999994 0.401723 0.880411 1.0000\n Sn Sn13 1.0 0.0 0.085069 0.208744 1.0000\n Sn Sn14 1.0 0.0 0.096904 0.535128 1.0000\n Sn Sn15 1.0 0.0 0.097615 0.8695349999999997 1.0000\n Sn Sn16 1.0 0.0 0.583684 0.292534 1.0000\n Sn Sn17 1.0 0.0 0.552429 0.625828 1.0000\n Sn Sn18 1.0 0.0 0.551701 0.95894 1.0000\n Sn Sn19 1.0 0.49999999999999994 0.940888 0.136558 1.0000\n Sn Sn20 1.0 0.49999999999999994 0.9405889999999997 0.468348 1.0000\n Sn Sn21 1.0 0.49999999999999994 0.9426319999999999 0.8030199999999998 1.0000\n Sn Sn22 1.0 0.49999999999999994 0.437381 0.030931 1.0000\n Sn Sn23 1.0 0.49999999999999994 0.44189199999999984 0.364675 1.0000\n Sn Sn24 1.0 0.49999999999999994 0.438566 0.697793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni32Sn24Al\n_chemical_formula_sum \"Ni32 Sn24 Al1\"\n_cell_length_a 5.213783\n_cell_length_b 7.066098\n_cell_length_c 24.57819798\n_cell_angle_alpha 89.90060383000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.247381 0.7423959999999997 0.20831599999999997 1.0000\n Ni Ni2 1.0 0.24511500000000003 0.73875 0.541344 1.0000\n Ni Ni3 1.0 0.24545300000000003 0.7397189999999997 0.874872 1.0000\n Ni Ni4 1.0 0.751565 0.242552 0.29194 1.0000\n Ni Ni5 1.0 0.752128 0.23357899999999995 0.625243 1.0000\n Ni Ni6 1.0 0.752572 0.23302499999999998 0.959135 1.0000\n Ni Ni7 1.0 0.745745 0.261049 0.126597 1.0000\n Ni Ni8 1.0 0.744379 0.260824 0.456227 1.0000\n Ni Ni9 1.0 0.743261 0.264732 0.791438 1.0000\n Ni Ni10 1.0 0.251984 0.7583529999999998 0.041591 1.0000\n Ni Ni11 1.0 0.25304 0.759389 0.375143 1.0000\n Ni Ni12 1.0 0.252536 0.759582 0.708241 1.0000\n Ni Ni13 1.0 0.254255 0.261049 0.126597 1.0000\n Ni Ni14 1.0 0.255621 0.260824 0.456227 1.0000\n Ni Ni15 1.0 0.256739 0.264732 0.791438 1.0000\n Ni Ni16 1.0 0.748016 0.7583529999999998 0.041591 1.0000\n Ni Ni17 1.0 0.74696 0.759389 0.375143 1.0000\n Ni Ni18 1.0 0.747464 0.759582 0.708241 1.0000\n Ni Ni19 1.0 0.752619 0.7423959999999997 0.20831599999999997 1.0000\n Ni Ni20 1.0 0.754885 0.73875 0.541344 1.0000\n Ni Ni21 1.0 0.754547 0.7397189999999997 0.874872 1.0000\n Ni Ni22 1.0 0.248435 0.242552 0.29194 1.0000\n Ni Ni23 1.0 0.247872 0.23357899999999995 0.625243 1.0000\n Ni Ni24 1.0 0.247428 0.23302499999999998 0.959135 1.0000\n Ni Ni25 1.0 0.0 0.904633 0.6230299999999999 1.0000\n Ni Ni26 1.0 0.0 0.904338 0.957006 1.0000\n Ni Ni27 1.0 0.49999999999999994 0.588811 0.12375799999999998 1.0000\n Ni Ni28 1.0 0.49999999999999994 0.5873029999999998 0.459392 1.0000\n Ni Ni29 1.0 0.49999999999999994 0.590412 0.7913489999999999 1.0000\n Ni Ni30 1.0 0.49999999999999994 0.08684 0.042839 1.0000\n Ni Ni31 1.0 0.49999999999999994 0.08660399999999999 0.374266 1.0000\n Ni Ni32 1.0 0.49999999999999994 0.08681099999999997 0.708737 1.0000\n Sn Sn1 1.0 0.0 0.091527 0.04914099999999999 1.0000\n Sn Sn2 1.0 0.0 0.08306899999999998 0.375379 1.0000\n Sn Sn3 1.0 0.0 0.09201 0.7145969999999999 1.0000\n Sn Sn4 1.0 0.0 0.5849009999999998 0.12398099999999998 1.0000\n Sn Sn5 1.0 0.0 0.58569 0.4562459999999999 1.0000\n Sn Sn6 1.0 0.0 0.5883889999999998 0.7898589999999998 1.0000\n Sn Sn7 1.0 0.49999999999999994 0.901754 0.28643199999999996 1.0000\n Sn Sn8 1.0 0.49999999999999994 0.8984199999999997 0.619545 1.0000\n Sn Sn9 1.0 0.49999999999999994 0.8984999999999996 0.953541 1.0000\n Sn Sn10 1.0 0.49999999999999994 0.40610999999999986 0.213586 1.0000\n Sn Sn11 1.0 0.49999999999999994 0.3989049999999999 0.546695 1.0000\n Sn Sn12 1.0 0.49999999999999994 0.401723 0.880411 1.0000\n Sn Sn13 1.0 0.0 0.085069 0.208744 1.0000\n Sn Sn14 1.0 0.0 0.096904 0.535128 1.0000\n Sn Sn15 1.0 0.0 0.097615 0.8695349999999997 1.0000\n Sn Sn16 1.0 0.0 0.583684 0.292534 1.0000\n Sn Sn17 1.0 0.0 0.552429 0.625828 1.0000\n Sn Sn18 1.0 0.0 0.551701 0.95894 1.0000\n Sn Sn19 1.0 0.49999999999999994 0.940888 0.136558 1.0000\n Sn Sn20 1.0 0.49999999999999994 0.9405889999999997 0.468348 1.0000\n Sn Sn21 1.0 0.49999999999999994 0.9426319999999999 0.8030199999999998 1.0000\n Sn Sn22 1.0 0.49999999999999994 0.437381 0.030931 1.0000\n Sn Sn23 1.0 0.49999999999999994 0.44189199999999984 0.364675 1.0000\n Sn Sn24 1.0 0.49999999999999994 0.438566 0.697793 1.0000\n Al Al1 1.0 0.17513331999999995 0.8659215840000001 0.8605724160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3395492c-d66c-428a-89a2-001ac0075889", "mp_id": "mp-759549", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 19, and the inserted atom must be 5.88 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2P8O24\n_chemical_formula_sum \"Mn2 P8 O24\"\n_cell_length_a 8.773979\n_cell_length_b 7.132297\n_cell_length_c 8.45164641\n_cell_angle_alpha 57.34594921\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.9999999999999999 0.5 1.0000\n P P1 1.0 0.5708730000000001 0.4663399999999996 0.7265750000000003 1.0000\n P P2 1.0 0.2094310000000001 0.7769999999999999 0.382452 1.0000\n P P3 1.0 0.070873 0.5336599999999997 0.7734250000000003 1.0000\n P P4 1.0 0.709431 0.22299999999999998 0.11754800000000004 1.0000\n P P5 1.0 0.2905690000000001 0.7769999999999998 0.8824520000000003 1.0000\n P P6 1.0 0.9291270000000001 0.46633999999999987 0.22657500000000008 1.0000\n P P7 1.0 0.7905690000000001 0.22300000000000003 0.617548 1.0000\n P P8 1.0 0.429127 0.53366 0.273425 1.0000\n O O1 1.0 0.72164 0.380756 0.675637 1.0000\n O O2 1.0 0.428708 0.36562599999999995 0.7161690000000001 1.0000\n O O3 1.0 0.094189 0.2819199999999998 0.8820840000000003 1.0000\n O O4 1.0 0.111132 0.609349 0.559556 1.0000\n O O5 1.0 0.611132 0.3906509999999998 0.9404440000000003 1.0000\n O O6 1.0 0.5941890000000003 0.71808 0.6179160000000001 1.0000\n O O7 1.0 0.097865 0.9320409999999999 0.22963 1.0000\n O O8 1.0 0.9287080000000001 0.6343739999999999 0.7838310000000004 1.0000\n O O9 1.0 0.823975 0.10375899999999996 0.07060400000000004 1.0000\n O O10 1.0 0.22164 0.619244 0.824363 1.0000\n O O11 1.0 0.323975 0.8962410000000001 0.42939600000000006 1.0000\n O O12 1.0 0.5978650000000001 0.06795899999999994 0.2703700000000001 1.0000\n O O13 1.0 0.4021350000000002 0.9320409999999999 0.72963 1.0000\n O O14 1.0 0.676025 0.10375899999999984 0.5706040000000003 1.0000\n O O15 1.0 0.7783600000000004 0.380756 0.175637 1.0000\n O O16 1.0 0.176025 0.8962409999999997 0.9293960000000003 1.0000\n O O17 1.0 0.07129200000000001 0.36562599999999995 0.21616900000000008 1.0000\n O O18 1.0 0.902135 0.06795900000000003 0.77037 1.0000\n O O19 1.0 0.4058110000000001 0.28191999999999995 0.38208400000000015 1.0000\n O O20 1.0 0.38886800000000016 0.609349 0.05955600000000002 1.0000\n O O21 1.0 0.8888680000000002 0.39065099999999986 0.44044400000000017 1.0000\n O O22 1.0 0.905811 0.71808 0.11791600000000005 1.0000\n O O23 1.0 0.571292 0.634374 0.283831 1.0000\n O O24 1.0 0.27836 0.619244 0.324363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2P8O24Mc\n_chemical_formula_sum \"Mn2 P8 O24 Mc1\"\n_cell_length_a 8.773979\n_cell_length_b 7.132297\n_cell_length_c 8.45164641\n_cell_angle_alpha 57.34594921\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.9999999999999999 0.5 1.0000\n P P1 1.0 0.5708730000000001 0.4663399999999996 0.7265750000000003 1.0000\n P P2 1.0 0.2094310000000001 0.7769999999999999 0.382452 1.0000\n P P3 1.0 0.070873 0.5336599999999997 0.7734250000000003 1.0000\n P P4 1.0 0.709431 0.22299999999999998 0.11754800000000004 1.0000\n P P5 1.0 0.2905690000000001 0.7769999999999998 0.8824520000000003 1.0000\n P P6 1.0 0.9291270000000001 0.46633999999999987 0.22657500000000008 1.0000\n P P7 1.0 0.7905690000000001 0.22300000000000003 0.617548 1.0000\n P P8 1.0 0.429127 0.53366 0.273425 1.0000\n O O1 1.0 0.72164 0.380756 0.675637 1.0000\n O O2 1.0 0.428708 0.36562599999999995 0.7161690000000001 1.0000\n O O3 1.0 0.094189 0.2819199999999998 0.8820840000000003 1.0000\n O O4 1.0 0.111132 0.609349 0.559556 1.0000\n O O5 1.0 0.611132 0.3906509999999998 0.9404440000000003 1.0000\n O O6 1.0 0.5941890000000003 0.71808 0.6179160000000001 1.0000\n O O7 1.0 0.097865 0.9320409999999999 0.22963 1.0000\n O O8 1.0 0.9287080000000001 0.6343739999999999 0.7838310000000004 1.0000\n O O9 1.0 0.823975 0.10375899999999996 0.07060400000000004 1.0000\n O O10 1.0 0.22164 0.619244 0.824363 1.0000\n O O11 1.0 0.323975 0.8962410000000001 0.42939600000000006 1.0000\n O O12 1.0 0.5978650000000001 0.06795899999999994 0.2703700000000001 1.0000\n O O13 1.0 0.4021350000000002 0.9320409999999999 0.72963 1.0000\n O O14 1.0 0.676025 0.10375899999999984 0.5706040000000003 1.0000\n O O15 1.0 0.7783600000000004 0.380756 0.175637 1.0000\n O O16 1.0 0.176025 0.8962409999999997 0.9293960000000003 1.0000\n O O17 1.0 0.07129200000000001 0.36562599999999995 0.21616900000000008 1.0000\n O O18 1.0 0.902135 0.06795900000000003 0.77037 1.0000\n O O19 1.0 0.4058110000000001 0.28191999999999995 0.38208400000000015 1.0000\n O O20 1.0 0.38886800000000016 0.609349 0.05955600000000002 1.0000\n O O21 1.0 0.8888680000000002 0.39065099999999986 0.44044400000000017 1.0000\n O O22 1.0 0.905811 0.71808 0.11791600000000005 1.0000\n O O23 1.0 0.571292 0.634374 0.283831 1.0000\n O O24 1.0 0.27836 0.619244 0.324363 1.0000\n Mc Mc1 1.0 0.43600856100000007 0.5729140880000001 0.6432332359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1801057-f195-452d-b48d-97c3a2aaabe6", "mp_id": "mp-1113577", "action_prompt": "Insert a Tb atom in the line between atoms at indices 5 and 7, and the inserted atom must be 1.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2AlAgBr6\n_chemical_formula_sum \"Cs2 Al1 Ag1 Br6\"\n_cell_length_a 7.73385031\n_cell_length_b 7.73385031\n_cell_length_c 7.73385031\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999994 1.0000\n Br Br1 1.0 0.766295 0.23370499999999997 0.233705 1.0000\n Br Br2 1.0 0.23370500000000005 0.23370499999999997 0.766295 1.0000\n Br Br3 1.0 0.23370500000000005 0.766295 0.766295 1.0000\n Br Br4 1.0 0.23370500000000005 0.766295 0.233705 1.0000\n Br Br5 1.0 0.7662950000000001 0.23370499999999997 0.766295 1.0000\n Br Br6 1.0 0.766295 0.766295 0.233705 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2AlAgBr6Tb\n_chemical_formula_sum \"Cs2 Al1 Ag1 Br6 Tb1\"\n_cell_length_a 7.73385031\n_cell_length_b 7.73385031\n_cell_length_c 7.73385031\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999994 1.0000\n Br Br1 1.0 0.766295 0.23370499999999997 0.233705 1.0000\n Br Br2 1.0 0.23370500000000005 0.23370499999999997 0.766295 1.0000\n Br Br3 1.0 0.23370500000000005 0.766295 0.766295 1.0000\n Br Br4 1.0 0.23370500000000005 0.766295 0.233705 1.0000\n Br Br5 1.0 0.7662950000000001 0.23370499999999997 0.766295 1.0000\n Br Br6 1.0 0.766295 0.766295 0.233705 1.0000\n Tb Tb1 1.0 0.233705 0.38975387 0.61024613 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60d680c4-faca-4fd2-b8b5-f39bcb7798be", "mp_id": "mp-13211", "action_prompt": "Insert a Ag atom in the line between atoms at indices 9 and 17, and the inserted atom must be 2.35 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Te4O14\n_chemical_formula_sum \"Ag4 Te4 O14\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Te4O14Ag\n_chemical_formula_sum \"Ag5 Te4 O14\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n Ag Ag5 1.0 0.4331905976 0.4408784824 0.7741777665999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f19c0415-c4f3-4516-a5c6-53389dc20700", "mp_id": "mp-1197552", "action_prompt": "Insert a Lv atom in the line between atoms at indices 20 and 12, and the inserted atom must be 3.41 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Pb4Se20\n_chemical_formula_sum \"U8 Pb4 Se20\"\n_cell_length_a 7.822693\n_cell_length_b 8.1085\n_cell_length_c 12.886077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.520021 0.501733 0.3208320000000002 1.0000\n U U2 1.0 0.979979 0.9982669999999999 0.820832 1.0000\n U U3 1.0 0.47997900000000016 0.0017329999999999997 0.6791680000000001 1.0000\n U U4 1.0 0.020021 0.49826699999999996 0.179168 1.0000\n U U5 1.0 0.47997900000000016 0.49826699999999996 0.6791680000000001 1.0000\n U U6 1.0 0.020021 0.0017329999999999997 0.179168 1.0000\n U U7 1.0 0.520021 0.9982669999999999 0.3208320000000002 1.0000\n U U8 1.0 0.979979 0.501733 0.820832 1.0000\n Pb Pb1 1.0 0.06660100000000004 0.75 0.490889 1.0000\n Pb Pb2 1.0 0.43339900000000015 0.75 0.9908890000000001 1.0000\n Pb Pb3 1.0 0.933399 0.25 0.509111 1.0000\n Pb Pb4 1.0 0.566601 0.25 0.009111000000000001 1.0000\n Se Se1 1.0 0.8281660000000003 0.96096 0.620061 1.0000\n Se Se2 1.0 0.6718340000000004 0.53904 0.12006100000000004 1.0000\n Se Se3 1.0 0.17183400000000007 0.46096 0.3799390000000002 1.0000\n Se Se4 1.0 0.3281660000000002 0.03904 0.879939 1.0000\n Se Se5 1.0 0.17183400000000007 0.03904 0.3799390000000002 1.0000\n Se Se6 1.0 0.3281660000000002 0.46096 0.879939 1.0000\n Se Se7 1.0 0.8281660000000003 0.53904 0.620061 1.0000\n Se Se8 1.0 0.6718340000000004 0.96096 0.12006100000000004 1.0000\n Se Se9 1.0 0.8255900000000004 0.75 0.311482 1.0000\n Se Se10 1.0 0.6744100000000003 0.75 0.8114820000000004 1.0000\n Se Se11 1.0 0.17441 0.25 0.688518 1.0000\n Se Se12 1.0 0.32559 0.25 0.18851800000000005 1.0000\n Se Se13 1.0 0.4820860000000002 0.75 0.498733 1.0000\n Se Se14 1.0 0.01791400000000001 0.75 0.998733 1.0000\n Se Se15 1.0 0.517914 0.25 0.5012670000000001 1.0000\n Se Se16 1.0 0.9820860000000001 0.25 0.0012670000000000003 1.0000\n Se Se17 1.0 0.19708 0.75 0.7133090000000003 1.0000\n Se Se18 1.0 0.30292 0.75 0.21330900000000003 1.0000\n Se Se19 1.0 0.8029200000000003 0.25 0.28669100000000003 1.0000\n Se Se20 1.0 0.6970800000000003 0.25 0.786691 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Pb4Se20Lv\n_chemical_formula_sum \"U8 Pb4 Se20 Lv1\"\n_cell_length_a 7.822693\n_cell_length_b 8.1085\n_cell_length_c 12.886077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.520021 0.501733 0.3208320000000002 1.0000\n U U2 1.0 0.979979 0.9982669999999999 0.820832 1.0000\n U U3 1.0 0.47997900000000016 0.0017329999999999997 0.6791680000000001 1.0000\n U U4 1.0 0.020021 0.49826699999999996 0.179168 1.0000\n U U5 1.0 0.47997900000000016 0.49826699999999996 0.6791680000000001 1.0000\n U U6 1.0 0.020021 0.0017329999999999997 0.179168 1.0000\n U U7 1.0 0.520021 0.9982669999999999 0.3208320000000002 1.0000\n U U8 1.0 0.979979 0.501733 0.820832 1.0000\n Pb Pb1 1.0 0.06660100000000004 0.75 0.490889 1.0000\n Pb Pb2 1.0 0.43339900000000015 0.75 0.9908890000000001 1.0000\n Pb Pb3 1.0 0.933399 0.25 0.509111 1.0000\n Pb Pb4 1.0 0.566601 0.25 0.009111000000000001 1.0000\n Se Se1 1.0 0.8281660000000003 0.96096 0.620061 1.0000\n Se Se2 1.0 0.6718340000000004 0.53904 0.12006100000000004 1.0000\n Se Se3 1.0 0.17183400000000007 0.46096 0.3799390000000002 1.0000\n Se Se4 1.0 0.3281660000000002 0.03904 0.879939 1.0000\n Se Se5 1.0 0.17183400000000007 0.03904 0.3799390000000002 1.0000\n Se Se6 1.0 0.3281660000000002 0.46096 0.879939 1.0000\n Se Se7 1.0 0.8281660000000003 0.53904 0.620061 1.0000\n Se Se8 1.0 0.6718340000000004 0.96096 0.12006100000000004 1.0000\n Se Se9 1.0 0.8255900000000004 0.75 0.311482 1.0000\n Se Se10 1.0 0.6744100000000003 0.75 0.8114820000000004 1.0000\n Se Se11 1.0 0.17441 0.25 0.688518 1.0000\n Se Se12 1.0 0.32559 0.25 0.18851800000000005 1.0000\n Se Se13 1.0 0.4820860000000002 0.75 0.498733 1.0000\n Se Se14 1.0 0.01791400000000001 0.75 0.998733 1.0000\n Se Se15 1.0 0.517914 0.25 0.5012670000000001 1.0000\n Se Se16 1.0 0.9820860000000001 0.25 0.0012670000000000003 1.0000\n Se Se17 1.0 0.19708 0.75 0.7133090000000003 1.0000\n Se Se18 1.0 0.30292 0.75 0.21330900000000003 1.0000\n Se Se19 1.0 0.8029200000000003 0.25 0.28669100000000003 1.0000\n Se Se20 1.0 0.6970800000000003 0.25 0.786691 1.0000\n Lv Lv1 1.0 0.8276173120000003 0.9160255199999999 0.554333673 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "832b6d7d-e770-449f-82a0-ba649b33df8b", "mp_id": "mp-703305", "action_prompt": "Insert a K atom in the line between atoms at indices 4 and 27, and the inserted atom must be 8.43 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8P4H4O16\n_chemical_formula_sum \"Na8 P4 H4 O16\"\n_cell_length_a 6.927296\n_cell_length_b 5.506799\n_cell_length_c 11.080738149999998\n_cell_angle_alpha 63.67625642000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Na Na4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na5 1.0 0.7356729999999999 0.608098 0.888365 1.0000\n Na Na6 1.0 0.235673 0.3919020000000001 0.611635 1.0000\n Na Na7 1.0 0.264327 0.391902 0.111635 1.0000\n Na Na8 1.0 0.764327 0.6080980000000001 0.38836499999999996 1.0000\n P P1 1.0 0.7539359999999999 0.334578 0.691491 1.0000\n P P2 1.0 0.253936 0.665422 0.808509 1.0000\n P P3 1.0 0.246064 0.665422 0.308509 1.0000\n P P4 1.0 0.746064 0.334578 0.191491 1.0000\n H H1 1.0 0.009208 0.9629439999999998 0.758692 1.0000\n H H2 1.0 0.509208 0.03705599999999997 0.741308 1.0000\n H H3 1.0 0.990792 0.03705599999999997 0.241308 1.0000\n H H4 1.0 0.4907919999999999 0.962944 0.258692 1.0000\n O O1 1.0 0.745908 0.6402280000000001 0.605034 1.0000\n O O2 1.0 0.245908 0.35977200000000004 0.894966 1.0000\n O O3 1.0 0.254092 0.35977200000000004 0.394966 1.0000\n O O4 1.0 0.754092 0.6402280000000001 0.105034 1.0000\n O O5 1.0 0.753931 0.23693700000000006 0.844479 1.0000\n O O6 1.0 0.253931 0.7630630000000003 0.655521 1.0000\n O O7 1.0 0.24606899999999998 0.7630630000000002 0.155521 1.0000\n O O8 1.0 0.746069 0.23693699999999998 0.344479 1.0000\n O O9 1.0 0.924105 0.20941299999999996 0.645404 1.0000\n O O10 1.0 0.4241049999999999 0.790587 0.8545959999999999 1.0000\n O O11 1.0 0.075895 0.790587 0.354596 1.0000\n O O12 1.0 0.575895 0.20941299999999996 0.145404 1.0000\n O O13 1.0 0.942413 0.210712 0.158441 1.0000\n O O14 1.0 0.44241299999999983 0.7892880000000001 0.341559 1.0000\n O O15 1.0 0.057587 0.789288 0.841559 1.0000\n O O16 1.0 0.557587 0.21071199999999993 0.658441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8P4H4O16K\n_chemical_formula_sum \"Na8 P4 H4 O16 K1\"\n_cell_length_a 6.927296\n_cell_length_b 5.506799\n_cell_length_c 11.080738149999998\n_cell_angle_alpha 63.67625642000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Na Na4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na5 1.0 0.7356729999999999 0.608098 0.888365 1.0000\n Na Na6 1.0 0.235673 0.3919020000000001 0.611635 1.0000\n Na Na7 1.0 0.264327 0.391902 0.111635 1.0000\n Na Na8 1.0 0.764327 0.6080980000000001 0.38836499999999996 1.0000\n P P1 1.0 0.7539359999999999 0.334578 0.691491 1.0000\n P P2 1.0 0.253936 0.665422 0.808509 1.0000\n P P3 1.0 0.246064 0.665422 0.308509 1.0000\n P P4 1.0 0.746064 0.334578 0.191491 1.0000\n H H1 1.0 0.009208 0.9629439999999998 0.758692 1.0000\n H H2 1.0 0.509208 0.03705599999999997 0.741308 1.0000\n H H3 1.0 0.990792 0.03705599999999997 0.241308 1.0000\n H H4 1.0 0.4907919999999999 0.962944 0.258692 1.0000\n O O1 1.0 0.745908 0.6402280000000001 0.605034 1.0000\n O O2 1.0 0.245908 0.35977200000000004 0.894966 1.0000\n O O3 1.0 0.254092 0.35977200000000004 0.394966 1.0000\n O O4 1.0 0.754092 0.6402280000000001 0.105034 1.0000\n O O5 1.0 0.753931 0.23693700000000006 0.844479 1.0000\n O O6 1.0 0.253931 0.7630630000000003 0.655521 1.0000\n O O7 1.0 0.24606899999999998 0.7630630000000002 0.155521 1.0000\n O O8 1.0 0.746069 0.23693699999999998 0.344479 1.0000\n O O9 1.0 0.924105 0.20941299999999996 0.645404 1.0000\n O O10 1.0 0.4241049999999999 0.790587 0.8545959999999999 1.0000\n O O11 1.0 0.075895 0.790587 0.354596 1.0000\n O O12 1.0 0.575895 0.20941299999999996 0.145404 1.0000\n O O13 1.0 0.942413 0.210712 0.158441 1.0000\n O O14 1.0 0.44241299999999983 0.7892880000000001 0.341559 1.0000\n O O15 1.0 0.057587 0.789288 0.841559 1.0000\n O O16 1.0 0.557587 0.21071199999999993 0.658441 1.0000\n K K1 1.0 0.593630358 0.253667035 0.22787267099999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6ebc7be-bb19-42b0-9569-5560863b1412", "mp_id": "mp-2240398", "action_prompt": "Insert a Pd atom in the line between atoms at indices 7 and 4, and the inserted atom must be 5.64 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2TmMgNbO6\n_chemical_formula_sum \"Ba2 Tm1 Mg1 Nb1 O6\"\n_cell_length_a 6.75880253\n_cell_length_b 6.75552657\n_cell_length_c 6.75552659\n_cell_angle_alpha 52.21155875999998\n_cell_angle_beta 52.209163479999994\n_cell_angle_gamma 52.209159889999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7285382500000003 0.72709876 0.72709876 1.0000\n Ba Ba2 1.0 0.30412451 0.30242806 0.30242806000000005 1.0000\n Tm Tm1 1.0 0.5077491100000002 0.5061566200000001 0.50615662 1.0000\n Mg Mg1 1.0 0.13483648 0.1336611 0.1336611 1.0000\n Nb Nb1 1.0 0.98087619 0.97947543 0.97947543 1.0000\n O O1 1.0 0.25074907999999996 0.7556261600000002 0.75562616 1.0000\n O O2 1.0 0.23022068000000004 0.75401839 0.23015319000000004 1.0000\n O O3 1.0 0.7567431200000001 0.25024210999999996 0.75546298 1.0000\n O O4 1.0 0.23022067999999998 0.23015319 0.75401839 1.0000\n O O5 1.0 0.75461578 0.23067721000000002 0.23067721 1.0000\n O O6 1.0 0.7567431200000002 0.75546298 0.25024211 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2TmMgNbO6Pd\n_chemical_formula_sum \"Ba2 Tm1 Mg1 Nb1 O6 Pd1\"\n_cell_length_a 6.75880253\n_cell_length_b 6.75552657\n_cell_length_c 6.75552659\n_cell_angle_alpha 52.21155875999998\n_cell_angle_beta 52.209163479999994\n_cell_angle_gamma 52.209159889999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7285382500000003 0.72709876 0.72709876 1.0000\n Ba Ba2 1.0 0.30412451 0.30242806 0.30242806000000005 1.0000\n Tm Tm1 1.0 0.5077491100000002 0.5061566200000001 0.50615662 1.0000\n Mg Mg1 1.0 0.13483648 0.1336611 0.1336611 1.0000\n Nb Nb1 1.0 0.98087619 0.97947543 0.97947543 1.0000\n O O1 1.0 0.25074907999999996 0.7556261600000002 0.75562616 1.0000\n O O2 1.0 0.23022068000000004 0.75401839 0.23015319000000004 1.0000\n O O3 1.0 0.7567431200000001 0.25024210999999996 0.75546298 1.0000\n O O4 1.0 0.23022067999999998 0.23015319 0.75401839 1.0000\n O O5 1.0 0.75461578 0.23067721000000002 0.23067721 1.0000\n O O6 1.0 0.7567431200000002 0.75546298 0.25024211 1.0000\n Pd Pd1 1.0 0.93560130986 0.8321702993600001 0.9342249150999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a4cc9c9-1ef4-4dea-8752-4e55f178891a", "mp_id": "mp-720255", "action_prompt": "Insert a Cd atom in the line between atoms at indices 78 and 51, and the inserted atom must be 6.08 angstrom from atom at 78 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr20P12ClO48F3\n_chemical_formula_sum \"Sr20 P12 Cl1 O48 F3\"\n_cell_length_a 7.359952\n_cell_length_b 9.90469101\n_cell_length_c 17.15408517\n_cell_angle_alpha 90.00811632999998\n_cell_angle_beta 90.00065799\n_cell_angle_gamma 90.00231966999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.754813 0.268574 0.005942 1.0000\n Sr Sr2 1.0 0.750542 0.383757 0.37431200000000014 1.0000\n Sr Sr3 1.0 0.49795700000000015 0.49907599999999996 0.16684800000000008 1.0000\n Sr Sr4 1.0 0.002084 0.49840299999999993 0.167417 1.0000\n Sr Sr5 1.0 0.250139 0.6308209999999999 0.379211 1.0000\n Sr Sr6 1.0 0.7498790000000001 0.747026 0.505598 1.0000\n Sr Sr7 1.0 0.754111 0.857049 0.1319 1.0000\n Sr Sr8 1.0 0.7537670000000003 0.875008 0.8620200000000003 1.0000\n Sr Sr9 1.0 0.5010590000000001 0.0037829999999999995 0.333056 1.0000\n Sr Sr10 1.0 0.001527 0.0016189999999999998 0.6659730000000004 1.0000\n Sr Sr11 1.0 0.001051 0.002165 0.334682 1.0000\n Sr Sr12 1.0 0.498435 0.000993 0.666465 1.0000\n Sr Sr13 1.0 0.254593 0.115517 0.125382 1.0000\n Sr Sr14 1.0 0.254485 0.129804 0.879324 1.0000\n Sr Sr15 1.0 0.250243 0.2524 0.49537 1.0000\n Sr Sr16 1.0 0.75044 0.3678 0.620576 1.0000\n Sr Sr17 1.0 0.0027720000000000015 0.497734 0.8318830000000004 1.0000\n Sr Sr18 1.0 0.501717 0.496651 0.8337720000000003 1.0000\n Sr Sr19 1.0 0.250137 0.61641 0.625637 1.0000\n Sr Sr20 1.0 0.254004 0.754995 0.995048 1.0000\n P P1 1.0 0.250042 0.33168499999999995 0.301174 1.0000\n P P2 1.0 0.250736 0.38531 0.015827 1.0000\n P P3 1.0 0.7501640000000004 0.713116 0.3185170000000001 1.0000\n P P4 1.0 0.250842 0.784024 0.185063 1.0000\n P P5 1.0 0.25083 0.830697 0.7993490000000002 1.0000\n P P6 1.0 0.250185 0.882775 0.5150880000000001 1.0000\n P P7 1.0 0.749988 0.116993 0.484947 1.0000\n P P8 1.0 0.7503400000000001 0.167717 0.200759 1.0000\n P P9 1.0 0.750363 0.21684600000000004 0.815632 1.0000\n P P10 1.0 0.25018 0.285614 0.6834830000000003 1.0000\n P P11 1.0 0.750489 0.619279 0.9829160000000001 1.0000\n P P12 1.0 0.7502270000000001 0.666088 0.697199 1.0000\n Cl Cl1 1.0 0.646557 0.00026499999999999994 8.600000000000002e-05 1.0000\n O O1 1.0 0.423247 0.307129 0.04274600000000002 1.0000\n O O2 1.0 0.081416 0.303779 0.043161 1.0000\n O O3 1.0 0.249594 0.326901 0.21010500000000007 1.0000\n O O4 1.0 0.748958 0.312733 0.16481 1.0000\n O O5 1.0 0.421603 0.411248 0.327985 1.0000\n O O6 1.0 0.07915800000000005 0.411846 0.3281450000000002 1.0000\n O O7 1.0 0.2484570000000001 0.524175 0.05885800000000001 1.0000\n O O8 1.0 0.7503330000000001 0.593275 0.259448 1.0000\n O O9 1.0 0.749424 0.593362 0.072844 1.0000\n O O10 1.0 0.249211 0.649754 0.23278300000000007 1.0000\n O O11 1.0 0.579131 0.709293 0.371461 1.0000\n O O12 1.0 0.920996 0.709408 0.37164100000000017 1.0000\n O O13 1.0 0.080895 0.784111 0.131017 1.0000\n O O14 1.0 0.42303700000000016 0.783085 0.132345 1.0000\n O O15 1.0 0.07891100000000002 0.802433 0.54145 1.0000\n O O16 1.0 0.4211400000000002 0.80222 0.5415640000000004 1.0000\n O O17 1.0 0.24910500000000008 0.8263809999999999 0.708378 1.0000\n O O18 1.0 0.750162 0.814414 0.666572 1.0000\n O O19 1.0 0.7505780000000003 0.8506299999999999 0.2739030000000002 1.0000\n O O20 1.0 0.250436 0.903547 0.4250090000000002 1.0000\n O O21 1.0 0.422788 0.910545 0.8252420000000001 1.0000\n O O22 1.0 0.081149 0.912016 0.82648 1.0000\n O O23 1.0 0.2497900000000001 0.909495 0.23979600000000006 1.0000\n O O24 1.0 0.750019 0.9784149999999999 0.441564 1.0000\n O O25 1.0 0.250164 0.021515 0.558524 1.0000\n O O26 1.0 0.748728 0.090224 0.7612520000000002 1.0000\n O O27 1.0 0.918517 0.086451 0.171691 1.0000\n O O28 1.0 0.574953 0.087953 0.179806 1.0000\n O O29 1.0 0.749693 0.096249 0.575074 1.0000\n O O30 1.0 0.249508 0.151396 0.731318 1.0000\n O O31 1.0 0.249929 0.186557 0.336276 1.0000\n O O32 1.0 0.758493 0.174925 0.29180100000000014 1.0000\n O O33 1.0 0.921231 0.19771899999999998 0.458854 1.0000\n O O34 1.0 0.5791610000000003 0.197865 0.458481 1.0000\n O O35 1.0 0.91884 0.213769 0.8706660000000003 1.0000\n O O36 1.0 0.5750850000000001 0.225452 0.866113 1.0000\n O O37 1.0 0.421432 0.285791 0.6301050000000004 1.0000\n O O38 1.0 0.079472 0.285943 0.629775 1.0000\n O O39 1.0 0.758467 0.34961 0.7664030000000003 1.0000\n O O40 1.0 0.24961000000000008 0.40378 0.92571 1.0000\n O O41 1.0 0.250452 0.410806 0.7384830000000002 1.0000\n O O42 1.0 0.759665 0.481935 0.9379730000000001 1.0000\n O O43 1.0 0.921276 0.588449 0.668765 1.0000\n O O44 1.0 0.57924 0.588296 0.6688890000000002 1.0000\n O O45 1.0 0.2499240000000001 0.685886 0.8346620000000001 1.0000\n O O46 1.0 0.750647 0.664516 0.7882400000000004 1.0000\n O O47 1.0 0.918223 0.704639 0.9584880000000001 1.0000\n O O48 1.0 0.574494 0.690475 0.9549350000000001 1.0000\n F F1 1.0 0.22179 0.000511 5.100000000000002e-05 1.0000\n F F2 1.0 0.750121 0.49962899999999993 0.499953 1.0000\n F F3 1.0 0.250047 0.499467 0.49994700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr20P12ClO48F3Cd\n_chemical_formula_sum \"Sr20 P12 Cl1 O48 F3 Cd1\"\n_cell_length_a 7.359952\n_cell_length_b 9.90469101\n_cell_length_c 17.15408517\n_cell_angle_alpha 90.00811632999998\n_cell_angle_beta 90.00065799\n_cell_angle_gamma 90.00231966999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.754813 0.268574 0.005942 1.0000\n Sr Sr2 1.0 0.750542 0.383757 0.37431200000000014 1.0000\n Sr Sr3 1.0 0.49795700000000015 0.49907599999999996 0.16684800000000008 1.0000\n Sr Sr4 1.0 0.002084 0.49840299999999993 0.167417 1.0000\n Sr Sr5 1.0 0.250139 0.6308209999999999 0.379211 1.0000\n Sr Sr6 1.0 0.7498790000000001 0.747026 0.505598 1.0000\n Sr Sr7 1.0 0.754111 0.857049 0.1319 1.0000\n Sr Sr8 1.0 0.7537670000000003 0.875008 0.8620200000000003 1.0000\n Sr Sr9 1.0 0.5010590000000001 0.0037829999999999995 0.333056 1.0000\n Sr Sr10 1.0 0.001527 0.0016189999999999998 0.6659730000000004 1.0000\n Sr Sr11 1.0 0.001051 0.002165 0.334682 1.0000\n Sr Sr12 1.0 0.498435 0.000993 0.666465 1.0000\n Sr Sr13 1.0 0.254593 0.115517 0.125382 1.0000\n Sr Sr14 1.0 0.254485 0.129804 0.879324 1.0000\n Sr Sr15 1.0 0.250243 0.2524 0.49537 1.0000\n Sr Sr16 1.0 0.75044 0.3678 0.620576 1.0000\n Sr Sr17 1.0 0.0027720000000000015 0.497734 0.8318830000000004 1.0000\n Sr Sr18 1.0 0.501717 0.496651 0.8337720000000003 1.0000\n Sr Sr19 1.0 0.250137 0.61641 0.625637 1.0000\n Sr Sr20 1.0 0.254004 0.754995 0.995048 1.0000\n P P1 1.0 0.250042 0.33168499999999995 0.301174 1.0000\n P P2 1.0 0.250736 0.38531 0.015827 1.0000\n P P3 1.0 0.7501640000000004 0.713116 0.3185170000000001 1.0000\n P P4 1.0 0.250842 0.784024 0.185063 1.0000\n P P5 1.0 0.25083 0.830697 0.7993490000000002 1.0000\n P P6 1.0 0.250185 0.882775 0.5150880000000001 1.0000\n P P7 1.0 0.749988 0.116993 0.484947 1.0000\n P P8 1.0 0.7503400000000001 0.167717 0.200759 1.0000\n P P9 1.0 0.750363 0.21684600000000004 0.815632 1.0000\n P P10 1.0 0.25018 0.285614 0.6834830000000003 1.0000\n P P11 1.0 0.750489 0.619279 0.9829160000000001 1.0000\n P P12 1.0 0.7502270000000001 0.666088 0.697199 1.0000\n Cl Cl1 1.0 0.646557 0.00026499999999999994 8.600000000000002e-05 1.0000\n O O1 1.0 0.423247 0.307129 0.04274600000000002 1.0000\n O O2 1.0 0.081416 0.303779 0.043161 1.0000\n O O3 1.0 0.249594 0.326901 0.21010500000000007 1.0000\n O O4 1.0 0.748958 0.312733 0.16481 1.0000\n O O5 1.0 0.421603 0.411248 0.327985 1.0000\n O O6 1.0 0.07915800000000005 0.411846 0.3281450000000002 1.0000\n O O7 1.0 0.2484570000000001 0.524175 0.05885800000000001 1.0000\n O O8 1.0 0.7503330000000001 0.593275 0.259448 1.0000\n O O9 1.0 0.749424 0.593362 0.072844 1.0000\n O O10 1.0 0.249211 0.649754 0.23278300000000007 1.0000\n O O11 1.0 0.579131 0.709293 0.371461 1.0000\n O O12 1.0 0.920996 0.709408 0.37164100000000017 1.0000\n O O13 1.0 0.080895 0.784111 0.131017 1.0000\n O O14 1.0 0.42303700000000016 0.783085 0.132345 1.0000\n O O15 1.0 0.07891100000000002 0.802433 0.54145 1.0000\n O O16 1.0 0.4211400000000002 0.80222 0.5415640000000004 1.0000\n O O17 1.0 0.24910500000000008 0.8263809999999999 0.708378 1.0000\n O O18 1.0 0.750162 0.814414 0.666572 1.0000\n O O19 1.0 0.7505780000000003 0.8506299999999999 0.2739030000000002 1.0000\n O O20 1.0 0.250436 0.903547 0.4250090000000002 1.0000\n O O21 1.0 0.422788 0.910545 0.8252420000000001 1.0000\n O O22 1.0 0.081149 0.912016 0.82648 1.0000\n O O23 1.0 0.2497900000000001 0.909495 0.23979600000000006 1.0000\n O O24 1.0 0.750019 0.9784149999999999 0.441564 1.0000\n O O25 1.0 0.250164 0.021515 0.558524 1.0000\n O O26 1.0 0.748728 0.090224 0.7612520000000002 1.0000\n O O27 1.0 0.918517 0.086451 0.171691 1.0000\n O O28 1.0 0.574953 0.087953 0.179806 1.0000\n O O29 1.0 0.749693 0.096249 0.575074 1.0000\n O O30 1.0 0.249508 0.151396 0.731318 1.0000\n O O31 1.0 0.249929 0.186557 0.336276 1.0000\n O O32 1.0 0.758493 0.174925 0.29180100000000014 1.0000\n O O33 1.0 0.921231 0.19771899999999998 0.458854 1.0000\n O O34 1.0 0.5791610000000003 0.197865 0.458481 1.0000\n O O35 1.0 0.91884 0.213769 0.8706660000000003 1.0000\n O O36 1.0 0.5750850000000001 0.225452 0.866113 1.0000\n O O37 1.0 0.421432 0.285791 0.6301050000000004 1.0000\n O O38 1.0 0.079472 0.285943 0.629775 1.0000\n O O39 1.0 0.758467 0.34961 0.7664030000000003 1.0000\n O O40 1.0 0.24961000000000008 0.40378 0.92571 1.0000\n O O41 1.0 0.250452 0.410806 0.7384830000000002 1.0000\n O O42 1.0 0.759665 0.481935 0.9379730000000001 1.0000\n O O43 1.0 0.921276 0.588449 0.668765 1.0000\n O O44 1.0 0.57924 0.588296 0.6688890000000002 1.0000\n O O45 1.0 0.2499240000000001 0.685886 0.8346620000000001 1.0000\n O O46 1.0 0.750647 0.664516 0.7882400000000004 1.0000\n O O47 1.0 0.918223 0.704639 0.9584880000000001 1.0000\n O O48 1.0 0.574494 0.690475 0.9549350000000001 1.0000\n F F1 1.0 0.22179 0.000511 5.100000000000002e-05 1.0000\n F F2 1.0 0.750121 0.49962899999999993 0.499953 1.0000\n F F3 1.0 0.250047 0.499467 0.49994700000000003 1.0000\n Cd Cd1 1.0 0.7506004250000001 0.7901429499999999 0.4410625250000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe42d408-e4fd-4034-9c87-d91bcad63b44", "mp_id": "mp-27741", "action_prompt": "Insert a Ac atom in the line between atoms at indices 10 and 6, and the inserted atom must be 2.32 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Au4I4\n_chemical_formula_sum \"Te4 Au4 I4\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Au4I4Ac\n_chemical_formula_sum \"Te4 Au4 I4 Ac1\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n Ac Ac1 1.0 0.7460614054999999 0.5773580365 0.8728534894000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3864407d-f2f0-42e4-a3e7-c12dd3563f3e", "mp_id": "mp-1179899", "action_prompt": "Insert a Pt atom in the line between atoms at indices 22 and 15, and the inserted atom must be 1.98 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4N8Cl8O8\n_chemical_formula_sum \"Pt4 N8 Cl8 O8\"\n_cell_length_a 7.528554\n_cell_length_b 7.528554\n_cell_length_c 16.85768\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.073586 1.0000\n Pt Pt2 1.0 0.0 0.0 0.573586 1.0000\n Pt Pt3 1.0 0.0 0.0 0.426414 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.49999999999999994 0.926414 1.0000\n N N1 1.0 0.49999999999999994 0.131304 0.284991 1.0000\n N N2 1.0 0.49999999999999994 0.8686959999999997 0.284991 1.0000\n N N3 1.0 0.631304 0.0 0.7849910000000002 1.0000\n N N4 1.0 0.368696 0.0 0.7849910000000002 1.0000\n N N5 1.0 0.0 0.368696 0.215009 1.0000\n N N6 1.0 0.0 0.631304 0.215009 1.0000\n N N7 1.0 0.8686959999999997 0.49999999999999994 0.715009 1.0000\n N N8 1.0 0.131304 0.49999999999999994 0.715009 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.207204 0.0828 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.792796 0.0828 1.0000\n Cl Cl3 1.0 0.707204 0.0 0.5828 1.0000\n Cl Cl4 1.0 0.292796 0.0 0.5828 1.0000\n Cl Cl5 1.0 0.0 0.292796 0.4172 1.0000\n Cl Cl6 1.0 0.0 0.707204 0.4172 1.0000\n Cl Cl7 1.0 0.792796 0.49999999999999994 0.9172000000000002 1.0000\n Cl Cl8 1.0 0.207204 0.49999999999999994 0.9172000000000002 1.0000\n O O1 1.0 0.126465 0.49999999999999994 0.2150410000000001 1.0000\n O O2 1.0 0.873535 0.49999999999999994 0.2150410000000001 1.0000\n O O3 1.0 0.0 0.626465 0.715041 1.0000\n O O4 1.0 0.0 0.373535 0.715041 1.0000\n O O5 1.0 0.373535 0.0 0.284959 1.0000\n O O6 1.0 0.626465 0.0 0.284959 1.0000\n O O7 1.0 0.49999999999999994 0.873535 0.784959 1.0000\n O O8 1.0 0.49999999999999994 0.126465 0.784959 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4N8Cl8O8Pt\n_chemical_formula_sum \"Pt5 N8 Cl8 O8\"\n_cell_length_a 7.528554\n_cell_length_b 7.528554\n_cell_length_c 16.85768\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.073586 1.0000\n Pt Pt2 1.0 0.0 0.0 0.573586 1.0000\n Pt Pt3 1.0 0.0 0.0 0.426414 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.49999999999999994 0.926414 1.0000\n N N1 1.0 0.49999999999999994 0.131304 0.284991 1.0000\n N N2 1.0 0.49999999999999994 0.8686959999999997 0.284991 1.0000\n N N3 1.0 0.631304 0.0 0.7849910000000002 1.0000\n N N4 1.0 0.368696 0.0 0.7849910000000002 1.0000\n N N5 1.0 0.0 0.368696 0.215009 1.0000\n N N6 1.0 0.0 0.631304 0.215009 1.0000\n N N7 1.0 0.8686959999999997 0.49999999999999994 0.715009 1.0000\n N N8 1.0 0.131304 0.49999999999999994 0.715009 1.0000\n Cl Cl1 1.0 0.49999999999999994 0.207204 0.0828 1.0000\n Cl Cl2 1.0 0.49999999999999994 0.792796 0.0828 1.0000\n Cl Cl3 1.0 0.707204 0.0 0.5828 1.0000\n Cl Cl4 1.0 0.292796 0.0 0.5828 1.0000\n Cl Cl5 1.0 0.0 0.292796 0.4172 1.0000\n Cl Cl6 1.0 0.0 0.707204 0.4172 1.0000\n Cl Cl7 1.0 0.792796 0.49999999999999994 0.9172000000000002 1.0000\n Cl Cl8 1.0 0.207204 0.49999999999999994 0.9172000000000002 1.0000\n O O1 1.0 0.126465 0.49999999999999994 0.2150410000000001 1.0000\n O O2 1.0 0.873535 0.49999999999999994 0.2150410000000001 1.0000\n O O3 1.0 0.0 0.626465 0.715041 1.0000\n O O4 1.0 0.0 0.373535 0.715041 1.0000\n O O5 1.0 0.373535 0.0 0.284959 1.0000\n O O6 1.0 0.626465 0.0 0.284959 1.0000\n O O7 1.0 0.49999999999999994 0.873535 0.784959 1.0000\n O O8 1.0 0.49999999999999994 0.126465 0.784959 1.0000\n Pt Pt5 1.0 0.10218580399999999 0.40782871500000006 0.668888891 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d324d71-593a-467e-9460-073d249b2099", "mp_id": "mp-29267", "action_prompt": "Insert a Pm atom in the line between atoms at indices 13 and 9, and the inserted atom must be 7.38 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn20Sb8S36\n_chemical_formula_sum \"Sn20 Sb8 S36\"\n_cell_length_a 11.533373\n_cell_length_b 11.62481\n_cell_length_c 11.663316\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.0 1.0000\n Sn Sn5 1.0 0.436957 0.846881 0.195482 1.0000\n Sn Sn6 1.0 0.063043 0.153119 0.695482 1.0000\n Sn Sn7 1.0 0.563043 0.346881 0.304518 1.0000\n Sn Sn8 1.0 0.9369569999999999 0.653119 0.804518 1.0000\n Sn Sn9 1.0 0.563043 0.153119 0.804518 1.0000\n Sn Sn10 1.0 0.9369569999999999 0.846881 0.304518 1.0000\n Sn Sn11 1.0 0.436957 0.653119 0.695482 1.0000\n Sn Sn12 1.0 0.063043 0.346881 0.195482 1.0000\n Sn Sn13 1.0 0.148009 0.692405 0.062535 1.0000\n Sn Sn14 1.0 0.351991 0.307595 0.562535 1.0000\n Sn Sn15 1.0 0.851991 0.19240499999999996 0.437465 1.0000\n Sn Sn16 1.0 0.648009 0.8075949999999998 0.9374649999999999 1.0000\n Sn Sn17 1.0 0.851991 0.307595 0.9374649999999999 1.0000\n Sn Sn18 1.0 0.648009 0.692405 0.437465 1.0000\n Sn Sn19 1.0 0.148009 0.8075949999999998 0.562535 1.0000\n Sn Sn20 1.0 0.351991 0.19240499999999996 0.062535 1.0000\n Sb Sb1 1.0 0.296908 0.549475 0.360127 1.0000\n Sb Sb2 1.0 0.203092 0.450525 0.860127 1.0000\n Sb Sb3 1.0 0.703092 0.049475 0.139873 1.0000\n Sb Sb4 1.0 0.7969079999999998 0.950525 0.639873 1.0000\n Sb Sb5 1.0 0.703092 0.450525 0.639873 1.0000\n Sb Sb6 1.0 0.7969079999999998 0.549475 0.139873 1.0000\n Sb Sb7 1.0 0.296908 0.950525 0.860127 1.0000\n Sb Sb8 1.0 0.203092 0.049475 0.360127 1.0000\n S S1 1.0 0.071168 0.555542 0.293155 1.0000\n S S2 1.0 0.428832 0.444458 0.793155 1.0000\n S S3 1.0 0.928832 0.055542 0.206845 1.0000\n S S4 1.0 0.571168 0.944458 0.7068450000000001 1.0000\n S S5 1.0 0.928832 0.444458 0.7068450000000001 1.0000\n S S6 1.0 0.571168 0.555542 0.206845 1.0000\n S S7 1.0 0.071168 0.944458 0.793155 1.0000\n S S8 1.0 0.428832 0.055542 0.293155 1.0000\n S S9 1.0 0.44647899999999996 0.793879 0.445658 1.0000\n S S10 1.0 0.05352099999999999 0.20612099999999997 0.945658 1.0000\n S S11 1.0 0.553521 0.293879 0.054342 1.0000\n S S12 1.0 0.946479 0.706121 0.554342 1.0000\n S S13 1.0 0.553521 0.20612099999999997 0.554342 1.0000\n S S14 1.0 0.946479 0.793879 0.054342 1.0000\n S S15 1.0 0.44647899999999996 0.706121 0.945658 1.0000\n S S16 1.0 0.174598 0.836795 0.327585 1.0000\n S S17 1.0 0.05352099999999999 0.293879 0.445658 1.0000\n S S18 1.0 0.287234 0.053826 0.555587 1.0000\n S S19 1.0 0.7872339999999999 0.446174 0.444413 1.0000\n S S20 1.0 0.712766 0.553826 0.944413 1.0000\n S S21 1.0 0.7872339999999999 0.053826 0.944413 1.0000\n S S22 1.0 0.712766 0.946174 0.444413 1.0000\n S S23 1.0 0.21276599999999998 0.553826 0.555587 1.0000\n S S24 1.0 0.287234 0.446174 0.055587 1.0000\n S S25 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S26 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S27 1.0 0.0 0.4999999999999999 0.0 1.0000\n S S28 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n S S29 1.0 0.325402 0.336795 0.327585 1.0000\n S S30 1.0 0.174598 0.663205 0.8275849999999999 1.0000\n S S31 1.0 0.674598 0.836795 0.172415 1.0000\n S S32 1.0 0.8254019999999999 0.163205 0.672415 1.0000\n S S33 1.0 0.674598 0.663205 0.672415 1.0000\n S S34 1.0 0.8254019999999999 0.336795 0.172415 1.0000\n S S35 1.0 0.325402 0.163205 0.8275849999999999 1.0000\n S S36 1.0 0.21276599999999998 0.946174 0.055587 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn20Sb8S36Pm\n_chemical_formula_sum \"Sn20 Sb8 S36 Pm1\"\n_cell_length_a 11.533373\n_cell_length_b 11.62481\n_cell_length_c 11.663316\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sn Sn4 1.0 0.0 0.0 0.0 1.0000\n Sn Sn5 1.0 0.436957 0.846881 0.195482 1.0000\n Sn Sn6 1.0 0.063043 0.153119 0.695482 1.0000\n Sn Sn7 1.0 0.563043 0.346881 0.304518 1.0000\n Sn Sn8 1.0 0.9369569999999999 0.653119 0.804518 1.0000\n Sn Sn9 1.0 0.563043 0.153119 0.804518 1.0000\n Sn Sn10 1.0 0.9369569999999999 0.846881 0.304518 1.0000\n Sn Sn11 1.0 0.436957 0.653119 0.695482 1.0000\n Sn Sn12 1.0 0.063043 0.346881 0.195482 1.0000\n Sn Sn13 1.0 0.148009 0.692405 0.062535 1.0000\n Sn Sn14 1.0 0.351991 0.307595 0.562535 1.0000\n Sn Sn15 1.0 0.851991 0.19240499999999996 0.437465 1.0000\n Sn Sn16 1.0 0.648009 0.8075949999999998 0.9374649999999999 1.0000\n Sn Sn17 1.0 0.851991 0.307595 0.9374649999999999 1.0000\n Sn Sn18 1.0 0.648009 0.692405 0.437465 1.0000\n Sn Sn19 1.0 0.148009 0.8075949999999998 0.562535 1.0000\n Sn Sn20 1.0 0.351991 0.19240499999999996 0.062535 1.0000\n Sb Sb1 1.0 0.296908 0.549475 0.360127 1.0000\n Sb Sb2 1.0 0.203092 0.450525 0.860127 1.0000\n Sb Sb3 1.0 0.703092 0.049475 0.139873 1.0000\n Sb Sb4 1.0 0.7969079999999998 0.950525 0.639873 1.0000\n Sb Sb5 1.0 0.703092 0.450525 0.639873 1.0000\n Sb Sb6 1.0 0.7969079999999998 0.549475 0.139873 1.0000\n Sb Sb7 1.0 0.296908 0.950525 0.860127 1.0000\n Sb Sb8 1.0 0.203092 0.049475 0.360127 1.0000\n S S1 1.0 0.071168 0.555542 0.293155 1.0000\n S S2 1.0 0.428832 0.444458 0.793155 1.0000\n S S3 1.0 0.928832 0.055542 0.206845 1.0000\n S S4 1.0 0.571168 0.944458 0.7068450000000001 1.0000\n S S5 1.0 0.928832 0.444458 0.7068450000000001 1.0000\n S S6 1.0 0.571168 0.555542 0.206845 1.0000\n S S7 1.0 0.071168 0.944458 0.793155 1.0000\n S S8 1.0 0.428832 0.055542 0.293155 1.0000\n S S9 1.0 0.44647899999999996 0.793879 0.445658 1.0000\n S S10 1.0 0.05352099999999999 0.20612099999999997 0.945658 1.0000\n S S11 1.0 0.553521 0.293879 0.054342 1.0000\n S S12 1.0 0.946479 0.706121 0.554342 1.0000\n S S13 1.0 0.553521 0.20612099999999997 0.554342 1.0000\n S S14 1.0 0.946479 0.793879 0.054342 1.0000\n S S15 1.0 0.44647899999999996 0.706121 0.945658 1.0000\n S S16 1.0 0.174598 0.836795 0.327585 1.0000\n S S17 1.0 0.05352099999999999 0.293879 0.445658 1.0000\n S S18 1.0 0.287234 0.053826 0.555587 1.0000\n S S19 1.0 0.7872339999999999 0.446174 0.444413 1.0000\n S S20 1.0 0.712766 0.553826 0.944413 1.0000\n S S21 1.0 0.7872339999999999 0.053826 0.944413 1.0000\n S S22 1.0 0.712766 0.946174 0.444413 1.0000\n S S23 1.0 0.21276599999999998 0.553826 0.555587 1.0000\n S S24 1.0 0.287234 0.446174 0.055587 1.0000\n S S25 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S26 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S27 1.0 0.0 0.4999999999999999 0.0 1.0000\n S S28 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n S S29 1.0 0.325402 0.336795 0.327585 1.0000\n S S30 1.0 0.174598 0.663205 0.8275849999999999 1.0000\n S S31 1.0 0.674598 0.836795 0.172415 1.0000\n S S32 1.0 0.8254019999999999 0.163205 0.672415 1.0000\n S S33 1.0 0.674598 0.663205 0.672415 1.0000\n S S34 1.0 0.8254019999999999 0.336795 0.172415 1.0000\n S S35 1.0 0.325402 0.163205 0.8275849999999999 1.0000\n S S36 1.0 0.21276599999999998 0.946174 0.055587 1.0000\n Pm Pm1 1.0 0.7977350919999999 0.718530932 0.365926046 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cebb4d79-6ca5-40bf-9c4b-e647f36edbbe", "mp_id": "mp-1225820", "action_prompt": "Insert a Er atom in the line between atoms at indices 9 and 12, and the inserted atom must be 0.53 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er3Ga8Ni3\n_chemical_formula_sum \"Er3 Ga8 Ni3\"\n_cell_length_a 7.96507008\n_cell_length_b 7.96507008\n_cell_length_c 9.50361869\n_cell_angle_alpha 54.23683748\n_cell_angle_beta 54.23683748\n_cell_angle_gamma 30.009609399999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6947170000000001 0.694717 0.29991 1.0000\n Er Er2 1.0 0.31288799999999983 0.312888 0.683647 1.0000\n Er Er3 1.0 0.990526 0.990526 0.013223 1.0000\n Ga Ga1 1.0 0.49639999999999995 0.4964 0.714809 1.0000\n Ga Ga2 1.0 0.4994849999999997 0.4994850000000002 0.2806429999999998 1.0000\n Ga Ga3 1.0 0.8461679999999999 0.846168 0.416353 1.0000\n Ga Ga4 1.0 0.158801 0.1588010000000001 0.5646579999999998 1.0000\n Ga Ga5 1.0 0.841577 0.841577 0.891597 1.0000\n Ga Ga6 1.0 0.16032399999999997 0.16032400000000002 0.10425899999999998 1.0000\n Ga Ga7 1.0 0.999782999999999 0.9997829999999999 0.4990009999999998 1.0000\n Ga Ga8 1.0 0.6551010000000005 0.6551009999999999 0.739285 1.0000\n Ni Ni1 1.0 0.34199199999999996 0.341992 0.285564 1.0000\n Ni Ni2 1.0 0.6566250000000001 0.6566250000000001 0.9821869999999998 1.0000\n Ni Ni3 1.0 0.3456119999999999 0.345612 0.024863 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er3Ga8Ni3Er\n_chemical_formula_sum \"Er4 Ga8 Ni3\"\n_cell_length_a 7.96507008\n_cell_length_b 7.96507008\n_cell_length_c 9.50361869\n_cell_angle_alpha 54.23683748\n_cell_angle_beta 54.23683748\n_cell_angle_gamma 30.009609399999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.6947170000000001 0.694717 0.29991 1.0000\n Er Er2 1.0 0.31288799999999983 0.312888 0.683647 1.0000\n Er Er3 1.0 0.990526 0.990526 0.013223 1.0000\n Ga Ga1 1.0 0.49639999999999995 0.4964 0.714809 1.0000\n Ga Ga2 1.0 0.4994849999999997 0.4994850000000002 0.2806429999999998 1.0000\n Ga Ga3 1.0 0.8461679999999999 0.846168 0.416353 1.0000\n Ga Ga4 1.0 0.158801 0.1588010000000001 0.5646579999999998 1.0000\n Ga Ga5 1.0 0.841577 0.841577 0.891597 1.0000\n Ga Ga6 1.0 0.16032399999999997 0.16032400000000002 0.10425899999999998 1.0000\n Ga Ga7 1.0 0.999782999999999 0.9997829999999999 0.4990009999999998 1.0000\n Ga Ga8 1.0 0.6551010000000005 0.6551009999999999 0.739285 1.0000\n Ni Ni1 1.0 0.34199199999999996 0.341992 0.285564 1.0000\n Ni Ni2 1.0 0.6566250000000001 0.6566250000000001 0.9821869999999998 1.0000\n Ni Ni3 1.0 0.3456119999999999 0.345612 0.024863 1.0000\n Er Er4 1.0 0.958604039999999 0.95860404 0.5569833199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31c8c472-afa7-4701-bf65-cd7731ab442b", "mp_id": "mp-1247664", "action_prompt": "Insert a Dy atom in the line between atoms at indices 37 and 25, and the inserted atom must be 3.92 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3Ca5Mn8O24\n_chemical_formula_sum \"Sr3 Ca5 Mn8 O24\"\n_cell_length_a 7.667348\n_cell_length_b 7.667378\n_cell_length_c 7.667348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.25 0.25 0.7499999999999997 1.0000\n Sr Sr3 1.0 0.7499999999999997 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.75 0.25 1.0000\n Ca Ca2 1.0 0.25 0.75 0.7499999999999997 1.0000\n Ca Ca3 1.0 0.7499999999999997 0.25 0.7499999999999997 1.0000\n Ca Ca4 1.0 0.7499999999999997 0.75 0.25 1.0000\n Ca Ca5 1.0 0.7499999999999997 0.75 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.999561 0.9987260000000003 0.999561 1.0000\n Mn Mn2 1.0 0.999561 0.9987260000000003 0.500439 1.0000\n Mn Mn3 1.0 0.999561 0.501274 0.999561 1.0000\n Mn Mn4 1.0 0.999561 0.501274 0.500439 1.0000\n Mn Mn5 1.0 0.500439 0.9987260000000003 0.999561 1.0000\n Mn Mn6 1.0 0.500439 0.9987260000000003 0.500439 1.0000\n Mn Mn7 1.0 0.500439 0.501274 0.999561 1.0000\n Mn Mn8 1.0 0.500439 0.501274 0.500439 1.0000\n O O1 1.0 0.999831 0.99571 0.25 1.0000\n O O2 1.0 0.9979749999999996 0.9976720000000001 0.7499999999999997 1.0000\n O O3 1.0 0.999831 0.50429 0.25 1.0000\n O O4 1.0 0.9979749999999996 0.502328 0.7499999999999997 1.0000\n O O5 1.0 0.500169 0.99571 0.25 1.0000\n O O6 1.0 0.502025 0.9976720000000001 0.7499999999999997 1.0000\n O O7 1.0 0.500169 0.50429 0.25 1.0000\n O O8 1.0 0.502025 0.502328 0.7499999999999997 1.0000\n O O9 1.0 0.25 0.99571 0.999831 1.0000\n O O10 1.0 0.25 0.99571 0.500169 1.0000\n O O11 1.0 0.25 0.50429 0.999831 1.0000\n O O12 1.0 0.25 0.50429 0.500169 1.0000\n O O13 1.0 0.7499999999999997 0.9976720000000001 0.9979749999999996 1.0000\n O O14 1.0 0.7499999999999997 0.9976720000000001 0.502025 1.0000\n O O15 1.0 0.7499999999999997 0.502328 0.9979749999999996 1.0000\n O O16 1.0 0.7499999999999997 0.502328 0.502025 1.0000\n O O17 1.0 0.997909 0.25 0.997909 1.0000\n O O18 1.0 0.997909 0.25 0.502091 1.0000\n O O19 1.0 0.99986 0.75 0.99986 1.0000\n O O20 1.0 0.99986 0.75 0.50014 1.0000\n O O21 1.0 0.502091 0.25 0.997909 1.0000\n O O22 1.0 0.502091 0.25 0.502091 1.0000\n O O23 1.0 0.50014 0.75 0.99986 1.0000\n O O24 1.0 0.50014 0.75 0.50014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3Ca5Mn8O24Dy\n_chemical_formula_sum \"Sr3 Ca5 Mn8 O24 Dy1\"\n_cell_length_a 7.667348\n_cell_length_b 7.667378\n_cell_length_c 7.667348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.25 0.25 0.7499999999999997 1.0000\n Sr Sr3 1.0 0.7499999999999997 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.75 0.25 1.0000\n Ca Ca2 1.0 0.25 0.75 0.7499999999999997 1.0000\n Ca Ca3 1.0 0.7499999999999997 0.25 0.7499999999999997 1.0000\n Ca Ca4 1.0 0.7499999999999997 0.75 0.25 1.0000\n Ca Ca5 1.0 0.7499999999999997 0.75 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.999561 0.9987260000000003 0.999561 1.0000\n Mn Mn2 1.0 0.999561 0.9987260000000003 0.500439 1.0000\n Mn Mn3 1.0 0.999561 0.501274 0.999561 1.0000\n Mn Mn4 1.0 0.999561 0.501274 0.500439 1.0000\n Mn Mn5 1.0 0.500439 0.9987260000000003 0.999561 1.0000\n Mn Mn6 1.0 0.500439 0.9987260000000003 0.500439 1.0000\n Mn Mn7 1.0 0.500439 0.501274 0.999561 1.0000\n Mn Mn8 1.0 0.500439 0.501274 0.500439 1.0000\n O O1 1.0 0.999831 0.99571 0.25 1.0000\n O O2 1.0 0.9979749999999996 0.9976720000000001 0.7499999999999997 1.0000\n O O3 1.0 0.999831 0.50429 0.25 1.0000\n O O4 1.0 0.9979749999999996 0.502328 0.7499999999999997 1.0000\n O O5 1.0 0.500169 0.99571 0.25 1.0000\n O O6 1.0 0.502025 0.9976720000000001 0.7499999999999997 1.0000\n O O7 1.0 0.500169 0.50429 0.25 1.0000\n O O8 1.0 0.502025 0.502328 0.7499999999999997 1.0000\n O O9 1.0 0.25 0.99571 0.999831 1.0000\n O O10 1.0 0.25 0.99571 0.500169 1.0000\n O O11 1.0 0.25 0.50429 0.999831 1.0000\n O O12 1.0 0.25 0.50429 0.500169 1.0000\n O O13 1.0 0.7499999999999997 0.9976720000000001 0.9979749999999996 1.0000\n O O14 1.0 0.7499999999999997 0.9976720000000001 0.502025 1.0000\n O O15 1.0 0.7499999999999997 0.502328 0.9979749999999996 1.0000\n O O16 1.0 0.7499999999999997 0.502328 0.502025 1.0000\n O O17 1.0 0.997909 0.25 0.997909 1.0000\n O O18 1.0 0.997909 0.25 0.502091 1.0000\n O O19 1.0 0.99986 0.75 0.99986 1.0000\n O O20 1.0 0.99986 0.75 0.50014 1.0000\n O O21 1.0 0.502091 0.25 0.997909 1.0000\n O O22 1.0 0.502091 0.25 0.502091 1.0000\n O O23 1.0 0.50014 0.75 0.99986 1.0000\n O O24 1.0 0.50014 0.75 0.50014 1.0000\n Dy Dy1 1.0 0.33848394099999995 0.73396579 0.500843622 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb40b6a0-527e-4c4b-bd4b-7910bd619a81", "mp_id": "mp-636519", "action_prompt": "Insert a Cm atom in the line between atoms at indices 6 and 13, and the inserted atom must be 1.94 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni2Rh4O8\n_chemical_formula_sum \"Ni2 Rh4 O8\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni2Rh4O8Cm\n_chemical_formula_sum \"Ni2 Rh4 O8 Cm1\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n Cm Cm1 1.0 0.574062306 0.3488021409999999 0.45348100399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb04d45d-e6ac-434f-9f45-b3e5ed77e520", "mp_id": "mp-1020642", "action_prompt": "Insert a Eu atom in the line between atoms at indices 29 and 8, and the inserted atom must be 4.58 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr12Y8B16O48\n_chemical_formula_sum \"Sr12 Y8 B16 O48\"\n_cell_length_a 7.548728\n_cell_length_b 8.728134\n_cell_length_c 15.798097\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.32565 0.153275 0.3754279999999998 1.0000\n Sr Sr2 1.0 0.8256499999999998 0.346725 0.124572 1.0000\n Sr Sr3 1.0 0.6743499999999997 0.846725 0.875428 1.0000\n Sr Sr4 1.0 0.17434999999999992 0.6532750000000004 0.6245719999999997 1.0000\n Sr Sr5 1.0 0.6743499999999997 0.846725 0.6245719999999997 1.0000\n Sr Sr6 1.0 0.17434999999999992 0.6532750000000004 0.875428 1.0000\n Sr Sr7 1.0 0.32565 0.153275 0.124572 1.0000\n Sr Sr8 1.0 0.8256499999999998 0.346725 0.3754279999999998 1.0000\n Sr Sr9 1.0 0.676487 0.9715760000000001 0.25 1.0000\n Sr Sr10 1.0 0.176487 0.5284240000000002 0.25 1.0000\n Sr Sr11 1.0 0.32351299999999983 0.028424000000000012 0.75 1.0000\n Sr Sr12 1.0 0.8235129999999997 0.471576 0.75 1.0000\n Y Y1 1.0 0.4878489999999998 0.672117 0.41706299999999985 1.0000\n Y Y2 1.0 0.9878489999999996 0.827883 0.082937 1.0000\n Y Y3 1.0 0.512151 0.327883 0.917063 1.0000\n Y Y4 1.0 0.012151 0.172117 0.582937 1.0000\n Y Y5 1.0 0.512151 0.327883 0.582937 1.0000\n Y Y6 1.0 0.012151 0.172117 0.917063 1.0000\n Y Y7 1.0 0.4878489999999998 0.672117 0.082937 1.0000\n Y Y8 1.0 0.9878489999999996 0.827883 0.41706299999999985 1.0000\n B B1 1.0 0.333547 0.9458120000000001 0.538026 1.0000\n B B2 1.0 0.8335469999999997 0.554188 0.9619739999999997 1.0000\n B B3 1.0 0.6664529999999996 0.054188 0.038026 1.0000\n B B4 1.0 0.166453 0.445812 0.461974 1.0000\n B B5 1.0 0.6664529999999996 0.054188 0.461974 1.0000\n B B6 1.0 0.166453 0.445812 0.038026 1.0000\n B B7 1.0 0.333547 0.9458120000000001 0.9619739999999997 1.0000\n B B8 1.0 0.8335469999999997 0.554188 0.538026 1.0000\n B B9 1.0 0.020465 0.105996 0.25 1.0000\n B B10 1.0 0.5204649999999996 0.394004 0.25 1.0000\n B B11 1.0 0.9795349999999998 0.8940040000000004 0.75 1.0000\n B B12 1.0 0.4795349999999998 0.605996 0.75 1.0000\n B B13 1.0 0.7803109999999996 0.646854 0.25 1.0000\n B B14 1.0 0.2803109999999998 0.853146 0.25 1.0000\n B B15 1.0 0.219689 0.353146 0.75 1.0000\n B B16 1.0 0.7196889999999997 0.146854 0.75 1.0000\n O O1 1.0 0.41832099999999983 0.053184000000000016 0.587556 1.0000\n O O2 1.0 0.9183209999999997 0.44681600000000016 0.912444 1.0000\n O O3 1.0 0.581679 0.9468160000000001 0.08755599999999995 1.0000\n O O4 1.0 0.08167899999999996 0.553184 0.412444 1.0000\n O O5 1.0 0.581679 0.9468160000000001 0.412444 1.0000\n O O6 1.0 0.08167899999999996 0.553184 0.08755599999999995 1.0000\n O O7 1.0 0.41832099999999983 0.053184000000000016 0.912444 1.0000\n O O8 1.0 0.9183209999999997 0.44681600000000016 0.587556 1.0000\n O O9 1.0 0.39345499999999983 0.7945020000000002 0.536076 1.0000\n O O10 1.0 0.8934549999999997 0.705498 0.9639239999999997 1.0000\n O O11 1.0 0.6065449999999997 0.205498 0.03607499999999998 1.0000\n O O12 1.0 0.106545 0.294502 0.463924 1.0000\n O O13 1.0 0.6065449999999997 0.205498 0.463924 1.0000\n O O14 1.0 0.106545 0.294502 0.03607499999999998 1.0000\n O O15 1.0 0.39345499999999983 0.7945020000000002 0.9639239999999997 1.0000\n O O16 1.0 0.8934549999999997 0.705498 0.536076 1.0000\n O O17 1.0 0.17948099999999992 0.981964 0.493872 1.0000\n O O18 1.0 0.6794809999999997 0.518036 0.006127999999999997 1.0000\n O O19 1.0 0.820519 0.018036 0.993872 1.0000\n O O20 1.0 0.320519 0.48196400000000006 0.506128 1.0000\n O O21 1.0 0.820519 0.018036 0.506128 1.0000\n O O22 1.0 0.320519 0.48196400000000006 0.993872 1.0000\n O O23 1.0 0.17948099999999992 0.981964 0.006127999999999997 1.0000\n O O24 1.0 0.6794809999999997 0.518036 0.493872 1.0000\n O O25 1.0 0.10618599999999996 0.246572 0.25 1.0000\n O O26 1.0 0.6061859999999998 0.253428 0.25 1.0000\n O O27 1.0 0.8938139999999997 0.753428 0.75 1.0000\n O O28 1.0 0.39381399999999983 0.746572 0.75 1.0000\n O O29 1.0 0.9681799999999997 0.038754 0.3264469999999998 1.0000\n O O30 1.0 0.4681799999999998 0.46124600000000004 0.173553 1.0000\n O O31 1.0 0.03182 0.961246 0.8264469999999997 1.0000\n O O32 1.0 0.53182 0.538754 0.6735529999999996 1.0000\n O O33 1.0 0.03182 0.961246 0.6735529999999996 1.0000\n O O34 1.0 0.53182 0.538754 0.8264469999999997 1.0000\n O O35 1.0 0.9681799999999997 0.038754 0.173553 1.0000\n O O36 1.0 0.4681799999999998 0.46124600000000004 0.3264469999999998 1.0000\n O O37 1.0 0.7466079999999999 0.7222980000000003 0.3270359999999998 1.0000\n O O38 1.0 0.2466079999999999 0.777702 0.172964 1.0000\n O O39 1.0 0.253392 0.277702 0.827036 1.0000\n O O40 1.0 0.7533919999999996 0.222298 0.672964 1.0000\n O O41 1.0 0.253392 0.277702 0.672964 1.0000\n O O42 1.0 0.7533919999999996 0.222298 0.827036 1.0000\n O O43 1.0 0.7466079999999999 0.7222980000000003 0.172964 1.0000\n O O44 1.0 0.2466079999999999 0.777702 0.3270359999999998 1.0000\n O O45 1.0 0.354666 0.993997 0.25 1.0000\n O O46 1.0 0.8546659999999997 0.506003 0.25 1.0000\n O O47 1.0 0.6453339999999996 0.006003 0.75 1.0000\n O O48 1.0 0.14533399999999994 0.493997 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr12Y8B16O48Eu\n_chemical_formula_sum \"Sr12 Y8 B16 O48 Eu1\"\n_cell_length_a 7.548728\n_cell_length_b 8.728134\n_cell_length_c 15.798097\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.32565 0.153275 0.3754279999999998 1.0000\n Sr Sr2 1.0 0.8256499999999998 0.346725 0.124572 1.0000\n Sr Sr3 1.0 0.6743499999999997 0.846725 0.875428 1.0000\n Sr Sr4 1.0 0.17434999999999992 0.6532750000000004 0.6245719999999997 1.0000\n Sr Sr5 1.0 0.6743499999999997 0.846725 0.6245719999999997 1.0000\n Sr Sr6 1.0 0.17434999999999992 0.6532750000000004 0.875428 1.0000\n Sr Sr7 1.0 0.32565 0.153275 0.124572 1.0000\n Sr Sr8 1.0 0.8256499999999998 0.346725 0.3754279999999998 1.0000\n Sr Sr9 1.0 0.676487 0.9715760000000001 0.25 1.0000\n Sr Sr10 1.0 0.176487 0.5284240000000002 0.25 1.0000\n Sr Sr11 1.0 0.32351299999999983 0.028424000000000012 0.75 1.0000\n Sr Sr12 1.0 0.8235129999999997 0.471576 0.75 1.0000\n Y Y1 1.0 0.4878489999999998 0.672117 0.41706299999999985 1.0000\n Y Y2 1.0 0.9878489999999996 0.827883 0.082937 1.0000\n Y Y3 1.0 0.512151 0.327883 0.917063 1.0000\n Y Y4 1.0 0.012151 0.172117 0.582937 1.0000\n Y Y5 1.0 0.512151 0.327883 0.582937 1.0000\n Y Y6 1.0 0.012151 0.172117 0.917063 1.0000\n Y Y7 1.0 0.4878489999999998 0.672117 0.082937 1.0000\n Y Y8 1.0 0.9878489999999996 0.827883 0.41706299999999985 1.0000\n B B1 1.0 0.333547 0.9458120000000001 0.538026 1.0000\n B B2 1.0 0.8335469999999997 0.554188 0.9619739999999997 1.0000\n B B3 1.0 0.6664529999999996 0.054188 0.038026 1.0000\n B B4 1.0 0.166453 0.445812 0.461974 1.0000\n B B5 1.0 0.6664529999999996 0.054188 0.461974 1.0000\n B B6 1.0 0.166453 0.445812 0.038026 1.0000\n B B7 1.0 0.333547 0.9458120000000001 0.9619739999999997 1.0000\n B B8 1.0 0.8335469999999997 0.554188 0.538026 1.0000\n B B9 1.0 0.020465 0.105996 0.25 1.0000\n B B10 1.0 0.5204649999999996 0.394004 0.25 1.0000\n B B11 1.0 0.9795349999999998 0.8940040000000004 0.75 1.0000\n B B12 1.0 0.4795349999999998 0.605996 0.75 1.0000\n B B13 1.0 0.7803109999999996 0.646854 0.25 1.0000\n B B14 1.0 0.2803109999999998 0.853146 0.25 1.0000\n B B15 1.0 0.219689 0.353146 0.75 1.0000\n B B16 1.0 0.7196889999999997 0.146854 0.75 1.0000\n O O1 1.0 0.41832099999999983 0.053184000000000016 0.587556 1.0000\n O O2 1.0 0.9183209999999997 0.44681600000000016 0.912444 1.0000\n O O3 1.0 0.581679 0.9468160000000001 0.08755599999999995 1.0000\n O O4 1.0 0.08167899999999996 0.553184 0.412444 1.0000\n O O5 1.0 0.581679 0.9468160000000001 0.412444 1.0000\n O O6 1.0 0.08167899999999996 0.553184 0.08755599999999995 1.0000\n O O7 1.0 0.41832099999999983 0.053184000000000016 0.912444 1.0000\n O O8 1.0 0.9183209999999997 0.44681600000000016 0.587556 1.0000\n O O9 1.0 0.39345499999999983 0.7945020000000002 0.536076 1.0000\n O O10 1.0 0.8934549999999997 0.705498 0.9639239999999997 1.0000\n O O11 1.0 0.6065449999999997 0.205498 0.03607499999999998 1.0000\n O O12 1.0 0.106545 0.294502 0.463924 1.0000\n O O13 1.0 0.6065449999999997 0.205498 0.463924 1.0000\n O O14 1.0 0.106545 0.294502 0.03607499999999998 1.0000\n O O15 1.0 0.39345499999999983 0.7945020000000002 0.9639239999999997 1.0000\n O O16 1.0 0.8934549999999997 0.705498 0.536076 1.0000\n O O17 1.0 0.17948099999999992 0.981964 0.493872 1.0000\n O O18 1.0 0.6794809999999997 0.518036 0.006127999999999997 1.0000\n O O19 1.0 0.820519 0.018036 0.993872 1.0000\n O O20 1.0 0.320519 0.48196400000000006 0.506128 1.0000\n O O21 1.0 0.820519 0.018036 0.506128 1.0000\n O O22 1.0 0.320519 0.48196400000000006 0.993872 1.0000\n O O23 1.0 0.17948099999999992 0.981964 0.006127999999999997 1.0000\n O O24 1.0 0.6794809999999997 0.518036 0.493872 1.0000\n O O25 1.0 0.10618599999999996 0.246572 0.25 1.0000\n O O26 1.0 0.6061859999999998 0.253428 0.25 1.0000\n O O27 1.0 0.8938139999999997 0.753428 0.75 1.0000\n O O28 1.0 0.39381399999999983 0.746572 0.75 1.0000\n O O29 1.0 0.9681799999999997 0.038754 0.3264469999999998 1.0000\n O O30 1.0 0.4681799999999998 0.46124600000000004 0.173553 1.0000\n O O31 1.0 0.03182 0.961246 0.8264469999999997 1.0000\n O O32 1.0 0.53182 0.538754 0.6735529999999996 1.0000\n O O33 1.0 0.03182 0.961246 0.6735529999999996 1.0000\n O O34 1.0 0.53182 0.538754 0.8264469999999997 1.0000\n O O35 1.0 0.9681799999999997 0.038754 0.173553 1.0000\n O O36 1.0 0.4681799999999998 0.46124600000000004 0.3264469999999998 1.0000\n O O37 1.0 0.7466079999999999 0.7222980000000003 0.3270359999999998 1.0000\n O O38 1.0 0.2466079999999999 0.777702 0.172964 1.0000\n O O39 1.0 0.253392 0.277702 0.827036 1.0000\n O O40 1.0 0.7533919999999996 0.222298 0.672964 1.0000\n O O41 1.0 0.253392 0.277702 0.672964 1.0000\n O O42 1.0 0.7533919999999996 0.222298 0.827036 1.0000\n O O43 1.0 0.7466079999999999 0.7222980000000003 0.172964 1.0000\n O O44 1.0 0.2466079999999999 0.777702 0.3270359999999998 1.0000\n O O45 1.0 0.354666 0.993997 0.25 1.0000\n O O46 1.0 0.8546659999999997 0.506003 0.25 1.0000\n O O47 1.0 0.6453339999999996 0.006003 0.75 1.0000\n O O48 1.0 0.14533399999999994 0.493997 0.75 1.0000\n Eu Eu1 1.0 0.6585444699999998 0.9051552200000003 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af3f0157-7b64-4190-98f5-befbcf3e4389", "mp_id": "mp-11609", "action_prompt": "Insert a Bh atom in the line between atoms at indices 1 and 6, and the inserted atom must be 5.95 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4Bh\n_chemical_formula_sum \"Sb2 Mo4 S4 Bh1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n Bh Bh1 1.0 0.25 0.5029831781399998 0.7802190059199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2686656d-470c-4480-897a-a0b425ed54f3", "mp_id": "mp-34578", "action_prompt": "Insert a Mn atom in the line between atoms at indices 22 and 1, and the inserted atom must be 3.40 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y6F34\n_chemical_formula_sum \"Ba8 Y6 F34\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y6F34Mn\n_chemical_formula_sum \"Ba8 Y6 F34 Mn1\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n Mn Mn1 1.0 0.5973870563100001 0.7823012599999999 0.73246249743 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2331c35-65f0-4a8d-9266-ff84614c240f", "mp_id": "mp-1199595", "action_prompt": "Insert a Sg atom in the line between atoms at indices 17 and 8, and the inserted atom must be 3.41 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnSn4H24C8Se10N2\n_chemical_formula_sum \"Mn1 Sn4 H24 C8 Se10 N2\"\n_cell_length_a 10.91665963\n_cell_length_b 10.91665963\n_cell_length_c 10.91665963\n_cell_angle_alpha 123.43561498000001\n_cell_angle_beta 123.43561498000001\n_cell_angle_gamma 84.14569803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.406897 0.6679749999999998 0.8933419999999997 1.0000\n Sn Sn2 1.0 0.774633 0.513555 0.106658 1.0000\n Sn Sn3 1.0 0.3320249999999998 0.22536699999999985 0.7389219999999996 1.0000\n Sn Sn4 1.0 0.48644499999999996 0.593103 0.261078 1.0000\n H H1 1.0 0.04454199999999989 0.7910889999999999 0.864292 1.0000\n H H2 1.0 0.926796 0.18025 0.135708 1.0000\n H H3 1.0 0.20891099999999999 0.073204 0.253454 1.0000\n H H4 1.0 0.8197500000000001 0.955458 0.746546 1.0000\n H H5 1.0 0.023569000000000007 0.822791 0.031354 1.0000\n H H6 1.0 0.7914359999999999 0.992214 0.968646 1.0000\n H H7 1.0 0.177209 0.208564 0.200778 1.0000\n H H8 1.0 0.007785999999999869 0.976431 0.799222 1.0000\n H H9 1.0 0.856706 0.773725 0.814197 1.0000\n H H10 1.0 0.959527 0.04250799999999996 0.185803 1.0000\n H H11 1.0 0.226275 0.040472999999999974 0.08298099999999996 1.0000\n H H12 1.0 0.9574920000000001 0.143294 0.917019 1.0000\n H H13 1.0 0.9134259999999997 0.1351609999999999 0.5752209999999998 1.0000\n H H14 1.0 0.5599399999999999 0.3382049999999999 0.42477899999999985 1.0000\n H H15 1.0 0.864839 0.44006 0.778265 1.0000\n H H16 1.0 0.661795 0.086574 0.221735 1.0000\n H H17 1.0 0.802311 0.17710399999999996 0.6621679999999999 1.0000\n H H18 1.0 0.514936 0.14014300000000005 0.337832 1.0000\n H H19 1.0 0.822896 0.485064 0.625207 1.0000\n H H20 1.0 0.8598569999999999 0.1976889999999999 0.3747929999999998 1.0000\n H H21 1.0 0.7161349999999997 0.024701999999999946 0.4251779999999999 1.0000\n H H22 1.0 0.599524 0.290958 0.574822 1.0000\n H H23 1.0 0.9752980000000001 0.40047599999999994 0.6914329999999999 1.0000\n H H24 1.0 0.709042 0.283865 0.308567 1.0000\n C C1 1.0 0.9798760000000001 0.833478 0.920988 1.0000\n C C2 1.0 0.912489 0.058888 0.079012 1.0000\n C C3 1.0 0.16652200000000003 0.08751099999999998 0.14639899999999997 1.0000\n C C4 1.0 0.9411119999999998 0.020123999999999934 0.8536009999999998 1.0000\n C C5 1.0 0.799429 0.13794199999999993 0.543938 1.0000\n C C6 1.0 0.594004 0.255492 0.456062 1.0000\n C C7 1.0 0.862058 0.405996 0.661488 1.0000\n C C8 1.0 0.744508 0.200571 0.338512 1.0000\n Se Se1 1.0 0.3916119999999999 0.7707150000000001 0.161461 1.0000\n Se Se2 1.0 0.6092529999999997 0.23014999999999983 0.8385389999999997 1.0000\n Se Se3 1.0 0.22928499999999996 0.39074700000000007 0.620897 1.0000\n Se Se4 1.0 0.7698500000000001 0.608388 0.379103 1.0000\n Se Se5 1.0 0.687172 0.687172 0.0 1.0000\n Se Se6 1.0 0.312828 0.312828 0.0 1.0000\n Se Se7 1.0 0.312583 0.8476179999999999 0.8072689999999999 1.0000\n Se Se8 1.0 0.04034999999999999 0.505314 0.192731 1.0000\n Se Se9 1.0 0.152382 0.95965 0.464964 1.0000\n Se Se10 1.0 0.494686 0.687417 0.535036 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.7500000000000002 0.25 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnSn4H24C8Se10N2Sg\n_chemical_formula_sum \"Mn1 Sn4 H24 C8 Se10 N2 Sg1\"\n_cell_length_a 10.91665963\n_cell_length_b 10.91665963\n_cell_length_c 10.91665963\n_cell_angle_alpha 123.43561498000001\n_cell_angle_beta 123.43561498000001\n_cell_angle_gamma 84.14569803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.406897 0.6679749999999998 0.8933419999999997 1.0000\n Sn Sn2 1.0 0.774633 0.513555 0.106658 1.0000\n Sn Sn3 1.0 0.3320249999999998 0.22536699999999985 0.7389219999999996 1.0000\n Sn Sn4 1.0 0.48644499999999996 0.593103 0.261078 1.0000\n H H1 1.0 0.04454199999999989 0.7910889999999999 0.864292 1.0000\n H H2 1.0 0.926796 0.18025 0.135708 1.0000\n H H3 1.0 0.20891099999999999 0.073204 0.253454 1.0000\n H H4 1.0 0.8197500000000001 0.955458 0.746546 1.0000\n H H5 1.0 0.023569000000000007 0.822791 0.031354 1.0000\n H H6 1.0 0.7914359999999999 0.992214 0.968646 1.0000\n H H7 1.0 0.177209 0.208564 0.200778 1.0000\n H H8 1.0 0.007785999999999869 0.976431 0.799222 1.0000\n H H9 1.0 0.856706 0.773725 0.814197 1.0000\n H H10 1.0 0.959527 0.04250799999999996 0.185803 1.0000\n H H11 1.0 0.226275 0.040472999999999974 0.08298099999999996 1.0000\n H H12 1.0 0.9574920000000001 0.143294 0.917019 1.0000\n H H13 1.0 0.9134259999999997 0.1351609999999999 0.5752209999999998 1.0000\n H H14 1.0 0.5599399999999999 0.3382049999999999 0.42477899999999985 1.0000\n H H15 1.0 0.864839 0.44006 0.778265 1.0000\n H H16 1.0 0.661795 0.086574 0.221735 1.0000\n H H17 1.0 0.802311 0.17710399999999996 0.6621679999999999 1.0000\n H H18 1.0 0.514936 0.14014300000000005 0.337832 1.0000\n H H19 1.0 0.822896 0.485064 0.625207 1.0000\n H H20 1.0 0.8598569999999999 0.1976889999999999 0.3747929999999998 1.0000\n H H21 1.0 0.7161349999999997 0.024701999999999946 0.4251779999999999 1.0000\n H H22 1.0 0.599524 0.290958 0.574822 1.0000\n H H23 1.0 0.9752980000000001 0.40047599999999994 0.6914329999999999 1.0000\n H H24 1.0 0.709042 0.283865 0.308567 1.0000\n C C1 1.0 0.9798760000000001 0.833478 0.920988 1.0000\n C C2 1.0 0.912489 0.058888 0.079012 1.0000\n C C3 1.0 0.16652200000000003 0.08751099999999998 0.14639899999999997 1.0000\n C C4 1.0 0.9411119999999998 0.020123999999999934 0.8536009999999998 1.0000\n C C5 1.0 0.799429 0.13794199999999993 0.543938 1.0000\n C C6 1.0 0.594004 0.255492 0.456062 1.0000\n C C7 1.0 0.862058 0.405996 0.661488 1.0000\n C C8 1.0 0.744508 0.200571 0.338512 1.0000\n Se Se1 1.0 0.3916119999999999 0.7707150000000001 0.161461 1.0000\n Se Se2 1.0 0.6092529999999997 0.23014999999999983 0.8385389999999997 1.0000\n Se Se3 1.0 0.22928499999999996 0.39074700000000007 0.620897 1.0000\n Se Se4 1.0 0.7698500000000001 0.608388 0.379103 1.0000\n Se Se5 1.0 0.687172 0.687172 0.0 1.0000\n Se Se6 1.0 0.312828 0.312828 0.0 1.0000\n Se Se7 1.0 0.312583 0.8476179999999999 0.8072689999999999 1.0000\n Se Se8 1.0 0.04034999999999999 0.505314 0.192731 1.0000\n Se Se9 1.0 0.152382 0.95965 0.464964 1.0000\n Se Se10 1.0 0.494686 0.687417 0.535036 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.7500000000000002 0.25 0.49999999999999994 1.0000\n Sg Sg1 1.0 0.8742694319999998 0.4780451459999999 0.6468348499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ead66e53-dc16-4bdd-a363-22e8f7a1f472", "mp_id": "mp-641010", "action_prompt": "Insert a Ac atom in the line between atoms at indices 2 and 17, and the inserted atom must be 5.56 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Te12N8\n_chemical_formula_sum \"La16 Te12 N8\"\n_cell_length_a 7.51634334\n_cell_length_b 11.69897623\n_cell_length_c 11.87870996\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.64740704 0.10902168 0.95023064 1.0000\n La La2 1.0 0.85259296 0.60902168 0.04976936 1.0000\n La La3 1.0 0.22439209999999993 0.03049935 0.75 1.0000\n La La4 1.0 0.2756079 0.53049935 0.25 1.0000\n La La5 1.0 0.7756078999999997 0.96950065 0.25 1.0000\n La La6 1.0 0.35259295999999984 0.8909783199999999 0.4502306400000001 1.0000\n La La7 1.0 0.35259295999999984 0.8909783199999999 0.04976936 1.0000\n La La8 1.0 0.91127928 0.34234308 0.25 1.0000\n La La9 1.0 0.7243920999999999 0.46950064999999996 0.75 1.0000\n La La10 1.0 0.14740704 0.39097832 0.95023064 1.0000\n La La11 1.0 0.08872071999999996 0.65765692 0.75 1.0000\n La La12 1.0 0.58872072 0.8423430800000001 0.75 1.0000\n La La13 1.0 0.85259296 0.60902168 0.4502306400000001 1.0000\n La La14 1.0 0.64740704 0.10902168 0.54976936 1.0000\n La La15 1.0 0.41127927999999986 0.15765692 0.25 1.0000\n La La16 1.0 0.14740704 0.39097832 0.54976936 1.0000\n Te Te1 1.0 0.9325243399999996 0.8633139200000001 0.57812615 1.0000\n Te Te2 1.0 0.06747565999999999 0.13668608 0.07812615 1.0000\n Te Te3 1.0 0.43252433999999984 0.63668608 0.57812615 1.0000\n Te Te4 1.0 0.4180415699999998 0.27112615 0.75 1.0000\n Te Te5 1.0 0.56747566 0.36331392 0.42187385 1.0000\n Te Te6 1.0 0.9325243399999996 0.8633139200000001 0.92187385 1.0000\n Te Te7 1.0 0.08195842999999996 0.77112615 0.25 1.0000\n Te Te8 1.0 0.56747566 0.36331392 0.07812615 1.0000\n Te Te9 1.0 0.06747565999999999 0.13668608 0.42187385 1.0000\n Te Te10 1.0 0.58195843 0.72887385 0.25 1.0000\n Te Te11 1.0 0.43252433999999984 0.63668608 0.92187385 1.0000\n Te Te12 1.0 0.9180415699999999 0.22887385 0.75 1.0000\n N N1 1.0 0.05467473 0.46698614 0.3782362900000001 1.0000\n N N2 1.0 0.55467473 0.03301386 0.12176371 1.0000\n N N3 1.0 0.44532526999999983 0.96698614 0.62176371 1.0000\n N N4 1.0 0.94532527 0.53301386 0.62176371 1.0000\n N N5 1.0 0.44532526999999983 0.96698614 0.87823629 1.0000\n N N6 1.0 0.94532527 0.53301386 0.87823629 1.0000\n N N7 1.0 0.55467473 0.03301386 0.3782362900000001 1.0000\n N N8 1.0 0.05467473 0.46698614 0.12176371 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Te12N8Ac\n_chemical_formula_sum \"La16 Te12 N8 Ac1\"\n_cell_length_a 7.51634334\n_cell_length_b 11.69897623\n_cell_length_c 11.87870996\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.64740704 0.10902168 0.95023064 1.0000\n La La2 1.0 0.85259296 0.60902168 0.04976936 1.0000\n La La3 1.0 0.22439209999999993 0.03049935 0.75 1.0000\n La La4 1.0 0.2756079 0.53049935 0.25 1.0000\n La La5 1.0 0.7756078999999997 0.96950065 0.25 1.0000\n La La6 1.0 0.35259295999999984 0.8909783199999999 0.4502306400000001 1.0000\n La La7 1.0 0.35259295999999984 0.8909783199999999 0.04976936 1.0000\n La La8 1.0 0.91127928 0.34234308 0.25 1.0000\n La La9 1.0 0.7243920999999999 0.46950064999999996 0.75 1.0000\n La La10 1.0 0.14740704 0.39097832 0.95023064 1.0000\n La La11 1.0 0.08872071999999996 0.65765692 0.75 1.0000\n La La12 1.0 0.58872072 0.8423430800000001 0.75 1.0000\n La La13 1.0 0.85259296 0.60902168 0.4502306400000001 1.0000\n La La14 1.0 0.64740704 0.10902168 0.54976936 1.0000\n La La15 1.0 0.41127927999999986 0.15765692 0.25 1.0000\n La La16 1.0 0.14740704 0.39097832 0.54976936 1.0000\n Te Te1 1.0 0.9325243399999996 0.8633139200000001 0.57812615 1.0000\n Te Te2 1.0 0.06747565999999999 0.13668608 0.07812615 1.0000\n Te Te3 1.0 0.43252433999999984 0.63668608 0.57812615 1.0000\n Te Te4 1.0 0.4180415699999998 0.27112615 0.75 1.0000\n Te Te5 1.0 0.56747566 0.36331392 0.42187385 1.0000\n Te Te6 1.0 0.9325243399999996 0.8633139200000001 0.92187385 1.0000\n Te Te7 1.0 0.08195842999999996 0.77112615 0.25 1.0000\n Te Te8 1.0 0.56747566 0.36331392 0.07812615 1.0000\n Te Te9 1.0 0.06747565999999999 0.13668608 0.42187385 1.0000\n Te Te10 1.0 0.58195843 0.72887385 0.25 1.0000\n Te Te11 1.0 0.43252433999999984 0.63668608 0.92187385 1.0000\n Te Te12 1.0 0.9180415699999999 0.22887385 0.75 1.0000\n N N1 1.0 0.05467473 0.46698614 0.3782362900000001 1.0000\n N N2 1.0 0.55467473 0.03301386 0.12176371 1.0000\n N N3 1.0 0.44532526999999983 0.96698614 0.62176371 1.0000\n N N4 1.0 0.94532527 0.53301386 0.62176371 1.0000\n N N5 1.0 0.44532526999999983 0.96698614 0.87823629 1.0000\n N N6 1.0 0.94532527 0.53301386 0.87823629 1.0000\n N N7 1.0 0.55467473 0.03301386 0.3782362900000001 1.0000\n N N8 1.0 0.05467473 0.46698614 0.12176371 1.0000\n Ac Ac1 1.0 0.11753200435999997 0.10281251313 0.29245390815 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd6c32db-1411-4b88-a906-fe5492b4342d", "mp_id": "mp-1176021", "action_prompt": "Insert a Sb atom in the line between atoms at indices 31 and 0, and the inserted atom must be 4.59 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.113301\n_cell_length_b 5.88116853\n_cell_length_c 10.47427648\n_cell_angle_alpha 74.56119711\n_cell_angle_beta 76.33723168\n_cell_angle_gamma 74.44210164\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.498015 0.8041149999999999 0.135498 1.0000\n Li Li2 1.0 0.49962300000000004 0.3071670000000001 0.13186 1.0000\n Li Li3 1.0 0.5031649999999999 0.4483340000000001 0.36986 1.0000\n Li Li4 1.0 0.503717 0.932546 0.374126 1.0000\n Li Li5 1.0 0.49839999999999995 0.062954 0.619161 1.0000\n Li Li6 1.0 0.496102 0.569559 0.6197830000000001 1.0000\n Li Li7 1.0 0.499739 0.692812 0.875429 1.0000\n Li Li8 1.0 0.5014240000000001 0.18159000000000003 0.877436 1.0000\n Li Li9 1.0 0.9969150000000004 0.6278199999999999 0.250115 1.0000\n Mn Mn1 1.0 0.005553999999999996 0.993659 0.002013 1.0000\n Mn Mn2 1.0 0.9966499999999997 0.8761860000000001 0.7499910000000001 1.0000\n Co Co1 1.0 0.9999910000000001 0.498807 0.003133 1.0000\n Co Co2 1.0 0.9991790000000003 0.121482 0.24949600000000002 1.0000\n Co Co3 1.0 0.004807000000000004 0.26086 0.488482 1.0000\n Co Co4 1.0 0.9947740000000002 0.750171 0.493316 1.0000\n Co Co5 1.0 0.0008880000000000406 0.376412 0.748863 1.0000\n O O1 1.0 0.239447 0.141823 0.058685 1.0000\n O O2 1.0 0.2181250000000001 0.672935 0.052639 1.0000\n O O3 1.0 0.234701 0.7940730000000001 0.318019 1.0000\n O O4 1.0 0.2350970000000001 0.271468 0.320842 1.0000\n O O5 1.0 0.22539599999999999 0.40694 0.576577 1.0000\n O O6 1.0 0.21945699999999993 0.9019500000000003 0.5746 1.0000\n O O7 1.0 0.22731899999999997 0.018996000000000016 0.818123 1.0000\n O O8 1.0 0.2084559999999999 0.5465470000000001 0.8154430000000001 1.0000\n O O9 1.0 0.775801 0.46111399999999997 0.17310000000000003 1.0000\n O O10 1.0 0.774422 0.981289 0.174274 1.0000\n O O11 1.0 0.7616059999999999 0.09057 0.43591 1.0000\n O O12 1.0 0.761886 0.5891559999999999 0.44661600000000007 1.0000\n O O13 1.0 0.7646270000000001 0.7274739999999997 0.6938830000000001 1.0000\n O O14 1.0 0.7880060000000001 0.202224 0.689864 1.0000\n O O15 1.0 0.7950720000000001 0.32860500000000004 0.9324030000000001 1.0000\n O O16 1.0 0.7716379999999999 0.860366 0.930461 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Sb\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Sb1\"\n_cell_length_a 5.113301\n_cell_length_b 5.88116853\n_cell_length_c 10.47427648\n_cell_angle_alpha 74.56119711\n_cell_angle_beta 76.33723168\n_cell_angle_gamma 74.44210164\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.498015 0.8041149999999999 0.135498 1.0000\n Li Li2 1.0 0.49962300000000004 0.3071670000000001 0.13186 1.0000\n Li Li3 1.0 0.5031649999999999 0.4483340000000001 0.36986 1.0000\n Li Li4 1.0 0.503717 0.932546 0.374126 1.0000\n Li Li5 1.0 0.49839999999999995 0.062954 0.619161 1.0000\n Li Li6 1.0 0.496102 0.569559 0.6197830000000001 1.0000\n Li Li7 1.0 0.499739 0.692812 0.875429 1.0000\n Li Li8 1.0 0.5014240000000001 0.18159000000000003 0.877436 1.0000\n Li Li9 1.0 0.9969150000000004 0.6278199999999999 0.250115 1.0000\n Mn Mn1 1.0 0.005553999999999996 0.993659 0.002013 1.0000\n Mn Mn2 1.0 0.9966499999999997 0.8761860000000001 0.7499910000000001 1.0000\n Co Co1 1.0 0.9999910000000001 0.498807 0.003133 1.0000\n Co Co2 1.0 0.9991790000000003 0.121482 0.24949600000000002 1.0000\n Co Co3 1.0 0.004807000000000004 0.26086 0.488482 1.0000\n Co Co4 1.0 0.9947740000000002 0.750171 0.493316 1.0000\n Co Co5 1.0 0.0008880000000000406 0.376412 0.748863 1.0000\n O O1 1.0 0.239447 0.141823 0.058685 1.0000\n O O2 1.0 0.2181250000000001 0.672935 0.052639 1.0000\n O O3 1.0 0.234701 0.7940730000000001 0.318019 1.0000\n O O4 1.0 0.2350970000000001 0.271468 0.320842 1.0000\n O O5 1.0 0.22539599999999999 0.40694 0.576577 1.0000\n O O6 1.0 0.21945699999999993 0.9019500000000003 0.5746 1.0000\n O O7 1.0 0.22731899999999997 0.018996000000000016 0.818123 1.0000\n O O8 1.0 0.2084559999999999 0.5465470000000001 0.8154430000000001 1.0000\n O O9 1.0 0.775801 0.46111399999999997 0.17310000000000003 1.0000\n O O10 1.0 0.774422 0.981289 0.174274 1.0000\n O O11 1.0 0.7616059999999999 0.09057 0.43591 1.0000\n O O12 1.0 0.761886 0.5891559999999999 0.44661600000000007 1.0000\n O O13 1.0 0.7646270000000001 0.7274739999999997 0.6938830000000001 1.0000\n O O14 1.0 0.7880060000000001 0.202224 0.689864 1.0000\n O O15 1.0 0.7950720000000001 0.32860500000000004 0.9324030000000001 1.0000\n O O16 1.0 0.7716379999999999 0.860366 0.930461 1.0000\n Sb Sb1 1.0 0.629901286 0.8312279819999998 0.5186701659999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc0bddb5-e0bd-40a2-8853-ee388d831681", "mp_id": "mp-2219397", "action_prompt": "Insert a Hs atom in the line between atoms at indices 3 and 5, and the inserted atom must be 3.25 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2MgCr2O8\n_chemical_formula_sum \"Y2 Mg1 Cr2 O8\"\n_cell_length_a 5.04606392\n_cell_length_b 5.149407280000001\n_cell_length_c 7.896295460000001\n_cell_angle_alpha 105.43100437999999\n_cell_angle_beta 105.25056005\n_cell_angle_gamma 100.19807994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.40225429999999995 0.1533932999999999 0.8059075699999998 1.0000\n Y Y2 1.0 0.57957248 0.82835121 0.15828815999999998 1.0000\n Mg Mg1 1.0 0.73513251 0.4812641200000001 0.46537596 1.0000\n Cr Cr1 1.0 0.92888188 0.67934637 0.85841071 1.0000\n Cr Cr2 1.0 0.06659424 0.31518098 0.13184869 1.0000\n O O1 1.0 0.90631381 0.23462024999999992 0.3093959799999999 1.0000\n O O2 1.0 0.72696515 0.94990145 0.92958291 1.0000\n O O3 1.0 0.40491622999999993 0.56978264 0.30869740999999984 1.0000\n O O4 1.0 0.20257315999999986 0.47990575999999985 0.9298666599999996 1.0000\n O O5 1.0 0.80358895 0.5158859 0.05180043999999998 1.0000\n O O6 1.0 0.24805787999999998 0.0341757 0.05123769 1.0000\n O O7 1.0 0.02862517999999988 0.7907235699999999 0.6694778499999998 1.0000\n O O8 1.0 0.6415242299999999 0.3799697399999999 0.6701099799999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2MgCr2O8Hs\n_chemical_formula_sum \"Y2 Mg1 Cr2 O8 Hs1\"\n_cell_length_a 5.04606392\n_cell_length_b 5.149407280000001\n_cell_length_c 7.896295460000001\n_cell_angle_alpha 105.43100437999999\n_cell_angle_beta 105.25056005\n_cell_angle_gamma 100.19807994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.40225429999999995 0.1533932999999999 0.8059075699999998 1.0000\n Y Y2 1.0 0.57957248 0.82835121 0.15828815999999998 1.0000\n Mg Mg1 1.0 0.73513251 0.4812641200000001 0.46537596 1.0000\n Cr Cr1 1.0 0.92888188 0.67934637 0.85841071 1.0000\n Cr Cr2 1.0 0.06659424 0.31518098 0.13184869 1.0000\n O O1 1.0 0.90631381 0.23462024999999992 0.3093959799999999 1.0000\n O O2 1.0 0.72696515 0.94990145 0.92958291 1.0000\n O O3 1.0 0.40491622999999993 0.56978264 0.30869740999999984 1.0000\n O O4 1.0 0.20257315999999986 0.47990575999999985 0.9298666599999996 1.0000\n O O5 1.0 0.80358895 0.5158859 0.05180043999999998 1.0000\n O O6 1.0 0.24805787999999998 0.0341757 0.05123769 1.0000\n O O7 1.0 0.02862517999999988 0.7907235699999999 0.6694778499999998 1.0000\n O O8 1.0 0.6415242299999999 0.3799697399999999 0.6701099799999998 1.0000\n Hs Hs1 1.0 0.91179785101 0.34268869715999994 0.44280655938999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4a1fbff-f377-4b66-8e9e-12564f5bbb38", "mp_id": "mp-1174614", "action_prompt": "Insert a Nh atom in the line between atoms at indices 14 and 8, and the inserted atom must be 1.28 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 5.15001998\n_cell_length_b 7.71852731\n_cell_length_c 7.65829315\n_cell_angle_alpha 64.20479296\n_cell_angle_beta 83.14441006\n_cell_angle_gamma 108.31304287999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5676609999999999 0.070759 0.787738 1.0000\n Li Li2 1.0 0.005464000000000012 0.504224 0.499435 1.0000\n Li Li3 1.0 0.429617 0.936225 0.216318 1.0000\n Li Li4 1.0 0.8654059999999998 0.36329299999999987 0.9310020000000001 1.0000\n Li Li5 1.0 0.2794559999999998 0.781143 0.641971 1.0000\n Li Li6 1.0 0.716927 0.21619300000000002 0.348409 1.0000\n Li Li7 1.0 0.140233 0.631036 0.074653 1.0000\n Li Li8 1.0 0.28353999999999996 0.2864639999999999 0.142328 1.0000\n Mn Mn1 1.0 0.999776 0.001727 0.000599 1.0000\n Mn Mn2 1.0 0.14209000000000002 0.14406700000000003 0.568318 1.0000\n Co Co1 1.0 0.42348 0.427807 0.716935 1.0000\n Co Co2 1.0 0.8706969999999999 0.8602669999999999 0.42724100000000004 1.0000\n Co Co3 1.0 0.7028939999999999 0.7029090000000001 0.86224 1.0000\n Co Co4 1.0 0.563242 0.568054 0.283192 1.0000\n O O1 1.0 0.13092 0.908359 0.81997 1.0000\n O O2 1.0 0.526959 0.31503200000000003 0.544054 1.0000\n O O3 1.0 0.0011449999999999998 0.765179 0.23623700000000003 1.0000\n O O4 1.0 0.38876999999999995 0.180081 0.953385 1.0000\n O O5 1.0 0.85605 0.615368 0.669112 1.0000\n O O6 1.0 0.27232399999999995 0.03929299999999999 0.408076 1.0000\n O O7 1.0 0.718115 0.48355 0.102777 1.0000\n O O8 1.0 0.9933819999999999 0.22833299999999998 0.7562360000000001 1.0000\n O O9 1.0 0.45043799999999995 0.664672 0.46917600000000004 1.0000\n O O10 1.0 0.8561309999999999 0.08500499999999997 0.18123200000000006 1.0000\n O O11 1.0 0.313421 0.542541 0.876094 1.0000\n O O12 1.0 0.7504950000000001 0.968022 0.609506 1.0000\n O O13 1.0 0.1492109999999999 0.38383999999999985 0.337686 1.0000\n O O14 1.0 0.602155 0.8265599999999999 0.03608 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Nh\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Nh1\"\n_cell_length_a 5.15001998\n_cell_length_b 7.71852731\n_cell_length_c 7.65829315\n_cell_angle_alpha 64.20479296\n_cell_angle_beta 83.14441006\n_cell_angle_gamma 108.31304287999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5676609999999999 0.070759 0.787738 1.0000\n Li Li2 1.0 0.005464000000000012 0.504224 0.499435 1.0000\n Li Li3 1.0 0.429617 0.936225 0.216318 1.0000\n Li Li4 1.0 0.8654059999999998 0.36329299999999987 0.9310020000000001 1.0000\n Li Li5 1.0 0.2794559999999998 0.781143 0.641971 1.0000\n Li Li6 1.0 0.716927 0.21619300000000002 0.348409 1.0000\n Li Li7 1.0 0.140233 0.631036 0.074653 1.0000\n Li Li8 1.0 0.28353999999999996 0.2864639999999999 0.142328 1.0000\n Mn Mn1 1.0 0.999776 0.001727 0.000599 1.0000\n Mn Mn2 1.0 0.14209000000000002 0.14406700000000003 0.568318 1.0000\n Co Co1 1.0 0.42348 0.427807 0.716935 1.0000\n Co Co2 1.0 0.8706969999999999 0.8602669999999999 0.42724100000000004 1.0000\n Co Co3 1.0 0.7028939999999999 0.7029090000000001 0.86224 1.0000\n Co Co4 1.0 0.563242 0.568054 0.283192 1.0000\n O O1 1.0 0.13092 0.908359 0.81997 1.0000\n O O2 1.0 0.526959 0.31503200000000003 0.544054 1.0000\n O O3 1.0 0.0011449999999999998 0.765179 0.23623700000000003 1.0000\n O O4 1.0 0.38876999999999995 0.180081 0.953385 1.0000\n O O5 1.0 0.85605 0.615368 0.669112 1.0000\n O O6 1.0 0.27232399999999995 0.03929299999999999 0.408076 1.0000\n O O7 1.0 0.718115 0.48355 0.102777 1.0000\n O O8 1.0 0.9933819999999999 0.22833299999999998 0.7562360000000001 1.0000\n O O9 1.0 0.45043799999999995 0.664672 0.46917600000000004 1.0000\n O O10 1.0 0.8561309999999999 0.08500499999999997 0.18123200000000006 1.0000\n O O11 1.0 0.313421 0.542541 0.876094 1.0000\n O O12 1.0 0.7504950000000001 0.968022 0.609506 1.0000\n O O13 1.0 0.1492109999999999 0.38383999999999985 0.337686 1.0000\n O O14 1.0 0.602155 0.8265599999999999 0.03608 1.0000\n Nh Nh1 1.0 0.21867445600000002 0.816789168 0.737213529 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6665242-589b-477c-a00a-dea6f3ae3c52", "mp_id": "mp-766542", "action_prompt": "Insert a Gd atom in the line between atoms at indices 24 and 7, and the inserted atom must be 0.88 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16\n_chemical_formula_sum \"Li4 Fe4 Si4 O16\"\n_cell_length_a 5.101228\n_cell_length_b 6.381028\n_cell_length_c 10.84451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17345100000000002 0.710216 0.17141 1.0000\n Li Li2 1.0 0.32654900000000003 0.710216 0.67141 1.0000\n Li Li3 1.0 0.6734510000000001 0.21021599999999996 0.32858999999999994 1.0000\n Li Li4 1.0 0.826549 0.21021599999999996 0.82859 1.0000\n Fe Fe1 1.0 0.17579000000000003 0.961471 0.41537399999999997 1.0000\n Fe Fe2 1.0 0.32421 0.961471 0.9153739999999999 1.0000\n Fe Fe3 1.0 0.67579 0.461471 0.084626 1.0000\n Fe Fe4 1.0 0.82421 0.461471 0.584626 1.0000\n Si Si1 1.0 0.171607 0.20776899999999998 0.164881 1.0000\n Si Si2 1.0 0.328393 0.20776899999999998 0.664881 1.0000\n Si Si3 1.0 0.6716070000000001 0.707769 0.335119 1.0000\n Si Si4 1.0 0.828393 0.707769 0.8351189999999998 1.0000\n O O1 1.0 0.148767 0.737307 0.836146 1.0000\n O O2 1.0 0.219647 0.179568 0.8073279999999999 1.0000\n O O3 1.0 0.19054500000000002 0.42243 0.609105 1.0000\n O O4 1.0 0.243657 0.9956499999999999 0.084027 1.0000\n O O5 1.0 0.256343 0.9956499999999999 0.584027 1.0000\n O O6 1.0 0.309455 0.42243 0.10910499999999998 1.0000\n O O7 1.0 0.2803530000000001 0.179568 0.307328 1.0000\n O O8 1.0 0.351233 0.737307 0.336146 1.0000\n O O9 1.0 0.648767 0.237307 0.663854 1.0000\n O O10 1.0 0.719647 0.6795679999999997 0.692672 1.0000\n O O11 1.0 0.690545 0.92243 0.890895 1.0000\n O O12 1.0 0.743657 0.49564999999999987 0.4159729999999999 1.0000\n O O13 1.0 0.7563430000000002 0.49564999999999987 0.915973 1.0000\n O O14 1.0 0.809455 0.92243 0.39089499999999994 1.0000\n O O15 1.0 0.780353 0.6795679999999997 0.192672 1.0000\n O O16 1.0 0.851233 0.237307 0.163854 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16Gd\n_chemical_formula_sum \"Li4 Fe4 Si4 O16 Gd1\"\n_cell_length_a 5.101228\n_cell_length_b 6.381028\n_cell_length_c 10.84451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17345100000000002 0.710216 0.17141 1.0000\n Li Li2 1.0 0.32654900000000003 0.710216 0.67141 1.0000\n Li Li3 1.0 0.6734510000000001 0.21021599999999996 0.32858999999999994 1.0000\n Li Li4 1.0 0.826549 0.21021599999999996 0.82859 1.0000\n Fe Fe1 1.0 0.17579000000000003 0.961471 0.41537399999999997 1.0000\n Fe Fe2 1.0 0.32421 0.961471 0.9153739999999999 1.0000\n Fe Fe3 1.0 0.67579 0.461471 0.084626 1.0000\n Fe Fe4 1.0 0.82421 0.461471 0.584626 1.0000\n Si Si1 1.0 0.171607 0.20776899999999998 0.164881 1.0000\n Si Si2 1.0 0.328393 0.20776899999999998 0.664881 1.0000\n Si Si3 1.0 0.6716070000000001 0.707769 0.335119 1.0000\n Si Si4 1.0 0.828393 0.707769 0.8351189999999998 1.0000\n O O1 1.0 0.148767 0.737307 0.836146 1.0000\n O O2 1.0 0.219647 0.179568 0.8073279999999999 1.0000\n O O3 1.0 0.19054500000000002 0.42243 0.609105 1.0000\n O O4 1.0 0.243657 0.9956499999999999 0.084027 1.0000\n O O5 1.0 0.256343 0.9956499999999999 0.584027 1.0000\n O O6 1.0 0.309455 0.42243 0.10910499999999998 1.0000\n O O7 1.0 0.2803530000000001 0.179568 0.307328 1.0000\n O O8 1.0 0.351233 0.737307 0.336146 1.0000\n O O9 1.0 0.648767 0.237307 0.663854 1.0000\n O O10 1.0 0.719647 0.6795679999999997 0.692672 1.0000\n O O11 1.0 0.690545 0.92243 0.890895 1.0000\n O O12 1.0 0.743657 0.49564999999999987 0.4159729999999999 1.0000\n O O13 1.0 0.7563430000000002 0.49564999999999987 0.915973 1.0000\n O O14 1.0 0.809455 0.92243 0.39089499999999994 1.0000\n O O15 1.0 0.780353 0.6795679999999997 0.192672 1.0000\n O O16 1.0 0.851233 0.237307 0.163854 1.0000\n Gd Gd1 1.0 0.7729025480000001 0.4873103239999999 0.8351243319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59668113-8c97-46d1-9f3a-5c95b2c90765", "mp_id": "mp-1219949", "action_prompt": "Insert a Ho atom in the line between atoms at indices 8 and 12, and the inserted atom must be 5.03 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2AlFe16\n_chemical_formula_sum \"Pr2 Al1 Fe16\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2AlFe16Ho\n_chemical_formula_sum \"Pr2 Al1 Fe16 Ho1\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n Ho Ho1 1.0 0.334471534 0.386952884 0.7420902619999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0150a7f6-f636-40d4-a644-d13ee6ef6dfa", "mp_id": "mp-7998", "action_prompt": "Insert a Hf atom in the line between atoms at indices 11 and 14, and the inserted atom must be 2.47 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ge4O10\n_chemical_formula_sum \"Li4 Ge4 O10\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ge4O10Hf\n_chemical_formula_sum \"Li4 Ge4 O10 Hf1\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n Hf Hf1 1.0 0.24487157376000007 0.4080361896 0.46270239816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d39fa5dd-b8a5-4219-ba62-d73b0542e29a", "mp_id": "mp-1103868", "action_prompt": "Insert a Rh atom in the line between atoms at indices 0 and 13, and the inserted atom must be 2.99 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnRe2O12\n_chemical_formula_sum \"Zn1 Re2 O12\"\n_cell_length_a 6.039789\n_cell_length_b 7.14870953\n_cell_length_c 7.26398357\n_cell_angle_alpha 114.88776908999999\n_cell_angle_beta 85.61737039\n_cell_angle_gamma 113.32795483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Re Re1 1.0 0.08027799999999997 0.36737500000000006 0.670107 1.0000\n Re Re2 1.0 0.919722 0.632625 0.329893 1.0000\n O O1 1.0 0.766145 0.263624 0.688209 1.0000\n O O2 1.0 0.233855 0.7363759999999999 0.311791 1.0000\n O O3 1.0 0.5423080000000001 0.9477840000000002 0.716077 1.0000\n O O4 1.0 0.45769199999999993 0.052216000000000005 0.283923 1.0000\n O O5 1.0 0.13231999999999994 0.3453639999999999 0.4229399999999999 1.0000\n O O6 1.0 0.8676799999999999 0.654636 0.57706 1.0000\n O O7 1.0 0.222103 0.656025 0.857618 1.0000\n O O8 1.0 0.777897 0.343975 0.142382 1.0000\n O O9 1.0 0.635461 0.766839 0.892936 1.0000\n O O10 1.0 0.364539 0.233161 0.107064 1.0000\n O O11 1.0 0.197327 0.204885 0.718931 1.0000\n O O12 1.0 0.802673 0.795115 0.281069 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnRe2O12Rh\n_chemical_formula_sum \"Zn1 Re2 O12 Rh1\"\n_cell_length_a 6.039789\n_cell_length_b 7.14870953\n_cell_length_c 7.26398357\n_cell_angle_alpha 114.88776908999999\n_cell_angle_beta 85.61737039\n_cell_angle_gamma 113.32795483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Re Re1 1.0 0.08027799999999997 0.36737500000000006 0.670107 1.0000\n Re Re2 1.0 0.919722 0.632625 0.329893 1.0000\n O O1 1.0 0.766145 0.263624 0.688209 1.0000\n O O2 1.0 0.233855 0.7363759999999999 0.311791 1.0000\n O O3 1.0 0.5423080000000001 0.9477840000000002 0.716077 1.0000\n O O4 1.0 0.45769199999999993 0.052216000000000005 0.283923 1.0000\n O O5 1.0 0.13231999999999994 0.3453639999999999 0.4229399999999999 1.0000\n O O6 1.0 0.8676799999999999 0.654636 0.57706 1.0000\n O O7 1.0 0.222103 0.656025 0.857618 1.0000\n O O8 1.0 0.777897 0.343975 0.142382 1.0000\n O O9 1.0 0.635461 0.766839 0.892936 1.0000\n O O10 1.0 0.364539 0.233161 0.107064 1.0000\n O O11 1.0 0.197327 0.204885 0.718931 1.0000\n O O12 1.0 0.802673 0.795115 0.281069 1.0000\n Rh Rh1 1.0 0.32566035199999993 0.11801375999999997 0.4141042559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efb41529-4132-4b85-af6c-ef5f3c23d307", "mp_id": "mp-1104546", "action_prompt": "Insert a Nd atom in the line between atoms at indices 13 and 2, and the inserted atom must be 1.22 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2B6Mo6\n_chemical_formula_sum \"Co2 B6 Mo6\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2B6Mo6Nd\n_chemical_formula_sum \"Co2 B6 Mo6 Nd1\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n Nd Nd1 1.0 0.5986301720500001 0.19726111236000007 0.66636650412 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ffb9a30-abc8-4fe7-92c8-778babbf7207", "mp_id": "mp-560937", "action_prompt": "Insert a Au atom in the line between atoms at indices 31 and 26, and the inserted atom must be 2.80 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Si6Sn2O18F2\n_chemical_formula_sum \"Na6 Si6 Sn2 O18 F2\"\n_cell_length_a 8.75381785\n_cell_length_b 8.75381785\n_cell_length_c 6.52107054\n_cell_angle_alpha 77.06337995\n_cell_angle_beta 77.06337995\n_cell_angle_gamma 105.87606228000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5116968700000001 0.5116968700000001 0.73719141 1.0000\n Na Na2 1.0 0.12248185000000002 0.39402717000000004 0.07849177 1.0000\n Na Na3 1.0 0.39402717 0.12248185000000002 0.07849177 1.0000\n Na Na4 1.0 0.48830313 0.48830313 0.26280859 1.0000\n Na Na5 1.0 0.8775181499999999 0.60597283 0.92150823 1.0000\n Na Na6 1.0 0.60597283 0.87751815 0.92150823 1.0000\n Si Si1 1.0 0.6875388199999998 0.9083605500000003 0.39917025 1.0000\n Si Si2 1.0 0.09163944999999994 0.31246117999999995 0.6008297500000002 1.0000\n Si Si3 1.0 0.3124611799999999 0.09163944999999997 0.6008297500000002 1.0000\n Si Si4 1.0 0.78542743 0.21457257 0.0 1.0000\n Si Si5 1.0 0.21457257 0.78542743 0.0 1.0000\n Si Si6 1.0 0.9083605499999995 0.68753882 0.39917025 1.0000\n Sn Sn1 1.0 0.72327878 0.27672121999999993 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.27672121999999993 0.7232787800000002 0.49999999999999994 1.0000\n O O1 1.0 0.32891682 0.7737785 0.16107403 1.0000\n O O2 1.0 0.27513219999999994 0.98251078 0.8590960500000001 1.0000\n O O3 1.0 0.9825107799999999 0.2751322000000001 0.8590960500000001 1.0000\n O O4 1.0 0.7248678 0.01748922 0.14090395 1.0000\n O O5 1.0 0.6741897 0.025846710000000005 0.55587318 1.0000\n O O6 1.0 0.2262214999999999 0.67108318 0.83892597 1.0000\n O O7 1.0 0.478536 0.25211306 0.53569424 1.0000\n O O8 1.0 0.25211306 0.478536 0.53569424 1.0000\n O O9 1.0 0.74788694 0.521464 0.46430576000000007 1.0000\n O O10 1.0 0.7737785 0.32891682 0.16107403 1.0000\n O O11 1.0 0.3258102999999999 0.97415329 0.44412682 1.0000\n O O12 1.0 0.15656241 0.15656241 0.5919506000000001 1.0000\n O O13 1.0 0.9741532899999993 0.32581030000000005 0.44412682 1.0000\n O O14 1.0 0.521464 0.74788694 0.46430576000000007 1.0000\n O O15 1.0 0.025846710000000057 0.6741897000000002 0.55587318 1.0000\n O O16 1.0 0.67108318 0.22622149999999996 0.83892597 1.0000\n O O17 1.0 0.017489219999999975 0.7248678 0.14090395 1.0000\n O O18 1.0 0.8434375899999998 0.8434375900000003 0.4080494 1.0000\n F F1 1.0 0.35082644 0.3508264400000001 0.06950217000000002 1.0000\n F F2 1.0 0.64917356 0.64917356 0.9304978300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Si6Sn2O18F2Au\n_chemical_formula_sum \"Na6 Si6 Sn2 O18 F2 Au1\"\n_cell_length_a 8.75381785\n_cell_length_b 8.75381785\n_cell_length_c 6.52107054\n_cell_angle_alpha 77.06337995\n_cell_angle_beta 77.06337995\n_cell_angle_gamma 105.87606228000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.5116968700000001 0.5116968700000001 0.73719141 1.0000\n Na Na2 1.0 0.12248185000000002 0.39402717000000004 0.07849177 1.0000\n Na Na3 1.0 0.39402717 0.12248185000000002 0.07849177 1.0000\n Na Na4 1.0 0.48830313 0.48830313 0.26280859 1.0000\n Na Na5 1.0 0.8775181499999999 0.60597283 0.92150823 1.0000\n Na Na6 1.0 0.60597283 0.87751815 0.92150823 1.0000\n Si Si1 1.0 0.6875388199999998 0.9083605500000003 0.39917025 1.0000\n Si Si2 1.0 0.09163944999999994 0.31246117999999995 0.6008297500000002 1.0000\n Si Si3 1.0 0.3124611799999999 0.09163944999999997 0.6008297500000002 1.0000\n Si Si4 1.0 0.78542743 0.21457257 0.0 1.0000\n Si Si5 1.0 0.21457257 0.78542743 0.0 1.0000\n Si Si6 1.0 0.9083605499999995 0.68753882 0.39917025 1.0000\n Sn Sn1 1.0 0.72327878 0.27672121999999993 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.27672121999999993 0.7232787800000002 0.49999999999999994 1.0000\n O O1 1.0 0.32891682 0.7737785 0.16107403 1.0000\n O O2 1.0 0.27513219999999994 0.98251078 0.8590960500000001 1.0000\n O O3 1.0 0.9825107799999999 0.2751322000000001 0.8590960500000001 1.0000\n O O4 1.0 0.7248678 0.01748922 0.14090395 1.0000\n O O5 1.0 0.6741897 0.025846710000000005 0.55587318 1.0000\n O O6 1.0 0.2262214999999999 0.67108318 0.83892597 1.0000\n O O7 1.0 0.478536 0.25211306 0.53569424 1.0000\n O O8 1.0 0.25211306 0.478536 0.53569424 1.0000\n O O9 1.0 0.74788694 0.521464 0.46430576000000007 1.0000\n O O10 1.0 0.7737785 0.32891682 0.16107403 1.0000\n O O11 1.0 0.3258102999999999 0.97415329 0.44412682 1.0000\n O O12 1.0 0.15656241 0.15656241 0.5919506000000001 1.0000\n O O13 1.0 0.9741532899999993 0.32581030000000005 0.44412682 1.0000\n O O14 1.0 0.521464 0.74788694 0.46430576000000007 1.0000\n O O15 1.0 0.025846710000000057 0.6741897000000002 0.55587318 1.0000\n O O16 1.0 0.67108318 0.22622149999999996 0.83892597 1.0000\n O O17 1.0 0.017489219999999975 0.7248678 0.14090395 1.0000\n O O18 1.0 0.8434375899999998 0.8434375900000003 0.4080494 1.0000\n F F1 1.0 0.35082644 0.3508264400000001 0.06950217000000002 1.0000\n F F2 1.0 0.64917356 0.64917356 0.9304978300000002 1.0000\n Au Au1 1.0 0.9175533918999996 0.5499429165700002 0.42850529714 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39424e35-f96e-4909-a6f7-13782578f12e", "mp_id": "mp-862697", "action_prompt": "Insert a Mo atom in the line between atoms at indices 0 and 5, and the inserted atom must be 3.39 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Mg2Ge4\n_chemical_formula_sum \"Er4 Mg2 Ge4\"\n_cell_length_a 4.17537634\n_cell_length_b 7.18786542\n_cell_length_c 7.18786542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.4999999999999999 0.17739252 0.67739252 1.0000\n Er Er2 1.0 0.4999999999999999 0.82260748 0.32260748000000006 1.0000\n Er Er3 1.0 0.4999999999999999 0.32260748000000006 0.17739252 1.0000\n Er Er4 1.0 0.4999999999999999 0.67739252 0.82260748 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.0 0.37653591 0.87653591 1.0000\n Ge Ge2 1.0 0.0 0.62346409 0.12346409 1.0000\n Ge Ge3 1.0 0.0 0.12346409 0.37653591 1.0000\n Ge Ge4 1.0 0.0 0.87653591 0.62346409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Mg2Ge4Mo\n_chemical_formula_sum \"Er4 Mg2 Ge4 Mo1\"\n_cell_length_a 4.17537634\n_cell_length_b 7.18786542\n_cell_length_c 7.18786542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.4999999999999999 0.17739252 0.67739252 1.0000\n Er Er2 1.0 0.4999999999999999 0.82260748 0.32260748000000006 1.0000\n Er Er3 1.0 0.4999999999999999 0.32260748000000006 0.17739252 1.0000\n Er Er4 1.0 0.4999999999999999 0.67739252 0.82260748 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.0 0.37653591 0.87653591 1.0000\n Ge Ge2 1.0 0.0 0.62346409 0.12346409 1.0000\n Ge Ge3 1.0 0.0 0.12346409 0.37653591 1.0000\n Ge Ge4 1.0 0.0 0.87653591 0.62346409 1.0000\n Mo Mo1 1.0 0.18899999999999997 0.06705437256 0.25605437256 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9bf17ac3-d22c-4bb6-9afa-be11ec8ae2a1", "mp_id": "mp-34578", "action_prompt": "Insert a Na atom in the line between atoms at indices 20 and 23, and the inserted atom must be 1.37 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y6F34\n_chemical_formula_sum \"Ba8 Y6 F34\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y6F34Na\n_chemical_formula_sum \"Ba8 Y6 F34 Na1\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n Na Na1 1.0 0.7096849000099998 0.8931905225100001 0.60049409401 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6180214b-ba8f-45a9-9f08-deecf59fecfc", "mp_id": "mp-1111088", "action_prompt": "Insert a Fl atom in the line between atoms at indices 0 and 8, and the inserted atom must be 2.32 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2AlAuF6\n_chemical_formula_sum \"Na2 Al1 Au1 F6\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2AlAuF6Fl\n_chemical_formula_sum \"Na2 Al1 Au1 F6 Fl1\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n Fl Fl1 1.0 0.7774409589999998 0.33905904099999995 0.777440959 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdfc6e72-9f3d-49d5-bbfa-6665d8330f50", "mp_id": "mp-1210476", "action_prompt": "Insert a V atom in the line between atoms at indices 38 and 63, and the inserted atom must be 2.72 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np2H32C6N8O22\n_chemical_formula_sum \"Np2 H32 C6 N8 O22\"\n_cell_length_a 7.30527333\n_cell_length_b 7.305273330000001\n_cell_length_c 13.02708929\n_cell_angle_alpha 87.43786131\n_cell_angle_beta 87.43786131\n_cell_angle_gamma 78.98552145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.19272799999999995 0.8072720000000003 0.75 1.0000\n Np Np2 1.0 0.8072719999999998 0.19272800000000004 0.25 1.0000\n H H1 1.0 0.37858800000000004 0.704408 0.526394 1.0000\n H H2 1.0 0.621412 0.295592 0.4736059999999999 1.0000\n H H3 1.0 0.29559199999999997 0.6214120000000003 0.9736059999999997 1.0000\n H H4 1.0 0.704408 0.378588 0.026393999999999997 1.0000\n H H5 1.0 0.6468050000000001 0.13517200000000004 0.8339999999999999 1.0000\n H H6 1.0 0.3531949999999999 0.8648280000000004 0.166 1.0000\n H H7 1.0 0.8648279999999999 0.35319500000000015 0.666 1.0000\n H H8 1.0 0.13517199999999996 0.6468050000000002 0.334 1.0000\n H H9 1.0 0.34310499999999977 0.9109080000000003 0.460795 1.0000\n H H10 1.0 0.656895 0.08909200000000007 0.539205 1.0000\n H H11 1.0 0.08909199999999999 0.6568950000000001 0.039205 1.0000\n H H12 1.0 0.910908 0.34310500000000016 0.9607949999999998 1.0000\n H H13 1.0 0.5276549999999997 0.9581430000000001 0.860673 1.0000\n H H14 1.0 0.47234499999999985 0.041857 0.139327 1.0000\n H H15 1.0 0.04185699999999996 0.4723450000000002 0.6393269999999999 1.0000\n H H16 1.0 0.958143 0.527655 0.36067299999999997 1.0000\n H H17 1.0 0.7392160000000001 0.9431960000000005 0.9108389999999997 1.0000\n H H18 1.0 0.26078400000000007 0.05680400000000002 0.089161 1.0000\n H H19 1.0 0.05680399999999999 0.26078400000000007 0.589161 1.0000\n H H20 1.0 0.9431960000000001 0.739216 0.4108389999999999 1.0000\n H H21 1.0 0.726365 0.935759 0.781488 1.0000\n H H22 1.0 0.27363499999999996 0.06424100000000002 0.218512 1.0000\n H H23 1.0 0.064241 0.27363500000000013 0.7185119999999998 1.0000\n H H24 1.0 0.9357589999999999 0.7263650000000001 0.281488 1.0000\n H H25 1.0 0.4367719999999999 0.19837800000000005 0.510157 1.0000\n H H26 1.0 0.5632279999999998 0.8016220000000003 0.489843 1.0000\n H H27 1.0 0.801622 0.5632280000000001 0.9898429999999998 1.0000\n H H28 1.0 0.19837799999999992 0.43677200000000016 0.010157 1.0000\n H H29 1.0 0.71045 0.44897600000000015 0.900501 1.0000\n H H30 1.0 0.28955 0.551024 0.09949899999999998 1.0000\n H H31 1.0 0.551024 0.28955000000000014 0.599499 1.0000\n H H32 1.0 0.44897599999999993 0.7104500000000001 0.4005009999999999 1.0000\n C C1 1.0 0.15652900000000003 0.08112699999999999 0.907755 1.0000\n C C2 1.0 0.8434709999999999 0.918873 0.092245 1.0000\n C C3 1.0 0.9188729999999996 0.843471 0.592245 1.0000\n C C4 1.0 0.081127 0.15652900000000008 0.407755 1.0000\n C C5 1.0 0.5036820000000001 0.49631800000000015 0.75 1.0000\n C C6 1.0 0.496318 0.503682 0.25 1.0000\n N N1 1.0 0.658871 0.992304 0.8476309999999999 1.0000\n N N2 1.0 0.341129 0.0076960000000000015 0.152369 1.0000\n N N3 1.0 0.0076959999999999425 0.3411290000000003 0.652369 1.0000\n N N4 1.0 0.9923039999999997 0.6588710000000003 0.347631 1.0000\n N N5 1.0 0.566241 0.21902800000000008 0.531526 1.0000\n N N6 1.0 0.433759 0.780972 0.468474 1.0000\n N N7 1.0 0.780972 0.433759 0.968474 1.0000\n N N8 1.0 0.21902800000000003 0.566241 0.031526 1.0000\n O O1 1.0 0.3375369999999999 0.948901 0.6785349999999998 1.0000\n O O2 1.0 0.6624629999999997 0.051099000000000006 0.32146499999999995 1.0000\n O O3 1.0 0.05109899999999998 0.6624630000000004 0.821465 1.0000\n O O4 1.0 0.948901 0.337537 0.178535 1.0000\n O O5 1.0 0.2883389999999999 0.9317140000000002 0.907777 1.0000\n O O6 1.0 0.7116609999999998 0.06828600000000004 0.092223 1.0000\n O O7 1.0 0.06828599999999996 0.7116610000000001 0.592223 1.0000\n O O8 1.0 0.931714 0.2883390000000002 0.407777 1.0000\n O O9 1.0 0.199123 0.138019 0.47869899999999993 1.0000\n O O10 1.0 0.8008769999999997 0.8619810000000002 0.521301 1.0000\n O O11 1.0 0.861981 0.800877 0.021301 1.0000\n O O12 1.0 0.13801900000000003 0.199123 0.9786989999999998 1.0000\n O O13 1.0 0.09924999999999999 0.043926 0.331685 1.0000\n O O14 1.0 0.9007500000000002 0.956074 0.668315 1.0000\n O O15 1.0 0.956074 0.9007500000000002 0.168315 1.0000\n O O16 1.0 0.04392600000000001 0.09924999999999999 0.831685 1.0000\n O O17 1.0 0.4631879999999999 0.6049590000000004 0.828174 1.0000\n O O18 1.0 0.536812 0.395041 0.171826 1.0000\n O O19 1.0 0.395041 0.536812 0.671826 1.0000\n O O20 1.0 0.6049589999999998 0.46318800000000016 0.328174 1.0000\n O O21 1.0 0.6412739999999999 0.35872600000000016 0.75 1.0000\n O O22 1.0 0.3587259999999999 0.6412740000000003 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np2H32C6N8O22V\n_chemical_formula_sum \"Np2 H32 C6 N8 O22 V1\"\n_cell_length_a 7.30527333\n_cell_length_b 7.305273330000001\n_cell_length_c 13.02708929\n_cell_angle_alpha 87.43786131\n_cell_angle_beta 87.43786131\n_cell_angle_gamma 78.98552145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.19272799999999995 0.8072720000000003 0.75 1.0000\n Np Np2 1.0 0.8072719999999998 0.19272800000000004 0.25 1.0000\n H H1 1.0 0.37858800000000004 0.704408 0.526394 1.0000\n H H2 1.0 0.621412 0.295592 0.4736059999999999 1.0000\n H H3 1.0 0.29559199999999997 0.6214120000000003 0.9736059999999997 1.0000\n H H4 1.0 0.704408 0.378588 0.026393999999999997 1.0000\n H H5 1.0 0.6468050000000001 0.13517200000000004 0.8339999999999999 1.0000\n H H6 1.0 0.3531949999999999 0.8648280000000004 0.166 1.0000\n H H7 1.0 0.8648279999999999 0.35319500000000015 0.666 1.0000\n H H8 1.0 0.13517199999999996 0.6468050000000002 0.334 1.0000\n H H9 1.0 0.34310499999999977 0.9109080000000003 0.460795 1.0000\n H H10 1.0 0.656895 0.08909200000000007 0.539205 1.0000\n H H11 1.0 0.08909199999999999 0.6568950000000001 0.039205 1.0000\n H H12 1.0 0.910908 0.34310500000000016 0.9607949999999998 1.0000\n H H13 1.0 0.5276549999999997 0.9581430000000001 0.860673 1.0000\n H H14 1.0 0.47234499999999985 0.041857 0.139327 1.0000\n H H15 1.0 0.04185699999999996 0.4723450000000002 0.6393269999999999 1.0000\n H H16 1.0 0.958143 0.527655 0.36067299999999997 1.0000\n H H17 1.0 0.7392160000000001 0.9431960000000005 0.9108389999999997 1.0000\n H H18 1.0 0.26078400000000007 0.05680400000000002 0.089161 1.0000\n H H19 1.0 0.05680399999999999 0.26078400000000007 0.589161 1.0000\n H H20 1.0 0.9431960000000001 0.739216 0.4108389999999999 1.0000\n H H21 1.0 0.726365 0.935759 0.781488 1.0000\n H H22 1.0 0.27363499999999996 0.06424100000000002 0.218512 1.0000\n H H23 1.0 0.064241 0.27363500000000013 0.7185119999999998 1.0000\n H H24 1.0 0.9357589999999999 0.7263650000000001 0.281488 1.0000\n H H25 1.0 0.4367719999999999 0.19837800000000005 0.510157 1.0000\n H H26 1.0 0.5632279999999998 0.8016220000000003 0.489843 1.0000\n H H27 1.0 0.801622 0.5632280000000001 0.9898429999999998 1.0000\n H H28 1.0 0.19837799999999992 0.43677200000000016 0.010157 1.0000\n H H29 1.0 0.71045 0.44897600000000015 0.900501 1.0000\n H H30 1.0 0.28955 0.551024 0.09949899999999998 1.0000\n H H31 1.0 0.551024 0.28955000000000014 0.599499 1.0000\n H H32 1.0 0.44897599999999993 0.7104500000000001 0.4005009999999999 1.0000\n C C1 1.0 0.15652900000000003 0.08112699999999999 0.907755 1.0000\n C C2 1.0 0.8434709999999999 0.918873 0.092245 1.0000\n C C3 1.0 0.9188729999999996 0.843471 0.592245 1.0000\n C C4 1.0 0.081127 0.15652900000000008 0.407755 1.0000\n C C5 1.0 0.5036820000000001 0.49631800000000015 0.75 1.0000\n C C6 1.0 0.496318 0.503682 0.25 1.0000\n N N1 1.0 0.658871 0.992304 0.8476309999999999 1.0000\n N N2 1.0 0.341129 0.0076960000000000015 0.152369 1.0000\n N N3 1.0 0.0076959999999999425 0.3411290000000003 0.652369 1.0000\n N N4 1.0 0.9923039999999997 0.6588710000000003 0.347631 1.0000\n N N5 1.0 0.566241 0.21902800000000008 0.531526 1.0000\n N N6 1.0 0.433759 0.780972 0.468474 1.0000\n N N7 1.0 0.780972 0.433759 0.968474 1.0000\n N N8 1.0 0.21902800000000003 0.566241 0.031526 1.0000\n O O1 1.0 0.3375369999999999 0.948901 0.6785349999999998 1.0000\n O O2 1.0 0.6624629999999997 0.051099000000000006 0.32146499999999995 1.0000\n O O3 1.0 0.05109899999999998 0.6624630000000004 0.821465 1.0000\n O O4 1.0 0.948901 0.337537 0.178535 1.0000\n O O5 1.0 0.2883389999999999 0.9317140000000002 0.907777 1.0000\n O O6 1.0 0.7116609999999998 0.06828600000000004 0.092223 1.0000\n O O7 1.0 0.06828599999999996 0.7116610000000001 0.592223 1.0000\n O O8 1.0 0.931714 0.2883390000000002 0.407777 1.0000\n O O9 1.0 0.199123 0.138019 0.47869899999999993 1.0000\n O O10 1.0 0.8008769999999997 0.8619810000000002 0.521301 1.0000\n O O11 1.0 0.861981 0.800877 0.021301 1.0000\n O O12 1.0 0.13801900000000003 0.199123 0.9786989999999998 1.0000\n O O13 1.0 0.09924999999999999 0.043926 0.331685 1.0000\n O O14 1.0 0.9007500000000002 0.956074 0.668315 1.0000\n O O15 1.0 0.956074 0.9007500000000002 0.168315 1.0000\n O O16 1.0 0.04392600000000001 0.09924999999999999 0.831685 1.0000\n O O17 1.0 0.4631879999999999 0.6049590000000004 0.828174 1.0000\n O O18 1.0 0.536812 0.395041 0.171826 1.0000\n O O19 1.0 0.395041 0.536812 0.671826 1.0000\n O O20 1.0 0.6049589999999998 0.46318800000000016 0.328174 1.0000\n O O21 1.0 0.6412739999999999 0.35872600000000016 0.75 1.0000\n O O22 1.0 0.3587259999999999 0.6412740000000003 0.25 1.0000\n V V1 1.0 0.24851741999999996 0.27594526 0.795335175 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "88763daf-19c0-42e0-bbb1-c84c5b0fdce7", "mp_id": "mp-1197555", "action_prompt": "Insert a Og atom in the line between atoms at indices 41 and 30, and the inserted atom must be 6.97 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al4Si8O28\n_chemical_formula_sum \"Ca2 Al4 Si8 O28\"\n_cell_length_a 10.03255162\n_cell_length_b 10.03255162\n_cell_length_c 7.582514060000001\n_cell_angle_alpha 74.39628326\n_cell_angle_beta 74.39628326\n_cell_angle_gamma 83.1367042\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.259347 0.259347 0.7529020000000002 1.0000\n Ca Ca2 1.0 0.751907 0.7519070000000001 0.230623 1.0000\n Al Al1 1.0 0.9407739999999999 0.32630999999999993 0.7506490000000002 1.0000\n Al Al2 1.0 0.32631 0.940774 0.7506490000000002 1.0000\n Al Al3 1.0 0.68328 0.068616 0.220547 1.0000\n Al Al4 1.0 0.068616 0.68328 0.220547 1.0000\n Si Si1 1.0 0.12643099999999996 0.360346 0.330459 1.0000\n Si Si2 1.0 0.36034600000000006 0.126431 0.330459 1.0000\n Si Si3 1.0 0.967797 0.20257800000000004 0.161699 1.0000\n Si Si4 1.0 0.2025780000000001 0.9677970000000001 0.161699 1.0000\n Si Si5 1.0 0.8045220000000001 0.039303000000000005 0.810539 1.0000\n Si Si6 1.0 0.039303 0.8045220000000001 0.810539 1.0000\n Si Si7 1.0 0.6471550000000001 0.882014 0.6449060000000001 1.0000\n Si Si8 1.0 0.882014 0.647155 0.6449060000000001 1.0000\n O O1 1.0 0.26778199999999996 0.267782 0.258957 1.0000\n O O2 1.0 0.09526000000000003 0.338594 0.560171 1.0000\n O O3 1.0 0.33859400000000006 0.09525999999999998 0.560171 1.0000\n O O4 1.0 0.03135899999999992 0.27243799999999996 0.9349110000000004 1.0000\n O O5 1.0 0.27243799999999996 0.03135899999999994 0.9349110000000004 1.0000\n O O6 1.0 0.995573 0.304023 0.2842170000000001 1.0000\n O O7 1.0 0.304023 0.995573 0.2842170000000001 1.0000\n O O8 1.0 0.854611 0.48741999999999985 0.7475850000000004 1.0000\n O O9 1.0 0.48741999999999985 0.8546110000000001 0.7475850000000004 1.0000\n O O10 1.0 0.05367700000000001 0.05367700000000001 0.217907 1.0000\n O O11 1.0 0.8328940000000001 0.200225 0.762695 1.0000\n O O12 1.0 0.200225 0.832894 0.762695 1.0000\n O O13 1.0 0.8059990000000001 0.18061000000000002 0.205422 1.0000\n O O14 1.0 0.18061000000000002 0.805999 0.205422 1.0000\n O O15 1.0 0.9486889999999999 0.9486890000000001 0.747435 1.0000\n O O16 1.0 0.7403990000000004 0.976709 0.039096000000000006 1.0000\n O O17 1.0 0.976709 0.740399 0.039096000000000006 1.0000\n O O18 1.0 0.693932 0.014350999999999997 0.699357 1.0000\n O O19 1.0 0.014350999999999987 0.6939320000000002 0.699357 1.0000\n O O20 1.0 0.520093 0.14857 0.219631 1.0000\n O O21 1.0 0.14857000000000006 0.520093 0.219631 1.0000\n O O22 1.0 0.675809 0.9166619999999999 0.41356400000000015 1.0000\n O O23 1.0 0.916662 0.675809 0.41356400000000015 1.0000\n O O24 1.0 0.742779 0.742779 0.715721 1.0000\n O O25 1.0 0.7372330000000001 0.506735 0.220956 1.0000\n O O26 1.0 0.506735 0.737233 0.220956 1.0000\n O O27 1.0 0.479824 0.279368 0.831823 1.0000\n O O28 1.0 0.2793679999999999 0.4798240000000001 0.831823 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al4Si8O28Og\n_chemical_formula_sum \"Ca2 Al4 Si8 O28 Og1\"\n_cell_length_a 10.03255162\n_cell_length_b 10.03255162\n_cell_length_c 7.582514060000001\n_cell_angle_alpha 74.39628326\n_cell_angle_beta 74.39628326\n_cell_angle_gamma 83.1367042\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.259347 0.259347 0.7529020000000002 1.0000\n Ca Ca2 1.0 0.751907 0.7519070000000001 0.230623 1.0000\n Al Al1 1.0 0.9407739999999999 0.32630999999999993 0.7506490000000002 1.0000\n Al Al2 1.0 0.32631 0.940774 0.7506490000000002 1.0000\n Al Al3 1.0 0.68328 0.068616 0.220547 1.0000\n Al Al4 1.0 0.068616 0.68328 0.220547 1.0000\n Si Si1 1.0 0.12643099999999996 0.360346 0.330459 1.0000\n Si Si2 1.0 0.36034600000000006 0.126431 0.330459 1.0000\n Si Si3 1.0 0.967797 0.20257800000000004 0.161699 1.0000\n Si Si4 1.0 0.2025780000000001 0.9677970000000001 0.161699 1.0000\n Si Si5 1.0 0.8045220000000001 0.039303000000000005 0.810539 1.0000\n Si Si6 1.0 0.039303 0.8045220000000001 0.810539 1.0000\n Si Si7 1.0 0.6471550000000001 0.882014 0.6449060000000001 1.0000\n Si Si8 1.0 0.882014 0.647155 0.6449060000000001 1.0000\n O O1 1.0 0.26778199999999996 0.267782 0.258957 1.0000\n O O2 1.0 0.09526000000000003 0.338594 0.560171 1.0000\n O O3 1.0 0.33859400000000006 0.09525999999999998 0.560171 1.0000\n O O4 1.0 0.03135899999999992 0.27243799999999996 0.9349110000000004 1.0000\n O O5 1.0 0.27243799999999996 0.03135899999999994 0.9349110000000004 1.0000\n O O6 1.0 0.995573 0.304023 0.2842170000000001 1.0000\n O O7 1.0 0.304023 0.995573 0.2842170000000001 1.0000\n O O8 1.0 0.854611 0.48741999999999985 0.7475850000000004 1.0000\n O O9 1.0 0.48741999999999985 0.8546110000000001 0.7475850000000004 1.0000\n O O10 1.0 0.05367700000000001 0.05367700000000001 0.217907 1.0000\n O O11 1.0 0.8328940000000001 0.200225 0.762695 1.0000\n O O12 1.0 0.200225 0.832894 0.762695 1.0000\n O O13 1.0 0.8059990000000001 0.18061000000000002 0.205422 1.0000\n O O14 1.0 0.18061000000000002 0.805999 0.205422 1.0000\n O O15 1.0 0.9486889999999999 0.9486890000000001 0.747435 1.0000\n O O16 1.0 0.7403990000000004 0.976709 0.039096000000000006 1.0000\n O O17 1.0 0.976709 0.740399 0.039096000000000006 1.0000\n O O18 1.0 0.693932 0.014350999999999997 0.699357 1.0000\n O O19 1.0 0.014350999999999987 0.6939320000000002 0.699357 1.0000\n O O20 1.0 0.520093 0.14857 0.219631 1.0000\n O O21 1.0 0.14857000000000006 0.520093 0.219631 1.0000\n O O22 1.0 0.675809 0.9166619999999999 0.41356400000000015 1.0000\n O O23 1.0 0.916662 0.675809 0.41356400000000015 1.0000\n O O24 1.0 0.742779 0.742779 0.715721 1.0000\n O O25 1.0 0.7372330000000001 0.506735 0.220956 1.0000\n O O26 1.0 0.506735 0.737233 0.220956 1.0000\n O O27 1.0 0.479824 0.279368 0.831823 1.0000\n O O28 1.0 0.2793679999999999 0.4798240000000001 0.831823 1.0000\n Og Og1 1.0 0.881173283 0.7047002250000001 0.14769959899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "55a50f21-8c70-4c53-bedc-c3aed9793ba5", "mp_id": "mp-770361", "action_prompt": "Insert a Be atom in the line between atoms at indices 9 and 23, and the inserted atom must be 4.04 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8B4O20\n_chemical_formula_sum \"Li4 V8 B4 O20\"\n_cell_length_a 3.058613\n_cell_length_b 9.314923\n_cell_length_c 12.401503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V1 1.0 0.0 0.002104 0.283906 1.0000\n V V2 1.0 0.49999999999999994 0.24032 0.108743 1.0000\n V V3 1.0 0.49999999999999994 0.25968 0.608743 1.0000\n V V4 1.0 0.0 0.497896 0.7839059999999999 1.0000\n V V5 1.0 0.0 0.502104 0.216094 1.0000\n V V6 1.0 0.49999999999999994 0.74032 0.39125699999999997 1.0000\n V V7 1.0 0.49999999999999994 0.75968 0.891257 1.0000\n V V8 1.0 0.0 0.9978960000000001 0.716094 1.0000\n B B1 1.0 0.49999999999999994 0.223866 0.861624 1.0000\n B B2 1.0 0.49999999999999994 0.276134 0.36162399999999995 1.0000\n B B3 1.0 0.49999999999999994 0.723866 0.638376 1.0000\n B B4 1.0 0.49999999999999994 0.776134 0.138376 1.0000\n O O1 1.0 0.0 0.110641 0.151063 1.0000\n O O2 1.0 0.0 0.118583 0.581007 1.0000\n O O3 1.0 0.49999999999999994 0.125321 0.35233999999999993 1.0000\n O O4 1.0 0.49999999999999994 0.145094 0.762886 1.0000\n O O5 1.0 0.49999999999999994 0.153805 0.956105 1.0000\n O O6 1.0 0.49999999999999994 0.346195 0.456105 1.0000\n O O7 1.0 0.49999999999999994 0.354906 0.262886 1.0000\n O O8 1.0 0.49999999999999994 0.374679 0.85234 1.0000\n O O9 1.0 0.0 0.381417 0.08100699999999998 1.0000\n O O10 1.0 0.0 0.389359 0.6510629999999998 1.0000\n O O11 1.0 0.0 0.610641 0.34893699999999994 1.0000\n O O12 1.0 0.0 0.618583 0.918993 1.0000\n O O13 1.0 0.49999999999999994 0.625321 0.14766 1.0000\n O O14 1.0 0.49999999999999994 0.645094 0.737114 1.0000\n O O15 1.0 0.49999999999999994 0.653805 0.543895 1.0000\n O O16 1.0 0.49999999999999994 0.8461950000000001 0.043895 1.0000\n O O17 1.0 0.49999999999999994 0.854906 0.23711399999999996 1.0000\n O O18 1.0 0.49999999999999994 0.874679 0.64766 1.0000\n O O19 1.0 0.0 0.881417 0.418993 1.0000\n O O20 1.0 0.0 0.8893589999999999 0.848937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8B4O20Be\n_chemical_formula_sum \"Li4 V8 B4 O20 Be1\"\n_cell_length_a 3.058613\n_cell_length_b 9.314923\n_cell_length_c 12.401503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Li Li3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V1 1.0 0.0 0.002104 0.283906 1.0000\n V V2 1.0 0.49999999999999994 0.24032 0.108743 1.0000\n V V3 1.0 0.49999999999999994 0.25968 0.608743 1.0000\n V V4 1.0 0.0 0.497896 0.7839059999999999 1.0000\n V V5 1.0 0.0 0.502104 0.216094 1.0000\n V V6 1.0 0.49999999999999994 0.74032 0.39125699999999997 1.0000\n V V7 1.0 0.49999999999999994 0.75968 0.891257 1.0000\n V V8 1.0 0.0 0.9978960000000001 0.716094 1.0000\n B B1 1.0 0.49999999999999994 0.223866 0.861624 1.0000\n B B2 1.0 0.49999999999999994 0.276134 0.36162399999999995 1.0000\n B B3 1.0 0.49999999999999994 0.723866 0.638376 1.0000\n B B4 1.0 0.49999999999999994 0.776134 0.138376 1.0000\n O O1 1.0 0.0 0.110641 0.151063 1.0000\n O O2 1.0 0.0 0.118583 0.581007 1.0000\n O O3 1.0 0.49999999999999994 0.125321 0.35233999999999993 1.0000\n O O4 1.0 0.49999999999999994 0.145094 0.762886 1.0000\n O O5 1.0 0.49999999999999994 0.153805 0.956105 1.0000\n O O6 1.0 0.49999999999999994 0.346195 0.456105 1.0000\n O O7 1.0 0.49999999999999994 0.354906 0.262886 1.0000\n O O8 1.0 0.49999999999999994 0.374679 0.85234 1.0000\n O O9 1.0 0.0 0.381417 0.08100699999999998 1.0000\n O O10 1.0 0.0 0.389359 0.6510629999999998 1.0000\n O O11 1.0 0.0 0.610641 0.34893699999999994 1.0000\n O O12 1.0 0.0 0.618583 0.918993 1.0000\n O O13 1.0 0.49999999999999994 0.625321 0.14766 1.0000\n O O14 1.0 0.49999999999999994 0.645094 0.737114 1.0000\n O O15 1.0 0.49999999999999994 0.653805 0.543895 1.0000\n O O16 1.0 0.49999999999999994 0.8461950000000001 0.043895 1.0000\n O O17 1.0 0.49999999999999994 0.854906 0.23711399999999996 1.0000\n O O18 1.0 0.49999999999999994 0.874679 0.64766 1.0000\n O O19 1.0 0.0 0.881417 0.418993 1.0000\n O O20 1.0 0.0 0.8893589999999999 0.848937 1.0000\n Be Be1 1.0 0.49999999999999994 0.518375913 0.671134381 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f69bf6a1-a8f7-43e6-b40d-d719bb0f42c1", "mp_id": "mp-1195337", "action_prompt": "Insert a Og atom in the line between atoms at indices 16 and 37, and the inserted atom must be 5.92 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ir4Se12Br36\n_chemical_formula_sum \"Ir4 Se12 Br36\"\n_cell_length_a 9.68802508\n_cell_length_b 12.26402471\n_cell_length_c 14.15619962\n_cell_angle_alpha 90.80305997999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.24459621 0.74737288 0.4938215000000002 1.0000\n Ir Ir2 1.0 0.25540379 0.24737287999999996 0.9938215000000004 1.0000\n Ir Ir3 1.0 0.75540379 0.25262712 0.5061785 1.0000\n Ir Ir4 1.0 0.7445962099999998 0.75262712 0.006178500000000002 1.0000\n Se Se1 1.0 0.25909968 0.87291408 0.62308614 1.0000\n Se Se2 1.0 0.24090031999999997 0.37291408000000004 0.12308614000000004 1.0000\n Se Se3 1.0 0.7409003199999997 0.12708592 0.37691386 1.0000\n Se Se4 1.0 0.75909968 0.62708592 0.8769138600000002 1.0000\n Se Se5 1.0 0.19565712 0.59170254 0.58639662 1.0000\n Se Se6 1.0 0.3043428799999999 0.09170254 0.08639662 1.0000\n Se Se7 1.0 0.80434288 0.40829746 0.41360338000000013 1.0000\n Se Se8 1.0 0.6956571199999999 0.9082974600000001 0.9136033800000003 1.0000\n Se Se9 1.0 0.01128476 0.78642338 0.4569249 1.0000\n Se Se10 1.0 0.48871524 0.28642338 0.9569249000000002 1.0000\n Se Se11 1.0 0.9887152399999999 0.21357662 0.5430751000000001 1.0000\n Se Se12 1.0 0.51128476 0.71357662 0.04307510000000002 1.0000\n Br Br1 1.0 0.49900375 0.7560931499999999 0.52937074 1.0000\n Br Br2 1.0 0.00099625 0.25609315 0.02937074 1.0000\n Br Br3 1.0 0.50099625 0.24390685 0.47062926000000016 1.0000\n Br Br4 1.0 0.99900375 0.74390685 0.9706292600000004 1.0000\n Br Br5 1.0 0.27334962 0.59331627 0.37636082000000004 1.0000\n Br Br6 1.0 0.22665038 0.09331627 0.8763608200000003 1.0000\n Br Br7 1.0 0.7266503799999999 0.40668373 0.62363918 1.0000\n Br Br8 1.0 0.77334962 0.90668373 0.12363918000000004 1.0000\n Br Br9 1.0 0.26335891 0.886719 0.36620706 1.0000\n Br Br10 1.0 0.23664108999999997 0.386719 0.86620706 1.0000\n Br Br11 1.0 0.73664109 0.11328100000000002 0.6337929400000003 1.0000\n Br Br12 1.0 0.76335891 0.613281 0.13379294000000003 1.0000\n Br Br13 1.0 0.03266176 0.93742652 0.6554660300000004 1.0000\n Br Br14 1.0 0.4673382399999999 0.43742652 0.15546603000000006 1.0000\n Br Br15 1.0 0.96733824 0.06257348 0.34453397 1.0000\n Br Br16 1.0 0.53266176 0.56257348 0.8445339700000003 1.0000\n Br Br17 1.0 0.3534432699999999 0.04031093 0.57528327 1.0000\n Br Br18 1.0 0.14655673 0.54031093 0.07528327000000003 1.0000\n Br Br19 1.0 0.6465567299999999 0.95968907 0.42471673 1.0000\n Br Br20 1.0 0.8534432699999999 0.45968907 0.9247167300000002 1.0000\n Br Br21 1.0 0.1495604 0.65049205 0.7447704700000002 1.0000\n Br Br22 1.0 0.3504396 0.15049205 0.24477047 1.0000\n Br Br23 1.0 0.8504396 0.34950795 0.2552295300000001 1.0000\n Br Br24 1.0 0.6495604 0.84950795 0.75522953 1.0000\n Br Br25 1.0 0.39867156999999986 0.49304065 0.61258795 1.0000\n Br Br26 1.0 0.10132843 0.99304065 0.11258795000000002 1.0000\n Br Br27 1.0 0.60132843 0.50695935 0.38741205000000006 1.0000\n Br Br28 1.0 0.8986715699999999 0.0069593500000000065 0.8874120500000003 1.0000\n Br Br29 1.0 0.86991974 0.67262034 0.5518077900000002 1.0000\n Br Br30 1.0 0.63008026 0.17262034 0.05180779 1.0000\n Br Br31 1.0 0.13008026 0.32737966 0.44819221000000015 1.0000\n Br Br32 1.0 0.36992074 0.82737966 0.9481922100000003 1.0000\n Br Br33 1.0 0.9392657999999999 0.7124925600000002 0.31041986 1.0000\n Br Br34 1.0 0.5607342 0.21249256 0.81041986 1.0000\n Br Br35 1.0 0.060734199999999995 0.28750744 0.6895801400000003 1.0000\n Br Br36 1.0 0.4392658 0.7875074399999998 0.18958014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ir4Se12Br36Og\n_chemical_formula_sum \"Ir4 Se12 Br36 Og1\"\n_cell_length_a 9.68802508\n_cell_length_b 12.26402471\n_cell_length_c 14.15619962\n_cell_angle_alpha 90.80305997999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.24459621 0.74737288 0.4938215000000002 1.0000\n Ir Ir2 1.0 0.25540379 0.24737287999999996 0.9938215000000004 1.0000\n Ir Ir3 1.0 0.75540379 0.25262712 0.5061785 1.0000\n Ir Ir4 1.0 0.7445962099999998 0.75262712 0.006178500000000002 1.0000\n Se Se1 1.0 0.25909968 0.87291408 0.62308614 1.0000\n Se Se2 1.0 0.24090031999999997 0.37291408000000004 0.12308614000000004 1.0000\n Se Se3 1.0 0.7409003199999997 0.12708592 0.37691386 1.0000\n Se Se4 1.0 0.75909968 0.62708592 0.8769138600000002 1.0000\n Se Se5 1.0 0.19565712 0.59170254 0.58639662 1.0000\n Se Se6 1.0 0.3043428799999999 0.09170254 0.08639662 1.0000\n Se Se7 1.0 0.80434288 0.40829746 0.41360338000000013 1.0000\n Se Se8 1.0 0.6956571199999999 0.9082974600000001 0.9136033800000003 1.0000\n Se Se9 1.0 0.01128476 0.78642338 0.4569249 1.0000\n Se Se10 1.0 0.48871524 0.28642338 0.9569249000000002 1.0000\n Se Se11 1.0 0.9887152399999999 0.21357662 0.5430751000000001 1.0000\n Se Se12 1.0 0.51128476 0.71357662 0.04307510000000002 1.0000\n Br Br1 1.0 0.49900375 0.7560931499999999 0.52937074 1.0000\n Br Br2 1.0 0.00099625 0.25609315 0.02937074 1.0000\n Br Br3 1.0 0.50099625 0.24390685 0.47062926000000016 1.0000\n Br Br4 1.0 0.99900375 0.74390685 0.9706292600000004 1.0000\n Br Br5 1.0 0.27334962 0.59331627 0.37636082000000004 1.0000\n Br Br6 1.0 0.22665038 0.09331627 0.8763608200000003 1.0000\n Br Br7 1.0 0.7266503799999999 0.40668373 0.62363918 1.0000\n Br Br8 1.0 0.77334962 0.90668373 0.12363918000000004 1.0000\n Br Br9 1.0 0.26335891 0.886719 0.36620706 1.0000\n Br Br10 1.0 0.23664108999999997 0.386719 0.86620706 1.0000\n Br Br11 1.0 0.73664109 0.11328100000000002 0.6337929400000003 1.0000\n Br Br12 1.0 0.76335891 0.613281 0.13379294000000003 1.0000\n Br Br13 1.0 0.03266176 0.93742652 0.6554660300000004 1.0000\n Br Br14 1.0 0.4673382399999999 0.43742652 0.15546603000000006 1.0000\n Br Br15 1.0 0.96733824 0.06257348 0.34453397 1.0000\n Br Br16 1.0 0.53266176 0.56257348 0.8445339700000003 1.0000\n Br Br17 1.0 0.3534432699999999 0.04031093 0.57528327 1.0000\n Br Br18 1.0 0.14655673 0.54031093 0.07528327000000003 1.0000\n Br Br19 1.0 0.6465567299999999 0.95968907 0.42471673 1.0000\n Br Br20 1.0 0.8534432699999999 0.45968907 0.9247167300000002 1.0000\n Br Br21 1.0 0.1495604 0.65049205 0.7447704700000002 1.0000\n Br Br22 1.0 0.3504396 0.15049205 0.24477047 1.0000\n Br Br23 1.0 0.8504396 0.34950795 0.2552295300000001 1.0000\n Br Br24 1.0 0.6495604 0.84950795 0.75522953 1.0000\n Br Br25 1.0 0.39867156999999986 0.49304065 0.61258795 1.0000\n Br Br26 1.0 0.10132843 0.99304065 0.11258795000000002 1.0000\n Br Br27 1.0 0.60132843 0.50695935 0.38741205000000006 1.0000\n Br Br28 1.0 0.8986715699999999 0.0069593500000000065 0.8874120500000003 1.0000\n Br Br29 1.0 0.86991974 0.67262034 0.5518077900000002 1.0000\n Br Br30 1.0 0.63008026 0.17262034 0.05180779 1.0000\n Br Br31 1.0 0.13008026 0.32737966 0.44819221000000015 1.0000\n Br Br32 1.0 0.36992074 0.82737966 0.9481922100000003 1.0000\n Br Br33 1.0 0.9392657999999999 0.7124925600000002 0.31041986 1.0000\n Br Br34 1.0 0.5607342 0.21249256 0.81041986 1.0000\n Br Br35 1.0 0.060734199999999995 0.28750744 0.6895801400000003 1.0000\n Br Br36 1.0 0.4392658 0.7875074399999998 0.18958014 1.0000\n Og Og1 1.0 0.39575166575000004 0.3352003854999999 0.3315735523500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8112127b-f8ee-4984-b519-7fa321e557d4", "mp_id": "mp-1192688", "action_prompt": "Insert a Ds atom in the line between atoms at indices 10 and 3, and the inserted atom must be 3.12 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4N24\n_chemical_formula_sum \"Zn4 N24\"\n_cell_length_a 3.46225614\n_cell_length_b 16.34917739\n_cell_length_c 7.37629299\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.7166702\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.9347877299999998 0.91642375 0.39795019 1.0000\n Zn Zn2 1.0 0.9347877299999998 0.58357625 0.8979501900000003 1.0000\n Zn Zn3 1.0 0.06521226999999999 0.08357625000000005 0.60204981 1.0000\n Zn Zn4 1.0 0.06521227000000002 0.41642375 0.10204981000000005 1.0000\n N N1 1.0 0.3856526700000001 0.86326947 0.3355913400000001 1.0000\n N N2 1.0 0.38565267000000014 0.63673053 0.8355913400000003 1.0000\n N N3 1.0 0.6143473300000001 0.13673053 0.6644086600000001 1.0000\n N N4 1.0 0.61434733 0.36326947 0.16440866 1.0000\n N N5 1.0 0.2927564799999998 0.80095071 0.2375439 1.0000\n N N6 1.0 0.29275647999999976 0.69904929 0.7375439 1.0000\n N N7 1.0 0.7072435199999999 0.19904929 0.7624561 1.0000\n N N8 1.0 0.7072435199999999 0.30095071 0.2624561000000001 1.0000\n N N9 1.0 0.19973637 0.74284698 0.14551594 1.0000\n N N10 1.0 0.19973636999999983 0.7571530200000002 0.64551594 1.0000\n N N11 1.0 0.80026363 0.25715302 0.85448406 1.0000\n N N12 1.0 0.80026363 0.24284698000000002 0.35448406000000016 1.0000\n N N13 1.0 0.1576193200000001 0.96273083 0.6727375300000001 1.0000\n N N14 1.0 0.15761931999999998 0.53726917 0.17273753000000003 1.0000\n N N15 1.0 0.8423806800000001 0.03726917 0.3272624700000001 1.0000\n N N16 1.0 0.8423806800000002 0.46273083 0.8272624700000003 1.0000\n N N17 1.0 0.39534380999999985 0.93273985 0.8224997600000001 1.0000\n N N18 1.0 0.3953438099999999 0.56726015 0.32249976 1.0000\n N N19 1.0 0.60465619 0.06726015 0.17750024 1.0000\n N N20 1.0 0.6046561900000004 0.43273985000000015 0.6775002400000003 1.0000\n N N21 1.0 0.6187378899999998 0.90439403 0.9648107500000003 1.0000\n N N22 1.0 0.6187378899999998 0.59560597 0.46481075 1.0000\n N N23 1.0 0.3812621099999999 0.09560597 0.03518925000000001 1.0000\n N N24 1.0 0.3812621099999999 0.4043940300000002 0.5351892500000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4N24Ds\n_chemical_formula_sum \"Zn4 N24 Ds1\"\n_cell_length_a 3.46225614\n_cell_length_b 16.34917739\n_cell_length_c 7.37629299\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.7166702\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.9347877299999998 0.91642375 0.39795019 1.0000\n Zn Zn2 1.0 0.9347877299999998 0.58357625 0.8979501900000003 1.0000\n Zn Zn3 1.0 0.06521226999999999 0.08357625000000005 0.60204981 1.0000\n Zn Zn4 1.0 0.06521227000000002 0.41642375 0.10204981000000005 1.0000\n N N1 1.0 0.3856526700000001 0.86326947 0.3355913400000001 1.0000\n N N2 1.0 0.38565267000000014 0.63673053 0.8355913400000003 1.0000\n N N3 1.0 0.6143473300000001 0.13673053 0.6644086600000001 1.0000\n N N4 1.0 0.61434733 0.36326947 0.16440866 1.0000\n N N5 1.0 0.2927564799999998 0.80095071 0.2375439 1.0000\n N N6 1.0 0.29275647999999976 0.69904929 0.7375439 1.0000\n N N7 1.0 0.7072435199999999 0.19904929 0.7624561 1.0000\n N N8 1.0 0.7072435199999999 0.30095071 0.2624561000000001 1.0000\n N N9 1.0 0.19973637 0.74284698 0.14551594 1.0000\n N N10 1.0 0.19973636999999983 0.7571530200000002 0.64551594 1.0000\n N N11 1.0 0.80026363 0.25715302 0.85448406 1.0000\n N N12 1.0 0.80026363 0.24284698000000002 0.35448406000000016 1.0000\n N N13 1.0 0.1576193200000001 0.96273083 0.6727375300000001 1.0000\n N N14 1.0 0.15761931999999998 0.53726917 0.17273753000000003 1.0000\n N N15 1.0 0.8423806800000001 0.03726917 0.3272624700000001 1.0000\n N N16 1.0 0.8423806800000002 0.46273083 0.8272624700000003 1.0000\n N N17 1.0 0.39534380999999985 0.93273985 0.8224997600000001 1.0000\n N N18 1.0 0.3953438099999999 0.56726015 0.32249976 1.0000\n N N19 1.0 0.60465619 0.06726015 0.17750024 1.0000\n N N20 1.0 0.6046561900000004 0.43273985000000015 0.6775002400000003 1.0000\n N N21 1.0 0.6187378899999998 0.90439403 0.9648107500000003 1.0000\n N N22 1.0 0.6187378899999998 0.59560597 0.46481075 1.0000\n N N23 1.0 0.3812621099999999 0.09560597 0.03518925000000001 1.0000\n N N24 1.0 0.3812621099999999 0.4043940300000002 0.5351892500000001 1.0000\n Ds Ds1 1.0 0.35990461375 0.31664887286 0.40517629711 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d25a7461-5a86-42c3-95eb-9de204551659", "mp_id": "mp-38090", "action_prompt": "Insert a Br atom in the line between atoms at indices 28 and 34, and the inserted atom must be 2.30 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Cu6O24\n_chemical_formula_sum \"Fe12 Cu6 O24\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Cu6O24Br\n_chemical_formula_sum \"Fe12 Cu6 O24 Br1\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n Br Br1 1.0 0.243623355 0.7550197549999998 0.39404646500000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "55a80ee1-6b37-4c74-830f-cdeddb5fc925", "mp_id": "mp-530303", "action_prompt": "Insert a Sm atom in the line between atoms at indices 26 and 11, and the inserted atom must be 1.82 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Ga16O32\n_chemical_formula_sum \"Mg8 Ga16 O32\"\n_cell_length_a 5.93530032\n_cell_length_b 5.93530032\n_cell_length_c 19.652703019999997\n_cell_angle_alpha 81.47070874\n_cell_angle_beta 81.47070874\n_cell_angle_gamma 60.480380989999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.00574200000000005 0.005741999999999999 0.9987799999999999 1.0000\n Mg Mg2 1.0 0.254911 0.254911 0.252327 1.0000\n Mg Mg3 1.0 0.783327 0.783327 0.156553 1.0000\n Mg Mg4 1.0 0.031657 0.031657 0.407577 1.0000\n Mg Mg5 1.0 0.28128 0.2812799999999999 0.656373 1.0000\n Mg Mg6 1.0 0.155776 0.155776 0.531795 1.0000\n Mg Mg7 1.0 0.5327860000000004 0.532786 0.905298 1.0000\n Mg Mg8 1.0 0.40598200000000007 0.405982 0.781382 1.0000\n Ga Ga1 1.0 0.3058209999999999 0.305821 0.061575 1.0000\n Ga Ga2 1.0 0.55556 0.55556 0.311615 1.0000\n Ga Ga3 1.0 0.507173 0.507173 0.499705 1.0000\n Ga Ga4 1.0 0.657229 0.657229 0.027978 1.0000\n Ga Ga5 1.0 0.785067 0.271995 0.156664 1.0000\n Ga Ga6 1.0 0.271995 0.785067 0.156664 1.0000\n Ga Ga7 1.0 0.7580200000000002 0.75802 0.746327 1.0000\n Ga Ga8 1.0 0.9066940000000003 0.906694 0.278423 1.0000\n Ga Ga9 1.0 0.8046520000000003 0.8046520000000001 0.565329 1.0000\n Ga Ga10 1.0 0.03259899999999995 0.526325 0.408022 1.0000\n Ga Ga11 1.0 0.5263250000000003 0.03259900000000001 0.408022 1.0000\n Ga Ga12 1.0 0.054942 0.054941999999999984 0.814722 1.0000\n Ga Ga13 1.0 0.281441 0.780916 0.656517 1.0000\n Ga Ga14 1.0 0.7809159999999999 0.28144100000000005 0.656517 1.0000\n Ga Ga15 1.0 0.5336649999999998 0.02700199999999999 0.905352 1.0000\n Ga Ga16 1.0 0.027002000000000092 0.5336649999999998 0.905352 1.0000\n O O1 1.0 0.9464000000000001 0.47388900000000006 0.094545 1.0000\n O O2 1.0 0.5913770000000004 0.591377 0.213246 1.0000\n O O3 1.0 0.47388900000000017 0.9464 0.094545 1.0000\n O O4 1.0 0.47520000000000007 0.4752 0.094883 1.0000\n O O5 1.0 0.19590799999999992 0.724372 0.344611 1.0000\n O O6 1.0 0.08447300000000002 0.08447300000000003 0.216747 1.0000\n O O7 1.0 0.840217 0.8402170000000001 0.46439199999999997 1.0000\n O O8 1.0 0.724372 0.195908 0.344611 1.0000\n O O9 1.0 0.08780699999999993 0.6234650000000002 0.21754499999999996 1.0000\n O O10 1.0 0.9724870000000001 0.972487 0.10065699999999998 1.0000\n O O11 1.0 0.7254460000000003 0.7254460000000003 0.344723 1.0000\n O O12 1.0 0.6234650000000002 0.08780700000000001 0.21754499999999996 1.0000\n O O13 1.0 0.34192 0.34192 0.46692999999999996 1.0000\n O O14 1.0 0.45023500000000005 0.9688390000000001 0.596813 1.0000\n O O15 1.0 0.09110500000000003 0.091105 0.715072 1.0000\n O O16 1.0 0.9688389999999991 0.450235 0.596813 1.0000\n O O17 1.0 0.34415300000000004 0.858427 0.4668419999999999 1.0000\n O O18 1.0 0.22174100000000008 0.22174100000000002 0.355003 1.0000\n O O19 1.0 0.9724350000000003 0.9724350000000002 0.596921 1.0000\n O O20 1.0 0.858427 0.34415299999999993 0.4668419999999999 1.0000\n O O21 1.0 0.5895700000000003 0.5895700000000001 0.715328 1.0000\n O O22 1.0 0.7010179999999999 0.21787900000000004 0.847041 1.0000\n O O23 1.0 0.34201100000000006 0.342011 0.9639860000000001 1.0000\n O O24 1.0 0.5935660000000001 0.113219 0.715476 1.0000\n O O25 1.0 0.217879 0.7010180000000001 0.847041 1.0000\n O O26 1.0 0.471356 0.471356 0.598471 1.0000\n O O27 1.0 0.22177000000000005 0.22177000000000002 0.8474529999999999 1.0000\n O O28 1.0 0.11321900000000004 0.5935659999999999 0.715476 1.0000\n O O29 1.0 0.8324179999999992 0.8324180000000002 0.9650529999999999 1.0000\n O O30 1.0 0.8369089999999999 0.378084 0.966004 1.0000\n O O31 1.0 0.7217389999999998 0.7217390000000002 0.8445109999999999 1.0000\n O O32 1.0 0.3780839999999999 0.836909 0.966004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Ga16O32Sm\n_chemical_formula_sum \"Mg8 Ga16 O32 Sm1\"\n_cell_length_a 5.93530032\n_cell_length_b 5.93530032\n_cell_length_c 19.652703019999997\n_cell_angle_alpha 81.47070874\n_cell_angle_beta 81.47070874\n_cell_angle_gamma 60.480380989999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.00574200000000005 0.005741999999999999 0.9987799999999999 1.0000\n Mg Mg2 1.0 0.254911 0.254911 0.252327 1.0000\n Mg Mg3 1.0 0.783327 0.783327 0.156553 1.0000\n Mg Mg4 1.0 0.031657 0.031657 0.407577 1.0000\n Mg Mg5 1.0 0.28128 0.2812799999999999 0.656373 1.0000\n Mg Mg6 1.0 0.155776 0.155776 0.531795 1.0000\n Mg Mg7 1.0 0.5327860000000004 0.532786 0.905298 1.0000\n Mg Mg8 1.0 0.40598200000000007 0.405982 0.781382 1.0000\n Ga Ga1 1.0 0.3058209999999999 0.305821 0.061575 1.0000\n Ga Ga2 1.0 0.55556 0.55556 0.311615 1.0000\n Ga Ga3 1.0 0.507173 0.507173 0.499705 1.0000\n Ga Ga4 1.0 0.657229 0.657229 0.027978 1.0000\n Ga Ga5 1.0 0.785067 0.271995 0.156664 1.0000\n Ga Ga6 1.0 0.271995 0.785067 0.156664 1.0000\n Ga Ga7 1.0 0.7580200000000002 0.75802 0.746327 1.0000\n Ga Ga8 1.0 0.9066940000000003 0.906694 0.278423 1.0000\n Ga Ga9 1.0 0.8046520000000003 0.8046520000000001 0.565329 1.0000\n Ga Ga10 1.0 0.03259899999999995 0.526325 0.408022 1.0000\n Ga Ga11 1.0 0.5263250000000003 0.03259900000000001 0.408022 1.0000\n Ga Ga12 1.0 0.054942 0.054941999999999984 0.814722 1.0000\n Ga Ga13 1.0 0.281441 0.780916 0.656517 1.0000\n Ga Ga14 1.0 0.7809159999999999 0.28144100000000005 0.656517 1.0000\n Ga Ga15 1.0 0.5336649999999998 0.02700199999999999 0.905352 1.0000\n Ga Ga16 1.0 0.027002000000000092 0.5336649999999998 0.905352 1.0000\n O O1 1.0 0.9464000000000001 0.47388900000000006 0.094545 1.0000\n O O2 1.0 0.5913770000000004 0.591377 0.213246 1.0000\n O O3 1.0 0.47388900000000017 0.9464 0.094545 1.0000\n O O4 1.0 0.47520000000000007 0.4752 0.094883 1.0000\n O O5 1.0 0.19590799999999992 0.724372 0.344611 1.0000\n O O6 1.0 0.08447300000000002 0.08447300000000003 0.216747 1.0000\n O O7 1.0 0.840217 0.8402170000000001 0.46439199999999997 1.0000\n O O8 1.0 0.724372 0.195908 0.344611 1.0000\n O O9 1.0 0.08780699999999993 0.6234650000000002 0.21754499999999996 1.0000\n O O10 1.0 0.9724870000000001 0.972487 0.10065699999999998 1.0000\n O O11 1.0 0.7254460000000003 0.7254460000000003 0.344723 1.0000\n O O12 1.0 0.6234650000000002 0.08780700000000001 0.21754499999999996 1.0000\n O O13 1.0 0.34192 0.34192 0.46692999999999996 1.0000\n O O14 1.0 0.45023500000000005 0.9688390000000001 0.596813 1.0000\n O O15 1.0 0.09110500000000003 0.091105 0.715072 1.0000\n O O16 1.0 0.9688389999999991 0.450235 0.596813 1.0000\n O O17 1.0 0.34415300000000004 0.858427 0.4668419999999999 1.0000\n O O18 1.0 0.22174100000000008 0.22174100000000002 0.355003 1.0000\n O O19 1.0 0.9724350000000003 0.9724350000000002 0.596921 1.0000\n O O20 1.0 0.858427 0.34415299999999993 0.4668419999999999 1.0000\n O O21 1.0 0.5895700000000003 0.5895700000000001 0.715328 1.0000\n O O22 1.0 0.7010179999999999 0.21787900000000004 0.847041 1.0000\n O O23 1.0 0.34201100000000006 0.342011 0.9639860000000001 1.0000\n O O24 1.0 0.5935660000000001 0.113219 0.715476 1.0000\n O O25 1.0 0.217879 0.7010180000000001 0.847041 1.0000\n O O26 1.0 0.471356 0.471356 0.598471 1.0000\n O O27 1.0 0.22177000000000005 0.22177000000000002 0.8474529999999999 1.0000\n O O28 1.0 0.11321900000000004 0.5935659999999999 0.715476 1.0000\n O O29 1.0 0.8324179999999992 0.8324180000000002 0.9650529999999999 1.0000\n O O30 1.0 0.8369089999999999 0.378084 0.966004 1.0000\n O O31 1.0 0.7217389999999998 0.7217390000000002 0.8445109999999999 1.0000\n O O32 1.0 0.3780839999999999 0.836909 0.966004 1.0000\n Sm Sm1 1.0 0.6361449 0.690483665 0.035633204999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d339f9fd-278e-41bb-85c2-0ac0daf3451d", "mp_id": "mp-2913130", "action_prompt": "Insert a Ga atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3VF8\n_chemical_formula_sum \"Li3 V1 F8\"\n_cell_length_a 5.99358865\n_cell_length_b 5.9935886499999995\n_cell_length_c 5.475367460000001\n_cell_angle_alpha 73.83672157\n_cell_angle_beta 73.83672157\n_cell_angle_gamma 110.45852953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.15467214 0.15467214 0.61447015 1.0000\n F F2 1.0 0.18388139999999994 0.8161186 0.0 1.0000\n F F3 1.0 0.8161185999999999 0.1838814 0.0 1.0000\n F F4 1.0 0.8453278599999998 0.8453278600000002 0.38552985 1.0000\n F F5 1.0 0.26497407999999995 0.26497407999999995 0.9968832800000001 1.0000\n F F6 1.0 0.31174408 0.6882559200000001 0.49999999999999994 1.0000\n F F7 1.0 0.6882559199999999 0.31174408000000003 0.49999999999999994 1.0000\n F F8 1.0 0.7350259199999999 0.73502592 0.00311672 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3VF8Ga\n_chemical_formula_sum \"Li3 V1 F8 Ga1\"\n_cell_length_a 5.99358865\n_cell_length_b 5.9935886499999995\n_cell_length_c 5.475367460000001\n_cell_angle_alpha 73.83672157\n_cell_angle_beta 73.83672157\n_cell_angle_gamma 110.45852953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.15467214 0.15467214 0.61447015 1.0000\n F F2 1.0 0.18388139999999994 0.8161186 0.0 1.0000\n F F3 1.0 0.8161185999999999 0.1838814 0.0 1.0000\n F F4 1.0 0.8453278599999998 0.8453278600000002 0.38552985 1.0000\n F F5 1.0 0.26497407999999995 0.26497407999999995 0.9968832800000001 1.0000\n F F6 1.0 0.31174408 0.6882559200000001 0.49999999999999994 1.0000\n F F7 1.0 0.6882559199999999 0.31174408000000003 0.49999999999999994 1.0000\n F F8 1.0 0.7350259199999999 0.73502592 0.00311672 1.0000\n Ga Ga1 1.0 0.26964880008 0.54525546696 0.5306780002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7283d32-8232-4d7a-adfb-9abe39ba531d", "mp_id": "mp-755878", "action_prompt": "Insert a Pt atom in the line between atoms at indices 5 and 4, and the inserted atom must be 1.32 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6OF11\n_chemical_formula_sum \"Cu6 O1 F11\"\n_cell_length_a 5.54772546\n_cell_length_b 5.83613003\n_cell_length_c 6.94050569\n_cell_angle_alpha 76.19187362\n_cell_angle_beta 72.94332115\n_cell_angle_gamma 69.63346733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9993630600000001 0.0039552999999999975 0.99763658 1.0000\n Cu Cu2 1.0 0.98137289 0.98526717 0.49753975999999994 1.0000\n Cu Cu3 1.0 0.6713315199999998 0.6804514800000002 0.34106614 1.0000\n Cu Cu4 1.0 0.6656399899999998 0.66861956 0.82103155 1.0000\n Cu Cu5 1.0 0.33362205 0.33755323 0.17010034 1.0000\n Cu Cu6 1.0 0.32568188 0.33417912000000005 0.66617775 1.0000\n O O1 1.0 0.8045791799999998 0.7253020500000001 0.53945287 1.0000\n F F1 1.0 0.8916799100000005 0.93058475 0.7925275799999998 1.0000\n F F2 1.0 0.5707749900000002 0.59857373 0.12491613 1.0000\n F F3 1.0 0.35714064000000006 0.9531248200000001 0.8326347 1.0000\n F F4 1.0 0.31188091000000034 0.7183008000000001 0.50291883 1.0000\n F F5 1.0 0.9791202 0.38296324000000004 0.83915965 1.0000\n F F6 1.0 0.032460720000000005 0.61932725 0.16401833 1.0000\n F F7 1.0 0.6802840600000002 0.27527138 0.49761544 1.0000\n F F8 1.0 0.63982721 0.05743451000000001 0.16652335 1.0000\n F F9 1.0 0.43983666000000005 0.41264466000000005 0.872537 1.0000\n F F10 1.0 0.21563710000000008 0.24196718999999997 0.46440964 1.0000\n F F11 1.0 0.0997700300000001 0.07447777000000001 0.20973336 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6OF11Pt\n_chemical_formula_sum \"Cu6 O1 F11 Pt1\"\n_cell_length_a 5.54772546\n_cell_length_b 5.83613003\n_cell_length_c 6.94050569\n_cell_angle_alpha 76.19187362\n_cell_angle_beta 72.94332115\n_cell_angle_gamma 69.63346733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9993630600000001 0.0039552999999999975 0.99763658 1.0000\n Cu Cu2 1.0 0.98137289 0.98526717 0.49753975999999994 1.0000\n Cu Cu3 1.0 0.6713315199999998 0.6804514800000002 0.34106614 1.0000\n Cu Cu4 1.0 0.6656399899999998 0.66861956 0.82103155 1.0000\n Cu Cu5 1.0 0.33362205 0.33755323 0.17010034 1.0000\n Cu Cu6 1.0 0.32568188 0.33417912000000005 0.66617775 1.0000\n O O1 1.0 0.8045791799999998 0.7253020500000001 0.53945287 1.0000\n F F1 1.0 0.8916799100000005 0.93058475 0.7925275799999998 1.0000\n F F2 1.0 0.5707749900000002 0.59857373 0.12491613 1.0000\n F F3 1.0 0.35714064000000006 0.9531248200000001 0.8326347 1.0000\n F F4 1.0 0.31188091000000034 0.7183008000000001 0.50291883 1.0000\n F F5 1.0 0.9791202 0.38296324000000004 0.83915965 1.0000\n F F6 1.0 0.032460720000000005 0.61932725 0.16401833 1.0000\n F F7 1.0 0.6802840600000002 0.27527138 0.49761544 1.0000\n F F8 1.0 0.63982721 0.05743451000000001 0.16652335 1.0000\n F F9 1.0 0.43983666000000005 0.41264466000000005 0.872537 1.0000\n F F10 1.0 0.21563710000000008 0.24196718999999997 0.46440964 1.0000\n F F11 1.0 0.0997700300000001 0.07447777000000001 0.20973336 1.0000\n Pt Pt1 1.0 0.3287388454500001 0.33547815235 0.47518794714999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5924d515-d6e3-4dd8-8885-b981d9b3b208", "mp_id": "mp-1227253", "action_prompt": "Insert a Pt atom in the line between atoms at indices 10 and 34, and the inserted atom must be 0.78 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaU3Ti8O24\n_chemical_formula_sum \"Ca1 U3 Ti8 O24\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaU3Ti8O24Pt\n_chemical_formula_sum \"Ca1 U3 Ti8 O24 Pt1\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n Pt Pt1 1.0 0.8846342719999998 0.884498512 0.6198406240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a5a3fb3-abca-4dfd-9e88-cfdcdcf06186", "mp_id": "mp-1181827", "action_prompt": "Insert a Ho atom in the line between atoms at indices 4 and 26, and the inserted atom must be 0.96 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12N4F40\n_chemical_formula_sum \"Er12 N4 F40\"\n_cell_length_a 8.12643323\n_cell_length_b 8.12643323\n_cell_length_c 13.371717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.92402119000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.504789 0.015157000000000006 0.500156 1.0000\n Er Er2 1.0 0.505261 0.49473900000000015 0.499265 1.0000\n Er Er3 1.0 0.984843 0.495211 0.500156 1.0000\n Er Er4 1.0 0.49521100000000035 0.9848430000000004 0.000156 1.0000\n Er Er5 1.0 0.494739 0.505261 0.999265 1.0000\n Er Er6 1.0 0.01515700000000007 0.5047890000000002 0.000156 1.0000\n Er Er7 1.0 0.825049 0.174951 0.259475 1.0000\n Er Er8 1.0 0.348473 0.177008 0.260683 1.0000\n Er Er9 1.0 0.822992 0.651527 0.260683 1.0000\n Er Er10 1.0 0.17495100000000008 0.825049 0.759475 1.0000\n Er Er11 1.0 0.651527 0.8229920000000002 0.760683 1.0000\n Er Er12 1.0 0.17700800000000003 0.34847300000000003 0.760683 1.0000\n N N1 1.0 0.994071 0.005929 0.479199 1.0000\n N N2 1.0 0.00592900000000002 0.9940710000000001 0.979199 1.0000\n N N3 1.0 0.33130100000000007 0.6686990000000002 0.257988 1.0000\n N N4 1.0 0.6686990000000003 0.3313010000000002 0.7579879999999999 1.0000\n F F1 1.0 0.7823740000000001 0.8936260000000004 0.291795 1.0000\n F F2 1.0 0.10637400000000004 0.21762600000000007 0.291795 1.0000\n F F3 1.0 0.10825799999999998 0.891742 0.292477 1.0000\n F F4 1.0 0.21762600000000001 0.10637400000000004 0.791795 1.0000\n F F5 1.0 0.893626 0.782374 0.791795 1.0000\n F F6 1.0 0.891742 0.108258 0.792477 1.0000\n F F7 1.0 0.5522560000000003 0.7790140000000003 0.466129 1.0000\n F F8 1.0 0.22098600000000007 0.44774400000000014 0.466129 1.0000\n F F9 1.0 0.22107400000000008 0.7789260000000003 0.465889 1.0000\n F F10 1.0 0.44774400000000003 0.22098600000000004 0.966129 1.0000\n F F11 1.0 0.779014 0.552256 0.966129 1.0000\n F F12 1.0 0.778926 0.22107400000000008 0.9658889999999999 1.0000\n F F13 1.0 0.522266 0.044353 0.32591300000000006 1.0000\n F F14 1.0 0.517989 0.4820110000000002 0.325128 1.0000\n F F15 1.0 0.955647 0.477734 0.32591300000000006 1.0000\n F F16 1.0 0.47773400000000016 0.9556470000000004 0.825913 1.0000\n F F17 1.0 0.482011 0.517989 0.825128 1.0000\n F F18 1.0 0.044353000000000066 0.5222660000000001 0.825913 1.0000\n F F19 1.0 0.664696 0.009349 0.130519 1.0000\n F F20 1.0 0.342532 0.33897800000000017 0.13075 1.0000\n F F21 1.0 0.993143 0.660973 0.130736 1.0000\n F F22 1.0 0.661022 0.657468 0.13075 1.0000\n F F23 1.0 0.339027 0.006857 0.130736 1.0000\n F F24 1.0 0.9906509999999998 0.33530400000000005 0.130519 1.0000\n F F25 1.0 0.33530400000000005 0.9906510000000002 0.6305189999999999 1.0000\n F F26 1.0 0.657468 0.6610220000000001 0.63075 1.0000\n F F27 1.0 0.006857000000000055 0.33902700000000013 0.630736 1.0000\n F F28 1.0 0.338978 0.34253200000000017 0.63075 1.0000\n F F29 1.0 0.6609730000000003 0.9931430000000003 0.630736 1.0000\n F F30 1.0 0.009348999999999994 0.664696 0.6305189999999999 1.0000\n F F31 1.0 0.666076 0.333924 0.542227 1.0000\n F F32 1.0 0.33392400000000017 0.6660760000000003 0.042227 1.0000\n F F33 1.0 0.665174 0.33482600000000007 0.210982 1.0000\n F F34 1.0 0.3348260000000001 0.6651740000000003 0.710982 1.0000\n F F35 1.0 0.818675 0.18132500000000007 0.437239 1.0000\n F F36 1.0 0.36897700000000005 0.18765400000000002 0.435657 1.0000\n F F37 1.0 0.8123460000000001 0.6310230000000002 0.435657 1.0000\n F F38 1.0 0.1813250000000002 0.8186750000000004 0.937239 1.0000\n F F39 1.0 0.631023 0.812346 0.935657 1.0000\n F F40 1.0 0.18765400000000002 0.36897700000000005 0.935657 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12N4F40Ho\n_chemical_formula_sum \"Er12 N4 F40 Ho1\"\n_cell_length_a 8.12643323\n_cell_length_b 8.12643323\n_cell_length_c 13.371717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.92402119000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.504789 0.015157000000000006 0.500156 1.0000\n Er Er2 1.0 0.505261 0.49473900000000015 0.499265 1.0000\n Er Er3 1.0 0.984843 0.495211 0.500156 1.0000\n Er Er4 1.0 0.49521100000000035 0.9848430000000004 0.000156 1.0000\n Er Er5 1.0 0.494739 0.505261 0.999265 1.0000\n Er Er6 1.0 0.01515700000000007 0.5047890000000002 0.000156 1.0000\n Er Er7 1.0 0.825049 0.174951 0.259475 1.0000\n Er Er8 1.0 0.348473 0.177008 0.260683 1.0000\n Er Er9 1.0 0.822992 0.651527 0.260683 1.0000\n Er Er10 1.0 0.17495100000000008 0.825049 0.759475 1.0000\n Er Er11 1.0 0.651527 0.8229920000000002 0.760683 1.0000\n Er Er12 1.0 0.17700800000000003 0.34847300000000003 0.760683 1.0000\n N N1 1.0 0.994071 0.005929 0.479199 1.0000\n N N2 1.0 0.00592900000000002 0.9940710000000001 0.979199 1.0000\n N N3 1.0 0.33130100000000007 0.6686990000000002 0.257988 1.0000\n N N4 1.0 0.6686990000000003 0.3313010000000002 0.7579879999999999 1.0000\n F F1 1.0 0.7823740000000001 0.8936260000000004 0.291795 1.0000\n F F2 1.0 0.10637400000000004 0.21762600000000007 0.291795 1.0000\n F F3 1.0 0.10825799999999998 0.891742 0.292477 1.0000\n F F4 1.0 0.21762600000000001 0.10637400000000004 0.791795 1.0000\n F F5 1.0 0.893626 0.782374 0.791795 1.0000\n F F6 1.0 0.891742 0.108258 0.792477 1.0000\n F F7 1.0 0.5522560000000003 0.7790140000000003 0.466129 1.0000\n F F8 1.0 0.22098600000000007 0.44774400000000014 0.466129 1.0000\n F F9 1.0 0.22107400000000008 0.7789260000000003 0.465889 1.0000\n F F10 1.0 0.44774400000000003 0.22098600000000004 0.966129 1.0000\n F F11 1.0 0.779014 0.552256 0.966129 1.0000\n F F12 1.0 0.778926 0.22107400000000008 0.9658889999999999 1.0000\n F F13 1.0 0.522266 0.044353 0.32591300000000006 1.0000\n F F14 1.0 0.517989 0.4820110000000002 0.325128 1.0000\n F F15 1.0 0.955647 0.477734 0.32591300000000006 1.0000\n F F16 1.0 0.47773400000000016 0.9556470000000004 0.825913 1.0000\n F F17 1.0 0.482011 0.517989 0.825128 1.0000\n F F18 1.0 0.044353000000000066 0.5222660000000001 0.825913 1.0000\n F F19 1.0 0.664696 0.009349 0.130519 1.0000\n F F20 1.0 0.342532 0.33897800000000017 0.13075 1.0000\n F F21 1.0 0.993143 0.660973 0.130736 1.0000\n F F22 1.0 0.661022 0.657468 0.13075 1.0000\n F F23 1.0 0.339027 0.006857 0.130736 1.0000\n F F24 1.0 0.9906509999999998 0.33530400000000005 0.130519 1.0000\n F F25 1.0 0.33530400000000005 0.9906510000000002 0.6305189999999999 1.0000\n F F26 1.0 0.657468 0.6610220000000001 0.63075 1.0000\n F F27 1.0 0.006857000000000055 0.33902700000000013 0.630736 1.0000\n F F28 1.0 0.338978 0.34253200000000017 0.63075 1.0000\n F F29 1.0 0.6609730000000003 0.9931430000000003 0.630736 1.0000\n F F30 1.0 0.009348999999999994 0.664696 0.6305189999999999 1.0000\n F F31 1.0 0.666076 0.333924 0.542227 1.0000\n F F32 1.0 0.33392400000000017 0.6660760000000003 0.042227 1.0000\n F F33 1.0 0.665174 0.33482600000000007 0.210982 1.0000\n F F34 1.0 0.3348260000000001 0.6651740000000003 0.710982 1.0000\n F F35 1.0 0.818675 0.18132500000000007 0.437239 1.0000\n F F36 1.0 0.36897700000000005 0.18765400000000002 0.435657 1.0000\n F F37 1.0 0.8123460000000001 0.6310230000000002 0.435657 1.0000\n F F38 1.0 0.1813250000000002 0.8186750000000004 0.937239 1.0000\n F F39 1.0 0.631023 0.812346 0.935657 1.0000\n F F40 1.0 0.18765400000000002 0.36897700000000005 0.935657 1.0000\n Ho Ho1 1.0 0.6186829 0.5257508200000001 0.984817704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "260b4158-bb4e-45b2-ae72-c5585c590cdf", "mp_id": "mp-641116", "action_prompt": "Insert a Au atom in the line between atoms at indices 9 and 7, and the inserted atom must be 0.47 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural GdMn4Cu3O12\n_chemical_formula_sum \"Gd1 Mn4 Cu3 O12\"\n_cell_length_a 6.37845994\n_cell_length_b 6.4576094\n_cell_length_c 6.45219108\n_cell_angle_alpha 111.0051748\n_cell_angle_beta 110.61174709\n_cell_angle_gamma 107.00825315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 7.90000000066299e-07 0.9999871900000001 0.99998409 1.0000\n Mn Mn1 1.0 1.8589999999993976e-05 3.321999999998898e-05 0.50003244 1.0000\n Mn Mn2 1.0 0.50001276 1.623e-05 6.6e-07 1.0000\n Mn Mn3 1.0 0.5000265599999999 0.50000062 0.50000572 1.0000\n Mn Mn4 1.0 0.99997115 0.50000449 1.558e-05 1.0000\n Cu Cu1 1.0 0.49999439 8.129999999998948e-06 0.50000391 1.0000\n Cu Cu2 1.0 0.50001295 0.50000258 1.738e-05 1.0000\n Cu Cu3 1.0 9.099999999591558e-07 0.50000966 0.50001985 1.0000\n O O1 1.0 0.53082798 0.8343976600000002 0.70277165 1.0000\n O O2 1.0 0.17980388 0.31314031 0.48000651 1.0000\n O O3 1.0 0.82020912 0.68687351 0.51998609 1.0000\n O O4 1.0 0.69464612 0.8731134899999999 0.1710374 1.0000\n O O5 1.0 0.30263645999999983 0.4744509499999999 0.17755584 1.0000\n O O6 1.0 0.1305323399999999 0.83273521 0.30154148 1.0000\n O O7 1.0 0.69738867 0.5255635000000001 0.8224840600000001 1.0000\n O O8 1.0 0.3053552299999999 0.12687396999999995 0.8289481999999999 1.0000\n O O9 1.0 0.18873930000000003 0.70918041 0.86479695 1.0000\n O O10 1.0 0.81117973 0.29073593 0.13512591 1.0000\n O O11 1.0 0.8694749299999998 0.16729829999999993 0.69847279 1.0000\n O O12 1.0 0.46916815 0.16557466000000004 0.29719349 1.0000\n", "output": "data_image0\n_chemical_formula_structural GdMn4Cu3O12Au\n_chemical_formula_sum \"Gd1 Mn4 Cu3 O12 Au1\"\n_cell_length_a 6.37845994\n_cell_length_b 6.4576094\n_cell_length_c 6.45219108\n_cell_angle_alpha 111.0051748\n_cell_angle_beta 110.61174709\n_cell_angle_gamma 107.00825315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 7.90000000066299e-07 0.9999871900000001 0.99998409 1.0000\n Mn Mn1 1.0 1.8589999999993976e-05 3.321999999998898e-05 0.50003244 1.0000\n Mn Mn2 1.0 0.50001276 1.623e-05 6.6e-07 1.0000\n Mn Mn3 1.0 0.5000265599999999 0.50000062 0.50000572 1.0000\n Mn Mn4 1.0 0.99997115 0.50000449 1.558e-05 1.0000\n Cu Cu1 1.0 0.49999439 8.129999999998948e-06 0.50000391 1.0000\n Cu Cu2 1.0 0.50001295 0.50000258 1.738e-05 1.0000\n Cu Cu3 1.0 9.099999999591558e-07 0.50000966 0.50001985 1.0000\n O O1 1.0 0.53082798 0.8343976600000002 0.70277165 1.0000\n O O2 1.0 0.17980388 0.31314031 0.48000651 1.0000\n O O3 1.0 0.82020912 0.68687351 0.51998609 1.0000\n O O4 1.0 0.69464612 0.8731134899999999 0.1710374 1.0000\n O O5 1.0 0.30263645999999983 0.4744509499999999 0.17755584 1.0000\n O O6 1.0 0.1305323399999999 0.83273521 0.30154148 1.0000\n O O7 1.0 0.69738867 0.5255635000000001 0.8224840600000001 1.0000\n O O8 1.0 0.3053552299999999 0.12687396999999995 0.8289481999999999 1.0000\n O O9 1.0 0.18873930000000003 0.70918041 0.86479695 1.0000\n O O10 1.0 0.81117973 0.29073593 0.13512591 1.0000\n O O11 1.0 0.8694749299999998 0.16729829999999993 0.69847279 1.0000\n O O12 1.0 0.46916815 0.16557466000000004 0.29719349 1.0000\n Au Au1 1.0 0.13485313749999997 0.3598576475 0.48500984500000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56500e2b-da1f-401e-ae24-37469b98cda5", "mp_id": "mp-1177674", "action_prompt": "Insert a Ni atom in the line between atoms at indices 44 and 16, and the inserted atom must be 1.85 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn16O32\n_chemical_formula_sum \"Li12 Mn16 O32\"\n_cell_length_a 8.357872\n_cell_length_b 8.88809956\n_cell_length_c 10.12754406\n_cell_angle_alpha 116.01511995\n_cell_angle_beta 114.00596833\n_cell_angle_gamma 89.78675433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.74994 0.237412 0.000557 1.0000\n Li Li2 1.0 0.6270530000000003 0.880461 0.750851 1.0000\n Li Li3 1.0 0.125105 0.873324 0.750723 1.0000\n Li Li4 1.0 0.6246200000000003 0.374745 0.749256 1.0000\n Li Li5 1.0 0.24964300000000014 0.7362800000000002 0.999074 1.0000\n Li Li6 1.0 0.12232799999999983 0.36568399999999984 0.7480129999999997 1.0000\n Li Li7 1.0 0.500463 0.514079 0.503491 1.0000\n Li Li8 1.0 0.9993940000000001 0.9856370000000001 0.4962639999999999 1.0000\n Li Li9 1.0 0.872567 0.615966 0.24852699999999997 1.0000\n Li Li10 1.0 0.374974 0.624756 0.249709 1.0000\n Li Li11 1.0 0.875535 0.123219 0.25125 1.0000\n Li Li12 1.0 0.377534 0.13265 0.251565 1.0000\n Mn Mn1 1.0 0.3745129999999998 0.12397199999999983 0.7494959999999997 1.0000\n Mn Mn2 1.0 0.0006480000000000018 0.500423 0.500942 1.0000\n Mn Mn3 1.0 0.24962 0.749522 0.499748 1.0000\n Mn Mn4 1.0 0.12550199999999995 0.3750819999999999 0.2502709999999999 1.0000\n Mn Mn5 1.0 0.750186 0.749696 0.5000469999999999 1.0000\n Mn Mn6 1.0 0.2502569999999998 0.24970699999999982 0.5001249999999997 1.0000\n Mn Mn7 1.0 0.49894 0.998392 0.999703 1.0000\n Mn Mn8 1.0 0.8748489999999999 0.624908 0.750001 1.0000\n Mn Mn9 1.0 0.49932 0.998165 0.49912 1.0000\n Mn Mn10 1.0 0.749686 0.24953099999999995 0.49982199999999993 1.0000\n Mn Mn11 1.0 0.0029119999999999997 0.998788 0.00151 1.0000\n Mn Mn12 1.0 0.624862 0.874171 0.24963399999999997 1.0000\n Mn Mn13 1.0 0.2500660000000001 0.2503459999999998 0.9999569999999999 1.0000\n Mn Mn14 1.0 0.5009220000000003 0.49868099999999993 0.999397 1.0000\n Mn Mn15 1.0 0.750105 0.750361 4.6e-05 1.0000\n Mn Mn16 1.0 0.9985450000000001 0.498643 0.9996049999999999 1.0000\n O O1 1.0 0.48206999999999994 0.2500730000000001 0.9884789999999999 1.0000\n O O2 1.0 0.37893799999999983 0.909974 0.7574419999999996 1.0000\n O O3 1.0 0.9822460000000001 0.749888 0.988983 1.0000\n O O4 1.0 0.599228 0.117895 0.739281 1.0000\n O O5 1.0 0.23442300000000002 0.5013299999999999 0.4888839999999998 1.0000\n O O6 1.0 0.240631 0.47350100000000006 0.999026 1.0000\n O O7 1.0 0.870667 0.8395719999999999 0.743046 1.0000\n O O8 1.0 0.150005 0.130346 0.760509 1.0000\n O O9 1.0 0.7413310000000003 0.9744529999999999 0.999782 1.0000\n O O10 1.0 0.3705660000000002 0.338167 0.742007 1.0000\n O O11 1.0 0.9913260000000002 0.7254119999999998 0.499582 1.0000\n O O12 1.0 0.6506220000000001 0.6302659999999997 0.7610759999999996 1.0000\n O O13 1.0 0.265561 0.997911 0.511151 1.0000\n O O14 1.0 0.9005980000000001 0.38022400000000006 0.26072 1.0000\n O O15 1.0 0.490929 0.22076000000000004 0.499226 1.0000\n O O16 1.0 0.11957599999999999 0.58883 0.24215099999999992 1.0000\n O O17 1.0 0.8791630000000004 0.409959 0.757107 1.0000\n O O18 1.0 0.508687 0.773296 0.500336 1.0000\n O O19 1.0 0.09963300000000001 0.621375 0.740177 1.0000\n O O20 1.0 0.733501 0.9991930000000001 0.4880829999999998 1.0000\n O O21 1.0 0.350008 0.37073999999999996 0.2395579999999999 1.0000\n O O22 1.0 0.00919299999999993 0.277979 0.50082 1.0000\n O O23 1.0 0.63029 0.659641 0.257181 1.0000\n O O24 1.0 0.259054 0.029918 0.0008979999999999997 1.0000\n O O25 1.0 0.849174 0.871122 0.23893 1.0000\n O O26 1.0 0.13048200000000007 0.161068 0.258282 1.0000\n O O27 1.0 0.758339 0.528873 0.000286 1.0000\n O O28 1.0 0.766338 0.4999799999999998 0.5118719999999997 1.0000\n O O29 1.0 0.400154 0.876801 0.259791 1.0000\n O O30 1.0 0.018072 0.249068 0.011613 1.0000\n O O31 1.0 0.61929 0.08891300000000002 0.242471 1.0000\n O O32 1.0 0.517669 0.749057 0.010956999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn16O32Ni\n_chemical_formula_sum \"Li12 Mn16 O32 Ni1\"\n_cell_length_a 8.357872\n_cell_length_b 8.88809956\n_cell_length_c 10.12754406\n_cell_angle_alpha 116.01511995\n_cell_angle_beta 114.00596833\n_cell_angle_gamma 89.78675433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.74994 0.237412 0.000557 1.0000\n Li Li2 1.0 0.6270530000000003 0.880461 0.750851 1.0000\n Li Li3 1.0 0.125105 0.873324 0.750723 1.0000\n Li Li4 1.0 0.6246200000000003 0.374745 0.749256 1.0000\n Li Li5 1.0 0.24964300000000014 0.7362800000000002 0.999074 1.0000\n Li Li6 1.0 0.12232799999999983 0.36568399999999984 0.7480129999999997 1.0000\n Li Li7 1.0 0.500463 0.514079 0.503491 1.0000\n Li Li8 1.0 0.9993940000000001 0.9856370000000001 0.4962639999999999 1.0000\n Li Li9 1.0 0.872567 0.615966 0.24852699999999997 1.0000\n Li Li10 1.0 0.374974 0.624756 0.249709 1.0000\n Li Li11 1.0 0.875535 0.123219 0.25125 1.0000\n Li Li12 1.0 0.377534 0.13265 0.251565 1.0000\n Mn Mn1 1.0 0.3745129999999998 0.12397199999999983 0.7494959999999997 1.0000\n Mn Mn2 1.0 0.0006480000000000018 0.500423 0.500942 1.0000\n Mn Mn3 1.0 0.24962 0.749522 0.499748 1.0000\n Mn Mn4 1.0 0.12550199999999995 0.3750819999999999 0.2502709999999999 1.0000\n Mn Mn5 1.0 0.750186 0.749696 0.5000469999999999 1.0000\n Mn Mn6 1.0 0.2502569999999998 0.24970699999999982 0.5001249999999997 1.0000\n Mn Mn7 1.0 0.49894 0.998392 0.999703 1.0000\n Mn Mn8 1.0 0.8748489999999999 0.624908 0.750001 1.0000\n Mn Mn9 1.0 0.49932 0.998165 0.49912 1.0000\n Mn Mn10 1.0 0.749686 0.24953099999999995 0.49982199999999993 1.0000\n Mn Mn11 1.0 0.0029119999999999997 0.998788 0.00151 1.0000\n Mn Mn12 1.0 0.624862 0.874171 0.24963399999999997 1.0000\n Mn Mn13 1.0 0.2500660000000001 0.2503459999999998 0.9999569999999999 1.0000\n Mn Mn14 1.0 0.5009220000000003 0.49868099999999993 0.999397 1.0000\n Mn Mn15 1.0 0.750105 0.750361 4.6e-05 1.0000\n Mn Mn16 1.0 0.9985450000000001 0.498643 0.9996049999999999 1.0000\n O O1 1.0 0.48206999999999994 0.2500730000000001 0.9884789999999999 1.0000\n O O2 1.0 0.37893799999999983 0.909974 0.7574419999999996 1.0000\n O O3 1.0 0.9822460000000001 0.749888 0.988983 1.0000\n O O4 1.0 0.599228 0.117895 0.739281 1.0000\n O O5 1.0 0.23442300000000002 0.5013299999999999 0.4888839999999998 1.0000\n O O6 1.0 0.240631 0.47350100000000006 0.999026 1.0000\n O O7 1.0 0.870667 0.8395719999999999 0.743046 1.0000\n O O8 1.0 0.150005 0.130346 0.760509 1.0000\n O O9 1.0 0.7413310000000003 0.9744529999999999 0.999782 1.0000\n O O10 1.0 0.3705660000000002 0.338167 0.742007 1.0000\n O O11 1.0 0.9913260000000002 0.7254119999999998 0.499582 1.0000\n O O12 1.0 0.6506220000000001 0.6302659999999997 0.7610759999999996 1.0000\n O O13 1.0 0.265561 0.997911 0.511151 1.0000\n O O14 1.0 0.9005980000000001 0.38022400000000006 0.26072 1.0000\n O O15 1.0 0.490929 0.22076000000000004 0.499226 1.0000\n O O16 1.0 0.11957599999999999 0.58883 0.24215099999999992 1.0000\n O O17 1.0 0.8791630000000004 0.409959 0.757107 1.0000\n O O18 1.0 0.508687 0.773296 0.500336 1.0000\n O O19 1.0 0.09963300000000001 0.621375 0.740177 1.0000\n O O20 1.0 0.733501 0.9991930000000001 0.4880829999999998 1.0000\n O O21 1.0 0.350008 0.37073999999999996 0.2395579999999999 1.0000\n O O22 1.0 0.00919299999999993 0.277979 0.50082 1.0000\n O O23 1.0 0.63029 0.659641 0.257181 1.0000\n O O24 1.0 0.259054 0.029918 0.0008979999999999997 1.0000\n O O25 1.0 0.849174 0.871122 0.23893 1.0000\n O O26 1.0 0.13048200000000007 0.161068 0.258282 1.0000\n O O27 1.0 0.758339 0.528873 0.000286 1.0000\n O O28 1.0 0.766338 0.4999799999999998 0.5118719999999997 1.0000\n O O29 1.0 0.400154 0.876801 0.259791 1.0000\n O O30 1.0 0.018072 0.249068 0.011613 1.0000\n O O31 1.0 0.61929 0.08891300000000002 0.242471 1.0000\n O O32 1.0 0.517669 0.749057 0.010956999999999995 1.0000\n Ni Ni1 1.0 0.8278301540000003 0.5451743259999999 0.6547971199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e612bed-f2ae-419d-a5c2-46ea3f1d6bf5", "mp_id": "mp-1105260", "action_prompt": "Insert a U atom in the line between atoms at indices 4 and 5, and the inserted atom must be 1.25 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2U\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2 U1\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n U U1 1.0 0.43304177799999993 0.433041778 0.5733538560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d63f671c-3926-4e5a-a374-0c022311cbd4", "mp_id": "mp-1178619", "action_prompt": "Insert a H atom in the line between atoms at indices 25 and 39, and the inserted atom must be 3.06 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Cl8O32\n_chemical_formula_sum \"Zr2 Cl8 O32\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Cl8O32H\n_chemical_formula_sum \"Zr2 Cl8 O32 H1\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n H H1 1.0 0.18387609800000007 0.7525007680000001 0.459646078 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "55bd9021-e000-4a93-bf75-111bac7a67a6", "mp_id": "mp-581602", "action_prompt": "Insert a Si atom in the line between atoms at indices 10 and 4, and the inserted atom must be 36.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn12S12\n_chemical_formula_sum \"Zn12 S12\"\n_cell_length_a 37.83798865\n_cell_length_b 37.83798863\n_cell_length_c 37.83798932\n_cell_angle_alpha 5.84502688000007\n_cell_angle_beta 5.8450271900000885\n_cell_angle_gamma 5.845026259999922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.08333572000000004 0.08333571999999996 0.08333572000000002 1.0000\n Zn Zn2 1.0 0.5277863200000005 0.5277863199999997 0.52778632 1.0000\n Zn Zn3 1.0 0.16667368999999996 0.16667369000000004 0.16667369 1.0000\n Zn Zn4 1.0 0.3888865800000001 0.3888865799999999 0.3888865799999999 1.0000\n Zn Zn5 1.0 0.9166695100000005 0.9166695099999994 0.91666951 1.0000\n Zn Zn6 1.0 0.44445867 0.44445867 0.44445867 1.0000\n Zn Zn7 1.0 0.2777926700000001 0.27779267 0.27779267 1.0000\n Zn Zn8 1.0 0.8055501200000005 0.8055501199999994 0.80555012 1.0000\n Zn Zn9 1.0 3.9300000000000005e-06 3.93e-06 3.93e-06 1.0000\n Zn Zn10 1.0 0.6388876800000003 0.6388876799999998 0.63888768 1.0000\n Zn Zn11 1.0 0.22222869000000003 0.22222869 0.22222869 1.0000\n Zn Zn12 1.0 0.6944598500000008 0.6944598499999993 0.69445985 1.0000\n S S1 1.0 0.2986063400000001 0.29860634 0.29860634 1.0000\n S S2 1.0 0.5486223200000006 0.5486223199999994 0.54862232 1.0000\n S S3 1.0 0.2430345300000001 0.24303452999999997 0.24303453 1.0000\n S S4 1.0 0.9375115000000005 0.9375114999999998 0.9375114999999999 1.0000\n S S5 1.0 0.6596997400000005 0.6596997399999994 0.65969974 1.0000\n S S6 1.0 0.02084464 0.02084463999999999 0.020844639999999998 1.0000\n S S7 1.0 0.8263788200000005 0.8263788199999994 0.82637882 1.0000\n S S8 1.0 0.10417808 0.10417807999999999 0.10417808 1.0000\n S S9 1.0 0.40970004000000004 0.40970004 0.40970004 1.0000\n S S10 1.0 0.18748351000000005 0.18748350999999996 0.18748351 1.0000\n S S11 1.0 0.4652693199999999 0.46526932 0.46526932 1.0000\n S S12 1.0 0.7152737400000002 0.7152737399999998 0.71527374 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn12S12Si\n_chemical_formula_sum \"Zn12 S12 Si1\"\n_cell_length_a 37.83798865\n_cell_length_b 37.83798863\n_cell_length_c 37.83798932\n_cell_angle_alpha 5.84502688000007\n_cell_angle_beta 5.8450271900000885\n_cell_angle_gamma 5.845026259999922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.08333572000000004 0.08333571999999996 0.08333572000000002 1.0000\n Zn Zn2 1.0 0.5277863200000005 0.5277863199999997 0.52778632 1.0000\n Zn Zn3 1.0 0.16667368999999996 0.16667369000000004 0.16667369 1.0000\n Zn Zn4 1.0 0.3888865800000001 0.3888865799999999 0.3888865799999999 1.0000\n Zn Zn5 1.0 0.9166695100000005 0.9166695099999994 0.91666951 1.0000\n Zn Zn6 1.0 0.44445867 0.44445867 0.44445867 1.0000\n Zn Zn7 1.0 0.2777926700000001 0.27779267 0.27779267 1.0000\n Zn Zn8 1.0 0.8055501200000005 0.8055501199999994 0.80555012 1.0000\n Zn Zn9 1.0 3.9300000000000005e-06 3.93e-06 3.93e-06 1.0000\n Zn Zn10 1.0 0.6388876800000003 0.6388876799999998 0.63888768 1.0000\n Zn Zn11 1.0 0.22222869000000003 0.22222869 0.22222869 1.0000\n Zn Zn12 1.0 0.6944598500000008 0.6944598499999993 0.69445985 1.0000\n S S1 1.0 0.2986063400000001 0.29860634 0.29860634 1.0000\n S S2 1.0 0.5486223200000006 0.5486223199999994 0.54862232 1.0000\n S S3 1.0 0.2430345300000001 0.24303452999999997 0.24303453 1.0000\n S S4 1.0 0.9375115000000005 0.9375114999999998 0.9375114999999999 1.0000\n S S5 1.0 0.6596997400000005 0.6596997399999994 0.65969974 1.0000\n S S6 1.0 0.02084464 0.02084463999999999 0.020844639999999998 1.0000\n S S7 1.0 0.8263788200000005 0.8263788199999994 0.82637882 1.0000\n S S8 1.0 0.10417808 0.10417807999999999 0.10417808 1.0000\n S S9 1.0 0.40970004000000004 0.40970004 0.40970004 1.0000\n S S10 1.0 0.18748351000000005 0.18748350999999996 0.18748351 1.0000\n S S11 1.0 0.4652693199999999 0.46526932 0.46526932 1.0000\n S S12 1.0 0.7152737400000002 0.7152737399999998 0.71527374 1.0000\n Si Si1 1.0 0.5486158754000005 0.5486158753999997 0.5486158754 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c05291e0-cc42-449e-91c7-91a00e503bbd", "mp_id": "mp-1195898", "action_prompt": "Insert a S atom in the line between atoms at indices 59 and 19, and the inserted atom must be 4.77 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na32Fe8O24\n_chemical_formula_sum \"Na32 Fe8 O24\"\n_cell_length_a 8.27161625\n_cell_length_b 10.735101730000002\n_cell_length_c 11.804437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.32355269\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.876338 0.374221 0.290108 1.0000\n Na Na2 1.0 0.123662 0.125779 0.7901080000000001 1.0000\n Na Na3 1.0 0.12366200000000008 0.625779 0.709892 1.0000\n Na Na4 1.0 0.876338 0.874221 0.20989200000000005 1.0000\n Na Na5 1.0 0.926125 0.356279 0.8082980000000001 1.0000\n Na Na6 1.0 0.073875 0.143721 0.308298 1.0000\n Na Na7 1.0 0.07387500000000008 0.643721 0.19170200000000004 1.0000\n Na Na8 1.0 0.926125 0.856279 0.691702 1.0000\n Na Na9 1.0 0.6930660000000003 0.027939999999999996 0.706997 1.0000\n Na Na10 1.0 0.306934 0.47205999999999987 0.206997 1.0000\n Na Na11 1.0 0.306934 0.97206 0.293003 1.0000\n Na Na12 1.0 0.6930660000000003 0.52794 0.793003 1.0000\n Na Na13 1.0 0.607525 0.13088 0.961394 1.0000\n Na Na14 1.0 0.392475 0.36911999999999995 0.461394 1.0000\n Na Na15 1.0 0.39247499999999996 0.8691199999999999 0.03860600000000001 1.0000\n Na Na16 1.0 0.607525 0.6308799999999999 0.5386060000000001 1.0000\n Na Na17 1.0 0.802134 0.459654 0.029741 1.0000\n Na Na18 1.0 0.197866 0.040346 0.529741 1.0000\n Na Na19 1.0 0.19786599999999985 0.5403459999999999 0.970259 1.0000\n Na Na20 1.0 0.8021339999999999 0.9596539999999999 0.470259 1.0000\n Na Na21 1.0 0.41685400000000017 0.357771 0.9532620000000002 1.0000\n Na Na22 1.0 0.5831459999999999 0.142229 0.45326200000000005 1.0000\n Na Na23 1.0 0.583146 0.642229 0.046738 1.0000\n Na Na24 1.0 0.41685400000000017 0.857771 0.5467380000000001 1.0000\n Na Na25 1.0 0.31993 0.43396899999999994 0.725296 1.0000\n Na Na26 1.0 0.6800700000000003 0.066031 0.225296 1.0000\n Na Na27 1.0 0.6800700000000003 0.566031 0.27470400000000006 1.0000\n Na Na28 1.0 0.31993 0.933969 0.7747040000000002 1.0000\n Na Na29 1.0 0.8254409999999998 0.4440919999999999 0.536959 1.0000\n Na Na30 1.0 0.174559 0.05590799999999999 0.036959 1.0000\n Na Na31 1.0 0.174559 0.555908 0.463041 1.0000\n Na Na32 1.0 0.8254409999999999 0.9440919999999999 0.963041 1.0000\n Fe Fe1 1.0 0.537343 0.256 0.697563 1.0000\n Fe Fe2 1.0 0.462657 0.24399999999999994 0.19756300000000002 1.0000\n Fe Fe3 1.0 0.462657 0.744 0.302437 1.0000\n Fe Fe4 1.0 0.537343 0.756 0.8024370000000001 1.0000\n Fe Fe5 1.0 0.988228 0.243962 0.558882 1.0000\n Fe Fe6 1.0 0.011772000000000015 0.256038 0.05888200000000001 1.0000\n Fe Fe7 1.0 0.011772000000000015 0.756038 0.44111800000000007 1.0000\n Fe Fe8 1.0 0.9882279999999998 0.7439619999999999 0.941118 1.0000\n O O1 1.0 0.45751200000000014 0.082468 0.632351 1.0000\n O O2 1.0 0.542488 0.417532 0.132351 1.0000\n O O3 1.0 0.542488 0.917532 0.36764900000000006 1.0000\n O O4 1.0 0.4575119999999999 0.5824679999999999 0.867649 1.0000\n O O5 1.0 0.623303 0.300308 0.848054 1.0000\n O O6 1.0 0.3766970000000001 0.199692 0.3480540000000001 1.0000\n O O7 1.0 0.37669700000000017 0.699692 0.151946 1.0000\n O O8 1.0 0.623303 0.8003079999999999 0.651946 1.0000\n O O9 1.0 0.5647260000000003 0.420256 0.618267 1.0000\n O O10 1.0 0.435274 0.079744 0.11826700000000002 1.0000\n O O11 1.0 0.435274 0.579744 0.381733 1.0000\n O O12 1.0 0.5647260000000003 0.9202559999999997 0.881733 1.0000\n O O13 1.0 0.922513 0.079456 0.12227200000000003 1.0000\n O O14 1.0 0.07748700000000004 0.420544 0.622272 1.0000\n O O15 1.0 0.07748700000000003 0.920544 0.877728 1.0000\n O O16 1.0 0.922513 0.5794559999999999 0.37772800000000006 1.0000\n O O17 1.0 0.972366 0.080875 0.629918 1.0000\n O O18 1.0 0.02763399999999999 0.419125 0.129918 1.0000\n O O19 1.0 0.02763400000000004 0.919125 0.37008200000000013 1.0000\n O O20 1.0 0.972366 0.580875 0.870082 1.0000\n O O21 1.0 0.876321 0.218888 0.4144190000000001 1.0000\n O O22 1.0 0.123679 0.281112 0.9144190000000002 1.0000\n O O23 1.0 0.12367900000000007 0.781112 0.585581 1.0000\n O O24 1.0 0.8763209999999999 0.7188879999999999 0.08558100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na32Fe8O24S\n_chemical_formula_sum \"Na32 Fe8 O24 S1\"\n_cell_length_a 8.27161625\n_cell_length_b 10.735101730000002\n_cell_length_c 11.804437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.32355269\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.876338 0.374221 0.290108 1.0000\n Na Na2 1.0 0.123662 0.125779 0.7901080000000001 1.0000\n Na Na3 1.0 0.12366200000000008 0.625779 0.709892 1.0000\n Na Na4 1.0 0.876338 0.874221 0.20989200000000005 1.0000\n Na Na5 1.0 0.926125 0.356279 0.8082980000000001 1.0000\n Na Na6 1.0 0.073875 0.143721 0.308298 1.0000\n Na Na7 1.0 0.07387500000000008 0.643721 0.19170200000000004 1.0000\n Na Na8 1.0 0.926125 0.856279 0.691702 1.0000\n Na Na9 1.0 0.6930660000000003 0.027939999999999996 0.706997 1.0000\n Na Na10 1.0 0.306934 0.47205999999999987 0.206997 1.0000\n Na Na11 1.0 0.306934 0.97206 0.293003 1.0000\n Na Na12 1.0 0.6930660000000003 0.52794 0.793003 1.0000\n Na Na13 1.0 0.607525 0.13088 0.961394 1.0000\n Na Na14 1.0 0.392475 0.36911999999999995 0.461394 1.0000\n Na Na15 1.0 0.39247499999999996 0.8691199999999999 0.03860600000000001 1.0000\n Na Na16 1.0 0.607525 0.6308799999999999 0.5386060000000001 1.0000\n Na Na17 1.0 0.802134 0.459654 0.029741 1.0000\n Na Na18 1.0 0.197866 0.040346 0.529741 1.0000\n Na Na19 1.0 0.19786599999999985 0.5403459999999999 0.970259 1.0000\n Na Na20 1.0 0.8021339999999999 0.9596539999999999 0.470259 1.0000\n Na Na21 1.0 0.41685400000000017 0.357771 0.9532620000000002 1.0000\n Na Na22 1.0 0.5831459999999999 0.142229 0.45326200000000005 1.0000\n Na Na23 1.0 0.583146 0.642229 0.046738 1.0000\n Na Na24 1.0 0.41685400000000017 0.857771 0.5467380000000001 1.0000\n Na Na25 1.0 0.31993 0.43396899999999994 0.725296 1.0000\n Na Na26 1.0 0.6800700000000003 0.066031 0.225296 1.0000\n Na Na27 1.0 0.6800700000000003 0.566031 0.27470400000000006 1.0000\n Na Na28 1.0 0.31993 0.933969 0.7747040000000002 1.0000\n Na Na29 1.0 0.8254409999999998 0.4440919999999999 0.536959 1.0000\n Na Na30 1.0 0.174559 0.05590799999999999 0.036959 1.0000\n Na Na31 1.0 0.174559 0.555908 0.463041 1.0000\n Na Na32 1.0 0.8254409999999999 0.9440919999999999 0.963041 1.0000\n Fe Fe1 1.0 0.537343 0.256 0.697563 1.0000\n Fe Fe2 1.0 0.462657 0.24399999999999994 0.19756300000000002 1.0000\n Fe Fe3 1.0 0.462657 0.744 0.302437 1.0000\n Fe Fe4 1.0 0.537343 0.756 0.8024370000000001 1.0000\n Fe Fe5 1.0 0.988228 0.243962 0.558882 1.0000\n Fe Fe6 1.0 0.011772000000000015 0.256038 0.05888200000000001 1.0000\n Fe Fe7 1.0 0.011772000000000015 0.756038 0.44111800000000007 1.0000\n Fe Fe8 1.0 0.9882279999999998 0.7439619999999999 0.941118 1.0000\n O O1 1.0 0.45751200000000014 0.082468 0.632351 1.0000\n O O2 1.0 0.542488 0.417532 0.132351 1.0000\n O O3 1.0 0.542488 0.917532 0.36764900000000006 1.0000\n O O4 1.0 0.4575119999999999 0.5824679999999999 0.867649 1.0000\n O O5 1.0 0.623303 0.300308 0.848054 1.0000\n O O6 1.0 0.3766970000000001 0.199692 0.3480540000000001 1.0000\n O O7 1.0 0.37669700000000017 0.699692 0.151946 1.0000\n O O8 1.0 0.623303 0.8003079999999999 0.651946 1.0000\n O O9 1.0 0.5647260000000003 0.420256 0.618267 1.0000\n O O10 1.0 0.435274 0.079744 0.11826700000000002 1.0000\n O O11 1.0 0.435274 0.579744 0.381733 1.0000\n O O12 1.0 0.5647260000000003 0.9202559999999997 0.881733 1.0000\n O O13 1.0 0.922513 0.079456 0.12227200000000003 1.0000\n O O14 1.0 0.07748700000000004 0.420544 0.622272 1.0000\n O O15 1.0 0.07748700000000003 0.920544 0.877728 1.0000\n O O16 1.0 0.922513 0.5794559999999999 0.37772800000000006 1.0000\n O O17 1.0 0.972366 0.080875 0.629918 1.0000\n O O18 1.0 0.02763399999999999 0.419125 0.129918 1.0000\n O O19 1.0 0.02763400000000004 0.919125 0.37008200000000013 1.0000\n O O20 1.0 0.972366 0.580875 0.870082 1.0000\n O O21 1.0 0.876321 0.218888 0.4144190000000001 1.0000\n O O22 1.0 0.123679 0.281112 0.9144190000000002 1.0000\n O O23 1.0 0.12367900000000007 0.781112 0.585581 1.0000\n O O24 1.0 0.8763209999999999 0.7188879999999999 0.08558100000000002 1.0000\n S S1 1.0 0.8509905839999998 0.850944427 0.5850082010000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0586029b-4fe4-4219-88fa-a299d7a9b0f5", "mp_id": "mp-2589", "action_prompt": "Insert a O atom in the line between atoms at indices 11 and 10, and the inserted atom must be 3.98 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4O8\n_chemical_formula_sum \"Mg4 O8\"\n_cell_length_a 4.82861247\n_cell_length_b 4.82861247\n_cell_length_c 4.82861247\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.41057556 0.08942444 0.91057556 1.0000\n O O2 1.0 0.08942444 0.91057556 0.41057556 1.0000\n O O3 1.0 0.91057556 0.41057556 0.08942444 1.0000\n O O4 1.0 0.58942444 0.58942444 0.58942444 1.0000\n O O5 1.0 0.41057556 0.41057556 0.41057556 1.0000\n O O6 1.0 0.08942444 0.58942444 0.91057556 1.0000\n O O7 1.0 0.91057556 0.08942444 0.58942444 1.0000\n O O8 1.0 0.58942444 0.91057556 0.08942444 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4O9\n_chemical_formula_sum \"Mg4 O9\"\n_cell_length_a 4.82861247\n_cell_length_b 4.82861247\n_cell_length_c 4.82861247\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.41057556 0.08942444 0.91057556 1.0000\n O O2 1.0 0.08942444 0.91057556 0.41057556 1.0000\n O O3 1.0 0.91057556 0.41057556 0.08942444 1.0000\n O O4 1.0 0.58942444 0.58942444 0.58942444 1.0000\n O O5 1.0 0.41057556 0.41057556 0.41057556 1.0000\n O O6 1.0 0.08942444 0.58942444 0.91057556 1.0000\n O O7 1.0 0.91057556 0.08942444 0.58942444 1.0000\n O O8 1.0 0.58942444 0.91057556 0.08942444 1.0000\n O O9 1.0 0.8508414516799999 0.24215854831999997 0.49642444 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "453da427-6db3-4eda-9ce6-18073f6b67a2", "mp_id": "mp-761038", "action_prompt": "Insert a Pr atom in the line between atoms at indices 23 and 22, and the inserted atom must be 4.91 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Ni4P6O24\n_chemical_formula_sum \"Li10 Ni4 P6 O24\"\n_cell_length_a 8.318733\n_cell_length_b 8.35928295\n_cell_length_c 9.17467443\n_cell_angle_alpha 63.41981986\n_cell_angle_beta 63.34008638\n_cell_angle_gamma 60.19371216\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.272209 0.926815 0.133197 1.0000\n Li Li2 1.0 0.923093 0.687214 0.112086 1.0000\n Li Li3 1.0 0.6927970000000003 0.27511500000000016 0.10153200000000001 1.0000\n Li Li4 1.0 0.89982 0.4623820000000002 0.420489 1.0000\n Li Li5 1.0 0.483802 0.21356099999999997 0.40854 1.0000\n Li Li6 1.0 0.5161979999999996 0.7864389999999999 0.5914600000000003 1.0000\n Li Li7 1.0 0.10017999999999995 0.5376179999999998 0.5795110000000002 1.0000\n Li Li8 1.0 0.30720300000000045 0.724885 0.898468 1.0000\n Li Li9 1.0 0.07690700000000002 0.31278600000000006 0.887914 1.0000\n Li Li10 1.0 0.727791 0.07318500000000006 0.866803 1.0000\n Ni Ni1 1.0 0.65437 0.653655 0.043485 1.0000\n Ni Ni2 1.0 0.142794 0.12675400000000003 0.575702 1.0000\n Ni Ni3 1.0 0.8572059999999999 0.873246 0.4242980000000001 1.0000\n Ni Ni4 1.0 0.34563000000000016 0.34634499999999996 0.956515 1.0000\n P P1 1.0 0.954833 0.25487 0.24844600000000008 1.0000\n P P2 1.0 0.546937 0.957602 0.2425960000000001 1.0000\n P P3 1.0 0.253805 0.544659 0.2432910000000001 1.0000\n P P4 1.0 0.7461949999999998 0.4553409999999999 0.7567090000000003 1.0000\n P P5 1.0 0.45306300000000005 0.04239799999999997 0.757404 1.0000\n P P6 1.0 0.04516699999999981 0.7451299999999998 0.7515540000000004 1.0000\n O O1 1.0 0.14393899999999998 0.20626700000000006 0.09782600000000004 1.0000\n O O2 1.0 0.8345270000000004 0.47529 0.204575 1.0000\n O O3 1.0 0.498889 0.837152 0.193598 1.0000\n O O4 1.0 0.5479240000000003 0.15177 0.098211 1.0000\n O O5 1.0 0.19991800000000012 0.5436700000000003 0.100949 1.0000\n O O6 1.0 0.9988500000000001 0.201124 0.412174 1.0000\n O O7 1.0 0.753581 0.845282 0.266921 1.0000\n O O8 1.0 0.40620300000000004 0.999682 0.41314900000000016 1.0000\n O O9 1.0 0.47473 0.484487 0.198501 1.0000\n O O10 1.0 0.13866499999999987 0.7482120000000001 0.2659450000000001 1.0000\n O O11 1.0 0.19336799999999996 0.39810899999999994 0.41630700000000015 1.0000\n O O12 1.0 0.8366909999999999 0.145523 0.26773 1.0000\n O O13 1.0 0.16330899999999987 0.8544770000000002 0.73227 1.0000\n O O14 1.0 0.8066319999999998 0.601891 0.5836930000000004 1.0000\n O O15 1.0 0.861335 0.25178799999999996 0.7340550000000003 1.0000\n O O16 1.0 0.5252699999999999 0.5155129999999999 0.8014990000000003 1.0000\n O O17 1.0 0.593797 0.0003179999999998956 0.5868510000000003 1.0000\n O O18 1.0 0.246419 0.15471799999999994 0.7330790000000003 1.0000\n O O19 1.0 0.001149999999999844 0.7988760000000004 0.587826 1.0000\n O O20 1.0 0.800082 0.45632999999999996 0.899051 1.0000\n O O21 1.0 0.4520759999999999 0.84823 0.9017890000000003 1.0000\n O O22 1.0 0.5011110000000001 0.162848 0.806402 1.0000\n O O23 1.0 0.16547300000000004 0.52471 0.7954250000000003 1.0000\n O O24 1.0 0.8560609999999998 0.793733 0.902174 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Ni4P6O24Pr\n_chemical_formula_sum \"Li10 Ni4 P6 O24 Pr1\"\n_cell_length_a 8.318733\n_cell_length_b 8.35928295\n_cell_length_c 9.17467443\n_cell_angle_alpha 63.41981986\n_cell_angle_beta 63.34008638\n_cell_angle_gamma 60.19371216\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.272209 0.926815 0.133197 1.0000\n Li Li2 1.0 0.923093 0.687214 0.112086 1.0000\n Li Li3 1.0 0.6927970000000003 0.27511500000000016 0.10153200000000001 1.0000\n Li Li4 1.0 0.89982 0.4623820000000002 0.420489 1.0000\n Li Li5 1.0 0.483802 0.21356099999999997 0.40854 1.0000\n Li Li6 1.0 0.5161979999999996 0.7864389999999999 0.5914600000000003 1.0000\n Li Li7 1.0 0.10017999999999995 0.5376179999999998 0.5795110000000002 1.0000\n Li Li8 1.0 0.30720300000000045 0.724885 0.898468 1.0000\n Li Li9 1.0 0.07690700000000002 0.31278600000000006 0.887914 1.0000\n Li Li10 1.0 0.727791 0.07318500000000006 0.866803 1.0000\n Ni Ni1 1.0 0.65437 0.653655 0.043485 1.0000\n Ni Ni2 1.0 0.142794 0.12675400000000003 0.575702 1.0000\n Ni Ni3 1.0 0.8572059999999999 0.873246 0.4242980000000001 1.0000\n Ni Ni4 1.0 0.34563000000000016 0.34634499999999996 0.956515 1.0000\n P P1 1.0 0.954833 0.25487 0.24844600000000008 1.0000\n P P2 1.0 0.546937 0.957602 0.2425960000000001 1.0000\n P P3 1.0 0.253805 0.544659 0.2432910000000001 1.0000\n P P4 1.0 0.7461949999999998 0.4553409999999999 0.7567090000000003 1.0000\n P P5 1.0 0.45306300000000005 0.04239799999999997 0.757404 1.0000\n P P6 1.0 0.04516699999999981 0.7451299999999998 0.7515540000000004 1.0000\n O O1 1.0 0.14393899999999998 0.20626700000000006 0.09782600000000004 1.0000\n O O2 1.0 0.8345270000000004 0.47529 0.204575 1.0000\n O O3 1.0 0.498889 0.837152 0.193598 1.0000\n O O4 1.0 0.5479240000000003 0.15177 0.098211 1.0000\n O O5 1.0 0.19991800000000012 0.5436700000000003 0.100949 1.0000\n O O6 1.0 0.9988500000000001 0.201124 0.412174 1.0000\n O O7 1.0 0.753581 0.845282 0.266921 1.0000\n O O8 1.0 0.40620300000000004 0.999682 0.41314900000000016 1.0000\n O O9 1.0 0.47473 0.484487 0.198501 1.0000\n O O10 1.0 0.13866499999999987 0.7482120000000001 0.2659450000000001 1.0000\n O O11 1.0 0.19336799999999996 0.39810899999999994 0.41630700000000015 1.0000\n O O12 1.0 0.8366909999999999 0.145523 0.26773 1.0000\n O O13 1.0 0.16330899999999987 0.8544770000000002 0.73227 1.0000\n O O14 1.0 0.8066319999999998 0.601891 0.5836930000000004 1.0000\n O O15 1.0 0.861335 0.25178799999999996 0.7340550000000003 1.0000\n O O16 1.0 0.5252699999999999 0.5155129999999999 0.8014990000000003 1.0000\n O O17 1.0 0.593797 0.0003179999999998956 0.5868510000000003 1.0000\n O O18 1.0 0.246419 0.15471799999999994 0.7330790000000003 1.0000\n O O19 1.0 0.001149999999999844 0.7988760000000004 0.587826 1.0000\n O O20 1.0 0.800082 0.45632999999999996 0.899051 1.0000\n O O21 1.0 0.4520759999999999 0.84823 0.9017890000000003 1.0000\n O O22 1.0 0.5011110000000001 0.162848 0.806402 1.0000\n O O23 1.0 0.16547300000000004 0.52471 0.7954250000000003 1.0000\n O O24 1.0 0.8560609999999998 0.793733 0.902174 1.0000\n Pr Pr1 1.0 0.507568195 0.715839386 0.176714501 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "428e9f17-9382-4044-8640-fdaca080ba0d", "mp_id": "mp-1194528", "action_prompt": "Insert a Al atom in the line between atoms at indices 5 and 8, and the inserted atom must be 4.10 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Fe12Sn12\n_chemical_formula_sum \"Dy2 Fe12 Sn12\"\n_cell_length_a 10.3699004\n_cell_length_b 10.3699004\n_cell_length_c 5.412103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 128.86439674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8728410000000002 0.127159 0.7499999999999999 1.0000\n Dy Dy2 1.0 0.1271590000000001 0.872841 0.24999999999999994 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.0 0.49999999999999983 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.7538550000000002 0.753855 0.0 1.0000\n Fe Fe6 1.0 0.7538550000000002 0.753855 0.49999999999999983 1.0000\n Fe Fe7 1.0 0.24614500000000003 0.246145 0.0 1.0000\n Fe Fe8 1.0 0.24614500000000003 0.246145 0.49999999999999983 1.0000\n Fe Fe9 1.0 0.627665 0.87825 0.24999999999999994 1.0000\n Fe Fe10 1.0 0.87825 0.627665 0.7499999999999999 1.0000\n Fe Fe11 1.0 0.3723350000000001 0.12175 0.7499999999999999 1.0000\n Fe Fe12 1.0 0.12175 0.372335 0.24999999999999994 1.0000\n Sn Sn1 1.0 0.5383640000000001 0.787068 0.7499999999999999 1.0000\n Sn Sn2 1.0 0.7870680000000001 0.538364 0.24999999999999994 1.0000\n Sn Sn3 1.0 0.46163600000000005 0.212932 0.24999999999999994 1.0000\n Sn Sn4 1.0 0.212932 0.461636 0.7499999999999999 1.0000\n Sn Sn5 1.0 0.95688 0.04312 0.24999999999999994 1.0000\n Sn Sn6 1.0 0.043119999999999936 0.95688 0.7499999999999999 1.0000\n Sn Sn7 1.0 0.4578730000000001 0.542127 0.24999999999999994 1.0000\n Sn Sn8 1.0 0.542127 0.457873 0.7499999999999999 1.0000\n Sn Sn9 1.0 0.7887150000000002 0.211285 0.24999999999999994 1.0000\n Sn Sn10 1.0 0.2112850000000002 0.788715 0.7499999999999999 1.0000\n Sn Sn11 1.0 0.29428 0.70572 0.24999999999999994 1.0000\n Sn Sn12 1.0 0.70572 0.294281 0.7499999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Fe12Sn12Al\n_chemical_formula_sum \"Dy2 Fe12 Sn12 Al1\"\n_cell_length_a 10.3699004\n_cell_length_b 10.3699004\n_cell_length_c 5.412103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 128.86439674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8728410000000002 0.127159 0.7499999999999999 1.0000\n Dy Dy2 1.0 0.1271590000000001 0.872841 0.24999999999999994 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.0 0.49999999999999983 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.7538550000000002 0.753855 0.0 1.0000\n Fe Fe6 1.0 0.7538550000000002 0.753855 0.49999999999999983 1.0000\n Fe Fe7 1.0 0.24614500000000003 0.246145 0.0 1.0000\n Fe Fe8 1.0 0.24614500000000003 0.246145 0.49999999999999983 1.0000\n Fe Fe9 1.0 0.627665 0.87825 0.24999999999999994 1.0000\n Fe Fe10 1.0 0.87825 0.627665 0.7499999999999999 1.0000\n Fe Fe11 1.0 0.3723350000000001 0.12175 0.7499999999999999 1.0000\n Fe Fe12 1.0 0.12175 0.372335 0.24999999999999994 1.0000\n Sn Sn1 1.0 0.5383640000000001 0.787068 0.7499999999999999 1.0000\n Sn Sn2 1.0 0.7870680000000001 0.538364 0.24999999999999994 1.0000\n Sn Sn3 1.0 0.46163600000000005 0.212932 0.24999999999999994 1.0000\n Sn Sn4 1.0 0.212932 0.461636 0.7499999999999999 1.0000\n Sn Sn5 1.0 0.95688 0.04312 0.24999999999999994 1.0000\n Sn Sn6 1.0 0.043119999999999936 0.95688 0.7499999999999999 1.0000\n Sn Sn7 1.0 0.4578730000000001 0.542127 0.24999999999999994 1.0000\n Sn Sn8 1.0 0.542127 0.457873 0.7499999999999999 1.0000\n Sn Sn9 1.0 0.7887150000000002 0.211285 0.24999999999999994 1.0000\n Sn Sn10 1.0 0.2112850000000002 0.788715 0.7499999999999999 1.0000\n Sn Sn11 1.0 0.29428 0.70572 0.24999999999999994 1.0000\n Sn Sn12 1.0 0.70572 0.294281 0.7499999999999999 1.0000\n Al Al1 1.0 0.18682405499999996 0.30732405499999993 0.12049999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec97a7ac-4c8d-4c75-85ad-ea095858ac58", "mp_id": "mp-2212246", "action_prompt": "Insert a K atom in the line between atoms at indices 3 and 9, and the inserted atom must be 2.64 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Nb4O18\n_chemical_formula_sum \"Sr8 Nb4 O18\"\n_cell_length_a 5.90872405\n_cell_length_b 5.90872062\n_cell_length_c 15.762812549999998\n_cell_angle_alpha 90.00005021\n_cell_angle_beta 89.99995657\n_cell_angle_gamma 120.00006697999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.66666735 0.33333216 0.13864723 1.0000\n Sr Sr2 1.0 0.33333419 0.66666786 0.63970968 1.0000\n Sr Sr3 1.0 0.33333329 0.66666678 0.8613585 1.0000\n Sr Sr4 1.0 0.66666545 0.33333338 0.36028900999999985 1.0000\n Sr Sr5 1.0 0.99999916 0.99999931 0.2499644699999999 1.0000\n Sr Sr6 1.0 0.9999996999999998 0.9999997899999999 2.4999999999999983e-07 1.0000\n Sr Sr7 1.0 3.7999999999999975e-07 1.3299999999999998e-06 0.75004095 1.0000\n Sr Sr8 1.0 0.99999982 3.199999999999997e-07 0.4999987699999998 1.0000\n Nb Nb1 1.0 0.66666913 0.33333447 0.65421474 1.0000\n Nb Nb2 1.0 0.66666498 0.33333321 0.84643604 1.0000\n Nb Nb3 1.0 0.33332917 0.66666433 0.3457902 1.0000\n Nb Nb4 1.0 0.33333403 0.66666479 0.15355735 1.0000\n O O1 1.0 0.07943443999999997 0.3482047 0.10230006 1.0000\n O O2 1.0 0.34793016 0.26809937 0.6030276 1.0000\n O O3 1.0 0.6520818299999999 0.7319048199999999 0.39697534 1.0000\n O O4 1.0 0.44636918 0.03602715 0.7503100699999997 1.0000\n O O5 1.0 0.41033839 0.44637206 0.24969047 1.0000\n O O6 1.0 0.34822144999999993 0.26877546 0.89769474 1.0000\n O O7 1.0 0.26877218 0.92056358 0.10229938 1.0000\n O O8 1.0 0.58965677 0.55363126 0.75031019 1.0000\n O O9 1.0 0.92055331 0.65177883 0.89769473 1.0000\n O O10 1.0 0.96397374 0.41034283 0.7503100699999997 1.0000\n O O11 1.0 0.036033869999999996 0.58965938 0.24969043 1.0000\n O O12 1.0 0.5536267799999999 0.9639661299999999 0.2496904199999999 1.0000\n O O13 1.0 0.26809454000000016 0.92017689 0.39697491 1.0000\n O O14 1.0 0.07982195 0.34791804 0.39697487 1.0000\n O O15 1.0 0.7319041 0.07983173 0.60302802 1.0000\n O O16 1.0 0.73122475 0.07944783 0.89769484 1.0000\n O O17 1.0 0.92017055 0.65207475 0.6030280899999997 1.0000\n O O18 1.0 0.65179339 0.7312274599999999 0.10229955 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Nb4O18K\n_chemical_formula_sum \"Sr8 Nb4 O18 K1\"\n_cell_length_a 5.90872405\n_cell_length_b 5.90872062\n_cell_length_c 15.762812549999998\n_cell_angle_alpha 90.00005021\n_cell_angle_beta 89.99995657\n_cell_angle_gamma 120.00006697999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.66666735 0.33333216 0.13864723 1.0000\n Sr Sr2 1.0 0.33333419 0.66666786 0.63970968 1.0000\n Sr Sr3 1.0 0.33333329 0.66666678 0.8613585 1.0000\n Sr Sr4 1.0 0.66666545 0.33333338 0.36028900999999985 1.0000\n Sr Sr5 1.0 0.99999916 0.99999931 0.2499644699999999 1.0000\n Sr Sr6 1.0 0.9999996999999998 0.9999997899999999 2.4999999999999983e-07 1.0000\n Sr Sr7 1.0 3.7999999999999975e-07 1.3299999999999998e-06 0.75004095 1.0000\n Sr Sr8 1.0 0.99999982 3.199999999999997e-07 0.4999987699999998 1.0000\n Nb Nb1 1.0 0.66666913 0.33333447 0.65421474 1.0000\n Nb Nb2 1.0 0.66666498 0.33333321 0.84643604 1.0000\n Nb Nb3 1.0 0.33332917 0.66666433 0.3457902 1.0000\n Nb Nb4 1.0 0.33333403 0.66666479 0.15355735 1.0000\n O O1 1.0 0.07943443999999997 0.3482047 0.10230006 1.0000\n O O2 1.0 0.34793016 0.26809937 0.6030276 1.0000\n O O3 1.0 0.6520818299999999 0.7319048199999999 0.39697534 1.0000\n O O4 1.0 0.44636918 0.03602715 0.7503100699999997 1.0000\n O O5 1.0 0.41033839 0.44637206 0.24969047 1.0000\n O O6 1.0 0.34822144999999993 0.26877546 0.89769474 1.0000\n O O7 1.0 0.26877218 0.92056358 0.10229938 1.0000\n O O8 1.0 0.58965677 0.55363126 0.75031019 1.0000\n O O9 1.0 0.92055331 0.65177883 0.89769473 1.0000\n O O10 1.0 0.96397374 0.41034283 0.7503100699999997 1.0000\n O O11 1.0 0.036033869999999996 0.58965938 0.24969043 1.0000\n O O12 1.0 0.5536267799999999 0.9639661299999999 0.2496904199999999 1.0000\n O O13 1.0 0.26809454000000016 0.92017689 0.39697491 1.0000\n O O14 1.0 0.07982195 0.34791804 0.39697487 1.0000\n O O15 1.0 0.7319041 0.07983173 0.60302802 1.0000\n O O16 1.0 0.73122475 0.07944783 0.89769484 1.0000\n O O17 1.0 0.92017055 0.65207475 0.6030280899999997 1.0000\n O O18 1.0 0.65179339 0.7312274599999999 0.10229955 1.0000\n K K1 1.0 0.6666652883199999 0.33333332152 0.5275235883199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db3e697b-0f9c-4d6a-8b53-f129d874bc38", "mp_id": "mp-1237973", "action_prompt": "Insert a As atom in the line between atoms at indices 3 and 1, and the inserted atom must be 2.81 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Mg2S6\n_chemical_formula_sum \"Y2 Mg2 S6\"\n_cell_length_a 6.92440926\n_cell_length_b 6.92440926\n_cell_length_c 6.788429890000001\n_cell_angle_alpha 73.7108485\n_cell_angle_beta 73.7108485\n_cell_angle_gamma 111.76076144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7813810000000001 0.7813810000000002 0.251669 1.0000\n Y Y2 1.0 0.21861899999999998 0.21861899999999998 0.748331 1.0000\n Mg Mg1 1.0 0.3397330000000001 0.6602670000000002 0.0 1.0000\n Mg Mg2 1.0 0.660267 0.3397330000000001 0.0 1.0000\n S S1 1.0 0.22846100000000014 0.9265940000000001 0.146806 1.0000\n S S2 1.0 0.7715390000000001 0.07340599999999999 0.853194 1.0000\n S S3 1.0 0.07340600000000001 0.771539 0.853194 1.0000\n S S4 1.0 0.926594 0.228461 0.146806 1.0000\n S S5 1.0 0.5824840000000001 0.582484 0.708909 1.0000\n S S6 1.0 0.417516 0.417516 0.291091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Mg2S6As\n_chemical_formula_sum \"Y2 Mg2 S6 As1\"\n_cell_length_a 6.92440926\n_cell_length_b 6.92440926\n_cell_length_c 6.788429890000001\n_cell_angle_alpha 73.7108485\n_cell_angle_beta 73.7108485\n_cell_angle_gamma 111.76076144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7813810000000001 0.7813810000000002 0.251669 1.0000\n Y Y2 1.0 0.21861899999999998 0.21861899999999998 0.748331 1.0000\n Mg Mg1 1.0 0.3397330000000001 0.6602670000000002 0.0 1.0000\n Mg Mg2 1.0 0.660267 0.3397330000000001 0.0 1.0000\n S S1 1.0 0.22846100000000014 0.9265940000000001 0.146806 1.0000\n S S2 1.0 0.7715390000000001 0.07340599999999999 0.853194 1.0000\n S S3 1.0 0.07340600000000001 0.771539 0.853194 1.0000\n S S4 1.0 0.926594 0.228461 0.146806 1.0000\n S S5 1.0 0.5824840000000001 0.582484 0.708909 1.0000\n S S6 1.0 0.417516 0.417516 0.291091 1.0000\n As As1 1.0 0.4010196240000001 0.2686390820000001 0.4392702969999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf68f340-50e9-42fd-b5e9-241429602328", "mp_id": "mp-543011", "action_prompt": "Insert a Mo atom in the line between atoms at indices 1 and 3, and the inserted atom must be 4.32 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn7S7\n_chemical_formula_sum \"Zn7 S7\"\n_cell_length_a 22.15738029\n_cell_length_b 22.15738029\n_cell_length_c 22.15738081\n_cell_angle_alpha 9.99203003000004\n_cell_angle_beta 9.992030030000002\n_cell_angle_gamma 9.992031460000021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 1.800000000000002e-05 1.799999999999998e-05 1.8e-05 1.0000\n Zn Zn2 1.0 0.714283 0.714283 0.714283 1.0000\n Zn Zn3 1.0 0.4285649999999999 0.42856500000000003 0.428565 1.0000\n Zn Zn4 1.0 0.8095340000000002 0.809534 0.809534 1.0000\n Zn Zn5 1.0 0.5238270000000003 0.523827 0.523827 1.0000\n Zn Zn6 1.0 0.9047779999999999 0.9047779999999999 0.904778 1.0000\n Zn Zn7 1.0 0.28571899999999995 0.285719 0.285719 1.0000\n S S1 1.0 0.03570400000000001 0.035704 0.035704 1.0000\n S S2 1.0 0.7499620000000006 0.7499619999999994 0.749962 1.0000\n S S3 1.0 0.46427700000000005 0.464277 0.464277 1.0000\n S S4 1.0 0.8452310000000002 0.845231 0.845231 1.0000\n S S5 1.0 0.5595450000000001 0.5595449999999998 0.559545 1.0000\n S S6 1.0 0.9404430000000004 0.9404429999999999 0.940443 1.0000\n S S7 1.0 0.321447 0.321447 0.321447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn7S7Mo\n_chemical_formula_sum \"Zn7 S7 Mo1\"\n_cell_length_a 22.15738029\n_cell_length_b 22.15738029\n_cell_length_c 22.15738081\n_cell_angle_alpha 9.99203003000004\n_cell_angle_beta 9.992030030000002\n_cell_angle_gamma 9.992031460000021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 1.800000000000002e-05 1.799999999999998e-05 1.8e-05 1.0000\n Zn Zn2 1.0 0.714283 0.714283 0.714283 1.0000\n Zn Zn3 1.0 0.4285649999999999 0.42856500000000003 0.428565 1.0000\n Zn Zn4 1.0 0.8095340000000002 0.809534 0.809534 1.0000\n Zn Zn5 1.0 0.5238270000000003 0.523827 0.523827 1.0000\n Zn Zn6 1.0 0.9047779999999999 0.9047779999999999 0.904778 1.0000\n Zn Zn7 1.0 0.28571899999999995 0.285719 0.285719 1.0000\n S S1 1.0 0.03570400000000001 0.035704 0.035704 1.0000\n S S2 1.0 0.7499620000000006 0.7499619999999994 0.749962 1.0000\n S S3 1.0 0.46427700000000005 0.464277 0.464277 1.0000\n S S4 1.0 0.8452310000000002 0.845231 0.845231 1.0000\n S S5 1.0 0.5595450000000001 0.5595449999999998 0.559545 1.0000\n S S6 1.0 0.9404430000000004 0.9404429999999999 0.940443 1.0000\n S S7 1.0 0.321447 0.321447 0.321447 1.0000\n Mo Mo1 1.0 0.7796251860000002 0.779625186 0.779625186 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7807a720-d1b3-40db-bcb9-867165e1e68a", "mp_id": "mp-1191430", "action_prompt": "Insert a Cs atom in the line between atoms at indices 20 and 0, and the inserted atom must be 1.10 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu4Cl12O8\n_chemical_formula_sum \"Cu4 Cl12 O8\"\n_cell_length_a 10.034075\n_cell_length_b 5.768547\n_cell_length_c 8.95964876\n_cell_angle_alpha 69.11527901\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.023907 0.12431000000000003 0.148289 1.0000\n Cu Cu2 1.0 0.523907 0.87569 0.351711 1.0000\n Cu Cu3 1.0 0.9760930000000001 0.87569 0.851711 1.0000\n Cu Cu4 1.0 0.476093 0.12430999999999996 0.648289 1.0000\n Cl Cl1 1.0 0.14763300000000001 0.452109 0.13884 1.0000\n Cl Cl2 1.0 0.6476330000000001 0.5478910000000001 0.36116000000000015 1.0000\n Cl Cl3 1.0 0.8523670000000001 0.5478910000000001 0.86116 1.0000\n Cl Cl4 1.0 0.3523670000000001 0.45210899999999976 0.6388400000000003 1.0000\n Cl Cl5 1.0 0.375811 0.825277 0.181703 1.0000\n Cl Cl6 1.0 0.8758110000000001 0.17472300000000004 0.318297 1.0000\n Cl Cl7 1.0 0.624189 0.174723 0.818297 1.0000\n Cl Cl8 1.0 0.12418900000000001 0.825277 0.681703 1.0000\n Cl Cl9 1.0 0.368201 0.11913899999999994 0.4242580000000002 1.0000\n Cl Cl10 1.0 0.8682010000000001 0.880861 0.075742 1.0000\n Cl Cl11 1.0 0.631799 0.880861 0.575742 1.0000\n Cl Cl12 1.0 0.13179900000000003 0.11913899999999977 0.9242580000000004 1.0000\n O O1 1.0 0.11382700000000003 0.8461240000000001 0.29819100000000015 1.0000\n O O2 1.0 0.613827 0.15387600000000004 0.20180900000000004 1.0000\n O O3 1.0 0.886173 0.15387599999999982 0.7018090000000003 1.0000\n O O4 1.0 0.386173 0.8461240000000001 0.798191 1.0000\n O O5 1.0 0.47768400000000005 0.397052 0.035369 1.0000\n O O6 1.0 0.977684 0.6029480000000002 0.4646310000000002 1.0000\n O O7 1.0 0.522316 0.6029480000000002 0.964631 1.0000\n O O8 1.0 0.022316000000000003 0.39705200000000007 0.535369 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu4Cl12O8Cs\n_chemical_formula_sum \"Cu4 Cl12 O8 Cs1\"\n_cell_length_a 10.034075\n_cell_length_b 5.768547\n_cell_length_c 8.95964876\n_cell_angle_alpha 69.11527901\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.023907 0.12431000000000003 0.148289 1.0000\n Cu Cu2 1.0 0.523907 0.87569 0.351711 1.0000\n Cu Cu3 1.0 0.9760930000000001 0.87569 0.851711 1.0000\n Cu Cu4 1.0 0.476093 0.12430999999999996 0.648289 1.0000\n Cl Cl1 1.0 0.14763300000000001 0.452109 0.13884 1.0000\n Cl Cl2 1.0 0.6476330000000001 0.5478910000000001 0.36116000000000015 1.0000\n Cl Cl3 1.0 0.8523670000000001 0.5478910000000001 0.86116 1.0000\n Cl Cl4 1.0 0.3523670000000001 0.45210899999999976 0.6388400000000003 1.0000\n Cl Cl5 1.0 0.375811 0.825277 0.181703 1.0000\n Cl Cl6 1.0 0.8758110000000001 0.17472300000000004 0.318297 1.0000\n Cl Cl7 1.0 0.624189 0.174723 0.818297 1.0000\n Cl Cl8 1.0 0.12418900000000001 0.825277 0.681703 1.0000\n Cl Cl9 1.0 0.368201 0.11913899999999994 0.4242580000000002 1.0000\n Cl Cl10 1.0 0.8682010000000001 0.880861 0.075742 1.0000\n Cl Cl11 1.0 0.631799 0.880861 0.575742 1.0000\n Cl Cl12 1.0 0.13179900000000003 0.11913899999999977 0.9242580000000004 1.0000\n O O1 1.0 0.11382700000000003 0.8461240000000001 0.29819100000000015 1.0000\n O O2 1.0 0.613827 0.15387600000000004 0.20180900000000004 1.0000\n O O3 1.0 0.886173 0.15387599999999982 0.7018090000000003 1.0000\n O O4 1.0 0.386173 0.8461240000000001 0.798191 1.0000\n O O5 1.0 0.47768400000000005 0.397052 0.035369 1.0000\n O O6 1.0 0.977684 0.6029480000000002 0.4646310000000002 1.0000\n O O7 1.0 0.522316 0.6029480000000002 0.964631 1.0000\n O O8 1.0 0.022316000000000003 0.39705200000000007 0.535369 1.0000\n Cs Cs1 1.0 0.37422284400000005 0.334866824 0.061114760000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac05c599-34ab-46c0-8125-9ac1f912050d", "mp_id": "mp-1245289", "action_prompt": "Insert a Mc atom in the line between atoms at indices 55 and 16, and the inserted atom must be 1.00 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr8Fe24O48\n_chemical_formula_sum \"Cr8 Fe24 O48\"\n_cell_length_a 9.89420268\n_cell_length_b 9.75812442\n_cell_length_c 10.41023344\n_cell_angle_alpha 97.09655927\n_cell_angle_beta 92.28434856\n_cell_angle_gamma 92.56407816000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.673792 0.849502 0.597212 1.0000\n Cr Cr2 1.0 0.334252 0.08762400000000004 0.9437490000000002 1.0000\n Cr Cr3 1.0 0.868669 0.13115900000000003 0.3089370000000001 1.0000\n Cr Cr4 1.0 0.395348 0.289929 0.702147 1.0000\n Cr Cr5 1.0 0.593456 0.44872 0.571218 1.0000\n Cr Cr6 1.0 0.20455999999999996 0.387898 0.102111 1.0000\n Cr Cr7 1.0 0.10727999999999999 0.19297900000000004 0.605644 1.0000\n Cr Cr8 1.0 0.072886 0.164906 0.874179 1.0000\n Fe Fe1 1.0 0.9621180000000001 0.7811110000000001 0.34908000000000006 1.0000\n Fe Fe2 1.0 0.158258 0.5494350000000001 0.6220700000000001 1.0000\n Fe Fe3 1.0 0.613834 0.04704600000000001 0.8349780000000001 1.0000\n Fe Fe4 1.0 0.8596539999999999 0.5522450000000002 0.7893380000000002 1.0000\n Fe Fe5 1.0 0.759932 0.610013 0.4249070000000001 1.0000\n Fe Fe6 1.0 0.407867 0.649932 0.43465100000000007 1.0000\n Fe Fe7 1.0 0.484769 0.11608500000000001 0.435157 1.0000\n Fe Fe8 1.0 0.121131 0.750885 0.864847 1.0000\n Fe Fe9 1.0 0.7324980000000001 0.8080800000000002 0.8704750000000001 1.0000\n Fe Fe10 1.0 0.861141 0.338163 0.057717000000000004 1.0000\n Fe Fe11 1.0 0.607293 0.380626 0.282871 1.0000\n Fe Fe12 1.0 0.243386 0.9443550000000002 0.45688200000000007 1.0000\n Fe Fe13 1.0 0.285617 0.3590920000000001 0.44081700000000007 1.0000\n Fe Fe14 1.0 0.611416 0.838823 0.30384900000000004 1.0000\n Fe Fe15 1.0 0.44670100000000007 0.605254 0.937243 1.0000\n Fe Fe16 1.0 0.780719 0.21436000000000002 0.6361460000000001 1.0000\n Fe Fe17 1.0 0.18319 0.984788 0.17901100000000003 1.0000\n Fe Fe18 1.0 0.241612 0.687763 0.187193 1.0000\n Fe Fe19 1.0 0.046769 0.44191700000000006 0.33266400000000007 1.0000\n Fe Fe20 1.0 0.513919 0.3458880000000002 0.975217 1.0000\n Fe Fe21 1.0 0.899754 0.9172870000000001 0.08234000000000001 1.0000\n Fe Fe22 1.0 0.755417 0.619436 0.093505 1.0000\n Fe Fe23 1.0 0.347007 0.8243230000000001 0.721257 1.0000\n Fe Fe24 1.0 0.623392 0.098338 0.121663 1.0000\n O O1 1.0 0.559624 0.25288 0.588079 1.0000\n O O2 1.0 0.795924 0.8133940000000002 0.44083700000000003 1.0000\n O O3 1.0 0.09825199999999999 0.534713 0.182565 1.0000\n O O4 1.0 0.150102 0.8156220000000001 0.32208200000000003 1.0000\n O O5 1.0 0.74318 0.9940890000000001 0.219018 1.0000\n O O6 1.0 0.562467 0.186976 0.28773 1.0000\n O O7 1.0 0.003975 0.023385999999999997 0.245209 1.0000\n O O8 1.0 0.9536829999999998 0.59929 0.412809 1.0000\n O O9 1.0 0.3383 0.268029 0.022389 1.0000\n O O10 1.0 0.75296 0.038021000000000006 0.970565 1.0000\n O O11 1.0 0.463173 0.439526 0.401667 1.0000\n O O12 1.0 0.087686 0.348129 0.509633 1.0000\n O O13 1.0 0.42515 0.7273430000000002 0.276752 1.0000\n O O14 1.0 0.470082 0.166813 0.825487 1.0000\n O O15 1.0 0.360847 0.825096 0.5388280000000001 1.0000\n O O16 1.0 0.9603660000000002 0.20476200000000003 0.724274 1.0000\n O O17 1.0 0.308662 0.181303 0.534846 1.0000\n O O18 1.0 0.20486399999999996 0.320739 0.259367 1.0000\n O O19 1.0 0.77459 0.705967 0.71132 1.0000\n O O20 1.0 0.187285 0.809259 0.06440000000000001 1.0000\n O O21 1.0 0.757822 0.410712 0.685545 1.0000\n O O22 1.0 0.322538 0.7003020000000001 0.8509880000000002 1.0000\n O O23 1.0 0.672172 0.57121 0.247431 1.0000\n O O24 1.0 0.206524 0.235775 0.762664 1.0000\n O O25 1.0 0.49097100000000005 0.4471360000000001 0.8254810000000002 1.0000\n O O26 1.0 0.8149659999999999 0.49308200000000013 0.9587260000000002 1.0000\n O O27 1.0 0.154765 0.7473170000000002 0.673647 1.0000\n O O28 1.0 0.903638 0.29686500000000005 0.243522 1.0000\n O O29 1.0 0.849285 0.15365800000000002 0.47296800000000006 1.0000\n O O30 1.0 0.591335 0.6560700000000002 0.526227 1.0000\n O O31 1.0 0.05423900000000001 0.3209480000000001 0.9976580000000003 1.0000\n O O32 1.0 0.251323 0.9675720000000001 0.8145180000000002 1.0000\n O O33 1.0 0.7234 0.415445 0.438455 1.0000\n O O34 1.0 0.929226 0.8065380000000004 0.915128 1.0000\n O O35 1.0 0.222097 0.556943 0.435694 1.0000\n O O36 1.0 0.578287 0.9607080000000001 0.467521 1.0000\n O O37 1.0 0.322837 0.030863000000000005 0.313791 1.0000\n O O38 1.0 0.154181 0.074264 0.021634000000000004 1.0000\n O O39 1.0 0.050806 0.55565 0.783112 1.0000\n O O40 1.0 0.55942 0.8587970000000003 0.76222 1.0000\n O O41 1.0 0.47681899999999994 0.010562 0.015154 1.0000\n O O42 1.0 0.8849569999999999 0.748569 0.176751 1.0000\n O O43 1.0 0.729043 0.039659999999999994 0.692566 1.0000\n O O44 1.0 0.331329 0.451123 0.6236780000000001 1.0000\n O O45 1.0 0.656925 0.3014760000000001 0.09568500000000002 1.0000\n O O46 1.0 0.089574 0.016521000000000015 0.5410520000000001 1.0000\n O O47 1.0 0.328299 0.5336820000000001 0.070685 1.0000\n O O48 1.0 0.623459 0.708022 0.9899960000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr8Fe24O48Mc\n_chemical_formula_sum \"Cr8 Fe24 O48 Mc1\"\n_cell_length_a 9.89420268\n_cell_length_b 9.75812442\n_cell_length_c 10.41023344\n_cell_angle_alpha 97.09655927\n_cell_angle_beta 92.28434856\n_cell_angle_gamma 92.56407816000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.673792 0.849502 0.597212 1.0000\n Cr Cr2 1.0 0.334252 0.08762400000000004 0.9437490000000002 1.0000\n Cr Cr3 1.0 0.868669 0.13115900000000003 0.3089370000000001 1.0000\n Cr Cr4 1.0 0.395348 0.289929 0.702147 1.0000\n Cr Cr5 1.0 0.593456 0.44872 0.571218 1.0000\n Cr Cr6 1.0 0.20455999999999996 0.387898 0.102111 1.0000\n Cr Cr7 1.0 0.10727999999999999 0.19297900000000004 0.605644 1.0000\n Cr Cr8 1.0 0.072886 0.164906 0.874179 1.0000\n Fe Fe1 1.0 0.9621180000000001 0.7811110000000001 0.34908000000000006 1.0000\n Fe Fe2 1.0 0.158258 0.5494350000000001 0.6220700000000001 1.0000\n Fe Fe3 1.0 0.613834 0.04704600000000001 0.8349780000000001 1.0000\n Fe Fe4 1.0 0.8596539999999999 0.5522450000000002 0.7893380000000002 1.0000\n Fe Fe5 1.0 0.759932 0.610013 0.4249070000000001 1.0000\n Fe Fe6 1.0 0.407867 0.649932 0.43465100000000007 1.0000\n Fe Fe7 1.0 0.484769 0.11608500000000001 0.435157 1.0000\n Fe Fe8 1.0 0.121131 0.750885 0.864847 1.0000\n Fe Fe9 1.0 0.7324980000000001 0.8080800000000002 0.8704750000000001 1.0000\n Fe Fe10 1.0 0.861141 0.338163 0.057717000000000004 1.0000\n Fe Fe11 1.0 0.607293 0.380626 0.282871 1.0000\n Fe Fe12 1.0 0.243386 0.9443550000000002 0.45688200000000007 1.0000\n Fe Fe13 1.0 0.285617 0.3590920000000001 0.44081700000000007 1.0000\n Fe Fe14 1.0 0.611416 0.838823 0.30384900000000004 1.0000\n Fe Fe15 1.0 0.44670100000000007 0.605254 0.937243 1.0000\n Fe Fe16 1.0 0.780719 0.21436000000000002 0.6361460000000001 1.0000\n Fe Fe17 1.0 0.18319 0.984788 0.17901100000000003 1.0000\n Fe Fe18 1.0 0.241612 0.687763 0.187193 1.0000\n Fe Fe19 1.0 0.046769 0.44191700000000006 0.33266400000000007 1.0000\n Fe Fe20 1.0 0.513919 0.3458880000000002 0.975217 1.0000\n Fe Fe21 1.0 0.899754 0.9172870000000001 0.08234000000000001 1.0000\n Fe Fe22 1.0 0.755417 0.619436 0.093505 1.0000\n Fe Fe23 1.0 0.347007 0.8243230000000001 0.721257 1.0000\n Fe Fe24 1.0 0.623392 0.098338 0.121663 1.0000\n O O1 1.0 0.559624 0.25288 0.588079 1.0000\n O O2 1.0 0.795924 0.8133940000000002 0.44083700000000003 1.0000\n O O3 1.0 0.09825199999999999 0.534713 0.182565 1.0000\n O O4 1.0 0.150102 0.8156220000000001 0.32208200000000003 1.0000\n O O5 1.0 0.74318 0.9940890000000001 0.219018 1.0000\n O O6 1.0 0.562467 0.186976 0.28773 1.0000\n O O7 1.0 0.003975 0.023385999999999997 0.245209 1.0000\n O O8 1.0 0.9536829999999998 0.59929 0.412809 1.0000\n O O9 1.0 0.3383 0.268029 0.022389 1.0000\n O O10 1.0 0.75296 0.038021000000000006 0.970565 1.0000\n O O11 1.0 0.463173 0.439526 0.401667 1.0000\n O O12 1.0 0.087686 0.348129 0.509633 1.0000\n O O13 1.0 0.42515 0.7273430000000002 0.276752 1.0000\n O O14 1.0 0.470082 0.166813 0.825487 1.0000\n O O15 1.0 0.360847 0.825096 0.5388280000000001 1.0000\n O O16 1.0 0.9603660000000002 0.20476200000000003 0.724274 1.0000\n O O17 1.0 0.308662 0.181303 0.534846 1.0000\n O O18 1.0 0.20486399999999996 0.320739 0.259367 1.0000\n O O19 1.0 0.77459 0.705967 0.71132 1.0000\n O O20 1.0 0.187285 0.809259 0.06440000000000001 1.0000\n O O21 1.0 0.757822 0.410712 0.685545 1.0000\n O O22 1.0 0.322538 0.7003020000000001 0.8509880000000002 1.0000\n O O23 1.0 0.672172 0.57121 0.247431 1.0000\n O O24 1.0 0.206524 0.235775 0.762664 1.0000\n O O25 1.0 0.49097100000000005 0.4471360000000001 0.8254810000000002 1.0000\n O O26 1.0 0.8149659999999999 0.49308200000000013 0.9587260000000002 1.0000\n O O27 1.0 0.154765 0.7473170000000002 0.673647 1.0000\n O O28 1.0 0.903638 0.29686500000000005 0.243522 1.0000\n O O29 1.0 0.849285 0.15365800000000002 0.47296800000000006 1.0000\n O O30 1.0 0.591335 0.6560700000000002 0.526227 1.0000\n O O31 1.0 0.05423900000000001 0.3209480000000001 0.9976580000000003 1.0000\n O O32 1.0 0.251323 0.9675720000000001 0.8145180000000002 1.0000\n O O33 1.0 0.7234 0.415445 0.438455 1.0000\n O O34 1.0 0.929226 0.8065380000000004 0.915128 1.0000\n O O35 1.0 0.222097 0.556943 0.435694 1.0000\n O O36 1.0 0.578287 0.9607080000000001 0.467521 1.0000\n O O37 1.0 0.322837 0.030863000000000005 0.313791 1.0000\n O O38 1.0 0.154181 0.074264 0.021634000000000004 1.0000\n O O39 1.0 0.050806 0.55565 0.783112 1.0000\n O O40 1.0 0.55942 0.8587970000000003 0.76222 1.0000\n O O41 1.0 0.47681899999999994 0.010562 0.015154 1.0000\n O O42 1.0 0.8849569999999999 0.748569 0.176751 1.0000\n O O43 1.0 0.729043 0.039659999999999994 0.692566 1.0000\n O O44 1.0 0.331329 0.451123 0.6236780000000001 1.0000\n O O45 1.0 0.656925 0.3014760000000001 0.09568500000000002 1.0000\n O O46 1.0 0.089574 0.016521000000000015 0.5410520000000001 1.0000\n O O47 1.0 0.328299 0.5336820000000001 0.070685 1.0000\n O O48 1.0 0.623459 0.708022 0.9899960000000001 1.0000\n Mc Mc1 1.0 0.27753049 0.313036175 0.777218485 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6dbcfd52-267a-41b6-84ee-9de54d17cb11", "mp_id": "mp-1035479", "action_prompt": "Insert a Bk atom in the line between atoms at indices 18 and 20, and the inserted atom must be 2.48 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbLiMg14O15\n_chemical_formula_sum \"Rb1 Li1 Mg14 O15\"\n_cell_length_a 4.204973\n_cell_length_b 8.266132\n_cell_length_c 10.351018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.44385300000000005 1.0000\n Li Li1 1.0 0.0 0.0 0.012749000000000002 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.9831589999999999 1.0000\n Mg Mg2 1.0 0.0 0.0 0.473835 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.759726 0.991326 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.240274 0.991326 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7599429999999997 0.566567 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.240057 0.566567 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.800163 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.4999999999999999 0.768499 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.262578 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.4999999999999999 0.180152 1.0000\n Mg Mg11 1.0 0.0 0.731181 0.765996 1.0000\n Mg Mg12 1.0 0.0 0.268819 0.765996 1.0000\n Mg Mg13 1.0 0.0 0.756815 0.186275 1.0000\n Mg Mg14 1.0 0.0 0.24318500000000004 0.186275 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.789396 1.0000\n O O2 1.0 0.0 0.0 0.252193 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.183881 1.0000\n O O4 1.0 0.4999999999999999 0.769194 0.770909 1.0000\n O O5 1.0 0.4999999999999999 0.230806 0.770909 1.0000\n O O6 1.0 0.4999999999999999 0.748581 0.202556 1.0000\n O O7 1.0 0.4999999999999999 0.251419 0.202556 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.985069 1.0000\n O O9 1.0 0.4999999999999999 0.4999999999999999 0.9809500000000001 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.46492900000000004 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.576883 1.0000\n O O12 1.0 0.0 0.757862 0.98204 1.0000\n O O13 1.0 0.0 0.24213799999999996 0.98204 1.0000\n O O14 1.0 0.0 0.798566 0.580189 1.0000\n O O15 1.0 0.0 0.201434 0.580189 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbLiMg14O15Bk\n_chemical_formula_sum \"Rb1 Li1 Mg14 O15 Bk1\"\n_cell_length_a 4.204973\n_cell_length_b 8.266132\n_cell_length_c 10.351018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.44385300000000005 1.0000\n Li Li1 1.0 0.0 0.0 0.012749000000000002 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.9831589999999999 1.0000\n Mg Mg2 1.0 0.0 0.0 0.473835 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.759726 0.991326 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.240274 0.991326 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7599429999999997 0.566567 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.240057 0.566567 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.800163 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.4999999999999999 0.768499 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.262578 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.4999999999999999 0.180152 1.0000\n Mg Mg11 1.0 0.0 0.731181 0.765996 1.0000\n Mg Mg12 1.0 0.0 0.268819 0.765996 1.0000\n Mg Mg13 1.0 0.0 0.756815 0.186275 1.0000\n Mg Mg14 1.0 0.0 0.24318500000000004 0.186275 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.789396 1.0000\n O O2 1.0 0.0 0.0 0.252193 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.183881 1.0000\n O O4 1.0 0.4999999999999999 0.769194 0.770909 1.0000\n O O5 1.0 0.4999999999999999 0.230806 0.770909 1.0000\n O O6 1.0 0.4999999999999999 0.748581 0.202556 1.0000\n O O7 1.0 0.4999999999999999 0.251419 0.202556 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.985069 1.0000\n O O9 1.0 0.4999999999999999 0.4999999999999999 0.9809500000000001 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.46492900000000004 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.576883 1.0000\n O O12 1.0 0.0 0.757862 0.98204 1.0000\n O O13 1.0 0.0 0.24213799999999996 0.98204 1.0000\n O O14 1.0 0.0 0.798566 0.580189 1.0000\n O O15 1.0 0.0 0.201434 0.580189 1.0000\n Bk Bk1 1.0 0.18199999999999997 0.4020133839999999 0.397559192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a23cff50-8db1-4a21-a80d-a6134123e3e4", "mp_id": "mp-1207356", "action_prompt": "Insert a Gd atom in the line between atoms at indices 0 and 8, and the inserted atom must be 2.13 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbTm3O6\n_chemical_formula_sum \"Rb1 Tm3 O6\"\n_cell_length_a 9.51444701\n_cell_length_b 9.51444701\n_cell_length_c 49.783382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.33830283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tm Tm2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Tm Tm3 1.0 4.667525179165012e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.0 0.0 0.231065 1.0000\n O O2 1.0 0.0 0.0 0.7689349999999999 1.0000\n O O3 1.0 0.298232 0.014307999999999998 0.0 1.0000\n O O4 1.0 0.701768 0.985692 0.0 1.0000\n O O5 1.0 0.014307999999999987 0.29823199999999994 0.0 1.0000\n O O6 1.0 0.985692 0.7017679999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbTm3O6Gd\n_chemical_formula_sum \"Rb1 Tm3 O6 Gd1\"\n_cell_length_a 9.51444701\n_cell_length_b 9.51444701\n_cell_length_c 49.783382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.33830283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tm Tm2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Tm Tm3 1.0 4.667525179165012e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.0 0.0 0.231065 1.0000\n O O2 1.0 0.0 0.0 0.7689349999999999 1.0000\n O O3 1.0 0.298232 0.014307999999999998 0.0 1.0000\n O O4 1.0 0.701768 0.985692 0.0 1.0000\n O O5 1.0 0.014307999999999987 0.29823199999999994 0.0 1.0000\n O O6 1.0 0.985692 0.7017679999999998 0.0 1.0000\n Gd Gd1 1.0 0.010816847999999985 0.22546339199999993 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee28e527-78cd-47df-96c3-49a0a777a389", "mp_id": "mp-1200969", "action_prompt": "Insert a Rh atom in the line between atoms at indices 42 and 57, and the inserted atom must be 2.85 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural B12Pb12N4O40\n_chemical_formula_sum \"B12 Pb12 N4 O40\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n", "output": "data_image0\n_chemical_formula_structural B12Pb12N4O40Rh\n_chemical_formula_sum \"B12 Pb12 N4 O40 Rh1\"\n_cell_length_a 8.00912257\n_cell_length_b 10.36721178\n_cell_length_c 11.09580079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.25 0.15900939 0.69748331 1.0000\n B B2 1.0 0.25 0.65900939 0.80251669 1.0000\n B B3 1.0 0.7499999999999997 0.84099061 0.30251669 1.0000\n B B4 1.0 0.7499999999999997 0.34099061 0.19748331000000002 1.0000\n B B5 1.0 0.40176321 0.12287843999999999 0.50388455 1.0000\n B B6 1.0 0.09823679 0.62287844 0.9961154499999999 1.0000\n B B7 1.0 0.90176321 0.8771215599999999 0.49611545 1.0000\n B B8 1.0 0.59823679 0.37712156 0.0038845499999999996 1.0000\n B B9 1.0 0.59823679 0.8771215599999999 0.49611545 1.0000\n B B10 1.0 0.90176321 0.37712156 0.0038845499999999996 1.0000\n B B11 1.0 0.09823679 0.12287843999999999 0.50388455 1.0000\n B B12 1.0 0.40176321 0.62287844 0.9961154499999999 1.0000\n Pb Pb1 1.0 0.52056717 0.57879287 0.26972963 1.0000\n Pb Pb2 1.0 0.97943283 0.07879287 0.23027036999999997 1.0000\n Pb Pb3 1.0 0.02056717 0.42120713000000004 0.73027037 1.0000\n Pb Pb4 1.0 0.47943283 0.92120713 0.7697296299999999 1.0000\n Pb Pb5 1.0 0.47943283 0.42120713000000004 0.73027037 1.0000\n Pb Pb6 1.0 0.02056717 0.92120713 0.7697296299999999 1.0000\n Pb Pb7 1.0 0.97943283 0.57879287 0.26972963 1.0000\n Pb Pb8 1.0 0.52056717 0.07879287 0.23027036999999997 1.0000\n Pb Pb9 1.0 0.7499999999999997 0.27322808 0.46374354 1.0000\n Pb Pb10 1.0 0.7499999999999997 0.7732280799999999 0.03625646 1.0000\n Pb Pb11 1.0 0.25 0.72677192 0.53625646 1.0000\n Pb Pb12 1.0 0.25 0.22677192 0.96374354 1.0000\n N N1 1.0 0.25 0.38567137 0.41375778999999996 1.0000\n N N2 1.0 0.25 0.8856713699999998 0.08624221 1.0000\n N N3 1.0 0.7499999999999997 0.61432863 0.58624221 1.0000\n N N4 1.0 0.7499999999999997 0.11432863 0.91375779 1.0000\n O O1 1.0 0.40396155 0.15112253 0.62437184 1.0000\n O O2 1.0 0.09603845 0.65112253 0.87562816 1.0000\n O O3 1.0 0.90396155 0.84887747 0.37562815999999993 1.0000\n O O4 1.0 0.59603845 0.34887747 0.12437183999999998 1.0000\n O O5 1.0 0.59603845 0.84887747 0.37562815999999993 1.0000\n O O6 1.0 0.90396155 0.34887747 0.12437183999999998 1.0000\n O O7 1.0 0.09603845 0.15112253 0.62437184 1.0000\n O O8 1.0 0.40396155 0.65112253 0.87562816 1.0000\n O O9 1.0 0.25 0.0531445 0.7861566 1.0000\n O O10 1.0 0.25 0.5531445 0.7138434 1.0000\n O O11 1.0 0.7499999999999997 0.9468555 0.2138434 1.0000\n O O12 1.0 0.7499999999999997 0.44685550000000007 0.2861566 1.0000\n O O13 1.0 0.25 0.28232945 0.7628075299999999 1.0000\n O O14 1.0 0.25 0.78232945 0.7371924699999999 1.0000\n O O15 1.0 0.7499999999999997 0.71767055 0.23719247 1.0000\n O O16 1.0 0.7499999999999997 0.21767055000000002 0.26280753 1.0000\n O O17 1.0 0.54448207 0.12033731 0.43752624 1.0000\n O O18 1.0 0.95551793 0.62033731 0.062473759999999996 1.0000\n O O19 1.0 0.04448207 0.87966269 0.56247376 1.0000\n O O20 1.0 0.45551793 0.37966269 0.9375262399999998 1.0000\n O O21 1.0 0.45551793 0.87966269 0.56247376 1.0000\n O O22 1.0 0.04448207 0.37966269 0.9375262399999998 1.0000\n O O23 1.0 0.95551793 0.12033731 0.43752624 1.0000\n O O24 1.0 0.54448207 0.62033731 0.062473759999999996 1.0000\n O O25 1.0 0.25 0.10434945 0.44459557999999993 1.0000\n O O26 1.0 0.25 0.60434945 0.05540442 1.0000\n O O27 1.0 0.7499999999999997 0.89565055 0.55540442 1.0000\n O O28 1.0 0.7499999999999997 0.39565055 0.94459558 1.0000\n O O29 1.0 0.25 0.37112533 0.30128154 1.0000\n O O30 1.0 0.25 0.87112533 0.19871846 1.0000\n O O31 1.0 0.7499999999999997 0.62887467 0.69871846 1.0000\n O O32 1.0 0.7499999999999997 0.12887467 0.80128154 1.0000\n O O33 1.0 0.38679592 0.39551817 0.47021862 1.0000\n O O34 1.0 0.11320407999999996 0.89551817 0.02978138 1.0000\n O O35 1.0 0.88679592 0.60448183 0.52978138 1.0000\n O O36 1.0 0.61320408 0.10448182999999998 0.97021862 1.0000\n O O37 1.0 0.61320408 0.60448183 0.52978138 1.0000\n O O38 1.0 0.88679592 0.10448182999999998 0.97021862 1.0000\n O O39 1.0 0.11320407999999996 0.39551817 0.47021862 1.0000\n O O40 1.0 0.38679592 0.89551817 0.02978138 1.0000\n Rh Rh1 1.0 0.42099999999999993 0.81864379524 0.21187657142000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3184a382-fa9f-401c-92dc-49d7422c4d21", "mp_id": "mp-1237178", "action_prompt": "Insert a Pb atom in the line between atoms at indices 8 and 6, and the inserted atom must be 2.51 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf3NiF6\n_chemical_formula_sum \"Hf3 Ni1 F6\"\n_cell_length_a 6.82183954\n_cell_length_b 4.95137311\n_cell_length_c 12.058364869999998\n_cell_angle_alpha 90.70131472\n_cell_angle_beta 86.46719308\n_cell_angle_gamma 133.25539137999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Hf Hf3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.058768999999999946 0.5596459999999999 0.8401770000000002 1.0000\n F F2 1.0 0.9412309999999997 0.440354 0.159823 1.0000\n F F3 1.0 0.9243079999999997 0.915288 0.656672 1.0000\n F F4 1.0 0.07569199999999998 0.084712 0.3433280000000001 1.0000\n F F5 1.0 0.5184709999999999 0.5813019999999999 0.842473 1.0000\n F F6 1.0 0.4815289999999999 0.418698 0.157527 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf3NiF6Pb\n_chemical_formula_sum \"Hf3 Ni1 F6 Pb1\"\n_cell_length_a 6.82183954\n_cell_length_b 4.95137311\n_cell_length_c 12.058364869999998\n_cell_angle_alpha 90.70131472\n_cell_angle_beta 86.46719308\n_cell_angle_gamma 133.25539137999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Hf Hf3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.058768999999999946 0.5596459999999999 0.8401770000000002 1.0000\n F F2 1.0 0.9412309999999997 0.440354 0.159823 1.0000\n F F3 1.0 0.9243079999999997 0.915288 0.656672 1.0000\n F F4 1.0 0.07569199999999998 0.084712 0.3433280000000001 1.0000\n F F5 1.0 0.5184709999999999 0.5813019999999999 0.842473 1.0000\n F F6 1.0 0.4815289999999999 0.418698 0.157527 1.0000\n Pb Pb1 1.0 0.8687083309999996 0.869531918 0.6821267370000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86881030-ff3d-4d37-9eae-aaeab017f1ae", "mp_id": "mp-28408", "action_prompt": "Insert a Tl atom in the line between atoms at indices 0 and 16, and the inserted atom must be 4.00 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Tc4Cl12\n_chemical_formula_sum \"K4 Tc4 Cl12\"\n_cell_length_a 8.32995358\n_cell_length_b 8.32995358\n_cell_length_c 9.06021125\n_cell_angle_alpha 86.36834409000001\n_cell_angle_beta 86.36834409000001\n_cell_angle_gamma 118.29012382999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.44738400000000006 0.11473599999999999 0.603835 1.0000\n K K2 1.0 0.11473599999999996 0.44738399999999984 0.103835 1.0000\n K K3 1.0 0.5061150000000002 0.17128299999999985 0.106767 1.0000\n K K4 1.0 0.17128299999999988 0.5061149999999998 0.606767 1.0000\n Tc Tc1 1.0 0.7759029999999999 0.6796249999999998 0.790989 1.0000\n Tc Tc2 1.0 0.6796249999999999 0.7759029999999997 0.29098899999999994 1.0000\n Tc Tc3 1.0 0.9549200000000002 0.8557059999999999 0.9321129999999999 1.0000\n Tc Tc4 1.0 0.8557059999999999 0.9549199999999998 0.432113 1.0000\n Cl Cl1 1.0 0.48805099999999996 0.5154439999999997 0.9432739999999998 1.0000\n Cl Cl2 1.0 0.515444 0.4880509999999999 0.4432739999999999 1.0000\n Cl Cl3 1.0 0.12527900000000003 0.14898100000000003 0.788169 1.0000\n Cl Cl4 1.0 0.148981 0.125279 0.288169 1.0000\n Cl Cl5 1.0 0.8003569999999999 0.400906 0.821261 1.0000\n Cl Cl6 1.0 0.400906 0.8003569999999997 0.321261 1.0000\n Cl Cl7 1.0 0.662142 0.8693369999999997 0.6673759999999999 1.0000\n Cl Cl8 1.0 0.8693370000000001 0.6621419999999998 0.167376 1.0000\n Cl Cl9 1.0 0.769191 0.9729719999999996 0.056701 1.0000\n Cl Cl10 1.0 0.972972 0.7691909999999996 0.556701 1.0000\n Cl Cl11 1.0 0.82405 0.22921799999999998 0.3959139999999999 1.0000\n Cl Cl12 1.0 0.2292179999999999 0.8240499999999997 0.8959139999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Tc4Cl12Tl\n_chemical_formula_sum \"K4 Tc4 Cl12 Tl1\"\n_cell_length_a 8.32995358\n_cell_length_b 8.32995358\n_cell_length_c 9.06021125\n_cell_angle_alpha 86.36834409000001\n_cell_angle_beta 86.36834409000001\n_cell_angle_gamma 118.29012382999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.44738400000000006 0.11473599999999999 0.603835 1.0000\n K K2 1.0 0.11473599999999996 0.44738399999999984 0.103835 1.0000\n K K3 1.0 0.5061150000000002 0.17128299999999985 0.106767 1.0000\n K K4 1.0 0.17128299999999988 0.5061149999999998 0.606767 1.0000\n Tc Tc1 1.0 0.7759029999999999 0.6796249999999998 0.790989 1.0000\n Tc Tc2 1.0 0.6796249999999999 0.7759029999999997 0.29098899999999994 1.0000\n Tc Tc3 1.0 0.9549200000000002 0.8557059999999999 0.9321129999999999 1.0000\n Tc Tc4 1.0 0.8557059999999999 0.9549199999999998 0.432113 1.0000\n Cl Cl1 1.0 0.48805099999999996 0.5154439999999997 0.9432739999999998 1.0000\n Cl Cl2 1.0 0.515444 0.4880509999999999 0.4432739999999999 1.0000\n Cl Cl3 1.0 0.12527900000000003 0.14898100000000003 0.788169 1.0000\n Cl Cl4 1.0 0.148981 0.125279 0.288169 1.0000\n Cl Cl5 1.0 0.8003569999999999 0.400906 0.821261 1.0000\n Cl Cl6 1.0 0.400906 0.8003569999999997 0.321261 1.0000\n Cl Cl7 1.0 0.662142 0.8693369999999997 0.6673759999999999 1.0000\n Cl Cl8 1.0 0.8693370000000001 0.6621419999999998 0.167376 1.0000\n Cl Cl9 1.0 0.769191 0.9729719999999996 0.056701 1.0000\n Cl Cl10 1.0 0.972972 0.7691909999999996 0.556701 1.0000\n Cl Cl11 1.0 0.82405 0.22921799999999998 0.3959139999999999 1.0000\n Cl Cl12 1.0 0.2292179999999999 0.8240499999999997 0.8959139999999999 1.0000\n Tl Tl1 1.0 0.615689061 0.5635934279999998 0.317683918 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b07c8aaa-c204-4a29-8596-5f2ef0c28932", "mp_id": "mp-1021403", "action_prompt": "Insert a Cf atom in the line between atoms at indices 9 and 7, and the inserted atom must be 0.96 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mg12Sn2\n_chemical_formula_sum \"Li2 Mg12 Sn2\"\n_cell_length_a 5.113851\n_cell_length_b 6.377667\n_cell_length_c 11.010383\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.4999999999999999 0.166663 1.0000\n Li Li2 1.0 0.4999999999999998 0.0 0.6666629999999999 1.0000\n Mg Mg1 1.0 0.0 0.2508 0.08414299999999998 1.0000\n Mg Mg2 1.0 0.0 0.7492 0.08414299999999998 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.8327739999999999 1.0000\n Mg Mg4 1.0 0.4999999999999998 0.251289 0.9173919999999999 1.0000\n Mg Mg5 1.0 0.4999999999999998 0.748711 0.9173919999999999 1.0000\n Mg Mg6 1.0 0.4999999999999998 0.4999999999999999 0.666033 1.0000\n Mg Mg7 1.0 0.0 0.7508 0.584143 1.0000\n Mg Mg8 1.0 0.0 0.2492 0.584143 1.0000\n Mg Mg9 1.0 0.0 0.0 0.332774 1.0000\n Mg Mg10 1.0 0.4999999999999998 0.751289 0.417392 1.0000\n Mg Mg11 1.0 0.4999999999999998 0.24871099999999993 0.417392 1.0000\n Mg Mg12 1.0 0.4999999999999998 0.0 0.166033 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.33145899999999995 1.0000\n Sn Sn2 1.0 0.0 0.0 0.831459 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12Sn2Cf\n_chemical_formula_sum \"Li2 Mg12 Sn2 Cf1\"\n_cell_length_a 5.113851\n_cell_length_b 6.377667\n_cell_length_c 11.010383\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.4999999999999999 0.166663 1.0000\n Li Li2 1.0 0.4999999999999998 0.0 0.6666629999999999 1.0000\n Mg Mg1 1.0 0.0 0.2508 0.08414299999999998 1.0000\n Mg Mg2 1.0 0.0 0.7492 0.08414299999999998 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.8327739999999999 1.0000\n Mg Mg4 1.0 0.4999999999999998 0.251289 0.9173919999999999 1.0000\n Mg Mg5 1.0 0.4999999999999998 0.748711 0.9173919999999999 1.0000\n Mg Mg6 1.0 0.4999999999999998 0.4999999999999999 0.666033 1.0000\n Mg Mg7 1.0 0.0 0.7508 0.584143 1.0000\n Mg Mg8 1.0 0.0 0.2492 0.584143 1.0000\n Mg Mg9 1.0 0.0 0.0 0.332774 1.0000\n Mg Mg10 1.0 0.4999999999999998 0.751289 0.417392 1.0000\n Mg Mg11 1.0 0.4999999999999998 0.24871099999999993 0.417392 1.0000\n Mg Mg12 1.0 0.4999999999999998 0.0 0.166033 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.33145899999999995 1.0000\n Sn Sn2 1.0 0.0 0.0 0.831459 1.0000\n Cf Cf1 1.0 0.1519999999999999 0.3254432 0.60903756 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f21cda82-d167-42c6-80d6-eb8cbb880832", "mp_id": "mp-20250", "action_prompt": "Insert a Ag atom in the line between atoms at indices 0 and 8, and the inserted atom must be 5.45 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd8S8\n_chemical_formula_sum \"Pd8 S8\"\n_cell_length_a 6.47221786\n_cell_length_b 6.47221786\n_cell_length_c 6.6355318\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.53090766 0.74255767 0.0 1.0000\n Pd Pd2 1.0 0.25744233 0.53090766 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.74255767 0.46909234 0.49999999999999994 1.0000\n Pd Pd4 1.0 0.46909234 0.25744233 0.0 1.0000\n Pd Pd5 1.0 0.0 0.0 0.75 1.0000\n Pd Pd6 1.0 0.0 0.0 0.25 1.0000\n Pd Pd7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd8 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.19352726000000003 0.30752983 0.7715631 1.0000\n S S2 1.0 0.6924701700000001 0.19352726000000003 0.2715631 1.0000\n S S3 1.0 0.30752983 0.8064727400000002 0.2715631 1.0000\n S S4 1.0 0.8064727400000002 0.6924701700000001 0.7715631 1.0000\n S S5 1.0 0.8064727400000002 0.6924701700000001 0.2284369 1.0000\n S S6 1.0 0.30752983 0.8064727400000002 0.7284369 1.0000\n S S7 1.0 0.6924701700000001 0.19352726000000003 0.7284369 1.0000\n S S8 1.0 0.19352726000000003 0.30752983 0.2284369 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd8S8Ag\n_chemical_formula_sum \"Pd8 S8 Ag1\"\n_cell_length_a 6.47221786\n_cell_length_b 6.47221786\n_cell_length_c 6.6355318\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.53090766 0.74255767 0.0 1.0000\n Pd Pd2 1.0 0.25744233 0.53090766 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.74255767 0.46909234 0.49999999999999994 1.0000\n Pd Pd4 1.0 0.46909234 0.25744233 0.0 1.0000\n Pd Pd5 1.0 0.0 0.0 0.75 1.0000\n Pd Pd6 1.0 0.0 0.0 0.25 1.0000\n Pd Pd7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd8 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.19352726000000003 0.30752983 0.7715631 1.0000\n S S2 1.0 0.6924701700000001 0.19352726000000003 0.2715631 1.0000\n S S3 1.0 0.30752983 0.8064727400000002 0.2715631 1.0000\n S S4 1.0 0.8064727400000002 0.6924701700000001 0.7715631 1.0000\n S S5 1.0 0.8064727400000002 0.6924701700000001 0.2284369 1.0000\n S S6 1.0 0.30752983 0.8064727400000002 0.7284369 1.0000\n S S7 1.0 0.6924701700000001 0.19352726000000003 0.7284369 1.0000\n S S8 1.0 0.19352726000000003 0.30752983 0.2284369 1.0000\n Ag Ag1 1.0 0.23637457080000002 0.36277836568 0.6735745863 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "772f396e-36dc-49ca-afac-a47b84ca09c6", "mp_id": "mp-1352636", "action_prompt": "Insert a Re atom in the line between atoms at indices 36 and 33, and the inserted atom must be 1.02 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Cr12O36\n_chemical_formula_sum \"Y4 Cr12 O36\"\n_cell_length_a 5.574485\n_cell_length_b 8.04990414\n_cell_length_c 16.05674558\n_cell_angle_alpha 90.17412906\n_cell_angle_beta 90.07333635\n_cell_angle_gamma 90.2540626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.020549999999999995 0.755827 0.9825709999999996 1.0000\n Y Y2 1.0 0.518587 0.251827 0.183398 1.0000\n Y Y3 1.0 0.48212799999999995 0.736162 0.483621 1.0000\n Y Y4 1.0 0.9792909999999999 0.259042 0.6833 1.0000\n Cr Cr1 1.0 0.007177 0.560823 0.202628 1.0000\n Cr Cr2 1.0 0.9881769999999998 0.430912 0.461028 1.0000\n Cr Cr3 1.0 0.9917069999999997 0.497647 0.834471 1.0000\n Cr Cr4 1.0 0.4807209999999999 0.530172 0.981569 1.0000\n Cr Cr5 1.0 0.498207 0.496331 0.33210199999999984 1.0000\n Cr Cr6 1.0 0.48643499999999995 0.567104 0.707079 1.0000\n Cr Cr7 1.0 0.513571 0.067109 0.9609999999999996 1.0000\n Cr Cr8 1.0 0.502542 0.9951760000000001 0.334096 1.0000\n Cr Cr9 1.0 0.517902 0.030021 0.683809 1.0000\n Cr Cr10 1.0 0.9870109999999997 0.022859 0.188465 1.0000\n Cr Cr11 1.0 0.018560999999999994 0.968821 0.481616 1.0000\n Cr Cr12 1.0 0.006939 0.998229 0.832196 1.0000\n O O1 1.0 0.513269 0.42210800000000015 0.067522 1.0000\n O O2 1.0 0.269102 0.49516 0.4304109999999998 1.0000\n O O3 1.0 0.24673 0.453268 0.745601 1.0000\n O O4 1.0 0.007172 0.571737 0.100031 1.0000\n O O5 1.0 0.7522359999999999 0.546037 0.42160699999999984 1.0000\n O O6 1.0 0.7648159999999998 0.497283 0.7371989999999997 1.0000\n O O7 1.0 0.2518389999999999 0.040924 0.241565 1.0000\n O O8 1.0 0.0013119999999999985 0.07914 0.5682259999999997 1.0000\n O O9 1.0 0.23771399999999998 0.9954849999999998 0.928567 1.0000\n O O10 1.0 0.728925 0.9717860000000004 0.237103 1.0000\n O O11 1.0 0.49845399999999995 0.916761 0.598364 1.0000\n O O12 1.0 0.756168 0.955055 0.9239359999999996 1.0000\n O O13 1.0 0.727227 0.49731500000000006 0.234827 1.0000\n O O14 1.0 0.47431099999999987 0.572233 0.604789 1.0000\n O O15 1.0 0.739408 0.549718 0.925667 1.0000\n O O16 1.0 0.245182 0.444887 0.240933 1.0000\n O O17 1.0 0.9761629999999999 0.42701 0.563386 1.0000\n O O18 1.0 0.218235 0.48493 0.933564 1.0000\n O O19 1.0 0.015932999999999992 0.922897 0.099455 1.0000\n O O20 1.0 0.754122 0.947247 0.4281389999999998 1.0000\n O O21 1.0 0.7759059999999998 0.988876 0.734496 1.0000\n O O22 1.0 0.514642 0.077613 0.063604 1.0000\n O O23 1.0 0.2747359999999999 0.014528999999999999 0.430634 1.0000\n O O24 1.0 0.25628799999999996 0.049803 0.738302 1.0000\n O O25 1.0 0.930516 0.216961 0.160058 1.0000\n O O26 1.0 0.947398 0.247782 0.42441999999999985 1.0000\n O O27 1.0 0.950841 0.24612 0.8202429999999997 1.0000\n O O28 1.0 0.4303309999999999 0.722857 0.013744 1.0000\n O O29 1.0 0.447136 0.747192 0.3473319999999998 1.0000\n O O30 1.0 0.45358299999999996 0.749873 0.74438 1.0000\n O O31 1.0 0.552044 0.243488 0.319453 1.0000\n O O32 1.0 0.5694429999999999 0.22174 0.650417 1.0000\n O O33 1.0 0.546335 0.249409 0.923152 1.0000\n O O34 1.0 0.05323899999999999 0.742213 0.239968 1.0000\n O O35 1.0 0.072845 0.776677 0.513398 1.0000\n O O36 1.0 0.046893999999999984 0.745825 0.845891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Cr12O36Re\n_chemical_formula_sum \"Y4 Cr12 O36 Re1\"\n_cell_length_a 5.574485\n_cell_length_b 8.04990414\n_cell_length_c 16.05674558\n_cell_angle_alpha 90.17412906\n_cell_angle_beta 90.07333635\n_cell_angle_gamma 90.2540626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.020549999999999995 0.755827 0.9825709999999996 1.0000\n Y Y2 1.0 0.518587 0.251827 0.183398 1.0000\n Y Y3 1.0 0.48212799999999995 0.736162 0.483621 1.0000\n Y Y4 1.0 0.9792909999999999 0.259042 0.6833 1.0000\n Cr Cr1 1.0 0.007177 0.560823 0.202628 1.0000\n Cr Cr2 1.0 0.9881769999999998 0.430912 0.461028 1.0000\n Cr Cr3 1.0 0.9917069999999997 0.497647 0.834471 1.0000\n Cr Cr4 1.0 0.4807209999999999 0.530172 0.981569 1.0000\n Cr Cr5 1.0 0.498207 0.496331 0.33210199999999984 1.0000\n Cr Cr6 1.0 0.48643499999999995 0.567104 0.707079 1.0000\n Cr Cr7 1.0 0.513571 0.067109 0.9609999999999996 1.0000\n Cr Cr8 1.0 0.502542 0.9951760000000001 0.334096 1.0000\n Cr Cr9 1.0 0.517902 0.030021 0.683809 1.0000\n Cr Cr10 1.0 0.9870109999999997 0.022859 0.188465 1.0000\n Cr Cr11 1.0 0.018560999999999994 0.968821 0.481616 1.0000\n Cr Cr12 1.0 0.006939 0.998229 0.832196 1.0000\n O O1 1.0 0.513269 0.42210800000000015 0.067522 1.0000\n O O2 1.0 0.269102 0.49516 0.4304109999999998 1.0000\n O O3 1.0 0.24673 0.453268 0.745601 1.0000\n O O4 1.0 0.007172 0.571737 0.100031 1.0000\n O O5 1.0 0.7522359999999999 0.546037 0.42160699999999984 1.0000\n O O6 1.0 0.7648159999999998 0.497283 0.7371989999999997 1.0000\n O O7 1.0 0.2518389999999999 0.040924 0.241565 1.0000\n O O8 1.0 0.0013119999999999985 0.07914 0.5682259999999997 1.0000\n O O9 1.0 0.23771399999999998 0.9954849999999998 0.928567 1.0000\n O O10 1.0 0.728925 0.9717860000000004 0.237103 1.0000\n O O11 1.0 0.49845399999999995 0.916761 0.598364 1.0000\n O O12 1.0 0.756168 0.955055 0.9239359999999996 1.0000\n O O13 1.0 0.727227 0.49731500000000006 0.234827 1.0000\n O O14 1.0 0.47431099999999987 0.572233 0.604789 1.0000\n O O15 1.0 0.739408 0.549718 0.925667 1.0000\n O O16 1.0 0.245182 0.444887 0.240933 1.0000\n O O17 1.0 0.9761629999999999 0.42701 0.563386 1.0000\n O O18 1.0 0.218235 0.48493 0.933564 1.0000\n O O19 1.0 0.015932999999999992 0.922897 0.099455 1.0000\n O O20 1.0 0.754122 0.947247 0.4281389999999998 1.0000\n O O21 1.0 0.7759059999999998 0.988876 0.734496 1.0000\n O O22 1.0 0.514642 0.077613 0.063604 1.0000\n O O23 1.0 0.2747359999999999 0.014528999999999999 0.430634 1.0000\n O O24 1.0 0.25628799999999996 0.049803 0.738302 1.0000\n O O25 1.0 0.930516 0.216961 0.160058 1.0000\n O O26 1.0 0.947398 0.247782 0.42441999999999985 1.0000\n O O27 1.0 0.950841 0.24612 0.8202429999999997 1.0000\n O O28 1.0 0.4303309999999999 0.722857 0.013744 1.0000\n O O29 1.0 0.447136 0.747192 0.3473319999999998 1.0000\n O O30 1.0 0.45358299999999996 0.749873 0.74438 1.0000\n O O31 1.0 0.552044 0.243488 0.319453 1.0000\n O O32 1.0 0.5694429999999999 0.22174 0.650417 1.0000\n O O33 1.0 0.546335 0.249409 0.923152 1.0000\n O O34 1.0 0.05323899999999999 0.742213 0.239968 1.0000\n O O35 1.0 0.072845 0.776677 0.513398 1.0000\n O O36 1.0 0.046893999999999984 0.745825 0.845891 1.0000\n Re Re1 1.0 0.6816596009999998 0.903709126 0.7681384920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95c147e5-8495-4a95-9350-2f1be7fdd2d0", "mp_id": "mp-1112917", "action_prompt": "Insert a V atom in the line between atoms at indices 1 and 5, and the inserted atom must be 1.46 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2ErCuCl6\n_chemical_formula_sum \"Cs2 Er1 Cu1 Cl6\"\n_cell_length_a 7.42327063\n_cell_length_b 7.42327063\n_cell_length_c 7.42327063\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999998 0.7500000000000002 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000003 0.5 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.74936 0.25064 0.25064 1.0000\n Cl Cl2 1.0 0.25064 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl3 1.0 0.25064000000000014 0.74936 0.7493599999999999 1.0000\n Cl Cl4 1.0 0.25064000000000003 0.74936 0.25064 1.0000\n Cl Cl5 1.0 0.7493599999999999 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl6 1.0 0.74936 0.74936 0.25064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2ErCuCl6V\n_chemical_formula_sum \"Cs2 Er1 Cu1 Cl6 V1\"\n_cell_length_a 7.42327063\n_cell_length_b 7.42327063\n_cell_length_c 7.42327063\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999998 0.7500000000000002 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000003 0.5 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.74936 0.25064 0.25064 1.0000\n Cl Cl2 1.0 0.25064 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl3 1.0 0.25064000000000014 0.74936 0.7493599999999999 1.0000\n Cl Cl4 1.0 0.25064000000000003 0.74936 0.25064 1.0000\n Cl Cl5 1.0 0.7493599999999999 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl6 1.0 0.74936 0.74936 0.25064 1.0000\n V V1 1.0 0.2502515200000001 0.25025152 0.44624848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20f41b00-843c-4021-aab8-38ff570ac897", "mp_id": "mp-1247259", "action_prompt": "Insert a Re atom in the line between atoms at indices 10 and 5, and the inserted atom must be 0.56 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Rh2N6\n_chemical_formula_sum \"Ca6 Rh2 N6\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Rh2N6Re\n_chemical_formula_sum \"Ca6 Rh2 N6 Re1\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n Re Re1 1.0 0.43489901096 0.3733751018800001 0.7500000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "109c0eac-9e08-4d94-a16f-4ed43accb606", "mp_id": "mp-1173764", "action_prompt": "Insert a F atom in the line between atoms at indices 27 and 4, and the inserted atom must be 2.72 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24\n_chemical_formula_sum \"Na5 Ce3 Ti6 Nb2 O24\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24F\n_chemical_formula_sum \"Na5 Ce3 Ti6 Nb2 O24 F1\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n F F1 1.0 0.49713217800000004 0.9068624619999999 0.6251763100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c83537d5-696f-47e7-aa18-21f846b6cb65", "mp_id": "mp-1196133", "action_prompt": "Insert a Ds atom in the line between atoms at indices 39 and 53, and the inserted atom must be 4.87 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8P4Cl44O4\n_chemical_formula_sum \"U8 P4 Cl44 O4\"\n_cell_length_a 8.517192\n_cell_length_b 8.615967\n_cell_length_c 23.59655\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.220462 0.147285 1.0000\n U U2 1.0 0.25 0.720462 0.352715 1.0000\n U U3 1.0 0.75 0.779538 0.852715 1.0000\n U U4 1.0 0.75 0.279538 0.647285 1.0000\n U U5 1.0 0.25 0.278077 0.713215 1.0000\n U U6 1.0 0.25 0.778077 0.786785 1.0000\n U U7 1.0 0.75 0.721923 0.286785 1.0000\n U U8 1.0 0.75 0.221923 0.213215 1.0000\n P P1 1.0 0.25 0.282589 0.9857570000000002 1.0000\n P P2 1.0 0.25 0.782589 0.514243 1.0000\n P P3 1.0 0.75 0.717411 0.014243000000000002 1.0000\n P P4 1.0 0.75 0.217411 0.48575700000000005 1.0000\n Cl Cl1 1.0 0.063665 0.211664 0.942745 1.0000\n Cl Cl2 1.0 0.436335 0.711664 0.557255 1.0000\n Cl Cl3 1.0 0.563665 0.788336 0.057255 1.0000\n Cl Cl4 1.0 0.9363350000000004 0.288336 0.442745 1.0000\n Cl Cl5 1.0 0.9363350000000004 0.788336 0.057255 1.0000\n Cl Cl6 1.0 0.563665 0.288336 0.442745 1.0000\n Cl Cl7 1.0 0.436335 0.211664 0.942745 1.0000\n Cl Cl8 1.0 0.063665 0.711664 0.557255 1.0000\n Cl Cl9 1.0 0.5571660000000003 0.2798 0.743361 1.0000\n Cl Cl10 1.0 0.9428340000000001 0.7798 0.7566390000000001 1.0000\n Cl Cl11 1.0 0.057166 0.7202 0.256639 1.0000\n Cl Cl12 1.0 0.44283400000000017 0.2202 0.243361 1.0000\n Cl Cl13 1.0 0.44283400000000017 0.7202 0.256639 1.0000\n Cl Cl14 1.0 0.057166 0.2202 0.243361 1.0000\n Cl Cl15 1.0 0.9428340000000001 0.2798 0.743361 1.0000\n Cl Cl16 1.0 0.5571660000000003 0.7798 0.7566390000000001 1.0000\n Cl Cl17 1.0 0.05952 0.284287 0.614174 1.0000\n Cl Cl18 1.0 0.44048 0.784287 0.885826 1.0000\n Cl Cl19 1.0 0.5595200000000004 0.715713 0.38582600000000006 1.0000\n Cl Cl20 1.0 0.94048 0.215713 0.11417400000000003 1.0000\n Cl Cl21 1.0 0.94048 0.715713 0.38582600000000006 1.0000\n Cl Cl22 1.0 0.5595200000000004 0.215713 0.11417400000000003 1.0000\n Cl Cl23 1.0 0.44048 0.284287 0.614174 1.0000\n Cl Cl24 1.0 0.05952 0.784287 0.885826 1.0000\n Cl Cl25 1.0 0.25 0.01272 0.519371 1.0000\n Cl Cl26 1.0 0.25 0.51272 0.9806290000000001 1.0000\n Cl Cl27 1.0 0.75 0.98728 0.480629 1.0000\n Cl Cl28 1.0 0.75 0.48728 0.019371 1.0000\n Cl Cl29 1.0 0.25 0.010884 0.35980700000000004 1.0000\n Cl Cl30 1.0 0.25 0.510884 0.140193 1.0000\n Cl Cl31 1.0 0.75 0.989116 0.640193 1.0000\n Cl Cl32 1.0 0.75 0.489116 0.859807 1.0000\n Cl Cl33 1.0 0.25 0.08538 0.812138 1.0000\n Cl Cl34 1.0 0.25 0.58538 0.687862 1.0000\n Cl Cl35 1.0 0.75 0.91462 0.18786200000000006 1.0000\n Cl Cl36 1.0 0.75 0.41462 0.312138 1.0000\n Cl Cl37 1.0 0.25 0.428095 0.361533 1.0000\n Cl Cl38 1.0 0.25 0.928095 0.138467 1.0000\n Cl Cl39 1.0 0.75 0.571905 0.638467 1.0000\n Cl Cl40 1.0 0.75 0.071905 0.8615330000000001 1.0000\n Cl Cl41 1.0 0.25 0.47169700000000003 0.81525 1.0000\n Cl Cl42 1.0 0.25 0.9716970000000001 0.68475 1.0000\n Cl Cl43 1.0 0.75 0.528303 0.18475 1.0000\n Cl Cl44 1.0 0.75 0.028303 0.31525 1.0000\n O O1 1.0 0.25 0.725105 0.454534 1.0000\n O O2 1.0 0.25 0.225105 0.045466 1.0000\n O O3 1.0 0.75 0.274895 0.545466 1.0000\n O O4 1.0 0.75 0.774895 0.9545340000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8P4Cl44O4Ds\n_chemical_formula_sum \"U8 P4 Cl44 O4 Ds1\"\n_cell_length_a 8.517192\n_cell_length_b 8.615967\n_cell_length_c 23.59655\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.220462 0.147285 1.0000\n U U2 1.0 0.25 0.720462 0.352715 1.0000\n U U3 1.0 0.75 0.779538 0.852715 1.0000\n U U4 1.0 0.75 0.279538 0.647285 1.0000\n U U5 1.0 0.25 0.278077 0.713215 1.0000\n U U6 1.0 0.25 0.778077 0.786785 1.0000\n U U7 1.0 0.75 0.721923 0.286785 1.0000\n U U8 1.0 0.75 0.221923 0.213215 1.0000\n P P1 1.0 0.25 0.282589 0.9857570000000002 1.0000\n P P2 1.0 0.25 0.782589 0.514243 1.0000\n P P3 1.0 0.75 0.717411 0.014243000000000002 1.0000\n P P4 1.0 0.75 0.217411 0.48575700000000005 1.0000\n Cl Cl1 1.0 0.063665 0.211664 0.942745 1.0000\n Cl Cl2 1.0 0.436335 0.711664 0.557255 1.0000\n Cl Cl3 1.0 0.563665 0.788336 0.057255 1.0000\n Cl Cl4 1.0 0.9363350000000004 0.288336 0.442745 1.0000\n Cl Cl5 1.0 0.9363350000000004 0.788336 0.057255 1.0000\n Cl Cl6 1.0 0.563665 0.288336 0.442745 1.0000\n Cl Cl7 1.0 0.436335 0.211664 0.942745 1.0000\n Cl Cl8 1.0 0.063665 0.711664 0.557255 1.0000\n Cl Cl9 1.0 0.5571660000000003 0.2798 0.743361 1.0000\n Cl Cl10 1.0 0.9428340000000001 0.7798 0.7566390000000001 1.0000\n Cl Cl11 1.0 0.057166 0.7202 0.256639 1.0000\n Cl Cl12 1.0 0.44283400000000017 0.2202 0.243361 1.0000\n Cl Cl13 1.0 0.44283400000000017 0.7202 0.256639 1.0000\n Cl Cl14 1.0 0.057166 0.2202 0.243361 1.0000\n Cl Cl15 1.0 0.9428340000000001 0.2798 0.743361 1.0000\n Cl Cl16 1.0 0.5571660000000003 0.7798 0.7566390000000001 1.0000\n Cl Cl17 1.0 0.05952 0.284287 0.614174 1.0000\n Cl Cl18 1.0 0.44048 0.784287 0.885826 1.0000\n Cl Cl19 1.0 0.5595200000000004 0.715713 0.38582600000000006 1.0000\n Cl Cl20 1.0 0.94048 0.215713 0.11417400000000003 1.0000\n Cl Cl21 1.0 0.94048 0.715713 0.38582600000000006 1.0000\n Cl Cl22 1.0 0.5595200000000004 0.215713 0.11417400000000003 1.0000\n Cl Cl23 1.0 0.44048 0.284287 0.614174 1.0000\n Cl Cl24 1.0 0.05952 0.784287 0.885826 1.0000\n Cl Cl25 1.0 0.25 0.01272 0.519371 1.0000\n Cl Cl26 1.0 0.25 0.51272 0.9806290000000001 1.0000\n Cl Cl27 1.0 0.75 0.98728 0.480629 1.0000\n Cl Cl28 1.0 0.75 0.48728 0.019371 1.0000\n Cl Cl29 1.0 0.25 0.010884 0.35980700000000004 1.0000\n Cl Cl30 1.0 0.25 0.510884 0.140193 1.0000\n Cl Cl31 1.0 0.75 0.989116 0.640193 1.0000\n Cl Cl32 1.0 0.75 0.489116 0.859807 1.0000\n Cl Cl33 1.0 0.25 0.08538 0.812138 1.0000\n Cl Cl34 1.0 0.25 0.58538 0.687862 1.0000\n Cl Cl35 1.0 0.75 0.91462 0.18786200000000006 1.0000\n Cl Cl36 1.0 0.75 0.41462 0.312138 1.0000\n Cl Cl37 1.0 0.25 0.428095 0.361533 1.0000\n Cl Cl38 1.0 0.25 0.928095 0.138467 1.0000\n Cl Cl39 1.0 0.75 0.571905 0.638467 1.0000\n Cl Cl40 1.0 0.75 0.071905 0.8615330000000001 1.0000\n Cl Cl41 1.0 0.25 0.47169700000000003 0.81525 1.0000\n Cl Cl42 1.0 0.25 0.9716970000000001 0.68475 1.0000\n Cl Cl43 1.0 0.75 0.528303 0.18475 1.0000\n Cl Cl44 1.0 0.75 0.028303 0.31525 1.0000\n O O1 1.0 0.25 0.725105 0.454534 1.0000\n O O2 1.0 0.25 0.225105 0.045466 1.0000\n O O3 1.0 0.75 0.274895 0.545466 1.0000\n O O4 1.0 0.75 0.774895 0.9545340000000001 1.0000\n Ds Ds1 1.0 0.6050000000000001 0.62776093 0.21233091 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "304cde24-a55b-4255-bd44-ad37efd37162", "mp_id": "mp-1192809", "action_prompt": "Insert a I atom in the line between atoms at indices 14 and 15, and the inserted atom must be 4.71 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4N12O12\n_chemical_formula_sum \"Ag4 N12 O12\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4N12O12I\n_chemical_formula_sum \"Ag4 N12 O12 I1\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n I I1 1.0 0.49999999999999994 0.4772822959999998 0.39837579999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efe393c7-53cc-4073-a89a-99a5e1b115b8", "mp_id": "mp-989637", "action_prompt": "Insert a Fm atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.54 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Re4N12\n_chemical_formula_sum \"Ba4 Re4 N12\"\n_cell_length_a 7.98970704\n_cell_length_b 7.98970704\n_cell_length_c 6.14392328\n_cell_angle_alpha 81.54328597999998\n_cell_angle_beta 81.54328597999998\n_cell_angle_gamma 91.19638265\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.32851663999999986 0.67148336 0.25 1.0000\n Ba Ba2 1.0 0.10009539999999995 0.8999046 0.7499999999999999 1.0000\n Ba Ba3 1.0 0.6714833599999996 0.32851664 0.7499999999999999 1.0000\n Ba Ba4 1.0 0.8999046 0.10009540000000008 0.25 1.0000\n Re Re1 1.0 0.20419014 0.36961971 0.76012495 1.0000\n Re Re2 1.0 0.63038029 0.79580986 0.7398750499999999 1.0000\n Re Re3 1.0 0.36961971 0.20419014000000008 0.26012495 1.0000\n Re Re4 1.0 0.7958098599999996 0.63038029 0.23987505 1.0000\n N N1 1.0 0.7651750299999999 0.9795827599999999 0.68177565 1.0000\n N N2 1.0 0.6423489099999997 0.6804254 0.48634095 1.0000\n N N3 1.0 0.35765109 0.3195746 0.51365905 1.0000\n N N4 1.0 0.9795827599999997 0.76517503 0.18177565 1.0000\n N N5 1.0 0.85367058 0.42345521999999997 0.31680778 1.0000\n N N6 1.0 0.23482496999999986 0.02041724 0.31822435 1.0000\n N N7 1.0 0.1463294199999999 0.57654478 0.68319222 1.0000\n N N8 1.0 0.42345521999999985 0.8536705800000001 0.81680778 1.0000\n N N9 1.0 0.5765447799999996 0.14632942 0.18319222 1.0000\n N N10 1.0 0.6804253999999996 0.64234891 0.98634095 1.0000\n N N11 1.0 0.3195745999999998 0.35765109 0.01365905 1.0000\n N N12 1.0 0.020417239999999993 0.23482496999999997 0.81822435 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Re4N12Fm\n_chemical_formula_sum \"Ba4 Re4 N12 Fm1\"\n_cell_length_a 7.98970704\n_cell_length_b 7.98970704\n_cell_length_c 6.14392328\n_cell_angle_alpha 81.54328597999998\n_cell_angle_beta 81.54328597999998\n_cell_angle_gamma 91.19638265\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.32851663999999986 0.67148336 0.25 1.0000\n Ba Ba2 1.0 0.10009539999999995 0.8999046 0.7499999999999999 1.0000\n Ba Ba3 1.0 0.6714833599999996 0.32851664 0.7499999999999999 1.0000\n Ba Ba4 1.0 0.8999046 0.10009540000000008 0.25 1.0000\n Re Re1 1.0 0.20419014 0.36961971 0.76012495 1.0000\n Re Re2 1.0 0.63038029 0.79580986 0.7398750499999999 1.0000\n Re Re3 1.0 0.36961971 0.20419014000000008 0.26012495 1.0000\n Re Re4 1.0 0.7958098599999996 0.63038029 0.23987505 1.0000\n N N1 1.0 0.7651750299999999 0.9795827599999999 0.68177565 1.0000\n N N2 1.0 0.6423489099999997 0.6804254 0.48634095 1.0000\n N N3 1.0 0.35765109 0.3195746 0.51365905 1.0000\n N N4 1.0 0.9795827599999997 0.76517503 0.18177565 1.0000\n N N5 1.0 0.85367058 0.42345521999999997 0.31680778 1.0000\n N N6 1.0 0.23482496999999986 0.02041724 0.31822435 1.0000\n N N7 1.0 0.1463294199999999 0.57654478 0.68319222 1.0000\n N N8 1.0 0.42345521999999985 0.8536705800000001 0.81680778 1.0000\n N N9 1.0 0.5765447799999996 0.14632942 0.18319222 1.0000\n N N10 1.0 0.6804253999999996 0.64234891 0.98634095 1.0000\n N N11 1.0 0.3195745999999998 0.35765109 0.01365905 1.0000\n N N12 1.0 0.020417239999999993 0.23482496999999997 0.81822435 1.0000\n Fm Fm1 1.0 0.6711995685999997 0.67101691932 0.4400053608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b47b5dec-0a07-455e-8163-0fef11e63bc1", "mp_id": "mp-1411320", "action_prompt": "Insert a Tm atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.50 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2V4O8\n_chemical_formula_sum \"Y2 V4 O8\"\n_cell_length_a 6.41888559\n_cell_length_b 6.41888559\n_cell_length_c 6.418884680000001\n_cell_angle_alpha 58.70190772000001\n_cell_angle_beta 58.70190772000001\n_cell_angle_gamma 58.70191093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6248590000000002 0.6248589999999999 0.624859 1.0000\n Y Y2 1.0 0.3751410000000004 0.37514099999999995 0.375141 1.0000\n V V1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 3.45923917495827e-17 0.4999999999999999 0.0 1.0000\n V V4 1.0 2.407692992085138e-17 2.024187069444558e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7603219999999999 0.20943699999999998 0.760322 1.0000\n O O2 1.0 0.23967799999999997 0.23967800000000006 0.7905629999999999 1.0000\n O O3 1.0 0.790563 0.23967800000000006 0.239678 1.0000\n O O4 1.0 0.23643099999999997 0.23643100000000003 0.236431 1.0000\n O O5 1.0 0.7603220000000009 0.7603219999999999 0.209437 1.0000\n O O6 1.0 0.23967800000000006 0.790563 0.239678 1.0000\n O O7 1.0 0.20943700000000007 0.7603219999999999 0.760322 1.0000\n O O8 1.0 0.7635689999999996 0.7635689999999998 0.763569 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2V4O8Tm\n_chemical_formula_sum \"Y2 V4 O8 Tm1\"\n_cell_length_a 6.41888559\n_cell_length_b 6.41888559\n_cell_length_c 6.418884680000001\n_cell_angle_alpha 58.70190772000001\n_cell_angle_beta 58.70190772000001\n_cell_angle_gamma 58.70191093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6248590000000002 0.6248589999999999 0.624859 1.0000\n Y Y2 1.0 0.3751410000000004 0.37514099999999995 0.375141 1.0000\n V V1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 3.45923917495827e-17 0.4999999999999999 0.0 1.0000\n V V4 1.0 2.407692992085138e-17 2.024187069444558e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7603219999999999 0.20943699999999998 0.760322 1.0000\n O O2 1.0 0.23967799999999997 0.23967800000000006 0.7905629999999999 1.0000\n O O3 1.0 0.790563 0.23967800000000006 0.239678 1.0000\n O O4 1.0 0.23643099999999997 0.23643100000000003 0.236431 1.0000\n O O5 1.0 0.7603220000000009 0.7603219999999999 0.209437 1.0000\n O O6 1.0 0.23967800000000006 0.790563 0.239678 1.0000\n O O7 1.0 0.20943700000000007 0.7603219999999999 0.760322 1.0000\n O O8 1.0 0.7635689999999996 0.7635689999999998 0.763569 1.0000\n Tm Tm1 1.0 0.10999999999999996 0.0 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b3ff70e-69f4-4174-ae99-5ad12c9d0209", "mp_id": "mp-1246013", "action_prompt": "Insert a Se atom in the line between atoms at indices 6 and 0, and the inserted atom must be 0.57 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2C3N6\n_chemical_formula_sum \"V2 C3 N6\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2C3N6Se\n_chemical_formula_sum \"V2 C3 N6 Se1\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n Se Se1 1.0 0.6417845629999999 0.679107659 0.40633677899999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f96c871-0c19-49f1-becd-704cfe71e3f7", "mp_id": "mp-613", "action_prompt": "Insert a I atom in the line between atoms at indices 2 and 7, and the inserted atom must be 1.84 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Pd6\n_chemical_formula_sum \"Te4 Pd6\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Pd6I\n_chemical_formula_sum \"Te4 Pd6 I1\"\n_cell_length_a 3.89741014\n_cell_length_b 6.672860370000001\n_cell_length_c 7.98481739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.97979929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Te Te3 1.0 0.2589540700000001 0.51790714 0.75 1.0000\n Te Te4 1.0 0.7410459300000003 0.48209286000000007 0.24999999999999992 1.0000\n Pd Pd1 1.0 0.46668293000000016 0.9333678600000002 0.75 1.0000\n Pd Pd2 1.0 0.53331707 0.06663214 0.24999999999999992 1.0000\n Pd Pd3 1.0 0.3367560200000002 0.6735110400000001 0.06835367999999996 1.0000\n Pd Pd4 1.0 0.6632439800000001 0.32648896 0.9316463199999997 1.0000\n Pd Pd5 1.0 0.6632439800000001 0.32648896 0.56835368 1.0000\n Pd Pd6 1.0 0.3367560200000002 0.6735110400000001 0.43164632 1.0000\n I I1 1.0 0.5322540491600001 0.38850845032 0.8727929123199998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e002068-e378-4214-91fb-d0d0987c2d09", "mp_id": "mp-1357031", "action_prompt": "Insert a Tl atom in the line between atoms at indices 8 and 26, and the inserted atom must be 3.06 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb6Tl2Cu2Cl18\n_chemical_formula_sum \"Nb6 Tl2 Cu2 Cl18\"\n_cell_length_a 9.378582\n_cell_length_b 9.38646857\n_cell_length_c 9.40366541\n_cell_angle_alpha 119.46482336999999\n_cell_angle_beta 105.21942018000001\n_cell_angle_gamma 96.11559677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.141719 0.180225 0.020353 1.0000\n Nb Nb2 1.0 0.8582809999999998 0.819775 0.979647 1.0000\n Nb Nb3 1.0 0.8665510000000001 0.05010900000000001 0.1068 1.0000\n Nb Nb4 1.0 0.13344899999999998 0.9498910000000002 0.8932 1.0000\n Nb Nb5 1.0 0.139737 0.823807 0.249629 1.0000\n Nb Nb6 1.0 0.8602630000000001 0.176193 0.750371 1.0000\n Tl Tl1 1.0 0.660256 0.7147060000000001 0.518296 1.0000\n Tl Tl2 1.0 0.339744 0.285294 0.481704 1.0000\n Cu Cu1 1.0 0.620244 0.360094 0.190019 1.0000\n Cu Cu2 1.0 0.37975600000000015 0.6399060000000001 0.8099810000000003 1.0000\n Cl Cl1 1.0 0.331247 0.004677999999999999 0.320642 1.0000\n Cl Cl2 1.0 0.6687530000000002 0.995322 0.679358 1.0000\n Cl Cl3 1.0 0.3301890000000002 0.5991200000000002 0.5725520000000003 1.0000\n Cl Cl4 1.0 0.6698110000000002 0.4008800000000001 0.42744800000000016 1.0000\n Cl Cl5 1.0 0.32252700000000006 0.7309670000000001 0.17036600000000007 1.0000\n Cl Cl6 1.0 0.6774730000000001 0.26903300000000024 0.8296340000000003 1.0000\n Cl Cl7 1.0 0.006427000000000052 0.8481380000000001 0.4190090000000002 1.0000\n Cl Cl8 1.0 0.9935730000000002 0.15186200000000022 0.5809910000000004 1.0000\n Cl Cl9 1.0 0.010671999999999996 0.271064 0.150583 1.0000\n Cl Cl10 1.0 0.989328 0.728936 0.849417 1.0000\n Cl Cl11 1.0 0.33197600000000005 0.409877 0.05215100000000002 1.0000\n Cl Cl12 1.0 0.668024 0.590123 0.947849 1.0000\n Cl Cl13 1.0 0.695786 0.10688900000000001 0.246071 1.0000\n Cl Cl14 1.0 0.30421400000000004 0.893111 0.753929 1.0000\n Cl Cl15 1.0 0.323287 0.152847 0.899849 1.0000\n Cl Cl16 1.0 0.676713 0.847153 0.100151 1.0000\n Cl Cl17 1.0 0.0008499999999999919 0.420579 0.730325 1.0000\n Cl Cl18 1.0 0.9991500000000001 0.579421 0.269675 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb6Tl2Cu2Cl18Tl\n_chemical_formula_sum \"Nb6 Tl3 Cu2 Cl18\"\n_cell_length_a 9.378582\n_cell_length_b 9.38646857\n_cell_length_c 9.40366541\n_cell_angle_alpha 119.46482336999999\n_cell_angle_beta 105.21942018000001\n_cell_angle_gamma 96.11559677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.141719 0.180225 0.020353 1.0000\n Nb Nb2 1.0 0.8582809999999998 0.819775 0.979647 1.0000\n Nb Nb3 1.0 0.8665510000000001 0.05010900000000001 0.1068 1.0000\n Nb Nb4 1.0 0.13344899999999998 0.9498910000000002 0.8932 1.0000\n Nb Nb5 1.0 0.139737 0.823807 0.249629 1.0000\n Nb Nb6 1.0 0.8602630000000001 0.176193 0.750371 1.0000\n Tl Tl1 1.0 0.660256 0.7147060000000001 0.518296 1.0000\n Tl Tl2 1.0 0.339744 0.285294 0.481704 1.0000\n Cu Cu1 1.0 0.620244 0.360094 0.190019 1.0000\n Cu Cu2 1.0 0.37975600000000015 0.6399060000000001 0.8099810000000003 1.0000\n Cl Cl1 1.0 0.331247 0.004677999999999999 0.320642 1.0000\n Cl Cl2 1.0 0.6687530000000002 0.995322 0.679358 1.0000\n Cl Cl3 1.0 0.3301890000000002 0.5991200000000002 0.5725520000000003 1.0000\n Cl Cl4 1.0 0.6698110000000002 0.4008800000000001 0.42744800000000016 1.0000\n Cl Cl5 1.0 0.32252700000000006 0.7309670000000001 0.17036600000000007 1.0000\n Cl Cl6 1.0 0.6774730000000001 0.26903300000000024 0.8296340000000003 1.0000\n Cl Cl7 1.0 0.006427000000000052 0.8481380000000001 0.4190090000000002 1.0000\n Cl Cl8 1.0 0.9935730000000002 0.15186200000000022 0.5809910000000004 1.0000\n Cl Cl9 1.0 0.010671999999999996 0.271064 0.150583 1.0000\n Cl Cl10 1.0 0.989328 0.728936 0.849417 1.0000\n Cl Cl11 1.0 0.33197600000000005 0.409877 0.05215100000000002 1.0000\n Cl Cl12 1.0 0.668024 0.590123 0.947849 1.0000\n Cl Cl13 1.0 0.695786 0.10688900000000001 0.246071 1.0000\n Cl Cl14 1.0 0.30421400000000004 0.893111 0.753929 1.0000\n Cl Cl15 1.0 0.323287 0.152847 0.899849 1.0000\n Cl Cl16 1.0 0.676713 0.847153 0.100151 1.0000\n Cl Cl17 1.0 0.0008499999999999919 0.420579 0.730325 1.0000\n Cl Cl18 1.0 0.9991500000000001 0.579421 0.269675 1.0000\n Tl Tl3 1.0 0.399120342 0.38168714500000006 0.382908242 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5a9ea6e-ecfe-4a47-b930-a6233ef0ba0e", "mp_id": "mp-2230736", "action_prompt": "Insert a Ce atom in the line between atoms at indices 15 and 0, and the inserted atom must be 2.62 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4MgV4O10\n_chemical_formula_sum \"Rb4 Mg1 V4 O10\"\n_cell_length_a 5.80427581\n_cell_length_b 6.1005774\n_cell_length_c 9.68276942\n_cell_angle_alpha 107.24471817000001\n_cell_angle_beta 107.54993829\n_cell_angle_gamma 89.23265963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.60127679 0.09956649 0.22328209 1.0000\n Rb Rb2 1.0 0.38224009 0.9008643100000001 0.77961683 1.0000\n Rb Rb3 1.0 0.15091698 0.59439051 0.32497635 1.0000\n Rb Rb4 1.0 0.81407244 0.40360109 0.67189505 1.0000\n Mg Mg1 1.0 0.9956034999999999 0.49972019 0.99897891 1.0000\n V V1 1.0 0.99683548 0.002459060000000001 0.00644225 1.0000\n V V2 1.0 0.49600848999999997 0.50081859 0.00126587 1.0000\n V V3 1.0 0.20985548999999995 0.14827208 0.44849729999999993 1.0000\n V V4 1.0 0.76798484 0.8483609200000001 0.55310374 1.0000\n O O1 1.0 0.26198993 0.29030876 0.00762764 1.0000\n O O2 1.0 0.22450405 0.72998698 0.99337313 1.0000\n O O3 1.0 0.7653587899999997 0.26953795 0.00453762 1.0000\n O O4 1.0 0.7317248200000002 0.7128628700000001 0.9980353800000001 1.0000\n O O5 1.0 0.11091490999999999 0.09652488000000002 0.23894366 1.0000\n O O6 1.0 0.8726428199999999 0.89858573 0.75789522 1.0000\n O O7 1.0 0.7273378699999998 0.5735991500000001 0.42915709 1.0000\n O O8 1.0 0.29694351 0.42738401000000004 0.56321692 1.0000\n O O9 1.0 0.9704007599999999 0.014384100000000025 0.4922623 1.0000\n O O10 1.0 0.47916844 0.9887713199999999 0.50689165 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4MgV4O10Ce\n_chemical_formula_sum \"Rb4 Mg1 V4 O10 Ce1\"\n_cell_length_a 5.80427581\n_cell_length_b 6.1005774\n_cell_length_c 9.68276942\n_cell_angle_alpha 107.24471817000001\n_cell_angle_beta 107.54993829\n_cell_angle_gamma 89.23265963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.60127679 0.09956649 0.22328209 1.0000\n Rb Rb2 1.0 0.38224009 0.9008643100000001 0.77961683 1.0000\n Rb Rb3 1.0 0.15091698 0.59439051 0.32497635 1.0000\n Rb Rb4 1.0 0.81407244 0.40360109 0.67189505 1.0000\n Mg Mg1 1.0 0.9956034999999999 0.49972019 0.99897891 1.0000\n V V1 1.0 0.99683548 0.002459060000000001 0.00644225 1.0000\n V V2 1.0 0.49600848999999997 0.50081859 0.00126587 1.0000\n V V3 1.0 0.20985548999999995 0.14827208 0.44849729999999993 1.0000\n V V4 1.0 0.76798484 0.8483609200000001 0.55310374 1.0000\n O O1 1.0 0.26198993 0.29030876 0.00762764 1.0000\n O O2 1.0 0.22450405 0.72998698 0.99337313 1.0000\n O O3 1.0 0.7653587899999997 0.26953795 0.00453762 1.0000\n O O4 1.0 0.7317248200000002 0.7128628700000001 0.9980353800000001 1.0000\n O O5 1.0 0.11091490999999999 0.09652488000000002 0.23894366 1.0000\n O O6 1.0 0.8726428199999999 0.89858573 0.75789522 1.0000\n O O7 1.0 0.7273378699999998 0.5735991500000001 0.42915709 1.0000\n O O8 1.0 0.29694351 0.42738401000000004 0.56321692 1.0000\n O O9 1.0 0.9704007599999999 0.014384100000000025 0.4922623 1.0000\n O O10 1.0 0.47916844 0.9887713199999999 0.50689165 1.0000\n Ce Ce1 1.0 0.6148913866399999 0.15076201728 0.24551658999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d479b186-e6d1-4d97-9b3f-6e85ec43e582", "mp_id": "mp-752888", "action_prompt": "Insert a Po atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.51 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cu2Si2O8\n_chemical_formula_sum \"Li4 Cu2 Si2 O8\"\n_cell_length_a 5.27264671\n_cell_length_b 5.27264671\n_cell_length_c 6.30294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.70135550000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.310215 0.310215 0.4999999999999999 1.0000\n Li Li2 1.0 0.8160470000000001 0.18395299999999998 0.75 1.0000\n Li Li3 1.0 0.18395300000000006 0.8160469999999999 0.25 1.0000\n Li Li4 1.0 0.689785 0.689785 0.0 1.0000\n Cu Cu1 1.0 0.8173450000000001 0.18265499999999998 0.25 1.0000\n Cu Cu2 1.0 0.18265500000000004 0.8173449999999999 0.75 1.0000\n Si Si1 1.0 0.327922 0.327922 0.0 1.0000\n Si Si2 1.0 0.672078 0.6720779999999998 0.4999999999999999 1.0000\n O O1 1.0 0.197947 0.19539499999999999 0.214743 1.0000\n O O2 1.0 0.195395 0.19794699999999998 0.785257 1.0000\n O O3 1.0 0.638927 0.301422 0.00076 1.0000\n O O4 1.0 0.301422 0.638927 0.99924 1.0000\n O O5 1.0 0.36107300000000003 0.698578 0.50076 1.0000\n O O6 1.0 0.698578 0.361073 0.49924 1.0000\n O O7 1.0 0.8020530000000001 0.8046049999999998 0.714743 1.0000\n O O8 1.0 0.8046050000000001 0.8020529999999998 0.285257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cu2Si2O8Po\n_chemical_formula_sum \"Li4 Cu2 Si2 O8 Po1\"\n_cell_length_a 5.27264671\n_cell_length_b 5.27264671\n_cell_length_c 6.30294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.70135550000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.310215 0.310215 0.4999999999999999 1.0000\n Li Li2 1.0 0.8160470000000001 0.18395299999999998 0.75 1.0000\n Li Li3 1.0 0.18395300000000006 0.8160469999999999 0.25 1.0000\n Li Li4 1.0 0.689785 0.689785 0.0 1.0000\n Cu Cu1 1.0 0.8173450000000001 0.18265499999999998 0.25 1.0000\n Cu Cu2 1.0 0.18265500000000004 0.8173449999999999 0.75 1.0000\n Si Si1 1.0 0.327922 0.327922 0.0 1.0000\n Si Si2 1.0 0.672078 0.6720779999999998 0.4999999999999999 1.0000\n O O1 1.0 0.197947 0.19539499999999999 0.214743 1.0000\n O O2 1.0 0.195395 0.19794699999999998 0.785257 1.0000\n O O3 1.0 0.638927 0.301422 0.00076 1.0000\n O O4 1.0 0.301422 0.638927 0.99924 1.0000\n O O5 1.0 0.36107300000000003 0.698578 0.50076 1.0000\n O O6 1.0 0.698578 0.361073 0.49924 1.0000\n O O7 1.0 0.8020530000000001 0.8046049999999998 0.714743 1.0000\n O O8 1.0 0.8046050000000001 0.8020529999999998 0.285257 1.0000\n Po Po1 1.0 0.43764438300000014 0.7416608929999998 0.6197499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1901981d-4f16-4510-bd04-fe29c7c9f809", "mp_id": "mp-1103256", "action_prompt": "Insert a Ts atom in the line between atoms at indices 11 and 2, and the inserted atom must be 0.50 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Sb4Se4\n_chemical_formula_sum \"Fe4 Sb4 Se4\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Sb4Se4Ts\n_chemical_formula_sum \"Fe4 Sb4 Se4 Ts1\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n Ts Ts1 1.0 0.6068617590999998 0.5700913384999998 0.82158893396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c45d8e8a-8967-47b0-904c-f7635ad3a34f", "mp_id": "mp-1233440", "action_prompt": "Insert a Cs atom in the line between atoms at indices 31 and 27, and the inserted atom must be 1.42 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgGa4P6H6O18\n_chemical_formula_sum \"Mg1 Ga4 P6 H6 O18\"\n_cell_length_a 8.51019773\n_cell_length_b 8.51019737\n_cell_length_c 8.10157161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333333 0.666667 0.75 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.45031845 1.0000\n Ga Ga2 1.0 0.666667 0.333333 0.03709799 1.0000\n Ga Ga3 1.0 0.666667 0.333333 0.46290201 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.04968155 1.0000\n P P1 1.0 0.9130393999999998 0.28809635 0.75 1.0000\n P P2 1.0 0.64949594 0.98037919 0.25 1.0000\n P P3 1.0 0.33088226 0.35050406 0.25 1.0000\n P P4 1.0 0.7119036500000002 0.6249420500000001 0.75 1.0000\n P P5 1.0 0.37505795 0.0869606 0.75 1.0000\n P P6 1.0 0.01962081000000002 0.66911774 0.25 1.0000\n H H1 1.0 0.84944869 0.80835789 0.75 1.0000\n H H2 1.0 0.9526144600000002 0.79044092 0.25 1.0000\n H H3 1.0 0.83782646 0.04738554 0.25 1.0000\n H H4 1.0 0.19164211 0.0410908 0.75 1.0000\n H H5 1.0 0.9589092 0.15055131 0.75 1.0000\n H H6 1.0 0.20955908 0.16217354 0.25 1.0000\n O O1 1.0 0.08581285999999996 0.47202784000000003 0.75 1.0000\n O O2 1.0 0.61675353 0.14376049 0.25 1.0000\n O O3 1.0 0.52700696 0.38324647 0.25 1.0000\n O O4 1.0 0.52797216 0.61378502 0.75 1.0000\n O O5 1.0 0.14000327999999992 0.71223062 0.09548701 1.0000\n O O6 1.0 0.44682509 0.19505046 0.58611563 1.0000\n O O7 1.0 0.74822537 0.55317491 0.58611563 1.0000\n O O8 1.0 0.28776938 0.42777266 0.09548701 1.0000\n O O9 1.0 0.57222734 0.85999672 0.09548701 1.0000\n O O10 1.0 0.80494954 0.25177463 0.58611563 1.0000\n O O11 1.0 0.80494954 0.25177463 0.91388437 1.0000\n O O12 1.0 0.57222734 0.85999672 0.40451299 1.0000\n O O13 1.0 0.28776938 0.42777266 0.40451299 1.0000\n O O14 1.0 0.74822537 0.55317491 0.91388437 1.0000\n O O15 1.0 0.44682509 0.19505046 0.91388437 1.0000\n O O16 1.0 0.14000327999999992 0.71223062 0.40451299 1.0000\n O O17 1.0 0.85623951 0.47299304 0.25 1.0000\n O O18 1.0 0.38621498 0.91418714 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgGa4P6H6O18Cs\n_chemical_formula_sum \"Mg1 Ga4 P6 H6 O18 Cs1\"\n_cell_length_a 8.51019773\n_cell_length_b 8.51019737\n_cell_length_c 8.10157161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333333 0.666667 0.75 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.45031845 1.0000\n Ga Ga2 1.0 0.666667 0.333333 0.03709799 1.0000\n Ga Ga3 1.0 0.666667 0.333333 0.46290201 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.04968155 1.0000\n P P1 1.0 0.9130393999999998 0.28809635 0.75 1.0000\n P P2 1.0 0.64949594 0.98037919 0.25 1.0000\n P P3 1.0 0.33088226 0.35050406 0.25 1.0000\n P P4 1.0 0.7119036500000002 0.6249420500000001 0.75 1.0000\n P P5 1.0 0.37505795 0.0869606 0.75 1.0000\n P P6 1.0 0.01962081000000002 0.66911774 0.25 1.0000\n H H1 1.0 0.84944869 0.80835789 0.75 1.0000\n H H2 1.0 0.9526144600000002 0.79044092 0.25 1.0000\n H H3 1.0 0.83782646 0.04738554 0.25 1.0000\n H H4 1.0 0.19164211 0.0410908 0.75 1.0000\n H H5 1.0 0.9589092 0.15055131 0.75 1.0000\n H H6 1.0 0.20955908 0.16217354 0.25 1.0000\n O O1 1.0 0.08581285999999996 0.47202784000000003 0.75 1.0000\n O O2 1.0 0.61675353 0.14376049 0.25 1.0000\n O O3 1.0 0.52700696 0.38324647 0.25 1.0000\n O O4 1.0 0.52797216 0.61378502 0.75 1.0000\n O O5 1.0 0.14000327999999992 0.71223062 0.09548701 1.0000\n O O6 1.0 0.44682509 0.19505046 0.58611563 1.0000\n O O7 1.0 0.74822537 0.55317491 0.58611563 1.0000\n O O8 1.0 0.28776938 0.42777266 0.09548701 1.0000\n O O9 1.0 0.57222734 0.85999672 0.09548701 1.0000\n O O10 1.0 0.80494954 0.25177463 0.58611563 1.0000\n O O11 1.0 0.80494954 0.25177463 0.91388437 1.0000\n O O12 1.0 0.57222734 0.85999672 0.40451299 1.0000\n O O13 1.0 0.28776938 0.42777266 0.40451299 1.0000\n O O14 1.0 0.74822537 0.55317491 0.91388437 1.0000\n O O15 1.0 0.44682509 0.19505046 0.91388437 1.0000\n O O16 1.0 0.14000327999999992 0.71223062 0.40451299 1.0000\n O O17 1.0 0.85623951 0.47299304 0.25 1.0000\n O O18 1.0 0.38621498 0.91418714 0.75 1.0000\n Cs Cs1 1.0 0.62552919055 0.22335582083 0.91388437 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59e83af8-60a0-4fc7-a373-b6fad892655a", "mp_id": "mp-775903", "action_prompt": "Insert a Se atom in the line between atoms at indices 6 and 17, and the inserted atom must be 3.00 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4P8O28\n_chemical_formula_sum \"Li8 Mn4 P8 O28\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4P8O28Se\n_chemical_formula_sum \"Li8 Mn4 P8 O28 Se1\"\n_cell_length_a 7.11528203\n_cell_length_b 8.66272234\n_cell_length_c 10.21943547\n_cell_angle_alpha 92.88116626\n_cell_angle_beta 108.95972731999998\n_cell_angle_gamma 95.0002604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6264930000000002 0.851166 0.292622 1.0000\n Li Li2 1.0 0.6264300000000004 0.851205 0.792591 1.0000\n Li Li3 1.0 0.3371710000000001 0.676917 0.007916 1.0000\n Li Li4 1.0 0.33719 0.676851 0.507871 1.0000\n Li Li5 1.0 0.9271210000000003 0.399665 0.028000000000000004 1.0000\n Li Li6 1.0 0.9270529999999999 0.399538 0.528036 1.0000\n Li Li7 1.0 0.37552500000000005 0.155543 0.20979800000000004 1.0000\n Li Li8 1.0 0.37552100000000016 0.15544300000000003 0.7097680000000002 1.0000\n Mn Mn1 1.0 0.5071960000000001 0.49472400000000005 0.754462 1.0000\n Mn Mn2 1.0 0.005110000000000014 0.004678999999999998 0.500341 1.0000\n Mn Mn3 1.0 0.507476 0.49456999999999995 0.2545870000000001 1.0000\n Mn Mn4 1.0 0.0048740000000000025 0.004874 0.0007220000000000001 1.0000\n P P1 1.0 0.183667 0.79798 0.273787 1.0000\n P P2 1.0 0.183667 0.797975 0.773889 1.0000\n P P3 1.0 0.7706230000000003 0.690681 0.06320600000000001 1.0000\n P P4 1.0 0.7706380000000002 0.690641 0.563284 1.0000\n P P5 1.0 0.22674000000000008 0.317729 0.4351610000000001 1.0000\n P P6 1.0 0.22670300000000013 0.317714 0.935171 1.0000\n P P7 1.0 0.8162270000000004 0.20419099999999996 0.231626 1.0000\n P P8 1.0 0.8162220000000003 0.20419700000000002 0.7316260000000002 1.0000\n O O1 1.0 0.210937 0.945444 0.20261100000000007 1.0000\n O O2 1.0 0.210982 0.9453219999999999 0.7025190000000001 1.0000\n O O3 1.0 0.763887 0.841063 0.491551 1.0000\n O O4 1.0 0.763727 0.841104 0.991579 1.0000\n O O5 1.0 0.139749 0.820062 0.409692 1.0000\n O O6 1.0 0.1397680000000001 0.8202619999999999 0.9097620000000001 1.0000\n O O7 1.0 0.629199 0.686428 0.150665 1.0000\n O O8 1.0 0.629024 0.686471 0.650573 1.0000\n O O9 1.0 0.36400800000000005 0.702947 0.29852300000000004 1.0000\n O O10 1.0 0.36394 0.702879 0.798643 1.0000\n O O11 1.0 0.997318 0.680759 0.16583 1.0000\n O O12 1.0 0.9972370000000004 0.680759 0.6659440000000002 1.0000\n O O13 1.0 0.7312560000000001 0.544091 0.46385700000000013 1.0000\n O O14 1.0 0.7311810000000003 0.544109 0.963815 1.0000\n O O15 1.0 0.269606 0.462418 0.038611000000000006 1.0000\n O O16 1.0 0.269476 0.462399 0.5386 1.0000\n O O17 1.0 0.984897 0.32126 0.356281 1.0000\n O O18 1.0 0.9849310000000004 0.321312 0.8562620000000001 1.0000\n O O19 1.0 0.628784 0.28641599999999995 0.210838 1.0000\n O O20 1.0 0.628787 0.286507 0.710739 1.0000\n O O21 1.0 0.328811 0.327114 0.32591 1.0000\n O O22 1.0 0.32884100000000016 0.326961 0.825919 1.0000\n O O23 1.0 0.8920950000000003 0.201384 0.107867 1.0000\n O O24 1.0 0.8921250000000003 0.201267 0.607881 1.0000\n O O25 1.0 0.24745900000000007 0.167056 0.007183 1.0000\n O O26 1.0 0.24755100000000008 0.167032 0.507144 1.0000\n O O27 1.0 0.7990980000000001 0.04665 0.291685 1.0000\n O O28 1.0 0.7990160000000003 0.046742 0.79176 1.0000\n Se Se1 1.0 0.31897264000000003 0.21716797999999998 0.48543974 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d39f1dbf-b80c-46b3-8f80-64eb6d7c7051", "mp_id": "mp-1233765", "action_prompt": "Insert a Ga atom in the line between atoms at indices 12 and 4, and the inserted atom must be 0.65 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgH20Br4N4O4\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgH20Br4N4O4Ga\n_chemical_formula_sum \"Mg1 H20 Br4 N4 O4 Ga1\"\n_cell_length_a 7.12466648\n_cell_length_b 7.57468202\n_cell_length_c 8.57176225\n_cell_angle_alpha 85.52201156000001\n_cell_angle_beta 115.92176755\n_cell_angle_gamma 97.77234133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5595982100000003 0.05996412999999996 0.5321008600000003 1.0000\n H H1 1.0 0.21775784 0.12928219 0.55108057 1.0000\n H H2 1.0 0.67838949 0.39941237 0.06004414 1.0000\n H H3 1.0 0.72458381 0.8470368299999999 0.4022286 1.0000\n H H4 1.0 0.3164035100000003 0.6078032499999997 0.9489208300000004 1.0000\n H H5 1.0 0.17618319999999996 0.9255722799999997 0.46578722 1.0000\n H H6 1.0 0.6683213500000004 0.62159583 0.9901031400000003 1.0000\n H H7 1.0 0.90837896 0.0005786299999999998 0.52282438 1.0000\n H H8 1.0 0.32874116000000003 0.3837066 0.01739704000000001 1.0000\n H H9 1.0 0.29169005 0.9505745 0.6792362300000003 1.0000\n H H10 1.0 0.6370073500000001 0.5565975899999996 0.17943077000000002 1.0000\n H H11 1.0 0.74722149 0.05230428999999998 0.32226336 1.0000\n H H12 1.0 0.34806788999999994 0.45198535999999984 0.82095996 1.0000\n H H13 1.0 0.27699623 0.8909436099999997 0.012681120000000004 1.0000\n H H14 1.0 0.6768725199999999 0.52721431 0.44615486000000015 1.0000\n H H15 1.0 0.74434432 0.11157751999999996 0.007389130000000002 1.0000\n H H16 1.0 0.2606968800000002 0.48021953 0.5413669300000004 1.0000\n H H17 1.0 0.07002266000000004 0.79769734 0.8793012 1.0000\n H H18 1.0 0.46204818 0.6067643799999997 0.33031816 1.0000\n H H19 1.0 0.93968993 0.22412944999999992 0.13681665 1.0000\n H H20 1.0 0.4761385200000002 0.40147713999999984 0.65515667 1.0000\n Br Br1 1.0 0.13518760000000007 0.63298565 0.30068693 1.0000\n Br Br2 1.0 0.72861606 0.85103231 0.82321601 1.0000\n Br Br3 1.0 0.7936286300000003 0.34640058 0.6806100300000002 1.0000\n Br Br4 1.0 0.30152061 0.15521011 0.19434747 1.0000\n N N1 1.0 0.38288070000000024 0.4879834499999998 0.9529637700000003 1.0000\n N N2 1.0 0.7561339699999999 0.9807335399999997 0.43181391 1.0000\n N N3 1.0 0.6093318400000003 0.51841967 0.05172980000000002 1.0000\n N N4 1.0 0.2770168499999999 0.01016007 0.56335407 1.0000\n O O1 1.0 0.2235056700000002 0.8089351199999997 0.9147899100000003 1.0000\n O O2 1.0 0.6096592900000003 0.60820079 0.34513727 1.0000\n O O3 1.0 0.7865329700000001 0.20029528999999996 0.09844048 1.0000\n O O4 1.0 0.3318322800000001 0.4009843 0.6452545200000002 1.0000\n Ga Ga1 1.0 0.3364787269200001 0.5090147077399999 0.8677936384200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ebb507eb-cf7a-4de4-a55b-ee75227b4c4f", "mp_id": "mp-530953", "action_prompt": "Insert a Re atom in the line between atoms at indices 63 and 30, and the inserted atom must be 3.73 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho16Ti8O40\n_chemical_formula_sum \"Ho16 Ti8 O40\"\n_cell_length_a 7.41089067\n_cell_length_b 7.410890670000001\n_cell_length_c 17.77621955\n_cell_angle_alpha 89.47158481\n_cell_angle_beta 89.47158481\n_cell_angle_gamma 58.75277637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.341978 0.341978 0.178596 1.0000\n Ho Ho2 1.0 0.515726 0.515726 0.997763 1.0000\n Ho Ho3 1.0 0.8263040000000004 0.337169 0.166637 1.0000\n Ho Ho4 1.0 0.981925 0.9819250000000004 0.9910719999999998 1.0000\n Ho Ho5 1.0 0.18207100000000018 0.182071 0.3401929999999999 1.0000\n Ho Ho6 1.0 0.33716899999999994 0.8263040000000003 0.166637 1.0000\n Ho Ho7 1.0 0.502173 0.020727000000000006 0.504301 1.0000\n Ho Ho8 1.0 0.6851310000000004 0.685131 0.325891 1.0000\n Ho Ho9 1.0 0.8261700000000003 0.82617 0.150666 1.0000\n Ho Ho10 1.0 0.02072700000000001 0.502173 0.504301 1.0000\n Ho Ho11 1.0 0.18948199999999996 0.6820160000000002 0.821926 1.0000\n Ho Ho12 1.0 0.017349 0.017349 0.514968 1.0000\n Ho Ho13 1.0 0.346763 0.34676300000000004 0.672633 1.0000\n Ho Ho14 1.0 0.682016 0.189482 0.821926 1.0000\n Ho Ho15 1.0 0.497751 0.4977510000000001 0.510178 1.0000\n Ho Ho16 1.0 0.172314 0.17231400000000002 0.8456579999999998 1.0000\n Ti Ti1 1.0 0.024573999999999954 0.49964900000000007 0.9993100000000001 1.0000\n Ti Ti2 1.0 0.49964900000000007 0.024573999999999995 0.9993100000000001 1.0000\n Ti Ti3 1.0 0.8367800000000001 0.83678 0.672734 1.0000\n Ti Ti4 1.0 0.6728280000000001 0.16832000000000003 0.3351459999999999 1.0000\n Ti Ti5 1.0 0.16832000000000008 0.6728280000000001 0.3351459999999999 1.0000\n Ti Ti6 1.0 0.348184 0.8400550000000001 0.663582 1.0000\n Ti Ti7 1.0 0.840055 0.348184 0.663582 1.0000\n Ti Ti8 1.0 0.6663670000000002 0.6663670000000002 0.83729 1.0000\n O O1 1.0 0.807333 0.807333 0.022847 1.0000\n O O2 1.0 0.698586 0.134238 0.209587 1.0000\n O O3 1.0 0.13423799999999994 0.6985860000000002 0.209587 1.0000\n O O4 1.0 0.850013 0.294784 0.042399 1.0000\n O O5 1.0 0.36312 0.36312000000000005 0.310012 1.0000\n O O6 1.0 0.37623300000000004 0.817702 0.5472059999999997 1.0000\n O O7 1.0 0.33433 0.787945 0.317148 1.0000\n O O8 1.0 0.4938180000000002 0.493818 0.12195 1.0000\n O O9 1.0 0.16139 0.16139 0.215027 1.0000\n O O10 1.0 0.294784 0.850013 0.042399 1.0000\n O O11 1.0 0.8177020000000003 0.376233 0.5472059999999997 1.0000\n O O12 1.0 0.4808990000000001 0.05303 0.10282899999999999 1.0000\n O O13 1.0 0.5195350000000001 0.986629 0.380582 1.0000\n O O14 1.0 0.787945 0.33433 0.317148 1.0000\n O O15 1.0 0.6786090000000004 0.678609 0.20477699999999993 1.0000\n O O16 1.0 0.08555099999999999 0.085551 0.638876 1.0000\n O O17 1.0 0.964038 0.511394 0.6541369999999997 1.0000\n O O18 1.0 0.8763099999999999 0.508332 0.906141 1.0000\n O O19 1.0 0.1680860000000001 0.168086 0.46342099999999997 1.0000\n O O20 1.0 0.8869389999999998 0.8869390000000004 0.326103 1.0000\n O O21 1.0 0.844491 0.844491 0.559306 1.0000\n O O22 1.0 0.05302999999999996 0.4808990000000001 0.10282899999999999 1.0000\n O O23 1.0 0.9866289999999999 0.519535 0.380582 1.0000\n O O24 1.0 0.5083319999999999 0.8763100000000003 0.906141 1.0000\n O O25 1.0 0.13125900000000004 0.724936 0.693391 1.0000\n O O26 1.0 0.32804800000000034 0.328048 0.794691 1.0000\n O O27 1.0 0.5113940000000003 0.964038 0.6541369999999997 1.0000\n O O28 1.0 0.19112199999999982 0.6871080000000003 0.4435879999999999 1.0000\n O O29 1.0 0.34121 0.34121 0.550825 1.0000\n O O30 1.0 0.607252 0.181477 0.956661 1.0000\n O O31 1.0 0.7992120000000005 0.7992120000000003 0.782623 1.0000\n O O32 1.0 0.5248500000000003 0.5248500000000001 0.654546 1.0000\n O O33 1.0 0.518922 0.518922 0.862881 1.0000\n O O34 1.0 0.687108 0.191122 0.4435879999999999 1.0000\n O O35 1.0 0.724936 0.13125900000000001 0.693391 1.0000\n O O36 1.0 0.8549840000000003 0.356482 0.772166 1.0000\n O O37 1.0 0.1814770000000001 0.6072520000000001 0.956661 1.0000\n O O38 1.0 0.0028230000000000017 0.002823 0.871773 1.0000\n O O39 1.0 0.21872400000000003 0.218724 0.9658419999999999 1.0000\n O O40 1.0 0.356482 0.854984 0.772166 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho16Ti8O40Re\n_chemical_formula_sum \"Ho16 Ti8 O40 Re1\"\n_cell_length_a 7.41089067\n_cell_length_b 7.410890670000001\n_cell_length_c 17.77621955\n_cell_angle_alpha 89.47158481\n_cell_angle_beta 89.47158481\n_cell_angle_gamma 58.75277637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.341978 0.341978 0.178596 1.0000\n Ho Ho2 1.0 0.515726 0.515726 0.997763 1.0000\n Ho Ho3 1.0 0.8263040000000004 0.337169 0.166637 1.0000\n Ho Ho4 1.0 0.981925 0.9819250000000004 0.9910719999999998 1.0000\n Ho Ho5 1.0 0.18207100000000018 0.182071 0.3401929999999999 1.0000\n Ho Ho6 1.0 0.33716899999999994 0.8263040000000003 0.166637 1.0000\n Ho Ho7 1.0 0.502173 0.020727000000000006 0.504301 1.0000\n Ho Ho8 1.0 0.6851310000000004 0.685131 0.325891 1.0000\n Ho Ho9 1.0 0.8261700000000003 0.82617 0.150666 1.0000\n Ho Ho10 1.0 0.02072700000000001 0.502173 0.504301 1.0000\n Ho Ho11 1.0 0.18948199999999996 0.6820160000000002 0.821926 1.0000\n Ho Ho12 1.0 0.017349 0.017349 0.514968 1.0000\n Ho Ho13 1.0 0.346763 0.34676300000000004 0.672633 1.0000\n Ho Ho14 1.0 0.682016 0.189482 0.821926 1.0000\n Ho Ho15 1.0 0.497751 0.4977510000000001 0.510178 1.0000\n Ho Ho16 1.0 0.172314 0.17231400000000002 0.8456579999999998 1.0000\n Ti Ti1 1.0 0.024573999999999954 0.49964900000000007 0.9993100000000001 1.0000\n Ti Ti2 1.0 0.49964900000000007 0.024573999999999995 0.9993100000000001 1.0000\n Ti Ti3 1.0 0.8367800000000001 0.83678 0.672734 1.0000\n Ti Ti4 1.0 0.6728280000000001 0.16832000000000003 0.3351459999999999 1.0000\n Ti Ti5 1.0 0.16832000000000008 0.6728280000000001 0.3351459999999999 1.0000\n Ti Ti6 1.0 0.348184 0.8400550000000001 0.663582 1.0000\n Ti Ti7 1.0 0.840055 0.348184 0.663582 1.0000\n Ti Ti8 1.0 0.6663670000000002 0.6663670000000002 0.83729 1.0000\n O O1 1.0 0.807333 0.807333 0.022847 1.0000\n O O2 1.0 0.698586 0.134238 0.209587 1.0000\n O O3 1.0 0.13423799999999994 0.6985860000000002 0.209587 1.0000\n O O4 1.0 0.850013 0.294784 0.042399 1.0000\n O O5 1.0 0.36312 0.36312000000000005 0.310012 1.0000\n O O6 1.0 0.37623300000000004 0.817702 0.5472059999999997 1.0000\n O O7 1.0 0.33433 0.787945 0.317148 1.0000\n O O8 1.0 0.4938180000000002 0.493818 0.12195 1.0000\n O O9 1.0 0.16139 0.16139 0.215027 1.0000\n O O10 1.0 0.294784 0.850013 0.042399 1.0000\n O O11 1.0 0.8177020000000003 0.376233 0.5472059999999997 1.0000\n O O12 1.0 0.4808990000000001 0.05303 0.10282899999999999 1.0000\n O O13 1.0 0.5195350000000001 0.986629 0.380582 1.0000\n O O14 1.0 0.787945 0.33433 0.317148 1.0000\n O O15 1.0 0.6786090000000004 0.678609 0.20477699999999993 1.0000\n O O16 1.0 0.08555099999999999 0.085551 0.638876 1.0000\n O O17 1.0 0.964038 0.511394 0.6541369999999997 1.0000\n O O18 1.0 0.8763099999999999 0.508332 0.906141 1.0000\n O O19 1.0 0.1680860000000001 0.168086 0.46342099999999997 1.0000\n O O20 1.0 0.8869389999999998 0.8869390000000004 0.326103 1.0000\n O O21 1.0 0.844491 0.844491 0.559306 1.0000\n O O22 1.0 0.05302999999999996 0.4808990000000001 0.10282899999999999 1.0000\n O O23 1.0 0.9866289999999999 0.519535 0.380582 1.0000\n O O24 1.0 0.5083319999999999 0.8763100000000003 0.906141 1.0000\n O O25 1.0 0.13125900000000004 0.724936 0.693391 1.0000\n O O26 1.0 0.32804800000000034 0.328048 0.794691 1.0000\n O O27 1.0 0.5113940000000003 0.964038 0.6541369999999997 1.0000\n O O28 1.0 0.19112199999999982 0.6871080000000003 0.4435879999999999 1.0000\n O O29 1.0 0.34121 0.34121 0.550825 1.0000\n O O30 1.0 0.607252 0.181477 0.956661 1.0000\n O O31 1.0 0.7992120000000005 0.7992120000000003 0.782623 1.0000\n O O32 1.0 0.5248500000000003 0.5248500000000001 0.654546 1.0000\n O O33 1.0 0.518922 0.518922 0.862881 1.0000\n O O34 1.0 0.687108 0.191122 0.4435879999999999 1.0000\n O O35 1.0 0.724936 0.13125900000000001 0.693391 1.0000\n O O36 1.0 0.8549840000000003 0.356482 0.772166 1.0000\n O O37 1.0 0.1814770000000001 0.6072520000000001 0.956661 1.0000\n O O38 1.0 0.0028230000000000017 0.002823 0.871773 1.0000\n O O39 1.0 0.21872400000000003 0.218724 0.9658419999999999 1.0000\n O O40 1.0 0.356482 0.854984 0.772166 1.0000\n Re Re1 1.0 0.34629208000000006 0.82414606 0.56285772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c8de8f4-57b5-416a-a75c-fa0cff4207fb", "mp_id": "mp-1233593", "action_prompt": "Insert a Si atom in the line between atoms at indices 14 and 3, and the inserted atom must be 0.76 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16Si\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16 Si1\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n Si Si1 1.0 0.39945026535999995 0.36867501699999994 0.7694767846399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b44bf988-6382-4099-bc6e-23c0dfc978af", "mp_id": "mp-1209821", "action_prompt": "Insert a Sm atom in the line between atoms at indices 5 and 3, and the inserted atom must be 2.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np4Ge4O8\n_chemical_formula_sum \"Np4 Ge4 O8\"\n_cell_length_a 7.38406569\n_cell_length_b 7.38406569\n_cell_length_c 7.38406569\n_cell_angle_alpha 125.96226568\n_cell_angle_beta 125.96226568\n_cell_angle_gamma 79.95016797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.875 0.625 0.25 1.0000\n Np Np2 1.0 0.375 0.625 0.75 1.0000\n Np Np3 1.0 0.375 0.625 0.25 1.0000\n Np Np4 1.0 0.375 0.12500000000000003 0.75 1.0000\n Ge Ge1 1.0 0.375 0.125 0.25 1.0000\n Ge Ge2 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ge Ge3 1.0 0.875 0.125 0.25 1.0000\n Ge Ge4 1.0 0.875 0.625 0.75 1.0000\n O O1 1.0 0.172869 0.442646 0.269778 1.0000\n O O2 1.0 0.17286900000000002 0.9030910000000001 0.7302219999999998 1.0000\n O O3 1.0 0.19264599999999998 0.42286899999999994 0.769778 1.0000\n O O4 1.0 0.577131 0.807354 0.23022199999999998 1.0000\n O O5 1.0 0.6530910000000001 0.422869 0.23022199999999998 1.0000\n O O6 1.0 0.5771310000000003 0.346909 0.769778 1.0000\n O O7 1.0 0.5573539999999999 0.8271309999999998 0.7302219999999998 1.0000\n O O8 1.0 0.09690900000000006 0.827131 0.269778 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np4Ge4O8Sm\n_chemical_formula_sum \"Np4 Ge4 O8 Sm1\"\n_cell_length_a 7.38406569\n_cell_length_b 7.38406569\n_cell_length_c 7.38406569\n_cell_angle_alpha 125.96226568\n_cell_angle_beta 125.96226568\n_cell_angle_gamma 79.95016797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.875 0.625 0.25 1.0000\n Np Np2 1.0 0.375 0.625 0.75 1.0000\n Np Np3 1.0 0.375 0.625 0.25 1.0000\n Np Np4 1.0 0.375 0.12500000000000003 0.75 1.0000\n Ge Ge1 1.0 0.375 0.125 0.25 1.0000\n Ge Ge2 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ge Ge3 1.0 0.875 0.125 0.25 1.0000\n Ge Ge4 1.0 0.875 0.625 0.75 1.0000\n O O1 1.0 0.172869 0.442646 0.269778 1.0000\n O O2 1.0 0.17286900000000002 0.9030910000000001 0.7302219999999998 1.0000\n O O3 1.0 0.19264599999999998 0.42286899999999994 0.769778 1.0000\n O O4 1.0 0.577131 0.807354 0.23022199999999998 1.0000\n O O5 1.0 0.6530910000000001 0.422869 0.23022199999999998 1.0000\n O O6 1.0 0.5771310000000003 0.346909 0.769778 1.0000\n O O7 1.0 0.5573539999999999 0.8271309999999998 0.7302219999999998 1.0000\n O O8 1.0 0.09690900000000006 0.827131 0.269778 1.0000\n Sm Sm1 1.0 0.5065000000000001 0.12500000000000003 0.75 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9f7d5c1-ed67-4fb8-9ae9-79e4acbb805b", "mp_id": "mp-1200885", "action_prompt": "Insert a Os atom in the line between atoms at indices 30 and 42, and the inserted atom must be 5.56 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16C28\n_chemical_formula_sum \"Y16 C28\"\n_cell_length_a 3.705523\n_cell_length_b 12.60303057\n_cell_length_c 13.70947855\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.72964334\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.3061625599999998 0.51507482 0.60767002 1.0000\n Y Y2 1.0 0.80616256 0.9849251799999998 0.10767002 1.0000\n Y Y3 1.0 0.6938374399999997 0.48492518 0.39232998 1.0000\n Y Y4 1.0 0.19383744 0.01507482 0.89232998 1.0000\n Y Y5 1.0 0.75745728 0.53918045 0.88145212 1.0000\n Y Y6 1.0 0.25745727999999996 0.9608195499999999 0.38145212000000006 1.0000\n Y Y7 1.0 0.24254272000000002 0.46081955 0.11854788 1.0000\n Y Y8 1.0 0.74254272 0.03918045 0.61854788 1.0000\n Y Y9 1.0 0.8421276999999999 0.30435567 0.71060442 1.0000\n Y Y10 1.0 0.3421276999999998 0.19564433 0.21060442 1.0000\n Y Y11 1.0 0.1578722999999999 0.69564433 0.28939558 1.0000\n Y Y12 1.0 0.6578722999999996 0.8043556699999999 0.78939558 1.0000\n Y Y13 1.0 0.22831320999999993 0.26277757 0.49263838000000004 1.0000\n Y Y14 1.0 0.72831321 0.23722243 0.99263838 1.0000\n Y Y15 1.0 0.7716867899999996 0.7372224299999999 0.50736162 1.0000\n Y Y16 1.0 0.27168679 0.76277757 0.00736162 1.0000\n C C1 1.0 0.6571220699999997 0.14075985 0.82482584 1.0000\n C C2 1.0 0.15712206999999992 0.35924015 0.32482584 1.0000\n C C3 1.0 0.34287792999999983 0.85924015 0.17517416 1.0000\n C C4 1.0 0.8428779299999993 0.64075985 0.67517416 1.0000\n C C5 1.0 0.19760756 0.3897740699999999 0.95193939 1.0000\n C C6 1.0 0.6976075599999997 0.11022593 0.45193939 1.0000\n C C7 1.0 0.8023924399999998 0.61022593 0.04806061 1.0000\n C C8 1.0 0.30239244 0.88977407 0.54806061 1.0000\n C C9 1.0 0.36011345999999983 0.41670824000000006 0.77134404 1.0000\n C C10 1.0 0.8601134599999997 0.08329276 0.27134404 1.0000\n C C11 1.0 0.6398865399999999 0.58329276 0.22865596 1.0000\n C C12 1.0 0.13988654 0.91670724 0.72865596 1.0000\n C C13 1.0 0.2763776399999998 0.17102910999999998 0.65248649 1.0000\n C C14 1.0 0.77637764 0.32897089 0.15248649 1.0000\n C C15 1.0 0.7236223599999999 0.82897089 0.34751351 1.0000\n C C16 1.0 0.2236223599999999 0.6710291099999999 0.84751351 1.0000\n C C17 1.0 0.27491823 0.39573376 0.86054507 1.0000\n C C18 1.0 0.7749192299999996 0.10426624 0.36054507 1.0000\n C C19 1.0 0.7250807699999998 0.60426624 0.13945493 1.0000\n C C20 1.0 0.22508076999999999 0.89573376 0.63945493 1.0000\n C C21 1.0 0.43922842999999984 0.15157887 0.74343234 1.0000\n C C22 1.0 0.9392284299999999 0.34842113 0.24343234 1.0000\n C C23 1.0 0.5607715699999997 0.84842113 0.25656766 1.0000\n C C24 1.0 0.06077156999999993 0.65157887 0.75656766 1.0000\n C C25 1.0 0.24132177 0.61672427 0.44988316 1.0000\n C C26 1.0 0.7413217699999997 0.88327573 0.94988316 1.0000\n C C27 1.0 0.75867823 0.3832757299999999 0.55011684 1.0000\n C C28 1.0 0.25867822999999995 0.11672427000000002 0.05011684 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16C28Os\n_chemical_formula_sum \"Y16 C28 Os1\"\n_cell_length_a 3.705523\n_cell_length_b 12.60303057\n_cell_length_c 13.70947855\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.72964334\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.3061625599999998 0.51507482 0.60767002 1.0000\n Y Y2 1.0 0.80616256 0.9849251799999998 0.10767002 1.0000\n Y Y3 1.0 0.6938374399999997 0.48492518 0.39232998 1.0000\n Y Y4 1.0 0.19383744 0.01507482 0.89232998 1.0000\n Y Y5 1.0 0.75745728 0.53918045 0.88145212 1.0000\n Y Y6 1.0 0.25745727999999996 0.9608195499999999 0.38145212000000006 1.0000\n Y Y7 1.0 0.24254272000000002 0.46081955 0.11854788 1.0000\n Y Y8 1.0 0.74254272 0.03918045 0.61854788 1.0000\n Y Y9 1.0 0.8421276999999999 0.30435567 0.71060442 1.0000\n Y Y10 1.0 0.3421276999999998 0.19564433 0.21060442 1.0000\n Y Y11 1.0 0.1578722999999999 0.69564433 0.28939558 1.0000\n Y Y12 1.0 0.6578722999999996 0.8043556699999999 0.78939558 1.0000\n Y Y13 1.0 0.22831320999999993 0.26277757 0.49263838000000004 1.0000\n Y Y14 1.0 0.72831321 0.23722243 0.99263838 1.0000\n Y Y15 1.0 0.7716867899999996 0.7372224299999999 0.50736162 1.0000\n Y Y16 1.0 0.27168679 0.76277757 0.00736162 1.0000\n C C1 1.0 0.6571220699999997 0.14075985 0.82482584 1.0000\n C C2 1.0 0.15712206999999992 0.35924015 0.32482584 1.0000\n C C3 1.0 0.34287792999999983 0.85924015 0.17517416 1.0000\n C C4 1.0 0.8428779299999993 0.64075985 0.67517416 1.0000\n C C5 1.0 0.19760756 0.3897740699999999 0.95193939 1.0000\n C C6 1.0 0.6976075599999997 0.11022593 0.45193939 1.0000\n C C7 1.0 0.8023924399999998 0.61022593 0.04806061 1.0000\n C C8 1.0 0.30239244 0.88977407 0.54806061 1.0000\n C C9 1.0 0.36011345999999983 0.41670824000000006 0.77134404 1.0000\n C C10 1.0 0.8601134599999997 0.08329276 0.27134404 1.0000\n C C11 1.0 0.6398865399999999 0.58329276 0.22865596 1.0000\n C C12 1.0 0.13988654 0.91670724 0.72865596 1.0000\n C C13 1.0 0.2763776399999998 0.17102910999999998 0.65248649 1.0000\n C C14 1.0 0.77637764 0.32897089 0.15248649 1.0000\n C C15 1.0 0.7236223599999999 0.82897089 0.34751351 1.0000\n C C16 1.0 0.2236223599999999 0.6710291099999999 0.84751351 1.0000\n C C17 1.0 0.27491823 0.39573376 0.86054507 1.0000\n C C18 1.0 0.7749192299999996 0.10426624 0.36054507 1.0000\n C C19 1.0 0.7250807699999998 0.60426624 0.13945493 1.0000\n C C20 1.0 0.22508076999999999 0.89573376 0.63945493 1.0000\n C C21 1.0 0.43922842999999984 0.15157887 0.74343234 1.0000\n C C22 1.0 0.9392284299999999 0.34842113 0.24343234 1.0000\n C C23 1.0 0.5607715699999997 0.84842113 0.25656766 1.0000\n C C24 1.0 0.06077156999999993 0.65157887 0.75656766 1.0000\n C C25 1.0 0.24132177 0.61672427 0.44988316 1.0000\n C C26 1.0 0.7413217699999997 0.88327573 0.94988316 1.0000\n C C27 1.0 0.75867823 0.3832757299999999 0.55011684 1.0000\n C C28 1.0 0.25867822999999995 0.11672427000000002 0.05011684 1.0000\n Os Os1 1.0 0.7547519725599999 0.43319358791999996 0.52742526704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "005d16a5-85f5-432f-8644-a11b7addac85", "mp_id": "mp-1213955", "action_prompt": "Insert a As atom in the line between atoms at indices 12 and 15, and the inserted atom must be 5.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4N4O20\n_chemical_formula_sum \"Cd4 N4 O20\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4N4O20As\n_chemical_formula_sum \"Cd4 N4 O20 As1\"\n_cell_length_a 3.794464\n_cell_length_b 7.601727\n_cell_length_c 14.405706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.29525 0.5 0.7499999999999997 1.0000\n Cd Cd2 1.0 0.70475 0.5 0.25 1.0000\n Cd Cd3 1.0 0.70475 0.0 0.25 1.0000\n Cd Cd4 1.0 0.29525 0.0 0.7499999999999997 1.0000\n N N1 1.0 0.26784199999999986 0.7500000000000003 0.5743039999999999 1.0000\n N N2 1.0 0.732158 0.25 0.425696 1.0000\n N N3 1.0 0.732158 0.7500000000000003 0.074304 1.0000\n N N4 1.0 0.26784199999999986 0.25 0.925696 1.0000\n O O1 1.0 0.8024979999999997 0.838518 0.814815 1.0000\n O O2 1.0 0.19750199999999993 0.16148200000000007 0.185185 1.0000\n O O3 1.0 0.19750199999999993 0.33851800000000004 0.185185 1.0000\n O O4 1.0 0.19750199999999993 0.6614820000000003 0.31481499999999984 1.0000\n O O5 1.0 0.8024979999999997 0.6614820000000003 0.814815 1.0000\n O O6 1.0 0.8024979999999997 0.33851800000000004 0.685185 1.0000\n O O7 1.0 0.8024979999999997 0.16148200000000007 0.685185 1.0000\n O O8 1.0 0.19750199999999993 0.838518 0.31481499999999984 1.0000\n O O9 1.0 0.351807 0.7500000000000003 0.6679729999999997 1.0000\n O O10 1.0 0.6481929999999999 0.25 0.33202699999999996 1.0000\n O O11 1.0 0.6481929999999999 0.7500000000000003 0.167973 1.0000\n O O12 1.0 0.351807 0.25 0.8320269999999996 1.0000\n O O13 1.0 0.237229 0.8954130000000003 0.538245 1.0000\n O O14 1.0 0.762771 0.10458700000000004 0.46175499999999986 1.0000\n O O15 1.0 0.762771 0.3954130000000002 0.46175499999999986 1.0000\n O O16 1.0 0.762771 0.604587 0.038244999999999994 1.0000\n O O17 1.0 0.237229 0.604587 0.538245 1.0000\n O O18 1.0 0.237229 0.3954130000000002 0.9617549999999997 1.0000\n O O19 1.0 0.237229 0.10458700000000004 0.9617549999999997 1.0000\n O O20 1.0 0.762771 0.8954130000000003 0.038244999999999994 1.0000\n As As1 1.0 0.3529859719999999 0.7930197480000001 0.4433149999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5bd84dd3-5668-4f5f-a3ca-0c38e4cd6ebe", "mp_id": "mp-43188", "action_prompt": "Insert a Xe atom in the line between atoms at indices 43 and 6, and the inserted atom must be 2.81 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8BeAl4Si7Br2O24\n_chemical_formula_sum \"Na8 Be1 Al4 Si7 Br2 O24\"\n_cell_length_a 9.043344\n_cell_length_b 9.043344\n_cell_length_c 9.093718\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.19421 0.314922 0.05892100000000001 1.0000\n Na Na2 1.0 0.685078 0.19421 0.941079 1.0000\n Na Na3 1.0 0.314922 0.80579 0.941079 1.0000\n Na Na4 1.0 0.80579 0.685078 0.05892100000000001 1.0000\n Na Na5 1.0 0.709042 0.813816 0.55481 1.0000\n Na Na6 1.0 0.186184 0.709042 0.44519000000000003 1.0000\n Na Na7 1.0 0.813816 0.290958 0.44519000000000003 1.0000\n Na Na8 1.0 0.290958 0.186184 0.55481 1.0000\n Be Be1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al1 1.0 0.752167 0.499499 0.750143 1.0000\n Al Al2 1.0 0.500501 0.752167 0.24985700000000002 1.0000\n Al Al3 1.0 0.499499 0.247833 0.24985700000000002 1.0000\n Al Al4 1.0 0.247833 0.500501 0.750143 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.758861 0.9966950000000001 0.254652 1.0000\n Si Si4 1.0 0.241139 0.003305 0.254652 1.0000\n Si Si5 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Si Si6 1.0 0.9966950000000001 0.241139 0.7453480000000002 1.0000\n Si Si7 1.0 0.003305 0.758861 0.7453480000000002 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.7526120000000002 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.24738800000000002 1.0000\n O O1 1.0 0.354147 0.45691799999999994 0.9042990000000001 1.0000\n O O2 1.0 0.854251 0.340432 0.7950430000000004 1.0000\n O O3 1.0 0.145749 0.659568 0.7950430000000004 1.0000\n O O4 1.0 0.961526 0.855773 0.8990210000000001 1.0000\n O O5 1.0 0.645853 0.543082 0.9042990000000001 1.0000\n O O6 1.0 0.543082 0.354147 0.09570100000000001 1.0000\n O O7 1.0 0.144227 0.961526 0.100979 1.0000\n O O8 1.0 0.038474 0.144227 0.8990210000000001 1.0000\n O O9 1.0 0.855773 0.038474 0.100979 1.0000\n O O10 1.0 0.45691799999999994 0.645853 0.09570100000000001 1.0000\n O O11 1.0 0.659568 0.854251 0.204957 1.0000\n O O12 1.0 0.856744 0.960035 0.39645000000000014 1.0000\n O O13 1.0 0.340841 0.856028 0.2837720000000001 1.0000\n O O14 1.0 0.659159 0.143972 0.2837720000000001 1.0000\n O O15 1.0 0.340432 0.145749 0.204957 1.0000\n O O16 1.0 0.456637 0.352963 0.404767 1.0000\n O O17 1.0 0.143256 0.039965 0.39645000000000014 1.0000\n O O18 1.0 0.039965 0.856744 0.60355 1.0000\n O O19 1.0 0.647037 0.456637 0.595233 1.0000\n O O20 1.0 0.543363 0.647037 0.404767 1.0000\n O O21 1.0 0.960035 0.143256 0.60355 1.0000\n O O22 1.0 0.352963 0.543363 0.595233 1.0000\n O O23 1.0 0.143972 0.340841 0.716228 1.0000\n O O24 1.0 0.856028 0.659159 0.716228 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8BeAl4Si7Br2O24Xe\n_chemical_formula_sum \"Na8 Be1 Al4 Si7 Br2 O24 Xe1\"\n_cell_length_a 9.043344\n_cell_length_b 9.043344\n_cell_length_c 9.093718\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.19421 0.314922 0.05892100000000001 1.0000\n Na Na2 1.0 0.685078 0.19421 0.941079 1.0000\n Na Na3 1.0 0.314922 0.80579 0.941079 1.0000\n Na Na4 1.0 0.80579 0.685078 0.05892100000000001 1.0000\n Na Na5 1.0 0.709042 0.813816 0.55481 1.0000\n Na Na6 1.0 0.186184 0.709042 0.44519000000000003 1.0000\n Na Na7 1.0 0.813816 0.290958 0.44519000000000003 1.0000\n Na Na8 1.0 0.290958 0.186184 0.55481 1.0000\n Be Be1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al1 1.0 0.752167 0.499499 0.750143 1.0000\n Al Al2 1.0 0.500501 0.752167 0.24985700000000002 1.0000\n Al Al3 1.0 0.499499 0.247833 0.24985700000000002 1.0000\n Al Al4 1.0 0.247833 0.500501 0.750143 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Si Si3 1.0 0.758861 0.9966950000000001 0.254652 1.0000\n Si Si4 1.0 0.241139 0.003305 0.254652 1.0000\n Si Si5 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Si Si6 1.0 0.9966950000000001 0.241139 0.7453480000000002 1.0000\n Si Si7 1.0 0.003305 0.758861 0.7453480000000002 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.7526120000000002 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.24738800000000002 1.0000\n O O1 1.0 0.354147 0.45691799999999994 0.9042990000000001 1.0000\n O O2 1.0 0.854251 0.340432 0.7950430000000004 1.0000\n O O3 1.0 0.145749 0.659568 0.7950430000000004 1.0000\n O O4 1.0 0.961526 0.855773 0.8990210000000001 1.0000\n O O5 1.0 0.645853 0.543082 0.9042990000000001 1.0000\n O O6 1.0 0.543082 0.354147 0.09570100000000001 1.0000\n O O7 1.0 0.144227 0.961526 0.100979 1.0000\n O O8 1.0 0.038474 0.144227 0.8990210000000001 1.0000\n O O9 1.0 0.855773 0.038474 0.100979 1.0000\n O O10 1.0 0.45691799999999994 0.645853 0.09570100000000001 1.0000\n O O11 1.0 0.659568 0.854251 0.204957 1.0000\n O O12 1.0 0.856744 0.960035 0.39645000000000014 1.0000\n O O13 1.0 0.340841 0.856028 0.2837720000000001 1.0000\n O O14 1.0 0.659159 0.143972 0.2837720000000001 1.0000\n O O15 1.0 0.340432 0.145749 0.204957 1.0000\n O O16 1.0 0.456637 0.352963 0.404767 1.0000\n O O17 1.0 0.143256 0.039965 0.39645000000000014 1.0000\n O O18 1.0 0.039965 0.856744 0.60355 1.0000\n O O19 1.0 0.647037 0.456637 0.595233 1.0000\n O O20 1.0 0.543363 0.647037 0.404767 1.0000\n O O21 1.0 0.960035 0.143256 0.60355 1.0000\n O O22 1.0 0.352963 0.543363 0.595233 1.0000\n O O23 1.0 0.143972 0.340841 0.716228 1.0000\n O O24 1.0 0.856028 0.659159 0.716228 1.0000\n Xe Xe1 1.0 0.614727504 0.39999696 0.510008576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3af01c82-95a9-4352-aae2-f584a48777a4", "mp_id": "mp-27911", "action_prompt": "Insert a P atom in the line between atoms at indices 5 and 6, and the inserted atom must be 0.82 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4As4O16\n_chemical_formula_sum \"Bi4 As4 O16\"\n_cell_length_a 7.17354141\n_cell_length_b 6.74462747\n_cell_length_c 8.29296855\n_cell_angle_alpha 53.29390939999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.63535878 0.19761264000000003 0.2191609599999999 1.0000\n Bi Bi2 1.0 0.13535878 0.80238736 0.28083904 1.0000\n Bi Bi3 1.0 0.36464122 0.8023873599999999 0.78083904 1.0000\n Bi Bi4 1.0 0.8646412200000003 0.19761264000000006 0.71916096 1.0000\n As As1 1.0 0.66224406 0.6878069 0.20072813 1.0000\n As As2 1.0 0.16224406 0.3121931 0.29927187 1.0000\n As As3 1.0 0.33775594 0.3121930999999998 0.79927187 1.0000\n As As4 1.0 0.83775594 0.6878069000000001 0.70072813 1.0000\n O O1 1.0 0.7077392600000002 0.3873465399999999 0.39130431 1.0000\n O O2 1.0 0.20773926 0.61265346 0.10869568999999998 1.0000\n O O3 1.0 0.29226074 0.61265346 0.60869569 1.0000\n O O4 1.0 0.79226074 0.38734653999999996 0.89130431 1.0000\n O O5 1.0 0.60251028 0.63965448 0.02529223 1.0000\n O O6 1.0 0.10251028 0.36034552000000003 0.47470777 1.0000\n O O7 1.0 0.39748972 0.36034552000000003 0.97470777 1.0000\n O O8 1.0 0.89748972 0.63965448 0.52529223 1.0000\n O O9 1.0 7.466000000000002e-05 0.8384145299999999 0.73666932 1.0000\n O O10 1.0 0.50007466 0.16158547 0.76333068 1.0000\n O O11 1.0 0.99992534 0.16158547 0.26333068 1.0000\n O O12 1.0 0.49992534 0.8384145299999997 0.23666932 1.0000\n O O13 1.0 0.6443147 0.8699510599999997 0.6100687699999998 1.0000\n O O14 1.0 0.1443147 0.13004894000000014 0.8899312299999997 1.0000\n O O15 1.0 0.35568530000000004 0.13004894000000009 0.3899312299999999 1.0000\n O O16 1.0 0.8556853000000003 0.8699510599999997 0.11006876999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4As4O16P\n_chemical_formula_sum \"Bi4 As4 O16 P1\"\n_cell_length_a 7.17354141\n_cell_length_b 6.74462747\n_cell_length_c 8.29296855\n_cell_angle_alpha 53.29390939999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.63535878 0.19761264000000003 0.2191609599999999 1.0000\n Bi Bi2 1.0 0.13535878 0.80238736 0.28083904 1.0000\n Bi Bi3 1.0 0.36464122 0.8023873599999999 0.78083904 1.0000\n Bi Bi4 1.0 0.8646412200000003 0.19761264000000006 0.71916096 1.0000\n As As1 1.0 0.66224406 0.6878069 0.20072813 1.0000\n As As2 1.0 0.16224406 0.3121931 0.29927187 1.0000\n As As3 1.0 0.33775594 0.3121930999999998 0.79927187 1.0000\n As As4 1.0 0.83775594 0.6878069000000001 0.70072813 1.0000\n O O1 1.0 0.7077392600000002 0.3873465399999999 0.39130431 1.0000\n O O2 1.0 0.20773926 0.61265346 0.10869568999999998 1.0000\n O O3 1.0 0.29226074 0.61265346 0.60869569 1.0000\n O O4 1.0 0.79226074 0.38734653999999996 0.89130431 1.0000\n O O5 1.0 0.60251028 0.63965448 0.02529223 1.0000\n O O6 1.0 0.10251028 0.36034552000000003 0.47470777 1.0000\n O O7 1.0 0.39748972 0.36034552000000003 0.97470777 1.0000\n O O8 1.0 0.89748972 0.63965448 0.52529223 1.0000\n O O9 1.0 7.466000000000002e-05 0.8384145299999999 0.73666932 1.0000\n O O10 1.0 0.50007466 0.16158547 0.76333068 1.0000\n O O11 1.0 0.99992534 0.16158547 0.26333068 1.0000\n O O12 1.0 0.49992534 0.8384145299999997 0.23666932 1.0000\n O O13 1.0 0.6443147 0.8699510599999997 0.6100687699999998 1.0000\n O O14 1.0 0.1443147 0.13004894000000014 0.8899312299999997 1.0000\n O O15 1.0 0.35568530000000004 0.13004894000000009 0.3899312299999999 1.0000\n O O16 1.0 0.8556853000000003 0.8699510599999997 0.11006876999999995 1.0000\n P P1 1.0 0.1955913172 0.3121930999999999 0.39427186999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72a0925d-ffa3-4947-a800-b59bb6bb54d9", "mp_id": "mp-1217365", "action_prompt": "Insert a Ga atom in the line between atoms at indices 11 and 1, and the inserted atom must be 2.38 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThZr2U2O10\n_chemical_formula_sum \"Th1 Zr2 U2 O10\"\n_cell_length_a 15.50643753\n_cell_length_b 15.50643753\n_cell_length_c 15.5064372\n_cell_angle_alpha 14.078482140000034\n_cell_angle_beta 14.078482140000034\n_cell_angle_gamma 14.078482919999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.9967740000000002 0.996774 0.996774 1.0000\n Zr Zr1 1.0 0.5959550000000002 0.5959550000000001 0.595955 1.0000\n Zr Zr2 1.0 0.20212200000000038 0.2021219999999999 0.20212199999999997 1.0000\n U U1 1.0 0.8032009999999999 0.8032010000000002 0.803201 1.0000\n U U2 1.0 0.4018570000000004 0.40185699999999996 0.401857 1.0000\n O O1 1.0 0.05123400000000002 0.05123400000000001 0.05123399999999999 1.0000\n O O2 1.0 0.8541729999999997 0.8541730000000001 0.8541729999999998 1.0000\n O O3 1.0 0.4530420000000006 0.453042 0.45304199999999994 1.0000\n O O4 1.0 0.6444490000000009 0.6444489999999996 0.644449 1.0000\n O O5 1.0 0.24843500000000002 0.24843500000000002 0.248435 1.0000\n O O6 1.0 0.3490090000000001 0.34900900000000007 0.3490089999999999 1.0000\n O O7 1.0 0.15389799999999998 0.153898 0.153898 1.0000\n O O8 1.0 0.7523110000000003 0.752311 0.7523109999999997 1.0000\n O O9 1.0 0.9437850000000001 0.9437850000000001 0.9437849999999998 1.0000\n O O10 1.0 0.5497540000000009 0.5497539999999997 0.549754 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThZr2U2O10Ga\n_chemical_formula_sum \"Th1 Zr2 U2 O10 Ga1\"\n_cell_length_a 15.50643753\n_cell_length_b 15.50643753\n_cell_length_c 15.5064372\n_cell_angle_alpha 14.078482140000034\n_cell_angle_beta 14.078482140000034\n_cell_angle_gamma 14.078482919999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.9967740000000002 0.996774 0.996774 1.0000\n Zr Zr1 1.0 0.5959550000000002 0.5959550000000001 0.595955 1.0000\n Zr Zr2 1.0 0.20212200000000038 0.2021219999999999 0.20212199999999997 1.0000\n U U1 1.0 0.8032009999999999 0.8032010000000002 0.803201 1.0000\n U U2 1.0 0.4018570000000004 0.40185699999999996 0.401857 1.0000\n O O1 1.0 0.05123400000000002 0.05123400000000001 0.05123399999999999 1.0000\n O O2 1.0 0.8541729999999997 0.8541730000000001 0.8541729999999998 1.0000\n O O3 1.0 0.4530420000000006 0.453042 0.45304199999999994 1.0000\n O O4 1.0 0.6444490000000009 0.6444489999999996 0.644449 1.0000\n O O5 1.0 0.24843500000000002 0.24843500000000002 0.248435 1.0000\n O O6 1.0 0.3490090000000001 0.34900900000000007 0.3490089999999999 1.0000\n O O7 1.0 0.15389799999999998 0.153898 0.153898 1.0000\n O O8 1.0 0.7523110000000003 0.752311 0.7523109999999997 1.0000\n O O9 1.0 0.9437850000000001 0.9437850000000001 0.9437849999999998 1.0000\n O O10 1.0 0.5497540000000009 0.5497539999999997 0.549754 1.0000\n Ga Ga1 1.0 0.20561866900000011 0.20561866900000003 0.20561866899999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce3d59ec-b589-4052-90bf-3e949a1faa70", "mp_id": "mp-1228099", "action_prompt": "Insert a Fr atom in the line between atoms at indices 22 and 33, and the inserted atom must be 4.53 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Al6F30\n_chemical_formula_sum \"Ba6 Al6 F30\"\n_cell_length_a 5.294875\n_cell_length_b 7.50576356\n_cell_length_c 15.15086871\n_cell_angle_alpha 79.41647962999998\n_cell_angle_beta 88.48177167000001\n_cell_angle_gamma 88.12946573\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.738921 0.5972819999999996 0.12845399999999998 1.0000\n Ba Ba2 1.0 0.25662000000000007 0.40183700000000006 0.8710789999999997 1.0000\n Ba Ba3 1.0 0.241141 0.07098900000000004 0.19710499999999992 1.0000\n Ba Ba4 1.0 0.7561749999999998 0.9292429999999999 0.8027699999999997 1.0000\n Ba Ba5 1.0 0.710638 0.7543469999999999 0.4443649999999999 1.0000\n Ba Ba6 1.0 0.289585 0.24572599999999986 0.555615 1.0000\n Al Al1 1.0 0.770505 0.20365100000000003 0.35804699999999984 1.0000\n Al Al2 1.0 0.22960499999999998 0.7965099999999997 0.641817 1.0000\n Al Al3 1.0 0.733162 0.154844 0.02681199999999999 1.0000\n Al Al4 1.0 0.24228700000000006 0.8456700000000001 0.9731749999999997 1.0000\n Al Al5 1.0 0.253531 0.530881 0.3216589999999998 1.0000\n Al Al6 1.0 0.746101 0.46940100000000007 0.6783529999999997 1.0000\n F F1 1.0 0.975815 0.6582989999999997 0.2818339999999998 1.0000\n F F2 1.0 0.023754000000000032 0.341818 0.7183969999999996 1.0000\n F F3 1.0 0.737337 0.2509560000000001 0.9087429999999996 1.0000\n F F4 1.0 0.238301 0.751288 0.09135599999999997 1.0000\n F F5 1.0 0.990482 0.286665 0.049081 1.0000\n F F6 1.0 0.03259800000000004 0.6801419999999998 0.9459329999999997 1.0000\n F F7 1.0 0.45586700000000013 0.7175469999999997 0.27802 1.0000\n F F8 1.0 0.5442920000000001 0.28227000000000013 0.7217279999999997 1.0000\n F F9 1.0 0.509476 0.3197369999999998 0.05628799999999998 1.0000\n F F10 1.0 0.5109870000000001 0.71271 0.9494489999999999 1.0000\n F F11 1.0 0.5510820000000001 0.39769499999999985 0.3729799999999998 1.0000\n F F12 1.0 0.4491009999999999 0.602319 0.626901 1.0000\n F F13 1.0 0.737865 0.11802800000000008 0.4761139999999998 1.0000\n F F14 1.0 0.262221 0.8819430000000003 0.5238209999999996 1.0000\n F F15 1.0 0.9785769999999998 0.012106000000000063 0.3465699999999998 1.0000\n F F16 1.0 0.021451999999999992 0.9879020000000001 0.653306 1.0000\n F F17 1.0 0.30286899999999994 0.429774 0.22462 1.0000\n F F18 1.0 0.696238 0.5706249999999999 0.775521 1.0000\n F F19 1.0 0.054664 0.333886 0.378805 1.0000\n F F20 1.0 0.9452410000000001 0.6660279999999997 0.6212389999999997 1.0000\n F F21 1.0 0.506936 0.06993299999999997 0.340006 1.0000\n F F22 1.0 0.4933010000000001 0.9302729999999997 0.6599309999999999 1.0000\n F F23 1.0 0.229818 0.5956579999999998 0.4315499999999998 1.0000\n F F24 1.0 0.7703959999999999 0.40437 0.5684669999999996 1.0000\n F F25 1.0 0.7333359999999999 0.011780000000000028 0.1369529999999999 1.0000\n F F26 1.0 0.246246 0.9881680000000002 0.862896 1.0000\n F F27 1.0 0.8117170000000002 0.292115 0.2403319999999999 1.0000\n F F28 1.0 0.18934499999999999 0.7079010000000001 0.7592229999999996 1.0000\n F F29 1.0 0.453081 0.023588999999999992 0.004156999999999998 1.0000\n F F30 1.0 0.9528379999999999 0.9771929999999996 0.9949269999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Al6F30Fr\n_chemical_formula_sum \"Ba6 Al6 F30 Fr1\"\n_cell_length_a 5.294875\n_cell_length_b 7.50576356\n_cell_length_c 15.15086871\n_cell_angle_alpha 79.41647962999998\n_cell_angle_beta 88.48177167000001\n_cell_angle_gamma 88.12946573\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.738921 0.5972819999999996 0.12845399999999998 1.0000\n Ba Ba2 1.0 0.25662000000000007 0.40183700000000006 0.8710789999999997 1.0000\n Ba Ba3 1.0 0.241141 0.07098900000000004 0.19710499999999992 1.0000\n Ba Ba4 1.0 0.7561749999999998 0.9292429999999999 0.8027699999999997 1.0000\n Ba Ba5 1.0 0.710638 0.7543469999999999 0.4443649999999999 1.0000\n Ba Ba6 1.0 0.289585 0.24572599999999986 0.555615 1.0000\n Al Al1 1.0 0.770505 0.20365100000000003 0.35804699999999984 1.0000\n Al Al2 1.0 0.22960499999999998 0.7965099999999997 0.641817 1.0000\n Al Al3 1.0 0.733162 0.154844 0.02681199999999999 1.0000\n Al Al4 1.0 0.24228700000000006 0.8456700000000001 0.9731749999999997 1.0000\n Al Al5 1.0 0.253531 0.530881 0.3216589999999998 1.0000\n Al Al6 1.0 0.746101 0.46940100000000007 0.6783529999999997 1.0000\n F F1 1.0 0.975815 0.6582989999999997 0.2818339999999998 1.0000\n F F2 1.0 0.023754000000000032 0.341818 0.7183969999999996 1.0000\n F F3 1.0 0.737337 0.2509560000000001 0.9087429999999996 1.0000\n F F4 1.0 0.238301 0.751288 0.09135599999999997 1.0000\n F F5 1.0 0.990482 0.286665 0.049081 1.0000\n F F6 1.0 0.03259800000000004 0.6801419999999998 0.9459329999999997 1.0000\n F F7 1.0 0.45586700000000013 0.7175469999999997 0.27802 1.0000\n F F8 1.0 0.5442920000000001 0.28227000000000013 0.7217279999999997 1.0000\n F F9 1.0 0.509476 0.3197369999999998 0.05628799999999998 1.0000\n F F10 1.0 0.5109870000000001 0.71271 0.9494489999999999 1.0000\n F F11 1.0 0.5510820000000001 0.39769499999999985 0.3729799999999998 1.0000\n F F12 1.0 0.4491009999999999 0.602319 0.626901 1.0000\n F F13 1.0 0.737865 0.11802800000000008 0.4761139999999998 1.0000\n F F14 1.0 0.262221 0.8819430000000003 0.5238209999999996 1.0000\n F F15 1.0 0.9785769999999998 0.012106000000000063 0.3465699999999998 1.0000\n F F16 1.0 0.021451999999999992 0.9879020000000001 0.653306 1.0000\n F F17 1.0 0.30286899999999994 0.429774 0.22462 1.0000\n F F18 1.0 0.696238 0.5706249999999999 0.775521 1.0000\n F F19 1.0 0.054664 0.333886 0.378805 1.0000\n F F20 1.0 0.9452410000000001 0.6660279999999997 0.6212389999999997 1.0000\n F F21 1.0 0.506936 0.06993299999999997 0.340006 1.0000\n F F22 1.0 0.4933010000000001 0.9302729999999997 0.6599309999999999 1.0000\n F F23 1.0 0.229818 0.5956579999999998 0.4315499999999998 1.0000\n F F24 1.0 0.7703959999999999 0.40437 0.5684669999999996 1.0000\n F F25 1.0 0.7333359999999999 0.011780000000000028 0.1369529999999999 1.0000\n F F26 1.0 0.246246 0.9881680000000002 0.862896 1.0000\n F F27 1.0 0.8117170000000002 0.292115 0.2403319999999999 1.0000\n F F28 1.0 0.18934499999999999 0.7079010000000001 0.7592229999999996 1.0000\n F F29 1.0 0.453081 0.023588999999999992 0.004156999999999998 1.0000\n F F30 1.0 0.9528379999999999 0.9771929999999996 0.9949269999999997 1.0000\n Fr Fr1 1.0 0.5102886140000001 0.7736950679999997 0.5755674059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e29f32f6-b822-439a-8e42-c6f2a4efec8b", "mp_id": "mp-1195795", "action_prompt": "Insert a Ta atom in the line between atoms at indices 23 and 1, and the inserted atom must be 15.99 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Y11S22\n_chemical_formula_sum \"La4 Y11 S22\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Y11S22Ta\n_chemical_formula_sum \"La4 Y11 S22 Ta1\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n Ta Ta1 1.0 0.5335633240000001 0.5335633240000001 0.2661376 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ece79c31-d662-4d42-bed4-e2bc1736852c", "mp_id": "mp-849617", "action_prompt": "Insert a Te atom in the line between atoms at indices 4 and 34, and the inserted atom must be 2.30 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8B8O24\n_chemical_formula_sum \"Li4 Fe8 B8 O24\"\n_cell_length_a 5.24859\n_cell_length_b 9.14136416\n_cell_length_c 11.30782167\n_cell_angle_alpha 112.71046395999998\n_cell_angle_beta 103.3578393\n_cell_angle_gamma 90.05467985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3815879999999999 0.724914 0.08747999999999999 1.0000\n Li Li2 1.0 0.827036 0.49487299999999995 0.345979 1.0000\n Li Li3 1.0 0.3221309999999999 0.996833 0.3428959999999999 1.0000\n Li Li4 1.0 0.604784 0.24372799999999997 0.8332849999999999 1.0000\n Fe Fe1 1.0 0.6494859999999999 0.6478629999999999 0.6280159999999999 1.0000\n Fe Fe2 1.0 0.386856 0.073673 0.11832 1.0000\n Fe Fe3 1.0 0.8409009999999999 0.84456 0.379055 1.0000\n Fe Fe4 1.0 0.1115449999999999 0.44298200000000004 0.85902 1.0000\n Fe Fe5 1.0 0.895548 0.559493 0.119503 1.0000\n Fe Fe6 1.0 0.131039 0.14665899999999993 0.619565 1.0000\n Fe Fe7 1.0 0.33484099999999994 0.348878 0.373637 1.0000\n Fe Fe8 1.0 0.621774 0.929018 0.870696 1.0000\n B B1 1.0 0.638704 0.31690699999999994 0.6214779999999999 1.0000\n B B2 1.0 0.394267 0.405364 0.128126 1.0000\n B B3 1.0 0.843125 0.18130699999999994 0.3683609999999999 1.0000\n B B4 1.0 0.1070079999999999 0.10999799999999997 0.872955 1.0000\n B B5 1.0 0.149357 0.8106329999999999 0.622475 1.0000\n B B6 1.0 0.889773 0.8936999999999999 0.123581 1.0000\n B B7 1.0 0.3467799999999999 0.681806 0.36860299999999996 1.0000\n B B8 1.0 0.60841 0.600879 0.876491 1.0000\n O O1 1.0 0.158092 0.915276 0.138396 1.0000\n O O2 1.0 0.290279 0.291226 0.161019 1.0000\n O O3 1.0 0.235088 0.507054 0.085602 1.0000\n O O4 1.0 0.45955799999999997 0.812191 0.361972 1.0000\n O O5 1.0 0.498516 0.578944 0.412981 1.0000\n O O6 1.0 0.566365 0.146053 0.3243 1.0000\n O O7 1.0 0.911388 0.320493 0.653168 1.0000\n O O8 1.0 0.659719 0.423672 0.142386 1.0000\n O O9 1.0 0.785926 0.77433 0.154277 1.0000\n O O10 1.0 0.03732699999999997 0.9270469999999998 0.580876 1.0000\n O O11 1.0 0.990837 0.689416 0.616846 1.0000\n O O12 1.0 0.715735 0.9862679999999999 0.081709 1.0000\n O O13 1.0 0.27732599999999985 0.02172599999999987 0.927284 1.0000\n O O14 1.0 0.9608009999999998 0.311458 0.366552 1.0000\n O O15 1.0 0.9952609999999998 0.075721 0.412927 1.0000\n O O16 1.0 0.22266099999999994 0.20866499999999985 0.8244749999999997 1.0000\n O O17 1.0 0.36451800000000006 0.621139 0.897105 1.0000\n O O18 1.0 0.06945199999999997 0.6470649999999999 0.3250199999999999 1.0000\n O O19 1.0 0.42195799999999994 0.818738 0.661938 1.0000\n O O20 1.0 0.521931 0.426861 0.576129 1.0000\n O O21 1.0 0.491093 0.206501 0.638637 1.0000\n O O22 1.0 0.7578799999999998 0.489018 0.915839 1.0000\n O O23 1.0 0.7250019999999998 0.690745 0.8243539999999999 1.0000\n O O24 1.0 0.847257 0.10346899999999995 0.8678089999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8B8O24Te\n_chemical_formula_sum \"Li4 Fe8 B8 O24 Te1\"\n_cell_length_a 5.24859\n_cell_length_b 9.14136416\n_cell_length_c 11.30782167\n_cell_angle_alpha 112.71046395999998\n_cell_angle_beta 103.3578393\n_cell_angle_gamma 90.05467985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3815879999999999 0.724914 0.08747999999999999 1.0000\n Li Li2 1.0 0.827036 0.49487299999999995 0.345979 1.0000\n Li Li3 1.0 0.3221309999999999 0.996833 0.3428959999999999 1.0000\n Li Li4 1.0 0.604784 0.24372799999999997 0.8332849999999999 1.0000\n Fe Fe1 1.0 0.6494859999999999 0.6478629999999999 0.6280159999999999 1.0000\n Fe Fe2 1.0 0.386856 0.073673 0.11832 1.0000\n Fe Fe3 1.0 0.8409009999999999 0.84456 0.379055 1.0000\n Fe Fe4 1.0 0.1115449999999999 0.44298200000000004 0.85902 1.0000\n Fe Fe5 1.0 0.895548 0.559493 0.119503 1.0000\n Fe Fe6 1.0 0.131039 0.14665899999999993 0.619565 1.0000\n Fe Fe7 1.0 0.33484099999999994 0.348878 0.373637 1.0000\n Fe Fe8 1.0 0.621774 0.929018 0.870696 1.0000\n B B1 1.0 0.638704 0.31690699999999994 0.6214779999999999 1.0000\n B B2 1.0 0.394267 0.405364 0.128126 1.0000\n B B3 1.0 0.843125 0.18130699999999994 0.3683609999999999 1.0000\n B B4 1.0 0.1070079999999999 0.10999799999999997 0.872955 1.0000\n B B5 1.0 0.149357 0.8106329999999999 0.622475 1.0000\n B B6 1.0 0.889773 0.8936999999999999 0.123581 1.0000\n B B7 1.0 0.3467799999999999 0.681806 0.36860299999999996 1.0000\n B B8 1.0 0.60841 0.600879 0.876491 1.0000\n O O1 1.0 0.158092 0.915276 0.138396 1.0000\n O O2 1.0 0.290279 0.291226 0.161019 1.0000\n O O3 1.0 0.235088 0.507054 0.085602 1.0000\n O O4 1.0 0.45955799999999997 0.812191 0.361972 1.0000\n O O5 1.0 0.498516 0.578944 0.412981 1.0000\n O O6 1.0 0.566365 0.146053 0.3243 1.0000\n O O7 1.0 0.911388 0.320493 0.653168 1.0000\n O O8 1.0 0.659719 0.423672 0.142386 1.0000\n O O9 1.0 0.785926 0.77433 0.154277 1.0000\n O O10 1.0 0.03732699999999997 0.9270469999999998 0.580876 1.0000\n O O11 1.0 0.990837 0.689416 0.616846 1.0000\n O O12 1.0 0.715735 0.9862679999999999 0.081709 1.0000\n O O13 1.0 0.27732599999999985 0.02172599999999987 0.927284 1.0000\n O O14 1.0 0.9608009999999998 0.311458 0.366552 1.0000\n O O15 1.0 0.9952609999999998 0.075721 0.412927 1.0000\n O O16 1.0 0.22266099999999994 0.20866499999999985 0.8244749999999997 1.0000\n O O17 1.0 0.36451800000000006 0.621139 0.897105 1.0000\n O O18 1.0 0.06945199999999997 0.6470649999999999 0.3250199999999999 1.0000\n O O19 1.0 0.42195799999999994 0.818738 0.661938 1.0000\n O O20 1.0 0.521931 0.426861 0.576129 1.0000\n O O21 1.0 0.491093 0.206501 0.638637 1.0000\n O O22 1.0 0.7578799999999998 0.489018 0.915839 1.0000\n O O23 1.0 0.7250019999999998 0.690745 0.8243539999999999 1.0000\n O O24 1.0 0.847257 0.10346899999999995 0.8678089999999999 1.0000\n Te Te1 1.0 0.7974776999999998 0.4029862239999999 0.535957908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f711834a-d7a7-4a58-9a85-1c765ef4021a", "mp_id": "mp-1100579", "action_prompt": "Insert a Zr atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.09 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 2.901586\n_cell_length_b 5.200861\n_cell_length_c 19.42563306\n_cell_angle_alpha 84.16596321\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.5055289999999999 0.9984410000000001 1.0000\n Li Li2 1.0 0.0 0.623074 0.12818300000000002 1.0000\n Li Li3 1.0 0.4999999999999999 0.7438370000000001 0.24567 1.0000\n Li Li4 1.0 0.0 0.875283 0.375645 1.0000\n Li Li5 1.0 0.4999999999999999 0.9932630000000001 0.506728 1.0000\n Li Li6 1.0 0.0 0.36406600000000006 0.8675370000000001 1.0000\n Li Li7 1.0 0.4999999999999999 0.24632500000000002 0.749565 1.0000\n Li Li8 1.0 0.0 0.13718600000000006 0.628415 1.0000\n Li Li9 1.0 0.0 0.7524360000000001 0.7502270000000001 1.0000\n Mn Mn1 1.0 0.0 0.00422699999999998 0.998982 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.373439 0.374449 1.0000\n Co Co1 1.0 0.4999999999999999 0.127446 0.128584 1.0000\n Co Co2 1.0 0.0 0.24726400000000007 0.24783 1.0000\n Co Co3 1.0 0.0 0.49716000000000005 0.5044020000000001 1.0000\n Co Co4 1.0 0.4999999999999999 0.656342 0.6341810000000001 1.0000\n Co Co5 1.0 0.4999999999999999 0.848074 0.8658220000000001 1.0000\n O O1 1.0 0.4999999999999999 0.172455 0.9460070000000002 1.0000\n O O2 1.0 0.0 0.28116 0.06261 1.0000\n O O3 1.0 0.4999999999999999 0.424722 0.18576400000000007 1.0000\n O O4 1.0 0.0 0.545227 0.319755 1.0000\n O O5 1.0 0.4999999999999999 0.651645 0.4362210000000001 1.0000\n O O6 1.0 0.0 0.046793000000000105 0.818408 1.0000\n O O7 1.0 0.4999999999999999 0.929897 0.682694 1.0000\n O O8 1.0 0.0 0.785331 0.564314 1.0000\n O O9 1.0 0.4999999999999999 0.837516 0.055308 1.0000\n O O10 1.0 0.0 0.9405830000000001 0.18424000000000001 1.0000\n O O11 1.0 0.4999999999999999 0.09517799999999998 0.315665 1.0000\n O O12 1.0 0.0 0.20871400000000004 0.430028 1.0000\n O O13 1.0 0.4999999999999999 0.323954 0.555167 1.0000\n O O14 1.0 0.0 0.7317699999999999 0.9388670000000002 1.0000\n O O15 1.0 0.4999999999999999 0.57151 0.81913 1.0000\n O O16 1.0 0.0 0.458593 0.681161 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Zr\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Zr1\"\n_cell_length_a 2.901586\n_cell_length_b 5.200861\n_cell_length_c 19.42563306\n_cell_angle_alpha 84.16596321\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.5055289999999999 0.9984410000000001 1.0000\n Li Li2 1.0 0.0 0.623074 0.12818300000000002 1.0000\n Li Li3 1.0 0.4999999999999999 0.7438370000000001 0.24567 1.0000\n Li Li4 1.0 0.0 0.875283 0.375645 1.0000\n Li Li5 1.0 0.4999999999999999 0.9932630000000001 0.506728 1.0000\n Li Li6 1.0 0.0 0.36406600000000006 0.8675370000000001 1.0000\n Li Li7 1.0 0.4999999999999999 0.24632500000000002 0.749565 1.0000\n Li Li8 1.0 0.0 0.13718600000000006 0.628415 1.0000\n Li Li9 1.0 0.0 0.7524360000000001 0.7502270000000001 1.0000\n Mn Mn1 1.0 0.0 0.00422699999999998 0.998982 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.373439 0.374449 1.0000\n Co Co1 1.0 0.4999999999999999 0.127446 0.128584 1.0000\n Co Co2 1.0 0.0 0.24726400000000007 0.24783 1.0000\n Co Co3 1.0 0.0 0.49716000000000005 0.5044020000000001 1.0000\n Co Co4 1.0 0.4999999999999999 0.656342 0.6341810000000001 1.0000\n Co Co5 1.0 0.4999999999999999 0.848074 0.8658220000000001 1.0000\n O O1 1.0 0.4999999999999999 0.172455 0.9460070000000002 1.0000\n O O2 1.0 0.0 0.28116 0.06261 1.0000\n O O3 1.0 0.4999999999999999 0.424722 0.18576400000000007 1.0000\n O O4 1.0 0.0 0.545227 0.319755 1.0000\n O O5 1.0 0.4999999999999999 0.651645 0.4362210000000001 1.0000\n O O6 1.0 0.0 0.046793000000000105 0.818408 1.0000\n O O7 1.0 0.4999999999999999 0.929897 0.682694 1.0000\n O O8 1.0 0.0 0.785331 0.564314 1.0000\n O O9 1.0 0.4999999999999999 0.837516 0.055308 1.0000\n O O10 1.0 0.0 0.9405830000000001 0.18424000000000001 1.0000\n O O11 1.0 0.4999999999999999 0.09517799999999998 0.315665 1.0000\n O O12 1.0 0.0 0.20871400000000004 0.430028 1.0000\n O O13 1.0 0.4999999999999999 0.323954 0.555167 1.0000\n O O14 1.0 0.0 0.7317699999999999 0.9388670000000002 1.0000\n O O15 1.0 0.4999999999999999 0.57151 0.81913 1.0000\n O O16 1.0 0.0 0.458593 0.681161 1.0000\n Zr Zr1 1.0 0.36999999999999994 0.7124386200000001 0.21512338 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0eae9f39-097f-4d3b-ab05-20e95da148db", "mp_id": "mp-1173638", "action_prompt": "Insert a Th atom in the line between atoms at indices 16 and 12, and the inserted atom must be 2.38 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr10CuRu4O20\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr10CuRu4O20Th\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20 Th1\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n Th Th1 1.0 0.18241992500000004 0.292000682 0.3241589760000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e180c66-1963-467e-a40f-d40d546476ac", "mp_id": "mp-1211409", "action_prompt": "Insert a Sr atom in the line between atoms at indices 38 and 40, and the inserted atom must be 1.22 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Tb4Mo8O32\n_chemical_formula_sum \"K4 Tb4 Mo8 O32\"\n_cell_length_a 5.158313\n_cell_length_b 8.16187\n_cell_length_c 18.467511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.75 0.7698950000000001 1.0000\n K K2 1.0 0.0 0.25 0.23010500000000003 1.0000\n K K3 1.0 0.49999999999999994 0.25 0.730105 1.0000\n K K4 1.0 0.49999999999999994 0.75 0.269895 1.0000\n Tb Tb1 1.0 0.0 0.75 0.006043 1.0000\n Tb Tb2 1.0 0.0 0.25 0.993957 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.25 0.493957 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.75 0.5060430000000001 1.0000\n Mo Mo1 1.0 0.023143 0.516387 0.399093 1.0000\n Mo Mo2 1.0 0.976857 0.483613 0.600907 1.0000\n Mo Mo3 1.0 0.476857 0.016386999999999992 0.100907 1.0000\n Mo Mo4 1.0 0.976857 0.983613 0.399093 1.0000\n Mo Mo5 1.0 0.523143 0.983613 0.8990930000000001 1.0000\n Mo Mo6 1.0 0.023143 0.016386999999999992 0.600907 1.0000\n Mo Mo7 1.0 0.523143 0.483613 0.100907 1.0000\n Mo Mo8 1.0 0.476857 0.516387 0.8990930000000001 1.0000\n O O1 1.0 0.102283 0.974505 0.31077500000000013 1.0000\n O O2 1.0 0.8977169999999999 0.02549499999999999 0.6892250000000001 1.0000\n O O3 1.0 0.397717 0.474505 0.189225 1.0000\n O O4 1.0 0.8977169999999999 0.525495 0.31077500000000013 1.0000\n O O5 1.0 0.602283 0.525495 0.810775 1.0000\n O O6 1.0 0.102283 0.474505 0.6892250000000001 1.0000\n O O7 1.0 0.602283 0.02549499999999999 0.189225 1.0000\n O O8 1.0 0.397717 0.974505 0.810775 1.0000\n O O9 1.0 0.270256 0.8389579999999998 0.099058 1.0000\n O O10 1.0 0.729744 0.1610419999999999 0.900942 1.0000\n O O11 1.0 0.229744 0.3389579999999998 0.400942 1.0000\n O O12 1.0 0.729744 0.661042 0.099058 1.0000\n O O13 1.0 0.770256 0.661042 0.5990580000000001 1.0000\n O O14 1.0 0.270256 0.3389579999999998 0.900942 1.0000\n O O15 1.0 0.770256 0.1610419999999999 0.400942 1.0000\n O O16 1.0 0.229744 0.8389579999999998 0.5990580000000001 1.0000\n O O17 1.0 0.24972 0.504074 0.035066 1.0000\n O O18 1.0 0.75028 0.4959259999999999 0.9649340000000001 1.0000\n O O19 1.0 0.25028 0.004073999999999998 0.464934 1.0000\n O O20 1.0 0.75028 0.9959259999999999 0.035066 1.0000\n O O21 1.0 0.74972 0.9959259999999999 0.535066 1.0000\n O O22 1.0 0.24972 0.004073999999999998 0.9649340000000001 1.0000\n O O23 1.0 0.74972 0.4959259999999999 0.464934 1.0000\n O O24 1.0 0.25028 0.504074 0.535066 1.0000\n O O25 1.0 0.245197 0.688727 0.407368 1.0000\n O O26 1.0 0.754803 0.311273 0.592632 1.0000\n O O27 1.0 0.254803 0.18872699999999992 0.092632 1.0000\n O O28 1.0 0.754803 0.811273 0.407368 1.0000\n O O29 1.0 0.745197 0.811273 0.907368 1.0000\n O O30 1.0 0.245197 0.18872699999999992 0.592632 1.0000\n O O31 1.0 0.745197 0.311273 0.092632 1.0000\n O O32 1.0 0.254803 0.688727 0.907368 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Tb4Mo8O32Sr\n_chemical_formula_sum \"K4 Tb4 Mo8 O32 Sr1\"\n_cell_length_a 5.158313\n_cell_length_b 8.16187\n_cell_length_c 18.467511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.75 0.7698950000000001 1.0000\n K K2 1.0 0.0 0.25 0.23010500000000003 1.0000\n K K3 1.0 0.49999999999999994 0.25 0.730105 1.0000\n K K4 1.0 0.49999999999999994 0.75 0.269895 1.0000\n Tb Tb1 1.0 0.0 0.75 0.006043 1.0000\n Tb Tb2 1.0 0.0 0.25 0.993957 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.25 0.493957 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.75 0.5060430000000001 1.0000\n Mo Mo1 1.0 0.023143 0.516387 0.399093 1.0000\n Mo Mo2 1.0 0.976857 0.483613 0.600907 1.0000\n Mo Mo3 1.0 0.476857 0.016386999999999992 0.100907 1.0000\n Mo Mo4 1.0 0.976857 0.983613 0.399093 1.0000\n Mo Mo5 1.0 0.523143 0.983613 0.8990930000000001 1.0000\n Mo Mo6 1.0 0.023143 0.016386999999999992 0.600907 1.0000\n Mo Mo7 1.0 0.523143 0.483613 0.100907 1.0000\n Mo Mo8 1.0 0.476857 0.516387 0.8990930000000001 1.0000\n O O1 1.0 0.102283 0.974505 0.31077500000000013 1.0000\n O O2 1.0 0.8977169999999999 0.02549499999999999 0.6892250000000001 1.0000\n O O3 1.0 0.397717 0.474505 0.189225 1.0000\n O O4 1.0 0.8977169999999999 0.525495 0.31077500000000013 1.0000\n O O5 1.0 0.602283 0.525495 0.810775 1.0000\n O O6 1.0 0.102283 0.474505 0.6892250000000001 1.0000\n O O7 1.0 0.602283 0.02549499999999999 0.189225 1.0000\n O O8 1.0 0.397717 0.974505 0.810775 1.0000\n O O9 1.0 0.270256 0.8389579999999998 0.099058 1.0000\n O O10 1.0 0.729744 0.1610419999999999 0.900942 1.0000\n O O11 1.0 0.229744 0.3389579999999998 0.400942 1.0000\n O O12 1.0 0.729744 0.661042 0.099058 1.0000\n O O13 1.0 0.770256 0.661042 0.5990580000000001 1.0000\n O O14 1.0 0.270256 0.3389579999999998 0.900942 1.0000\n O O15 1.0 0.770256 0.1610419999999999 0.400942 1.0000\n O O16 1.0 0.229744 0.8389579999999998 0.5990580000000001 1.0000\n O O17 1.0 0.24972 0.504074 0.035066 1.0000\n O O18 1.0 0.75028 0.4959259999999999 0.9649340000000001 1.0000\n O O19 1.0 0.25028 0.004073999999999998 0.464934 1.0000\n O O20 1.0 0.75028 0.9959259999999999 0.035066 1.0000\n O O21 1.0 0.74972 0.9959259999999999 0.535066 1.0000\n O O22 1.0 0.24972 0.004073999999999998 0.9649340000000001 1.0000\n O O23 1.0 0.74972 0.4959259999999999 0.464934 1.0000\n O O24 1.0 0.25028 0.504074 0.535066 1.0000\n O O25 1.0 0.245197 0.688727 0.407368 1.0000\n O O26 1.0 0.754803 0.311273 0.592632 1.0000\n O O27 1.0 0.254803 0.18872699999999992 0.092632 1.0000\n O O28 1.0 0.754803 0.811273 0.407368 1.0000\n O O29 1.0 0.745197 0.811273 0.907368 1.0000\n O O30 1.0 0.245197 0.18872699999999992 0.592632 1.0000\n O O31 1.0 0.745197 0.311273 0.092632 1.0000\n O O32 1.0 0.254803 0.688727 0.907368 1.0000\n Sr Sr1 1.0 0.559010306 0.568804778 0.443174052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58efd446-fe45-4d59-9761-a160c01e1b57", "mp_id": "mp-1026412", "action_prompt": "Insert a C atom in the line between atoms at indices 8 and 1, and the inserted atom must be 8.08 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg14Sn\n_chemical_formula_sum \"Ba1 Mg14 Sn1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg14SnC\n_chemical_formula_sum \"Ba1 Mg14 Sn1 C1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n C C1 1.0 0.19078313401000002 0.72182744104 0.24918465841000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47a4df86-0925-4e45-ac12-b0d57e318c2e", "mp_id": "mp-776026", "action_prompt": "Insert a N atom in the line between atoms at indices 17 and 10, and the inserted atom must be 1.88 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8F24\n_chemical_formula_sum \"Li8 Fe8 F24\"\n_cell_length_a 8.811519\n_cell_length_b 8.811519\n_cell_length_c 6.203392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.24999999999999994 0.24999999999999994 0.75 1.0000\n Li Li4 1.0 0.75 0.24999999999999994 0.25 1.0000\n Li Li5 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Li Li6 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Li Li7 1.0 0.24999999999999994 0.75 0.25 1.0000\n Li Li8 1.0 0.75 0.75 0.75 1.0000\n Fe Fe1 1.0 0.335668 0.909074 0.716218 1.0000\n Fe Fe2 1.0 0.4090739999999998 0.16433199999999992 0.21621800000000005 1.0000\n Fe Fe3 1.0 0.090926 0.335668 0.283782 1.0000\n Fe Fe4 1.0 0.16433199999999992 0.590926 0.7837820000000001 1.0000\n Fe Fe5 1.0 0.8356679999999996 0.4090739999999998 0.7837820000000001 1.0000\n Fe Fe6 1.0 0.909074 0.664332 0.283782 1.0000\n Fe Fe7 1.0 0.590926 0.8356679999999996 0.21621800000000005 1.0000\n Fe Fe8 1.0 0.664332 0.090926 0.716218 1.0000\n F F1 1.0 0.16255199999999997 0.049424 0.6712570000000001 1.0000\n F F2 1.0 0.632961 0.054017 0.29674 1.0000\n F F3 1.0 0.19521499999999992 0.185528 0.067639 1.0000\n F F4 1.0 0.445983 0.1329609999999999 0.79674 1.0000\n F F5 1.0 0.9505759999999999 0.16255199999999997 0.3287430000000001 1.0000\n F F6 1.0 0.814472 0.19521499999999992 0.9323610000000002 1.0000\n F F7 1.0 0.6855279999999998 0.304785 0.567639 1.0000\n F F8 1.0 0.5494239999999998 0.33744799999999986 0.171257 1.0000\n F F9 1.0 0.054017 0.367039 0.70326 1.0000\n F F10 1.0 0.304785 0.3144719999999998 0.4323610000000001 1.0000\n F F11 1.0 0.867039 0.445983 0.20326 1.0000\n F F12 1.0 0.33744799999999986 0.45057599999999987 0.8287430000000002 1.0000\n F F13 1.0 0.662552 0.5494239999999998 0.8287430000000002 1.0000\n F F14 1.0 0.1329609999999999 0.554017 0.20326 1.0000\n F F15 1.0 0.695215 0.6855279999999998 0.4323610000000001 1.0000\n F F16 1.0 0.9459829999999999 0.632961 0.70326 1.0000\n F F17 1.0 0.45057599999999987 0.662552 0.171257 1.0000\n F F18 1.0 0.3144719999999998 0.695215 0.567639 1.0000\n F F19 1.0 0.185528 0.8047849999999996 0.9323610000000002 1.0000\n F F20 1.0 0.049424 0.8374479999999997 0.3287430000000001 1.0000\n F F21 1.0 0.554017 0.867039 0.79674 1.0000\n F F22 1.0 0.8047849999999996 0.814472 0.067639 1.0000\n F F23 1.0 0.367039 0.9459829999999999 0.29674 1.0000\n F F24 1.0 0.8374479999999997 0.9505759999999999 0.6712570000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8F24N\n_chemical_formula_sum \"Li8 Fe8 F24 N1\"\n_cell_length_a 8.811519\n_cell_length_b 8.811519\n_cell_length_c 6.203392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.24999999999999994 0.24999999999999994 0.75 1.0000\n Li Li4 1.0 0.75 0.24999999999999994 0.25 1.0000\n Li Li5 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Li Li6 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Li Li7 1.0 0.24999999999999994 0.75 0.25 1.0000\n Li Li8 1.0 0.75 0.75 0.75 1.0000\n Fe Fe1 1.0 0.335668 0.909074 0.716218 1.0000\n Fe Fe2 1.0 0.4090739999999998 0.16433199999999992 0.21621800000000005 1.0000\n Fe Fe3 1.0 0.090926 0.335668 0.283782 1.0000\n Fe Fe4 1.0 0.16433199999999992 0.590926 0.7837820000000001 1.0000\n Fe Fe5 1.0 0.8356679999999996 0.4090739999999998 0.7837820000000001 1.0000\n Fe Fe6 1.0 0.909074 0.664332 0.283782 1.0000\n Fe Fe7 1.0 0.590926 0.8356679999999996 0.21621800000000005 1.0000\n Fe Fe8 1.0 0.664332 0.090926 0.716218 1.0000\n F F1 1.0 0.16255199999999997 0.049424 0.6712570000000001 1.0000\n F F2 1.0 0.632961 0.054017 0.29674 1.0000\n F F3 1.0 0.19521499999999992 0.185528 0.067639 1.0000\n F F4 1.0 0.445983 0.1329609999999999 0.79674 1.0000\n F F5 1.0 0.9505759999999999 0.16255199999999997 0.3287430000000001 1.0000\n F F6 1.0 0.814472 0.19521499999999992 0.9323610000000002 1.0000\n F F7 1.0 0.6855279999999998 0.304785 0.567639 1.0000\n F F8 1.0 0.5494239999999998 0.33744799999999986 0.171257 1.0000\n F F9 1.0 0.054017 0.367039 0.70326 1.0000\n F F10 1.0 0.304785 0.3144719999999998 0.4323610000000001 1.0000\n F F11 1.0 0.867039 0.445983 0.20326 1.0000\n F F12 1.0 0.33744799999999986 0.45057599999999987 0.8287430000000002 1.0000\n F F13 1.0 0.662552 0.5494239999999998 0.8287430000000002 1.0000\n F F14 1.0 0.1329609999999999 0.554017 0.20326 1.0000\n F F15 1.0 0.695215 0.6855279999999998 0.4323610000000001 1.0000\n F F16 1.0 0.9459829999999999 0.632961 0.70326 1.0000\n F F17 1.0 0.45057599999999987 0.662552 0.171257 1.0000\n F F18 1.0 0.3144719999999998 0.695215 0.567639 1.0000\n F F19 1.0 0.185528 0.8047849999999996 0.9323610000000002 1.0000\n F F20 1.0 0.049424 0.8374479999999997 0.3287430000000001 1.0000\n F F21 1.0 0.554017 0.867039 0.79674 1.0000\n F F22 1.0 0.8047849999999996 0.814472 0.067639 1.0000\n F F23 1.0 0.367039 0.9459829999999999 0.29674 1.0000\n F F24 1.0 0.8374479999999997 0.9505759999999999 0.6712570000000001 1.0000\n N N1 1.0 0.44379078499999997 0.152313199 0.292217658 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cee735bc-f584-41d5-9a2a-96c96f71606b", "mp_id": "mp-1519680", "action_prompt": "Insert a Gd atom in the line between atoms at indices 9 and 5, and the inserted atom must be 3.18 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaLaTi4O12\n_chemical_formula_sum \"Na1 La1 Ti4 O12\"\n_cell_length_a 5.44900287\n_cell_length_b 5.44900287\n_cell_length_c 7.87305644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00667187\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.00800763 0.9919923699999998 0.5 1.0000\n La La1 1.0 0.4870391 0.5129609 0.0 1.0000\n Ti Ti1 1.0 0.50196699 0.0061729 0.2645017700000002 1.0000\n Ti Ti2 1.0 0.50196699 0.0061729 0.7354982300000004 1.0000\n Ti Ti3 1.0 0.9938271 0.49803300999999994 0.7354982300000004 1.0000\n Ti Ti4 1.0 0.9938271 0.49803300999999994 0.2645017700000002 1.0000\n O O1 1.0 0.27300905 0.2736904 0.23398539000000007 1.0000\n O O2 1.0 0.7263096 0.72699095 0.23398539000000007 1.0000\n O O3 1.0 0.7263096 0.72699095 0.76601461 1.0000\n O O4 1.0 0.27300905 0.2736904 0.76601461 1.0000\n O O5 1.0 0.24233671 0.7576632900000001 0.2206102000000001 1.0000\n O O6 1.0 0.77199635 0.22800365 0.27049225 1.0000\n O O7 1.0 0.77199635 0.22800365 0.7295077500000003 1.0000\n O O8 1.0 0.24233671 0.7576632900000001 0.7793898000000004 1.0000\n O O9 1.0 0.51901868 0.027474709999999996 0.0 1.0000\n O O10 1.0 0.4668465 0.9828287899999999 0.5 1.0000\n O O11 1.0 0.9725252899999999 0.48098131999999993 0.0 1.0000\n O O12 1.0 0.01717121 0.5331535 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaLaTi4O12Gd\n_chemical_formula_sum \"Na1 La1 Ti4 O12 Gd1\"\n_cell_length_a 5.44900287\n_cell_length_b 5.44900287\n_cell_length_c 7.87305644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00667187\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.00800763 0.9919923699999998 0.5 1.0000\n La La1 1.0 0.4870391 0.5129609 0.0 1.0000\n Ti Ti1 1.0 0.50196699 0.0061729 0.2645017700000002 1.0000\n Ti Ti2 1.0 0.50196699 0.0061729 0.7354982300000004 1.0000\n Ti Ti3 1.0 0.9938271 0.49803300999999994 0.7354982300000004 1.0000\n Ti Ti4 1.0 0.9938271 0.49803300999999994 0.2645017700000002 1.0000\n O O1 1.0 0.27300905 0.2736904 0.23398539000000007 1.0000\n O O2 1.0 0.7263096 0.72699095 0.23398539000000007 1.0000\n O O3 1.0 0.7263096 0.72699095 0.76601461 1.0000\n O O4 1.0 0.27300905 0.2736904 0.76601461 1.0000\n O O5 1.0 0.24233671 0.7576632900000001 0.2206102000000001 1.0000\n O O6 1.0 0.77199635 0.22800365 0.27049225 1.0000\n O O7 1.0 0.77199635 0.22800365 0.7295077500000003 1.0000\n O O8 1.0 0.24233671 0.7576632900000001 0.7793898000000004 1.0000\n O O9 1.0 0.51901868 0.027474709999999996 0.0 1.0000\n O O10 1.0 0.4668465 0.9828287899999999 0.5 1.0000\n O O11 1.0 0.9725252899999999 0.48098131999999993 0.0 1.0000\n O O12 1.0 0.01717121 0.5331535 0.5 1.0000\n Gd Gd1 1.0 0.6752255219000001 0.39887357638 0.48617044528000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b94d1b4-a7b5-4efa-832a-71cc19b5ee95", "mp_id": "mp-771159", "action_prompt": "Insert a Th atom in the line between atoms at indices 26 and 18, and the inserted atom must be 2.21 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6W2O16\n_chemical_formula_sum \"Li4 V6 W2 O16\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6W2O16Th\n_chemical_formula_sum \"Li4 V6 W2 O16 Th1\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n Th Th1 1.0 0.6945926129999996 0.6854853270000001 0.26815518 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6fa71228-a253-4c4e-9bde-8b5a1087002d", "mp_id": "mp-16136", "action_prompt": "Insert a Fr atom in the line between atoms at indices 17 and 8, and the inserted atom must be 4.64 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14Fr\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14 Fr1\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n Fr Fr1 1.0 0.5309231 0.42990114 0.5203359670000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38cc9a5a-21e8-4bb1-b59a-2b43d8eec320", "mp_id": "mp-675042", "action_prompt": "Insert a Pm atom in the line between atoms at indices 20 and 21, and the inserted atom must be 1.33 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Ti8O8\n_chemical_formula_sum \"Mg16 Ti8 O8\"\n_cell_length_a 5.932729\n_cell_length_b 6.12230804\n_cell_length_c 20.971494330000002\n_cell_angle_alpha 82.08305461000002\n_cell_angle_beta 82.36754106\n_cell_angle_gamma 62.10751249999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6268939999999998 0.622805 0.12491199999999997 1.0000\n Mg Mg2 1.0 0.12174899999999998 0.625458 0.12643499999999996 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.622832 0.129399 0.123421 1.0000\n Mg Mg5 1.0 0.8748230000000002 0.875348 0.37487 1.0000\n Mg Mg6 1.0 0.37494599999999995 0.875261 0.374741 1.0000\n Mg Mg7 1.0 0.749301 0.749912 0.25017 1.0000\n Mg Mg8 1.0 0.874577 0.374806 0.37511 1.0000\n Mg Mg9 1.0 0.125177 0.124652 0.62513 1.0000\n Mg Mg10 1.0 0.0 2.0517658622408316e-17 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.625054 0.12473899999999999 0.625259 1.0000\n Mg Mg12 1.0 0.12542300000000003 0.625194 0.62489 1.0000\n Mg Mg13 1.0 0.373106 0.377195 0.875088 1.0000\n Mg Mg14 1.0 0.878251 0.374542 0.873565 1.0000\n Mg Mg15 1.0 0.250699 0.25008800000000003 0.7498299999999999 1.0000\n Mg Mg16 1.0 0.37716800000000017 0.8706009999999998 0.876579 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Ti Ti3 1.0 0.7502 0.249549 0.251269 1.0000\n Ti Ti4 1.0 0.24996499999999996 0.24911300000000003 0.250256 1.0000\n Ti Ti5 1.0 3.7427060114330404e-17 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti7 1.0 0.24979999999999994 0.750451 0.748731 1.0000\n Ti Ti8 1.0 0.7500350000000001 0.7508869999999999 0.7497439999999999 1.0000\n O O1 1.0 0.15541399999999997 0.16457 0.032567 1.0000\n O O2 1.0 0.09075200000000007 0.09125499999999998 0.216169 1.0000\n O O3 1.0 0.40465300000000004 0.412448 0.28272299999999995 1.0000\n O O4 1.0 0.34455800000000003 0.33643200000000006 0.46751899999999996 1.0000\n O O5 1.0 0.655442 0.6635680000000002 0.532481 1.0000\n O O6 1.0 0.909248 0.908745 0.783831 1.0000\n O O7 1.0 0.595347 0.587552 0.717277 1.0000\n O O8 1.0 0.8445860000000001 0.83543 0.9674329999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Ti8O8Pm\n_chemical_formula_sum \"Mg16 Ti8 O8 Pm1\"\n_cell_length_a 5.932729\n_cell_length_b 6.12230804\n_cell_length_c 20.971494330000002\n_cell_angle_alpha 82.08305461000002\n_cell_angle_beta 82.36754106\n_cell_angle_gamma 62.10751249999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6268939999999998 0.622805 0.12491199999999997 1.0000\n Mg Mg2 1.0 0.12174899999999998 0.625458 0.12643499999999996 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.622832 0.129399 0.123421 1.0000\n Mg Mg5 1.0 0.8748230000000002 0.875348 0.37487 1.0000\n Mg Mg6 1.0 0.37494599999999995 0.875261 0.374741 1.0000\n Mg Mg7 1.0 0.749301 0.749912 0.25017 1.0000\n Mg Mg8 1.0 0.874577 0.374806 0.37511 1.0000\n Mg Mg9 1.0 0.125177 0.124652 0.62513 1.0000\n Mg Mg10 1.0 0.0 2.0517658622408316e-17 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.625054 0.12473899999999999 0.625259 1.0000\n Mg Mg12 1.0 0.12542300000000003 0.625194 0.62489 1.0000\n Mg Mg13 1.0 0.373106 0.377195 0.875088 1.0000\n Mg Mg14 1.0 0.878251 0.374542 0.873565 1.0000\n Mg Mg15 1.0 0.250699 0.25008800000000003 0.7498299999999999 1.0000\n Mg Mg16 1.0 0.37716800000000017 0.8706009999999998 0.876579 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Ti Ti3 1.0 0.7502 0.249549 0.251269 1.0000\n Ti Ti4 1.0 0.24996499999999996 0.24911300000000003 0.250256 1.0000\n Ti Ti5 1.0 3.7427060114330404e-17 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti7 1.0 0.24979999999999994 0.750451 0.748731 1.0000\n Ti Ti8 1.0 0.7500350000000001 0.7508869999999999 0.7497439999999999 1.0000\n O O1 1.0 0.15541399999999997 0.16457 0.032567 1.0000\n O O2 1.0 0.09075200000000007 0.09125499999999998 0.216169 1.0000\n O O3 1.0 0.40465300000000004 0.412448 0.28272299999999995 1.0000\n O O4 1.0 0.34455800000000003 0.33643200000000006 0.46751899999999996 1.0000\n O O5 1.0 0.655442 0.6635680000000002 0.532481 1.0000\n O O6 1.0 0.909248 0.908745 0.783831 1.0000\n O O7 1.0 0.595347 0.587552 0.717277 1.0000\n O O8 1.0 0.8445860000000001 0.83543 0.9674329999999998 1.0000\n Pm Pm1 1.0 0.22350000000000003 0.4999999999999999 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83b69475-7cef-45b2-aee6-8c8286f3d400", "mp_id": "mp-1103868", "action_prompt": "Insert a Pa atom in the line between atoms at indices 8 and 0, and the inserted atom must be 2.70 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnRe2O12\n_chemical_formula_sum \"Zn1 Re2 O12\"\n_cell_length_a 6.039789\n_cell_length_b 7.14870953\n_cell_length_c 7.26398357\n_cell_angle_alpha 114.88776908999999\n_cell_angle_beta 85.61737039\n_cell_angle_gamma 113.32795483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Re Re1 1.0 0.08027799999999997 0.36737500000000006 0.670107 1.0000\n Re Re2 1.0 0.919722 0.632625 0.329893 1.0000\n O O1 1.0 0.766145 0.263624 0.688209 1.0000\n O O2 1.0 0.233855 0.7363759999999999 0.311791 1.0000\n O O3 1.0 0.5423080000000001 0.9477840000000002 0.716077 1.0000\n O O4 1.0 0.45769199999999993 0.052216000000000005 0.283923 1.0000\n O O5 1.0 0.13231999999999994 0.3453639999999999 0.4229399999999999 1.0000\n O O6 1.0 0.8676799999999999 0.654636 0.57706 1.0000\n O O7 1.0 0.222103 0.656025 0.857618 1.0000\n O O8 1.0 0.777897 0.343975 0.142382 1.0000\n O O9 1.0 0.635461 0.766839 0.892936 1.0000\n O O10 1.0 0.364539 0.233161 0.107064 1.0000\n O O11 1.0 0.197327 0.204885 0.718931 1.0000\n O O12 1.0 0.802673 0.795115 0.281069 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnRe2O12Pa\n_chemical_formula_sum \"Zn1 Re2 O12 Pa1\"\n_cell_length_a 6.039789\n_cell_length_b 7.14870953\n_cell_length_c 7.26398357\n_cell_angle_alpha 114.88776908999999\n_cell_angle_beta 85.61737039\n_cell_angle_gamma 113.32795483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Re Re1 1.0 0.08027799999999997 0.36737500000000006 0.670107 1.0000\n Re Re2 1.0 0.919722 0.632625 0.329893 1.0000\n O O1 1.0 0.766145 0.263624 0.688209 1.0000\n O O2 1.0 0.233855 0.7363759999999999 0.311791 1.0000\n O O3 1.0 0.5423080000000001 0.9477840000000002 0.716077 1.0000\n O O4 1.0 0.45769199999999993 0.052216000000000005 0.283923 1.0000\n O O5 1.0 0.13231999999999994 0.3453639999999999 0.4229399999999999 1.0000\n O O6 1.0 0.8676799999999999 0.654636 0.57706 1.0000\n O O7 1.0 0.222103 0.656025 0.857618 1.0000\n O O8 1.0 0.777897 0.343975 0.142382 1.0000\n O O9 1.0 0.635461 0.766839 0.892936 1.0000\n O O10 1.0 0.364539 0.233161 0.107064 1.0000\n O O11 1.0 0.197327 0.204885 0.718931 1.0000\n O O12 1.0 0.802673 0.795115 0.281069 1.0000\n Pa Pa1 1.0 0.65185184 0.270364668 0.23832578000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e73b8430-213f-4870-9651-3b77205b5d23", "mp_id": "mp-616196", "action_prompt": "Insert a Db atom in the line between atoms at indices 3 and 12, and the inserted atom must be 2.49 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os2C6I4O6\n_chemical_formula_sum \"Os2 C6 I4 O6\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os2C6I4O6Db\n_chemical_formula_sum \"Os2 C6 I4 O6 Db1\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n Db Db1 1.0 0.5470924530000001 0.15040020599999998 0.8608947210000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b37c4a62-1e82-4d98-9d5a-484eff49dd1a", "mp_id": "mp-559695", "action_prompt": "Insert a As atom in the line between atoms at indices 0 and 1, and the inserted atom must be 5.02 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2RbBiF6\n_chemical_formula_sum \"Cs2 Rb1 Bi1 F6\"\n_cell_length_a 7.0531073\n_cell_length_b 7.053107299999999\n_cell_length_c 7.0531073\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Cs Cs2 1.0 0.7499999999999992 0.75 0.75 1.0000\n Rb Rb1 1.0 0.5 0.49999999999999994 0.49999999999999983 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7714609999999995 0.771461 0.228539 1.0000\n F F2 1.0 0.22853899999999994 0.771461 0.771461 1.0000\n F F3 1.0 0.2285389999999999 0.22853899999999996 0.771461 1.0000\n F F4 1.0 0.7714609999999996 0.22853899999999996 0.771461 1.0000\n F F5 1.0 0.22853899999999994 0.771461 0.228539 1.0000\n F F6 1.0 0.7714609999999996 0.2285390000000001 0.228539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2RbBiF6As\n_chemical_formula_sum \"Cs2 Rb1 Bi1 F6 As1\"\n_cell_length_a 7.0531073\n_cell_length_b 7.053107299999999\n_cell_length_c 7.0531073\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Cs Cs2 1.0 0.7499999999999992 0.75 0.75 1.0000\n Rb Rb1 1.0 0.5 0.49999999999999994 0.49999999999999983 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7714609999999995 0.771461 0.228539 1.0000\n F F2 1.0 0.22853899999999994 0.771461 0.771461 1.0000\n F F3 1.0 0.2285389999999999 0.22853899999999996 0.771461 1.0000\n F F4 1.0 0.7714609999999996 0.22853899999999996 0.771461 1.0000\n F F5 1.0 0.22853899999999994 0.771461 0.228539 1.0000\n F F6 1.0 0.7714609999999996 0.2285390000000001 0.228539 1.0000\n As As1 1.0 0.5404999999999996 0.5405000000000001 0.5404999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c16b7fae-3604-427d-9806-b7fd566c5dfd", "mp_id": "mp-850538", "action_prompt": "Insert a Zn atom in the line between atoms at indices 8 and 20, and the inserted atom must be 4.95 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Fe3SnP6O24\n_chemical_formula_sum \"Mn2 Fe3 Sn1 P6 O24\"\n_cell_length_a 8.67517235\n_cell_length_b 8.67517235\n_cell_length_c 8.67517196\n_cell_angle_alpha 60.15159120999999\n_cell_angle_beta 60.15159120999999\n_cell_angle_gamma 60.15158984000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9964690000000003 0.9964690000000002 0.9964689999999998 1.0000\n Mn Mn2 1.0 0.5006629999999996 0.5006630000000003 0.500663 1.0000\n Fe Fe1 1.0 0.8539059999999997 0.8539060000000002 0.8539059999999997 1.0000\n Fe Fe2 1.0 0.6465339999999998 0.6465340000000004 0.6465339999999999 1.0000\n Fe Fe3 1.0 0.35458499999999976 0.3545850000000003 0.354585 1.0000\n Sn Sn1 1.0 0.14454399999999998 0.144544 0.144544 1.0000\n P P1 1.0 0.7466149999999998 0.45940600000000015 0.04515399999999998 1.0000\n P P2 1.0 0.45940600000000004 0.04515400000000001 0.746615 1.0000\n P P3 1.0 0.045154 0.7466150000000001 0.4594059999999998 1.0000\n P P4 1.0 0.952878 0.252042 0.548012 1.0000\n P P5 1.0 0.5480119999999998 0.9528780000000003 0.252042 1.0000\n P P6 1.0 0.25204200000000004 0.5480120000000002 0.9528779999999999 1.0000\n O O1 1.0 0.8900330000000001 0.684245 0.49674599999999985 1.0000\n O O2 1.0 0.684245 0.496746 0.890033 1.0000\n O O3 1.0 0.9380000000000004 0.08899100000000014 0.7402649999999996 1.0000\n O O4 1.0 0.4967459999999998 0.8900330000000006 0.684245 1.0000\n O O5 1.0 0.9840330000000002 0.1900610000000002 0.3928749999999998 1.0000\n O O6 1.0 0.7583209999999998 0.41342100000000004 0.563251 1.0000\n O O7 1.0 0.740265 0.9380000000000002 0.088991 1.0000\n O O8 1.0 0.5632509999999995 0.7583210000000004 0.413421 1.0000\n O O9 1.0 0.8132539999999999 0.6121750000000004 0.005954 1.0000\n O O10 1.0 0.41342100000000004 0.5632510000000003 0.7583209999999998 1.0000\n O O11 1.0 0.9097089999999998 0.2612260000000002 0.05915999999999999 1.0000\n O O12 1.0 0.612176 0.005954000000000033 0.813254 1.0000\n O O13 1.0 0.3928749999999999 0.9840330000000004 0.19006099999999998 1.0000\n O O14 1.0 0.0889910000000002 0.7402650000000001 0.9379999999999996 1.0000\n O O15 1.0 0.5874319999999997 0.44102300000000016 0.241287 1.0000\n O O16 1.0 0.19006100000000015 0.39287500000000003 0.9840329999999997 1.0000\n O O17 1.0 0.44102299999999994 0.241287 0.587432 1.0000\n O O18 1.0 0.2612260000000001 0.0591600000000001 0.9097089999999997 1.0000\n O O19 1.0 0.241287 0.5874320000000001 0.44102299999999983 1.0000\n O O20 1.0 0.005953999999999933 0.8132540000000004 0.6121749999999998 1.0000\n O O21 1.0 0.5026909999999999 0.1127590000000001 0.31227999999999995 1.0000\n O O22 1.0 0.05916000000000003 0.909709 0.2612259999999999 1.0000\n O O23 1.0 0.31228000000000006 0.502691 0.11275899999999998 1.0000\n O O24 1.0 0.11275899999999997 0.31228 0.502691 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Fe3SnP6O24Zn\n_chemical_formula_sum \"Mn2 Fe3 Sn1 P6 O24 Zn1\"\n_cell_length_a 8.67517235\n_cell_length_b 8.67517235\n_cell_length_c 8.67517196\n_cell_angle_alpha 60.15159120999999\n_cell_angle_beta 60.15159120999999\n_cell_angle_gamma 60.15158984000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9964690000000003 0.9964690000000002 0.9964689999999998 1.0000\n Mn Mn2 1.0 0.5006629999999996 0.5006630000000003 0.500663 1.0000\n Fe Fe1 1.0 0.8539059999999997 0.8539060000000002 0.8539059999999997 1.0000\n Fe Fe2 1.0 0.6465339999999998 0.6465340000000004 0.6465339999999999 1.0000\n Fe Fe3 1.0 0.35458499999999976 0.3545850000000003 0.354585 1.0000\n Sn Sn1 1.0 0.14454399999999998 0.144544 0.144544 1.0000\n P P1 1.0 0.7466149999999998 0.45940600000000015 0.04515399999999998 1.0000\n P P2 1.0 0.45940600000000004 0.04515400000000001 0.746615 1.0000\n P P3 1.0 0.045154 0.7466150000000001 0.4594059999999998 1.0000\n P P4 1.0 0.952878 0.252042 0.548012 1.0000\n P P5 1.0 0.5480119999999998 0.9528780000000003 0.252042 1.0000\n P P6 1.0 0.25204200000000004 0.5480120000000002 0.9528779999999999 1.0000\n O O1 1.0 0.8900330000000001 0.684245 0.49674599999999985 1.0000\n O O2 1.0 0.684245 0.496746 0.890033 1.0000\n O O3 1.0 0.9380000000000004 0.08899100000000014 0.7402649999999996 1.0000\n O O4 1.0 0.4967459999999998 0.8900330000000006 0.684245 1.0000\n O O5 1.0 0.9840330000000002 0.1900610000000002 0.3928749999999998 1.0000\n O O6 1.0 0.7583209999999998 0.41342100000000004 0.563251 1.0000\n O O7 1.0 0.740265 0.9380000000000002 0.088991 1.0000\n O O8 1.0 0.5632509999999995 0.7583210000000004 0.413421 1.0000\n O O9 1.0 0.8132539999999999 0.6121750000000004 0.005954 1.0000\n O O10 1.0 0.41342100000000004 0.5632510000000003 0.7583209999999998 1.0000\n O O11 1.0 0.9097089999999998 0.2612260000000002 0.05915999999999999 1.0000\n O O12 1.0 0.612176 0.005954000000000033 0.813254 1.0000\n O O13 1.0 0.3928749999999999 0.9840330000000004 0.19006099999999998 1.0000\n O O14 1.0 0.0889910000000002 0.7402650000000001 0.9379999999999996 1.0000\n O O15 1.0 0.5874319999999997 0.44102300000000016 0.241287 1.0000\n O O16 1.0 0.19006100000000015 0.39287500000000003 0.9840329999999997 1.0000\n O O17 1.0 0.44102299999999994 0.241287 0.587432 1.0000\n O O18 1.0 0.2612260000000001 0.0591600000000001 0.9097089999999997 1.0000\n O O19 1.0 0.241287 0.5874320000000001 0.44102299999999983 1.0000\n O O20 1.0 0.005953999999999933 0.8132540000000004 0.6121749999999998 1.0000\n O O21 1.0 0.5026909999999999 0.1127590000000001 0.31227999999999995 1.0000\n O O22 1.0 0.05916000000000003 0.909709 0.2612259999999999 1.0000\n O O23 1.0 0.31228000000000006 0.502691 0.11275899999999998 1.0000\n O O24 1.0 0.11275899999999997 0.31228 0.502691 1.0000\n Zn Zn1 1.0 0.7180095999999999 0.6288455600000004 0.062182048000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54356471-d33c-4c71-9d0a-5bf28a5d73b0", "mp_id": "mp-1190089", "action_prompt": "Insert a Cd atom in the line between atoms at indices 6 and 13, and the inserted atom must be 3.94 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Hf4Br18\n_chemical_formula_sum \"Cs2 Hf4 Br18\"\n_cell_length_a 6.88181403\n_cell_length_b 10.17559558\n_cell_length_c 13.247795399999998\n_cell_angle_alpha 66.70110233\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5914129800000001 0.5 0.7500000000000001 1.0000\n Cs Cs2 1.0 0.40858702 0.4999999999999999 0.25 1.0000\n Hf Hf1 1.0 0.25466249 0.82532507 0.86655024 1.0000\n Hf Hf2 1.0 0.7453375100000003 0.17467493 0.13344976 1.0000\n Hf Hf3 1.0 0.25466249 0.17467492999999995 0.63344976 1.0000\n Hf Hf4 1.0 0.7453375100000003 0.82532507 0.3665502400000001 1.0000\n Br Br1 1.0 0.09961784 0.79423897 0.04438229 1.0000\n Br Br2 1.0 0.90038216 0.2057610299999999 0.9556177100000001 1.0000\n Br Br3 1.0 0.09961784 0.2057610299999999 0.4556177100000001 1.0000\n Br Br4 1.0 0.90038216 0.79423897 0.54438229 1.0000\n Br Br5 1.0 0.10595802 0.6125774299999999 0.8444117500000001 1.0000\n Br Br6 1.0 0.8940419800000002 0.3874225700000001 0.15558825 1.0000\n Br Br7 1.0 0.10595802 0.3874225699999999 0.6555882500000001 1.0000\n Br Br8 1.0 0.8940419800000002 0.6125774299999999 0.34441175 1.0000\n Br Br9 1.0 0.9630904 8.728515325882529e-17 0.7500000000000001 1.0000\n Br Br10 1.0 0.0369096 0.0 0.25 1.0000\n Br Br11 1.0 0.4057169700000001 0.08462366000000007 0.8427743 1.0000\n Br Br12 1.0 0.5942830300000002 0.9153763399999999 0.1572257 1.0000\n Br Br13 1.0 0.4057169700000001 0.9153763399999999 0.6572257 1.0000\n Br Br14 1.0 0.5942830300000002 0.08462365999999999 0.3427743 1.0000\n Br Br15 1.0 0.57439165 0.70726995 0.9428384900000001 1.0000\n Br Br16 1.0 0.4256083500000001 0.29273005 0.05716151 1.0000\n Br Br17 1.0 0.57439165 0.29273004999999996 0.55716151 1.0000\n Br Br18 1.0 0.4256083500000001 0.7072699500000001 0.44283849 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Hf4Br18Cd\n_chemical_formula_sum \"Cs2 Hf4 Br18 Cd1\"\n_cell_length_a 6.88181403\n_cell_length_b 10.17559558\n_cell_length_c 13.247795399999998\n_cell_angle_alpha 66.70110233\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5914129800000001 0.5 0.7500000000000001 1.0000\n Cs Cs2 1.0 0.40858702 0.4999999999999999 0.25 1.0000\n Hf Hf1 1.0 0.25466249 0.82532507 0.86655024 1.0000\n Hf Hf2 1.0 0.7453375100000003 0.17467493 0.13344976 1.0000\n Hf Hf3 1.0 0.25466249 0.17467492999999995 0.63344976 1.0000\n Hf Hf4 1.0 0.7453375100000003 0.82532507 0.3665502400000001 1.0000\n Br Br1 1.0 0.09961784 0.79423897 0.04438229 1.0000\n Br Br2 1.0 0.90038216 0.2057610299999999 0.9556177100000001 1.0000\n Br Br3 1.0 0.09961784 0.2057610299999999 0.4556177100000001 1.0000\n Br Br4 1.0 0.90038216 0.79423897 0.54438229 1.0000\n Br Br5 1.0 0.10595802 0.6125774299999999 0.8444117500000001 1.0000\n Br Br6 1.0 0.8940419800000002 0.3874225700000001 0.15558825 1.0000\n Br Br7 1.0 0.10595802 0.3874225699999999 0.6555882500000001 1.0000\n Br Br8 1.0 0.8940419800000002 0.6125774299999999 0.34441175 1.0000\n Br Br9 1.0 0.9630904 8.728515325882529e-17 0.7500000000000001 1.0000\n Br Br10 1.0 0.0369096 0.0 0.25 1.0000\n Br Br11 1.0 0.4057169700000001 0.08462366000000007 0.8427743 1.0000\n Br Br12 1.0 0.5942830300000002 0.9153763399999999 0.1572257 1.0000\n Br Br13 1.0 0.4057169700000001 0.9153763399999999 0.6572257 1.0000\n Br Br14 1.0 0.5942830300000002 0.08462365999999999 0.3427743 1.0000\n Br Br15 1.0 0.57439165 0.70726995 0.9428384900000001 1.0000\n Br Br16 1.0 0.4256083500000001 0.29273005 0.05716151 1.0000\n Br Br17 1.0 0.57439165 0.29273004999999996 0.55716151 1.0000\n Br Br18 1.0 0.4256083500000001 0.7072699500000001 0.44283849 1.0000\n Cd Cd1 1.0 0.5754778998600001 0.6854237075399999 0.22409993654000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87b3d3dd-81e4-45eb-bed7-46f5428e54d2", "mp_id": "mp-1219192", "action_prompt": "Insert a B atom in the line between atoms at indices 6 and 1, and the inserted atom must be 3.34 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmErTi2Fe16Co6\n_chemical_formula_sum \"Sm1 Er1 Ti2 Fe16 Co6\"\n_cell_length_a 4.711358\n_cell_length_b 6.4268911\n_cell_length_c 11.94269413\n_cell_angle_alpha 90.00254284\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.50206514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.502629 0.005258 0.502827 1.0000\n Er Er1 1.0 0.0031259999999999994 0.006251999999999999 0.0027630000000000003 1.0000\n Ti Ti1 1.0 0.312096 0.624192 0.310811 1.0000\n Ti Ti2 1.0 0.8120249999999999 0.624049 0.8134030000000002 1.0000\n Fe Fe1 1.0 0.39004400000000006 0.7800880000000001 0.10862600000000001 1.0000\n Fe Fe2 1.0 0.888272 0.7765439999999999 0.612106 1.0000\n Fe Fe3 1.0 0.11117599999999996 0.22235199999999997 0.387357 1.0000\n Fe Fe4 1.0 0.609387 0.218773 0.890866 1.0000\n Fe Fe5 1.0 0.886455 0.772911 0.385739 1.0000\n Fe Fe6 1.0 0.388201 0.776402 0.8890370000000002 1.0000\n Fe Fe7 1.0 0.616063 0.23212599999999997 0.115249 1.0000\n Fe Fe8 1.0 0.11798399999999999 0.235967 0.618783 1.0000\n Fe Fe9 1.0 0.2516539999999999 0.002905 0.24856900000000004 1.0000\n Fe Fe10 1.0 0.7523669999999997 0.0027 0.7516120000000001 1.0000\n Fe Fe11 1.0 0.751251 0.002905 0.24856900000000004 1.0000\n Fe Fe12 1.0 0.250333 0.0027 0.7516120000000001 1.0000\n Fe Fe13 1.0 0.499538 0.50032 0.501479 1.0000\n Fe Fe14 1.0 0.9995209999999999 0.500085 0.00148 1.0000\n Fe Fe15 1.0 0.0007819999999999791 0.50032 0.501479 1.0000\n Fe Fe16 1.0 0.500564 0.500085 0.00148 1.0000\n Co Co1 1.0 0.6814829999999998 0.362967 0.320795 1.0000\n Co Co2 1.0 0.180519 0.361037 0.823503 1.0000\n Co Co3 1.0 0.8226979999999999 0.645396 0.17950300000000002 1.0000\n Co Co4 1.0 0.3217289999999999 0.643459 0.6824590000000001 1.0000\n Co Co5 1.0 0.17465499999999995 0.34931 0.17372600000000005 1.0000\n Co Co6 1.0 0.6754479999999999 0.35089699999999996 0.6761650000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmErTi2Fe16Co6B\n_chemical_formula_sum \"Sm1 Er1 Ti2 Fe16 Co6 B1\"\n_cell_length_a 4.711358\n_cell_length_b 6.4268911\n_cell_length_c 11.94269413\n_cell_angle_alpha 90.00254284\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.50206514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.502629 0.005258 0.502827 1.0000\n Er Er1 1.0 0.0031259999999999994 0.006251999999999999 0.0027630000000000003 1.0000\n Ti Ti1 1.0 0.312096 0.624192 0.310811 1.0000\n Ti Ti2 1.0 0.8120249999999999 0.624049 0.8134030000000002 1.0000\n Fe Fe1 1.0 0.39004400000000006 0.7800880000000001 0.10862600000000001 1.0000\n Fe Fe2 1.0 0.888272 0.7765439999999999 0.612106 1.0000\n Fe Fe3 1.0 0.11117599999999996 0.22235199999999997 0.387357 1.0000\n Fe Fe4 1.0 0.609387 0.218773 0.890866 1.0000\n Fe Fe5 1.0 0.886455 0.772911 0.385739 1.0000\n Fe Fe6 1.0 0.388201 0.776402 0.8890370000000002 1.0000\n Fe Fe7 1.0 0.616063 0.23212599999999997 0.115249 1.0000\n Fe Fe8 1.0 0.11798399999999999 0.235967 0.618783 1.0000\n Fe Fe9 1.0 0.2516539999999999 0.002905 0.24856900000000004 1.0000\n Fe Fe10 1.0 0.7523669999999997 0.0027 0.7516120000000001 1.0000\n Fe Fe11 1.0 0.751251 0.002905 0.24856900000000004 1.0000\n Fe Fe12 1.0 0.250333 0.0027 0.7516120000000001 1.0000\n Fe Fe13 1.0 0.499538 0.50032 0.501479 1.0000\n Fe Fe14 1.0 0.9995209999999999 0.500085 0.00148 1.0000\n Fe Fe15 1.0 0.0007819999999999791 0.50032 0.501479 1.0000\n Fe Fe16 1.0 0.500564 0.500085 0.00148 1.0000\n Co Co1 1.0 0.6814829999999998 0.362967 0.320795 1.0000\n Co Co2 1.0 0.180519 0.361037 0.823503 1.0000\n Co Co3 1.0 0.8226979999999999 0.645396 0.17950300000000002 1.0000\n Co Co4 1.0 0.3217289999999999 0.643459 0.6824590000000001 1.0000\n Co Co5 1.0 0.17465499999999995 0.34931 0.17372600000000005 1.0000\n Co Co6 1.0 0.6754479999999999 0.35089699999999996 0.6761650000000001 1.0000\n B B1 1.0 0.035432950000000005 0.07086590000000002 0.11775660600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f7a3b2b-af00-44ce-8fd7-f63cfe89f4b9", "mp_id": "mp-29239", "action_prompt": "Insert a C atom in the line between atoms at indices 11 and 0, and the inserted atom must be 0.47 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu4B8Ru4\n_chemical_formula_sum \"Lu4 B8 Ru4\"\n_cell_length_a 5.23437906\n_cell_length_b 5.79218908\n_cell_length_c 6.26149198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.25 0.51051138 0.66618476 1.0000\n Lu Lu2 1.0 0.75 0.48948862 0.3338152399999999 1.0000\n Lu Lu3 1.0 0.25 0.01051138 0.83381524 1.0000\n Lu Lu4 1.0 0.75 0.98948862 0.16618476 1.0000\n B B1 1.0 0.91682449 0.13580448 0.5361163 1.0000\n B B2 1.0 0.41682448999999994 0.8641955200000001 0.4638837 1.0000\n B B3 1.0 0.58317551 0.6358044800000001 0.9638836999999999 1.0000\n B B4 1.0 0.08317551 0.36419552 0.0361163 1.0000\n B B5 1.0 0.08317551 0.8641955200000001 0.4638837 1.0000\n B B6 1.0 0.91682449 0.6358044800000001 0.9638836999999999 1.0000\n B B7 1.0 0.41682448999999994 0.36419552 0.0361163 1.0000\n B B8 1.0 0.58317551 0.13580448 0.5361163 1.0000\n Ru Ru1 1.0 0.75 0.81937719 0.68112952 1.0000\n Ru Ru2 1.0 0.75 0.31937719000000003 0.81887048 1.0000\n Ru Ru3 1.0 0.25 0.18062281000000002 0.31887048 1.0000\n Ru Ru4 1.0 0.25 0.68062281 0.18112952 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu4B8Ru4C\n_chemical_formula_sum \"Lu4 B8 Ru4 C1\"\n_cell_length_a 5.23437906\n_cell_length_b 5.79218908\n_cell_length_c 6.26149198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.25 0.51051138 0.66618476 1.0000\n Lu Lu2 1.0 0.75 0.48948862 0.3338152399999999 1.0000\n Lu Lu3 1.0 0.25 0.01051138 0.83381524 1.0000\n Lu Lu4 1.0 0.75 0.98948862 0.16618476 1.0000\n B B1 1.0 0.91682449 0.13580448 0.5361163 1.0000\n B B2 1.0 0.41682448999999994 0.8641955200000001 0.4638837 1.0000\n B B3 1.0 0.58317551 0.6358044800000001 0.9638836999999999 1.0000\n B B4 1.0 0.08317551 0.36419552 0.0361163 1.0000\n B B5 1.0 0.08317551 0.8641955200000001 0.4638837 1.0000\n B B6 1.0 0.91682449 0.6358044800000001 0.9638836999999999 1.0000\n B B7 1.0 0.41682448999999994 0.36419552 0.0361163 1.0000\n B B8 1.0 0.58317551 0.13580448 0.5361163 1.0000\n Ru Ru1 1.0 0.75 0.81937719 0.68112952 1.0000\n Ru Ru2 1.0 0.75 0.31937719000000003 0.81887048 1.0000\n Ru Ru3 1.0 0.25 0.18062281000000002 0.31887048 1.0000\n Ru Ru4 1.0 0.25 0.68062281 0.18112952 1.0000\n C C1 1.0 0.52886790187 0.19688170470000002 0.55731745898 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d58a799a-d5f4-4842-a5c4-cc4209cf5d60", "mp_id": "mp-555986", "action_prompt": "Insert a Fl atom in the line between atoms at indices 26 and 35, and the inserted atom must be 1.43 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural As2C2S6N4F22\n_chemical_formula_sum \"As2 C2 S6 N4 F22\"\n_cell_length_a 6.318984\n_cell_length_b 7.2213999\n_cell_length_c 13.37401907\n_cell_angle_alpha 95.59998720999998\n_cell_angle_beta 96.66692612\n_cell_angle_gamma 104.08669523999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.482677 0.7573400000000003 0.830207 1.0000\n As As2 1.0 0.517323 0.24266000000000004 0.169793 1.0000\n C C1 1.0 0.07186999999999998 0.758704 0.270717 1.0000\n C C2 1.0 0.92813 0.241296 0.729283 1.0000\n S S1 1.0 0.186769 0.749493 0.403222 1.0000\n S S2 1.0 0.8132309999999999 0.250507 0.596778 1.0000\n S S3 1.0 0.873838 0.854163 0.126024 1.0000\n S S4 1.0 0.8808489999999998 0.389751 0.830656 1.0000\n S S5 1.0 0.12616199999999989 0.14583699999999997 0.8739759999999999 1.0000\n S S6 1.0 0.11915099999999999 0.610249 0.169344 1.0000\n N N1 1.0 0.9844610000000001 0.69149 0.083277 1.0000\n N N2 1.0 0.04830100000000001 0.12528700000000004 0.75279 1.0000\n N N3 1.0 0.015539000000000013 0.30851 0.916723 1.0000\n N N4 1.0 0.9516989999999997 0.874713 0.24721 1.0000\n F F1 1.0 0.2547440000000001 0.20867100000000008 0.09354 1.0000\n F F2 1.0 0.35881299999999994 0.760231 0.942309 1.0000\n F F3 1.0 0.528402 0.012327 0.83682 1.0000\n F F4 1.0 0.22152499999999997 0.7245460000000001 0.756966 1.0000\n F F5 1.0 0.17075000000000004 0.5235070000000001 0.373279 1.0000\n F F6 1.0 0.9413599999999999 0.6949970000000003 0.432783 1.0000\n F F7 1.0 0.745256 0.7913290000000001 0.90646 1.0000\n F F8 1.0 0.471598 0.9876730000000002 0.16318 1.0000\n F F9 1.0 0.38859 0.246501 0.279469 1.0000\n F F10 1.0 0.794462 0.026282000000000007 0.56715 1.0000\n F F11 1.0 0.778475 0.27545400000000003 0.243034 1.0000\n F F12 1.0 0.567531 0.197857 0.627741 1.0000\n F F13 1.0 0.82925 0.47649300000000006 0.626721 1.0000\n F F14 1.0 0.286512 0.736544 0.516167 1.0000\n F F15 1.0 0.641187 0.239769 0.057691 1.0000\n F F16 1.0 0.43246900000000005 0.8021430000000002 0.37225899999999995 1.0000\n F F17 1.0 0.560403 0.49778900000000015 0.175534 1.0000\n F F18 1.0 0.61141 0.7534990000000003 0.720531 1.0000\n F F19 1.0 0.20553800000000003 0.9737180000000002 0.43285 1.0000\n F F20 1.0 0.713488 0.263456 0.483833 1.0000\n F F21 1.0 0.439597 0.502211 0.824466 1.0000\n F F22 1.0 0.058639999999999984 0.305003 0.567217 1.0000\n", "output": "data_image0\n_chemical_formula_structural As2C2S6N4F22Fl\n_chemical_formula_sum \"As2 C2 S6 N4 F22 Fl1\"\n_cell_length_a 6.318984\n_cell_length_b 7.2213999\n_cell_length_c 13.37401907\n_cell_angle_alpha 95.59998720999998\n_cell_angle_beta 96.66692612\n_cell_angle_gamma 104.08669523999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.482677 0.7573400000000003 0.830207 1.0000\n As As2 1.0 0.517323 0.24266000000000004 0.169793 1.0000\n C C1 1.0 0.07186999999999998 0.758704 0.270717 1.0000\n C C2 1.0 0.92813 0.241296 0.729283 1.0000\n S S1 1.0 0.186769 0.749493 0.403222 1.0000\n S S2 1.0 0.8132309999999999 0.250507 0.596778 1.0000\n S S3 1.0 0.873838 0.854163 0.126024 1.0000\n S S4 1.0 0.8808489999999998 0.389751 0.830656 1.0000\n S S5 1.0 0.12616199999999989 0.14583699999999997 0.8739759999999999 1.0000\n S S6 1.0 0.11915099999999999 0.610249 0.169344 1.0000\n N N1 1.0 0.9844610000000001 0.69149 0.083277 1.0000\n N N2 1.0 0.04830100000000001 0.12528700000000004 0.75279 1.0000\n N N3 1.0 0.015539000000000013 0.30851 0.916723 1.0000\n N N4 1.0 0.9516989999999997 0.874713 0.24721 1.0000\n F F1 1.0 0.2547440000000001 0.20867100000000008 0.09354 1.0000\n F F2 1.0 0.35881299999999994 0.760231 0.942309 1.0000\n F F3 1.0 0.528402 0.012327 0.83682 1.0000\n F F4 1.0 0.22152499999999997 0.7245460000000001 0.756966 1.0000\n F F5 1.0 0.17075000000000004 0.5235070000000001 0.373279 1.0000\n F F6 1.0 0.9413599999999999 0.6949970000000003 0.432783 1.0000\n F F7 1.0 0.745256 0.7913290000000001 0.90646 1.0000\n F F8 1.0 0.471598 0.9876730000000002 0.16318 1.0000\n F F9 1.0 0.38859 0.246501 0.279469 1.0000\n F F10 1.0 0.794462 0.026282000000000007 0.56715 1.0000\n F F11 1.0 0.778475 0.27545400000000003 0.243034 1.0000\n F F12 1.0 0.567531 0.197857 0.627741 1.0000\n F F13 1.0 0.82925 0.47649300000000006 0.626721 1.0000\n F F14 1.0 0.286512 0.736544 0.516167 1.0000\n F F15 1.0 0.641187 0.239769 0.057691 1.0000\n F F16 1.0 0.43246900000000005 0.8021430000000002 0.37225899999999995 1.0000\n F F17 1.0 0.560403 0.49778900000000015 0.175534 1.0000\n F F18 1.0 0.61141 0.7534990000000003 0.720531 1.0000\n F F19 1.0 0.20553800000000003 0.9737180000000002 0.43285 1.0000\n F F20 1.0 0.713488 0.263456 0.483833 1.0000\n F F21 1.0 0.439597 0.502211 0.824466 1.0000\n F F22 1.0 0.058639999999999984 0.305003 0.567217 1.0000\n Fl Fl1 1.0 0.59344334 0.42401706000000006 0.608512776 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49bd8413-ed3d-454a-b457-3e5db027a01d", "mp_id": "mp-1223688", "action_prompt": "Insert a Bi atom in the line between atoms at indices 1 and 16, and the inserted atom must be 2.76 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Fe10Bi8O30\n_chemical_formula_sum \"La2 Fe10 Bi8 O30\"\n_cell_length_a 5.583138\n_cell_length_b 12.52827421\n_cell_length_c 9.677179550000002\n_cell_angle_alpha 97.24303101\n_cell_angle_beta 106.78181927\n_cell_angle_gamma 102.87975701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37070399999999987 0.173119 0.567239 1.0000\n La La2 1.0 0.16874500000000003 0.5660390000000001 0.768493 1.0000\n Fe Fe1 1.0 0.515065 0.11414100000000002 0.913205 1.0000\n Fe Fe2 1.0 0.309655 0.508014 0.108633 1.0000\n Fe Fe3 1.0 0.10319900000000007 0.9052670000000002 0.3045050000000001 1.0000\n Fe Fe4 1.0 0.9047569999999999 0.306987 0.507707 1.0000\n Fe Fe5 1.0 0.7123599999999999 0.711253 0.710854 1.0000\n Fe Fe6 1.0 0.606683 0.40775100000000003 0.808012 1.0000\n Fe Fe7 1.0 0.4045659999999999 0.805908 0.008186 1.0000\n Fe Fe8 1.0 0.205959 0.206993 0.208503 1.0000\n Fe Fe9 1.0 0.012537000000000081 0.6131810000000001 0.409227 1.0000\n Fe Fe10 1.0 0.814505 0.01041700000000001 0.610953 1.0000\n Bi Bi1 1.0 0.085228 0.28690000000000004 0.890025 1.0000\n Bi Bi2 1.0 0.8760750000000002 0.6835770000000002 0.080787 1.0000\n Bi Bi3 1.0 0.682782 0.08562700000000001 0.282146 1.0000\n Bi Bi4 1.0 0.48590600000000006 0.4829660000000002 0.48099 1.0000\n Bi Bi5 1.0 0.2917690000000001 0.8841040000000002 0.689485 1.0000\n Bi Bi6 1.0 0.9906510000000001 0.9835700000000002 0.9898550000000002 1.0000\n Bi Bi7 1.0 0.7882699999999999 0.38717800000000013 0.18852300000000002 1.0000\n Bi Bi8 1.0 0.5834229999999999 0.78836 0.382232 1.0000\n O O1 1.0 0.3721140000000002 0.950274 0.939904 1.0000\n O O2 1.0 0.780567 0.15189700000000003 0.540903 1.0000\n O O3 1.0 0.5786789999999998 0.549792 0.7404 1.0000\n O O4 1.0 0.17234300000000002 0.3480480000000001 0.142076 1.0000\n O O5 1.0 0.9709099999999999 0.751654 0.33640400000000004 1.0000\n O O6 1.0 0.19411999999999985 0.059730000000000005 0.717422 1.0000\n O O7 1.0 0.582294 0.257772 0.327973 1.0000\n O O8 1.0 0.38535100000000017 0.6582890000000002 0.520849 1.0000\n O O9 1.0 0.9939269999999999 0.459063 0.924871 1.0000\n O O10 1.0 0.7924500000000001 0.8592410000000003 0.12236799999999999 1.0000\n O O11 1.0 0.680866 0.03004400000000001 0.778842 1.0000\n O O12 1.0 0.0730379999999999 0.228863 0.37738 1.0000\n O O13 1.0 0.877611 0.628655 0.5763 1.0000\n O O14 1.0 0.475924 0.43293600000000004 0.980598 1.0000\n O O15 1.0 0.2773669999999999 0.833936 0.180712 1.0000\n O O16 1.0 0.497255 0.762058 0.822013 1.0000\n O O17 1.0 0.8944889999999998 0.961541 0.415957 1.0000\n O O18 1.0 0.708371 0.367352 0.622536 1.0000\n O O19 1.0 0.29385399999999984 0.159044 0.0289 1.0000\n O O20 1.0 0.08903899999999988 0.555403 0.217883 1.0000\n O O21 1.0 0.817589 0.8497110000000002 0.633562 1.0000\n O O22 1.0 0.216164 0.05106900000000002 0.245332 1.0000\n O O23 1.0 0.017268000000000044 0.44776600000000005 0.44395400000000007 1.0000\n O O24 1.0 0.616024 0.2520710000000001 0.8442420000000002 1.0000\n O O25 1.0 0.423673 0.64887 0.047301 1.0000\n O O26 1.0 0.423515 0.9341570000000002 0.476025 1.0000\n O O27 1.0 0.8387679999999998 0.130791 0.082149 1.0000\n O O28 1.0 0.625385 0.529406 0.276438 1.0000\n O O29 1.0 0.21961899999999998 0.33868 0.67839 1.0000\n O O30 1.0 0.029589999999999964 0.731536 0.879752 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Fe10Bi8O30Bi\n_chemical_formula_sum \"La2 Fe10 Bi9 O30\"\n_cell_length_a 5.583138\n_cell_length_b 12.52827421\n_cell_length_c 9.677179550000002\n_cell_angle_alpha 97.24303101\n_cell_angle_beta 106.78181927\n_cell_angle_gamma 102.87975701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37070399999999987 0.173119 0.567239 1.0000\n La La2 1.0 0.16874500000000003 0.5660390000000001 0.768493 1.0000\n Fe Fe1 1.0 0.515065 0.11414100000000002 0.913205 1.0000\n Fe Fe2 1.0 0.309655 0.508014 0.108633 1.0000\n Fe Fe3 1.0 0.10319900000000007 0.9052670000000002 0.3045050000000001 1.0000\n Fe Fe4 1.0 0.9047569999999999 0.306987 0.507707 1.0000\n Fe Fe5 1.0 0.7123599999999999 0.711253 0.710854 1.0000\n Fe Fe6 1.0 0.606683 0.40775100000000003 0.808012 1.0000\n Fe Fe7 1.0 0.4045659999999999 0.805908 0.008186 1.0000\n Fe Fe8 1.0 0.205959 0.206993 0.208503 1.0000\n Fe Fe9 1.0 0.012537000000000081 0.6131810000000001 0.409227 1.0000\n Fe Fe10 1.0 0.814505 0.01041700000000001 0.610953 1.0000\n Bi Bi1 1.0 0.085228 0.28690000000000004 0.890025 1.0000\n Bi Bi2 1.0 0.8760750000000002 0.6835770000000002 0.080787 1.0000\n Bi Bi3 1.0 0.682782 0.08562700000000001 0.282146 1.0000\n Bi Bi4 1.0 0.48590600000000006 0.4829660000000002 0.48099 1.0000\n Bi Bi5 1.0 0.2917690000000001 0.8841040000000002 0.689485 1.0000\n Bi Bi6 1.0 0.9906510000000001 0.9835700000000002 0.9898550000000002 1.0000\n Bi Bi7 1.0 0.7882699999999999 0.38717800000000013 0.18852300000000002 1.0000\n Bi Bi8 1.0 0.5834229999999999 0.78836 0.382232 1.0000\n O O1 1.0 0.3721140000000002 0.950274 0.939904 1.0000\n O O2 1.0 0.780567 0.15189700000000003 0.540903 1.0000\n O O3 1.0 0.5786789999999998 0.549792 0.7404 1.0000\n O O4 1.0 0.17234300000000002 0.3480480000000001 0.142076 1.0000\n O O5 1.0 0.9709099999999999 0.751654 0.33640400000000004 1.0000\n O O6 1.0 0.19411999999999985 0.059730000000000005 0.717422 1.0000\n O O7 1.0 0.582294 0.257772 0.327973 1.0000\n O O8 1.0 0.38535100000000017 0.6582890000000002 0.520849 1.0000\n O O9 1.0 0.9939269999999999 0.459063 0.924871 1.0000\n O O10 1.0 0.7924500000000001 0.8592410000000003 0.12236799999999999 1.0000\n O O11 1.0 0.680866 0.03004400000000001 0.778842 1.0000\n O O12 1.0 0.0730379999999999 0.228863 0.37738 1.0000\n O O13 1.0 0.877611 0.628655 0.5763 1.0000\n O O14 1.0 0.475924 0.43293600000000004 0.980598 1.0000\n O O15 1.0 0.2773669999999999 0.833936 0.180712 1.0000\n O O16 1.0 0.497255 0.762058 0.822013 1.0000\n O O17 1.0 0.8944889999999998 0.961541 0.415957 1.0000\n O O18 1.0 0.708371 0.367352 0.622536 1.0000\n O O19 1.0 0.29385399999999984 0.159044 0.0289 1.0000\n O O20 1.0 0.08903899999999988 0.555403 0.217883 1.0000\n O O21 1.0 0.817589 0.8497110000000002 0.633562 1.0000\n O O22 1.0 0.216164 0.05106900000000002 0.245332 1.0000\n O O23 1.0 0.017268000000000044 0.44776600000000005 0.44395400000000007 1.0000\n O O24 1.0 0.616024 0.2520710000000001 0.8442420000000002 1.0000\n O O25 1.0 0.423673 0.64887 0.047301 1.0000\n O O26 1.0 0.423515 0.9341570000000002 0.476025 1.0000\n O O27 1.0 0.8387679999999998 0.130791 0.082149 1.0000\n O O28 1.0 0.625385 0.529406 0.276438 1.0000\n O O29 1.0 0.21961899999999998 0.33868 0.67839 1.0000\n O O30 1.0 0.029589999999999964 0.731536 0.879752 1.0000\n Bi Bi9 1.0 0.2516631760000002 0.7804148100000003 0.715241608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42b52e9d-a514-45ea-953b-887b24768e01", "mp_id": "mp-698063", "action_prompt": "Insert a Hs atom in the line between atoms at indices 41 and 38, and the inserted atom must be 2.76 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8P8H8O28\n_chemical_formula_sum \"Na8 P8 H8 O28\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8P8H8O28Hs\n_chemical_formula_sum \"Na8 P8 H8 O28 Hs1\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n Hs Hs1 1.0 0.636166296 0.4537920809999999 0.297404955 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5148edde-05df-4ba4-abe7-9f3e9701d70f", "mp_id": "mp-1226178", "action_prompt": "Insert a Pd atom in the line between atoms at indices 15 and 10, and the inserted atom must be 1.49 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr12BP3\n_chemical_formula_sum \"Cr12 B1 P3\"\n_cell_length_a 4.462446\n_cell_length_b 6.68693698\n_cell_length_c 6.7490850799999995\n_cell_angle_alpha 85.43454322\n_cell_angle_beta 108.94953747999999\n_cell_angle_gamma 108.90029558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.06349499999999995 0.029926 0.603371 1.0000\n Cr Cr2 1.0 0.39696499999999996 0.9479589999999998 0.396701 1.0000\n Cr Cr3 1.0 0.9852939999999999 0.384839 0.056616 1.0000\n Cr Cr4 1.0 0.547579 0.618067 0.939087 1.0000\n Cr Cr5 1.0 0.6728389999999997 0.014996000000000004 0.8166970000000001 1.0000\n Cr Cr6 1.0 0.8333779999999998 0.9765219999999999 0.171436 1.0000\n Cr Cr7 1.0 0.33485699999999996 0.173966 0.021593 1.0000\n Cr Cr8 1.0 0.142275 0.815533 0.961694 1.0000\n Cr Cr9 1.0 0.6525 0.676607 0.620019 1.0000\n Cr Cr10 1.0 0.354932 0.332943 0.385299 1.0000\n Cr Cr11 1.0 0.03352699999999994 0.404081 0.677588 1.0000\n Cr Cr12 1.0 0.9794829999999999 0.628372 0.344134 1.0000\n B B1 1.0 0.22068099999999988 0.750702 0.6674799999999999 1.0000\n P P1 1.0 0.7885439999999998 0.248788 0.340678 1.0000\n P P2 1.0 0.5371739999999999 0.329798 0.750677 1.0000\n P P3 1.0 0.4564779999999999 0.6668999999999999 0.24692999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr12BP3Pd\n_chemical_formula_sum \"Cr12 B1 P3 Pd1\"\n_cell_length_a 4.462446\n_cell_length_b 6.68693698\n_cell_length_c 6.7490850799999995\n_cell_angle_alpha 85.43454322\n_cell_angle_beta 108.94953747999999\n_cell_angle_gamma 108.90029558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.06349499999999995 0.029926 0.603371 1.0000\n Cr Cr2 1.0 0.39696499999999996 0.9479589999999998 0.396701 1.0000\n Cr Cr3 1.0 0.9852939999999999 0.384839 0.056616 1.0000\n Cr Cr4 1.0 0.547579 0.618067 0.939087 1.0000\n Cr Cr5 1.0 0.6728389999999997 0.014996000000000004 0.8166970000000001 1.0000\n Cr Cr6 1.0 0.8333779999999998 0.9765219999999999 0.171436 1.0000\n Cr Cr7 1.0 0.33485699999999996 0.173966 0.021593 1.0000\n Cr Cr8 1.0 0.142275 0.815533 0.961694 1.0000\n Cr Cr9 1.0 0.6525 0.676607 0.620019 1.0000\n Cr Cr10 1.0 0.354932 0.332943 0.385299 1.0000\n Cr Cr11 1.0 0.03352699999999994 0.404081 0.677588 1.0000\n Cr Cr12 1.0 0.9794829999999999 0.628372 0.344134 1.0000\n B B1 1.0 0.22068099999999988 0.750702 0.6674799999999999 1.0000\n P P1 1.0 0.7885439999999998 0.248788 0.340678 1.0000\n P P2 1.0 0.5371739999999999 0.329798 0.750677 1.0000\n P P3 1.0 0.4564779999999999 0.6668999999999999 0.24692999999999998 1.0000\n Pd Pd1 1.0 0.297025473 0.5678172370000001 0.40928806599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42f9608f-57f7-4210-93d7-20623608fd7c", "mp_id": "mp-2219347", "action_prompt": "Insert a Kr atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.25 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4Kr\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4 Kr1\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n Kr Kr1 1.0 0.512968716 0.48693889300000004 0.677490811 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ece12b6-f853-4dff-b57e-4cac2f408036", "mp_id": "mp-757032", "action_prompt": "Insert a Au atom in the line between atoms at indices 0 and 2, and the inserted atom must be 3.35 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Er2O6\n_chemical_formula_sum \"Cs6 Er2 O6\"\n_cell_length_a 7.48436242\n_cell_length_b 7.48436204\n_cell_length_c 7.5666923299999995\n_cell_angle_alpha 83.92575461000001\n_cell_angle_beta 96.07424925\n_cell_angle_gamma 64.01794376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.20912124999999998 0.20912125000000004 0.49999999999999994 1.0000\n Cs Cs2 1.0 0.26205433000000017 0.26205433 0.0 1.0000\n Cs Cs3 1.0 0.35767020000000005 0.6423298 0.64882659 1.0000\n Cs Cs4 1.0 0.6423298 0.3576702 0.35117341000000013 1.0000\n Cs Cs5 1.0 0.73794567 0.73794567 0.0 1.0000\n Cs Cs6 1.0 0.79087875 0.79087875 0.49999999999999994 1.0000\n Er Er1 1.0 0.17149836000000002 0.82850164 0.14999398 1.0000\n Er Er2 1.0 0.8285016400000004 0.17149836000000002 0.85000602 1.0000\n O O1 1.0 0.16370567000000014 0.5664307199999998 0.26578298 1.0000\n O O2 1.0 0.10077244000000006 0.8992275599999999 0.85880616 1.0000\n O O3 1.0 0.5664307200000004 0.1637056699999999 0.7342170200000003 1.0000\n O O4 1.0 0.43356928000000006 0.83629433 0.26578298 1.0000\n O O5 1.0 0.89922756 0.10077243999999999 0.14119384 1.0000\n O O6 1.0 0.8362943300000003 0.43356927999999995 0.7342170200000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Er2O6Au\n_chemical_formula_sum \"Cs6 Er2 O6 Au1\"\n_cell_length_a 7.48436242\n_cell_length_b 7.48436204\n_cell_length_c 7.5666923299999995\n_cell_angle_alpha 83.92575461000001\n_cell_angle_beta 96.07424925\n_cell_angle_gamma 64.01794376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.20912124999999998 0.20912125000000004 0.49999999999999994 1.0000\n Cs Cs2 1.0 0.26205433000000017 0.26205433 0.0 1.0000\n Cs Cs3 1.0 0.35767020000000005 0.6423298 0.64882659 1.0000\n Cs Cs4 1.0 0.6423298 0.3576702 0.35117341000000013 1.0000\n Cs Cs5 1.0 0.73794567 0.73794567 0.0 1.0000\n Cs Cs6 1.0 0.79087875 0.79087875 0.49999999999999994 1.0000\n Er Er1 1.0 0.17149836000000002 0.82850164 0.14999398 1.0000\n Er Er2 1.0 0.8285016400000004 0.17149836000000002 0.85000602 1.0000\n O O1 1.0 0.16370567000000014 0.5664307199999998 0.26578298 1.0000\n O O2 1.0 0.10077244000000006 0.8992275599999999 0.85880616 1.0000\n O O3 1.0 0.5664307200000004 0.1637056699999999 0.7342170200000003 1.0000\n O O4 1.0 0.43356928000000006 0.83629433 0.26578298 1.0000\n O O5 1.0 0.89922756 0.10077243999999999 0.14119384 1.0000\n O O6 1.0 0.8362943300000003 0.43356927999999995 0.7342170200000003 1.0000\n Au Au1 1.0 0.3309313890000001 0.5643522609999998 0.6220378038000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a7128a5-9dcc-465d-a79e-c83113ac24f9", "mp_id": "mp-1223717", "action_prompt": "Insert a Pt atom in the line between atoms at indices 19 and 35, and the inserted atom must be 2.28 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24Pt\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24 Pt1\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n Pt Pt1 1.0 0.1727617240000001 0.7375066280000001 0.15038556 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33eaf9ed-d2c3-4938-9569-5a575c2f7053", "mp_id": "mp-757836", "action_prompt": "Insert a Mt atom in the line between atoms at indices 28 and 11, and the inserted atom must be 1.19 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4H8Se4O16\n_chemical_formula_sum \"Be4 H8 Se4 O16\"\n_cell_length_a 5.718147\n_cell_length_b 7.62828\n_cell_length_c 7.952448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.111062 0.267881 0.26627 1.0000\n Be Be2 1.0 0.38893800000000006 0.7321190000000001 0.76627 1.0000\n Be Be3 1.0 0.611062 0.232119 0.73373 1.0000\n Be Be4 1.0 0.888938 0.767881 0.23373 1.0000\n H H1 1.0 0.145776 0.90465 0.943817 1.0000\n H H2 1.0 0.21759800000000004 0.9691940000000003 0.31586 1.0000\n H H3 1.0 0.282402 0.030806 0.81586 1.0000\n H H4 1.0 0.35422400000000004 0.09535 0.4438170000000002 1.0000\n H H5 1.0 0.645776 0.5953500000000004 0.056183 1.0000\n H H6 1.0 0.717598 0.530806 0.68414 1.0000\n H H7 1.0 0.7824020000000002 0.469194 0.18414 1.0000\n H H8 1.0 0.854224 0.4046500000000002 0.556183 1.0000\n Se Se1 1.0 0.212766 0.41253900000000004 0.9225520000000004 1.0000\n Se Se2 1.0 0.28723400000000004 0.587461 0.422552 1.0000\n Se Se3 1.0 0.712766 0.087461 0.077448 1.0000\n Se Se4 1.0 0.7872340000000001 0.912539 0.577448 1.0000\n O O1 1.0 0.082838 0.41850200000000004 0.4128430000000002 1.0000\n O O2 1.0 0.159212 0.7424890000000003 0.292325 1.0000\n O O3 1.0 0.21086000000000002 0.668056 0.6176630000000003 1.0000\n O O4 1.0 0.22355800000000003 0.09120400000000002 0.359721 1.0000\n O O5 1.0 0.276442 0.908796 0.859721 1.0000\n O O6 1.0 0.289141 0.331944 0.117663 1.0000\n O O7 1.0 0.34078800000000004 0.257511 0.792325 1.0000\n O O8 1.0 0.41716200000000003 0.581498 0.9128430000000003 1.0000\n O O9 1.0 0.5828380000000001 0.081498 0.587157 1.0000\n O O10 1.0 0.659212 0.757511 0.707675 1.0000\n O O11 1.0 0.710859 0.8319440000000001 0.382337 1.0000\n O O12 1.0 0.7235580000000003 0.408796 0.6402790000000004 1.0000\n O O13 1.0 0.776442 0.591204 0.140279 1.0000\n O O14 1.0 0.7891410000000001 0.168056 0.882337 1.0000\n O O15 1.0 0.8407880000000001 0.24248900000000004 0.207675 1.0000\n O O16 1.0 0.9171620000000001 0.9185020000000004 0.087157 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4H8Se4O16Mt\n_chemical_formula_sum \"Be4 H8 Se4 O16 Mt1\"\n_cell_length_a 5.718147\n_cell_length_b 7.62828\n_cell_length_c 7.952448\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.111062 0.267881 0.26627 1.0000\n Be Be2 1.0 0.38893800000000006 0.7321190000000001 0.76627 1.0000\n Be Be3 1.0 0.611062 0.232119 0.73373 1.0000\n Be Be4 1.0 0.888938 0.767881 0.23373 1.0000\n H H1 1.0 0.145776 0.90465 0.943817 1.0000\n H H2 1.0 0.21759800000000004 0.9691940000000003 0.31586 1.0000\n H H3 1.0 0.282402 0.030806 0.81586 1.0000\n H H4 1.0 0.35422400000000004 0.09535 0.4438170000000002 1.0000\n H H5 1.0 0.645776 0.5953500000000004 0.056183 1.0000\n H H6 1.0 0.717598 0.530806 0.68414 1.0000\n H H7 1.0 0.7824020000000002 0.469194 0.18414 1.0000\n H H8 1.0 0.854224 0.4046500000000002 0.556183 1.0000\n Se Se1 1.0 0.212766 0.41253900000000004 0.9225520000000004 1.0000\n Se Se2 1.0 0.28723400000000004 0.587461 0.422552 1.0000\n Se Se3 1.0 0.712766 0.087461 0.077448 1.0000\n Se Se4 1.0 0.7872340000000001 0.912539 0.577448 1.0000\n O O1 1.0 0.082838 0.41850200000000004 0.4128430000000002 1.0000\n O O2 1.0 0.159212 0.7424890000000003 0.292325 1.0000\n O O3 1.0 0.21086000000000002 0.668056 0.6176630000000003 1.0000\n O O4 1.0 0.22355800000000003 0.09120400000000002 0.359721 1.0000\n O O5 1.0 0.276442 0.908796 0.859721 1.0000\n O O6 1.0 0.289141 0.331944 0.117663 1.0000\n O O7 1.0 0.34078800000000004 0.257511 0.792325 1.0000\n O O8 1.0 0.41716200000000003 0.581498 0.9128430000000003 1.0000\n O O9 1.0 0.5828380000000001 0.081498 0.587157 1.0000\n O O10 1.0 0.659212 0.757511 0.707675 1.0000\n O O11 1.0 0.710859 0.8319440000000001 0.382337 1.0000\n O O12 1.0 0.7235580000000003 0.408796 0.6402790000000004 1.0000\n O O13 1.0 0.776442 0.591204 0.140279 1.0000\n O O14 1.0 0.7891410000000001 0.168056 0.882337 1.0000\n O O15 1.0 0.8407880000000001 0.24248900000000004 0.207675 1.0000\n O O16 1.0 0.9171620000000001 0.9185020000000004 0.087157 1.0000\n Mt Mt1 1.0 0.8018767139999999 0.5302008420000001 0.276279608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4cef5f73-06f8-4880-8c4d-f06b57088135", "mp_id": "mp-29399", "action_prompt": "Insert a Md atom in the line between atoms at indices 7 and 12, and the inserted atom must be 1.40 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Ni2O8\n_chemical_formula_sum \"Mn4 Ni2 O8\"\n_cell_length_a 6.02148477\n_cell_length_b 6.0214848199999995\n_cell_length_c 6.021485\n_cell_angle_alpha 60.00000450999998\n_cell_angle_beta 60.000004219999994\n_cell_angle_gamma 60.00000310999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000000000000002 2.12900160409378e-17 0.49999899999999997 1.0000\n Mn Mn2 1.0 0.9999990000000001 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.4999989999999999 0.4999999999999998 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.4999999999999998 0.500001 1.0000\n Ni Ni1 1.0 0.12500000000000006 0.12499899999999999 0.125 1.0000\n Ni Ni2 1.0 0.875 0.874999 0.875 1.0000\n O O1 1.0 0.7443410000000001 0.7443400000000001 0.744342 1.0000\n O O2 1.0 0.25566000000000005 0.25565799999999994 0.7330229999999999 1.0000\n O O3 1.0 0.2556590000000001 0.7330219999999998 0.255659 1.0000\n O O4 1.0 0.733024 0.255658 0.255658 1.0000\n O O5 1.0 0.7443409999999999 0.266978 0.74434 1.0000\n O O6 1.0 0.26697699999999996 0.74434 0.744341 1.0000\n O O7 1.0 0.25565999999999994 0.255658 0.255659 1.0000\n O O8 1.0 0.7443409999999999 0.74434 0.266977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Ni2O8Md\n_chemical_formula_sum \"Mn4 Ni2 O8 Md1\"\n_cell_length_a 6.02148477\n_cell_length_b 6.0214848199999995\n_cell_length_c 6.021485\n_cell_angle_alpha 60.00000450999998\n_cell_angle_beta 60.000004219999994\n_cell_angle_gamma 60.00000310999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000000000000002 2.12900160409378e-17 0.49999899999999997 1.0000\n Mn Mn2 1.0 0.9999990000000001 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.4999989999999999 0.4999999999999998 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.4999999999999998 0.500001 1.0000\n Ni Ni1 1.0 0.12500000000000006 0.12499899999999999 0.125 1.0000\n Ni Ni2 1.0 0.875 0.874999 0.875 1.0000\n O O1 1.0 0.7443410000000001 0.7443400000000001 0.744342 1.0000\n O O2 1.0 0.25566000000000005 0.25565799999999994 0.7330229999999999 1.0000\n O O3 1.0 0.2556590000000001 0.7330219999999998 0.255659 1.0000\n O O4 1.0 0.733024 0.255658 0.255658 1.0000\n O O5 1.0 0.7443409999999999 0.266978 0.74434 1.0000\n O O6 1.0 0.26697699999999996 0.74434 0.744341 1.0000\n O O7 1.0 0.25565999999999994 0.255658 0.255659 1.0000\n O O8 1.0 0.7443409999999999 0.74434 0.266977 1.0000\n Md Md1 1.0 0.25566 0.255658 0.5000693679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8200253b-9752-451f-85fe-ebfa1df4282a", "mp_id": "mp-1043461", "action_prompt": "Insert a Rf atom in the line between atoms at indices 12 and 15, and the inserted atom must be 2.86 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4Sb4P8O36\n_chemical_formula_sum \"Ni4 Sb4 P8 O36\"\n_cell_length_a 6.398521\n_cell_length_b 7.881027\n_cell_length_c 14.069832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb1 1.0 0.7500000000000002 0.652136 0.8766969999999998 1.0000\n Sb Sb2 1.0 0.25 0.347864 0.123303 1.0000\n Sb Sb3 1.0 0.25 0.152136 0.623303 1.0000\n Sb Sb4 1.0 0.7500000000000002 0.8478640000000003 0.376697 1.0000\n P P1 1.0 0.25 0.655032 0.940421 1.0000\n P P2 1.0 0.7500000000000002 0.34496800000000016 0.059579 1.0000\n P P3 1.0 0.7500000000000002 0.155032 0.559579 1.0000\n P P4 1.0 0.25 0.844968 0.4404209999999999 1.0000\n P P5 1.0 0.7500000000000002 0.6069840000000003 0.6855669999999999 1.0000\n P P6 1.0 0.25 0.393016 0.314433 1.0000\n P P7 1.0 0.25 0.106984 0.814433 1.0000\n P P8 1.0 0.7500000000000002 0.893016 0.185567 1.0000\n O O1 1.0 0.449761 0.40619500000000014 0.374025 1.0000\n O O2 1.0 0.9497610000000001 0.593805 0.625975 1.0000\n O O3 1.0 0.550239 0.9061950000000003 0.125975 1.0000\n O O4 1.0 0.050239 0.09380500000000004 0.874025 1.0000\n O O5 1.0 0.550239 0.593805 0.625975 1.0000\n O O6 1.0 0.050239 0.40619500000000014 0.374025 1.0000\n O O7 1.0 0.449761 0.09380500000000004 0.874025 1.0000\n O O8 1.0 0.9497610000000001 0.9061950000000003 0.125975 1.0000\n O O9 1.0 0.25 0.66506 0.482119 1.0000\n O O10 1.0 0.7500000000000002 0.33494 0.517881 1.0000\n O O11 1.0 0.7500000000000002 0.16506 0.017881 1.0000\n O O12 1.0 0.25 0.83494 0.982119 1.0000\n O O13 1.0 0.7500000000000002 0.8547300000000003 0.953551 1.0000\n O O14 1.0 0.25 0.14527 0.046449 1.0000\n O O15 1.0 0.25 0.35473000000000016 0.546449 1.0000\n O O16 1.0 0.7500000000000002 0.64527 0.453551 1.0000\n O O17 1.0 0.7500000000000002 0.7751680000000003 0.74763 1.0000\n O O18 1.0 0.25 0.224832 0.25237 1.0000\n O O19 1.0 0.25 0.275168 0.75237 1.0000\n O O20 1.0 0.7500000000000002 0.724832 0.24763 1.0000\n O O21 1.0 0.060093 0.8692700000000003 0.373336 1.0000\n O O22 1.0 0.5600930000000001 0.13073 0.626664 1.0000\n O O23 1.0 0.9399070000000003 0.36927 0.126664 1.0000\n O O24 1.0 0.43990700000000005 0.63073 0.8733359999999998 1.0000\n O O25 1.0 0.9399070000000003 0.13073 0.626664 1.0000\n O O26 1.0 0.43990700000000005 0.8692700000000003 0.373336 1.0000\n O O27 1.0 0.060093 0.63073 0.8733359999999998 1.0000\n O O28 1.0 0.5600930000000001 0.36927 0.126664 1.0000\n O O29 1.0 0.7500000000000002 0.02584 0.272105 1.0000\n O O30 1.0 0.25 0.9741600000000004 0.727895 1.0000\n O O31 1.0 0.25 0.52584 0.227895 1.0000\n O O32 1.0 0.7500000000000002 0.4741600000000002 0.772105 1.0000\n O O33 1.0 0.7500000000000002 0.019823 0.481148 1.0000\n O O34 1.0 0.25 0.9801770000000003 0.518852 1.0000\n O O35 1.0 0.25 0.519823 0.018852 1.0000\n O O36 1.0 0.7500000000000002 0.480177 0.981148 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4Sb4P8O36Rf\n_chemical_formula_sum \"Ni4 Sb4 P8 O36 Rf1\"\n_cell_length_a 6.398521\n_cell_length_b 7.881027\n_cell_length_c 14.069832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb1 1.0 0.7500000000000002 0.652136 0.8766969999999998 1.0000\n Sb Sb2 1.0 0.25 0.347864 0.123303 1.0000\n Sb Sb3 1.0 0.25 0.152136 0.623303 1.0000\n Sb Sb4 1.0 0.7500000000000002 0.8478640000000003 0.376697 1.0000\n P P1 1.0 0.25 0.655032 0.940421 1.0000\n P P2 1.0 0.7500000000000002 0.34496800000000016 0.059579 1.0000\n P P3 1.0 0.7500000000000002 0.155032 0.559579 1.0000\n P P4 1.0 0.25 0.844968 0.4404209999999999 1.0000\n P P5 1.0 0.7500000000000002 0.6069840000000003 0.6855669999999999 1.0000\n P P6 1.0 0.25 0.393016 0.314433 1.0000\n P P7 1.0 0.25 0.106984 0.814433 1.0000\n P P8 1.0 0.7500000000000002 0.893016 0.185567 1.0000\n O O1 1.0 0.449761 0.40619500000000014 0.374025 1.0000\n O O2 1.0 0.9497610000000001 0.593805 0.625975 1.0000\n O O3 1.0 0.550239 0.9061950000000003 0.125975 1.0000\n O O4 1.0 0.050239 0.09380500000000004 0.874025 1.0000\n O O5 1.0 0.550239 0.593805 0.625975 1.0000\n O O6 1.0 0.050239 0.40619500000000014 0.374025 1.0000\n O O7 1.0 0.449761 0.09380500000000004 0.874025 1.0000\n O O8 1.0 0.9497610000000001 0.9061950000000003 0.125975 1.0000\n O O9 1.0 0.25 0.66506 0.482119 1.0000\n O O10 1.0 0.7500000000000002 0.33494 0.517881 1.0000\n O O11 1.0 0.7500000000000002 0.16506 0.017881 1.0000\n O O12 1.0 0.25 0.83494 0.982119 1.0000\n O O13 1.0 0.7500000000000002 0.8547300000000003 0.953551 1.0000\n O O14 1.0 0.25 0.14527 0.046449 1.0000\n O O15 1.0 0.25 0.35473000000000016 0.546449 1.0000\n O O16 1.0 0.7500000000000002 0.64527 0.453551 1.0000\n O O17 1.0 0.7500000000000002 0.7751680000000003 0.74763 1.0000\n O O18 1.0 0.25 0.224832 0.25237 1.0000\n O O19 1.0 0.25 0.275168 0.75237 1.0000\n O O20 1.0 0.7500000000000002 0.724832 0.24763 1.0000\n O O21 1.0 0.060093 0.8692700000000003 0.373336 1.0000\n O O22 1.0 0.5600930000000001 0.13073 0.626664 1.0000\n O O23 1.0 0.9399070000000003 0.36927 0.126664 1.0000\n O O24 1.0 0.43990700000000005 0.63073 0.8733359999999998 1.0000\n O O25 1.0 0.9399070000000003 0.13073 0.626664 1.0000\n O O26 1.0 0.43990700000000005 0.8692700000000003 0.373336 1.0000\n O O27 1.0 0.060093 0.63073 0.8733359999999998 1.0000\n O O28 1.0 0.5600930000000001 0.36927 0.126664 1.0000\n O O29 1.0 0.7500000000000002 0.02584 0.272105 1.0000\n O O30 1.0 0.25 0.9741600000000004 0.727895 1.0000\n O O31 1.0 0.25 0.52584 0.227895 1.0000\n O O32 1.0 0.7500000000000002 0.4741600000000002 0.772105 1.0000\n O O33 1.0 0.7500000000000002 0.019823 0.481148 1.0000\n O O34 1.0 0.25 0.9801770000000003 0.518852 1.0000\n O O35 1.0 0.25 0.519823 0.018852 1.0000\n O O36 1.0 0.7500000000000002 0.480177 0.981148 1.0000\n Rf Rf1 1.0 0.7500000000000002 0.7176783840000002 0.492067 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ffe48fd3-827c-4999-8352-168db4e2ef43", "mp_id": "mp-769705", "action_prompt": "Insert a Np atom in the line between atoms at indices 24 and 17, and the inserted atom must be 1.40 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4Co8O16\n_chemical_formula_sum \"Cd4 Co8 O16\"\n_cell_length_a 5.066793\n_cell_length_b 5.90934957\n_cell_length_c 11.010851280000002\n_cell_angle_alpha 89.0754837\n_cell_angle_beta 89.91991697\n_cell_angle_gamma 89.28698270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.9744629999999999 0.258712 0.24967400000000003 1.0000\n Cd Cd2 1.0 0.645318 0.246426 0.7499890000000001 1.0000\n Cd Cd3 1.0 0.356029 0.752081 0.24990700000000002 1.0000\n Cd Cd4 1.0 0.027164 0.7412140000000002 0.750278 1.0000\n Co Co1 1.0 0.9910349999999999 0.753589 0.011752 1.0000\n Co Co2 1.0 0.007392 0.247352 0.988612 1.0000\n Co Co3 1.0 0.992422 0.7485760000000001 0.489552 1.0000\n Co Co4 1.0 0.008049999999999998 0.248053 0.51054 1.0000\n Co Co5 1.0 0.499571 0.999767 0.9999250000000001 1.0000\n Co Co6 1.0 0.502235 0.9993500000000001 0.505572 1.0000\n Co Co7 1.0 0.49934 0.499532 0.999739 1.0000\n Co Co8 1.0 0.4980280000000001 0.4998260000000001 0.49519100000000005 1.0000\n O O1 1.0 0.83594 0.9774270000000002 0.900026 1.0000\n O O2 1.0 0.821748 0.997828 0.614244 1.0000\n O O3 1.0 0.848779 0.50246 0.594097 1.0000\n O O4 1.0 0.8339730000000001 0.480409 0.889679 1.0000\n O O5 1.0 0.667684 0.7439520000000001 0.09674600000000001 1.0000\n O O6 1.0 0.668486 0.7566970000000001 0.40316099999999994 1.0000\n O O7 1.0 0.686805 0.249272 0.085002 1.0000\n O O8 1.0 0.686794 0.251311 0.414025 1.0000\n O O9 1.0 0.314666 0.74495 0.586555 1.0000\n O O10 1.0 0.313047 0.7524980000000001 0.913875 1.0000\n O O11 1.0 0.331081 0.250327 0.597171 1.0000\n O O12 1.0 0.331359 0.255094 0.902775 1.0000\n O O13 1.0 0.16631 0.020582000000000003 0.10306400000000002 1.0000\n O O14 1.0 0.152854 0.0040089999999999995 0.405579 1.0000\n O O15 1.0 0.162631 0.51783 0.10559599999999998 1.0000\n O O16 1.0 0.176796 0.500876 0.387673 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4Co8O16Np\n_chemical_formula_sum \"Cd4 Co8 O16 Np1\"\n_cell_length_a 5.066793\n_cell_length_b 5.90934957\n_cell_length_c 11.010851280000002\n_cell_angle_alpha 89.0754837\n_cell_angle_beta 89.91991697\n_cell_angle_gamma 89.28698270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.9744629999999999 0.258712 0.24967400000000003 1.0000\n Cd Cd2 1.0 0.645318 0.246426 0.7499890000000001 1.0000\n Cd Cd3 1.0 0.356029 0.752081 0.24990700000000002 1.0000\n Cd Cd4 1.0 0.027164 0.7412140000000002 0.750278 1.0000\n Co Co1 1.0 0.9910349999999999 0.753589 0.011752 1.0000\n Co Co2 1.0 0.007392 0.247352 0.988612 1.0000\n Co Co3 1.0 0.992422 0.7485760000000001 0.489552 1.0000\n Co Co4 1.0 0.008049999999999998 0.248053 0.51054 1.0000\n Co Co5 1.0 0.499571 0.999767 0.9999250000000001 1.0000\n Co Co6 1.0 0.502235 0.9993500000000001 0.505572 1.0000\n Co Co7 1.0 0.49934 0.499532 0.999739 1.0000\n Co Co8 1.0 0.4980280000000001 0.4998260000000001 0.49519100000000005 1.0000\n O O1 1.0 0.83594 0.9774270000000002 0.900026 1.0000\n O O2 1.0 0.821748 0.997828 0.614244 1.0000\n O O3 1.0 0.848779 0.50246 0.594097 1.0000\n O O4 1.0 0.8339730000000001 0.480409 0.889679 1.0000\n O O5 1.0 0.667684 0.7439520000000001 0.09674600000000001 1.0000\n O O6 1.0 0.668486 0.7566970000000001 0.40316099999999994 1.0000\n O O7 1.0 0.686805 0.249272 0.085002 1.0000\n O O8 1.0 0.686794 0.251311 0.414025 1.0000\n O O9 1.0 0.314666 0.74495 0.586555 1.0000\n O O10 1.0 0.313047 0.7524980000000001 0.913875 1.0000\n O O11 1.0 0.331081 0.250327 0.597171 1.0000\n O O12 1.0 0.331359 0.255094 0.902775 1.0000\n O O13 1.0 0.16631 0.020582000000000003 0.10306400000000002 1.0000\n O O14 1.0 0.152854 0.0040089999999999995 0.405579 1.0000\n O O15 1.0 0.162631 0.51783 0.10559599999999998 1.0000\n O O16 1.0 0.176796 0.500876 0.387673 1.0000\n Np Np1 1.0 0.28181048000000003 0.18988845000000001 0.17208631 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4711f80-77e9-4b52-aa32-918c969c1fcf", "mp_id": "mp-862697", "action_prompt": "Insert a Mn atom in the line between atoms at indices 0 and 4, and the inserted atom must be 2.41 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Mg2Ge4\n_chemical_formula_sum \"Er4 Mg2 Ge4\"\n_cell_length_a 4.17537634\n_cell_length_b 7.18786542\n_cell_length_c 7.18786542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.4999999999999999 0.17739252 0.67739252 1.0000\n Er Er2 1.0 0.4999999999999999 0.82260748 0.32260748000000006 1.0000\n Er Er3 1.0 0.4999999999999999 0.32260748000000006 0.17739252 1.0000\n Er Er4 1.0 0.4999999999999999 0.67739252 0.82260748 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.0 0.37653591 0.87653591 1.0000\n Ge Ge2 1.0 0.0 0.62346409 0.12346409 1.0000\n Ge Ge3 1.0 0.0 0.12346409 0.37653591 1.0000\n Ge Ge4 1.0 0.0 0.87653591 0.62346409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Mg2Ge4Mn\n_chemical_formula_sum \"Er4 Mg2 Ge4 Mn1\"\n_cell_length_a 4.17537634\n_cell_length_b 7.18786542\n_cell_length_c 7.18786542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.4999999999999999 0.17739252 0.67739252 1.0000\n Er Er2 1.0 0.4999999999999999 0.82260748 0.32260748000000006 1.0000\n Er Er3 1.0 0.4999999999999999 0.32260748000000006 0.17739252 1.0000\n Er Er4 1.0 0.4999999999999999 0.67739252 0.82260748 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.0 0.37653591 0.87653591 1.0000\n Ge Ge2 1.0 0.0 0.62346409 0.12346409 1.0000\n Ge Ge3 1.0 0.0 0.12346409 0.37653591 1.0000\n Ge Ge4 1.0 0.0 0.87653591 0.62346409 1.0000\n Mn Mn1 1.0 0.14299999999999996 0.40773426071999996 0.55073426072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32aa3229-3867-4058-93f9-4d769dc98ae7", "mp_id": "mp-1567262", "action_prompt": "Insert a C atom in the line between atoms at indices 7 and 0, and the inserted atom must be 3.62 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12C\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12 C1\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n C C1 1.0 0.41938662000000004 0.6491044880000001 0.397515356 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "032560e3-da2f-4f21-a92a-24bce70943fb", "mp_id": "mp-780766", "action_prompt": "Insert a Be atom in the line between atoms at indices 4 and 14, and the inserted atom must be 2.82 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe10O9F11\n_chemical_formula_sum \"Fe10 O9 F11\"\n_cell_length_a 4.75422975\n_cell_length_b 4.75422975\n_cell_length_c 15.53430141\n_cell_angle_alpha 89.99088441\n_cell_angle_beta 89.99088441\n_cell_angle_gamma 91.94371098999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0005770000000000018 0.999423 0.0 1.0000\n Fe Fe2 1.0 0.971076 0.986068 0.207299 1.0000\n Fe Fe3 1.0 0.9503699999999998 0.001193 0.40190400000000015 1.0000\n Fe Fe4 1.0 0.9988069999999999 0.04963 0.5980960000000003 1.0000\n Fe Fe5 1.0 0.01393199999999999 0.028924 0.7927010000000003 1.0000\n Fe Fe6 1.0 0.508013 0.5131970000000001 0.09443100000000004 1.0000\n Fe Fe7 1.0 0.5176989999999999 0.482301 0.5 1.0000\n Fe Fe8 1.0 0.5445419999999999 0.4977 0.29844800000000016 1.0000\n Fe Fe9 1.0 0.5022999999999999 0.45545800000000003 0.7015520000000003 1.0000\n Fe Fe10 1.0 0.4868029999999999 0.491987 0.905569 1.0000\n O O1 1.0 0.7995679999999997 0.189252 0.301228 1.0000\n O O2 1.0 0.80417 0.19583 0.5 1.0000\n O O3 1.0 0.810748 0.200432 0.6987720000000003 1.0000\n O O4 1.0 0.296242 0.29992500000000005 0.002306000000000001 1.0000\n O O5 1.0 0.3142859999999999 0.315404 0.597951 1.0000\n O O6 1.0 0.319028 0.315663 0.805089 1.0000\n O O7 1.0 0.700075 0.7037580000000001 0.9976940000000003 1.0000\n O O8 1.0 0.684337 0.680972 0.19491100000000008 1.0000\n O O9 1.0 0.684596 0.685714 0.402049 1.0000\n F F1 1.0 0.801071 0.192078 0.09848700000000005 1.0000\n F F2 1.0 0.807922 0.198929 0.9015130000000003 1.0000\n F F3 1.0 0.29592399999999996 0.294102 0.19683 1.0000\n F F4 1.0 0.296367 0.29339 0.3977530000000002 1.0000\n F F5 1.0 0.7066099999999997 0.703633 0.602247 1.0000\n F F6 1.0 0.705898 0.704076 0.80317 1.0000\n F F7 1.0 0.189567 0.805548 0.099791 1.0000\n F F8 1.0 0.19126999999999994 0.8087300000000001 0.5 1.0000\n F F9 1.0 0.19539699999999996 0.791644 0.30203700000000017 1.0000\n F F10 1.0 0.194452 0.8104330000000001 0.9002090000000004 1.0000\n F F11 1.0 0.20835599999999993 0.804603 0.6979630000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe10O9F11Be\n_chemical_formula_sum \"Fe10 O9 F11 Be1\"\n_cell_length_a 4.75422975\n_cell_length_b 4.75422975\n_cell_length_c 15.53430141\n_cell_angle_alpha 89.99088441\n_cell_angle_beta 89.99088441\n_cell_angle_gamma 91.94371098999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0005770000000000018 0.999423 0.0 1.0000\n Fe Fe2 1.0 0.971076 0.986068 0.207299 1.0000\n Fe Fe3 1.0 0.9503699999999998 0.001193 0.40190400000000015 1.0000\n Fe Fe4 1.0 0.9988069999999999 0.04963 0.5980960000000003 1.0000\n Fe Fe5 1.0 0.01393199999999999 0.028924 0.7927010000000003 1.0000\n Fe Fe6 1.0 0.508013 0.5131970000000001 0.09443100000000004 1.0000\n Fe Fe7 1.0 0.5176989999999999 0.482301 0.5 1.0000\n Fe Fe8 1.0 0.5445419999999999 0.4977 0.29844800000000016 1.0000\n Fe Fe9 1.0 0.5022999999999999 0.45545800000000003 0.7015520000000003 1.0000\n Fe Fe10 1.0 0.4868029999999999 0.491987 0.905569 1.0000\n O O1 1.0 0.7995679999999997 0.189252 0.301228 1.0000\n O O2 1.0 0.80417 0.19583 0.5 1.0000\n O O3 1.0 0.810748 0.200432 0.6987720000000003 1.0000\n O O4 1.0 0.296242 0.29992500000000005 0.002306000000000001 1.0000\n O O5 1.0 0.3142859999999999 0.315404 0.597951 1.0000\n O O6 1.0 0.319028 0.315663 0.805089 1.0000\n O O7 1.0 0.700075 0.7037580000000001 0.9976940000000003 1.0000\n O O8 1.0 0.684337 0.680972 0.19491100000000008 1.0000\n O O9 1.0 0.684596 0.685714 0.402049 1.0000\n F F1 1.0 0.801071 0.192078 0.09848700000000005 1.0000\n F F2 1.0 0.807922 0.198929 0.9015130000000003 1.0000\n F F3 1.0 0.29592399999999996 0.294102 0.19683 1.0000\n F F4 1.0 0.296367 0.29339 0.3977530000000002 1.0000\n F F5 1.0 0.7066099999999997 0.703633 0.602247 1.0000\n F F6 1.0 0.705898 0.704076 0.80317 1.0000\n F F7 1.0 0.189567 0.805548 0.099791 1.0000\n F F8 1.0 0.19126999999999994 0.8087300000000001 0.5 1.0000\n F F9 1.0 0.19539699999999996 0.791644 0.30203700000000017 1.0000\n F F10 1.0 0.194452 0.8104330000000001 0.9002090000000004 1.0000\n F F11 1.0 0.20835599999999993 0.804603 0.6979630000000003 1.0000\n Be Be1 1.0 0.2494095359999999 0.25352432 0.6400170000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39ed7ff2-7d14-4db5-9f2f-e6606b30f738", "mp_id": "mp-1199851", "action_prompt": "Insert a Cm atom in the line between atoms at indices 47 and 20, and the inserted atom must be 7.58 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4C12O32\n_chemical_formula_sum \"Er4 C12 O32\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4C12O32Cm\n_chemical_formula_sum \"Er4 C12 O32 Cm1\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n Cm Cm1 1.0 0.49107270799999997 0.392438922 0.80154315 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8bef05c-8b06-4a37-a95b-657e31ec5a1e", "mp_id": "mp-1111085", "action_prompt": "Insert a At atom in the line between atoms at indices 7 and 5, and the inserted atom must be 2.24 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2VAuF6\n_chemical_formula_sum \"Na2 V1 Au1 F6\"\n_cell_length_a 6.160899\n_cell_length_b 6.16089921\n_cell_length_c 6.16089917\n_cell_angle_alpha 60.00000008000001\n_cell_angle_beta 59.99999557\n_cell_angle_gamma 59.99999577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.7499999999999999 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.22321500000000005 0.7767849999999998 0.22321499999999997 1.0000\n F F2 1.0 0.7767850000000002 0.7767849999999998 0.22321499999999997 1.0000\n F F3 1.0 0.7767849999999998 0.223215 0.776785 1.0000\n F F4 1.0 0.7767849999999998 0.223215 0.22321499999999997 1.0000\n F F5 1.0 0.22321500000000014 0.7767849999999998 0.776785 1.0000\n F F6 1.0 0.223215 0.223215 0.776785 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2VAuF6At\n_chemical_formula_sum \"Na2 V1 Au1 F6 At1\"\n_cell_length_a 6.160899\n_cell_length_b 6.16089921\n_cell_length_c 6.16089917\n_cell_angle_alpha 60.00000008000001\n_cell_angle_beta 59.99999557\n_cell_angle_gamma 59.99999577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.7499999999999999 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.22321500000000005 0.7767849999999998 0.22321499999999997 1.0000\n F F2 1.0 0.7767850000000002 0.7767849999999998 0.22321499999999997 1.0000\n F F3 1.0 0.7767849999999998 0.223215 0.776785 1.0000\n F F4 1.0 0.7767849999999998 0.223215 0.22321499999999997 1.0000\n F F5 1.0 0.22321500000000014 0.7767849999999998 0.776785 1.0000\n F F6 1.0 0.223215 0.223215 0.776785 1.0000\n At At1 1.0 0.7767849999999998 0.5874640600000001 0.22321499999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2024dde4-9b35-4524-872b-60841ea4fd4e", "mp_id": "mp-1073789", "action_prompt": "Insert a Ni atom in the line between atoms at indices 10 and 3, and the inserted atom must be 6.62 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6Si6\n_chemical_formula_sum \"Mg6 Si6\"\n_cell_length_a 6.13060281\n_cell_length_b 6.130602809999999\n_cell_length_c 11.06620499\n_cell_angle_alpha 75.41640984999998\n_cell_angle_beta 75.41640984999998\n_cell_angle_gamma 35.48475235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2992070000000004 0.299207 0.859009 1.0000\n Mg Mg2 1.0 0.8496560000000005 0.849656 0.41040799999999994 1.0000\n Mg Mg3 1.0 0.4265130000000002 0.426513 0.16606399999999996 1.0000\n Mg Mg4 1.0 0.7007929999999998 0.700793 0.140991 1.0000\n Mg Mg5 1.0 0.15034400000000003 0.15034399999999998 0.589592 1.0000\n Mg Mg6 1.0 0.5734870000000001 0.573487 0.8339359999999999 1.0000\n Si Si1 1.0 0.9105269999999999 0.9105270000000001 0.9739429999999998 1.0000\n Si Si2 1.0 0.18909600000000004 0.189096 0.338363 1.0000\n Si Si3 1.0 0.810904 0.810904 0.661637 1.0000\n Si Si4 1.0 0.4520719999999999 0.452072 0.614223 1.0000\n Si Si5 1.0 0.08947300000000004 0.08947300000000001 0.026056999999999993 1.0000\n Si Si6 1.0 0.547928 0.5479280000000002 0.385777 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6Si6Ni\n_chemical_formula_sum \"Mg6 Si6 Ni1\"\n_cell_length_a 6.13060281\n_cell_length_b 6.130602809999999\n_cell_length_c 11.06620499\n_cell_angle_alpha 75.41640984999998\n_cell_angle_beta 75.41640984999998\n_cell_angle_gamma 35.48475235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.2992070000000004 0.299207 0.859009 1.0000\n Mg Mg2 1.0 0.8496560000000005 0.849656 0.41040799999999994 1.0000\n Mg Mg3 1.0 0.4265130000000002 0.426513 0.16606399999999996 1.0000\n Mg Mg4 1.0 0.7007929999999998 0.700793 0.140991 1.0000\n Mg Mg5 1.0 0.15034400000000003 0.15034399999999998 0.589592 1.0000\n Mg Mg6 1.0 0.5734870000000001 0.573487 0.8339359999999999 1.0000\n Si Si1 1.0 0.9105269999999999 0.9105270000000001 0.9739429999999998 1.0000\n Si Si2 1.0 0.18909600000000004 0.189096 0.338363 1.0000\n Si Si3 1.0 0.810904 0.810904 0.661637 1.0000\n Si Si4 1.0 0.4520719999999999 0.452072 0.614223 1.0000\n Si Si5 1.0 0.08947300000000004 0.08947300000000001 0.026056999999999993 1.0000\n Si Si6 1.0 0.547928 0.5479280000000002 0.385777 1.0000\n Ni Ni1 1.0 0.6237666799999998 0.62376668 0.126509316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0b1de8d-cfb6-4551-9564-b42d80e23677", "mp_id": "mp-758607", "action_prompt": "Insert a Ce atom in the line between atoms at indices 23 and 20, and the inserted atom must be 1.01 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4Si4O16\n_chemical_formula_sum \"Li4 Co4 Si4 O16\"\n_cell_length_a 4.930845\n_cell_length_b 6.860282\n_cell_length_c 9.684071\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.395041 0.777166 0.6161389999999998 1.0000\n Li Li2 1.0 0.604959 0.277166 0.883861 1.0000\n Li Li3 1.0 0.104959 0.222834 0.116139 1.0000\n Li Li4 1.0 0.895041 0.722834 0.383861 1.0000\n Co Co1 1.0 0.011038 0.068254 0.5122459999999999 1.0000\n Co Co2 1.0 0.9889620000000001 0.568254 0.987754 1.0000\n Co Co3 1.0 0.488962 0.9317459999999999 0.012245999999999998 1.0000\n Co Co4 1.0 0.511038 0.431746 0.487754 1.0000\n Si Si1 1.0 0.933613 0.480166 0.65232 1.0000\n Si Si2 1.0 0.066387 0.980166 0.84768 1.0000\n Si Si3 1.0 0.566387 0.519834 0.15231999999999998 1.0000\n Si Si4 1.0 0.433613 0.019834 0.34768 1.0000\n O O1 1.0 0.738921 0.636321 0.566884 1.0000\n O O2 1.0 0.8007410000000001 0.278093 0.581022 1.0000\n O O3 1.0 0.254035 0.507982 0.6218209999999998 1.0000\n O O4 1.0 0.136299 0.97804 0.683982 1.0000\n O O5 1.0 0.863701 0.47804 0.8160179999999998 1.0000\n O O6 1.0 0.745965 0.007982 0.8781789999999999 1.0000\n O O7 1.0 0.199259 0.778093 0.918978 1.0000\n O O8 1.0 0.261079 0.136321 0.9331159999999998 1.0000\n O O9 1.0 0.761079 0.363679 0.066884 1.0000\n O O10 1.0 0.699259 0.721907 0.081022 1.0000\n O O11 1.0 0.245965 0.492018 0.12182099999999998 1.0000\n O O12 1.0 0.363701 0.02196 0.183982 1.0000\n O O13 1.0 0.636299 0.52196 0.316018 1.0000\n O O14 1.0 0.754035 0.9920179999999998 0.378179 1.0000\n O O15 1.0 0.300741 0.221907 0.418978 1.0000\n O O16 1.0 0.238921 0.863679 0.433116 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4Si4O16Ce\n_chemical_formula_sum \"Li4 Co4 Si4 O16 Ce1\"\n_cell_length_a 4.930845\n_cell_length_b 6.860282\n_cell_length_c 9.684071\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.395041 0.777166 0.6161389999999998 1.0000\n Li Li2 1.0 0.604959 0.277166 0.883861 1.0000\n Li Li3 1.0 0.104959 0.222834 0.116139 1.0000\n Li Li4 1.0 0.895041 0.722834 0.383861 1.0000\n Co Co1 1.0 0.011038 0.068254 0.5122459999999999 1.0000\n Co Co2 1.0 0.9889620000000001 0.568254 0.987754 1.0000\n Co Co3 1.0 0.488962 0.9317459999999999 0.012245999999999998 1.0000\n Co Co4 1.0 0.511038 0.431746 0.487754 1.0000\n Si Si1 1.0 0.933613 0.480166 0.65232 1.0000\n Si Si2 1.0 0.066387 0.980166 0.84768 1.0000\n Si Si3 1.0 0.566387 0.519834 0.15231999999999998 1.0000\n Si Si4 1.0 0.433613 0.019834 0.34768 1.0000\n O O1 1.0 0.738921 0.636321 0.566884 1.0000\n O O2 1.0 0.8007410000000001 0.278093 0.581022 1.0000\n O O3 1.0 0.254035 0.507982 0.6218209999999998 1.0000\n O O4 1.0 0.136299 0.97804 0.683982 1.0000\n O O5 1.0 0.863701 0.47804 0.8160179999999998 1.0000\n O O6 1.0 0.745965 0.007982 0.8781789999999999 1.0000\n O O7 1.0 0.199259 0.778093 0.918978 1.0000\n O O8 1.0 0.261079 0.136321 0.9331159999999998 1.0000\n O O9 1.0 0.761079 0.363679 0.066884 1.0000\n O O10 1.0 0.699259 0.721907 0.081022 1.0000\n O O11 1.0 0.245965 0.492018 0.12182099999999998 1.0000\n O O12 1.0 0.363701 0.02196 0.183982 1.0000\n O O13 1.0 0.636299 0.52196 0.316018 1.0000\n O O14 1.0 0.754035 0.9920179999999998 0.378179 1.0000\n O O15 1.0 0.300741 0.221907 0.418978 1.0000\n O O16 1.0 0.238921 0.863679 0.433116 1.0000\n Ce Ce1 1.0 0.48688818000000006 0.12789288999999998 0.14768162 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "259690be-8bd7-4b10-9860-ff8499f99d39", "mp_id": "mp-19442", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 9, and the inserted atom must be 2.41 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnNi6O8\n_chemical_formula_sum \"Mn1 Ni6 O8\"\n_cell_length_a 5.89233324\n_cell_length_b 5.89233555\n_cell_length_c 5.89237318\n_cell_angle_alpha 60.00125997000001\n_cell_angle_beta 60.00127179\n_cell_angle_gamma 60.000842299999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 3.768364684768428e-17 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ni Ni5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.2281950499999999 0.7718043100000002 0.77180278 1.0000\n O O2 1.0 0.2281958600000001 0.7718048399999999 0.22819735000000002 1.0000\n O O3 1.0 0.77180414 0.22819516000000004 0.77180265 1.0000\n O O4 1.0 0.2281963799999999 0.22819828000000003 0.77180283 1.0000\n O O5 1.0 0.7718036199999999 0.7718017199999999 0.22819617000000003 1.0000\n O O6 1.0 0.77180495 0.22819569000000003 0.22819722 1.0000\n O O7 1.0 0.75000036 0.75000032 0.74999903 1.0000\n O O8 1.0 0.24999963999999997 0.24999968000000003 0.25000097 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnNi6O8Au\n_chemical_formula_sum \"Mn1 Ni6 O8 Au1\"\n_cell_length_a 5.89233324\n_cell_length_b 5.89233555\n_cell_length_c 5.89237318\n_cell_angle_alpha 60.00125997000001\n_cell_angle_beta 60.00127179\n_cell_angle_gamma 60.000842299999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 3.768364684768428e-17 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ni Ni5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.2281950499999999 0.7718043100000002 0.77180278 1.0000\n O O2 1.0 0.2281958600000001 0.7718048399999999 0.22819735000000002 1.0000\n O O3 1.0 0.77180414 0.22819516000000004 0.77180265 1.0000\n O O4 1.0 0.2281963799999999 0.22819828000000003 0.77180283 1.0000\n O O5 1.0 0.7718036199999999 0.7718017199999999 0.22819617000000003 1.0000\n O O6 1.0 0.77180495 0.22819569000000003 0.22819722 1.0000\n O O7 1.0 0.75000036 0.75000032 0.74999903 1.0000\n O O8 1.0 0.24999963999999997 0.24999968000000003 0.25000097 1.0000\n Au Au1 1.0 0.38590207 0.36409758 0.635901325 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1aa9a589-9ed0-4337-8803-e4510e3067c1", "mp_id": "mp-1027074", "action_prompt": "Insert a H atom in the line between atoms at indices 1 and 5, and the inserted atom must be 5.89 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2\"\n_cell_length_a 3.39790831\n_cell_length_b 3.3979083100000005\n_cell_length_c 38.813791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705841 1.0000\n Te Te2 1.0 0.333333 0.666667 0.421074 1.0000\n Te Te3 1.0 0.333333 0.666667 0.518087 1.0000\n Te Te4 1.0 0.0 0.0 0.609362 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093953 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.657637 1.0000\n W W1 1.0 0.0 0.0 0.469585 1.0000\n W W2 1.0 0.333333 0.666667 0.281778 1.0000\n Se Se1 1.0 0.0 0.0 0.32449 1.0000\n Se Se2 1.0 0.0 0.0 0.23905200000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.05521399999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.132676 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2H\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2 H1\"\n_cell_length_a 3.39790831\n_cell_length_b 3.3979083100000005\n_cell_length_c 38.813791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705841 1.0000\n Te Te2 1.0 0.333333 0.666667 0.421074 1.0000\n Te Te3 1.0 0.333333 0.666667 0.518087 1.0000\n Te Te4 1.0 0.0 0.0 0.609362 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093953 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.657637 1.0000\n W W1 1.0 0.0 0.0 0.469585 1.0000\n W W2 1.0 0.333333 0.666667 0.281778 1.0000\n Se Se1 1.0 0.0 0.0 0.32449 1.0000\n Se Se2 1.0 0.0 0.0 0.23905200000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.05521399999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.132676 1.0000\n H H1 1.0 0.333333 0.666667 0.5727108830000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c0b1dcd-aa6d-4041-8eb4-bf1f4d0a198c", "mp_id": "mp-556532", "action_prompt": "Insert a Ts atom in the line between atoms at indices 20 and 11, and the inserted atom must be 1.62 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al2B6O14\n_chemical_formula_sum \"Ca2 Al2 B6 O14\"\n_cell_length_a 7.14232107\n_cell_length_b 7.14232107\n_cell_length_c 4.411938\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.53086852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.863261 0.136739 0.4590389999999999 1.0000\n B B2 1.0 0.36326099999999995 0.6367389999999999 0.540961 1.0000\n B B3 1.0 0.25 0.25 0.4999999999999999 1.0000\n B B4 1.0 0.636739 0.363261 0.4590389999999999 1.0000\n B B5 1.0 0.13673899999999997 0.863261 0.540961 1.0000\n B B6 1.0 0.75 0.75 0.4999999999999999 1.0000\n O O1 1.0 0.131469 0.868531 0.22365 1.0000\n O O2 1.0 0.631469 0.368531 0.77635 1.0000\n O O3 1.0 0.280542 0.426671 0.699147 1.0000\n O O4 1.0 0.573329 0.719458 0.699147 1.0000\n O O5 1.0 0.219458 0.073329 0.699147 1.0000\n O O6 1.0 0.719458 0.573329 0.300853 1.0000\n O O7 1.0 0.926671 0.780542 0.699147 1.0000\n O O8 1.0 0.8685309999999997 0.131469 0.77635 1.0000\n O O9 1.0 0.426671 0.280542 0.300853 1.0000\n O O10 1.0 0.75 0.25 0.32983 1.0000\n O O11 1.0 0.25 0.75 0.67017 1.0000\n O O12 1.0 0.780542 0.926671 0.300853 1.0000\n O O13 1.0 0.073329 0.219458 0.300853 1.0000\n O O14 1.0 0.368531 0.631469 0.22365 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al2B6O14Ts\n_chemical_formula_sum \"Ca2 Al2 B6 O14 Ts1\"\n_cell_length_a 7.14232107\n_cell_length_b 7.14232107\n_cell_length_c 4.411938\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.53086852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.863261 0.136739 0.4590389999999999 1.0000\n B B2 1.0 0.36326099999999995 0.6367389999999999 0.540961 1.0000\n B B3 1.0 0.25 0.25 0.4999999999999999 1.0000\n B B4 1.0 0.636739 0.363261 0.4590389999999999 1.0000\n B B5 1.0 0.13673899999999997 0.863261 0.540961 1.0000\n B B6 1.0 0.75 0.75 0.4999999999999999 1.0000\n O O1 1.0 0.131469 0.868531 0.22365 1.0000\n O O2 1.0 0.631469 0.368531 0.77635 1.0000\n O O3 1.0 0.280542 0.426671 0.699147 1.0000\n O O4 1.0 0.573329 0.719458 0.699147 1.0000\n O O5 1.0 0.219458 0.073329 0.699147 1.0000\n O O6 1.0 0.719458 0.573329 0.300853 1.0000\n O O7 1.0 0.926671 0.780542 0.699147 1.0000\n O O8 1.0 0.8685309999999997 0.131469 0.77635 1.0000\n O O9 1.0 0.426671 0.280542 0.300853 1.0000\n O O10 1.0 0.75 0.25 0.32983 1.0000\n O O11 1.0 0.25 0.75 0.67017 1.0000\n O O12 1.0 0.780542 0.926671 0.300853 1.0000\n O O13 1.0 0.073329 0.219458 0.300853 1.0000\n O O14 1.0 0.368531 0.631469 0.22365 1.0000\n Ts Ts1 1.0 0.386184433 0.6138155670000001 0.70807626 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40c41a48-eee9-4619-b030-03937194302a", "mp_id": "mp-1193590", "action_prompt": "Insert a Tb atom in the line between atoms at indices 12 and 6, and the inserted atom must be 3.72 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Co18Si8\n_chemical_formula_sum \"Gd2 Co18 Si8\"\n_cell_length_a 7.90499736\n_cell_length_b 7.90499736\n_cell_length_c 7.90499736\n_cell_angle_alpha 121.62233963999999\n_cell_angle_beta 121.62233963999999\n_cell_angle_gamma 87.21226789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.75 0.75 0.0 1.0000\n Gd Gd2 1.0 0.24999999999999992 0.25 0.0 1.0000\n Co Co1 1.0 0.06995099999999996 0.19945300000000002 0.26940300000000006 1.0000\n Co Co2 1.0 0.9300489999999997 0.800547 0.730597 1.0000\n Co Co3 1.0 0.569951 0.30054699999999995 0.870498 1.0000\n Co Co4 1.0 0.43004899999999996 0.6994529999999999 0.129502 1.0000\n Co Co5 1.0 0.8005469999999997 0.06995099999999999 0.870498 1.0000\n Co Co6 1.0 0.1994529999999999 0.930049 0.129502 1.0000\n Co Co7 1.0 0.699453 0.5699509999999998 0.26940300000000006 1.0000\n Co Co8 1.0 0.300547 0.430049 0.730597 1.0000\n Co Co9 1.0 0.44841099999999995 0.9484109999999994 0.7579360000000002 1.0000\n Co Co10 1.0 0.19047399999999998 0.6904739999999997 0.242064 1.0000\n Co Co11 1.0 0.9484109999999999 0.19047399999999992 0.49999999999999994 1.0000\n Co Co12 1.0 0.690474 0.44841099999999984 0.49999999999999994 1.0000\n Co Co13 1.0 0.551589 0.051588999999999996 0.242064 1.0000\n Co Co14 1.0 0.809526 0.3095259999999999 0.7579360000000002 1.0000\n Co Co15 1.0 0.05158899999999999 0.8095259999999996 0.49999999999999994 1.0000\n Co Co16 1.0 0.309526 0.5515889999999997 0.49999999999999994 1.0000\n Co Co17 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co18 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Si Si1 1.0 0.047533 0.547533 0.838826 1.0000\n Si Si2 1.0 0.7087059999999996 0.208706 0.161174 1.0000\n Si Si3 1.0 0.547533 0.708706 0.49999999999999994 1.0000\n Si Si4 1.0 0.2087059999999999 0.04753299999999999 0.49999999999999994 1.0000\n Si Si5 1.0 0.9524669999999996 0.452467 0.161174 1.0000\n Si Si6 1.0 0.2912939999999999 0.791294 0.838826 1.0000\n Si Si7 1.0 0.45246699999999984 0.291294 0.49999999999999994 1.0000\n Si Si8 1.0 0.7912939999999997 0.952467 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Co18Si8Tb\n_chemical_formula_sum \"Gd2 Co18 Si8 Tb1\"\n_cell_length_a 7.90499736\n_cell_length_b 7.90499736\n_cell_length_c 7.90499736\n_cell_angle_alpha 121.62233963999999\n_cell_angle_beta 121.62233963999999\n_cell_angle_gamma 87.21226789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.75 0.75 0.0 1.0000\n Gd Gd2 1.0 0.24999999999999992 0.25 0.0 1.0000\n Co Co1 1.0 0.06995099999999996 0.19945300000000002 0.26940300000000006 1.0000\n Co Co2 1.0 0.9300489999999997 0.800547 0.730597 1.0000\n Co Co3 1.0 0.569951 0.30054699999999995 0.870498 1.0000\n Co Co4 1.0 0.43004899999999996 0.6994529999999999 0.129502 1.0000\n Co Co5 1.0 0.8005469999999997 0.06995099999999999 0.870498 1.0000\n Co Co6 1.0 0.1994529999999999 0.930049 0.129502 1.0000\n Co Co7 1.0 0.699453 0.5699509999999998 0.26940300000000006 1.0000\n Co Co8 1.0 0.300547 0.430049 0.730597 1.0000\n Co Co9 1.0 0.44841099999999995 0.9484109999999994 0.7579360000000002 1.0000\n Co Co10 1.0 0.19047399999999998 0.6904739999999997 0.242064 1.0000\n Co Co11 1.0 0.9484109999999999 0.19047399999999992 0.49999999999999994 1.0000\n Co Co12 1.0 0.690474 0.44841099999999984 0.49999999999999994 1.0000\n Co Co13 1.0 0.551589 0.051588999999999996 0.242064 1.0000\n Co Co14 1.0 0.809526 0.3095259999999999 0.7579360000000002 1.0000\n Co Co15 1.0 0.05158899999999999 0.8095259999999996 0.49999999999999994 1.0000\n Co Co16 1.0 0.309526 0.5515889999999997 0.49999999999999994 1.0000\n Co Co17 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co18 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Si Si1 1.0 0.047533 0.547533 0.838826 1.0000\n Si Si2 1.0 0.7087059999999996 0.208706 0.161174 1.0000\n Si Si3 1.0 0.547533 0.708706 0.49999999999999994 1.0000\n Si Si4 1.0 0.2087059999999999 0.04753299999999999 0.49999999999999994 1.0000\n Si Si5 1.0 0.9524669999999996 0.452467 0.161174 1.0000\n Si Si6 1.0 0.2912939999999999 0.791294 0.838826 1.0000\n Si Si7 1.0 0.45246699999999984 0.291294 0.49999999999999994 1.0000\n Si Si8 1.0 0.7912939999999997 0.952467 0.49999999999999994 1.0000\n Tb Tb1 1.0 0.8168120399999997 0.08320852999999999 0.82974322 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7148d491-9b4a-4d8c-9497-362ef5b6959b", "mp_id": "mp-1202923", "action_prompt": "Insert a Ir atom in the line between atoms at indices 47 and 63, and the inserted atom must be 6.38 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4H32S6O40\n_chemical_formula_sum \"Ho4 H32 S6 O40\"\n_cell_length_a 6.699509\n_cell_length_b 7.67212663\n_cell_length_c 18.36402729\n_cell_angle_alpha 101.57689538\n_cell_angle_beta 90.0\n_cell_angle_gamma 115.88801569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.315482 0.66713 0.608101 1.0000\n Ho Ho2 1.0 0.648351 0.33287 0.891899 1.0000\n Ho Ho3 1.0 0.684518 0.33287 0.391899 1.0000\n Ho Ho4 1.0 0.351649 0.66713 0.108101 1.0000\n H H1 1.0 0.04066499999999997 0.259767 0.51055 1.0000\n H H2 1.0 0.7808979999999996 0.7402329999999997 0.9894499999999999 1.0000\n H H3 1.0 0.9593349999999998 0.7402329999999997 0.48945 1.0000\n H H4 1.0 0.21910199999999996 0.259767 0.01055 1.0000\n H H5 1.0 0.292334 0.295223 0.518732 1.0000\n H H6 1.0 0.9971109999999994 0.7047769999999995 0.9812679999999999 1.0000\n H H7 1.0 0.7076659999999997 0.7047769999999997 0.481268 1.0000\n H H8 1.0 0.0028890000000000096 0.295223 0.018732 1.0000\n H H9 1.0 0.334525 0.010583000000000002 0.544353 1.0000\n H H10 1.0 0.32394199999999984 0.9894169999999999 0.9556470000000001 1.0000\n H H11 1.0 0.6654749999999999 0.9894169999999998 0.45564699999999997 1.0000\n H H12 1.0 0.676058 0.010583 0.044353 1.0000\n H H13 1.0 0.1695339999999999 0.9808199999999999 0.607638 1.0000\n H H14 1.0 0.18871399999999997 0.019179999999999992 0.892362 1.0000\n H H15 1.0 0.830466 0.01917999999999996 0.392362 1.0000\n H H16 1.0 0.8112859999999998 0.98082 0.107638 1.0000\n H H17 1.0 0.26482999999999995 0.553324 0.755945 1.0000\n H H18 1.0 0.7115059999999999 0.44667599999999985 0.744055 1.0000\n H H19 1.0 0.7351699999999998 0.44667599999999985 0.244055 1.0000\n H H20 1.0 0.288494 0.553324 0.255945 1.0000\n H H21 1.0 0.23342799999999997 0.356606 0.696979 1.0000\n H H22 1.0 0.876822 0.6433939999999997 0.803021 1.0000\n H H23 1.0 0.7665719999999996 0.6433939999999997 0.303021 1.0000\n H H24 1.0 0.123178 0.356606 0.196979 1.0000\n H H25 1.0 0.793794 0.981989 0.656391 1.0000\n H H26 1.0 0.8118049999999998 0.018010999999999968 0.843609 1.0000\n H H27 1.0 0.20620599999999997 0.018011000000000003 0.343609 1.0000\n H H28 1.0 0.18819500000000003 0.981989 0.156391 1.0000\n H H29 1.0 0.65508 0.10070099999999998 0.645116 1.0000\n H H30 1.0 0.5543789999999996 0.8992989999999996 0.854884 1.0000\n H H31 1.0 0.34491999999999967 0.8992989999999995 0.354884 1.0000\n H H32 1.0 0.44562099999999993 0.10070099999999996 0.145116 1.0000\n S S1 1.0 0.305681 0.559594 0.40978 1.0000\n S S2 1.0 0.7460869999999997 0.440406 0.09022 1.0000\n S S3 1.0 0.6943189999999997 0.440406 0.59022 1.0000\n S S4 1.0 0.253913 0.559594 0.90978 1.0000\n S S5 1.0 0.18624899999999991 0.0 0.75 1.0000\n S S6 1.0 0.8137509999999999 0.0 0.25 1.0000\n O O1 1.0 0.3632129999999999 0.6739729999999998 0.350786 1.0000\n O O2 1.0 0.68924 0.32602699999999984 0.149214 1.0000\n O O3 1.0 0.6367869999999998 0.32602699999999996 0.649214 1.0000\n O O4 1.0 0.3107599999999999 0.6739729999999998 0.850786 1.0000\n O O5 1.0 0.427123 0.699637 0.483711 1.0000\n O O6 1.0 0.727486 0.3003629999999999 0.016289 1.0000\n O O7 1.0 0.5728769999999999 0.3003629999999999 0.516289 1.0000\n O O8 1.0 0.272514 0.699637 0.983711 1.0000\n O O9 1.0 0.37601899999999994 0.39835299999999996 0.393893 1.0000\n O O10 1.0 0.9776659999999997 0.6016469999999997 0.106107 1.0000\n O O11 1.0 0.623981 0.6016469999999997 0.606107 1.0000\n O O12 1.0 0.022333999999999975 0.39835299999999996 0.893893 1.0000\n O O13 1.0 0.063801 0.472395 0.417692 1.0000\n O O14 1.0 0.591406 0.527605 0.082308 1.0000\n O O15 1.0 0.9361989999999999 0.5276049999999998 0.582308 1.0000\n O O16 1.0 0.40859399999999985 0.4723949999999998 0.9176919999999998 1.0000\n O O17 1.0 0.2310599999999998 0.8318939999999997 0.712679 1.0000\n O O18 1.0 0.399166 0.16810599999999998 0.787321 1.0000\n O O19 1.0 0.76894 0.16810599999999995 0.287321 1.0000\n O O20 1.0 0.6008339999999996 0.8318939999999997 0.212679 1.0000\n O O21 1.0 0.026909000000000006 0.934701 0.807106 1.0000\n O O22 1.0 0.09220799999999998 0.06529899999999995 0.692894 1.0000\n O O23 1.0 0.973091 0.065299 0.192894 1.0000\n O O24 1.0 0.907792 0.934701 0.307106 1.0000\n O O25 1.0 0.17905699999999997 0.32543899999999987 0.544849 1.0000\n O O26 1.0 0.8536179999999999 0.674561 0.955151 1.0000\n O O27 1.0 0.820943 0.674561 0.455151 1.0000\n O O28 1.0 0.14638199999999993 0.32543899999999987 0.044849 1.0000\n O O29 1.0 0.21663799999999986 0.908439 0.564881 1.0000\n O O30 1.0 0.3081989999999999 0.09156099999999995 0.9351189999999999 1.0000\n O O31 1.0 0.7833619999999998 0.09156100000000002 0.435119 1.0000\n O O32 1.0 0.691801 0.908439 0.064881 1.0000\n O O33 1.0 0.26023100000000005 0.4952190000000001 0.702325 1.0000\n O O34 1.0 0.765012 0.504781 0.797675 1.0000\n O O35 1.0 0.739769 0.504781 0.297675 1.0000\n O O36 1.0 0.23498799999999995 0.495219 0.202325 1.0000\n O O37 1.0 0.6500779999999998 0.967028 0.635371 1.0000\n O O38 1.0 0.6830499999999997 0.032972000000000036 0.864629 1.0000\n O O39 1.0 0.3499219999999999 0.032972 0.364629 1.0000\n O O40 1.0 0.31695 0.967028 0.135371 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4H32S6O40Ir\n_chemical_formula_sum \"Ho4 H32 S6 O40 Ir1\"\n_cell_length_a 6.699509\n_cell_length_b 7.67212663\n_cell_length_c 18.36402729\n_cell_angle_alpha 101.57689538\n_cell_angle_beta 90.0\n_cell_angle_gamma 115.88801569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.315482 0.66713 0.608101 1.0000\n Ho Ho2 1.0 0.648351 0.33287 0.891899 1.0000\n Ho Ho3 1.0 0.684518 0.33287 0.391899 1.0000\n Ho Ho4 1.0 0.351649 0.66713 0.108101 1.0000\n H H1 1.0 0.04066499999999997 0.259767 0.51055 1.0000\n H H2 1.0 0.7808979999999996 0.7402329999999997 0.9894499999999999 1.0000\n H H3 1.0 0.9593349999999998 0.7402329999999997 0.48945 1.0000\n H H4 1.0 0.21910199999999996 0.259767 0.01055 1.0000\n H H5 1.0 0.292334 0.295223 0.518732 1.0000\n H H6 1.0 0.9971109999999994 0.7047769999999995 0.9812679999999999 1.0000\n H H7 1.0 0.7076659999999997 0.7047769999999997 0.481268 1.0000\n H H8 1.0 0.0028890000000000096 0.295223 0.018732 1.0000\n H H9 1.0 0.334525 0.010583000000000002 0.544353 1.0000\n H H10 1.0 0.32394199999999984 0.9894169999999999 0.9556470000000001 1.0000\n H H11 1.0 0.6654749999999999 0.9894169999999998 0.45564699999999997 1.0000\n H H12 1.0 0.676058 0.010583 0.044353 1.0000\n H H13 1.0 0.1695339999999999 0.9808199999999999 0.607638 1.0000\n H H14 1.0 0.18871399999999997 0.019179999999999992 0.892362 1.0000\n H H15 1.0 0.830466 0.01917999999999996 0.392362 1.0000\n H H16 1.0 0.8112859999999998 0.98082 0.107638 1.0000\n H H17 1.0 0.26482999999999995 0.553324 0.755945 1.0000\n H H18 1.0 0.7115059999999999 0.44667599999999985 0.744055 1.0000\n H H19 1.0 0.7351699999999998 0.44667599999999985 0.244055 1.0000\n H H20 1.0 0.288494 0.553324 0.255945 1.0000\n H H21 1.0 0.23342799999999997 0.356606 0.696979 1.0000\n H H22 1.0 0.876822 0.6433939999999997 0.803021 1.0000\n H H23 1.0 0.7665719999999996 0.6433939999999997 0.303021 1.0000\n H H24 1.0 0.123178 0.356606 0.196979 1.0000\n H H25 1.0 0.793794 0.981989 0.656391 1.0000\n H H26 1.0 0.8118049999999998 0.018010999999999968 0.843609 1.0000\n H H27 1.0 0.20620599999999997 0.018011000000000003 0.343609 1.0000\n H H28 1.0 0.18819500000000003 0.981989 0.156391 1.0000\n H H29 1.0 0.65508 0.10070099999999998 0.645116 1.0000\n H H30 1.0 0.5543789999999996 0.8992989999999996 0.854884 1.0000\n H H31 1.0 0.34491999999999967 0.8992989999999995 0.354884 1.0000\n H H32 1.0 0.44562099999999993 0.10070099999999996 0.145116 1.0000\n S S1 1.0 0.305681 0.559594 0.40978 1.0000\n S S2 1.0 0.7460869999999997 0.440406 0.09022 1.0000\n S S3 1.0 0.6943189999999997 0.440406 0.59022 1.0000\n S S4 1.0 0.253913 0.559594 0.90978 1.0000\n S S5 1.0 0.18624899999999991 0.0 0.75 1.0000\n S S6 1.0 0.8137509999999999 0.0 0.25 1.0000\n O O1 1.0 0.3632129999999999 0.6739729999999998 0.350786 1.0000\n O O2 1.0 0.68924 0.32602699999999984 0.149214 1.0000\n O O3 1.0 0.6367869999999998 0.32602699999999996 0.649214 1.0000\n O O4 1.0 0.3107599999999999 0.6739729999999998 0.850786 1.0000\n O O5 1.0 0.427123 0.699637 0.483711 1.0000\n O O6 1.0 0.727486 0.3003629999999999 0.016289 1.0000\n O O7 1.0 0.5728769999999999 0.3003629999999999 0.516289 1.0000\n O O8 1.0 0.272514 0.699637 0.983711 1.0000\n O O9 1.0 0.37601899999999994 0.39835299999999996 0.393893 1.0000\n O O10 1.0 0.9776659999999997 0.6016469999999997 0.106107 1.0000\n O O11 1.0 0.623981 0.6016469999999997 0.606107 1.0000\n O O12 1.0 0.022333999999999975 0.39835299999999996 0.893893 1.0000\n O O13 1.0 0.063801 0.472395 0.417692 1.0000\n O O14 1.0 0.591406 0.527605 0.082308 1.0000\n O O15 1.0 0.9361989999999999 0.5276049999999998 0.582308 1.0000\n O O16 1.0 0.40859399999999985 0.4723949999999998 0.9176919999999998 1.0000\n O O17 1.0 0.2310599999999998 0.8318939999999997 0.712679 1.0000\n O O18 1.0 0.399166 0.16810599999999998 0.787321 1.0000\n O O19 1.0 0.76894 0.16810599999999995 0.287321 1.0000\n O O20 1.0 0.6008339999999996 0.8318939999999997 0.212679 1.0000\n O O21 1.0 0.026909000000000006 0.934701 0.807106 1.0000\n O O22 1.0 0.09220799999999998 0.06529899999999995 0.692894 1.0000\n O O23 1.0 0.973091 0.065299 0.192894 1.0000\n O O24 1.0 0.907792 0.934701 0.307106 1.0000\n O O25 1.0 0.17905699999999997 0.32543899999999987 0.544849 1.0000\n O O26 1.0 0.8536179999999999 0.674561 0.955151 1.0000\n O O27 1.0 0.820943 0.674561 0.455151 1.0000\n O O28 1.0 0.14638199999999993 0.32543899999999987 0.044849 1.0000\n O O29 1.0 0.21663799999999986 0.908439 0.564881 1.0000\n O O30 1.0 0.3081989999999999 0.09156099999999995 0.9351189999999999 1.0000\n O O31 1.0 0.7833619999999998 0.09156100000000002 0.435119 1.0000\n O O32 1.0 0.691801 0.908439 0.064881 1.0000\n O O33 1.0 0.26023100000000005 0.4952190000000001 0.702325 1.0000\n O O34 1.0 0.765012 0.504781 0.797675 1.0000\n O O35 1.0 0.739769 0.504781 0.297675 1.0000\n O O36 1.0 0.23498799999999995 0.495219 0.202325 1.0000\n O O37 1.0 0.6500779999999998 0.967028 0.635371 1.0000\n O O38 1.0 0.6830499999999997 0.032972000000000036 0.864629 1.0000\n O O39 1.0 0.3499219999999999 0.032972 0.364629 1.0000\n O O40 1.0 0.31695 0.967028 0.135371 1.0000\n Ir Ir1 1.0 0.423823116 0.18800240799999995 0.33970618999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce083959-ee7e-436b-b806-814da5181171", "mp_id": "mp-1193964", "action_prompt": "Insert a Pm atom in the line between atoms at indices 12 and 7, and the inserted atom must be 5.30 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Mg2C6O18\n_chemical_formula_sum \"Ca4 Mg2 C6 O18\"\n_cell_length_a 4.84879244\n_cell_length_b 4.84879244\n_cell_length_c 16.59806269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000153999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.49831426000000006 1.0000\n Ca Ca2 1.0 0.0 0.0 0.99831426 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.3164097 1.0000\n Ca Ca4 1.0 0.666667 0.333333 0.8164097000000001 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.15888004 1.0000\n Mg Mg2 1.0 0.333333 0.666667 0.65888004 1.0000\n C C1 1.0 0.666667 0.333333 0.40463117 1.0000\n C C2 1.0 0.333333 0.666667 0.90463117 1.0000\n C C3 1.0 0.0 0.0 0.23136799 1.0000\n C C4 1.0 0.0 0.0 0.73136799 1.0000\n C C5 1.0 0.333333 0.666667 0.08707862 1.0000\n C C6 1.0 0.666667 0.333333 0.58707862 1.0000\n O O1 1.0 0.6750315900000001 0.07175453 0.40495635 1.0000\n O O2 1.0 0.3967229400000001 0.32496841 0.40495635 1.0000\n O O3 1.0 0.92824547 0.60327706 0.40495635 1.0000\n O O4 1.0 0.6032770600000001 0.92824547 0.90495635 1.0000\n O O5 1.0 0.07175452999999997 0.67503159 0.90495635 1.0000\n O O6 1.0 0.32496841 0.39672294 0.90495635 1.0000\n O O7 1.0 0.28354932 0.03943067 0.23237927 1.0000\n O O8 1.0 0.75588135 0.71645068 0.23237927 1.0000\n O O9 1.0 0.9605693300000001 0.24411865 0.23237927 1.0000\n O O10 1.0 0.24411864999999994 0.9605693299999999 0.73237927 1.0000\n O O11 1.0 0.03943067 0.28354932 0.73237927 1.0000\n O O12 1.0 0.71645068 0.75588135 0.73237927 1.0000\n O O13 1.0 0.05092614 0.63041099 0.08566079 1.0000\n O O14 1.0 0.5794848500000002 0.94907386 0.08566079 1.0000\n O O15 1.0 0.36958901 0.42051515 0.08566079 1.0000\n O O16 1.0 0.42051515 0.36958901 0.5856607900000004 1.0000\n O O17 1.0 0.63041099 0.05092614 0.5856607900000004 1.0000\n O O18 1.0 0.9490738600000002 0.57948485 0.5856607900000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Mg2C6O18Pm\n_chemical_formula_sum \"Ca4 Mg2 C6 O18 Pm1\"\n_cell_length_a 4.84879244\n_cell_length_b 4.84879244\n_cell_length_c 16.59806269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000153999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.49831426000000006 1.0000\n Ca Ca2 1.0 0.0 0.0 0.99831426 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.3164097 1.0000\n Ca Ca4 1.0 0.666667 0.333333 0.8164097000000001 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.15888004 1.0000\n Mg Mg2 1.0 0.333333 0.666667 0.65888004 1.0000\n C C1 1.0 0.666667 0.333333 0.40463117 1.0000\n C C2 1.0 0.333333 0.666667 0.90463117 1.0000\n C C3 1.0 0.0 0.0 0.23136799 1.0000\n C C4 1.0 0.0 0.0 0.73136799 1.0000\n C C5 1.0 0.333333 0.666667 0.08707862 1.0000\n C C6 1.0 0.666667 0.333333 0.58707862 1.0000\n O O1 1.0 0.6750315900000001 0.07175453 0.40495635 1.0000\n O O2 1.0 0.3967229400000001 0.32496841 0.40495635 1.0000\n O O3 1.0 0.92824547 0.60327706 0.40495635 1.0000\n O O4 1.0 0.6032770600000001 0.92824547 0.90495635 1.0000\n O O5 1.0 0.07175452999999997 0.67503159 0.90495635 1.0000\n O O6 1.0 0.32496841 0.39672294 0.90495635 1.0000\n O O7 1.0 0.28354932 0.03943067 0.23237927 1.0000\n O O8 1.0 0.75588135 0.71645068 0.23237927 1.0000\n O O9 1.0 0.9605693300000001 0.24411865 0.23237927 1.0000\n O O10 1.0 0.24411864999999994 0.9605693299999999 0.73237927 1.0000\n O O11 1.0 0.03943067 0.28354932 0.73237927 1.0000\n O O12 1.0 0.71645068 0.75588135 0.73237927 1.0000\n O O13 1.0 0.05092614 0.63041099 0.08566079 1.0000\n O O14 1.0 0.5794848500000002 0.94907386 0.08566079 1.0000\n O O15 1.0 0.36958901 0.42051515 0.08566079 1.0000\n O O16 1.0 0.42051515 0.36958901 0.5856607900000004 1.0000\n O O17 1.0 0.63041099 0.05092614 0.5856607900000004 1.0000\n O O18 1.0 0.9490738600000002 0.57948485 0.5856607900000004 1.0000\n Pm Pm1 1.0 0.4782132021600001 0.41442411271999996 0.6927690463200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13c0f27c-89aa-406f-8955-74a25ef594f9", "mp_id": "mp-766479", "action_prompt": "Insert a Fm atom in the line between atoms at indices 3 and 15, and the inserted atom must be 5.57 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Fe4B8O24\n_chemical_formula_sum \"Li8 Mn2 Fe4 B8 O24\"\n_cell_length_a 9.006655\n_cell_length_b 5.291647\n_cell_length_c 9.95652407\n_cell_angle_alpha 89.10302316000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.394683 0.831959 0.602358 1.0000\n Li Li2 1.0 0.73529 0.841653 0.087027 1.0000\n Li Li3 1.0 0.908372 0.649153 0.887758 1.0000\n Li Li4 1.0 0.229406 0.653829 0.836898 1.0000\n Li Li5 1.0 0.26471 0.341653 0.587027 1.0000\n Li Li6 1.0 0.605317 0.331959 0.10235799999999999 1.0000\n Li Li7 1.0 0.091628 0.149153 0.387758 1.0000\n Li Li8 1.0 0.770594 0.153829 0.336898 1.0000\n Mn Mn1 1.0 0.722223 0.8544400000000001 0.668748 1.0000\n Mn Mn2 1.0 0.277777 0.35444 0.16874799999999995 1.0000\n Fe Fe1 1.0 0.064506 0.8481590000000002 0.126166 1.0000\n Fe Fe2 1.0 0.5735869999999998 0.649928 0.3690569999999999 1.0000\n Fe Fe3 1.0 0.935494 0.34815900000000005 0.6261659999999998 1.0000\n Fe Fe4 1.0 0.426413 0.14992799999999998 0.869057 1.0000\n B B1 1.0 0.08047199999999999 0.8317770000000001 0.623464 1.0000\n B B2 1.0 0.415644 0.8438290000000002 0.12827199999999997 1.0000\n B B3 1.0 0.567095 0.659935 0.8806559999999999 1.0000\n B B4 1.0 0.9100429999999999 0.658718 0.372126 1.0000\n B B5 1.0 0.584356 0.34382900000000005 0.6282719999999999 1.0000\n B B6 1.0 0.9195279999999999 0.33177700000000004 0.123464 1.0000\n B B7 1.0 0.089957 0.158718 0.872126 1.0000\n B B8 1.0 0.432905 0.159935 0.380656 1.0000\n O O1 1.0 0.075027 0.91049 0.9200009999999997 1.0000\n O O2 1.0 0.434618 0.9047350000000001 0.410436 1.0000\n O O3 1.0 0.700457 0.788015 0.8752989999999999 1.0000\n O O4 1.0 0.433508 0.786553 0.8552309999999999 1.0000\n O O5 1.0 0.027538999999999994 0.7991320000000002 0.3203459999999999 1.0000\n O O6 1.0 0.771052 0.780239 0.373826 1.0000\n O O7 1.0 0.9384529999999999 0.723059 0.646033 1.0000\n O O8 1.0 0.274037 0.736599 0.131642 1.0000\n O O9 1.0 0.538481 0.697127 0.163799 1.0000\n O O10 1.0 0.202319 0.683017 0.6387019999999999 1.0000\n O O11 1.0 0.568837 0.59586 0.589137 1.0000\n O O12 1.0 0.912374 0.589008 0.088743 1.0000\n O O13 1.0 0.565382 0.404735 0.910436 1.0000\n O O14 1.0 0.9249729999999999 0.41049 0.420001 1.0000\n O O15 1.0 0.9724609999999999 0.299132 0.820346 1.0000\n O O16 1.0 0.299543 0.288015 0.37529899999999994 1.0000\n O O17 1.0 0.22894800000000004 0.280239 0.873826 1.0000\n O O18 1.0 0.566492 0.286553 0.355231 1.0000\n O O19 1.0 0.725963 0.23659900000000003 0.6316419999999999 1.0000\n O O20 1.0 0.061547 0.22305900000000006 0.146033 1.0000\n O O21 1.0 0.46151899999999996 0.19712700000000005 0.663799 1.0000\n O O22 1.0 0.797681 0.183017 0.138702 1.0000\n O O23 1.0 0.087626 0.08900800000000002 0.5887429999999998 1.0000\n O O24 1.0 0.431163 0.09586000000000003 0.089137 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Fe4B8O24Fm\n_chemical_formula_sum \"Li8 Mn2 Fe4 B8 O24 Fm1\"\n_cell_length_a 9.006655\n_cell_length_b 5.291647\n_cell_length_c 9.95652407\n_cell_angle_alpha 89.10302316000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.394683 0.831959 0.602358 1.0000\n Li Li2 1.0 0.73529 0.841653 0.087027 1.0000\n Li Li3 1.0 0.908372 0.649153 0.887758 1.0000\n Li Li4 1.0 0.229406 0.653829 0.836898 1.0000\n Li Li5 1.0 0.26471 0.341653 0.587027 1.0000\n Li Li6 1.0 0.605317 0.331959 0.10235799999999999 1.0000\n Li Li7 1.0 0.091628 0.149153 0.387758 1.0000\n Li Li8 1.0 0.770594 0.153829 0.336898 1.0000\n Mn Mn1 1.0 0.722223 0.8544400000000001 0.668748 1.0000\n Mn Mn2 1.0 0.277777 0.35444 0.16874799999999995 1.0000\n Fe Fe1 1.0 0.064506 0.8481590000000002 0.126166 1.0000\n Fe Fe2 1.0 0.5735869999999998 0.649928 0.3690569999999999 1.0000\n Fe Fe3 1.0 0.935494 0.34815900000000005 0.6261659999999998 1.0000\n Fe Fe4 1.0 0.426413 0.14992799999999998 0.869057 1.0000\n B B1 1.0 0.08047199999999999 0.8317770000000001 0.623464 1.0000\n B B2 1.0 0.415644 0.8438290000000002 0.12827199999999997 1.0000\n B B3 1.0 0.567095 0.659935 0.8806559999999999 1.0000\n B B4 1.0 0.9100429999999999 0.658718 0.372126 1.0000\n B B5 1.0 0.584356 0.34382900000000005 0.6282719999999999 1.0000\n B B6 1.0 0.9195279999999999 0.33177700000000004 0.123464 1.0000\n B B7 1.0 0.089957 0.158718 0.872126 1.0000\n B B8 1.0 0.432905 0.159935 0.380656 1.0000\n O O1 1.0 0.075027 0.91049 0.9200009999999997 1.0000\n O O2 1.0 0.434618 0.9047350000000001 0.410436 1.0000\n O O3 1.0 0.700457 0.788015 0.8752989999999999 1.0000\n O O4 1.0 0.433508 0.786553 0.8552309999999999 1.0000\n O O5 1.0 0.027538999999999994 0.7991320000000002 0.3203459999999999 1.0000\n O O6 1.0 0.771052 0.780239 0.373826 1.0000\n O O7 1.0 0.9384529999999999 0.723059 0.646033 1.0000\n O O8 1.0 0.274037 0.736599 0.131642 1.0000\n O O9 1.0 0.538481 0.697127 0.163799 1.0000\n O O10 1.0 0.202319 0.683017 0.6387019999999999 1.0000\n O O11 1.0 0.568837 0.59586 0.589137 1.0000\n O O12 1.0 0.912374 0.589008 0.088743 1.0000\n O O13 1.0 0.565382 0.404735 0.910436 1.0000\n O O14 1.0 0.9249729999999999 0.41049 0.420001 1.0000\n O O15 1.0 0.9724609999999999 0.299132 0.820346 1.0000\n O O16 1.0 0.299543 0.288015 0.37529899999999994 1.0000\n O O17 1.0 0.22894800000000004 0.280239 0.873826 1.0000\n O O18 1.0 0.566492 0.286553 0.355231 1.0000\n O O19 1.0 0.725963 0.23659900000000003 0.6316419999999999 1.0000\n O O20 1.0 0.061547 0.22305900000000006 0.146033 1.0000\n O O21 1.0 0.46151899999999996 0.19712700000000005 0.663799 1.0000\n O O22 1.0 0.797681 0.183017 0.138702 1.0000\n O O23 1.0 0.087626 0.08900800000000002 0.5887429999999998 1.0000\n O O24 1.0 0.431163 0.09586000000000003 0.089137 1.0000\n Fm Fm1 1.0 0.371319356 0.7986090000000001 0.29692498799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a09298f3-4036-47ae-8bfe-7294615269eb", "mp_id": "mp-889216", "action_prompt": "Insert a Eu atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.84 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O10F2\n_chemical_formula_sum \"Mn6 O10 F2\"\n_cell_length_a 4.546964\n_cell_length_b 5.45334602\n_cell_length_c 7.536521800000001\n_cell_angle_alpha 86.42265089\n_cell_angle_beta 89.95481883\n_cell_angle_gamma 89.8901646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.502042 0.999461 0.510787 1.0000\n Mn Mn2 1.0 0.525855 0.33785000000000004 0.15799799999999992 1.0000\n Mn Mn3 1.0 0.495314 0.6629740000000004 0.8332099999999997 1.0000\n Mn Mn4 1.0 0.992242 0.330941 0.676241 1.0000\n Mn Mn5 1.0 0.9899959999999999 0.6786990000000002 0.336332 1.0000\n Mn Mn6 1.0 0.988232 0.9899600000000002 0.986952 1.0000\n O O1 1.0 0.8062009999999998 0.566227 0.6294279999999997 1.0000\n O O2 1.0 0.810154 0.225307 0.963112 1.0000\n O O3 1.0 0.805824 0.9022510000000001 0.29497599999999985 1.0000\n O O4 1.0 0.690116 0.893042 0.7990299999999999 1.0000\n O O5 1.0 0.695157 0.233052 0.461164 1.0000\n O O6 1.0 0.699243 0.568198 0.128462 1.0000\n O O7 1.0 0.30838799999999994 0.43304500000000007 0.871445 1.0000\n O O8 1.0 0.307133 0.7685050000000002 0.538444 1.0000\n O O9 1.0 0.197134 0.769443 0.042188 1.0000\n O O10 1.0 0.190883 0.10076700000000001 0.705067 1.0000\n F F1 1.0 0.300584 0.104352 0.19842399999999996 1.0000\n F F2 1.0 0.1955 0.435927 0.366736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O10F2Eu\n_chemical_formula_sum \"Mn6 O10 F2 Eu1\"\n_cell_length_a 4.546964\n_cell_length_b 5.45334602\n_cell_length_c 7.536521800000001\n_cell_angle_alpha 86.42265089\n_cell_angle_beta 89.95481883\n_cell_angle_gamma 89.8901646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.502042 0.999461 0.510787 1.0000\n Mn Mn2 1.0 0.525855 0.33785000000000004 0.15799799999999992 1.0000\n Mn Mn3 1.0 0.495314 0.6629740000000004 0.8332099999999997 1.0000\n Mn Mn4 1.0 0.992242 0.330941 0.676241 1.0000\n Mn Mn5 1.0 0.9899959999999999 0.6786990000000002 0.336332 1.0000\n Mn Mn6 1.0 0.988232 0.9899600000000002 0.986952 1.0000\n O O1 1.0 0.8062009999999998 0.566227 0.6294279999999997 1.0000\n O O2 1.0 0.810154 0.225307 0.963112 1.0000\n O O3 1.0 0.805824 0.9022510000000001 0.29497599999999985 1.0000\n O O4 1.0 0.690116 0.893042 0.7990299999999999 1.0000\n O O5 1.0 0.695157 0.233052 0.461164 1.0000\n O O6 1.0 0.699243 0.568198 0.128462 1.0000\n O O7 1.0 0.30838799999999994 0.43304500000000007 0.871445 1.0000\n O O8 1.0 0.307133 0.7685050000000002 0.538444 1.0000\n O O9 1.0 0.197134 0.769443 0.042188 1.0000\n O O10 1.0 0.190883 0.10076700000000001 0.705067 1.0000\n F F1 1.0 0.300584 0.104352 0.19842399999999996 1.0000\n F F2 1.0 0.1955 0.435927 0.366736 1.0000\n Eu Eu1 1.0 0.7229382379999999 0.498399031 0.4894132899999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23058319-4255-41f0-b550-6c16407e87c3", "mp_id": "mp-1222724", "action_prompt": "Insert a Hs atom in the line between atoms at indices 14 and 18, and the inserted atom must be 2.08 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu6Ga19Pd3\n_chemical_formula_sum \"Lu6 Ga19 Pd3\"\n_cell_length_a 8.11245202\n_cell_length_b 8.11245202\n_cell_length_c 15.86676528\n_cell_angle_alpha 76.36422931\n_cell_angle_beta 76.36422931\n_cell_angle_gamma 30.321621739999983\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.09843199999999999 0.098432 0.598177 1.0000\n Lu Lu2 1.0 0.6001429999999998 0.6001430000000003 0.099111 1.0000\n Lu Lu3 1.0 0.39895400000000003 0.39895400000000003 0.901909 1.0000\n Lu Lu4 1.0 0.9024650000000003 0.902465 0.40108399999999994 1.0000\n Lu Lu5 1.0 0.25117199999999973 0.251172 0.749833 1.0000\n Lu Lu6 1.0 0.7495319999999998 0.7495320000000003 0.250296 1.0000\n Ga Ga1 1.0 0.03789199999999999 0.03789199999999999 0.823165 1.0000\n Ga Ga2 1.0 0.5403410000000001 0.540341 0.320071 1.0000\n Ga Ga3 1.0 0.46145800000000003 0.4614579999999999 0.681236 1.0000\n Ga Ga4 1.0 0.961353 0.961353 0.1774489999999999 1.0000\n Ga Ga5 1.0 0.31954699999999997 0.319547 0.536716 1.0000\n Ga Ga6 1.0 0.8215900000000004 0.8215900000000004 0.038631 1.0000\n Ga Ga7 1.0 0.1780160000000001 0.1780160000000001 0.9618989999999996 1.0000\n Ga Ga8 1.0 0.6787700000000007 0.67877 0.460614 1.0000\n Ga Ga9 1.0 0.8897089999999998 0.889709 0.764315 1.0000\n Ga Ga10 1.0 0.39235799999999993 0.392358 0.260641 1.0000\n Ga Ga11 1.0 0.6078520000000001 0.607852 0.740715 1.0000\n Ga Ga12 1.0 0.10874800000000003 0.10874799999999998 0.238569 1.0000\n Ga Ga13 1.0 0.7598699999999993 0.7598700000000006 0.894195 1.0000\n Ga Ga14 1.0 0.261157 0.26115700000000025 0.38992799999999983 1.0000\n Ga Ga15 1.0 0.7364350000000001 0.7364350000000003 0.609364 1.0000\n Ga Ga16 1.0 0.23973000000000008 0.23973 0.10728299999999996 1.0000\n Ga Ga17 1.0 0.9996590000000001 0.999659 0.0008789999999999998 1.0000\n Ga Ga18 1.0 0.5038110000000001 0.503811 0.49534399999999984 1.0000\n Ga Ga19 1.0 0.906987 0.906987 0.593674 1.0000\n Pd Pd1 1.0 0.40978899999999985 0.4097890000000002 0.090668 1.0000\n Pd Pd2 1.0 0.590577 0.590577 0.9091669999999997 1.0000\n Pd Pd3 1.0 0.09365399999999992 0.09365400000000004 0.405067 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu6Ga19Pd3Hs\n_chemical_formula_sum \"Lu6 Ga19 Pd3 Hs1\"\n_cell_length_a 8.11245202\n_cell_length_b 8.11245202\n_cell_length_c 15.86676528\n_cell_angle_alpha 76.36422931\n_cell_angle_beta 76.36422931\n_cell_angle_gamma 30.321621739999983\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.09843199999999999 0.098432 0.598177 1.0000\n Lu Lu2 1.0 0.6001429999999998 0.6001430000000003 0.099111 1.0000\n Lu Lu3 1.0 0.39895400000000003 0.39895400000000003 0.901909 1.0000\n Lu Lu4 1.0 0.9024650000000003 0.902465 0.40108399999999994 1.0000\n Lu Lu5 1.0 0.25117199999999973 0.251172 0.749833 1.0000\n Lu Lu6 1.0 0.7495319999999998 0.7495320000000003 0.250296 1.0000\n Ga Ga1 1.0 0.03789199999999999 0.03789199999999999 0.823165 1.0000\n Ga Ga2 1.0 0.5403410000000001 0.540341 0.320071 1.0000\n Ga Ga3 1.0 0.46145800000000003 0.4614579999999999 0.681236 1.0000\n Ga Ga4 1.0 0.961353 0.961353 0.1774489999999999 1.0000\n Ga Ga5 1.0 0.31954699999999997 0.319547 0.536716 1.0000\n Ga Ga6 1.0 0.8215900000000004 0.8215900000000004 0.038631 1.0000\n Ga Ga7 1.0 0.1780160000000001 0.1780160000000001 0.9618989999999996 1.0000\n Ga Ga8 1.0 0.6787700000000007 0.67877 0.460614 1.0000\n Ga Ga9 1.0 0.8897089999999998 0.889709 0.764315 1.0000\n Ga Ga10 1.0 0.39235799999999993 0.392358 0.260641 1.0000\n Ga Ga11 1.0 0.6078520000000001 0.607852 0.740715 1.0000\n Ga Ga12 1.0 0.10874800000000003 0.10874799999999998 0.238569 1.0000\n Ga Ga13 1.0 0.7598699999999993 0.7598700000000006 0.894195 1.0000\n Ga Ga14 1.0 0.261157 0.26115700000000025 0.38992799999999983 1.0000\n Ga Ga15 1.0 0.7364350000000001 0.7364350000000003 0.609364 1.0000\n Ga Ga16 1.0 0.23973000000000008 0.23973 0.10728299999999996 1.0000\n Ga Ga17 1.0 0.9996590000000001 0.999659 0.0008789999999999998 1.0000\n Ga Ga18 1.0 0.5038110000000001 0.503811 0.49534399999999984 1.0000\n Ga Ga19 1.0 0.906987 0.906987 0.593674 1.0000\n Pd Pd1 1.0 0.40978899999999985 0.4097890000000002 0.090668 1.0000\n Pd Pd2 1.0 0.590577 0.590577 0.9091669999999997 1.0000\n Pd Pd3 1.0 0.09365399999999992 0.09365400000000004 0.405067 1.0000\n Hs Hs1 1.0 0.7822023079999993 0.7822023080000005 0.8718556399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc249dfa-7505-4c4e-944b-4b67e506e904", "mp_id": "mp-763224", "action_prompt": "Insert a Ne atom in the line between atoms at indices 21 and 19, and the inserted atom must be 3.13 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8O13F3\n_chemical_formula_sum \"Mn8 O13 F3\"\n_cell_length_a 4.991426\n_cell_length_b 7.063957810000001\n_cell_length_c 7.130215940000001\n_cell_angle_alpha 101.53322556\n_cell_angle_beta 90.21732414\n_cell_angle_gamma 90.13568098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.27491 0.5706629999999999 0.9337379999999997 1.0000\n Mn Mn2 1.0 0.742809 0.9207920000000004 0.5848139999999997 1.0000\n Mn Mn3 1.0 0.244876 0.069205 0.922985 1.0000\n Mn Mn4 1.0 0.731145 0.42106 0.567372 1.0000\n Mn Mn5 1.0 0.247811 0.57965 0.414557 1.0000\n Mn Mn6 1.0 0.76451 0.9116530000000004 0.06885 1.0000\n Mn Mn7 1.0 0.772782 0.4351290000000001 0.072736 1.0000\n Mn Mn8 1.0 0.224997 0.07985600000000001 0.433396 1.0000\n O O1 1.0 0.920917 0.941892 0.829469 1.0000\n O O2 1.0 0.430717 0.8272700000000003 0.937274 1.0000\n O O3 1.0 0.093392 0.328624 0.940834 1.0000\n O O4 1.0 0.063227 0.8302230000000002 0.440638 1.0000\n O O5 1.0 0.5921219999999999 0.43875800000000015 0.829362 1.0000\n O O6 1.0 0.56973 0.671059 0.559294 1.0000\n O O7 1.0 0.918424 0.4411350000000001 0.329184 1.0000\n O O8 1.0 0.40409399999999995 0.32729800000000014 0.439914 1.0000\n O O9 1.0 0.947577 0.6676730000000001 0.06197299999999998 1.0000\n O O10 1.0 0.445399 0.5628940000000001 0.16634 1.0000\n O O11 1.0 0.41068799999999994 0.060147000000000034 0.670985 1.0000\n O O12 1.0 0.902213 0.17061500000000002 0.557902 1.0000\n O O13 1.0 0.07611299999999999 0.059711000000000014 0.170063 1.0000\n F F1 1.0 0.562721 0.9427110000000002 0.319784 1.0000\n F F2 1.0 0.074129 0.5604520000000001 0.685062 1.0000\n F F3 1.0 0.584694 0.181527 0.063474 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8O13F3Ne\n_chemical_formula_sum \"Mn8 O13 F3 Ne1\"\n_cell_length_a 4.991426\n_cell_length_b 7.063957810000001\n_cell_length_c 7.130215940000001\n_cell_angle_alpha 101.53322556\n_cell_angle_beta 90.21732414\n_cell_angle_gamma 90.13568098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.27491 0.5706629999999999 0.9337379999999997 1.0000\n Mn Mn2 1.0 0.742809 0.9207920000000004 0.5848139999999997 1.0000\n Mn Mn3 1.0 0.244876 0.069205 0.922985 1.0000\n Mn Mn4 1.0 0.731145 0.42106 0.567372 1.0000\n Mn Mn5 1.0 0.247811 0.57965 0.414557 1.0000\n Mn Mn6 1.0 0.76451 0.9116530000000004 0.06885 1.0000\n Mn Mn7 1.0 0.772782 0.4351290000000001 0.072736 1.0000\n Mn Mn8 1.0 0.224997 0.07985600000000001 0.433396 1.0000\n O O1 1.0 0.920917 0.941892 0.829469 1.0000\n O O2 1.0 0.430717 0.8272700000000003 0.937274 1.0000\n O O3 1.0 0.093392 0.328624 0.940834 1.0000\n O O4 1.0 0.063227 0.8302230000000002 0.440638 1.0000\n O O5 1.0 0.5921219999999999 0.43875800000000015 0.829362 1.0000\n O O6 1.0 0.56973 0.671059 0.559294 1.0000\n O O7 1.0 0.918424 0.4411350000000001 0.329184 1.0000\n O O8 1.0 0.40409399999999995 0.32729800000000014 0.439914 1.0000\n O O9 1.0 0.947577 0.6676730000000001 0.06197299999999998 1.0000\n O O10 1.0 0.445399 0.5628940000000001 0.16634 1.0000\n O O11 1.0 0.41068799999999994 0.060147000000000034 0.670985 1.0000\n O O12 1.0 0.902213 0.17061500000000002 0.557902 1.0000\n O O13 1.0 0.07611299999999999 0.059711000000000014 0.170063 1.0000\n F F1 1.0 0.562721 0.9427110000000002 0.319784 1.0000\n F F2 1.0 0.074129 0.5604520000000001 0.685062 1.0000\n F F3 1.0 0.584694 0.181527 0.063474 1.0000\n Ne Ne1 1.0 0.7321275079999999 0.5574350960000002 0.438604882 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9db16b63-6ab6-4d53-9783-3ea25d841828", "mp_id": "mp-2230483", "action_prompt": "Insert a Xe atom in the line between atoms at indices 10 and 12, and the inserted atom must be 0.68 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV5CrO12\n_chemical_formula_sum \"Mg1 V5 Cr1 O12\"\n_cell_length_a 7.05553626\n_cell_length_b 7.05539907\n_cell_length_c 5.5347176\n_cell_angle_alpha 70.33758008\n_cell_angle_beta 109.66409515000001\n_cell_angle_gamma 103.71570313999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71917357 0.71916692 0.7499799099999999 1.0000\n V V1 1.0 0.92069481 0.9206882 0.25000902 1.0000\n V V2 1.0 0.19534167 0.61504876 0.76318886 1.0000\n V V3 1.0 0.38753905999999994 0.8447563599999997 0.21742233999999996 1.0000\n V V4 1.0 0.6150348299999997 0.19533106000000003 0.7368215899999998 1.0000\n V V5 1.0 0.8447168499999992 0.38752878 0.28258329 1.0000\n Cr Cr1 1.0 0.08525929999999995 0.08526085000000007 0.7500162699999998 1.0000\n O O1 1.0 0.012005419999999985 0.8003912399999997 0.67012507 1.0000\n O O2 1.0 0.05534948 0.38145115 0.67474034 1.0000\n O O3 1.0 0.1768270099999999 0.9835060499999998 0.15204320999999996 1.0000\n O O4 1.0 0.39928224999999995 0.7062551599999998 0.59988532 1.0000\n O O5 1.0 0.38142963 0.05534979999999997 0.82524215 1.0000\n O O6 1.0 0.28853657999999993 0.6056674199999997 0.10998684 1.0000\n O O7 1.0 0.7062055 0.39928568 0.9001195399999999 1.0000\n O O8 1.0 0.65561966 0.87111971 0.31953464 1.0000\n O O9 1.0 0.6056513999999996 0.28850761 0.39002083999999987 1.0000\n O O10 1.0 0.8003935699999999 0.011986620000000038 0.8298907699999999 1.0000\n O O11 1.0 0.87121498 0.6555989299999998 0.1804699 1.0000\n O O12 1.0 0.9834304399999999 0.17680571 0.34792007999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV5CrO12Xe\n_chemical_formula_sum \"Mg1 V5 Cr1 O12 Xe1\"\n_cell_length_a 7.05553626\n_cell_length_b 7.05539907\n_cell_length_c 5.5347176\n_cell_angle_alpha 70.33758008\n_cell_angle_beta 109.66409515000001\n_cell_angle_gamma 103.71570313999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71917357 0.71916692 0.7499799099999999 1.0000\n V V1 1.0 0.92069481 0.9206882 0.25000902 1.0000\n V V2 1.0 0.19534167 0.61504876 0.76318886 1.0000\n V V3 1.0 0.38753905999999994 0.8447563599999997 0.21742233999999996 1.0000\n V V4 1.0 0.6150348299999997 0.19533106000000003 0.7368215899999998 1.0000\n V V5 1.0 0.8447168499999992 0.38752878 0.28258329 1.0000\n Cr Cr1 1.0 0.08525929999999995 0.08526085000000007 0.7500162699999998 1.0000\n O O1 1.0 0.012005419999999985 0.8003912399999997 0.67012507 1.0000\n O O2 1.0 0.05534948 0.38145115 0.67474034 1.0000\n O O3 1.0 0.1768270099999999 0.9835060499999998 0.15204320999999996 1.0000\n O O4 1.0 0.39928224999999995 0.7062551599999998 0.59988532 1.0000\n O O5 1.0 0.38142963 0.05534979999999997 0.82524215 1.0000\n O O6 1.0 0.28853657999999993 0.6056674199999997 0.10998684 1.0000\n O O7 1.0 0.7062055 0.39928568 0.9001195399999999 1.0000\n O O8 1.0 0.65561966 0.87111971 0.31953464 1.0000\n O O9 1.0 0.6056513999999996 0.28850761 0.39002083999999987 1.0000\n O O10 1.0 0.8003935699999999 0.011986620000000038 0.8298907699999999 1.0000\n O O11 1.0 0.87121498 0.6555989299999998 0.1804699 1.0000\n O O12 1.0 0.9834304399999999 0.17680571 0.34792007999999996 1.0000\n Xe Xe1 1.0 0.37259254352999993 0.6820135146599996 0.48181978632000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c63dd38a-633e-444a-aa64-6f6d62d90ea9", "mp_id": "mp-1195793", "action_prompt": "Insert a Be atom in the line between atoms at indices 17 and 16, and the inserted atom must be 5.39 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4P4H4O20\n_chemical_formula_sum \"Ba4 Fe4 P4 H4 O20\"\n_cell_length_a 5.105461\n_cell_length_b 8.951228\n_cell_length_c 10.086886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9646789999999998 0.266365 0.71849 1.0000\n Ba Ba2 1.0 0.46467899999999995 0.233635 0.28151 1.0000\n Ba Ba3 1.0 0.535321 0.733635 0.21849000000000002 1.0000\n Ba Ba4 1.0 0.035321 0.7663649999999997 0.78151 1.0000\n Fe Fe1 1.0 0.9724999999999999 0.03551 0.077697 1.0000\n Fe Fe2 1.0 0.4725 0.46448999999999996 0.9223030000000001 1.0000\n Fe Fe3 1.0 0.5275 0.9644899999999998 0.577697 1.0000\n Fe Fe4 1.0 0.0275 0.53551 0.42230300000000004 1.0000\n P P1 1.0 0.477466 0.078464 0.9040920000000001 1.0000\n P P2 1.0 0.9774659999999998 0.421536 0.09590800000000002 1.0000\n P P3 1.0 0.022534 0.921536 0.404092 1.0000\n P P4 1.0 0.522534 0.5784639999999999 0.5959080000000001 1.0000\n H H1 1.0 0.359853 0.23973099999999997 0.540967 1.0000\n H H2 1.0 0.8598529999999999 0.260269 0.4590330000000001 1.0000\n H H3 1.0 0.140147 0.760269 0.040967 1.0000\n H H4 1.0 0.640147 0.7397309999999998 0.959033 1.0000\n O O1 1.0 0.042196 0.253042 0.12030600000000001 1.0000\n O O2 1.0 0.542196 0.24695799999999998 0.8796940000000001 1.0000\n O O3 1.0 0.457804 0.746958 0.620306 1.0000\n O O4 1.0 0.957804 0.753042 0.379694 1.0000\n O O5 1.0 0.554372 0.036155 0.049706 1.0000\n O O6 1.0 0.05437199999999999 0.46384499999999995 0.950294 1.0000\n O O7 1.0 0.945628 0.9638449999999998 0.549706 1.0000\n O O8 1.0 0.44562799999999997 0.5361549999999999 0.450294 1.0000\n O O9 1.0 0.176612 0.054087 0.8872410000000002 1.0000\n O O10 1.0 0.676612 0.445913 0.112759 1.0000\n O O11 1.0 0.323388 0.945913 0.387241 1.0000\n O O12 1.0 0.823388 0.554087 0.612759 1.0000\n O O13 1.0 0.8710459999999999 0.013808 0.299059 1.0000\n O O14 1.0 0.371046 0.486192 0.700941 1.0000\n O O15 1.0 0.628954 0.986192 0.799059 1.0000\n O O16 1.0 0.128954 0.513808 0.200941 1.0000\n O O17 1.0 0.524335 0.18687 0.5586400000000001 1.0000\n O O18 1.0 0.024335 0.31313 0.44136 1.0000\n O O19 1.0 0.975665 0.8131299999999999 0.05864 1.0000\n O O20 1.0 0.47566499999999995 0.68687 0.9413600000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4P4H4O20Be\n_chemical_formula_sum \"Ba4 Fe4 P4 H4 O20 Be1\"\n_cell_length_a 5.105461\n_cell_length_b 8.951228\n_cell_length_c 10.086886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9646789999999998 0.266365 0.71849 1.0000\n Ba Ba2 1.0 0.46467899999999995 0.233635 0.28151 1.0000\n Ba Ba3 1.0 0.535321 0.733635 0.21849000000000002 1.0000\n Ba Ba4 1.0 0.035321 0.7663649999999997 0.78151 1.0000\n Fe Fe1 1.0 0.9724999999999999 0.03551 0.077697 1.0000\n Fe Fe2 1.0 0.4725 0.46448999999999996 0.9223030000000001 1.0000\n Fe Fe3 1.0 0.5275 0.9644899999999998 0.577697 1.0000\n Fe Fe4 1.0 0.0275 0.53551 0.42230300000000004 1.0000\n P P1 1.0 0.477466 0.078464 0.9040920000000001 1.0000\n P P2 1.0 0.9774659999999998 0.421536 0.09590800000000002 1.0000\n P P3 1.0 0.022534 0.921536 0.404092 1.0000\n P P4 1.0 0.522534 0.5784639999999999 0.5959080000000001 1.0000\n H H1 1.0 0.359853 0.23973099999999997 0.540967 1.0000\n H H2 1.0 0.8598529999999999 0.260269 0.4590330000000001 1.0000\n H H3 1.0 0.140147 0.760269 0.040967 1.0000\n H H4 1.0 0.640147 0.7397309999999998 0.959033 1.0000\n O O1 1.0 0.042196 0.253042 0.12030600000000001 1.0000\n O O2 1.0 0.542196 0.24695799999999998 0.8796940000000001 1.0000\n O O3 1.0 0.457804 0.746958 0.620306 1.0000\n O O4 1.0 0.957804 0.753042 0.379694 1.0000\n O O5 1.0 0.554372 0.036155 0.049706 1.0000\n O O6 1.0 0.05437199999999999 0.46384499999999995 0.950294 1.0000\n O O7 1.0 0.945628 0.9638449999999998 0.549706 1.0000\n O O8 1.0 0.44562799999999997 0.5361549999999999 0.450294 1.0000\n O O9 1.0 0.176612 0.054087 0.8872410000000002 1.0000\n O O10 1.0 0.676612 0.445913 0.112759 1.0000\n O O11 1.0 0.323388 0.945913 0.387241 1.0000\n O O12 1.0 0.823388 0.554087 0.612759 1.0000\n O O13 1.0 0.8710459999999999 0.013808 0.299059 1.0000\n O O14 1.0 0.371046 0.486192 0.700941 1.0000\n O O15 1.0 0.628954 0.986192 0.799059 1.0000\n O O16 1.0 0.128954 0.513808 0.200941 1.0000\n O O17 1.0 0.524335 0.18687 0.5586400000000001 1.0000\n O O18 1.0 0.024335 0.31313 0.44136 1.0000\n O O19 1.0 0.975665 0.8131299999999999 0.05864 1.0000\n O O20 1.0 0.47566499999999995 0.68687 0.9413600000000001 1.0000\n Be Be1 1.0 0.20869599999999996 0.251016028 0.37318220399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ff05b00-3d24-410f-8051-2ba89fe23db8", "mp_id": "mp-1233619", "action_prompt": "Insert a Kr atom in the line between atoms at indices 20 and 11, and the inserted atom must be 4.48 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16\"\n_cell_length_a 5.56800446\n_cell_length_b 7.7546931\n_cell_length_c 10.101868360000001\n_cell_angle_alpha 112.66910609\n_cell_angle_beta 96.09810579\n_cell_angle_gamma 91.71471193\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.22383848 0.85998191 0.07451172 1.0000\n Sr Sr2 1.0 0.7887113199999998 0.19358176999999993 0.9670207399999999 1.0000\n Mg Mg1 1.0 0.2264967899999999 0.6966403899999997 0.73733585 1.0000\n Zn Zn1 1.0 0.0012293799999999987 0.30044577 0.5963281 1.0000\n Zn Zn2 1.0 0.9107210499999999 0.63058701 0.33584322 1.0000\n Sn Sn1 1.0 0.54022497 0.82861899 0.4941974 1.0000\n Sn Sn2 1.0 0.40829028999999994 0.20426227 0.4956748 1.0000\n P P1 1.0 0.36009773 0.39749215999999976 0.23667773999999997 1.0000\n P P2 1.0 0.69029053 0.61640477 0.7690567 1.0000\n P P3 1.0 0.78337198 0.9574071999999996 0.25582837 1.0000\n P P4 1.0 0.21207284 0.04877778999999996 0.74941189 1.0000\n O O1 1.0 0.9529961899999999 0.6393431399999997 0.8434230099999999 1.0000\n O O2 1.0 0.6298214 0.43778128 0.21753192 1.0000\n O O3 1.0 0.6297036799999999 0.7747698699999996 0.71618445 1.0000\n O O4 1.0 0.9893408799999999 0.15794164 0.73336327 1.0000\n O O5 1.0 0.48411383 0.60807463 0.85738279 1.0000\n O O6 1.0 0.19778879999999996 0.8545666299999999 0.61025841 1.0000\n O O7 1.0 0.8036627899999998 0.13522278 0.39952661 1.0000\n O O8 1.0 0.18717658 0.9770010099999995 0.87290129 1.0000\n O O9 1.0 0.34554361 0.22630098 0.2829606 1.0000\n O O10 1.0 0.80588519 0.0041815700000000025 0.1221507 1.0000\n O O11 1.0 0.18659863 0.3593575299999998 0.10011749 1.0000\n O O12 1.0 0.27209621 0.57386454 0.36332504 1.0000\n O O13 1.0 0.68676092 0.4252907899999998 0.62910468 1.0000\n O O14 1.0 0.54361644 0.8435096499999997 0.24172187 1.0000\n O O15 1.0 0.9955762099999999 0.8304269200000001 0.26532302 1.0000\n O O16 1.0 0.45349725999999996 0.15890700999999985 0.77033833 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgZn2Sn2P4O16Kr\n_chemical_formula_sum \"Sr2 Mg1 Zn2 Sn2 P4 O16 Kr1\"\n_cell_length_a 5.56800446\n_cell_length_b 7.7546931\n_cell_length_c 10.101868360000001\n_cell_angle_alpha 112.66910609\n_cell_angle_beta 96.09810579\n_cell_angle_gamma 91.71471193\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.22383848 0.85998191 0.07451172 1.0000\n Sr Sr2 1.0 0.7887113199999998 0.19358176999999993 0.9670207399999999 1.0000\n Mg Mg1 1.0 0.2264967899999999 0.6966403899999997 0.73733585 1.0000\n Zn Zn1 1.0 0.0012293799999999987 0.30044577 0.5963281 1.0000\n Zn Zn2 1.0 0.9107210499999999 0.63058701 0.33584322 1.0000\n Sn Sn1 1.0 0.54022497 0.82861899 0.4941974 1.0000\n Sn Sn2 1.0 0.40829028999999994 0.20426227 0.4956748 1.0000\n P P1 1.0 0.36009773 0.39749215999999976 0.23667773999999997 1.0000\n P P2 1.0 0.69029053 0.61640477 0.7690567 1.0000\n P P3 1.0 0.78337198 0.9574071999999996 0.25582837 1.0000\n P P4 1.0 0.21207284 0.04877778999999996 0.74941189 1.0000\n O O1 1.0 0.9529961899999999 0.6393431399999997 0.8434230099999999 1.0000\n O O2 1.0 0.6298214 0.43778128 0.21753192 1.0000\n O O3 1.0 0.6297036799999999 0.7747698699999996 0.71618445 1.0000\n O O4 1.0 0.9893408799999999 0.15794164 0.73336327 1.0000\n O O5 1.0 0.48411383 0.60807463 0.85738279 1.0000\n O O6 1.0 0.19778879999999996 0.8545666299999999 0.61025841 1.0000\n O O7 1.0 0.8036627899999998 0.13522278 0.39952661 1.0000\n O O8 1.0 0.18717658 0.9770010099999995 0.87290129 1.0000\n O O9 1.0 0.34554361 0.22630098 0.2829606 1.0000\n O O10 1.0 0.80588519 0.0041815700000000025 0.1221507 1.0000\n O O11 1.0 0.18659863 0.3593575299999998 0.10011749 1.0000\n O O12 1.0 0.27209621 0.57386454 0.36332504 1.0000\n O O13 1.0 0.68676092 0.4252907899999998 0.62910468 1.0000\n O O14 1.0 0.54361644 0.8435096499999997 0.24172187 1.0000\n O O15 1.0 0.9955762099999999 0.8304269200000001 0.26532302 1.0000\n O O16 1.0 0.45349725999999996 0.15890700999999985 0.77033833 1.0000\n Kr Kr1 1.0 0.900183341 0.4113201363699998 0.5844862507099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80682a4a-3fcf-41c6-962b-e36f9fbb0de1", "mp_id": "mp-1234114", "action_prompt": "Insert a At atom in the line between atoms at indices 4 and 18, and the inserted atom must be 1.58 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe8O8F8\n_chemical_formula_sum \"Mg1 Fe8 O8 F8\"\n_cell_length_a 5.19088003\n_cell_length_b 5.2832088399999995\n_cell_length_c 11.751094119999998\n_cell_angle_alpha 88.19506896\n_cell_angle_beta 93.5200272\n_cell_angle_gamma 92.18298936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.487906 0.959648 0.031686 1.0000\n Fe Fe1 1.0 0.9682300000000001 0.929324 0.993212 1.0000\n Fe Fe2 1.0 0.04429499999999997 0.074002 0.252884 1.0000\n Fe Fe3 1.0 0.9424849999999999 0.9161250000000002 0.498881 1.0000\n Fe Fe4 1.0 0.100092 0.040119999999999996 0.747845 1.0000\n Fe Fe5 1.0 0.592341 0.43402900000000005 0.1454 1.0000\n Fe Fe6 1.0 0.440772 0.56297 0.624762 1.0000\n Fe Fe7 1.0 0.458542 0.5422770000000001 0.875047 1.0000\n Fe Fe8 1.0 0.409459 0.576203 0.372533 1.0000\n O O1 1.0 0.156983 0.831389 0.37461300000000003 1.0000\n O O2 1.0 0.18583000000000002 0.8183310000000003 0.627514 1.0000\n O O3 1.0 0.24424999999999997 0.833831 0.883733 1.0000\n O O4 1.0 0.304463 0.339457 0.253876 1.0000\n O O5 1.0 0.32898599999999995 0.33460300000000004 0.749853 1.0000\n O O6 1.0 0.681881 0.6517490000000001 0.003179 1.0000\n O O7 1.0 0.651791 0.680706 0.502508 1.0000\n O O8 1.0 0.79932 0.121593 0.119483 1.0000\n F F1 1.0 0.228695 0.8532840000000002 0.137959 1.0000\n F F2 1.0 0.322473 0.281821 0.994649 1.0000\n F F3 1.0 0.27534 0.35230000000000006 0.500959 1.0000\n F F4 1.0 0.6735959999999999 0.699544 0.267177 1.0000\n F F5 1.0 0.681718 0.6905420000000001 0.7538130000000001 1.0000\n F F6 1.0 0.8204849999999999 0.17325500000000002 0.375689 1.0000\n F F7 1.0 0.844088 0.150382 0.6201 1.0000\n F F8 1.0 0.842089 0.152515 0.8551440000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe8O8F8At\n_chemical_formula_sum \"Mg1 Fe8 O8 F8 At1\"\n_cell_length_a 5.19088003\n_cell_length_b 5.2832088399999995\n_cell_length_c 11.751094119999998\n_cell_angle_alpha 88.19506896\n_cell_angle_beta 93.5200272\n_cell_angle_gamma 92.18298936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.487906 0.959648 0.031686 1.0000\n Fe Fe1 1.0 0.9682300000000001 0.929324 0.993212 1.0000\n Fe Fe2 1.0 0.04429499999999997 0.074002 0.252884 1.0000\n Fe Fe3 1.0 0.9424849999999999 0.9161250000000002 0.498881 1.0000\n Fe Fe4 1.0 0.100092 0.040119999999999996 0.747845 1.0000\n Fe Fe5 1.0 0.592341 0.43402900000000005 0.1454 1.0000\n Fe Fe6 1.0 0.440772 0.56297 0.624762 1.0000\n Fe Fe7 1.0 0.458542 0.5422770000000001 0.875047 1.0000\n Fe Fe8 1.0 0.409459 0.576203 0.372533 1.0000\n O O1 1.0 0.156983 0.831389 0.37461300000000003 1.0000\n O O2 1.0 0.18583000000000002 0.8183310000000003 0.627514 1.0000\n O O3 1.0 0.24424999999999997 0.833831 0.883733 1.0000\n O O4 1.0 0.304463 0.339457 0.253876 1.0000\n O O5 1.0 0.32898599999999995 0.33460300000000004 0.749853 1.0000\n O O6 1.0 0.681881 0.6517490000000001 0.003179 1.0000\n O O7 1.0 0.651791 0.680706 0.502508 1.0000\n O O8 1.0 0.79932 0.121593 0.119483 1.0000\n F F1 1.0 0.228695 0.8532840000000002 0.137959 1.0000\n F F2 1.0 0.322473 0.281821 0.994649 1.0000\n F F3 1.0 0.27534 0.35230000000000006 0.500959 1.0000\n F F4 1.0 0.6735959999999999 0.699544 0.267177 1.0000\n F F5 1.0 0.681718 0.6905420000000001 0.7538130000000001 1.0000\n F F6 1.0 0.8204849999999999 0.17325500000000002 0.375689 1.0000\n F F7 1.0 0.844088 0.150382 0.6201 1.0000\n F F8 1.0 0.842089 0.152515 0.8551440000000001 1.0000\n At At1 1.0 0.20550059399999995 0.154686274 0.8648300959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5005a86-46d5-49c3-b05f-8eaa050ee03d", "mp_id": "mp-753838", "action_prompt": "Insert a Er atom in the line between atoms at indices 6 and 24, and the inserted atom must be 2.14 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si4Ni4O14\n_chemical_formula_sum \"Li4 Si4 Ni4 O14\"\n_cell_length_a 5.073724\n_cell_length_b 4.873180050000001\n_cell_length_c 13.026503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.37091593000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34214 0.595534 0.585631 1.0000\n Li Li2 1.0 0.34214 0.595534 0.914369 1.0000\n Li Li3 1.0 0.7466059999999999 0.404466 0.414369 1.0000\n Li Li4 1.0 0.7466059999999999 0.404466 0.085631 1.0000\n Si Si1 1.0 0.39902799999999994 0.704254 0.36375500000000005 1.0000\n Si Si2 1.0 0.39902799999999994 0.704254 0.136245 1.0000\n Si Si3 1.0 0.6947739999999999 0.29574600000000006 0.636245 1.0000\n Si Si4 1.0 0.6947739999999999 0.29574600000000006 0.8637550000000002 1.0000\n Ni Ni1 1.0 0.035528 0.0 0.0 1.0000\n Ni Ni2 1.0 0.035528 0.0 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.022368999999999997 0.010467 0.25 1.0000\n Ni Ni4 1.0 0.011901999999999982 0.989533 0.75 1.0000\n O O1 1.0 0.143274 0.812645 0.135176 1.0000\n O O2 1.0 0.143274 0.812645 0.364824 1.0000\n O O3 1.0 0.362601 0.514826 0.25 1.0000\n O O4 1.0 0.7309109999999999 0.9796500000000001 0.869635 1.0000\n O O5 1.0 0.7309109999999999 0.9796500000000001 0.6303649999999998 1.0000\n O O6 1.0 0.362782 0.447935 0.050962 1.0000\n O O7 1.0 0.362782 0.447935 0.44903800000000005 1.0000\n O O8 1.0 0.330629 0.187355 0.8648240000000001 1.0000\n O O9 1.0 0.330629 0.187355 0.635176 1.0000\n O O10 1.0 0.8477739999999999 0.485174 0.75 1.0000\n O O11 1.0 0.7512609999999998 0.02035 0.369635 1.0000\n O O12 1.0 0.7512609999999998 0.02035 0.130365 1.0000\n O O13 1.0 0.9148469999999999 0.552065 0.949038 1.0000\n O O14 1.0 0.9148469999999999 0.552065 0.550962 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si4Ni4O14Er\n_chemical_formula_sum \"Li4 Si4 Ni4 O14 Er1\"\n_cell_length_a 5.073724\n_cell_length_b 4.873180050000001\n_cell_length_c 13.026503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.37091593000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34214 0.595534 0.585631 1.0000\n Li Li2 1.0 0.34214 0.595534 0.914369 1.0000\n Li Li3 1.0 0.7466059999999999 0.404466 0.414369 1.0000\n Li Li4 1.0 0.7466059999999999 0.404466 0.085631 1.0000\n Si Si1 1.0 0.39902799999999994 0.704254 0.36375500000000005 1.0000\n Si Si2 1.0 0.39902799999999994 0.704254 0.136245 1.0000\n Si Si3 1.0 0.6947739999999999 0.29574600000000006 0.636245 1.0000\n Si Si4 1.0 0.6947739999999999 0.29574600000000006 0.8637550000000002 1.0000\n Ni Ni1 1.0 0.035528 0.0 0.0 1.0000\n Ni Ni2 1.0 0.035528 0.0 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.022368999999999997 0.010467 0.25 1.0000\n Ni Ni4 1.0 0.011901999999999982 0.989533 0.75 1.0000\n O O1 1.0 0.143274 0.812645 0.135176 1.0000\n O O2 1.0 0.143274 0.812645 0.364824 1.0000\n O O3 1.0 0.362601 0.514826 0.25 1.0000\n O O4 1.0 0.7309109999999999 0.9796500000000001 0.869635 1.0000\n O O5 1.0 0.7309109999999999 0.9796500000000001 0.6303649999999998 1.0000\n O O6 1.0 0.362782 0.447935 0.050962 1.0000\n O O7 1.0 0.362782 0.447935 0.44903800000000005 1.0000\n O O8 1.0 0.330629 0.187355 0.8648240000000001 1.0000\n O O9 1.0 0.330629 0.187355 0.635176 1.0000\n O O10 1.0 0.8477739999999999 0.485174 0.75 1.0000\n O O11 1.0 0.7512609999999998 0.02035 0.369635 1.0000\n O O12 1.0 0.7512609999999998 0.02035 0.130365 1.0000\n O O13 1.0 0.9148469999999999 0.552065 0.949038 1.0000\n O O14 1.0 0.9148469999999999 0.552065 0.550962 1.0000\n Er Er1 1.0 0.8059108649999999 0.42518709500000007 0.794205465 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62a4bc6b-ea56-4375-b8e3-fd07bbad2680", "mp_id": "mp-861612", "action_prompt": "Insert a U atom in the line between atoms at indices 9 and 7, and the inserted atom must be 6.52 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16\n_chemical_formula_sum \"Cr2 Fe2 P4 O16\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16U\n_chemical_formula_sum \"Cr2 Fe2 P4 O16 U1\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n U U1 1.0 0.6355 0.6207417679999999 0.27376173 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "806ec575-284d-478e-9bd6-76736c0a90de", "mp_id": "mp-557634", "action_prompt": "Insert a Ce atom in the line between atoms at indices 19 and 20, and the inserted atom must be 1.73 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V6P6O24\n_chemical_formula_sum \"Na2 V6 P6 O24\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V6P6O24Ce\n_chemical_formula_sum \"Na2 V6 P6 O24 Ce1\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n Ce Ce1 1.0 0.705544579 0.5051509780000001 0.728470377 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fa97c0b-cd42-4c7c-a9b1-fb54a0132dc5", "mp_id": "mp-568431", "action_prompt": "Insert a Ti atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.04 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd12Fe26Sb2\n_chemical_formula_sum \"Nd12 Fe26 Sb2\"\n_cell_length_a 13.03642993\n_cell_length_b 13.03642993\n_cell_length_c 13.03642993\n_cell_angle_alpha 143.95074712000002\n_cell_angle_beta 143.95074712000002\n_cell_angle_gamma 51.900948959999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.8959390000000002 0.895939 0.0 1.0000\n Nd Nd2 1.0 0.4774370000000001 0.9774370000000001 0.825094 1.0000\n Nd Nd3 1.0 0.34765699999999994 0.5225630000000001 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.8476570000000002 0.3476569999999999 0.825094 1.0000\n Nd Nd5 1.0 0.522563 0.02256299999999999 0.17490599999999998 1.0000\n Nd Nd6 1.0 0.6523430000000002 0.477437 0.4999999999999999 1.0000\n Nd Nd7 1.0 0.104061 0.104061 0.0 1.0000\n Nd Nd8 1.0 0.39593900000000015 0.39593900000000004 0.0 1.0000\n Nd Nd9 1.0 0.15234299999999998 0.6523430000000001 0.17490599999999998 1.0000\n Nd Nd10 1.0 0.604061 0.604061 0.0 1.0000\n Nd Nd11 1.0 0.02256299999999997 0.847657 0.4999999999999999 1.0000\n Nd Nd12 1.0 0.9774370000000002 0.15234299999999998 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.7095769999999999 0.433299 0.142876 1.0000\n Fe Fe2 1.0 0.520271 0.792775 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.20722499999999994 0.7072249999999999 0.7274959999999999 1.0000\n Fe Fe4 1.0 0.5667010000000001 0.709577 0.276278 1.0000\n Fe Fe5 1.0 0.7904230000000001 0.9332990000000001 0.723722 1.0000\n Fe Fe6 1.0 0.3800209999999999 0.8800210000000002 0.142905 1.0000\n Fe Fe7 1.0 0.262884 0.762884 0.142905 1.0000\n Fe Fe8 1.0 0.9797290000000001 0.479729 0.272504 1.0000\n Fe Fe9 1.0 0.933299 0.20957700000000004 0.142876 1.0000\n Fe Fe10 1.0 0.2371160000000001 0.380021 0.4999999999999999 1.0000\n Fe Fe11 1.0 0.7927750000000003 0.292775 0.272504 1.0000\n Fe Fe12 1.0 0.4797290000000001 0.207225 0.4999999999999999 1.0000\n Fe Fe13 1.0 0.7371160000000002 0.237116 0.857095 1.0000\n Fe Fe14 1.0 0.4332990000000001 0.290423 0.723722 1.0000\n Fe Fe15 1.0 0.2904230000000001 0.566701 0.857124 1.0000\n Fe Fe16 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe17 1.0 0.0202709999999999 0.520271 0.7274959999999999 1.0000\n Fe Fe18 1.0 0.209577 0.066701 0.276278 1.0000\n Fe Fe19 1.0 0.11997899999999999 0.262884 0.4999999999999999 1.0000\n Fe Fe20 1.0 0.8800210000000002 0.7371159999999999 0.4999999999999999 1.0000\n Fe Fe21 1.0 0.619979 0.11997899999999986 0.857095 1.0000\n Fe Fe22 1.0 0.06670099999999993 0.7904230000000001 0.857124 1.0000\n Fe Fe23 1.0 0.762884 0.619979 0.4999999999999999 1.0000\n Fe Fe24 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Fe Fe25 1.0 0.2927750000000001 0.020270999999999983 0.4999999999999999 1.0000\n Fe Fe26 1.0 0.7072250000000004 0.979729 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.7500000000000001 0.7500000000000001 0.0 1.0000\n Sb Sb2 1.0 0.25 0.25 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd12Fe26Sb2Ti\n_chemical_formula_sum \"Nd12 Fe26 Sb2 Ti1\"\n_cell_length_a 13.03642993\n_cell_length_b 13.03642993\n_cell_length_c 13.03642993\n_cell_angle_alpha 143.95074712000002\n_cell_angle_beta 143.95074712000002\n_cell_angle_gamma 51.900948959999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.8959390000000002 0.895939 0.0 1.0000\n Nd Nd2 1.0 0.4774370000000001 0.9774370000000001 0.825094 1.0000\n Nd Nd3 1.0 0.34765699999999994 0.5225630000000001 0.4999999999999999 1.0000\n Nd Nd4 1.0 0.8476570000000002 0.3476569999999999 0.825094 1.0000\n Nd Nd5 1.0 0.522563 0.02256299999999999 0.17490599999999998 1.0000\n Nd Nd6 1.0 0.6523430000000002 0.477437 0.4999999999999999 1.0000\n Nd Nd7 1.0 0.104061 0.104061 0.0 1.0000\n Nd Nd8 1.0 0.39593900000000015 0.39593900000000004 0.0 1.0000\n Nd Nd9 1.0 0.15234299999999998 0.6523430000000001 0.17490599999999998 1.0000\n Nd Nd10 1.0 0.604061 0.604061 0.0 1.0000\n Nd Nd11 1.0 0.02256299999999997 0.847657 0.4999999999999999 1.0000\n Nd Nd12 1.0 0.9774370000000002 0.15234299999999998 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.7095769999999999 0.433299 0.142876 1.0000\n Fe Fe2 1.0 0.520271 0.792775 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.20722499999999994 0.7072249999999999 0.7274959999999999 1.0000\n Fe Fe4 1.0 0.5667010000000001 0.709577 0.276278 1.0000\n Fe Fe5 1.0 0.7904230000000001 0.9332990000000001 0.723722 1.0000\n Fe Fe6 1.0 0.3800209999999999 0.8800210000000002 0.142905 1.0000\n Fe Fe7 1.0 0.262884 0.762884 0.142905 1.0000\n Fe Fe8 1.0 0.9797290000000001 0.479729 0.272504 1.0000\n Fe Fe9 1.0 0.933299 0.20957700000000004 0.142876 1.0000\n Fe Fe10 1.0 0.2371160000000001 0.380021 0.4999999999999999 1.0000\n Fe Fe11 1.0 0.7927750000000003 0.292775 0.272504 1.0000\n Fe Fe12 1.0 0.4797290000000001 0.207225 0.4999999999999999 1.0000\n Fe Fe13 1.0 0.7371160000000002 0.237116 0.857095 1.0000\n Fe Fe14 1.0 0.4332990000000001 0.290423 0.723722 1.0000\n Fe Fe15 1.0 0.2904230000000001 0.566701 0.857124 1.0000\n Fe Fe16 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe17 1.0 0.0202709999999999 0.520271 0.7274959999999999 1.0000\n Fe Fe18 1.0 0.209577 0.066701 0.276278 1.0000\n Fe Fe19 1.0 0.11997899999999999 0.262884 0.4999999999999999 1.0000\n Fe Fe20 1.0 0.8800210000000002 0.7371159999999999 0.4999999999999999 1.0000\n Fe Fe21 1.0 0.619979 0.11997899999999986 0.857095 1.0000\n Fe Fe22 1.0 0.06670099999999993 0.7904230000000001 0.857124 1.0000\n Fe Fe23 1.0 0.762884 0.619979 0.4999999999999999 1.0000\n Fe Fe24 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Fe Fe25 1.0 0.2927750000000001 0.020270999999999983 0.4999999999999999 1.0000\n Fe Fe26 1.0 0.7072250000000004 0.979729 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.7500000000000001 0.7500000000000001 0.0 1.0000\n Sb Sb2 1.0 0.25 0.25 0.0 1.0000\n Ti Ti1 1.0 0.2566306799999999 0.61358932 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "887f52d5-be81-4636-8c88-d78189a40106", "mp_id": "mp-1520816", "action_prompt": "Insert a Fe atom in the line between atoms at indices 25 and 10, and the inserted atom must be 5.27 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Eu4Zr8O24\n_chemical_formula_sum \"Ba4 Eu4 Zr8 O24\"\n_cell_length_a 8.44182873\n_cell_length_b 8.44182873\n_cell_length_c 8.44429465\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.75176231 0.75176231 0.75 1.0000\n Zr Zr2 1.0 0.24823768999999998 0.75176231 0.75 1.0000\n Zr Zr3 1.0 0.75176231 0.75176231 0.25 1.0000\n Zr Zr4 1.0 0.24823768999999998 0.75176231 0.25 1.0000\n Zr Zr5 1.0 0.75176231 0.24823768999999998 0.75 1.0000\n Zr Zr6 1.0 0.24823768999999998 0.24823768999999998 0.75 1.0000\n Zr Zr7 1.0 0.75176231 0.24823768999999998 0.25 1.0000\n Zr Zr8 1.0 0.24823768999999998 0.24823768999999998 0.25 1.0000\n O O1 1.0 0.0 0.75387411 0.74742465 1.0000\n O O2 1.0 0.4999999999999999 0.75395259 0.7527983400000002 1.0000\n O O3 1.0 0.0 0.75387411 0.25257535 1.0000\n O O4 1.0 0.4999999999999999 0.75395259 0.24720166 1.0000\n O O5 1.0 0.0 0.24612589 0.74742465 1.0000\n O O6 1.0 0.4999999999999999 0.24604741000000002 0.7527983400000002 1.0000\n O O7 1.0 0.0 0.24612589 0.25257535 1.0000\n O O8 1.0 0.4999999999999999 0.24604741000000002 0.24720166 1.0000\n O O9 1.0 0.75387411 0.0 0.75257535 1.0000\n O O10 1.0 0.24612589 0.0 0.75257535 1.0000\n O O11 1.0 0.75387411 0.0 0.24742465000000002 1.0000\n O O12 1.0 0.24612589 0.0 0.24742465000000002 1.0000\n O O13 1.0 0.75395259 0.4999999999999999 0.74720166 1.0000\n O O14 1.0 0.24604741000000002 0.4999999999999999 0.74720166 1.0000\n O O15 1.0 0.75395259 0.4999999999999999 0.25279834 1.0000\n O O16 1.0 0.24604741000000002 0.4999999999999999 0.25279834 1.0000\n O O17 1.0 0.75122652 0.75658696 0.0 1.0000\n O O18 1.0 0.24877348 0.75658696 0.0 1.0000\n O O19 1.0 0.75658696 0.75122652 0.4999999999999999 1.0000\n O O20 1.0 0.24341304000000002 0.75122652 0.4999999999999999 1.0000\n O O21 1.0 0.75122652 0.24341304000000002 0.0 1.0000\n O O22 1.0 0.24877348 0.24341304000000002 0.0 1.0000\n O O23 1.0 0.75658696 0.24877348 0.4999999999999999 1.0000\n O O24 1.0 0.24341304000000002 0.24877348 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Eu4Zr8O24Fe\n_chemical_formula_sum \"Ba4 Eu4 Zr8 O24 Fe1\"\n_cell_length_a 8.44182873\n_cell_length_b 8.44182873\n_cell_length_c 8.44429465\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Eu Eu4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.75176231 0.75176231 0.75 1.0000\n Zr Zr2 1.0 0.24823768999999998 0.75176231 0.75 1.0000\n Zr Zr3 1.0 0.75176231 0.75176231 0.25 1.0000\n Zr Zr4 1.0 0.24823768999999998 0.75176231 0.25 1.0000\n Zr Zr5 1.0 0.75176231 0.24823768999999998 0.75 1.0000\n Zr Zr6 1.0 0.24823768999999998 0.24823768999999998 0.75 1.0000\n Zr Zr7 1.0 0.75176231 0.24823768999999998 0.25 1.0000\n Zr Zr8 1.0 0.24823768999999998 0.24823768999999998 0.25 1.0000\n O O1 1.0 0.0 0.75387411 0.74742465 1.0000\n O O2 1.0 0.4999999999999999 0.75395259 0.7527983400000002 1.0000\n O O3 1.0 0.0 0.75387411 0.25257535 1.0000\n O O4 1.0 0.4999999999999999 0.75395259 0.24720166 1.0000\n O O5 1.0 0.0 0.24612589 0.74742465 1.0000\n O O6 1.0 0.4999999999999999 0.24604741000000002 0.7527983400000002 1.0000\n O O7 1.0 0.0 0.24612589 0.25257535 1.0000\n O O8 1.0 0.4999999999999999 0.24604741000000002 0.24720166 1.0000\n O O9 1.0 0.75387411 0.0 0.75257535 1.0000\n O O10 1.0 0.24612589 0.0 0.75257535 1.0000\n O O11 1.0 0.75387411 0.0 0.24742465000000002 1.0000\n O O12 1.0 0.24612589 0.0 0.24742465000000002 1.0000\n O O13 1.0 0.75395259 0.4999999999999999 0.74720166 1.0000\n O O14 1.0 0.24604741000000002 0.4999999999999999 0.74720166 1.0000\n O O15 1.0 0.75395259 0.4999999999999999 0.25279834 1.0000\n O O16 1.0 0.24604741000000002 0.4999999999999999 0.25279834 1.0000\n O O17 1.0 0.75122652 0.75658696 0.0 1.0000\n O O18 1.0 0.24877348 0.75658696 0.0 1.0000\n O O19 1.0 0.75658696 0.75122652 0.4999999999999999 1.0000\n O O20 1.0 0.24341304000000002 0.75122652 0.4999999999999999 1.0000\n O O21 1.0 0.75122652 0.24341304000000002 0.0 1.0000\n O O22 1.0 0.24877348 0.24341304000000002 0.0 1.0000\n O O23 1.0 0.75658696 0.24877348 0.4999999999999999 1.0000\n O O24 1.0 0.24341304000000002 0.24877348 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.55051901484 0.45256091062 0.45002498929999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec97678f-273c-4bea-bbdb-5a8cfb715c53", "mp_id": "mp-557123", "action_prompt": "Insert a Nb atom in the line between atoms at indices 6 and 52, and the inserted atom must be 1.14 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32\n_chemical_formula_sum \"Na8 Cu4 Si12 O32\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32Nb\n_chemical_formula_sum \"Na8 Cu4 Si12 O32 Nb1\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n Nb Nb1 1.0 0.47455500000000006 0.76472616 0.61363978 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d3fd926-3e78-4da1-9d71-f349f6b8364f", "mp_id": "mp-1178407", "action_prompt": "Insert a Zn atom in the line between atoms at indices 29 and 3, and the inserted atom must be 1.90 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr8P4O20\n_chemical_formula_sum \"Cr8 P4 O20\"\n_cell_length_a 6.45024542\n_cell_length_b 7.31297143\n_cell_length_c 7.40818743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr3 1.0 0.25 0.71960512 0.15938986 1.0000\n Cr Cr4 1.0 0.7499999999999999 0.21960512 0.34061014 1.0000\n Cr Cr5 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Cr Cr6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Cr Cr7 1.0 0.25 0.7803948799999997 0.6593898599999999 1.0000\n Cr Cr8 1.0 0.7499999999999999 0.28039488 0.84061014 1.0000\n P P1 1.0 0.7499999999999999 0.62406649 0.10887853999999995 1.0000\n P P2 1.0 0.25 0.12406649 0.39112146 1.0000\n P P3 1.0 0.7499999999999999 0.8759335099999996 0.6088785399999996 1.0000\n P P4 1.0 0.25 0.37593351 0.89112146 1.0000\n O O1 1.0 0.25 0.47220237 0.07160451999999999 1.0000\n O O2 1.0 0.7499999999999999 0.13976882 0.08691129 1.0000\n O O3 1.0 0.94107837 0.7506511 0.12777836 1.0000\n O O4 1.0 0.55892163 0.7506511 0.12777836 1.0000\n O O5 1.0 0.25 0.98881518 0.2333519199999999 1.0000\n O O6 1.0 0.7499999999999999 0.48881517999999996 0.26664808 1.0000\n O O7 1.0 0.05892163 0.2506511 0.37222163999999985 1.0000\n O O8 1.0 0.44107837 0.2506511 0.37222163999999985 1.0000\n O O9 1.0 0.25 0.63976882 0.41308870999999997 1.0000\n O O10 1.0 0.7499999999999999 0.97220237 0.42839548 1.0000\n O O11 1.0 0.25 0.027797629999999993 0.57160452 1.0000\n O O12 1.0 0.7499999999999999 0.36023118 0.58691129 1.0000\n O O13 1.0 0.55892163 0.7493488999999997 0.62777836 1.0000\n O O14 1.0 0.94107837 0.7493488999999997 0.62777836 1.0000\n O O15 1.0 0.25 0.51118482 0.73335192 1.0000\n O O16 1.0 0.7499999999999999 0.01118482 0.76664808 1.0000\n O O17 1.0 0.05892163 0.2493489 0.8722216399999997 1.0000\n O O18 1.0 0.44107837 0.2493489 0.8722216399999997 1.0000\n O O19 1.0 0.25 0.8602311799999998 0.9130887099999997 1.0000\n O O20 1.0 0.7499999999999999 0.52779763 0.9283954799999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr8P4O20Zn\n_chemical_formula_sum \"Cr8 P4 O20 Zn1\"\n_cell_length_a 6.45024542\n_cell_length_b 7.31297143\n_cell_length_c 7.40818743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr3 1.0 0.25 0.71960512 0.15938986 1.0000\n Cr Cr4 1.0 0.7499999999999999 0.21960512 0.34061014 1.0000\n Cr Cr5 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Cr Cr6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Cr Cr7 1.0 0.25 0.7803948799999997 0.6593898599999999 1.0000\n Cr Cr8 1.0 0.7499999999999999 0.28039488 0.84061014 1.0000\n P P1 1.0 0.7499999999999999 0.62406649 0.10887853999999995 1.0000\n P P2 1.0 0.25 0.12406649 0.39112146 1.0000\n P P3 1.0 0.7499999999999999 0.8759335099999996 0.6088785399999996 1.0000\n P P4 1.0 0.25 0.37593351 0.89112146 1.0000\n O O1 1.0 0.25 0.47220237 0.07160451999999999 1.0000\n O O2 1.0 0.7499999999999999 0.13976882 0.08691129 1.0000\n O O3 1.0 0.94107837 0.7506511 0.12777836 1.0000\n O O4 1.0 0.55892163 0.7506511 0.12777836 1.0000\n O O5 1.0 0.25 0.98881518 0.2333519199999999 1.0000\n O O6 1.0 0.7499999999999999 0.48881517999999996 0.26664808 1.0000\n O O7 1.0 0.05892163 0.2506511 0.37222163999999985 1.0000\n O O8 1.0 0.44107837 0.2506511 0.37222163999999985 1.0000\n O O9 1.0 0.25 0.63976882 0.41308870999999997 1.0000\n O O10 1.0 0.7499999999999999 0.97220237 0.42839548 1.0000\n O O11 1.0 0.25 0.027797629999999993 0.57160452 1.0000\n O O12 1.0 0.7499999999999999 0.36023118 0.58691129 1.0000\n O O13 1.0 0.55892163 0.7493488999999997 0.62777836 1.0000\n O O14 1.0 0.94107837 0.7493488999999997 0.62777836 1.0000\n O O15 1.0 0.25 0.51118482 0.73335192 1.0000\n O O16 1.0 0.7499999999999999 0.01118482 0.76664808 1.0000\n O O17 1.0 0.05892163 0.2493489 0.8722216399999997 1.0000\n O O18 1.0 0.44107837 0.2493489 0.8722216399999997 1.0000\n O O19 1.0 0.25 0.8602311799999998 0.9130887099999997 1.0000\n O O20 1.0 0.7499999999999999 0.52779763 0.9283954799999998 1.0000\n Zn Zn1 1.0 0.57360574927 0.23658881837999998 0.6441603064999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0c5cfc1-407f-4e34-a189-37851fd128a7", "mp_id": "mp-614981", "action_prompt": "Insert a Zr atom in the line between atoms at indices 2 and 9, and the inserted atom must be 0.64 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2NdCu3O6\n_chemical_formula_sum \"Ba2 Nd1 Cu3 O6\"\n_cell_length_a 3.925227\n_cell_length_b 3.925227\n_cell_length_c 12.14195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.805909 1.0000\n Ba Ba2 1.0 0.5 0.5 0.19409100000000004 1.0000\n Nd Nd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.358872 1.0000\n Cu Cu2 1.0 0.0 0.0 0.641128 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.8520329999999999 1.0000\n O O2 1.0 0.0 0.0 0.147967 1.0000\n O O3 1.0 0.5 0.0 0.627668 1.0000\n O O4 1.0 0.0 0.5 0.627668 1.0000\n O O5 1.0 0.5 0.0 0.37233200000000005 1.0000\n O O6 1.0 0.0 0.5 0.37233200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2NdCu3O6Zr\n_chemical_formula_sum \"Ba2 Nd1 Cu3 O6 Zr1\"\n_cell_length_a 3.925227\n_cell_length_b 3.925227\n_cell_length_c 12.14195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.805909 1.0000\n Ba Ba2 1.0 0.5 0.5 0.19409100000000004 1.0000\n Nd Nd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.358872 1.0000\n Cu Cu2 1.0 0.0 0.0 0.641128 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.8520329999999999 1.0000\n O O2 1.0 0.0 0.0 0.147967 1.0000\n O O3 1.0 0.5 0.0 0.627668 1.0000\n O O4 1.0 0.0 0.5 0.627668 1.0000\n O O5 1.0 0.5 0.0 0.37233200000000005 1.0000\n O O6 1.0 0.0 0.5 0.37233200000000005 1.0000\n Zr Zr1 1.0 0.37249999999999994 0.5 0.5325553399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02349059-7330-45cb-825f-9d75b4177457", "mp_id": "mp-19357", "action_prompt": "Insert a Cr atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.75 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Cr2O6\n_chemical_formula_sum \"La2 Cr2 O6\"\n_cell_length_a 5.45720057\n_cell_length_b 5.45720004\n_cell_length_c 5.45749681\n_cell_angle_alpha 61.134429309999994\n_cell_angle_beta 61.134430159999994\n_cell_angle_gamma 61.13540772999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75001961 0.7499804199999999 0.75000001 1.0000\n La La2 1.0 0.24998038999999997 0.2500195800000001 0.24999998999999995 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.18379097999999985 0.7498954000000001 0.31619697 1.0000\n O O2 1.0 0.7501057 0.31620817999999995 0.18380275 1.0000\n O O3 1.0 0.31631018000000005 0.18368901000000007 0.75 1.0000\n O O4 1.0 0.8162090200000001 0.2501046 0.68380303 1.0000\n O O5 1.0 0.68368982 0.81631099 0.25 1.0000\n O O6 1.0 0.24989429999999996 0.68379182 0.81619725 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Cr2O6Cr\n_chemical_formula_sum \"La2 Cr3 O6\"\n_cell_length_a 5.45720057\n_cell_length_b 5.45720004\n_cell_length_c 5.45749681\n_cell_angle_alpha 61.134429309999994\n_cell_angle_beta 61.134430159999994\n_cell_angle_gamma 61.13540772999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75001961 0.7499804199999999 0.75000001 1.0000\n La La2 1.0 0.24998038999999997 0.2500195800000001 0.24999998999999995 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.18379097999999985 0.7498954000000001 0.31619697 1.0000\n O O2 1.0 0.7501057 0.31620817999999995 0.18380275 1.0000\n O O3 1.0 0.31631018000000005 0.18368901000000007 0.75 1.0000\n O O4 1.0 0.8162090200000001 0.2501046 0.68380303 1.0000\n O O5 1.0 0.68368982 0.81631099 0.25 1.0000\n O O6 1.0 0.24989429999999996 0.68379182 0.81619725 1.0000\n Cr Cr3 1.0 0.5692510621400001 0.61924924323 0.40574999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19e09a5a-7329-40e8-ae18-2012c75b6bf0", "mp_id": "mp-1208360", "action_prompt": "Insert a I atom in the line between atoms at indices 20 and 10, and the inserted atom must be 3.62 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb2Tl2W4O16\n_chemical_formula_sum \"Tb2 Tl2 W4 O16\"\n_cell_length_a 7.65111493\n_cell_length_b 7.651114930000001\n_cell_length_c 7.497773409999999\n_cell_angle_alpha 62.4349798\n_cell_angle_beta 62.4349798\n_cell_angle_gamma 88.55985652000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7758459999999999 0.224154 0.75 1.0000\n Tb Tb2 1.0 0.224154 0.7758460000000003 0.25 1.0000\n Tl Tl1 1.0 0.20570199999999997 0.794298 0.75 1.0000\n Tl Tl2 1.0 0.794298 0.205702 0.25 1.0000\n W W1 1.0 0.7003509999999998 0.6899270000000003 0.7813960000000001 1.0000\n W W2 1.0 0.299649 0.31007300000000015 0.218604 1.0000\n W W3 1.0 0.31007299999999993 0.299649 0.718604 1.0000\n W W4 1.0 0.689927 0.7003510000000001 0.281396 1.0000\n O O1 1.0 0.62029 0.753867 0.5592000000000001 1.0000\n O O2 1.0 0.37970999999999994 0.24613300000000002 0.4408 1.0000\n O O3 1.0 0.24613299999999988 0.3797100000000002 0.9408000000000001 1.0000\n O O4 1.0 0.753867 0.62029 0.0592 1.0000\n O O5 1.0 0.37635999999999986 0.06315800000000009 0.875125 1.0000\n O O6 1.0 0.62364 0.936842 0.12487500000000003 1.0000\n O O7 1.0 0.936842 0.62364 0.624875 1.0000\n O O8 1.0 0.063158 0.37636 0.375125 1.0000\n O O9 1.0 0.5893149999999999 0.3700980000000001 0.9675190000000002 1.0000\n O O10 1.0 0.410685 0.629902 0.032481 1.0000\n O O11 1.0 0.629902 0.410685 0.532481 1.0000\n O O12 1.0 0.370098 0.5893149999999999 0.46751900000000013 1.0000\n O O13 1.0 0.7836430000000001 0.954635 0.689785 1.0000\n O O14 1.0 0.21635700000000002 0.045365000000000016 0.310215 1.0000\n O O15 1.0 0.04536499999999996 0.21635699999999988 0.8102150000000001 1.0000\n O O16 1.0 0.954635 0.7836430000000003 0.18978500000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb2Tl2W4O16I\n_chemical_formula_sum \"Tb2 Tl2 W4 O16 I1\"\n_cell_length_a 7.65111493\n_cell_length_b 7.651114930000001\n_cell_length_c 7.497773409999999\n_cell_angle_alpha 62.4349798\n_cell_angle_beta 62.4349798\n_cell_angle_gamma 88.55985652000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7758459999999999 0.224154 0.75 1.0000\n Tb Tb2 1.0 0.224154 0.7758460000000003 0.25 1.0000\n Tl Tl1 1.0 0.20570199999999997 0.794298 0.75 1.0000\n Tl Tl2 1.0 0.794298 0.205702 0.25 1.0000\n W W1 1.0 0.7003509999999998 0.6899270000000003 0.7813960000000001 1.0000\n W W2 1.0 0.299649 0.31007300000000015 0.218604 1.0000\n W W3 1.0 0.31007299999999993 0.299649 0.718604 1.0000\n W W4 1.0 0.689927 0.7003510000000001 0.281396 1.0000\n O O1 1.0 0.62029 0.753867 0.5592000000000001 1.0000\n O O2 1.0 0.37970999999999994 0.24613300000000002 0.4408 1.0000\n O O3 1.0 0.24613299999999988 0.3797100000000002 0.9408000000000001 1.0000\n O O4 1.0 0.753867 0.62029 0.0592 1.0000\n O O5 1.0 0.37635999999999986 0.06315800000000009 0.875125 1.0000\n O O6 1.0 0.62364 0.936842 0.12487500000000003 1.0000\n O O7 1.0 0.936842 0.62364 0.624875 1.0000\n O O8 1.0 0.063158 0.37636 0.375125 1.0000\n O O9 1.0 0.5893149999999999 0.3700980000000001 0.9675190000000002 1.0000\n O O10 1.0 0.410685 0.629902 0.032481 1.0000\n O O11 1.0 0.629902 0.410685 0.532481 1.0000\n O O12 1.0 0.370098 0.5893149999999999 0.46751900000000013 1.0000\n O O13 1.0 0.7836430000000001 0.954635 0.689785 1.0000\n O O14 1.0 0.21635700000000002 0.045365000000000016 0.310215 1.0000\n O O15 1.0 0.04536499999999996 0.21635699999999988 0.8102150000000001 1.0000\n O O16 1.0 0.954635 0.7836430000000003 0.18978500000000004 1.0000\n I I1 1.0 0.40093587999999997 0.5452884000000002 0.8685076800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04b9e983-b096-42c4-b24a-468e49d1967d", "mp_id": "mp-1120783", "action_prompt": "Insert a Ra atom in the line between atoms at indices 19 and 9, and the inserted atom must be 5.04 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al30C30\n_chemical_formula_sum \"Al30 C30\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al30C30Ra\n_chemical_formula_sum \"Al30 C30 Ra1\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n Ra Ra1 1.0 0.379036956 0.539464333 0.40753655899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c054a0a7-5564-4509-85a1-ea5c07da8da9", "mp_id": "mp-1237028", "action_prompt": "Insert a Nb atom in the line between atoms at indices 13 and 3, and the inserted atom must be 4.80 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ga4P8H8\n_chemical_formula_sum \"K4 Ga4 P8 H8\"\n_cell_length_a 5.324932\n_cell_length_b 7.97831\n_cell_length_c 11.901743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.734365 0.19360599999999997 1.0000\n K K2 1.0 0.75 0.265635 0.806394 1.0000\n K K3 1.0 0.75 0.23436500000000007 0.306394 1.0000\n K K4 1.0 0.25 0.765635 0.6936059999999997 1.0000\n Ga Ga1 1.0 0.25 0.19005 0.006699 1.0000\n Ga Ga2 1.0 0.75 0.80995 0.9933009999999998 1.0000\n Ga Ga3 1.0 0.75 0.69005 0.49330099999999993 1.0000\n Ga Ga4 1.0 0.25 0.30995 0.506699 1.0000\n P P1 1.0 0.9643510000000001 0.408138 0.06812 1.0000\n P P2 1.0 0.035649 0.591862 0.9318799999999999 1.0000\n P P3 1.0 0.035649 0.908138 0.4318799999999999 1.0000\n P P4 1.0 0.464351 0.591862 0.9318799999999999 1.0000\n P P5 1.0 0.9643510000000001 0.091862 0.5681199999999998 1.0000\n P P6 1.0 0.535649 0.408138 0.06812 1.0000\n P P7 1.0 0.535649 0.091862 0.5681199999999998 1.0000\n P P8 1.0 0.464351 0.908138 0.4318799999999999 1.0000\n H H1 1.0 0.25 0.3625050000000002 0.377314 1.0000\n H H2 1.0 0.75 0.6374950000000004 0.6226859999999999 1.0000\n H H3 1.0 0.75 0.8625050000000003 0.122686 1.0000\n H H4 1.0 0.25 0.137495 0.8773139999999999 1.0000\n H H5 1.0 0.25 0.047737 0.09903699999999997 1.0000\n H H6 1.0 0.75 0.952263 0.900963 1.0000\n H H7 1.0 0.75 0.547737 0.4009629999999999 1.0000\n H H8 1.0 0.25 0.4522630000000002 0.599037 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ga4P8H8Nb\n_chemical_formula_sum \"K4 Ga4 P8 H8 Nb1\"\n_cell_length_a 5.324932\n_cell_length_b 7.97831\n_cell_length_c 11.901743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.734365 0.19360599999999997 1.0000\n K K2 1.0 0.75 0.265635 0.806394 1.0000\n K K3 1.0 0.75 0.23436500000000007 0.306394 1.0000\n K K4 1.0 0.25 0.765635 0.6936059999999997 1.0000\n Ga Ga1 1.0 0.25 0.19005 0.006699 1.0000\n Ga Ga2 1.0 0.75 0.80995 0.9933009999999998 1.0000\n Ga Ga3 1.0 0.75 0.69005 0.49330099999999993 1.0000\n Ga Ga4 1.0 0.25 0.30995 0.506699 1.0000\n P P1 1.0 0.9643510000000001 0.408138 0.06812 1.0000\n P P2 1.0 0.035649 0.591862 0.9318799999999999 1.0000\n P P3 1.0 0.035649 0.908138 0.4318799999999999 1.0000\n P P4 1.0 0.464351 0.591862 0.9318799999999999 1.0000\n P P5 1.0 0.9643510000000001 0.091862 0.5681199999999998 1.0000\n P P6 1.0 0.535649 0.408138 0.06812 1.0000\n P P7 1.0 0.535649 0.091862 0.5681199999999998 1.0000\n P P8 1.0 0.464351 0.908138 0.4318799999999999 1.0000\n H H1 1.0 0.25 0.3625050000000002 0.377314 1.0000\n H H2 1.0 0.75 0.6374950000000004 0.6226859999999999 1.0000\n H H3 1.0 0.75 0.8625050000000003 0.122686 1.0000\n H H4 1.0 0.25 0.137495 0.8773139999999999 1.0000\n H H5 1.0 0.25 0.047737 0.09903699999999997 1.0000\n H H6 1.0 0.75 0.952263 0.900963 1.0000\n H H7 1.0 0.75 0.547737 0.4009629999999999 1.0000\n H H8 1.0 0.25 0.4522630000000002 0.599037 1.0000\n Nb Nb1 1.0 0.36654479200000006 0.619776224 0.4384077119999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5935b8b4-ec6f-4f51-add9-04d3fc29aad7", "mp_id": "mp-759335", "action_prompt": "Insert a Pu atom in the line between atoms at indices 4 and 60, and the inserted atom must be 2.79 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10V6P16O58\n_chemical_formula_sum \"Li10 V6 P16 O58\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10V6P16O58Pu\n_chemical_formula_sum \"Li10 V6 P16 O58 Pu1\"\n_cell_length_a 9.790742\n_cell_length_b 9.80038608\n_cell_length_c 14.10371707\n_cell_angle_alpha 89.55844878\n_cell_angle_beta 89.37286967\n_cell_angle_gamma 60.21795085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.090641 0.679273 0.56345 1.0000\n Li Li2 1.0 0.31896600000000014 0.32685 0.888758 1.0000\n Li Li3 1.0 0.232946 0.678276 0.05892700000000002 1.0000\n Li Li4 1.0 0.678885 0.089625 0.060773 1.0000\n Li Li5 1.0 0.3137849999999999 0.776892 0.4431510000000001 1.0000\n Li Li6 1.0 0.682022 0.22890000000000005 0.563342 1.0000\n Li Li7 1.0 0.3305150000000002 0.904647 0.9371740000000003 1.0000\n Li Li8 1.0 0.914876 0.310232 0.439913 1.0000\n Li Li9 1.0 0.772117 0.908198 0.44312900000000005 1.0000\n Li Li10 1.0 0.9640530000000002 0.063381 0.9945780000000003 1.0000\n V V1 1.0 0.433813 0.5656530000000001 0.249825 1.0000\n V V2 1.0 0.5728279999999999 0.436047 0.753135 1.0000\n V V3 1.0 0.431616 0.0024379999999999996 0.7447810000000002 1.0000\n V V4 1.0 0.565624 0.9992070000000001 0.250298 1.0000\n V V5 1.0 0.0037240000000000094 0.431581 0.241383 1.0000\n V V6 1.0 0.9962130000000002 0.565076 0.756798 1.0000\n P P1 1.0 0.08504500000000009 0.217446 0.840279 1.0000\n P P2 1.0 0.225555 0.086912 0.335716 1.0000\n P P3 1.0 0.08596100000000004 0.677976 0.3449060000000001 1.0000\n P P4 1.0 0.336256 0.335802 0.126148 1.0000\n P P5 1.0 0.337015 0.338477 0.631216 1.0000\n P P6 1.0 0.22696900000000003 0.681477 0.841281 1.0000\n P P7 1.0 0.3177790000000001 0.7697640000000001 0.6585920000000002 1.0000\n P P8 1.0 0.681776 0.092108 0.842834 1.0000\n P P9 1.0 0.316645 0.912524 0.15371100000000001 1.0000\n P P10 1.0 0.6767240000000002 0.233388 0.3443880000000001 1.0000\n P P11 1.0 0.777047 0.30781 0.161349 1.0000\n P P12 1.0 0.671508 0.661975 0.367203 1.0000\n P P13 1.0 0.6606800000000003 0.673381 0.871955 1.0000\n P P14 1.0 0.9164110000000005 0.317196 0.656341 1.0000\n P P15 1.0 0.771132 0.9101490000000001 0.6609120000000003 1.0000\n P P16 1.0 0.917629 0.777325 0.160936 1.0000\n O O1 1.0 0.9871170000000001 0.24359600000000003 0.563798 1.0000\n O O2 1.0 0.082033 0.256787 0.336197 1.0000\n O O3 1.0 0.2361360000000001 0.9778279999999999 0.06150900000000002 1.0000\n O O4 1.0 0.254896 0.077127 0.838774 1.0000\n O O5 1.0 0.09894899999999998 0.369798 0.832387 1.0000\n O O6 1.0 0.1887490000000001 0.33003 0.171886 1.0000\n O O7 1.0 0.09589000000000003 0.519782 0.320629 1.0000\n O O8 1.0 0.009972999999999982 0.787007 0.079408 1.0000\n O O9 1.0 0.08742099999999994 0.652714 0.843265 1.0000\n O O10 1.0 0.34204300000000004 0.187328 0.676786 1.0000\n O O11 1.0 0.3797050000000001 0.095108 0.319428 1.0000\n O O12 1.0 0.187345 0.483527 0.674131 1.0000\n O O13 1.0 0.326415 0.340414 0.019947 1.0000\n O O14 1.0 0.343032 0.336918 0.52582 1.0000\n O O15 1.0 0.323088 0.490882 0.163696 1.0000\n O O16 1.0 0.5194610000000001 0.103094 0.834218 1.0000\n O O17 1.0 0.4883990000000001 0.189356 0.16230100000000003 1.0000\n O O18 1.0 0.2506360000000001 0.662728 0.342811 1.0000\n O O19 1.0 0.20645699999999997 0.787523 0.748998 1.0000\n O O20 1.0 0.24387600000000004 0.7522580000000002 0.569943 1.0000\n O O21 1.0 0.23640299999999997 0.765131 0.927982 1.0000\n O O22 1.0 0.3793100000000001 0.5178580000000002 0.8280270000000001 1.0000\n O O23 1.0 0.488456 0.33568300000000006 0.672435 1.0000\n O O24 1.0 0.3400560000000001 0.743195 0.167219 1.0000\n O O25 1.0 0.516422 0.37947 0.32072700000000015 1.0000\n O O26 1.0 0.662254 0.083497 0.3426940000000001 1.0000\n O O27 1.0 0.20082700000000012 0.012565 0.23976800000000006 1.0000\n O O28 1.0 0.23162700000000003 0.993211 0.419915 1.0000\n O O29 1.0 0.758851 0.0013540000000000002 0.571497 1.0000\n O O30 1.0 0.342003 0.910832 0.65919 1.0000\n O O31 1.0 0.4757500000000001 0.617599 0.6795050000000002 1.0000\n O O32 1.0 0.6553130000000003 0.262617 0.832693 1.0000\n O O33 1.0 0.5186250000000001 0.666961 0.32940100000000017 1.0000\n O O34 1.0 0.6204780000000001 0.460897 0.16718900000000003 1.0000\n O O35 1.0 0.7968120000000001 0.198884 0.08211800000000001 1.0000\n O O36 1.0 0.745336 0.252096 0.4349160000000002 1.0000\n O O37 1.0 0.796718 0.212438 0.259731 1.0000\n O O38 1.0 0.7456130000000001 0.339715 0.66532 1.0000\n O O39 1.0 0.51287 0.821322 0.830412 1.0000\n O O40 1.0 0.4727270000000001 0.908838 0.16924000000000008 1.0000\n O O41 1.0 0.6615380000000002 0.524319 0.8244640000000002 1.0000\n O O42 1.0 0.650025 0.6678530000000001 0.976752 1.0000\n O O43 1.0 0.6813260000000002 0.650316 0.472681 1.0000\n O O44 1.0 0.818628 0.514961 0.319642 1.0000\n O O45 1.0 0.6250640000000004 0.893644 0.676742 1.0000\n O O46 1.0 0.673603 0.813513 0.3304 1.0000\n O O47 1.0 0.917578 0.340863 0.163946 1.0000\n O O48 1.0 0.010320000000000001 0.201348 0.7419760000000001 1.0000\n O O49 1.0 0.9924970000000001 0.209213 0.9217650000000003 1.0000\n O O50 1.0 0.9085200000000001 0.475121 0.675821 1.0000\n O O51 1.0 0.8110909999999999 0.668882 0.8298410000000003 1.0000\n O O52 1.0 0.917487 0.618328 0.16988 1.0000\n O O53 1.0 0.7455760000000001 0.916038 0.161652 1.0000\n O O54 1.0 0.7694730000000001 0.021237 0.93258 1.0000\n O O55 1.0 0.7872890000000001 0.0029110000000000013 0.751484 1.0000\n O O56 1.0 0.921951 0.748597 0.663185 1.0000\n O O57 1.0 0.998519 0.748246 0.436063 1.0000\n O O58 1.0 0.988299 0.797009 0.259869 1.0000\n Pu Pu1 1.0 0.49492686199999997 0.4612480340000001 0.49538782200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b91f6034-b77f-4dbf-b0b5-0ca874cade32", "mp_id": "mp-1210947", "action_prompt": "Insert a He atom in the line between atoms at indices 2 and 3, and the inserted atom must be 1.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16\n_chemical_formula_sum \"Lu2 Ag2 W4 O16\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ag2W4O16He\n_chemical_formula_sum \"Lu2 Ag2 W4 O16 He1\"\n_cell_length_a 7.30273406\n_cell_length_b 7.302734059999999\n_cell_length_c 7.27179264\n_cell_angle_alpha 66.0465554\n_cell_angle_beta 66.0465554\n_cell_angle_gamma 94.31513562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6986040000000004 0.3013960000000001 0.0 1.0000\n Lu Lu2 1.0 0.3013960000000001 0.698604 0.0 1.0000\n Ag Ag1 1.0 0.6825099999999998 0.6825100000000001 0.4800640000000001 1.0000\n Ag Ag2 1.0 0.31749000000000005 0.31749 0.519936 1.0000\n W W1 1.0 0.211493 0.21149300000000004 0.032865 1.0000\n W W2 1.0 0.7885070000000005 0.788507 0.967135 1.0000\n W W3 1.0 0.8339810000000003 0.16601900000000006 0.49999999999999994 1.0000\n W W4 1.0 0.16601900000000008 0.833981 0.49999999999999994 1.0000\n O O1 1.0 0.35794800000000004 0.103537 0.24389800000000003 1.0000\n O O2 1.0 0.6420519999999998 0.896463 0.7561020000000002 1.0000\n O O3 1.0 0.896463 0.642052 0.7561020000000002 1.0000\n O O4 1.0 0.10353699999999999 0.357948 0.24389800000000003 1.0000\n O O5 1.0 0.6863640000000003 0.222385 0.344445 1.0000\n O O6 1.0 0.31363599999999986 0.777615 0.655555 1.0000\n O O7 1.0 0.7776150000000002 0.313636 0.655555 1.0000\n O O8 1.0 0.22238500000000003 0.6863639999999999 0.344445 1.0000\n O O9 1.0 0.699743 0.964384 0.081841 1.0000\n O O10 1.0 0.300257 0.035615999999999995 0.918159 1.0000\n O O11 1.0 0.03561599999999999 0.30025700000000005 0.918159 1.0000\n O O12 1.0 0.964384 0.699743 0.081841 1.0000\n O O13 1.0 0.977529 0.977529 0.342354 1.0000\n O O14 1.0 0.022471000000000015 0.02247100000000002 0.657646 1.0000\n O O15 1.0 0.5534070000000003 0.553407 0.134696 1.0000\n O O16 1.0 0.4465930000000001 0.4465930000000001 0.8653040000000001 1.0000\n He He1 1.0 0.4989049400000001 0.4989049400000001 0.500119616 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5cf26b6f-6184-4f45-a95a-a9c7d1fd4ff3", "mp_id": "mp-1188318", "action_prompt": "Insert a Yb atom in the line between atoms at indices 7 and 9, and the inserted atom must be 4.17 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si2H16\n_chemical_formula_sum \"Si2 H16\"\n_cell_length_a 5.53813922\n_cell_length_b 5.55217752\n_cell_length_c 7.5952981\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.49999999999999994 0.2476276 0.858533 1.0000\n Si Si2 1.0 0.0 0.7523724000000002 0.35853300000000016 1.0000\n H H1 1.0 0.49999999999999994 0.46506189000000003 0.9715327900000004 1.0000\n H H2 1.0 0.0 0.53493811 0.47153279000000003 1.0000\n H H3 1.0 0.49999999999999994 0.0288536 0.97013512 1.0000\n H H4 1.0 0.0 0.9711464 0.4701351200000002 1.0000\n H H5 1.0 0.7182109200000001 0.24770207 0.7458228600000003 1.0000\n H H6 1.0 0.28178908 0.24770207 0.7458228600000003 1.0000\n H H7 1.0 0.78178908 0.75229793 0.24582286000000006 1.0000\n H H8 1.0 0.21821092 0.75229793 0.24582286000000006 1.0000\n H H9 1.0 0.49999999999999994 0.28684856 0.3124328 1.0000\n H H10 1.0 0.0 0.71315144 0.8124328000000003 1.0000\n H H11 1.0 0.49999999999999994 0.22962045 0.4008912600000002 1.0000\n H H12 1.0 0.0 0.7703795500000002 0.9008912600000002 1.0000\n H H13 1.0 0.49999999999999994 0.7587354000000001 0.65183227 1.0000\n H H14 1.0 0.0 0.2412646 0.15183227000000007 1.0000\n H H15 1.0 0.49999999999999994 0.7067851000000002 0.56159803 1.0000\n H H16 1.0 0.0 0.2932149 0.06159803000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si2H16Yb\n_chemical_formula_sum \"Si2 H16 Yb1\"\n_cell_length_a 5.53813922\n_cell_length_b 5.55217752\n_cell_length_c 7.5952981\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.49999999999999994 0.2476276 0.858533 1.0000\n Si Si2 1.0 0.0 0.7523724000000002 0.35853300000000016 1.0000\n H H1 1.0 0.49999999999999994 0.46506189000000003 0.9715327900000004 1.0000\n H H2 1.0 0.0 0.53493811 0.47153279000000003 1.0000\n H H3 1.0 0.49999999999999994 0.0288536 0.97013512 1.0000\n H H4 1.0 0.0 0.9711464 0.4701351200000002 1.0000\n H H5 1.0 0.7182109200000001 0.24770207 0.7458228600000003 1.0000\n H H6 1.0 0.28178908 0.24770207 0.7458228600000003 1.0000\n H H7 1.0 0.78178908 0.75229793 0.24582286000000006 1.0000\n H H8 1.0 0.21821092 0.75229793 0.24582286000000006 1.0000\n H H9 1.0 0.49999999999999994 0.28684856 0.3124328 1.0000\n H H10 1.0 0.0 0.71315144 0.8124328000000003 1.0000\n H H11 1.0 0.49999999999999994 0.22962045 0.4008912600000002 1.0000\n H H12 1.0 0.0 0.7703795500000002 0.9008912600000002 1.0000\n H H13 1.0 0.49999999999999994 0.7587354000000001 0.65183227 1.0000\n H H14 1.0 0.0 0.2412646 0.15183227000000007 1.0000\n H H15 1.0 0.49999999999999994 0.7067851000000002 0.56159803 1.0000\n H H16 1.0 0.0 0.2932149 0.06159803000000002 1.0000\n Yb Yb1 1.0 0.22571314288000002 0.69275561852 0.3048228600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccb41ad5-a532-4af7-8a8a-07f269db9435", "mp_id": "mp-1028063", "action_prompt": "Insert a Sc atom in the line between atoms at indices 5 and 14, and the inserted atom must be 3.68 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnGa\n_chemical_formula_sum \"Mg14 Mn1 Ga1\"\n_cell_length_a 6.24922299\n_cell_length_b 6.2492225\n_cell_length_c 10.26103103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000262\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16711440000000005 0.8335566999999999 0.125 1.0000\n Mg Mg2 1.0 0.16602453 0.83301177 0.625 1.0000\n Mg Mg3 1.0 0.6664432999999998 0.3328856 0.125 1.0000\n Mg Mg4 1.0 0.66698823 0.33397547 0.625 1.0000\n Mg Mg5 1.0 0.6664432999999998 0.8335566999999999 0.125 1.0000\n Mg Mg6 1.0 0.66698823 0.83301177 0.625 1.0000\n Mg Mg7 1.0 0.33045976 0.16954024 0.37365742 1.0000\n Mg Mg8 1.0 0.33045976 0.16954024 0.8763425800000001 1.0000\n Mg Mg9 1.0 0.33045976 0.66092052 0.37365742 1.0000\n Mg Mg10 1.0 0.33045976 0.66092052 0.8763425800000001 1.0000\n Mg Mg11 1.0 0.83907948 0.16954024 0.37365742 1.0000\n Mg Mg12 1.0 0.83907948 0.16954024 0.8763425800000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37436601 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8756339900000001 1.0000\n Mn Mn1 1.0 0.166667 0.333333 0.125 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnGaSc\n_chemical_formula_sum \"Mg14 Mn1 Ga1 Sc1\"\n_cell_length_a 6.24922299\n_cell_length_b 6.2492225\n_cell_length_c 10.26103103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000262\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16711440000000005 0.8335566999999999 0.125 1.0000\n Mg Mg2 1.0 0.16602453 0.83301177 0.625 1.0000\n Mg Mg3 1.0 0.6664432999999998 0.3328856 0.125 1.0000\n Mg Mg4 1.0 0.66698823 0.33397547 0.625 1.0000\n Mg Mg5 1.0 0.6664432999999998 0.8335566999999999 0.125 1.0000\n Mg Mg6 1.0 0.66698823 0.83301177 0.625 1.0000\n Mg Mg7 1.0 0.33045976 0.16954024 0.37365742 1.0000\n Mg Mg8 1.0 0.33045976 0.16954024 0.8763425800000001 1.0000\n Mg Mg9 1.0 0.33045976 0.66092052 0.37365742 1.0000\n Mg Mg10 1.0 0.33045976 0.66092052 0.8763425800000001 1.0000\n Mg Mg11 1.0 0.83907948 0.16954024 0.37365742 1.0000\n Mg Mg12 1.0 0.83907948 0.16954024 0.8763425800000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37436601 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8756339900000001 1.0000\n Mn Mn1 1.0 0.166667 0.333333 0.125 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n Sc Sc1 1.0 0.36079163723999996 0.52720836276 0.31899999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b824dfa-de4a-4232-80ef-78cf84b88809", "mp_id": "mp-773047", "action_prompt": "Insert a Li atom in the line between atoms at indices 28 and 23, and the inserted atom must be 0.78 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Nb6P3O24\n_chemical_formula_sum \"K3 Nb6 P3 O24\"\n_cell_length_a 8.52236369\n_cell_length_b 8.52236369\n_cell_length_c 8.52236338\n_cell_angle_alpha 104.13103007\n_cell_angle_beta 104.13103007\n_cell_angle_gamma 104.13102101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.40447900000000014 0.09134800000000005 0.689039 1.0000\n K K2 1.0 0.09134800000000012 0.6890390000000003 0.40447900000000014 1.0000\n K K3 1.0 0.6890390000000001 0.404479 0.09134800000000004 1.0000\n Nb Nb1 1.0 0.6467940000000003 0.8405010000000007 0.963813 1.0000\n Nb Nb2 1.0 0.963813 0.6467940000000004 0.8405010000000004 1.0000\n Nb Nb3 1.0 0.033439000000000024 0.1581510000000001 0.350238 1.0000\n Nb Nb4 1.0 0.840501 0.9638130000000004 0.646794 1.0000\n Nb Nb5 1.0 0.3502380000000001 0.033439000000000024 0.1581510000000001 1.0000\n Nb Nb6 1.0 0.158151 0.350238 0.033439 1.0000\n P P1 1.0 0.276483 0.49970600000000004 0.724473 1.0000\n P P2 1.0 0.724473 0.276483 0.499706 1.0000\n P P3 1.0 0.49970600000000004 0.724473 0.27648300000000015 1.0000\n O O1 1.0 0.025595 0.500819 0.975827 1.0000\n O O2 1.0 0.15345 0.846783 0.00011700000000000004 1.0000\n O O3 1.0 0.29230800000000007 0.4158790000000003 0.867655 1.0000\n O O4 1.0 0.7937680000000001 0.6846780000000003 0.936997 1.0000\n O O5 1.0 0.00011700000000013204 0.15345000000000014 0.8467830000000003 1.0000\n O O6 1.0 0.132833 0.582946 0.7082 1.0000\n O O7 1.0 0.44709100000000024 0.6420870000000001 0.7661670000000004 1.0000\n O O8 1.0 0.235653 0.357834 0.55385 1.0000\n O O9 1.0 0.6846780000000003 0.9369970000000001 0.7937680000000004 1.0000\n O O10 1.0 0.7082000000000004 0.132833 0.582946 1.0000\n O O11 1.0 0.766167 0.447091 0.642087 1.0000\n O O12 1.0 0.9369970000000002 0.7937680000000004 0.6846780000000003 1.0000\n O O13 1.0 0.975827 0.0255950000000001 0.5008190000000003 1.0000\n O O14 1.0 0.20705200000000004 0.06341800000000007 0.31714600000000015 1.0000\n O O15 1.0 0.55385 0.235653 0.357834 1.0000\n O O16 1.0 0.867655 0.2923080000000002 0.415879 1.0000\n O O17 1.0 0.06341800000000004 0.31714600000000004 0.2070520000000001 1.0000\n O O18 1.0 0.6420870000000001 0.7661670000000004 0.4470910000000002 1.0000\n O O19 1.0 0.35783400000000004 0.55385 0.235653 1.0000\n O O20 1.0 0.41587900000000005 0.8676550000000003 0.2923080000000002 1.0000\n O O21 1.0 0.317146 0.207052 0.063418 1.0000\n O O22 1.0 0.582946 0.7082 0.132833 1.0000\n O O23 1.0 0.846783 0.00011700000000000298 0.15345 1.0000\n O O24 1.0 0.5008190000000003 0.9758270000000001 0.02559500000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Nb6P3O24Li\n_chemical_formula_sum \"K3 Nb6 P3 O24 Li1\"\n_cell_length_a 8.52236369\n_cell_length_b 8.52236369\n_cell_length_c 8.52236338\n_cell_angle_alpha 104.13103007\n_cell_angle_beta 104.13103007\n_cell_angle_gamma 104.13102101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.40447900000000014 0.09134800000000005 0.689039 1.0000\n K K2 1.0 0.09134800000000012 0.6890390000000003 0.40447900000000014 1.0000\n K K3 1.0 0.6890390000000001 0.404479 0.09134800000000004 1.0000\n Nb Nb1 1.0 0.6467940000000003 0.8405010000000007 0.963813 1.0000\n Nb Nb2 1.0 0.963813 0.6467940000000004 0.8405010000000004 1.0000\n Nb Nb3 1.0 0.033439000000000024 0.1581510000000001 0.350238 1.0000\n Nb Nb4 1.0 0.840501 0.9638130000000004 0.646794 1.0000\n Nb Nb5 1.0 0.3502380000000001 0.033439000000000024 0.1581510000000001 1.0000\n Nb Nb6 1.0 0.158151 0.350238 0.033439 1.0000\n P P1 1.0 0.276483 0.49970600000000004 0.724473 1.0000\n P P2 1.0 0.724473 0.276483 0.499706 1.0000\n P P3 1.0 0.49970600000000004 0.724473 0.27648300000000015 1.0000\n O O1 1.0 0.025595 0.500819 0.975827 1.0000\n O O2 1.0 0.15345 0.846783 0.00011700000000000004 1.0000\n O O3 1.0 0.29230800000000007 0.4158790000000003 0.867655 1.0000\n O O4 1.0 0.7937680000000001 0.6846780000000003 0.936997 1.0000\n O O5 1.0 0.00011700000000013204 0.15345000000000014 0.8467830000000003 1.0000\n O O6 1.0 0.132833 0.582946 0.7082 1.0000\n O O7 1.0 0.44709100000000024 0.6420870000000001 0.7661670000000004 1.0000\n O O8 1.0 0.235653 0.357834 0.55385 1.0000\n O O9 1.0 0.6846780000000003 0.9369970000000001 0.7937680000000004 1.0000\n O O10 1.0 0.7082000000000004 0.132833 0.582946 1.0000\n O O11 1.0 0.766167 0.447091 0.642087 1.0000\n O O12 1.0 0.9369970000000002 0.7937680000000004 0.6846780000000003 1.0000\n O O13 1.0 0.975827 0.0255950000000001 0.5008190000000003 1.0000\n O O14 1.0 0.20705200000000004 0.06341800000000007 0.31714600000000015 1.0000\n O O15 1.0 0.55385 0.235653 0.357834 1.0000\n O O16 1.0 0.867655 0.2923080000000002 0.415879 1.0000\n O O17 1.0 0.06341800000000004 0.31714600000000004 0.2070520000000001 1.0000\n O O18 1.0 0.6420870000000001 0.7661670000000004 0.4470910000000002 1.0000\n O O19 1.0 0.35783400000000004 0.55385 0.235653 1.0000\n O O20 1.0 0.41587900000000005 0.8676550000000003 0.2923080000000002 1.0000\n O O21 1.0 0.317146 0.207052 0.063418 1.0000\n O O22 1.0 0.582946 0.7082 0.132833 1.0000\n O O23 1.0 0.846783 0.00011700000000000298 0.15345 1.0000\n O O24 1.0 0.5008190000000003 0.9758270000000001 0.02559500000000001 1.0000\n Li Li1 1.0 0.15863811100000005 0.3690977980000001 0.25911323400000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3aad435d-e740-4e70-9b21-605819b62723", "mp_id": "mp-766119", "action_prompt": "Insert a S atom in the line between atoms at indices 8 and 11, and the inserted atom must be 1.22 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V8Si8O36\n_chemical_formula_sum \"Li8 V8 Si8 O36\"\n_cell_length_a 5.26542\n_cell_length_b 8.415311\n_cell_length_c 14.175306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.400989 0.9633949999999999 0.156853 1.0000\n Li Li2 1.0 0.900989 0.536605 0.156853 1.0000\n Li Li3 1.0 0.900989 0.463395 0.343147 1.0000\n Li Li4 1.0 0.400989 0.036605 0.343147 1.0000\n Li Li5 1.0 0.599011 0.9633949999999999 0.656853 1.0000\n Li Li6 1.0 0.099011 0.536605 0.656853 1.0000\n Li Li7 1.0 0.099011 0.463395 0.843147 1.0000\n Li Li8 1.0 0.599011 0.036605 0.843147 1.0000\n V V1 1.0 0.375305 0.341434 0.17237599999999997 1.0000\n V V2 1.0 0.8753049999999999 0.158566 0.17237599999999997 1.0000\n V V3 1.0 0.8753049999999999 0.841434 0.327624 1.0000\n V V4 1.0 0.375305 0.658566 0.327624 1.0000\n V V5 1.0 0.624695 0.341434 0.6723759999999998 1.0000\n V V6 1.0 0.124695 0.158566 0.6723759999999998 1.0000\n V V7 1.0 0.124695 0.841434 0.827624 1.0000\n V V8 1.0 0.624695 0.658566 0.827624 1.0000\n Si Si1 1.0 0.785277 0.84473 0.027053999999999998 1.0000\n Si Si2 1.0 0.285277 0.65527 0.027053999999999998 1.0000\n Si Si3 1.0 0.285277 0.34473 0.472946 1.0000\n Si Si4 1.0 0.785277 0.15527 0.472946 1.0000\n Si Si5 1.0 0.21472300000000002 0.84473 0.527054 1.0000\n Si Si6 1.0 0.714723 0.65527 0.527054 1.0000\n Si Si7 1.0 0.714723 0.34473 0.972946 1.0000\n Si Si8 1.0 0.21472300000000002 0.15527 0.972946 1.0000\n O O1 1.0 0.545079 0.738216 0.067929 1.0000\n O O2 1.0 0.045079 0.761784 0.067929 1.0000\n O O3 1.0 0.241698 0.483738 0.076176 1.0000\n O O4 1.0 0.741698 0.016262 0.076176 1.0000\n O O5 1.0 0.711404 0.3482700000000001 0.08862999999999999 1.0000\n O O6 1.0 0.21140400000000004 0.15173 0.08862999999999999 1.0000\n O O7 1.0 0.544216 0.171493 0.228662 1.0000\n O O8 1.0 0.044216 0.328507 0.228662 1.0000\n O O9 1.0 0.010501 0.0 0.25 1.0000\n O O10 1.0 0.510501 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.544216 0.828507 0.271338 1.0000\n O O12 1.0 0.044216 0.671493 0.271338 1.0000\n O O13 1.0 0.21140400000000004 0.84827 0.41137 1.0000\n O O14 1.0 0.711404 0.65173 0.41137 1.0000\n O O15 1.0 0.741698 0.9837380000000001 0.423824 1.0000\n O O16 1.0 0.241698 0.516262 0.423824 1.0000\n O O17 1.0 0.545079 0.261784 0.432071 1.0000\n O O18 1.0 0.045079 0.238216 0.432071 1.0000\n O O19 1.0 0.954921 0.761784 0.567929 1.0000\n O O20 1.0 0.454921 0.738216 0.567929 1.0000\n O O21 1.0 0.758302 0.483738 0.576176 1.0000\n O O22 1.0 0.258302 0.016262 0.576176 1.0000\n O O23 1.0 0.288596 0.3482700000000001 0.5886299999999999 1.0000\n O O24 1.0 0.788596 0.15173 0.5886299999999999 1.0000\n O O25 1.0 0.955784 0.328507 0.728662 1.0000\n O O26 1.0 0.45578399999999997 0.171493 0.728662 1.0000\n O O27 1.0 0.989499 0.0 0.75 1.0000\n O O28 1.0 0.489499 0.4999999999999999 0.75 1.0000\n O O29 1.0 0.45578399999999997 0.828507 0.771338 1.0000\n O O30 1.0 0.955784 0.671493 0.771338 1.0000\n O O31 1.0 0.788596 0.84827 0.91137 1.0000\n O O32 1.0 0.288596 0.65173 0.91137 1.0000\n O O33 1.0 0.258302 0.9837380000000001 0.9238239999999999 1.0000\n O O34 1.0 0.758302 0.516262 0.9238239999999999 1.0000\n O O35 1.0 0.454921 0.261784 0.932071 1.0000\n O O36 1.0 0.954921 0.238216 0.932071 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V8Si8O36S\n_chemical_formula_sum \"Li8 V8 Si8 O36 S1\"\n_cell_length_a 5.26542\n_cell_length_b 8.415311\n_cell_length_c 14.175306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.400989 0.9633949999999999 0.156853 1.0000\n Li Li2 1.0 0.900989 0.536605 0.156853 1.0000\n Li Li3 1.0 0.900989 0.463395 0.343147 1.0000\n Li Li4 1.0 0.400989 0.036605 0.343147 1.0000\n Li Li5 1.0 0.599011 0.9633949999999999 0.656853 1.0000\n Li Li6 1.0 0.099011 0.536605 0.656853 1.0000\n Li Li7 1.0 0.099011 0.463395 0.843147 1.0000\n Li Li8 1.0 0.599011 0.036605 0.843147 1.0000\n V V1 1.0 0.375305 0.341434 0.17237599999999997 1.0000\n V V2 1.0 0.8753049999999999 0.158566 0.17237599999999997 1.0000\n V V3 1.0 0.8753049999999999 0.841434 0.327624 1.0000\n V V4 1.0 0.375305 0.658566 0.327624 1.0000\n V V5 1.0 0.624695 0.341434 0.6723759999999998 1.0000\n V V6 1.0 0.124695 0.158566 0.6723759999999998 1.0000\n V V7 1.0 0.124695 0.841434 0.827624 1.0000\n V V8 1.0 0.624695 0.658566 0.827624 1.0000\n Si Si1 1.0 0.785277 0.84473 0.027053999999999998 1.0000\n Si Si2 1.0 0.285277 0.65527 0.027053999999999998 1.0000\n Si Si3 1.0 0.285277 0.34473 0.472946 1.0000\n Si Si4 1.0 0.785277 0.15527 0.472946 1.0000\n Si Si5 1.0 0.21472300000000002 0.84473 0.527054 1.0000\n Si Si6 1.0 0.714723 0.65527 0.527054 1.0000\n Si Si7 1.0 0.714723 0.34473 0.972946 1.0000\n Si Si8 1.0 0.21472300000000002 0.15527 0.972946 1.0000\n O O1 1.0 0.545079 0.738216 0.067929 1.0000\n O O2 1.0 0.045079 0.761784 0.067929 1.0000\n O O3 1.0 0.241698 0.483738 0.076176 1.0000\n O O4 1.0 0.741698 0.016262 0.076176 1.0000\n O O5 1.0 0.711404 0.3482700000000001 0.08862999999999999 1.0000\n O O6 1.0 0.21140400000000004 0.15173 0.08862999999999999 1.0000\n O O7 1.0 0.544216 0.171493 0.228662 1.0000\n O O8 1.0 0.044216 0.328507 0.228662 1.0000\n O O9 1.0 0.010501 0.0 0.25 1.0000\n O O10 1.0 0.510501 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.544216 0.828507 0.271338 1.0000\n O O12 1.0 0.044216 0.671493 0.271338 1.0000\n O O13 1.0 0.21140400000000004 0.84827 0.41137 1.0000\n O O14 1.0 0.711404 0.65173 0.41137 1.0000\n O O15 1.0 0.741698 0.9837380000000001 0.423824 1.0000\n O O16 1.0 0.241698 0.516262 0.423824 1.0000\n O O17 1.0 0.545079 0.261784 0.432071 1.0000\n O O18 1.0 0.045079 0.238216 0.432071 1.0000\n O O19 1.0 0.954921 0.761784 0.567929 1.0000\n O O20 1.0 0.454921 0.738216 0.567929 1.0000\n O O21 1.0 0.758302 0.483738 0.576176 1.0000\n O O22 1.0 0.258302 0.016262 0.576176 1.0000\n O O23 1.0 0.288596 0.3482700000000001 0.5886299999999999 1.0000\n O O24 1.0 0.788596 0.15173 0.5886299999999999 1.0000\n O O25 1.0 0.955784 0.328507 0.728662 1.0000\n O O26 1.0 0.45578399999999997 0.171493 0.728662 1.0000\n O O27 1.0 0.989499 0.0 0.75 1.0000\n O O28 1.0 0.489499 0.4999999999999999 0.75 1.0000\n O O29 1.0 0.45578399999999997 0.828507 0.771338 1.0000\n O O30 1.0 0.955784 0.671493 0.771338 1.0000\n O O31 1.0 0.788596 0.84827 0.91137 1.0000\n O O32 1.0 0.288596 0.65173 0.91137 1.0000\n O O33 1.0 0.258302 0.9837380000000001 0.9238239999999999 1.0000\n O O34 1.0 0.758302 0.516262 0.9238239999999999 1.0000\n O O35 1.0 0.454921 0.261784 0.932071 1.0000\n O O36 1.0 0.954921 0.238216 0.932071 1.0000\n S S1 1.0 0.375305 0.453698728 0.22733379199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b8175f0-0cb7-4655-a4c2-e05598b82ec8", "mp_id": "mp-14926", "action_prompt": "Insert a Tb atom in the line between atoms at indices 19 and 5, and the inserted atom must be 0.68 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Sc4F28\n_chemical_formula_sum \"Sr8 Sc4 F28\"\n_cell_length_a 12.19979834\n_cell_length_b 5.42556548\n_cell_length_c 8.2382499\n_cell_angle_alpha 89.47662819\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.56217892 0.23669898 0.67627501 1.0000\n Sr Sr2 1.0 0.06217892 0.76330102 0.82372499 1.0000\n Sr Sr3 1.0 0.4378210800000001 0.76330102 0.3237249900000001 1.0000\n Sr Sr4 1.0 0.93782108 0.23669898 0.17627501 1.0000\n Sr Sr5 1.0 0.22059674000000004 0.23743795 0.55318228 1.0000\n Sr Sr6 1.0 0.7205967400000002 0.7625620499999998 0.94681772 1.0000\n Sr Sr7 1.0 0.7794032600000002 0.7625620499999998 0.44681772 1.0000\n Sr Sr8 1.0 0.27940326 0.23743795 0.05318228 1.0000\n Sc Sc1 1.0 0.12542813000000003 0.72172622 0.28531102 1.0000\n Sc Sc2 1.0 0.62542813 0.27827377999999997 0.21468898 1.0000\n Sc Sc3 1.0 0.87457187 0.27827377999999997 0.71468898 1.0000\n Sc Sc4 1.0 0.3745718700000001 0.72172622 0.78531102 1.0000\n F F1 1.0 0.13816993 0.79419005 0.5283751 1.0000\n F F2 1.0 0.63816993 0.20580995 0.9716249000000001 1.0000\n F F3 1.0 0.8618300700000001 0.20580995 0.4716249 1.0000\n F F4 1.0 0.36183007 0.79419005 0.02837510000000001 1.0000\n F F5 1.0 0.2539800300000001 0.98574262 0.30481089 1.0000\n F F6 1.0 0.75398003 0.014257379999999998 0.19518911 1.0000\n F F7 1.0 0.74601997 0.014257379999999998 0.69518911 1.0000\n F F8 1.0 0.2460199700000001 0.98574262 0.8048108900000003 1.0000\n F F9 1.0 0.03891522000000001 0.20377789 0.71167886 1.0000\n F F10 1.0 0.53891522 0.79622211 0.7883211400000002 1.0000\n F F11 1.0 0.96108478 0.79622211 0.28832114 1.0000\n F F12 1.0 0.46108478000000014 0.20377789 0.21167886000000002 1.0000\n F F13 1.0 0.10510459 0.50941715 0.07596915 1.0000\n F F14 1.0 0.6051045900000002 0.4905828499999999 0.4240308500000002 1.0000\n F F15 1.0 0.89489541 0.4905828499999999 0.92403085 1.0000\n F F16 1.0 0.39489541 0.50941715 0.57596915 1.0000\n F F17 1.0 0.23104911 0.51008755 0.79660406 1.0000\n F F18 1.0 0.73104911 0.48991244999999994 0.70339594 1.0000\n F F19 1.0 0.76895089 0.48991244999999994 0.20339594 1.0000\n F F20 1.0 0.26895089000000005 0.51008755 0.29660406 1.0000\n F F21 1.0 0.42637792000000013 0.37999912999999996 0.87256197 1.0000\n F F22 1.0 0.9263779200000003 0.6200008699999999 0.62743803 1.0000\n F F23 1.0 0.57362208 0.6200008699999999 0.12743803 1.0000\n F F24 1.0 0.07362208 0.37999912999999996 0.37256197 1.0000\n F F25 1.0 0.10447310000000003 0.9847038799999998 0.09134747 1.0000\n F F26 1.0 0.6044731 0.015296119999999998 0.40865253 1.0000\n F F27 1.0 0.8955269 0.015296119999999998 0.90865253 1.0000\n F F28 1.0 0.3955269000000002 0.9847038799999998 0.59134747 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Sc4F28Tb\n_chemical_formula_sum \"Sr8 Sc4 F28 Tb1\"\n_cell_length_a 12.19979834\n_cell_length_b 5.42556548\n_cell_length_c 8.2382499\n_cell_angle_alpha 89.47662819\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.56217892 0.23669898 0.67627501 1.0000\n Sr Sr2 1.0 0.06217892 0.76330102 0.82372499 1.0000\n Sr Sr3 1.0 0.4378210800000001 0.76330102 0.3237249900000001 1.0000\n Sr Sr4 1.0 0.93782108 0.23669898 0.17627501 1.0000\n Sr Sr5 1.0 0.22059674000000004 0.23743795 0.55318228 1.0000\n Sr Sr6 1.0 0.7205967400000002 0.7625620499999998 0.94681772 1.0000\n Sr Sr7 1.0 0.7794032600000002 0.7625620499999998 0.44681772 1.0000\n Sr Sr8 1.0 0.27940326 0.23743795 0.05318228 1.0000\n Sc Sc1 1.0 0.12542813000000003 0.72172622 0.28531102 1.0000\n Sc Sc2 1.0 0.62542813 0.27827377999999997 0.21468898 1.0000\n Sc Sc3 1.0 0.87457187 0.27827377999999997 0.71468898 1.0000\n Sc Sc4 1.0 0.3745718700000001 0.72172622 0.78531102 1.0000\n F F1 1.0 0.13816993 0.79419005 0.5283751 1.0000\n F F2 1.0 0.63816993 0.20580995 0.9716249000000001 1.0000\n F F3 1.0 0.8618300700000001 0.20580995 0.4716249 1.0000\n F F4 1.0 0.36183007 0.79419005 0.02837510000000001 1.0000\n F F5 1.0 0.2539800300000001 0.98574262 0.30481089 1.0000\n F F6 1.0 0.75398003 0.014257379999999998 0.19518911 1.0000\n F F7 1.0 0.74601997 0.014257379999999998 0.69518911 1.0000\n F F8 1.0 0.2460199700000001 0.98574262 0.8048108900000003 1.0000\n F F9 1.0 0.03891522000000001 0.20377789 0.71167886 1.0000\n F F10 1.0 0.53891522 0.79622211 0.7883211400000002 1.0000\n F F11 1.0 0.96108478 0.79622211 0.28832114 1.0000\n F F12 1.0 0.46108478000000014 0.20377789 0.21167886000000002 1.0000\n F F13 1.0 0.10510459 0.50941715 0.07596915 1.0000\n F F14 1.0 0.6051045900000002 0.4905828499999999 0.4240308500000002 1.0000\n F F15 1.0 0.89489541 0.4905828499999999 0.92403085 1.0000\n F F16 1.0 0.39489541 0.50941715 0.57596915 1.0000\n F F17 1.0 0.23104911 0.51008755 0.79660406 1.0000\n F F18 1.0 0.73104911 0.48991244999999994 0.70339594 1.0000\n F F19 1.0 0.76895089 0.48991244999999994 0.20339594 1.0000\n F F20 1.0 0.26895089000000005 0.51008755 0.29660406 1.0000\n F F21 1.0 0.42637792000000013 0.37999912999999996 0.87256197 1.0000\n F F22 1.0 0.9263779200000003 0.6200008699999999 0.62743803 1.0000\n F F23 1.0 0.57362208 0.6200008699999999 0.12743803 1.0000\n F F24 1.0 0.07362208 0.37999912999999996 0.37256197 1.0000\n F F25 1.0 0.10447310000000003 0.9847038799999998 0.09134747 1.0000\n F F26 1.0 0.6044731 0.015296119999999998 0.40865253 1.0000\n F F27 1.0 0.8955269 0.015296119999999998 0.90865253 1.0000\n F F28 1.0 0.3955269000000002 0.9847038799999998 0.59134747 1.0000\n Tb Tb1 1.0 0.2991725682400001 0.96074639616 0.8207156549600002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8c740f6-3740-4dd0-bf5b-41d1c491de78", "mp_id": "mp-759828", "action_prompt": "Insert a P atom in the line between atoms at indices 23 and 25, and the inserted atom must be 0.40 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20\n_chemical_formula_sum \"Li2 Mn2 V2 P4 H4 O20\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20P\n_chemical_formula_sum \"Li2 Mn2 V2 P5 H4 O20\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n P P5 1.0 0.13709916800000002 0.80788996 0.397840167 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c8f0d0d-ed82-49f7-a059-8caaa8db5d4a", "mp_id": "mp-2715503", "action_prompt": "Insert a Pa atom in the line between atoms at indices 78 and 33, and the inserted atom must be 2.58 angstrom from atom at 78 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48Pa\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48 Pa1\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n Pa Pa1 1.0 0.6158449830900001 0.6145341961599999 0.48737486408 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6eb4508-4381-47db-8629-14c755ad8409", "mp_id": "mp-1185821", "action_prompt": "Insert a Lr atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.80 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Ni8H32\n_chemical_formula_sum \"Mg16 Ni8 H32\"\n_cell_length_a 6.36824\n_cell_length_b 6.455967\n_cell_length_c 13.102415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.761417 0.567319 0.513528 1.0000\n Mg Mg2 1.0 0.7385829999999999 0.567319 0.986472 1.0000\n Mg Mg3 1.0 0.75 0.556359 0.75 1.0000\n Mg Mg4 1.0 0.24999999999999992 0.530071 0.75 1.0000\n Mg Mg5 1.0 0.75 0.469929 0.25 1.0000\n Mg Mg6 1.0 0.24999999999999992 0.443641 0.25 1.0000\n Mg Mg7 1.0 0.23858299999999996 0.432681 0.486472 1.0000\n Mg Mg8 1.0 0.261417 0.432681 0.013528 1.0000\n Mg Mg9 1.0 0.761417 0.067319 0.986472 1.0000\n Mg Mg10 1.0 0.7385829999999999 0.067319 0.513528 1.0000\n Mg Mg11 1.0 0.75 0.05635899999999999 0.75 1.0000\n Mg Mg12 1.0 0.24999999999999992 0.030071 0.75 1.0000\n Mg Mg13 1.0 0.75 0.969929 0.25 1.0000\n Mg Mg14 1.0 0.24999999999999992 0.943641 0.25 1.0000\n Mg Mg15 1.0 0.23858299999999996 0.932681 0.013528 1.0000\n Mg Mg16 1.0 0.261417 0.932681 0.486472 1.0000\n Ni Ni1 1.0 0.017095 0.695078 0.368882 1.0000\n Ni Ni2 1.0 0.482905 0.695078 0.131118 1.0000\n Ni Ni3 1.0 0.982905 0.304922 0.631118 1.0000\n Ni Ni4 1.0 0.5170949999999999 0.304922 0.868882 1.0000\n Ni Ni5 1.0 0.017095 0.195078 0.131118 1.0000\n Ni Ni6 1.0 0.482905 0.195078 0.368882 1.0000\n Ni Ni7 1.0 0.982905 0.804922 0.868882 1.0000\n Ni Ni8 1.0 0.5170949999999999 0.804922 0.631118 1.0000\n H H1 1.0 0.032285 0.762644 0.754829 1.0000\n H H2 1.0 0.46771499999999994 0.762644 0.745171 1.0000\n H H3 1.0 0.967715 0.737356 0.254829 1.0000\n H H4 1.0 0.532285 0.737356 0.24517099999999997 1.0000\n H H5 1.0 0.238383 0.684341 0.126365 1.0000\n H H6 1.0 0.261617 0.684341 0.373635 1.0000\n H H7 1.0 0.05545 0.662061 0.959483 1.0000\n H H8 1.0 0.44455 0.662061 0.540517 1.0000\n H H9 1.0 0.064595 0.529039 0.610076 1.0000\n H H10 1.0 0.4354049999999999 0.529039 0.889924 1.0000\n H H11 1.0 0.9354049999999997 0.4709610000000001 0.38992399999999994 1.0000\n H H12 1.0 0.564595 0.4709610000000001 0.110076 1.0000\n H H13 1.0 0.94455 0.337939 0.040517 1.0000\n H H14 1.0 0.55545 0.337939 0.4594829999999999 1.0000\n H H15 1.0 0.761617 0.315659 0.873635 1.0000\n H H16 1.0 0.7383829999999998 0.315659 0.626365 1.0000\n H H17 1.0 0.032285 0.262644 0.745171 1.0000\n H H18 1.0 0.46771499999999994 0.262644 0.754829 1.0000\n H H19 1.0 0.967715 0.237356 0.24517099999999997 1.0000\n H H20 1.0 0.532285 0.237356 0.254829 1.0000\n H H21 1.0 0.238383 0.184341 0.373635 1.0000\n H H22 1.0 0.261617 0.184341 0.126365 1.0000\n H H23 1.0 0.05545 0.16206099999999998 0.540517 1.0000\n H H24 1.0 0.44455 0.16206099999999998 0.959483 1.0000\n H H25 1.0 0.064595 0.029039 0.889924 1.0000\n H H26 1.0 0.4354049999999999 0.029039 0.610076 1.0000\n H H27 1.0 0.9354049999999997 0.970961 0.110076 1.0000\n H H28 1.0 0.564595 0.970961 0.38992399999999994 1.0000\n H H29 1.0 0.94455 0.8379389999999999 0.4594829999999999 1.0000\n H H30 1.0 0.55545 0.8379389999999999 0.040517 1.0000\n H H31 1.0 0.761617 0.815659 0.626365 1.0000\n H H32 1.0 0.7383829999999998 0.815659 0.873635 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Ni8H32Lr\n_chemical_formula_sum \"Mg16 Ni8 H32 Lr1\"\n_cell_length_a 6.36824\n_cell_length_b 6.455967\n_cell_length_c 13.102415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.761417 0.567319 0.513528 1.0000\n Mg Mg2 1.0 0.7385829999999999 0.567319 0.986472 1.0000\n Mg Mg3 1.0 0.75 0.556359 0.75 1.0000\n Mg Mg4 1.0 0.24999999999999992 0.530071 0.75 1.0000\n Mg Mg5 1.0 0.75 0.469929 0.25 1.0000\n Mg Mg6 1.0 0.24999999999999992 0.443641 0.25 1.0000\n Mg Mg7 1.0 0.23858299999999996 0.432681 0.486472 1.0000\n Mg Mg8 1.0 0.261417 0.432681 0.013528 1.0000\n Mg Mg9 1.0 0.761417 0.067319 0.986472 1.0000\n Mg Mg10 1.0 0.7385829999999999 0.067319 0.513528 1.0000\n Mg Mg11 1.0 0.75 0.05635899999999999 0.75 1.0000\n Mg Mg12 1.0 0.24999999999999992 0.030071 0.75 1.0000\n Mg Mg13 1.0 0.75 0.969929 0.25 1.0000\n Mg Mg14 1.0 0.24999999999999992 0.943641 0.25 1.0000\n Mg Mg15 1.0 0.23858299999999996 0.932681 0.013528 1.0000\n Mg Mg16 1.0 0.261417 0.932681 0.486472 1.0000\n Ni Ni1 1.0 0.017095 0.695078 0.368882 1.0000\n Ni Ni2 1.0 0.482905 0.695078 0.131118 1.0000\n Ni Ni3 1.0 0.982905 0.304922 0.631118 1.0000\n Ni Ni4 1.0 0.5170949999999999 0.304922 0.868882 1.0000\n Ni Ni5 1.0 0.017095 0.195078 0.131118 1.0000\n Ni Ni6 1.0 0.482905 0.195078 0.368882 1.0000\n Ni Ni7 1.0 0.982905 0.804922 0.868882 1.0000\n Ni Ni8 1.0 0.5170949999999999 0.804922 0.631118 1.0000\n H H1 1.0 0.032285 0.762644 0.754829 1.0000\n H H2 1.0 0.46771499999999994 0.762644 0.745171 1.0000\n H H3 1.0 0.967715 0.737356 0.254829 1.0000\n H H4 1.0 0.532285 0.737356 0.24517099999999997 1.0000\n H H5 1.0 0.238383 0.684341 0.126365 1.0000\n H H6 1.0 0.261617 0.684341 0.373635 1.0000\n H H7 1.0 0.05545 0.662061 0.959483 1.0000\n H H8 1.0 0.44455 0.662061 0.540517 1.0000\n H H9 1.0 0.064595 0.529039 0.610076 1.0000\n H H10 1.0 0.4354049999999999 0.529039 0.889924 1.0000\n H H11 1.0 0.9354049999999997 0.4709610000000001 0.38992399999999994 1.0000\n H H12 1.0 0.564595 0.4709610000000001 0.110076 1.0000\n H H13 1.0 0.94455 0.337939 0.040517 1.0000\n H H14 1.0 0.55545 0.337939 0.4594829999999999 1.0000\n H H15 1.0 0.761617 0.315659 0.873635 1.0000\n H H16 1.0 0.7383829999999998 0.315659 0.626365 1.0000\n H H17 1.0 0.032285 0.262644 0.745171 1.0000\n H H18 1.0 0.46771499999999994 0.262644 0.754829 1.0000\n H H19 1.0 0.967715 0.237356 0.24517099999999997 1.0000\n H H20 1.0 0.532285 0.237356 0.254829 1.0000\n H H21 1.0 0.238383 0.184341 0.373635 1.0000\n H H22 1.0 0.261617 0.184341 0.126365 1.0000\n H H23 1.0 0.05545 0.16206099999999998 0.540517 1.0000\n H H24 1.0 0.44455 0.16206099999999998 0.959483 1.0000\n H H25 1.0 0.064595 0.029039 0.889924 1.0000\n H H26 1.0 0.4354049999999999 0.029039 0.610076 1.0000\n H H27 1.0 0.9354049999999997 0.970961 0.110076 1.0000\n H H28 1.0 0.564595 0.970961 0.38992399999999994 1.0000\n H H29 1.0 0.94455 0.8379389999999999 0.4594829999999999 1.0000\n H H30 1.0 0.55545 0.8379389999999999 0.040517 1.0000\n H H31 1.0 0.761617 0.815659 0.626365 1.0000\n H H32 1.0 0.7383829999999998 0.815659 0.873635 1.0000\n Lr Lr1 1.0 0.7452276939999999 0.567319 0.848845296 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "093217b9-3e56-4ee2-b28d-d78bc4ce61cd", "mp_id": "mp-777622", "action_prompt": "Insert a Fe atom in the line between atoms at indices 14 and 6, and the inserted atom must be 2.72 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4F12\n_chemical_formula_sum \"Li4 Fe4 F12\"\n_cell_length_a 5.272201\n_cell_length_b 5.36776833\n_cell_length_c 10.055078419999997\n_cell_angle_alpha 95.35879639000001\n_cell_angle_beta 100.39341786999998\n_cell_angle_gamma 118.91149969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20187800000000006 0.5007600000000001 0.9297800000000002 1.0000\n Li Li2 1.0 0.9683759999999999 0.293553 0.567272 1.0000\n Li Li3 1.0 0.038494000000000056 0.726794 0.443453 1.0000\n Li Li4 1.0 0.77783 0.500044 0.067178 1.0000\n Fe Fe1 1.0 0.5773859999999998 0.9193009999999999 0.24803200000000003 1.0000\n Fe Fe2 1.0 0.24013699999999996 0.262726 0.251829 1.0000\n Fe Fe3 1.0 0.7491429999999999 0.741581 0.747992 1.0000\n Fe Fe4 1.0 0.426002 0.07240699999999994 0.751912 1.0000\n F F1 1.0 0.019457999999999958 0.9900299999999999 0.621262 1.0000\n F F2 1.0 0.834199 0.12914800000000004 0.8594240000000001 1.0000\n F F3 1.0 0.5219370000000001 0.46547500000000014 0.8810430000000001 1.0000\n F F4 1.0 0.33675399999999994 0.679377 0.630105 1.0000\n F F5 1.0 0.675437 0.354018 0.639958 1.0000\n F F6 1.0 0.9830879999999999 0.31599599999999994 0.375602 1.0000\n F F7 1.0 0.159909 0.8083499999999999 0.8621200000000001 1.0000\n F F8 1.0 0.174077 0.531303 0.11940099999999998 1.0000\n F F9 1.0 0.5022699999999999 0.195627 0.140481 1.0000\n F F10 1.0 0.639471 0.648549 0.3604260000000001 1.0000\n F F11 1.0 0.325274 0.989553 0.365148 1.0000\n F F12 1.0 0.8488799999999999 0.8752079999999999 0.13758000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4F12Fe\n_chemical_formula_sum \"Li4 Fe5 F12\"\n_cell_length_a 5.272201\n_cell_length_b 5.36776833\n_cell_length_c 10.055078419999997\n_cell_angle_alpha 95.35879639000001\n_cell_angle_beta 100.39341786999998\n_cell_angle_gamma 118.91149969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20187800000000006 0.5007600000000001 0.9297800000000002 1.0000\n Li Li2 1.0 0.9683759999999999 0.293553 0.567272 1.0000\n Li Li3 1.0 0.038494000000000056 0.726794 0.443453 1.0000\n Li Li4 1.0 0.77783 0.500044 0.067178 1.0000\n Fe Fe1 1.0 0.5773859999999998 0.9193009999999999 0.24803200000000003 1.0000\n Fe Fe2 1.0 0.24013699999999996 0.262726 0.251829 1.0000\n Fe Fe3 1.0 0.7491429999999999 0.741581 0.747992 1.0000\n Fe Fe4 1.0 0.426002 0.07240699999999994 0.751912 1.0000\n F F1 1.0 0.019457999999999958 0.9900299999999999 0.621262 1.0000\n F F2 1.0 0.834199 0.12914800000000004 0.8594240000000001 1.0000\n F F3 1.0 0.5219370000000001 0.46547500000000014 0.8810430000000001 1.0000\n F F4 1.0 0.33675399999999994 0.679377 0.630105 1.0000\n F F5 1.0 0.675437 0.354018 0.639958 1.0000\n F F6 1.0 0.9830879999999999 0.31599599999999994 0.375602 1.0000\n F F7 1.0 0.159909 0.8083499999999999 0.8621200000000001 1.0000\n F F8 1.0 0.174077 0.531303 0.11940099999999998 1.0000\n F F9 1.0 0.5022699999999999 0.195627 0.140481 1.0000\n F F10 1.0 0.639471 0.648549 0.3604260000000001 1.0000\n F F11 1.0 0.325274 0.989553 0.365148 1.0000\n F F12 1.0 0.8488799999999999 0.8752079999999999 0.13758000000000004 1.0000\n Fe Fe5 1.0 0.598299096 0.7586738640000001 0.777208768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7a50b76-2c28-416a-81c1-73f469dd968c", "mp_id": "mp-758495", "action_prompt": "Insert a Sn atom in the line between atoms at indices 43 and 33, and the inserted atom must be 1.50 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co8C8O28\n_chemical_formula_sum \"Li8 Co8 C8 O28\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co8C8O28Sn\n_chemical_formula_sum \"Li8 Co8 C8 O28 Sn1\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n Sn Sn1 1.0 0.5765895200000001 0.87636602 0.52620482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d090b68-e29d-4ad5-be9a-0bcecfdace71", "mp_id": "mp-1026788", "action_prompt": "Insert a Fm atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaMg14Ga\n_chemical_formula_sum \"La1 Mg14 Ga1\"\n_cell_length_a 6.54181914\n_cell_length_b 6.54181858\n_cell_length_c 10.3752619\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18124585999999998 0.84062243 0.125 1.0000\n Mg Mg2 1.0 0.16101504 0.83050702 0.625 1.0000\n Mg Mg3 1.0 0.6593775699999999 0.3187541400000001 0.125 1.0000\n Mg Mg4 1.0 0.66949298 0.33898496 0.625 1.0000\n Mg Mg5 1.0 0.6593775699999999 0.84062243 0.125 1.0000\n Mg Mg6 1.0 0.66949298 0.83050702 0.625 1.0000\n Mg Mg7 1.0 0.33394599 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg8 1.0 0.33394599 0.16605401000000003 0.86391931 1.0000\n Mg Mg9 1.0 0.33394599 0.66789298 0.38608069000000006 1.0000\n Mg Mg10 1.0 0.33394599 0.66789298 0.86391931 1.0000\n Mg Mg11 1.0 0.83210702 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg12 1.0 0.83210702 0.16605401000000003 0.86391931 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36461694 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88538306 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaMg14GaFm\n_chemical_formula_sum \"La1 Mg14 Ga1 Fm1\"\n_cell_length_a 6.54181914\n_cell_length_b 6.54181858\n_cell_length_c 10.3752619\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18124585999999998 0.84062243 0.125 1.0000\n Mg Mg2 1.0 0.16101504 0.83050702 0.625 1.0000\n Mg Mg3 1.0 0.6593775699999999 0.3187541400000001 0.125 1.0000\n Mg Mg4 1.0 0.66949298 0.33898496 0.625 1.0000\n Mg Mg5 1.0 0.6593775699999999 0.84062243 0.125 1.0000\n Mg Mg6 1.0 0.66949298 0.83050702 0.625 1.0000\n Mg Mg7 1.0 0.33394599 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg8 1.0 0.33394599 0.16605401000000003 0.86391931 1.0000\n Mg Mg9 1.0 0.33394599 0.66789298 0.38608069000000006 1.0000\n Mg Mg10 1.0 0.33394599 0.66789298 0.86391931 1.0000\n Mg Mg11 1.0 0.83210702 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg12 1.0 0.83210702 0.16605401000000003 0.86391931 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36461694 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88538306 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n Fm Fm1 1.0 0.17270264804000002 0.54335082402 0.125 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7d2820f-9591-4bde-8ec5-d67a4e18e781", "mp_id": "mp-1193800", "action_prompt": "Insert a Xe atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.63 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf18Re8Se2\n_chemical_formula_sum \"Hf18 Re8 Se2\"\n_cell_length_a 8.65926571\n_cell_length_b 8.65926571\n_cell_length_c 8.616004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999779\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.191463 0.808537 0.451489 1.0000\n Hf Hf2 1.0 0.191463 0.382926 0.451489 1.0000\n Hf Hf3 1.0 0.617074 0.808537 0.451489 1.0000\n Hf Hf4 1.0 0.808537 0.191463 0.548511 1.0000\n Hf Hf5 1.0 0.8085370000000001 0.617074 0.548511 1.0000\n Hf Hf6 1.0 0.382926 0.191463 0.548511 1.0000\n Hf Hf7 1.0 0.808537 0.191463 0.951489 1.0000\n Hf Hf8 1.0 0.8085370000000001 0.617074 0.951489 1.0000\n Hf Hf9 1.0 0.382926 0.191463 0.951489 1.0000\n Hf Hf10 1.0 0.191463 0.808537 0.048511 1.0000\n Hf Hf11 1.0 0.191463 0.382926 0.048511 1.0000\n Hf Hf12 1.0 0.617074 0.808537 0.048511 1.0000\n Hf Hf13 1.0 0.543913 0.456087 0.25 1.0000\n Hf Hf14 1.0 0.543913 0.08782599999999996 0.25 1.0000\n Hf Hf15 1.0 0.912174 0.456087 0.25 1.0000\n Hf Hf16 1.0 0.4560870000000001 0.543913 0.75 1.0000\n Hf Hf17 1.0 0.456087 0.912174 0.75 1.0000\n Hf Hf18 1.0 0.08782600000000007 0.543913 0.75 1.0000\n Re Re1 1.0 0.889489 0.11051099999999996 0.25 1.0000\n Re Re2 1.0 0.889489 0.778978 0.25 1.0000\n Re Re3 1.0 0.22102199999999994 0.11051099999999996 0.25 1.0000\n Re Re4 1.0 0.11051099999999998 0.889489 0.75 1.0000\n Re Re5 1.0 0.11051099999999996 0.2210219999999999 0.75 1.0000\n Re Re6 1.0 0.778978 0.889489 0.75 1.0000\n Re Re7 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re8 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.333333 0.666667 0.25 1.0000\n Se Se2 1.0 0.666667 0.333333 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf18Re8Se2Xe\n_chemical_formula_sum \"Hf18 Re8 Se2 Xe1\"\n_cell_length_a 8.65926571\n_cell_length_b 8.65926571\n_cell_length_c 8.616004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999779\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.191463 0.808537 0.451489 1.0000\n Hf Hf2 1.0 0.191463 0.382926 0.451489 1.0000\n Hf Hf3 1.0 0.617074 0.808537 0.451489 1.0000\n Hf Hf4 1.0 0.808537 0.191463 0.548511 1.0000\n Hf Hf5 1.0 0.8085370000000001 0.617074 0.548511 1.0000\n Hf Hf6 1.0 0.382926 0.191463 0.548511 1.0000\n Hf Hf7 1.0 0.808537 0.191463 0.951489 1.0000\n Hf Hf8 1.0 0.8085370000000001 0.617074 0.951489 1.0000\n Hf Hf9 1.0 0.382926 0.191463 0.951489 1.0000\n Hf Hf10 1.0 0.191463 0.808537 0.048511 1.0000\n Hf Hf11 1.0 0.191463 0.382926 0.048511 1.0000\n Hf Hf12 1.0 0.617074 0.808537 0.048511 1.0000\n Hf Hf13 1.0 0.543913 0.456087 0.25 1.0000\n Hf Hf14 1.0 0.543913 0.08782599999999996 0.25 1.0000\n Hf Hf15 1.0 0.912174 0.456087 0.25 1.0000\n Hf Hf16 1.0 0.4560870000000001 0.543913 0.75 1.0000\n Hf Hf17 1.0 0.456087 0.912174 0.75 1.0000\n Hf Hf18 1.0 0.08782600000000007 0.543913 0.75 1.0000\n Re Re1 1.0 0.889489 0.11051099999999996 0.25 1.0000\n Re Re2 1.0 0.889489 0.778978 0.25 1.0000\n Re Re3 1.0 0.22102199999999994 0.11051099999999996 0.25 1.0000\n Re Re4 1.0 0.11051099999999998 0.889489 0.75 1.0000\n Re Re5 1.0 0.11051099999999996 0.2210219999999999 0.75 1.0000\n Re Re6 1.0 0.778978 0.889489 0.75 1.0000\n Re Re7 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re8 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.333333 0.666667 0.25 1.0000\n Se Se2 1.0 0.666667 0.333333 0.75 1.0000\n Xe Xe1 1.0 0.808537 0.191463 0.7620893400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22f0854d-436b-41c6-a201-c42cc7922b16", "mp_id": "mp-1227353", "action_prompt": "Insert a Ge atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.58 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Ni2Sn4Pt2\n_chemical_formula_sum \"Ce4 Ni2 Sn4 Pt2\"\n_cell_length_a 4.577046\n_cell_length_b 7.381462\n_cell_length_c 7.916191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.484064 0.55337 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.984064 0.44662999999999986 1.0000\n Ce Ce3 1.0 0.0 0.512642 0.9452709999999996 1.0000\n Ce Ce4 1.0 0.0 0.012642 0.05472899999999998 1.0000\n Ni Ni1 1.0 0.0 0.793107 0.662368 1.0000\n Ni Ni2 1.0 0.0 0.293107 0.337632 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.31674899999999995 0.174882 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8167489999999996 0.825118 1.0000\n Sn Sn3 1.0 0.0 0.675572 0.34571999999999986 1.0000\n Sn Sn4 1.0 0.0 0.175572 0.6542799999999996 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.217866 0.8402709999999997 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.7178659999999997 0.15972899999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Ni2Sn4Pt2Ge\n_chemical_formula_sum \"Ce4 Ni2 Sn4 Pt2 Ge1\"\n_cell_length_a 4.577046\n_cell_length_b 7.381462\n_cell_length_c 7.916191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.484064 0.55337 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.984064 0.44662999999999986 1.0000\n Ce Ce3 1.0 0.0 0.512642 0.9452709999999996 1.0000\n Ce Ce4 1.0 0.0 0.012642 0.05472899999999998 1.0000\n Ni Ni1 1.0 0.0 0.793107 0.662368 1.0000\n Ni Ni2 1.0 0.0 0.293107 0.337632 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.31674899999999995 0.174882 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.8167489999999996 0.825118 1.0000\n Sn Sn3 1.0 0.0 0.675572 0.34571999999999986 1.0000\n Sn Sn4 1.0 0.0 0.175572 0.6542799999999996 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.217866 0.8402709999999997 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.7178659999999997 0.15972899999999993 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.40274891 0.369424832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84755ff1-742c-42c6-8059-f1d9905e3060", "mp_id": "mp-752785", "action_prompt": "Insert a Co atom in the line between atoms at indices 21 and 5, and the inserted atom must be 0.73 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4U4O17\n_chemical_formula_sum \"Sm4 U4 O17\"\n_cell_length_a 9.36074547\n_cell_length_b 9.360745469999998\n_cell_length_c 3.835323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.25612350000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sm Sm2 1.0 0.125567 0.874433 0.0 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm4 1.0 0.8744330000000001 0.125567 0.0 1.0000\n U U1 1.0 0.25022 0.25022 0.49999999999999994 1.0000\n U U2 1.0 0.380267 0.619733 0.0 1.0000\n U U3 1.0 0.6197329999999999 0.380267 0.0 1.0000\n U U4 1.0 0.74978 0.74978 0.49999999999999994 1.0000\n O O1 1.0 0.016043000000000016 0.24891700000000003 0.49999999999999994 1.0000\n O O2 1.0 0.9839570000000001 0.7510830000000001 0.49999999999999994 1.0000\n O O3 1.0 0.24760400000000002 0.49124 0.49999999999999994 1.0000\n O O4 1.0 0.14767 0.619011 0.0 1.0000\n O O5 1.0 0.49124000000000007 0.24760400000000002 0.49999999999999994 1.0000\n O O6 1.0 0.359018 0.359018 0.0 1.0000\n O O7 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O8 1.0 0.640982 0.640982 0.0 1.0000\n O O9 1.0 0.85233 0.380989 0.0 1.0000\n O O10 1.0 0.248917 0.016043000000000005 0.49999999999999994 1.0000\n O O11 1.0 0.380989 0.85233 0.0 1.0000\n O O12 1.0 0.135162 0.13516200000000003 0.0 1.0000\n O O13 1.0 0.752396 0.50876 0.49999999999999994 1.0000\n O O14 1.0 0.50876 0.752396 0.49999999999999994 1.0000\n O O15 1.0 0.8648380000000001 0.864838 0.0 1.0000\n O O16 1.0 0.7510829999999998 0.983957 0.49999999999999994 1.0000\n O O17 1.0 0.619011 0.14767 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4U4O17Co\n_chemical_formula_sum \"Sm4 U4 O17 Co1\"\n_cell_length_a 9.36074547\n_cell_length_b 9.360745469999998\n_cell_length_c 3.835323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.25612350000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Sm Sm2 1.0 0.125567 0.874433 0.0 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm4 1.0 0.8744330000000001 0.125567 0.0 1.0000\n U U1 1.0 0.25022 0.25022 0.49999999999999994 1.0000\n U U2 1.0 0.380267 0.619733 0.0 1.0000\n U U3 1.0 0.6197329999999999 0.380267 0.0 1.0000\n U U4 1.0 0.74978 0.74978 0.49999999999999994 1.0000\n O O1 1.0 0.016043000000000016 0.24891700000000003 0.49999999999999994 1.0000\n O O2 1.0 0.9839570000000001 0.7510830000000001 0.49999999999999994 1.0000\n O O3 1.0 0.24760400000000002 0.49124 0.49999999999999994 1.0000\n O O4 1.0 0.14767 0.619011 0.0 1.0000\n O O5 1.0 0.49124000000000007 0.24760400000000002 0.49999999999999994 1.0000\n O O6 1.0 0.359018 0.359018 0.0 1.0000\n O O7 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O8 1.0 0.640982 0.640982 0.0 1.0000\n O O9 1.0 0.85233 0.380989 0.0 1.0000\n O O10 1.0 0.248917 0.016043000000000005 0.49999999999999994 1.0000\n O O11 1.0 0.380989 0.85233 0.0 1.0000\n O O12 1.0 0.135162 0.13516200000000003 0.0 1.0000\n O O13 1.0 0.752396 0.50876 0.49999999999999994 1.0000\n O O14 1.0 0.50876 0.752396 0.49999999999999994 1.0000\n O O15 1.0 0.8648380000000001 0.864838 0.0 1.0000\n O O16 1.0 0.7510829999999998 0.983957 0.49999999999999994 1.0000\n O O17 1.0 0.619011 0.14767 0.0 1.0000\n Co Co1 1.0 0.46956963499999993 0.711933785 0.3475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "183eeac5-527d-4816-ba34-fda251995315", "mp_id": "mp-754915", "action_prompt": "Insert a Si atom in the line between atoms at indices 2 and 0, and the inserted atom must be 0.87 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Fe2O6\n_chemical_formula_sum \"Na2 Fe2 O6\"\n_cell_length_a 5.0819733\n_cell_length_b 5.081823\n_cell_length_c 6.02608011\n_cell_angle_alpha 65.06173316\n_cell_angle_beta 89.99959398000001\n_cell_angle_gamma 59.99876032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.639198 0.721605 0.91759 1.0000\n Na Na2 1.0 0.360788 0.278419 0.082389 1.0000\n Fe Fe1 1.0 0.8363479999999999 0.32729000000000025 0.509074 1.0000\n Fe Fe2 1.0 0.16365000000000005 0.672712 0.490918 1.0000\n O O1 1.0 0.4392520000000003 0.739 0.29849899999999996 1.0000\n O O2 1.0 0.17825399999999997 0.8592450000000001 0.7015119999999999 1.0000\n O O3 1.0 0.9625030000000001 0.476745 0.7015069999999999 1.0000\n O O4 1.0 0.03750300000000001 0.523244 0.298503 1.0000\n O O5 1.0 0.821749 0.14074500000000004 0.298497 1.0000\n O O6 1.0 0.560752 0.26099400000000006 0.7015119999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Fe2O6Si\n_chemical_formula_sum \"Na2 Fe2 O6 Si1\"\n_cell_length_a 5.0819733\n_cell_length_b 5.081823\n_cell_length_c 6.02608011\n_cell_angle_alpha 65.06173316\n_cell_angle_beta 89.99959398000001\n_cell_angle_gamma 59.99876032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.639198 0.721605 0.91759 1.0000\n Na Na2 1.0 0.360788 0.278419 0.082389 1.0000\n Fe Fe1 1.0 0.8363479999999999 0.32729000000000025 0.509074 1.0000\n Fe Fe2 1.0 0.16365000000000005 0.672712 0.490918 1.0000\n O O1 1.0 0.4392520000000003 0.739 0.29849899999999996 1.0000\n O O2 1.0 0.17825399999999997 0.8592450000000001 0.7015119999999999 1.0000\n O O3 1.0 0.9625030000000001 0.476745 0.7015069999999999 1.0000\n O O4 1.0 0.03750300000000001 0.523244 0.298503 1.0000\n O O5 1.0 0.821749 0.14074500000000004 0.298497 1.0000\n O O6 1.0 0.560752 0.26099400000000006 0.7015119999999999 1.0000\n Si Si1 1.0 0.789032 0.42192560000000023 0.60711784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03d77fe4-2f35-4e39-a9ef-9ad503ec07ec", "mp_id": "mp-1218036", "action_prompt": "Insert a N atom in the line between atoms at indices 6 and 5, and the inserted atom must be 0.99 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8VC4S8\n_chemical_formula_sum \"Ta8 V1 C4 S8\"\n_cell_length_a 9.39611043\n_cell_length_b 9.39611043\n_cell_length_c 9.39611066\n_cell_angle_alpha 41.33561769\n_cell_angle_beta 41.33561769\n_cell_angle_gamma 41.33562008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8775559999999993 0.8775560000000003 0.877556 1.0000\n Ta Ta2 1.0 0.8796369999999998 0.377743 0.377743 1.0000\n Ta Ta3 1.0 0.37774299999999994 0.879637 0.377743 1.0000\n Ta Ta4 1.0 0.377743 0.37774299999999994 0.879637 1.0000\n Ta Ta5 1.0 0.12244399999999998 0.12244399999999998 0.12244399999999998 1.0000\n Ta Ta6 1.0 0.12036300000000003 0.622257 0.622257 1.0000\n Ta Ta7 1.0 0.622257 0.120363 0.622257 1.0000\n Ta Ta8 1.0 0.6222570000000001 0.622257 0.12036299999999998 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C2 1.0 4.7263089675081925e-17 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n C C4 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.7254310000000002 0.7254310000000002 0.7254309999999999 1.0000\n S S2 1.0 0.7218679999999998 0.22510900000000006 0.22510899999999998 1.0000\n S S3 1.0 0.22510899999999998 0.721868 0.22510899999999998 1.0000\n S S4 1.0 0.22510899999999992 0.22510900000000003 0.721868 1.0000\n S S5 1.0 0.27456899999999995 0.27456900000000006 0.274569 1.0000\n S S6 1.0 0.27813200000000005 0.774891 0.774891 1.0000\n S S7 1.0 0.774891 0.2781320000000001 0.774891 1.0000\n S S8 1.0 0.7748909999999999 0.774891 0.278132 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8VC4S8N\n_chemical_formula_sum \"Ta8 V1 C4 S8 N1\"\n_cell_length_a 9.39611043\n_cell_length_b 9.39611043\n_cell_length_c 9.39611066\n_cell_angle_alpha 41.33561769\n_cell_angle_beta 41.33561769\n_cell_angle_gamma 41.33562008000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8775559999999993 0.8775560000000003 0.877556 1.0000\n Ta Ta2 1.0 0.8796369999999998 0.377743 0.377743 1.0000\n Ta Ta3 1.0 0.37774299999999994 0.879637 0.377743 1.0000\n Ta Ta4 1.0 0.377743 0.37774299999999994 0.879637 1.0000\n Ta Ta5 1.0 0.12244399999999998 0.12244399999999998 0.12244399999999998 1.0000\n Ta Ta6 1.0 0.12036300000000003 0.622257 0.622257 1.0000\n Ta Ta7 1.0 0.622257 0.120363 0.622257 1.0000\n Ta Ta8 1.0 0.6222570000000001 0.622257 0.12036299999999998 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C2 1.0 4.7263089675081925e-17 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n C C4 1.0 0.4999999999999999 0.0 0.0 1.0000\n S S1 1.0 0.7254310000000002 0.7254310000000002 0.7254309999999999 1.0000\n S S2 1.0 0.7218679999999998 0.22510900000000006 0.22510899999999998 1.0000\n S S3 1.0 0.22510899999999998 0.721868 0.22510899999999998 1.0000\n S S4 1.0 0.22510899999999992 0.22510900000000003 0.721868 1.0000\n S S5 1.0 0.27456899999999995 0.27456900000000006 0.274569 1.0000\n S S6 1.0 0.27813200000000005 0.774891 0.774891 1.0000\n S S7 1.0 0.774891 0.2781320000000001 0.774891 1.0000\n S S8 1.0 0.7748909999999999 0.774891 0.278132 1.0000\n N N1 1.0 0.4726925879999999 0.26992741200000003 0.622257 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6aed95b-a072-4dd4-990a-1c08e94fbe42", "mp_id": "mp-686085", "action_prompt": "Insert a Sb atom in the line between atoms at indices 3 and 12, and the inserted atom must be 18.29 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc13Cu13O33\n_chemical_formula_sum \"Sc13 Cu13 O33\"\n_cell_length_a 5.96404422\n_cell_length_b 5.96404422\n_cell_length_c 36.25867887\n_cell_angle_alpha 87.86782069\n_cell_angle_beta 87.86782069\n_cell_angle_gamma 33.365060500000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7233369999999998 0.7233370000000001 0.9608680000000002 1.0000\n Sc Sc2 1.0 0.18831 0.18831 0.8849130000000001 1.0000\n Sc Sc3 1.0 0.6721590000000001 0.672159 0.807204 1.0000\n Sc Sc4 1.0 0.10542299999999998 0.10542300000000002 0.73168 1.0000\n Sc Sc5 1.0 0.5945040000000001 0.5945039999999999 0.653508 1.0000\n Sc Sc6 1.0 0.02849199999999998 0.028491999999999983 0.5775490000000001 1.0000\n Sc Sc7 1.0 0.518186 0.518186 0.499357 1.0000\n Sc Sc8 1.0 0.9537059999999999 0.953706 0.423197 1.0000\n Sc Sc9 1.0 0.41847899999999993 0.418479 0.347607 1.0000\n Sc Sc10 1.0 0.901269 0.9012690000000001 0.27009 1.0000\n Sc Sc11 1.0 0.351267 0.351267 0.192776 1.0000\n Sc Sc12 1.0 0.8147359999999998 0.8147360000000001 0.114933 1.0000\n Sc Sc13 1.0 0.280345 0.280345 0.03686 1.0000\n Cu Cu1 1.0 0.9965599999999999 0.99656 0.003972 1.0000\n Cu Cu2 1.0 0.45574200000000004 0.455742 0.9208270000000001 1.0000\n Cu Cu3 1.0 0.9268290000000002 0.926829 0.845743 1.0000\n Cu Cu4 1.0 0.38111 0.38111 0.77329 1.0000\n Cu Cu5 1.0 0.8471669999999997 0.8471670000000002 0.690562 1.0000\n Cu Cu6 1.0 0.770462 0.770462 0.5364980000000001 1.0000\n Cu Cu7 1.0 0.30349000000000004 0.30349 0.618806 1.0000\n Cu Cu8 1.0 0.22833199999999998 0.228332 0.46481200000000006 1.0000\n Cu Cu9 1.0 0.6860940000000002 0.686094 0.382898 1.0000\n Cu Cu10 1.0 0.15549599999999997 0.155496 0.307737 1.0000\n Cu Cu11 1.0 0.6130419999999999 0.613042 0.232781 1.0000\n Cu Cu12 1.0 0.537567 0.537567 0.079364 1.0000\n Cu Cu13 1.0 0.07369600000000003 0.073696 0.156091 1.0000\n O O1 1.0 0.15687300000000004 0.156873 0.9916399999999999 1.0000\n O O2 1.0 0.614636 0.614636 0.9153670000000002 1.0000\n O O3 1.0 0.089059 0.08905900000000001 0.838094 1.0000\n O O4 1.0 0.2984229999999999 0.298423 0.9312840000000001 1.0000\n O O5 1.0 0.541456 0.541456 0.762449 1.0000\n O O6 1.0 0.766372 0.766372 0.8581990000000003 1.0000\n O O7 1.0 0.8734380000000002 0.873438 0.792651 1.0000\n O O8 1.0 0.009287999999999989 0.009288000000000003 0.684205 1.0000\n O O9 1.0 0.21912999999999996 0.21913 0.775278 1.0000\n O O10 1.0 0.4640810000000001 0.464081 0.608244 1.0000\n O O11 1.0 0.6877139999999999 0.687714 0.70409 1.0000\n O O12 1.0 0.795415 0.795415 0.637892 1.0000\n O O13 1.0 0.932659 0.932659 0.529935 1.0000\n O O14 1.0 0.1413810000000001 0.14138099999999995 0.621363 1.0000\n O O15 1.0 0.3892030000000001 0.389203 0.454001 1.0000\n O O16 1.0 0.6109459999999999 0.610946 0.549957 1.0000\n O O17 1.0 0.7199440000000001 0.719944 0.48365800000000003 1.0000\n O O18 1.0 0.8447499999999999 0.84475 0.377951 1.0000\n O O19 1.0 0.06601100000000007 0.06601099999999999 0.467013 1.0000\n O O20 1.0 0.317283 0.317283 0.301341 1.0000\n O O21 1.0 0.5292769999999999 0.529277 0.393503 1.0000\n O O22 1.0 0.7770579999999998 0.777058 0.22439499999999998 1.0000\n O O23 1.0 0.9964389999999997 0.9964390000000001 0.32118300000000005 1.0000\n O O24 1.0 0.10449999999999998 0.10450000000000001 0.256082 1.0000\n O O25 1.0 0.236347 0.236347 0.146171 1.0000\n O O26 1.0 0.449885 0.449885 0.240218 1.0000\n O O27 1.0 0.5696530000000002 0.569653 0.176932 1.0000\n O O28 1.0 0.7007269999999999 0.700727 0.068009 1.0000\n O O29 1.0 0.9107989999999999 0.9107990000000001 0.163061 1.0000\n O O30 1.0 0.03149300000000003 0.031493 0.098598 1.0000\n O O31 1.0 0.37362599999999996 0.373626 0.08538 1.0000\n O O32 1.0 0.48810299999999984 0.4881030000000001 0.01949 1.0000\n O O33 1.0 0.8338070000000002 0.833807 0.004995000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc13Cu13O33Sb\n_chemical_formula_sum \"Sc13 Cu13 O33 Sb1\"\n_cell_length_a 5.96404422\n_cell_length_b 5.96404422\n_cell_length_c 36.25867887\n_cell_angle_alpha 87.86782069\n_cell_angle_beta 87.86782069\n_cell_angle_gamma 33.365060500000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7233369999999998 0.7233370000000001 0.9608680000000002 1.0000\n Sc Sc2 1.0 0.18831 0.18831 0.8849130000000001 1.0000\n Sc Sc3 1.0 0.6721590000000001 0.672159 0.807204 1.0000\n Sc Sc4 1.0 0.10542299999999998 0.10542300000000002 0.73168 1.0000\n Sc Sc5 1.0 0.5945040000000001 0.5945039999999999 0.653508 1.0000\n Sc Sc6 1.0 0.02849199999999998 0.028491999999999983 0.5775490000000001 1.0000\n Sc Sc7 1.0 0.518186 0.518186 0.499357 1.0000\n Sc Sc8 1.0 0.9537059999999999 0.953706 0.423197 1.0000\n Sc Sc9 1.0 0.41847899999999993 0.418479 0.347607 1.0000\n Sc Sc10 1.0 0.901269 0.9012690000000001 0.27009 1.0000\n Sc Sc11 1.0 0.351267 0.351267 0.192776 1.0000\n Sc Sc12 1.0 0.8147359999999998 0.8147360000000001 0.114933 1.0000\n Sc Sc13 1.0 0.280345 0.280345 0.03686 1.0000\n Cu Cu1 1.0 0.9965599999999999 0.99656 0.003972 1.0000\n Cu Cu2 1.0 0.45574200000000004 0.455742 0.9208270000000001 1.0000\n Cu Cu3 1.0 0.9268290000000002 0.926829 0.845743 1.0000\n Cu Cu4 1.0 0.38111 0.38111 0.77329 1.0000\n Cu Cu5 1.0 0.8471669999999997 0.8471670000000002 0.690562 1.0000\n Cu Cu6 1.0 0.770462 0.770462 0.5364980000000001 1.0000\n Cu Cu7 1.0 0.30349000000000004 0.30349 0.618806 1.0000\n Cu Cu8 1.0 0.22833199999999998 0.228332 0.46481200000000006 1.0000\n Cu Cu9 1.0 0.6860940000000002 0.686094 0.382898 1.0000\n Cu Cu10 1.0 0.15549599999999997 0.155496 0.307737 1.0000\n Cu Cu11 1.0 0.6130419999999999 0.613042 0.232781 1.0000\n Cu Cu12 1.0 0.537567 0.537567 0.079364 1.0000\n Cu Cu13 1.0 0.07369600000000003 0.073696 0.156091 1.0000\n O O1 1.0 0.15687300000000004 0.156873 0.9916399999999999 1.0000\n O O2 1.0 0.614636 0.614636 0.9153670000000002 1.0000\n O O3 1.0 0.089059 0.08905900000000001 0.838094 1.0000\n O O4 1.0 0.2984229999999999 0.298423 0.9312840000000001 1.0000\n O O5 1.0 0.541456 0.541456 0.762449 1.0000\n O O6 1.0 0.766372 0.766372 0.8581990000000003 1.0000\n O O7 1.0 0.8734380000000002 0.873438 0.792651 1.0000\n O O8 1.0 0.009287999999999989 0.009288000000000003 0.684205 1.0000\n O O9 1.0 0.21912999999999996 0.21913 0.775278 1.0000\n O O10 1.0 0.4640810000000001 0.464081 0.608244 1.0000\n O O11 1.0 0.6877139999999999 0.687714 0.70409 1.0000\n O O12 1.0 0.795415 0.795415 0.637892 1.0000\n O O13 1.0 0.932659 0.932659 0.529935 1.0000\n O O14 1.0 0.1413810000000001 0.14138099999999995 0.621363 1.0000\n O O15 1.0 0.3892030000000001 0.389203 0.454001 1.0000\n O O16 1.0 0.6109459999999999 0.610946 0.549957 1.0000\n O O17 1.0 0.7199440000000001 0.719944 0.48365800000000003 1.0000\n O O18 1.0 0.8447499999999999 0.84475 0.377951 1.0000\n O O19 1.0 0.06601100000000007 0.06601099999999999 0.467013 1.0000\n O O20 1.0 0.317283 0.317283 0.301341 1.0000\n O O21 1.0 0.5292769999999999 0.529277 0.393503 1.0000\n O O22 1.0 0.7770579999999998 0.777058 0.22439499999999998 1.0000\n O O23 1.0 0.9964389999999997 0.9964390000000001 0.32118300000000005 1.0000\n O O24 1.0 0.10449999999999998 0.10450000000000001 0.256082 1.0000\n O O25 1.0 0.236347 0.236347 0.146171 1.0000\n O O26 1.0 0.449885 0.449885 0.240218 1.0000\n O O27 1.0 0.5696530000000002 0.569653 0.176932 1.0000\n O O28 1.0 0.7007269999999999 0.700727 0.068009 1.0000\n O O29 1.0 0.9107989999999999 0.9107990000000001 0.163061 1.0000\n O O30 1.0 0.03149300000000003 0.031493 0.098598 1.0000\n O O31 1.0 0.37362599999999996 0.373626 0.08538 1.0000\n O O32 1.0 0.48810299999999984 0.4881030000000001 0.01949 1.0000\n O O33 1.0 0.8338070000000002 0.833807 0.004995000000000001 1.0000\n Sb Sb1 1.0 0.23241637199999993 0.23241637200000004 0.22724068000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c61e122b-ceea-4509-80fe-735343f2f998", "mp_id": "mp-14734", "action_prompt": "Insert a Be atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.73 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4C4O4F12\n_chemical_formula_sum \"Cs4 C4 O4 F12\"\n_cell_length_a 7.69891576\n_cell_length_b 5.90645137\n_cell_length_c 9.42489971\n_cell_angle_alpha 89.27446189\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.65807298 0.26470467 0.18004806 1.0000\n Cs Cs2 1.0 0.15807297999999992 0.73529533 0.31995194 1.0000\n Cs Cs3 1.0 0.34192701999999997 0.73529533 0.81995194 1.0000\n Cs Cs4 1.0 0.8419270199999996 0.26470467 0.68004806 1.0000\n C C1 1.0 0.2952258999999998 0.26517436 0.5673952 1.0000\n C C2 1.0 0.7952259 0.73482564 0.9326047999999999 1.0000\n C C3 1.0 0.7047740999999997 0.73482564 0.43260479999999996 1.0000\n C C4 1.0 0.2047741 0.26517436 0.0673952 1.0000\n O O1 1.0 0.2934956799999999 0.43538248 0.08346320999999998 1.0000\n O O2 1.0 0.7065043199999996 0.5646175199999999 0.91653679 1.0000\n O O3 1.0 0.2065043199999999 0.43538248 0.58346321 1.0000\n O O4 1.0 0.79349568 0.5646175199999999 0.41653679 1.0000\n F F1 1.0 0.12003127 0.24053538 0.93526586 1.0000\n F F2 1.0 0.3799687299999998 0.24053538 0.43526585999999995 1.0000\n F F3 1.0 0.62003127 0.7594646199999999 0.56473414 1.0000\n F F4 1.0 0.8799687299999998 0.7594646199999999 0.06473414 1.0000\n F F5 1.0 0.29598234999999984 0.05210115 0.07979705 1.0000\n F F6 1.0 0.7959823499999996 0.94789885 0.42020295 1.0000\n F F7 1.0 0.70401765 0.94789885 0.92020295 1.0000\n F F8 1.0 0.20401764999999997 0.05210115 0.57979705 1.0000\n F F9 1.0 0.06671972999999996 0.22962974999999997 0.16611004 1.0000\n F F10 1.0 0.5667197299999996 0.7703702499999999 0.33388996 1.0000\n F F11 1.0 0.93328027 0.7703702499999999 0.83388996 1.0000\n F F12 1.0 0.43328026999999986 0.22962974999999997 0.6661100399999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4C4O4F12Be\n_chemical_formula_sum \"Cs4 C4 O4 F12 Be1\"\n_cell_length_a 7.69891576\n_cell_length_b 5.90645137\n_cell_length_c 9.42489971\n_cell_angle_alpha 89.27446189\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.65807298 0.26470467 0.18004806 1.0000\n Cs Cs2 1.0 0.15807297999999992 0.73529533 0.31995194 1.0000\n Cs Cs3 1.0 0.34192701999999997 0.73529533 0.81995194 1.0000\n Cs Cs4 1.0 0.8419270199999996 0.26470467 0.68004806 1.0000\n C C1 1.0 0.2952258999999998 0.26517436 0.5673952 1.0000\n C C2 1.0 0.7952259 0.73482564 0.9326047999999999 1.0000\n C C3 1.0 0.7047740999999997 0.73482564 0.43260479999999996 1.0000\n C C4 1.0 0.2047741 0.26517436 0.0673952 1.0000\n O O1 1.0 0.2934956799999999 0.43538248 0.08346320999999998 1.0000\n O O2 1.0 0.7065043199999996 0.5646175199999999 0.91653679 1.0000\n O O3 1.0 0.2065043199999999 0.43538248 0.58346321 1.0000\n O O4 1.0 0.79349568 0.5646175199999999 0.41653679 1.0000\n F F1 1.0 0.12003127 0.24053538 0.93526586 1.0000\n F F2 1.0 0.3799687299999998 0.24053538 0.43526585999999995 1.0000\n F F3 1.0 0.62003127 0.7594646199999999 0.56473414 1.0000\n F F4 1.0 0.8799687299999998 0.7594646199999999 0.06473414 1.0000\n F F5 1.0 0.29598234999999984 0.05210115 0.07979705 1.0000\n F F6 1.0 0.7959823499999996 0.94789885 0.42020295 1.0000\n F F7 1.0 0.70401765 0.94789885 0.92020295 1.0000\n F F8 1.0 0.20401764999999997 0.05210115 0.57979705 1.0000\n F F9 1.0 0.06671972999999996 0.22962974999999997 0.16611004 1.0000\n F F10 1.0 0.5667197299999996 0.7703702499999999 0.33388996 1.0000\n F F11 1.0 0.93328027 0.7703702499999999 0.83388996 1.0000\n F F12 1.0 0.43328026999999986 0.22962974999999997 0.6661100399999997 1.0000\n Be Be1 1.0 0.17997580527999993 0.51480859507 0.20150282894000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e212b1ad-64b3-4693-9548-3462dbcd55d2", "mp_id": "mp-755663", "action_prompt": "Insert a Na atom in the line between atoms at indices 10 and 14, and the inserted atom must be 3.42 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Pb4O14\n_chemical_formula_sum \"Ta4 Pb4 O14\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Pb4O14Na\n_chemical_formula_sum \"Ta4 Pb4 O14 Na1\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n Na Na1 1.0 0.6694717753999999 0.3305282246 0.8455161869999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71b41a83-5a09-41e2-af1e-6b10ff0431eb", "mp_id": "mp-21683", "action_prompt": "Insert a Zr atom in the line between atoms at indices 10 and 0, and the inserted atom must be 5.10 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural In2Ni21P6\n_chemical_formula_sum \"In2 Ni21 P6\"\n_cell_length_a 7.77586642\n_cell_length_b 7.77599951\n_cell_length_c 7.77597427\n_cell_angle_alpha 60.00484206\n_cell_angle_beta 60.00602950999999\n_cell_angle_gamma 60.00580611000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7500008799999996 0.75000743 0.7500050500000001 1.0000\n In In2 1.0 0.25000011 0.24999155 0.24999566 1.0000\n Ni Ni1 1.0 0.38487835999999964 0.8453851100000002 0.38486742000000007 1.0000\n Ni Ni2 1.0 0.38487840999999984 0.38487216999999996 0.84538078 1.0000\n Ni Ni3 1.0 0.3482057 0.9999923900000001 0.65180901 1.0000\n Ni Ni4 1.0 8.000000000206798e-07 0.34820192 0.65179456 1.0000\n Ni Ni5 1.0 0.15462088999999976 0.61512796 0.6151148 1.0000\n Ni Ni6 1.0 0.65180174 3.2300000000000013e-06 6.66e-06 1.0000\n Ni Ni7 1.0 0.84537904 0.38487862 0.38487457 1.0000\n Ni Ni8 1.0 0.6517952499999997 0.34819664 2.7700000000000006e-06 1.0000\n Ni Ni9 1.0 5.219999999985019e-06 0.34817547 2.15e-06 1.0000\n Ni Ni10 1.0 0.3481909200000002 0.6518141499999998 0.9999968 1.0000\n Ni Ni11 1.0 0.9999951599999995 0.9999934 0.34817966 1.0000\n Ni Ni12 1.0 0.61511883 0.15461385000000005 0.61512711 1.0000\n Ni Ni13 1.0 0.6518086099999999 0.99999367 0.34820175000000003 1.0000\n Ni Ni14 1.0 5.989999999987076e-06 0.65181664 9.34e-06 1.0000\n Ni Ni15 1.0 0.6151124699999999 0.6151356800000001 0.1546176 1.0000\n Ni Ni16 1.0 1.0299999999902169e-05 0.9999846000000002 1.4450000000000002e-05 1.0000\n Ni Ni17 1.0 0.9999974599999999 0.65181315 0.34819028 1.0000\n Ni Ni18 1.0 0.34818906999999993 0.99999333 0.99999517 1.0000\n Ni Ni19 1.0 2.5199999999759883e-06 3.400000000008443e-06 0.65181092 1.0000\n Ni Ni20 1.0 0.3848744 0.38487606999999996 0.38487414 1.0000\n Ni Ni21 1.0 0.6151205299999999 0.61513628 0.61512113 1.0000\n P P1 1.0 0.26187065999999964 0.26186497 0.73813774 1.0000\n P P2 1.0 0.26186847 0.73813519 0.26186624 1.0000\n P P3 1.0 0.7381400699999997 0.26186342 0.26186769 1.0000\n P P4 1.0 0.26186417000000006 0.73813518 0.73813664 1.0000\n P P5 1.0 0.73813305 0.2618626499999999 0.7381344800000001 1.0000\n P P6 1.0 0.7381309199999999 0.73813187 0.26186643 1.0000\n", "output": "data_image0\n_chemical_formula_structural In2Ni21P6Zr\n_chemical_formula_sum \"In2 Ni21 P6 Zr1\"\n_cell_length_a 7.77586642\n_cell_length_b 7.77599951\n_cell_length_c 7.77597427\n_cell_angle_alpha 60.00484206\n_cell_angle_beta 60.00602950999999\n_cell_angle_gamma 60.00580611000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7500008799999996 0.75000743 0.7500050500000001 1.0000\n In In2 1.0 0.25000011 0.24999155 0.24999566 1.0000\n Ni Ni1 1.0 0.38487835999999964 0.8453851100000002 0.38486742000000007 1.0000\n Ni Ni2 1.0 0.38487840999999984 0.38487216999999996 0.84538078 1.0000\n Ni Ni3 1.0 0.3482057 0.9999923900000001 0.65180901 1.0000\n Ni Ni4 1.0 8.000000000206798e-07 0.34820192 0.65179456 1.0000\n Ni Ni5 1.0 0.15462088999999976 0.61512796 0.6151148 1.0000\n Ni Ni6 1.0 0.65180174 3.2300000000000013e-06 6.66e-06 1.0000\n Ni Ni7 1.0 0.84537904 0.38487862 0.38487457 1.0000\n Ni Ni8 1.0 0.6517952499999997 0.34819664 2.7700000000000006e-06 1.0000\n Ni Ni9 1.0 5.219999999985019e-06 0.34817547 2.15e-06 1.0000\n Ni Ni10 1.0 0.3481909200000002 0.6518141499999998 0.9999968 1.0000\n Ni Ni11 1.0 0.9999951599999995 0.9999934 0.34817966 1.0000\n Ni Ni12 1.0 0.61511883 0.15461385000000005 0.61512711 1.0000\n Ni Ni13 1.0 0.6518086099999999 0.99999367 0.34820175000000003 1.0000\n Ni Ni14 1.0 5.989999999987076e-06 0.65181664 9.34e-06 1.0000\n Ni Ni15 1.0 0.6151124699999999 0.6151356800000001 0.1546176 1.0000\n Ni Ni16 1.0 1.0299999999902169e-05 0.9999846000000002 1.4450000000000002e-05 1.0000\n Ni Ni17 1.0 0.9999974599999999 0.65181315 0.34819028 1.0000\n Ni Ni18 1.0 0.34818906999999993 0.99999333 0.99999517 1.0000\n Ni Ni19 1.0 2.5199999999759883e-06 3.400000000008443e-06 0.65181092 1.0000\n Ni Ni20 1.0 0.3848744 0.38487606999999996 0.38487414 1.0000\n Ni Ni21 1.0 0.6151205299999999 0.61513628 0.61512113 1.0000\n P P1 1.0 0.26187065999999964 0.26186497 0.73813774 1.0000\n P P2 1.0 0.26186847 0.73813519 0.26186624 1.0000\n P P3 1.0 0.7381400699999997 0.26186342 0.26186769 1.0000\n P P4 1.0 0.26186417000000006 0.73813518 0.73813664 1.0000\n P P5 1.0 0.73813305 0.2618626499999999 0.7381344800000001 1.0000\n P P6 1.0 0.7381309199999999 0.73813187 0.26186643 1.0000\n Zr Zr1 1.0 0.31425340153999987 0.5165430612399999 0.31425336509999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54f80fe3-4851-49ee-bbaf-f472f08a14ba", "mp_id": "mp-1196179", "action_prompt": "Insert a Sr atom in the line between atoms at indices 6 and 47, and the inserted atom must be 3.90 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm16Cr8S32\n_chemical_formula_sum \"Tm16 Cr8 S32\"\n_cell_length_a 7.410917\n_cell_length_b 12.50779\n_cell_length_c 12.383987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.883693 0.56469 0.126986 1.0000\n Tm Tm2 1.0 0.116307 0.06469 0.873014 1.0000\n Tm Tm3 1.0 0.883693 0.06469 0.37301399999999996 1.0000\n Tm Tm4 1.0 0.116307 0.56469 0.626986 1.0000\n Tm Tm5 1.0 0.871087 0.734042 0.8659039999999999 1.0000\n Tm Tm6 1.0 0.128913 0.234042 0.134096 1.0000\n Tm Tm7 1.0 0.871087 0.234042 0.634096 1.0000\n Tm Tm8 1.0 0.128913 0.734042 0.365904 1.0000\n Tm Tm9 1.0 0.382885 0.9251330000000001 0.109656 1.0000\n Tm Tm10 1.0 0.617115 0.425133 0.890344 1.0000\n Tm Tm11 1.0 0.382885 0.425133 0.39034399999999997 1.0000\n Tm Tm12 1.0 0.617115 0.9251330000000001 0.609656 1.0000\n Tm Tm13 1.0 0.369988 0.72961 0.866387 1.0000\n Tm Tm14 1.0 0.630012 0.22961000000000004 0.133613 1.0000\n Tm Tm15 1.0 0.369988 0.22961000000000004 0.633613 1.0000\n Tm Tm16 1.0 0.630012 0.72961 0.36638699999999996 1.0000\n Cr Cr1 1.0 0.87419 0.930751 0.10831 1.0000\n Cr Cr2 1.0 0.12581 0.430751 0.89169 1.0000\n Cr Cr3 1.0 0.87419 0.430751 0.39169000000000004 1.0000\n Cr Cr4 1.0 0.12581 0.930751 0.60831 1.0000\n Cr Cr5 1.0 0.381673 0.561775 0.12431499999999998 1.0000\n Cr Cr6 1.0 0.618327 0.061775 0.8756849999999999 1.0000\n Cr Cr7 1.0 0.381673 0.061775 0.375685 1.0000\n Cr Cr8 1.0 0.618327 0.561775 0.624315 1.0000\n S S1 1.0 0.622567 0.878798 0.953433 1.0000\n S S2 1.0 0.37743300000000013 0.3787980000000001 0.046567 1.0000\n S S3 1.0 0.622567 0.3787980000000001 0.546567 1.0000\n S S4 1.0 0.37743300000000013 0.878798 0.4534329999999999 1.0000\n S S5 1.0 0.620209 0.617298 0.988492 1.0000\n S S6 1.0 0.379791 0.11729800000000001 0.011507999999999997 1.0000\n S S7 1.0 0.620209 0.11729800000000001 0.511508 1.0000\n S S8 1.0 0.379791 0.617298 0.488492 1.0000\n S S9 1.0 0.878481 0.761235 0.21117199999999997 1.0000\n S S10 1.0 0.121519 0.261235 0.788828 1.0000\n S S11 1.0 0.878481 0.261235 0.288828 1.0000\n S S12 1.0 0.121519 0.761235 0.711172 1.0000\n S S13 1.0 0.858364 0.512631 0.760263 1.0000\n S S14 1.0 0.141636 0.012631 0.239737 1.0000\n S S15 1.0 0.858364 0.012631 0.739737 1.0000\n S S16 1.0 0.141636 0.512631 0.260263 1.0000\n S S17 1.0 0.11630600000000002 0.869743 0.971808 1.0000\n S S18 1.0 0.883694 0.369743 0.028192 1.0000\n S S19 1.0 0.11630600000000002 0.369743 0.528192 1.0000\n S S20 1.0 0.883694 0.869743 0.471808 1.0000\n S S21 1.0 0.124574 0.606702 0.97369 1.0000\n S S22 1.0 0.875426 0.10670200000000003 0.026309999999999997 1.0000\n S S23 1.0 0.124574 0.10670200000000003 0.52631 1.0000\n S S24 1.0 0.875426 0.606702 0.47369 1.0000\n S S25 1.0 0.380253 0.736954 0.209955 1.0000\n S S26 1.0 0.619747 0.236954 0.790045 1.0000\n S S27 1.0 0.380253 0.236954 0.290045 1.0000\n S S28 1.0 0.619747 0.736954 0.7099550000000001 1.0000\n S S29 1.0 0.364056 0.513637 0.770384 1.0000\n S S30 1.0 0.635944 0.013637 0.229616 1.0000\n S S31 1.0 0.364056 0.013637 0.7296159999999999 1.0000\n S S32 1.0 0.635944 0.513637 0.270384 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm16Cr8S32Sr\n_chemical_formula_sum \"Tm16 Cr8 S32 Sr1\"\n_cell_length_a 7.410917\n_cell_length_b 12.50779\n_cell_length_c 12.383987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.883693 0.56469 0.126986 1.0000\n Tm Tm2 1.0 0.116307 0.06469 0.873014 1.0000\n Tm Tm3 1.0 0.883693 0.06469 0.37301399999999996 1.0000\n Tm Tm4 1.0 0.116307 0.56469 0.626986 1.0000\n Tm Tm5 1.0 0.871087 0.734042 0.8659039999999999 1.0000\n Tm Tm6 1.0 0.128913 0.234042 0.134096 1.0000\n Tm Tm7 1.0 0.871087 0.234042 0.634096 1.0000\n Tm Tm8 1.0 0.128913 0.734042 0.365904 1.0000\n Tm Tm9 1.0 0.382885 0.9251330000000001 0.109656 1.0000\n Tm Tm10 1.0 0.617115 0.425133 0.890344 1.0000\n Tm Tm11 1.0 0.382885 0.425133 0.39034399999999997 1.0000\n Tm Tm12 1.0 0.617115 0.9251330000000001 0.609656 1.0000\n Tm Tm13 1.0 0.369988 0.72961 0.866387 1.0000\n Tm Tm14 1.0 0.630012 0.22961000000000004 0.133613 1.0000\n Tm Tm15 1.0 0.369988 0.22961000000000004 0.633613 1.0000\n Tm Tm16 1.0 0.630012 0.72961 0.36638699999999996 1.0000\n Cr Cr1 1.0 0.87419 0.930751 0.10831 1.0000\n Cr Cr2 1.0 0.12581 0.430751 0.89169 1.0000\n Cr Cr3 1.0 0.87419 0.430751 0.39169000000000004 1.0000\n Cr Cr4 1.0 0.12581 0.930751 0.60831 1.0000\n Cr Cr5 1.0 0.381673 0.561775 0.12431499999999998 1.0000\n Cr Cr6 1.0 0.618327 0.061775 0.8756849999999999 1.0000\n Cr Cr7 1.0 0.381673 0.061775 0.375685 1.0000\n Cr Cr8 1.0 0.618327 0.561775 0.624315 1.0000\n S S1 1.0 0.622567 0.878798 0.953433 1.0000\n S S2 1.0 0.37743300000000013 0.3787980000000001 0.046567 1.0000\n S S3 1.0 0.622567 0.3787980000000001 0.546567 1.0000\n S S4 1.0 0.37743300000000013 0.878798 0.4534329999999999 1.0000\n S S5 1.0 0.620209 0.617298 0.988492 1.0000\n S S6 1.0 0.379791 0.11729800000000001 0.011507999999999997 1.0000\n S S7 1.0 0.620209 0.11729800000000001 0.511508 1.0000\n S S8 1.0 0.379791 0.617298 0.488492 1.0000\n S S9 1.0 0.878481 0.761235 0.21117199999999997 1.0000\n S S10 1.0 0.121519 0.261235 0.788828 1.0000\n S S11 1.0 0.878481 0.261235 0.288828 1.0000\n S S12 1.0 0.121519 0.761235 0.711172 1.0000\n S S13 1.0 0.858364 0.512631 0.760263 1.0000\n S S14 1.0 0.141636 0.012631 0.239737 1.0000\n S S15 1.0 0.858364 0.012631 0.739737 1.0000\n S S16 1.0 0.141636 0.512631 0.260263 1.0000\n S S17 1.0 0.11630600000000002 0.869743 0.971808 1.0000\n S S18 1.0 0.883694 0.369743 0.028192 1.0000\n S S19 1.0 0.11630600000000002 0.369743 0.528192 1.0000\n S S20 1.0 0.883694 0.869743 0.471808 1.0000\n S S21 1.0 0.124574 0.606702 0.97369 1.0000\n S S22 1.0 0.875426 0.10670200000000003 0.026309999999999997 1.0000\n S S23 1.0 0.124574 0.10670200000000003 0.52631 1.0000\n S S24 1.0 0.875426 0.606702 0.47369 1.0000\n S S25 1.0 0.380253 0.736954 0.209955 1.0000\n S S26 1.0 0.619747 0.236954 0.790045 1.0000\n S S27 1.0 0.380253 0.236954 0.290045 1.0000\n S S28 1.0 0.619747 0.736954 0.7099550000000001 1.0000\n S S29 1.0 0.364056 0.513637 0.770384 1.0000\n S S30 1.0 0.635944 0.013637 0.229616 1.0000\n S S31 1.0 0.364056 0.013637 0.7296159999999999 1.0000\n S S32 1.0 0.635944 0.513637 0.270384 1.0000\n Sr Sr1 1.0 0.8744236910000001 0.5206175399999999 0.510743786 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "351869f4-9c63-40b8-bf83-7d7cd4af3807", "mp_id": "mp-1221008", "action_prompt": "Insert a B atom in the line between atoms at indices 45 and 66, and the inserted atom must be 1.77 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd9Ni24Sn49\n_chemical_formula_sum \"Nd9 Ni24 Sn49\"\n_cell_length_a 10.40052865\n_cell_length_b 10.40052865\n_cell_length_c 17.11282481\n_cell_angle_alpha 89.88282626\n_cell_angle_beta 89.88282626\n_cell_angle_gamma 70.72407511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75046 0.249757 0.750406 1.0000\n Nd Nd2 1.0 0.24953999999999998 0.750243 0.24959399999999998 1.0000\n Nd Nd3 1.0 2.1349357556457604e-17 0.4999999999999999 0.0 1.0000\n Nd Nd4 1.0 0.4999999999999999 1.7669756615857493e-19 0.4999999999999999 1.0000\n Nd Nd5 1.0 2.1349357556457604e-17 0.4999999999999999 0.4999999999999999 1.0000\n Nd Nd6 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd7 1.0 0.24975699999999998 0.75046 0.750406 1.0000\n Nd Nd8 1.0 0.7502430000000001 0.24953999999999998 0.24959399999999998 1.0000\n Nd Nd9 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.7426299999999999 0.097168 0.579739 1.0000\n Ni Ni2 1.0 0.24272499999999997 0.598312 0.079182 1.0000\n Ni Ni3 1.0 0.757275 0.401688 0.9208179999999999 1.0000\n Ni Ni4 1.0 0.25737000000000004 0.9028319999999997 0.420261 1.0000\n Ni Ni5 1.0 0.09716800000000003 0.74263 0.579739 1.0000\n Ni Ni6 1.0 0.598312 0.242725 0.079182 1.0000\n Ni Ni7 1.0 0.40168799999999993 0.757275 0.9208179999999999 1.0000\n Ni Ni8 1.0 0.902832 0.25737 0.420261 1.0000\n Ni Ni9 1.0 0.679967 0.9982569999999998 0.8391659999999997 1.0000\n Ni Ni10 1.0 0.179176 0.49944999999999995 0.338692 1.0000\n Ni Ni11 1.0 0.820824 0.50055 0.661308 1.0000\n Ni Ni12 1.0 0.320033 0.0017430000000000002 0.16083399999999998 1.0000\n Ni Ni13 1.0 0.50055 0.820824 0.661308 1.0000\n Ni Ni14 1.0 0.0017429999999999974 0.320033 0.16083399999999998 1.0000\n Ni Ni15 1.0 0.998257 0.6799669999999999 0.8391659999999997 1.0000\n Ni Ni16 1.0 0.49945 0.179176 0.338692 1.0000\n Ni Ni17 1.0 0.239899 0.23989899999999997 0.919229 1.0000\n Ni Ni18 1.0 0.740761 0.740761 0.419291 1.0000\n Ni Ni19 1.0 0.259239 0.259239 0.580709 1.0000\n Ni Ni20 1.0 0.7601009999999999 0.760101 0.080771 1.0000\n Ni Ni21 1.0 0.41852300000000003 0.418523 0.740866 1.0000\n Ni Ni22 1.0 0.9181849999999999 0.918185 0.23974499999999999 1.0000\n Ni Ni23 1.0 0.08181500000000001 0.081815 0.760255 1.0000\n Ni Ni24 1.0 0.5814770000000001 0.581477 0.2591339999999999 1.0000\n Sn Sn1 1.0 0.504172 0.251569 0.622693 1.0000\n Sn Sn2 1.0 0.002847000000000015 0.740119 0.128802 1.0000\n Sn Sn3 1.0 0.997153 0.2598809999999999 0.871198 1.0000\n Sn Sn4 1.0 0.495828 0.748431 0.377307 1.0000\n Sn Sn5 1.0 0.251569 0.504172 0.622693 1.0000\n Sn Sn6 1.0 0.7401189999999999 0.0028469999999999993 0.128802 1.0000\n Sn Sn7 1.0 0.25988099999999986 0.997153 0.871198 1.0000\n Sn Sn8 1.0 0.748431 0.495828 0.377307 1.0000\n Sn Sn9 1.0 0.680638 0.189028 0.935326 1.0000\n Sn Sn10 1.0 0.19121000000000002 0.682744 0.436682 1.0000\n Sn Sn11 1.0 0.80879 0.317256 0.563318 1.0000\n Sn Sn12 1.0 0.319362 0.810972 0.06467399999999998 1.0000\n Sn Sn13 1.0 0.317256 0.80879 0.563318 1.0000\n Sn Sn14 1.0 0.810972 0.319362 0.06467399999999998 1.0000\n Sn Sn15 1.0 0.18902800000000006 0.6806379999999999 0.935326 1.0000\n Sn Sn16 1.0 0.682744 0.19120999999999996 0.436682 1.0000\n Sn Sn17 1.0 0.684247 0.684247 0.558762 1.0000\n Sn Sn18 1.0 0.193489 0.193489 0.062503 1.0000\n Sn Sn19 1.0 0.806511 0.806511 0.937497 1.0000\n Sn Sn20 1.0 0.31575300000000006 0.31575299999999995 0.441238 1.0000\n Sn Sn21 1.0 0.5594850000000001 0.5594849999999999 0.686235 1.0000\n Sn Sn22 1.0 0.06240299999999999 0.062403 0.192838 1.0000\n Sn Sn23 1.0 0.937597 0.937597 0.807162 1.0000\n Sn Sn24 1.0 0.440515 0.440515 0.313765 1.0000\n Sn Sn25 1.0 0.812276 0.555735 0.8149859999999999 1.0000\n Sn Sn26 1.0 0.313271 0.05687999999999999 0.315967 1.0000\n Sn Sn27 1.0 0.686729 0.9431199999999998 0.684033 1.0000\n Sn Sn28 1.0 0.187724 0.44426499999999997 0.185014 1.0000\n Sn Sn29 1.0 0.555735 0.812276 0.8149859999999999 1.0000\n Sn Sn30 1.0 0.05688 0.313271 0.315967 1.0000\n Sn Sn31 1.0 0.94312 0.686729 0.684033 1.0000\n Sn Sn32 1.0 0.44426499999999997 0.187724 0.185014 1.0000\n Sn Sn33 1.0 0.055203000000000016 0.316713 0.685175 1.0000\n Sn Sn34 1.0 0.554759 0.8175569999999999 0.186958 1.0000\n Sn Sn35 1.0 0.445241 0.182443 0.8130419999999998 1.0000\n Sn Sn36 1.0 0.9447969999999999 0.683287 0.314825 1.0000\n Sn Sn37 1.0 0.18244299999999997 0.445241 0.8130419999999998 1.0000\n Sn Sn38 1.0 0.6832870000000001 0.9447969999999999 0.314825 1.0000\n Sn Sn39 1.0 0.316713 0.055202999999999995 0.685175 1.0000\n Sn Sn40 1.0 0.817557 0.554759 0.186958 1.0000\n Sn Sn41 1.0 0.129671 0.129671 0.501764 1.0000\n Sn Sn42 1.0 0.6283690000000001 0.628369 0.0022809999999999996 1.0000\n Sn Sn43 1.0 0.37163100000000004 0.37163099999999993 0.9977189999999999 1.0000\n Sn Sn44 1.0 0.8703290000000001 0.8703289999999999 0.49823599999999996 1.0000\n Sn Sn45 1.0 0.001552 0.001552 0.630366 1.0000\n Sn Sn46 1.0 0.500767 0.500767 0.130717 1.0000\n Sn Sn47 1.0 0.4992329999999999 0.499233 0.869283 1.0000\n Sn Sn48 1.0 0.9984479999999999 0.998448 0.36963399999999996 1.0000\n Sn Sn49 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd9Ni24Sn49B\n_chemical_formula_sum \"Nd9 Ni24 Sn49 B1\"\n_cell_length_a 10.40052865\n_cell_length_b 10.40052865\n_cell_length_c 17.11282481\n_cell_angle_alpha 89.88282626\n_cell_angle_beta 89.88282626\n_cell_angle_gamma 70.72407511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75046 0.249757 0.750406 1.0000\n Nd Nd2 1.0 0.24953999999999998 0.750243 0.24959399999999998 1.0000\n Nd Nd3 1.0 2.1349357556457604e-17 0.4999999999999999 0.0 1.0000\n Nd Nd4 1.0 0.4999999999999999 1.7669756615857493e-19 0.4999999999999999 1.0000\n Nd Nd5 1.0 2.1349357556457604e-17 0.4999999999999999 0.4999999999999999 1.0000\n Nd Nd6 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd7 1.0 0.24975699999999998 0.75046 0.750406 1.0000\n Nd Nd8 1.0 0.7502430000000001 0.24953999999999998 0.24959399999999998 1.0000\n Nd Nd9 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.7426299999999999 0.097168 0.579739 1.0000\n Ni Ni2 1.0 0.24272499999999997 0.598312 0.079182 1.0000\n Ni Ni3 1.0 0.757275 0.401688 0.9208179999999999 1.0000\n Ni Ni4 1.0 0.25737000000000004 0.9028319999999997 0.420261 1.0000\n Ni Ni5 1.0 0.09716800000000003 0.74263 0.579739 1.0000\n Ni Ni6 1.0 0.598312 0.242725 0.079182 1.0000\n Ni Ni7 1.0 0.40168799999999993 0.757275 0.9208179999999999 1.0000\n Ni Ni8 1.0 0.902832 0.25737 0.420261 1.0000\n Ni Ni9 1.0 0.679967 0.9982569999999998 0.8391659999999997 1.0000\n Ni Ni10 1.0 0.179176 0.49944999999999995 0.338692 1.0000\n Ni Ni11 1.0 0.820824 0.50055 0.661308 1.0000\n Ni Ni12 1.0 0.320033 0.0017430000000000002 0.16083399999999998 1.0000\n Ni Ni13 1.0 0.50055 0.820824 0.661308 1.0000\n Ni Ni14 1.0 0.0017429999999999974 0.320033 0.16083399999999998 1.0000\n Ni Ni15 1.0 0.998257 0.6799669999999999 0.8391659999999997 1.0000\n Ni Ni16 1.0 0.49945 0.179176 0.338692 1.0000\n Ni Ni17 1.0 0.239899 0.23989899999999997 0.919229 1.0000\n Ni Ni18 1.0 0.740761 0.740761 0.419291 1.0000\n Ni Ni19 1.0 0.259239 0.259239 0.580709 1.0000\n Ni Ni20 1.0 0.7601009999999999 0.760101 0.080771 1.0000\n Ni Ni21 1.0 0.41852300000000003 0.418523 0.740866 1.0000\n Ni Ni22 1.0 0.9181849999999999 0.918185 0.23974499999999999 1.0000\n Ni Ni23 1.0 0.08181500000000001 0.081815 0.760255 1.0000\n Ni Ni24 1.0 0.5814770000000001 0.581477 0.2591339999999999 1.0000\n Sn Sn1 1.0 0.504172 0.251569 0.622693 1.0000\n Sn Sn2 1.0 0.002847000000000015 0.740119 0.128802 1.0000\n Sn Sn3 1.0 0.997153 0.2598809999999999 0.871198 1.0000\n Sn Sn4 1.0 0.495828 0.748431 0.377307 1.0000\n Sn Sn5 1.0 0.251569 0.504172 0.622693 1.0000\n Sn Sn6 1.0 0.7401189999999999 0.0028469999999999993 0.128802 1.0000\n Sn Sn7 1.0 0.25988099999999986 0.997153 0.871198 1.0000\n Sn Sn8 1.0 0.748431 0.495828 0.377307 1.0000\n Sn Sn9 1.0 0.680638 0.189028 0.935326 1.0000\n Sn Sn10 1.0 0.19121000000000002 0.682744 0.436682 1.0000\n Sn Sn11 1.0 0.80879 0.317256 0.563318 1.0000\n Sn Sn12 1.0 0.319362 0.810972 0.06467399999999998 1.0000\n Sn Sn13 1.0 0.317256 0.80879 0.563318 1.0000\n Sn Sn14 1.0 0.810972 0.319362 0.06467399999999998 1.0000\n Sn Sn15 1.0 0.18902800000000006 0.6806379999999999 0.935326 1.0000\n Sn Sn16 1.0 0.682744 0.19120999999999996 0.436682 1.0000\n Sn Sn17 1.0 0.684247 0.684247 0.558762 1.0000\n Sn Sn18 1.0 0.193489 0.193489 0.062503 1.0000\n Sn Sn19 1.0 0.806511 0.806511 0.937497 1.0000\n Sn Sn20 1.0 0.31575300000000006 0.31575299999999995 0.441238 1.0000\n Sn Sn21 1.0 0.5594850000000001 0.5594849999999999 0.686235 1.0000\n Sn Sn22 1.0 0.06240299999999999 0.062403 0.192838 1.0000\n Sn Sn23 1.0 0.937597 0.937597 0.807162 1.0000\n Sn Sn24 1.0 0.440515 0.440515 0.313765 1.0000\n Sn Sn25 1.0 0.812276 0.555735 0.8149859999999999 1.0000\n Sn Sn26 1.0 0.313271 0.05687999999999999 0.315967 1.0000\n Sn Sn27 1.0 0.686729 0.9431199999999998 0.684033 1.0000\n Sn Sn28 1.0 0.187724 0.44426499999999997 0.185014 1.0000\n Sn Sn29 1.0 0.555735 0.812276 0.8149859999999999 1.0000\n Sn Sn30 1.0 0.05688 0.313271 0.315967 1.0000\n Sn Sn31 1.0 0.94312 0.686729 0.684033 1.0000\n Sn Sn32 1.0 0.44426499999999997 0.187724 0.185014 1.0000\n Sn Sn33 1.0 0.055203000000000016 0.316713 0.685175 1.0000\n Sn Sn34 1.0 0.554759 0.8175569999999999 0.186958 1.0000\n Sn Sn35 1.0 0.445241 0.182443 0.8130419999999998 1.0000\n Sn Sn36 1.0 0.9447969999999999 0.683287 0.314825 1.0000\n Sn Sn37 1.0 0.18244299999999997 0.445241 0.8130419999999998 1.0000\n Sn Sn38 1.0 0.6832870000000001 0.9447969999999999 0.314825 1.0000\n Sn Sn39 1.0 0.316713 0.055202999999999995 0.685175 1.0000\n Sn Sn40 1.0 0.817557 0.554759 0.186958 1.0000\n Sn Sn41 1.0 0.129671 0.129671 0.501764 1.0000\n Sn Sn42 1.0 0.6283690000000001 0.628369 0.0022809999999999996 1.0000\n Sn Sn43 1.0 0.37163100000000004 0.37163099999999993 0.9977189999999999 1.0000\n Sn Sn44 1.0 0.8703290000000001 0.8703289999999999 0.49823599999999996 1.0000\n Sn Sn45 1.0 0.001552 0.001552 0.630366 1.0000\n Sn Sn46 1.0 0.500767 0.500767 0.130717 1.0000\n Sn Sn47 1.0 0.4992329999999999 0.499233 0.869283 1.0000\n Sn Sn48 1.0 0.9984479999999999 0.998448 0.36963399999999996 1.0000\n Sn Sn49 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n B B1 1.0 0.378294271 0.8110431189999999 0.46659347999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a1c8b3c-d332-45cd-a3c5-e7481ee71f55", "mp_id": "mp-1182799", "action_prompt": "Insert a W atom in the line between atoms at indices 24 and 2, and the inserted atom must be 2.64 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Si4H8O16\n_chemical_formula_sum \"Ca4 Si4 H8 O16\"\n_cell_length_a 11.8266484\n_cell_length_b 9.86852666\n_cell_length_c 15.19174507\n_cell_angle_alpha 51.09540739000001\n_cell_angle_beta 40.49250019\n_cell_angle_gamma 88.41209242000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.46084 0.16781199999999996 0.12376100000000001 1.0000\n Ca Ca2 1.0 0.16781199999999993 0.46084 0.24758800000000003 1.0000\n Ca Ca3 1.0 0.1262389999999999 0.0024120000000000005 0.78916 1.0000\n Ca Ca4 1.0 0.0024119999999999884 0.12623899999999996 0.082188 1.0000\n Si Si1 1.0 0.18828100000000003 0.541736 0.518924 1.0000\n Si Si2 1.0 0.541736 0.18828099999999998 0.751059 1.0000\n Si Si3 1.0 0.731076 0.4989410000000001 0.061719 1.0000\n Si Si4 1.0 0.49894099999999997 0.731076 0.708264 1.0000\n H H1 1.0 0.7109409999999999 0.3707969999999998 0.40499800000000014 1.0000\n H H2 1.0 0.370797 0.7109409999999999 0.513265 1.0000\n H H3 1.0 0.8450019999999999 0.7367350000000001 0.539059 1.0000\n H H4 1.0 0.7367349999999999 0.845002 0.879203 1.0000\n H H5 1.0 0.3116059999999999 0.7735390000000001 0.607222 1.0000\n H H6 1.0 0.7735389999999999 0.311606 0.307632 1.0000\n H H7 1.0 0.6427780000000001 0.9423679999999999 0.938394 1.0000\n H H8 1.0 0.9423679999999998 0.6427779999999998 0.47646100000000013 1.0000\n O O1 1.0 0.870958 0.870958 0.129042 1.0000\n O O2 1.0 0.12095799999999998 0.12095799999999997 0.379042 1.0000\n O O3 1.0 0.04878900000000002 0.56807 0.658699 1.0000\n O O4 1.0 0.56807 0.04878899999999993 0.724441 1.0000\n O O5 1.0 0.591301 0.525559 0.20121100000000003 1.0000\n O O6 1.0 0.5255589999999999 0.5913010000000001 0.68193 1.0000\n O O7 1.0 0.560954 0.951491 0.076027 1.0000\n O O8 1.0 0.9514909999999998 0.5609540000000002 0.411527 1.0000\n O O9 1.0 0.17397300000000004 0.838473 0.689046 1.0000\n O O10 1.0 0.838473 0.17397300000000002 0.298509 1.0000\n O O11 1.0 0.399581 0.730844 0.552144 1.0000\n O O12 1.0 0.7308439999999999 0.39958099999999996 0.317431 1.0000\n O O13 1.0 0.6978559999999998 0.9325690000000002 0.850419 1.0000\n O O14 1.0 0.9325690000000001 0.6978560000000001 0.519156 1.0000\n O O15 1.0 0.25715999999999994 0.25716000000000006 0.74284 1.0000\n O O16 1.0 0.50716 0.5071600000000002 0.99284 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Si4H8O16W\n_chemical_formula_sum \"Ca4 Si4 H8 O16 W1\"\n_cell_length_a 11.8266484\n_cell_length_b 9.86852666\n_cell_length_c 15.19174507\n_cell_angle_alpha 51.09540739000001\n_cell_angle_beta 40.49250019\n_cell_angle_gamma 88.41209242000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.46084 0.16781199999999996 0.12376100000000001 1.0000\n Ca Ca2 1.0 0.16781199999999993 0.46084 0.24758800000000003 1.0000\n Ca Ca3 1.0 0.1262389999999999 0.0024120000000000005 0.78916 1.0000\n Ca Ca4 1.0 0.0024119999999999884 0.12623899999999996 0.082188 1.0000\n Si Si1 1.0 0.18828100000000003 0.541736 0.518924 1.0000\n Si Si2 1.0 0.541736 0.18828099999999998 0.751059 1.0000\n Si Si3 1.0 0.731076 0.4989410000000001 0.061719 1.0000\n Si Si4 1.0 0.49894099999999997 0.731076 0.708264 1.0000\n H H1 1.0 0.7109409999999999 0.3707969999999998 0.40499800000000014 1.0000\n H H2 1.0 0.370797 0.7109409999999999 0.513265 1.0000\n H H3 1.0 0.8450019999999999 0.7367350000000001 0.539059 1.0000\n H H4 1.0 0.7367349999999999 0.845002 0.879203 1.0000\n H H5 1.0 0.3116059999999999 0.7735390000000001 0.607222 1.0000\n H H6 1.0 0.7735389999999999 0.311606 0.307632 1.0000\n H H7 1.0 0.6427780000000001 0.9423679999999999 0.938394 1.0000\n H H8 1.0 0.9423679999999998 0.6427779999999998 0.47646100000000013 1.0000\n O O1 1.0 0.870958 0.870958 0.129042 1.0000\n O O2 1.0 0.12095799999999998 0.12095799999999997 0.379042 1.0000\n O O3 1.0 0.04878900000000002 0.56807 0.658699 1.0000\n O O4 1.0 0.56807 0.04878899999999993 0.724441 1.0000\n O O5 1.0 0.591301 0.525559 0.20121100000000003 1.0000\n O O6 1.0 0.5255589999999999 0.5913010000000001 0.68193 1.0000\n O O7 1.0 0.560954 0.951491 0.076027 1.0000\n O O8 1.0 0.9514909999999998 0.5609540000000002 0.411527 1.0000\n O O9 1.0 0.17397300000000004 0.838473 0.689046 1.0000\n O O10 1.0 0.838473 0.17397300000000002 0.298509 1.0000\n O O11 1.0 0.399581 0.730844 0.552144 1.0000\n O O12 1.0 0.7308439999999999 0.39958099999999996 0.317431 1.0000\n O O13 1.0 0.6978559999999998 0.9325690000000002 0.850419 1.0000\n O O14 1.0 0.9325690000000001 0.6978560000000001 0.519156 1.0000\n O O15 1.0 0.25715999999999994 0.25716000000000006 0.74284 1.0000\n O O16 1.0 0.50716 0.5071600000000002 0.99284 1.0000\n W W1 1.0 0.15678876000000008 0.5374910399999999 0.72508704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c2403e9-fac8-42e5-aa35-59e604de8781", "mp_id": "mp-1027815", "action_prompt": "Insert a Mg atom in the line between atoms at indices 6 and 1, and the inserted atom must be 4.05 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Co\n_chemical_formula_sum \"K1 Mg14 Co1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14CoMg\n_chemical_formula_sum \"K1 Mg15 Co1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n Mg Mg15 1.0 0.32834917782000006 0.83128480228 0.2945 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "914bc2e9-88c6-4b11-a7a5-386e64f87a0b", "mp_id": "mp-8762", "action_prompt": "Insert a Cl atom in the line between atoms at indices 14 and 18, and the inserted atom must be 4.08 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8S8O4\n_chemical_formula_sum \"Er8 S8 O4\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8S8O4Cl\n_chemical_formula_sum \"Er8 S8 O4 Cl1\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n Cl Cl1 1.0 0.31043246944999997 0.43133259895000003 0.49208215899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5a3abc2-e689-435b-b21e-ecbddc3b4242", "mp_id": "mp-1188640", "action_prompt": "Insert a Yb atom in the line between atoms at indices 16 and 8, and the inserted atom must be 2.62 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr10Sn6As2\n_chemical_formula_sum \"Zr10 Sn6 As2\"\n_cell_length_a 8.66441951\n_cell_length_b 8.66441951\n_cell_length_c 5.95940015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.33333300000000016 0.0 1.0000\n Zr Zr2 1.0 0.3333329999999999 0.6666670000000001 0.0 1.0000\n Zr Zr3 1.0 0.3333329999999999 0.6666670000000001 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.666667 0.33333300000000016 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.73974416 0.7397441600000003 0.75 1.0000\n Zr Zr6 1.0 0.26025584 0.0 0.75 1.0000\n Zr Zr7 1.0 0.0 0.26025584 0.75 1.0000\n Zr Zr8 1.0 0.26025584 0.26025584 0.25 1.0000\n Zr Zr9 1.0 0.73974416 0.0 0.25 1.0000\n Zr Zr10 1.0 1.537630568340507e-16 0.7397441600000003 0.25 1.0000\n Sn Sn1 1.0 0.39603100999999996 0.3960310100000002 0.75 1.0000\n Sn Sn2 1.0 0.6039689899999997 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.60396899 0.75 1.0000\n Sn Sn4 1.0 0.6039689899999997 0.60396899 0.25 1.0000\n Sn Sn5 1.0 0.39603100999999996 0.0 0.25 1.0000\n Sn Sn6 1.0 7.688152841702535e-17 0.3960310100000002 0.25 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n As As2 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr10Sn6As2Yb\n_chemical_formula_sum \"Zr10 Sn6 As2 Yb1\"\n_cell_length_a 8.66441951\n_cell_length_b 8.66441951\n_cell_length_c 5.95940015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.33333300000000016 0.0 1.0000\n Zr Zr2 1.0 0.3333329999999999 0.6666670000000001 0.0 1.0000\n Zr Zr3 1.0 0.3333329999999999 0.6666670000000001 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.666667 0.33333300000000016 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.73974416 0.7397441600000003 0.75 1.0000\n Zr Zr6 1.0 0.26025584 0.0 0.75 1.0000\n Zr Zr7 1.0 0.0 0.26025584 0.75 1.0000\n Zr Zr8 1.0 0.26025584 0.26025584 0.25 1.0000\n Zr Zr9 1.0 0.73974416 0.0 0.25 1.0000\n Zr Zr10 1.0 1.537630568340507e-16 0.7397441600000003 0.25 1.0000\n Sn Sn1 1.0 0.39603100999999996 0.3960310100000002 0.75 1.0000\n Sn Sn2 1.0 0.6039689899999997 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.60396899 0.75 1.0000\n Sn Sn4 1.0 0.6039689899999997 0.60396899 0.25 1.0000\n Sn Sn5 1.0 0.39603100999999996 0.0 0.25 1.0000\n Sn Sn6 1.0 7.688152841702535e-17 0.3960310100000002 0.25 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n As As2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Yb Yb1 1.0 0.29441817568 0.0 0.0995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92f27360-67a5-4bbd-ab0e-054b744d4b46", "mp_id": "mp-887412", "action_prompt": "Insert a Mn atom in the line between atoms at indices 66 and 13, and the inserted atom must be 2.46 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48\"\n_cell_length_a 8.7929821\n_cell_length_b 8.7929821\n_cell_length_c 14.49430022\n_cell_angle_alpha 73.87592186\n_cell_angle_beta 73.87592186\n_cell_angle_gamma 60.64011866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8578419999999999 0.234185 0.761511 1.0000\n Li Li2 1.0 0.5030149999999999 0.24579700000000002 0.873285 1.0000\n Li Li3 1.0 0.7658150000000001 0.142158 0.238489 1.0000\n Li Li4 1.0 0.24896600000000016 0.998596 0.6248109999999999 1.0000\n Li Li5 1.0 0.6418689999999997 0.7646420000000002 0.488494 1.0000\n Li Li6 1.0 0.7366530000000001 0.857857 0.010686 1.0000\n Li Li7 1.0 0.2633849999999999 0.6407029999999997 0.736403 1.0000\n Li Li8 1.0 0.3592970000000001 0.7366149999999999 0.263597 1.0000\n Li Li9 1.0 0.7542030000000002 0.4969849999999997 0.126715 1.0000\n Li Li10 1.0 0.0014040000000000062 0.751034 0.375189 1.0000\n Li Li11 1.0 0.23535800000000007 0.358131 0.511506 1.0000\n Li Li12 1.0 0.142143 0.263347 0.989314 1.0000\n Mn Mn1 1.0 0.677573 0.4227129999999999 0.340463 1.0000\n Mn Mn2 1.0 0.5772869999999998 0.3224269999999999 0.659537 1.0000\n V V1 1.0 0.42483799999999994 0.180882 0.087924 1.0000\n V V2 1.0 0.31673300000000004 0.07815200000000001 0.411713 1.0000\n V V3 1.0 0.9218479999999998 0.683267 0.5882870000000001 1.0000\n V V4 1.0 0.1824560000000002 0.9218789999999999 0.837855 1.0000\n V V5 1.0 0.8191179999999997 0.575162 0.912076 1.0000\n V V6 1.0 0.07812100000000011 0.8175439999999998 0.162145 1.0000\n P P1 1.0 0.867838 0.917583 0.758502 1.0000\n P P2 1.0 0.631532 0.084558 0.494378 1.0000\n P P3 1.0 0.827186 0.172814 0.0 1.0000\n P P4 1.0 0.08241699999999995 0.13216200000000003 0.241498 1.0000\n P P5 1.0 0.6740650000000001 0.8243939999999998 0.250802 1.0000\n P P6 1.0 0.58147 0.631206 0.74185 1.0000\n P P7 1.0 0.419772 0.866887 0.006409 1.0000\n P P8 1.0 0.3181849999999997 0.681815 0.49999999999999994 1.0000\n P P9 1.0 0.9154420000000001 0.368468 0.505622 1.0000\n P P10 1.0 0.17560599999999998 0.32593500000000003 0.749198 1.0000\n P P11 1.0 0.368794 0.41853 0.25815 1.0000\n P P12 1.0 0.13311300000000012 0.5802279999999997 0.993591 1.0000\n O O1 1.0 0.7183970000000001 0.10577499999999998 0.767217 1.0000\n O O2 1.0 0.615387 0.16522199999999998 0.579033 1.0000\n O O3 1.0 0.6696779999999999 0.19332600000000003 0.394745 1.0000\n O O4 1.0 0.838817 0.7995729999999999 0.856236 1.0000\n O O5 1.0 0.880246 0.8412430000000001 0.672736 1.0000\n O O6 1.0 0.19202000000000002 0.141914 0.74665 1.0000\n O O7 1.0 0.898598 0.052526 0.093804 1.0000\n O O8 1.0 0.452356 0.07425 0.509845 1.0000\n O O9 1.0 0.947474 0.10140200000000003 0.906196 1.0000\n O O10 1.0 0.106839 0.219127 0.509962 1.0000\n O O11 1.0 0.7808730000000002 0.8931609999999998 0.490037 1.0000\n O O12 1.0 0.6439099999999998 0.18862899999999996 0.996835 1.0000\n O O13 1.0 0.8580859999999998 0.8079799999999996 0.25335 1.0000\n O O14 1.0 0.1587569999999999 0.11975400000000001 0.32726399999999994 1.0000\n O O15 1.0 0.6596769999999995 0.610456 0.828022 1.0000\n O O16 1.0 0.5540130000000001 0.8978819999999998 0.34431 1.0000\n O O17 1.0 0.20042700000000002 0.1611829999999999 0.143764 1.0000\n O O18 1.0 0.39055600000000007 0.781352 0.737777 1.0000\n O O19 1.0 0.603254 0.944991 0.156582 1.0000\n O O20 1.0 0.693212 0.666298 0.643544 1.0000\n O O21 1.0 0.048390999999999844 0.9271930000000002 0.740435 1.0000\n O O22 1.0 0.43299299999999985 0.04474799999999997 0.989603 1.0000\n O O23 1.0 0.30294400000000005 0.865215 0.503547 1.0000\n O O24 1.0 0.92575 0.547644 0.490155 1.0000\n O O25 1.0 0.07280700000000001 0.9516090000000001 0.259565 1.0000\n O O26 1.0 0.685406 0.642768 0.247705 1.0000\n O O27 1.0 0.5706690000000001 0.45095100000000005 0.75592 1.0000\n O O28 1.0 0.9552519999999999 0.567007 0.010397 1.0000\n O O29 1.0 0.30777600000000005 0.832266 0.105141 1.0000\n O O30 1.0 0.38725200000000004 0.563013 0.594073 1.0000\n O O31 1.0 0.6106639999999998 0.715089 0.011149 1.0000\n O O32 1.0 0.8066740000000002 0.33032199999999995 0.6052549999999999 1.0000\n O O33 1.0 0.436987 0.6127479999999997 0.405927 1.0000\n O O34 1.0 0.3403139999999999 0.8829060000000001 0.92144 1.0000\n O O35 1.0 0.834778 0.384613 0.420967 1.0000\n O O36 1.0 0.134785 0.697056 0.496453 1.0000\n O O37 1.0 0.3572319999999998 0.31459400000000004 0.752295 1.0000\n O O38 1.0 0.218648 0.609444 0.262223 1.0000\n O O39 1.0 0.894225 0.281603 0.232783 1.0000\n O O40 1.0 0.05500899999999998 0.396746 0.843418 1.0000\n O O41 1.0 0.549049 0.429331 0.24408 1.0000\n O O42 1.0 0.10211799999999994 0.445987 0.65569 1.0000\n O O43 1.0 0.8113709999999998 0.35609 0.003165 1.0000\n O O44 1.0 0.117094 0.659686 0.07856 1.0000\n O O45 1.0 0.16773399999999994 0.6922240000000001 0.894859 1.0000\n O O46 1.0 0.333702 0.30678800000000006 0.35645599999999994 1.0000\n O O47 1.0 0.38954399999999995 0.34032300000000004 0.17197799999999996 1.0000\n O O48 1.0 0.28491099999999997 0.38933599999999996 0.988851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48Mn\n_chemical_formula_sum \"Li12 Mn3 V6 P12 O48\"\n_cell_length_a 8.7929821\n_cell_length_b 8.7929821\n_cell_length_c 14.49430022\n_cell_angle_alpha 73.87592186\n_cell_angle_beta 73.87592186\n_cell_angle_gamma 60.64011866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8578419999999999 0.234185 0.761511 1.0000\n Li Li2 1.0 0.5030149999999999 0.24579700000000002 0.873285 1.0000\n Li Li3 1.0 0.7658150000000001 0.142158 0.238489 1.0000\n Li Li4 1.0 0.24896600000000016 0.998596 0.6248109999999999 1.0000\n Li Li5 1.0 0.6418689999999997 0.7646420000000002 0.488494 1.0000\n Li Li6 1.0 0.7366530000000001 0.857857 0.010686 1.0000\n Li Li7 1.0 0.2633849999999999 0.6407029999999997 0.736403 1.0000\n Li Li8 1.0 0.3592970000000001 0.7366149999999999 0.263597 1.0000\n Li Li9 1.0 0.7542030000000002 0.4969849999999997 0.126715 1.0000\n Li Li10 1.0 0.0014040000000000062 0.751034 0.375189 1.0000\n Li Li11 1.0 0.23535800000000007 0.358131 0.511506 1.0000\n Li Li12 1.0 0.142143 0.263347 0.989314 1.0000\n Mn Mn1 1.0 0.677573 0.4227129999999999 0.340463 1.0000\n Mn Mn2 1.0 0.5772869999999998 0.3224269999999999 0.659537 1.0000\n V V1 1.0 0.42483799999999994 0.180882 0.087924 1.0000\n V V2 1.0 0.31673300000000004 0.07815200000000001 0.411713 1.0000\n V V3 1.0 0.9218479999999998 0.683267 0.5882870000000001 1.0000\n V V4 1.0 0.1824560000000002 0.9218789999999999 0.837855 1.0000\n V V5 1.0 0.8191179999999997 0.575162 0.912076 1.0000\n V V6 1.0 0.07812100000000011 0.8175439999999998 0.162145 1.0000\n P P1 1.0 0.867838 0.917583 0.758502 1.0000\n P P2 1.0 0.631532 0.084558 0.494378 1.0000\n P P3 1.0 0.827186 0.172814 0.0 1.0000\n P P4 1.0 0.08241699999999995 0.13216200000000003 0.241498 1.0000\n P P5 1.0 0.6740650000000001 0.8243939999999998 0.250802 1.0000\n P P6 1.0 0.58147 0.631206 0.74185 1.0000\n P P7 1.0 0.419772 0.866887 0.006409 1.0000\n P P8 1.0 0.3181849999999997 0.681815 0.49999999999999994 1.0000\n P P9 1.0 0.9154420000000001 0.368468 0.505622 1.0000\n P P10 1.0 0.17560599999999998 0.32593500000000003 0.749198 1.0000\n P P11 1.0 0.368794 0.41853 0.25815 1.0000\n P P12 1.0 0.13311300000000012 0.5802279999999997 0.993591 1.0000\n O O1 1.0 0.7183970000000001 0.10577499999999998 0.767217 1.0000\n O O2 1.0 0.615387 0.16522199999999998 0.579033 1.0000\n O O3 1.0 0.6696779999999999 0.19332600000000003 0.394745 1.0000\n O O4 1.0 0.838817 0.7995729999999999 0.856236 1.0000\n O O5 1.0 0.880246 0.8412430000000001 0.672736 1.0000\n O O6 1.0 0.19202000000000002 0.141914 0.74665 1.0000\n O O7 1.0 0.898598 0.052526 0.093804 1.0000\n O O8 1.0 0.452356 0.07425 0.509845 1.0000\n O O9 1.0 0.947474 0.10140200000000003 0.906196 1.0000\n O O10 1.0 0.106839 0.219127 0.509962 1.0000\n O O11 1.0 0.7808730000000002 0.8931609999999998 0.490037 1.0000\n O O12 1.0 0.6439099999999998 0.18862899999999996 0.996835 1.0000\n O O13 1.0 0.8580859999999998 0.8079799999999996 0.25335 1.0000\n O O14 1.0 0.1587569999999999 0.11975400000000001 0.32726399999999994 1.0000\n O O15 1.0 0.6596769999999995 0.610456 0.828022 1.0000\n O O16 1.0 0.5540130000000001 0.8978819999999998 0.34431 1.0000\n O O17 1.0 0.20042700000000002 0.1611829999999999 0.143764 1.0000\n O O18 1.0 0.39055600000000007 0.781352 0.737777 1.0000\n O O19 1.0 0.603254 0.944991 0.156582 1.0000\n O O20 1.0 0.693212 0.666298 0.643544 1.0000\n O O21 1.0 0.048390999999999844 0.9271930000000002 0.740435 1.0000\n O O22 1.0 0.43299299999999985 0.04474799999999997 0.989603 1.0000\n O O23 1.0 0.30294400000000005 0.865215 0.503547 1.0000\n O O24 1.0 0.92575 0.547644 0.490155 1.0000\n O O25 1.0 0.07280700000000001 0.9516090000000001 0.259565 1.0000\n O O26 1.0 0.685406 0.642768 0.247705 1.0000\n O O27 1.0 0.5706690000000001 0.45095100000000005 0.75592 1.0000\n O O28 1.0 0.9552519999999999 0.567007 0.010397 1.0000\n O O29 1.0 0.30777600000000005 0.832266 0.105141 1.0000\n O O30 1.0 0.38725200000000004 0.563013 0.594073 1.0000\n O O31 1.0 0.6106639999999998 0.715089 0.011149 1.0000\n O O32 1.0 0.8066740000000002 0.33032199999999995 0.6052549999999999 1.0000\n O O33 1.0 0.436987 0.6127479999999997 0.405927 1.0000\n O O34 1.0 0.3403139999999999 0.8829060000000001 0.92144 1.0000\n O O35 1.0 0.834778 0.384613 0.420967 1.0000\n O O36 1.0 0.134785 0.697056 0.496453 1.0000\n O O37 1.0 0.3572319999999998 0.31459400000000004 0.752295 1.0000\n O O38 1.0 0.218648 0.609444 0.262223 1.0000\n O O39 1.0 0.894225 0.281603 0.232783 1.0000\n O O40 1.0 0.05500899999999998 0.396746 0.843418 1.0000\n O O41 1.0 0.549049 0.429331 0.24408 1.0000\n O O42 1.0 0.10211799999999994 0.445987 0.65569 1.0000\n O O43 1.0 0.8113709999999998 0.35609 0.003165 1.0000\n O O44 1.0 0.117094 0.659686 0.07856 1.0000\n O O45 1.0 0.16773399999999994 0.6922240000000001 0.894859 1.0000\n O O46 1.0 0.333702 0.30678800000000006 0.35645599999999994 1.0000\n O O47 1.0 0.38954399999999995 0.34032300000000004 0.17197799999999996 1.0000\n O O48 1.0 0.28491099999999997 0.38933599999999996 0.988851 1.0000\n Mn Mn3 1.0 0.6604565929999999 0.34251307799999997 0.5824788900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13d0a8f8-07d7-4253-842d-468b2ef4da5d", "mp_id": "mp-1199467", "action_prompt": "Insert a Hg atom in the line between atoms at indices 5 and 31, and the inserted atom must be 2.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu20Ge16\n_chemical_formula_sum \"Lu20 Ge16\"\n_cell_length_a 7.36423847\n_cell_length_b 7.46203221\n_cell_length_c 14.16995855\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.3739129400000002 0.83900417 0.88116121 1.0000\n Lu Lu2 1.0 0.87391294 0.6609958300000001 0.6188387899999997 1.0000\n Lu Lu3 1.0 0.6260870600000003 0.16099583 0.38116120999999986 1.0000\n Lu Lu4 1.0 0.12608706 0.33900417 0.11883878999999996 1.0000\n Lu Lu5 1.0 0.6260870600000003 0.16099583 0.11883878999999996 1.0000\n Lu Lu6 1.0 0.12608706 0.33900417 0.38116120999999986 1.0000\n Lu Lu7 1.0 0.3739129400000002 0.83900417 0.6188387899999997 1.0000\n Lu Lu8 1.0 0.87391294 0.6609958300000001 0.88116121 1.0000\n Lu Lu9 1.0 0.5258166900000002 0.32338754000000014 0.89996189 1.0000\n Lu Lu10 1.0 0.02581669000000001 0.17661246 0.6000381099999996 1.0000\n Lu Lu11 1.0 0.4741833100000002 0.67661246 0.39996189 1.0000\n Lu Lu12 1.0 0.9741833100000004 0.82338754 0.10003811 1.0000\n Lu Lu13 1.0 0.4741833100000002 0.67661246 0.10003811 1.0000\n Lu Lu14 1.0 0.9741833100000004 0.82338754 0.39996189 1.0000\n Lu Lu15 1.0 0.5258166900000002 0.32338754000000014 0.6000381099999996 1.0000\n Lu Lu16 1.0 0.02581669000000001 0.17661246 0.89996189 1.0000\n Lu Lu17 1.0 0.2092273500000001 0.50149712 0.7499999999999999 1.0000\n Lu Lu18 1.0 0.70922735 0.99850288 0.7499999999999999 1.0000\n Lu Lu19 1.0 0.7907726500000002 0.49850288 0.24999999999999992 1.0000\n Lu Lu20 1.0 0.29077265 0.0014971200000000007 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.28474311 0.03455259 0.04321311999999998 1.0000\n Ge Ge2 1.0 0.7847431100000001 0.46544741 0.4567868799999999 1.0000\n Ge Ge3 1.0 0.71525689 0.96544741 0.54321312 1.0000\n Ge Ge4 1.0 0.2152568900000001 0.53455259 0.9567868799999997 1.0000\n Ge Ge5 1.0 0.71525689 0.96544741 0.9567868799999997 1.0000\n Ge Ge6 1.0 0.2152568900000001 0.53455259 0.54321312 1.0000\n Ge Ge7 1.0 0.28474311 0.03455259 0.4567868799999999 1.0000\n Ge Ge8 1.0 0.7847431100000001 0.46544741 0.04321311999999998 1.0000\n Ge Ge9 1.0 0.5747062100000003 0.6195623800000003 0.7499999999999999 1.0000\n Ge Ge10 1.0 0.07470621 0.88043762 0.7499999999999999 1.0000\n Ge Ge11 1.0 0.4252937900000001 0.38043762 0.24999999999999992 1.0000\n Ge Ge12 1.0 0.92529379 0.11956238 0.24999999999999992 1.0000\n Ge Ge13 1.0 0.33349769 0.14185983 0.7499999999999999 1.0000\n Ge Ge14 1.0 0.8334976900000003 0.35814017 0.7499999999999999 1.0000\n Ge Ge15 1.0 0.66650231 0.85814017 0.24999999999999992 1.0000\n Ge Ge16 1.0 0.16650231 0.6418598300000002 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu20Ge16Hg\n_chemical_formula_sum \"Lu20 Ge16 Hg1\"\n_cell_length_a 7.36423847\n_cell_length_b 7.46203221\n_cell_length_c 14.16995855\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.3739129400000002 0.83900417 0.88116121 1.0000\n Lu Lu2 1.0 0.87391294 0.6609958300000001 0.6188387899999997 1.0000\n Lu Lu3 1.0 0.6260870600000003 0.16099583 0.38116120999999986 1.0000\n Lu Lu4 1.0 0.12608706 0.33900417 0.11883878999999996 1.0000\n Lu Lu5 1.0 0.6260870600000003 0.16099583 0.11883878999999996 1.0000\n Lu Lu6 1.0 0.12608706 0.33900417 0.38116120999999986 1.0000\n Lu Lu7 1.0 0.3739129400000002 0.83900417 0.6188387899999997 1.0000\n Lu Lu8 1.0 0.87391294 0.6609958300000001 0.88116121 1.0000\n Lu Lu9 1.0 0.5258166900000002 0.32338754000000014 0.89996189 1.0000\n Lu Lu10 1.0 0.02581669000000001 0.17661246 0.6000381099999996 1.0000\n Lu Lu11 1.0 0.4741833100000002 0.67661246 0.39996189 1.0000\n Lu Lu12 1.0 0.9741833100000004 0.82338754 0.10003811 1.0000\n Lu Lu13 1.0 0.4741833100000002 0.67661246 0.10003811 1.0000\n Lu Lu14 1.0 0.9741833100000004 0.82338754 0.39996189 1.0000\n Lu Lu15 1.0 0.5258166900000002 0.32338754000000014 0.6000381099999996 1.0000\n Lu Lu16 1.0 0.02581669000000001 0.17661246 0.89996189 1.0000\n Lu Lu17 1.0 0.2092273500000001 0.50149712 0.7499999999999999 1.0000\n Lu Lu18 1.0 0.70922735 0.99850288 0.7499999999999999 1.0000\n Lu Lu19 1.0 0.7907726500000002 0.49850288 0.24999999999999992 1.0000\n Lu Lu20 1.0 0.29077265 0.0014971200000000007 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.28474311 0.03455259 0.04321311999999998 1.0000\n Ge Ge2 1.0 0.7847431100000001 0.46544741 0.4567868799999999 1.0000\n Ge Ge3 1.0 0.71525689 0.96544741 0.54321312 1.0000\n Ge Ge4 1.0 0.2152568900000001 0.53455259 0.9567868799999997 1.0000\n Ge Ge5 1.0 0.71525689 0.96544741 0.9567868799999997 1.0000\n Ge Ge6 1.0 0.2152568900000001 0.53455259 0.54321312 1.0000\n Ge Ge7 1.0 0.28474311 0.03455259 0.4567868799999999 1.0000\n Ge Ge8 1.0 0.7847431100000001 0.46544741 0.04321311999999998 1.0000\n Ge Ge9 1.0 0.5747062100000003 0.6195623800000003 0.7499999999999999 1.0000\n Ge Ge10 1.0 0.07470621 0.88043762 0.7499999999999999 1.0000\n Ge Ge11 1.0 0.4252937900000001 0.38043762 0.24999999999999992 1.0000\n Ge Ge12 1.0 0.92529379 0.11956238 0.24999999999999992 1.0000\n Ge Ge13 1.0 0.33349769 0.14185983 0.7499999999999999 1.0000\n Ge Ge14 1.0 0.8334976900000003 0.35814017 0.7499999999999999 1.0000\n Ge Ge15 1.0 0.66650231 0.85814017 0.24999999999999992 1.0000\n Ge Ge16 1.0 0.16650231 0.6418598300000002 0.24999999999999992 1.0000\n Hg Hg1 1.0 0.46654912698000006 0.24552196746 0.3252865345399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "660a7099-bc48-465a-89c3-07300ef6ca34", "mp_id": "mp-973966", "action_prompt": "Insert a Li atom in the line between atoms at indices 2 and 11, and the inserted atom must be 0.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiInI4O12\n_chemical_formula_sum \"Li1 In1 I4 O12\"\n_cell_length_a 4.978049\n_cell_length_b 6.59234209\n_cell_length_c 8.69573854\n_cell_angle_alpha 84.86997898999999\n_cell_angle_beta 89.19318945\n_cell_angle_gamma 89.32749808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 8.42113083108148e-18 0.4999999999999999 1.0000\n In In1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n I I1 1.0 0.520148 0.804522 0.156159 1.0000\n I I2 1.0 0.010479999999999995 0.282529 0.238972 1.0000\n I I3 1.0 0.98952 0.717471 0.761028 1.0000\n I I4 1.0 0.47985199999999995 0.195478 0.8438409999999996 1.0000\n O O1 1.0 0.744382 0.623637 0.070848 1.0000\n O O2 1.0 0.710258 0.040240000000000005 0.10168799999999996 1.0000\n O O3 1.0 0.225402 0.487769 0.3065 1.0000\n O O4 1.0 0.21762200000000004 0.065411 0.305683 1.0000\n O O5 1.0 0.642565 0.76722 0.361907 1.0000\n O O6 1.0 0.757772 0.2689039999999999 0.398024 1.0000\n O O7 1.0 0.24222799999999997 0.7310960000000002 0.601976 1.0000\n O O8 1.0 0.357435 0.23278 0.638093 1.0000\n O O9 1.0 0.7823780000000001 0.934589 0.694317 1.0000\n O O10 1.0 0.774598 0.5122309999999998 0.6935 1.0000\n O O11 1.0 0.289742 0.95976 0.898312 1.0000\n O O12 1.0 0.255618 0.376363 0.9291519999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiInI4O12Li\n_chemical_formula_sum \"Li2 In1 I4 O12\"\n_cell_length_a 4.978049\n_cell_length_b 6.59234209\n_cell_length_c 8.69573854\n_cell_angle_alpha 84.86997898999999\n_cell_angle_beta 89.19318945\n_cell_angle_gamma 89.32749808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 8.42113083108148e-18 0.4999999999999999 1.0000\n In In1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n I I1 1.0 0.520148 0.804522 0.156159 1.0000\n I I2 1.0 0.010479999999999995 0.282529 0.238972 1.0000\n I I3 1.0 0.98952 0.717471 0.761028 1.0000\n I I4 1.0 0.47985199999999995 0.195478 0.8438409999999996 1.0000\n O O1 1.0 0.744382 0.623637 0.070848 1.0000\n O O2 1.0 0.710258 0.040240000000000005 0.10168799999999996 1.0000\n O O3 1.0 0.225402 0.487769 0.3065 1.0000\n O O4 1.0 0.21762200000000004 0.065411 0.305683 1.0000\n O O5 1.0 0.642565 0.76722 0.361907 1.0000\n O O6 1.0 0.757772 0.2689039999999999 0.398024 1.0000\n O O7 1.0 0.24222799999999997 0.7310960000000002 0.601976 1.0000\n O O8 1.0 0.357435 0.23278 0.638093 1.0000\n O O9 1.0 0.7823780000000001 0.934589 0.694317 1.0000\n O O10 1.0 0.774598 0.5122309999999998 0.6935 1.0000\n O O11 1.0 0.289742 0.95976 0.898312 1.0000\n O O12 1.0 0.255618 0.376363 0.9291519999999999 1.0000\n Li Li2 1.0 0.575276768 0.6802586239999999 0.21227168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbe40b72-1f6e-46cb-955f-f33c3f600199", "mp_id": "mp-1032871", "action_prompt": "Insert a Ag atom in the line between atoms at indices 8 and 3, and the inserted atom must be 0.82 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfMg6AlO8\n_chemical_formula_sum \"Hf1 Mg6 Al1 O8\"\n_cell_length_a 8.96578721\n_cell_length_b 4.34838229\n_cell_length_c 4.34838229\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26301684 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73698316 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26301684 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73698316 0.4999999999999999 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27107322999999994 0.0 0.0 1.0000\n O O2 1.0 0.72892677 0.0 0.0 1.0000\n O O3 1.0 0.25647242 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74352758 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfMg6AlO8Ag\n_chemical_formula_sum \"Hf1 Mg6 Al1 O8 Ag1\"\n_cell_length_a 8.96578721\n_cell_length_b 4.34838229\n_cell_length_c 4.34838229\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26301684 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73698316 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26301684 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73698316 0.4999999999999999 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27107322999999994 0.0 0.0 1.0000\n O O2 1.0 0.72892677 0.0 0.0 1.0000\n O O3 1.0 0.25647242 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74352758 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ag Ag1 1.0 0.26805208374999995 0.0 0.18749999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc52412f-8ba2-493c-8e87-a523cda8ccba", "mp_id": "mp-2215839", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 0, and the inserted atom must be 0.76 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgZrCrO6\n_chemical_formula_sum \"Sr2 Mg1 Zr1 Cr1 O6\"\n_cell_length_a 6.85052586\n_cell_length_b 5.67316694\n_cell_length_c 5.44648374\n_cell_angle_alpha 90.22336113\n_cell_angle_beta 118.44826585999999\n_cell_angle_gamma 114.57133378999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45434500000000017 0.204627 0.775882 1.0000\n Sr Sr2 1.0 0.599809 0.777195 0.295194 1.0000\n Mg Mg1 1.0 0.032999000000000105 0.51968 0.044895 1.0000\n Zr Zr1 1.0 0.020869 0.506164 0.535165 1.0000\n Cr Cr1 1.0 0.021783 0.004731999999999999 0.032604 1.0000\n O O1 1.0 0.8724840000000004 0.1845 0.17428 1.0000\n O O2 1.0 0.18406599999999995 0.834721 0.8998569999999999 1.0000\n O O3 1.0 0.703501 0.386041 0.554578 1.0000\n O O4 1.0 0.332232 0.697405 0.49557599999999996 1.0000\n O O5 1.0 0.8604220000000004 0.672167 0.16362099999999996 1.0000\n O O6 1.0 0.1674890000000001 0.33181599999999994 0.885491 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgZrCrO6Np\n_chemical_formula_sum \"Sr2 Mg1 Zr1 Cr1 O6 Np1\"\n_cell_length_a 6.85052586\n_cell_length_b 5.67316694\n_cell_length_c 5.44648374\n_cell_angle_alpha 90.22336113\n_cell_angle_beta 118.44826585999999\n_cell_angle_gamma 114.57133378999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45434500000000017 0.204627 0.775882 1.0000\n Sr Sr2 1.0 0.599809 0.777195 0.295194 1.0000\n Mg Mg1 1.0 0.032999000000000105 0.51968 0.044895 1.0000\n Zr Zr1 1.0 0.020869 0.506164 0.535165 1.0000\n Cr Cr1 1.0 0.021783 0.004731999999999999 0.032604 1.0000\n O O1 1.0 0.8724840000000004 0.1845 0.17428 1.0000\n O O2 1.0 0.18406599999999995 0.834721 0.8998569999999999 1.0000\n O O3 1.0 0.703501 0.386041 0.554578 1.0000\n O O4 1.0 0.332232 0.697405 0.49557599999999996 1.0000\n O O5 1.0 0.8604220000000004 0.672167 0.16362099999999996 1.0000\n O O6 1.0 0.1674890000000001 0.33181599999999994 0.885491 1.0000\n Np Np1 1.0 0.574061872 0.675850464 0.38027577599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb94a743-c0af-486a-81de-3de27d3b18a5", "mp_id": "mp-763659", "action_prompt": "Insert a Rg atom in the line between atoms at indices 8 and 7, and the inserted atom must be 3.38 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3V2Fe2O8\n_chemical_formula_sum \"Li3 V2 Fe2 O8\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3V2Fe2O8Rg\n_chemical_formula_sum \"Li3 V2 Fe2 O8 Rg1\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n Rg Rg1 1.0 0.4227522980000002 0.42623185100000005 0.278639568 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "591b9c99-5f09-40c4-a8c2-02301defe6ca", "mp_id": "mp-1227077", "action_prompt": "Insert a Am atom in the line between atoms at indices 9 and 2, and the inserted atom must be 2.14 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd43Pd8\n_chemical_formula_sum \"Cd43 Pd8\"\n_cell_length_a 10.05017333\n_cell_length_b 10.050173330000002\n_cell_length_c 10.05017369\n_cell_angle_alpha 90.10168299999998\n_cell_angle_beta 90.10168299999998\n_cell_angle_gamma 90.10168413000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.60423056 0.60423056 0.60423056 1.0000\n Cd Cd2 1.0 0.60486845 0.39409184 0.39409184 1.0000\n Cd Cd3 1.0 0.39409184 0.39409184 0.60486845 1.0000\n Cd Cd4 1.0 0.39409184 0.60486845 0.39409184 1.0000\n Cd Cd5 1.0 0.50044497 0.8576136600000002 0.50044497 1.0000\n Cd Cd6 1.0 0.50044497 0.50044497 0.85761366 1.0000\n Cd Cd7 1.0 0.8576136600000002 0.50044497 0.50044497 1.0000\n Cd Cd8 1.0 0.49667427000000003 0.14034221 0.49667427 1.0000\n Cd Cd9 1.0 0.49667427000000003 0.49667427 0.14034221 1.0000\n Cd Cd10 1.0 0.14034221000000002 0.49667427 0.49667427 1.0000\n Cd Cd11 1.0 0.05352558 0.28745649 0.28745649 1.0000\n Cd Cd12 1.0 0.28745649 0.05352558 0.28745649 1.0000\n Cd Cd13 1.0 0.28745649 0.28745649 0.05352558000000001 1.0000\n Cd Cd14 1.0 0.04967193 0.69731091 0.69731091 1.0000\n Cd Cd15 1.0 0.30596139000000006 0.95356361 0.69572524 1.0000\n Cd Cd16 1.0 0.30596139000000006 0.69572524 0.95356361 1.0000\n Cd Cd17 1.0 0.9535636100000002 0.69572524 0.30596139 1.0000\n Cd Cd18 1.0 0.69572524 0.95356361 0.30596139 1.0000\n Cd Cd19 1.0 0.6973109100000002 0.69731091 0.04967193 1.0000\n Cd Cd20 1.0 0.9535636100000002 0.30596139 0.69572524 1.0000\n Cd Cd21 1.0 0.6973109100000002 0.04967193 0.69731091 1.0000\n Cd Cd22 1.0 0.69572524 0.30596139 0.95356361 1.0000\n Cd Cd23 1.0 0.54823215 0.8068456500000001 0.80684565 1.0000\n Cd Cd24 1.0 0.80684565 0.54823315 0.80684565 1.0000\n Cd Cd25 1.0 0.80684565 0.8068456500000001 0.54823215 1.0000\n Cd Cd26 1.0 0.5407336 0.19250639 0.19250639 1.0000\n Cd Cd27 1.0 0.80837005 0.45428954 0.19478916000000002 1.0000\n Cd Cd28 1.0 0.80837005 0.19478916 0.45428954000000005 1.0000\n Cd Cd29 1.0 0.45428954 0.19478916 0.80837005 1.0000\n Cd Cd30 1.0 0.19478916 0.45428954 0.80837005 1.0000\n Cd Cd31 1.0 0.19250639 0.19250638999999997 0.5407336 1.0000\n Cd Cd32 1.0 0.45428954 0.80837005 0.19478916000000002 1.0000\n Cd Cd33 1.0 0.19250639 0.5407336 0.19250639 1.0000\n Cd Cd34 1.0 0.19478916 0.80837005 0.45428954000000005 1.0000\n Cd Cd35 1.0 0.00436516 0.34998713 0.00436516 1.0000\n Cd Cd36 1.0 0.00436516 0.00436516 0.34998713 1.0000\n Cd Cd37 1.0 0.3499871300000001 0.00436516 0.00436516 1.0000\n Cd Cd38 1.0 5.924000000000008e-05 0.64334161 5.924e-05 1.0000\n Cd Cd39 1.0 5.92399999999999e-05 5.924000000000011e-05 0.64334161 1.0000\n Cd Cd40 1.0 0.6433416100000001 5.924e-05 5.924e-05 1.0000\n Cd Cd41 1.0 0.10678901 0.90526609 0.90526609 1.0000\n Cd Cd42 1.0 0.9052660900000001 0.90526609 0.10678901 1.0000\n Cd Cd43 1.0 0.9052660900000001 0.10678901000000002 0.90526609 1.0000\n Pd Pd1 1.0 0.8316426800000001 0.83164268 0.8316426799999999 1.0000\n Pd Pd2 1.0 0.8207264400000001 0.17318343 0.17318343 1.0000\n Pd Pd3 1.0 0.17318343 0.17318343 0.8207264400000001 1.0000\n Pd Pd4 1.0 0.17318343 0.82072644 0.17318343 1.0000\n Pd Pd5 1.0 0.32885864000000004 0.32885864 0.32885864 1.0000\n Pd Pd6 1.0 0.3291058700000001 0.67186033 0.67186033 1.0000\n Pd Pd7 1.0 0.67186033 0.67186033 0.3291058700000001 1.0000\n Pd Pd8 1.0 0.67186033 0.3291058700000001 0.67186033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd43Pd8Am\n_chemical_formula_sum \"Cd43 Pd8 Am1\"\n_cell_length_a 10.05017333\n_cell_length_b 10.050173330000002\n_cell_length_c 10.05017369\n_cell_angle_alpha 90.10168299999998\n_cell_angle_beta 90.10168299999998\n_cell_angle_gamma 90.10168413000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.60423056 0.60423056 0.60423056 1.0000\n Cd Cd2 1.0 0.60486845 0.39409184 0.39409184 1.0000\n Cd Cd3 1.0 0.39409184 0.39409184 0.60486845 1.0000\n Cd Cd4 1.0 0.39409184 0.60486845 0.39409184 1.0000\n Cd Cd5 1.0 0.50044497 0.8576136600000002 0.50044497 1.0000\n Cd Cd6 1.0 0.50044497 0.50044497 0.85761366 1.0000\n Cd Cd7 1.0 0.8576136600000002 0.50044497 0.50044497 1.0000\n Cd Cd8 1.0 0.49667427000000003 0.14034221 0.49667427 1.0000\n Cd Cd9 1.0 0.49667427000000003 0.49667427 0.14034221 1.0000\n Cd Cd10 1.0 0.14034221000000002 0.49667427 0.49667427 1.0000\n Cd Cd11 1.0 0.05352558 0.28745649 0.28745649 1.0000\n Cd Cd12 1.0 0.28745649 0.05352558 0.28745649 1.0000\n Cd Cd13 1.0 0.28745649 0.28745649 0.05352558000000001 1.0000\n Cd Cd14 1.0 0.04967193 0.69731091 0.69731091 1.0000\n Cd Cd15 1.0 0.30596139000000006 0.95356361 0.69572524 1.0000\n Cd Cd16 1.0 0.30596139000000006 0.69572524 0.95356361 1.0000\n Cd Cd17 1.0 0.9535636100000002 0.69572524 0.30596139 1.0000\n Cd Cd18 1.0 0.69572524 0.95356361 0.30596139 1.0000\n Cd Cd19 1.0 0.6973109100000002 0.69731091 0.04967193 1.0000\n Cd Cd20 1.0 0.9535636100000002 0.30596139 0.69572524 1.0000\n Cd Cd21 1.0 0.6973109100000002 0.04967193 0.69731091 1.0000\n Cd Cd22 1.0 0.69572524 0.30596139 0.95356361 1.0000\n Cd Cd23 1.0 0.54823215 0.8068456500000001 0.80684565 1.0000\n Cd Cd24 1.0 0.80684565 0.54823315 0.80684565 1.0000\n Cd Cd25 1.0 0.80684565 0.8068456500000001 0.54823215 1.0000\n Cd Cd26 1.0 0.5407336 0.19250639 0.19250639 1.0000\n Cd Cd27 1.0 0.80837005 0.45428954 0.19478916000000002 1.0000\n Cd Cd28 1.0 0.80837005 0.19478916 0.45428954000000005 1.0000\n Cd Cd29 1.0 0.45428954 0.19478916 0.80837005 1.0000\n Cd Cd30 1.0 0.19478916 0.45428954 0.80837005 1.0000\n Cd Cd31 1.0 0.19250639 0.19250638999999997 0.5407336 1.0000\n Cd Cd32 1.0 0.45428954 0.80837005 0.19478916000000002 1.0000\n Cd Cd33 1.0 0.19250639 0.5407336 0.19250639 1.0000\n Cd Cd34 1.0 0.19478916 0.80837005 0.45428954000000005 1.0000\n Cd Cd35 1.0 0.00436516 0.34998713 0.00436516 1.0000\n Cd Cd36 1.0 0.00436516 0.00436516 0.34998713 1.0000\n Cd Cd37 1.0 0.3499871300000001 0.00436516 0.00436516 1.0000\n Cd Cd38 1.0 5.924000000000008e-05 0.64334161 5.924e-05 1.0000\n Cd Cd39 1.0 5.92399999999999e-05 5.924000000000011e-05 0.64334161 1.0000\n Cd Cd40 1.0 0.6433416100000001 5.924e-05 5.924e-05 1.0000\n Cd Cd41 1.0 0.10678901 0.90526609 0.90526609 1.0000\n Cd Cd42 1.0 0.9052660900000001 0.90526609 0.10678901 1.0000\n Cd Cd43 1.0 0.9052660900000001 0.10678901000000002 0.90526609 1.0000\n Pd Pd1 1.0 0.8316426800000001 0.83164268 0.8316426799999999 1.0000\n Pd Pd2 1.0 0.8207264400000001 0.17318343 0.17318343 1.0000\n Pd Pd3 1.0 0.17318343 0.17318343 0.8207264400000001 1.0000\n Pd Pd4 1.0 0.17318343 0.82072644 0.17318343 1.0000\n Pd Pd5 1.0 0.32885864000000004 0.32885864 0.32885864 1.0000\n Pd Pd6 1.0 0.3291058700000001 0.67186033 0.67186033 1.0000\n Pd Pd7 1.0 0.67186033 0.67186033 0.3291058700000001 1.0000\n Pd Pd8 1.0 0.67186033 0.3291058700000001 0.67186033 1.0000\n Am Am1 1.0 0.3243106917500001 0.4223020082500001 0.5751150505 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0ba532b-8e9a-48ea-9a2c-0636f5ac6fae", "mp_id": "mp-1229311", "action_prompt": "Insert a Cm atom in the line between atoms at indices 46 and 57, and the inserted atom must be 1.80 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag5Sb23Pb12S48\n_chemical_formula_sum \"Ag5 Sb23 Pb12 S48\"\n_cell_length_a 8.695419\n_cell_length_b 13.29602981\n_cell_length_c 19.62485344\n_cell_angle_alpha 90.29708353\n_cell_angle_beta 90.02236377\n_cell_angle_gamma 90.18961982\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.379922 0.8189769999999997 0.857529 1.0000\n Ag Ag2 1.0 0.88135 0.676475 0.359468 1.0000\n Ag Ag3 1.0 0.6178759999999999 0.17783699999999994 0.140694 1.0000\n Ag Ag4 1.0 0.11855499999999998 0.321621 0.6412870000000002 1.0000\n Ag Ag5 1.0 0.8829849999999999 0.8514589999999996 0.8679600000000001 1.0000\n Sb Sb1 1.0 0.877623 0.8552529999999998 0.631155 1.0000\n Sb Sb2 1.0 0.3793429999999999 0.6505869999999999 0.127818 1.0000\n Sb Sb3 1.0 0.12080699999999998 0.14942299999999997 0.371928 1.0000\n Sb Sb4 1.0 0.620174 0.34942799999999996 0.8706090000000001 1.0000\n Sb Sb5 1.0 0.355378 0.871551 0.648659 1.0000\n Sb Sb6 1.0 0.85745 0.626576 0.147693 1.0000\n Sb Sb7 1.0 0.643794 0.129095 0.351575 1.0000\n Sb Sb8 1.0 0.141748 0.375168 0.850512 1.0000\n Sb Sb9 1.0 0.380197 0.120991 0.555489 1.0000\n Sb Sb10 1.0 0.880044 0.378486 0.055125 1.0000\n Sb Sb11 1.0 0.6197269999999999 0.878993 0.444914 1.0000\n Sb Sb12 1.0 0.12066899999999998 0.623441 0.942662 1.0000\n Sb Sb13 1.0 0.8649969999999998 0.132077 0.552386 1.0000\n Sb Sb14 1.0 0.36510699999999985 0.367186 0.051832 1.0000\n Sb Sb15 1.0 0.13209 0.8679529999999998 0.447572 1.0000\n Sb Sb16 1.0 0.636972 0.6350619999999998 0.946717 1.0000\n Sb Sb17 1.0 0.859115 0.11799499999999997 0.945736 1.0000\n Sb Sb18 1.0 0.36103 0.380346 0.446419 1.0000\n Sb Sb19 1.0 0.140177 0.880749 0.05248900000000001 1.0000\n Sb Sb20 1.0 0.640443 0.619863 0.553974 1.0000\n Sb Sb21 1.0 0.37781 0.649787 0.370195 1.0000\n Sb Sb22 1.0 0.122066 0.149514 0.130763 1.0000\n Sb Sb23 1.0 0.62133 0.351036 0.630861 1.0000\n Pb Pb1 1.0 0.097925 0.076223 0.751565 1.0000\n Pb Pb2 1.0 0.602512 0.41851799999999995 0.25159000000000004 1.0000\n Pb Pb3 1.0 0.895839 0.919123 0.250795 1.0000\n Pb Pb4 1.0 0.397746 0.585965 0.752784 1.0000\n Pb Pb5 1.0 0.6137159999999999 0.091032 0.746324 1.0000\n Pb Pb6 1.0 0.107285 0.406685 0.245831 1.0000\n Pb Pb7 1.0 0.391933 0.905125 0.255199 1.0000\n Pb Pb8 1.0 0.893037 0.5999229999999999 0.757317 1.0000\n Pb Pb9 1.0 0.372331 0.10855799999999999 0.9490760000000001 1.0000\n Pb Pb10 1.0 0.8721319999999999 0.387662 0.45134100000000005 1.0000\n Pb Pb11 1.0 0.6322639999999998 0.8877919999999999 0.046614 1.0000\n Pb Pb12 1.0 0.12752099999999994 0.613958 0.549501 1.0000\n S S1 1.0 0.357246 0.763246 0.496003 1.0000\n S S2 1.0 0.852029 0.736005 0.9970290000000002 1.0000\n S S3 1.0 0.645351 0.237141 0.502693 1.0000\n S S4 1.0 0.146297 0.265312 0.004027 1.0000\n S S5 1.0 0.860434 0.9374779999999999 0.745468 1.0000\n S S6 1.0 0.360782 0.563776 0.24548500000000004 1.0000\n S S7 1.0 0.138555 0.063952 0.254212 1.0000\n S S8 1.0 0.638097 0.436007 0.754702 1.0000\n S S9 1.0 0.356987 0.9503309999999998 0.766486 1.0000\n S S10 1.0 0.857168 0.548762 0.266783 1.0000\n S S11 1.0 0.643147 0.04967599999999999 0.233264 1.0000\n S S12 1.0 0.140641 0.451046 0.733717 1.0000\n S S13 1.0 0.84968 0.217657 0.665066 1.0000\n S S14 1.0 0.349614 0.282897 0.165532 1.0000\n S S15 1.0 0.151018 0.784182 0.3340040000000001 1.0000\n S S16 1.0 0.643461 0.7122929999999997 0.834541 1.0000\n S S17 1.0 0.408564 0.23914899999999994 0.833705 1.0000\n S S18 1.0 0.904301 0.258773 0.333126 1.0000\n S S19 1.0 0.591532 0.759687 0.16689 1.0000\n S S20 1.0 0.094378 0.742228 0.666897 1.0000\n S S21 1.0 0.418585 0.7525369999999998 0.984202 1.0000\n S S22 1.0 0.91595 0.7472139999999998 0.48085600000000006 1.0000\n S S23 1.0 0.5814659999999999 0.250488 0.017639 1.0000\n S S24 1.0 0.082525 0.250845 0.516922 1.0000\n S S25 1.0 0.07166699999999998 0.017213000000000003 0.8985830000000001 1.0000\n S S26 1.0 0.575469 0.481735 0.397995 1.0000\n S S27 1.0 0.9271900000000001 0.982736 0.102206 1.0000\n S S28 1.0 0.42528699999999997 0.517241 0.6008680000000001 1.0000\n S S29 1.0 0.656675 0.9980439999999997 0.9105830000000001 1.0000\n S S30 1.0 0.15663 0.50181 0.409225 1.0000\n S S31 1.0 0.343934 0.000762 0.08987 1.0000\n S S32 1.0 0.845965 0.498103 0.589716 1.0000\n S S33 1.0 0.576653 0.998893 0.5999120000000001 1.0000\n S S34 1.0 0.074637 0.501519 0.10285500000000002 1.0000\n S S35 1.0 0.422527 0.001334 0.398956 1.0000\n S S36 1.0 0.925055 0.496846 0.8997810000000002 1.0000\n S S37 1.0 0.387688 0.22458199999999995 0.661635 1.0000\n S S38 1.0 0.886673 0.27550399999999997 0.161511 1.0000\n S S39 1.0 0.6126 0.7776109999999999 0.33731 1.0000\n S S40 1.0 0.115078 0.721671 0.838686 1.0000\n S S41 1.0 0.8378289999999999 0.2281819999999999 0.8407649999999999 1.0000\n S S42 1.0 0.341232 0.269915 0.341104 1.0000\n S S43 1.0 0.16097499999999998 0.7714189999999996 0.157992 1.0000\n S S44 1.0 0.660447 0.729703 0.659633 1.0000\n S S45 1.0 0.161226 0.0010609999999999999 0.604588 1.0000\n S S46 1.0 0.6621289999999999 0.498245 0.105948 1.0000\n S S47 1.0 0.841511 0.998927 0.394042 1.0000\n S S48 1.0 0.340094 0.49877 0.895027 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag5Sb23Pb12S48Cm\n_chemical_formula_sum \"Ag5 Sb23 Pb12 S48 Cm1\"\n_cell_length_a 8.695419\n_cell_length_b 13.29602981\n_cell_length_c 19.62485344\n_cell_angle_alpha 90.29708353\n_cell_angle_beta 90.02236377\n_cell_angle_gamma 90.18961982\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.379922 0.8189769999999997 0.857529 1.0000\n Ag Ag2 1.0 0.88135 0.676475 0.359468 1.0000\n Ag Ag3 1.0 0.6178759999999999 0.17783699999999994 0.140694 1.0000\n Ag Ag4 1.0 0.11855499999999998 0.321621 0.6412870000000002 1.0000\n Ag Ag5 1.0 0.8829849999999999 0.8514589999999996 0.8679600000000001 1.0000\n Sb Sb1 1.0 0.877623 0.8552529999999998 0.631155 1.0000\n Sb Sb2 1.0 0.3793429999999999 0.6505869999999999 0.127818 1.0000\n Sb Sb3 1.0 0.12080699999999998 0.14942299999999997 0.371928 1.0000\n Sb Sb4 1.0 0.620174 0.34942799999999996 0.8706090000000001 1.0000\n Sb Sb5 1.0 0.355378 0.871551 0.648659 1.0000\n Sb Sb6 1.0 0.85745 0.626576 0.147693 1.0000\n Sb Sb7 1.0 0.643794 0.129095 0.351575 1.0000\n Sb Sb8 1.0 0.141748 0.375168 0.850512 1.0000\n Sb Sb9 1.0 0.380197 0.120991 0.555489 1.0000\n Sb Sb10 1.0 0.880044 0.378486 0.055125 1.0000\n Sb Sb11 1.0 0.6197269999999999 0.878993 0.444914 1.0000\n Sb Sb12 1.0 0.12066899999999998 0.623441 0.942662 1.0000\n Sb Sb13 1.0 0.8649969999999998 0.132077 0.552386 1.0000\n Sb Sb14 1.0 0.36510699999999985 0.367186 0.051832 1.0000\n Sb Sb15 1.0 0.13209 0.8679529999999998 0.447572 1.0000\n Sb Sb16 1.0 0.636972 0.6350619999999998 0.946717 1.0000\n Sb Sb17 1.0 0.859115 0.11799499999999997 0.945736 1.0000\n Sb Sb18 1.0 0.36103 0.380346 0.446419 1.0000\n Sb Sb19 1.0 0.140177 0.880749 0.05248900000000001 1.0000\n Sb Sb20 1.0 0.640443 0.619863 0.553974 1.0000\n Sb Sb21 1.0 0.37781 0.649787 0.370195 1.0000\n Sb Sb22 1.0 0.122066 0.149514 0.130763 1.0000\n Sb Sb23 1.0 0.62133 0.351036 0.630861 1.0000\n Pb Pb1 1.0 0.097925 0.076223 0.751565 1.0000\n Pb Pb2 1.0 0.602512 0.41851799999999995 0.25159000000000004 1.0000\n Pb Pb3 1.0 0.895839 0.919123 0.250795 1.0000\n Pb Pb4 1.0 0.397746 0.585965 0.752784 1.0000\n Pb Pb5 1.0 0.6137159999999999 0.091032 0.746324 1.0000\n Pb Pb6 1.0 0.107285 0.406685 0.245831 1.0000\n Pb Pb7 1.0 0.391933 0.905125 0.255199 1.0000\n Pb Pb8 1.0 0.893037 0.5999229999999999 0.757317 1.0000\n Pb Pb9 1.0 0.372331 0.10855799999999999 0.9490760000000001 1.0000\n Pb Pb10 1.0 0.8721319999999999 0.387662 0.45134100000000005 1.0000\n Pb Pb11 1.0 0.6322639999999998 0.8877919999999999 0.046614 1.0000\n Pb Pb12 1.0 0.12752099999999994 0.613958 0.549501 1.0000\n S S1 1.0 0.357246 0.763246 0.496003 1.0000\n S S2 1.0 0.852029 0.736005 0.9970290000000002 1.0000\n S S3 1.0 0.645351 0.237141 0.502693 1.0000\n S S4 1.0 0.146297 0.265312 0.004027 1.0000\n S S5 1.0 0.860434 0.9374779999999999 0.745468 1.0000\n S S6 1.0 0.360782 0.563776 0.24548500000000004 1.0000\n S S7 1.0 0.138555 0.063952 0.254212 1.0000\n S S8 1.0 0.638097 0.436007 0.754702 1.0000\n S S9 1.0 0.356987 0.9503309999999998 0.766486 1.0000\n S S10 1.0 0.857168 0.548762 0.266783 1.0000\n S S11 1.0 0.643147 0.04967599999999999 0.233264 1.0000\n S S12 1.0 0.140641 0.451046 0.733717 1.0000\n S S13 1.0 0.84968 0.217657 0.665066 1.0000\n S S14 1.0 0.349614 0.282897 0.165532 1.0000\n S S15 1.0 0.151018 0.784182 0.3340040000000001 1.0000\n S S16 1.0 0.643461 0.7122929999999997 0.834541 1.0000\n S S17 1.0 0.408564 0.23914899999999994 0.833705 1.0000\n S S18 1.0 0.904301 0.258773 0.333126 1.0000\n S S19 1.0 0.591532 0.759687 0.16689 1.0000\n S S20 1.0 0.094378 0.742228 0.666897 1.0000\n S S21 1.0 0.418585 0.7525369999999998 0.984202 1.0000\n S S22 1.0 0.91595 0.7472139999999998 0.48085600000000006 1.0000\n S S23 1.0 0.5814659999999999 0.250488 0.017639 1.0000\n S S24 1.0 0.082525 0.250845 0.516922 1.0000\n S S25 1.0 0.07166699999999998 0.017213000000000003 0.8985830000000001 1.0000\n S S26 1.0 0.575469 0.481735 0.397995 1.0000\n S S27 1.0 0.9271900000000001 0.982736 0.102206 1.0000\n S S28 1.0 0.42528699999999997 0.517241 0.6008680000000001 1.0000\n S S29 1.0 0.656675 0.9980439999999997 0.9105830000000001 1.0000\n S S30 1.0 0.15663 0.50181 0.409225 1.0000\n S S31 1.0 0.343934 0.000762 0.08987 1.0000\n S S32 1.0 0.845965 0.498103 0.589716 1.0000\n S S33 1.0 0.576653 0.998893 0.5999120000000001 1.0000\n S S34 1.0 0.074637 0.501519 0.10285500000000002 1.0000\n S S35 1.0 0.422527 0.001334 0.398956 1.0000\n S S36 1.0 0.925055 0.496846 0.8997810000000002 1.0000\n S S37 1.0 0.387688 0.22458199999999995 0.661635 1.0000\n S S38 1.0 0.886673 0.27550399999999997 0.161511 1.0000\n S S39 1.0 0.6126 0.7776109999999999 0.33731 1.0000\n S S40 1.0 0.115078 0.721671 0.838686 1.0000\n S S41 1.0 0.8378289999999999 0.2281819999999999 0.8407649999999999 1.0000\n S S42 1.0 0.341232 0.269915 0.341104 1.0000\n S S43 1.0 0.16097499999999998 0.7714189999999996 0.157992 1.0000\n S S44 1.0 0.660447 0.729703 0.659633 1.0000\n S S45 1.0 0.161226 0.0010609999999999999 0.604588 1.0000\n S S46 1.0 0.6621289999999999 0.498245 0.105948 1.0000\n S S47 1.0 0.841511 0.998927 0.394042 1.0000\n S S48 1.0 0.340094 0.49877 0.895027 1.0000\n Cm Cm1 1.0 0.327694262 0.11207278699999998 0.273703758 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "673beccd-c1c3-4bd2-9190-d88bc1e832d8", "mp_id": "mp-1173734", "action_prompt": "Insert a Ce atom in the line between atoms at indices 23 and 28, and the inserted atom must be 0.41 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaCa3Fe4Si8O24\n_chemical_formula_sum \"Na1 Ca3 Fe4 Si8 O24\"\n_cell_length_a 7.70031409\n_cell_length_b 7.700314089999999\n_cell_length_c 9.98506993\n_cell_angle_alpha 62.79150036\n_cell_angle_beta 62.79150036\n_cell_angle_gamma 72.03905514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6725190000000001 0.3274810000000001 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.1727960000000002 0.8272039999999997 0.0 1.0000\n Ca Ca2 1.0 0.325769 0.180165 0.247424 1.0000\n Ca Ca3 1.0 0.8198350000000001 0.6742309999999999 0.752576 1.0000\n Fe Fe1 1.0 0.7828980000000003 0.21710199999999996 0.0 1.0000\n Fe Fe2 1.0 0.720694 0.774924 0.254357 1.0000\n Fe Fe3 1.0 0.28262800000000027 0.7173719999999997 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.22507600000000003 0.27930599999999994 0.745643 1.0000\n Si Si1 1.0 0.5238920000000007 0.9624509999999998 0.544804 1.0000\n Si Si2 1.0 0.459828 0.5273049999999997 0.791041 1.0000\n Si Si3 1.0 0.027733999999999998 0.457823 0.042527 1.0000\n Si Si4 1.0 0.03754900000000005 0.47610799999999975 0.455196 1.0000\n Si Si5 1.0 0.9598410000000006 0.024427000000000004 0.296635 1.0000\n Si Si6 1.0 0.975573 0.04015899999999995 0.703365 1.0000\n Si Si7 1.0 0.542177 0.972266 0.957473 1.0000\n Si Si8 1.0 0.47269500000000025 0.5401719999999997 0.208959 1.0000\n O O1 1.0 0.9209020000000001 0.9845639999999997 0.167508 1.0000\n O O2 1.0 0.4736210000000003 0.9114729999999999 0.42437 1.0000\n O O3 1.0 0.485983 0.768005 0.722792 1.0000\n O O4 1.0 0.6588960000000006 0.413026 0.82361 1.0000\n O O5 1.0 0.40466000000000024 0.501339 0.663179 1.0000\n O O6 1.0 0.586974 0.34110399999999985 0.17639 1.0000\n O O7 1.0 0.2697830000000001 0.48379099999999975 0.970993 1.0000\n O O8 1.0 0.23199500000000015 0.5140169999999997 0.277208 1.0000\n O O9 1.0 0.9157989999999999 0.65737 0.073464 1.0000\n O O10 1.0 0.9885700000000001 0.4158119999999998 0.913811 1.0000\n O O11 1.0 0.84122 0.5927329999999996 0.423046 1.0000\n O O12 1.0 0.9951969999999999 0.262874 0.218579 1.0000\n O O13 1.0 0.02070399999999999 0.233893 0.527517 1.0000\n O O14 1.0 0.15868400000000002 0.9106419999999996 0.335194 1.0000\n O O15 1.0 0.015436000000000038 0.079098 0.832492 1.0000\n O O16 1.0 0.08935800000000017 0.8413159999999996 0.664806 1.0000\n O O17 1.0 0.7661070000000006 0.9792959999999994 0.47248300000000015 1.0000\n O O18 1.0 0.7371260000000001 0.004802999999999949 0.781421 1.0000\n O O19 1.0 0.40726699999999993 0.15877999999999998 0.576954 1.0000\n O O20 1.0 0.584188 0.011430000000000001 0.086189 1.0000\n O O21 1.0 0.34263 0.084201 0.926536 1.0000\n O O22 1.0 0.5162090000000001 0.7302169999999998 0.029007 1.0000\n O O23 1.0 0.4986610000000002 0.59534 0.336821 1.0000\n O O24 1.0 0.08852700000000012 0.5263789999999997 0.57563 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaCa3Fe4Si8O24Ce\n_chemical_formula_sum \"Na1 Ca3 Fe4 Si8 O24 Ce1\"\n_cell_length_a 7.70031409\n_cell_length_b 7.700314089999999\n_cell_length_c 9.98506993\n_cell_angle_alpha 62.79150036\n_cell_angle_beta 62.79150036\n_cell_angle_gamma 72.03905514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.6725190000000001 0.3274810000000001 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.1727960000000002 0.8272039999999997 0.0 1.0000\n Ca Ca2 1.0 0.325769 0.180165 0.247424 1.0000\n Ca Ca3 1.0 0.8198350000000001 0.6742309999999999 0.752576 1.0000\n Fe Fe1 1.0 0.7828980000000003 0.21710199999999996 0.0 1.0000\n Fe Fe2 1.0 0.720694 0.774924 0.254357 1.0000\n Fe Fe3 1.0 0.28262800000000027 0.7173719999999997 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.22507600000000003 0.27930599999999994 0.745643 1.0000\n Si Si1 1.0 0.5238920000000007 0.9624509999999998 0.544804 1.0000\n Si Si2 1.0 0.459828 0.5273049999999997 0.791041 1.0000\n Si Si3 1.0 0.027733999999999998 0.457823 0.042527 1.0000\n Si Si4 1.0 0.03754900000000005 0.47610799999999975 0.455196 1.0000\n Si Si5 1.0 0.9598410000000006 0.024427000000000004 0.296635 1.0000\n Si Si6 1.0 0.975573 0.04015899999999995 0.703365 1.0000\n Si Si7 1.0 0.542177 0.972266 0.957473 1.0000\n Si Si8 1.0 0.47269500000000025 0.5401719999999997 0.208959 1.0000\n O O1 1.0 0.9209020000000001 0.9845639999999997 0.167508 1.0000\n O O2 1.0 0.4736210000000003 0.9114729999999999 0.42437 1.0000\n O O3 1.0 0.485983 0.768005 0.722792 1.0000\n O O4 1.0 0.6588960000000006 0.413026 0.82361 1.0000\n O O5 1.0 0.40466000000000024 0.501339 0.663179 1.0000\n O O6 1.0 0.586974 0.34110399999999985 0.17639 1.0000\n O O7 1.0 0.2697830000000001 0.48379099999999975 0.970993 1.0000\n O O8 1.0 0.23199500000000015 0.5140169999999997 0.277208 1.0000\n O O9 1.0 0.9157989999999999 0.65737 0.073464 1.0000\n O O10 1.0 0.9885700000000001 0.4158119999999998 0.913811 1.0000\n O O11 1.0 0.84122 0.5927329999999996 0.423046 1.0000\n O O12 1.0 0.9951969999999999 0.262874 0.218579 1.0000\n O O13 1.0 0.02070399999999999 0.233893 0.527517 1.0000\n O O14 1.0 0.15868400000000002 0.9106419999999996 0.335194 1.0000\n O O15 1.0 0.015436000000000038 0.079098 0.832492 1.0000\n O O16 1.0 0.08935800000000017 0.8413159999999996 0.664806 1.0000\n O O17 1.0 0.7661070000000006 0.9792959999999994 0.47248300000000015 1.0000\n O O18 1.0 0.7371260000000001 0.004802999999999949 0.781421 1.0000\n O O19 1.0 0.40726699999999993 0.15877999999999998 0.576954 1.0000\n O O20 1.0 0.584188 0.011430000000000001 0.086189 1.0000\n O O21 1.0 0.34263 0.084201 0.926536 1.0000\n O O22 1.0 0.5162090000000001 0.7302169999999998 0.029007 1.0000\n O O23 1.0 0.4986610000000002 0.59534 0.336821 1.0000\n O O24 1.0 0.08852700000000012 0.5263789999999997 0.57563 1.0000\n Ce Ce1 1.0 0.19966747700000018 0.4711580279999998 0.31550527700000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fefdf480-3682-4738-bc01-8dcc998cca0f", "mp_id": "mp-1182238", "action_prompt": "Insert a Sg atom in the line between atoms at indices 22 and 13, and the inserted atom must be 1.47 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8O16\n_chemical_formula_sum \"Ba8 O16\"\n_cell_length_a 5.825256\n_cell_length_b 7.683604\n_cell_length_c 11.12830026\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.17026293\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.13754799999999995 0.888426 0.887567 1.0000\n Ba Ba2 1.0 0.13754800000000006 0.611574 0.38756700000000005 1.0000\n Ba Ba3 1.0 0.862452 0.111574 0.11243300000000002 1.0000\n Ba Ba4 1.0 0.862452 0.388426 0.612433 1.0000\n Ba Ba5 1.0 0.612197 0.942815 0.361894 1.0000\n Ba Ba6 1.0 0.612197 0.557185 0.861894 1.0000\n Ba Ba7 1.0 0.387803 0.057185 0.638106 1.0000\n Ba Ba8 1.0 0.387803 0.4428150000000002 0.138106 1.0000\n O O1 1.0 0.8734680000000001 0.022816 0.6319960000000001 1.0000\n O O2 1.0 0.8734679999999999 0.477184 0.131996 1.0000\n O O3 1.0 0.12653200000000003 0.977184 0.368004 1.0000\n O O4 1.0 0.12653200000000003 0.522816 0.8680040000000001 1.0000\n O O5 1.0 0.36625199999999997 0.09981700000000003 0.114463 1.0000\n O O6 1.0 0.36625199999999997 0.400183 0.614463 1.0000\n O O7 1.0 0.633748 0.9001830000000002 0.885537 1.0000\n O O8 1.0 0.633748 0.599817 0.385537 1.0000\n O O9 1.0 0.942657 0.267762 0.892738 1.0000\n O O10 1.0 0.942657 0.232238 0.392738 1.0000\n O O11 1.0 0.057343 0.732238 0.107262 1.0000\n O O12 1.0 0.057343000000000026 0.767762 0.607262 1.0000\n O O13 1.0 0.343659 0.238706 0.391384 1.0000\n O O14 1.0 0.3436590000000002 0.261294 0.891384 1.0000\n O O15 1.0 0.656341 0.7612940000000001 0.608616 1.0000\n O O16 1.0 0.656341 0.738706 0.108616 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8O16Sg\n_chemical_formula_sum \"Ba8 O16 Sg1\"\n_cell_length_a 5.825256\n_cell_length_b 7.683604\n_cell_length_c 11.12830026\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.17026293\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.13754799999999995 0.888426 0.887567 1.0000\n Ba Ba2 1.0 0.13754800000000006 0.611574 0.38756700000000005 1.0000\n Ba Ba3 1.0 0.862452 0.111574 0.11243300000000002 1.0000\n Ba Ba4 1.0 0.862452 0.388426 0.612433 1.0000\n Ba Ba5 1.0 0.612197 0.942815 0.361894 1.0000\n Ba Ba6 1.0 0.612197 0.557185 0.861894 1.0000\n Ba Ba7 1.0 0.387803 0.057185 0.638106 1.0000\n Ba Ba8 1.0 0.387803 0.4428150000000002 0.138106 1.0000\n O O1 1.0 0.8734680000000001 0.022816 0.6319960000000001 1.0000\n O O2 1.0 0.8734679999999999 0.477184 0.131996 1.0000\n O O3 1.0 0.12653200000000003 0.977184 0.368004 1.0000\n O O4 1.0 0.12653200000000003 0.522816 0.8680040000000001 1.0000\n O O5 1.0 0.36625199999999997 0.09981700000000003 0.114463 1.0000\n O O6 1.0 0.36625199999999997 0.400183 0.614463 1.0000\n O O7 1.0 0.633748 0.9001830000000002 0.885537 1.0000\n O O8 1.0 0.633748 0.599817 0.385537 1.0000\n O O9 1.0 0.942657 0.267762 0.892738 1.0000\n O O10 1.0 0.942657 0.232238 0.392738 1.0000\n O O11 1.0 0.057343 0.732238 0.107262 1.0000\n O O12 1.0 0.057343000000000026 0.767762 0.607262 1.0000\n O O13 1.0 0.343659 0.238706 0.391384 1.0000\n O O14 1.0 0.3436590000000002 0.261294 0.891384 1.0000\n O O15 1.0 0.656341 0.7612940000000001 0.608616 1.0000\n O O16 1.0 0.656341 0.738706 0.108616 1.0000\n Sg Sg1 1.0 0.525510861 0.598432939 0.611252997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf0391dd-1275-4f4f-9eb0-2fbdec4a201e", "mp_id": "mp-15539", "action_prompt": "Insert a Ho atom in the line between atoms at indices 46 and 75, and the inserted atom must be 11.89 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Mn8Be12Si12O48\n_chemical_formula_sum \"Ca4 Mn8 Be12 Si12 O48\"\n_cell_length_a 7.691233\n_cell_length_b 8.175307\n_cell_length_c 16.38163346\n_cell_angle_alpha 60.03639652\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.999767 0.49755999999999995 0.751576 1.0000\n Ca Ca2 1.0 0.499767 0.5024400000000001 0.748424 1.0000\n Ca Ca3 1.0 0.000233 0.50244 0.248424 1.0000\n Ca Ca4 1.0 0.500233 0.49756000000000006 0.251577 1.0000\n Mn Mn1 1.0 0.03586799999999998 0.16815300000000002 0.590611 1.0000\n Mn Mn2 1.0 0.464132 0.16815300000000002 0.090612 1.0000\n Mn Mn3 1.0 0.964132 0.8318470000000003 0.40938899999999984 1.0000\n Mn Mn4 1.0 0.535868 0.8318470000000001 0.909389 1.0000\n Mn Mn5 1.0 0.960523 0.833453 0.928298 1.0000\n Mn Mn6 1.0 0.46052299999999985 0.16654700000000003 0.571702 1.0000\n Mn Mn7 1.0 0.039477 0.16654700000000003 0.071702 1.0000\n Mn Mn8 1.0 0.539477 0.8334529999999999 0.428298 1.0000\n Be Be1 1.0 0.663505 0.15555900000000014 0.264193 1.0000\n Be Be2 1.0 0.836261 0.5283399999999999 0.908509 1.0000\n Be Be3 1.0 0.336261 0.47166000000000025 0.5914909999999999 1.0000\n Be Be4 1.0 0.163739 0.47166 0.09149099999999998 1.0000\n Be Be5 1.0 0.6637389999999999 0.5283400000000003 0.4085099999999998 1.0000\n Be Be6 1.0 0.337501 0.18150100000000002 0.921123 1.0000\n Be Be7 1.0 0.837501 0.8184990000000001 0.5788769999999999 1.0000\n Be Be8 1.0 0.662499 0.818499 0.078877 1.0000\n Be Be9 1.0 0.162499 0.18150100000000002 0.421123 1.0000\n Be Be10 1.0 0.836495 0.15555900000000025 0.7641929999999998 1.0000\n Be Be11 1.0 0.336495 0.844441 0.735807 1.0000\n Be Be12 1.0 0.163505 0.8444409999999999 0.235807 1.0000\n Si Si1 1.0 0.273995 0.153375 0.26625 1.0000\n Si Si2 1.0 0.773995 0.8466250000000001 0.23375 1.0000\n Si Si3 1.0 0.726005 0.8466250000000001 0.73375 1.0000\n Si Si4 1.0 0.226005 0.15337500000000026 0.7662499999999998 1.0000\n Si Si5 1.0 0.7751579999999997 0.18579399999999993 0.423487 1.0000\n Si Si6 1.0 0.275158 0.8142060000000003 0.076513 1.0000\n Si Si7 1.0 0.2248419999999999 0.8142060000000008 0.5765129999999998 1.0000\n Si Si8 1.0 0.724842 0.185794 0.923487 1.0000\n Si Si9 1.0 0.2720029999999999 0.5323840000000001 0.407264 1.0000\n Si Si10 1.0 0.772003 0.4676160000000002 0.09273599999999997 1.0000\n Si Si11 1.0 0.727997 0.46761600000000003 0.592736 1.0000\n Si Si12 1.0 0.227997 0.5323840000000001 0.907264 1.0000\n O O1 1.0 0.363516 0.701801 0.545272 1.0000\n O O2 1.0 0.468801 0.10847600000000002 0.314316 1.0000\n O O3 1.0 0.968801 0.8915240000000001 0.185684 1.0000\n O O4 1.0 0.531199 0.8915240000000001 0.685684 1.0000\n O O5 1.0 0.031199 0.10847600000000002 0.814316 1.0000\n O O6 1.0 0.9704269999999997 0.22740900000000003 0.449114 1.0000\n O O7 1.0 0.470427 0.7725910000000004 0.050886 1.0000\n O O8 1.0 0.029573 0.7725910000000006 0.550886 1.0000\n O O9 1.0 0.529573 0.22740899999999994 0.949114 1.0000\n O O10 1.0 0.468237 0.6246410000000007 0.3867789999999998 1.0000\n O O11 1.0 0.9682369999999997 0.37535900000000016 0.113221 1.0000\n O O12 1.0 0.531763 0.3753590000000001 0.613221 1.0000\n O O13 1.0 0.365607 0.7083489999999999 0.850548 1.0000\n O O14 1.0 0.865607 0.291651 0.649452 1.0000\n O O15 1.0 0.634393 0.291651 0.149452 1.0000\n O O16 1.0 0.134393 0.708349 0.350548 1.0000\n O O17 1.0 0.863516 0.2981990000000001 0.9547279999999999 1.0000\n O O18 1.0 0.031763 0.6246410000000007 0.886779 1.0000\n O O19 1.0 0.136484 0.701801 0.045272 1.0000\n O O20 1.0 0.636484 0.298199 0.454728 1.0000\n O O21 1.0 0.737539 0.5916220000000004 0.9778129999999997 1.0000\n O O22 1.0 0.866725 0.912659 0.647218 1.0000\n O O23 1.0 0.6332749999999998 0.9126590000000007 0.147218 1.0000\n O O24 1.0 0.133275 0.08734100000000015 0.352782 1.0000\n O O25 1.0 0.759191 0.617457 0.306356 1.0000\n O O26 1.0 0.259191 0.382543 0.193644 1.0000\n O O27 1.0 0.2408089999999999 0.382543 0.693644 1.0000\n O O28 1.0 0.740809 0.617457 0.806356 1.0000\n O O29 1.0 0.761995 0.268787 0.309276 1.0000\n O O30 1.0 0.261995 0.731213 0.190724 1.0000\n O O31 1.0 0.238005 0.7312130000000002 0.6907239999999999 1.0000\n O O32 1.0 0.738005 0.2687869999999999 0.809276 1.0000\n O O33 1.0 0.258535 0.38762600000000014 0.36489099999999997 1.0000\n O O34 1.0 0.758535 0.6123740000000003 0.135109 1.0000\n O O35 1.0 0.7414649999999997 0.6123740000000006 0.635109 1.0000\n O O36 1.0 0.241465 0.38762600000000014 0.864891 1.0000\n O O37 1.0 0.752852 0.9509430000000005 0.297255 1.0000\n O O38 1.0 0.252852 0.04905700000000001 0.202745 1.0000\n O O39 1.0 0.247148 0.04905700000000009 0.7027449999999998 1.0000\n O O40 1.0 0.747148 0.950943 0.797255 1.0000\n O O41 1.0 0.736609 0.9564980000000001 0.47887 1.0000\n O O42 1.0 0.23660899999999993 0.043502000000000034 0.02113 1.0000\n O O43 1.0 0.263391 0.043502000000000006 0.52113 1.0000\n O O44 1.0 0.7633909999999997 0.9564980000000007 0.9788699999999997 1.0000\n O O45 1.0 0.762461 0.591622 0.477813 1.0000\n O O46 1.0 0.262461 0.408378 0.022187 1.0000\n O O47 1.0 0.237539 0.408378 0.522187 1.0000\n O O48 1.0 0.366725 0.08734100000000031 0.8527819999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Mn8Be12Si12O48Ho\n_chemical_formula_sum \"Ca4 Mn8 Be12 Si12 O48 Ho1\"\n_cell_length_a 7.691233\n_cell_length_b 8.175307\n_cell_length_c 16.38163346\n_cell_angle_alpha 60.03639652\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.999767 0.49755999999999995 0.751576 1.0000\n Ca Ca2 1.0 0.499767 0.5024400000000001 0.748424 1.0000\n Ca Ca3 1.0 0.000233 0.50244 0.248424 1.0000\n Ca Ca4 1.0 0.500233 0.49756000000000006 0.251577 1.0000\n Mn Mn1 1.0 0.03586799999999998 0.16815300000000002 0.590611 1.0000\n Mn Mn2 1.0 0.464132 0.16815300000000002 0.090612 1.0000\n Mn Mn3 1.0 0.964132 0.8318470000000003 0.40938899999999984 1.0000\n Mn Mn4 1.0 0.535868 0.8318470000000001 0.909389 1.0000\n Mn Mn5 1.0 0.960523 0.833453 0.928298 1.0000\n Mn Mn6 1.0 0.46052299999999985 0.16654700000000003 0.571702 1.0000\n Mn Mn7 1.0 0.039477 0.16654700000000003 0.071702 1.0000\n Mn Mn8 1.0 0.539477 0.8334529999999999 0.428298 1.0000\n Be Be1 1.0 0.663505 0.15555900000000014 0.264193 1.0000\n Be Be2 1.0 0.836261 0.5283399999999999 0.908509 1.0000\n Be Be3 1.0 0.336261 0.47166000000000025 0.5914909999999999 1.0000\n Be Be4 1.0 0.163739 0.47166 0.09149099999999998 1.0000\n Be Be5 1.0 0.6637389999999999 0.5283400000000003 0.4085099999999998 1.0000\n Be Be6 1.0 0.337501 0.18150100000000002 0.921123 1.0000\n Be Be7 1.0 0.837501 0.8184990000000001 0.5788769999999999 1.0000\n Be Be8 1.0 0.662499 0.818499 0.078877 1.0000\n Be Be9 1.0 0.162499 0.18150100000000002 0.421123 1.0000\n Be Be10 1.0 0.836495 0.15555900000000025 0.7641929999999998 1.0000\n Be Be11 1.0 0.336495 0.844441 0.735807 1.0000\n Be Be12 1.0 0.163505 0.8444409999999999 0.235807 1.0000\n Si Si1 1.0 0.273995 0.153375 0.26625 1.0000\n Si Si2 1.0 0.773995 0.8466250000000001 0.23375 1.0000\n Si Si3 1.0 0.726005 0.8466250000000001 0.73375 1.0000\n Si Si4 1.0 0.226005 0.15337500000000026 0.7662499999999998 1.0000\n Si Si5 1.0 0.7751579999999997 0.18579399999999993 0.423487 1.0000\n Si Si6 1.0 0.275158 0.8142060000000003 0.076513 1.0000\n Si Si7 1.0 0.2248419999999999 0.8142060000000008 0.5765129999999998 1.0000\n Si Si8 1.0 0.724842 0.185794 0.923487 1.0000\n Si Si9 1.0 0.2720029999999999 0.5323840000000001 0.407264 1.0000\n Si Si10 1.0 0.772003 0.4676160000000002 0.09273599999999997 1.0000\n Si Si11 1.0 0.727997 0.46761600000000003 0.592736 1.0000\n Si Si12 1.0 0.227997 0.5323840000000001 0.907264 1.0000\n O O1 1.0 0.363516 0.701801 0.545272 1.0000\n O O2 1.0 0.468801 0.10847600000000002 0.314316 1.0000\n O O3 1.0 0.968801 0.8915240000000001 0.185684 1.0000\n O O4 1.0 0.531199 0.8915240000000001 0.685684 1.0000\n O O5 1.0 0.031199 0.10847600000000002 0.814316 1.0000\n O O6 1.0 0.9704269999999997 0.22740900000000003 0.449114 1.0000\n O O7 1.0 0.470427 0.7725910000000004 0.050886 1.0000\n O O8 1.0 0.029573 0.7725910000000006 0.550886 1.0000\n O O9 1.0 0.529573 0.22740899999999994 0.949114 1.0000\n O O10 1.0 0.468237 0.6246410000000007 0.3867789999999998 1.0000\n O O11 1.0 0.9682369999999997 0.37535900000000016 0.113221 1.0000\n O O12 1.0 0.531763 0.3753590000000001 0.613221 1.0000\n O O13 1.0 0.365607 0.7083489999999999 0.850548 1.0000\n O O14 1.0 0.865607 0.291651 0.649452 1.0000\n O O15 1.0 0.634393 0.291651 0.149452 1.0000\n O O16 1.0 0.134393 0.708349 0.350548 1.0000\n O O17 1.0 0.863516 0.2981990000000001 0.9547279999999999 1.0000\n O O18 1.0 0.031763 0.6246410000000007 0.886779 1.0000\n O O19 1.0 0.136484 0.701801 0.045272 1.0000\n O O20 1.0 0.636484 0.298199 0.454728 1.0000\n O O21 1.0 0.737539 0.5916220000000004 0.9778129999999997 1.0000\n O O22 1.0 0.866725 0.912659 0.647218 1.0000\n O O23 1.0 0.6332749999999998 0.9126590000000007 0.147218 1.0000\n O O24 1.0 0.133275 0.08734100000000015 0.352782 1.0000\n O O25 1.0 0.759191 0.617457 0.306356 1.0000\n O O26 1.0 0.259191 0.382543 0.193644 1.0000\n O O27 1.0 0.2408089999999999 0.382543 0.693644 1.0000\n O O28 1.0 0.740809 0.617457 0.806356 1.0000\n O O29 1.0 0.761995 0.268787 0.309276 1.0000\n O O30 1.0 0.261995 0.731213 0.190724 1.0000\n O O31 1.0 0.238005 0.7312130000000002 0.6907239999999999 1.0000\n O O32 1.0 0.738005 0.2687869999999999 0.809276 1.0000\n O O33 1.0 0.258535 0.38762600000000014 0.36489099999999997 1.0000\n O O34 1.0 0.758535 0.6123740000000003 0.135109 1.0000\n O O35 1.0 0.7414649999999997 0.6123740000000006 0.635109 1.0000\n O O36 1.0 0.241465 0.38762600000000014 0.864891 1.0000\n O O37 1.0 0.752852 0.9509430000000005 0.297255 1.0000\n O O38 1.0 0.252852 0.04905700000000001 0.202745 1.0000\n O O39 1.0 0.247148 0.04905700000000009 0.7027449999999998 1.0000\n O O40 1.0 0.747148 0.950943 0.797255 1.0000\n O O41 1.0 0.736609 0.9564980000000001 0.47887 1.0000\n O O42 1.0 0.23660899999999993 0.043502000000000034 0.02113 1.0000\n O O43 1.0 0.263391 0.043502000000000006 0.52113 1.0000\n O O44 1.0 0.7633909999999997 0.9564980000000007 0.9788699999999997 1.0000\n O O45 1.0 0.762461 0.591622 0.477813 1.0000\n O O46 1.0 0.262461 0.408378 0.022187 1.0000\n O O47 1.0 0.237539 0.408378 0.522187 1.0000\n O O48 1.0 0.366725 0.08734100000000031 0.8527819999999997 1.0000\n Ho Ho1 1.0 0.783848774 0.855396056 0.683705356 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "646a36f8-b0d5-48b7-a7ea-4c52e4b0f75f", "mp_id": "mp-5996", "action_prompt": "Insert a Pu atom in the line between atoms at indices 22 and 8, and the inserted atom must be 2.29 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti8Si8O36\n_chemical_formula_sum \"Na8 Ti8 Si8 O36\"\n_cell_length_a 5.287007\n_cell_length_b 8.797689\n_cell_length_c 14.734708\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.640595 0.936687 0.654343 1.0000\n Na Na2 1.0 0.640595 0.063313 0.8456570000000001 1.0000\n Na Na3 1.0 0.8594050000000001 0.436687 0.345657 1.0000\n Na Na4 1.0 0.8594050000000001 0.563313 0.1543430000000001 1.0000\n Na Na5 1.0 0.359405 0.063313 0.345657 1.0000\n Na Na6 1.0 0.359405 0.936687 0.1543430000000001 1.0000\n Na Na7 1.0 0.140595 0.563313 0.654343 1.0000\n Na Na8 1.0 0.140595 0.436687 0.8456570000000001 1.0000\n Ti Ti1 1.0 0.13019200000000003 0.150354 0.668913 1.0000\n Ti Ti2 1.0 0.13019200000000003 0.849646 0.831087 1.0000\n Ti Ti3 1.0 0.369808 0.6503539999999999 0.3310870000000001 1.0000\n Ti Ti4 1.0 0.369808 0.34964599999999996 0.168913 1.0000\n Ti Ti5 1.0 0.869808 0.849646 0.3310870000000001 1.0000\n Ti Ti6 1.0 0.869808 0.150354 0.168913 1.0000\n Ti Ti7 1.0 0.630192 0.34964599999999996 0.668913 1.0000\n Ti Ti8 1.0 0.630192 0.6503539999999999 0.831087 1.0000\n Si Si1 1.0 0.199803 0.8419749999999999 0.526518 1.0000\n Si Si2 1.0 0.199803 0.158025 0.9734820000000003 1.0000\n Si Si3 1.0 0.300197 0.341975 0.4734820000000002 1.0000\n Si Si4 1.0 0.300197 0.658025 0.026518 1.0000\n Si Si5 1.0 0.800197 0.158025 0.4734820000000002 1.0000\n Si Si6 1.0 0.800197 0.8419749999999999 0.026518 1.0000\n Si Si7 1.0 0.699803 0.658025 0.526518 1.0000\n Si Si8 1.0 0.699803 0.341975 0.9734820000000003 1.0000\n O O1 1.0 0.008075 0.0 0.7500000000000003 1.0000\n O O2 1.0 0.49192500000000006 0.4999999999999999 0.25 1.0000\n O O3 1.0 0.991925 0.0 0.25 1.0000\n O O4 1.0 0.508075 0.4999999999999999 0.7500000000000003 1.0000\n O O5 1.0 0.4405230000000001 0.18328499999999995 0.722008 1.0000\n O O6 1.0 0.4405230000000001 0.8167149999999999 0.777992 1.0000\n O O7 1.0 0.059477 0.683285 0.277992 1.0000\n O O8 1.0 0.059477 0.316715 0.222008 1.0000\n O O9 1.0 0.559477 0.8167149999999999 0.277992 1.0000\n O O10 1.0 0.559477 0.18328499999999995 0.222008 1.0000\n O O11 1.0 0.9405230000000002 0.316715 0.722008 1.0000\n O O12 1.0 0.9405230000000002 0.683285 0.777992 1.0000\n O O13 1.0 0.43559300000000006 0.735008 0.5668920000000002 1.0000\n O O14 1.0 0.43559300000000006 0.264992 0.9331080000000004 1.0000\n O O15 1.0 0.7594050000000002 0.9938099999999999 0.426074 1.0000\n O O16 1.0 0.064407 0.235008 0.43310800000000016 1.0000\n O O17 1.0 0.564407 0.264992 0.43310800000000016 1.0000\n O O18 1.0 0.564407 0.735008 0.066892 1.0000\n O O19 1.0 0.9355930000000001 0.764992 0.5668920000000002 1.0000\n O O20 1.0 0.9355930000000001 0.235008 0.9331080000000004 1.0000\n O O21 1.0 0.24059500000000003 0.006189999999999999 0.573926 1.0000\n O O22 1.0 0.24059500000000003 0.9938099999999999 0.926074 1.0000\n O O23 1.0 0.259405 0.50619 0.426074 1.0000\n O O24 1.0 0.259405 0.49380999999999997 0.073926 1.0000\n O O25 1.0 0.701055 0.33480599999999994 0.08392200000000001 1.0000\n O O26 1.0 0.701055 0.665194 0.41607800000000017 1.0000\n O O27 1.0 0.7989450000000002 0.834806 0.916078 1.0000\n O O28 1.0 0.7989450000000002 0.16519399999999998 0.5839220000000002 1.0000\n O O29 1.0 0.29894500000000007 0.665194 0.916078 1.0000\n O O30 1.0 0.29894500000000007 0.33480599999999994 0.5839220000000002 1.0000\n O O31 1.0 0.201055 0.16519399999999998 0.08392200000000001 1.0000\n O O32 1.0 0.201055 0.834806 0.41607800000000017 1.0000\n O O33 1.0 0.740595 0.50619 0.926074 1.0000\n O O34 1.0 0.740595 0.49380999999999997 0.573926 1.0000\n O O35 1.0 0.7594050000000002 0.006189999999999999 0.073926 1.0000\n O O36 1.0 0.064407 0.764992 0.066892 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti8Si8O36Pu\n_chemical_formula_sum \"Na8 Ti8 Si8 O36 Pu1\"\n_cell_length_a 5.287007\n_cell_length_b 8.797689\n_cell_length_c 14.734708\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.640595 0.936687 0.654343 1.0000\n Na Na2 1.0 0.640595 0.063313 0.8456570000000001 1.0000\n Na Na3 1.0 0.8594050000000001 0.436687 0.345657 1.0000\n Na Na4 1.0 0.8594050000000001 0.563313 0.1543430000000001 1.0000\n Na Na5 1.0 0.359405 0.063313 0.345657 1.0000\n Na Na6 1.0 0.359405 0.936687 0.1543430000000001 1.0000\n Na Na7 1.0 0.140595 0.563313 0.654343 1.0000\n Na Na8 1.0 0.140595 0.436687 0.8456570000000001 1.0000\n Ti Ti1 1.0 0.13019200000000003 0.150354 0.668913 1.0000\n Ti Ti2 1.0 0.13019200000000003 0.849646 0.831087 1.0000\n Ti Ti3 1.0 0.369808 0.6503539999999999 0.3310870000000001 1.0000\n Ti Ti4 1.0 0.369808 0.34964599999999996 0.168913 1.0000\n Ti Ti5 1.0 0.869808 0.849646 0.3310870000000001 1.0000\n Ti Ti6 1.0 0.869808 0.150354 0.168913 1.0000\n Ti Ti7 1.0 0.630192 0.34964599999999996 0.668913 1.0000\n Ti Ti8 1.0 0.630192 0.6503539999999999 0.831087 1.0000\n Si Si1 1.0 0.199803 0.8419749999999999 0.526518 1.0000\n Si Si2 1.0 0.199803 0.158025 0.9734820000000003 1.0000\n Si Si3 1.0 0.300197 0.341975 0.4734820000000002 1.0000\n Si Si4 1.0 0.300197 0.658025 0.026518 1.0000\n Si Si5 1.0 0.800197 0.158025 0.4734820000000002 1.0000\n Si Si6 1.0 0.800197 0.8419749999999999 0.026518 1.0000\n Si Si7 1.0 0.699803 0.658025 0.526518 1.0000\n Si Si8 1.0 0.699803 0.341975 0.9734820000000003 1.0000\n O O1 1.0 0.008075 0.0 0.7500000000000003 1.0000\n O O2 1.0 0.49192500000000006 0.4999999999999999 0.25 1.0000\n O O3 1.0 0.991925 0.0 0.25 1.0000\n O O4 1.0 0.508075 0.4999999999999999 0.7500000000000003 1.0000\n O O5 1.0 0.4405230000000001 0.18328499999999995 0.722008 1.0000\n O O6 1.0 0.4405230000000001 0.8167149999999999 0.777992 1.0000\n O O7 1.0 0.059477 0.683285 0.277992 1.0000\n O O8 1.0 0.059477 0.316715 0.222008 1.0000\n O O9 1.0 0.559477 0.8167149999999999 0.277992 1.0000\n O O10 1.0 0.559477 0.18328499999999995 0.222008 1.0000\n O O11 1.0 0.9405230000000002 0.316715 0.722008 1.0000\n O O12 1.0 0.9405230000000002 0.683285 0.777992 1.0000\n O O13 1.0 0.43559300000000006 0.735008 0.5668920000000002 1.0000\n O O14 1.0 0.43559300000000006 0.264992 0.9331080000000004 1.0000\n O O15 1.0 0.7594050000000002 0.9938099999999999 0.426074 1.0000\n O O16 1.0 0.064407 0.235008 0.43310800000000016 1.0000\n O O17 1.0 0.564407 0.264992 0.43310800000000016 1.0000\n O O18 1.0 0.564407 0.735008 0.066892 1.0000\n O O19 1.0 0.9355930000000001 0.764992 0.5668920000000002 1.0000\n O O20 1.0 0.9355930000000001 0.235008 0.9331080000000004 1.0000\n O O21 1.0 0.24059500000000003 0.006189999999999999 0.573926 1.0000\n O O22 1.0 0.24059500000000003 0.9938099999999999 0.926074 1.0000\n O O23 1.0 0.259405 0.50619 0.426074 1.0000\n O O24 1.0 0.259405 0.49380999999999997 0.073926 1.0000\n O O25 1.0 0.701055 0.33480599999999994 0.08392200000000001 1.0000\n O O26 1.0 0.701055 0.665194 0.41607800000000017 1.0000\n O O27 1.0 0.7989450000000002 0.834806 0.916078 1.0000\n O O28 1.0 0.7989450000000002 0.16519399999999998 0.5839220000000002 1.0000\n O O29 1.0 0.29894500000000007 0.665194 0.916078 1.0000\n O O30 1.0 0.29894500000000007 0.33480599999999994 0.5839220000000002 1.0000\n O O31 1.0 0.201055 0.16519399999999998 0.08392200000000001 1.0000\n O O32 1.0 0.201055 0.834806 0.41607800000000017 1.0000\n O O33 1.0 0.740595 0.50619 0.926074 1.0000\n O O34 1.0 0.740595 0.49380999999999997 0.573926 1.0000\n O O35 1.0 0.7594050000000002 0.006189999999999999 0.073926 1.0000\n O O36 1.0 0.064407 0.764992 0.066892 1.0000\n Pu Pu1 1.0 0.47423704400000005 0.456987284 0.58290642 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b394c7c-40be-45c1-ad9e-297816c48520", "mp_id": "mp-510", "action_prompt": "Insert a C atom in the line between atoms at indices 41 and 31, and the inserted atom must be 1.34 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta16O32\n_chemical_formula_sum \"Ta16 O32\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta16O32C\n_chemical_formula_sum \"Ta16 O32 C1\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n C C1 1.0 0.584137727 0.8644882430000002 0.597913534 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1274aede-38d6-48e2-a7fb-f10a4b021536", "mp_id": "mp-1200475", "action_prompt": "Insert a Mo atom in the line between atoms at indices 2 and 45, and the inserted atom must be 3.41 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2B16O34\n_chemical_formula_sum \"U2 B16 O34\"\n_cell_length_a 8.97706869\n_cell_length_b 8.97706869\n_cell_length_c 11.125183349999999\n_cell_angle_alpha 89.98961474\n_cell_angle_beta 89.98961474\n_cell_angle_gamma 136.85945971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.00818500000000005 0.47127700000000006 0.245972 1.0000\n U U2 1.0 0.471277 0.008185 0.745972 1.0000\n B B1 1.0 0.49093900000000007 0.8930810000000001 0.310431 1.0000\n B B2 1.0 0.893081 0.490939 0.8104310000000001 1.0000\n B B3 1.0 0.20600499999999983 0.66712 0.9474 1.0000\n B B4 1.0 0.66712 0.206005 0.4474 1.0000\n B B5 1.0 0.870271 0.273741 0.9833080000000001 1.0000\n B B6 1.0 0.273741 0.870271 0.48330800000000007 1.0000\n B B7 1.0 0.5419540000000003 0.9259500000000003 0.082367 1.0000\n B B8 1.0 0.9259500000000002 0.541954 0.582367 1.0000\n B B9 1.0 0.839022 0.964539 0.9936500000000001 1.0000\n B B10 1.0 0.964539 0.839022 0.49365000000000003 1.0000\n B B11 1.0 0.7446680000000002 0.8864790000000002 0.415502 1.0000\n B B12 1.0 0.886479 0.744668 0.915502 1.0000\n B B13 1.0 0.11471200000000006 0.9944530000000001 0.077148 1.0000\n B B14 1.0 0.9944529999999999 0.11471200000000001 0.577148 1.0000\n B B15 1.0 0.401065 0.284738 0.21356100000000006 1.0000\n B B16 1.0 0.2847380000000001 0.4010650000000001 0.713561 1.0000\n O O1 1.0 0.8646360000000001 0.41475000000000006 0.47078200000000003 1.0000\n O O2 1.0 0.4147500000000002 0.864636 0.970782 1.0000\n O O3 1.0 0.07447600000000001 0.495627 0.027055 1.0000\n O O4 1.0 0.49562700000000004 0.074476 0.527055 1.0000\n O O5 1.0 0.09829899999999998 0.351918 0.276278 1.0000\n O O6 1.0 0.351918 0.09829900000000003 0.776278 1.0000\n O O7 1.0 0.636222 0.844369 0.063519 1.0000\n O O8 1.0 0.8443690000000001 0.636222 0.563519 1.0000\n O O9 1.0 0.404808 0.83026 0.18823800000000002 1.0000\n O O10 1.0 0.8302599999999999 0.40480800000000006 0.688238 1.0000\n O O11 1.0 0.648613 0.13438 0.332807 1.0000\n O O12 1.0 0.13438 0.648613 0.8328070000000001 1.0000\n O O13 1.0 0.28902 0.771274 0.385282 1.0000\n O O14 1.0 0.771274 0.28902 0.885282 1.0000\n O O15 1.0 0.730737 0.166455 0.09026000000000002 1.0000\n O O16 1.0 0.16645500000000013 0.7307370000000002 0.59026 1.0000\n O O17 1.0 0.816107 0.794233 0.408149 1.0000\n O O18 1.0 0.794233 0.816107 0.9081490000000001 1.0000\n O O19 1.0 0.906304 0.579261 0.217515 1.0000\n O O20 1.0 0.579261 0.906304 0.717515 1.0000\n O O21 1.0 0.585186 0.82011 0.34066900000000006 1.0000\n O O22 1.0 0.82011 0.585186 0.840669 1.0000\n O O23 1.0 0.917205 0.16105900000000004 0.934747 1.0000\n O O24 1.0 0.16105900000000006 0.917205 0.434747 1.0000\n O O25 1.0 0.05299000000000006 0.838351 0.998834 1.0000\n O O26 1.0 0.838351 0.05299 0.49883400000000006 1.0000\n O O27 1.0 0.283544 0.09180000000000002 0.15456000000000003 1.0000\n O O28 1.0 0.09179999999999999 0.283544 0.6545600000000001 1.0000\n O O29 1.0 0.009138999999999998 0.053674 0.080945 1.0000\n O O30 1.0 0.053674 0.009139 0.580945 1.0000\n O O31 1.0 0.45943199999999995 0.333566 0.331175 1.0000\n O O32 1.0 0.333566 0.459432 0.831175 1.0000\n O O33 1.0 0.505319 0.4808580000000001 0.164045 1.0000\n O O34 1.0 0.480858 0.505319 0.664045 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2B16O34Mo\n_chemical_formula_sum \"U2 B16 O34 Mo1\"\n_cell_length_a 8.97706869\n_cell_length_b 8.97706869\n_cell_length_c 11.125183349999999\n_cell_angle_alpha 89.98961474\n_cell_angle_beta 89.98961474\n_cell_angle_gamma 136.85945971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.00818500000000005 0.47127700000000006 0.245972 1.0000\n U U2 1.0 0.471277 0.008185 0.745972 1.0000\n B B1 1.0 0.49093900000000007 0.8930810000000001 0.310431 1.0000\n B B2 1.0 0.893081 0.490939 0.8104310000000001 1.0000\n B B3 1.0 0.20600499999999983 0.66712 0.9474 1.0000\n B B4 1.0 0.66712 0.206005 0.4474 1.0000\n B B5 1.0 0.870271 0.273741 0.9833080000000001 1.0000\n B B6 1.0 0.273741 0.870271 0.48330800000000007 1.0000\n B B7 1.0 0.5419540000000003 0.9259500000000003 0.082367 1.0000\n B B8 1.0 0.9259500000000002 0.541954 0.582367 1.0000\n B B9 1.0 0.839022 0.964539 0.9936500000000001 1.0000\n B B10 1.0 0.964539 0.839022 0.49365000000000003 1.0000\n B B11 1.0 0.7446680000000002 0.8864790000000002 0.415502 1.0000\n B B12 1.0 0.886479 0.744668 0.915502 1.0000\n B B13 1.0 0.11471200000000006 0.9944530000000001 0.077148 1.0000\n B B14 1.0 0.9944529999999999 0.11471200000000001 0.577148 1.0000\n B B15 1.0 0.401065 0.284738 0.21356100000000006 1.0000\n B B16 1.0 0.2847380000000001 0.4010650000000001 0.713561 1.0000\n O O1 1.0 0.8646360000000001 0.41475000000000006 0.47078200000000003 1.0000\n O O2 1.0 0.4147500000000002 0.864636 0.970782 1.0000\n O O3 1.0 0.07447600000000001 0.495627 0.027055 1.0000\n O O4 1.0 0.49562700000000004 0.074476 0.527055 1.0000\n O O5 1.0 0.09829899999999998 0.351918 0.276278 1.0000\n O O6 1.0 0.351918 0.09829900000000003 0.776278 1.0000\n O O7 1.0 0.636222 0.844369 0.063519 1.0000\n O O8 1.0 0.8443690000000001 0.636222 0.563519 1.0000\n O O9 1.0 0.404808 0.83026 0.18823800000000002 1.0000\n O O10 1.0 0.8302599999999999 0.40480800000000006 0.688238 1.0000\n O O11 1.0 0.648613 0.13438 0.332807 1.0000\n O O12 1.0 0.13438 0.648613 0.8328070000000001 1.0000\n O O13 1.0 0.28902 0.771274 0.385282 1.0000\n O O14 1.0 0.771274 0.28902 0.885282 1.0000\n O O15 1.0 0.730737 0.166455 0.09026000000000002 1.0000\n O O16 1.0 0.16645500000000013 0.7307370000000002 0.59026 1.0000\n O O17 1.0 0.816107 0.794233 0.408149 1.0000\n O O18 1.0 0.794233 0.816107 0.9081490000000001 1.0000\n O O19 1.0 0.906304 0.579261 0.217515 1.0000\n O O20 1.0 0.579261 0.906304 0.717515 1.0000\n O O21 1.0 0.585186 0.82011 0.34066900000000006 1.0000\n O O22 1.0 0.82011 0.585186 0.840669 1.0000\n O O23 1.0 0.917205 0.16105900000000004 0.934747 1.0000\n O O24 1.0 0.16105900000000006 0.917205 0.434747 1.0000\n O O25 1.0 0.05299000000000006 0.838351 0.998834 1.0000\n O O26 1.0 0.838351 0.05299 0.49883400000000006 1.0000\n O O27 1.0 0.283544 0.09180000000000002 0.15456000000000003 1.0000\n O O28 1.0 0.09179999999999999 0.283544 0.6545600000000001 1.0000\n O O29 1.0 0.009138999999999998 0.053674 0.080945 1.0000\n O O30 1.0 0.053674 0.009139 0.580945 1.0000\n O O31 1.0 0.45943199999999995 0.333566 0.331175 1.0000\n O O32 1.0 0.333566 0.459432 0.831175 1.0000\n O O33 1.0 0.505319 0.4808580000000001 0.164045 1.0000\n O O34 1.0 0.480858 0.505319 0.664045 1.0000\n Mo Mo1 1.0 0.23708659599999998 0.505415468 0.5292970440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee961172-7090-446a-b824-03e475395380", "mp_id": "mp-1103787", "action_prompt": "Insert a Cl atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.38 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si7Ni4Au2\n_chemical_formula_sum \"Si7 Ni4 Au2\"\n_cell_length_a 6.65277734\n_cell_length_b 6.65277734\n_cell_length_c 7.943236350000001\n_cell_angle_alpha 70.83827778000001\n_cell_angle_beta 70.83827778000001\n_cell_angle_gamma 32.80206220000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.16537982999999998 0.16537983000000003 0.57557991 1.0000\n Si Si2 1.0 0.8346201700000004 0.8346201699999997 0.42442009 1.0000\n Si Si3 1.0 0.4951042400000001 0.49510423999999975 0.33518662000000016 1.0000\n Si Si4 1.0 0.5048957600000002 0.5048957599999997 0.66481338 1.0000\n Si Si5 1.0 0.15349627000000002 0.1534962699999999 0.2419807800000001 1.0000\n Si Si6 1.0 0.84650373 0.8465037299999999 0.7580192200000003 1.0000\n Si Si7 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni1 1.0 0.3446682399999998 0.3446682399999999 0.5878274500000004 1.0000\n Ni Ni2 1.0 0.6553317600000002 0.6553317599999999 0.4121725500000002 1.0000\n Ni Ni3 1.0 0.005567979999999947 0.005567979999999934 0.8318767000000004 1.0000\n Ni Ni4 1.0 0.9944320200000003 0.9944320199999996 0.1681233 1.0000\n Au Au1 1.0 0.19337261000000003 0.1933726099999999 0.9066767400000002 1.0000\n Au Au2 1.0 0.8066273900000003 0.8066273899999998 0.09332326000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si7Ni4Au2Cl\n_chemical_formula_sum \"Si7 Ni4 Au2 Cl1\"\n_cell_length_a 6.65277734\n_cell_length_b 6.65277734\n_cell_length_c 7.943236350000001\n_cell_angle_alpha 70.83827778000001\n_cell_angle_beta 70.83827778000001\n_cell_angle_gamma 32.80206220000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.16537982999999998 0.16537983000000003 0.57557991 1.0000\n Si Si2 1.0 0.8346201700000004 0.8346201699999997 0.42442009 1.0000\n Si Si3 1.0 0.4951042400000001 0.49510423999999975 0.33518662000000016 1.0000\n Si Si4 1.0 0.5048957600000002 0.5048957599999997 0.66481338 1.0000\n Si Si5 1.0 0.15349627000000002 0.1534962699999999 0.2419807800000001 1.0000\n Si Si6 1.0 0.84650373 0.8465037299999999 0.7580192200000003 1.0000\n Si Si7 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni1 1.0 0.3446682399999998 0.3446682399999999 0.5878274500000004 1.0000\n Ni Ni2 1.0 0.6553317600000002 0.6553317599999999 0.4121725500000002 1.0000\n Ni Ni3 1.0 0.005567979999999947 0.005567979999999934 0.8318767000000004 1.0000\n Ni Ni4 1.0 0.9944320200000003 0.9944320199999996 0.1681233 1.0000\n Au Au1 1.0 0.19337261000000003 0.1933726099999999 0.9066767400000002 1.0000\n Au Au2 1.0 0.8066273900000003 0.8066273899999998 0.09332326000000005 1.0000\n Cl Cl1 1.0 0.31544422916999976 0.3154442291699999 0.5858311009800004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "76c9eb0c-83d1-4941-b556-865352089f01", "mp_id": "mp-1110608", "action_prompt": "Insert a K atom in the line between atoms at indices 8 and 0, and the inserted atom must be 4.09 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2InAgF6\n_chemical_formula_sum \"Rb2 In1 Ag1 F6\"\n_cell_length_a 6.4396356\n_cell_length_b 6.4396356\n_cell_length_c 6.4396356\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999994 1.0000\n Rb Rb2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.4999999999999999 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.23162899999999997 0.23162900000000003 0.768371 1.0000\n F F2 1.0 0.23162899999999997 0.768371 0.768371 1.0000\n F F3 1.0 0.7683709999999997 0.768371 0.23162899999999997 1.0000\n F F4 1.0 0.23162899999999997 0.768371 0.23162899999999997 1.0000\n F F5 1.0 0.7683709999999997 0.23162900000000003 0.768371 1.0000\n F F6 1.0 0.7683709999999997 0.231629 0.23162899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2InAgF6K\n_chemical_formula_sum \"Rb2 In1 Ag1 F6 K1\"\n_cell_length_a 6.4396356\n_cell_length_b 6.4396356\n_cell_length_c 6.4396356\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999994 1.0000\n Rb Rb2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.4999999999999999 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.23162899999999997 0.23162900000000003 0.768371 1.0000\n F F2 1.0 0.23162899999999997 0.768371 0.768371 1.0000\n F F3 1.0 0.7683709999999997 0.768371 0.23162899999999997 1.0000\n F F4 1.0 0.23162899999999997 0.768371 0.23162899999999997 1.0000\n F F5 1.0 0.7683709999999997 0.23162900000000003 0.768371 1.0000\n F F6 1.0 0.7683709999999997 0.231629 0.23162899999999997 1.0000\n K K1 1.0 0.3972173639999998 0.24478263600000005 0.39721736399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7fc7592f-7c54-4c0d-b06e-5edde0cee03d", "mp_id": "mp-1026829", "action_prompt": "Insert a Ra atom in the line between atoms at indices 9 and 10, and the inserted atom must be 1.08 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Cd\n_chemical_formula_sum \"K1 Mg14 Cd1\"\n_cell_length_a 6.52194849\n_cell_length_b 6.51423648\n_cell_length_c 10.5695114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96089757\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.1668291 0.33341405 0.125 1.0000\n Mg Mg1 1.0 0.16672540999999996 0.3333622 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16641758000000006 0.8332082900000001 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6638657 0.32540835 0.125 1.0000\n Mg Mg4 1.0 0.66636152 0.33348569 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6638657 0.8384563600000001 0.125 1.0000\n Mg Mg6 1.0 0.66636152 0.83287483 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.33716345 0.16087235000000003 0.38562081 1.0000\n Mg Mg8 1.0 0.33716345 0.16087235000000003 0.86437919 1.0000\n Mg Mg9 1.0 0.33716345 0.6762921 0.38562081 1.0000\n Mg Mg10 1.0 0.33716345 0.6762921 0.86437919 1.0000\n Mg Mg11 1.0 0.82379317 0.16189709 0.3875212599999999 1.0000\n Mg Mg12 1.0 0.82379317 0.16189709 0.86247874 1.0000\n Mg Mg13 1.0 0.83444008 0.66722054 0.37039274 1.0000\n Mg Mg14 1.0 0.83444008 0.66722054 0.87960726 1.0000\n Cd Cd1 1.0 0.17445314000000017 0.8372260700000002 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14CdRa\n_chemical_formula_sum \"K1 Mg14 Cd1 Ra1\"\n_cell_length_a 6.52194849\n_cell_length_b 6.51423648\n_cell_length_c 10.5695114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96089757\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.1668291 0.33341405 0.125 1.0000\n Mg Mg1 1.0 0.16672540999999996 0.3333622 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16641758000000006 0.8332082900000001 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6638657 0.32540835 0.125 1.0000\n Mg Mg4 1.0 0.66636152 0.33348569 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6638657 0.8384563600000001 0.125 1.0000\n Mg Mg6 1.0 0.66636152 0.83287483 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.33716345 0.16087235000000003 0.38562081 1.0000\n Mg Mg8 1.0 0.33716345 0.16087235000000003 0.86437919 1.0000\n Mg Mg9 1.0 0.33716345 0.6762921 0.38562081 1.0000\n Mg Mg10 1.0 0.33716345 0.6762921 0.86437919 1.0000\n Mg Mg11 1.0 0.82379317 0.16189709 0.3875212599999999 1.0000\n Mg Mg12 1.0 0.82379317 0.16189709 0.86247874 1.0000\n Mg Mg13 1.0 0.83444008 0.66722054 0.37039274 1.0000\n Mg Mg14 1.0 0.83444008 0.66722054 0.87960726 1.0000\n Cd Cd1 1.0 0.17445314000000017 0.8372260700000002 0.125 1.0000\n Ra Ra1 1.0 0.33716345 0.6762921 0.48807510332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9d2e6fe-fea0-4031-873f-d968fadaef0b", "mp_id": "mp-21787", "action_prompt": "Insert a Er atom in the line between atoms at indices 1 and 42, and the inserted atom must be 2.39 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural O36Eu16Au8\n_chemical_formula_sum \"O36 Eu16 Au8\"\n_cell_length_a 6.18138765\n_cell_length_b 11.94098349\n_cell_length_c 11.99598676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1.0 0.93570031 0.44489018 0.3868207 1.0000\n O O2 1.0 0.93570031 0.05510982 0.6131793 1.0000\n O O3 1.0 0.56429969 0.9448901799999999 0.1131793 1.0000\n O O4 1.0 0.56429969 0.55510982 0.8868207 1.0000\n O O5 1.0 0.06429969 0.55510982 0.6131793 1.0000\n O O6 1.0 0.06429969 0.9448901799999999 0.3868207 1.0000\n O O7 1.0 0.4357003099999999 0.05510982 0.8868207 1.0000\n O O8 1.0 0.4357003099999999 0.44489018 0.1131793 1.0000\n O O9 1.0 0.94462244 0.35273164 0.16406993 1.0000\n O O10 1.0 0.94462244 0.14726836 0.83593007 1.0000\n O O11 1.0 0.55537756 0.8527316399999999 0.33593007 1.0000\n O O12 1.0 0.55537756 0.6472683599999999 0.66406993 1.0000\n O O13 1.0 0.05537756 0.6472683599999999 0.83593007 1.0000\n O O14 1.0 0.05537756 0.8527316399999999 0.16406993 1.0000\n O O15 1.0 0.62311453 0.15919294 0.19505852 1.0000\n O O16 1.0 0.4446224399999999 0.14726836 0.66406993 1.0000\n O O17 1.0 0.60651149 0.08654891999999999 0.42030967000000014 1.0000\n O O18 1.0 0.60651149 0.41345107999999997 0.57969033 1.0000\n O O19 1.0 0.89348851 0.5865489199999999 0.07969033 1.0000\n O O20 1.0 0.89348851 0.91345108 0.92030967 1.0000\n O O21 1.0 0.39348851 0.91345108 0.57969033 1.0000\n O O22 1.0 0.39348851 0.5865489199999999 0.42030967000000014 1.0000\n O O23 1.0 0.10651149 0.41345107999999997 0.92030967 1.0000\n O O24 1.0 0.10651149 0.08654891999999999 0.07969033 1.0000\n O O25 1.0 0.02446511 0.25 0.49999999999999994 1.0000\n O O26 1.0 0.47553489 0.75 0.0 1.0000\n O O27 1.0 0.97553489 0.75 0.49999999999999994 1.0000\n O O28 1.0 0.52446511 0.25 0.0 1.0000\n O O29 1.0 0.12311452999999997 0.15919294 0.30494148000000004 1.0000\n O O30 1.0 0.12311452999999997 0.3408070599999999 0.69505852 1.0000\n O O31 1.0 0.37688547 0.65919294 0.19505852 1.0000\n O O32 1.0 0.37688547 0.84080706 0.80494148 1.0000\n O O33 1.0 0.8768854699999997 0.84080706 0.69505852 1.0000\n O O34 1.0 0.8768854699999997 0.65919294 0.30494148000000004 1.0000\n O O35 1.0 0.62311453 0.3408070599999999 0.80494148 1.0000\n O O36 1.0 0.4446224399999999 0.35273164 0.33593007 1.0000\n Eu Eu1 1.0 0.7430086299999998 0.08784079 0.00463362 1.0000\n Eu Eu2 1.0 0.7430086299999998 0.41215920999999994 0.99536638 1.0000\n Eu Eu3 1.0 0.75699137 0.58784079 0.49536638 1.0000\n Eu Eu4 1.0 0.75699137 0.91215921 0.50463362 1.0000\n Eu Eu5 1.0 0.25699137 0.91215921 0.99536638 1.0000\n Eu Eu6 1.0 0.25699137 0.58784079 0.00463362 1.0000\n Eu Eu7 1.0 0.24300862999999995 0.41215920999999994 0.50463362 1.0000\n Eu Eu8 1.0 0.24300862999999995 0.08784079 0.49536638 1.0000\n Eu Eu9 1.0 0.80131116 0.26055204 0.33995558 1.0000\n Eu Eu10 1.0 0.80131116 0.23944795999999993 0.66004442 1.0000\n Eu Eu11 1.0 0.69868884 0.76055204 0.16004442 1.0000\n Eu Eu12 1.0 0.69868884 0.7394479599999999 0.8399555800000003 1.0000\n Eu Eu13 1.0 0.19868884 0.7394479599999999 0.66004442 1.0000\n Eu Eu14 1.0 0.19868884 0.76055204 0.33995558 1.0000\n Eu Eu15 1.0 0.30131116 0.23944795999999993 0.8399555800000003 1.0000\n Eu Eu16 1.0 0.30131116 0.26055204 0.16004442 1.0000\n Au Au1 1.0 0.57618169 0.01014553 0.2689093 1.0000\n Au Au2 1.0 0.57618169 0.4898544699999999 0.7310907 1.0000\n Au Au3 1.0 0.9238183099999999 0.51014553 0.2310907 1.0000\n Au Au4 1.0 0.9238183099999999 0.9898544699999999 0.7689093 1.0000\n Au Au5 1.0 0.42381831 0.9898544699999999 0.7310907 1.0000\n Au Au6 1.0 0.42381831 0.51014553 0.2689093 1.0000\n Au Au7 1.0 0.07618169 0.4898544699999999 0.7689093 1.0000\n Au Au8 1.0 0.07618169 0.01014553 0.2310907 1.0000\n", "output": "data_image0\n_chemical_formula_structural O36Eu16Au8Er\n_chemical_formula_sum \"O36 Eu16 Au8 Er1\"\n_cell_length_a 6.18138765\n_cell_length_b 11.94098349\n_cell_length_c 11.99598676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1.0 0.93570031 0.44489018 0.3868207 1.0000\n O O2 1.0 0.93570031 0.05510982 0.6131793 1.0000\n O O3 1.0 0.56429969 0.9448901799999999 0.1131793 1.0000\n O O4 1.0 0.56429969 0.55510982 0.8868207 1.0000\n O O5 1.0 0.06429969 0.55510982 0.6131793 1.0000\n O O6 1.0 0.06429969 0.9448901799999999 0.3868207 1.0000\n O O7 1.0 0.4357003099999999 0.05510982 0.8868207 1.0000\n O O8 1.0 0.4357003099999999 0.44489018 0.1131793 1.0000\n O O9 1.0 0.94462244 0.35273164 0.16406993 1.0000\n O O10 1.0 0.94462244 0.14726836 0.83593007 1.0000\n O O11 1.0 0.55537756 0.8527316399999999 0.33593007 1.0000\n O O12 1.0 0.55537756 0.6472683599999999 0.66406993 1.0000\n O O13 1.0 0.05537756 0.6472683599999999 0.83593007 1.0000\n O O14 1.0 0.05537756 0.8527316399999999 0.16406993 1.0000\n O O15 1.0 0.62311453 0.15919294 0.19505852 1.0000\n O O16 1.0 0.4446224399999999 0.14726836 0.66406993 1.0000\n O O17 1.0 0.60651149 0.08654891999999999 0.42030967000000014 1.0000\n O O18 1.0 0.60651149 0.41345107999999997 0.57969033 1.0000\n O O19 1.0 0.89348851 0.5865489199999999 0.07969033 1.0000\n O O20 1.0 0.89348851 0.91345108 0.92030967 1.0000\n O O21 1.0 0.39348851 0.91345108 0.57969033 1.0000\n O O22 1.0 0.39348851 0.5865489199999999 0.42030967000000014 1.0000\n O O23 1.0 0.10651149 0.41345107999999997 0.92030967 1.0000\n O O24 1.0 0.10651149 0.08654891999999999 0.07969033 1.0000\n O O25 1.0 0.02446511 0.25 0.49999999999999994 1.0000\n O O26 1.0 0.47553489 0.75 0.0 1.0000\n O O27 1.0 0.97553489 0.75 0.49999999999999994 1.0000\n O O28 1.0 0.52446511 0.25 0.0 1.0000\n O O29 1.0 0.12311452999999997 0.15919294 0.30494148000000004 1.0000\n O O30 1.0 0.12311452999999997 0.3408070599999999 0.69505852 1.0000\n O O31 1.0 0.37688547 0.65919294 0.19505852 1.0000\n O O32 1.0 0.37688547 0.84080706 0.80494148 1.0000\n O O33 1.0 0.8768854699999997 0.84080706 0.69505852 1.0000\n O O34 1.0 0.8768854699999997 0.65919294 0.30494148000000004 1.0000\n O O35 1.0 0.62311453 0.3408070599999999 0.80494148 1.0000\n O O36 1.0 0.4446224399999999 0.35273164 0.33593007 1.0000\n Eu Eu1 1.0 0.7430086299999998 0.08784079 0.00463362 1.0000\n Eu Eu2 1.0 0.7430086299999998 0.41215920999999994 0.99536638 1.0000\n Eu Eu3 1.0 0.75699137 0.58784079 0.49536638 1.0000\n Eu Eu4 1.0 0.75699137 0.91215921 0.50463362 1.0000\n Eu Eu5 1.0 0.25699137 0.91215921 0.99536638 1.0000\n Eu Eu6 1.0 0.25699137 0.58784079 0.00463362 1.0000\n Eu Eu7 1.0 0.24300862999999995 0.41215920999999994 0.50463362 1.0000\n Eu Eu8 1.0 0.24300862999999995 0.08784079 0.49536638 1.0000\n Eu Eu9 1.0 0.80131116 0.26055204 0.33995558 1.0000\n Eu Eu10 1.0 0.80131116 0.23944795999999993 0.66004442 1.0000\n Eu Eu11 1.0 0.69868884 0.76055204 0.16004442 1.0000\n Eu Eu12 1.0 0.69868884 0.7394479599999999 0.8399555800000003 1.0000\n Eu Eu13 1.0 0.19868884 0.7394479599999999 0.66004442 1.0000\n Eu Eu14 1.0 0.19868884 0.76055204 0.33995558 1.0000\n Eu Eu15 1.0 0.30131116 0.23944795999999993 0.8399555800000003 1.0000\n Eu Eu16 1.0 0.30131116 0.26055204 0.16004442 1.0000\n Au Au1 1.0 0.57618169 0.01014553 0.2689093 1.0000\n Au Au2 1.0 0.57618169 0.4898544699999999 0.7310907 1.0000\n Au Au3 1.0 0.9238183099999999 0.51014553 0.2310907 1.0000\n Au Au4 1.0 0.9238183099999999 0.9898544699999999 0.7689093 1.0000\n Au Au5 1.0 0.42381831 0.9898544699999999 0.7310907 1.0000\n Au Au6 1.0 0.42381831 0.51014553 0.2689093 1.0000\n Au Au7 1.0 0.07618169 0.4898544699999999 0.7689093 1.0000\n Au Au8 1.0 0.07618169 0.01014553 0.2310907 1.0000\n Er Er1 1.0 0.66762862984 0.19328793393 0.5711721218400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fea78d1e-5c7d-43b0-bff6-6d315a3e00a6", "mp_id": "mp-1233843", "action_prompt": "Insert a Rn atom in the line between atoms at indices 1 and 16, and the inserted atom must be 5.11 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo6O2F10\n_chemical_formula_sum \"Mg1 Co6 O2 F10\"\n_cell_length_a 5.20676922\n_cell_length_b 5.20369253\n_cell_length_c 9.241906809999998\n_cell_angle_alpha 89.57896289\n_cell_angle_beta 90.10114559\n_cell_angle_gamma 99.40809487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.457493 0.96346 0.998536 1.0000\n Co Co1 1.0 0.954754 0.9677290000000001 0.994562 1.0000\n Co Co2 1.0 0.055973999999999996 0.038385 0.337028 1.0000\n Co Co3 1.0 0.012522000000000042 0.9966440000000002 0.660083 1.0000\n Co Co4 1.0 0.564273 0.48054300000000005 0.180906 1.0000\n Co Co5 1.0 0.550818 0.4744340000000001 0.825245 1.0000\n Co Co6 1.0 0.447576 0.551374 0.48567 1.0000\n O O1 1.0 0.317417 0.34484100000000006 0.323354 1.0000\n O O2 1.0 0.658481 0.676246 0.9975939999999999 1.0000\n F F1 1.0 0.19138500000000003 0.8545390000000002 0.149438 1.0000\n F F2 1.0 0.186863 0.838843 0.838763 1.0000\n F F3 1.0 0.22791700000000006 0.8405770000000001 0.507036 1.0000\n F F4 1.0 0.280873 0.26906100000000005 0.9830869999999999 1.0000\n F F5 1.0 0.29388700000000006 0.327567 0.672848 1.0000\n F F6 1.0 0.711468 0.686527 0.655691 1.0000\n F F7 1.0 0.748644 0.724437 0.3352029999999999 1.0000\n F F8 1.0 0.738244 0.155485 0.133808 1.0000\n F F9 1.0 0.732398 0.14193100000000003 0.839996 1.0000\n F F10 1.0 0.855124 0.16737700000000003 0.502583 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo6O2F10Rn\n_chemical_formula_sum \"Mg1 Co6 O2 F10 Rn1\"\n_cell_length_a 5.20676922\n_cell_length_b 5.20369253\n_cell_length_c 9.241906809999998\n_cell_angle_alpha 89.57896289\n_cell_angle_beta 90.10114559\n_cell_angle_gamma 99.40809487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.457493 0.96346 0.998536 1.0000\n Co Co1 1.0 0.954754 0.9677290000000001 0.994562 1.0000\n Co Co2 1.0 0.055973999999999996 0.038385 0.337028 1.0000\n Co Co3 1.0 0.012522000000000042 0.9966440000000002 0.660083 1.0000\n Co Co4 1.0 0.564273 0.48054300000000005 0.180906 1.0000\n Co Co5 1.0 0.550818 0.4744340000000001 0.825245 1.0000\n Co Co6 1.0 0.447576 0.551374 0.48567 1.0000\n O O1 1.0 0.317417 0.34484100000000006 0.323354 1.0000\n O O2 1.0 0.658481 0.676246 0.9975939999999999 1.0000\n F F1 1.0 0.19138500000000003 0.8545390000000002 0.149438 1.0000\n F F2 1.0 0.186863 0.838843 0.838763 1.0000\n F F3 1.0 0.22791700000000006 0.8405770000000001 0.507036 1.0000\n F F4 1.0 0.280873 0.26906100000000005 0.9830869999999999 1.0000\n F F5 1.0 0.29388700000000006 0.327567 0.672848 1.0000\n F F6 1.0 0.711468 0.686527 0.655691 1.0000\n F F7 1.0 0.748644 0.724437 0.3352029999999999 1.0000\n F F8 1.0 0.738244 0.155485 0.133808 1.0000\n F F9 1.0 0.732398 0.14193100000000003 0.839996 1.0000\n F F10 1.0 0.855124 0.16737700000000003 0.502583 1.0000\n Rn Rn1 1.0 0.83199283 0.5071866520000001 0.506514482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9f6b897-aacb-4589-819a-bf5c226a97a0", "mp_id": "mp-1192109", "action_prompt": "Insert a Cd atom in the line between atoms at indices 5 and 19, and the inserted atom must be 3.46 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2H4PdN4O10\n_chemical_formula_sum \"K2 H4 Pd1 N4 O10\"\n_cell_length_a 6.96838542\n_cell_length_b 7.225418650000001\n_cell_length_c 7.49708956\n_cell_angle_alpha 116.74948873\n_cell_angle_beta 104.81718331\n_cell_angle_gamma 97.84862779999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.679557 0.731915 0.360672 1.0000\n K K2 1.0 0.32044299999999987 0.268085 0.639328 1.0000\n H H1 1.0 0.1814999999999999 0.7931729999999999 0.632994 1.0000\n H H2 1.0 0.8185 0.20682699999999993 0.367006 1.0000\n H H3 1.0 0.15899099999999988 0.744701 0.404337 1.0000\n H H4 1.0 0.841009 0.255299 0.595663 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.750172 0.11789199999999984 0.952573 1.0000\n N N2 1.0 0.24982799999999997 0.8821079999999999 0.047427 1.0000\n N N3 1.0 0.8029109999999998 0.6962209999999996 0.867961 1.0000\n N N4 1.0 0.197089 0.303779 0.132039 1.0000\n O O1 1.0 0.7035610000000001 0.235246 0.1085 1.0000\n O O2 1.0 0.296439 0.7647539999999998 0.8915 1.0000\n O O3 1.0 0.64956 0.07430599999999998 0.768284 1.0000\n O O4 1.0 0.35044 0.9256939999999997 0.23171600000000006 1.0000\n O O5 1.0 0.711662 0.584831 0.6695990000000002 1.0000\n O O6 1.0 0.288338 0.415169 0.330401 1.0000\n O O7 1.0 0.7762840000000001 0.622351 0.9843880000000003 1.0000\n O O8 1.0 0.22371599999999994 0.37764899999999985 0.015612000000000001 1.0000\n O O9 1.0 0.118027 0.829179 0.524238 1.0000\n O O10 1.0 0.8819729999999997 0.170821 0.475762 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2H4PdN4O10Cd\n_chemical_formula_sum \"K2 H4 Pd1 N4 O10 Cd1\"\n_cell_length_a 6.96838542\n_cell_length_b 7.225418650000001\n_cell_length_c 7.49708956\n_cell_angle_alpha 116.74948873\n_cell_angle_beta 104.81718331\n_cell_angle_gamma 97.84862779999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.679557 0.731915 0.360672 1.0000\n K K2 1.0 0.32044299999999987 0.268085 0.639328 1.0000\n H H1 1.0 0.1814999999999999 0.7931729999999999 0.632994 1.0000\n H H2 1.0 0.8185 0.20682699999999993 0.367006 1.0000\n H H3 1.0 0.15899099999999988 0.744701 0.404337 1.0000\n H H4 1.0 0.841009 0.255299 0.595663 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.750172 0.11789199999999984 0.952573 1.0000\n N N2 1.0 0.24982799999999997 0.8821079999999999 0.047427 1.0000\n N N3 1.0 0.8029109999999998 0.6962209999999996 0.867961 1.0000\n N N4 1.0 0.197089 0.303779 0.132039 1.0000\n O O1 1.0 0.7035610000000001 0.235246 0.1085 1.0000\n O O2 1.0 0.296439 0.7647539999999998 0.8915 1.0000\n O O3 1.0 0.64956 0.07430599999999998 0.768284 1.0000\n O O4 1.0 0.35044 0.9256939999999997 0.23171600000000006 1.0000\n O O5 1.0 0.711662 0.584831 0.6695990000000002 1.0000\n O O6 1.0 0.288338 0.415169 0.330401 1.0000\n O O7 1.0 0.7762840000000001 0.622351 0.9843880000000003 1.0000\n O O8 1.0 0.22371599999999994 0.37764899999999985 0.015612000000000001 1.0000\n O O9 1.0 0.118027 0.829179 0.524238 1.0000\n O O10 1.0 0.8819729999999997 0.170821 0.475762 1.0000\n Cd Cd1 1.0 0.48457887399999994 0.5382218400000001 0.560450475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81bcf29d-1693-44fc-a4e8-f23fee666b52", "mp_id": "mp-18245", "action_prompt": "Insert a Pd atom in the line between atoms at indices 19 and 17, and the inserted atom must be 1.77 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Co4P4O16\n_chemical_formula_sum \"Na4 Co4 P4 O16\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Co4P4O16Pd\n_chemical_formula_sum \"Na4 Co4 P4 O16 Pd1\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n Pd Pd1 1.0 0.43566924799999995 0.5639999999999997 0.470238976 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9165ac80-6376-402d-a39d-8a53b4d63fed", "mp_id": "mp-1191086", "action_prompt": "Insert a Mn atom in the line between atoms at indices 17 and 5, and the inserted atom must be 3.61 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7\n_chemical_formula_sum \"Nd2 Mn3 Cu9 P7\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7Mn\n_chemical_formula_sum \"Nd2 Mn4 Cu9 P7\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n Mn Mn4 1.0 0.48724675 0.83284906 0.17749999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa8a5f04-1758-41ee-bed0-2d2324ceaada", "mp_id": "mp-758497", "action_prompt": "Insert a Ne atom in the line between atoms at indices 8 and 6, and the inserted atom must be 2.32 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cu4P4O16\n_chemical_formula_sum \"Li4 Cu4 P4 O16\"\n_cell_length_a 5.773734\n_cell_length_b 6.11628915\n_cell_length_c 9.23422936\n_cell_angle_alpha 76.39650355\n_cell_angle_beta 79.36723015\n_cell_angle_gamma 78.10091352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6660679999999999 0.36528600000000006 0.891208 1.0000\n Li Li2 1.0 0.17315799999999995 0.4726 0.756766 1.0000\n Li Li3 1.0 0.826842 0.5273999999999999 0.24323400000000003 1.0000\n Li Li4 1.0 0.333932 0.634714 0.108792 1.0000\n Cu Cu1 1.0 0.30615500000000007 0.943269 0.7782419999999999 1.0000\n Cu Cu2 1.0 0.7780039999999999 0.155954 0.58906 1.0000\n Cu Cu3 1.0 0.221996 0.844046 0.41094 1.0000\n Cu Cu4 1.0 0.693845 0.05673099999999998 0.221758 1.0000\n P P1 1.0 0.8151710000000001 0.834785 0.913723 1.0000\n P P2 1.0 0.6771019999999998 0.70479 0.540104 1.0000\n P P3 1.0 0.32289800000000013 0.2952099999999998 0.4598960000000001 1.0000\n P P4 1.0 0.18482899999999997 0.165215 0.086277 1.0000\n O O1 1.0 0.635621 0.691954 0.8927409999999999 1.0000\n O O2 1.0 0.080152 0.714208 0.874032 1.0000\n O O3 1.0 0.22732699999999997 0.151112 0.917566 1.0000\n O O4 1.0 0.780312 0.08064500000000001 0.815116 1.0000\n O O5 1.0 0.849878 0.846104 0.571436 1.0000\n O O6 1.0 0.40837600000000013 0.77305 0.61154 1.0000\n O O7 1.0 0.7744579999999999 0.457047 0.611862 1.0000\n O O8 1.0 0.329089 0.2574049999999999 0.630737 1.0000\n O O9 1.0 0.670911 0.742595 0.369263 1.0000\n O O10 1.0 0.225542 0.542953 0.388138 1.0000\n O O11 1.0 0.5916240000000003 0.22695 0.38846 1.0000\n O O12 1.0 0.15012199999999998 0.153896 0.428564 1.0000\n O O13 1.0 0.219688 0.9193549999999999 0.184884 1.0000\n O O14 1.0 0.772673 0.848888 0.082434 1.0000\n O O15 1.0 0.919848 0.285792 0.125968 1.0000\n O O16 1.0 0.364379 0.308046 0.107259 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cu4P4O16Ne\n_chemical_formula_sum \"Li4 Cu4 P4 O16 Ne1\"\n_cell_length_a 5.773734\n_cell_length_b 6.11628915\n_cell_length_c 9.23422936\n_cell_angle_alpha 76.39650355\n_cell_angle_beta 79.36723015\n_cell_angle_gamma 78.10091352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6660679999999999 0.36528600000000006 0.891208 1.0000\n Li Li2 1.0 0.17315799999999995 0.4726 0.756766 1.0000\n Li Li3 1.0 0.826842 0.5273999999999999 0.24323400000000003 1.0000\n Li Li4 1.0 0.333932 0.634714 0.108792 1.0000\n Cu Cu1 1.0 0.30615500000000007 0.943269 0.7782419999999999 1.0000\n Cu Cu2 1.0 0.7780039999999999 0.155954 0.58906 1.0000\n Cu Cu3 1.0 0.221996 0.844046 0.41094 1.0000\n Cu Cu4 1.0 0.693845 0.05673099999999998 0.221758 1.0000\n P P1 1.0 0.8151710000000001 0.834785 0.913723 1.0000\n P P2 1.0 0.6771019999999998 0.70479 0.540104 1.0000\n P P3 1.0 0.32289800000000013 0.2952099999999998 0.4598960000000001 1.0000\n P P4 1.0 0.18482899999999997 0.165215 0.086277 1.0000\n O O1 1.0 0.635621 0.691954 0.8927409999999999 1.0000\n O O2 1.0 0.080152 0.714208 0.874032 1.0000\n O O3 1.0 0.22732699999999997 0.151112 0.917566 1.0000\n O O4 1.0 0.780312 0.08064500000000001 0.815116 1.0000\n O O5 1.0 0.849878 0.846104 0.571436 1.0000\n O O6 1.0 0.40837600000000013 0.77305 0.61154 1.0000\n O O7 1.0 0.7744579999999999 0.457047 0.611862 1.0000\n O O8 1.0 0.329089 0.2574049999999999 0.630737 1.0000\n O O9 1.0 0.670911 0.742595 0.369263 1.0000\n O O10 1.0 0.225542 0.542953 0.388138 1.0000\n O O11 1.0 0.5916240000000003 0.22695 0.38846 1.0000\n O O12 1.0 0.15012199999999998 0.153896 0.428564 1.0000\n O O13 1.0 0.219688 0.9193549999999999 0.184884 1.0000\n O O14 1.0 0.772673 0.848888 0.082434 1.0000\n O O15 1.0 0.919848 0.285792 0.125968 1.0000\n O O16 1.0 0.364379 0.308046 0.107259 1.0000\n Ne Ne1 1.0 0.5945099 0.838230092 0.7266877239999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "930f9bd3-f5ac-4d91-a299-b2eba201094b", "mp_id": "mp-1102486", "action_prompt": "Insert a Tc atom in the line between atoms at indices 2 and 8, and the inserted atom must be 2.93 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2P2O8\n_chemical_formula_sum \"Sm2 P2 O8\"\n_cell_length_a 5.83727174\n_cell_length_b 5.83727174\n_cell_length_c 5.83727174\n_cell_angle_alpha 106.06663024999999\n_cell_angle_beta 106.06663024999999\n_cell_angle_gamma 116.51870327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.875 0.125 0.25 1.0000\n Sm Sm2 1.0 0.12500000000000003 0.875 0.7500000000000001 1.0000\n P P1 1.0 0.625 0.37499999999999994 0.7500000000000001 1.0000\n P P2 1.0 0.37500000000000006 0.625 0.25 1.0000\n O O1 1.0 0.6424126300000002 0.22004815000000008 0.9223644800000002 1.0000\n O O2 1.0 0.22004814999999994 0.6424126299999999 0.42236447999999993 1.0000\n O O3 1.0 0.22004815 0.29768167 0.07763552 1.0000\n O O4 1.0 0.29768167 0.22004815 0.57763552 1.0000\n O O5 1.0 0.35758837 0.77995185 0.07763552 1.0000\n O O6 1.0 0.77995185 0.35758837 0.57763552 1.0000\n O O7 1.0 0.7799518500000001 0.70231833 0.9223644800000002 1.0000\n O O8 1.0 0.70231833 0.77995185 0.42236447999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2P2O8Tc\n_chemical_formula_sum \"Sm2 P2 O8 Tc1\"\n_cell_length_a 5.83727174\n_cell_length_b 5.83727174\n_cell_length_c 5.83727174\n_cell_angle_alpha 106.06663024999999\n_cell_angle_beta 106.06663024999999\n_cell_angle_gamma 116.51870327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.875 0.125 0.25 1.0000\n Sm Sm2 1.0 0.12500000000000003 0.875 0.7500000000000001 1.0000\n P P1 1.0 0.625 0.37499999999999994 0.7500000000000001 1.0000\n P P2 1.0 0.37500000000000006 0.625 0.25 1.0000\n O O1 1.0 0.6424126300000002 0.22004815000000008 0.9223644800000002 1.0000\n O O2 1.0 0.22004814999999994 0.6424126299999999 0.42236447999999993 1.0000\n O O3 1.0 0.22004815 0.29768167 0.07763552 1.0000\n O O4 1.0 0.29768167 0.22004815 0.57763552 1.0000\n O O5 1.0 0.35758837 0.77995185 0.07763552 1.0000\n O O6 1.0 0.77995185 0.35758837 0.57763552 1.0000\n O O7 1.0 0.7799518500000001 0.70231833 0.9223644800000002 1.0000\n O O8 1.0 0.70231833 0.77995185 0.42236447999999993 1.0000\n Tc Tc1 1.0 0.47819101512999995 0.5973185656500001 0.38087190048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91dde28b-5ae6-46c4-be24-5c57cfcab8a7", "mp_id": "mp-676501", "action_prompt": "Insert a Po atom in the line between atoms at indices 40 and 38, and the inserted atom must be 1.68 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Sn4S6Br2O24\n_chemical_formula_sum \"K6 Sn4 S6 Br2 O24\"\n_cell_length_a 7.606706\n_cell_length_b 10.424619\n_cell_length_c 10.46138684\n_cell_angle_alpha 60.722412909999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9761670000000003 0.3265150000000001 0.323758 1.0000\n K K2 1.0 0.497945 0.33362 0.331114 1.0000\n K K3 1.0 0.737319 0.008960999999999974 0.739651 1.0000\n K K4 1.0 0.237319 0.9910390000000001 0.260349 1.0000\n K K5 1.0 0.476167 0.673485 0.676242 1.0000\n K K6 1.0 0.997945 0.6663800000000001 0.668886 1.0000\n Sn Sn1 1.0 0.20127500000000006 0.7196440000000001 0.028415 1.0000\n Sn Sn2 1.0 0.226221 0.22833600000000004 0.738706 1.0000\n Sn Sn3 1.0 0.7262210000000001 0.771664 0.261294 1.0000\n Sn Sn4 1.0 0.7012750000000003 0.28035599999999994 0.9715850000000001 1.0000\n S S1 1.0 0.24452 0.5881439999999999 0.37558 1.0000\n S S2 1.0 0.247289 0.387765 0.026048 1.0000\n S S3 1.0 0.236488 0.04307099999999998 0.593225 1.0000\n S S4 1.0 0.736488 0.9569290000000001 0.4067750000000001 1.0000\n S S5 1.0 0.747289 0.6122350000000001 0.9739520000000002 1.0000\n S S6 1.0 0.74452 0.41185600000000006 0.62442 1.0000\n Br Br1 1.0 0.000457 0.0006580000000000001 0.001365 1.0000\n Br Br2 1.0 0.500457 0.999342 0.998635 1.0000\n O O1 1.0 0.091956 0.633321 0.265575 1.0000\n O O2 1.0 0.408522 0.629706 0.284565 1.0000\n O O3 1.0 0.237022 0.424283 0.46942100000000003 1.0000\n O O4 1.0 0.729618 0.33665300000000004 0.537556 1.0000\n O O5 1.0 0.7386200000000003 0.510059 0.132667 1.0000\n O O6 1.0 0.24300200000000008 0.474024 0.11005 1.0000\n O O7 1.0 0.077298 0.10123200000000003 0.638602 1.0000\n O O8 1.0 0.39052000000000014 0.096529 0.647112 1.0000\n O O9 1.0 0.42110600000000015 0.306405 0.065491 1.0000\n O O10 1.0 0.241484 0.11332199999999999 0.43209100000000006 1.0000\n O O11 1.0 0.100908 0.28264999999999996 0.080523 1.0000\n O O12 1.0 0.7327640000000003 0.11803800000000002 0.337215 1.0000\n O O13 1.0 0.232764 0.8819619999999999 0.662785 1.0000\n O O14 1.0 0.600908 0.71735 0.919477 1.0000\n O O15 1.0 0.741484 0.886678 0.567909 1.0000\n O O16 1.0 0.921106 0.6935949999999999 0.9345090000000001 1.0000\n O O17 1.0 0.89052 0.9034710000000002 0.352888 1.0000\n O O18 1.0 0.577298 0.898768 0.361398 1.0000\n O O19 1.0 0.743002 0.5259759999999999 0.8899500000000001 1.0000\n O O20 1.0 0.23862 0.489941 0.867333 1.0000\n O O21 1.0 0.22961800000000007 0.663347 0.462444 1.0000\n O O22 1.0 0.7370220000000001 0.575717 0.530579 1.0000\n O O23 1.0 0.908522 0.37029400000000007 0.7154350000000003 1.0000\n O O24 1.0 0.5919560000000004 0.3666790000000002 0.734425 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Sn4S6Br2O24Po\n_chemical_formula_sum \"K6 Sn4 S6 Br2 O24 Po1\"\n_cell_length_a 7.606706\n_cell_length_b 10.424619\n_cell_length_c 10.46138684\n_cell_angle_alpha 60.722412909999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9761670000000003 0.3265150000000001 0.323758 1.0000\n K K2 1.0 0.497945 0.33362 0.331114 1.0000\n K K3 1.0 0.737319 0.008960999999999974 0.739651 1.0000\n K K4 1.0 0.237319 0.9910390000000001 0.260349 1.0000\n K K5 1.0 0.476167 0.673485 0.676242 1.0000\n K K6 1.0 0.997945 0.6663800000000001 0.668886 1.0000\n Sn Sn1 1.0 0.20127500000000006 0.7196440000000001 0.028415 1.0000\n Sn Sn2 1.0 0.226221 0.22833600000000004 0.738706 1.0000\n Sn Sn3 1.0 0.7262210000000001 0.771664 0.261294 1.0000\n Sn Sn4 1.0 0.7012750000000003 0.28035599999999994 0.9715850000000001 1.0000\n S S1 1.0 0.24452 0.5881439999999999 0.37558 1.0000\n S S2 1.0 0.247289 0.387765 0.026048 1.0000\n S S3 1.0 0.236488 0.04307099999999998 0.593225 1.0000\n S S4 1.0 0.736488 0.9569290000000001 0.4067750000000001 1.0000\n S S5 1.0 0.747289 0.6122350000000001 0.9739520000000002 1.0000\n S S6 1.0 0.74452 0.41185600000000006 0.62442 1.0000\n Br Br1 1.0 0.000457 0.0006580000000000001 0.001365 1.0000\n Br Br2 1.0 0.500457 0.999342 0.998635 1.0000\n O O1 1.0 0.091956 0.633321 0.265575 1.0000\n O O2 1.0 0.408522 0.629706 0.284565 1.0000\n O O3 1.0 0.237022 0.424283 0.46942100000000003 1.0000\n O O4 1.0 0.729618 0.33665300000000004 0.537556 1.0000\n O O5 1.0 0.7386200000000003 0.510059 0.132667 1.0000\n O O6 1.0 0.24300200000000008 0.474024 0.11005 1.0000\n O O7 1.0 0.077298 0.10123200000000003 0.638602 1.0000\n O O8 1.0 0.39052000000000014 0.096529 0.647112 1.0000\n O O9 1.0 0.42110600000000015 0.306405 0.065491 1.0000\n O O10 1.0 0.241484 0.11332199999999999 0.43209100000000006 1.0000\n O O11 1.0 0.100908 0.28264999999999996 0.080523 1.0000\n O O12 1.0 0.7327640000000003 0.11803800000000002 0.337215 1.0000\n O O13 1.0 0.232764 0.8819619999999999 0.662785 1.0000\n O O14 1.0 0.600908 0.71735 0.919477 1.0000\n O O15 1.0 0.741484 0.886678 0.567909 1.0000\n O O16 1.0 0.921106 0.6935949999999999 0.9345090000000001 1.0000\n O O17 1.0 0.89052 0.9034710000000002 0.352888 1.0000\n O O18 1.0 0.577298 0.898768 0.361398 1.0000\n O O19 1.0 0.743002 0.5259759999999999 0.8899500000000001 1.0000\n O O20 1.0 0.23862 0.489941 0.867333 1.0000\n O O21 1.0 0.22961800000000007 0.663347 0.462444 1.0000\n O O22 1.0 0.7370220000000001 0.575717 0.530579 1.0000\n O O23 1.0 0.908522 0.37029400000000007 0.7154350000000003 1.0000\n O O24 1.0 0.5919560000000004 0.3666790000000002 0.734425 1.0000\n Po Po1 1.0 0.715713264 0.45352105200000004 0.6435855560000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28d55da7-3d77-4d2a-8b5d-a1735d8b7864", "mp_id": "mp-850998", "action_prompt": "Insert a Mc atom in the line between atoms at indices 9 and 31, and the inserted atom must be 0.44 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn6B6O18\n_chemical_formula_sum \"Li4 Mn6 B6 O18\"\n_cell_length_a 5.299488\n_cell_length_b 5.84207002\n_cell_length_c 13.32200713\n_cell_angle_alpha 96.96851358\n_cell_angle_beta 91.03624852000002\n_cell_angle_gamma 113.55685340999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.748308 0.8066399999999999 0.143388 1.0000\n Li Li2 1.0 0.25169199999999997 0.19335999999999995 0.856612 1.0000\n Li Li3 1.0 0.404135 0.166901 0.478881 1.0000\n Li Li4 1.0 0.5958650000000001 0.8330990000000001 0.521119 1.0000\n Mn Mn1 1.0 0.228188 0.780445 0.033711 1.0000\n Mn Mn2 1.0 0.771812 0.219555 0.966289 1.0000\n Mn Mn3 1.0 0.43444799999999995 0.536815 0.292867 1.0000\n Mn Mn4 1.0 0.885126 0.116738 0.362603 1.0000\n Mn Mn5 1.0 0.565552 0.4631850000000001 0.7071330000000001 1.0000\n Mn Mn6 1.0 0.11487400000000013 0.883262 0.637397 1.0000\n B B1 1.0 0.014776000000000039 0.672795 0.413389 1.0000\n B B2 1.0 0.656254 0.668279 0.927106 1.0000\n B B3 1.0 0.34374599999999994 0.331721 0.072894 1.0000\n B B4 1.0 0.9852239999999999 0.327205 0.586611 1.0000\n B B5 1.0 0.674906 0.0033810000000000077 0.747891 1.0000\n B B6 1.0 0.32509400000000005 0.996619 0.252109 1.0000\n O O1 1.0 0.782899 0.729154 0.403435 1.0000\n O O2 1.0 0.8636280000000001 0.587399 0.9455950000000001 1.0000\n O O3 1.0 0.639736 0.854051 0.003119 1.0000\n O O4 1.0 0.21718099999999996 0.7983739999999999 0.491142 1.0000\n O O5 1.0 0.462311 0.557224 0.84882 1.0000\n O O6 1.0 0.05055799999999995 0.496129 0.342064 1.0000\n O O7 1.0 0.13637199999999997 0.412601 0.054405 1.0000\n O O8 1.0 0.949442 0.503871 0.657936 1.0000\n O O9 1.0 0.537689 0.442776 0.15118 1.0000\n O O10 1.0 0.782819 0.201626 0.508858 1.0000\n O O11 1.0 0.3602639999999999 0.14594899999999994 0.996881 1.0000\n O O12 1.0 0.21710099999999996 0.270846 0.596565 1.0000\n O O13 1.0 0.305303 0.167109 0.333181 1.0000\n O O14 1.0 0.8660280000000001 0.08896300000000003 0.8279770000000001 1.0000\n O O15 1.0 0.13397199999999995 0.911037 0.172023 1.0000\n O O16 1.0 0.694697 0.8328910000000002 0.666819 1.0000\n O O17 1.0 0.4582900000000001 0.08342700000000002 0.7413170000000001 1.0000\n O O18 1.0 0.5417099999999999 0.916573 0.258683 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn6B6O18Mc\n_chemical_formula_sum \"Li4 Mn6 B6 O18 Mc1\"\n_cell_length_a 5.299488\n_cell_length_b 5.84207002\n_cell_length_c 13.32200713\n_cell_angle_alpha 96.96851358\n_cell_angle_beta 91.03624852000002\n_cell_angle_gamma 113.55685340999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.748308 0.8066399999999999 0.143388 1.0000\n Li Li2 1.0 0.25169199999999997 0.19335999999999995 0.856612 1.0000\n Li Li3 1.0 0.404135 0.166901 0.478881 1.0000\n Li Li4 1.0 0.5958650000000001 0.8330990000000001 0.521119 1.0000\n Mn Mn1 1.0 0.228188 0.780445 0.033711 1.0000\n Mn Mn2 1.0 0.771812 0.219555 0.966289 1.0000\n Mn Mn3 1.0 0.43444799999999995 0.536815 0.292867 1.0000\n Mn Mn4 1.0 0.885126 0.116738 0.362603 1.0000\n Mn Mn5 1.0 0.565552 0.4631850000000001 0.7071330000000001 1.0000\n Mn Mn6 1.0 0.11487400000000013 0.883262 0.637397 1.0000\n B B1 1.0 0.014776000000000039 0.672795 0.413389 1.0000\n B B2 1.0 0.656254 0.668279 0.927106 1.0000\n B B3 1.0 0.34374599999999994 0.331721 0.072894 1.0000\n B B4 1.0 0.9852239999999999 0.327205 0.586611 1.0000\n B B5 1.0 0.674906 0.0033810000000000077 0.747891 1.0000\n B B6 1.0 0.32509400000000005 0.996619 0.252109 1.0000\n O O1 1.0 0.782899 0.729154 0.403435 1.0000\n O O2 1.0 0.8636280000000001 0.587399 0.9455950000000001 1.0000\n O O3 1.0 0.639736 0.854051 0.003119 1.0000\n O O4 1.0 0.21718099999999996 0.7983739999999999 0.491142 1.0000\n O O5 1.0 0.462311 0.557224 0.84882 1.0000\n O O6 1.0 0.05055799999999995 0.496129 0.342064 1.0000\n O O7 1.0 0.13637199999999997 0.412601 0.054405 1.0000\n O O8 1.0 0.949442 0.503871 0.657936 1.0000\n O O9 1.0 0.537689 0.442776 0.15118 1.0000\n O O10 1.0 0.782819 0.201626 0.508858 1.0000\n O O11 1.0 0.3602639999999999 0.14594899999999994 0.996881 1.0000\n O O12 1.0 0.21710099999999996 0.270846 0.596565 1.0000\n O O13 1.0 0.305303 0.167109 0.333181 1.0000\n O O14 1.0 0.8660280000000001 0.08896300000000003 0.8279770000000001 1.0000\n O O15 1.0 0.13397199999999995 0.911037 0.172023 1.0000\n O O16 1.0 0.694697 0.8328910000000002 0.666819 1.0000\n O O17 1.0 0.4582900000000001 0.08342700000000002 0.7413170000000001 1.0000\n O O18 1.0 0.5417099999999999 0.916573 0.258683 1.0000\n Mc Mc1 1.0 0.1948895740000001 0.876310802 0.641457236 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "973797ba-2363-4f7b-bcb9-441d6f6f746a", "mp_id": "mp-531661", "action_prompt": "Insert a No atom in the line between atoms at indices 22 and 33, and the inserted atom must be 6.32 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd10Ti12O39\n_chemical_formula_sum \"Nd10 Ti12 O39\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd10Ti12O39No\n_chemical_formula_sum \"Nd10 Ti12 O39 No1\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n No No1 1.0 0.17070943999999993 0.603583896 0.454569896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed256491-3870-41c5-ae5a-dae7905b2202", "mp_id": "mp-777349", "action_prompt": "Insert a Kr atom in the line between atoms at indices 9 and 0, and the inserted atom must be 2.10 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O6F6\n_chemical_formula_sum \"Mn6 O6 F6\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O6F6Kr\n_chemical_formula_sum \"Mn6 O6 F6 Kr1\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n Kr Kr1 1.0 0.38687938600000005 0.285720859 0.325400858 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7df94d5a-9cd2-40e5-8995-15d82e3984d2", "mp_id": "mp-25275", "action_prompt": "Insert a Y atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.00 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4O8\n_chemical_formula_sum \"Mn4 O8\"\n_cell_length_a 5.68527742\n_cell_length_b 5.68458916\n_cell_length_c 5.68551593\n_cell_angle_alpha 60.002615719999994\n_cell_angle_beta 59.99061243\n_cell_angle_gamma 60.00680398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000009999999999 0.49999999999999994 0.4999990000000001 1.0000\n Mn Mn2 1.0 0.0 0.500001 0.4999990000000001 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.500001 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.0 0.500001 1.0000\n O O1 1.0 0.29213871 0.73583301 0.73609553 1.0000\n O O2 1.0 0.7359317399999998 0.73609653 0.73583201 1.0000\n O O3 1.0 0.73583301 0.29214071 0.73593174 1.0000\n O O4 1.0 0.73609553 0.73593174 0.29214071 1.0000\n O O5 1.0 0.26406726 0.26390547 0.26416699 1.0000\n O O6 1.0 0.70786029 0.26416599 0.26390447 1.0000\n O O7 1.0 0.2639034700000001 0.26406726 0.70786029 1.0000\n O O8 1.0 0.26416598999999996 0.70786029 0.26406926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4O8Y\n_chemical_formula_sum \"Mn4 O8 Y1\"\n_cell_length_a 5.68527742\n_cell_length_b 5.68458916\n_cell_length_c 5.68551593\n_cell_angle_alpha 60.002615719999994\n_cell_angle_beta 59.99061243\n_cell_angle_gamma 60.00680398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000009999999999 0.49999999999999994 0.4999990000000001 1.0000\n Mn Mn2 1.0 0.0 0.500001 0.4999990000000001 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.500001 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.0 0.500001 1.0000\n O O1 1.0 0.29213871 0.73583301 0.73609553 1.0000\n O O2 1.0 0.7359317399999998 0.73609653 0.73583201 1.0000\n O O3 1.0 0.73583301 0.29214071 0.73593174 1.0000\n O O4 1.0 0.73609553 0.73593174 0.29214071 1.0000\n O O5 1.0 0.26406726 0.26390547 0.26416699 1.0000\n O O6 1.0 0.70786029 0.26416599 0.26390447 1.0000\n O O7 1.0 0.2639034700000001 0.26406726 0.70786029 1.0000\n O O8 1.0 0.26416598999999996 0.70786029 0.26406926 1.0000\n Y Y1 1.0 0.12516788124000006 0.38809171878 0.38821462726 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "138230f9-b353-4373-9d2b-1a10f50082e4", "mp_id": "mp-38347", "action_prompt": "Insert a Sg atom in the line between atoms at indices 15 and 17, and the inserted atom must be 3.48 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Pr16Se24\n_chemical_formula_sum \"Ca2 Pr16 Se24\"\n_cell_length_a 9.01322339\n_cell_length_b 9.013223390000002\n_cell_length_c 14.9179562\n_cell_angle_alpha 72.45496723\n_cell_angle_beta 72.45496723\n_cell_angle_gamma 90.0395558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5831809999999998 0.20839499999999997 0.833273 1.0000\n Ca Ca2 1.0 0.20839499999999989 0.5831809999999996 0.333273 1.0000\n Pr Pr1 1.0 0.62313 0.7519909999999999 0.00010200000000000001 1.0000\n Pr Pr2 1.0 0.876661 0.250675 0.999015 1.0000\n Pr Pr3 1.0 0.29248899999999994 0.540302 0.9169900000000001 1.0000\n Pr Pr4 1.0 0.875187 0.6223509999999999 0.750119 1.0000\n Pr Pr5 1.0 0.28889799999999993 0.41643099999999994 0.6667870000000001 1.0000\n Pr Pr6 1.0 0.541303 0.9182789999999997 0.6674330000000002 1.0000\n Pr Pr7 1.0 0.08325099999999996 0.9610499999999998 0.8332940000000001 1.0000\n Pr Pr8 1.0 0.9575389999999999 0.208548 0.583417 1.0000\n Pr Pr9 1.0 0.250675 0.876661 0.49901500000000004 1.0000\n Pr Pr10 1.0 0.96105 0.08325100000000003 0.333294 1.0000\n Pr Pr11 1.0 0.540302 0.292489 0.41699 1.0000\n Pr Pr12 1.0 0.7519909999999999 0.62313 0.500102 1.0000\n Pr Pr13 1.0 0.622351 0.875187 0.250119 1.0000\n Pr Pr14 1.0 0.9182789999999998 0.541303 0.167433 1.0000\n Pr Pr15 1.0 0.20854799999999987 0.9575389999999999 0.083417 1.0000\n Pr Pr16 1.0 0.416431 0.288898 0.16678700000000002 1.0000\n Se Se1 1.0 0.3822150000000001 0.880221 0.883081 1.0000\n Se Se2 1.0 0.5996029999999998 0.45296599999999987 0.951085 1.0000\n Se Se3 1.0 0.567078 0.570732 0.715229 1.0000\n Se Se4 1.0 0.9506649999999999 0.5997160000000001 0.950296 1.0000\n Se Se5 1.0 0.215784 0.716502 0.716672 1.0000\n Se Se6 1.0 0.23627799999999996 0.23154400000000006 0.882955 1.0000\n Se Se7 1.0 0.785293 0.9298869999999999 0.783124 1.0000\n Se Se8 1.0 0.9304749999999999 0.28110999999999997 0.784014 1.0000\n Se Se9 1.0 0.052371 0.550026 0.549267 1.0000\n Se Se10 1.0 0.26707799999999987 0.116239 0.616107 1.0000\n Se Se11 1.0 0.616503 0.26719499999999996 0.6181620000000001 1.0000\n Se Se12 1.0 0.23154399999999997 0.236278 0.382955 1.0000\n Se Se13 1.0 0.8802210000000001 0.382215 0.383081 1.0000\n Se Se14 1.0 0.9003399999999999 0.900516 0.549577 1.0000\n Se Se15 1.0 0.452966 0.599603 0.451085 1.0000\n Se Se16 1.0 0.599716 0.9506650000000002 0.450296 1.0000\n Se Se17 1.0 0.716502 0.21578399999999995 0.21667200000000003 1.0000\n Se Se18 1.0 0.9298869999999999 0.7852929999999999 0.283124 1.0000\n Se Se19 1.0 0.9005159999999997 0.9003399999999999 0.049577 1.0000\n Se Se20 1.0 0.28111 0.930475 0.284014 1.0000\n Se Se21 1.0 0.550026 0.05237100000000001 0.049267 1.0000\n Se Se22 1.0 0.570732 0.567078 0.215229 1.0000\n Se Se23 1.0 0.11623899999999995 0.267078 0.116107 1.0000\n Se Se24 1.0 0.267195 0.616503 0.118162 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Pr16Se24Sg\n_chemical_formula_sum \"Ca2 Pr16 Se24 Sg1\"\n_cell_length_a 9.01322339\n_cell_length_b 9.013223390000002\n_cell_length_c 14.9179562\n_cell_angle_alpha 72.45496723\n_cell_angle_beta 72.45496723\n_cell_angle_gamma 90.0395558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5831809999999998 0.20839499999999997 0.833273 1.0000\n Ca Ca2 1.0 0.20839499999999989 0.5831809999999996 0.333273 1.0000\n Pr Pr1 1.0 0.62313 0.7519909999999999 0.00010200000000000001 1.0000\n Pr Pr2 1.0 0.876661 0.250675 0.999015 1.0000\n Pr Pr3 1.0 0.29248899999999994 0.540302 0.9169900000000001 1.0000\n Pr Pr4 1.0 0.875187 0.6223509999999999 0.750119 1.0000\n Pr Pr5 1.0 0.28889799999999993 0.41643099999999994 0.6667870000000001 1.0000\n Pr Pr6 1.0 0.541303 0.9182789999999997 0.6674330000000002 1.0000\n Pr Pr7 1.0 0.08325099999999996 0.9610499999999998 0.8332940000000001 1.0000\n Pr Pr8 1.0 0.9575389999999999 0.208548 0.583417 1.0000\n Pr Pr9 1.0 0.250675 0.876661 0.49901500000000004 1.0000\n Pr Pr10 1.0 0.96105 0.08325100000000003 0.333294 1.0000\n Pr Pr11 1.0 0.540302 0.292489 0.41699 1.0000\n Pr Pr12 1.0 0.7519909999999999 0.62313 0.500102 1.0000\n Pr Pr13 1.0 0.622351 0.875187 0.250119 1.0000\n Pr Pr14 1.0 0.9182789999999998 0.541303 0.167433 1.0000\n Pr Pr15 1.0 0.20854799999999987 0.9575389999999999 0.083417 1.0000\n Pr Pr16 1.0 0.416431 0.288898 0.16678700000000002 1.0000\n Se Se1 1.0 0.3822150000000001 0.880221 0.883081 1.0000\n Se Se2 1.0 0.5996029999999998 0.45296599999999987 0.951085 1.0000\n Se Se3 1.0 0.567078 0.570732 0.715229 1.0000\n Se Se4 1.0 0.9506649999999999 0.5997160000000001 0.950296 1.0000\n Se Se5 1.0 0.215784 0.716502 0.716672 1.0000\n Se Se6 1.0 0.23627799999999996 0.23154400000000006 0.882955 1.0000\n Se Se7 1.0 0.785293 0.9298869999999999 0.783124 1.0000\n Se Se8 1.0 0.9304749999999999 0.28110999999999997 0.784014 1.0000\n Se Se9 1.0 0.052371 0.550026 0.549267 1.0000\n Se Se10 1.0 0.26707799999999987 0.116239 0.616107 1.0000\n Se Se11 1.0 0.616503 0.26719499999999996 0.6181620000000001 1.0000\n Se Se12 1.0 0.23154399999999997 0.236278 0.382955 1.0000\n Se Se13 1.0 0.8802210000000001 0.382215 0.383081 1.0000\n Se Se14 1.0 0.9003399999999999 0.900516 0.549577 1.0000\n Se Se15 1.0 0.452966 0.599603 0.451085 1.0000\n Se Se16 1.0 0.599716 0.9506650000000002 0.450296 1.0000\n Se Se17 1.0 0.716502 0.21578399999999995 0.21667200000000003 1.0000\n Se Se18 1.0 0.9298869999999999 0.7852929999999999 0.283124 1.0000\n Se Se19 1.0 0.9005159999999997 0.9003399999999999 0.049577 1.0000\n Se Se20 1.0 0.28111 0.930475 0.284014 1.0000\n Se Se21 1.0 0.550026 0.05237100000000001 0.049267 1.0000\n Se Se22 1.0 0.570732 0.567078 0.215229 1.0000\n Se Se23 1.0 0.11623899999999995 0.267078 0.116107 1.0000\n Se Se24 1.0 0.267195 0.616503 0.118162 1.0000\n Sg Sg1 1.0 0.5740112719999999 0.3681531699999999 0.16698984400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb8d3246-6559-4945-b81d-cc0406797565", "mp_id": "mp-1027965", "action_prompt": "Insert a Sm atom in the line between atoms at indices 1 and 14, and the inserted atom must be 1.01 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum \"Y1 Mg14 Ga1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14GaSm\n_chemical_formula_sum \"Y1 Mg14 Ga1 Sm1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n Sm Sm1 1.0 0.3122050503 0.40610224015 0.6815250867 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9304429-e410-4d7d-9b7d-71502742888d", "mp_id": "mp-1045861", "action_prompt": "Insert a Pt atom in the line between atoms at indices 20 and 13, and the inserted atom must be 2.84 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mn9O13\n_chemical_formula_sum \"Ca2 Mn9 O13\"\n_cell_length_a 5.43810899\n_cell_length_b 5.43810899\n_cell_length_c 17.17977876\n_cell_angle_alpha 81.35035052\n_cell_angle_beta 81.35035052\n_cell_angle_gamma 33.81424450000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7709360000000001 0.7709359999999997 0.230477 1.0000\n Ca Ca2 1.0 0.22906400000000005 0.22906400000000002 0.769523 1.0000\n Mn Mn1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.34709100000000004 0.3470909999999999 0.040059 1.0000\n Mn Mn3 1.0 0.652909 0.652909 0.9599410000000002 1.0000\n Mn Mn4 1.0 0.24160500000000004 0.24160499999999996 0.419673 1.0000\n Mn Mn5 1.0 0.758395 0.758395 0.580327 1.0000\n Mn Mn6 1.0 0.05322400000000001 0.05322400000000001 0.12303699999999998 1.0000\n Mn Mn7 1.0 0.9467759999999996 0.946776 0.876963 1.0000\n Mn Mn8 1.0 0.00030299999999998194 0.0003030000000000121 0.332559 1.0000\n Mn Mn9 1.0 0.9996970000000005 0.9996969999999995 0.667441 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.11555999999999998 0.11556 0.226503 1.0000\n O O3 1.0 0.88444 0.88444 0.773497 1.0000\n O O4 1.0 0.6991569999999999 0.699157 0.067294 1.0000\n O O5 1.0 0.30084299999999997 0.3008430000000001 0.932706 1.0000\n O O6 1.0 0.4074120000000001 0.407412 0.141007 1.0000\n O O7 1.0 0.5925879999999999 0.592588 0.858993 1.0000\n O O8 1.0 0.361288 0.36128800000000005 0.320937 1.0000\n O O9 1.0 0.6387120000000005 0.6387119999999997 0.679063 1.0000\n O O10 1.0 0.616345 0.616345 0.386393 1.0000\n O O11 1.0 0.3836550000000005 0.38365499999999997 0.613607 1.0000\n O O12 1.0 0.8583060000000002 0.858306 0.469332 1.0000\n O O13 1.0 0.14169399999999996 0.141694 0.530668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mn9O13Pt\n_chemical_formula_sum \"Ca2 Mn9 O13 Pt1\"\n_cell_length_a 5.43810899\n_cell_length_b 5.43810899\n_cell_length_c 17.17977876\n_cell_angle_alpha 81.35035052\n_cell_angle_beta 81.35035052\n_cell_angle_gamma 33.81424450000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7709360000000001 0.7709359999999997 0.230477 1.0000\n Ca Ca2 1.0 0.22906400000000005 0.22906400000000002 0.769523 1.0000\n Mn Mn1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn2 1.0 0.34709100000000004 0.3470909999999999 0.040059 1.0000\n Mn Mn3 1.0 0.652909 0.652909 0.9599410000000002 1.0000\n Mn Mn4 1.0 0.24160500000000004 0.24160499999999996 0.419673 1.0000\n Mn Mn5 1.0 0.758395 0.758395 0.580327 1.0000\n Mn Mn6 1.0 0.05322400000000001 0.05322400000000001 0.12303699999999998 1.0000\n Mn Mn7 1.0 0.9467759999999996 0.946776 0.876963 1.0000\n Mn Mn8 1.0 0.00030299999999998194 0.0003030000000000121 0.332559 1.0000\n Mn Mn9 1.0 0.9996970000000005 0.9996969999999995 0.667441 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.11555999999999998 0.11556 0.226503 1.0000\n O O3 1.0 0.88444 0.88444 0.773497 1.0000\n O O4 1.0 0.6991569999999999 0.699157 0.067294 1.0000\n O O5 1.0 0.30084299999999997 0.3008430000000001 0.932706 1.0000\n O O6 1.0 0.4074120000000001 0.407412 0.141007 1.0000\n O O7 1.0 0.5925879999999999 0.592588 0.858993 1.0000\n O O8 1.0 0.361288 0.36128800000000005 0.320937 1.0000\n O O9 1.0 0.6387120000000005 0.6387119999999997 0.679063 1.0000\n O O10 1.0 0.616345 0.616345 0.386393 1.0000\n O O11 1.0 0.3836550000000005 0.38365499999999997 0.613607 1.0000\n O O12 1.0 0.8583060000000002 0.858306 0.469332 1.0000\n O O13 1.0 0.14169399999999996 0.141694 0.530668 1.0000\n Pt Pt1 1.0 0.7163444350000003 0.7163444349999999 0.5307827919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0cc565c-0f4c-44e3-abe0-14f412e40c5f", "mp_id": "mp-1175749", "action_prompt": "Insert a H atom in the line between atoms at indices 20 and 7, and the inserted atom must be 7.38 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.941684\n_cell_length_b 6.452902369999999\n_cell_length_c 8.58674106\n_cell_angle_alpha 82.81201373999998\n_cell_angle_beta 109.37247198\n_cell_angle_gamma 114.16547318\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.756042 0.7403740000000001 0.259912 1.0000\n Li Li2 1.0 0.258748 0.0056099999999999995 0.498139 1.0000\n Li Li3 1.0 0.24865499999999996 0.7432330000000001 0.2598699999999998 1.0000\n Li Li4 1.0 0.7412519999999997 0.99439 0.5018609999999997 1.0000\n Li Li5 1.0 0.7513450000000002 0.256767 0.7401299999999996 1.0000\n Li Li6 1.0 0.24395800000000012 0.259626 0.740088 1.0000\n Li Li7 1.0 0.259602 0.506893 0.999718 1.0000\n Li Li8 1.0 0.7403980000000002 0.4931070000000001 0.00028199999999999986 1.0000\n Li Li9 1.0 3.7370651977626425e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.517225 0.261582 0.253141 1.0000\n Co Co2 1.0 0.4827750000000002 0.7384180000000001 0.746859 1.0000\n Co Co3 1.0 0.0028770000000000085 0.256288 0.252609 1.0000\n Co Co4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Co Co5 1.0 0.997123 0.7437120000000003 0.7473909999999997 1.0000\n O O1 1.0 0.10944299999999994 0.014177 0.2387189999999999 1.0000\n O O2 1.0 0.6064139999999998 0.262785 0.4847299999999998 1.0000\n O O3 1.0 0.609069 0.008450000000000001 0.23903799999999992 1.0000\n O O4 1.0 0.16284499999999996 0.278579 0.485409 1.0000\n O O5 1.0 0.11304600000000002 0.513829 0.750734 1.0000\n O O6 1.0 0.602531 0.5070010000000001 0.7379559999999996 1.0000\n O O7 1.0 0.609954 0.7595380000000002 0.9881699999999999 1.0000\n O O8 1.0 0.1531329999999999 0.7776860000000002 0.992165 1.0000\n O O9 1.0 0.3974690000000001 0.49299900000000013 0.262044 1.0000\n O O10 1.0 0.8371550000000001 0.7214210000000001 0.514591 1.0000\n O O11 1.0 0.8869539999999996 0.486171 0.24926599999999996 1.0000\n O O12 1.0 0.393586 0.737215 0.51527 1.0000\n O O13 1.0 0.390931 0.99155 0.760962 1.0000\n O O14 1.0 0.8905569999999998 0.985823 0.7612809999999997 1.0000\n O O15 1.0 0.846867 0.222314 0.007834999999999995 1.0000\n O O16 1.0 0.390046 0.24046200000000004 0.01183 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16H\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 H1\"\n_cell_length_a 5.941684\n_cell_length_b 6.452902369999999\n_cell_length_c 8.58674106\n_cell_angle_alpha 82.81201373999998\n_cell_angle_beta 109.37247198\n_cell_angle_gamma 114.16547318\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.756042 0.7403740000000001 0.259912 1.0000\n Li Li2 1.0 0.258748 0.0056099999999999995 0.498139 1.0000\n Li Li3 1.0 0.24865499999999996 0.7432330000000001 0.2598699999999998 1.0000\n Li Li4 1.0 0.7412519999999997 0.99439 0.5018609999999997 1.0000\n Li Li5 1.0 0.7513450000000002 0.256767 0.7401299999999996 1.0000\n Li Li6 1.0 0.24395800000000012 0.259626 0.740088 1.0000\n Li Li7 1.0 0.259602 0.506893 0.999718 1.0000\n Li Li8 1.0 0.7403980000000002 0.4931070000000001 0.00028199999999999986 1.0000\n Li Li9 1.0 3.7370651977626425e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.517225 0.261582 0.253141 1.0000\n Co Co2 1.0 0.4827750000000002 0.7384180000000001 0.746859 1.0000\n Co Co3 1.0 0.0028770000000000085 0.256288 0.252609 1.0000\n Co Co4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Co Co5 1.0 0.997123 0.7437120000000003 0.7473909999999997 1.0000\n O O1 1.0 0.10944299999999994 0.014177 0.2387189999999999 1.0000\n O O2 1.0 0.6064139999999998 0.262785 0.4847299999999998 1.0000\n O O3 1.0 0.609069 0.008450000000000001 0.23903799999999992 1.0000\n O O4 1.0 0.16284499999999996 0.278579 0.485409 1.0000\n O O5 1.0 0.11304600000000002 0.513829 0.750734 1.0000\n O O6 1.0 0.602531 0.5070010000000001 0.7379559999999996 1.0000\n O O7 1.0 0.609954 0.7595380000000002 0.9881699999999999 1.0000\n O O8 1.0 0.1531329999999999 0.7776860000000002 0.992165 1.0000\n O O9 1.0 0.3974690000000001 0.49299900000000013 0.262044 1.0000\n O O10 1.0 0.8371550000000001 0.7214210000000001 0.514591 1.0000\n O O11 1.0 0.8869539999999996 0.486171 0.24926599999999996 1.0000\n O O12 1.0 0.393586 0.737215 0.51527 1.0000\n O O13 1.0 0.390931 0.99155 0.760962 1.0000\n O O14 1.0 0.8905569999999998 0.985823 0.7612809999999997 1.0000\n O O15 1.0 0.846867 0.222314 0.007834999999999995 1.0000\n O O16 1.0 0.390046 0.24046200000000004 0.01183 1.0000\n H H1 1.0 0.65884224 0.49580086000000007 0.09784075999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0cad9a5-a44b-44f8-8350-da13a62c6998", "mp_id": "mp-1229052", "action_prompt": "Insert a Y atom in the line between atoms at indices 14 and 19, and the inserted atom must be 1.20 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al41V4\n_chemical_formula_sum \"Al41 V4\"\n_cell_length_a 10.13341311\n_cell_length_b 10.133404340000002\n_cell_length_c 10.13343431\n_cell_angle_alpha 60.00027868000001\n_cell_angle_beta 60.00000942\n_cell_angle_gamma 60.00008363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37852177999999986 0.8738304500000001 0.87382256 1.0000\n Al Al2 1.0 0.8738378399999999 0.3785407 0.87380145 1.0000\n Al Al3 1.0 0.8738282399999999 0.8738267999999999 0.37851621 1.0000\n Al Al4 1.0 0.87381991 0.873837 0.87380183 1.0000\n Al Al5 1.0 0.81789276 0.55166194 0.55165884 1.0000\n Al Al6 1.0 0.5516619999999999 0.81788641 0.07879028 1.0000\n Al Al7 1.0 0.55166285 0.07878535 0.81788777 1.0000\n Al Al8 1.0 0.07879035000000004 0.55165988 0.55165911 1.0000\n Al Al9 1.0 0.5516656199999997 0.5516643 0.81788797 1.0000\n Al Al10 1.0 0.8178892699999992 0.07878730000000002 0.55165912 1.0000\n Al Al11 1.0 0.07878668999999966 0.8178892200000005 0.55166083 1.0000\n Al Al12 1.0 0.55166309 0.55166198 0.07878661 1.0000\n Al Al13 1.0 0.5516633399999996 0.8178911200000005 0.55165959 1.0000\n Al Al14 1.0 0.07878587000000008 0.5516610599999999 0.81788945 1.0000\n Al Al15 1.0 0.81788796 0.55166064 0.07879038 1.0000\n Al Al16 1.0 0.5516608299999999 0.07878949 0.55165982 1.0000\n Al Al17 1.0 0.9320470599999999 0.19844013 0.19844446 1.0000\n Al Al18 1.0 0.19843669999999997 0.93204923 0.67107706 1.0000\n Al Al19 1.0 0.19843434000000007 0.6710788000000001 0.93205424 1.0000\n Al Al20 1.0 0.6710662399999999 0.19844156 0.19844525 1.0000\n Al Al21 1.0 0.19843292999999998 0.19843134 0.93205327 1.0000\n Al Al22 1.0 0.9320469099999997 0.67106547 0.19844556 1.0000\n Al Al23 1.0 0.6710672999999999 0.9320449500000001 0.19844617 1.0000\n Al Al24 1.0 0.19843471999999993 0.19844293000000007 0.67106845 1.0000\n Al Al25 1.0 0.19843988999999995 0.9320464700000002 0.19844513 1.0000\n Al Al26 1.0 0.67108028 0.19843387000000007 0.93205293 1.0000\n Al Al27 1.0 0.9320496 0.19843588000000004 0.67107644 1.0000\n Al Al28 1.0 0.19844168999999998 0.67106421 0.19844546 1.0000\n Al Al29 1.0 0.11004030999999997 0.11004047000000003 0.38995971 1.0000\n Al Al30 1.0 0.38996200000000003 0.38996119 0.11004099 1.0000\n Al Al31 1.0 0.11003932000000002 0.38995723 0.11004448 1.0000\n Al Al32 1.0 0.38995686 0.11004203999999997 0.38995921 1.0000\n Al Al33 1.0 0.38995773 0.11003934000000004 0.11004406 1.0000\n Al Al34 1.0 0.11004171999999998 0.38995643 0.38995875 1.0000\n Al Al35 1.0 0.63968088 0.63967898 0.36031986 1.0000\n Al Al36 1.0 0.36032044999999985 0.36031882 0.63967893 1.0000\n Al Al37 1.0 0.6396826 0.36031888 0.6396785 1.0000\n Al Al38 1.0 0.36032114999999953 0.63967907 0.3603204 1.0000\n Al Al39 1.0 0.36032051999999987 0.63968089 0.6396786 1.0000\n Al Al40 1.0 0.6396800499999997 0.36031996000000016 0.36032021 1.0000\n Al Al41 1.0 0.7499996400000001 0.74999906 0.74999997 1.0000\n V V1 1.0 0.87478223 0.37506964000000004 0.37507396 1.0000\n V V2 1.0 0.37507134 0.8747812700000002 0.37507516 1.0000\n V V3 1.0 0.37507276999999994 0.37507239 0.87478196 1.0000\n V V4 1.0 0.37507234 0.37507187000000003 0.37507402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al41V4Y\n_chemical_formula_sum \"Al41 V4 Y1\"\n_cell_length_a 10.13341311\n_cell_length_b 10.133404340000002\n_cell_length_c 10.13343431\n_cell_angle_alpha 60.00027868000001\n_cell_angle_beta 60.00000942\n_cell_angle_gamma 60.00008363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37852177999999986 0.8738304500000001 0.87382256 1.0000\n Al Al2 1.0 0.8738378399999999 0.3785407 0.87380145 1.0000\n Al Al3 1.0 0.8738282399999999 0.8738267999999999 0.37851621 1.0000\n Al Al4 1.0 0.87381991 0.873837 0.87380183 1.0000\n Al Al5 1.0 0.81789276 0.55166194 0.55165884 1.0000\n Al Al6 1.0 0.5516619999999999 0.81788641 0.07879028 1.0000\n Al Al7 1.0 0.55166285 0.07878535 0.81788777 1.0000\n Al Al8 1.0 0.07879035000000004 0.55165988 0.55165911 1.0000\n Al Al9 1.0 0.5516656199999997 0.5516643 0.81788797 1.0000\n Al Al10 1.0 0.8178892699999992 0.07878730000000002 0.55165912 1.0000\n Al Al11 1.0 0.07878668999999966 0.8178892200000005 0.55166083 1.0000\n Al Al12 1.0 0.55166309 0.55166198 0.07878661 1.0000\n Al Al13 1.0 0.5516633399999996 0.8178911200000005 0.55165959 1.0000\n Al Al14 1.0 0.07878587000000008 0.5516610599999999 0.81788945 1.0000\n Al Al15 1.0 0.81788796 0.55166064 0.07879038 1.0000\n Al Al16 1.0 0.5516608299999999 0.07878949 0.55165982 1.0000\n Al Al17 1.0 0.9320470599999999 0.19844013 0.19844446 1.0000\n Al Al18 1.0 0.19843669999999997 0.93204923 0.67107706 1.0000\n Al Al19 1.0 0.19843434000000007 0.6710788000000001 0.93205424 1.0000\n Al Al20 1.0 0.6710662399999999 0.19844156 0.19844525 1.0000\n Al Al21 1.0 0.19843292999999998 0.19843134 0.93205327 1.0000\n Al Al22 1.0 0.9320469099999997 0.67106547 0.19844556 1.0000\n Al Al23 1.0 0.6710672999999999 0.9320449500000001 0.19844617 1.0000\n Al Al24 1.0 0.19843471999999993 0.19844293000000007 0.67106845 1.0000\n Al Al25 1.0 0.19843988999999995 0.9320464700000002 0.19844513 1.0000\n Al Al26 1.0 0.67108028 0.19843387000000007 0.93205293 1.0000\n Al Al27 1.0 0.9320496 0.19843588000000004 0.67107644 1.0000\n Al Al28 1.0 0.19844168999999998 0.67106421 0.19844546 1.0000\n Al Al29 1.0 0.11004030999999997 0.11004047000000003 0.38995971 1.0000\n Al Al30 1.0 0.38996200000000003 0.38996119 0.11004099 1.0000\n Al Al31 1.0 0.11003932000000002 0.38995723 0.11004448 1.0000\n Al Al32 1.0 0.38995686 0.11004203999999997 0.38995921 1.0000\n Al Al33 1.0 0.38995773 0.11003934000000004 0.11004406 1.0000\n Al Al34 1.0 0.11004171999999998 0.38995643 0.38995875 1.0000\n Al Al35 1.0 0.63968088 0.63967898 0.36031986 1.0000\n Al Al36 1.0 0.36032044999999985 0.36031882 0.63967893 1.0000\n Al Al37 1.0 0.6396826 0.36031888 0.6396785 1.0000\n Al Al38 1.0 0.36032114999999953 0.63967907 0.3603204 1.0000\n Al Al39 1.0 0.36032051999999987 0.63968089 0.6396786 1.0000\n Al Al40 1.0 0.6396800499999997 0.36031996000000016 0.36032021 1.0000\n Al Al41 1.0 0.7499996400000001 0.74999906 0.74999997 1.0000\n V V1 1.0 0.87478223 0.37506964000000004 0.37507396 1.0000\n V V2 1.0 0.37507134 0.8747812700000002 0.37507516 1.0000\n V V3 1.0 0.37507276999999994 0.37507239 0.87478196 1.0000\n V V4 1.0 0.37507234 0.37507187000000003 0.37507402 1.0000\n Y Y1 1.0 0.77340097884 0.44463525876000004 0.11504580560999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62845c8a-82f1-42ad-b6dc-1f8a0841492c", "mp_id": "mp-1174080", "action_prompt": "Insert a Sg atom in the line between atoms at indices 3 and 4, and the inserted atom must be 2.94 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnCo3O8\n_chemical_formula_sum \"Li4 Mn1 Co3 O8\"\n_cell_length_a 9.86198462\n_cell_length_b 9.86198462\n_cell_length_c 5.10375864\n_cell_angle_alpha 83.85536122000002\n_cell_angle_beta 83.85536122000002\n_cell_angle_gamma 16.960982359999992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8745040000000001 0.8745039999999998 0.882538 1.0000\n Li Li2 1.0 0.12549600000000005 0.12549599999999997 0.11746200000000001 1.0000\n Li Li3 1.0 0.3733260000000001 0.3733259999999999 0.365557 1.0000\n Li Li4 1.0 0.626674 0.6266739999999998 0.634443 1.0000\n Mn Mn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.2504179999999999 0.2504179999999999 0.749554 1.0000\n Co Co2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Co Co3 1.0 0.7495820000000001 0.7495819999999999 0.250446 1.0000\n O O1 1.0 0.8083379999999998 0.8083379999999999 0.567146 1.0000\n O O2 1.0 0.05646899999999998 0.056469 0.8379810000000001 1.0000\n O O3 1.0 0.30715299999999995 0.307153 0.0684 1.0000\n O O4 1.0 0.5528939999999999 0.552894 0.309192 1.0000\n O O5 1.0 0.943531 0.9435309999999998 0.162019 1.0000\n O O6 1.0 0.19166200000000003 0.19166199999999994 0.43285400000000007 1.0000\n O O7 1.0 0.44710600000000006 0.447106 0.690808 1.0000\n O O8 1.0 0.6928470000000001 0.692847 0.9315999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnCo3O8Sg\n_chemical_formula_sum \"Li4 Mn1 Co3 O8 Sg1\"\n_cell_length_a 9.86198462\n_cell_length_b 9.86198462\n_cell_length_c 5.10375864\n_cell_angle_alpha 83.85536122000002\n_cell_angle_beta 83.85536122000002\n_cell_angle_gamma 16.960982359999992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8745040000000001 0.8745039999999998 0.882538 1.0000\n Li Li2 1.0 0.12549600000000005 0.12549599999999997 0.11746200000000001 1.0000\n Li Li3 1.0 0.3733260000000001 0.3733259999999999 0.365557 1.0000\n Li Li4 1.0 0.626674 0.6266739999999998 0.634443 1.0000\n Mn Mn1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.2504179999999999 0.2504179999999999 0.749554 1.0000\n Co Co2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Co Co3 1.0 0.7495820000000001 0.7495819999999999 0.250446 1.0000\n O O1 1.0 0.8083379999999998 0.8083379999999999 0.567146 1.0000\n O O2 1.0 0.05646899999999998 0.056469 0.8379810000000001 1.0000\n O O3 1.0 0.30715299999999995 0.307153 0.0684 1.0000\n O O4 1.0 0.5528939999999999 0.552894 0.309192 1.0000\n O O5 1.0 0.943531 0.9435309999999998 0.162019 1.0000\n O O6 1.0 0.19166200000000003 0.19166199999999994 0.43285400000000007 1.0000\n O O7 1.0 0.44710600000000006 0.447106 0.690808 1.0000\n O O8 1.0 0.6928470000000001 0.692847 0.9315999999999999 1.0000\n Sg Sg1 1.0 0.47689891399999995 0.47689891399999984 0.6023111229999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a407206-76ef-418f-af69-e4cb4948f11a", "mp_id": "mp-1030101", "action_prompt": "Insert a Mo atom in the line between atoms at indices 6 and 10, and the inserted atom must be 1.41 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4MoW3Se4\n_chemical_formula_sum \"Te4 Mo1 W3 Se4\"\n_cell_length_a 3.43778909\n_cell_length_b 3.43778909\n_cell_length_c 39.166563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00002099000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.046575 1.0000\n Te Te2 1.0 0.3333329999999999 0.666667 0.421944 1.0000\n Te Te3 1.0 0.3333329999999999 0.666667 0.141268 1.0000\n Te Te4 1.0 0.3333329999999999 0.666667 0.517373 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093918 1.0000\n W W1 1.0 0.0 0.0 0.46966099999999994 1.0000\n W W2 1.0 0.3333329999999999 0.666667 0.2817999999999999 1.0000\n W W3 1.0 0.3333329999999999 0.666667 0.657545 1.0000\n Se Se1 1.0 0.0 0.0 0.323761 1.0000\n Se Se2 1.0 0.0 0.0 0.6994829999999997 1.0000\n Se Se3 1.0 0.0 0.0 0.23984099999999994 1.0000\n Se Se4 1.0 0.0 0.0 0.615577 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4MoW3Se4Mo\n_chemical_formula_sum \"Te4 Mo2 W3 Se4\"\n_cell_length_a 3.43778909\n_cell_length_b 3.43778909\n_cell_length_c 39.166563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00002099000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333329999999999 0.666667 0.046575 1.0000\n Te Te2 1.0 0.3333329999999999 0.666667 0.421944 1.0000\n Te Te3 1.0 0.3333329999999999 0.666667 0.141268 1.0000\n Te Te4 1.0 0.3333329999999999 0.666667 0.517373 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093918 1.0000\n W W1 1.0 0.0 0.0 0.46966099999999994 1.0000\n W W2 1.0 0.3333329999999999 0.666667 0.2817999999999999 1.0000\n W W3 1.0 0.3333329999999999 0.666667 0.657545 1.0000\n Se Se1 1.0 0.0 0.0 0.323761 1.0000\n Se Se2 1.0 0.0 0.0 0.6994829999999997 1.0000\n Se Se3 1.0 0.0 0.0 0.23984099999999994 1.0000\n Se Se4 1.0 0.0 0.0 0.615577 1.0000\n Mo Mo2 1.0 0.1509998489999999 0.30200015099999994 0.2588484269999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e5dfe11-96e9-431c-ac00-1544779be5c2", "mp_id": "mp-1194859", "action_prompt": "Insert a Be atom in the line between atoms at indices 37 and 2, and the inserted atom must be 1.21 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4V4Te8O32\n_chemical_formula_sum \"Al4 V4 Te8 O32\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4V4Te8O32Be\n_chemical_formula_sum \"Al4 V4 Te8 O32 Be1\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n Be Be1 1.0 0.4700473999999998 0.354350848 0.7828138640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "239d19ae-44a4-4603-a814-35478cd6a7aa", "mp_id": "mp-18561", "action_prompt": "Insert a Ho atom in the line between atoms at indices 12 and 5, and the inserted atom must be 5.44 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga4As2Rh10\n_chemical_formula_sum \"Ga4 As2 Rh10\"\n_cell_length_a 4.01954392\n_cell_length_b 5.46160756\n_cell_length_c 10.19616715\n_cell_angle_alpha 89.98949256000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.38740413 0.34994879 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.61259587 0.65005121 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.11235177999999998 0.8497111500000001 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.8876482199999999 0.15028885 1.0000\n As As1 1.0 0.0 1.9851337917906068e-20 0.4999999999999999 1.0000\n As As2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.33255612 0.10330399 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.66744388 0.8966960099999999 1.0000\n Rh Rh3 1.0 0.4999999999999999 0.8322728899999999 0.39685854 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.16772711 0.60314146 1.0000\n Rh Rh5 1.0 0.0 0.86312375 0.72385022 1.0000\n Rh Rh6 1.0 0.0 0.13687625 0.27614978 1.0000\n Rh Rh7 1.0 0.0 0.36294761 0.77602637 1.0000\n Rh Rh8 1.0 0.0 0.63705239 0.22397363 1.0000\n Rh Rh9 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Rh Rh10 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga4As2Rh10Ho\n_chemical_formula_sum \"Ga4 As2 Rh10 Ho1\"\n_cell_length_a 4.01954392\n_cell_length_b 5.46160756\n_cell_length_c 10.19616715\n_cell_angle_alpha 89.98949256000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.38740413 0.34994879 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.61259587 0.65005121 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.11235177999999998 0.8497111500000001 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.8876482199999999 0.15028885 1.0000\n As As1 1.0 0.0 1.9851337917906068e-20 0.4999999999999999 1.0000\n As As2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Rh Rh1 1.0 0.4999999999999999 0.33255612 0.10330399 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.66744388 0.8966960099999999 1.0000\n Rh Rh3 1.0 0.4999999999999999 0.8322728899999999 0.39685854 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.16772711 0.60314146 1.0000\n Rh Rh5 1.0 0.0 0.86312375 0.72385022 1.0000\n Rh Rh6 1.0 0.0 0.13687625 0.27614978 1.0000\n Rh Rh7 1.0 0.0 0.36294761 0.77602637 1.0000\n Rh Rh8 1.0 0.0 0.63705239 0.22397363 1.0000\n Rh Rh9 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Rh Rh10 1.0 0.0 0.0 0.0 1.0000\n Ho Ho1 1.0 0.0 0.4566914447599999 0.24522433291999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ecffba1-9ee3-4580-bb62-247bed07f54f", "mp_id": "mp-1208667", "action_prompt": "Insert a At atom in the line between atoms at indices 0 and 6, and the inserted atom must be 3.87 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2C4O10\n_chemical_formula_sum \"Sr2 C4 O10\"\n_cell_length_a 6.4825783\n_cell_length_b 6.482578300000001\n_cell_length_c 6.55297993\n_cell_angle_alpha 75.39235516\n_cell_angle_beta 75.39235516\n_cell_angle_gamma 72.68142132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.809745 0.8097450000000002 0.017346 1.0000\n Sr Sr2 1.0 0.19025500000000004 0.190255 0.982654 1.0000\n C C1 1.0 0.6027640000000003 0.39723600000000003 0.0 1.0000\n C C2 1.0 0.397236 0.602764 0.0 1.0000\n C C3 1.0 0.9337160000000003 0.9337160000000002 0.463104 1.0000\n C C4 1.0 0.06628400000000001 0.066284 0.536896 1.0000\n O O1 1.0 0.571404 0.215039 0.9945779999999999 1.0000\n O O2 1.0 0.42859600000000003 0.784961 0.005422 1.0000\n O O3 1.0 0.7849610000000004 0.428596 0.005422 1.0000\n O O4 1.0 0.2150390000000001 0.571404 0.9945779999999999 1.0000\n O O5 1.0 0.9532830000000004 0.953283 0.263353 1.0000\n O O6 1.0 0.04671700000000002 0.04671699999999998 0.736647 1.0000\n O O7 1.0 0.8232290000000003 0.8232290000000001 0.611671 1.0000\n O O8 1.0 0.17677100000000004 0.17677100000000004 0.388329 1.0000\n O O9 1.0 0.6329840000000003 0.632984 0.432536 1.0000\n O O10 1.0 0.367016 0.36701600000000006 0.567464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2C4O10At\n_chemical_formula_sum \"Sr2 C4 O10 At1\"\n_cell_length_a 6.4825783\n_cell_length_b 6.482578300000001\n_cell_length_c 6.55297993\n_cell_angle_alpha 75.39235516\n_cell_angle_beta 75.39235516\n_cell_angle_gamma 72.68142132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.809745 0.8097450000000002 0.017346 1.0000\n Sr Sr2 1.0 0.19025500000000004 0.190255 0.982654 1.0000\n C C1 1.0 0.6027640000000003 0.39723600000000003 0.0 1.0000\n C C2 1.0 0.397236 0.602764 0.0 1.0000\n C C3 1.0 0.9337160000000003 0.9337160000000002 0.463104 1.0000\n C C4 1.0 0.06628400000000001 0.066284 0.536896 1.0000\n O O1 1.0 0.571404 0.215039 0.9945779999999999 1.0000\n O O2 1.0 0.42859600000000003 0.784961 0.005422 1.0000\n O O3 1.0 0.7849610000000004 0.428596 0.005422 1.0000\n O O4 1.0 0.2150390000000001 0.571404 0.9945779999999999 1.0000\n O O5 1.0 0.9532830000000004 0.953283 0.263353 1.0000\n O O6 1.0 0.04671700000000002 0.04671699999999998 0.736647 1.0000\n O O7 1.0 0.8232290000000003 0.8232290000000001 0.611671 1.0000\n O O8 1.0 0.17677100000000004 0.17677100000000004 0.388329 1.0000\n O O9 1.0 0.6329840000000003 0.632984 0.432536 1.0000\n O O10 1.0 0.367016 0.36701600000000006 0.567464 1.0000\n At At1 1.0 0.6712688790000002 0.4642208140000001 0.5851177919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d6a9e7e-1962-4803-8970-182f6698753e", "mp_id": "mp-774827", "action_prompt": "Insert a Ti atom in the line between atoms at indices 2 and 15, and the inserted atom must be 0.71 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2CrTeO12\n_chemical_formula_sum \"Li4 V2 Cr1 Te1 O12\"\n_cell_length_a 5.06248\n_cell_length_b 5.32188995\n_cell_length_c 7.32971655\n_cell_angle_alpha 86.10822233999998\n_cell_angle_beta 89.72000477\n_cell_angle_gamma 89.92189222000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.998463 0.595441 0.27797000000000016 1.0000\n Li Li2 1.0 0.503522 0.079292 0.8043480000000001 1.0000\n Li Li3 1.0 0.003183999999999997 0.568549 0.7973080000000003 1.0000\n Li Li4 1.0 0.491672 0.05169299999999999 0.2645960000000001 1.0000\n V V1 1.0 0.004504 0.011672999999999994 0.503082 1.0000\n V V2 1.0 0.497822 0.521434 0.00153 1.0000\n Cr Cr1 1.0 0.9956060000000001 0.022432 0.005358 1.0000\n Te Te1 1.0 0.500786 0.501765 0.500267 1.0000\n O O1 1.0 0.6949270000000001 0.796575 0.42116100000000006 1.0000\n O O2 1.0 0.889224 0.990778 0.731605 1.0000\n O O3 1.0 0.689344 0.175372 0.04745000000000002 1.0000\n O O4 1.0 0.8098440000000001 0.299068 0.42548700000000017 1.0000\n O O5 1.0 0.206896 0.29238399999999987 0.9400820000000003 1.0000\n O O6 1.0 0.6288360000000001 0.476007 0.746447 1.0000\n O O7 1.0 0.375347 0.4737509999999999 0.2487290000000001 1.0000\n O O8 1.0 0.798371 0.673143 0.044866000000000024 1.0000\n O O9 1.0 0.179426 0.672062 0.5576770000000003 1.0000\n O O10 1.0 0.301645 0.7846059999999999 0.9406420000000003 1.0000\n O O11 1.0 0.109657 0.9822499999999998 0.25633700000000004 1.0000\n O O12 1.0 0.320928 0.17412399999999997 0.5562560000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2CrTeO12Ti\n_chemical_formula_sum \"Li4 V2 Cr1 Te1 O12 Ti1\"\n_cell_length_a 5.06248\n_cell_length_b 5.32188995\n_cell_length_c 7.32971655\n_cell_angle_alpha 86.10822233999998\n_cell_angle_beta 89.72000477\n_cell_angle_gamma 89.92189222000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.998463 0.595441 0.27797000000000016 1.0000\n Li Li2 1.0 0.503522 0.079292 0.8043480000000001 1.0000\n Li Li3 1.0 0.003183999999999997 0.568549 0.7973080000000003 1.0000\n Li Li4 1.0 0.491672 0.05169299999999999 0.2645960000000001 1.0000\n V V1 1.0 0.004504 0.011672999999999994 0.503082 1.0000\n V V2 1.0 0.497822 0.521434 0.00153 1.0000\n Cr Cr1 1.0 0.9956060000000001 0.022432 0.005358 1.0000\n Te Te1 1.0 0.500786 0.501765 0.500267 1.0000\n O O1 1.0 0.6949270000000001 0.796575 0.42116100000000006 1.0000\n O O2 1.0 0.889224 0.990778 0.731605 1.0000\n O O3 1.0 0.689344 0.175372 0.04745000000000002 1.0000\n O O4 1.0 0.8098440000000001 0.299068 0.42548700000000017 1.0000\n O O5 1.0 0.206896 0.29238399999999987 0.9400820000000003 1.0000\n O O6 1.0 0.6288360000000001 0.476007 0.746447 1.0000\n O O7 1.0 0.375347 0.4737509999999999 0.2487290000000001 1.0000\n O O8 1.0 0.798371 0.673143 0.044866000000000024 1.0000\n O O9 1.0 0.179426 0.672062 0.5576770000000003 1.0000\n O O10 1.0 0.301645 0.7846059999999999 0.9406420000000003 1.0000\n O O11 1.0 0.109657 0.9822499999999998 0.25633700000000004 1.0000\n O O12 1.0 0.320928 0.17412399999999997 0.5562560000000002 1.0000\n Ti Ti1 1.0 0.086678635 0.57953137 0.7183015900000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "949bf14d-5227-4ccf-9011-2b7535585306", "mp_id": "mp-757418", "action_prompt": "Insert a Am atom in the line between atoms at indices 28 and 41, and the inserted atom must be 2.23 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural KTi16O32\n_chemical_formula_sum \"K1 Ti16 O32\"\n_cell_length_a 8.536617\n_cell_length_b 8.53623361\n_cell_length_c 10.41363399\n_cell_angle_alpha 102.64098898\n_cell_angle_beta 112.04457826\n_cell_angle_gamma 105.95426343999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.476109 0.815014 0.996891 1.0000\n Ti Ti2 1.0 0.47557099999999997 0.064833 0.24618 1.0000\n Ti Ti3 1.0 0.181571 0.365658 0.889748 1.0000\n Ti Ti4 1.0 0.817666 0.884433 0.3595229999999999 1.0000\n Ti Ti5 1.0 0.8184289999999999 0.634342 0.11025199999999999 1.0000\n Ti Ti6 1.0 0.816537 0.13049999999999995 0.6117449999999999 1.0000\n Ti Ti7 1.0 0.5238910000000001 0.18498600000000004 0.003109 1.0000\n Ti Ti8 1.0 0.518509 0.43449800000000005 0.250469 1.0000\n Ti Ti9 1.0 0.47609 0.314527 0.496635 1.0000\n Ti Ti10 1.0 0.481491 0.565502 0.749531 1.0000\n Ti Ti11 1.0 0.182334 0.115567 0.640477 1.0000\n Ti Ti12 1.0 0.181557 0.615982 0.138891 1.0000\n Ti Ti13 1.0 0.18346300000000001 0.8695 0.388255 1.0000\n Ti Ti14 1.0 0.818443 0.38401799999999997 0.8611089999999999 1.0000\n Ti Ti15 1.0 0.5239100000000001 0.6854730000000002 0.503365 1.0000\n Ti Ti16 1.0 0.524429 0.935167 0.75382 1.0000\n O O1 1.0 0.36564399999999997 0.9799999999999999 0.031753 1.0000\n O O2 1.0 0.295493 0.625871 0.0019589999999999994 1.0000\n O O3 1.0 0.623966 0.6746900000000001 0.9700539999999999 1.0000\n O O4 1.0 0.625853 0.17585900000000004 0.470349 1.0000\n O O5 1.0 0.623809 0.924074 0.219824 1.0000\n O O6 1.0 0.376034 0.32531 0.029946 1.0000\n O O7 1.0 0.948354 0.877677 0.242662 1.0000\n O O8 1.0 0.94836 0.627424 0.9929289999999998 1.0000\n O O9 1.0 0.948597 0.12937499999999996 0.492267 1.0000\n O O10 1.0 0.9484819999999999 0.37819499999999995 0.7408159999999998 1.0000\n O O11 1.0 0.7057510000000001 0.623583 0.249598 1.0000\n O O12 1.0 0.704761 0.874003 0.49828799999999995 1.0000\n O O13 1.0 0.704507 0.374129 0.998041 1.0000\n O O14 1.0 0.365175 0.229835 0.281505 1.0000\n O O15 1.0 0.363056 0.479556 0.530912 1.0000\n O O16 1.0 0.362696 0.727942 0.779505 1.0000\n O O17 1.0 0.637304 0.272058 0.220495 1.0000\n O O18 1.0 0.636944 0.520444 0.46908800000000006 1.0000\n O O19 1.0 0.634356 0.02000000000000003 0.968247 1.0000\n O O20 1.0 0.295239 0.125997 0.501712 1.0000\n O O21 1.0 0.2942489999999998 0.3764169999999999 0.7504019999999998 1.0000\n O O22 1.0 0.29526 0.8755630000000001 0.251631 1.0000\n O O23 1.0 0.051403000000000074 0.8706250000000003 0.507733 1.0000\n O O24 1.0 0.05164000000000002 0.372576 0.007070999999999999 1.0000\n O O25 1.0 0.05151799999999998 0.621805 0.259184 1.0000\n O O26 1.0 0.05164600000000003 0.12232300000000002 0.757338 1.0000\n O O27 1.0 0.6244069999999998 0.4245759999999999 0.7197399999999998 1.0000\n O O28 1.0 0.37559299999999995 0.575424 0.28026 1.0000\n O O29 1.0 0.37619099999999994 0.07592599999999991 0.7801759999999999 1.0000\n O O30 1.0 0.374147 0.824141 0.529651 1.0000\n O O31 1.0 0.70474 0.124437 0.748369 1.0000\n O O32 1.0 0.634825 0.770165 0.718495 1.0000\n", "output": "data_image0\n_chemical_formula_structural KTi16O32Am\n_chemical_formula_sum \"K1 Ti16 O32 Am1\"\n_cell_length_a 8.536617\n_cell_length_b 8.53623361\n_cell_length_c 10.41363399\n_cell_angle_alpha 102.64098898\n_cell_angle_beta 112.04457826\n_cell_angle_gamma 105.95426343999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.476109 0.815014 0.996891 1.0000\n Ti Ti2 1.0 0.47557099999999997 0.064833 0.24618 1.0000\n Ti Ti3 1.0 0.181571 0.365658 0.889748 1.0000\n Ti Ti4 1.0 0.817666 0.884433 0.3595229999999999 1.0000\n Ti Ti5 1.0 0.8184289999999999 0.634342 0.11025199999999999 1.0000\n Ti Ti6 1.0 0.816537 0.13049999999999995 0.6117449999999999 1.0000\n Ti Ti7 1.0 0.5238910000000001 0.18498600000000004 0.003109 1.0000\n Ti Ti8 1.0 0.518509 0.43449800000000005 0.250469 1.0000\n Ti Ti9 1.0 0.47609 0.314527 0.496635 1.0000\n Ti Ti10 1.0 0.481491 0.565502 0.749531 1.0000\n Ti Ti11 1.0 0.182334 0.115567 0.640477 1.0000\n Ti Ti12 1.0 0.181557 0.615982 0.138891 1.0000\n Ti Ti13 1.0 0.18346300000000001 0.8695 0.388255 1.0000\n Ti Ti14 1.0 0.818443 0.38401799999999997 0.8611089999999999 1.0000\n Ti Ti15 1.0 0.5239100000000001 0.6854730000000002 0.503365 1.0000\n Ti Ti16 1.0 0.524429 0.935167 0.75382 1.0000\n O O1 1.0 0.36564399999999997 0.9799999999999999 0.031753 1.0000\n O O2 1.0 0.295493 0.625871 0.0019589999999999994 1.0000\n O O3 1.0 0.623966 0.6746900000000001 0.9700539999999999 1.0000\n O O4 1.0 0.625853 0.17585900000000004 0.470349 1.0000\n O O5 1.0 0.623809 0.924074 0.219824 1.0000\n O O6 1.0 0.376034 0.32531 0.029946 1.0000\n O O7 1.0 0.948354 0.877677 0.242662 1.0000\n O O8 1.0 0.94836 0.627424 0.9929289999999998 1.0000\n O O9 1.0 0.948597 0.12937499999999996 0.492267 1.0000\n O O10 1.0 0.9484819999999999 0.37819499999999995 0.7408159999999998 1.0000\n O O11 1.0 0.7057510000000001 0.623583 0.249598 1.0000\n O O12 1.0 0.704761 0.874003 0.49828799999999995 1.0000\n O O13 1.0 0.704507 0.374129 0.998041 1.0000\n O O14 1.0 0.365175 0.229835 0.281505 1.0000\n O O15 1.0 0.363056 0.479556 0.530912 1.0000\n O O16 1.0 0.362696 0.727942 0.779505 1.0000\n O O17 1.0 0.637304 0.272058 0.220495 1.0000\n O O18 1.0 0.636944 0.520444 0.46908800000000006 1.0000\n O O19 1.0 0.634356 0.02000000000000003 0.968247 1.0000\n O O20 1.0 0.295239 0.125997 0.501712 1.0000\n O O21 1.0 0.2942489999999998 0.3764169999999999 0.7504019999999998 1.0000\n O O22 1.0 0.29526 0.8755630000000001 0.251631 1.0000\n O O23 1.0 0.051403000000000074 0.8706250000000003 0.507733 1.0000\n O O24 1.0 0.05164000000000002 0.372576 0.007070999999999999 1.0000\n O O25 1.0 0.05151799999999998 0.621805 0.259184 1.0000\n O O26 1.0 0.05164600000000003 0.12232300000000002 0.757338 1.0000\n O O27 1.0 0.6244069999999998 0.4245759999999999 0.7197399999999998 1.0000\n O O28 1.0 0.37559299999999995 0.575424 0.28026 1.0000\n O O29 1.0 0.37619099999999994 0.07592599999999991 0.7801759999999999 1.0000\n O O30 1.0 0.374147 0.824141 0.529651 1.0000\n O O31 1.0 0.70474 0.124437 0.748369 1.0000\n O O32 1.0 0.634825 0.770165 0.718495 1.0000\n Am Am1 1.0 0.3983900329999999 0.7557221379999999 0.386148224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfd8315f-41c6-4d86-a566-a773021349e2", "mp_id": "mp-1213886", "action_prompt": "Insert a C atom in the line between atoms at indices 26 and 19, and the inserted atom must be 5.15 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce8Tl8F40\n_chemical_formula_sum \"Ce8 Tl8 F40\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce8Tl8F40C\n_chemical_formula_sum \"Ce8 Tl8 F40 C1\"\n_cell_length_a 8.27363409\n_cell_length_b 8.15768151\n_cell_length_c 13.54061819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.96680331999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.03655195 0.05600651 0.74629235 1.0000\n Ce Ce2 1.0 0.96344805 0.94399349 0.25370765 1.0000\n Ce Ce3 1.0 0.4634480499999999 0.94399349 0.24629235 1.0000\n Ce Ce4 1.0 0.53655195 0.05600651 0.7537076499999998 1.0000\n Ce Ce5 1.0 0.09590868999999992 0.5170315799999997 0.25612029 1.0000\n Ce Ce6 1.0 0.90409131 0.48296841999999984 0.74387971 1.0000\n Ce Ce7 1.0 0.4040913099999999 0.48296841999999984 0.75612029 1.0000\n Ce Ce8 1.0 0.59590869 0.5170315799999997 0.24387970999999997 1.0000\n Tl Tl1 1.0 0.30229341 0.22223401999999992 0.48106375999999995 1.0000\n Tl Tl2 1.0 0.69770659 0.77776598 0.5189362399999999 1.0000\n Tl Tl3 1.0 0.19770659 0.77776598 0.9810637599999997 1.0000\n Tl Tl4 1.0 0.8022934099999999 0.22223401999999992 0.01893624 1.0000\n Tl Tl5 1.0 0.27781951 0.26692306 0.02266206 1.0000\n Tl Tl6 1.0 0.7221804899999998 0.7330769399999997 0.9773379399999996 1.0000\n Tl Tl7 1.0 0.22218048999999995 0.7330769399999997 0.52266206 1.0000\n Tl Tl8 1.0 0.77781951 0.26692306 0.47733793999999985 1.0000\n F F1 1.0 0.06247754999999996 0.4783526499999998 0.09948201 1.0000\n F F2 1.0 0.93752245 0.52164735 0.90051799 1.0000\n F F3 1.0 0.43752244999999984 0.52164735 0.5994820099999998 1.0000\n F F4 1.0 0.56247755 0.4783526499999998 0.40051798999999993 1.0000\n F F5 1.0 0.01591235999999999 0.72512235 0.35171861999999987 1.0000\n F F6 1.0 0.9840876399999999 0.27487765 0.6482813799999999 1.0000\n F F7 1.0 0.48408764 0.27487765 0.85171862 1.0000\n F F8 1.0 0.5159123599999997 0.72512235 0.14828138 1.0000\n F F9 1.0 0.11127980999999999 0.43192735 0.40718284 1.0000\n F F10 1.0 0.8887201899999998 0.5680726499999996 0.5928171599999997 1.0000\n F F11 1.0 0.38872019 0.5680726499999996 0.90718284 1.0000\n F F12 1.0 0.61127981 0.43192735 0.09281716 1.0000\n F F13 1.0 0.31112913999999997 0.21727697 0.6869028399999998 1.0000\n F F14 1.0 0.6888708599999999 0.7827230299999997 0.3130971599999999 1.0000\n F F15 1.0 0.18887085999999992 0.7827230299999997 0.18690284 1.0000\n F F16 1.0 0.81112914 0.21727697 0.81309716 1.0000\n F F17 1.0 0.029640829999999976 0.2303073599999999 0.23978964 1.0000\n F F18 1.0 0.9703591699999999 0.7696926399999997 0.7602103599999999 1.0000\n F F19 1.0 0.4703591699999998 0.7696926399999997 0.73978964 1.0000\n F F20 1.0 0.52964083 0.2303073599999999 0.26021036 1.0000\n F F21 1.0 0.35586327 0.67922221 0.32085816 1.0000\n F F22 1.0 0.64413673 0.32077778999999984 0.6791418399999998 1.0000\n F F23 1.0 0.14413672999999996 0.32077778999999984 0.82085816 1.0000\n F F24 1.0 0.85586327 0.67922221 0.17914184 1.0000\n F F25 1.0 0.48163005 0.009400399999999995 0.60055461 1.0000\n F F26 1.0 0.51836995 0.9905995999999997 0.39944539 1.0000\n F F27 1.0 0.018369949999999906 0.9905995999999997 0.10055460999999999 1.0000\n F F28 1.0 0.9816300499999999 0.009400399999999995 0.8994453899999998 1.0000\n F F29 1.0 0.42261639 0.027976999999999988 0.10004216 1.0000\n F F30 1.0 0.57738361 0.972023 0.8999578399999999 1.0000\n F F31 1.0 0.07738360999999999 0.972023 0.60004216 1.0000\n F F32 1.0 0.92261639 0.027976999999999988 0.39995784 1.0000\n F F33 1.0 0.32343630999999984 0.4200235099999998 0.20810497 1.0000\n F F34 1.0 0.67656369 0.5799764899999996 0.7918950299999998 1.0000\n F F35 1.0 0.1765636899999999 0.5799764899999996 0.70810497 1.0000\n F F36 1.0 0.82343631 0.4200235099999998 0.29189503 1.0000\n F F37 1.0 0.23299429 0.03052941999999999 0.3046612199999999 1.0000\n F F38 1.0 0.7670057099999998 0.9694705799999996 0.6953387799999998 1.0000\n F F39 1.0 0.26700570999999984 0.9694705799999996 0.80466122 1.0000\n F F40 1.0 0.7329942899999998 0.03052941999999999 0.19533878 1.0000\n C C1 1.0 0.51504179072 0.5028462099999998 0.53883749405 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "beae0d82-f8ff-47fb-9cc8-42a36d08c849", "mp_id": "mp-1027998", "action_prompt": "Insert a Zn atom in the line between atoms at indices 9 and 7, and the inserted atom must be 1.08 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14ZnCu\n_chemical_formula_sum \"Mg14 Zn1 Cu1\"\n_cell_length_a 6.24905681\n_cell_length_b 6.24905632\n_cell_length_c 9.97630643\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000255999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16578697000000006 0.83289299 0.125 1.0000\n Mg Mg2 1.0 0.16418769000000003 0.83209334 0.625 1.0000\n Mg Mg3 1.0 0.66710701 0.33421303 0.125 1.0000\n Mg Mg4 1.0 0.66790666 0.33581231 0.625 1.0000\n Mg Mg5 1.0 0.66710701 0.83289299 0.125 1.0000\n Mg Mg6 1.0 0.66790666 0.83209334 0.625 1.0000\n Mg Mg7 1.0 0.32862419 0.17137581 0.37784161999999993 1.0000\n Mg Mg8 1.0 0.32862419 0.17137581 0.87215838 1.0000\n Mg Mg9 1.0 0.32862419 0.65724938 0.37784161999999993 1.0000\n Mg Mg10 1.0 0.32862419 0.65724938 0.87215838 1.0000\n Mg Mg11 1.0 0.84275062 0.17137581 0.37784161999999993 1.0000\n Mg Mg12 1.0 0.84275062 0.17137581 0.87215838 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37477283 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8752271699999998 1.0000\n Zn Zn1 1.0 0.16666700000000007 0.33333300000000005 0.125 1.0000\n Cu Cu1 1.0 0.16666700000000007 0.33333300000000005 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14ZnCuZn\n_chemical_formula_sum \"Mg14 Zn2 Cu1\"\n_cell_length_a 6.24905681\n_cell_length_b 6.24905632\n_cell_length_c 9.97630643\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000255999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16578697000000006 0.83289299 0.125 1.0000\n Mg Mg2 1.0 0.16418769000000003 0.83209334 0.625 1.0000\n Mg Mg3 1.0 0.66710701 0.33421303 0.125 1.0000\n Mg Mg4 1.0 0.66790666 0.33581231 0.625 1.0000\n Mg Mg5 1.0 0.66710701 0.83289299 0.125 1.0000\n Mg Mg6 1.0 0.66790666 0.83209334 0.625 1.0000\n Mg Mg7 1.0 0.32862419 0.17137581 0.37784161999999993 1.0000\n Mg Mg8 1.0 0.32862419 0.17137581 0.87215838 1.0000\n Mg Mg9 1.0 0.32862419 0.65724938 0.37784161999999993 1.0000\n Mg Mg10 1.0 0.32862419 0.65724938 0.87215838 1.0000\n Mg Mg11 1.0 0.84275062 0.17137581 0.37784161999999993 1.0000\n Mg Mg12 1.0 0.84275062 0.17137581 0.87215838 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37477283 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8752271699999998 1.0000\n Zn Zn1 1.0 0.16666700000000007 0.33333300000000005 0.125 1.0000\n Cu Cu1 1.0 0.16666700000000007 0.33333300000000005 0.625 1.0000\n Zn Zn2 1.0 0.32862419 0.48476426265 0.87215838 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68a040d1-cca4-4ab4-b7ed-df62051790ff", "mp_id": "mp-1209256", "action_prompt": "Insert a Pt atom in the line between atoms at indices 11 and 2, and the inserted atom must be 0.55 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2GdTaCu2O8\n_chemical_formula_sum \"Sr2 Gd1 Ta1 Cu2 O8\"\n_cell_length_a 3.935051\n_cell_length_b 3.935051\n_cell_length_c 11.73933\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.5 0.20112700000000003 1.0000\n Sr Sr2 1.0 0.5 0.5 0.798873 1.0000\n Gd Gd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.360626 1.0000\n Cu Cu2 1.0 0.0 0.0 0.639374 1.0000\n O O1 1.0 0.0 0.0 0.168935 1.0000\n O O2 1.0 0.0 0.0 0.831065 1.0000\n O O3 1.0 0.0 0.5 0.0 1.0000\n O O4 1.0 0.5 0.0 0.0 1.0000\n O O5 1.0 0.0 0.5 0.373569 1.0000\n O O6 1.0 0.0 0.5 0.626431 1.0000\n O O7 1.0 0.5 0.0 0.373569 1.0000\n O O8 1.0 0.5 0.0 0.626431 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2GdTaCu2O8Pt\n_chemical_formula_sum \"Sr2 Gd1 Ta1 Cu2 O8 Pt1\"\n_cell_length_a 3.935051\n_cell_length_b 3.935051\n_cell_length_c 11.73933\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5 0.5 0.20112700000000003 1.0000\n Sr Sr2 1.0 0.5 0.5 0.798873 1.0000\n Gd Gd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.360626 1.0000\n Cu Cu2 1.0 0.0 0.0 0.639374 1.0000\n O O1 1.0 0.0 0.0 0.168935 1.0000\n O O2 1.0 0.0 0.0 0.831065 1.0000\n O O3 1.0 0.0 0.5 0.0 1.0000\n O O4 1.0 0.5 0.0 0.0 1.0000\n O O5 1.0 0.0 0.5 0.373569 1.0000\n O O6 1.0 0.0 0.5 0.626431 1.0000\n O O7 1.0 0.5 0.0 0.373569 1.0000\n O O8 1.0 0.5 0.0 0.626431 1.0000\n Pt Pt1 1.0 0.111 0.5 0.598363318 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "463c1948-a0cc-48af-9ab6-42ac82068e98", "mp_id": "mp-1023289", "action_prompt": "Insert a Ru atom in the line between atoms at indices 13 and 3, and the inserted atom must be 1.54 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Al2W2\n_chemical_formula_sum \"Mg12 Al2 W2\"\n_cell_length_a 4.961791\n_cell_length_b 5.848886\n_cell_length_c 10.827339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251019 0.42072399999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748981 0.42072399999999993 1.0000\n Mg Mg3 1.0 0.0 0.738872 0.084537 1.0000\n Mg Mg4 1.0 0.0 0.261128 0.084537 1.0000\n Mg Mg5 1.0 0.0 0.0 0.327284 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.321374 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751019 0.920724 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.248981 0.920724 1.0000\n Mg Mg9 1.0 0.0 0.23887199999999997 0.584537 1.0000\n Mg Mg10 1.0 0.0 0.761128 0.584537 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.827284 1.0000\n Mg Mg12 1.0 0.0 0.0 0.821374 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.168604 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.668604 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.172212 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.672212 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Al2W2Ru\n_chemical_formula_sum \"Mg12 Al2 W2 Ru1\"\n_cell_length_a 4.961791\n_cell_length_b 5.848886\n_cell_length_c 10.827339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251019 0.42072399999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748981 0.42072399999999993 1.0000\n Mg Mg3 1.0 0.0 0.738872 0.084537 1.0000\n Mg Mg4 1.0 0.0 0.261128 0.084537 1.0000\n Mg Mg5 1.0 0.0 0.0 0.327284 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.321374 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751019 0.920724 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.248981 0.920724 1.0000\n Mg Mg9 1.0 0.0 0.23887199999999997 0.584537 1.0000\n Mg Mg10 1.0 0.0 0.761128 0.584537 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.827284 1.0000\n Mg Mg12 1.0 0.0 0.0 0.821374 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.168604 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.668604 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.172212 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.672212 1.0000\n Ru Ru1 1.0 0.38899999999999996 0.4469704159999999 0.538941126 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c4e6b53-453f-4a0b-8b09-68a5051cb505", "mp_id": "mp-1029743", "action_prompt": "Insert a I atom in the line between atoms at indices 62 and 44, and the inserted atom must be 4.31 angstrom from atom at 62 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba16Ge16N32\n_chemical_formula_sum \"Ba16 Ge16 N32\"\n_cell_length_a 5.593084\n_cell_length_b 11.223424\n_cell_length_c 16.662798\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.754951 0.019798 0.433937 1.0000\n Ba Ba2 1.0 0.254951 0.48020200000000013 0.566063 1.0000\n Ba Ba3 1.0 0.245049 0.519798 0.066063 1.0000\n Ba Ba4 1.0 0.745049 0.9802020000000002 0.933937 1.0000\n Ba Ba5 1.0 0.245049 0.9802020000000002 0.566063 1.0000\n Ba Ba6 1.0 0.745049 0.519798 0.433937 1.0000\n Ba Ba7 1.0 0.754951 0.48020200000000013 0.933937 1.0000\n Ba Ba8 1.0 0.254951 0.019798 0.066063 1.0000\n Ba Ba9 1.0 0.836941 0.267337 0.31412 1.0000\n Ba Ba10 1.0 0.336941 0.23266300000000004 0.68588 1.0000\n Ba Ba11 1.0 0.163059 0.7673370000000002 0.18588 1.0000\n Ba Ba12 1.0 0.663059 0.7326630000000002 0.81412 1.0000\n Ba Ba13 1.0 0.163059 0.7326630000000002 0.68588 1.0000\n Ba Ba14 1.0 0.663059 0.7673370000000002 0.31412 1.0000\n Ba Ba15 1.0 0.836941 0.23266300000000004 0.81412 1.0000\n Ba Ba16 1.0 0.336941 0.267337 0.18588 1.0000\n Ge Ge1 1.0 0.7550939999999999 0.00924 0.187951 1.0000\n Ge Ge2 1.0 0.255094 0.4907600000000001 0.812049 1.0000\n Ge Ge3 1.0 0.24490599999999998 0.50924 0.312049 1.0000\n Ge Ge4 1.0 0.744906 0.99076 0.6879510000000002 1.0000\n Ge Ge5 1.0 0.24490599999999998 0.99076 0.812049 1.0000\n Ge Ge6 1.0 0.744906 0.50924 0.187951 1.0000\n Ge Ge7 1.0 0.7550939999999999 0.4907600000000001 0.6879510000000002 1.0000\n Ge Ge8 1.0 0.255094 0.00924 0.312049 1.0000\n Ge Ge9 1.0 0.8059759999999999 0.262542 0.062785 1.0000\n Ge Ge10 1.0 0.305976 0.23745800000000003 0.937215 1.0000\n Ge Ge11 1.0 0.194024 0.762542 0.437215 1.0000\n Ge Ge12 1.0 0.694024 0.737458 0.5627850000000003 1.0000\n Ge Ge13 1.0 0.194024 0.737458 0.937215 1.0000\n Ge Ge14 1.0 0.694024 0.762542 0.062785 1.0000\n Ge Ge15 1.0 0.8059759999999999 0.23745800000000003 0.5627850000000003 1.0000\n Ge Ge16 1.0 0.305976 0.262542 0.437215 1.0000\n N N1 1.0 0.564087 0.47469800000000006 0.281286 1.0000\n N N2 1.0 0.064087 0.025302 0.718714 1.0000\n N N3 1.0 0.435913 0.974698 0.218714 1.0000\n N N4 1.0 0.935913 0.525302 0.7812860000000004 1.0000\n N N5 1.0 0.435913 0.525302 0.718714 1.0000\n N N6 1.0 0.935913 0.974698 0.281286 1.0000\n N N7 1.0 0.564087 0.025302 0.7812860000000004 1.0000\n N N8 1.0 0.064087 0.47469800000000006 0.218714 1.0000\n N N9 1.0 0.62037 0.291664 0.475064 1.0000\n N N10 1.0 0.12037 0.208336 0.524936 1.0000\n N N11 1.0 0.37963 0.7916640000000003 0.024936 1.0000\n N N12 1.0 0.8796299999999999 0.708336 0.975064 1.0000\n N N13 1.0 0.37963 0.708336 0.524936 1.0000\n N N14 1.0 0.8796299999999999 0.7916640000000003 0.475064 1.0000\n N N15 1.0 0.62037 0.208336 0.975064 1.0000\n N N16 1.0 0.12037 0.291664 0.024936 1.0000\n N N17 1.0 0.677861 0.41289600000000004 0.096553 1.0000\n N N18 1.0 0.177861 0.087104 0.903447 1.0000\n N N19 1.0 0.322139 0.912896 0.403447 1.0000\n N N20 1.0 0.822139 0.5871040000000001 0.596553 1.0000\n N N21 1.0 0.322139 0.5871040000000001 0.903447 1.0000\n N N22 1.0 0.822139 0.912896 0.096553 1.0000\n N N23 1.0 0.677861 0.087104 0.596553 1.0000\n N N24 1.0 0.177861 0.41289600000000004 0.403447 1.0000\n N N25 1.0 0.825769 0.168359 0.157421 1.0000\n N N26 1.0 0.325769 0.331641 0.842579 1.0000\n N N27 1.0 0.174231 0.6683590000000001 0.3425790000000002 1.0000\n N N28 1.0 0.674231 0.831641 0.657421 1.0000\n N N29 1.0 0.174231 0.831641 0.842579 1.0000\n N N30 1.0 0.674231 0.6683590000000001 0.157421 1.0000\n N N31 1.0 0.825769 0.331641 0.657421 1.0000\n N N32 1.0 0.325769 0.168359 0.3425790000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba16Ge16N32I\n_chemical_formula_sum \"Ba16 Ge16 N32 I1\"\n_cell_length_a 5.593084\n_cell_length_b 11.223424\n_cell_length_c 16.662798\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.754951 0.019798 0.433937 1.0000\n Ba Ba2 1.0 0.254951 0.48020200000000013 0.566063 1.0000\n Ba Ba3 1.0 0.245049 0.519798 0.066063 1.0000\n Ba Ba4 1.0 0.745049 0.9802020000000002 0.933937 1.0000\n Ba Ba5 1.0 0.245049 0.9802020000000002 0.566063 1.0000\n Ba Ba6 1.0 0.745049 0.519798 0.433937 1.0000\n Ba Ba7 1.0 0.754951 0.48020200000000013 0.933937 1.0000\n Ba Ba8 1.0 0.254951 0.019798 0.066063 1.0000\n Ba Ba9 1.0 0.836941 0.267337 0.31412 1.0000\n Ba Ba10 1.0 0.336941 0.23266300000000004 0.68588 1.0000\n Ba Ba11 1.0 0.163059 0.7673370000000002 0.18588 1.0000\n Ba Ba12 1.0 0.663059 0.7326630000000002 0.81412 1.0000\n Ba Ba13 1.0 0.163059 0.7326630000000002 0.68588 1.0000\n Ba Ba14 1.0 0.663059 0.7673370000000002 0.31412 1.0000\n Ba Ba15 1.0 0.836941 0.23266300000000004 0.81412 1.0000\n Ba Ba16 1.0 0.336941 0.267337 0.18588 1.0000\n Ge Ge1 1.0 0.7550939999999999 0.00924 0.187951 1.0000\n Ge Ge2 1.0 0.255094 0.4907600000000001 0.812049 1.0000\n Ge Ge3 1.0 0.24490599999999998 0.50924 0.312049 1.0000\n Ge Ge4 1.0 0.744906 0.99076 0.6879510000000002 1.0000\n Ge Ge5 1.0 0.24490599999999998 0.99076 0.812049 1.0000\n Ge Ge6 1.0 0.744906 0.50924 0.187951 1.0000\n Ge Ge7 1.0 0.7550939999999999 0.4907600000000001 0.6879510000000002 1.0000\n Ge Ge8 1.0 0.255094 0.00924 0.312049 1.0000\n Ge Ge9 1.0 0.8059759999999999 0.262542 0.062785 1.0000\n Ge Ge10 1.0 0.305976 0.23745800000000003 0.937215 1.0000\n Ge Ge11 1.0 0.194024 0.762542 0.437215 1.0000\n Ge Ge12 1.0 0.694024 0.737458 0.5627850000000003 1.0000\n Ge Ge13 1.0 0.194024 0.737458 0.937215 1.0000\n Ge Ge14 1.0 0.694024 0.762542 0.062785 1.0000\n Ge Ge15 1.0 0.8059759999999999 0.23745800000000003 0.5627850000000003 1.0000\n Ge Ge16 1.0 0.305976 0.262542 0.437215 1.0000\n N N1 1.0 0.564087 0.47469800000000006 0.281286 1.0000\n N N2 1.0 0.064087 0.025302 0.718714 1.0000\n N N3 1.0 0.435913 0.974698 0.218714 1.0000\n N N4 1.0 0.935913 0.525302 0.7812860000000004 1.0000\n N N5 1.0 0.435913 0.525302 0.718714 1.0000\n N N6 1.0 0.935913 0.974698 0.281286 1.0000\n N N7 1.0 0.564087 0.025302 0.7812860000000004 1.0000\n N N8 1.0 0.064087 0.47469800000000006 0.218714 1.0000\n N N9 1.0 0.62037 0.291664 0.475064 1.0000\n N N10 1.0 0.12037 0.208336 0.524936 1.0000\n N N11 1.0 0.37963 0.7916640000000003 0.024936 1.0000\n N N12 1.0 0.8796299999999999 0.708336 0.975064 1.0000\n N N13 1.0 0.37963 0.708336 0.524936 1.0000\n N N14 1.0 0.8796299999999999 0.7916640000000003 0.475064 1.0000\n N N15 1.0 0.62037 0.208336 0.975064 1.0000\n N N16 1.0 0.12037 0.291664 0.024936 1.0000\n N N17 1.0 0.677861 0.41289600000000004 0.096553 1.0000\n N N18 1.0 0.177861 0.087104 0.903447 1.0000\n N N19 1.0 0.322139 0.912896 0.403447 1.0000\n N N20 1.0 0.822139 0.5871040000000001 0.596553 1.0000\n N N21 1.0 0.322139 0.5871040000000001 0.903447 1.0000\n N N22 1.0 0.822139 0.912896 0.096553 1.0000\n N N23 1.0 0.677861 0.087104 0.596553 1.0000\n N N24 1.0 0.177861 0.41289600000000004 0.403447 1.0000\n N N25 1.0 0.825769 0.168359 0.157421 1.0000\n N N26 1.0 0.325769 0.331641 0.842579 1.0000\n N N27 1.0 0.174231 0.6683590000000001 0.3425790000000002 1.0000\n N N28 1.0 0.674231 0.831641 0.657421 1.0000\n N N29 1.0 0.174231 0.831641 0.842579 1.0000\n N N30 1.0 0.674231 0.6683590000000001 0.157421 1.0000\n N N31 1.0 0.825769 0.331641 0.657421 1.0000\n N N32 1.0 0.325769 0.168359 0.3425790000000002 1.0000\n I I1 1.0 0.46841166100000003 0.6333736950000001 0.551300515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "630b9765-f90e-469f-a2ff-4d6853a7e53c", "mp_id": "mp-796259", "action_prompt": "Insert a Lu atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.98 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4O8\n_chemical_formula_sum \"Fe4 O8\"\n_cell_length_a 3.036458\n_cell_length_b 4.652907\n_cell_length_c 9.475864\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.25 0.993807 0.139375 1.0000\n Fe Fe2 1.0 0.25 0.506193 0.639375 1.0000\n Fe Fe3 1.0 0.75 0.006193 0.860625 1.0000\n Fe Fe4 1.0 0.75 0.493807 0.360625 1.0000\n O O1 1.0 0.25 0.803329 0.9596860000000002 1.0000\n O O2 1.0 0.25 0.696671 0.459686 1.0000\n O O3 1.0 0.75 0.196671 0.040314 1.0000\n O O4 1.0 0.75 0.303329 0.540314 1.0000\n O O5 1.0 0.25 0.238967 0.785569 1.0000\n O O6 1.0 0.25 0.261033 0.285569 1.0000\n O O7 1.0 0.75 0.761033 0.214431 1.0000\n O O8 1.0 0.75 0.738967 0.714431 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4O8Lu\n_chemical_formula_sum \"Fe4 O8 Lu1\"\n_cell_length_a 3.036458\n_cell_length_b 4.652907\n_cell_length_c 9.475864\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.25 0.993807 0.139375 1.0000\n Fe Fe2 1.0 0.25 0.506193 0.639375 1.0000\n Fe Fe3 1.0 0.75 0.006193 0.860625 1.0000\n Fe Fe4 1.0 0.75 0.493807 0.360625 1.0000\n O O1 1.0 0.25 0.803329 0.9596860000000002 1.0000\n O O2 1.0 0.25 0.696671 0.459686 1.0000\n O O3 1.0 0.75 0.196671 0.040314 1.0000\n O O4 1.0 0.75 0.303329 0.540314 1.0000\n O O5 1.0 0.25 0.238967 0.785569 1.0000\n O O6 1.0 0.25 0.261033 0.285569 1.0000\n O O7 1.0 0.75 0.761033 0.214431 1.0000\n O O8 1.0 0.75 0.738967 0.714431 1.0000\n Lu Lu1 1.0 0.25 0.7633322499999999 0.772186 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43641e97-274d-44e7-9868-cc89c1cb1f6c", "mp_id": "mp-2747986", "action_prompt": "Insert a Sg atom in the line between atoms at indices 11 and 13, and the inserted atom must be 1.24 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2U4O12\n_chemical_formula_sum \"Cs2 U4 O12\"\n_cell_length_a 7.91228418\n_cell_length_b 7.91201927\n_cell_length_c 7.86210432\n_cell_angle_alpha 60.17598872\n_cell_angle_beta 60.17802232\n_cell_angle_gamma 60.41923994999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25049705000000005 0.25047579999999997 0.2497121 1.0000\n Cs Cs2 1.0 0.9994947399999997 0.9996199099999997 0.00027425 1.0000\n U U1 1.0 0.6250065099999997 0.6250016899999998 0.12498848999999997 1.0000\n U U2 1.0 0.6249644799999997 0.12496691 0.62503012 1.0000\n U U3 1.0 0.12496565000000014 0.6249604599999998 0.62502757 1.0000\n U U4 1.0 0.6250142400000003 0.6250042099999998 0.62499087 1.0000\n O O1 1.0 0.5574998199999996 0.9465786399999995 0.93472237 1.0000\n O O2 1.0 0.3034737700000001 0.69243397 0.68880734 1.0000\n O O3 1.0 0.9465803100000002 0.5574922199999998 0.9347924 1.0000\n O O4 1.0 0.9371710899999999 0.93722128 0.56279548 1.0000\n O O5 1.0 0.5568130099999998 0.5568345899999998 0.94332251 1.0000\n O O6 1.0 0.5574773199999998 0.94660162 0.56117519 1.0000\n O O7 1.0 0.94659212 0.5574465199999998 0.56113084 1.0000\n O O8 1.0 0.3034769900000001 0.69240343 0.31531677999999996 1.0000\n O O9 1.0 0.6924256600000002 0.30344715999999977 0.68874851 1.0000\n O O10 1.0 0.6932977499999995 0.6932633199999999 0.30657956 1.0000\n O O11 1.0 0.31284451000000024 0.3127846899999998 0.68719634 1.0000\n O O12 1.0 0.69240499 0.30346357 0.31538929 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2U4O12Sg\n_chemical_formula_sum \"Cs2 U4 O12 Sg1\"\n_cell_length_a 7.91228418\n_cell_length_b 7.91201927\n_cell_length_c 7.86210432\n_cell_angle_alpha 60.17598872\n_cell_angle_beta 60.17802232\n_cell_angle_gamma 60.41923994999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25049705000000005 0.25047579999999997 0.2497121 1.0000\n Cs Cs2 1.0 0.9994947399999997 0.9996199099999997 0.00027425 1.0000\n U U1 1.0 0.6250065099999997 0.6250016899999998 0.12498848999999997 1.0000\n U U2 1.0 0.6249644799999997 0.12496691 0.62503012 1.0000\n U U3 1.0 0.12496565000000014 0.6249604599999998 0.62502757 1.0000\n U U4 1.0 0.6250142400000003 0.6250042099999998 0.62499087 1.0000\n O O1 1.0 0.5574998199999996 0.9465786399999995 0.93472237 1.0000\n O O2 1.0 0.3034737700000001 0.69243397 0.68880734 1.0000\n O O3 1.0 0.9465803100000002 0.5574922199999998 0.9347924 1.0000\n O O4 1.0 0.9371710899999999 0.93722128 0.56279548 1.0000\n O O5 1.0 0.5568130099999998 0.5568345899999998 0.94332251 1.0000\n O O6 1.0 0.5574773199999998 0.94660162 0.56117519 1.0000\n O O7 1.0 0.94659212 0.5574465199999998 0.56113084 1.0000\n O O8 1.0 0.3034769900000001 0.69240343 0.31531677999999996 1.0000\n O O9 1.0 0.6924256600000002 0.30344715999999977 0.68874851 1.0000\n O O10 1.0 0.6932977499999995 0.6932633199999999 0.30657956 1.0000\n O O11 1.0 0.31284451000000024 0.3127846899999998 0.68719634 1.0000\n O O12 1.0 0.69240499 0.30346357 0.31538929 1.0000\n Sg Sg1 1.0 0.49270723584999976 0.88178108155 0.49848129545000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78778c8d-ffd9-4ab2-a3f9-581a9e7bb8c8", "mp_id": "mp-779526", "action_prompt": "Insert a Mn atom in the line between atoms at indices 6 and 29, and the inserted atom must be 0.97 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe10O14F6\n_chemical_formula_sum \"Fe10 O14 F6\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe10O14F6Mn\n_chemical_formula_sum \"Fe10 O14 F6 Mn1\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n Mn Mn1 1.0 0.56930023 0.43011304200000006 0.45320602 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "738dae71-78b9-4ab9-bc3e-6c60989e41a5", "mp_id": "mp-35143", "action_prompt": "Insert a Nh atom in the line between atoms at indices 4 and 9, and the inserted atom must be 3.75 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb2S6\n_chemical_formula_sum \"Ba2 Nb2 S6\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb2S6Nh\n_chemical_formula_sum \"Ba2 Nb2 S6 Nh1\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n Nh Nh1 1.0 0.5369181713599999 0.46308182863999997 0.528 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86c1266b-31b7-49d2-8c14-9c0c1fbfc6f8", "mp_id": "mp-758815", "action_prompt": "Insert a Sm atom in the line between atoms at indices 7 and 68, and the inserted atom must be 1.97 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4P16O48\n_chemical_formula_sum \"Li8 Mn4 P16 O48\"\n_cell_length_a 11.142329\n_cell_length_b 7.490572\n_cell_length_c 13.21386225\n_cell_angle_alpha 74.52130082\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.903029 0.6284919999999997 0.262342 1.0000\n Li Li2 1.0 0.403029 0.37150799999999995 0.237658 1.0000\n Li Li3 1.0 0.056917 0.3367820000000001 0.469427 1.0000\n Li Li4 1.0 0.556917 0.663218 0.030573 1.0000\n Li Li5 1.0 0.44308300000000006 0.336782 0.969427 1.0000\n Li Li6 1.0 0.943083 0.663218 0.530573 1.0000\n Li Li7 1.0 0.596971 0.6284919999999997 0.762342 1.0000\n Li Li8 1.0 0.096971 0.37150800000000006 0.737658 1.0000\n Mn Mn1 1.0 0.740402 0.02966200000000009 0.6677039999999999 1.0000\n Mn Mn2 1.0 0.240402 0.970338 0.832296 1.0000\n Mn Mn3 1.0 0.7595980000000001 0.029662000000000015 0.16770399999999996 1.0000\n Mn Mn4 1.0 0.259598 0.9703379999999999 0.3322959999999999 1.0000\n P P1 1.0 0.27502 0.9630139999999999 0.081609 1.0000\n P P2 1.0 0.616211 0.631244 0.298234 1.0000\n P P3 1.0 0.254703 0.5978829999999999 0.024109 1.0000\n P P4 1.0 0.754703 0.402117 0.475891 1.0000\n P P5 1.0 0.72498 0.03698600000000014 0.9183909999999997 1.0000\n P P6 1.0 0.116211 0.368756 0.20176599999999997 1.0000\n P P7 1.0 0.955353 0.990881 0.8235479999999998 1.0000\n P P8 1.0 0.455353 0.009118999999999943 0.676452 1.0000\n P P9 1.0 0.77502 0.03698600000000002 0.41839099999999996 1.0000\n P P10 1.0 0.22498000000000004 0.9630139999999998 0.581609 1.0000\n P P11 1.0 0.544647 0.990881 0.323548 1.0000\n P P12 1.0 0.044647 0.009119000000000004 0.176452 1.0000\n P P13 1.0 0.883789 0.631244 0.7982339999999999 1.0000\n P P14 1.0 0.245297 0.597883 0.524109 1.0000\n P P15 1.0 0.7452970000000001 0.40211700000000006 0.9758909999999998 1.0000\n P P16 1.0 0.383789 0.368756 0.701766 1.0000\n O O1 1.0 0.24189000000000002 0.750579 0.088299 1.0000\n O O2 1.0 0.646923 0.5355189999999999 0.421422 1.0000\n O O3 1.0 0.547726 0.509145 0.246231 1.0000\n O O4 1.0 0.8767720000000001 0.49689799999999995 0.44813 1.0000\n O O5 1.0 0.725483 0.32537199999999994 0.589418 1.0000\n O O6 1.0 0.376772 0.503102 0.05186999999999999 1.0000\n O O7 1.0 0.268449 0.280863 0.753065 1.0000\n O O8 1.0 0.477445 0.21719400000000003 0.684048 1.0000\n O O9 1.0 0.047726 0.490855 0.253769 1.0000\n O O10 1.0 0.659767 0.03596499999999995 0.820266 1.0000\n O O11 1.0 0.330869 0.05675700000000004 0.976228 1.0000\n O O12 1.0 0.146923 0.464481 0.07857799999999998 1.0000\n O O13 1.0 0.74189 0.24942099999999998 0.411701 1.0000\n O O14 1.0 0.068422 0.06123300000000005 0.8617729999999999 1.0000\n O O15 1.0 0.857995 0.952096 0.917807 1.0000\n O O16 1.0 0.904416 0.1057510000000001 0.7220799999999998 1.0000\n O O17 1.0 0.404416 0.894249 0.77792 1.0000\n O O18 1.0 0.774517 0.325372 0.089418 1.0000\n O O19 1.0 0.357995 0.04790399999999998 0.582193 1.0000\n O O20 1.0 0.568422 0.9387670000000001 0.638227 1.0000\n O O21 1.0 0.231551 0.280863 0.253065 1.0000\n O O22 1.0 0.022555 0.217194 0.184048 1.0000\n O O23 1.0 0.830869 0.943243 0.523772 1.0000\n O O24 1.0 0.159767 0.9640349999999999 0.679734 1.0000\n O O25 1.0 0.840233 0.03596500000000001 0.320266 1.0000\n O O26 1.0 0.169131 0.05675700000000004 0.47622799999999993 1.0000\n O O27 1.0 0.9774450000000001 0.782806 0.815952 1.0000\n O O28 1.0 0.768449 0.719137 0.7469349999999999 1.0000\n O O29 1.0 0.431578 0.06123299999999999 0.361773 1.0000\n O O30 1.0 0.642005 0.952096 0.417807 1.0000\n O O31 1.0 0.225483 0.6746279999999993 0.910582 1.0000\n O O32 1.0 0.595584 0.105751 0.22207999999999997 1.0000\n O O33 1.0 0.09558400000000002 0.894249 0.27792 1.0000\n O O34 1.0 0.142005 0.047904 0.082193 1.0000\n O O35 1.0 0.931578 0.938767 0.138227 1.0000\n O O36 1.0 0.25811 0.750579 0.588299 1.0000\n O O37 1.0 0.853077 0.5355190000000001 0.921422 1.0000\n O O38 1.0 0.669131 0.943243 0.023772 1.0000\n O O39 1.0 0.340233 0.964035 0.179734 1.0000\n O O40 1.0 0.952274 0.509145 0.746231 1.0000\n O O41 1.0 0.522555 0.7828059999999996 0.315952 1.0000\n O O42 1.0 0.731551 0.719137 0.246935 1.0000\n O O43 1.0 0.623228 0.4968980000000001 0.9481299999999998 1.0000\n O O44 1.0 0.274517 0.674628 0.410582 1.0000\n O O45 1.0 0.123228 0.5031019999999997 0.55187 1.0000\n O O46 1.0 0.45227400000000006 0.490855 0.7537689999999999 1.0000\n O O47 1.0 0.353077 0.464481 0.578578 1.0000\n O O48 1.0 0.7581100000000001 0.24942100000000003 0.911701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4P16O48Sm\n_chemical_formula_sum \"Li8 Mn4 P16 O48 Sm1\"\n_cell_length_a 11.142329\n_cell_length_b 7.490572\n_cell_length_c 13.21386225\n_cell_angle_alpha 74.52130082\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.903029 0.6284919999999997 0.262342 1.0000\n Li Li2 1.0 0.403029 0.37150799999999995 0.237658 1.0000\n Li Li3 1.0 0.056917 0.3367820000000001 0.469427 1.0000\n Li Li4 1.0 0.556917 0.663218 0.030573 1.0000\n Li Li5 1.0 0.44308300000000006 0.336782 0.969427 1.0000\n Li Li6 1.0 0.943083 0.663218 0.530573 1.0000\n Li Li7 1.0 0.596971 0.6284919999999997 0.762342 1.0000\n Li Li8 1.0 0.096971 0.37150800000000006 0.737658 1.0000\n Mn Mn1 1.0 0.740402 0.02966200000000009 0.6677039999999999 1.0000\n Mn Mn2 1.0 0.240402 0.970338 0.832296 1.0000\n Mn Mn3 1.0 0.7595980000000001 0.029662000000000015 0.16770399999999996 1.0000\n Mn Mn4 1.0 0.259598 0.9703379999999999 0.3322959999999999 1.0000\n P P1 1.0 0.27502 0.9630139999999999 0.081609 1.0000\n P P2 1.0 0.616211 0.631244 0.298234 1.0000\n P P3 1.0 0.254703 0.5978829999999999 0.024109 1.0000\n P P4 1.0 0.754703 0.402117 0.475891 1.0000\n P P5 1.0 0.72498 0.03698600000000014 0.9183909999999997 1.0000\n P P6 1.0 0.116211 0.368756 0.20176599999999997 1.0000\n P P7 1.0 0.955353 0.990881 0.8235479999999998 1.0000\n P P8 1.0 0.455353 0.009118999999999943 0.676452 1.0000\n P P9 1.0 0.77502 0.03698600000000002 0.41839099999999996 1.0000\n P P10 1.0 0.22498000000000004 0.9630139999999998 0.581609 1.0000\n P P11 1.0 0.544647 0.990881 0.323548 1.0000\n P P12 1.0 0.044647 0.009119000000000004 0.176452 1.0000\n P P13 1.0 0.883789 0.631244 0.7982339999999999 1.0000\n P P14 1.0 0.245297 0.597883 0.524109 1.0000\n P P15 1.0 0.7452970000000001 0.40211700000000006 0.9758909999999998 1.0000\n P P16 1.0 0.383789 0.368756 0.701766 1.0000\n O O1 1.0 0.24189000000000002 0.750579 0.088299 1.0000\n O O2 1.0 0.646923 0.5355189999999999 0.421422 1.0000\n O O3 1.0 0.547726 0.509145 0.246231 1.0000\n O O4 1.0 0.8767720000000001 0.49689799999999995 0.44813 1.0000\n O O5 1.0 0.725483 0.32537199999999994 0.589418 1.0000\n O O6 1.0 0.376772 0.503102 0.05186999999999999 1.0000\n O O7 1.0 0.268449 0.280863 0.753065 1.0000\n O O8 1.0 0.477445 0.21719400000000003 0.684048 1.0000\n O O9 1.0 0.047726 0.490855 0.253769 1.0000\n O O10 1.0 0.659767 0.03596499999999995 0.820266 1.0000\n O O11 1.0 0.330869 0.05675700000000004 0.976228 1.0000\n O O12 1.0 0.146923 0.464481 0.07857799999999998 1.0000\n O O13 1.0 0.74189 0.24942099999999998 0.411701 1.0000\n O O14 1.0 0.068422 0.06123300000000005 0.8617729999999999 1.0000\n O O15 1.0 0.857995 0.952096 0.917807 1.0000\n O O16 1.0 0.904416 0.1057510000000001 0.7220799999999998 1.0000\n O O17 1.0 0.404416 0.894249 0.77792 1.0000\n O O18 1.0 0.774517 0.325372 0.089418 1.0000\n O O19 1.0 0.357995 0.04790399999999998 0.582193 1.0000\n O O20 1.0 0.568422 0.9387670000000001 0.638227 1.0000\n O O21 1.0 0.231551 0.280863 0.253065 1.0000\n O O22 1.0 0.022555 0.217194 0.184048 1.0000\n O O23 1.0 0.830869 0.943243 0.523772 1.0000\n O O24 1.0 0.159767 0.9640349999999999 0.679734 1.0000\n O O25 1.0 0.840233 0.03596500000000001 0.320266 1.0000\n O O26 1.0 0.169131 0.05675700000000004 0.47622799999999993 1.0000\n O O27 1.0 0.9774450000000001 0.782806 0.815952 1.0000\n O O28 1.0 0.768449 0.719137 0.7469349999999999 1.0000\n O O29 1.0 0.431578 0.06123299999999999 0.361773 1.0000\n O O30 1.0 0.642005 0.952096 0.417807 1.0000\n O O31 1.0 0.225483 0.6746279999999993 0.910582 1.0000\n O O32 1.0 0.595584 0.105751 0.22207999999999997 1.0000\n O O33 1.0 0.09558400000000002 0.894249 0.27792 1.0000\n O O34 1.0 0.142005 0.047904 0.082193 1.0000\n O O35 1.0 0.931578 0.938767 0.138227 1.0000\n O O36 1.0 0.25811 0.750579 0.588299 1.0000\n O O37 1.0 0.853077 0.5355190000000001 0.921422 1.0000\n O O38 1.0 0.669131 0.943243 0.023772 1.0000\n O O39 1.0 0.340233 0.964035 0.179734 1.0000\n O O40 1.0 0.952274 0.509145 0.746231 1.0000\n O O41 1.0 0.522555 0.7828059999999996 0.315952 1.0000\n O O42 1.0 0.731551 0.719137 0.246935 1.0000\n O O43 1.0 0.623228 0.4968980000000001 0.9481299999999998 1.0000\n O O44 1.0 0.274517 0.674628 0.410582 1.0000\n O O45 1.0 0.123228 0.5031019999999997 0.55187 1.0000\n O O46 1.0 0.45227400000000006 0.490855 0.7537689999999999 1.0000\n O O47 1.0 0.353077 0.464481 0.578578 1.0000\n O O48 1.0 0.7581100000000001 0.24942100000000003 0.911701 1.0000\n Sm Sm1 1.0 0.21102751200000003 0.48173586399999985 0.624640792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1734cd7e-a40e-4b26-8daf-490db0337e12", "mp_id": "mp-1178619", "action_prompt": "Insert a P atom in the line between atoms at indices 15 and 11, and the inserted atom must be 3.07 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Cl8O32\n_chemical_formula_sum \"Zr2 Cl8 O32\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Cl8O32P\n_chemical_formula_sum \"Zr2 Cl8 O32 P1\"\n_cell_length_a 8.27100313\n_cell_length_b 8.27100313\n_cell_length_c 13.87605052\n_cell_angle_alpha 75.16549651\n_cell_angle_beta 75.16549651\n_cell_angle_gamma 63.03230164000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.650088 0.636331 0.8995070000000002 1.0000\n Zr Zr2 1.0 0.636331 0.650088 0.399507 1.0000\n Cl Cl1 1.0 0.9964900000000003 0.25530699999999984 0.139582 1.0000\n Cl Cl2 1.0 0.2099210000000001 0.606539 0.963247 1.0000\n Cl Cl3 1.0 0.022123000000000025 0.599161 0.316327 1.0000\n Cl Cl4 1.0 0.5991609999999999 0.02212299999999998 0.8163270000000001 1.0000\n Cl Cl5 1.0 0.606539 0.20992099999999997 0.463247 1.0000\n Cl Cl6 1.0 0.4459770000000002 0.938435 0.24140100000000003 1.0000\n Cl Cl7 1.0 0.2553069999999999 0.9964900000000001 0.639582 1.0000\n Cl Cl8 1.0 0.9384350000000002 0.445977 0.741401 1.0000\n O O1 1.0 0.8993250000000002 0.581026 0.261366 1.0000\n O O2 1.0 0.9656690000000001 0.5396219999999999 0.639312 1.0000\n O O3 1.0 0.17531699999999997 0.4283060000000001 0.337453 1.0000\n O O4 1.0 0.7151759999999999 0.23819099999999999 0.966406 1.0000\n O O5 1.0 0.947675 0.54879 0.817871 1.0000\n O O6 1.0 0.6609280000000006 0.39263200000000004 0.414394 1.0000\n O O7 1.0 0.2381910000000001 0.715176 0.466406 1.0000\n O O8 1.0 0.16587500000000005 0.010197000000000006 0.743407 1.0000\n O O9 1.0 0.7479939999999999 0.07129999999999996 0.7672600000000002 1.0000\n O O10 1.0 0.428306 0.175317 0.837453 1.0000\n O O11 1.0 0.7820770000000001 0.06013700000000001 0.482257 1.0000\n O O12 1.0 0.14566800000000002 0.760736 0.545793 1.0000\n O O13 1.0 0.139968 0.11940800000000001 0.565087 1.0000\n O O14 1.0 0.581026 0.899325 0.761366 1.0000\n O O15 1.0 0.010197000000000001 0.165875 0.243407 1.0000\n O O16 1.0 0.07130000000000003 0.747994 0.26726 1.0000\n O O17 1.0 0.730217 0.480013 0.773749 1.0000\n O O18 1.0 0.25875800000000015 0.47720300000000004 0.056093000000000004 1.0000\n O O19 1.0 0.6478500000000001 0.891912 0.917647 1.0000\n O O20 1.0 0.392632 0.660928 0.914394 1.0000\n O O21 1.0 0.119408 0.139968 0.065087 1.0000\n O O22 1.0 0.5044039999999999 0.723971 0.525929 1.0000\n O O23 1.0 0.480013 0.730217 0.273749 1.0000\n O O24 1.0 0.5487900000000007 0.947675 0.317871 1.0000\n O O25 1.0 0.760736 0.145668 0.04579300000000001 1.0000\n O O26 1.0 0.8919120000000001 0.64785 0.41764700000000005 1.0000\n O O27 1.0 0.5396219999999999 0.965669 0.139312 1.0000\n O O28 1.0 0.47720299999999993 0.258758 0.556093 1.0000\n O O29 1.0 0.7239710000000004 0.504404 0.025929 1.0000\n O O30 1.0 0.2853230000000001 0.7565620000000001 0.633013 1.0000\n O O31 1.0 0.756562 0.285323 0.133013 1.0000\n O O32 1.0 0.060137000000000045 0.782077 0.982257 1.0000\n P P1 1.0 0.8431631180000003 0.48053202000000006 0.5488949639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01b3b76a-2e30-461a-8f41-1f0a5c315562", "mp_id": "mp-780315", "action_prompt": "Insert a Ac atom in the line between atoms at indices 11 and 10, and the inserted atom must be 1.45 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr2Fe3O10\n_chemical_formula_sum \"Li4 Cr2 Fe3 O10\"\n_cell_length_a 5.114969\n_cell_length_b 5.13503036\n_cell_length_c 7.829969649999999\n_cell_angle_alpha 72.33638857\n_cell_angle_beta 72.04430987\n_cell_angle_gamma 80.09595811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499662 0.777707 0.42490400000000017 1.0000\n Li Li2 1.0 0.984631 0.49101900000000004 0.508661 1.0000\n Li Li3 1.0 0.49769000000000013 0.21767200000000003 0.593518 1.0000\n Li Li4 1.0 0.485609 0.38887800000000006 0.2232300000000001 1.0000\n Cr Cr1 1.0 0.006283999999999881 0.8895030000000004 0.686161 1.0000\n Cr Cr2 1.0 0.9990900000000001 0.10277699999999997 0.305138 1.0000\n Fe Fe1 1.0 0.499148 0.9983959999999998 0.9920260000000001 1.0000\n Fe Fe2 1.0 0.999801 0.6897650000000001 0.11008200000000001 1.0000\n Fe Fe3 1.0 0.9940370000000001 0.313801 0.891654 1.0000\n O O1 1.0 0.23087500000000002 0.9649710000000001 0.855056 1.0000\n O O2 1.0 0.7860389999999999 0.878046 0.5414470000000001 1.0000\n O O3 1.0 0.7747949999999999 0.667271 0.941564 1.0000\n O O4 1.0 0.254092 0.7726520000000001 0.22932000000000002 1.0000\n O O5 1.0 0.21790300000000012 0.5619209999999999 0.663314 1.0000\n O O6 1.0 0.770089 0.454546 0.336744 1.0000\n O O7 1.0 0.766386 0.207562 0.762085 1.0000\n O O8 1.0 0.22977500000000003 0.33048999999999995 0.06230500000000002 1.0000\n O O9 1.0 0.231398 0.12676700000000005 0.461201 1.0000\n O O10 1.0 0.7599150000000001 0.05351099999999997 0.14000200000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2Fe3O10Ac\n_chemical_formula_sum \"Li4 Cr2 Fe3 O10 Ac1\"\n_cell_length_a 5.114969\n_cell_length_b 5.13503036\n_cell_length_c 7.829969649999999\n_cell_angle_alpha 72.33638857\n_cell_angle_beta 72.04430987\n_cell_angle_gamma 80.09595811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499662 0.777707 0.42490400000000017 1.0000\n Li Li2 1.0 0.984631 0.49101900000000004 0.508661 1.0000\n Li Li3 1.0 0.49769000000000013 0.21767200000000003 0.593518 1.0000\n Li Li4 1.0 0.485609 0.38887800000000006 0.2232300000000001 1.0000\n Cr Cr1 1.0 0.006283999999999881 0.8895030000000004 0.686161 1.0000\n Cr Cr2 1.0 0.9990900000000001 0.10277699999999997 0.305138 1.0000\n Fe Fe1 1.0 0.499148 0.9983959999999998 0.9920260000000001 1.0000\n Fe Fe2 1.0 0.999801 0.6897650000000001 0.11008200000000001 1.0000\n Fe Fe3 1.0 0.9940370000000001 0.313801 0.891654 1.0000\n O O1 1.0 0.23087500000000002 0.9649710000000001 0.855056 1.0000\n O O2 1.0 0.7860389999999999 0.878046 0.5414470000000001 1.0000\n O O3 1.0 0.7747949999999999 0.667271 0.941564 1.0000\n O O4 1.0 0.254092 0.7726520000000001 0.22932000000000002 1.0000\n O O5 1.0 0.21790300000000012 0.5619209999999999 0.663314 1.0000\n O O6 1.0 0.770089 0.454546 0.336744 1.0000\n O O7 1.0 0.766386 0.207562 0.762085 1.0000\n O O8 1.0 0.22977500000000003 0.33048999999999995 0.06230500000000002 1.0000\n O O9 1.0 0.231398 0.12676700000000005 0.461201 1.0000\n O O10 1.0 0.7599150000000001 0.05351099999999997 0.14000200000000007 1.0000\n Ac Ac1 1.0 0.7802820720000001 0.7701292 0.746306904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "949bd4cf-df6e-487f-9e48-3e354dbb55d4", "mp_id": "mp-780431", "action_prompt": "Insert a Mt atom in the line between atoms at indices 62 and 52, and the inserted atom must be 4.80 angstrom from atom at 62 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8P8H16O40\n_chemical_formula_sum \"Li8 Fe8 P8 H16 O40\"\n_cell_length_a 5.156879\n_cell_length_b 10.022673\n_cell_length_c 16.99323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.474409 0.148535 0.694634 1.0000\n Li Li2 1.0 0.525591 0.148535 0.194634 1.0000\n Li Li3 1.0 0.10621600000000002 0.4205429999999999 0.9453880000000001 1.0000\n Li Li4 1.0 0.893784 0.4205429999999999 0.445388 1.0000\n Li Li5 1.0 0.525591 0.6485349999999999 0.305366 1.0000\n Li Li6 1.0 0.474409 0.6485349999999999 0.805366 1.0000\n Li Li7 1.0 0.10621600000000002 0.9205429999999998 0.554612 1.0000\n Li Li8 1.0 0.893784 0.9205429999999998 0.054612 1.0000\n Fe Fe1 1.0 0.47463299999999997 0.18207099999999998 0.502533 1.0000\n Fe Fe2 1.0 0.525367 0.18207099999999998 0.002533 1.0000\n Fe Fe3 1.0 0.9037610000000001 0.3960199999999999 0.251635 1.0000\n Fe Fe4 1.0 0.096239 0.3960199999999999 0.7516349999999999 1.0000\n Fe Fe5 1.0 0.47463299999999997 0.682071 0.997467 1.0000\n Fe Fe6 1.0 0.525367 0.682071 0.49746700000000005 1.0000\n Fe Fe7 1.0 0.096239 0.8960199999999998 0.748365 1.0000\n Fe Fe8 1.0 0.9037610000000001 0.8960199999999998 0.248365 1.0000\n P P1 1.0 0.007831 0.22917299999999996 0.094145 1.0000\n P P2 1.0 0.9921689999999999 0.22917299999999996 0.594145 1.0000\n P P3 1.0 0.4073069999999999 0.340929 0.343248 1.0000\n P P4 1.0 0.592693 0.340929 0.843248 1.0000\n P P5 1.0 0.007831 0.729173 0.405855 1.0000\n P P6 1.0 0.9921689999999999 0.729173 0.905855 1.0000\n P P7 1.0 0.592693 0.840929 0.656752 1.0000\n P P8 1.0 0.4073069999999999 0.840929 0.156752 1.0000\n H H1 1.0 0.067529 0.9937029999999999 0.378906 1.0000\n H H2 1.0 0.932471 0.9937029999999999 0.878906 1.0000\n H H3 1.0 0.610398 0.066 0.376579 1.0000\n H H4 1.0 0.38960199999999995 0.066 0.876579 1.0000\n H H5 1.0 0.181091 0.102042 0.315723 1.0000\n H H6 1.0 0.8189090000000001 0.102042 0.815723 1.0000\n H H7 1.0 0.708541 0.460146 0.059090000000000004 1.0000\n H H8 1.0 0.291459 0.460146 0.55909 1.0000\n H H9 1.0 0.067529 0.49370299999999995 0.121094 1.0000\n H H10 1.0 0.932471 0.49370299999999995 0.621094 1.0000\n H H11 1.0 0.38960199999999995 0.566 0.623421 1.0000\n H H12 1.0 0.610398 0.566 0.12342099999999999 1.0000\n H H13 1.0 0.8189090000000001 0.602042 0.684277 1.0000\n H H14 1.0 0.181091 0.602042 0.184277 1.0000\n H H15 1.0 0.708541 0.960146 0.44091 1.0000\n H H16 1.0 0.291459 0.960146 0.94091 1.0000\n O O1 1.0 0.566641 0.025375999999999996 0.427594 1.0000\n O O2 1.0 0.433359 0.025375999999999996 0.927594 1.0000\n O O3 1.0 0.034669 0.037736 0.327551 1.0000\n O O4 1.0 0.9653310000000002 0.037736 0.827551 1.0000\n O O5 1.0 0.864272 0.116868 0.047159 1.0000\n O O6 1.0 0.135728 0.116868 0.547159 1.0000\n O O7 1.0 0.300841 0.19645399999999993 0.10135 1.0000\n O O8 1.0 0.699159 0.19645399999999993 0.60135 1.0000\n O O9 1.0 0.575622 0.204219 0.80106 1.0000\n O O10 1.0 0.424378 0.204219 0.30106 1.0000\n O O11 1.0 0.882114 0.236427 0.177551 1.0000\n O O12 1.0 0.117886 0.236427 0.6775509999999999 1.0000\n O O13 1.0 0.463858 0.33306099999999994 0.926449 1.0000\n O O14 1.0 0.536142 0.33306099999999994 0.426449 1.0000\n O O15 1.0 0.970321 0.36337 0.049492 1.0000\n O O16 1.0 0.029679 0.36337 0.549492 1.0000\n O O17 1.0 0.117785 0.382106 0.351371 1.0000\n O O18 1.0 0.8822149999999999 0.382106 0.851371 1.0000\n O O19 1.0 0.555187 0.449631 0.294854 1.0000\n O O20 1.0 0.44481300000000007 0.449631 0.794854 1.0000\n O O21 1.0 0.433359 0.525376 0.572406 1.0000\n O O22 1.0 0.566641 0.525376 0.072406 1.0000\n O O23 1.0 0.9653310000000002 0.5377359999999999 0.672449 1.0000\n O O24 1.0 0.034669 0.5377359999999999 0.172449 1.0000\n O O25 1.0 0.135728 0.6168679999999999 0.952841 1.0000\n O O26 1.0 0.864272 0.6168679999999999 0.452841 1.0000\n O O27 1.0 0.699159 0.696454 0.8986499999999997 1.0000\n O O28 1.0 0.300841 0.696454 0.39865 1.0000\n O O29 1.0 0.424378 0.7042189999999999 0.19894 1.0000\n O O30 1.0 0.575622 0.7042189999999999 0.69894 1.0000\n O O31 1.0 0.117886 0.736427 0.822449 1.0000\n O O32 1.0 0.882114 0.736427 0.322449 1.0000\n O O33 1.0 0.463858 0.8330609999999999 0.573551 1.0000\n O O34 1.0 0.536142 0.8330609999999999 0.073551 1.0000\n O O35 1.0 0.970321 0.86337 0.45050799999999996 1.0000\n O O36 1.0 0.029679 0.86337 0.9505079999999999 1.0000\n O O37 1.0 0.8822149999999999 0.882106 0.648629 1.0000\n O O38 1.0 0.117785 0.882106 0.148629 1.0000\n O O39 1.0 0.44481300000000007 0.949631 0.705146 1.0000\n O O40 1.0 0.555187 0.949631 0.205146 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8P8H16O40Mt\n_chemical_formula_sum \"Li8 Fe8 P8 H16 O40 Mt1\"\n_cell_length_a 5.156879\n_cell_length_b 10.022673\n_cell_length_c 16.99323\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.474409 0.148535 0.694634 1.0000\n Li Li2 1.0 0.525591 0.148535 0.194634 1.0000\n Li Li3 1.0 0.10621600000000002 0.4205429999999999 0.9453880000000001 1.0000\n Li Li4 1.0 0.893784 0.4205429999999999 0.445388 1.0000\n Li Li5 1.0 0.525591 0.6485349999999999 0.305366 1.0000\n Li Li6 1.0 0.474409 0.6485349999999999 0.805366 1.0000\n Li Li7 1.0 0.10621600000000002 0.9205429999999998 0.554612 1.0000\n Li Li8 1.0 0.893784 0.9205429999999998 0.054612 1.0000\n Fe Fe1 1.0 0.47463299999999997 0.18207099999999998 0.502533 1.0000\n Fe Fe2 1.0 0.525367 0.18207099999999998 0.002533 1.0000\n Fe Fe3 1.0 0.9037610000000001 0.3960199999999999 0.251635 1.0000\n Fe Fe4 1.0 0.096239 0.3960199999999999 0.7516349999999999 1.0000\n Fe Fe5 1.0 0.47463299999999997 0.682071 0.997467 1.0000\n Fe Fe6 1.0 0.525367 0.682071 0.49746700000000005 1.0000\n Fe Fe7 1.0 0.096239 0.8960199999999998 0.748365 1.0000\n Fe Fe8 1.0 0.9037610000000001 0.8960199999999998 0.248365 1.0000\n P P1 1.0 0.007831 0.22917299999999996 0.094145 1.0000\n P P2 1.0 0.9921689999999999 0.22917299999999996 0.594145 1.0000\n P P3 1.0 0.4073069999999999 0.340929 0.343248 1.0000\n P P4 1.0 0.592693 0.340929 0.843248 1.0000\n P P5 1.0 0.007831 0.729173 0.405855 1.0000\n P P6 1.0 0.9921689999999999 0.729173 0.905855 1.0000\n P P7 1.0 0.592693 0.840929 0.656752 1.0000\n P P8 1.0 0.4073069999999999 0.840929 0.156752 1.0000\n H H1 1.0 0.067529 0.9937029999999999 0.378906 1.0000\n H H2 1.0 0.932471 0.9937029999999999 0.878906 1.0000\n H H3 1.0 0.610398 0.066 0.376579 1.0000\n H H4 1.0 0.38960199999999995 0.066 0.876579 1.0000\n H H5 1.0 0.181091 0.102042 0.315723 1.0000\n H H6 1.0 0.8189090000000001 0.102042 0.815723 1.0000\n H H7 1.0 0.708541 0.460146 0.059090000000000004 1.0000\n H H8 1.0 0.291459 0.460146 0.55909 1.0000\n H H9 1.0 0.067529 0.49370299999999995 0.121094 1.0000\n H H10 1.0 0.932471 0.49370299999999995 0.621094 1.0000\n H H11 1.0 0.38960199999999995 0.566 0.623421 1.0000\n H H12 1.0 0.610398 0.566 0.12342099999999999 1.0000\n H H13 1.0 0.8189090000000001 0.602042 0.684277 1.0000\n H H14 1.0 0.181091 0.602042 0.184277 1.0000\n H H15 1.0 0.708541 0.960146 0.44091 1.0000\n H H16 1.0 0.291459 0.960146 0.94091 1.0000\n O O1 1.0 0.566641 0.025375999999999996 0.427594 1.0000\n O O2 1.0 0.433359 0.025375999999999996 0.927594 1.0000\n O O3 1.0 0.034669 0.037736 0.327551 1.0000\n O O4 1.0 0.9653310000000002 0.037736 0.827551 1.0000\n O O5 1.0 0.864272 0.116868 0.047159 1.0000\n O O6 1.0 0.135728 0.116868 0.547159 1.0000\n O O7 1.0 0.300841 0.19645399999999993 0.10135 1.0000\n O O8 1.0 0.699159 0.19645399999999993 0.60135 1.0000\n O O9 1.0 0.575622 0.204219 0.80106 1.0000\n O O10 1.0 0.424378 0.204219 0.30106 1.0000\n O O11 1.0 0.882114 0.236427 0.177551 1.0000\n O O12 1.0 0.117886 0.236427 0.6775509999999999 1.0000\n O O13 1.0 0.463858 0.33306099999999994 0.926449 1.0000\n O O14 1.0 0.536142 0.33306099999999994 0.426449 1.0000\n O O15 1.0 0.970321 0.36337 0.049492 1.0000\n O O16 1.0 0.029679 0.36337 0.549492 1.0000\n O O17 1.0 0.117785 0.382106 0.351371 1.0000\n O O18 1.0 0.8822149999999999 0.382106 0.851371 1.0000\n O O19 1.0 0.555187 0.449631 0.294854 1.0000\n O O20 1.0 0.44481300000000007 0.449631 0.794854 1.0000\n O O21 1.0 0.433359 0.525376 0.572406 1.0000\n O O22 1.0 0.566641 0.525376 0.072406 1.0000\n O O23 1.0 0.9653310000000002 0.5377359999999999 0.672449 1.0000\n O O24 1.0 0.034669 0.5377359999999999 0.172449 1.0000\n O O25 1.0 0.135728 0.6168679999999999 0.952841 1.0000\n O O26 1.0 0.864272 0.6168679999999999 0.452841 1.0000\n O O27 1.0 0.699159 0.696454 0.8986499999999997 1.0000\n O O28 1.0 0.300841 0.696454 0.39865 1.0000\n O O29 1.0 0.424378 0.7042189999999999 0.19894 1.0000\n O O30 1.0 0.575622 0.7042189999999999 0.69894 1.0000\n O O31 1.0 0.117886 0.736427 0.822449 1.0000\n O O32 1.0 0.882114 0.736427 0.322449 1.0000\n O O33 1.0 0.463858 0.8330609999999999 0.573551 1.0000\n O O34 1.0 0.536142 0.8330609999999999 0.073551 1.0000\n O O35 1.0 0.970321 0.86337 0.45050799999999996 1.0000\n O O36 1.0 0.029679 0.86337 0.9505079999999999 1.0000\n O O37 1.0 0.8822149999999999 0.882106 0.648629 1.0000\n O O38 1.0 0.117785 0.882106 0.148629 1.0000\n O O39 1.0 0.44481300000000007 0.949631 0.705146 1.0000\n O O40 1.0 0.555187 0.949631 0.205146 1.0000\n Mt Mt1 1.0 0.522028868 0.35680329999999993 0.8969849999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9ac65d1-f916-4caf-96bd-0d20b3ef2086", "mp_id": "mp-850188", "action_prompt": "Insert a Cr atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.57 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2O2F8\n_chemical_formula_sum \"Li2 V2 O2 F8\"\n_cell_length_a 5.41882944\n_cell_length_b 5.41882944\n_cell_length_c 10.245645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.95590219\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.883511 0.11648900000000004 0.5610890000000001 1.0000\n Li Li2 1.0 0.11648900000000004 0.883511 0.06108900000000001 1.0000\n V V1 1.0 0.8097750000000001 0.19022500000000006 0.251809 1.0000\n V V2 1.0 0.19022499999999998 0.809775 0.751809 1.0000\n O O1 1.0 0.699148 0.300852 0.738821 1.0000\n O O2 1.0 0.3008520000000004 0.6991480000000003 0.23882100000000003 1.0000\n F F1 1.0 0.6774450000000001 0.322555 0.116363 1.0000\n F F2 1.0 0.6924130000000001 0.3075870000000001 0.382767 1.0000\n F F3 1.0 0.9444950000000001 0.055505 0.131607 1.0000\n F F4 1.0 0.9357220000000002 0.064278 0.378778 1.0000\n F F5 1.0 0.06427799999999996 0.935722 0.8787780000000002 1.0000\n F F6 1.0 0.05550500000000005 0.944495 0.631607 1.0000\n F F7 1.0 0.3075870000000003 0.6924130000000002 0.882767 1.0000\n F F8 1.0 0.322555 0.677445 0.6163630000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2O2F8Cr\n_chemical_formula_sum \"Li2 V2 O2 F8 Cr1\"\n_cell_length_a 5.41882944\n_cell_length_b 5.41882944\n_cell_length_c 10.245645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.95590219\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.883511 0.11648900000000004 0.5610890000000001 1.0000\n Li Li2 1.0 0.11648900000000004 0.883511 0.06108900000000001 1.0000\n V V1 1.0 0.8097750000000001 0.19022500000000006 0.251809 1.0000\n V V2 1.0 0.19022499999999998 0.809775 0.751809 1.0000\n O O1 1.0 0.699148 0.300852 0.738821 1.0000\n O O2 1.0 0.3008520000000004 0.6991480000000003 0.23882100000000003 1.0000\n F F1 1.0 0.6774450000000001 0.322555 0.116363 1.0000\n F F2 1.0 0.6924130000000001 0.3075870000000001 0.382767 1.0000\n F F3 1.0 0.9444950000000001 0.055505 0.131607 1.0000\n F F4 1.0 0.9357220000000002 0.064278 0.378778 1.0000\n F F5 1.0 0.06427799999999996 0.935722 0.8787780000000002 1.0000\n F F6 1.0 0.05550500000000005 0.944495 0.631607 1.0000\n F F7 1.0 0.3075870000000003 0.6924130000000002 0.882767 1.0000\n F F8 1.0 0.322555 0.677445 0.6163630000000001 1.0000\n Cr Cr1 1.0 0.45070180200000004 0.549298198 0.697436396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08af9f55-bfb5-4ac3-b3f1-8e2bee6b7962", "mp_id": "mp-699403", "action_prompt": "Insert a H atom in the line between atoms at indices 8 and 36, and the inserted atom must be 2.87 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2La6Ti2Cr6O24\n_chemical_formula_sum \"Ba2 La6 Ti2 Cr6 O24\"\n_cell_length_a 11.177216\n_cell_length_b 5.600776\n_cell_length_c 7.92704114\n_cell_angle_alpha 89.40242338000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.002632 0.5 0.75 1.0000\n Ba Ba2 1.0 0.997368 0.5000000000000001 0.24999999999999992 1.0000\n La La1 1.0 0.748432 1.2389165186944146e-18 0.24999999999999992 1.0000\n La La2 1.0 0.493447 0.5 0.75 1.0000\n La La3 1.0 0.254179 1.2389165186944146e-18 0.24999999999999992 1.0000\n La La4 1.0 0.7458209999999998 0.0 0.75 1.0000\n La La5 1.0 0.506553 0.5000000000000001 0.24999999999999992 1.0000\n La La6 1.0 0.251568 0.0 0.75 1.0000\n Ti Ti1 1.0 0.0 2.4778330373888292e-18 0.4999999999999998 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.7471049999999999 0.503575 0.9994589999999997 1.0000\n Cr Cr2 1.0 0.4999999999999999 2.4778330373888292e-18 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.7471049999999999 0.496425 0.500541 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cr Cr5 1.0 0.252895 0.503575 0.4994589999999998 1.0000\n Cr Cr6 1.0 0.252895 0.496425 0.000541 1.0000\n O O1 1.0 0.860081 0.220524 0.9793219999999997 1.0000\n O O2 1.0 0.9772539999999998 1.2389165186944146e-18 0.24999999999999992 1.0000\n O O3 1.0 0.860081 0.779476 0.5206779999999996 1.0000\n O O4 1.0 0.606675 0.716018 0.4719039999999998 1.0000\n O O5 1.0 0.880727 0.748243 0.9795139999999997 1.0000\n O O6 1.0 0.715307 0.5 0.75 1.0000\n O O7 1.0 0.7592389999999999 0.5000000000000001 0.24999999999999992 1.0000\n O O8 1.0 0.606675 0.283982 0.02809599999999999 1.0000\n O O9 1.0 0.880727 0.251757 0.520486 1.0000\n O O10 1.0 0.3589399999999999 0.21118299999999998 0.9691619999999996 1.0000\n O O11 1.0 0.64106 0.21118299999999998 0.46916199999999986 1.0000\n O O12 1.0 0.46821699999999994 1.2389165186944146e-18 0.24999999999999992 1.0000\n O O13 1.0 0.531783 0.0 0.75 1.0000\n O O14 1.0 0.3589399999999999 0.7888169999999999 0.530838 1.0000\n O O15 1.0 0.64106 0.7888169999999999 0.03083799999999999 1.0000\n O O16 1.0 0.119273 0.748243 0.4795139999999999 1.0000\n O O17 1.0 0.393325 0.716018 0.9719039999999997 1.0000\n O O18 1.0 0.240761 0.5 0.75 1.0000\n O O19 1.0 0.284693 0.5000000000000001 0.24999999999999992 1.0000\n O O20 1.0 0.119273 0.251757 0.02048599999999999 1.0000\n O O21 1.0 0.393325 0.283982 0.528096 1.0000\n O O22 1.0 0.139919 0.220524 0.47932199999999986 1.0000\n O O23 1.0 0.022746 0.0 0.75 1.0000\n O O24 1.0 0.139919 0.779476 0.020678 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2La6Ti2Cr6O24H\n_chemical_formula_sum \"Ba2 La6 Ti2 Cr6 O24 H1\"\n_cell_length_a 11.177216\n_cell_length_b 5.600776\n_cell_length_c 7.92704114\n_cell_angle_alpha 89.40242338000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.002632 0.5 0.75 1.0000\n Ba Ba2 1.0 0.997368 0.5000000000000001 0.24999999999999992 1.0000\n La La1 1.0 0.748432 1.2389165186944146e-18 0.24999999999999992 1.0000\n La La2 1.0 0.493447 0.5 0.75 1.0000\n La La3 1.0 0.254179 1.2389165186944146e-18 0.24999999999999992 1.0000\n La La4 1.0 0.7458209999999998 0.0 0.75 1.0000\n La La5 1.0 0.506553 0.5000000000000001 0.24999999999999992 1.0000\n La La6 1.0 0.251568 0.0 0.75 1.0000\n Ti Ti1 1.0 0.0 2.4778330373888292e-18 0.4999999999999998 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.7471049999999999 0.503575 0.9994589999999997 1.0000\n Cr Cr2 1.0 0.4999999999999999 2.4778330373888292e-18 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.7471049999999999 0.496425 0.500541 1.0000\n Cr Cr4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cr Cr5 1.0 0.252895 0.503575 0.4994589999999998 1.0000\n Cr Cr6 1.0 0.252895 0.496425 0.000541 1.0000\n O O1 1.0 0.860081 0.220524 0.9793219999999997 1.0000\n O O2 1.0 0.9772539999999998 1.2389165186944146e-18 0.24999999999999992 1.0000\n O O3 1.0 0.860081 0.779476 0.5206779999999996 1.0000\n O O4 1.0 0.606675 0.716018 0.4719039999999998 1.0000\n O O5 1.0 0.880727 0.748243 0.9795139999999997 1.0000\n O O6 1.0 0.715307 0.5 0.75 1.0000\n O O7 1.0 0.7592389999999999 0.5000000000000001 0.24999999999999992 1.0000\n O O8 1.0 0.606675 0.283982 0.02809599999999999 1.0000\n O O9 1.0 0.880727 0.251757 0.520486 1.0000\n O O10 1.0 0.3589399999999999 0.21118299999999998 0.9691619999999996 1.0000\n O O11 1.0 0.64106 0.21118299999999998 0.46916199999999986 1.0000\n O O12 1.0 0.46821699999999994 1.2389165186944146e-18 0.24999999999999992 1.0000\n O O13 1.0 0.531783 0.0 0.75 1.0000\n O O14 1.0 0.3589399999999999 0.7888169999999999 0.530838 1.0000\n O O15 1.0 0.64106 0.7888169999999999 0.03083799999999999 1.0000\n O O16 1.0 0.119273 0.748243 0.4795139999999999 1.0000\n O O17 1.0 0.393325 0.716018 0.9719039999999997 1.0000\n O O18 1.0 0.240761 0.5 0.75 1.0000\n O O19 1.0 0.284693 0.5000000000000001 0.24999999999999992 1.0000\n O O20 1.0 0.119273 0.251757 0.02048599999999999 1.0000\n O O21 1.0 0.393325 0.283982 0.528096 1.0000\n O O22 1.0 0.139919 0.220524 0.47932199999999986 1.0000\n O O23 1.0 0.022746 0.0 0.75 1.0000\n O O24 1.0 0.139919 0.779476 0.020678 1.0000\n H H1 1.0 0.24150154999999995 0.17436494800000002 0.5172509439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2aa68672-1ed5-4b4e-8fba-7c9e2dee63dd", "mp_id": "mp-559738", "action_prompt": "Insert a S atom in the line between atoms at indices 34 and 17, and the inserted atom must be 8.59 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40\n_chemical_formula_sum \"Sb8 S8 N8 Cl40\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40S\n_chemical_formula_sum \"Sb8 S9 N8 Cl40\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n S S9 1.0 0.2517741 0.6250000000000001 0.8567741000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f03f8e8-fcf2-4862-87a0-95d0aa0cf5b8", "mp_id": "mp-1198626", "action_prompt": "Insert a S atom in the line between atoms at indices 81 and 18, and the inserted atom must be 2.85 angstrom from atom at 81 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Co4C24O56\n_chemical_formula_sum \"K12 Co4 C24 O56\"\n_cell_length_a 13.20634269\n_cell_length_b 13.20634269\n_cell_length_c 12.71587269\n_cell_angle_alpha 65.56575789\n_cell_angle_beta 65.56575789\n_cell_angle_gamma 51.40480058000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0771249999999999 0.922875 0.7500000000000001 1.0000\n K K2 1.0 0.922875 0.07712499999999999 0.25 1.0000\n K K3 1.0 0.6673799999999998 0.33261999999999997 0.7500000000000001 1.0000\n K K4 1.0 0.33262 0.66738 0.25 1.0000\n K K5 1.0 0.7719090000000002 0.683033 0.648867 1.0000\n K K6 1.0 0.316967 0.22809099999999996 0.8511330000000003 1.0000\n K K7 1.0 0.22809100000000002 0.316967 0.351133 1.0000\n K K8 1.0 0.683033 0.771909 0.148867 1.0000\n K K9 1.0 0.8331159999999999 0.387656 0.96116 1.0000\n K K10 1.0 0.612344 0.166884 0.53884 1.0000\n K K11 1.0 0.16688400000000003 0.612344 0.03884 1.0000\n K K12 1.0 0.387656 0.833116 0.46116000000000007 1.0000\n Co Co1 1.0 0.12374799999999996 0.654291 0.6769200000000001 1.0000\n Co Co2 1.0 0.3457090000000001 0.8762519999999998 0.8230800000000001 1.0000\n Co Co3 1.0 0.876252 0.345709 0.32308 1.0000\n Co Co4 1.0 0.654291 0.12374799999999998 0.17692 1.0000\n C C1 1.0 0.3788800000000001 0.44836099999999995 0.681806 1.0000\n C C2 1.0 0.5516390000000002 0.6211199999999998 0.818194 1.0000\n C C3 1.0 0.6211200000000001 0.551639 0.318194 1.0000\n C C4 1.0 0.44836100000000007 0.37888 0.18180600000000005 1.0000\n C C5 1.0 0.37974500000000005 0.576081 0.636766 1.0000\n C C6 1.0 0.4239190000000004 0.6202549999999999 0.8632340000000002 1.0000\n C C7 1.0 0.620255 0.423919 0.363234 1.0000\n C C8 1.0 0.576081 0.379745 0.136766 1.0000\n C C9 1.0 0.06281999999999988 0.776798 0.4628000000000001 1.0000\n C C10 1.0 0.22320199999999996 0.93718 0.037200000000000004 1.0000\n C C11 1.0 0.9371800000000001 0.223202 0.5372 1.0000\n C C12 1.0 0.7767980000000001 0.06281999999999999 0.9628 1.0000\n C C13 1.0 0.966534 0.881526 0.540504 1.0000\n C C14 1.0 0.118474 0.03346599999999999 0.9594960000000001 1.0000\n C C15 1.0 0.033466000000000044 0.11847399999999997 0.459496 1.0000\n C C16 1.0 0.8815260000000001 0.966534 0.040504 1.0000\n C C17 1.0 0.9218440000000002 0.6304239999999999 0.834956 1.0000\n C C18 1.0 0.3695760000000001 0.07815600000000003 0.665044 1.0000\n C C19 1.0 0.07815600000000002 0.369576 0.165044 1.0000\n C C20 1.0 0.6304240000000001 0.921844 0.33495600000000003 1.0000\n C C21 1.0 0.976706 0.6553879999999999 0.901943 1.0000\n C C22 1.0 0.344612 0.023294 0.598057 1.0000\n C C23 1.0 0.023293999999999995 0.344612 0.098057 1.0000\n C C24 1.0 0.6553880000000001 0.976706 0.401943 1.0000\n O O1 1.0 0.262962 0.46924400000000005 0.7055200000000001 1.0000\n O O2 1.0 0.530756 0.7370379999999999 0.7944800000000001 1.0000\n O O3 1.0 0.7370379999999999 0.530756 0.29448 1.0000\n O O4 1.0 0.469243 0.262962 0.20552 1.0000\n O O5 1.0 0.2624339999999999 0.6849200000000001 0.633143 1.0000\n O O6 1.0 0.3150800000000002 0.7375659999999999 0.8668570000000001 1.0000\n O O7 1.0 0.737566 0.3150800000000001 0.366857 1.0000\n O O8 1.0 0.6849200000000002 0.262434 0.133143 1.0000\n O O9 1.0 0.148895 0.661172 0.515516 1.0000\n O O10 1.0 0.33882799999999996 0.8511049999999999 0.984484 1.0000\n O O11 1.0 0.8511049999999999 0.33882799999999996 0.48448400000000014 1.0000\n O O12 1.0 0.6611719999999999 0.148895 0.015516000000000002 1.0000\n O O13 1.0 0.9898500000000006 0.8388819999999999 0.645125 1.0000\n O O14 1.0 0.1611180000000001 0.010149999999999946 0.8548750000000002 1.0000\n O O15 1.0 0.010149999999999994 0.16111799999999998 0.35487500000000005 1.0000\n O O16 1.0 0.8388820000000001 0.98985 0.145125 1.0000\n O O17 1.0 0.987522 0.61923 0.726762 1.0000\n O O18 1.0 0.38076999999999994 0.012478000000000008 0.773238 1.0000\n O O19 1.0 0.012477999999999883 0.3807700000000001 0.27323800000000004 1.0000\n O O20 1.0 0.6192299999999998 0.9875220000000001 0.22676200000000002 1.0000\n O O21 1.0 0.08158700000000003 0.658754 0.840497 1.0000\n O O22 1.0 0.34124600000000016 0.9184129999999999 0.659503 1.0000\n O O23 1.0 0.918413 0.341246 0.159503 1.0000\n O O24 1.0 0.658754 0.08158699999999999 0.340497 1.0000\n O O25 1.0 0.48210899999999995 0.335287 0.696317 1.0000\n O O26 1.0 0.6647130000000001 0.5178909999999998 0.8036830000000001 1.0000\n O O27 1.0 0.5178910000000001 0.664713 0.303683 1.0000\n O O28 1.0 0.3352870000000002 0.482109 0.196317 1.0000\n O O29 1.0 0.483953 0.572013 0.60819 1.0000\n O O30 1.0 0.427987 0.516047 0.89181 1.0000\n O O31 1.0 0.5160469999999999 0.427987 0.39181000000000005 1.0000\n O O32 1.0 0.572013 0.483953 0.10819000000000001 1.0000\n O O33 1.0 0.05717699999999993 0.804732 0.358601 1.0000\n O O34 1.0 0.19526799999999989 0.9428230000000001 0.141399 1.0000\n O O35 1.0 0.9428230000000002 0.19526799999999997 0.6413990000000002 1.0000\n O O36 1.0 0.8047319999999999 0.057177 0.8586010000000001 1.0000\n O O37 1.0 0.8770359999999999 0.9949140000000001 0.502978 1.0000\n O O38 1.0 0.0050860000000000185 0.12296399999999999 0.997022 1.0000\n O O39 1.0 0.12296399999999999 0.005086000000000007 0.497022 1.0000\n O O40 1.0 0.9949140000000001 0.877036 0.002978 1.0000\n O O41 1.0 0.8236099999999997 0.6214930000000001 0.8822260000000001 1.0000\n O O42 1.0 0.378507 0.17638999999999996 0.6177740000000002 1.0000\n O O43 1.0 0.17638999999999996 0.37850700000000004 0.11777400000000003 1.0000\n O O44 1.0 0.6214930000000007 0.82361 0.382226 1.0000\n O O45 1.0 0.92402 0.668081 0.006233 1.0000\n O O46 1.0 0.33191899999999996 0.07598000000000002 0.49376700000000007 1.0000\n O O47 1.0 0.07597999999999995 0.33191900000000013 0.993767 1.0000\n O O48 1.0 0.6680810000000001 0.92402 0.506233 1.0000\n O O49 1.0 0.03385499999999999 0.38479699999999994 0.6619310000000002 1.0000\n O O50 1.0 0.615203 0.9661449999999999 0.838069 1.0000\n O O51 1.0 0.966145 0.615203 0.338069 1.0000\n O O52 1.0 0.384797 0.033854999999999996 0.16193100000000002 1.0000\n O O53 1.0 0.12078299999999997 0.40225599999999995 0.5868810000000001 1.0000\n O O54 1.0 0.597744 0.8792170000000001 0.913119 1.0000\n O O55 1.0 0.879217 0.597744 0.413119 1.0000\n O O56 1.0 0.402256 0.12078299999999999 0.086881 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Co4C24O56S\n_chemical_formula_sum \"K12 Co4 C24 O56 S1\"\n_cell_length_a 13.20634269\n_cell_length_b 13.20634269\n_cell_length_c 12.71587269\n_cell_angle_alpha 65.56575789\n_cell_angle_beta 65.56575789\n_cell_angle_gamma 51.40480058000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0771249999999999 0.922875 0.7500000000000001 1.0000\n K K2 1.0 0.922875 0.07712499999999999 0.25 1.0000\n K K3 1.0 0.6673799999999998 0.33261999999999997 0.7500000000000001 1.0000\n K K4 1.0 0.33262 0.66738 0.25 1.0000\n K K5 1.0 0.7719090000000002 0.683033 0.648867 1.0000\n K K6 1.0 0.316967 0.22809099999999996 0.8511330000000003 1.0000\n K K7 1.0 0.22809100000000002 0.316967 0.351133 1.0000\n K K8 1.0 0.683033 0.771909 0.148867 1.0000\n K K9 1.0 0.8331159999999999 0.387656 0.96116 1.0000\n K K10 1.0 0.612344 0.166884 0.53884 1.0000\n K K11 1.0 0.16688400000000003 0.612344 0.03884 1.0000\n K K12 1.0 0.387656 0.833116 0.46116000000000007 1.0000\n Co Co1 1.0 0.12374799999999996 0.654291 0.6769200000000001 1.0000\n Co Co2 1.0 0.3457090000000001 0.8762519999999998 0.8230800000000001 1.0000\n Co Co3 1.0 0.876252 0.345709 0.32308 1.0000\n Co Co4 1.0 0.654291 0.12374799999999998 0.17692 1.0000\n C C1 1.0 0.3788800000000001 0.44836099999999995 0.681806 1.0000\n C C2 1.0 0.5516390000000002 0.6211199999999998 0.818194 1.0000\n C C3 1.0 0.6211200000000001 0.551639 0.318194 1.0000\n C C4 1.0 0.44836100000000007 0.37888 0.18180600000000005 1.0000\n C C5 1.0 0.37974500000000005 0.576081 0.636766 1.0000\n C C6 1.0 0.4239190000000004 0.6202549999999999 0.8632340000000002 1.0000\n C C7 1.0 0.620255 0.423919 0.363234 1.0000\n C C8 1.0 0.576081 0.379745 0.136766 1.0000\n C C9 1.0 0.06281999999999988 0.776798 0.4628000000000001 1.0000\n C C10 1.0 0.22320199999999996 0.93718 0.037200000000000004 1.0000\n C C11 1.0 0.9371800000000001 0.223202 0.5372 1.0000\n C C12 1.0 0.7767980000000001 0.06281999999999999 0.9628 1.0000\n C C13 1.0 0.966534 0.881526 0.540504 1.0000\n C C14 1.0 0.118474 0.03346599999999999 0.9594960000000001 1.0000\n C C15 1.0 0.033466000000000044 0.11847399999999997 0.459496 1.0000\n C C16 1.0 0.8815260000000001 0.966534 0.040504 1.0000\n C C17 1.0 0.9218440000000002 0.6304239999999999 0.834956 1.0000\n C C18 1.0 0.3695760000000001 0.07815600000000003 0.665044 1.0000\n C C19 1.0 0.07815600000000002 0.369576 0.165044 1.0000\n C C20 1.0 0.6304240000000001 0.921844 0.33495600000000003 1.0000\n C C21 1.0 0.976706 0.6553879999999999 0.901943 1.0000\n C C22 1.0 0.344612 0.023294 0.598057 1.0000\n C C23 1.0 0.023293999999999995 0.344612 0.098057 1.0000\n C C24 1.0 0.6553880000000001 0.976706 0.401943 1.0000\n O O1 1.0 0.262962 0.46924400000000005 0.7055200000000001 1.0000\n O O2 1.0 0.530756 0.7370379999999999 0.7944800000000001 1.0000\n O O3 1.0 0.7370379999999999 0.530756 0.29448 1.0000\n O O4 1.0 0.469243 0.262962 0.20552 1.0000\n O O5 1.0 0.2624339999999999 0.6849200000000001 0.633143 1.0000\n O O6 1.0 0.3150800000000002 0.7375659999999999 0.8668570000000001 1.0000\n O O7 1.0 0.737566 0.3150800000000001 0.366857 1.0000\n O O8 1.0 0.6849200000000002 0.262434 0.133143 1.0000\n O O9 1.0 0.148895 0.661172 0.515516 1.0000\n O O10 1.0 0.33882799999999996 0.8511049999999999 0.984484 1.0000\n O O11 1.0 0.8511049999999999 0.33882799999999996 0.48448400000000014 1.0000\n O O12 1.0 0.6611719999999999 0.148895 0.015516000000000002 1.0000\n O O13 1.0 0.9898500000000006 0.8388819999999999 0.645125 1.0000\n O O14 1.0 0.1611180000000001 0.010149999999999946 0.8548750000000002 1.0000\n O O15 1.0 0.010149999999999994 0.16111799999999998 0.35487500000000005 1.0000\n O O16 1.0 0.8388820000000001 0.98985 0.145125 1.0000\n O O17 1.0 0.987522 0.61923 0.726762 1.0000\n O O18 1.0 0.38076999999999994 0.012478000000000008 0.773238 1.0000\n O O19 1.0 0.012477999999999883 0.3807700000000001 0.27323800000000004 1.0000\n O O20 1.0 0.6192299999999998 0.9875220000000001 0.22676200000000002 1.0000\n O O21 1.0 0.08158700000000003 0.658754 0.840497 1.0000\n O O22 1.0 0.34124600000000016 0.9184129999999999 0.659503 1.0000\n O O23 1.0 0.918413 0.341246 0.159503 1.0000\n O O24 1.0 0.658754 0.08158699999999999 0.340497 1.0000\n O O25 1.0 0.48210899999999995 0.335287 0.696317 1.0000\n O O26 1.0 0.6647130000000001 0.5178909999999998 0.8036830000000001 1.0000\n O O27 1.0 0.5178910000000001 0.664713 0.303683 1.0000\n O O28 1.0 0.3352870000000002 0.482109 0.196317 1.0000\n O O29 1.0 0.483953 0.572013 0.60819 1.0000\n O O30 1.0 0.427987 0.516047 0.89181 1.0000\n O O31 1.0 0.5160469999999999 0.427987 0.39181000000000005 1.0000\n O O32 1.0 0.572013 0.483953 0.10819000000000001 1.0000\n O O33 1.0 0.05717699999999993 0.804732 0.358601 1.0000\n O O34 1.0 0.19526799999999989 0.9428230000000001 0.141399 1.0000\n O O35 1.0 0.9428230000000002 0.19526799999999997 0.6413990000000002 1.0000\n O O36 1.0 0.8047319999999999 0.057177 0.8586010000000001 1.0000\n O O37 1.0 0.8770359999999999 0.9949140000000001 0.502978 1.0000\n O O38 1.0 0.0050860000000000185 0.12296399999999999 0.997022 1.0000\n O O39 1.0 0.12296399999999999 0.005086000000000007 0.497022 1.0000\n O O40 1.0 0.9949140000000001 0.877036 0.002978 1.0000\n O O41 1.0 0.8236099999999997 0.6214930000000001 0.8822260000000001 1.0000\n O O42 1.0 0.378507 0.17638999999999996 0.6177740000000002 1.0000\n O O43 1.0 0.17638999999999996 0.37850700000000004 0.11777400000000003 1.0000\n O O44 1.0 0.6214930000000007 0.82361 0.382226 1.0000\n O O45 1.0 0.92402 0.668081 0.006233 1.0000\n O O46 1.0 0.33191899999999996 0.07598000000000002 0.49376700000000007 1.0000\n O O47 1.0 0.07597999999999995 0.33191900000000013 0.993767 1.0000\n O O48 1.0 0.6680810000000001 0.92402 0.506233 1.0000\n O O49 1.0 0.03385499999999999 0.38479699999999994 0.6619310000000002 1.0000\n O O50 1.0 0.615203 0.9661449999999999 0.838069 1.0000\n O O51 1.0 0.966145 0.615203 0.338069 1.0000\n O O52 1.0 0.384797 0.033854999999999996 0.16193100000000002 1.0000\n O O53 1.0 0.12078299999999997 0.40225599999999995 0.5868810000000001 1.0000\n O O54 1.0 0.597744 0.8792170000000001 0.913119 1.0000\n O O55 1.0 0.879217 0.597744 0.413119 1.0000\n O O56 1.0 0.402256 0.12078299999999999 0.086881 1.0000\n S S1 1.0 0.48331581600000006 0.33849756799999997 0.4883554400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db91cfa9-4baa-4a26-be5f-a36e8de1ed6e", "mp_id": "mp-1235973", "action_prompt": "Insert a Er atom in the line between atoms at indices 15 and 8, and the inserted atom must be 1.64 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY4Ag4O12\n_chemical_formula_sum \"Li1 Y4 Ag4 O12\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY4Ag4O12Er\n_chemical_formula_sum \"Li1 Y4 Ag4 O12 Er1\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n Er Er1 1.0 0.08577279099999997 0.3044320530000001 0.979110028 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ffc3965-1e78-4ad2-a2c2-92c80a3c11d8", "mp_id": "mp-765943", "action_prompt": "Insert a P atom in the line between atoms at indices 40 and 23, and the inserted atom must be 7.13 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V8O16F8\n_chemical_formula_sum \"Li12 V8 O16 F8\"\n_cell_length_a 5.28340534\n_cell_length_b 14.97931066\n_cell_length_c 5.89211982\n_cell_angle_alpha 100.62400067999998\n_cell_angle_beta 91.38468044\n_cell_angle_gamma 87.02975482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.320129 0.309395 0.18208499999999997 1.0000\n Li Li2 1.0 0.819966 0.809581 0.182431 1.0000\n Li Li3 1.0 0.18004699999999996 0.190461 0.817465 1.0000\n Li Li4 1.0 0.679828 0.690588 0.8178069999999998 1.0000\n Li Li5 1.0 0.700845 0.176908 0.095213 1.0000\n Li Li6 1.0 0.20073999999999997 0.67699 0.09524599999999997 1.0000\n Li Li7 1.0 0.799095 0.323042 0.9047309999999998 1.0000\n Li Li8 1.0 0.298953 0.823133 0.904775 1.0000\n Li Li9 1.0 0.8582499999999998 0.314838 0.410928 1.0000\n Li Li10 1.0 0.35849 0.815068 0.411012 1.0000\n Li Li11 1.0 0.641722 0.18489000000000003 0.588913 1.0000\n Li Li12 1.0 0.14199999999999993 0.685105 0.5889829999999999 1.0000\n V V1 1.0 0.499774 0.500001 0.9998869999999996 1.0000\n V V2 1.0 0.00017399999999999995 4.599999999999999e-05 0.00029599999999999993 1.0000\n V V3 1.0 0.00028100000000000027 4.99999999999804e-06 0.500233 1.0000\n V V4 1.0 0.4997159999999999 0.499976 0.49992 1.0000\n V V5 1.0 0.491712 0.005847000000000006 0.251428 1.0000\n V V6 1.0 0.9908869999999992 0.50596 0.251101 1.0000\n V V7 1.0 0.008628999999999989 0.494042 0.7486179999999998 1.0000\n V V8 1.0 0.508703 0.99421 0.748964 1.0000\n O O1 1.0 0.341905 0.069996 0.034554 1.0000\n O O2 1.0 0.8416449999999998 0.56992 0.034452 1.0000\n O O3 1.0 0.15811799999999995 0.430073 0.96532 1.0000\n O O4 1.0 0.6583139999999998 0.930045 0.965545 1.0000\n O O5 1.0 0.681671 0.430146 0.21804 1.0000\n O O6 1.0 0.182512 0.930301 0.218891 1.0000\n O O7 1.0 0.8184169999999998 0.06975099999999998 0.7817569999999999 1.0000\n O O8 1.0 0.31723700000000005 0.569771 0.7812929999999998 1.0000\n O O9 1.0 0.8136809999999999 0.06982199999999998 0.2798689999999999 1.0000\n O O10 1.0 0.31359600000000004 0.569921 0.27907599999999994 1.0000\n O O11 1.0 0.6862709999999997 0.430103 0.7206169999999997 1.0000\n O O12 1.0 0.186531 0.93014 0.720672 1.0000\n O O13 1.0 0.15901 0.429398 0.45091099999999995 1.0000\n O O14 1.0 0.6588009999999999 0.929161 0.451115 1.0000\n O O15 1.0 0.34162 0.070793 0.548991 1.0000\n O O16 1.0 0.840732 0.57058 0.5488459999999998 1.0000\n F F1 1.0 0.999609 0.254802 0.10924099999999999 1.0000\n F F2 1.0 0.499839 0.754686 0.10913599999999998 1.0000\n F F3 1.0 0.500191 0.245327 0.8908329999999999 1.0000\n F F4 1.0 0.00039399999999999207 0.744984 0.8906279999999996 1.0000\n F F5 1.0 0.548045 0.251232 0.35693399999999986 1.0000\n F F6 1.0 0.047938999999999996 0.751288 0.35662599999999994 1.0000\n F F7 1.0 0.951999 0.24878200000000003 0.643362 1.0000\n F F8 1.0 0.451982 0.748895 0.643253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V8O16F8P\n_chemical_formula_sum \"Li12 V8 O16 F8 P1\"\n_cell_length_a 5.28340534\n_cell_length_b 14.97931066\n_cell_length_c 5.89211982\n_cell_angle_alpha 100.62400067999998\n_cell_angle_beta 91.38468044\n_cell_angle_gamma 87.02975482\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.320129 0.309395 0.18208499999999997 1.0000\n Li Li2 1.0 0.819966 0.809581 0.182431 1.0000\n Li Li3 1.0 0.18004699999999996 0.190461 0.817465 1.0000\n Li Li4 1.0 0.679828 0.690588 0.8178069999999998 1.0000\n Li Li5 1.0 0.700845 0.176908 0.095213 1.0000\n Li Li6 1.0 0.20073999999999997 0.67699 0.09524599999999997 1.0000\n Li Li7 1.0 0.799095 0.323042 0.9047309999999998 1.0000\n Li Li8 1.0 0.298953 0.823133 0.904775 1.0000\n Li Li9 1.0 0.8582499999999998 0.314838 0.410928 1.0000\n Li Li10 1.0 0.35849 0.815068 0.411012 1.0000\n Li Li11 1.0 0.641722 0.18489000000000003 0.588913 1.0000\n Li Li12 1.0 0.14199999999999993 0.685105 0.5889829999999999 1.0000\n V V1 1.0 0.499774 0.500001 0.9998869999999996 1.0000\n V V2 1.0 0.00017399999999999995 4.599999999999999e-05 0.00029599999999999993 1.0000\n V V3 1.0 0.00028100000000000027 4.99999999999804e-06 0.500233 1.0000\n V V4 1.0 0.4997159999999999 0.499976 0.49992 1.0000\n V V5 1.0 0.491712 0.005847000000000006 0.251428 1.0000\n V V6 1.0 0.9908869999999992 0.50596 0.251101 1.0000\n V V7 1.0 0.008628999999999989 0.494042 0.7486179999999998 1.0000\n V V8 1.0 0.508703 0.99421 0.748964 1.0000\n O O1 1.0 0.341905 0.069996 0.034554 1.0000\n O O2 1.0 0.8416449999999998 0.56992 0.034452 1.0000\n O O3 1.0 0.15811799999999995 0.430073 0.96532 1.0000\n O O4 1.0 0.6583139999999998 0.930045 0.965545 1.0000\n O O5 1.0 0.681671 0.430146 0.21804 1.0000\n O O6 1.0 0.182512 0.930301 0.218891 1.0000\n O O7 1.0 0.8184169999999998 0.06975099999999998 0.7817569999999999 1.0000\n O O8 1.0 0.31723700000000005 0.569771 0.7812929999999998 1.0000\n O O9 1.0 0.8136809999999999 0.06982199999999998 0.2798689999999999 1.0000\n O O10 1.0 0.31359600000000004 0.569921 0.27907599999999994 1.0000\n O O11 1.0 0.6862709999999997 0.430103 0.7206169999999997 1.0000\n O O12 1.0 0.186531 0.93014 0.720672 1.0000\n O O13 1.0 0.15901 0.429398 0.45091099999999995 1.0000\n O O14 1.0 0.6588009999999999 0.929161 0.451115 1.0000\n O O15 1.0 0.34162 0.070793 0.548991 1.0000\n O O16 1.0 0.840732 0.57058 0.5488459999999998 1.0000\n F F1 1.0 0.999609 0.254802 0.10924099999999999 1.0000\n F F2 1.0 0.499839 0.754686 0.10913599999999998 1.0000\n F F3 1.0 0.500191 0.245327 0.8908329999999999 1.0000\n F F4 1.0 0.00039399999999999207 0.744984 0.8906279999999996 1.0000\n F F5 1.0 0.548045 0.251232 0.35693399999999986 1.0000\n F F6 1.0 0.047938999999999996 0.751288 0.35662599999999994 1.0000\n F F7 1.0 0.951999 0.24878200000000003 0.643362 1.0000\n F F8 1.0 0.451982 0.748895 0.643253 1.0000\n P P1 1.0 0.6252332999999999 0.7264011 0.7829616999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ca59179-746a-491a-91e5-fedd06708454", "mp_id": "mp-25954", "action_prompt": "Insert a Pd atom in the line between atoms at indices 6 and 32, and the inserted atom must be 3.55 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6P6O24\n_chemical_formula_sum \"Co6 P6 O24\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6P6O24Pd\n_chemical_formula_sum \"Co6 P6 O24 Pd1\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n Pd Pd1 1.0 0.14466652200000008 0.28933347800000003 0.38716634 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9fc7b6a-10e8-4fb9-8646-911ed32e3f35", "mp_id": "mp-16136", "action_prompt": "Insert a Xe atom in the line between atoms at indices 12 and 14, and the inserted atom must be 3.17 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3TaGa3Si2O14Xe\n_chemical_formula_sum \"Sr3 Ta1 Ga3 Si2 O14 Xe1\"\n_cell_length_a 8.41219425\n_cell_length_b 8.41219425\n_cell_length_c 5.129503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000200999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.5737510000000002 0.573751 0.0 1.0000\n Sr Sr2 1.0 0.426249 0.0 0.0 1.0000\n Sr Sr3 1.0 2.6395563193875522e-17 0.42624900000000004 0.0 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Ga Ga1 1.0 0.255861 0.255861 0.4999999999999999 1.0000\n Ga Ga2 1.0 0.0 0.744139 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.744139 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.333333 0.666667 0.535267 1.0000\n Si Si2 1.0 0.666667 0.333333 0.46473300000000006 1.0000\n O O1 1.0 0.09636600000000001 0.22165500000000002 0.23012199999999997 1.0000\n O O2 1.0 0.7783450000000003 0.874712 0.23012199999999997 1.0000\n O O3 1.0 0.125288 0.903634 0.23012199999999997 1.0000\n O O4 1.0 0.874712 0.778345 0.769878 1.0000\n O O5 1.0 0.903634 0.125288 0.769878 1.0000\n O O6 1.0 0.22165500000000007 0.096366 0.769878 1.0000\n O O7 1.0 0.310327 0.476093 0.66991 1.0000\n O O8 1.0 0.523907 0.834233 0.66991 1.0000\n O O9 1.0 0.16576699999999997 0.689673 0.66991 1.0000\n O O10 1.0 0.333333 0.666667 0.22117299999999998 1.0000\n O O11 1.0 0.666667 0.333333 0.7788269999999999 1.0000\n O O12 1.0 0.476093 0.310327 0.33009 1.0000\n O O13 1.0 0.689673 0.165767 0.33009 1.0000\n O O14 1.0 0.8342330000000003 0.523907 0.33009 1.0000\n Xe Xe1 1.0 0.5063878520000001 0.39370884399999995 0.769878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78cf0102-8a32-49c1-80ac-179a28eaf3be", "mp_id": "mp-755023", "action_prompt": "Insert a C atom in the line between atoms at indices 5 and 9, and the inserted atom must be 1.00 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Mn3O8\n_chemical_formula_sum \"Mg2 Mn3 O8\"\n_cell_length_a 5.82429502\n_cell_length_b 5.82429502\n_cell_length_c 4.80445645\n_cell_angle_alpha 72.93029128\n_cell_angle_beta 107.06970872\n_cell_angle_gamma 121.61605819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27709869 0.72290031 0.34712375 1.0000\n Mg Mg2 1.0 0.7229013100000001 0.27709968999999995 0.6528762500000003 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.26077343999999997 0.26077344 0.0 1.0000\n Mn Mn3 1.0 0.7392265599999996 0.7392265599999998 0.0 1.0000\n O O1 1.0 0.10474366000000013 0.89525634 0.91014955 1.0000\n O O2 1.0 0.11383773999999995 0.33964291999999985 0.6000972200000002 1.0000\n O O3 1.0 0.6603570799999999 0.88616226 0.6000972200000002 1.0000\n O O4 1.0 0.39241940999999997 0.60758059 0.06843129 1.0000\n O O5 1.0 0.60758059 0.39241941 0.93156871 1.0000\n O O6 1.0 0.33964292 0.11383774 0.39990278 1.0000\n O O7 1.0 0.8861622599999999 0.66035708 0.39990278 1.0000\n O O8 1.0 0.8952563399999999 0.10474365999999999 0.08985045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Mn3O8C\n_chemical_formula_sum \"Mg2 Mn3 O8 C1\"\n_cell_length_a 5.82429502\n_cell_length_b 5.82429502\n_cell_length_c 4.80445645\n_cell_angle_alpha 72.93029128\n_cell_angle_beta 107.06970872\n_cell_angle_gamma 121.61605819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27709869 0.72290031 0.34712375 1.0000\n Mg Mg2 1.0 0.7229013100000001 0.27709968999999995 0.6528762500000003 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.26077343999999997 0.26077344 0.0 1.0000\n Mn Mn3 1.0 0.7392265599999996 0.7392265599999998 0.0 1.0000\n O O1 1.0 0.10474366000000013 0.89525634 0.91014955 1.0000\n O O2 1.0 0.11383773999999995 0.33964291999999985 0.6000972200000002 1.0000\n O O3 1.0 0.6603570799999999 0.88616226 0.6000972200000002 1.0000\n O O4 1.0 0.39241940999999997 0.60758059 0.06843129 1.0000\n O O5 1.0 0.60758059 0.39241941 0.93156871 1.0000\n O O6 1.0 0.33964292 0.11383774 0.39990278 1.0000\n O O7 1.0 0.8861622599999999 0.66035708 0.39990278 1.0000\n O O8 1.0 0.8952563399999999 0.10474365999999999 0.08985045 1.0000\n C C1 1.0 0.20380253521000002 0.7961974647899999 0.9143691245200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb2e27fb-11af-4995-99ed-b09cd70bbd29", "mp_id": "mp-1217240", "action_prompt": "Insert a Md atom in the line between atoms at indices 20 and 16, and the inserted atom must be 6.20 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural U6P8S32\n_chemical_formula_sum \"U6 P8 S32\"\n_cell_length_a 12.18009283\n_cell_length_b 12.18009283\n_cell_length_c 12.18009283\n_cell_angle_alpha 126.52364913\n_cell_angle_beta 126.52364913\n_cell_angle_gamma 79.02917861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.75 0.7500000000000001 0.0 1.0000\n U U2 1.0 0.25 0.25 0.0 1.0000\n U U3 1.0 7.292049675619142e-17 0.49999999999999994 0.49999999999999994 1.0000\n U U4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n U U5 1.0 0.25 0.7500000000000001 0.49999999999999994 1.0000\n U U6 1.0 0.75 0.25 0.49999999999999994 1.0000\n P P1 1.0 0.12744900000000003 0.840966 0.217663 1.0000\n P P2 1.0 0.627449 0.4097860000000001 0.28648300000000004 1.0000\n P P3 1.0 0.09021399999999999 0.8725510000000001 0.713517 1.0000\n P P4 1.0 0.5902140000000002 0.876697 0.217663 1.0000\n P P5 1.0 0.659034 0.37255100000000013 0.782337 1.0000\n P P6 1.0 0.159034 0.37669700000000006 0.28648300000000004 1.0000\n P P7 1.0 0.12330299999999998 0.340966 0.713517 1.0000\n P P8 1.0 0.623303 0.909786 0.782337 1.0000\n S S1 1.0 0.0424710000000001 0.8582660000000001 0.33121500000000015 1.0000\n S S2 1.0 0.542471 0.21125600000000003 0.184205 1.0000\n S S3 1.0 0.0976960000000001 0.774543 0.805283 1.0000\n S S4 1.0 0.597696 0.7924130000000001 0.323153 1.0000\n S S5 1.0 0.7254570000000001 0.402304 0.19471700000000008 1.0000\n S S6 1.0 0.225457 0.03074 0.323153 1.0000\n S S7 1.0 0.6417340000000007 0.45752900000000024 0.6687850000000003 1.0000\n S S8 1.0 0.14173400000000003 0.47294900000000006 0.184205 1.0000\n S S9 1.0 0.02705100000000021 0.35826600000000014 0.8157950000000004 1.0000\n S S10 1.0 0.5270510000000002 0.711256 0.6687850000000003 1.0000\n S S11 1.0 0.46926 0.274543 0.676847 1.0000\n S S12 1.0 0.9692600000000001 0.2924130000000001 0.19471700000000008 1.0000\n S S13 1.0 0.7075870000000001 0.902304 0.676847 1.0000\n S S14 1.0 0.20758700000000013 0.53074 0.805283 1.0000\n S S15 1.0 0.2887440000000003 0.9575290000000002 0.8157950000000004 1.0000\n S S16 1.0 0.7887440000000001 0.972949 0.33121500000000015 1.0000\n S S17 1.0 0.4618459999999999 0.009565000000000034 0.720104 1.0000\n S S18 1.0 0.9618460000000001 0.2417420000000001 0.45228100000000016 1.0000\n S S19 1.0 0.27774900000000013 0.23940500000000003 0.23575200000000007 1.0000\n S S20 1.0 0.777749 0.541997 0.038344 1.0000\n S S21 1.0 0.26059499999999997 0.22225100000000012 0.764248 1.0000\n S S22 1.0 0.7605950000000001 0.996347 0.038344 1.0000\n S S23 1.0 0.49043500000000007 0.038154 0.279896 1.0000\n S S24 1.0 0.990435 0.710539 0.45228100000000016 1.0000\n S S25 1.0 0.7894610000000003 0.5095650000000003 0.5477190000000003 1.0000\n S S26 1.0 0.2894610000000001 0.741742 0.279896 1.0000\n S S27 1.0 0.5036530000000004 0.7394050000000001 0.9616560000000003 1.0000\n S S28 1.0 0.0036529999999999597 0.04199700000000006 0.764248 1.0000\n S S29 1.0 0.9580030000000003 0.7222510000000001 0.9616560000000003 1.0000\n S S30 1.0 0.458003 0.496347 0.23575200000000007 1.0000\n S S31 1.0 0.2582580000000002 0.5381540000000002 0.5477190000000003 1.0000\n S S32 1.0 0.758258 0.210539 0.720104 1.0000\n", "output": "data_image0\n_chemical_formula_structural U6P8S32Md\n_chemical_formula_sum \"U6 P8 S32 Md1\"\n_cell_length_a 12.18009283\n_cell_length_b 12.18009283\n_cell_length_c 12.18009283\n_cell_angle_alpha 126.52364913\n_cell_angle_beta 126.52364913\n_cell_angle_gamma 79.02917861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.75 0.7500000000000001 0.0 1.0000\n U U2 1.0 0.25 0.25 0.0 1.0000\n U U3 1.0 7.292049675619142e-17 0.49999999999999994 0.49999999999999994 1.0000\n U U4 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n U U5 1.0 0.25 0.7500000000000001 0.49999999999999994 1.0000\n U U6 1.0 0.75 0.25 0.49999999999999994 1.0000\n P P1 1.0 0.12744900000000003 0.840966 0.217663 1.0000\n P P2 1.0 0.627449 0.4097860000000001 0.28648300000000004 1.0000\n P P3 1.0 0.09021399999999999 0.8725510000000001 0.713517 1.0000\n P P4 1.0 0.5902140000000002 0.876697 0.217663 1.0000\n P P5 1.0 0.659034 0.37255100000000013 0.782337 1.0000\n P P6 1.0 0.159034 0.37669700000000006 0.28648300000000004 1.0000\n P P7 1.0 0.12330299999999998 0.340966 0.713517 1.0000\n P P8 1.0 0.623303 0.909786 0.782337 1.0000\n S S1 1.0 0.0424710000000001 0.8582660000000001 0.33121500000000015 1.0000\n S S2 1.0 0.542471 0.21125600000000003 0.184205 1.0000\n S S3 1.0 0.0976960000000001 0.774543 0.805283 1.0000\n S S4 1.0 0.597696 0.7924130000000001 0.323153 1.0000\n S S5 1.0 0.7254570000000001 0.402304 0.19471700000000008 1.0000\n S S6 1.0 0.225457 0.03074 0.323153 1.0000\n S S7 1.0 0.6417340000000007 0.45752900000000024 0.6687850000000003 1.0000\n S S8 1.0 0.14173400000000003 0.47294900000000006 0.184205 1.0000\n S S9 1.0 0.02705100000000021 0.35826600000000014 0.8157950000000004 1.0000\n S S10 1.0 0.5270510000000002 0.711256 0.6687850000000003 1.0000\n S S11 1.0 0.46926 0.274543 0.676847 1.0000\n S S12 1.0 0.9692600000000001 0.2924130000000001 0.19471700000000008 1.0000\n S S13 1.0 0.7075870000000001 0.902304 0.676847 1.0000\n S S14 1.0 0.20758700000000013 0.53074 0.805283 1.0000\n S S15 1.0 0.2887440000000003 0.9575290000000002 0.8157950000000004 1.0000\n S S16 1.0 0.7887440000000001 0.972949 0.33121500000000015 1.0000\n S S17 1.0 0.4618459999999999 0.009565000000000034 0.720104 1.0000\n S S18 1.0 0.9618460000000001 0.2417420000000001 0.45228100000000016 1.0000\n S S19 1.0 0.27774900000000013 0.23940500000000003 0.23575200000000007 1.0000\n S S20 1.0 0.777749 0.541997 0.038344 1.0000\n S S21 1.0 0.26059499999999997 0.22225100000000012 0.764248 1.0000\n S S22 1.0 0.7605950000000001 0.996347 0.038344 1.0000\n S S23 1.0 0.49043500000000007 0.038154 0.279896 1.0000\n S S24 1.0 0.990435 0.710539 0.45228100000000016 1.0000\n S S25 1.0 0.7894610000000003 0.5095650000000003 0.5477190000000003 1.0000\n S S26 1.0 0.2894610000000001 0.741742 0.279896 1.0000\n S S27 1.0 0.5036530000000004 0.7394050000000001 0.9616560000000003 1.0000\n S S28 1.0 0.0036529999999999597 0.04199700000000006 0.764248 1.0000\n S S29 1.0 0.9580030000000003 0.7222510000000001 0.9616560000000003 1.0000\n S S30 1.0 0.458003 0.496347 0.23575200000000007 1.0000\n S S31 1.0 0.2582580000000002 0.5381540000000002 0.5477190000000003 1.0000\n S S32 1.0 0.758258 0.210539 0.720104 1.0000\n Md Md1 1.0 0.1961668780000002 0.7171634659999999 0.780576862 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "011ac829-497c-46bc-8793-755c5345edeb", "mp_id": "mp-867658", "action_prompt": "Insert a O atom in the line between atoms at indices 46 and 29, and the inserted atom must be 2.90 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural La14Mn13O42\n_chemical_formula_sum \"La14 Mn13 O42\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n", "output": "data_image0\n_chemical_formula_structural La14Mn13O43\n_chemical_formula_sum \"La14 Mn13 O43\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n O O43 1.0 0.20318157499999998 0.9598290749999999 0.29718147500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a4a5b21-d192-41b6-a217-473165f9c125", "mp_id": "mp-1076079", "action_prompt": "Insert a Sg atom in the line between atoms at indices 6 and 20, and the inserted atom must be 3.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr5Ca3MnFe7O24\n_chemical_formula_sum \"Sr5 Ca3 Mn1 Fe7 O24\"\n_cell_length_a 7.7761693\n_cell_length_b 7.776169299999999\n_cell_length_c 7.77140523\n_cell_angle_alpha 89.99016139999999\n_cell_angle_beta 89.99016139999999\n_cell_angle_gamma 89.98589118000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.250332 0.749625 0.74954 1.0000\n Sr Sr2 1.0 0.7496050000000003 0.7496049999999996 0.7495429999999997 1.0000\n Sr Sr3 1.0 0.250383 0.250383 0.749606 1.0000\n Sr Sr4 1.0 0.749625 0.250332 0.74954 1.0000\n Sr Sr5 1.0 0.2503710000000002 0.250371 0.25046 1.0000\n Ca Ca1 1.0 0.250563 0.749471 0.25065 1.0000\n Ca Ca2 1.0 0.7494010000000003 0.749401 0.250643 1.0000\n Ca Ca3 1.0 0.749471 0.250563 0.25065 1.0000\n Mn Mn1 1.0 0.500719 0.500719 0.49793499999999985 1.0000\n Fe Fe1 1.0 0.999255 0.50072 0.002225999999999999 1.0000\n Fe Fe2 1.0 0.5006830000000001 0.500683 0.002025 1.0000\n Fe Fe3 1.0 0.9993460000000003 0.500698 0.49788099999999985 1.0000\n Fe Fe4 1.0 0.9992930000000003 0.9992929999999997 0.002152 1.0000\n Fe Fe5 1.0 0.50072 0.999255 0.002225999999999999 1.0000\n Fe Fe6 1.0 0.9992710000000004 0.999271 0.497798 1.0000\n Fe Fe7 1.0 0.500698 0.999346 0.49788099999999985 1.0000\n O O1 1.0 0.9993680000000004 0.749351 0.0058689999999999975 1.0000\n O O2 1.0 0.500615 0.7512 0.005907 1.0000\n O O3 1.0 0.9993510000000003 0.751173 0.49409499999999984 1.0000\n O O4 1.0 0.500627 0.747954 0.493842 1.0000\n O O5 1.0 0.9972830000000004 0.250677 0.003899 1.0000\n O O6 1.0 0.502753 0.248781 0.003933 1.0000\n O O7 1.0 0.9972470000000003 0.24879199999999993 0.49612199999999984 1.0000\n O O8 1.0 0.502878 0.252096 0.49596999999999986 1.0000\n O O9 1.0 0.999432 0.500541 0.751229 1.0000\n O O10 1.0 0.500558 0.500558 0.747894 1.0000\n O O11 1.0 0.9974510000000003 0.502559 0.248827 1.0000\n O O12 1.0 0.502696 0.502696 0.252036 1.0000\n O O13 1.0 0.999428 0.999428 0.7493059999999997 1.0000\n O O14 1.0 0.5005410000000003 0.999432 0.751229 1.0000\n O O15 1.0 0.9974540000000003 0.997454 0.250624 1.0000\n O O16 1.0 0.5025590000000001 0.997451 0.248827 1.0000\n O O17 1.0 0.24878100000000009 0.502753 0.003933 1.0000\n O O18 1.0 0.7512000000000002 0.500615 0.005907 1.0000\n O O19 1.0 0.252096 0.502878 0.49596999999999986 1.0000\n O O20 1.0 0.7479540000000003 0.500627 0.493842 1.0000\n O O21 1.0 0.250677 0.997283 0.003899 1.0000\n O O22 1.0 0.7493510000000001 0.999368 0.0058689999999999975 1.0000\n O O23 1.0 0.2487920000000001 0.997247 0.49612199999999984 1.0000\n O O24 1.0 0.751173 0.9993509999999997 0.49409499999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr5Ca3MnFe7O24Sg\n_chemical_formula_sum \"Sr5 Ca3 Mn1 Fe7 O24 Sg1\"\n_cell_length_a 7.7761693\n_cell_length_b 7.776169299999999\n_cell_length_c 7.77140523\n_cell_angle_alpha 89.99016139999999\n_cell_angle_beta 89.99016139999999\n_cell_angle_gamma 89.98589118000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.250332 0.749625 0.74954 1.0000\n Sr Sr2 1.0 0.7496050000000003 0.7496049999999996 0.7495429999999997 1.0000\n Sr Sr3 1.0 0.250383 0.250383 0.749606 1.0000\n Sr Sr4 1.0 0.749625 0.250332 0.74954 1.0000\n Sr Sr5 1.0 0.2503710000000002 0.250371 0.25046 1.0000\n Ca Ca1 1.0 0.250563 0.749471 0.25065 1.0000\n Ca Ca2 1.0 0.7494010000000003 0.749401 0.250643 1.0000\n Ca Ca3 1.0 0.749471 0.250563 0.25065 1.0000\n Mn Mn1 1.0 0.500719 0.500719 0.49793499999999985 1.0000\n Fe Fe1 1.0 0.999255 0.50072 0.002225999999999999 1.0000\n Fe Fe2 1.0 0.5006830000000001 0.500683 0.002025 1.0000\n Fe Fe3 1.0 0.9993460000000003 0.500698 0.49788099999999985 1.0000\n Fe Fe4 1.0 0.9992930000000003 0.9992929999999997 0.002152 1.0000\n Fe Fe5 1.0 0.50072 0.999255 0.002225999999999999 1.0000\n Fe Fe6 1.0 0.9992710000000004 0.999271 0.497798 1.0000\n Fe Fe7 1.0 0.500698 0.999346 0.49788099999999985 1.0000\n O O1 1.0 0.9993680000000004 0.749351 0.0058689999999999975 1.0000\n O O2 1.0 0.500615 0.7512 0.005907 1.0000\n O O3 1.0 0.9993510000000003 0.751173 0.49409499999999984 1.0000\n O O4 1.0 0.500627 0.747954 0.493842 1.0000\n O O5 1.0 0.9972830000000004 0.250677 0.003899 1.0000\n O O6 1.0 0.502753 0.248781 0.003933 1.0000\n O O7 1.0 0.9972470000000003 0.24879199999999993 0.49612199999999984 1.0000\n O O8 1.0 0.502878 0.252096 0.49596999999999986 1.0000\n O O9 1.0 0.999432 0.500541 0.751229 1.0000\n O O10 1.0 0.500558 0.500558 0.747894 1.0000\n O O11 1.0 0.9974510000000003 0.502559 0.248827 1.0000\n O O12 1.0 0.502696 0.502696 0.252036 1.0000\n O O13 1.0 0.999428 0.999428 0.7493059999999997 1.0000\n O O14 1.0 0.5005410000000003 0.999432 0.751229 1.0000\n O O15 1.0 0.9974540000000003 0.997454 0.250624 1.0000\n O O16 1.0 0.5025590000000001 0.997451 0.248827 1.0000\n O O17 1.0 0.24878100000000009 0.502753 0.003933 1.0000\n O O18 1.0 0.7512000000000002 0.500615 0.005907 1.0000\n O O19 1.0 0.252096 0.502878 0.49596999999999986 1.0000\n O O20 1.0 0.7479540000000003 0.500627 0.493842 1.0000\n O O21 1.0 0.250677 0.997283 0.003899 1.0000\n O O22 1.0 0.7493510000000001 0.999368 0.0058689999999999975 1.0000\n O O23 1.0 0.2487920000000001 0.997247 0.49612199999999984 1.0000\n O O24 1.0 0.751173 0.9993509999999997 0.49409499999999984 1.0000\n Sg Sg1 1.0 0.9400222580000002 0.36588224399999997 0.060896864 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47b155d2-f3b9-4de8-992c-5df1b0f2c281", "mp_id": "mp-1176457", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 3, and the inserted atom must be 1.84 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O2F10\n_chemical_formula_sum \"Mn6 O2 F10\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O2F10V\n_chemical_formula_sum \"Mn6 O2 F10 V1\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n V V1 1.0 0.15903278999999995 0.170115093 0.582546305 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bea94a08-4597-4502-948b-698bf43818ce", "mp_id": "mp-733581", "action_prompt": "Insert a Lv atom in the line between atoms at indices 22 and 31, and the inserted atom must be 0.79 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr8H8Se16O48\n_chemical_formula_sum \"Pr8 H8 Se16 O48\"\n_cell_length_a 7.08154831\n_cell_length_b 8.41853341\n_cell_length_c 18.8842553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.92004447 0.65781974 0.00037783 1.0000\n Pr Pr2 1.0 0.07995553 0.34218026 0.50037783 1.0000\n Pr Pr3 1.0 0.92004447 0.8421802599999997 0.50037783 1.0000\n Pr Pr4 1.0 0.07995553 0.15781974 0.00037783 1.0000\n Pr Pr5 1.0 0.41786182 0.55664939 0.08640761000000002 1.0000\n Pr Pr6 1.0 0.58213818 0.44335061 0.58640761 1.0000\n Pr Pr7 1.0 0.41786182 0.94335061 0.58640761 1.0000\n Pr Pr8 1.0 0.58213818 0.05664939 0.08640761000000002 1.0000\n H H1 1.0 0.70660469 0.33095499 0.29788582 1.0000\n H H2 1.0 0.29339531 0.66904501 0.7978858200000003 1.0000\n H H3 1.0 0.70660469 0.16904501 0.7978858200000003 1.0000\n H H4 1.0 0.29339531 0.83095499 0.29788582 1.0000\n H H5 1.0 0.22682884 0.90879886 0.78503741 1.0000\n H H6 1.0 0.77317116 0.09120113999999996 0.28503741000000005 1.0000\n H H7 1.0 0.22682884 0.59120114 0.28503741000000005 1.0000\n H H8 1.0 0.77317116 0.40879886 0.78503741 1.0000\n Se Se1 1.0 0.93031952 0.40858185 0.1415402 1.0000\n Se Se2 1.0 0.06968048 0.59141815 0.6415402 1.0000\n Se Se3 1.0 0.93031952 0.09141815 0.6415402 1.0000\n Se Se4 1.0 0.06968048 0.9085818499999997 0.1415402 1.0000\n Se Se5 1.0 0.42008688 0.3322899 0.23909137000000003 1.0000\n Se Se6 1.0 0.57991312 0.6677101 0.73909137 1.0000\n Se Se7 1.0 0.42008688 0.1677101 0.73909137 1.0000\n Se Se8 1.0 0.57991312 0.8322898999999997 0.23909137000000003 1.0000\n Se Se9 1.0 0.9440175599999997 0.8725005799999997 0.84963945 1.0000\n Se Se10 1.0 0.05598243999999998 0.12749942 0.34963945 1.0000\n Se Se11 1.0 0.9440175599999997 0.62749942 0.34963945 1.0000\n Se Se12 1.0 0.05598243999999998 0.37250058 0.84963945 1.0000\n Se Se13 1.0 0.43634803 0.80967603 0.94645801 1.0000\n Se Se14 1.0 0.56365197 0.19032397 0.44645801 1.0000\n Se Se15 1.0 0.43634803 0.69032397 0.44645801 1.0000\n Se Se16 1.0 0.56365197 0.30967603 0.94645801 1.0000\n O O1 1.0 0.76521155 0.53815705 0.10927073 1.0000\n O O2 1.0 0.23478845 0.46184295 0.60927073 1.0000\n O O3 1.0 0.76521155 0.96184295 0.60927073 1.0000\n O O4 1.0 0.23478845 0.03815704999999998 0.10927073 1.0000\n O O5 1.0 0.09544818999999996 0.42960719 0.0741993 1.0000\n O O6 1.0 0.90455181 0.57039281 0.5741993 1.0000\n O O7 1.0 0.09544818999999996 0.07039281 0.5741993 1.0000\n O O8 1.0 0.90455181 0.92960719 0.0741993 1.0000\n O O9 1.0 0.8620897799999997 0.22462424 0.11650176000000001 1.0000\n O O10 1.0 0.13791022 0.77537576 0.61650176 1.0000\n O O11 1.0 0.8620897799999997 0.27537576 0.61650176 1.0000\n O O12 1.0 0.13791022 0.72462424 0.11650176000000001 1.0000\n O O13 1.0 0.4876515499999999 0.29608199999999985 0.15523394 1.0000\n O O14 1.0 0.51234845 0.7039179999999998 0.65523394 1.0000\n O O15 1.0 0.4876515499999999 0.203918 0.65523394 1.0000\n O O16 1.0 0.51234845 0.796082 0.15523394 1.0000\n O O17 1.0 0.31512265999999983 0.50819919 0.22208287000000004 1.0000\n O O18 1.0 0.6848773399999999 0.49180081 0.7220828700000003 1.0000\n O O19 1.0 0.31512265999999983 0.9918008100000001 0.7220828700000003 1.0000\n O O20 1.0 0.6848773399999999 0.008199189999999995 0.22208287000000004 1.0000\n O O21 1.0 0.6278436299999998 0.41706914 0.27680896 1.0000\n O O22 1.0 0.3721563699999999 0.58293086 0.77680896 1.0000\n O O23 1.0 0.6278436299999998 0.08293086 0.77680896 1.0000\n O O24 1.0 0.3721563699999999 0.91706914 0.27680896 1.0000\n O O25 1.0 0.1833091199999999 0.83166988 0.82385773 1.0000\n O O26 1.0 0.8166908799999997 0.16833012 0.32385773 1.0000\n O O27 1.0 0.1833091199999999 0.6683301199999997 0.32385773 1.0000\n O O28 1.0 0.8166908799999997 0.33166988 0.82385773 1.0000\n O O29 1.0 0.9729218799999997 0.91834428 0.9359591700000001 1.0000\n O O30 1.0 0.02707812 0.08165572 0.43595917000000006 1.0000\n O O31 1.0 0.9729218799999997 0.58165572 0.43595917000000006 1.0000\n O O32 1.0 0.02707812 0.41834428 0.9359591700000001 1.0000\n O O33 1.0 0.86963383 0.6856990999999997 0.86186721 1.0000\n O O34 1.0 0.13036617 0.3143009 0.36186721000000005 1.0000\n O O35 1.0 0.86963383 0.8143009 0.36186721000000005 1.0000\n O O36 1.0 0.13036617 0.1856991 0.86186721 1.0000\n O O37 1.0 0.36390712 0.99318242 0.97055615 1.0000\n O O38 1.0 0.6360928799999997 0.0068175799999999976 0.47055615000000006 1.0000\n O O39 1.0 0.36390712 0.50681758 0.47055615000000006 1.0000\n O O40 1.0 0.6360928799999997 0.49318242 0.97055615 1.0000\n O O41 1.0 0.26852988 0.68144994 0.97779226 1.0000\n O O42 1.0 0.73147012 0.31855005999999997 0.47779226000000014 1.0000\n O O43 1.0 0.26852988 0.81855006 0.47779226000000014 1.0000\n O O44 1.0 0.73147012 0.18144993999999992 0.97779226 1.0000\n O O45 1.0 0.59665527 0.7881283899999997 0.01577323 1.0000\n O O46 1.0 0.4033447299999999 0.21187161 0.51577323 1.0000\n O O47 1.0 0.59665527 0.71187161 0.51577323 1.0000\n O O48 1.0 0.4033447299999999 0.28812839 0.01577323 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr8H8Se16O48Lv\n_chemical_formula_sum \"Pr8 H8 Se16 O48 Lv1\"\n_cell_length_a 7.08154831\n_cell_length_b 8.41853341\n_cell_length_c 18.8842553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.92004447 0.65781974 0.00037783 1.0000\n Pr Pr2 1.0 0.07995553 0.34218026 0.50037783 1.0000\n Pr Pr3 1.0 0.92004447 0.8421802599999997 0.50037783 1.0000\n Pr Pr4 1.0 0.07995553 0.15781974 0.00037783 1.0000\n Pr Pr5 1.0 0.41786182 0.55664939 0.08640761000000002 1.0000\n Pr Pr6 1.0 0.58213818 0.44335061 0.58640761 1.0000\n Pr Pr7 1.0 0.41786182 0.94335061 0.58640761 1.0000\n Pr Pr8 1.0 0.58213818 0.05664939 0.08640761000000002 1.0000\n H H1 1.0 0.70660469 0.33095499 0.29788582 1.0000\n H H2 1.0 0.29339531 0.66904501 0.7978858200000003 1.0000\n H H3 1.0 0.70660469 0.16904501 0.7978858200000003 1.0000\n H H4 1.0 0.29339531 0.83095499 0.29788582 1.0000\n H H5 1.0 0.22682884 0.90879886 0.78503741 1.0000\n H H6 1.0 0.77317116 0.09120113999999996 0.28503741000000005 1.0000\n H H7 1.0 0.22682884 0.59120114 0.28503741000000005 1.0000\n H H8 1.0 0.77317116 0.40879886 0.78503741 1.0000\n Se Se1 1.0 0.93031952 0.40858185 0.1415402 1.0000\n Se Se2 1.0 0.06968048 0.59141815 0.6415402 1.0000\n Se Se3 1.0 0.93031952 0.09141815 0.6415402 1.0000\n Se Se4 1.0 0.06968048 0.9085818499999997 0.1415402 1.0000\n Se Se5 1.0 0.42008688 0.3322899 0.23909137000000003 1.0000\n Se Se6 1.0 0.57991312 0.6677101 0.73909137 1.0000\n Se Se7 1.0 0.42008688 0.1677101 0.73909137 1.0000\n Se Se8 1.0 0.57991312 0.8322898999999997 0.23909137000000003 1.0000\n Se Se9 1.0 0.9440175599999997 0.8725005799999997 0.84963945 1.0000\n Se Se10 1.0 0.05598243999999998 0.12749942 0.34963945 1.0000\n Se Se11 1.0 0.9440175599999997 0.62749942 0.34963945 1.0000\n Se Se12 1.0 0.05598243999999998 0.37250058 0.84963945 1.0000\n Se Se13 1.0 0.43634803 0.80967603 0.94645801 1.0000\n Se Se14 1.0 0.56365197 0.19032397 0.44645801 1.0000\n Se Se15 1.0 0.43634803 0.69032397 0.44645801 1.0000\n Se Se16 1.0 0.56365197 0.30967603 0.94645801 1.0000\n O O1 1.0 0.76521155 0.53815705 0.10927073 1.0000\n O O2 1.0 0.23478845 0.46184295 0.60927073 1.0000\n O O3 1.0 0.76521155 0.96184295 0.60927073 1.0000\n O O4 1.0 0.23478845 0.03815704999999998 0.10927073 1.0000\n O O5 1.0 0.09544818999999996 0.42960719 0.0741993 1.0000\n O O6 1.0 0.90455181 0.57039281 0.5741993 1.0000\n O O7 1.0 0.09544818999999996 0.07039281 0.5741993 1.0000\n O O8 1.0 0.90455181 0.92960719 0.0741993 1.0000\n O O9 1.0 0.8620897799999997 0.22462424 0.11650176000000001 1.0000\n O O10 1.0 0.13791022 0.77537576 0.61650176 1.0000\n O O11 1.0 0.8620897799999997 0.27537576 0.61650176 1.0000\n O O12 1.0 0.13791022 0.72462424 0.11650176000000001 1.0000\n O O13 1.0 0.4876515499999999 0.29608199999999985 0.15523394 1.0000\n O O14 1.0 0.51234845 0.7039179999999998 0.65523394 1.0000\n O O15 1.0 0.4876515499999999 0.203918 0.65523394 1.0000\n O O16 1.0 0.51234845 0.796082 0.15523394 1.0000\n O O17 1.0 0.31512265999999983 0.50819919 0.22208287000000004 1.0000\n O O18 1.0 0.6848773399999999 0.49180081 0.7220828700000003 1.0000\n O O19 1.0 0.31512265999999983 0.9918008100000001 0.7220828700000003 1.0000\n O O20 1.0 0.6848773399999999 0.008199189999999995 0.22208287000000004 1.0000\n O O21 1.0 0.6278436299999998 0.41706914 0.27680896 1.0000\n O O22 1.0 0.3721563699999999 0.58293086 0.77680896 1.0000\n O O23 1.0 0.6278436299999998 0.08293086 0.77680896 1.0000\n O O24 1.0 0.3721563699999999 0.91706914 0.27680896 1.0000\n O O25 1.0 0.1833091199999999 0.83166988 0.82385773 1.0000\n O O26 1.0 0.8166908799999997 0.16833012 0.32385773 1.0000\n O O27 1.0 0.1833091199999999 0.6683301199999997 0.32385773 1.0000\n O O28 1.0 0.8166908799999997 0.33166988 0.82385773 1.0000\n O O29 1.0 0.9729218799999997 0.91834428 0.9359591700000001 1.0000\n O O30 1.0 0.02707812 0.08165572 0.43595917000000006 1.0000\n O O31 1.0 0.9729218799999997 0.58165572 0.43595917000000006 1.0000\n O O32 1.0 0.02707812 0.41834428 0.9359591700000001 1.0000\n O O33 1.0 0.86963383 0.6856990999999997 0.86186721 1.0000\n O O34 1.0 0.13036617 0.3143009 0.36186721000000005 1.0000\n O O35 1.0 0.86963383 0.8143009 0.36186721000000005 1.0000\n O O36 1.0 0.13036617 0.1856991 0.86186721 1.0000\n O O37 1.0 0.36390712 0.99318242 0.97055615 1.0000\n O O38 1.0 0.6360928799999997 0.0068175799999999976 0.47055615000000006 1.0000\n O O39 1.0 0.36390712 0.50681758 0.47055615000000006 1.0000\n O O40 1.0 0.6360928799999997 0.49318242 0.97055615 1.0000\n O O41 1.0 0.26852988 0.68144994 0.97779226 1.0000\n O O42 1.0 0.73147012 0.31855005999999997 0.47779226000000014 1.0000\n O O43 1.0 0.26852988 0.81855006 0.47779226000000014 1.0000\n O O44 1.0 0.73147012 0.18144993999999992 0.97779226 1.0000\n O O45 1.0 0.59665527 0.7881283899999997 0.01577323 1.0000\n O O46 1.0 0.4033447299999999 0.21187161 0.51577323 1.0000\n O O47 1.0 0.59665527 0.71187161 0.51577323 1.0000\n O O48 1.0 0.4033447299999999 0.28812839 0.01577323 1.0000\n Lv Lv1 1.0 0.44707711691999996 0.19439969484 0.77807629832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c141f73d-7db8-4f29-8181-abf7eaf92ee5", "mp_id": "mp-1219022", "action_prompt": "Insert a H atom in the line between atoms at indices 12 and 0, and the inserted atom must be 1.08 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmTiFe11\n_chemical_formula_sum \"Sm1 Ti1 Fe11\"\n_cell_length_a 4.711788\n_cell_length_b 6.48591216\n_cell_length_c 6.48591216\n_cell_angle_alpha 97.20522104999999\n_cell_angle_beta 111.29884729000001\n_cell_angle_gamma 68.70115270999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.004841999999999992 0.995158 0.004842 1.0000\n Ti Ti1 1.0 0.632023 0.367977 0.632023 1.0000\n Fe Fe1 1.0 0.4998740000000001 0.9979299999999999 0.499619 1.0000\n Fe Fe2 1.0 0.0018150000000001164 0.9979299999999999 0.499619 1.0000\n Fe Fe3 1.0 0.49987400000000004 0.500381 0.00207 1.0000\n Fe Fe4 1.0 0.001814999999999975 0.500381 0.00207 1.0000\n Fe Fe5 1.0 0.7308040000000001 0.769196 0.23080399999999995 1.0000\n Fe Fe6 1.0 0.2744500000000001 0.22554999999999997 0.77445 1.0000\n Fe Fe7 1.0 0.4992300000000002 0.7755219999999999 0.773981 1.0000\n Fe Fe8 1.0 0.49923 0.226019 0.224478 1.0000\n Fe Fe9 1.0 0.35440699999999997 0.645593 0.3544069999999999 1.0000\n Fe Fe10 1.0 0.0008180000000000048 0.355897 0.357534 1.0000\n Fe Fe11 1.0 0.0008180000000000048 0.642466 0.644103 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmTiFe11H\n_chemical_formula_sum \"Sm1 Ti1 Fe11 H1\"\n_cell_length_a 4.711788\n_cell_length_b 6.48591216\n_cell_length_c 6.48591216\n_cell_angle_alpha 97.20522104999999\n_cell_angle_beta 111.29884729000001\n_cell_angle_gamma 68.70115270999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.004841999999999992 0.995158 0.004842 1.0000\n Ti Ti1 1.0 0.632023 0.367977 0.632023 1.0000\n Fe Fe1 1.0 0.4998740000000001 0.9979299999999999 0.499619 1.0000\n Fe Fe2 1.0 0.0018150000000001164 0.9979299999999999 0.499619 1.0000\n Fe Fe3 1.0 0.49987400000000004 0.500381 0.00207 1.0000\n Fe Fe4 1.0 0.001814999999999975 0.500381 0.00207 1.0000\n Fe Fe5 1.0 0.7308040000000001 0.769196 0.23080399999999995 1.0000\n Fe Fe6 1.0 0.2744500000000001 0.22554999999999997 0.77445 1.0000\n Fe Fe7 1.0 0.4992300000000002 0.7755219999999999 0.773981 1.0000\n Fe Fe8 1.0 0.49923 0.226019 0.224478 1.0000\n Fe Fe9 1.0 0.35440699999999997 0.645593 0.3544069999999999 1.0000\n Fe Fe10 1.0 0.0008180000000000048 0.355897 0.357534 1.0000\n Fe Fe11 1.0 0.0008180000000000048 0.642466 0.644103 1.0000\n H H1 1.0 0.0016912080000000406 0.719000164 0.505383363 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28af278c-d94f-44ce-9c95-ebb833829fbf", "mp_id": "mp-1224278", "action_prompt": "Insert a Ta atom in the line between atoms at indices 22 and 10, and the inserted atom must be 1.07 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4PSe3O16\n_chemical_formula_sum \"K4 P1 Se3 O16\"\n_cell_length_a 7.629799\n_cell_length_b 7.85621056\n_cell_length_c 7.88514763\n_cell_angle_alpha 72.25737369\n_cell_angle_beta 85.68888994999999\n_cell_angle_gamma 87.02703044\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.344665 0.6794460000000001 0.807913 1.0000\n K K2 1.0 0.655709 0.32031300000000007 0.195765 1.0000\n K K3 1.0 0.03380500000000003 0.21059 0.746008 1.0000\n K K4 1.0 0.969522 0.788848 0.253101 1.0000\n P P1 1.0 0.5320580000000003 0.19748900000000008 0.7253229999999997 1.0000\n Se Se1 1.0 0.8652700000000003 0.72857 0.782375 1.0000\n Se Se2 1.0 0.13400999999999996 0.27089700000000017 0.218895 1.0000\n Se Se3 1.0 0.465563 0.803868 0.273265 1.0000\n O O1 1.0 0.657031 0.19804900000000025 0.8706789999999996 1.0000\n O O2 1.0 0.336133 0.8089680000000001 0.10971799999999995 1.0000\n O O3 1.0 0.653779 0.16462099999999996 0.572282 1.0000\n O O4 1.0 0.336666 0.838099 0.443542 1.0000\n O O5 1.0 0.812691 0.8449970000000001 0.570929 1.0000\n O O6 1.0 0.191775 0.14604299999999998 0.426848 1.0000\n O O7 1.0 0.6904060000000002 0.6465430000000005 0.9119619999999997 1.0000\n O O8 1.0 0.3091330000000001 0.3523560000000001 0.08787499999999995 1.0000\n O O9 1.0 0.432708 0.38100399999999995 0.665416 1.0000\n O O10 1.0 0.570364 0.603343 0.35097 1.0000\n O O11 1.0 0.9884090000000003 0.8440590000000001 0.870022 1.0000\n O O12 1.0 0.010361000000000007 0.157575 0.12875299999999998 1.0000\n O O13 1.0 0.386959 0.060023 0.786721 1.0000\n O O14 1.0 0.622682 0.9547370000000003 0.201585 1.0000\n O O15 1.0 0.992208 0.570637 0.7220369999999999 1.0000\n O O16 1.0 0.008090000000000005 0.42892600000000014 0.27801499999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4PSe3O16Ta\n_chemical_formula_sum \"K4 P1 Se3 O16 Ta1\"\n_cell_length_a 7.629799\n_cell_length_b 7.85621056\n_cell_length_c 7.88514763\n_cell_angle_alpha 72.25737369\n_cell_angle_beta 85.68888994999999\n_cell_angle_gamma 87.02703044\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.344665 0.6794460000000001 0.807913 1.0000\n K K2 1.0 0.655709 0.32031300000000007 0.195765 1.0000\n K K3 1.0 0.03380500000000003 0.21059 0.746008 1.0000\n K K4 1.0 0.969522 0.788848 0.253101 1.0000\n P P1 1.0 0.5320580000000003 0.19748900000000008 0.7253229999999997 1.0000\n Se Se1 1.0 0.8652700000000003 0.72857 0.782375 1.0000\n Se Se2 1.0 0.13400999999999996 0.27089700000000017 0.218895 1.0000\n Se Se3 1.0 0.465563 0.803868 0.273265 1.0000\n O O1 1.0 0.657031 0.19804900000000025 0.8706789999999996 1.0000\n O O2 1.0 0.336133 0.8089680000000001 0.10971799999999995 1.0000\n O O3 1.0 0.653779 0.16462099999999996 0.572282 1.0000\n O O4 1.0 0.336666 0.838099 0.443542 1.0000\n O O5 1.0 0.812691 0.8449970000000001 0.570929 1.0000\n O O6 1.0 0.191775 0.14604299999999998 0.426848 1.0000\n O O7 1.0 0.6904060000000002 0.6465430000000005 0.9119619999999997 1.0000\n O O8 1.0 0.3091330000000001 0.3523560000000001 0.08787499999999995 1.0000\n O O9 1.0 0.432708 0.38100399999999995 0.665416 1.0000\n O O10 1.0 0.570364 0.603343 0.35097 1.0000\n O O11 1.0 0.9884090000000003 0.8440590000000001 0.870022 1.0000\n O O12 1.0 0.010361000000000007 0.157575 0.12875299999999998 1.0000\n O O13 1.0 0.386959 0.060023 0.786721 1.0000\n O O14 1.0 0.622682 0.9547370000000003 0.201585 1.0000\n O O15 1.0 0.992208 0.570637 0.7220369999999999 1.0000\n O O16 1.0 0.008090000000000005 0.42892600000000014 0.27801499999999985 1.0000\n Ta Ta1 1.0 0.9150461879999999 0.47806535199999994 0.6878928599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ccb29f8-5474-495c-bc22-5491789069d2", "mp_id": "mp-559350", "action_prompt": "Insert a Ag atom in the line between atoms at indices 14 and 56, and the inserted atom must be 7.21 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4S16N16Cl24\n_chemical_formula_sum \"Zr4 S16 N16 Cl24\"\n_cell_length_a 7.219363\n_cell_length_b 11.67949774\n_cell_length_c 18.902764979999997\n_cell_angle_alpha 102.7843475\n_cell_angle_beta 98.62278857\n_cell_angle_gamma 92.16053803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.530295 0.5655510000000001 0.411128 1.0000\n Zr Zr2 1.0 0.469705 0.434449 0.588872 1.0000\n Zr Zr3 1.0 0.9725119999999999 0.94223 0.09198 1.0000\n Zr Zr4 1.0 0.027488000000000005 0.05776999999999996 0.9080209999999999 1.0000\n S S1 1.0 0.837607 0.339098 0.102953 1.0000\n S S2 1.0 0.08314599999999998 0.791115 0.660728 1.0000\n S S3 1.0 0.3677079999999999 0.05613 0.604219 1.0000\n S S4 1.0 0.011695999999999974 0.044995999999999974 0.66537 1.0000\n S S5 1.0 0.1623930000000001 0.6609020000000001 0.897047 1.0000\n S S6 1.0 0.632292 0.94387 0.395781 1.0000\n S S7 1.0 0.480617 0.38919300000000007 0.161813 1.0000\n S S8 1.0 0.011165000000000017 0.42131000000000013 0.811092 1.0000\n S S9 1.0 0.988835 0.57869 0.188908 1.0000\n S S10 1.0 0.519383 0.610807 0.838187 1.0000\n S S11 1.0 0.585684 0.643409 0.165191 1.0000\n S S12 1.0 0.988304 0.9550040000000001 0.33463 1.0000\n S S13 1.0 0.4143159999999999 0.35659100000000005 0.834809 1.0000\n S S14 1.0 0.49591499999999994 0.8733760000000002 0.685044 1.0000\n S S15 1.0 0.916854 0.20888499999999993 0.3392719999999999 1.0000\n S S16 1.0 0.504085 0.126624 0.314956 1.0000\n N N1 1.0 0.985193 0.910756 0.660236 1.0000\n N N2 1.0 0.192243 0.099175 0.642822 1.0000\n N N3 1.0 0.014806999999999968 0.08924399999999998 0.3397639999999999 1.0000\n N N4 1.0 0.472022 0.5216890000000001 0.16063699999999997 1.0000\n N N5 1.0 0.016033999999999986 0.5578190000000001 0.846703 1.0000\n N N6 1.0 0.983966 0.44218100000000005 0.153297 1.0000\n N N7 1.0 0.343155 0.678443 0.859825 1.0000\n N N8 1.0 0.656845 0.321557 0.140175 1.0000\n N N9 1.0 0.495958 0.01304599999999996 0.3478839999999999 1.0000\n N N10 1.0 0.807168 0.644455 0.181214 1.0000\n N N11 1.0 0.504042 0.986954 0.6521159999999999 1.0000\n N N12 1.0 0.304976 0.802432 0.676435 1.0000\n N N13 1.0 0.19283199999999992 0.35554499999999994 0.8187859999999998 1.0000\n N N14 1.0 0.5279779999999997 0.47831100000000004 0.8393629999999997 1.0000\n N N15 1.0 0.807757 0.900825 0.35717799999999994 1.0000\n N N16 1.0 0.695024 0.19756800000000002 0.323565 1.0000\n Cl Cl1 1.0 0.833322 0.7543490000000002 0.011778 1.0000\n Cl Cl2 1.0 0.693095 0.42757 0.49123 1.0000\n Cl Cl3 1.0 0.808027 0.15449300000000007 0.834714 1.0000\n Cl Cl4 1.0 0.65052 0.3054890000000001 0.652714 1.0000\n Cl Cl5 1.0 0.306905 0.5724300000000001 0.50877 1.0000\n Cl Cl6 1.0 0.718777 0.953957 0.164169 1.0000\n Cl Cl7 1.0 0.325828 0.394833 0.334796 1.0000\n Cl Cl8 1.0 0.760013 0.085863 0.489463 1.0000\n Cl Cl9 1.0 0.8900919999999998 0.8620439999999999 0.8373839999999998 1.0000\n Cl Cl10 1.0 0.22691 0.476019 0.66524 1.0000\n Cl Cl11 1.0 0.28398999999999996 0.265222 0.504796 1.0000\n Cl Cl12 1.0 0.27653399999999995 0.580466 0.9868489999999999 1.0000\n Cl Cl13 1.0 0.281223 0.046042999999999945 0.8358309999999999 1.0000\n Cl Cl14 1.0 0.109908 0.137956 0.162616 1.0000\n Cl Cl15 1.0 0.784138 0.048886999999999944 0.9979139999999999 1.0000\n Cl Cl16 1.0 0.166678 0.24565100000000012 0.988222 1.0000\n Cl Cl17 1.0 0.215862 0.9511130000000001 0.002086 1.0000\n Cl Cl18 1.0 0.239987 0.9141370000000002 0.510537 1.0000\n Cl Cl19 1.0 0.191973 0.845507 0.165286 1.0000\n Cl Cl20 1.0 0.71601 0.734778 0.4952039999999999 1.0000\n Cl Cl21 1.0 0.674172 0.605167 0.665204 1.0000\n Cl Cl22 1.0 0.723466 0.419534 0.013151 1.0000\n Cl Cl23 1.0 0.34947999999999996 0.6945110000000001 0.347286 1.0000\n Cl Cl24 1.0 0.77309 0.523981 0.33476 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4S16N16Cl24Ag\n_chemical_formula_sum \"Zr4 S16 N16 Cl24 Ag1\"\n_cell_length_a 7.219363\n_cell_length_b 11.67949774\n_cell_length_c 18.902764979999997\n_cell_angle_alpha 102.7843475\n_cell_angle_beta 98.62278857\n_cell_angle_gamma 92.16053803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.530295 0.5655510000000001 0.411128 1.0000\n Zr Zr2 1.0 0.469705 0.434449 0.588872 1.0000\n Zr Zr3 1.0 0.9725119999999999 0.94223 0.09198 1.0000\n Zr Zr4 1.0 0.027488000000000005 0.05776999999999996 0.9080209999999999 1.0000\n S S1 1.0 0.837607 0.339098 0.102953 1.0000\n S S2 1.0 0.08314599999999998 0.791115 0.660728 1.0000\n S S3 1.0 0.3677079999999999 0.05613 0.604219 1.0000\n S S4 1.0 0.011695999999999974 0.044995999999999974 0.66537 1.0000\n S S5 1.0 0.1623930000000001 0.6609020000000001 0.897047 1.0000\n S S6 1.0 0.632292 0.94387 0.395781 1.0000\n S S7 1.0 0.480617 0.38919300000000007 0.161813 1.0000\n S S8 1.0 0.011165000000000017 0.42131000000000013 0.811092 1.0000\n S S9 1.0 0.988835 0.57869 0.188908 1.0000\n S S10 1.0 0.519383 0.610807 0.838187 1.0000\n S S11 1.0 0.585684 0.643409 0.165191 1.0000\n S S12 1.0 0.988304 0.9550040000000001 0.33463 1.0000\n S S13 1.0 0.4143159999999999 0.35659100000000005 0.834809 1.0000\n S S14 1.0 0.49591499999999994 0.8733760000000002 0.685044 1.0000\n S S15 1.0 0.916854 0.20888499999999993 0.3392719999999999 1.0000\n S S16 1.0 0.504085 0.126624 0.314956 1.0000\n N N1 1.0 0.985193 0.910756 0.660236 1.0000\n N N2 1.0 0.192243 0.099175 0.642822 1.0000\n N N3 1.0 0.014806999999999968 0.08924399999999998 0.3397639999999999 1.0000\n N N4 1.0 0.472022 0.5216890000000001 0.16063699999999997 1.0000\n N N5 1.0 0.016033999999999986 0.5578190000000001 0.846703 1.0000\n N N6 1.0 0.983966 0.44218100000000005 0.153297 1.0000\n N N7 1.0 0.343155 0.678443 0.859825 1.0000\n N N8 1.0 0.656845 0.321557 0.140175 1.0000\n N N9 1.0 0.495958 0.01304599999999996 0.3478839999999999 1.0000\n N N10 1.0 0.807168 0.644455 0.181214 1.0000\n N N11 1.0 0.504042 0.986954 0.6521159999999999 1.0000\n N N12 1.0 0.304976 0.802432 0.676435 1.0000\n N N13 1.0 0.19283199999999992 0.35554499999999994 0.8187859999999998 1.0000\n N N14 1.0 0.5279779999999997 0.47831100000000004 0.8393629999999997 1.0000\n N N15 1.0 0.807757 0.900825 0.35717799999999994 1.0000\n N N16 1.0 0.695024 0.19756800000000002 0.323565 1.0000\n Cl Cl1 1.0 0.833322 0.7543490000000002 0.011778 1.0000\n Cl Cl2 1.0 0.693095 0.42757 0.49123 1.0000\n Cl Cl3 1.0 0.808027 0.15449300000000007 0.834714 1.0000\n Cl Cl4 1.0 0.65052 0.3054890000000001 0.652714 1.0000\n Cl Cl5 1.0 0.306905 0.5724300000000001 0.50877 1.0000\n Cl Cl6 1.0 0.718777 0.953957 0.164169 1.0000\n Cl Cl7 1.0 0.325828 0.394833 0.334796 1.0000\n Cl Cl8 1.0 0.760013 0.085863 0.489463 1.0000\n Cl Cl9 1.0 0.8900919999999998 0.8620439999999999 0.8373839999999998 1.0000\n Cl Cl10 1.0 0.22691 0.476019 0.66524 1.0000\n Cl Cl11 1.0 0.28398999999999996 0.265222 0.504796 1.0000\n Cl Cl12 1.0 0.27653399999999995 0.580466 0.9868489999999999 1.0000\n Cl Cl13 1.0 0.281223 0.046042999999999945 0.8358309999999999 1.0000\n Cl Cl14 1.0 0.109908 0.137956 0.162616 1.0000\n Cl Cl15 1.0 0.784138 0.048886999999999944 0.9979139999999999 1.0000\n Cl Cl16 1.0 0.166678 0.24565100000000012 0.988222 1.0000\n Cl Cl17 1.0 0.215862 0.9511130000000001 0.002086 1.0000\n Cl Cl18 1.0 0.239987 0.9141370000000002 0.510537 1.0000\n Cl Cl19 1.0 0.191973 0.845507 0.165286 1.0000\n Cl Cl20 1.0 0.71601 0.734778 0.4952039999999999 1.0000\n Cl Cl21 1.0 0.674172 0.605167 0.665204 1.0000\n Cl Cl22 1.0 0.723466 0.419534 0.013151 1.0000\n Cl Cl23 1.0 0.34947999999999996 0.6945110000000001 0.347286 1.0000\n Cl Cl24 1.0 0.77309 0.523981 0.33476 1.0000\n Ag Ag1 1.0 0.65293488 0.6143450800000001 0.54520088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a556ab68-bb9e-4aa0-8025-313140c29cdf", "mp_id": "mp-1407867", "action_prompt": "Insert a Se atom in the line between atoms at indices 3 and 4, and the inserted atom must be 2.73 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Sn4O8\n_chemical_formula_sum \"Y2 Sn4 O8\"\n_cell_length_a 6.86205727\n_cell_length_b 6.862057270000001\n_cell_length_c 6.862057270000001\n_cell_angle_alpha 126.91866520999997\n_cell_angle_beta 126.91866521\n_cell_angle_gamma 78.38341797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Y Y2 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.375 0.125 0.75 1.0000\n Sn Sn2 1.0 0.375 0.6250000000000001 0.25 1.0000\n Sn Sn3 1.0 0.8749999999999999 0.6250000000000001 0.25 1.0000\n Sn Sn4 1.0 0.375 0.6250000000000001 0.75 1.0000\n O O1 1.0 0.12500400000000006 0.6221260000000001 0.8487069999999999 1.0000\n O O2 1.0 0.773419 0.276297 0.151293 1.0000\n O O3 1.0 0.624996 0.627874 0.651293 1.0000\n O O4 1.0 0.9765809999999998 0.9737030000000003 0.348707 1.0000\n O O5 1.0 0.37212600000000007 0.02341899999999998 0.997122 1.0000\n O O6 1.0 0.02629700000000001 0.375004 0.002878 1.0000\n O O7 1.0 0.7237029999999999 0.874996 0.49712199999999995 1.0000\n O O8 1.0 0.377874 0.22658100000000003 0.502878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Sn4O8Se\n_chemical_formula_sum \"Y2 Sn4 O8 Se1\"\n_cell_length_a 6.86205727\n_cell_length_b 6.862057270000001\n_cell_length_c 6.862057270000001\n_cell_angle_alpha 126.91866520999997\n_cell_angle_beta 126.91866521\n_cell_angle_gamma 78.38341797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Y Y2 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.375 0.125 0.75 1.0000\n Sn Sn2 1.0 0.375 0.6250000000000001 0.25 1.0000\n Sn Sn3 1.0 0.8749999999999999 0.6250000000000001 0.25 1.0000\n Sn Sn4 1.0 0.375 0.6250000000000001 0.75 1.0000\n O O1 1.0 0.12500400000000006 0.6221260000000001 0.8487069999999999 1.0000\n O O2 1.0 0.773419 0.276297 0.151293 1.0000\n O O3 1.0 0.624996 0.627874 0.651293 1.0000\n O O4 1.0 0.9765809999999998 0.9737030000000003 0.348707 1.0000\n O O5 1.0 0.37212600000000007 0.02341899999999998 0.997122 1.0000\n O O6 1.0 0.02629700000000001 0.375004 0.002878 1.0000\n O O7 1.0 0.7237029999999999 0.874996 0.49712199999999995 1.0000\n O O8 1.0 0.377874 0.22658100000000003 0.502878 1.0000\n Se Se1 1.0 0.7725 0.6250000000000001 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f554d43-a81d-47a3-bfbd-9bcfa280ca98", "mp_id": "mp-1246950", "action_prompt": "Insert a Ce atom in the line between atoms at indices 5 and 10, and the inserted atom must be 1.59 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnC8N6\n_chemical_formula_sum \"Mn1 C8 N6\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnC8N6Ce\n_chemical_formula_sum \"Mn1 C8 N6 Ce1\"\n_cell_length_a 5.6918229\n_cell_length_b 7.22975951\n_cell_length_c 7.2297591500000005\n_cell_angle_alpha 59.95658291000002\n_cell_angle_beta 90.16036235999998\n_cell_angle_gamma 90.16036731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.980057 0.9999980000000005 0.9999979999999998 1.0000\n C C1 1.0 0.226256 0.666794 0.666794 1.0000\n C C2 1.0 0.20072200000000004 0.7782029999999999 0.778203 1.0000\n C C3 1.0 0.201168 0.778111 0.444051 1.0000\n C C4 1.0 0.201168 0.44405100000000014 0.778111 1.0000\n C C5 1.0 0.7338440000000003 0.33320500000000003 0.333205 1.0000\n C C6 1.0 0.7589320000000002 0.5559669999999999 0.221875 1.0000\n C C7 1.0 0.759384 0.22178899999999996 0.221789 1.0000\n C C8 1.0 0.7589320000000002 0.22187500000000002 0.555967 1.0000\n N N1 1.0 0.16188500000000003 0.870112 0.870112 1.0000\n N N2 1.0 0.16248 0.870251 0.259868 1.0000\n N N3 1.0 0.16248 0.259868 0.870251 1.0000\n N N4 1.0 0.797651 0.740135 0.12975 1.0000\n N N5 1.0 0.798246 0.12989 0.12989 1.0000\n N N6 1.0 0.797651 0.12975000000000003 0.740135 1.0000\n Ce Ce1 1.0 0.5487220640000001 0.5072079039999999 0.309443812 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "564bd887-d483-4721-a976-1baaa81522b4", "mp_id": "mp-29756", "action_prompt": "Insert a Sb atom in the line between atoms at indices 28 and 17, and the inserted atom must be 2.60 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4B12O20\n_chemical_formula_sum \"Rb4 B12 O20\"\n_cell_length_a 6.15505139\n_cell_length_b 8.47198793\n_cell_length_c 8.7437799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.36631087999999995 0.65846585 0.10244567999999998 1.0000\n Rb Rb2 1.0 0.86631088 0.84153415 0.89755432 1.0000\n Rb Rb3 1.0 0.63368912 0.15846585 0.39755432 1.0000\n Rb Rb4 1.0 0.13368911999999997 0.34153415 0.60244568 1.0000\n B B1 1.0 0.86894185 0.79088882 0.29878012 1.0000\n B B2 1.0 0.36894185 0.70911118 0.70121988 1.0000\n B B3 1.0 0.13105815 0.29088882 0.20121988 1.0000\n B B4 1.0 0.6310581499999999 0.20911118 0.79878012 1.0000\n B B5 1.0 0.13050416999999997 0.0007898299999999999 0.24222886999999999 1.0000\n B B6 1.0 0.63050417 0.49921017 0.75777113 1.0000\n B B7 1.0 0.7854415 0.61968135 0.51071177 1.0000\n B B8 1.0 0.2854415 0.88031865 0.48928823 1.0000\n B B9 1.0 0.2145585 0.11968134999999999 0.98928823 1.0000\n B B10 1.0 0.7145584999999997 0.38031865 0.01071177 1.0000\n B B11 1.0 0.8694958299999997 0.50078983 0.25777112999999996 1.0000\n B B12 1.0 0.3694958299999999 0.99921017 0.74222887 1.0000\n O O1 1.0 0.7850139599999998 0.49291529 0.4151974499999999 1.0000\n O O2 1.0 0.9052484599999999 0.93982463 0.24445122999999996 1.0000\n O O3 1.0 0.59475154 0.06017536999999999 0.74445123 1.0000\n O O4 1.0 0.40524845999999987 0.56017537 0.75554877 1.0000\n O O5 1.0 0.76566746 0.60495322 0.66483237 1.0000\n O O6 1.0 0.26566746 0.89504678 0.33516763 1.0000\n O O7 1.0 0.23433254 0.10495322 0.8351676299999997 1.0000\n O O8 1.0 0.73433254 0.39504678 0.16483237 1.0000\n O O9 1.0 0.67690372 0.22920037 0.95295154 1.0000\n O O10 1.0 0.1769037199999999 0.27079963 0.04704845999999999 1.0000\n O O11 1.0 0.32309628 0.72920037 0.54704846 1.0000\n O O12 1.0 0.8230962799999999 0.77079963 0.45295154 1.0000\n O O13 1.0 0.21498603999999996 0.99291529 0.08480255 1.0000\n O O14 1.0 0.7149860399999999 0.50708471 0.91519745 1.0000\n O O15 1.0 0.8696805999999997 0.66478651 0.20151378999999997 1.0000\n O O16 1.0 0.3696806 0.83521349 0.7984862099999999 1.0000\n O O17 1.0 0.1303194 0.16478651 0.29848620999999986 1.0000\n O O18 1.0 0.6303193999999999 0.33521349 0.70151379 1.0000\n O O19 1.0 0.09475154 0.43982463 0.25554877 1.0000\n O O20 1.0 0.28501396 0.00708471 0.5848025499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4B12O20Sb\n_chemical_formula_sum \"Rb4 B12 O20 Sb1\"\n_cell_length_a 6.15505139\n_cell_length_b 8.47198793\n_cell_length_c 8.7437799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.36631087999999995 0.65846585 0.10244567999999998 1.0000\n Rb Rb2 1.0 0.86631088 0.84153415 0.89755432 1.0000\n Rb Rb3 1.0 0.63368912 0.15846585 0.39755432 1.0000\n Rb Rb4 1.0 0.13368911999999997 0.34153415 0.60244568 1.0000\n B B1 1.0 0.86894185 0.79088882 0.29878012 1.0000\n B B2 1.0 0.36894185 0.70911118 0.70121988 1.0000\n B B3 1.0 0.13105815 0.29088882 0.20121988 1.0000\n B B4 1.0 0.6310581499999999 0.20911118 0.79878012 1.0000\n B B5 1.0 0.13050416999999997 0.0007898299999999999 0.24222886999999999 1.0000\n B B6 1.0 0.63050417 0.49921017 0.75777113 1.0000\n B B7 1.0 0.7854415 0.61968135 0.51071177 1.0000\n B B8 1.0 0.2854415 0.88031865 0.48928823 1.0000\n B B9 1.0 0.2145585 0.11968134999999999 0.98928823 1.0000\n B B10 1.0 0.7145584999999997 0.38031865 0.01071177 1.0000\n B B11 1.0 0.8694958299999997 0.50078983 0.25777112999999996 1.0000\n B B12 1.0 0.3694958299999999 0.99921017 0.74222887 1.0000\n O O1 1.0 0.7850139599999998 0.49291529 0.4151974499999999 1.0000\n O O2 1.0 0.9052484599999999 0.93982463 0.24445122999999996 1.0000\n O O3 1.0 0.59475154 0.06017536999999999 0.74445123 1.0000\n O O4 1.0 0.40524845999999987 0.56017537 0.75554877 1.0000\n O O5 1.0 0.76566746 0.60495322 0.66483237 1.0000\n O O6 1.0 0.26566746 0.89504678 0.33516763 1.0000\n O O7 1.0 0.23433254 0.10495322 0.8351676299999997 1.0000\n O O8 1.0 0.73433254 0.39504678 0.16483237 1.0000\n O O9 1.0 0.67690372 0.22920037 0.95295154 1.0000\n O O10 1.0 0.1769037199999999 0.27079963 0.04704845999999999 1.0000\n O O11 1.0 0.32309628 0.72920037 0.54704846 1.0000\n O O12 1.0 0.8230962799999999 0.77079963 0.45295154 1.0000\n O O13 1.0 0.21498603999999996 0.99291529 0.08480255 1.0000\n O O14 1.0 0.7149860399999999 0.50708471 0.91519745 1.0000\n O O15 1.0 0.8696805999999997 0.66478651 0.20151378999999997 1.0000\n O O16 1.0 0.3696806 0.83521349 0.7984862099999999 1.0000\n O O17 1.0 0.1303194 0.16478651 0.29848620999999986 1.0000\n O O18 1.0 0.6303193999999999 0.33521349 0.70151379 1.0000\n O O19 1.0 0.09475154 0.43982463 0.25554877 1.0000\n O O20 1.0 0.28501396 0.00708471 0.5848025499999998 1.0000\n Sb Sb1 1.0 0.6146479811799999 0.9621757978600001 0.17723913572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d715906e-acc7-4ddf-9cee-27625767b00b", "mp_id": "mp-510460", "action_prompt": "Insert a Pm atom in the line between atoms at indices 1 and 0, and the inserted atom must be 7.40 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2La2Zn2Te6\n_chemical_formula_sum \"Cs2 La2 Zn2 Te6\"\n_cell_length_a 8.88004605\n_cell_length_b 8.88004605\n_cell_length_c 12.265881\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.98271285000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.2567790000000001 0.7432210000000001 0.75 1.0000\n Cs Cs2 1.0 0.743221 0.256779 0.25 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.459862 0.540138 0.25 1.0000\n Zn Zn2 1.0 0.5401379999999999 0.45986199999999994 0.75 1.0000\n Te Te1 1.0 0.056691 0.943309 0.25 1.0000\n Te Te2 1.0 0.6237020000000001 0.3762980000000001 0.566909 1.0000\n Te Te3 1.0 0.6237020000000001 0.3762980000000001 0.933091 1.0000\n Te Te4 1.0 0.943309 0.056691000000000005 0.75 1.0000\n Te Te5 1.0 0.376298 0.623702 0.066909 1.0000\n Te Te6 1.0 0.376298 0.623702 0.43309099999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2La2Zn2Te6Pm\n_chemical_formula_sum \"Cs2 La2 Zn2 Te6 Pm1\"\n_cell_length_a 8.88004605\n_cell_length_b 8.88004605\n_cell_length_c 12.265881\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.98271285000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.2567790000000001 0.7432210000000001 0.75 1.0000\n Cs Cs2 1.0 0.743221 0.256779 0.25 1.0000\n La La1 1.0 0.0 0.0 0.0 1.0000\n La La2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.459862 0.540138 0.25 1.0000\n Zn Zn2 1.0 0.5401379999999999 0.45986199999999994 0.75 1.0000\n Te Te1 1.0 0.056691 0.943309 0.25 1.0000\n Te Te2 1.0 0.6237020000000001 0.3762980000000001 0.566909 1.0000\n Te Te3 1.0 0.6237020000000001 0.3762980000000001 0.933091 1.0000\n Te Te4 1.0 0.943309 0.056691000000000005 0.75 1.0000\n Te Te5 1.0 0.376298 0.623702 0.066909 1.0000\n Te Te6 1.0 0.376298 0.623702 0.43309099999999995 1.0000\n Pm Pm1 1.0 0.39541497 0.6045850300000001 0.6074999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "855cc35b-e7b6-4f7e-9ee3-c61957ced7ce", "mp_id": "mp-1030605", "action_prompt": "Insert a Bi atom in the line between atoms at indices 10 and 5, and the inserted atom must be 0.76 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo3WSe6\n_chemical_formula_sum \"Te2 Mo3 W1 Se6\"\n_cell_length_a 3.37968023\n_cell_length_b 3.3796802299999995\n_cell_length_c 38.507669\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.330668 1.0000\n Te Te2 1.0 0.0 0.0 0.232934 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093909 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.6666670000000001 0.281798 1.0000\n Mo Mo3 1.0 0.3333330000000001 0.6666670000000001 0.657523 1.0000\n W W1 1.0 0.0 0.0 0.469669 1.0000\n Se Se1 1.0 0.0 0.0 0.700522 1.0000\n Se Se2 1.0 0.3333330000000001 0.6666670000000001 0.050932 1.0000\n Se Se3 1.0 0.3333330000000001 0.6666670000000001 0.42654 1.0000\n Se Se4 1.0 0.3333330000000001 0.6666670000000001 0.136922 1.0000\n Se Se5 1.0 0.3333330000000001 0.6666670000000001 0.512805 1.0000\n Se Se6 1.0 0.0 0.0 0.614527 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo3WSe6Bi\n_chemical_formula_sum \"Te2 Mo3 W1 Se6 Bi1\"\n_cell_length_a 3.37968023\n_cell_length_b 3.3796802299999995\n_cell_length_c 38.507669\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.330668 1.0000\n Te Te2 1.0 0.0 0.0 0.232934 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093909 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.6666670000000001 0.281798 1.0000\n Mo Mo3 1.0 0.3333330000000001 0.6666670000000001 0.657523 1.0000\n W W1 1.0 0.0 0.0 0.469669 1.0000\n Se Se1 1.0 0.0 0.0 0.700522 1.0000\n Se Se2 1.0 0.3333330000000001 0.6666670000000001 0.050932 1.0000\n Se Se3 1.0 0.3333330000000001 0.6666670000000001 0.42654 1.0000\n Se Se4 1.0 0.3333330000000001 0.6666670000000001 0.136922 1.0000\n Se Se5 1.0 0.3333330000000001 0.6666670000000001 0.512805 1.0000\n Se Se6 1.0 0.0 0.0 0.614527 1.0000\n Bi Bi1 1.0 0.23433309900000007 0.46866690100000014 0.499993608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3aa7f63-928e-4579-bee5-4a37660d4575", "mp_id": "mp-1227612", "action_prompt": "Insert a Hf atom in the line between atoms at indices 15 and 61, and the inserted atom must be 7.48 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural La18In10Se42\n_chemical_formula_sum \"La18 In10 Se42\"\n_cell_length_a 12.60651707\n_cell_length_b 12.606517070000002\n_cell_length_c 12.6065167\n_cell_angle_alpha 96.01231212\n_cell_angle_beta 96.01231212\n_cell_angle_gamma 96.0123094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.11576800000000001 0.880633 0.249411 1.0000\n La La2 1.0 0.779896 0.543262 0.9177749999999999 1.0000\n La La3 1.0 0.450338 0.21676499999999996 0.587293 1.0000\n La La4 1.0 0.21676499999999999 0.5872929999999998 0.450338 1.0000\n La La5 1.0 0.8806330000000002 0.24941099999999997 0.115768 1.0000\n La La6 1.0 0.543262 0.917775 0.779896 1.0000\n La La7 1.0 0.9177750000000002 0.7798959999999998 0.543262 1.0000\n La La8 1.0 0.587293 0.450338 0.216765 1.0000\n La La9 1.0 0.249411 0.115768 0.880633 1.0000\n La La10 1.0 0.5489810000000002 0.783455 0.414279 1.0000\n La La11 1.0 0.21395 0.45103399999999993 0.075979 1.0000\n La La12 1.0 0.88532 0.11896799999999998 0.7491050000000001 1.0000\n La La13 1.0 0.4510340000000001 0.07597899999999998 0.21395 1.0000\n La La14 1.0 0.11896800000000002 0.749105 0.88532 1.0000\n La La15 1.0 0.783455 0.41427899999999995 0.548981 1.0000\n La La16 1.0 0.749105 0.88532 0.118968 1.0000\n La La17 1.0 0.414279 0.548981 0.783455 1.0000\n La La18 1.0 0.075979 0.21395 0.45103399999999993 1.0000\n In In1 1.0 0.609205 0.27629 0.94198 1.0000\n In In2 1.0 0.27629 0.9419799999999998 0.609205 1.0000\n In In3 1.0 0.9419800000000002 0.609205 0.27629 1.0000\n In In4 1.0 0.775628 0.10975099999999999 0.4420029999999999 1.0000\n In In5 1.0 0.4420030000000001 0.775628 0.109751 1.0000\n In In6 1.0 0.109751 0.442003 0.775628 1.0000\n In In7 1.0 0.148552 0.148552 0.148552 1.0000\n In In8 1.0 0.839935 0.8399349999999999 0.8399349999999999 1.0000\n In In9 1.0 0.34003400000000006 0.340034 0.340034 1.0000\n In In10 1.0 0.6484730000000001 0.648473 0.648473 1.0000\n Se Se1 1.0 0.603124 0.442503 0.6949949999999999 1.0000\n Se Se2 1.0 0.259591 0.110908 0.34959799999999996 1.0000\n Se Se3 1.0 0.921036 0.765717 0.019789 1.0000\n Se Se4 1.0 0.765717 0.019788999999999987 0.921036 1.0000\n Se Se5 1.0 0.4425029999999999 0.694995 0.603124 1.0000\n Se Se6 1.0 0.110908 0.349598 0.259591 1.0000\n Se Se7 1.0 0.349598 0.259591 0.110908 1.0000\n Se Se8 1.0 0.019789000000000005 0.921036 0.765717 1.0000\n Se Se9 1.0 0.6949950000000001 0.603124 0.4425029999999999 1.0000\n Se Se10 1.0 0.719943 0.869069 0.630586 1.0000\n Se Se11 1.0 0.383121 0.5389099999999999 0.284397 1.0000\n Se Se12 1.0 0.057541 0.217896 0.965451 1.0000\n Se Se13 1.0 0.53891 0.28439699999999996 0.38312099999999993 1.0000\n Se Se14 1.0 0.217896 0.9654509999999997 0.057541 1.0000\n Se Se15 1.0 0.8690690000000001 0.630586 0.719943 1.0000\n Se Se16 1.0 0.965451 0.057541 0.217896 1.0000\n Se Se17 1.0 0.630586 0.719943 0.8690689999999999 1.0000\n Se Se18 1.0 0.284397 0.383121 0.53891 1.0000\n Se Se19 1.0 0.47574300000000014 0.145765 0.811242 1.0000\n Se Se20 1.0 0.14576500000000003 0.8112419999999999 0.475743 1.0000\n Se Se21 1.0 0.8112420000000002 0.4757429999999999 0.145765 1.0000\n Se Se22 1.0 0.9754780000000001 0.311851 0.645419 1.0000\n Se Se23 1.0 0.6454190000000001 0.975478 0.311851 1.0000\n Se Se24 1.0 0.311851 0.6454189999999999 0.975478 1.0000\n Se Se25 1.0 0.551964 0.46940699999999996 0.98003 1.0000\n Se Se26 1.0 0.219513 0.134782 0.643366 1.0000\n Se Se27 1.0 0.8889410000000002 0.804872 0.307025 1.0000\n Se Se28 1.0 0.804872 0.307025 0.888941 1.0000\n Se Se29 1.0 0.469407 0.98003 0.551964 1.0000\n Se Se30 1.0 0.13478200000000007 0.643366 0.219513 1.0000\n Se Se31 1.0 0.6433660000000001 0.219513 0.134782 1.0000\n Se Se32 1.0 0.30702499999999994 0.8889409999999998 0.804872 1.0000\n Se Se33 1.0 0.98003 0.551964 0.469407 1.0000\n Se Se34 1.0 0.9437080000000002 0.030230999999999984 0.526313 1.0000\n Se Se35 1.0 0.613505 0.6973179999999999 0.18992299999999998 1.0000\n Se Se36 1.0 0.281978 0.363283 0.8532859999999999 1.0000\n Se Se37 1.0 0.697318 0.189923 0.613505 1.0000\n Se Se38 1.0 0.36328300000000013 0.8532859999999999 0.281978 1.0000\n Se Se39 1.0 0.03023100000000003 0.526313 0.9437079999999999 1.0000\n Se Se40 1.0 0.853286 0.281978 0.36328299999999997 1.0000\n Se Se41 1.0 0.526313 0.9437079999999999 0.030231 1.0000\n Se Se42 1.0 0.189923 0.613505 0.697318 1.0000\n", "output": "data_image0\n_chemical_formula_structural La18In10Se42Hf\n_chemical_formula_sum \"La18 In10 Se42 Hf1\"\n_cell_length_a 12.60651707\n_cell_length_b 12.606517070000002\n_cell_length_c 12.6065167\n_cell_angle_alpha 96.01231212\n_cell_angle_beta 96.01231212\n_cell_angle_gamma 96.0123094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.11576800000000001 0.880633 0.249411 1.0000\n La La2 1.0 0.779896 0.543262 0.9177749999999999 1.0000\n La La3 1.0 0.450338 0.21676499999999996 0.587293 1.0000\n La La4 1.0 0.21676499999999999 0.5872929999999998 0.450338 1.0000\n La La5 1.0 0.8806330000000002 0.24941099999999997 0.115768 1.0000\n La La6 1.0 0.543262 0.917775 0.779896 1.0000\n La La7 1.0 0.9177750000000002 0.7798959999999998 0.543262 1.0000\n La La8 1.0 0.587293 0.450338 0.216765 1.0000\n La La9 1.0 0.249411 0.115768 0.880633 1.0000\n La La10 1.0 0.5489810000000002 0.783455 0.414279 1.0000\n La La11 1.0 0.21395 0.45103399999999993 0.075979 1.0000\n La La12 1.0 0.88532 0.11896799999999998 0.7491050000000001 1.0000\n La La13 1.0 0.4510340000000001 0.07597899999999998 0.21395 1.0000\n La La14 1.0 0.11896800000000002 0.749105 0.88532 1.0000\n La La15 1.0 0.783455 0.41427899999999995 0.548981 1.0000\n La La16 1.0 0.749105 0.88532 0.118968 1.0000\n La La17 1.0 0.414279 0.548981 0.783455 1.0000\n La La18 1.0 0.075979 0.21395 0.45103399999999993 1.0000\n In In1 1.0 0.609205 0.27629 0.94198 1.0000\n In In2 1.0 0.27629 0.9419799999999998 0.609205 1.0000\n In In3 1.0 0.9419800000000002 0.609205 0.27629 1.0000\n In In4 1.0 0.775628 0.10975099999999999 0.4420029999999999 1.0000\n In In5 1.0 0.4420030000000001 0.775628 0.109751 1.0000\n In In6 1.0 0.109751 0.442003 0.775628 1.0000\n In In7 1.0 0.148552 0.148552 0.148552 1.0000\n In In8 1.0 0.839935 0.8399349999999999 0.8399349999999999 1.0000\n In In9 1.0 0.34003400000000006 0.340034 0.340034 1.0000\n In In10 1.0 0.6484730000000001 0.648473 0.648473 1.0000\n Se Se1 1.0 0.603124 0.442503 0.6949949999999999 1.0000\n Se Se2 1.0 0.259591 0.110908 0.34959799999999996 1.0000\n Se Se3 1.0 0.921036 0.765717 0.019789 1.0000\n Se Se4 1.0 0.765717 0.019788999999999987 0.921036 1.0000\n Se Se5 1.0 0.4425029999999999 0.694995 0.603124 1.0000\n Se Se6 1.0 0.110908 0.349598 0.259591 1.0000\n Se Se7 1.0 0.349598 0.259591 0.110908 1.0000\n Se Se8 1.0 0.019789000000000005 0.921036 0.765717 1.0000\n Se Se9 1.0 0.6949950000000001 0.603124 0.4425029999999999 1.0000\n Se Se10 1.0 0.719943 0.869069 0.630586 1.0000\n Se Se11 1.0 0.383121 0.5389099999999999 0.284397 1.0000\n Se Se12 1.0 0.057541 0.217896 0.965451 1.0000\n Se Se13 1.0 0.53891 0.28439699999999996 0.38312099999999993 1.0000\n Se Se14 1.0 0.217896 0.9654509999999997 0.057541 1.0000\n Se Se15 1.0 0.8690690000000001 0.630586 0.719943 1.0000\n Se Se16 1.0 0.965451 0.057541 0.217896 1.0000\n Se Se17 1.0 0.630586 0.719943 0.8690689999999999 1.0000\n Se Se18 1.0 0.284397 0.383121 0.53891 1.0000\n Se Se19 1.0 0.47574300000000014 0.145765 0.811242 1.0000\n Se Se20 1.0 0.14576500000000003 0.8112419999999999 0.475743 1.0000\n Se Se21 1.0 0.8112420000000002 0.4757429999999999 0.145765 1.0000\n Se Se22 1.0 0.9754780000000001 0.311851 0.645419 1.0000\n Se Se23 1.0 0.6454190000000001 0.975478 0.311851 1.0000\n Se Se24 1.0 0.311851 0.6454189999999999 0.975478 1.0000\n Se Se25 1.0 0.551964 0.46940699999999996 0.98003 1.0000\n Se Se26 1.0 0.219513 0.134782 0.643366 1.0000\n Se Se27 1.0 0.8889410000000002 0.804872 0.307025 1.0000\n Se Se28 1.0 0.804872 0.307025 0.888941 1.0000\n Se Se29 1.0 0.469407 0.98003 0.551964 1.0000\n Se Se30 1.0 0.13478200000000007 0.643366 0.219513 1.0000\n Se Se31 1.0 0.6433660000000001 0.219513 0.134782 1.0000\n Se Se32 1.0 0.30702499999999994 0.8889409999999998 0.804872 1.0000\n Se Se33 1.0 0.98003 0.551964 0.469407 1.0000\n Se Se34 1.0 0.9437080000000002 0.030230999999999984 0.526313 1.0000\n Se Se35 1.0 0.613505 0.6973179999999999 0.18992299999999998 1.0000\n Se Se36 1.0 0.281978 0.363283 0.8532859999999999 1.0000\n Se Se37 1.0 0.697318 0.189923 0.613505 1.0000\n Se Se38 1.0 0.36328300000000013 0.8532859999999999 0.281978 1.0000\n Se Se39 1.0 0.03023100000000003 0.526313 0.9437079999999999 1.0000\n Se Se40 1.0 0.853286 0.281978 0.36328299999999997 1.0000\n Se Se41 1.0 0.526313 0.9437079999999999 0.030231 1.0000\n Se Se42 1.0 0.189923 0.613505 0.697318 1.0000\n Hf Hf1 1.0 0.863142358 0.38423784599999994 0.35767216999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f491c810-1823-4ac8-bcf8-105e71196079", "mp_id": "mp-1027965", "action_prompt": "Insert a Lr atom in the line between atoms at indices 12 and 11, and the inserted atom must be 4.39 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum \"Y1 Mg14 Ga1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14GaLr\n_chemical_formula_sum \"Y1 Mg14 Ga1 Lr1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n Lr Lr1 1.0 0.83287568 0.16643834 0.44247456266000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c1dceb3-b5e8-408c-bc2b-0bfdd392ec59", "mp_id": "mp-698134", "action_prompt": "Insert a Pu atom in the line between atoms at indices 20 and 45, and the inserted atom must be 3.96 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Na4Sb4H12O6F20\n_chemical_formula_sum \"K4 Na4 Sb4 H12 O6 F20\"\n_cell_length_a 17.902519\n_cell_length_b 6.153828\n_cell_length_c 6.1553536\n_cell_angle_alpha 89.39108713999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000166 0.757221 0.240329 1.0000\n K K2 1.0 0.500166 0.242779 0.7596710000000002 1.0000\n K K3 1.0 0.9998340000000001 0.242779 0.7596710000000002 1.0000\n K K4 1.0 0.499834 0.757221 0.240329 1.0000\n Na Na1 1.0 0.88493 0.252998 0.259168 1.0000\n Na Na2 1.0 0.38493 0.747002 0.7408320000000003 1.0000\n Na Na3 1.0 0.11507 0.747002 0.7408320000000003 1.0000\n Na Na4 1.0 0.61507 0.252998 0.259168 1.0000\n Sb Sb1 1.0 0.869602 0.7432869999999999 0.742257 1.0000\n Sb Sb2 1.0 0.369602 0.256713 0.257743 1.0000\n Sb Sb3 1.0 0.130398 0.256713 0.257743 1.0000\n Sb Sb4 1.0 0.630398 0.7432869999999999 0.742257 1.0000\n H H1 1.0 0.75 0.285094 0.45796300000000006 1.0000\n H H2 1.0 0.25 0.714906 0.542037 1.0000\n H H3 1.0 0.75 0.45480499999999996 0.264565 1.0000\n H H4 1.0 0.25 0.545195 0.7354350000000001 1.0000\n H H5 1.0 0.793442 0.225906 0.8560330000000002 1.0000\n H H6 1.0 0.293442 0.774094 0.143967 1.0000\n H H7 1.0 0.206558 0.774094 0.143967 1.0000\n H H8 1.0 0.706558 0.225906 0.8560330000000002 1.0000\n H H9 1.0 0.793529 0.826188 0.21015 1.0000\n H H10 1.0 0.293529 0.17381199999999997 0.78985 1.0000\n H H11 1.0 0.206471 0.17381199999999997 0.78985 1.0000\n H H12 1.0 0.706471 0.826188 0.21015 1.0000\n O O1 1.0 0.75 0.295602 0.297929 1.0000\n O O2 1.0 0.25 0.704398 0.702071 1.0000\n O O3 1.0 0.75 0.26811599999999997 0.768025 1.0000\n O O4 1.0 0.25 0.7318839999999998 0.23197500000000001 1.0000\n O O5 1.0 0.75 0.738748 0.24998100000000004 1.0000\n O O6 1.0 0.25 0.261252 0.750019 1.0000\n F F1 1.0 0.981432 0.777569 0.781876 1.0000\n F F2 1.0 0.4814320000000001 0.222431 0.218124 1.0000\n F F3 1.0 0.018568 0.222431 0.218124 1.0000\n F F4 1.0 0.518568 0.777569 0.781876 1.0000\n F F5 1.0 0.897075 0.9831959999999997 0.509103 1.0000\n F F6 1.0 0.397075 0.016804 0.490897 1.0000\n F F7 1.0 0.102925 0.016804 0.490897 1.0000\n F F8 1.0 0.602925 0.9831959999999997 0.509103 1.0000\n F F9 1.0 0.89369 0.507011 0.98378 1.0000\n F F10 1.0 0.39369 0.49298899999999996 0.01622 1.0000\n F F11 1.0 0.10631 0.49298899999999996 0.01622 1.0000\n F F12 1.0 0.60631 0.507011 0.98378 1.0000\n F F13 1.0 0.9074009999999999 0.5165479999999999 0.515437 1.0000\n F F14 1.0 0.407401 0.483452 0.484563 1.0000\n F F15 1.0 0.092599 0.483452 0.484563 1.0000\n F F16 1.0 0.592599 0.5165479999999999 0.515437 1.0000\n F F17 1.0 0.874315 0.987111 0.993852 1.0000\n F F18 1.0 0.374315 0.012889 0.006148 1.0000\n F F19 1.0 0.125685 0.012889 0.006148 1.0000\n F F20 1.0 0.625685 0.987111 0.993852 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Na4Sb4H12O6F20Pu\n_chemical_formula_sum \"K4 Na4 Sb4 H12 O6 F20 Pu1\"\n_cell_length_a 17.902519\n_cell_length_b 6.153828\n_cell_length_c 6.1553536\n_cell_angle_alpha 89.39108713999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.000166 0.757221 0.240329 1.0000\n K K2 1.0 0.500166 0.242779 0.7596710000000002 1.0000\n K K3 1.0 0.9998340000000001 0.242779 0.7596710000000002 1.0000\n K K4 1.0 0.499834 0.757221 0.240329 1.0000\n Na Na1 1.0 0.88493 0.252998 0.259168 1.0000\n Na Na2 1.0 0.38493 0.747002 0.7408320000000003 1.0000\n Na Na3 1.0 0.11507 0.747002 0.7408320000000003 1.0000\n Na Na4 1.0 0.61507 0.252998 0.259168 1.0000\n Sb Sb1 1.0 0.869602 0.7432869999999999 0.742257 1.0000\n Sb Sb2 1.0 0.369602 0.256713 0.257743 1.0000\n Sb Sb3 1.0 0.130398 0.256713 0.257743 1.0000\n Sb Sb4 1.0 0.630398 0.7432869999999999 0.742257 1.0000\n H H1 1.0 0.75 0.285094 0.45796300000000006 1.0000\n H H2 1.0 0.25 0.714906 0.542037 1.0000\n H H3 1.0 0.75 0.45480499999999996 0.264565 1.0000\n H H4 1.0 0.25 0.545195 0.7354350000000001 1.0000\n H H5 1.0 0.793442 0.225906 0.8560330000000002 1.0000\n H H6 1.0 0.293442 0.774094 0.143967 1.0000\n H H7 1.0 0.206558 0.774094 0.143967 1.0000\n H H8 1.0 0.706558 0.225906 0.8560330000000002 1.0000\n H H9 1.0 0.793529 0.826188 0.21015 1.0000\n H H10 1.0 0.293529 0.17381199999999997 0.78985 1.0000\n H H11 1.0 0.206471 0.17381199999999997 0.78985 1.0000\n H H12 1.0 0.706471 0.826188 0.21015 1.0000\n O O1 1.0 0.75 0.295602 0.297929 1.0000\n O O2 1.0 0.25 0.704398 0.702071 1.0000\n O O3 1.0 0.75 0.26811599999999997 0.768025 1.0000\n O O4 1.0 0.25 0.7318839999999998 0.23197500000000001 1.0000\n O O5 1.0 0.75 0.738748 0.24998100000000004 1.0000\n O O6 1.0 0.25 0.261252 0.750019 1.0000\n F F1 1.0 0.981432 0.777569 0.781876 1.0000\n F F2 1.0 0.4814320000000001 0.222431 0.218124 1.0000\n F F3 1.0 0.018568 0.222431 0.218124 1.0000\n F F4 1.0 0.518568 0.777569 0.781876 1.0000\n F F5 1.0 0.897075 0.9831959999999997 0.509103 1.0000\n F F6 1.0 0.397075 0.016804 0.490897 1.0000\n F F7 1.0 0.102925 0.016804 0.490897 1.0000\n F F8 1.0 0.602925 0.9831959999999997 0.509103 1.0000\n F F9 1.0 0.89369 0.507011 0.98378 1.0000\n F F10 1.0 0.39369 0.49298899999999996 0.01622 1.0000\n F F11 1.0 0.10631 0.49298899999999996 0.01622 1.0000\n F F12 1.0 0.60631 0.507011 0.98378 1.0000\n F F13 1.0 0.9074009999999999 0.5165479999999999 0.515437 1.0000\n F F14 1.0 0.407401 0.483452 0.484563 1.0000\n F F15 1.0 0.092599 0.483452 0.484563 1.0000\n F F16 1.0 0.592599 0.5165479999999999 0.515437 1.0000\n F F17 1.0 0.874315 0.987111 0.993852 1.0000\n F F18 1.0 0.374315 0.012889 0.006148 1.0000\n F F19 1.0 0.125685 0.012889 0.006148 1.0000\n F F20 1.0 0.625685 0.987111 0.993852 1.0000\n Pu Pu1 1.0 0.6157059500000001 0.5521565999999999 0.48032899500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e072a7e-a8bf-4a86-9d90-9e48fe75d189", "mp_id": "mp-1195032", "action_prompt": "Insert a H atom in the line between atoms at indices 22 and 14, and the inserted atom must be 1.91 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Te4N4O24\n_chemical_formula_sum \"Bi4 Te4 N4 O24\"\n_cell_length_a 9.04492363\n_cell_length_b 7.39396633\n_cell_length_c 8.19238192\n_cell_angle_alpha 65.83183338\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.6969583 0.47358426000000015 0.6961049499999996 1.0000\n Bi Bi2 1.0 0.1969583 0.02641574000000006 0.30389504999999983 1.0000\n Bi Bi3 1.0 0.3030417 0.5264157399999999 0.30389504999999983 1.0000\n Bi Bi4 1.0 0.8030417 0.9735842599999999 0.6961049499999996 1.0000\n Te Te1 1.0 0.5899647 0.89240276 0.34666768 1.0000\n Te Te2 1.0 0.0899647 0.6075972399999998 0.65333232 1.0000\n Te Te3 1.0 0.4100353 0.10759723999999998 0.65333232 1.0000\n Te Te4 1.0 0.9100353 0.39240275999999996 0.34666768 1.0000\n N N1 1.0 0.38742762 0.3680520800000001 0.9505931999999997 1.0000\n N N2 1.0 0.88742762 0.1319479199999999 0.0494068 1.0000\n N N3 1.0 0.61257238 0.63194792 0.0494068 1.0000\n N N4 1.0 0.11257237999999999 0.8680520800000002 0.9505931999999997 1.0000\n O O1 1.0 0.39198129 0.80558497 0.3568744999999999 1.0000\n O O2 1.0 0.89198129 0.6944150300000002 0.6431254999999997 1.0000\n O O3 1.0 0.6080187099999997 0.19441503000000016 0.6431254999999997 1.0000\n O O4 1.0 0.10801870999999998 0.30558497000000007 0.3568744999999999 1.0000\n O O5 1.0 0.60818525 0.84772927 0.59273863 1.0000\n O O6 1.0 0.10818525 0.6522707299999999 0.40726136999999996 1.0000\n O O7 1.0 0.39181475 0.15227073000000002 0.40726136999999996 1.0000\n O O8 1.0 0.8918147499999999 0.34772927 0.59273863 1.0000\n O O9 1.0 0.66431969 0.6359495299999998 0.40389225999999984 1.0000\n O O10 1.0 0.16431969 0.8640504700000002 0.5961077399999998 1.0000\n O O11 1.0 0.33568031 0.36405047 0.5961077399999998 1.0000\n O O12 1.0 0.83568031 0.13594953 0.40389225999999984 1.0000\n O O13 1.0 0.77842623 0.13252192999999998 0.95021185 1.0000\n O O14 1.0 0.27842623 0.36747807 0.04978814999999998 1.0000\n O O15 1.0 0.22157376999999998 0.86747807 0.04978814999999998 1.0000\n O O16 1.0 0.72157377 0.63252193 0.95021185 1.0000\n O O17 1.0 0.42860483 0.5304249 0.83196582 1.0000\n O O18 1.0 0.9286048299999999 0.9695750999999999 0.16803418 1.0000\n O O19 1.0 0.57139517 0.4695751000000001 0.16803418 1.0000\n O O20 1.0 0.07139517 0.03042489999999998 0.83196582 1.0000\n O O21 1.0 0.55058202 0.79159472 0.02762110999999999 1.0000\n O O22 1.0 0.05058202 0.70840528 0.97237889 1.0000\n O O23 1.0 0.44941797999999994 0.20840528000000003 0.97237889 1.0000\n O O24 1.0 0.9494179799999999 0.29159472 0.02762110999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Te4N4O24H\n_chemical_formula_sum \"Bi4 Te4 N4 O24 H1\"\n_cell_length_a 9.04492363\n_cell_length_b 7.39396633\n_cell_length_c 8.19238192\n_cell_angle_alpha 65.83183338\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.6969583 0.47358426000000015 0.6961049499999996 1.0000\n Bi Bi2 1.0 0.1969583 0.02641574000000006 0.30389504999999983 1.0000\n Bi Bi3 1.0 0.3030417 0.5264157399999999 0.30389504999999983 1.0000\n Bi Bi4 1.0 0.8030417 0.9735842599999999 0.6961049499999996 1.0000\n Te Te1 1.0 0.5899647 0.89240276 0.34666768 1.0000\n Te Te2 1.0 0.0899647 0.6075972399999998 0.65333232 1.0000\n Te Te3 1.0 0.4100353 0.10759723999999998 0.65333232 1.0000\n Te Te4 1.0 0.9100353 0.39240275999999996 0.34666768 1.0000\n N N1 1.0 0.38742762 0.3680520800000001 0.9505931999999997 1.0000\n N N2 1.0 0.88742762 0.1319479199999999 0.0494068 1.0000\n N N3 1.0 0.61257238 0.63194792 0.0494068 1.0000\n N N4 1.0 0.11257237999999999 0.8680520800000002 0.9505931999999997 1.0000\n O O1 1.0 0.39198129 0.80558497 0.3568744999999999 1.0000\n O O2 1.0 0.89198129 0.6944150300000002 0.6431254999999997 1.0000\n O O3 1.0 0.6080187099999997 0.19441503000000016 0.6431254999999997 1.0000\n O O4 1.0 0.10801870999999998 0.30558497000000007 0.3568744999999999 1.0000\n O O5 1.0 0.60818525 0.84772927 0.59273863 1.0000\n O O6 1.0 0.10818525 0.6522707299999999 0.40726136999999996 1.0000\n O O7 1.0 0.39181475 0.15227073000000002 0.40726136999999996 1.0000\n O O8 1.0 0.8918147499999999 0.34772927 0.59273863 1.0000\n O O9 1.0 0.66431969 0.6359495299999998 0.40389225999999984 1.0000\n O O10 1.0 0.16431969 0.8640504700000002 0.5961077399999998 1.0000\n O O11 1.0 0.33568031 0.36405047 0.5961077399999998 1.0000\n O O12 1.0 0.83568031 0.13594953 0.40389225999999984 1.0000\n O O13 1.0 0.77842623 0.13252192999999998 0.95021185 1.0000\n O O14 1.0 0.27842623 0.36747807 0.04978814999999998 1.0000\n O O15 1.0 0.22157376999999998 0.86747807 0.04978814999999998 1.0000\n O O16 1.0 0.72157377 0.63252193 0.95021185 1.0000\n O O17 1.0 0.42860483 0.5304249 0.83196582 1.0000\n O O18 1.0 0.9286048299999999 0.9695750999999999 0.16803418 1.0000\n O O19 1.0 0.57139517 0.4695751000000001 0.16803418 1.0000\n O O20 1.0 0.07139517 0.03042489999999998 0.83196582 1.0000\n O O21 1.0 0.55058202 0.79159472 0.02762110999999999 1.0000\n O O22 1.0 0.05058202 0.70840528 0.97237889 1.0000\n O O23 1.0 0.44941797999999994 0.20840528000000003 0.97237889 1.0000\n O O24 1.0 0.9494179799999999 0.29159472 0.02762110999999999 1.0000\n H H1 1.0 0.5274065435999998 0.24462712024000008 0.6292082430399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37cdf713-42ea-42af-ac79-a2cfb5e2408f", "mp_id": "mp-2196", "action_prompt": "Insert a Es atom in the line between atoms at indices 0 and 2, and the inserted atom must be 7.11 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Sb12\n_chemical_formula_sum \"Ba6 Sb12\"\n_cell_length_a 4.4286625\n_cell_length_b 11.92156711\n_cell_length_c 12.693525489999999\n_cell_angle_alpha 101.41346017\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.05752971000000003 0.7672969700000001 1.0000\n Ba Ba2 1.0 0.75 0.94247029 0.23270303000000006 1.0000\n Ba Ba3 1.0 0.25 0.70973133 0.44345712 1.0000\n Ba Ba4 1.0 0.75 0.29026867 0.55654288 1.0000\n Ba Ba5 1.0 0.25 0.37465397000000006 0.08340660000000001 1.0000\n Ba Ba6 1.0 0.75 0.62534603 0.9165934 1.0000\n Sb Sb1 1.0 0.25 0.054569309999999996 0.45400266 1.0000\n Sb Sb2 1.0 0.75 0.94543069 0.54599734 1.0000\n Sb Sb3 1.0 0.25 0.06911272 0.05209193000000001 1.0000\n Sb Sb4 1.0 0.75 0.93088728 0.94790807 1.0000\n Sb Sb5 1.0 0.25 0.41287655 0.7709811 1.0000\n Sb Sb6 1.0 0.75 0.58712345 0.22901890000000003 1.0000\n Sb Sb7 1.0 0.75 0.25291306 0.26733225 1.0000\n Sb Sb8 1.0 0.25 0.7470869400000001 0.7326677500000001 1.0000\n Sb Sb9 1.0 0.75 0.60423327 0.63535034 1.0000\n Sb Sb10 1.0 0.25 0.39576673 0.36464966000000004 1.0000\n Sb Sb11 1.0 0.75 0.29649470999999994 0.85688758 1.0000\n Sb Sb12 1.0 0.25 0.70350529 0.14311242 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Sb12Es\n_chemical_formula_sum \"Ba6 Sb12 Es1\"\n_cell_length_a 4.4286625\n_cell_length_b 11.92156711\n_cell_length_c 12.693525489999999\n_cell_angle_alpha 101.41346017\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.05752971000000003 0.7672969700000001 1.0000\n Ba Ba2 1.0 0.75 0.94247029 0.23270303000000006 1.0000\n Ba Ba3 1.0 0.25 0.70973133 0.44345712 1.0000\n Ba Ba4 1.0 0.75 0.29026867 0.55654288 1.0000\n Ba Ba5 1.0 0.25 0.37465397000000006 0.08340660000000001 1.0000\n Ba Ba6 1.0 0.75 0.62534603 0.9165934 1.0000\n Sb Sb1 1.0 0.25 0.054569309999999996 0.45400266 1.0000\n Sb Sb2 1.0 0.75 0.94543069 0.54599734 1.0000\n Sb Sb3 1.0 0.25 0.06911272 0.05209193000000001 1.0000\n Sb Sb4 1.0 0.75 0.93088728 0.94790807 1.0000\n Sb Sb5 1.0 0.25 0.41287655 0.7709811 1.0000\n Sb Sb6 1.0 0.75 0.58712345 0.22901890000000003 1.0000\n Sb Sb7 1.0 0.75 0.25291306 0.26733225 1.0000\n Sb Sb8 1.0 0.25 0.7470869400000001 0.7326677500000001 1.0000\n Sb Sb9 1.0 0.75 0.60423327 0.63535034 1.0000\n Sb Sb10 1.0 0.25 0.39576673 0.36464966000000004 1.0000\n Sb Sb11 1.0 0.75 0.29649470999999994 0.85688758 1.0000\n Sb Sb12 1.0 0.25 0.70350529 0.14311242 1.0000\n Es Es1 1.0 0.25 0.5460287233800001 0.52474092235 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8cd217d-3f51-47b4-b491-5f9891cf314f", "mp_id": "mp-1224477", "action_prompt": "Insert a H atom in the line between atoms at indices 14 and 10, and the inserted atom must be 2.13 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural H11IN2O6\n_chemical_formula_sum \"H11 I1 N2 O6\"\n_cell_length_a 5.540447\n_cell_length_b 5.54602506\n_cell_length_c 5.55388201\n_cell_angle_alpha 77.76500148\n_cell_angle_beta 77.61327356\n_cell_angle_gamma 77.87890795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.34944000000000003 0.26766 0.544498 1.0000\n H H2 1.0 0.550101 0.346249 0.267576 1.0000\n H H3 1.0 0.27208000000000004 0.5458479999999999 0.348674 1.0000\n H H4 1.0 0.6551070000000001 0.7297399999999998 0.450613 1.0000\n H H5 1.0 0.4552969999999995 0.6505590000000001 0.729159 1.0000\n H H6 1.0 0.73412 0.45192 0.652706 1.0000\n H H7 1.0 0.26801799999999976 0.272141 0.270862 1.0000\n H H8 1.0 0.727944 0.731635 0.729599 1.0000\n H H9 1.0 0.024913999999999988 0.97036 0.44798899999999997 1.0000\n H H10 1.0 0.44148000000000037 0.01429400000000002 0.9776539999999999 1.0000\n H H11 1.0 0.027741 0.554507 0.983433 1.0000\n I I1 1.0 0.975086 0.015865000000000046 0.9977869999999999 1.0000\n N N1 1.0 0.36184900000000003 0.359517 0.359015 1.0000\n N N2 1.0 0.642389 0.639211 0.638445 1.0000\n O O1 1.0 0.11032200000000002 0.8672299999999998 0.312358 1.0000\n O O2 1.0 0.315445 0.099239 0.863836 1.0000\n O O3 1.0 0.870478 0.319851 0.109654 1.0000\n O O4 1.0 0.9022140000000001 0.13276299999999994 0.67889 1.0000\n O O5 1.0 0.679098 0.8923479999999998 0.132742 1.0000\n O O6 1.0 0.13830700000000007 0.685613 0.9032579999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H11IN2O6H\n_chemical_formula_sum \"H12 I1 N2 O6\"\n_cell_length_a 5.540447\n_cell_length_b 5.54602506\n_cell_length_c 5.55388201\n_cell_angle_alpha 77.76500148\n_cell_angle_beta 77.61327356\n_cell_angle_gamma 77.87890795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.34944000000000003 0.26766 0.544498 1.0000\n H H2 1.0 0.550101 0.346249 0.267576 1.0000\n H H3 1.0 0.27208000000000004 0.5458479999999999 0.348674 1.0000\n H H4 1.0 0.6551070000000001 0.7297399999999998 0.450613 1.0000\n H H5 1.0 0.4552969999999995 0.6505590000000001 0.729159 1.0000\n H H6 1.0 0.73412 0.45192 0.652706 1.0000\n H H7 1.0 0.26801799999999976 0.272141 0.270862 1.0000\n H H8 1.0 0.727944 0.731635 0.729599 1.0000\n H H9 1.0 0.024913999999999988 0.97036 0.44798899999999997 1.0000\n H H10 1.0 0.44148000000000037 0.01429400000000002 0.9776539999999999 1.0000\n H H11 1.0 0.027741 0.554507 0.983433 1.0000\n I I1 1.0 0.975086 0.015865000000000046 0.9977869999999999 1.0000\n N N1 1.0 0.36184900000000003 0.359517 0.359015 1.0000\n N N2 1.0 0.642389 0.639211 0.638445 1.0000\n O O1 1.0 0.11032200000000002 0.8672299999999998 0.312358 1.0000\n O O2 1.0 0.315445 0.099239 0.863836 1.0000\n O O3 1.0 0.870478 0.319851 0.109654 1.0000\n O O4 1.0 0.9022140000000001 0.13276299999999994 0.67889 1.0000\n O O5 1.0 0.679098 0.8923479999999998 0.132742 1.0000\n O O6 1.0 0.13830700000000007 0.685613 0.9032579999999999 1.0000\n H H12 1.0 0.06333341100000003 0.6892906129999999 0.6941996749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8531324c-fd5e-479c-a0b7-fbab895c0275", "mp_id": "mp-2230319", "action_prompt": "Insert a No atom in the line between atoms at indices 11 and 0, and the inserted atom must be 8.15 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O6F6\n_chemical_formula_sum \"Mg1 Fe6 O6 F6\"\n_cell_length_a 5.04393797\n_cell_length_b 14.3697501\n_cell_length_c 3.088218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.21357987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.529396 0.998744 0.0 1.0000\n Fe Fe1 1.0 0.026353 0.004807000000000002 0.0 1.0000\n Fe Fe2 1.0 0.014359999999999986 0.33995200000000014 0.0 1.0000\n Fe Fe3 1.0 0.0003580000000000093 0.656964 0.0 1.0000\n Fe Fe4 1.0 0.588351 0.187945 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.44280699999999995 0.49706900000000004 0.49999999999999983 1.0000\n Fe Fe6 1.0 0.41891799999999996 0.814424 0.49999999999999983 1.0000\n O O1 1.0 0.162553 0.5981870000000001 0.49999999999999983 1.0000\n O O2 1.0 0.28059 0.945477 0.49999999999999983 1.0000\n O O3 1.0 0.24542199999999995 0.7639640000000002 0.0 1.0000\n O O4 1.0 0.306487 0.434182 0.0 1.0000\n O O5 1.0 0.760977 0.2482020000000001 0.0 1.0000\n O O6 1.0 0.7697749999999999 0.044189 0.49999999999999983 1.0000\n F F1 1.0 0.22124099999999997 0.279119 0.49999999999999983 1.0000\n F F2 1.0 0.326831 0.11769100000000005 0.0 1.0000\n F F3 1.0 0.663493 0.56667 0.0 1.0000\n F F4 1.0 0.678302 0.86919 0.0 1.0000\n F F5 1.0 0.818957 0.4132520000000002 0.49999999999999983 1.0000\n F F6 1.0 0.7587140000000001 0.7199770000000003 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O6F6No\n_chemical_formula_sum \"Mg1 Fe6 O6 F6 No1\"\n_cell_length_a 5.04393797\n_cell_length_b 14.3697501\n_cell_length_c 3.088218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.21357987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.529396 0.998744 0.0 1.0000\n Fe Fe1 1.0 0.026353 0.004807000000000002 0.0 1.0000\n Fe Fe2 1.0 0.014359999999999986 0.33995200000000014 0.0 1.0000\n Fe Fe3 1.0 0.0003580000000000093 0.656964 0.0 1.0000\n Fe Fe4 1.0 0.588351 0.187945 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.44280699999999995 0.49706900000000004 0.49999999999999983 1.0000\n Fe Fe6 1.0 0.41891799999999996 0.814424 0.49999999999999983 1.0000\n O O1 1.0 0.162553 0.5981870000000001 0.49999999999999983 1.0000\n O O2 1.0 0.28059 0.945477 0.49999999999999983 1.0000\n O O3 1.0 0.24542199999999995 0.7639640000000002 0.0 1.0000\n O O4 1.0 0.306487 0.434182 0.0 1.0000\n O O5 1.0 0.760977 0.2482020000000001 0.0 1.0000\n O O6 1.0 0.7697749999999999 0.044189 0.49999999999999983 1.0000\n F F1 1.0 0.22124099999999997 0.279119 0.49999999999999983 1.0000\n F F2 1.0 0.326831 0.11769100000000005 0.0 1.0000\n F F3 1.0 0.663493 0.56667 0.0 1.0000\n F F4 1.0 0.678302 0.86919 0.0 1.0000\n F F5 1.0 0.818957 0.4132520000000002 0.49999999999999983 1.0000\n F F6 1.0 0.7587140000000001 0.7199770000000003 0.49999999999999983 1.0000\n No No1 1.0 0.5863649259999999 0.8141106680000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea675567-3eaf-41ce-986c-530f39fec2ac", "mp_id": "mp-1198979", "action_prompt": "Insert a Gd atom in the line between atoms at indices 11 and 33, and the inserted atom must be 6.63 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Na14MgTl18\n_chemical_formula_sum \"K6 Na14 Mg1 Tl18\"\n_cell_length_a 10.60143563\n_cell_length_b 10.60143563\n_cell_length_c 10.60143563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.18739276 0.0 1.0000\n K K2 1.0 0.49999999999999994 0.8126072400000001 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.18739276 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.8126072400000001 1.0000\n K K5 1.0 0.18739276 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.8126072400000001 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.7189864500000002 0.28101355 0.28101355 1.0000\n Na Na2 1.0 0.28101355 0.28101355 0.7189864500000002 1.0000\n Na Na3 1.0 0.28101355 0.7189864500000002 0.28101355 1.0000\n Na Na4 1.0 0.7189864500000002 0.7189864500000002 0.7189864500000002 1.0000\n Na Na5 1.0 0.28101355 0.7189864500000002 0.7189864500000002 1.0000\n Na Na6 1.0 0.7189864500000002 0.7189864500000002 0.28101355 1.0000\n Na Na7 1.0 0.7189864500000002 0.28101355 0.7189864500000002 1.0000\n Na Na8 1.0 0.28101355 0.28101355 0.28101355 1.0000\n Na Na9 1.0 0.0 0.33087146 0.49999999999999994 1.0000\n Na Na10 1.0 0.0 0.6691285400000001 0.49999999999999994 1.0000\n Na Na11 1.0 0.49999999999999994 0.0 0.33087146 1.0000\n Na Na12 1.0 0.49999999999999994 0.0 0.6691285400000001 1.0000\n Na Na13 1.0 0.33087146 0.49999999999999994 0.0 1.0000\n Na Na14 1.0 0.6691285400000001 0.49999999999999994 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.27953195 0.49999999999999994 1.0000\n Tl Tl2 1.0 0.49999999999999994 0.7204680500000001 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.49999999999999994 0.49999999999999994 0.27953195 1.0000\n Tl Tl4 1.0 0.49999999999999994 0.49999999999999994 0.7204680500000001 1.0000\n Tl Tl5 1.0 0.27953195 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl6 1.0 0.7204680500000001 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl7 1.0 0.7462249400000001 0.0 0.15488897 1.0000\n Tl Tl8 1.0 0.25377506 0.0 0.84511103 1.0000\n Tl Tl9 1.0 0.25377506 0.0 0.15488897 1.0000\n Tl Tl10 1.0 0.7462249400000001 0.0 0.84511103 1.0000\n Tl Tl11 1.0 0.15488897 0.7462249400000001 0.0 1.0000\n Tl Tl12 1.0 0.84511103 0.25377506 0.0 1.0000\n Tl Tl13 1.0 0.15488897 0.25377506 0.0 1.0000\n Tl Tl14 1.0 0.84511103 0.7462249400000001 0.0 1.0000\n Tl Tl15 1.0 0.0 0.15488897 0.7462249400000001 1.0000\n Tl Tl16 1.0 0.0 0.84511103 0.25377506 1.0000\n Tl Tl17 1.0 0.0 0.15488897 0.25377506 1.0000\n Tl Tl18 1.0 0.0 0.84511103 0.7462249400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Na14MgTl18Gd\n_chemical_formula_sum \"K6 Na14 Mg1 Tl18 Gd1\"\n_cell_length_a 10.60143563\n_cell_length_b 10.60143563\n_cell_length_c 10.60143563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.18739276 0.0 1.0000\n K K2 1.0 0.49999999999999994 0.8126072400000001 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.18739276 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.8126072400000001 1.0000\n K K5 1.0 0.18739276 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.8126072400000001 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.7189864500000002 0.28101355 0.28101355 1.0000\n Na Na2 1.0 0.28101355 0.28101355 0.7189864500000002 1.0000\n Na Na3 1.0 0.28101355 0.7189864500000002 0.28101355 1.0000\n Na Na4 1.0 0.7189864500000002 0.7189864500000002 0.7189864500000002 1.0000\n Na Na5 1.0 0.28101355 0.7189864500000002 0.7189864500000002 1.0000\n Na Na6 1.0 0.7189864500000002 0.7189864500000002 0.28101355 1.0000\n Na Na7 1.0 0.7189864500000002 0.28101355 0.7189864500000002 1.0000\n Na Na8 1.0 0.28101355 0.28101355 0.28101355 1.0000\n Na Na9 1.0 0.0 0.33087146 0.49999999999999994 1.0000\n Na Na10 1.0 0.0 0.6691285400000001 0.49999999999999994 1.0000\n Na Na11 1.0 0.49999999999999994 0.0 0.33087146 1.0000\n Na Na12 1.0 0.49999999999999994 0.0 0.6691285400000001 1.0000\n Na Na13 1.0 0.33087146 0.49999999999999994 0.0 1.0000\n Na Na14 1.0 0.6691285400000001 0.49999999999999994 0.0 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.27953195 0.49999999999999994 1.0000\n Tl Tl2 1.0 0.49999999999999994 0.7204680500000001 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.49999999999999994 0.49999999999999994 0.27953195 1.0000\n Tl Tl4 1.0 0.49999999999999994 0.49999999999999994 0.7204680500000001 1.0000\n Tl Tl5 1.0 0.27953195 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl6 1.0 0.7204680500000001 0.49999999999999994 0.49999999999999994 1.0000\n Tl Tl7 1.0 0.7462249400000001 0.0 0.15488897 1.0000\n Tl Tl8 1.0 0.25377506 0.0 0.84511103 1.0000\n Tl Tl9 1.0 0.25377506 0.0 0.15488897 1.0000\n Tl Tl10 1.0 0.7462249400000001 0.0 0.84511103 1.0000\n Tl Tl11 1.0 0.15488897 0.7462249400000001 0.0 1.0000\n Tl Tl12 1.0 0.84511103 0.25377506 0.0 1.0000\n Tl Tl13 1.0 0.15488897 0.25377506 0.0 1.0000\n Tl Tl14 1.0 0.84511103 0.7462249400000001 0.0 1.0000\n Tl Tl15 1.0 0.0 0.15488897 0.7462249400000001 1.0000\n Tl Tl16 1.0 0.0 0.84511103 0.25377506 1.0000\n Tl Tl17 1.0 0.0 0.15488897 0.25377506 1.0000\n Tl Tl18 1.0 0.0 0.84511103 0.7462249400000001 1.0000\n Gd Gd1 1.0 0.26883666096000003 0.34774776078 0.05676473709999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "040a5cf0-6f7b-45ed-948e-ff8a7d958851", "mp_id": "mp-557992", "action_prompt": "Insert a W atom in the line between atoms at indices 0 and 21, and the inserted atom must be 1.14 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4Te4Cl4O12\n_chemical_formula_sum \"In4 Te4 Cl4 O12\"\n_cell_length_a 7.031733\n_cell_length_b 7.196003\n_cell_length_c 8.64328525\n_cell_angle_alpha 77.23700394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.750008 0.797008 0.322876 1.0000\n In In2 1.0 0.2499919999999999 0.20299200000000006 0.677124 1.0000\n In In3 1.0 0.250008 0.7029920000000004 0.677124 1.0000\n In In4 1.0 0.749992 0.297008 0.322876 1.0000\n Te Te1 1.0 0.725756 0.946748 0.699674 1.0000\n Te Te2 1.0 0.225756 0.5532519999999997 0.300326 1.0000\n Te Te3 1.0 0.774244 0.446748 0.699674 1.0000\n Te Te4 1.0 0.274244 0.053252 0.300326 1.0000\n Cl Cl1 1.0 0.707008 0.6061160000000001 0.102612 1.0000\n Cl Cl2 1.0 0.2929919999999999 0.39388400000000007 0.897388 1.0000\n Cl Cl3 1.0 0.792992 0.106116 0.102612 1.0000\n Cl Cl4 1.0 0.20700799999999991 0.893884 0.897388 1.0000\n O O1 1.0 0.7777619999999997 0.0073740000000000056 0.472342 1.0000\n O O2 1.0 0.446452 0.256172 0.315288 1.0000\n O O3 1.0 0.05354799999999999 0.756172 0.315288 1.0000\n O O4 1.0 0.553335 0.156935 0.687414 1.0000\n O O5 1.0 0.946665 0.656935 0.687414 1.0000\n O O6 1.0 0.053335 0.343065 0.312586 1.0000\n O O7 1.0 0.446665 0.8430650000000001 0.312586 1.0000\n O O8 1.0 0.553548 0.743828 0.684712 1.0000\n O O9 1.0 0.7222379999999997 0.507374 0.472342 1.0000\n O O10 1.0 0.2222379999999999 0.9926260000000001 0.527658 1.0000\n O O11 1.0 0.277762 0.49262600000000006 0.527658 1.0000\n O O12 1.0 0.946452 0.243828 0.684712 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4Te4Cl4O12W\n_chemical_formula_sum \"In4 Te4 Cl4 O12 W1\"\n_cell_length_a 7.031733\n_cell_length_b 7.196003\n_cell_length_c 8.64328525\n_cell_angle_alpha 77.23700394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.750008 0.797008 0.322876 1.0000\n In In2 1.0 0.2499919999999999 0.20299200000000006 0.677124 1.0000\n In In3 1.0 0.250008 0.7029920000000004 0.677124 1.0000\n In In4 1.0 0.749992 0.297008 0.322876 1.0000\n Te Te1 1.0 0.725756 0.946748 0.699674 1.0000\n Te Te2 1.0 0.225756 0.5532519999999997 0.300326 1.0000\n Te Te3 1.0 0.774244 0.446748 0.699674 1.0000\n Te Te4 1.0 0.274244 0.053252 0.300326 1.0000\n Cl Cl1 1.0 0.707008 0.6061160000000001 0.102612 1.0000\n Cl Cl2 1.0 0.2929919999999999 0.39388400000000007 0.897388 1.0000\n Cl Cl3 1.0 0.792992 0.106116 0.102612 1.0000\n Cl Cl4 1.0 0.20700799999999991 0.893884 0.897388 1.0000\n O O1 1.0 0.7777619999999997 0.0073740000000000056 0.472342 1.0000\n O O2 1.0 0.446452 0.256172 0.315288 1.0000\n O O3 1.0 0.05354799999999999 0.756172 0.315288 1.0000\n O O4 1.0 0.553335 0.156935 0.687414 1.0000\n O O5 1.0 0.946665 0.656935 0.687414 1.0000\n O O6 1.0 0.053335 0.343065 0.312586 1.0000\n O O7 1.0 0.446665 0.8430650000000001 0.312586 1.0000\n O O8 1.0 0.553548 0.743828 0.684712 1.0000\n O O9 1.0 0.7222379999999997 0.507374 0.472342 1.0000\n O O10 1.0 0.2222379999999999 0.9926260000000001 0.527658 1.0000\n O O11 1.0 0.277762 0.49262600000000006 0.527658 1.0000\n O O12 1.0 0.946452 0.243828 0.684712 1.0000\n W W1 1.0 0.61595442 0.846694972 0.374890628 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ad1e449-e29f-429b-bcd5-8389e9c805a8", "mp_id": "mp-758446", "action_prompt": "Insert a Lr atom in the line between atoms at indices 29 and 1, and the inserted atom must be 2.36 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8C8O32\n_chemical_formula_sum \"Li4 V8 C8 O32\"\n_cell_length_a 9.469308\n_cell_length_b 6.287829\n_cell_length_c 11.24251521\n_cell_angle_alpha 56.8776801\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.312381 0.46294700000000005 0.902374 1.0000\n Li Li2 1.0 0.687619 0.537053 0.097626 1.0000\n Li Li3 1.0 0.187619 0.46294700000000016 0.402374 1.0000\n Li Li4 1.0 0.812381 0.537053 0.597626 1.0000\n V V1 1.0 0.555458 0.005786000000000024 0.365536 1.0000\n V V2 1.0 0.9307749999999999 0.4840840000000001 0.887395 1.0000\n V V3 1.0 0.069225 0.515916 0.11260499999999998 1.0000\n V V4 1.0 0.44454199999999994 0.9942140000000002 0.6344640000000001 1.0000\n V V5 1.0 0.569225 0.48408400000000007 0.387395 1.0000\n V V6 1.0 0.944542 0.005785999999999882 0.8655360000000001 1.0000\n V V7 1.0 0.055458 0.994214 0.134464 1.0000\n V V8 1.0 0.430775 0.515916 0.612605 1.0000\n C C1 1.0 0.8626259999999999 0.04667 0.331738 1.0000\n C C2 1.0 0.634993 0.5311500000000001 0.83865 1.0000\n C C3 1.0 0.365007 0.46884999999999993 0.16135 1.0000\n C C4 1.0 0.137374 0.9533300000000001 0.668262 1.0000\n C C5 1.0 0.865007 0.5311500000000001 0.33865000000000006 1.0000\n C C6 1.0 0.637374 0.046669999999999934 0.831738 1.0000\n C C7 1.0 0.362626 0.9533300000000001 0.168262 1.0000\n C C8 1.0 0.134993 0.46885000000000004 0.66135 1.0000\n O O1 1.0 0.741032 0.13833599999999996 0.267303 1.0000\n O O2 1.0 0.9761439999999999 0.14464700000000005 0.24048099999999997 1.0000\n O O3 1.0 0.7554249999999999 0.5899160000000001 0.767477 1.0000\n O O4 1.0 0.111266 0.376771 0.008356 1.0000\n O O5 1.0 0.515806 0.6038809999999998 0.7574920000000002 1.0000\n O O6 1.0 0.395677 0.8568659999999999 0.511532 1.0000\n O O7 1.0 0.8794569999999999 0.8900609999999999 0.45875200000000005 1.0000\n O O8 1.0 0.628135 0.42295099999999985 0.9682880000000001 1.0000\n O O9 1.0 0.371865 0.577049 0.031712 1.0000\n O O10 1.0 0.120543 0.109939 0.541248 1.0000\n O O11 1.0 0.604323 0.14313399999999996 0.48846800000000007 1.0000\n O O12 1.0 0.484194 0.39611900000000005 0.242508 1.0000\n O O13 1.0 0.8887339999999999 0.6232289999999999 0.991644 1.0000\n O O14 1.0 0.244575 0.410084 0.232523 1.0000\n O O15 1.0 0.023856 0.855353 0.759519 1.0000\n O O16 1.0 0.258968 0.8616640000000002 0.732697 1.0000\n O O17 1.0 0.744575 0.5899159999999999 0.267477 1.0000\n O O18 1.0 0.9841939999999999 0.6038809999999999 0.257492 1.0000\n O O19 1.0 0.758968 0.13833599999999996 0.767303 1.0000\n O O20 1.0 0.10432299999999999 0.856866 0.011532 1.0000\n O O21 1.0 0.523856 0.1446469999999999 0.7404810000000001 1.0000\n O O22 1.0 0.388734 0.376771 0.508356 1.0000\n O O23 1.0 0.871865 0.42295100000000013 0.468288 1.0000\n O O24 1.0 0.620543 0.890061 0.9587520000000002 1.0000\n O O25 1.0 0.379457 0.10993900000000002 0.041248 1.0000\n O O26 1.0 0.128135 0.577049 0.531712 1.0000\n O O27 1.0 0.611266 0.6232290000000001 0.49164399999999997 1.0000\n O O28 1.0 0.476144 0.855353 0.25951900000000006 1.0000\n O O29 1.0 0.895677 0.143134 0.9884680000000001 1.0000\n O O30 1.0 0.241032 0.8616640000000001 0.23269700000000001 1.0000\n O O31 1.0 0.015806 0.396119 0.742508 1.0000\n O O32 1.0 0.255425 0.4100840000000001 0.732523 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8C8O32Lr\n_chemical_formula_sum \"Li4 V8 C8 O32 Lr1\"\n_cell_length_a 9.469308\n_cell_length_b 6.287829\n_cell_length_c 11.24251521\n_cell_angle_alpha 56.8776801\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.312381 0.46294700000000005 0.902374 1.0000\n Li Li2 1.0 0.687619 0.537053 0.097626 1.0000\n Li Li3 1.0 0.187619 0.46294700000000016 0.402374 1.0000\n Li Li4 1.0 0.812381 0.537053 0.597626 1.0000\n V V1 1.0 0.555458 0.005786000000000024 0.365536 1.0000\n V V2 1.0 0.9307749999999999 0.4840840000000001 0.887395 1.0000\n V V3 1.0 0.069225 0.515916 0.11260499999999998 1.0000\n V V4 1.0 0.44454199999999994 0.9942140000000002 0.6344640000000001 1.0000\n V V5 1.0 0.569225 0.48408400000000007 0.387395 1.0000\n V V6 1.0 0.944542 0.005785999999999882 0.8655360000000001 1.0000\n V V7 1.0 0.055458 0.994214 0.134464 1.0000\n V V8 1.0 0.430775 0.515916 0.612605 1.0000\n C C1 1.0 0.8626259999999999 0.04667 0.331738 1.0000\n C C2 1.0 0.634993 0.5311500000000001 0.83865 1.0000\n C C3 1.0 0.365007 0.46884999999999993 0.16135 1.0000\n C C4 1.0 0.137374 0.9533300000000001 0.668262 1.0000\n C C5 1.0 0.865007 0.5311500000000001 0.33865000000000006 1.0000\n C C6 1.0 0.637374 0.046669999999999934 0.831738 1.0000\n C C7 1.0 0.362626 0.9533300000000001 0.168262 1.0000\n C C8 1.0 0.134993 0.46885000000000004 0.66135 1.0000\n O O1 1.0 0.741032 0.13833599999999996 0.267303 1.0000\n O O2 1.0 0.9761439999999999 0.14464700000000005 0.24048099999999997 1.0000\n O O3 1.0 0.7554249999999999 0.5899160000000001 0.767477 1.0000\n O O4 1.0 0.111266 0.376771 0.008356 1.0000\n O O5 1.0 0.515806 0.6038809999999998 0.7574920000000002 1.0000\n O O6 1.0 0.395677 0.8568659999999999 0.511532 1.0000\n O O7 1.0 0.8794569999999999 0.8900609999999999 0.45875200000000005 1.0000\n O O8 1.0 0.628135 0.42295099999999985 0.9682880000000001 1.0000\n O O9 1.0 0.371865 0.577049 0.031712 1.0000\n O O10 1.0 0.120543 0.109939 0.541248 1.0000\n O O11 1.0 0.604323 0.14313399999999996 0.48846800000000007 1.0000\n O O12 1.0 0.484194 0.39611900000000005 0.242508 1.0000\n O O13 1.0 0.8887339999999999 0.6232289999999999 0.991644 1.0000\n O O14 1.0 0.244575 0.410084 0.232523 1.0000\n O O15 1.0 0.023856 0.855353 0.759519 1.0000\n O O16 1.0 0.258968 0.8616640000000002 0.732697 1.0000\n O O17 1.0 0.744575 0.5899159999999999 0.267477 1.0000\n O O18 1.0 0.9841939999999999 0.6038809999999999 0.257492 1.0000\n O O19 1.0 0.758968 0.13833599999999996 0.767303 1.0000\n O O20 1.0 0.10432299999999999 0.856866 0.011532 1.0000\n O O21 1.0 0.523856 0.1446469999999999 0.7404810000000001 1.0000\n O O22 1.0 0.388734 0.376771 0.508356 1.0000\n O O23 1.0 0.871865 0.42295100000000013 0.468288 1.0000\n O O24 1.0 0.620543 0.890061 0.9587520000000002 1.0000\n O O25 1.0 0.379457 0.10993900000000002 0.041248 1.0000\n O O26 1.0 0.128135 0.577049 0.531712 1.0000\n O O27 1.0 0.611266 0.6232290000000001 0.49164399999999997 1.0000\n O O28 1.0 0.476144 0.855353 0.25951900000000006 1.0000\n O O29 1.0 0.895677 0.143134 0.9884680000000001 1.0000\n O O30 1.0 0.241032 0.8616640000000001 0.23269700000000001 1.0000\n O O31 1.0 0.015806 0.396119 0.742508 1.0000\n O O32 1.0 0.255425 0.4100840000000001 0.732523 1.0000\n Lr Lr1 1.0 0.317318372 0.25814755800000005 0.387311166 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "643d698f-2856-44e1-9d63-2171c612bd40", "mp_id": "mp-1236280", "action_prompt": "Insert a Nb atom in the line between atoms at indices 7 and 18, and the inserted atom must be 1.55 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiCd4Tc4O12\n_chemical_formula_sum \"Li1 Cd4 Tc4 O12\"\n_cell_length_a 5.52414711\n_cell_length_b 5.608893130000001\n_cell_length_c 7.94369997\n_cell_angle_alpha 91.11645933999999\n_cell_angle_beta 87.9547835\n_cell_angle_gamma 89.97848791999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12824300000000002 0.899414 0.434801 1.0000\n Cd Cd1 1.0 0.510057 0.550187 0.259755 1.0000\n Cd Cd2 1.0 0.969145 0.081122 0.202377 1.0000\n Cd Cd3 1.0 0.4899069999999999 0.4544860000000001 0.753233 1.0000\n Cd Cd4 1.0 0.010165999999999996 0.9495350000000002 0.765743 1.0000\n Tc Tc1 1.0 0.9947229999999999 0.5092790000000001 0.9985530000000004 1.0000\n Tc Tc2 1.0 0.5273 0.997892 0.506945 1.0000\n Tc Tc3 1.0 0.004368000000000001 0.47842500000000004 0.503447 1.0000\n Tc Tc4 1.0 0.48997 0.002765 0.0021430000000000012 1.0000\n O O1 1.0 0.7877509999999999 0.802137 0.05518 1.0000\n O O2 1.0 0.7112220000000001 0.288673 0.449361 1.0000\n O O3 1.0 0.20559899999999998 0.18484800000000004 0.562115 1.0000\n O O4 1.0 0.291458 0.7100930000000001 0.938531 1.0000\n O O5 1.0 0.194499 0.20541900000000005 0.9447660000000003 1.0000\n O O6 1.0 0.314229 0.687123 0.55267 1.0000\n O O7 1.0 0.8136329999999999 0.785431 0.44305700000000015 1.0000\n O O8 1.0 0.685916 0.309169 0.056926 1.0000\n O O9 1.0 0.38429299999999994 0.9626430000000002 0.2570970000000002 1.0000\n O O10 1.0 0.107507 0.464684 0.247233 1.0000\n O O11 1.0 0.61044 0.037936000000000004 0.754424 1.0000\n O O12 1.0 0.894571 0.5375540000000001 0.75331 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiCd4Tc4O12Nb\n_chemical_formula_sum \"Li1 Cd4 Tc4 O12 Nb1\"\n_cell_length_a 5.52414711\n_cell_length_b 5.608893130000001\n_cell_length_c 7.94369997\n_cell_angle_alpha 91.11645933999999\n_cell_angle_beta 87.9547835\n_cell_angle_gamma 89.97848791999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12824300000000002 0.899414 0.434801 1.0000\n Cd Cd1 1.0 0.510057 0.550187 0.259755 1.0000\n Cd Cd2 1.0 0.969145 0.081122 0.202377 1.0000\n Cd Cd3 1.0 0.4899069999999999 0.4544860000000001 0.753233 1.0000\n Cd Cd4 1.0 0.010165999999999996 0.9495350000000002 0.765743 1.0000\n Tc Tc1 1.0 0.9947229999999999 0.5092790000000001 0.9985530000000004 1.0000\n Tc Tc2 1.0 0.5273 0.997892 0.506945 1.0000\n Tc Tc3 1.0 0.004368000000000001 0.47842500000000004 0.503447 1.0000\n Tc Tc4 1.0 0.48997 0.002765 0.0021430000000000012 1.0000\n O O1 1.0 0.7877509999999999 0.802137 0.05518 1.0000\n O O2 1.0 0.7112220000000001 0.288673 0.449361 1.0000\n O O3 1.0 0.20559899999999998 0.18484800000000004 0.562115 1.0000\n O O4 1.0 0.291458 0.7100930000000001 0.938531 1.0000\n O O5 1.0 0.194499 0.20541900000000005 0.9447660000000003 1.0000\n O O6 1.0 0.314229 0.687123 0.55267 1.0000\n O O7 1.0 0.8136329999999999 0.785431 0.44305700000000015 1.0000\n O O8 1.0 0.685916 0.309169 0.056926 1.0000\n O O9 1.0 0.38429299999999994 0.9626430000000002 0.2570970000000002 1.0000\n O O10 1.0 0.107507 0.464684 0.247233 1.0000\n O O11 1.0 0.61044 0.037936000000000004 0.754424 1.0000\n O O12 1.0 0.894571 0.5375540000000001 0.75331 1.0000\n Nb Nb1 1.0 0.080587721 0.468270401 0.31410485400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9a6d60a-52cc-4f09-9ace-0deaac9cdafe", "mp_id": "mp-1040917", "action_prompt": "Insert a Ca atom in the line between atoms at indices 4 and 41, and the inserted atom must be 1.70 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Fe8P8O32\n_chemical_formula_sum \"Ca4 Fe8 P8 O32\"\n_cell_length_a 9.10227172\n_cell_length_b 9.10227172\n_cell_length_c 16.95686224\n_cell_angle_alpha 63.17755244\n_cell_angle_beta 63.17755244\n_cell_angle_gamma 32.23924191999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1674179999999999 0.5192730000000001 0.141139 1.0000\n Ca Ca2 1.0 0.48072699999999985 0.8325820000000002 0.358861 1.0000\n Ca Ca3 1.0 0.519273 0.16741799999999998 0.641139 1.0000\n Ca Ca4 1.0 0.8325819999999996 0.4807269999999999 0.858861 1.0000\n Fe Fe1 1.0 0.377274 0.806503 0.038942 1.0000\n Fe Fe2 1.0 0.19349699999999984 0.6227260000000002 0.461058 1.0000\n Fe Fe3 1.0 0.6227259999999998 0.19349700000000003 0.961058 1.0000\n Fe Fe4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.8065029999999996 0.37727400000000005 0.538942 1.0000\n Fe Fe6 1.0 0.6605760000000002 0.33942399999999995 0.75 1.0000\n Fe Fe7 1.0 0.3394239999999999 0.6605760000000003 0.25 1.0000\n Fe Fe8 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.48468699999999976 0.94725 0.13144 1.0000\n P P2 1.0 0.8039129999999997 0.22650700000000001 0.388558 1.0000\n P P3 1.0 0.5153130000000001 0.05275000000000003 0.86856 1.0000\n P P4 1.0 0.2265070000000001 0.803913 0.888558 1.0000\n P P5 1.0 0.9472499999999998 0.4846870000000001 0.63144 1.0000\n P P6 1.0 0.05274999999999998 0.515313 0.36856 1.0000\n P P7 1.0 0.19608699999999993 0.7734930000000001 0.611442 1.0000\n P P8 1.0 0.773493 0.196087 0.11144199999999999 1.0000\n O O1 1.0 0.1954240000000001 0.2989050000000001 0.8949759999999998 1.0000\n O O2 1.0 0.6550519999999999 0.17980800000000002 0.072414 1.0000\n O O3 1.0 0.298905 0.19542399999999996 0.394976 1.0000\n O O4 1.0 0.6406719999999999 0.200048 0.460585 1.0000\n O O5 1.0 0.6431209999999995 0.798222 0.946915 1.0000\n O O6 1.0 0.6584279999999999 0.4329230000000001 0.305527 1.0000\n O O7 1.0 0.7999519999999999 0.3593280000000001 0.039415 1.0000\n O O8 1.0 0.929139 0.11188900000000003 0.866811 1.0000\n O O9 1.0 0.359328 0.799952 0.539415 1.0000\n O O10 1.0 0.8201919999999998 0.3449479999999999 0.427586 1.0000\n O O11 1.0 0.631641 0.11776999999999997 0.856894 1.0000\n O O12 1.0 0.04726300000000003 0.39337600000000006 0.714527 1.0000\n O O13 1.0 0.3449479999999998 0.8201920000000001 0.927586 1.0000\n O O14 1.0 0.1118889999999999 0.9291390000000002 0.366811 1.0000\n O O15 1.0 0.8045760000000001 0.701095 0.105024 1.0000\n O O16 1.0 0.3683589999999999 0.8822300000000001 0.143106 1.0000\n O O17 1.0 0.39337599999999995 0.047262999999999986 0.214527 1.0000\n O O18 1.0 0.2000479999999999 0.640672 0.960585 1.0000\n O O19 1.0 0.11777000000000014 0.631641 0.356894 1.0000\n O O20 1.0 0.9527369999999997 0.6066240000000002 0.285473 1.0000\n O O21 1.0 0.888111 0.070861 0.633189 1.0000\n O O22 1.0 0.7982219999999988 0.6431210000000003 0.446915 1.0000\n O O23 1.0 0.07086100000000002 0.888111 0.133189 1.0000\n O O24 1.0 0.4329229999999999 0.6584280000000001 0.805527 1.0000\n O O25 1.0 0.179808 0.6550520000000001 0.572414 1.0000\n O O26 1.0 0.701095 0.8045760000000001 0.605024 1.0000\n O O27 1.0 0.6066239999999998 0.9527370000000003 0.785473 1.0000\n O O28 1.0 0.2017780000000001 0.356879 0.553085 1.0000\n O O29 1.0 0.35687900000000006 0.201778 0.053084999999999986 1.0000\n O O30 1.0 0.567077 0.34157200000000004 0.194473 1.0000\n O O31 1.0 0.3415720000000001 0.567077 0.694473 1.0000\n O O32 1.0 0.88223 0.36835899999999994 0.643106 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Fe8P8O32Ca\n_chemical_formula_sum \"Ca5 Fe8 P8 O32\"\n_cell_length_a 9.10227172\n_cell_length_b 9.10227172\n_cell_length_c 16.95686224\n_cell_angle_alpha 63.17755244\n_cell_angle_beta 63.17755244\n_cell_angle_gamma 32.23924191999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.1674179999999999 0.5192730000000001 0.141139 1.0000\n Ca Ca2 1.0 0.48072699999999985 0.8325820000000002 0.358861 1.0000\n Ca Ca3 1.0 0.519273 0.16741799999999998 0.641139 1.0000\n Ca Ca4 1.0 0.8325819999999996 0.4807269999999999 0.858861 1.0000\n Fe Fe1 1.0 0.377274 0.806503 0.038942 1.0000\n Fe Fe2 1.0 0.19349699999999984 0.6227260000000002 0.461058 1.0000\n Fe Fe3 1.0 0.6227259999999998 0.19349700000000003 0.961058 1.0000\n Fe Fe4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.8065029999999996 0.37727400000000005 0.538942 1.0000\n Fe Fe6 1.0 0.6605760000000002 0.33942399999999995 0.75 1.0000\n Fe Fe7 1.0 0.3394239999999999 0.6605760000000003 0.25 1.0000\n Fe Fe8 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n P P1 1.0 0.48468699999999976 0.94725 0.13144 1.0000\n P P2 1.0 0.8039129999999997 0.22650700000000001 0.388558 1.0000\n P P3 1.0 0.5153130000000001 0.05275000000000003 0.86856 1.0000\n P P4 1.0 0.2265070000000001 0.803913 0.888558 1.0000\n P P5 1.0 0.9472499999999998 0.4846870000000001 0.63144 1.0000\n P P6 1.0 0.05274999999999998 0.515313 0.36856 1.0000\n P P7 1.0 0.19608699999999993 0.7734930000000001 0.611442 1.0000\n P P8 1.0 0.773493 0.196087 0.11144199999999999 1.0000\n O O1 1.0 0.1954240000000001 0.2989050000000001 0.8949759999999998 1.0000\n O O2 1.0 0.6550519999999999 0.17980800000000002 0.072414 1.0000\n O O3 1.0 0.298905 0.19542399999999996 0.394976 1.0000\n O O4 1.0 0.6406719999999999 0.200048 0.460585 1.0000\n O O5 1.0 0.6431209999999995 0.798222 0.946915 1.0000\n O O6 1.0 0.6584279999999999 0.4329230000000001 0.305527 1.0000\n O O7 1.0 0.7999519999999999 0.3593280000000001 0.039415 1.0000\n O O8 1.0 0.929139 0.11188900000000003 0.866811 1.0000\n O O9 1.0 0.359328 0.799952 0.539415 1.0000\n O O10 1.0 0.8201919999999998 0.3449479999999999 0.427586 1.0000\n O O11 1.0 0.631641 0.11776999999999997 0.856894 1.0000\n O O12 1.0 0.04726300000000003 0.39337600000000006 0.714527 1.0000\n O O13 1.0 0.3449479999999998 0.8201920000000001 0.927586 1.0000\n O O14 1.0 0.1118889999999999 0.9291390000000002 0.366811 1.0000\n O O15 1.0 0.8045760000000001 0.701095 0.105024 1.0000\n O O16 1.0 0.3683589999999999 0.8822300000000001 0.143106 1.0000\n O O17 1.0 0.39337599999999995 0.047262999999999986 0.214527 1.0000\n O O18 1.0 0.2000479999999999 0.640672 0.960585 1.0000\n O O19 1.0 0.11777000000000014 0.631641 0.356894 1.0000\n O O20 1.0 0.9527369999999997 0.6066240000000002 0.285473 1.0000\n O O21 1.0 0.888111 0.070861 0.633189 1.0000\n O O22 1.0 0.7982219999999988 0.6431210000000003 0.446915 1.0000\n O O23 1.0 0.07086100000000002 0.888111 0.133189 1.0000\n O O24 1.0 0.4329229999999999 0.6584280000000001 0.805527 1.0000\n O O25 1.0 0.179808 0.6550520000000001 0.572414 1.0000\n O O26 1.0 0.701095 0.8045760000000001 0.605024 1.0000\n O O27 1.0 0.6066239999999998 0.9527370000000003 0.785473 1.0000\n O O28 1.0 0.2017780000000001 0.356879 0.553085 1.0000\n O O29 1.0 0.35687900000000006 0.201778 0.053084999999999986 1.0000\n O O30 1.0 0.567077 0.34157200000000004 0.194473 1.0000\n O O31 1.0 0.3415720000000001 0.567077 0.694473 1.0000\n O O32 1.0 0.88223 0.36835899999999994 0.643106 1.0000\n Ca Ca5 1.0 0.46272644399999974 0.7733364540000002 0.12176051900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a9df4fd-b5d4-4643-8cef-0514d894c9c8", "mp_id": "mp-1180897", "action_prompt": "Insert a U atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.21 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2PdN2Cl2O4\n_chemical_formula_sum \"K2 Pd1 N2 Cl2 O4\"\n_cell_length_a 4.732359\n_cell_length_b 7.05971384\n_cell_length_c 7.877666200000001\n_cell_angle_alpha 67.3422171\n_cell_angle_beta 75.08665789\n_cell_angle_gamma 81.19090223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8567130000000001 0.32340500000000016 0.3320779999999998 1.0000\n K K2 1.0 0.143287 0.6765950000000001 0.6679219999999999 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.0 0.0 1.0000\n N N1 1.0 0.6998289999999999 0.27433600000000014 0.8724019999999997 1.0000\n N N2 1.0 0.300171 0.725664 0.127598 1.0000\n Cl Cl1 1.0 0.4359489999999999 0.02886500000000001 0.2931659999999999 1.0000\n Cl Cl2 1.0 0.5640509999999996 0.9711350000000002 0.7068339999999997 1.0000\n O O1 1.0 0.6647270000000002 0.39688500000000015 0.7126389999999997 1.0000\n O O2 1.0 0.13894299999999998 0.680229 0.047562 1.0000\n O O3 1.0 0.8610569999999999 0.319771 0.952438 1.0000\n O O4 1.0 0.33527299999999993 0.603115 0.287361 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2PdN2Cl2O4U\n_chemical_formula_sum \"K2 Pd1 N2 Cl2 O4 U1\"\n_cell_length_a 4.732359\n_cell_length_b 7.05971384\n_cell_length_c 7.877666200000001\n_cell_angle_alpha 67.3422171\n_cell_angle_beta 75.08665789\n_cell_angle_gamma 81.19090223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8567130000000001 0.32340500000000016 0.3320779999999998 1.0000\n K K2 1.0 0.143287 0.6765950000000001 0.6679219999999999 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.0 0.0 1.0000\n N N1 1.0 0.6998289999999999 0.27433600000000014 0.8724019999999997 1.0000\n N N2 1.0 0.300171 0.725664 0.127598 1.0000\n Cl Cl1 1.0 0.4359489999999999 0.02886500000000001 0.2931659999999999 1.0000\n Cl Cl2 1.0 0.5640509999999996 0.9711350000000002 0.7068339999999997 1.0000\n O O1 1.0 0.6647270000000002 0.39688500000000015 0.7126389999999997 1.0000\n O O2 1.0 0.13894299999999998 0.680229 0.047562 1.0000\n O O3 1.0 0.8610569999999999 0.319771 0.952438 1.0000\n O O4 1.0 0.33527299999999993 0.603115 0.287361 1.0000\n U U1 1.0 0.40668526400000005 0.8609770400000001 0.6922809119999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1fae8aa-9ada-408c-b830-5c117f6e60bc", "mp_id": "mp-1290409", "action_prompt": "Insert a Pr atom in the line between atoms at indices 1 and 2, and the inserted atom must be 1.74 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16\"\n_cell_length_a 6.09914414\n_cell_length_b 6.09721732\n_cell_length_c 10.77720194\n_cell_angle_alpha 90.38703345\n_cell_angle_beta 72.8532928\n_cell_angle_gamma 62.07008206999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.50027 0.7497460000000001 0.249975 1.0000\n Li Li2 1.0 0.4999830000000001 0.250134 0.750028 1.0000\n Li Li3 1.0 0.527341 0.969112 0.9848169999999999 1.0000\n Li Li4 1.0 0.4725559999999999 0.531079 0.515206 1.0000\n Li Li5 1.0 0.9999790000000002 0.750082 0.750042 1.0000\n Li Li6 1.0 0.999672 0.250061 0.250045 1.0000\n Li Li7 1.0 0.016343999999999997 0.487212 0.014998 1.0000\n Li Li8 1.0 0.9834819999999997 0.012984000000000011 0.484967 1.0000\n Mn Mn1 1.0 0.501565 0.49844800000000006 0.001111 1.0000\n Mn Mn2 1.0 0.49858200000000014 0.001487999999999989 0.498831 1.0000\n Mn Mn3 1.0 0.50007 0.7500179999999999 0.750052 1.0000\n Mn Mn4 1.0 0.00041699999999991673 0.7498930000000001 0.250014 1.0000\n Mn Mn5 1.0 0.00022499999999997587 0.24982600000000002 0.749893 1.0000\n Mn Mn6 1.0 0.499388 0.24977700000000003 0.24992200000000003 1.0000\n Sb Sb1 1.0 0.0011919999999999975 0.499306 0.500143 1.0000\n Sb Sb2 1.0 0.998677 0.0008559999999999884 0.999949 1.0000\n O O1 1.0 0.28048699999999993 0.866593 0.642044 1.0000\n O O2 1.0 0.22479999999999997 0.4208 0.142133 1.0000\n O O3 1.0 0.7752999999999998 0.078939 0.357701 1.0000\n O O4 1.0 0.7197010000000007 0.6333649999999998 0.8579299999999999 1.0000\n O O5 1.0 0.23472599999999985 0.656521 0.879845 1.0000\n O O6 1.0 0.22544600000000004 0.151043 0.386784 1.0000\n O O7 1.0 0.7643720000000003 0.8750499999999999 0.11377800000000002 1.0000\n O O8 1.0 0.76139 0.378904 0.613567 1.0000\n O O9 1.0 0.765501 0.11158199999999995 0.886398 1.0000\n O O10 1.0 0.7792010000000001 0.613031 0.37907 1.0000\n O O11 1.0 0.774298 0.348985 0.113394 1.0000\n O O12 1.0 0.7652799999999998 0.843657 0.620171 1.0000\n O O13 1.0 0.23849499999999998 0.12130200000000001 0.886507 1.0000\n O O14 1.0 0.23571199999999995 0.624824 0.386185 1.0000\n O O15 1.0 0.22095000000000017 0.8868709999999999 0.12091499999999998 1.0000\n O O16 1.0 0.23458899999999985 0.38850900000000005 0.613584 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16Pr\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16 Pr1\"\n_cell_length_a 6.09914414\n_cell_length_b 6.09721732\n_cell_length_c 10.77720194\n_cell_angle_alpha 90.38703345\n_cell_angle_beta 72.8532928\n_cell_angle_gamma 62.07008206999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.50027 0.7497460000000001 0.249975 1.0000\n Li Li2 1.0 0.4999830000000001 0.250134 0.750028 1.0000\n Li Li3 1.0 0.527341 0.969112 0.9848169999999999 1.0000\n Li Li4 1.0 0.4725559999999999 0.531079 0.515206 1.0000\n Li Li5 1.0 0.9999790000000002 0.750082 0.750042 1.0000\n Li Li6 1.0 0.999672 0.250061 0.250045 1.0000\n Li Li7 1.0 0.016343999999999997 0.487212 0.014998 1.0000\n Li Li8 1.0 0.9834819999999997 0.012984000000000011 0.484967 1.0000\n Mn Mn1 1.0 0.501565 0.49844800000000006 0.001111 1.0000\n Mn Mn2 1.0 0.49858200000000014 0.001487999999999989 0.498831 1.0000\n Mn Mn3 1.0 0.50007 0.7500179999999999 0.750052 1.0000\n Mn Mn4 1.0 0.00041699999999991673 0.7498930000000001 0.250014 1.0000\n Mn Mn5 1.0 0.00022499999999997587 0.24982600000000002 0.749893 1.0000\n Mn Mn6 1.0 0.499388 0.24977700000000003 0.24992200000000003 1.0000\n Sb Sb1 1.0 0.0011919999999999975 0.499306 0.500143 1.0000\n Sb Sb2 1.0 0.998677 0.0008559999999999884 0.999949 1.0000\n O O1 1.0 0.28048699999999993 0.866593 0.642044 1.0000\n O O2 1.0 0.22479999999999997 0.4208 0.142133 1.0000\n O O3 1.0 0.7752999999999998 0.078939 0.357701 1.0000\n O O4 1.0 0.7197010000000007 0.6333649999999998 0.8579299999999999 1.0000\n O O5 1.0 0.23472599999999985 0.656521 0.879845 1.0000\n O O6 1.0 0.22544600000000004 0.151043 0.386784 1.0000\n O O7 1.0 0.7643720000000003 0.8750499999999999 0.11377800000000002 1.0000\n O O8 1.0 0.76139 0.378904 0.613567 1.0000\n O O9 1.0 0.765501 0.11158199999999995 0.886398 1.0000\n O O10 1.0 0.7792010000000001 0.613031 0.37907 1.0000\n O O11 1.0 0.774298 0.348985 0.113394 1.0000\n O O12 1.0 0.7652799999999998 0.843657 0.620171 1.0000\n O O13 1.0 0.23849499999999998 0.12130200000000001 0.886507 1.0000\n O O14 1.0 0.23571199999999995 0.624824 0.386185 1.0000\n O O15 1.0 0.22095000000000017 0.8868709999999999 0.12091499999999998 1.0000\n O O16 1.0 0.23458899999999985 0.38850900000000005 0.613584 1.0000\n Pr Pr1 1.0 0.509230004 0.493148564 0.829386682 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b70a481-45a7-4790-aa23-5c6b9d5ca233", "mp_id": "mp-1208402", "action_prompt": "Insert a Tl atom in the line between atoms at indices 10 and 7, and the inserted atom must be 3.00 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Pb2I12\n_chemical_formula_sum \"U2 Pb2 I12\"\n_cell_length_a 7.62870236\n_cell_length_b 7.646974490000001\n_cell_length_c 14.14774958\n_cell_angle_alpha 90.02645336999998\n_cell_angle_beta 89.93478277000001\n_cell_angle_gamma 119.88829596999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.5 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.6673787000000003 0.3347157 0.75014337 1.0000\n Pb Pb2 1.0 0.3326213 0.6652843 0.24985663 1.0000\n I I1 1.0 0.6668691100000004 0.98111993 0.6212401000000003 1.0000\n I I2 1.0 0.3331308900000002 0.01888007 0.3787599 1.0000\n I I3 1.0 0.020321229999999947 0.6863403499999999 0.62092535 1.0000\n I I4 1.0 0.66586203 0.68626164 0.8791745700000002 1.0000\n I I5 1.0 0.9796787700000004 0.31365965 0.3790746500000002 1.0000\n I I6 1.0 0.3341379700000002 0.31373836 0.12082543000000004 1.0000\n I I7 1.0 0.31719301000000016 0.33532718 0.6218788300000003 1.0000\n I I8 1.0 0.018164649999999994 0.3352958 0.8782748100000003 1.0000\n I I9 1.0 0.6828069900000003 0.6646728200000002 0.37812117 1.0000\n I I10 1.0 0.9818353500000003 0.6647042 0.12172519000000004 1.0000\n I I11 1.0 0.3140770800000002 0.98073827 0.87871965 1.0000\n I I12 1.0 0.6859229200000002 0.01926173 0.12128035000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Pb2I12Tl\n_chemical_formula_sum \"U2 Pb2 I12 Tl1\"\n_cell_length_a 7.62870236\n_cell_length_b 7.646974490000001\n_cell_length_c 14.14774958\n_cell_angle_alpha 90.02645336999998\n_cell_angle_beta 89.93478277000001\n_cell_angle_gamma 119.88829596999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.5 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.6673787000000003 0.3347157 0.75014337 1.0000\n Pb Pb2 1.0 0.3326213 0.6652843 0.24985663 1.0000\n I I1 1.0 0.6668691100000004 0.98111993 0.6212401000000003 1.0000\n I I2 1.0 0.3331308900000002 0.01888007 0.3787599 1.0000\n I I3 1.0 0.020321229999999947 0.6863403499999999 0.62092535 1.0000\n I I4 1.0 0.66586203 0.68626164 0.8791745700000002 1.0000\n I I5 1.0 0.9796787700000004 0.31365965 0.3790746500000002 1.0000\n I I6 1.0 0.3341379700000002 0.31373836 0.12082543000000004 1.0000\n I I7 1.0 0.31719301000000016 0.33532718 0.6218788300000003 1.0000\n I I8 1.0 0.018164649999999994 0.3352958 0.8782748100000003 1.0000\n I I9 1.0 0.6828069900000003 0.6646728200000002 0.37812117 1.0000\n I I10 1.0 0.9818353500000003 0.6647042 0.12172519000000004 1.0000\n I I11 1.0 0.3140770800000002 0.98073827 0.87871965 1.0000\n I I12 1.0 0.6859229200000002 0.01926173 0.12128035000000004 1.0000\n Tl Tl1 1.0 0.54836057026 0.5679967269799999 0.7924659056200003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3331f285-331d-48a8-bc4e-0050fb9f8189", "mp_id": "mp-636946", "action_prompt": "Insert a Tc atom in the line between atoms at indices 1 and 12, and the inserted atom must be 2.19 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Ge10\n_chemical_formula_sum \"Fe12 Ge10\"\n_cell_length_a 6.30166754\n_cell_length_b 6.30166754\n_cell_length_c 7.797893349999999\n_cell_angle_alpha 74.68624363\n_cell_angle_beta 74.68624363\n_cell_angle_gamma 76.65132412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.12365599999999996 0.123656 0.98271 1.0000\n Fe Fe2 1.0 0.9762469999999999 0.4556160000000001 0.175548 1.0000\n Fe Fe3 1.0 0.421291 0.421291 0.27883 1.0000\n Fe Fe4 1.0 0.25234300000000004 0.7476570000000001 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.578709 0.578709 0.72117 1.0000\n Fe Fe6 1.0 0.023752999999999937 0.5443840000000002 0.824452 1.0000\n Fe Fe7 1.0 0.8763439999999998 0.8763440000000001 0.01729 1.0000\n Fe Fe8 1.0 0.45561599999999997 0.976247 0.175548 1.0000\n Fe Fe9 1.0 0.747657 0.252343 0.49999999999999994 1.0000\n Fe Fe10 1.0 0.5443839999999998 0.023753000000000007 0.824452 1.0000\n Fe Fe11 1.0 0.5 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 1.7617924423622583e-17 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.34356099999999995 0.343561 0.627416 1.0000\n Ge Ge2 1.0 0.3641550000000002 0.364155 0.994009 1.0000\n Ge Ge3 1.0 0.24270900000000004 0.84711 0.787292 1.0000\n Ge Ge4 1.0 0.14942599999999998 0.149426 0.399257 1.0000\n Ge Ge5 1.0 0.84711 0.242709 0.787292 1.0000\n Ge Ge6 1.0 0.6358449999999999 0.635845 0.005991 1.0000\n Ge Ge7 1.0 0.15288999999999997 0.7572910000000002 0.212708 1.0000\n Ge Ge8 1.0 0.8505739999999999 0.850574 0.600743 1.0000\n Ge Ge9 1.0 0.6564389999999999 0.656439 0.372584 1.0000\n Ge Ge10 1.0 0.7572909999999998 0.15289000000000003 0.212708 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Ge10Tc\n_chemical_formula_sum \"Fe12 Ge10 Tc1\"\n_cell_length_a 6.30166754\n_cell_length_b 6.30166754\n_cell_length_c 7.797893349999999\n_cell_angle_alpha 74.68624363\n_cell_angle_beta 74.68624363\n_cell_angle_gamma 76.65132412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.12365599999999996 0.123656 0.98271 1.0000\n Fe Fe2 1.0 0.9762469999999999 0.4556160000000001 0.175548 1.0000\n Fe Fe3 1.0 0.421291 0.421291 0.27883 1.0000\n Fe Fe4 1.0 0.25234300000000004 0.7476570000000001 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.578709 0.578709 0.72117 1.0000\n Fe Fe6 1.0 0.023752999999999937 0.5443840000000002 0.824452 1.0000\n Fe Fe7 1.0 0.8763439999999998 0.8763440000000001 0.01729 1.0000\n Fe Fe8 1.0 0.45561599999999997 0.976247 0.175548 1.0000\n Fe Fe9 1.0 0.747657 0.252343 0.49999999999999994 1.0000\n Fe Fe10 1.0 0.5443839999999998 0.023753000000000007 0.824452 1.0000\n Fe Fe11 1.0 0.5 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 1.7617924423622583e-17 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.34356099999999995 0.343561 0.627416 1.0000\n Ge Ge2 1.0 0.3641550000000002 0.364155 0.994009 1.0000\n Ge Ge3 1.0 0.24270900000000004 0.84711 0.787292 1.0000\n Ge Ge4 1.0 0.14942599999999998 0.149426 0.399257 1.0000\n Ge Ge5 1.0 0.84711 0.242709 0.787292 1.0000\n Ge Ge6 1.0 0.6358449999999999 0.635845 0.005991 1.0000\n Ge Ge7 1.0 0.15288999999999997 0.7572910000000002 0.212708 1.0000\n Ge Ge8 1.0 0.8505739999999999 0.850574 0.600743 1.0000\n Ge Ge9 1.0 0.6564389999999999 0.656439 0.372584 1.0000\n Ge Ge10 1.0 0.7572909999999998 0.15289000000000003 0.212708 1.0000\n Tc Tc1 1.0 0.676986522 0.4026139850000001 0.38928156399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59e88acb-af9c-457e-a4c2-06915201d8c7", "mp_id": "mp-1188515", "action_prompt": "Insert a Tl atom in the line between atoms at indices 14 and 7, and the inserted atom must be 0.48 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4In2Os2O12\n_chemical_formula_sum \"Ca4 In2 Os2 O12\"\n_cell_length_a 5.543428\n_cell_length_b 5.75755\n_cell_length_c 9.64876458\n_cell_angle_alpha 90.0\n_cell_angle_beta 124.4938725\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.231832 0.441572 0.748766 1.0000\n Ca Ca2 1.0 0.2318320000000001 0.058428 0.24876600000000007 1.0000\n Ca Ca3 1.0 0.7681679999999999 0.558428 0.251234 1.0000\n Ca Ca4 1.0 0.7681679999999999 0.941572 0.751234 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n In In2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Os Os1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Os Os2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.767029 0.18975199999999998 0.557059 1.0000\n O O2 1.0 0.767029 0.310248 0.05705900000000002 1.0000\n O O3 1.0 0.23297100000000018 0.8102479999999999 0.44294100000000014 1.0000\n O O4 1.0 0.2329710000000004 0.689752 0.9429410000000004 1.0000\n O O5 1.0 0.8770220000000005 0.712131 0.5591250000000003 1.0000\n O O6 1.0 0.877022 0.7878689999999998 0.05912500000000002 1.0000\n O O7 1.0 0.12297800000000017 0.287869 0.4408750000000002 1.0000\n O O8 1.0 0.12297799999999996 0.212131 0.940875 1.0000\n O O9 1.0 0.3468650000000002 0.040264 0.736527 1.0000\n O O10 1.0 0.346865 0.459736 0.23652700000000007 1.0000\n O O11 1.0 0.6531350000000001 0.959736 0.2634730000000002 1.0000\n O O12 1.0 0.6531350000000002 0.5402639999999999 0.7634730000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4In2Os2O12Tl\n_chemical_formula_sum \"Ca4 In2 Os2 O12 Tl1\"\n_cell_length_a 5.543428\n_cell_length_b 5.75755\n_cell_length_c 9.64876458\n_cell_angle_alpha 90.0\n_cell_angle_beta 124.4938725\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.231832 0.441572 0.748766 1.0000\n Ca Ca2 1.0 0.2318320000000001 0.058428 0.24876600000000007 1.0000\n Ca Ca3 1.0 0.7681679999999999 0.558428 0.251234 1.0000\n Ca Ca4 1.0 0.7681679999999999 0.941572 0.751234 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n In In2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Os Os1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Os Os2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.767029 0.18975199999999998 0.557059 1.0000\n O O2 1.0 0.767029 0.310248 0.05705900000000002 1.0000\n O O3 1.0 0.23297100000000018 0.8102479999999999 0.44294100000000014 1.0000\n O O4 1.0 0.2329710000000004 0.689752 0.9429410000000004 1.0000\n O O5 1.0 0.8770220000000005 0.712131 0.5591250000000003 1.0000\n O O6 1.0 0.877022 0.7878689999999998 0.05912500000000002 1.0000\n O O7 1.0 0.12297800000000017 0.287869 0.4408750000000002 1.0000\n O O8 1.0 0.12297799999999996 0.212131 0.940875 1.0000\n O O9 1.0 0.3468650000000002 0.040264 0.736527 1.0000\n O O10 1.0 0.346865 0.459736 0.23652700000000007 1.0000\n O O11 1.0 0.6531350000000001 0.959736 0.2634730000000002 1.0000\n O O12 1.0 0.6531350000000002 0.5402639999999999 0.7634730000000003 1.0000\n Tl Tl1 1.0 0.09358625800000007 0.219068309 0.4550058750000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49c5a6d0-d610-4992-96b0-17bf61861fa5", "mp_id": "mp-1232328", "action_prompt": "Insert a Y atom in the line between atoms at indices 3 and 5, and the inserted atom must be 2.42 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu3Sb4O6F6\n_chemical_formula_sum \"Cu3 Sb4 O6 F6\"\n_cell_length_a 7.0716257\n_cell_length_b 7.0716257\n_cell_length_c 7.0716257\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.6727260000000002 0.672726 0.672726 1.0000\n Sb Sb2 1.0 0.327274 0.0 0.0 1.0000\n Sb Sb3 1.0 0.0 0.327274 0.0 1.0000\n Sb Sb4 1.0 0.0 0.0 0.327274 1.0000\n O O1 1.0 0.746645 0.746645 0.0 1.0000\n O O2 1.0 0.253355 0.0 0.253355 1.0000\n O O3 1.0 0.0 0.253355 0.253355 1.0000\n O O4 1.0 0.253355 0.253355 0.0 1.0000\n O O5 1.0 0.746645 0.0 0.746645 1.0000\n O O6 1.0 0.0 0.746645 0.746645 1.0000\n F F1 1.0 0.4999999999999999 0.25 0.75 1.0000\n F F2 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n F F3 1.0 0.7500000000000001 0.49999999999999994 0.25 1.0000\n F F4 1.0 0.49999999999999994 0.7500000000000001 0.25 1.0000\n F F5 1.0 0.25 0.49999999999999994 0.75 1.0000\n F F6 1.0 0.25000000000000006 0.7500000000000001 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu3Sb4O6F6Y\n_chemical_formula_sum \"Cu3 Sb4 O6 F6 Y1\"\n_cell_length_a 7.0716257\n_cell_length_b 7.0716257\n_cell_length_c 7.0716257\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.6727260000000002 0.672726 0.672726 1.0000\n Sb Sb2 1.0 0.327274 0.0 0.0 1.0000\n Sb Sb3 1.0 0.0 0.327274 0.0 1.0000\n Sb Sb4 1.0 0.0 0.0 0.327274 1.0000\n O O1 1.0 0.746645 0.746645 0.0 1.0000\n O O2 1.0 0.253355 0.0 0.253355 1.0000\n O O3 1.0 0.0 0.253355 0.253355 1.0000\n O O4 1.0 0.253355 0.253355 0.0 1.0000\n O O5 1.0 0.746645 0.0 0.746645 1.0000\n O O6 1.0 0.0 0.746645 0.746645 1.0000\n F F1 1.0 0.4999999999999999 0.25 0.75 1.0000\n F F2 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n F F3 1.0 0.7500000000000001 0.49999999999999994 0.25 1.0000\n F F4 1.0 0.49999999999999994 0.7500000000000001 0.25 1.0000\n F F5 1.0 0.25 0.49999999999999994 0.75 1.0000\n F F6 1.0 0.25000000000000006 0.7500000000000001 0.49999999999999994 1.0000\n Y Y1 1.0 0.31483576800000007 0.48894553600000007 0.314835768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05922846-33f6-4315-9f34-36b38468a64a", "mp_id": "mp-1225817", "action_prompt": "Insert a Es atom in the line between atoms at indices 2 and 7, and the inserted atom must be 4.47 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Fe4Co4B2\n_chemical_formula_sum \"Dy2 Fe4 Co4 B2\"\n_cell_length_a 5.06930308\n_cell_length_b 5.04179819\n_cell_length_c 6.84308372\n_cell_angle_alpha 89.99078127\n_cell_angle_beta 90.04833519999998\n_cell_angle_gamma 119.85780878999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.9988930000000001 0.999424 0.002434 1.0000\n Dy Dy2 1.0 0.000747 0.00036099999999999994 0.49368 1.0000\n Fe Fe1 1.0 0.501354 0.0006170000000000001 0.713159 1.0000\n Fe Fe2 1.0 0.501335 0.500765 0.713194 1.0000\n Fe Fe3 1.0 0.334521 0.667129 0.002779 1.0000\n Fe Fe4 1.0 0.663211 0.331624 0.002998 1.0000\n Co Co1 1.0 0.9991390000000001 0.499599 0.287451 1.0000\n Co Co2 1.0 0.499422 0.9997809999999999 0.288935 1.0000\n Co Co3 1.0 0.4994800000000001 0.49975100000000006 0.288844 1.0000\n Co Co4 1.0 0.001142999999999969 0.500629 0.712669 1.0000\n B B1 1.0 0.331022 0.665613 0.496945 1.0000\n B B2 1.0 0.669534 0.334707 0.496914 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Fe4Co4B2Es\n_chemical_formula_sum \"Dy2 Fe4 Co4 B2 Es1\"\n_cell_length_a 5.06930308\n_cell_length_b 5.04179819\n_cell_length_c 6.84308372\n_cell_angle_alpha 89.99078127\n_cell_angle_beta 90.04833519999998\n_cell_angle_gamma 119.85780878999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.9988930000000001 0.999424 0.002434 1.0000\n Dy Dy2 1.0 0.000747 0.00036099999999999994 0.49368 1.0000\n Fe Fe1 1.0 0.501354 0.0006170000000000001 0.713159 1.0000\n Fe Fe2 1.0 0.501335 0.500765 0.713194 1.0000\n Fe Fe3 1.0 0.334521 0.667129 0.002779 1.0000\n Fe Fe4 1.0 0.663211 0.331624 0.002998 1.0000\n Co Co1 1.0 0.9991390000000001 0.499599 0.287451 1.0000\n Co Co2 1.0 0.499422 0.9997809999999999 0.288935 1.0000\n Co Co3 1.0 0.4994800000000001 0.49975100000000006 0.288844 1.0000\n Co Co4 1.0 0.001142999999999969 0.500629 0.712669 1.0000\n B B1 1.0 0.331022 0.665613 0.496945 1.0000\n B B2 1.0 0.669534 0.334707 0.496914 1.0000\n Es Es1 1.0 0.49986829199999994 0.7689741159999999 0.38693074399999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd080e1f-ffa8-408f-8437-5a97bed8fd81", "mp_id": "mp-4647", "action_prompt": "Insert a Nh atom in the line between atoms at indices 1 and 0, and the inserted atom must be 4.61 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Cu8Se6\n_chemical_formula_sum \"K3 Cu8 Se6\"\n_cell_length_a 9.22750883\n_cell_length_b 9.22750883\n_cell_length_c 10.12313235\n_cell_angle_alpha 75.13046743\n_cell_angle_beta 75.13046743\n_cell_angle_gamma 24.949460250000026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.690657 0.690657 0.6990439999999999 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.3093429999999999 0.309343 0.300956 1.0000\n Cu Cu1 1.0 0.104552 0.104552 0.217316 1.0000\n Cu Cu2 1.0 0.517024 0.517024 0.362654 1.0000\n Cu Cu3 1.0 0.895448 0.8954479999999999 0.782684 1.0000\n Cu Cu4 1.0 0.07903000000000004 0.07903 0.47227499999999994 1.0000\n Cu Cu5 1.0 0.9209700000000001 0.92097 0.527725 1.0000\n Cu Cu6 1.0 0.697742 0.697742 0.088724 1.0000\n Cu Cu7 1.0 0.482976 0.48297600000000007 0.637346 1.0000\n Cu Cu8 1.0 0.3022579999999998 0.3022580000000001 0.911276 1.0000\n Se Se1 1.0 0.039161999999999995 0.03916200000000003 0.7155969999999999 1.0000\n Se Se2 1.0 0.6568719999999999 0.656872 0.35339499999999996 1.0000\n Se Se3 1.0 0.3431280000000001 0.343128 0.646605 1.0000\n Se Se4 1.0 0.9608379999999999 0.960838 0.28440299999999996 1.0000\n Se Se5 1.0 0.8412710000000002 0.8412709999999997 0.024263 1.0000\n Se Se6 1.0 0.15872900000000004 0.15872899999999998 0.975737 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Cu8Se6Nh\n_chemical_formula_sum \"K3 Cu8 Se6 Nh1\"\n_cell_length_a 9.22750883\n_cell_length_b 9.22750883\n_cell_length_c 10.12313235\n_cell_angle_alpha 75.13046743\n_cell_angle_beta 75.13046743\n_cell_angle_gamma 24.949460250000026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.690657 0.690657 0.6990439999999999 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.3093429999999999 0.309343 0.300956 1.0000\n Cu Cu1 1.0 0.104552 0.104552 0.217316 1.0000\n Cu Cu2 1.0 0.517024 0.517024 0.362654 1.0000\n Cu Cu3 1.0 0.895448 0.8954479999999999 0.782684 1.0000\n Cu Cu4 1.0 0.07903000000000004 0.07903 0.47227499999999994 1.0000\n Cu Cu5 1.0 0.9209700000000001 0.92097 0.527725 1.0000\n Cu Cu6 1.0 0.697742 0.697742 0.088724 1.0000\n Cu Cu7 1.0 0.482976 0.48297600000000007 0.637346 1.0000\n Cu Cu8 1.0 0.3022579999999998 0.3022580000000001 0.911276 1.0000\n Se Se1 1.0 0.039161999999999995 0.03916200000000003 0.7155969999999999 1.0000\n Se Se2 1.0 0.6568719999999999 0.656872 0.35339499999999996 1.0000\n Se Se3 1.0 0.3431280000000001 0.343128 0.646605 1.0000\n Se Se4 1.0 0.9608379999999999 0.960838 0.28440299999999996 1.0000\n Se Se5 1.0 0.8412710000000002 0.8412709999999997 0.024263 1.0000\n Se Se6 1.0 0.15872900000000004 0.15872899999999998 0.975737 1.0000\n Nh Nh1 1.0 0.6018108379999997 0.601810838 0.37328949599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d96f523-1d40-415c-bafb-f24192ce4566", "mp_id": "mp-1026788", "action_prompt": "Insert a Cf atom in the line between atoms at indices 10 and 2, and the inserted atom must be 1.36 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaMg14Ga\n_chemical_formula_sum \"La1 Mg14 Ga1\"\n_cell_length_a 6.54181914\n_cell_length_b 6.54181858\n_cell_length_c 10.3752619\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18124585999999998 0.84062243 0.125 1.0000\n Mg Mg2 1.0 0.16101504 0.83050702 0.625 1.0000\n Mg Mg3 1.0 0.6593775699999999 0.3187541400000001 0.125 1.0000\n Mg Mg4 1.0 0.66949298 0.33898496 0.625 1.0000\n Mg Mg5 1.0 0.6593775699999999 0.84062243 0.125 1.0000\n Mg Mg6 1.0 0.66949298 0.83050702 0.625 1.0000\n Mg Mg7 1.0 0.33394599 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg8 1.0 0.33394599 0.16605401000000003 0.86391931 1.0000\n Mg Mg9 1.0 0.33394599 0.66789298 0.38608069000000006 1.0000\n Mg Mg10 1.0 0.33394599 0.66789298 0.86391931 1.0000\n Mg Mg11 1.0 0.83210702 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg12 1.0 0.83210702 0.16605401000000003 0.86391931 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36461694 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88538306 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaMg14GaCf\n_chemical_formula_sum \"La1 Mg14 Ga1 Cf1\"\n_cell_length_a 6.54181914\n_cell_length_b 6.54181858\n_cell_length_c 10.3752619\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18124585999999998 0.84062243 0.125 1.0000\n Mg Mg2 1.0 0.16101504 0.83050702 0.625 1.0000\n Mg Mg3 1.0 0.6593775699999999 0.3187541400000001 0.125 1.0000\n Mg Mg4 1.0 0.66949298 0.33898496 0.625 1.0000\n Mg Mg5 1.0 0.6593775699999999 0.84062243 0.125 1.0000\n Mg Mg6 1.0 0.66949298 0.83050702 0.625 1.0000\n Mg Mg7 1.0 0.33394599 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg8 1.0 0.33394599 0.16605401000000003 0.86391931 1.0000\n Mg Mg9 1.0 0.33394599 0.66789298 0.38608069000000006 1.0000\n Mg Mg10 1.0 0.33394599 0.66789298 0.86391931 1.0000\n Mg Mg11 1.0 0.83210702 0.16605401000000003 0.38608069000000006 1.0000\n Mg Mg12 1.0 0.83210702 0.16605401000000003 0.86391931 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36461694 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88538306 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n Cf Cf1 1.0 0.2587210267500001 0.7386300874 0.75998941015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfb3f3d4-9e2e-415d-a31d-6f522dbec24f", "mp_id": "mp-1106174", "action_prompt": "Insert a Sb atom in the line between atoms at indices 1 and 8, and the inserted atom must be 0.97 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb14Rh6\n_chemical_formula_sum \"Tb14 Rh6\"\n_cell_length_a 6.19766051\n_cell_length_b 9.79902498\n_cell_length_c 9.798996650000001\n_cell_angle_alpha 120.00022491999995\n_cell_angle_beta 90.00107083000002\n_cell_angle_gamma 90.00095888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.46163455000000003 0.33337881999999996 0.6666582599999996 1.0000\n Tb Tb2 1.0 0.96164499 0.6666261799999998 0.3333482099999998 1.0000\n Tb Tb3 1.0 0.25373777 0.1237920099999999 0.87625385 1.0000\n Tb Tb4 1.0 0.25371549 0.7524253500000002 0.87618774 1.0000\n Tb Tb5 1.0 0.25373475 0.12383078000000002 0.24756667 1.0000\n Tb Tb6 1.0 0.75373048 0.87624599 0.12373540999999999 1.0000\n Tb Tb7 1.0 0.7537116 0.2475321 0.12379482 1.0000\n Tb Tb8 1.0 0.75372346 0.8762033500000002 0.7524822399999997 1.0000\n Tb Tb9 1.0 0.4420232 0.54105695 0.45894788999999986 1.0000\n Tb Tb10 1.0 0.4420878700000001 0.9178821000000001 0.45894741 1.0000\n Tb Tb11 1.0 0.44204673000000005 0.54105856 0.0821266 1.0000\n Tb Tb12 1.0 0.9420254400000003 0.45887209000000007 0.54111076 1.0000\n Tb Tb13 1.0 0.9420967400000001 0.08225265 0.54111926 1.0000\n Tb Tb14 1.0 0.9420432 0.45887031000000006 0.91774244 1.0000\n Rh Rh1 1.0 0.18133765 0.81056257 0.18941578 1.0000\n Rh Rh2 1.0 0.18133392 0.37887777 0.18948629 1.0000\n Rh Rh3 1.0 0.18135103 0.81050908 0.62113121 1.0000\n Rh Rh4 1.0 0.6813412100000001 0.18950331999999995 0.8104927699999999 1.0000\n Rh Rh5 1.0 0.6813402700000002 0.62095936 0.81042438 1.0000\n Rh Rh6 1.0 0.6813396400000002 0.18956266 0.37902798 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb14Rh6Sb\n_chemical_formula_sum \"Tb14 Rh6 Sb1\"\n_cell_length_a 6.19766051\n_cell_length_b 9.79902498\n_cell_length_c 9.798996650000001\n_cell_angle_alpha 120.00022491999995\n_cell_angle_beta 90.00107083000002\n_cell_angle_gamma 90.00095888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.46163455000000003 0.33337881999999996 0.6666582599999996 1.0000\n Tb Tb2 1.0 0.96164499 0.6666261799999998 0.3333482099999998 1.0000\n Tb Tb3 1.0 0.25373777 0.1237920099999999 0.87625385 1.0000\n Tb Tb4 1.0 0.25371549 0.7524253500000002 0.87618774 1.0000\n Tb Tb5 1.0 0.25373475 0.12383078000000002 0.24756667 1.0000\n Tb Tb6 1.0 0.75373048 0.87624599 0.12373540999999999 1.0000\n Tb Tb7 1.0 0.7537116 0.2475321 0.12379482 1.0000\n Tb Tb8 1.0 0.75372346 0.8762033500000002 0.7524822399999997 1.0000\n Tb Tb9 1.0 0.4420232 0.54105695 0.45894788999999986 1.0000\n Tb Tb10 1.0 0.4420878700000001 0.9178821000000001 0.45894741 1.0000\n Tb Tb11 1.0 0.44204673000000005 0.54105856 0.0821266 1.0000\n Tb Tb12 1.0 0.9420254400000003 0.45887209000000007 0.54111076 1.0000\n Tb Tb13 1.0 0.9420967400000001 0.08225265 0.54111926 1.0000\n Tb Tb14 1.0 0.9420432 0.45887031000000006 0.91774244 1.0000\n Rh Rh1 1.0 0.18133765 0.81056257 0.18941578 1.0000\n Rh Rh2 1.0 0.18133392 0.37887777 0.18948629 1.0000\n Rh Rh3 1.0 0.18135103 0.81050908 0.62113121 1.0000\n Rh Rh4 1.0 0.6813412100000001 0.18950331999999995 0.8104927699999999 1.0000\n Rh Rh5 1.0 0.6813402700000002 0.62095936 0.81042438 1.0000\n Rh Rh6 1.0 0.6813396400000002 0.18956266 0.37902798 1.0000\n Sb Sb1 1.0 0.8312199207100001 0.6351083032699998 0.3648737296799998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23f48286-0230-4422-824c-c9c775aa5f33", "mp_id": "mp-666156", "action_prompt": "Insert a Dy atom in the line between atoms at indices 10 and 4, and the inserted atom must be 4.63 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Te8O18\n_chemical_formula_sum \"Na4 Te8 O18\"\n_cell_length_a 7.007354\n_cell_length_b 7.49488785\n_cell_length_c 10.77485356\n_cell_angle_alpha 109.56126807\n_cell_angle_beta 91.05942188000002\n_cell_angle_gamma 109.51584756\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9827829999999997 0.544852 0.634153 1.0000\n Na Na2 1.0 0.01721700000000001 0.45514800000000005 0.365847 1.0000\n Na Na3 1.0 0.4795960000000001 0.7333860000000003 0.48565700000000006 1.0000\n Na Na4 1.0 0.520404 0.266614 0.514343 1.0000\n Te Te1 1.0 0.02315600000000006 0.9940450000000001 0.328893 1.0000\n Te Te2 1.0 0.976844 0.005955000000000085 0.6711070000000001 1.0000\n Te Te3 1.0 0.5248389999999999 0.409154 0.80133 1.0000\n Te Te4 1.0 0.47516099999999994 0.590846 0.19867000000000004 1.0000\n Te Te5 1.0 0.45946899999999996 0.8482500000000001 0.781497 1.0000\n Te Te6 1.0 0.540531 0.15175 0.218503 1.0000\n Te Te7 1.0 0.007960000000000043 0.2926580000000001 0.9942380000000001 1.0000\n Te Te8 1.0 0.99204 0.7073420000000001 0.005762 1.0000\n O O1 1.0 0.959539 0.015818999999999996 0.140396 1.0000\n O O2 1.0 0.040461 0.984181 0.8596040000000001 1.0000\n O O3 1.0 0.03502899999999999 0.277867 0.597424 1.0000\n O O4 1.0 0.9649709999999998 0.7221330000000001 0.402576 1.0000\n O O5 1.0 0.7181640000000001 0.23661800000000005 0.907732 1.0000\n O O6 1.0 0.281836 0.763382 0.092268 1.0000\n O O7 1.0 0.33986800000000006 0.9972740000000002 0.335062 1.0000\n O O8 1.0 0.660132 0.0027260000000000296 0.664938 1.0000\n O O9 1.0 0.06083300000000008 0.6090770000000002 0.884529 1.0000\n O O10 1.0 0.9391669999999996 0.39092300000000013 0.11547100000000002 1.0000\n O O11 1.0 0.640425 0.497716 0.646249 1.0000\n O O12 1.0 0.3595749999999999 0.502284 0.353751 1.0000\n O O13 1.0 0.666841 0.619498 0.8836050000000002 1.0000\n O O14 1.0 0.333159 0.380502 0.11639500000000001 1.0000\n O O15 1.0 0.659763 0.357611 0.30202300000000004 1.0000\n O O16 1.0 0.34023699999999985 0.642389 0.697977 1.0000\n O O17 1.0 0.28220199999999995 0.01810600000000009 0.6645270000000001 1.0000\n O O18 1.0 0.717798 0.9818940000000002 0.3354730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Te8O18Dy\n_chemical_formula_sum \"Na4 Te8 O18 Dy1\"\n_cell_length_a 7.007354\n_cell_length_b 7.49488785\n_cell_length_c 10.77485356\n_cell_angle_alpha 109.56126807\n_cell_angle_beta 91.05942188000002\n_cell_angle_gamma 109.51584756\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9827829999999997 0.544852 0.634153 1.0000\n Na Na2 1.0 0.01721700000000001 0.45514800000000005 0.365847 1.0000\n Na Na3 1.0 0.4795960000000001 0.7333860000000003 0.48565700000000006 1.0000\n Na Na4 1.0 0.520404 0.266614 0.514343 1.0000\n Te Te1 1.0 0.02315600000000006 0.9940450000000001 0.328893 1.0000\n Te Te2 1.0 0.976844 0.005955000000000085 0.6711070000000001 1.0000\n Te Te3 1.0 0.5248389999999999 0.409154 0.80133 1.0000\n Te Te4 1.0 0.47516099999999994 0.590846 0.19867000000000004 1.0000\n Te Te5 1.0 0.45946899999999996 0.8482500000000001 0.781497 1.0000\n Te Te6 1.0 0.540531 0.15175 0.218503 1.0000\n Te Te7 1.0 0.007960000000000043 0.2926580000000001 0.9942380000000001 1.0000\n Te Te8 1.0 0.99204 0.7073420000000001 0.005762 1.0000\n O O1 1.0 0.959539 0.015818999999999996 0.140396 1.0000\n O O2 1.0 0.040461 0.984181 0.8596040000000001 1.0000\n O O3 1.0 0.03502899999999999 0.277867 0.597424 1.0000\n O O4 1.0 0.9649709999999998 0.7221330000000001 0.402576 1.0000\n O O5 1.0 0.7181640000000001 0.23661800000000005 0.907732 1.0000\n O O6 1.0 0.281836 0.763382 0.092268 1.0000\n O O7 1.0 0.33986800000000006 0.9972740000000002 0.335062 1.0000\n O O8 1.0 0.660132 0.0027260000000000296 0.664938 1.0000\n O O9 1.0 0.06083300000000008 0.6090770000000002 0.884529 1.0000\n O O10 1.0 0.9391669999999996 0.39092300000000013 0.11547100000000002 1.0000\n O O11 1.0 0.640425 0.497716 0.646249 1.0000\n O O12 1.0 0.3595749999999999 0.502284 0.353751 1.0000\n O O13 1.0 0.666841 0.619498 0.8836050000000002 1.0000\n O O14 1.0 0.333159 0.380502 0.11639500000000001 1.0000\n O O15 1.0 0.659763 0.357611 0.30202300000000004 1.0000\n O O16 1.0 0.34023699999999985 0.642389 0.697977 1.0000\n O O17 1.0 0.28220199999999995 0.01810600000000009 0.6645270000000001 1.0000\n O O18 1.0 0.717798 0.9818940000000002 0.3354730000000001 1.0000\n Dy Dy1 1.0 0.014858984000000035 0.6110876980000001 0.69217137 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d7e353f-2c51-4ed3-b7de-d49d8729340a", "mp_id": "mp-1220577", "action_prompt": "Insert a Ne atom in the line between atoms at indices 9 and 2, and the inserted atom must be 8.42 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd3GdZr4O14\n_chemical_formula_sum \"Nd3 Gd1 Zr4 O14\"\n_cell_length_a 7.53064465\n_cell_length_b 7.53064465\n_cell_length_c 7.53064416\n_cell_angle_alpha 59.75301876\n_cell_angle_beta 59.75301876\n_cell_angle_gamma 59.7530154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 8.845641319366914e-17 0.4999999999999997 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Nd Nd3 1.0 0.5 0.0 0.49999999999999994 1.0000\n Gd Gd1 1.0 0.5000000000000004 0.4999999999999997 0.49999999999999994 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Zr Zr3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr4 1.0 2.948547106455638e-17 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.12614699999999993 0.126147 0.126147 1.0000\n O O2 1.0 0.873853 0.8738529999999999 0.8738530000000001 1.0000\n O O3 1.0 0.8754049999999999 0.37190399999999996 0.371904 1.0000\n O O4 1.0 0.36912600000000007 0.882008 0.882008 1.0000\n O O5 1.0 0.371904 0.3719039999999999 0.875405 1.0000\n O O6 1.0 0.8820080000000002 0.882008 0.369126 1.0000\n O O7 1.0 0.882008 0.36912599999999984 0.882008 1.0000\n O O8 1.0 0.371904 0.875405 0.371904 1.0000\n O O9 1.0 0.12459499999999998 0.628096 0.628096 1.0000\n O O10 1.0 0.630874 0.11799199999999999 0.11799200000000003 1.0000\n O O11 1.0 0.628096 0.628096 0.124595 1.0000\n O O12 1.0 0.117992 0.11799199999999999 0.630874 1.0000\n O O13 1.0 0.11799200000000017 0.6308739999999998 0.11799200000000003 1.0000\n O O14 1.0 0.6280959999999999 0.12459499999999998 0.628096 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd3GdZr4O14Ne\n_chemical_formula_sum \"Nd3 Gd1 Zr4 O14 Ne1\"\n_cell_length_a 7.53064465\n_cell_length_b 7.53064465\n_cell_length_c 7.53064416\n_cell_angle_alpha 59.75301876\n_cell_angle_beta 59.75301876\n_cell_angle_gamma 59.7530154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 8.845641319366914e-17 0.4999999999999997 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Nd Nd3 1.0 0.5 0.0 0.49999999999999994 1.0000\n Gd Gd1 1.0 0.5000000000000004 0.4999999999999997 0.49999999999999994 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Zr Zr3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr4 1.0 2.948547106455638e-17 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.12614699999999993 0.126147 0.126147 1.0000\n O O2 1.0 0.873853 0.8738529999999999 0.8738530000000001 1.0000\n O O3 1.0 0.8754049999999999 0.37190399999999996 0.371904 1.0000\n O O4 1.0 0.36912600000000007 0.882008 0.882008 1.0000\n O O5 1.0 0.371904 0.3719039999999999 0.875405 1.0000\n O O6 1.0 0.8820080000000002 0.882008 0.369126 1.0000\n O O7 1.0 0.882008 0.36912599999999984 0.882008 1.0000\n O O8 1.0 0.371904 0.875405 0.371904 1.0000\n O O9 1.0 0.12459499999999998 0.628096 0.628096 1.0000\n O O10 1.0 0.630874 0.11799199999999999 0.11799200000000003 1.0000\n O O11 1.0 0.628096 0.628096 0.124595 1.0000\n O O12 1.0 0.117992 0.11799199999999999 0.630874 1.0000\n O O13 1.0 0.11799200000000017 0.6308739999999998 0.11799200000000003 1.0000\n O O14 1.0 0.6280959999999999 0.12459499999999998 0.628096 1.0000\n Ne Ne1 1.0 0.5657981280000001 0.153798128 0.565798128 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ff7494e-63e2-45f9-a4fe-c5455b18e0df", "mp_id": "mp-1102378", "action_prompt": "Insert a Nh atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.04 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Re8\n_chemical_formula_sum \"Nd4 Re8\"\n_cell_length_a 5.50780632\n_cell_length_b 5.50780632\n_cell_length_c 8.90484191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.4375267399999999 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.56247326 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.9375267399999999 1.0000\n Nd Nd4 1.0 0.333333 0.666667 0.062473259999999996 1.0000\n Re Re1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n Re Re3 1.0 0.83010531 0.16989469 0.25 1.0000\n Re Re4 1.0 0.83010531 0.66021062 0.25 1.0000\n Re Re5 1.0 0.33978938 0.16989469 0.25 1.0000\n Re Re6 1.0 0.16989468999999988 0.83010531 0.7499999999999997 1.0000\n Re Re7 1.0 0.16989469 0.33978938 0.7499999999999997 1.0000\n Re Re8 1.0 0.6602106199999997 0.83010531 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Re8Nh\n_chemical_formula_sum \"Nd4 Re8 Nh1\"\n_cell_length_a 5.50780632\n_cell_length_b 5.50780632\n_cell_length_c 8.90484191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.4375267399999999 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.56247326 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.9375267399999999 1.0000\n Nd Nd4 1.0 0.333333 0.666667 0.062473259999999996 1.0000\n Re Re1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n Re Re3 1.0 0.83010531 0.16989469 0.25 1.0000\n Re Re4 1.0 0.83010531 0.66021062 0.25 1.0000\n Re Re5 1.0 0.33978938 0.16989469 0.25 1.0000\n Re Re6 1.0 0.16989468999999988 0.83010531 0.7499999999999997 1.0000\n Re Re7 1.0 0.16989469 0.33978938 0.7499999999999997 1.0000\n Re Re8 1.0 0.6602106199999997 0.83010531 0.7499999999999997 1.0000\n Nh Nh1 1.0 0.30258244288999997 0.20710162711 0.35949999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1dd8a40-7a4f-4c52-b2ce-a634cb15391c", "mp_id": "mp-1214455", "action_prompt": "Insert a Cd atom in the line between atoms at indices 36 and 22, and the inserted atom must be 1.42 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe8Si8O28\n_chemical_formula_sum \"Ba4 Fe8 Si8 O28\"\n_cell_length_a 14.016061\n_cell_length_b 7.209923\n_cell_length_c 7.607207749999999\n_cell_angle_alpha 61.73702037999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.643286 0.7940290000000001 0.5106319999999999 1.0000\n Ba Ba2 1.0 0.35671400000000003 0.20597100000000002 0.489368 1.0000\n Ba Ba3 1.0 0.143286 0.705971 0.489368 1.0000\n Ba Ba4 1.0 0.856714 0.29402900000000004 0.5106319999999999 1.0000\n Fe Fe1 1.0 0.49834 0.211701 0.037789 1.0000\n Fe Fe2 1.0 0.50166 0.7882989999999999 0.962211 1.0000\n Fe Fe3 1.0 0.9983400000000001 0.28829899999999997 0.962211 1.0000\n Fe Fe4 1.0 0.00166 0.711701 0.037789 1.0000\n Fe Fe5 1.0 0.744035 0.806291 0.002111 1.0000\n Fe Fe6 1.0 0.255965 0.193709 0.997889 1.0000\n Fe Fe7 1.0 0.24403500000000006 0.693709 0.997889 1.0000\n Fe Fe8 1.0 0.755965 0.30629100000000004 0.002111 1.0000\n Si Si1 1.0 0.390723 0.7983160000000001 0.27672899999999995 1.0000\n Si Si2 1.0 0.6092770000000002 0.201684 0.723271 1.0000\n Si Si3 1.0 0.890723 0.701684 0.723271 1.0000\n Si Si4 1.0 0.109277 0.2983160000000001 0.27672899999999995 1.0000\n Si Si5 1.0 0.8833700000000002 0.886498 0.276539 1.0000\n Si Si6 1.0 0.11663 0.11350200000000008 0.7234609999999999 1.0000\n Si Si7 1.0 0.38337 0.613502 0.7234609999999999 1.0000\n Si Si8 1.0 0.61663 0.386498 0.276539 1.0000\n O O1 1.0 0.983592 0.7740320000000003 0.274575 1.0000\n O O2 1.0 0.016408 0.22596800000000003 0.725425 1.0000\n O O3 1.0 0.483592 0.725968 0.725425 1.0000\n O O4 1.0 0.516408 0.27403200000000005 0.274575 1.0000\n O O5 1.0 0.371628 0.6988950000000002 0.12430799999999996 1.0000\n O O6 1.0 0.628372 0.30110499999999996 0.875692 1.0000\n O O7 1.0 0.871628 0.801105 0.875692 1.0000\n O O8 1.0 0.128372 0.198895 0.12430799999999996 1.0000\n O O9 1.0 0.790295 0.748708 0.27302099999999996 1.0000\n O O10 1.0 0.209705 0.251292 0.726979 1.0000\n O O11 1.0 0.290295 0.7512920000000001 0.726979 1.0000\n O O12 1.0 0.709705 0.248708 0.27302099999999996 1.0000\n O O13 1.0 0.499872 0.8921710000000002 0.22740999999999992 1.0000\n O O14 1.0 0.500128 0.10782899999999995 0.77259 1.0000\n O O15 1.0 0.999872 0.6078289999999997 0.77259 1.0000\n O O16 1.0 0.000128 0.392171 0.22740999999999992 1.0000\n O O17 1.0 0.311767 0.974714 0.25738799999999995 1.0000\n O O18 1.0 0.6882330000000001 0.025286000000000128 0.7426119999999997 1.0000\n O O19 1.0 0.811767 0.525286 0.7426119999999997 1.0000\n O O20 1.0 0.188233 0.4747140000000001 0.25738799999999995 1.0000\n O O21 1.0 0.878537 0.9017280000000001 0.4912389999999998 1.0000\n O O22 1.0 0.121463 0.09827200000000003 0.508761 1.0000\n O O23 1.0 0.378537 0.598272 0.508761 1.0000\n O O24 1.0 0.621463 0.4017280000000001 0.4912389999999998 1.0000\n O O25 1.0 0.623611 0.627862 0.091727 1.0000\n O O26 1.0 0.376389 0.3721380000000002 0.9082729999999998 1.0000\n O O27 1.0 0.12361100000000003 0.8721380000000002 0.9082729999999998 1.0000\n O O28 1.0 0.8763890000000001 0.12786199999999995 0.091727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe8Si8O28Cd\n_chemical_formula_sum \"Ba4 Fe8 Si8 O28 Cd1\"\n_cell_length_a 14.016061\n_cell_length_b 7.209923\n_cell_length_c 7.607207749999999\n_cell_angle_alpha 61.73702037999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.643286 0.7940290000000001 0.5106319999999999 1.0000\n Ba Ba2 1.0 0.35671400000000003 0.20597100000000002 0.489368 1.0000\n Ba Ba3 1.0 0.143286 0.705971 0.489368 1.0000\n Ba Ba4 1.0 0.856714 0.29402900000000004 0.5106319999999999 1.0000\n Fe Fe1 1.0 0.49834 0.211701 0.037789 1.0000\n Fe Fe2 1.0 0.50166 0.7882989999999999 0.962211 1.0000\n Fe Fe3 1.0 0.9983400000000001 0.28829899999999997 0.962211 1.0000\n Fe Fe4 1.0 0.00166 0.711701 0.037789 1.0000\n Fe Fe5 1.0 0.744035 0.806291 0.002111 1.0000\n Fe Fe6 1.0 0.255965 0.193709 0.997889 1.0000\n Fe Fe7 1.0 0.24403500000000006 0.693709 0.997889 1.0000\n Fe Fe8 1.0 0.755965 0.30629100000000004 0.002111 1.0000\n Si Si1 1.0 0.390723 0.7983160000000001 0.27672899999999995 1.0000\n Si Si2 1.0 0.6092770000000002 0.201684 0.723271 1.0000\n Si Si3 1.0 0.890723 0.701684 0.723271 1.0000\n Si Si4 1.0 0.109277 0.2983160000000001 0.27672899999999995 1.0000\n Si Si5 1.0 0.8833700000000002 0.886498 0.276539 1.0000\n Si Si6 1.0 0.11663 0.11350200000000008 0.7234609999999999 1.0000\n Si Si7 1.0 0.38337 0.613502 0.7234609999999999 1.0000\n Si Si8 1.0 0.61663 0.386498 0.276539 1.0000\n O O1 1.0 0.983592 0.7740320000000003 0.274575 1.0000\n O O2 1.0 0.016408 0.22596800000000003 0.725425 1.0000\n O O3 1.0 0.483592 0.725968 0.725425 1.0000\n O O4 1.0 0.516408 0.27403200000000005 0.274575 1.0000\n O O5 1.0 0.371628 0.6988950000000002 0.12430799999999996 1.0000\n O O6 1.0 0.628372 0.30110499999999996 0.875692 1.0000\n O O7 1.0 0.871628 0.801105 0.875692 1.0000\n O O8 1.0 0.128372 0.198895 0.12430799999999996 1.0000\n O O9 1.0 0.790295 0.748708 0.27302099999999996 1.0000\n O O10 1.0 0.209705 0.251292 0.726979 1.0000\n O O11 1.0 0.290295 0.7512920000000001 0.726979 1.0000\n O O12 1.0 0.709705 0.248708 0.27302099999999996 1.0000\n O O13 1.0 0.499872 0.8921710000000002 0.22740999999999992 1.0000\n O O14 1.0 0.500128 0.10782899999999995 0.77259 1.0000\n O O15 1.0 0.999872 0.6078289999999997 0.77259 1.0000\n O O16 1.0 0.000128 0.392171 0.22740999999999992 1.0000\n O O17 1.0 0.311767 0.974714 0.25738799999999995 1.0000\n O O18 1.0 0.6882330000000001 0.025286000000000128 0.7426119999999997 1.0000\n O O19 1.0 0.811767 0.525286 0.7426119999999997 1.0000\n O O20 1.0 0.188233 0.4747140000000001 0.25738799999999995 1.0000\n O O21 1.0 0.878537 0.9017280000000001 0.4912389999999998 1.0000\n O O22 1.0 0.121463 0.09827200000000003 0.508761 1.0000\n O O23 1.0 0.378537 0.598272 0.508761 1.0000\n O O24 1.0 0.621463 0.4017280000000001 0.4912389999999998 1.0000\n O O25 1.0 0.623611 0.627862 0.091727 1.0000\n O O26 1.0 0.376389 0.3721380000000002 0.9082729999999998 1.0000\n O O27 1.0 0.12361100000000003 0.8721380000000002 0.9082729999999998 1.0000\n O O28 1.0 0.8763890000000001 0.12786199999999995 0.091727 1.0000\n Cd Cd1 1.0 0.37345217500000005 0.8854141859999999 0.4254132829999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11fea831-2d1b-4472-aebc-ad89034f450d", "mp_id": "mp-1245786", "action_prompt": "Insert a Be atom in the line between atoms at indices 34 and 16, and the inserted atom must be 4.04 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural In12Ga8N16\n_chemical_formula_sum \"In12 Ga8 N16\"\n_cell_length_a 6.338033\n_cell_length_b 10.699933\n_cell_length_c 8.523877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8292579999999998 0.16649199999999997 0.379595 1.0000\n In In2 1.0 0.6707419999999997 0.833508 0.379595 1.0000\n In In3 1.0 0.8292579999999998 0.333508 0.12040500000000001 1.0000\n In In4 1.0 0.6707419999999997 0.6664919999999999 0.12040500000000001 1.0000\n In In5 1.0 0.17074199999999998 0.833508 0.6204050000000002 1.0000\n In In6 1.0 0.329258 0.16649199999999997 0.6204050000000002 1.0000\n In In7 1.0 0.17074199999999998 0.6664919999999999 0.879595 1.0000\n In In8 1.0 0.329258 0.333508 0.879595 1.0000\n In In9 1.0 0.75 0.4999999999999998 0.431006 1.0000\n In In10 1.0 0.75 0.0 0.068994 1.0000\n In In11 1.0 0.25 0.4999999999999998 0.5689940000000001 1.0000\n In In12 1.0 0.25 0.0 0.931006 1.0000\n Ga Ga1 1.0 0.75 0.4999999999999998 0.779157 1.0000\n Ga Ga2 1.0 0.75 0.0 0.7208430000000001 1.0000\n Ga Ga3 1.0 0.25 0.4999999999999998 0.2208430000000001 1.0000\n Ga Ga4 1.0 0.25 0.0 0.279157 1.0000\n Ga Ga5 1.0 0.8382419999999998 0.24999999999999994 0.7500000000000003 1.0000\n Ga Ga6 1.0 0.6617579999999997 0.7499999999999999 0.7500000000000003 1.0000\n Ga Ga7 1.0 0.16175799999999999 0.7499999999999999 0.25 1.0000\n Ga Ga8 1.0 0.338242 0.24999999999999994 0.25 1.0000\n N N1 1.0 0.9353509999999999 0.404382 0.631284 1.0000\n N N2 1.0 0.564649 0.595618 0.631284 1.0000\n N N3 1.0 0.9353509999999999 0.095618 0.8687160000000003 1.0000\n N N4 1.0 0.564649 0.9043819999999998 0.8687160000000003 1.0000\n N N5 1.0 0.064649 0.595618 0.368716 1.0000\n N N6 1.0 0.4353509999999999 0.404382 0.368716 1.0000\n N N7 1.0 0.064649 0.9043819999999998 0.131284 1.0000\n N N8 1.0 0.4353509999999999 0.095618 0.131284 1.0000\n N N9 1.0 0.672216 0.353333 0.900082 1.0000\n N N10 1.0 0.8277839999999999 0.646667 0.900082 1.0000\n N N11 1.0 0.672216 0.146667 0.5999180000000001 1.0000\n N N12 1.0 0.8277839999999999 0.853333 0.5999180000000001 1.0000\n N N13 1.0 0.327784 0.646667 0.099918 1.0000\n N N14 1.0 0.172216 0.353333 0.099918 1.0000\n N N15 1.0 0.327784 0.853333 0.40008200000000005 1.0000\n N N16 1.0 0.172216 0.146667 0.40008200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural In12Ga8N16Be\n_chemical_formula_sum \"In12 Ga8 N16 Be1\"\n_cell_length_a 6.338033\n_cell_length_b 10.699933\n_cell_length_c 8.523877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8292579999999998 0.16649199999999997 0.379595 1.0000\n In In2 1.0 0.6707419999999997 0.833508 0.379595 1.0000\n In In3 1.0 0.8292579999999998 0.333508 0.12040500000000001 1.0000\n In In4 1.0 0.6707419999999997 0.6664919999999999 0.12040500000000001 1.0000\n In In5 1.0 0.17074199999999998 0.833508 0.6204050000000002 1.0000\n In In6 1.0 0.329258 0.16649199999999997 0.6204050000000002 1.0000\n In In7 1.0 0.17074199999999998 0.6664919999999999 0.879595 1.0000\n In In8 1.0 0.329258 0.333508 0.879595 1.0000\n In In9 1.0 0.75 0.4999999999999998 0.431006 1.0000\n In In10 1.0 0.75 0.0 0.068994 1.0000\n In In11 1.0 0.25 0.4999999999999998 0.5689940000000001 1.0000\n In In12 1.0 0.25 0.0 0.931006 1.0000\n Ga Ga1 1.0 0.75 0.4999999999999998 0.779157 1.0000\n Ga Ga2 1.0 0.75 0.0 0.7208430000000001 1.0000\n Ga Ga3 1.0 0.25 0.4999999999999998 0.2208430000000001 1.0000\n Ga Ga4 1.0 0.25 0.0 0.279157 1.0000\n Ga Ga5 1.0 0.8382419999999998 0.24999999999999994 0.7500000000000003 1.0000\n Ga Ga6 1.0 0.6617579999999997 0.7499999999999999 0.7500000000000003 1.0000\n Ga Ga7 1.0 0.16175799999999999 0.7499999999999999 0.25 1.0000\n Ga Ga8 1.0 0.338242 0.24999999999999994 0.25 1.0000\n N N1 1.0 0.9353509999999999 0.404382 0.631284 1.0000\n N N2 1.0 0.564649 0.595618 0.631284 1.0000\n N N3 1.0 0.9353509999999999 0.095618 0.8687160000000003 1.0000\n N N4 1.0 0.564649 0.9043819999999998 0.8687160000000003 1.0000\n N N5 1.0 0.064649 0.595618 0.368716 1.0000\n N N6 1.0 0.4353509999999999 0.404382 0.368716 1.0000\n N N7 1.0 0.064649 0.9043819999999998 0.131284 1.0000\n N N8 1.0 0.4353509999999999 0.095618 0.131284 1.0000\n N N9 1.0 0.672216 0.353333 0.900082 1.0000\n N N10 1.0 0.8277839999999999 0.646667 0.900082 1.0000\n N N11 1.0 0.672216 0.146667 0.5999180000000001 1.0000\n N N12 1.0 0.8277839999999999 0.853333 0.5999180000000001 1.0000\n N N13 1.0 0.327784 0.646667 0.099918 1.0000\n N N14 1.0 0.172216 0.353333 0.099918 1.0000\n N N15 1.0 0.327784 0.853333 0.40008200000000005 1.0000\n N N16 1.0 0.172216 0.146667 0.40008200000000005 1.0000\n Be Be1 1.0 0.5916907859999999 0.541409839 0.5809896060000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92f47e74-54dd-4c68-ac17-9f259f025da4", "mp_id": "mp-772276", "action_prompt": "Insert a Ac atom in the line between atoms at indices 3 and 13, and the inserted atom must be 2.76 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4P4O20\n_chemical_formula_sum \"Cr4 P4 O20\"\n_cell_length_a 5.180952\n_cell_length_b 8.38677856\n_cell_length_c 9.309508530000002\n_cell_angle_alpha 102.25086210999999\n_cell_angle_beta 104.36657557999999\n_cell_angle_gamma 91.41059046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.749713 0.227722 0.557023 1.0000\n Cr Cr2 1.0 0.31339 0.267219 0.056338 1.0000\n Cr Cr3 1.0 0.68661 0.7327810000000001 0.9436620000000001 1.0000\n Cr Cr4 1.0 0.250287 0.772278 0.442977 1.0000\n P P1 1.0 0.72389 0.07995099999999998 0.845549 1.0000\n P P2 1.0 0.13340299999999994 0.515429 0.810201 1.0000\n P P3 1.0 0.8665970000000001 0.484571 0.189799 1.0000\n P P4 1.0 0.27611 0.920049 0.154451 1.0000\n O O1 1.0 0.665478 0.10277600000000005 0.675496 1.0000\n O O2 1.0 0.02344700000000004 0.119805 0.910643 1.0000\n O O3 1.0 0.8345050000000002 0.119265 0.417007 1.0000\n O O4 1.0 0.5550670000000001 0.19029700000000002 0.9300240000000001 1.0000\n O O5 1.0 0.361829 0.10223199999999996 0.171429 1.0000\n O O6 1.0 0.02717100000000002 0.37019 0.662465 1.0000\n O O7 1.0 0.489594 0.313289 0.495123 1.0000\n O O8 1.0 0.620223 0.398231 0.211241 1.0000\n O O9 1.0 0.2205869999999999 0.436591 0.947347 1.0000\n O O10 1.0 0.908187 0.626702 0.817075 1.0000\n O O11 1.0 0.09181299999999999 0.3732979999999999 0.182925 1.0000\n O O12 1.0 0.779413 0.563409 0.052653 1.0000\n O O13 1.0 0.379777 0.601769 0.788759 1.0000\n O O14 1.0 0.5104059999999999 0.6867109999999996 0.504877 1.0000\n O O15 1.0 0.9728290000000002 0.62981 0.337535 1.0000\n O O16 1.0 0.638171 0.897768 0.828571 1.0000\n O O17 1.0 0.4449330000000001 0.809703 0.069976 1.0000\n O O18 1.0 0.1654950000000001 0.880735 0.582993 1.0000\n O O19 1.0 0.976553 0.880195 0.089357 1.0000\n O O20 1.0 0.334522 0.8972239999999997 0.324504 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4P4O20Ac\n_chemical_formula_sum \"Cr4 P4 O20 Ac1\"\n_cell_length_a 5.180952\n_cell_length_b 8.38677856\n_cell_length_c 9.309508530000002\n_cell_angle_alpha 102.25086210999999\n_cell_angle_beta 104.36657557999999\n_cell_angle_gamma 91.41059046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.749713 0.227722 0.557023 1.0000\n Cr Cr2 1.0 0.31339 0.267219 0.056338 1.0000\n Cr Cr3 1.0 0.68661 0.7327810000000001 0.9436620000000001 1.0000\n Cr Cr4 1.0 0.250287 0.772278 0.442977 1.0000\n P P1 1.0 0.72389 0.07995099999999998 0.845549 1.0000\n P P2 1.0 0.13340299999999994 0.515429 0.810201 1.0000\n P P3 1.0 0.8665970000000001 0.484571 0.189799 1.0000\n P P4 1.0 0.27611 0.920049 0.154451 1.0000\n O O1 1.0 0.665478 0.10277600000000005 0.675496 1.0000\n O O2 1.0 0.02344700000000004 0.119805 0.910643 1.0000\n O O3 1.0 0.8345050000000002 0.119265 0.417007 1.0000\n O O4 1.0 0.5550670000000001 0.19029700000000002 0.9300240000000001 1.0000\n O O5 1.0 0.361829 0.10223199999999996 0.171429 1.0000\n O O6 1.0 0.02717100000000002 0.37019 0.662465 1.0000\n O O7 1.0 0.489594 0.313289 0.495123 1.0000\n O O8 1.0 0.620223 0.398231 0.211241 1.0000\n O O9 1.0 0.2205869999999999 0.436591 0.947347 1.0000\n O O10 1.0 0.908187 0.626702 0.817075 1.0000\n O O11 1.0 0.09181299999999999 0.3732979999999999 0.182925 1.0000\n O O12 1.0 0.779413 0.563409 0.052653 1.0000\n O O13 1.0 0.379777 0.601769 0.788759 1.0000\n O O14 1.0 0.5104059999999999 0.6867109999999996 0.504877 1.0000\n O O15 1.0 0.9728290000000002 0.62981 0.337535 1.0000\n O O16 1.0 0.638171 0.897768 0.828571 1.0000\n O O17 1.0 0.4449330000000001 0.809703 0.069976 1.0000\n O O18 1.0 0.1654950000000001 0.880735 0.582993 1.0000\n O O19 1.0 0.976553 0.880195 0.089357 1.0000\n O O20 1.0 0.334522 0.8972239999999997 0.324504 1.0000\n Ac Ac1 1.0 0.11530182000000003 0.5290147599999999 0.57576724 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "728f62f3-c32b-4c07-8e8b-66c4d5fbdf41", "mp_id": "mp-1214285", "action_prompt": "Insert a Fr atom in the line between atoms at indices 49 and 50, and the inserted atom must be 3.86 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32\n_chemical_formula_sum \"Be8 Si8 Ag16 O32\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32Fr\n_chemical_formula_sum \"Be8 Si8 Ag16 O32 Fr1\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n Fr Fr1 1.0 0.764345 0.24694246999999997 0.449369 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9df4ecf0-b5e9-402e-af65-57198eacc9b9", "mp_id": "mp-615141", "action_prompt": "Insert a Pu atom in the line between atoms at indices 8 and 4, and the inserted atom must be 2.71 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb2Cl4O8\n_chemical_formula_sum \"Pb2 Cl4 O8\"\n_cell_length_a 7.15446275\n_cell_length_b 7.1544627499999995\n_cell_length_c 6.113388\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.35804315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.8252700000000001 0.17472999999999997 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.32527 0.67473 0.0 1.0000\n Cl Cl3 1.0 0.67473 0.32527 0.0 1.0000\n Cl Cl4 1.0 0.17473 0.82527 0.49999999999999994 1.0000\n O O1 1.0 0.258962 0.047562 0.651223 1.0000\n O O2 1.0 0.952438 0.741038 0.3487770000000001 1.0000\n O O3 1.0 0.7589620000000001 0.547562 0.848777 1.0000\n O O4 1.0 0.24103799999999997 0.4524379999999999 0.848777 1.0000\n O O5 1.0 0.5475619999999999 0.7589619999999998 0.151223 1.0000\n O O6 1.0 0.047562 0.258962 0.3487770000000001 1.0000\n O O7 1.0 0.741038 0.952438 0.651223 1.0000\n O O8 1.0 0.4524380000000001 0.24103799999999995 0.151223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb2Cl4O8Pu\n_chemical_formula_sum \"Pb2 Cl4 O8 Pu1\"\n_cell_length_a 7.15446275\n_cell_length_b 7.1544627499999995\n_cell_length_c 6.113388\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.35804315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.8252700000000001 0.17472999999999997 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.32527 0.67473 0.0 1.0000\n Cl Cl3 1.0 0.67473 0.32527 0.0 1.0000\n Cl Cl4 1.0 0.17473 0.82527 0.49999999999999994 1.0000\n O O1 1.0 0.258962 0.047562 0.651223 1.0000\n O O2 1.0 0.952438 0.741038 0.3487770000000001 1.0000\n O O3 1.0 0.7589620000000001 0.547562 0.848777 1.0000\n O O4 1.0 0.24103799999999997 0.4524379999999999 0.848777 1.0000\n O O5 1.0 0.5475619999999999 0.7589619999999998 0.151223 1.0000\n O O6 1.0 0.047562 0.258962 0.3487770000000001 1.0000\n O O7 1.0 0.741038 0.952438 0.651223 1.0000\n O O8 1.0 0.4524380000000001 0.24103799999999995 0.151223 1.0000\n Pu Pu1 1.0 0.716256376 0.43485995599999994 0.418447061 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6102f1c-cbb1-4128-a194-a0d7b20b2995", "mp_id": "mp-1346690", "action_prompt": "Insert a Ir atom in the line between atoms at indices 6 and 5, and the inserted atom must be 1.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14\n_chemical_formula_sum \"Mg2 Sn2 P4 O14\"\n_cell_length_a 6.72597\n_cell_length_b 7.04770682\n_cell_length_c 7.12831135\n_cell_angle_alpha 75.45766706\n_cell_angle_beta 63.34739348\n_cell_angle_gamma 80.09216731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6843889999999999 0.17137699999999997 0.8987060000000002 1.0000\n Mg Mg2 1.0 0.315611 0.828623 0.101294 1.0000\n Sn Sn1 1.0 0.874804 0.30422 0.274384 1.0000\n Sn Sn2 1.0 0.12519600000000006 0.69578 0.725616 1.0000\n P P1 1.0 0.786766 0.818431 0.22256100000000004 1.0000\n P P2 1.0 0.21323399999999995 0.18156900000000004 0.777439 1.0000\n P P3 1.0 0.351074 0.363571 0.302301 1.0000\n P P4 1.0 0.6489259999999999 0.6364289999999999 0.6976990000000001 1.0000\n O O1 1.0 0.371899 0.272957 0.531857 1.0000\n O O2 1.0 0.6281010000000001 0.727043 0.4681430000000001 1.0000\n O O3 1.0 0.955764 0.943458 0.220191 1.0000\n O O4 1.0 0.04423600000000004 0.056541999999999995 0.779809 1.0000\n O O5 1.0 0.733539 0.42267499999999997 0.6845010000000001 1.0000\n O O6 1.0 0.266461 0.577325 0.315499 1.0000\n O O7 1.0 0.40984 0.664696 0.867289 1.0000\n O O8 1.0 0.59016 0.335304 0.132711 1.0000\n O O9 1.0 0.3842090000000001 0.07676299999999997 0.8661140000000002 1.0000\n O O10 1.0 0.6157910000000002 0.923237 0.133886 1.0000\n O O11 1.0 0.08112100000000019 0.354236 0.892028 1.0000\n O O12 1.0 0.918879 0.645764 0.107972 1.0000\n O O13 1.0 0.7994929999999999 0.765863 0.712125 1.0000\n O O14 1.0 0.200507 0.234137 0.287875 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14Ir\n_chemical_formula_sum \"Mg2 Sn2 P4 O14 Ir1\"\n_cell_length_a 6.72597\n_cell_length_b 7.04770682\n_cell_length_c 7.12831135\n_cell_angle_alpha 75.45766706\n_cell_angle_beta 63.34739348\n_cell_angle_gamma 80.09216731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6843889999999999 0.17137699999999997 0.8987060000000002 1.0000\n Mg Mg2 1.0 0.315611 0.828623 0.101294 1.0000\n Sn Sn1 1.0 0.874804 0.30422 0.274384 1.0000\n Sn Sn2 1.0 0.12519600000000006 0.69578 0.725616 1.0000\n P P1 1.0 0.786766 0.818431 0.22256100000000004 1.0000\n P P2 1.0 0.21323399999999995 0.18156900000000004 0.777439 1.0000\n P P3 1.0 0.351074 0.363571 0.302301 1.0000\n P P4 1.0 0.6489259999999999 0.6364289999999999 0.6976990000000001 1.0000\n O O1 1.0 0.371899 0.272957 0.531857 1.0000\n O O2 1.0 0.6281010000000001 0.727043 0.4681430000000001 1.0000\n O O3 1.0 0.955764 0.943458 0.220191 1.0000\n O O4 1.0 0.04423600000000004 0.056541999999999995 0.779809 1.0000\n O O5 1.0 0.733539 0.42267499999999997 0.6845010000000001 1.0000\n O O6 1.0 0.266461 0.577325 0.315499 1.0000\n O O7 1.0 0.40984 0.664696 0.867289 1.0000\n O O8 1.0 0.59016 0.335304 0.132711 1.0000\n O O9 1.0 0.3842090000000001 0.07676299999999997 0.8661140000000002 1.0000\n O O10 1.0 0.6157910000000002 0.923237 0.133886 1.0000\n O O11 1.0 0.08112100000000019 0.354236 0.892028 1.0000\n O O12 1.0 0.918879 0.645764 0.107972 1.0000\n O O13 1.0 0.7994929999999999 0.765863 0.712125 1.0000\n O O14 1.0 0.200507 0.234137 0.287875 1.0000\n Ir Ir1 1.0 0.28339455999999996 0.274208018 0.535593758 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7023afe6-77e8-43ed-89aa-9d26bc293d18", "mp_id": "mp-755554", "action_prompt": "Insert a Br atom in the line between atoms at indices 6 and 4, and the inserted atom must be 0.97 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F8\n_chemical_formula_sum \"Li2 Fe2 F8\"\n_cell_length_a 4.58985747\n_cell_length_b 5.536503\n_cell_length_c 4.94910913\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.89908099999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.64645589 0.75 1.0000\n Li Li2 1.0 0.4999999999999999 0.35354411 0.25 1.0000\n Fe Fe1 1.0 0.0 0.17144788 0.75 1.0000\n Fe Fe2 1.0 0.0 0.82855212 0.25 1.0000\n F F1 1.0 0.22464887 0.88956395 0.9226005699999998 1.0000\n F F2 1.0 0.22464887 0.11043605 0.42260057000000006 1.0000\n F F3 1.0 0.26327715 0.38134201 0.91433973 1.0000\n F F4 1.0 0.26327715 0.61865799 0.41433973 1.0000\n F F5 1.0 0.73672285 0.38134201 0.58566027 1.0000\n F F6 1.0 0.73672285 0.61865799 0.08566027 1.0000\n F F7 1.0 0.77535113 0.88956395 0.57739943 1.0000\n F F8 1.0 0.77535113 0.11043605 0.07739943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F8Br\n_chemical_formula_sum \"Li2 Fe2 F8 Br1\"\n_cell_length_a 4.58985747\n_cell_length_b 5.536503\n_cell_length_c 4.94910913\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.89908099999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.64645589 0.75 1.0000\n Li Li2 1.0 0.4999999999999999 0.35354411 0.25 1.0000\n Fe Fe1 1.0 0.0 0.17144788 0.75 1.0000\n Fe Fe2 1.0 0.0 0.82855212 0.25 1.0000\n F F1 1.0 0.22464887 0.88956395 0.9226005699999998 1.0000\n F F2 1.0 0.22464887 0.11043605 0.42260057000000006 1.0000\n F F3 1.0 0.26327715 0.38134201 0.91433973 1.0000\n F F4 1.0 0.26327715 0.61865799 0.41433973 1.0000\n F F5 1.0 0.73672285 0.38134201 0.58566027 1.0000\n F F6 1.0 0.73672285 0.61865799 0.08566027 1.0000\n F F7 1.0 0.77535113 0.88956395 0.57739943 1.0000\n F F8 1.0 0.77535113 0.11043605 0.07739943 1.0000\n Br Br1 1.0 0.24998902167999998 0.55617035736 0.91718145896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7e24ace-cfbc-48fb-8d8a-07e880748b6f", "mp_id": "mp-555706", "action_prompt": "Insert a Mg atom in the line between atoms at indices 36 and 5, and the inserted atom must be 2.61 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Al4Si4H8O20\n_chemical_formula_sum \"Li4 Al4 Si4 H8 O20\"\n_cell_length_a 4.796556\n_cell_length_b 9.028016\n_cell_length_c 11.744496\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.379768 0.58749 0.809822 1.0000\n Li Li2 1.0 0.379768 0.91251 0.309822 1.0000\n Li Li3 1.0 0.879768 0.08749 0.690178 1.0000\n Li Li4 1.0 0.879768 0.41251 0.19017800000000004 1.0000\n Al Al1 1.0 0.35571900000000006 0.043949 0.859183 1.0000\n Al Al2 1.0 0.855719 0.956051 0.140817 1.0000\n Al Al3 1.0 0.35571900000000006 0.456051 0.359183 1.0000\n Al Al4 1.0 0.855719 0.543949 0.640817 1.0000\n Si Si1 1.0 0.768257 0.8809730000000001 0.8859250000000001 1.0000\n Si Si2 1.0 0.268257 0.380973 0.614075 1.0000\n Si Si3 1.0 0.268257 0.119027 0.114075 1.0000\n Si Si4 1.0 0.768257 0.619027 0.385925 1.0000\n H H1 1.0 0.885187 0.853777 0.551538 1.0000\n H H2 1.0 0.20947100000000002 0.489246 0.990187 1.0000\n H H3 1.0 0.7094710000000001 0.989246 0.509813 1.0000\n H H4 1.0 0.385187 0.146223 0.4484620000000001 1.0000\n H H5 1.0 0.7094710000000001 0.510754 0.009813 1.0000\n H H6 1.0 0.385187 0.353777 0.948462 1.0000\n H H7 1.0 0.885187 0.646223 0.051538 1.0000\n H H8 1.0 0.20947100000000002 0.010754 0.490187 1.0000\n O O1 1.0 0.97275 0.63408 0.768574 1.0000\n O O2 1.0 0.523358 0.474386 0.673868 1.0000\n O O3 1.0 0.8836790000000001 0.963977 0.552181 1.0000\n O O4 1.0 0.47275 0.36592 0.231426 1.0000\n O O5 1.0 0.712319 0.774363 0.307911 1.0000\n O O6 1.0 0.47275 0.13408 0.731426 1.0000\n O O7 1.0 0.21231899999999998 0.274363 0.192089 1.0000\n O O8 1.0 0.350392 0.161223 0.981057 1.0000\n O O9 1.0 0.383679 0.036023 0.447819 1.0000\n O O10 1.0 0.350392 0.338777 0.481057 1.0000\n O O11 1.0 0.8503919999999999 0.661223 0.518943 1.0000\n O O12 1.0 0.8503919999999999 0.838777 0.018943 1.0000\n O O13 1.0 0.8836790000000001 0.536023 0.052181 1.0000\n O O14 1.0 0.97275 0.86592 0.268574 1.0000\n O O15 1.0 0.712319 0.725637 0.8079110000000002 1.0000\n O O16 1.0 0.21231899999999998 0.225637 0.692089 1.0000\n O O17 1.0 0.023358 0.9743860000000001 0.826132 1.0000\n O O18 1.0 0.023358 0.525614 0.326132 1.0000\n O O19 1.0 0.523358 0.025614 0.17386799999999997 1.0000\n O O20 1.0 0.383679 0.463977 0.9478190000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Al4Si4H8O20Mg\n_chemical_formula_sum \"Li4 Al4 Si4 H8 O20 Mg1\"\n_cell_length_a 4.796556\n_cell_length_b 9.028016\n_cell_length_c 11.744496\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.379768 0.58749 0.809822 1.0000\n Li Li2 1.0 0.379768 0.91251 0.309822 1.0000\n Li Li3 1.0 0.879768 0.08749 0.690178 1.0000\n Li Li4 1.0 0.879768 0.41251 0.19017800000000004 1.0000\n Al Al1 1.0 0.35571900000000006 0.043949 0.859183 1.0000\n Al Al2 1.0 0.855719 0.956051 0.140817 1.0000\n Al Al3 1.0 0.35571900000000006 0.456051 0.359183 1.0000\n Al Al4 1.0 0.855719 0.543949 0.640817 1.0000\n Si Si1 1.0 0.768257 0.8809730000000001 0.8859250000000001 1.0000\n Si Si2 1.0 0.268257 0.380973 0.614075 1.0000\n Si Si3 1.0 0.268257 0.119027 0.114075 1.0000\n Si Si4 1.0 0.768257 0.619027 0.385925 1.0000\n H H1 1.0 0.885187 0.853777 0.551538 1.0000\n H H2 1.0 0.20947100000000002 0.489246 0.990187 1.0000\n H H3 1.0 0.7094710000000001 0.989246 0.509813 1.0000\n H H4 1.0 0.385187 0.146223 0.4484620000000001 1.0000\n H H5 1.0 0.7094710000000001 0.510754 0.009813 1.0000\n H H6 1.0 0.385187 0.353777 0.948462 1.0000\n H H7 1.0 0.885187 0.646223 0.051538 1.0000\n H H8 1.0 0.20947100000000002 0.010754 0.490187 1.0000\n O O1 1.0 0.97275 0.63408 0.768574 1.0000\n O O2 1.0 0.523358 0.474386 0.673868 1.0000\n O O3 1.0 0.8836790000000001 0.963977 0.552181 1.0000\n O O4 1.0 0.47275 0.36592 0.231426 1.0000\n O O5 1.0 0.712319 0.774363 0.307911 1.0000\n O O6 1.0 0.47275 0.13408 0.731426 1.0000\n O O7 1.0 0.21231899999999998 0.274363 0.192089 1.0000\n O O8 1.0 0.350392 0.161223 0.981057 1.0000\n O O9 1.0 0.383679 0.036023 0.447819 1.0000\n O O10 1.0 0.350392 0.338777 0.481057 1.0000\n O O11 1.0 0.8503919999999999 0.661223 0.518943 1.0000\n O O12 1.0 0.8503919999999999 0.838777 0.018943 1.0000\n O O13 1.0 0.8836790000000001 0.536023 0.052181 1.0000\n O O14 1.0 0.97275 0.86592 0.268574 1.0000\n O O15 1.0 0.712319 0.725637 0.8079110000000002 1.0000\n O O16 1.0 0.21231899999999998 0.225637 0.692089 1.0000\n O O17 1.0 0.023358 0.9743860000000001 0.826132 1.0000\n O O18 1.0 0.023358 0.525614 0.326132 1.0000\n O O19 1.0 0.523358 0.025614 0.17386799999999997 1.0000\n O O20 1.0 0.383679 0.463977 0.9478190000000001 1.0000\n Mg Mg1 1.0 0.26557505099999995 0.9690505150000001 0.626705335 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ed39a29-3884-4f1b-99a1-4d457f8def0d", "mp_id": "mp-1522321", "action_prompt": "Insert a Gd atom in the line between atoms at indices 16 and 2, and the inserted atom must be 2.32 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Sr4Ce4Sb4O24\n_chemical_formula_sum \"K4 Sr4 Ce4 Sb4 O24\"\n_cell_length_a 8.47630223\n_cell_length_b 8.4464501\n_cell_length_c 8.4381874\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.0 0.0 1.0000\n Sr Sr4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.75 0.75 0.75 1.0000\n Ce Ce2 1.0 0.25 0.25 0.75 1.0000\n Ce Ce3 1.0 0.25 0.75 0.25 1.0000\n Ce Ce4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.25 0.25 1.0000\n Sb Sb2 1.0 0.75 0.75 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25 0.75 1.0000\n Sb Sb4 1.0 0.25 0.75 0.75 1.0000\n O O1 1.0 0.01300345 0.22481425 0.26334142 1.0000\n O O2 1.0 0.9869965500000001 0.77518575 0.26334142 1.0000\n O O3 1.0 0.9869965500000001 0.22481425 0.7366585800000003 1.0000\n O O4 1.0 0.01300345 0.77518575 0.7366585800000003 1.0000\n O O5 1.0 0.25301812 0.01218053 0.23583257 1.0000\n O O6 1.0 0.25301812 0.98781947 0.76416743 1.0000\n O O7 1.0 0.74698188 0.98781947 0.23583257 1.0000\n O O8 1.0 0.74698188 0.01218053 0.76416743 1.0000\n O O9 1.0 0.23694711 0.26207536 0.01269873 1.0000\n O O10 1.0 0.76305289 0.26207536 0.98730127 1.0000\n O O11 1.0 0.23694711 0.73792464 0.98730127 1.0000\n O O12 1.0 0.76305289 0.73792464 0.01269873 1.0000\n O O13 1.0 0.48699655 0.27518575 0.23665858 1.0000\n O O14 1.0 0.51300345 0.7248142500000002 0.23665858 1.0000\n O O15 1.0 0.51300345 0.27518575 0.76334142 1.0000\n O O16 1.0 0.48699655 0.7248142500000002 0.76334142 1.0000\n O O17 1.0 0.24698188000000001 0.48781947 0.26416743 1.0000\n O O18 1.0 0.24698188000000001 0.51218053 0.7358325700000004 1.0000\n O O19 1.0 0.7530181200000002 0.51218053 0.26416743 1.0000\n O O20 1.0 0.7530181200000002 0.48781947 0.7358325700000004 1.0000\n O O21 1.0 0.26305289 0.23792464000000002 0.48730127 1.0000\n O O22 1.0 0.73694711 0.23792464000000002 0.51269873 1.0000\n O O23 1.0 0.26305289 0.76207536 0.51269873 1.0000\n O O24 1.0 0.73694711 0.76207536 0.48730127 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Sr4Ce4Sb4O24Gd\n_chemical_formula_sum \"K4 Sr4 Ce4 Sb4 O24 Gd1\"\n_cell_length_a 8.47630223\n_cell_length_b 8.4464501\n_cell_length_c 8.4381874\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n K K3 1.0 0.4999999999999999 0.0 0.0 1.0000\n K K4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.0 0.0 1.0000\n Sr Sr4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.75 0.75 0.75 1.0000\n Ce Ce2 1.0 0.25 0.25 0.75 1.0000\n Ce Ce3 1.0 0.25 0.75 0.25 1.0000\n Ce Ce4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.25 0.25 1.0000\n Sb Sb2 1.0 0.75 0.75 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25 0.75 1.0000\n Sb Sb4 1.0 0.25 0.75 0.75 1.0000\n O O1 1.0 0.01300345 0.22481425 0.26334142 1.0000\n O O2 1.0 0.9869965500000001 0.77518575 0.26334142 1.0000\n O O3 1.0 0.9869965500000001 0.22481425 0.7366585800000003 1.0000\n O O4 1.0 0.01300345 0.77518575 0.7366585800000003 1.0000\n O O5 1.0 0.25301812 0.01218053 0.23583257 1.0000\n O O6 1.0 0.25301812 0.98781947 0.76416743 1.0000\n O O7 1.0 0.74698188 0.98781947 0.23583257 1.0000\n O O8 1.0 0.74698188 0.01218053 0.76416743 1.0000\n O O9 1.0 0.23694711 0.26207536 0.01269873 1.0000\n O O10 1.0 0.76305289 0.26207536 0.98730127 1.0000\n O O11 1.0 0.23694711 0.73792464 0.98730127 1.0000\n O O12 1.0 0.76305289 0.73792464 0.01269873 1.0000\n O O13 1.0 0.48699655 0.27518575 0.23665858 1.0000\n O O14 1.0 0.51300345 0.7248142500000002 0.23665858 1.0000\n O O15 1.0 0.51300345 0.27518575 0.76334142 1.0000\n O O16 1.0 0.48699655 0.7248142500000002 0.76334142 1.0000\n O O17 1.0 0.24698188000000001 0.48781947 0.26416743 1.0000\n O O18 1.0 0.24698188000000001 0.51218053 0.7358325700000004 1.0000\n O O19 1.0 0.7530181200000002 0.51218053 0.26416743 1.0000\n O O20 1.0 0.7530181200000002 0.48781947 0.7358325700000004 1.0000\n O O21 1.0 0.26305289 0.23792464000000002 0.48730127 1.0000\n O O22 1.0 0.73694711 0.23792464000000002 0.51269873 1.0000\n O O23 1.0 0.26305289 0.76207536 0.51269873 1.0000\n O O24 1.0 0.73694711 0.76207536 0.48730127 1.0000\n Gd Gd1 1.0 0.2360478699 0.12184932349999998 0.14273104964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22350b3d-f4b8-44b7-a512-d9f3bf8fdadf", "mp_id": "mp-770944", "action_prompt": "Insert a Co atom in the line between atoms at indices 16 and 12, and the inserted atom must be 5.19 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co4C8S2O32\n_chemical_formula_sum \"Li8 Co4 C8 S2 O32\"\n_cell_length_a 9.145502\n_cell_length_b 9.15633002\n_cell_length_c 9.24263428\n_cell_angle_alpha 118.92522838999999\n_cell_angle_beta 118.89628031\n_cell_angle_gamma 91.29093861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33396099999999995 0.6644619999999998 0.748414 1.0000\n Li Li2 1.0 0.677627 0.915226 0.248636 1.0000\n Li Li3 1.0 0.91884 0.673024 0.762488 1.0000\n Li Li4 1.0 0.3294 0.083416 0.175297 1.0000\n Li Li5 1.0 0.07402 0.337219 0.254751 1.0000\n Li Li6 1.0 0.9140599999999999 0.085127 0.74866 1.0000\n Li Li7 1.0 0.32265099999999997 0.07790799999999996 0.730463 1.0000\n Li Li8 1.0 0.680091 0.339587 0.254635 1.0000\n Co Co1 1.0 0.500672 0.998043 0.49867 1.0000\n Co Co2 1.0 0.500282 0.498766 0.997928 1.0000\n Co Co3 1.0 0.999473 0.49915099999999996 0.998479 1.0000\n Co Co4 1.0 0.498994 0.4994799999999999 0.499685 1.0000\n C C1 1.0 0.354519 0.283573 0.572354 1.0000\n C C2 1.0 0.716021 0.643448 0.924208 1.0000\n C C3 1.0 0.7100769999999998 0.276547 0.925385 1.0000\n C C4 1.0 0.721308 0.286952 0.570656 1.0000\n C C5 1.0 0.286929 0.71809 0.067957 1.0000\n C C6 1.0 0.280744 0.7100650000000001 0.42597100000000004 1.0000\n C C7 1.0 0.645807 0.7145379999999998 0.42401 1.0000\n C C8 1.0 0.283141 0.349302 0.070903 1.0000\n S S1 1.0 0.129462 0.880958 0.7609070000000001 1.0000\n S S2 1.0 0.872417 0.129955 0.252119 1.0000\n O O1 1.0 0.4156039999999999 0.8697489999999999 0.21358 1.0000\n O O2 1.0 0.343366 0.41352099999999997 0.548843 1.0000\n O O3 1.0 0.586066 0.655053 0.94907 1.0000\n O O4 1.0 0.638429 0.698097 0.274161 1.0000\n O O5 1.0 0.69889 0.642897 0.776692 1.0000\n O O6 1.0 0.06879899999999999 0.9570649999999999 0.640589 1.0000\n O O7 1.0 0.060296000000000016 0.942948 0.890914 1.0000\n O O8 1.0 0.8564430000000001 0.6377350000000002 0.04987700000000001 1.0000\n O O9 1.0 0.358866 0.14170900000000006 0.443634 1.0000\n O O10 1.0 0.693465 0.40177999999999997 0.05793200000000001 1.0000\n O O11 1.0 0.593214 0.301266 0.43577 1.0000\n O O12 1.0 0.069202 0.684729 0.640227 1.0000\n O O13 1.0 0.327874 0.9484539999999999 0.891115 1.0000\n O O14 1.0 0.13668 0.700396 0.04684600000000001 1.0000\n O O15 1.0 0.2985680000000001 0.8623549999999999 0.45125500000000013 1.0000\n O O16 1.0 0.862376 0.420024 0.719614 1.0000\n O O17 1.0 0.138548 0.576465 0.274942 1.0000\n O O18 1.0 0.8629819999999999 0.29339699999999985 0.948407 1.0000\n O O19 1.0 0.705779 0.134904 0.548694 1.0000\n O O20 1.0 0.67288 0.068365 0.12979 1.0000\n O O21 1.0 0.932055 0.3299369999999999 0.372838 1.0000\n O O22 1.0 0.40494600000000003 0.692298 0.559898 1.0000\n O O23 1.0 0.306914 0.5922039999999998 0.939932 1.0000\n O O24 1.0 0.6531979999999998 0.86291 0.557738 1.0000\n O O25 1.0 0.13787000000000002 0.34879599999999994 0.942838 1.0000\n O O26 1.0 0.945333 0.07665999999999998 0.129077 1.0000\n O O27 1.0 0.9276429999999999 0.059625 0.377491 1.0000\n O O28 1.0 0.29889599999999994 0.34198299999999987 0.215293 1.0000\n O O29 1.0 0.357829 0.298348 0.719247 1.0000\n O O30 1.0 0.414963 0.347113 0.052589 1.0000\n O O31 1.0 0.653239 0.58482 0.446845 1.0000\n O O32 1.0 0.578287 0.133106 0.775232 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co4C8S2O32Co\n_chemical_formula_sum \"Li8 Co5 C8 S2 O32\"\n_cell_length_a 9.145502\n_cell_length_b 9.15633002\n_cell_length_c 9.24263428\n_cell_angle_alpha 118.92522838999999\n_cell_angle_beta 118.89628031\n_cell_angle_gamma 91.29093861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33396099999999995 0.6644619999999998 0.748414 1.0000\n Li Li2 1.0 0.677627 0.915226 0.248636 1.0000\n Li Li3 1.0 0.91884 0.673024 0.762488 1.0000\n Li Li4 1.0 0.3294 0.083416 0.175297 1.0000\n Li Li5 1.0 0.07402 0.337219 0.254751 1.0000\n Li Li6 1.0 0.9140599999999999 0.085127 0.74866 1.0000\n Li Li7 1.0 0.32265099999999997 0.07790799999999996 0.730463 1.0000\n Li Li8 1.0 0.680091 0.339587 0.254635 1.0000\n Co Co1 1.0 0.500672 0.998043 0.49867 1.0000\n Co Co2 1.0 0.500282 0.498766 0.997928 1.0000\n Co Co3 1.0 0.999473 0.49915099999999996 0.998479 1.0000\n Co Co4 1.0 0.498994 0.4994799999999999 0.499685 1.0000\n C C1 1.0 0.354519 0.283573 0.572354 1.0000\n C C2 1.0 0.716021 0.643448 0.924208 1.0000\n C C3 1.0 0.7100769999999998 0.276547 0.925385 1.0000\n C C4 1.0 0.721308 0.286952 0.570656 1.0000\n C C5 1.0 0.286929 0.71809 0.067957 1.0000\n C C6 1.0 0.280744 0.7100650000000001 0.42597100000000004 1.0000\n C C7 1.0 0.645807 0.7145379999999998 0.42401 1.0000\n C C8 1.0 0.283141 0.349302 0.070903 1.0000\n S S1 1.0 0.129462 0.880958 0.7609070000000001 1.0000\n S S2 1.0 0.872417 0.129955 0.252119 1.0000\n O O1 1.0 0.4156039999999999 0.8697489999999999 0.21358 1.0000\n O O2 1.0 0.343366 0.41352099999999997 0.548843 1.0000\n O O3 1.0 0.586066 0.655053 0.94907 1.0000\n O O4 1.0 0.638429 0.698097 0.274161 1.0000\n O O5 1.0 0.69889 0.642897 0.776692 1.0000\n O O6 1.0 0.06879899999999999 0.9570649999999999 0.640589 1.0000\n O O7 1.0 0.060296000000000016 0.942948 0.890914 1.0000\n O O8 1.0 0.8564430000000001 0.6377350000000002 0.04987700000000001 1.0000\n O O9 1.0 0.358866 0.14170900000000006 0.443634 1.0000\n O O10 1.0 0.693465 0.40177999999999997 0.05793200000000001 1.0000\n O O11 1.0 0.593214 0.301266 0.43577 1.0000\n O O12 1.0 0.069202 0.684729 0.640227 1.0000\n O O13 1.0 0.327874 0.9484539999999999 0.891115 1.0000\n O O14 1.0 0.13668 0.700396 0.04684600000000001 1.0000\n O O15 1.0 0.2985680000000001 0.8623549999999999 0.45125500000000013 1.0000\n O O16 1.0 0.862376 0.420024 0.719614 1.0000\n O O17 1.0 0.138548 0.576465 0.274942 1.0000\n O O18 1.0 0.8629819999999999 0.29339699999999985 0.948407 1.0000\n O O19 1.0 0.705779 0.134904 0.548694 1.0000\n O O20 1.0 0.67288 0.068365 0.12979 1.0000\n O O21 1.0 0.932055 0.3299369999999999 0.372838 1.0000\n O O22 1.0 0.40494600000000003 0.692298 0.559898 1.0000\n O O23 1.0 0.306914 0.5922039999999998 0.939932 1.0000\n O O24 1.0 0.6531979999999998 0.86291 0.557738 1.0000\n O O25 1.0 0.13787000000000002 0.34879599999999994 0.942838 1.0000\n O O26 1.0 0.945333 0.07665999999999998 0.129077 1.0000\n O O27 1.0 0.9276429999999999 0.059625 0.377491 1.0000\n O O28 1.0 0.29889599999999994 0.34198299999999987 0.215293 1.0000\n O O29 1.0 0.357829 0.298348 0.719247 1.0000\n O O30 1.0 0.414963 0.347113 0.052589 1.0000\n O O31 1.0 0.653239 0.58482 0.446845 1.0000\n O O32 1.0 0.578287 0.133106 0.775232 1.0000\n Co Co5 1.0 0.33498549 0.409148413 0.42658326700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01ae177b-3aee-4d5c-bc8d-32635334eb09", "mp_id": "mp-1036398", "action_prompt": "Insert a Am atom in the line between atoms at indices 30 and 5, and the inserted atom must be 3.28 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBO16\n_chemical_formula_sum \"Mg14 Al1 B1 O16\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBO16Am\n_chemical_formula_sum \"Mg14 Al1 B1 O16 Am1\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n Am Am1 1.0 0.5802253384 0.4999999999999999 0.33999999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22457144-9263-4781-8bb6-be3f99b81612", "mp_id": "mp-758607", "action_prompt": "Insert a B atom in the line between atoms at indices 25 and 8, and the inserted atom must be 3.32 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4Si4O16\n_chemical_formula_sum \"Li4 Co4 Si4 O16\"\n_cell_length_a 4.930845\n_cell_length_b 6.860282\n_cell_length_c 9.684071\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.395041 0.777166 0.6161389999999998 1.0000\n Li Li2 1.0 0.604959 0.277166 0.883861 1.0000\n Li Li3 1.0 0.104959 0.222834 0.116139 1.0000\n Li Li4 1.0 0.895041 0.722834 0.383861 1.0000\n Co Co1 1.0 0.011038 0.068254 0.5122459999999999 1.0000\n Co Co2 1.0 0.9889620000000001 0.568254 0.987754 1.0000\n Co Co3 1.0 0.488962 0.9317459999999999 0.012245999999999998 1.0000\n Co Co4 1.0 0.511038 0.431746 0.487754 1.0000\n Si Si1 1.0 0.933613 0.480166 0.65232 1.0000\n Si Si2 1.0 0.066387 0.980166 0.84768 1.0000\n Si Si3 1.0 0.566387 0.519834 0.15231999999999998 1.0000\n Si Si4 1.0 0.433613 0.019834 0.34768 1.0000\n O O1 1.0 0.738921 0.636321 0.566884 1.0000\n O O2 1.0 0.8007410000000001 0.278093 0.581022 1.0000\n O O3 1.0 0.254035 0.507982 0.6218209999999998 1.0000\n O O4 1.0 0.136299 0.97804 0.683982 1.0000\n O O5 1.0 0.863701 0.47804 0.8160179999999998 1.0000\n O O6 1.0 0.745965 0.007982 0.8781789999999999 1.0000\n O O7 1.0 0.199259 0.778093 0.918978 1.0000\n O O8 1.0 0.261079 0.136321 0.9331159999999998 1.0000\n O O9 1.0 0.761079 0.363679 0.066884 1.0000\n O O10 1.0 0.699259 0.721907 0.081022 1.0000\n O O11 1.0 0.245965 0.492018 0.12182099999999998 1.0000\n O O12 1.0 0.363701 0.02196 0.183982 1.0000\n O O13 1.0 0.636299 0.52196 0.316018 1.0000\n O O14 1.0 0.754035 0.9920179999999998 0.378179 1.0000\n O O15 1.0 0.300741 0.221907 0.418978 1.0000\n O O16 1.0 0.238921 0.863679 0.433116 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4Si4O16B\n_chemical_formula_sum \"Li4 Co4 Si4 O16 B1\"\n_cell_length_a 4.930845\n_cell_length_b 6.860282\n_cell_length_c 9.684071\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.395041 0.777166 0.6161389999999998 1.0000\n Li Li2 1.0 0.604959 0.277166 0.883861 1.0000\n Li Li3 1.0 0.104959 0.222834 0.116139 1.0000\n Li Li4 1.0 0.895041 0.722834 0.383861 1.0000\n Co Co1 1.0 0.011038 0.068254 0.5122459999999999 1.0000\n Co Co2 1.0 0.9889620000000001 0.568254 0.987754 1.0000\n Co Co3 1.0 0.488962 0.9317459999999999 0.012245999999999998 1.0000\n Co Co4 1.0 0.511038 0.431746 0.487754 1.0000\n Si Si1 1.0 0.933613 0.480166 0.65232 1.0000\n Si Si2 1.0 0.066387 0.980166 0.84768 1.0000\n Si Si3 1.0 0.566387 0.519834 0.15231999999999998 1.0000\n Si Si4 1.0 0.433613 0.019834 0.34768 1.0000\n O O1 1.0 0.738921 0.636321 0.566884 1.0000\n O O2 1.0 0.8007410000000001 0.278093 0.581022 1.0000\n O O3 1.0 0.254035 0.507982 0.6218209999999998 1.0000\n O O4 1.0 0.136299 0.97804 0.683982 1.0000\n O O5 1.0 0.863701 0.47804 0.8160179999999998 1.0000\n O O6 1.0 0.745965 0.007982 0.8781789999999999 1.0000\n O O7 1.0 0.199259 0.778093 0.918978 1.0000\n O O8 1.0 0.261079 0.136321 0.9331159999999998 1.0000\n O O9 1.0 0.761079 0.363679 0.066884 1.0000\n O O10 1.0 0.699259 0.721907 0.081022 1.0000\n O O11 1.0 0.245965 0.492018 0.12182099999999998 1.0000\n O O12 1.0 0.363701 0.02196 0.183982 1.0000\n O O13 1.0 0.636299 0.52196 0.316018 1.0000\n O O14 1.0 0.754035 0.9920179999999998 0.378179 1.0000\n O O15 1.0 0.300741 0.221907 0.418978 1.0000\n O O16 1.0 0.238921 0.863679 0.433116 1.0000\n B B1 1.0 0.8867431419999999 0.6137593720000001 0.580769199 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5961135d-2737-4302-9f6a-7b9d8f9d695c", "mp_id": "mp-775316", "action_prompt": "Insert a In atom in the line between atoms at indices 27 and 41, and the inserted atom must be 1.96 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Fe12O32\n_chemical_formula_sum \"Li8 Ti4 Fe12 O32\"\n_cell_length_a 8.397925\n_cell_length_b 8.40734447\n_cell_length_c 8.612380319999998\n_cell_angle_alpha 90.06248353\n_cell_angle_beta 90.01226097\n_cell_angle_gamma 90.14909803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999349 0.0021540000000000005 0.9994070000000002 1.0000\n Li Li2 1.0 0.747858 0.747265 0.2511470000000002 1.0000\n Li Li3 1.0 0.250145 0.750396 0.750592 1.0000\n Li Li4 1.0 0.501887 0.5010070000000002 0.999241 1.0000\n Li Li5 1.0 0.9961879999999999 0.5012 0.500029 1.0000\n Li Li6 1.0 0.251359 0.24707200000000004 0.249743 1.0000\n Li Li7 1.0 0.752509 0.249228 0.750487 1.0000\n Li Li8 1.0 0.497647 0.9994060000000001 0.49831200000000003 1.0000\n Ti Ti1 1.0 0.624567 0.8759350000000002 0.8734160000000003 1.0000\n Ti Ti2 1.0 0.127568 0.627731 0.133188 1.0000\n Ti Ti3 1.0 0.374143 0.381115 0.618648 1.0000\n Ti Ti4 1.0 0.877503 0.12105700000000001 0.37065500000000007 1.0000\n Fe Fe1 1.0 0.376695 0.8747400000000003 0.12340600000000002 1.0000\n Fe Fe2 1.0 0.127934 0.876827 0.376499 1.0000\n Fe Fe3 1.0 0.874247 0.8741460000000003 0.626445 1.0000\n Fe Fe4 1.0 0.378273 0.626128 0.37352 1.0000\n Fe Fe5 1.0 0.626306 0.625255 0.6260100000000003 1.0000\n Fe Fe6 1.0 0.874667 0.6257000000000004 0.87334 1.0000\n Fe Fe7 1.0 0.628567 0.37309 0.377606 1.0000\n Fe Fe8 1.0 0.877437 0.376154 0.128183 1.0000\n Fe Fe9 1.0 0.123398 0.375445 0.876062 1.0000\n Fe Fe10 1.0 0.623929 0.123333 0.122898 1.0000\n Fe Fe11 1.0 0.373132 0.12592600000000004 0.877805 1.0000\n Fe Fe12 1.0 0.12442399999999999 0.128739 0.622673 1.0000\n O O1 1.0 0.618015 0.883809 0.106411 1.0000\n O O2 1.0 0.388785 0.884986 0.885162 1.0000\n O O3 1.0 0.11518 0.896376 0.615201 1.0000\n O O4 1.0 0.131892 0.856024 0.131394 1.0000\n O O5 1.0 0.884935 0.8907500000000004 0.384551 1.0000\n O O6 1.0 0.364992 0.862047 0.36036500000000005 1.0000\n O O7 1.0 0.634342 0.867331 0.6414700000000002 1.0000\n O O8 1.0 0.860847 0.8671520000000001 0.864966 1.0000\n O O9 1.0 0.358055 0.629183 0.135107 1.0000\n O O10 1.0 0.133438 0.634426 0.358705 1.0000\n O O11 1.0 0.866117 0.637106 0.638368 1.0000\n O O12 1.0 0.380386 0.6089990000000003 0.614202 1.0000\n O O13 1.0 0.633486 0.640305 0.8641620000000003 1.0000\n O O14 1.0 0.614833 0.609261 0.388766 1.0000\n O O15 1.0 0.887936 0.608765 0.11424100000000004 1.0000\n O O16 1.0 0.117722 0.603249 0.890761 1.0000\n O O17 1.0 0.38584 0.382459 0.3920610000000001 1.0000\n O O18 1.0 0.605569 0.381409 0.620167 1.0000\n O O19 1.0 0.897303 0.383696 0.885731 1.0000\n O O20 1.0 0.865186 0.359106 0.3681590000000001 1.0000\n O O21 1.0 0.106736 0.3876530000000002 0.12057300000000001 1.0000\n O O22 1.0 0.647429 0.364378 0.134467 1.0000\n O O23 1.0 0.351812 0.368478 0.8610470000000001 1.0000\n O O24 1.0 0.13707900000000003 0.36012400000000017 0.630741 1.0000\n O O25 1.0 0.640877 0.135261 0.36431 1.0000\n O O26 1.0 0.869321 0.139821 0.14133 1.0000\n O O27 1.0 0.131031 0.149596 0.86523 1.0000\n O O28 1.0 0.615708 0.11157200000000005 0.8846260000000004 1.0000\n O O29 1.0 0.355681 0.138801 0.6367490000000001 1.0000\n O O30 1.0 0.38659799999999994 0.11513200000000004 0.11237500000000004 1.0000\n O O31 1.0 0.11087999999999998 0.11543700000000004 0.38179900000000005 1.0000\n O O32 1.0 0.892114 0.118256 0.6076280000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Fe12O32In\n_chemical_formula_sum \"Li8 Ti4 Fe12 O32 In1\"\n_cell_length_a 8.397925\n_cell_length_b 8.40734447\n_cell_length_c 8.612380319999998\n_cell_angle_alpha 90.06248353\n_cell_angle_beta 90.01226097\n_cell_angle_gamma 90.14909803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.999349 0.0021540000000000005 0.9994070000000002 1.0000\n Li Li2 1.0 0.747858 0.747265 0.2511470000000002 1.0000\n Li Li3 1.0 0.250145 0.750396 0.750592 1.0000\n Li Li4 1.0 0.501887 0.5010070000000002 0.999241 1.0000\n Li Li5 1.0 0.9961879999999999 0.5012 0.500029 1.0000\n Li Li6 1.0 0.251359 0.24707200000000004 0.249743 1.0000\n Li Li7 1.0 0.752509 0.249228 0.750487 1.0000\n Li Li8 1.0 0.497647 0.9994060000000001 0.49831200000000003 1.0000\n Ti Ti1 1.0 0.624567 0.8759350000000002 0.8734160000000003 1.0000\n Ti Ti2 1.0 0.127568 0.627731 0.133188 1.0000\n Ti Ti3 1.0 0.374143 0.381115 0.618648 1.0000\n Ti Ti4 1.0 0.877503 0.12105700000000001 0.37065500000000007 1.0000\n Fe Fe1 1.0 0.376695 0.8747400000000003 0.12340600000000002 1.0000\n Fe Fe2 1.0 0.127934 0.876827 0.376499 1.0000\n Fe Fe3 1.0 0.874247 0.8741460000000003 0.626445 1.0000\n Fe Fe4 1.0 0.378273 0.626128 0.37352 1.0000\n Fe Fe5 1.0 0.626306 0.625255 0.6260100000000003 1.0000\n Fe Fe6 1.0 0.874667 0.6257000000000004 0.87334 1.0000\n Fe Fe7 1.0 0.628567 0.37309 0.377606 1.0000\n Fe Fe8 1.0 0.877437 0.376154 0.128183 1.0000\n Fe Fe9 1.0 0.123398 0.375445 0.876062 1.0000\n Fe Fe10 1.0 0.623929 0.123333 0.122898 1.0000\n Fe Fe11 1.0 0.373132 0.12592600000000004 0.877805 1.0000\n Fe Fe12 1.0 0.12442399999999999 0.128739 0.622673 1.0000\n O O1 1.0 0.618015 0.883809 0.106411 1.0000\n O O2 1.0 0.388785 0.884986 0.885162 1.0000\n O O3 1.0 0.11518 0.896376 0.615201 1.0000\n O O4 1.0 0.131892 0.856024 0.131394 1.0000\n O O5 1.0 0.884935 0.8907500000000004 0.384551 1.0000\n O O6 1.0 0.364992 0.862047 0.36036500000000005 1.0000\n O O7 1.0 0.634342 0.867331 0.6414700000000002 1.0000\n O O8 1.0 0.860847 0.8671520000000001 0.864966 1.0000\n O O9 1.0 0.358055 0.629183 0.135107 1.0000\n O O10 1.0 0.133438 0.634426 0.358705 1.0000\n O O11 1.0 0.866117 0.637106 0.638368 1.0000\n O O12 1.0 0.380386 0.6089990000000003 0.614202 1.0000\n O O13 1.0 0.633486 0.640305 0.8641620000000003 1.0000\n O O14 1.0 0.614833 0.609261 0.388766 1.0000\n O O15 1.0 0.887936 0.608765 0.11424100000000004 1.0000\n O O16 1.0 0.117722 0.603249 0.890761 1.0000\n O O17 1.0 0.38584 0.382459 0.3920610000000001 1.0000\n O O18 1.0 0.605569 0.381409 0.620167 1.0000\n O O19 1.0 0.897303 0.383696 0.885731 1.0000\n O O20 1.0 0.865186 0.359106 0.3681590000000001 1.0000\n O O21 1.0 0.106736 0.3876530000000002 0.12057300000000001 1.0000\n O O22 1.0 0.647429 0.364378 0.134467 1.0000\n O O23 1.0 0.351812 0.368478 0.8610470000000001 1.0000\n O O24 1.0 0.13707900000000003 0.36012400000000017 0.630741 1.0000\n O O25 1.0 0.640877 0.135261 0.36431 1.0000\n O O26 1.0 0.869321 0.139821 0.14133 1.0000\n O O27 1.0 0.131031 0.149596 0.86523 1.0000\n O O28 1.0 0.615708 0.11157200000000005 0.8846260000000004 1.0000\n O O29 1.0 0.355681 0.138801 0.6367490000000001 1.0000\n O O30 1.0 0.38659799999999994 0.11513200000000004 0.11237500000000004 1.0000\n O O31 1.0 0.11087999999999998 0.11543700000000004 0.38179900000000005 1.0000\n O O32 1.0 0.892114 0.118256 0.6076280000000002 1.0000\n In In1 1.0 0.264047883 0.723606415 0.26776166700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47d4fb21-6a2d-4262-b9fe-dbf161231542", "mp_id": "mp-558350", "action_prompt": "Insert a Md atom in the line between atoms at indices 1 and 41, and the inserted atom must be 1.05 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24\n_chemical_formula_sum \"Zn16 Te8 Br16 O24\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24Md\n_chemical_formula_sum \"Zn16 Te8 Br16 O24 Md1\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n Md Md1 1.0 0.346733445 0.8951964310000001 0.410456616 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c29f7bd-32db-4afb-b66f-af9e3257e89b", "mp_id": "mp-2230319", "action_prompt": "Insert a Zn atom in the line between atoms at indices 17 and 2, and the inserted atom must be 1.99 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O6F6\n_chemical_formula_sum \"Mg1 Fe6 O6 F6\"\n_cell_length_a 5.04393797\n_cell_length_b 14.3697501\n_cell_length_c 3.088218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.21357987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.529396 0.998744 0.0 1.0000\n Fe Fe1 1.0 0.026353 0.004807000000000002 0.0 1.0000\n Fe Fe2 1.0 0.014359999999999986 0.33995200000000014 0.0 1.0000\n Fe Fe3 1.0 0.0003580000000000093 0.656964 0.0 1.0000\n Fe Fe4 1.0 0.588351 0.187945 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.44280699999999995 0.49706900000000004 0.49999999999999983 1.0000\n Fe Fe6 1.0 0.41891799999999996 0.814424 0.49999999999999983 1.0000\n O O1 1.0 0.162553 0.5981870000000001 0.49999999999999983 1.0000\n O O2 1.0 0.28059 0.945477 0.49999999999999983 1.0000\n O O3 1.0 0.24542199999999995 0.7639640000000002 0.0 1.0000\n O O4 1.0 0.306487 0.434182 0.0 1.0000\n O O5 1.0 0.760977 0.2482020000000001 0.0 1.0000\n O O6 1.0 0.7697749999999999 0.044189 0.49999999999999983 1.0000\n F F1 1.0 0.22124099999999997 0.279119 0.49999999999999983 1.0000\n F F2 1.0 0.326831 0.11769100000000005 0.0 1.0000\n F F3 1.0 0.663493 0.56667 0.0 1.0000\n F F4 1.0 0.678302 0.86919 0.0 1.0000\n F F5 1.0 0.818957 0.4132520000000002 0.49999999999999983 1.0000\n F F6 1.0 0.7587140000000001 0.7199770000000003 0.49999999999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O6F6Zn\n_chemical_formula_sum \"Mg1 Fe6 O6 F6 Zn1\"\n_cell_length_a 5.04393797\n_cell_length_b 14.3697501\n_cell_length_c 3.088218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.21357987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.529396 0.998744 0.0 1.0000\n Fe Fe1 1.0 0.026353 0.004807000000000002 0.0 1.0000\n Fe Fe2 1.0 0.014359999999999986 0.33995200000000014 0.0 1.0000\n Fe Fe3 1.0 0.0003580000000000093 0.656964 0.0 1.0000\n Fe Fe4 1.0 0.588351 0.187945 0.49999999999999983 1.0000\n Fe Fe5 1.0 0.44280699999999995 0.49706900000000004 0.49999999999999983 1.0000\n Fe Fe6 1.0 0.41891799999999996 0.814424 0.49999999999999983 1.0000\n O O1 1.0 0.162553 0.5981870000000001 0.49999999999999983 1.0000\n O O2 1.0 0.28059 0.945477 0.49999999999999983 1.0000\n O O3 1.0 0.24542199999999995 0.7639640000000002 0.0 1.0000\n O O4 1.0 0.306487 0.434182 0.0 1.0000\n O O5 1.0 0.760977 0.2482020000000001 0.0 1.0000\n O O6 1.0 0.7697749999999999 0.044189 0.49999999999999983 1.0000\n F F1 1.0 0.22124099999999997 0.279119 0.49999999999999983 1.0000\n F F2 1.0 0.326831 0.11769100000000005 0.0 1.0000\n F F3 1.0 0.663493 0.56667 0.0 1.0000\n F F4 1.0 0.678302 0.86919 0.0 1.0000\n F F5 1.0 0.818957 0.4132520000000002 0.49999999999999983 1.0000\n F F6 1.0 0.7587140000000001 0.7199770000000003 0.49999999999999983 1.0000\n Zn Zn1 1.0 0.46252052900000007 0.3807801000000002 0.2784999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63075585-eedd-4d5a-b345-be4acacd9ee3", "mp_id": "mp-728512", "action_prompt": "Insert a Hf atom in the line between atoms at indices 33 and 30, and the inserted atom must be 5.46 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Ce4Ti2Si8B8O48\n_chemical_formula_sum \"Ca8 Ce4 Ti2 Si8 B8 O48\"\n_cell_length_a 4.8078\n_cell_length_b 10.367604\n_cell_length_c 19.06387455\n_cell_angle_alpha 68.01810942\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9998919999999999 0.3377419999999999 0.24654400000000004 1.0000\n Ca Ca2 1.0 0.9998919999999999 0.6622579999999998 0.253456 1.0000\n Ca Ca3 1.0 0.00010799999999999998 0.662258 0.753456 1.0000\n Ca Ca4 1.0 0.00010799999999999998 0.3377419999999999 0.7465440000000002 1.0000\n Ca Ca5 1.0 0.034927999999999994 0.07023299999999999 0.156063 1.0000\n Ca Ca6 1.0 0.034927999999999994 0.929767 0.343937 1.0000\n Ca Ca7 1.0 0.965072 0.929767 0.843937 1.0000\n Ca Ca8 1.0 0.965072 0.07023299999999999 0.656063 1.0000\n Ce Ce1 1.0 0.983754 0.344965 0.463933 1.0000\n Ce Ce2 1.0 0.983754 0.655035 0.036067 1.0000\n Ce Ce3 1.0 0.016246 0.655035 0.536067 1.0000\n Ce Ce4 1.0 0.016246 0.3449650000000001 0.963933 1.0000\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.514616 0.645193 0.3982310000000001 1.0000\n Si Si2 1.0 0.514616 0.35480699999999993 0.101769 1.0000\n Si Si3 1.0 0.4853839999999999 0.35480699999999993 0.601769 1.0000\n Si Si4 1.0 0.4853839999999999 0.6451929999999999 0.8982310000000001 1.0000\n Si Si5 1.0 0.49751500000000004 0.8369789999999999 0.114393 1.0000\n Si Si6 1.0 0.49751500000000004 0.163021 0.385607 1.0000\n Si Si7 1.0 0.502485 0.16302100000000003 0.885607 1.0000\n Si Si8 1.0 0.502485 0.8369789999999999 0.614393 1.0000\n B B1 1.0 0.47362999999999994 0.450689 0.328441 1.0000\n B B2 1.0 0.47362999999999994 0.5493109999999999 0.17155900000000004 1.0000\n B B3 1.0 0.52637 0.5493109999999998 0.671559 1.0000\n B B4 1.0 0.52637 0.4506890000000001 0.828441 1.0000\n B B5 1.0 0.536282 0.86677 0.254451 1.0000\n B B6 1.0 0.536282 0.1332299999999999 0.24554900000000002 1.0000\n B B7 1.0 0.463718 0.13322999999999988 0.7455490000000002 1.0000\n B B8 1.0 0.463718 0.8667700000000003 0.754451 1.0000\n O O1 1.0 0.758986 0.438415 0.04096000000000001 1.0000\n O O2 1.0 0.758986 0.5615849999999999 0.45904 1.0000\n O O3 1.0 0.241014 0.5615849999999999 0.9590400000000001 1.0000\n O O4 1.0 0.241014 0.4384150000000001 0.54096 1.0000\n O O5 1.0 0.681596 0.24308299999999997 0.17567200000000005 1.0000\n O O6 1.0 0.681596 0.756917 0.324328 1.0000\n O O7 1.0 0.318404 0.756917 0.824328 1.0000\n O O8 1.0 0.318404 0.24308300000000005 0.675672 1.0000\n O O9 1.0 0.289892 0.722988 0.432528 1.0000\n O O10 1.0 0.289892 0.277012 0.06747200000000002 1.0000\n O O11 1.0 0.710108 0.277012 0.567472 1.0000\n O O12 1.0 0.710108 0.722988 0.932528 1.0000\n O O13 1.0 0.334166 0.5371189999999999 0.3683620000000001 1.0000\n O O14 1.0 0.334166 0.462881 0.131638 1.0000\n O O15 1.0 0.665834 0.462881 0.631638 1.0000\n O O16 1.0 0.665834 0.5371190000000001 0.868362 1.0000\n O O17 1.0 0.8381289999999999 0.14239700000000002 0.029691 1.0000\n O O18 1.0 0.8381289999999999 0.857603 0.470309 1.0000\n O O19 1.0 0.161871 0.857603 0.970309 1.0000\n O O20 1.0 0.161871 0.14239700000000002 0.529691 1.0000\n O O21 1.0 0.24512799999999998 0.14339399999999997 0.24487700000000004 1.0000\n O O22 1.0 0.24512799999999998 0.856606 0.255123 1.0000\n O O23 1.0 0.754872 0.856606 0.755123 1.0000\n O O24 1.0 0.754872 0.14339400000000002 0.744877 1.0000\n O O25 1.0 0.7684249999999999 0.44399799999999995 0.336459 1.0000\n O O26 1.0 0.7684249999999999 0.556002 0.163541 1.0000\n O O27 1.0 0.231575 0.5560019999999998 0.663541 1.0000\n O O28 1.0 0.231575 0.4439979999999998 0.8364590000000002 1.0000\n O O29 1.0 0.325785 0.31097100000000005 0.367537 1.0000\n O O30 1.0 0.325785 0.689029 0.132463 1.0000\n O O31 1.0 0.674215 0.6890289999999998 0.632463 1.0000\n O O32 1.0 0.674215 0.3109709999999998 0.8675370000000002 1.0000\n O O33 1.0 0.668583 0.8384869999999998 0.18869800000000003 1.0000\n O O34 1.0 0.668583 0.161513 0.311302 1.0000\n O O35 1.0 0.331417 0.16151300000000005 0.811302 1.0000\n O O36 1.0 0.331417 0.8384869999999998 0.6886980000000001 1.0000\n O O37 1.0 0.262298 0.043036000000000005 0.414066 1.0000\n O O38 1.0 0.262298 0.956964 0.085934 1.0000\n O O39 1.0 0.737702 0.956964 0.585934 1.0000\n O O40 1.0 0.737702 0.04303599999999996 0.9140660000000002 1.0000\n O O41 1.0 0.749353 0.15781399999999995 0.44373 1.0000\n O O42 1.0 0.749353 0.8421860000000001 0.05627 1.0000\n O O43 1.0 0.25064699999999995 0.8421859999999999 0.5562700000000003 1.0000\n O O44 1.0 0.25064699999999995 0.157814 0.94373 1.0000\n O O45 1.0 0.661842 0.0 0.25 1.0000\n O O46 1.0 0.338158 0.0 0.75 1.0000\n O O47 1.0 0.36238799999999993 0.5 0.25 1.0000\n O O48 1.0 0.637612 0.49999999999999983 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Ce4Ti2Si8B8O48Hf\n_chemical_formula_sum \"Ca8 Ce4 Ti2 Si8 B8 O48 Hf1\"\n_cell_length_a 4.8078\n_cell_length_b 10.367604\n_cell_length_c 19.06387455\n_cell_angle_alpha 68.01810942\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9998919999999999 0.3377419999999999 0.24654400000000004 1.0000\n Ca Ca2 1.0 0.9998919999999999 0.6622579999999998 0.253456 1.0000\n Ca Ca3 1.0 0.00010799999999999998 0.662258 0.753456 1.0000\n Ca Ca4 1.0 0.00010799999999999998 0.3377419999999999 0.7465440000000002 1.0000\n Ca Ca5 1.0 0.034927999999999994 0.07023299999999999 0.156063 1.0000\n Ca Ca6 1.0 0.034927999999999994 0.929767 0.343937 1.0000\n Ca Ca7 1.0 0.965072 0.929767 0.843937 1.0000\n Ca Ca8 1.0 0.965072 0.07023299999999999 0.656063 1.0000\n Ce Ce1 1.0 0.983754 0.344965 0.463933 1.0000\n Ce Ce2 1.0 0.983754 0.655035 0.036067 1.0000\n Ce Ce3 1.0 0.016246 0.655035 0.536067 1.0000\n Ce Ce4 1.0 0.016246 0.3449650000000001 0.963933 1.0000\n Ti Ti1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.514616 0.645193 0.3982310000000001 1.0000\n Si Si2 1.0 0.514616 0.35480699999999993 0.101769 1.0000\n Si Si3 1.0 0.4853839999999999 0.35480699999999993 0.601769 1.0000\n Si Si4 1.0 0.4853839999999999 0.6451929999999999 0.8982310000000001 1.0000\n Si Si5 1.0 0.49751500000000004 0.8369789999999999 0.114393 1.0000\n Si Si6 1.0 0.49751500000000004 0.163021 0.385607 1.0000\n Si Si7 1.0 0.502485 0.16302100000000003 0.885607 1.0000\n Si Si8 1.0 0.502485 0.8369789999999999 0.614393 1.0000\n B B1 1.0 0.47362999999999994 0.450689 0.328441 1.0000\n B B2 1.0 0.47362999999999994 0.5493109999999999 0.17155900000000004 1.0000\n B B3 1.0 0.52637 0.5493109999999998 0.671559 1.0000\n B B4 1.0 0.52637 0.4506890000000001 0.828441 1.0000\n B B5 1.0 0.536282 0.86677 0.254451 1.0000\n B B6 1.0 0.536282 0.1332299999999999 0.24554900000000002 1.0000\n B B7 1.0 0.463718 0.13322999999999988 0.7455490000000002 1.0000\n B B8 1.0 0.463718 0.8667700000000003 0.754451 1.0000\n O O1 1.0 0.758986 0.438415 0.04096000000000001 1.0000\n O O2 1.0 0.758986 0.5615849999999999 0.45904 1.0000\n O O3 1.0 0.241014 0.5615849999999999 0.9590400000000001 1.0000\n O O4 1.0 0.241014 0.4384150000000001 0.54096 1.0000\n O O5 1.0 0.681596 0.24308299999999997 0.17567200000000005 1.0000\n O O6 1.0 0.681596 0.756917 0.324328 1.0000\n O O7 1.0 0.318404 0.756917 0.824328 1.0000\n O O8 1.0 0.318404 0.24308300000000005 0.675672 1.0000\n O O9 1.0 0.289892 0.722988 0.432528 1.0000\n O O10 1.0 0.289892 0.277012 0.06747200000000002 1.0000\n O O11 1.0 0.710108 0.277012 0.567472 1.0000\n O O12 1.0 0.710108 0.722988 0.932528 1.0000\n O O13 1.0 0.334166 0.5371189999999999 0.3683620000000001 1.0000\n O O14 1.0 0.334166 0.462881 0.131638 1.0000\n O O15 1.0 0.665834 0.462881 0.631638 1.0000\n O O16 1.0 0.665834 0.5371190000000001 0.868362 1.0000\n O O17 1.0 0.8381289999999999 0.14239700000000002 0.029691 1.0000\n O O18 1.0 0.8381289999999999 0.857603 0.470309 1.0000\n O O19 1.0 0.161871 0.857603 0.970309 1.0000\n O O20 1.0 0.161871 0.14239700000000002 0.529691 1.0000\n O O21 1.0 0.24512799999999998 0.14339399999999997 0.24487700000000004 1.0000\n O O22 1.0 0.24512799999999998 0.856606 0.255123 1.0000\n O O23 1.0 0.754872 0.856606 0.755123 1.0000\n O O24 1.0 0.754872 0.14339400000000002 0.744877 1.0000\n O O25 1.0 0.7684249999999999 0.44399799999999995 0.336459 1.0000\n O O26 1.0 0.7684249999999999 0.556002 0.163541 1.0000\n O O27 1.0 0.231575 0.5560019999999998 0.663541 1.0000\n O O28 1.0 0.231575 0.4439979999999998 0.8364590000000002 1.0000\n O O29 1.0 0.325785 0.31097100000000005 0.367537 1.0000\n O O30 1.0 0.325785 0.689029 0.132463 1.0000\n O O31 1.0 0.674215 0.6890289999999998 0.632463 1.0000\n O O32 1.0 0.674215 0.3109709999999998 0.8675370000000002 1.0000\n O O33 1.0 0.668583 0.8384869999999998 0.18869800000000003 1.0000\n O O34 1.0 0.668583 0.161513 0.311302 1.0000\n O O35 1.0 0.331417 0.16151300000000005 0.811302 1.0000\n O O36 1.0 0.331417 0.8384869999999998 0.6886980000000001 1.0000\n O O37 1.0 0.262298 0.043036000000000005 0.414066 1.0000\n O O38 1.0 0.262298 0.956964 0.085934 1.0000\n O O39 1.0 0.737702 0.956964 0.585934 1.0000\n O O40 1.0 0.737702 0.04303599999999996 0.9140660000000002 1.0000\n O O41 1.0 0.749353 0.15781399999999995 0.44373 1.0000\n O O42 1.0 0.749353 0.8421860000000001 0.05627 1.0000\n O O43 1.0 0.25064699999999995 0.8421859999999999 0.5562700000000003 1.0000\n O O44 1.0 0.25064699999999995 0.157814 0.94373 1.0000\n O O45 1.0 0.661842 0.0 0.25 1.0000\n O O46 1.0 0.338158 0.0 0.75 1.0000\n O O47 1.0 0.36238799999999993 0.5 0.25 1.0000\n O O48 1.0 0.637612 0.49999999999999983 0.75 1.0000\n Hf Hf1 1.0 0.527970488 0.438415 0.26396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3e81e2b-bc63-4152-b103-60727b97b4b9", "mp_id": "mp-1105449", "action_prompt": "Insert a Ga atom in the line between atoms at indices 1 and 19, and the inserted atom must be 5.04 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12Ga\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12 Ga1\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n Ga Ga1 1.0 0.391088181 0.592777382 0.34586589599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91473dd6-f492-48df-b657-b69ed37beea0", "mp_id": "mp-608551", "action_prompt": "Insert a Os atom in the line between atoms at indices 15 and 11, and the inserted atom must be 4.87 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Al4Br16\n_chemical_formula_sum \"Ti2 Al4 Br16\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Al4Br16Os\n_chemical_formula_sum \"Ti2 Al4 Br16 Os1\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n Os Os1 1.0 0.578646 0.501389 0.20226635999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ee229bb-3a4a-4656-a1c4-3745d0ace2b1", "mp_id": "mp-1176688", "action_prompt": "Insert a Rf atom in the line between atoms at indices 25 and 58, and the inserted atom must be 3.60 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe12Si12O48\n_chemical_formula_sum \"Li12 Fe12 Si12 O48\"\n_cell_length_a 5.485882\n_cell_length_b 8.264865\n_cell_length_c 18.762459\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4827960000000001 0.172903 0.417378 1.0000\n Li Li2 1.0 0.017204000000000004 0.6729030000000004 0.417378 1.0000\n Li Li3 1.0 0.49999999999999994 0.829539 0.25 1.0000\n Li Li4 1.0 0.0 0.329538 0.25 1.0000\n Li Li5 1.0 0.517204 0.172903 0.082622 1.0000\n Li Li6 1.0 0.982796 0.6729030000000004 0.082622 1.0000\n Li Li7 1.0 0.4827960000000001 0.827097 0.9173780000000001 1.0000\n Li Li8 1.0 0.017204000000000004 0.3270970000000002 0.9173780000000001 1.0000\n Li Li9 1.0 0.49999999999999994 0.170461 0.75 1.0000\n Li Li10 1.0 0.0 0.670461 0.75 1.0000\n Li Li11 1.0 0.517204 0.827097 0.582622 1.0000\n Li Li12 1.0 0.982796 0.3270970000000002 0.582622 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.992941 0.001355 0.3331 1.0000\n Fe Fe4 1.0 0.5070590000000001 0.501355 0.3331 1.0000\n Fe Fe5 1.0 0.007059000000000002 0.001355 0.1669 1.0000\n Fe Fe6 1.0 0.49294100000000013 0.501355 0.1669 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.0 0.0 1.0000\n Fe Fe9 1.0 0.992941 0.998645 0.8331 1.0000\n Fe Fe10 1.0 0.5070590000000001 0.49864500000000006 0.8331 1.0000\n Fe Fe11 1.0 0.007059000000000002 0.998645 0.6669 1.0000\n Fe Fe12 1.0 0.49294100000000013 0.49864500000000006 0.6669 1.0000\n Si Si1 1.0 0.49973700000000004 0.8472970000000002 0.417291 1.0000\n Si Si2 1.0 0.000263 0.3472970000000002 0.417291 1.0000\n Si Si3 1.0 0.49999999999999994 0.15392 0.25 1.0000\n Si Si4 1.0 0.0 0.65392 0.25 1.0000\n Si Si5 1.0 0.500263 0.8472970000000002 0.082709 1.0000\n Si Si6 1.0 0.9997370000000001 0.3472970000000002 0.082709 1.0000\n Si Si7 1.0 0.49973700000000004 0.1527030000000001 0.917291 1.0000\n Si Si8 1.0 0.000263 0.652703 0.917291 1.0000\n Si Si9 1.0 0.49999999999999994 0.8460800000000004 0.75 1.0000\n Si Si10 1.0 0.0 0.34608000000000017 0.75 1.0000\n Si Si11 1.0 0.500263 0.1527030000000001 0.582709 1.0000\n Si Si12 1.0 0.9997370000000001 0.652703 0.582709 1.0000\n O O1 1.0 0.000996 0.7635320000000003 0.511347 1.0000\n O O2 1.0 0.500996 0.736468 0.48865300000000006 1.0000\n O O3 1.0 0.999004 0.236468 0.48865300000000006 1.0000\n O O4 1.0 0.7561040000000001 0.47350000000000014 0.416689 1.0000\n O O5 1.0 0.238337 0.471805 0.416885 1.0000\n O O6 1.0 0.261663 0.971805 0.416885 1.0000\n O O7 1.0 0.743896 0.9735 0.416689 1.0000\n O O8 1.0 0.4928170000000001 0.734699 0.346242 1.0000\n O O9 1.0 0.007183 0.234699 0.346242 1.0000\n O O10 1.0 0.492082 0.264956 0.321717 1.0000\n O O11 1.0 0.007918000000000001 0.7649560000000003 0.321717 1.0000\n O O12 1.0 0.23328200000000002 0.527635 0.250071 1.0000\n O O13 1.0 0.766718 0.527635 0.249929 1.0000\n O O14 1.0 0.7332820000000001 0.027635 0.249929 1.0000\n O O15 1.0 0.266718 0.027635 0.250071 1.0000\n O O16 1.0 0.507918 0.264956 0.178283 1.0000\n O O17 1.0 0.9920820000000001 0.7649560000000003 0.178283 1.0000\n O O18 1.0 0.5071830000000002 0.734699 0.153758 1.0000\n O O19 1.0 0.9928170000000002 0.234699 0.153758 1.0000\n O O20 1.0 0.243896 0.47350000000000014 0.083311 1.0000\n O O21 1.0 0.7616630000000001 0.471805 0.08311500000000001 1.0000\n O O22 1.0 0.738337 0.971805 0.08311500000000001 1.0000\n O O23 1.0 0.256104 0.9735 0.083311 1.0000\n O O24 1.0 0.49900400000000006 0.736468 0.011347 1.0000\n O O25 1.0 0.000996 0.236468 0.011347 1.0000\n O O26 1.0 0.500996 0.263532 0.988653 1.0000\n O O27 1.0 0.999004 0.7635320000000003 0.988653 1.0000\n O O28 1.0 0.7561040000000001 0.5265000000000003 0.916689 1.0000\n O O29 1.0 0.238337 0.528195 0.916885 1.0000\n O O30 1.0 0.261663 0.02819500000000001 0.916885 1.0000\n O O31 1.0 0.743896 0.0265 0.916689 1.0000\n O O32 1.0 0.4928170000000001 0.265301 0.846242 1.0000\n O O33 1.0 0.007183 0.7653010000000003 0.846242 1.0000\n O O34 1.0 0.492082 0.735044 0.821717 1.0000\n O O35 1.0 0.007918000000000001 0.235044 0.821717 1.0000\n O O36 1.0 0.766718 0.472365 0.749929 1.0000\n O O37 1.0 0.23328200000000002 0.472365 0.750071 1.0000\n O O38 1.0 0.266718 0.972365 0.750071 1.0000\n O O39 1.0 0.7332820000000001 0.972365 0.749929 1.0000\n O O40 1.0 0.507918 0.735044 0.678283 1.0000\n O O41 1.0 0.9920820000000001 0.235044 0.678283 1.0000\n O O42 1.0 0.5071830000000002 0.265301 0.653758 1.0000\n O O43 1.0 0.9928170000000002 0.7653010000000003 0.653758 1.0000\n O O44 1.0 0.243896 0.5265000000000003 0.583311 1.0000\n O O45 1.0 0.7616630000000001 0.528195 0.583115 1.0000\n O O46 1.0 0.738337 0.02819500000000001 0.583115 1.0000\n O O47 1.0 0.256104 0.0265 0.583311 1.0000\n O O48 1.0 0.49900400000000006 0.263532 0.511347 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe12Si12O48Rf\n_chemical_formula_sum \"Li12 Fe12 Si12 O48 Rf1\"\n_cell_length_a 5.485882\n_cell_length_b 8.264865\n_cell_length_c 18.762459\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4827960000000001 0.172903 0.417378 1.0000\n Li Li2 1.0 0.017204000000000004 0.6729030000000004 0.417378 1.0000\n Li Li3 1.0 0.49999999999999994 0.829539 0.25 1.0000\n Li Li4 1.0 0.0 0.329538 0.25 1.0000\n Li Li5 1.0 0.517204 0.172903 0.082622 1.0000\n Li Li6 1.0 0.982796 0.6729030000000004 0.082622 1.0000\n Li Li7 1.0 0.4827960000000001 0.827097 0.9173780000000001 1.0000\n Li Li8 1.0 0.017204000000000004 0.3270970000000002 0.9173780000000001 1.0000\n Li Li9 1.0 0.49999999999999994 0.170461 0.75 1.0000\n Li Li10 1.0 0.0 0.670461 0.75 1.0000\n Li Li11 1.0 0.517204 0.827097 0.582622 1.0000\n Li Li12 1.0 0.982796 0.3270970000000002 0.582622 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.992941 0.001355 0.3331 1.0000\n Fe Fe4 1.0 0.5070590000000001 0.501355 0.3331 1.0000\n Fe Fe5 1.0 0.007059000000000002 0.001355 0.1669 1.0000\n Fe Fe6 1.0 0.49294100000000013 0.501355 0.1669 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.0 0.0 1.0000\n Fe Fe9 1.0 0.992941 0.998645 0.8331 1.0000\n Fe Fe10 1.0 0.5070590000000001 0.49864500000000006 0.8331 1.0000\n Fe Fe11 1.0 0.007059000000000002 0.998645 0.6669 1.0000\n Fe Fe12 1.0 0.49294100000000013 0.49864500000000006 0.6669 1.0000\n Si Si1 1.0 0.49973700000000004 0.8472970000000002 0.417291 1.0000\n Si Si2 1.0 0.000263 0.3472970000000002 0.417291 1.0000\n Si Si3 1.0 0.49999999999999994 0.15392 0.25 1.0000\n Si Si4 1.0 0.0 0.65392 0.25 1.0000\n Si Si5 1.0 0.500263 0.8472970000000002 0.082709 1.0000\n Si Si6 1.0 0.9997370000000001 0.3472970000000002 0.082709 1.0000\n Si Si7 1.0 0.49973700000000004 0.1527030000000001 0.917291 1.0000\n Si Si8 1.0 0.000263 0.652703 0.917291 1.0000\n Si Si9 1.0 0.49999999999999994 0.8460800000000004 0.75 1.0000\n Si Si10 1.0 0.0 0.34608000000000017 0.75 1.0000\n Si Si11 1.0 0.500263 0.1527030000000001 0.582709 1.0000\n Si Si12 1.0 0.9997370000000001 0.652703 0.582709 1.0000\n O O1 1.0 0.000996 0.7635320000000003 0.511347 1.0000\n O O2 1.0 0.500996 0.736468 0.48865300000000006 1.0000\n O O3 1.0 0.999004 0.236468 0.48865300000000006 1.0000\n O O4 1.0 0.7561040000000001 0.47350000000000014 0.416689 1.0000\n O O5 1.0 0.238337 0.471805 0.416885 1.0000\n O O6 1.0 0.261663 0.971805 0.416885 1.0000\n O O7 1.0 0.743896 0.9735 0.416689 1.0000\n O O8 1.0 0.4928170000000001 0.734699 0.346242 1.0000\n O O9 1.0 0.007183 0.234699 0.346242 1.0000\n O O10 1.0 0.492082 0.264956 0.321717 1.0000\n O O11 1.0 0.007918000000000001 0.7649560000000003 0.321717 1.0000\n O O12 1.0 0.23328200000000002 0.527635 0.250071 1.0000\n O O13 1.0 0.766718 0.527635 0.249929 1.0000\n O O14 1.0 0.7332820000000001 0.027635 0.249929 1.0000\n O O15 1.0 0.266718 0.027635 0.250071 1.0000\n O O16 1.0 0.507918 0.264956 0.178283 1.0000\n O O17 1.0 0.9920820000000001 0.7649560000000003 0.178283 1.0000\n O O18 1.0 0.5071830000000002 0.734699 0.153758 1.0000\n O O19 1.0 0.9928170000000002 0.234699 0.153758 1.0000\n O O20 1.0 0.243896 0.47350000000000014 0.083311 1.0000\n O O21 1.0 0.7616630000000001 0.471805 0.08311500000000001 1.0000\n O O22 1.0 0.738337 0.971805 0.08311500000000001 1.0000\n O O23 1.0 0.256104 0.9735 0.083311 1.0000\n O O24 1.0 0.49900400000000006 0.736468 0.011347 1.0000\n O O25 1.0 0.000996 0.236468 0.011347 1.0000\n O O26 1.0 0.500996 0.263532 0.988653 1.0000\n O O27 1.0 0.999004 0.7635320000000003 0.988653 1.0000\n O O28 1.0 0.7561040000000001 0.5265000000000003 0.916689 1.0000\n O O29 1.0 0.238337 0.528195 0.916885 1.0000\n O O30 1.0 0.261663 0.02819500000000001 0.916885 1.0000\n O O31 1.0 0.743896 0.0265 0.916689 1.0000\n O O32 1.0 0.4928170000000001 0.265301 0.846242 1.0000\n O O33 1.0 0.007183 0.7653010000000003 0.846242 1.0000\n O O34 1.0 0.492082 0.735044 0.821717 1.0000\n O O35 1.0 0.007918000000000001 0.235044 0.821717 1.0000\n O O36 1.0 0.766718 0.472365 0.749929 1.0000\n O O37 1.0 0.23328200000000002 0.472365 0.750071 1.0000\n O O38 1.0 0.266718 0.972365 0.750071 1.0000\n O O39 1.0 0.7332820000000001 0.972365 0.749929 1.0000\n O O40 1.0 0.507918 0.735044 0.678283 1.0000\n O O41 1.0 0.9920820000000001 0.235044 0.678283 1.0000\n O O42 1.0 0.5071830000000002 0.265301 0.653758 1.0000\n O O43 1.0 0.9928170000000002 0.7653010000000003 0.653758 1.0000\n O O44 1.0 0.243896 0.5265000000000003 0.583311 1.0000\n O O45 1.0 0.7616630000000001 0.528195 0.583115 1.0000\n O O46 1.0 0.738337 0.02819500000000001 0.583115 1.0000\n O O47 1.0 0.256104 0.0265 0.583311 1.0000\n O O48 1.0 0.49900400000000006 0.263532 0.511347 1.0000\n Rf Rf1 1.0 0.11206551699999999 0.6209477110000001 0.27134174 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06a8864e-6144-4154-bd8e-10a406dab48b", "mp_id": "mp-30447", "action_prompt": "Insert a Ca atom in the line between atoms at indices 14 and 4, and the inserted atom must be 3.62 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18\n_chemical_formula_sum \"Sr18 Cd8 Bi18\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18Ca\n_chemical_formula_sum \"Sr18 Cd8 Bi18 Ca1\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n Ca Ca1 1.0 0.54599978528 0.24259639659999999 0.19405545699999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e561417b-41a2-4d8e-bba7-d1b0a4db7e22", "mp_id": "mp-9511", "action_prompt": "Insert a Kr atom in the line between atoms at indices 9 and 1, and the inserted atom must be 1.57 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4As2Au2S8\n_chemical_formula_sum \"K4 As2 Au2 S8\"\n_cell_length_a 6.93280871\n_cell_length_b 6.61767417\n_cell_length_c 9.58799398\n_cell_angle_alpha 87.05264167\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7996433399999998 0.53478438 1.0000\n K K2 1.0 0.75 0.52900715 0.83877135 1.0000\n K K3 1.0 0.75 0.20035666 0.46521562000000005 1.0000\n K K4 1.0 0.25 0.47099285 0.16122865 1.0000\n As As1 1.0 0.75 0.7263065399999997 0.28094415 1.0000\n As As2 1.0 0.25 0.27369346 0.71905585 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.25 0.30610650999999994 0.49601354000000003 1.0000\n S S2 1.0 0.75 0.6938934899999998 0.50398646 1.0000\n S S3 1.0 0.25 0.54806405 0.82720398 1.0000\n S S4 1.0 0.75 0.45193595 0.17279602 1.0000\n S S5 1.0 0.51209812 0.09274518000000001 0.76607926 1.0000\n S S6 1.0 0.9879018799999999 0.09274518000000001 0.76607926 1.0000\n S S7 1.0 0.48790188 0.9072548199999999 0.23392074 1.0000\n S S8 1.0 0.01209812 0.9072548199999999 0.23392074 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4As2Au2S8Kr\n_chemical_formula_sum \"K4 As2 Au2 S8 Kr1\"\n_cell_length_a 6.93280871\n_cell_length_b 6.61767417\n_cell_length_c 9.58799398\n_cell_angle_alpha 87.05264167\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7996433399999998 0.53478438 1.0000\n K K2 1.0 0.75 0.52900715 0.83877135 1.0000\n K K3 1.0 0.75 0.20035666 0.46521562000000005 1.0000\n K K4 1.0 0.25 0.47099285 0.16122865 1.0000\n As As1 1.0 0.75 0.7263065399999997 0.28094415 1.0000\n As As2 1.0 0.25 0.27369346 0.71905585 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.25 0.30610650999999994 0.49601354000000003 1.0000\n S S2 1.0 0.75 0.6938934899999998 0.50398646 1.0000\n S S3 1.0 0.25 0.54806405 0.82720398 1.0000\n S S4 1.0 0.75 0.45193595 0.17279602 1.0000\n S S5 1.0 0.51209812 0.09274518000000001 0.76607926 1.0000\n S S6 1.0 0.9879018799999999 0.09274518000000001 0.76607926 1.0000\n S S7 1.0 0.48790188 0.9072548199999999 0.23392074 1.0000\n S S8 1.0 0.01209812 0.9072548199999999 0.23392074 1.0000\n Kr Kr1 1.0 0.75 0.6163969101999998 0.6613353583 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "442525c0-61c2-48b3-8b95-e15ebcc15126", "mp_id": "mp-1048483", "action_prompt": "Insert a Co atom in the line between atoms at indices 8 and 0, and the inserted atom must be 4.37 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2AlNi3O7\n_chemical_formula_sum \"Ba2 Al1 Ni3 O7\"\n_cell_length_a 3.750112\n_cell_length_b 3.911509\n_cell_length_c 11.334825\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.5 0.3117849999999999 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.5 0.6882149999999999 1.0000\n Al Al1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.147123 1.0000\n Ni Ni2 1.0 0.0 0.0 0.852877 1.0000\n Ni Ni3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.0 0.5 0.49999999999999983 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.11023599999999999 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.8897639999999999 1.0000\n O O4 1.0 0.0 0.5 0.109659 1.0000\n O O5 1.0 0.0 0.5 0.890341 1.0000\n O O6 1.0 0.0 0.0 0.332962 1.0000\n O O7 1.0 0.0 0.0 0.667038 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2AlNi3O7Co\n_chemical_formula_sum \"Ba2 Al1 Ni3 O7 Co1\"\n_cell_length_a 3.750112\n_cell_length_b 3.911509\n_cell_length_c 11.334825\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.5 0.3117849999999999 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.5 0.6882149999999999 1.0000\n Al Al1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.147123 1.0000\n Ni Ni2 1.0 0.0 0.0 0.852877 1.0000\n Ni Ni3 1.0 0.0 0.0 0.49999999999999983 1.0000\n O O1 1.0 0.0 0.5 0.49999999999999983 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.11023599999999999 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.8897639999999999 1.0000\n O O4 1.0 0.0 0.5 0.109659 1.0000\n O O5 1.0 0.0 0.5 0.890341 1.0000\n O O6 1.0 0.0 0.0 0.332962 1.0000\n O O7 1.0 0.0 0.0 0.667038 1.0000\n Co Co1 1.0 0.4999999999999998 0.3195 0.5204354189999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2aa579b2-c442-46a7-b3a3-c4aad0e0b756", "mp_id": "mp-756803", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 3, and the inserted atom must be 3.05 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe4NiO8\n_chemical_formula_sum \"Li3 Fe4 Ni1 O8\"\n_cell_length_a 5.99879997\n_cell_length_b 5.99879997\n_cell_length_c 5.98749598\n_cell_angle_alpha 60.26840743\n_cell_angle_beta 60.26840743\n_cell_angle_gamma 59.43487156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li2 1.0 0.0 2.1493969568798022e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.49999999999999983 2.1493969568798022e-17 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.253677 0.253677 0.26563699999999996 1.0000\n O O2 1.0 0.2636009999999998 0.7507560000000002 0.737307 1.0000\n O O3 1.0 0.7507559999999998 0.26360100000000003 0.737307 1.0000\n O O4 1.0 0.742244 0.7422440000000001 0.26618 1.0000\n O O5 1.0 0.257756 0.25775600000000004 0.73382 1.0000\n O O6 1.0 0.24924400000000002 0.736399 0.262693 1.0000\n O O7 1.0 0.7363989999999999 0.24924400000000002 0.262693 1.0000\n O O8 1.0 0.7463229999999998 0.746323 0.7343629999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe4NiO8P\n_chemical_formula_sum \"Li3 Fe4 Ni1 O8 P1\"\n_cell_length_a 5.99879997\n_cell_length_b 5.99879997\n_cell_length_c 5.98749598\n_cell_angle_alpha 60.26840743\n_cell_angle_beta 60.26840743\n_cell_angle_gamma 59.43487156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li2 1.0 0.0 2.1493969568798022e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.49999999999999983 2.1493969568798022e-17 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.253677 0.253677 0.26563699999999996 1.0000\n O O2 1.0 0.2636009999999998 0.7507560000000002 0.737307 1.0000\n O O3 1.0 0.7507559999999998 0.26360100000000003 0.737307 1.0000\n O O4 1.0 0.742244 0.7422440000000001 0.26618 1.0000\n O O5 1.0 0.257756 0.25775600000000004 0.73382 1.0000\n O O6 1.0 0.24924400000000002 0.736399 0.262693 1.0000\n O O7 1.0 0.7363989999999999 0.24924400000000002 0.262693 1.0000\n O O8 1.0 0.7463229999999998 0.746323 0.7343629999999999 1.0000\n P P1 1.0 0.20799999999999996 0.208 0.20799999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe01ee39-d0cf-4fb4-8a79-729cbfe98d31", "mp_id": "mp-758878", "action_prompt": "Insert a Tm atom in the line between atoms at indices 1 and 10, and the inserted atom must be 0.96 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe8O3F13\n_chemical_formula_sum \"Li3 Fe8 O3 F13\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe8O3F13Tm\n_chemical_formula_sum \"Li3 Fe8 O3 F13 Tm1\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n Tm Tm1 1.0 0.20690340799999993 0.20690340800000007 0.5113721359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e500e795-a1f7-4c21-9daf-039c60824f9e", "mp_id": "mp-1028212", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 2, and the inserted atom must be 2.62 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaMg14Al\n_chemical_formula_sum \"La1 Mg14 Al1\"\n_cell_length_a 6.5266893\n_cell_length_b 6.52668874\n_cell_length_c 10.36455099\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000283999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16428044999999988 0.83213972 0.125 1.0000\n Mg Mg2 1.0 0.17702426 0.83851163 0.625 1.0000\n Mg Mg3 1.0 0.66786028 0.33571955 0.125 1.0000\n Mg Mg4 1.0 0.66148837 0.32297574 0.625 1.0000\n Mg Mg5 1.0 0.66786028 0.83213972 0.125 1.0000\n Mg Mg6 1.0 0.66148837 0.83851163 0.625 1.0000\n Mg Mg7 1.0 0.33429521 0.16570479 0.36593327 1.0000\n Mg Mg8 1.0 0.33429521 0.16570479 0.88406673 1.0000\n Mg Mg9 1.0 0.33429521 0.66859143 0.36593327 1.0000\n Mg Mg10 1.0 0.33429521 0.66859143 0.88406673 1.0000\n Mg Mg11 1.0 0.83140857 0.16570479 0.36593327 1.0000\n Mg Mg12 1.0 0.83140857 0.16570479 0.88406673 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38157847 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8684215300000001 1.0000\n Al Al1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaMg14AlAt\n_chemical_formula_sum \"La1 Mg14 Al1 At1\"\n_cell_length_a 6.5266893\n_cell_length_b 6.52668874\n_cell_length_c 10.36455099\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000283999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16428044999999988 0.83213972 0.125 1.0000\n Mg Mg2 1.0 0.17702426 0.83851163 0.625 1.0000\n Mg Mg3 1.0 0.66786028 0.33571955 0.125 1.0000\n Mg Mg4 1.0 0.66148837 0.32297574 0.625 1.0000\n Mg Mg5 1.0 0.66786028 0.83213972 0.125 1.0000\n Mg Mg6 1.0 0.66148837 0.83851163 0.625 1.0000\n Mg Mg7 1.0 0.33429521 0.16570479 0.36593327 1.0000\n Mg Mg8 1.0 0.33429521 0.16570479 0.88406673 1.0000\n Mg Mg9 1.0 0.33429521 0.66859143 0.36593327 1.0000\n Mg Mg10 1.0 0.33429521 0.66859143 0.88406673 1.0000\n Mg Mg11 1.0 0.83140857 0.16570479 0.36593327 1.0000\n Mg Mg12 1.0 0.83140857 0.16570479 0.88406673 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38157847 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8684215300000001 1.0000\n Al Al1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n At At1 1.0 0.61611613201 0.38705824035999997 0.4511662241699999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3eb2b04-4784-4ad5-8930-bc16d64f6ebb", "mp_id": "mp-1205225", "action_prompt": "Insert a Ni atom in the line between atoms at indices 56 and 58, and the inserted atom must be 3.65 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6P12O54\n_chemical_formula_sum \"Fe6 P12 O54\"\n_cell_length_a 9.26045587\n_cell_length_b 9.26045587\n_cell_length_c 17.125258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.4971670000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.9971669999999999 1.0000\n Fe Fe3 1.0 0.6666669999999999 0.3333329999999998 0.29405700000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.794057 1.0000\n Fe Fe5 1.0 0.6666669999999999 0.3333329999999998 0.575766 1.0000\n Fe Fe6 1.0 0.333333 0.666667 0.075766 1.0000\n P P1 1.0 0.8902130000000001 0.26844 0.438026 1.0000\n P P2 1.0 0.378227 0.10978699999999995 0.438026 1.0000\n P P3 1.0 0.7315599999999999 0.6217729999999997 0.438026 1.0000\n P P4 1.0 0.621773 0.73156 0.938026 1.0000\n P P5 1.0 0.2684399999999998 0.8902129999999997 0.938026 1.0000\n P P6 1.0 0.109787 0.378227 0.938026 1.0000\n P P7 1.0 0.562735 0.533243 0.163536 1.0000\n P P8 1.0 0.9705079999999999 0.437265 0.163536 1.0000\n P P9 1.0 0.46675699999999987 0.02949199999999999 0.163536 1.0000\n P P10 1.0 0.029492000000000053 0.466757 0.663536 1.0000\n P P11 1.0 0.533243 0.562735 0.663536 1.0000\n P P12 1.0 0.437265 0.970508 0.663536 1.0000\n O O1 1.0 0.785875 0.241858 0.511525 1.0000\n O O2 1.0 0.455983 0.214125 0.511525 1.0000\n O O3 1.0 0.758142 0.544017 0.511525 1.0000\n O O4 1.0 0.544017 0.758142 0.011525 1.0000\n O O5 1.0 0.241858 0.785875 0.011525 1.0000\n O O6 1.0 0.21412499999999995 0.45598299999999986 0.011525 1.0000\n O O7 1.0 0.9517460000000001 0.141103 0.431745 1.0000\n O O8 1.0 0.189357 0.048254 0.431745 1.0000\n O O9 1.0 0.858897 0.810643 0.431745 1.0000\n O O10 1.0 0.8106429999999998 0.8588969999999997 0.9317450000000002 1.0000\n O O11 1.0 0.14110299999999987 0.9517459999999996 0.9317450000000002 1.0000\n O O12 1.0 0.04825399999999996 0.18935699999999991 0.9317450000000002 1.0000\n O O13 1.0 0.04008199999999994 0.449828 0.437194 1.0000\n O O14 1.0 0.4097460000000001 0.959918 0.437194 1.0000\n O O15 1.0 0.550172 0.590254 0.437194 1.0000\n O O16 1.0 0.590254 0.550172 0.937194 1.0000\n O O17 1.0 0.449828 0.040082 0.937194 1.0000\n O O18 1.0 0.959918 0.409746 0.937194 1.0000\n O O19 1.0 0.797557 0.260034 0.362172 1.0000\n O O20 1.0 0.462477 0.202443 0.362172 1.0000\n O O21 1.0 0.7399659999999998 0.5375229999999996 0.362172 1.0000\n O O22 1.0 0.537523 0.739966 0.862172 1.0000\n O O23 1.0 0.260034 0.797557 0.862172 1.0000\n O O24 1.0 0.20244299999999987 0.46247699999999986 0.862172 1.0000\n O O25 1.0 0.539165 0.409456 0.228343 1.0000\n O O26 1.0 0.8702919999999998 0.46083499999999983 0.228343 1.0000\n O O27 1.0 0.590544 0.129708 0.228343 1.0000\n O O28 1.0 0.1297079999999998 0.5905439999999996 0.728343 1.0000\n O O29 1.0 0.4094559999999998 0.5391649999999997 0.728343 1.0000\n O O30 1.0 0.46083500000000005 0.870292 0.728343 1.0000\n O O31 1.0 0.706508 0.711652 0.183829 1.0000\n O O32 1.0 0.005143999999999998 0.293492 0.183829 1.0000\n O O33 1.0 0.2883479999999999 0.9948559999999999 0.183829 1.0000\n O O34 1.0 0.994856 0.288348 0.683829 1.0000\n O O35 1.0 0.711652 0.706508 0.683829 1.0000\n O O36 1.0 0.293492 0.005144 0.683829 1.0000\n O O37 1.0 0.4017759999999998 0.5364969999999997 0.148592 1.0000\n O O38 1.0 0.13472099999999992 0.598224 0.148592 1.0000\n O O39 1.0 0.463503 0.865279 0.148592 1.0000\n O O40 1.0 0.865279 0.46350299999999983 0.648592 1.0000\n O O41 1.0 0.536497 0.401776 0.648592 1.0000\n O O42 1.0 0.598224 0.134721 0.648592 1.0000\n O O43 1.0 0.633319 0.4991129999999999 0.088029 1.0000\n O O44 1.0 0.865794 0.366681 0.088029 1.0000\n O O45 1.0 0.500887 0.134206 0.088029 1.0000\n O O46 1.0 0.1342059999999998 0.5008869999999996 0.588029 1.0000\n O O47 1.0 0.4991129999999999 0.633319 0.588029 1.0000\n O O48 1.0 0.36668100000000015 0.865794 0.588029 1.0000\n O O49 1.0 0.119249 0.148681 0.5686280000000001 1.0000\n O O50 1.0 0.02943199999999978 0.8807509999999996 0.5686280000000001 1.0000\n O O51 1.0 0.8513189999999998 0.9705679999999997 0.5686280000000001 1.0000\n O O52 1.0 0.9705679999999999 0.8513189999999997 0.068628 1.0000\n O O53 1.0 0.148681 0.119249 0.068628 1.0000\n O O54 1.0 0.880751 0.029432 0.068628 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6P12O54Ni\n_chemical_formula_sum \"Fe6 P12 O54 Ni1\"\n_cell_length_a 9.26045587\n_cell_length_b 9.26045587\n_cell_length_c 17.125258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.0 0.4971670000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.9971669999999999 1.0000\n Fe Fe3 1.0 0.6666669999999999 0.3333329999999998 0.29405700000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.794057 1.0000\n Fe Fe5 1.0 0.6666669999999999 0.3333329999999998 0.575766 1.0000\n Fe Fe6 1.0 0.333333 0.666667 0.075766 1.0000\n P P1 1.0 0.8902130000000001 0.26844 0.438026 1.0000\n P P2 1.0 0.378227 0.10978699999999995 0.438026 1.0000\n P P3 1.0 0.7315599999999999 0.6217729999999997 0.438026 1.0000\n P P4 1.0 0.621773 0.73156 0.938026 1.0000\n P P5 1.0 0.2684399999999998 0.8902129999999997 0.938026 1.0000\n P P6 1.0 0.109787 0.378227 0.938026 1.0000\n P P7 1.0 0.562735 0.533243 0.163536 1.0000\n P P8 1.0 0.9705079999999999 0.437265 0.163536 1.0000\n P P9 1.0 0.46675699999999987 0.02949199999999999 0.163536 1.0000\n P P10 1.0 0.029492000000000053 0.466757 0.663536 1.0000\n P P11 1.0 0.533243 0.562735 0.663536 1.0000\n P P12 1.0 0.437265 0.970508 0.663536 1.0000\n O O1 1.0 0.785875 0.241858 0.511525 1.0000\n O O2 1.0 0.455983 0.214125 0.511525 1.0000\n O O3 1.0 0.758142 0.544017 0.511525 1.0000\n O O4 1.0 0.544017 0.758142 0.011525 1.0000\n O O5 1.0 0.241858 0.785875 0.011525 1.0000\n O O6 1.0 0.21412499999999995 0.45598299999999986 0.011525 1.0000\n O O7 1.0 0.9517460000000001 0.141103 0.431745 1.0000\n O O8 1.0 0.189357 0.048254 0.431745 1.0000\n O O9 1.0 0.858897 0.810643 0.431745 1.0000\n O O10 1.0 0.8106429999999998 0.8588969999999997 0.9317450000000002 1.0000\n O O11 1.0 0.14110299999999987 0.9517459999999996 0.9317450000000002 1.0000\n O O12 1.0 0.04825399999999996 0.18935699999999991 0.9317450000000002 1.0000\n O O13 1.0 0.04008199999999994 0.449828 0.437194 1.0000\n O O14 1.0 0.4097460000000001 0.959918 0.437194 1.0000\n O O15 1.0 0.550172 0.590254 0.437194 1.0000\n O O16 1.0 0.590254 0.550172 0.937194 1.0000\n O O17 1.0 0.449828 0.040082 0.937194 1.0000\n O O18 1.0 0.959918 0.409746 0.937194 1.0000\n O O19 1.0 0.797557 0.260034 0.362172 1.0000\n O O20 1.0 0.462477 0.202443 0.362172 1.0000\n O O21 1.0 0.7399659999999998 0.5375229999999996 0.362172 1.0000\n O O22 1.0 0.537523 0.739966 0.862172 1.0000\n O O23 1.0 0.260034 0.797557 0.862172 1.0000\n O O24 1.0 0.20244299999999987 0.46247699999999986 0.862172 1.0000\n O O25 1.0 0.539165 0.409456 0.228343 1.0000\n O O26 1.0 0.8702919999999998 0.46083499999999983 0.228343 1.0000\n O O27 1.0 0.590544 0.129708 0.228343 1.0000\n O O28 1.0 0.1297079999999998 0.5905439999999996 0.728343 1.0000\n O O29 1.0 0.4094559999999998 0.5391649999999997 0.728343 1.0000\n O O30 1.0 0.46083500000000005 0.870292 0.728343 1.0000\n O O31 1.0 0.706508 0.711652 0.183829 1.0000\n O O32 1.0 0.005143999999999998 0.293492 0.183829 1.0000\n O O33 1.0 0.2883479999999999 0.9948559999999999 0.183829 1.0000\n O O34 1.0 0.994856 0.288348 0.683829 1.0000\n O O35 1.0 0.711652 0.706508 0.683829 1.0000\n O O36 1.0 0.293492 0.005144 0.683829 1.0000\n O O37 1.0 0.4017759999999998 0.5364969999999997 0.148592 1.0000\n O O38 1.0 0.13472099999999992 0.598224 0.148592 1.0000\n O O39 1.0 0.463503 0.865279 0.148592 1.0000\n O O40 1.0 0.865279 0.46350299999999983 0.648592 1.0000\n O O41 1.0 0.536497 0.401776 0.648592 1.0000\n O O42 1.0 0.598224 0.134721 0.648592 1.0000\n O O43 1.0 0.633319 0.4991129999999999 0.088029 1.0000\n O O44 1.0 0.865794 0.366681 0.088029 1.0000\n O O45 1.0 0.500887 0.134206 0.088029 1.0000\n O O46 1.0 0.1342059999999998 0.5008869999999996 0.588029 1.0000\n O O47 1.0 0.4991129999999999 0.633319 0.588029 1.0000\n O O48 1.0 0.36668100000000015 0.865794 0.588029 1.0000\n O O49 1.0 0.119249 0.148681 0.5686280000000001 1.0000\n O O50 1.0 0.02943199999999978 0.8807509999999996 0.5686280000000001 1.0000\n O O51 1.0 0.8513189999999998 0.9705679999999997 0.5686280000000001 1.0000\n O O52 1.0 0.9705679999999999 0.8513189999999997 0.068628 1.0000\n O O53 1.0 0.148681 0.119249 0.068628 1.0000\n O O54 1.0 0.880751 0.029432 0.068628 1.0000\n Ni Ni1 1.0 0.49080275599999995 0.691928878 0.33559199999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6d35b20-a040-464b-aeb9-b7ab4709ca19", "mp_id": "mp-1214002", "action_prompt": "Insert a Cn atom in the line between atoms at indices 5 and 9, and the inserted atom must be 2.15 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce3P6Pd20\n_chemical_formula_sum \"Ce3 P6 Pd20\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce3P6Pd20Cn\n_chemical_formula_sum \"Ce3 P6 Pd20 Cn1\"\n_cell_length_a 8.69849863\n_cell_length_b 8.69862915\n_cell_length_c 8.69743528\n_cell_angle_alpha 60.03301289000001\n_cell_angle_beta 60.03334011999999\n_cell_angle_gamma 60.03013740000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25005171000000015 0.2500539299999998 0.25007357 1.0000\n Ce Ce2 1.0 0.7499437300000001 0.7499458499999999 0.74992581 1.0000\n Ce Ce3 1.0 9e-07 1.0000000000000007e-08 1.37e-06 1.0000\n P P1 1.0 0.73641776 0.26340287999999984 0.26340985 1.0000\n P P2 1.0 0.26358664000000015 0.7365974399999998 0.7365901700000002 1.0000\n P P3 1.0 0.26339708 0.73642381 0.26340911 1.0000\n P P4 1.0 0.73660595 0.26358330999999985 0.7365887600000002 1.0000\n P P5 1.0 0.26347626999999996 0.26347474 0.73634183 1.0000\n P P6 1.0 0.7365256000000003 0.7365265399999996 0.26365871 1.0000\n Pd Pd1 1.0 0.3859169 0.38592009999999993 0.38591866 1.0000\n Pd Pd2 1.0 0.6140896300000003 0.6140846899999997 0.614091 1.0000\n Pd Pd3 1.0 0.38541588000000016 0.38540672999999964 0.8433601 1.0000\n Pd Pd4 1.0 0.38539202 0.8433636099999998 0.38542401 1.0000\n Pd Pd5 1.0 0.6145867400000001 0.6145921399999998 0.15663753 1.0000\n Pd Pd6 1.0 0.6146093400000001 0.15662785 0.61458203 1.0000\n Pd Pd7 1.0 0.8433656000000003 0.38538795000000003 0.38542296 1.0000\n Pd Pd8 1.0 0.1566252100000001 0.61461341 0.61457635 1.0000\n Pd Pd9 1.0 0.3462973499999998 0.9999271399999997 0.9998652000000003 1.0000\n Pd Pd10 1.0 0.65375264 3.279999999999999e-05 8.401000000000003e-05 1.0000\n Pd Pd11 1.0 0.9999994400000001 0.34670865 0.65337108 1.0000\n Pd Pd12 1.0 0.9999602900000001 0.65332729 0.34667272 1.0000\n Pd Pd13 1.0 0.9999271099999997 0.3463051 0.9998539200000002 1.0000\n Pd Pd14 1.0 0.6533374300000001 0.9999602699999999 0.34667005 1.0000\n Pd Pd15 1.0 2.566000000001673e-05 0.65375168 8.183e-05 1.0000\n Pd Pd16 1.0 0.34670509 9.899999999840405e-07 0.65336409 1.0000\n Pd Pd17 1.0 0.9999074699999992 0.99990588 0.34626439 1.0000\n Pd Pd18 1.0 4.280999999990482e-05 3.550999999993592e-05 0.6537981500000002 1.0000\n Pd Pd19 1.0 0.65333295 0.34671845999999995 0.99997376 1.0000\n Pd Pd20 1.0 0.34670478999999993 0.65332124 0.99998996 1.0000\n Cn Cn1 1.0 0.36925420448000007 0.4335886045599999 0.3692573612 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5562d15e-d45b-40f4-af37-4ca270e2d92b", "mp_id": "mp-1080028", "action_prompt": "Insert a As atom in the line between atoms at indices 8 and 0, and the inserted atom must be 1.11 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2ZrTiO6\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2ZrTiO6As\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6 As1\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n As As1 1.0 0.5986035200000001 0.7319884799999999 0.5105919999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f15781cb-6c14-4e6d-8d53-8c9bcbd4eb36", "mp_id": "mp-758001", "action_prompt": "Insert a Ne atom in the line between atoms at indices 15 and 18, and the inserted atom must be 1.07 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4C4O20\n_chemical_formula_sum \"Li8 V4 C4 O20\"\n_cell_length_a 2.939704\n_cell_length_b 9.426139\n_cell_length_c 12.017675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.004831 0.281794 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999983 1.0000\n Li Li4 1.0 0.4999999999999999 0.9951690000000001 0.7182059999999998 1.0000\n Li Li5 1.0 0.4999999999999999 0.504831 0.21820599999999996 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999983 1.0000\n Li Li7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.4999999999999999 0.495169 0.781794 1.0000\n V V1 1.0 0.0 0.24319000000000002 0.11278799999999996 1.0000\n V V2 1.0 0.0 0.25681 0.612788 1.0000\n V V3 1.0 0.0 0.74319 0.38721199999999995 1.0000\n V V4 1.0 0.0 0.75681 0.887212 1.0000\n C C1 1.0 0.0 0.232818 0.861114 1.0000\n C C2 1.0 0.0 0.267182 0.36111399999999994 1.0000\n C C3 1.0 0.0 0.732818 0.638886 1.0000\n C C4 1.0 0.0 0.767182 0.138886 1.0000\n O O1 1.0 0.4999999999999999 0.1178 0.14282199999999998 1.0000\n O O2 1.0 0.4999999999999999 0.127748 0.57906 1.0000\n O O3 1.0 0.0 0.132658 0.361962 1.0000\n O O4 1.0 0.0 0.1607 0.7675079999999999 1.0000\n O O5 1.0 0.0 0.156999 0.953298 1.0000\n O O6 1.0 0.0 0.343001 0.4532979999999999 1.0000\n O O7 1.0 0.0 0.3393 0.267508 1.0000\n O O8 1.0 0.0 0.367342 0.8619619999999999 1.0000\n O O9 1.0 0.4999999999999999 0.372252 0.07906 1.0000\n O O10 1.0 0.4999999999999999 0.3822 0.642822 1.0000\n O O11 1.0 0.4999999999999999 0.6178 0.35717799999999994 1.0000\n O O12 1.0 0.4999999999999999 0.627748 0.9209399999999998 1.0000\n O O13 1.0 0.0 0.632658 0.138038 1.0000\n O O14 1.0 0.0 0.6607 0.732492 1.0000\n O O15 1.0 0.0 0.656999 0.546702 1.0000\n O O16 1.0 0.0 0.843001 0.04670199999999999 1.0000\n O O17 1.0 0.0 0.8393 0.23249199999999995 1.0000\n O O18 1.0 0.0 0.867342 0.6380379999999999 1.0000\n O O19 1.0 0.4999999999999999 0.8722519999999999 0.42093999999999987 1.0000\n O O20 1.0 0.4999999999999999 0.8822000000000001 0.8571779999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4C4O20Ne\n_chemical_formula_sum \"Li8 V4 C4 O20 Ne1\"\n_cell_length_a 2.939704\n_cell_length_b 9.426139\n_cell_length_c 12.017675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.004831 0.281794 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999983 1.0000\n Li Li4 1.0 0.4999999999999999 0.9951690000000001 0.7182059999999998 1.0000\n Li Li5 1.0 0.4999999999999999 0.504831 0.21820599999999996 1.0000\n Li Li6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999983 1.0000\n Li Li7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.4999999999999999 0.495169 0.781794 1.0000\n V V1 1.0 0.0 0.24319000000000002 0.11278799999999996 1.0000\n V V2 1.0 0.0 0.25681 0.612788 1.0000\n V V3 1.0 0.0 0.74319 0.38721199999999995 1.0000\n V V4 1.0 0.0 0.75681 0.887212 1.0000\n C C1 1.0 0.0 0.232818 0.861114 1.0000\n C C2 1.0 0.0 0.267182 0.36111399999999994 1.0000\n C C3 1.0 0.0 0.732818 0.638886 1.0000\n C C4 1.0 0.0 0.767182 0.138886 1.0000\n O O1 1.0 0.4999999999999999 0.1178 0.14282199999999998 1.0000\n O O2 1.0 0.4999999999999999 0.127748 0.57906 1.0000\n O O3 1.0 0.0 0.132658 0.361962 1.0000\n O O4 1.0 0.0 0.1607 0.7675079999999999 1.0000\n O O5 1.0 0.0 0.156999 0.953298 1.0000\n O O6 1.0 0.0 0.343001 0.4532979999999999 1.0000\n O O7 1.0 0.0 0.3393 0.267508 1.0000\n O O8 1.0 0.0 0.367342 0.8619619999999999 1.0000\n O O9 1.0 0.4999999999999999 0.372252 0.07906 1.0000\n O O10 1.0 0.4999999999999999 0.3822 0.642822 1.0000\n O O11 1.0 0.4999999999999999 0.6178 0.35717799999999994 1.0000\n O O12 1.0 0.4999999999999999 0.627748 0.9209399999999998 1.0000\n O O13 1.0 0.0 0.632658 0.138038 1.0000\n O O14 1.0 0.0 0.6607 0.732492 1.0000\n O O15 1.0 0.0 0.656999 0.546702 1.0000\n O O16 1.0 0.0 0.843001 0.04670199999999999 1.0000\n O O17 1.0 0.0 0.8393 0.23249199999999995 1.0000\n O O18 1.0 0.0 0.867342 0.6380379999999999 1.0000\n O O19 1.0 0.4999999999999999 0.8722519999999999 0.42093999999999987 1.0000\n O O20 1.0 0.4999999999999999 0.8822000000000001 0.8571779999999998 1.0000\n Ne Ne1 1.0 0.0 0.663120064 0.17547046400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b68a964a-ccc5-426c-aad9-4468d16a4efb", "mp_id": "mp-1225690", "action_prompt": "Insert a Fe atom in the line between atoms at indices 6 and 5, and the inserted atom must be 0.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Fe6Co6P7\n_chemical_formula_sum \"Er2 Fe6 Co6 P7\"\n_cell_length_a 3.607307\n_cell_length_b 8.982424\n_cell_length_c 8.98247072\n_cell_angle_alpha 59.99830538\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.33341799999999994 0.333309 1.0000\n Er Er2 1.0 0.0 0.6666540000000001 0.666641 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.12318200000000003 0.780097 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.096696 0.12305 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.780184 0.096683 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.9498829999999997 0.616417 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.4336049999999999 0.949974 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.616361 0.433687 1.0000\n Co Co1 1.0 0.0 0.369688 0.568064 1.0000\n Co Co2 1.0 0.0 0.06220300000000002 0.369746 1.0000\n Co Co3 1.0 0.0 0.568157 0.06216 1.0000\n Co Co4 1.0 0.0 0.88071 0.845517 1.0000\n Co Co5 1.0 0.0 0.27379899999999996 0.880779 1.0000\n Co Co6 1.0 0.0 0.845434 0.273848 1.0000\n P P1 1.0 0.0 0.9999979999999999 0.999983 1.0000\n P P2 1.0 0.49999999999999994 0.7093090000000001 0.887218 1.0000\n P P3 1.0 0.49999999999999994 0.40350600000000003 0.709322 1.0000\n P P4 1.0 0.49999999999999994 0.887192 0.403498 1.0000\n P P5 1.0 0.0 0.11065600000000005 0.59144 1.0000\n P P6 1.0 0.0 0.297945 0.11068 1.0000\n P P7 1.0 0.0 0.591421 0.297888 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Fe6Co6P7Fe\n_chemical_formula_sum \"Er2 Fe7 Co6 P7\"\n_cell_length_a 3.607307\n_cell_length_b 8.982424\n_cell_length_c 8.98247072\n_cell_angle_alpha 59.99830538\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.33341799999999994 0.333309 1.0000\n Er Er2 1.0 0.0 0.6666540000000001 0.666641 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.12318200000000003 0.780097 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.096696 0.12305 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.780184 0.096683 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.9498829999999997 0.616417 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.4336049999999999 0.949974 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.616361 0.433687 1.0000\n Co Co1 1.0 0.0 0.369688 0.568064 1.0000\n Co Co2 1.0 0.0 0.06220300000000002 0.369746 1.0000\n Co Co3 1.0 0.0 0.568157 0.06216 1.0000\n Co Co4 1.0 0.0 0.88071 0.845517 1.0000\n Co Co5 1.0 0.0 0.27379899999999996 0.880779 1.0000\n Co Co6 1.0 0.0 0.845434 0.273848 1.0000\n P P1 1.0 0.0 0.9999979999999999 0.999983 1.0000\n P P2 1.0 0.49999999999999994 0.7093090000000001 0.887218 1.0000\n P P3 1.0 0.49999999999999994 0.40350600000000003 0.709322 1.0000\n P P4 1.0 0.49999999999999994 0.887192 0.403498 1.0000\n P P5 1.0 0.0 0.11065600000000005 0.59144 1.0000\n P P6 1.0 0.0 0.297945 0.11068 1.0000\n P P7 1.0 0.0 0.591421 0.297888 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.514660646 0.897605551 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5093541b-e140-47f1-87e9-dc6230e988c6", "mp_id": "mp-978989", "action_prompt": "Insert a Es atom in the line between atoms at indices 13 and 18, and the inserted atom must be 2.72 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tc14B6\n_chemical_formula_sum \"Tc14 B6\"\n_cell_length_a 7.46654839\n_cell_length_b 7.4665463800000005\n_cell_length_c 4.82992795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99981629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.5456270300000003 0.45437297 0.04837779 1.0000\n Tc Tc2 1.0 0.45437297 0.54562703 0.54837779 1.0000\n Tc Tc3 1.0 0.5456270300000003 0.09125506 0.04837579 1.0000\n Tc Tc4 1.0 0.9087449400000001 0.45437297 0.04837579 1.0000\n Tc Tc5 1.0 0.0912550600000001 0.54562703 0.54837579 1.0000\n Tc Tc6 1.0 0.45437297 0.90874494 0.54837579 1.0000\n Tc Tc7 1.0 0.12368069 0.87632031 0.25487013 1.0000\n Tc Tc8 1.0 0.87632031 0.12367969000000001 0.75487113 1.0000\n Tc Tc9 1.0 0.12368069 0.24736037 0.25486913 1.0000\n Tc Tc10 1.0 0.7526396300000003 0.87631931 0.25486913 1.0000\n Tc Tc11 1.0 0.24736137000000008 0.12368069 0.7548691299999999 1.0000\n Tc Tc12 1.0 0.87631931 0.75263963 0.7548691299999999 1.0000\n Tc Tc13 1.0 0.333333 0.666667 0.08192285 1.0000\n Tc Tc14 1.0 0.666667 0.333333 0.58192285 1.0000\n B B1 1.0 0.8107285900000003 0.6214591700000002 0.3401128 1.0000\n B B2 1.0 0.18927041000000022 0.8107295900000003 0.8401137999999999 1.0000\n B B3 1.0 0.8107305900000001 0.18926941 0.3401148 1.0000\n B B4 1.0 0.3785418300000001 0.18927241000000006 0.3401128 1.0000\n B B5 1.0 0.6214591700000001 0.8107285900000003 0.8401128 1.0000\n B B6 1.0 0.1892714100000001 0.37854083000000005 0.8401128 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tc14B6Es\n_chemical_formula_sum \"Tc14 B6 Es1\"\n_cell_length_a 7.46654839\n_cell_length_b 7.4665463800000005\n_cell_length_c 4.82992795\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99981629\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0 0.5456270300000003 0.45437297 0.04837779 1.0000\n Tc Tc2 1.0 0.45437297 0.54562703 0.54837779 1.0000\n Tc Tc3 1.0 0.5456270300000003 0.09125506 0.04837579 1.0000\n Tc Tc4 1.0 0.9087449400000001 0.45437297 0.04837579 1.0000\n Tc Tc5 1.0 0.0912550600000001 0.54562703 0.54837579 1.0000\n Tc Tc6 1.0 0.45437297 0.90874494 0.54837579 1.0000\n Tc Tc7 1.0 0.12368069 0.87632031 0.25487013 1.0000\n Tc Tc8 1.0 0.87632031 0.12367969000000001 0.75487113 1.0000\n Tc Tc9 1.0 0.12368069 0.24736037 0.25486913 1.0000\n Tc Tc10 1.0 0.7526396300000003 0.87631931 0.25486913 1.0000\n Tc Tc11 1.0 0.24736137000000008 0.12368069 0.7548691299999999 1.0000\n Tc Tc12 1.0 0.87631931 0.75263963 0.7548691299999999 1.0000\n Tc Tc13 1.0 0.333333 0.666667 0.08192285 1.0000\n Tc Tc14 1.0 0.666667 0.333333 0.58192285 1.0000\n B B1 1.0 0.8107285900000003 0.6214591700000002 0.3401128 1.0000\n B B2 1.0 0.18927041000000022 0.8107295900000003 0.8401137999999999 1.0000\n B B3 1.0 0.8107305900000001 0.18926941 0.3401148 1.0000\n B B4 1.0 0.3785418300000001 0.18927241000000006 0.3401128 1.0000\n B B5 1.0 0.6214591700000001 0.8107285900000003 0.8401128 1.0000\n B B6 1.0 0.1892714100000001 0.37854083000000005 0.8401128 1.0000\n Es Es1 1.0 0.6355188051300001 0.6622585615100002 0.75981572555 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c58ef79-27fb-469f-ab30-72e60ee3a71a", "mp_id": "mp-568761", "action_prompt": "Insert a F atom in the line between atoms at indices 8 and 26, and the inserted atom must be 2.80 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag16Te16\n_chemical_formula_sum \"Ag16 Te16\"\n_cell_length_a 4.78356307\n_cell_length_b 8.96352613\n_cell_length_c 20.0509739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.4203290299999999 0.9947366 0.07149005 1.0000\n Ag Ag2 1.0 0.69664477 0.25 0.8403085899999999 1.0000\n Ag Ag3 1.0 0.57967097 0.4947366 0.92850995 1.0000\n Ag Ag4 1.0 0.19664476999999997 0.7500000000000003 0.65969141 1.0000\n Ag Ag5 1.0 0.28418493 0.7500000000000003 0.43999208 1.0000\n Ag Ag6 1.0 0.07967097 0.9947366 0.57149005 1.0000\n Ag Ag7 1.0 0.7841849299999999 0.25 0.06000792 1.0000\n Ag Ag8 1.0 0.4203290299999999 0.5052634 0.07149005 1.0000\n Ag Ag9 1.0 0.92032903 0.4947366 0.42850995 1.0000\n Ag Ag10 1.0 0.21581506999999997 0.7500000000000003 0.9399920799999999 1.0000\n Ag Ag11 1.0 0.57967097 0.0052634 0.92850995 1.0000\n Ag Ag12 1.0 0.07967097 0.5052634 0.57149005 1.0000\n Ag Ag13 1.0 0.3033552299999999 0.7500000000000003 0.15969141 1.0000\n Ag Ag14 1.0 0.71581507 0.25 0.56000792 1.0000\n Ag Ag15 1.0 0.80335523 0.25 0.34030859 1.0000\n Ag Ag16 1.0 0.92032903 0.0052634 0.42850995 1.0000\n Te Te1 1.0 0.54114595 0.01914898 0.65705226 1.0000\n Te Te2 1.0 0.041145949999999994 0.9808510200000001 0.8429477399999998 1.0000\n Te Te3 1.0 0.7038035199999999 0.7500000000000003 0.2615402 1.0000\n Te Te4 1.0 0.79619648 0.7500000000000003 0.7615402 1.0000\n Te Te5 1.0 0.041145949999999994 0.51914898 0.8429477399999998 1.0000\n Te Te6 1.0 0.79453871 0.7500000000000003 0.5179487 1.0000\n Te Te7 1.0 0.20380351999999993 0.25 0.23845980000000003 1.0000\n Te Te8 1.0 0.54114595 0.48085102 0.65705226 1.0000\n Te Te9 1.0 0.45885404999999996 0.51914898 0.34294774 1.0000\n Te Te10 1.0 0.20546128999999996 0.25 0.4820513 1.0000\n Te Te11 1.0 0.45885404999999996 0.9808510200000001 0.34294774 1.0000\n Te Te12 1.0 0.70546129 0.7500000000000003 0.0179487 1.0000\n Te Te13 1.0 0.95885405 0.01914898 0.15705226 1.0000\n Te Te14 1.0 0.29619648 0.25 0.7384598 1.0000\n Te Te15 1.0 0.29453871 0.25 0.9820513 1.0000\n Te Te16 1.0 0.95885405 0.48085102 0.15705226 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag16Te16F\n_chemical_formula_sum \"Ag16 Te16 F1\"\n_cell_length_a 4.78356307\n_cell_length_b 8.96352613\n_cell_length_c 20.0509739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.4203290299999999 0.9947366 0.07149005 1.0000\n Ag Ag2 1.0 0.69664477 0.25 0.8403085899999999 1.0000\n Ag Ag3 1.0 0.57967097 0.4947366 0.92850995 1.0000\n Ag Ag4 1.0 0.19664476999999997 0.7500000000000003 0.65969141 1.0000\n Ag Ag5 1.0 0.28418493 0.7500000000000003 0.43999208 1.0000\n Ag Ag6 1.0 0.07967097 0.9947366 0.57149005 1.0000\n Ag Ag7 1.0 0.7841849299999999 0.25 0.06000792 1.0000\n Ag Ag8 1.0 0.4203290299999999 0.5052634 0.07149005 1.0000\n Ag Ag9 1.0 0.92032903 0.4947366 0.42850995 1.0000\n Ag Ag10 1.0 0.21581506999999997 0.7500000000000003 0.9399920799999999 1.0000\n Ag Ag11 1.0 0.57967097 0.0052634 0.92850995 1.0000\n Ag Ag12 1.0 0.07967097 0.5052634 0.57149005 1.0000\n Ag Ag13 1.0 0.3033552299999999 0.7500000000000003 0.15969141 1.0000\n Ag Ag14 1.0 0.71581507 0.25 0.56000792 1.0000\n Ag Ag15 1.0 0.80335523 0.25 0.34030859 1.0000\n Ag Ag16 1.0 0.92032903 0.0052634 0.42850995 1.0000\n Te Te1 1.0 0.54114595 0.01914898 0.65705226 1.0000\n Te Te2 1.0 0.041145949999999994 0.9808510200000001 0.8429477399999998 1.0000\n Te Te3 1.0 0.7038035199999999 0.7500000000000003 0.2615402 1.0000\n Te Te4 1.0 0.79619648 0.7500000000000003 0.7615402 1.0000\n Te Te5 1.0 0.041145949999999994 0.51914898 0.8429477399999998 1.0000\n Te Te6 1.0 0.79453871 0.7500000000000003 0.5179487 1.0000\n Te Te7 1.0 0.20380351999999993 0.25 0.23845980000000003 1.0000\n Te Te8 1.0 0.54114595 0.48085102 0.65705226 1.0000\n Te Te9 1.0 0.45885404999999996 0.51914898 0.34294774 1.0000\n Te Te10 1.0 0.20546128999999996 0.25 0.4820513 1.0000\n Te Te11 1.0 0.45885404999999996 0.9808510200000001 0.34294774 1.0000\n Te Te12 1.0 0.70546129 0.7500000000000003 0.0179487 1.0000\n Te Te13 1.0 0.95885405 0.01914898 0.15705226 1.0000\n Te Te14 1.0 0.29619648 0.25 0.7384598 1.0000\n Te Te15 1.0 0.29453871 0.25 0.9820513 1.0000\n Te Te16 1.0 0.95885405 0.48085102 0.15705226 1.0000\n F F1 1.0 0.6711325408 0.7572383868000001 0.38230635659999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a02a6c5f-a03b-49ec-b28f-8b834eea26b2", "mp_id": "mp-17383", "action_prompt": "Insert a Fe atom in the line between atoms at indices 1 and 4, and the inserted atom must be 0.55 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni8Ge4\n_chemical_formula_sum \"Ni8 Ge4\"\n_cell_length_a 3.78795382\n_cell_length_b 5.09612578\n_cell_length_c 7.17851986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.75 0.67095228 0.9404532999999997 1.0000\n Ni Ni2 1.0 0.25 0.32904772 0.0595467 1.0000\n Ni Ni3 1.0 0.75 0.17095228 0.5595467 1.0000\n Ni Ni4 1.0 0.25 0.8290477199999999 0.4404532999999999 1.0000\n Ni Ni5 1.0 0.75 0.044515 0.20656486999999998 1.0000\n Ni Ni6 1.0 0.25 0.9554850000000001 0.7934351299999997 1.0000\n Ni Ni7 1.0 0.75 0.544515 0.29343513 1.0000\n Ni Ni8 1.0 0.25 0.45548500000000003 0.7065648699999997 1.0000\n Ge Ge1 1.0 0.75 0.712596 0.61400951 1.0000\n Ge Ge2 1.0 0.25 0.287404 0.38599048999999985 1.0000\n Ge Ge3 1.0 0.75 0.21259600000000003 0.8859904899999996 1.0000\n Ge Ge4 1.0 0.25 0.787404 0.11400950999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni8Ge4Fe\n_chemical_formula_sum \"Ni8 Ge4 Fe1\"\n_cell_length_a 3.78795382\n_cell_length_b 5.09612578\n_cell_length_c 7.17851986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.75 0.67095228 0.9404532999999997 1.0000\n Ni Ni2 1.0 0.25 0.32904772 0.0595467 1.0000\n Ni Ni3 1.0 0.75 0.17095228 0.5595467 1.0000\n Ni Ni4 1.0 0.25 0.8290477199999999 0.4404532999999999 1.0000\n Ni Ni5 1.0 0.75 0.044515 0.20656486999999998 1.0000\n Ni Ni6 1.0 0.25 0.9554850000000001 0.7934351299999997 1.0000\n Ni Ni7 1.0 0.75 0.544515 0.29343513 1.0000\n Ni Ni8 1.0 0.25 0.45548500000000003 0.7065648699999997 1.0000\n Ge Ge1 1.0 0.75 0.712596 0.61400951 1.0000\n Ge Ge2 1.0 0.25 0.287404 0.38599048999999985 1.0000\n Ge Ge3 1.0 0.75 0.21259600000000003 0.8859904899999996 1.0000\n Ge Ge4 1.0 0.25 0.787404 0.11400950999999995 1.0000\n Fe Fe1 1.0 0.35450000000000004 0.26958038151999997 0.09027349753000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d35897ba-2442-43d8-bc45-9e7ffa3be781", "mp_id": "mp-1199395", "action_prompt": "Insert a Rb atom in the line between atoms at indices 17 and 26, and the inserted atom must be 3.00 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4O12F20\n_chemical_formula_sum \"Zr4 O12 F20\"\n_cell_length_a 16.97047429\n_cell_length_b 16.53675226\n_cell_length_c 6.08330734\n_cell_angle_alpha 83.58662603000002\n_cell_angle_beta 75.54508631\n_cell_angle_gamma 20.868287659999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.813494 0.18363500000000002 0.81572 1.0000\n Zr Zr2 1.0 0.18714999999999996 0.8157200000000001 0.183635 1.0000\n Zr Zr3 1.0 0.06636499999999998 0.436506 0.06285 1.0000\n Zr Zr4 1.0 0.43428000000000033 0.06285000000000002 0.436506 1.0000\n O O1 1.0 0.30830300000000016 0.5417310000000001 0.7235920000000001 1.0000\n O O2 1.0 0.42637399999999975 0.7235920000000002 0.541731 1.0000\n O O3 1.0 0.05075900000000008 0.738502 0.100219 1.0000\n O O4 1.0 0.11051900000000002 0.10021899999999999 0.738502 1.0000\n O O5 1.0 0.156867 0.633325 0.8649790000000002 1.0000\n O O6 1.0 0.34482899999999994 0.864979 0.6333250000000001 1.0000\n O O7 1.0 0.7082689999999998 0.9416970000000001 0.823626 1.0000\n O O8 1.0 0.5264080000000002 0.8236260000000002 0.9416970000000002 1.0000\n O O9 1.0 0.511498 0.199241 0.13948100000000002 1.0000\n O O10 1.0 0.14978100000000003 0.139481 0.19924100000000003 1.0000\n O O11 1.0 0.6166749999999999 0.09313300000000002 0.9051710000000001 1.0000\n O O12 1.0 0.38502100000000006 0.905171 0.09313300000000002 1.0000\n F F1 1.0 0.162736 0.8237710000000001 0.556116 1.0000\n F F2 1.0 0.4573760000000001 0.556116 0.823771 1.0000\n F F3 1.0 0.6998250000000001 0.179971 0.813456 1.0000\n F F4 1.0 0.3067489999999998 0.8134560000000001 0.179971 1.0000\n F F5 1.0 0.8617539999999999 0.265382 0.672008 1.0000\n F F6 1.0 0.200857 0.672008 0.265382 1.0000\n F F7 1.0 0.9652640000000001 0.963116 0.037369 1.0000\n F F8 1.0 0.03425100000000001 0.037369 0.963116 1.0000\n F F9 1.0 0.8374579999999999 0.168607 0.441096 1.0000\n F F10 1.0 0.5528399999999999 0.4410960000000001 0.16860700000000003 1.0000\n F F11 1.0 0.42622899999999986 0.08726400000000008 0.7926240000000002 1.0000\n F F12 1.0 0.6938840000000004 0.792624 0.08726400000000001 1.0000\n F F13 1.0 0.984618 0.38824600000000004 0.049143000000000006 1.0000\n F F14 1.0 0.5779919999999998 0.04914300000000003 0.38824600000000004 1.0000\n F F15 1.0 0.2868839999999999 0.28473600000000004 0.21574900000000002 1.0000\n F F16 1.0 0.21263099999999996 0.21574900000000002 0.28473600000000004 1.0000\n F F17 1.0 0.07002900000000004 0.550175 0.943251 1.0000\n F F18 1.0 0.43654400000000015 0.943251 0.550175 1.0000\n F F19 1.0 0.08139299999999997 0.412542 0.69716 1.0000\n F F20 1.0 0.8089040000000002 0.6971600000000001 0.4125420000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4O12F20Rb\n_chemical_formula_sum \"Zr4 O12 F20 Rb1\"\n_cell_length_a 16.97047429\n_cell_length_b 16.53675226\n_cell_length_c 6.08330734\n_cell_angle_alpha 83.58662603000002\n_cell_angle_beta 75.54508631\n_cell_angle_gamma 20.868287659999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.813494 0.18363500000000002 0.81572 1.0000\n Zr Zr2 1.0 0.18714999999999996 0.8157200000000001 0.183635 1.0000\n Zr Zr3 1.0 0.06636499999999998 0.436506 0.06285 1.0000\n Zr Zr4 1.0 0.43428000000000033 0.06285000000000002 0.436506 1.0000\n O O1 1.0 0.30830300000000016 0.5417310000000001 0.7235920000000001 1.0000\n O O2 1.0 0.42637399999999975 0.7235920000000002 0.541731 1.0000\n O O3 1.0 0.05075900000000008 0.738502 0.100219 1.0000\n O O4 1.0 0.11051900000000002 0.10021899999999999 0.738502 1.0000\n O O5 1.0 0.156867 0.633325 0.8649790000000002 1.0000\n O O6 1.0 0.34482899999999994 0.864979 0.6333250000000001 1.0000\n O O7 1.0 0.7082689999999998 0.9416970000000001 0.823626 1.0000\n O O8 1.0 0.5264080000000002 0.8236260000000002 0.9416970000000002 1.0000\n O O9 1.0 0.511498 0.199241 0.13948100000000002 1.0000\n O O10 1.0 0.14978100000000003 0.139481 0.19924100000000003 1.0000\n O O11 1.0 0.6166749999999999 0.09313300000000002 0.9051710000000001 1.0000\n O O12 1.0 0.38502100000000006 0.905171 0.09313300000000002 1.0000\n F F1 1.0 0.162736 0.8237710000000001 0.556116 1.0000\n F F2 1.0 0.4573760000000001 0.556116 0.823771 1.0000\n F F3 1.0 0.6998250000000001 0.179971 0.813456 1.0000\n F F4 1.0 0.3067489999999998 0.8134560000000001 0.179971 1.0000\n F F5 1.0 0.8617539999999999 0.265382 0.672008 1.0000\n F F6 1.0 0.200857 0.672008 0.265382 1.0000\n F F7 1.0 0.9652640000000001 0.963116 0.037369 1.0000\n F F8 1.0 0.03425100000000001 0.037369 0.963116 1.0000\n F F9 1.0 0.8374579999999999 0.168607 0.441096 1.0000\n F F10 1.0 0.5528399999999999 0.4410960000000001 0.16860700000000003 1.0000\n F F11 1.0 0.42622899999999986 0.08726400000000008 0.7926240000000002 1.0000\n F F12 1.0 0.6938840000000004 0.792624 0.08726400000000001 1.0000\n F F13 1.0 0.984618 0.38824600000000004 0.049143000000000006 1.0000\n F F14 1.0 0.5779919999999998 0.04914300000000003 0.38824600000000004 1.0000\n F F15 1.0 0.2868839999999999 0.28473600000000004 0.21574900000000002 1.0000\n F F16 1.0 0.21263099999999996 0.21574900000000002 0.28473600000000004 1.0000\n F F17 1.0 0.07002900000000004 0.550175 0.943251 1.0000\n F F18 1.0 0.43654400000000015 0.943251 0.550175 1.0000\n F F19 1.0 0.08139299999999997 0.412542 0.69716 1.0000\n F F20 1.0 0.8089040000000002 0.6971600000000001 0.4125420000000001 1.0000\n Rb Rb1 1.0 0.4460696390000001 0.38592272400000005 0.8124646390000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbf87d66-33ce-4fab-91c9-af02986369be", "mp_id": "mp-1029422", "action_prompt": "Insert a Li atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.79 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Zn4N6\n_chemical_formula_sum \"Nb2 Zn4 N6\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Zn4N6Li\n_chemical_formula_sum \"Nb2 Zn4 N6 Li1\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n Li Li1 1.0 0.15648489804 0.18275208290999997 0.9913502814599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dc18185-6a2c-4ba3-b78e-a3bf8762d0a4", "mp_id": "mp-1217800", "action_prompt": "Insert a Ce atom in the line between atoms at indices 25 and 10, and the inserted atom must be 6.91 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta12MoO33\n_chemical_formula_sum \"Ta12 Mo1 O33\"\n_cell_length_a 11.45759689\n_cell_length_b 11.45759689\n_cell_length_c 17.96622001\n_cell_angle_alpha 57.109881130000005\n_cell_angle_beta 57.109881130000005\n_cell_angle_gamma 19.396972409999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.632899 0.627832 0.267682 1.0000\n Ta Ta2 1.0 0.372168 0.36710100000000007 0.732318 1.0000\n Ta Ta3 1.0 0.8639150000000001 0.868904 0.454722 1.0000\n Ta Ta4 1.0 0.13109600000000005 0.13608499999999998 0.545278 1.0000\n Ta Ta5 1.0 0.08323900000000002 0.08323599999999999 0.880309 1.0000\n Ta Ta6 1.0 0.9167640000000002 0.916761 0.119691 1.0000\n Ta Ta7 1.0 0.9648019999999999 0.965121 0.786069 1.0000\n Ta Ta8 1.0 0.03487899999999998 0.035198000000000014 0.213931 1.0000\n Ta Ta9 1.0 0.25363199999999997 0.253078 0.636734 1.0000\n Ta Ta10 1.0 0.7469219999999998 0.746368 0.363266 1.0000\n Ta Ta11 1.0 0.2017439999999999 0.20169600000000001 0.973509 1.0000\n Ta Ta12 1.0 0.798304 0.798256 0.026491 1.0000\n Mo Mo1 1.0 0.24895899999999996 0.751041 0.49999999999999994 1.0000\n O O1 1.0 0.7773919999999999 0.7769270000000001 0.601125 1.0000\n O O2 1.0 0.22307300000000002 0.222607 0.398875 1.0000\n O O3 1.0 0.321621 0.322105 0.674509 1.0000\n O O4 1.0 0.6778949999999998 0.678379 0.325491 1.0000\n O O5 1.0 0.4498720000000001 0.449997 0.7697009999999999 1.0000\n O O6 1.0 0.5500030000000001 0.550128 0.230299 1.0000\n O O7 1.0 0.8044399999999998 0.802704 0.417104 1.0000\n O O8 1.0 0.197296 0.19556 0.582896 1.0000\n O O9 1.0 0.7071249999999992 0.7086740000000001 0.150799 1.0000\n O O10 1.0 0.2913260000000001 0.29287499999999994 0.849201 1.0000\n O O11 1.0 0.4095339999999999 0.409517 0.131073 1.0000\n O O12 1.0 0.590483 0.5904660000000002 0.868927 1.0000\n O O13 1.0 0.278222 0.278448 0.018855 1.0000\n O O14 1.0 0.7215519999999999 0.721778 0.981145 1.0000\n O O15 1.0 0.5358779999999999 0.531424 0.400878 1.0000\n O O16 1.0 0.4685759999999997 0.46412200000000003 0.599122 1.0000\n O O17 1.0 0.8236490000000001 0.823491 0.249574 1.0000\n O O18 1.0 0.176509 0.176351 0.750426 1.0000\n O O19 1.0 0.025505 0.025662000000000025 0.824389 1.0000\n O O20 1.0 0.9743379999999999 0.974495 0.175611 1.0000\n O O21 1.0 0.9515140000000001 0.9511529999999999 0.344318 1.0000\n O O22 1.0 0.048847000000000015 0.04848599999999999 0.655682 1.0000\n O O23 1.0 0.894063 0.893341 0.731068 1.0000\n O O24 1.0 0.10665900000000003 0.10593699999999999 0.268932 1.0000\n O O25 1.0 0.07041800000000001 0.07465700000000002 0.485921 1.0000\n O O26 1.0 0.925343 0.929582 0.514079 1.0000\n O O27 1.0 0.8529950000000002 0.852903 0.073871 1.0000\n O O28 1.0 0.14709699999999995 0.14700500000000002 0.926129 1.0000\n O O29 1.0 0.351266 0.35168200000000005 0.48945 1.0000\n O O30 1.0 0.6483179999999998 0.648734 0.51055 1.0000\n O O31 1.0 0.12156100000000003 0.121697 0.096936 1.0000\n O O32 1.0 0.8783029999999998 0.878439 0.903064 1.0000\n O O33 1.0 6.000000000112555e-06 0.999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta12MoO33Ce\n_chemical_formula_sum \"Ta12 Mo1 O33 Ce1\"\n_cell_length_a 11.45759689\n_cell_length_b 11.45759689\n_cell_length_c 17.96622001\n_cell_angle_alpha 57.109881130000005\n_cell_angle_beta 57.109881130000005\n_cell_angle_gamma 19.396972409999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.632899 0.627832 0.267682 1.0000\n Ta Ta2 1.0 0.372168 0.36710100000000007 0.732318 1.0000\n Ta Ta3 1.0 0.8639150000000001 0.868904 0.454722 1.0000\n Ta Ta4 1.0 0.13109600000000005 0.13608499999999998 0.545278 1.0000\n Ta Ta5 1.0 0.08323900000000002 0.08323599999999999 0.880309 1.0000\n Ta Ta6 1.0 0.9167640000000002 0.916761 0.119691 1.0000\n Ta Ta7 1.0 0.9648019999999999 0.965121 0.786069 1.0000\n Ta Ta8 1.0 0.03487899999999998 0.035198000000000014 0.213931 1.0000\n Ta Ta9 1.0 0.25363199999999997 0.253078 0.636734 1.0000\n Ta Ta10 1.0 0.7469219999999998 0.746368 0.363266 1.0000\n Ta Ta11 1.0 0.2017439999999999 0.20169600000000001 0.973509 1.0000\n Ta Ta12 1.0 0.798304 0.798256 0.026491 1.0000\n Mo Mo1 1.0 0.24895899999999996 0.751041 0.49999999999999994 1.0000\n O O1 1.0 0.7773919999999999 0.7769270000000001 0.601125 1.0000\n O O2 1.0 0.22307300000000002 0.222607 0.398875 1.0000\n O O3 1.0 0.321621 0.322105 0.674509 1.0000\n O O4 1.0 0.6778949999999998 0.678379 0.325491 1.0000\n O O5 1.0 0.4498720000000001 0.449997 0.7697009999999999 1.0000\n O O6 1.0 0.5500030000000001 0.550128 0.230299 1.0000\n O O7 1.0 0.8044399999999998 0.802704 0.417104 1.0000\n O O8 1.0 0.197296 0.19556 0.582896 1.0000\n O O9 1.0 0.7071249999999992 0.7086740000000001 0.150799 1.0000\n O O10 1.0 0.2913260000000001 0.29287499999999994 0.849201 1.0000\n O O11 1.0 0.4095339999999999 0.409517 0.131073 1.0000\n O O12 1.0 0.590483 0.5904660000000002 0.868927 1.0000\n O O13 1.0 0.278222 0.278448 0.018855 1.0000\n O O14 1.0 0.7215519999999999 0.721778 0.981145 1.0000\n O O15 1.0 0.5358779999999999 0.531424 0.400878 1.0000\n O O16 1.0 0.4685759999999997 0.46412200000000003 0.599122 1.0000\n O O17 1.0 0.8236490000000001 0.823491 0.249574 1.0000\n O O18 1.0 0.176509 0.176351 0.750426 1.0000\n O O19 1.0 0.025505 0.025662000000000025 0.824389 1.0000\n O O20 1.0 0.9743379999999999 0.974495 0.175611 1.0000\n O O21 1.0 0.9515140000000001 0.9511529999999999 0.344318 1.0000\n O O22 1.0 0.048847000000000015 0.04848599999999999 0.655682 1.0000\n O O23 1.0 0.894063 0.893341 0.731068 1.0000\n O O24 1.0 0.10665900000000003 0.10593699999999999 0.268932 1.0000\n O O25 1.0 0.07041800000000001 0.07465700000000002 0.485921 1.0000\n O O26 1.0 0.925343 0.929582 0.514079 1.0000\n O O27 1.0 0.8529950000000002 0.852903 0.073871 1.0000\n O O28 1.0 0.14709699999999995 0.14700500000000002 0.926129 1.0000\n O O29 1.0 0.351266 0.35168200000000005 0.48945 1.0000\n O O30 1.0 0.6483179999999998 0.648734 0.51055 1.0000\n O O31 1.0 0.12156100000000003 0.121697 0.096936 1.0000\n O O32 1.0 0.8783029999999998 0.878439 0.903064 1.0000\n O O33 1.0 6.000000000112555e-06 0.999994 0.0 1.0000\n Ce Ce1 1.0 0.24571884999999996 0.2458284 0.42458294999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0bc5ca88-39f9-480a-a81f-ef577b16d829", "mp_id": "mp-1214079", "action_prompt": "Insert a Cu atom in the line between atoms at indices 1 and 27, and the inserted atom must be 3.28 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Cd32Cu\n_chemical_formula_sum \"Ca6 Cd32 Cu1\"\n_cell_length_a 9.730385\n_cell_length_b 9.730385\n_cell_length_c 9.730385\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.20340299999999997 0.0 0.4999999999999998 1.0000\n Ca Ca2 1.0 0.796597 0.0 0.4999999999999998 1.0000\n Ca Ca3 1.0 0.4999999999999998 0.20340299999999997 0.0 1.0000\n Ca Ca4 1.0 0.4999999999999998 0.796597 0.0 1.0000\n Ca Ca5 1.0 0.0 0.4999999999999998 0.20340299999999997 1.0000\n Ca Ca6 1.0 0.0 0.4999999999999998 0.796597 1.0000\n Cd Cd1 1.0 0.321465 0.4999999999999998 0.0 1.0000\n Cd Cd2 1.0 0.678535 0.4999999999999998 0.0 1.0000\n Cd Cd3 1.0 0.0 0.321465 0.4999999999999998 1.0000\n Cd Cd4 1.0 0.0 0.678535 0.4999999999999998 1.0000\n Cd Cd5 1.0 0.4999999999999998 0.0 0.321465 1.0000\n Cd Cd6 1.0 0.4999999999999998 0.0 0.678535 1.0000\n Cd Cd7 1.0 0.280772 0.280772 0.280772 1.0000\n Cd Cd8 1.0 0.7192279999999999 0.7192279999999999 0.7192279999999999 1.0000\n Cd Cd9 1.0 0.7192279999999999 0.7192279999999999 0.280772 1.0000\n Cd Cd10 1.0 0.7192279999999999 0.280772 0.7192279999999999 1.0000\n Cd Cd11 1.0 0.280772 0.280772 0.7192279999999999 1.0000\n Cd Cd12 1.0 0.280772 0.7192279999999999 0.280772 1.0000\n Cd Cd13 1.0 0.280772 0.7192279999999999 0.7192279999999999 1.0000\n Cd Cd14 1.0 0.7192279999999999 0.280772 0.280772 1.0000\n Cd Cd15 1.0 0.25745899999999994 0.4999999999999998 0.4999999999999998 1.0000\n Cd Cd16 1.0 0.742541 0.4999999999999998 0.4999999999999998 1.0000\n Cd Cd17 1.0 0.4999999999999998 0.25745899999999994 0.4999999999999998 1.0000\n Cd Cd18 1.0 0.4999999999999998 0.742541 0.4999999999999998 1.0000\n Cd Cd19 1.0 0.4999999999999998 0.4999999999999998 0.25745899999999994 1.0000\n Cd Cd20 1.0 0.4999999999999998 0.4999999999999998 0.742541 1.0000\n Cd Cd21 1.0 0.0 0.149443 0.25844599999999995 1.0000\n Cd Cd22 1.0 0.0 0.850557 0.741554 1.0000\n Cd Cd23 1.0 0.0 0.850557 0.25844599999999995 1.0000\n Cd Cd24 1.0 0.0 0.149443 0.741554 1.0000\n Cd Cd25 1.0 0.25844599999999995 0.0 0.149443 1.0000\n Cd Cd26 1.0 0.741554 0.0 0.850557 1.0000\n Cd Cd27 1.0 0.25844599999999995 0.0 0.850557 1.0000\n Cd Cd28 1.0 0.741554 0.0 0.149443 1.0000\n Cd Cd29 1.0 0.149443 0.25844599999999995 0.0 1.0000\n Cd Cd30 1.0 0.850557 0.741554 0.0 1.0000\n Cd Cd31 1.0 0.149443 0.741554 0.0 1.0000\n Cd Cd32 1.0 0.850557 0.25844599999999995 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Cd32Cu2\n_chemical_formula_sum \"Ca6 Cd32 Cu2\"\n_cell_length_a 9.730385\n_cell_length_b 9.730385\n_cell_length_c 9.730385\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.20340299999999997 0.0 0.4999999999999998 1.0000\n Ca Ca2 1.0 0.796597 0.0 0.4999999999999998 1.0000\n Ca Ca3 1.0 0.4999999999999998 0.20340299999999997 0.0 1.0000\n Ca Ca4 1.0 0.4999999999999998 0.796597 0.0 1.0000\n Ca Ca5 1.0 0.0 0.4999999999999998 0.20340299999999997 1.0000\n Ca Ca6 1.0 0.0 0.4999999999999998 0.796597 1.0000\n Cd Cd1 1.0 0.321465 0.4999999999999998 0.0 1.0000\n Cd Cd2 1.0 0.678535 0.4999999999999998 0.0 1.0000\n Cd Cd3 1.0 0.0 0.321465 0.4999999999999998 1.0000\n Cd Cd4 1.0 0.0 0.678535 0.4999999999999998 1.0000\n Cd Cd5 1.0 0.4999999999999998 0.0 0.321465 1.0000\n Cd Cd6 1.0 0.4999999999999998 0.0 0.678535 1.0000\n Cd Cd7 1.0 0.280772 0.280772 0.280772 1.0000\n Cd Cd8 1.0 0.7192279999999999 0.7192279999999999 0.7192279999999999 1.0000\n Cd Cd9 1.0 0.7192279999999999 0.7192279999999999 0.280772 1.0000\n Cd Cd10 1.0 0.7192279999999999 0.280772 0.7192279999999999 1.0000\n Cd Cd11 1.0 0.280772 0.280772 0.7192279999999999 1.0000\n Cd Cd12 1.0 0.280772 0.7192279999999999 0.280772 1.0000\n Cd Cd13 1.0 0.280772 0.7192279999999999 0.7192279999999999 1.0000\n Cd Cd14 1.0 0.7192279999999999 0.280772 0.280772 1.0000\n Cd Cd15 1.0 0.25745899999999994 0.4999999999999998 0.4999999999999998 1.0000\n Cd Cd16 1.0 0.742541 0.4999999999999998 0.4999999999999998 1.0000\n Cd Cd17 1.0 0.4999999999999998 0.25745899999999994 0.4999999999999998 1.0000\n Cd Cd18 1.0 0.4999999999999998 0.742541 0.4999999999999998 1.0000\n Cd Cd19 1.0 0.4999999999999998 0.4999999999999998 0.25745899999999994 1.0000\n Cd Cd20 1.0 0.4999999999999998 0.4999999999999998 0.742541 1.0000\n Cd Cd21 1.0 0.0 0.149443 0.25844599999999995 1.0000\n Cd Cd22 1.0 0.0 0.850557 0.741554 1.0000\n Cd Cd23 1.0 0.0 0.850557 0.25844599999999995 1.0000\n Cd Cd24 1.0 0.0 0.149443 0.741554 1.0000\n Cd Cd25 1.0 0.25844599999999995 0.0 0.149443 1.0000\n Cd Cd26 1.0 0.741554 0.0 0.850557 1.0000\n Cd Cd27 1.0 0.25844599999999995 0.0 0.850557 1.0000\n Cd Cd28 1.0 0.741554 0.0 0.149443 1.0000\n Cd Cd29 1.0 0.149443 0.25844599999999995 0.0 1.0000\n Cd Cd30 1.0 0.850557 0.741554 0.0 1.0000\n Cd Cd31 1.0 0.149443 0.741554 0.0 1.0000\n Cd Cd32 1.0 0.850557 0.25844599999999995 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.571160049 0.24070763099999998 0.5683597819999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25b16231-6a56-43fa-a0b1-f8515864c543", "mp_id": "mp-28297", "action_prompt": "Insert a Nh atom in the line between atoms at indices 12 and 26, and the inserted atom must be 4.70 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd12S8Br20\n_chemical_formula_sum \"Nd12 S8 Br20\"\n_cell_length_a 6.927289\n_cell_length_b 7.256481\n_cell_length_c 22.787283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.05497999999999998 0.38020199999999993 0.396254 1.0000\n Nd Nd2 1.0 0.55498 0.11979799999999997 0.6037460000000001 1.0000\n Nd Nd3 1.0 0.44502 0.880202 0.103746 1.0000\n Nd Nd4 1.0 0.94502 0.619798 0.8962540000000001 1.0000\n Nd Nd5 1.0 0.94502 0.619798 0.6037460000000001 1.0000\n Nd Nd6 1.0 0.44502 0.880202 0.396254 1.0000\n Nd Nd7 1.0 0.55498 0.11979799999999997 0.8962540000000001 1.0000\n Nd Nd8 1.0 0.05497999999999998 0.38020199999999993 0.103746 1.0000\n Nd Nd9 1.0 0.9432199999999996 0.047153 0.75 1.0000\n Nd Nd10 1.0 0.44321999999999984 0.452847 0.25 1.0000\n Nd Nd11 1.0 0.55678 0.547153 0.75 1.0000\n Nd Nd12 1.0 0.05677999999999998 0.952847 0.25 1.0000\n S S1 1.0 0.698233 0.833831 0.8255060000000002 1.0000\n S S2 1.0 0.198233 0.666169 0.325506 1.0000\n S S3 1.0 0.698233 0.833831 0.674494 1.0000\n S S4 1.0 0.301767 0.166169 0.174494 1.0000\n S S5 1.0 0.8017669999999998 0.333831 0.8255060000000002 1.0000\n S S6 1.0 0.8017669999999998 0.333831 0.674494 1.0000\n S S7 1.0 0.301767 0.166169 0.325506 1.0000\n S S8 1.0 0.198233 0.666169 0.174494 1.0000\n Br Br1 1.0 0.63538 0.829559 0.25 1.0000\n Br Br2 1.0 0.13537999999999997 0.6704409999999998 0.75 1.0000\n Br Br3 1.0 0.86462 0.329559 0.25 1.0000\n Br Br4 1.0 0.36461999999999983 0.17044099999999998 0.75 1.0000\n Br Br5 1.0 0.348619 0.478855 0.619895 1.0000\n Br Br6 1.0 0.348619 0.478855 0.8801050000000002 1.0000\n Br Br7 1.0 0.848619 0.021145 0.38010500000000014 1.0000\n Br Br8 1.0 0.1513809999999999 0.9788549999999997 0.8801050000000002 1.0000\n Br Br9 1.0 0.651381 0.521145 0.11989500000000002 1.0000\n Br Br10 1.0 0.651381 0.521145 0.38010500000000014 1.0000\n Br Br11 1.0 0.1513809999999999 0.9788549999999997 0.619895 1.0000\n Br Br12 1.0 0.848619 0.021145 0.11989500000000002 1.0000\n Br Br13 1.0 0.166566 0.678059 0.021122 1.0000\n Br Br14 1.0 0.666566 0.821941 0.978878 1.0000\n Br Br15 1.0 0.33343399999999984 0.17805899999999997 0.478878 1.0000\n Br Br16 1.0 0.8334339999999997 0.321941 0.5211220000000001 1.0000\n Br Br17 1.0 0.8334339999999997 0.321941 0.978878 1.0000\n Br Br18 1.0 0.33343399999999984 0.17805899999999997 0.021122 1.0000\n Br Br19 1.0 0.666566 0.821941 0.5211220000000001 1.0000\n Br Br20 1.0 0.166566 0.678059 0.478878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd12S8Br20Nh\n_chemical_formula_sum \"Nd12 S8 Br20 Nh1\"\n_cell_length_a 6.927289\n_cell_length_b 7.256481\n_cell_length_c 22.787283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.05497999999999998 0.38020199999999993 0.396254 1.0000\n Nd Nd2 1.0 0.55498 0.11979799999999997 0.6037460000000001 1.0000\n Nd Nd3 1.0 0.44502 0.880202 0.103746 1.0000\n Nd Nd4 1.0 0.94502 0.619798 0.8962540000000001 1.0000\n Nd Nd5 1.0 0.94502 0.619798 0.6037460000000001 1.0000\n Nd Nd6 1.0 0.44502 0.880202 0.396254 1.0000\n Nd Nd7 1.0 0.55498 0.11979799999999997 0.8962540000000001 1.0000\n Nd Nd8 1.0 0.05497999999999998 0.38020199999999993 0.103746 1.0000\n Nd Nd9 1.0 0.9432199999999996 0.047153 0.75 1.0000\n Nd Nd10 1.0 0.44321999999999984 0.452847 0.25 1.0000\n Nd Nd11 1.0 0.55678 0.547153 0.75 1.0000\n Nd Nd12 1.0 0.05677999999999998 0.952847 0.25 1.0000\n S S1 1.0 0.698233 0.833831 0.8255060000000002 1.0000\n S S2 1.0 0.198233 0.666169 0.325506 1.0000\n S S3 1.0 0.698233 0.833831 0.674494 1.0000\n S S4 1.0 0.301767 0.166169 0.174494 1.0000\n S S5 1.0 0.8017669999999998 0.333831 0.8255060000000002 1.0000\n S S6 1.0 0.8017669999999998 0.333831 0.674494 1.0000\n S S7 1.0 0.301767 0.166169 0.325506 1.0000\n S S8 1.0 0.198233 0.666169 0.174494 1.0000\n Br Br1 1.0 0.63538 0.829559 0.25 1.0000\n Br Br2 1.0 0.13537999999999997 0.6704409999999998 0.75 1.0000\n Br Br3 1.0 0.86462 0.329559 0.25 1.0000\n Br Br4 1.0 0.36461999999999983 0.17044099999999998 0.75 1.0000\n Br Br5 1.0 0.348619 0.478855 0.619895 1.0000\n Br Br6 1.0 0.348619 0.478855 0.8801050000000002 1.0000\n Br Br7 1.0 0.848619 0.021145 0.38010500000000014 1.0000\n Br Br8 1.0 0.1513809999999999 0.9788549999999997 0.8801050000000002 1.0000\n Br Br9 1.0 0.651381 0.521145 0.11989500000000002 1.0000\n Br Br10 1.0 0.651381 0.521145 0.38010500000000014 1.0000\n Br Br11 1.0 0.1513809999999999 0.9788549999999997 0.619895 1.0000\n Br Br12 1.0 0.848619 0.021145 0.11989500000000002 1.0000\n Br Br13 1.0 0.166566 0.678059 0.021122 1.0000\n Br Br14 1.0 0.666566 0.821941 0.978878 1.0000\n Br Br15 1.0 0.33343399999999984 0.17805899999999997 0.478878 1.0000\n Br Br16 1.0 0.8334339999999997 0.321941 0.5211220000000001 1.0000\n Br Br17 1.0 0.8334339999999997 0.321941 0.978878 1.0000\n Br Br18 1.0 0.33343399999999984 0.17805899999999997 0.021122 1.0000\n Br Br19 1.0 0.666566 0.821941 0.5211220000000001 1.0000\n Br Br20 1.0 0.166566 0.678059 0.478878 1.0000\n Nh Nh1 1.0 0.758237014 0.509569286 0.6477910010000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "672cb8b5-d535-486a-9c3c-602804157041", "mp_id": "mp-1218215", "action_prompt": "Insert a Sb atom in the line between atoms at indices 8 and 13, and the inserted atom must be 1.81 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8Cu3S24\n_chemical_formula_sum \"Ta8 Cu3 S24\"\n_cell_length_a 3.42696889\n_cell_length_b 9.62368759\n_cell_length_c 21.665108739999997\n_cell_angle_alpha 89.49460957000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.75 0.44840164 0.18400125 1.0000\n Ta Ta2 1.0 0.75 0.9470777799999999 0.31586323 1.0000\n Ta Ta3 1.0 0.24999999999999992 0.5529053599999999 0.8163996599999999 1.0000\n Ta Ta4 1.0 0.24999999999999992 0.05198968 0.68680904 1.0000\n Ta Ta5 1.0 0.75 0.33973849 0.95729298 1.0000\n Ta Ta6 1.0 0.75 0.8307399899999998 0.54208263 1.0000\n Ta Ta7 1.0 0.24999999999999992 0.66899803 0.04236291 1.0000\n Ta Ta8 1.0 0.24999999999999992 0.16184838 0.45850353 1.0000\n Cu Cu1 1.0 0.75 0.67835053 0.72989685 1.0000\n Cu Cu2 1.0 0.24999999999999992 0.82147446 0.23013437 1.0000\n Cu Cu3 1.0 0.24999999999999992 0.32098525 0.27004848 1.0000\n S S1 1.0 0.75 0.48288655999999996 0.060103609999999995 1.0000\n S S2 1.0 0.75 0.97691185 0.43966465999999993 1.0000\n S S3 1.0 0.24999999999999992 0.52648163 0.94194023 1.0000\n S S4 1.0 0.24999999999999992 0.015202529999999994 0.55806832 1.0000\n S S5 1.0 0.75 0.21716209 0.66493671 1.0000\n S S6 1.0 0.75 0.72777987 0.83251965 1.0000\n S S7 1.0 0.24999999999999992 0.77137742 0.33262528 1.0000\n S S8 1.0 0.24999999999999992 0.27349823999999995 0.16749215 1.0000\n S S9 1.0 0.75 0.36933124999999994 0.83843024 1.0000\n S S10 1.0 0.75 0.8614942699999999 0.66261327 1.0000\n S S11 1.0 0.24999999999999992 0.63775734 0.16381558 1.0000\n S S12 1.0 0.24999999999999992 0.13530189 0.33633523 1.0000\n S S13 1.0 0.75 0.47185178 0.28875038 1.0000\n S S14 1.0 0.75 0.97302522 0.21099001 1.0000\n S S15 1.0 0.24999999999999992 0.52635566 0.7122065099999999 1.0000\n S S16 1.0 0.24999999999999992 0.03114689 0.78628299 1.0000\n S S17 1.0 0.75 0.34469043 0.42898791999999997 1.0000\n S S18 1.0 0.75 0.85140971 0.07183743 1.0000\n S S19 1.0 0.24999999999999992 0.64778706 0.57242852 1.0000\n S S20 1.0 0.24999999999999992 0.15806903 0.9267526399999999 1.0000\n S S21 1.0 0.75 0.2957529 0.52137842 1.0000\n S S22 1.0 0.75 0.8065496199999999 0.9799923699999998 1.0000\n S S23 1.0 0.24999999999999992 0.6935737199999998 0.48034736999999994 1.0000\n S S24 1.0 0.24999999999999992 0.20024745999999996 0.01902561 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8Cu3S24Sb\n_chemical_formula_sum \"Ta8 Cu3 S24 Sb1\"\n_cell_length_a 3.42696889\n_cell_length_b 9.62368759\n_cell_length_c 21.665108739999997\n_cell_angle_alpha 89.49460957000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.75 0.44840164 0.18400125 1.0000\n Ta Ta2 1.0 0.75 0.9470777799999999 0.31586323 1.0000\n Ta Ta3 1.0 0.24999999999999992 0.5529053599999999 0.8163996599999999 1.0000\n Ta Ta4 1.0 0.24999999999999992 0.05198968 0.68680904 1.0000\n Ta Ta5 1.0 0.75 0.33973849 0.95729298 1.0000\n Ta Ta6 1.0 0.75 0.8307399899999998 0.54208263 1.0000\n Ta Ta7 1.0 0.24999999999999992 0.66899803 0.04236291 1.0000\n Ta Ta8 1.0 0.24999999999999992 0.16184838 0.45850353 1.0000\n Cu Cu1 1.0 0.75 0.67835053 0.72989685 1.0000\n Cu Cu2 1.0 0.24999999999999992 0.82147446 0.23013437 1.0000\n Cu Cu3 1.0 0.24999999999999992 0.32098525 0.27004848 1.0000\n S S1 1.0 0.75 0.48288655999999996 0.060103609999999995 1.0000\n S S2 1.0 0.75 0.97691185 0.43966465999999993 1.0000\n S S3 1.0 0.24999999999999992 0.52648163 0.94194023 1.0000\n S S4 1.0 0.24999999999999992 0.015202529999999994 0.55806832 1.0000\n S S5 1.0 0.75 0.21716209 0.66493671 1.0000\n S S6 1.0 0.75 0.72777987 0.83251965 1.0000\n S S7 1.0 0.24999999999999992 0.77137742 0.33262528 1.0000\n S S8 1.0 0.24999999999999992 0.27349823999999995 0.16749215 1.0000\n S S9 1.0 0.75 0.36933124999999994 0.83843024 1.0000\n S S10 1.0 0.75 0.8614942699999999 0.66261327 1.0000\n S S11 1.0 0.24999999999999992 0.63775734 0.16381558 1.0000\n S S12 1.0 0.24999999999999992 0.13530189 0.33633523 1.0000\n S S13 1.0 0.75 0.47185178 0.28875038 1.0000\n S S14 1.0 0.75 0.97302522 0.21099001 1.0000\n S S15 1.0 0.24999999999999992 0.52635566 0.7122065099999999 1.0000\n S S16 1.0 0.24999999999999992 0.03114689 0.78628299 1.0000\n S S17 1.0 0.75 0.34469043 0.42898791999999997 1.0000\n S S18 1.0 0.75 0.85140971 0.07183743 1.0000\n S S19 1.0 0.24999999999999992 0.64778706 0.57242852 1.0000\n S S20 1.0 0.24999999999999992 0.15806903 0.9267526399999999 1.0000\n S S21 1.0 0.75 0.2957529 0.52137842 1.0000\n S S22 1.0 0.75 0.8065496199999999 0.9799923699999998 1.0000\n S S23 1.0 0.24999999999999992 0.6935737199999998 0.48034736999999994 1.0000\n S S24 1.0 0.24999999999999992 0.20024745999999996 0.01902561 1.0000\n Sb Sb1 1.0 0.5724999999999999 0.6244370705000001 0.8051722498999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50b84151-0759-47b1-a74a-f61b2aa9d14f", "mp_id": "mp-1224199", "action_prompt": "Insert a Cr atom in the line between atoms at indices 8 and 0, and the inserted atom must be 1.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho12Co9\n_chemical_formula_sum \"Ho12 Co9\"\n_cell_length_a 4.04348636\n_cell_length_b 11.13594434\n_cell_length_c 11.13575248\n_cell_angle_alpha 60.0033272\n_cell_angle_beta 90.00003881\n_cell_angle_gamma 90.00060509000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.74960748 0.61959445 0.86635259 1.0000\n Ho Ho2 1.0 0.74962143 0.5140385899999999 0.61957953 1.0000\n Ho Ho3 1.0 0.74961194 0.8663191399999999 0.51406167 1.0000\n Ho Ho4 1.0 0.25039252 0.3804055499999999 0.13364741 1.0000\n Ho Ho5 1.0 0.25037857 0.48596141000000004 0.38042047 1.0000\n Ho Ho6 1.0 0.25038806 0.13368086 0.48593833 1.0000\n Ho Ho7 1.0 0.7502053099999997 0.77912077 0.24912465 1.0000\n Ho Ho8 1.0 0.7502147199999999 0.97170254 0.7791823400000001 1.0000\n Ho Ho9 1.0 0.7502159099999997 0.24913548000000002 0.9717340399999999 1.0000\n Ho Ho10 1.0 0.24979469 0.22087922999999998 0.75087535 1.0000\n Ho Ho11 1.0 0.24978528 0.028297459999999993 0.22081766 1.0000\n Ho Ho12 1.0 0.24978409 0.75086452 0.028265959999999996 1.0000\n Co Co1 1.0 0.74873213 0.33333891 0.33335558 1.0000\n Co Co2 1.0 0.25126787 0.66666109 0.66664442 1.0000\n Co Co3 1.0 0.74865366 0.28432771 0.55768385 1.0000\n Co Co4 1.0 0.7486490399999997 0.15805432 0.28426241 1.0000\n Co Co5 1.0 0.7486314699999996 0.55771286 0.15800968 1.0000\n Co Co6 1.0 0.25134634 0.71567229 0.4423161500000001 1.0000\n Co Co7 1.0 0.25135095999999996 0.8419456799999998 0.7157375900000001 1.0000\n Co Co8 1.0 0.25136853 0.4422871399999999 0.8419903200000001 1.0000\n Co Co9 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho12Co9Cr\n_chemical_formula_sum \"Ho12 Co9 Cr1\"\n_cell_length_a 4.04348636\n_cell_length_b 11.13594434\n_cell_length_c 11.13575248\n_cell_angle_alpha 60.0033272\n_cell_angle_beta 90.00003881\n_cell_angle_gamma 90.00060509000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.74960748 0.61959445 0.86635259 1.0000\n Ho Ho2 1.0 0.74962143 0.5140385899999999 0.61957953 1.0000\n Ho Ho3 1.0 0.74961194 0.8663191399999999 0.51406167 1.0000\n Ho Ho4 1.0 0.25039252 0.3804055499999999 0.13364741 1.0000\n Ho Ho5 1.0 0.25037857 0.48596141000000004 0.38042047 1.0000\n Ho Ho6 1.0 0.25038806 0.13368086 0.48593833 1.0000\n Ho Ho7 1.0 0.7502053099999997 0.77912077 0.24912465 1.0000\n Ho Ho8 1.0 0.7502147199999999 0.97170254 0.7791823400000001 1.0000\n Ho Ho9 1.0 0.7502159099999997 0.24913548000000002 0.9717340399999999 1.0000\n Ho Ho10 1.0 0.24979469 0.22087922999999998 0.75087535 1.0000\n Ho Ho11 1.0 0.24978528 0.028297459999999993 0.22081766 1.0000\n Ho Ho12 1.0 0.24978409 0.75086452 0.028265959999999996 1.0000\n Co Co1 1.0 0.74873213 0.33333891 0.33335558 1.0000\n Co Co2 1.0 0.25126787 0.66666109 0.66664442 1.0000\n Co Co3 1.0 0.74865366 0.28432771 0.55768385 1.0000\n Co Co4 1.0 0.7486490399999997 0.15805432 0.28426241 1.0000\n Co Co5 1.0 0.7486314699999996 0.55771286 0.15800968 1.0000\n Co Co6 1.0 0.25134634 0.71567229 0.4423161500000001 1.0000\n Co Co7 1.0 0.25135095999999996 0.8419456799999998 0.7157375900000001 1.0000\n Co Co8 1.0 0.25136853 0.4422871399999999 0.8419903200000001 1.0000\n Co Co9 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cr Cr1 1.0 0.7499907908999998 0.38620529890000005 0.9327429035 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47516af7-f4c8-4b45-ac01-cfcba2889cdf", "mp_id": "mp-728431", "action_prompt": "Insert a Eu atom in the line between atoms at indices 25 and 9, and the inserted atom must be 3.41 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4O18\n_chemical_formula_sum \"Li4 Cr4 O18\"\n_cell_length_a 8.53267349\n_cell_length_b 8.53267349\n_cell_length_c 6.6120849\n_cell_angle_alpha 83.09252253\n_cell_angle_beta 96.90747747\n_cell_angle_gamma 120.35945653\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.688847 0.4263509999999999 0.294686 1.0000\n Li Li2 1.0 0.426351 0.688847 0.205314 1.0000\n Li Li3 1.0 0.311153 0.573649 0.705314 1.0000\n Li Li4 1.0 0.573649 0.311153 0.794686 1.0000\n Cr Cr1 1.0 0.892899 0.690577 0.8644140000000002 1.0000\n Cr Cr2 1.0 0.690577 0.892899 0.635586 1.0000\n Cr Cr3 1.0 0.10710099999999992 0.309423 0.135586 1.0000\n Cr Cr4 1.0 0.30942299999999995 0.10710099999999999 0.3644140000000001 1.0000\n O O1 1.0 0.740036 0.571982 0.033139 1.0000\n O O2 1.0 0.5719820000000001 0.7400360000000002 0.466861 1.0000\n O O3 1.0 0.259964 0.428018 0.966861 1.0000\n O O4 1.0 0.42801799999999984 0.259964 0.533139 1.0000\n O O5 1.0 0.09782699999999998 0.733927 0.9295150000000002 1.0000\n O O6 1.0 0.733927 0.097827 0.570485 1.0000\n O O7 1.0 0.9021729999999997 0.266073 0.070485 1.0000\n O O8 1.0 0.266073 0.902173 0.429515 1.0000\n O O9 1.0 0.7954840000000001 0.539016 0.664456 1.0000\n O O10 1.0 0.5390159999999999 0.7954839999999999 0.835544 1.0000\n O O11 1.0 0.204516 0.460984 0.3355440000000001 1.0000\n O O12 1.0 0.460984 0.204516 0.16445600000000002 1.0000\n O O13 1.0 0.890937 0.890937 0.75 1.0000\n O O14 1.0 0.109063 0.109063 0.25 1.0000\n O O15 1.0 0.880164 0.571942 0.491334 1.0000\n O O16 1.0 0.571942 0.880164 0.008666 1.0000\n O O17 1.0 0.11983599999999997 0.42805799999999994 0.508666 1.0000\n O O18 1.0 0.428058 0.11983600000000001 0.991334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4O18Eu\n_chemical_formula_sum \"Li4 Cr4 O18 Eu1\"\n_cell_length_a 8.53267349\n_cell_length_b 8.53267349\n_cell_length_c 6.6120849\n_cell_angle_alpha 83.09252253\n_cell_angle_beta 96.90747747\n_cell_angle_gamma 120.35945653\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.688847 0.4263509999999999 0.294686 1.0000\n Li Li2 1.0 0.426351 0.688847 0.205314 1.0000\n Li Li3 1.0 0.311153 0.573649 0.705314 1.0000\n Li Li4 1.0 0.573649 0.311153 0.794686 1.0000\n Cr Cr1 1.0 0.892899 0.690577 0.8644140000000002 1.0000\n Cr Cr2 1.0 0.690577 0.892899 0.635586 1.0000\n Cr Cr3 1.0 0.10710099999999992 0.309423 0.135586 1.0000\n Cr Cr4 1.0 0.30942299999999995 0.10710099999999999 0.3644140000000001 1.0000\n O O1 1.0 0.740036 0.571982 0.033139 1.0000\n O O2 1.0 0.5719820000000001 0.7400360000000002 0.466861 1.0000\n O O3 1.0 0.259964 0.428018 0.966861 1.0000\n O O4 1.0 0.42801799999999984 0.259964 0.533139 1.0000\n O O5 1.0 0.09782699999999998 0.733927 0.9295150000000002 1.0000\n O O6 1.0 0.733927 0.097827 0.570485 1.0000\n O O7 1.0 0.9021729999999997 0.266073 0.070485 1.0000\n O O8 1.0 0.266073 0.902173 0.429515 1.0000\n O O9 1.0 0.7954840000000001 0.539016 0.664456 1.0000\n O O10 1.0 0.5390159999999999 0.7954839999999999 0.835544 1.0000\n O O11 1.0 0.204516 0.460984 0.3355440000000001 1.0000\n O O12 1.0 0.460984 0.204516 0.16445600000000002 1.0000\n O O13 1.0 0.890937 0.890937 0.75 1.0000\n O O14 1.0 0.109063 0.109063 0.25 1.0000\n O O15 1.0 0.880164 0.571942 0.491334 1.0000\n O O16 1.0 0.571942 0.880164 0.008666 1.0000\n O O17 1.0 0.11983599999999997 0.42805799999999994 0.508666 1.0000\n O O18 1.0 0.428058 0.11983600000000001 0.991334 1.0000\n Eu Eu1 1.0 0.5152759440000001 0.49567720000000015 0.6735033620000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "020a1e24-5e6f-424f-9d80-5e957b2c88d1", "mp_id": "mp-559593", "action_prompt": "Insert a Pr atom in the line between atoms at indices 0 and 17, and the inserted atom must be 0.78 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6Pr\n_chemical_formula_sum \"P3 S9 N15 F6 Pr1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n Pr Pr1 1.0 0.3715747999999999 0.40166706 0.7272515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d2e59de-2ab6-49bc-9913-fbf513188345", "mp_id": "mp-1177360", "action_prompt": "Insert a Cf atom in the line between atoms at indices 11 and 24, and the inserted atom must be 1.91 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3V3Fe2O16\n_chemical_formula_sum \"Li4 Mn3 V3 Fe2 O16\"\n_cell_length_a 5.91454\n_cell_length_b 5.915028330000001\n_cell_length_c 9.61285066\n_cell_angle_alpha 89.11781684\n_cell_angle_beta 88.27540368\n_cell_angle_gamma 60.24362554\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6644740000000002 0.671336 0.105885 1.0000\n Li Li2 1.0 0.9991470000000001 0.009059 0.005495 1.0000\n Li Li3 1.0 0.004581000000000037 0.9872369999999999 0.50464 1.0000\n Li Li4 1.0 0.3341930000000001 0.333146 0.605224 1.0000\n Mn Mn1 1.0 0.830663 0.83338 0.788411 1.0000\n Mn Mn2 1.0 0.6646279999999999 0.164443 0.287044 1.0000\n Mn Mn3 1.0 0.16994400000000012 0.65679 0.284815 1.0000\n V V1 1.0 0.8295310000000001 0.341871 0.785338 1.0000\n V V2 1.0 0.33673 0.839009 0.784111 1.0000\n V V3 1.0 0.17482700000000004 0.159044 0.284866 1.0000\n Fe Fe1 1.0 0.6697190000000001 0.655138 0.508893 1.0000\n Fe Fe2 1.0 0.326661 0.345787 0.010283 1.0000\n O O1 1.0 0.8685490000000002 0.317987 0.401988 1.0000\n O O2 1.0 0.516863 0.517728 0.664552 1.0000\n O O3 1.0 0.663757 0.674887 0.893725 1.0000\n O O4 1.0 0.9967310000000001 0.9973230000000001 0.691527 1.0000\n O O5 1.0 0.998041 0.990708 0.192329 1.0000\n O O6 1.0 0.328641 0.825192 0.393698 1.0000\n O O7 1.0 0.96081 0.503113 0.663563 1.0000\n O O8 1.0 0.501591 0.960368 0.657861 1.0000\n O O9 1.0 0.160804 0.174574 0.895403 1.0000\n O O10 1.0 0.845939 0.825287 0.403133 1.0000\n O O11 1.0 0.452514 0.040128 0.157782 1.0000\n O O12 1.0 0.03460300000000003 0.48963799999999996 0.167152 1.0000\n O O13 1.0 0.336564 0.33442 0.389931 1.0000\n O O14 1.0 0.675062 0.182723 0.902087 1.0000\n O O15 1.0 0.47412 0.486213 0.160707 1.0000\n O O16 1.0 0.18061200000000008 0.683174 0.901722 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3V3Fe2O16Cf\n_chemical_formula_sum \"Li4 Mn3 V3 Fe2 O16 Cf1\"\n_cell_length_a 5.91454\n_cell_length_b 5.915028330000001\n_cell_length_c 9.61285066\n_cell_angle_alpha 89.11781684\n_cell_angle_beta 88.27540368\n_cell_angle_gamma 60.24362554\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6644740000000002 0.671336 0.105885 1.0000\n Li Li2 1.0 0.9991470000000001 0.009059 0.005495 1.0000\n Li Li3 1.0 0.004581000000000037 0.9872369999999999 0.50464 1.0000\n Li Li4 1.0 0.3341930000000001 0.333146 0.605224 1.0000\n Mn Mn1 1.0 0.830663 0.83338 0.788411 1.0000\n Mn Mn2 1.0 0.6646279999999999 0.164443 0.287044 1.0000\n Mn Mn3 1.0 0.16994400000000012 0.65679 0.284815 1.0000\n V V1 1.0 0.8295310000000001 0.341871 0.785338 1.0000\n V V2 1.0 0.33673 0.839009 0.784111 1.0000\n V V3 1.0 0.17482700000000004 0.159044 0.284866 1.0000\n Fe Fe1 1.0 0.6697190000000001 0.655138 0.508893 1.0000\n Fe Fe2 1.0 0.326661 0.345787 0.010283 1.0000\n O O1 1.0 0.8685490000000002 0.317987 0.401988 1.0000\n O O2 1.0 0.516863 0.517728 0.664552 1.0000\n O O3 1.0 0.663757 0.674887 0.893725 1.0000\n O O4 1.0 0.9967310000000001 0.9973230000000001 0.691527 1.0000\n O O5 1.0 0.998041 0.990708 0.192329 1.0000\n O O6 1.0 0.328641 0.825192 0.393698 1.0000\n O O7 1.0 0.96081 0.503113 0.663563 1.0000\n O O8 1.0 0.501591 0.960368 0.657861 1.0000\n O O9 1.0 0.160804 0.174574 0.895403 1.0000\n O O10 1.0 0.845939 0.825287 0.403133 1.0000\n O O11 1.0 0.452514 0.040128 0.157782 1.0000\n O O12 1.0 0.03460300000000003 0.48963799999999996 0.167152 1.0000\n O O13 1.0 0.336564 0.33442 0.389931 1.0000\n O O14 1.0 0.675062 0.182723 0.902087 1.0000\n O O15 1.0 0.47412 0.486213 0.160707 1.0000\n O O16 1.0 0.18061200000000008 0.683174 0.901722 1.0000\n Cf Cf1 1.0 0.33184026899999997 0.339842059 0.208838904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0968cee-d30a-4190-a14a-cc960acf7412", "mp_id": "mp-557500", "action_prompt": "Insert a Mg atom in the line between atoms at indices 7 and 9, and the inserted atom must be 3.36 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiNiP2S6\n_chemical_formula_sum \"Li1 Ni1 P2 S6\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiNiP2S6Mg\n_chemical_formula_sum \"Li1 Ni1 P2 S6 Mg1\"\n_cell_length_a 5.89583925\n_cell_length_b 5.89583925\n_cell_length_c 6.96370041\n_cell_angle_alpha 82.41561003\n_cell_angle_beta 82.41561003\n_cell_angle_gamma 120.34450382000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333321 0.666679 0.0 1.0000\n Ni Ni1 1.0 0.665087 0.334913 0.0 1.0000\n P P1 1.0 0.05297300000000009 0.05430100000000009 0.8377619999999998 1.0000\n P P2 1.0 0.9456989999999998 0.9470269999999998 0.162238 1.0000\n S S1 1.0 0.04463300000000002 0.39621399999999996 0.763939 1.0000\n S S2 1.0 0.4291610000000002 0.10745500000000006 0.7707279999999996 1.0000\n S S3 1.0 0.8925439999999999 0.570839 0.229272 1.0000\n S S4 1.0 0.6037859999999999 0.9553670000000001 0.23606099999999994 1.0000\n S S5 1.0 0.27679799999999993 0.244002 0.235676 1.0000\n S S6 1.0 0.755998 0.7232020000000001 0.764324 1.0000\n Mg Mg1 1.0 0.727686568 0.7663846900000001 0.666067082 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e5735f2-0d11-49d0-a0bc-ad06445c072d", "mp_id": "mp-19489", "action_prompt": "Insert a Ti atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.62 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Co4B20O40\n_chemical_formula_sum \"Sm4 Co4 B20 O40\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Co4B20O40Ti\n_chemical_formula_sum \"Sm4 Co4 B20 O40 Ti1\"\n_cell_length_a 7.654513\n_cell_length_b 8.746298\n_cell_length_c 9.469615910000002\n_cell_angle_alpha 86.99432535\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.31348500000000007 0.31752 0.7375779999999998 1.0000\n Sm Sm2 1.0 0.813485 0.18248 0.762422 1.0000\n Sm Sm3 1.0 0.6865150000000003 0.68248 0.262422 1.0000\n Sm Sm4 1.0 0.186515 0.81752 0.237578 1.0000\n Co Co1 1.0 0.092733 0.9006569999999999 0.626925 1.0000\n Co Co2 1.0 0.592733 0.599343 0.873075 1.0000\n Co Co3 1.0 0.9072670000000004 0.09934300000000001 0.373075 1.0000\n Co Co4 1.0 0.407267 0.400657 0.126925 1.0000\n B B1 1.0 0.577733 0.088218 0.261528 1.0000\n B B2 1.0 0.18621000000000007 0.570414 0.9144429999999999 1.0000\n B B3 1.0 0.68621 0.9295860000000001 0.585557 1.0000\n B B4 1.0 0.81379 0.429586 0.085557 1.0000\n B B5 1.0 0.31379 0.070414 0.4144429999999999 1.0000\n B B6 1.0 0.9041020000000003 0.654453 0.49923999999999996 1.0000\n B B7 1.0 0.404102 0.845547 0.00076 1.0000\n B B8 1.0 0.09589800000000001 0.345547 0.50076 1.0000\n B B9 1.0 0.595898 0.15445299999999998 0.99924 1.0000\n B B10 1.0 0.077733 0.411782 0.23847199999999996 1.0000\n B B11 1.0 0.422267 0.911782 0.738472 1.0000\n B B12 1.0 0.9222670000000003 0.588218 0.761528 1.0000\n B B13 1.0 0.326753 0.515785 0.392841 1.0000\n B B14 1.0 0.826753 0.9842150000000001 0.10715899999999999 1.0000\n B B15 1.0 0.673247 0.48421500000000006 0.607159 1.0000\n B B16 1.0 0.173247 0.015785000000000004 0.8928409999999999 1.0000\n B B17 1.0 0.533103 0.280933 0.447176 1.0000\n B B18 1.0 0.033103 0.219067 0.052824 1.0000\n B B19 1.0 0.466897 0.719067 0.552824 1.0000\n B B20 1.0 0.966897 0.780933 0.9471759999999999 1.0000\n O O1 1.0 0.214968 0.528577 0.263373 1.0000\n O O2 1.0 0.652769 0.500403 0.068324 1.0000\n O O3 1.0 0.15276900000000007 0.999597 0.431676 1.0000\n O O4 1.0 0.347231 0.499597 0.931676 1.0000\n O O5 1.0 0.847231 0.000402999999999999 0.568324 1.0000\n O O6 1.0 0.4552160000000002 0.767178 0.12045399999999999 1.0000\n O O7 1.0 0.955216 0.732822 0.379546 1.0000\n O O8 1.0 0.5447840000000004 0.23282200000000006 0.8795459999999999 1.0000\n O O9 1.0 0.714968 0.9714230000000001 0.236627 1.0000\n O O10 1.0 0.044784 0.267178 0.620454 1.0000\n O O11 1.0 0.285032 0.028577000000000005 0.763373 1.0000\n O O12 1.0 0.785032 0.47142300000000004 0.736627 1.0000\n O O13 1.0 0.533128 0.184152 0.131033 1.0000\n O O14 1.0 0.033128 0.315848 0.368967 1.0000\n O O15 1.0 0.4668720000000002 0.815848 0.8689669999999999 1.0000\n O O16 1.0 0.9668720000000003 0.684152 0.631033 1.0000\n O O17 1.0 0.413303 0.012962999999999997 0.307907 1.0000\n O O18 1.0 0.913303 0.48703700000000005 0.192093 1.0000\n O O19 1.0 0.5866970000000001 0.9870370000000002 0.692093 1.0000\n O O20 1.0 0.086697 0.512963 0.807907 1.0000\n O O21 1.0 0.650027 0.185985 0.36781499999999995 1.0000\n O O22 1.0 0.15002700000000008 0.314015 0.13218499999999997 1.0000\n O O23 1.0 0.34997300000000015 0.814015 0.632185 1.0000\n O O24 1.0 0.8499730000000003 0.685985 0.867815 1.0000\n O O25 1.0 0.47602000000000017 0.41616099999999995 0.35525899999999994 1.0000\n O O26 1.0 0.9760200000000003 0.083839 0.144741 1.0000\n O O27 1.0 0.52398 0.583839 0.644741 1.0000\n O O28 1.0 0.02398 0.9161609999999999 0.855259 1.0000\n O O29 1.0 0.391804 0.672758 0.415236 1.0000\n O O30 1.0 0.891804 0.827242 0.084764 1.0000\n O O31 1.0 0.608196 0.327242 0.584764 1.0000\n O O32 1.0 0.126271 0.687544 0.991971 1.0000\n O O33 1.0 0.2247250000000001 0.457213 0.514864 1.0000\n O O34 1.0 0.7247250000000003 0.04278699999999999 0.9851359999999999 1.0000\n O O35 1.0 0.775275 0.542787 0.48513599999999996 1.0000\n O O36 1.0 0.27527500000000016 0.9572130000000001 0.014863999999999999 1.0000\n O O37 1.0 0.37372900000000014 0.187544 0.491971 1.0000\n O O38 1.0 0.8737290000000003 0.312456 0.008029 1.0000\n O O39 1.0 0.626271 0.812456 0.508029 1.0000\n O O40 1.0 0.108196 0.172758 0.915236 1.0000\n Ti Ti1 1.0 0.7610463900000002 0.38897999999999994 0.555922 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d27b342-369c-40bb-bdfc-0bbca92e043a", "mp_id": "mp-1176082", "action_prompt": "Insert a Mg atom in the line between atoms at indices 22 and 15, and the inserted atom must be 1.31 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 4.99545\n_cell_length_b 5.87316598\n_cell_length_c 10.22400406\n_cell_angle_alpha 89.65759952\n_cell_angle_beta 98.18897752\n_cell_angle_gamma 106.55621967000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006258999999999996 0.253038 0.256876 1.0000\n Li Li2 1.0 0.4915630000000001 0.871374 0.6180900000000001 1.0000\n Li Li3 1.0 0.9856100000000001 0.9964380000000002 0.49667900000000004 1.0000\n Li Li4 1.0 0.49596600000000013 0.621614 0.8706120000000002 1.0000\n Li Li5 1.0 0.996055 0.748825 0.73985 1.0000\n Li Li6 1.0 0.5024340000000003 0.37953500000000007 0.134782 1.0000\n Li Li7 1.0 0.00637300000000002 0.49701600000000007 0.006105000000000001 1.0000\n Li Li8 1.0 0.507418 0.127714 0.3756050000000001 1.0000\n Li Li9 1.0 0.493846 0.624706 0.371766 1.0000\n Mn Mn1 1.0 0.006933000000000001 0.002854 0.004098 1.0000\n Mn Mn2 1.0 0.9998210000000007 0.745385 0.25402800000000003 1.0000\n Co Co1 1.0 0.997966 0.251927 0.741956 1.0000\n Co Co2 1.0 0.5091959999999999 0.8755309999999998 0.12913500000000003 1.0000\n Co Co3 1.0 0.999949 0.498717 0.492694 1.0000\n Co Co4 1.0 0.5033550000000001 0.12481600000000002 0.8767810000000001 1.0000\n Co Co5 1.0 0.49686700000000006 0.38227099999999997 0.614643 1.0000\n O O1 1.0 0.7656150000000003 0.163349 0.066505 1.0000\n O O2 1.0 0.2166610000000001 0.8068220000000002 0.4230940000000001 1.0000\n O O3 1.0 0.7480350000000001 0.922213 0.2968100000000001 1.0000\n O O4 1.0 0.23705900000000002 0.556228 0.68344 1.0000\n O O5 1.0 0.740558 0.664398 0.565863 1.0000\n O O6 1.0 0.25085400000000013 0.286826 0.9381850000000003 1.0000\n O O7 1.0 0.746535 0.408989 0.815687 1.0000\n O O8 1.0 0.24684600000000007 0.039805 0.178329 1.0000\n O O9 1.0 0.236423 0.3209 0.44312 1.0000\n O O10 1.0 0.7613040000000001 0.952451 0.833094 1.0000\n O O11 1.0 0.24336300000000013 0.08163000000000004 0.6900280000000001 1.0000\n O O12 1.0 0.7683800000000001 0.7141570000000002 0.071588 1.0000\n O O13 1.0 0.27163599999999993 0.841375 0.9515360000000002 1.0000\n O O14 1.0 0.769438 0.455699 0.308538 1.0000\n O O15 1.0 0.251762 0.591256 0.184762 1.0000\n O O16 1.0 0.7459180000000004 0.192138 0.565728 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Mg\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Mg1\"\n_cell_length_a 4.99545\n_cell_length_b 5.87316598\n_cell_length_c 10.22400406\n_cell_angle_alpha 89.65759952\n_cell_angle_beta 98.18897752\n_cell_angle_gamma 106.55621967000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006258999999999996 0.253038 0.256876 1.0000\n Li Li2 1.0 0.4915630000000001 0.871374 0.6180900000000001 1.0000\n Li Li3 1.0 0.9856100000000001 0.9964380000000002 0.49667900000000004 1.0000\n Li Li4 1.0 0.49596600000000013 0.621614 0.8706120000000002 1.0000\n Li Li5 1.0 0.996055 0.748825 0.73985 1.0000\n Li Li6 1.0 0.5024340000000003 0.37953500000000007 0.134782 1.0000\n Li Li7 1.0 0.00637300000000002 0.49701600000000007 0.006105000000000001 1.0000\n Li Li8 1.0 0.507418 0.127714 0.3756050000000001 1.0000\n Li Li9 1.0 0.493846 0.624706 0.371766 1.0000\n Mn Mn1 1.0 0.006933000000000001 0.002854 0.004098 1.0000\n Mn Mn2 1.0 0.9998210000000007 0.745385 0.25402800000000003 1.0000\n Co Co1 1.0 0.997966 0.251927 0.741956 1.0000\n Co Co2 1.0 0.5091959999999999 0.8755309999999998 0.12913500000000003 1.0000\n Co Co3 1.0 0.999949 0.498717 0.492694 1.0000\n Co Co4 1.0 0.5033550000000001 0.12481600000000002 0.8767810000000001 1.0000\n Co Co5 1.0 0.49686700000000006 0.38227099999999997 0.614643 1.0000\n O O1 1.0 0.7656150000000003 0.163349 0.066505 1.0000\n O O2 1.0 0.2166610000000001 0.8068220000000002 0.4230940000000001 1.0000\n O O3 1.0 0.7480350000000001 0.922213 0.2968100000000001 1.0000\n O O4 1.0 0.23705900000000002 0.556228 0.68344 1.0000\n O O5 1.0 0.740558 0.664398 0.565863 1.0000\n O O6 1.0 0.25085400000000013 0.286826 0.9381850000000003 1.0000\n O O7 1.0 0.746535 0.408989 0.815687 1.0000\n O O8 1.0 0.24684600000000007 0.039805 0.178329 1.0000\n O O9 1.0 0.236423 0.3209 0.44312 1.0000\n O O10 1.0 0.7613040000000001 0.952451 0.833094 1.0000\n O O11 1.0 0.24336300000000013 0.08163000000000004 0.6900280000000001 1.0000\n O O12 1.0 0.7683800000000001 0.7141570000000002 0.071588 1.0000\n O O13 1.0 0.27163599999999993 0.841375 0.9515360000000002 1.0000\n O O14 1.0 0.769438 0.455699 0.308538 1.0000\n O O15 1.0 0.251762 0.591256 0.184762 1.0000\n O O16 1.0 0.7459180000000004 0.192138 0.565728 1.0000\n Mg Mg1 1.0 0.59923088 0.39322538000000007 0.6970710400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b8a348b-c678-42a7-9f91-bf4ac0c9b2a5", "mp_id": "mp-775339", "action_prompt": "Insert a Ru atom in the line between atoms at indices 31 and 2, and the inserted atom must be 2.84 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Si12O30\n_chemical_formula_sum \"Li4 V2 Si12 O30\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Si12O30Ru\n_chemical_formula_sum \"Li4 V2 Si12 O30 Ru1\"\n_cell_length_a 9.75245569\n_cell_length_b 9.75245569\n_cell_length_c 9.752455690000001\n_cell_angle_alpha 131.77905279000004\n_cell_angle_beta 118.29041556999998\n_cell_angle_gamma 81.94053429999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.745392 0.245392 0.0 1.0000\n Li Li2 1.0 0.745392 0.745392 0.49999999999999994 1.0000\n Li Li3 1.0 0.25460800000000006 0.754608 0.0 1.0000\n Li Li4 1.0 0.254608 0.254608 0.49999999999999994 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.421641 0.148818 0.272824 1.0000\n Si Si2 1.0 0.624006 0.351182 0.272824 1.0000\n Si Si3 1.0 0.318325 0.04177300000000001 0.651332 1.0000\n Si Si4 1.0 0.318325 0.666993 0.276552 1.0000\n Si Si5 1.0 0.10955900000000003 0.8330069999999999 0.651332 1.0000\n Si Si6 1.0 0.109559 0.45822700000000005 0.276552 1.0000\n Si Si7 1.0 0.6816749999999999 0.9582270000000002 0.34866800000000003 1.0000\n Si Si8 1.0 0.6816749999999999 0.3330069999999999 0.7234479999999999 1.0000\n Si Si9 1.0 0.890441 0.16699300000000003 0.34866800000000003 1.0000\n Si Si10 1.0 0.8904409999999998 0.5417729999999998 0.7234479999999999 1.0000\n Si Si11 1.0 0.578359 0.8511820000000001 0.727176 1.0000\n Si Si12 1.0 0.375994 0.648818 0.727176 1.0000\n O O1 1.0 0.542634 0.75 0.792634 1.0000\n O O2 1.0 0.402659 0.568483 0.834176 1.0000\n O O3 1.0 0.765693 0.9315169999999999 0.834176 1.0000\n O O4 1.0 0.27342600000000006 0.8746820000000001 0.39874400000000004 1.0000\n O O5 1.0 0.507454 0.299831 0.535979 1.0000\n O O6 1.0 0.5074540000000001 0.971475 0.207623 1.0000\n O O7 1.0 0.736148 0.200169 0.207623 1.0000\n O O8 1.0 0.736148 0.528525 0.535979 1.0000\n O O9 1.0 0.024062000000000007 0.6253180000000002 0.39874400000000004 1.0000\n O O10 1.0 0.983828 0.250211 0.09026 1.0000\n O O11 1.0 0.983828 0.893569 0.733617 1.0000\n O O12 1.0 0.34004799999999996 0.606431 0.09026 1.0000\n O O13 1.0 0.34004799999999996 0.249789 0.733617 1.0000\n O O14 1.0 0.17879 0.9935310000000002 0.672321 1.0000\n O O15 1.0 0.17879000000000006 0.506469 0.185259 1.0000\n O O16 1.0 0.82121 0.006468999999999997 0.327679 1.0000\n O O17 1.0 0.82121 0.4935310000000001 0.8147410000000002 1.0000\n O O18 1.0 0.016172000000000006 0.10643099999999997 0.266383 1.0000\n O O19 1.0 0.016172000000000058 0.7497890000000001 0.9097400000000001 1.0000\n O O20 1.0 0.6599520000000001 0.3935690000000001 0.9097400000000001 1.0000\n O O21 1.0 0.6599520000000001 0.750211 0.266383 1.0000\n O O22 1.0 0.726574 0.125318 0.601256 1.0000\n O O23 1.0 0.49254600000000004 0.700169 0.464021 1.0000\n O O24 1.0 0.49254600000000004 0.028525000000000036 0.792377 1.0000\n O O25 1.0 0.263852 0.471475 0.464021 1.0000\n O O26 1.0 0.263852 0.799831 0.792377 1.0000\n O O27 1.0 0.975938 0.374682 0.601256 1.0000\n O O28 1.0 0.597341 0.431517 0.165824 1.0000\n O O29 1.0 0.234307 0.06848299999999999 0.165824 1.0000\n O O30 1.0 0.45736600000000005 0.25 0.207366 1.0000\n Ru Ru1 1.0 0.2164715460000001 0.874786269 0.338177463 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96ddc9d9-a96d-4bc2-a3d9-cd76f5a64222", "mp_id": "mp-1112417", "action_prompt": "Insert a Cl atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.32 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2TaAuF6\n_chemical_formula_sum \"K2 Ta1 Au1 F6\"\n_cell_length_a 7.20553407\n_cell_length_b 7.20553407\n_cell_length_c 7.20553407\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000003 0.7499999999999996 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25 0.24999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.4999999999999999 0.49999999999999983 1.0000\n F F1 1.0 0.811132 0.18886799999999998 0.188868 1.0000\n F F2 1.0 0.18886799999999998 0.18886799999999998 0.811132 1.0000\n F F3 1.0 0.18886800000000012 0.8111319999999997 0.811132 1.0000\n F F4 1.0 0.18886800000000012 0.8111319999999997 0.188868 1.0000\n F F5 1.0 0.8111320000000001 0.18886799999999998 0.811132 1.0000\n F F6 1.0 0.811132 0.8111319999999997 0.188868 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2TaAuF6Cl\n_chemical_formula_sum \"K2 Ta1 Au1 F6 Cl1\"\n_cell_length_a 7.20553407\n_cell_length_b 7.20553407\n_cell_length_c 7.20553407\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000003 0.7499999999999996 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25 0.24999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.4999999999999999 0.49999999999999983 1.0000\n F F1 1.0 0.811132 0.18886799999999998 0.188868 1.0000\n F F2 1.0 0.18886799999999998 0.18886799999999998 0.811132 1.0000\n F F3 1.0 0.18886800000000012 0.8111319999999997 0.811132 1.0000\n F F4 1.0 0.18886800000000012 0.8111319999999997 0.188868 1.0000\n F F5 1.0 0.8111320000000001 0.18886799999999998 0.811132 1.0000\n F F6 1.0 0.811132 0.8111319999999997 0.188868 1.0000\n Cl Cl1 1.0 0.37243588000000005 0.8111319999999997 0.188868 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa522d68-a1af-44e1-bcf8-6906620212d2", "mp_id": "mp-25285", "action_prompt": "Insert a Rn atom in the line between atoms at indices 1 and 13, and the inserted atom must be 3.35 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Ni2O12\n_chemical_formula_sum \"Mn4 Ni2 O12\"\n_cell_length_a 5.01128075\n_cell_length_b 5.01128075\n_cell_length_c 10.013213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.047743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333386 0.666614 0.0 1.0000\n Mn Mn2 1.0 0.16661399999999998 0.833386 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.666614 0.333386 0.0 1.0000\n Mn Mn4 1.0 0.8333859999999998 0.166614 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.500182 0.172558 0.5955460000000001 1.0000\n O O2 1.0 0.4998179999999999 0.827442 0.4044539999999999 1.0000\n O O3 1.0 0.999818 0.327442 0.095546 1.0000\n O O4 1.0 0.672558 0.00018200000000000003 0.904454 1.0000\n O O5 1.0 0.327561 0.327561 0.9045420000000001 1.0000\n O O6 1.0 0.172439 0.172439 0.40454200000000007 1.0000\n O O7 1.0 0.1725579999999999 0.500182 0.5955460000000001 1.0000\n O O8 1.0 0.827442 0.49981800000000004 0.4044539999999999 1.0000\n O O9 1.0 0.3274419999999999 0.9998180000000001 0.095546 1.0000\n O O10 1.0 0.672439 0.672439 0.095458 1.0000\n O O11 1.0 0.827561 0.827561 0.595458 1.0000\n O O12 1.0 0.00018199999999997754 0.672558 0.904454 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Ni2O12Rn\n_chemical_formula_sum \"Mn4 Ni2 O12 Rn1\"\n_cell_length_a 5.01128075\n_cell_length_b 5.01128075\n_cell_length_c 10.013213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.047743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333386 0.666614 0.0 1.0000\n Mn Mn2 1.0 0.16661399999999998 0.833386 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.666614 0.333386 0.0 1.0000\n Mn Mn4 1.0 0.8333859999999998 0.166614 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.500182 0.172558 0.5955460000000001 1.0000\n O O2 1.0 0.4998179999999999 0.827442 0.4044539999999999 1.0000\n O O3 1.0 0.999818 0.327442 0.095546 1.0000\n O O4 1.0 0.672558 0.00018200000000000003 0.904454 1.0000\n O O5 1.0 0.327561 0.327561 0.9045420000000001 1.0000\n O O6 1.0 0.172439 0.172439 0.40454200000000007 1.0000\n O O7 1.0 0.1725579999999999 0.500182 0.5955460000000001 1.0000\n O O8 1.0 0.827442 0.49981800000000004 0.4044539999999999 1.0000\n O O9 1.0 0.3274419999999999 0.9998180000000001 0.095546 1.0000\n O O10 1.0 0.672439 0.672439 0.095458 1.0000\n O O11 1.0 0.827561 0.827561 0.595458 1.0000\n O O12 1.0 0.00018199999999997754 0.672558 0.904454 1.0000\n Rn Rn1 1.0 0.6595916880000001 0.584544272 0.42872268399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "249da3c4-2fa6-41ed-8546-e6b9be1ba388", "mp_id": "mp-2227842", "action_prompt": "Insert a La atom in the line between atoms at indices 11 and 12, and the inserted atom must be 2.12 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgBi4O8\n_chemical_formula_sum \"Mg1 Bi4 O8\"\n_cell_length_a 5.62608818\n_cell_length_b 7.93709688\n_cell_length_c 7.528547720000001\n_cell_angle_alpha 65.96628476\n_cell_angle_beta 55.84103581000001\n_cell_angle_gamma 52.855121849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18605775 0.054131530000000004 0.00686035 1.0000\n Bi Bi1 1.0 0.4436123199999999 0.25379603 0.16199716 1.0000\n Bi Bi2 1.0 0.8055786000000001 0.02462150000000002 0.5646887499999999 1.0000\n Bi Bi3 1.0 0.65002173 0.58036079 0.17292052 1.0000\n Bi Bi4 1.0 0.6180102800000001 0.58543222 0.6756975199999998 1.0000\n O O1 1.0 0.31490063000000007 0.43561316 0.37338843999999993 1.0000\n O O2 1.0 0.2246572400000001 0.51895167 0.9564637999999999 1.0000\n O O3 1.0 0.30926426999999995 0.7725397 0.4855559 1.0000\n O O4 1.0 0.9364678900000001 0.31201656000000005 0.3537414099999999 1.0000\n O O5 1.0 0.5019586 0.8502715300000001 0.78684694 1.0000\n O O6 1.0 0.8399847100000002 0.33707773999999996 0.94611653 1.0000\n O O7 1.0 0.8409487899999998 0.9912071000000001 0.27303695 1.0000\n O O8 1.0 0.5561292100000002 0.03986048 0.99856475 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgBi4O8La\n_chemical_formula_sum \"Mg1 Bi4 O8 La1\"\n_cell_length_a 5.62608818\n_cell_length_b 7.93709688\n_cell_length_c 7.528547720000001\n_cell_angle_alpha 65.96628476\n_cell_angle_beta 55.84103581000001\n_cell_angle_gamma 52.855121849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18605775 0.054131530000000004 0.00686035 1.0000\n Bi Bi1 1.0 0.4436123199999999 0.25379603 0.16199716 1.0000\n Bi Bi2 1.0 0.8055786000000001 0.02462150000000002 0.5646887499999999 1.0000\n Bi Bi3 1.0 0.65002173 0.58036079 0.17292052 1.0000\n Bi Bi4 1.0 0.6180102800000001 0.58543222 0.6756975199999998 1.0000\n O O1 1.0 0.31490063000000007 0.43561316 0.37338843999999993 1.0000\n O O2 1.0 0.2246572400000001 0.51895167 0.9564637999999999 1.0000\n O O3 1.0 0.30926426999999995 0.7725397 0.4855559 1.0000\n O O4 1.0 0.9364678900000001 0.31201656000000005 0.3537414099999999 1.0000\n O O5 1.0 0.5019586 0.8502715300000001 0.78684694 1.0000\n O O6 1.0 0.8399847100000002 0.33707773999999996 0.94611653 1.0000\n O O7 1.0 0.8409487899999998 0.9912071000000001 0.27303695 1.0000\n O O8 1.0 0.5561292100000002 0.03986048 0.99856475 1.0000\n La La1 1.0 0.76347786424 0.73244081936 0.47038051160000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa05d95a-dc3e-4381-bfb8-2419a3b78910", "mp_id": "mp-558636", "action_prompt": "Insert a He atom in the line between atoms at indices 6 and 4, and the inserted atom must be 1.22 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al4O8\n_chemical_formula_sum \"Ca2 Al4 O8\"\n_cell_length_a 3.75689449\n_cell_length_b 5.56036099\n_cell_length_c 7.059453099999999\n_cell_angle_alpha 78.76788928\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999997 0.7315143399999999 0.57185204 1.0000\n Ca Ca2 1.0 0.25 0.2684856599999999 0.4281479600000001 1.0000\n Al Al1 1.0 0.7499999999999997 0.84707318 0.12858068 1.0000\n Al Al2 1.0 0.25 0.15292681999999996 0.87141932 1.0000\n Al Al3 1.0 0.7499999999999997 0.34483313 0.11215345 1.0000\n Al Al4 1.0 0.25 0.6551668700000001 0.88784655 1.0000\n O O1 1.0 0.25 0.94191337 0.6940941700000001 1.0000\n O O2 1.0 0.25 0.8582241899999998 0.07140264 1.0000\n O O3 1.0 0.25 0.45641943999999995 0.69772176 1.0000\n O O4 1.0 0.7499999999999997 0.6431379599999998 0.9258391200000001 1.0000\n O O5 1.0 0.7499999999999997 0.54358056 0.30227824 1.0000\n O O6 1.0 0.7499999999999997 0.14177581 0.92859736 1.0000\n O O7 1.0 0.25 0.35686204 0.07416088 1.0000\n O O8 1.0 0.7499999999999997 0.05808663 0.30590583 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al4O8He\n_chemical_formula_sum \"Ca2 Al4 O8 He1\"\n_cell_length_a 3.75689449\n_cell_length_b 5.56036099\n_cell_length_c 7.059453099999999\n_cell_angle_alpha 78.76788928\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999997 0.7315143399999999 0.57185204 1.0000\n Ca Ca2 1.0 0.25 0.2684856599999999 0.4281479600000001 1.0000\n Al Al1 1.0 0.7499999999999997 0.84707318 0.12858068 1.0000\n Al Al2 1.0 0.25 0.15292681999999996 0.87141932 1.0000\n Al Al3 1.0 0.7499999999999997 0.34483313 0.11215345 1.0000\n Al Al4 1.0 0.25 0.6551668700000001 0.88784655 1.0000\n O O1 1.0 0.25 0.94191337 0.6940941700000001 1.0000\n O O2 1.0 0.25 0.8582241899999998 0.07140264 1.0000\n O O3 1.0 0.25 0.45641943999999995 0.69772176 1.0000\n O O4 1.0 0.7499999999999997 0.6431379599999998 0.9258391200000001 1.0000\n O O5 1.0 0.7499999999999997 0.54358056 0.30227824 1.0000\n O O6 1.0 0.7499999999999997 0.14177581 0.92859736 1.0000\n O O7 1.0 0.25 0.35686204 0.07416088 1.0000\n O O8 1.0 0.7499999999999997 0.05808663 0.30590583 1.0000\n He He1 1.0 0.3509999999999999 0.8213031615199999 0.5765421445600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "143b0905-447b-479f-beeb-45f6dedcfffb", "mp_id": "mp-570684", "action_prompt": "Insert a Li atom in the line between atoms at indices 4 and 5, and the inserted atom must be 0.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Os8\n_chemical_formula_sum \"Zr4 Os8\"\n_cell_length_a 5.2087459\n_cell_length_b 5.20874741\n_cell_length_c 8.58838303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000971999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.333333 0.6666669999999999 0.06685797 1.0000\n Zr Zr2 1.0 0.333333 0.6666669999999999 0.43314203 1.0000\n Zr Zr3 1.0 0.666667 0.333333 0.56685797 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.93314203 1.0000\n Os Os1 1.0 0.17244280000000003 0.3448856 0.75 1.0000\n Os Os2 1.0 0.17244280000000015 0.8275572 0.75 1.0000\n Os Os3 1.0 0.34488560000000007 0.1724428 0.25 1.0000\n Os Os4 1.0 0.8275572 0.6551144 0.25 1.0000\n Os Os5 1.0 0.0 0.0 0.0 1.0000\n Os Os6 1.0 0.6551144000000002 0.8275572 0.75 1.0000\n Os Os7 1.0 0.8275572 0.1724428 0.25 1.0000\n Os Os8 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Os8Li\n_chemical_formula_sum \"Zr4 Os8 Li1\"\n_cell_length_a 5.2087459\n_cell_length_b 5.20874741\n_cell_length_c 8.58838303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000971999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.333333 0.6666669999999999 0.06685797 1.0000\n Zr Zr2 1.0 0.333333 0.6666669999999999 0.43314203 1.0000\n Zr Zr3 1.0 0.666667 0.333333 0.56685797 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.93314203 1.0000\n Os Os1 1.0 0.17244280000000003 0.3448856 0.75 1.0000\n Os Os2 1.0 0.17244280000000015 0.8275572 0.75 1.0000\n Os Os3 1.0 0.34488560000000007 0.1724428 0.25 1.0000\n Os Os4 1.0 0.8275572 0.6551144 0.25 1.0000\n Os Os5 1.0 0.0 0.0 0.0 1.0000\n Os Os6 1.0 0.6551144000000002 0.8275572 0.75 1.0000\n Os Os7 1.0 0.8275572 0.1724428 0.25 1.0000\n Os Os8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li1 1.0 0.17244280000000006 0.3989448192 0.75 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a79aa0d-c8a5-4d8f-b574-f67506c8a8cb", "mp_id": "mp-18245", "action_prompt": "Insert a P atom in the line between atoms at indices 25 and 1, and the inserted atom must be 3.93 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Co4P4O16\n_chemical_formula_sum \"Na4 Co4 P4 O16\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Co4P4O16P\n_chemical_formula_sum \"Na4 Co4 P5 O16\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n P P5 1.0 0.44249014 0.3270348919999999 0.546151208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "820fa754-dfbc-4dba-8719-19b2030b7e34", "mp_id": "mp-571569", "action_prompt": "Insert a Nb atom in the line between atoms at indices 22 and 11, and the inserted atom must be 7.12 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd9I18\n_chemical_formula_sum \"Cd9 I18\"\n_cell_length_a 4.28636008\n_cell_length_b 4.28635996\n_cell_length_c 64.37281574\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.666667 0.333333 0.5831455800000004 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.36161072000000016 1.0000\n Cd Cd3 1.0 0.0 0.0 0.47211347000000015 1.0000\n Cd Cd4 1.0 0.0 0.0 0.91603571 1.0000\n Cd Cd5 1.0 0.666667 0.333333 0.02829749 1.0000\n Cd Cd6 1.0 0.0 0.0 0.13938888000000008 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.69386453 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8049193500000004 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.25070037 1.0000\n I I1 1.0 0.0 0.0 0.55638661 1.0000\n I I2 1.0 0.333333 0.666667 0.72059003 1.0000\n I I3 1.0 0.0 0.0 0.22386741 1.0000\n I I4 1.0 0.333333 0.666667 0.27751813000000014 1.0000\n I I5 1.0 0.0 0.0 0.66700463 1.0000\n I I6 1.0 0.333333 0.666667 0.05501449 1.0000\n I I7 1.0 0.333333 0.666667 0.60992768 1.0000\n I I8 1.0 0.666667 0.333333 0.8891934700000004 1.0000\n I I9 1.0 0.333333 0.666667 0.9428102900000004 1.0000\n I I10 1.0 0.666667 0.333333 0.11271708 1.0000\n I I11 1.0 0.0 0.0 0.00160441 1.0000\n I I12 1.0 0.666667 0.333333 0.44528281000000014 1.0000\n I I13 1.0 0.333333 0.666667 0.16609868 1.0000\n I I14 1.0 0.666667 0.333333 0.77808349 1.0000\n I I15 1.0 0.333333 0.666667 0.3882700900000002 1.0000\n I I16 1.0 0.0 0.0 0.3349375 1.0000\n I I17 1.0 0.333333 0.666667 0.83169703 1.0000\n I I18 1.0 0.333333 0.666667 0.49891909 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd9I18Nb\n_chemical_formula_sum \"Cd9 I18 Nb1\"\n_cell_length_a 4.28636008\n_cell_length_b 4.28635996\n_cell_length_c 64.37281574\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.666667 0.333333 0.5831455800000004 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.36161072000000016 1.0000\n Cd Cd3 1.0 0.0 0.0 0.47211347000000015 1.0000\n Cd Cd4 1.0 0.0 0.0 0.91603571 1.0000\n Cd Cd5 1.0 0.666667 0.333333 0.02829749 1.0000\n Cd Cd6 1.0 0.0 0.0 0.13938888000000008 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.69386453 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8049193500000004 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.25070037 1.0000\n I I1 1.0 0.0 0.0 0.55638661 1.0000\n I I2 1.0 0.333333 0.666667 0.72059003 1.0000\n I I3 1.0 0.0 0.0 0.22386741 1.0000\n I I4 1.0 0.333333 0.666667 0.27751813000000014 1.0000\n I I5 1.0 0.0 0.0 0.66700463 1.0000\n I I6 1.0 0.333333 0.666667 0.05501449 1.0000\n I I7 1.0 0.333333 0.666667 0.60992768 1.0000\n I I8 1.0 0.666667 0.333333 0.8891934700000004 1.0000\n I I9 1.0 0.333333 0.666667 0.9428102900000004 1.0000\n I I10 1.0 0.666667 0.333333 0.11271708 1.0000\n I I11 1.0 0.0 0.0 0.00160441 1.0000\n I I12 1.0 0.666667 0.333333 0.44528281000000014 1.0000\n I I13 1.0 0.333333 0.666667 0.16609868 1.0000\n I I14 1.0 0.666667 0.333333 0.77808349 1.0000\n I I15 1.0 0.333333 0.666667 0.3882700900000002 1.0000\n I I16 1.0 0.0 0.0 0.3349375 1.0000\n I I17 1.0 0.333333 0.666667 0.83169703 1.0000\n I I18 1.0 0.333333 0.666667 0.49891909 1.0000\n Nb Nb1 1.0 0.5340002669999999 0.266999733 0.66779449008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28f1d45e-eb31-4977-9ff1-9216cbe776dd", "mp_id": "mp-759145", "action_prompt": "Insert a Cl atom in the line between atoms at indices 24 and 55, and the inserted atom must be 1.47 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Co12Si12O48\n_chemical_formula_sum \"Li12 Co12 Si12 O48\"\n_cell_length_a 8.025713\n_cell_length_b 8.653149\n_cell_length_c 17.3381364\n_cell_angle_alpha 60.657230430000006\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.993275 0.264486 0.940096 1.0000\n Li Li2 1.0 0.008588 0.6385409999999999 0.586493 1.0000\n Li Li3 1.0 0.8489040000000003 0.0041400000000000785 0.24582199999999993 1.0000\n Li Li4 1.0 0.348904 0.9958599999999999 0.254178 1.0000\n Li Li5 1.0 0.508588 0.36145900000000003 0.913507 1.0000\n Li Li6 1.0 0.4932750000000002 0.7355140000000001 0.559904 1.0000\n Li Li7 1.0 0.506725 0.264486 0.440096 1.0000\n Li Li8 1.0 0.491412 0.638541 0.086493 1.0000\n Li Li9 1.0 0.651096 0.004140000000000027 0.745822 1.0000\n Li Li10 1.0 0.151096 0.9958599999999999 0.754178 1.0000\n Li Li11 1.0 0.991412 0.3614590000000001 0.41350699999999985 1.0000\n Li Li12 1.0 0.006725 0.735514 0.059904 1.0000\n Co Co1 1.0 0.660442 0.6463289999999999 0.404253 1.0000\n Co Co2 1.0 0.832512 0.3109830000000001 0.769124 1.0000\n Co Co3 1.0 0.662524 0.029945000000000013 0.07615399999999999 1.0000\n Co Co4 1.0 0.162524 0.970055 0.42384599999999983 1.0000\n Co Co5 1.0 0.332512 0.689017 0.730876 1.0000\n Co Co6 1.0 0.160442 0.353671 0.095747 1.0000\n Co Co7 1.0 0.839558 0.6463290000000002 0.9042529999999996 1.0000\n Co Co8 1.0 0.667488 0.31098300000000006 0.269124 1.0000\n Co Co9 1.0 0.837476 0.02994500000000014 0.5761539999999998 1.0000\n Co Co10 1.0 0.337476 0.9700550000000002 0.9238459999999996 1.0000\n Co Co11 1.0 0.167488 0.689017 0.230876 1.0000\n Co Co12 1.0 0.339558 0.3536710000000001 0.595747 1.0000\n Si Si1 1.0 0.26509 0.6355179999999998 0.409411 1.0000\n Si Si2 1.0 0.219465 0.30836300000000044 0.7749759999999997 1.0000\n Si Si3 1.0 0.271051 0.041786 0.07258 1.0000\n Si Si4 1.0 0.771051 0.9582140000000001 0.42742 1.0000\n Si Si5 1.0 0.719465 0.6916370000000003 0.7250239999999997 1.0000\n Si Si6 1.0 0.76509 0.364482 0.090589 1.0000\n Si Si7 1.0 0.23491 0.6355180000000005 0.9094109999999996 1.0000\n Si Si8 1.0 0.280535 0.308363 0.274976 1.0000\n Si Si9 1.0 0.228949 0.04178599999999995 0.57258 1.0000\n Si Si10 1.0 0.728949 0.9582139999999999 0.92742 1.0000\n Si Si11 1.0 0.780535 0.691637 0.225024 1.0000\n Si Si12 1.0 0.73491 0.3644819999999999 0.590589 1.0000\n O O1 1.0 0.550769 0.431849 0.60468 1.0000\n O O2 1.0 0.869281 0.41758300000000004 0.645822 1.0000\n O O3 1.0 0.784852 0.07580999999999988 0.974806 1.0000\n O O4 1.0 0.038663 0.25365999999999994 0.826511 1.0000\n O O5 1.0 0.358984 0.21775100000000006 0.855079 1.0000\n O O6 1.0 0.757492 0.776014 0.291512 1.0000\n O O7 1.0 0.215023 0.5445630000000001 0.514937 1.0000\n O O8 1.0 0.276574 0.907872 0.180442 1.0000\n O O9 1.0 0.45469 0.136432 0.037416 1.0000\n O O10 1.0 0.229774 0.523487 0.710918 1.0000\n O O11 1.0 0.262275 0.8527799999999999 0.368924 1.0000\n O O12 1.0 0.135293 0.201805 0.046607 1.0000\n O O13 1.0 0.635293 0.7981950000000002 0.4533929999999998 1.0000\n O O14 1.0 0.7622750000000004 0.14722000000000002 0.131076 1.0000\n O O15 1.0 0.729774 0.4765130000000001 0.789082 1.0000\n O O16 1.0 0.95469 0.863568 0.462584 1.0000\n O O17 1.0 0.776574 0.09212800000000024 0.31955799999999984 1.0000\n O O18 1.0 0.715023 0.45543700000000004 0.985063 1.0000\n O O19 1.0 0.858984 0.7822489999999999 0.644921 1.0000\n O O20 1.0 0.257492 0.223986 0.208488 1.0000\n O O21 1.0 0.538663 0.7463400000000003 0.6734889999999998 1.0000\n O O22 1.0 0.284852 0.9241900000000001 0.525194 1.0000\n O O23 1.0 0.369281 0.5824170000000002 0.8541779999999999 1.0000\n O O24 1.0 0.05076900000000002 0.568151 0.89532 1.0000\n O O25 1.0 0.9492310000000004 0.431849 0.10468 1.0000\n O O26 1.0 0.630719 0.41758300000000004 0.14582199999999992 1.0000\n O O27 1.0 0.715148 0.07581000000000009 0.474806 1.0000\n O O28 1.0 0.461337 0.25366 0.326511 1.0000\n O O29 1.0 0.742508 0.7760140000000003 0.7915119999999997 1.0000\n O O30 1.0 0.141016 0.21775100000000014 0.3550789999999998 1.0000\n O O31 1.0 0.284977 0.5445630000000001 0.014936999999999995 1.0000\n O O32 1.0 0.223426 0.9078720000000001 0.6804419999999998 1.0000\n O O33 1.0 0.04531 0.136432 0.537416 1.0000\n O O34 1.0 0.270226 0.523487 0.210918 1.0000\n O O35 1.0 0.237725 0.85278 0.868924 1.0000\n O O36 1.0 0.364707 0.20180500000000032 0.5466069999999996 1.0000\n O O37 1.0 0.864707 0.7981950000000002 0.9533929999999997 1.0000\n O O38 1.0 0.737725 0.14722000000000013 0.6310759999999999 1.0000\n O O39 1.0 0.770226 0.4765130000000001 0.289082 1.0000\n O O40 1.0 0.54531 0.8635680000000001 0.9625839999999998 1.0000\n O O41 1.0 0.723426 0.09212800000000039 0.8195579999999997 1.0000\n O O42 1.0 0.7849770000000004 0.45543699999999987 0.485063 1.0000\n O O43 1.0 0.242508 0.22398600000000016 0.7084879999999998 1.0000\n O O44 1.0 0.641016 0.782249 0.144921 1.0000\n O O45 1.0 0.9613370000000003 0.7463399999999998 0.173489 1.0000\n O O46 1.0 0.215148 0.92419 0.025194 1.0000\n O O47 1.0 0.130719 0.582417 0.354178 1.0000\n O O48 1.0 0.449231 0.5681510000000002 0.39532 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Co12Si12O48Cl\n_chemical_formula_sum \"Li12 Co12 Si12 O48 Cl1\"\n_cell_length_a 8.025713\n_cell_length_b 8.653149\n_cell_length_c 17.3381364\n_cell_angle_alpha 60.657230430000006\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.993275 0.264486 0.940096 1.0000\n Li Li2 1.0 0.008588 0.6385409999999999 0.586493 1.0000\n Li Li3 1.0 0.8489040000000003 0.0041400000000000785 0.24582199999999993 1.0000\n Li Li4 1.0 0.348904 0.9958599999999999 0.254178 1.0000\n Li Li5 1.0 0.508588 0.36145900000000003 0.913507 1.0000\n Li Li6 1.0 0.4932750000000002 0.7355140000000001 0.559904 1.0000\n Li Li7 1.0 0.506725 0.264486 0.440096 1.0000\n Li Li8 1.0 0.491412 0.638541 0.086493 1.0000\n Li Li9 1.0 0.651096 0.004140000000000027 0.745822 1.0000\n Li Li10 1.0 0.151096 0.9958599999999999 0.754178 1.0000\n Li Li11 1.0 0.991412 0.3614590000000001 0.41350699999999985 1.0000\n Li Li12 1.0 0.006725 0.735514 0.059904 1.0000\n Co Co1 1.0 0.660442 0.6463289999999999 0.404253 1.0000\n Co Co2 1.0 0.832512 0.3109830000000001 0.769124 1.0000\n Co Co3 1.0 0.662524 0.029945000000000013 0.07615399999999999 1.0000\n Co Co4 1.0 0.162524 0.970055 0.42384599999999983 1.0000\n Co Co5 1.0 0.332512 0.689017 0.730876 1.0000\n Co Co6 1.0 0.160442 0.353671 0.095747 1.0000\n Co Co7 1.0 0.839558 0.6463290000000002 0.9042529999999996 1.0000\n Co Co8 1.0 0.667488 0.31098300000000006 0.269124 1.0000\n Co Co9 1.0 0.837476 0.02994500000000014 0.5761539999999998 1.0000\n Co Co10 1.0 0.337476 0.9700550000000002 0.9238459999999996 1.0000\n Co Co11 1.0 0.167488 0.689017 0.230876 1.0000\n Co Co12 1.0 0.339558 0.3536710000000001 0.595747 1.0000\n Si Si1 1.0 0.26509 0.6355179999999998 0.409411 1.0000\n Si Si2 1.0 0.219465 0.30836300000000044 0.7749759999999997 1.0000\n Si Si3 1.0 0.271051 0.041786 0.07258 1.0000\n Si Si4 1.0 0.771051 0.9582140000000001 0.42742 1.0000\n Si Si5 1.0 0.719465 0.6916370000000003 0.7250239999999997 1.0000\n Si Si6 1.0 0.76509 0.364482 0.090589 1.0000\n Si Si7 1.0 0.23491 0.6355180000000005 0.9094109999999996 1.0000\n Si Si8 1.0 0.280535 0.308363 0.274976 1.0000\n Si Si9 1.0 0.228949 0.04178599999999995 0.57258 1.0000\n Si Si10 1.0 0.728949 0.9582139999999999 0.92742 1.0000\n Si Si11 1.0 0.780535 0.691637 0.225024 1.0000\n Si Si12 1.0 0.73491 0.3644819999999999 0.590589 1.0000\n O O1 1.0 0.550769 0.431849 0.60468 1.0000\n O O2 1.0 0.869281 0.41758300000000004 0.645822 1.0000\n O O3 1.0 0.784852 0.07580999999999988 0.974806 1.0000\n O O4 1.0 0.038663 0.25365999999999994 0.826511 1.0000\n O O5 1.0 0.358984 0.21775100000000006 0.855079 1.0000\n O O6 1.0 0.757492 0.776014 0.291512 1.0000\n O O7 1.0 0.215023 0.5445630000000001 0.514937 1.0000\n O O8 1.0 0.276574 0.907872 0.180442 1.0000\n O O9 1.0 0.45469 0.136432 0.037416 1.0000\n O O10 1.0 0.229774 0.523487 0.710918 1.0000\n O O11 1.0 0.262275 0.8527799999999999 0.368924 1.0000\n O O12 1.0 0.135293 0.201805 0.046607 1.0000\n O O13 1.0 0.635293 0.7981950000000002 0.4533929999999998 1.0000\n O O14 1.0 0.7622750000000004 0.14722000000000002 0.131076 1.0000\n O O15 1.0 0.729774 0.4765130000000001 0.789082 1.0000\n O O16 1.0 0.95469 0.863568 0.462584 1.0000\n O O17 1.0 0.776574 0.09212800000000024 0.31955799999999984 1.0000\n O O18 1.0 0.715023 0.45543700000000004 0.985063 1.0000\n O O19 1.0 0.858984 0.7822489999999999 0.644921 1.0000\n O O20 1.0 0.257492 0.223986 0.208488 1.0000\n O O21 1.0 0.538663 0.7463400000000003 0.6734889999999998 1.0000\n O O22 1.0 0.284852 0.9241900000000001 0.525194 1.0000\n O O23 1.0 0.369281 0.5824170000000002 0.8541779999999999 1.0000\n O O24 1.0 0.05076900000000002 0.568151 0.89532 1.0000\n O O25 1.0 0.9492310000000004 0.431849 0.10468 1.0000\n O O26 1.0 0.630719 0.41758300000000004 0.14582199999999992 1.0000\n O O27 1.0 0.715148 0.07581000000000009 0.474806 1.0000\n O O28 1.0 0.461337 0.25366 0.326511 1.0000\n O O29 1.0 0.742508 0.7760140000000003 0.7915119999999997 1.0000\n O O30 1.0 0.141016 0.21775100000000014 0.3550789999999998 1.0000\n O O31 1.0 0.284977 0.5445630000000001 0.014936999999999995 1.0000\n O O32 1.0 0.223426 0.9078720000000001 0.6804419999999998 1.0000\n O O33 1.0 0.04531 0.136432 0.537416 1.0000\n O O34 1.0 0.270226 0.523487 0.210918 1.0000\n O O35 1.0 0.237725 0.85278 0.868924 1.0000\n O O36 1.0 0.364707 0.20180500000000032 0.5466069999999996 1.0000\n O O37 1.0 0.864707 0.7981950000000002 0.9533929999999997 1.0000\n O O38 1.0 0.737725 0.14722000000000013 0.6310759999999999 1.0000\n O O39 1.0 0.770226 0.4765130000000001 0.289082 1.0000\n O O40 1.0 0.54531 0.8635680000000001 0.9625839999999998 1.0000\n O O41 1.0 0.723426 0.09212800000000039 0.8195579999999997 1.0000\n O O42 1.0 0.7849770000000004 0.45543699999999987 0.485063 1.0000\n O O43 1.0 0.242508 0.22398600000000016 0.7084879999999998 1.0000\n O O44 1.0 0.641016 0.782249 0.144921 1.0000\n O O45 1.0 0.9613370000000003 0.7463399999999998 0.173489 1.0000\n O O46 1.0 0.215148 0.92419 0.025194 1.0000\n O O47 1.0 0.130719 0.582417 0.354178 1.0000\n O O48 1.0 0.449231 0.5681510000000002 0.39532 1.0000\n Cl Cl1 1.0 0.263251284 0.5359272559999998 0.360787634 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e80fa0ae-22d5-4afe-8470-2307553b83c6", "mp_id": "mp-1224658", "action_prompt": "Insert a B atom in the line between atoms at indices 18 and 6, and the inserted atom must be 1.75 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Fe34C2\n_chemical_formula_sum \"Ho4 Fe34 C2\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Fe34C2B\n_chemical_formula_sum \"Ho4 Fe34 C2 B1\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n B B1 1.0 0.80321464 0.48022485600000003 0.330829064 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48f22914-9187-477b-8c4a-158114fa567e", "mp_id": "mp-1228355", "action_prompt": "Insert a Dy atom in the line between atoms at indices 3 and 25, and the inserted atom must be 3.53 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Sn2Ge4S16Br4\n_chemical_formula_sum \"Ba8 Sn2 Ge4 S16 Br4\"\n_cell_length_a 9.107169\n_cell_length_b 9.29278\n_cell_length_c 12.108653\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.886345 0.741335 0.08204 1.0000\n Ba Ba2 1.0 0.602221 0.25545 0.572676 1.0000\n Ba Ba3 1.0 0.102221 0.24455 0.427324 1.0000\n Ba Ba4 1.0 0.386345 0.758665 0.91796 1.0000\n Ba Ba5 1.0 0.102221 0.75545 0.427324 1.0000\n Ba Ba6 1.0 0.386345 0.241335 0.91796 1.0000\n Ba Ba7 1.0 0.886345 0.258665 0.08204 1.0000\n Ba Ba8 1.0 0.602221 0.7445499999999999 0.572676 1.0000\n Sn Sn1 1.0 0.022795 0.4999999999999999 0.732013 1.0000\n Sn Sn2 1.0 0.522795 0.0 0.267987 1.0000\n Ge Ge1 1.0 0.693913 0.4999999999999999 0.8497799999999999 1.0000\n Ge Ge2 1.0 0.799028 0.4999999999999999 0.33993 1.0000\n Ge Ge3 1.0 0.299028 0.0 0.66007 1.0000\n Ge Ge4 1.0 0.193913 0.0 0.15022 1.0000\n S S1 1.0 0.829872 0.692568 0.8068450000000001 1.0000\n S S2 1.0 0.702155 0.285622 0.312564 1.0000\n S S3 1.0 0.202155 0.214378 0.687436 1.0000\n S S4 1.0 0.329872 0.807432 0.193155 1.0000\n S S5 1.0 0.202155 0.785622 0.687436 1.0000\n S S6 1.0 0.329872 0.192568 0.193155 1.0000\n S S7 1.0 0.829872 0.307432 0.8068450000000001 1.0000\n S S8 1.0 0.702155 0.714378 0.312564 1.0000\n S S9 1.0 0.630729 0.4999999999999999 0.027032 1.0000\n S S10 1.0 0.862397 0.4999999999999999 0.526135 1.0000\n S S11 1.0 0.362397 0.0 0.4738649999999999 1.0000\n S S12 1.0 0.130729 0.0 0.972968 1.0000\n S S13 1.0 0.9896880000000001 0.0 0.249441 1.0000\n S S14 1.0 0.513821 0.0 0.750707 1.0000\n S S15 1.0 0.013820999999999998 0.4999999999999999 0.24929299999999996 1.0000\n S S16 1.0 0.48968799999999996 0.4999999999999999 0.750559 1.0000\n Br Br1 1.0 0.14378 0.4999999999999999 0.973221 1.0000\n Br Br2 1.0 0.357362 0.4999999999999999 0.46347399999999994 1.0000\n Br Br3 1.0 0.857362 0.0 0.536526 1.0000\n Br Br4 1.0 0.64378 0.0 0.026779000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Sn2Ge4S16Br4Dy\n_chemical_formula_sum \"Ba8 Sn2 Ge4 S16 Br4 Dy1\"\n_cell_length_a 9.107169\n_cell_length_b 9.29278\n_cell_length_c 12.108653\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.886345 0.741335 0.08204 1.0000\n Ba Ba2 1.0 0.602221 0.25545 0.572676 1.0000\n Ba Ba3 1.0 0.102221 0.24455 0.427324 1.0000\n Ba Ba4 1.0 0.386345 0.758665 0.91796 1.0000\n Ba Ba5 1.0 0.102221 0.75545 0.427324 1.0000\n Ba Ba6 1.0 0.386345 0.241335 0.91796 1.0000\n Ba Ba7 1.0 0.886345 0.258665 0.08204 1.0000\n Ba Ba8 1.0 0.602221 0.7445499999999999 0.572676 1.0000\n Sn Sn1 1.0 0.022795 0.4999999999999999 0.732013 1.0000\n Sn Sn2 1.0 0.522795 0.0 0.267987 1.0000\n Ge Ge1 1.0 0.693913 0.4999999999999999 0.8497799999999999 1.0000\n Ge Ge2 1.0 0.799028 0.4999999999999999 0.33993 1.0000\n Ge Ge3 1.0 0.299028 0.0 0.66007 1.0000\n Ge Ge4 1.0 0.193913 0.0 0.15022 1.0000\n S S1 1.0 0.829872 0.692568 0.8068450000000001 1.0000\n S S2 1.0 0.702155 0.285622 0.312564 1.0000\n S S3 1.0 0.202155 0.214378 0.687436 1.0000\n S S4 1.0 0.329872 0.807432 0.193155 1.0000\n S S5 1.0 0.202155 0.785622 0.687436 1.0000\n S S6 1.0 0.329872 0.192568 0.193155 1.0000\n S S7 1.0 0.829872 0.307432 0.8068450000000001 1.0000\n S S8 1.0 0.702155 0.714378 0.312564 1.0000\n S S9 1.0 0.630729 0.4999999999999999 0.027032 1.0000\n S S10 1.0 0.862397 0.4999999999999999 0.526135 1.0000\n S S11 1.0 0.362397 0.0 0.4738649999999999 1.0000\n S S12 1.0 0.130729 0.0 0.972968 1.0000\n S S13 1.0 0.9896880000000001 0.0 0.249441 1.0000\n S S14 1.0 0.513821 0.0 0.750707 1.0000\n S S15 1.0 0.013820999999999998 0.4999999999999999 0.24929299999999996 1.0000\n S S16 1.0 0.48968799999999996 0.4999999999999999 0.750559 1.0000\n Br Br1 1.0 0.14378 0.4999999999999999 0.973221 1.0000\n Br Br2 1.0 0.357362 0.4999999999999999 0.46347399999999994 1.0000\n Br Br3 1.0 0.857362 0.0 0.536526 1.0000\n Br Br4 1.0 0.64378 0.0 0.026779000000000004 1.0000\n Dy Dy1 1.0 0.265438632 0.399816455 0.9439787840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2fe066eb-e22d-4b1c-8217-121e957fd015", "mp_id": "mp-626573", "action_prompt": "Insert a Ag atom in the line between atoms at indices 36 and 3, and the inserted atom must be 5.92 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16H16O32\n_chemical_formula_sum \"Fe16 H16 O32\"\n_cell_length_a 6.015304\n_cell_length_b 11.314208370000001\n_cell_length_c 12.29183503\n_cell_angle_alpha 96.5951154\n_cell_angle_beta 90.06491777\n_cell_angle_gamma 90.25076776999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.975925 0.340308 0.08239 1.0000\n Fe Fe2 1.0 0.009184000000000001 0.157469 0.638317 1.0000\n Fe Fe3 1.0 0.792485 0.856224 0.56868 1.0000\n Fe Fe4 1.0 0.741484 0.666208 0.128788 1.0000\n Fe Fe5 1.0 0.944724 0.663676 0.871327 1.0000\n Fe Fe6 1.0 0.021911000000000007 0.857772 0.319587 1.0000\n Fe Fe7 1.0 0.8022540000000002 0.17068700000000006 0.379656 1.0000\n Fe Fe8 1.0 0.7664020000000001 0.352566 0.815385 1.0000\n Fe Fe9 1.0 0.484701 0.343147 0.08570500000000002 1.0000\n Fe Fe10 1.0 0.528722 0.173227 0.63689 1.0000\n Fe Fe11 1.0 0.281541 0.8578510000000001 0.572619 1.0000\n Fe Fe12 1.0 0.24820000000000003 0.7176530000000001 0.130012 1.0000\n Fe Fe13 1.0 0.468279 0.65059 0.870794 1.0000\n Fe Fe14 1.0 0.511079 0.884978 0.318718 1.0000\n Fe Fe15 1.0 0.297135 0.174167 0.386907 1.0000\n Fe Fe16 1.0 0.24695800000000007 0.342004 0.8281120000000001 1.0000\n H H1 1.0 0.035177 0.015099999999999995 0.46570800000000007 1.0000\n H H2 1.0 0.031998000000000006 0.406399 0.647073 1.0000\n H H3 1.0 0.585197 0.756914 0.703248 1.0000\n H H4 1.0 0.757038 0.905639 0.140444 1.0000\n H H5 1.0 0.079724 0.72246 0.6764500000000001 1.0000\n H H6 1.0 0.007277 0.624404 0.305545 1.0000\n H H7 1.0 0.7393280000000001 0.495423 0.992563 1.0000\n H H8 1.0 0.5953540000000002 0.27591899999999997 0.264261 1.0000\n H H9 1.0 0.4765400000000001 0.414073 0.657918 1.0000\n H H10 1.0 0.549365 0.209201 0.908262 1.0000\n H H11 1.0 0.234164 0.510526 0.976357 1.0000\n H H12 1.0 0.535405 0.012186999999999998 0.498115 1.0000\n H H13 1.0 0.4802360000000001 0.659965 0.313596 1.0000\n H H14 1.0 0.19139700000000004 0.215076 0.18299000000000004 1.0000\n H H15 1.0 0.269404 0.510722 0.18826700000000002 1.0000\n H H16 1.0 0.240092 0.104408 0.80933 1.0000\n O O1 1.0 0.056929 0.238728 0.315452 1.0000\n O O2 1.0 0.035738000000000006 0.032081 0.386841 1.0000\n O O3 1.0 0.021995 0.358512 0.707933 1.0000\n O O4 1.0 0.998203 0.317332 0.923801 1.0000\n O O5 1.0 0.697241 0.743687 0.8161530000000001 1.0000\n O O6 1.0 0.739992 0.52249 0.867864 1.0000\n O O7 1.0 0.75602 0.855621 0.200188 1.0000\n O O8 1.0 0.7623780000000001 0.8287960000000001 0.411299 1.0000\n O O9 1.0 0.040066 0.746501 0.601994 1.0000\n O O10 1.0 0.030994 0.979274 0.596261 1.0000\n O O11 1.0 0.9989710000000002 0.672981 0.245031 1.0000\n O O12 1.0 0.9913930000000001 0.696071 0.032385 1.0000\n O O13 1.0 0.7238750000000003 0.264775 0.137944 1.0000\n O O14 1.0 0.735522 0.481155 0.074227 1.0000\n O O15 1.0 0.7599940000000002 0.177155 0.749052 1.0000\n O O16 1.0 0.7781280000000002 0.201215 0.537356 1.0000\n O O17 1.0 0.5534580000000001 0.277103 0.34316499999999994 1.0000\n O O18 1.0 0.538545 0.050871 0.365823 1.0000\n O O19 1.0 0.493717 0.357943 0.711869 1.0000\n O O20 1.0 0.512025 0.294031 0.9226000000000001 1.0000\n O O21 1.0 0.20446000000000003 0.70056 0.7985080000000001 1.0000\n O O22 1.0 0.270905 0.5057939999999999 0.897831 1.0000\n O O23 1.0 0.25997900000000007 0.872706 0.20971200000000004 1.0000\n O O24 1.0 0.27965900000000005 0.824394 0.415259 1.0000\n O O25 1.0 0.5407040000000001 0.773158 0.625133 1.0000\n O O26 1.0 0.531534 0.991238 0.575855 1.0000\n O O27 1.0 0.48231300000000005 0.646261 0.233483 1.0000\n O O28 1.0 0.49479400000000007 0.698808 0.031074000000000004 1.0000\n O O29 1.0 0.229681 0.231111 0.10650800000000002 1.0000\n O O30 1.0 0.23546000000000003 0.461088 0.11915500000000001 1.0000\n O O31 1.0 0.260533 0.16326299999999996 0.7579579999999999 1.0000\n O O32 1.0 0.269447 0.19997 0.545107 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16H16O32Ag\n_chemical_formula_sum \"Fe16 H16 O32 Ag1\"\n_cell_length_a 6.015304\n_cell_length_b 11.314208370000001\n_cell_length_c 12.29183503\n_cell_angle_alpha 96.5951154\n_cell_angle_beta 90.06491777\n_cell_angle_gamma 90.25076776999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.975925 0.340308 0.08239 1.0000\n Fe Fe2 1.0 0.009184000000000001 0.157469 0.638317 1.0000\n Fe Fe3 1.0 0.792485 0.856224 0.56868 1.0000\n Fe Fe4 1.0 0.741484 0.666208 0.128788 1.0000\n Fe Fe5 1.0 0.944724 0.663676 0.871327 1.0000\n Fe Fe6 1.0 0.021911000000000007 0.857772 0.319587 1.0000\n Fe Fe7 1.0 0.8022540000000002 0.17068700000000006 0.379656 1.0000\n Fe Fe8 1.0 0.7664020000000001 0.352566 0.815385 1.0000\n Fe Fe9 1.0 0.484701 0.343147 0.08570500000000002 1.0000\n Fe Fe10 1.0 0.528722 0.173227 0.63689 1.0000\n Fe Fe11 1.0 0.281541 0.8578510000000001 0.572619 1.0000\n Fe Fe12 1.0 0.24820000000000003 0.7176530000000001 0.130012 1.0000\n Fe Fe13 1.0 0.468279 0.65059 0.870794 1.0000\n Fe Fe14 1.0 0.511079 0.884978 0.318718 1.0000\n Fe Fe15 1.0 0.297135 0.174167 0.386907 1.0000\n Fe Fe16 1.0 0.24695800000000007 0.342004 0.8281120000000001 1.0000\n H H1 1.0 0.035177 0.015099999999999995 0.46570800000000007 1.0000\n H H2 1.0 0.031998000000000006 0.406399 0.647073 1.0000\n H H3 1.0 0.585197 0.756914 0.703248 1.0000\n H H4 1.0 0.757038 0.905639 0.140444 1.0000\n H H5 1.0 0.079724 0.72246 0.6764500000000001 1.0000\n H H6 1.0 0.007277 0.624404 0.305545 1.0000\n H H7 1.0 0.7393280000000001 0.495423 0.992563 1.0000\n H H8 1.0 0.5953540000000002 0.27591899999999997 0.264261 1.0000\n H H9 1.0 0.4765400000000001 0.414073 0.657918 1.0000\n H H10 1.0 0.549365 0.209201 0.908262 1.0000\n H H11 1.0 0.234164 0.510526 0.976357 1.0000\n H H12 1.0 0.535405 0.012186999999999998 0.498115 1.0000\n H H13 1.0 0.4802360000000001 0.659965 0.313596 1.0000\n H H14 1.0 0.19139700000000004 0.215076 0.18299000000000004 1.0000\n H H15 1.0 0.269404 0.510722 0.18826700000000002 1.0000\n H H16 1.0 0.240092 0.104408 0.80933 1.0000\n O O1 1.0 0.056929 0.238728 0.315452 1.0000\n O O2 1.0 0.035738000000000006 0.032081 0.386841 1.0000\n O O3 1.0 0.021995 0.358512 0.707933 1.0000\n O O4 1.0 0.998203 0.317332 0.923801 1.0000\n O O5 1.0 0.697241 0.743687 0.8161530000000001 1.0000\n O O6 1.0 0.739992 0.52249 0.867864 1.0000\n O O7 1.0 0.75602 0.855621 0.200188 1.0000\n O O8 1.0 0.7623780000000001 0.8287960000000001 0.411299 1.0000\n O O9 1.0 0.040066 0.746501 0.601994 1.0000\n O O10 1.0 0.030994 0.979274 0.596261 1.0000\n O O11 1.0 0.9989710000000002 0.672981 0.245031 1.0000\n O O12 1.0 0.9913930000000001 0.696071 0.032385 1.0000\n O O13 1.0 0.7238750000000003 0.264775 0.137944 1.0000\n O O14 1.0 0.735522 0.481155 0.074227 1.0000\n O O15 1.0 0.7599940000000002 0.177155 0.749052 1.0000\n O O16 1.0 0.7781280000000002 0.201215 0.537356 1.0000\n O O17 1.0 0.5534580000000001 0.277103 0.34316499999999994 1.0000\n O O18 1.0 0.538545 0.050871 0.365823 1.0000\n O O19 1.0 0.493717 0.357943 0.711869 1.0000\n O O20 1.0 0.512025 0.294031 0.9226000000000001 1.0000\n O O21 1.0 0.20446000000000003 0.70056 0.7985080000000001 1.0000\n O O22 1.0 0.270905 0.5057939999999999 0.897831 1.0000\n O O23 1.0 0.25997900000000007 0.872706 0.20971200000000004 1.0000\n O O24 1.0 0.27965900000000005 0.824394 0.415259 1.0000\n O O25 1.0 0.5407040000000001 0.773158 0.625133 1.0000\n O O26 1.0 0.531534 0.991238 0.575855 1.0000\n O O27 1.0 0.48231300000000005 0.646261 0.233483 1.0000\n O O28 1.0 0.49479400000000007 0.698808 0.031074000000000004 1.0000\n O O29 1.0 0.229681 0.231111 0.10650800000000002 1.0000\n O O30 1.0 0.23546000000000003 0.461088 0.11915500000000001 1.0000\n O O31 1.0 0.260533 0.16326299999999996 0.7579579999999999 1.0000\n O O32 1.0 0.269447 0.19997 0.545107 1.0000\n Ag Ag1 1.0 0.728432315 0.689064305 0.3315606750000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5008fbb-6481-4592-92d4-58d81088de6d", "mp_id": "mp-1522695", "action_prompt": "Insert a Sr atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.82 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural KCaTbNbO6\n_chemical_formula_sum \"K1 Ca1 Tb1 Nb1 O6\"\n_cell_length_a 5.9966415\n_cell_length_b 5.996641499999999\n_cell_length_c 5.996641499999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Ca Ca1 1.0 0.7500000000000006 0.7500000000000001 0.75 1.0000\n Tb Tb1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76367094 0.23632906 0.23632906 1.0000\n O O2 1.0 0.23632906 0.76367094 0.76367094 1.0000\n O O3 1.0 0.7636709399999998 0.23632906 0.76367094 1.0000\n O O4 1.0 0.23632906 0.76367094 0.23632906 1.0000\n O O5 1.0 0.76367094 0.76367094 0.23632906 1.0000\n O O6 1.0 0.23632906 0.23632906 0.76367094 1.0000\n", "output": "data_image0\n_chemical_formula_structural KCaTbNbO6Sr\n_chemical_formula_sum \"K1 Ca1 Tb1 Nb1 O6 Sr1\"\n_cell_length_a 5.9966415\n_cell_length_b 5.996641499999999\n_cell_length_c 5.996641499999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Ca Ca1 1.0 0.7500000000000006 0.7500000000000001 0.75 1.0000\n Tb Tb1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76367094 0.23632906 0.23632906 1.0000\n O O2 1.0 0.23632906 0.76367094 0.76367094 1.0000\n O O3 1.0 0.7636709399999998 0.23632906 0.76367094 1.0000\n O O4 1.0 0.23632906 0.76367094 0.23632906 1.0000\n O O5 1.0 0.76367094 0.76367094 0.23632906 1.0000\n O O6 1.0 0.23632906 0.23632906 0.76367094 1.0000\n Sr Sr1 1.0 0.24171541036000013 0.24171541035999997 0.5612845896399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03eee08c-2e03-482c-b1bd-cde61293ac94", "mp_id": "mp-1196766", "action_prompt": "Insert a Rb atom in the line between atoms at indices 66 and 70, and the inserted atom must be 2.61 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Ni4N34O48\n_chemical_formula_sum \"Ce2 Ni4 N34 O48\"\n_cell_length_a 10.25773665\n_cell_length_b 10.25773665\n_cell_length_c 10.25773665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce2 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.25 0.75 0.75 1.0000\n Ni Ni2 1.0 0.75 0.75 0.25 1.0000\n Ni Ni3 1.0 0.75 0.25 0.75 1.0000\n Ni Ni4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.25727431 0.54891638 0.7480975099999999 1.0000\n N N2 1.0 0.74272569 0.54891638 0.2519024899999999 1.0000\n N N3 1.0 0.74272569 0.45108362 0.7480975099999999 1.0000\n N N4 1.0 0.25727431 0.45108362 0.2519024899999999 1.0000\n N N5 1.0 0.7480975099999999 0.25727431 0.54891638 1.0000\n N N6 1.0 0.2519024899999999 0.74272569 0.54891638 1.0000\n N N7 1.0 0.7480975099999999 0.74272569 0.45108362 1.0000\n N N8 1.0 0.2519024899999999 0.25727431 0.45108362 1.0000\n N N9 1.0 0.54891638 0.7480975099999999 0.25727431 1.0000\n N N10 1.0 0.54891638 0.2519024899999999 0.74272569 1.0000\n N N11 1.0 0.45108362 0.7480975099999999 0.74272569 1.0000\n N N12 1.0 0.45108362 0.2519024899999999 0.25727431 1.0000\n N N13 1.0 0.24272569 0.9510836199999999 0.75190249 1.0000\n N N14 1.0 0.75727431 0.9510836199999999 0.24809751 1.0000\n N N15 1.0 0.75727431 0.04891638 0.75190249 1.0000\n N N16 1.0 0.24272569 0.04891638 0.24809751 1.0000\n N N17 1.0 0.75190249 0.24272569 0.9510836199999999 1.0000\n N N18 1.0 0.24809751 0.75727431 0.9510836199999999 1.0000\n N N19 1.0 0.75190249 0.75727431 0.04891638 1.0000\n N N20 1.0 0.24809751 0.24272569 0.04891638 1.0000\n N N21 1.0 0.9510836199999999 0.75190249 0.24272569 1.0000\n N N22 1.0 0.9510836199999999 0.24809751 0.75727431 1.0000\n N N23 1.0 0.04891638 0.75190249 0.75727431 1.0000\n N N24 1.0 0.04891638 0.24809751 0.24272569 1.0000\n N N25 1.0 0.75 0.25 0.25 1.0000\n N N26 1.0 0.25 0.25 0.75 1.0000\n N N27 1.0 0.25 0.75 0.25 1.0000\n N N28 1.0 0.75 0.75 0.75 1.0000\n N N29 1.0 0.0 0.4999999999999999 0.0 1.0000\n N N30 1.0 0.0 0.0 0.4999999999999999 1.0000\n N N31 1.0 0.4999999999999999 0.0 0.0 1.0000\n N N32 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n N N33 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n N N34 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27945782 0.49369361 0.64022286 1.0000\n O O2 1.0 0.72054218 0.49369361 0.35977714 1.0000\n O O3 1.0 0.72054218 0.50630639 0.64022286 1.0000\n O O4 1.0 0.27945782 0.50630639 0.35977714 1.0000\n O O5 1.0 0.64022286 0.27945782 0.49369361 1.0000\n O O6 1.0 0.35977714 0.72054218 0.49369361 1.0000\n O O7 1.0 0.64022286 0.72054218 0.50630639 1.0000\n O O8 1.0 0.35977714 0.27945782 0.50630639 1.0000\n O O9 1.0 0.49369361 0.64022286 0.27945782 1.0000\n O O10 1.0 0.49369361 0.35977714 0.72054218 1.0000\n O O11 1.0 0.50630639 0.64022286 0.72054218 1.0000\n O O12 1.0 0.50630639 0.35977714 0.27945782 1.0000\n O O13 1.0 0.22054218 0.00630639 0.8597771399999999 1.0000\n O O14 1.0 0.7794578199999999 0.00630639 0.14022286 1.0000\n O O15 1.0 0.7794578199999999 0.99369361 0.8597771399999999 1.0000\n O O16 1.0 0.22054218 0.99369361 0.14022286 1.0000\n O O17 1.0 0.8597771399999999 0.22054218 0.00630639 1.0000\n O O18 1.0 0.14022286 0.7794578199999999 0.00630639 1.0000\n O O19 1.0 0.8597771399999999 0.7794578199999999 0.99369361 1.0000\n O O20 1.0 0.14022286 0.22054218 0.99369361 1.0000\n O O21 1.0 0.00630639 0.8597771399999999 0.22054218 1.0000\n O O22 1.0 0.00630639 0.14022286 0.7794578199999999 1.0000\n O O23 1.0 0.99369361 0.8597771399999999 0.7794578199999999 1.0000\n O O24 1.0 0.99369361 0.14022286 0.22054218 1.0000\n O O25 1.0 0.2412396 0.48799129 0.8488114299999998 1.0000\n O O26 1.0 0.7587603999999999 0.48799129 0.15118857 1.0000\n O O27 1.0 0.7587603999999999 0.51200871 0.8488114299999998 1.0000\n O O28 1.0 0.2412396 0.51200871 0.15118857 1.0000\n O O29 1.0 0.8488114299999998 0.2412396 0.48799129 1.0000\n O O30 1.0 0.15118857 0.7587603999999999 0.48799129 1.0000\n O O31 1.0 0.8488114299999998 0.7587603999999999 0.51200871 1.0000\n O O32 1.0 0.15118857 0.2412396 0.51200871 1.0000\n O O33 1.0 0.48799129 0.8488114299999998 0.2412396 1.0000\n O O34 1.0 0.48799129 0.15118857 0.7587603999999999 1.0000\n O O35 1.0 0.51200871 0.8488114299999998 0.7587603999999999 1.0000\n O O36 1.0 0.51200871 0.15118857 0.2412396 1.0000\n O O37 1.0 0.25876039999999995 0.01200871 0.65118857 1.0000\n O O38 1.0 0.7412396 0.01200871 0.3488114299999999 1.0000\n O O39 1.0 0.7412396 0.98799129 0.65118857 1.0000\n O O40 1.0 0.25876039999999995 0.98799129 0.3488114299999999 1.0000\n O O41 1.0 0.65118857 0.25876039999999995 0.01200871 1.0000\n O O42 1.0 0.3488114299999999 0.7412396 0.01200871 1.0000\n O O43 1.0 0.65118857 0.7412396 0.98799129 1.0000\n O O44 1.0 0.3488114299999999 0.25876039999999995 0.98799129 1.0000\n O O45 1.0 0.01200871 0.65118857 0.25876039999999995 1.0000\n O O46 1.0 0.01200871 0.3488114299999999 0.7412396 1.0000\n O O47 1.0 0.98799129 0.65118857 0.7412396 1.0000\n O O48 1.0 0.98799129 0.3488114299999999 0.25876039999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Ni4N34O48Rb\n_chemical_formula_sum \"Ce2 Ni4 N34 O48 Rb1\"\n_cell_length_a 10.25773665\n_cell_length_b 10.25773665\n_cell_length_c 10.25773665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce2 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.25 0.75 0.75 1.0000\n Ni Ni2 1.0 0.75 0.75 0.25 1.0000\n Ni Ni3 1.0 0.75 0.25 0.75 1.0000\n Ni Ni4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.25727431 0.54891638 0.7480975099999999 1.0000\n N N2 1.0 0.74272569 0.54891638 0.2519024899999999 1.0000\n N N3 1.0 0.74272569 0.45108362 0.7480975099999999 1.0000\n N N4 1.0 0.25727431 0.45108362 0.2519024899999999 1.0000\n N N5 1.0 0.7480975099999999 0.25727431 0.54891638 1.0000\n N N6 1.0 0.2519024899999999 0.74272569 0.54891638 1.0000\n N N7 1.0 0.7480975099999999 0.74272569 0.45108362 1.0000\n N N8 1.0 0.2519024899999999 0.25727431 0.45108362 1.0000\n N N9 1.0 0.54891638 0.7480975099999999 0.25727431 1.0000\n N N10 1.0 0.54891638 0.2519024899999999 0.74272569 1.0000\n N N11 1.0 0.45108362 0.7480975099999999 0.74272569 1.0000\n N N12 1.0 0.45108362 0.2519024899999999 0.25727431 1.0000\n N N13 1.0 0.24272569 0.9510836199999999 0.75190249 1.0000\n N N14 1.0 0.75727431 0.9510836199999999 0.24809751 1.0000\n N N15 1.0 0.75727431 0.04891638 0.75190249 1.0000\n N N16 1.0 0.24272569 0.04891638 0.24809751 1.0000\n N N17 1.0 0.75190249 0.24272569 0.9510836199999999 1.0000\n N N18 1.0 0.24809751 0.75727431 0.9510836199999999 1.0000\n N N19 1.0 0.75190249 0.75727431 0.04891638 1.0000\n N N20 1.0 0.24809751 0.24272569 0.04891638 1.0000\n N N21 1.0 0.9510836199999999 0.75190249 0.24272569 1.0000\n N N22 1.0 0.9510836199999999 0.24809751 0.75727431 1.0000\n N N23 1.0 0.04891638 0.75190249 0.75727431 1.0000\n N N24 1.0 0.04891638 0.24809751 0.24272569 1.0000\n N N25 1.0 0.75 0.25 0.25 1.0000\n N N26 1.0 0.25 0.25 0.75 1.0000\n N N27 1.0 0.25 0.75 0.25 1.0000\n N N28 1.0 0.75 0.75 0.75 1.0000\n N N29 1.0 0.0 0.4999999999999999 0.0 1.0000\n N N30 1.0 0.0 0.0 0.4999999999999999 1.0000\n N N31 1.0 0.4999999999999999 0.0 0.0 1.0000\n N N32 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n N N33 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n N N34 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27945782 0.49369361 0.64022286 1.0000\n O O2 1.0 0.72054218 0.49369361 0.35977714 1.0000\n O O3 1.0 0.72054218 0.50630639 0.64022286 1.0000\n O O4 1.0 0.27945782 0.50630639 0.35977714 1.0000\n O O5 1.0 0.64022286 0.27945782 0.49369361 1.0000\n O O6 1.0 0.35977714 0.72054218 0.49369361 1.0000\n O O7 1.0 0.64022286 0.72054218 0.50630639 1.0000\n O O8 1.0 0.35977714 0.27945782 0.50630639 1.0000\n O O9 1.0 0.49369361 0.64022286 0.27945782 1.0000\n O O10 1.0 0.49369361 0.35977714 0.72054218 1.0000\n O O11 1.0 0.50630639 0.64022286 0.72054218 1.0000\n O O12 1.0 0.50630639 0.35977714 0.27945782 1.0000\n O O13 1.0 0.22054218 0.00630639 0.8597771399999999 1.0000\n O O14 1.0 0.7794578199999999 0.00630639 0.14022286 1.0000\n O O15 1.0 0.7794578199999999 0.99369361 0.8597771399999999 1.0000\n O O16 1.0 0.22054218 0.99369361 0.14022286 1.0000\n O O17 1.0 0.8597771399999999 0.22054218 0.00630639 1.0000\n O O18 1.0 0.14022286 0.7794578199999999 0.00630639 1.0000\n O O19 1.0 0.8597771399999999 0.7794578199999999 0.99369361 1.0000\n O O20 1.0 0.14022286 0.22054218 0.99369361 1.0000\n O O21 1.0 0.00630639 0.8597771399999999 0.22054218 1.0000\n O O22 1.0 0.00630639 0.14022286 0.7794578199999999 1.0000\n O O23 1.0 0.99369361 0.8597771399999999 0.7794578199999999 1.0000\n O O24 1.0 0.99369361 0.14022286 0.22054218 1.0000\n O O25 1.0 0.2412396 0.48799129 0.8488114299999998 1.0000\n O O26 1.0 0.7587603999999999 0.48799129 0.15118857 1.0000\n O O27 1.0 0.7587603999999999 0.51200871 0.8488114299999998 1.0000\n O O28 1.0 0.2412396 0.51200871 0.15118857 1.0000\n O O29 1.0 0.8488114299999998 0.2412396 0.48799129 1.0000\n O O30 1.0 0.15118857 0.7587603999999999 0.48799129 1.0000\n O O31 1.0 0.8488114299999998 0.7587603999999999 0.51200871 1.0000\n O O32 1.0 0.15118857 0.2412396 0.51200871 1.0000\n O O33 1.0 0.48799129 0.8488114299999998 0.2412396 1.0000\n O O34 1.0 0.48799129 0.15118857 0.7587603999999999 1.0000\n O O35 1.0 0.51200871 0.8488114299999998 0.7587603999999999 1.0000\n O O36 1.0 0.51200871 0.15118857 0.2412396 1.0000\n O O37 1.0 0.25876039999999995 0.01200871 0.65118857 1.0000\n O O38 1.0 0.7412396 0.01200871 0.3488114299999999 1.0000\n O O39 1.0 0.7412396 0.98799129 0.65118857 1.0000\n O O40 1.0 0.25876039999999995 0.98799129 0.3488114299999999 1.0000\n O O41 1.0 0.65118857 0.25876039999999995 0.01200871 1.0000\n O O42 1.0 0.3488114299999999 0.7412396 0.01200871 1.0000\n O O43 1.0 0.65118857 0.7412396 0.98799129 1.0000\n O O44 1.0 0.3488114299999999 0.25876039999999995 0.98799129 1.0000\n O O45 1.0 0.01200871 0.65118857 0.25876039999999995 1.0000\n O O46 1.0 0.01200871 0.3488114299999999 0.7412396 1.0000\n O O47 1.0 0.98799129 0.65118857 0.7412396 1.0000\n O O48 1.0 0.98799129 0.3488114299999999 0.25876039999999995 1.0000\n Rb Rb1 1.0 0.8123407628499999 0.65882596555 0.6484138115999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c16689c-4cf7-42f4-9a6a-105fb8bf85bd", "mp_id": "mp-1520482", "action_prompt": "Insert a Os atom in the line between atoms at indices 9 and 4, and the inserted atom must be 2.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KEuFeSnO6\n_chemical_formula_sum \"K1 Eu1 Fe1 Sn1 O6\"\n_cell_length_a 5.67554949\n_cell_length_b 5.67554949\n_cell_length_c 5.67554949\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n Eu Eu1 1.0 0.7500000000000004 0.75 0.75 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75549368 0.24450632000000003 0.24450632000000003 1.0000\n O O2 1.0 0.2445063199999999 0.7554936799999998 0.7554936800000001 1.0000\n O O3 1.0 0.7554936799999998 0.24450631999999994 0.7554936800000001 1.0000\n O O4 1.0 0.2445063199999999 0.75549368 0.24450632000000003 1.0000\n O O5 1.0 0.7554936800000001 0.75549368 0.24450632000000003 1.0000\n O O6 1.0 0.2445063199999999 0.24450631999999994 0.7554936800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural KEuFeSnO6Os\n_chemical_formula_sum \"K1 Eu1 Fe1 Sn1 O6 Os1\"\n_cell_length_a 5.67554949\n_cell_length_b 5.67554949\n_cell_length_c 5.67554949\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n Eu Eu1 1.0 0.7500000000000004 0.75 0.75 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75549368 0.24450632000000003 0.24450632000000003 1.0000\n O O2 1.0 0.2445063199999999 0.7554936799999998 0.7554936800000001 1.0000\n O O3 1.0 0.7554936799999998 0.24450631999999994 0.7554936800000001 1.0000\n O O4 1.0 0.2445063199999999 0.75549368 0.24450632000000003 1.0000\n O O5 1.0 0.7554936800000001 0.75549368 0.24450632000000003 1.0000\n O O6 1.0 0.2445063199999999 0.24450631999999994 0.7554936800000001 1.0000\n Os Os1 1.0 0.6354116504 0.24450632 0.36458834960000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d9d0196-a121-4601-b044-3771250832d4", "mp_id": "mp-613620", "action_prompt": "Insert a Lr atom in the line between atoms at indices 3 and 25, and the inserted atom must be 2.75 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rh16O24\n_chemical_formula_sum \"Rh16 O24\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rh16O24Lr\n_chemical_formula_sum \"Rh16 O24 Lr1\"\n_cell_length_a 5.16383549\n_cell_length_b 5.4518602\n_cell_length_c 14.75820022\n_cell_angle_alpha 89.99988639\n_cell_angle_beta 90.00004483\n_cell_angle_gamma 89.99997548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0 0.49920980999999987 0.68124875 0.07562003 1.0000\n Rh Rh2 1.0 0.00079175 0.31875914000000005 0.5756113 1.0000\n Rh Rh3 1.0 0.50069555 0.24781651000000002 0.67839943 1.0000\n Rh Rh4 1.0 0.49930383 0.74782935 0.82158666 1.0000\n Rh Rh5 1.0 0.9993122099999999 0.75216744 0.17841462 1.0000\n Rh Rh6 1.0 0.00069086 0.2521808400000001 0.32159948 1.0000\n Rh Rh7 1.0 0.5006922799999999 0.25218104 0.17841239 1.0000\n Rh Rh8 1.0 0.49931194 0.75216976 0.32159772000000014 1.0000\n Rh Rh9 1.0 0.9992061699999998 0.8187547900000001 0.92438489 1.0000\n Rh Rh10 1.0 0.49920456 0.8187529900000001 0.5756100100000001 1.0000\n Rh Rh11 1.0 0.99920703 0.68125212 0.42438451 1.0000\n Rh Rh12 1.0 0.50078933 0.1812467 0.42438402 1.0000\n Rh Rh13 1.0 0.99930437 0.7478297 0.6784009700000003 1.0000\n Rh Rh14 1.0 0.0006965499999999999 0.24781586000000003 0.82158898 1.0000\n Rh Rh15 1.0 0.00078845 0.18124192000000003 0.07562182000000005 1.0000\n Rh Rh16 1.0 0.5007894399999999 0.31876074000000004 0.9243834300000003 1.0000\n O O1 1.0 0.80085989 0.46901621 0.1244292 1.0000\n O O2 1.0 0.15073088999999998 0.8423468100000001 0.05219073000000002 1.0000\n O O3 1.0 0.6426912299999998 0.11342526000000001 0.297245 1.0000\n O O4 1.0 0.30085781999999994 0.46901517 0.37557785000000005 1.0000\n O O5 1.0 0.35731956 0.88659671 0.7027538 1.0000\n O O6 1.0 0.30085597 0.03098641 0.87556761 1.0000\n O O7 1.0 0.15073429 0.6576498800000001 0.55218327 1.0000\n O O8 1.0 0.34925534 0.15763888 0.55218102 1.0000\n O O9 1.0 0.14268986 0.11342616000000003 0.20276682 1.0000\n O O10 1.0 0.65073619 0.8423492200000001 0.4478117500000001 1.0000\n O O11 1.0 0.69914754 0.5309906500000001 0.6244296200000002 1.0000\n O O12 1.0 0.19914632999999998 0.53098784 0.8755617400000003 1.0000\n O O13 1.0 0.14268456 0.38657329 0.70275501 1.0000\n O O14 1.0 0.84926073 0.15763899 0.9478173800000004 1.0000\n O O15 1.0 0.6507286699999999 0.65764917 0.9478136000000004 1.0000\n O O16 1.0 0.34925836 0.34236023 0.05218713 1.0000\n O O17 1.0 0.8492542699999998 0.34235999000000006 0.4478145700000002 1.0000\n O O18 1.0 0.35732172 0.6134056500000001 0.20276491000000002 1.0000\n O O19 1.0 0.64268261 0.3865679900000001 0.79723452 1.0000\n O O20 1.0 0.80085707 0.03099042 0.62442512 1.0000\n O O21 1.0 0.69914805 0.96901273 0.12443607 1.0000\n O O22 1.0 0.19914758 0.9690114100000002 0.37557265 1.0000\n O O23 1.0 0.85732258 0.88659275 0.7972353800000003 1.0000\n O O24 1.0 0.8573157599999999 0.61340051 0.297245 1.0000\n Lr Lr1 1.0 0.5738085511200001 0.7943331260400002 0.6376894042800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2b45ba7-6f76-43ee-8758-7e11b39995ae", "mp_id": "mp-1225428", "action_prompt": "Insert a Lu atom in the line between atoms at indices 9 and 7, and the inserted atom must be 1.28 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4V2Fe2O12\n_chemical_formula_sum \"Dy4 V2 Fe2 O12\"\n_cell_length_a 5.682189\n_cell_length_b 5.250896\n_cell_length_c 9.19555886\n_cell_angle_alpha 55.284866669999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.573188 0.7271339999999997 0.750768 1.0000\n Dy Dy2 1.0 0.073188 0.27286599999999994 0.749232 1.0000\n Dy Dy3 1.0 0.426812 0.27286599999999994 0.249232 1.0000\n Dy Dy4 1.0 0.926812 0.7271339999999998 0.250768 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999997 0.49999999999999994 1.0000\n O O1 1.0 0.9605430000000001 0.8582720000000005 0.7519919999999997 1.0000\n O O2 1.0 0.460543 0.14172799999999997 0.748008 1.0000\n O O3 1.0 0.039457 0.14172799999999997 0.248008 1.0000\n O O4 1.0 0.539457 0.858272 0.251992 1.0000\n O O5 1.0 0.8110420000000002 0.2492229999999998 0.944664 1.0000\n O O6 1.0 0.311042 0.7507769999999998 0.555336 1.0000\n O O7 1.0 0.19514700000000001 0.36598200000000014 0.4444119999999998 1.0000\n O O8 1.0 0.695147 0.634018 0.05558799999999998 1.0000\n O O9 1.0 0.188958 0.7507769999999999 0.055336 1.0000\n O O10 1.0 0.688958 0.2492229999999999 0.444664 1.0000\n O O11 1.0 0.8048530000000002 0.634018 0.555588 1.0000\n O O12 1.0 0.304853 0.365982 0.944412 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4V2Fe2O12Lu\n_chemical_formula_sum \"Dy4 V2 Fe2 O12 Lu1\"\n_cell_length_a 5.682189\n_cell_length_b 5.250896\n_cell_length_c 9.19555886\n_cell_angle_alpha 55.284866669999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.573188 0.7271339999999997 0.750768 1.0000\n Dy Dy2 1.0 0.073188 0.27286599999999994 0.749232 1.0000\n Dy Dy3 1.0 0.426812 0.27286599999999994 0.249232 1.0000\n Dy Dy4 1.0 0.926812 0.7271339999999998 0.250768 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999997 0.49999999999999994 1.0000\n O O1 1.0 0.9605430000000001 0.8582720000000005 0.7519919999999997 1.0000\n O O2 1.0 0.460543 0.14172799999999997 0.748008 1.0000\n O O3 1.0 0.039457 0.14172799999999997 0.248008 1.0000\n O O4 1.0 0.539457 0.858272 0.251992 1.0000\n O O5 1.0 0.8110420000000002 0.2492229999999998 0.944664 1.0000\n O O6 1.0 0.311042 0.7507769999999998 0.555336 1.0000\n O O7 1.0 0.19514700000000001 0.36598200000000014 0.4444119999999998 1.0000\n O O8 1.0 0.695147 0.634018 0.05558799999999998 1.0000\n O O9 1.0 0.188958 0.7507769999999999 0.055336 1.0000\n O O10 1.0 0.688958 0.2492229999999999 0.444664 1.0000\n O O11 1.0 0.8048530000000002 0.634018 0.555588 1.0000\n O O12 1.0 0.304853 0.365982 0.944412 1.0000\n Lu Lu1 1.0 0.48615059299999996 0.37424652799999975 0.587050808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1ad1f34-d661-4ef5-8c9a-d0cc2b86681d", "mp_id": "mp-1208988", "action_prompt": "Insert a Th atom in the line between atoms at indices 2 and 3, and the inserted atom must be 4.36 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm3Ni9Sn6\n_chemical_formula_sum \"Sm3 Ni9 Sn6\"\n_cell_length_a 4.102391\n_cell_length_b 9.58246961\n_cell_length_c 9.58246961\n_cell_angle_alpha 119.9999973\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.666667 0.333333 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.333333 0.666667 1.0000\n Ni Ni1 1.0 0.0 0.814921 0.185079 1.0000\n Ni Ni2 1.0 0.0 0.185079 0.814921 1.0000\n Ni Ni3 1.0 0.0 0.370158 0.185079 1.0000\n Ni Ni4 1.0 0.0 0.629842 0.814921 1.0000\n Ni Ni5 1.0 0.0 0.814921 0.629842 1.0000\n Ni Ni6 1.0 0.0 0.185079 0.370158 1.0000\n Ni Ni7 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.677422 0.677422 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.322578 0.322578 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.322578 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.0 0.677422 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.322578 0.0 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.677422 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm3Ni9Sn6Th\n_chemical_formula_sum \"Sm3 Ni9 Sn6 Th1\"\n_cell_length_a 4.102391\n_cell_length_b 9.58246961\n_cell_length_c 9.58246961\n_cell_angle_alpha 119.9999973\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.666667 0.333333 1.0000\n Sm Sm3 1.0 0.4999999999999999 0.333333 0.666667 1.0000\n Ni Ni1 1.0 0.0 0.814921 0.185079 1.0000\n Ni Ni2 1.0 0.0 0.185079 0.814921 1.0000\n Ni Ni3 1.0 0.0 0.370158 0.185079 1.0000\n Ni Ni4 1.0 0.0 0.629842 0.814921 1.0000\n Ni Ni5 1.0 0.0 0.814921 0.629842 1.0000\n Ni Ni6 1.0 0.0 0.185079 0.370158 1.0000\n Ni Ni7 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.677422 0.677422 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.322578 0.322578 1.0000\n Sn Sn3 1.0 0.4999999999999999 0.0 0.322578 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.0 0.677422 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.322578 0.0 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.677422 0.0 1.0000\n Th Th1 1.0 0.23599999999999996 0.5876114639999999 0.41238853599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e41a62b-b540-425b-889e-70a68c4c7c79", "mp_id": "mp-530449", "action_prompt": "Insert a Ca atom in the line between atoms at indices 30 and 88, and the inserted atom must be 4.87 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca21As14O56\n_chemical_formula_sum \"Ca21 As14 O56\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca21As14O56Ca\n_chemical_formula_sum \"Ca22 As14 O56\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n Ca Ca22 1.0 0.5786057120000002 0.769924878 0.9105669420000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2691f62a-86e4-4c0b-82b2-21c2406b40f8", "mp_id": "mp-604304", "action_prompt": "Insert a Si atom in the line between atoms at indices 17 and 37, and the inserted atom must be 1.66 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg2H32Br12N8\n_chemical_formula_sum \"Hg2 H32 Br12 N8\"\n_cell_length_a 9.123975\n_cell_length_b 9.129847\n_cell_length_c 9.482614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Hg Hg2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.81058 0.778339 0.40999699999999983 1.0000\n H H2 1.0 0.68782 0.20839699999999994 0.7215839999999998 1.0000\n H H3 1.0 0.8121799999999999 0.7083969999999998 0.778416 1.0000\n H H4 1.0 0.31218 0.791603 0.278416 1.0000\n H H5 1.0 0.31058 0.278339 0.090003 1.0000\n H H6 1.0 0.8121799999999999 0.291603 0.221584 1.0000\n H H7 1.0 0.184212 0.073399 0.697681 1.0000\n H H8 1.0 0.81058 0.221661 0.590003 1.0000\n H H9 1.0 0.676034 0.9028089999999999 0.41888599999999987 1.0000\n H H10 1.0 0.31578799999999996 0.573399 0.8023189999999998 1.0000\n H H11 1.0 0.815788 0.073399 0.697681 1.0000\n H H12 1.0 0.815788 0.9266009999999999 0.302319 1.0000\n H H13 1.0 0.176034 0.402809 0.08111399999999998 1.0000\n H H14 1.0 0.823966 0.402809 0.08111399999999998 1.0000\n H H15 1.0 0.31218 0.20839699999999994 0.7215839999999998 1.0000\n H H16 1.0 0.176034 0.5971909999999999 0.9188859999999999 1.0000\n H H17 1.0 0.31578799999999996 0.426601 0.19768099999999994 1.0000\n H H18 1.0 0.823966 0.5971909999999999 0.9188859999999999 1.0000\n H H19 1.0 0.68782 0.791603 0.278416 1.0000\n H H20 1.0 0.18942 0.221661 0.590003 1.0000\n H H21 1.0 0.68942 0.278339 0.090003 1.0000\n H H22 1.0 0.323966 0.9028089999999999 0.41888599999999987 1.0000\n H H23 1.0 0.684212 0.426601 0.19768099999999994 1.0000\n H H24 1.0 0.18782 0.291603 0.221584 1.0000\n H H25 1.0 0.323966 0.09719099999999999 0.5811139999999999 1.0000\n H H26 1.0 0.684212 0.573399 0.8023189999999998 1.0000\n H H27 1.0 0.184212 0.9266009999999999 0.302319 1.0000\n H H28 1.0 0.18942 0.778339 0.40999699999999983 1.0000\n H H29 1.0 0.18782 0.7083969999999998 0.778416 1.0000\n H H30 1.0 0.31058 0.721661 0.909997 1.0000\n H H31 1.0 0.68942 0.721661 0.909997 1.0000\n H H32 1.0 0.676034 0.09719099999999999 0.5811139999999999 1.0000\n Br Br1 1.0 0.4999999999999999 0.637917 0.179578 1.0000\n Br Br2 1.0 0.4999999999999999 0.825469 0.622305 1.0000\n Br Br3 1.0 0.217394 0.4999999999999999 0.4999999999999999 1.0000\n Br Br4 1.0 0.0 0.325469 0.877695 1.0000\n Br Br5 1.0 0.7826059999999999 0.4999999999999999 0.4999999999999999 1.0000\n Br Br6 1.0 0.0 0.13791699999999998 0.320422 1.0000\n Br Br7 1.0 0.0 0.6745309999999999 0.12230499999999998 1.0000\n Br Br8 1.0 0.4999999999999999 0.36208299999999993 0.8204219999999998 1.0000\n Br Br9 1.0 0.717394 0.0 0.0 1.0000\n Br Br10 1.0 0.282606 0.0 0.0 1.0000\n Br Br11 1.0 0.4999999999999999 0.17453099999999994 0.377695 1.0000\n Br Br12 1.0 0.0 0.862083 0.679578 1.0000\n N N1 1.0 0.251215 0.851009 0.351926 1.0000\n N N2 1.0 0.24878499999999998 0.35100899999999996 0.148074 1.0000\n N N3 1.0 0.7512149999999999 0.35100899999999996 0.148074 1.0000\n N N4 1.0 0.251215 0.148991 0.648074 1.0000\n N N5 1.0 0.748785 0.851009 0.351926 1.0000\n N N6 1.0 0.7512149999999999 0.648991 0.851926 1.0000\n N N7 1.0 0.24878499999999998 0.648991 0.851926 1.0000\n N N8 1.0 0.748785 0.148991 0.648074 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg2H32Br12N8Si\n_chemical_formula_sum \"Hg2 H32 Br12 N8 Si1\"\n_cell_length_a 9.123975\n_cell_length_b 9.129847\n_cell_length_c 9.482614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Hg Hg2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.81058 0.778339 0.40999699999999983 1.0000\n H H2 1.0 0.68782 0.20839699999999994 0.7215839999999998 1.0000\n H H3 1.0 0.8121799999999999 0.7083969999999998 0.778416 1.0000\n H H4 1.0 0.31218 0.791603 0.278416 1.0000\n H H5 1.0 0.31058 0.278339 0.090003 1.0000\n H H6 1.0 0.8121799999999999 0.291603 0.221584 1.0000\n H H7 1.0 0.184212 0.073399 0.697681 1.0000\n H H8 1.0 0.81058 0.221661 0.590003 1.0000\n H H9 1.0 0.676034 0.9028089999999999 0.41888599999999987 1.0000\n H H10 1.0 0.31578799999999996 0.573399 0.8023189999999998 1.0000\n H H11 1.0 0.815788 0.073399 0.697681 1.0000\n H H12 1.0 0.815788 0.9266009999999999 0.302319 1.0000\n H H13 1.0 0.176034 0.402809 0.08111399999999998 1.0000\n H H14 1.0 0.823966 0.402809 0.08111399999999998 1.0000\n H H15 1.0 0.31218 0.20839699999999994 0.7215839999999998 1.0000\n H H16 1.0 0.176034 0.5971909999999999 0.9188859999999999 1.0000\n H H17 1.0 0.31578799999999996 0.426601 0.19768099999999994 1.0000\n H H18 1.0 0.823966 0.5971909999999999 0.9188859999999999 1.0000\n H H19 1.0 0.68782 0.791603 0.278416 1.0000\n H H20 1.0 0.18942 0.221661 0.590003 1.0000\n H H21 1.0 0.68942 0.278339 0.090003 1.0000\n H H22 1.0 0.323966 0.9028089999999999 0.41888599999999987 1.0000\n H H23 1.0 0.684212 0.426601 0.19768099999999994 1.0000\n H H24 1.0 0.18782 0.291603 0.221584 1.0000\n H H25 1.0 0.323966 0.09719099999999999 0.5811139999999999 1.0000\n H H26 1.0 0.684212 0.573399 0.8023189999999998 1.0000\n H H27 1.0 0.184212 0.9266009999999999 0.302319 1.0000\n H H28 1.0 0.18942 0.778339 0.40999699999999983 1.0000\n H H29 1.0 0.18782 0.7083969999999998 0.778416 1.0000\n H H30 1.0 0.31058 0.721661 0.909997 1.0000\n H H31 1.0 0.68942 0.721661 0.909997 1.0000\n H H32 1.0 0.676034 0.09719099999999999 0.5811139999999999 1.0000\n Br Br1 1.0 0.4999999999999999 0.637917 0.179578 1.0000\n Br Br2 1.0 0.4999999999999999 0.825469 0.622305 1.0000\n Br Br3 1.0 0.217394 0.4999999999999999 0.4999999999999999 1.0000\n Br Br4 1.0 0.0 0.325469 0.877695 1.0000\n Br Br5 1.0 0.7826059999999999 0.4999999999999999 0.4999999999999999 1.0000\n Br Br6 1.0 0.0 0.13791699999999998 0.320422 1.0000\n Br Br7 1.0 0.0 0.6745309999999999 0.12230499999999998 1.0000\n Br Br8 1.0 0.4999999999999999 0.36208299999999993 0.8204219999999998 1.0000\n Br Br9 1.0 0.717394 0.0 0.0 1.0000\n Br Br10 1.0 0.282606 0.0 0.0 1.0000\n Br Br11 1.0 0.4999999999999999 0.17453099999999994 0.377695 1.0000\n Br Br12 1.0 0.0 0.862083 0.679578 1.0000\n N N1 1.0 0.251215 0.851009 0.351926 1.0000\n N N2 1.0 0.24878499999999998 0.35100899999999996 0.148074 1.0000\n N N3 1.0 0.7512149999999999 0.35100899999999996 0.148074 1.0000\n N N4 1.0 0.251215 0.148991 0.648074 1.0000\n N N5 1.0 0.748785 0.851009 0.351926 1.0000\n N N6 1.0 0.7512149999999999 0.648991 0.851926 1.0000\n N N7 1.0 0.24878499999999998 0.648991 0.851926 1.0000\n N N8 1.0 0.748785 0.148991 0.648074 1.0000\n Si Si1 1.0 0.07815909599999998 0.4461135679999999 0.8959838039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a99c164-a7e7-4874-bde5-e99d4af582cd", "mp_id": "mp-1102486", "action_prompt": "Insert a Lu atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.26 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2P2O8\n_chemical_formula_sum \"Sm2 P2 O8\"\n_cell_length_a 5.83727174\n_cell_length_b 5.83727174\n_cell_length_c 5.83727174\n_cell_angle_alpha 106.06663024999999\n_cell_angle_beta 106.06663024999999\n_cell_angle_gamma 116.51870327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.875 0.125 0.25 1.0000\n Sm Sm2 1.0 0.12500000000000003 0.875 0.7500000000000001 1.0000\n P P1 1.0 0.625 0.37499999999999994 0.7500000000000001 1.0000\n P P2 1.0 0.37500000000000006 0.625 0.25 1.0000\n O O1 1.0 0.6424126300000002 0.22004815000000008 0.9223644800000002 1.0000\n O O2 1.0 0.22004814999999994 0.6424126299999999 0.42236447999999993 1.0000\n O O3 1.0 0.22004815 0.29768167 0.07763552 1.0000\n O O4 1.0 0.29768167 0.22004815 0.57763552 1.0000\n O O5 1.0 0.35758837 0.77995185 0.07763552 1.0000\n O O6 1.0 0.77995185 0.35758837 0.57763552 1.0000\n O O7 1.0 0.7799518500000001 0.70231833 0.9223644800000002 1.0000\n O O8 1.0 0.70231833 0.77995185 0.42236447999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2P2O8Lu\n_chemical_formula_sum \"Sm2 P2 O8 Lu1\"\n_cell_length_a 5.83727174\n_cell_length_b 5.83727174\n_cell_length_c 5.83727174\n_cell_angle_alpha 106.06663024999999\n_cell_angle_beta 106.06663024999999\n_cell_angle_gamma 116.51870327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.875 0.125 0.25 1.0000\n Sm Sm2 1.0 0.12500000000000003 0.875 0.7500000000000001 1.0000\n P P1 1.0 0.625 0.37499999999999994 0.7500000000000001 1.0000\n P P2 1.0 0.37500000000000006 0.625 0.25 1.0000\n O O1 1.0 0.6424126300000002 0.22004815000000008 0.9223644800000002 1.0000\n O O2 1.0 0.22004814999999994 0.6424126299999999 0.42236447999999993 1.0000\n O O3 1.0 0.22004815 0.29768167 0.07763552 1.0000\n O O4 1.0 0.29768167 0.22004815 0.57763552 1.0000\n O O5 1.0 0.35758837 0.77995185 0.07763552 1.0000\n O O6 1.0 0.77995185 0.35758837 0.57763552 1.0000\n O O7 1.0 0.7799518500000001 0.70231833 0.9223644800000002 1.0000\n O O8 1.0 0.70231833 0.77995185 0.42236447999999993 1.0000\n Lu Lu1 1.0 0.24840433855000002 0.35758092439000005 0.10917821984000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ede0a404-c4ee-404b-a220-1068a2c066a3", "mp_id": "mp-768947", "action_prompt": "Insert a Ta atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.35 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Zn3Ge4O16\n_chemical_formula_sum \"Li10 Zn3 Ge4 O16\"\n_cell_length_a 5.231285\n_cell_length_b 6.39117044\n_cell_length_c 10.99877016\n_cell_angle_alpha 90.21476274\n_cell_angle_beta 90.37445161\n_cell_angle_gamma 90.42332329000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.690897 0.745334 0.072 1.0000\n Li Li2 1.0 0.32278200000000007 0.4971900000000001 0.164252 1.0000\n Li Li3 1.0 0.8218090000000001 0.9961620000000001 0.331545 1.0000\n Li Li4 1.0 0.192606 0.243378 0.424589 1.0000\n Li Li5 1.0 0.8063500000000001 0.7641710000000002 0.581059 1.0000\n Li Li6 1.0 0.19200800000000004 0.998451 0.662293 1.0000\n Li Li7 1.0 0.9830570000000001 0.221753 0.808353 1.0000\n Li Li8 1.0 0.6439940000000001 0.973515 0.832611 1.0000\n Li Li9 1.0 0.658943 0.520705 0.836269 1.0000\n Li Li10 1.0 0.358927 0.24991400000000003 0.935269 1.0000\n Zn Zn1 1.0 0.32370400000000005 0.001824 0.165523 1.0000\n Zn Zn2 1.0 0.8194650000000001 0.502382 0.330562 1.0000\n Zn Zn3 1.0 0.19514200000000004 0.507032 0.661411 1.0000\n Ge Ge1 1.0 0.829895 0.249315 0.08143 1.0000\n Ge Ge2 1.0 0.324568 0.748821 0.411114 1.0000\n Ge Ge3 1.0 0.685136 0.24928000000000003 0.586998 1.0000\n Ge Ge4 1.0 0.15833300000000003 0.757668 0.913022 1.0000\n O O1 1.0 0.29612 0.747103 0.061999000000000005 1.0000\n O O2 1.0 0.17179 0.250197 0.087887 1.0000\n O O3 1.0 0.711225 0.475056 0.159573 1.0000\n O O4 1.0 0.7121730000000001 0.024305 0.160228 1.0000\n O O5 1.0 0.21083500000000002 0.9764770000000003 0.335689 1.0000\n O O6 1.0 0.21027900000000005 0.519394 0.335953 1.0000\n O O7 1.0 0.666224 0.749463 0.412906 1.0000\n O O8 1.0 0.7962140000000001 0.24671400000000004 0.43449299999999996 1.0000\n O O9 1.0 0.205639 0.758284 0.561766 1.0000\n O O10 1.0 0.342086 0.251437 0.588559 1.0000\n O O11 1.0 0.801504 0.475446 0.668201 1.0000\n O O12 1.0 0.804622 0.03517000000000001 0.671855 1.0000\n O O13 1.0 0.265691 0.9908119999999999 0.8380819999999999 1.0000\n O O14 1.0 0.27148 0.519403 0.837921 1.0000\n O O15 1.0 0.821801 0.752141 0.912308 1.0000\n O O16 1.0 0.725799 0.251705 0.927881 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Zn3Ge4O16Ta\n_chemical_formula_sum \"Li10 Zn3 Ge4 O16 Ta1\"\n_cell_length_a 5.231285\n_cell_length_b 6.39117044\n_cell_length_c 10.99877016\n_cell_angle_alpha 90.21476274\n_cell_angle_beta 90.37445161\n_cell_angle_gamma 90.42332329000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.690897 0.745334 0.072 1.0000\n Li Li2 1.0 0.32278200000000007 0.4971900000000001 0.164252 1.0000\n Li Li3 1.0 0.8218090000000001 0.9961620000000001 0.331545 1.0000\n Li Li4 1.0 0.192606 0.243378 0.424589 1.0000\n Li Li5 1.0 0.8063500000000001 0.7641710000000002 0.581059 1.0000\n Li Li6 1.0 0.19200800000000004 0.998451 0.662293 1.0000\n Li Li7 1.0 0.9830570000000001 0.221753 0.808353 1.0000\n Li Li8 1.0 0.6439940000000001 0.973515 0.832611 1.0000\n Li Li9 1.0 0.658943 0.520705 0.836269 1.0000\n Li Li10 1.0 0.358927 0.24991400000000003 0.935269 1.0000\n Zn Zn1 1.0 0.32370400000000005 0.001824 0.165523 1.0000\n Zn Zn2 1.0 0.8194650000000001 0.502382 0.330562 1.0000\n Zn Zn3 1.0 0.19514200000000004 0.507032 0.661411 1.0000\n Ge Ge1 1.0 0.829895 0.249315 0.08143 1.0000\n Ge Ge2 1.0 0.324568 0.748821 0.411114 1.0000\n Ge Ge3 1.0 0.685136 0.24928000000000003 0.586998 1.0000\n Ge Ge4 1.0 0.15833300000000003 0.757668 0.913022 1.0000\n O O1 1.0 0.29612 0.747103 0.061999000000000005 1.0000\n O O2 1.0 0.17179 0.250197 0.087887 1.0000\n O O3 1.0 0.711225 0.475056 0.159573 1.0000\n O O4 1.0 0.7121730000000001 0.024305 0.160228 1.0000\n O O5 1.0 0.21083500000000002 0.9764770000000003 0.335689 1.0000\n O O6 1.0 0.21027900000000005 0.519394 0.335953 1.0000\n O O7 1.0 0.666224 0.749463 0.412906 1.0000\n O O8 1.0 0.7962140000000001 0.24671400000000004 0.43449299999999996 1.0000\n O O9 1.0 0.205639 0.758284 0.561766 1.0000\n O O10 1.0 0.342086 0.251437 0.588559 1.0000\n O O11 1.0 0.801504 0.475446 0.668201 1.0000\n O O12 1.0 0.804622 0.03517000000000001 0.671855 1.0000\n O O13 1.0 0.265691 0.9908119999999999 0.8380819999999999 1.0000\n O O14 1.0 0.27148 0.519403 0.837921 1.0000\n O O15 1.0 0.821801 0.752141 0.912308 1.0000\n O O16 1.0 0.725799 0.251705 0.927881 1.0000\n Ta Ta1 1.0 0.7271690500000001 0.80723778 0.30000081999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e572119f-797d-4df5-9b01-8b063da108f3", "mp_id": "mp-1174188", "action_prompt": "Insert a Ts atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.48 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10\n_chemical_formula_sum \"Li6 Mn2 Co2 O10\"\n_cell_length_a 2.906382\n_cell_length_b 7.770289890000001\n_cell_length_c 8.28969021\n_cell_angle_alpha 105.28852112000001\n_cell_angle_beta 90.2531899\n_cell_angle_gamma 98.57732250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.662695 0.38439 0.595359 1.0000\n Li Li2 1.0 0.902782 0.802008 0.21902 1.0000\n Li Li3 1.0 0.097218 0.197992 0.78098 1.0000\n Li Li4 1.0 0.337305 0.61561 0.404641 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9167380000000002 0.80524 0.690788 1.0000\n Mn Mn2 1.0 0.083262 0.19476 0.309212 1.0000\n Co Co1 1.0 0.311905 0.60251 0.901281 1.0000\n Co Co2 1.0 0.688095 0.39749 0.098719 1.0000\n O O1 1.0 0.34288200000000013 0.6252700000000002 0.65973 1.0000\n O O2 1.0 0.510889 0.020557000000000002 0.253482 1.0000\n O O3 1.0 0.6949329999999999 0.41257200000000005 0.8556940000000003 1.0000\n O O4 1.0 0.91091 0.797045 0.468552 1.0000\n O O5 1.0 0.07951900000000003 0.21245700000000003 0.064401 1.0000\n O O6 1.0 0.08909 0.202955 0.531448 1.0000\n O O7 1.0 0.305067 0.587428 0.144306 1.0000\n O O8 1.0 0.4891110000000001 0.979443 0.746518 1.0000\n O O9 1.0 0.6571180000000001 0.37473000000000006 0.3402700000000002 1.0000\n O O10 1.0 0.9204810000000001 0.7875430000000001 0.9355990000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10Ts\n_chemical_formula_sum \"Li6 Mn2 Co2 O10 Ts1\"\n_cell_length_a 2.906382\n_cell_length_b 7.770289890000001\n_cell_length_c 8.28969021\n_cell_angle_alpha 105.28852112000001\n_cell_angle_beta 90.2531899\n_cell_angle_gamma 98.57732250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.662695 0.38439 0.595359 1.0000\n Li Li2 1.0 0.902782 0.802008 0.21902 1.0000\n Li Li3 1.0 0.097218 0.197992 0.78098 1.0000\n Li Li4 1.0 0.337305 0.61561 0.404641 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9167380000000002 0.80524 0.690788 1.0000\n Mn Mn2 1.0 0.083262 0.19476 0.309212 1.0000\n Co Co1 1.0 0.311905 0.60251 0.901281 1.0000\n Co Co2 1.0 0.688095 0.39749 0.098719 1.0000\n O O1 1.0 0.34288200000000013 0.6252700000000002 0.65973 1.0000\n O O2 1.0 0.510889 0.020557000000000002 0.253482 1.0000\n O O3 1.0 0.6949329999999999 0.41257200000000005 0.8556940000000003 1.0000\n O O4 1.0 0.91091 0.797045 0.468552 1.0000\n O O5 1.0 0.07951900000000003 0.21245700000000003 0.064401 1.0000\n O O6 1.0 0.08909 0.202955 0.531448 1.0000\n O O7 1.0 0.305067 0.587428 0.144306 1.0000\n O O8 1.0 0.4891110000000001 0.979443 0.746518 1.0000\n O O9 1.0 0.6571180000000001 0.37473000000000006 0.3402700000000002 1.0000\n O O10 1.0 0.9204810000000001 0.7875430000000001 0.9355990000000003 1.0000\n Ts Ts1 1.0 0.36063742800000004 0.395505232 0.59721908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6002f82d-a881-4030-ad22-527ec1302026", "mp_id": "mp-778104", "action_prompt": "Insert a Si atom in the line between atoms at indices 23 and 25, and the inserted atom must be 2.20 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8V8O20\n_chemical_formula_sum \"Na8 V8 O20\"\n_cell_length_a 5.347748\n_cell_length_b 6.609739\n_cell_length_c 17.007004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.776156 0.594501 0.943265 1.0000\n Na Na2 1.0 0.22384399999999996 0.594501 0.443265 1.0000\n Na Na3 1.0 0.276156 0.9054989999999999 0.943265 1.0000\n Na Na4 1.0 0.723844 0.9054989999999999 0.443265 1.0000\n Na Na5 1.0 0.276156 0.094501 0.556735 1.0000\n Na Na6 1.0 0.723844 0.094501 0.056735 1.0000\n Na Na7 1.0 0.776156 0.405499 0.556735 1.0000\n Na Na8 1.0 0.22384399999999996 0.405499 0.056735 1.0000\n V V1 1.0 0.292347 0.594101 0.650609 1.0000\n V V2 1.0 0.707653 0.594101 0.150609 1.0000\n V V3 1.0 0.792347 0.905899 0.650609 1.0000\n V V4 1.0 0.207653 0.905899 0.150609 1.0000\n V V5 1.0 0.207653 0.094101 0.34939100000000006 1.0000\n V V6 1.0 0.792347 0.094101 0.849391 1.0000\n V V7 1.0 0.292347 0.405899 0.849391 1.0000\n V V8 1.0 0.707653 0.405899 0.34939100000000006 1.0000\n O O1 1.0 0.24080899999999997 0.49999999999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7591909999999998 0.49999999999999994 0.25 1.0000\n O O3 1.0 0.219473 0.557337 0.930149 1.0000\n O O4 1.0 0.780527 0.557337 0.430149 1.0000\n O O5 1.0 0.629865 0.657313 0.638252 1.0000\n O O6 1.0 0.370135 0.657313 0.138252 1.0000\n O O7 1.0 0.129865 0.842687 0.638252 1.0000\n O O8 1.0 0.870135 0.842687 0.138252 1.0000\n O O9 1.0 0.719473 0.942663 0.930149 1.0000\n O O10 1.0 0.280527 0.942663 0.430149 1.0000\n O O11 1.0 0.740809 0.0 0.7500000000000003 1.0000\n O O12 1.0 0.259191 0.0 0.25 1.0000\n O O13 1.0 0.719473 0.057337 0.569851 1.0000\n O O14 1.0 0.280527 0.057337 0.069851 1.0000\n O O15 1.0 0.129865 0.157313 0.861748 1.0000\n O O16 1.0 0.870135 0.157313 0.361748 1.0000\n O O17 1.0 0.629865 0.342687 0.861748 1.0000\n O O18 1.0 0.370135 0.342687 0.361748 1.0000\n O O19 1.0 0.219473 0.442663 0.569851 1.0000\n O O20 1.0 0.780527 0.442663 0.069851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8V8O20Si\n_chemical_formula_sum \"Na8 V8 O20 Si1\"\n_cell_length_a 5.347748\n_cell_length_b 6.609739\n_cell_length_c 17.007004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.776156 0.594501 0.943265 1.0000\n Na Na2 1.0 0.22384399999999996 0.594501 0.443265 1.0000\n Na Na3 1.0 0.276156 0.9054989999999999 0.943265 1.0000\n Na Na4 1.0 0.723844 0.9054989999999999 0.443265 1.0000\n Na Na5 1.0 0.276156 0.094501 0.556735 1.0000\n Na Na6 1.0 0.723844 0.094501 0.056735 1.0000\n Na Na7 1.0 0.776156 0.405499 0.556735 1.0000\n Na Na8 1.0 0.22384399999999996 0.405499 0.056735 1.0000\n V V1 1.0 0.292347 0.594101 0.650609 1.0000\n V V2 1.0 0.707653 0.594101 0.150609 1.0000\n V V3 1.0 0.792347 0.905899 0.650609 1.0000\n V V4 1.0 0.207653 0.905899 0.150609 1.0000\n V V5 1.0 0.207653 0.094101 0.34939100000000006 1.0000\n V V6 1.0 0.792347 0.094101 0.849391 1.0000\n V V7 1.0 0.292347 0.405899 0.849391 1.0000\n V V8 1.0 0.707653 0.405899 0.34939100000000006 1.0000\n O O1 1.0 0.24080899999999997 0.49999999999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7591909999999998 0.49999999999999994 0.25 1.0000\n O O3 1.0 0.219473 0.557337 0.930149 1.0000\n O O4 1.0 0.780527 0.557337 0.430149 1.0000\n O O5 1.0 0.629865 0.657313 0.638252 1.0000\n O O6 1.0 0.370135 0.657313 0.138252 1.0000\n O O7 1.0 0.129865 0.842687 0.638252 1.0000\n O O8 1.0 0.870135 0.842687 0.138252 1.0000\n O O9 1.0 0.719473 0.942663 0.930149 1.0000\n O O10 1.0 0.280527 0.942663 0.430149 1.0000\n O O11 1.0 0.740809 0.0 0.7500000000000003 1.0000\n O O12 1.0 0.259191 0.0 0.25 1.0000\n O O13 1.0 0.719473 0.057337 0.569851 1.0000\n O O14 1.0 0.280527 0.057337 0.069851 1.0000\n O O15 1.0 0.129865 0.157313 0.861748 1.0000\n O O16 1.0 0.870135 0.157313 0.361748 1.0000\n O O17 1.0 0.629865 0.342687 0.861748 1.0000\n O O18 1.0 0.370135 0.342687 0.361748 1.0000\n O O19 1.0 0.219473 0.442663 0.569851 1.0000\n O O20 1.0 0.780527 0.442663 0.069851 1.0000\n Si Si1 1.0 0.650800824 0.879878072 0.246837684 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2feae95a-91a9-477b-8546-91cc0716247d", "mp_id": "mp-726132", "action_prompt": "Insert a Sr atom in the line between atoms at indices 5 and 4, and the inserted atom must be 4.79 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2N4Cl10\n_chemical_formula_sum \"Ta2 N4 Cl10\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2N4Cl10Sr\n_chemical_formula_sum \"Ta2 N4 Cl10 Sr1\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n Sr Sr1 1.0 0.2952499999999998 0.7047500000000002 0.4094999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8028b51c-f942-4abc-b2e0-ecc084ae9908", "mp_id": "mp-1214497", "action_prompt": "Insert a Mc atom in the line between atoms at indices 17 and 15, and the inserted atom must be 2.41 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10P6O24F2\n_chemical_formula_sum \"Ba10 P6 O24 F2\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10P6O24F2Mc\n_chemical_formula_sum \"Ba10 P6 O24 F2 Mc1\"\n_cell_length_a 10.36526542\n_cell_length_b 10.36526542\n_cell_length_c 7.792644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.333333 0.000669 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.999331 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.500669 1.0000\n Ba Ba4 1.0 0.666667 0.333333 0.49933099999999986 1.0000\n Ba Ba5 1.0 0.75751 0.012731999999999999 0.75 1.0000\n Ba Ba6 1.0 0.2424900000000001 0.9872679999999999 0.24999999999999992 1.0000\n Ba Ba7 1.0 0.255222 0.24249 0.75 1.0000\n Ba Ba8 1.0 0.7447780000000002 0.75751 0.24999999999999992 1.0000\n Ba Ba9 1.0 0.987268 0.7447779999999999 0.75 1.0000\n Ba Ba10 1.0 0.012732000000000007 0.255222 0.24999999999999992 1.0000\n P P1 1.0 0.601226 0.631879 0.75 1.0000\n P P2 1.0 0.398774 0.368121 0.24999999999999992 1.0000\n P P3 1.0 0.030653000000000038 0.39877399999999996 0.75 1.0000\n P P4 1.0 0.9693470000000002 0.601226 0.24999999999999992 1.0000\n P P5 1.0 0.36812099999999986 0.9693469999999998 0.75 1.0000\n P P6 1.0 0.631879 0.030653 0.24999999999999992 1.0000\n O O1 1.0 0.8585080000000002 0.333519 0.75 1.0000\n O O2 1.0 0.14149200000000003 0.6664809999999999 0.24999999999999992 1.0000\n O O3 1.0 0.47501000000000004 0.14149199999999998 0.75 1.0000\n O O4 1.0 0.5249900000000001 0.858508 0.24999999999999992 1.0000\n O O5 1.0 0.6664810000000001 0.52499 0.75 1.0000\n O O6 1.0 0.333519 0.47501 0.24999999999999992 1.0000\n O O7 1.0 0.427172 0.540947 0.75 1.0000\n O O8 1.0 0.5728280000000001 0.459053 0.24999999999999992 1.0000\n O O9 1.0 0.11377500000000002 0.572828 0.75 1.0000\n O O10 1.0 0.8862250000000002 0.427172 0.24999999999999992 1.0000\n O O11 1.0 0.459053 0.886225 0.75 1.0000\n O O12 1.0 0.540947 0.113775 0.24999999999999992 1.0000\n O O13 1.0 0.6537040000000001 0.733438 0.9127529999999997 1.0000\n O O14 1.0 0.34629600000000005 0.266562 0.08724699999999996 1.0000\n O O15 1.0 0.07973300000000004 0.346296 0.9127529999999997 1.0000\n O O16 1.0 0.34629600000000005 0.266562 0.4127529999999998 1.0000\n O O17 1.0 0.9202670000000001 0.653704 0.08724699999999996 1.0000\n O O18 1.0 0.6537040000000001 0.733438 0.5872469999999996 1.0000\n O O19 1.0 0.26656200000000013 0.9202670000000001 0.9127529999999997 1.0000\n O O20 1.0 0.9202670000000001 0.653704 0.4127529999999998 1.0000\n O O21 1.0 0.7334380000000001 0.079733 0.08724699999999996 1.0000\n O O22 1.0 0.07973300000000004 0.346296 0.5872469999999996 1.0000\n O O23 1.0 0.7334380000000001 0.079733 0.4127529999999998 1.0000\n O O24 1.0 0.26656200000000013 0.9202670000000001 0.5872469999999996 1.0000\n F F1 1.0 0.0 0.0 0.75 1.0000\n F F2 1.0 0.0 0.0 0.24999999999999992 1.0000\n Mc Mc1 1.0 0.25820410600000004 0.5151539359999999 0.24999999999999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15dfd239-30be-4b4f-8636-de8dac55c6fe", "mp_id": "mp-1520242", "action_prompt": "Insert a At atom in the line between atoms at indices 7 and 1, and the inserted atom must be 1.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaNaPrSeO6\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaNaPrSeO6At\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6 At1\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n At At1 1.0 0.4193138545700001 0.7291861454299999 0.41931385457000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "effce191-5f87-466d-bde3-698c49d6fa19", "mp_id": "mp-2713621", "action_prompt": "Insert a Si atom in the line between atoms at indices 4 and 1, and the inserted atom must be 1.50 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48Si\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si9 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n Si Si9 1.0 0.5487238764199999 0.23520824470000004 0.6993936513400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a3fa02c-5b14-4245-915b-056978a7f7ac", "mp_id": "mp-1213326", "action_prompt": "Insert a At atom in the line between atoms at indices 33 and 9, and the inserted atom must be 5.15 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Tm2Nb12Br36\n_chemical_formula_sum \"Cs2 Tm2 Nb12 Br36\"\n_cell_length_a 9.8943093\n_cell_length_b 9.8943093\n_cell_length_c 18.473738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999529\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.333333 0.666667 0.75 1.0000\n Cs Cs2 1.0 0.666667 0.333333 0.25 1.0000\n Tm Tm1 1.0 0.666667 0.333333 0.75 1.0000\n Tm Tm2 1.0 0.333333 0.666667 0.25 1.0000\n Nb Nb1 1.0 0.849728 0.039217 0.565391 1.0000\n Nb Nb2 1.0 0.15027199999999996 0.960783 0.434609 1.0000\n Nb Nb3 1.0 0.960783 0.810511 0.565391 1.0000\n Nb Nb4 1.0 0.849728 0.810511 0.934609 1.0000\n Nb Nb5 1.0 0.039216999999999995 0.189489 0.434609 1.0000\n Nb Nb6 1.0 0.150272 0.189489 0.065391 1.0000\n Nb Nb7 1.0 0.189489 0.150272 0.565391 1.0000\n Nb Nb8 1.0 0.960783 0.150272 0.934609 1.0000\n Nb Nb9 1.0 0.8105109999999999 0.849728 0.434609 1.0000\n Nb Nb10 1.0 0.039216999999999995 0.849728 0.065391 1.0000\n Nb Nb11 1.0 0.189489 0.039217 0.934609 1.0000\n Nb Nb12 1.0 0.8105109999999999 0.960783 0.065391 1.0000\n Br Br1 1.0 0.636221 0.087436 0.662238 1.0000\n Br Br2 1.0 0.363779 0.912564 0.337762 1.0000\n Br Br3 1.0 0.9125640000000002 0.548785 0.662238 1.0000\n Br Br4 1.0 0.636221 0.548785 0.837762 1.0000\n Br Br5 1.0 0.08743599999999999 0.451215 0.337762 1.0000\n Br Br6 1.0 0.363779 0.451215 0.162238 1.0000\n Br Br7 1.0 0.451215 0.363779 0.662238 1.0000\n Br Br8 1.0 0.9125640000000002 0.363779 0.837762 1.0000\n Br Br9 1.0 0.548785 0.636221 0.337762 1.0000\n Br Br10 1.0 0.08743599999999997 0.636221 0.162238 1.0000\n Br Br11 1.0 0.451215 0.087436 0.837762 1.0000\n Br Br12 1.0 0.548785 0.912564 0.162238 1.0000\n Br Br13 1.0 0.047005000000000005 0.23354 0.660146 1.0000\n Br Br14 1.0 0.952995 0.76646 0.339854 1.0000\n Br Br15 1.0 0.76646 0.813465 0.660146 1.0000\n Br Br16 1.0 0.04700499999999989 0.813465 0.839854 1.0000\n Br Br17 1.0 0.23354 0.186535 0.339854 1.0000\n Br Br18 1.0 0.952995 0.186535 0.160146 1.0000\n Br Br19 1.0 0.18653499999999995 0.9529949999999999 0.660146 1.0000\n Br Br20 1.0 0.76646 0.9529949999999999 0.839854 1.0000\n Br Br21 1.0 0.8134649999999999 0.047005 0.339854 1.0000\n Br Br22 1.0 0.23354 0.047005 0.160146 1.0000\n Br Br23 1.0 0.18653500000000003 0.23354 0.839854 1.0000\n Br Br24 1.0 0.8134649999999999 0.76646 0.160146 1.0000\n Br Br25 1.0 0.277953 0.418049 0.50125 1.0000\n Br Br26 1.0 0.722047 0.581951 0.49874999999999997 1.0000\n Br Br27 1.0 0.581951 0.859904 0.50125 1.0000\n Br Br28 1.0 0.27795299999999995 0.859904 0.99875 1.0000\n Br Br29 1.0 0.418049 0.140096 0.49874999999999997 1.0000\n Br Br30 1.0 0.722047 0.140096 0.00125 1.0000\n Br Br31 1.0 0.14009600000000003 0.722047 0.50125 1.0000\n Br Br32 1.0 0.581951 0.722047 0.99875 1.0000\n Br Br33 1.0 0.8599040000000001 0.277953 0.49874999999999997 1.0000\n Br Br34 1.0 0.418049 0.277953 0.00125 1.0000\n Br Br35 1.0 0.14009600000000003 0.418049 0.99875 1.0000\n Br Br36 1.0 0.8599040000000001 0.581951 0.00125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Tm2Nb12Br36At\n_chemical_formula_sum \"Cs2 Tm2 Nb12 Br36 At1\"\n_cell_length_a 9.8943093\n_cell_length_b 9.8943093\n_cell_length_c 18.473738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999529\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.333333 0.666667 0.75 1.0000\n Cs Cs2 1.0 0.666667 0.333333 0.25 1.0000\n Tm Tm1 1.0 0.666667 0.333333 0.75 1.0000\n Tm Tm2 1.0 0.333333 0.666667 0.25 1.0000\n Nb Nb1 1.0 0.849728 0.039217 0.565391 1.0000\n Nb Nb2 1.0 0.15027199999999996 0.960783 0.434609 1.0000\n Nb Nb3 1.0 0.960783 0.810511 0.565391 1.0000\n Nb Nb4 1.0 0.849728 0.810511 0.934609 1.0000\n Nb Nb5 1.0 0.039216999999999995 0.189489 0.434609 1.0000\n Nb Nb6 1.0 0.150272 0.189489 0.065391 1.0000\n Nb Nb7 1.0 0.189489 0.150272 0.565391 1.0000\n Nb Nb8 1.0 0.960783 0.150272 0.934609 1.0000\n Nb Nb9 1.0 0.8105109999999999 0.849728 0.434609 1.0000\n Nb Nb10 1.0 0.039216999999999995 0.849728 0.065391 1.0000\n Nb Nb11 1.0 0.189489 0.039217 0.934609 1.0000\n Nb Nb12 1.0 0.8105109999999999 0.960783 0.065391 1.0000\n Br Br1 1.0 0.636221 0.087436 0.662238 1.0000\n Br Br2 1.0 0.363779 0.912564 0.337762 1.0000\n Br Br3 1.0 0.9125640000000002 0.548785 0.662238 1.0000\n Br Br4 1.0 0.636221 0.548785 0.837762 1.0000\n Br Br5 1.0 0.08743599999999999 0.451215 0.337762 1.0000\n Br Br6 1.0 0.363779 0.451215 0.162238 1.0000\n Br Br7 1.0 0.451215 0.363779 0.662238 1.0000\n Br Br8 1.0 0.9125640000000002 0.363779 0.837762 1.0000\n Br Br9 1.0 0.548785 0.636221 0.337762 1.0000\n Br Br10 1.0 0.08743599999999997 0.636221 0.162238 1.0000\n Br Br11 1.0 0.451215 0.087436 0.837762 1.0000\n Br Br12 1.0 0.548785 0.912564 0.162238 1.0000\n Br Br13 1.0 0.047005000000000005 0.23354 0.660146 1.0000\n Br Br14 1.0 0.952995 0.76646 0.339854 1.0000\n Br Br15 1.0 0.76646 0.813465 0.660146 1.0000\n Br Br16 1.0 0.04700499999999989 0.813465 0.839854 1.0000\n Br Br17 1.0 0.23354 0.186535 0.339854 1.0000\n Br Br18 1.0 0.952995 0.186535 0.160146 1.0000\n Br Br19 1.0 0.18653499999999995 0.9529949999999999 0.660146 1.0000\n Br Br20 1.0 0.76646 0.9529949999999999 0.839854 1.0000\n Br Br21 1.0 0.8134649999999999 0.047005 0.339854 1.0000\n Br Br22 1.0 0.23354 0.047005 0.160146 1.0000\n Br Br23 1.0 0.18653500000000003 0.23354 0.839854 1.0000\n Br Br24 1.0 0.8134649999999999 0.76646 0.160146 1.0000\n Br Br25 1.0 0.277953 0.418049 0.50125 1.0000\n Br Br26 1.0 0.722047 0.581951 0.49874999999999997 1.0000\n Br Br27 1.0 0.581951 0.859904 0.50125 1.0000\n Br Br28 1.0 0.27795299999999995 0.859904 0.99875 1.0000\n Br Br29 1.0 0.418049 0.140096 0.49874999999999997 1.0000\n Br Br30 1.0 0.722047 0.140096 0.00125 1.0000\n Br Br31 1.0 0.14009600000000003 0.722047 0.50125 1.0000\n Br Br32 1.0 0.581951 0.722047 0.99875 1.0000\n Br Br33 1.0 0.8599040000000001 0.277953 0.49874999999999997 1.0000\n Br Br34 1.0 0.418049 0.277953 0.00125 1.0000\n Br Br35 1.0 0.14009600000000003 0.418049 0.99875 1.0000\n Br Br36 1.0 0.8599040000000001 0.581951 0.00125 1.0000\n At At1 1.0 0.44567406400000004 0.188401928 0.10026083999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8bfc6514-c6f7-418e-8feb-0e1ab2cb2ce3", "mp_id": "mp-1103985", "action_prompt": "Insert a W atom in the line between atoms at indices 0 and 12, and the inserted atom must be 2.31 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd9Pt6\n_chemical_formula_sum \"Nd9 Pt6\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd9Pt6W\n_chemical_formula_sum \"Nd9 Pt6 W1\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n W W1 1.0 0.012108701190000052 0.23586551231999997 0.11652136158000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0fa84e98-331b-45a0-84d0-36b49e267823", "mp_id": "mp-2227842", "action_prompt": "Insert a Au atom in the line between atoms at indices 5 and 7, and the inserted atom must be 0.41 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgBi4O8\n_chemical_formula_sum \"Mg1 Bi4 O8\"\n_cell_length_a 5.62608818\n_cell_length_b 7.93709688\n_cell_length_c 7.528547720000001\n_cell_angle_alpha 65.96628476\n_cell_angle_beta 55.84103581000001\n_cell_angle_gamma 52.855121849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18605775 0.054131530000000004 0.00686035 1.0000\n Bi Bi1 1.0 0.4436123199999999 0.25379603 0.16199716 1.0000\n Bi Bi2 1.0 0.8055786000000001 0.02462150000000002 0.5646887499999999 1.0000\n Bi Bi3 1.0 0.65002173 0.58036079 0.17292052 1.0000\n Bi Bi4 1.0 0.6180102800000001 0.58543222 0.6756975199999998 1.0000\n O O1 1.0 0.31490063000000007 0.43561316 0.37338843999999993 1.0000\n O O2 1.0 0.2246572400000001 0.51895167 0.9564637999999999 1.0000\n O O3 1.0 0.30926426999999995 0.7725397 0.4855559 1.0000\n O O4 1.0 0.9364678900000001 0.31201656000000005 0.3537414099999999 1.0000\n O O5 1.0 0.5019586 0.8502715300000001 0.78684694 1.0000\n O O6 1.0 0.8399847100000002 0.33707773999999996 0.94611653 1.0000\n O O7 1.0 0.8409487899999998 0.9912071000000001 0.27303695 1.0000\n O O8 1.0 0.5561292100000002 0.03986048 0.99856475 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgBi4O8Au\n_chemical_formula_sum \"Mg1 Bi4 O8 Au1\"\n_cell_length_a 5.62608818\n_cell_length_b 7.93709688\n_cell_length_c 7.528547720000001\n_cell_angle_alpha 65.96628476\n_cell_angle_beta 55.84103581000001\n_cell_angle_gamma 52.855121849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18605775 0.054131530000000004 0.00686035 1.0000\n Bi Bi1 1.0 0.4436123199999999 0.25379603 0.16199716 1.0000\n Bi Bi2 1.0 0.8055786000000001 0.02462150000000002 0.5646887499999999 1.0000\n Bi Bi3 1.0 0.65002173 0.58036079 0.17292052 1.0000\n Bi Bi4 1.0 0.6180102800000001 0.58543222 0.6756975199999998 1.0000\n O O1 1.0 0.31490063000000007 0.43561316 0.37338843999999993 1.0000\n O O2 1.0 0.2246572400000001 0.51895167 0.9564637999999999 1.0000\n O O3 1.0 0.30926426999999995 0.7725397 0.4855559 1.0000\n O O4 1.0 0.9364678900000001 0.31201656000000005 0.3537414099999999 1.0000\n O O5 1.0 0.5019586 0.8502715300000001 0.78684694 1.0000\n O O6 1.0 0.8399847100000002 0.33707773999999996 0.94611653 1.0000\n O O7 1.0 0.8409487899999998 0.9912071000000001 0.27303695 1.0000\n O O8 1.0 0.5561292100000002 0.03986048 0.99856475 1.0000\n Au Au1 1.0 0.31415099412000014 0.48042438981999996 0.38830671217999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b1e28f3-6cdd-433f-bdd9-5beb28751e7d", "mp_id": "mp-1027965", "action_prompt": "Insert a At atom in the line between atoms at indices 1 and 9, and the inserted atom must be 0.59 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum \"Y1 Mg14 Ga1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14GaAt\n_chemical_formula_sum \"Y1 Mg14 Ga1 At1\"\n_cell_length_a 6.4783171\n_cell_length_b 6.2636730499999995\n_cell_length_c 10.37809344\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.90990617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.15175835 0.32587867 0.125 1.0000\n Mg Mg1 1.0 0.16651579999999996 0.3332574 0.625 1.0000\n Mg Mg2 1.0 0.16147090000000008 0.83073495 0.625 1.0000\n Mg Mg3 1.0 0.64965758 0.31846769 0.125 1.0000\n Mg Mg4 1.0 0.6653904899999998 0.33670727 0.625 1.0000\n Mg Mg5 1.0 0.64965758 0.8311889 0.125 1.0000\n Mg Mg6 1.0 0.6653904899999998 0.82868221 0.625 1.0000\n Mg Mg7 1.0 0.33686515 0.16635705 0.37936254 1.0000\n Mg Mg8 1.0 0.33686515 0.16635705 0.8706374599999999 1.0000\n Mg Mg9 1.0 0.33686515 0.6705091 0.37936254 1.0000\n Mg Mg10 1.0 0.33686515 0.6705091 0.8706374599999999 1.0000\n Mg Mg11 1.0 0.83287568 0.16643834 0.38420127 1.0000\n Mg Mg12 1.0 0.83287568 0.16643834 0.86579873 1.0000\n Mg Mg13 1.0 0.84414022 0.67207061 0.36209262 1.0000\n Mg Mg14 1.0 0.84414022 0.67207061 0.88790738 1.0000\n Ga Ga1 1.0 0.18866643999999996 0.8443327200000003 0.125 1.0000\n At At1 1.0 0.19854147779999998 0.3966607196 0.57882015752 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11baf95d-a4fd-4192-8426-4860da00980d", "mp_id": "mp-2958", "action_prompt": "Insert a Te atom in the line between atoms at indices 3 and 2, and the inserted atom must be 0.95 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2B4C4\n_chemical_formula_sum \"Dy2 B4 C4\"\n_cell_length_a 3.57203823\n_cell_length_b 5.33014105\n_cell_length_c 5.33014105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.49999999999999994 0.63635982 0.13635982 1.0000\n B B2 1.0 0.49999999999999994 0.8636401800000001 0.63635982 1.0000\n B B3 1.0 0.49999999999999994 0.36364018 0.8636401800000001 1.0000\n B B4 1.0 0.49999999999999994 0.13635982 0.36364018 1.0000\n C C1 1.0 0.49999999999999994 0.66229957 0.83770043 1.0000\n C C2 1.0 0.49999999999999994 0.83770043 0.33770043 1.0000\n C C3 1.0 0.49999999999999994 0.16229957 0.66229957 1.0000\n C C4 1.0 0.49999999999999994 0.33770043 0.16229957 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2B4C4Te\n_chemical_formula_sum \"Dy2 B4 C4 Te1\"\n_cell_length_a 3.57203823\n_cell_length_b 5.33014105\n_cell_length_c 5.33014105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Dy Dy2 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.49999999999999994 0.63635982 0.13635982 1.0000\n B B2 1.0 0.49999999999999994 0.8636401800000001 0.63635982 1.0000\n B B3 1.0 0.49999999999999994 0.36364018 0.8636401800000001 1.0000\n B B4 1.0 0.49999999999999994 0.13635982 0.36364018 1.0000\n C C1 1.0 0.49999999999999994 0.66229957 0.83770043 1.0000\n C C2 1.0 0.49999999999999994 0.83770043 0.33770043 1.0000\n C C3 1.0 0.49999999999999994 0.16229957 0.66229957 1.0000\n C C4 1.0 0.49999999999999994 0.33770043 0.16229957 1.0000\n Te Te1 1.0 0.49999999999999994 0.79000134336 0.47435982000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dd8d3a6-9b9d-43be-8e23-ba70980e8a90", "mp_id": "mp-542012", "action_prompt": "Insert a Cs atom in the line between atoms at indices 34 and 22, and the inserted atom must be 3.29 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Hf6S28\n_chemical_formula_sum \"Rb8 Hf6 S28\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Hf6S28Cs\n_chemical_formula_sum \"Rb8 Hf6 S28 Cs1\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n Cs Cs1 1.0 0.70750499728 0.6732318273999999 0.7945172047199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fc7ac94-aa83-4b1a-8234-be21e901348d", "mp_id": "mp-1075015", "action_prompt": "Insert a Rb atom in the line between atoms at indices 13 and 2, and the inserted atom must be 4.40 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6Si8\n_chemical_formula_sum \"Mg6 Si8\"\n_cell_length_a 5.044503\n_cell_length_b 7.35325489\n_cell_length_c 7.916554249999999\n_cell_angle_alpha 74.21862641\n_cell_angle_beta 71.62100249\n_cell_angle_gamma 83.72573839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7059120000000001 0.9745950000000002 0.5813469999999996 1.0000\n Mg Mg2 1.0 0.327734 0.7145719999999999 0.514712 1.0000\n Mg Mg3 1.0 0.553983 0.68834 0.125244 1.0000\n Mg Mg4 1.0 0.7877450000000001 0.27573800000000015 0.07980399999999996 1.0000\n Mg Mg5 1.0 0.9117670000000001 0.37899099999999997 0.603596 1.0000\n Mg Mg6 1.0 0.09381700000000008 0.9351500000000005 0.8579109999999996 1.0000\n Si Si1 1.0 0.09940499999999998 0.5607080000000003 0.05864699999999998 1.0000\n Si Si2 1.0 0.17000599999999993 0.011811999999999994 0.212233 1.0000\n Si Si3 1.0 0.32724700000000007 0.35132700000000006 0.7715219999999999 1.0000\n Si Si4 1.0 0.529704 0.6210610000000003 0.8069769999999997 1.0000\n Si Si5 1.0 0.9524909999999999 0.704276 0.318126 1.0000\n Si Si6 1.0 0.505452 0.3591130000000002 0.428753 1.0000\n Si Si7 1.0 0.23814099999999994 0.09613600000000003 0.466467 1.0000\n Si Si8 1.0 0.5432150000000001 0.07462800000000006 0.9280139999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6Si8Rb\n_chemical_formula_sum \"Mg6 Si8 Rb1\"\n_cell_length_a 5.044503\n_cell_length_b 7.35325489\n_cell_length_c 7.916554249999999\n_cell_angle_alpha 74.21862641\n_cell_angle_beta 71.62100249\n_cell_angle_gamma 83.72573839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7059120000000001 0.9745950000000002 0.5813469999999996 1.0000\n Mg Mg2 1.0 0.327734 0.7145719999999999 0.514712 1.0000\n Mg Mg3 1.0 0.553983 0.68834 0.125244 1.0000\n Mg Mg4 1.0 0.7877450000000001 0.27573800000000015 0.07980399999999996 1.0000\n Mg Mg5 1.0 0.9117670000000001 0.37899099999999997 0.603596 1.0000\n Mg Mg6 1.0 0.09381700000000008 0.9351500000000005 0.8579109999999996 1.0000\n Si Si1 1.0 0.09940499999999998 0.5607080000000003 0.05864699999999998 1.0000\n Si Si2 1.0 0.17000599999999993 0.011811999999999994 0.212233 1.0000\n Si Si3 1.0 0.32724700000000007 0.35132700000000006 0.7715219999999999 1.0000\n Si Si4 1.0 0.529704 0.6210610000000003 0.8069769999999997 1.0000\n Si Si5 1.0 0.9524909999999999 0.704276 0.318126 1.0000\n Si Si6 1.0 0.505452 0.3591130000000002 0.428753 1.0000\n Si Si7 1.0 0.23814099999999994 0.09613600000000003 0.466467 1.0000\n Si Si8 1.0 0.5432150000000001 0.07462800000000006 0.9280139999999997 1.0000\n Rb Rb1 1.0 0.5502788080000001 0.477223072 0.40139687999999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8623bd7-8ff5-4de7-898b-64d4e57e14e8", "mp_id": "mp-17822", "action_prompt": "Insert a Sc atom in the line between atoms at indices 16 and 20, and the inserted atom must be 1.09 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Mo4O24\n_chemical_formula_sum \"Dy8 Mo4 O24\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Mo4O24Sc\n_chemical_formula_sum \"Dy8 Mo4 O24 Sc1\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n Sc Sc1 1.0 0.16266580669999997 0.6672143289400002 0.29290710024 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e6dfef6-e99d-4cf8-be28-22436e11c667", "mp_id": "mp-1212718", "action_prompt": "Insert a Tb atom in the line between atoms at indices 4 and 17, and the inserted atom must be 4.67 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga12Te12Br4\n_chemical_formula_sum \"Ga12 Te12 Br4\"\n_cell_length_a 4.11658704\n_cell_length_b 11.12482074\n_cell_length_c 19.49617953\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.75 0.825495 0.50583285 1.0000\n Ga Ga2 1.0 0.25 0.17450499999999997 0.49416715 1.0000\n Ga Ga3 1.0 0.25 0.674505 0.00583285 1.0000\n Ga Ga4 1.0 0.75 0.325495 0.9941671499999999 1.0000\n Ga Ga5 1.0 0.75 0.94112078 0.39981303 1.0000\n Ga Ga6 1.0 0.25 0.05887922 0.60018697 1.0000\n Ga Ga7 1.0 0.25 0.55887922 0.89981303 1.0000\n Ga Ga8 1.0 0.75 0.44112077999999993 0.10018697 1.0000\n Ga Ga9 1.0 0.75 0.84233707 0.86515865 1.0000\n Ga Ga10 1.0 0.25 0.15766293 0.13484135 1.0000\n Ga Ga11 1.0 0.25 0.6576629299999999 0.36515865 1.0000\n Ga Ga12 1.0 0.75 0.34233706999999997 0.63484135 1.0000\n Te Te1 1.0 0.75 0.7666291699999997 0.30534901 1.0000\n Te Te2 1.0 0.25 0.23337083 0.69465099 1.0000\n Te Te3 1.0 0.25 0.73337083 0.80534901 1.0000\n Te Te4 1.0 0.75 0.26662917 0.19465099 1.0000\n Te Te5 1.0 0.75 0.83000308 0.00062002 1.0000\n Te Te6 1.0 0.25 0.16999692 0.99937998 1.0000\n Te Te7 1.0 0.25 0.6699969199999999 0.50062002 1.0000\n Te Te8 1.0 0.75 0.33000307999999995 0.49937997999999995 1.0000\n Te Te9 1.0 0.75 0.91561974 0.63181659 1.0000\n Te Te10 1.0 0.25 0.08438026 0.36818341 1.0000\n Te Te11 1.0 0.25 0.5843802599999999 0.13181659 1.0000\n Te Te12 1.0 0.75 0.41561974 0.86818341 1.0000\n Br Br1 1.0 0.75 0.54439223 0.66839067 1.0000\n Br Br2 1.0 0.25 0.45560777 0.33160933 1.0000\n Br Br3 1.0 0.25 0.9556077699999997 0.16839067 1.0000\n Br Br4 1.0 0.75 0.04439222999999999 0.83160933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga12Te12Br4Tb\n_chemical_formula_sum \"Ga12 Te12 Br4 Tb1\"\n_cell_length_a 4.11658704\n_cell_length_b 11.12482074\n_cell_length_c 19.49617953\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.75 0.825495 0.50583285 1.0000\n Ga Ga2 1.0 0.25 0.17450499999999997 0.49416715 1.0000\n Ga Ga3 1.0 0.25 0.674505 0.00583285 1.0000\n Ga Ga4 1.0 0.75 0.325495 0.9941671499999999 1.0000\n Ga Ga5 1.0 0.75 0.94112078 0.39981303 1.0000\n Ga Ga6 1.0 0.25 0.05887922 0.60018697 1.0000\n Ga Ga7 1.0 0.25 0.55887922 0.89981303 1.0000\n Ga Ga8 1.0 0.75 0.44112077999999993 0.10018697 1.0000\n Ga Ga9 1.0 0.75 0.84233707 0.86515865 1.0000\n Ga Ga10 1.0 0.25 0.15766293 0.13484135 1.0000\n Ga Ga11 1.0 0.25 0.6576629299999999 0.36515865 1.0000\n Ga Ga12 1.0 0.75 0.34233706999999997 0.63484135 1.0000\n Te Te1 1.0 0.75 0.7666291699999997 0.30534901 1.0000\n Te Te2 1.0 0.25 0.23337083 0.69465099 1.0000\n Te Te3 1.0 0.25 0.73337083 0.80534901 1.0000\n Te Te4 1.0 0.75 0.26662917 0.19465099 1.0000\n Te Te5 1.0 0.75 0.83000308 0.00062002 1.0000\n Te Te6 1.0 0.25 0.16999692 0.99937998 1.0000\n Te Te7 1.0 0.25 0.6699969199999999 0.50062002 1.0000\n Te Te8 1.0 0.75 0.33000307999999995 0.49937997999999995 1.0000\n Te Te9 1.0 0.75 0.91561974 0.63181659 1.0000\n Te Te10 1.0 0.25 0.08438026 0.36818341 1.0000\n Te Te11 1.0 0.25 0.5843802599999999 0.13181659 1.0000\n Te Te12 1.0 0.75 0.41561974 0.86818341 1.0000\n Br Br1 1.0 0.75 0.54439223 0.66839067 1.0000\n Br Br2 1.0 0.25 0.45560777 0.33160933 1.0000\n Br Br3 1.0 0.25 0.9556077699999997 0.16839067 1.0000\n Br Br4 1.0 0.75 0.04439222999999999 0.83160933 1.0000\n Tb Tb1 1.0 0.5904999999999999 0.69513226866 0.59107488705 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "effe49e9-015a-4124-b1d0-3b77ba489e8e", "mp_id": "mp-1200154", "action_prompt": "Insert a Mg atom in the line between atoms at indices 0 and 39, and the inserted atom must be 3.91 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8Pb4O32\n_chemical_formula_sum \"P8 Pb4 O32\"\n_cell_length_a 7.8682906\n_cell_length_b 8.05711769\n_cell_length_c 11.840985\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.23814935\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.632313 0.957449 0.63784 1.0000\n P P2 1.0 0.132313 0.457449 0.86216 1.0000\n P P3 1.0 0.36768700000000015 0.042551 0.3621599999999999 1.0000\n P P4 1.0 0.8676870000000003 0.542551 0.13784 1.0000\n P P5 1.0 0.577245 0.285929 0.539916 1.0000\n P P6 1.0 0.07724500000000008 0.785929 0.960084 1.0000\n P P7 1.0 0.422755 0.714071 0.460084 1.0000\n P P8 1.0 0.9227550000000003 0.214071 0.039916 1.0000\n Pb Pb1 1.0 0.11968600000000004 0.296276 0.556827 1.0000\n Pb Pb2 1.0 0.619686 0.796276 0.943173 1.0000\n Pb Pb3 1.0 0.8803140000000006 0.703724 0.44317300000000004 1.0000\n Pb Pb4 1.0 0.38031400000000015 0.203724 0.056827 1.0000\n O O1 1.0 0.463243 0.7880719999999998 0.588191 1.0000\n O O2 1.0 0.9632430000000003 0.288072 0.9118089999999999 1.0000\n O O3 1.0 0.536757 0.211928 0.411809 1.0000\n O O4 1.0 0.03675700000000002 0.711928 0.08819100000000002 1.0000\n O O5 1.0 0.8003870000000003 0.987247 0.568142 1.0000\n O O6 1.0 0.3003870000000002 0.487247 0.931858 1.0000\n O O7 1.0 0.199613 0.012753 0.431858 1.0000\n O O8 1.0 0.699613 0.512753 0.068142 1.0000\n O O9 1.0 0.132937 0.432436 0.736547 1.0000\n O O10 1.0 0.632937 0.932436 0.763453 1.0000\n O O11 1.0 0.8670630000000004 0.567564 0.263453 1.0000\n O O12 1.0 0.367063 0.06756399999999999 0.236547 1.0000\n O O13 1.0 0.5538700000000003 0.11544 0.617042 1.0000\n O O14 1.0 0.05386999999999999 0.61544 0.882958 1.0000\n O O15 1.0 0.44613000000000014 0.8845599999999999 0.382958 1.0000\n O O16 1.0 0.94613 0.38456 0.117042 1.0000\n O O17 1.0 0.7741390000000004 0.4135539999999999 0.540026 1.0000\n O O18 1.0 0.2741390000000002 0.913554 0.959974 1.0000\n O O19 1.0 0.225861 0.586446 0.459974 1.0000\n O O20 1.0 0.725861 0.086446 0.040026 1.0000\n O O21 1.0 0.43358100000000016 0.352967 0.581683 1.0000\n O O22 1.0 0.933581 0.852967 0.9183169999999999 1.0000\n O O23 1.0 0.5664190000000003 0.647033 0.418317 1.0000\n O O24 1.0 0.06641900000000005 0.147033 0.081683 1.0000\n O O25 1.0 0.045933999999999996 0.833933 0.671979 1.0000\n O O26 1.0 0.5459340000000004 0.333933 0.8280209999999999 1.0000\n O O27 1.0 0.9540660000000003 0.166067 0.328021 1.0000\n O O28 1.0 0.45406599999999997 0.6660669999999999 0.17197899999999997 1.0000\n O O29 1.0 0.13793899999999992 0.991248 0.6908350000000001 1.0000\n O O30 1.0 0.637939 0.491248 0.8091649999999999 1.0000\n O O31 1.0 0.8620610000000002 0.008752 0.309165 1.0000\n O O32 1.0 0.3620610000000002 0.508752 0.190835 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8Pb4O32Mg\n_chemical_formula_sum \"P8 Pb4 O32 Mg1\"\n_cell_length_a 7.8682906\n_cell_length_b 8.05711769\n_cell_length_c 11.840985\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.23814935\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.632313 0.957449 0.63784 1.0000\n P P2 1.0 0.132313 0.457449 0.86216 1.0000\n P P3 1.0 0.36768700000000015 0.042551 0.3621599999999999 1.0000\n P P4 1.0 0.8676870000000003 0.542551 0.13784 1.0000\n P P5 1.0 0.577245 0.285929 0.539916 1.0000\n P P6 1.0 0.07724500000000008 0.785929 0.960084 1.0000\n P P7 1.0 0.422755 0.714071 0.460084 1.0000\n P P8 1.0 0.9227550000000003 0.214071 0.039916 1.0000\n Pb Pb1 1.0 0.11968600000000004 0.296276 0.556827 1.0000\n Pb Pb2 1.0 0.619686 0.796276 0.943173 1.0000\n Pb Pb3 1.0 0.8803140000000006 0.703724 0.44317300000000004 1.0000\n Pb Pb4 1.0 0.38031400000000015 0.203724 0.056827 1.0000\n O O1 1.0 0.463243 0.7880719999999998 0.588191 1.0000\n O O2 1.0 0.9632430000000003 0.288072 0.9118089999999999 1.0000\n O O3 1.0 0.536757 0.211928 0.411809 1.0000\n O O4 1.0 0.03675700000000002 0.711928 0.08819100000000002 1.0000\n O O5 1.0 0.8003870000000003 0.987247 0.568142 1.0000\n O O6 1.0 0.3003870000000002 0.487247 0.931858 1.0000\n O O7 1.0 0.199613 0.012753 0.431858 1.0000\n O O8 1.0 0.699613 0.512753 0.068142 1.0000\n O O9 1.0 0.132937 0.432436 0.736547 1.0000\n O O10 1.0 0.632937 0.932436 0.763453 1.0000\n O O11 1.0 0.8670630000000004 0.567564 0.263453 1.0000\n O O12 1.0 0.367063 0.06756399999999999 0.236547 1.0000\n O O13 1.0 0.5538700000000003 0.11544 0.617042 1.0000\n O O14 1.0 0.05386999999999999 0.61544 0.882958 1.0000\n O O15 1.0 0.44613000000000014 0.8845599999999999 0.382958 1.0000\n O O16 1.0 0.94613 0.38456 0.117042 1.0000\n O O17 1.0 0.7741390000000004 0.4135539999999999 0.540026 1.0000\n O O18 1.0 0.2741390000000002 0.913554 0.959974 1.0000\n O O19 1.0 0.225861 0.586446 0.459974 1.0000\n O O20 1.0 0.725861 0.086446 0.040026 1.0000\n O O21 1.0 0.43358100000000016 0.352967 0.581683 1.0000\n O O22 1.0 0.933581 0.852967 0.9183169999999999 1.0000\n O O23 1.0 0.5664190000000003 0.647033 0.418317 1.0000\n O O24 1.0 0.06641900000000005 0.147033 0.081683 1.0000\n O O25 1.0 0.045933999999999996 0.833933 0.671979 1.0000\n O O26 1.0 0.5459340000000004 0.333933 0.8280209999999999 1.0000\n O O27 1.0 0.9540660000000003 0.166067 0.328021 1.0000\n O O28 1.0 0.45406599999999997 0.6660669999999999 0.17197899999999997 1.0000\n O O29 1.0 0.13793899999999992 0.991248 0.6908350000000001 1.0000\n O O30 1.0 0.637939 0.491248 0.8091649999999999 1.0000\n O O31 1.0 0.8620610000000002 0.008752 0.309165 1.0000\n O O32 1.0 0.3620610000000002 0.508752 0.190835 1.0000\n Mg Mg1 1.0 0.5153829679999999 0.766302408 0.33223518399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9743a90-3950-4c43-8b4a-260b1c06275a", "mp_id": "mp-1105573", "action_prompt": "Insert a Po atom in the line between atoms at indices 6 and 11, and the inserted atom must be 3.47 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Gd2Ga2Te10\n_chemical_formula_sum \"Ba4 Gd2 Ga2 Te10\"\n_cell_length_a 7.886872\n_cell_length_b 9.38563543\n_cell_length_c 10.21431839\n_cell_angle_alpha 103.46426365\n_cell_angle_beta 103.16181235\n_cell_angle_gamma 107.37670959999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3549840000000002 0.514436 0.711516 1.0000\n Ba Ba2 1.0 0.645016 0.48556400000000005 0.288484 1.0000\n Ba Ba3 1.0 0.638516 0.9808780000000001 0.2918 1.0000\n Ba Ba4 1.0 0.36148400000000014 0.019121999999999972 0.7082 1.0000\n Gd Gd1 1.0 0.9987120000000004 0.733341 0.998684 1.0000\n Gd Gd2 1.0 0.001288000000000011 0.266659 0.001316 1.0000\n Ga Ga1 1.0 0.8082060000000005 0.873461 0.688111 1.0000\n Ga Ga2 1.0 0.19179400000000008 0.12653900000000004 0.311889 1.0000\n Te Te1 1.0 0.48383200000000015 0.741007 0.490869 1.0000\n Te Te2 1.0 0.516168 0.258993 0.509131 1.0000\n Te Te3 1.0 0.9872440000000001 0.674338 0.680218 1.0000\n Te Te4 1.0 0.012755999999999998 0.325662 0.319782 1.0000\n Te Te5 1.0 0.9871620000000003 0.16034400000000004 0.6829 1.0000\n Te Te6 1.0 0.012838000000000037 0.839656 0.3171 1.0000\n Te Te7 1.0 0.6977070000000003 0.408196 0.9426539999999999 1.0000\n Te Te8 1.0 0.302293 0.591804 0.057345999999999994 1.0000\n Te Te9 1.0 0.7077240000000005 0.9093170000000002 0.9299650000000002 1.0000\n Te Te10 1.0 0.292276 0.090683 0.070035 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Gd2Ga2Te10Po\n_chemical_formula_sum \"Ba4 Gd2 Ga2 Te10 Po1\"\n_cell_length_a 7.886872\n_cell_length_b 9.38563543\n_cell_length_c 10.21431839\n_cell_angle_alpha 103.46426365\n_cell_angle_beta 103.16181235\n_cell_angle_gamma 107.37670959999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3549840000000002 0.514436 0.711516 1.0000\n Ba Ba2 1.0 0.645016 0.48556400000000005 0.288484 1.0000\n Ba Ba3 1.0 0.638516 0.9808780000000001 0.2918 1.0000\n Ba Ba4 1.0 0.36148400000000014 0.019121999999999972 0.7082 1.0000\n Gd Gd1 1.0 0.9987120000000004 0.733341 0.998684 1.0000\n Gd Gd2 1.0 0.001288000000000011 0.266659 0.001316 1.0000\n Ga Ga1 1.0 0.8082060000000005 0.873461 0.688111 1.0000\n Ga Ga2 1.0 0.19179400000000008 0.12653900000000004 0.311889 1.0000\n Te Te1 1.0 0.48383200000000015 0.741007 0.490869 1.0000\n Te Te2 1.0 0.516168 0.258993 0.509131 1.0000\n Te Te3 1.0 0.9872440000000001 0.674338 0.680218 1.0000\n Te Te4 1.0 0.012755999999999998 0.325662 0.319782 1.0000\n Te Te5 1.0 0.9871620000000003 0.16034400000000004 0.6829 1.0000\n Te Te6 1.0 0.012838000000000037 0.839656 0.3171 1.0000\n Te Te7 1.0 0.6977070000000003 0.408196 0.9426539999999999 1.0000\n Te Te8 1.0 0.302293 0.591804 0.057345999999999994 1.0000\n Te Te9 1.0 0.7077240000000005 0.9093170000000002 0.9299650000000002 1.0000\n Te Te10 1.0 0.292276 0.090683 0.070035 1.0000\n Po Po1 1.0 0.37627665000000016 0.576006143 0.488108353 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94b616c6-e8bf-4ad7-a15e-9e81941d2a9f", "mp_id": "mp-2219347", "action_prompt": "Insert a Ts atom in the line between atoms at indices 1 and 5, and the inserted atom must be 8.72 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4Ts\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4 Ts1\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n Ts Ts1 1.0 0.3330078880000001 0.666018104 0.501749848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "270b8e59-4086-4425-9e81-89339ff96fb6", "mp_id": "mp-1237261", "action_prompt": "Insert a Ir atom in the line between atoms at indices 15 and 10, and the inserted atom must be 1.14 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3MnF12\n_chemical_formula_sum \"Ba3 Mn1 F12\"\n_cell_length_a 8.16736363\n_cell_length_b 8.16736363\n_cell_length_c 6.800095679999999\n_cell_angle_alpha 88.67356185\n_cell_angle_beta 88.67356185\n_cell_angle_gamma 119.35473064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 5.309688806707864e-18 3.8989747848393164e-18 0.4999999999999998 1.0000\n Ba Ba2 1.0 5.437363021512275e-17 0.5 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.139911 0.28136 0.223194 1.0000\n F F2 1.0 0.8600890000000001 0.71864 0.776806 1.0000\n F F3 1.0 0.723375 0.2921950000000001 0.22070399999999998 1.0000\n F F4 1.0 0.7186400000000006 0.8600890000000003 0.776806 1.0000\n F F5 1.0 0.2766250000000001 0.7078050000000002 0.779296 1.0000\n F F6 1.0 0.28136 0.1399110000000001 0.223194 1.0000\n F F7 1.0 0.014630000000000035 0.19598000000000007 0.8360119999999999 1.0000\n F F8 1.0 0.7078050000000004 0.276625 0.779296 1.0000\n F F9 1.0 0.9853699999999999 0.80402 0.16398799999999994 1.0000\n F F10 1.0 0.29219500000000015 0.7233750000000003 0.22070399999999998 1.0000\n F F11 1.0 0.8040200000000001 0.9853700000000003 0.16398799999999994 1.0000\n F F12 1.0 0.19598000000000007 0.014630000000000002 0.8360119999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3MnF12Ir\n_chemical_formula_sum \"Ba3 Mn1 F12 Ir1\"\n_cell_length_a 8.16736363\n_cell_length_b 8.16736363\n_cell_length_c 6.800095679999999\n_cell_angle_alpha 88.67356185\n_cell_angle_beta 88.67356185\n_cell_angle_gamma 119.35473064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 5.309688806707864e-18 3.8989747848393164e-18 0.4999999999999998 1.0000\n Ba Ba2 1.0 5.437363021512275e-17 0.5 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.139911 0.28136 0.223194 1.0000\n F F2 1.0 0.8600890000000001 0.71864 0.776806 1.0000\n F F3 1.0 0.723375 0.2921950000000001 0.22070399999999998 1.0000\n F F4 1.0 0.7186400000000006 0.8600890000000003 0.776806 1.0000\n F F5 1.0 0.2766250000000001 0.7078050000000002 0.779296 1.0000\n F F6 1.0 0.28136 0.1399110000000001 0.223194 1.0000\n F F7 1.0 0.014630000000000035 0.19598000000000007 0.8360119999999999 1.0000\n F F8 1.0 0.7078050000000004 0.276625 0.779296 1.0000\n F F9 1.0 0.9853699999999999 0.80402 0.16398799999999994 1.0000\n F F10 1.0 0.29219500000000015 0.7233750000000003 0.22070399999999998 1.0000\n F F11 1.0 0.8040200000000001 0.9853700000000003 0.16398799999999994 1.0000\n F F12 1.0 0.19598000000000007 0.014630000000000002 0.8360119999999999 1.0000\n Ir Ir1 1.0 0.11527925000000004 0.09533075000000005 0.8360119999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ab1695a-be7e-4be2-a7a9-9329612ad96b", "mp_id": "mp-672679", "action_prompt": "Insert a He atom in the line between atoms at indices 20 and 18, and the inserted atom must be 1.16 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y16In4Ir4\n_chemical_formula_sum \"Y16 In4 Ir4\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y16In4Ir4He\n_chemical_formula_sum \"Y16 In4 Ir4 He1\"\n_cell_length_a 9.68633742\n_cell_length_b 9.68635535\n_cell_length_c 9.68635539\n_cell_angle_alpha 59.999905070000004\n_cell_angle_beta 59.99984649\n_cell_angle_gamma 59.999844679999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.80812387 0.19187954999999995 0.8081145000000001 1.0000\n Y Y2 1.0 0.94080522 0.55919783 0.55920185 1.0000\n Y Y3 1.0 0.5591963299999999 0.9408026499999999 0.5592036600000003 1.0000\n Y Y4 1.0 0.80812357 0.19187893 0.19188322 1.0000\n Y Y5 1.0 0.19187904999999997 0.80812362 0.19188400000000008 1.0000\n Y Y6 1.0 0.3487565200000001 0.9537015899999999 0.34877217000000016 1.0000\n Y Y7 1.0 0.94080375 0.940799 0.55919878 1.0000\n Y Y8 1.0 0.5591965699999997 0.9408039200000001 0.94079637 1.0000\n Y Y9 1.0 0.19187955999999984 0.8081237899999998 0.8081130100000004 1.0000\n Y Y10 1.0 0.3487621699999998 0.3487659699999999 0.9536967800000004 1.0000\n Y Y11 1.0 0.5591998399999999 0.55920285 0.94079748 1.0000\n Y Y12 1.0 0.34876121 0.34876489 0.34877665 1.0000\n Y Y13 1.0 0.19188133999999996 0.19188201999999996 0.8081179 1.0000\n Y Y14 1.0 0.8081186999999995 0.80811951 0.1918815600000001 1.0000\n Y Y15 1.0 0.9408062 0.55919786 0.94079386 1.0000\n Y Y16 1.0 0.9537061799999998 0.3487577299999999 0.34876920000000017 1.0000\n In In1 1.0 0.5830961999999997 0.5830943099999998 0.5830926600000004 1.0000\n In In2 1.0 0.5830965099999998 0.2507171099999999 0.5830927700000004 1.0000\n In In3 1.0 0.5830960500000003 0.5830940399999996 0.25071661 1.0000\n In In4 1.0 0.2507175699999999 0.5830950199999999 0.5830932600000003 1.0000\n Ir Ir1 1.0 0.14071922999999995 0.14072047 0.57783974 1.0000\n Ir Ir2 1.0 0.57783832 0.14071979 0.14072179 1.0000\n Ir Ir3 1.0 0.14071918999999997 0.57783836 0.14072223 1.0000\n Ir Ir4 1.0 0.14071884999999987 0.14072019999999996 0.14072196 1.0000\n He He1 1.0 0.22388607216 0.22388670115999995 0.51634059156 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d5d0f50-ee0d-4926-a2e4-f2ba94ad29f2", "mp_id": "mp-1228441", "action_prompt": "Insert a Sg atom in the line between atoms at indices 3 and 27, and the inserted atom must be 2.96 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba7Hg31\n_chemical_formula_sum \"Ba7 Hg31\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba7Hg31Sg\n_chemical_formula_sum \"Ba7 Hg31 Sg1\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n Sg Sg1 1.0 0.4897778405000001 0.46238835525 0.586922222 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f34fbacb-3fe7-4de0-9520-152e1df68822", "mp_id": "mp-1111648", "action_prompt": "Insert a Po atom in the line between atoms at indices 6 and 3, and the inserted atom must be 2.81 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaDyCl6\n_chemical_formula_sum \"K2 Na1 Dy1 Cl6\"\n_cell_length_a 7.58312909\n_cell_length_b 7.58312909\n_cell_length_c 7.58312909\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Na Na1 1.0 0.4999999999999998 0.5000000000000001 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7550510000000001 0.24494900000000003 0.24494899999999997 1.0000\n Cl Cl2 1.0 0.24494899999999997 0.244949 0.7550510000000001 1.0000\n Cl Cl3 1.0 0.24494899999999997 0.755051 0.7550510000000001 1.0000\n Cl Cl4 1.0 0.24494899999999992 0.7550510000000001 0.24494899999999997 1.0000\n Cl Cl5 1.0 0.7550510000000001 0.244949 0.7550510000000001 1.0000\n Cl Cl6 1.0 0.7550510000000001 0.7550510000000001 0.24494899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaDyCl6Po\n_chemical_formula_sum \"K2 Na1 Dy1 Cl6 Po1\"\n_cell_length_a 7.58312909\n_cell_length_b 7.58312909\n_cell_length_c 7.58312909\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Na Na1 1.0 0.4999999999999998 0.5000000000000001 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7550510000000001 0.24494900000000003 0.24494899999999997 1.0000\n Cl Cl2 1.0 0.24494899999999997 0.244949 0.7550510000000001 1.0000\n Cl Cl3 1.0 0.24494899999999997 0.755051 0.7550510000000001 1.0000\n Cl Cl4 1.0 0.24494899999999992 0.7550510000000001 0.24494899999999997 1.0000\n Cl Cl5 1.0 0.7550510000000001 0.244949 0.7550510000000001 1.0000\n Cl Cl6 1.0 0.7550510000000001 0.7550510000000001 0.24494899999999997 1.0000\n Po Po1 1.0 0.18297690300000005 0.564023097 0.5640230970000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13dd1d44-abce-4741-a24b-4b3cda3296e3", "mp_id": "mp-1201281", "action_prompt": "Insert a Re atom in the line between atoms at indices 0 and 33, and the inserted atom must be 1.89 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Np4Mo4O28Re\n_chemical_formula_sum \"Cs4 Np4 Mo4 O28 Re1\"\n_cell_length_a 8.198976\n_cell_length_b 9.448569\n_cell_length_c 10.543912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.75 0.066879 1.0000\n Cs Cs2 1.0 0.0 0.75 0.43312100000000003 1.0000\n Cs Cs3 1.0 0.4999999999999999 0.25 0.933121 1.0000\n Cs Cs4 1.0 0.0 0.25 0.566879 1.0000\n Np Np1 1.0 0.25 0.068988 0.25 1.0000\n Np Np2 1.0 0.75 0.43101200000000006 0.25 1.0000\n Np Np3 1.0 0.75 0.9310119999999998 0.7500000000000001 1.0000\n Np Np4 1.0 0.25 0.568988 0.7500000000000001 1.0000\n Mo Mo1 1.0 0.0 0.75 0.04590000000000001 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.75 0.45410000000000006 1.0000\n Mo Mo3 1.0 0.0 0.25 0.9541000000000001 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.25 0.5459 1.0000\n O O1 1.0 0.43881800000000015 0.05347099999999999 0.15987800000000002 1.0000\n O O2 1.0 0.561182 0.44652899999999995 0.15987800000000002 1.0000\n O O3 1.0 0.06118200000000001 0.05347099999999999 0.340122 1.0000\n O O4 1.0 0.9388180000000004 0.44652899999999995 0.340122 1.0000\n O O5 1.0 0.561182 0.946529 0.840122 1.0000\n O O6 1.0 0.43881800000000015 0.553471 0.840122 1.0000\n O O7 1.0 0.9388180000000004 0.946529 0.659878 1.0000\n O O8 1.0 0.06118200000000001 0.553471 0.659878 1.0000\n O O9 1.0 0.136687 0.851337 0.14547800000000002 1.0000\n O O10 1.0 0.8633130000000003 0.648663 0.14547800000000002 1.0000\n O O11 1.0 0.363313 0.851337 0.354522 1.0000\n O O12 1.0 0.636687 0.648663 0.354522 1.0000\n O O13 1.0 0.8633130000000003 0.148663 0.854522 1.0000\n O O14 1.0 0.136687 0.351337 0.854522 1.0000\n O O15 1.0 0.636687 0.148663 0.645478 1.0000\n O O16 1.0 0.363313 0.351337 0.645478 1.0000\n O O17 1.0 0.878911 0.865487 0.9496850000000001 1.0000\n O O18 1.0 0.12108900000000004 0.634513 0.9496850000000001 1.0000\n O O19 1.0 0.621089 0.865487 0.550315 1.0000\n O O20 1.0 0.378911 0.634513 0.550315 1.0000\n O O21 1.0 0.12108900000000004 0.134513 0.050315 1.0000\n O O22 1.0 0.878911 0.365487 0.050315 1.0000\n O O23 1.0 0.378911 0.134513 0.449685 1.0000\n O O24 1.0 0.621089 0.365487 0.449685 1.0000\n O O25 1.0 0.25 0.26743 0.25 1.0000\n O O26 1.0 0.75 0.23257 0.25 1.0000\n O O27 1.0 0.75 0.73257 0.7500000000000001 1.0000\n O O28 1.0 0.25 0.76743 0.7500000000000001 1.0000\n Re Re1 1.0 0.6496698449999999 0.598117365 0.06033621999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a61dcc4-7c7d-45b0-8ace-69d6243c87f9", "mp_id": "mp-1208464", "action_prompt": "Insert a Np atom in the line between atoms at indices 8 and 17, and the inserted atom must be 1.66 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb16Mg4Co4\n_chemical_formula_sum \"Tb16 Mg4 Co4\"\n_cell_length_a 9.56896751\n_cell_length_b 9.56904036\n_cell_length_c 9.56899201\n_cell_angle_alpha 59.99933482000001\n_cell_angle_beta 59.99902591000001\n_cell_angle_gamma 59.99920851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.8136101300000003 0.18639076000000002 0.1863941 1.0000\n Tb Tb2 1.0 0.18639001000000002 0.8136104200000001 0.81361227 1.0000\n Tb Tb3 1.0 0.18639093000000004 0.8136106 0.18639002999999993 1.0000\n Tb Tb4 1.0 0.8136105600000001 0.18638948000000014 0.8136086299999997 1.0000\n Tb Tb5 1.0 0.1863938600000001 0.18639001000000022 0.8136097399999996 1.0000\n Tb Tb6 1.0 0.8136123699999999 0.8136096500000003 0.18638961999999992 1.0000\n Tb Tb7 1.0 0.9380852600000001 0.5619130500000004 0.56191336 1.0000\n Tb Tb8 1.0 0.5619169499999997 0.9380836200000007 0.9380801399999996 1.0000\n Tb Tb9 1.0 0.5619167400000001 0.9380830800000002 0.56191891 1.0000\n Tb Tb10 1.0 0.93808523 0.56191368 0.9380865099999999 1.0000\n Tb Tb11 1.0 0.56191462 0.56191588 0.9380839299999997 1.0000\n Tb Tb12 1.0 0.9380809699999998 0.93808542 0.56191678 1.0000\n Tb Tb13 1.0 0.34390730999999997 0.34390589 0.34390784 1.0000\n Tb Tb14 1.0 0.34390645000000014 0.3439045700000002 0.9682802499999996 1.0000\n Tb Tb15 1.0 0.34390681999999995 0.96827635 0.34390725 1.0000\n Tb Tb16 1.0 0.9682803600000001 0.3439043500000002 0.3439065 1.0000\n Mg Mg1 1.0 0.57867679 0.57867462 0.57867655 1.0000\n Mg Mg2 1.0 0.5786853500000001 0.5786843 0.26395342 1.0000\n Mg Mg3 1.0 0.5786826400000002 0.26395838 0.57868368 1.0000\n Mg Mg4 1.0 0.2639558400000001 0.5786822700000002 0.5786849999999997 1.0000\n Co Co1 1.0 0.1405288 0.14053251000000003 0.14052921 1.0000\n Co Co2 1.0 0.14052679 0.14053436000000002 0.57840772 1.0000\n Co Co3 1.0 0.14052756000000008 0.57840944 0.1405323199999999 1.0000\n Co Co4 1.0 0.57840668 0.1405322900000001 0.14052923 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb16Mg4Co4Np\n_chemical_formula_sum \"Tb16 Mg4 Co4 Np1\"\n_cell_length_a 9.56896751\n_cell_length_b 9.56904036\n_cell_length_c 9.56899201\n_cell_angle_alpha 59.99933482000001\n_cell_angle_beta 59.99902591000001\n_cell_angle_gamma 59.99920851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.8136101300000003 0.18639076000000002 0.1863941 1.0000\n Tb Tb2 1.0 0.18639001000000002 0.8136104200000001 0.81361227 1.0000\n Tb Tb3 1.0 0.18639093000000004 0.8136106 0.18639002999999993 1.0000\n Tb Tb4 1.0 0.8136105600000001 0.18638948000000014 0.8136086299999997 1.0000\n Tb Tb5 1.0 0.1863938600000001 0.18639001000000022 0.8136097399999996 1.0000\n Tb Tb6 1.0 0.8136123699999999 0.8136096500000003 0.18638961999999992 1.0000\n Tb Tb7 1.0 0.9380852600000001 0.5619130500000004 0.56191336 1.0000\n Tb Tb8 1.0 0.5619169499999997 0.9380836200000007 0.9380801399999996 1.0000\n Tb Tb9 1.0 0.5619167400000001 0.9380830800000002 0.56191891 1.0000\n Tb Tb10 1.0 0.93808523 0.56191368 0.9380865099999999 1.0000\n Tb Tb11 1.0 0.56191462 0.56191588 0.9380839299999997 1.0000\n Tb Tb12 1.0 0.9380809699999998 0.93808542 0.56191678 1.0000\n Tb Tb13 1.0 0.34390730999999997 0.34390589 0.34390784 1.0000\n Tb Tb14 1.0 0.34390645000000014 0.3439045700000002 0.9682802499999996 1.0000\n Tb Tb15 1.0 0.34390681999999995 0.96827635 0.34390725 1.0000\n Tb Tb16 1.0 0.9682803600000001 0.3439043500000002 0.3439065 1.0000\n Mg Mg1 1.0 0.57867679 0.57867462 0.57867655 1.0000\n Mg Mg2 1.0 0.5786853500000001 0.5786843 0.26395342 1.0000\n Mg Mg3 1.0 0.5786826400000002 0.26395838 0.57868368 1.0000\n Mg Mg4 1.0 0.2639558400000001 0.5786822700000002 0.5786849999999997 1.0000\n Co Co1 1.0 0.1405288 0.14053251000000003 0.14052921 1.0000\n Co Co2 1.0 0.14052679 0.14053436000000002 0.57840772 1.0000\n Co Co3 1.0 0.14052756000000008 0.57840944 0.1405323199999999 1.0000\n Co Co4 1.0 0.57840668 0.1405322900000001 0.14052923 1.0000\n Np Np1 1.0 0.5671150091000001 0.8266694582000003 0.4695496081 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "889db19d-ab46-49ca-858f-609ac56b15db", "mp_id": "mp-1222170", "action_prompt": "Insert a Bh atom in the line between atoms at indices 5 and 12, and the inserted atom must be 0.98 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg3MnNi3O8\n_chemical_formula_sum \"Mg3 Mn1 Ni3 O8\"\n_cell_length_a 5.94826563\n_cell_length_b 5.94826563\n_cell_length_c 5.948265850000001\n_cell_angle_alpha 60.51667304000001\n_cell_angle_beta 60.51667304000001\n_cell_angle_gamma 60.51667251000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.5 2.144132520955709e-17 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 2.144132520955709e-17 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.74889 0.7488900000000002 0.74889 1.0000\n O O2 1.0 0.25111000000000006 0.25111 0.25111 1.0000\n O O3 1.0 0.770507 0.7705069999999999 0.23031799999999997 1.0000\n O O4 1.0 0.23031800000000002 0.7705070000000003 0.7705069999999999 1.0000\n O O5 1.0 0.770507 0.23031800000000005 0.7705069999999999 1.0000\n O O6 1.0 0.22949300000000009 0.22949300000000006 0.769682 1.0000\n O O7 1.0 0.769682 0.22949300000000003 0.229493 1.0000\n O O8 1.0 0.22949300000000003 0.769682 0.229493 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg3MnNi3O8Bh\n_chemical_formula_sum \"Mg3 Mn1 Ni3 O8 Bh1\"\n_cell_length_a 5.94826563\n_cell_length_b 5.94826563\n_cell_length_c 5.948265850000001\n_cell_angle_alpha 60.51667304000001\n_cell_angle_beta 60.51667304000001\n_cell_angle_gamma 60.51667251000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.5 2.144132520955709e-17 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 2.144132520955709e-17 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.74889 0.7488900000000002 0.74889 1.0000\n O O2 1.0 0.25111000000000006 0.25111 0.25111 1.0000\n O O3 1.0 0.770507 0.7705069999999999 0.23031799999999997 1.0000\n O O4 1.0 0.23031800000000002 0.7705070000000003 0.7705069999999999 1.0000\n O O5 1.0 0.770507 0.23031800000000005 0.7705069999999999 1.0000\n O O6 1.0 0.22949300000000009 0.22949300000000006 0.769682 1.0000\n O O7 1.0 0.769682 0.22949300000000003 0.229493 1.0000\n O O8 1.0 0.22949300000000003 0.769682 0.229493 1.0000\n Bh Bh1 1.0 0.443464037 0.047964037000000015 0.16086353799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9516b20-764f-4761-befc-5d13957dfa5a", "mp_id": "mp-559052", "action_prompt": "Insert a Cs atom in the line between atoms at indices 15 and 5, and the inserted atom must be 3.06 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28Cs\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28 Cs1\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n Cs Cs1 1.0 0.55442654 0.5641015460000001 0.118428404 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e523cb4f-35c3-47ca-89b1-83eefcc73715", "mp_id": "mp-2715422", "action_prompt": "Insert a Nh atom in the line between atoms at indices 77 and 71, and the inserted atom must be 6.08 angstrom from atom at 77 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48Nh\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48 Nh1\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n Nh Nh1 1.0 0.7249950261999999 0.5266156935199999 0.5734495982000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba21a237-a148-4ef9-9e24-f2916dcaeca1", "mp_id": "mp-1249486", "action_prompt": "Insert a Te atom in the line between atoms at indices 71 and 32, and the inserted atom must be 3.92 angstrom from atom at 71 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12Si12O48\n_chemical_formula_sum \"Mn12 Si12 O48\"\n_cell_length_a 10.01614152\n_cell_length_b 10.01614152\n_cell_length_c 10.01614152\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.375 0.125 0.25 1.0000\n Mn Mn2 1.0 0.75 0.125 0.375 1.0000\n Mn Mn3 1.0 0.25 0.375 0.125 1.0000\n Mn Mn4 1.0 0.375 0.75 0.125 1.0000\n Mn Mn5 1.0 0.12499999999999989 0.375 0.75 1.0000\n Mn Mn6 1.0 0.12499999999999997 0.25 0.375 1.0000\n Mn Mn7 1.0 0.625 0.25 0.875 1.0000\n Mn Mn8 1.0 0.24999999999999994 0.8749999999999999 0.625 1.0000\n Mn Mn9 1.0 0.625 0.8749999999999999 0.75 1.0000\n Mn Mn10 1.0 0.8749999999999999 0.625 0.25 1.0000\n Mn Mn11 1.0 0.8749999999999999 0.75 0.625 1.0000\n Mn Mn12 1.0 0.75 0.625 0.875 1.0000\n Si Si1 1.0 0.625 0.375 0.25 1.0000\n Si Si2 1.0 0.8749999999999999 0.125 0.75 1.0000\n Si Si3 1.0 0.25 0.625 0.375 1.0000\n Si Si4 1.0 0.625 0.75 0.375 1.0000\n Si Si5 1.0 0.375 0.25 0.625 1.0000\n Si Si6 1.0 0.375 0.625 0.75 1.0000\n Si Si7 1.0 0.25 0.125 0.875 1.0000\n Si Si8 1.0 0.12499999999999986 0.8749999999999999 0.25 1.0000\n Si Si9 1.0 0.75 0.375 0.625 1.0000\n Si Si10 1.0 0.8749999999999999 0.25 0.125 1.0000\n Si Si11 1.0 0.75 0.8749999999999999 0.125 1.0000\n Si Si12 1.0 0.12499999999999997 0.75 0.875 1.0000\n O O1 1.0 0.589934 0.8969230000000001 0.366976 1.0000\n O O2 1.0 0.366976 0.589934 0.896923 1.0000\n O O3 1.0 0.277042 0.306989 0.910066 1.0000\n O O4 1.0 0.47005299999999994 0.603077 0.193011 1.0000\n O O5 1.0 0.30698900000000007 0.8969230000000001 0.029947 1.0000\n O O6 1.0 0.13302400000000003 0.029947000000000036 0.222958 1.0000\n O O7 1.0 0.366976 0.277042 0.470053 1.0000\n O O8 1.0 0.8969229999999999 0.366976 0.589934 1.0000\n O O9 1.0 0.193011 0.222958 0.589934 1.0000\n O O10 1.0 0.47005299999999994 0.36697599999999997 0.277042 1.0000\n O O11 1.0 0.8969229999999999 0.029947 0.306989 1.0000\n O O12 1.0 0.603077 0.9100660000000002 0.133024 1.0000\n O O13 1.0 0.9100660000000002 0.13302399999999998 0.603077 1.0000\n O O14 1.0 0.277042 0.470053 0.366976 1.0000\n O O15 1.0 0.589934 0.19301100000000002 0.222958 1.0000\n O O16 1.0 0.22295799999999996 0.589934 0.193011 1.0000\n O O17 1.0 0.029947 0.30698900000000007 0.896923 1.0000\n O O18 1.0 0.9100660000000002 0.277042 0.306989 1.0000\n O O19 1.0 0.029946999999999994 0.222958 0.133024 1.0000\n O O20 1.0 0.806989 0.7770420000000001 0.410066 1.0000\n O O21 1.0 0.193011 0.470053 0.603077 1.0000\n O O22 1.0 0.603077 0.19301100000000002 0.470053 1.0000\n O O23 1.0 0.22295799999999996 0.13302399999999998 0.029947 1.0000\n O O24 1.0 0.133024 0.603077 0.910066 1.0000\n O O25 1.0 0.41006600000000004 0.103077 0.633024 1.0000\n O O26 1.0 0.633024 0.410066 0.103077 1.0000\n O O27 1.0 0.7229579999999999 0.693011 0.08993399999999996 1.0000\n O O28 1.0 0.5299469999999998 0.396923 0.8069889999999997 1.0000\n O O29 1.0 0.6930110000000002 0.10307700000000015 0.970053 1.0000\n O O30 1.0 0.8669760000000001 0.970053 0.777042 1.0000\n O O31 1.0 0.633024 0.722958 0.529947 1.0000\n O O32 1.0 0.10307699999999997 0.633024 0.410066 1.0000\n O O33 1.0 0.8669759999999999 0.396923 0.08993399999999996 1.0000\n O O34 1.0 0.777042 0.866976 0.970053 1.0000\n O O35 1.0 0.3969230000000001 0.806989 0.529947 1.0000\n O O36 1.0 0.6930109999999999 0.08993399999999997 0.722958 1.0000\n O O37 1.0 0.806989 0.529947 0.396923 1.0000\n O O38 1.0 0.9700530000000003 0.7770420000000001 0.866976 1.0000\n O O39 1.0 0.08993399999999993 0.722958 0.693011 1.0000\n O O40 1.0 0.970053 0.693011 0.103077 1.0000\n O O41 1.0 0.777042 0.4100659999999999 0.8069889999999997 1.0000\n O O42 1.0 0.41006600000000004 0.806989 0.777042 1.0000\n O O43 1.0 0.722958 0.529947 0.633024 1.0000\n O O44 1.0 0.08993400000000003 0.866976 0.396923 1.0000\n O O45 1.0 0.396923 0.08993400000000001 0.866976 1.0000\n O O46 1.0 0.10307699999999993 0.970053 0.693011 1.0000\n O O47 1.0 0.529947 0.633024 0.722958 1.0000\n O O48 1.0 0.30698900000000007 0.9100660000000002 0.277042 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12Si12O48Te\n_chemical_formula_sum \"Mn12 Si12 O48 Te1\"\n_cell_length_a 10.01614152\n_cell_length_b 10.01614152\n_cell_length_c 10.01614152\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.375 0.125 0.25 1.0000\n Mn Mn2 1.0 0.75 0.125 0.375 1.0000\n Mn Mn3 1.0 0.25 0.375 0.125 1.0000\n Mn Mn4 1.0 0.375 0.75 0.125 1.0000\n Mn Mn5 1.0 0.12499999999999989 0.375 0.75 1.0000\n Mn Mn6 1.0 0.12499999999999997 0.25 0.375 1.0000\n Mn Mn7 1.0 0.625 0.25 0.875 1.0000\n Mn Mn8 1.0 0.24999999999999994 0.8749999999999999 0.625 1.0000\n Mn Mn9 1.0 0.625 0.8749999999999999 0.75 1.0000\n Mn Mn10 1.0 0.8749999999999999 0.625 0.25 1.0000\n Mn Mn11 1.0 0.8749999999999999 0.75 0.625 1.0000\n Mn Mn12 1.0 0.75 0.625 0.875 1.0000\n Si Si1 1.0 0.625 0.375 0.25 1.0000\n Si Si2 1.0 0.8749999999999999 0.125 0.75 1.0000\n Si Si3 1.0 0.25 0.625 0.375 1.0000\n Si Si4 1.0 0.625 0.75 0.375 1.0000\n Si Si5 1.0 0.375 0.25 0.625 1.0000\n Si Si6 1.0 0.375 0.625 0.75 1.0000\n Si Si7 1.0 0.25 0.125 0.875 1.0000\n Si Si8 1.0 0.12499999999999986 0.8749999999999999 0.25 1.0000\n Si Si9 1.0 0.75 0.375 0.625 1.0000\n Si Si10 1.0 0.8749999999999999 0.25 0.125 1.0000\n Si Si11 1.0 0.75 0.8749999999999999 0.125 1.0000\n Si Si12 1.0 0.12499999999999997 0.75 0.875 1.0000\n O O1 1.0 0.589934 0.8969230000000001 0.366976 1.0000\n O O2 1.0 0.366976 0.589934 0.896923 1.0000\n O O3 1.0 0.277042 0.306989 0.910066 1.0000\n O O4 1.0 0.47005299999999994 0.603077 0.193011 1.0000\n O O5 1.0 0.30698900000000007 0.8969230000000001 0.029947 1.0000\n O O6 1.0 0.13302400000000003 0.029947000000000036 0.222958 1.0000\n O O7 1.0 0.366976 0.277042 0.470053 1.0000\n O O8 1.0 0.8969229999999999 0.366976 0.589934 1.0000\n O O9 1.0 0.193011 0.222958 0.589934 1.0000\n O O10 1.0 0.47005299999999994 0.36697599999999997 0.277042 1.0000\n O O11 1.0 0.8969229999999999 0.029947 0.306989 1.0000\n O O12 1.0 0.603077 0.9100660000000002 0.133024 1.0000\n O O13 1.0 0.9100660000000002 0.13302399999999998 0.603077 1.0000\n O O14 1.0 0.277042 0.470053 0.366976 1.0000\n O O15 1.0 0.589934 0.19301100000000002 0.222958 1.0000\n O O16 1.0 0.22295799999999996 0.589934 0.193011 1.0000\n O O17 1.0 0.029947 0.30698900000000007 0.896923 1.0000\n O O18 1.0 0.9100660000000002 0.277042 0.306989 1.0000\n O O19 1.0 0.029946999999999994 0.222958 0.133024 1.0000\n O O20 1.0 0.806989 0.7770420000000001 0.410066 1.0000\n O O21 1.0 0.193011 0.470053 0.603077 1.0000\n O O22 1.0 0.603077 0.19301100000000002 0.470053 1.0000\n O O23 1.0 0.22295799999999996 0.13302399999999998 0.029947 1.0000\n O O24 1.0 0.133024 0.603077 0.910066 1.0000\n O O25 1.0 0.41006600000000004 0.103077 0.633024 1.0000\n O O26 1.0 0.633024 0.410066 0.103077 1.0000\n O O27 1.0 0.7229579999999999 0.693011 0.08993399999999996 1.0000\n O O28 1.0 0.5299469999999998 0.396923 0.8069889999999997 1.0000\n O O29 1.0 0.6930110000000002 0.10307700000000015 0.970053 1.0000\n O O30 1.0 0.8669760000000001 0.970053 0.777042 1.0000\n O O31 1.0 0.633024 0.722958 0.529947 1.0000\n O O32 1.0 0.10307699999999997 0.633024 0.410066 1.0000\n O O33 1.0 0.8669759999999999 0.396923 0.08993399999999996 1.0000\n O O34 1.0 0.777042 0.866976 0.970053 1.0000\n O O35 1.0 0.3969230000000001 0.806989 0.529947 1.0000\n O O36 1.0 0.6930109999999999 0.08993399999999997 0.722958 1.0000\n O O37 1.0 0.806989 0.529947 0.396923 1.0000\n O O38 1.0 0.9700530000000003 0.7770420000000001 0.866976 1.0000\n O O39 1.0 0.08993399999999993 0.722958 0.693011 1.0000\n O O40 1.0 0.970053 0.693011 0.103077 1.0000\n O O41 1.0 0.777042 0.4100659999999999 0.8069889999999997 1.0000\n O O42 1.0 0.41006600000000004 0.806989 0.777042 1.0000\n O O43 1.0 0.722958 0.529947 0.633024 1.0000\n O O44 1.0 0.08993400000000003 0.866976 0.396923 1.0000\n O O45 1.0 0.396923 0.08993400000000001 0.866976 1.0000\n O O46 1.0 0.10307699999999993 0.970053 0.693011 1.0000\n O O47 1.0 0.529947 0.633024 0.722958 1.0000\n O O48 1.0 0.30698900000000007 0.9100660000000002 0.277042 1.0000\n Te Te1 1.0 0.25364729599999997 0.588499456 0.423475456 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e694375e-c4c2-4bd5-95e2-eaa3d08dda11", "mp_id": "mp-557006", "action_prompt": "Insert a Gd atom in the line between atoms at indices 16 and 7, and the inserted atom must be 3.79 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12\n_chemical_formula_sum \"Na8 Sb4 S4 O16 F12\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Sb4S4O16F12Gd\n_chemical_formula_sum \"Na8 Sb4 S4 O16 F12 Gd1\"\n_cell_length_a 8.25681579\n_cell_length_b 8.25681579\n_cell_length_c 11.02966494\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 129.24259993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9688052300000001 0.46880523000000013 0.25 1.0000\n Na Na2 1.0 0.61677262 0.38322738 0.0 1.0000\n Na Na3 1.0 0.03119477000000001 0.53119477 0.75 1.0000\n Na Na4 1.0 0.3832273800000001 0.6167726200000001 0.0 1.0000\n Na Na5 1.0 0.11677262000000009 0.8832273800000001 0.49999999999999994 1.0000\n Na Na6 1.0 0.53119477 0.03119477 0.75 1.0000\n Na Na7 1.0 0.46880523000000035 0.9688052300000003 0.25 1.0000\n Na Na8 1.0 0.88322738 0.11677262000000002 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.10830396000000009 0.10830396 0.16514124000000002 1.0000\n Sb Sb2 1.0 0.3916960400000001 0.3916960400000001 0.6651412400000001 1.0000\n Sb Sb3 1.0 0.8916960400000001 0.89169604 0.83485876 1.0000\n Sb Sb4 1.0 0.60830396 0.60830396 0.33485876 1.0000\n S S1 1.0 0.31710936 0.68289064 0.49999999999999994 1.0000\n S S2 1.0 0.81710936 0.18289064 0.0 1.0000\n S S3 1.0 0.68289064 0.31710936 0.49999999999999994 1.0000\n S S4 1.0 0.1828906400000001 0.8171093600000002 0.0 1.0000\n O O1 1.0 0.79629397 0.2750493 0.89338216 1.0000\n O O2 1.0 0.2750493000000001 0.7962939700000001 0.89338216 1.0000\n O O3 1.0 0.71063681 0.95861737 0.97575725 1.0000\n O O4 1.0 0.7893631900000001 0.5413826300000001 0.47575725 1.0000\n O O5 1.0 0.2249507000000001 0.70370603 0.39338216000000004 1.0000\n O O6 1.0 0.7249507000000002 0.20370603 0.10661784000000002 1.0000\n O O7 1.0 0.70370603 0.22495070000000003 0.39338216000000004 1.0000\n O O8 1.0 0.2962939700000002 0.7750493 0.6066178400000001 1.0000\n O O9 1.0 0.54138263 0.78936319 0.47575725 1.0000\n O O10 1.0 0.28936319 0.04138263 0.024242750000000007 1.0000\n O O11 1.0 0.95861737 0.7106368100000002 0.97575725 1.0000\n O O12 1.0 0.7750493 0.2962939700000001 0.6066178400000001 1.0000\n O O13 1.0 0.21063680999999998 0.45861737 0.52424275 1.0000\n O O14 1.0 0.45861737 0.21063681000000006 0.52424275 1.0000\n O O15 1.0 0.20370603000000015 0.7249507000000002 0.10661784000000002 1.0000\n O O16 1.0 0.04138262999999998 0.28936319 0.024242750000000007 1.0000\n F F1 1.0 0.9032511 0.7165477200000002 0.7178687 1.0000\n F F2 1.0 0.3798971 0.3798971 0.1194616 1.0000\n F F3 1.0 0.28345228000000006 0.09674890000000004 0.2821313 1.0000\n F F4 1.0 0.8798971 0.8798971000000002 0.3805384 1.0000\n F F5 1.0 0.21654772000000017 0.40325110000000003 0.7821313000000002 1.0000\n F F6 1.0 0.6201029000000001 0.6201029000000001 0.8805384 1.0000\n F F7 1.0 0.7165477200000002 0.9032511 0.7178687 1.0000\n F F8 1.0 0.78345228 0.5967489 0.21786870000000005 1.0000\n F F9 1.0 0.4032511 0.21654772000000005 0.7821313000000002 1.0000\n F F10 1.0 0.12010289999999998 0.1201029 0.6194616 1.0000\n F F11 1.0 0.0967489 0.28345228 0.2821313 1.0000\n F F12 1.0 0.5967489 0.78345228 0.21786870000000005 1.0000\n Gd Gd1 1.0 0.86610149823 0.14795312596000001 0.57749628552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "103d00f9-3243-4781-98c1-ec9995d929b5", "mp_id": "mp-1076741", "action_prompt": "Insert a Te atom in the line between atoms at indices 25 and 27, and the inserted atom must be 0.51 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Ca2Co7CuO24\n_chemical_formula_sum \"Sr6 Ca2 Co7 Cu1 O24\"\n_cell_length_a 7.6961361\n_cell_length_b 7.6961361\n_cell_length_c 7.71022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.01116017000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24955800000000009 0.750442 0.751312 1.0000\n Sr Sr2 1.0 0.75058 0.75058 0.7511929999999997 1.0000\n Sr Sr3 1.0 0.750657 0.750657 0.2488239999999999 1.0000\n Sr Sr4 1.0 0.24942000000000006 0.24941999999999992 0.7511929999999997 1.0000\n Sr Sr5 1.0 0.750442 0.249558 0.751312 1.0000\n Sr Sr6 1.0 0.2493430000000001 0.249343 0.2488239999999999 1.0000\n Ca Ca1 1.0 0.249329 0.750671 0.24823399999999993 1.0000\n Ca Ca2 1.0 0.750671 0.2493289999999999 0.24823399999999993 1.0000\n Co Co1 1.0 0.5 0.0 0.0011249999999999993 1.0000\n Co Co2 1.0 0.0 0.0 0.49875499999999984 1.0000\n Co Co3 1.0 0.5 0.0 0.4990009999999998 1.0000\n Co Co4 1.0 5.83790845744e-17 0.4999999999999998 0.0011249999999999993 1.0000\n Co Co5 1.0 0.5 0.4999999999999998 0.0007439999999999998 1.0000\n Co Co6 1.0 5.83790845744e-17 0.4999999999999998 0.4990009999999998 1.0000\n Co Co7 1.0 0.5 0.4999999999999998 0.4985459999999998 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0007469999999999999 1.0000\n O O1 1.0 0.002495000000000001 0.7461059999999997 0.0032009999999999986 1.0000\n O O2 1.0 0.49806500000000015 0.7481849999999997 0.0031569999999999988 1.0000\n O O3 1.0 0.002404000000000001 0.7469079999999997 0.49694199999999983 1.0000\n O O4 1.0 0.49892100000000017 0.7499289999999996 0.49721699999999985 1.0000\n O O5 1.0 0.9975050000000003 0.253894 0.0032009999999999986 1.0000\n O O6 1.0 0.501935 0.25181499999999984 0.0031569999999999988 1.0000\n O O7 1.0 0.9975960000000004 0.253092 0.49694199999999983 1.0000\n O O8 1.0 0.501079 0.250071 0.49721699999999985 1.0000\n O O9 1.0 0.0 0.0 0.7455079999999996 1.0000\n O O10 1.0 0.5 0.0 0.747206 1.0000\n O O11 1.0 0.0 0.0 0.25362999999999997 1.0000\n O O12 1.0 0.5 0.0 0.2527 1.0000\n O O13 1.0 5.83790845744e-17 0.4999999999999998 0.747206 1.0000\n O O14 1.0 0.5 0.4999999999999998 0.7553279999999997 1.0000\n O O15 1.0 5.83790845744e-17 0.4999999999999998 0.2527 1.0000\n O O16 1.0 0.5 0.4999999999999998 0.24548699999999993 1.0000\n O O17 1.0 0.2538940000000001 0.9975049999999996 0.0032009999999999986 1.0000\n O O18 1.0 0.7461060000000004 0.002495 0.0032009999999999986 1.0000\n O O19 1.0 0.253092 0.9975959999999997 0.49694199999999983 1.0000\n O O20 1.0 0.746908 0.0024039999999999986 0.49694199999999983 1.0000\n O O21 1.0 0.251815 0.501935 0.0031569999999999988 1.0000\n O O22 1.0 0.7481850000000003 0.4980649999999998 0.0031569999999999988 1.0000\n O O23 1.0 0.250071 0.5010789999999999 0.49721699999999985 1.0000\n O O24 1.0 0.7499290000000003 0.498921 0.49721699999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Ca2Co7CuO24Te\n_chemical_formula_sum \"Sr6 Ca2 Co7 Cu1 O24 Te1\"\n_cell_length_a 7.6961361\n_cell_length_b 7.6961361\n_cell_length_c 7.71022\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.01116017000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24955800000000009 0.750442 0.751312 1.0000\n Sr Sr2 1.0 0.75058 0.75058 0.7511929999999997 1.0000\n Sr Sr3 1.0 0.750657 0.750657 0.2488239999999999 1.0000\n Sr Sr4 1.0 0.24942000000000006 0.24941999999999992 0.7511929999999997 1.0000\n Sr Sr5 1.0 0.750442 0.249558 0.751312 1.0000\n Sr Sr6 1.0 0.2493430000000001 0.249343 0.2488239999999999 1.0000\n Ca Ca1 1.0 0.249329 0.750671 0.24823399999999993 1.0000\n Ca Ca2 1.0 0.750671 0.2493289999999999 0.24823399999999993 1.0000\n Co Co1 1.0 0.5 0.0 0.0011249999999999993 1.0000\n Co Co2 1.0 0.0 0.0 0.49875499999999984 1.0000\n Co Co3 1.0 0.5 0.0 0.4990009999999998 1.0000\n Co Co4 1.0 5.83790845744e-17 0.4999999999999998 0.0011249999999999993 1.0000\n Co Co5 1.0 0.5 0.4999999999999998 0.0007439999999999998 1.0000\n Co Co6 1.0 5.83790845744e-17 0.4999999999999998 0.4990009999999998 1.0000\n Co Co7 1.0 0.5 0.4999999999999998 0.4985459999999998 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0007469999999999999 1.0000\n O O1 1.0 0.002495000000000001 0.7461059999999997 0.0032009999999999986 1.0000\n O O2 1.0 0.49806500000000015 0.7481849999999997 0.0031569999999999988 1.0000\n O O3 1.0 0.002404000000000001 0.7469079999999997 0.49694199999999983 1.0000\n O O4 1.0 0.49892100000000017 0.7499289999999996 0.49721699999999985 1.0000\n O O5 1.0 0.9975050000000003 0.253894 0.0032009999999999986 1.0000\n O O6 1.0 0.501935 0.25181499999999984 0.0031569999999999988 1.0000\n O O7 1.0 0.9975960000000004 0.253092 0.49694199999999983 1.0000\n O O8 1.0 0.501079 0.250071 0.49721699999999985 1.0000\n O O9 1.0 0.0 0.0 0.7455079999999996 1.0000\n O O10 1.0 0.5 0.0 0.747206 1.0000\n O O11 1.0 0.0 0.0 0.25362999999999997 1.0000\n O O12 1.0 0.5 0.0 0.2527 1.0000\n O O13 1.0 5.83790845744e-17 0.4999999999999998 0.747206 1.0000\n O O14 1.0 0.5 0.4999999999999998 0.7553279999999997 1.0000\n O O15 1.0 5.83790845744e-17 0.4999999999999998 0.2527 1.0000\n O O16 1.0 0.5 0.4999999999999998 0.24548699999999993 1.0000\n O O17 1.0 0.2538940000000001 0.9975049999999996 0.0032009999999999986 1.0000\n O O18 1.0 0.7461060000000004 0.002495 0.0032009999999999986 1.0000\n O O19 1.0 0.253092 0.9975959999999997 0.49694199999999983 1.0000\n O O20 1.0 0.746908 0.0024039999999999986 0.49694199999999983 1.0000\n O O21 1.0 0.251815 0.501935 0.0031569999999999988 1.0000\n O O22 1.0 0.7481850000000003 0.4980649999999998 0.0031569999999999988 1.0000\n O O23 1.0 0.250071 0.5010789999999999 0.49721699999999985 1.0000\n O O24 1.0 0.7499290000000003 0.498921 0.49721699999999985 1.0000\n Te Te1 1.0 0.5 0.0 0.681436702 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6de413e9-50aa-40f9-83d6-b7e8fb163bcc", "mp_id": "mp-1246897", "action_prompt": "Insert a As atom in the line between atoms at indices 12 and 11, and the inserted atom must be 2.07 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural LuMg2Mn3S8\n_chemical_formula_sum \"Lu1 Mg2 Mn3 S8\"\n_cell_length_a 7.42514312\n_cell_length_b 7.42512125\n_cell_length_c 7.42449994\n_cell_angle_alpha 59.42698339\n_cell_angle_beta 59.42798618999999\n_cell_angle_gamma 59.42385288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.5000047100000001 0.5000093 0.4999979099999999 1.0000\n Mg Mg1 1.0 0.8762457099999993 0.8762532 0.87621144 1.0000\n Mg Mg2 1.0 0.12375182999999991 0.12374419000000006 0.12378143999999998 1.0000\n Mn Mn1 1.0 0.4999847999999998 0.49998622000000015 1.12e-05 1.0000\n Mn Mn2 1.0 3.769999999991466e-06 0.49999587000000006 0.49999523999999995 1.0000\n Mn Mn3 1.0 0.5000067699999999 0.9999972500000001 0.50000609 1.0000\n S S1 1.0 0.7411621399999995 0.7415191300000002 0.7414309099999999 1.0000\n S S2 1.0 0.24968321000000004 0.24918666000000006 0.7200371899999998 1.0000\n S S3 1.0 0.24954588999999977 0.7200508300000003 0.24928684 1.0000\n S S4 1.0 0.7199603499999998 0.24930241 0.2495171 1.0000\n S S5 1.0 0.75044951 0.27994386 0.75071761 1.0000\n S S6 1.0 0.2800400599999998 0.7507046900000002 0.7504828 1.0000\n S S7 1.0 0.25883305 0.25847296999999997 0.25857715 1.0000\n S S8 1.0 0.7503322199999998 0.7508284200000003 0.2799480899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LuMg2Mn3S8As\n_chemical_formula_sum \"Lu1 Mg2 Mn3 S8 As1\"\n_cell_length_a 7.42514312\n_cell_length_b 7.42512125\n_cell_length_c 7.42449994\n_cell_angle_alpha 59.42698339\n_cell_angle_beta 59.42798618999999\n_cell_angle_gamma 59.42385288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.5000047100000001 0.5000093 0.4999979099999999 1.0000\n Mg Mg1 1.0 0.8762457099999993 0.8762532 0.87621144 1.0000\n Mg Mg2 1.0 0.12375182999999991 0.12374419000000006 0.12378143999999998 1.0000\n Mn Mn1 1.0 0.4999847999999998 0.49998622000000015 1.12e-05 1.0000\n Mn Mn2 1.0 3.769999999991466e-06 0.49999587000000006 0.49999523999999995 1.0000\n Mn Mn3 1.0 0.5000067699999999 0.9999972500000001 0.50000609 1.0000\n S S1 1.0 0.7411621399999995 0.7415191300000002 0.7414309099999999 1.0000\n S S2 1.0 0.24968321000000004 0.24918666000000006 0.7200371899999998 1.0000\n S S3 1.0 0.24954588999999977 0.7200508300000003 0.24928684 1.0000\n S S4 1.0 0.7199603499999998 0.24930241 0.2495171 1.0000\n S S5 1.0 0.75044951 0.27994386 0.75071761 1.0000\n S S6 1.0 0.2800400599999998 0.7507046900000002 0.7504828 1.0000\n S S7 1.0 0.25883305 0.25847296999999997 0.25857715 1.0000\n S S8 1.0 0.7503322199999998 0.7508284200000003 0.2799480899999999 1.0000\n As As1 1.0 0.26566170721999993 0.4169715838400001 0.4169707693 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c0a6a97-9fff-4500-b175-df7f06731410", "mp_id": "mp-768624", "action_prompt": "Insert a Ir atom in the line between atoms at indices 45 and 4, and the inserted atom must be 1.75 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4P4C4O28\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O28\"\n_cell_length_a 5.090515\n_cell_length_b 6.510724439999999\n_cell_length_c 16.63003167\n_cell_angle_alpha 90.54223525\n_cell_angle_beta 94.86125423\n_cell_angle_gamma 90.23214153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.760863 0.735925 0.951336 1.0000\n Li Li2 1.0 0.2478279999999999 0.9684590000000002 0.8621949999999998 1.0000\n Li Li3 1.0 0.750333 0.033026 0.63689 1.0000\n Li Li4 1.0 0.23841800000000002 0.25036600000000003 0.548383 1.0000\n Li Li5 1.0 0.762003 0.7546830000000003 0.45173 1.0000\n Li Li6 1.0 0.248181 0.533855 0.361973 1.0000\n Li Li7 1.0 0.753147 0.03118 0.138247 1.0000\n Li Li8 1.0 0.240541 0.268419 0.047438 1.0000\n Fe Fe1 1.0 0.7984870000000001 0.261726 0.834488 1.0000\n Fe Fe2 1.0 0.201292 0.7426190000000001 0.665328 1.0000\n Fe Fe3 1.0 0.7992439999999998 0.239348 0.334921 1.0000\n Fe Fe4 1.0 0.19974399999999998 0.7341870000000001 0.165348 1.0000\n P P1 1.0 0.7220509999999998 0.760488 0.789835 1.0000\n P P2 1.0 0.277816 0.24303200000000008 0.710117 1.0000\n P P3 1.0 0.722179 0.7480630000000003 0.290388 1.0000\n P P4 1.0 0.27748 0.24593200000000007 0.209744 1.0000\n C C1 1.0 0.703279 0.23247900000000002 0.9798279999999999 1.0000\n C C2 1.0 0.297884 0.7483500000000001 0.519993 1.0000\n C C3 1.0 0.702983 0.252436 0.479955 1.0000\n C C4 1.0 0.296666 0.7695540000000003 0.02042 1.0000\n O O1 1.0 0.9483069999999999 0.250593 0.9617489999999999 1.0000\n O O2 1.0 0.365695 0.782282 0.948828 1.0000\n O O3 1.0 0.52648 0.23604 0.917619 1.0000\n O O4 1.0 0.8244100000000001 0.9361650000000004 0.848758 1.0000\n O O5 1.0 0.784106 0.563866 0.839346 1.0000\n O O6 1.0 0.144652 0.23300900000000008 0.789984 1.0000\n O O7 1.0 0.418537 0.7827720000000002 0.76974 1.0000\n O O8 1.0 0.581138 0.21866000000000008 0.730131 1.0000\n O O9 1.0 0.855274 0.769516 0.709939 1.0000\n O O10 1.0 0.21777599999999991 0.44002 0.6608129999999998 1.0000\n O O11 1.0 0.17362 0.06761 0.651086 1.0000\n O O12 1.0 0.473479 0.774287 0.581906 1.0000\n O O13 1.0 0.633291 0.22382900000000008 0.550693 1.0000\n O O14 1.0 0.05190800000000002 0.743961 0.538583 1.0000\n O O15 1.0 0.9490049999999999 0.25079500000000005 0.46167 1.0000\n O O16 1.0 0.366654 0.724109 0.44907 1.0000\n O O17 1.0 0.528078 0.279506 0.418418 1.0000\n O O18 1.0 0.781157 0.9356000000000001 0.347614 1.0000\n O O19 1.0 0.8282559999999999 0.563684 0.342074 1.0000\n O O20 1.0 0.14556400000000003 0.272691 0.289404 1.0000\n O O21 1.0 0.419072 0.721352 0.269942 1.0000\n O O22 1.0 0.580588 0.222529 0.23026 1.0000\n O O23 1.0 0.854062 0.7706060000000002 0.210715 1.0000\n O O24 1.0 0.217826 0.4307540000000002 0.152525 1.0000\n O O25 1.0 0.171963 0.058595 0.158285 1.0000\n O O26 1.0 0.4725520000000001 0.769186 0.082795 1.0000\n O O27 1.0 0.634901 0.21530800000000003 0.051234 1.0000\n O O28 1.0 0.051226999999999995 0.7525190000000003 0.038259 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4P4C4O28Ir\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O28 Ir1\"\n_cell_length_a 5.090515\n_cell_length_b 6.510724439999999\n_cell_length_c 16.63003167\n_cell_angle_alpha 90.54223525\n_cell_angle_beta 94.86125423\n_cell_angle_gamma 90.23214153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.760863 0.735925 0.951336 1.0000\n Li Li2 1.0 0.2478279999999999 0.9684590000000002 0.8621949999999998 1.0000\n Li Li3 1.0 0.750333 0.033026 0.63689 1.0000\n Li Li4 1.0 0.23841800000000002 0.25036600000000003 0.548383 1.0000\n Li Li5 1.0 0.762003 0.7546830000000003 0.45173 1.0000\n Li Li6 1.0 0.248181 0.533855 0.361973 1.0000\n Li Li7 1.0 0.753147 0.03118 0.138247 1.0000\n Li Li8 1.0 0.240541 0.268419 0.047438 1.0000\n Fe Fe1 1.0 0.7984870000000001 0.261726 0.834488 1.0000\n Fe Fe2 1.0 0.201292 0.7426190000000001 0.665328 1.0000\n Fe Fe3 1.0 0.7992439999999998 0.239348 0.334921 1.0000\n Fe Fe4 1.0 0.19974399999999998 0.7341870000000001 0.165348 1.0000\n P P1 1.0 0.7220509999999998 0.760488 0.789835 1.0000\n P P2 1.0 0.277816 0.24303200000000008 0.710117 1.0000\n P P3 1.0 0.722179 0.7480630000000003 0.290388 1.0000\n P P4 1.0 0.27748 0.24593200000000007 0.209744 1.0000\n C C1 1.0 0.703279 0.23247900000000002 0.9798279999999999 1.0000\n C C2 1.0 0.297884 0.7483500000000001 0.519993 1.0000\n C C3 1.0 0.702983 0.252436 0.479955 1.0000\n C C4 1.0 0.296666 0.7695540000000003 0.02042 1.0000\n O O1 1.0 0.9483069999999999 0.250593 0.9617489999999999 1.0000\n O O2 1.0 0.365695 0.782282 0.948828 1.0000\n O O3 1.0 0.52648 0.23604 0.917619 1.0000\n O O4 1.0 0.8244100000000001 0.9361650000000004 0.848758 1.0000\n O O5 1.0 0.784106 0.563866 0.839346 1.0000\n O O6 1.0 0.144652 0.23300900000000008 0.789984 1.0000\n O O7 1.0 0.418537 0.7827720000000002 0.76974 1.0000\n O O8 1.0 0.581138 0.21866000000000008 0.730131 1.0000\n O O9 1.0 0.855274 0.769516 0.709939 1.0000\n O O10 1.0 0.21777599999999991 0.44002 0.6608129999999998 1.0000\n O O11 1.0 0.17362 0.06761 0.651086 1.0000\n O O12 1.0 0.473479 0.774287 0.581906 1.0000\n O O13 1.0 0.633291 0.22382900000000008 0.550693 1.0000\n O O14 1.0 0.05190800000000002 0.743961 0.538583 1.0000\n O O15 1.0 0.9490049999999999 0.25079500000000005 0.46167 1.0000\n O O16 1.0 0.366654 0.724109 0.44907 1.0000\n O O17 1.0 0.528078 0.279506 0.418418 1.0000\n O O18 1.0 0.781157 0.9356000000000001 0.347614 1.0000\n O O19 1.0 0.8282559999999999 0.563684 0.342074 1.0000\n O O20 1.0 0.14556400000000003 0.272691 0.289404 1.0000\n O O21 1.0 0.419072 0.721352 0.269942 1.0000\n O O22 1.0 0.580588 0.222529 0.23026 1.0000\n O O23 1.0 0.854062 0.7706060000000002 0.210715 1.0000\n O O24 1.0 0.217826 0.4307540000000002 0.152525 1.0000\n O O25 1.0 0.171963 0.058595 0.158285 1.0000\n O O26 1.0 0.4725520000000001 0.769186 0.082795 1.0000\n O O27 1.0 0.634901 0.21530800000000003 0.051234 1.0000\n O O28 1.0 0.051226999999999995 0.7525190000000003 0.038259 1.0000\n Ir Ir1 1.0 0.5544666330000001 0.765081651 0.187203605 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3749f18-a71d-4873-a6f6-c71a2ddddc84", "mp_id": "mp-2233834", "action_prompt": "Insert a Db atom in the line between atoms at indices 3 and 9, and the inserted atom must be 1.37 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe4O6F2\n_chemical_formula_sum \"Mg1 Fe4 O6 F2\"\n_cell_length_a 5.29233428\n_cell_length_b 9.57097293\n_cell_length_c 3.07173475\n_cell_angle_alpha 90.09601163\n_cell_angle_beta 90.04195788\n_cell_angle_gamma 98.25807751999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.61879453 0.55568421 0.99350424 1.0000\n Fe Fe1 1.0 0.895431 0.9790181199999999 0.9998460199999998 1.0000\n Fe Fe2 1.0 0.12691884999999997 0.43122069999999996 0.005492449999999999 1.0000\n Fe Fe3 1.0 0.59271835 0.24113798999999997 0.50141351 1.0000\n Fe Fe4 1.0 0.34352661999999995 0.7882584899999998 0.4981451399999998 1.0000\n O O1 1.0 0.32918396 0.39310762 0.5050875 1.0000\n O O2 1.0 0.07476023 0.89839811 0.49958135 1.0000\n O O3 1.0 0.2747145199999999 0.6275847499999998 0.00139028 1.0000\n O O4 1.0 0.56416006 0.85746064 0.99832946 1.0000\n O O5 1.0 0.7689622499999998 0.36848893 0.00119377 1.0000\n O O6 1.0 0.82184565 0.10841178 0.50041041 1.0000\n F F1 1.0 0.37441 0.157237 0.0010318399999999998 1.0000\n F F2 1.0 0.79790798 0.6225616599999999 0.49457301999999986 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe4O6F2Db\n_chemical_formula_sum \"Mg1 Fe4 O6 F2 Db1\"\n_cell_length_a 5.29233428\n_cell_length_b 9.57097293\n_cell_length_c 3.07173475\n_cell_angle_alpha 90.09601163\n_cell_angle_beta 90.04195788\n_cell_angle_gamma 98.25807751999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.61879453 0.55568421 0.99350424 1.0000\n Fe Fe1 1.0 0.895431 0.9790181199999999 0.9998460199999998 1.0000\n Fe Fe2 1.0 0.12691884999999997 0.43122069999999996 0.005492449999999999 1.0000\n Fe Fe3 1.0 0.59271835 0.24113798999999997 0.50141351 1.0000\n Fe Fe4 1.0 0.34352661999999995 0.7882584899999998 0.4981451399999998 1.0000\n O O1 1.0 0.32918396 0.39310762 0.5050875 1.0000\n O O2 1.0 0.07476023 0.89839811 0.49958135 1.0000\n O O3 1.0 0.2747145199999999 0.6275847499999998 0.00139028 1.0000\n O O4 1.0 0.56416006 0.85746064 0.99832946 1.0000\n O O5 1.0 0.7689622499999998 0.36848893 0.00119377 1.0000\n O O6 1.0 0.82184565 0.10841178 0.50041041 1.0000\n F F1 1.0 0.37441 0.157237 0.0010318399999999998 1.0000\n F F2 1.0 0.79790798 0.6225616599999999 0.49457301999999986 1.0000\n Db Db1 1.0 0.7076293727999999 0.32417080288000005 0.17527023952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9597d66a-f999-44cc-adcd-b31aac4c76fd", "mp_id": "mp-1218118", "action_prompt": "Insert a Be atom in the line between atoms at indices 4 and 5, and the inserted atom must be 0.50 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrSm3Mn4O12\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrSm3Mn4O12Be\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12 Be1\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n Be Be1 1.0 0.250545374 0.43350452799999994 0.9333082070000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7711af94-f418-43bd-8e86-a7b5c035fa49", "mp_id": "mp-1247633", "action_prompt": "Insert a Ts atom in the line between atoms at indices 34 and 9, and the inserted atom must be 1.72 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrCa7Mn6Cr2O23\n_chemical_formula_sum \"Sr1 Ca7 Mn6 Cr2 O23\"\n_cell_length_a 7.63631933\n_cell_length_b 7.66920445\n_cell_length_c 7.69493818\n_cell_angle_alpha 89.79614860000001\n_cell_angle_beta 89.83821673000001\n_cell_angle_gamma 89.95129041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25623099999999993 0.256815 0.250943 1.0000\n Ca Ca1 1.0 0.2649759999999998 0.251354 0.7346140000000001 1.0000\n Ca Ca2 1.0 0.26797399999999993 0.728756 0.262301 1.0000\n Ca Ca3 1.0 0.2629969999999998 0.750965 0.7373 1.0000\n Ca Ca4 1.0 0.7330769999999996 0.260393 0.2380770000000001 1.0000\n Ca Ca5 1.0 0.735127 0.26969499999999996 0.7373370000000004 1.0000\n Ca Ca6 1.0 0.754383 0.748248 0.260839 1.0000\n Ca Ca7 1.0 0.7252939999999997 0.731519 0.746446 1.0000\n Mn Mn1 1.0 0.9967279999999996 0.00048699999999999975 0.5127990000000001 1.0000\n Mn Mn2 1.0 0.0018120000000000002 0.509797 0.005085000000000003 1.0000\n Mn Mn3 1.0 0.9999049999999997 0.505038 0.505117 1.0000\n Mn Mn4 1.0 0.5063179999999997 0.002007 0.492006 1.0000\n Mn Mn5 1.0 0.4999109999999998 0.501926 0.9965850000000004 1.0000\n Mn Mn6 1.0 0.503105 0.501711 0.496864 1.0000\n Cr Cr1 1.0 0.9904969999999996 0.991216 0.978846 1.0000\n Cr Cr2 1.0 0.49841499999999983 0.99729 0.992536 1.0000\n O O1 1.0 0.9469059999999997 0.939886 0.763313 1.0000\n O O2 1.0 0.966412 0.462006 0.258391 1.0000\n O O3 1.0 0.028282 0.553881 0.756677 1.0000\n O O4 1.0 0.44377799999999984 0.9768 0.24247100000000008 1.0000\n O O5 1.0 0.559125 0.021418 0.7398870000000003 1.0000\n O O6 1.0 0.5318279999999996 0.525808 0.245882 1.0000\n O O7 1.0 0.47420399999999985 0.476144 0.747834 1.0000\n O O8 1.0 0.24656099999999992 0.008854999999999998 0.9318180000000004 1.0000\n O O9 1.0 0.251638 0.004961 0.537207 1.0000\n O O10 1.0 0.2510589999999999 0.499698 0.03367500000000001 1.0000\n O O11 1.0 0.251675 0.502997 0.475642 1.0000\n O O12 1.0 0.7491989999999996 0.983091 0.048679 1.0000\n O O13 1.0 0.7589439999999996 0.010993 0.428532 1.0000\n O O14 1.0 0.7518349999999997 0.503474 0.964846 1.0000\n O O15 1.0 0.7521049999999997 0.506401 0.535969 1.0000\n O O16 1.0 0.9950189999999997 0.213662 0.022337 1.0000\n O O17 1.0 0.0018439999999999984 0.251191 0.561612 1.0000\n O O18 1.0 0.022699999999999998 0.791035 0.08589200000000004 1.0000\n O O19 1.0 0.006412999999999999 0.755997 0.44996500000000017 1.0000\n O O20 1.0 0.5094849999999999 0.249077 0.01902 1.0000\n O O21 1.0 0.507909 0.252236 0.475453 1.0000\n O O22 1.0 0.49022199999999977 0.750187 0.9590900000000003 1.0000\n O O23 1.0 0.506104 0.752984 0.518114 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrCa7Mn6Cr2O23Ts\n_chemical_formula_sum \"Sr1 Ca7 Mn6 Cr2 O23 Ts1\"\n_cell_length_a 7.63631933\n_cell_length_b 7.66920445\n_cell_length_c 7.69493818\n_cell_angle_alpha 89.79614860000001\n_cell_angle_beta 89.83821673000001\n_cell_angle_gamma 89.95129041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25623099999999993 0.256815 0.250943 1.0000\n Ca Ca1 1.0 0.2649759999999998 0.251354 0.7346140000000001 1.0000\n Ca Ca2 1.0 0.26797399999999993 0.728756 0.262301 1.0000\n Ca Ca3 1.0 0.2629969999999998 0.750965 0.7373 1.0000\n Ca Ca4 1.0 0.7330769999999996 0.260393 0.2380770000000001 1.0000\n Ca Ca5 1.0 0.735127 0.26969499999999996 0.7373370000000004 1.0000\n Ca Ca6 1.0 0.754383 0.748248 0.260839 1.0000\n Ca Ca7 1.0 0.7252939999999997 0.731519 0.746446 1.0000\n Mn Mn1 1.0 0.9967279999999996 0.00048699999999999975 0.5127990000000001 1.0000\n Mn Mn2 1.0 0.0018120000000000002 0.509797 0.005085000000000003 1.0000\n Mn Mn3 1.0 0.9999049999999997 0.505038 0.505117 1.0000\n Mn Mn4 1.0 0.5063179999999997 0.002007 0.492006 1.0000\n Mn Mn5 1.0 0.4999109999999998 0.501926 0.9965850000000004 1.0000\n Mn Mn6 1.0 0.503105 0.501711 0.496864 1.0000\n Cr Cr1 1.0 0.9904969999999996 0.991216 0.978846 1.0000\n Cr Cr2 1.0 0.49841499999999983 0.99729 0.992536 1.0000\n O O1 1.0 0.9469059999999997 0.939886 0.763313 1.0000\n O O2 1.0 0.966412 0.462006 0.258391 1.0000\n O O3 1.0 0.028282 0.553881 0.756677 1.0000\n O O4 1.0 0.44377799999999984 0.9768 0.24247100000000008 1.0000\n O O5 1.0 0.559125 0.021418 0.7398870000000003 1.0000\n O O6 1.0 0.5318279999999996 0.525808 0.245882 1.0000\n O O7 1.0 0.47420399999999985 0.476144 0.747834 1.0000\n O O8 1.0 0.24656099999999992 0.008854999999999998 0.9318180000000004 1.0000\n O O9 1.0 0.251638 0.004961 0.537207 1.0000\n O O10 1.0 0.2510589999999999 0.499698 0.03367500000000001 1.0000\n O O11 1.0 0.251675 0.502997 0.475642 1.0000\n O O12 1.0 0.7491989999999996 0.983091 0.048679 1.0000\n O O13 1.0 0.7589439999999996 0.010993 0.428532 1.0000\n O O14 1.0 0.7518349999999997 0.503474 0.964846 1.0000\n O O15 1.0 0.7521049999999997 0.506401 0.535969 1.0000\n O O16 1.0 0.9950189999999997 0.213662 0.022337 1.0000\n O O17 1.0 0.0018439999999999984 0.251191 0.561612 1.0000\n O O18 1.0 0.022699999999999998 0.791035 0.08589200000000004 1.0000\n O O19 1.0 0.006412999999999999 0.755997 0.44996500000000017 1.0000\n O O20 1.0 0.5094849999999999 0.249077 0.01902 1.0000\n O O21 1.0 0.507909 0.252236 0.475453 1.0000\n O O22 1.0 0.49022199999999977 0.750187 0.9590900000000003 1.0000\n O O23 1.0 0.506104 0.752984 0.518114 1.0000\n Ts Ts1 1.0 0.00438856 0.6476689999999999 0.2542178000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "937c53c2-fa13-4bb2-b95f-336d087630f2", "mp_id": "mp-1102559", "action_prompt": "Insert a Np atom in the line between atoms at indices 9 and 11, and the inserted atom must be 8.96 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Se8\n_chemical_formula_sum \"Nb4 Se8\"\n_cell_length_a 3.51574606\n_cell_length_b 3.51574606\n_cell_length_c 26.20355334\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000596000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.0 0.0 0.24999999999999992 1.0000\n Nb Nb4 1.0 0.0 0.0 0.7499999999999997 1.0000\n Se Se1 1.0 0.333333 0.666667 0.4371931199999998 1.0000\n Se Se2 1.0 0.666667 0.33333300000000005 0.56280688 1.0000\n Se Se3 1.0 0.666667 0.33333300000000005 0.9371931199999997 1.0000\n Se Se4 1.0 0.333333 0.666667 0.06280687999999998 1.0000\n Se Se5 1.0 0.666667 0.33333300000000005 0.31349387 1.0000\n Se Se6 1.0 0.333333 0.666667 0.6865061299999999 1.0000\n Se Se7 1.0 0.333333 0.666667 0.81349387 1.0000\n Se Se8 1.0 0.666667 0.33333300000000005 0.1865061299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Se8Np\n_chemical_formula_sum \"Nb4 Se8 Np1\"\n_cell_length_a 3.51574606\n_cell_length_b 3.51574606\n_cell_length_c 26.20355334\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000596000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.0 0.0 0.24999999999999992 1.0000\n Nb Nb4 1.0 0.0 0.0 0.7499999999999997 1.0000\n Se Se1 1.0 0.333333 0.666667 0.4371931199999998 1.0000\n Se Se2 1.0 0.666667 0.33333300000000005 0.56280688 1.0000\n Se Se3 1.0 0.666667 0.33333300000000005 0.9371931199999997 1.0000\n Se Se4 1.0 0.333333 0.666667 0.06280687999999998 1.0000\n Se Se5 1.0 0.666667 0.33333300000000005 0.31349387 1.0000\n Se Se6 1.0 0.333333 0.666667 0.6865061299999999 1.0000\n Se Se7 1.0 0.333333 0.666667 0.81349387 1.0000\n Se Se8 1.0 0.666667 0.33333300000000005 0.1865061299999999 1.0000\n Np Np1 1.0 0.5586667839999999 0.441333216 0.3485061299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67d83fec-f103-435a-a7f1-2458dcd56a3c", "mp_id": "mp-1305999", "action_prompt": "Insert a Pr atom in the line between atoms at indices 13 and 1, and the inserted atom must be 2.46 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3TiNi4O8\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3TiNi4O8Pr\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8 Pr1\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n Pr Pr1 1.0 0.5778001580000001 0.5876748209999999 0.335475252 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e265967c-82e7-4379-9561-9e4d04e293ed", "mp_id": "mp-23477", "action_prompt": "Insert a Zr atom in the line between atoms at indices 12 and 14, and the inserted atom must be 0.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Bi4O12\n_chemical_formula_sum \"Mn4 Bi4 O12\"\n_cell_length_a 5.62901617\n_cell_length_b 5.62945159\n_cell_length_c 9.85565012\n_cell_angle_alpha 91.89493016\n_cell_angle_beta 105.05685774\n_cell_angle_gamma 119.16396708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7868400000000002 0.786796 3.7000000000000005e-05 1.0000\n Mn Mn2 1.0 0.7127020000000002 0.212742 0.499961 1.0000\n Mn Mn3 1.0 0.24940300000000024 0.5003210000000001 0.2500250000000001 1.0000\n Mn Mn4 1.0 0.250299 0.9993739999999999 0.749985 1.0000\n Bi Bi1 1.0 0.546386 0.6456119999999999 0.626464 1.0000\n Bi Bi2 1.0 0.01913699999999989 0.9198799999999999 0.373526 1.0000\n Bi Bi3 1.0 0.955122 0.355002 0.873668 1.0000\n Bi Bi4 1.0 0.4812950000000001 0.081416 0.126334 1.0000\n O O1 1.0 0.09206899999999989 0.7301019999999998 0.17123 1.0000\n O O2 1.0 0.5588249999999999 0.920869 0.8287840000000002 1.0000\n O O3 1.0 0.4075900000000001 0.27165600000000006 0.32930700000000007 1.0000\n O O4 1.0 0.9424160000000004 0.07828300000000007 0.6706830000000001 1.0000\n O O5 1.0 0.9566990000000002 0.286764 0.377739 1.0000\n O O6 1.0 0.909081 0.5790699999999999 0.6222950000000003 1.0000\n O O7 1.0 0.5402870000000001 0.712867 0.120985 1.0000\n O O8 1.0 0.5918370000000001 0.419192 0.878976 1.0000\n O O9 1.0 0.391625 0.10525400000000001 0.58437 1.0000\n O O10 1.0 0.520743 0.807098 0.415592 1.0000\n O O11 1.0 0.10818699999999998 0.8931709999999999 0.9155520000000001 1.0000\n O O12 1.0 0.9777590000000002 0.19283 0.084487 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Bi4O12Zr\n_chemical_formula_sum \"Mn4 Bi4 O12 Zr1\"\n_cell_length_a 5.62901617\n_cell_length_b 5.62945159\n_cell_length_c 9.85565012\n_cell_angle_alpha 91.89493016\n_cell_angle_beta 105.05685774\n_cell_angle_gamma 119.16396708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7868400000000002 0.786796 3.7000000000000005e-05 1.0000\n Mn Mn2 1.0 0.7127020000000002 0.212742 0.499961 1.0000\n Mn Mn3 1.0 0.24940300000000024 0.5003210000000001 0.2500250000000001 1.0000\n Mn Mn4 1.0 0.250299 0.9993739999999999 0.749985 1.0000\n Bi Bi1 1.0 0.546386 0.6456119999999999 0.626464 1.0000\n Bi Bi2 1.0 0.01913699999999989 0.9198799999999999 0.373526 1.0000\n Bi Bi3 1.0 0.955122 0.355002 0.873668 1.0000\n Bi Bi4 1.0 0.4812950000000001 0.081416 0.126334 1.0000\n O O1 1.0 0.09206899999999989 0.7301019999999998 0.17123 1.0000\n O O2 1.0 0.5588249999999999 0.920869 0.8287840000000002 1.0000\n O O3 1.0 0.4075900000000001 0.27165600000000006 0.32930700000000007 1.0000\n O O4 1.0 0.9424160000000004 0.07828300000000007 0.6706830000000001 1.0000\n O O5 1.0 0.9566990000000002 0.286764 0.377739 1.0000\n O O6 1.0 0.909081 0.5790699999999999 0.6222950000000003 1.0000\n O O7 1.0 0.5402870000000001 0.712867 0.120985 1.0000\n O O8 1.0 0.5918370000000001 0.419192 0.878976 1.0000\n O O9 1.0 0.391625 0.10525400000000001 0.58437 1.0000\n O O10 1.0 0.520743 0.807098 0.415592 1.0000\n O O11 1.0 0.10818699999999998 0.8931709999999999 0.9155520000000001 1.0000\n O O12 1.0 0.9777590000000002 0.19283 0.084487 1.0000\n Zr Zr1 1.0 0.8813284280000003 0.36388864299999996 0.331266526 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8e45e51-a226-4f71-b322-7e8d90b1117d", "mp_id": "mp-1211547", "action_prompt": "Insert a Al atom in the line between atoms at indices 10 and 7, and the inserted atom must be 2.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Th4O12\n_chemical_formula_sum \"K8 Th4 O12\"\n_cell_length_a 6.41860493\n_cell_length_b 6.41860493\n_cell_length_c 12.709467510000001\n_cell_angle_alpha 85.06562274\n_cell_angle_beta 85.06562274\n_cell_angle_gamma 120.1051011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6568455299999999 0.81329377 0.0004687400000000001 1.0000\n K K2 1.0 0.3431544699999999 0.18670622999999997 0.9995312600000001 1.0000\n K K3 1.0 0.1867062299999998 0.3431544699999999 0.49953126000000003 1.0000\n K K4 1.0 0.81329377 0.65684553 0.50046874 1.0000\n K K5 1.0 0.58452827 0.41547172999999993 0.25 1.0000\n K K6 1.0 0.4154717299999999 0.58452827 0.75 1.0000\n K K7 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n K K8 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Th Th1 1.0 0.25028142999999997 0.7497185699999999 0.25 1.0000\n Th Th2 1.0 0.7497185699999998 0.25028142999999997 0.75 1.0000\n Th Th3 1.0 0.91766979 0.08233021 0.25 1.0000\n Th Th4 1.0 0.08233020999999997 0.9176697899999999 0.75 1.0000\n O O1 1.0 0.83321459 0.0013338999999999814 0.65121724 1.0000\n O O2 1.0 0.16678540999999952 0.9986660999999991 0.34878276 1.0000\n O O3 1.0 0.9986660999999999 0.16678541 0.84878276 1.0000\n O O4 1.0 0.0013338999999999031 0.8332145899999998 0.15121724 1.0000\n O O5 1.0 0.55000873 0.7637216599999999 0.34889158 1.0000\n O O6 1.0 0.44999127 0.23627834 0.65110842 1.0000\n O O7 1.0 0.23627833999999998 0.44999127 0.15110842 1.0000\n O O8 1.0 0.7637216599999999 0.55000873 0.84889158 1.0000\n O O9 1.0 0.61806283 0.06580404 0.15140083 1.0000\n O O10 1.0 0.3819371699999998 0.93419596 0.8485991700000001 1.0000\n O O11 1.0 0.93419596 0.38193717 0.34859917 1.0000\n O O12 1.0 0.0658040399999999 0.6180628299999997 0.65140083 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Th4O12Al\n_chemical_formula_sum \"K8 Th4 O12 Al1\"\n_cell_length_a 6.41860493\n_cell_length_b 6.41860493\n_cell_length_c 12.709467510000001\n_cell_angle_alpha 85.06562274\n_cell_angle_beta 85.06562274\n_cell_angle_gamma 120.1051011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6568455299999999 0.81329377 0.0004687400000000001 1.0000\n K K2 1.0 0.3431544699999999 0.18670622999999997 0.9995312600000001 1.0000\n K K3 1.0 0.1867062299999998 0.3431544699999999 0.49953126000000003 1.0000\n K K4 1.0 0.81329377 0.65684553 0.50046874 1.0000\n K K5 1.0 0.58452827 0.41547172999999993 0.25 1.0000\n K K6 1.0 0.4154717299999999 0.58452827 0.75 1.0000\n K K7 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n K K8 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Th Th1 1.0 0.25028142999999997 0.7497185699999999 0.25 1.0000\n Th Th2 1.0 0.7497185699999998 0.25028142999999997 0.75 1.0000\n Th Th3 1.0 0.91766979 0.08233021 0.25 1.0000\n Th Th4 1.0 0.08233020999999997 0.9176697899999999 0.75 1.0000\n O O1 1.0 0.83321459 0.0013338999999999814 0.65121724 1.0000\n O O2 1.0 0.16678540999999952 0.9986660999999991 0.34878276 1.0000\n O O3 1.0 0.9986660999999999 0.16678541 0.84878276 1.0000\n O O4 1.0 0.0013338999999999031 0.8332145899999998 0.15121724 1.0000\n O O5 1.0 0.55000873 0.7637216599999999 0.34889158 1.0000\n O O6 1.0 0.44999127 0.23627834 0.65110842 1.0000\n O O7 1.0 0.23627833999999998 0.44999127 0.15110842 1.0000\n O O8 1.0 0.7637216599999999 0.55000873 0.84889158 1.0000\n O O9 1.0 0.61806283 0.06580404 0.15140083 1.0000\n O O10 1.0 0.3819371699999998 0.93419596 0.8485991700000001 1.0000\n O O11 1.0 0.93419596 0.38193717 0.34859917 1.0000\n O O12 1.0 0.0658040399999999 0.6180628299999997 0.65140083 1.0000\n Al Al1 1.0 0.58822633539 0.23227366460999993 0.16025 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9914a3d7-9c8a-46cd-bdf5-74d26aa9a285", "mp_id": "mp-1196274", "action_prompt": "Insert a Pu atom in the line between atoms at indices 7 and 25, and the inserted atom must be 4.01 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4C6Cl2O30\n_chemical_formula_sum \"Mg4 C6 Cl2 O30\"\n_cell_length_a 14.05252094\n_cell_length_b 14.05252094\n_cell_length_c 14.05252174\n_cell_angle_alpha 29.35717678999999\n_cell_angle_beta 29.35717678999999\n_cell_angle_gamma 29.357176760000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.1946059999999999 0.19460600000000008 0.19460600000000003 1.0000\n Mg Mg2 1.0 0.6946059999999995 0.6946060000000001 0.6946060000000001 1.0000\n Mg Mg3 1.0 0.8053939999999998 0.805394 0.805394 1.0000\n Mg Mg4 1.0 0.305394 0.305394 0.305394 1.0000\n C C1 1.0 0.2499999999999995 0.9315290000000005 0.568471 1.0000\n C C2 1.0 0.5684709999999998 0.25000000000000006 0.931529 1.0000\n C C3 1.0 0.9315289999999999 0.568471 0.25 1.0000\n C C4 1.0 0.06847099999999985 0.43152900000000016 0.75 1.0000\n C C5 1.0 0.7500000000000001 0.068471 0.431529 1.0000\n C C6 1.0 0.4315289999999999 0.75 0.068471 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.7499999999999999 0.24783000000000013 0.25217 1.0000\n O O2 1.0 0.2521700000000001 0.7499999999999999 0.24783000000000002 1.0000\n O O3 1.0 0.24782999999999997 0.25217 0.75 1.0000\n O O4 1.0 0.7521699999999997 0.7478300000000003 0.25 1.0000\n O O5 1.0 0.2500000000000001 0.75217 0.74783 1.0000\n O O6 1.0 0.7478300000000001 0.24999999999999992 0.7521700000000001 1.0000\n O O7 1.0 0.682184 0.975679 0.511123 1.0000\n O O8 1.0 0.5111229999999998 0.682184 0.9756790000000002 1.0000\n O O9 1.0 0.975679 0.511123 0.682184 1.0000\n O O10 1.0 0.01112299999999981 0.4756790000000002 0.182184 1.0000\n O O11 1.0 0.18218400000000004 0.011122999999999965 0.4756790000000001 1.0000\n O O12 1.0 0.47567899999999996 0.182184 0.011123 1.0000\n O O13 1.0 0.317816 0.024320999999999947 0.4888770000000001 1.0000\n O O14 1.0 0.48887699999999995 0.3178160000000001 0.024321 1.0000\n O O15 1.0 0.024320999999999756 0.4888770000000001 0.31781600000000004 1.0000\n O O16 1.0 0.9888770000000001 0.524321 0.817816 1.0000\n O O17 1.0 0.8178159999999997 0.9888770000000003 0.524321 1.0000\n O O18 1.0 0.5243209999999999 0.8178160000000001 0.9888770000000002 1.0000\n O O19 1.0 0.12472100000000001 0.279245 0.606082 1.0000\n O O20 1.0 0.6060819999999999 0.12472100000000001 0.279245 1.0000\n O O21 1.0 0.27924499999999997 0.6060820000000001 0.124721 1.0000\n O O22 1.0 0.1060819999999998 0.7792450000000003 0.624721 1.0000\n O O23 1.0 0.624721 0.10608199999999995 0.7792450000000001 1.0000\n O O24 1.0 0.7792450000000001 0.624721 0.10608200000000001 1.0000\n O O25 1.0 0.8752789999999998 0.7207550000000004 0.39391800000000005 1.0000\n O O26 1.0 0.39391799999999955 0.8752790000000006 0.720755 1.0000\n O O27 1.0 0.7207550000000001 0.39391799999999993 0.875279 1.0000\n O O28 1.0 0.8939179999999993 0.220755 0.375279 1.0000\n O O29 1.0 0.37527899999999964 0.8939180000000003 0.220755 1.0000\n O O30 1.0 0.22075500000000012 0.375279 0.893918 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4C6Cl2O30Pu\n_chemical_formula_sum \"Mg4 C6 Cl2 O30 Pu1\"\n_cell_length_a 14.05252094\n_cell_length_b 14.05252094\n_cell_length_c 14.05252174\n_cell_angle_alpha 29.35717678999999\n_cell_angle_beta 29.35717678999999\n_cell_angle_gamma 29.357176760000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.1946059999999999 0.19460600000000008 0.19460600000000003 1.0000\n Mg Mg2 1.0 0.6946059999999995 0.6946060000000001 0.6946060000000001 1.0000\n Mg Mg3 1.0 0.8053939999999998 0.805394 0.805394 1.0000\n Mg Mg4 1.0 0.305394 0.305394 0.305394 1.0000\n C C1 1.0 0.2499999999999995 0.9315290000000005 0.568471 1.0000\n C C2 1.0 0.5684709999999998 0.25000000000000006 0.931529 1.0000\n C C3 1.0 0.9315289999999999 0.568471 0.25 1.0000\n C C4 1.0 0.06847099999999985 0.43152900000000016 0.75 1.0000\n C C5 1.0 0.7500000000000001 0.068471 0.431529 1.0000\n C C6 1.0 0.4315289999999999 0.75 0.068471 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.7499999999999999 0.24783000000000013 0.25217 1.0000\n O O2 1.0 0.2521700000000001 0.7499999999999999 0.24783000000000002 1.0000\n O O3 1.0 0.24782999999999997 0.25217 0.75 1.0000\n O O4 1.0 0.7521699999999997 0.7478300000000003 0.25 1.0000\n O O5 1.0 0.2500000000000001 0.75217 0.74783 1.0000\n O O6 1.0 0.7478300000000001 0.24999999999999992 0.7521700000000001 1.0000\n O O7 1.0 0.682184 0.975679 0.511123 1.0000\n O O8 1.0 0.5111229999999998 0.682184 0.9756790000000002 1.0000\n O O9 1.0 0.975679 0.511123 0.682184 1.0000\n O O10 1.0 0.01112299999999981 0.4756790000000002 0.182184 1.0000\n O O11 1.0 0.18218400000000004 0.011122999999999965 0.4756790000000001 1.0000\n O O12 1.0 0.47567899999999996 0.182184 0.011123 1.0000\n O O13 1.0 0.317816 0.024320999999999947 0.4888770000000001 1.0000\n O O14 1.0 0.48887699999999995 0.3178160000000001 0.024321 1.0000\n O O15 1.0 0.024320999999999756 0.4888770000000001 0.31781600000000004 1.0000\n O O16 1.0 0.9888770000000001 0.524321 0.817816 1.0000\n O O17 1.0 0.8178159999999997 0.9888770000000003 0.524321 1.0000\n O O18 1.0 0.5243209999999999 0.8178160000000001 0.9888770000000002 1.0000\n O O19 1.0 0.12472100000000001 0.279245 0.606082 1.0000\n O O20 1.0 0.6060819999999999 0.12472100000000001 0.279245 1.0000\n O O21 1.0 0.27924499999999997 0.6060820000000001 0.124721 1.0000\n O O22 1.0 0.1060819999999998 0.7792450000000003 0.624721 1.0000\n O O23 1.0 0.624721 0.10608199999999995 0.7792450000000001 1.0000\n O O24 1.0 0.7792450000000001 0.624721 0.10608200000000001 1.0000\n O O25 1.0 0.8752789999999998 0.7207550000000004 0.39391800000000005 1.0000\n O O26 1.0 0.39391799999999955 0.8752790000000006 0.720755 1.0000\n O O27 1.0 0.7207550000000001 0.39391799999999993 0.875279 1.0000\n O O28 1.0 0.8939179999999993 0.220755 0.375279 1.0000\n O O29 1.0 0.37527899999999964 0.8939180000000003 0.220755 1.0000\n O O30 1.0 0.22075500000000012 0.375279 0.893918 1.0000\n Pu Pu1 1.0 0.31062485599999995 0.3660303120000001 0.33200889600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5dc70ea7-5770-45d5-9d00-b2427d0a911c", "mp_id": "mp-800838", "action_prompt": "Insert a Fm atom in the line between atoms at indices 37 and 35, and the inserted atom must be 0.75 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Al2P4H30O30\n_chemical_formula_sum \"Mn2 Al2 P4 H30 O30\"\n_cell_length_a 9.711474\n_cell_length_b 10.19269047\n_cell_length_c 7.01071954\n_cell_angle_alpha 109.53788970000001\n_cell_angle_beta 99.52596611\n_cell_angle_gamma 99.03570302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.949689 0.676967 0.301648 1.0000\n Mn Mn2 1.0 0.050311 0.323033 0.698352 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n Al Al2 1.0 0.4999999999999999 0.9999999999999998 0.49999999999999983 1.0000\n P P1 1.0 0.646864 0.258152 0.297509 1.0000\n P P2 1.0 0.253604 0.09609699999999997 0.298182 1.0000\n P P3 1.0 0.746396 0.9039029999999999 0.701818 1.0000\n P P4 1.0 0.353136 0.7418479999999997 0.7024909999999996 1.0000\n H H1 1.0 0.945642 0.66682 0.012597 1.0000\n H H2 1.0 0.7806609999999999 0.537775 0.003030999999999999 1.0000\n H H3 1.0 0.995073 0.17503799999999994 0.14918199999999998 1.0000\n H H4 1.0 0.468411 0.6857569999999998 0.06923399999999999 1.0000\n H H5 1.0 0.8577290000000001 0.22711799999999993 0.144837 1.0000\n H H6 1.0 0.448812 0.48288099999999995 0.13051999999999997 1.0000\n H H7 1.0 0.46095499999999995 0.08738499999999998 0.12297699999999998 1.0000\n H H8 1.0 0.19608199999999998 0.020317999999999996 0.057207 1.0000\n H H9 1.0 0.690935 0.721361 0.260454 1.0000\n H H10 1.0 0.21905599999999997 0.710964 0.307982 1.0000\n H H11 1.0 0.4420259999999999 0.6811819999999998 0.317296 1.0000\n H H12 1.0 0.7537189999999999 0.7912599999999997 0.420163 1.0000\n H H13 1.0 0.9188469999999999 0.264981 0.4056529999999999 1.0000\n H H14 1.0 0.16213 0.514421 0.372001 1.0000\n H H15 1.0 0.9711499999999998 0.8518979999999999 0.599098 1.0000\n H H16 1.0 0.028849999999999983 0.14810199999999998 0.40090199999999987 1.0000\n H H17 1.0 0.8378699999999999 0.485579 0.6279989999999998 1.0000\n H H18 1.0 0.08115300000000002 0.735019 0.594347 1.0000\n H H19 1.0 0.24628100000000006 0.20874 0.579837 1.0000\n H H20 1.0 0.557974 0.31881799999999993 0.682704 1.0000\n H H21 1.0 0.780944 0.28903599999999996 0.6920179999999998 1.0000\n H H22 1.0 0.309065 0.278639 0.739546 1.0000\n H H23 1.0 0.803918 0.9796819999999999 0.942793 1.0000\n H H24 1.0 0.539045 0.912615 0.8770229999999999 1.0000\n H H25 1.0 0.551188 0.517119 0.86948 1.0000\n H H26 1.0 0.142271 0.7728819999999997 0.855163 1.0000\n H H27 1.0 0.531589 0.31424299999999994 0.9307659999999999 1.0000\n H H28 1.0 0.00492699999999995 0.8249619999999998 0.850818 1.0000\n H H29 1.0 0.21933899999999995 0.4622249999999999 0.9969689999999998 1.0000\n H H30 1.0 0.054357999999999976 0.33317999999999987 0.9874029999999999 1.0000\n O O1 1.0 0.8770209999999999 0.602048 0.067467 1.0000\n O O2 1.0 0.91003 0.167572 0.08227399999999999 1.0000\n O O3 1.0 0.4023 0.577184 0.10325599999999997 1.0000\n O O4 1.0 0.565369 0.135461 0.132863 1.0000\n O O5 1.0 0.272372 0.12592799999999998 0.139969 1.0000\n O O6 1.0 0.781844 0.802541 0.328383 1.0000\n O O7 1.0 0.8041359999999997 0.35689499999999996 0.288282 1.0000\n O O8 1.0 0.09320600000000001 0.985852 0.28975 1.0000\n O O9 1.0 0.342178 0.965317 0.340739 1.0000\n O O10 1.0 0.13419799999999998 0.5820369999999999 0.298112 1.0000\n O O11 1.0 0.576363 0.41548799999999997 0.338383 1.0000\n O O12 1.0 0.48012999999999967 0.7207069999999999 0.420874 1.0000\n O O13 1.0 0.633308 0.10161799999999999 0.391284 1.0000\n O O14 1.0 0.0066949999999999996 0.257543 0.460781 1.0000\n O O15 1.0 0.3098040000000001 0.314013 0.397484 1.0000\n O O16 1.0 0.690196 0.6859869999999999 0.602516 1.0000\n O O17 1.0 0.9933049999999997 0.7424569999999999 0.539219 1.0000\n O O18 1.0 0.3666920000000001 0.898382 0.608716 1.0000\n O O19 1.0 0.51987 0.2792929999999999 0.5791259999999999 1.0000\n O O20 1.0 0.42363699999999993 0.5845119999999999 0.661617 1.0000\n O O21 1.0 0.8658019999999998 0.417963 0.701888 1.0000\n O O22 1.0 0.657822 0.034683 0.659261 1.0000\n O O23 1.0 0.9067939999999999 0.014147999999999999 0.71025 1.0000\n O O24 1.0 0.195864 0.643105 0.711718 1.0000\n O O25 1.0 0.218156 0.197459 0.671617 1.0000\n O O26 1.0 0.727628 0.8740719999999998 0.860031 1.0000\n O O27 1.0 0.43463099999999993 0.8645389999999998 0.867137 1.0000\n O O28 1.0 0.5977 0.422816 0.896744 1.0000\n O O29 1.0 0.08996999999999995 0.832428 0.9177259999999998 1.0000\n O O30 1.0 0.12297900000000003 0.397952 0.932533 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Al2P4H30O30Fm\n_chemical_formula_sum \"Mn2 Al2 P4 H30 O30 Fm1\"\n_cell_length_a 9.711474\n_cell_length_b 10.19269047\n_cell_length_c 7.01071954\n_cell_angle_alpha 109.53788970000001\n_cell_angle_beta 99.52596611\n_cell_angle_gamma 99.03570302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.949689 0.676967 0.301648 1.0000\n Mn Mn2 1.0 0.050311 0.323033 0.698352 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999983 1.0000\n Al Al2 1.0 0.4999999999999999 0.9999999999999998 0.49999999999999983 1.0000\n P P1 1.0 0.646864 0.258152 0.297509 1.0000\n P P2 1.0 0.253604 0.09609699999999997 0.298182 1.0000\n P P3 1.0 0.746396 0.9039029999999999 0.701818 1.0000\n P P4 1.0 0.353136 0.7418479999999997 0.7024909999999996 1.0000\n H H1 1.0 0.945642 0.66682 0.012597 1.0000\n H H2 1.0 0.7806609999999999 0.537775 0.003030999999999999 1.0000\n H H3 1.0 0.995073 0.17503799999999994 0.14918199999999998 1.0000\n H H4 1.0 0.468411 0.6857569999999998 0.06923399999999999 1.0000\n H H5 1.0 0.8577290000000001 0.22711799999999993 0.144837 1.0000\n H H6 1.0 0.448812 0.48288099999999995 0.13051999999999997 1.0000\n H H7 1.0 0.46095499999999995 0.08738499999999998 0.12297699999999998 1.0000\n H H8 1.0 0.19608199999999998 0.020317999999999996 0.057207 1.0000\n H H9 1.0 0.690935 0.721361 0.260454 1.0000\n H H10 1.0 0.21905599999999997 0.710964 0.307982 1.0000\n H H11 1.0 0.4420259999999999 0.6811819999999998 0.317296 1.0000\n H H12 1.0 0.7537189999999999 0.7912599999999997 0.420163 1.0000\n H H13 1.0 0.9188469999999999 0.264981 0.4056529999999999 1.0000\n H H14 1.0 0.16213 0.514421 0.372001 1.0000\n H H15 1.0 0.9711499999999998 0.8518979999999999 0.599098 1.0000\n H H16 1.0 0.028849999999999983 0.14810199999999998 0.40090199999999987 1.0000\n H H17 1.0 0.8378699999999999 0.485579 0.6279989999999998 1.0000\n H H18 1.0 0.08115300000000002 0.735019 0.594347 1.0000\n H H19 1.0 0.24628100000000006 0.20874 0.579837 1.0000\n H H20 1.0 0.557974 0.31881799999999993 0.682704 1.0000\n H H21 1.0 0.780944 0.28903599999999996 0.6920179999999998 1.0000\n H H22 1.0 0.309065 0.278639 0.739546 1.0000\n H H23 1.0 0.803918 0.9796819999999999 0.942793 1.0000\n H H24 1.0 0.539045 0.912615 0.8770229999999999 1.0000\n H H25 1.0 0.551188 0.517119 0.86948 1.0000\n H H26 1.0 0.142271 0.7728819999999997 0.855163 1.0000\n H H27 1.0 0.531589 0.31424299999999994 0.9307659999999999 1.0000\n H H28 1.0 0.00492699999999995 0.8249619999999998 0.850818 1.0000\n H H29 1.0 0.21933899999999995 0.4622249999999999 0.9969689999999998 1.0000\n H H30 1.0 0.054357999999999976 0.33317999999999987 0.9874029999999999 1.0000\n O O1 1.0 0.8770209999999999 0.602048 0.067467 1.0000\n O O2 1.0 0.91003 0.167572 0.08227399999999999 1.0000\n O O3 1.0 0.4023 0.577184 0.10325599999999997 1.0000\n O O4 1.0 0.565369 0.135461 0.132863 1.0000\n O O5 1.0 0.272372 0.12592799999999998 0.139969 1.0000\n O O6 1.0 0.781844 0.802541 0.328383 1.0000\n O O7 1.0 0.8041359999999997 0.35689499999999996 0.288282 1.0000\n O O8 1.0 0.09320600000000001 0.985852 0.28975 1.0000\n O O9 1.0 0.342178 0.965317 0.340739 1.0000\n O O10 1.0 0.13419799999999998 0.5820369999999999 0.298112 1.0000\n O O11 1.0 0.576363 0.41548799999999997 0.338383 1.0000\n O O12 1.0 0.48012999999999967 0.7207069999999999 0.420874 1.0000\n O O13 1.0 0.633308 0.10161799999999999 0.391284 1.0000\n O O14 1.0 0.0066949999999999996 0.257543 0.460781 1.0000\n O O15 1.0 0.3098040000000001 0.314013 0.397484 1.0000\n O O16 1.0 0.690196 0.6859869999999999 0.602516 1.0000\n O O17 1.0 0.9933049999999997 0.7424569999999999 0.539219 1.0000\n O O18 1.0 0.3666920000000001 0.898382 0.608716 1.0000\n O O19 1.0 0.51987 0.2792929999999999 0.5791259999999999 1.0000\n O O20 1.0 0.42363699999999993 0.5845119999999999 0.661617 1.0000\n O O21 1.0 0.8658019999999998 0.417963 0.701888 1.0000\n O O22 1.0 0.657822 0.034683 0.659261 1.0000\n O O23 1.0 0.9067939999999999 0.014147999999999999 0.71025 1.0000\n O O24 1.0 0.195864 0.643105 0.711718 1.0000\n O O25 1.0 0.218156 0.197459 0.671617 1.0000\n O O26 1.0 0.727628 0.8740719999999998 0.860031 1.0000\n O O27 1.0 0.43463099999999993 0.8645389999999998 0.867137 1.0000\n O O28 1.0 0.5977 0.422816 0.896744 1.0000\n O O29 1.0 0.08996999999999995 0.832428 0.9177259999999998 1.0000\n O O30 1.0 0.12297900000000003 0.397952 0.932533 1.0000\n Fm Fm1 1.0 0.04763538399999994 0.40006235199999984 0.9688274399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0424fe2b-87f8-4248-8ea7-b94a92d44f22", "mp_id": "mp-1200810", "action_prompt": "Insert a Ta atom in the line between atoms at indices 51 and 32, and the inserted atom must be 1.55 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs16Nb8S44\n_chemical_formula_sum \"Cs16 Nb8 S44\"\n_cell_length_a 14.244914\n_cell_length_b 8.242934\n_cell_length_c 18.75667\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.547961 0.299956 0.302959 1.0000\n Cs Cs2 1.0 0.452039 0.700044 0.802959 1.0000\n Cs Cs3 1.0 0.952039 0.299956 0.802959 1.0000\n Cs Cs4 1.0 0.047961 0.700044 0.302959 1.0000\n Cs Cs5 1.0 0.737119 0.838043 0.40907400000000016 1.0000\n Cs Cs6 1.0 0.262881 0.161957 0.909074 1.0000\n Cs Cs7 1.0 0.762881 0.838043 0.909074 1.0000\n Cs Cs8 1.0 0.237119 0.161957 0.40907400000000016 1.0000\n Cs Cs9 1.0 0.7144280000000003 0.68932 0.15684700000000001 1.0000\n Cs Cs10 1.0 0.285572 0.31068 0.6568470000000002 1.0000\n Cs Cs11 1.0 0.7855720000000003 0.68932 0.6568470000000002 1.0000\n Cs Cs12 1.0 0.214428 0.31068 0.15684700000000001 1.0000\n Cs Cs13 1.0 0.577102 0.322148 0.005157 1.0000\n Cs Cs14 1.0 0.422898 0.677852 0.505157 1.0000\n Cs Cs15 1.0 0.9228980000000001 0.322148 0.505157 1.0000\n Cs Cs16 1.0 0.077102 0.677852 0.005157 1.0000\n Nb Nb1 1.0 0.6215480000000002 0.27916 0.749133 1.0000\n Nb Nb2 1.0 0.3784520000000001 0.72084 0.249133 1.0000\n Nb Nb3 1.0 0.8784520000000003 0.27916 0.249133 1.0000\n Nb Nb4 1.0 0.121548 0.72084 0.749133 1.0000\n Nb Nb5 1.0 0.57074 0.236616 0.5644840000000001 1.0000\n Nb Nb6 1.0 0.42926 0.763384 0.064484 1.0000\n Nb Nb7 1.0 0.92926 0.236616 0.064484 1.0000\n Nb Nb8 1.0 0.07074 0.763384 0.5644840000000001 1.0000\n S S1 1.0 0.525948 0.043672 0.661633 1.0000\n S S2 1.0 0.47405200000000014 0.956328 0.16163300000000005 1.0000\n S S3 1.0 0.9740520000000004 0.043672 0.16163300000000005 1.0000\n S S4 1.0 0.025948 0.956328 0.661633 1.0000\n S S5 1.0 0.7403960000000004 0.25114 0.650783 1.0000\n S S6 1.0 0.259604 0.74886 0.15078300000000006 1.0000\n S S7 1.0 0.7596040000000002 0.25114 0.15078300000000006 1.0000\n S S8 1.0 0.240396 0.74886 0.650783 1.0000\n S S9 1.0 0.536957 0.757933 0.300136 1.0000\n S S10 1.0 0.4630430000000001 0.242067 0.8001360000000002 1.0000\n S S11 1.0 0.9630430000000003 0.757933 0.8001360000000002 1.0000\n S S12 1.0 0.036957 0.242067 0.300136 1.0000\n S S13 1.0 0.602669 0.943535 0.578028 1.0000\n S S14 1.0 0.3973310000000001 0.056465 0.078028 1.0000\n S S15 1.0 0.897331 0.943535 0.078028 1.0000\n S S16 1.0 0.10266900000000001 0.056465 0.578028 1.0000\n S S17 1.0 0.685281 0.233729 0.46240700000000007 1.0000\n S S18 1.0 0.314719 0.766271 0.962407 1.0000\n S S19 1.0 0.8147190000000001 0.233729 0.962407 1.0000\n S S20 1.0 0.185281 0.766271 0.46240700000000007 1.0000\n S S21 1.0 0.7478710000000002 0.084205 0.23339300000000002 1.0000\n S S22 1.0 0.252129 0.915795 0.7333930000000002 1.0000\n S S23 1.0 0.7521290000000004 0.084205 0.7333930000000002 1.0000\n S S24 1.0 0.24787100000000004 0.915795 0.23339300000000002 1.0000\n S S25 1.0 0.563369 0.092301 0.8461890000000003 1.0000\n S S26 1.0 0.436631 0.907699 0.346189 1.0000\n S S27 1.0 0.9366310000000002 0.092301 0.346189 1.0000\n S S28 1.0 0.063369 0.907699 0.8461890000000003 1.0000\n S S29 1.0 0.667989 0.456338 0.5124040000000001 1.0000\n S S30 1.0 0.332011 0.543662 0.012404000000000004 1.0000\n S S31 1.0 0.832011 0.456338 0.012404000000000004 1.0000\n S S32 1.0 0.167989 0.543662 0.5124040000000001 1.0000\n S S33 1.0 0.53553 0.448386 0.657719 1.0000\n S S34 1.0 0.46447 0.551614 0.157719 1.0000\n S S35 1.0 0.9644700000000002 0.448386 0.157719 1.0000\n S S36 1.0 0.03553 0.551614 0.657719 1.0000\n S S37 1.0 0.5641090000000001 0.750918 0.001488 1.0000\n S S38 1.0 0.435891 0.24908200000000003 0.501488 1.0000\n S S39 1.0 0.935891 0.750918 0.501488 1.0000\n S S40 1.0 0.064109 0.24908200000000003 0.001488 1.0000\n S S41 1.0 0.684133 0.482476 0.8144650000000001 1.0000\n S S42 1.0 0.315867 0.517524 0.314465 1.0000\n S S43 1.0 0.815867 0.482476 0.314465 1.0000\n S S44 1.0 0.184133 0.517524 0.8144650000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs16Nb8S44Ta\n_chemical_formula_sum \"Cs16 Nb8 S44 Ta1\"\n_cell_length_a 14.244914\n_cell_length_b 8.242934\n_cell_length_c 18.75667\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.547961 0.299956 0.302959 1.0000\n Cs Cs2 1.0 0.452039 0.700044 0.802959 1.0000\n Cs Cs3 1.0 0.952039 0.299956 0.802959 1.0000\n Cs Cs4 1.0 0.047961 0.700044 0.302959 1.0000\n Cs Cs5 1.0 0.737119 0.838043 0.40907400000000016 1.0000\n Cs Cs6 1.0 0.262881 0.161957 0.909074 1.0000\n Cs Cs7 1.0 0.762881 0.838043 0.909074 1.0000\n Cs Cs8 1.0 0.237119 0.161957 0.40907400000000016 1.0000\n Cs Cs9 1.0 0.7144280000000003 0.68932 0.15684700000000001 1.0000\n Cs Cs10 1.0 0.285572 0.31068 0.6568470000000002 1.0000\n Cs Cs11 1.0 0.7855720000000003 0.68932 0.6568470000000002 1.0000\n Cs Cs12 1.0 0.214428 0.31068 0.15684700000000001 1.0000\n Cs Cs13 1.0 0.577102 0.322148 0.005157 1.0000\n Cs Cs14 1.0 0.422898 0.677852 0.505157 1.0000\n Cs Cs15 1.0 0.9228980000000001 0.322148 0.505157 1.0000\n Cs Cs16 1.0 0.077102 0.677852 0.005157 1.0000\n Nb Nb1 1.0 0.6215480000000002 0.27916 0.749133 1.0000\n Nb Nb2 1.0 0.3784520000000001 0.72084 0.249133 1.0000\n Nb Nb3 1.0 0.8784520000000003 0.27916 0.249133 1.0000\n Nb Nb4 1.0 0.121548 0.72084 0.749133 1.0000\n Nb Nb5 1.0 0.57074 0.236616 0.5644840000000001 1.0000\n Nb Nb6 1.0 0.42926 0.763384 0.064484 1.0000\n Nb Nb7 1.0 0.92926 0.236616 0.064484 1.0000\n Nb Nb8 1.0 0.07074 0.763384 0.5644840000000001 1.0000\n S S1 1.0 0.525948 0.043672 0.661633 1.0000\n S S2 1.0 0.47405200000000014 0.956328 0.16163300000000005 1.0000\n S S3 1.0 0.9740520000000004 0.043672 0.16163300000000005 1.0000\n S S4 1.0 0.025948 0.956328 0.661633 1.0000\n S S5 1.0 0.7403960000000004 0.25114 0.650783 1.0000\n S S6 1.0 0.259604 0.74886 0.15078300000000006 1.0000\n S S7 1.0 0.7596040000000002 0.25114 0.15078300000000006 1.0000\n S S8 1.0 0.240396 0.74886 0.650783 1.0000\n S S9 1.0 0.536957 0.757933 0.300136 1.0000\n S S10 1.0 0.4630430000000001 0.242067 0.8001360000000002 1.0000\n S S11 1.0 0.9630430000000003 0.757933 0.8001360000000002 1.0000\n S S12 1.0 0.036957 0.242067 0.300136 1.0000\n S S13 1.0 0.602669 0.943535 0.578028 1.0000\n S S14 1.0 0.3973310000000001 0.056465 0.078028 1.0000\n S S15 1.0 0.897331 0.943535 0.078028 1.0000\n S S16 1.0 0.10266900000000001 0.056465 0.578028 1.0000\n S S17 1.0 0.685281 0.233729 0.46240700000000007 1.0000\n S S18 1.0 0.314719 0.766271 0.962407 1.0000\n S S19 1.0 0.8147190000000001 0.233729 0.962407 1.0000\n S S20 1.0 0.185281 0.766271 0.46240700000000007 1.0000\n S S21 1.0 0.7478710000000002 0.084205 0.23339300000000002 1.0000\n S S22 1.0 0.252129 0.915795 0.7333930000000002 1.0000\n S S23 1.0 0.7521290000000004 0.084205 0.7333930000000002 1.0000\n S S24 1.0 0.24787100000000004 0.915795 0.23339300000000002 1.0000\n S S25 1.0 0.563369 0.092301 0.8461890000000003 1.0000\n S S26 1.0 0.436631 0.907699 0.346189 1.0000\n S S27 1.0 0.9366310000000002 0.092301 0.346189 1.0000\n S S28 1.0 0.063369 0.907699 0.8461890000000003 1.0000\n S S29 1.0 0.667989 0.456338 0.5124040000000001 1.0000\n S S30 1.0 0.332011 0.543662 0.012404000000000004 1.0000\n S S31 1.0 0.832011 0.456338 0.012404000000000004 1.0000\n S S32 1.0 0.167989 0.543662 0.5124040000000001 1.0000\n S S33 1.0 0.53553 0.448386 0.657719 1.0000\n S S34 1.0 0.46447 0.551614 0.157719 1.0000\n S S35 1.0 0.9644700000000002 0.448386 0.157719 1.0000\n S S36 1.0 0.03553 0.551614 0.657719 1.0000\n S S37 1.0 0.5641090000000001 0.750918 0.001488 1.0000\n S S38 1.0 0.435891 0.24908200000000003 0.501488 1.0000\n S S39 1.0 0.935891 0.750918 0.501488 1.0000\n S S40 1.0 0.064109 0.24908200000000003 0.001488 1.0000\n S S41 1.0 0.684133 0.482476 0.8144650000000001 1.0000\n S S42 1.0 0.315867 0.517524 0.314465 1.0000\n S S43 1.0 0.815867 0.482476 0.314465 1.0000\n S S44 1.0 0.184133 0.517524 0.8144650000000001 1.0000\n Ta Ta1 1.0 0.12304108799999999 0.888828484 0.7773863220000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df586ea9-9b93-4791-8f69-6acf230ba78d", "mp_id": "mp-1210133", "action_prompt": "Insert a Ge atom in the line between atoms at indices 32 and 38, and the inserted atom must be 4.10 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ga4P8O28\n_chemical_formula_sum \"Na4 Ga4 P8 O28\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ga4P8O28Ge\n_chemical_formula_sum \"Na4 Ga4 P8 O28 Ge1\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n Ge Ge1 1.0 0.42962156399999996 0.4035113120000001 0.13098354399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "620cd966-6a3d-44ef-8cf0-b37743e5083d", "mp_id": "mp-1227615", "action_prompt": "Insert a Li atom in the line between atoms at indices 25 and 3, and the inserted atom must be 8.40 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4ZrCo25\n_chemical_formula_sum \"Ce4 Zr1 Co25\"\n_cell_length_a 4.00569073\n_cell_length_b 4.85437428\n_cell_length_c 21.19516167\n_cell_angle_alpha 96.43421040999999\n_cell_angle_beta 89.99720571\n_cell_angle_gamma 90.01281617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.9999789499999999 0.59873617 0.19826739 1.0000\n Ce Ce2 1.0 1.5149999999999999e-05 0.2006404 0.40065304 1.0000\n Ce Ce3 1.0 0.99997873 0.79986966 0.60013962 1.0000\n Ce Ce4 1.0 1.5669999999999984e-05 0.40082189000000007 0.8014843000000001 1.0000\n Zr Zr1 1.0 4.469999999999955e-06 0.9999252800000001 0.9997573000000001 1.0000\n Co Co1 1.0 1.862e-05 0.06588605 0.13063477 1.0000\n Co Co2 1.0 0.9999959200000001 0.66515283 0.33262101 1.0000\n Co Co3 1.0 0.99999409 0.2663005 0.53316211 1.0000\n Co Co4 1.0 0.999991 0.8658777300000001 0.73298475 1.0000\n Co Co5 1.0 1.537e-05 0.46766636 0.93424449 1.0000\n Co Co6 1.0 0.9999888799999999 0.53201396 0.06563077 1.0000\n Co Co7 1.0 8.170000000000003e-06 0.13406184 0.26660028 1.0000\n Co Co8 1.0 2.589999999999991e-06 0.73410655 0.46778135 1.0000\n Co Co9 1.0 1.550999999999996e-05 0.33408074 0.66675952 1.0000\n Co Co10 1.0 0.9999758699999999 0.93433659 0.86920679 1.0000\n Co Co11 1.0 0.49997974 0.09871201 0.19867644 1.0000\n Co Co12 1.0 0.49999574 0.70087918 0.4000616900000001 1.0000\n Co Co13 1.0 0.50000726 0.29937772 0.60015691 1.0000\n Co Co14 1.0 0.50001575 0.9011701700000002 0.8011390600000001 1.0000\n Co Co15 1.0 0.50000691 0.49984167 0.99987899 1.0000\n Co Co16 1.0 0.49997481 0.28640645 0.09454334 1.0000\n Co Co17 1.0 0.5000191199999997 0.9010494300000002 0.29992737 1.0000\n Co Co18 1.0 0.4999989 0.50004449 0.50019699 1.0000\n Co Co19 1.0 0.49998661 0.09969904000000002 0.70022266 1.0000\n Co Co20 1.0 0.50002421 0.71325621 0.90520403 1.0000\n Co Co21 1.0 0.49999511999999996 0.80815148 0.09445481 1.0000\n Co Co22 1.0 0.49999653 0.39881702999999996 0.29994402 1.0000\n Co Co23 1.0 0.50000022 0.0002852200000000005 0.50017308 1.0000\n Co Co24 1.0 0.50000315 0.60050175 0.70018316 1.0000\n Co Co25 1.0 0.49999694 0.1918315700000002 0.9053099800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4ZrCo25Li\n_chemical_formula_sum \"Ce4 Zr1 Co25 Li1\"\n_cell_length_a 4.00569073\n_cell_length_b 4.85437428\n_cell_length_c 21.19516167\n_cell_angle_alpha 96.43421040999999\n_cell_angle_beta 89.99720571\n_cell_angle_gamma 90.01281617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.9999789499999999 0.59873617 0.19826739 1.0000\n Ce Ce2 1.0 1.5149999999999999e-05 0.2006404 0.40065304 1.0000\n Ce Ce3 1.0 0.99997873 0.79986966 0.60013962 1.0000\n Ce Ce4 1.0 1.5669999999999984e-05 0.40082189000000007 0.8014843000000001 1.0000\n Zr Zr1 1.0 4.469999999999955e-06 0.9999252800000001 0.9997573000000001 1.0000\n Co Co1 1.0 1.862e-05 0.06588605 0.13063477 1.0000\n Co Co2 1.0 0.9999959200000001 0.66515283 0.33262101 1.0000\n Co Co3 1.0 0.99999409 0.2663005 0.53316211 1.0000\n Co Co4 1.0 0.999991 0.8658777300000001 0.73298475 1.0000\n Co Co5 1.0 1.537e-05 0.46766636 0.93424449 1.0000\n Co Co6 1.0 0.9999888799999999 0.53201396 0.06563077 1.0000\n Co Co7 1.0 8.170000000000003e-06 0.13406184 0.26660028 1.0000\n Co Co8 1.0 2.589999999999991e-06 0.73410655 0.46778135 1.0000\n Co Co9 1.0 1.550999999999996e-05 0.33408074 0.66675952 1.0000\n Co Co10 1.0 0.9999758699999999 0.93433659 0.86920679 1.0000\n Co Co11 1.0 0.49997974 0.09871201 0.19867644 1.0000\n Co Co12 1.0 0.49999574 0.70087918 0.4000616900000001 1.0000\n Co Co13 1.0 0.50000726 0.29937772 0.60015691 1.0000\n Co Co14 1.0 0.50001575 0.9011701700000002 0.8011390600000001 1.0000\n Co Co15 1.0 0.50000691 0.49984167 0.99987899 1.0000\n Co Co16 1.0 0.49997481 0.28640645 0.09454334 1.0000\n Co Co17 1.0 0.5000191199999997 0.9010494300000002 0.29992737 1.0000\n Co Co18 1.0 0.4999989 0.50004449 0.50019699 1.0000\n Co Co19 1.0 0.49998661 0.09969904000000002 0.70022266 1.0000\n Co Co20 1.0 0.50002421 0.71325621 0.90520403 1.0000\n Co Co21 1.0 0.49999511999999996 0.80815148 0.09445481 1.0000\n Co Co22 1.0 0.49999653 0.39881702999999996 0.29994402 1.0000\n Co Co23 1.0 0.50000022 0.0002852200000000005 0.50017308 1.0000\n Co Co24 1.0 0.50000315 0.60050175 0.70018316 1.0000\n Co Co25 1.0 0.49999694 0.1918315700000002 0.9053099800000001 1.0000\n Li Li1 1.0 0.22850627865 0.58697151263 0.4783718230700001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f539cfdd-531e-4947-9f60-db332d81fb90", "mp_id": "mp-2019122", "action_prompt": "Insert a Gd atom in the line between atoms at indices 8 and 4, and the inserted atom must be 5.72 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Br8\n_chemical_formula_sum \"Sm4 Br8\"\n_cell_length_a 3.97962433\n_cell_length_b 6.79900415\n_cell_length_c 14.29591839\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.7480867800000002 0.0006387800000000004 1.0000\n Sm Sm2 1.0 0.75 0.25191322 0.9993612200000002 1.0000\n Sm Sm3 1.0 0.75 0.75191322 0.50063878 1.0000\n Sm Sm4 1.0 0.25 0.24808678 0.49936122000000016 1.0000\n Br Br1 1.0 0.25 0.58381573 0.6289044900000001 1.0000\n Br Br2 1.0 0.75 0.4161842700000002 0.3710955100000002 1.0000\n Br Br3 1.0 0.75 0.9161842700000004 0.12890449000000004 1.0000\n Br Br4 1.0 0.25 0.08381573 0.87109551 1.0000\n Br Br5 1.0 0.25 0.41264387000000013 0.12958528 1.0000\n Br Br6 1.0 0.75 0.58735613 0.8704147200000001 1.0000\n Br Br7 1.0 0.75 0.08735613000000003 0.62958528 1.0000\n Br Br8 1.0 0.25 0.91264387 0.37041472 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Br8Gd\n_chemical_formula_sum \"Sm4 Br8 Gd1\"\n_cell_length_a 3.97962433\n_cell_length_b 6.79900415\n_cell_length_c 14.29591839\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.7480867800000002 0.0006387800000000004 1.0000\n Sm Sm2 1.0 0.75 0.25191322 0.9993612200000002 1.0000\n Sm Sm3 1.0 0.75 0.75191322 0.50063878 1.0000\n Sm Sm4 1.0 0.25 0.24808678 0.49936122000000016 1.0000\n Br Br1 1.0 0.25 0.58381573 0.6289044900000001 1.0000\n Br Br2 1.0 0.75 0.4161842700000002 0.3710955100000002 1.0000\n Br Br3 1.0 0.75 0.9161842700000004 0.12890449000000004 1.0000\n Br Br4 1.0 0.25 0.08381573 0.87109551 1.0000\n Br Br5 1.0 0.25 0.41264387000000013 0.12958528 1.0000\n Br Br6 1.0 0.75 0.58735613 0.8704147200000001 1.0000\n Br Br7 1.0 0.75 0.08735613000000003 0.62958528 1.0000\n Br Br8 1.0 0.25 0.91264387 0.37041472 1.0000\n Gd Gd1 1.0 0.25 0.54804081126 0.5245467751100001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85c075b5-8d1d-41c1-a032-2f86a72d33df", "mp_id": "mp-861565", "action_prompt": "Insert a Sr atom in the line between atoms at indices 16 and 8, and the inserted atom must be 1.05 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn7O3F9\n_chemical_formula_sum \"Mn7 O3 F9\"\n_cell_length_a 6.319617\n_cell_length_b 6.36859739\n_cell_length_c 6.47183273\n_cell_angle_alpha 89.80964627\n_cell_angle_beta 89.10617251999999\n_cell_angle_gamma 89.38792207\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9327100000000003 0.757357 0.4363719999999998 1.0000\n Mn Mn2 1.0 0.7568800000000003 0.455867 0.082988 1.0000\n Mn Mn3 1.0 0.563206 0.931098 0.7335859999999997 1.0000\n Mn Mn4 1.0 0.42878 0.058628 0.23846699999999998 1.0000\n Mn Mn5 1.0 0.259904 0.578216 0.9438109999999997 1.0000\n Mn Mn6 1.0 0.047659 0.247564 0.5756479999999999 1.0000\n Mn Mn7 1.0 0.013729000000000002 0.96944 0.975312 1.0000\n O O1 1.0 0.9724830000000002 0.700067 0.10562499999999996 1.0000\n O O2 1.0 0.888166 0.973358 0.680933 1.0000\n O O3 1.0 0.3160020000000001 0.9129910000000001 0.957951 1.0000\n F F1 1.0 0.8264420000000003 0.42242 0.40129099999999984 1.0000\n F F2 1.0 0.7166760000000002 0.103964 0.057081 1.0000\n F F3 1.0 0.5933540000000002 0.5953870000000001 0.8320599999999998 1.0000\n F F4 1.0 0.58893 0.8200690000000003 0.4028649999999999 1.0000\n F F5 1.0 0.425919 0.391814 0.162595 1.0000\n F F6 1.0 0.383873 0.158394 0.5660269999999998 1.0000\n F F7 1.0 0.15302800000000005 0.573052 0.62066 1.0000\n F F8 1.0 0.09004800000000002 0.06123400000000001 0.300071 1.0000\n F F9 1.0 0.050627 0.299023 0.919872 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn7O3F9Sr\n_chemical_formula_sum \"Mn7 O3 F9 Sr1\"\n_cell_length_a 6.319617\n_cell_length_b 6.36859739\n_cell_length_c 6.47183273\n_cell_angle_alpha 89.80964627\n_cell_angle_beta 89.10617251999999\n_cell_angle_gamma 89.38792207\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9327100000000003 0.757357 0.4363719999999998 1.0000\n Mn Mn2 1.0 0.7568800000000003 0.455867 0.082988 1.0000\n Mn Mn3 1.0 0.563206 0.931098 0.7335859999999997 1.0000\n Mn Mn4 1.0 0.42878 0.058628 0.23846699999999998 1.0000\n Mn Mn5 1.0 0.259904 0.578216 0.9438109999999997 1.0000\n Mn Mn6 1.0 0.047659 0.247564 0.5756479999999999 1.0000\n Mn Mn7 1.0 0.013729000000000002 0.96944 0.975312 1.0000\n O O1 1.0 0.9724830000000002 0.700067 0.10562499999999996 1.0000\n O O2 1.0 0.888166 0.973358 0.680933 1.0000\n O O3 1.0 0.3160020000000001 0.9129910000000001 0.957951 1.0000\n F F1 1.0 0.8264420000000003 0.42242 0.40129099999999984 1.0000\n F F2 1.0 0.7166760000000002 0.103964 0.057081 1.0000\n F F3 1.0 0.5933540000000002 0.5953870000000001 0.8320599999999998 1.0000\n F F4 1.0 0.58893 0.8200690000000003 0.4028649999999999 1.0000\n F F5 1.0 0.425919 0.391814 0.162595 1.0000\n F F6 1.0 0.383873 0.158394 0.5660269999999998 1.0000\n F F7 1.0 0.15302800000000005 0.573052 0.62066 1.0000\n F F8 1.0 0.09004800000000002 0.06123400000000001 0.300071 1.0000\n F F9 1.0 0.050627 0.299023 0.919872 1.0000\n Sr Sr1 1.0 0.2978501860000001 0.651912282 0.632533781 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf7290eb-8adc-4b64-9609-66f8c20ba02b", "mp_id": "mp-995218", "action_prompt": "Insert a Ta atom in the line between atoms at indices 20 and 4, and the inserted atom must be 5.77 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8C10O4\n_chemical_formula_sum \"H8 C10 O4\"\n_cell_length_a 4.579524\n_cell_length_b 6.002159869999999\n_cell_length_c 9.11976597\n_cell_angle_alpha 95.13690385\n_cell_angle_beta 101.65791057000001\n_cell_angle_gamma 111.98061829000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09792499999999998 0.075254 0.388906 1.0000\n H H2 1.0 0.9020750000000001 0.9247460000000001 0.611094 1.0000\n H H3 1.0 0.466136 0.84483 0.375601 1.0000\n H H4 1.0 0.5338640000000001 0.15517000000000009 0.624399 1.0000\n H H5 1.0 0.6142510000000002 0.2649810000000001 0.9684590000000001 1.0000\n H H6 1.0 0.385749 0.735019 0.031541 1.0000\n H H7 1.0 0.3218230000000001 0.135495 0.073437 1.0000\n H H8 1.0 0.6781770000000001 0.8645050000000001 0.926563 1.0000\n C C1 1.0 0.2732930000000001 0.261386 0.438034 1.0000\n C C2 1.0 0.726707 0.738614 0.561966 1.0000\n C C3 1.0 0.48088100000000006 0.695081 0.43166 1.0000\n C C4 1.0 0.5191190000000004 0.304919 0.56834 1.0000\n C C5 1.0 0.986427 0.421447 0.23201400000000003 1.0000\n C C6 1.0 0.013573000000000026 0.578553 0.767986 1.0000\n C C7 1.0 0.251481 0.45622099999999993 0.368722 1.0000\n C C8 1.0 0.7485190000000003 0.543779 0.631278 1.0000\n C C9 1.0 0.5357960000000002 0.127684 0.039803 1.0000\n C C10 1.0 0.464204 0.8723159999999999 0.9601970000000001 1.0000\n O O1 1.0 0.796274 0.18123 0.175887 1.0000\n O O2 1.0 0.20372599999999993 0.8187699999999999 0.824113 1.0000\n O O3 1.0 0.942571 0.58925 0.177403 1.0000\n O O4 1.0 0.057428999999999994 0.41074999999999995 0.8225969999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8C10O4Ta\n_chemical_formula_sum \"H8 C10 O4 Ta1\"\n_cell_length_a 4.579524\n_cell_length_b 6.002159869999999\n_cell_length_c 9.11976597\n_cell_angle_alpha 95.13690385\n_cell_angle_beta 101.65791057000001\n_cell_angle_gamma 111.98061829000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09792499999999998 0.075254 0.388906 1.0000\n H H2 1.0 0.9020750000000001 0.9247460000000001 0.611094 1.0000\n H H3 1.0 0.466136 0.84483 0.375601 1.0000\n H H4 1.0 0.5338640000000001 0.15517000000000009 0.624399 1.0000\n H H5 1.0 0.6142510000000002 0.2649810000000001 0.9684590000000001 1.0000\n H H6 1.0 0.385749 0.735019 0.031541 1.0000\n H H7 1.0 0.3218230000000001 0.135495 0.073437 1.0000\n H H8 1.0 0.6781770000000001 0.8645050000000001 0.926563 1.0000\n C C1 1.0 0.2732930000000001 0.261386 0.438034 1.0000\n C C2 1.0 0.726707 0.738614 0.561966 1.0000\n C C3 1.0 0.48088100000000006 0.695081 0.43166 1.0000\n C C4 1.0 0.5191190000000004 0.304919 0.56834 1.0000\n C C5 1.0 0.986427 0.421447 0.23201400000000003 1.0000\n C C6 1.0 0.013573000000000026 0.578553 0.767986 1.0000\n C C7 1.0 0.251481 0.45622099999999993 0.368722 1.0000\n C C8 1.0 0.7485190000000003 0.543779 0.631278 1.0000\n C C9 1.0 0.5357960000000002 0.127684 0.039803 1.0000\n C C10 1.0 0.464204 0.8723159999999999 0.9601970000000001 1.0000\n O O1 1.0 0.796274 0.18123 0.175887 1.0000\n O O2 1.0 0.20372599999999993 0.8187699999999999 0.824113 1.0000\n O O3 1.0 0.942571 0.58925 0.177403 1.0000\n O O4 1.0 0.057428999999999994 0.41074999999999995 0.8225969999999999 1.0000\n Ta Ta1 1.0 0.7035540400000001 0.353182168 0.753291768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "200372bc-e1fc-46f4-b6ef-f23bb412bc78", "mp_id": "mp-1192592", "action_prompt": "Insert a As atom in the line between atoms at indices 10 and 5, and the inserted atom must be 6.20 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce6Mg23Sb\n_chemical_formula_sum \"Ce6 Mg23 Sb1\"\n_cell_length_a 10.28510572\n_cell_length_b 10.28510572\n_cell_length_c 10.28510572\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.783534 0.783534 0.2164659999999999 1.0000\n Ce Ce2 1.0 0.216466 0.783534 0.2164659999999999 1.0000\n Ce Ce3 1.0 0.783534 0.21646599999999996 0.2164659999999999 1.0000\n Ce Ce4 1.0 0.216466 0.21646599999999996 0.783534 1.0000\n Ce Ce5 1.0 0.7835339999999998 0.21646599999999996 0.783534 1.0000\n Ce Ce6 1.0 0.21646599999999988 0.7835340000000001 0.783534 1.0000\n Mg Mg1 1.0 0.8287230000000002 0.8287229999999999 0.513831 1.0000\n Mg Mg2 1.0 0.8287230000000001 0.513831 0.828723 1.0000\n Mg Mg3 1.0 0.5138310000000003 0.8287229999999998 0.828723 1.0000\n Mg Mg4 1.0 0.8287229999999998 0.8287229999999998 0.828723 1.0000\n Mg Mg5 1.0 0.171277 0.171277 0.486169 1.0000\n Mg Mg6 1.0 0.17127700000000007 0.486169 0.171277 1.0000\n Mg Mg7 1.0 0.486169 0.171277 0.171277 1.0000\n Mg Mg8 1.0 0.171277 0.171277 0.171277 1.0000\n Mg Mg9 1.0 0.6214980000000001 0.621498 0.135507 1.0000\n Mg Mg10 1.0 0.6214980000000003 0.13550700000000004 0.6214979999999997 1.0000\n Mg Mg11 1.0 0.13550700000000013 0.6214980000000001 0.6214979999999997 1.0000\n Mg Mg12 1.0 0.621498 0.6214980000000001 0.6214979999999997 1.0000\n Mg Mg13 1.0 0.3785020000000002 0.37850200000000006 0.8644929999999997 1.0000\n Mg Mg14 1.0 0.3785019999999999 0.8644930000000001 0.378502 1.0000\n Mg Mg15 1.0 0.8644930000000001 0.378502 0.378502 1.0000\n Mg Mg16 1.0 0.37850200000000006 0.378502 0.378502 1.0000\n Mg Mg17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg18 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mg Mg19 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg20 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Mg Mg21 1.0 8.635578902927652e-17 0.4999999999999998 0.0 1.0000\n Mg Mg22 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg23 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce6Mg23SbAs\n_chemical_formula_sum \"Ce6 Mg23 Sb1 As1\"\n_cell_length_a 10.28510572\n_cell_length_b 10.28510572\n_cell_length_c 10.28510572\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.783534 0.783534 0.2164659999999999 1.0000\n Ce Ce2 1.0 0.216466 0.783534 0.2164659999999999 1.0000\n Ce Ce3 1.0 0.783534 0.21646599999999996 0.2164659999999999 1.0000\n Ce Ce4 1.0 0.216466 0.21646599999999996 0.783534 1.0000\n Ce Ce5 1.0 0.7835339999999998 0.21646599999999996 0.783534 1.0000\n Ce Ce6 1.0 0.21646599999999988 0.7835340000000001 0.783534 1.0000\n Mg Mg1 1.0 0.8287230000000002 0.8287229999999999 0.513831 1.0000\n Mg Mg2 1.0 0.8287230000000001 0.513831 0.828723 1.0000\n Mg Mg3 1.0 0.5138310000000003 0.8287229999999998 0.828723 1.0000\n Mg Mg4 1.0 0.8287229999999998 0.8287229999999998 0.828723 1.0000\n Mg Mg5 1.0 0.171277 0.171277 0.486169 1.0000\n Mg Mg6 1.0 0.17127700000000007 0.486169 0.171277 1.0000\n Mg Mg7 1.0 0.486169 0.171277 0.171277 1.0000\n Mg Mg8 1.0 0.171277 0.171277 0.171277 1.0000\n Mg Mg9 1.0 0.6214980000000001 0.621498 0.135507 1.0000\n Mg Mg10 1.0 0.6214980000000003 0.13550700000000004 0.6214979999999997 1.0000\n Mg Mg11 1.0 0.13550700000000013 0.6214980000000001 0.6214979999999997 1.0000\n Mg Mg12 1.0 0.621498 0.6214980000000001 0.6214979999999997 1.0000\n Mg Mg13 1.0 0.3785020000000002 0.37850200000000006 0.8644929999999997 1.0000\n Mg Mg14 1.0 0.3785019999999999 0.8644930000000001 0.378502 1.0000\n Mg Mg15 1.0 0.8644930000000001 0.378502 0.378502 1.0000\n Mg Mg16 1.0 0.37850200000000006 0.378502 0.378502 1.0000\n Mg Mg17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg18 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mg Mg19 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg20 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Mg Mg21 1.0 8.635578902927652e-17 0.4999999999999998 0.0 1.0000\n Mg Mg22 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg23 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.20408421399999999 0.6157755819999999 0.70205599 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7da8e572-7ca1-4ce1-a4c8-789a58a94efb", "mp_id": "mp-1217721", "action_prompt": "Insert a P atom in the line between atoms at indices 12 and 16, and the inserted atom must be 4.13 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Al8Fe4\n_chemical_formula_sum \"Tb6 Al8 Fe4\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Al8Fe4P\n_chemical_formula_sum \"Tb6 Al8 Fe4 P1\"\n_cell_length_a 5.41548454\n_cell_length_b 5.42113991\n_cell_length_c 13.43452047\n_cell_angle_alpha 90.33912397\n_cell_angle_beta 89.20829155000001\n_cell_angle_gamma 119.18295097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.337673 0.668614 0.91933 1.0000\n Tb Tb2 1.0 0.011846000000000002 0.002551 0.246169 1.0000\n Tb Tb3 1.0 0.668143 0.33068700000000006 0.583 1.0000\n Tb Tb4 1.0 0.331857 0.669313 0.6670000000000001 1.0000\n Tb Tb5 1.0 0.9881550000000001 0.997449 0.0038310000000000015 1.0000\n Tb Tb6 1.0 0.662327 0.33138600000000007 0.33067 1.0000\n Al Al1 1.0 0.168166 0.335524 0.456428 1.0000\n Al Al2 1.0 0.8318340000000001 0.664476 0.793572 1.0000\n Al Al3 1.0 0.343404 0.679225 0.286191 1.0000\n Al Al4 1.0 5.919635162131685e-17 5.827591326314207e-17 0.6250000000000001 1.0000\n Al Al5 1.0 0.656596 0.320775 0.9638090000000002 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.125 1.0000\n Al Al7 1.0 0.6669720000000003 0.8327820000000002 0.45697800000000005 1.0000\n Al Al8 1.0 0.333028 0.167218 0.793022 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.49999999999999994 0.125 1.0000\n Fe Fe2 1.0 0.16620399999999996 0.8329870000000001 0.457915 1.0000\n Fe Fe3 1.0 0.8337960000000001 0.167013 0.7920850000000002 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.0 0.125 1.0000\n P P1 1.0 0.7792445520000001 0.3847194630000001 0.682505011 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f60e06e3-7a00-4be1-8133-aaeb70b6d306", "mp_id": "mp-24508", "action_prompt": "Insert a Ni atom in the line between atoms at indices 27 and 29, and the inserted atom must be 2.43 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4H12N4F16\n_chemical_formula_sum \"Zr4 H12 N4 F16\"\n_cell_length_a 6.146749\n_cell_length_b 8.19149329\n_cell_length_c 8.70000203\n_cell_angle_alpha 106.9740498\n_cell_angle_beta 103.99847975\n_cell_angle_gamma 106.73398347\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.7569190000000001 0.712447 0.160265 1.0000\n Zr Zr2 1.0 0.243081 0.287553 0.839735 1.0000\n Zr Zr3 1.0 0.7765640000000001 0.20792200000000013 0.12905200000000008 1.0000\n Zr Zr4 1.0 0.22343600000000005 0.792078 0.870948 1.0000\n H H1 1.0 0.281036 0.856568 0.299001 1.0000\n H H2 1.0 0.718964 0.143432 0.700999 1.0000\n H H3 1.0 0.18889600000000015 0.7862760000000002 0.4410600000000002 1.0000\n H H4 1.0 0.8111040000000002 0.2137240000000001 0.5589400000000003 1.0000\n H H5 1.0 0.269279 0.26444 0.32027 1.0000\n H H6 1.0 0.7307210000000001 0.73556 0.67973 1.0000\n H H7 1.0 0.19575400000000007 0.417763 0.445318 1.0000\n H H8 1.0 0.7981890000000001 0.009811000000000016 0.558984 1.0000\n H H9 1.0 0.2821560000000002 0.4519210000000003 0.28660100000000016 1.0000\n H H10 1.0 0.7178440000000003 0.548079 0.713399 1.0000\n H H11 1.0 0.201811 0.990189 0.441016 1.0000\n H H12 1.0 0.804246 0.582237 0.554682 1.0000\n N N1 1.0 0.183531 0.354597 0.321499 1.0000\n N N2 1.0 0.16072800000000007 0.8560980000000001 0.362472 1.0000\n N N3 1.0 0.839272 0.143902 0.637528 1.0000\n N N4 1.0 0.816469 0.645403 0.678501 1.0000\n F F1 1.0 0.396175 0.06677 0.088911 1.0000\n F F2 1.0 0.742527 0.316758 0.356523 1.0000\n F F3 1.0 0.2852450000000001 0.234686 0.612099 1.0000\n F F4 1.0 0.7147550000000001 0.7653140000000002 0.387901 1.0000\n F F5 1.0 0.4296550000000001 0.765888 0.096556 1.0000\n F F6 1.0 0.25747300000000034 0.6832420000000002 0.6434770000000003 1.0000\n F F7 1.0 0.4442330000000001 0.459077 0.11150300000000005 1.0000\n F F8 1.0 0.603825 0.93323 0.911089 1.0000\n F F9 1.0 0.89271 0.503096 0.167937 1.0000\n F F10 1.0 0.10728999999999997 0.496904 0.832063 1.0000\n F F11 1.0 0.009054000000000001 0.217431 0.980349 1.0000\n F F12 1.0 0.9909460000000002 0.782569 0.019651 1.0000\n F F13 1.0 0.857031 0.010100000000000019 0.22317900000000004 1.0000\n F F14 1.0 0.14296899999999998 0.9898999999999999 0.776821 1.0000\n F F15 1.0 0.5557670000000001 0.5409230000000002 0.888497 1.0000\n F F16 1.0 0.5703449999999999 0.2341119999999999 0.903444 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4H12N4F16Ni\n_chemical_formula_sum \"Zr4 H12 N4 F16 Ni1\"\n_cell_length_a 6.146749\n_cell_length_b 8.19149329\n_cell_length_c 8.70000203\n_cell_angle_alpha 106.9740498\n_cell_angle_beta 103.99847975\n_cell_angle_gamma 106.73398347\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.7569190000000001 0.712447 0.160265 1.0000\n Zr Zr2 1.0 0.243081 0.287553 0.839735 1.0000\n Zr Zr3 1.0 0.7765640000000001 0.20792200000000013 0.12905200000000008 1.0000\n Zr Zr4 1.0 0.22343600000000005 0.792078 0.870948 1.0000\n H H1 1.0 0.281036 0.856568 0.299001 1.0000\n H H2 1.0 0.718964 0.143432 0.700999 1.0000\n H H3 1.0 0.18889600000000015 0.7862760000000002 0.4410600000000002 1.0000\n H H4 1.0 0.8111040000000002 0.2137240000000001 0.5589400000000003 1.0000\n H H5 1.0 0.269279 0.26444 0.32027 1.0000\n H H6 1.0 0.7307210000000001 0.73556 0.67973 1.0000\n H H7 1.0 0.19575400000000007 0.417763 0.445318 1.0000\n H H8 1.0 0.7981890000000001 0.009811000000000016 0.558984 1.0000\n H H9 1.0 0.2821560000000002 0.4519210000000003 0.28660100000000016 1.0000\n H H10 1.0 0.7178440000000003 0.548079 0.713399 1.0000\n H H11 1.0 0.201811 0.990189 0.441016 1.0000\n H H12 1.0 0.804246 0.582237 0.554682 1.0000\n N N1 1.0 0.183531 0.354597 0.321499 1.0000\n N N2 1.0 0.16072800000000007 0.8560980000000001 0.362472 1.0000\n N N3 1.0 0.839272 0.143902 0.637528 1.0000\n N N4 1.0 0.816469 0.645403 0.678501 1.0000\n F F1 1.0 0.396175 0.06677 0.088911 1.0000\n F F2 1.0 0.742527 0.316758 0.356523 1.0000\n F F3 1.0 0.2852450000000001 0.234686 0.612099 1.0000\n F F4 1.0 0.7147550000000001 0.7653140000000002 0.387901 1.0000\n F F5 1.0 0.4296550000000001 0.765888 0.096556 1.0000\n F F6 1.0 0.25747300000000034 0.6832420000000002 0.6434770000000003 1.0000\n F F7 1.0 0.4442330000000001 0.459077 0.11150300000000005 1.0000\n F F8 1.0 0.603825 0.93323 0.911089 1.0000\n F F9 1.0 0.89271 0.503096 0.167937 1.0000\n F F10 1.0 0.10728999999999997 0.496904 0.832063 1.0000\n F F11 1.0 0.009054000000000001 0.217431 0.980349 1.0000\n F F12 1.0 0.9909460000000002 0.782569 0.019651 1.0000\n F F13 1.0 0.857031 0.010100000000000019 0.22317900000000004 1.0000\n F F14 1.0 0.14296899999999998 0.9898999999999999 0.776821 1.0000\n F F15 1.0 0.5557670000000001 0.5409230000000002 0.888497 1.0000\n F F16 1.0 0.5703449999999999 0.2341119999999999 0.903444 1.0000\n Ni Ni1 1.0 0.2790911099999999 0.6478727959999999 0.859405996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc8aee10-c6f2-4555-be19-fe50874af47e", "mp_id": "mp-769705", "action_prompt": "Insert a La atom in the line between atoms at indices 27 and 18, and the inserted atom must be 2.90 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4Co8O16\n_chemical_formula_sum \"Cd4 Co8 O16\"\n_cell_length_a 5.066793\n_cell_length_b 5.90934957\n_cell_length_c 11.010851280000002\n_cell_angle_alpha 89.0754837\n_cell_angle_beta 89.91991697\n_cell_angle_gamma 89.28698270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.9744629999999999 0.258712 0.24967400000000003 1.0000\n Cd Cd2 1.0 0.645318 0.246426 0.7499890000000001 1.0000\n Cd Cd3 1.0 0.356029 0.752081 0.24990700000000002 1.0000\n Cd Cd4 1.0 0.027164 0.7412140000000002 0.750278 1.0000\n Co Co1 1.0 0.9910349999999999 0.753589 0.011752 1.0000\n Co Co2 1.0 0.007392 0.247352 0.988612 1.0000\n Co Co3 1.0 0.992422 0.7485760000000001 0.489552 1.0000\n Co Co4 1.0 0.008049999999999998 0.248053 0.51054 1.0000\n Co Co5 1.0 0.499571 0.999767 0.9999250000000001 1.0000\n Co Co6 1.0 0.502235 0.9993500000000001 0.505572 1.0000\n Co Co7 1.0 0.49934 0.499532 0.999739 1.0000\n Co Co8 1.0 0.4980280000000001 0.4998260000000001 0.49519100000000005 1.0000\n O O1 1.0 0.83594 0.9774270000000002 0.900026 1.0000\n O O2 1.0 0.821748 0.997828 0.614244 1.0000\n O O3 1.0 0.848779 0.50246 0.594097 1.0000\n O O4 1.0 0.8339730000000001 0.480409 0.889679 1.0000\n O O5 1.0 0.667684 0.7439520000000001 0.09674600000000001 1.0000\n O O6 1.0 0.668486 0.7566970000000001 0.40316099999999994 1.0000\n O O7 1.0 0.686805 0.249272 0.085002 1.0000\n O O8 1.0 0.686794 0.251311 0.414025 1.0000\n O O9 1.0 0.314666 0.74495 0.586555 1.0000\n O O10 1.0 0.313047 0.7524980000000001 0.913875 1.0000\n O O11 1.0 0.331081 0.250327 0.597171 1.0000\n O O12 1.0 0.331359 0.255094 0.902775 1.0000\n O O13 1.0 0.16631 0.020582000000000003 0.10306400000000002 1.0000\n O O14 1.0 0.152854 0.0040089999999999995 0.405579 1.0000\n O O15 1.0 0.162631 0.51783 0.10559599999999998 1.0000\n O O16 1.0 0.176796 0.500876 0.387673 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4Co8O16La\n_chemical_formula_sum \"Cd4 Co8 O16 La1\"\n_cell_length_a 5.066793\n_cell_length_b 5.90934957\n_cell_length_c 11.010851280000002\n_cell_angle_alpha 89.0754837\n_cell_angle_beta 89.91991697\n_cell_angle_gamma 89.28698270000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.9744629999999999 0.258712 0.24967400000000003 1.0000\n Cd Cd2 1.0 0.645318 0.246426 0.7499890000000001 1.0000\n Cd Cd3 1.0 0.356029 0.752081 0.24990700000000002 1.0000\n Cd Cd4 1.0 0.027164 0.7412140000000002 0.750278 1.0000\n Co Co1 1.0 0.9910349999999999 0.753589 0.011752 1.0000\n Co Co2 1.0 0.007392 0.247352 0.988612 1.0000\n Co Co3 1.0 0.992422 0.7485760000000001 0.489552 1.0000\n Co Co4 1.0 0.008049999999999998 0.248053 0.51054 1.0000\n Co Co5 1.0 0.499571 0.999767 0.9999250000000001 1.0000\n Co Co6 1.0 0.502235 0.9993500000000001 0.505572 1.0000\n Co Co7 1.0 0.49934 0.499532 0.999739 1.0000\n Co Co8 1.0 0.4980280000000001 0.4998260000000001 0.49519100000000005 1.0000\n O O1 1.0 0.83594 0.9774270000000002 0.900026 1.0000\n O O2 1.0 0.821748 0.997828 0.614244 1.0000\n O O3 1.0 0.848779 0.50246 0.594097 1.0000\n O O4 1.0 0.8339730000000001 0.480409 0.889679 1.0000\n O O5 1.0 0.667684 0.7439520000000001 0.09674600000000001 1.0000\n O O6 1.0 0.668486 0.7566970000000001 0.40316099999999994 1.0000\n O O7 1.0 0.686805 0.249272 0.085002 1.0000\n O O8 1.0 0.686794 0.251311 0.414025 1.0000\n O O9 1.0 0.314666 0.74495 0.586555 1.0000\n O O10 1.0 0.313047 0.7524980000000001 0.913875 1.0000\n O O11 1.0 0.331081 0.250327 0.597171 1.0000\n O O12 1.0 0.331359 0.255094 0.902775 1.0000\n O O13 1.0 0.16631 0.020582000000000003 0.10306400000000002 1.0000\n O O14 1.0 0.152854 0.0040089999999999995 0.405579 1.0000\n O O15 1.0 0.162631 0.51783 0.10559599999999998 1.0000\n O O16 1.0 0.176796 0.500876 0.387673 1.0000\n La La1 1.0 0.5072818320000001 0.33783660800000004 0.191542192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "216bfc0d-7b58-41ee-b1fe-7fb3edb7faf6", "mp_id": "mp-775461", "action_prompt": "Insert a Rg atom in the line between atoms at indices 20 and 7, and the inserted atom must be 2.72 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V12Fe4O32\n_chemical_formula_sum \"Li8 V12 Fe4 O32\"\n_cell_length_a 8.419902\n_cell_length_b 8.419902\n_cell_length_c 8.529101\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.496189 0.747213 0.872873 1.0000\n Li Li2 1.0 0.252787 0.503811 0.6271270000000002 1.0000\n Li Li3 1.0 0.7527870000000003 0.9961889999999999 0.622873 1.0000\n Li Li4 1.0 0.9961889999999999 0.7527870000000003 0.377127 1.0000\n Li Li5 1.0 0.503811 0.252787 0.3728730000000002 1.0000\n Li Li6 1.0 0.747213 0.496189 0.127127 1.0000\n Li Li7 1.0 0.247213 0.0038109999999999997 0.12287300000000001 1.0000\n Li Li8 1.0 0.0038109999999999997 0.247213 0.8771270000000003 1.0000\n V V1 1.0 0.87393 0.621135 0.750831 1.0000\n V V2 1.0 0.631442 0.368558 0.75 1.0000\n V V3 1.0 0.378865 0.12607 0.7491690000000002 1.0000\n V V4 1.0 0.878865 0.37393 0.500831 1.0000\n V V5 1.0 0.131442 0.131442 0.49999999999999994 1.0000\n V V6 1.0 0.37393 0.878865 0.49916900000000003 1.0000\n V V7 1.0 0.12607 0.378865 0.250831 1.0000\n V V8 1.0 0.368558 0.631442 0.25 1.0000\n V V9 1.0 0.621135 0.87393 0.249169 1.0000\n V V10 1.0 0.12113500000000002 0.62607 0.000831 1.0000\n V V11 1.0 0.868558 0.868558 0.0 1.0000\n V V12 1.0 0.62607 0.12113500000000002 0.999169 1.0000\n Fe Fe1 1.0 0.125466 0.8745340000000004 0.75 1.0000\n Fe Fe2 1.0 0.625466 0.625466 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.8745340000000004 0.125466 0.25 1.0000\n Fe Fe4 1.0 0.374534 0.374534 0.0 1.0000\n O O1 1.0 0.105957 0.629958 0.76405 1.0000\n O O2 1.0 0.888833 0.859029 0.762285 1.0000\n O O3 1.0 0.618103 0.12420400000000001 0.766721 1.0000\n O O4 1.0 0.649838 0.617962 0.73899 1.0000\n O O5 1.0 0.382038 0.3501620000000001 0.7610100000000001 1.0000\n O O6 1.0 0.8757960000000004 0.3818970000000001 0.7332790000000003 1.0000\n O O7 1.0 0.140971 0.111167 0.737715 1.0000\n O O8 1.0 0.370042 0.894043 0.7359500000000003 1.0000\n O O9 1.0 0.8700420000000003 0.605957 0.51405 1.0000\n O O10 1.0 0.6409710000000002 0.3888330000000001 0.512285 1.0000\n O O11 1.0 0.375796 0.118103 0.516721 1.0000\n O O12 1.0 0.882038 0.14983800000000008 0.48899000000000004 1.0000\n O O13 1.0 0.14983800000000008 0.882038 0.51101 1.0000\n O O14 1.0 0.118103 0.375796 0.48327900000000007 1.0000\n O O15 1.0 0.3888330000000001 0.6409710000000002 0.4877150000000001 1.0000\n O O16 1.0 0.605957 0.8700420000000003 0.48595000000000005 1.0000\n O O17 1.0 0.894043 0.370042 0.2640500000000002 1.0000\n O O18 1.0 0.111167 0.140971 0.262285 1.0000\n O O19 1.0 0.3818970000000001 0.8757960000000004 0.266721 1.0000\n O O20 1.0 0.3501620000000001 0.382038 0.23899000000000004 1.0000\n O O21 1.0 0.617962 0.649838 0.2610100000000001 1.0000\n O O22 1.0 0.12420400000000001 0.618103 0.233279 1.0000\n O O23 1.0 0.859029 0.888833 0.23771500000000004 1.0000\n O O24 1.0 0.629958 0.105957 0.23595 1.0000\n O O25 1.0 0.129958 0.394043 0.014050000000000005 1.0000\n O O26 1.0 0.35902900000000015 0.6111670000000003 0.012285000000000006 1.0000\n O O27 1.0 0.624204 0.881897 0.016721 1.0000\n O O28 1.0 0.11796200000000004 0.850162 0.98899 1.0000\n O O29 1.0 0.850162 0.11796200000000004 0.01101 1.0000\n O O30 1.0 0.881897 0.624204 0.983279 1.0000\n O O31 1.0 0.6111670000000003 0.35902900000000015 0.987715 1.0000\n O O32 1.0 0.394043 0.129958 0.9859500000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V12Fe4O32Rg\n_chemical_formula_sum \"Li8 V12 Fe4 O32 Rg1\"\n_cell_length_a 8.419902\n_cell_length_b 8.419902\n_cell_length_c 8.529101\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.496189 0.747213 0.872873 1.0000\n Li Li2 1.0 0.252787 0.503811 0.6271270000000002 1.0000\n Li Li3 1.0 0.7527870000000003 0.9961889999999999 0.622873 1.0000\n Li Li4 1.0 0.9961889999999999 0.7527870000000003 0.377127 1.0000\n Li Li5 1.0 0.503811 0.252787 0.3728730000000002 1.0000\n Li Li6 1.0 0.747213 0.496189 0.127127 1.0000\n Li Li7 1.0 0.247213 0.0038109999999999997 0.12287300000000001 1.0000\n Li Li8 1.0 0.0038109999999999997 0.247213 0.8771270000000003 1.0000\n V V1 1.0 0.87393 0.621135 0.750831 1.0000\n V V2 1.0 0.631442 0.368558 0.75 1.0000\n V V3 1.0 0.378865 0.12607 0.7491690000000002 1.0000\n V V4 1.0 0.878865 0.37393 0.500831 1.0000\n V V5 1.0 0.131442 0.131442 0.49999999999999994 1.0000\n V V6 1.0 0.37393 0.878865 0.49916900000000003 1.0000\n V V7 1.0 0.12607 0.378865 0.250831 1.0000\n V V8 1.0 0.368558 0.631442 0.25 1.0000\n V V9 1.0 0.621135 0.87393 0.249169 1.0000\n V V10 1.0 0.12113500000000002 0.62607 0.000831 1.0000\n V V11 1.0 0.868558 0.868558 0.0 1.0000\n V V12 1.0 0.62607 0.12113500000000002 0.999169 1.0000\n Fe Fe1 1.0 0.125466 0.8745340000000004 0.75 1.0000\n Fe Fe2 1.0 0.625466 0.625466 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.8745340000000004 0.125466 0.25 1.0000\n Fe Fe4 1.0 0.374534 0.374534 0.0 1.0000\n O O1 1.0 0.105957 0.629958 0.76405 1.0000\n O O2 1.0 0.888833 0.859029 0.762285 1.0000\n O O3 1.0 0.618103 0.12420400000000001 0.766721 1.0000\n O O4 1.0 0.649838 0.617962 0.73899 1.0000\n O O5 1.0 0.382038 0.3501620000000001 0.7610100000000001 1.0000\n O O6 1.0 0.8757960000000004 0.3818970000000001 0.7332790000000003 1.0000\n O O7 1.0 0.140971 0.111167 0.737715 1.0000\n O O8 1.0 0.370042 0.894043 0.7359500000000003 1.0000\n O O9 1.0 0.8700420000000003 0.605957 0.51405 1.0000\n O O10 1.0 0.6409710000000002 0.3888330000000001 0.512285 1.0000\n O O11 1.0 0.375796 0.118103 0.516721 1.0000\n O O12 1.0 0.882038 0.14983800000000008 0.48899000000000004 1.0000\n O O13 1.0 0.14983800000000008 0.882038 0.51101 1.0000\n O O14 1.0 0.118103 0.375796 0.48327900000000007 1.0000\n O O15 1.0 0.3888330000000001 0.6409710000000002 0.4877150000000001 1.0000\n O O16 1.0 0.605957 0.8700420000000003 0.48595000000000005 1.0000\n O O17 1.0 0.894043 0.370042 0.2640500000000002 1.0000\n O O18 1.0 0.111167 0.140971 0.262285 1.0000\n O O19 1.0 0.3818970000000001 0.8757960000000004 0.266721 1.0000\n O O20 1.0 0.3501620000000001 0.382038 0.23899000000000004 1.0000\n O O21 1.0 0.617962 0.649838 0.2610100000000001 1.0000\n O O22 1.0 0.12420400000000001 0.618103 0.233279 1.0000\n O O23 1.0 0.859029 0.888833 0.23771500000000004 1.0000\n O O24 1.0 0.629958 0.105957 0.23595 1.0000\n O O25 1.0 0.129958 0.394043 0.014050000000000005 1.0000\n O O26 1.0 0.35902900000000015 0.6111670000000003 0.012285000000000006 1.0000\n O O27 1.0 0.624204 0.881897 0.016721 1.0000\n O O28 1.0 0.11796200000000004 0.850162 0.98899 1.0000\n O O29 1.0 0.850162 0.11796200000000004 0.01101 1.0000\n O O30 1.0 0.881897 0.624204 0.983279 1.0000\n O O31 1.0 0.6111670000000003 0.35902900000000015 0.987715 1.0000\n O O32 1.0 0.394043 0.129958 0.9859500000000001 1.0000\n Rg Rg1 1.0 0.065246775 0.5640101050000002 0.8129278650000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "daf583fa-87ee-4822-ba02-02a872e6e39c", "mp_id": "mp-1246907", "action_prompt": "Insert a Nb atom in the line between atoms at indices 9 and 3, and the inserted atom must be 1.36 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Co4N8\n_chemical_formula_sum \"Sr6 Co4 N8\"\n_cell_length_a 7.06809409\n_cell_length_b 8.63697807\n_cell_length_c 5.5587382\n_cell_angle_alpha 89.99999805\n_cell_angle_beta 93.41871608999999\n_cell_angle_gamma 127.66064499000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2503615900000002 0.98959271 0.05392381 1.0000\n Sr Sr2 1.0 0.74963841 0.73923211 0.4460761900000001 1.0000\n Sr Sr3 1.0 0.74963841 0.01040729000000001 0.9460761900000002 1.0000\n Sr Sr4 1.0 0.25036159 0.26076789 0.55392381 1.0000\n Sr Sr5 1.0 0.0 0.5932427 0.7500000000000001 1.0000\n Sr Sr6 1.0 0.0 0.4067573 0.25 1.0000\n Co Co1 1.0 0.57977416 0.16267928 0.57279645 1.0000\n Co Co2 1.0 0.42022584 0.58290511 0.92720355 1.0000\n Co Co3 1.0 0.4202258400000003 0.8373207200000002 0.42720355000000004 1.0000\n Co Co4 1.0 0.57977416 0.41709489 0.07279645000000001 1.0000\n N N1 1.0 0.2513561 0.93785231 0.5299251900000002 1.0000\n N N2 1.0 0.7486439 0.6864972 0.97007481 1.0000\n N N3 1.0 0.7486439 0.062147690000000005 0.4700748100000001 1.0000\n N N4 1.0 0.2513561 0.3135028 0.029925190000000004 1.0000\n N N5 1.0 0.6496205600000002 0.26632315 0.8953359600000003 1.0000\n N N6 1.0 0.35037944 0.61670159 0.60466404 1.0000\n N N7 1.0 0.35037944 0.73367685 0.10466404000000001 1.0000\n N N8 1.0 0.6496205600000001 0.38329841 0.39533596 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Co4N8Nb\n_chemical_formula_sum \"Sr6 Co4 N8 Nb1\"\n_cell_length_a 7.06809409\n_cell_length_b 8.63697807\n_cell_length_c 5.5587382\n_cell_angle_alpha 89.99999805\n_cell_angle_beta 93.41871608999999\n_cell_angle_gamma 127.66064499000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2503615900000002 0.98959271 0.05392381 1.0000\n Sr Sr2 1.0 0.74963841 0.73923211 0.4460761900000001 1.0000\n Sr Sr3 1.0 0.74963841 0.01040729000000001 0.9460761900000002 1.0000\n Sr Sr4 1.0 0.25036159 0.26076789 0.55392381 1.0000\n Sr Sr5 1.0 0.0 0.5932427 0.7500000000000001 1.0000\n Sr Sr6 1.0 0.0 0.4067573 0.25 1.0000\n Co Co1 1.0 0.57977416 0.16267928 0.57279645 1.0000\n Co Co2 1.0 0.42022584 0.58290511 0.92720355 1.0000\n Co Co3 1.0 0.4202258400000003 0.8373207200000002 0.42720355000000004 1.0000\n Co Co4 1.0 0.57977416 0.41709489 0.07279645000000001 1.0000\n N N1 1.0 0.2513561 0.93785231 0.5299251900000002 1.0000\n N N2 1.0 0.7486439 0.6864972 0.97007481 1.0000\n N N3 1.0 0.7486439 0.062147690000000005 0.4700748100000001 1.0000\n N N4 1.0 0.2513561 0.3135028 0.029925190000000004 1.0000\n N N5 1.0 0.6496205600000002 0.26632315 0.8953359600000003 1.0000\n N N6 1.0 0.35037944 0.61670159 0.60466404 1.0000\n N N7 1.0 0.35037944 0.73367685 0.10466404000000001 1.0000\n N N8 1.0 0.6496205600000001 0.38329841 0.39533596 1.0000\n Nb Nb1 1.0 0.44669148172000006 0.35393878200000006 0.2671719034400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c491e34-6515-4207-94ff-e28e7aebf108", "mp_id": "mp-28481", "action_prompt": "Insert a Ra atom in the line between atoms at indices 11 and 34, and the inserted atom must be 4.33 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Cl8O32\n_chemical_formula_sum \"Ti2 Cl8 O32\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Cl8O32Ra\n_chemical_formula_sum \"Ti2 Cl8 O32 Ra1\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n Ra Ra1 1.0 0.5415020088 0.8290851064 0.9111112492000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7590c243-e99f-4141-b345-19ddf62c8096", "mp_id": "mp-2240397", "action_prompt": "Insert a Mg atom in the line between atoms at indices 2 and 0, and the inserted atom must be 1.80 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCd2Bi2O6\n_chemical_formula_sum \"Mg1 Cd2 Bi2 O6\"\n_cell_length_a 5.56458951\n_cell_length_b 7.0200275\n_cell_length_c 5.771075549999999\n_cell_angle_alpha 63.13246041999998\n_cell_angle_beta 117.61251132\n_cell_angle_gamma 114.96516471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35442290000000004 0.27169800000000016 0.26333399 1.0000\n Cd Cd1 1.0 0.69541334 0.4098481900000001 0.89785696 1.0000\n Cd Cd2 1.0 0.46226031 0.85399351 0.021044780000000003 1.0000\n Bi Bi1 1.0 0.88365021 0.050578399999999975 0.64708386 1.0000\n Bi Bi2 1.0 0.10231103000000005 0.6254012700000002 0.46597177 1.0000\n O O1 1.0 0.020105820000000066 0.7186377300000001 0.73008892 1.0000\n O O2 1.0 0.5855656 0.1677139 0.68571581 1.0000\n O O3 1.0 0.22398651000000003 0.33695303 0.83690227 1.0000\n O O4 1.0 0.65476709 0.57640209 0.19490452 1.0000\n O O5 1.0 0.4544900100000002 0.9817626600000003 0.3082175300000001 1.0000\n O O6 1.0 0.02135917 0.28826021 0.30304659 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCd2Bi2O6Mg\n_chemical_formula_sum \"Mg2 Cd2 Bi2 O6\"\n_cell_length_a 5.56458951\n_cell_length_b 7.0200275\n_cell_length_c 5.771075549999999\n_cell_angle_alpha 63.13246041999998\n_cell_angle_beta 117.61251132\n_cell_angle_gamma 114.96516471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35442290000000004 0.27169800000000016 0.26333399 1.0000\n Cd Cd1 1.0 0.69541334 0.4098481900000001 0.89785696 1.0000\n Cd Cd2 1.0 0.46226031 0.85399351 0.021044780000000003 1.0000\n Bi Bi1 1.0 0.88365021 0.050578399999999975 0.64708386 1.0000\n Bi Bi2 1.0 0.10231103000000005 0.6254012700000002 0.46597177 1.0000\n O O1 1.0 0.020105820000000066 0.7186377300000001 0.73008892 1.0000\n O O2 1.0 0.5855656 0.1677139 0.68571581 1.0000\n O O3 1.0 0.22398651000000003 0.33695303 0.83690227 1.0000\n O O4 1.0 0.65476709 0.57640209 0.19490452 1.0000\n O O5 1.0 0.4544900100000002 0.9817626600000003 0.3082175300000001 1.0000\n O O6 1.0 0.02135917 0.28826021 0.30304659 1.0000\n Mg Mg2 1.0 0.4075867431300001 0.5587696864300001 0.14388540947000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53d93384-353c-45be-81c8-3bdb72ef99de", "mp_id": "mp-1031722", "action_prompt": "Insert a Rg atom in the line between atoms at indices 6 and 4, and the inserted atom must be 0.52 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6CoBiO8\n_chemical_formula_sum \"Mg6 Co1 Bi1 O8\"\n_cell_length_a 8.95011624\n_cell_length_b 4.47292553\n_cell_length_c 4.47292553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.22358783 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.77641217 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.22358783 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.77641217 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.24151298 0.0 0.0 1.0000\n O O2 1.0 0.75848702 0.0 0.0 1.0000\n O O3 1.0 0.25073773 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74926227 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6CoBiO8Rg\n_chemical_formula_sum \"Mg6 Co1 Bi1 O8 Rg1\"\n_cell_length_a 8.95011624\n_cell_length_b 4.47292553\n_cell_length_c 4.47292553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.22358783 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.77641217 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.22358783 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.77641217 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.24151298 0.0 0.0 1.0000\n O O2 1.0 0.75848702 0.0 0.0 1.0000\n O O3 1.0 0.25073773 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74926227 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rg Rg1 1.0 0.03890428242 0.08699999999999997 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7fc38033-6f54-43f9-b82b-a3d1fba4e4b3", "mp_id": "mp-734012", "action_prompt": "Insert a Mg atom in the line between atoms at indices 50 and 69, and the inserted atom must be 0.76 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Lu4Si16O44\n_chemical_formula_sum \"K8 Lu4 Si16 O44\"\n_cell_length_a 8.625046\n_cell_length_b 11.685121\n_cell_length_c 11.83010728\n_cell_angle_alpha 68.01074026\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.44412400000000013 0.9409599999999999 1.0000\n K K2 1.0 0.25 0.555876 0.05904 1.0000\n K K3 1.0 0.75 0.010542000000000017 0.974699 1.0000\n K K4 1.0 0.25 0.989458 0.025300999999999997 1.0000\n K K5 1.0 0.25 0.087743 0.41917000000000004 1.0000\n K K6 1.0 0.75 0.912257 0.58083 1.0000\n K K7 1.0 0.25 0.47104100000000004 0.4618479999999999 1.0000\n K K8 1.0 0.75 0.528959 0.538152 1.0000\n Lu Lu1 1.0 0.00264 0.288615 0.7915599999999999 1.0000\n Lu Lu2 1.0 0.50264 0.711385 0.20844 1.0000\n Lu Lu3 1.0 0.99736 0.711385 0.20844 1.0000\n Lu Lu4 1.0 0.49736 0.288615 0.7915599999999999 1.0000\n Si Si1 1.0 0.936904 0.3919000000000001 0.267747 1.0000\n Si Si2 1.0 0.43690399999999985 0.6081 0.732253 1.0000\n Si Si3 1.0 0.063096 0.6081 0.732253 1.0000\n Si Si4 1.0 0.563096 0.3919000000000001 0.267747 1.0000\n Si Si5 1.0 0.928542 0.988086 0.257142 1.0000\n Si Si6 1.0 0.428542 0.011914000000000051 0.7428579999999999 1.0000\n Si Si7 1.0 0.071458 0.011914000000000051 0.7428579999999999 1.0000\n Si Si8 1.0 0.571458 0.988086 0.257142 1.0000\n Si Si9 1.0 0.9288499999999998 0.220312 0.533574 1.0000\n Si Si10 1.0 0.42885 0.779688 0.466426 1.0000\n Si Si11 1.0 0.07115 0.779688 0.466426 1.0000\n Si Si12 1.0 0.57115 0.220312 0.533574 1.0000\n Si Si13 1.0 0.06841099999999999 0.248004 0.11611499999999998 1.0000\n Si Si14 1.0 0.568411 0.7519959999999999 0.8838849999999999 1.0000\n Si Si15 1.0 0.9315889999999999 0.7519959999999999 0.8838849999999999 1.0000\n Si Si16 1.0 0.4315889999999999 0.248004 0.11611499999999998 1.0000\n O O1 1.0 0.75 0.25708899999999996 0.8316550000000001 1.0000\n O O2 1.0 0.25 0.7429110000000001 0.168345 1.0000\n O O3 1.0 0.75 0.17021799999999995 0.530248 1.0000\n O O4 1.0 0.25 0.8297819999999999 0.469752 1.0000\n O O5 1.0 0.75 0.04100500000000001 0.250514 1.0000\n O O6 1.0 0.25 0.958995 0.749486 1.0000\n O O7 1.0 0.75 0.408637 0.279703 1.0000\n O O8 1.0 0.25 0.5913629999999997 0.720297 1.0000\n O O9 1.0 0.9627469999999999 0.348172 0.150916 1.0000\n O O10 1.0 0.462747 0.651828 0.849084 1.0000\n O O11 1.0 0.037252999999999994 0.651828 0.849084 1.0000\n O O12 1.0 0.537253 0.348172 0.150916 1.0000\n O O13 1.0 0.9435629999999999 0.315288 0.601104 1.0000\n O O14 1.0 0.443563 0.684712 0.398896 1.0000\n O O15 1.0 0.05643699999999998 0.684712 0.398896 1.0000\n O O16 1.0 0.556437 0.315288 0.601104 1.0000\n O O17 1.0 0.968457 0.485392 0.7496 1.0000\n O O18 1.0 0.46845699999999996 0.5146080000000002 0.2504 1.0000\n O O19 1.0 0.031543 0.5146080000000002 0.2504 1.0000\n O O20 1.0 0.531543 0.485392 0.7496 1.0000\n O O21 1.0 0.027328 0.2536299999999999 0.98334 1.0000\n O O22 1.0 0.527328 0.74637 0.01666 1.0000\n O O23 1.0 0.972672 0.74637 0.01666 1.0000\n O O24 1.0 0.472672 0.2536299999999999 0.98334 1.0000\n O O25 1.0 0.9965069999999999 0.276548 0.392404 1.0000\n O O26 1.0 0.4965069999999999 0.7234519999999999 0.607596 1.0000\n O O27 1.0 0.0034929999999999987 0.7234519999999999 0.607596 1.0000\n O O28 1.0 0.503493 0.276548 0.392404 1.0000\n O O29 1.0 0.034173 0.092807 0.596515 1.0000\n O O30 1.0 0.534173 0.907193 0.4034849999999999 1.0000\n O O31 1.0 0.965827 0.907193 0.4034849999999999 1.0000\n O O32 1.0 0.46582699999999994 0.092807 0.596515 1.0000\n O O33 1.0 0.04576499999999998 0.108408 0.222077 1.0000\n O O34 1.0 0.545765 0.8915919999999999 0.777923 1.0000\n O O35 1.0 0.9542349999999999 0.8915919999999999 0.777923 1.0000\n O O36 1.0 0.45423499999999983 0.108408 0.222077 1.0000\n O O37 1.0 0.25 0.3252189999999999 0.741468 1.0000\n O O38 1.0 0.75 0.674781 0.258532 1.0000\n O O39 1.0 0.25 0.28599 0.13289 1.0000\n O O40 1.0 0.75 0.7140099999999999 0.86711 1.0000\n O O41 1.0 0.044328 0.09049 0.826538 1.0000\n O O42 1.0 0.544328 0.90951 0.173462 1.0000\n O O43 1.0 0.9556719999999999 0.90951 0.173462 1.0000\n O O44 1.0 0.455672 0.09049 0.826538 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Lu4Si16O44Mg\n_chemical_formula_sum \"K8 Lu4 Si16 O44 Mg1\"\n_cell_length_a 8.625046\n_cell_length_b 11.685121\n_cell_length_c 11.83010728\n_cell_angle_alpha 68.01074026\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.44412400000000013 0.9409599999999999 1.0000\n K K2 1.0 0.25 0.555876 0.05904 1.0000\n K K3 1.0 0.75 0.010542000000000017 0.974699 1.0000\n K K4 1.0 0.25 0.989458 0.025300999999999997 1.0000\n K K5 1.0 0.25 0.087743 0.41917000000000004 1.0000\n K K6 1.0 0.75 0.912257 0.58083 1.0000\n K K7 1.0 0.25 0.47104100000000004 0.4618479999999999 1.0000\n K K8 1.0 0.75 0.528959 0.538152 1.0000\n Lu Lu1 1.0 0.00264 0.288615 0.7915599999999999 1.0000\n Lu Lu2 1.0 0.50264 0.711385 0.20844 1.0000\n Lu Lu3 1.0 0.99736 0.711385 0.20844 1.0000\n Lu Lu4 1.0 0.49736 0.288615 0.7915599999999999 1.0000\n Si Si1 1.0 0.936904 0.3919000000000001 0.267747 1.0000\n Si Si2 1.0 0.43690399999999985 0.6081 0.732253 1.0000\n Si Si3 1.0 0.063096 0.6081 0.732253 1.0000\n Si Si4 1.0 0.563096 0.3919000000000001 0.267747 1.0000\n Si Si5 1.0 0.928542 0.988086 0.257142 1.0000\n Si Si6 1.0 0.428542 0.011914000000000051 0.7428579999999999 1.0000\n Si Si7 1.0 0.071458 0.011914000000000051 0.7428579999999999 1.0000\n Si Si8 1.0 0.571458 0.988086 0.257142 1.0000\n Si Si9 1.0 0.9288499999999998 0.220312 0.533574 1.0000\n Si Si10 1.0 0.42885 0.779688 0.466426 1.0000\n Si Si11 1.0 0.07115 0.779688 0.466426 1.0000\n Si Si12 1.0 0.57115 0.220312 0.533574 1.0000\n Si Si13 1.0 0.06841099999999999 0.248004 0.11611499999999998 1.0000\n Si Si14 1.0 0.568411 0.7519959999999999 0.8838849999999999 1.0000\n Si Si15 1.0 0.9315889999999999 0.7519959999999999 0.8838849999999999 1.0000\n Si Si16 1.0 0.4315889999999999 0.248004 0.11611499999999998 1.0000\n O O1 1.0 0.75 0.25708899999999996 0.8316550000000001 1.0000\n O O2 1.0 0.25 0.7429110000000001 0.168345 1.0000\n O O3 1.0 0.75 0.17021799999999995 0.530248 1.0000\n O O4 1.0 0.25 0.8297819999999999 0.469752 1.0000\n O O5 1.0 0.75 0.04100500000000001 0.250514 1.0000\n O O6 1.0 0.25 0.958995 0.749486 1.0000\n O O7 1.0 0.75 0.408637 0.279703 1.0000\n O O8 1.0 0.25 0.5913629999999997 0.720297 1.0000\n O O9 1.0 0.9627469999999999 0.348172 0.150916 1.0000\n O O10 1.0 0.462747 0.651828 0.849084 1.0000\n O O11 1.0 0.037252999999999994 0.651828 0.849084 1.0000\n O O12 1.0 0.537253 0.348172 0.150916 1.0000\n O O13 1.0 0.9435629999999999 0.315288 0.601104 1.0000\n O O14 1.0 0.443563 0.684712 0.398896 1.0000\n O O15 1.0 0.05643699999999998 0.684712 0.398896 1.0000\n O O16 1.0 0.556437 0.315288 0.601104 1.0000\n O O17 1.0 0.968457 0.485392 0.7496 1.0000\n O O18 1.0 0.46845699999999996 0.5146080000000002 0.2504 1.0000\n O O19 1.0 0.031543 0.5146080000000002 0.2504 1.0000\n O O20 1.0 0.531543 0.485392 0.7496 1.0000\n O O21 1.0 0.027328 0.2536299999999999 0.98334 1.0000\n O O22 1.0 0.527328 0.74637 0.01666 1.0000\n O O23 1.0 0.972672 0.74637 0.01666 1.0000\n O O24 1.0 0.472672 0.2536299999999999 0.98334 1.0000\n O O25 1.0 0.9965069999999999 0.276548 0.392404 1.0000\n O O26 1.0 0.4965069999999999 0.7234519999999999 0.607596 1.0000\n O O27 1.0 0.0034929999999999987 0.7234519999999999 0.607596 1.0000\n O O28 1.0 0.503493 0.276548 0.392404 1.0000\n O O29 1.0 0.034173 0.092807 0.596515 1.0000\n O O30 1.0 0.534173 0.907193 0.4034849999999999 1.0000\n O O31 1.0 0.965827 0.907193 0.4034849999999999 1.0000\n O O32 1.0 0.46582699999999994 0.092807 0.596515 1.0000\n O O33 1.0 0.04576499999999998 0.108408 0.222077 1.0000\n O O34 1.0 0.545765 0.8915919999999999 0.777923 1.0000\n O O35 1.0 0.9542349999999999 0.8915919999999999 0.777923 1.0000\n O O36 1.0 0.45423499999999983 0.108408 0.222077 1.0000\n O O37 1.0 0.25 0.3252189999999999 0.741468 1.0000\n O O38 1.0 0.75 0.674781 0.258532 1.0000\n O O39 1.0 0.25 0.28599 0.13289 1.0000\n O O40 1.0 0.75 0.7140099999999999 0.86711 1.0000\n O O41 1.0 0.044328 0.09049 0.826538 1.0000\n O O42 1.0 0.544328 0.90951 0.173462 1.0000\n O O43 1.0 0.9556719999999999 0.90951 0.173462 1.0000\n O O44 1.0 0.455672 0.09049 0.826538 1.0000\n Mg Mg1 1.0 0.905421992 0.7719829799999999 0.041277914 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5698abd-b7ec-4e5a-aa30-85e387f96205", "mp_id": "mp-1192907", "action_prompt": "Insert a S atom in the line between atoms at indices 25 and 21, and the inserted atom must be 1.02 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr6P4O16\n_chemical_formula_sum \"Cr6 P4 O16\"\n_cell_length_a 4.83687353\n_cell_length_b 7.999447349999999\n_cell_length_c 10.782286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.04748126999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.479158 0.45534199999999986 0.818219 1.0000\n Cr Cr2 1.0 0.9791579999999999 0.9553419999999997 0.681781 1.0000\n Cr Cr3 1.0 0.520842 0.544658 0.181781 1.0000\n Cr Cr4 1.0 0.020842 0.044658 0.318219 1.0000\n Cr Cr5 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Cr Cr6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.05560799999999999 0.587914 0.681361 1.0000\n P P2 1.0 0.555608 0.08791399999999996 0.818639 1.0000\n P P3 1.0 0.9443919999999996 0.41208599999999984 0.318639 1.0000\n P P4 1.0 0.444392 0.9120859999999996 0.181361 1.0000\n O O1 1.0 0.7244519999999999 0.558871 0.672928 1.0000\n O O2 1.0 0.22445199999999998 0.058871 0.827072 1.0000\n O O3 1.0 0.27554799999999996 0.4411289999999998 0.327072 1.0000\n O O4 1.0 0.7755479999999999 0.9411289999999997 0.172928 1.0000\n O O5 1.0 0.17168199999999995 0.4429299999999998 0.612352 1.0000\n O O6 1.0 0.6716819999999998 0.9429299999999997 0.887648 1.0000\n O O7 1.0 0.828318 0.55707 0.387648 1.0000\n O O8 1.0 0.328318 0.05707 0.11235200000000001 1.0000\n O O9 1.0 0.162745 0.761929 0.622375 1.0000\n O O10 1.0 0.6627449999999999 0.261929 0.8776249999999999 1.0000\n O O11 1.0 0.837255 0.23807099999999992 0.377625 1.0000\n O O12 1.0 0.3372549999999998 0.7380709999999997 0.12237499999999998 1.0000\n O O13 1.0 0.147723 0.583867 0.819278 1.0000\n O O14 1.0 0.647723 0.08386699999999996 0.680722 1.0000\n O O15 1.0 0.8522769999999998 0.4161329999999998 0.180722 1.0000\n O O16 1.0 0.35227699999999984 0.9161329999999996 0.319278 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr6P4O16S\n_chemical_formula_sum \"Cr6 P4 O16 S1\"\n_cell_length_a 4.83687353\n_cell_length_b 7.999447349999999\n_cell_length_c 10.782286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.04748126999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.479158 0.45534199999999986 0.818219 1.0000\n Cr Cr2 1.0 0.9791579999999999 0.9553419999999997 0.681781 1.0000\n Cr Cr3 1.0 0.520842 0.544658 0.181781 1.0000\n Cr Cr4 1.0 0.020842 0.044658 0.318219 1.0000\n Cr Cr5 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n Cr Cr6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.05560799999999999 0.587914 0.681361 1.0000\n P P2 1.0 0.555608 0.08791399999999996 0.818639 1.0000\n P P3 1.0 0.9443919999999996 0.41208599999999984 0.318639 1.0000\n P P4 1.0 0.444392 0.9120859999999996 0.181361 1.0000\n O O1 1.0 0.7244519999999999 0.558871 0.672928 1.0000\n O O2 1.0 0.22445199999999998 0.058871 0.827072 1.0000\n O O3 1.0 0.27554799999999996 0.4411289999999998 0.327072 1.0000\n O O4 1.0 0.7755479999999999 0.9411289999999997 0.172928 1.0000\n O O5 1.0 0.17168199999999995 0.4429299999999998 0.612352 1.0000\n O O6 1.0 0.6716819999999998 0.9429299999999997 0.887648 1.0000\n O O7 1.0 0.828318 0.55707 0.387648 1.0000\n O O8 1.0 0.328318 0.05707 0.11235200000000001 1.0000\n O O9 1.0 0.162745 0.761929 0.622375 1.0000\n O O10 1.0 0.6627449999999999 0.261929 0.8776249999999999 1.0000\n O O11 1.0 0.837255 0.23807099999999992 0.377625 1.0000\n O O12 1.0 0.3372549999999998 0.7380709999999997 0.12237499999999998 1.0000\n O O13 1.0 0.147723 0.583867 0.819278 1.0000\n O O14 1.0 0.647723 0.08386699999999996 0.680722 1.0000\n O O15 1.0 0.8522769999999998 0.4161329999999998 0.180722 1.0000\n O O16 1.0 0.35227699999999984 0.9161329999999996 0.319278 1.0000\n S S1 1.0 0.34629824399999987 0.8452643239999997 0.24091060600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec0fef52-fffa-4efc-aa81-21150223d8c7", "mp_id": "mp-753597", "action_prompt": "Insert a Hf atom in the line between atoms at indices 14 and 9, and the inserted atom must be 4.61 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2F12\n_chemical_formula_sum \"Li4 V2 F12\"\n_cell_length_a 5.230218\n_cell_length_b 5.200055\n_cell_length_c 9.21503242\n_cell_angle_alpha 55.9918828\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23831100000000002 0.495661 0.502592 1.0000\n Li Li2 1.0 0.29343700000000006 0.7172860000000001 0.774637 1.0000\n Li Li3 1.0 0.761689 0.495661 0.002592 1.0000\n Li Li4 1.0 0.706563 0.7172860000000001 0.274637 1.0000\n V V1 1.0 0.250015 0.0017579999999999107 0.999412 1.0000\n V V2 1.0 0.7499850000000001 0.0017579999999999961 0.499412 1.0000\n F F1 1.0 0.191717 0.35968999999999995 0.767935 1.0000\n F F2 1.0 0.9423050000000001 0.06689300000000001 0.074173 1.0000\n F F3 1.0 0.925407 0.7441400000000001 0.440945 1.0000\n F F4 1.0 0.434859 0.265905 0.039903 1.0000\n F F5 1.0 0.463812 0.894346 0.432098 1.0000\n F F6 1.0 0.6714420000000001 0.6748169999999999 0.733012 1.0000\n F F7 1.0 0.808283 0.35969000000000007 0.267935 1.0000\n F F8 1.0 0.05769500000000002 0.06689299999999988 0.5741730000000002 1.0000\n F F9 1.0 0.074593 0.74414 0.940945 1.0000\n F F10 1.0 0.5651410000000001 0.26590500000000006 0.539903 1.0000\n F F11 1.0 0.536188 0.894346 0.932098 1.0000\n F F12 1.0 0.32855800000000007 0.6748169999999999 0.233012 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2F12Hf\n_chemical_formula_sum \"Li4 V2 F12 Hf1\"\n_cell_length_a 5.230218\n_cell_length_b 5.200055\n_cell_length_c 9.21503242\n_cell_angle_alpha 55.9918828\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23831100000000002 0.495661 0.502592 1.0000\n Li Li2 1.0 0.29343700000000006 0.7172860000000001 0.774637 1.0000\n Li Li3 1.0 0.761689 0.495661 0.002592 1.0000\n Li Li4 1.0 0.706563 0.7172860000000001 0.274637 1.0000\n V V1 1.0 0.250015 0.0017579999999999107 0.999412 1.0000\n V V2 1.0 0.7499850000000001 0.0017579999999999961 0.499412 1.0000\n F F1 1.0 0.191717 0.35968999999999995 0.767935 1.0000\n F F2 1.0 0.9423050000000001 0.06689300000000001 0.074173 1.0000\n F F3 1.0 0.925407 0.7441400000000001 0.440945 1.0000\n F F4 1.0 0.434859 0.265905 0.039903 1.0000\n F F5 1.0 0.463812 0.894346 0.432098 1.0000\n F F6 1.0 0.6714420000000001 0.6748169999999999 0.733012 1.0000\n F F7 1.0 0.808283 0.35969000000000007 0.267935 1.0000\n F F8 1.0 0.05769500000000002 0.06689299999999988 0.5741730000000002 1.0000\n F F9 1.0 0.074593 0.74414 0.940945 1.0000\n F F10 1.0 0.5651410000000001 0.26590500000000006 0.539903 1.0000\n F F11 1.0 0.536188 0.894346 0.932098 1.0000\n F F12 1.0 0.32855800000000007 0.6748169999999999 0.233012 1.0000\n Hf Hf1 1.0 0.23923456199999998 0.525586605 0.5291688059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef8f0dd0-aab1-4e0d-bb60-be5df0303dce", "mp_id": "mp-1209813", "action_prompt": "Insert a Os atom in the line between atoms at indices 9 and 7, and the inserted atom must be 4.81 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm6Sn26Ru8\n_chemical_formula_sum \"Sm6 Sn26 Ru8\"\n_cell_length_a 9.74528079\n_cell_length_b 9.745272429999998\n_cell_length_c 9.74526234\n_cell_angle_alpha 89.99968874999999\n_cell_angle_beta 90.00098056\n_cell_angle_gamma 90.00031337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.24999944999999998 0.9999997500000001 0.50000012 1.0000\n Sm Sm2 1.0 0.7499999499999999 0.9999989000000001 0.50000306 1.0000\n Sm Sm3 1.0 0.4999988899999999 0.24999989 0.99999821 1.0000\n Sm Sm4 1.0 0.4999999299999999 0.75000047 0.99999907 1.0000\n Sm Sm5 1.0 2.04e-06 0.50000134 0.2499999 1.0000\n Sm Sm6 1.0 0.9999989699999999 0.50000048 0.75000005 1.0000\n Sn Sn1 1.0 0.99998232 5.860000000000001e-06 1.57e-05 1.0000\n Sn Sn2 1.0 0.5000178 0.49999432 0.49998436000000007 1.0000\n Sn Sn3 1.0 0.99995498 0.15425331 0.30186977 1.0000\n Sn Sn4 1.0 1.58e-06 0.8457602800000001 0.69811599 1.0000\n Sn Sn5 1.0 0.9999689499999999 0.84575964 0.30187366 1.0000\n Sn Sn6 1.0 0.99999422 0.15424205 0.69811409 1.0000\n Sn Sn7 1.0 0.30189241 2.1199999999999996e-06 0.15424044 1.0000\n Sn Sn8 1.0 0.65426862 0.49997973 0.19813525 1.0000\n Sn Sn9 1.0 0.69812342 5.649999999999999e-06 0.84577562 1.0000\n Sn Sn10 1.0 0.34576237 0.50000026 0.80187713 1.0000\n Sn Sn11 1.0 0.3018774 0.9999997600000001 0.8457619099999999 1.0000\n Sn Sn12 1.0 0.34577665 0.49999655000000004 0.19812209 1.0000\n Sn Sn13 1.0 0.69813651 1.994e-05 0.15426669 1.0000\n Sn Sn14 1.0 0.65424265 0.49999507000000004 0.8018921799999998 1.0000\n Sn Sn15 1.0 0.15422734 0.30187677 4.46e-06 1.0000\n Sn Sn16 1.0 0.50002931 0.80188396 0.34574837 1.0000\n Sn Sn17 1.0 0.8457476899999999 0.698116 2.904e-05 1.0000\n Sn Sn18 1.0 0.50000733 0.1981232 0.65423007 1.0000\n Sn Sn19 1.0 0.15423234 0.69812274 1.46e-06 1.0000\n Sn Sn20 1.0 0.50004428 0.19812559 0.34574179 1.0000\n Sn Sn21 1.0 0.8457395199999999 0.30187377 4.132e-05 1.0000\n Sn Sn22 1.0 0.50000188 0.80187827 0.65423325 1.0000\n Sn Sn23 1.0 0.19811476 0.65423997 0.50000186 1.0000\n Sn Sn24 1.0 0.80186882 0.34574589 0.49995760999999994 1.0000\n Sn Sn25 1.0 0.19811169 0.34575966 0.49999703 1.0000\n Sn Sn26 1.0 0.8018738199999998 0.6542393100000001 0.49996898 1.0000\n Ru Ru1 1.0 0.24999817999999996 0.24999648000000002 0.25000424 1.0000\n Ru Ru2 1.0 0.7500015599999998 0.74999971 0.74999976 1.0000\n Ru Ru3 1.0 0.74999617 0.74999995 0.24999499 1.0000\n Ru Ru4 1.0 0.7500049 0.25000320000000004 0.74999941 1.0000\n Ru Ru5 1.0 0.25000019 0.24999993 0.75000101 1.0000\n Ru Ru6 1.0 0.24999869999999996 0.75000164 0.25000091 1.0000\n Ru Ru7 1.0 0.25000059 0.75000033 0.75000111 1.0000\n Ru Ru8 1.0 0.74999878 0.25000026 0.24999803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm6Sn26Ru8Os\n_chemical_formula_sum \"Sm6 Sn26 Ru8 Os1\"\n_cell_length_a 9.74528079\n_cell_length_b 9.745272429999998\n_cell_length_c 9.74526234\n_cell_angle_alpha 89.99968874999999\n_cell_angle_beta 90.00098056\n_cell_angle_gamma 90.00031337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.24999944999999998 0.9999997500000001 0.50000012 1.0000\n Sm Sm2 1.0 0.7499999499999999 0.9999989000000001 0.50000306 1.0000\n Sm Sm3 1.0 0.4999988899999999 0.24999989 0.99999821 1.0000\n Sm Sm4 1.0 0.4999999299999999 0.75000047 0.99999907 1.0000\n Sm Sm5 1.0 2.04e-06 0.50000134 0.2499999 1.0000\n Sm Sm6 1.0 0.9999989699999999 0.50000048 0.75000005 1.0000\n Sn Sn1 1.0 0.99998232 5.860000000000001e-06 1.57e-05 1.0000\n Sn Sn2 1.0 0.5000178 0.49999432 0.49998436000000007 1.0000\n Sn Sn3 1.0 0.99995498 0.15425331 0.30186977 1.0000\n Sn Sn4 1.0 1.58e-06 0.8457602800000001 0.69811599 1.0000\n Sn Sn5 1.0 0.9999689499999999 0.84575964 0.30187366 1.0000\n Sn Sn6 1.0 0.99999422 0.15424205 0.69811409 1.0000\n Sn Sn7 1.0 0.30189241 2.1199999999999996e-06 0.15424044 1.0000\n Sn Sn8 1.0 0.65426862 0.49997973 0.19813525 1.0000\n Sn Sn9 1.0 0.69812342 5.649999999999999e-06 0.84577562 1.0000\n Sn Sn10 1.0 0.34576237 0.50000026 0.80187713 1.0000\n Sn Sn11 1.0 0.3018774 0.9999997600000001 0.8457619099999999 1.0000\n Sn Sn12 1.0 0.34577665 0.49999655000000004 0.19812209 1.0000\n Sn Sn13 1.0 0.69813651 1.994e-05 0.15426669 1.0000\n Sn Sn14 1.0 0.65424265 0.49999507000000004 0.8018921799999998 1.0000\n Sn Sn15 1.0 0.15422734 0.30187677 4.46e-06 1.0000\n Sn Sn16 1.0 0.50002931 0.80188396 0.34574837 1.0000\n Sn Sn17 1.0 0.8457476899999999 0.698116 2.904e-05 1.0000\n Sn Sn18 1.0 0.50000733 0.1981232 0.65423007 1.0000\n Sn Sn19 1.0 0.15423234 0.69812274 1.46e-06 1.0000\n Sn Sn20 1.0 0.50004428 0.19812559 0.34574179 1.0000\n Sn Sn21 1.0 0.8457395199999999 0.30187377 4.132e-05 1.0000\n Sn Sn22 1.0 0.50000188 0.80187827 0.65423325 1.0000\n Sn Sn23 1.0 0.19811476 0.65423997 0.50000186 1.0000\n Sn Sn24 1.0 0.80186882 0.34574589 0.49995760999999994 1.0000\n Sn Sn25 1.0 0.19811169 0.34575966 0.49999703 1.0000\n Sn Sn26 1.0 0.8018738199999998 0.6542393100000001 0.49996898 1.0000\n Ru Ru1 1.0 0.24999817999999996 0.24999648000000002 0.25000424 1.0000\n Ru Ru2 1.0 0.7500015599999998 0.74999971 0.74999976 1.0000\n Ru Ru3 1.0 0.74999617 0.74999995 0.24999499 1.0000\n Ru Ru4 1.0 0.7500049 0.25000320000000004 0.74999941 1.0000\n Ru Ru5 1.0 0.25000019 0.24999993 0.75000101 1.0000\n Ru Ru6 1.0 0.24999869999999996 0.75000164 0.25000091 1.0000\n Ru Ru7 1.0 0.25000059 0.75000033 0.75000111 1.0000\n Ru Ru8 1.0 0.74999878 0.25000026 0.24999803 1.0000\n Os Os1 1.0 0.3860141018399999 0.57882895888 0.54515837164 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5129447-4261-4239-ac97-05efd8dad57b", "mp_id": "mp-7152", "action_prompt": "Insert a H atom in the line between atoms at indices 10 and 0, and the inserted atom must be 4.03 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6H\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6 H1\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n H H1 1.0 0.31600489800000003 0.6320097960000001 0.5729758360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8448c8e3-c9af-4f80-900a-b597e3403df3", "mp_id": "mp-559593", "action_prompt": "Insert a Al atom in the line between atoms at indices 13 and 25, and the inserted atom must be 2.02 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6Al\n_chemical_formula_sum \"P3 S9 N15 F6 Al1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n Al Al1 1.0 0.8113736089999998 0.23205983 0.369544587 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09434183-592f-4814-a502-d5f1c1ca084d", "mp_id": "mp-1245382", "action_prompt": "Insert a Ds atom in the line between atoms at indices 12 and 51, and the inserted atom must be 0.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca28V4N24\n_chemical_formula_sum \"Ca28 V4 N24\"\n_cell_length_a 11.1350611\n_cell_length_b 6.32763812\n_cell_length_c 12.92723831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.03579039 0.7291048 0.9806823 1.0000\n Ca Ca2 1.0 0.46420961 0.7708951999999998 0.4806823 1.0000\n Ca Ca3 1.0 0.53579039 0.7708951999999998 0.0193177 1.0000\n Ca Ca4 1.0 0.96420961 0.7291048 0.5193177 1.0000\n Ca Ca5 1.0 0.96420961 0.2708952 0.0193177 1.0000\n Ca Ca6 1.0 0.53579039 0.22910479999999997 0.5193177 1.0000\n Ca Ca7 1.0 0.46420961 0.22910479999999997 0.9806823 1.0000\n Ca Ca8 1.0 0.03579039 0.2708952 0.4806823 1.0000\n Ca Ca9 1.0 0.23150347 0.84130725 0.62846684 1.0000\n Ca Ca10 1.0 0.26849653 0.6586927499999999 0.12846684 1.0000\n Ca Ca11 1.0 0.7315034700000002 0.6586927499999999 0.37153316 1.0000\n Ca Ca12 1.0 0.7684965300000002 0.84130725 0.87153316 1.0000\n Ca Ca13 1.0 0.7684965300000002 0.15869275 0.37153316 1.0000\n Ca Ca14 1.0 0.7315034700000002 0.34130724999999984 0.87153316 1.0000\n Ca Ca15 1.0 0.26849653 0.34130724999999984 0.62846684 1.0000\n Ca Ca16 1.0 0.23150347 0.15869275 0.12846684 1.0000\n Ca Ca17 1.0 0.28674020000000006 0.60990189 0.88042862 1.0000\n Ca Ca18 1.0 0.2132598 0.89009811 0.38042862 1.0000\n Ca Ca19 1.0 0.7867402 0.89009811 0.11957138 1.0000\n Ca Ca20 1.0 0.7132598 0.60990189 0.6195713800000001 1.0000\n Ca Ca21 1.0 0.7132598 0.39009810999999994 0.11957138 1.0000\n Ca Ca22 1.0 0.7867402 0.10990188999999999 0.6195713800000001 1.0000\n Ca Ca23 1.0 0.2132598 0.10990188999999999 0.88042862 1.0000\n Ca Ca24 1.0 0.28674020000000006 0.39009810999999994 0.38042862 1.0000\n Ca Ca25 1.0 0.0 0.45132474999999994 0.75 1.0000\n Ca Ca26 1.0 0.49999999999999994 0.04867525 0.25 1.0000\n Ca Ca27 1.0 0.0 0.54867525 0.25 1.0000\n Ca Ca28 1.0 0.49999999999999994 0.95132475 0.75 1.0000\n V V1 1.0 0.0 0.9501344499999997 0.75 1.0000\n V V2 1.0 0.49999999999999994 0.54986555 0.25 1.0000\n V V3 1.0 0.0 0.04986554999999999 0.25 1.0000\n V V4 1.0 0.49999999999999994 0.4501344499999999 0.75 1.0000\n N N1 1.0 0.12157953 0.77720959 0.79967165 1.0000\n N N2 1.0 0.37842047 0.7227904099999998 0.29967165 1.0000\n N N3 1.0 0.6215795300000001 0.7227904099999998 0.20032835000000002 1.0000\n N N4 1.0 0.8784204700000001 0.77720959 0.7003283500000002 1.0000\n N N5 1.0 0.8784204700000001 0.2227904099999999 0.20032835000000002 1.0000\n N N6 1.0 0.6215795300000001 0.27720959 0.7003283500000002 1.0000\n N N7 1.0 0.37842047 0.27720959 0.79967165 1.0000\n N N8 1.0 0.12157953 0.2227904099999999 0.29967165 1.0000\n N N9 1.0 0.16304631 0.5877697099999999 0.50437606 1.0000\n N N10 1.0 0.33695369 0.9122302899999999 0.00437606 1.0000\n N N11 1.0 0.6630463100000001 0.9122302899999999 0.49562394 1.0000\n N N12 1.0 0.8369536900000001 0.5877697099999999 0.99562394 1.0000\n N N13 1.0 0.8369536900000001 0.41223029 0.49562394 1.0000\n N N14 1.0 0.6630463100000001 0.08776971 0.99562394 1.0000\n N N15 1.0 0.33695369 0.08776971 0.50437606 1.0000\n N N16 1.0 0.16304631 0.41223029 0.00437606 1.0000\n N N17 1.0 0.4359670900000001 0.61839737 0.64832233 1.0000\n N N18 1.0 0.06403291 0.88160263 0.14832233 1.0000\n N N19 1.0 0.93596709 0.88160263 0.35167767 1.0000\n N N20 1.0 0.56403291 0.61839737 0.8516776700000002 1.0000\n N N21 1.0 0.56403291 0.38160263 0.35167767 1.0000\n N N22 1.0 0.93596709 0.11839737 0.8516776700000002 1.0000\n N N23 1.0 0.06403291 0.11839737 0.64832233 1.0000\n N N24 1.0 0.4359670900000001 0.38160263 0.14832233 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca28V4N24Ds\n_chemical_formula_sum \"Ca28 V4 N24 Ds1\"\n_cell_length_a 11.1350611\n_cell_length_b 6.32763812\n_cell_length_c 12.92723831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.03579039 0.7291048 0.9806823 1.0000\n Ca Ca2 1.0 0.46420961 0.7708951999999998 0.4806823 1.0000\n Ca Ca3 1.0 0.53579039 0.7708951999999998 0.0193177 1.0000\n Ca Ca4 1.0 0.96420961 0.7291048 0.5193177 1.0000\n Ca Ca5 1.0 0.96420961 0.2708952 0.0193177 1.0000\n Ca Ca6 1.0 0.53579039 0.22910479999999997 0.5193177 1.0000\n Ca Ca7 1.0 0.46420961 0.22910479999999997 0.9806823 1.0000\n Ca Ca8 1.0 0.03579039 0.2708952 0.4806823 1.0000\n Ca Ca9 1.0 0.23150347 0.84130725 0.62846684 1.0000\n Ca Ca10 1.0 0.26849653 0.6586927499999999 0.12846684 1.0000\n Ca Ca11 1.0 0.7315034700000002 0.6586927499999999 0.37153316 1.0000\n Ca Ca12 1.0 0.7684965300000002 0.84130725 0.87153316 1.0000\n Ca Ca13 1.0 0.7684965300000002 0.15869275 0.37153316 1.0000\n Ca Ca14 1.0 0.7315034700000002 0.34130724999999984 0.87153316 1.0000\n Ca Ca15 1.0 0.26849653 0.34130724999999984 0.62846684 1.0000\n Ca Ca16 1.0 0.23150347 0.15869275 0.12846684 1.0000\n Ca Ca17 1.0 0.28674020000000006 0.60990189 0.88042862 1.0000\n Ca Ca18 1.0 0.2132598 0.89009811 0.38042862 1.0000\n Ca Ca19 1.0 0.7867402 0.89009811 0.11957138 1.0000\n Ca Ca20 1.0 0.7132598 0.60990189 0.6195713800000001 1.0000\n Ca Ca21 1.0 0.7132598 0.39009810999999994 0.11957138 1.0000\n Ca Ca22 1.0 0.7867402 0.10990188999999999 0.6195713800000001 1.0000\n Ca Ca23 1.0 0.2132598 0.10990188999999999 0.88042862 1.0000\n Ca Ca24 1.0 0.28674020000000006 0.39009810999999994 0.38042862 1.0000\n Ca Ca25 1.0 0.0 0.45132474999999994 0.75 1.0000\n Ca Ca26 1.0 0.49999999999999994 0.04867525 0.25 1.0000\n Ca Ca27 1.0 0.0 0.54867525 0.25 1.0000\n Ca Ca28 1.0 0.49999999999999994 0.95132475 0.75 1.0000\n V V1 1.0 0.0 0.9501344499999997 0.75 1.0000\n V V2 1.0 0.49999999999999994 0.54986555 0.25 1.0000\n V V3 1.0 0.0 0.04986554999999999 0.25 1.0000\n V V4 1.0 0.49999999999999994 0.4501344499999999 0.75 1.0000\n N N1 1.0 0.12157953 0.77720959 0.79967165 1.0000\n N N2 1.0 0.37842047 0.7227904099999998 0.29967165 1.0000\n N N3 1.0 0.6215795300000001 0.7227904099999998 0.20032835000000002 1.0000\n N N4 1.0 0.8784204700000001 0.77720959 0.7003283500000002 1.0000\n N N5 1.0 0.8784204700000001 0.2227904099999999 0.20032835000000002 1.0000\n N N6 1.0 0.6215795300000001 0.27720959 0.7003283500000002 1.0000\n N N7 1.0 0.37842047 0.27720959 0.79967165 1.0000\n N N8 1.0 0.12157953 0.2227904099999999 0.29967165 1.0000\n N N9 1.0 0.16304631 0.5877697099999999 0.50437606 1.0000\n N N10 1.0 0.33695369 0.9122302899999999 0.00437606 1.0000\n N N11 1.0 0.6630463100000001 0.9122302899999999 0.49562394 1.0000\n N N12 1.0 0.8369536900000001 0.5877697099999999 0.99562394 1.0000\n N N13 1.0 0.8369536900000001 0.41223029 0.49562394 1.0000\n N N14 1.0 0.6630463100000001 0.08776971 0.99562394 1.0000\n N N15 1.0 0.33695369 0.08776971 0.50437606 1.0000\n N N16 1.0 0.16304631 0.41223029 0.00437606 1.0000\n N N17 1.0 0.4359670900000001 0.61839737 0.64832233 1.0000\n N N18 1.0 0.06403291 0.88160263 0.14832233 1.0000\n N N19 1.0 0.93596709 0.88160263 0.35167767 1.0000\n N N20 1.0 0.56403291 0.61839737 0.8516776700000002 1.0000\n N N21 1.0 0.56403291 0.38160263 0.35167767 1.0000\n N N22 1.0 0.93596709 0.11839737 0.8516776700000002 1.0000\n N N23 1.0 0.06403291 0.11839737 0.64832233 1.0000\n N N24 1.0 0.4359670900000001 0.38160263 0.14832233 1.0000\n Ds Ds1 1.0 0.7451876773200001 0.21109907668 0.42626963414 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4def2759-a767-4894-863d-828173e78174", "mp_id": "mp-1039781", "action_prompt": "Insert a Ho atom in the line between atoms at indices 57 and 60, and the inserted atom must be 1.76 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg30WO32\n_chemical_formula_sum \"Na1 Mg30 W1 O32\"\n_cell_length_a 8.565666\n_cell_length_b 8.565666\n_cell_length_c 8.56018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24386200000000002 0.24386200000000002 0.0 1.0000\n Mg Mg8 1.0 0.756138 0.24386200000000002 0.0 1.0000\n Mg Mg9 1.0 0.24386200000000002 0.756138 0.0 1.0000\n Mg Mg10 1.0 0.756138 0.756138 0.0 1.0000\n Mg Mg11 1.0 0.24873000000000003 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.75127 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.24873000000000003 0.75127 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.75127 0.75127 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.24773100000000003 0.0 0.24900600000000003 1.0000\n Mg Mg16 1.0 0.752269 0.0 0.24900600000000003 1.0000\n Mg Mg17 1.0 0.244988 0.4999999999999999 0.253451 1.0000\n Mg Mg18 1.0 0.755012 0.4999999999999999 0.253451 1.0000\n Mg Mg19 1.0 0.24773100000000003 0.0 0.750994 1.0000\n Mg Mg20 1.0 0.752269 0.0 0.750994 1.0000\n Mg Mg21 1.0 0.244988 0.4999999999999999 0.746549 1.0000\n Mg Mg22 1.0 0.755012 0.4999999999999999 0.746549 1.0000\n Mg Mg23 1.0 0.0 0.24773100000000003 0.24900600000000003 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.244988 0.253451 1.0000\n Mg Mg25 1.0 0.0 0.752269 0.24900600000000003 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.755012 0.253451 1.0000\n Mg Mg27 1.0 0.0 0.24773100000000003 0.750994 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.244988 0.746549 1.0000\n Mg Mg29 1.0 0.0 0.752269 0.750994 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.755012 0.746549 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262973 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25219 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25219 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.253824 1.0000\n O O5 1.0 0.0 0.0 0.737027 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.74781 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.74781 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.746176 1.0000\n O O9 1.0 0.25117 0.25117 0.24928799999999998 1.0000\n O O10 1.0 0.74883 0.25117 0.24928799999999998 1.0000\n O O11 1.0 0.25117 0.74883 0.24928799999999998 1.0000\n O O12 1.0 0.74883 0.74883 0.24928799999999998 1.0000\n O O13 1.0 0.25117 0.25117 0.750712 1.0000\n O O14 1.0 0.74883 0.25117 0.750712 1.0000\n O O15 1.0 0.25117 0.74883 0.750712 1.0000\n O O16 1.0 0.74883 0.74883 0.750712 1.0000\n O O17 1.0 0.263266 0.0 0.0 1.0000\n O O18 1.0 0.736734 0.0 0.0 1.0000\n O O19 1.0 0.247816 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.752184 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.2528 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.7472 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.251329 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.748671 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.263266 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.247816 0.0 1.0000\n O O27 1.0 0.0 0.736734 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.752184 0.0 1.0000\n O O29 1.0 0.0 0.2528 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.251329 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.7472 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.748671 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg30WO32Ho\n_chemical_formula_sum \"Na1 Mg30 W1 O32 Ho1\"\n_cell_length_a 8.565666\n_cell_length_b 8.565666\n_cell_length_c 8.56018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24386200000000002 0.24386200000000002 0.0 1.0000\n Mg Mg8 1.0 0.756138 0.24386200000000002 0.0 1.0000\n Mg Mg9 1.0 0.24386200000000002 0.756138 0.0 1.0000\n Mg Mg10 1.0 0.756138 0.756138 0.0 1.0000\n Mg Mg11 1.0 0.24873000000000003 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.75127 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.24873000000000003 0.75127 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.75127 0.75127 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.24773100000000003 0.0 0.24900600000000003 1.0000\n Mg Mg16 1.0 0.752269 0.0 0.24900600000000003 1.0000\n Mg Mg17 1.0 0.244988 0.4999999999999999 0.253451 1.0000\n Mg Mg18 1.0 0.755012 0.4999999999999999 0.253451 1.0000\n Mg Mg19 1.0 0.24773100000000003 0.0 0.750994 1.0000\n Mg Mg20 1.0 0.752269 0.0 0.750994 1.0000\n Mg Mg21 1.0 0.244988 0.4999999999999999 0.746549 1.0000\n Mg Mg22 1.0 0.755012 0.4999999999999999 0.746549 1.0000\n Mg Mg23 1.0 0.0 0.24773100000000003 0.24900600000000003 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.244988 0.253451 1.0000\n Mg Mg25 1.0 0.0 0.752269 0.24900600000000003 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.755012 0.253451 1.0000\n Mg Mg27 1.0 0.0 0.24773100000000003 0.750994 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.244988 0.746549 1.0000\n Mg Mg29 1.0 0.0 0.752269 0.750994 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.755012 0.746549 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262973 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25219 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25219 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.253824 1.0000\n O O5 1.0 0.0 0.0 0.737027 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.74781 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.74781 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.746176 1.0000\n O O9 1.0 0.25117 0.25117 0.24928799999999998 1.0000\n O O10 1.0 0.74883 0.25117 0.24928799999999998 1.0000\n O O11 1.0 0.25117 0.74883 0.24928799999999998 1.0000\n O O12 1.0 0.74883 0.74883 0.24928799999999998 1.0000\n O O13 1.0 0.25117 0.25117 0.750712 1.0000\n O O14 1.0 0.74883 0.25117 0.750712 1.0000\n O O15 1.0 0.25117 0.74883 0.750712 1.0000\n O O16 1.0 0.74883 0.74883 0.750712 1.0000\n O O17 1.0 0.263266 0.0 0.0 1.0000\n O O18 1.0 0.736734 0.0 0.0 1.0000\n O O19 1.0 0.247816 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.752184 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.2528 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.7472 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.251329 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.748671 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.263266 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.247816 0.0 1.0000\n O O27 1.0 0.0 0.736734 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.752184 0.0 1.0000\n O O29 1.0 0.0 0.2528 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.251329 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.7472 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.748671 0.4999999999999999 1.0000\n Ho Ho1 1.0 0.355 0.24926136 0.14499999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f1992a1-4458-42ef-bdf0-cc82af4a1886", "mp_id": "mp-1182886", "action_prompt": "Insert a Li atom in the line between atoms at indices 16 and 12, and the inserted atom must be 3.39 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8O24\n_chemical_formula_sum \"Al8 O24\"\n_cell_length_a 5.430238\n_cell_length_b 8.937896\n_cell_length_c 12.15981255\n_cell_angle_alpha 49.744131579999994\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9905530000000001 0.833076 0.667423 1.0000\n Al Al2 1.0 0.509447 0.833076 0.167423 1.0000\n Al Al3 1.0 0.009447 0.16692399999999996 0.332577 1.0000\n Al Al4 1.0 0.490553 0.16692400000000002 0.832577 1.0000\n Al Al5 1.0 0.491473 0.667787 0.832677 1.0000\n Al Al6 1.0 0.008527 0.667787 0.332677 1.0000\n Al Al7 1.0 0.508527 0.332213 0.167323 1.0000\n Al Al8 1.0 0.991473 0.332213 0.667323 1.0000\n O O1 1.0 0.292928 0.7150839999999999 0.686149 1.0000\n O O2 1.0 0.207072 0.715084 0.186149 1.0000\n O O3 1.0 0.707072 0.28491599999999995 0.313851 1.0000\n O O4 1.0 0.792928 0.2849160000000001 0.813851 1.0000\n O O5 1.0 0.8125490000000001 0.217672 0.184021 1.0000\n O O6 1.0 0.6874510000000001 0.21767199999999998 0.684021 1.0000\n O O7 1.0 0.18745100000000003 0.782328 0.815979 1.0000\n O O8 1.0 0.312549 0.7823279999999999 0.315979 1.0000\n O O9 1.0 0.389534 0.4113570000000001 0.9912839999999999 1.0000\n O O10 1.0 0.110466 0.41135700000000014 0.49128399999999994 1.0000\n O O11 1.0 0.610466 0.588643 0.008716 1.0000\n O O12 1.0 0.8895340000000002 0.588643 0.508716 1.0000\n O O13 1.0 0.891259 0.914277 0.487606 1.0000\n O O14 1.0 0.608741 0.914277 0.987606 1.0000\n O O15 1.0 0.108741 0.08572299999999997 0.512394 1.0000\n O O16 1.0 0.3912590000000001 0.085723 0.012394 1.0000\n O O17 1.0 0.7940240000000001 0.608039 0.793416 1.0000\n O O18 1.0 0.7059760000000002 0.608039 0.293416 1.0000\n O O19 1.0 0.205976 0.391961 0.206584 1.0000\n O O20 1.0 0.294024 0.391961 0.706584 1.0000\n O O21 1.0 0.31438 0.10632999999999997 0.296277 1.0000\n O O22 1.0 0.18562000000000003 0.10633000000000006 0.796277 1.0000\n O O23 1.0 0.68562 0.89367 0.703723 1.0000\n O O24 1.0 0.81438 0.8936700000000001 0.203723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8O24Li\n_chemical_formula_sum \"Al8 O24 Li1\"\n_cell_length_a 5.430238\n_cell_length_b 8.937896\n_cell_length_c 12.15981255\n_cell_angle_alpha 49.744131579999994\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9905530000000001 0.833076 0.667423 1.0000\n Al Al2 1.0 0.509447 0.833076 0.167423 1.0000\n Al Al3 1.0 0.009447 0.16692399999999996 0.332577 1.0000\n Al Al4 1.0 0.490553 0.16692400000000002 0.832577 1.0000\n Al Al5 1.0 0.491473 0.667787 0.832677 1.0000\n Al Al6 1.0 0.008527 0.667787 0.332677 1.0000\n Al Al7 1.0 0.508527 0.332213 0.167323 1.0000\n Al Al8 1.0 0.991473 0.332213 0.667323 1.0000\n O O1 1.0 0.292928 0.7150839999999999 0.686149 1.0000\n O O2 1.0 0.207072 0.715084 0.186149 1.0000\n O O3 1.0 0.707072 0.28491599999999995 0.313851 1.0000\n O O4 1.0 0.792928 0.2849160000000001 0.813851 1.0000\n O O5 1.0 0.8125490000000001 0.217672 0.184021 1.0000\n O O6 1.0 0.6874510000000001 0.21767199999999998 0.684021 1.0000\n O O7 1.0 0.18745100000000003 0.782328 0.815979 1.0000\n O O8 1.0 0.312549 0.7823279999999999 0.315979 1.0000\n O O9 1.0 0.389534 0.4113570000000001 0.9912839999999999 1.0000\n O O10 1.0 0.110466 0.41135700000000014 0.49128399999999994 1.0000\n O O11 1.0 0.610466 0.588643 0.008716 1.0000\n O O12 1.0 0.8895340000000002 0.588643 0.508716 1.0000\n O O13 1.0 0.891259 0.914277 0.487606 1.0000\n O O14 1.0 0.608741 0.914277 0.987606 1.0000\n O O15 1.0 0.108741 0.08572299999999997 0.512394 1.0000\n O O16 1.0 0.3912590000000001 0.085723 0.012394 1.0000\n O O17 1.0 0.7940240000000001 0.608039 0.793416 1.0000\n O O18 1.0 0.7059760000000002 0.608039 0.293416 1.0000\n O O19 1.0 0.205976 0.391961 0.206584 1.0000\n O O20 1.0 0.294024 0.391961 0.706584 1.0000\n O O21 1.0 0.31438 0.10632999999999997 0.296277 1.0000\n O O22 1.0 0.18562000000000003 0.10633000000000006 0.796277 1.0000\n O O23 1.0 0.68562 0.89367 0.703723 1.0000\n O O24 1.0 0.81438 0.8936700000000001 0.203723 1.0000\n Li Li1 1.0 0.516861515 0.35305781500000005 0.7482978370000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b65229e-962d-4689-9e25-1cc67ff4ba1c", "mp_id": "mp-1194089", "action_prompt": "Insert a Tl atom in the line between atoms at indices 17 and 22, and the inserted atom must be 1.33 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMn28\n_chemical_formula_sum \"Ca1 Mn28\"\n_cell_length_a 7.5882341\n_cell_length_b 7.5882341\n_cell_length_c 7.5882341\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.626868 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.626868 0.0 1.0000\n Mn Mn3 1.0 2.9261696726650975e-17 0.0 0.6268680000000001 1.0000\n Mn Mn4 1.0 0.373132 0.373132 0.373132 1.0000\n Mn Mn5 1.0 0.390246 0.678226 0.0 1.0000\n Mn Mn6 1.0 0.71202 0.32177400000000006 0.321774 1.0000\n Mn Mn7 1.0 0.390246 0.0 0.678226 1.0000\n Mn Mn8 1.0 0.678226 0.390246 0.0 1.0000\n Mn Mn9 1.0 2.9261696726650975e-17 0.390246 0.678226 1.0000\n Mn Mn10 1.0 0.321774 0.71202 0.321774 1.0000\n Mn Mn11 1.0 0.321774 0.32177400000000006 0.71202 1.0000\n Mn Mn12 1.0 2.9261696726650975e-17 0.678226 0.390246 1.0000\n Mn Mn13 1.0 0.678226 0.0 0.390246 1.0000\n Mn Mn14 1.0 0.6097539999999999 0.609754 0.28798 1.0000\n Mn Mn15 1.0 0.28798 0.609754 0.609754 1.0000\n Mn Mn16 1.0 0.609754 0.28798 0.609754 1.0000\n Mn Mn17 1.0 0.381406 0.201266 0.0 1.0000\n Mn Mn18 1.0 0.18014000000000002 0.798734 0.7987340000000003 1.0000\n Mn Mn19 1.0 0.381406 0.0 0.201266 1.0000\n Mn Mn20 1.0 0.201266 0.381406 0.0 1.0000\n Mn Mn21 1.0 4.389254508997646e-17 0.38140599999999997 0.201266 1.0000\n Mn Mn22 1.0 0.798734 0.18014000000000016 0.7987340000000003 1.0000\n Mn Mn23 1.0 0.798734 0.798734 0.18014000000000002 1.0000\n Mn Mn24 1.0 0.0 0.201266 0.381406 1.0000\n Mn Mn25 1.0 0.201266 0.0 0.381406 1.0000\n Mn Mn26 1.0 0.618594 0.6185940000000001 0.81986 1.0000\n Mn Mn27 1.0 0.8198600000000003 0.6185940000000001 0.618594 1.0000\n Mn Mn28 1.0 0.618594 0.81986 0.618594 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMn28Tl\n_chemical_formula_sum \"Ca1 Mn28 Tl1\"\n_cell_length_a 7.5882341\n_cell_length_b 7.5882341\n_cell_length_c 7.5882341\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.626868 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.626868 0.0 1.0000\n Mn Mn3 1.0 2.9261696726650975e-17 0.0 0.6268680000000001 1.0000\n Mn Mn4 1.0 0.373132 0.373132 0.373132 1.0000\n Mn Mn5 1.0 0.390246 0.678226 0.0 1.0000\n Mn Mn6 1.0 0.71202 0.32177400000000006 0.321774 1.0000\n Mn Mn7 1.0 0.390246 0.0 0.678226 1.0000\n Mn Mn8 1.0 0.678226 0.390246 0.0 1.0000\n Mn Mn9 1.0 2.9261696726650975e-17 0.390246 0.678226 1.0000\n Mn Mn10 1.0 0.321774 0.71202 0.321774 1.0000\n Mn Mn11 1.0 0.321774 0.32177400000000006 0.71202 1.0000\n Mn Mn12 1.0 2.9261696726650975e-17 0.678226 0.390246 1.0000\n Mn Mn13 1.0 0.678226 0.0 0.390246 1.0000\n Mn Mn14 1.0 0.6097539999999999 0.609754 0.28798 1.0000\n Mn Mn15 1.0 0.28798 0.609754 0.609754 1.0000\n Mn Mn16 1.0 0.609754 0.28798 0.609754 1.0000\n Mn Mn17 1.0 0.381406 0.201266 0.0 1.0000\n Mn Mn18 1.0 0.18014000000000002 0.798734 0.7987340000000003 1.0000\n Mn Mn19 1.0 0.381406 0.0 0.201266 1.0000\n Mn Mn20 1.0 0.201266 0.381406 0.0 1.0000\n Mn Mn21 1.0 4.389254508997646e-17 0.38140599999999997 0.201266 1.0000\n Mn Mn22 1.0 0.798734 0.18014000000000016 0.7987340000000003 1.0000\n Mn Mn23 1.0 0.798734 0.798734 0.18014000000000002 1.0000\n Mn Mn24 1.0 0.0 0.201266 0.381406 1.0000\n Mn Mn25 1.0 0.201266 0.0 0.381406 1.0000\n Mn Mn26 1.0 0.618594 0.6185940000000001 0.81986 1.0000\n Mn Mn27 1.0 0.8198600000000003 0.6185940000000001 0.618594 1.0000\n Mn Mn28 1.0 0.618594 0.81986 0.618594 1.0000\n Tl Tl1 1.0 0.4753048 0.19651265000000004 0.17971515000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1ff71bd-f89e-4392-9408-5041b4ab61b2", "mp_id": "mp-774656", "action_prompt": "Insert a Rg atom in the line between atoms at indices 18 and 12, and the inserted atom must be 3.39 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ti6FeO16\n_chemical_formula_sum \"Li5 Ti6 Fe1 O16\"\n_cell_length_a 5.9718\n_cell_length_b 5.956294\n_cell_length_c 8.45482215\n_cell_angle_alpha 89.67128089000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.502563 0.99869 1.0000\n Li Li2 1.0 0.0 0.7599709999999998 0.117723 1.0000\n Li Li3 1.0 0.0 0.9952489999999998 0.501591 1.0000\n Li Li4 1.0 0.49999999999999983 0.26289 0.622306 1.0000\n Li Li5 1.0 0.0 0.23415299999999994 0.879017 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.006387999999999999 0.9918100000000001 1.0000\n Ti Ti2 1.0 0.7587339999999998 0.248505 0.246461 1.0000\n Ti Ti3 1.0 0.241266 0.248505 0.246461 1.0000\n Ti Ti4 1.0 0.0 0.47864 0.505281 1.0000\n Ti Ti5 1.0 0.24861599999999995 0.7485249999999998 0.758373 1.0000\n Ti Ti6 1.0 0.751384 0.7485249999999998 0.758373 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.737187 0.384176 1.0000\n O O1 1.0 0.726185 0.235821 0.0232 1.0000\n O O2 1.0 0.273815 0.235821 0.0232 1.0000\n O O3 1.0 0.49999999999999983 0.011396999999999997 0.247727 1.0000\n O O4 1.0 0.49999999999999983 0.47591599999999995 0.25184 1.0000\n O O5 1.0 0.0 0.47691499999999987 0.258098 1.0000\n O O6 1.0 0.0 0.038498 0.252286 1.0000\n O O7 1.0 0.770547 0.26868 0.48080899999999993 1.0000\n O O8 1.0 0.22945299999999996 0.26868 0.48080899999999993 1.0000\n O O9 1.0 0.23733499999999993 0.7378639999999999 0.509712 1.0000\n O O10 1.0 0.7626649999999998 0.7378639999999999 0.509712 1.0000\n O O11 1.0 0.0 0.957598 0.7427960000000001 1.0000\n O O12 1.0 0.0 0.5187069999999998 0.7370990000000002 1.0000\n O O13 1.0 0.49999999999999983 0.984557 0.762324 1.0000\n O O14 1.0 0.49999999999999983 0.54183 0.749708 1.0000\n O O15 1.0 0.27059599999999995 0.7693739999999999 0.9802079999999999 1.0000\n O O16 1.0 0.7294039999999999 0.7693739999999999 0.9802079999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ti6FeO16Rg\n_chemical_formula_sum \"Li5 Ti6 Fe1 O16 Rg1\"\n_cell_length_a 5.9718\n_cell_length_b 5.956294\n_cell_length_c 8.45482215\n_cell_angle_alpha 89.67128089000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.502563 0.99869 1.0000\n Li Li2 1.0 0.0 0.7599709999999998 0.117723 1.0000\n Li Li3 1.0 0.0 0.9952489999999998 0.501591 1.0000\n Li Li4 1.0 0.49999999999999983 0.26289 0.622306 1.0000\n Li Li5 1.0 0.0 0.23415299999999994 0.879017 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.006387999999999999 0.9918100000000001 1.0000\n Ti Ti2 1.0 0.7587339999999998 0.248505 0.246461 1.0000\n Ti Ti3 1.0 0.241266 0.248505 0.246461 1.0000\n Ti Ti4 1.0 0.0 0.47864 0.505281 1.0000\n Ti Ti5 1.0 0.24861599999999995 0.7485249999999998 0.758373 1.0000\n Ti Ti6 1.0 0.751384 0.7485249999999998 0.758373 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.737187 0.384176 1.0000\n O O1 1.0 0.726185 0.235821 0.0232 1.0000\n O O2 1.0 0.273815 0.235821 0.0232 1.0000\n O O3 1.0 0.49999999999999983 0.011396999999999997 0.247727 1.0000\n O O4 1.0 0.49999999999999983 0.47591599999999995 0.25184 1.0000\n O O5 1.0 0.0 0.47691499999999987 0.258098 1.0000\n O O6 1.0 0.0 0.038498 0.252286 1.0000\n O O7 1.0 0.770547 0.26868 0.48080899999999993 1.0000\n O O8 1.0 0.22945299999999996 0.26868 0.48080899999999993 1.0000\n O O9 1.0 0.23733499999999993 0.7378639999999999 0.509712 1.0000\n O O10 1.0 0.7626649999999998 0.7378639999999999 0.509712 1.0000\n O O11 1.0 0.0 0.957598 0.7427960000000001 1.0000\n O O12 1.0 0.0 0.5187069999999998 0.7370990000000002 1.0000\n O O13 1.0 0.49999999999999983 0.984557 0.762324 1.0000\n O O14 1.0 0.49999999999999983 0.54183 0.749708 1.0000\n O O15 1.0 0.27059599999999995 0.7693739999999999 0.9802079999999999 1.0000\n O O16 1.0 0.7294039999999999 0.7693739999999999 0.9802079999999999 1.0000\n Rg Rg1 1.0 0.731818974 0.23999409300000002 0.08131634300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03832e9e-d97f-417d-9e7a-f2ee7205e2bb", "mp_id": "mp-1204504", "action_prompt": "Insert a Ru atom in the line between atoms at indices 26 and 9, and the inserted atom must be 3.58 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4C8O24\n_chemical_formula_sum \"U4 C8 O24\"\n_cell_length_a 7.67082925\n_cell_length_b 7.67082925\n_cell_length_c 11.03963365\n_cell_angle_alpha 83.57937007\n_cell_angle_beta 83.57937007\n_cell_angle_gamma 65.36059009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.09107999999999997 0.316504 0.77694 1.0000\n U U2 1.0 0.6834960000000002 0.9089199999999994 0.7230600000000001 1.0000\n U U3 1.0 0.9089200000000003 0.6834959999999997 0.22306000000000004 1.0000\n U U4 1.0 0.3165040000000002 0.09107999999999995 0.27694 1.0000\n C C1 1.0 0.38274500000000006 0.5080879999999998 0.5640950000000001 1.0000\n C C2 1.0 0.491912 0.617255 0.935905 1.0000\n C C3 1.0 0.6172550000000001 0.49191199999999985 0.435905 1.0000\n C C4 1.0 0.508088 0.38274499999999984 0.064095 1.0000\n C C5 1.0 0.5756340000000003 0.3524369999999999 0.5291780000000001 1.0000\n C C6 1.0 0.647563 0.42436599999999997 0.970822 1.0000\n C C7 1.0 0.42436600000000024 0.647563 0.470822 1.0000\n C C8 1.0 0.35243700000000006 0.575634 0.029178 1.0000\n O O1 1.0 0.25071900000000036 0.516083 0.638374 1.0000\n O O2 1.0 0.48391700000000004 0.7492809999999998 0.8616260000000001 1.0000\n O O3 1.0 0.749281 0.4839169999999999 0.361626 1.0000\n O O4 1.0 0.5160830000000003 0.250719 0.138374 1.0000\n O O5 1.0 0.8162640000000001 0.3403809999999998 0.937077 1.0000\n O O6 1.0 0.659619 0.18373599999999987 0.5629230000000001 1.0000\n O O7 1.0 0.18373600000000015 0.6596189999999996 0.062923 1.0000\n O O8 1.0 0.340381 0.8162639999999999 0.43707700000000005 1.0000\n O O9 1.0 0.8834040000000002 0.6421369999999996 0.7922640000000001 1.0000\n O O10 1.0 0.357863 0.11659599999999999 0.707736 1.0000\n O O11 1.0 0.11659600000000003 0.357863 0.20773600000000006 1.0000\n O O12 1.0 0.642137 0.8834039999999996 0.292264 1.0000\n O O13 1.0 0.11754300000000002 0.038489 0.83355 1.0000\n O O14 1.0 0.9615110000000002 0.8824569999999999 0.6664500000000001 1.0000\n O O15 1.0 0.882457 0.9615109999999998 0.16645000000000001 1.0000\n O O16 1.0 0.03848900000000001 0.11754299999999997 0.33355000000000007 1.0000\n O O17 1.0 0.9442060000000001 0.339112 0.651825 1.0000\n O O18 1.0 0.6608880000000004 0.055793999999999976 0.8481750000000001 1.0000\n O O19 1.0 0.05579400000000003 0.660888 0.348175 1.0000\n O O20 1.0 0.3391120000000003 0.9442059999999999 0.151825 1.0000\n O O21 1.0 0.21048100000000017 0.3406769999999998 0.90422 1.0000\n O O22 1.0 0.6593230000000002 0.7895189999999999 0.59578 1.0000\n O O23 1.0 0.789519 0.6593229999999999 0.09578 1.0000\n O O24 1.0 0.340677 0.21048099999999995 0.4042200000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4C8O24Ru\n_chemical_formula_sum \"U4 C8 O24 Ru1\"\n_cell_length_a 7.67082925\n_cell_length_b 7.67082925\n_cell_length_c 11.03963365\n_cell_angle_alpha 83.57937007\n_cell_angle_beta 83.57937007\n_cell_angle_gamma 65.36059009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.09107999999999997 0.316504 0.77694 1.0000\n U U2 1.0 0.6834960000000002 0.9089199999999994 0.7230600000000001 1.0000\n U U3 1.0 0.9089200000000003 0.6834959999999997 0.22306000000000004 1.0000\n U U4 1.0 0.3165040000000002 0.09107999999999995 0.27694 1.0000\n C C1 1.0 0.38274500000000006 0.5080879999999998 0.5640950000000001 1.0000\n C C2 1.0 0.491912 0.617255 0.935905 1.0000\n C C3 1.0 0.6172550000000001 0.49191199999999985 0.435905 1.0000\n C C4 1.0 0.508088 0.38274499999999984 0.064095 1.0000\n C C5 1.0 0.5756340000000003 0.3524369999999999 0.5291780000000001 1.0000\n C C6 1.0 0.647563 0.42436599999999997 0.970822 1.0000\n C C7 1.0 0.42436600000000024 0.647563 0.470822 1.0000\n C C8 1.0 0.35243700000000006 0.575634 0.029178 1.0000\n O O1 1.0 0.25071900000000036 0.516083 0.638374 1.0000\n O O2 1.0 0.48391700000000004 0.7492809999999998 0.8616260000000001 1.0000\n O O3 1.0 0.749281 0.4839169999999999 0.361626 1.0000\n O O4 1.0 0.5160830000000003 0.250719 0.138374 1.0000\n O O5 1.0 0.8162640000000001 0.3403809999999998 0.937077 1.0000\n O O6 1.0 0.659619 0.18373599999999987 0.5629230000000001 1.0000\n O O7 1.0 0.18373600000000015 0.6596189999999996 0.062923 1.0000\n O O8 1.0 0.340381 0.8162639999999999 0.43707700000000005 1.0000\n O O9 1.0 0.8834040000000002 0.6421369999999996 0.7922640000000001 1.0000\n O O10 1.0 0.357863 0.11659599999999999 0.707736 1.0000\n O O11 1.0 0.11659600000000003 0.357863 0.20773600000000006 1.0000\n O O12 1.0 0.642137 0.8834039999999996 0.292264 1.0000\n O O13 1.0 0.11754300000000002 0.038489 0.83355 1.0000\n O O14 1.0 0.9615110000000002 0.8824569999999999 0.6664500000000001 1.0000\n O O15 1.0 0.882457 0.9615109999999998 0.16645000000000001 1.0000\n O O16 1.0 0.03848900000000001 0.11754299999999997 0.33355000000000007 1.0000\n O O17 1.0 0.9442060000000001 0.339112 0.651825 1.0000\n O O18 1.0 0.6608880000000004 0.055793999999999976 0.8481750000000001 1.0000\n O O19 1.0 0.05579400000000003 0.660888 0.348175 1.0000\n O O20 1.0 0.3391120000000003 0.9442059999999999 0.151825 1.0000\n O O21 1.0 0.21048100000000017 0.3406769999999998 0.90422 1.0000\n O O22 1.0 0.6593230000000002 0.7895189999999999 0.59578 1.0000\n O O23 1.0 0.789519 0.6593229999999999 0.09578 1.0000\n O O24 1.0 0.340677 0.21048099999999995 0.4042200000000001 1.0000\n Ru Ru1 1.0 0.7955462200000001 0.7627673499999998 0.46406764000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fb3a1f4-fb5a-4bbc-bc3d-140245537644", "mp_id": "mp-1204422", "action_prompt": "Insert a At atom in the line between atoms at indices 82 and 90, and the inserted atom must be 1.10 angstrom from atom at 82 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4P8H40N8O32\n_chemical_formula_sum \"Mg4 P8 H40 N8 O32\"\n_cell_length_a 10.578873\n_cell_length_b 6.494162\n_cell_length_c 12.908394680000002\n_cell_angle_alpha 75.91570025\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.698072 0.9521139999999999 0.653991 1.0000\n Mg Mg2 1.0 0.198072 0.04788600000000013 0.8460089999999998 1.0000\n Mg Mg3 1.0 0.301928 0.047886000000000026 0.346009 1.0000\n Mg Mg4 1.0 0.8019280000000001 0.9521139999999997 0.153991 1.0000\n P P1 1.0 0.9680989999999999 0.727137 0.6069819999999999 1.0000\n P P2 1.0 0.468099 0.27286299999999997 0.893018 1.0000\n P P3 1.0 0.031901 0.272863 0.393018 1.0000\n P P4 1.0 0.531901 0.727137 0.10698199999999998 1.0000\n P P5 1.0 0.68829 0.962423 0.918481 1.0000\n P P6 1.0 0.18829 0.03757699999999999 0.581519 1.0000\n P P7 1.0 0.31171 0.037577 0.081519 1.0000\n P P8 1.0 0.81171 0.962423 0.41848099999999994 1.0000\n H H1 1.0 0.543115 0.69537 0.9315149999999999 1.0000\n H H2 1.0 0.043115 0.30462999999999996 0.568485 1.0000\n H H3 1.0 0.456885 0.30462999999999996 0.068485 1.0000\n H H4 1.0 0.956885 0.69537 0.431515 1.0000\n H H5 1.0 0.186148 0.679 0.6107199999999999 1.0000\n H H6 1.0 0.686148 0.32099999999999995 0.88928 1.0000\n H H7 1.0 0.813852 0.321 0.38927999999999996 1.0000\n H H8 1.0 0.313852 0.679 0.11071999999999999 1.0000\n H H9 1.0 0.9455990000000001 0.9687609999999999 0.898295 1.0000\n H H10 1.0 0.445599 0.031239000000000017 0.601705 1.0000\n H H11 1.0 0.054401000000000005 0.031239000000000006 0.10170499999999999 1.0000\n H H12 1.0 0.554401 0.968761 0.398295 1.0000\n H H13 1.0 0.9666100000000001 0.9202170000000001 0.784871 1.0000\n H H14 1.0 0.46661 0.07978300000000012 0.7151289999999998 1.0000\n H H15 1.0 0.03339 0.07978299999999995 0.215129 1.0000\n H H16 1.0 0.53339 0.9202169999999996 0.284871 1.0000\n H H17 1.0 0.828195 0.34894900000000006 0.6341169999999999 1.0000\n H H18 1.0 0.328195 0.651051 0.865883 1.0000\n H H19 1.0 0.171805 0.651051 0.36588299999999996 1.0000\n H H20 1.0 0.671805 0.348949 0.134117 1.0000\n H H21 1.0 0.719355 0.35845399999999994 0.547536 1.0000\n H H22 1.0 0.219355 0.641546 0.952464 1.0000\n H H23 1.0 0.280645 0.6415459999999998 0.4524639999999999 1.0000\n H H24 1.0 0.7806450000000001 0.3584539999999999 0.047536 1.0000\n H H25 1.0 0.563157 0.5998060000000001 0.7401799999999998 1.0000\n H H26 1.0 0.063157 0.40019400000000005 0.75982 1.0000\n H H27 1.0 0.43684300000000004 0.400194 0.25982 1.0000\n H H28 1.0 0.936843 0.5998060000000001 0.24017999999999998 1.0000\n H H29 1.0 0.657707 0.516576 0.663501 1.0000\n H H30 1.0 0.157707 0.483424 0.836499 1.0000\n H H31 1.0 0.342293 0.48342399999999996 0.336499 1.0000\n H H32 1.0 0.8422929999999998 0.516576 0.163501 1.0000\n H H33 1.0 0.9141 0.4387359999999998 0.888409 1.0000\n H H34 1.0 0.4141000000000001 0.5612639999999998 0.611591 1.0000\n H H35 1.0 0.0859 0.561264 0.11159099999999998 1.0000\n H H36 1.0 0.5859 0.43873600000000007 0.3884089999999999 1.0000\n H H37 1.0 0.811786 0.622619 0.86751 1.0000\n H H38 1.0 0.311786 0.37738099999999997 0.63249 1.0000\n H H39 1.0 0.188214 0.3773809999999999 0.13249 1.0000\n H H40 1.0 0.688214 0.622619 0.36751 1.0000\n N N1 1.0 0.582352 0.784059 0.979965 1.0000\n N N2 1.0 0.082352 0.21594099999999997 0.520035 1.0000\n N N3 1.0 0.417648 0.21594099999999994 0.020034999999999994 1.0000\n N N4 1.0 0.917648 0.784059 0.47996499999999986 1.0000\n N N5 1.0 0.11954199999999998 0.7968059999999999 0.608449 1.0000\n N N6 1.0 0.619542 0.20319400000000015 0.8915509999999999 1.0000\n N N7 1.0 0.8804580000000001 0.203194 0.391551 1.0000\n N N8 1.0 0.380458 0.7968059999999999 0.10844899999999999 1.0000\n O O1 1.0 0.889161 0.8605510000000001 0.6642899999999999 1.0000\n O O2 1.0 0.3891609999999999 0.139449 0.83571 1.0000\n O O3 1.0 0.11083900000000001 0.139449 0.33571 1.0000\n O O4 1.0 0.610839 0.860551 0.16428999999999996 1.0000\n O O5 1.0 0.96753 0.48581899999999995 0.648341 1.0000\n O O6 1.0 0.46753000000000006 0.5141810000000001 0.851659 1.0000\n O O7 1.0 0.03247 0.5141810000000001 0.3516589999999999 1.0000\n O O8 1.0 0.53247 0.48581899999999995 0.14834099999999997 1.0000\n O O9 1.0 0.8012319999999999 0.976471 0.9894959999999999 1.0000\n O O10 1.0 0.301232 0.023529000000000008 0.510504 1.0000\n O O11 1.0 0.198768 0.023529 0.010504 1.0000\n O O12 1.0 0.698768 0.976471 0.489496 1.0000\n O O13 1.0 0.719428 0.8973859999999999 0.8162279999999998 1.0000\n O O14 1.0 0.21942800000000004 0.10261399999999982 0.683772 1.0000\n O O15 1.0 0.280572 0.102614 0.18377199999999996 1.0000\n O O16 1.0 0.780572 0.8973859999999999 0.316228 1.0000\n O O17 1.0 0.011061 0.946166 0.8477999999999999 1.0000\n O O18 1.0 0.511061 0.05383399999999995 0.6522 1.0000\n O O19 1.0 0.9889390000000001 0.05383399999999999 0.1522 1.0000\n O O20 1.0 0.48893900000000007 0.946166 0.3478 1.0000\n O O21 1.0 0.742403 0.293574 0.6230409999999998 1.0000\n O O22 1.0 0.242403 0.7064259999999999 0.876959 1.0000\n O O23 1.0 0.257597 0.7064259999999999 0.376959 1.0000\n O O24 1.0 0.757597 0.293574 0.123041 1.0000\n O O25 1.0 0.611526 0.6436660000000001 0.6720099999999999 1.0000\n O O26 1.0 0.11152600000000001 0.35633399999999993 0.82799 1.0000\n O O27 1.0 0.388474 0.35633399999999993 0.32799 1.0000\n O O28 1.0 0.888474 0.643666 0.17201 1.0000\n O O29 1.0 0.828714 0.4754489999999998 0.907381 1.0000\n O O30 1.0 0.328714 0.524551 0.592619 1.0000\n O O31 1.0 0.171286 0.524551 0.092619 1.0000\n O O32 1.0 0.671286 0.475449 0.407381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4P8H40N8O32At\n_chemical_formula_sum \"Mg4 P8 H40 N8 O32 At1\"\n_cell_length_a 10.578873\n_cell_length_b 6.494162\n_cell_length_c 12.908394680000002\n_cell_angle_alpha 75.91570025\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.698072 0.9521139999999999 0.653991 1.0000\n Mg Mg2 1.0 0.198072 0.04788600000000013 0.8460089999999998 1.0000\n Mg Mg3 1.0 0.301928 0.047886000000000026 0.346009 1.0000\n Mg Mg4 1.0 0.8019280000000001 0.9521139999999997 0.153991 1.0000\n P P1 1.0 0.9680989999999999 0.727137 0.6069819999999999 1.0000\n P P2 1.0 0.468099 0.27286299999999997 0.893018 1.0000\n P P3 1.0 0.031901 0.272863 0.393018 1.0000\n P P4 1.0 0.531901 0.727137 0.10698199999999998 1.0000\n P P5 1.0 0.68829 0.962423 0.918481 1.0000\n P P6 1.0 0.18829 0.03757699999999999 0.581519 1.0000\n P P7 1.0 0.31171 0.037577 0.081519 1.0000\n P P8 1.0 0.81171 0.962423 0.41848099999999994 1.0000\n H H1 1.0 0.543115 0.69537 0.9315149999999999 1.0000\n H H2 1.0 0.043115 0.30462999999999996 0.568485 1.0000\n H H3 1.0 0.456885 0.30462999999999996 0.068485 1.0000\n H H4 1.0 0.956885 0.69537 0.431515 1.0000\n H H5 1.0 0.186148 0.679 0.6107199999999999 1.0000\n H H6 1.0 0.686148 0.32099999999999995 0.88928 1.0000\n H H7 1.0 0.813852 0.321 0.38927999999999996 1.0000\n H H8 1.0 0.313852 0.679 0.11071999999999999 1.0000\n H H9 1.0 0.9455990000000001 0.9687609999999999 0.898295 1.0000\n H H10 1.0 0.445599 0.031239000000000017 0.601705 1.0000\n H H11 1.0 0.054401000000000005 0.031239000000000006 0.10170499999999999 1.0000\n H H12 1.0 0.554401 0.968761 0.398295 1.0000\n H H13 1.0 0.9666100000000001 0.9202170000000001 0.784871 1.0000\n H H14 1.0 0.46661 0.07978300000000012 0.7151289999999998 1.0000\n H H15 1.0 0.03339 0.07978299999999995 0.215129 1.0000\n H H16 1.0 0.53339 0.9202169999999996 0.284871 1.0000\n H H17 1.0 0.828195 0.34894900000000006 0.6341169999999999 1.0000\n H H18 1.0 0.328195 0.651051 0.865883 1.0000\n H H19 1.0 0.171805 0.651051 0.36588299999999996 1.0000\n H H20 1.0 0.671805 0.348949 0.134117 1.0000\n H H21 1.0 0.719355 0.35845399999999994 0.547536 1.0000\n H H22 1.0 0.219355 0.641546 0.952464 1.0000\n H H23 1.0 0.280645 0.6415459999999998 0.4524639999999999 1.0000\n H H24 1.0 0.7806450000000001 0.3584539999999999 0.047536 1.0000\n H H25 1.0 0.563157 0.5998060000000001 0.7401799999999998 1.0000\n H H26 1.0 0.063157 0.40019400000000005 0.75982 1.0000\n H H27 1.0 0.43684300000000004 0.400194 0.25982 1.0000\n H H28 1.0 0.936843 0.5998060000000001 0.24017999999999998 1.0000\n H H29 1.0 0.657707 0.516576 0.663501 1.0000\n H H30 1.0 0.157707 0.483424 0.836499 1.0000\n H H31 1.0 0.342293 0.48342399999999996 0.336499 1.0000\n H H32 1.0 0.8422929999999998 0.516576 0.163501 1.0000\n H H33 1.0 0.9141 0.4387359999999998 0.888409 1.0000\n H H34 1.0 0.4141000000000001 0.5612639999999998 0.611591 1.0000\n H H35 1.0 0.0859 0.561264 0.11159099999999998 1.0000\n H H36 1.0 0.5859 0.43873600000000007 0.3884089999999999 1.0000\n H H37 1.0 0.811786 0.622619 0.86751 1.0000\n H H38 1.0 0.311786 0.37738099999999997 0.63249 1.0000\n H H39 1.0 0.188214 0.3773809999999999 0.13249 1.0000\n H H40 1.0 0.688214 0.622619 0.36751 1.0000\n N N1 1.0 0.582352 0.784059 0.979965 1.0000\n N N2 1.0 0.082352 0.21594099999999997 0.520035 1.0000\n N N3 1.0 0.417648 0.21594099999999994 0.020034999999999994 1.0000\n N N4 1.0 0.917648 0.784059 0.47996499999999986 1.0000\n N N5 1.0 0.11954199999999998 0.7968059999999999 0.608449 1.0000\n N N6 1.0 0.619542 0.20319400000000015 0.8915509999999999 1.0000\n N N7 1.0 0.8804580000000001 0.203194 0.391551 1.0000\n N N8 1.0 0.380458 0.7968059999999999 0.10844899999999999 1.0000\n O O1 1.0 0.889161 0.8605510000000001 0.6642899999999999 1.0000\n O O2 1.0 0.3891609999999999 0.139449 0.83571 1.0000\n O O3 1.0 0.11083900000000001 0.139449 0.33571 1.0000\n O O4 1.0 0.610839 0.860551 0.16428999999999996 1.0000\n O O5 1.0 0.96753 0.48581899999999995 0.648341 1.0000\n O O6 1.0 0.46753000000000006 0.5141810000000001 0.851659 1.0000\n O O7 1.0 0.03247 0.5141810000000001 0.3516589999999999 1.0000\n O O8 1.0 0.53247 0.48581899999999995 0.14834099999999997 1.0000\n O O9 1.0 0.8012319999999999 0.976471 0.9894959999999999 1.0000\n O O10 1.0 0.301232 0.023529000000000008 0.510504 1.0000\n O O11 1.0 0.198768 0.023529 0.010504 1.0000\n O O12 1.0 0.698768 0.976471 0.489496 1.0000\n O O13 1.0 0.719428 0.8973859999999999 0.8162279999999998 1.0000\n O O14 1.0 0.21942800000000004 0.10261399999999982 0.683772 1.0000\n O O15 1.0 0.280572 0.102614 0.18377199999999996 1.0000\n O O16 1.0 0.780572 0.8973859999999999 0.316228 1.0000\n O O17 1.0 0.011061 0.946166 0.8477999999999999 1.0000\n O O18 1.0 0.511061 0.05383399999999995 0.6522 1.0000\n O O19 1.0 0.9889390000000001 0.05383399999999999 0.1522 1.0000\n O O20 1.0 0.48893900000000007 0.946166 0.3478 1.0000\n O O21 1.0 0.742403 0.293574 0.6230409999999998 1.0000\n O O22 1.0 0.242403 0.7064259999999999 0.876959 1.0000\n O O23 1.0 0.257597 0.7064259999999999 0.376959 1.0000\n O O24 1.0 0.757597 0.293574 0.123041 1.0000\n O O25 1.0 0.611526 0.6436660000000001 0.6720099999999999 1.0000\n O O26 1.0 0.11152600000000001 0.35633399999999993 0.82799 1.0000\n O O27 1.0 0.388474 0.35633399999999993 0.32799 1.0000\n O O28 1.0 0.888474 0.643666 0.17201 1.0000\n O O29 1.0 0.828714 0.4754489999999998 0.907381 1.0000\n O O30 1.0 0.328714 0.524551 0.592619 1.0000\n O O31 1.0 0.171286 0.524551 0.092619 1.0000\n O O32 1.0 0.671286 0.475449 0.407381 1.0000\n At At1 1.0 0.23515614000000004 0.6591384999999998 0.3030306 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e4c1e42-3f4c-451a-8de3-be1e292a3741", "mp_id": "mp-1196023", "action_prompt": "Insert a Rf atom in the line between atoms at indices 23 and 22, and the inserted atom must be 1.19 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Ni22Ge8\n_chemical_formula_sum \"Sc6 Ni22 Ge8\"\n_cell_length_a 8.07399297\n_cell_length_b 8.07399297\n_cell_length_c 8.429277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99718918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.8033139999999994 0.606708 0.7500000000000003 1.0000\n Sc Sc2 1.0 0.803306 0.1966940000000001 0.7500000000000003 1.0000\n Sc Sc3 1.0 0.3932919999999999 0.19668600000000003 0.7500000000000003 1.0000\n Sc Sc4 1.0 0.196686 0.393292 0.25 1.0000\n Sc Sc5 1.0 0.19669399999999992 0.803306 0.25 1.0000\n Sc Sc6 1.0 0.606708 0.803314 0.25 1.0000\n Ni Ni1 1.0 0.8458989999999997 0.6919590000000003 0.093321 1.0000\n Ni Ni2 1.0 0.8459940000000001 0.1540060000000001 0.093385 1.0000\n Ni Ni3 1.0 0.308041 0.154101 0.093321 1.0000\n Ni Ni4 1.0 0.154101 0.308041 0.906679 1.0000\n Ni Ni5 1.0 0.15400600000000012 0.8459940000000002 0.906615 1.0000\n Ni Ni6 1.0 0.691959 0.845899 0.906679 1.0000\n Ni Ni7 1.0 0.154101 0.308041 0.593321 1.0000\n Ni Ni8 1.0 0.15400600000000012 0.8459940000000002 0.593385 1.0000\n Ni Ni9 1.0 0.691959 0.845899 0.593321 1.0000\n Ni Ni10 1.0 0.8458989999999997 0.6919590000000003 0.406679 1.0000\n Ni Ni11 1.0 0.8459940000000001 0.1540060000000001 0.406615 1.0000\n Ni Ni12 1.0 0.308041 0.154101 0.406679 1.0000\n Ni Ni13 1.0 0.4359640000000002 0.8719510000000004 0.7500000000000003 1.0000\n Ni Ni14 1.0 0.435964 0.564036 0.7500000000000003 1.0000\n Ni Ni15 1.0 0.128049 0.564036 0.7500000000000003 1.0000\n Ni Ni16 1.0 0.564036 0.128049 0.25 1.0000\n Ni Ni17 1.0 0.5640360000000001 0.43596400000000013 0.25 1.0000\n Ni Ni18 1.0 0.871951 0.43596400000000013 0.25 1.0000\n Ni Ni19 1.0 0.666667 0.33333300000000016 0.505224 1.0000\n Ni Ni20 1.0 0.333333 0.666667 0.494776 1.0000\n Ni Ni21 1.0 0.333333 0.666667 0.005224 1.0000\n Ni Ni22 1.0 0.666667 0.33333300000000016 0.9947760000000001 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Ge Ge3 1.0 5.500242711383765e-17 0.5 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.5 0.0 1.0000\n Ge Ge6 1.0 5.500242711383765e-17 0.5 0.0 1.0000\n Ge Ge7 1.0 0.9999799999999999 2e-05 0.7500000000000003 1.0000\n Ge Ge8 1.0 1.9999999999953794e-05 0.99998 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Ni22Ge8Rf\n_chemical_formula_sum \"Sc6 Ni22 Ge8 Rf1\"\n_cell_length_a 8.07399297\n_cell_length_b 8.07399297\n_cell_length_c 8.429277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99718918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.8033139999999994 0.606708 0.7500000000000003 1.0000\n Sc Sc2 1.0 0.803306 0.1966940000000001 0.7500000000000003 1.0000\n Sc Sc3 1.0 0.3932919999999999 0.19668600000000003 0.7500000000000003 1.0000\n Sc Sc4 1.0 0.196686 0.393292 0.25 1.0000\n Sc Sc5 1.0 0.19669399999999992 0.803306 0.25 1.0000\n Sc Sc6 1.0 0.606708 0.803314 0.25 1.0000\n Ni Ni1 1.0 0.8458989999999997 0.6919590000000003 0.093321 1.0000\n Ni Ni2 1.0 0.8459940000000001 0.1540060000000001 0.093385 1.0000\n Ni Ni3 1.0 0.308041 0.154101 0.093321 1.0000\n Ni Ni4 1.0 0.154101 0.308041 0.906679 1.0000\n Ni Ni5 1.0 0.15400600000000012 0.8459940000000002 0.906615 1.0000\n Ni Ni6 1.0 0.691959 0.845899 0.906679 1.0000\n Ni Ni7 1.0 0.154101 0.308041 0.593321 1.0000\n Ni Ni8 1.0 0.15400600000000012 0.8459940000000002 0.593385 1.0000\n Ni Ni9 1.0 0.691959 0.845899 0.593321 1.0000\n Ni Ni10 1.0 0.8458989999999997 0.6919590000000003 0.406679 1.0000\n Ni Ni11 1.0 0.8459940000000001 0.1540060000000001 0.406615 1.0000\n Ni Ni12 1.0 0.308041 0.154101 0.406679 1.0000\n Ni Ni13 1.0 0.4359640000000002 0.8719510000000004 0.7500000000000003 1.0000\n Ni Ni14 1.0 0.435964 0.564036 0.7500000000000003 1.0000\n Ni Ni15 1.0 0.128049 0.564036 0.7500000000000003 1.0000\n Ni Ni16 1.0 0.564036 0.128049 0.25 1.0000\n Ni Ni17 1.0 0.5640360000000001 0.43596400000000013 0.25 1.0000\n Ni Ni18 1.0 0.871951 0.43596400000000013 0.25 1.0000\n Ni Ni19 1.0 0.666667 0.33333300000000016 0.505224 1.0000\n Ni Ni20 1.0 0.333333 0.666667 0.494776 1.0000\n Ni Ni21 1.0 0.333333 0.666667 0.005224 1.0000\n Ni Ni22 1.0 0.666667 0.33333300000000016 0.9947760000000001 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.5 0.4999999999999999 1.0000\n Ge Ge3 1.0 5.500242711383765e-17 0.5 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.5 0.0 1.0000\n Ge Ge6 1.0 5.500242711383765e-17 0.5 0.0 1.0000\n Ge Ge7 1.0 0.9999799999999999 2e-05 0.7500000000000003 1.0000\n Ge Ge8 1.0 1.9999999999953794e-05 0.99998 0.25 1.0000\n Rf Rf1 1.0 0.7244597150000001 0.43596400000000013 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "483263c8-2fe3-4d05-a5f8-02f749f4623d", "mp_id": "mp-1022621", "action_prompt": "Insert a I atom in the line between atoms at indices 9 and 13, and the inserted atom must be 1.73 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2\n_chemical_formula_sum \"Mg12 Zn2 Cu2\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2I\n_chemical_formula_sum \"Mg12 Zn2 Cu2 I1\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n I I1 1.0 0.2115 0.10355293800000001 0.8660643250000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28f8b843-eb52-4664-92d9-7cf19c15c1bd", "mp_id": "mp-1188333", "action_prompt": "Insert a Fe atom in the line between atoms at indices 1 and 3, and the inserted atom must be 2.85 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Co14\n_chemical_formula_sum \"Y4 Co14\"\n_cell_length_a 12.37499034\n_cell_length_b 12.37499034\n_cell_length_c 12.374990559999999\n_cell_angle_alpha 23.14047980999999\n_cell_angle_beta 23.14047980999996\n_cell_angle_gamma 23.140483899999968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.9487269999999999 0.9487270000000001 0.948727 1.0000\n Y Y2 1.0 0.05127300000000002 0.051273 0.051273 1.0000\n Y Y3 1.0 0.8521170000000001 0.852117 0.852117 1.0000\n Y Y4 1.0 0.14788300000000004 0.147883 0.14788299999999996 1.0000\n Co Co1 1.0 0.5000000000000003 0.4999999999999998 0.4999999999999999 1.0000\n Co Co2 1.0 0.721024 0.7210239999999998 0.721024 1.0000\n Co Co3 1.0 0.27897600000000006 0.278976 0.278976 1.0000\n Co Co4 1.0 0.6116749999999999 0.611675 0.611675 1.0000\n Co Co5 1.0 0.388325 0.388325 0.388325 1.0000\n Co Co6 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Co Co7 1.0 7.177204953681808e-17 0.4999999999999998 0.4999999999999999 1.0000\n Co Co8 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n Co Co9 1.0 0.3913049999999999 0.889906 0.391305 1.0000\n Co Co10 1.0 0.391305 0.39130499999999996 0.889906 1.0000\n Co Co11 1.0 0.8899059999999999 0.39130500000000007 0.391305 1.0000\n Co Co12 1.0 0.608695 0.11009399999999998 0.608695 1.0000\n Co Co13 1.0 0.6086950000000002 0.608695 0.11009399999999997 1.0000\n Co Co14 1.0 0.11009399999999997 0.608695 0.608695 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Co14Fe\n_chemical_formula_sum \"Y4 Co14 Fe1\"\n_cell_length_a 12.37499034\n_cell_length_b 12.37499034\n_cell_length_c 12.374990559999999\n_cell_angle_alpha 23.14047980999999\n_cell_angle_beta 23.14047980999996\n_cell_angle_gamma 23.140483899999968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.9487269999999999 0.9487270000000001 0.948727 1.0000\n Y Y2 1.0 0.05127300000000002 0.051273 0.051273 1.0000\n Y Y3 1.0 0.8521170000000001 0.852117 0.852117 1.0000\n Y Y4 1.0 0.14788300000000004 0.147883 0.14788299999999996 1.0000\n Co Co1 1.0 0.5000000000000003 0.4999999999999998 0.4999999999999999 1.0000\n Co Co2 1.0 0.721024 0.7210239999999998 0.721024 1.0000\n Co Co3 1.0 0.27897600000000006 0.278976 0.278976 1.0000\n Co Co4 1.0 0.6116749999999999 0.611675 0.611675 1.0000\n Co Co5 1.0 0.388325 0.388325 0.388325 1.0000\n Co Co6 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Co Co7 1.0 7.177204953681808e-17 0.4999999999999998 0.4999999999999999 1.0000\n Co Co8 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n Co Co9 1.0 0.3913049999999999 0.889906 0.391305 1.0000\n Co Co10 1.0 0.391305 0.39130499999999996 0.889906 1.0000\n Co Co11 1.0 0.8899059999999999 0.39130500000000007 0.391305 1.0000\n Co Co12 1.0 0.608695 0.11009399999999998 0.608695 1.0000\n Co Co13 1.0 0.6086950000000002 0.608695 0.11009399999999997 1.0000\n Co Co14 1.0 0.11009399999999997 0.608695 0.608695 1.0000\n Fe Fe1 1.0 0.13029997999999998 0.13029997999999998 0.13029997999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "faa612e1-f248-4563-a9b5-35bb6232331e", "mp_id": "mp-567194", "action_prompt": "Insert a Os atom in the line between atoms at indices 39 and 61, and the inserted atom must be 3.60 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Nb36Ge32\n_chemical_formula_sum \"Mn8 Nb36 Ge32\"\n_cell_length_a 5.336457\n_cell_length_b 14.002561\n_cell_length_c 16.848987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.193521 0.249407 1.0000\n Mn Mn2 1.0 0.75 0.806479 0.750593 1.0000\n Mn Mn3 1.0 0.75 0.306479 0.749407 1.0000\n Mn Mn4 1.0 0.25 0.6935210000000003 0.250593 1.0000\n Mn Mn5 1.0 0.25 0.8638310000000003 0.339357 1.0000\n Mn Mn6 1.0 0.75 0.636169 0.839357 1.0000\n Mn Mn7 1.0 0.75 0.13616900000000004 0.660643 1.0000\n Mn Mn8 1.0 0.25 0.363831 0.160643 1.0000\n Nb Nb1 1.0 0.25 0.7470900000000003 0.5273169999999999 1.0000\n Nb Nb2 1.0 0.25 0.37434600000000007 0.497288 1.0000\n Nb Nb3 1.0 0.75 0.5668420000000001 0.304602 1.0000\n Nb Nb4 1.0 0.0035709999999999995 0.364449 0.323934 1.0000\n Nb Nb5 1.0 0.25 0.24709000000000006 0.972683 1.0000\n Nb Nb6 1.0 0.999554 0.05883400000000002 0.379821 1.0000\n Nb Nb7 1.0 0.75 0.25291 0.472683 1.0000\n Nb Nb8 1.0 0.25 0.04947200000000002 0.094867 1.0000\n Nb Nb9 1.0 0.25 0.8743460000000003 0.002712 1.0000\n Nb Nb10 1.0 0.500446 0.558834 0.120179 1.0000\n Nb Nb11 1.0 0.999554 0.558834 0.120179 1.0000\n Nb Nb12 1.0 0.75 0.3709030000000001 0.041738 1.0000\n Nb Nb13 1.0 0.75 0.75291 0.027317 1.0000\n Nb Nb14 1.0 0.500446 0.05883400000000002 0.379821 1.0000\n Nb Nb15 1.0 0.75 0.125654 0.997288 1.0000\n Nb Nb16 1.0 0.25 0.933158 0.804602 1.0000\n Nb Nb17 1.0 0.49642899999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb18 1.0 0.75 0.4505280000000001 0.594867 1.0000\n Nb Nb19 1.0 0.25 0.629097 0.9582619999999998 1.0000\n Nb Nb20 1.0 0.000446 0.9411660000000003 0.620179 1.0000\n Nb Nb21 1.0 0.499554 0.4411660000000001 0.879821 1.0000\n Nb Nb22 1.0 0.25 0.549472 0.405133 1.0000\n Nb Nb23 1.0 0.25 0.12909700000000002 0.541738 1.0000\n Nb Nb24 1.0 0.0035709999999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb25 1.0 0.503571 0.635551 0.676066 1.0000\n Nb Nb26 1.0 0.49642899999999995 0.364449 0.323934 1.0000\n Nb Nb27 1.0 0.996429 0.135551 0.823934 1.0000\n Nb Nb28 1.0 0.503571 0.135551 0.823934 1.0000\n Nb Nb29 1.0 0.000446 0.4411660000000001 0.879821 1.0000\n Nb Nb30 1.0 0.75 0.950528 0.9051329999999999 1.0000\n Nb Nb31 1.0 0.25 0.433158 0.695398 1.0000\n Nb Nb32 1.0 0.75 0.625654 0.502712 1.0000\n Nb Nb33 1.0 0.75 0.8709030000000003 0.458262 1.0000\n Nb Nb34 1.0 0.499554 0.9411660000000003 0.620179 1.0000\n Nb Nb35 1.0 0.75 0.066842 0.195398 1.0000\n Nb Nb36 1.0 0.996429 0.635551 0.676066 1.0000\n Ge Ge1 1.0 0.75 0.9513950000000003 0.060338 1.0000\n Ge Ge2 1.0 0.25 0.548605 0.560338 1.0000\n Ge Ge3 1.0 0.75 0.561355 0.9797499999999999 1.0000\n Ge Ge4 1.0 0.25 0.5869140000000003 0.805571 1.0000\n Ge Ge5 1.0 0.497443 0.280843 0.619306 1.0000\n Ge Ge6 1.0 0.002557 0.7808430000000002 0.880694 1.0000\n Ge Ge7 1.0 0.25 0.9386450000000003 0.47975000000000007 1.0000\n Ge Ge8 1.0 0.997443 0.719157 0.380694 1.0000\n Ge Ge9 1.0 0.502557 0.719157 0.380694 1.0000\n Ge Ge10 1.0 0.25 0.048605 0.939662 1.0000\n Ge Ge11 1.0 0.75 0.4892130000000002 0.74704 1.0000\n Ge Ge12 1.0 0.25 0.4386450000000001 0.02025 1.0000\n Ge Ge13 1.0 0.25 0.7967700000000003 0.694701 1.0000\n Ge Ge14 1.0 0.25 0.510787 0.25296 1.0000\n Ge Ge15 1.0 0.75 0.41308600000000006 0.19442899999999996 1.0000\n Ge Ge16 1.0 0.25 0.29677000000000014 0.805299 1.0000\n Ge Ge17 1.0 0.75 0.989213 0.75296 1.0000\n Ge Ge18 1.0 0.25 0.724465 0.097374 1.0000\n Ge Ge19 1.0 0.002557 0.280843 0.619306 1.0000\n Ge Ge20 1.0 0.25 0.010787 0.24704 1.0000\n Ge Ge21 1.0 0.75 0.45139500000000016 0.439662 1.0000\n Ge Ge22 1.0 0.75 0.913086 0.305571 1.0000\n Ge Ge23 1.0 0.75 0.70323 0.194701 1.0000\n Ge Ge24 1.0 0.75 0.20323000000000002 0.305299 1.0000\n Ge Ge25 1.0 0.75 0.275535 0.902626 1.0000\n Ge Ge26 1.0 0.25 0.22446500000000005 0.402626 1.0000\n Ge Ge27 1.0 0.75 0.061355 0.52025 1.0000\n Ge Ge28 1.0 0.497443 0.7808430000000002 0.880694 1.0000\n Ge Ge29 1.0 0.25 0.086914 0.694429 1.0000\n Ge Ge30 1.0 0.997443 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge31 1.0 0.502557 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge32 1.0 0.75 0.7755350000000003 0.597374 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Nb36Ge32Os\n_chemical_formula_sum \"Mn8 Nb36 Ge32 Os1\"\n_cell_length_a 5.336457\n_cell_length_b 14.002561\n_cell_length_c 16.848987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.193521 0.249407 1.0000\n Mn Mn2 1.0 0.75 0.806479 0.750593 1.0000\n Mn Mn3 1.0 0.75 0.306479 0.749407 1.0000\n Mn Mn4 1.0 0.25 0.6935210000000003 0.250593 1.0000\n Mn Mn5 1.0 0.25 0.8638310000000003 0.339357 1.0000\n Mn Mn6 1.0 0.75 0.636169 0.839357 1.0000\n Mn Mn7 1.0 0.75 0.13616900000000004 0.660643 1.0000\n Mn Mn8 1.0 0.25 0.363831 0.160643 1.0000\n Nb Nb1 1.0 0.25 0.7470900000000003 0.5273169999999999 1.0000\n Nb Nb2 1.0 0.25 0.37434600000000007 0.497288 1.0000\n Nb Nb3 1.0 0.75 0.5668420000000001 0.304602 1.0000\n Nb Nb4 1.0 0.0035709999999999995 0.364449 0.323934 1.0000\n Nb Nb5 1.0 0.25 0.24709000000000006 0.972683 1.0000\n Nb Nb6 1.0 0.999554 0.05883400000000002 0.379821 1.0000\n Nb Nb7 1.0 0.75 0.25291 0.472683 1.0000\n Nb Nb8 1.0 0.25 0.04947200000000002 0.094867 1.0000\n Nb Nb9 1.0 0.25 0.8743460000000003 0.002712 1.0000\n Nb Nb10 1.0 0.500446 0.558834 0.120179 1.0000\n Nb Nb11 1.0 0.999554 0.558834 0.120179 1.0000\n Nb Nb12 1.0 0.75 0.3709030000000001 0.041738 1.0000\n Nb Nb13 1.0 0.75 0.75291 0.027317 1.0000\n Nb Nb14 1.0 0.500446 0.05883400000000002 0.379821 1.0000\n Nb Nb15 1.0 0.75 0.125654 0.997288 1.0000\n Nb Nb16 1.0 0.25 0.933158 0.804602 1.0000\n Nb Nb17 1.0 0.49642899999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb18 1.0 0.75 0.4505280000000001 0.594867 1.0000\n Nb Nb19 1.0 0.25 0.629097 0.9582619999999998 1.0000\n Nb Nb20 1.0 0.000446 0.9411660000000003 0.620179 1.0000\n Nb Nb21 1.0 0.499554 0.4411660000000001 0.879821 1.0000\n Nb Nb22 1.0 0.25 0.549472 0.405133 1.0000\n Nb Nb23 1.0 0.25 0.12909700000000002 0.541738 1.0000\n Nb Nb24 1.0 0.0035709999999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb25 1.0 0.503571 0.635551 0.676066 1.0000\n Nb Nb26 1.0 0.49642899999999995 0.364449 0.323934 1.0000\n Nb Nb27 1.0 0.996429 0.135551 0.823934 1.0000\n Nb Nb28 1.0 0.503571 0.135551 0.823934 1.0000\n Nb Nb29 1.0 0.000446 0.4411660000000001 0.879821 1.0000\n Nb Nb30 1.0 0.75 0.950528 0.9051329999999999 1.0000\n Nb Nb31 1.0 0.25 0.433158 0.695398 1.0000\n Nb Nb32 1.0 0.75 0.625654 0.502712 1.0000\n Nb Nb33 1.0 0.75 0.8709030000000003 0.458262 1.0000\n Nb Nb34 1.0 0.499554 0.9411660000000003 0.620179 1.0000\n Nb Nb35 1.0 0.75 0.066842 0.195398 1.0000\n Nb Nb36 1.0 0.996429 0.635551 0.676066 1.0000\n Ge Ge1 1.0 0.75 0.9513950000000003 0.060338 1.0000\n Ge Ge2 1.0 0.25 0.548605 0.560338 1.0000\n Ge Ge3 1.0 0.75 0.561355 0.9797499999999999 1.0000\n Ge Ge4 1.0 0.25 0.5869140000000003 0.805571 1.0000\n Ge Ge5 1.0 0.497443 0.280843 0.619306 1.0000\n Ge Ge6 1.0 0.002557 0.7808430000000002 0.880694 1.0000\n Ge Ge7 1.0 0.25 0.9386450000000003 0.47975000000000007 1.0000\n Ge Ge8 1.0 0.997443 0.719157 0.380694 1.0000\n Ge Ge9 1.0 0.502557 0.719157 0.380694 1.0000\n Ge Ge10 1.0 0.25 0.048605 0.939662 1.0000\n Ge Ge11 1.0 0.75 0.4892130000000002 0.74704 1.0000\n Ge Ge12 1.0 0.25 0.4386450000000001 0.02025 1.0000\n Ge Ge13 1.0 0.25 0.7967700000000003 0.694701 1.0000\n Ge Ge14 1.0 0.25 0.510787 0.25296 1.0000\n Ge Ge15 1.0 0.75 0.41308600000000006 0.19442899999999996 1.0000\n Ge Ge16 1.0 0.25 0.29677000000000014 0.805299 1.0000\n Ge Ge17 1.0 0.75 0.989213 0.75296 1.0000\n Ge Ge18 1.0 0.25 0.724465 0.097374 1.0000\n Ge Ge19 1.0 0.002557 0.280843 0.619306 1.0000\n Ge Ge20 1.0 0.25 0.010787 0.24704 1.0000\n Ge Ge21 1.0 0.75 0.45139500000000016 0.439662 1.0000\n Ge Ge22 1.0 0.75 0.913086 0.305571 1.0000\n Ge Ge23 1.0 0.75 0.70323 0.194701 1.0000\n Ge Ge24 1.0 0.75 0.20323000000000002 0.305299 1.0000\n Ge Ge25 1.0 0.75 0.275535 0.902626 1.0000\n Ge Ge26 1.0 0.25 0.22446500000000005 0.402626 1.0000\n Ge Ge27 1.0 0.75 0.061355 0.52025 1.0000\n Ge Ge28 1.0 0.497443 0.7808430000000002 0.880694 1.0000\n Ge Ge29 1.0 0.25 0.086914 0.694429 1.0000\n Ge Ge30 1.0 0.997443 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge31 1.0 0.502557 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge32 1.0 0.75 0.7755350000000003 0.597374 1.0000\n Os Os1 1.0 0.509 0.6732809020000001 0.3073390840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "109e5564-deee-4e01-968d-0089bf9eee1e", "mp_id": "mp-1073481", "action_prompt": "Insert a Pb atom in the line between atoms at indices 5 and 1, and the inserted atom must be 10.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Si8\n_chemical_formula_sum \"Mg4 Si8\"\n_cell_length_a 5.22863097\n_cell_length_b 5.22863097\n_cell_length_c 12.24682311\n_cell_angle_alpha 72.82107982000001\n_cell_angle_beta 72.82107982000001\n_cell_angle_gamma 39.74553267999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6090190000000001 0.6090189999999998 0.163097 1.0000\n Mg Mg2 1.0 0.957191 0.9571909999999999 0.801266 1.0000\n Mg Mg3 1.0 0.639575 0.639575 0.584783 1.0000\n Mg Mg4 1.0 0.12721899999999997 0.127219 0.372696 1.0000\n Si Si1 1.0 0.265696 0.26569599999999993 0.970597 1.0000\n Si Si2 1.0 0.33616700000000005 0.3361669999999998 0.15599999999999997 1.0000\n Si Si3 1.0 0.8671009999999998 0.8671009999999998 0.295424 1.0000\n Si Si4 1.0 0.2686060000000001 0.26860599999999984 0.723797 1.0000\n Si Si5 1.0 0.9894879999999997 0.9894879999999998 0.017325 1.0000\n Si Si6 1.0 0.6448810000000001 0.6448809999999998 0.8821969999999999 1.0000\n Si Si7 1.0 0.916084 0.916084 0.58425 1.0000\n Si Si8 1.0 0.38509900000000025 0.38509899999999986 0.448427 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Si8Pb\n_chemical_formula_sum \"Mg4 Si8 Pb1\"\n_cell_length_a 5.22863097\n_cell_length_b 5.22863097\n_cell_length_c 12.24682311\n_cell_angle_alpha 72.82107982000001\n_cell_angle_beta 72.82107982000001\n_cell_angle_gamma 39.74553267999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6090190000000001 0.6090189999999998 0.163097 1.0000\n Mg Mg2 1.0 0.957191 0.9571909999999999 0.801266 1.0000\n Mg Mg3 1.0 0.639575 0.639575 0.584783 1.0000\n Mg Mg4 1.0 0.12721899999999997 0.127219 0.372696 1.0000\n Si Si1 1.0 0.265696 0.26569599999999993 0.970597 1.0000\n Si Si2 1.0 0.33616700000000005 0.3361669999999998 0.15599999999999997 1.0000\n Si Si3 1.0 0.8671009999999998 0.8671009999999998 0.295424 1.0000\n Si Si4 1.0 0.2686060000000001 0.26860599999999984 0.723797 1.0000\n Si Si5 1.0 0.9894879999999997 0.9894879999999998 0.017325 1.0000\n Si Si6 1.0 0.6448810000000001 0.6448809999999998 0.8821969999999999 1.0000\n Si Si7 1.0 0.916084 0.916084 0.58425 1.0000\n Si Si8 1.0 0.38509900000000025 0.38509899999999986 0.448427 1.0000\n Pb Pb1 1.0 0.89198348 0.8919834799999999 0.7335130700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "169f1325-f4ce-481a-b679-f967894218aa", "mp_id": "mp-10299", "action_prompt": "Insert a Ne atom in the line between atoms at indices 19 and 16, and the inserted atom must be 3.50 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Pd2O12\n_chemical_formula_sum \"Ca8 Pd2 O12\"\n_cell_length_a 6.54188412\n_cell_length_b 6.54188412\n_cell_length_c 6.541883799999999\n_cell_angle_alpha 90.60076817\n_cell_angle_beta 90.60076817\n_cell_angle_gamma 90.60077995999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7500000000000002 0.75 0.75 1.0000\n Ca Ca3 1.0 0.7500000000000002 0.11652713 0.38347287000000013 1.0000\n Ca Ca4 1.0 0.38347287 0.75 0.11652713 1.0000\n Ca Ca5 1.0 0.11652713 0.38347287 0.75 1.0000\n Ca Ca6 1.0 0.25 0.88347287 0.6165271300000001 1.0000\n Ca Ca7 1.0 0.61652713 0.25 0.88347287 1.0000\n Ca Ca8 1.0 0.8834728700000002 0.61652713 0.25 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.57077223 0.7960236800000001 0.44567622 1.0000\n O O2 1.0 0.44567622 0.57077223 0.7960236800000002 1.0000\n O O3 1.0 0.79602368 0.44567622 0.57077223 1.0000\n O O4 1.0 0.9292277700000001 0.05432378000000001 0.70397632 1.0000\n O O5 1.0 0.7039763200000001 0.92922777 0.05432378 1.0000\n O O6 1.0 0.05432378 0.70397632 0.92922777 1.0000\n O O7 1.0 0.42922777 0.20397632000000004 0.55432378 1.0000\n O O8 1.0 0.55432378 0.42922777000000006 0.20397632 1.0000\n O O9 1.0 0.20397632 0.55432378 0.42922777 1.0000\n O O10 1.0 0.07077222999999999 0.94567622 0.29602368 1.0000\n O O11 1.0 0.9456762200000001 0.29602368 0.07077223 1.0000\n O O12 1.0 0.29602368 0.07077223 0.94567622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Pd2O12Ne\n_chemical_formula_sum \"Ca8 Pd2 O12 Ne1\"\n_cell_length_a 6.54188412\n_cell_length_b 6.54188412\n_cell_length_c 6.541883799999999\n_cell_angle_alpha 90.60076817\n_cell_angle_beta 90.60076817\n_cell_angle_gamma 90.60077995999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7500000000000002 0.75 0.75 1.0000\n Ca Ca3 1.0 0.7500000000000002 0.11652713 0.38347287000000013 1.0000\n Ca Ca4 1.0 0.38347287 0.75 0.11652713 1.0000\n Ca Ca5 1.0 0.11652713 0.38347287 0.75 1.0000\n Ca Ca6 1.0 0.25 0.88347287 0.6165271300000001 1.0000\n Ca Ca7 1.0 0.61652713 0.25 0.88347287 1.0000\n Ca Ca8 1.0 0.8834728700000002 0.61652713 0.25 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.57077223 0.7960236800000001 0.44567622 1.0000\n O O2 1.0 0.44567622 0.57077223 0.7960236800000002 1.0000\n O O3 1.0 0.79602368 0.44567622 0.57077223 1.0000\n O O4 1.0 0.9292277700000001 0.05432378000000001 0.70397632 1.0000\n O O5 1.0 0.7039763200000001 0.92922777 0.05432378 1.0000\n O O6 1.0 0.05432378 0.70397632 0.92922777 1.0000\n O O7 1.0 0.42922777 0.20397632000000004 0.55432378 1.0000\n O O8 1.0 0.55432378 0.42922777000000006 0.20397632 1.0000\n O O9 1.0 0.20397632 0.55432378 0.42922777 1.0000\n O O10 1.0 0.07077222999999999 0.94567622 0.29602368 1.0000\n O O11 1.0 0.9456762200000001 0.29602368 0.07077223 1.0000\n O O12 1.0 0.29602368 0.07077223 0.94567622 1.0000\n Ne Ne1 1.0 0.29158084264 0.48878908159999995 0.4551365416000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74814c80-4217-4b51-be81-d60e80c7a92a", "mp_id": "mp-30447", "action_prompt": "Insert a Y atom in the line between atoms at indices 24 and 17, and the inserted atom must be 4.25 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18\n_chemical_formula_sum \"Sr18 Cd8 Bi18\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18Y\n_chemical_formula_sum \"Sr18 Cd8 Bi18 Y1\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n Y Y1 1.0 0.15050014836000006 0.16214665152999996 0.6341574227599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8527857c-2ee9-4e8e-badd-df8885a9b20b", "mp_id": "mp-978968", "action_prompt": "Insert a Yb atom in the line between atoms at indices 5 and 6, and the inserted atom must be 1.65 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6O4\n_chemical_formula_sum \"Ti6 O4\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6O4Yb\n_chemical_formula_sum \"Ti6 O4 Yb1\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n Yb Yb1 1.0 0.5189972001000001 0.285899851 0.4475090169 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16ffe5c1-f559-4046-b6ea-b6eae759546a", "mp_id": "mp-627591", "action_prompt": "Insert a Hg atom in the line between atoms at indices 15 and 17, and the inserted atom must be 2.26 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8Si4S16\n_chemical_formula_sum \"Fe8 Si4 S16\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8Si4S16Hg\n_chemical_formula_sum \"Fe8 Si4 S16 Hg1\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n Hg Hg1 1.0 0.7474287840000001 0.409867296 0.586401472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef23de15-7160-42d1-a8ad-64033ed7501e", "mp_id": "mp-731799", "action_prompt": "Insert a Cr atom in the line between atoms at indices 29 and 58, and the inserted atom must be 1.93 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12C6Cl6O36\n_chemical_formula_sum \"Mg12 C6 Cl6 O36\"\n_cell_length_a 7.518464\n_cell_length_b 13.36744087\n_cell_length_c 13.44225658\n_cell_angle_alpha 116.23411858999998\n_cell_angle_beta 100.70271424\n_cell_angle_gamma 100.87069873999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6601370000000003 0.397878 0.4173139999999999 1.0000\n Mg Mg2 1.0 0.264549 0.019827999999999936 0.6020889999999999 1.0000\n Mg Mg3 1.0 0.2446959999999999 0.5817689999999999 0.9803959999999999 1.0000\n Mg Mg4 1.0 0.764665 0.600914 0.019964 1.0000\n Mg Mg5 1.0 0.15687 0.413353 0.396014 1.0000\n Mg Mg6 1.0 0.7440449999999998 0.9805389999999999 0.5811909999999999 1.0000\n Mg Mg7 1.0 0.13446199999999994 0.5953829999999999 0.25246199999999996 1.0000\n Mg Mg8 1.0 0.5400470000000004 0.658967 0.404787 1.0000\n Mg Mg9 1.0 0.8827420000000002 0.7486249999999999 0.34058199999999994 1.0000\n Mg Mg10 1.0 0.039812999999999994 0.406856 0.658123 1.0000\n Mg Mg11 1.0 0.6353180000000004 0.25386099999999995 0.595581 1.0000\n Mg Mg12 1.0 0.3828980000000002 0.343059 0.747515 1.0000\n C C1 1.0 0.864831 0.547279 0.387553 1.0000\n C C2 1.0 0.319251 0.841439 0.452908 1.0000\n C C3 1.0 0.47744900000000035 0.611945 0.158786 1.0000\n C C4 1.0 0.8191480000000002 0.4533589999999999 0.8413219999999998 1.0000\n C C5 1.0 0.363122 0.386769 0.545413 1.0000\n C C6 1.0 0.9788610000000002 0.15999600000000003 0.6131409999999999 1.0000\n Cl Cl1 1.0 0.539836 0.328951 0.147797 1.0000\n Cl Cl2 1.0 0.19506699999999993 0.8205699999999999 0.673286 1.0000\n Cl Cl3 1.0 0.38709700000000014 0.852963 0.178371 1.0000\n Cl Cl4 1.0 0.7016560000000001 0.673925 0.82197 1.0000\n Cl Cl5 1.0 0.01730099999999997 0.14174099999999992 0.333094 1.0000\n Cl Cl6 1.0 0.8767410000000001 0.1770639999999999 0.8507479999999997 1.0000\n O O1 1.0 0.540214 0.282493 0.24022599999999994 1.0000\n O O2 1.0 0.26076100000000013 0.95973 0.7193629999999999 1.0000\n O O3 1.0 0.301751 0.759887 0.040677 1.0000\n O O4 1.0 0.761268 0.719252 0.960083 1.0000\n O O5 1.0 0.029272999999999997 0.233611 0.28515 1.0000\n O O6 1.0 0.7982050000000004 0.03857300000000003 0.75772 1.0000\n O O7 1.0 0.9136800000000005 0.4569229999999999 0.3820239999999999 1.0000\n O O8 1.0 0.4581009999999999 0.92465 0.5424279999999999 1.0000\n O O9 1.0 0.5323399999999999 0.616271 0.07400599999999999 1.0000\n O O10 1.0 0.958277 0.541982 0.9256709999999998 1.0000\n O O11 1.0 0.41057399999999994 0.3788889999999999 0.4543609999999999 1.0000\n O O12 1.0 0.03298 0.074878 0.61762 1.0000\n O O13 1.0 0.712209 0.559113 0.418538 1.0000\n O O14 1.0 0.15502900000000017 0.861383 0.441142 1.0000\n O O15 1.0 0.29389399999999993 0.580606 0.13982599999999998 1.0000\n O O16 1.0 0.6542339999999998 0.44109199999999993 0.8605049999999997 1.0000\n O O17 1.0 0.21040699999999998 0.41765099999999994 0.5569549999999999 1.0000\n O O18 1.0 0.7948060000000003 0.14077299999999998 0.5817089999999999 1.0000\n O O19 1.0 0.9595110000000001 0.6187959999999999 0.36303499999999994 1.0000\n O O20 1.0 0.34139299999999995 0.7457029999999998 0.381695 1.0000\n O O21 1.0 0.5961949999999999 0.6381759999999999 0.254791 1.0000\n O O22 1.0 0.841505 0.383579 0.745372 1.0000\n O O23 1.0 0.459243 0.364349 0.617864 1.0000\n O O24 1.0 0.097135 0.256421 0.63877 1.0000\n O O25 1.0 0.280599 0.514305 0.330586 1.0000\n O O26 1.0 0.768212 0.8157579999999999 0.4825109999999999 1.0000\n O O27 1.0 0.9534060000000002 0.671048 0.185028 1.0000\n O O28 1.0 0.26762500000000017 0.4866139999999999 0.8147509999999999 1.0000\n O O29 1.0 0.7823590000000001 0.33037 0.515229 1.0000\n O O30 1.0 0.45405599999999996 0.1860859999999999 0.6718489999999999 1.0000\n O O31 1.0 0.882584 0.541448 0.128018 1.0000\n O O32 1.0 0.34140499999999996 0.5840409999999999 0.45823899999999995 1.0000\n O O33 1.0 0.7573840000000003 0.875742 0.41305499999999995 1.0000\n O O34 1.0 0.8402130000000003 0.459557 0.584992 1.0000\n O O35 1.0 0.38371100000000025 0.12828500000000004 0.543287 1.0000\n O O36 1.0 0.256056 0.414929 0.872517 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12C6Cl6O36Cr\n_chemical_formula_sum \"Mg12 C6 Cl6 O36 Cr1\"\n_cell_length_a 7.518464\n_cell_length_b 13.36744087\n_cell_length_c 13.44225658\n_cell_angle_alpha 116.23411858999998\n_cell_angle_beta 100.70271424\n_cell_angle_gamma 100.87069873999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6601370000000003 0.397878 0.4173139999999999 1.0000\n Mg Mg2 1.0 0.264549 0.019827999999999936 0.6020889999999999 1.0000\n Mg Mg3 1.0 0.2446959999999999 0.5817689999999999 0.9803959999999999 1.0000\n Mg Mg4 1.0 0.764665 0.600914 0.019964 1.0000\n Mg Mg5 1.0 0.15687 0.413353 0.396014 1.0000\n Mg Mg6 1.0 0.7440449999999998 0.9805389999999999 0.5811909999999999 1.0000\n Mg Mg7 1.0 0.13446199999999994 0.5953829999999999 0.25246199999999996 1.0000\n Mg Mg8 1.0 0.5400470000000004 0.658967 0.404787 1.0000\n Mg Mg9 1.0 0.8827420000000002 0.7486249999999999 0.34058199999999994 1.0000\n Mg Mg10 1.0 0.039812999999999994 0.406856 0.658123 1.0000\n Mg Mg11 1.0 0.6353180000000004 0.25386099999999995 0.595581 1.0000\n Mg Mg12 1.0 0.3828980000000002 0.343059 0.747515 1.0000\n C C1 1.0 0.864831 0.547279 0.387553 1.0000\n C C2 1.0 0.319251 0.841439 0.452908 1.0000\n C C3 1.0 0.47744900000000035 0.611945 0.158786 1.0000\n C C4 1.0 0.8191480000000002 0.4533589999999999 0.8413219999999998 1.0000\n C C5 1.0 0.363122 0.386769 0.545413 1.0000\n C C6 1.0 0.9788610000000002 0.15999600000000003 0.6131409999999999 1.0000\n Cl Cl1 1.0 0.539836 0.328951 0.147797 1.0000\n Cl Cl2 1.0 0.19506699999999993 0.8205699999999999 0.673286 1.0000\n Cl Cl3 1.0 0.38709700000000014 0.852963 0.178371 1.0000\n Cl Cl4 1.0 0.7016560000000001 0.673925 0.82197 1.0000\n Cl Cl5 1.0 0.01730099999999997 0.14174099999999992 0.333094 1.0000\n Cl Cl6 1.0 0.8767410000000001 0.1770639999999999 0.8507479999999997 1.0000\n O O1 1.0 0.540214 0.282493 0.24022599999999994 1.0000\n O O2 1.0 0.26076100000000013 0.95973 0.7193629999999999 1.0000\n O O3 1.0 0.301751 0.759887 0.040677 1.0000\n O O4 1.0 0.761268 0.719252 0.960083 1.0000\n O O5 1.0 0.029272999999999997 0.233611 0.28515 1.0000\n O O6 1.0 0.7982050000000004 0.03857300000000003 0.75772 1.0000\n O O7 1.0 0.9136800000000005 0.4569229999999999 0.3820239999999999 1.0000\n O O8 1.0 0.4581009999999999 0.92465 0.5424279999999999 1.0000\n O O9 1.0 0.5323399999999999 0.616271 0.07400599999999999 1.0000\n O O10 1.0 0.958277 0.541982 0.9256709999999998 1.0000\n O O11 1.0 0.41057399999999994 0.3788889999999999 0.4543609999999999 1.0000\n O O12 1.0 0.03298 0.074878 0.61762 1.0000\n O O13 1.0 0.712209 0.559113 0.418538 1.0000\n O O14 1.0 0.15502900000000017 0.861383 0.441142 1.0000\n O O15 1.0 0.29389399999999993 0.580606 0.13982599999999998 1.0000\n O O16 1.0 0.6542339999999998 0.44109199999999993 0.8605049999999997 1.0000\n O O17 1.0 0.21040699999999998 0.41765099999999994 0.5569549999999999 1.0000\n O O18 1.0 0.7948060000000003 0.14077299999999998 0.5817089999999999 1.0000\n O O19 1.0 0.9595110000000001 0.6187959999999999 0.36303499999999994 1.0000\n O O20 1.0 0.34139299999999995 0.7457029999999998 0.381695 1.0000\n O O21 1.0 0.5961949999999999 0.6381759999999999 0.254791 1.0000\n O O22 1.0 0.841505 0.383579 0.745372 1.0000\n O O23 1.0 0.459243 0.364349 0.617864 1.0000\n O O24 1.0 0.097135 0.256421 0.63877 1.0000\n O O25 1.0 0.280599 0.514305 0.330586 1.0000\n O O26 1.0 0.768212 0.8157579999999999 0.4825109999999999 1.0000\n O O27 1.0 0.9534060000000002 0.671048 0.185028 1.0000\n O O28 1.0 0.26762500000000017 0.4866139999999999 0.8147509999999999 1.0000\n O O29 1.0 0.7823590000000001 0.33037 0.515229 1.0000\n O O30 1.0 0.45405599999999996 0.1860859999999999 0.6718489999999999 1.0000\n O O31 1.0 0.882584 0.541448 0.128018 1.0000\n O O32 1.0 0.34140499999999996 0.5840409999999999 0.45823899999999995 1.0000\n O O33 1.0 0.7573840000000003 0.875742 0.41305499999999995 1.0000\n O O34 1.0 0.8402130000000003 0.459557 0.584992 1.0000\n O O35 1.0 0.38371100000000025 0.12828500000000004 0.543287 1.0000\n O O36 1.0 0.256056 0.414929 0.872517 1.0000\n Cr Cr1 1.0 0.6216305560000004 0.07679031200000001 0.6663715419999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67e5f430-4926-4e64-9c66-199af94d75f5", "mp_id": "mp-849991", "action_prompt": "Insert a Pa atom in the line between atoms at indices 58 and 24, and the inserted atom must be 6.09 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Fe12F48\n_chemical_formula_sum \"Li24 Fe12 F48\"\n_cell_length_a 7.492188\n_cell_length_b 8.78959\n_cell_length_c 17.86894667\n_cell_angle_alpha 60.89034093\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.653078 0.15464900000000026 0.9113189999999997 1.0000\n Li Li2 1.0 0.234146 0.14125400000000018 0.9123739999999997 1.0000\n Li Li3 1.0 0.830518 0.8215349999999999 0.25859899999999997 1.0000\n Li Li4 1.0 0.24776099999999993 0.8077480000000001 0.269577 1.0000\n Li Li5 1.0 0.669697 0.522291 0.576821 1.0000\n Li Li6 1.0 0.256663 0.5427690000000002 0.5729649999999996 1.0000\n Li Li7 1.0 0.756663 0.4572310000000004 0.9270349999999997 1.0000\n Li Li8 1.0 0.169697 0.47770900000000005 0.923179 1.0000\n Li Li9 1.0 0.747761 0.19225200000000006 0.2304229999999999 1.0000\n Li Li10 1.0 0.3305179999999999 0.1784650000000001 0.24140099999999992 1.0000\n Li Li11 1.0 0.734146 0.8587460000000001 0.587626 1.0000\n Li Li12 1.0 0.153078 0.845351 0.5886809999999997 1.0000\n Li Li13 1.0 0.8469219999999996 0.15464900000000015 0.4113189999999998 1.0000\n Li Li14 1.0 0.265854 0.14125400000000018 0.41237399999999985 1.0000\n Li Li15 1.0 0.669482 0.8215350000000001 0.7585989999999997 1.0000\n Li Li16 1.0 0.252239 0.8077480000000002 0.7695769999999996 1.0000\n Li Li17 1.0 0.830303 0.522291 0.07682099999999996 1.0000\n Li Li18 1.0 0.243337 0.542769 0.072965 1.0000\n Li Li19 1.0 0.7433369999999997 0.457231 0.427035 1.0000\n Li Li20 1.0 0.330303 0.47770900000000005 0.42317899999999986 1.0000\n Li Li21 1.0 0.752239 0.19225200000000034 0.7304229999999997 1.0000\n Li Li22 1.0 0.169482 0.1784650000000004 0.7414009999999996 1.0000\n Li Li23 1.0 0.765854 0.8587460000000001 0.08762599999999995 1.0000\n Li Li24 1.0 0.34692199999999995 0.8453509999999999 0.088681 1.0000\n Fe Fe1 1.0 0.956294 0.8244959999999997 0.415473 1.0000\n Fe Fe2 1.0 0.953079 0.5534500000000003 0.7347179999999996 1.0000\n Fe Fe3 1.0 0.053291 0.16240800000000002 0.08560699999999996 1.0000\n Fe Fe4 1.0 0.45307899999999984 0.4465500000000003 0.7652819999999997 1.0000\n Fe Fe5 1.0 0.553291 0.8375919999999999 0.41439299999999984 1.0000\n Fe Fe6 1.0 0.456294 0.17550399999999994 0.084527 1.0000\n Fe Fe7 1.0 0.543706 0.8244959999999998 0.9154729999999996 1.0000\n Fe Fe8 1.0 0.44670899999999986 0.16240800000000002 0.585607 1.0000\n Fe Fe9 1.0 0.546921 0.55345 0.234718 1.0000\n Fe Fe10 1.0 0.946709 0.8375919999999999 0.9143929999999997 1.0000\n Fe Fe11 1.0 0.046921 0.44655000000000006 0.265282 1.0000\n Fe Fe12 1.0 0.043706 0.17550400000000002 0.584527 1.0000\n F F1 1.0 0.553465 0.93368 0.12030899999999996 1.0000\n F F2 1.0 0.926594 0.9215230000000001 0.147705 1.0000\n F F3 1.0 0.768346 0.6213119999999998 0.46558099999999986 1.0000\n F F4 1.0 0.035371 0.7387290000000001 0.33249799999999985 1.0000\n F F5 1.0 0.4004 0.7164319999999998 0.366568 1.0000\n F F6 1.0 0.690298 0.32804599999999995 0.790507 1.0000\n F F7 1.0 0.23854 0.06408699999999999 0.03103299999999999 1.0000\n F F8 1.0 0.2902469999999998 0.3961259999999999 0.69504 1.0000\n F F9 1.0 0.466657 0.6730569999999998 0.539159 1.0000\n F F10 1.0 0.588809 0.27594500000000005 0.9691169999999997 1.0000\n F F11 1.0 0.775182 0.6103410000000004 0.6447419999999997 1.0000\n F F12 1.0 0.250958 0.04693599999999999 0.189102 1.0000\n F F13 1.0 0.275182 0.38965900000000037 0.8552579999999996 1.0000\n F F14 1.0 0.750958 0.9530640000000002 0.31089799999999984 1.0000\n F F15 1.0 0.08880899999999999 0.7240550000000004 0.5308829999999997 1.0000\n F F16 1.0 0.966657 0.3269430000000001 0.9608409999999996 1.0000\n F F17 1.0 0.790247 0.6038739999999999 0.8049599999999998 1.0000\n F F18 1.0 0.190298 0.671954 0.709493 1.0000\n F F19 1.0 0.73854 0.9359130000000001 0.46896699999999986 1.0000\n F F20 1.0 0.9003999999999996 0.28356799999999993 0.1334319999999999 1.0000\n F F21 1.0 0.535371 0.2612710000000001 0.16750199999999993 1.0000\n F F22 1.0 0.268346 0.378688 0.03441899999999998 1.0000\n F F23 1.0 0.426594 0.07847700000000002 0.352295 1.0000\n F F24 1.0 0.053465 0.06632 0.379691 1.0000\n F F25 1.0 0.946535 0.93368 0.620309 1.0000\n F F26 1.0 0.573406 0.9215229999999996 0.647705 1.0000\n F F27 1.0 0.731654 0.621312 0.9655809999999997 1.0000\n F F28 1.0 0.464629 0.7387290000000001 0.8324979999999996 1.0000\n F F29 1.0 0.0996 0.7164320000000001 0.8665679999999998 1.0000\n F F30 1.0 0.26146 0.06408699999999999 0.531033 1.0000\n F F31 1.0 0.809702 0.328046 0.290507 1.0000\n F F32 1.0 0.20975299999999994 0.3961259999999999 0.1950399999999999 1.0000\n F F33 1.0 0.033343 0.6730569999999998 0.039159 1.0000\n F F34 1.0 0.911191 0.27594500000000005 0.46911699999999984 1.0000\n F F35 1.0 0.24904199999999993 0.04693600000000004 0.689102 1.0000\n F F36 1.0 0.724818 0.610341 0.144742 1.0000\n F F37 1.0 0.749042 0.953064 0.810898 1.0000\n F F38 1.0 0.224818 0.3896589999999999 0.355258 1.0000\n F F39 1.0 0.41119099999999986 0.724055 0.030883 1.0000\n F F40 1.0 0.533343 0.32694299999999993 0.460841 1.0000\n F F41 1.0 0.7097529999999996 0.6038739999999999 0.30496 1.0000\n F F42 1.0 0.7614599999999999 0.9359129999999999 0.968967 1.0000\n F F43 1.0 0.309702 0.6719540000000002 0.20949299999999993 1.0000\n F F44 1.0 0.5996 0.2835679999999999 0.633432 1.0000\n F F45 1.0 0.964629 0.26127100000000036 0.6675019999999997 1.0000\n F F46 1.0 0.231654 0.37868800000000036 0.5344189999999996 1.0000\n F F47 1.0 0.073406 0.07847700000000007 0.8522949999999999 1.0000\n F F48 1.0 0.446535 0.06632000000000021 0.8796909999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Fe12F48Pa\n_chemical_formula_sum \"Li24 Fe12 F48 Pa1\"\n_cell_length_a 7.492188\n_cell_length_b 8.78959\n_cell_length_c 17.86894667\n_cell_angle_alpha 60.89034093\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.653078 0.15464900000000026 0.9113189999999997 1.0000\n Li Li2 1.0 0.234146 0.14125400000000018 0.9123739999999997 1.0000\n Li Li3 1.0 0.830518 0.8215349999999999 0.25859899999999997 1.0000\n Li Li4 1.0 0.24776099999999993 0.8077480000000001 0.269577 1.0000\n Li Li5 1.0 0.669697 0.522291 0.576821 1.0000\n Li Li6 1.0 0.256663 0.5427690000000002 0.5729649999999996 1.0000\n Li Li7 1.0 0.756663 0.4572310000000004 0.9270349999999997 1.0000\n Li Li8 1.0 0.169697 0.47770900000000005 0.923179 1.0000\n Li Li9 1.0 0.747761 0.19225200000000006 0.2304229999999999 1.0000\n Li Li10 1.0 0.3305179999999999 0.1784650000000001 0.24140099999999992 1.0000\n Li Li11 1.0 0.734146 0.8587460000000001 0.587626 1.0000\n Li Li12 1.0 0.153078 0.845351 0.5886809999999997 1.0000\n Li Li13 1.0 0.8469219999999996 0.15464900000000015 0.4113189999999998 1.0000\n Li Li14 1.0 0.265854 0.14125400000000018 0.41237399999999985 1.0000\n Li Li15 1.0 0.669482 0.8215350000000001 0.7585989999999997 1.0000\n Li Li16 1.0 0.252239 0.8077480000000002 0.7695769999999996 1.0000\n Li Li17 1.0 0.830303 0.522291 0.07682099999999996 1.0000\n Li Li18 1.0 0.243337 0.542769 0.072965 1.0000\n Li Li19 1.0 0.7433369999999997 0.457231 0.427035 1.0000\n Li Li20 1.0 0.330303 0.47770900000000005 0.42317899999999986 1.0000\n Li Li21 1.0 0.752239 0.19225200000000034 0.7304229999999997 1.0000\n Li Li22 1.0 0.169482 0.1784650000000004 0.7414009999999996 1.0000\n Li Li23 1.0 0.765854 0.8587460000000001 0.08762599999999995 1.0000\n Li Li24 1.0 0.34692199999999995 0.8453509999999999 0.088681 1.0000\n Fe Fe1 1.0 0.956294 0.8244959999999997 0.415473 1.0000\n Fe Fe2 1.0 0.953079 0.5534500000000003 0.7347179999999996 1.0000\n Fe Fe3 1.0 0.053291 0.16240800000000002 0.08560699999999996 1.0000\n Fe Fe4 1.0 0.45307899999999984 0.4465500000000003 0.7652819999999997 1.0000\n Fe Fe5 1.0 0.553291 0.8375919999999999 0.41439299999999984 1.0000\n Fe Fe6 1.0 0.456294 0.17550399999999994 0.084527 1.0000\n Fe Fe7 1.0 0.543706 0.8244959999999998 0.9154729999999996 1.0000\n Fe Fe8 1.0 0.44670899999999986 0.16240800000000002 0.585607 1.0000\n Fe Fe9 1.0 0.546921 0.55345 0.234718 1.0000\n Fe Fe10 1.0 0.946709 0.8375919999999999 0.9143929999999997 1.0000\n Fe Fe11 1.0 0.046921 0.44655000000000006 0.265282 1.0000\n Fe Fe12 1.0 0.043706 0.17550400000000002 0.584527 1.0000\n F F1 1.0 0.553465 0.93368 0.12030899999999996 1.0000\n F F2 1.0 0.926594 0.9215230000000001 0.147705 1.0000\n F F3 1.0 0.768346 0.6213119999999998 0.46558099999999986 1.0000\n F F4 1.0 0.035371 0.7387290000000001 0.33249799999999985 1.0000\n F F5 1.0 0.4004 0.7164319999999998 0.366568 1.0000\n F F6 1.0 0.690298 0.32804599999999995 0.790507 1.0000\n F F7 1.0 0.23854 0.06408699999999999 0.03103299999999999 1.0000\n F F8 1.0 0.2902469999999998 0.3961259999999999 0.69504 1.0000\n F F9 1.0 0.466657 0.6730569999999998 0.539159 1.0000\n F F10 1.0 0.588809 0.27594500000000005 0.9691169999999997 1.0000\n F F11 1.0 0.775182 0.6103410000000004 0.6447419999999997 1.0000\n F F12 1.0 0.250958 0.04693599999999999 0.189102 1.0000\n F F13 1.0 0.275182 0.38965900000000037 0.8552579999999996 1.0000\n F F14 1.0 0.750958 0.9530640000000002 0.31089799999999984 1.0000\n F F15 1.0 0.08880899999999999 0.7240550000000004 0.5308829999999997 1.0000\n F F16 1.0 0.966657 0.3269430000000001 0.9608409999999996 1.0000\n F F17 1.0 0.790247 0.6038739999999999 0.8049599999999998 1.0000\n F F18 1.0 0.190298 0.671954 0.709493 1.0000\n F F19 1.0 0.73854 0.9359130000000001 0.46896699999999986 1.0000\n F F20 1.0 0.9003999999999996 0.28356799999999993 0.1334319999999999 1.0000\n F F21 1.0 0.535371 0.2612710000000001 0.16750199999999993 1.0000\n F F22 1.0 0.268346 0.378688 0.03441899999999998 1.0000\n F F23 1.0 0.426594 0.07847700000000002 0.352295 1.0000\n F F24 1.0 0.053465 0.06632 0.379691 1.0000\n F F25 1.0 0.946535 0.93368 0.620309 1.0000\n F F26 1.0 0.573406 0.9215229999999996 0.647705 1.0000\n F F27 1.0 0.731654 0.621312 0.9655809999999997 1.0000\n F F28 1.0 0.464629 0.7387290000000001 0.8324979999999996 1.0000\n F F29 1.0 0.0996 0.7164320000000001 0.8665679999999998 1.0000\n F F30 1.0 0.26146 0.06408699999999999 0.531033 1.0000\n F F31 1.0 0.809702 0.328046 0.290507 1.0000\n F F32 1.0 0.20975299999999994 0.3961259999999999 0.1950399999999999 1.0000\n F F33 1.0 0.033343 0.6730569999999998 0.039159 1.0000\n F F34 1.0 0.911191 0.27594500000000005 0.46911699999999984 1.0000\n F F35 1.0 0.24904199999999993 0.04693600000000004 0.689102 1.0000\n F F36 1.0 0.724818 0.610341 0.144742 1.0000\n F F37 1.0 0.749042 0.953064 0.810898 1.0000\n F F38 1.0 0.224818 0.3896589999999999 0.355258 1.0000\n F F39 1.0 0.41119099999999986 0.724055 0.030883 1.0000\n F F40 1.0 0.533343 0.32694299999999993 0.460841 1.0000\n F F41 1.0 0.7097529999999996 0.6038739999999999 0.30496 1.0000\n F F42 1.0 0.7614599999999999 0.9359129999999999 0.968967 1.0000\n F F43 1.0 0.309702 0.6719540000000002 0.20949299999999993 1.0000\n F F44 1.0 0.5996 0.2835679999999999 0.633432 1.0000\n F F45 1.0 0.964629 0.26127100000000036 0.6675019999999997 1.0000\n F F46 1.0 0.231654 0.37868800000000036 0.5344189999999996 1.0000\n F F47 1.0 0.073406 0.07847700000000007 0.8522949999999999 1.0000\n F F48 1.0 0.446535 0.06632000000000021 0.8796909999999999 1.0000\n Pa Pa1 1.0 0.8201611 0.6327691169999998 0.399236254 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e13bc7f-02fa-4eca-8ccf-f0165c993b29", "mp_id": "mp-551407", "action_prompt": "Insert a Lu atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.13 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2Se2O8\n_chemical_formula_sum \"Co2 Se2 O8\"\n_cell_length_a 4.89393738\n_cell_length_b 4.89395285\n_cell_length_c 6.5247723\n_cell_angle_alpha 90.00732374000002\n_cell_angle_beta 90.00334287\n_cell_angle_gamma 112.29997095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Se Se1 1.0 0.6498312100000001 0.35009326 0.25006389 1.0000\n Se Se2 1.0 0.3501687900000001 0.6499067400000003 0.74993611 1.0000\n O O1 1.0 0.75808706 0.24191606 0.46321537 1.0000\n O O2 1.0 0.2419129400000001 0.7580839400000002 0.53678463 1.0000\n O O3 1.0 0.22252081000000004 0.27887434 0.74993457 1.0000\n O O4 1.0 0.7774791900000002 0.7211256600000002 0.25006543 1.0000\n O O5 1.0 0.75810432 0.24196387 0.03688689 1.0000\n O O6 1.0 0.24189568000000006 0.7580361300000001 0.9631131100000001 1.0000\n O O7 1.0 0.72125078 0.77782104 0.74997927 1.0000\n O O8 1.0 0.27874922 0.22217896000000004 0.25002073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2Se2O8Lu\n_chemical_formula_sum \"Co2 Se2 O8 Lu1\"\n_cell_length_a 4.89393738\n_cell_length_b 4.89395285\n_cell_length_c 6.5247723\n_cell_angle_alpha 90.00732374000002\n_cell_angle_beta 90.00334287\n_cell_angle_gamma 112.29997095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Se Se1 1.0 0.6498312100000001 0.35009326 0.25006389 1.0000\n Se Se2 1.0 0.3501687900000001 0.6499067400000003 0.74993611 1.0000\n O O1 1.0 0.75808706 0.24191606 0.46321537 1.0000\n O O2 1.0 0.2419129400000001 0.7580839400000002 0.53678463 1.0000\n O O3 1.0 0.22252081000000004 0.27887434 0.74993457 1.0000\n O O4 1.0 0.7774791900000002 0.7211256600000002 0.25006543 1.0000\n O O5 1.0 0.75810432 0.24196387 0.03688689 1.0000\n O O6 1.0 0.24189568000000006 0.7580361300000001 0.9631131100000001 1.0000\n O O7 1.0 0.72125078 0.77782104 0.74997927 1.0000\n O O8 1.0 0.27874922 0.22217896000000004 0.25002073 1.0000\n Lu Lu1 1.0 0.0 0.0 0.32699999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8759e69-e18a-471d-9623-8ab0979c22f3", "mp_id": "mp-2526683", "action_prompt": "Insert a Db atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.35 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural W7O21\n_chemical_formula_sum \"W7 O21\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n", "output": "data_image0\n_chemical_formula_structural W7O21Db\n_chemical_formula_sum \"W7 O21 Db1\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n Db Db1 1.0 0.35537768145999993 0.7119044194 0.71014269333 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "030111d6-9713-4865-afdc-af478251f2e6", "mp_id": "mp-757606", "action_prompt": "Insert a Sr atom in the line between atoms at indices 24 and 25, and the inserted atom must be 3.33 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Sr\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Sr1\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n Sr Sr1 1.0 0.6850035680000002 0.526702278 0.5713382459999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e9bf32b-aed9-418d-bad8-909134c637ba", "mp_id": "mp-1229206", "action_prompt": "Insert a Sr atom in the line between atoms at indices 58 and 17, and the inserted atom must be 6.04 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaFe24O38\n_chemical_formula_sum \"Ba1 Ca1 Fe24 O38\"\n_cell_length_a 6.00964236\n_cell_length_b 6.009527\n_cell_length_c 23.330949\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.00011525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666625 0.666639 0.75 1.0000\n Ca Ca1 1.0 0.333425 0.333793 0.25 1.0000\n Fe Fe1 1.0 0.16843900000000003 0.663334 0.38861199999999996 1.0000\n Fe Fe2 1.0 0.663466 0.168244 0.388617 1.0000\n Fe Fe3 1.0 0.168364 0.168329 0.38862100000000005 1.0000\n Fe Fe4 1.0 0.8318240000000001 0.33607200000000004 0.607401 1.0000\n Fe Fe5 1.0 0.33591499999999996 0.832012 0.607402 1.0000\n Fe Fe6 1.0 0.831906 0.83194 0.607397 1.0000\n Fe Fe7 1.0 0.8318240000000001 0.33607200000000004 0.892599 1.0000\n Fe Fe8 1.0 0.33591499999999996 0.832012 0.8925979999999999 1.0000\n Fe Fe9 1.0 0.831906 0.83194 0.892603 1.0000\n Fe Fe10 1.0 0.16843900000000003 0.663334 0.111388 1.0000\n Fe Fe11 1.0 0.663466 0.168244 0.11138299999999998 1.0000\n Fe Fe12 1.0 0.168364 0.168329 0.111379 1.0000\n Fe Fe13 1.0 0.3332809999999999 0.3333650000000001 0.52621 1.0000\n Fe Fe14 1.0 0.6667440000000001 0.666662 0.470303 1.0000\n Fe Fe15 1.0 0.6667440000000001 0.666662 0.029696999999999998 1.0000\n Fe Fe16 1.0 0.3332809999999999 0.3333650000000001 0.9737900000000002 1.0000\n Fe Fe17 1.0 4.600000000000001e-05 2.3e-05 0.497708 1.0000\n Fe Fe18 1.0 4.600000000000001e-05 2.3e-05 0.002292 1.0000\n Fe Fe19 1.0 0.333256 0.333313 0.689949 1.0000\n Fe Fe20 1.0 0.666752 0.6666780000000001 0.308246 1.0000\n Fe Fe21 1.0 0.666752 0.6666780000000001 0.19175400000000004 1.0000\n Fe Fe22 1.0 0.333256 0.333313 0.810051 1.0000\n Fe Fe23 1.0 0.99994 0.9999630000000002 0.75 1.0000\n Fe Fe24 1.0 4.7e-05 4e-06 0.25 1.0000\n O O1 1.0 0.5037430000000002 0.9923360000000001 0.648632 1.0000\n O O2 1.0 0.99222 0.503813 0.648628 1.0000\n O O3 1.0 0.5037100000000001 0.503866 0.648634 1.0000\n O O4 1.0 0.491986 0.016115 0.34606 1.0000\n O O5 1.0 0.016371999999999963 0.49186000000000013 0.3460309999999999 1.0000\n O O6 1.0 0.4919350000000001 0.491741 0.346011 1.0000\n O O7 1.0 0.491986 0.016115 0.15394 1.0000\n O O8 1.0 0.016371999999999963 0.49186000000000013 0.153969 1.0000\n O O9 1.0 0.4919350000000001 0.491741 0.153989 1.0000\n O O10 1.0 0.5037430000000002 0.9923360000000001 0.851368 1.0000\n O O11 1.0 0.99222 0.503813 0.851372 1.0000\n O O12 1.0 0.5037100000000001 0.503866 0.851366 1.0000\n O O13 1.0 0.9998920000000001 0.0 0.650822 1.0000\n O O14 1.0 9.499999999996435e-05 0.9999970000000001 0.346426 1.0000\n O O15 1.0 9.499999999996435e-05 0.9999970000000001 0.153574 1.0000\n O O16 1.0 0.9998920000000001 0.0 0.8491779999999999 1.0000\n O O17 1.0 0.18266600000000002 0.6343920000000001 0.75 1.0000\n O O18 1.0 0.6343899999999999 0.18276300000000004 0.75 1.0000\n O O19 1.0 0.182766 0.182712 0.75 1.0000\n O O20 1.0 0.8173390000000001 0.365673 0.25 1.0000\n O O21 1.0 0.36557700000000004 0.817161 0.25 1.0000\n O O22 1.0 0.8172760000000001 0.8174930000000001 0.25 1.0000\n O O23 1.0 0.3333999999999999 0.333331 0.443062 1.0000\n O O24 1.0 0.666578 0.6666720000000002 0.55353 1.0000\n O O25 1.0 0.666578 0.6666720000000002 0.94647 1.0000\n O O26 1.0 0.3333999999999999 0.333331 0.056938 1.0000\n O O27 1.0 0.15489600000000012 0.690069 0.550946 1.0000\n O O28 1.0 0.690009 0.15495800000000004 0.550939 1.0000\n O O29 1.0 0.154915 0.15499300000000002 0.55095 1.0000\n O O30 1.0 0.8442449999999999 0.31162500000000004 0.444714 1.0000\n O O31 1.0 0.3116819999999999 0.8441660000000002 0.444723 1.0000\n O O32 1.0 0.844303 0.8441930000000001 0.444717 1.0000\n O O33 1.0 0.8442449999999999 0.31162500000000004 0.055285999999999995 1.0000\n O O34 1.0 0.3116819999999999 0.8441660000000002 0.055277 1.0000\n O O35 1.0 0.844303 0.8441930000000001 0.055283 1.0000\n O O36 1.0 0.15489600000000012 0.690069 0.949054 1.0000\n O O37 1.0 0.690009 0.15495800000000004 0.949061 1.0000\n O O38 1.0 0.154915 0.15499300000000002 0.94905 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaFe24O38Sr\n_chemical_formula_sum \"Ba1 Ca1 Fe24 O38 Sr1\"\n_cell_length_a 6.00964236\n_cell_length_b 6.009527\n_cell_length_c 23.330949\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.00011525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666625 0.666639 0.75 1.0000\n Ca Ca1 1.0 0.333425 0.333793 0.25 1.0000\n Fe Fe1 1.0 0.16843900000000003 0.663334 0.38861199999999996 1.0000\n Fe Fe2 1.0 0.663466 0.168244 0.388617 1.0000\n Fe Fe3 1.0 0.168364 0.168329 0.38862100000000005 1.0000\n Fe Fe4 1.0 0.8318240000000001 0.33607200000000004 0.607401 1.0000\n Fe Fe5 1.0 0.33591499999999996 0.832012 0.607402 1.0000\n Fe Fe6 1.0 0.831906 0.83194 0.607397 1.0000\n Fe Fe7 1.0 0.8318240000000001 0.33607200000000004 0.892599 1.0000\n Fe Fe8 1.0 0.33591499999999996 0.832012 0.8925979999999999 1.0000\n Fe Fe9 1.0 0.831906 0.83194 0.892603 1.0000\n Fe Fe10 1.0 0.16843900000000003 0.663334 0.111388 1.0000\n Fe Fe11 1.0 0.663466 0.168244 0.11138299999999998 1.0000\n Fe Fe12 1.0 0.168364 0.168329 0.111379 1.0000\n Fe Fe13 1.0 0.3332809999999999 0.3333650000000001 0.52621 1.0000\n Fe Fe14 1.0 0.6667440000000001 0.666662 0.470303 1.0000\n Fe Fe15 1.0 0.6667440000000001 0.666662 0.029696999999999998 1.0000\n Fe Fe16 1.0 0.3332809999999999 0.3333650000000001 0.9737900000000002 1.0000\n Fe Fe17 1.0 4.600000000000001e-05 2.3e-05 0.497708 1.0000\n Fe Fe18 1.0 4.600000000000001e-05 2.3e-05 0.002292 1.0000\n Fe Fe19 1.0 0.333256 0.333313 0.689949 1.0000\n Fe Fe20 1.0 0.666752 0.6666780000000001 0.308246 1.0000\n Fe Fe21 1.0 0.666752 0.6666780000000001 0.19175400000000004 1.0000\n Fe Fe22 1.0 0.333256 0.333313 0.810051 1.0000\n Fe Fe23 1.0 0.99994 0.9999630000000002 0.75 1.0000\n Fe Fe24 1.0 4.7e-05 4e-06 0.25 1.0000\n O O1 1.0 0.5037430000000002 0.9923360000000001 0.648632 1.0000\n O O2 1.0 0.99222 0.503813 0.648628 1.0000\n O O3 1.0 0.5037100000000001 0.503866 0.648634 1.0000\n O O4 1.0 0.491986 0.016115 0.34606 1.0000\n O O5 1.0 0.016371999999999963 0.49186000000000013 0.3460309999999999 1.0000\n O O6 1.0 0.4919350000000001 0.491741 0.346011 1.0000\n O O7 1.0 0.491986 0.016115 0.15394 1.0000\n O O8 1.0 0.016371999999999963 0.49186000000000013 0.153969 1.0000\n O O9 1.0 0.4919350000000001 0.491741 0.153989 1.0000\n O O10 1.0 0.5037430000000002 0.9923360000000001 0.851368 1.0000\n O O11 1.0 0.99222 0.503813 0.851372 1.0000\n O O12 1.0 0.5037100000000001 0.503866 0.851366 1.0000\n O O13 1.0 0.9998920000000001 0.0 0.650822 1.0000\n O O14 1.0 9.499999999996435e-05 0.9999970000000001 0.346426 1.0000\n O O15 1.0 9.499999999996435e-05 0.9999970000000001 0.153574 1.0000\n O O16 1.0 0.9998920000000001 0.0 0.8491779999999999 1.0000\n O O17 1.0 0.18266600000000002 0.6343920000000001 0.75 1.0000\n O O18 1.0 0.6343899999999999 0.18276300000000004 0.75 1.0000\n O O19 1.0 0.182766 0.182712 0.75 1.0000\n O O20 1.0 0.8173390000000001 0.365673 0.25 1.0000\n O O21 1.0 0.36557700000000004 0.817161 0.25 1.0000\n O O22 1.0 0.8172760000000001 0.8174930000000001 0.25 1.0000\n O O23 1.0 0.3333999999999999 0.333331 0.443062 1.0000\n O O24 1.0 0.666578 0.6666720000000002 0.55353 1.0000\n O O25 1.0 0.666578 0.6666720000000002 0.94647 1.0000\n O O26 1.0 0.3333999999999999 0.333331 0.056938 1.0000\n O O27 1.0 0.15489600000000012 0.690069 0.550946 1.0000\n O O28 1.0 0.690009 0.15495800000000004 0.550939 1.0000\n O O29 1.0 0.154915 0.15499300000000002 0.55095 1.0000\n O O30 1.0 0.8442449999999999 0.31162500000000004 0.444714 1.0000\n O O31 1.0 0.3116819999999999 0.8441660000000002 0.444723 1.0000\n O O32 1.0 0.844303 0.8441930000000001 0.444717 1.0000\n O O33 1.0 0.8442449999999999 0.31162500000000004 0.055285999999999995 1.0000\n O O34 1.0 0.3116819999999999 0.8441660000000002 0.055277 1.0000\n O O35 1.0 0.844303 0.8441930000000001 0.055283 1.0000\n O O36 1.0 0.15489600000000012 0.690069 0.949054 1.0000\n O O37 1.0 0.690009 0.15495800000000004 0.949061 1.0000\n O O38 1.0 0.154915 0.15499300000000002 0.94905 1.0000\n Sr Sr1 1.0 0.7016860439999998 0.31769046000000006 0.31154861600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa1ec708-f65b-46d4-a42b-e4a355161dbd", "mp_id": "mp-568693", "action_prompt": "Insert a Au atom in the line between atoms at indices 18 and 11, and the inserted atom must be 5.81 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Al18Ni6\n_chemical_formula_sum \"Gd2 Al18 Ni6\"\n_cell_length_a 10.01121256\n_cell_length_b 10.01121256\n_cell_length_c 10.01121108\n_cell_angle_alpha 42.44124238\n_cell_angle_beta 42.44124238\n_cell_angle_gamma 42.44124581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.16685697999999996 0.16685697999999996 0.16685698000000002 1.0000\n Gd Gd2 1.0 0.8331430199999996 0.8331430200000004 0.83314302 1.0000\n Al Al1 1.0 0.05185632999999999 0.05185633 0.051856330000000006 1.0000\n Al Al2 1.0 0.7075529399999998 0.5000000000000002 0.29244706 1.0000\n Al Al3 1.0 0.6658719999999999 0.33412800000000015 0.0 1.0000\n Al Al4 1.0 0.10303462999999972 0.43188918000000015 0.7608538900000001 1.0000\n Al Al5 1.0 0.4318891799999999 0.7608538900000001 0.10303463 1.0000\n Al Al6 1.0 0.38680285 0.38680285 0.38680285 1.0000\n Al Al7 1.0 0.334128 0.0 0.665872 1.0000\n Al Al8 1.0 0.61319715 0.6131971500000001 0.61319715 1.0000\n Al Al9 1.0 0.23914611 0.56811082 0.89696537 1.0000\n Al Al10 1.0 0.5681108199999998 0.8969653700000003 0.23914611 1.0000\n Al Al11 1.0 0.5 0.2924470599999999 0.7075529400000001 1.0000\n Al Al12 1.0 0.7608538899999998 0.10303463 0.43188918000000004 1.0000\n Al Al13 1.0 0.9481436699999998 0.94814367 0.94814367 1.0000\n Al Al14 1.0 0.29244705999999987 0.7075529400000004 0.49999999999999994 1.0000\n Al Al15 1.0 8.871836596985862e-17 0.6658720000000001 0.334128 1.0000\n Al Al16 1.0 0.7181248300000003 0.71812483 0.71812483 1.0000\n Al Al17 1.0 0.28187516999999995 0.28187517 0.28187517 1.0000\n Al Al18 1.0 0.8969653699999998 0.23914611000000013 0.56811082 1.0000\n Ni Ni1 1.0 0.24258072000000028 0.92152772 0.58202831 1.0000\n Ni Ni2 1.0 0.9215277199999996 0.5820283100000003 0.24258072000000003 1.0000\n Ni Ni3 1.0 0.7574192800000003 0.41797169 0.07847228 1.0000\n Ni Ni4 1.0 0.07847227999999967 0.7574192800000004 0.41797169 1.0000\n Ni Ni5 1.0 0.41797169 0.07847228000000003 0.75741928 1.0000\n Ni Ni6 1.0 0.5820283100000001 0.24258072000000003 0.92152772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Al18Ni6Au\n_chemical_formula_sum \"Gd2 Al18 Ni6 Au1\"\n_cell_length_a 10.01121256\n_cell_length_b 10.01121256\n_cell_length_c 10.01121108\n_cell_angle_alpha 42.44124238\n_cell_angle_beta 42.44124238\n_cell_angle_gamma 42.44124581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.16685697999999996 0.16685697999999996 0.16685698000000002 1.0000\n Gd Gd2 1.0 0.8331430199999996 0.8331430200000004 0.83314302 1.0000\n Al Al1 1.0 0.05185632999999999 0.05185633 0.051856330000000006 1.0000\n Al Al2 1.0 0.7075529399999998 0.5000000000000002 0.29244706 1.0000\n Al Al3 1.0 0.6658719999999999 0.33412800000000015 0.0 1.0000\n Al Al4 1.0 0.10303462999999972 0.43188918000000015 0.7608538900000001 1.0000\n Al Al5 1.0 0.4318891799999999 0.7608538900000001 0.10303463 1.0000\n Al Al6 1.0 0.38680285 0.38680285 0.38680285 1.0000\n Al Al7 1.0 0.334128 0.0 0.665872 1.0000\n Al Al8 1.0 0.61319715 0.6131971500000001 0.61319715 1.0000\n Al Al9 1.0 0.23914611 0.56811082 0.89696537 1.0000\n Al Al10 1.0 0.5681108199999998 0.8969653700000003 0.23914611 1.0000\n Al Al11 1.0 0.5 0.2924470599999999 0.7075529400000001 1.0000\n Al Al12 1.0 0.7608538899999998 0.10303463 0.43188918000000004 1.0000\n Al Al13 1.0 0.9481436699999998 0.94814367 0.94814367 1.0000\n Al Al14 1.0 0.29244705999999987 0.7075529400000004 0.49999999999999994 1.0000\n Al Al15 1.0 8.871836596985862e-17 0.6658720000000001 0.334128 1.0000\n Al Al16 1.0 0.7181248300000003 0.71812483 0.71812483 1.0000\n Al Al17 1.0 0.28187516999999995 0.28187517 0.28187517 1.0000\n Al Al18 1.0 0.8969653699999998 0.23914611000000013 0.56811082 1.0000\n Ni Ni1 1.0 0.24258072000000028 0.92152772 0.58202831 1.0000\n Ni Ni2 1.0 0.9215277199999996 0.5820283100000003 0.24258072000000003 1.0000\n Ni Ni3 1.0 0.7574192800000003 0.41797169 0.07847228 1.0000\n Ni Ni4 1.0 0.07847227999999967 0.7574192800000004 0.41797169 1.0000\n Ni Ni5 1.0 0.41797169 0.07847228000000003 0.75741928 1.0000\n Ni Ni6 1.0 0.5820283100000001 0.24258072000000003 0.92152772 1.0000\n Au Au1 1.0 0.48567495279999984 0.7198193924000003 0.25145207928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8442681c-2eab-4b38-b446-a0b78ead4814", "mp_id": "mp-1516887", "action_prompt": "Insert a Rf atom in the line between atoms at indices 9 and 2, and the inserted atom must be 2.51 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2NiWO6\n_chemical_formula_sum \"Eu2 Ni1 W1 O6\"\n_cell_length_a 5.64240589\n_cell_length_b 5.64240589\n_cell_length_c 5.64240589\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.7441641099999999 0.25583589 0.25583589 1.0000\n O O2 1.0 0.25583589 0.74416411 0.74416411 1.0000\n O O3 1.0 0.7441641099999999 0.25583589 0.74416411 1.0000\n O O4 1.0 0.25583589 0.74416411 0.25583589 1.0000\n O O5 1.0 0.7441641099999999 0.74416411 0.25583589 1.0000\n O O6 1.0 0.25583589 0.25583589 0.74416411 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2NiWO6Rf\n_chemical_formula_sum \"Eu2 Ni1 W1 O6 Rf1\"\n_cell_length_a 5.64240589\n_cell_length_b 5.64240589\n_cell_length_c 5.64240589\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.7441641099999999 0.25583589 0.25583589 1.0000\n O O2 1.0 0.25583589 0.74416411 0.74416411 1.0000\n O O3 1.0 0.7441641099999999 0.25583589 0.74416411 1.0000\n O O4 1.0 0.25583589 0.74416411 0.25583589 1.0000\n O O5 1.0 0.7441641099999999 0.74416411 0.25583589 1.0000\n O O6 1.0 0.25583589 0.25583589 0.74416411 1.0000\n Rf Rf1 1.0 0.14889648797999996 0.14889648798000002 0.43310351202 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d701d53c-0b9e-4e66-bb23-f1c4827ecb6c", "mp_id": "mp-24473", "action_prompt": "Insert a Cr atom in the line between atoms at indices 19 and 16, and the inserted atom must be 6.84 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4P4H16N4O16\n_chemical_formula_sum \"Be4 P4 H16 N4 O16\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4P4H16N4O16Cr\n_chemical_formula_sum \"Be4 P4 H16 N4 O16 Cr1\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n Cr Cr1 1.0 0.16034872224000005 0.775991246 0.5176512262400002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a1e8c52-5be3-4149-a551-3ac2327c39c9", "mp_id": "mp-1040902", "action_prompt": "Insert a Nd atom in the line between atoms at indices 36 and 28, and the inserted atom must be 11.33 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32\n_chemical_formula_sum \"Mg4 Cr8 P8 O32\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32Nd\n_chemical_formula_sum \"Mg4 Cr8 P8 O32 Nd1\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n Nd Nd1 1.0 0.3399173400000003 0.847158412 0.115852952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49e49b8c-2086-41f8-9cd5-5c67f3f156f1", "mp_id": "mp-1028063", "action_prompt": "Insert a Dy atom in the line between atoms at indices 5 and 15, and the inserted atom must be 1.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnGa\n_chemical_formula_sum \"Mg14 Mn1 Ga1\"\n_cell_length_a 6.24922299\n_cell_length_b 6.2492225\n_cell_length_c 10.26103103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000262\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16711440000000005 0.8335566999999999 0.125 1.0000\n Mg Mg2 1.0 0.16602453 0.83301177 0.625 1.0000\n Mg Mg3 1.0 0.6664432999999998 0.3328856 0.125 1.0000\n Mg Mg4 1.0 0.66698823 0.33397547 0.625 1.0000\n Mg Mg5 1.0 0.6664432999999998 0.8335566999999999 0.125 1.0000\n Mg Mg6 1.0 0.66698823 0.83301177 0.625 1.0000\n Mg Mg7 1.0 0.33045976 0.16954024 0.37365742 1.0000\n Mg Mg8 1.0 0.33045976 0.16954024 0.8763425800000001 1.0000\n Mg Mg9 1.0 0.33045976 0.66092052 0.37365742 1.0000\n Mg Mg10 1.0 0.33045976 0.66092052 0.8763425800000001 1.0000\n Mg Mg11 1.0 0.83907948 0.16954024 0.37365742 1.0000\n Mg Mg12 1.0 0.83907948 0.16954024 0.8763425800000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37436601 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8756339900000001 1.0000\n Mn Mn1 1.0 0.166667 0.333333 0.125 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnGaDy\n_chemical_formula_sum \"Mg14 Mn1 Ga1 Dy1\"\n_cell_length_a 6.24922299\n_cell_length_b 6.2492225\n_cell_length_c 10.26103103\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000262\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16711440000000005 0.8335566999999999 0.125 1.0000\n Mg Mg2 1.0 0.16602453 0.83301177 0.625 1.0000\n Mg Mg3 1.0 0.6664432999999998 0.3328856 0.125 1.0000\n Mg Mg4 1.0 0.66698823 0.33397547 0.625 1.0000\n Mg Mg5 1.0 0.6664432999999998 0.8335566999999999 0.125 1.0000\n Mg Mg6 1.0 0.66698823 0.83301177 0.625 1.0000\n Mg Mg7 1.0 0.33045976 0.16954024 0.37365742 1.0000\n Mg Mg8 1.0 0.33045976 0.16954024 0.8763425800000001 1.0000\n Mg Mg9 1.0 0.33045976 0.66092052 0.37365742 1.0000\n Mg Mg10 1.0 0.33045976 0.66092052 0.8763425800000001 1.0000\n Mg Mg11 1.0 0.83907948 0.16954024 0.37365742 1.0000\n Mg Mg12 1.0 0.83907948 0.16954024 0.8763425800000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.37436601 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8756339900000001 1.0000\n Mn Mn1 1.0 0.166667 0.333333 0.125 1.0000\n Ga Ga1 1.0 0.166667 0.333333 0.625 1.0000\n Dy Dy1 1.0 0.48437098105 0.65062901895 0.625 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a53313a-ff40-4324-b7fc-f0b28f71fa7c", "mp_id": "mp-1040902", "action_prompt": "Insert a Nb atom in the line between atoms at indices 32 and 14, and the inserted atom must be 3.55 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32\n_chemical_formula_sum \"Mg4 Cr8 P8 O32\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32Nb\n_chemical_formula_sum \"Mg4 Cr8 P8 O32 Nb1\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n Nb Nb1 1.0 0.462306256 0.3713623690000001 0.38264748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "baaa76a2-8e0e-4eeb-871f-75712d111670", "mp_id": "mp-1194492", "action_prompt": "Insert a Ir atom in the line between atoms at indices 20 and 16, and the inserted atom must be 3.52 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Te2S2O18\n_chemical_formula_sum \"Al4 Te2 S2 O18\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Te2S2O18Ir\n_chemical_formula_sum \"Al4 Te2 S2 O18 Ir1\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n Ir Ir1 1.0 0.605148145 0.6500120350000002 0.7297166800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8751a76e-64b4-4c66-937e-bdfd599fb46e", "mp_id": "mp-2228468", "action_prompt": "Insert a Ba atom in the line between atoms at indices 11 and 0, and the inserted atom must be 1.31 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgFe4O7\n_chemical_formula_sum \"K2 Mg1 Fe4 O7\"\n_cell_length_a 5.23201274\n_cell_length_b 5.24588937\n_cell_length_c 8.378485240000002\n_cell_angle_alpha 90.22688139999998\n_cell_angle_beta 89.88624041\n_cell_angle_gamma 120.08783142999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.335834 0.666589 0.00018099999999999993 1.0000\n K K2 1.0 0.664165 0.330756 0.00017999999999999993 1.0000\n Mg Mg1 1.0 5.827158037518919e-17 0.0006699999999999999 0.499806 1.0000\n Fe Fe1 1.0 0.999999 0.9686139999999999 0.223799 1.0000\n Fe Fe2 1.0 9.99999999999504e-07 0.029343999999999995 0.7762029999999996 1.0000\n Fe Fe3 1.0 0.339175 0.669485 0.499991 1.0000\n Fe Fe4 1.0 0.660825 0.330309 0.499991 1.0000\n O O1 1.0 0.0 0.663976 0.362052 1.0000\n O O2 1.0 0.0 0.335536 0.638026 1.0000\n O O3 1.0 5.835447024770013e-17 0.005264999999999998 0.000281 1.0000\n O O4 1.0 0.33232 0.330271 0.362256 1.0000\n O O5 1.0 0.668104 0.6695689999999997 0.637489 1.0000\n O O6 1.0 0.331896 0.0014650000000000002 0.637489 1.0000\n O O7 1.0 0.66768 0.997951 0.362256 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgFe4O7Ba\n_chemical_formula_sum \"K2 Mg1 Fe4 O7 Ba1\"\n_cell_length_a 5.23201274\n_cell_length_b 5.24588937\n_cell_length_c 8.378485240000002\n_cell_angle_alpha 90.22688139999998\n_cell_angle_beta 89.88624041\n_cell_angle_gamma 120.08783142999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.335834 0.666589 0.00018099999999999993 1.0000\n K K2 1.0 0.664165 0.330756 0.00017999999999999993 1.0000\n Mg Mg1 1.0 5.827158037518919e-17 0.0006699999999999999 0.499806 1.0000\n Fe Fe1 1.0 0.999999 0.9686139999999999 0.223799 1.0000\n Fe Fe2 1.0 9.99999999999504e-07 0.029343999999999995 0.7762029999999996 1.0000\n Fe Fe3 1.0 0.339175 0.669485 0.499991 1.0000\n Fe Fe4 1.0 0.660825 0.330309 0.499991 1.0000\n O O1 1.0 0.0 0.663976 0.362052 1.0000\n O O2 1.0 0.0 0.335536 0.638026 1.0000\n O O3 1.0 5.835447024770013e-17 0.005264999999999998 0.000281 1.0000\n O O4 1.0 0.33232 0.330271 0.362256 1.0000\n O O5 1.0 0.668104 0.6695689999999997 0.637489 1.0000\n O O6 1.0 0.331896 0.0014650000000000002 0.637489 1.0000\n O O7 1.0 0.66768 0.997951 0.362256 1.0000\n Ba Ba1 1.0 0.59035282 0.6688716799999997 0.48835892799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e951242-af82-4dc0-8a5a-24a6f23ae76f", "mp_id": "mp-28131", "action_prompt": "Insert a F atom in the line between atoms at indices 14 and 26, and the inserted atom must be 0.69 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural C4Se16Br8\n_chemical_formula_sum \"C4 Se16 Br8\"\n_cell_length_a 4.37646079\n_cell_length_b 8.5751867\n_cell_length_c 21.39891138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.5797975 0.24742621000000004 0.87914666 1.0000\n C C2 1.0 0.4202024999999998 0.74742621 0.12085334 1.0000\n C C3 1.0 0.9202024999999999 0.24742621000000004 0.37914665999999997 1.0000\n C C4 1.0 0.0797975 0.74742621 0.6208533399999999 1.0000\n Se Se1 1.0 0.39929855999999997 0.23841838 0.8009448199999998 1.0000\n Se Se2 1.0 0.6007014399999997 0.73841838 0.19905517999999997 1.0000\n Se Se3 1.0 0.10070143999999996 0.23841838 0.30094482 1.0000\n Se Se4 1.0 0.89929856 0.73841838 0.69905518 1.0000\n Se Se5 1.0 0.37319936 0.51585745 0.8101144099999998 1.0000\n Se Se6 1.0 0.62680064 0.01585745 0.18988558999999997 1.0000\n Se Se7 1.0 0.12680064 0.51585745 0.31011441 1.0000\n Se Se8 1.0 0.87319936 0.01585745 0.6898855899999999 1.0000\n Se Se9 1.0 0.6071382899999997 0.44956933 0.90757034 1.0000\n Se Se10 1.0 0.39286170999999986 0.9495693300000001 0.09242966 1.0000\n Se Se11 1.0 0.89286171 0.44956933 0.4075703399999999 1.0000\n Se Se12 1.0 0.10713829 0.9495693300000001 0.59242966 1.0000\n Se Se13 1.0 0.7159581 0.07464313 0.9233334799999999 1.0000\n Se Se14 1.0 0.2840419 0.57464313 0.07666652 1.0000\n Se Se15 1.0 0.7840419 0.07464313 0.42333348 1.0000\n Se Se16 1.0 0.21595809999999993 0.57464313 0.5766665199999998 1.0000\n Br Br1 1.0 0.88007995 0.25261086 0.01146217 1.0000\n Br Br2 1.0 0.11992004999999999 0.75261086 0.98853783 1.0000\n Br Br3 1.0 0.6199200499999996 0.25261086 0.51146217 1.0000\n Br Br4 1.0 0.38007995 0.75261086 0.48853783 1.0000\n Br Br5 1.0 0.53111652 0.90387464 0.8295030899999999 1.0000\n Br Br6 1.0 0.46888347999999996 0.40387464000000006 0.17049691 1.0000\n Br Br7 1.0 0.96888348 0.90387464 0.32950309 1.0000\n Br Br8 1.0 0.03111652 0.40387464000000006 0.6704969099999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural C4Se16Br8F\n_chemical_formula_sum \"C4 Se16 Br8 F1\"\n_cell_length_a 4.37646079\n_cell_length_b 8.5751867\n_cell_length_c 21.39891138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.5797975 0.24742621000000004 0.87914666 1.0000\n C C2 1.0 0.4202024999999998 0.74742621 0.12085334 1.0000\n C C3 1.0 0.9202024999999999 0.24742621000000004 0.37914665999999997 1.0000\n C C4 1.0 0.0797975 0.74742621 0.6208533399999999 1.0000\n Se Se1 1.0 0.39929855999999997 0.23841838 0.8009448199999998 1.0000\n Se Se2 1.0 0.6007014399999997 0.73841838 0.19905517999999997 1.0000\n Se Se3 1.0 0.10070143999999996 0.23841838 0.30094482 1.0000\n Se Se4 1.0 0.89929856 0.73841838 0.69905518 1.0000\n Se Se5 1.0 0.37319936 0.51585745 0.8101144099999998 1.0000\n Se Se6 1.0 0.62680064 0.01585745 0.18988558999999997 1.0000\n Se Se7 1.0 0.12680064 0.51585745 0.31011441 1.0000\n Se Se8 1.0 0.87319936 0.01585745 0.6898855899999999 1.0000\n Se Se9 1.0 0.6071382899999997 0.44956933 0.90757034 1.0000\n Se Se10 1.0 0.39286170999999986 0.9495693300000001 0.09242966 1.0000\n Se Se11 1.0 0.89286171 0.44956933 0.4075703399999999 1.0000\n Se Se12 1.0 0.10713829 0.9495693300000001 0.59242966 1.0000\n Se Se13 1.0 0.7159581 0.07464313 0.9233334799999999 1.0000\n Se Se14 1.0 0.2840419 0.57464313 0.07666652 1.0000\n Se Se15 1.0 0.7840419 0.07464313 0.42333348 1.0000\n Se Se16 1.0 0.21595809999999993 0.57464313 0.5766665199999998 1.0000\n Br Br1 1.0 0.88007995 0.25261086 0.01146217 1.0000\n Br Br2 1.0 0.11992004999999999 0.75261086 0.98853783 1.0000\n Br Br3 1.0 0.6199200499999996 0.25261086 0.51146217 1.0000\n Br Br4 1.0 0.38007995 0.75261086 0.48853783 1.0000\n Br Br5 1.0 0.53111652 0.90387464 0.8295030899999999 1.0000\n Br Br6 1.0 0.46888347999999996 0.40387464000000006 0.17049691 1.0000\n Br Br7 1.0 0.96888348 0.90387464 0.32950309 1.0000\n Br Br8 1.0 0.03111652 0.40387464000000006 0.6704969099999999 1.0000\n F F1 1.0 0.90525325851 0.52362109553 0.39484537825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94a71078-cd35-4fcc-91e4-84223255ddee", "mp_id": "mp-674849", "action_prompt": "Insert a Og atom in the line between atoms at indices 11 and 8, and the inserted atom must be 0.96 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2Bi2F8\n_chemical_formula_sum \"Tl2 Bi2 F8\"\n_cell_length_a 3.70604173\n_cell_length_b 8.34217287\n_cell_length_c 6.30028742\n_cell_angle_alpha 97.25011112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24999999999999992 0.09862865 0.74268308 1.0000\n Tl Tl2 1.0 0.75 0.90137135 0.25731692 1.0000\n Bi Bi1 1.0 0.24999999999999992 0.61043006 0.76237161 1.0000\n Bi Bi2 1.0 0.75 0.38956993999999984 0.23762839 1.0000\n F F1 1.0 0.24999999999999992 0.24653583 0.34263019 1.0000\n F F2 1.0 0.24999999999999992 0.85143677 0.97534285 1.0000\n F F3 1.0 0.24999999999999992 0.3870406 0.97851806 1.0000\n F F4 1.0 0.24999999999999992 0.57488288 0.3780875 1.0000\n F F5 1.0 0.75 0.75346417 0.65736981 1.0000\n F F6 1.0 0.75 0.42511711999999974 0.6219125 1.0000\n F F7 1.0 0.75 0.6129594 0.02148194 1.0000\n F F8 1.0 0.75 0.14856322999999994 0.02465715 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2Bi2F8Og\n_chemical_formula_sum \"Tl2 Bi2 F8 Og1\"\n_cell_length_a 3.70604173\n_cell_length_b 8.34217287\n_cell_length_c 6.30028742\n_cell_angle_alpha 97.25011112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24999999999999992 0.09862865 0.74268308 1.0000\n Tl Tl2 1.0 0.75 0.90137135 0.25731692 1.0000\n Bi Bi1 1.0 0.24999999999999992 0.61043006 0.76237161 1.0000\n Bi Bi2 1.0 0.75 0.38956993999999984 0.23762839 1.0000\n F F1 1.0 0.24999999999999992 0.24653583 0.34263019 1.0000\n F F2 1.0 0.24999999999999992 0.85143677 0.97534285 1.0000\n F F3 1.0 0.24999999999999992 0.3870406 0.97851806 1.0000\n F F4 1.0 0.24999999999999992 0.57488288 0.3780875 1.0000\n F F5 1.0 0.75 0.75346417 0.65736981 1.0000\n F F6 1.0 0.75 0.42511711999999974 0.6219125 1.0000\n F F7 1.0 0.75 0.6129594 0.02148194 1.0000\n F F8 1.0 0.75 0.14856322999999994 0.02465715 1.0000\n Og Og1 1.0 0.75 0.2447424794599999 0.12525846294 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5eb6efd0-0df6-4d54-b4b1-d6f8bd2bb90b", "mp_id": "mp-1225526", "action_prompt": "Insert a At atom in the line between atoms at indices 3 and 9, and the inserted atom must be 5.24 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Ga8As8\n_chemical_formula_sum \"Eu4 Ga8 As8\"\n_cell_length_a 4.0458443\n_cell_length_b 9.48302424\n_cell_length_c 12.43216053\n_cell_angle_alpha 95.17219509\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.20104656000000004 0.2756748500000001 1.0000\n Eu Eu2 1.0 0.0 0.79895344 0.72432515 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.39851629 0.05457143000000001 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.6014837099999999 0.94542857 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.89130112 0.4377035 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.10869888 0.5622965000000001 1.0000\n Ga Ga5 1.0 0.0 0.8067315 0.17606817 1.0000\n Ga Ga6 1.0 0.0 0.19326850000000007 0.8239318300000003 1.0000\n Ga Ga7 1.0 0.0 0.6055644 0.28214512 1.0000\n Ga Ga8 1.0 0.0 0.39443560000000005 0.71785488 1.0000\n As As1 1.0 0.0 0.26214648 0.53056355 1.0000\n As As2 1.0 0.0 0.73785352 0.46943645 1.0000\n As As3 1.0 0.4999999999999999 0.9522017100000001 0.24216367 1.0000\n As As4 1.0 0.4999999999999999 0.047798290000000014 0.7578363300000001 1.0000\n As As5 1.0 0.0 0.2400045 0.0256857 1.0000\n As As6 1.0 0.0 0.7599955000000003 0.9743143000000001 1.0000\n As As7 1.0 0.4999999999999999 0.44715893 0.25633836 1.0000\n As As8 1.0 0.4999999999999999 0.55284107 0.7436616400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Ga8As8At\n_chemical_formula_sum \"Eu4 Ga8 As8 At1\"\n_cell_length_a 4.0458443\n_cell_length_b 9.48302424\n_cell_length_c 12.43216053\n_cell_angle_alpha 95.17219509\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.20104656000000004 0.2756748500000001 1.0000\n Eu Eu2 1.0 0.0 0.79895344 0.72432515 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.39851629 0.05457143000000001 1.0000\n Ga Ga2 1.0 0.4999999999999999 0.6014837099999999 0.94542857 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.89130112 0.4377035 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.10869888 0.5622965000000001 1.0000\n Ga Ga5 1.0 0.0 0.8067315 0.17606817 1.0000\n Ga Ga6 1.0 0.0 0.19326850000000007 0.8239318300000003 1.0000\n Ga Ga7 1.0 0.0 0.6055644 0.28214512 1.0000\n Ga Ga8 1.0 0.0 0.39443560000000005 0.71785488 1.0000\n As As1 1.0 0.0 0.26214648 0.53056355 1.0000\n As As2 1.0 0.0 0.73785352 0.46943645 1.0000\n As As3 1.0 0.4999999999999999 0.9522017100000001 0.24216367 1.0000\n As As4 1.0 0.4999999999999999 0.047798290000000014 0.7578363300000001 1.0000\n As As5 1.0 0.0 0.2400045 0.0256857 1.0000\n As As6 1.0 0.0 0.7599955000000003 0.9743143000000001 1.0000\n As As7 1.0 0.4999999999999999 0.44715893 0.25633836 1.0000\n As As8 1.0 0.4999999999999999 0.55284107 0.7436616400000001 1.0000\n At At1 1.0 0.24899999999999994 0.09702078700000004 0.41361377866000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25068e6a-1e8d-456f-a6e6-80834917635d", "mp_id": "mp-1228691", "action_prompt": "Insert a H atom in the line between atoms at indices 7 and 2, and the inserted atom must be 11.25 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4GaSb5\n_chemical_formula_sum \"Al4 Ga1 Sb5\"\n_cell_length_a 11.65411469\n_cell_length_b 11.65411469\n_cell_length_c 11.65411469\n_cell_angle_alpha 158.18816389000003\n_cell_angle_beta 149.02009783\n_cell_angle_gamma 38.20925421\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.3999900000000002 0.40001900000000024 0.9999710000000003 1.0000\n Al Al2 1.0 0.79998 0.8000070000000004 0.9999740000000004 1.0000\n Al Al3 1.0 0.19996700000000012 0.1999930000000003 0.9999740000000004 1.0000\n Al Al4 1.0 0.5999519999999999 0.5999810000000003 0.9999710000000003 1.0000\n Ga Ga1 1.0 1.6e-05 0.0 1.6e-05 1.0000\n Sb Sb1 1.0 0.7500160000000001 0.5 0.250016 1.0000\n Sb Sb2 1.0 0.1500380000000001 0.9000270000000002 0.250011 1.0000\n Sb Sb3 1.0 0.550011 0.29998300000000017 0.250028 1.0000\n Sb Sb4 1.0 0.9500460000000002 0.7000170000000002 0.250028 1.0000\n Sb Sb5 1.0 0.34998400000000013 0.099973 0.250011 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4GaSb5H\n_chemical_formula_sum \"Al4 Ga1 Sb5 H1\"\n_cell_length_a 11.65411469\n_cell_length_b 11.65411469\n_cell_length_c 11.65411469\n_cell_angle_alpha 158.18816389000003\n_cell_angle_beta 149.02009783\n_cell_angle_gamma 38.20925421\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.3999900000000002 0.40001900000000024 0.9999710000000003 1.0000\n Al Al2 1.0 0.79998 0.8000070000000004 0.9999740000000004 1.0000\n Al Al3 1.0 0.19996700000000012 0.1999930000000003 0.9999740000000004 1.0000\n Al Al4 1.0 0.5999519999999999 0.5999810000000003 0.9999710000000003 1.0000\n Ga Ga1 1.0 1.6e-05 0.0 1.6e-05 1.0000\n Sb Sb1 1.0 0.7500160000000001 0.5 0.250016 1.0000\n Sb Sb2 1.0 0.1500380000000001 0.9000270000000002 0.250011 1.0000\n Sb Sb3 1.0 0.550011 0.29998300000000017 0.250028 1.0000\n Sb Sb4 1.0 0.9500460000000002 0.7000170000000002 0.250028 1.0000\n Sb Sb5 1.0 0.34998400000000013 0.099973 0.250011 1.0000\n H H1 1.0 0.2580743040000002 0.21659134000000024 0.8754829640000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eba96ab6-7807-4a97-bb66-273c4739f2f4", "mp_id": "mp-1030107", "action_prompt": "Insert a Sb atom in the line between atoms at indices 7 and 1, and the inserted atom must be 3.79 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te6MoW3Se2\n_chemical_formula_sum \"Te6 Mo1 W3 Se2\"\n_cell_length_a 3.49799566\n_cell_length_b 3.49799566\n_cell_length_c 39.67632\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999347999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.328239 1.0000\n Te Te2 1.0 0.333333 0.666667 0.047752 1.0000\n Te Te3 1.0 0.333333 0.666667 0.42322400000000004 1.0000\n Te Te4 1.0 0.333333 0.666667 0.14009400000000002 1.0000\n Te Te5 1.0 0.333333 0.666667 0.5161200000000001 1.0000\n Te Te6 1.0 0.0 0.0 0.23534300000000002 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093903 1.0000\n W W1 1.0 0.0 0.0 0.469685 1.0000\n W W2 1.0 0.333333 0.666667 0.281798 1.0000\n W W3 1.0 0.333333 0.666667 0.657543 1.0000\n Se Se1 1.0 0.0 0.0 0.698433 1.0000\n Se Se2 1.0 0.0 0.0 0.616614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te6MoW3Se2Sb\n_chemical_formula_sum \"Te6 Mo1 W3 Se2 Sb1\"\n_cell_length_a 3.49799566\n_cell_length_b 3.49799566\n_cell_length_c 39.67632\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999347999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.328239 1.0000\n Te Te2 1.0 0.333333 0.666667 0.047752 1.0000\n Te Te3 1.0 0.333333 0.666667 0.42322400000000004 1.0000\n Te Te4 1.0 0.333333 0.666667 0.14009400000000002 1.0000\n Te Te5 1.0 0.333333 0.666667 0.5161200000000001 1.0000\n Te Te6 1.0 0.0 0.0 0.23534300000000002 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093903 1.0000\n W W1 1.0 0.0 0.0 0.469685 1.0000\n W W2 1.0 0.333333 0.666667 0.281798 1.0000\n W W3 1.0 0.333333 0.666667 0.657543 1.0000\n Se Se1 1.0 0.0 0.0 0.698433 1.0000\n Se Se2 1.0 0.0 0.0 0.616614 1.0000\n Sb Sb1 1.0 0.074999925 0.150000075 0.374750075 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c7a1b58-8c68-4c9f-8b6b-70b87c5708af", "mp_id": "mp-1193261", "action_prompt": "Insert a Sr atom in the line between atoms at indices 27 and 25, and the inserted atom must be 7.70 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8Sr\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8 Sr1\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n Sr Sr1 1.0 0.635808032 0.6561864199999999 0.42364871600000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "906c9e60-3421-4617-9b71-5b9e4c080ec0", "mp_id": "mp-1195825", "action_prompt": "Insert a Pa atom in the line between atoms at indices 32 and 11, and the inserted atom must be 2.04 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si12Br24\n_chemical_formula_sum \"Si12 Br24\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si12Br24Pa\n_chemical_formula_sum \"Si12 Br24 Pa1\"\n_cell_length_a 10.66445078\n_cell_length_b 10.66445078\n_cell_length_c 14.661101599999999\n_cell_angle_alpha 72.55431714\n_cell_angle_beta 72.55431714\n_cell_angle_gamma 57.585469849999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.7574558399999999 0.55250523 0.07789716 1.0000\n Si Si2 1.0 0.44749477000000004 0.24254416 0.42210284 1.0000\n Si Si3 1.0 0.24254415999999993 0.44749477 0.9221028400000002 1.0000\n Si Si4 1.0 0.55250523 0.7574558399999999 0.5778971600000001 1.0000\n Si Si5 1.0 0.82141772 0.74431991 0.0041526 1.0000\n Si Si6 1.0 0.2556800900000003 0.17858227999999998 0.4958474 1.0000\n Si Si7 1.0 0.17858227999999998 0.25568009 0.9958474000000002 1.0000\n Si Si8 1.0 0.7443199099999998 0.8214177200000002 0.5041526 1.0000\n Si Si9 1.0 0.9223750499999999 0.33162766 0.009385240000000003 1.0000\n Si Si10 1.0 0.6683723400000001 0.07762495 0.49061476 1.0000\n Si Si11 1.0 0.07762495000000011 0.6683723399999999 0.99061476 1.0000\n Si Si12 1.0 0.3316276599999999 0.9223750500000001 0.50938524 1.0000\n Br Br1 1.0 0.7723337399999999 0.50079091 0.23358187000000005 1.0000\n Br Br2 1.0 0.49920909000000013 0.22766626 0.26641813 1.0000\n Br Br3 1.0 0.22766625999999981 0.49920909000000013 0.76641813 1.0000\n Br Br4 1.0 0.5007909100000002 0.77233374 0.73358187 1.0000\n Br Br5 1.0 0.68024753 0.92920335 0.08979896 1.0000\n Br Br6 1.0 0.0707966499999999 0.31975247000000007 0.41020104000000013 1.0000\n Br Br7 1.0 0.3197524699999999 0.0707966499999999 0.9102010400000003 1.0000\n Br Br8 1.0 0.92920335 0.68024753 0.58979896 1.0000\n Br Br9 1.0 0.7776733200000002 0.82045314 0.85324983 1.0000\n Br Br10 1.0 0.17954686 0.22232667999999994 0.6467501700000001 1.0000\n Br Br11 1.0 0.22232668 0.17954686 0.14675017 1.0000\n Br Br12 1.0 0.8204531399999998 0.77767332 0.35324983 1.0000\n Br Br13 1.0 0.8718440300000001 0.3820931700000001 0.86236488 1.0000\n Br Br14 1.0 0.6179068299999999 0.12815597 0.6376351200000002 1.0000\n Br Br15 1.0 0.12815597 0.61790683 0.13763512 1.0000\n Br Br16 1.0 0.3820931699999998 0.8718440300000002 0.3623648800000001 1.0000\n Br Br17 1.0 0.8843697799999999 0.14452705999999998 0.10087320000000004 1.0000\n Br Br18 1.0 0.85547294 0.11563022000000002 0.3991268 1.0000\n Br Br19 1.0 0.11563021999999995 0.8554729400000001 0.8991268 1.0000\n Br Br20 1.0 0.14452705999999993 0.8843697800000001 0.6008732 1.0000\n Br Br21 1.0 0.5244452799999999 0.63519524 0.061362530000000005 1.0000\n Br Br22 1.0 0.36480475999999995 0.4755547199999999 0.4386374700000001 1.0000\n Br Br23 1.0 0.4755547199999999 0.3648047599999999 0.9386374700000003 1.0000\n Br Br24 1.0 0.6351952399999999 0.5244452800000001 0.56136253 1.0000\n Pa Pa1 1.0 0.4708419816400001 0.71503122718 0.18591284338 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "616241d9-4223-4a74-8346-e578d0dc3e07", "mp_id": "mp-14485", "action_prompt": "Insert a C atom in the line between atoms at indices 13 and 43, and the inserted atom must be 4.72 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ta14O38\n_chemical_formula_sum \"La2 Ta14 O38\"\n_cell_length_a 6.25040787\n_cell_length_b 6.250408\n_cell_length_c 20.044161369999998\n_cell_angle_alpha 89.99992227\n_cell_angle_beta 89.99994067\n_cell_angle_gamma 119.99979361999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999989800000001 6.200000000000004e-07 0.99997254 1.0000\n La La2 1.0 3.2999999982589097e-07 0.9999995999999998 0.5000299 1.0000\n Ta Ta1 1.0 0.026434089999999983 0.69147872 0.65627195 1.0000\n Ta Ta2 1.0 0.30851512 0.3349478 0.65627207 1.0000\n Ta Ta3 1.0 0.026427920000000115 0.69148037 0.8437383 1.0000\n Ta Ta4 1.0 0.30851699000000005 0.33495020999999997 0.8437386399999999 1.0000\n Ta Ta5 1.0 0.66504541 0.97356911 0.8437380799999998 1.0000\n Ta Ta6 1.0 0.3085048899999999 0.9735727499999999 0.15623661 1.0000\n Ta Ta7 1.0 0.66506537 0.6914919199999999 0.15623624 1.0000\n Ta Ta8 1.0 0.66506415 0.6914908899999999 0.34375222 1.0000\n Ta Ta9 1.0 0.3085189099999999 0.9735818099999998 0.34375249 1.0000\n Ta Ta10 1.0 0.026424579999999944 0.33493006 0.15623692 1.0000\n Ta Ta11 1.0 0.33333405 0.66666668 0.50000687 1.0000\n Ta Ta12 1.0 0.33333348 0.6666674 0.9999911699999999 1.0000\n Ta Ta13 1.0 0.026429999999999926 0.33494368999999996 0.34375231 1.0000\n Ta Ta14 1.0 0.6650487399999998 0.9735607399999998 0.65627167 1.0000\n O O1 1.0 0.6117647 0.9024414399999998 0.5573701299999999 1.0000\n O O2 1.0 0.09754149999999998 0.3881711299999999 0.44266156999999995 1.0000\n O O3 1.0 0.09756032999999996 0.7093232299999999 0.5573711 1.0000\n O O4 1.0 0.29067773 0.38823605 0.55737088 1.0000\n O O5 1.0 0.0975496299999999 0.70931834 0.94262908 1.0000\n O O6 1.0 0.29067949 0.38823087999999994 0.94262971 1.0000\n O O7 1.0 0.61176728 0.90244862 0.94262914 1.0000\n O O8 1.0 0.29063152999999986 0.9024545299999998 0.05733757 1.0000\n O O9 1.0 0.61182087 0.70936482 0.05733764999999999 1.0000\n O O10 1.0 0.6118298199999999 0.70937146 0.44266142999999997 1.0000\n O O11 1.0 0.2906298199999999 0.9024594 0.44266117999999993 1.0000\n O O12 1.0 0.09754438999999997 0.38817865999999995 0.05733797999999999 1.0000\n O O13 1.0 0.042098359999999946 0.7520546699999999 0.75000074 1.0000\n O O14 1.0 0.24794364 0.29004699 0.7500013 1.0000\n O O15 1.0 0.7099559300000001 0.95790147 0.7500008199999999 1.0000\n O O16 1.0 0.70982977 0.75187586 0.24999902 1.0000\n O O17 1.0 0.4203243 0.33298239999999996 0.15364891999999997 1.0000\n O O18 1.0 0.9126564 0.5796711399999999 0.34634287 1.0000\n O O19 1.0 0.66701537 0.08734457999999999 0.34634419 1.0000\n O O20 1.0 0.66701296 0.08734021999999997 0.15364888 1.0000\n O O21 1.0 0.91265717 0.5796716 0.1536489 1.0000\n O O22 1.0 0.6670183899999997 0.5796342199999999 0.8462998599999999 1.0000\n O O23 1.0 0.9126142400000001 0.33297928 0.84630003 1.0000\n O O24 1.0 0.42036555 0.08738771 0.8463008399999999 1.0000\n O O25 1.0 0.9126107399999999 0.3329776099999999 0.65370726 1.0000\n O O26 1.0 0.42037530000000006 0.08739347 0.6537069999999999 1.0000\n O O27 1.0 0.42033066 0.33298961 0.34634271 1.0000\n O O28 1.0 0.66702048 0.5796305099999999 0.65370688 1.0000\n O O29 1.0 0.3333311 0.66666437 0.16800523 1.0000\n O O30 1.0 0.33333515 0.6666693 0.33199219 1.0000\n O O31 1.0 0.33333313000000003 0.66666884 0.83192133 1.0000\n O O32 1.0 0.33333508 0.66666656 0.66808659 1.0000\n O O33 1.0 0.9999982 0.99999804 0.1326392 1.0000\n O O34 1.0 2.02e-06 1.55e-06 0.36736074 1.0000\n O O35 1.0 0.99999809 5.999999999999972e-08 0.8673653 1.0000\n O O36 1.0 1.979999999950041e-06 0.9999986199999998 0.63263598 1.0000\n O O37 1.0 0.042044269999999974 0.29017262999999993 0.25000016 1.0000\n O O38 1.0 0.24812763999999995 0.9579557599999998 0.24999968 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ta14O38C\n_chemical_formula_sum \"La2 Ta14 O38 C1\"\n_cell_length_a 6.25040787\n_cell_length_b 6.250408\n_cell_length_c 20.044161369999998\n_cell_angle_alpha 89.99992227\n_cell_angle_beta 89.99994067\n_cell_angle_gamma 119.99979361999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9999989800000001 6.200000000000004e-07 0.99997254 1.0000\n La La2 1.0 3.2999999982589097e-07 0.9999995999999998 0.5000299 1.0000\n Ta Ta1 1.0 0.026434089999999983 0.69147872 0.65627195 1.0000\n Ta Ta2 1.0 0.30851512 0.3349478 0.65627207 1.0000\n Ta Ta3 1.0 0.026427920000000115 0.69148037 0.8437383 1.0000\n Ta Ta4 1.0 0.30851699000000005 0.33495020999999997 0.8437386399999999 1.0000\n Ta Ta5 1.0 0.66504541 0.97356911 0.8437380799999998 1.0000\n Ta Ta6 1.0 0.3085048899999999 0.9735727499999999 0.15623661 1.0000\n Ta Ta7 1.0 0.66506537 0.6914919199999999 0.15623624 1.0000\n Ta Ta8 1.0 0.66506415 0.6914908899999999 0.34375222 1.0000\n Ta Ta9 1.0 0.3085189099999999 0.9735818099999998 0.34375249 1.0000\n Ta Ta10 1.0 0.026424579999999944 0.33493006 0.15623692 1.0000\n Ta Ta11 1.0 0.33333405 0.66666668 0.50000687 1.0000\n Ta Ta12 1.0 0.33333348 0.6666674 0.9999911699999999 1.0000\n Ta Ta13 1.0 0.026429999999999926 0.33494368999999996 0.34375231 1.0000\n Ta Ta14 1.0 0.6650487399999998 0.9735607399999998 0.65627167 1.0000\n O O1 1.0 0.6117647 0.9024414399999998 0.5573701299999999 1.0000\n O O2 1.0 0.09754149999999998 0.3881711299999999 0.44266156999999995 1.0000\n O O3 1.0 0.09756032999999996 0.7093232299999999 0.5573711 1.0000\n O O4 1.0 0.29067773 0.38823605 0.55737088 1.0000\n O O5 1.0 0.0975496299999999 0.70931834 0.94262908 1.0000\n O O6 1.0 0.29067949 0.38823087999999994 0.94262971 1.0000\n O O7 1.0 0.61176728 0.90244862 0.94262914 1.0000\n O O8 1.0 0.29063152999999986 0.9024545299999998 0.05733757 1.0000\n O O9 1.0 0.61182087 0.70936482 0.05733764999999999 1.0000\n O O10 1.0 0.6118298199999999 0.70937146 0.44266142999999997 1.0000\n O O11 1.0 0.2906298199999999 0.9024594 0.44266117999999993 1.0000\n O O12 1.0 0.09754438999999997 0.38817865999999995 0.05733797999999999 1.0000\n O O13 1.0 0.042098359999999946 0.7520546699999999 0.75000074 1.0000\n O O14 1.0 0.24794364 0.29004699 0.7500013 1.0000\n O O15 1.0 0.7099559300000001 0.95790147 0.7500008199999999 1.0000\n O O16 1.0 0.70982977 0.75187586 0.24999902 1.0000\n O O17 1.0 0.4203243 0.33298239999999996 0.15364891999999997 1.0000\n O O18 1.0 0.9126564 0.5796711399999999 0.34634287 1.0000\n O O19 1.0 0.66701537 0.08734457999999999 0.34634419 1.0000\n O O20 1.0 0.66701296 0.08734021999999997 0.15364888 1.0000\n O O21 1.0 0.91265717 0.5796716 0.1536489 1.0000\n O O22 1.0 0.6670183899999997 0.5796342199999999 0.8462998599999999 1.0000\n O O23 1.0 0.9126142400000001 0.33297928 0.84630003 1.0000\n O O24 1.0 0.42036555 0.08738771 0.8463008399999999 1.0000\n O O25 1.0 0.9126107399999999 0.3329776099999999 0.65370726 1.0000\n O O26 1.0 0.42037530000000006 0.08739347 0.6537069999999999 1.0000\n O O27 1.0 0.42033066 0.33298961 0.34634271 1.0000\n O O28 1.0 0.66702048 0.5796305099999999 0.65370688 1.0000\n O O29 1.0 0.3333311 0.66666437 0.16800523 1.0000\n O O30 1.0 0.33333515 0.6666693 0.33199219 1.0000\n O O31 1.0 0.33333313000000003 0.66666884 0.83192133 1.0000\n O O32 1.0 0.33333508 0.66666656 0.66808659 1.0000\n O O33 1.0 0.9999982 0.99999804 0.1326392 1.0000\n O O34 1.0 2.02e-06 1.55e-06 0.36736074 1.0000\n O O35 1.0 0.99999809 5.999999999999972e-08 0.8673653 1.0000\n O O36 1.0 1.979999999950041e-06 0.9999986199999998 0.63263598 1.0000\n O O37 1.0 0.042044269999999974 0.29017262999999993 0.25000016 1.0000\n O O38 1.0 0.24812763999999995 0.9579557599999998 0.24999968 1.0000\n C C1 1.0 0.547894221 0.6107026797299998 0.77733037153 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4608274-3a0f-4b87-ac2b-aa7347716876", "mp_id": "mp-771907", "action_prompt": "Insert a U atom in the line between atoms at indices 5 and 24, and the inserted atom must be 1.94 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn5Sn3O16\n_chemical_formula_sum \"Li4 Mn5 Sn3 O16\"\n_cell_length_a 6.09524183\n_cell_length_b 6.09524183\n_cell_length_c 9.86586282\n_cell_angle_alpha 89.44622145\n_cell_angle_beta 89.44622145\n_cell_angle_gamma 60.38381201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.322487 0.322487 0.883849 1.0000\n Li Li2 1.0 0.018289999999999997 0.018290000000000004 0.993234 1.0000\n Li Li3 1.0 0.01472 0.01472 0.500906 1.0000\n Li Li4 1.0 0.6603770000000001 0.660377 0.394388 1.0000\n Mn Mn1 1.0 0.3303519999999999 0.330352 0.49659800000000004 1.0000\n Mn Mn2 1.0 0.1673 0.1673 0.217537 1.0000\n Mn Mn3 1.0 0.659075 0.659075 0.9900900000000001 1.0000\n Mn Mn4 1.0 0.3373080000000002 0.825679 0.715196 1.0000\n Mn Mn5 1.0 0.825679 0.337308 0.715196 1.0000\n Sn Sn1 1.0 0.16574799999999998 0.661039 0.21463900000000002 1.0000\n Sn Sn2 1.0 0.661039 0.165748 0.21463900000000002 1.0000\n Sn Sn3 1.0 0.829404 0.829404 0.714213 1.0000\n O O1 1.0 0.166461 0.688371 0.601784 1.0000\n O O2 1.0 0.4809330000000002 0.480933 0.339502 1.0000\n O O3 1.0 0.32528199999999996 0.325282 0.1005 1.0000\n O O4 1.0 0.006131000000000001 0.006131000000000002 0.318489 1.0000\n O O5 1.0 0.007421000000000003 0.0074210000000000005 0.810651 1.0000\n O O6 1.0 0.688371 0.166461 0.601784 1.0000\n O O7 1.0 0.029779999999999994 0.469147 0.334421 1.0000\n O O8 1.0 0.4691470000000001 0.029779999999999997 0.334421 1.0000\n O O9 1.0 0.8463330000000001 0.846333 0.093152 1.0000\n O O10 1.0 0.164082 0.164082 0.611182 1.0000\n O O11 1.0 0.504255 0.957149 0.832637 1.0000\n O O12 1.0 0.957149 0.504255 0.832637 1.0000\n O O13 1.0 0.656113 0.656113 0.606437 1.0000\n O O14 1.0 0.31877599999999995 0.854198 0.105677 1.0000\n O O15 1.0 0.511057 0.511057 0.8280880000000002 1.0000\n O O16 1.0 0.854198 0.318776 0.105677 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn5Sn3O16U\n_chemical_formula_sum \"Li4 Mn5 Sn3 O16 U1\"\n_cell_length_a 6.09524183\n_cell_length_b 6.09524183\n_cell_length_c 9.86586282\n_cell_angle_alpha 89.44622145\n_cell_angle_beta 89.44622145\n_cell_angle_gamma 60.38381201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.322487 0.322487 0.883849 1.0000\n Li Li2 1.0 0.018289999999999997 0.018290000000000004 0.993234 1.0000\n Li Li3 1.0 0.01472 0.01472 0.500906 1.0000\n Li Li4 1.0 0.6603770000000001 0.660377 0.394388 1.0000\n Mn Mn1 1.0 0.3303519999999999 0.330352 0.49659800000000004 1.0000\n Mn Mn2 1.0 0.1673 0.1673 0.217537 1.0000\n Mn Mn3 1.0 0.659075 0.659075 0.9900900000000001 1.0000\n Mn Mn4 1.0 0.3373080000000002 0.825679 0.715196 1.0000\n Mn Mn5 1.0 0.825679 0.337308 0.715196 1.0000\n Sn Sn1 1.0 0.16574799999999998 0.661039 0.21463900000000002 1.0000\n Sn Sn2 1.0 0.661039 0.165748 0.21463900000000002 1.0000\n Sn Sn3 1.0 0.829404 0.829404 0.714213 1.0000\n O O1 1.0 0.166461 0.688371 0.601784 1.0000\n O O2 1.0 0.4809330000000002 0.480933 0.339502 1.0000\n O O3 1.0 0.32528199999999996 0.325282 0.1005 1.0000\n O O4 1.0 0.006131000000000001 0.006131000000000002 0.318489 1.0000\n O O5 1.0 0.007421000000000003 0.0074210000000000005 0.810651 1.0000\n O O6 1.0 0.688371 0.166461 0.601784 1.0000\n O O7 1.0 0.029779999999999994 0.469147 0.334421 1.0000\n O O8 1.0 0.4691470000000001 0.029779999999999997 0.334421 1.0000\n O O9 1.0 0.8463330000000001 0.846333 0.093152 1.0000\n O O10 1.0 0.164082 0.164082 0.611182 1.0000\n O O11 1.0 0.504255 0.957149 0.832637 1.0000\n O O12 1.0 0.957149 0.504255 0.832637 1.0000\n O O13 1.0 0.656113 0.656113 0.606437 1.0000\n O O14 1.0 0.31877599999999995 0.854198 0.105677 1.0000\n O O15 1.0 0.511057 0.511057 0.8280880000000002 1.0000\n O O16 1.0 0.854198 0.318776 0.105677 1.0000\n U U1 1.0 0.31394389999999994 0.31394389999999994 0.334207 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac62a029-69d1-4d8e-9de8-f061a3b05c15", "mp_id": "mp-768066", "action_prompt": "Insert a Og atom in the line between atoms at indices 10 and 21, and the inserted atom must be 2.35 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn10Fe8O36\n_chemical_formula_sum \"Li8 Mn10 Fe8 O36\"\n_cell_length_a 2.909926\n_cell_length_b 9.11755\n_cell_length_c 24.90984087\n_cell_angle_alpha 89.81857954\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.822324 0.0064990000000000004 1.0000\n Li Li2 1.0 0.0 0.794756 0.796009 1.0000\n Li Li3 1.0 0.0 0.709053 0.295258 1.0000\n Li Li4 1.0 0.0 0.679412 0.506289 1.0000\n Li Li5 1.0 0.0 0.320588 0.493711 1.0000\n Li Li6 1.0 0.0 0.29094699999999996 0.7047420000000001 1.0000\n Li Li7 1.0 0.0 0.20524399999999998 0.20399100000000003 1.0000\n Li Li8 1.0 0.0 0.17767599999999995 0.993501 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.9948249999999998 0.8947200000000001 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.851277 0.190357 1.0000\n Mn Mn4 1.0 0.49999999999999994 0.65149 0.690623 1.0000\n Mn Mn5 1.0 0.0 0.506489 0.395001 1.0000\n Mn Mn6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn7 1.0 0.0 0.4935109999999999 0.604999 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.34851 0.309377 1.0000\n Mn Mn9 1.0 0.49999999999999994 0.14872299999999997 0.8096430000000001 1.0000\n Mn Mn10 1.0 0.0 0.005175 0.10528 1.0000\n Fe Fe1 1.0 0.0 0.981408 0.6914130000000002 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.853173 0.4112950000000001 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.649661 0.911201 1.0000\n Fe Fe4 1.0 0.0 0.514186 0.191801 1.0000\n Fe Fe5 1.0 0.0 0.485814 0.808199 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.350339 0.088799 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.146827 0.588705 1.0000\n Fe Fe8 1.0 0.0 0.018592 0.308587 1.0000\n O O1 1.0 0.0 0.0027930000000000008 0.576789 1.0000\n O O2 1.0 0.0 0.9972069999999998 0.42321100000000006 1.0000\n O O3 1.0 0.49999999999999994 0.9587819999999999 0.058034 1.0000\n O O4 1.0 0.49999999999999994 0.9519209999999999 0.841189 1.0000\n O O5 1.0 0.49999999999999994 0.88246 0.331286 1.0000\n O O6 1.0 0.0 0.898224 0.238422 1.0000\n O O7 1.0 0.49999999999999994 0.858545 0.496092 1.0000\n O O8 1.0 0.49999999999999994 0.848528 0.716939 1.0000\n O O9 1.0 0.0 0.815554 0.141198 1.0000\n O O10 1.0 0.0 0.797057 0.918605 1.0000\n O O11 1.0 0.0 0.702647 0.4181520000000001 1.0000\n O O12 1.0 0.0 0.688531 0.64104 1.0000\n O O13 1.0 0.49999999999999994 0.652263 0.214498 1.0000\n O O14 1.0 0.49999999999999994 0.64508 0.997736 1.0000\n O O15 1.0 0.0 0.607374 0.738572 1.0000\n O O16 1.0 0.49999999999999994 0.6139499999999999 0.8332290000000001 1.0000\n O O17 1.0 0.49999999999999994 0.548042 0.34085800000000005 1.0000\n O O18 1.0 0.49999999999999994 0.545564 0.557811 1.0000\n O O19 1.0 0.0 0.506049 0.923622 1.0000\n O O20 1.0 0.0 0.493951 0.076378 1.0000\n O O21 1.0 0.49999999999999994 0.4544360000000001 0.442189 1.0000\n O O22 1.0 0.49999999999999994 0.45195799999999997 0.659142 1.0000\n O O23 1.0 0.49999999999999994 0.38605 0.166771 1.0000\n O O24 1.0 0.0 0.3926259999999999 0.261428 1.0000\n O O25 1.0 0.49999999999999994 0.35492 0.002264 1.0000\n O O26 1.0 0.49999999999999994 0.347737 0.785502 1.0000\n O O27 1.0 0.0 0.3114689999999999 0.35896 1.0000\n O O28 1.0 0.0 0.297353 0.581848 1.0000\n O O29 1.0 0.0 0.202943 0.08139500000000001 1.0000\n O O30 1.0 0.0 0.184446 0.8588020000000001 1.0000\n O O31 1.0 0.49999999999999994 0.15147199999999997 0.283061 1.0000\n O O32 1.0 0.49999999999999994 0.141455 0.503908 1.0000\n O O33 1.0 0.0 0.10177599999999998 0.761578 1.0000\n O O34 1.0 0.49999999999999994 0.11754 0.668714 1.0000\n O O35 1.0 0.49999999999999994 0.04807899999999998 0.158811 1.0000\n O O36 1.0 0.49999999999999994 0.041218 0.941966 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn10Fe8O36Og\n_chemical_formula_sum \"Li8 Mn10 Fe8 O36 Og1\"\n_cell_length_a 2.909926\n_cell_length_b 9.11755\n_cell_length_c 24.90984087\n_cell_angle_alpha 89.81857954\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.822324 0.0064990000000000004 1.0000\n Li Li2 1.0 0.0 0.794756 0.796009 1.0000\n Li Li3 1.0 0.0 0.709053 0.295258 1.0000\n Li Li4 1.0 0.0 0.679412 0.506289 1.0000\n Li Li5 1.0 0.0 0.320588 0.493711 1.0000\n Li Li6 1.0 0.0 0.29094699999999996 0.7047420000000001 1.0000\n Li Li7 1.0 0.0 0.20524399999999998 0.20399100000000003 1.0000\n Li Li8 1.0 0.0 0.17767599999999995 0.993501 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.9948249999999998 0.8947200000000001 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.851277 0.190357 1.0000\n Mn Mn4 1.0 0.49999999999999994 0.65149 0.690623 1.0000\n Mn Mn5 1.0 0.0 0.506489 0.395001 1.0000\n Mn Mn6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn7 1.0 0.0 0.4935109999999999 0.604999 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.34851 0.309377 1.0000\n Mn Mn9 1.0 0.49999999999999994 0.14872299999999997 0.8096430000000001 1.0000\n Mn Mn10 1.0 0.0 0.005175 0.10528 1.0000\n Fe Fe1 1.0 0.0 0.981408 0.6914130000000002 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.853173 0.4112950000000001 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.649661 0.911201 1.0000\n Fe Fe4 1.0 0.0 0.514186 0.191801 1.0000\n Fe Fe5 1.0 0.0 0.485814 0.808199 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.350339 0.088799 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.146827 0.588705 1.0000\n Fe Fe8 1.0 0.0 0.018592 0.308587 1.0000\n O O1 1.0 0.0 0.0027930000000000008 0.576789 1.0000\n O O2 1.0 0.0 0.9972069999999998 0.42321100000000006 1.0000\n O O3 1.0 0.49999999999999994 0.9587819999999999 0.058034 1.0000\n O O4 1.0 0.49999999999999994 0.9519209999999999 0.841189 1.0000\n O O5 1.0 0.49999999999999994 0.88246 0.331286 1.0000\n O O6 1.0 0.0 0.898224 0.238422 1.0000\n O O7 1.0 0.49999999999999994 0.858545 0.496092 1.0000\n O O8 1.0 0.49999999999999994 0.848528 0.716939 1.0000\n O O9 1.0 0.0 0.815554 0.141198 1.0000\n O O10 1.0 0.0 0.797057 0.918605 1.0000\n O O11 1.0 0.0 0.702647 0.4181520000000001 1.0000\n O O12 1.0 0.0 0.688531 0.64104 1.0000\n O O13 1.0 0.49999999999999994 0.652263 0.214498 1.0000\n O O14 1.0 0.49999999999999994 0.64508 0.997736 1.0000\n O O15 1.0 0.0 0.607374 0.738572 1.0000\n O O16 1.0 0.49999999999999994 0.6139499999999999 0.8332290000000001 1.0000\n O O17 1.0 0.49999999999999994 0.548042 0.34085800000000005 1.0000\n O O18 1.0 0.49999999999999994 0.545564 0.557811 1.0000\n O O19 1.0 0.0 0.506049 0.923622 1.0000\n O O20 1.0 0.0 0.493951 0.076378 1.0000\n O O21 1.0 0.49999999999999994 0.4544360000000001 0.442189 1.0000\n O O22 1.0 0.49999999999999994 0.45195799999999997 0.659142 1.0000\n O O23 1.0 0.49999999999999994 0.38605 0.166771 1.0000\n O O24 1.0 0.0 0.3926259999999999 0.261428 1.0000\n O O25 1.0 0.49999999999999994 0.35492 0.002264 1.0000\n O O26 1.0 0.49999999999999994 0.347737 0.785502 1.0000\n O O27 1.0 0.0 0.3114689999999999 0.35896 1.0000\n O O28 1.0 0.0 0.297353 0.581848 1.0000\n O O29 1.0 0.0 0.202943 0.08139500000000001 1.0000\n O O30 1.0 0.0 0.184446 0.8588020000000001 1.0000\n O O31 1.0 0.49999999999999994 0.15147199999999997 0.283061 1.0000\n O O32 1.0 0.49999999999999994 0.141455 0.503908 1.0000\n O O33 1.0 0.0 0.10177599999999998 0.761578 1.0000\n O O34 1.0 0.49999999999999994 0.11754 0.668714 1.0000\n O O35 1.0 0.49999999999999994 0.04807899999999998 0.158811 1.0000\n O O36 1.0 0.49999999999999994 0.041218 0.941966 1.0000\n Og Og1 1.0 0.15400000000000005 0.618010028 0.19135624799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70192630-acfa-4014-bc01-8448f93b0c3d", "mp_id": "mp-1227514", "action_prompt": "Insert a Ta atom in the line between atoms at indices 10 and 12, and the inserted atom must be 1.42 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O14\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O14\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O14Ta\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O14 Ta1\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n Ta Ta1 1.0 0.6279971 0.7632084800000001 0.6257675649999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9209a3ca-1ca2-40aa-9535-b576d75f5f9b", "mp_id": "mp-1195695", "action_prompt": "Insert a Tl atom in the line between atoms at indices 2 and 31, and the inserted atom must be 5.71 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C8I2N2O4F4\n_chemical_formula_sum \"H24 C8 I2 N2 O4 F4\"\n_cell_length_a 9.5067812\n_cell_length_b 9.506781199999999\n_cell_length_c 5.63556707\n_cell_angle_alpha 88.75665673999998\n_cell_angle_beta 88.75665673999998\n_cell_angle_gamma 107.25938908\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.15770299999999998 0.5810229999999998 0.97547 1.0000\n H H2 1.0 0.581023 0.157703 0.97547 1.0000\n H H3 1.0 0.842297 0.418977 0.02453 1.0000\n H H4 1.0 0.418977 0.842297 0.02453 1.0000\n H H5 1.0 0.07092799999999996 0.6613249999999999 0.749713 1.0000\n H H6 1.0 0.661325 0.070928 0.749713 1.0000\n H H7 1.0 0.9290719999999999 0.3386749999999999 0.250287 1.0000\n H H8 1.0 0.3386749999999998 0.9290719999999999 0.250287 1.0000\n H H9 1.0 0.26819199999999993 0.692346 0.7383100000000001 1.0000\n H H10 1.0 0.6923459999999999 0.268192 0.7383100000000001 1.0000\n H H11 1.0 0.731808 0.3076539999999999 0.26169 1.0000\n H H12 1.0 0.3076539999999999 0.731808 0.26169 1.0000\n H H13 1.0 0.22533599999999998 0.038019 0.949951 1.0000\n H H14 1.0 0.038019000000000004 0.22533599999999998 0.949951 1.0000\n H H15 1.0 0.774664 0.961981 0.050049 1.0000\n H H16 1.0 0.9619809999999998 0.774664 0.050049 1.0000\n H H17 1.0 0.30730699999999994 0.9543709999999997 0.7236310000000001 1.0000\n H H18 1.0 0.9543709999999999 0.3073069999999999 0.7236310000000001 1.0000\n H H19 1.0 0.6926929999999998 0.04562899999999999 0.276369 1.0000\n H H20 1.0 0.04562900000000002 0.692693 0.276369 1.0000\n H H21 1.0 0.11106099999999995 0.9241379999999999 0.7347969999999999 1.0000\n H H22 1.0 0.9241379999999999 0.111061 0.7347969999999999 1.0000\n H H23 1.0 0.888939 0.075862 0.265203 1.0000\n H H24 1.0 0.075862 0.888939 0.265203 1.0000\n C C1 1.0 0.169924 0.675635 0.853332 1.0000\n C C2 1.0 0.6756349999999999 0.169924 0.853332 1.0000\n C C3 1.0 0.8300759999999999 0.3243649999999999 0.146668 1.0000\n C C4 1.0 0.32436499999999996 0.8300759999999999 0.146668 1.0000\n C C5 1.0 0.2100099999999999 0.941582 0.839418 1.0000\n C C6 1.0 0.9415819999999999 0.21001 0.839418 1.0000\n C C7 1.0 0.78999 0.058418 0.160582 1.0000\n C C8 1.0 0.058417999999999935 0.7899899999999997 0.160582 1.0000\n I I1 1.0 0.332185 0.332185 0.37632000000000004 1.0000\n I I2 1.0 0.667815 0.6678149999999999 0.62368 1.0000\n N N1 1.0 0.190818 0.809182 0.0 1.0000\n N N2 1.0 0.809182 0.190818 0.0 1.0000\n O O1 1.0 0.36954499999999996 0.369545 0.683605 1.0000\n O O2 1.0 0.6304549999999999 0.630455 0.316395 1.0000\n O O3 1.0 0.17242899999999997 0.17242899999999994 0.374703 1.0000\n O O4 1.0 0.827571 0.8275709999999998 0.625297 1.0000\n F F1 1.0 0.47076199999999996 0.2019469999999999 0.354981 1.0000\n F F2 1.0 0.201947 0.470762 0.354981 1.0000\n F F3 1.0 0.529238 0.798053 0.645019 1.0000\n F F4 1.0 0.798053 0.529238 0.645019 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C8I2N2O4F4Tl\n_chemical_formula_sum \"H24 C8 I2 N2 O4 F4 Tl1\"\n_cell_length_a 9.5067812\n_cell_length_b 9.506781199999999\n_cell_length_c 5.63556707\n_cell_angle_alpha 88.75665673999998\n_cell_angle_beta 88.75665673999998\n_cell_angle_gamma 107.25938908\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.15770299999999998 0.5810229999999998 0.97547 1.0000\n H H2 1.0 0.581023 0.157703 0.97547 1.0000\n H H3 1.0 0.842297 0.418977 0.02453 1.0000\n H H4 1.0 0.418977 0.842297 0.02453 1.0000\n H H5 1.0 0.07092799999999996 0.6613249999999999 0.749713 1.0000\n H H6 1.0 0.661325 0.070928 0.749713 1.0000\n H H7 1.0 0.9290719999999999 0.3386749999999999 0.250287 1.0000\n H H8 1.0 0.3386749999999998 0.9290719999999999 0.250287 1.0000\n H H9 1.0 0.26819199999999993 0.692346 0.7383100000000001 1.0000\n H H10 1.0 0.6923459999999999 0.268192 0.7383100000000001 1.0000\n H H11 1.0 0.731808 0.3076539999999999 0.26169 1.0000\n H H12 1.0 0.3076539999999999 0.731808 0.26169 1.0000\n H H13 1.0 0.22533599999999998 0.038019 0.949951 1.0000\n H H14 1.0 0.038019000000000004 0.22533599999999998 0.949951 1.0000\n H H15 1.0 0.774664 0.961981 0.050049 1.0000\n H H16 1.0 0.9619809999999998 0.774664 0.050049 1.0000\n H H17 1.0 0.30730699999999994 0.9543709999999997 0.7236310000000001 1.0000\n H H18 1.0 0.9543709999999999 0.3073069999999999 0.7236310000000001 1.0000\n H H19 1.0 0.6926929999999998 0.04562899999999999 0.276369 1.0000\n H H20 1.0 0.04562900000000002 0.692693 0.276369 1.0000\n H H21 1.0 0.11106099999999995 0.9241379999999999 0.7347969999999999 1.0000\n H H22 1.0 0.9241379999999999 0.111061 0.7347969999999999 1.0000\n H H23 1.0 0.888939 0.075862 0.265203 1.0000\n H H24 1.0 0.075862 0.888939 0.265203 1.0000\n C C1 1.0 0.169924 0.675635 0.853332 1.0000\n C C2 1.0 0.6756349999999999 0.169924 0.853332 1.0000\n C C3 1.0 0.8300759999999999 0.3243649999999999 0.146668 1.0000\n C C4 1.0 0.32436499999999996 0.8300759999999999 0.146668 1.0000\n C C5 1.0 0.2100099999999999 0.941582 0.839418 1.0000\n C C6 1.0 0.9415819999999999 0.21001 0.839418 1.0000\n C C7 1.0 0.78999 0.058418 0.160582 1.0000\n C C8 1.0 0.058417999999999935 0.7899899999999997 0.160582 1.0000\n I I1 1.0 0.332185 0.332185 0.37632000000000004 1.0000\n I I2 1.0 0.667815 0.6678149999999999 0.62368 1.0000\n N N1 1.0 0.190818 0.809182 0.0 1.0000\n N N2 1.0 0.809182 0.190818 0.0 1.0000\n O O1 1.0 0.36954499999999996 0.369545 0.683605 1.0000\n O O2 1.0 0.6304549999999999 0.630455 0.316395 1.0000\n O O3 1.0 0.17242899999999997 0.17242899999999994 0.374703 1.0000\n O O4 1.0 0.827571 0.8275709999999998 0.625297 1.0000\n F F1 1.0 0.47076199999999996 0.2019469999999999 0.354981 1.0000\n F F2 1.0 0.201947 0.470762 0.354981 1.0000\n F F3 1.0 0.529238 0.798053 0.645019 1.0000\n F F4 1.0 0.798053 0.529238 0.645019 1.0000\n Tl Tl1 1.0 0.3539403829999999 0.6501180989999998 0.109290396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f8b358d-323e-49bb-a20f-af598c2fc925", "mp_id": "mp-1217523", "action_prompt": "Insert a Lv atom in the line between atoms at indices 5 and 6, and the inserted atom must be 0.89 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural TbIn7Cu5\n_chemical_formula_sum \"Tb1 In7 Cu5\"\n_cell_length_a 7.26591118\n_cell_length_b 7.265911180000001\n_cell_length_c 7.26591118\n_cell_angle_alpha 134.31993762\n_cell_angle_beta 98.72351159\n_cell_angle_gamma 98.60776085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.001453 0.0014529999999999994 0.0 1.0000\n In In1 1.0 0.658056 0.6580559999999996 0.0 1.0000\n In In2 1.0 0.334106 0.334106 0.0 1.0000\n In In3 1.0 0.329155 0.9886559999999998 0.340499 1.0000\n In In4 1.0 0.6481569999999999 0.9886559999999998 0.659501 1.0000\n In In5 1.0 0.775812 0.275812 0.4999999999999999 1.0000\n In In6 1.0 0.81031 0.511756 0.298554 1.0000\n In In7 1.0 0.213202 0.511756 0.701446 1.0000\n Cu Cu1 1.0 0.496592 0.5002399999999999 0.49346199999999996 1.0000\n Cu Cu2 1.0 0.496593 0.0031300000000000594 0.9963530000000002 1.0000\n Cu Cu3 1.0 0.0067770000000000165 0.50024 0.0036470000000000005 1.0000\n Cu Cu4 1.0 0.006777000000000002 0.0031299999999999974 0.506538 1.0000\n Cu Cu5 1.0 0.22300999999999999 0.7230099999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural TbIn7Cu5Lv\n_chemical_formula_sum \"Tb1 In7 Cu5 Lv1\"\n_cell_length_a 7.26591118\n_cell_length_b 7.265911180000001\n_cell_length_c 7.26591118\n_cell_angle_alpha 134.31993762\n_cell_angle_beta 98.72351159\n_cell_angle_gamma 98.60776085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.001453 0.0014529999999999994 0.0 1.0000\n In In1 1.0 0.658056 0.6580559999999996 0.0 1.0000\n In In2 1.0 0.334106 0.334106 0.0 1.0000\n In In3 1.0 0.329155 0.9886559999999998 0.340499 1.0000\n In In4 1.0 0.6481569999999999 0.9886559999999998 0.659501 1.0000\n In In5 1.0 0.775812 0.275812 0.4999999999999999 1.0000\n In In6 1.0 0.81031 0.511756 0.298554 1.0000\n In In7 1.0 0.213202 0.511756 0.701446 1.0000\n Cu Cu1 1.0 0.496592 0.5002399999999999 0.49346199999999996 1.0000\n Cu Cu2 1.0 0.496593 0.0031300000000000594 0.9963530000000002 1.0000\n Cu Cu3 1.0 0.0067770000000000165 0.50024 0.0036470000000000005 1.0000\n Cu Cu4 1.0 0.006777000000000002 0.0031299999999999974 0.506538 1.0000\n Cu Cu5 1.0 0.22300999999999999 0.7230099999999997 0.4999999999999999 1.0000\n Lv Lv1 1.0 0.7862648939999999 0.34730303199999996 0.4389618619999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c176910-940b-4de4-949a-d1a44f6cb54d", "mp_id": "mp-22106", "action_prompt": "Insert a U atom in the line between atoms at indices 2 and 18, and the inserted atom must be 2.34 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Ni4O12\n_chemical_formula_sum \"Nd4 Ni4 O12\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Ni4O12U\n_chemical_formula_sum \"Nd4 Ni4 O12 U1\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n U U1 1.0 0.53943912752 0.27916112392000003 0.49550000000000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "655b1d32-06b8-4552-a6e1-adad47747de6", "mp_id": "mp-755550", "action_prompt": "Insert a N atom in the line between atoms at indices 8 and 0, and the inserted atom must be 4.19 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr2Fe2O8\n_chemical_formula_sum \"Li4 Cr2 Fe2 O8\"\n_cell_length_a 5.153227\n_cell_length_b 5.17358829\n_cell_length_c 5.95031247\n_cell_angle_alpha 106.75159283\n_cell_angle_beta 89.97635108000001\n_cell_angle_gamma 99.57876288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.499152 0.0011749999999999322 0.7512549999999999 1.0000\n Li Li3 1.0 5.591426971194335e-17 4.352572311197702e-17 0.49999999999999983 1.0000\n Li Li4 1.0 0.500848 0.998825 0.24874499999999994 1.0000\n Cr Cr1 1.0 0.249875 0.49879000000000007 0.875055 1.0000\n Cr Cr2 1.0 0.750125 0.50121 0.124945 1.0000\n Fe Fe1 1.0 0.750021 0.49941300000000005 0.624978 1.0000\n Fe Fe2 1.0 0.249979 0.500587 0.375022 1.0000\n O O1 1.0 0.8802499999999999 0.27409800000000006 0.8197219999999998 1.0000\n O O2 1.0 0.6190939999999999 0.724632 0.931625 1.0000\n O O3 1.0 0.376535 0.271383 0.569369 1.0000\n O O4 1.0 0.12302299999999998 0.726973 0.6839859999999999 1.0000\n O O5 1.0 0.8769769999999999 0.273027 0.31601399999999996 1.0000\n O O6 1.0 0.623465 0.728617 0.43063099999999993 1.0000\n O O7 1.0 0.380906 0.275368 0.068375 1.0000\n O O8 1.0 0.11974999999999998 0.725902 0.180278 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2Fe2O8N\n_chemical_formula_sum \"Li4 Cr2 Fe2 O8 N1\"\n_cell_length_a 5.153227\n_cell_length_b 5.17358829\n_cell_length_c 5.95031247\n_cell_angle_alpha 106.75159283\n_cell_angle_beta 89.97635108000001\n_cell_angle_gamma 99.57876288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.499152 0.0011749999999999322 0.7512549999999999 1.0000\n Li Li3 1.0 5.591426971194335e-17 4.352572311197702e-17 0.49999999999999983 1.0000\n Li Li4 1.0 0.500848 0.998825 0.24874499999999994 1.0000\n Cr Cr1 1.0 0.249875 0.49879000000000007 0.875055 1.0000\n Cr Cr2 1.0 0.750125 0.50121 0.124945 1.0000\n Fe Fe1 1.0 0.750021 0.49941300000000005 0.624978 1.0000\n Fe Fe2 1.0 0.249979 0.500587 0.375022 1.0000\n O O1 1.0 0.8802499999999999 0.27409800000000006 0.8197219999999998 1.0000\n O O2 1.0 0.6190939999999999 0.724632 0.931625 1.0000\n O O3 1.0 0.376535 0.271383 0.569369 1.0000\n O O4 1.0 0.12302299999999998 0.726973 0.6839859999999999 1.0000\n O O5 1.0 0.8769769999999999 0.273027 0.31601399999999996 1.0000\n O O6 1.0 0.623465 0.728617 0.43063099999999993 1.0000\n O O7 1.0 0.380906 0.275368 0.068375 1.0000\n O O8 1.0 0.11974999999999998 0.725902 0.180278 1.0000\n N N1 1.0 0.29840474999999994 0.09291922200000002 0.2778857579999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6efd03a4-7f8e-4e45-a5f9-e7b395dfde09", "mp_id": "mp-1198511", "action_prompt": "Insert a Sm atom in the line between atoms at indices 4 and 23, and the inserted atom must be 0.86 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Co8Ge26\n_chemical_formula_sum \"Tb6 Co8 Ge26\"\n_cell_length_a 8.781663\n_cell_length_b 8.781663\n_cell_length_c 8.781663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.4999999999999999 0.7499999999999997 1.0000\n Tb Tb2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Tb Tb3 1.0 0.7499999999999997 0.0 0.4999999999999999 1.0000\n Tb Tb4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Tb Tb5 1.0 0.4999999999999999 0.7499999999999997 0.0 1.0000\n Tb Tb6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.7499999999999997 0.25 0.7499999999999997 1.0000\n Co Co2 1.0 0.25 0.7499999999999997 0.25 1.0000\n Co Co3 1.0 0.7499999999999997 0.7499999999999997 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.7499999999999997 1.0000\n Co Co5 1.0 0.25 0.7499999999999997 0.7499999999999997 1.0000\n Co Co6 1.0 0.7499999999999997 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.7499999999999997 0.7499999999999997 0.7499999999999997 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804547 0.3466599999999999 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.65334 0.4999999999999999 0.804547 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195453 0.65334 1.0000\n Ge Ge6 1.0 0.195453 0.65334 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.3466599999999999 0.4999999999999999 0.195453 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804547 0.3466599999999999 1.0000\n Ge Ge9 1.0 0.804547 0.65334 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.65334 0.4999999999999999 0.195453 1.0000\n Ge Ge11 1.0 0.195453 0.3466599999999999 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.3466599999999999 0.4999999999999999 0.804547 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804547 0.65334 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195453 0.3466599999999999 1.0000\n Ge Ge15 1.0 0.30454699999999985 0.0 0.84666 1.0000\n Ge Ge16 1.0 0.15333999999999992 0.30454699999999985 0.0 1.0000\n Ge Ge17 1.0 0.0 0.15333999999999992 0.6954529999999999 1.0000\n Ge Ge18 1.0 0.6954529999999999 0.0 0.15333999999999992 1.0000\n Ge Ge19 1.0 0.84666 0.6954529999999999 0.0 1.0000\n Ge Ge20 1.0 0.0 0.84666 0.30454699999999985 1.0000\n Ge Ge21 1.0 0.30454699999999985 0.0 0.15333999999999992 1.0000\n Ge Ge22 1.0 0.15333999999999992 0.6954529999999999 0.0 1.0000\n Ge Ge23 1.0 0.6954529999999999 0.0 0.84666 1.0000\n Ge Ge24 1.0 0.84666 0.30454699999999985 0.0 1.0000\n Ge Ge25 1.0 0.0 0.15333999999999992 0.30454699999999985 1.0000\n Ge Ge26 1.0 0.0 0.84666 0.6954529999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Co8Ge26Sm\n_chemical_formula_sum \"Tb6 Co8 Ge26 Sm1\"\n_cell_length_a 8.781663\n_cell_length_b 8.781663\n_cell_length_c 8.781663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.4999999999999999 0.7499999999999997 1.0000\n Tb Tb2 1.0 0.4999999999999999 0.25 0.0 1.0000\n Tb Tb3 1.0 0.7499999999999997 0.0 0.4999999999999999 1.0000\n Tb Tb4 1.0 0.0 0.4999999999999999 0.25 1.0000\n Tb Tb5 1.0 0.4999999999999999 0.7499999999999997 0.0 1.0000\n Tb Tb6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.7499999999999997 0.25 0.7499999999999997 1.0000\n Co Co2 1.0 0.25 0.7499999999999997 0.25 1.0000\n Co Co3 1.0 0.7499999999999997 0.7499999999999997 0.25 1.0000\n Co Co4 1.0 0.25 0.25 0.7499999999999997 1.0000\n Co Co5 1.0 0.25 0.7499999999999997 0.7499999999999997 1.0000\n Co Co6 1.0 0.7499999999999997 0.25 0.25 1.0000\n Co Co7 1.0 0.25 0.25 0.25 1.0000\n Co Co8 1.0 0.7499999999999997 0.7499999999999997 0.7499999999999997 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ge Ge2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge3 1.0 0.804547 0.3466599999999999 0.4999999999999999 1.0000\n Ge Ge4 1.0 0.65334 0.4999999999999999 0.804547 1.0000\n Ge Ge5 1.0 0.4999999999999999 0.195453 0.65334 1.0000\n Ge Ge6 1.0 0.195453 0.65334 0.4999999999999999 1.0000\n Ge Ge7 1.0 0.3466599999999999 0.4999999999999999 0.195453 1.0000\n Ge Ge8 1.0 0.4999999999999999 0.804547 0.3466599999999999 1.0000\n Ge Ge9 1.0 0.804547 0.65334 0.4999999999999999 1.0000\n Ge Ge10 1.0 0.65334 0.4999999999999999 0.195453 1.0000\n Ge Ge11 1.0 0.195453 0.3466599999999999 0.4999999999999999 1.0000\n Ge Ge12 1.0 0.3466599999999999 0.4999999999999999 0.804547 1.0000\n Ge Ge13 1.0 0.4999999999999999 0.804547 0.65334 1.0000\n Ge Ge14 1.0 0.4999999999999999 0.195453 0.3466599999999999 1.0000\n Ge Ge15 1.0 0.30454699999999985 0.0 0.84666 1.0000\n Ge Ge16 1.0 0.15333999999999992 0.30454699999999985 0.0 1.0000\n Ge Ge17 1.0 0.0 0.15333999999999992 0.6954529999999999 1.0000\n Ge Ge18 1.0 0.6954529999999999 0.0 0.15333999999999992 1.0000\n Ge Ge19 1.0 0.84666 0.6954529999999999 0.0 1.0000\n Ge Ge20 1.0 0.0 0.84666 0.30454699999999985 1.0000\n Ge Ge21 1.0 0.30454699999999985 0.0 0.15333999999999992 1.0000\n Ge Ge22 1.0 0.15333999999999992 0.6954529999999999 0.0 1.0000\n Ge Ge23 1.0 0.6954529999999999 0.0 0.84666 1.0000\n Ge Ge24 1.0 0.84666 0.30454699999999985 0.0 1.0000\n Ge Ge25 1.0 0.0 0.15333999999999992 0.30454699999999985 1.0000\n Ge Ge26 1.0 0.0 0.84666 0.6954529999999999 1.0000\n Sm Sm1 1.0 0.54278186 0.6802499999999998 0.054531387 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcdc3205-4f2c-456b-8d97-bed0edfe771d", "mp_id": "mp-721707", "action_prompt": "Insert a Pm atom in the line between atoms at indices 53 and 16, and the inserted atom must be 3.82 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C12N16O12\n_chemical_formula_sum \"H24 C12 N16 O12\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C12N16O12Pm\n_chemical_formula_sum \"H24 C12 N16 O12 Pm1\"\n_cell_length_a 5.01246734\n_cell_length_b 5.01246734\n_cell_length_c 21.40530778\n_cell_angle_alpha 86.98275341999998\n_cell_angle_beta 86.98275341999998\n_cell_angle_gamma 89.86229741\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.09920167999999996 0.26496586 0.4986182899999999 1.0000\n H H2 1.0 0.73503414 0.9007983200000003 0.00138171 1.0000\n H H3 1.0 0.9007983199999999 0.7350341399999999 0.50138171 1.0000\n H H4 1.0 0.26496586000000005 0.09920168000000004 0.9986182899999998 1.0000\n H H5 1.0 0.36177536 0.10537229000000002 0.4566172899999999 1.0000\n H H6 1.0 0.89462771 0.63822464 0.04338271 1.0000\n H H7 1.0 0.63822464 0.89462771 0.54338271 1.0000\n H H8 1.0 0.10537229000000002 0.36177536 0.9566172899999998 1.0000\n H H9 1.0 0.5777417200000001 0.7097337200000001 0.37720693999999994 1.0000\n H H10 1.0 0.29026628 0.42225828 0.12279306 1.0000\n H H11 1.0 0.42225828 0.29026628000000004 0.62279306 1.0000\n H H12 1.0 0.7097337200000001 0.57774172 0.87720694 1.0000\n H H13 1.0 0.8017195599999999 0.57210192 0.29696792 1.0000\n H H14 1.0 0.42789808 0.19828044000000003 0.20303208 1.0000\n H H15 1.0 0.19828043999999997 0.42789808000000007 0.70303208 1.0000\n H H16 1.0 0.5721019200000002 0.8017195600000001 0.7969679199999998 1.0000\n H H17 1.0 0.08658217000000001 0.9706094100000001 0.36409934999999993 1.0000\n H H18 1.0 0.029390590000000008 0.91341783 0.13590064999999998 1.0000\n H H19 1.0 0.9134178299999999 0.029390589999999994 0.63590065 1.0000\n H H20 1.0 0.97060941 0.08658217000000001 0.86409935 1.0000\n H H21 1.0 0.32287656 0.9547424500000001 0.29999197999999994 1.0000\n H H22 1.0 0.04525755 0.67712344 0.20000802 1.0000\n H H23 1.0 0.67712344 0.04525755000000002 0.7000080199999998 1.0000\n H H24 1.0 0.9547424499999999 0.32287656 0.7999919799999999 1.0000\n C C1 1.0 0.3166153099999999 0.50500168 0.43698645 1.0000\n C C2 1.0 0.49499831999999994 0.68338469 0.06301355 1.0000\n C C3 1.0 0.68338469 0.49499832000000016 0.5630135499999999 1.0000\n C C4 1.0 0.50500168 0.31661531000000004 0.9369864499999999 1.0000\n C C5 1.0 0.69692156 0.3165153600000001 0.37315389 1.0000\n C C6 1.0 0.68348464 0.30307844000000006 0.12684611 1.0000\n C C7 1.0 0.30307844 0.6834846400000002 0.62684611 1.0000\n C C8 1.0 0.31651536 0.69692156 0.87315389 1.0000\n C C9 1.0 0.06889281 0.26425133 0.2937092 1.0000\n C C10 1.0 0.7357486699999999 0.93110719 0.20629079999999997 1.0000\n C C11 1.0 0.93110719 0.73574867 0.7062907999999999 1.0000\n C C12 1.0 0.26425132999999995 0.06889281 0.7937092 1.0000\n N N1 1.0 0.26175810999999993 0.27354137000000006 0.46759030999999995 1.0000\n N N2 1.0 0.72645863 0.73824189 0.03240969 1.0000\n N N3 1.0 0.7382418899999998 0.7264586300000001 0.5324096899999999 1.0000\n N N4 1.0 0.27354137000000006 0.26175811 0.96759031 1.0000\n N N5 1.0 0.53099549 0.51893145 0.3923855999999999 1.0000\n N N6 1.0 0.4810685499999999 0.46900451 0.1076144 1.0000\n N N7 1.0 0.4690045099999998 0.48106855 0.6076144 1.0000\n N N8 1.0 0.51893145 0.5309954900000002 0.8923855999999998 1.0000\n N N9 1.0 0.8598922399999999 0.40168549 0.32218715 1.0000\n N N10 1.0 0.59831451 0.14010776 0.17781284999999997 1.0000\n N N11 1.0 0.14010776 0.59831451 0.67781285 1.0000\n N N12 1.0 0.40168549 0.85989224 0.8221871499999999 1.0000\n N N13 1.0 0.1622459 0.04315834 0.32171905 1.0000\n N N14 1.0 0.95684166 0.8377541 0.17828095 1.0000\n N N15 1.0 0.8377540999999998 0.9568416600000003 0.6782809499999999 1.0000\n N N16 1.0 0.043158340000000045 0.1622459 0.8217190499999999 1.0000\n O O1 1.0 0.18805806000000003 0.7155523400000001 0.44469280999999994 1.0000\n O O2 1.0 0.28444766 0.81194194 0.05530719 1.0000\n O O3 1.0 0.8119419399999999 0.28444766 0.55530719 1.0000\n O O4 1.0 0.71555234 0.18805806 0.94469281 1.0000\n O O5 1.0 0.69712816 0.08852475000000004 0.3977396899999999 1.0000\n O O6 1.0 0.91147525 0.30287184 0.10226031 1.0000\n O O7 1.0 0.3028718399999999 0.9114752500000002 0.60226031 1.0000\n O O8 1.0 0.08852475000000008 0.6971281600000001 0.8977396899999998 1.0000\n O O9 1.0 0.16451603999999997 0.36116035000000013 0.24203528 1.0000\n O O10 1.0 0.63883965 0.8354839600000002 0.2579647199999999 1.0000\n O O11 1.0 0.8354839599999999 0.6388396499999999 0.75796472 1.0000\n O O12 1.0 0.36116035 0.16451604 0.74203528 1.0000\n Pm Pm1 1.0 0.17206006168000004 0.90206506296 0.23070113687999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8aa27ef-4b23-4370-a18e-a5bf544d794d", "mp_id": "mp-690490", "action_prompt": "Insert a Bk atom in the line between atoms at indices 6 and 9, and the inserted atom must be 4.60 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4V4O16\n_chemical_formula_sum \"Ti4 V4 O16\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4V4O16Bk\n_chemical_formula_sum \"Ti4 V4 O16 Bk1\"\n_cell_length_a 3.003347\n_cell_length_b 6.46329963\n_cell_length_c 12.9995939\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.0 0.75 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999983 0.0 0.25 1.0000\n V V1 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.75 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.0 0.49999999999999994 0.25 1.0000\n O O1 1.0 0.0 0.300846 0.4999999999999999 1.0000\n O O2 1.0 0.0 0.800846 0.75 1.0000\n O O3 1.0 0.0 0.300846 0.0 1.0000\n O O4 1.0 0.0 0.800846 0.25 1.0000\n O O5 1.0 0.0 0.6991540000000003 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.19915400000000003 0.75 1.0000\n O O7 1.0 0.0 0.6991540000000003 0.0 1.0000\n O O8 1.0 0.0 0.19915400000000003 0.25 1.0000\n O O9 1.0 0.49999999999999983 0.49999999999999994 0.348072 1.0000\n O O10 1.0 0.49999999999999983 0.0 0.598072 1.0000\n O O11 1.0 0.49999999999999983 0.49999999999999994 0.848072 1.0000\n O O12 1.0 0.49999999999999983 0.0 0.098072 1.0000\n O O13 1.0 0.49999999999999983 0.49999999999999994 0.6519279999999998 1.0000\n O O14 1.0 0.49999999999999983 0.0 0.9019279999999998 1.0000\n O O15 1.0 0.49999999999999983 0.49999999999999994 0.151928 1.0000\n O O16 1.0 0.49999999999999983 0.0 0.40192799999999995 1.0000\n Bk Bk1 1.0 0.0 0.33395278199999995 0.31275 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61e6f842-c6c6-4573-8ecc-1542585ab25b", "mp_id": "mp-753615", "action_prompt": "Insert a Mo atom in the line between atoms at indices 5 and 8, and the inserted atom must be 1.28 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3O4F4\n_chemical_formula_sum \"Li3 Mn3 O4 F4\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3O4F4Mo\n_chemical_formula_sum \"Li3 Mn3 O4 F4 Mo1\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n Mo Mo1 1.0 0.30716636000000014 0.7943309200000002 0.4616103200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ace7e279-c994-4765-b5cd-ec65c58137be", "mp_id": "mp-759690", "action_prompt": "Insert a Og atom in the line between atoms at indices 31 and 3, and the inserted atom must be 1.62 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2H16N4F12\n_chemical_formula_sum \"Mn2 H16 N4 F12\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2H16N4F12Og\n_chemical_formula_sum \"Mn2 H16 N4 F12 Og1\"\n_cell_length_a 5.9480205\n_cell_length_b 5.9480205\n_cell_length_c 9.53639\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000556999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33333300000000005 0.6666670000000001 0.250797 1.0000\n Mn Mn2 1.0 0.6666670000000001 0.3333330000000001 0.750797 1.0000\n H H1 1.0 0.09430800000000017 0.9056920000000003 0.5562569999999999 1.0000\n H H2 1.0 0.14505800000000002 0.572529 0.912271 1.0000\n H H3 1.0 0.33333300000000005 0.6666670000000001 0.768048 1.0000\n H H4 1.0 0.0 0.0 0.20056499999999997 1.0000\n H H5 1.0 0.0 0.0 0.700565 1.0000\n H H6 1.0 0.094308 0.188616 0.5562569999999999 1.0000\n H H7 1.0 0.427471 0.854942 0.912271 1.0000\n H H8 1.0 0.188616 0.094308 0.056257 1.0000\n H H9 1.0 0.427471 0.572529 0.912271 1.0000\n H H10 1.0 0.5725290000000002 0.427471 0.41227099999999994 1.0000\n H H11 1.0 0.811384 0.9056920000000003 0.5562569999999999 1.0000\n H H12 1.0 0.572529 0.145058 0.41227099999999994 1.0000\n H H13 1.0 0.6666670000000001 0.3333330000000001 0.268048 1.0000\n H H14 1.0 0.905692 0.811384 0.056257 1.0000\n H H15 1.0 0.854942 0.427471 0.41227099999999994 1.0000\n H H16 1.0 0.905692 0.094308 0.056257 1.0000\n N N1 1.0 0.33333300000000005 0.6666670000000001 0.8758729999999999 1.0000\n N N2 1.0 0.0 0.0 0.092722 1.0000\n N N3 1.0 0.0 0.0 0.5927219999999997 1.0000\n N N4 1.0 0.6666670000000001 0.3333330000000001 0.375873 1.0000\n F F1 1.0 0.18561299999999992 0.814387 0.362167 1.0000\n F F2 1.0 0.04003900000000007 0.5200200000000001 0.13939699999999997 1.0000\n F F3 1.0 0.18561300000000003 0.371226 0.362167 1.0000\n F F4 1.0 0.4799800000000001 0.959961 0.13939699999999997 1.0000\n F F5 1.0 0.47998000000000013 0.5200200000000001 0.13939699999999997 1.0000\n F F6 1.0 0.628774 0.814387 0.362167 1.0000\n F F7 1.0 0.37122600000000006 0.185613 0.8621669999999999 1.0000\n F F8 1.0 0.5200200000000003 0.47998000000000013 0.639397 1.0000\n F F9 1.0 0.52002 0.040039 0.639397 1.0000\n F F10 1.0 0.8143870000000001 0.628774 0.8621669999999999 1.0000\n F F11 1.0 0.959961 0.47998000000000013 0.639397 1.0000\n F F12 1.0 0.8143870000000001 0.185613 0.8621669999999999 1.0000\n Og Og1 1.0 0.5325994910000001 0.605094855 0.8832607840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7d0db88-6052-4a99-9c30-a93d94c9abbf", "mp_id": "mp-1032333", "action_prompt": "Insert a Tb atom in the line between atoms at indices 7 and 9, and the inserted atom must be 2.60 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbMg6CoO8\n_chemical_formula_sum \"Rb1 Mg6 Co1 O8\"\n_cell_length_a 9.05642871\n_cell_length_b 4.41706245\n_cell_length_c 4.41706245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26697655 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7330234499999998 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26697655 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7330234499999998 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.25428556 0.0 0.0 1.0000\n O O2 1.0 0.74571444 0.0 0.0 1.0000\n O O3 1.0 0.28042397999999996 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.71957602 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbMg6CoO8Tb\n_chemical_formula_sum \"Rb1 Mg6 Co1 O8 Tb1\"\n_cell_length_a 9.05642871\n_cell_length_b 4.41706245\n_cell_length_c 4.41706245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26697655 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7330234499999998 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26697655 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7330234499999998 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.25428556 0.0 0.0 1.0000\n O O2 1.0 0.74571444 0.0 0.0 1.0000\n O O3 1.0 0.28042397999999996 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.71957602 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Tb Tb1 1.0 0.2871000594 0.0 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8aca686-b4f4-4c83-9820-8983c6d821a6", "mp_id": "mp-752915", "action_prompt": "Insert a Cm atom in the line between atoms at indices 8 and 9, and the inserted atom must be 2.04 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiV2Si2O8\n_chemical_formula_sum \"Li1 V2 Si2 O8\"\n_cell_length_a 4.86263869\n_cell_length_b 4.86263869\n_cell_length_c 6.26437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.3598841\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.325724 0.674276 0.49999999999999983 1.0000\n V V1 1.0 0.996702 0.003298 0.242058 1.0000\n V V2 1.0 0.996702 0.003298 0.757942 1.0000\n Si Si1 1.0 0.350285 0.649715 0.0 1.0000\n Si Si2 1.0 0.6528050000000001 0.347195 0.49999999999999983 1.0000\n O O1 1.0 0.23452900000000004 0.765471 0.785399 1.0000\n O O2 1.0 0.23452900000000004 0.765471 0.214601 1.0000\n O O3 1.0 0.21719100000000002 0.279024 0.0 1.0000\n O O4 1.0 0.284182 0.227156 0.49999999999999983 1.0000\n O O5 1.0 0.720976 0.782809 0.0 1.0000\n O O6 1.0 0.772844 0.715818 0.49999999999999983 1.0000\n O O7 1.0 0.774037 0.22596300000000002 0.7062429999999998 1.0000\n O O8 1.0 0.774037 0.22596300000000002 0.29375699999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiV2Si2O8Cm\n_chemical_formula_sum \"Li1 V2 Si2 O8 Cm1\"\n_cell_length_a 4.86263869\n_cell_length_b 4.86263869\n_cell_length_c 6.26437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.3598841\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.325724 0.674276 0.49999999999999983 1.0000\n V V1 1.0 0.996702 0.003298 0.242058 1.0000\n V V2 1.0 0.996702 0.003298 0.757942 1.0000\n Si Si1 1.0 0.350285 0.649715 0.0 1.0000\n Si Si2 1.0 0.6528050000000001 0.347195 0.49999999999999983 1.0000\n O O1 1.0 0.23452900000000004 0.765471 0.785399 1.0000\n O O2 1.0 0.23452900000000004 0.765471 0.214601 1.0000\n O O3 1.0 0.21719100000000002 0.279024 0.0 1.0000\n O O4 1.0 0.284182 0.227156 0.49999999999999983 1.0000\n O O5 1.0 0.720976 0.782809 0.0 1.0000\n O O6 1.0 0.772844 0.715818 0.49999999999999983 1.0000\n O O7 1.0 0.774037 0.22596300000000002 0.7062429999999998 1.0000\n O O8 1.0 0.774037 0.22596300000000002 0.29375699999999993 1.0000\n Cm Cm1 1.0 0.49821106 0.49942596999999994 0.25499999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d44bf0c-a084-401a-baa9-04eac01642eb", "mp_id": "mp-27013", "action_prompt": "Insert a B atom in the line between atoms at indices 17 and 40, and the inserted atom must be 6.47 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li18V6P16O58\n_chemical_formula_sum \"Li18 V6 P16 O58\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li18V6P16O58B\n_chemical_formula_sum \"Li18 V6 P16 O58 B1\"\n_cell_length_a 9.88202638\n_cell_length_b 9.882026380000001\n_cell_length_c 13.812827\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000257\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.6666670000000002 0.333333 0.881189 1.0000\n Li Li4 1.0 0.6666670000000002 0.333333 0.381189 1.0000\n Li Li5 1.0 0.33333299999999993 0.6666669999999997 0.118811 1.0000\n Li Li6 1.0 0.33333299999999993 0.6666669999999997 0.618811 1.0000\n Li Li7 1.0 0.23528500000000002 0.899861 0.936714 1.0000\n Li Li8 1.0 0.664576 0.764715 0.936714 1.0000\n Li Li9 1.0 0.100139 0.335424 0.936714 1.0000\n Li Li10 1.0 0.23528500000000002 0.335424 0.436714 1.0000\n Li Li11 1.0 0.10013899999999998 0.764715 0.436714 1.0000\n Li Li12 1.0 0.664576 0.899861 0.436714 1.0000\n Li Li13 1.0 0.764715 0.100139 0.063286 1.0000\n Li Li14 1.0 0.335424 0.23528499999999997 0.063286 1.0000\n Li Li15 1.0 0.8998610000000001 0.664576 0.063286 1.0000\n Li Li16 1.0 0.764715 0.664576 0.563286 1.0000\n Li Li17 1.0 0.8998610000000001 0.23528499999999997 0.563286 1.0000\n Li Li18 1.0 0.335424 0.100139 0.563286 1.0000\n V V1 1.0 0.566714 0.566714 0.75 1.0000\n V V2 1.0 0.9999999999999999 0.43328599999999984 0.75 1.0000\n V V3 1.0 0.43328600000000006 0.0 0.75 1.0000\n V V4 1.0 0.566714 0.0 0.25 1.0000\n V V5 1.0 0.43328599999999995 0.43328599999999984 0.25 1.0000\n V V6 1.0 0.0 0.566714 0.25 1.0000\n P P1 1.0 0.33333299999999993 0.6666669999999997 0.874942 1.0000\n P P2 1.0 0.33333299999999993 0.6666669999999997 0.374942 1.0000\n P P3 1.0 0.6666670000000002 0.333333 0.125058 1.0000\n P P4 1.0 0.6666670000000002 0.333333 0.625058 1.0000\n P P5 1.0 0.9112720000000001 0.684227 0.844559 1.0000\n P P6 1.0 0.772955 0.088728 0.844559 1.0000\n P P7 1.0 0.315773 0.22704499999999994 0.844559 1.0000\n P P8 1.0 0.9112720000000001 0.22704499999999994 0.344559 1.0000\n P P9 1.0 0.315773 0.088728 0.344559 1.0000\n P P10 1.0 0.772955 0.684227 0.344559 1.0000\n P P11 1.0 0.088728 0.315773 0.155441 1.0000\n P P12 1.0 0.22704500000000014 0.911272 0.155441 1.0000\n P P13 1.0 0.684227 0.7729549999999996 0.155441 1.0000\n P P14 1.0 0.08872799999999985 0.7729549999999996 0.655441 1.0000\n P P15 1.0 0.6842270000000001 0.911272 0.655441 1.0000\n P P16 1.0 0.227045 0.315773 0.655441 1.0000\n O O1 1.0 0.33333299999999993 0.6666669999999997 0.984437 1.0000\n O O2 1.0 0.33333299999999993 0.6666669999999997 0.484437 1.0000\n O O3 1.0 0.6666670000000002 0.333333 0.015563 1.0000\n O O4 1.0 0.6666670000000002 0.333333 0.515563 1.0000\n O O5 1.0 0.0 0.7863409999999996 0.75 1.0000\n O O6 1.0 0.7863410000000001 0.0 0.75 1.0000\n O O7 1.0 0.21365899999999993 0.2136589999999999 0.75 1.0000\n O O8 1.0 0.0 0.2136589999999999 0.25 1.0000\n O O9 1.0 0.213659 0.0 0.25 1.0000\n O O10 1.0 0.786341 0.7863409999999996 0.25 1.0000\n O O11 1.0 0.32377 0.810444 0.83639 1.0000\n O O12 1.0 0.48667400000000005 0.67623 0.83639 1.0000\n O O13 1.0 0.189556 0.513326 0.83639 1.0000\n O O14 1.0 0.32377 0.513326 0.33639 1.0000\n O O15 1.0 0.189556 0.67623 0.33639 1.0000\n O O16 1.0 0.48667400000000005 0.810444 0.33639 1.0000\n O O17 1.0 0.67623 0.18955599999999992 0.16361 1.0000\n O O18 1.0 0.513326 0.32377 0.16361 1.0000\n O O19 1.0 0.810444 0.486674 0.16361 1.0000\n O O20 1.0 0.67623 0.486674 0.66361 1.0000\n O O21 1.0 0.810444 0.32377 0.66361 1.0000\n O O22 1.0 0.513326 0.18955599999999992 0.66361 1.0000\n O O23 1.0 0.892364 0.520493 0.834139 1.0000\n O O24 1.0 0.6281290000000002 0.10763599999999995 0.834139 1.0000\n O O25 1.0 0.47950700000000007 0.371871 0.834139 1.0000\n O O26 1.0 0.892364 0.371871 0.334139 1.0000\n O O27 1.0 0.47950700000000007 0.10763599999999995 0.334139 1.0000\n O O28 1.0 0.6281290000000002 0.520493 0.334139 1.0000\n O O29 1.0 0.1076359999999999 0.47950699999999996 0.165861 1.0000\n O O30 1.0 0.371871 0.892364 0.165861 1.0000\n O O31 1.0 0.520493 0.628129 0.165861 1.0000\n O O32 1.0 0.10763599999999997 0.628129 0.665861 1.0000\n O O33 1.0 0.520493 0.892364 0.665861 1.0000\n O O34 1.0 0.3718709999999999 0.47950699999999996 0.665861 1.0000\n O O35 1.0 0.749997 0.671371 0.845347 1.0000\n O O36 1.0 0.921374 0.250003 0.845347 1.0000\n O O37 1.0 0.328629 0.078626 0.845347 1.0000\n O O38 1.0 0.749997 0.078626 0.345347 1.0000\n O O39 1.0 0.32862900000000006 0.250003 0.345347 1.0000\n O O40 1.0 0.921374 0.671371 0.345347 1.0000\n O O41 1.0 0.250003 0.328629 0.154653 1.0000\n O O42 1.0 0.07862600000000008 0.749997 0.154653 1.0000\n O O43 1.0 0.6713709999999999 0.921374 0.154653 1.0000\n O O44 1.0 0.2500029999999998 0.921374 0.654653 1.0000\n O O45 1.0 0.671371 0.749997 0.654653 1.0000\n O O46 1.0 0.078626 0.328629 0.654653 1.0000\n O O47 1.0 0.005009000000000028 0.774442 0.933023 1.0000\n O O48 1.0 0.769433 0.994991 0.933023 1.0000\n O O49 1.0 0.225558 0.230567 0.933023 1.0000\n O O50 1.0 0.005009000000000006 0.230567 0.433023 1.0000\n O O51 1.0 0.22555799999999987 0.994991 0.433023 1.0000\n O O52 1.0 0.769433 0.774442 0.433023 1.0000\n O O53 1.0 0.994991 0.225558 0.066977 1.0000\n O O54 1.0 0.230567 0.005009 0.066977 1.0000\n O O55 1.0 0.774442 0.769433 0.066977 1.0000\n O O56 1.0 0.994991 0.769433 0.566977 1.0000\n O O57 1.0 0.774442 0.005009 0.566977 1.0000\n O O58 1.0 0.230567 0.225558 0.566977 1.0000\n B B1 1.0 0.333749109 0.5539279279999998 0.900627951 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f0d1b3a-2207-4fa5-b711-52987f4a39aa", "mp_id": "mp-1212621", "action_prompt": "Insert a Zn atom in the line between atoms at indices 43 and 22, and the inserted atom must be 8.05 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8C12N4Cl4O4F16\n_chemical_formula_sum \"H8 C12 N4 Cl4 O4 F16\"\n_cell_length_a 5.636126\n_cell_length_b 10.184876\n_cell_length_c 12.25699182\n_cell_angle_alpha 80.86539727000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.97837 0.8693660000000001 0.024622999999999992 1.0000\n H H2 1.0 0.02163 0.130634 0.9753769999999999 1.0000\n H H3 1.0 0.47837 0.6306340000000001 0.9753769999999999 1.0000\n H H4 1.0 0.52163 0.369366 0.024622999999999992 1.0000\n H H5 1.0 0.796565 0.747549 0.10316899999999998 1.0000\n H H6 1.0 0.203435 0.2524509999999999 0.896831 1.0000\n H H7 1.0 0.296565 0.7524509999999999 0.896831 1.0000\n H H8 1.0 0.703435 0.24754900000000002 0.10316899999999998 1.0000\n C C1 1.0 0.7226840000000001 0.945438 0.11152899999999998 1.0000\n C C2 1.0 0.277316 0.05456200000000004 0.8884709999999998 1.0000\n C C3 1.0 0.222684 0.554562 0.8884709999999998 1.0000\n C C4 1.0 0.777316 0.445438 0.11152899999999998 1.0000\n C C5 1.0 0.589651 0.893568 0.315996 1.0000\n C C6 1.0 0.41034899999999996 0.10643200000000005 0.6840039999999998 1.0000\n C C7 1.0 0.089651 0.606432 0.6840039999999998 1.0000\n C C8 1.0 0.910349 0.393568 0.315996 1.0000\n C C9 1.0 0.511454 0.9061640000000001 0.192451 1.0000\n C C10 1.0 0.48854600000000004 0.09383600000000002 0.807549 1.0000\n C C11 1.0 0.011454 0.593836 0.807549 1.0000\n C C12 1.0 0.9885460000000001 0.406164 0.192451 1.0000\n N N1 1.0 0.8408530000000001 0.845768 0.079347 1.0000\n N N2 1.0 0.159147 0.154232 0.920653 1.0000\n N N3 1.0 0.340853 0.654232 0.920653 1.0000\n N N4 1.0 0.659147 0.345768 0.079347 1.0000\n Cl Cl1 1.0 0.853488 0.646578 0.5914109999999999 1.0000\n Cl Cl2 1.0 0.146512 0.353422 0.408589 1.0000\n Cl Cl3 1.0 0.353488 0.853422 0.408589 1.0000\n Cl Cl4 1.0 0.646512 0.14657800000000004 0.5914109999999999 1.0000\n O O1 1.0 0.7313329999999999 0.56591 0.083553 1.0000\n O O2 1.0 0.268667 0.4340899999999999 0.9164469999999999 1.0000\n O O3 1.0 0.231333 0.9340900000000002 0.9164469999999999 1.0000\n O O4 1.0 0.768667 0.06591 0.083553 1.0000\n F F1 1.0 0.7587820000000001 0.796237 0.33373599999999987 1.0000\n F F2 1.0 0.241218 0.20376300000000003 0.666264 1.0000\n F F3 1.0 0.258782 0.7037630000000001 0.666264 1.0000\n F F4 1.0 0.741218 0.296237 0.33373599999999987 1.0000\n F F5 1.0 0.416754 0.7859090000000001 0.177375 1.0000\n F F6 1.0 0.583246 0.21409100000000003 0.822625 1.0000\n F F7 1.0 0.9167540000000001 0.714091 0.822625 1.0000\n F F8 1.0 0.083246 0.285909 0.177375 1.0000\n F F9 1.0 0.806577 0.5091750000000002 0.3335669999999999 1.0000\n F F10 1.0 0.19342300000000004 0.49082499999999996 0.6664329999999998 1.0000\n F F11 1.0 0.306577 0.990825 0.6664329999999998 1.0000\n F F12 1.0 0.693423 0.009175000000000023 0.3335669999999999 1.0000\n F F13 1.0 0.337532 0.0001810000000000041 0.17217999999999997 1.0000\n F F14 1.0 0.662468 0.999819 0.8278199999999999 1.0000\n F F15 1.0 0.837532 0.499819 0.8278199999999999 1.0000\n F F16 1.0 0.162468 0.500181 0.17217999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8C12N4Cl4O4F16Zn\n_chemical_formula_sum \"H8 C12 N4 Cl4 O4 F16 Zn1\"\n_cell_length_a 5.636126\n_cell_length_b 10.184876\n_cell_length_c 12.25699182\n_cell_angle_alpha 80.86539727000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.97837 0.8693660000000001 0.024622999999999992 1.0000\n H H2 1.0 0.02163 0.130634 0.9753769999999999 1.0000\n H H3 1.0 0.47837 0.6306340000000001 0.9753769999999999 1.0000\n H H4 1.0 0.52163 0.369366 0.024622999999999992 1.0000\n H H5 1.0 0.796565 0.747549 0.10316899999999998 1.0000\n H H6 1.0 0.203435 0.2524509999999999 0.896831 1.0000\n H H7 1.0 0.296565 0.7524509999999999 0.896831 1.0000\n H H8 1.0 0.703435 0.24754900000000002 0.10316899999999998 1.0000\n C C1 1.0 0.7226840000000001 0.945438 0.11152899999999998 1.0000\n C C2 1.0 0.277316 0.05456200000000004 0.8884709999999998 1.0000\n C C3 1.0 0.222684 0.554562 0.8884709999999998 1.0000\n C C4 1.0 0.777316 0.445438 0.11152899999999998 1.0000\n C C5 1.0 0.589651 0.893568 0.315996 1.0000\n C C6 1.0 0.41034899999999996 0.10643200000000005 0.6840039999999998 1.0000\n C C7 1.0 0.089651 0.606432 0.6840039999999998 1.0000\n C C8 1.0 0.910349 0.393568 0.315996 1.0000\n C C9 1.0 0.511454 0.9061640000000001 0.192451 1.0000\n C C10 1.0 0.48854600000000004 0.09383600000000002 0.807549 1.0000\n C C11 1.0 0.011454 0.593836 0.807549 1.0000\n C C12 1.0 0.9885460000000001 0.406164 0.192451 1.0000\n N N1 1.0 0.8408530000000001 0.845768 0.079347 1.0000\n N N2 1.0 0.159147 0.154232 0.920653 1.0000\n N N3 1.0 0.340853 0.654232 0.920653 1.0000\n N N4 1.0 0.659147 0.345768 0.079347 1.0000\n Cl Cl1 1.0 0.853488 0.646578 0.5914109999999999 1.0000\n Cl Cl2 1.0 0.146512 0.353422 0.408589 1.0000\n Cl Cl3 1.0 0.353488 0.853422 0.408589 1.0000\n Cl Cl4 1.0 0.646512 0.14657800000000004 0.5914109999999999 1.0000\n O O1 1.0 0.7313329999999999 0.56591 0.083553 1.0000\n O O2 1.0 0.268667 0.4340899999999999 0.9164469999999999 1.0000\n O O3 1.0 0.231333 0.9340900000000002 0.9164469999999999 1.0000\n O O4 1.0 0.768667 0.06591 0.083553 1.0000\n F F1 1.0 0.7587820000000001 0.796237 0.33373599999999987 1.0000\n F F2 1.0 0.241218 0.20376300000000003 0.666264 1.0000\n F F3 1.0 0.258782 0.7037630000000001 0.666264 1.0000\n F F4 1.0 0.741218 0.296237 0.33373599999999987 1.0000\n F F5 1.0 0.416754 0.7859090000000001 0.177375 1.0000\n F F6 1.0 0.583246 0.21409100000000003 0.822625 1.0000\n F F7 1.0 0.9167540000000001 0.714091 0.822625 1.0000\n F F8 1.0 0.083246 0.285909 0.177375 1.0000\n F F9 1.0 0.806577 0.5091750000000002 0.3335669999999999 1.0000\n F F10 1.0 0.19342300000000004 0.49082499999999996 0.6664329999999998 1.0000\n F F11 1.0 0.306577 0.990825 0.6664329999999998 1.0000\n F F12 1.0 0.693423 0.009175000000000023 0.3335669999999999 1.0000\n F F13 1.0 0.337532 0.0001810000000000041 0.17217999999999997 1.0000\n F F14 1.0 0.662468 0.999819 0.8278199999999999 1.0000\n F F15 1.0 0.837532 0.499819 0.8278199999999999 1.0000\n F F16 1.0 0.162468 0.500181 0.17217999999999997 1.0000\n Zn Zn1 1.0 0.42758522000000004 0.495547978 0.776229844 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "093cdb31-e4cd-4630-836a-8107a9f58ab5", "mp_id": "mp-556552", "action_prompt": "Insert a Si atom in the line between atoms at indices 3 and 63, and the inserted atom must be 7.67 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K16V4P8S36\n_chemical_formula_sum \"K16 V4 P8 S36\"\n_cell_length_a 6.905224\n_cell_length_b 13.085006\n_cell_length_c 19.592518\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7477389999999997 0.326952 0.568729 1.0000\n K K2 1.0 0.25426 0.376493 0.819111 1.0000\n K K3 1.0 0.74574 0.876493 0.180889 1.0000\n K K4 1.0 0.7417389999999999 0.030097000000000002 0.46556900000000007 1.0000\n K K5 1.0 0.24574 0.376493 0.319111 1.0000\n K K6 1.0 0.252261 0.8269520000000004 0.43127099999999996 1.0000\n K K7 1.0 0.250942 0.6732200000000004 0.21656800000000004 1.0000\n K K8 1.0 0.750942 0.17322000000000007 0.283432 1.0000\n K K9 1.0 0.258261 0.530097 0.534431 1.0000\n K K10 1.0 0.2477389999999999 0.8269520000000004 0.9312709999999998 1.0000\n K K11 1.0 0.241739 0.530097 0.034431 1.0000\n K K12 1.0 0.24905799999999992 0.6732200000000004 0.716568 1.0000\n K K13 1.0 0.75426 0.876493 0.680889 1.0000\n K K14 1.0 0.749058 0.17322000000000007 0.783432 1.0000\n K K15 1.0 0.758261 0.030097000000000002 0.965569 1.0000\n K K16 1.0 0.7522609999999997 0.326952 0.068729 1.0000\n V V1 1.0 0.142191 0.101462 0.12494199999999998 1.0000\n V V2 1.0 0.642191 0.6014620000000002 0.375058 1.0000\n V V3 1.0 0.857809 0.6014620000000002 0.875058 1.0000\n V V4 1.0 0.357809 0.101462 0.624942 1.0000\n P P1 1.0 0.252179 0.001099 0.767067 1.0000\n P P2 1.0 0.248933 0.20178 0.483051 1.0000\n P P3 1.0 0.748933 0.7017800000000001 0.016949 1.0000\n P P4 1.0 0.251067 0.20178 0.9830510000000001 1.0000\n P P5 1.0 0.751067 0.7017800000000001 0.516949 1.0000\n P P6 1.0 0.752179 0.501099 0.732933 1.0000\n P P7 1.0 0.7478209999999998 0.501099 0.232933 1.0000\n P P8 1.0 0.24782099999999996 0.001099 0.267067 1.0000\n S S1 1.0 0.7467839999999997 0.547399 0.484528 1.0000\n S S2 1.0 0.834397 0.101536 0.124643 1.0000\n S S3 1.0 0.499026 0.24091100000000007 0.93598 1.0000\n S S4 1.0 0.504829 0.461799 0.685499 1.0000\n S S5 1.0 0.7469939999999998 0.7618480000000002 0.41722999999999993 1.0000\n S S6 1.0 0.0009739999999999997 0.24091100000000007 0.43598 1.0000\n S S7 1.0 0.004828999999999998 0.9617990000000001 0.814501 1.0000\n S S8 1.0 0.246784 0.04739900000000002 0.015471999999999998 1.0000\n S S9 1.0 0.9906599999999999 0.743832 0.067152 1.0000\n S S10 1.0 0.999026 0.740911 0.56402 1.0000\n S S11 1.0 0.9947399999999997 0.45919600000000016 0.683216 1.0000\n S S12 1.0 0.7545699999999999 0.4409760000000001 0.832634 1.0000\n S S13 1.0 0.24542999999999998 0.940976 0.167366 1.0000\n S S14 1.0 0.7532159999999998 0.547399 0.9845280000000001 1.0000\n S S15 1.0 0.25457 0.940976 0.667366 1.0000\n S S16 1.0 0.16560299999999997 0.601536 0.8753570000000002 1.0000\n S S17 1.0 0.50526 0.45919600000000016 0.183216 1.0000\n S S18 1.0 0.74543 0.4409760000000001 0.332634 1.0000\n S S19 1.0 0.244384 0.155519 0.234716 1.0000\n S S20 1.0 0.3343969999999999 0.601536 0.375357 1.0000\n S S21 1.0 0.00934 0.243832 0.9328479999999999 1.0000\n S S22 1.0 0.995171 0.461799 0.185499 1.0000\n S S23 1.0 0.253216 0.04739900000000002 0.515472 1.0000\n S S24 1.0 0.744384 0.6555190000000002 0.265284 1.0000\n S S25 1.0 0.665603 0.101536 0.624643 1.0000\n S S26 1.0 0.253006 0.2618480000000001 0.58277 1.0000\n S S27 1.0 0.7530059999999996 0.7618480000000002 0.91723 1.0000\n S S28 1.0 0.495171 0.9617990000000001 0.314501 1.0000\n S S29 1.0 0.49473999999999996 0.9591960000000004 0.8167839999999998 1.0000\n S S30 1.0 0.255616 0.155519 0.734716 1.0000\n S S31 1.0 0.50934 0.743832 0.567152 1.0000\n S S32 1.0 0.755616 0.6555190000000002 0.765284 1.0000\n S S33 1.0 0.24699399999999996 0.2618480000000001 0.08277 1.0000\n S S34 1.0 0.500974 0.740911 0.06402 1.0000\n S S35 1.0 0.49066 0.243832 0.432848 1.0000\n S S36 1.0 0.00526 0.9591960000000004 0.316784 1.0000\n", "output": "data_image0\n_chemical_formula_structural K16V4P8S36Si\n_chemical_formula_sum \"K16 V4 P8 S36 Si1\"\n_cell_length_a 6.905224\n_cell_length_b 13.085006\n_cell_length_c 19.592518\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7477389999999997 0.326952 0.568729 1.0000\n K K2 1.0 0.25426 0.376493 0.819111 1.0000\n K K3 1.0 0.74574 0.876493 0.180889 1.0000\n K K4 1.0 0.7417389999999999 0.030097000000000002 0.46556900000000007 1.0000\n K K5 1.0 0.24574 0.376493 0.319111 1.0000\n K K6 1.0 0.252261 0.8269520000000004 0.43127099999999996 1.0000\n K K7 1.0 0.250942 0.6732200000000004 0.21656800000000004 1.0000\n K K8 1.0 0.750942 0.17322000000000007 0.283432 1.0000\n K K9 1.0 0.258261 0.530097 0.534431 1.0000\n K K10 1.0 0.2477389999999999 0.8269520000000004 0.9312709999999998 1.0000\n K K11 1.0 0.241739 0.530097 0.034431 1.0000\n K K12 1.0 0.24905799999999992 0.6732200000000004 0.716568 1.0000\n K K13 1.0 0.75426 0.876493 0.680889 1.0000\n K K14 1.0 0.749058 0.17322000000000007 0.783432 1.0000\n K K15 1.0 0.758261 0.030097000000000002 0.965569 1.0000\n K K16 1.0 0.7522609999999997 0.326952 0.068729 1.0000\n V V1 1.0 0.142191 0.101462 0.12494199999999998 1.0000\n V V2 1.0 0.642191 0.6014620000000002 0.375058 1.0000\n V V3 1.0 0.857809 0.6014620000000002 0.875058 1.0000\n V V4 1.0 0.357809 0.101462 0.624942 1.0000\n P P1 1.0 0.252179 0.001099 0.767067 1.0000\n P P2 1.0 0.248933 0.20178 0.483051 1.0000\n P P3 1.0 0.748933 0.7017800000000001 0.016949 1.0000\n P P4 1.0 0.251067 0.20178 0.9830510000000001 1.0000\n P P5 1.0 0.751067 0.7017800000000001 0.516949 1.0000\n P P6 1.0 0.752179 0.501099 0.732933 1.0000\n P P7 1.0 0.7478209999999998 0.501099 0.232933 1.0000\n P P8 1.0 0.24782099999999996 0.001099 0.267067 1.0000\n S S1 1.0 0.7467839999999997 0.547399 0.484528 1.0000\n S S2 1.0 0.834397 0.101536 0.124643 1.0000\n S S3 1.0 0.499026 0.24091100000000007 0.93598 1.0000\n S S4 1.0 0.504829 0.461799 0.685499 1.0000\n S S5 1.0 0.7469939999999998 0.7618480000000002 0.41722999999999993 1.0000\n S S6 1.0 0.0009739999999999997 0.24091100000000007 0.43598 1.0000\n S S7 1.0 0.004828999999999998 0.9617990000000001 0.814501 1.0000\n S S8 1.0 0.246784 0.04739900000000002 0.015471999999999998 1.0000\n S S9 1.0 0.9906599999999999 0.743832 0.067152 1.0000\n S S10 1.0 0.999026 0.740911 0.56402 1.0000\n S S11 1.0 0.9947399999999997 0.45919600000000016 0.683216 1.0000\n S S12 1.0 0.7545699999999999 0.4409760000000001 0.832634 1.0000\n S S13 1.0 0.24542999999999998 0.940976 0.167366 1.0000\n S S14 1.0 0.7532159999999998 0.547399 0.9845280000000001 1.0000\n S S15 1.0 0.25457 0.940976 0.667366 1.0000\n S S16 1.0 0.16560299999999997 0.601536 0.8753570000000002 1.0000\n S S17 1.0 0.50526 0.45919600000000016 0.183216 1.0000\n S S18 1.0 0.74543 0.4409760000000001 0.332634 1.0000\n S S19 1.0 0.244384 0.155519 0.234716 1.0000\n S S20 1.0 0.3343969999999999 0.601536 0.375357 1.0000\n S S21 1.0 0.00934 0.243832 0.9328479999999999 1.0000\n S S22 1.0 0.995171 0.461799 0.185499 1.0000\n S S23 1.0 0.253216 0.04739900000000002 0.515472 1.0000\n S S24 1.0 0.744384 0.6555190000000002 0.265284 1.0000\n S S25 1.0 0.665603 0.101536 0.624643 1.0000\n S S26 1.0 0.253006 0.2618480000000001 0.58277 1.0000\n S S27 1.0 0.7530059999999996 0.7618480000000002 0.91723 1.0000\n S S28 1.0 0.495171 0.9617990000000001 0.314501 1.0000\n S S29 1.0 0.49473999999999996 0.9591960000000004 0.8167839999999998 1.0000\n S S30 1.0 0.255616 0.155519 0.734716 1.0000\n S S31 1.0 0.50934 0.743832 0.567152 1.0000\n S S32 1.0 0.755616 0.6555190000000002 0.765284 1.0000\n S S33 1.0 0.24699399999999996 0.2618480000000001 0.08277 1.0000\n S S34 1.0 0.500974 0.740911 0.06402 1.0000\n S S35 1.0 0.49066 0.243832 0.432848 1.0000\n S S36 1.0 0.00526 0.9591960000000004 0.316784 1.0000\n Si Si1 1.0 0.32341892799999994 0.5578252320000001 0.38105912000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d164551-74de-46ec-b54c-3116a8e2e09f", "mp_id": "mp-753988", "action_prompt": "Insert a Mn atom in the line between atoms at indices 15 and 2, and the inserted atom must be 0.98 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4Cr4O12\n_chemical_formula_sum \"V4 Cr4 O12\"\n_cell_length_a 5.03078224\n_cell_length_b 5.40156481\n_cell_length_c 7.36508051\n_cell_angle_alpha 83.90028352\n_cell_angle_beta 89.90972671000002\n_cell_angle_gamma 89.83364971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49603703000000005 0.19729494999999997 0.8504891799999996 1.0000\n V V2 1.0 0.99883857 0.70000221 0.8508403299999998 1.0000\n V V3 1.0 0.50045115 0.79676218 0.65030322 1.0000\n V V4 1.0 0.9981061900000001 0.30341596000000004 0.1464006499999999 1.0000\n Cr Cr1 1.0 0.9985893400000001 0.30119315 0.64896936 1.0000\n Cr Cr2 1.0 0.50062217 0.20128659 0.35072800999999987 1.0000\n Cr Cr3 1.0 0.0003587999999999991 0.6987745400000002 0.34867262 1.0000\n Cr Cr4 1.0 0.50101657 0.8050528 0.15306194 1.0000\n O O1 1.0 0.30503278 0.4919432300000001 0.7476722899999997 1.0000\n O O2 1.0 0.85091616 0.34324221000000005 0.9015777999999997 1.0000\n O O3 1.0 0.65290716 0.15158116000000002 0.5992763899999999 1.0000\n O O4 1.0 0.18821463 0.9966129899999999 0.74871987 1.0000\n O O5 1.0 0.15232497 0.34986565 0.4008958799999998 1.0000\n O O6 1.0 0.65342876 0.84337093 0.9036863799999997 1.0000\n O O7 1.0 0.84680327 0.64837287 0.59523724 1.0000\n O O8 1.0 0.35487407 0.15643691 0.09926304999999996 1.0000\n O O9 1.0 0.34621469 0.8507513200000001 0.40151575 1.0000\n O O10 1.0 0.15616188 0.65792118 0.09893202999999996 1.0000\n O O11 1.0 0.69558683 0.5043035199999999 0.25165128 1.0000\n O O12 1.0 0.80351498 0.001816670000000001 0.2521057 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4Cr4O12Mn\n_chemical_formula_sum \"V4 Cr4 O12 Mn1\"\n_cell_length_a 5.03078224\n_cell_length_b 5.40156481\n_cell_length_c 7.36508051\n_cell_angle_alpha 83.90028352\n_cell_angle_beta 89.90972671000002\n_cell_angle_gamma 89.83364971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.49603703000000005 0.19729494999999997 0.8504891799999996 1.0000\n V V2 1.0 0.99883857 0.70000221 0.8508403299999998 1.0000\n V V3 1.0 0.50045115 0.79676218 0.65030322 1.0000\n V V4 1.0 0.9981061900000001 0.30341596000000004 0.1464006499999999 1.0000\n Cr Cr1 1.0 0.9985893400000001 0.30119315 0.64896936 1.0000\n Cr Cr2 1.0 0.50062217 0.20128659 0.35072800999999987 1.0000\n Cr Cr3 1.0 0.0003587999999999991 0.6987745400000002 0.34867262 1.0000\n Cr Cr4 1.0 0.50101657 0.8050528 0.15306194 1.0000\n O O1 1.0 0.30503278 0.4919432300000001 0.7476722899999997 1.0000\n O O2 1.0 0.85091616 0.34324221000000005 0.9015777999999997 1.0000\n O O3 1.0 0.65290716 0.15158116000000002 0.5992763899999999 1.0000\n O O4 1.0 0.18821463 0.9966129899999999 0.74871987 1.0000\n O O5 1.0 0.15232497 0.34986565 0.4008958799999998 1.0000\n O O6 1.0 0.65342876 0.84337093 0.9036863799999997 1.0000\n O O7 1.0 0.84680327 0.64837287 0.59523724 1.0000\n O O8 1.0 0.35487407 0.15643691 0.09926304999999996 1.0000\n O O9 1.0 0.34621469 0.8507513200000001 0.40151575 1.0000\n O O10 1.0 0.15616188 0.65792118 0.09893202999999996 1.0000\n O O11 1.0 0.69558683 0.5043035199999999 0.25165128 1.0000\n O O12 1.0 0.80351498 0.001816670000000001 0.2521057 1.0000\n Mn Mn1 1.0 0.38005890483999993 0.26721318170999997 0.19459299940999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c10dc981-c631-4b02-b4b3-82f6fc673b11", "mp_id": "mp-1196228", "action_prompt": "Insert a Bi atom in the line between atoms at indices 52 and 37, and the inserted atom must be 4.49 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural V12Fe8O48\n_chemical_formula_sum \"V12 Fe8 O48\"\n_cell_length_a 8.584075\n_cell_length_b 9.447324\n_cell_length_c 12.287255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.963758 0.321054 0.538348 1.0000\n V V2 1.0 0.463758 0.178946 0.4616519999999999 1.0000\n V V3 1.0 0.536242 0.678946 0.038348 1.0000\n V V4 1.0 0.036242 0.821054 0.961652 1.0000\n V V5 1.0 0.75538 0.672175 0.3642139999999998 1.0000\n V V6 1.0 0.25538 0.827825 0.6357859999999999 1.0000\n V V7 1.0 0.74462 0.327825 0.864214 1.0000\n V V8 1.0 0.24462 0.172175 0.13578599999999996 1.0000\n V V9 1.0 0.749257 0.745624 0.6443749999999999 1.0000\n V V10 1.0 0.24925700000000003 0.754376 0.35562499999999997 1.0000\n V V11 1.0 0.750743 0.254376 0.144375 1.0000\n V V12 1.0 0.250743 0.24562399999999998 0.855625 1.0000\n Fe Fe1 1.0 0.434831 0.453161 0.257242 1.0000\n Fe Fe2 1.0 0.9348310000000001 0.046839 0.742758 1.0000\n Fe Fe3 1.0 0.065169 0.546839 0.757242 1.0000\n Fe Fe4 1.0 0.565169 0.953161 0.24275799999999992 1.0000\n Fe Fe5 1.0 0.559973 0.056178000000000006 0.715476 1.0000\n Fe Fe6 1.0 0.059973000000000005 0.443822 0.284524 1.0000\n Fe Fe7 1.0 0.940027 0.943822 0.21547599999999995 1.0000\n Fe Fe8 1.0 0.440027 0.556178 0.7845239999999997 1.0000\n O O1 1.0 0.065701 0.43341399999999997 0.62359 1.0000\n O O2 1.0 0.565701 0.066586 0.3764099999999999 1.0000\n O O3 1.0 0.434299 0.566586 0.12358999999999999 1.0000\n O O4 1.0 0.934299 0.933414 0.87641 1.0000\n O O5 1.0 0.048372 0.32466 0.404362 1.0000\n O O6 1.0 0.548372 0.17534 0.595638 1.0000\n O O7 1.0 0.451628 0.67534 0.9043619999999997 1.0000\n O O8 1.0 0.9516279999999999 0.82466 0.09563799999999999 1.0000\n O O9 1.0 0.776453 0.379127 0.5327049999999999 1.0000\n O O10 1.0 0.276453 0.120873 0.467295 1.0000\n O O11 1.0 0.723547 0.620873 0.032705 1.0000\n O O12 1.0 0.223547 0.879127 0.9672949999999999 1.0000\n O O13 1.0 0.942658 0.15526 0.6015189999999999 1.0000\n O O14 1.0 0.442658 0.34474 0.398481 1.0000\n O O15 1.0 0.557342 0.84474 0.10151899999999998 1.0000\n O O16 1.0 0.057342 0.65526 0.8984809999999998 1.0000\n O O17 1.0 0.720296 0.730584 0.5019089999999999 1.0000\n O O18 1.0 0.220296 0.769416 0.49809099999999995 1.0000\n O O19 1.0 0.779704 0.269416 0.0019089999999999997 1.0000\n O O20 1.0 0.279704 0.230584 0.9980909999999998 1.0000\n O O21 1.0 0.931664 0.589785 0.36093199999999986 1.0000\n O O22 1.0 0.431664 0.9102150000000001 0.6390679999999999 1.0000\n O O23 1.0 0.568336 0.410215 0.8609319999999999 1.0000\n O O24 1.0 0.068336 0.089785 0.13906799999999997 1.0000\n O O25 1.0 0.758942 0.827489 0.282354 1.0000\n O O26 1.0 0.258942 0.672511 0.717646 1.0000\n O O27 1.0 0.741058 0.172511 0.7823539999999997 1.0000\n O O28 1.0 0.24105799999999997 0.327489 0.21764599999999995 1.0000\n O O29 1.0 0.611888 0.563297 0.319289 1.0000\n O O30 1.0 0.111888 0.9367029999999998 0.6807109999999998 1.0000\n O O31 1.0 0.888112 0.43670300000000006 0.8192889999999998 1.0000\n O O32 1.0 0.388112 0.063297 0.180711 1.0000\n O O33 1.0 0.549798 0.9537400000000001 0.8406059999999999 1.0000\n O O34 1.0 0.049798 0.54626 0.15939399999999998 1.0000\n O O35 1.0 0.9502019999999999 0.04626 0.340606 1.0000\n O O36 1.0 0.450202 0.45374000000000003 0.659394 1.0000\n O O37 1.0 0.927181 0.683599 0.678661 1.0000\n O O38 1.0 0.427181 0.816401 0.32133899999999993 1.0000\n O O39 1.0 0.572819 0.316401 0.178661 1.0000\n O O40 1.0 0.072819 0.183599 0.8213389999999997 1.0000\n O O41 1.0 0.610075 0.648653 0.7100399999999997 1.0000\n O O42 1.0 0.110075 0.851347 0.28996 1.0000\n O O43 1.0 0.889925 0.351347 0.21003999999999992 1.0000\n O O44 1.0 0.389925 0.148653 0.78996 1.0000\n O O45 1.0 0.74833 0.9295460000000001 0.6835209999999999 1.0000\n O O46 1.0 0.24832999999999997 0.570454 0.316479 1.0000\n O O47 1.0 0.75167 0.070454 0.18352099999999993 1.0000\n O O48 1.0 0.25167 0.429546 0.8164789999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V12Fe8O48Bi\n_chemical_formula_sum \"V12 Fe8 O48 Bi1\"\n_cell_length_a 8.584075\n_cell_length_b 9.447324\n_cell_length_c 12.287255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.963758 0.321054 0.538348 1.0000\n V V2 1.0 0.463758 0.178946 0.4616519999999999 1.0000\n V V3 1.0 0.536242 0.678946 0.038348 1.0000\n V V4 1.0 0.036242 0.821054 0.961652 1.0000\n V V5 1.0 0.75538 0.672175 0.3642139999999998 1.0000\n V V6 1.0 0.25538 0.827825 0.6357859999999999 1.0000\n V V7 1.0 0.74462 0.327825 0.864214 1.0000\n V V8 1.0 0.24462 0.172175 0.13578599999999996 1.0000\n V V9 1.0 0.749257 0.745624 0.6443749999999999 1.0000\n V V10 1.0 0.24925700000000003 0.754376 0.35562499999999997 1.0000\n V V11 1.0 0.750743 0.254376 0.144375 1.0000\n V V12 1.0 0.250743 0.24562399999999998 0.855625 1.0000\n Fe Fe1 1.0 0.434831 0.453161 0.257242 1.0000\n Fe Fe2 1.0 0.9348310000000001 0.046839 0.742758 1.0000\n Fe Fe3 1.0 0.065169 0.546839 0.757242 1.0000\n Fe Fe4 1.0 0.565169 0.953161 0.24275799999999992 1.0000\n Fe Fe5 1.0 0.559973 0.056178000000000006 0.715476 1.0000\n Fe Fe6 1.0 0.059973000000000005 0.443822 0.284524 1.0000\n Fe Fe7 1.0 0.940027 0.943822 0.21547599999999995 1.0000\n Fe Fe8 1.0 0.440027 0.556178 0.7845239999999997 1.0000\n O O1 1.0 0.065701 0.43341399999999997 0.62359 1.0000\n O O2 1.0 0.565701 0.066586 0.3764099999999999 1.0000\n O O3 1.0 0.434299 0.566586 0.12358999999999999 1.0000\n O O4 1.0 0.934299 0.933414 0.87641 1.0000\n O O5 1.0 0.048372 0.32466 0.404362 1.0000\n O O6 1.0 0.548372 0.17534 0.595638 1.0000\n O O7 1.0 0.451628 0.67534 0.9043619999999997 1.0000\n O O8 1.0 0.9516279999999999 0.82466 0.09563799999999999 1.0000\n O O9 1.0 0.776453 0.379127 0.5327049999999999 1.0000\n O O10 1.0 0.276453 0.120873 0.467295 1.0000\n O O11 1.0 0.723547 0.620873 0.032705 1.0000\n O O12 1.0 0.223547 0.879127 0.9672949999999999 1.0000\n O O13 1.0 0.942658 0.15526 0.6015189999999999 1.0000\n O O14 1.0 0.442658 0.34474 0.398481 1.0000\n O O15 1.0 0.557342 0.84474 0.10151899999999998 1.0000\n O O16 1.0 0.057342 0.65526 0.8984809999999998 1.0000\n O O17 1.0 0.720296 0.730584 0.5019089999999999 1.0000\n O O18 1.0 0.220296 0.769416 0.49809099999999995 1.0000\n O O19 1.0 0.779704 0.269416 0.0019089999999999997 1.0000\n O O20 1.0 0.279704 0.230584 0.9980909999999998 1.0000\n O O21 1.0 0.931664 0.589785 0.36093199999999986 1.0000\n O O22 1.0 0.431664 0.9102150000000001 0.6390679999999999 1.0000\n O O23 1.0 0.568336 0.410215 0.8609319999999999 1.0000\n O O24 1.0 0.068336 0.089785 0.13906799999999997 1.0000\n O O25 1.0 0.758942 0.827489 0.282354 1.0000\n O O26 1.0 0.258942 0.672511 0.717646 1.0000\n O O27 1.0 0.741058 0.172511 0.7823539999999997 1.0000\n O O28 1.0 0.24105799999999997 0.327489 0.21764599999999995 1.0000\n O O29 1.0 0.611888 0.563297 0.319289 1.0000\n O O30 1.0 0.111888 0.9367029999999998 0.6807109999999998 1.0000\n O O31 1.0 0.888112 0.43670300000000006 0.8192889999999998 1.0000\n O O32 1.0 0.388112 0.063297 0.180711 1.0000\n O O33 1.0 0.549798 0.9537400000000001 0.8406059999999999 1.0000\n O O34 1.0 0.049798 0.54626 0.15939399999999998 1.0000\n O O35 1.0 0.9502019999999999 0.04626 0.340606 1.0000\n O O36 1.0 0.450202 0.45374000000000003 0.659394 1.0000\n O O37 1.0 0.927181 0.683599 0.678661 1.0000\n O O38 1.0 0.427181 0.816401 0.32133899999999993 1.0000\n O O39 1.0 0.572819 0.316401 0.178661 1.0000\n O O40 1.0 0.072819 0.183599 0.8213389999999997 1.0000\n O O41 1.0 0.610075 0.648653 0.7100399999999997 1.0000\n O O42 1.0 0.110075 0.851347 0.28996 1.0000\n O O43 1.0 0.889925 0.351347 0.21003999999999992 1.0000\n O O44 1.0 0.389925 0.148653 0.78996 1.0000\n O O45 1.0 0.74833 0.9295460000000001 0.6835209999999999 1.0000\n O O46 1.0 0.24832999999999997 0.570454 0.316479 1.0000\n O O47 1.0 0.75167 0.070454 0.18352099999999993 1.0000\n O O48 1.0 0.25167 0.429546 0.8164789999999997 1.0000\n Bi Bi1 1.0 0.273675324 0.799276488 0.55357843 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b5d5445-4d34-4409-9c67-505cb30ed2d6", "mp_id": "mp-1192151", "action_prompt": "Insert a Ru atom in the line between atoms at indices 9 and 12, and the inserted atom must be 3.05 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Zn10As8\n_chemical_formula_sum \"Rb4 Zn10 As8\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Zn10As8Ru\n_chemical_formula_sum \"Rb4 Zn10 As8 Ru1\"\n_cell_length_a 6.82005383\n_cell_length_b 6.820053829999999\n_cell_length_c 11.7456414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.26470827999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.21690256999999993 0.7830974299999998 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.21690256999999993 0.7830974299999998 0.0 1.0000\n Rb Rb3 1.0 0.78309743 0.21690256999999993 0.4999999999999999 1.0000\n Rb Rb4 1.0 0.78309743 0.21690256999999993 0.0 1.0000\n Zn Zn1 1.0 0.52826486 0.24032707999999994 0.25 1.0000\n Zn Zn2 1.0 0.7596729200000003 0.47173514 0.75 1.0000\n Zn Zn3 1.0 0.47173514000000005 0.7596729199999996 0.75 1.0000\n Zn Zn4 1.0 0.24032708000000008 0.52826486 0.25 1.0000\n Zn Zn5 1.0 0.6544765900000002 0.65447659 0.39177804 1.0000\n Zn Zn6 1.0 0.34552341000000003 0.3455234099999999 0.60822196 1.0000\n Zn Zn7 1.0 0.6544765900000002 0.65447659 0.10822195999999999 1.0000\n Zn Zn8 1.0 0.34552341000000003 0.3455234099999999 0.8917780399999998 1.0000\n Zn Zn9 1.0 0.01043099 0.010430989999999998 0.25 1.0000\n Zn Zn10 1.0 0.9895690100000001 0.98956901 0.75 1.0000\n As As1 1.0 0.60168446 0.9137881999999999 0.25 1.0000\n As As2 1.0 0.0862118 0.39831554 0.75 1.0000\n As As3 1.0 0.3983155400000002 0.0862118 0.75 1.0000\n As As4 1.0 0.9137882000000007 0.60168446 0.25 1.0000\n As As5 1.0 0.28123559000000015 0.2812355899999999 0.40051185 1.0000\n As As6 1.0 0.7187644100000001 0.7187644099999999 0.59948815 1.0000\n As As7 1.0 0.28123559000000015 0.2812355899999999 0.09948815 1.0000\n As As8 1.0 0.7187644100000001 0.7187644099999999 0.90051185 1.0000\n Ru Ru1 1.0 0.1344151854 0.13441518539999997 0.38254212519999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4e37e05-eb82-49a0-890a-aa5f9845b8cb", "mp_id": "mp-1520792", "action_prompt": "Insert a Pt atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.72 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLaZrTiO6\n_chemical_formula_sum \"K1 La1 Zr1 Ti1 O6\"\n_cell_length_a 5.73639345\n_cell_length_b 5.73639345\n_cell_length_c 5.736393449999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25000000000000006 0.25 1.0000\n La La1 1.0 0.7499999999999993 0.7499999999999999 0.7500000000000001 1.0000\n Zr Zr1 1.0 0.5000000000000002 0.5000000000000001 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7579798400000002 0.24202016 0.24202016 1.0000\n O O2 1.0 0.24202016000000004 0.7579798400000001 0.75797984 1.0000\n O O3 1.0 0.7579798400000001 0.24202016000000007 0.75797984 1.0000\n O O4 1.0 0.2420201600000001 0.7579798400000001 0.24202016 1.0000\n O O5 1.0 0.7579798400000003 0.7579798400000001 0.24202016 1.0000\n O O6 1.0 0.24202015999999993 0.24202016000000007 0.75797984 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLaZrTiO6Pt\n_chemical_formula_sum \"K1 La1 Zr1 Ti1 O6 Pt1\"\n_cell_length_a 5.73639345\n_cell_length_b 5.73639345\n_cell_length_c 5.736393449999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25000000000000006 0.25 1.0000\n La La1 1.0 0.7499999999999993 0.7499999999999999 0.7500000000000001 1.0000\n Zr Zr1 1.0 0.5000000000000002 0.5000000000000001 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7579798400000002 0.24202016 0.24202016 1.0000\n O O2 1.0 0.24202016000000004 0.7579798400000001 0.75797984 1.0000\n O O3 1.0 0.7579798400000001 0.24202016000000007 0.75797984 1.0000\n O O4 1.0 0.2420201600000001 0.7579798400000001 0.24202016 1.0000\n O O5 1.0 0.7579798400000003 0.7579798400000001 0.24202016 1.0000\n O O6 1.0 0.24202015999999993 0.24202016000000007 0.75797984 1.0000\n Pt Pt1 1.0 0.5757629148799996 0.75273708512 0.5757629148800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3dc899f5-0411-4325-ba69-fc02f2edb3cd", "mp_id": "mp-1521867", "action_prompt": "Insert a Am atom in the line between atoms at indices 2 and 3, and the inserted atom must be 3.57 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KBaNdWO6\n_chemical_formula_sum \"K1 Ba1 Nd1 W1 O6\"\n_cell_length_a 6.09260701\n_cell_length_b 6.09260701\n_cell_length_c 6.09260701\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.7277413 0.2722587 0.2722587 1.0000\n O O2 1.0 0.27225869999999996 0.7277413 0.7277413000000001 1.0000\n O O3 1.0 0.7277412999999999 0.27225869999999996 0.7277413000000001 1.0000\n O O4 1.0 0.2722587 0.7277413 0.2722587 1.0000\n O O5 1.0 0.7277413 0.7277413 0.2722587 1.0000\n O O6 1.0 0.27225869999999996 0.27225869999999996 0.7277413000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural KBaNdWO6Am\n_chemical_formula_sum \"K1 Ba1 Nd1 W1 O6 Am1\"\n_cell_length_a 6.09260701\n_cell_length_b 6.09260701\n_cell_length_c 6.09260701\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Ba Ba1 1.0 0.24999999999999992 0.25 0.25 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.7277413 0.2722587 0.2722587 1.0000\n O O2 1.0 0.27225869999999996 0.7277413 0.7277413000000001 1.0000\n O O3 1.0 0.7277412999999999 0.27225869999999996 0.7277413000000001 1.0000\n O O4 1.0 0.2722587 0.7277413 0.2722587 1.0000\n O O5 1.0 0.7277413 0.7277413 0.2722587 1.0000\n O O6 1.0 0.27225869999999996 0.27225869999999996 0.7277413000000001 1.0000\n Am Am1 1.0 0.2395 0.2394999999999999 0.23949999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e00a4d51-710a-486d-9882-575fa290a61f", "mp_id": "mp-23977", "action_prompt": "Insert a Ag atom in the line between atoms at indices 29 and 27, and the inserted atom must be 1.53 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural H4S28N4\n_chemical_formula_sum \"H4 S28 N4\"\n_cell_length_a 8.12547\n_cell_length_b 8.50035\n_cell_length_c 13.873829\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.7066210000000004 0.52634 0.75 1.0000\n H H2 1.0 0.206621 0.9736600000000001 0.25 1.0000\n H H3 1.0 0.793379 0.02634 0.75 1.0000\n H H4 1.0 0.293379 0.47366 0.25 1.0000\n S S1 1.0 0.007685000000000003 0.250952 0.394383 1.0000\n S S2 1.0 0.507685 0.249048 0.6056169999999998 1.0000\n S S3 1.0 0.492315 0.750952 0.105617 1.0000\n S S4 1.0 0.992315 0.749048 0.894383 1.0000\n S S5 1.0 0.992315 0.749048 0.6056169999999998 1.0000\n S S6 1.0 0.492315 0.750952 0.394383 1.0000\n S S7 1.0 0.507685 0.249048 0.894383 1.0000\n S S8 1.0 0.007685000000000003 0.250952 0.105617 1.0000\n S S9 1.0 0.857192 0.058297 0.37352999999999986 1.0000\n S S10 1.0 0.357192 0.441703 0.62647 1.0000\n S S11 1.0 0.642808 0.558297 0.12647 1.0000\n S S12 1.0 0.142808 0.941703 0.87353 1.0000\n S S13 1.0 0.142808 0.941703 0.62647 1.0000\n S S14 1.0 0.642808 0.558297 0.37352999999999986 1.0000\n S S15 1.0 0.357192 0.441703 0.87353 1.0000\n S S16 1.0 0.857192 0.058297 0.12647 1.0000\n S S17 1.0 0.7279600000000004 0.113829 0.25 1.0000\n S S18 1.0 0.22796 0.386171 0.75 1.0000\n S S19 1.0 0.77204 0.613829 0.25 1.0000\n S S20 1.0 0.27204 0.886171 0.75 1.0000\n S S21 1.0 0.247004 0.17232400000000003 0.140465 1.0000\n S S22 1.0 0.7470040000000003 0.327676 0.8595349999999999 1.0000\n S S23 1.0 0.252996 0.672324 0.359535 1.0000\n S S24 1.0 0.752996 0.827676 0.640465 1.0000\n S S25 1.0 0.752996 0.827676 0.8595349999999999 1.0000\n S S26 1.0 0.252996 0.672324 0.140465 1.0000\n S S27 1.0 0.7470040000000003 0.327676 0.640465 1.0000\n S S28 1.0 0.247004 0.17232400000000003 0.359535 1.0000\n N N1 1.0 0.756374 0.910957 0.75 1.0000\n N N2 1.0 0.25637400000000016 0.589043 0.25 1.0000\n N N3 1.0 0.743626 0.410957 0.75 1.0000\n N N4 1.0 0.243626 0.089043 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural H4S28N4Ag\n_chemical_formula_sum \"H4 S28 N4 Ag1\"\n_cell_length_a 8.12547\n_cell_length_b 8.50035\n_cell_length_c 13.873829\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.7066210000000004 0.52634 0.75 1.0000\n H H2 1.0 0.206621 0.9736600000000001 0.25 1.0000\n H H3 1.0 0.793379 0.02634 0.75 1.0000\n H H4 1.0 0.293379 0.47366 0.25 1.0000\n S S1 1.0 0.007685000000000003 0.250952 0.394383 1.0000\n S S2 1.0 0.507685 0.249048 0.6056169999999998 1.0000\n S S3 1.0 0.492315 0.750952 0.105617 1.0000\n S S4 1.0 0.992315 0.749048 0.894383 1.0000\n S S5 1.0 0.992315 0.749048 0.6056169999999998 1.0000\n S S6 1.0 0.492315 0.750952 0.394383 1.0000\n S S7 1.0 0.507685 0.249048 0.894383 1.0000\n S S8 1.0 0.007685000000000003 0.250952 0.105617 1.0000\n S S9 1.0 0.857192 0.058297 0.37352999999999986 1.0000\n S S10 1.0 0.357192 0.441703 0.62647 1.0000\n S S11 1.0 0.642808 0.558297 0.12647 1.0000\n S S12 1.0 0.142808 0.941703 0.87353 1.0000\n S S13 1.0 0.142808 0.941703 0.62647 1.0000\n S S14 1.0 0.642808 0.558297 0.37352999999999986 1.0000\n S S15 1.0 0.357192 0.441703 0.87353 1.0000\n S S16 1.0 0.857192 0.058297 0.12647 1.0000\n S S17 1.0 0.7279600000000004 0.113829 0.25 1.0000\n S S18 1.0 0.22796 0.386171 0.75 1.0000\n S S19 1.0 0.77204 0.613829 0.25 1.0000\n S S20 1.0 0.27204 0.886171 0.75 1.0000\n S S21 1.0 0.247004 0.17232400000000003 0.140465 1.0000\n S S22 1.0 0.7470040000000003 0.327676 0.8595349999999999 1.0000\n S S23 1.0 0.252996 0.672324 0.359535 1.0000\n S S24 1.0 0.752996 0.827676 0.640465 1.0000\n S S25 1.0 0.752996 0.827676 0.8595349999999999 1.0000\n S S26 1.0 0.252996 0.672324 0.140465 1.0000\n S S27 1.0 0.7470040000000003 0.327676 0.640465 1.0000\n S S28 1.0 0.247004 0.17232400000000003 0.359535 1.0000\n N N1 1.0 0.756374 0.910957 0.75 1.0000\n N N2 1.0 0.25637400000000016 0.589043 0.25 1.0000\n N N3 1.0 0.743626 0.410957 0.75 1.0000\n N N4 1.0 0.243626 0.089043 0.25 1.0000\n Ag Ag1 1.0 0.346996 0.701530176 0.23446500000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3024ec3b-5729-4efa-b803-74bf817b2781", "mp_id": "mp-1212516", "action_prompt": "Insert a Pa atom in the line between atoms at indices 3 and 27, and the inserted atom must be 1.71 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural H24C4S4N12O12\n_chemical_formula_sum \"H24 C4 S4 N12 O12\"\n_cell_length_a 7.65285985\n_cell_length_b 7.65285985\n_cell_length_c 12.969269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999872000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.6125720000000001 0.6910330000000001 0.745746 1.0000\n H H2 1.0 0.07846 0.387428 0.745746 1.0000\n H H3 1.0 0.38742800000000005 0.3089670000000001 0.24574600000000002 1.0000\n H H4 1.0 0.07846000000000009 0.6910330000000001 0.745746 1.0000\n H H5 1.0 0.30896700000000005 0.9215400000000001 0.745746 1.0000\n H H6 1.0 0.92154 0.612572 0.24574600000000002 1.0000\n H H7 1.0 0.308967 0.387428 0.745746 1.0000\n H H8 1.0 0.92154 0.3089670000000001 0.24574600000000002 1.0000\n H H9 1.0 0.691033 0.07846000000000003 0.24574600000000002 1.0000\n H H10 1.0 0.691033 0.612572 0.24574600000000002 1.0000\n H H11 1.0 0.6125720000000001 0.9215400000000001 0.745746 1.0000\n H H12 1.0 0.387428 0.07846000000000003 0.24574600000000002 1.0000\n H H13 1.0 0.720552 0.7452290000000003 0.9961190000000001 1.0000\n H H14 1.0 0.024678000000000002 0.279448 0.9961190000000001 1.0000\n H H15 1.0 0.2794480000000001 0.254771 0.496119 1.0000\n H H16 1.0 0.02467800000000009 0.7452290000000003 0.9961190000000001 1.0000\n H H17 1.0 0.2547710000000003 0.9753220000000002 0.9961190000000001 1.0000\n H H18 1.0 0.9753220000000001 0.7205520000000001 0.496119 1.0000\n H H19 1.0 0.254771 0.279448 0.9961190000000001 1.0000\n H H20 1.0 0.9753219999999999 0.254771 0.496119 1.0000\n H H21 1.0 0.745229 0.024678 0.496119 1.0000\n H H22 1.0 0.745229 0.7205520000000001 0.496119 1.0000\n H H23 1.0 0.7205520000000002 0.9753220000000002 0.9961190000000001 1.0000\n H H24 1.0 0.2794480000000001 0.024678 0.496119 1.0000\n C C1 1.0 0.0 0.0 0.9987630000000001 1.0000\n C C2 1.0 0.0 0.0 0.498763 1.0000\n C C3 1.0 0.6666670000000001 0.3333330000000001 0.246178 1.0000\n C C4 1.0 0.33333300000000005 0.6666670000000001 0.746178 1.0000\n S S1 1.0 0.6666670000000001 0.3333330000000001 0.7753530000000001 1.0000\n S S2 1.0 0.33333300000000005 0.6666670000000001 0.275353 1.0000\n S S3 1.0 0.6666670000000001 0.3333330000000001 0.944605 1.0000\n S S4 1.0 0.33333300000000005 0.6666670000000001 0.444605 1.0000\n N N1 1.0 0.2325290000000001 0.465059 0.746381 1.0000\n N N2 1.0 0.23252900000000015 0.7674710000000001 0.746381 1.0000\n N N3 1.0 0.7674710000000003 0.5349410000000001 0.246381 1.0000\n N N4 1.0 0.534941 0.7674710000000001 0.746381 1.0000\n N N5 1.0 0.7674710000000003 0.232529 0.246381 1.0000\n N N6 1.0 0.46505900000000017 0.232529 0.246381 1.0000\n N N7 1.0 0.10081700000000003 0.20163300000000006 0.999072 1.0000\n N N8 1.0 0.1008170000000001 0.8991830000000002 0.999072 1.0000\n N N9 1.0 0.8991830000000003 0.798367 0.499072 1.0000\n N N10 1.0 0.798367 0.8991830000000002 0.999072 1.0000\n N N11 1.0 0.8991830000000003 0.10081700000000002 0.499072 1.0000\n N N12 1.0 0.201633 0.10081700000000002 0.499072 1.0000\n O O1 1.0 0.7742910000000003 0.548582 0.746624 1.0000\n O O2 1.0 0.7742910000000004 0.22570900000000008 0.746624 1.0000\n O O3 1.0 0.22570900000000013 0.45141800000000015 0.246624 1.0000\n O O4 1.0 0.45141800000000004 0.22570900000000008 0.746624 1.0000\n O O5 1.0 0.2257090000000002 0.7742910000000002 0.246624 1.0000\n O O6 1.0 0.5485820000000001 0.7742910000000002 0.246624 1.0000\n O O7 1.0 0.558997 0.11799400000000004 0.973194 1.0000\n O O8 1.0 0.558997 0.441003 0.973194 1.0000\n O O9 1.0 0.441003 0.882006 0.4731940000000001 1.0000\n O O10 1.0 0.882006 0.441003 0.973194 1.0000\n O O11 1.0 0.4410030000000001 0.5589970000000001 0.4731940000000001 1.0000\n O O12 1.0 0.11799400000000014 0.5589970000000001 0.4731940000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural H24C4S4N12O12Pa\n_chemical_formula_sum \"H24 C4 S4 N12 O12 Pa1\"\n_cell_length_a 7.65285985\n_cell_length_b 7.65285985\n_cell_length_c 12.969269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999872000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.6125720000000001 0.6910330000000001 0.745746 1.0000\n H H2 1.0 0.07846 0.387428 0.745746 1.0000\n H H3 1.0 0.38742800000000005 0.3089670000000001 0.24574600000000002 1.0000\n H H4 1.0 0.07846000000000009 0.6910330000000001 0.745746 1.0000\n H H5 1.0 0.30896700000000005 0.9215400000000001 0.745746 1.0000\n H H6 1.0 0.92154 0.612572 0.24574600000000002 1.0000\n H H7 1.0 0.308967 0.387428 0.745746 1.0000\n H H8 1.0 0.92154 0.3089670000000001 0.24574600000000002 1.0000\n H H9 1.0 0.691033 0.07846000000000003 0.24574600000000002 1.0000\n H H10 1.0 0.691033 0.612572 0.24574600000000002 1.0000\n H H11 1.0 0.6125720000000001 0.9215400000000001 0.745746 1.0000\n H H12 1.0 0.387428 0.07846000000000003 0.24574600000000002 1.0000\n H H13 1.0 0.720552 0.7452290000000003 0.9961190000000001 1.0000\n H H14 1.0 0.024678000000000002 0.279448 0.9961190000000001 1.0000\n H H15 1.0 0.2794480000000001 0.254771 0.496119 1.0000\n H H16 1.0 0.02467800000000009 0.7452290000000003 0.9961190000000001 1.0000\n H H17 1.0 0.2547710000000003 0.9753220000000002 0.9961190000000001 1.0000\n H H18 1.0 0.9753220000000001 0.7205520000000001 0.496119 1.0000\n H H19 1.0 0.254771 0.279448 0.9961190000000001 1.0000\n H H20 1.0 0.9753219999999999 0.254771 0.496119 1.0000\n H H21 1.0 0.745229 0.024678 0.496119 1.0000\n H H22 1.0 0.745229 0.7205520000000001 0.496119 1.0000\n H H23 1.0 0.7205520000000002 0.9753220000000002 0.9961190000000001 1.0000\n H H24 1.0 0.2794480000000001 0.024678 0.496119 1.0000\n C C1 1.0 0.0 0.0 0.9987630000000001 1.0000\n C C2 1.0 0.0 0.0 0.498763 1.0000\n C C3 1.0 0.6666670000000001 0.3333330000000001 0.246178 1.0000\n C C4 1.0 0.33333300000000005 0.6666670000000001 0.746178 1.0000\n S S1 1.0 0.6666670000000001 0.3333330000000001 0.7753530000000001 1.0000\n S S2 1.0 0.33333300000000005 0.6666670000000001 0.275353 1.0000\n S S3 1.0 0.6666670000000001 0.3333330000000001 0.944605 1.0000\n S S4 1.0 0.33333300000000005 0.6666670000000001 0.444605 1.0000\n N N1 1.0 0.2325290000000001 0.465059 0.746381 1.0000\n N N2 1.0 0.23252900000000015 0.7674710000000001 0.746381 1.0000\n N N3 1.0 0.7674710000000003 0.5349410000000001 0.246381 1.0000\n N N4 1.0 0.534941 0.7674710000000001 0.746381 1.0000\n N N5 1.0 0.7674710000000003 0.232529 0.246381 1.0000\n N N6 1.0 0.46505900000000017 0.232529 0.246381 1.0000\n N N7 1.0 0.10081700000000003 0.20163300000000006 0.999072 1.0000\n N N8 1.0 0.1008170000000001 0.8991830000000002 0.999072 1.0000\n N N9 1.0 0.8991830000000003 0.798367 0.499072 1.0000\n N N10 1.0 0.798367 0.8991830000000002 0.999072 1.0000\n N N11 1.0 0.8991830000000003 0.10081700000000002 0.499072 1.0000\n N N12 1.0 0.201633 0.10081700000000002 0.499072 1.0000\n O O1 1.0 0.7742910000000003 0.548582 0.746624 1.0000\n O O2 1.0 0.7742910000000004 0.22570900000000008 0.746624 1.0000\n O O3 1.0 0.22570900000000013 0.45141800000000015 0.246624 1.0000\n O O4 1.0 0.45141800000000004 0.22570900000000008 0.746624 1.0000\n O O5 1.0 0.2257090000000002 0.7742910000000002 0.246624 1.0000\n O O6 1.0 0.5485820000000001 0.7742910000000002 0.246624 1.0000\n O O7 1.0 0.558997 0.11799400000000004 0.973194 1.0000\n O O8 1.0 0.558997 0.441003 0.973194 1.0000\n O O9 1.0 0.441003 0.882006 0.4731940000000001 1.0000\n O O10 1.0 0.882006 0.441003 0.973194 1.0000\n O O11 1.0 0.4410030000000001 0.5589970000000001 0.4731940000000001 1.0000\n O O12 1.0 0.11799400000000014 0.5589970000000001 0.4731940000000001 1.0000\n Pa Pa1 1.0 0.2907692090000001 0.6707361220000001 0.7461058559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b86d608-9c68-4aad-a079-218c93ba0211", "mp_id": "mp-1233561", "action_prompt": "Insert a Cd atom in the line between atoms at indices 28 and 22, and the inserted atom must be 1.62 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4P8O28\n_chemical_formula_sum \"Mg1 Co4 P8 O28\"\n_cell_length_a 6.83834011\n_cell_length_b 8.077485120000002\n_cell_length_c 9.438236380000001\n_cell_angle_alpha 90.09435495999999\n_cell_angle_beta 108.90149321\n_cell_angle_gamma 90.36807906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8269319999999997 0.382438 0.9602639999999999 1.0000\n Co Co1 1.0 0.7165 0.774184 0.006454 1.0000\n Co Co2 1.0 0.71524 0.72906 0.4997869999999999 1.0000\n Co Co3 1.0 0.27149699999999993 0.270897 0.49545 1.0000\n Co Co4 1.0 0.2834479999999999 0.226694 0.9974009999999999 1.0000\n P P1 1.0 0.5462309999999999 0.091346 0.7948029999999999 1.0000\n P P2 1.0 0.46795200000000003 0.9187719999999997 0.202251 1.0000\n P P3 1.0 0.526399 0.40891 0.295765 1.0000\n P P4 1.0 0.945935 0.9630469999999997 0.795947 1.0000\n P P5 1.0 0.06019100000000002 0.465724 0.708753 1.0000\n P P6 1.0 0.05918599999999997 0.041841 0.20301599999999995 1.0000\n P P7 1.0 0.468731 0.5824929999999998 0.703293 1.0000\n P P8 1.0 0.928472 0.526432 0.295503 1.0000\n O O1 1.0 0.5116680000000001 0.581119 0.357555 1.0000\n O O2 1.0 0.880015 0.565534 0.12635099999999996 1.0000\n O O3 1.0 0.8587179999999996 0.9444139999999996 0.159208 1.0000\n O O4 1.0 0.9093229999999998 0.67568 0.38788799999999996 1.0000\n O O5 1.0 0.06981999999999997 0.400901 0.866696 1.0000\n O O6 1.0 0.15329799999999988 0.059013 0.855275 1.0000\n O O7 1.0 0.08700799999999997 0.324118 0.609689 1.0000\n O O8 1.0 0.245223 0.59933 0.726359 1.0000\n O O9 1.0 0.11062599999999986 0.100053 0.3651579999999998 1.0000\n O O10 1.0 0.13860399999999992 0.44292 0.351432 1.0000\n O O11 1.0 0.05180199999999997 0.1874059999999999 0.092449 1.0000\n O O12 1.0 0.5415199999999998 0.238309 0.8988819999999998 1.0000\n O O13 1.0 0.39175299999999974 0.09517399999999995 0.6361479999999998 1.0000\n O O14 1.0 0.52586 0.920903 0.857505 1.0000\n O O15 1.0 0.22861099999999995 0.906563 0.19282499999999994 1.0000\n O O16 1.0 0.47702799999999984 0.412945 0.633749 1.0000\n O O17 1.0 0.626388 0.580211 0.865029 1.0000\n O O18 1.0 0.9123409999999996 0.8952069999999996 0.640483 1.0000\n O O19 1.0 0.477917 0.26579 0.384396 1.0000\n O O20 1.0 0.393835 0.40490299999999985 0.12684299999999998 1.0000\n O O21 1.0 0.7625819999999996 0.382841 0.30036 1.0000\n O O22 1.0 0.7790109999999999 0.11043499999999996 0.7866739999999998 1.0000\n O O23 1.0 0.489053 0.08918 0.137463 1.0000\n O O24 1.0 0.600082 0.908466 0.367425 1.0000\n O O25 1.0 0.508802 0.775922 0.10631499999999998 1.0000\n O O26 1.0 0.922474 0.83245 0.907575 1.0000\n O O27 1.0 0.857947 0.5575829999999997 0.647018 1.0000\n O O28 1.0 0.5053089999999999 0.727461 0.6117069999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4P8O28Cd\n_chemical_formula_sum \"Mg1 Co4 P8 O28 Cd1\"\n_cell_length_a 6.83834011\n_cell_length_b 8.077485120000002\n_cell_length_c 9.438236380000001\n_cell_angle_alpha 90.09435495999999\n_cell_angle_beta 108.90149321\n_cell_angle_gamma 90.36807906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8269319999999997 0.382438 0.9602639999999999 1.0000\n Co Co1 1.0 0.7165 0.774184 0.006454 1.0000\n Co Co2 1.0 0.71524 0.72906 0.4997869999999999 1.0000\n Co Co3 1.0 0.27149699999999993 0.270897 0.49545 1.0000\n Co Co4 1.0 0.2834479999999999 0.226694 0.9974009999999999 1.0000\n P P1 1.0 0.5462309999999999 0.091346 0.7948029999999999 1.0000\n P P2 1.0 0.46795200000000003 0.9187719999999997 0.202251 1.0000\n P P3 1.0 0.526399 0.40891 0.295765 1.0000\n P P4 1.0 0.945935 0.9630469999999997 0.795947 1.0000\n P P5 1.0 0.06019100000000002 0.465724 0.708753 1.0000\n P P6 1.0 0.05918599999999997 0.041841 0.20301599999999995 1.0000\n P P7 1.0 0.468731 0.5824929999999998 0.703293 1.0000\n P P8 1.0 0.928472 0.526432 0.295503 1.0000\n O O1 1.0 0.5116680000000001 0.581119 0.357555 1.0000\n O O2 1.0 0.880015 0.565534 0.12635099999999996 1.0000\n O O3 1.0 0.8587179999999996 0.9444139999999996 0.159208 1.0000\n O O4 1.0 0.9093229999999998 0.67568 0.38788799999999996 1.0000\n O O5 1.0 0.06981999999999997 0.400901 0.866696 1.0000\n O O6 1.0 0.15329799999999988 0.059013 0.855275 1.0000\n O O7 1.0 0.08700799999999997 0.324118 0.609689 1.0000\n O O8 1.0 0.245223 0.59933 0.726359 1.0000\n O O9 1.0 0.11062599999999986 0.100053 0.3651579999999998 1.0000\n O O10 1.0 0.13860399999999992 0.44292 0.351432 1.0000\n O O11 1.0 0.05180199999999997 0.1874059999999999 0.092449 1.0000\n O O12 1.0 0.5415199999999998 0.238309 0.8988819999999998 1.0000\n O O13 1.0 0.39175299999999974 0.09517399999999995 0.6361479999999998 1.0000\n O O14 1.0 0.52586 0.920903 0.857505 1.0000\n O O15 1.0 0.22861099999999995 0.906563 0.19282499999999994 1.0000\n O O16 1.0 0.47702799999999984 0.412945 0.633749 1.0000\n O O17 1.0 0.626388 0.580211 0.865029 1.0000\n O O18 1.0 0.9123409999999996 0.8952069999999996 0.640483 1.0000\n O O19 1.0 0.477917 0.26579 0.384396 1.0000\n O O20 1.0 0.393835 0.40490299999999985 0.12684299999999998 1.0000\n O O21 1.0 0.7625819999999996 0.382841 0.30036 1.0000\n O O22 1.0 0.7790109999999999 0.11043499999999996 0.7866739999999998 1.0000\n O O23 1.0 0.489053 0.08918 0.137463 1.0000\n O O24 1.0 0.600082 0.908466 0.367425 1.0000\n O O25 1.0 0.508802 0.775922 0.10631499999999998 1.0000\n O O26 1.0 0.922474 0.83245 0.907575 1.0000\n O O27 1.0 0.857947 0.5575829999999997 0.647018 1.0000\n O O28 1.0 0.5053089999999999 0.727461 0.6117069999999998 1.0000\n Cd Cd1 1.0 0.2895411039999999 0.42955115 0.477345382 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1d3918e-e80c-4def-b8ab-8d5161fb0712", "mp_id": "mp-1371279", "action_prompt": "Insert a Og atom in the line between atoms at indices 11 and 6, and the inserted atom must be 0.89 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Sn4O10\n_chemical_formula_sum \"Zn4 Sn4 O10\"\n_cell_length_a 3.306152\n_cell_length_b 6.356792\n_cell_length_c 12.05558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.3239440000000001 0.842681 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.668746 0.654848 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.823944 0.157319 1.0000\n Zn Zn4 1.0 0.49999999999999994 0.168746 0.345152 1.0000\n Sn Sn1 1.0 0.0 0.342557 0.10366 1.0000\n Sn Sn2 1.0 0.0 0.6511550000000002 0.397137 1.0000\n Sn Sn3 1.0 0.0 0.151155 0.602863 1.0000\n Sn Sn4 1.0 0.0 0.842557 0.89634 1.0000\n O O1 1.0 0.0 0.507958 0.246091 1.0000\n O O2 1.0 0.0 0.253697 0.430637 1.0000\n O O3 1.0 0.0 0.7536970000000001 0.569363 1.0000\n O O4 1.0 0.0 0.252481 0.934129 1.0000\n O O5 1.0 0.49999999999999994 0.3439070000000001 0.6662549999999999 1.0000\n O O6 1.0 0.49999999999999994 0.655441 0.8338239999999999 1.0000\n O O7 1.0 0.0 0.752481 0.065871 1.0000\n O O8 1.0 0.49999999999999994 0.155441 0.166176 1.0000\n O O9 1.0 0.0 0.007958 0.753909 1.0000\n O O10 1.0 0.49999999999999994 0.8439070000000003 0.333745 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Sn4O10Og\n_chemical_formula_sum \"Zn4 Sn4 O10 Og1\"\n_cell_length_a 3.306152\n_cell_length_b 6.356792\n_cell_length_c 12.05558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.49999999999999994 0.3239440000000001 0.842681 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.668746 0.654848 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.823944 0.157319 1.0000\n Zn Zn4 1.0 0.49999999999999994 0.168746 0.345152 1.0000\n Sn Sn1 1.0 0.0 0.342557 0.10366 1.0000\n Sn Sn2 1.0 0.0 0.6511550000000002 0.397137 1.0000\n Sn Sn3 1.0 0.0 0.151155 0.602863 1.0000\n Sn Sn4 1.0 0.0 0.842557 0.89634 1.0000\n O O1 1.0 0.0 0.507958 0.246091 1.0000\n O O2 1.0 0.0 0.253697 0.430637 1.0000\n O O3 1.0 0.0 0.7536970000000001 0.569363 1.0000\n O O4 1.0 0.0 0.252481 0.934129 1.0000\n O O5 1.0 0.49999999999999994 0.3439070000000001 0.6662549999999999 1.0000\n O O6 1.0 0.49999999999999994 0.655441 0.8338239999999999 1.0000\n O O7 1.0 0.0 0.752481 0.065871 1.0000\n O O8 1.0 0.49999999999999994 0.155441 0.166176 1.0000\n O O9 1.0 0.0 0.007958 0.753909 1.0000\n O O10 1.0 0.49999999999999994 0.8439070000000003 0.333745 1.0000\n Og Og1 1.0 0.0 0.23018928000000005 0.8612504799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "edf19011-20ff-4a52-af37-abdd630be9ef", "mp_id": "mp-1103256", "action_prompt": "Insert a Bh atom in the line between atoms at indices 9 and 5, and the inserted atom must be 0.73 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Sb4Se4\n_chemical_formula_sum \"Fe4 Sb4 Se4\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Sb4Se4Bh\n_chemical_formula_sum \"Fe4 Sb4 Se4 Bh1\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n Bh Bh1 1.0 0.43517399916 0.2977457926 0.22594530020000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63c7b288-0f64-424e-b845-caba65742575", "mp_id": "mp-23702", "action_prompt": "Insert a Co atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.29 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4H8N4\n_chemical_formula_sum \"Li4 H8 N4\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4H8N4Co\n_chemical_formula_sum \"Li4 H8 N4 Co1\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n Co Co1 1.0 0.50754129276 0.49168607094 0.27662822754000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ba6a915-3cd4-4171-a48e-0d6105b59d84", "mp_id": "mp-1190979", "action_prompt": "Insert a Tm atom in the line between atoms at indices 8 and 16, and the inserted atom must be 1.41 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc16Ir8\n_chemical_formula_sum \"Sc16 Ir8\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc16Ir8Tm\n_chemical_formula_sum \"Sc16 Ir8 Tm1\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n Tm Tm1 1.0 0.34725690736000003 0.7021203297599999 0.70212105776 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56e79e95-9d21-4165-8ed4-50b2aa0f592a", "mp_id": "mp-1032565", "action_prompt": "Insert a Pa atom in the line between atoms at indices 6 and 15, and the inserted atom must be 2.10 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6ZnBiO8\n_chemical_formula_sum \"Mg6 Zn1 Bi1 O8\"\n_cell_length_a 8.95553313\n_cell_length_b 4.51736221\n_cell_length_c 4.51736221\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26698623 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73301377 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26698623 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73301377 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26878208 0.0 0.0 1.0000\n O O2 1.0 0.73121792 0.0 0.0 1.0000\n O O3 1.0 0.27027034 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72972966 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6ZnBiO8Pa\n_chemical_formula_sum \"Mg6 Zn1 Bi1 O8 Pa1\"\n_cell_length_a 8.95553313\n_cell_length_b 4.51736221\n_cell_length_c 4.51736221\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26698623 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73301377 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26698623 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73301377 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.26878208 0.0 0.0 1.0000\n O O2 1.0 0.73121792 0.0 0.0 1.0000\n O O3 1.0 0.27027034 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.72972966 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pa Pa1 1.0 0.20949999999999996 0.20949999999999996 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16ab37f5-1315-4da7-acda-611ba4c27137", "mp_id": "mp-761075", "action_prompt": "Insert a Pu atom in the line between atoms at indices 36 and 6, and the inserted atom must be 3.85 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4P16O44\n_chemical_formula_sum \"Ni4 P16 O44\"\n_cell_length_a 9.172254\n_cell_length_b 9.20584772\n_cell_length_c 10.69975843\n_cell_angle_alpha 108.96845521999998\n_cell_angle_beta 108.18002872\n_cell_angle_gamma 90.91766442999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.755364 0.781718 0.018217 1.0000\n Ni Ni2 1.0 0.269683 0.728591 0.495963 1.0000\n Ni Ni3 1.0 0.7303169999999999 0.271409 0.504037 1.0000\n Ni Ni4 1.0 0.24463599999999996 0.218282 0.981783 1.0000\n P P1 1.0 0.9410489999999999 0.592133 0.22770400000000002 1.0000\n P P2 1.0 0.762035 0.9173859999999999 0.555714 1.0000\n P P3 1.0 0.9347130000000001 0.250409 0.073046 1.0000\n P P4 1.0 0.40907899999999997 0.7732439999999999 0.086429 1.0000\n P P5 1.0 0.739689 0.5728149999999999 0.390544 1.0000\n P P6 1.0 0.590148 0.900743 0.7568400000000001 1.0000\n P P7 1.0 0.9128310000000001 0.10850399999999996 0.285299 1.0000\n P P8 1.0 0.40831399999999995 0.550264 0.245176 1.0000\n P P9 1.0 0.591686 0.449736 0.754824 1.0000\n P P10 1.0 0.087169 0.8914959999999998 0.714701 1.0000\n P P11 1.0 0.409852 0.09925700000000001 0.24316000000000002 1.0000\n P P12 1.0 0.26031099999999996 0.427185 0.609456 1.0000\n P P13 1.0 0.590921 0.22675600000000004 0.9135710000000001 1.0000\n P P14 1.0 0.06528700000000003 0.749591 0.926954 1.0000\n P P15 1.0 0.23796500000000004 0.08261399999999999 0.44428600000000007 1.0000\n P P16 1.0 0.05895099999999999 0.407867 0.772296 1.0000\n O O1 1.0 0.997359 0.8217310000000001 0.036884 1.0000\n O O2 1.0 0.790084 0.9799209999999999 0.187076 1.0000\n O O3 1.0 0.936224 0.9701039999999999 0.6514420000000002 1.0000\n O O4 1.0 0.812425 0.6471229999999999 0.137923 1.0000\n O O5 1.0 0.9791529999999999 0.430464 0.13130600000000003 1.0000\n O O6 1.0 0.530667 0.760767 0.023066 1.0000\n O O7 1.0 0.760371 0.758426 0.43562100000000004 1.0000\n O O8 1.0 0.432556 0.916524 0.22450700000000004 1.0000\n O O9 1.0 0.871719 0.525289 0.32581 1.0000\n O O10 1.0 0.67841 0.86316 0.642064 1.0000\n O O11 1.0 0.987596 0.194656 0.202116 1.0000\n O O12 1.0 0.750827 0.22416099999999997 0.028019000000000002 1.0000\n O O13 1.0 0.701967 0.908483 0.893735 1.0000\n O O14 1.0 0.587629 0.519471 0.256977 1.0000\n O O15 1.0 0.371351 0.631395 0.12560900000000003 1.0000\n O O16 1.0 0.303588 0.964551 0.502315 1.0000\n O O17 1.0 0.746114 0.511019 0.502732 1.0000\n O O18 1.0 0.888799 0.23334100000000002 0.403537 1.0000\n O O19 1.0 0.416291 0.664983 0.383194 1.0000\n O O20 1.0 0.440069 0.798831 0.688165 1.0000\n O O21 1.0 0.90762 0.311319 0.686775 1.0000\n O O22 1.0 0.695401 0.5987410000000001 0.8250740000000001 1.0000\n O O23 1.0 0.30459900000000006 0.401259 0.174926 1.0000\n O O24 1.0 0.09238 0.688681 0.313225 1.0000\n O O25 1.0 0.5599310000000001 0.201169 0.311835 1.0000\n O O26 1.0 0.583709 0.335017 0.616806 1.0000\n O O27 1.0 0.111201 0.7666589999999999 0.596463 1.0000\n O O28 1.0 0.253886 0.488981 0.497268 1.0000\n O O29 1.0 0.696412 0.03544899999999999 0.497685 1.0000\n O O30 1.0 0.628649 0.36860500000000007 0.8743910000000001 1.0000\n O O31 1.0 0.412371 0.480529 0.7430230000000002 1.0000\n O O32 1.0 0.298033 0.091517 0.10626500000000001 1.0000\n O O33 1.0 0.24917300000000012 0.775839 0.9719810000000001 1.0000\n O O34 1.0 0.01240400000000008 0.8053440000000001 0.7978840000000001 1.0000\n O O35 1.0 0.32159 0.13684 0.357936 1.0000\n O O36 1.0 0.12828099999999992 0.47471099999999994 0.67419 1.0000\n O O37 1.0 0.567444 0.083476 0.775493 1.0000\n O O38 1.0 0.239629 0.241574 0.564379 1.0000\n O O39 1.0 0.46933300000000006 0.23923300000000006 0.9769340000000001 1.0000\n O O40 1.0 0.020847000000000015 0.569536 0.8686940000000001 1.0000\n O O41 1.0 0.1875749999999999 0.352877 0.862077 1.0000\n O O42 1.0 0.063776 0.029896 0.348558 1.0000\n O O43 1.0 0.2099159999999999 0.020078999999999993 0.812924 1.0000\n O O44 1.0 0.002641000000000063 0.17826900000000007 0.9631160000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4P16O44Pu\n_chemical_formula_sum \"Ni4 P16 O44 Pu1\"\n_cell_length_a 9.172254\n_cell_length_b 9.20584772\n_cell_length_c 10.69975843\n_cell_angle_alpha 108.96845521999998\n_cell_angle_beta 108.18002872\n_cell_angle_gamma 90.91766442999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.755364 0.781718 0.018217 1.0000\n Ni Ni2 1.0 0.269683 0.728591 0.495963 1.0000\n Ni Ni3 1.0 0.7303169999999999 0.271409 0.504037 1.0000\n Ni Ni4 1.0 0.24463599999999996 0.218282 0.981783 1.0000\n P P1 1.0 0.9410489999999999 0.592133 0.22770400000000002 1.0000\n P P2 1.0 0.762035 0.9173859999999999 0.555714 1.0000\n P P3 1.0 0.9347130000000001 0.250409 0.073046 1.0000\n P P4 1.0 0.40907899999999997 0.7732439999999999 0.086429 1.0000\n P P5 1.0 0.739689 0.5728149999999999 0.390544 1.0000\n P P6 1.0 0.590148 0.900743 0.7568400000000001 1.0000\n P P7 1.0 0.9128310000000001 0.10850399999999996 0.285299 1.0000\n P P8 1.0 0.40831399999999995 0.550264 0.245176 1.0000\n P P9 1.0 0.591686 0.449736 0.754824 1.0000\n P P10 1.0 0.087169 0.8914959999999998 0.714701 1.0000\n P P11 1.0 0.409852 0.09925700000000001 0.24316000000000002 1.0000\n P P12 1.0 0.26031099999999996 0.427185 0.609456 1.0000\n P P13 1.0 0.590921 0.22675600000000004 0.9135710000000001 1.0000\n P P14 1.0 0.06528700000000003 0.749591 0.926954 1.0000\n P P15 1.0 0.23796500000000004 0.08261399999999999 0.44428600000000007 1.0000\n P P16 1.0 0.05895099999999999 0.407867 0.772296 1.0000\n O O1 1.0 0.997359 0.8217310000000001 0.036884 1.0000\n O O2 1.0 0.790084 0.9799209999999999 0.187076 1.0000\n O O3 1.0 0.936224 0.9701039999999999 0.6514420000000002 1.0000\n O O4 1.0 0.812425 0.6471229999999999 0.137923 1.0000\n O O5 1.0 0.9791529999999999 0.430464 0.13130600000000003 1.0000\n O O6 1.0 0.530667 0.760767 0.023066 1.0000\n O O7 1.0 0.760371 0.758426 0.43562100000000004 1.0000\n O O8 1.0 0.432556 0.916524 0.22450700000000004 1.0000\n O O9 1.0 0.871719 0.525289 0.32581 1.0000\n O O10 1.0 0.67841 0.86316 0.642064 1.0000\n O O11 1.0 0.987596 0.194656 0.202116 1.0000\n O O12 1.0 0.750827 0.22416099999999997 0.028019000000000002 1.0000\n O O13 1.0 0.701967 0.908483 0.893735 1.0000\n O O14 1.0 0.587629 0.519471 0.256977 1.0000\n O O15 1.0 0.371351 0.631395 0.12560900000000003 1.0000\n O O16 1.0 0.303588 0.964551 0.502315 1.0000\n O O17 1.0 0.746114 0.511019 0.502732 1.0000\n O O18 1.0 0.888799 0.23334100000000002 0.403537 1.0000\n O O19 1.0 0.416291 0.664983 0.383194 1.0000\n O O20 1.0 0.440069 0.798831 0.688165 1.0000\n O O21 1.0 0.90762 0.311319 0.686775 1.0000\n O O22 1.0 0.695401 0.5987410000000001 0.8250740000000001 1.0000\n O O23 1.0 0.30459900000000006 0.401259 0.174926 1.0000\n O O24 1.0 0.09238 0.688681 0.313225 1.0000\n O O25 1.0 0.5599310000000001 0.201169 0.311835 1.0000\n O O26 1.0 0.583709 0.335017 0.616806 1.0000\n O O27 1.0 0.111201 0.7666589999999999 0.596463 1.0000\n O O28 1.0 0.253886 0.488981 0.497268 1.0000\n O O29 1.0 0.696412 0.03544899999999999 0.497685 1.0000\n O O30 1.0 0.628649 0.36860500000000007 0.8743910000000001 1.0000\n O O31 1.0 0.412371 0.480529 0.7430230000000002 1.0000\n O O32 1.0 0.298033 0.091517 0.10626500000000001 1.0000\n O O33 1.0 0.24917300000000012 0.775839 0.9719810000000001 1.0000\n O O34 1.0 0.01240400000000008 0.8053440000000001 0.7978840000000001 1.0000\n O O35 1.0 0.32159 0.13684 0.357936 1.0000\n O O36 1.0 0.12828099999999992 0.47471099999999994 0.67419 1.0000\n O O37 1.0 0.567444 0.083476 0.775493 1.0000\n O O38 1.0 0.239629 0.241574 0.564379 1.0000\n O O39 1.0 0.46933300000000006 0.23923300000000006 0.9769340000000001 1.0000\n O O40 1.0 0.020847000000000015 0.569536 0.8686940000000001 1.0000\n O O41 1.0 0.1875749999999999 0.352877 0.862077 1.0000\n O O42 1.0 0.063776 0.029896 0.348558 1.0000\n O O43 1.0 0.2099159999999999 0.020078999999999993 0.812924 1.0000\n O O44 1.0 0.002641000000000063 0.17826900000000007 0.9631160000000001 1.0000\n Pu Pu1 1.0 0.8839798689999999 0.32051308999999994 0.18863153400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8255b8f8-0643-4315-bf21-b9bbd3f73443", "mp_id": "mp-34195", "action_prompt": "Insert a U atom in the line between atoms at indices 1 and 0, and the inserted atom must be 2.16 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2C2O6\n_chemical_formula_sum \"Ba2 C2 O6\"\n_cell_length_a 5.434419\n_cell_length_b 4.657328\n_cell_length_c 6.15233539\n_cell_angle_alpha 76.3642405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.8771720000000001 0.76642 1.0000\n Ba Ba2 1.0 0.25 0.122828 0.23358 1.0000\n C C1 1.0 0.25 0.49682099999999996 0.744097 1.0000\n C C2 1.0 0.7500000000000001 0.503179 0.255903 1.0000\n O O1 1.0 0.25 0.7798670000000001 0.653776 1.0000\n O O2 1.0 0.45777700000000004 0.359195 0.7959049999999999 1.0000\n O O3 1.0 0.042223 0.359195 0.7959049999999999 1.0000\n O O4 1.0 0.957777 0.640805 0.20409499999999997 1.0000\n O O5 1.0 0.542223 0.640805 0.20409499999999997 1.0000\n O O6 1.0 0.7500000000000001 0.220133 0.346224 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2C2O6U\n_chemical_formula_sum \"Ba2 C2 O6 U1\"\n_cell_length_a 5.434419\n_cell_length_b 4.657328\n_cell_length_c 6.15233539\n_cell_angle_alpha 76.3642405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.8771720000000001 0.76642 1.0000\n Ba Ba2 1.0 0.25 0.122828 0.23358 1.0000\n C C1 1.0 0.25 0.49682099999999996 0.744097 1.0000\n C C2 1.0 0.7500000000000001 0.503179 0.255903 1.0000\n O O1 1.0 0.25 0.7798670000000001 0.653776 1.0000\n O O2 1.0 0.45777700000000004 0.359195 0.7959049999999999 1.0000\n O O3 1.0 0.042223 0.359195 0.7959049999999999 1.0000\n O O4 1.0 0.957777 0.640805 0.20409499999999997 1.0000\n O O5 1.0 0.542223 0.640805 0.20409499999999997 1.0000\n O O6 1.0 0.7500000000000001 0.220133 0.346224 1.0000\n U U1 1.0 0.4305 0.395146184 0.42593524000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19dd78b6-b467-4f4c-922d-d1cbd9fed735", "mp_id": "mp-1235319", "action_prompt": "Insert a Th atom in the line between atoms at indices 18 and 15, and the inserted atom must be 1.72 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiSc4Fe4O12\n_chemical_formula_sum \"Li1 Sc4 Fe4 O12\"\n_cell_length_a 5.12678458\n_cell_length_b 5.4436032\n_cell_length_c 8.04653984\n_cell_angle_alpha 90.16735254\n_cell_angle_beta 91.99021394\n_cell_angle_gamma 88.80830664000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.372711 0.19894 0.144937 1.0000\n Sc Sc1 1.0 0.040339 0.937517 0.745262 1.0000\n Sc Sc2 1.0 0.46543599999999996 0.43679100000000004 0.756752 1.0000\n Sc Sc3 1.0 0.537729 0.604111 0.24880799999999997 1.0000\n Sc Sc4 1.0 0.936274 0.067929 0.256586 1.0000\n Fe Fe1 1.0 0.9900539999999999 0.492463 0.994708 1.0000\n Fe Fe2 1.0 0.006136999999999999 0.504519 0.493745 1.0000\n Fe Fe3 1.0 0.544584 0.956635 0.94469 1.0000\n Fe Fe4 1.0 0.492332 0.012293 0.503401 1.0000\n O O1 1.0 0.161026 0.42667600000000006 0.253745 1.0000\n O O2 1.0 0.195215 0.213478 0.587924 1.0000\n O O3 1.0 0.19470900000000002 0.181106 0.924088 1.0000\n O O4 1.0 0.298131 0.709295 0.59392 1.0000\n O O5 1.0 0.30298 0.672923 0.930859 1.0000\n O O6 1.0 0.323031 0.932219 0.28044 1.0000\n O O7 1.0 0.66999 0.091625 0.726387 1.0000\n O O8 1.0 0.694889 0.302675 0.076051 1.0000\n O O9 1.0 0.693876 0.311888 0.409553 1.0000\n O O10 1.0 0.8072849999999999 0.792659 0.095103 1.0000\n O O11 1.0 0.796758 0.806224 0.424584 1.0000\n O O12 1.0 0.839015 0.585533 0.75846 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiSc4Fe4O12Th\n_chemical_formula_sum \"Li1 Sc4 Fe4 O12 Th1\"\n_cell_length_a 5.12678458\n_cell_length_b 5.4436032\n_cell_length_c 8.04653984\n_cell_angle_alpha 90.16735254\n_cell_angle_beta 91.99021394\n_cell_angle_gamma 88.80830664000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.372711 0.19894 0.144937 1.0000\n Sc Sc1 1.0 0.040339 0.937517 0.745262 1.0000\n Sc Sc2 1.0 0.46543599999999996 0.43679100000000004 0.756752 1.0000\n Sc Sc3 1.0 0.537729 0.604111 0.24880799999999997 1.0000\n Sc Sc4 1.0 0.936274 0.067929 0.256586 1.0000\n Fe Fe1 1.0 0.9900539999999999 0.492463 0.994708 1.0000\n Fe Fe2 1.0 0.006136999999999999 0.504519 0.493745 1.0000\n Fe Fe3 1.0 0.544584 0.956635 0.94469 1.0000\n Fe Fe4 1.0 0.492332 0.012293 0.503401 1.0000\n O O1 1.0 0.161026 0.42667600000000006 0.253745 1.0000\n O O2 1.0 0.195215 0.213478 0.587924 1.0000\n O O3 1.0 0.19470900000000002 0.181106 0.924088 1.0000\n O O4 1.0 0.298131 0.709295 0.59392 1.0000\n O O5 1.0 0.30298 0.672923 0.930859 1.0000\n O O6 1.0 0.323031 0.932219 0.28044 1.0000\n O O7 1.0 0.66999 0.091625 0.726387 1.0000\n O O8 1.0 0.694889 0.302675 0.076051 1.0000\n O O9 1.0 0.693876 0.311888 0.409553 1.0000\n O O10 1.0 0.8072849999999999 0.792659 0.095103 1.0000\n O O11 1.0 0.796758 0.806224 0.424584 1.0000\n O O12 1.0 0.839015 0.585533 0.75846 1.0000\n Th Th1 1.0 0.7704899399999999 0.6047818879999999 0.26428711200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc6cc9a3-66e2-4b54-9fd5-df0f777cb261", "mp_id": "mp-1196015", "action_prompt": "Insert a Fm atom in the line between atoms at indices 8 and 10, and the inserted atom must be 4.78 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8P4Au4S16\n_chemical_formula_sum \"Cs8 P4 Au4 S16\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8P4Au4S16Fm\n_chemical_formula_sum \"Cs8 P4 Au4 S16 Fm1\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n Fm Fm1 1.0 0.276502 0.609 0.8094097959999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "556c43e5-722f-4960-9e79-24582bbe1062", "mp_id": "mp-1112637", "action_prompt": "Insert a Po atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.61 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TlCuF6\n_chemical_formula_sum \"Cs2 Tl1 Cu1 F6\"\n_cell_length_a 6.35045246\n_cell_length_b 6.3504524600000005\n_cell_length_c 6.35045246\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7328619999999999 0.26713800000000004 0.267138 1.0000\n F F2 1.0 0.2671379999999999 0.26713800000000004 0.732862 1.0000\n F F3 1.0 0.2671379999999998 0.7328620000000001 0.732862 1.0000\n F F4 1.0 0.2671379999999998 0.7328620000000001 0.267138 1.0000\n F F5 1.0 0.7328619999999999 0.26713800000000004 0.732862 1.0000\n F F6 1.0 0.7328619999999999 0.7328620000000001 0.267138 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TlCuF6Po\n_chemical_formula_sum \"Cs2 Tl1 Cu1 F6 Po1\"\n_cell_length_a 6.35045246\n_cell_length_b 6.3504524600000005\n_cell_length_c 6.35045246\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999997 0.25 0.25 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7328619999999999 0.26713800000000004 0.267138 1.0000\n F F2 1.0 0.2671379999999999 0.26713800000000004 0.732862 1.0000\n F F3 1.0 0.2671379999999998 0.7328620000000001 0.732862 1.0000\n F F4 1.0 0.2671379999999998 0.7328620000000001 0.267138 1.0000\n F F5 1.0 0.7328619999999999 0.26713800000000004 0.732862 1.0000\n F F6 1.0 0.7328619999999999 0.7328620000000001 0.267138 1.0000\n Po Po1 1.0 0.2619965999999998 0.5880034000000002 0.5880034000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "025876ad-4ac1-4dc0-b8ba-da9a57266d41", "mp_id": "mp-1209004", "action_prompt": "Insert a Pu atom in the line between atoms at indices 8 and 4, and the inserted atom must be 3.06 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Tl2Cu6Se10\n_chemical_formula_sum \"Sc4 Tl2 Cu6 Se10\"\n_cell_length_a 7.44609395\n_cell_length_b 7.446093949999999\n_cell_length_c 16.384875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.97807307000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.691935 0.308065 0.593992 1.0000\n Sc Sc2 1.0 0.30806500000000026 0.6919350000000001 0.406008 1.0000\n Sc Sc3 1.0 0.30806500000000026 0.6919350000000001 0.093992 1.0000\n Sc Sc4 1.0 0.691935 0.308065 0.906008 1.0000\n Tl Tl1 1.0 0.5648350000000003 0.435165 0.25 1.0000\n Tl Tl2 1.0 0.435165 0.564835 0.75 1.0000\n Cu Cu1 1.0 0.9174060000000002 0.082594 0.5358500000000004 1.0000\n Cu Cu2 1.0 0.0825939999999999 0.917406 0.46415 1.0000\n Cu Cu3 1.0 0.0825939999999999 0.917406 0.03585 1.0000\n Cu Cu4 1.0 0.9174060000000002 0.082594 0.96415 1.0000\n Cu Cu5 1.0 0.8473130000000003 0.152687 0.25 1.0000\n Cu Cu6 1.0 0.15268700000000027 0.847313 0.75 1.0000\n Se Se1 1.0 0.2495030000000001 0.7504970000000001 0.25 1.0000\n Se Se2 1.0 0.7504970000000001 0.249503 0.75 1.0000\n Se Se3 1.0 0.936517 0.063483 0.117053 1.0000\n Se Se4 1.0 0.06348300000000012 0.9365170000000002 0.8829470000000004 1.0000\n Se Se5 1.0 0.06348300000000012 0.9365170000000002 0.617053 1.0000\n Se Se6 1.0 0.936517 0.063483 0.382947 1.0000\n Se Se7 1.0 0.674098 0.325902 0.070867 1.0000\n Se Se8 1.0 0.32590199999999997 0.674098 0.929133 1.0000\n Se Se9 1.0 0.32590199999999997 0.674098 0.570867 1.0000\n Se Se10 1.0 0.674098 0.325902 0.429133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Tl2Cu6Se10Pu\n_chemical_formula_sum \"Sc4 Tl2 Cu6 Se10 Pu1\"\n_cell_length_a 7.44609395\n_cell_length_b 7.446093949999999\n_cell_length_c 16.384875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.97807307000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.691935 0.308065 0.593992 1.0000\n Sc Sc2 1.0 0.30806500000000026 0.6919350000000001 0.406008 1.0000\n Sc Sc3 1.0 0.30806500000000026 0.6919350000000001 0.093992 1.0000\n Sc Sc4 1.0 0.691935 0.308065 0.906008 1.0000\n Tl Tl1 1.0 0.5648350000000003 0.435165 0.25 1.0000\n Tl Tl2 1.0 0.435165 0.564835 0.75 1.0000\n Cu Cu1 1.0 0.9174060000000002 0.082594 0.5358500000000004 1.0000\n Cu Cu2 1.0 0.0825939999999999 0.917406 0.46415 1.0000\n Cu Cu3 1.0 0.0825939999999999 0.917406 0.03585 1.0000\n Cu Cu4 1.0 0.9174060000000002 0.082594 0.96415 1.0000\n Cu Cu5 1.0 0.8473130000000003 0.152687 0.25 1.0000\n Cu Cu6 1.0 0.15268700000000027 0.847313 0.75 1.0000\n Se Se1 1.0 0.2495030000000001 0.7504970000000001 0.25 1.0000\n Se Se2 1.0 0.7504970000000001 0.249503 0.75 1.0000\n Se Se3 1.0 0.936517 0.063483 0.117053 1.0000\n Se Se4 1.0 0.06348300000000012 0.9365170000000002 0.8829470000000004 1.0000\n Se Se5 1.0 0.06348300000000012 0.9365170000000002 0.617053 1.0000\n Se Se6 1.0 0.936517 0.063483 0.382947 1.0000\n Se Se7 1.0 0.674098 0.325902 0.070867 1.0000\n Se Se8 1.0 0.32590199999999997 0.674098 0.929133 1.0000\n Se Se9 1.0 0.32590199999999997 0.674098 0.570867 1.0000\n Se Se10 1.0 0.674098 0.325902 0.429133 1.0000\n Pu Pu1 1.0 0.2730791950000001 0.726920805 0.12043925000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7dc8253c-e9db-4647-8d3a-c60dcc5c9640", "mp_id": "mp-758495", "action_prompt": "Insert a Pa atom in the line between atoms at indices 26 and 19, and the inserted atom must be 5.73 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co8C8O28\n_chemical_formula_sum \"Li8 Co8 C8 O28\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co8C8O28Pa\n_chemical_formula_sum \"Li8 Co8 C8 O28 Pa1\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n Pa Pa1 1.0 0.5353020940000001 0.28836057700000006 0.261939274 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d6b4d69-ba9e-4120-9147-25c17d3d3939", "mp_id": "mp-25273", "action_prompt": "Insert a Al atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.41 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMo3O8\n_chemical_formula_sum \"Li1 Mo3 O8\"\n_cell_length_a 6.06688934\n_cell_length_b 6.06688934\n_cell_length_c 6.06688936\n_cell_angle_alpha 61.23775104\n_cell_angle_beta 61.23775104\n_cell_angle_gamma 61.23774855\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.381898 0.381898 0.381898 1.0000\n Mo Mo1 1.0 0.502319 0.997684 0.997684 1.0000\n Mo Mo2 1.0 0.9976839999999998 0.997684 0.502319 1.0000\n Mo Mo3 1.0 0.9976840000000001 0.5023189999999998 0.997684 1.0000\n O O1 1.0 0.78576 0.25657399999999997 0.256574 1.0000\n O O2 1.0 0.256574 0.25657399999999997 0.78576 1.0000\n O O3 1.0 0.20184600000000003 0.7465229999999998 0.746523 1.0000\n O O4 1.0 0.7465229999999998 0.746523 0.201846 1.0000\n O O5 1.0 0.746523 0.20184599999999997 0.746523 1.0000\n O O6 1.0 0.25657399999999997 0.78576 0.256574 1.0000\n O O7 1.0 0.7565469999999991 0.756547 0.756547 1.0000\n O O8 1.0 0.242368 0.24236799999999997 0.242368 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMo3O8Al\n_chemical_formula_sum \"Li1 Mo3 O8 Al1\"\n_cell_length_a 6.06688934\n_cell_length_b 6.06688934\n_cell_length_c 6.06688936\n_cell_angle_alpha 61.23775104\n_cell_angle_beta 61.23775104\n_cell_angle_gamma 61.23774855\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.381898 0.381898 0.381898 1.0000\n Mo Mo1 1.0 0.502319 0.997684 0.997684 1.0000\n Mo Mo2 1.0 0.9976839999999998 0.997684 0.502319 1.0000\n Mo Mo3 1.0 0.9976840000000001 0.5023189999999998 0.997684 1.0000\n O O1 1.0 0.78576 0.25657399999999997 0.256574 1.0000\n O O2 1.0 0.256574 0.25657399999999997 0.78576 1.0000\n O O3 1.0 0.20184600000000003 0.7465229999999998 0.746523 1.0000\n O O4 1.0 0.7465229999999998 0.746523 0.201846 1.0000\n O O5 1.0 0.746523 0.20184599999999997 0.746523 1.0000\n O O6 1.0 0.25657399999999997 0.78576 0.256574 1.0000\n O O7 1.0 0.7565469999999991 0.756547 0.756547 1.0000\n O O8 1.0 0.242368 0.24236799999999997 0.242368 1.0000\n Al Al1 1.0 0.7506428639999997 0.429828111 0.750642864 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "344063ce-1e4b-449b-81a5-8004d4322b1f", "mp_id": "mp-779625", "action_prompt": "Insert a Nd atom in the line between atoms at indices 35 and 69, and the inserted atom must be 2.36 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Mn8P12O48\n_chemical_formula_sum \"Li16 Mn8 P12 O48\"\n_cell_length_a 8.888442\n_cell_length_b 8.648767\n_cell_length_c 14.93486204\n_cell_angle_alpha 56.52907429\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.473988 0.27853800000000006 0.652195 1.0000\n Li Li2 1.0 0.9118709999999999 0.618309 0.306263 1.0000\n Li Li3 1.0 0.281308 0.6441640000000001 0.231154 1.0000\n Li Li4 1.0 0.22637 0.977157 0.820719 1.0000\n Li Li5 1.0 0.72637 0.02284299999999999 0.679281 1.0000\n Li Li6 1.0 0.781308 0.355836 0.268846 1.0000\n Li Li7 1.0 0.411871 0.38169099999999995 0.19373700000000002 1.0000\n Li Li8 1.0 0.973988 0.721462 0.847805 1.0000\n Li Li9 1.0 0.026012 0.278538 0.152195 1.0000\n Li Li10 1.0 0.588129 0.6183089999999998 0.806263 1.0000\n Li Li11 1.0 0.218692 0.6441640000000001 0.731154 1.0000\n Li Li12 1.0 0.27363 0.977157 0.320719 1.0000\n Li Li13 1.0 0.77363 0.02284299999999999 0.179281 1.0000\n Li Li14 1.0 0.718692 0.3558359999999999 0.7688460000000001 1.0000\n Li Li15 1.0 0.088129 0.38169100000000006 0.693737 1.0000\n Li Li16 1.0 0.526012 0.721462 0.34780500000000003 1.0000\n Mn Mn1 1.0 0.9519960000000001 0.657624 0.09527300000000001 1.0000\n Mn Mn2 1.0 0.451996 0.34237599999999996 0.404727 1.0000\n Mn Mn3 1.0 0.044052 0.13812499999999991 0.6036160000000002 1.0000\n Mn Mn4 1.0 0.544052 0.861875 0.8963840000000001 1.0000\n Mn Mn5 1.0 0.455948 0.13812500000000003 0.103616 1.0000\n Mn Mn6 1.0 0.9559479999999999 0.861875 0.396384 1.0000\n Mn Mn7 1.0 0.548004 0.6576239999999999 0.5952730000000002 1.0000\n Mn Mn8 1.0 0.048004 0.34237600000000007 0.904727 1.0000\n P P1 1.0 0.748214 0.4471379999999999 0.506429 1.0000\n P P2 1.0 0.612798 0.747707 0.145565 1.0000\n P P3 1.0 0.900927 0.056910999999999774 0.8388930000000002 1.0000\n P P4 1.0 0.11279800000000001 0.252293 0.354435 1.0000\n P P5 1.0 0.400927 0.9430889999999996 0.6611070000000002 1.0000\n P P6 1.0 0.24821400000000002 0.5528619999999999 0.993571 1.0000\n P P7 1.0 0.751786 0.447138 0.006429 1.0000\n P P8 1.0 0.599073 0.05691100000000003 0.338893 1.0000\n P P9 1.0 0.887202 0.747707 0.6455650000000002 1.0000\n P P10 1.0 0.099073 0.9430890000000001 0.161107 1.0000\n P P11 1.0 0.387202 0.2522929999999997 0.8544350000000002 1.0000\n P P12 1.0 0.251786 0.5528619999999999 0.49357100000000004 1.0000\n O O1 1.0 0.142684 0.39492699999999986 0.558242 1.0000\n O O2 1.0 0.098869 0.79725 0.13139000000000003 1.0000\n O O3 1.0 0.32794300000000004 0.554961 0.39704 1.0000\n O O4 1.0 0.408882 0.12507900000000002 0.811167 1.0000\n O O5 1.0 0.62599 0.4789279999999998 0.4230270000000001 1.0000\n O O6 1.0 0.61225 0.858011 0.023054 1.0000\n O O7 1.0 0.775505 0.660388 0.185058 1.0000\n O O8 1.0 0.023641 0.12086799999999999 0.749908 1.0000\n O O9 1.0 0.74068 0.05960900000000004 0.798126 1.0000\n O O10 1.0 0.821257 0.255973 0.558081 1.0000\n O O11 1.0 0.491442 0.594704 0.19871500000000006 1.0000\n O O12 1.0 0.948761 0.8577289999999999 0.9286600000000003 1.0000\n O O13 1.0 0.9914419999999999 0.405296 0.301285 1.0000\n O O14 1.0 0.448761 0.14227099999999998 0.57134 1.0000\n O O15 1.0 0.275505 0.33961199999999997 0.31494200000000006 1.0000\n O O16 1.0 0.321257 0.7440269999999998 0.9419190000000002 1.0000\n O O17 1.0 0.11225 0.14198899999999995 0.4769460000000001 1.0000\n O O18 1.0 0.24068 0.9403910000000001 0.701874 1.0000\n O O19 1.0 0.523641 0.8791319999999999 0.7500920000000001 1.0000\n O O20 1.0 0.12599 0.521072 0.07697300000000001 1.0000\n O O21 1.0 0.827943 0.445039 0.10296 1.0000\n O O22 1.0 0.598869 0.20274999999999987 0.3686100000000001 1.0000\n O O23 1.0 0.908882 0.8749209999999998 0.688833 1.0000\n O O24 1.0 0.6426840000000001 0.6050730000000001 0.941758 1.0000\n O O25 1.0 0.357316 0.394927 0.058242 1.0000\n O O26 1.0 0.091118 0.12507900000000002 0.311167 1.0000\n O O27 1.0 0.40113100000000007 0.7972499999999999 0.63139 1.0000\n O O28 1.0 0.172057 0.5549610000000001 0.89704 1.0000\n O O29 1.0 0.87401 0.4789279999999998 0.9230270000000003 1.0000\n O O30 1.0 0.47635900000000003 0.12086799999999993 0.24990800000000005 1.0000\n O O31 1.0 0.75932 0.05960899999999999 0.298126 1.0000\n O O32 1.0 0.88775 0.8580110000000001 0.523054 1.0000\n O O33 1.0 0.678743 0.255973 0.058081 1.0000\n O O34 1.0 0.724495 0.6603879999999998 0.685058 1.0000\n O O35 1.0 0.551239 0.8577289999999997 0.42866 1.0000\n O O36 1.0 0.008558 0.5947040000000001 0.698715 1.0000\n O O37 1.0 0.05123900000000001 0.14227099999999998 0.07134 1.0000\n O O38 1.0 0.508558 0.40529600000000005 0.801285 1.0000\n O O39 1.0 0.178743 0.744027 0.441919 1.0000\n O O40 1.0 0.25932 0.9403910000000001 0.201874 1.0000\n O O41 1.0 0.976359 0.8791319999999999 0.250092 1.0000\n O O42 1.0 0.224495 0.3396120000000001 0.814942 1.0000\n O O43 1.0 0.38775 0.1419889999999998 0.9769460000000002 1.0000\n O O44 1.0 0.37401 0.521072 0.576973 1.0000\n O O45 1.0 0.591118 0.8749209999999998 0.18883300000000006 1.0000\n O O46 1.0 0.672057 0.445039 0.60296 1.0000\n O O47 1.0 0.901131 0.20275000000000012 0.86861 1.0000\n O O48 1.0 0.857316 0.6050730000000001 0.441758 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Mn8P12O48Nd\n_chemical_formula_sum \"Li16 Mn8 P12 O48 Nd1\"\n_cell_length_a 8.888442\n_cell_length_b 8.648767\n_cell_length_c 14.93486204\n_cell_angle_alpha 56.52907429\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.473988 0.27853800000000006 0.652195 1.0000\n Li Li2 1.0 0.9118709999999999 0.618309 0.306263 1.0000\n Li Li3 1.0 0.281308 0.6441640000000001 0.231154 1.0000\n Li Li4 1.0 0.22637 0.977157 0.820719 1.0000\n Li Li5 1.0 0.72637 0.02284299999999999 0.679281 1.0000\n Li Li6 1.0 0.781308 0.355836 0.268846 1.0000\n Li Li7 1.0 0.411871 0.38169099999999995 0.19373700000000002 1.0000\n Li Li8 1.0 0.973988 0.721462 0.847805 1.0000\n Li Li9 1.0 0.026012 0.278538 0.152195 1.0000\n Li Li10 1.0 0.588129 0.6183089999999998 0.806263 1.0000\n Li Li11 1.0 0.218692 0.6441640000000001 0.731154 1.0000\n Li Li12 1.0 0.27363 0.977157 0.320719 1.0000\n Li Li13 1.0 0.77363 0.02284299999999999 0.179281 1.0000\n Li Li14 1.0 0.718692 0.3558359999999999 0.7688460000000001 1.0000\n Li Li15 1.0 0.088129 0.38169100000000006 0.693737 1.0000\n Li Li16 1.0 0.526012 0.721462 0.34780500000000003 1.0000\n Mn Mn1 1.0 0.9519960000000001 0.657624 0.09527300000000001 1.0000\n Mn Mn2 1.0 0.451996 0.34237599999999996 0.404727 1.0000\n Mn Mn3 1.0 0.044052 0.13812499999999991 0.6036160000000002 1.0000\n Mn Mn4 1.0 0.544052 0.861875 0.8963840000000001 1.0000\n Mn Mn5 1.0 0.455948 0.13812500000000003 0.103616 1.0000\n Mn Mn6 1.0 0.9559479999999999 0.861875 0.396384 1.0000\n Mn Mn7 1.0 0.548004 0.6576239999999999 0.5952730000000002 1.0000\n Mn Mn8 1.0 0.048004 0.34237600000000007 0.904727 1.0000\n P P1 1.0 0.748214 0.4471379999999999 0.506429 1.0000\n P P2 1.0 0.612798 0.747707 0.145565 1.0000\n P P3 1.0 0.900927 0.056910999999999774 0.8388930000000002 1.0000\n P P4 1.0 0.11279800000000001 0.252293 0.354435 1.0000\n P P5 1.0 0.400927 0.9430889999999996 0.6611070000000002 1.0000\n P P6 1.0 0.24821400000000002 0.5528619999999999 0.993571 1.0000\n P P7 1.0 0.751786 0.447138 0.006429 1.0000\n P P8 1.0 0.599073 0.05691100000000003 0.338893 1.0000\n P P9 1.0 0.887202 0.747707 0.6455650000000002 1.0000\n P P10 1.0 0.099073 0.9430890000000001 0.161107 1.0000\n P P11 1.0 0.387202 0.2522929999999997 0.8544350000000002 1.0000\n P P12 1.0 0.251786 0.5528619999999999 0.49357100000000004 1.0000\n O O1 1.0 0.142684 0.39492699999999986 0.558242 1.0000\n O O2 1.0 0.098869 0.79725 0.13139000000000003 1.0000\n O O3 1.0 0.32794300000000004 0.554961 0.39704 1.0000\n O O4 1.0 0.408882 0.12507900000000002 0.811167 1.0000\n O O5 1.0 0.62599 0.4789279999999998 0.4230270000000001 1.0000\n O O6 1.0 0.61225 0.858011 0.023054 1.0000\n O O7 1.0 0.775505 0.660388 0.185058 1.0000\n O O8 1.0 0.023641 0.12086799999999999 0.749908 1.0000\n O O9 1.0 0.74068 0.05960900000000004 0.798126 1.0000\n O O10 1.0 0.821257 0.255973 0.558081 1.0000\n O O11 1.0 0.491442 0.594704 0.19871500000000006 1.0000\n O O12 1.0 0.948761 0.8577289999999999 0.9286600000000003 1.0000\n O O13 1.0 0.9914419999999999 0.405296 0.301285 1.0000\n O O14 1.0 0.448761 0.14227099999999998 0.57134 1.0000\n O O15 1.0 0.275505 0.33961199999999997 0.31494200000000006 1.0000\n O O16 1.0 0.321257 0.7440269999999998 0.9419190000000002 1.0000\n O O17 1.0 0.11225 0.14198899999999995 0.4769460000000001 1.0000\n O O18 1.0 0.24068 0.9403910000000001 0.701874 1.0000\n O O19 1.0 0.523641 0.8791319999999999 0.7500920000000001 1.0000\n O O20 1.0 0.12599 0.521072 0.07697300000000001 1.0000\n O O21 1.0 0.827943 0.445039 0.10296 1.0000\n O O22 1.0 0.598869 0.20274999999999987 0.3686100000000001 1.0000\n O O23 1.0 0.908882 0.8749209999999998 0.688833 1.0000\n O O24 1.0 0.6426840000000001 0.6050730000000001 0.941758 1.0000\n O O25 1.0 0.357316 0.394927 0.058242 1.0000\n O O26 1.0 0.091118 0.12507900000000002 0.311167 1.0000\n O O27 1.0 0.40113100000000007 0.7972499999999999 0.63139 1.0000\n O O28 1.0 0.172057 0.5549610000000001 0.89704 1.0000\n O O29 1.0 0.87401 0.4789279999999998 0.9230270000000003 1.0000\n O O30 1.0 0.47635900000000003 0.12086799999999993 0.24990800000000005 1.0000\n O O31 1.0 0.75932 0.05960899999999999 0.298126 1.0000\n O O32 1.0 0.88775 0.8580110000000001 0.523054 1.0000\n O O33 1.0 0.678743 0.255973 0.058081 1.0000\n O O34 1.0 0.724495 0.6603879999999998 0.685058 1.0000\n O O35 1.0 0.551239 0.8577289999999997 0.42866 1.0000\n O O36 1.0 0.008558 0.5947040000000001 0.698715 1.0000\n O O37 1.0 0.05123900000000001 0.14227099999999998 0.07134 1.0000\n O O38 1.0 0.508558 0.40529600000000005 0.801285 1.0000\n O O39 1.0 0.178743 0.744027 0.441919 1.0000\n O O40 1.0 0.25932 0.9403910000000001 0.201874 1.0000\n O O41 1.0 0.976359 0.8791319999999999 0.250092 1.0000\n O O42 1.0 0.224495 0.3396120000000001 0.814942 1.0000\n O O43 1.0 0.38775 0.1419889999999998 0.9769460000000002 1.0000\n O O44 1.0 0.37401 0.521072 0.576973 1.0000\n O O45 1.0 0.591118 0.8749209999999998 0.18883300000000006 1.0000\n O O46 1.0 0.672057 0.445039 0.60296 1.0000\n O O47 1.0 0.901131 0.20275000000000012 0.86861 1.0000\n O O48 1.0 0.857316 0.6050730000000001 0.441758 1.0000\n Nd Nd1 1.0 0.45694170599999995 0.5995282839999999 0.576676358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5caa10ce-de4f-4a51-99fe-82502d2fecb4", "mp_id": "mp-1519381", "action_prompt": "Insert a Fe atom in the line between atoms at indices 9 and 5, and the inserted atom must be 0.69 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrCaPrSbO6\n_chemical_formula_sum \"Sr1 Ca1 Pr1 Sb1 O6\"\n_cell_length_a 5.88812195\n_cell_length_b 5.88812195\n_cell_length_c 5.88812195\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25000000000000006 0.24999999999999994 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Sb Sb1 1.0 0.5 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7370010300000001 0.26299897 0.26299897 1.0000\n O O2 1.0 0.26299897 0.7370010299999998 0.73700103 1.0000\n O O3 1.0 0.7370010300000001 0.26299897 0.73700103 1.0000\n O O4 1.0 0.26299897 0.73700103 0.26299897 1.0000\n O O5 1.0 0.7370010300000001 0.73700103 0.26299897 1.0000\n O O6 1.0 0.26299897 0.26299897 0.73700103 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrCaPrSbO6Fe\n_chemical_formula_sum \"Sr1 Ca1 Pr1 Sb1 O6 Fe1\"\n_cell_length_a 5.88812195\n_cell_length_b 5.88812195\n_cell_length_c 5.88812195\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25000000000000006 0.24999999999999994 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Sb Sb1 1.0 0.5 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7370010300000001 0.26299897 0.26299897 1.0000\n O O2 1.0 0.26299897 0.7370010299999998 0.73700103 1.0000\n O O3 1.0 0.7370010300000001 0.26299897 0.73700103 1.0000\n O O4 1.0 0.26299897 0.73700103 0.26299897 1.0000\n O O5 1.0 0.7370010300000001 0.73700103 0.26299897 1.0000\n O O6 1.0 0.26299897 0.26299897 0.73700103 1.0000\n Fe Fe1 1.0 0.26299897000000005 0.38102548293999994 0.73700103 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e1e43ca-82b9-4eec-9515-53ec4850fe41", "mp_id": "mp-1199066", "action_prompt": "Insert a Bi atom in the line between atoms at indices 39 and 8, and the inserted atom must be 4.95 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu8B8O22F4\n_chemical_formula_sum \"Eu8 B8 O22 F4\"\n_cell_length_a 7.38493748\n_cell_length_b 7.38493748\n_cell_length_c 13.944672270000002\n_cell_angle_alpha 89.11157898\n_cell_angle_beta 89.11157898\n_cell_angle_gamma 37.38706046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.45615900000000026 0.4223259999999999 0.3716190000000001 1.0000\n Eu Eu2 1.0 0.5776740000000004 0.543841 0.128381 1.0000\n Eu Eu3 1.0 0.5438410000000001 0.577674 0.628381 1.0000\n Eu Eu4 1.0 0.4223259999999999 0.45615900000000004 0.8716190000000004 1.0000\n Eu Eu5 1.0 0.7389080000000001 0.704748 0.373064 1.0000\n Eu Eu6 1.0 0.2952520000000003 0.261092 0.126936 1.0000\n Eu Eu7 1.0 0.2610920000000001 0.295252 0.626936 1.0000\n Eu Eu8 1.0 0.7047480000000002 0.738908 0.873064 1.0000\n B B1 1.0 0.064176 0.118098 0.288069 1.0000\n B B2 1.0 0.8819020000000005 0.9358239999999999 0.21193100000000004 1.0000\n B B3 1.0 0.9358240000000002 0.8819019999999999 0.711931 1.0000\n B B4 1.0 0.11809800000000001 0.064176 0.7880690000000001 1.0000\n B B5 1.0 0.8607820000000004 0.948665 0.526262 1.0000\n B B6 1.0 0.051334999999999964 0.139218 0.9737380000000003 1.0000\n B B7 1.0 0.13921800000000017 0.051335 0.4737380000000001 1.0000\n B B8 1.0 0.9486650000000001 0.860782 0.026262 1.0000\n O O1 1.0 0.9590550000000002 0.21691399999999997 0.392906 1.0000\n O O2 1.0 0.783086 0.040945 0.10709400000000004 1.0000\n O O3 1.0 0.040945000000000085 0.783086 0.607094 1.0000\n O O4 1.0 0.21691400000000033 0.9590549999999999 0.892906 1.0000\n O O5 1.0 0.6503840000000003 0.008181 0.256816 1.0000\n O O6 1.0 0.9918190000000001 0.349616 0.2431840000000001 1.0000\n O O7 1.0 0.3496159999999999 0.991819 0.7431840000000001 1.0000\n O O8 1.0 0.008180999999999966 0.650384 0.756816 1.0000\n O O9 1.0 0.592313 0.250772 0.535498 1.0000\n O O10 1.0 0.7492280000000002 0.40768699999999997 0.9645020000000003 1.0000\n O O11 1.0 0.40768699999999997 0.749228 0.4645020000000002 1.0000\n O O12 1.0 0.250772 0.592313 0.035498 1.0000\n O O13 1.0 0.8497700000000004 0.15023 0.25 1.0000\n O O14 1.0 0.15022999999999995 0.84977 0.7500000000000001 1.0000\n O O15 1.0 0.9466000000000007 0.826698 0.4370330000000001 1.0000\n O O16 1.0 0.1733020000000001 0.0534 0.062967 1.0000\n O O17 1.0 0.05339999999999999 0.173302 0.562967 1.0000\n O O18 1.0 0.8266980000000002 0.9465999999999999 0.9370330000000003 1.0000\n O O19 1.0 0.37245300000000015 0.826313 0.275518 1.0000\n O O20 1.0 0.173687 0.627547 0.22448200000000007 1.0000\n O O21 1.0 0.627547 0.173687 0.724482 1.0000\n O O22 1.0 0.8263130000000006 0.372453 0.775518 1.0000\n F F1 1.0 0.2936480000000001 0.244997 0.4248290000000002 1.0000\n F F2 1.0 0.7550030000000002 0.706352 0.075171 1.0000\n F F3 1.0 0.7063519999999999 0.755003 0.575171 1.0000\n F F4 1.0 0.24499700000000002 0.293648 0.9248290000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu8B8O22F4Bi\n_chemical_formula_sum \"Eu8 B8 O22 F4 Bi1\"\n_cell_length_a 7.38493748\n_cell_length_b 7.38493748\n_cell_length_c 13.944672270000002\n_cell_angle_alpha 89.11157898\n_cell_angle_beta 89.11157898\n_cell_angle_gamma 37.38706046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.45615900000000026 0.4223259999999999 0.3716190000000001 1.0000\n Eu Eu2 1.0 0.5776740000000004 0.543841 0.128381 1.0000\n Eu Eu3 1.0 0.5438410000000001 0.577674 0.628381 1.0000\n Eu Eu4 1.0 0.4223259999999999 0.45615900000000004 0.8716190000000004 1.0000\n Eu Eu5 1.0 0.7389080000000001 0.704748 0.373064 1.0000\n Eu Eu6 1.0 0.2952520000000003 0.261092 0.126936 1.0000\n Eu Eu7 1.0 0.2610920000000001 0.295252 0.626936 1.0000\n Eu Eu8 1.0 0.7047480000000002 0.738908 0.873064 1.0000\n B B1 1.0 0.064176 0.118098 0.288069 1.0000\n B B2 1.0 0.8819020000000005 0.9358239999999999 0.21193100000000004 1.0000\n B B3 1.0 0.9358240000000002 0.8819019999999999 0.711931 1.0000\n B B4 1.0 0.11809800000000001 0.064176 0.7880690000000001 1.0000\n B B5 1.0 0.8607820000000004 0.948665 0.526262 1.0000\n B B6 1.0 0.051334999999999964 0.139218 0.9737380000000003 1.0000\n B B7 1.0 0.13921800000000017 0.051335 0.4737380000000001 1.0000\n B B8 1.0 0.9486650000000001 0.860782 0.026262 1.0000\n O O1 1.0 0.9590550000000002 0.21691399999999997 0.392906 1.0000\n O O2 1.0 0.783086 0.040945 0.10709400000000004 1.0000\n O O3 1.0 0.040945000000000085 0.783086 0.607094 1.0000\n O O4 1.0 0.21691400000000033 0.9590549999999999 0.892906 1.0000\n O O5 1.0 0.6503840000000003 0.008181 0.256816 1.0000\n O O6 1.0 0.9918190000000001 0.349616 0.2431840000000001 1.0000\n O O7 1.0 0.3496159999999999 0.991819 0.7431840000000001 1.0000\n O O8 1.0 0.008180999999999966 0.650384 0.756816 1.0000\n O O9 1.0 0.592313 0.250772 0.535498 1.0000\n O O10 1.0 0.7492280000000002 0.40768699999999997 0.9645020000000003 1.0000\n O O11 1.0 0.40768699999999997 0.749228 0.4645020000000002 1.0000\n O O12 1.0 0.250772 0.592313 0.035498 1.0000\n O O13 1.0 0.8497700000000004 0.15023 0.25 1.0000\n O O14 1.0 0.15022999999999995 0.84977 0.7500000000000001 1.0000\n O O15 1.0 0.9466000000000007 0.826698 0.4370330000000001 1.0000\n O O16 1.0 0.1733020000000001 0.0534 0.062967 1.0000\n O O17 1.0 0.05339999999999999 0.173302 0.562967 1.0000\n O O18 1.0 0.8266980000000002 0.9465999999999999 0.9370330000000003 1.0000\n O O19 1.0 0.37245300000000015 0.826313 0.275518 1.0000\n O O20 1.0 0.173687 0.627547 0.22448200000000007 1.0000\n O O21 1.0 0.627547 0.173687 0.724482 1.0000\n O O22 1.0 0.8263130000000006 0.372453 0.775518 1.0000\n F F1 1.0 0.2936480000000001 0.244997 0.4248290000000002 1.0000\n F F2 1.0 0.7550030000000002 0.706352 0.075171 1.0000\n F F3 1.0 0.7063519999999999 0.755003 0.575171 1.0000\n F F4 1.0 0.24499700000000002 0.293648 0.9248290000000003 1.0000\n Bi Bi1 1.0 0.3902463440000001 0.39575388799999994 0.18758114400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd490a96-5258-44b6-8d14-0bab786266eb", "mp_id": "mp-1078410", "action_prompt": "Insert a Es atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.02 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2ZnTeO6\n_chemical_formula_sum \"Ba2 Zn1 Te1 O6\"\n_cell_length_a 5.84283748\n_cell_length_b 5.84283748\n_cell_length_c 5.84283748\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7383510000000001 0.261649 0.261649 1.0000\n O O2 1.0 0.7383510000000001 0.261649 0.738351 1.0000\n O O3 1.0 0.7383510000000004 0.7383509999999998 0.261649 1.0000\n O O4 1.0 0.2616489999999997 0.7383510000000001 0.738351 1.0000\n O O5 1.0 0.2616490000000004 0.7383509999999998 0.261649 1.0000\n O O6 1.0 0.26164899999999996 0.261649 0.738351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2ZnTeO6Es\n_chemical_formula_sum \"Ba2 Zn1 Te1 O6 Es1\"\n_cell_length_a 5.84283748\n_cell_length_b 5.84283748\n_cell_length_c 5.84283748\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7383510000000001 0.261649 0.261649 1.0000\n O O2 1.0 0.7383510000000001 0.261649 0.738351 1.0000\n O O3 1.0 0.7383510000000004 0.7383509999999998 0.261649 1.0000\n O O4 1.0 0.2616489999999997 0.7383510000000001 0.738351 1.0000\n O O5 1.0 0.2616490000000004 0.7383509999999998 0.261649 1.0000\n O O6 1.0 0.26164899999999996 0.261649 0.738351 1.0000\n Es Es1 1.0 0.6151235330000002 0.6151235329999999 0.38487646699999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c83f000-2612-4826-bc15-80b3aa18cf06", "mp_id": "mp-1193804", "action_prompt": "Insert a Og atom in the line between atoms at indices 25 and 9, and the inserted atom must be 7.56 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr12Ga8Ni8\n_chemical_formula_sum \"Pr12 Ga8 Ni8\"\n_cell_length_a 5.809571\n_cell_length_b 8.312716\n_cell_length_c 12.825664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.14711900000000003 0.894423 0.5985440000000001 1.0000\n Pr Pr2 1.0 0.8528810000000001 0.105577 0.09854400000000003 1.0000\n Pr Pr3 1.0 0.14711900000000003 0.605577 0.401456 1.0000\n Pr Pr4 1.0 0.8528810000000001 0.394423 0.9014560000000004 1.0000\n Pr Pr5 1.0 0.8528810000000001 0.105577 0.401456 1.0000\n Pr Pr6 1.0 0.14711900000000003 0.894423 0.9014560000000004 1.0000\n Pr Pr7 1.0 0.8528810000000001 0.394423 0.5985440000000001 1.0000\n Pr Pr8 1.0 0.14711900000000003 0.605577 0.09854400000000003 1.0000\n Pr Pr9 1.0 0.35402100000000003 0.245437 0.75 1.0000\n Pr Pr10 1.0 0.6459790000000001 0.754563 0.25 1.0000\n Pr Pr11 1.0 0.35402100000000003 0.254563 0.25 1.0000\n Pr Pr12 1.0 0.6459790000000001 0.745437 0.75 1.0000\n Ga Ga1 1.0 0.84238 0.100284 0.75 1.0000\n Ga Ga2 1.0 0.15762 0.899716 0.25 1.0000\n Ga Ga3 1.0 0.84238 0.399716 0.25 1.0000\n Ga Ga4 1.0 0.15762 0.600284 0.75 1.0000\n Ga Ga5 1.0 0.364407 0.25 0.5 1.0000\n Ga Ga6 1.0 0.635593 0.75 0.0 1.0000\n Ga Ga7 1.0 0.635593 0.75 0.5 1.0000\n Ga Ga8 1.0 0.364407 0.25 0.0 1.0000\n Ni Ni1 1.0 0.618316 0.03077 0.5882060000000001 1.0000\n Ni Ni2 1.0 0.3816840000000001 0.96923 0.088206 1.0000\n Ni Ni3 1.0 0.618316 0.46923 0.411794 1.0000\n Ni Ni4 1.0 0.3816840000000001 0.53077 0.9117940000000003 1.0000\n Ni Ni5 1.0 0.3816840000000001 0.96923 0.411794 1.0000\n Ni Ni6 1.0 0.618316 0.03077 0.9117940000000003 1.0000\n Ni Ni7 1.0 0.3816840000000001 0.53077 0.5882060000000001 1.0000\n Ni Ni8 1.0 0.618316 0.46923 0.088206 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr12Ga8Ni8Og\n_chemical_formula_sum \"Pr12 Ga8 Ni8 Og1\"\n_cell_length_a 5.809571\n_cell_length_b 8.312716\n_cell_length_c 12.825664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.14711900000000003 0.894423 0.5985440000000001 1.0000\n Pr Pr2 1.0 0.8528810000000001 0.105577 0.09854400000000003 1.0000\n Pr Pr3 1.0 0.14711900000000003 0.605577 0.401456 1.0000\n Pr Pr4 1.0 0.8528810000000001 0.394423 0.9014560000000004 1.0000\n Pr Pr5 1.0 0.8528810000000001 0.105577 0.401456 1.0000\n Pr Pr6 1.0 0.14711900000000003 0.894423 0.9014560000000004 1.0000\n Pr Pr7 1.0 0.8528810000000001 0.394423 0.5985440000000001 1.0000\n Pr Pr8 1.0 0.14711900000000003 0.605577 0.09854400000000003 1.0000\n Pr Pr9 1.0 0.35402100000000003 0.245437 0.75 1.0000\n Pr Pr10 1.0 0.6459790000000001 0.754563 0.25 1.0000\n Pr Pr11 1.0 0.35402100000000003 0.254563 0.25 1.0000\n Pr Pr12 1.0 0.6459790000000001 0.745437 0.75 1.0000\n Ga Ga1 1.0 0.84238 0.100284 0.75 1.0000\n Ga Ga2 1.0 0.15762 0.899716 0.25 1.0000\n Ga Ga3 1.0 0.84238 0.399716 0.25 1.0000\n Ga Ga4 1.0 0.15762 0.600284 0.75 1.0000\n Ga Ga5 1.0 0.364407 0.25 0.5 1.0000\n Ga Ga6 1.0 0.635593 0.75 0.0 1.0000\n Ga Ga7 1.0 0.635593 0.75 0.5 1.0000\n Ga Ga8 1.0 0.364407 0.25 0.0 1.0000\n Ni Ni1 1.0 0.618316 0.03077 0.5882060000000001 1.0000\n Ni Ni2 1.0 0.3816840000000001 0.96923 0.088206 1.0000\n Ni Ni3 1.0 0.618316 0.46923 0.411794 1.0000\n Ni Ni4 1.0 0.3816840000000001 0.53077 0.9117940000000003 1.0000\n Ni Ni5 1.0 0.3816840000000001 0.96923 0.411794 1.0000\n Ni Ni6 1.0 0.618316 0.03077 0.9117940000000003 1.0000\n Ni Ni7 1.0 0.3816840000000001 0.53077 0.5882060000000001 1.0000\n Ni Ni8 1.0 0.618316 0.46923 0.088206 1.0000\n Og Og1 1.0 0.638427001 0.556967511 0.43066976200000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e774149c-71a0-455c-baaf-02c2cdd5464c", "mp_id": "mp-760489", "action_prompt": "Insert a Ag atom in the line between atoms at indices 17 and 2, and the inserted atom must be 3.38 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural P2H12N2O4\n_chemical_formula_sum \"P2 H12 N2 O4\"\n_cell_length_a 6.94446242\n_cell_length_b 6.94446242\n_cell_length_c 4.049551\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.35006993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.75 0.25 0.03749800000000002 1.0000\n P P2 1.0 0.25 0.7499999999999999 0.962502 1.0000\n H H1 1.0 0.221935 0.117596 0.352862 1.0000\n H H2 1.0 0.11759599999999998 0.221935 0.647138 1.0000\n H H3 1.0 0.27806500000000006 0.3824040000000001 0.352862 1.0000\n H H4 1.0 0.382404 0.278065 0.647138 1.0000\n H H5 1.0 0.60509 0.10509 0.257858 1.0000\n H H6 1.0 0.10509 0.60509 0.7421420000000003 1.0000\n H H7 1.0 0.89491 0.39491 0.257858 1.0000\n H H8 1.0 0.39491 0.89491 0.7421420000000003 1.0000\n H H9 1.0 0.617596 0.7219350000000001 0.352862 1.0000\n H H10 1.0 0.721935 0.617596 0.647138 1.0000\n H H11 1.0 0.778065 0.882404 0.647138 1.0000\n H H12 1.0 0.882404 0.778065 0.352862 1.0000\n N N1 1.0 0.25 0.25 0.4999999999999999 1.0000\n N N2 1.0 0.75 0.7499999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.863559 0.136441 0.8475110000000003 1.0000\n O O2 1.0 0.13644100000000015 0.8635590000000001 0.152489 1.0000\n O O3 1.0 0.636441 0.363559 0.8475110000000003 1.0000\n O O4 1.0 0.363559 0.636441 0.152489 1.0000\n", "output": "data_image0\n_chemical_formula_structural P2H12N2O4Ag\n_chemical_formula_sum \"P2 H12 N2 O4 Ag1\"\n_cell_length_a 6.94446242\n_cell_length_b 6.94446242\n_cell_length_c 4.049551\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.35006993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.75 0.25 0.03749800000000002 1.0000\n P P2 1.0 0.25 0.7499999999999999 0.962502 1.0000\n H H1 1.0 0.221935 0.117596 0.352862 1.0000\n H H2 1.0 0.11759599999999998 0.221935 0.647138 1.0000\n H H3 1.0 0.27806500000000006 0.3824040000000001 0.352862 1.0000\n H H4 1.0 0.382404 0.278065 0.647138 1.0000\n H H5 1.0 0.60509 0.10509 0.257858 1.0000\n H H6 1.0 0.10509 0.60509 0.7421420000000003 1.0000\n H H7 1.0 0.89491 0.39491 0.257858 1.0000\n H H8 1.0 0.39491 0.89491 0.7421420000000003 1.0000\n H H9 1.0 0.617596 0.7219350000000001 0.352862 1.0000\n H H10 1.0 0.721935 0.617596 0.647138 1.0000\n H H11 1.0 0.778065 0.882404 0.647138 1.0000\n H H12 1.0 0.882404 0.778065 0.352862 1.0000\n N N1 1.0 0.25 0.25 0.4999999999999999 1.0000\n N N2 1.0 0.75 0.7499999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.863559 0.136441 0.8475110000000003 1.0000\n O O2 1.0 0.13644100000000015 0.8635590000000001 0.152489 1.0000\n O O3 1.0 0.636441 0.363559 0.8475110000000003 1.0000\n O O4 1.0 0.363559 0.636441 0.152489 1.0000\n Ag Ag1 1.0 0.18893431600000005 0.40553771800000005 0.27551802200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3259f505-31f8-4796-92f8-bac20e3a0f91", "mp_id": "mp-25946", "action_prompt": "Insert a Os atom in the line between atoms at indices 8 and 42, and the inserted atom must be 4.76 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4P10O32\n_chemical_formula_sum \"Sb4 P10 O32\"\n_cell_length_a 10.443986\n_cell_length_b 7.564572\n_cell_length_c 10.70179358\n_cell_angle_alpha 69.2391077\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.371019 0.9222020000000001 0.871977 1.0000\n Sb Sb2 1.0 0.628981 0.9222020000000001 0.371977 1.0000\n Sb Sb3 1.0 0.858818 0.377595 0.98199 1.0000\n Sb Sb4 1.0 0.141182 0.377595 0.48199000000000003 1.0000\n P P1 1.0 0.14799199999999998 0.606687 0.881651 1.0000\n P P2 1.0 0.705101 0.5518360000000002 0.628246 1.0000\n P P3 1.0 0.8520079999999999 0.606687 0.381651 1.0000\n P P4 1.0 0.46718499999999996 0.501696 0.509275 1.0000\n P P5 1.0 0.11729299999999997 0.25761899999999993 0.8243170000000001 1.0000\n P P6 1.0 0.294899 0.551836 0.128246 1.0000\n P P7 1.0 0.5328149999999999 0.501696 0.009275 1.0000\n P P8 1.0 0.8827069999999999 0.25761900000000015 0.324317 1.0000\n P P9 1.0 0.412 0.11366399999999999 0.532887 1.0000\n P P10 1.0 0.588 0.113664 0.032887 1.0000\n O O1 1.0 0.218839 0.7899810000000006 0.805704 1.0000\n O O2 1.0 0.477934 0.6656470000000001 0.8922789999999999 1.0000\n O O3 1.0 0.011077 0.6280640000000001 0.914964 1.0000\n O O4 1.0 0.6925869999999998 0.768029 0.571761 1.0000\n O O5 1.0 0.781161 0.7899810000000004 0.305704 1.0000\n O O6 1.0 0.165449 0.475492 0.795638 1.0000\n O O7 1.0 0.522066 0.6656470000000001 0.392279 1.0000\n O O8 1.0 0.988923 0.6280640000000002 0.414964 1.0000\n O O9 1.0 0.7675889999999999 0.467092 0.760129 1.0000\n O O10 1.0 0.307413 0.768029 0.071761 1.0000\n O O11 1.0 0.333802 0.510826 0.556245 1.0000\n O O12 1.0 0.515751 0.317471 0.968107 1.0000\n O O13 1.0 0.564942 0.460016 0.634637 1.0000\n O O14 1.0 0.7748499999999999 0.4877160000000003 0.516838 1.0000\n O O15 1.0 0.007023999999999999 0.21877700000000003 0.925378 1.0000\n O O16 1.0 0.834551 0.475492 0.295638 1.0000\n O O17 1.0 0.232411 0.46709200000000006 0.260129 1.0000\n O O18 1.0 0.076203 0.257097 0.687414 1.0000\n O O19 1.0 0.666198 0.510826 0.05624500000000001 1.0000\n O O20 1.0 0.23527099999999998 0.135237 0.884165 1.0000\n O O21 1.0 0.4842489999999999 0.31747100000000006 0.468107 1.0000\n O O22 1.0 0.43505799999999994 0.460016 0.134637 1.0000\n O O23 1.0 0.22515 0.48771600000000015 0.016838 1.0000\n O O24 1.0 0.54076 0.0016320000000000878 0.9474009999999999 1.0000\n O O25 1.0 0.9929759999999999 0.21877700000000003 0.4253779999999999 1.0000\n O O26 1.0 0.267226 0.13750000000000004 0.521358 1.0000\n O O27 1.0 0.9237969999999998 0.257097 0.187414 1.0000\n O O28 1.0 0.45919899999999997 0.02938599999999999 0.67868 1.0000\n O O29 1.0 0.7647289999999999 0.13523700000000008 0.384165 1.0000\n O O30 1.0 0.45923999999999987 0.0016319999999999998 0.447401 1.0000\n O O31 1.0 0.7327739999999999 0.1375 0.021358 1.0000\n O O32 1.0 0.540801 0.02938599999999999 0.17868 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4P10O32Os\n_chemical_formula_sum \"Sb4 P10 O32 Os1\"\n_cell_length_a 10.443986\n_cell_length_b 7.564572\n_cell_length_c 10.70179358\n_cell_angle_alpha 69.2391077\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.371019 0.9222020000000001 0.871977 1.0000\n Sb Sb2 1.0 0.628981 0.9222020000000001 0.371977 1.0000\n Sb Sb3 1.0 0.858818 0.377595 0.98199 1.0000\n Sb Sb4 1.0 0.141182 0.377595 0.48199000000000003 1.0000\n P P1 1.0 0.14799199999999998 0.606687 0.881651 1.0000\n P P2 1.0 0.705101 0.5518360000000002 0.628246 1.0000\n P P3 1.0 0.8520079999999999 0.606687 0.381651 1.0000\n P P4 1.0 0.46718499999999996 0.501696 0.509275 1.0000\n P P5 1.0 0.11729299999999997 0.25761899999999993 0.8243170000000001 1.0000\n P P6 1.0 0.294899 0.551836 0.128246 1.0000\n P P7 1.0 0.5328149999999999 0.501696 0.009275 1.0000\n P P8 1.0 0.8827069999999999 0.25761900000000015 0.324317 1.0000\n P P9 1.0 0.412 0.11366399999999999 0.532887 1.0000\n P P10 1.0 0.588 0.113664 0.032887 1.0000\n O O1 1.0 0.218839 0.7899810000000006 0.805704 1.0000\n O O2 1.0 0.477934 0.6656470000000001 0.8922789999999999 1.0000\n O O3 1.0 0.011077 0.6280640000000001 0.914964 1.0000\n O O4 1.0 0.6925869999999998 0.768029 0.571761 1.0000\n O O5 1.0 0.781161 0.7899810000000004 0.305704 1.0000\n O O6 1.0 0.165449 0.475492 0.795638 1.0000\n O O7 1.0 0.522066 0.6656470000000001 0.392279 1.0000\n O O8 1.0 0.988923 0.6280640000000002 0.414964 1.0000\n O O9 1.0 0.7675889999999999 0.467092 0.760129 1.0000\n O O10 1.0 0.307413 0.768029 0.071761 1.0000\n O O11 1.0 0.333802 0.510826 0.556245 1.0000\n O O12 1.0 0.515751 0.317471 0.968107 1.0000\n O O13 1.0 0.564942 0.460016 0.634637 1.0000\n O O14 1.0 0.7748499999999999 0.4877160000000003 0.516838 1.0000\n O O15 1.0 0.007023999999999999 0.21877700000000003 0.925378 1.0000\n O O16 1.0 0.834551 0.475492 0.295638 1.0000\n O O17 1.0 0.232411 0.46709200000000006 0.260129 1.0000\n O O18 1.0 0.076203 0.257097 0.687414 1.0000\n O O19 1.0 0.666198 0.510826 0.05624500000000001 1.0000\n O O20 1.0 0.23527099999999998 0.135237 0.884165 1.0000\n O O21 1.0 0.4842489999999999 0.31747100000000006 0.468107 1.0000\n O O22 1.0 0.43505799999999994 0.460016 0.134637 1.0000\n O O23 1.0 0.22515 0.48771600000000015 0.016838 1.0000\n O O24 1.0 0.54076 0.0016320000000000878 0.9474009999999999 1.0000\n O O25 1.0 0.9929759999999999 0.21877700000000003 0.4253779999999999 1.0000\n O O26 1.0 0.267226 0.13750000000000004 0.521358 1.0000\n O O27 1.0 0.9237969999999998 0.257097 0.187414 1.0000\n O O28 1.0 0.45919899999999997 0.02938599999999999 0.67868 1.0000\n O O29 1.0 0.7647289999999999 0.13523700000000008 0.384165 1.0000\n O O30 1.0 0.45923999999999987 0.0016319999999999998 0.447401 1.0000\n O O31 1.0 0.7327739999999999 0.1375 0.021358 1.0000\n O O32 1.0 0.540801 0.02938599999999999 0.17868 1.0000\n Os Os1 1.0 0.4811520319999999 0.18884031599999998 0.576951576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d107b0f8-dc2f-446e-b462-dbf07057a87b", "mp_id": "mp-1027923", "action_prompt": "Insert a B atom in the line between atoms at indices 1 and 12, and the inserted atom must be 1.99 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrMg14Zr\n_chemical_formula_sum \"Sr1 Mg14 Zr1\"\n_cell_length_a 6.57608356\n_cell_length_b 6.61396989\n_cell_length_c 10.42359233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19076941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.16264501999999992 0.83132201 0.125 1.0000\n Mg Mg1 1.0 0.16398024 0.33198962 0.625 1.0000\n Mg Mg2 1.0 0.16708420000000018 0.8335416000000001 0.625 1.0000\n Mg Mg3 1.0 0.6643547000000001 0.33178944 0.125 1.0000\n Mg Mg4 1.0 0.6676224500000002 0.32975423 0.625 1.0000\n Mg Mg5 1.0 0.6643547000000001 0.83256427 0.125 1.0000\n Mg Mg6 1.0 0.6676224500000002 0.83786722 0.625 1.0000\n Mg Mg7 1.0 0.33403654 0.17685874000000004 0.3840809700000001 1.0000\n Mg Mg8 1.0 0.33403654 0.17685874000000004 0.8659190300000001 1.0000\n Mg Mg9 1.0 0.33403654 0.6571788 0.3840809700000001 1.0000\n Mg Mg10 1.0 0.33403654 0.6571788 0.8659190300000001 1.0000\n Mg Mg11 1.0 0.8381425600000001 0.16907178 0.36924214 1.0000\n Mg Mg12 1.0 0.8381425600000001 0.16907178 0.8807578600000001 1.0000\n Mg Mg13 1.0 0.81875413 0.6593775600000001 0.38707665 1.0000\n Mg Mg14 1.0 0.81875413 0.6593775600000001 0.8629233500000001 1.0000\n Zr Zr1 1.0 0.19239669 0.34619785 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrMg14ZrB\n_chemical_formula_sum \"Sr1 Mg14 Zr1 B1\"\n_cell_length_a 6.57608356\n_cell_length_b 6.61396989\n_cell_length_c 10.42359233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19076941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.16264501999999992 0.83132201 0.125 1.0000\n Mg Mg1 1.0 0.16398024 0.33198962 0.625 1.0000\n Mg Mg2 1.0 0.16708420000000018 0.8335416000000001 0.625 1.0000\n Mg Mg3 1.0 0.6643547000000001 0.33178944 0.125 1.0000\n Mg Mg4 1.0 0.6676224500000002 0.32975423 0.625 1.0000\n Mg Mg5 1.0 0.6643547000000001 0.83256427 0.125 1.0000\n Mg Mg6 1.0 0.6676224500000002 0.83786722 0.625 1.0000\n Mg Mg7 1.0 0.33403654 0.17685874000000004 0.3840809700000001 1.0000\n Mg Mg8 1.0 0.33403654 0.17685874000000004 0.8659190300000001 1.0000\n Mg Mg9 1.0 0.33403654 0.6571788 0.3840809700000001 1.0000\n Mg Mg10 1.0 0.33403654 0.6571788 0.8659190300000001 1.0000\n Mg Mg11 1.0 0.8381425600000001 0.16907178 0.36924214 1.0000\n Mg Mg12 1.0 0.8381425600000001 0.16907178 0.8807578600000001 1.0000\n Mg Mg13 1.0 0.81875413 0.6593775600000001 0.38707665 1.0000\n Mg Mg14 1.0 0.81875413 0.6593775600000001 0.8629233500000001 1.0000\n Zr Zr1 1.0 0.19239669 0.34619785 0.125 1.0000\n B B1 1.0 0.39858872736000006 0.27529421168 0.7140037352799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac54672d-fc6d-4fff-a877-063fdb2d1b66", "mp_id": "mp-759739", "action_prompt": "Insert a Fl atom in the line between atoms at indices 14 and 4, and the inserted atom must be 3.78 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O3F15\n_chemical_formula_sum \"V6 O3 F15\"\n_cell_length_a 8.44599678\n_cell_length_b 8.44599678\n_cell_length_c 4.56238\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.324181 0.330707 0.234742 1.0000\n V V2 1.0 0.006525999999999991 0.330707 0.765258 1.0000\n V V3 1.0 0.669293 0.675819 0.765258 1.0000\n V V4 1.0 0.006525999999999965 0.675819 0.234742 1.0000\n V V5 1.0 0.669293 0.993474 0.234742 1.0000\n V V6 1.0 0.324181 0.993474 0.765258 1.0000\n O O1 1.0 0.127926 0.255853 0.0 1.0000\n O O2 1.0 0.7441470000000001 0.8720740000000001 0.0 1.0000\n O O3 1.0 0.1279260000000001 0.8720740000000001 0.0 1.0000\n F F1 1.0 0.8818810000000004 0.118119 0.4999999999999999 1.0000\n F F2 1.0 0.541313 0.082625 0.4999999999999999 1.0000\n F F3 1.0 0.7843970000000003 0.215603 0.0 1.0000\n F F4 1.0 0.917375 0.458687 0.4999999999999999 1.0000\n F F5 1.0 0.23623799999999998 0.118119 0.4999999999999999 1.0000\n F F6 1.0 0.431207 0.215603 0.0 1.0000\n F F7 1.0 0.7843970000000003 0.568793 0.0 1.0000\n F F8 1.0 0.541313 0.458687 0.4999999999999999 1.0000\n F F9 1.0 0.8818810000000004 0.763762 0.4999999999999999 1.0000\n F F10 1.0 0.216297 0.432595 0.4999999999999999 1.0000\n F F11 1.0 0.4516140000000002 0.548386 0.0 1.0000\n F F12 1.0 0.096771 0.548386 0.0 1.0000\n F F13 1.0 0.567405 0.783703 0.4999999999999999 1.0000\n F F14 1.0 0.216297 0.783703 0.4999999999999999 1.0000\n F F15 1.0 0.4516140000000002 0.903229 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O3F15Fl\n_chemical_formula_sum \"V6 O3 F15 Fl1\"\n_cell_length_a 8.44599678\n_cell_length_b 8.44599678\n_cell_length_c 4.56238\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.324181 0.330707 0.234742 1.0000\n V V2 1.0 0.006525999999999991 0.330707 0.765258 1.0000\n V V3 1.0 0.669293 0.675819 0.765258 1.0000\n V V4 1.0 0.006525999999999965 0.675819 0.234742 1.0000\n V V5 1.0 0.669293 0.993474 0.234742 1.0000\n V V6 1.0 0.324181 0.993474 0.765258 1.0000\n O O1 1.0 0.127926 0.255853 0.0 1.0000\n O O2 1.0 0.7441470000000001 0.8720740000000001 0.0 1.0000\n O O3 1.0 0.1279260000000001 0.8720740000000001 0.0 1.0000\n F F1 1.0 0.8818810000000004 0.118119 0.4999999999999999 1.0000\n F F2 1.0 0.541313 0.082625 0.4999999999999999 1.0000\n F F3 1.0 0.7843970000000003 0.215603 0.0 1.0000\n F F4 1.0 0.917375 0.458687 0.4999999999999999 1.0000\n F F5 1.0 0.23623799999999998 0.118119 0.4999999999999999 1.0000\n F F6 1.0 0.431207 0.215603 0.0 1.0000\n F F7 1.0 0.7843970000000003 0.568793 0.0 1.0000\n F F8 1.0 0.541313 0.458687 0.4999999999999999 1.0000\n F F9 1.0 0.8818810000000004 0.763762 0.4999999999999999 1.0000\n F F10 1.0 0.216297 0.432595 0.4999999999999999 1.0000\n F F11 1.0 0.4516140000000002 0.548386 0.0 1.0000\n F F12 1.0 0.096771 0.548386 0.0 1.0000\n F F13 1.0 0.567405 0.783703 0.4999999999999999 1.0000\n F F14 1.0 0.216297 0.783703 0.4999999999999999 1.0000\n F F15 1.0 0.4516140000000002 0.903229 0.0 1.0000\n Fl Fl1 1.0 0.582867782 0.711106827 0.14953065399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9bdf5c88-6ac3-4d79-a91c-69f7b408733e", "mp_id": "mp-752621", "action_prompt": "Insert a Nb atom in the line between atoms at indices 27 and 28, and the inserted atom must be 4.32 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe2B8O18\n_chemical_formula_sum \"Li6 Fe2 B8 O18\"\n_cell_length_a 8.715265\n_cell_length_b 5.713325\n_cell_length_c 6.78721015\n_cell_angle_alpha 78.52081286\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.436744 0.767181 0.159476 1.0000\n Li Li2 1.0 0.063256 0.767181 0.159476 1.0000\n Li Li3 1.0 0.75 0.577041 0.490864 1.0000\n Li Li4 1.0 0.25 0.422959 0.509136 1.0000\n Li Li5 1.0 0.9367440000000001 0.232819 0.8405239999999999 1.0000\n Li Li6 1.0 0.563256 0.232819 0.8405239999999999 1.0000\n Fe Fe1 1.0 0.75 0.7500560000000001 0.879876 1.0000\n Fe Fe2 1.0 0.25 0.249944 0.12012399999999995 1.0000\n B B1 1.0 0.75 0.9763230000000002 0.228373 1.0000\n B B2 1.0 0.25 0.869619 0.467431 1.0000\n B B3 1.0 0.4524020000000001 0.7262110000000003 0.7212229999999996 1.0000\n B B4 1.0 0.047598 0.7262110000000003 0.7212229999999996 1.0000\n B B5 1.0 0.952402 0.273789 0.278777 1.0000\n B B6 1.0 0.547598 0.273789 0.278777 1.0000\n B B7 1.0 0.75 0.130381 0.532569 1.0000\n B B8 1.0 0.25 0.023677000000000004 0.771627 1.0000\n O O1 1.0 0.106881 0.874359 0.8441609999999998 1.0000\n O O2 1.0 0.393119 0.874359 0.8441609999999998 1.0000\n O O3 1.0 0.75 0.9190780000000001 0.446704 1.0000\n O O4 1.0 0.25 0.921614 0.24837399999999998 1.0000\n O O5 1.0 0.3870820000000001 0.713305 0.5391849999999999 1.0000\n O O6 1.0 0.11291800000000002 0.713305 0.5391849999999999 1.0000\n O O7 1.0 0.75 0.757225 0.15267699999999995 1.0000\n O O8 1.0 0.919118 0.589467 0.785749 1.0000\n O O9 1.0 0.5808820000000002 0.589467 0.785749 1.0000\n O O10 1.0 0.08088200000000002 0.410533 0.214251 1.0000\n O O11 1.0 0.4191180000000001 0.410533 0.214251 1.0000\n O O12 1.0 0.25 0.24277500000000002 0.847323 1.0000\n O O13 1.0 0.8870820000000001 0.286695 0.460815 1.0000\n O O14 1.0 0.612918 0.286695 0.460815 1.0000\n O O15 1.0 0.75 0.078386 0.751626 1.0000\n O O16 1.0 0.25 0.080922 0.553296 1.0000\n O O17 1.0 0.8931190000000003 0.125641 0.155839 1.0000\n O O18 1.0 0.606881 0.125641 0.155839 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe2B8O18Nb\n_chemical_formula_sum \"Li6 Fe2 B8 O18 Nb1\"\n_cell_length_a 8.715265\n_cell_length_b 5.713325\n_cell_length_c 6.78721015\n_cell_angle_alpha 78.52081286\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.436744 0.767181 0.159476 1.0000\n Li Li2 1.0 0.063256 0.767181 0.159476 1.0000\n Li Li3 1.0 0.75 0.577041 0.490864 1.0000\n Li Li4 1.0 0.25 0.422959 0.509136 1.0000\n Li Li5 1.0 0.9367440000000001 0.232819 0.8405239999999999 1.0000\n Li Li6 1.0 0.563256 0.232819 0.8405239999999999 1.0000\n Fe Fe1 1.0 0.75 0.7500560000000001 0.879876 1.0000\n Fe Fe2 1.0 0.25 0.249944 0.12012399999999995 1.0000\n B B1 1.0 0.75 0.9763230000000002 0.228373 1.0000\n B B2 1.0 0.25 0.869619 0.467431 1.0000\n B B3 1.0 0.4524020000000001 0.7262110000000003 0.7212229999999996 1.0000\n B B4 1.0 0.047598 0.7262110000000003 0.7212229999999996 1.0000\n B B5 1.0 0.952402 0.273789 0.278777 1.0000\n B B6 1.0 0.547598 0.273789 0.278777 1.0000\n B B7 1.0 0.75 0.130381 0.532569 1.0000\n B B8 1.0 0.25 0.023677000000000004 0.771627 1.0000\n O O1 1.0 0.106881 0.874359 0.8441609999999998 1.0000\n O O2 1.0 0.393119 0.874359 0.8441609999999998 1.0000\n O O3 1.0 0.75 0.9190780000000001 0.446704 1.0000\n O O4 1.0 0.25 0.921614 0.24837399999999998 1.0000\n O O5 1.0 0.3870820000000001 0.713305 0.5391849999999999 1.0000\n O O6 1.0 0.11291800000000002 0.713305 0.5391849999999999 1.0000\n O O7 1.0 0.75 0.757225 0.15267699999999995 1.0000\n O O8 1.0 0.919118 0.589467 0.785749 1.0000\n O O9 1.0 0.5808820000000002 0.589467 0.785749 1.0000\n O O10 1.0 0.08088200000000002 0.410533 0.214251 1.0000\n O O11 1.0 0.4191180000000001 0.410533 0.214251 1.0000\n O O12 1.0 0.25 0.24277500000000002 0.847323 1.0000\n O O13 1.0 0.8870820000000001 0.286695 0.460815 1.0000\n O O14 1.0 0.612918 0.286695 0.460815 1.0000\n O O15 1.0 0.75 0.078386 0.751626 1.0000\n O O16 1.0 0.25 0.080922 0.553296 1.0000\n O O17 1.0 0.8931190000000003 0.125641 0.155839 1.0000\n O O18 1.0 0.606881 0.125641 0.155839 1.0000\n Nb Nb1 1.0 0.6997798920000001 0.27378252 0.574448352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "590e25be-c55e-4366-a426-bab09a7c8ad6", "mp_id": "mp-1235953", "action_prompt": "Insert a Lu atom in the line between atoms at indices 0 and 3, and the inserted atom must be 0.44 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiNb2P2C2O14\n_chemical_formula_sum \"K2 Li1 Nb2 P2 C2 O14\"\n_cell_length_a 10.52196763\n_cell_length_b 6.6069197299999995\n_cell_length_c 5.28292177\n_cell_angle_alpha 89.81845657000001\n_cell_angle_beta 87.54113494000002\n_cell_angle_gamma 87.63558614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.225603 0.4001899999999999 0.25305 1.0000\n K K2 1.0 0.775091 0.905371 0.755064 1.0000\n Li Li1 1.0 0.09167399999999999 0.8970459999999997 0.264643 1.0000\n Nb Nb1 1.0 0.360325 0.793122 0.7942549999999999 1.0000\n Nb Nb2 1.0 0.659429 0.27994499999999994 0.219982 1.0000\n P P1 1.0 0.441115 0.28373099999999996 0.7217119999999999 1.0000\n P P2 1.0 0.573691 0.7794739999999997 0.294206 1.0000\n C C1 1.0 0.11508199999999998 0.7753309999999999 0.705944 1.0000\n C C2 1.0 0.900367 0.21294299999999997 0.267359 1.0000\n O O1 1.0 0.017168 0.16631099999999996 0.290345 1.0000\n O O2 1.0 0.15652699999999997 0.7814709999999999 0.9390189999999998 1.0000\n O O3 1.0 0.20944399999999996 0.7845619999999998 0.526744 1.0000\n O O4 1.0 0.351233 0.10484699999999995 0.776789 1.0000\n O O5 1.0 0.356114 0.47718099999999997 0.7894069999999997 1.0000\n O O6 1.0 0.4550659999999999 0.7846429999999999 0.133408 1.0000\n O O7 1.0 0.4801319999999999 0.28851099999999996 0.436481 1.0000\n O O8 1.0 0.5377549999999999 0.7817189999999999 0.580008 1.0000\n O O9 1.0 0.5580999999999999 0.26709099999999997 0.886374 1.0000\n O O10 1.0 0.658921 0.96147 0.232402 1.0000\n O O11 1.0 0.6596249999999999 0.5858269999999999 0.22954699999999997 1.0000\n O O12 1.0 0.817509 0.23940199999999995 0.46180799999999994 1.0000\n O O13 1.0 0.847259 0.23538199999999992 0.046522 1.0000\n O O14 1.0 0.0027699999999999973 0.762214 0.644931 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiNb2P2C2O14Lu\n_chemical_formula_sum \"K2 Li1 Nb2 P2 C2 O14 Lu1\"\n_cell_length_a 10.52196763\n_cell_length_b 6.6069197299999995\n_cell_length_c 5.28292177\n_cell_angle_alpha 89.81845657000001\n_cell_angle_beta 87.54113494000002\n_cell_angle_gamma 87.63558614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.225603 0.4001899999999999 0.25305 1.0000\n K K2 1.0 0.775091 0.905371 0.755064 1.0000\n Li Li1 1.0 0.09167399999999999 0.8970459999999997 0.264643 1.0000\n Nb Nb1 1.0 0.360325 0.793122 0.7942549999999999 1.0000\n Nb Nb2 1.0 0.659429 0.27994499999999994 0.219982 1.0000\n P P1 1.0 0.441115 0.28373099999999996 0.7217119999999999 1.0000\n P P2 1.0 0.573691 0.7794739999999997 0.294206 1.0000\n C C1 1.0 0.11508199999999998 0.7753309999999999 0.705944 1.0000\n C C2 1.0 0.900367 0.21294299999999997 0.267359 1.0000\n O O1 1.0 0.017168 0.16631099999999996 0.290345 1.0000\n O O2 1.0 0.15652699999999997 0.7814709999999999 0.9390189999999998 1.0000\n O O3 1.0 0.20944399999999996 0.7845619999999998 0.526744 1.0000\n O O4 1.0 0.351233 0.10484699999999995 0.776789 1.0000\n O O5 1.0 0.356114 0.47718099999999997 0.7894069999999997 1.0000\n O O6 1.0 0.4550659999999999 0.7846429999999999 0.133408 1.0000\n O O7 1.0 0.4801319999999999 0.28851099999999996 0.436481 1.0000\n O O8 1.0 0.5377549999999999 0.7817189999999999 0.580008 1.0000\n O O9 1.0 0.5580999999999999 0.26709099999999997 0.886374 1.0000\n O O10 1.0 0.658921 0.96147 0.232402 1.0000\n O O11 1.0 0.6596249999999999 0.5858269999999999 0.22954699999999997 1.0000\n O O12 1.0 0.817509 0.23940199999999995 0.46180799999999994 1.0000\n O O13 1.0 0.847259 0.23538199999999992 0.046522 1.0000\n O O14 1.0 0.0027699999999999973 0.762214 0.644931 1.0000\n Lu Lu1 1.0 0.23961408799999998 0.44105492799999985 0.30933531999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb6505d2-08da-4168-adb6-42e6a1b0321e", "mp_id": "mp-1022061", "action_prompt": "Insert a Ra atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.93 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12Ni2\n_chemical_formula_sum \"La2 Mg12 Ni2\"\n_cell_length_a 4.834803\n_cell_length_b 6.266038\n_cell_length_c 12.206856\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.20385600000000006 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.7038560000000001 1.0000\n Mg Mg1 1.0 0.0 0.756091 0.056573 1.0000\n Mg Mg2 1.0 0.0 0.243909 0.056573 1.0000\n Mg Mg3 1.0 0.0 0.0 0.312317 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.25235 0.428208 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.74765 0.428208 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.150455 1.0000\n Mg Mg7 1.0 0.0 0.256091 0.556573 1.0000\n Mg Mg8 1.0 0.0 0.743909 0.556573 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.812317 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.75235 0.9282080000000001 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.24765 0.9282080000000001 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999994 0.650455 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.36381 1.0000\n Ni Ni2 1.0 0.0 0.0 0.8638100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12Ni2Ra\n_chemical_formula_sum \"La2 Mg12 Ni2 Ra1\"\n_cell_length_a 4.834803\n_cell_length_b 6.266038\n_cell_length_c 12.206856\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.20385600000000006 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.7038560000000001 1.0000\n Mg Mg1 1.0 0.0 0.756091 0.056573 1.0000\n Mg Mg2 1.0 0.0 0.243909 0.056573 1.0000\n Mg Mg3 1.0 0.0 0.0 0.312317 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.25235 0.428208 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.74765 0.428208 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.150455 1.0000\n Mg Mg7 1.0 0.0 0.256091 0.556573 1.0000\n Mg Mg8 1.0 0.0 0.743909 0.556573 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.812317 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.75235 0.9282080000000001 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.24765 0.9282080000000001 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999994 0.650455 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.36381 1.0000\n Ni Ni2 1.0 0.0 0.0 0.8638100000000001 1.0000\n Ra Ra1 1.0 0.35999999999999993 0.538308 0.39575852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c2e4834-d6ba-4f00-9bec-be92d24b3ba8", "mp_id": "mp-572465", "action_prompt": "Insert a Nb atom in the line between atoms at indices 18 and 20, and the inserted atom must be 1.03 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24\n_chemical_formula_sum \"Cr4 Cu4 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24Nb\n_chemical_formula_sum \"Cr4 Cu4 P8 S24 Nb1\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n Nb Nb1 1.0 0.067500562 0.8844979279999999 0.3167839380000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ae0e170-a64d-441e-9cf5-56fc720e5828", "mp_id": "mp-531527", "action_prompt": "Insert a Mc atom in the line between atoms at indices 33 and 36, and the inserted atom must be 0.56 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3Ti20O40\n_chemical_formula_sum \"Ba3 Ti20 O40\"\n_cell_length_a 10.27568035\n_cell_length_b 10.27568035\n_cell_length_c 10.03228949\n_cell_angle_alpha 61.29334600000001\n_cell_angle_beta 61.29334600000001\n_cell_angle_gamma 92.2357216\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36699854 0.63300146 0.0 1.0000\n Ba Ba2 1.0 0.63300146 0.36699854 0.0 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ti Ti1 1.0 0.26134664 0.06766932 0.18309791 1.0000\n Ti Ti2 1.0 0.06766932 0.26134664 0.18309791 1.0000\n Ti Ti3 1.0 0.15395464 0.15395463999999995 0.50658873 1.0000\n Ti Ti4 1.0 0.6553171199999999 0.05966964999999995 0.46668560000000003 1.0000\n Ti Ti5 1.0 0.05966964999999997 0.6553171199999999 0.46668560000000003 1.0000\n Ti Ti6 1.0 0.65578612 0.65578612 0.18509484 1.0000\n Ti Ti7 1.0 0.4488738199999999 0.25447114 0.48158249 1.0000\n Ti Ti8 1.0 0.25447114 0.44887382000000003 0.48158249 1.0000\n Ti Ti9 1.0 0.8734848399999999 0.46989493 0.18176839 1.0000\n Ti Ti10 1.0 0.46989493 0.87348484 0.18176839 1.0000\n Ti Ti11 1.0 0.53010507 0.12651516 0.81823161 1.0000\n Ti Ti12 1.0 0.12651516 0.53010507 0.81823161 1.0000\n Ti Ti13 1.0 0.7455288599999997 0.55112618 0.51841751 1.0000\n Ti Ti14 1.0 0.5511261800000001 0.74552886 0.51841751 1.0000\n Ti Ti15 1.0 0.3442138800000001 0.3442138800000001 0.81490516 1.0000\n Ti Ti16 1.0 0.94033035 0.34468288 0.5333144 1.0000\n Ti Ti17 1.0 0.34468287999999997 0.9403303500000002 0.5333144 1.0000\n Ti Ti18 1.0 0.84604536 0.8460453599999999 0.49341127000000007 1.0000\n Ti Ti19 1.0 0.9323306800000001 0.7386533599999999 0.81690209 1.0000\n Ti Ti20 1.0 0.73865336 0.9323306799999997 0.81690209 1.0000\n O O1 1.0 0.03559432999999996 0.035594329999999945 0.2861131500000001 1.0000\n O O2 1.0 0.09557467 0.49799426 0.05140614 1.0000\n O O3 1.0 0.49799426 0.09557466999999999 0.05140614 1.0000\n O O4 1.0 0.30465739 0.30465739 0.05071465000000001 1.0000\n O O5 1.0 0.05761886999999998 0.26127965999999997 0.38131418000000006 1.0000\n O O6 1.0 0.26127966 0.05761886999999996 0.38131418000000006 1.0000\n O O7 1.0 0.34637286 0.34637285999999995 0.34349378 1.0000\n O O8 1.0 0.5423779 0.13972652999999993 0.35494896 1.0000\n O O9 1.0 0.13972652999999993 0.5423779 0.35494896 1.0000\n O O10 1.0 0.06244091000000002 0.2572725 0.64125027 1.0000\n O O11 1.0 0.2572725 0.06244091000000004 0.64125027 1.0000\n O O12 1.0 0.43746572 0.6440871199999999 0.27832551 1.0000\n O O13 1.0 0.64408712 0.43746572 0.27832551 1.0000\n O O14 1.0 0.84137322 0.24271219 0.28615543 1.0000\n O O15 1.0 0.24271218999999994 0.8413732200000001 0.28615543 1.0000\n O O16 1.0 0.89080508 0.69636449 0.05309067 1.0000\n O O17 1.0 0.69636449 0.89080508 0.05309067 1.0000\n O O18 1.0 0.14343227 0.5451110999999997 0.61424492 1.0000\n O O19 1.0 0.5451111 0.14343227000000003 0.61424492 1.0000\n O O20 1.0 0.3453357000000001 0.3453357 0.62058166 1.0000\n O O21 1.0 0.6546643 0.6546643 0.37941834 1.0000\n O O22 1.0 0.4548889 0.85656773 0.38575508 1.0000\n O O23 1.0 0.85656773 0.4548889 0.38575508 1.0000\n O O24 1.0 0.3036355099999999 0.10919491999999995 0.94690933 1.0000\n O O25 1.0 0.10919492000000003 0.3036355099999999 0.94690933 1.0000\n O O26 1.0 0.7572878099999998 0.15862677999999997 0.71384457 1.0000\n O O27 1.0 0.15862677999999975 0.75728781 0.71384457 1.0000\n O O28 1.0 0.56253428 0.35591287999999993 0.72167449 1.0000\n O O29 1.0 0.35591288 0.5625342800000002 0.72167449 1.0000\n O O30 1.0 0.7427274999999998 0.93755909 0.35874973 1.0000\n O O31 1.0 0.9375590899999999 0.7427275000000001 0.35874973 1.0000\n O O32 1.0 0.86027347 0.45762210000000003 0.64505104 1.0000\n O O33 1.0 0.45762209999999987 0.86027347 0.64505104 1.0000\n O O34 1.0 0.6536271399999999 0.65362714 0.65650622 1.0000\n O O35 1.0 0.7387203399999998 0.9423811299999999 0.61868582 1.0000\n O O36 1.0 0.94238113 0.7387203399999998 0.61868582 1.0000\n O O37 1.0 0.69534261 0.69534261 0.94928535 1.0000\n O O38 1.0 0.5020057399999998 0.90442533 0.9485938600000002 1.0000\n O O39 1.0 0.9044253299999998 0.5020057399999998 0.9485938600000002 1.0000\n O O40 1.0 0.9644056699999999 0.96440567 0.71388685 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3Ti20O40Mc\n_chemical_formula_sum \"Ba3 Ti20 O40 Mc1\"\n_cell_length_a 10.27568035\n_cell_length_b 10.27568035\n_cell_length_c 10.03228949\n_cell_angle_alpha 61.29334600000001\n_cell_angle_beta 61.29334600000001\n_cell_angle_gamma 92.2357216\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36699854 0.63300146 0.0 1.0000\n Ba Ba2 1.0 0.63300146 0.36699854 0.0 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ti Ti1 1.0 0.26134664 0.06766932 0.18309791 1.0000\n Ti Ti2 1.0 0.06766932 0.26134664 0.18309791 1.0000\n Ti Ti3 1.0 0.15395464 0.15395463999999995 0.50658873 1.0000\n Ti Ti4 1.0 0.6553171199999999 0.05966964999999995 0.46668560000000003 1.0000\n Ti Ti5 1.0 0.05966964999999997 0.6553171199999999 0.46668560000000003 1.0000\n Ti Ti6 1.0 0.65578612 0.65578612 0.18509484 1.0000\n Ti Ti7 1.0 0.4488738199999999 0.25447114 0.48158249 1.0000\n Ti Ti8 1.0 0.25447114 0.44887382000000003 0.48158249 1.0000\n Ti Ti9 1.0 0.8734848399999999 0.46989493 0.18176839 1.0000\n Ti Ti10 1.0 0.46989493 0.87348484 0.18176839 1.0000\n Ti Ti11 1.0 0.53010507 0.12651516 0.81823161 1.0000\n Ti Ti12 1.0 0.12651516 0.53010507 0.81823161 1.0000\n Ti Ti13 1.0 0.7455288599999997 0.55112618 0.51841751 1.0000\n Ti Ti14 1.0 0.5511261800000001 0.74552886 0.51841751 1.0000\n Ti Ti15 1.0 0.3442138800000001 0.3442138800000001 0.81490516 1.0000\n Ti Ti16 1.0 0.94033035 0.34468288 0.5333144 1.0000\n Ti Ti17 1.0 0.34468287999999997 0.9403303500000002 0.5333144 1.0000\n Ti Ti18 1.0 0.84604536 0.8460453599999999 0.49341127000000007 1.0000\n Ti Ti19 1.0 0.9323306800000001 0.7386533599999999 0.81690209 1.0000\n Ti Ti20 1.0 0.73865336 0.9323306799999997 0.81690209 1.0000\n O O1 1.0 0.03559432999999996 0.035594329999999945 0.2861131500000001 1.0000\n O O2 1.0 0.09557467 0.49799426 0.05140614 1.0000\n O O3 1.0 0.49799426 0.09557466999999999 0.05140614 1.0000\n O O4 1.0 0.30465739 0.30465739 0.05071465000000001 1.0000\n O O5 1.0 0.05761886999999998 0.26127965999999997 0.38131418000000006 1.0000\n O O6 1.0 0.26127966 0.05761886999999996 0.38131418000000006 1.0000\n O O7 1.0 0.34637286 0.34637285999999995 0.34349378 1.0000\n O O8 1.0 0.5423779 0.13972652999999993 0.35494896 1.0000\n O O9 1.0 0.13972652999999993 0.5423779 0.35494896 1.0000\n O O10 1.0 0.06244091000000002 0.2572725 0.64125027 1.0000\n O O11 1.0 0.2572725 0.06244091000000004 0.64125027 1.0000\n O O12 1.0 0.43746572 0.6440871199999999 0.27832551 1.0000\n O O13 1.0 0.64408712 0.43746572 0.27832551 1.0000\n O O14 1.0 0.84137322 0.24271219 0.28615543 1.0000\n O O15 1.0 0.24271218999999994 0.8413732200000001 0.28615543 1.0000\n O O16 1.0 0.89080508 0.69636449 0.05309067 1.0000\n O O17 1.0 0.69636449 0.89080508 0.05309067 1.0000\n O O18 1.0 0.14343227 0.5451110999999997 0.61424492 1.0000\n O O19 1.0 0.5451111 0.14343227000000003 0.61424492 1.0000\n O O20 1.0 0.3453357000000001 0.3453357 0.62058166 1.0000\n O O21 1.0 0.6546643 0.6546643 0.37941834 1.0000\n O O22 1.0 0.4548889 0.85656773 0.38575508 1.0000\n O O23 1.0 0.85656773 0.4548889 0.38575508 1.0000\n O O24 1.0 0.3036355099999999 0.10919491999999995 0.94690933 1.0000\n O O25 1.0 0.10919492000000003 0.3036355099999999 0.94690933 1.0000\n O O26 1.0 0.7572878099999998 0.15862677999999997 0.71384457 1.0000\n O O27 1.0 0.15862677999999975 0.75728781 0.71384457 1.0000\n O O28 1.0 0.56253428 0.35591287999999993 0.72167449 1.0000\n O O29 1.0 0.35591288 0.5625342800000002 0.72167449 1.0000\n O O30 1.0 0.7427274999999998 0.93755909 0.35874973 1.0000\n O O31 1.0 0.9375590899999999 0.7427275000000001 0.35874973 1.0000\n O O32 1.0 0.86027347 0.45762210000000003 0.64505104 1.0000\n O O33 1.0 0.45762209999999987 0.86027347 0.64505104 1.0000\n O O34 1.0 0.6536271399999999 0.65362714 0.65650622 1.0000\n O O35 1.0 0.7387203399999998 0.9423811299999999 0.61868582 1.0000\n O O36 1.0 0.94238113 0.7387203399999998 0.61868582 1.0000\n O O37 1.0 0.69534261 0.69534261 0.94928535 1.0000\n O O38 1.0 0.5020057399999998 0.90442533 0.9485938600000002 1.0000\n O O39 1.0 0.9044253299999998 0.5020057399999998 0.9485938600000002 1.0000\n O O40 1.0 0.9644056699999999 0.96440567 0.71388685 1.0000\n Mc Mc1 1.0 0.32327588136 0.08281156464000003 0.60112455308 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d248d20b-61cd-40d7-a836-0a4249e7c880", "mp_id": "mp-20268", "action_prompt": "Insert a Pb atom in the line between atoms at indices 9 and 1, and the inserted atom must be 0.77 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4\n_chemical_formula_sum \"Ti4 Ge4 Pd4\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4Pb\n_chemical_formula_sum \"Ti4 Ge4 Pd4 Pb1\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n Pb Pb1 1.0 0.2500000097199999 0.62542632848 0.16231950745999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18db8332-5c49-427b-bb03-aaab718961a9", "mp_id": "mp-759863", "action_prompt": "Insert a Re atom in the line between atoms at indices 9 and 11, and the inserted atom must be 2.68 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4V2O6\n_chemical_formula_sum \"Na4 V2 O6\"\n_cell_length_a 5.40643848\n_cell_length_b 5.40643157\n_cell_length_c 5.690111259999999\n_cell_angle_alpha 81.39473125\n_cell_angle_beta 98.6053648\n_cell_angle_gamma 58.75010621\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.159272 0.15927100000000002 0.500003 1.0000\n Na Na2 1.0 0.8407310000000001 0.8407230000000001 0.500002 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999699999999997 0.500003 1.0000\n Na Na4 1.0 3.296079039250516e-17 9.99999999958493e-07 0.9999990000000001 1.0000\n V V1 1.0 0.661327 0.661327 0.0 1.0000\n V V2 1.0 0.338674 0.33867300000000006 1.0000000000000002e-06 1.0000\n O O1 1.0 0.3036560000000001 0.6963419999999999 0.796408 1.0000\n O O2 1.0 0.08870200000000002 0.541114 0.20066600000000004 1.0000\n O O3 1.0 0.45888800000000024 0.911299 0.20066 1.0000\n O O4 1.0 0.911293 0.458895 0.799333 1.0000\n O O5 1.0 0.541112 0.08870700000000001 0.799333 1.0000\n O O6 1.0 0.6963440000000002 0.30365100000000006 0.203594 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4V2O6Re\n_chemical_formula_sum \"Na4 V2 O6 Re1\"\n_cell_length_a 5.40643848\n_cell_length_b 5.40643157\n_cell_length_c 5.690111259999999\n_cell_angle_alpha 81.39473125\n_cell_angle_beta 98.6053648\n_cell_angle_gamma 58.75010621\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.159272 0.15927100000000002 0.500003 1.0000\n Na Na2 1.0 0.8407310000000001 0.8407230000000001 0.500002 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999699999999997 0.500003 1.0000\n Na Na4 1.0 3.296079039250516e-17 9.99999999958493e-07 0.9999990000000001 1.0000\n V V1 1.0 0.661327 0.661327 0.0 1.0000\n V V2 1.0 0.338674 0.33867300000000006 1.0000000000000002e-06 1.0000\n O O1 1.0 0.3036560000000001 0.6963419999999999 0.796408 1.0000\n O O2 1.0 0.08870200000000002 0.541114 0.20066600000000004 1.0000\n O O3 1.0 0.45888800000000024 0.911299 0.20066 1.0000\n O O4 1.0 0.911293 0.458895 0.799333 1.0000\n O O5 1.0 0.541112 0.08870700000000001 0.799333 1.0000\n O O6 1.0 0.6963440000000002 0.30365100000000006 0.203594 1.0000\n Re Re1 1.0 0.75867921 0.34867176000000005 0.37635831 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46d2e78a-7014-4d62-bdfc-83e5d718a542", "mp_id": "mp-1212483", "action_prompt": "Insert a Pa atom in the line between atoms at indices 49 and 11, and the inserted atom must be 3.08 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28Pa\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28 Pa1\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n Pa Pa1 1.0 0.66951892 0.535704632 0.6611422509999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa25d787-5047-4557-8056-487354d8540c", "mp_id": "mp-1209474", "action_prompt": "Insert a W atom in the line between atoms at indices 9 and 10, and the inserted atom must be 3.85 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Ni4Pb4\n_chemical_formula_sum \"Sm4 Ni4 Pb4\"\n_cell_length_a 4.58978341\n_cell_length_b 7.33181523\n_cell_length_c 7.87051051\n_cell_angle_alpha 90.00819843\n_cell_angle_beta 90.04042330000001\n_cell_angle_gamma 89.97303752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.749997 0.9878 0.298133 1.0000\n Sm Sm2 1.0 0.250157 0.012168 0.701933 1.0000\n Sm Sm3 1.0 0.249965 0.51213 0.797964 1.0000\n Sm Sm4 1.0 0.7498290000000001 0.487891 0.201921 1.0000\n Ni Ni1 1.0 0.7500070000000001 0.71246 0.586715 1.0000\n Ni Ni2 1.0 0.250007 0.287503 0.413153 1.0000\n Ni Ni3 1.0 0.2503990000000001 0.7875270000000001 0.08676 1.0000\n Ni Ni4 1.0 0.749613 0.212594 0.91342 1.0000\n Pb Pb1 1.0 0.7503190000000003 0.812862 0.916775 1.0000\n Pb Pb2 1.0 0.24971900000000002 0.187188 0.083151 1.0000\n Pb Pb3 1.0 0.24988 0.68711 0.416687 1.0000\n Pb Pb4 1.0 0.7501080000000001 0.312767 0.583389 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Ni4Pb4W\n_chemical_formula_sum \"Sm4 Ni4 Pb4 W1\"\n_cell_length_a 4.58978341\n_cell_length_b 7.33181523\n_cell_length_c 7.87051051\n_cell_angle_alpha 90.00819843\n_cell_angle_beta 90.04042330000001\n_cell_angle_gamma 89.97303752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.749997 0.9878 0.298133 1.0000\n Sm Sm2 1.0 0.250157 0.012168 0.701933 1.0000\n Sm Sm3 1.0 0.249965 0.51213 0.797964 1.0000\n Sm Sm4 1.0 0.7498290000000001 0.487891 0.201921 1.0000\n Ni Ni1 1.0 0.7500070000000001 0.71246 0.586715 1.0000\n Ni Ni2 1.0 0.250007 0.287503 0.413153 1.0000\n Ni Ni3 1.0 0.2503990000000001 0.7875270000000001 0.08676 1.0000\n Ni Ni4 1.0 0.749613 0.212594 0.91342 1.0000\n Pb Pb1 1.0 0.7503190000000003 0.812862 0.916775 1.0000\n Pb Pb2 1.0 0.24971900000000002 0.187188 0.083151 1.0000\n Pb Pb3 1.0 0.24988 0.68711 0.416687 1.0000\n Pb Pb4 1.0 0.7501080000000001 0.312767 0.583389 1.0000\n W W1 1.0 0.24985665499999998 0.61462131 0.36832427999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3149be6-c46a-4ced-9cfa-b1340a33caa9", "mp_id": "mp-1204342", "action_prompt": "Insert a Rh atom in the line between atoms at indices 59 and 29, and the inserted atom must be 0.79 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32Rh\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32 Rh1\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n Rh Rh1 1.0 0.3084211615999999 0.38320624248 0.49999806847999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37da8b6a-2040-417d-8ea9-2646f7c061b0", "mp_id": "mp-767632", "action_prompt": "Insert a Xe atom in the line between atoms at indices 22 and 19, and the inserted atom must be 2.63 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4O16\n_chemical_formula_sum \"V4 P4 O16\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4O16Xe\n_chemical_formula_sum \"V4 P4 O16 Xe1\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n Xe Xe1 1.0 0.75298611476 0.6195871434600002 0.75706417208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52789ad9-d146-4f12-87e8-1795b1b33e08", "mp_id": "mp-1174010", "action_prompt": "Insert a Bk atom in the line between atoms at indices 5 and 7, and the inserted atom must be 1.89 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10\n_chemical_formula_sum \"Li6 Mn2 Co2 O10\"\n_cell_length_a 3.027597\n_cell_length_b 5.081402820000001\n_cell_length_c 12.403117880000002\n_cell_angle_alpha 100.73363916\n_cell_angle_beta 87.87144722\n_cell_angle_gamma 103.01952393\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.603507 0.198579 0.20261 1.0000\n Li Li2 1.0 0.200945 0.393814 0.399542 1.0000\n Li Li3 1.0 0.799055 0.606186 0.600458 1.0000\n Li Li4 1.0 0.396493 0.801421 0.79739 1.0000\n Li Li5 1.0 0.0 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.30409299999999995 0.6023939999999999 0.103004 1.0000\n Mn Mn2 1.0 0.695907 0.397606 0.896996 1.0000\n Co Co1 1.0 0.9106879999999999 0.8095079999999999 0.310421 1.0000\n Co Co2 1.0 0.08931200000000002 0.190492 0.689579 1.0000\n O O1 1.0 0.9658790000000002 0.884798 0.160974 1.0000\n O O2 1.0 0.5585910000000001 0.072545 0.34713800000000006 1.0000\n O O3 1.0 0.153974 0.299511 0.564478 1.0000\n O O4 1.0 0.7624170000000001 0.47866200000000003 0.7510290000000001 1.0000\n O O5 1.0 0.37348800000000004 0.690855 0.954628 1.0000\n O O6 1.0 0.23758299999999996 0.5213379999999999 0.24897100000000003 1.0000\n O O7 1.0 0.8460260000000001 0.700489 0.435522 1.0000\n O O8 1.0 0.4414090000000001 0.927455 0.652862 1.0000\n O O9 1.0 0.03412100000000001 0.11520200000000001 0.839026 1.0000\n O O10 1.0 0.626512 0.309145 0.04537200000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10Bk\n_chemical_formula_sum \"Li6 Mn2 Co2 O10 Bk1\"\n_cell_length_a 3.027597\n_cell_length_b 5.081402820000001\n_cell_length_c 12.403117880000002\n_cell_angle_alpha 100.73363916\n_cell_angle_beta 87.87144722\n_cell_angle_gamma 103.01952393\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.603507 0.198579 0.20261 1.0000\n Li Li2 1.0 0.200945 0.393814 0.399542 1.0000\n Li Li3 1.0 0.799055 0.606186 0.600458 1.0000\n Li Li4 1.0 0.396493 0.801421 0.79739 1.0000\n Li Li5 1.0 0.0 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.30409299999999995 0.6023939999999999 0.103004 1.0000\n Mn Mn2 1.0 0.695907 0.397606 0.896996 1.0000\n Co Co1 1.0 0.9106879999999999 0.8095079999999999 0.310421 1.0000\n Co Co2 1.0 0.08931200000000002 0.190492 0.689579 1.0000\n O O1 1.0 0.9658790000000002 0.884798 0.160974 1.0000\n O O2 1.0 0.5585910000000001 0.072545 0.34713800000000006 1.0000\n O O3 1.0 0.153974 0.299511 0.564478 1.0000\n O O4 1.0 0.7624170000000001 0.47866200000000003 0.7510290000000001 1.0000\n O O5 1.0 0.37348800000000004 0.690855 0.954628 1.0000\n O O6 1.0 0.23758299999999996 0.5213379999999999 0.24897100000000003 1.0000\n O O7 1.0 0.8460260000000001 0.700489 0.435522 1.0000\n O O8 1.0 0.4414090000000001 0.927455 0.652862 1.0000\n O O9 1.0 0.03412100000000001 0.11520200000000001 0.839026 1.0000\n O O10 1.0 0.626512 0.309145 0.04537200000000001 1.0000\n Bk Bk1 1.0 0.574640567 0.15148788600000002 0.651255476 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39427833-da2e-4099-836a-2ab825e00ea0", "mp_id": "mp-568595", "action_prompt": "Insert a Dy atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.89 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re8Si14\n_chemical_formula_sum \"Re8 Si14\"\n_cell_length_a 11.80895754\n_cell_length_b 11.80895754\n_cell_length_c 8.372270209999998\n_cell_angle_alpha 87.41781667\n_cell_angle_beta 87.41781667\n_cell_angle_gamma 15.289560639999978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.7485170000000001 0.748517 0.743908 1.0000\n Re Re2 1.0 0.12801899999999997 0.128019 0.106883 1.0000\n Re Re3 1.0 0.8745549999999999 0.874555 0.874832 1.0000\n Re Re4 1.0 0.49713 0.49713 0.4959759999999999 1.0000\n Re Re5 1.0 0.6248159999999999 0.624816 0.62139 1.0000\n Re Re6 1.0 0.379144 0.379144 0.355358 1.0000\n Re Re7 1.0 0.24808599999999997 0.248086 0.237546 1.0000\n Re Re8 1.0 0.9986039999999999 0.998604 0.9799840000000001 1.0000\n Si Si1 1.0 0.9588660000000001 0.9588659999999999 0.274975 1.0000\n Si Si2 1.0 0.579477 0.579477 0.920713 1.0000\n Si Si3 1.0 0.829565 0.829565 0.170807 1.0000\n Si Si4 1.0 0.04217300000000001 0.042173 0.689946 1.0000\n Si Si5 1.0 0.30450499999999997 0.304505 0.563284 1.0000\n Si Si6 1.0 0.456585 0.456585 0.781083 1.0000\n Si Si7 1.0 0.204279 0.204279 0.522954 1.0000\n Si Si8 1.0 0.709215 0.709215 0.03668 1.0000\n Si Si9 1.0 0.164718 0.164718 0.819634 1.0000\n Si Si10 1.0 0.906567 0.906567 0.576412 1.0000\n Si Si11 1.0 0.294016 0.294016 0.939855 1.0000\n Si Si12 1.0 0.05846399999999999 0.058464 0.330177 1.0000\n Si Si13 1.0 0.41651 0.41651 0.069132 1.0000\n Si Si14 1.0 0.6597880000000002 0.659788 0.323371 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re8Si14Dy\n_chemical_formula_sum \"Re8 Si14 Dy1\"\n_cell_length_a 11.80895754\n_cell_length_b 11.80895754\n_cell_length_c 8.372270209999998\n_cell_angle_alpha 87.41781667\n_cell_angle_beta 87.41781667\n_cell_angle_gamma 15.289560639999978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.7485170000000001 0.748517 0.743908 1.0000\n Re Re2 1.0 0.12801899999999997 0.128019 0.106883 1.0000\n Re Re3 1.0 0.8745549999999999 0.874555 0.874832 1.0000\n Re Re4 1.0 0.49713 0.49713 0.4959759999999999 1.0000\n Re Re5 1.0 0.6248159999999999 0.624816 0.62139 1.0000\n Re Re6 1.0 0.379144 0.379144 0.355358 1.0000\n Re Re7 1.0 0.24808599999999997 0.248086 0.237546 1.0000\n Re Re8 1.0 0.9986039999999999 0.998604 0.9799840000000001 1.0000\n Si Si1 1.0 0.9588660000000001 0.9588659999999999 0.274975 1.0000\n Si Si2 1.0 0.579477 0.579477 0.920713 1.0000\n Si Si3 1.0 0.829565 0.829565 0.170807 1.0000\n Si Si4 1.0 0.04217300000000001 0.042173 0.689946 1.0000\n Si Si5 1.0 0.30450499999999997 0.304505 0.563284 1.0000\n Si Si6 1.0 0.456585 0.456585 0.781083 1.0000\n Si Si7 1.0 0.204279 0.204279 0.522954 1.0000\n Si Si8 1.0 0.709215 0.709215 0.03668 1.0000\n Si Si9 1.0 0.164718 0.164718 0.819634 1.0000\n Si Si10 1.0 0.906567 0.906567 0.576412 1.0000\n Si Si11 1.0 0.294016 0.294016 0.939855 1.0000\n Si Si12 1.0 0.05846399999999999 0.058464 0.330177 1.0000\n Si Si13 1.0 0.41651 0.41651 0.069132 1.0000\n Si Si14 1.0 0.6597880000000002 0.659788 0.323371 1.0000\n Dy Dy1 1.0 0.43412711 0.43412711 0.65762275 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca83a2f6-ccc3-4409-9405-1b80e8d91fa4", "mp_id": "mp-558681", "action_prompt": "Insert a I atom in the line between atoms at indices 18 and 7, and the inserted atom must be 0.87 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural P8Cl8O8F16\n_chemical_formula_sum \"P8 Cl8 O8 F16\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural P8Cl8O8F16I\n_chemical_formula_sum \"P8 Cl8 O8 F16 I1\"\n_cell_length_a 5.55295745\n_cell_length_b 9.90794988\n_cell_length_c 13.09894283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.7499999999999999 0.2803878 0.5733669199999998 1.0000\n P P2 1.0 0.7499999999999999 0.21961219999999998 0.07336692 1.0000\n P P3 1.0 0.25 0.3496342 0.25525771 1.0000\n P P4 1.0 0.7499999999999999 0.6503658 0.7447422899999998 1.0000\n P P5 1.0 0.7499999999999999 0.8496342 0.24474228999999992 1.0000\n P P6 1.0 0.25 0.7196122 0.42663307999999983 1.0000\n P P7 1.0 0.25 0.7803878 0.9266330799999999 1.0000\n P P8 1.0 0.25 0.1503658 0.7552577099999997 1.0000\n Cl Cl1 1.0 0.25 0.61303435 0.005609419999999998 1.0000\n Cl Cl2 1.0 0.7499999999999999 0.66602258 0.18973249 1.0000\n Cl Cl3 1.0 0.7499999999999999 0.11303435 0.49439057999999997 1.0000\n Cl Cl4 1.0 0.25 0.33397742 0.8102675099999999 1.0000\n Cl Cl5 1.0 0.7499999999999999 0.83397742 0.6897324899999998 1.0000\n Cl Cl6 1.0 0.25 0.8869656499999999 0.50560942 1.0000\n Cl Cl7 1.0 0.25 0.16602258 0.31026751 1.0000\n Cl Cl8 1.0 0.7499999999999999 0.38696565 0.99439058 1.0000\n O O1 1.0 0.7499999999999999 0.63380022 0.8544944999999997 1.0000\n O O2 1.0 0.7499999999999999 0.22833351000000002 0.18358153 1.0000\n O O3 1.0 0.25 0.13380022 0.6455054999999998 1.0000\n O O4 1.0 0.7499999999999999 0.86619978 0.35449449999999993 1.0000\n O O5 1.0 0.25 0.72833351 0.31641846999999984 1.0000\n O O6 1.0 0.25 0.77166649 0.81641847 1.0000\n O O7 1.0 0.7499999999999999 0.27166649 0.6835815299999997 1.0000\n O O8 1.0 0.25 0.36619978 0.1455055 1.0000\n F F1 1.0 0.03777807 0.63954066 0.47198113999999997 1.0000\n F F2 1.0 0.9622219299999999 0.13954066 0.02801886 1.0000\n F F3 1.0 0.0386051 0.41800801000000004 0.3110299299999999 1.0000\n F F4 1.0 0.9613949 0.91800801 0.18897007 1.0000\n F F5 1.0 0.5377780699999999 0.36045934 0.52801886 1.0000\n F F6 1.0 0.46222193 0.63954066 0.47198113999999997 1.0000\n F F7 1.0 0.46222193 0.86045934 0.97198114 1.0000\n F F8 1.0 0.5386050999999998 0.58199199 0.6889700699999999 1.0000\n F F9 1.0 0.5386050999999998 0.91800801 0.18897007 1.0000\n F F10 1.0 0.9613949 0.58199199 0.6889700699999999 1.0000\n F F11 1.0 0.0386051 0.08199199 0.8110299299999997 1.0000\n F F12 1.0 0.4613949 0.41800801000000004 0.3110299299999999 1.0000\n F F13 1.0 0.03777807 0.86045934 0.97198114 1.0000\n F F14 1.0 0.5377780699999999 0.13954066 0.02801886 1.0000\n F F15 1.0 0.9622219299999999 0.36045934 0.52801886 1.0000\n F F16 1.0 0.4613949 0.08199199 0.8110299299999997 1.0000\n I I1 1.0 0.25 0.14378926474 0.7116860826299998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d7c6b28-c559-4cec-a75c-8e8965ccb846", "mp_id": "mp-1205760", "action_prompt": "Insert a Os atom in the line between atoms at indices 9 and 2, and the inserted atom must be 0.26 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2LuNbO6\n_chemical_formula_sum \"Sr2 Lu1 Nb1 O6\"\n_cell_length_a 5.89116681\n_cell_length_b 5.89116681\n_cell_length_c 5.89116681\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Lu Lu1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.759059 0.240941 0.240941 1.0000\n O O2 1.0 0.24094099999999993 0.759059 0.759059 1.0000\n O O3 1.0 0.24094099999999993 0.759059 0.240941 1.0000\n O O4 1.0 0.759059 0.24094099999999993 0.759059 1.0000\n O O5 1.0 0.240941 0.24094099999999993 0.759059 1.0000\n O O6 1.0 0.759059 0.759059 0.240941 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2LuNbO6Os\n_chemical_formula_sum \"Sr2 Lu1 Nb1 O6 Os1\"\n_cell_length_a 5.89116681\n_cell_length_b 5.89116681\n_cell_length_c 5.89116681\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Lu Lu1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.759059 0.240941 0.240941 1.0000\n O O2 1.0 0.24094099999999993 0.759059 0.759059 1.0000\n O O3 1.0 0.24094099999999993 0.759059 0.240941 1.0000\n O O4 1.0 0.759059 0.24094099999999993 0.759059 1.0000\n O O5 1.0 0.240941 0.24094099999999993 0.759059 1.0000\n O O6 1.0 0.759059 0.759059 0.240941 1.0000\n Os Os1 1.0 0.7282309790000002 0.728230979 0.27176902099999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da6debc4-fb54-4dbb-bfa1-0e77f9b011f3", "mp_id": "mp-1190262", "action_prompt": "Insert a Pu atom in the line between atoms at indices 15 and 8, and the inserted atom must be 4.85 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2\n_chemical_formula_sum \"Zr10 Sb6 Ru2\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr10Sb6Ru2Pu\n_chemical_formula_sum \"Zr10 Sb6 Ru2 Pu1\"\n_cell_length_a 8.73189757\n_cell_length_b 8.73189757\n_cell_length_c 5.899617\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999677999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Zr Zr3 1.0 0.333333 0.666667 0.0 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.0 1.0000\n Zr Zr5 1.0 0.7441019999999998 0.7441020000000002 0.25 1.0000\n Zr Zr6 1.0 0.25589799999999996 0.0 0.25 1.0000\n Zr Zr7 1.0 0.0 0.255898 0.25 1.0000\n Zr Zr8 1.0 0.25589799999999996 0.255898 0.7500000000000001 1.0000\n Zr Zr9 1.0 0.7441019999999997 0.0 0.7500000000000001 1.0000\n Zr Zr10 1.0 1.0171654128784349e-16 0.7441020000000002 0.7500000000000001 1.0000\n Sb Sb1 1.0 0.393636 0.393636 0.25 1.0000\n Sb Sb2 1.0 0.606364 0.0 0.25 1.0000\n Sb Sb3 1.0 0.0 0.606364 0.25 1.0000\n Sb Sb4 1.0 0.606364 0.606364 0.7500000000000001 1.0000\n Sb Sb5 1.0 0.393636 0.0 0.7500000000000001 1.0000\n Sb Sb6 1.0 0.0 0.393636 0.7500000000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Pu Pu1 1.0 0.41297660999999986 0.17516801999999998 0.7500000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62ac50a1-d928-428f-a855-514a9aaeb0d5", "mp_id": "mp-1200769", "action_prompt": "Insert a Rb atom in the line between atoms at indices 35 and 22, and the inserted atom must be 5.15 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Yb3Ga24Cu12\n_chemical_formula_sum \"Yb3 Ga24 Cu12\"\n_cell_length_a 10.18707419\n_cell_length_b 10.18707419\n_cell_length_c 10.18707419\n_cell_angle_alpha 129.68595507\n_cell_angle_beta 129.68595507\n_cell_angle_gamma 73.90931848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.33800922999999994 0.33800923000000005 0.0 1.0000\n Yb Yb3 1.0 0.6619907700000001 0.66199077 0.0 1.0000\n Ga Ga1 1.0 0.35657886999999994 0.009109949999999985 0.65253108 1.0000\n Ga Ga2 1.0 0.35657886999999994 0.7040477900000002 0.34746892 1.0000\n Ga Ga3 1.0 0.009109950000000004 0.35657887000000005 0.65253108 1.0000\n Ga Ga4 1.0 0.7040477899999998 0.35657887000000005 0.34746892 1.0000\n Ga Ga5 1.0 0.64342113 0.99089005 0.34746892 1.0000\n Ga Ga6 1.0 0.64342113 0.2959522100000001 0.65253108 1.0000\n Ga Ga7 1.0 0.99089005 0.6434211300000001 0.34746892 1.0000\n Ga Ga8 1.0 0.29595220999999994 0.6434211300000001 0.65253108 1.0000\n Ga Ga9 1.0 0.057499029999999986 0.84036416 0.21713487 1.0000\n Ga Ga10 1.0 0.62322929 0.84036416 0.78286513 1.0000\n Ga Ga11 1.0 0.8403641599999999 0.62322929 0.78286513 1.0000\n Ga Ga12 1.0 0.8403641600000001 0.05749902999999999 0.21713487 1.0000\n Ga Ga13 1.0 0.9425009699999999 0.15963584 0.78286513 1.0000\n Ga Ga14 1.0 0.37677071 0.15963584 0.21713487 1.0000\n Ga Ga15 1.0 0.15963584000000003 0.37677071 0.21713487 1.0000\n Ga Ga16 1.0 0.15963583999999997 0.9425009700000001 0.78286513 1.0000\n Ga Ga17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ga Ga18 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ga Ga19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga21 1.0 5.4491751209340924e-17 0.34943499000000006 0.34943499 1.0000\n Ga Ga22 1.0 4.359340096747274e-17 0.65056501 0.65056501 1.0000\n Ga Ga23 1.0 0.34943498999999995 0.0 0.34943499 1.0000\n Ga Ga24 1.0 0.6505650099999998 0.0 0.65056501 1.0000\n Cu Cu1 1.0 0.29226336 0.49999999999999994 0.79226336 1.0000\n Cu Cu2 1.0 0.70773664 0.49999999999999994 0.20773663999999997 1.0000\n Cu Cu3 1.0 0.5 0.70773664 0.20773663999999997 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.29226336 0.79226336 1.0000\n Cu Cu5 1.0 0.17297068 0.17297067999999996 0.49964866 1.0000\n Cu Cu6 1.0 0.67332202 0.67332202 0.50035134 1.0000\n Cu Cu7 1.0 0.17297068000000002 0.67332202 0.0 1.0000\n Cu Cu8 1.0 0.67332202 0.17297068 0.0 1.0000\n Cu Cu9 1.0 0.8270293199999998 0.82702932 0.50035134 1.0000\n Cu Cu10 1.0 0.32667798 0.32667798 0.49964866 1.0000\n Cu Cu11 1.0 0.8270293199999998 0.32667798 0.0 1.0000\n Cu Cu12 1.0 0.3266779799999999 0.82702932 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Yb3Ga24Cu12Rb\n_chemical_formula_sum \"Yb3 Ga24 Cu12 Rb1\"\n_cell_length_a 10.18707419\n_cell_length_b 10.18707419\n_cell_length_c 10.18707419\n_cell_angle_alpha 129.68595507\n_cell_angle_beta 129.68595507\n_cell_angle_gamma 73.90931848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.33800922999999994 0.33800923000000005 0.0 1.0000\n Yb Yb3 1.0 0.6619907700000001 0.66199077 0.0 1.0000\n Ga Ga1 1.0 0.35657886999999994 0.009109949999999985 0.65253108 1.0000\n Ga Ga2 1.0 0.35657886999999994 0.7040477900000002 0.34746892 1.0000\n Ga Ga3 1.0 0.009109950000000004 0.35657887000000005 0.65253108 1.0000\n Ga Ga4 1.0 0.7040477899999998 0.35657887000000005 0.34746892 1.0000\n Ga Ga5 1.0 0.64342113 0.99089005 0.34746892 1.0000\n Ga Ga6 1.0 0.64342113 0.2959522100000001 0.65253108 1.0000\n Ga Ga7 1.0 0.99089005 0.6434211300000001 0.34746892 1.0000\n Ga Ga8 1.0 0.29595220999999994 0.6434211300000001 0.65253108 1.0000\n Ga Ga9 1.0 0.057499029999999986 0.84036416 0.21713487 1.0000\n Ga Ga10 1.0 0.62322929 0.84036416 0.78286513 1.0000\n Ga Ga11 1.0 0.8403641599999999 0.62322929 0.78286513 1.0000\n Ga Ga12 1.0 0.8403641600000001 0.05749902999999999 0.21713487 1.0000\n Ga Ga13 1.0 0.9425009699999999 0.15963584 0.78286513 1.0000\n Ga Ga14 1.0 0.37677071 0.15963584 0.21713487 1.0000\n Ga Ga15 1.0 0.15963584000000003 0.37677071 0.21713487 1.0000\n Ga Ga16 1.0 0.15963583999999997 0.9425009700000001 0.78286513 1.0000\n Ga Ga17 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ga Ga18 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ga Ga19 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ga Ga20 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ga Ga21 1.0 5.4491751209340924e-17 0.34943499000000006 0.34943499 1.0000\n Ga Ga22 1.0 4.359340096747274e-17 0.65056501 0.65056501 1.0000\n Ga Ga23 1.0 0.34943498999999995 0.0 0.34943499 1.0000\n Ga Ga24 1.0 0.6505650099999998 0.0 0.65056501 1.0000\n Cu Cu1 1.0 0.29226336 0.49999999999999994 0.79226336 1.0000\n Cu Cu2 1.0 0.70773664 0.49999999999999994 0.20773663999999997 1.0000\n Cu Cu3 1.0 0.5 0.70773664 0.20773663999999997 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.29226336 0.79226336 1.0000\n Cu Cu5 1.0 0.17297068 0.17297067999999996 0.49964866 1.0000\n Cu Cu6 1.0 0.67332202 0.67332202 0.50035134 1.0000\n Cu Cu7 1.0 0.17297068000000002 0.67332202 0.0 1.0000\n Cu Cu8 1.0 0.67332202 0.17297068 0.0 1.0000\n Cu Cu9 1.0 0.8270293199999998 0.82702932 0.50035134 1.0000\n Cu Cu10 1.0 0.32667798 0.32667798 0.49964866 1.0000\n Cu Cu11 1.0 0.8270293199999998 0.32667798 0.0 1.0000\n Cu Cu12 1.0 0.3266779799999999 0.82702932 0.0 1.0000\n Rb Rb1 1.0 0.5814303006799999 0.20593030067999996 0.12458748366 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57b0ba96-4eab-4ce0-95a2-82490fd3301c", "mp_id": "mp-1211974", "action_prompt": "Insert a W atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.31 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural InS2NO8\n_chemical_formula_sum \"In1 S2 N1 O8\"\n_cell_length_a 4.96153941\n_cell_length_b 4.96153941\n_cell_length_c 8.92500071\n_cell_angle_alpha 73.86166951999999\n_cell_angle_beta 73.86166951999999\n_cell_angle_gamma 60.00000787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.740172 0.7401720000000002 0.779485 1.0000\n S S2 1.0 0.259828 0.259828 0.220515 1.0000\n N N1 1.0 0.4999999999999998 0.5000000000000001 0.4999999999999999 1.0000\n O O1 1.0 0.574079 0.25878 0.158881 1.0000\n O O2 1.0 0.008260000000000005 0.574079 0.158881 1.0000\n O O3 1.0 0.9917399999999997 0.74122 0.841119 1.0000\n O O4 1.0 0.25877999999999995 0.00826 0.158881 1.0000\n O O5 1.0 0.7412199999999999 0.425921 0.841119 1.0000\n O O6 1.0 0.42592099999999994 0.9917399999999998 0.841119 1.0000\n O O7 1.0 0.7977859999999998 0.7977860000000001 0.6066429999999997 1.0000\n O O8 1.0 0.20221400000000003 0.20221400000000003 0.393357 1.0000\n", "output": "data_image0\n_chemical_formula_structural InS2NO8W\n_chemical_formula_sum \"In1 S2 N1 O8 W1\"\n_cell_length_a 4.96153941\n_cell_length_b 4.96153941\n_cell_length_c 8.92500071\n_cell_angle_alpha 73.86166951999999\n_cell_angle_beta 73.86166951999999\n_cell_angle_gamma 60.00000787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.740172 0.7401720000000002 0.779485 1.0000\n S S2 1.0 0.259828 0.259828 0.220515 1.0000\n N N1 1.0 0.4999999999999998 0.5000000000000001 0.4999999999999999 1.0000\n O O1 1.0 0.574079 0.25878 0.158881 1.0000\n O O2 1.0 0.008260000000000005 0.574079 0.158881 1.0000\n O O3 1.0 0.9917399999999997 0.74122 0.841119 1.0000\n O O4 1.0 0.25877999999999995 0.00826 0.158881 1.0000\n O O5 1.0 0.7412199999999999 0.425921 0.841119 1.0000\n O O6 1.0 0.42592099999999994 0.9917399999999998 0.841119 1.0000\n O O7 1.0 0.7977859999999998 0.7977860000000001 0.6066429999999997 1.0000\n O O8 1.0 0.20221400000000003 0.20221400000000003 0.393357 1.0000\n W W1 1.0 0.5973507649999997 0.9023272059999999 0.7330255639999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6812d21-f3f6-4222-9cb2-8efb6ed43399", "mp_id": "mp-1037998", "action_prompt": "Insert a Db atom in the line between atoms at indices 31 and 9, and the inserted atom must be 1.66 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30AlCdO32\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30AlCdO32Db\n_chemical_formula_sum \"Mg30 Al1 Cd1 O32 Db1\"\n_cell_length_a 8.577996\n_cell_length_b 8.577996\n_cell_length_c 8.569637\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.252593 0.0 0.24979100000000004 1.0000\n Mg Mg8 1.0 0.252593 0.0 0.750209 1.0000\n Mg Mg9 1.0 0.747407 0.0 0.24979100000000004 1.0000\n Mg Mg10 1.0 0.747407 0.0 0.750209 1.0000\n Mg Mg11 1.0 0.250373 0.4999999999999999 0.250747 1.0000\n Mg Mg12 1.0 0.250373 0.4999999999999999 0.749253 1.0000\n Mg Mg13 1.0 0.749627 0.4999999999999999 0.250747 1.0000\n Mg Mg14 1.0 0.749627 0.4999999999999999 0.749253 1.0000\n Mg Mg15 1.0 0.0 0.252593 0.24979100000000004 1.0000\n Mg Mg16 1.0 0.0 0.252593 0.750209 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250373 0.250747 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250373 0.749253 1.0000\n Mg Mg19 1.0 0.0 0.747407 0.24979100000000004 1.0000\n Mg Mg20 1.0 0.0 0.747407 0.750209 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749627 0.250747 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749627 0.749253 1.0000\n Mg Mg23 1.0 0.250779 0.250779 0.0 1.0000\n Mg Mg24 1.0 0.251946 0.251946 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.749221 0.250779 0.0 1.0000\n Mg Mg26 1.0 0.748054 0.251946 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.250779 0.749221 0.0 1.0000\n Mg Mg28 1.0 0.251946 0.748054 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.749221 0.749221 0.0 1.0000\n Mg Mg30 1.0 0.748054 0.748054 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.23987300000000003 0.0 1.0000\n O O2 1.0 0.0 0.268015 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.24873199999999998 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.252629 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.760127 0.0 1.0000\n O O6 1.0 0.0 0.731985 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.751268 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.747371 0.4999999999999999 1.0000\n O O9 1.0 0.24955199999999997 0.24955199999999997 0.24948699999999996 1.0000\n O O10 1.0 0.24955199999999997 0.24955199999999997 0.750513 1.0000\n O O11 1.0 0.750448 0.24955199999999997 0.24948699999999996 1.0000\n O O12 1.0 0.750448 0.24955199999999997 0.750513 1.0000\n O O13 1.0 0.24955199999999997 0.750448 0.24948699999999996 1.0000\n O O14 1.0 0.24955199999999997 0.750448 0.750513 1.0000\n O O15 1.0 0.750448 0.750448 0.24948699999999996 1.0000\n O O16 1.0 0.750448 0.750448 0.750513 1.0000\n O O17 1.0 0.0 0.0 0.216743 1.0000\n O O18 1.0 0.0 0.0 0.783257 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.244696 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.755304 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.244696 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.755304 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248624 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751376 1.0000\n O O25 1.0 0.23987300000000003 0.0 0.0 1.0000\n O O26 1.0 0.268015 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.760127 0.0 0.0 1.0000\n O O28 1.0 0.731985 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.24873199999999998 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.252629 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.751268 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.747371 0.4999999999999999 0.4999999999999999 1.0000\n Db Db1 1.0 0.183114715 0.0 0.5613012049999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bd2a39d-605a-4d8c-9216-d5aa15e4ea6f", "mp_id": "mp-1202419", "action_prompt": "Insert a Th atom in the line between atoms at indices 24 and 6, and the inserted atom must be 3.83 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Re4C10N20O26\n_chemical_formula_sum \"Ca2 Re4 C10 N20 O26\"\n_cell_length_a 8.758417\n_cell_length_b 10.10223223\n_cell_length_c 15.08850013\n_cell_angle_alpha 105.45414396999999\n_cell_angle_beta 89.65799284\n_cell_angle_gamma 94.14461029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8876109999999997 0.367891 0.21354700000000001 1.0000\n Ca Ca2 1.0 0.112389 0.632109 0.786453 1.0000\n Re Re1 1.0 0.489607 0.4375619999999999 0.156609 1.0000\n Re Re2 1.0 0.510393 0.562438 0.843391 1.0000\n Re Re3 1.0 0.678303 0.868002 0.38462600000000013 1.0000\n Re Re4 1.0 0.321697 0.1319980000000001 0.6153740000000002 1.0000\n C C1 1.0 0.138063 0.16491699999999998 0.290733 1.0000\n C C2 1.0 0.8619369999999998 0.8350830000000001 0.7092670000000001 1.0000\n C C3 1.0 0.9996739999999998 0.294012 0.9857980000000003 1.0000\n C C4 1.0 0.00032599999999998564 0.7059879999999998 0.014202000000000003 1.0000\n C C5 1.0 0.7332059999999998 0.412872 0.423984 1.0000\n C C6 1.0 0.266794 0.587128 0.576016 1.0000\n C C7 1.0 0.6856529999999996 0.05319299999999999 0.132418 1.0000\n C C8 1.0 0.314347 0.9468070000000001 0.8675820000000003 1.0000\n C C9 1.0 0.091165 0.663493 0.3172170000000002 1.0000\n C C10 1.0 0.908835 0.33650700000000006 0.6827830000000001 1.0000\n N N1 1.0 0.138487 0.034529999999999964 0.302513 1.0000\n N N2 1.0 0.861513 0.9654699999999999 0.697487 1.0000\n N N3 1.0 0.269044 0.11364 0.313375 1.0000\n N N4 1.0 0.730956 0.8863599999999999 0.6866250000000004 1.0000\n N N5 1.0 0.936958 0.32859 0.912394 1.0000\n N N6 1.0 0.06304199999999999 0.6714099999999998 0.087606 1.0000\n N N7 1.0 0.08686199999999998 0.3090269999999999 0.9121480000000001 1.0000\n N N8 1.0 0.9131379999999997 0.690973 0.087852 1.0000\n N N9 1.0 0.628843 0.31974699999999995 0.447755 1.0000\n N N10 1.0 0.371157 0.6802529999999998 0.552245 1.0000\n N N11 1.0 0.6741379999999997 0.435477 0.5108470000000002 1.0000\n N N12 1.0 0.325862 0.564523 0.489153 1.0000\n N N13 1.0 0.5771699999999996 0.945961 0.09791400000000004 1.0000\n N N14 1.0 0.42282999999999993 0.054039000000000094 0.9020860000000004 1.0000\n N N15 1.0 0.681108 0.9784869999999999 0.041215 1.0000\n N N16 1.0 0.318892 0.021513000000000164 0.9587850000000003 1.0000\n N N17 1.0 0.18021599999999993 0.783234 0.355014 1.0000\n N N18 1.0 0.819784 0.21676600000000013 0.6449860000000003 1.0000\n N N19 1.0 0.083101 0.733577 0.408484 1.0000\n N N20 1.0 0.916899 0.266423 0.591516 1.0000\n O O1 1.0 0.6942609999999998 0.431508 0.147194 1.0000\n O O2 1.0 0.30573899999999987 0.568492 0.8528060000000003 1.0000\n O O3 1.0 0.400825 0.308441 0.06730700000000002 1.0000\n O O4 1.0 0.599175 0.691559 0.932693 1.0000\n O O5 1.0 0.433005 0.596404 0.15071700000000007 1.0000\n O O6 1.0 0.566995 0.40359599999999995 0.8492830000000003 1.0000\n O O7 1.0 0.43209699999999984 0.40717 0.2607570000000001 1.0000\n O O8 1.0 0.567903 0.59283 0.7392430000000003 1.0000\n O O9 1.0 0.533081 0.9513059999999999 0.347086 1.0000\n O O10 1.0 0.4669189999999999 0.04869400000000014 0.6529140000000003 1.0000\n O O11 1.0 0.784492 0.9856989999999998 0.47317400000000015 1.0000\n O O12 1.0 0.215508 0.014301000000000052 0.526826 1.0000\n O O13 1.0 0.8027529999999999 0.8044209999999999 0.29237000000000013 1.0000\n O O14 1.0 0.19724699999999992 0.19557899999999998 0.70763 1.0000\n O O15 1.0 0.599699 0.729796 0.42471300000000006 1.0000\n O O16 1.0 0.400301 0.270204 0.575287 1.0000\n O O17 1.0 0.07205899999999998 0.255392 0.271789 1.0000\n O O18 1.0 0.927941 0.7446079999999998 0.728211 1.0000\n O O19 1.0 0.987431 0.2699309999999999 0.060255 1.0000\n O O20 1.0 0.012568999999999973 0.730069 0.9397450000000004 1.0000\n O O21 1.0 0.819058 0.44678499999999993 0.369359 1.0000\n O O22 1.0 0.180942 0.5532150000000001 0.6306410000000003 1.0000\n O O23 1.0 0.7424949999999998 0.146088 0.19389300000000004 1.0000\n O O24 1.0 0.2575049999999999 0.853912 0.8061070000000004 1.0000\n O O25 1.0 0.055191 0.565146 0.253074 1.0000\n O O26 1.0 0.9448089999999999 0.43485400000000024 0.7469260000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Re4C10N20O26Th\n_chemical_formula_sum \"Ca2 Re4 C10 N20 O26 Th1\"\n_cell_length_a 8.758417\n_cell_length_b 10.10223223\n_cell_length_c 15.08850013\n_cell_angle_alpha 105.45414396999999\n_cell_angle_beta 89.65799284\n_cell_angle_gamma 94.14461029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8876109999999997 0.367891 0.21354700000000001 1.0000\n Ca Ca2 1.0 0.112389 0.632109 0.786453 1.0000\n Re Re1 1.0 0.489607 0.4375619999999999 0.156609 1.0000\n Re Re2 1.0 0.510393 0.562438 0.843391 1.0000\n Re Re3 1.0 0.678303 0.868002 0.38462600000000013 1.0000\n Re Re4 1.0 0.321697 0.1319980000000001 0.6153740000000002 1.0000\n C C1 1.0 0.138063 0.16491699999999998 0.290733 1.0000\n C C2 1.0 0.8619369999999998 0.8350830000000001 0.7092670000000001 1.0000\n C C3 1.0 0.9996739999999998 0.294012 0.9857980000000003 1.0000\n C C4 1.0 0.00032599999999998564 0.7059879999999998 0.014202000000000003 1.0000\n C C5 1.0 0.7332059999999998 0.412872 0.423984 1.0000\n C C6 1.0 0.266794 0.587128 0.576016 1.0000\n C C7 1.0 0.6856529999999996 0.05319299999999999 0.132418 1.0000\n C C8 1.0 0.314347 0.9468070000000001 0.8675820000000003 1.0000\n C C9 1.0 0.091165 0.663493 0.3172170000000002 1.0000\n C C10 1.0 0.908835 0.33650700000000006 0.6827830000000001 1.0000\n N N1 1.0 0.138487 0.034529999999999964 0.302513 1.0000\n N N2 1.0 0.861513 0.9654699999999999 0.697487 1.0000\n N N3 1.0 0.269044 0.11364 0.313375 1.0000\n N N4 1.0 0.730956 0.8863599999999999 0.6866250000000004 1.0000\n N N5 1.0 0.936958 0.32859 0.912394 1.0000\n N N6 1.0 0.06304199999999999 0.6714099999999998 0.087606 1.0000\n N N7 1.0 0.08686199999999998 0.3090269999999999 0.9121480000000001 1.0000\n N N8 1.0 0.9131379999999997 0.690973 0.087852 1.0000\n N N9 1.0 0.628843 0.31974699999999995 0.447755 1.0000\n N N10 1.0 0.371157 0.6802529999999998 0.552245 1.0000\n N N11 1.0 0.6741379999999997 0.435477 0.5108470000000002 1.0000\n N N12 1.0 0.325862 0.564523 0.489153 1.0000\n N N13 1.0 0.5771699999999996 0.945961 0.09791400000000004 1.0000\n N N14 1.0 0.42282999999999993 0.054039000000000094 0.9020860000000004 1.0000\n N N15 1.0 0.681108 0.9784869999999999 0.041215 1.0000\n N N16 1.0 0.318892 0.021513000000000164 0.9587850000000003 1.0000\n N N17 1.0 0.18021599999999993 0.783234 0.355014 1.0000\n N N18 1.0 0.819784 0.21676600000000013 0.6449860000000003 1.0000\n N N19 1.0 0.083101 0.733577 0.408484 1.0000\n N N20 1.0 0.916899 0.266423 0.591516 1.0000\n O O1 1.0 0.6942609999999998 0.431508 0.147194 1.0000\n O O2 1.0 0.30573899999999987 0.568492 0.8528060000000003 1.0000\n O O3 1.0 0.400825 0.308441 0.06730700000000002 1.0000\n O O4 1.0 0.599175 0.691559 0.932693 1.0000\n O O5 1.0 0.433005 0.596404 0.15071700000000007 1.0000\n O O6 1.0 0.566995 0.40359599999999995 0.8492830000000003 1.0000\n O O7 1.0 0.43209699999999984 0.40717 0.2607570000000001 1.0000\n O O8 1.0 0.567903 0.59283 0.7392430000000003 1.0000\n O O9 1.0 0.533081 0.9513059999999999 0.347086 1.0000\n O O10 1.0 0.4669189999999999 0.04869400000000014 0.6529140000000003 1.0000\n O O11 1.0 0.784492 0.9856989999999998 0.47317400000000015 1.0000\n O O12 1.0 0.215508 0.014301000000000052 0.526826 1.0000\n O O13 1.0 0.8027529999999999 0.8044209999999999 0.29237000000000013 1.0000\n O O14 1.0 0.19724699999999992 0.19557899999999998 0.70763 1.0000\n O O15 1.0 0.599699 0.729796 0.42471300000000006 1.0000\n O O16 1.0 0.400301 0.270204 0.575287 1.0000\n O O17 1.0 0.07205899999999998 0.255392 0.271789 1.0000\n O O18 1.0 0.927941 0.7446079999999998 0.728211 1.0000\n O O19 1.0 0.987431 0.2699309999999999 0.060255 1.0000\n O O20 1.0 0.012568999999999973 0.730069 0.9397450000000004 1.0000\n O O21 1.0 0.819058 0.44678499999999993 0.369359 1.0000\n O O22 1.0 0.180942 0.5532150000000001 0.6306410000000003 1.0000\n O O23 1.0 0.7424949999999998 0.146088 0.19389300000000004 1.0000\n O O24 1.0 0.2575049999999999 0.853912 0.8061070000000004 1.0000\n O O25 1.0 0.055191 0.565146 0.253074 1.0000\n O O26 1.0 0.9448089999999999 0.43485400000000024 0.7469260000000003 1.0000\n Th Th1 1.0 0.24308991999999996 0.19805061999999996 0.324335708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4bb91c76-39b8-4cef-82d2-a82c9850e3f6", "mp_id": "mp-2234075", "action_prompt": "Insert a Ag atom in the line between atoms at indices 0 and 7, and the inserted atom must be 1.55 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgScNi2SbO6\n_chemical_formula_sum \"Mg1 Sc1 Ni2 Sb1 O6\"\n_cell_length_a 5.3578386\n_cell_length_b 5.3553402\n_cell_length_c 5.99123202\n_cell_angle_alpha 63.50255283999999\n_cell_angle_beta 63.50103803999999\n_cell_angle_gamma 59.98045332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.663403 0.66498 0.006963 1.0000\n Sc Sc1 1.0 0.8385959999999998 0.8395809999999999 0.482129 1.0000\n Ni Ni1 1.0 0.027816000000000028 0.029180000000000015 0.914582 1.0000\n Ni Ni2 1.0 0.4924230000000001 0.494479 0.519112 1.0000\n Sb Sb1 1.0 0.306209 0.307499 0.07946399999999999 1.0000\n O O1 1.0 0.25220900000000007 0.860674 0.241798 1.0000\n O O2 1.0 0.8595560000000001 0.643885 0.24247899999999997 1.0000\n O O3 1.0 0.6448800000000002 0.253238 0.241041 1.0000\n O O4 1.0 0.723935 0.078209 0.758882 1.0000\n O O5 1.0 0.077191 0.439173 0.758652 1.0000\n O O6 1.0 0.4378829999999999 0.7256999999999999 0.758193 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgScNi2SbO6Ag\n_chemical_formula_sum \"Mg1 Sc1 Ni2 Sb1 O6 Ag1\"\n_cell_length_a 5.3578386\n_cell_length_b 5.3553402\n_cell_length_c 5.99123202\n_cell_angle_alpha 63.50255283999999\n_cell_angle_beta 63.50103803999999\n_cell_angle_gamma 59.98045332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.663403 0.66498 0.006963 1.0000\n Sc Sc1 1.0 0.8385959999999998 0.8395809999999999 0.482129 1.0000\n Ni Ni1 1.0 0.027816000000000028 0.029180000000000015 0.914582 1.0000\n Ni Ni2 1.0 0.4924230000000001 0.494479 0.519112 1.0000\n Sb Sb1 1.0 0.306209 0.307499 0.07946399999999999 1.0000\n O O1 1.0 0.25220900000000007 0.860674 0.241798 1.0000\n O O2 1.0 0.8595560000000001 0.643885 0.24247899999999997 1.0000\n O O3 1.0 0.6448800000000002 0.253238 0.241041 1.0000\n O O4 1.0 0.723935 0.078209 0.758882 1.0000\n O O5 1.0 0.077191 0.439173 0.758652 1.0000\n O O6 1.0 0.4378829999999999 0.7256999999999999 0.758193 1.0000\n Ag Ag1 1.0 0.6493810890000001 0.35329130599999997 0.18416004600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62e2d2b2-d236-4b1b-a1ff-8875c59ccb35", "mp_id": "mp-776226", "action_prompt": "Insert a Sr atom in the line between atoms at indices 7 and 18, and the inserted atom must be 1.09 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf16N16O8\n_chemical_formula_sum \"Hf16 N16 O8\"\n_cell_length_a 8.64803569\n_cell_length_b 8.675023070000002\n_cell_length_c 8.68143733\n_cell_angle_alpha 109.54989756\n_cell_angle_beta 109.52119125\n_cell_angle_gamma 109.23362109\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.54326716 0.79253134 0.75898196 1.0000\n Hf Hf2 1.0 0.78764752 0.7568054 0.53194033 1.0000\n Hf Hf3 1.0 0.005017189999999989 0.009578380000000017 0.99730676 1.0000\n Hf Hf4 1.0 0.27750317 0.74461654 0.0214425 1.0000\n Hf Hf5 1.0 0.5089357100000002 0.006474780000000002 0.50853495 1.0000\n Hf Hf6 1.0 0.99794961 0.50106029 0.50049574 1.0000\n Hf Hf7 1.0 0.9643562100000002 0.71221106 0.2540781 1.0000\n Hf Hf8 1.0 0.7474274900000001 0.45462844 0.71837922 1.0000\n Hf Hf9 1.0 0.25213197 0.53266155 0.2856647600000001 1.0000\n Hf Hf10 1.0 0.74757383 0.96236566 0.2123892 1.0000\n Hf Hf11 1.0 0.2456838 0.03843855 0.7872726 1.0000\n Hf Hf12 1.0 0.030809160000000023 0.28155514 0.73909753 1.0000\n Hf Hf13 1.0 0.50771187 0.49874722000000005 0.99795257 1.0000\n Hf Hf14 1.0 0.21467706 0.24853167 0.46755795 1.0000\n Hf Hf15 1.0 0.72436677 0.25817038 0.97569228 1.0000\n Hf Hf16 1.0 0.45458282 0.21157362 0.24282478 1.0000\n N N1 1.0 0.7710517300000002 0.03958121 0.00769245 1.0000\n N N2 1.0 0.47918337 0.72419116 0.94787245 1.0000\n N N3 1.0 0.9495717400000001 0.22489858 0.45863546 1.0000\n N N4 1.0 0.5291279 0.759165 0.49039014 1.0000\n N N5 1.0 0.03197839000000003 0.54278518 0.77090505 1.0000\n N N6 1.0 0.46479036 0.23404834999999996 0.50701784 1.0000\n N N7 1.0 0.73019812 0.74211228 0.27379751 1.0000\n N N8 1.0 0.97222141 0.45879396 0.23043762 1.0000\n N N9 1.0 0.9859638900000001 0.03280507999999998 0.76204334 1.0000\n N N10 1.0 0.7688447099999999 0.22132838 0.73644714 1.0000\n N N11 1.0 0.74096655 0.51677284 0.96583286 1.0000\n N N12 1.0 0.05092020999999995 0.7728179199999999 0.53747253 1.0000\n N N13 1.0 0.23547846 0.27412431 0.22570752 1.0000\n N N14 1.0 0.51731856 0.27575761 0.05076584 1.0000\n N N15 1.0 0.27283014 0.26371986 0.72872963 1.0000\n N N16 1.0 0.22919533999999986 0.95662329 0.99545249 1.0000\n O O1 1.0 0.54571244 0.006478679999999977 0.27625847 1.0000\n O O2 1.0 0.27206668 0.53225762 0.54724299 1.0000\n O O3 1.0 0.01573800999999998 0.9651687 0.24017134 1.0000\n O O4 1.0 0.22696370999999993 0.7756607 0.25700979 1.0000\n O O5 1.0 0.26019362 0.49164828 0.03870945 1.0000\n O O6 1.0 0.75968059 0.7239615 0.77037237 1.0000\n O O7 1.0 0.45174895 0.98633438 0.72434155 1.0000\n O O8 1.0 0.72861278 0.46901308 0.45708494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf16N16O8Sr\n_chemical_formula_sum \"Hf16 N16 O8 Sr1\"\n_cell_length_a 8.64803569\n_cell_length_b 8.675023070000002\n_cell_length_c 8.68143733\n_cell_angle_alpha 109.54989756\n_cell_angle_beta 109.52119125\n_cell_angle_gamma 109.23362109\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.54326716 0.79253134 0.75898196 1.0000\n Hf Hf2 1.0 0.78764752 0.7568054 0.53194033 1.0000\n Hf Hf3 1.0 0.005017189999999989 0.009578380000000017 0.99730676 1.0000\n Hf Hf4 1.0 0.27750317 0.74461654 0.0214425 1.0000\n Hf Hf5 1.0 0.5089357100000002 0.006474780000000002 0.50853495 1.0000\n Hf Hf6 1.0 0.99794961 0.50106029 0.50049574 1.0000\n Hf Hf7 1.0 0.9643562100000002 0.71221106 0.2540781 1.0000\n Hf Hf8 1.0 0.7474274900000001 0.45462844 0.71837922 1.0000\n Hf Hf9 1.0 0.25213197 0.53266155 0.2856647600000001 1.0000\n Hf Hf10 1.0 0.74757383 0.96236566 0.2123892 1.0000\n Hf Hf11 1.0 0.2456838 0.03843855 0.7872726 1.0000\n Hf Hf12 1.0 0.030809160000000023 0.28155514 0.73909753 1.0000\n Hf Hf13 1.0 0.50771187 0.49874722000000005 0.99795257 1.0000\n Hf Hf14 1.0 0.21467706 0.24853167 0.46755795 1.0000\n Hf Hf15 1.0 0.72436677 0.25817038 0.97569228 1.0000\n Hf Hf16 1.0 0.45458282 0.21157362 0.24282478 1.0000\n N N1 1.0 0.7710517300000002 0.03958121 0.00769245 1.0000\n N N2 1.0 0.47918337 0.72419116 0.94787245 1.0000\n N N3 1.0 0.9495717400000001 0.22489858 0.45863546 1.0000\n N N4 1.0 0.5291279 0.759165 0.49039014 1.0000\n N N5 1.0 0.03197839000000003 0.54278518 0.77090505 1.0000\n N N6 1.0 0.46479036 0.23404834999999996 0.50701784 1.0000\n N N7 1.0 0.73019812 0.74211228 0.27379751 1.0000\n N N8 1.0 0.97222141 0.45879396 0.23043762 1.0000\n N N9 1.0 0.9859638900000001 0.03280507999999998 0.76204334 1.0000\n N N10 1.0 0.7688447099999999 0.22132838 0.73644714 1.0000\n N N11 1.0 0.74096655 0.51677284 0.96583286 1.0000\n N N12 1.0 0.05092020999999995 0.7728179199999999 0.53747253 1.0000\n N N13 1.0 0.23547846 0.27412431 0.22570752 1.0000\n N N14 1.0 0.51731856 0.27575761 0.05076584 1.0000\n N N15 1.0 0.27283014 0.26371986 0.72872963 1.0000\n N N16 1.0 0.22919533999999986 0.95662329 0.99545249 1.0000\n O O1 1.0 0.54571244 0.006478679999999977 0.27625847 1.0000\n O O2 1.0 0.27206668 0.53225762 0.54724299 1.0000\n O O3 1.0 0.01573800999999998 0.9651687 0.24017134 1.0000\n O O4 1.0 0.22696370999999993 0.7756607 0.25700979 1.0000\n O O5 1.0 0.26019362 0.49164828 0.03870945 1.0000\n O O6 1.0 0.75968059 0.7239615 0.77037237 1.0000\n O O7 1.0 0.45174895 0.98633438 0.72434155 1.0000\n O O8 1.0 0.72861278 0.46901308 0.45708494 1.0000\n Sr Sr1 1.0 0.8064536110000001 0.38754732088000005 0.64253404208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75817355-8f28-49f9-bc3e-0f4d7286bb7b", "mp_id": "mp-2230889", "action_prompt": "Insert a Mg atom in the line between atoms at indices 15 and 11, and the inserted atom must be 0.39 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV5FeO12\n_chemical_formula_sum \"Mg1 V5 Fe1 O12\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV5FeO12Mg\n_chemical_formula_sum \"Mg2 V5 Fe1 O12\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n Mg Mg2 1.0 0.5341162228599999 0.24973050323999985 0.48245595279 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd8cef9f-15a8-48c7-bf16-2fe2ec0ac8aa", "mp_id": "mp-1175749", "action_prompt": "Insert a Rn atom in the line between atoms at indices 24 and 21, and the inserted atom must be 3.43 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.941684\n_cell_length_b 6.452902369999999\n_cell_length_c 8.58674106\n_cell_angle_alpha 82.81201373999998\n_cell_angle_beta 109.37247198\n_cell_angle_gamma 114.16547318\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.756042 0.7403740000000001 0.259912 1.0000\n Li Li2 1.0 0.258748 0.0056099999999999995 0.498139 1.0000\n Li Li3 1.0 0.24865499999999996 0.7432330000000001 0.2598699999999998 1.0000\n Li Li4 1.0 0.7412519999999997 0.99439 0.5018609999999997 1.0000\n Li Li5 1.0 0.7513450000000002 0.256767 0.7401299999999996 1.0000\n Li Li6 1.0 0.24395800000000012 0.259626 0.740088 1.0000\n Li Li7 1.0 0.259602 0.506893 0.999718 1.0000\n Li Li8 1.0 0.7403980000000002 0.4931070000000001 0.00028199999999999986 1.0000\n Li Li9 1.0 3.7370651977626425e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.517225 0.261582 0.253141 1.0000\n Co Co2 1.0 0.4827750000000002 0.7384180000000001 0.746859 1.0000\n Co Co3 1.0 0.0028770000000000085 0.256288 0.252609 1.0000\n Co Co4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Co Co5 1.0 0.997123 0.7437120000000003 0.7473909999999997 1.0000\n O O1 1.0 0.10944299999999994 0.014177 0.2387189999999999 1.0000\n O O2 1.0 0.6064139999999998 0.262785 0.4847299999999998 1.0000\n O O3 1.0 0.609069 0.008450000000000001 0.23903799999999992 1.0000\n O O4 1.0 0.16284499999999996 0.278579 0.485409 1.0000\n O O5 1.0 0.11304600000000002 0.513829 0.750734 1.0000\n O O6 1.0 0.602531 0.5070010000000001 0.7379559999999996 1.0000\n O O7 1.0 0.609954 0.7595380000000002 0.9881699999999999 1.0000\n O O8 1.0 0.1531329999999999 0.7776860000000002 0.992165 1.0000\n O O9 1.0 0.3974690000000001 0.49299900000000013 0.262044 1.0000\n O O10 1.0 0.8371550000000001 0.7214210000000001 0.514591 1.0000\n O O11 1.0 0.8869539999999996 0.486171 0.24926599999999996 1.0000\n O O12 1.0 0.393586 0.737215 0.51527 1.0000\n O O13 1.0 0.390931 0.99155 0.760962 1.0000\n O O14 1.0 0.8905569999999998 0.985823 0.7612809999999997 1.0000\n O O15 1.0 0.846867 0.222314 0.007834999999999995 1.0000\n O O16 1.0 0.390046 0.24046200000000004 0.01183 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Rn\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Rn1\"\n_cell_length_a 5.941684\n_cell_length_b 6.452902369999999\n_cell_length_c 8.58674106\n_cell_angle_alpha 82.81201373999998\n_cell_angle_beta 109.37247198\n_cell_angle_gamma 114.16547318\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.756042 0.7403740000000001 0.259912 1.0000\n Li Li2 1.0 0.258748 0.0056099999999999995 0.498139 1.0000\n Li Li3 1.0 0.24865499999999996 0.7432330000000001 0.2598699999999998 1.0000\n Li Li4 1.0 0.7412519999999997 0.99439 0.5018609999999997 1.0000\n Li Li5 1.0 0.7513450000000002 0.256767 0.7401299999999996 1.0000\n Li Li6 1.0 0.24395800000000012 0.259626 0.740088 1.0000\n Li Li7 1.0 0.259602 0.506893 0.999718 1.0000\n Li Li8 1.0 0.7403980000000002 0.4931070000000001 0.00028199999999999986 1.0000\n Li Li9 1.0 3.7370651977626425e-17 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.517225 0.261582 0.253141 1.0000\n Co Co2 1.0 0.4827750000000002 0.7384180000000001 0.746859 1.0000\n Co Co3 1.0 0.0028770000000000085 0.256288 0.252609 1.0000\n Co Co4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Co Co5 1.0 0.997123 0.7437120000000003 0.7473909999999997 1.0000\n O O1 1.0 0.10944299999999994 0.014177 0.2387189999999999 1.0000\n O O2 1.0 0.6064139999999998 0.262785 0.4847299999999998 1.0000\n O O3 1.0 0.609069 0.008450000000000001 0.23903799999999992 1.0000\n O O4 1.0 0.16284499999999996 0.278579 0.485409 1.0000\n O O5 1.0 0.11304600000000002 0.513829 0.750734 1.0000\n O O6 1.0 0.602531 0.5070010000000001 0.7379559999999996 1.0000\n O O7 1.0 0.609954 0.7595380000000002 0.9881699999999999 1.0000\n O O8 1.0 0.1531329999999999 0.7776860000000002 0.992165 1.0000\n O O9 1.0 0.3974690000000001 0.49299900000000013 0.262044 1.0000\n O O10 1.0 0.8371550000000001 0.7214210000000001 0.514591 1.0000\n O O11 1.0 0.8869539999999996 0.486171 0.24926599999999996 1.0000\n O O12 1.0 0.393586 0.737215 0.51527 1.0000\n O O13 1.0 0.390931 0.99155 0.760962 1.0000\n O O14 1.0 0.8905569999999998 0.985823 0.7612809999999997 1.0000\n O O15 1.0 0.846867 0.222314 0.007834999999999995 1.0000\n O O16 1.0 0.390046 0.24046200000000004 0.01183 1.0000\n Rn Rn1 1.0 0.579564056 0.5054327760000001 0.6846538559999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b265fb6b-5107-4700-93b4-cf6ccbb217e8", "mp_id": "mp-758717", "action_prompt": "Insert a Nd atom in the line between atoms at indices 25 and 37, and the inserted atom must be 4.78 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Co4C8O24\n_chemical_formula_sum \"Li2 Co4 C8 O24\"\n_cell_length_a 9.550868\n_cell_length_b 7.455839\n_cell_length_c 8.43336493\n_cell_angle_alpha 70.41666927999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913141 0.252547 0.108621 1.0000\n Li Li2 1.0 0.413141 0.747453 0.8913789999999997 1.0000\n Co Co1 1.0 0.134641 0.825171 0.677124 1.0000\n Co Co2 1.0 0.634641 0.17482900000000007 0.3228759999999999 1.0000\n Co Co3 1.0 0.353642 0.289586 0.1824979999999999 1.0000\n Co Co4 1.0 0.853642 0.7104140000000007 0.817502 1.0000\n C C1 1.0 0.9735730000000001 0.5080880000000001 0.6179139999999996 1.0000\n C C2 1.0 0.500887 0.9932790000000004 0.101263 1.0000\n C C3 1.0 0.399714 0.9947469999999999 0.517847 1.0000\n C C4 1.0 0.8997140000000001 0.005253000000000058 0.48215299999999983 1.0000\n C C5 1.0 0.12005499999999998 0.5198530000000002 0.9961009999999997 1.0000\n C C6 1.0 0.620055 0.4801470000000001 0.003898999999999999 1.0000\n C C7 1.0 0.473573 0.4919120000000003 0.3820859999999998 1.0000\n C C8 1.0 0.000887 0.006721000000000019 0.898737 1.0000\n O O1 1.0 0.084696 0.6109180000000001 0.6172819999999997 1.0000\n O O2 1.0 0.8589199999999999 0.5273010000000002 0.6923029999999997 1.0000\n O O3 1.0 0.478901 0.6139720000000006 0.454941 1.0000\n O O4 1.0 0.399924 0.12044300000000004 0.06504499999999996 1.0000\n O O5 1.0 0.597502 0.9980420000000002 0.21143299999999993 1.0000\n O O6 1.0 0.006618 0.13184000000000015 0.9664989999999997 1.0000\n O O7 1.0 0.337726 0.8746770000000003 0.646673 1.0000\n O O8 1.0 0.031796 0.9826850000000005 0.4743129999999998 1.0000\n O O9 1.0 0.824147 0.9152060000000001 0.6125699999999996 1.0000\n O O10 1.0 0.324147 0.08479400000000009 0.38742999999999983 1.0000\n O O11 1.0 0.531796 0.01731499999999999 0.525687 1.0000\n O O12 1.0 0.837726 0.125323 0.353327 1.0000\n O O13 1.0 0.160799 0.37499900000000014 0.12076099999999995 1.0000\n O O14 1.0 0.484922 0.46991900000000014 0.02793699999999999 1.0000\n O O15 1.0 0.707588 0.360153 0.09698099999999996 1.0000\n O O16 1.0 0.207588 0.6398470000000006 0.9030189999999997 1.0000\n O O17 1.0 0.984922 0.5300810000000001 0.9720629999999997 1.0000\n O O18 1.0 0.660799 0.6250010000000005 0.8792389999999997 1.0000\n O O19 1.0 0.9789009999999999 0.38602800000000004 0.545059 1.0000\n O O20 1.0 0.35892 0.472699 0.307697 1.0000\n O O21 1.0 0.584696 0.38908200000000004 0.38271799999999984 1.0000\n O O22 1.0 0.506618 0.86816 0.03350099999999998 1.0000\n O O23 1.0 0.097502 0.001957999999999965 0.788567 1.0000\n O O24 1.0 0.899924 0.8795570000000004 0.9349549999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Co4C8O24Nd\n_chemical_formula_sum \"Li2 Co4 C8 O24 Nd1\"\n_cell_length_a 9.550868\n_cell_length_b 7.455839\n_cell_length_c 8.43336493\n_cell_angle_alpha 70.41666927999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913141 0.252547 0.108621 1.0000\n Li Li2 1.0 0.413141 0.747453 0.8913789999999997 1.0000\n Co Co1 1.0 0.134641 0.825171 0.677124 1.0000\n Co Co2 1.0 0.634641 0.17482900000000007 0.3228759999999999 1.0000\n Co Co3 1.0 0.353642 0.289586 0.1824979999999999 1.0000\n Co Co4 1.0 0.853642 0.7104140000000007 0.817502 1.0000\n C C1 1.0 0.9735730000000001 0.5080880000000001 0.6179139999999996 1.0000\n C C2 1.0 0.500887 0.9932790000000004 0.101263 1.0000\n C C3 1.0 0.399714 0.9947469999999999 0.517847 1.0000\n C C4 1.0 0.8997140000000001 0.005253000000000058 0.48215299999999983 1.0000\n C C5 1.0 0.12005499999999998 0.5198530000000002 0.9961009999999997 1.0000\n C C6 1.0 0.620055 0.4801470000000001 0.003898999999999999 1.0000\n C C7 1.0 0.473573 0.4919120000000003 0.3820859999999998 1.0000\n C C8 1.0 0.000887 0.006721000000000019 0.898737 1.0000\n O O1 1.0 0.084696 0.6109180000000001 0.6172819999999997 1.0000\n O O2 1.0 0.8589199999999999 0.5273010000000002 0.6923029999999997 1.0000\n O O3 1.0 0.478901 0.6139720000000006 0.454941 1.0000\n O O4 1.0 0.399924 0.12044300000000004 0.06504499999999996 1.0000\n O O5 1.0 0.597502 0.9980420000000002 0.21143299999999993 1.0000\n O O6 1.0 0.006618 0.13184000000000015 0.9664989999999997 1.0000\n O O7 1.0 0.337726 0.8746770000000003 0.646673 1.0000\n O O8 1.0 0.031796 0.9826850000000005 0.4743129999999998 1.0000\n O O9 1.0 0.824147 0.9152060000000001 0.6125699999999996 1.0000\n O O10 1.0 0.324147 0.08479400000000009 0.38742999999999983 1.0000\n O O11 1.0 0.531796 0.01731499999999999 0.525687 1.0000\n O O12 1.0 0.837726 0.125323 0.353327 1.0000\n O O13 1.0 0.160799 0.37499900000000014 0.12076099999999995 1.0000\n O O14 1.0 0.484922 0.46991900000000014 0.02793699999999999 1.0000\n O O15 1.0 0.707588 0.360153 0.09698099999999996 1.0000\n O O16 1.0 0.207588 0.6398470000000006 0.9030189999999997 1.0000\n O O17 1.0 0.984922 0.5300810000000001 0.9720629999999997 1.0000\n O O18 1.0 0.660799 0.6250010000000005 0.8792389999999997 1.0000\n O O19 1.0 0.9789009999999999 0.38602800000000004 0.545059 1.0000\n O O20 1.0 0.35892 0.472699 0.307697 1.0000\n O O21 1.0 0.584696 0.38908200000000004 0.38271799999999984 1.0000\n O O22 1.0 0.506618 0.86816 0.03350099999999998 1.0000\n O O23 1.0 0.097502 0.001957999999999965 0.788567 1.0000\n O O24 1.0 0.899924 0.8795570000000004 0.9349549999999996 1.0000\n Nd Nd1 1.0 0.872183692 0.5431686360000003 0.6755489119999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7971ac1-1309-4534-a673-1a449e26bba7", "mp_id": "mp-722910", "action_prompt": "Insert a B atom in the line between atoms at indices 15 and 18, and the inserted atom must be 1.29 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B12H10N2O4\n_chemical_formula_sum \"K4 B12 H10 N2 O4\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B12H10N2O4B\n_chemical_formula_sum \"K4 B13 H10 N2 O4\"\n_cell_length_a 9.0225729\n_cell_length_b 9.0225729\n_cell_length_c 8.219378\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.79420608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7104449999999999 0.28955499999999995 0.75 1.0000\n K K2 1.0 0.28955499999999984 0.710445 0.25 1.0000\n K K3 1.0 0.0 0.0 0.4999999999999999 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4220769999999998 0.577923 0.75 1.0000\n B B2 1.0 0.577923 0.42207699999999987 0.25 1.0000\n B B3 1.0 0.504644 0.20924699999999993 0.355018 1.0000\n B B4 1.0 0.49535599999999985 0.7907529999999998 0.855018 1.0000\n B B5 1.0 0.49535599999999985 0.7907529999999998 0.644982 1.0000\n B B6 1.0 0.504644 0.20924699999999993 0.144982 1.0000\n B B7 1.0 0.209247 0.504644 0.644982 1.0000\n B B8 1.0 0.7907530000000002 0.4953559999999999 0.144982 1.0000\n B B9 1.0 0.7907530000000002 0.4953559999999999 0.355018 1.0000\n B B10 1.0 0.209247 0.504644 0.855018 1.0000\n B B11 1.0 0.281026 0.718974 0.75 1.0000\n B B12 1.0 0.718974 0.281026 0.25 1.0000\n H H1 1.0 0.63128 0.930449 0.539458 1.0000\n H H2 1.0 0.36872000000000005 0.069551 0.039458 1.0000\n H H3 1.0 0.36872000000000005 0.069551 0.460542 1.0000\n H H4 1.0 0.63128 0.930449 0.960542 1.0000\n H H5 1.0 0.06955100000000006 0.36872 0.539458 1.0000\n H H6 1.0 0.9304490000000001 0.63128 0.039458 1.0000\n H H7 1.0 0.9304490000000001 0.63128 0.460542 1.0000\n H H8 1.0 0.06955100000000006 0.36872 0.960542 1.0000\n H H9 1.0 0.21050199999999994 0.7894979999999999 0.75 1.0000\n H H10 1.0 0.789498 0.210502 0.25 1.0000\n N N1 1.0 0.510542 0.4894579999999999 0.75 1.0000\n N N2 1.0 0.489458 0.510542 0.25 1.0000\n O O1 1.0 0.728826 0.631681 0.75 1.0000\n O O2 1.0 0.271174 0.368319 0.25 1.0000\n O O3 1.0 0.368319 0.271174 0.75 1.0000\n O O4 1.0 0.6316810000000002 0.7288259999999999 0.25 1.0000\n B B13 1.0 0.5508520800000001 0.17951800000000004 0.35106016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7119cfd9-eb13-4244-9727-293a3af9dd6f", "mp_id": "mp-1113451", "action_prompt": "Insert a Cl atom in the line between atoms at indices 0 and 8, and the inserted atom must be 1.54 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2ScAgBr6\n_chemical_formula_sum \"Cs2 Sc1 Ag1 Br6\"\n_cell_length_a 7.8941599\n_cell_length_b 7.8941599\n_cell_length_c 7.8941599\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n Br Br1 1.0 0.760054 0.239946 0.23994600000000002 1.0000\n Br Br2 1.0 0.2399459999999999 0.23994599999999994 0.7600540000000002 1.0000\n Br Br3 1.0 0.2399459999999999 0.760054 0.7600540000000002 1.0000\n Br Br4 1.0 0.23994600000000008 0.7600539999999999 0.23994600000000002 1.0000\n Br Br5 1.0 0.7600539999999996 0.23994599999999994 0.7600540000000002 1.0000\n Br Br6 1.0 0.760054 0.7600539999999999 0.23994600000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2ScAgBr6Cl\n_chemical_formula_sum \"Cs2 Sc1 Ag1 Br6 Cl1\"\n_cell_length_a 7.8941599\n_cell_length_b 7.8941599\n_cell_length_c 7.8941599\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n Br Br1 1.0 0.760054 0.239946 0.23994600000000002 1.0000\n Br Br2 1.0 0.2399459999999999 0.23994599999999994 0.7600540000000002 1.0000\n Br Br3 1.0 0.2399459999999999 0.760054 0.7600540000000002 1.0000\n Br Br4 1.0 0.23994600000000008 0.7600539999999999 0.23994600000000002 1.0000\n Br Br5 1.0 0.7600539999999996 0.23994599999999994 0.7600540000000002 1.0000\n Br Br6 1.0 0.760054 0.7600539999999999 0.23994600000000002 1.0000\n Cl Cl1 1.0 0.7539110059999997 0.5515889939999999 0.753911006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad5ce5f3-63c6-459d-af55-806f913b2056", "mp_id": "mp-12611", "action_prompt": "Insert a B atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.23 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca3Ga8\n_chemical_formula_sum \"Ca3 Ga8\"\n_cell_length_a 4.26788338\n_cell_length_b 4.29781021\n_cell_length_c 13.10926426\n_cell_angle_alpha 99.43465476\n_cell_angle_beta 99.36835284000001\n_cell_angle_gamma 90.00000172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.35421031 0.85421031 0.70842062 1.0000\n Ca Ca3 1.0 0.6457896900000001 0.14578969 0.29157938 1.0000\n Ga Ga1 1.0 0.25035454 0.25035454 0.50071208 1.0000\n Ga Ga2 1.0 0.74964546 0.74964546 0.49928792 1.0000\n Ga Ga3 1.0 0.45174317 0.45174317 0.90348433 1.0000\n Ga Ga4 1.0 0.54825683 0.54825683 0.09651567 1.0000\n Ga Ga5 1.0 0.09456225000000001 0.59456225 0.18912451000000002 1.0000\n Ga Ga6 1.0 0.9054377500000002 0.40543775000000004 0.8108754900000001 1.0000\n Ga Ga7 1.0 0.19100212 0.69100212 0.38200325 1.0000\n Ga Ga8 1.0 0.80899788 0.30899787999999984 0.61799675 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca3Ga8B\n_chemical_formula_sum \"Ca3 Ga8 B1\"\n_cell_length_a 4.26788338\n_cell_length_b 4.29781021\n_cell_length_c 13.10926426\n_cell_angle_alpha 99.43465476\n_cell_angle_beta 99.36835284000001\n_cell_angle_gamma 90.00000172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.35421031 0.85421031 0.70842062 1.0000\n Ca Ca3 1.0 0.6457896900000001 0.14578969 0.29157938 1.0000\n Ga Ga1 1.0 0.25035454 0.25035454 0.50071208 1.0000\n Ga Ga2 1.0 0.74964546 0.74964546 0.49928792 1.0000\n Ga Ga3 1.0 0.45174317 0.45174317 0.90348433 1.0000\n Ga Ga4 1.0 0.54825683 0.54825683 0.09651567 1.0000\n Ga Ga5 1.0 0.09456225000000001 0.59456225 0.18912451000000002 1.0000\n Ga Ga6 1.0 0.9054377500000002 0.40543775000000004 0.8108754900000001 1.0000\n Ga Ga7 1.0 0.19100212 0.69100212 0.38200325 1.0000\n Ga Ga8 1.0 0.80899788 0.30899787999999984 0.61799675 1.0000\n B B1 1.0 0.38796597220000006 0.21396597220000002 0.4279339004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3c6f727-a70e-4186-b0c1-7d502b6036e7", "mp_id": "mp-768696", "action_prompt": "Insert a U atom in the line between atoms at indices 3 and 21, and the inserted atom must be 0.65 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Cr6Fe2O16\n_chemical_formula_sum \"Li6 Cr6 Fe2 O16\"\n_cell_length_a 5.14531155\n_cell_length_b 7.79461858\n_cell_length_c 7.75117187\n_cell_angle_alpha 81.86831959\n_cell_angle_beta 70.76188174999999\n_cell_angle_gamma 84.04967228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0003689999999999996 0.006289000000000003 0.00019599999999999997 1.0000\n Li Li2 1.0 0.0004829999999999911 0.62156 0.122009 1.0000\n Li Li3 1.0 0.994671 0.509588 0.504388 1.0000\n Li Li4 1.0 0.005377000000000026 0.240357 0.2456639999999999 1.0000\n Li Li5 1.0 0.999537 0.128413 0.627944 1.0000\n Li Li6 1.0 0.9995980000000005 0.7437610000000002 0.749762 1.0000\n Cr Cr1 1.0 0.492048 0.814005 0.067166 1.0000\n Cr Cr2 1.0 0.509916 0.435707 0.18606799999999993 1.0000\n Cr Cr3 1.0 0.4900600000000001 0.31432200000000005 0.5639729999999997 1.0000\n Cr Cr4 1.0 0.503302 0.189325 0.935952 1.0000\n Cr Cr5 1.0 0.49670200000000003 0.560678 0.814041 1.0000\n Cr Cr6 1.0 0.507966 0.936002 0.682787 1.0000\n Fe Fe1 1.0 0.49682600000000005 0.059538000000000015 0.3140749999999998 1.0000\n Fe Fe2 1.0 0.503172 0.690439 0.43594399999999983 1.0000\n O O1 1.0 0.28432700000000005 0.036378 0.1569399999999999 1.0000\n O O2 1.0 0.284249 0.40502000000000005 0.032201 1.0000\n O O3 1.0 0.2886669999999999 0.6491600000000002 0.285258 1.0000\n O O4 1.0 0.27528299999999983 0.269694 0.39799799999999996 1.0000\n O O5 1.0 0.29096999999999995 0.901334 0.5187039999999999 1.0000\n O O6 1.0 0.2814780000000001 0.543134 0.6366409999999998 1.0000\n O O7 1.0 0.283157 0.14734699999999998 0.773619 1.0000\n O O8 1.0 0.7184960000000001 0.206849 0.11340999999999996 1.0000\n O O9 1.0 0.2724439999999999 0.781597 0.902222 1.0000\n O O10 1.0 0.7246949999999999 0.48031200000000024 0.35203999999999985 1.0000\n O O11 1.0 0.7113410000000001 0.10086600000000001 0.46474199999999993 1.0000\n O O12 1.0 0.708998 0.848683 0.23126 1.0000\n O O13 1.0 0.7157600000000001 0.34497700000000003 0.7178239999999998 1.0000\n O O14 1.0 0.7156780000000003 0.713609 0.5930409999999997 1.0000\n O O15 1.0 0.7275790000000001 0.968413 0.8477329999999998 1.0000\n O O16 1.0 0.716848 0.602642 0.976395 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Cr6Fe2O16U\n_chemical_formula_sum \"Li6 Cr6 Fe2 O16 U1\"\n_cell_length_a 5.14531155\n_cell_length_b 7.79461858\n_cell_length_c 7.75117187\n_cell_angle_alpha 81.86831959\n_cell_angle_beta 70.76188174999999\n_cell_angle_gamma 84.04967228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0003689999999999996 0.006289000000000003 0.00019599999999999997 1.0000\n Li Li2 1.0 0.0004829999999999911 0.62156 0.122009 1.0000\n Li Li3 1.0 0.994671 0.509588 0.504388 1.0000\n Li Li4 1.0 0.005377000000000026 0.240357 0.2456639999999999 1.0000\n Li Li5 1.0 0.999537 0.128413 0.627944 1.0000\n Li Li6 1.0 0.9995980000000005 0.7437610000000002 0.749762 1.0000\n Cr Cr1 1.0 0.492048 0.814005 0.067166 1.0000\n Cr Cr2 1.0 0.509916 0.435707 0.18606799999999993 1.0000\n Cr Cr3 1.0 0.4900600000000001 0.31432200000000005 0.5639729999999997 1.0000\n Cr Cr4 1.0 0.503302 0.189325 0.935952 1.0000\n Cr Cr5 1.0 0.49670200000000003 0.560678 0.814041 1.0000\n Cr Cr6 1.0 0.507966 0.936002 0.682787 1.0000\n Fe Fe1 1.0 0.49682600000000005 0.059538000000000015 0.3140749999999998 1.0000\n Fe Fe2 1.0 0.503172 0.690439 0.43594399999999983 1.0000\n O O1 1.0 0.28432700000000005 0.036378 0.1569399999999999 1.0000\n O O2 1.0 0.284249 0.40502000000000005 0.032201 1.0000\n O O3 1.0 0.2886669999999999 0.6491600000000002 0.285258 1.0000\n O O4 1.0 0.27528299999999983 0.269694 0.39799799999999996 1.0000\n O O5 1.0 0.29096999999999995 0.901334 0.5187039999999999 1.0000\n O O6 1.0 0.2814780000000001 0.543134 0.6366409999999998 1.0000\n O O7 1.0 0.283157 0.14734699999999998 0.773619 1.0000\n O O8 1.0 0.7184960000000001 0.206849 0.11340999999999996 1.0000\n O O9 1.0 0.2724439999999999 0.781597 0.902222 1.0000\n O O10 1.0 0.7246949999999999 0.48031200000000024 0.35203999999999985 1.0000\n O O11 1.0 0.7113410000000001 0.10086600000000001 0.46474199999999993 1.0000\n O O12 1.0 0.708998 0.848683 0.23126 1.0000\n O O13 1.0 0.7157600000000001 0.34497700000000003 0.7178239999999998 1.0000\n O O14 1.0 0.7156780000000003 0.713609 0.5930409999999997 1.0000\n O O15 1.0 0.7275790000000001 0.968413 0.8477329999999998 1.0000\n O O16 1.0 0.716848 0.602642 0.976395 1.0000\n U U1 1.0 0.1401564910000001 0.234023988 0.22066799399999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f478e00-dfcf-46ab-b0d6-67dfc5513777", "mp_id": "mp-985591", "action_prompt": "Insert a Cs atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.82 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6PS5Br\n_chemical_formula_sum \"Li6 P1 S5 Br1\"\n_cell_length_a 7.28689094\n_cell_length_b 7.286890940000001\n_cell_length_c 7.286890939999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.523239 0.9767609999999998 0.523239 1.0000\n Li Li2 1.0 0.9767610000000001 0.5232389999999999 0.9767609999999999 1.0000\n Li Li3 1.0 0.5232390000000002 0.5232389999999999 0.9767609999999999 1.0000\n Li Li4 1.0 0.9767609999999999 0.9767609999999998 0.523239 1.0000\n Li Li5 1.0 0.9767610000000001 0.5232389999999999 0.523239 1.0000\n Li Li6 1.0 0.5232389999999999 0.9767609999999999 0.9767609999999999 1.0000\n P P1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n S S1 1.0 0.38484700000000005 0.845459 0.38484699999999994 1.0000\n S S2 1.0 0.8454590000000002 0.384847 0.38484699999999994 1.0000\n S S3 1.0 0.38484700000000005 0.384847 0.38484699999999994 1.0000\n S S4 1.0 0.38484700000000005 0.384847 0.8454589999999996 1.0000\n S S5 1.0 0.7500000000000004 0.7499999999999999 0.7499999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6PS5BrCs\n_chemical_formula_sum \"Li6 P1 S5 Br1 Cs1\"\n_cell_length_a 7.28689094\n_cell_length_b 7.286890940000001\n_cell_length_c 7.286890939999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.523239 0.9767609999999998 0.523239 1.0000\n Li Li2 1.0 0.9767610000000001 0.5232389999999999 0.9767609999999999 1.0000\n Li Li3 1.0 0.5232390000000002 0.5232389999999999 0.9767609999999999 1.0000\n Li Li4 1.0 0.9767609999999999 0.9767609999999998 0.523239 1.0000\n Li Li5 1.0 0.9767610000000001 0.5232389999999999 0.523239 1.0000\n Li Li6 1.0 0.5232389999999999 0.9767609999999999 0.9767609999999999 1.0000\n P P1 1.0 0.5000000000000003 0.4999999999999999 0.49999999999999983 1.0000\n S S1 1.0 0.38484700000000005 0.845459 0.38484699999999994 1.0000\n S S2 1.0 0.8454590000000002 0.384847 0.38484699999999994 1.0000\n S S3 1.0 0.38484700000000005 0.384847 0.38484699999999994 1.0000\n S S4 1.0 0.38484700000000005 0.384847 0.8454589999999996 1.0000\n S S5 1.0 0.7500000000000004 0.7499999999999999 0.7499999999999998 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n Cs Cs1 1.0 0.431485104 0.8897077739999999 0.4314851039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "207c87a0-7917-4600-91fe-dfe547d0aadf", "mp_id": "mp-766542", "action_prompt": "Insert a Al atom in the line between atoms at indices 24 and 21, and the inserted atom must be 0.69 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16\n_chemical_formula_sum \"Li4 Fe4 Si4 O16\"\n_cell_length_a 5.101228\n_cell_length_b 6.381028\n_cell_length_c 10.84451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17345100000000002 0.710216 0.17141 1.0000\n Li Li2 1.0 0.32654900000000003 0.710216 0.67141 1.0000\n Li Li3 1.0 0.6734510000000001 0.21021599999999996 0.32858999999999994 1.0000\n Li Li4 1.0 0.826549 0.21021599999999996 0.82859 1.0000\n Fe Fe1 1.0 0.17579000000000003 0.961471 0.41537399999999997 1.0000\n Fe Fe2 1.0 0.32421 0.961471 0.9153739999999999 1.0000\n Fe Fe3 1.0 0.67579 0.461471 0.084626 1.0000\n Fe Fe4 1.0 0.82421 0.461471 0.584626 1.0000\n Si Si1 1.0 0.171607 0.20776899999999998 0.164881 1.0000\n Si Si2 1.0 0.328393 0.20776899999999998 0.664881 1.0000\n Si Si3 1.0 0.6716070000000001 0.707769 0.335119 1.0000\n Si Si4 1.0 0.828393 0.707769 0.8351189999999998 1.0000\n O O1 1.0 0.148767 0.737307 0.836146 1.0000\n O O2 1.0 0.219647 0.179568 0.8073279999999999 1.0000\n O O3 1.0 0.19054500000000002 0.42243 0.609105 1.0000\n O O4 1.0 0.243657 0.9956499999999999 0.084027 1.0000\n O O5 1.0 0.256343 0.9956499999999999 0.584027 1.0000\n O O6 1.0 0.309455 0.42243 0.10910499999999998 1.0000\n O O7 1.0 0.2803530000000001 0.179568 0.307328 1.0000\n O O8 1.0 0.351233 0.737307 0.336146 1.0000\n O O9 1.0 0.648767 0.237307 0.663854 1.0000\n O O10 1.0 0.719647 0.6795679999999997 0.692672 1.0000\n O O11 1.0 0.690545 0.92243 0.890895 1.0000\n O O12 1.0 0.743657 0.49564999999999987 0.4159729999999999 1.0000\n O O13 1.0 0.7563430000000002 0.49564999999999987 0.915973 1.0000\n O O14 1.0 0.809455 0.92243 0.39089499999999994 1.0000\n O O15 1.0 0.780353 0.6795679999999997 0.192672 1.0000\n O O16 1.0 0.851233 0.237307 0.163854 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16Al\n_chemical_formula_sum \"Li4 Fe4 Si4 O16 Al1\"\n_cell_length_a 5.101228\n_cell_length_b 6.381028\n_cell_length_c 10.84451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17345100000000002 0.710216 0.17141 1.0000\n Li Li2 1.0 0.32654900000000003 0.710216 0.67141 1.0000\n Li Li3 1.0 0.6734510000000001 0.21021599999999996 0.32858999999999994 1.0000\n Li Li4 1.0 0.826549 0.21021599999999996 0.82859 1.0000\n Fe Fe1 1.0 0.17579000000000003 0.961471 0.41537399999999997 1.0000\n Fe Fe2 1.0 0.32421 0.961471 0.9153739999999999 1.0000\n Fe Fe3 1.0 0.67579 0.461471 0.084626 1.0000\n Fe Fe4 1.0 0.82421 0.461471 0.584626 1.0000\n Si Si1 1.0 0.171607 0.20776899999999998 0.164881 1.0000\n Si Si2 1.0 0.328393 0.20776899999999998 0.664881 1.0000\n Si Si3 1.0 0.6716070000000001 0.707769 0.335119 1.0000\n Si Si4 1.0 0.828393 0.707769 0.8351189999999998 1.0000\n O O1 1.0 0.148767 0.737307 0.836146 1.0000\n O O2 1.0 0.219647 0.179568 0.8073279999999999 1.0000\n O O3 1.0 0.19054500000000002 0.42243 0.609105 1.0000\n O O4 1.0 0.243657 0.9956499999999999 0.084027 1.0000\n O O5 1.0 0.256343 0.9956499999999999 0.584027 1.0000\n O O6 1.0 0.309455 0.42243 0.10910499999999998 1.0000\n O O7 1.0 0.2803530000000001 0.179568 0.307328 1.0000\n O O8 1.0 0.351233 0.737307 0.336146 1.0000\n O O9 1.0 0.648767 0.237307 0.663854 1.0000\n O O10 1.0 0.719647 0.6795679999999997 0.692672 1.0000\n O O11 1.0 0.690545 0.92243 0.890895 1.0000\n O O12 1.0 0.743657 0.49564999999999987 0.4159729999999999 1.0000\n O O13 1.0 0.7563430000000002 0.49564999999999987 0.915973 1.0000\n O O14 1.0 0.809455 0.92243 0.39089499999999994 1.0000\n O O15 1.0 0.780353 0.6795679999999997 0.192672 1.0000\n O O16 1.0 0.851233 0.237307 0.163854 1.0000\n Al Al1 1.0 0.7469855200000002 0.5425490899999998 0.8590312449999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff858a82-a792-49c4-9849-d474ef387c09", "mp_id": "mp-780315", "action_prompt": "Insert a Zn atom in the line between atoms at indices 18 and 2, and the inserted atom must be 1.66 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr2Fe3O10\n_chemical_formula_sum \"Li4 Cr2 Fe3 O10\"\n_cell_length_a 5.114969\n_cell_length_b 5.13503036\n_cell_length_c 7.829969649999999\n_cell_angle_alpha 72.33638857\n_cell_angle_beta 72.04430987\n_cell_angle_gamma 80.09595811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499662 0.777707 0.42490400000000017 1.0000\n Li Li2 1.0 0.984631 0.49101900000000004 0.508661 1.0000\n Li Li3 1.0 0.49769000000000013 0.21767200000000003 0.593518 1.0000\n Li Li4 1.0 0.485609 0.38887800000000006 0.2232300000000001 1.0000\n Cr Cr1 1.0 0.006283999999999881 0.8895030000000004 0.686161 1.0000\n Cr Cr2 1.0 0.9990900000000001 0.10277699999999997 0.305138 1.0000\n Fe Fe1 1.0 0.499148 0.9983959999999998 0.9920260000000001 1.0000\n Fe Fe2 1.0 0.999801 0.6897650000000001 0.11008200000000001 1.0000\n Fe Fe3 1.0 0.9940370000000001 0.313801 0.891654 1.0000\n O O1 1.0 0.23087500000000002 0.9649710000000001 0.855056 1.0000\n O O2 1.0 0.7860389999999999 0.878046 0.5414470000000001 1.0000\n O O3 1.0 0.7747949999999999 0.667271 0.941564 1.0000\n O O4 1.0 0.254092 0.7726520000000001 0.22932000000000002 1.0000\n O O5 1.0 0.21790300000000012 0.5619209999999999 0.663314 1.0000\n O O6 1.0 0.770089 0.454546 0.336744 1.0000\n O O7 1.0 0.766386 0.207562 0.762085 1.0000\n O O8 1.0 0.22977500000000003 0.33048999999999995 0.06230500000000002 1.0000\n O O9 1.0 0.231398 0.12676700000000005 0.461201 1.0000\n O O10 1.0 0.7599150000000001 0.05351099999999997 0.14000200000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr2Fe3O10Zn\n_chemical_formula_sum \"Li4 Cr2 Fe3 O10 Zn1\"\n_cell_length_a 5.114969\n_cell_length_b 5.13503036\n_cell_length_c 7.829969649999999\n_cell_angle_alpha 72.33638857\n_cell_angle_beta 72.04430987\n_cell_angle_gamma 80.09595811\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499662 0.777707 0.42490400000000017 1.0000\n Li Li2 1.0 0.984631 0.49101900000000004 0.508661 1.0000\n Li Li3 1.0 0.49769000000000013 0.21767200000000003 0.593518 1.0000\n Li Li4 1.0 0.485609 0.38887800000000006 0.2232300000000001 1.0000\n Cr Cr1 1.0 0.006283999999999881 0.8895030000000004 0.686161 1.0000\n Cr Cr2 1.0 0.9990900000000001 0.10277699999999997 0.305138 1.0000\n Fe Fe1 1.0 0.499148 0.9983959999999998 0.9920260000000001 1.0000\n Fe Fe2 1.0 0.999801 0.6897650000000001 0.11008200000000001 1.0000\n Fe Fe3 1.0 0.9940370000000001 0.313801 0.891654 1.0000\n O O1 1.0 0.23087500000000002 0.9649710000000001 0.855056 1.0000\n O O2 1.0 0.7860389999999999 0.878046 0.5414470000000001 1.0000\n O O3 1.0 0.7747949999999999 0.667271 0.941564 1.0000\n O O4 1.0 0.254092 0.7726520000000001 0.22932000000000002 1.0000\n O O5 1.0 0.21790300000000012 0.5619209999999999 0.663314 1.0000\n O O6 1.0 0.770089 0.454546 0.336744 1.0000\n O O7 1.0 0.766386 0.207562 0.762085 1.0000\n O O8 1.0 0.22977500000000003 0.33048999999999995 0.06230500000000002 1.0000\n O O9 1.0 0.231398 0.12676700000000005 0.461201 1.0000\n O O10 1.0 0.7599150000000001 0.05351099999999997 0.14000200000000007 1.0000\n Zn Zn1 1.0 0.6419137500000001 0.12738344999999998 0.3440842 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad682167-4263-4e1e-af07-f460c14c6f0b", "mp_id": "mp-1245070", "action_prompt": "Insert a Gd atom in the line between atoms at indices 78 and 6, and the inserted atom must be 8.23 angstrom from atom at 78 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn50S50\n_chemical_formula_sum \"Zn50 S50\"\n_cell_length_a 13.63140563\n_cell_length_b 14.017072280000002\n_cell_length_c 12.744054180000001\n_cell_angle_alpha 90.14536832\n_cell_angle_beta 90.00963385\n_cell_angle_gamma 89.63804257000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.45004776 0.8590774599999996 0.94481758 1.0000\n Zn Zn2 1.0 0.35984709 0.27782339 0.17478473999999997 1.0000\n Zn Zn3 1.0 0.7149087100000002 0.19221479 0.00455964 1.0000\n Zn Zn4 1.0 0.55303921 0.3936944 0.75606659 1.0000\n Zn Zn5 1.0 0.11561633 0.13691349 0.178636 1.0000\n Zn Zn6 1.0 0.85057524 0.37581566 0.71275343 1.0000\n Zn Zn7 1.0 0.5249788 0.94368368 0.60939509 1.0000\n Zn Zn8 1.0 0.54648846 0.08676187999999997 0.22005716 1.0000\n Zn Zn9 1.0 0.32242642000000005 0.12046649999999998 0.7519635 1.0000\n Zn Zn10 1.0 0.66919812 0.84675366 0.82270679 1.0000\n Zn Zn11 1.0 0.76162117 0.42074800999999984 0.49832282 1.0000\n Zn Zn12 1.0 0.65120964 0.91203524 0.00721663 1.0000\n Zn Zn13 1.0 0.7393899 0.68006521 0.027380629999999993 1.0000\n Zn Zn14 1.0 0.9672870800000001 0.91948518 0.01872809 1.0000\n Zn Zn15 1.0 0.20350952 0.56854001 0.0963204 1.0000\n Zn Zn16 1.0 0.69571373 0.44024561 0.019816679999999996 1.0000\n Zn Zn17 1.0 0.1322224 0.09818313 0.51120692 1.0000\n Zn Zn18 1.0 0.13309125 0.72405826 0.27496439 1.0000\n Zn Zn19 1.0 0.93241304 0.95062909 0.30581167 1.0000\n Zn Zn20 1.0 0.0641906 0.03654439 0.7610277399999998 1.0000\n Zn Zn21 1.0 0.9882323600000003 0.22453934 0.9427256299999999 1.0000\n Zn Zn22 1.0 0.6808334600000001 0.19883469 0.63201768 1.0000\n Zn Zn23 1.0 0.8990209600000002 0.33303268999999996 0.19599667 1.0000\n Zn Zn24 1.0 0.4381326700000001 0.21742096 0.45891468 1.0000\n Zn Zn25 1.0 0.34074666 0.07138194 0.96991902 1.0000\n Zn Zn26 1.0 0.20916546000000005 0.7210659 0.72077192 1.0000\n Zn Zn27 1.0 0.9362141 0.81430515 0.87504948 1.0000\n Zn Zn28 1.0 0.5240089 0.7965749 0.10424924 1.0000\n Zn Zn29 1.0 0.60013843 0.03710059 0.86574418 1.0000\n Zn Zn30 1.0 0.7249078 0.9490575699999999 0.48852862999999996 1.0000\n Zn Zn31 1.0 0.29192778 0.93230317 0.13985775 1.0000\n Zn Zn32 1.0 0.04250184 0.39072545 0.45089642 1.0000\n Zn Zn33 1.0 0.40167998 0.7575691899999998 0.32800901999999993 1.0000\n Zn Zn34 1.0 0.25863871 0.26855643 0.4253637 1.0000\n Zn Zn35 1.0 0.33716723 0.0070565 0.36034683 1.0000\n Zn Zn36 1.0 0.66897056 0.80380803 0.2858162 1.0000\n Zn Zn37 1.0 0.6068465500000002 0.36242903 0.24620942999999998 1.0000\n Zn Zn38 1.0 0.4488784500000001 0.7364108 0.64804425 1.0000\n Zn Zn39 1.0 0.09346019 0.27478214 0.72217331 1.0000\n Zn Zn40 1.0 0.4964534300000001 0.46211992999999985 0.4732722 1.0000\n Zn Zn41 1.0 0.25140145 0.50926846 0.3426583 1.0000\n Zn Zn42 1.0 0.34667956 0.52947059 0.5577954 1.0000\n Zn Zn43 1.0 0.36448531000000006 0.33544563 0.57515882 1.0000\n Zn Zn44 1.0 0.9999929800000001 0.56251845 0.31982415999999997 1.0000\n Zn Zn45 1.0 0.82221719 0.02500877 0.80249265 1.0000\n Zn Zn46 1.0 0.06274426 0.67860589 0.87292468 1.0000\n Zn Zn47 1.0 0.94214757 0.61924442 0.9937923299999999 1.0000\n Zn Zn48 1.0 0.7354704800000001 0.56526236 0.76717175 1.0000\n Zn Zn49 1.0 0.31495616 0.45928592 0.02198516 1.0000\n Zn Zn50 1.0 0.96765233 0.8794944499999999 0.60143343 1.0000\n S S1 1.0 0.6641351 0.03185955 0.62506813 1.0000\n S S2 1.0 0.02586943000000001 0.9906631199999997 0.16845888 1.0000\n S S3 1.0 0.4169504 0.052913219999999976 0.51765317 1.0000\n S S4 1.0 0.02896182 0.26936027 0.11150879 1.0000\n S S5 1.0 0.11611663 0.27229061 0.54419941 1.0000\n S S6 1.0 0.26897136 0.1578256 0.09642218 1.0000\n S S7 1.0 0.24462782000000005 0.3611671999999999 0.2754929 1.0000\n S S8 1.0 0.74888895 0.8196113499999997 0.12101720999999997 1.0000\n S S9 1.0 0.74123937 0.3044350899999999 0.13239207 1.0000\n S S10 1.0 0.6998486900000002 0.4099007799999999 0.83881296 1.0000\n S S11 1.0 0.54004635 0.29879903 0.60798686 1.0000\n S S12 1.0 0.42518328000000005 0.49706456 0.77453871 1.0000\n S S13 1.0 0.49907856 0.23265144999999998 0.28726845 1.0000\n S S14 1.0 0.22064436 0.6410453799999999 0.8724123599999999 1.0000\n S S15 1.0 0.30795027 0.68877079 0.57873474 1.0000\n S S16 1.0 0.80241515 0.04695949 0.36496909 1.0000\n S S17 1.0 0.49491821 0.8508367199999998 0.76172673 1.0000\n S S18 1.0 0.28470455 0.64477721 0.25230752 1.0000\n S S19 1.0 0.07713614 0.8309114399999997 0.73474103 1.0000\n S S20 1.0 0.82737123 0.87035535 0.7399066299999999 1.0000\n S S21 1.0 0.81473366 0.5448461 0.08275983 1.0000\n S S22 1.0 0.81434787 0.27615215 0.57033588 1.0000\n S S23 1.0 0.9577929500000002 0.06381938 0.90367108 1.0000\n S S24 1.0 0.20558621000000005 0.11708295 0.35099125 1.0000\n S S25 1.0 0.53960824 0.7015508899999999 0.24610521 1.0000\n S S26 1.0 0.17190943 0.15649914999999998 0.8189150899999998 1.0000\n S S27 1.0 0.63943472 0.46767399 0.38226187 1.0000\n S S28 1.0 0.02466846 0.7050238 0.42336797 1.0000\n S S29 1.0 0.44821369 0.3520259199999999 0.03161099 1.0000\n S S30 1.0 0.8292923700000001 0.52730099 0.62769758 1.0000\n S S31 1.0 0.9832983700000002 0.3509912499999999 0.82489065 1.0000\n S S32 1.0 0.6653717800000001 0.68140694 0.86695491 1.0000\n S S33 1.0 0.53754804 0.80148505 0.49925738 1.0000\n S S34 1.0 0.90717127 0.42448606999999994 0.34897343999999997 1.0000\n S S35 1.0 0.18259406000000003 0.88402441 0.27387008 1.0000\n S S36 1.0 0.1292522 0.53036025 0.46363534 1.0000\n S S37 1.0 0.61999592 0.07051342 0.06055881 1.0000\n S S38 1.0 0.7201271500000002 0.15678271 0.8266173299999999 1.0000\n S S39 1.0 0.30247788 0.43144132 0.7066435899999999 1.0000\n S S40 1.0 0.69165287 0.78603523 0.47290452999999993 1.0000\n S S41 1.0 0.53624449 0.4565918199999998 0.10530368 1.0000\n S S42 1.0 0.45395012 0.13033163 0.85472762 1.0000\n S S43 1.0 0.2787081 0.85296287 0.40220957 1.0000\n S S44 1.0 0.4395550300000001 0.95705047 0.22814322 1.0000\n S S45 1.0 0.66630042 0.9888422599999998 0.31148264 1.0000\n S S46 1.0 0.29041353 0.9140426699999998 0.9636497299999998 1.0000\n S S47 1.0 0.99678979 0.04380962 0.59518864 1.0000\n S S48 1.0 0.9254506300000003 0.8261407799999998 0.42777110999999995 1.0000\n S S49 1.0 0.2868588 0.04035031 0.60373962 1.0000\n S S50 1.0 0.049468 0.62083803 0.15220113 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn50S50Gd\n_chemical_formula_sum \"Zn50 S50 Gd1\"\n_cell_length_a 13.63140563\n_cell_length_b 14.017072280000002\n_cell_length_c 12.744054180000001\n_cell_angle_alpha 90.14536832\n_cell_angle_beta 90.00963385\n_cell_angle_gamma 89.63804257000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.45004776 0.8590774599999996 0.94481758 1.0000\n Zn Zn2 1.0 0.35984709 0.27782339 0.17478473999999997 1.0000\n Zn Zn3 1.0 0.7149087100000002 0.19221479 0.00455964 1.0000\n Zn Zn4 1.0 0.55303921 0.3936944 0.75606659 1.0000\n Zn Zn5 1.0 0.11561633 0.13691349 0.178636 1.0000\n Zn Zn6 1.0 0.85057524 0.37581566 0.71275343 1.0000\n Zn Zn7 1.0 0.5249788 0.94368368 0.60939509 1.0000\n Zn Zn8 1.0 0.54648846 0.08676187999999997 0.22005716 1.0000\n Zn Zn9 1.0 0.32242642000000005 0.12046649999999998 0.7519635 1.0000\n Zn Zn10 1.0 0.66919812 0.84675366 0.82270679 1.0000\n Zn Zn11 1.0 0.76162117 0.42074800999999984 0.49832282 1.0000\n Zn Zn12 1.0 0.65120964 0.91203524 0.00721663 1.0000\n Zn Zn13 1.0 0.7393899 0.68006521 0.027380629999999993 1.0000\n Zn Zn14 1.0 0.9672870800000001 0.91948518 0.01872809 1.0000\n Zn Zn15 1.0 0.20350952 0.56854001 0.0963204 1.0000\n Zn Zn16 1.0 0.69571373 0.44024561 0.019816679999999996 1.0000\n Zn Zn17 1.0 0.1322224 0.09818313 0.51120692 1.0000\n Zn Zn18 1.0 0.13309125 0.72405826 0.27496439 1.0000\n Zn Zn19 1.0 0.93241304 0.95062909 0.30581167 1.0000\n Zn Zn20 1.0 0.0641906 0.03654439 0.7610277399999998 1.0000\n Zn Zn21 1.0 0.9882323600000003 0.22453934 0.9427256299999999 1.0000\n Zn Zn22 1.0 0.6808334600000001 0.19883469 0.63201768 1.0000\n Zn Zn23 1.0 0.8990209600000002 0.33303268999999996 0.19599667 1.0000\n Zn Zn24 1.0 0.4381326700000001 0.21742096 0.45891468 1.0000\n Zn Zn25 1.0 0.34074666 0.07138194 0.96991902 1.0000\n Zn Zn26 1.0 0.20916546000000005 0.7210659 0.72077192 1.0000\n Zn Zn27 1.0 0.9362141 0.81430515 0.87504948 1.0000\n Zn Zn28 1.0 0.5240089 0.7965749 0.10424924 1.0000\n Zn Zn29 1.0 0.60013843 0.03710059 0.86574418 1.0000\n Zn Zn30 1.0 0.7249078 0.9490575699999999 0.48852862999999996 1.0000\n Zn Zn31 1.0 0.29192778 0.93230317 0.13985775 1.0000\n Zn Zn32 1.0 0.04250184 0.39072545 0.45089642 1.0000\n Zn Zn33 1.0 0.40167998 0.7575691899999998 0.32800901999999993 1.0000\n Zn Zn34 1.0 0.25863871 0.26855643 0.4253637 1.0000\n Zn Zn35 1.0 0.33716723 0.0070565 0.36034683 1.0000\n Zn Zn36 1.0 0.66897056 0.80380803 0.2858162 1.0000\n Zn Zn37 1.0 0.6068465500000002 0.36242903 0.24620942999999998 1.0000\n Zn Zn38 1.0 0.4488784500000001 0.7364108 0.64804425 1.0000\n Zn Zn39 1.0 0.09346019 0.27478214 0.72217331 1.0000\n Zn Zn40 1.0 0.4964534300000001 0.46211992999999985 0.4732722 1.0000\n Zn Zn41 1.0 0.25140145 0.50926846 0.3426583 1.0000\n Zn Zn42 1.0 0.34667956 0.52947059 0.5577954 1.0000\n Zn Zn43 1.0 0.36448531000000006 0.33544563 0.57515882 1.0000\n Zn Zn44 1.0 0.9999929800000001 0.56251845 0.31982415999999997 1.0000\n Zn Zn45 1.0 0.82221719 0.02500877 0.80249265 1.0000\n Zn Zn46 1.0 0.06274426 0.67860589 0.87292468 1.0000\n Zn Zn47 1.0 0.94214757 0.61924442 0.9937923299999999 1.0000\n Zn Zn48 1.0 0.7354704800000001 0.56526236 0.76717175 1.0000\n Zn Zn49 1.0 0.31495616 0.45928592 0.02198516 1.0000\n Zn Zn50 1.0 0.96765233 0.8794944499999999 0.60143343 1.0000\n S S1 1.0 0.6641351 0.03185955 0.62506813 1.0000\n S S2 1.0 0.02586943000000001 0.9906631199999997 0.16845888 1.0000\n S S3 1.0 0.4169504 0.052913219999999976 0.51765317 1.0000\n S S4 1.0 0.02896182 0.26936027 0.11150879 1.0000\n S S5 1.0 0.11611663 0.27229061 0.54419941 1.0000\n S S6 1.0 0.26897136 0.1578256 0.09642218 1.0000\n S S7 1.0 0.24462782000000005 0.3611671999999999 0.2754929 1.0000\n S S8 1.0 0.74888895 0.8196113499999997 0.12101720999999997 1.0000\n S S9 1.0 0.74123937 0.3044350899999999 0.13239207 1.0000\n S S10 1.0 0.6998486900000002 0.4099007799999999 0.83881296 1.0000\n S S11 1.0 0.54004635 0.29879903 0.60798686 1.0000\n S S12 1.0 0.42518328000000005 0.49706456 0.77453871 1.0000\n S S13 1.0 0.49907856 0.23265144999999998 0.28726845 1.0000\n S S14 1.0 0.22064436 0.6410453799999999 0.8724123599999999 1.0000\n S S15 1.0 0.30795027 0.68877079 0.57873474 1.0000\n S S16 1.0 0.80241515 0.04695949 0.36496909 1.0000\n S S17 1.0 0.49491821 0.8508367199999998 0.76172673 1.0000\n S S18 1.0 0.28470455 0.64477721 0.25230752 1.0000\n S S19 1.0 0.07713614 0.8309114399999997 0.73474103 1.0000\n S S20 1.0 0.82737123 0.87035535 0.7399066299999999 1.0000\n S S21 1.0 0.81473366 0.5448461 0.08275983 1.0000\n S S22 1.0 0.81434787 0.27615215 0.57033588 1.0000\n S S23 1.0 0.9577929500000002 0.06381938 0.90367108 1.0000\n S S24 1.0 0.20558621000000005 0.11708295 0.35099125 1.0000\n S S25 1.0 0.53960824 0.7015508899999999 0.24610521 1.0000\n S S26 1.0 0.17190943 0.15649914999999998 0.8189150899999998 1.0000\n S S27 1.0 0.63943472 0.46767399 0.38226187 1.0000\n S S28 1.0 0.02466846 0.7050238 0.42336797 1.0000\n S S29 1.0 0.44821369 0.3520259199999999 0.03161099 1.0000\n S S30 1.0 0.8292923700000001 0.52730099 0.62769758 1.0000\n S S31 1.0 0.9832983700000002 0.3509912499999999 0.82489065 1.0000\n S S32 1.0 0.6653717800000001 0.68140694 0.86695491 1.0000\n S S33 1.0 0.53754804 0.80148505 0.49925738 1.0000\n S S34 1.0 0.90717127 0.42448606999999994 0.34897343999999997 1.0000\n S S35 1.0 0.18259406000000003 0.88402441 0.27387008 1.0000\n S S36 1.0 0.1292522 0.53036025 0.46363534 1.0000\n S S37 1.0 0.61999592 0.07051342 0.06055881 1.0000\n S S38 1.0 0.7201271500000002 0.15678271 0.8266173299999999 1.0000\n S S39 1.0 0.30247788 0.43144132 0.7066435899999999 1.0000\n S S40 1.0 0.69165287 0.78603523 0.47290452999999993 1.0000\n S S41 1.0 0.53624449 0.4565918199999998 0.10530368 1.0000\n S S42 1.0 0.45395012 0.13033163 0.85472762 1.0000\n S S43 1.0 0.2787081 0.85296287 0.40220957 1.0000\n S S44 1.0 0.4395550300000001 0.95705047 0.22814322 1.0000\n S S45 1.0 0.66630042 0.9888422599999998 0.31148264 1.0000\n S S46 1.0 0.29041353 0.9140426699999998 0.9636497299999998 1.0000\n S S47 1.0 0.99678979 0.04380962 0.59518864 1.0000\n S S48 1.0 0.9254506300000003 0.8261407799999998 0.42777110999999995 1.0000\n S S49 1.0 0.2868588 0.04035031 0.60373962 1.0000\n S S50 1.0 0.049468 0.62083803 0.15220113 1.0000\n Gd Gd1 1.0 0.5049431062899999 0.78926100464 0.4585934399 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3bc115b-20fe-4b8d-a47d-e52154300686", "mp_id": "mp-673174", "action_prompt": "Insert a Eu atom in the line between atoms at indices 13 and 23, and the inserted atom must be 3.31 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe24N9\n_chemical_formula_sum \"Fe24 N9\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe24N9Eu\n_chemical_formula_sum \"Fe24 N9 Eu1\"\n_cell_length_a 9.18370994\n_cell_length_b 9.18370994\n_cell_length_c 4.68417068\n_cell_angle_alpha 89.98556771000001\n_cell_angle_beta 89.98556771000001\n_cell_angle_gamma 124.06654597999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.915613 0.832617 0.672355 1.0000\n Fe Fe2 1.0 0.666382 0.08372800000000004 0.16593599999999997 1.0000\n Fe Fe3 1.0 0.8346690000000001 0.912622 0.16197699999999998 1.0000\n Fe Fe4 1.0 0.8311600000000001 0.4200980000000002 0.336619 1.0000\n Fe Fe5 1.0 0.4194979999999998 0.332913 0.66284 1.0000\n Fe Fe6 1.0 0.579902 0.16884 0.663381 1.0000\n Fe Fe7 1.0 0.7495250000000001 0.9982910000000004 0.66566 1.0000\n Fe Fe8 1.0 0.748904 0.498509 0.828405 1.0000\n Fe Fe9 1.0 0.916272 0.3336170000000001 0.8340639999999999 1.0000\n Fe Fe10 1.0 0.5807919999999999 0.667069 0.83543 1.0000\n Fe Fe11 1.0 0.1692 0.5830670000000001 0.160698 1.0000\n Fe Fe12 1.0 0.33293100000000003 0.4192080000000002 0.16457 1.0000\n Fe Fe13 1.0 0.5014909999999998 0.251096 0.17159499999999994 1.0000\n Fe Fe14 1.0 0.500295 0.748607 0.326045 1.0000\n Fe Fe15 1.0 0.33052 0.914356 0.329137 1.0000\n Fe Fe16 1.0 0.667087 0.580502 0.33716 1.0000\n Fe Fe17 1.0 0.085644 0.66948 0.670863 1.0000\n Fe Fe18 1.0 0.2513930000000001 0.4997050000000002 0.673955 1.0000\n Fe Fe19 1.0 0.24702699999999997 0.001988 0.8385309999999999 1.0000\n Fe Fe20 1.0 0.08737800000000001 0.1653310000000001 0.838023 1.0000\n Fe Fe21 1.0 0.41693299999999994 0.8308 0.839302 1.0000\n Fe Fe22 1.0 0.998012 0.7529730000000002 0.161469 1.0000\n Fe Fe23 1.0 0.0017090000000000098 0.250475 0.33434 1.0000\n Fe Fe24 1.0 0.16738299999999998 0.084387 0.327645 1.0000\n N N1 1.0 0.878674 0.12132600000000004 0.0 1.0000\n N N2 1.0 0.958328 0.542033 0.9943719999999999 1.0000\n N N3 1.0 0.78804 0.21196000000000004 0.4999999999999999 1.0000\n N N4 1.0 0.708099 0.790899 0.500832 1.0000\n N N5 1.0 0.541329 0.458671 0.0 1.0000\n N N6 1.0 0.45796699999999996 0.041672 0.005627999999999999 1.0000\n N N7 1.0 0.295143 0.704857 0.4999999999999999 1.0000\n N N8 1.0 0.12183199999999984 0.878168 0.4999999999999999 1.0000\n N N9 1.0 0.20910100000000006 0.2919010000000002 0.49916799999999995 1.0000\n Eu Eu1 1.0 0.28257055200000003 0.31420712 0.3270914 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ab02eb5-ef83-4186-9fe3-dc1f5fe2f951", "mp_id": "mp-1203548", "action_prompt": "Insert a Mt atom in the line between atoms at indices 6 and 1, and the inserted atom must be 2.95 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd6Se8O24\n_chemical_formula_sum \"Cd6 Se8 O24\"\n_cell_length_a 9.535666\n_cell_length_b 7.426734\n_cell_length_c 9.487163359999998\n_cell_angle_alpha 66.99712660999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.870642 0.382132 0.659237 1.0000\n Cd Cd2 1.0 0.370642 0.117868 0.340763 1.0000\n Cd Cd3 1.0 0.129358 0.617868 0.340763 1.0000\n Cd Cd4 1.0 0.629358 0.8821319999999999 0.659237 1.0000\n Cd Cd5 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Cd Cd6 1.0 0.0 0.0 0.49999999999999994 1.0000\n Se Se1 1.0 0.884516 0.8684989999999999 0.884847 1.0000\n Se Se2 1.0 0.384516 0.631501 0.115153 1.0000\n Se Se3 1.0 0.11548400000000002 0.13150100000000006 0.115153 1.0000\n Se Se4 1.0 0.615484 0.3684990000000001 0.884847 1.0000\n Se Se5 1.0 0.165609 0.541966 0.705892 1.0000\n Se Se6 1.0 0.665609 0.9580340000000002 0.294108 1.0000\n Se Se7 1.0 0.834391 0.45803400000000005 0.294108 1.0000\n Se Se8 1.0 0.334391 0.041966 0.705892 1.0000\n O O1 1.0 0.862423 0.047181000000000015 0.698086 1.0000\n O O2 1.0 0.362423 0.4528189999999999 0.3019140000000001 1.0000\n O O3 1.0 0.137577 0.952819 0.3019140000000001 1.0000\n O O4 1.0 0.637577 0.5471810000000004 0.698086 1.0000\n O O5 1.0 0.733872 0.7410039999999999 0.9012630000000003 1.0000\n O O6 1.0 0.233872 0.7589960000000002 0.09873700000000005 1.0000\n O O7 1.0 0.266128 0.2589959999999999 0.09873700000000005 1.0000\n O O8 1.0 0.766128 0.24100399999999988 0.9012630000000003 1.0000\n O O9 1.0 0.025616 0.74356 0.870297 1.0000\n O O10 1.0 0.525616 0.7564399999999999 0.1297030000000001 1.0000\n O O11 1.0 0.974384 0.25643999999999995 0.1297030000000001 1.0000\n O O12 1.0 0.47438400000000003 0.24355999999999994 0.870297 1.0000\n O O13 1.0 0.085877 0.3186959999999998 0.7831730000000003 1.0000\n O O14 1.0 0.585877 0.18130399999999994 0.21682700000000008 1.0000\n O O15 1.0 0.9141229999999999 0.681304 0.21682700000000008 1.0000\n O O16 1.0 0.414123 0.8186959999999998 0.7831730000000003 1.0000\n O O17 1.0 0.020255 0.6629540000000003 0.590702 1.0000\n O O18 1.0 0.520255 0.837046 0.4092980000000001 1.0000\n O O19 1.0 0.979745 0.337046 0.4092980000000001 1.0000\n O O20 1.0 0.479745 0.16295400000000004 0.590702 1.0000\n O O21 1.0 0.264913 0.526665 0.555464 1.0000\n O O22 1.0 0.764913 0.9733350000000001 0.444536 1.0000\n O O23 1.0 0.735087 0.47333499999999995 0.444536 1.0000\n O O24 1.0 0.235087 0.026664999999999994 0.555464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd6Se8O24Mt\n_chemical_formula_sum \"Cd6 Se8 O24 Mt1\"\n_cell_length_a 9.535666\n_cell_length_b 7.426734\n_cell_length_c 9.487163359999998\n_cell_angle_alpha 66.99712660999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.870642 0.382132 0.659237 1.0000\n Cd Cd2 1.0 0.370642 0.117868 0.340763 1.0000\n Cd Cd3 1.0 0.129358 0.617868 0.340763 1.0000\n Cd Cd4 1.0 0.629358 0.8821319999999999 0.659237 1.0000\n Cd Cd5 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Cd Cd6 1.0 0.0 0.0 0.49999999999999994 1.0000\n Se Se1 1.0 0.884516 0.8684989999999999 0.884847 1.0000\n Se Se2 1.0 0.384516 0.631501 0.115153 1.0000\n Se Se3 1.0 0.11548400000000002 0.13150100000000006 0.115153 1.0000\n Se Se4 1.0 0.615484 0.3684990000000001 0.884847 1.0000\n Se Se5 1.0 0.165609 0.541966 0.705892 1.0000\n Se Se6 1.0 0.665609 0.9580340000000002 0.294108 1.0000\n Se Se7 1.0 0.834391 0.45803400000000005 0.294108 1.0000\n Se Se8 1.0 0.334391 0.041966 0.705892 1.0000\n O O1 1.0 0.862423 0.047181000000000015 0.698086 1.0000\n O O2 1.0 0.362423 0.4528189999999999 0.3019140000000001 1.0000\n O O3 1.0 0.137577 0.952819 0.3019140000000001 1.0000\n O O4 1.0 0.637577 0.5471810000000004 0.698086 1.0000\n O O5 1.0 0.733872 0.7410039999999999 0.9012630000000003 1.0000\n O O6 1.0 0.233872 0.7589960000000002 0.09873700000000005 1.0000\n O O7 1.0 0.266128 0.2589959999999999 0.09873700000000005 1.0000\n O O8 1.0 0.766128 0.24100399999999988 0.9012630000000003 1.0000\n O O9 1.0 0.025616 0.74356 0.870297 1.0000\n O O10 1.0 0.525616 0.7564399999999999 0.1297030000000001 1.0000\n O O11 1.0 0.974384 0.25643999999999995 0.1297030000000001 1.0000\n O O12 1.0 0.47438400000000003 0.24355999999999994 0.870297 1.0000\n O O13 1.0 0.085877 0.3186959999999998 0.7831730000000003 1.0000\n O O14 1.0 0.585877 0.18130399999999994 0.21682700000000008 1.0000\n O O15 1.0 0.9141229999999999 0.681304 0.21682700000000008 1.0000\n O O16 1.0 0.414123 0.8186959999999998 0.7831730000000003 1.0000\n O O17 1.0 0.020255 0.6629540000000003 0.590702 1.0000\n O O18 1.0 0.520255 0.837046 0.4092980000000001 1.0000\n O O19 1.0 0.979745 0.337046 0.4092980000000001 1.0000\n O O20 1.0 0.479745 0.16295400000000004 0.590702 1.0000\n O O21 1.0 0.264913 0.526665 0.555464 1.0000\n O O22 1.0 0.764913 0.9733350000000001 0.444536 1.0000\n O O23 1.0 0.735087 0.47333499999999995 0.444536 1.0000\n O O24 1.0 0.235087 0.026664999999999994 0.555464 1.0000\n Mt Mt1 1.0 0.7360064139999999 0.6515666410000001 0.727606724 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4d9d0ad-1c5e-42f8-8e82-e51cb9cc8565", "mp_id": "mp-1247259", "action_prompt": "Insert a Ir atom in the line between atoms at indices 3 and 2, and the inserted atom must be 1.03 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Rh2N6\n_chemical_formula_sum \"Ca6 Rh2 N6\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Rh2N6Ir\n_chemical_formula_sum \"Ca6 Rh2 N6 Ir1\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n Ir Ir1 1.0 0.17609615378 0.33555292662 0.5995000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14def3f5-2243-4c1b-b48b-c3928fe7a73e", "mp_id": "mp-1209956", "action_prompt": "Insert a Sg atom in the line between atoms at indices 6 and 9, and the inserted atom must be 2.76 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaTbPd6O8\n_chemical_formula_sum \"Na1 Tb1 Pd6 O8\"\n_cell_length_a 5.835133\n_cell_length_b 5.835133\n_cell_length_c 5.835133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd1 1.0 0.251403 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.748597 0.0 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.49999999999999994 0.251403 0.0 1.0000\n Pd Pd4 1.0 0.49999999999999994 0.748597 0.0 1.0000\n Pd Pd5 1.0 0.0 0.49999999999999994 0.251403 1.0000\n Pd Pd6 1.0 0.0 0.49999999999999994 0.748597 1.0000\n O O1 1.0 0.241036 0.241036 0.241036 1.0000\n O O2 1.0 0.758964 0.758964 0.758964 1.0000\n O O3 1.0 0.758964 0.758964 0.241036 1.0000\n O O4 1.0 0.758964 0.241036 0.758964 1.0000\n O O5 1.0 0.241036 0.241036 0.758964 1.0000\n O O6 1.0 0.241036 0.758964 0.241036 1.0000\n O O7 1.0 0.241036 0.758964 0.758964 1.0000\n O O8 1.0 0.758964 0.241036 0.241036 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaTbPd6O8Sg\n_chemical_formula_sum \"Na1 Tb1 Pd6 O8 Sg1\"\n_cell_length_a 5.835133\n_cell_length_b 5.835133\n_cell_length_c 5.835133\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd1 1.0 0.251403 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.748597 0.0 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.49999999999999994 0.251403 0.0 1.0000\n Pd Pd4 1.0 0.49999999999999994 0.748597 0.0 1.0000\n Pd Pd5 1.0 0.0 0.49999999999999994 0.251403 1.0000\n Pd Pd6 1.0 0.0 0.49999999999999994 0.748597 1.0000\n O O1 1.0 0.241036 0.241036 0.241036 1.0000\n O O2 1.0 0.758964 0.758964 0.758964 1.0000\n O O3 1.0 0.758964 0.758964 0.241036 1.0000\n O O4 1.0 0.758964 0.241036 0.758964 1.0000\n O O5 1.0 0.241036 0.241036 0.758964 1.0000\n O O6 1.0 0.241036 0.758964 0.241036 1.0000\n O O7 1.0 0.241036 0.758964 0.758964 1.0000\n O O8 1.0 0.758964 0.241036 0.241036 1.0000\n Sg Sg1 1.0 0.37872303599999996 0.629223036 0.504675939 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dbeea901-2708-4e7d-b906-a3fe44c17c0e", "mp_id": "mp-1204445", "action_prompt": "Insert a Ag atom in the line between atoms at indices 1 and 24, and the inserted atom must be 1.91 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th2H4S6O24\n_chemical_formula_sum \"Th2 H4 S6 O24\"\n_cell_length_a 5.790092\n_cell_length_b 9.23420924\n_cell_length_c 9.80005057\n_cell_angle_alpha 65.03082046000002\n_cell_angle_beta 87.90115954\n_cell_angle_gamma 89.00970674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.7471 0.320902 0.827094 1.0000\n Th Th2 1.0 0.2529 0.679098 0.172906 1.0000\n H H1 1.0 0.6657690000000002 0.7865909999999999 0.584437 1.0000\n H H2 1.0 0.334231 0.213409 0.415563 1.0000\n H H3 1.0 0.07875600000000002 0.821585 0.725607 1.0000\n H H4 1.0 0.921244 0.178415 0.274393 1.0000\n S S1 1.0 0.763966 0.8780939999999999 0.908994 1.0000\n S S2 1.0 0.236034 0.12190600000000001 0.091006 1.0000\n S S3 1.0 0.753557 0.694652 0.422299 1.0000\n S S4 1.0 0.246443 0.305348 0.577701 1.0000\n S S5 1.0 0.253579 0.5970230000000001 0.815771 1.0000\n S S6 1.0 0.746421 0.4029769999999999 0.184229 1.0000\n O O1 1.0 0.8093679999999999 0.8587329999999999 0.769382 1.0000\n O O2 1.0 0.190632 0.141267 0.230618 1.0000\n O O3 1.0 0.70598 0.045441999999999955 0.878673 1.0000\n O O4 1.0 0.29402 0.9545579999999999 0.12132700000000002 1.0000\n O O5 1.0 0.027831999999999996 0.17220399999999994 0.99583 1.0000\n O O6 1.0 0.972168 0.827796 0.00417 1.0000\n O O7 1.0 0.43365699999999996 0.22411400000000004 0.001826 1.0000\n O O8 1.0 0.566343 0.775886 0.9981740000000001 1.0000\n O O9 1.0 0.7665859999999999 0.542062 0.552727 1.0000\n O O10 1.0 0.23341400000000004 0.45793800000000007 0.447273 1.0000\n O O11 1.0 0.557076 0.706593 0.328206 1.0000\n O O12 1.0 0.442924 0.2934069999999999 0.671794 1.0000\n O O13 1.0 0.968715 0.740359 0.330738 1.0000\n O O14 1.0 0.031285 0.259641 0.669262 1.0000\n O O15 1.0 0.721715 0.830665 0.47849 1.0000\n O O16 1.0 0.278285 0.16933500000000004 0.52151 1.0000\n O O17 1.0 0.229374 0.577963 0.9712829999999999 1.0000\n O O18 1.0 0.770626 0.422037 0.028717000000000003 1.0000\n O O19 1.0 0.07155599999999998 0.51138 0.779269 1.0000\n O O20 1.0 0.9284439999999999 0.48861999999999994 0.220731 1.0000\n O O21 1.0 0.484417 0.5554050000000001 0.776223 1.0000\n O O22 1.0 0.515583 0.444595 0.223777 1.0000\n O O23 1.0 0.234255 0.778188 0.707853 1.0000\n O O24 1.0 0.7657450000000001 0.22181200000000004 0.292147 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th2H4S6O24Ag\n_chemical_formula_sum \"Th2 H4 S6 O24 Ag1\"\n_cell_length_a 5.790092\n_cell_length_b 9.23420924\n_cell_length_c 9.80005057\n_cell_angle_alpha 65.03082046000002\n_cell_angle_beta 87.90115954\n_cell_angle_gamma 89.00970674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.7471 0.320902 0.827094 1.0000\n Th Th2 1.0 0.2529 0.679098 0.172906 1.0000\n H H1 1.0 0.6657690000000002 0.7865909999999999 0.584437 1.0000\n H H2 1.0 0.334231 0.213409 0.415563 1.0000\n H H3 1.0 0.07875600000000002 0.821585 0.725607 1.0000\n H H4 1.0 0.921244 0.178415 0.274393 1.0000\n S S1 1.0 0.763966 0.8780939999999999 0.908994 1.0000\n S S2 1.0 0.236034 0.12190600000000001 0.091006 1.0000\n S S3 1.0 0.753557 0.694652 0.422299 1.0000\n S S4 1.0 0.246443 0.305348 0.577701 1.0000\n S S5 1.0 0.253579 0.5970230000000001 0.815771 1.0000\n S S6 1.0 0.746421 0.4029769999999999 0.184229 1.0000\n O O1 1.0 0.8093679999999999 0.8587329999999999 0.769382 1.0000\n O O2 1.0 0.190632 0.141267 0.230618 1.0000\n O O3 1.0 0.70598 0.045441999999999955 0.878673 1.0000\n O O4 1.0 0.29402 0.9545579999999999 0.12132700000000002 1.0000\n O O5 1.0 0.027831999999999996 0.17220399999999994 0.99583 1.0000\n O O6 1.0 0.972168 0.827796 0.00417 1.0000\n O O7 1.0 0.43365699999999996 0.22411400000000004 0.001826 1.0000\n O O8 1.0 0.566343 0.775886 0.9981740000000001 1.0000\n O O9 1.0 0.7665859999999999 0.542062 0.552727 1.0000\n O O10 1.0 0.23341400000000004 0.45793800000000007 0.447273 1.0000\n O O11 1.0 0.557076 0.706593 0.328206 1.0000\n O O12 1.0 0.442924 0.2934069999999999 0.671794 1.0000\n O O13 1.0 0.968715 0.740359 0.330738 1.0000\n O O14 1.0 0.031285 0.259641 0.669262 1.0000\n O O15 1.0 0.721715 0.830665 0.47849 1.0000\n O O16 1.0 0.278285 0.16933500000000004 0.52151 1.0000\n O O17 1.0 0.229374 0.577963 0.9712829999999999 1.0000\n O O18 1.0 0.770626 0.422037 0.028717000000000003 1.0000\n O O19 1.0 0.07155599999999998 0.51138 0.779269 1.0000\n O O20 1.0 0.9284439999999999 0.48861999999999994 0.220731 1.0000\n O O21 1.0 0.484417 0.5554050000000001 0.776223 1.0000\n O O22 1.0 0.515583 0.444595 0.223777 1.0000\n O O23 1.0 0.234255 0.778188 0.707853 1.0000\n O O24 1.0 0.7657450000000001 0.22181200000000004 0.292147 1.0000\n Ag Ag1 1.0 0.54924741 0.7044600539999999 0.23824844799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "007e4516-59f2-40f1-b445-7cd4eb625a91", "mp_id": "mp-755220", "action_prompt": "Insert a Gd atom in the line between atoms at indices 7 and 12, and the inserted atom must be 2.53 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3CrNi3O8\n_chemical_formula_sum \"Li3 Cr1 Ni3 O8\"\n_cell_length_a 5.83594517\n_cell_length_b 5.83594517\n_cell_length_c 5.84957653\n_cell_angle_alpha 60.50939455000001\n_cell_angle_beta 60.50939455000001\n_cell_angle_gamma 59.17975227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 3.804775378399097e-17 0.49999999999999983 0.49999999999999994 1.0000\n Li Li2 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.2750009999999999 0.275001 0.199303 1.0000\n O O2 1.0 0.26038399999999995 0.739109 0.22157800000000005 1.0000\n O O3 1.0 0.7684410000000002 0.7684409999999999 0.221883 1.0000\n O O4 1.0 0.739109 0.260384 0.22157800000000005 1.0000\n O O5 1.0 0.260891 0.739616 0.778422 1.0000\n O O6 1.0 0.23155899999999996 0.23155900000000004 0.778117 1.0000\n O O7 1.0 0.739616 0.260891 0.778422 1.0000\n O O8 1.0 0.724999 0.724999 0.800697 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3CrNi3O8Gd\n_chemical_formula_sum \"Li3 Cr1 Ni3 O8 Gd1\"\n_cell_length_a 5.83594517\n_cell_length_b 5.83594517\n_cell_length_c 5.84957653\n_cell_angle_alpha 60.50939455000001\n_cell_angle_beta 60.50939455000001\n_cell_angle_gamma 59.17975227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 3.804775378399097e-17 0.49999999999999983 0.49999999999999994 1.0000\n Li Li2 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n Li Li3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ni Ni3 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.2750009999999999 0.275001 0.199303 1.0000\n O O2 1.0 0.26038399999999995 0.739109 0.22157800000000005 1.0000\n O O3 1.0 0.7684410000000002 0.7684409999999999 0.221883 1.0000\n O O4 1.0 0.739109 0.260384 0.22157800000000005 1.0000\n O O5 1.0 0.260891 0.739616 0.778422 1.0000\n O O6 1.0 0.23155899999999996 0.23155900000000004 0.778117 1.0000\n O O7 1.0 0.739616 0.260891 0.778422 1.0000\n O O8 1.0 0.724999 0.724999 0.800697 1.0000\n Gd Gd1 1.0 0.240203958 0.24020395799999997 0.6629330139999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f05f52b2-1f5a-4a23-b644-d17b0905ccd9", "mp_id": "mp-28295", "action_prompt": "Insert a Np atom in the line between atoms at indices 9 and 4, and the inserted atom must be 2.37 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2I2O6\n_chemical_formula_sum \"Cs2 I2 O6\"\n_cell_length_a 4.66904371\n_cell_length_b 6.601774169999999\n_cell_length_c 6.61473721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99353567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.50426584 0.48584683 0.0 1.0000\n Cs Cs2 1.0 0.49574727 0.98583032 0.49999999999999994 1.0000\n I I1 1.0 0.02144656 0.00296506 0.0 1.0000\n I I2 1.0 0.97850865 0.50293799 0.49999999999999994 1.0000\n O O1 1.0 0.59326471 0.46939585 0.49999999999999994 1.0000\n O O2 1.0 0.01440083 0.6773598700000001 0.28998741 1.0000\n O O3 1.0 0.01440083 0.6773598700000001 0.7100125899999999 1.0000\n O O4 1.0 0.9856843200000001 0.17740597 0.7900283 1.0000\n O O5 1.0 0.40659366 0.9694922700000002 0.0 1.0000\n O O6 1.0 0.9856843200000001 0.17740597 0.2099717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2I2O6Np\n_chemical_formula_sum \"Cs2 I2 O6 Np1\"\n_cell_length_a 4.66904371\n_cell_length_b 6.601774169999999\n_cell_length_c 6.61473721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99353567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.50426584 0.48584683 0.0 1.0000\n Cs Cs2 1.0 0.49574727 0.98583032 0.49999999999999994 1.0000\n I I1 1.0 0.02144656 0.00296506 0.0 1.0000\n I I2 1.0 0.97850865 0.50293799 0.49999999999999994 1.0000\n O O1 1.0 0.59326471 0.46939585 0.49999999999999994 1.0000\n O O2 1.0 0.01440083 0.6773598700000001 0.28998741 1.0000\n O O3 1.0 0.01440083 0.6773598700000001 0.7100125899999999 1.0000\n O O4 1.0 0.9856843200000001 0.17740597 0.7900283 1.0000\n O O5 1.0 0.40659366 0.9694922700000002 0.0 1.0000\n O O6 1.0 0.9856843200000001 0.17740597 0.2099717 1.0000\n Np Np1 1.0 0.7023573615800001 0.38822266336 0.41937213259999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "040e6ff0-43ab-4ed3-83b5-f42c9d46a06c", "mp_id": "mp-1200879", "action_prompt": "Insert a Au atom in the line between atoms at indices 23 and 28, and the inserted atom must be 2.68 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ge26Pt8\n_chemical_formula_sum \"Y6 Ge26 Pt8\"\n_cell_length_a 9.10970153\n_cell_length_b 9.10970153\n_cell_length_c 9.17047569\n_cell_angle_alpha 89.65004786\n_cell_angle_beta 89.65004786\n_cell_angle_gamma 89.92926009000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.00034300000000000015 0.0008459999999999997 0.500472 1.0000\n Y Y2 1.0 0.0008459999999999999 0.0003429999999999999 0.000472 1.0000\n Y Y3 1.0 0.74661 0.498463 0.74886 1.0000\n Y Y4 1.0 0.498463 0.74661 0.24885999999999997 1.0000\n Y Y5 1.0 0.256797 0.501376 0.7504179999999998 1.0000\n Y Y6 1.0 0.501376 0.256797 0.250418 1.0000\n Ge Ge1 1.0 0.4960639999999999 0.007104999999999999 0.753453 1.0000\n Ge Ge2 1.0 0.007105 0.496064 0.253453 1.0000\n Ge Ge3 1.0 0.14751 0.174113 0.7533609999999997 1.0000\n Ge Ge4 1.0 0.174113 0.14751 0.253361 1.0000\n Ge Ge5 1.0 0.846319 0.166505 0.7509 1.0000\n Ge Ge6 1.0 0.166505 0.8463189999999998 0.2509 1.0000\n Ge Ge7 1.0 0.502569 0.681799 0.612149 1.0000\n Ge Ge8 1.0 0.6817989999999999 0.502569 0.11214899999999998 1.0000\n Ge Ge9 1.0 0.004138000000000001 0.387143 0.514621 1.0000\n Ge Ge10 1.0 0.387143 0.004138 0.014621 1.0000\n Ge Ge11 1.0 0.00010200000000000024 0.669915 0.603426 1.0000\n Ge Ge12 1.0 0.669915 0.00010200000000000007 0.103426 1.0000\n Ge Ge13 1.0 0.265417 0.5042979999999999 0.14209 1.0000\n Ge Ge14 1.0 0.504298 0.265417 0.64209 1.0000\n Ge Ge15 1.0 0.0014 0.667426 0.900477 1.0000\n Ge Ge16 1.0 0.667426 0.0013999999999999996 0.400477 1.0000\n Ge Ge17 1.0 0.21993299999999996 0.8802379999999999 0.750788 1.0000\n Ge Ge18 1.0 0.8802379999999999 0.21993299999999996 0.250788 1.0000\n Ge Ge19 1.0 0.9973099999999999 0.385105 0.985791 1.0000\n Ge Ge20 1.0 0.38510499999999986 0.99731 0.485791 1.0000\n Ge Ge21 1.0 0.501678 0.663851 0.913385 1.0000\n Ge Ge22 1.0 0.663851 0.501678 0.413385 1.0000\n Ge Ge23 1.0 0.749601 0.8884889999999999 0.75121 1.0000\n Ge Ge24 1.0 0.888489 0.7496009999999997 0.25121 1.0000\n Ge Ge25 1.0 0.352266 0.496817 0.420751 1.0000\n Ge Ge26 1.0 0.49681699999999995 0.352266 0.920751 1.0000\n Pt Pt1 1.0 0.75048 0.250908 0.002039 1.0000\n Pt Pt2 1.0 0.250908 0.7504799999999999 0.502039 1.0000\n Pt Pt3 1.0 0.750528 0.25187199999999993 0.501005 1.0000\n Pt Pt4 1.0 0.25187199999999993 0.750528 0.001005 1.0000\n Pt Pt5 1.0 0.754023 0.756375 0.500069 1.0000\n Pt Pt6 1.0 0.756375 0.754023 6.9e-05 1.0000\n Pt Pt7 1.0 0.252171 0.248097 0.505135 1.0000\n Pt Pt8 1.0 0.24809699999999998 0.252171 0.005134999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ge26Pt8Au\n_chemical_formula_sum \"Y6 Ge26 Pt8 Au1\"\n_cell_length_a 9.10970153\n_cell_length_b 9.10970153\n_cell_length_c 9.17047569\n_cell_angle_alpha 89.65004786\n_cell_angle_beta 89.65004786\n_cell_angle_gamma 89.92926009000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.00034300000000000015 0.0008459999999999997 0.500472 1.0000\n Y Y2 1.0 0.0008459999999999999 0.0003429999999999999 0.000472 1.0000\n Y Y3 1.0 0.74661 0.498463 0.74886 1.0000\n Y Y4 1.0 0.498463 0.74661 0.24885999999999997 1.0000\n Y Y5 1.0 0.256797 0.501376 0.7504179999999998 1.0000\n Y Y6 1.0 0.501376 0.256797 0.250418 1.0000\n Ge Ge1 1.0 0.4960639999999999 0.007104999999999999 0.753453 1.0000\n Ge Ge2 1.0 0.007105 0.496064 0.253453 1.0000\n Ge Ge3 1.0 0.14751 0.174113 0.7533609999999997 1.0000\n Ge Ge4 1.0 0.174113 0.14751 0.253361 1.0000\n Ge Ge5 1.0 0.846319 0.166505 0.7509 1.0000\n Ge Ge6 1.0 0.166505 0.8463189999999998 0.2509 1.0000\n Ge Ge7 1.0 0.502569 0.681799 0.612149 1.0000\n Ge Ge8 1.0 0.6817989999999999 0.502569 0.11214899999999998 1.0000\n Ge Ge9 1.0 0.004138000000000001 0.387143 0.514621 1.0000\n Ge Ge10 1.0 0.387143 0.004138 0.014621 1.0000\n Ge Ge11 1.0 0.00010200000000000024 0.669915 0.603426 1.0000\n Ge Ge12 1.0 0.669915 0.00010200000000000007 0.103426 1.0000\n Ge Ge13 1.0 0.265417 0.5042979999999999 0.14209 1.0000\n Ge Ge14 1.0 0.504298 0.265417 0.64209 1.0000\n Ge Ge15 1.0 0.0014 0.667426 0.900477 1.0000\n Ge Ge16 1.0 0.667426 0.0013999999999999996 0.400477 1.0000\n Ge Ge17 1.0 0.21993299999999996 0.8802379999999999 0.750788 1.0000\n Ge Ge18 1.0 0.8802379999999999 0.21993299999999996 0.250788 1.0000\n Ge Ge19 1.0 0.9973099999999999 0.385105 0.985791 1.0000\n Ge Ge20 1.0 0.38510499999999986 0.99731 0.485791 1.0000\n Ge Ge21 1.0 0.501678 0.663851 0.913385 1.0000\n Ge Ge22 1.0 0.663851 0.501678 0.413385 1.0000\n Ge Ge23 1.0 0.749601 0.8884889999999999 0.75121 1.0000\n Ge Ge24 1.0 0.888489 0.7496009999999997 0.25121 1.0000\n Ge Ge25 1.0 0.352266 0.496817 0.420751 1.0000\n Ge Ge26 1.0 0.49681699999999995 0.352266 0.920751 1.0000\n Pt Pt1 1.0 0.75048 0.250908 0.002039 1.0000\n Pt Pt2 1.0 0.250908 0.7504799999999999 0.502039 1.0000\n Pt Pt3 1.0 0.750528 0.25187199999999993 0.501005 1.0000\n Pt Pt4 1.0 0.25187199999999993 0.750528 0.001005 1.0000\n Pt Pt5 1.0 0.754023 0.756375 0.500069 1.0000\n Pt Pt6 1.0 0.756375 0.754023 6.9e-05 1.0000\n Pt Pt7 1.0 0.252171 0.248097 0.505135 1.0000\n Pt Pt8 1.0 0.24809699999999998 0.252171 0.005134999999999999 1.0000\n Au Au1 1.0 0.8350375979999999 0.45125337599999993 0.42393401199999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7d73700-94eb-47d1-af18-2c32e7f18411", "mp_id": "mp-1026800", "action_prompt": "Insert a Mo atom in the line between atoms at indices 5 and 4, and the inserted atom must be 0.61 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14SiC\n_chemical_formula_sum \"Mg14 Si1 C1\"\n_cell_length_a 6.37468633\n_cell_length_b 7.79018563\n_cell_length_c 8.47410854\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.66366127\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27751729 0.38875815 0.6250000000000003 1.0000\n Mg Mg2 1.0 0.32106846999999994 0.9105337399999999 0.6250000000000003 1.0000\n Mg Mg3 1.0 0.7856721400000002 0.3670974000000001 0.125 1.0000\n Mg Mg4 1.0 0.8023410099999999 0.44322769999999995 0.6250000000000003 1.0000\n Mg Mg5 1.0 0.7856721400000002 0.9185737399999999 0.125 1.0000\n Mg Mg6 1.0 0.80234101 0.8591123099999999 0.6250000000000003 1.0000\n Mg Mg7 1.0 0.25213622 0.06500316 0.30925025000000017 1.0000\n Mg Mg8 1.0 0.25213622 0.06500316 0.9407497500000004 1.0000\n Mg Mg9 1.0 0.25213622 0.68713406 0.30925025000000017 1.0000\n Mg Mg10 1.0 0.25213622 0.68713406 0.9407497500000004 1.0000\n Mg Mg11 1.0 0.8067161900000004 0.15335859 0.39917761 1.0000\n Mg Mg12 1.0 0.8067161900000004 0.15335859 0.8508223900000002 1.0000\n Mg Mg13 1.0 0.69045679 0.5952289 0.33043424000000005 1.0000\n Mg Mg14 1.0 0.69045679 0.5952289 0.9195657600000003 1.0000\n Si Si1 1.0 0.22140556000000003 0.36070227999999993 0.125 1.0000\n C C1 1.0 0.0010915200000000261 0.75054526 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14SiCMo\n_chemical_formula_sum \"Mg14 Si1 C1 Mo1\"\n_cell_length_a 6.37468633\n_cell_length_b 7.79018563\n_cell_length_c 8.47410854\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 127.66366127\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.27751729 0.38875815 0.6250000000000003 1.0000\n Mg Mg2 1.0 0.32106846999999994 0.9105337399999999 0.6250000000000003 1.0000\n Mg Mg3 1.0 0.7856721400000002 0.3670974000000001 0.125 1.0000\n Mg Mg4 1.0 0.8023410099999999 0.44322769999999995 0.6250000000000003 1.0000\n Mg Mg5 1.0 0.7856721400000002 0.9185737399999999 0.125 1.0000\n Mg Mg6 1.0 0.80234101 0.8591123099999999 0.6250000000000003 1.0000\n Mg Mg7 1.0 0.25213622 0.06500316 0.30925025000000017 1.0000\n Mg Mg8 1.0 0.25213622 0.06500316 0.9407497500000004 1.0000\n Mg Mg9 1.0 0.25213622 0.68713406 0.30925025000000017 1.0000\n Mg Mg10 1.0 0.25213622 0.68713406 0.9407497500000004 1.0000\n Mg Mg11 1.0 0.8067161900000004 0.15335859 0.39917761 1.0000\n Mg Mg12 1.0 0.8067161900000004 0.15335859 0.8508223900000002 1.0000\n Mg Mg13 1.0 0.69045679 0.5952289 0.33043424000000005 1.0000\n Mg Mg14 1.0 0.69045679 0.5952289 0.9195657600000003 1.0000\n Si Si1 1.0 0.22140556000000003 0.36070227999999993 0.125 1.0000\n C C1 1.0 0.0010915200000000261 0.75054526 0.125 1.0000\n Mo Mo1 1.0 0.7999406927200001 0.86767475592 0.5530000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adb90856-0c6f-458e-8202-f09663d52730", "mp_id": "mp-756068", "action_prompt": "Insert a Pm atom in the line between atoms at indices 22 and 5, and the inserted atom must be 2.84 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4O4F12\n_chemical_formula_sum \"Li4 V4 O4 F12\"\n_cell_length_a 5.144357\n_cell_length_b 6.033028\n_cell_length_c 9.903223\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.570302 0.829921 0.13138 1.0000\n Li Li2 1.0 0.9296979999999999 0.17007899999999998 0.6313799999999999 1.0000\n Li Li3 1.0 0.070302 0.6700789999999998 0.8686199999999998 1.0000\n Li Li4 1.0 0.429698 0.32992099999999996 0.36862 1.0000\n V V1 1.0 0.690844 0.632983 0.5939149999999999 1.0000\n V V2 1.0 0.809156 0.3670169999999999 0.093915 1.0000\n V V3 1.0 0.190844 0.8670169999999998 0.406085 1.0000\n V V4 1.0 0.309156 0.13298299999999996 0.9060849999999999 1.0000\n O O1 1.0 0.62903 0.161542 0.022442 1.0000\n O O2 1.0 0.8709699999999999 0.838458 0.522442 1.0000\n O O3 1.0 0.12903 0.3384579999999999 0.977558 1.0000\n O O4 1.0 0.37097 0.661542 0.477558 1.0000\n F F1 1.0 0.50304 0.730966 0.7400939999999999 1.0000\n F F2 1.0 0.551608 0.49255099999999996 0.21206599999999998 1.0000\n F F3 1.0 0.712669 0.353232 0.507471 1.0000\n F F4 1.0 0.787331 0.646768 0.007470999999999999 1.0000\n F F5 1.0 0.948392 0.5074489999999999 0.712066 1.0000\n F F6 1.0 0.9969600000000001 0.269034 0.240094 1.0000\n F F7 1.0 0.0030399999999999997 0.7690339999999999 0.259906 1.0000\n F F8 1.0 0.051607999999999994 0.007448999999999998 0.787934 1.0000\n F F9 1.0 0.212669 0.14676799999999998 0.492529 1.0000\n F F10 1.0 0.287331 0.8532319999999997 0.992529 1.0000\n F F11 1.0 0.44839199999999996 0.992551 0.28793399999999997 1.0000\n F F12 1.0 0.49696 0.23096599999999995 0.759906 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4O4F12Pm\n_chemical_formula_sum \"Li4 V4 O4 F12 Pm1\"\n_cell_length_a 5.144357\n_cell_length_b 6.033028\n_cell_length_c 9.903223\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.570302 0.829921 0.13138 1.0000\n Li Li2 1.0 0.9296979999999999 0.17007899999999998 0.6313799999999999 1.0000\n Li Li3 1.0 0.070302 0.6700789999999998 0.8686199999999998 1.0000\n Li Li4 1.0 0.429698 0.32992099999999996 0.36862 1.0000\n V V1 1.0 0.690844 0.632983 0.5939149999999999 1.0000\n V V2 1.0 0.809156 0.3670169999999999 0.093915 1.0000\n V V3 1.0 0.190844 0.8670169999999998 0.406085 1.0000\n V V4 1.0 0.309156 0.13298299999999996 0.9060849999999999 1.0000\n O O1 1.0 0.62903 0.161542 0.022442 1.0000\n O O2 1.0 0.8709699999999999 0.838458 0.522442 1.0000\n O O3 1.0 0.12903 0.3384579999999999 0.977558 1.0000\n O O4 1.0 0.37097 0.661542 0.477558 1.0000\n F F1 1.0 0.50304 0.730966 0.7400939999999999 1.0000\n F F2 1.0 0.551608 0.49255099999999996 0.21206599999999998 1.0000\n F F3 1.0 0.712669 0.353232 0.507471 1.0000\n F F4 1.0 0.787331 0.646768 0.007470999999999999 1.0000\n F F5 1.0 0.948392 0.5074489999999999 0.712066 1.0000\n F F6 1.0 0.9969600000000001 0.269034 0.240094 1.0000\n F F7 1.0 0.0030399999999999997 0.7690339999999999 0.259906 1.0000\n F F8 1.0 0.051607999999999994 0.007448999999999998 0.787934 1.0000\n F F9 1.0 0.212669 0.14676799999999998 0.492529 1.0000\n F F10 1.0 0.287331 0.8532319999999997 0.992529 1.0000\n F F11 1.0 0.44839199999999996 0.992551 0.28793399999999997 1.0000\n F F12 1.0 0.49696 0.23096599999999995 0.759906 1.0000\n Pm Pm1 1.0 0.669901096 0.608473124 0.16880633399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef5eb6ff-ca82-4912-b904-1d593838309b", "mp_id": "mp-600154", "action_prompt": "Insert a Ag atom in the line between atoms at indices 27 and 12, and the inserted atom must be 10.00 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cu2H16C8O24\n_chemical_formula_sum \"K4 Cu2 H16 C8 O24\"\n_cell_length_a 14.876185\n_cell_length_b 3.89234\n_cell_length_c 11.41313892\n_cell_angle_alpha 73.48774049999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.368782 0.2666609999999999 0.51324 1.0000\n K K2 1.0 0.6312179999999997 0.7333389999999997 0.4867600000000001 1.0000\n K K3 1.0 0.131218 0.266661 0.013240000000000002 1.0000\n K K4 1.0 0.868782 0.733339 0.98676 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n H H1 1.0 0.125395 0.02512199999999983 0.7623620000000002 1.0000\n H H2 1.0 0.3111169999999999 0.876405 0.021714000000000004 1.0000\n H H3 1.0 0.72827 0.014925999999999955 0.701948 1.0000\n H H4 1.0 0.22827 0.985074 0.798052 1.0000\n H H5 1.0 0.7717299999999997 0.014925999999999955 0.20194800000000004 1.0000\n H H6 1.0 0.188883 0.8764049999999999 0.521714 1.0000\n H H7 1.0 0.688883 0.12359499999999997 0.978286 1.0000\n H H8 1.0 0.7142729999999997 0.32566499999999987 0.845788 1.0000\n H H9 1.0 0.625395 0.9748779999999998 0.7376380000000001 1.0000\n H H10 1.0 0.27173 0.9850740000000001 0.298052 1.0000\n H H11 1.0 0.21427299999999996 0.674335 0.654212 1.0000\n H H12 1.0 0.874605 0.974878 0.23763800000000004 1.0000\n H H13 1.0 0.811117 0.12359499999999997 0.47828600000000004 1.0000\n H H14 1.0 0.374605 0.025122 0.262362 1.0000\n H H15 1.0 0.785727 0.32566500000000004 0.345788 1.0000\n H H16 1.0 0.285727 0.674335 0.15421200000000002 1.0000\n C C1 1.0 0.598113 0.704401 0.174078 1.0000\n C C2 1.0 0.974778 0.4410619999999999 0.7447490000000002 1.0000\n C C3 1.0 0.474778 0.5589379999999998 0.7552510000000001 1.0000\n C C4 1.0 0.098113 0.295599 0.325922 1.0000\n C C5 1.0 0.401887 0.29559899999999983 0.8259220000000002 1.0000\n C C6 1.0 0.025222 0.5589379999999998 0.255251 1.0000\n C C7 1.0 0.525222 0.44106199999999995 0.24474900000000002 1.0000\n C C8 1.0 0.901887 0.7044009999999998 0.6740780000000001 1.0000\n O O1 1.0 0.528858 0.67614 0.824391 1.0000\n O O2 1.0 0.154698 0.170043 0.268938 1.0000\n O O3 1.0 0.845302 0.8299569999999998 0.7310620000000002 1.0000\n O O4 1.0 0.906468 0.778803 0.556127 1.0000\n O O5 1.0 0.978541 0.35627799999999993 0.8581590000000001 1.0000\n O O6 1.0 0.329574 0.8563160000000001 0.310226 1.0000\n O O7 1.0 0.76302 0.270905 0.429694 1.0000\n O O8 1.0 0.478541 0.643722 0.641841 1.0000\n O O9 1.0 0.8295739999999998 0.14368399999999998 0.189774 1.0000\n O O10 1.0 0.471142 0.3238599999999999 0.17560900000000002 1.0000\n O O11 1.0 0.670426 0.14368399999999998 0.689774 1.0000\n O O12 1.0 0.021459 0.643722 0.14184100000000002 1.0000\n O O13 1.0 0.2369799999999999 0.7290949999999999 0.5703060000000001 1.0000\n O O14 1.0 0.1704259999999999 0.856316 0.810226 1.0000\n O O15 1.0 0.26302 0.7290949999999999 0.070306 1.0000\n O O16 1.0 0.093532 0.22119699999999995 0.4438730000000001 1.0000\n O O17 1.0 0.345302 0.17004300000000003 0.768938 1.0000\n O O18 1.0 0.7369799999999996 0.2709049999999999 0.9296940000000001 1.0000\n O O19 1.0 0.028858 0.3238599999999999 0.675609 1.0000\n O O20 1.0 0.593532 0.778803 0.05612700000000002 1.0000\n O O21 1.0 0.6546979999999998 0.829957 0.231062 1.0000\n O O22 1.0 0.971142 0.6761399999999999 0.324391 1.0000\n O O23 1.0 0.521459 0.35627800000000004 0.358159 1.0000\n O O24 1.0 0.406468 0.22119699999999995 0.9438730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cu2H16C8O24Ag\n_chemical_formula_sum \"K4 Cu2 H16 C8 O24 Ag1\"\n_cell_length_a 14.876185\n_cell_length_b 3.89234\n_cell_length_c 11.41313892\n_cell_angle_alpha 73.48774049999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.368782 0.2666609999999999 0.51324 1.0000\n K K2 1.0 0.6312179999999997 0.7333389999999997 0.4867600000000001 1.0000\n K K3 1.0 0.131218 0.266661 0.013240000000000002 1.0000\n K K4 1.0 0.868782 0.733339 0.98676 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n H H1 1.0 0.125395 0.02512199999999983 0.7623620000000002 1.0000\n H H2 1.0 0.3111169999999999 0.876405 0.021714000000000004 1.0000\n H H3 1.0 0.72827 0.014925999999999955 0.701948 1.0000\n H H4 1.0 0.22827 0.985074 0.798052 1.0000\n H H5 1.0 0.7717299999999997 0.014925999999999955 0.20194800000000004 1.0000\n H H6 1.0 0.188883 0.8764049999999999 0.521714 1.0000\n H H7 1.0 0.688883 0.12359499999999997 0.978286 1.0000\n H H8 1.0 0.7142729999999997 0.32566499999999987 0.845788 1.0000\n H H9 1.0 0.625395 0.9748779999999998 0.7376380000000001 1.0000\n H H10 1.0 0.27173 0.9850740000000001 0.298052 1.0000\n H H11 1.0 0.21427299999999996 0.674335 0.654212 1.0000\n H H12 1.0 0.874605 0.974878 0.23763800000000004 1.0000\n H H13 1.0 0.811117 0.12359499999999997 0.47828600000000004 1.0000\n H H14 1.0 0.374605 0.025122 0.262362 1.0000\n H H15 1.0 0.785727 0.32566500000000004 0.345788 1.0000\n H H16 1.0 0.285727 0.674335 0.15421200000000002 1.0000\n C C1 1.0 0.598113 0.704401 0.174078 1.0000\n C C2 1.0 0.974778 0.4410619999999999 0.7447490000000002 1.0000\n C C3 1.0 0.474778 0.5589379999999998 0.7552510000000001 1.0000\n C C4 1.0 0.098113 0.295599 0.325922 1.0000\n C C5 1.0 0.401887 0.29559899999999983 0.8259220000000002 1.0000\n C C6 1.0 0.025222 0.5589379999999998 0.255251 1.0000\n C C7 1.0 0.525222 0.44106199999999995 0.24474900000000002 1.0000\n C C8 1.0 0.901887 0.7044009999999998 0.6740780000000001 1.0000\n O O1 1.0 0.528858 0.67614 0.824391 1.0000\n O O2 1.0 0.154698 0.170043 0.268938 1.0000\n O O3 1.0 0.845302 0.8299569999999998 0.7310620000000002 1.0000\n O O4 1.0 0.906468 0.778803 0.556127 1.0000\n O O5 1.0 0.978541 0.35627799999999993 0.8581590000000001 1.0000\n O O6 1.0 0.329574 0.8563160000000001 0.310226 1.0000\n O O7 1.0 0.76302 0.270905 0.429694 1.0000\n O O8 1.0 0.478541 0.643722 0.641841 1.0000\n O O9 1.0 0.8295739999999998 0.14368399999999998 0.189774 1.0000\n O O10 1.0 0.471142 0.3238599999999999 0.17560900000000002 1.0000\n O O11 1.0 0.670426 0.14368399999999998 0.689774 1.0000\n O O12 1.0 0.021459 0.643722 0.14184100000000002 1.0000\n O O13 1.0 0.2369799999999999 0.7290949999999999 0.5703060000000001 1.0000\n O O14 1.0 0.1704259999999999 0.856316 0.810226 1.0000\n O O15 1.0 0.26302 0.7290949999999999 0.070306 1.0000\n O O16 1.0 0.093532 0.22119699999999995 0.4438730000000001 1.0000\n O O17 1.0 0.345302 0.17004300000000003 0.768938 1.0000\n O O18 1.0 0.7369799999999996 0.2709049999999999 0.9296940000000001 1.0000\n O O19 1.0 0.028858 0.3238599999999999 0.675609 1.0000\n O O20 1.0 0.593532 0.778803 0.05612700000000002 1.0000\n O O21 1.0 0.6546979999999998 0.829957 0.231062 1.0000\n O O22 1.0 0.971142 0.6761399999999999 0.324391 1.0000\n O O23 1.0 0.521459 0.35627800000000004 0.358159 1.0000\n O O24 1.0 0.406468 0.22119699999999995 0.9438730000000001 1.0000\n Ag Ag1 1.0 0.548850529 0.21545237299999997 0.8257256150000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccb22568-2554-4c2f-bc54-a4e572491ffb", "mp_id": "mp-1022597", "action_prompt": "Insert a As atom in the line between atoms at indices 9 and 7, and the inserted atom must be 2.56 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mg12Zn2\n_chemical_formula_sum \"Li2 Mg12 Zn2\"\n_cell_length_a 5.039699\n_cell_length_b 6.281844\n_cell_length_c 10.75027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.49999999999999994 0.832941 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.332941 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.248567 0.083873 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.751433 0.083873 1.0000\n Mg Mg3 1.0 0.0 0.24858200000000003 0.91372 1.0000\n Mg Mg4 1.0 0.0 0.751418 0.91372 1.0000\n Mg Mg5 1.0 0.0 0.49999999999999994 0.169529 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.668653 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.7485670000000001 0.583873 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.251433 0.583873 1.0000\n Mg Mg9 1.0 0.0 0.748582 0.41372 1.0000\n Mg Mg10 1.0 0.0 0.25141800000000003 0.41372 1.0000\n Mg Mg11 1.0 0.0 0.0 0.669529 1.0000\n Mg Mg12 1.0 0.0 0.0 0.168653 1.0000\n Zn Zn1 1.0 0.49999999999999994 0.49999999999999994 0.333695 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.0 0.8336949999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12Zn2As\n_chemical_formula_sum \"Li2 Mg12 Zn2 As1\"\n_cell_length_a 5.039699\n_cell_length_b 6.281844\n_cell_length_c 10.75027\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.49999999999999994 0.832941 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.332941 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.248567 0.083873 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.751433 0.083873 1.0000\n Mg Mg3 1.0 0.0 0.24858200000000003 0.91372 1.0000\n Mg Mg4 1.0 0.0 0.751418 0.91372 1.0000\n Mg Mg5 1.0 0.0 0.49999999999999994 0.169529 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.668653 1.0000\n Mg Mg7 1.0 0.49999999999999994 0.7485670000000001 0.583873 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.251433 0.583873 1.0000\n Mg Mg9 1.0 0.0 0.748582 0.41372 1.0000\n Mg Mg10 1.0 0.0 0.25141800000000003 0.41372 1.0000\n Mg Mg11 1.0 0.0 0.0 0.669529 1.0000\n Mg Mg12 1.0 0.0 0.0 0.168653 1.0000\n Zn Zn1 1.0 0.49999999999999994 0.49999999999999994 0.333695 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.0 0.8336949999999999 1.0000\n As As1 1.0 0.08799999999999998 0.456252208 0.65373172 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcd8e9fa-0965-4eaa-841c-ddd54ffc484d", "mp_id": "mp-1180177", "action_prompt": "Insert a Mt atom in the line between atoms at indices 13 and 1, and the inserted atom must be 4.82 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4N4Cl12\n_chemical_formula_sum \"Mn4 N4 Cl12\"\n_cell_length_a 6.64319472\n_cell_length_b 6.64319472\n_cell_length_c 9.495138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.34296178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 5.849264924433899e-17 0.49999999999999983 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn4 1.0 5.849264924433899e-17 0.49999999999999983 0.0 1.0000\n N N1 1.0 0.9861590000000001 0.013840999999999994 0.25 1.0000\n N N2 1.0 0.013841000000000003 0.986159 0.75 1.0000\n N N3 1.0 0.4860820000000002 0.5139179999999999 0.25 1.0000\n N N4 1.0 0.513917 0.486082 0.75 1.0000\n Cl Cl1 1.0 0.5198740000000001 0.017171999999999993 0.25 1.0000\n Cl Cl2 1.0 0.017172000000000003 0.519874 0.75 1.0000\n Cl Cl3 1.0 0.48012600000000005 0.9828279999999998 0.75 1.0000\n Cl Cl4 1.0 0.9828280000000004 0.480126 0.25 1.0000\n Cl Cl5 1.0 0.704213 0.7042129999999998 0.49999999999999994 1.0000\n Cl Cl6 1.0 0.704213 0.7042129999999998 0.0 1.0000\n Cl Cl7 1.0 0.295787 0.295787 0.49999999999999994 1.0000\n Cl Cl8 1.0 0.295787 0.295787 0.0 1.0000\n Cl Cl9 1.0 0.791939 0.20806099999999997 0.518072 1.0000\n Cl Cl10 1.0 0.20806100000000005 0.791939 0.481928 1.0000\n Cl Cl11 1.0 0.791939 0.20806099999999997 0.9819280000000001 1.0000\n Cl Cl12 1.0 0.20806100000000005 0.791939 0.018072 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4N4Cl12Mt\n_chemical_formula_sum \"Mn4 N4 Cl12 Mt1\"\n_cell_length_a 6.64319472\n_cell_length_b 6.64319472\n_cell_length_c 9.495138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.34296178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 5.849264924433899e-17 0.49999999999999983 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn4 1.0 5.849264924433899e-17 0.49999999999999983 0.0 1.0000\n N N1 1.0 0.9861590000000001 0.013840999999999994 0.25 1.0000\n N N2 1.0 0.013841000000000003 0.986159 0.75 1.0000\n N N3 1.0 0.4860820000000002 0.5139179999999999 0.25 1.0000\n N N4 1.0 0.513917 0.486082 0.75 1.0000\n Cl Cl1 1.0 0.5198740000000001 0.017171999999999993 0.25 1.0000\n Cl Cl2 1.0 0.017172000000000003 0.519874 0.75 1.0000\n Cl Cl3 1.0 0.48012600000000005 0.9828279999999998 0.75 1.0000\n Cl Cl4 1.0 0.9828280000000004 0.480126 0.25 1.0000\n Cl Cl5 1.0 0.704213 0.7042129999999998 0.49999999999999994 1.0000\n Cl Cl6 1.0 0.704213 0.7042129999999998 0.0 1.0000\n Cl Cl7 1.0 0.295787 0.295787 0.49999999999999994 1.0000\n Cl Cl8 1.0 0.295787 0.295787 0.0 1.0000\n Cl Cl9 1.0 0.791939 0.20806099999999997 0.518072 1.0000\n Cl Cl10 1.0 0.20806100000000005 0.791939 0.481928 1.0000\n Cl Cl11 1.0 0.791939 0.20806099999999997 0.9819280000000001 1.0000\n Cl Cl12 1.0 0.20806100000000005 0.791939 0.018072 1.0000\n Mt Mt1 1.0 0.20492598300000003 0.5594259829999998 0.3544999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6b66002e-6184-4c36-9e98-a479ec47bd45", "mp_id": "mp-1175386", "action_prompt": "Insert a H atom in the line between atoms at indices 27 and 20, and the inserted atom must be 5.76 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.044997\n_cell_length_b 6.58957371\n_cell_length_c 8.8970701\n_cell_angle_alpha 97.82224007\n_cell_angle_beta 96.29207072000001\n_cell_angle_gamma 97.54886918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7435399999999999 0.93649 0.060801 1.0000\n Li Li2 1.0 0.7452279999999999 0.437474 0.566023 1.0000\n Li Li3 1.0 0.257976 0.809197 0.1829909999999999 1.0000\n Li Li4 1.0 0.25038299999999986 0.31243299999999996 0.6903279999999997 1.0000\n Li Li5 1.0 0.749617 0.687567 0.30967199999999984 1.0000\n Li Li6 1.0 0.742024 0.190803 0.817009 1.0000\n Li Li7 1.0 0.25645999999999997 0.06351 0.939199 1.0000\n Li Li8 1.0 0.254772 0.562526 0.43397699999999984 1.0000\n Li Li9 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0024969999999999415 0.6242620000000001 0.8795139999999997 1.0000\n Mn Mn2 1.0 0.997503 0.375738 0.12048599999999998 1.0000\n Co Co1 1.0 0.005207000000000001 0.129625 0.374176 1.0000\n Co Co2 1.0 0.4999999999999998 3.399094718299129e-17 0.4999999999999998 1.0000\n Co Co3 1.0 0.9947929999999998 0.870375 0.6258239999999999 1.0000\n Co Co4 1.0 0.49946499999999994 0.25756599999999996 0.24236799999999997 1.0000\n Co Co5 1.0 0.500535 0.742434 0.757632 1.0000\n O O1 1.0 0.8796549999999997 0.885483 0.8426729999999997 1.0000\n O O2 1.0 0.8798609999999999 0.40210300000000004 0.32451 1.0000\n O O3 1.0 0.35461199999999987 0.772736 0.958881 1.0000\n O O4 1.0 0.359856 0.270105 0.462972 1.0000\n O O5 1.0 0.8955399999999999 0.6391880000000002 0.08306299999999996 1.0000\n O O6 1.0 0.860539 0.14223499999999997 0.5852769999999997 1.0000\n O O7 1.0 0.36618299999999987 0.010029999999999938 0.7127389999999997 1.0000\n O O8 1.0 0.3609769999999999 0.507719 0.215414 1.0000\n O O9 1.0 0.633817 0.98997 0.28726099999999993 1.0000\n O O10 1.0 0.6390229999999998 0.492281 0.7845859999999999 1.0000\n O O11 1.0 0.13946099999999995 0.857765 0.4147229999999999 1.0000\n O O12 1.0 0.10446000000000001 0.3608120000000001 0.916937 1.0000\n O O13 1.0 0.640144 0.729895 0.537028 1.0000\n O O14 1.0 0.645388 0.22726400000000005 0.041119 1.0000\n O O15 1.0 0.120345 0.114517 0.157327 1.0000\n O O16 1.0 0.12013899999999995 0.5978969999999999 0.67549 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16H\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 H1\"\n_cell_length_a 5.044997\n_cell_length_b 6.58957371\n_cell_length_c 8.8970701\n_cell_angle_alpha 97.82224007\n_cell_angle_beta 96.29207072000001\n_cell_angle_gamma 97.54886918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7435399999999999 0.93649 0.060801 1.0000\n Li Li2 1.0 0.7452279999999999 0.437474 0.566023 1.0000\n Li Li3 1.0 0.257976 0.809197 0.1829909999999999 1.0000\n Li Li4 1.0 0.25038299999999986 0.31243299999999996 0.6903279999999997 1.0000\n Li Li5 1.0 0.749617 0.687567 0.30967199999999984 1.0000\n Li Li6 1.0 0.742024 0.190803 0.817009 1.0000\n Li Li7 1.0 0.25645999999999997 0.06351 0.939199 1.0000\n Li Li8 1.0 0.254772 0.562526 0.43397699999999984 1.0000\n Li Li9 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 0.0024969999999999415 0.6242620000000001 0.8795139999999997 1.0000\n Mn Mn2 1.0 0.997503 0.375738 0.12048599999999998 1.0000\n Co Co1 1.0 0.005207000000000001 0.129625 0.374176 1.0000\n Co Co2 1.0 0.4999999999999998 3.399094718299129e-17 0.4999999999999998 1.0000\n Co Co3 1.0 0.9947929999999998 0.870375 0.6258239999999999 1.0000\n Co Co4 1.0 0.49946499999999994 0.25756599999999996 0.24236799999999997 1.0000\n Co Co5 1.0 0.500535 0.742434 0.757632 1.0000\n O O1 1.0 0.8796549999999997 0.885483 0.8426729999999997 1.0000\n O O2 1.0 0.8798609999999999 0.40210300000000004 0.32451 1.0000\n O O3 1.0 0.35461199999999987 0.772736 0.958881 1.0000\n O O4 1.0 0.359856 0.270105 0.462972 1.0000\n O O5 1.0 0.8955399999999999 0.6391880000000002 0.08306299999999996 1.0000\n O O6 1.0 0.860539 0.14223499999999997 0.5852769999999997 1.0000\n O O7 1.0 0.36618299999999987 0.010029999999999938 0.7127389999999997 1.0000\n O O8 1.0 0.3609769999999999 0.507719 0.215414 1.0000\n O O9 1.0 0.633817 0.98997 0.28726099999999993 1.0000\n O O10 1.0 0.6390229999999998 0.492281 0.7845859999999999 1.0000\n O O11 1.0 0.13946099999999995 0.857765 0.4147229999999999 1.0000\n O O12 1.0 0.10446000000000001 0.3608120000000001 0.916937 1.0000\n O O13 1.0 0.640144 0.729895 0.537028 1.0000\n O O14 1.0 0.645388 0.22726400000000005 0.041119 1.0000\n O O15 1.0 0.120345 0.114517 0.157327 1.0000\n O O16 1.0 0.12013899999999995 0.5978969999999999 0.67549 1.0000\n H H1 1.0 0.6060047199999999 0.5373023840000002 0.388260884 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0093ab97-9064-4ea0-80cc-f2b2728070c7", "mp_id": "mp-18973", "action_prompt": "Insert a Ra atom in the line between atoms at indices 18 and 8, and the inserted atom must be 2.16 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4Se8O20\n_chemical_formula_sum \"Co4 Se8 O20\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4Se8O20Ra\n_chemical_formula_sum \"Co4 Se8 O20 Ra1\"\n_cell_length_a 6.03250795\n_cell_length_b 6.854543640000001\n_cell_length_c 10.32688205\n_cell_angle_alpha 90.00041396\n_cell_angle_beta 89.99939194000001\n_cell_angle_gamma 89.99181073\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.75000761 0.99999825 0.06243308 1.0000\n Co Co2 1.0 0.25001691 0.4999850799999999 0.43743851 1.0000\n Co Co3 1.0 0.24999765000000002 0.9999976199999998 0.9375398200000001 1.0000\n Co Co4 1.0 0.74999626 0.50001299 0.56252288 1.0000\n Se Se1 1.0 0.46815023 0.63289579 0.15391005 1.0000\n Se Se2 1.0 0.96818993 0.8670389499999999 0.34615719 1.0000\n Se Se3 1.0 0.53178682 0.13296499 0.34614416 1.0000\n Se Se4 1.0 0.03183448 0.36711051 0.15391155 1.0000\n Se Se5 1.0 0.96816077 0.63290443 0.84610891 1.0000\n Se Se6 1.0 0.46815729000000006 0.86704188 0.65388399 1.0000\n Se Se7 1.0 0.03182783 0.13293716 0.65389357 1.0000\n Se Se8 1.0 0.53183293 0.36707885 0.8460966400000001 1.0000\n O O1 1.0 0.7500121000000001 0.9999950899999999 0.43406224 1.0000\n O O2 1.0 0.24999635 0.50001477 0.06603752 1.0000\n O O3 1.0 0.24997450000000002 0.9999925 0.56598058 1.0000\n O O4 1.0 0.75000651 0.50001157 0.9340241500000002 1.0000\n O O5 1.0 0.0509285 0.15716463999999997 0.06643771 1.0000\n O O6 1.0 0.55106149 0.34314881 0.43365096999999997 1.0000\n O O7 1.0 0.9489535800000001 0.6568406299999998 0.4336663 1.0000\n O O8 1.0 0.44906629000000003 0.8428533499999996 0.06642899 1.0000\n O O9 1.0 0.94882476 0.8430180899999997 0.93348841 1.0000\n O O10 1.0 0.44906841000000003 0.65692492 0.5663771 1.0000\n O O11 1.0 0.05091256 0.3430506699999999 0.56638905 1.0000\n O O12 1.0 0.55118719 0.15700052 0.9334838400000001 1.0000\n O O13 1.0 0.66653772 0.19346981999999993 0.20913967 1.0000\n O O14 1.0 0.16666822999999997 0.30631982 0.2908472 1.0000\n O O15 1.0 0.33332657 0.6937026199999998 0.2908401 1.0000\n O O16 1.0 0.83347911 0.80650857 0.20914249 1.0000\n O O17 1.0 0.33336539 0.80634047 0.7908511 1.0000\n O O18 1.0 0.83344633 0.6935623999999997 0.7091280200000001 1.0000\n O O19 1.0 0.66659291 0.30647361 0.70912347 1.0000\n O O20 1.0 0.16663278999999998 0.19363962999999995 0.79085976 1.0000\n Ra Ra1 1.0 0.9586724181400001 0.6447289127999999 0.64236226066 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10be26f5-0b37-4598-a27a-d3bbeb90472a", "mp_id": "mp-1045114", "action_prompt": "Insert a Si atom in the line between atoms at indices 25 and 24, and the inserted atom must be 4.82 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2V6Se4Cl2O16Si\n_chemical_formula_sum \"Al2 V6 Se4 Cl2 O16 Si1\"\n_cell_length_a 6.64995\n_cell_length_b 8.00421245\n_cell_length_c 9.98110253\n_cell_angle_alpha 90.95969209\n_cell_angle_beta 104.33704289\n_cell_angle_gamma 90.33209238\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.252137 0.858082 0.746456 1.0000\n Al Al2 1.0 0.7478630000000004 0.141918 0.253544 1.0000\n V V1 1.0 0.5 0.0 0.0 1.0000\n V V2 1.0 0.5 0.0 0.4999999999999999 1.0000\n V V3 1.0 0.0 0.0 0.0 1.0000\n V V4 1.0 0.779504 0.7790090000000003 0.24859299999999998 1.0000\n V V5 1.0 0.220496 0.220991 0.751407 1.0000\n V V6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Se Se1 1.0 0.6882560000000001 0.6309980000000003 0.917353 1.0000\n Se Se2 1.0 0.3117440000000002 0.369002 0.082647 1.0000\n Se Se3 1.0 0.8075710000000003 0.627185 0.573528 1.0000\n Se Se4 1.0 0.19242900000000004 0.372815 0.4264720000000001 1.0000\n Cl Cl1 1.0 0.18373800000000004 0.8662300000000004 0.322497 1.0000\n Cl Cl2 1.0 0.8162620000000003 0.13377 0.677503 1.0000\n O O1 1.0 0.20864900000000014 0.0009660000000000015 0.880077 1.0000\n O O2 1.0 0.317388 0.391895 0.912883 1.0000\n O O3 1.0 0.800905 0.600416 0.402935 1.0000\n O O4 1.0 0.476402 0.780497 0.8703960000000001 1.0000\n O O5 1.0 0.38954300000000003 0.243278 0.41789099999999996 1.0000\n O O6 1.0 0.9650400000000001 0.22750900000000007 0.37752 1.0000\n O O7 1.0 0.791351 0.999034 0.119923 1.0000\n O O8 1.0 0.898394 0.754811 0.9232920000000001 1.0000\n O O9 1.0 0.03496 0.772491 0.62248 1.0000\n O O10 1.0 0.10160600000000004 0.245189 0.076708 1.0000\n O O11 1.0 0.30011700000000013 0.01921500000000001 0.637977 1.0000\n O O12 1.0 0.6998830000000003 0.980785 0.362023 1.0000\n O O13 1.0 0.5235980000000001 0.2195030000000001 0.129604 1.0000\n O O14 1.0 0.6104570000000002 0.756722 0.582109 1.0000\n O O15 1.0 0.6826120000000003 0.608105 0.087117 1.0000\n O O16 1.0 0.19909500000000008 0.399584 0.597065 1.0000\n Si Si1 1.0 0.48161076400000014 0.45576778000000007 0.5126938839999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8449d63b-e307-49c9-a711-294690ae712f", "mp_id": "mp-28457", "action_prompt": "Insert a Rg atom in the line between atoms at indices 11 and 33, and the inserted atom must be 2.25 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ta15O32\n_chemical_formula_sum \"Ba2 Ta15 O32\"\n_cell_length_a 12.7109296\n_cell_length_b 12.71092961\n_cell_length_c 12.71092891\n_cell_angle_alpha 35.78676115999999\n_cell_angle_beta 35.786761150000004\n_cell_angle_gamma 35.786758819999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3604830800000002 0.36048307999999996 0.36048308 1.0000\n Ba Ba2 1.0 0.63951692 0.63951692 0.63951692 1.0000\n Ta Ta1 1.0 0.55581606 0.31768689 0.72345033 1.0000\n Ta Ta2 1.0 0.2765496700000001 0.44418394000000005 0.6823131099999997 1.0000\n Ta Ta3 1.0 0.68231311 0.2765496700000001 0.44418393999999994 1.0000\n Ta Ta4 1.0 0.44418394000000083 0.68231311 0.27654967 1.0000\n Ta Ta5 1.0 0.8610639099999999 0.8610639100000002 0.86106391 1.0000\n Ta Ta6 1.0 0.13893608999999998 0.13893609 0.13893609 1.0000\n Ta Ta7 1.0 0.9269809100000003 0.8057832699999999 0.47045774 1.0000\n Ta Ta8 1.0 0.4704577400000002 0.92698091 0.8057832699999999 1.0000\n Ta Ta9 1.0 0.8057832700000008 0.47045774 0.92698091 1.0000\n Ta Ta10 1.0 0.07301909000000002 0.19421672999999998 0.52954226 1.0000\n Ta Ta11 1.0 0.5295422600000003 0.07301908999999998 0.19421673 1.0000\n Ta Ta12 1.0 0.19421672999999987 0.5295422600000002 0.07301909 1.0000\n Ta Ta13 1.0 0.0 0.0 0.0 1.0000\n Ta Ta14 1.0 0.31768689 0.72345033 0.55581606 1.0000\n Ta Ta15 1.0 0.7234503300000005 0.5558160599999996 0.31768689 1.0000\n O O1 1.0 0.9575602000000002 0.18284447000000006 0.7643989899999998 1.0000\n O O2 1.0 0.7643989900000001 0.9575601999999998 0.18284447 1.0000\n O O3 1.0 0.18284447000000037 0.7643989899999999 0.9575601999999996 1.0000\n O O4 1.0 0.04243980000000028 0.8171555299999996 0.23560100999999992 1.0000\n O O5 1.0 0.23560101000000006 0.042439800000000014 0.81715553 1.0000\n O O6 1.0 0.8171555300000002 0.23560101 0.0424398 1.0000\n O O7 1.0 0.46767865 0.35192311 0.059067259999999996 1.0000\n O O8 1.0 0.059067260000000094 0.46767865 0.35192310999999993 1.0000\n O O9 1.0 0.3519231099999999 0.059067260000000024 0.46767865 1.0000\n O O10 1.0 0.5323213500000002 0.64807689 0.94093274 1.0000\n O O11 1.0 0.9409327400000005 0.5323213499999997 0.64807689 1.0000\n O O12 1.0 0.6480768899999999 0.9409327400000002 0.53232135 1.0000\n O O13 1.0 0.07257685000000008 0.9551120399999999 0.65981619 1.0000\n O O14 1.0 0.6598161900000001 0.07257685000000004 0.95511204 1.0000\n O O15 1.0 0.9551120400000002 0.65981619 0.07257685 1.0000\n O O16 1.0 0.92742315 0.04488795999999996 0.34018381 1.0000\n O O17 1.0 0.34018381000000003 0.92742315 0.04488795999999999 1.0000\n O O18 1.0 0.53887929 0.80399557 0.36276226 1.0000\n O O19 1.0 0.8039955700000002 0.36276225999999984 0.53887929 1.0000\n O O20 1.0 0.36276226000000006 0.53887929 0.80399557 1.0000\n O O21 1.0 0.4611207100000001 0.19600443000000006 0.6372377399999999 1.0000\n O O22 1.0 0.1960044299999999 0.6372377400000001 0.4611207099999999 1.0000\n O O23 1.0 0.63723774 0.46112071 0.19600443 1.0000\n O O24 1.0 0.7612682700000002 0.07130204000000007 0.6669287199999999 1.0000\n O O25 1.0 0.07130204000000015 0.66692872 0.7612682699999997 1.0000\n O O26 1.0 0.6669287200000001 0.76126827 0.07130203999999998 1.0000\n O O27 1.0 0.2387317300000001 0.92869796 0.33307128 1.0000\n O O28 1.0 0.9286979600000006 0.3330712799999998 0.23873172999999995 1.0000\n O O29 1.0 0.3330712800000002 0.23873173 0.92869796 1.0000\n O O30 1.0 0.23762431000000023 0.23762430999999998 0.23762430999999992 1.0000\n O O31 1.0 0.7623756900000004 0.76237569 0.7623756899999999 1.0000\n O O32 1.0 0.04488795999999999 0.34018381000000003 0.92742315 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ta15O32Rg\n_chemical_formula_sum \"Ba2 Ta15 O32 Rg1\"\n_cell_length_a 12.7109296\n_cell_length_b 12.71092961\n_cell_length_c 12.71092891\n_cell_angle_alpha 35.78676115999999\n_cell_angle_beta 35.786761150000004\n_cell_angle_gamma 35.786758819999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3604830800000002 0.36048307999999996 0.36048308 1.0000\n Ba Ba2 1.0 0.63951692 0.63951692 0.63951692 1.0000\n Ta Ta1 1.0 0.55581606 0.31768689 0.72345033 1.0000\n Ta Ta2 1.0 0.2765496700000001 0.44418394000000005 0.6823131099999997 1.0000\n Ta Ta3 1.0 0.68231311 0.2765496700000001 0.44418393999999994 1.0000\n Ta Ta4 1.0 0.44418394000000083 0.68231311 0.27654967 1.0000\n Ta Ta5 1.0 0.8610639099999999 0.8610639100000002 0.86106391 1.0000\n Ta Ta6 1.0 0.13893608999999998 0.13893609 0.13893609 1.0000\n Ta Ta7 1.0 0.9269809100000003 0.8057832699999999 0.47045774 1.0000\n Ta Ta8 1.0 0.4704577400000002 0.92698091 0.8057832699999999 1.0000\n Ta Ta9 1.0 0.8057832700000008 0.47045774 0.92698091 1.0000\n Ta Ta10 1.0 0.07301909000000002 0.19421672999999998 0.52954226 1.0000\n Ta Ta11 1.0 0.5295422600000003 0.07301908999999998 0.19421673 1.0000\n Ta Ta12 1.0 0.19421672999999987 0.5295422600000002 0.07301909 1.0000\n Ta Ta13 1.0 0.0 0.0 0.0 1.0000\n Ta Ta14 1.0 0.31768689 0.72345033 0.55581606 1.0000\n Ta Ta15 1.0 0.7234503300000005 0.5558160599999996 0.31768689 1.0000\n O O1 1.0 0.9575602000000002 0.18284447000000006 0.7643989899999998 1.0000\n O O2 1.0 0.7643989900000001 0.9575601999999998 0.18284447 1.0000\n O O3 1.0 0.18284447000000037 0.7643989899999999 0.9575601999999996 1.0000\n O O4 1.0 0.04243980000000028 0.8171555299999996 0.23560100999999992 1.0000\n O O5 1.0 0.23560101000000006 0.042439800000000014 0.81715553 1.0000\n O O6 1.0 0.8171555300000002 0.23560101 0.0424398 1.0000\n O O7 1.0 0.46767865 0.35192311 0.059067259999999996 1.0000\n O O8 1.0 0.059067260000000094 0.46767865 0.35192310999999993 1.0000\n O O9 1.0 0.3519231099999999 0.059067260000000024 0.46767865 1.0000\n O O10 1.0 0.5323213500000002 0.64807689 0.94093274 1.0000\n O O11 1.0 0.9409327400000005 0.5323213499999997 0.64807689 1.0000\n O O12 1.0 0.6480768899999999 0.9409327400000002 0.53232135 1.0000\n O O13 1.0 0.07257685000000008 0.9551120399999999 0.65981619 1.0000\n O O14 1.0 0.6598161900000001 0.07257685000000004 0.95511204 1.0000\n O O15 1.0 0.9551120400000002 0.65981619 0.07257685 1.0000\n O O16 1.0 0.92742315 0.04488795999999996 0.34018381 1.0000\n O O17 1.0 0.34018381000000003 0.92742315 0.04488795999999999 1.0000\n O O18 1.0 0.53887929 0.80399557 0.36276226 1.0000\n O O19 1.0 0.8039955700000002 0.36276225999999984 0.53887929 1.0000\n O O20 1.0 0.36276226000000006 0.53887929 0.80399557 1.0000\n O O21 1.0 0.4611207100000001 0.19600443000000006 0.6372377399999999 1.0000\n O O22 1.0 0.1960044299999999 0.6372377400000001 0.4611207099999999 1.0000\n O O23 1.0 0.63723774 0.46112071 0.19600443 1.0000\n O O24 1.0 0.7612682700000002 0.07130204000000007 0.6669287199999999 1.0000\n O O25 1.0 0.07130204000000015 0.66692872 0.7612682699999997 1.0000\n O O26 1.0 0.6669287200000001 0.76126827 0.07130203999999998 1.0000\n O O27 1.0 0.2387317300000001 0.92869796 0.33307128 1.0000\n O O28 1.0 0.9286979600000006 0.3330712799999998 0.23873172999999995 1.0000\n O O29 1.0 0.3330712800000002 0.23873173 0.92869796 1.0000\n O O30 1.0 0.23762431000000023 0.23762430999999998 0.23762430999999992 1.0000\n O O31 1.0 0.7623756900000004 0.76237569 0.7623756899999999 1.0000\n O O32 1.0 0.04488795999999999 0.34018381000000003 0.92742315 1.0000\n Rg Rg1 1.0 0.15022969408000006 0.4061133853799999 0.38947716730000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6569cb0-4d9e-4dab-a0f4-b9bfd8c8f9d5", "mp_id": "mp-556103", "action_prompt": "Insert a Bi atom in the line between atoms at indices 77 and 74, and the inserted atom must be 3.54 angstrom from atom at 77 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs18Ga12F54\n_chemical_formula_sum \"Cs18 Ga12 F54\"\n_cell_length_a 11.11359783\n_cell_length_b 11.11359783\n_cell_length_c 15.215299\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.680267 0.680267 0.182001 1.0000\n Cs Cs2 1.0 0.6553950000000001 0.6553950000000002 0.499478 1.0000\n Cs Cs3 1.0 0.0 0.680267 0.6820010000000001 1.0000\n Cs Cs4 1.0 0.319733 0.0 0.182001 1.0000\n Cs Cs5 1.0 0.0 0.662831 0.352024 1.0000\n Cs Cs6 1.0 0.319733 0.31973300000000004 0.6820010000000001 1.0000\n Cs Cs7 1.0 0.344605 0.0 0.499478 1.0000\n Cs Cs8 1.0 0.655395 0.0 0.999478 1.0000\n Cs Cs9 1.0 3.995908585528352e-17 0.34460500000000005 0.499478 1.0000\n Cs Cs10 1.0 0.662831 0.0 0.352024 1.0000\n Cs Cs11 1.0 0.337169 0.0 0.852024 1.0000\n Cs Cs12 1.0 0.662831 0.662831 0.852024 1.0000\n Cs Cs13 1.0 0.680267 0.0 0.6820010000000001 1.0000\n Cs Cs14 1.0 1.997954292764176e-17 0.31973300000000004 0.182001 1.0000\n Cs Cs15 1.0 0.0 0.337169 0.852024 1.0000\n Cs Cs16 1.0 0.34460500000000005 0.34460500000000005 0.999478 1.0000\n Cs Cs17 1.0 0.337169 0.337169 0.352024 1.0000\n Cs Cs18 1.0 1.1987725756585057e-16 0.6553950000000002 0.999478 1.0000\n Ga Ga1 1.0 0.0 0.0 0.40698 1.0000\n Ga Ga2 1.0 0.6666670000000001 0.33333300000000005 0.274084 1.0000\n Ga Ga3 1.0 0.0 0.0 0.90698 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.274084 1.0000\n Ga Ga5 1.0 0.333333 0.666667 0.58412 1.0000\n Ga Ga6 1.0 0.333333 0.666667 0.08412 1.0000\n Ga Ga7 1.0 0.6666670000000001 0.33333300000000005 0.58412 1.0000\n Ga Ga8 1.0 0.6666670000000001 0.33333300000000005 0.774084 1.0000\n Ga Ga9 1.0 0.333333 0.666667 0.774084 1.0000\n Ga Ga10 1.0 0.0 0.0 0.096949 1.0000\n Ga Ga11 1.0 0.6666670000000001 0.33333300000000005 0.08412 1.0000\n Ga Ga12 1.0 0.0 0.0 0.596949 1.0000\n F F1 1.0 0.18625100000000006 0.517455 0.33065 1.0000\n F F2 1.0 0.20110600000000006 0.6636160000000001 0.179455 1.0000\n F F3 1.0 0.51643 0.329619 0.527938 1.0000\n F F4 1.0 0.18681100000000006 0.6703810000000001 0.527938 1.0000\n F F5 1.0 0.8511660000000001 0.851166 0.3518560000000001 1.0000\n F F6 1.0 0.7988940000000002 0.33638400000000007 0.679455 1.0000\n F F7 1.0 0.148733 0.148733 0.15231 1.0000\n F F8 1.0 0.7988940000000002 0.46251 0.179455 1.0000\n F F9 1.0 0.482545 0.668796 0.33065 1.0000\n F F10 1.0 0.0 0.851166 0.851856 1.0000\n F F11 1.0 0.813749 0.331204 0.33065 1.0000\n F F12 1.0 0.331204 0.517455 0.83065 1.0000\n F F13 1.0 0.663616 0.201106 0.179455 1.0000\n F F14 1.0 0.663616 0.46251 0.679455 1.0000\n F F15 1.0 0.5174550000000001 0.331204 0.83065 1.0000\n F F16 1.0 0.8511660000000001 0.0 0.851856 1.0000\n F F17 1.0 0.186251 0.668796 0.83065 1.0000\n F F18 1.0 0.32961900000000005 0.8131890000000002 0.027938 1.0000\n F F19 1.0 0.46251000000000003 0.7988940000000001 0.179455 1.0000\n F F20 1.0 0.5374900000000001 0.201106 0.679455 1.0000\n F F21 1.0 0.0 0.148733 0.65231 1.0000\n F F22 1.0 0.33638400000000007 0.7988940000000001 0.679455 1.0000\n F F23 1.0 0.0 0.148834 0.3518560000000001 1.0000\n F F24 1.0 0.8512670000000001 0.8512670000000001 0.65231 1.0000\n F F25 1.0 0.5374900000000001 0.33638400000000007 0.179455 1.0000\n F F26 1.0 0.130849 0.130849 0.501765 1.0000\n F F27 1.0 0.668796 0.48254500000000006 0.33065 1.0000\n F F28 1.0 0.32961900000000005 0.51643 0.527938 1.0000\n F F29 1.0 0.8512670000000001 0.0 0.15231 1.0000\n F F30 1.0 0.48357 0.8131890000000002 0.527938 1.0000\n F F31 1.0 0.6703810000000001 0.48357000000000006 0.027938 1.0000\n F F32 1.0 7.991817171056704e-17 0.8691510000000002 0.501765 1.0000\n F F33 1.0 0.148733 0.0 0.65231 1.0000\n F F34 1.0 0.3312040000000002 0.8137490000000001 0.33065 1.0000\n F F35 1.0 0.18681100000000003 0.51643 0.027938 1.0000\n F F36 1.0 7.991817171056704e-17 0.8512670000000001 0.15231 1.0000\n F F37 1.0 0.4835700000000001 0.6703810000000001 0.027938 1.0000\n F F38 1.0 0.869151 0.0 0.501765 1.0000\n F F39 1.0 0.148834 0.148834 0.851856 1.0000\n F F40 1.0 0.46251000000000003 0.6636160000000001 0.679455 1.0000\n F F41 1.0 0.869151 0.8691510000000002 0.001765 1.0000\n F F42 1.0 0.5174550000000001 0.186251 0.33065 1.0000\n F F43 1.0 0.670381 0.18681100000000003 0.527938 1.0000\n F F44 1.0 0.51643 0.18681100000000003 0.027938 1.0000\n F F45 1.0 0.33638400000000007 0.5374900000000001 0.179455 1.0000\n F F46 1.0 0.48254500000000006 0.8137490000000001 0.83065 1.0000\n F F47 1.0 0.0 0.130849 0.001765 1.0000\n F F48 1.0 0.20110600000000006 0.5374900000000001 0.679455 1.0000\n F F49 1.0 0.8131890000000002 0.48357000000000006 0.527938 1.0000\n F F50 1.0 0.130849 0.0 0.001765 1.0000\n F F51 1.0 0.668796 0.186251 0.83065 1.0000\n F F52 1.0 0.148834 0.0 0.3518560000000001 1.0000\n F F53 1.0 0.813749 0.48254500000000006 0.83065 1.0000\n F F54 1.0 0.8131890000000002 0.329619 0.027938 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs18Ga12F54Bi\n_chemical_formula_sum \"Cs18 Ga12 F54 Bi1\"\n_cell_length_a 11.11359783\n_cell_length_b 11.11359783\n_cell_length_c 15.215299\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.680267 0.680267 0.182001 1.0000\n Cs Cs2 1.0 0.6553950000000001 0.6553950000000002 0.499478 1.0000\n Cs Cs3 1.0 0.0 0.680267 0.6820010000000001 1.0000\n Cs Cs4 1.0 0.319733 0.0 0.182001 1.0000\n Cs Cs5 1.0 0.0 0.662831 0.352024 1.0000\n Cs Cs6 1.0 0.319733 0.31973300000000004 0.6820010000000001 1.0000\n Cs Cs7 1.0 0.344605 0.0 0.499478 1.0000\n Cs Cs8 1.0 0.655395 0.0 0.999478 1.0000\n Cs Cs9 1.0 3.995908585528352e-17 0.34460500000000005 0.499478 1.0000\n Cs Cs10 1.0 0.662831 0.0 0.352024 1.0000\n Cs Cs11 1.0 0.337169 0.0 0.852024 1.0000\n Cs Cs12 1.0 0.662831 0.662831 0.852024 1.0000\n Cs Cs13 1.0 0.680267 0.0 0.6820010000000001 1.0000\n Cs Cs14 1.0 1.997954292764176e-17 0.31973300000000004 0.182001 1.0000\n Cs Cs15 1.0 0.0 0.337169 0.852024 1.0000\n Cs Cs16 1.0 0.34460500000000005 0.34460500000000005 0.999478 1.0000\n Cs Cs17 1.0 0.337169 0.337169 0.352024 1.0000\n Cs Cs18 1.0 1.1987725756585057e-16 0.6553950000000002 0.999478 1.0000\n Ga Ga1 1.0 0.0 0.0 0.40698 1.0000\n Ga Ga2 1.0 0.6666670000000001 0.33333300000000005 0.274084 1.0000\n Ga Ga3 1.0 0.0 0.0 0.90698 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.274084 1.0000\n Ga Ga5 1.0 0.333333 0.666667 0.58412 1.0000\n Ga Ga6 1.0 0.333333 0.666667 0.08412 1.0000\n Ga Ga7 1.0 0.6666670000000001 0.33333300000000005 0.58412 1.0000\n Ga Ga8 1.0 0.6666670000000001 0.33333300000000005 0.774084 1.0000\n Ga Ga9 1.0 0.333333 0.666667 0.774084 1.0000\n Ga Ga10 1.0 0.0 0.0 0.096949 1.0000\n Ga Ga11 1.0 0.6666670000000001 0.33333300000000005 0.08412 1.0000\n Ga Ga12 1.0 0.0 0.0 0.596949 1.0000\n F F1 1.0 0.18625100000000006 0.517455 0.33065 1.0000\n F F2 1.0 0.20110600000000006 0.6636160000000001 0.179455 1.0000\n F F3 1.0 0.51643 0.329619 0.527938 1.0000\n F F4 1.0 0.18681100000000006 0.6703810000000001 0.527938 1.0000\n F F5 1.0 0.8511660000000001 0.851166 0.3518560000000001 1.0000\n F F6 1.0 0.7988940000000002 0.33638400000000007 0.679455 1.0000\n F F7 1.0 0.148733 0.148733 0.15231 1.0000\n F F8 1.0 0.7988940000000002 0.46251 0.179455 1.0000\n F F9 1.0 0.482545 0.668796 0.33065 1.0000\n F F10 1.0 0.0 0.851166 0.851856 1.0000\n F F11 1.0 0.813749 0.331204 0.33065 1.0000\n F F12 1.0 0.331204 0.517455 0.83065 1.0000\n F F13 1.0 0.663616 0.201106 0.179455 1.0000\n F F14 1.0 0.663616 0.46251 0.679455 1.0000\n F F15 1.0 0.5174550000000001 0.331204 0.83065 1.0000\n F F16 1.0 0.8511660000000001 0.0 0.851856 1.0000\n F F17 1.0 0.186251 0.668796 0.83065 1.0000\n F F18 1.0 0.32961900000000005 0.8131890000000002 0.027938 1.0000\n F F19 1.0 0.46251000000000003 0.7988940000000001 0.179455 1.0000\n F F20 1.0 0.5374900000000001 0.201106 0.679455 1.0000\n F F21 1.0 0.0 0.148733 0.65231 1.0000\n F F22 1.0 0.33638400000000007 0.7988940000000001 0.679455 1.0000\n F F23 1.0 0.0 0.148834 0.3518560000000001 1.0000\n F F24 1.0 0.8512670000000001 0.8512670000000001 0.65231 1.0000\n F F25 1.0 0.5374900000000001 0.33638400000000007 0.179455 1.0000\n F F26 1.0 0.130849 0.130849 0.501765 1.0000\n F F27 1.0 0.668796 0.48254500000000006 0.33065 1.0000\n F F28 1.0 0.32961900000000005 0.51643 0.527938 1.0000\n F F29 1.0 0.8512670000000001 0.0 0.15231 1.0000\n F F30 1.0 0.48357 0.8131890000000002 0.527938 1.0000\n F F31 1.0 0.6703810000000001 0.48357000000000006 0.027938 1.0000\n F F32 1.0 7.991817171056704e-17 0.8691510000000002 0.501765 1.0000\n F F33 1.0 0.148733 0.0 0.65231 1.0000\n F F34 1.0 0.3312040000000002 0.8137490000000001 0.33065 1.0000\n F F35 1.0 0.18681100000000003 0.51643 0.027938 1.0000\n F F36 1.0 7.991817171056704e-17 0.8512670000000001 0.15231 1.0000\n F F37 1.0 0.4835700000000001 0.6703810000000001 0.027938 1.0000\n F F38 1.0 0.869151 0.0 0.501765 1.0000\n F F39 1.0 0.148834 0.148834 0.851856 1.0000\n F F40 1.0 0.46251000000000003 0.6636160000000001 0.679455 1.0000\n F F41 1.0 0.869151 0.8691510000000002 0.001765 1.0000\n F F42 1.0 0.5174550000000001 0.186251 0.33065 1.0000\n F F43 1.0 0.670381 0.18681100000000003 0.527938 1.0000\n F F44 1.0 0.51643 0.18681100000000003 0.027938 1.0000\n F F45 1.0 0.33638400000000007 0.5374900000000001 0.179455 1.0000\n F F46 1.0 0.48254500000000006 0.8137490000000001 0.83065 1.0000\n F F47 1.0 0.0 0.130849 0.001765 1.0000\n F F48 1.0 0.20110600000000006 0.5374900000000001 0.679455 1.0000\n F F49 1.0 0.8131890000000002 0.48357000000000006 0.527938 1.0000\n F F50 1.0 0.130849 0.0 0.001765 1.0000\n F F51 1.0 0.668796 0.186251 0.83065 1.0000\n F F52 1.0 0.148834 0.0 0.3518560000000001 1.0000\n F F53 1.0 0.813749 0.48254500000000006 0.83065 1.0000\n F F54 1.0 0.8131890000000002 0.329619 0.027938 1.0000\n Bi Bi1 1.0 0.26279276800000007 0.5374900000000001 0.45145499999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d7206f1-e55b-40c1-9883-324086fd26b4", "mp_id": "mp-560175", "action_prompt": "Insert a Ac atom in the line between atoms at indices 6 and 5, and the inserted atom must be 5.18 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Th2Mo8O32\n_chemical_formula_sum \"Na8 Th2 Mo8 O32\"\n_cell_length_a 10.18177095\n_cell_length_b 10.18177095\n_cell_length_c 10.18177095\n_cell_angle_alpha 110.81801909\n_cell_angle_beta 110.81801909\n_cell_angle_gamma 106.80995467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.245704 0.086554 0.395966 1.0000\n Na Na2 1.0 0.599738 0.4957039999999999 0.65915 1.0000\n Na Na3 1.0 0.05941199999999979 0.40026199999999984 0.8959659999999997 1.0000\n Na Na4 1.0 0.8365539999999999 0.9405880000000001 0.34085 1.0000\n Na Na5 1.0 0.5042959999999997 0.163446 0.10403399999999996 1.0000\n Na Na6 1.0 0.15026199999999995 0.754296 0.84085 1.0000\n Na Na7 1.0 0.6905879999999999 0.8497379999999999 0.604034 1.0000\n Na Na8 1.0 0.913446 0.309412 0.15914999999999993 1.0000\n Th Th1 1.0 0.2499999999999998 0.75 0.4999999999999999 1.0000\n Th Th2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Mo Mo1 1.0 0.8144339999999999 0.584596 0.412214 1.0000\n Mo Mo2 1.0 0.577618 0.84778 0.912214 1.0000\n Mo Mo3 1.0 0.172382 0.40222 0.587786 1.0000\n Mo Mo4 1.0 0.59778 0.185566 0.770161 1.0000\n Mo Mo5 1.0 0.935566 0.665404 0.087786 1.0000\n Mo Mo6 1.0 0.415404 0.8276179999999999 0.229839 1.0000\n Mo Mo7 1.0 0.3345949999999999 0.422382 0.270161 1.0000\n Mo Mo8 1.0 0.15222 0.06443400000000002 0.729839 1.0000\n O O1 1.0 0.21592 0.018541999999999954 0.885157 1.0000\n O O2 1.0 0.06908799999999998 0.190948 0.464791 1.0000\n O O3 1.0 0.5985209999999999 0.771133 0.052124 1.0000\n O O4 1.0 0.009686000000000012 0.598345 0.232256 1.0000\n O O5 1.0 0.3483449999999999 0.616088 0.088659 1.0000\n O O6 1.0 0.521133 0.969009 0.672612 1.0000\n O O7 1.0 0.7685419999999998 0.383384 0.30262199999999995 1.0000\n O O8 1.0 0.13338399999999997 0.330763 0.114843 1.0000\n O O9 1.0 0.023842999999999837 0.6457029999999999 0.9647909999999996 1.0000\n O O10 1.0 0.15147899999999995 0.478867 0.44787599999999983 1.0000\n O O11 1.0 0.22886699999999996 0.280991 0.827388 1.0000\n O O12 1.0 0.7190089999999999 0.546397 0.9478759999999999 1.0000\n O O13 1.0 0.030991000000000116 0.703603 0.552124 1.0000\n O O14 1.0 0.453603 0.401479 0.172612 1.0000\n O O15 1.0 0.9814579999999999 0.866616 0.19737799999999991 1.0000\n O O16 1.0 0.669237 0.78408 0.802622 1.0000\n O O17 1.0 0.5274290000000001 0.25968600000000014 0.911341 1.0000\n O O18 1.0 0.6809119999999999 0.059052 0.035209 1.0000\n O O19 1.0 0.809052 0.273843 0.87814 1.0000\n O O20 1.0 0.5340799999999997 0.23145799999999986 0.6148429999999997 1.0000\n O O21 1.0 0.726157 0.604297 0.535209 1.0000\n O O22 1.0 0.08076299999999983 0.46591999999999983 0.6973779999999997 1.0000\n O O23 1.0 0.40165499999999993 0.6339119999999999 0.41134099999999985 1.0000\n O O24 1.0 0.9409479999999999 0.9761570000000002 0.62186 1.0000\n O O25 1.0 0.22257099999999974 0.990314 0.5886589999999998 1.0000\n O O26 1.0 0.29639699999999997 0.8485209999999999 0.327388 1.0000\n O O27 1.0 0.35429699999999986 0.319088 0.37814 1.0000\n O O28 1.0 0.395703 0.930912 0.12186 1.0000\n O O29 1.0 0.366088 0.777429 0.767744 1.0000\n O O30 1.0 0.38391199999999975 0.47257099999999985 0.7322559999999997 1.0000\n O O31 1.0 0.740314 0.651655 0.267744 1.0000\n O O32 1.0 0.616616 0.919237 0.385157 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Th2Mo8O32Ac\n_chemical_formula_sum \"Na8 Th2 Mo8 O32 Ac1\"\n_cell_length_a 10.18177095\n_cell_length_b 10.18177095\n_cell_length_c 10.18177095\n_cell_angle_alpha 110.81801909\n_cell_angle_beta 110.81801909\n_cell_angle_gamma 106.80995467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.245704 0.086554 0.395966 1.0000\n Na Na2 1.0 0.599738 0.4957039999999999 0.65915 1.0000\n Na Na3 1.0 0.05941199999999979 0.40026199999999984 0.8959659999999997 1.0000\n Na Na4 1.0 0.8365539999999999 0.9405880000000001 0.34085 1.0000\n Na Na5 1.0 0.5042959999999997 0.163446 0.10403399999999996 1.0000\n Na Na6 1.0 0.15026199999999995 0.754296 0.84085 1.0000\n Na Na7 1.0 0.6905879999999999 0.8497379999999999 0.604034 1.0000\n Na Na8 1.0 0.913446 0.309412 0.15914999999999993 1.0000\n Th Th1 1.0 0.2499999999999998 0.75 0.4999999999999999 1.0000\n Th Th2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Mo Mo1 1.0 0.8144339999999999 0.584596 0.412214 1.0000\n Mo Mo2 1.0 0.577618 0.84778 0.912214 1.0000\n Mo Mo3 1.0 0.172382 0.40222 0.587786 1.0000\n Mo Mo4 1.0 0.59778 0.185566 0.770161 1.0000\n Mo Mo5 1.0 0.935566 0.665404 0.087786 1.0000\n Mo Mo6 1.0 0.415404 0.8276179999999999 0.229839 1.0000\n Mo Mo7 1.0 0.3345949999999999 0.422382 0.270161 1.0000\n Mo Mo8 1.0 0.15222 0.06443400000000002 0.729839 1.0000\n O O1 1.0 0.21592 0.018541999999999954 0.885157 1.0000\n O O2 1.0 0.06908799999999998 0.190948 0.464791 1.0000\n O O3 1.0 0.5985209999999999 0.771133 0.052124 1.0000\n O O4 1.0 0.009686000000000012 0.598345 0.232256 1.0000\n O O5 1.0 0.3483449999999999 0.616088 0.088659 1.0000\n O O6 1.0 0.521133 0.969009 0.672612 1.0000\n O O7 1.0 0.7685419999999998 0.383384 0.30262199999999995 1.0000\n O O8 1.0 0.13338399999999997 0.330763 0.114843 1.0000\n O O9 1.0 0.023842999999999837 0.6457029999999999 0.9647909999999996 1.0000\n O O10 1.0 0.15147899999999995 0.478867 0.44787599999999983 1.0000\n O O11 1.0 0.22886699999999996 0.280991 0.827388 1.0000\n O O12 1.0 0.7190089999999999 0.546397 0.9478759999999999 1.0000\n O O13 1.0 0.030991000000000116 0.703603 0.552124 1.0000\n O O14 1.0 0.453603 0.401479 0.172612 1.0000\n O O15 1.0 0.9814579999999999 0.866616 0.19737799999999991 1.0000\n O O16 1.0 0.669237 0.78408 0.802622 1.0000\n O O17 1.0 0.5274290000000001 0.25968600000000014 0.911341 1.0000\n O O18 1.0 0.6809119999999999 0.059052 0.035209 1.0000\n O O19 1.0 0.809052 0.273843 0.87814 1.0000\n O O20 1.0 0.5340799999999997 0.23145799999999986 0.6148429999999997 1.0000\n O O21 1.0 0.726157 0.604297 0.535209 1.0000\n O O22 1.0 0.08076299999999983 0.46591999999999983 0.6973779999999997 1.0000\n O O23 1.0 0.40165499999999993 0.6339119999999999 0.41134099999999985 1.0000\n O O24 1.0 0.9409479999999999 0.9761570000000002 0.62186 1.0000\n O O25 1.0 0.22257099999999974 0.990314 0.5886589999999998 1.0000\n O O26 1.0 0.29639699999999997 0.8485209999999999 0.327388 1.0000\n O O27 1.0 0.35429699999999986 0.319088 0.37814 1.0000\n O O28 1.0 0.395703 0.930912 0.12186 1.0000\n O O29 1.0 0.366088 0.777429 0.767744 1.0000\n O O30 1.0 0.38391199999999975 0.47257099999999985 0.7322559999999997 1.0000\n O O31 1.0 0.740314 0.651655 0.267744 1.0000\n O O32 1.0 0.616616 0.919237 0.385157 1.0000\n Ac Ac1 1.0 0.2734563279999999 0.7760567759999999 0.786855952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f74b70f7-a9f6-4f90-9f2b-dce5f018aeea", "mp_id": "mp-756652", "action_prompt": "Insert a Ra atom in the line between atoms at indices 4 and 12, and the inserted atom must be 1.55 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4P4O16\n_chemical_formula_sum \"Co4 P4 O16\"\n_cell_length_a 5.737084\n_cell_length_b 6.430618590000001\n_cell_length_c 9.25838764\n_cell_angle_alpha 73.74975102000002\n_cell_angle_beta 79.01976126\n_cell_angle_gamma 79.62203687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.3281970000000001 0.8986849999999995 0.805262 1.0000\n Co Co2 1.0 0.7899309999999998 0.174133 0.562041 1.0000\n Co Co3 1.0 0.21006900000000003 0.8258669999999997 0.437959 1.0000\n Co Co4 1.0 0.6718029999999999 0.10131499999999996 0.194738 1.0000\n P P1 1.0 0.8164159999999998 0.8758159999999998 0.894411 1.0000\n P P2 1.0 0.6683499999999998 0.7229309999999998 0.513358 1.0000\n P P3 1.0 0.33165 0.27706899999999995 0.486642 1.0000\n P P4 1.0 0.183584 0.124184 0.105589 1.0000\n O O1 1.0 0.629453 0.755828 0.86219 1.0000\n O O2 1.0 0.07070500000000005 0.7382299999999998 0.879969 1.0000\n O O3 1.0 0.2496209999999999 0.07454800000000002 0.9514870000000001 1.0000\n O O4 1.0 0.8429609999999998 0.09081199999999999 0.762023 1.0000\n O O5 1.0 0.858443 0.85123 0.539901 1.0000\n O O6 1.0 0.4172449999999998 0.7680629999999999 0.610567 1.0000\n O O7 1.0 0.7612699999999998 0.483759 0.543647 1.0000\n O O8 1.0 0.393509 0.17701299999999995 0.651767 1.0000\n O O9 1.0 0.606491 0.822987 0.348233 1.0000\n O O10 1.0 0.23873000000000003 0.5162409999999998 0.45635299999999995 1.0000\n O O11 1.0 0.5827549999999998 0.231937 0.389433 1.0000\n O O12 1.0 0.141557 0.14876999999999999 0.460099 1.0000\n O O13 1.0 0.15703900000000007 0.909188 0.23797699999999997 1.0000\n O O14 1.0 0.7503789999999998 0.9254519999999997 0.048513 1.0000\n O O15 1.0 0.929295 0.26177 0.12003100000000001 1.0000\n O O16 1.0 0.3705469999999999 0.24417199999999992 0.13781 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4P4O16Ra\n_chemical_formula_sum \"Co4 P4 O16 Ra1\"\n_cell_length_a 5.737084\n_cell_length_b 6.430618590000001\n_cell_length_c 9.25838764\n_cell_angle_alpha 73.74975102000002\n_cell_angle_beta 79.01976126\n_cell_angle_gamma 79.62203687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.3281970000000001 0.8986849999999995 0.805262 1.0000\n Co Co2 1.0 0.7899309999999998 0.174133 0.562041 1.0000\n Co Co3 1.0 0.21006900000000003 0.8258669999999997 0.437959 1.0000\n Co Co4 1.0 0.6718029999999999 0.10131499999999996 0.194738 1.0000\n P P1 1.0 0.8164159999999998 0.8758159999999998 0.894411 1.0000\n P P2 1.0 0.6683499999999998 0.7229309999999998 0.513358 1.0000\n P P3 1.0 0.33165 0.27706899999999995 0.486642 1.0000\n P P4 1.0 0.183584 0.124184 0.105589 1.0000\n O O1 1.0 0.629453 0.755828 0.86219 1.0000\n O O2 1.0 0.07070500000000005 0.7382299999999998 0.879969 1.0000\n O O3 1.0 0.2496209999999999 0.07454800000000002 0.9514870000000001 1.0000\n O O4 1.0 0.8429609999999998 0.09081199999999999 0.762023 1.0000\n O O5 1.0 0.858443 0.85123 0.539901 1.0000\n O O6 1.0 0.4172449999999998 0.7680629999999999 0.610567 1.0000\n O O7 1.0 0.7612699999999998 0.483759 0.543647 1.0000\n O O8 1.0 0.393509 0.17701299999999995 0.651767 1.0000\n O O9 1.0 0.606491 0.822987 0.348233 1.0000\n O O10 1.0 0.23873000000000003 0.5162409999999998 0.45635299999999995 1.0000\n O O11 1.0 0.5827549999999998 0.231937 0.389433 1.0000\n O O12 1.0 0.141557 0.14876999999999999 0.460099 1.0000\n O O13 1.0 0.15703900000000007 0.909188 0.23797699999999997 1.0000\n O O14 1.0 0.7503789999999998 0.9254519999999997 0.048513 1.0000\n O O15 1.0 0.929295 0.26177 0.12003100000000001 1.0000\n O O16 1.0 0.3705469999999999 0.24417199999999992 0.13781 1.0000\n Ra Ra1 1.0 0.83616869 0.8642605800000001 0.7277912999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b635b34-6d0c-4076-af4f-fef7e10a287e", "mp_id": "mp-1046251", "action_prompt": "Insert a Es atom in the line between atoms at indices 12 and 15, and the inserted atom must be 0.72 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16\n_chemical_formula_sum \"Ta4 Zn4 W2 O16\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16Es\n_chemical_formula_sum \"Ta4 Zn4 W2 O16 Es1\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n Es Es1 1.0 0.09160620400000001 0.797548444 0.12731179799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "134a9c50-41f7-4cd8-8b36-5d843b8b323f", "mp_id": "mp-3855", "action_prompt": "Insert a No atom in the line between atoms at indices 16 and 25, and the inserted atom must be 5.03 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Be4F16\n_chemical_formula_sum \"Na8 Be4 F16\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Be4F16No\n_chemical_formula_sum \"Na8 Be4 F16 No1\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n No No1 1.0 0.36676404104000004 0.06398476631999989 0.39090819112000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c8ece55-ad0e-417d-9c9c-81c1f5c7e398", "mp_id": "mp-1203399", "action_prompt": "Insert a Kr atom in the line between atoms at indices 24 and 0, and the inserted atom must be 1.15 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm3Cd33\n_chemical_formula_sum \"Sm3 Cd33\"\n_cell_length_a 9.32185955\n_cell_length_b 9.32186058\n_cell_length_c 9.32186162\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sm Sm2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sm Sm3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.1572261 0.1572281 0.8427699000000001 1.0000\n Cd Cd3 1.0 0.1572261 0.8427719 0.1572301 1.0000\n Cd Cd4 1.0 0.8427738999999999 0.1572281 0.1572301 1.0000\n Cd Cd5 1.0 0.8427738999999999 0.8427719 0.8427699000000001 1.0000\n Cd Cd6 1.0 0.8427738999999999 0.8427719 0.1572301 1.0000\n Cd Cd7 1.0 0.8427738999999999 0.1572281 0.8427699000000001 1.0000\n Cd Cd8 1.0 0.1572261 0.8427719 0.8427699000000001 1.0000\n Cd Cd9 1.0 0.1572261 0.1572281 0.1572301 1.0000\n Cd Cd10 1.0 0.0 0.3448822200000001 0.6551157800000003 1.0000\n Cd Cd11 1.0 0.34488122 0.34488322 0.0 1.0000\n Cd Cd12 1.0 0.34488122 0.0 0.6551147800000001 1.0000\n Cd Cd13 1.0 0.0 0.65511778 0.34488422 1.0000\n Cd Cd14 1.0 0.34488122 0.65511678 0.0 1.0000\n Cd Cd15 1.0 0.34488122 0.0 0.34488522000000005 1.0000\n Cd Cd16 1.0 0.0 0.3448822200000001 0.34488422 1.0000\n Cd Cd17 1.0 0.65511878 0.34488322 0.0 1.0000\n Cd Cd18 1.0 0.65511878 0.0 0.34488522000000005 1.0000\n Cd Cd19 1.0 0.0 0.65511778 0.6551157800000003 1.0000\n Cd Cd20 1.0 0.65511878 0.65511678 0.0 1.0000\n Cd Cd21 1.0 0.65511878 0.0 0.6551147800000001 1.0000\n Cd Cd22 1.0 0.4999999999999999 0.26584683 0.73415217 1.0000\n Cd Cd23 1.0 0.26584483 0.26584583 0.49999999999999994 1.0000\n Cd Cd24 1.0 0.26584483 0.49999999999999994 0.73415217 1.0000\n Cd Cd25 1.0 0.4999999999999999 0.73415317 0.26584783 1.0000\n Cd Cd26 1.0 0.26584483 0.73415417 0.49999999999999994 1.0000\n Cd Cd27 1.0 0.26584483 0.49999999999999994 0.26584783 1.0000\n Cd Cd28 1.0 0.4999999999999999 0.26584683 0.26584783 1.0000\n Cd Cd29 1.0 0.73415517 0.26584583 0.49999999999999994 1.0000\n Cd Cd30 1.0 0.73415517 0.49999999999999994 0.26584783 1.0000\n Cd Cd31 1.0 0.4999999999999999 0.73415317 0.73415217 1.0000\n Cd Cd32 1.0 0.73415517 0.73415417 0.49999999999999994 1.0000\n Cd Cd33 1.0 0.73415517 0.49999999999999994 0.73415217 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm3Cd33Kr\n_chemical_formula_sum \"Sm3 Cd33 Kr1\"\n_cell_length_a 9.32185955\n_cell_length_b 9.32186058\n_cell_length_c 9.32186162\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sm Sm2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sm Sm3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.1572261 0.1572281 0.8427699000000001 1.0000\n Cd Cd3 1.0 0.1572261 0.8427719 0.1572301 1.0000\n Cd Cd4 1.0 0.8427738999999999 0.1572281 0.1572301 1.0000\n Cd Cd5 1.0 0.8427738999999999 0.8427719 0.8427699000000001 1.0000\n Cd Cd6 1.0 0.8427738999999999 0.8427719 0.1572301 1.0000\n Cd Cd7 1.0 0.8427738999999999 0.1572281 0.8427699000000001 1.0000\n Cd Cd8 1.0 0.1572261 0.8427719 0.8427699000000001 1.0000\n Cd Cd9 1.0 0.1572261 0.1572281 0.1572301 1.0000\n Cd Cd10 1.0 0.0 0.3448822200000001 0.6551157800000003 1.0000\n Cd Cd11 1.0 0.34488122 0.34488322 0.0 1.0000\n Cd Cd12 1.0 0.34488122 0.0 0.6551147800000001 1.0000\n Cd Cd13 1.0 0.0 0.65511778 0.34488422 1.0000\n Cd Cd14 1.0 0.34488122 0.65511678 0.0 1.0000\n Cd Cd15 1.0 0.34488122 0.0 0.34488522000000005 1.0000\n Cd Cd16 1.0 0.0 0.3448822200000001 0.34488422 1.0000\n Cd Cd17 1.0 0.65511878 0.34488322 0.0 1.0000\n Cd Cd18 1.0 0.65511878 0.0 0.34488522000000005 1.0000\n Cd Cd19 1.0 0.0 0.65511778 0.6551157800000003 1.0000\n Cd Cd20 1.0 0.65511878 0.65511678 0.0 1.0000\n Cd Cd21 1.0 0.65511878 0.0 0.6551147800000001 1.0000\n Cd Cd22 1.0 0.4999999999999999 0.26584683 0.73415217 1.0000\n Cd Cd23 1.0 0.26584483 0.26584583 0.49999999999999994 1.0000\n Cd Cd24 1.0 0.26584483 0.49999999999999994 0.73415217 1.0000\n Cd Cd25 1.0 0.4999999999999999 0.73415317 0.26584783 1.0000\n Cd Cd26 1.0 0.26584483 0.73415417 0.49999999999999994 1.0000\n Cd Cd27 1.0 0.26584483 0.49999999999999994 0.26584783 1.0000\n Cd Cd28 1.0 0.4999999999999999 0.26584683 0.26584783 1.0000\n Cd Cd29 1.0 0.73415517 0.26584583 0.49999999999999994 1.0000\n Cd Cd30 1.0 0.73415517 0.49999999999999994 0.26584783 1.0000\n Cd Cd31 1.0 0.4999999999999999 0.73415317 0.73415217 1.0000\n Cd Cd32 1.0 0.73415517 0.73415417 0.49999999999999994 1.0000\n Cd Cd33 1.0 0.73415517 0.49999999999999994 0.73415217 1.0000\n Kr Kr1 1.0 0.4999999999999999 0.22384303085999996 0.61815612714 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2800497-b248-47a5-b500-384b22ea029b", "mp_id": "mp-1226097", "action_prompt": "Insert a Li atom in the line between atoms at indices 12 and 1, and the inserted atom must be 6.75 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr6Co2CuSe12\n_chemical_formula_sum \"Cr6 Co2 Cu1 Se12\"\n_cell_length_a 6.6299315\n_cell_length_b 6.6299315\n_cell_length_c 17.09676531\n_cell_angle_alpha 78.33097976\n_cell_angle_beta 78.33097976\n_cell_angle_gamma 32.12505987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.5009270000000001 0.500927 0.24080099999999996 1.0000\n Cr Cr2 1.0 0.16657500000000006 0.166575 0.573127 1.0000\n Cr Cr3 1.0 0.8334849999999993 0.8334850000000003 0.9069610000000004 1.0000\n Cr Cr4 1.0 0.16651499999999997 0.16651500000000005 0.093039 1.0000\n Cr Cr5 1.0 0.8334249999999996 0.8334250000000003 0.426873 1.0000\n Cr Cr6 1.0 0.49907300000000004 0.499073 0.759199 1.0000\n Co Co1 1.0 0.6667189999999998 0.666719 0.333755 1.0000\n Co Co2 1.0 0.33328099999999994 0.333281 0.666245 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.30383200000000005 0.30383200000000005 0.324496 1.0000\n Se Se2 1.0 0.9697599999999996 0.9697600000000001 0.656332 1.0000\n Se Se3 1.0 0.6448839999999999 0.6448840000000006 0.992964 1.0000\n Se Se4 1.0 0.35511599999999993 0.355116 0.007036 1.0000\n Se Se5 1.0 0.030239999999999993 0.030240000000000003 0.343668 1.0000\n Se Se6 1.0 0.6961679999999999 0.6961680000000001 0.6755040000000002 1.0000\n Se Se7 1.0 0.9672179999999998 0.9672180000000004 0.151764 1.0000\n Se Se8 1.0 0.6347819999999997 0.6347820000000003 0.481115 1.0000\n Se Se9 1.0 0.3015340000000001 0.301534 0.814182 1.0000\n Se Se10 1.0 0.698466 0.698466 0.185818 1.0000\n Se Se11 1.0 0.365218 0.36521800000000004 0.518885 1.0000\n Se Se12 1.0 0.03278199999999996 0.03278200000000003 0.848236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr6Co2CuSe12Li\n_chemical_formula_sum \"Cr6 Co2 Cu1 Se12 Li1\"\n_cell_length_a 6.6299315\n_cell_length_b 6.6299315\n_cell_length_c 17.09676531\n_cell_angle_alpha 78.33097976\n_cell_angle_beta 78.33097976\n_cell_angle_gamma 32.12505987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.5009270000000001 0.500927 0.24080099999999996 1.0000\n Cr Cr2 1.0 0.16657500000000006 0.166575 0.573127 1.0000\n Cr Cr3 1.0 0.8334849999999993 0.8334850000000003 0.9069610000000004 1.0000\n Cr Cr4 1.0 0.16651499999999997 0.16651500000000005 0.093039 1.0000\n Cr Cr5 1.0 0.8334249999999996 0.8334250000000003 0.426873 1.0000\n Cr Cr6 1.0 0.49907300000000004 0.499073 0.759199 1.0000\n Co Co1 1.0 0.6667189999999998 0.666719 0.333755 1.0000\n Co Co2 1.0 0.33328099999999994 0.333281 0.666245 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.30383200000000005 0.30383200000000005 0.324496 1.0000\n Se Se2 1.0 0.9697599999999996 0.9697600000000001 0.656332 1.0000\n Se Se3 1.0 0.6448839999999999 0.6448840000000006 0.992964 1.0000\n Se Se4 1.0 0.35511599999999993 0.355116 0.007036 1.0000\n Se Se5 1.0 0.030239999999999993 0.030240000000000003 0.343668 1.0000\n Se Se6 1.0 0.6961679999999999 0.6961680000000001 0.6755040000000002 1.0000\n Se Se7 1.0 0.9672179999999998 0.9672180000000004 0.151764 1.0000\n Se Se8 1.0 0.6347819999999997 0.6347820000000003 0.481115 1.0000\n Se Se9 1.0 0.3015340000000001 0.301534 0.814182 1.0000\n Se Se10 1.0 0.698466 0.698466 0.185818 1.0000\n Se Se11 1.0 0.365218 0.36521800000000004 0.518885 1.0000\n Se Se12 1.0 0.03278199999999996 0.03278200000000003 0.848236 1.0000\n Li Li1 1.0 0.220686267 0.220686267 0.4106588830000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf13e762-971c-4e35-8f28-25f84c5d36d6", "mp_id": "mp-694989", "action_prompt": "Insert a Al atom in the line between atoms at indices 42 and 4, and the inserted atom must be 3.15 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Nd10Fe12As12O12\n_chemical_formula_sum \"Sr2 Nd10 Fe12 As12 O12\"\n_cell_length_a 9.178751\n_cell_length_b 10.1941072\n_cell_length_c 11.60651037\n_cell_angle_alpha 73.43616720999998\n_cell_angle_beta 71.52431736\n_cell_angle_gamma 68.78643916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7102410000000002 0.8668889999999999 0.230246 1.0000\n Sr Sr2 1.0 0.28975900000000004 0.133111 0.769754 1.0000\n Nd Nd1 1.0 0.37521 0.8788530000000001 0.060569000000000005 1.0000\n Nd Nd2 1.0 0.9583429999999998 0.11909700000000001 0.105215 1.0000\n Nd Nd3 1.0 0.294276 0.12257 0.269938 1.0000\n Nd Nd4 1.0 0.040869999999999886 0.8782130000000001 0.39505400000000007 1.0000\n Nd Nd5 1.0 0.3737720000000001 0.8807439999999999 0.562329 1.0000\n Nd Nd6 1.0 0.626228 0.11925600000000001 0.4376709999999999 1.0000\n Nd Nd7 1.0 0.9591300000000001 0.12178700000000002 0.604946 1.0000\n Nd Nd8 1.0 0.705724 0.8774299999999999 0.730062 1.0000\n Nd Nd9 1.0 0.04165700000000003 0.880903 0.894785 1.0000\n Nd Nd10 1.0 0.6247899999999998 0.12114699999999996 0.9394310000000001 1.0000\n Fe Fe1 1.0 0.334698 0.499477 0.039477 1.0000\n Fe Fe2 1.0 0.6637819999999999 0.49821599999999994 0.21037500000000003 1.0000\n Fe Fe3 1.0 0.999376 0.500202 0.12441 1.0000\n Fe Fe4 1.0 0.332613 0.498743 0.290524 1.0000\n Fe Fe5 1.0 0.999787 0.499127 0.375258 1.0000\n Fe Fe6 1.0 0.332076 0.501511 0.540412 1.0000\n Fe Fe7 1.0 0.667924 0.498489 0.459588 1.0000\n Fe Fe8 1.0 0.00021300000000003486 0.500873 0.624742 1.0000\n Fe Fe9 1.0 0.667387 0.501257 0.709476 1.0000\n Fe Fe10 1.0 0.0006240000000000296 0.4997979999999999 0.87559 1.0000\n Fe Fe11 1.0 0.336218 0.501784 0.789625 1.0000\n Fe Fe12 1.0 0.6653020000000001 0.5005229999999998 0.9605230000000001 1.0000\n As As1 1.0 0.773872 0.672852 0.012703000000000002 1.0000\n As As2 1.0 0.558411 0.324295 0.153898 1.0000\n As As3 1.0 0.112427 0.671473 0.178432 1.0000\n As As4 1.0 0.44182399999999994 0.672697 0.346508 1.0000\n As As5 1.0 0.892193 0.325411 0.318799 1.0000\n As As6 1.0 0.22503099999999998 0.325851 0.48697000000000007 1.0000\n As As7 1.0 0.774969 0.6741489999999999 0.51303 1.0000\n As As8 1.0 0.10780699999999992 0.6745890000000001 0.681201 1.0000\n As As9 1.0 0.5581760000000006 0.32730300000000007 0.653492 1.0000\n As As10 1.0 0.8875730000000001 0.32852699999999996 0.8215680000000001 1.0000\n As As11 1.0 0.441589 0.6757050000000001 0.8461019999999999 1.0000\n As As12 1.0 0.22612799999999975 0.327148 0.987297 1.0000\n O O1 1.0 0.835357 0.006002 0.034993 1.0000\n O O2 1.0 0.491149 0.0069270000000000035 0.121963 1.0000\n O O3 1.0 0.16722800000000002 0.998591 0.20986 1.0000\n O O4 1.0 0.49094499999999996 0.007042 0.378814 1.0000\n O O5 1.0 0.837836 0.0037259999999999954 0.294446 1.0000\n O O6 1.0 0.164625 0.00115699999999999 0.457167 1.0000\n O O7 1.0 0.835375 0.9988429999999999 0.542833 1.0000\n O O8 1.0 0.16216399999999997 0.996274 0.705554 1.0000\n O O9 1.0 0.509055 0.9929580000000001 0.621186 1.0000\n O O10 1.0 0.8327719999999996 0.0014089999999999968 0.79014 1.0000\n O O11 1.0 0.5088509999999997 0.993073 0.8780370000000001 1.0000\n O O12 1.0 0.16464299999999996 0.993998 0.965007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Nd10Fe12As12O12Al\n_chemical_formula_sum \"Sr2 Nd10 Fe12 As12 O12 Al1\"\n_cell_length_a 9.178751\n_cell_length_b 10.1941072\n_cell_length_c 11.60651037\n_cell_angle_alpha 73.43616720999998\n_cell_angle_beta 71.52431736\n_cell_angle_gamma 68.78643916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7102410000000002 0.8668889999999999 0.230246 1.0000\n Sr Sr2 1.0 0.28975900000000004 0.133111 0.769754 1.0000\n Nd Nd1 1.0 0.37521 0.8788530000000001 0.060569000000000005 1.0000\n Nd Nd2 1.0 0.9583429999999998 0.11909700000000001 0.105215 1.0000\n Nd Nd3 1.0 0.294276 0.12257 0.269938 1.0000\n Nd Nd4 1.0 0.040869999999999886 0.8782130000000001 0.39505400000000007 1.0000\n Nd Nd5 1.0 0.3737720000000001 0.8807439999999999 0.562329 1.0000\n Nd Nd6 1.0 0.626228 0.11925600000000001 0.4376709999999999 1.0000\n Nd Nd7 1.0 0.9591300000000001 0.12178700000000002 0.604946 1.0000\n Nd Nd8 1.0 0.705724 0.8774299999999999 0.730062 1.0000\n Nd Nd9 1.0 0.04165700000000003 0.880903 0.894785 1.0000\n Nd Nd10 1.0 0.6247899999999998 0.12114699999999996 0.9394310000000001 1.0000\n Fe Fe1 1.0 0.334698 0.499477 0.039477 1.0000\n Fe Fe2 1.0 0.6637819999999999 0.49821599999999994 0.21037500000000003 1.0000\n Fe Fe3 1.0 0.999376 0.500202 0.12441 1.0000\n Fe Fe4 1.0 0.332613 0.498743 0.290524 1.0000\n Fe Fe5 1.0 0.999787 0.499127 0.375258 1.0000\n Fe Fe6 1.0 0.332076 0.501511 0.540412 1.0000\n Fe Fe7 1.0 0.667924 0.498489 0.459588 1.0000\n Fe Fe8 1.0 0.00021300000000003486 0.500873 0.624742 1.0000\n Fe Fe9 1.0 0.667387 0.501257 0.709476 1.0000\n Fe Fe10 1.0 0.0006240000000000296 0.4997979999999999 0.87559 1.0000\n Fe Fe11 1.0 0.336218 0.501784 0.789625 1.0000\n Fe Fe12 1.0 0.6653020000000001 0.5005229999999998 0.9605230000000001 1.0000\n As As1 1.0 0.773872 0.672852 0.012703000000000002 1.0000\n As As2 1.0 0.558411 0.324295 0.153898 1.0000\n As As3 1.0 0.112427 0.671473 0.178432 1.0000\n As As4 1.0 0.44182399999999994 0.672697 0.346508 1.0000\n As As5 1.0 0.892193 0.325411 0.318799 1.0000\n As As6 1.0 0.22503099999999998 0.325851 0.48697000000000007 1.0000\n As As7 1.0 0.774969 0.6741489999999999 0.51303 1.0000\n As As8 1.0 0.10780699999999992 0.6745890000000001 0.681201 1.0000\n As As9 1.0 0.5581760000000006 0.32730300000000007 0.653492 1.0000\n As As10 1.0 0.8875730000000001 0.32852699999999996 0.8215680000000001 1.0000\n As As11 1.0 0.441589 0.6757050000000001 0.8461019999999999 1.0000\n As As12 1.0 0.22612799999999975 0.327148 0.987297 1.0000\n O O1 1.0 0.835357 0.006002 0.034993 1.0000\n O O2 1.0 0.491149 0.0069270000000000035 0.121963 1.0000\n O O3 1.0 0.16722800000000002 0.998591 0.20986 1.0000\n O O4 1.0 0.49094499999999996 0.007042 0.378814 1.0000\n O O5 1.0 0.837836 0.0037259999999999954 0.294446 1.0000\n O O6 1.0 0.164625 0.00115699999999999 0.457167 1.0000\n O O7 1.0 0.835375 0.9988429999999999 0.542833 1.0000\n O O8 1.0 0.16216399999999997 0.996274 0.705554 1.0000\n O O9 1.0 0.509055 0.9929580000000001 0.621186 1.0000\n O O10 1.0 0.8327719999999996 0.0014089999999999968 0.79014 1.0000\n O O11 1.0 0.5088509999999997 0.993073 0.8780370000000001 1.0000\n O O12 1.0 0.16464299999999996 0.993998 0.965007 1.0000\n Al Al1 1.0 0.70551124 0.78853748 0.47733820000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4d5b1df-ba9b-48ec-ba5c-ed0378974ae6", "mp_id": "mp-1102445", "action_prompt": "Insert a Cm atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr3Ni9\n_chemical_formula_sum \"Pr3 Ni9\"\n_cell_length_a 5.01960227\n_cell_length_b 5.01960227\n_cell_length_c 8.70414\n_cell_angle_alpha 73.24105786\n_cell_angle_beta 73.24105786\n_cell_angle_gamma 59.999987250000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.13847477 0.13847477000000002 0.5845767 1.0000\n Pr Pr2 1.0 0.8615252299999991 0.86152523 0.4154233 1.0000\n Pr Pr3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.08069065000000006 0.57943071 0.76044993 1.0000\n Ni Ni2 1.0 0.5794307099999999 0.57943071 0.76044993 1.0000\n Ni Ni3 1.0 0.5794307100000001 0.08069064999999997 0.76044993 1.0000\n Ni Ni4 1.0 0.9193093500000001 0.42056928999999993 0.23955007 1.0000\n Ni Ni5 1.0 0.42056929000000004 0.42056928999999993 0.23955007 1.0000\n Ni Ni6 1.0 0.42056929 0.91930935 0.23955007 1.0000\n Ni Ni7 1.0 0.33279999 0.33279999 0.00160104 1.0000\n Ni Ni8 1.0 0.66720001 0.6672000099999998 0.9983989600000001 1.0000\n Ni Ni9 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr3Ni9Cm\n_chemical_formula_sum \"Pr3 Ni9 Cm1\"\n_cell_length_a 5.01960227\n_cell_length_b 5.01960227\n_cell_length_c 8.70414\n_cell_angle_alpha 73.24105786\n_cell_angle_beta 73.24105786\n_cell_angle_gamma 59.999987250000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.13847477 0.13847477000000002 0.5845767 1.0000\n Pr Pr2 1.0 0.8615252299999991 0.86152523 0.4154233 1.0000\n Pr Pr3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.08069065000000006 0.57943071 0.76044993 1.0000\n Ni Ni2 1.0 0.5794307099999999 0.57943071 0.76044993 1.0000\n Ni Ni3 1.0 0.5794307100000001 0.08069064999999997 0.76044993 1.0000\n Ni Ni4 1.0 0.9193093500000001 0.42056928999999993 0.23955007 1.0000\n Ni Ni5 1.0 0.42056929000000004 0.42056928999999993 0.23955007 1.0000\n Ni Ni6 1.0 0.42056929 0.91930935 0.23955007 1.0000\n Ni Ni7 1.0 0.33279999 0.33279999 0.00160104 1.0000\n Ni Ni8 1.0 0.66720001 0.6672000099999998 0.9983989600000001 1.0000\n Ni Ni9 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Cm Cm1 1.0 0.8909373470799996 0.6370786565400001 0.32590382593 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de9fd15e-74fc-4911-a57e-04c67f7f8a6d", "mp_id": "mp-559303", "action_prompt": "Insert a Mt atom in the line between atoms at indices 49 and 45, and the inserted atom must be 1.43 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo4S12N8Cl32\n_chemical_formula_sum \"Mo4 S12 N8 Cl32\"\n_cell_length_a 16.692566\n_cell_length_b 7.676201\n_cell_length_c 12.989569700000002\n_cell_angle_alpha 66.63816147000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.822636 0.06232400000000002 0.789979 1.0000\n Mo Mo2 1.0 0.322636 0.937676 0.710021 1.0000\n Mo Mo3 1.0 0.677364 0.062323999999999984 0.289979 1.0000\n Mo Mo4 1.0 0.177364 0.9376760000000001 0.210021 1.0000\n S S1 1.0 0.34438 0.86308 0.473954 1.0000\n S S2 1.0 0.126354 0.4678159999999998 0.7719650000000002 1.0000\n S S3 1.0 0.626354 0.5321839999999999 0.7280350000000001 1.0000\n S S4 1.0 0.464876 0.3488349999999999 0.7985620000000001 1.0000\n S S5 1.0 0.15562 0.8630800000000001 0.973954 1.0000\n S S6 1.0 0.373646 0.46781599999999995 0.271965 1.0000\n S S7 1.0 0.65562 0.1369199999999999 0.5260460000000001 1.0000\n S S8 1.0 0.84438 0.13692 0.026046 1.0000\n S S9 1.0 0.9648759999999998 0.6511649999999997 0.7014380000000002 1.0000\n S S10 1.0 0.035124 0.348835 0.298562 1.0000\n S S11 1.0 0.873646 0.532184 0.22803500000000004 1.0000\n S S12 1.0 0.535124 0.651165 0.201438 1.0000\n N N1 1.0 0.166348 0.882545 0.088423 1.0000\n N N2 1.0 0.333652 0.8825449999999999 0.588423 1.0000\n N N3 1.0 0.040484 0.546297 0.764444 1.0000\n N N4 1.0 0.9595160000000001 0.4537029999999999 0.235556 1.0000\n N N5 1.0 0.833652 0.11745500000000006 0.911577 1.0000\n N N6 1.0 0.666348 0.11745499999999988 0.41157700000000014 1.0000\n N N7 1.0 0.540484 0.45370299999999997 0.735556 1.0000\n N N8 1.0 0.459516 0.546297 0.264444 1.0000\n Cl Cl1 1.0 0.187439 0.04223599999999999 0.369176 1.0000\n Cl Cl2 1.0 0.958333 0.123286 0.737472 1.0000\n Cl Cl3 1.0 0.683928 0.01992399999999989 0.8082170000000001 1.0000\n Cl Cl4 1.0 0.816072 0.019923999999999976 0.308217 1.0000\n Cl Cl5 1.0 0.541667 0.123286 0.237472 1.0000\n Cl Cl6 1.0 0.8306929999999998 0.48836799999999997 0.381688 1.0000\n Cl Cl7 1.0 0.980873 0.736868 0.533813 1.0000\n Cl Cl8 1.0 0.649983 0.7387070000000001 0.401363 1.0000\n Cl Cl9 1.0 0.9599009999999999 0.250185 0.01689 1.0000\n Cl Cl10 1.0 0.797663 0.38643399999999983 0.6604330000000002 1.0000\n Cl Cl11 1.0 0.519127 0.736868 0.033813 1.0000\n Cl Cl12 1.0 0.041667 0.8767139999999999 0.262528 1.0000\n Cl Cl13 1.0 0.297663 0.6135659999999998 0.8395670000000001 1.0000\n Cl Cl14 1.0 0.702337 0.3864339999999998 0.16043300000000002 1.0000\n Cl Cl15 1.0 0.459901 0.7498149999999998 0.4831100000000001 1.0000\n Cl Cl16 1.0 0.48087299999999994 0.263132 0.966187 1.0000\n Cl Cl17 1.0 0.202337 0.613566 0.339567 1.0000\n Cl Cl18 1.0 0.149983 0.261293 0.098637 1.0000\n Cl Cl19 1.0 0.312561 0.04223600000000002 0.869176 1.0000\n Cl Cl20 1.0 0.669307 0.4883679999999999 0.8816880000000001 1.0000\n Cl Cl21 1.0 0.458333 0.876714 0.762528 1.0000\n Cl Cl22 1.0 0.350017 0.26129299999999994 0.598637 1.0000\n Cl Cl23 1.0 0.183928 0.9800759999999998 0.6917830000000003 1.0000\n Cl Cl24 1.0 0.850017 0.738707 0.901363 1.0000\n Cl Cl25 1.0 0.812561 0.957764 0.630824 1.0000\n Cl Cl26 1.0 0.019127 0.263132 0.466187 1.0000\n Cl Cl27 1.0 0.540099 0.25018499999999994 0.51689 1.0000\n Cl Cl28 1.0 0.040099 0.749815 0.98311 1.0000\n Cl Cl29 1.0 0.687439 0.957764 0.130824 1.0000\n Cl Cl30 1.0 0.169307 0.511632 0.618312 1.0000\n Cl Cl31 1.0 0.316072 0.9800759999999998 0.191783 1.0000\n Cl Cl32 1.0 0.330693 0.511632 0.118312 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo4S12N8Cl32Mt\n_chemical_formula_sum \"Mo4 S12 N8 Cl32 Mt1\"\n_cell_length_a 16.692566\n_cell_length_b 7.676201\n_cell_length_c 12.989569700000002\n_cell_angle_alpha 66.63816147000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.822636 0.06232400000000002 0.789979 1.0000\n Mo Mo2 1.0 0.322636 0.937676 0.710021 1.0000\n Mo Mo3 1.0 0.677364 0.062323999999999984 0.289979 1.0000\n Mo Mo4 1.0 0.177364 0.9376760000000001 0.210021 1.0000\n S S1 1.0 0.34438 0.86308 0.473954 1.0000\n S S2 1.0 0.126354 0.4678159999999998 0.7719650000000002 1.0000\n S S3 1.0 0.626354 0.5321839999999999 0.7280350000000001 1.0000\n S S4 1.0 0.464876 0.3488349999999999 0.7985620000000001 1.0000\n S S5 1.0 0.15562 0.8630800000000001 0.973954 1.0000\n S S6 1.0 0.373646 0.46781599999999995 0.271965 1.0000\n S S7 1.0 0.65562 0.1369199999999999 0.5260460000000001 1.0000\n S S8 1.0 0.84438 0.13692 0.026046 1.0000\n S S9 1.0 0.9648759999999998 0.6511649999999997 0.7014380000000002 1.0000\n S S10 1.0 0.035124 0.348835 0.298562 1.0000\n S S11 1.0 0.873646 0.532184 0.22803500000000004 1.0000\n S S12 1.0 0.535124 0.651165 0.201438 1.0000\n N N1 1.0 0.166348 0.882545 0.088423 1.0000\n N N2 1.0 0.333652 0.8825449999999999 0.588423 1.0000\n N N3 1.0 0.040484 0.546297 0.764444 1.0000\n N N4 1.0 0.9595160000000001 0.4537029999999999 0.235556 1.0000\n N N5 1.0 0.833652 0.11745500000000006 0.911577 1.0000\n N N6 1.0 0.666348 0.11745499999999988 0.41157700000000014 1.0000\n N N7 1.0 0.540484 0.45370299999999997 0.735556 1.0000\n N N8 1.0 0.459516 0.546297 0.264444 1.0000\n Cl Cl1 1.0 0.187439 0.04223599999999999 0.369176 1.0000\n Cl Cl2 1.0 0.958333 0.123286 0.737472 1.0000\n Cl Cl3 1.0 0.683928 0.01992399999999989 0.8082170000000001 1.0000\n Cl Cl4 1.0 0.816072 0.019923999999999976 0.308217 1.0000\n Cl Cl5 1.0 0.541667 0.123286 0.237472 1.0000\n Cl Cl6 1.0 0.8306929999999998 0.48836799999999997 0.381688 1.0000\n Cl Cl7 1.0 0.980873 0.736868 0.533813 1.0000\n Cl Cl8 1.0 0.649983 0.7387070000000001 0.401363 1.0000\n Cl Cl9 1.0 0.9599009999999999 0.250185 0.01689 1.0000\n Cl Cl10 1.0 0.797663 0.38643399999999983 0.6604330000000002 1.0000\n Cl Cl11 1.0 0.519127 0.736868 0.033813 1.0000\n Cl Cl12 1.0 0.041667 0.8767139999999999 0.262528 1.0000\n Cl Cl13 1.0 0.297663 0.6135659999999998 0.8395670000000001 1.0000\n Cl Cl14 1.0 0.702337 0.3864339999999998 0.16043300000000002 1.0000\n Cl Cl15 1.0 0.459901 0.7498149999999998 0.4831100000000001 1.0000\n Cl Cl16 1.0 0.48087299999999994 0.263132 0.966187 1.0000\n Cl Cl17 1.0 0.202337 0.613566 0.339567 1.0000\n Cl Cl18 1.0 0.149983 0.261293 0.098637 1.0000\n Cl Cl19 1.0 0.312561 0.04223600000000002 0.869176 1.0000\n Cl Cl20 1.0 0.669307 0.4883679999999999 0.8816880000000001 1.0000\n Cl Cl21 1.0 0.458333 0.876714 0.762528 1.0000\n Cl Cl22 1.0 0.350017 0.26129299999999994 0.598637 1.0000\n Cl Cl23 1.0 0.183928 0.9800759999999998 0.6917830000000003 1.0000\n Cl Cl24 1.0 0.850017 0.738707 0.901363 1.0000\n Cl Cl25 1.0 0.812561 0.957764 0.630824 1.0000\n Cl Cl26 1.0 0.019127 0.263132 0.466187 1.0000\n Cl Cl27 1.0 0.540099 0.25018499999999994 0.51689 1.0000\n Cl Cl28 1.0 0.040099 0.749815 0.98311 1.0000\n Cl Cl29 1.0 0.687439 0.957764 0.130824 1.0000\n Cl Cl30 1.0 0.169307 0.511632 0.618312 1.0000\n Cl Cl31 1.0 0.316072 0.9800759999999998 0.191783 1.0000\n Cl Cl32 1.0 0.330693 0.511632 0.118312 1.0000\n Mt Mt1 1.0 0.10085683 0.26267776699999995 0.49890215 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28e6b9a2-4c4c-463d-b0b0-8deaaa698287", "mp_id": "mp-752", "action_prompt": "Insert a La atom in the line between atoms at indices 38 and 34, and the inserted atom must be 11.62 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn30Si52\n_chemical_formula_sum \"Mn30 Si52\"\n_cell_length_a 5.49601688\n_cell_length_b 5.49601714\n_cell_length_c 32.7908174\n_cell_angle_alpha 94.80726195\n_cell_angle_beta 94.80726148\n_cell_angle_gamma 90.00000368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.21529099999999993 0.7152910000000001 0.43058199999999985 1.0000\n Mn Mn2 1.0 0.284709 0.7847090000000001 0.569418 1.0000\n Mn Mn3 1.0 0.534709 0.534709 0.069418 1.0000\n Mn Mn4 1.0 0.465291 0.46529100000000007 0.930582 1.0000\n Mn Mn5 1.0 0.151113 0.651113 0.302227 1.0000\n Mn Mn6 1.0 0.34888699999999995 0.848887 0.697773 1.0000\n Mn Mn7 1.0 0.598887 0.598887 0.197773 1.0000\n Mn Mn8 1.0 0.401113 0.401113 0.802227 1.0000\n Mn Mn9 1.0 0.081771 0.581771 0.163541 1.0000\n Mn Mn10 1.0 0.41822899999999996 0.918229 0.836459 1.0000\n Mn Mn11 1.0 0.668229 0.668229 0.336459 1.0000\n Mn Mn12 1.0 0.3317709999999998 0.3317709999999999 0.6635409999999997 1.0000\n Mn Mn13 1.0 0.0173 0.517301 0.034601 1.0000\n Mn Mn14 1.0 0.4827 0.9826990000000002 0.965399 1.0000\n Mn Mn15 1.0 0.732699 0.732699 0.465399 1.0000\n Mn Mn16 1.0 0.2673 0.2673 0.534601 1.0000\n Mn Mn17 1.0 0.948869 0.448869 0.897737 1.0000\n Mn Mn18 1.0 0.551131 0.051131 0.102263 1.0000\n Mn Mn19 1.0 0.801131 0.801131 0.602263 1.0000\n Mn Mn20 1.0 0.198869 0.198869 0.397737 1.0000\n Mn Mn21 1.0 0.8836449999999999 0.383645 0.767288 1.0000\n Mn Mn22 1.0 0.6163549999999999 0.11635500000000001 0.232712 1.0000\n Mn Mn23 1.0 0.8663549999999999 0.8663549999999999 0.7327119999999997 1.0000\n Mn Mn24 1.0 0.133645 0.133645 0.267288 1.0000\n Mn Mn25 1.0 0.8162579999999999 0.316258 0.632515 1.0000\n Mn Mn26 1.0 0.683742 0.1837419999999999 0.36748499999999984 1.0000\n Mn Mn27 1.0 0.933742 0.9337420000000001 0.867485 1.0000\n Mn Mn28 1.0 0.066258 0.066258 0.132515 1.0000\n Mn Mn29 1.0 0.75 0.25 0.4999999999999999 1.0000\n Mn Mn30 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.375 0.7783660000000001 0.25 1.0000\n Si Si2 1.0 0.5283659999999999 0.6250000000000001 0.75 1.0000\n Si Si3 1.0 0.22163399999999986 0.12500000000000014 0.75 1.0000\n Si Si4 1.0 0.875 0.4716340000000001 0.25 1.0000\n Si Si5 1.0 0.6431839999999999 0.20113099999999987 0.7087769999999997 1.0000\n Si Si6 1.0 0.06559299999999983 0.5076459999999999 0.7087769999999997 1.0000\n Si Si7 1.0 0.257646 0.3155930000000001 0.208777 1.0000\n Si Si8 1.0 0.7988689999999998 0.934407 0.291223 1.0000\n Si Si9 1.0 0.4923539999999999 0.356816 0.291223 1.0000\n Si Si10 1.0 0.10681600000000012 0.742354 0.791223 1.0000\n Si Si11 1.0 0.6844070000000001 0.048869000000000024 0.791223 1.0000\n Si Si12 1.0 0.951131 0.893184 0.208777 1.0000\n Si Si13 1.0 0.991717 0.019585 0.670622 1.0000\n Si Si14 1.0 0.678905 0.651038 0.670622 1.0000\n Si Si15 1.0 0.40103799999999995 0.928905 0.170622 1.0000\n Si Si16 1.0 0.9804149999999998 0.321095 0.3293779999999999 1.0000\n Si Si17 1.0 0.34896199999999994 0.008282999999999945 0.3293779999999999 1.0000\n Si Si18 1.0 0.758283 0.598962 0.829378 1.0000\n Si Si19 1.0 0.07109499999999999 0.230415 0.829378 1.0000\n Si Si20 1.0 0.7695849999999999 0.24171700000000004 0.170622 1.0000\n Si Si21 1.0 0.484646 0.979838 0.63396 1.0000\n Si Si22 1.0 0.149314 0.654121 0.63396 1.0000\n Si Si23 1.0 0.404121 0.39931400000000006 0.1339599999999999 1.0000\n Si Si24 1.0 0.020162000000000017 0.8506860000000002 0.36604 1.0000\n Si Si25 1.0 0.345879 0.515354 0.36604 1.0000\n Si Si26 1.0 0.26535399999999987 0.595879 0.86604 1.0000\n Si Si27 1.0 0.6006859999999999 0.27016199999999996 0.86604 1.0000\n Si Si28 1.0 0.729838 0.7346460000000001 0.1339599999999999 1.0000\n Si Si29 1.0 0.1230319999999999 0.14009800000000003 0.59753 1.0000\n Si Si30 1.0 0.4745 0.457432 0.59753 1.0000\n Si Si31 1.0 0.664059 0.240548 0.020802 1.0000\n Si Si32 1.0 0.21974500000000002 0.33594100000000016 0.979198 1.0000\n Si Si33 1.0 0.759452 0.643257 0.979198 1.0000\n Si Si34 1.0 0.393257 0.009451999999999986 0.479198 1.0000\n Si Si35 1.0 0.085941 0.469745 0.479198 1.0000\n Si Si36 1.0 0.356743 0.780255 0.020802 1.0000\n Si Si37 1.0 0.5302549999999999 0.606743 0.520802 1.0000\n Si Si38 1.0 0.9905479999999999 0.9140590000000001 0.520802 1.0000\n Si Si39 1.0 0.832417 0.875558 0.060384 1.0000\n Si Si40 1.0 0.815174 0.167583 0.939616 1.0000\n Si Si41 1.0 0.12444199999999987 0.772033 0.939616 1.0000\n Si Si42 1.0 0.522033 0.374442 0.439616 1.0000\n Si Si43 1.0 0.917583 0.06517400000000001 0.439616 1.0000\n Si Si44 1.0 0.227967 0.184826 0.060384 1.0000\n Si Si45 1.0 0.9348259999999998 0.477967 0.560384 1.0000\n Si Si46 1.0 0.625558 0.082417 0.560384 1.0000\n Si Si47 1.0 0.8900979999999998 0.373032 0.09753 1.0000\n Si Si48 1.0 0.27549999999999997 0.10990199999999997 0.90247 1.0000\n Si Si49 1.0 0.626968 0.792568 0.90247 1.0000\n Si Si50 1.0 0.542568 0.876968 0.40247 1.0000\n Si Si51 1.0 0.859902 0.5255 0.40247 1.0000\n Si Si52 1.0 0.20743199999999998 0.7245 0.09753 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn30Si52La\n_chemical_formula_sum \"Mn30 Si52 La1\"\n_cell_length_a 5.49601688\n_cell_length_b 5.49601714\n_cell_length_c 32.7908174\n_cell_angle_alpha 94.80726195\n_cell_angle_beta 94.80726148\n_cell_angle_gamma 90.00000368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.21529099999999993 0.7152910000000001 0.43058199999999985 1.0000\n Mn Mn2 1.0 0.284709 0.7847090000000001 0.569418 1.0000\n Mn Mn3 1.0 0.534709 0.534709 0.069418 1.0000\n Mn Mn4 1.0 0.465291 0.46529100000000007 0.930582 1.0000\n Mn Mn5 1.0 0.151113 0.651113 0.302227 1.0000\n Mn Mn6 1.0 0.34888699999999995 0.848887 0.697773 1.0000\n Mn Mn7 1.0 0.598887 0.598887 0.197773 1.0000\n Mn Mn8 1.0 0.401113 0.401113 0.802227 1.0000\n Mn Mn9 1.0 0.081771 0.581771 0.163541 1.0000\n Mn Mn10 1.0 0.41822899999999996 0.918229 0.836459 1.0000\n Mn Mn11 1.0 0.668229 0.668229 0.336459 1.0000\n Mn Mn12 1.0 0.3317709999999998 0.3317709999999999 0.6635409999999997 1.0000\n Mn Mn13 1.0 0.0173 0.517301 0.034601 1.0000\n Mn Mn14 1.0 0.4827 0.9826990000000002 0.965399 1.0000\n Mn Mn15 1.0 0.732699 0.732699 0.465399 1.0000\n Mn Mn16 1.0 0.2673 0.2673 0.534601 1.0000\n Mn Mn17 1.0 0.948869 0.448869 0.897737 1.0000\n Mn Mn18 1.0 0.551131 0.051131 0.102263 1.0000\n Mn Mn19 1.0 0.801131 0.801131 0.602263 1.0000\n Mn Mn20 1.0 0.198869 0.198869 0.397737 1.0000\n Mn Mn21 1.0 0.8836449999999999 0.383645 0.767288 1.0000\n Mn Mn22 1.0 0.6163549999999999 0.11635500000000001 0.232712 1.0000\n Mn Mn23 1.0 0.8663549999999999 0.8663549999999999 0.7327119999999997 1.0000\n Mn Mn24 1.0 0.133645 0.133645 0.267288 1.0000\n Mn Mn25 1.0 0.8162579999999999 0.316258 0.632515 1.0000\n Mn Mn26 1.0 0.683742 0.1837419999999999 0.36748499999999984 1.0000\n Mn Mn27 1.0 0.933742 0.9337420000000001 0.867485 1.0000\n Mn Mn28 1.0 0.066258 0.066258 0.132515 1.0000\n Mn Mn29 1.0 0.75 0.25 0.4999999999999999 1.0000\n Mn Mn30 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.375 0.7783660000000001 0.25 1.0000\n Si Si2 1.0 0.5283659999999999 0.6250000000000001 0.75 1.0000\n Si Si3 1.0 0.22163399999999986 0.12500000000000014 0.75 1.0000\n Si Si4 1.0 0.875 0.4716340000000001 0.25 1.0000\n Si Si5 1.0 0.6431839999999999 0.20113099999999987 0.7087769999999997 1.0000\n Si Si6 1.0 0.06559299999999983 0.5076459999999999 0.7087769999999997 1.0000\n Si Si7 1.0 0.257646 0.3155930000000001 0.208777 1.0000\n Si Si8 1.0 0.7988689999999998 0.934407 0.291223 1.0000\n Si Si9 1.0 0.4923539999999999 0.356816 0.291223 1.0000\n Si Si10 1.0 0.10681600000000012 0.742354 0.791223 1.0000\n Si Si11 1.0 0.6844070000000001 0.048869000000000024 0.791223 1.0000\n Si Si12 1.0 0.951131 0.893184 0.208777 1.0000\n Si Si13 1.0 0.991717 0.019585 0.670622 1.0000\n Si Si14 1.0 0.678905 0.651038 0.670622 1.0000\n Si Si15 1.0 0.40103799999999995 0.928905 0.170622 1.0000\n Si Si16 1.0 0.9804149999999998 0.321095 0.3293779999999999 1.0000\n Si Si17 1.0 0.34896199999999994 0.008282999999999945 0.3293779999999999 1.0000\n Si Si18 1.0 0.758283 0.598962 0.829378 1.0000\n Si Si19 1.0 0.07109499999999999 0.230415 0.829378 1.0000\n Si Si20 1.0 0.7695849999999999 0.24171700000000004 0.170622 1.0000\n Si Si21 1.0 0.484646 0.979838 0.63396 1.0000\n Si Si22 1.0 0.149314 0.654121 0.63396 1.0000\n Si Si23 1.0 0.404121 0.39931400000000006 0.1339599999999999 1.0000\n Si Si24 1.0 0.020162000000000017 0.8506860000000002 0.36604 1.0000\n Si Si25 1.0 0.345879 0.515354 0.36604 1.0000\n Si Si26 1.0 0.26535399999999987 0.595879 0.86604 1.0000\n Si Si27 1.0 0.6006859999999999 0.27016199999999996 0.86604 1.0000\n Si Si28 1.0 0.729838 0.7346460000000001 0.1339599999999999 1.0000\n Si Si29 1.0 0.1230319999999999 0.14009800000000003 0.59753 1.0000\n Si Si30 1.0 0.4745 0.457432 0.59753 1.0000\n Si Si31 1.0 0.664059 0.240548 0.020802 1.0000\n Si Si32 1.0 0.21974500000000002 0.33594100000000016 0.979198 1.0000\n Si Si33 1.0 0.759452 0.643257 0.979198 1.0000\n Si Si34 1.0 0.393257 0.009451999999999986 0.479198 1.0000\n Si Si35 1.0 0.085941 0.469745 0.479198 1.0000\n Si Si36 1.0 0.356743 0.780255 0.020802 1.0000\n Si Si37 1.0 0.5302549999999999 0.606743 0.520802 1.0000\n Si Si38 1.0 0.9905479999999999 0.9140590000000001 0.520802 1.0000\n Si Si39 1.0 0.832417 0.875558 0.060384 1.0000\n Si Si40 1.0 0.815174 0.167583 0.939616 1.0000\n Si Si41 1.0 0.12444199999999987 0.772033 0.939616 1.0000\n Si Si42 1.0 0.522033 0.374442 0.439616 1.0000\n Si Si43 1.0 0.917583 0.06517400000000001 0.439616 1.0000\n Si Si44 1.0 0.227967 0.184826 0.060384 1.0000\n Si Si45 1.0 0.9348259999999998 0.477967 0.560384 1.0000\n Si Si46 1.0 0.625558 0.082417 0.560384 1.0000\n Si Si47 1.0 0.8900979999999998 0.373032 0.09753 1.0000\n Si Si48 1.0 0.27549999999999997 0.10990199999999997 0.90247 1.0000\n Si Si49 1.0 0.626968 0.792568 0.90247 1.0000\n Si Si50 1.0 0.542568 0.876968 0.40247 1.0000\n Si Si51 1.0 0.859902 0.5255 0.40247 1.0000\n Si Si52 1.0 0.20743199999999998 0.7245 0.09753 1.0000\n La La1 1.0 0.6198053499999998 0.22526217499999993 0.6440561299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05c05224-cb39-404d-9596-b02aa665f2d8", "mp_id": "mp-13211", "action_prompt": "Insert a Yb atom in the line between atoms at indices 17 and 4, and the inserted atom must be 0.73 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Te4O14\n_chemical_formula_sum \"Ag4 Te4 O14\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Te4O14Yb\n_chemical_formula_sum \"Ag4 Te4 O14 Yb1\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n Yb Yb1 1.0 0.42492200093000004 0.7102528168900001 0.55566902446 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af42dce7-5fd1-40c2-b5e4-d624b4eece58", "mp_id": "mp-1246483", "action_prompt": "Insert a Ru atom in the line between atoms at indices 18 and 10, and the inserted atom must be 3.03 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Re2N8\n_chemical_formula_sum \"Li12 Re2 N8\"\n_cell_length_a 6.739893\n_cell_length_b 6.739893\n_cell_length_c 4.877962\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.601328 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.898672 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.398672 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.101328 1.0000\n Li Li5 1.0 0.211728 0.211728 0.4999999999999999 1.0000\n Li Li6 1.0 0.7882720000000001 0.7882720000000001 0.4999999999999999 1.0000\n Li Li7 1.0 0.7117279999999999 0.7117279999999999 0.0 1.0000\n Li Li8 1.0 0.288272 0.288272 0.0 1.0000\n Li Li9 1.0 0.7882720000000001 0.211728 0.4999999999999999 1.0000\n Li Li10 1.0 0.211728 0.7882720000000001 0.4999999999999999 1.0000\n Li Li11 1.0 0.288272 0.7117279999999999 0.0 1.0000\n Li Li12 1.0 0.7117279999999999 0.288272 0.0 1.0000\n Re Re1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.253236 0.49999999999999994 0.316053 1.0000\n N N2 1.0 0.746764 0.49999999999999994 0.316053 1.0000\n N N3 1.0 0.753236 0.0 0.183947 1.0000\n N N4 1.0 0.24676399999999998 0.0 0.183947 1.0000\n N N5 1.0 0.49999999999999994 0.253236 0.683947 1.0000\n N N6 1.0 0.49999999999999994 0.746764 0.683947 1.0000\n N N7 1.0 0.0 0.753236 0.816053 1.0000\n N N8 1.0 0.0 0.24676399999999998 0.816053 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Re2N8Ru\n_chemical_formula_sum \"Li12 Re2 N8 Ru1\"\n_cell_length_a 6.739893\n_cell_length_b 6.739893\n_cell_length_c 4.877962\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.601328 1.0000\n Li Li2 1.0 0.49999999999999994 0.0 0.898672 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.398672 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.101328 1.0000\n Li Li5 1.0 0.211728 0.211728 0.4999999999999999 1.0000\n Li Li6 1.0 0.7882720000000001 0.7882720000000001 0.4999999999999999 1.0000\n Li Li7 1.0 0.7117279999999999 0.7117279999999999 0.0 1.0000\n Li Li8 1.0 0.288272 0.288272 0.0 1.0000\n Li Li9 1.0 0.7882720000000001 0.211728 0.4999999999999999 1.0000\n Li Li10 1.0 0.211728 0.7882720000000001 0.4999999999999999 1.0000\n Li Li11 1.0 0.288272 0.7117279999999999 0.0 1.0000\n Li Li12 1.0 0.7117279999999999 0.288272 0.0 1.0000\n Re Re1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.253236 0.49999999999999994 0.316053 1.0000\n N N2 1.0 0.746764 0.49999999999999994 0.316053 1.0000\n N N3 1.0 0.753236 0.0 0.183947 1.0000\n N N4 1.0 0.24676399999999998 0.0 0.183947 1.0000\n N N5 1.0 0.49999999999999994 0.253236 0.683947 1.0000\n N N6 1.0 0.49999999999999994 0.746764 0.683947 1.0000\n N N7 1.0 0.0 0.753236 0.816053 1.0000\n N N8 1.0 0.0 0.24676399999999998 0.816053 1.0000\n Ru Ru1 1.0 0.36555272 0.54437842 0.24964065499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc7f7bd2-cacf-441d-a150-4627a1073615", "mp_id": "mp-27148", "action_prompt": "Insert a Zn atom in the line between atoms at indices 21 and 7, and the inserted atom must be 6.24 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8P16\n_chemical_formula_sum \"Be8 P16\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8P16Zn\n_chemical_formula_sum \"Be8 P16 Zn1\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n Zn Zn1 1.0 0.88554281468 0.7492003168800003 0.70249153772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14c84ee5-4fb5-4277-b4e5-74d84505a0a3", "mp_id": "mp-559136", "action_prompt": "Insert a Pa atom in the line between atoms at indices 43 and 12, and the inserted atom must be 8.62 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4H32N8O40\n_chemical_formula_sum \"Ca4 H32 N8 O40\"\n_cell_length_a 9.08121717\n_cell_length_b 6.04514035\n_cell_length_c 14.66438184\n_cell_angle_alpha 73.16406171\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.41244008999999987 0.8210111800000002 0.63628138 1.0000\n Ca Ca2 1.0 0.08755991 0.82101118 0.13628138 1.0000\n Ca Ca3 1.0 0.58755991 0.17898882 0.36371862 1.0000\n Ca Ca4 1.0 0.9124400899999999 0.17898882000000005 0.86371862 1.0000\n H H1 1.0 0.28165116999999995 0.26333728 0.11109338 1.0000\n H H2 1.0 0.3668426 0.54743894 0.15106005 1.0000\n H H3 1.0 0.6375512699999999 0.9019767499999999 0.9366006100000001 1.0000\n H H4 1.0 0.59918805 0.8900437000000001 0.23175103 1.0000\n H H5 1.0 0.09918804999999997 0.10995629999999999 0.26824897 1.0000\n H H6 1.0 0.58989679 0.56920129 0.52105297 1.0000\n H H7 1.0 0.6770202099999999 0.35038365999999993 0.95525219 1.0000\n H H8 1.0 0.3894951299999999 0.56137302 0.37139991 1.0000\n H H9 1.0 0.36244872999999983 0.09802324999999999 0.06339939 1.0000\n H H10 1.0 0.8894951299999999 0.43862698 0.12860009 1.0000\n H H11 1.0 0.13755127 0.09802324999999995 0.56339939 1.0000\n H H12 1.0 0.43694139 0.97927798 0.22412539 1.0000\n H H13 1.0 0.3229797899999999 0.64961634 0.04474781 1.0000\n H H14 1.0 0.2183488299999999 0.2633372800000001 0.61109338 1.0000\n H H15 1.0 0.8668426 0.45256105999999996 0.34893995000000005 1.0000\n H H16 1.0 0.11050486999999999 0.56137302 0.87139991 1.0000\n H H17 1.0 0.78165117 0.7366627199999999 0.38890662 1.0000\n H H18 1.0 0.86244873 0.9019767499999999 0.43660061 1.0000\n H H19 1.0 0.71834883 0.73666272 0.88890662 1.0000\n H H20 1.0 0.91010321 0.56920129 0.02105297 1.0000\n H H21 1.0 0.90081195 0.8900437000000001 0.73175103 1.0000\n H H22 1.0 0.82297979 0.35038365999999993 0.45525219 1.0000\n H H23 1.0 0.6331574 0.45256105999999996 0.84893995 1.0000\n H H24 1.0 0.56305861 0.02072202000000001 0.77587461 1.0000\n H H25 1.0 0.9369413899999999 0.02072202000000001 0.27587461 1.0000\n H H26 1.0 0.08989678999999996 0.43079871 0.97894703 1.0000\n H H27 1.0 0.41010321 0.43079871000000003 0.4789470300000001 1.0000\n H H28 1.0 0.06305861 0.9792779799999999 0.72412539 1.0000\n H H29 1.0 0.6105048699999999 0.43862698000000006 0.62860009 1.0000\n H H30 1.0 0.17702021 0.64961634 0.54474781 1.0000\n H H31 1.0 0.1331574 0.5474389400000002 0.65106005 1.0000\n H H32 1.0 0.40081195 0.10995630000000002 0.76824897 1.0000\n N N1 1.0 0.37508236999999994 0.5464335100000002 0.8367788 1.0000\n N N2 1.0 0.87508237 0.45356648999999993 0.6632212 1.0000\n N N3 1.0 0.6249176299999999 0.45356649 0.1632212 1.0000\n N N4 1.0 0.73790283 0.9908003299999998 0.59043036 1.0000\n N N5 1.0 0.76209717 0.99080033 0.09043036 1.0000\n N N6 1.0 0.26209717 0.009199669999999983 0.40956964 1.0000\n N N7 1.0 0.12491762999999999 0.54643351 0.33677880000000004 1.0000\n N N8 1.0 0.23790283 0.00919966999999991 0.9095696400000001 1.0000\n O O1 1.0 0.63996167 0.06792494 0.05623908 1.0000\n O O2 1.0 0.47865939999999996 0.058263459999999996 0.73329181 1.0000\n O O3 1.0 0.37972284 0.45345951000000007 0.92362823 1.0000\n O O4 1.0 0.9556723799999999 0.5424604199999999 0.08289675 1.0000\n O O5 1.0 0.72600307 0.85373155 0.67241328 1.0000\n O O6 1.0 0.71777756 0.43371364999999995 0.8930779400000001 1.0000\n O O7 1.0 0.36003833 0.9320750599999998 0.94376092 1.0000\n O O8 1.0 0.20634278999999997 0.09915138999999999 0.61394786 1.0000\n O O9 1.0 0.23304557999999997 0.6686072 0.29658123 1.0000\n O O10 1.0 0.5213406 0.9417365400000001 0.26670819 1.0000\n O O11 1.0 0.7822224399999996 0.43371365000000023 0.39307794 1.0000\n O O12 1.0 0.54432762 0.54246042 0.58289675 1.0000\n O O13 1.0 0.12083275 0.94909278 0.9589748 1.0000\n O O14 1.0 0.8600383299999997 0.06792494000000003 0.55623908 1.0000\n O O15 1.0 0.12027716 0.45345951 0.42362823 1.0000\n O O16 1.0 0.04432762 0.45753958000000006 0.91710325 1.0000\n O O17 1.0 0.01872356 0.5243848400000002 0.28262793 1.0000\n O O18 1.0 0.26695442 0.6686071999999998 0.7965812300000003 1.0000\n O O19 1.0 0.3791672499999999 0.94909278 0.4589748 1.0000\n O O20 1.0 0.13996166999999998 0.93207506 0.44376092 1.0000\n O O21 1.0 0.0213406 0.058263459999999996 0.23329181 1.0000\n O O22 1.0 0.62027716 0.54654049 0.07637177 1.0000\n O O23 1.0 0.76695442 0.33139280000000004 0.70341877 1.0000\n O O24 1.0 0.9786594 0.9417365400000001 0.76670819 1.0000\n O O25 1.0 0.70634279 0.9008486100000003 0.88605214 1.0000\n O O26 1.0 0.8797228399999998 0.54654049 0.57637177 1.0000\n O O27 1.0 0.2936572099999999 0.09915139000000003 0.11394786 1.0000\n O O28 1.0 0.8791672499999998 0.050907219999999996 0.0410252 1.0000\n O O29 1.0 0.7739969299999998 0.85373155 0.17241328 1.0000\n O O30 1.0 0.28222244 0.56628635 0.10692206 1.0000\n O O31 1.0 0.45567237999999993 0.45753958000000006 0.41710325 1.0000\n O O32 1.0 0.51872356 0.4756151600000001 0.21737207 1.0000\n O O33 1.0 0.48127644 0.52438484 0.78262793 1.0000\n O O34 1.0 0.21777756 0.56628635 0.60692206 1.0000\n O O35 1.0 0.22600307 0.1462684499999999 0.8275867200000001 1.0000\n O O36 1.0 0.98127644 0.47561516000000015 0.71737207 1.0000\n O O37 1.0 0.73304558 0.3313928 0.20341877 1.0000\n O O38 1.0 0.27399693 0.14626845000000002 0.32758672 1.0000\n O O39 1.0 0.62083275 0.05090722000000003 0.5410252 1.0000\n O O40 1.0 0.7936572099999999 0.9008486100000003 0.38605214 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4H32N8O40Pa\n_chemical_formula_sum \"Ca4 H32 N8 O40 Pa1\"\n_cell_length_a 9.08121717\n_cell_length_b 6.04514035\n_cell_length_c 14.66438184\n_cell_angle_alpha 73.16406171\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.41244008999999987 0.8210111800000002 0.63628138 1.0000\n Ca Ca2 1.0 0.08755991 0.82101118 0.13628138 1.0000\n Ca Ca3 1.0 0.58755991 0.17898882 0.36371862 1.0000\n Ca Ca4 1.0 0.9124400899999999 0.17898882000000005 0.86371862 1.0000\n H H1 1.0 0.28165116999999995 0.26333728 0.11109338 1.0000\n H H2 1.0 0.3668426 0.54743894 0.15106005 1.0000\n H H3 1.0 0.6375512699999999 0.9019767499999999 0.9366006100000001 1.0000\n H H4 1.0 0.59918805 0.8900437000000001 0.23175103 1.0000\n H H5 1.0 0.09918804999999997 0.10995629999999999 0.26824897 1.0000\n H H6 1.0 0.58989679 0.56920129 0.52105297 1.0000\n H H7 1.0 0.6770202099999999 0.35038365999999993 0.95525219 1.0000\n H H8 1.0 0.3894951299999999 0.56137302 0.37139991 1.0000\n H H9 1.0 0.36244872999999983 0.09802324999999999 0.06339939 1.0000\n H H10 1.0 0.8894951299999999 0.43862698 0.12860009 1.0000\n H H11 1.0 0.13755127 0.09802324999999995 0.56339939 1.0000\n H H12 1.0 0.43694139 0.97927798 0.22412539 1.0000\n H H13 1.0 0.3229797899999999 0.64961634 0.04474781 1.0000\n H H14 1.0 0.2183488299999999 0.2633372800000001 0.61109338 1.0000\n H H15 1.0 0.8668426 0.45256105999999996 0.34893995000000005 1.0000\n H H16 1.0 0.11050486999999999 0.56137302 0.87139991 1.0000\n H H17 1.0 0.78165117 0.7366627199999999 0.38890662 1.0000\n H H18 1.0 0.86244873 0.9019767499999999 0.43660061 1.0000\n H H19 1.0 0.71834883 0.73666272 0.88890662 1.0000\n H H20 1.0 0.91010321 0.56920129 0.02105297 1.0000\n H H21 1.0 0.90081195 0.8900437000000001 0.73175103 1.0000\n H H22 1.0 0.82297979 0.35038365999999993 0.45525219 1.0000\n H H23 1.0 0.6331574 0.45256105999999996 0.84893995 1.0000\n H H24 1.0 0.56305861 0.02072202000000001 0.77587461 1.0000\n H H25 1.0 0.9369413899999999 0.02072202000000001 0.27587461 1.0000\n H H26 1.0 0.08989678999999996 0.43079871 0.97894703 1.0000\n H H27 1.0 0.41010321 0.43079871000000003 0.4789470300000001 1.0000\n H H28 1.0 0.06305861 0.9792779799999999 0.72412539 1.0000\n H H29 1.0 0.6105048699999999 0.43862698000000006 0.62860009 1.0000\n H H30 1.0 0.17702021 0.64961634 0.54474781 1.0000\n H H31 1.0 0.1331574 0.5474389400000002 0.65106005 1.0000\n H H32 1.0 0.40081195 0.10995630000000002 0.76824897 1.0000\n N N1 1.0 0.37508236999999994 0.5464335100000002 0.8367788 1.0000\n N N2 1.0 0.87508237 0.45356648999999993 0.6632212 1.0000\n N N3 1.0 0.6249176299999999 0.45356649 0.1632212 1.0000\n N N4 1.0 0.73790283 0.9908003299999998 0.59043036 1.0000\n N N5 1.0 0.76209717 0.99080033 0.09043036 1.0000\n N N6 1.0 0.26209717 0.009199669999999983 0.40956964 1.0000\n N N7 1.0 0.12491762999999999 0.54643351 0.33677880000000004 1.0000\n N N8 1.0 0.23790283 0.00919966999999991 0.9095696400000001 1.0000\n O O1 1.0 0.63996167 0.06792494 0.05623908 1.0000\n O O2 1.0 0.47865939999999996 0.058263459999999996 0.73329181 1.0000\n O O3 1.0 0.37972284 0.45345951000000007 0.92362823 1.0000\n O O4 1.0 0.9556723799999999 0.5424604199999999 0.08289675 1.0000\n O O5 1.0 0.72600307 0.85373155 0.67241328 1.0000\n O O6 1.0 0.71777756 0.43371364999999995 0.8930779400000001 1.0000\n O O7 1.0 0.36003833 0.9320750599999998 0.94376092 1.0000\n O O8 1.0 0.20634278999999997 0.09915138999999999 0.61394786 1.0000\n O O9 1.0 0.23304557999999997 0.6686072 0.29658123 1.0000\n O O10 1.0 0.5213406 0.9417365400000001 0.26670819 1.0000\n O O11 1.0 0.7822224399999996 0.43371365000000023 0.39307794 1.0000\n O O12 1.0 0.54432762 0.54246042 0.58289675 1.0000\n O O13 1.0 0.12083275 0.94909278 0.9589748 1.0000\n O O14 1.0 0.8600383299999997 0.06792494000000003 0.55623908 1.0000\n O O15 1.0 0.12027716 0.45345951 0.42362823 1.0000\n O O16 1.0 0.04432762 0.45753958000000006 0.91710325 1.0000\n O O17 1.0 0.01872356 0.5243848400000002 0.28262793 1.0000\n O O18 1.0 0.26695442 0.6686071999999998 0.7965812300000003 1.0000\n O O19 1.0 0.3791672499999999 0.94909278 0.4589748 1.0000\n O O20 1.0 0.13996166999999998 0.93207506 0.44376092 1.0000\n O O21 1.0 0.0213406 0.058263459999999996 0.23329181 1.0000\n O O22 1.0 0.62027716 0.54654049 0.07637177 1.0000\n O O23 1.0 0.76695442 0.33139280000000004 0.70341877 1.0000\n O O24 1.0 0.9786594 0.9417365400000001 0.76670819 1.0000\n O O25 1.0 0.70634279 0.9008486100000003 0.88605214 1.0000\n O O26 1.0 0.8797228399999998 0.54654049 0.57637177 1.0000\n O O27 1.0 0.2936572099999999 0.09915139000000003 0.11394786 1.0000\n O O28 1.0 0.8791672499999998 0.050907219999999996 0.0410252 1.0000\n O O29 1.0 0.7739969299999998 0.85373155 0.17241328 1.0000\n O O30 1.0 0.28222244 0.56628635 0.10692206 1.0000\n O O31 1.0 0.45567237999999993 0.45753958000000006 0.41710325 1.0000\n O O32 1.0 0.51872356 0.4756151600000001 0.21737207 1.0000\n O O33 1.0 0.48127644 0.52438484 0.78262793 1.0000\n O O34 1.0 0.21777756 0.56628635 0.60692206 1.0000\n O O35 1.0 0.22600307 0.1462684499999999 0.8275867200000001 1.0000\n O O36 1.0 0.98127644 0.47561516000000015 0.71737207 1.0000\n O O37 1.0 0.73304558 0.3313928 0.20341877 1.0000\n O O38 1.0 0.27399693 0.14626845000000002 0.32758672 1.0000\n O O39 1.0 0.62083275 0.05090722000000003 0.5410252 1.0000\n O O40 1.0 0.7936572099999999 0.9008486100000003 0.38605214 1.0000\n Pa Pa1 1.0 0.32508495999999987 0.07137617600000006 0.31725046500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0bda861b-87f1-4503-ac44-c333b69b1bea", "mp_id": "mp-1044904", "action_prompt": "Insert a Ta atom in the line between atoms at indices 32 and 18, and the inserted atom must be 1.30 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Si2Sb2W13O28\n_chemical_formula_sum \"Y4 Si2 Sb2 W13 O28\"\n_cell_length_a 12.97580073\n_cell_length_b 12.97580073\n_cell_length_c 9.624540749999998\n_cell_angle_alpha 85.53622521\n_cell_angle_beta 85.53622521\n_cell_angle_gamma 152.18777459\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.29312499999999975 0.8696249999999999 0.661641 1.0000\n Y Y2 1.0 0.13037499999999994 0.7068750000000001 0.338359 1.0000\n Y Y3 1.0 0.706875 0.13037500000000002 0.338359 1.0000\n Y Y4 1.0 0.869625 0.293125 0.661641 1.0000\n Si Si1 1.0 0.5547750000000002 0.554775 0.291438 1.0000\n Si Si2 1.0 0.4452249999999999 0.445225 0.708562 1.0000\n Sb Sb1 1.0 0.11898000000000011 0.8810200000000001 0.0 1.0000\n Sb Sb2 1.0 0.88102 0.11898 0.0 1.0000\n W W1 1.0 0.49993300000000007 0.768379 0.63336 1.0000\n W W2 1.0 0.03300799999999981 0.8720879999999999 0.311464 1.0000\n W W3 1.0 0.231621 0.500067 0.36664 1.0000\n W W4 1.0 0.5000670000000002 0.23162100000000002 0.36664 1.0000\n W W5 1.0 0.966992 0.12791200000000003 0.688536 1.0000\n W W6 1.0 0.7167420000000001 0.283258 0.0 1.0000\n W W7 1.0 0.12791200000000003 0.966992 0.688536 1.0000\n W W8 1.0 0.0 0.0 0.0 1.0000\n W W9 1.0 0.577975 0.422025 0.0 1.0000\n W W10 1.0 0.872088 0.03300800000000001 0.311464 1.0000\n W W11 1.0 0.7683789999999999 0.49993299999999996 0.63336 1.0000\n W W12 1.0 0.422025 0.577975 0.0 1.0000\n W W13 1.0 0.28325799999999984 0.716742 0.0 1.0000\n O O1 1.0 0.8412430000000002 0.5642880000000001 0.390786 1.0000\n O O2 1.0 0.441629 0.013674000000000002 0.403436 1.0000\n O O3 1.0 0.811345 0.811345 0.314785 1.0000\n O O4 1.0 0.62124 0.62124 0.104375 1.0000\n O O5 1.0 0.5583710000000003 0.986326 0.596564 1.0000\n O O6 1.0 0.15875699999999998 0.43571200000000004 0.609214 1.0000\n O O7 1.0 0.9153990000000001 0.41042500000000004 0.135038 1.0000\n O O8 1.0 0.08460099999999998 0.589575 0.864962 1.0000\n O O9 1.0 0.3787599999999999 0.37875999999999993 0.8956250000000001 1.0000\n O O10 1.0 0.8414009999999998 0.7398469999999998 0.851734 1.0000\n O O11 1.0 0.4829930000000001 0.37583700000000003 0.359684 1.0000\n O O12 1.0 0.43571200000000004 0.15875699999999998 0.609214 1.0000\n O O13 1.0 0.5895750000000001 0.08460100000000005 0.864962 1.0000\n O O14 1.0 0.26015300000000013 0.15859900000000005 0.148266 1.0000\n O O15 1.0 0.624163 0.517007 0.640316 1.0000\n O O16 1.0 0.18865500000000007 0.18865500000000002 0.685215 1.0000\n O O17 1.0 0.739847 0.841401 0.851734 1.0000\n O O18 1.0 0.15859900000000005 0.2601530000000001 0.148266 1.0000\n O O19 1.0 0.410425 0.915399 0.135038 1.0000\n O O20 1.0 0.619433 0.3286519999999999 0.131486 1.0000\n O O21 1.0 0.3805669999999997 0.6713479999999997 0.868514 1.0000\n O O22 1.0 0.375837 0.48299299999999995 0.359684 1.0000\n O O23 1.0 0.3286519999999999 0.6194329999999999 0.131486 1.0000\n O O24 1.0 0.013673999999999884 0.4416289999999999 0.403436 1.0000\n O O25 1.0 0.5170070000000001 0.6241630000000002 0.640316 1.0000\n O O26 1.0 0.671348 0.380567 0.868514 1.0000\n O O27 1.0 0.564288 0.841243 0.390786 1.0000\n O O28 1.0 0.986326 0.558371 0.596564 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Si2Sb2W13O28Ta\n_chemical_formula_sum \"Y4 Si2 Sb2 W13 O28 Ta1\"\n_cell_length_a 12.97580073\n_cell_length_b 12.97580073\n_cell_length_c 9.624540749999998\n_cell_angle_alpha 85.53622521\n_cell_angle_beta 85.53622521\n_cell_angle_gamma 152.18777459\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.29312499999999975 0.8696249999999999 0.661641 1.0000\n Y Y2 1.0 0.13037499999999994 0.7068750000000001 0.338359 1.0000\n Y Y3 1.0 0.706875 0.13037500000000002 0.338359 1.0000\n Y Y4 1.0 0.869625 0.293125 0.661641 1.0000\n Si Si1 1.0 0.5547750000000002 0.554775 0.291438 1.0000\n Si Si2 1.0 0.4452249999999999 0.445225 0.708562 1.0000\n Sb Sb1 1.0 0.11898000000000011 0.8810200000000001 0.0 1.0000\n Sb Sb2 1.0 0.88102 0.11898 0.0 1.0000\n W W1 1.0 0.49993300000000007 0.768379 0.63336 1.0000\n W W2 1.0 0.03300799999999981 0.8720879999999999 0.311464 1.0000\n W W3 1.0 0.231621 0.500067 0.36664 1.0000\n W W4 1.0 0.5000670000000002 0.23162100000000002 0.36664 1.0000\n W W5 1.0 0.966992 0.12791200000000003 0.688536 1.0000\n W W6 1.0 0.7167420000000001 0.283258 0.0 1.0000\n W W7 1.0 0.12791200000000003 0.966992 0.688536 1.0000\n W W8 1.0 0.0 0.0 0.0 1.0000\n W W9 1.0 0.577975 0.422025 0.0 1.0000\n W W10 1.0 0.872088 0.03300800000000001 0.311464 1.0000\n W W11 1.0 0.7683789999999999 0.49993299999999996 0.63336 1.0000\n W W12 1.0 0.422025 0.577975 0.0 1.0000\n W W13 1.0 0.28325799999999984 0.716742 0.0 1.0000\n O O1 1.0 0.8412430000000002 0.5642880000000001 0.390786 1.0000\n O O2 1.0 0.441629 0.013674000000000002 0.403436 1.0000\n O O3 1.0 0.811345 0.811345 0.314785 1.0000\n O O4 1.0 0.62124 0.62124 0.104375 1.0000\n O O5 1.0 0.5583710000000003 0.986326 0.596564 1.0000\n O O6 1.0 0.15875699999999998 0.43571200000000004 0.609214 1.0000\n O O7 1.0 0.9153990000000001 0.41042500000000004 0.135038 1.0000\n O O8 1.0 0.08460099999999998 0.589575 0.864962 1.0000\n O O9 1.0 0.3787599999999999 0.37875999999999993 0.8956250000000001 1.0000\n O O10 1.0 0.8414009999999998 0.7398469999999998 0.851734 1.0000\n O O11 1.0 0.4829930000000001 0.37583700000000003 0.359684 1.0000\n O O12 1.0 0.43571200000000004 0.15875699999999998 0.609214 1.0000\n O O13 1.0 0.5895750000000001 0.08460100000000005 0.864962 1.0000\n O O14 1.0 0.26015300000000013 0.15859900000000005 0.148266 1.0000\n O O15 1.0 0.624163 0.517007 0.640316 1.0000\n O O16 1.0 0.18865500000000007 0.18865500000000002 0.685215 1.0000\n O O17 1.0 0.739847 0.841401 0.851734 1.0000\n O O18 1.0 0.15859900000000005 0.2601530000000001 0.148266 1.0000\n O O19 1.0 0.410425 0.915399 0.135038 1.0000\n O O20 1.0 0.619433 0.3286519999999999 0.131486 1.0000\n O O21 1.0 0.3805669999999997 0.6713479999999997 0.868514 1.0000\n O O22 1.0 0.375837 0.48299299999999995 0.359684 1.0000\n O O23 1.0 0.3286519999999999 0.6194329999999999 0.131486 1.0000\n O O24 1.0 0.013673999999999884 0.4416289999999999 0.403436 1.0000\n O O25 1.0 0.5170070000000001 0.6241630000000002 0.640316 1.0000\n O O26 1.0 0.671348 0.380567 0.868514 1.0000\n O O27 1.0 0.564288 0.841243 0.390786 1.0000\n O O28 1.0 0.986326 0.558371 0.596564 1.0000\n Ta Ta1 1.0 0.6329835309999999 0.36107436800000003 0.6235325780000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79c56062-bee3-4ae2-9d55-e5b75fbd4563", "mp_id": "mp-1341052", "action_prompt": "Insert a Si atom in the line between atoms at indices 12 and 2, and the inserted atom must be 0.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4W4O10\n_chemical_formula_sum \"Ca4 W4 O10\"\n_cell_length_a 3.976709\n_cell_length_b 5.492253\n_cell_length_c 10.984542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.653023 0.346549 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.346977 0.653451 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.153023 0.153451 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.846977 0.846549 1.0000\n W W1 1.0 0.0 0.669147 0.09666600000000002 1.0000\n W W2 1.0 0.0 0.330853 0.9033340000000001 1.0000\n W W3 1.0 0.0 0.830853 0.596666 1.0000\n W W4 1.0 0.0 0.169147 0.403334 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.599191 0.779423 1.0000\n O O3 1.0 0.0 0.09919099999999999 0.720577 1.0000\n O O4 1.0 0.0 0.900809 0.279423 1.0000\n O O5 1.0 0.49999999999999994 0.7780039999999999 0.616597 1.0000\n O O6 1.0 0.49999999999999994 0.22199599999999997 0.383403 1.0000\n O O7 1.0 0.0 0.400809 0.22057700000000002 1.0000\n O O8 1.0 0.49999999999999994 0.721996 0.11659699999999999 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.49999999999999994 0.278004 0.8834030000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4W4O10Si\n_chemical_formula_sum \"Ca4 W4 O10 Si1\"\n_cell_length_a 3.976709\n_cell_length_b 5.492253\n_cell_length_c 10.984542\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.653023 0.346549 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.346977 0.653451 1.0000\n Ca Ca3 1.0 0.49999999999999994 0.153023 0.153451 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.846977 0.846549 1.0000\n W W1 1.0 0.0 0.669147 0.09666600000000002 1.0000\n W W2 1.0 0.0 0.330853 0.9033340000000001 1.0000\n W W3 1.0 0.0 0.830853 0.596666 1.0000\n W W4 1.0 0.0 0.169147 0.403334 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.0 0.599191 0.779423 1.0000\n O O3 1.0 0.0 0.09919099999999999 0.720577 1.0000\n O O4 1.0 0.0 0.900809 0.279423 1.0000\n O O5 1.0 0.49999999999999994 0.7780039999999999 0.616597 1.0000\n O O6 1.0 0.49999999999999994 0.22199599999999997 0.383403 1.0000\n O O7 1.0 0.0 0.400809 0.22057700000000002 1.0000\n O O8 1.0 0.49999999999999994 0.721996 0.11659699999999999 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.49999999999999994 0.278004 0.8834030000000002 1.0000\n Si Si1 1.0 0.49999999999999994 0.694256546 0.554535436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f301c45-81f7-46ee-9e8d-96f42f96736c", "mp_id": "mp-1036398", "action_prompt": "Insert a Au atom in the line between atoms at indices 30 and 24, and the inserted atom must be 1.28 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBO16\n_chemical_formula_sum \"Mg14 Al1 B1 O16\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBO16Au\n_chemical_formula_sum \"Mg14 Al1 B1 O16 Au1\"\n_cell_length_a 8.43990036\n_cell_length_b 8.43990036\n_cell_length_c 4.18638648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.25283937 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74716063 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25486406 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.74513594 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.25283937 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.25486406 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.74716063 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.74513594 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25494406 0.25494406 0.0 1.0000\n Mg Mg12 1.0 0.74505594 0.25494406 0.0 1.0000\n Mg Mg13 1.0 0.25494406 0.74505594 0.0 1.0000\n Mg Mg14 1.0 0.74505594 0.74505594 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22831309 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.22979031 0.0 1.0000\n O O3 1.0 0.0 0.77168691 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.77020969 0.0 1.0000\n O O5 1.0 0.2492705 0.2492705 0.4999999999999999 1.0000\n O O6 1.0 0.7507295 0.2492705 0.4999999999999999 1.0000\n O O7 1.0 0.2492705 0.7507295 0.4999999999999999 1.0000\n O O8 1.0 0.7507295 0.7507295 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22831309 0.0 0.0 1.0000\n O O14 1.0 0.77168691 0.0 0.0 1.0000\n O O15 1.0 0.22979031 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.77020969 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.17188315188 0.37399999999999994 0.12599999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64fa21c5-c789-4205-8113-a3871a9ff372", "mp_id": "mp-866712", "action_prompt": "Insert a Si atom in the line between atoms at indices 13 and 16, and the inserted atom must be 3.49 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mn2P6H2O20\n_chemical_formula_sum \"Rb2 Mn2 P6 H2 O20\"\n_cell_length_a 7.45061739\n_cell_length_b 7.4494786\n_cell_length_c 8.81472559\n_cell_angle_alpha 76.23618966\n_cell_angle_beta 103.76421994\n_cell_angle_gamma 109.87850337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.62900589 0.09805911 0.24356672999999998 1.0000\n Rb Rb2 1.0 0.09823788999999998 0.6292778999999998 0.7566478300000001 1.0000\n Mn Mn1 1.0 0.19890975 0.19881810999999996 0.4999396400000001 1.0000\n Mn Mn2 1.0 0.70887192 0.70881861 9.421e-05 1.0000\n P P1 1.0 0.06756736000000002 0.53452471 0.20797372 1.0000\n P P2 1.0 0.53478258 0.06776033999999999 0.79200058 1.0000\n P P3 1.0 0.06693035999999998 0.9171185 0.2353325 1.0000\n P P4 1.0 0.9172254900000001 0.06683726000000001 0.76469301 1.0000\n P P5 1.0 0.45739017 0.5142576 0.27033097000000006 1.0000\n P P6 1.0 0.51411266 0.45754804 0.72957926 1.0000\n H H1 1.0 0.61943902 0.61914882 0.50034476 1.0000\n H H2 1.0 0.1282361200000001 0.12865456 0.99967248 1.0000\n O O1 1.0 0.20217530999999997 0.05040714999999999 0.12316601000000002 1.0000\n O O2 1.0 0.05055899999999999 0.20221449 0.87689648 1.0000\n O O3 1.0 0.0897289 0.98337366 0.38912904 1.0000\n O O4 1.0 0.9836258 0.08964933000000001 0.61101401 1.0000\n O O5 1.0 0.8558655699999999 0.86712498 0.15588369000000005 1.0000\n O O6 1.0 0.8672558100000001 0.8558611000000002 0.84428954 1.0000\n O O7 1.0 0.12284297 0.71870438 0.2918709 1.0000\n O O8 1.0 0.71902118 0.12303685 0.70816891 1.0000\n O O9 1.0 0.9250287699999998 0.54989288 0.05936159 1.0000\n O O10 1.0 0.5501875000000002 0.9253165600000001 0.94067637 1.0000\n O O11 1.0 0.020925469999999995 0.35860518 0.33125245 1.0000\n O O12 1.0 0.35890727 0.021073410000000004 0.6687468 1.0000\n O O13 1.0 0.26765742 0.5574019899999999 0.15714109000000004 1.0000\n O O14 1.0 0.55769566 0.26800683999999997 0.84268513 1.0000\n O O15 1.0 0.3990402799999999 0.31387425999999996 0.37115751 1.0000\n O O16 1.0 0.31385978 0.39909543000000003 0.62874619 1.0000\n O O17 1.0 0.58065587 0.51223867 0.15773245 1.0000\n O O18 1.0 0.5123023100000004 0.58091625 0.84213739 1.0000\n O O19 1.0 0.54758164 0.67549766 0.36790948 1.0000\n O O20 1.0 0.67537427 0.54787937 0.6318612900000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mn2P6H2O20Si\n_chemical_formula_sum \"Rb2 Mn2 P6 H2 O20 Si1\"\n_cell_length_a 7.45061739\n_cell_length_b 7.4494786\n_cell_length_c 8.81472559\n_cell_angle_alpha 76.23618966\n_cell_angle_beta 103.76421994\n_cell_angle_gamma 109.87850337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.62900589 0.09805911 0.24356672999999998 1.0000\n Rb Rb2 1.0 0.09823788999999998 0.6292778999999998 0.7566478300000001 1.0000\n Mn Mn1 1.0 0.19890975 0.19881810999999996 0.4999396400000001 1.0000\n Mn Mn2 1.0 0.70887192 0.70881861 9.421e-05 1.0000\n P P1 1.0 0.06756736000000002 0.53452471 0.20797372 1.0000\n P P2 1.0 0.53478258 0.06776033999999999 0.79200058 1.0000\n P P3 1.0 0.06693035999999998 0.9171185 0.2353325 1.0000\n P P4 1.0 0.9172254900000001 0.06683726000000001 0.76469301 1.0000\n P P5 1.0 0.45739017 0.5142576 0.27033097000000006 1.0000\n P P6 1.0 0.51411266 0.45754804 0.72957926 1.0000\n H H1 1.0 0.61943902 0.61914882 0.50034476 1.0000\n H H2 1.0 0.1282361200000001 0.12865456 0.99967248 1.0000\n O O1 1.0 0.20217530999999997 0.05040714999999999 0.12316601000000002 1.0000\n O O2 1.0 0.05055899999999999 0.20221449 0.87689648 1.0000\n O O3 1.0 0.0897289 0.98337366 0.38912904 1.0000\n O O4 1.0 0.9836258 0.08964933000000001 0.61101401 1.0000\n O O5 1.0 0.8558655699999999 0.86712498 0.15588369000000005 1.0000\n O O6 1.0 0.8672558100000001 0.8558611000000002 0.84428954 1.0000\n O O7 1.0 0.12284297 0.71870438 0.2918709 1.0000\n O O8 1.0 0.71902118 0.12303685 0.70816891 1.0000\n O O9 1.0 0.9250287699999998 0.54989288 0.05936159 1.0000\n O O10 1.0 0.5501875000000002 0.9253165600000001 0.94067637 1.0000\n O O11 1.0 0.020925469999999995 0.35860518 0.33125245 1.0000\n O O12 1.0 0.35890727 0.021073410000000004 0.6687468 1.0000\n O O13 1.0 0.26765742 0.5574019899999999 0.15714109000000004 1.0000\n O O14 1.0 0.55769566 0.26800683999999997 0.84268513 1.0000\n O O15 1.0 0.3990402799999999 0.31387425999999996 0.37115751 1.0000\n O O16 1.0 0.31385978 0.39909543000000003 0.62874619 1.0000\n O O17 1.0 0.58065587 0.51223867 0.15773245 1.0000\n O O18 1.0 0.5123023100000004 0.58091625 0.84213739 1.0000\n O O19 1.0 0.54758164 0.67549766 0.36790948 1.0000\n O O20 1.0 0.67537427 0.54787937 0.6318612900000001 1.0000\n Si Si1 1.0 0.35738080317 0.45554538669000005 0.60219060701 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9a063fa-1fe6-4073-9e35-bf884f1c5832", "mp_id": "mp-1200799", "action_prompt": "Insert a Ir atom in the line between atoms at indices 29 and 39, and the inserted atom must be 4.95 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8P8O44\n_chemical_formula_sum \"Ca8 P8 O44\"\n_cell_length_a 7.594686\n_cell_length_b 10.73256\n_cell_length_c 12.41554938\n_cell_angle_alpha 67.75535302\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.495364 0.7636179999999999 0.48377399999999987 1.0000\n Ca Ca2 1.0 0.9953640000000002 0.736382 0.516226 1.0000\n Ca Ca3 1.0 0.504636 0.23638199999999998 0.516226 1.0000\n Ca Ca4 1.0 0.004636 0.26361799999999996 0.48377399999999987 1.0000\n Ca Ca5 1.0 0.6388840000000003 0.15854899999999994 0.269462 1.0000\n Ca Ca6 1.0 0.13888400000000006 0.341451 0.7305379999999998 1.0000\n Ca Ca7 1.0 0.36111600000000016 0.8414510000000003 0.7305379999999998 1.0000\n Ca Ca8 1.0 0.861116 0.658549 0.269462 1.0000\n P P1 1.0 0.52075 0.517512 0.753112 1.0000\n P P2 1.0 0.02075000000000001 0.9824879999999998 0.24688799999999997 1.0000\n P P3 1.0 0.47925 0.4824879999999999 0.24688799999999997 1.0000\n P P4 1.0 0.9792500000000003 0.017512000000000003 0.753112 1.0000\n P P5 1.0 0.7452580000000002 0.9877079999999999 0.56375 1.0000\n P P6 1.0 0.245258 0.5122919999999999 0.4362499999999999 1.0000\n P P7 1.0 0.254742 0.012292000000000051 0.4362499999999999 1.0000\n P P8 1.0 0.754742 0.487708 0.56375 1.0000\n O O1 1.0 0.749213 0.371184 0.521068 1.0000\n O O2 1.0 0.24921300000000007 0.128816 0.4789319999999999 1.0000\n O O3 1.0 0.250787 0.6288159999999998 0.4789319999999999 1.0000\n O O4 1.0 0.750787 0.8711839999999998 0.521068 1.0000\n O O5 1.0 0.738683 0.628048 0.46130399999999994 1.0000\n O O6 1.0 0.238683 0.8719519999999998 0.538696 1.0000\n O O7 1.0 0.261317 0.371952 0.538696 1.0000\n O O8 1.0 0.7613170000000004 0.128048 0.46130399999999994 1.0000\n O O9 1.0 0.48210200000000014 0.6704129999999998 0.68598 1.0000\n O O10 1.0 0.982102 0.829587 0.31402 1.0000\n O O11 1.0 0.517898 0.329587 0.31402 1.0000\n O O12 1.0 0.017898 0.170413 0.68598 1.0000\n O O13 1.0 0.6507450000000001 0.560529 0.20900099999999994 1.0000\n O O14 1.0 0.150745 0.9394710000000001 0.790999 1.0000\n O O15 1.0 0.349255 0.439471 0.790999 1.0000\n O O16 1.0 0.849255 0.060529 0.20900099999999994 1.0000\n O O17 1.0 0.58383 0.46933199999999964 0.6421019999999998 1.0000\n O O18 1.0 0.08383 0.03066799999999999 0.357898 1.0000\n O O19 1.0 0.4161700000000001 0.530668 0.357898 1.0000\n O O20 1.0 0.9161700000000004 0.969332 0.6421019999999998 1.0000\n O O21 1.0 0.575364 0.993022 0.629328 1.0000\n O O22 1.0 0.075364 0.506978 0.37067199999999995 1.0000\n O O23 1.0 0.4246360000000002 0.006978000000000014 0.37067199999999995 1.0000\n O O24 1.0 0.924636 0.4930219999999996 0.629328 1.0000\n O O25 1.0 0.6688410000000001 0.4876499999999999 0.837518 1.0000\n O O26 1.0 0.168841 0.012350000000000002 0.162482 1.0000\n O O27 1.0 0.331159 0.51235 0.162482 1.0000\n O O28 1.0 0.831159 0.9876499999999998 0.837518 1.0000\n O O29 1.0 0.542553 0.835702 0.22701799999999997 1.0000\n O O30 1.0 0.042553 0.664298 0.7729819999999998 1.0000\n O O31 1.0 0.457447 0.16429800000000003 0.7729819999999998 1.0000\n O O32 1.0 0.957447 0.33570199999999994 0.22701799999999997 1.0000\n O O33 1.0 0.520939 0.766644 0.959057 1.0000\n O O34 1.0 0.020939 0.7333559999999999 0.04094299999999999 1.0000\n O O35 1.0 0.4790610000000002 0.233356 0.04094299999999999 1.0000\n O O36 1.0 0.979061 0.266644 0.959057 1.0000\n O O37 1.0 0.59412 0.3129509999999999 0.045890999999999994 1.0000\n O O38 1.0 0.09412 0.18704900000000008 0.9541089999999998 1.0000\n O O39 1.0 0.40588 0.6870489999999999 0.9541089999999998 1.0000\n O O40 1.0 0.90588 0.812951 0.045890999999999994 1.0000\n O O41 1.0 0.568698 0.152858 0.848575 1.0000\n O O42 1.0 0.068698 0.3471419999999999 0.151425 1.0000\n O O43 1.0 0.431302 0.8471419999999997 0.151425 1.0000\n O O44 1.0 0.931302 0.652858 0.848575 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8P8O44Ir\n_chemical_formula_sum \"Ca8 P8 O44 Ir1\"\n_cell_length_a 7.594686\n_cell_length_b 10.73256\n_cell_length_c 12.41554938\n_cell_angle_alpha 67.75535302\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.495364 0.7636179999999999 0.48377399999999987 1.0000\n Ca Ca2 1.0 0.9953640000000002 0.736382 0.516226 1.0000\n Ca Ca3 1.0 0.504636 0.23638199999999998 0.516226 1.0000\n Ca Ca4 1.0 0.004636 0.26361799999999996 0.48377399999999987 1.0000\n Ca Ca5 1.0 0.6388840000000003 0.15854899999999994 0.269462 1.0000\n Ca Ca6 1.0 0.13888400000000006 0.341451 0.7305379999999998 1.0000\n Ca Ca7 1.0 0.36111600000000016 0.8414510000000003 0.7305379999999998 1.0000\n Ca Ca8 1.0 0.861116 0.658549 0.269462 1.0000\n P P1 1.0 0.52075 0.517512 0.753112 1.0000\n P P2 1.0 0.02075000000000001 0.9824879999999998 0.24688799999999997 1.0000\n P P3 1.0 0.47925 0.4824879999999999 0.24688799999999997 1.0000\n P P4 1.0 0.9792500000000003 0.017512000000000003 0.753112 1.0000\n P P5 1.0 0.7452580000000002 0.9877079999999999 0.56375 1.0000\n P P6 1.0 0.245258 0.5122919999999999 0.4362499999999999 1.0000\n P P7 1.0 0.254742 0.012292000000000051 0.4362499999999999 1.0000\n P P8 1.0 0.754742 0.487708 0.56375 1.0000\n O O1 1.0 0.749213 0.371184 0.521068 1.0000\n O O2 1.0 0.24921300000000007 0.128816 0.4789319999999999 1.0000\n O O3 1.0 0.250787 0.6288159999999998 0.4789319999999999 1.0000\n O O4 1.0 0.750787 0.8711839999999998 0.521068 1.0000\n O O5 1.0 0.738683 0.628048 0.46130399999999994 1.0000\n O O6 1.0 0.238683 0.8719519999999998 0.538696 1.0000\n O O7 1.0 0.261317 0.371952 0.538696 1.0000\n O O8 1.0 0.7613170000000004 0.128048 0.46130399999999994 1.0000\n O O9 1.0 0.48210200000000014 0.6704129999999998 0.68598 1.0000\n O O10 1.0 0.982102 0.829587 0.31402 1.0000\n O O11 1.0 0.517898 0.329587 0.31402 1.0000\n O O12 1.0 0.017898 0.170413 0.68598 1.0000\n O O13 1.0 0.6507450000000001 0.560529 0.20900099999999994 1.0000\n O O14 1.0 0.150745 0.9394710000000001 0.790999 1.0000\n O O15 1.0 0.349255 0.439471 0.790999 1.0000\n O O16 1.0 0.849255 0.060529 0.20900099999999994 1.0000\n O O17 1.0 0.58383 0.46933199999999964 0.6421019999999998 1.0000\n O O18 1.0 0.08383 0.03066799999999999 0.357898 1.0000\n O O19 1.0 0.4161700000000001 0.530668 0.357898 1.0000\n O O20 1.0 0.9161700000000004 0.969332 0.6421019999999998 1.0000\n O O21 1.0 0.575364 0.993022 0.629328 1.0000\n O O22 1.0 0.075364 0.506978 0.37067199999999995 1.0000\n O O23 1.0 0.4246360000000002 0.006978000000000014 0.37067199999999995 1.0000\n O O24 1.0 0.924636 0.4930219999999996 0.629328 1.0000\n O O25 1.0 0.6688410000000001 0.4876499999999999 0.837518 1.0000\n O O26 1.0 0.168841 0.012350000000000002 0.162482 1.0000\n O O27 1.0 0.331159 0.51235 0.162482 1.0000\n O O28 1.0 0.831159 0.9876499999999998 0.837518 1.0000\n O O29 1.0 0.542553 0.835702 0.22701799999999997 1.0000\n O O30 1.0 0.042553 0.664298 0.7729819999999998 1.0000\n O O31 1.0 0.457447 0.16429800000000003 0.7729819999999998 1.0000\n O O32 1.0 0.957447 0.33570199999999994 0.22701799999999997 1.0000\n O O33 1.0 0.520939 0.766644 0.959057 1.0000\n O O34 1.0 0.020939 0.7333559999999999 0.04094299999999999 1.0000\n O O35 1.0 0.4790610000000002 0.233356 0.04094299999999999 1.0000\n O O36 1.0 0.979061 0.266644 0.959057 1.0000\n O O37 1.0 0.59412 0.3129509999999999 0.045890999999999994 1.0000\n O O38 1.0 0.09412 0.18704900000000008 0.9541089999999998 1.0000\n O O39 1.0 0.40588 0.6870489999999999 0.9541089999999998 1.0000\n O O40 1.0 0.90588 0.812951 0.045890999999999994 1.0000\n O O41 1.0 0.568698 0.152858 0.848575 1.0000\n O O42 1.0 0.068698 0.3471419999999999 0.151425 1.0000\n O O43 1.0 0.431302 0.8471419999999997 0.151425 1.0000\n O O44 1.0 0.931302 0.652858 0.848575 1.0000\n Ir Ir1 1.0 0.612757927 0.6729409469999998 0.694481413 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c384ba0-e213-463c-8e52-78ece4048c8a", "mp_id": "mp-767946", "action_prompt": "Insert a Li atom in the line between atoms at indices 28 and 8, and the inserted atom must be 1.66 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2V3SbP6O24\n_chemical_formula_sum \"Mn2 V3 Sb1 P6 O24\"\n_cell_length_a 8.72948468\n_cell_length_b 8.72948468\n_cell_length_c 8.72948441\n_cell_angle_alpha 59.75848674\n_cell_angle_beta 59.75848674\n_cell_angle_gamma 59.75848234000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9944600000000001 0.99446 0.99446 1.0000\n Mn Mn2 1.0 0.5005519999999999 0.500552 0.5005520000000001 1.0000\n V V1 1.0 0.6441530000000002 0.644153 0.6441530000000001 1.0000\n V V2 1.0 0.8557359999999997 0.8557360000000007 0.855736 1.0000\n V V3 1.0 0.3572989999999998 0.3572990000000002 0.357299 1.0000\n Sb Sb1 1.0 0.14420399999999997 0.144204 0.144204 1.0000\n P P1 1.0 0.9564610000000003 0.25312699999999994 0.5450950000000001 1.0000\n P P2 1.0 0.545095 0.9564610000000002 0.253127 1.0000\n P P3 1.0 0.25312700000000027 0.545095 0.956461 1.0000\n P P4 1.0 0.7480979999999999 0.46138900000000016 0.043258 1.0000\n P P5 1.0 0.461389 0.04325799999999996 0.748098 1.0000\n P P6 1.0 0.04325799999999991 0.7480980000000002 0.461389 1.0000\n O O1 1.0 0.501216 0.115964 0.308515 1.0000\n O O2 1.0 0.30851499999999993 0.501216 0.11596400000000001 1.0000\n O O3 1.0 0.11596399999999997 0.30851499999999993 0.5012160000000001 1.0000\n O O4 1.0 0.9407109999999997 0.08701799999999991 0.7340340000000003 1.0000\n O O5 1.0 0.988615 0.193089 0.384718 1.0000\n O O6 1.0 0.7638069999999998 0.413865 0.557324 1.0000\n O O7 1.0 0.7340339999999995 0.9407110000000003 0.08701800000000003 1.0000\n O O8 1.0 0.557324 0.763807 0.413865 1.0000\n O O9 1.0 0.810913 0.6122460000000001 0.007453000000000003 1.0000\n O O10 1.0 0.41386500000000004 0.557324 0.763807 1.0000\n O O11 1.0 0.918531 0.260789 0.05973100000000001 1.0000\n O O12 1.0 0.6122459999999998 0.007453000000000042 0.810913 1.0000\n O O13 1.0 0.3847179999999999 0.9886150000000002 0.193089 1.0000\n O O14 1.0 0.08701799999999982 0.7340340000000003 0.940711 1.0000\n O O15 1.0 0.591371 0.4358409999999999 0.23847500000000008 1.0000\n O O16 1.0 0.19308899999999987 0.384718 0.9886150000000004 1.0000\n O O17 1.0 0.435841 0.23847499999999996 0.5913710000000001 1.0000\n O O18 1.0 0.26078899999999994 0.059730999999999916 0.9185310000000003 1.0000\n O O19 1.0 0.23847499999999983 0.591371 0.43584100000000014 1.0000\n O O20 1.0 0.007452999999999996 0.810913 0.6122460000000002 1.0000\n O O21 1.0 0.05973099999999981 0.9185310000000003 0.260789 1.0000\n O O22 1.0 0.8855380000000002 0.6975769999999999 0.4888120000000002 1.0000\n O O23 1.0 0.6975770000000001 0.488812 0.885538 1.0000\n O O24 1.0 0.4888120000000001 0.8855380000000002 0.697577 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2V3SbP6O24Li\n_chemical_formula_sum \"Mn2 V3 Sb1 P6 O24 Li1\"\n_cell_length_a 8.72948468\n_cell_length_b 8.72948468\n_cell_length_c 8.72948441\n_cell_angle_alpha 59.75848674\n_cell_angle_beta 59.75848674\n_cell_angle_gamma 59.75848234000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9944600000000001 0.99446 0.99446 1.0000\n Mn Mn2 1.0 0.5005519999999999 0.500552 0.5005520000000001 1.0000\n V V1 1.0 0.6441530000000002 0.644153 0.6441530000000001 1.0000\n V V2 1.0 0.8557359999999997 0.8557360000000007 0.855736 1.0000\n V V3 1.0 0.3572989999999998 0.3572990000000002 0.357299 1.0000\n Sb Sb1 1.0 0.14420399999999997 0.144204 0.144204 1.0000\n P P1 1.0 0.9564610000000003 0.25312699999999994 0.5450950000000001 1.0000\n P P2 1.0 0.545095 0.9564610000000002 0.253127 1.0000\n P P3 1.0 0.25312700000000027 0.545095 0.956461 1.0000\n P P4 1.0 0.7480979999999999 0.46138900000000016 0.043258 1.0000\n P P5 1.0 0.461389 0.04325799999999996 0.748098 1.0000\n P P6 1.0 0.04325799999999991 0.7480980000000002 0.461389 1.0000\n O O1 1.0 0.501216 0.115964 0.308515 1.0000\n O O2 1.0 0.30851499999999993 0.501216 0.11596400000000001 1.0000\n O O3 1.0 0.11596399999999997 0.30851499999999993 0.5012160000000001 1.0000\n O O4 1.0 0.9407109999999997 0.08701799999999991 0.7340340000000003 1.0000\n O O5 1.0 0.988615 0.193089 0.384718 1.0000\n O O6 1.0 0.7638069999999998 0.413865 0.557324 1.0000\n O O7 1.0 0.7340339999999995 0.9407110000000003 0.08701800000000003 1.0000\n O O8 1.0 0.557324 0.763807 0.413865 1.0000\n O O9 1.0 0.810913 0.6122460000000001 0.007453000000000003 1.0000\n O O10 1.0 0.41386500000000004 0.557324 0.763807 1.0000\n O O11 1.0 0.918531 0.260789 0.05973100000000001 1.0000\n O O12 1.0 0.6122459999999998 0.007453000000000042 0.810913 1.0000\n O O13 1.0 0.3847179999999999 0.9886150000000002 0.193089 1.0000\n O O14 1.0 0.08701799999999982 0.7340340000000003 0.940711 1.0000\n O O15 1.0 0.591371 0.4358409999999999 0.23847500000000008 1.0000\n O O16 1.0 0.19308899999999987 0.384718 0.9886150000000004 1.0000\n O O17 1.0 0.435841 0.23847499999999996 0.5913710000000001 1.0000\n O O18 1.0 0.26078899999999994 0.059730999999999916 0.9185310000000003 1.0000\n O O19 1.0 0.23847499999999983 0.591371 0.43584100000000014 1.0000\n O O20 1.0 0.007452999999999996 0.810913 0.6122460000000002 1.0000\n O O21 1.0 0.05973099999999981 0.9185310000000003 0.260789 1.0000\n O O22 1.0 0.8855380000000002 0.6975769999999999 0.4888120000000002 1.0000\n O O23 1.0 0.6975770000000001 0.488812 0.885538 1.0000\n O O24 1.0 0.4888120000000001 0.8855380000000002 0.697577 1.0000\n Li Li1 1.0 0.36640968000000007 0.35499060000000005 0.7301052000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7899d75-c965-4831-a9e5-e1ff53e84472", "mp_id": "mp-30156", "action_prompt": "Insert a Cs atom in the line between atoms at indices 11 and 0, and the inserted atom must be 0.42 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mg4N4\n_chemical_formula_sum \"Li4 Mg4 N4\"\n_cell_length_a 3.48231532\n_cell_length_b 4.9830527\n_cell_length_c 7.11871738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24999999999999992 0.52657313 0.09664967000000002 1.0000\n Li Li2 1.0 0.75 0.47342687 0.9033503300000003 1.0000\n Li Li3 1.0 0.75 0.026573130000000007 0.4033503300000001 1.0000\n Li Li4 1.0 0.24999999999999992 0.97342687 0.59664967 1.0000\n Mg Mg1 1.0 0.24999999999999992 0.48136046 0.6438564 1.0000\n Mg Mg2 1.0 0.75 0.9813604600000001 0.8561436000000003 1.0000\n Mg Mg3 1.0 0.24999999999999992 0.01863954 0.1438564 1.0000\n Mg Mg4 1.0 0.75 0.51863954 0.35614360000000017 1.0000\n N N1 1.0 0.75 0.76859802 0.12024214 1.0000\n N N2 1.0 0.75 0.73140198 0.62024214 1.0000\n N N3 1.0 0.24999999999999992 0.23140198 0.8797578600000001 1.0000\n N N4 1.0 0.24999999999999992 0.26859802 0.37975786 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mg4N4Cs\n_chemical_formula_sum \"Li4 Mg4 N4 Cs1\"\n_cell_length_a 3.48231532\n_cell_length_b 4.9830527\n_cell_length_c 7.11871738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24999999999999992 0.52657313 0.09664967000000002 1.0000\n Li Li2 1.0 0.75 0.47342687 0.9033503300000003 1.0000\n Li Li3 1.0 0.75 0.026573130000000007 0.4033503300000001 1.0000\n Li Li4 1.0 0.24999999999999992 0.97342687 0.59664967 1.0000\n Mg Mg1 1.0 0.24999999999999992 0.48136046 0.6438564 1.0000\n Mg Mg2 1.0 0.75 0.9813604600000001 0.8561436000000003 1.0000\n Mg Mg3 1.0 0.24999999999999992 0.01863954 0.1438564 1.0000\n Mg Mg4 1.0 0.75 0.51863954 0.35614360000000017 1.0000\n N N1 1.0 0.75 0.76859802 0.12024214 1.0000\n N N2 1.0 0.75 0.73140198 0.62024214 1.0000\n N N3 1.0 0.24999999999999992 0.23140198 0.8797578600000001 1.0000\n N N4 1.0 0.24999999999999992 0.26859802 0.37975786 1.0000\n Cs Cs1 1.0 0.24999999999999992 0.31425961447 0.32964771037000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3b47c0b-3c06-445a-8853-b0543409ec5d", "mp_id": "mp-676210", "action_prompt": "Insert a Br atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.87 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti4Cl12\n_chemical_formula_sum \"Li4 Ti4 Cl12\"\n_cell_length_a 7.44327449\n_cell_length_b 7.44327449\n_cell_length_c 12.345259959999998\n_cell_angle_alpha 71.52505696\n_cell_angle_beta 71.52505696\n_cell_angle_gamma 57.46468224\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34201300000000007 0.342013 0.872717 1.0000\n Li Li2 1.0 0.87749 0.8774900000000002 0.3631269999999999 1.0000\n Li Li3 1.0 0.947134 0.947134 0.6976129999999999 1.0000\n Li Li4 1.0 0.43851200000000007 0.43851199999999996 0.183123 1.0000\n Ti Ti1 1.0 0.709317 0.709317 0.97134 1.0000\n Ti Ti2 1.0 0.8866449999999996 0.497503 0.168148 1.0000\n Ti Ti3 1.0 0.49750300000000003 0.886645 0.168148 1.0000\n Ti Ti4 1.0 0.15801499999999996 0.158015 0.448037 1.0000\n Cl Cl1 1.0 0.582998 0.028921999999999996 0.808448 1.0000\n Cl Cl2 1.0 0.02892199999999994 0.582998 0.808448 1.0000\n Cl Cl3 1.0 0.07183999999999999 0.07184 0.296514 1.0000\n Cl Cl4 1.0 0.8328090000000001 0.306773 0.579778 1.0000\n Cl Cl5 1.0 0.306773 0.832809 0.579778 1.0000\n Cl Cl6 1.0 0.30543099999999995 0.305431 0.071468 1.0000\n Cl Cl7 1.0 0.057475999999999985 0.534878 0.313455 1.0000\n Cl Cl8 1.0 0.534878 0.057476000000000006 0.313455 1.0000\n Cl Cl9 1.0 0.33771399999999996 0.80903 0.057111999999999996 1.0000\n Cl Cl10 1.0 0.8090300000000001 0.337714 0.057111999999999996 1.0000\n Cl Cl11 1.0 0.5577380000000001 0.5577379999999997 0.308474 1.0000\n Cl Cl12 1.0 0.8427640000000001 0.8427639999999998 0.058706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti4Cl12Br\n_chemical_formula_sum \"Li4 Ti4 Cl12 Br1\"\n_cell_length_a 7.44327449\n_cell_length_b 7.44327449\n_cell_length_c 12.345259959999998\n_cell_angle_alpha 71.52505696\n_cell_angle_beta 71.52505696\n_cell_angle_gamma 57.46468224\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34201300000000007 0.342013 0.872717 1.0000\n Li Li2 1.0 0.87749 0.8774900000000002 0.3631269999999999 1.0000\n Li Li3 1.0 0.947134 0.947134 0.6976129999999999 1.0000\n Li Li4 1.0 0.43851200000000007 0.43851199999999996 0.183123 1.0000\n Ti Ti1 1.0 0.709317 0.709317 0.97134 1.0000\n Ti Ti2 1.0 0.8866449999999996 0.497503 0.168148 1.0000\n Ti Ti3 1.0 0.49750300000000003 0.886645 0.168148 1.0000\n Ti Ti4 1.0 0.15801499999999996 0.158015 0.448037 1.0000\n Cl Cl1 1.0 0.582998 0.028921999999999996 0.808448 1.0000\n Cl Cl2 1.0 0.02892199999999994 0.582998 0.808448 1.0000\n Cl Cl3 1.0 0.07183999999999999 0.07184 0.296514 1.0000\n Cl Cl4 1.0 0.8328090000000001 0.306773 0.579778 1.0000\n Cl Cl5 1.0 0.306773 0.832809 0.579778 1.0000\n Cl Cl6 1.0 0.30543099999999995 0.305431 0.071468 1.0000\n Cl Cl7 1.0 0.057475999999999985 0.534878 0.313455 1.0000\n Cl Cl8 1.0 0.534878 0.057476000000000006 0.313455 1.0000\n Cl Cl9 1.0 0.33771399999999996 0.80903 0.057111999999999996 1.0000\n Cl Cl10 1.0 0.8090300000000001 0.337714 0.057111999999999996 1.0000\n Cl Cl11 1.0 0.5577380000000001 0.5577379999999997 0.308474 1.0000\n Cl Cl12 1.0 0.8427640000000001 0.8427639999999998 0.058706 1.0000\n Br Br1 1.0 0.38410639799999996 0.813162426 0.3231006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18a46536-e083-4894-9fbb-30aa4963b411", "mp_id": "mp-1213236", "action_prompt": "Insert a Es atom in the line between atoms at indices 33 and 70, and the inserted atom must be 3.34 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4P12O56\n_chemical_formula_sum \"La4 P12 O56\"\n_cell_length_a 7.027589\n_cell_length_b 13.07274\n_cell_length_c 13.706809\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.177325 0.271858 0.193796 1.0000\n La La2 1.0 0.177325 0.7281420000000001 0.806204 1.0000\n La La3 1.0 0.822675 0.22814200000000007 0.6937959999999999 1.0000\n La La4 1.0 0.822675 0.771858 0.30620399999999987 1.0000\n P P1 1.0 0.063785 0.023394 0.31285399999999985 1.0000\n P P2 1.0 0.063785 0.9766060000000001 0.687146 1.0000\n P P3 1.0 0.936215 0.476606 0.8128539999999996 1.0000\n P P4 1.0 0.936215 0.523394 0.187146 1.0000\n P P5 1.0 0.05734 0.19794 0.45040399999999986 1.0000\n P P6 1.0 0.05734 0.8020600000000002 0.549596 1.0000\n P P7 1.0 0.9426600000000003 0.30206 0.950404 1.0000\n P P8 1.0 0.9426600000000003 0.69794 0.049596 1.0000\n P P9 1.0 0.29619 0.15449200000000002 0.623305 1.0000\n P P10 1.0 0.29619 0.8455080000000001 0.37669499999999995 1.0000\n P P11 1.0 0.70381 0.345508 0.123305 1.0000\n P P12 1.0 0.70381 0.654492 0.8766949999999997 1.0000\n O O1 1.0 0.094684 0.271723 0.021793 1.0000\n O O2 1.0 0.094684 0.728277 0.9782069999999997 1.0000\n O O3 1.0 0.9053160000000003 0.22827700000000004 0.521793 1.0000\n O O4 1.0 0.9053160000000003 0.7717230000000002 0.4782069999999998 1.0000\n O O5 1.0 0.505356 0.247532 0.32077999999999995 1.0000\n O O6 1.0 0.505356 0.752468 0.6792199999999997 1.0000\n O O7 1.0 0.494644 0.252468 0.82078 1.0000\n O O8 1.0 0.494644 0.7475320000000002 0.1792199999999999 1.0000\n O O9 1.0 0.163321 0.2212600000000001 0.680772 1.0000\n O O10 1.0 0.163321 0.77874 0.31922799999999985 1.0000\n O O11 1.0 0.8366790000000001 0.27874 0.180772 1.0000\n O O12 1.0 0.8366790000000001 0.72126 0.8192279999999996 1.0000\n O O13 1.0 0.3463920000000001 0.562913 0.386898 1.0000\n O O14 1.0 0.3463920000000001 0.437087 0.613102 1.0000\n O O15 1.0 0.6536080000000002 0.9370870000000001 0.8868979999999999 1.0000\n O O16 1.0 0.6536080000000002 0.062913 0.11310199999999998 1.0000\n O O17 1.0 0.322926 0.123739 0.8744409999999997 1.0000\n O O18 1.0 0.322926 0.8762610000000001 0.125559 1.0000\n O O19 1.0 0.677074 0.376261 0.37444099999999986 1.0000\n O O20 1.0 0.677074 0.623739 0.625559 1.0000\n O O21 1.0 0.250443 0.034987 0.645016 1.0000\n O O22 1.0 0.250443 0.9650130000000003 0.35498399999999986 1.0000\n O O23 1.0 0.749557 0.4650130000000002 0.145016 1.0000\n O O24 1.0 0.749557 0.534987 0.8549839999999996 1.0000\n O O25 1.0 0.109309 0.269586 0.369611 1.0000\n O O26 1.0 0.109309 0.730414 0.6303889999999996 1.0000\n O O27 1.0 0.8906910000000001 0.23041400000000006 0.869611 1.0000\n O O28 1.0 0.8906910000000001 0.769586 0.13038899999999998 1.0000\n O O29 1.0 0.493545 0.331494 0.13660999999999998 1.0000\n O O30 1.0 0.493545 0.668506 0.8633899999999999 1.0000\n O O31 1.0 0.506455 0.168506 0.63661 1.0000\n O O32 1.0 0.506455 0.8314940000000002 0.3633899999999998 1.0000\n O O33 1.0 0.130344 0.09388 0.23321799999999993 1.0000\n O O34 1.0 0.130344 0.90612 0.766782 1.0000\n O O35 1.0 0.869656 0.4061200000000001 0.7332179999999997 1.0000\n O O36 1.0 0.869656 0.59388 0.266782 1.0000\n O O37 1.0 0.252375 0.16733 0.5079919999999999 1.0000\n O O38 1.0 0.252375 0.8326700000000002 0.492008 1.0000\n O O39 1.0 0.7476250000000001 0.3326700000000001 0.007991999999999997 1.0000\n O O40 1.0 0.7476250000000001 0.66733 0.9920079999999998 1.0000\n O O41 1.0 0.005739 0.588068 0.09344699999999996 1.0000\n O O42 1.0 0.005739 0.411932 0.9065529999999998 1.0000\n O O43 1.0 0.994261 0.9119320000000001 0.593447 1.0000\n O O44 1.0 0.994261 0.088068 0.406553 1.0000\n O O45 1.0 0.092657 0.448573 0.208311 1.0000\n O O46 1.0 0.092657 0.551427 0.791689 1.0000\n O O47 1.0 0.9073430000000003 0.051427 0.7083109999999998 1.0000\n O O48 1.0 0.9073430000000003 0.948573 0.291689 1.0000\n O O49 1.0 0.4853830000000001 0.08155800000000003 0.09504499999999996 1.0000\n O O50 1.0 0.4853830000000001 0.9184420000000001 0.9049549999999996 1.0000\n O O51 1.0 0.514617 0.418442 0.595045 1.0000\n O O52 1.0 0.514617 0.581558 0.40495499999999984 1.0000\n O O53 1.0 0.513072 0.337259 0.361958 1.0000\n O O54 1.0 0.513072 0.662741 0.638042 1.0000\n O O55 1.0 0.486928 0.162741 0.8619579999999999 1.0000\n O O56 1.0 0.486928 0.8372590000000001 0.13804199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4P12O56Es\n_chemical_formula_sum \"La4 P12 O56 Es1\"\n_cell_length_a 7.027589\n_cell_length_b 13.07274\n_cell_length_c 13.706809\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.177325 0.271858 0.193796 1.0000\n La La2 1.0 0.177325 0.7281420000000001 0.806204 1.0000\n La La3 1.0 0.822675 0.22814200000000007 0.6937959999999999 1.0000\n La La4 1.0 0.822675 0.771858 0.30620399999999987 1.0000\n P P1 1.0 0.063785 0.023394 0.31285399999999985 1.0000\n P P2 1.0 0.063785 0.9766060000000001 0.687146 1.0000\n P P3 1.0 0.936215 0.476606 0.8128539999999996 1.0000\n P P4 1.0 0.936215 0.523394 0.187146 1.0000\n P P5 1.0 0.05734 0.19794 0.45040399999999986 1.0000\n P P6 1.0 0.05734 0.8020600000000002 0.549596 1.0000\n P P7 1.0 0.9426600000000003 0.30206 0.950404 1.0000\n P P8 1.0 0.9426600000000003 0.69794 0.049596 1.0000\n P P9 1.0 0.29619 0.15449200000000002 0.623305 1.0000\n P P10 1.0 0.29619 0.8455080000000001 0.37669499999999995 1.0000\n P P11 1.0 0.70381 0.345508 0.123305 1.0000\n P P12 1.0 0.70381 0.654492 0.8766949999999997 1.0000\n O O1 1.0 0.094684 0.271723 0.021793 1.0000\n O O2 1.0 0.094684 0.728277 0.9782069999999997 1.0000\n O O3 1.0 0.9053160000000003 0.22827700000000004 0.521793 1.0000\n O O4 1.0 0.9053160000000003 0.7717230000000002 0.4782069999999998 1.0000\n O O5 1.0 0.505356 0.247532 0.32077999999999995 1.0000\n O O6 1.0 0.505356 0.752468 0.6792199999999997 1.0000\n O O7 1.0 0.494644 0.252468 0.82078 1.0000\n O O8 1.0 0.494644 0.7475320000000002 0.1792199999999999 1.0000\n O O9 1.0 0.163321 0.2212600000000001 0.680772 1.0000\n O O10 1.0 0.163321 0.77874 0.31922799999999985 1.0000\n O O11 1.0 0.8366790000000001 0.27874 0.180772 1.0000\n O O12 1.0 0.8366790000000001 0.72126 0.8192279999999996 1.0000\n O O13 1.0 0.3463920000000001 0.562913 0.386898 1.0000\n O O14 1.0 0.3463920000000001 0.437087 0.613102 1.0000\n O O15 1.0 0.6536080000000002 0.9370870000000001 0.8868979999999999 1.0000\n O O16 1.0 0.6536080000000002 0.062913 0.11310199999999998 1.0000\n O O17 1.0 0.322926 0.123739 0.8744409999999997 1.0000\n O O18 1.0 0.322926 0.8762610000000001 0.125559 1.0000\n O O19 1.0 0.677074 0.376261 0.37444099999999986 1.0000\n O O20 1.0 0.677074 0.623739 0.625559 1.0000\n O O21 1.0 0.250443 0.034987 0.645016 1.0000\n O O22 1.0 0.250443 0.9650130000000003 0.35498399999999986 1.0000\n O O23 1.0 0.749557 0.4650130000000002 0.145016 1.0000\n O O24 1.0 0.749557 0.534987 0.8549839999999996 1.0000\n O O25 1.0 0.109309 0.269586 0.369611 1.0000\n O O26 1.0 0.109309 0.730414 0.6303889999999996 1.0000\n O O27 1.0 0.8906910000000001 0.23041400000000006 0.869611 1.0000\n O O28 1.0 0.8906910000000001 0.769586 0.13038899999999998 1.0000\n O O29 1.0 0.493545 0.331494 0.13660999999999998 1.0000\n O O30 1.0 0.493545 0.668506 0.8633899999999999 1.0000\n O O31 1.0 0.506455 0.168506 0.63661 1.0000\n O O32 1.0 0.506455 0.8314940000000002 0.3633899999999998 1.0000\n O O33 1.0 0.130344 0.09388 0.23321799999999993 1.0000\n O O34 1.0 0.130344 0.90612 0.766782 1.0000\n O O35 1.0 0.869656 0.4061200000000001 0.7332179999999997 1.0000\n O O36 1.0 0.869656 0.59388 0.266782 1.0000\n O O37 1.0 0.252375 0.16733 0.5079919999999999 1.0000\n O O38 1.0 0.252375 0.8326700000000002 0.492008 1.0000\n O O39 1.0 0.7476250000000001 0.3326700000000001 0.007991999999999997 1.0000\n O O40 1.0 0.7476250000000001 0.66733 0.9920079999999998 1.0000\n O O41 1.0 0.005739 0.588068 0.09344699999999996 1.0000\n O O42 1.0 0.005739 0.411932 0.9065529999999998 1.0000\n O O43 1.0 0.994261 0.9119320000000001 0.593447 1.0000\n O O44 1.0 0.994261 0.088068 0.406553 1.0000\n O O45 1.0 0.092657 0.448573 0.208311 1.0000\n O O46 1.0 0.092657 0.551427 0.791689 1.0000\n O O47 1.0 0.9073430000000003 0.051427 0.7083109999999998 1.0000\n O O48 1.0 0.9073430000000003 0.948573 0.291689 1.0000\n O O49 1.0 0.4853830000000001 0.08155800000000003 0.09504499999999996 1.0000\n O O50 1.0 0.4853830000000001 0.9184420000000001 0.9049549999999996 1.0000\n O O51 1.0 0.514617 0.418442 0.595045 1.0000\n O O52 1.0 0.514617 0.581558 0.40495499999999984 1.0000\n O O53 1.0 0.513072 0.337259 0.361958 1.0000\n O O54 1.0 0.513072 0.662741 0.638042 1.0000\n O O55 1.0 0.486928 0.162741 0.8619579999999999 1.0000\n O O56 1.0 0.486928 0.8372590000000001 0.13804199999999997 1.0000\n Es Es1 1.0 0.362614484 0.7035891599999999 0.30376755799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79645fcf-9243-48d5-91f3-497224098ca1", "mp_id": "mp-571288", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 1, and the inserted atom must be 3.27 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ta2Ag4Se8\n_chemical_formula_sum \"K2 Ta2 Ag4 Se8\"\n_cell_length_a 10.42076555\n_cell_length_b 10.420765549999999\n_cell_length_c 8.375799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.59204863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4535410000000001 0.821959 0.75 1.0000\n K K2 1.0 0.821959 0.4535409999999999 0.25 1.0000\n Ta Ta1 1.0 0.522601 0.297154 0.75 1.0000\n Ta Ta2 1.0 0.297154 0.522601 0.25 1.0000\n Ag Ag1 1.0 0.373571 0.373571 0.0 1.0000\n Ag Ag2 1.0 0.373571 0.373571 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.024637999999999907 0.7955159999999999 0.75 1.0000\n Ag Ag4 1.0 0.795516 0.024638 0.25 1.0000\n Se Se1 1.0 0.6508240000000001 0.630912 0.75 1.0000\n Se Se2 1.0 0.630912 0.650824 0.25 1.0000\n Se Se3 1.0 0.306658 0.067933 0.9935609999999999 1.0000\n Se Se4 1.0 0.06793299999999997 0.30665799999999993 0.4935610000000001 1.0000\n Se Se5 1.0 0.41057800000000005 0.839372 0.25 1.0000\n Se Se6 1.0 0.06793299999999997 0.30665799999999993 0.006439 1.0000\n Se Se7 1.0 0.306658 0.067933 0.5064389999999999 1.0000\n Se Se8 1.0 0.839372 0.41057799999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ta2Ag4Se8Nd\n_chemical_formula_sum \"K2 Ta2 Ag4 Se8 Nd1\"\n_cell_length_a 10.42076555\n_cell_length_b 10.420765549999999\n_cell_length_c 8.375799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.59204863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4535410000000001 0.821959 0.75 1.0000\n K K2 1.0 0.821959 0.4535409999999999 0.25 1.0000\n Ta Ta1 1.0 0.522601 0.297154 0.75 1.0000\n Ta Ta2 1.0 0.297154 0.522601 0.25 1.0000\n Ag Ag1 1.0 0.373571 0.373571 0.0 1.0000\n Ag Ag2 1.0 0.373571 0.373571 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.024637999999999907 0.7955159999999999 0.75 1.0000\n Ag Ag4 1.0 0.795516 0.024638 0.25 1.0000\n Se Se1 1.0 0.6508240000000001 0.630912 0.75 1.0000\n Se Se2 1.0 0.630912 0.650824 0.25 1.0000\n Se Se3 1.0 0.306658 0.067933 0.9935609999999999 1.0000\n Se Se4 1.0 0.06793299999999997 0.30665799999999993 0.4935610000000001 1.0000\n Se Se5 1.0 0.41057800000000005 0.839372 0.25 1.0000\n Se Se6 1.0 0.06793299999999997 0.30665799999999993 0.006439 1.0000\n Se Se7 1.0 0.306658 0.067933 0.5064389999999999 1.0000\n Se Se8 1.0 0.839372 0.41057799999999994 0.75 1.0000\n Nd Nd1 1.0 0.7336483899999999 0.4074068349999999 0.3975 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "721fd87b-9cbc-453b-b376-71ead91b4564", "mp_id": "mp-2713621", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 27, and the inserted atom must be 4.41 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48P\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P5 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n P P5 1.0 0.6587911985999999 0.33690002886 0.53062291924 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1eee5d65-c703-4071-ad20-114cbb96da3b", "mp_id": "mp-27741", "action_prompt": "Insert a Mn atom in the line between atoms at indices 3 and 11, and the inserted atom must be 3.45 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Au4I4\n_chemical_formula_sum \"Te4 Au4 I4\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Au4I4Mn\n_chemical_formula_sum \"Te4 Au4 I4 Mn1\"\n_cell_length_a 7.30427224\n_cell_length_b 7.646308469999999\n_cell_length_c 7.82800078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.89488352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.98550518 0.66041517 0.13826822000000008 1.0000\n Te Te2 1.0 0.5144948200000004 0.33958483 0.63826822 1.0000\n Te Te3 1.0 0.014494820000000005 0.33958483 0.8617317800000002 1.0000\n Te Te4 1.0 0.48550518 0.66041517 0.36173178000000017 1.0000\n Au Au1 1.0 0.23165741 0.46194128 0.13497436 1.0000\n Au Au2 1.0 0.26834259 0.53805872 0.6349743600000002 1.0000\n Au Au3 1.0 0.76834259 0.53805872 0.86502564 1.0000\n Au Au4 1.0 0.73165741 0.46194128 0.36502564000000015 1.0000\n I I1 1.0 0.38856716 0.18518553 0.07984866 1.0000\n I I2 1.0 0.1114328399999999 0.8148144699999996 0.5798486600000003 1.0000\n I I3 1.0 0.61143284 0.8148144699999996 0.9201513400000003 1.0000\n I I4 1.0 0.88856716 0.18518553 0.42015134000000015 1.0000\n Mn Mn1 1.0 0.74870465294 0.35009021508 0.39987975268000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7918ff4e-7363-440f-a8c0-e657319a5254", "mp_id": "mp-1016342", "action_prompt": "Insert a Mg atom in the line between atoms at indices 4 and 1, and the inserted atom must be 1.83 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Mg12Sb2\n_chemical_formula_sum \"Sr2 Mg12 Sb2\"\n_cell_length_a 5.19019\n_cell_length_b 6.954601\n_cell_length_c 11.657676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.49999999999999994 0.32841500000000007 1.0000\n Sr Sr2 1.0 0.0 0.0 0.8284150000000002 1.0000\n Mg Mg1 1.0 0.0 0.246813 0.07833200000000001 1.0000\n Mg Mg2 1.0 0.0 0.7531869999999999 0.07833200000000001 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.8393940000000001 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.276671 0.9257710000000002 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7233289999999998 0.9257710000000002 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.668193 1.0000\n Mg Mg7 1.0 0.0 0.746813 0.578332 1.0000\n Mg Mg8 1.0 0.0 0.253187 0.578332 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33939400000000003 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.776671 0.42577100000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22332899999999997 0.42577100000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.168193 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.49999999999999994 0.155793 1.0000\n Sb Sb2 1.0 0.49999999999999994 0.0 0.655793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Mg12Sb2Mg\n_chemical_formula_sum \"Sr2 Mg13 Sb2\"\n_cell_length_a 5.19019\n_cell_length_b 6.954601\n_cell_length_c 11.657676\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.49999999999999994 0.32841500000000007 1.0000\n Sr Sr2 1.0 0.0 0.0 0.8284150000000002 1.0000\n Mg Mg1 1.0 0.0 0.246813 0.07833200000000001 1.0000\n Mg Mg2 1.0 0.0 0.7531869999999999 0.07833200000000001 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999994 0.8393940000000001 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.276671 0.9257710000000002 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7233289999999998 0.9257710000000002 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.668193 1.0000\n Mg Mg7 1.0 0.0 0.746813 0.578332 1.0000\n Mg Mg8 1.0 0.0 0.253187 0.578332 1.0000\n Mg Mg9 1.0 0.0 0.0 0.33939400000000003 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.776671 0.42577100000000007 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.22332899999999997 0.42577100000000007 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.0 0.168193 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.49999999999999994 0.155793 1.0000\n Sb Sb2 1.0 0.49999999999999994 0.0 0.655793 1.0000\n Mg Mg13 1.0 0.0 0.23699999999999993 0.8336190460000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de0613b6-1589-4ad4-a85c-e0c28977b043", "mp_id": "mp-561248", "action_prompt": "Insert a Sr atom in the line between atoms at indices 11 and 23, and the inserted atom must be 1.68 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm8Cu8Te8S8\n_chemical_formula_sum \"Sm8 Cu8 Te8 S8\"\n_cell_length_a 7.567117\n_cell_length_b 7.593951\n_cell_length_c 12.702861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.522399 0.240523 0.068371 1.0000\n Sm Sm2 1.0 0.022399 0.259477 0.931629 1.0000\n Sm Sm3 1.0 0.477601 0.759477 0.931629 1.0000\n Sm Sm4 1.0 0.477601 0.740523 0.431629 1.0000\n Sm Sm5 1.0 0.977601 0.740523 0.068371 1.0000\n Sm Sm6 1.0 0.522399 0.259477 0.568371 1.0000\n Sm Sm7 1.0 0.022399 0.240523 0.431629 1.0000\n Sm Sm8 1.0 0.977601 0.759477 0.568371 1.0000\n Cu Cu1 1.0 0.169455 0.071182 0.209221 1.0000\n Cu Cu2 1.0 0.669455 0.071182 0.290779 1.0000\n Cu Cu3 1.0 0.169455 0.428818 0.709221 1.0000\n Cu Cu4 1.0 0.330545 0.571182 0.209221 1.0000\n Cu Cu5 1.0 0.830545 0.571182 0.290779 1.0000\n Cu Cu6 1.0 0.330545 0.928818 0.709221 1.0000\n Cu Cu7 1.0 0.669455 0.428818 0.790779 1.0000\n Cu Cu8 1.0 0.830545 0.928818 0.790779 1.0000\n Te Te1 1.0 0.890739 0.222021 0.692735 1.0000\n Te Te2 1.0 0.609261 0.777979 0.192735 1.0000\n Te Te3 1.0 0.609261 0.722021 0.692735 1.0000\n Te Te4 1.0 0.109261 0.777979 0.307265 1.0000\n Te Te5 1.0 0.109261 0.722021 0.8072650000000001 1.0000\n Te Te6 1.0 0.390739 0.222021 0.8072650000000001 1.0000\n Te Te7 1.0 0.890739 0.277979 0.192735 1.0000\n Te Te8 1.0 0.390739 0.277979 0.307265 1.0000\n S S1 1.0 0.759895 0.997982 0.961758 1.0000\n S S2 1.0 0.259895 0.997982 0.538242 1.0000\n S S3 1.0 0.740105 0.002018 0.461758 1.0000\n S S4 1.0 0.759895 0.502018 0.461758 1.0000\n S S5 1.0 0.240105 0.002018 0.038242 1.0000\n S S6 1.0 0.740105 0.497982 0.961758 1.0000\n S S7 1.0 0.259895 0.502018 0.038242 1.0000\n S S8 1.0 0.240105 0.497982 0.538242 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm8Cu8Te8S8Sr\n_chemical_formula_sum \"Sm8 Cu8 Te8 S8 Sr1\"\n_cell_length_a 7.567117\n_cell_length_b 7.593951\n_cell_length_c 12.702861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.522399 0.240523 0.068371 1.0000\n Sm Sm2 1.0 0.022399 0.259477 0.931629 1.0000\n Sm Sm3 1.0 0.477601 0.759477 0.931629 1.0000\n Sm Sm4 1.0 0.477601 0.740523 0.431629 1.0000\n Sm Sm5 1.0 0.977601 0.740523 0.068371 1.0000\n Sm Sm6 1.0 0.522399 0.259477 0.568371 1.0000\n Sm Sm7 1.0 0.022399 0.240523 0.431629 1.0000\n Sm Sm8 1.0 0.977601 0.759477 0.568371 1.0000\n Cu Cu1 1.0 0.169455 0.071182 0.209221 1.0000\n Cu Cu2 1.0 0.669455 0.071182 0.290779 1.0000\n Cu Cu3 1.0 0.169455 0.428818 0.709221 1.0000\n Cu Cu4 1.0 0.330545 0.571182 0.209221 1.0000\n Cu Cu5 1.0 0.830545 0.571182 0.290779 1.0000\n Cu Cu6 1.0 0.330545 0.928818 0.709221 1.0000\n Cu Cu7 1.0 0.669455 0.428818 0.790779 1.0000\n Cu Cu8 1.0 0.830545 0.928818 0.790779 1.0000\n Te Te1 1.0 0.890739 0.222021 0.692735 1.0000\n Te Te2 1.0 0.609261 0.777979 0.192735 1.0000\n Te Te3 1.0 0.609261 0.722021 0.692735 1.0000\n Te Te4 1.0 0.109261 0.777979 0.307265 1.0000\n Te Te5 1.0 0.109261 0.722021 0.8072650000000001 1.0000\n Te Te6 1.0 0.390739 0.222021 0.8072650000000001 1.0000\n Te Te7 1.0 0.890739 0.277979 0.192735 1.0000\n Te Te8 1.0 0.390739 0.277979 0.307265 1.0000\n S S1 1.0 0.759895 0.997982 0.961758 1.0000\n S S2 1.0 0.259895 0.997982 0.538242 1.0000\n S S3 1.0 0.740105 0.002018 0.461758 1.0000\n S S4 1.0 0.759895 0.502018 0.461758 1.0000\n S S5 1.0 0.240105 0.002018 0.038242 1.0000\n S S6 1.0 0.740105 0.497982 0.961758 1.0000\n S S7 1.0 0.259895 0.502018 0.038242 1.0000\n S S8 1.0 0.240105 0.497982 0.538242 1.0000\n Sr Sr1 1.0 0.369490518 0.3814796589999999 0.272655468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "284c39d1-7185-4a6a-afd6-6b8d7a8f481c", "mp_id": "mp-1178123", "action_prompt": "Insert a Tc atom in the line between atoms at indices 10 and 2, and the inserted atom must be 1.36 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co8O16\n_chemical_formula_sum \"Li4 Co8 O16\"\n_cell_length_a 5.72944164\n_cell_length_b 5.729441639999999\n_cell_length_c 9.404251\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.87882780999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.332212 0.667788 0.39484099999999994 1.0000\n Li Li2 1.0 0.0007360000000000185 0.999264 0.49582499999999996 1.0000\n Li Li3 1.0 0.999264 0.000736 0.9958249999999998 1.0000\n Li Li4 1.0 0.667788 0.332212 0.8948409999999999 1.0000\n Co Co1 1.0 0.17020400000000002 0.338088 0.712472 1.0000\n Co Co2 1.0 0.334899 0.665101 0.986996 1.0000\n Co Co3 1.0 0.661912 0.829796 0.712472 1.0000\n Co Co4 1.0 0.16906800000000013 0.830932 0.713263 1.0000\n Co Co5 1.0 0.8309320000000001 0.169068 0.213263 1.0000\n Co Co6 1.0 0.665101 0.334899 0.486996 1.0000\n Co Co7 1.0 0.33808800000000006 0.170204 0.21247199999999997 1.0000\n Co Co8 1.0 0.829796 0.661912 0.21247199999999997 1.0000\n O O1 1.0 0.17074600000000004 0.326646 0.105273 1.0000\n O O2 1.0 0.4820910000000001 0.517909 0.834082 1.0000\n O O3 1.0 0.3335910000000001 0.666409 0.6108669999999999 1.0000\n O O4 1.0 0.00010899999999996104 0.999891 0.806314 1.0000\n O O5 1.0 0.9998910000000001 0.00010900000000000002 0.306314 1.0000\n O O6 1.0 0.673354 0.8292540000000002 0.105273 1.0000\n O O7 1.0 0.040381999999999994 0.511323 0.8371479999999998 1.0000\n O O8 1.0 0.4886770000000002 0.9596180000000001 0.8371479999999998 1.0000\n O O9 1.0 0.836493 0.163507 0.604773 1.0000\n O O10 1.0 0.16350700000000007 0.8364929999999999 0.10477299999999999 1.0000\n O O11 1.0 0.511323 0.040382 0.337148 1.0000\n O O12 1.0 0.9596180000000001 0.488677 0.337148 1.0000\n O O13 1.0 0.666409 0.333591 0.11086699999999998 1.0000\n O O14 1.0 0.32664600000000005 0.170746 0.605273 1.0000\n O O15 1.0 0.517909 0.48209100000000005 0.334082 1.0000\n O O16 1.0 0.829254 0.673354 0.605273 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co8O16Tc\n_chemical_formula_sum \"Li4 Co8 O16 Tc1\"\n_cell_length_a 5.72944164\n_cell_length_b 5.729441639999999\n_cell_length_c 9.404251\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.87882780999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.332212 0.667788 0.39484099999999994 1.0000\n Li Li2 1.0 0.0007360000000000185 0.999264 0.49582499999999996 1.0000\n Li Li3 1.0 0.999264 0.000736 0.9958249999999998 1.0000\n Li Li4 1.0 0.667788 0.332212 0.8948409999999999 1.0000\n Co Co1 1.0 0.17020400000000002 0.338088 0.712472 1.0000\n Co Co2 1.0 0.334899 0.665101 0.986996 1.0000\n Co Co3 1.0 0.661912 0.829796 0.712472 1.0000\n Co Co4 1.0 0.16906800000000013 0.830932 0.713263 1.0000\n Co Co5 1.0 0.8309320000000001 0.169068 0.213263 1.0000\n Co Co6 1.0 0.665101 0.334899 0.486996 1.0000\n Co Co7 1.0 0.33808800000000006 0.170204 0.21247199999999997 1.0000\n Co Co8 1.0 0.829796 0.661912 0.21247199999999997 1.0000\n O O1 1.0 0.17074600000000004 0.326646 0.105273 1.0000\n O O2 1.0 0.4820910000000001 0.517909 0.834082 1.0000\n O O3 1.0 0.3335910000000001 0.666409 0.6108669999999999 1.0000\n O O4 1.0 0.00010899999999996104 0.999891 0.806314 1.0000\n O O5 1.0 0.9998910000000001 0.00010900000000000002 0.306314 1.0000\n O O6 1.0 0.673354 0.8292540000000002 0.105273 1.0000\n O O7 1.0 0.040381999999999994 0.511323 0.8371479999999998 1.0000\n O O8 1.0 0.4886770000000002 0.9596180000000001 0.8371479999999998 1.0000\n O O9 1.0 0.836493 0.163507 0.604773 1.0000\n O O10 1.0 0.16350700000000007 0.8364929999999999 0.10477299999999999 1.0000\n O O11 1.0 0.511323 0.040382 0.337148 1.0000\n O O12 1.0 0.9596180000000001 0.488677 0.337148 1.0000\n O O13 1.0 0.666409 0.333591 0.11086699999999998 1.0000\n O O14 1.0 0.32664600000000005 0.170746 0.605273 1.0000\n O O15 1.0 0.517909 0.48209100000000005 0.334082 1.0000\n O O16 1.0 0.829254 0.673354 0.605273 1.0000\n Tc Tc1 1.0 0.44321498400000003 0.143258588 0.337025127 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1be3d80a-315d-4946-8aee-0916687bd8c8", "mp_id": "mp-2232163", "action_prompt": "Insert a Cm atom in the line between atoms at indices 13 and 5, and the inserted atom must be 2.01 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe2S2O8F2\n_chemical_formula_sum \"Mg1 Fe2 S2 O8 F2\"\n_cell_length_a 5.43255704\n_cell_length_b 5.43448225\n_cell_length_c 7.72976369\n_cell_angle_alpha 68.54836201\n_cell_angle_beta 72.66019112000001\n_cell_angle_gamma 91.96954964000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6752790000000002 0.42275599999999997 0.864348 1.0000\n Fe Fe1 1.0 0.05593899999999999 0.464727 0.46805099999999994 1.0000\n Fe Fe2 1.0 0.991334 0.9773779999999999 0.018462999999999993 1.0000\n S S1 1.0 0.5750080000000001 0.9169689999999999 0.7621309999999999 1.0000\n S S2 1.0 0.403161 0.08449700000000004 0.24457899999999994 1.0000\n O O1 1.0 0.668441 0.773661 0.62981 1.0000\n O O2 1.0 0.2980050000000001 0.20682499999999998 0.385446 1.0000\n O O3 1.0 0.673994 0.21165900000000007 0.666114 1.0000\n O O4 1.0 0.35438799999999976 0.79274 0.3375 1.0000\n O O5 1.0 0.2870950000000001 0.8726200000000001 0.8344769999999997 1.0000\n O O6 1.0 0.6959159999999998 0.18047 0.142503 1.0000\n O O7 1.0 0.6802450000000001 0.7878490000000002 0.9301029999999999 1.0000\n O O8 1.0 0.30198 0.193361 0.07064199999999998 1.0000\n F F1 1.0 0.9119050000000001 0.642102 0.259458 1.0000\n F F2 1.0 0.03981000000000015 0.37238600000000016 0.7613759999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe2S2O8F2Cm\n_chemical_formula_sum \"Mg1 Fe2 S2 O8 F2 Cm1\"\n_cell_length_a 5.43255704\n_cell_length_b 5.43448225\n_cell_length_c 7.72976369\n_cell_angle_alpha 68.54836201\n_cell_angle_beta 72.66019112000001\n_cell_angle_gamma 91.96954964000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6752790000000002 0.42275599999999997 0.864348 1.0000\n Fe Fe1 1.0 0.05593899999999999 0.464727 0.46805099999999994 1.0000\n Fe Fe2 1.0 0.991334 0.9773779999999999 0.018462999999999993 1.0000\n S S1 1.0 0.5750080000000001 0.9169689999999999 0.7621309999999999 1.0000\n S S2 1.0 0.403161 0.08449700000000004 0.24457899999999994 1.0000\n O O1 1.0 0.668441 0.773661 0.62981 1.0000\n O O2 1.0 0.2980050000000001 0.20682499999999998 0.385446 1.0000\n O O3 1.0 0.673994 0.21165900000000007 0.666114 1.0000\n O O4 1.0 0.35438799999999976 0.79274 0.3375 1.0000\n O O5 1.0 0.2870950000000001 0.8726200000000001 0.8344769999999997 1.0000\n O O6 1.0 0.6959159999999998 0.18047 0.142503 1.0000\n O O7 1.0 0.6802450000000001 0.7878490000000002 0.9301029999999999 1.0000\n O O8 1.0 0.30198 0.193361 0.07064199999999998 1.0000\n F F1 1.0 0.9119050000000001 0.642102 0.259458 1.0000\n F F2 1.0 0.03981000000000015 0.37238600000000016 0.7613759999999997 1.0000\n Cm Cm1 1.0 0.7556011119999999 0.7265628780000001 0.497223984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "295b60d5-af26-47d9-8833-5dd9b944082b", "mp_id": "mp-2218162", "action_prompt": "Insert a Zn atom in the line between atoms at indices 0 and 4, and the inserted atom must be 2.59 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgNbBi3O7\n_chemical_formula_sum \"Mg1 Nb1 Bi3 O7\"\n_cell_length_a 3.69064346\n_cell_length_b 3.6439558000000005\n_cell_length_c 18.48304426\n_cell_angle_alpha 66.78290387000001\n_cell_angle_beta 60.61722274999999\n_cell_angle_gamma 60.44509576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.91872982 0.2880024199999999 0.88341539 1.0000\n Nb Nb1 1.0 0.9631534200000001 0.055390699999999966 0.48901562 1.0000\n Bi Bi1 1.0 0.21397861 0.77697067 0.06500054 1.0000\n Bi Bi2 1.0 0.09163095999999984 0.8865355000000001 0.29114126 1.0000\n Bi Bi3 1.0 0.97816808 0.15141234000000003 0.6869561 1.0000\n O O1 1.0 0.2982468499999999 0.14831165000000002 0.35865566 1.0000\n O O2 1.0 0.2967317500000001 0.3210005 0.52249212 1.0000\n O O3 1.0 0.9067368 0.6301300000000001 0.21564991 1.0000\n O O4 1.0 0.7783965200000004 0.7202632199999999 0.45252184 1.0000\n O O5 1.0 0.17230139000000008 0.4117640000000001 0.75812101 1.0000\n O O6 1.0 0.77249562 0.89306767 0.61741998 1.0000\n O O7 1.0 0.5292631700000002 0.9280503299999998 0.91073457 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgNbBi3O7Zn\n_chemical_formula_sum \"Mg1 Nb1 Bi3 O7 Zn1\"\n_cell_length_a 3.69064346\n_cell_length_b 3.6439558000000005\n_cell_length_c 18.48304426\n_cell_angle_alpha 66.78290387000001\n_cell_angle_beta 60.61722274999999\n_cell_angle_gamma 60.44509576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.91872982 0.2880024199999999 0.88341539 1.0000\n Nb Nb1 1.0 0.9631534200000001 0.055390699999999966 0.48901562 1.0000\n Bi Bi1 1.0 0.21397861 0.77697067 0.06500054 1.0000\n Bi Bi2 1.0 0.09163095999999984 0.8865355000000001 0.29114126 1.0000\n Bi Bi3 1.0 0.97816808 0.15141234000000003 0.6869561 1.0000\n O O1 1.0 0.2982468499999999 0.14831165000000002 0.35865566 1.0000\n O O2 1.0 0.2967317500000001 0.3210005 0.52249212 1.0000\n O O3 1.0 0.9067368 0.6301300000000001 0.21564991 1.0000\n O O4 1.0 0.7783965200000004 0.7202632199999999 0.45252184 1.0000\n O O5 1.0 0.17230139000000008 0.4117640000000001 0.75812101 1.0000\n O O6 1.0 0.77249562 0.89306767 0.61741998 1.0000\n O O7 1.0 0.5292631700000002 0.9280503299999998 0.91073457 1.0000\n Zn Zn1 1.0 0.9599205341800005 0.19334549456000003 0.74726910203 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c62f2c3-23bf-4f33-9ed1-133e053a5b2b", "mp_id": "mp-2227447", "action_prompt": "Insert a Mn atom in the line between atoms at indices 5 and 3, and the inserted atom must be 0.71 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn3HO6\n_chemical_formula_sum \"Mg1 Mn3 H1 O6\"\n_cell_length_a 3.00975532\n_cell_length_b 5.20196557\n_cell_length_c 7.42103346\n_cell_angle_alpha 92.90304337\n_cell_angle_beta 101.50906820000002\n_cell_angle_gamma 89.93480920999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8319404899999998 0.96892342 0.63176951 1.0000\n Mn Mn1 1.0 0.01604056 0.97776228 0.01580229 1.0000\n Mn Mn2 1.0 0.3724082699999999 0.4716404900000001 0.72140977 1.0000\n Mn Mn3 1.0 0.6537965599999999 0.49235775 0.29433045 1.0000\n H H1 1.0 0.202903 0.9259700700000001 0.36431093 1.0000\n O O1 1.0 0.5761200799999998 0.8149545500000003 0.13584792 1.0000\n O O2 1.0 0.4347923700000001 0.11517775000000008 0.8511628700000003 1.0000\n O O3 1.0 0.10460469999999998 0.28003481 0.19511253 1.0000\n O O4 1.0 0.91853069 0.68271801 0.8156162100000002 1.0000\n O O5 1.0 0.25215444000000004 0.81189894 0.46878303000000016 1.0000\n O O6 1.0 0.79405984 0.33453893000000007 0.5626504900000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn3HO6Mn\n_chemical_formula_sum \"Mg1 Mn4 H1 O6\"\n_cell_length_a 3.00975532\n_cell_length_b 5.20196557\n_cell_length_c 7.42103346\n_cell_angle_alpha 92.90304337\n_cell_angle_beta 101.50906820000002\n_cell_angle_gamma 89.93480920999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8319404899999998 0.96892342 0.63176951 1.0000\n Mn Mn1 1.0 0.01604056 0.97776228 0.01580229 1.0000\n Mn Mn2 1.0 0.3724082699999999 0.4716404900000001 0.72140977 1.0000\n Mn Mn3 1.0 0.6537965599999999 0.49235775 0.29433045 1.0000\n H H1 1.0 0.202903 0.9259700700000001 0.36431093 1.0000\n O O1 1.0 0.5761200799999998 0.8149545500000003 0.13584792 1.0000\n O O2 1.0 0.4347923700000001 0.11517775000000008 0.8511628700000003 1.0000\n O O3 1.0 0.10460469999999998 0.28003481 0.19511253 1.0000\n O O4 1.0 0.91853069 0.68271801 0.8156162100000002 1.0000\n O O5 1.0 0.25215444000000004 0.81189894 0.46878303000000016 1.0000\n O O6 1.0 0.79405984 0.33453893000000007 0.5626504900000002 1.0000\n Mn Mn4 1.0 0.6026077596799998 0.7049490412000001 0.18989046273000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41f40539-4d4a-4a50-971f-83e7f815d5e2", "mp_id": "mp-757417", "action_prompt": "Insert a No atom in the line between atoms at indices 5 and 7, and the inserted atom must be 2.65 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3NiP4O16\n_chemical_formula_sum \"Li4 Mn3 Ni1 P4 O16\"\n_cell_length_a 6.101448\n_cell_length_b 4.768228\n_cell_length_c 10.43285751\n_cell_angle_alpha 89.89808202999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250039 0.999678 0.9986499999999999 1.0000\n Li Li2 1.0 0.7499610000000002 0.999678 0.9986499999999999 1.0000\n Li Li3 1.0 0.749547 0.500946 0.50182 1.0000\n Li Li4 1.0 0.250453 0.500946 0.50182 1.0000\n Mn Mn1 1.0 0.0 0.027907000000000005 0.282502 1.0000\n Mn Mn2 1.0 0.0 0.47251100000000007 0.779052 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.526319 0.219989 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.9805300000000001 0.721968 1.0000\n P P1 1.0 0.49999999999999994 0.08728600000000002 0.41189599999999993 1.0000\n P P2 1.0 0.49999999999999994 0.407907 0.9031349999999999 1.0000\n P P3 1.0 0.0 0.59068 0.091544 1.0000\n P P4 1.0 0.0 0.913231 0.593525 1.0000\n O O1 1.0 0.49999999999999994 0.204718 0.550968 1.0000\n O O2 1.0 0.29860800000000004 0.22395200000000004 0.341714 1.0000\n O O3 1.0 0.701392 0.22395200000000004 0.341714 1.0000\n O O4 1.0 0.0 0.235564 0.59481 1.0000\n O O5 1.0 0.0 0.268354 0.095571 1.0000\n O O6 1.0 0.29904800000000004 0.26762500000000006 0.834102 1.0000\n O O7 1.0 0.700952 0.26762500000000006 0.834102 1.0000\n O O8 1.0 0.49999999999999994 0.29165 0.042511 1.0000\n O O9 1.0 0.0 0.71233 0.953369 1.0000\n O O10 1.0 0.7976540000000003 0.724579 0.161143 1.0000\n O O11 1.0 0.202346 0.724579 0.161143 1.0000\n O O12 1.0 0.49999999999999994 0.730308 0.897097 1.0000\n O O13 1.0 0.49999999999999994 0.765578 0.404692 1.0000\n O O14 1.0 0.7949990000000001 0.782505 0.66321 1.0000\n O O15 1.0 0.205001 0.782505 0.66321 1.0000\n O O16 1.0 0.0 0.786554 0.456093 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3NiP4O16No\n_chemical_formula_sum \"Li4 Mn3 Ni1 P4 O16 No1\"\n_cell_length_a 6.101448\n_cell_length_b 4.768228\n_cell_length_c 10.43285751\n_cell_angle_alpha 89.89808202999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250039 0.999678 0.9986499999999999 1.0000\n Li Li2 1.0 0.7499610000000002 0.999678 0.9986499999999999 1.0000\n Li Li3 1.0 0.749547 0.500946 0.50182 1.0000\n Li Li4 1.0 0.250453 0.500946 0.50182 1.0000\n Mn Mn1 1.0 0.0 0.027907000000000005 0.282502 1.0000\n Mn Mn2 1.0 0.0 0.47251100000000007 0.779052 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.526319 0.219989 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.9805300000000001 0.721968 1.0000\n P P1 1.0 0.49999999999999994 0.08728600000000002 0.41189599999999993 1.0000\n P P2 1.0 0.49999999999999994 0.407907 0.9031349999999999 1.0000\n P P3 1.0 0.0 0.59068 0.091544 1.0000\n P P4 1.0 0.0 0.913231 0.593525 1.0000\n O O1 1.0 0.49999999999999994 0.204718 0.550968 1.0000\n O O2 1.0 0.29860800000000004 0.22395200000000004 0.341714 1.0000\n O O3 1.0 0.701392 0.22395200000000004 0.341714 1.0000\n O O4 1.0 0.0 0.235564 0.59481 1.0000\n O O5 1.0 0.0 0.268354 0.095571 1.0000\n O O6 1.0 0.29904800000000004 0.26762500000000006 0.834102 1.0000\n O O7 1.0 0.700952 0.26762500000000006 0.834102 1.0000\n O O8 1.0 0.49999999999999994 0.29165 0.042511 1.0000\n O O9 1.0 0.0 0.71233 0.953369 1.0000\n O O10 1.0 0.7976540000000003 0.724579 0.161143 1.0000\n O O11 1.0 0.202346 0.724579 0.161143 1.0000\n O O12 1.0 0.49999999999999994 0.730308 0.897097 1.0000\n O O13 1.0 0.49999999999999994 0.765578 0.404692 1.0000\n O O14 1.0 0.7949990000000001 0.782505 0.66321 1.0000\n O O15 1.0 0.205001 0.782505 0.66321 1.0000\n O O16 1.0 0.0 0.786554 0.456093 1.0000\n No No1 1.0 0.3365 0.8144077870000002 0.740634468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34fd38d2-c682-4865-9443-3ffd3fd20355", "mp_id": "mp-1182309", "action_prompt": "Insert a Mt atom in the line between atoms at indices 0 and 13, and the inserted atom must be 0.48 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2B4O20\n_chemical_formula_sum \"Ca2 B4 O20\"\n_cell_length_a 8.50278134\n_cell_length_b 8.50278134\n_cell_length_c 8.857175189999998\n_cell_angle_alpha 70.68163003\n_cell_angle_beta 70.68163003\n_cell_angle_gamma 42.86706253999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9299490000000001 0.07005100000000002 0.75 1.0000\n Ca Ca2 1.0 0.07005099999999997 0.929949 0.25 1.0000\n B B1 1.0 0.2946770000000002 0.6029659999999999 0.944289 1.0000\n B B2 1.0 0.3970340000000002 0.7053229999999998 0.555711 1.0000\n B B3 1.0 0.7053230000000006 0.397034 0.055711 1.0000\n B B4 1.0 0.6029660000000002 0.29467699999999997 0.444289 1.0000\n O O1 1.0 0.09961800000000016 0.7199139999999999 0.893835 1.0000\n O O2 1.0 0.2800859999999999 0.900382 0.606165 1.0000\n O O3 1.0 0.9003820000000005 0.280086 0.106165 1.0000\n O O4 1.0 0.7199140000000002 0.09961799999999998 0.393835 1.0000\n O O5 1.0 0.49404399999999976 0.365814 0.9314409999999996 1.0000\n O O6 1.0 0.6341860000000001 0.505956 0.568559 1.0000\n O O7 1.0 0.5059560000000001 0.6341859999999999 0.068559 1.0000\n O O8 1.0 0.3658140000000001 0.49404399999999987 0.431441 1.0000\n O O9 1.0 0.053871999999999906 0.579317 0.273039 1.0000\n O O10 1.0 0.42068300000000014 0.9461279999999997 0.226961 1.0000\n O O11 1.0 0.9461280000000001 0.42068299999999986 0.726961 1.0000\n O O12 1.0 0.579317 0.053872 0.773039 1.0000\n O O13 1.0 0.2921410000000002 0.7359249999999999 0.011744 1.0000\n O O14 1.0 0.264075 0.7078589999999999 0.488256 1.0000\n O O15 1.0 0.7078590000000002 0.26407499999999995 0.9882559999999999 1.0000\n O O16 1.0 0.7359250000000002 0.29214099999999993 0.511744 1.0000\n O O17 1.0 0.564685 0.9563509999999998 0.201623 1.0000\n O O18 1.0 0.04364900000000005 0.43531499999999995 0.298377 1.0000\n O O19 1.0 0.4353150000000002 0.043648999999999986 0.798377 1.0000\n O O20 1.0 0.9563510000000002 0.5646849999999998 0.701623 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2B4O20Mt\n_chemical_formula_sum \"Ca2 B4 O20 Mt1\"\n_cell_length_a 8.50278134\n_cell_length_b 8.50278134\n_cell_length_c 8.857175189999998\n_cell_angle_alpha 70.68163003\n_cell_angle_beta 70.68163003\n_cell_angle_gamma 42.86706253999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9299490000000001 0.07005100000000002 0.75 1.0000\n Ca Ca2 1.0 0.07005099999999997 0.929949 0.25 1.0000\n B B1 1.0 0.2946770000000002 0.6029659999999999 0.944289 1.0000\n B B2 1.0 0.3970340000000002 0.7053229999999998 0.555711 1.0000\n B B3 1.0 0.7053230000000006 0.397034 0.055711 1.0000\n B B4 1.0 0.6029660000000002 0.29467699999999997 0.444289 1.0000\n O O1 1.0 0.09961800000000016 0.7199139999999999 0.893835 1.0000\n O O2 1.0 0.2800859999999999 0.900382 0.606165 1.0000\n O O3 1.0 0.9003820000000005 0.280086 0.106165 1.0000\n O O4 1.0 0.7199140000000002 0.09961799999999998 0.393835 1.0000\n O O5 1.0 0.49404399999999976 0.365814 0.9314409999999996 1.0000\n O O6 1.0 0.6341860000000001 0.505956 0.568559 1.0000\n O O7 1.0 0.5059560000000001 0.6341859999999999 0.068559 1.0000\n O O8 1.0 0.3658140000000001 0.49404399999999987 0.431441 1.0000\n O O9 1.0 0.053871999999999906 0.579317 0.273039 1.0000\n O O10 1.0 0.42068300000000014 0.9461279999999997 0.226961 1.0000\n O O11 1.0 0.9461280000000001 0.42068299999999986 0.726961 1.0000\n O O12 1.0 0.579317 0.053872 0.773039 1.0000\n O O13 1.0 0.2921410000000002 0.7359249999999999 0.011744 1.0000\n O O14 1.0 0.264075 0.7078589999999999 0.488256 1.0000\n O O15 1.0 0.7078590000000002 0.26407499999999995 0.9882559999999999 1.0000\n O O16 1.0 0.7359250000000002 0.29214099999999993 0.511744 1.0000\n O O17 1.0 0.564685 0.9563509999999998 0.201623 1.0000\n O O18 1.0 0.04364900000000005 0.43531499999999995 0.298377 1.0000\n O O19 1.0 0.4353150000000002 0.043648999999999986 0.798377 1.0000\n O O20 1.0 0.9563510000000002 0.5646849999999998 0.701623 1.0000\n Mt Mt1 1.0 0.87015069 0.11499425800000002 0.716232746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1f9edbd-ac2e-49b5-8afb-680e552a5e57", "mp_id": "mp-2217709", "action_prompt": "Insert a Sn atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.59 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiZnBi2O6\n_chemical_formula_sum \"Mg1 Ti1 Zn1 Bi2 O6\"\n_cell_length_a 5.58067916\n_cell_length_b 5.58067916\n_cell_length_c 6.72851355\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.16416929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.15105586000000001 0.84894414 0.0 1.0000\n Ti Ti1 1.0 0.46146525999999993 0.53853474 0.0 1.0000\n Zn Zn1 1.0 0.46444189999999996 0.5355581 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.8443220199999999 0.15567798 0.75040723 1.0000\n Bi Bi2 1.0 0.8443220199999999 0.15567798 0.24959277 1.0000\n O O1 1.0 0.09190694999999999 0.35789204 0.49999999999999994 1.0000\n O O2 1.0 0.64210796 0.90809305 0.49999999999999994 1.0000\n O O3 1.0 0.11229996 0.48280065 0.0 1.0000\n O O4 1.0 0.5171993500000001 0.8877000400000001 0.0 1.0000\n O O5 1.0 0.56902186 0.43097814 0.76837971 1.0000\n O O6 1.0 0.56902186 0.43097814 0.2316202900000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiZnBi2O6Sn\n_chemical_formula_sum \"Mg1 Ti1 Zn1 Bi2 O6 Sn1\"\n_cell_length_a 5.58067916\n_cell_length_b 5.58067916\n_cell_length_c 6.72851355\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.16416929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.15105586000000001 0.84894414 0.0 1.0000\n Ti Ti1 1.0 0.46146525999999993 0.53853474 0.0 1.0000\n Zn Zn1 1.0 0.46444189999999996 0.5355581 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.8443220199999999 0.15567798 0.75040723 1.0000\n Bi Bi2 1.0 0.8443220199999999 0.15567798 0.24959277 1.0000\n O O1 1.0 0.09190694999999999 0.35789204 0.49999999999999994 1.0000\n O O2 1.0 0.64210796 0.90809305 0.49999999999999994 1.0000\n O O3 1.0 0.11229996 0.48280065 0.0 1.0000\n O O4 1.0 0.5171993500000001 0.8877000400000001 0.0 1.0000\n O O5 1.0 0.56902186 0.43097814 0.76837971 1.0000\n O O6 1.0 0.56902186 0.43097814 0.2316202900000001 1.0000\n Sn Sn1 1.0 0.5476770508400001 0.89267593444 0.12199999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87f8591c-5187-4045-ae32-335b36934699", "mp_id": "mp-755742", "action_prompt": "Insert a Mt atom in the line between atoms at indices 7 and 3, and the inserted atom must be 0.93 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Sb4O14\n_chemical_formula_sum \"Ho4 Sb4 O14\"\n_cell_length_a 7.53854295\n_cell_length_b 7.53854295\n_cell_length_c 7.53854295\n_cell_angle_alpha 121.21490040999998\n_cell_angle_beta 118.52242450000001\n_cell_angle_gamma 90.2433866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ho Ho3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.0 0.0 1.0000\n Sb Sb1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb2 1.0 0.9999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb3 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.4999999999999997 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.128841 0.828191 0.203126 1.0000\n O O2 1.0 0.11902999999999991 0.872165 0.753134 1.0000\n O O3 1.0 0.371159 0.5742850000000002 0.69935 1.0000\n O O4 1.0 0.125065 0.425715 0.796874 1.0000\n O O5 1.0 0.625065 0.828191 0.69935 1.0000\n O O6 1.0 0.38097 0.134104 0.753134 1.0000\n O O7 1.0 0.7499999999999997 0.5315939999999999 0.7815939999999999 1.0000\n O O8 1.0 0.24999999999999983 0.4684060000000001 0.21840599999999996 1.0000\n O O9 1.0 0.61903 0.865896 0.24686599999999997 1.0000\n O O10 1.0 0.628841 0.425715 0.30065 1.0000\n O O11 1.0 0.874935 0.5742850000000002 0.203126 1.0000\n O O12 1.0 0.374935 0.171809 0.30065 1.0000\n O O13 1.0 0.8809699999999997 0.127835 0.24686599999999997 1.0000\n O O14 1.0 0.8711589999999997 0.171809 0.796874 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Sb4O14Mt\n_chemical_formula_sum \"Ho4 Sb4 O14 Mt1\"\n_cell_length_a 7.53854295\n_cell_length_b 7.53854295\n_cell_length_c 7.53854295\n_cell_angle_alpha 121.21490040999998\n_cell_angle_beta 118.52242450000001\n_cell_angle_gamma 90.2433866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ho Ho3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.0 0.0 1.0000\n Sb Sb1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sb Sb2 1.0 0.9999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb3 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.4999999999999997 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.128841 0.828191 0.203126 1.0000\n O O2 1.0 0.11902999999999991 0.872165 0.753134 1.0000\n O O3 1.0 0.371159 0.5742850000000002 0.69935 1.0000\n O O4 1.0 0.125065 0.425715 0.796874 1.0000\n O O5 1.0 0.625065 0.828191 0.69935 1.0000\n O O6 1.0 0.38097 0.134104 0.753134 1.0000\n O O7 1.0 0.7499999999999997 0.5315939999999999 0.7815939999999999 1.0000\n O O8 1.0 0.24999999999999983 0.4684060000000001 0.21840599999999996 1.0000\n O O9 1.0 0.61903 0.865896 0.24686599999999997 1.0000\n O O10 1.0 0.628841 0.425715 0.30065 1.0000\n O O11 1.0 0.874935 0.5742850000000002 0.203126 1.0000\n O O12 1.0 0.374935 0.171809 0.30065 1.0000\n O O13 1.0 0.8809699999999997 0.127835 0.24686599999999997 1.0000\n O O14 1.0 0.8711589999999997 0.171809 0.796874 1.0000\n Mt Mt1 1.0 0.4999999999999997 0.0 0.37699999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "150b2058-3451-4e94-a6ad-45919a3caaa9", "mp_id": "mp-729312", "action_prompt": "Insert a Li atom in the line between atoms at indices 28 and 17, and the inserted atom must be 0.71 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8In4Br20O4\n_chemical_formula_sum \"K8 In4 Br20 O4\"\n_cell_length_a 8.351858\n_cell_length_b 10.76391\n_cell_length_c 13.275205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.13854 0.48698800000000003 0.353939 1.0000\n K K2 1.0 0.36146 0.013012 0.8539389999999999 1.0000\n K K3 1.0 0.8614599999999999 0.9869880000000001 0.646061 1.0000\n K K4 1.0 0.63854 0.513012 0.146061 1.0000\n K K5 1.0 0.8614599999999999 0.513012 0.646061 1.0000\n K K6 1.0 0.63854 0.9869880000000001 0.146061 1.0000\n K K7 1.0 0.13854 0.013012 0.353939 1.0000\n K K8 1.0 0.36146 0.48698800000000003 0.8539389999999999 1.0000\n In In1 1.0 0.225624 0.7500000000000001 0.103241 1.0000\n In In2 1.0 0.274376 0.7500000000000001 0.603241 1.0000\n In In3 1.0 0.774376 0.25 0.8967589999999999 1.0000\n In In4 1.0 0.7256239999999999 0.25 0.396759 1.0000\n Br Br1 1.0 0.896093 0.7500000000000001 0.19753299999999993 1.0000\n Br Br2 1.0 0.603907 0.7500000000000001 0.697533 1.0000\n Br Br3 1.0 0.103907 0.25 0.8024669999999997 1.0000\n Br Br4 1.0 0.396093 0.25 0.30246699999999993 1.0000\n Br Br5 1.0 0.376986 0.7500000000000001 0.2781509999999999 1.0000\n Br Br6 1.0 0.12301399999999998 0.7500000000000001 0.7781509999999998 1.0000\n Br Br7 1.0 0.623014 0.25 0.721849 1.0000\n Br Br8 1.0 0.876986 0.25 0.221849 1.0000\n Br Br9 1.0 0.4841 0.7500000000000001 0.9862089999999998 1.0000\n Br Br10 1.0 0.0159 0.7500000000000001 0.48620899999999995 1.0000\n Br Br11 1.0 0.5159 0.25 0.013790999999999994 1.0000\n Br Br12 1.0 0.9840999999999999 0.25 0.513791 1.0000\n Br Br13 1.0 0.201164 0.502702 0.096534 1.0000\n Br Br14 1.0 0.298836 0.9972980000000001 0.596534 1.0000\n Br Br15 1.0 0.798836 0.002702 0.903466 1.0000\n Br Br16 1.0 0.7011639999999999 0.497298 0.4034659999999998 1.0000\n Br Br17 1.0 0.798836 0.497298 0.903466 1.0000\n Br Br18 1.0 0.7011639999999999 0.002702 0.4034659999999998 1.0000\n Br Br19 1.0 0.201164 0.9972980000000001 0.096534 1.0000\n Br Br20 1.0 0.298836 0.502702 0.596534 1.0000\n O O1 1.0 0.000518 0.7500000000000001 0.024663 1.0000\n O O2 1.0 0.4994819999999999 0.7500000000000001 0.524663 1.0000\n O O3 1.0 0.999482 0.25 0.9753369999999999 1.0000\n O O4 1.0 0.500518 0.25 0.47533699999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8In4Br20O4Li\n_chemical_formula_sum \"K8 In4 Br20 O4 Li1\"\n_cell_length_a 8.351858\n_cell_length_b 10.76391\n_cell_length_c 13.275205\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.13854 0.48698800000000003 0.353939 1.0000\n K K2 1.0 0.36146 0.013012 0.8539389999999999 1.0000\n K K3 1.0 0.8614599999999999 0.9869880000000001 0.646061 1.0000\n K K4 1.0 0.63854 0.513012 0.146061 1.0000\n K K5 1.0 0.8614599999999999 0.513012 0.646061 1.0000\n K K6 1.0 0.63854 0.9869880000000001 0.146061 1.0000\n K K7 1.0 0.13854 0.013012 0.353939 1.0000\n K K8 1.0 0.36146 0.48698800000000003 0.8539389999999999 1.0000\n In In1 1.0 0.225624 0.7500000000000001 0.103241 1.0000\n In In2 1.0 0.274376 0.7500000000000001 0.603241 1.0000\n In In3 1.0 0.774376 0.25 0.8967589999999999 1.0000\n In In4 1.0 0.7256239999999999 0.25 0.396759 1.0000\n Br Br1 1.0 0.896093 0.7500000000000001 0.19753299999999993 1.0000\n Br Br2 1.0 0.603907 0.7500000000000001 0.697533 1.0000\n Br Br3 1.0 0.103907 0.25 0.8024669999999997 1.0000\n Br Br4 1.0 0.396093 0.25 0.30246699999999993 1.0000\n Br Br5 1.0 0.376986 0.7500000000000001 0.2781509999999999 1.0000\n Br Br6 1.0 0.12301399999999998 0.7500000000000001 0.7781509999999998 1.0000\n Br Br7 1.0 0.623014 0.25 0.721849 1.0000\n Br Br8 1.0 0.876986 0.25 0.221849 1.0000\n Br Br9 1.0 0.4841 0.7500000000000001 0.9862089999999998 1.0000\n Br Br10 1.0 0.0159 0.7500000000000001 0.48620899999999995 1.0000\n Br Br11 1.0 0.5159 0.25 0.013790999999999994 1.0000\n Br Br12 1.0 0.9840999999999999 0.25 0.513791 1.0000\n Br Br13 1.0 0.201164 0.502702 0.096534 1.0000\n Br Br14 1.0 0.298836 0.9972980000000001 0.596534 1.0000\n Br Br15 1.0 0.798836 0.002702 0.903466 1.0000\n Br Br16 1.0 0.7011639999999999 0.497298 0.4034659999999998 1.0000\n Br Br17 1.0 0.798836 0.497298 0.903466 1.0000\n Br Br18 1.0 0.7011639999999999 0.002702 0.4034659999999998 1.0000\n Br Br19 1.0 0.201164 0.9972980000000001 0.096534 1.0000\n Br Br20 1.0 0.298836 0.502702 0.596534 1.0000\n O O1 1.0 0.000518 0.7500000000000001 0.024663 1.0000\n O O2 1.0 0.4994819999999999 0.7500000000000001 0.524663 1.0000\n O O3 1.0 0.999482 0.25 0.9753369999999999 1.0000\n O O4 1.0 0.500518 0.25 0.47533699999999984 1.0000\n Li Li1 1.0 0.7251714020000001 0.524842518 0.889806665 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf80dee8-a858-4dc3-857c-1374ab6a3a93", "mp_id": "mp-770481", "action_prompt": "Insert a V atom in the line between atoms at indices 18 and 13, and the inserted atom must be 4.42 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9PO25\n_chemical_formula_sum \"Ta9 P1 O25\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9PO25V\n_chemical_formula_sum \"Ta9 P1 O25 V1\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n V V1 1.0 0.65878770336 0.35915486327999996 0.7143509827999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2220192-a81a-48be-9001-02973b89b54c", "mp_id": "mp-24598", "action_prompt": "Insert a No atom in the line between atoms at indices 36 and 65, and the inserted atom must be 1.84 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40No\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40 No1\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n No No1 1.0 0.9031358760000002 0.19702427599999994 0.6872955279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5650b56-442b-4f74-9e61-1d0d677d63ba", "mp_id": "mp-762633", "action_prompt": "Insert a Fr atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.02 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMn2NiO6\n_chemical_formula_sum \"Li1 Mn2 Ni1 O6\"\n_cell_length_a 2.915938\n_cell_length_b 5.89590065\n_cell_length_c 6.55554331\n_cell_angle_alpha 105.18597474\n_cell_angle_beta 102.49291650999999\n_cell_angle_gamma 88.49396978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.17774999999999994 0.3208560000000001 0.8371860000000002 1.0000\n Mn Mn2 1.0 0.82225 0.679144 0.162814 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9456449999999998 0.758349 0.46921100000000004 1.0000\n O O2 1.0 0.3266429999999999 0.454734 0.15164300000000003 1.0000\n O O3 1.0 0.05435500000000008 0.24165100000000003 0.5307890000000001 1.0000\n O O4 1.0 0.32446900000000006 0.8965050000000002 0.188615 1.0000\n O O5 1.0 0.673357 0.545266 0.848357 1.0000\n O O6 1.0 0.6755309999999999 0.10349499999999995 0.811385 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMn2NiO6Fr\n_chemical_formula_sum \"Li1 Mn2 Ni1 O6 Fr1\"\n_cell_length_a 2.915938\n_cell_length_b 5.89590065\n_cell_length_c 6.55554331\n_cell_angle_alpha 105.18597474\n_cell_angle_beta 102.49291650999999\n_cell_angle_gamma 88.49396978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.17774999999999994 0.3208560000000001 0.8371860000000002 1.0000\n Mn Mn2 1.0 0.82225 0.679144 0.162814 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.9456449999999998 0.758349 0.46921100000000004 1.0000\n O O2 1.0 0.3266429999999999 0.454734 0.15164300000000003 1.0000\n O O3 1.0 0.05435500000000008 0.24165100000000003 0.5307890000000001 1.0000\n O O4 1.0 0.32446900000000006 0.8965050000000002 0.188615 1.0000\n O O5 1.0 0.673357 0.545266 0.848357 1.0000\n O O6 1.0 0.6755309999999999 0.10349499999999995 0.811385 1.0000\n Fr Fr1 1.0 0.623744 0.26079129599999995 0.370520576 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aed9893f-f8c7-4436-9133-7fe853ecc837", "mp_id": "mp-1174239", "action_prompt": "Insert a Rh atom in the line between atoms at indices 10 and 17, and the inserted atom must be 1.75 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6O14\n_chemical_formula_sum \"Li8 Co6 O14\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6O14Rh\n_chemical_formula_sum \"Li8 Co6 O14 Rh1\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n Rh Rh1 1.0 0.41276302400000014 0.803147184 0.223065712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bad016b6-41e0-4bb9-a7d5-3f0bd274887b", "mp_id": "mp-772861", "action_prompt": "Insert a Ne atom in the line between atoms at indices 10 and 30, and the inserted atom must be 5.33 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Sr8I24\n_chemical_formula_sum \"Ba4 Sr8 I24\"\n_cell_length_a 8.170479\n_cell_length_b 8.170479\n_cell_length_c 24.566283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.16800200000000004 1.0000\n Sr Sr2 1.0 0.0 0.0 0.331282 1.0000\n Sr Sr3 1.0 0.0 0.0 0.6687180000000001 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.831998 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.4999999999999999 0.331282 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.0 0.16800200000000004 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.831998 1.0000\n Sr Sr8 1.0 0.4999999999999999 0.4999999999999999 0.6687180000000001 1.0000\n I I1 1.0 0.2335909999999999 0.758259 0.58671 1.0000\n I I2 1.0 0.234625 0.74351 0.08676 1.0000\n I I3 1.0 0.25649 0.234625 0.91324 1.0000\n I I4 1.0 0.258259 0.733591 0.41329000000000005 1.0000\n I I5 1.0 0.235218 0.265332 0.250452 1.0000\n I I6 1.0 0.234668 0.26478199999999985 0.7495480000000002 1.0000\n I I7 1.0 0.265332 0.764782 0.7495480000000002 1.0000\n I I8 1.0 0.26478199999999985 0.765332 0.250452 1.0000\n I I9 1.0 0.24351 0.734625 0.91324 1.0000\n I I10 1.0 0.241741 0.2335909999999999 0.41329000000000005 1.0000\n I I11 1.0 0.265375 0.24351 0.08676 1.0000\n I I12 1.0 0.266409 0.258259 0.58671 1.0000\n I I13 1.0 0.733591 0.7417409999999997 0.58671 1.0000\n I I14 1.0 0.734625 0.75649 0.08676 1.0000\n I I15 1.0 0.75649 0.265375 0.91324 1.0000\n I I16 1.0 0.758259 0.7664089999999997 0.41329000000000005 1.0000\n I I17 1.0 0.7352179999999999 0.234668 0.250452 1.0000\n I I18 1.0 0.734668 0.235218 0.7495480000000002 1.0000\n I I19 1.0 0.765332 0.7352179999999999 0.7495480000000002 1.0000\n I I20 1.0 0.764782 0.734668 0.250452 1.0000\n I I21 1.0 0.7417409999999997 0.266409 0.41329000000000005 1.0000\n I I22 1.0 0.74351 0.7653749999999997 0.91324 1.0000\n I I23 1.0 0.7653749999999997 0.25649 0.08676 1.0000\n I I24 1.0 0.7664089999999997 0.241741 0.58671 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Sr8I24Ne\n_chemical_formula_sum \"Ba4 Sr8 I24 Ne1\"\n_cell_length_a 8.170479\n_cell_length_b 8.170479\n_cell_length_c 24.566283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.16800200000000004 1.0000\n Sr Sr2 1.0 0.0 0.0 0.331282 1.0000\n Sr Sr3 1.0 0.0 0.0 0.6687180000000001 1.0000\n Sr Sr4 1.0 0.0 0.4999999999999999 0.831998 1.0000\n Sr Sr5 1.0 0.4999999999999999 0.4999999999999999 0.331282 1.0000\n Sr Sr6 1.0 0.4999999999999999 0.0 0.16800200000000004 1.0000\n Sr Sr7 1.0 0.4999999999999999 0.0 0.831998 1.0000\n Sr Sr8 1.0 0.4999999999999999 0.4999999999999999 0.6687180000000001 1.0000\n I I1 1.0 0.2335909999999999 0.758259 0.58671 1.0000\n I I2 1.0 0.234625 0.74351 0.08676 1.0000\n I I3 1.0 0.25649 0.234625 0.91324 1.0000\n I I4 1.0 0.258259 0.733591 0.41329000000000005 1.0000\n I I5 1.0 0.235218 0.265332 0.250452 1.0000\n I I6 1.0 0.234668 0.26478199999999985 0.7495480000000002 1.0000\n I I7 1.0 0.265332 0.764782 0.7495480000000002 1.0000\n I I8 1.0 0.26478199999999985 0.765332 0.250452 1.0000\n I I9 1.0 0.24351 0.734625 0.91324 1.0000\n I I10 1.0 0.241741 0.2335909999999999 0.41329000000000005 1.0000\n I I11 1.0 0.265375 0.24351 0.08676 1.0000\n I I12 1.0 0.266409 0.258259 0.58671 1.0000\n I I13 1.0 0.733591 0.7417409999999997 0.58671 1.0000\n I I14 1.0 0.734625 0.75649 0.08676 1.0000\n I I15 1.0 0.75649 0.265375 0.91324 1.0000\n I I16 1.0 0.758259 0.7664089999999997 0.41329000000000005 1.0000\n I I17 1.0 0.7352179999999999 0.234668 0.250452 1.0000\n I I18 1.0 0.734668 0.235218 0.7495480000000002 1.0000\n I I19 1.0 0.765332 0.7352179999999999 0.7495480000000002 1.0000\n I I20 1.0 0.764782 0.734668 0.250452 1.0000\n I I21 1.0 0.7417409999999997 0.266409 0.41329000000000005 1.0000\n I I22 1.0 0.74351 0.7653749999999997 0.91324 1.0000\n I I23 1.0 0.7653749999999997 0.25649 0.08676 1.0000\n I I24 1.0 0.7664089999999997 0.241741 0.58671 1.0000\n Ne Ne1 1.0 0.711204272 0.585233528 0.7663678000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa20e29b-25a2-4250-aca1-c28c9f883f02", "mp_id": "mp-753328", "action_prompt": "Insert a S atom in the line between atoms at indices 17 and 13, and the inserted atom must be 1.99 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Mn3Co2O10\n_chemical_formula_sum \"Li5 Mn3 Co2 O10\"\n_cell_length_a 5.239821\n_cell_length_b 5.25062861\n_cell_length_c 7.71986622\n_cell_angle_alpha 104.54293437\n_cell_angle_beta 107.95901249\n_cell_angle_gamma 99.37397549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09025399999999983 0.7842940000000002 0.5883439999999996 1.0000\n Li Li2 1.0 0.720695 0.6055560000000001 0.217741 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999998 1.0000\n Li Li4 1.0 0.27930500000000014 0.394444 0.782259 1.0000\n Li Li5 1.0 0.909746 0.215706 0.411656 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn2 1.0 0.10701999999999998 0.304477 0.10374399999999996 1.0000\n Mn Mn3 1.0 0.89298 0.6955230000000001 0.896256 1.0000\n Co Co1 1.0 0.292865 0.905885 0.314987 1.0000\n Co Co2 1.0 0.7071349999999997 0.09411499999999984 0.6850129999999996 1.0000\n O O1 1.0 0.906558 0.927503 0.144979 1.0000\n O O2 1.0 0.28386 0.683055 0.04776299999999999 1.0000\n O O3 1.0 0.688721 0.868574 0.45672799999999986 1.0000\n O O4 1.0 0.5270119999999999 0.7606949999999999 0.7709159999999997 1.0000\n O O5 1.0 0.11067400000000001 0.54453 0.337022 1.0000\n O O6 1.0 0.8893260000000001 0.45546999999999993 0.6629779999999997 1.0000\n O O7 1.0 0.472988 0.23930499999999993 0.22908399999999993 1.0000\n O O8 1.0 0.311279 0.13142600000000002 0.543272 1.0000\n O O9 1.0 0.7161399999999999 0.3169449999999997 0.9522369999999997 1.0000\n O O10 1.0 0.09344199999999975 0.07249699999999985 0.8550209999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Mn3Co2O10S\n_chemical_formula_sum \"Li5 Mn3 Co2 O10 S1\"\n_cell_length_a 5.239821\n_cell_length_b 5.25062861\n_cell_length_c 7.71986622\n_cell_angle_alpha 104.54293437\n_cell_angle_beta 107.95901249\n_cell_angle_gamma 99.37397549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09025399999999983 0.7842940000000002 0.5883439999999996 1.0000\n Li Li2 1.0 0.720695 0.6055560000000001 0.217741 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999998 1.0000\n Li Li4 1.0 0.27930500000000014 0.394444 0.782259 1.0000\n Li Li5 1.0 0.909746 0.215706 0.411656 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn2 1.0 0.10701999999999998 0.304477 0.10374399999999996 1.0000\n Mn Mn3 1.0 0.89298 0.6955230000000001 0.896256 1.0000\n Co Co1 1.0 0.292865 0.905885 0.314987 1.0000\n Co Co2 1.0 0.7071349999999997 0.09411499999999984 0.6850129999999996 1.0000\n O O1 1.0 0.906558 0.927503 0.144979 1.0000\n O O2 1.0 0.28386 0.683055 0.04776299999999999 1.0000\n O O3 1.0 0.688721 0.868574 0.45672799999999986 1.0000\n O O4 1.0 0.5270119999999999 0.7606949999999999 0.7709159999999997 1.0000\n O O5 1.0 0.11067400000000001 0.54453 0.337022 1.0000\n O O6 1.0 0.8893260000000001 0.45546999999999993 0.6629779999999997 1.0000\n O O7 1.0 0.472988 0.23930499999999993 0.22908399999999993 1.0000\n O O8 1.0 0.311279 0.13142600000000002 0.543272 1.0000\n O O9 1.0 0.7161399999999999 0.3169449999999997 0.9522369999999997 1.0000\n O O10 1.0 0.09344199999999975 0.07249699999999985 0.8550209999999997 1.0000\n S S1 1.0 0.4476222559999999 0.5291240079999999 0.6871430079999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02554ded-f058-4d91-9d96-cc35d784b79c", "mp_id": "mp-1207972", "action_prompt": "Insert a Ti atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.16 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ti6Ge8\n_chemical_formula_sum \"U4 Ti6 Ge8\"\n_cell_length_a 7.127392\n_cell_length_b 7.019499\n_cell_length_c 7.11743261\n_cell_angle_alpha 69.97448049\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.662414 0.9429030000000002 0.67886 1.0000\n U U2 1.0 0.33758599999999983 0.057097000000000016 0.32114 1.0000\n U U3 1.0 0.162414 0.5570969999999997 0.32114 1.0000\n U U4 1.0 0.8375859999999999 0.442903 0.67886 1.0000\n Ti Ti1 1.0 0.6655479999999997 0.7504089999999998 0.249489 1.0000\n Ti Ti2 1.0 0.334452 0.24959099999999998 0.750511 1.0000\n Ti Ti3 1.0 0.165548 0.749591 0.750511 1.0000\n Ti Ti4 1.0 0.834452 0.250409 0.249489 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Ge Ge1 1.0 0.9545139999999996 0.862927 0.409482 1.0000\n Ge Ge2 1.0 0.045486 0.13707300000000003 0.590518 1.0000\n Ge Ge3 1.0 0.4545139999999998 0.6370729999999999 0.590518 1.0000\n Ge Ge4 1.0 0.545486 0.3629269999999998 0.409482 1.0000\n Ge Ge5 1.0 0.863312 0.6388819999999996 0.99651 1.0000\n Ge Ge6 1.0 0.13668799999999998 0.361118 0.00349 1.0000\n Ge Ge7 1.0 0.36331199999999986 0.861118 0.00349 1.0000\n Ge Ge8 1.0 0.6366879999999999 0.13888199999999987 0.99651 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ti6Ge8Ti\n_chemical_formula_sum \"U4 Ti7 Ge8\"\n_cell_length_a 7.127392\n_cell_length_b 7.019499\n_cell_length_c 7.11743261\n_cell_angle_alpha 69.97448049\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.662414 0.9429030000000002 0.67886 1.0000\n U U2 1.0 0.33758599999999983 0.057097000000000016 0.32114 1.0000\n U U3 1.0 0.162414 0.5570969999999997 0.32114 1.0000\n U U4 1.0 0.8375859999999999 0.442903 0.67886 1.0000\n Ti Ti1 1.0 0.6655479999999997 0.7504089999999998 0.249489 1.0000\n Ti Ti2 1.0 0.334452 0.24959099999999998 0.750511 1.0000\n Ti Ti3 1.0 0.165548 0.749591 0.750511 1.0000\n Ti Ti4 1.0 0.834452 0.250409 0.249489 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Ge Ge1 1.0 0.9545139999999996 0.862927 0.409482 1.0000\n Ge Ge2 1.0 0.045486 0.13707300000000003 0.590518 1.0000\n Ge Ge3 1.0 0.4545139999999998 0.6370729999999999 0.590518 1.0000\n Ge Ge4 1.0 0.545486 0.3629269999999998 0.409482 1.0000\n Ge Ge5 1.0 0.863312 0.6388819999999996 0.99651 1.0000\n Ge Ge6 1.0 0.13668799999999998 0.361118 0.00349 1.0000\n Ge Ge7 1.0 0.36331199999999986 0.861118 0.00349 1.0000\n Ge Ge8 1.0 0.6366879999999999 0.13888199999999987 0.99651 1.0000\n Ti Ti7 1.0 0.6633886739999999 0.883037366 0.545325619 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d3d4520-c36c-4339-9af7-79860702dfad", "mp_id": "mp-650121", "action_prompt": "Insert a La atom in the line between atoms at indices 16 and 29, and the inserted atom must be 2.10 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Se6O24\n_chemical_formula_sum \"Li12 Se6 O24\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Se6O24La\n_chemical_formula_sum \"Li12 Se6 O24 La1\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n La La1 1.0 0.759574842 0.551183839 0.19474387199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c42f18c-6a55-4857-b0f9-2a118a5d106f", "mp_id": "mp-13602", "action_prompt": "Insert a P atom in the line between atoms at indices 2 and 48, and the inserted atom must be 2.60 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd12As8O32\n_chemical_formula_sum \"Cd12 As8 O32\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd12As8O32P\n_chemical_formula_sum \"Cd12 As8 O32 P1\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n P P1 1.0 0.4816819744000001 0.6283198520000002 0.4794789278 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ba2ca31-15e8-466b-915d-df997defa6a3", "mp_id": "mp-1223550", "action_prompt": "Insert a Nb atom in the line between atoms at indices 2 and 12, and the inserted atom must be 0.61 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KP4N3O16\n_chemical_formula_sum \"K1 P4 N3 O16\"\n_cell_length_a 7.898002\n_cell_length_b 7.898002\n_cell_length_c 7.512958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n P P2 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P3 1.0 0.0 0.4999999999999998 0.755931 1.0000\n P P4 1.0 0.4999999999999998 0.0 0.244069 1.0000\n N N1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.4999999999999998 0.248791 1.0000\n N N3 1.0 0.4999999999999998 0.0 0.751209 1.0000\n O O1 1.0 0.4397139999999998 0.348605 0.887708 1.0000\n O O2 1.0 0.953935 0.8599259999999996 0.364939 1.0000\n O O3 1.0 0.037015 0.3428629999999998 0.869588 1.0000\n O O4 1.0 0.561484 0.853692 0.364397 1.0000\n O O5 1.0 0.04606499999999998 0.14007399999999992 0.364939 1.0000\n O O6 1.0 0.5602859999999996 0.651395 0.887708 1.0000\n O O7 1.0 0.9629849999999996 0.6571369999999996 0.869588 1.0000\n O O8 1.0 0.43851599999999985 0.146308 0.364397 1.0000\n O O9 1.0 0.651395 0.4397139999999998 0.112292 1.0000\n O O10 1.0 0.14007399999999992 0.953935 0.635061 1.0000\n O O11 1.0 0.3428629999999998 0.9629849999999996 0.130412 1.0000\n O O12 1.0 0.853692 0.43851599999999985 0.635603 1.0000\n O O13 1.0 0.8599259999999996 0.04606499999999998 0.635061 1.0000\n O O14 1.0 0.348605 0.5602859999999996 0.112292 1.0000\n O O15 1.0 0.6571369999999996 0.037015 0.130412 1.0000\n O O16 1.0 0.146308 0.561484 0.635603 1.0000\n", "output": "data_image0\n_chemical_formula_structural KP4N3O16Nb\n_chemical_formula_sum \"K1 P4 N3 O16 Nb1\"\n_cell_length_a 7.898002\n_cell_length_b 7.898002\n_cell_length_c 7.512958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n P P2 1.0 0.0 0.0 0.49999999999999994 1.0000\n P P3 1.0 0.0 0.4999999999999998 0.755931 1.0000\n P P4 1.0 0.4999999999999998 0.0 0.244069 1.0000\n N N1 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.4999999999999998 0.248791 1.0000\n N N3 1.0 0.4999999999999998 0.0 0.751209 1.0000\n O O1 1.0 0.4397139999999998 0.348605 0.887708 1.0000\n O O2 1.0 0.953935 0.8599259999999996 0.364939 1.0000\n O O3 1.0 0.037015 0.3428629999999998 0.869588 1.0000\n O O4 1.0 0.561484 0.853692 0.364397 1.0000\n O O5 1.0 0.04606499999999998 0.14007399999999992 0.364939 1.0000\n O O6 1.0 0.5602859999999996 0.651395 0.887708 1.0000\n O O7 1.0 0.9629849999999996 0.6571369999999996 0.869588 1.0000\n O O8 1.0 0.43851599999999985 0.146308 0.364397 1.0000\n O O9 1.0 0.651395 0.4397139999999998 0.112292 1.0000\n O O10 1.0 0.14007399999999992 0.953935 0.635061 1.0000\n O O11 1.0 0.3428629999999998 0.9629849999999996 0.130412 1.0000\n O O12 1.0 0.853692 0.43851599999999985 0.635603 1.0000\n O O13 1.0 0.8599259999999996 0.04606499999999998 0.635061 1.0000\n O O14 1.0 0.348605 0.5602859999999996 0.112292 1.0000\n O O15 1.0 0.6571369999999996 0.037015 0.130412 1.0000\n O O16 1.0 0.146308 0.561484 0.635603 1.0000\n Nb Nb1 1.0 0.018057479999999994 0.054909007999999974 0.44705608799999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b202bf1b-b717-45cb-b56e-b5c2b810185a", "mp_id": "mp-763659", "action_prompt": "Insert a Po atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.53 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3V2Fe2O8\n_chemical_formula_sum \"Li3 V2 Fe2 O8\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3V2Fe2O8Po\n_chemical_formula_sum \"Li3 V2 Fe2 O8 Po1\"\n_cell_length_a 5.944184\n_cell_length_b 5.94678724\n_cell_length_c 5.96933376\n_cell_angle_alpha 60.42632462\n_cell_angle_beta 60.49654353999999\n_cell_angle_gamma 60.51743515999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V1 1.0 0.0 2.1446494191351627e-17 0.4999999999999999 1.0000\n V V2 1.0 3.3619441193699287e-16 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.5 2.1446494191351627e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.22930700000000018 0.23126000000000002 0.284517 1.0000\n O O2 1.0 0.7535489999999999 0.7596390000000001 0.268589 1.0000\n O O3 1.0 0.7577330000000002 0.221297 0.265461 1.0000\n O O4 1.0 0.7681430000000002 0.23318099999999994 0.745788 1.0000\n O O5 1.0 0.23185700000000006 0.7668190000000001 0.254212 1.0000\n O O6 1.0 0.2422670000000001 0.7787029999999999 0.734539 1.0000\n O O7 1.0 0.246451 0.240361 0.731411 1.0000\n O O8 1.0 0.7706930000000002 0.76874 0.715483 1.0000\n Po Po1 1.0 0.4999999999999999 0.24199999999999997 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5312899-f082-49fa-9836-f51bad9f5c67", "mp_id": "mp-1044237", "action_prompt": "Insert a Y atom in the line between atoms at indices 32 and 7, and the inserted atom must be 3.56 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ti2V2P6O24\n_chemical_formula_sum \"Ca2 Ti2 V2 P6 O24\"\n_cell_length_a 8.87059187\n_cell_length_b 8.87059173\n_cell_length_c 8.87059125\n_cell_angle_alpha 58.46360295\n_cell_angle_beta 58.46360429\n_cell_angle_gamma 58.4636058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.998324 0.9983239999999999 0.9983239999999999 1.0000\n Ca Ca2 1.0 0.49832400000000004 0.4983239999999998 0.4983239999999998 1.0000\n Ti Ti1 1.0 0.14737500000000006 0.14737499999999998 0.14737499999999998 1.0000\n Ti Ti2 1.0 0.647375 0.647375 0.6473749999999998 1.0000\n V V1 1.0 0.35441300000000003 0.35441299999999987 0.35441299999999987 1.0000\n V V2 1.0 0.8544130000000003 0.8544130000000001 0.8544129999999996 1.0000\n P P1 1.0 0.04032899999999993 0.459572 0.751951 1.0000\n P P2 1.0 0.4595719999999999 0.751951 0.040329 1.0000\n P P3 1.0 0.751951 0.040329000000000025 0.4595719999999999 1.0000\n P P4 1.0 0.251951 0.9595719999999999 0.540329 1.0000\n P P5 1.0 0.540329 0.2519509999999999 0.959572 1.0000\n P P6 1.0 0.9595720000000002 0.540329 0.251951 1.0000\n O O1 1.0 0.11999499999999992 0.508517 0.296135 1.0000\n O O2 1.0 0.29613499999999987 0.119995 0.508517 1.0000\n O O3 1.0 0.05613600000000004 0.2716610000000001 0.9223719999999996 1.0000\n O O4 1.0 0.508517 0.296135 0.11999499999999996 1.0000\n O O5 1.0 0.008517000000000281 0.6199949999999996 0.7961349999999998 1.0000\n O O6 1.0 0.226366 0.435129 0.584522 1.0000\n O O7 1.0 0.2716610000000001 0.9223719999999996 0.05613599999999999 1.0000\n O O8 1.0 0.435129 0.584522 0.22636599999999993 1.0000\n O O9 1.0 0.20603300000000002 0.998833 0.372334 1.0000\n O O10 1.0 0.5845219999999999 0.226366 0.435129 1.0000\n O O11 1.0 0.08452199999999996 0.9351290000000001 0.7263659999999996 1.0000\n O O12 1.0 0.37233400000000016 0.20603300000000002 0.9988329999999997 1.0000\n O O13 1.0 0.6199949999999999 0.796135 0.008517 1.0000\n O O14 1.0 0.922372 0.056136 0.271661 1.0000\n O O15 1.0 0.42237200000000025 0.7716609999999997 0.556136 1.0000\n O O16 1.0 0.796135 0.00851699999999999 0.619995 1.0000\n O O17 1.0 0.5561360000000001 0.42237199999999997 0.7716609999999998 1.0000\n O O18 1.0 0.726366 0.084522 0.935129 1.0000\n O O19 1.0 0.771661 0.5561359999999996 0.42237199999999986 1.0000\n O O20 1.0 0.998833 0.37233399999999983 0.20603299999999997 1.0000\n O O21 1.0 0.49883299999999986 0.7060329999999999 0.872334 1.0000\n O O22 1.0 0.935129 0.726366 0.084522 1.0000\n O O23 1.0 0.7060330000000005 0.8723339999999997 0.49883299999999997 1.0000\n O O24 1.0 0.8723340000000002 0.498833 0.706033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ti2V2P6O24Y\n_chemical_formula_sum \"Ca2 Ti2 V2 P6 O24 Y1\"\n_cell_length_a 8.87059187\n_cell_length_b 8.87059173\n_cell_length_c 8.87059125\n_cell_angle_alpha 58.46360295\n_cell_angle_beta 58.46360429\n_cell_angle_gamma 58.4636058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.998324 0.9983239999999999 0.9983239999999999 1.0000\n Ca Ca2 1.0 0.49832400000000004 0.4983239999999998 0.4983239999999998 1.0000\n Ti Ti1 1.0 0.14737500000000006 0.14737499999999998 0.14737499999999998 1.0000\n Ti Ti2 1.0 0.647375 0.647375 0.6473749999999998 1.0000\n V V1 1.0 0.35441300000000003 0.35441299999999987 0.35441299999999987 1.0000\n V V2 1.0 0.8544130000000003 0.8544130000000001 0.8544129999999996 1.0000\n P P1 1.0 0.04032899999999993 0.459572 0.751951 1.0000\n P P2 1.0 0.4595719999999999 0.751951 0.040329 1.0000\n P P3 1.0 0.751951 0.040329000000000025 0.4595719999999999 1.0000\n P P4 1.0 0.251951 0.9595719999999999 0.540329 1.0000\n P P5 1.0 0.540329 0.2519509999999999 0.959572 1.0000\n P P6 1.0 0.9595720000000002 0.540329 0.251951 1.0000\n O O1 1.0 0.11999499999999992 0.508517 0.296135 1.0000\n O O2 1.0 0.29613499999999987 0.119995 0.508517 1.0000\n O O3 1.0 0.05613600000000004 0.2716610000000001 0.9223719999999996 1.0000\n O O4 1.0 0.508517 0.296135 0.11999499999999996 1.0000\n O O5 1.0 0.008517000000000281 0.6199949999999996 0.7961349999999998 1.0000\n O O6 1.0 0.226366 0.435129 0.584522 1.0000\n O O7 1.0 0.2716610000000001 0.9223719999999996 0.05613599999999999 1.0000\n O O8 1.0 0.435129 0.584522 0.22636599999999993 1.0000\n O O9 1.0 0.20603300000000002 0.998833 0.372334 1.0000\n O O10 1.0 0.5845219999999999 0.226366 0.435129 1.0000\n O O11 1.0 0.08452199999999996 0.9351290000000001 0.7263659999999996 1.0000\n O O12 1.0 0.37233400000000016 0.20603300000000002 0.9988329999999997 1.0000\n O O13 1.0 0.6199949999999999 0.796135 0.008517 1.0000\n O O14 1.0 0.922372 0.056136 0.271661 1.0000\n O O15 1.0 0.42237200000000025 0.7716609999999997 0.556136 1.0000\n O O16 1.0 0.796135 0.00851699999999999 0.619995 1.0000\n O O17 1.0 0.5561360000000001 0.42237199999999997 0.7716609999999998 1.0000\n O O18 1.0 0.726366 0.084522 0.935129 1.0000\n O O19 1.0 0.771661 0.5561359999999996 0.42237199999999986 1.0000\n O O20 1.0 0.998833 0.37233399999999983 0.20603299999999997 1.0000\n O O21 1.0 0.49883299999999986 0.7060329999999999 0.872334 1.0000\n O O22 1.0 0.935129 0.726366 0.084522 1.0000\n O O23 1.0 0.7060330000000005 0.8723339999999997 0.49883299999999997 1.0000\n O O24 1.0 0.8723340000000002 0.498833 0.706033 1.0000\n Y Y1 1.0 0.4798306760000001 0.7282573119999999 0.46964358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d533291-3839-45a2-8a17-6a1c27d6960a", "mp_id": "mp-28179", "action_prompt": "Insert a Cn atom in the line between atoms at indices 30 and 24, and the inserted atom must be 4.83 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ta4Cl24\n_chemical_formula_sum \"Na4 Ta4 Cl24\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ta4Cl24Cn\n_chemical_formula_sum \"Na4 Ta4 Cl24 Cn1\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n Cn Cn1 1.0 0.9374640383999999 0.2910455617599999 0.66122339664 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d762047-4fae-481b-9706-1c5948e42432", "mp_id": "mp-1235350", "action_prompt": "Insert a Lv atom in the line between atoms at indices 21 and 3, and the inserted atom must be 3.83 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4LiSe4O14\n_chemical_formula_sum \"Rb4 Li1 Se4 O14\"\n_cell_length_a 7.7815658\n_cell_length_b 8.46016297\n_cell_length_c 8.069522730000001\n_cell_angle_alpha 93.73619673\n_cell_angle_beta 86.21764356\n_cell_angle_gamma 60.13418853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.15863399999999997 0.597685 0.29642 1.0000\n Rb Rb2 1.0 0.50948 0.809996 0.150587 1.0000\n Rb Rb3 1.0 0.7493349999999994 0.491188 0.674824 1.0000\n Rb Rb4 1.0 0.6468849999999997 0.110662 0.870849 1.0000\n Li Li1 1.0 0.307784 0.296794 0.601026 1.0000\n Se Se1 1.0 0.6742429999999997 0.11535899999999999 0.36166 1.0000\n Se Se2 1.0 0.9229009999999999 0.293967 0.175357 1.0000\n Se Se3 1.0 0.28129000000000026 0.9315199999999997 0.630718 1.0000\n Se Se4 1.0 0.11996000000000016 0.6626799999999997 0.835735 1.0000\n O O1 1.0 0.5788629999999997 0.256107 0.540161 1.0000\n O O2 1.0 0.7586070000000003 0.3640459999999998 0.038361 1.0000\n O O3 1.0 0.3666070000000003 0.7577519999999994 0.478827 1.0000\n O O4 1.0 0.32695199999999996 0.525626 0.926235 1.0000\n O O5 1.0 0.514687 0.192752 0.221791 1.0000\n O O6 1.0 0.8706210000000001 0.46061499999999983 0.323186 1.0000\n O O7 1.0 0.448829 0.8825929999999998 0.767354 1.0000\n O O8 1.0 0.09937599999999998 0.534976 0.673504 1.0000\n O O9 1.0 0.7599509999999998 0.8994759999999997 0.389314 1.0000\n O O10 1.0 0.15741399999999992 0.168576 0.099862 1.0000\n O O11 1.0 0.23012999999999986 0.12598 0.549572 1.0000\n O O12 1.0 0.9150480000000001 0.74072 0.974739 1.0000\n O O13 1.0 0.8996379999999997 0.11236199999999999 0.284692 1.0000\n O O14 1.0 0.06109599999999995 0.9685690000000001 0.726891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4LiSe4O14Lv\n_chemical_formula_sum \"Rb4 Li1 Se4 O14 Lv1\"\n_cell_length_a 7.7815658\n_cell_length_b 8.46016297\n_cell_length_c 8.069522730000001\n_cell_angle_alpha 93.73619673\n_cell_angle_beta 86.21764356\n_cell_angle_gamma 60.13418853999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.15863399999999997 0.597685 0.29642 1.0000\n Rb Rb2 1.0 0.50948 0.809996 0.150587 1.0000\n Rb Rb3 1.0 0.7493349999999994 0.491188 0.674824 1.0000\n Rb Rb4 1.0 0.6468849999999997 0.110662 0.870849 1.0000\n Li Li1 1.0 0.307784 0.296794 0.601026 1.0000\n Se Se1 1.0 0.6742429999999997 0.11535899999999999 0.36166 1.0000\n Se Se2 1.0 0.9229009999999999 0.293967 0.175357 1.0000\n Se Se3 1.0 0.28129000000000026 0.9315199999999997 0.630718 1.0000\n Se Se4 1.0 0.11996000000000016 0.6626799999999997 0.835735 1.0000\n O O1 1.0 0.5788629999999997 0.256107 0.540161 1.0000\n O O2 1.0 0.7586070000000003 0.3640459999999998 0.038361 1.0000\n O O3 1.0 0.3666070000000003 0.7577519999999994 0.478827 1.0000\n O O4 1.0 0.32695199999999996 0.525626 0.926235 1.0000\n O O5 1.0 0.514687 0.192752 0.221791 1.0000\n O O6 1.0 0.8706210000000001 0.46061499999999983 0.323186 1.0000\n O O7 1.0 0.448829 0.8825929999999998 0.767354 1.0000\n O O8 1.0 0.09937599999999998 0.534976 0.673504 1.0000\n O O9 1.0 0.7599509999999998 0.8994759999999997 0.389314 1.0000\n O O10 1.0 0.15741399999999992 0.168576 0.099862 1.0000\n O O11 1.0 0.23012999999999986 0.12598 0.549572 1.0000\n O O12 1.0 0.9150480000000001 0.74072 0.974739 1.0000\n O O13 1.0 0.8996379999999997 0.11236199999999999 0.284692 1.0000\n O O14 1.0 0.06109599999999995 0.9685690000000001 0.726891 1.0000\n Lv Lv1 1.0 0.7062819549999998 0.1110615 0.7331021050000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7597522-048e-4d14-ac04-59da41c4b9ab", "mp_id": "mp-1228441", "action_prompt": "Insert a Mo atom in the line between atoms at indices 0 and 32, and the inserted atom must be 0.84 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba7Hg31\n_chemical_formula_sum \"Ba7 Hg31\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba7Hg31Mo\n_chemical_formula_sum \"Ba7 Hg31 Mo1\"\n_cell_length_a 10.96998198\n_cell_length_b 10.970007279999999\n_cell_length_c 10.4440168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00007175\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333299999999993 0.0 1.0000\n Ba Ba2 1.0 0.9999989999999999 0.9999989999999999 0.0 1.0000\n Ba Ba3 1.0 0.83361255 0.6672240999999999 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.3327749000000001 0.16638645 0.49999999999999994 1.0000\n Ba Ba5 1.0 0.83361255 0.16638745 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.333333 0.666667 0.79195735 1.0000\n Ba Ba7 1.0 0.333333 0.666667 0.20804265 1.0000\n Hg Hg1 1.0 0.06287279999999995 0.6683174999999999 0.0 1.0000\n Hg Hg2 1.0 0.3316825 0.3945542999999999 0.0 1.0000\n Hg Hg3 1.0 0.6054457 0.9371272 0.0 1.0000\n Hg Hg4 1.0 0.6054457 0.6683174999999999 0.0 1.0000\n Hg Hg5 1.0 0.3316825 0.9371272 0.0 1.0000\n Hg Hg6 1.0 0.06287279999999991 0.3945542999999999 0.0 1.0000\n Hg Hg7 1.0 0.83684887 0.67369874 0.8339502199999999 1.0000\n Hg Hg8 1.0 0.32630026 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg9 1.0 0.83684887 0.16315112999999998 0.8339502199999999 1.0000\n Hg Hg10 1.0 0.83684887 0.67369874 0.16604978 1.0000\n Hg Hg11 1.0 0.32630026 0.16315112999999998 0.16604978 1.0000\n Hg Hg12 1.0 0.83684887 0.16315112999999998 0.16604978 1.0000\n Hg Hg13 1.0 0.666667 0.33333299999999993 0.64530354 1.0000\n Hg Hg14 1.0 0.0 0.0 0.64890044 1.0000\n Hg Hg15 1.0 0.0 0.0 0.35109956 1.0000\n Hg Hg16 1.0 0.666667 0.33333299999999993 0.35469646 1.0000\n Hg Hg17 1.0 0.95718419 0.47859158999999996 0.73262671 1.0000\n Hg Hg18 1.0 0.52140741 0.47859059 0.73262671 1.0000\n Hg Hg19 1.0 0.52140741 0.04281581 0.73262671 1.0000\n Hg Hg20 1.0 0.15314939999999988 0.8468496 0.6998202 1.0000\n Hg Hg21 1.0 0.6937012 0.8468506 0.6998212 1.0000\n Hg Hg22 1.0 0.1531494 0.3062998 0.6998202 1.0000\n Hg Hg23 1.0 0.6937012 0.8468506 0.3001788 1.0000\n Hg Hg24 1.0 0.15314939999999988 0.8468496 0.3001798 1.0000\n Hg Hg25 1.0 0.1531494 0.3062998 0.3001798 1.0000\n Hg Hg26 1.0 0.52140741 0.47859059 0.26737329 1.0000\n Hg Hg27 1.0 0.95718419 0.47859158999999996 0.26737329 1.0000\n Hg Hg28 1.0 0.52140741 0.04281581 0.26737329 1.0000\n Hg Hg29 1.0 0.13743063000000008 0.56871581 0.49999999999999994 1.0000\n Hg Hg30 1.0 0.43128819 0.56871781 0.49999999999999994 1.0000\n Hg Hg31 1.0 0.43128818999999996 0.8625713699999998 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.63572670733 0.3642728666699999 0.056950510770000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57ae4630-0707-4eb2-896e-c59b15cb1024", "mp_id": "mp-1214242", "action_prompt": "Insert a Mg atom in the line between atoms at indices 40 and 26, and the inserted atom must be 2.09 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be6Ag8P6Br2O24\n_chemical_formula_sum \"Be6 Ag8 P6 Br2 O24\"\n_cell_length_a 8.63032\n_cell_length_b 8.63032\n_cell_length_c 8.63032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Ag Ag1 1.0 0.172014 0.172014 0.172014 1.0000\n Ag Ag2 1.0 0.827986 0.827986 0.172014 1.0000\n Ag Ag3 1.0 0.827986 0.172014 0.827986 1.0000\n Ag Ag4 1.0 0.672014 0.672014 0.672014 1.0000\n Ag Ag5 1.0 0.172014 0.827986 0.827986 1.0000\n Ag Ag6 1.0 0.327986 0.327986 0.672014 1.0000\n Ag Ag7 1.0 0.672014 0.327986 0.327986 1.0000\n Ag Ag8 1.0 0.327986 0.672014 0.327986 1.0000\n P P1 1.0 0.25 0.4999999999999999 0.0 1.0000\n P P2 1.0 0.75 0.4999999999999999 0.0 1.0000\n P P3 1.0 0.0 0.25 0.4999999999999999 1.0000\n P P4 1.0 0.0 0.75 0.4999999999999999 1.0000\n P P5 1.0 0.4999999999999999 0.0 0.25 1.0000\n P P6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n Br Br2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.141724 0.149811 0.45293999999999984 1.0000\n O O2 1.0 0.858276 0.850189 0.45293999999999984 1.0000\n O O3 1.0 0.858276 0.149811 0.54706 1.0000\n O O4 1.0 0.45293999999999984 0.141724 0.149811 1.0000\n O O5 1.0 0.6498109999999999 0.6417239999999996 0.95294 1.0000\n O O6 1.0 0.141724 0.850189 0.54706 1.0000\n O O7 1.0 0.45293999999999984 0.858276 0.850189 1.0000\n O O8 1.0 0.350189 0.35827599999999993 0.95294 1.0000\n O O9 1.0 0.54706 0.858276 0.149811 1.0000\n O O10 1.0 0.6498109999999999 0.35827599999999993 0.04705999999999998 1.0000\n O O11 1.0 0.54706 0.141724 0.850189 1.0000\n O O12 1.0 0.350189 0.6417239999999996 0.04705999999999998 1.0000\n O O13 1.0 0.149811 0.45293999999999984 0.141724 1.0000\n O O14 1.0 0.6417239999999996 0.95294 0.6498109999999999 1.0000\n O O15 1.0 0.149811 0.54706 0.858276 1.0000\n O O16 1.0 0.35827599999999993 0.04705999999999998 0.6498109999999999 1.0000\n O O17 1.0 0.850189 0.54706 0.141724 1.0000\n O O18 1.0 0.6417239999999996 0.04705999999999998 0.350189 1.0000\n O O19 1.0 0.850189 0.45293999999999984 0.858276 1.0000\n O O20 1.0 0.35827599999999993 0.95294 0.350189 1.0000\n O O21 1.0 0.95294 0.6498109999999999 0.6417239999999996 1.0000\n O O22 1.0 0.95294 0.350189 0.35827599999999993 1.0000\n O O23 1.0 0.04705999999999998 0.350189 0.6417239999999996 1.0000\n O O24 1.0 0.04705999999999998 0.6498109999999999 0.35827599999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be6Ag8P6Br2O24Mg\n_chemical_formula_sum \"Be6 Ag8 P6 Br2 O24 Mg1\"\n_cell_length_a 8.63032\n_cell_length_b 8.63032\n_cell_length_c 8.63032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Be Be2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Be Be3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Be Be4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Be Be5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Be Be6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Ag Ag1 1.0 0.172014 0.172014 0.172014 1.0000\n Ag Ag2 1.0 0.827986 0.827986 0.172014 1.0000\n Ag Ag3 1.0 0.827986 0.172014 0.827986 1.0000\n Ag Ag4 1.0 0.672014 0.672014 0.672014 1.0000\n Ag Ag5 1.0 0.172014 0.827986 0.827986 1.0000\n Ag Ag6 1.0 0.327986 0.327986 0.672014 1.0000\n Ag Ag7 1.0 0.672014 0.327986 0.327986 1.0000\n Ag Ag8 1.0 0.327986 0.672014 0.327986 1.0000\n P P1 1.0 0.25 0.4999999999999999 0.0 1.0000\n P P2 1.0 0.75 0.4999999999999999 0.0 1.0000\n P P3 1.0 0.0 0.25 0.4999999999999999 1.0000\n P P4 1.0 0.0 0.75 0.4999999999999999 1.0000\n P P5 1.0 0.4999999999999999 0.0 0.25 1.0000\n P P6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n Br Br2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.141724 0.149811 0.45293999999999984 1.0000\n O O2 1.0 0.858276 0.850189 0.45293999999999984 1.0000\n O O3 1.0 0.858276 0.149811 0.54706 1.0000\n O O4 1.0 0.45293999999999984 0.141724 0.149811 1.0000\n O O5 1.0 0.6498109999999999 0.6417239999999996 0.95294 1.0000\n O O6 1.0 0.141724 0.850189 0.54706 1.0000\n O O7 1.0 0.45293999999999984 0.858276 0.850189 1.0000\n O O8 1.0 0.350189 0.35827599999999993 0.95294 1.0000\n O O9 1.0 0.54706 0.858276 0.149811 1.0000\n O O10 1.0 0.6498109999999999 0.35827599999999993 0.04705999999999998 1.0000\n O O11 1.0 0.54706 0.141724 0.850189 1.0000\n O O12 1.0 0.350189 0.6417239999999996 0.04705999999999998 1.0000\n O O13 1.0 0.149811 0.45293999999999984 0.141724 1.0000\n O O14 1.0 0.6417239999999996 0.95294 0.6498109999999999 1.0000\n O O15 1.0 0.149811 0.54706 0.858276 1.0000\n O O16 1.0 0.35827599999999993 0.04705999999999998 0.6498109999999999 1.0000\n O O17 1.0 0.850189 0.54706 0.141724 1.0000\n O O18 1.0 0.6417239999999996 0.04705999999999998 0.350189 1.0000\n O O19 1.0 0.850189 0.45293999999999984 0.858276 1.0000\n O O20 1.0 0.35827599999999993 0.95294 0.350189 1.0000\n O O21 1.0 0.95294 0.6498109999999999 0.6417239999999996 1.0000\n O O22 1.0 0.95294 0.350189 0.35827599999999993 1.0000\n O O23 1.0 0.04705999999999998 0.350189 0.6417239999999996 1.0000\n O O24 1.0 0.04705999999999998 0.6498109999999999 0.35827599999999993 1.0000\n Mg Mg1 1.0 0.6834745039999999 0.6100082879999997 0.937036448 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97048178-373f-4f3d-ac07-dddf624b219f", "mp_id": "mp-1047887", "action_prompt": "Insert a No atom in the line between atoms at indices 31 and 33, and the inserted atom must be 4.42 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Co6P6O26\n_chemical_formula_sum \"Mg2 Co6 P6 O26\"\n_cell_length_a 6.28561\n_cell_length_b 7.520573\n_cell_length_c 10.0473253\n_cell_angle_alpha 79.61009721\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.369093 0.17870799999999998 1.0000\n Mg Mg2 1.0 0.25 0.630907 0.8212919999999999 1.0000\n Co Co1 1.0 0.25 0.649198 0.20203299999999996 1.0000\n Co Co2 1.0 0.7500000000000001 0.3508020000000001 0.7979669999999998 1.0000\n Co Co3 1.0 0.25 0.209941 0.4322079999999999 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co5 1.0 0.7500000000000001 0.7900590000000002 0.567792 1.0000\n Co Co6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.779034 0.496132 1.0000\n P P2 1.0 0.7500000000000001 0.220966 0.5038679999999999 1.0000\n P P3 1.0 0.25 0.266692 0.7615749999999998 1.0000\n P P4 1.0 0.7500000000000001 0.7333080000000002 0.23842499999999997 1.0000\n P P5 1.0 0.7500000000000001 0.682116 0.888454 1.0000\n P P6 1.0 0.25 0.317884 0.111546 1.0000\n O O1 1.0 0.7500000000000001 0.629863 0.7456249999999999 1.0000\n O O2 1.0 0.559388 0.253296 0.405139 1.0000\n O O3 1.0 0.25 0.217947 0.6212189999999999 1.0000\n O O4 1.0 0.541024 0.788959 0.9010419999999998 1.0000\n O O5 1.0 0.7500000000000001 0.347245 0.606976 1.0000\n O O6 1.0 0.7500000000000001 0.12434800000000004 0.9072049999999999 1.0000\n O O7 1.0 0.25 0.652755 0.393024 1.0000\n O O8 1.0 0.041024000000000005 0.211041 0.098958 1.0000\n O O9 1.0 0.25 0.97594 0.412367 1.0000\n O O10 1.0 0.7500000000000001 0.024060000000000047 0.5876329999999998 1.0000\n O O11 1.0 0.061795 0.38896 0.788717 1.0000\n O O12 1.0 0.25 0.875652 0.092795 1.0000\n O O13 1.0 0.561795 0.61104 0.21128299999999997 1.0000\n O O14 1.0 0.7500000000000001 0.4913239999999999 0.977777 1.0000\n O O15 1.0 0.7500000000000001 0.782053 0.378781 1.0000\n O O16 1.0 0.458976 0.211041 0.098958 1.0000\n O O17 1.0 0.940612 0.253296 0.405139 1.0000\n O O18 1.0 0.440612 0.746704 0.5948609999999999 1.0000\n O O19 1.0 0.438205 0.38896 0.788717 1.0000\n O O20 1.0 0.25 0.370137 0.25437499999999996 1.0000\n O O21 1.0 0.7500000000000001 0.9111950000000001 0.13039699999999999 1.0000\n O O22 1.0 0.25 0.08880500000000004 0.869603 1.0000\n O O23 1.0 0.9382050000000001 0.61104 0.21128299999999997 1.0000\n O O24 1.0 0.958976 0.788959 0.9010419999999998 1.0000\n O O25 1.0 0.059387999999999996 0.746704 0.5948609999999999 1.0000\n O O26 1.0 0.25 0.508676 0.022223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Co6P6O26No\n_chemical_formula_sum \"Mg2 Co6 P6 O26 No1\"\n_cell_length_a 6.28561\n_cell_length_b 7.520573\n_cell_length_c 10.0473253\n_cell_angle_alpha 79.61009721\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.369093 0.17870799999999998 1.0000\n Mg Mg2 1.0 0.25 0.630907 0.8212919999999999 1.0000\n Co Co1 1.0 0.25 0.649198 0.20203299999999996 1.0000\n Co Co2 1.0 0.7500000000000001 0.3508020000000001 0.7979669999999998 1.0000\n Co Co3 1.0 0.25 0.209941 0.4322079999999999 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co5 1.0 0.7500000000000001 0.7900590000000002 0.567792 1.0000\n Co Co6 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.25 0.779034 0.496132 1.0000\n P P2 1.0 0.7500000000000001 0.220966 0.5038679999999999 1.0000\n P P3 1.0 0.25 0.266692 0.7615749999999998 1.0000\n P P4 1.0 0.7500000000000001 0.7333080000000002 0.23842499999999997 1.0000\n P P5 1.0 0.7500000000000001 0.682116 0.888454 1.0000\n P P6 1.0 0.25 0.317884 0.111546 1.0000\n O O1 1.0 0.7500000000000001 0.629863 0.7456249999999999 1.0000\n O O2 1.0 0.559388 0.253296 0.405139 1.0000\n O O3 1.0 0.25 0.217947 0.6212189999999999 1.0000\n O O4 1.0 0.541024 0.788959 0.9010419999999998 1.0000\n O O5 1.0 0.7500000000000001 0.347245 0.606976 1.0000\n O O6 1.0 0.7500000000000001 0.12434800000000004 0.9072049999999999 1.0000\n O O7 1.0 0.25 0.652755 0.393024 1.0000\n O O8 1.0 0.041024000000000005 0.211041 0.098958 1.0000\n O O9 1.0 0.25 0.97594 0.412367 1.0000\n O O10 1.0 0.7500000000000001 0.024060000000000047 0.5876329999999998 1.0000\n O O11 1.0 0.061795 0.38896 0.788717 1.0000\n O O12 1.0 0.25 0.875652 0.092795 1.0000\n O O13 1.0 0.561795 0.61104 0.21128299999999997 1.0000\n O O14 1.0 0.7500000000000001 0.4913239999999999 0.977777 1.0000\n O O15 1.0 0.7500000000000001 0.782053 0.378781 1.0000\n O O16 1.0 0.458976 0.211041 0.098958 1.0000\n O O17 1.0 0.940612 0.253296 0.405139 1.0000\n O O18 1.0 0.440612 0.746704 0.5948609999999999 1.0000\n O O19 1.0 0.438205 0.38896 0.788717 1.0000\n O O20 1.0 0.25 0.370137 0.25437499999999996 1.0000\n O O21 1.0 0.7500000000000001 0.9111950000000001 0.13039699999999999 1.0000\n O O22 1.0 0.25 0.08880500000000004 0.869603 1.0000\n O O23 1.0 0.9382050000000001 0.61104 0.21128299999999997 1.0000\n O O24 1.0 0.958976 0.788959 0.9010419999999998 1.0000\n O O25 1.0 0.059387999999999996 0.746704 0.5948609999999999 1.0000\n O O26 1.0 0.25 0.508676 0.022223 1.0000\n No No1 1.0 0.27096732 0.41155937 0.2918284599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81839513-3efe-4325-aa3b-70f62db11e09", "mp_id": "mp-1113640", "action_prompt": "Insert a Yb atom in the line between atoms at indices 6 and 4, and the inserted atom must be 1.78 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2SmAuCl6\n_chemical_formula_sum \"Rb2 Sm1 Au1 Cl6\"\n_cell_length_a 7.70197677\n_cell_length_b 7.701976770000001\n_cell_length_c 7.701976769999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Rb Rb2 1.0 0.25 0.25 0.25 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.752866 0.247134 0.247134 1.0000\n Cl Cl2 1.0 0.2471339999999999 0.24713399999999994 0.7528660000000003 1.0000\n Cl Cl3 1.0 0.2471339999999998 0.752866 0.7528660000000003 1.0000\n Cl Cl4 1.0 0.24713400000000002 0.752866 0.247134 1.0000\n Cl Cl5 1.0 0.7528659999999998 0.24713399999999994 0.7528660000000003 1.0000\n Cl Cl6 1.0 0.7528659999999998 0.752866 0.247134 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2SmAuCl6Yb\n_chemical_formula_sum \"Rb2 Sm1 Au1 Cl6 Yb1\"\n_cell_length_a 7.70197677\n_cell_length_b 7.701976770000001\n_cell_length_c 7.701976769999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Rb Rb2 1.0 0.25 0.25 0.25 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.752866 0.247134 0.247134 1.0000\n Cl Cl2 1.0 0.2471339999999999 0.24713399999999994 0.7528660000000003 1.0000\n Cl Cl3 1.0 0.2471339999999998 0.752866 0.7528660000000003 1.0000\n Cl Cl4 1.0 0.24713400000000002 0.752866 0.247134 1.0000\n Cl Cl5 1.0 0.7528659999999998 0.24713399999999994 0.7528660000000003 1.0000\n Cl Cl6 1.0 0.7528659999999998 0.752866 0.247134 1.0000\n Yb Yb1 1.0 0.4104854359999999 0.5895145639999999 0.5895145640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27980009-7416-4890-bfbf-6d8303d7368b", "mp_id": "mp-780727", "action_prompt": "Insert a Eu atom in the line between atoms at indices 17 and 6, and the inserted atom must be 1.54 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V3Cr2O10\n_chemical_formula_sum \"Li4 V3 Cr2 O10\"\n_cell_length_a 5.130637\n_cell_length_b 5.15615823\n_cell_length_c 7.84703594\n_cell_angle_alpha 72.12691452000001\n_cell_angle_beta 72.12246838\n_cell_angle_gamma 79.78850535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.503821 0.776703 0.43204499999999996 1.0000\n Li Li2 1.0 0.9784979999999999 0.49973499999999993 0.506331 1.0000\n Li Li3 1.0 0.484703 0.381395 0.23190599999999995 1.0000\n Li Li4 1.0 0.499767 0.20153099999999996 0.589197 1.0000\n V V1 1.0 0.4998870000000001 0.9980449999999998 0.998922 1.0000\n V V2 1.0 0.995773 0.319728 0.88491 1.0000\n V V3 1.0 0.004206 0.690196 0.10742599999999998 1.0000\n Cr Cr1 1.0 0.011816000000000014 0.8994639999999999 0.688106 1.0000\n Cr Cr2 1.0 0.9957590000000001 0.098965 0.307332 1.0000\n O O1 1.0 0.22594200000000006 0.9704810000000001 0.8601899999999997 1.0000\n O O2 1.0 0.777889 0.668183 0.941903 1.0000\n O O3 1.0 0.779652 0.8776640000000002 0.536361 1.0000\n O O4 1.0 0.25373299999999993 0.768039 0.229417 1.0000\n O O5 1.0 0.21112700000000006 0.536955 0.670349 1.0000\n O O6 1.0 0.777753 0.4567339999999999 0.3293 1.0000\n O O7 1.0 0.764353 0.224051 0.772281 1.0000\n O O8 1.0 0.233353 0.130397 0.455961 1.0000\n O O9 1.0 0.22475299999999998 0.323119 0.05401699999999998 1.0000\n O O10 1.0 0.765018 0.059570000000000005 0.134645 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V3Cr2O10Eu\n_chemical_formula_sum \"Li4 V3 Cr2 O10 Eu1\"\n_cell_length_a 5.130637\n_cell_length_b 5.15615823\n_cell_length_c 7.84703594\n_cell_angle_alpha 72.12691452000001\n_cell_angle_beta 72.12246838\n_cell_angle_gamma 79.78850535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.503821 0.776703 0.43204499999999996 1.0000\n Li Li2 1.0 0.9784979999999999 0.49973499999999993 0.506331 1.0000\n Li Li3 1.0 0.484703 0.381395 0.23190599999999995 1.0000\n Li Li4 1.0 0.499767 0.20153099999999996 0.589197 1.0000\n V V1 1.0 0.4998870000000001 0.9980449999999998 0.998922 1.0000\n V V2 1.0 0.995773 0.319728 0.88491 1.0000\n V V3 1.0 0.004206 0.690196 0.10742599999999998 1.0000\n Cr Cr1 1.0 0.011816000000000014 0.8994639999999999 0.688106 1.0000\n Cr Cr2 1.0 0.9957590000000001 0.098965 0.307332 1.0000\n O O1 1.0 0.22594200000000006 0.9704810000000001 0.8601899999999997 1.0000\n O O2 1.0 0.777889 0.668183 0.941903 1.0000\n O O3 1.0 0.779652 0.8776640000000002 0.536361 1.0000\n O O4 1.0 0.25373299999999993 0.768039 0.229417 1.0000\n O O5 1.0 0.21112700000000006 0.536955 0.670349 1.0000\n O O6 1.0 0.777753 0.4567339999999999 0.3293 1.0000\n O O7 1.0 0.764353 0.224051 0.772281 1.0000\n O O8 1.0 0.233353 0.130397 0.455961 1.0000\n O O9 1.0 0.22475299999999998 0.323119 0.05401699999999998 1.0000\n O O10 1.0 0.765018 0.059570000000000005 0.134645 1.0000\n Eu Eu1 1.0 0.06419478399999996 0.590351056 0.09289875199999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6891dd67-e6a0-49ff-9f79-a5345e482a03", "mp_id": "mp-1207697", "action_prompt": "Insert a Th atom in the line between atoms at indices 6 and 7, and the inserted atom must be 5.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3CuF6\n_chemical_formula_sum \"Zr3 Cu1 F6\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3CuF6Th\n_chemical_formula_sum \"Zr3 Cu1 F6 Th1\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n Th Th1 1.0 0.528872162 0.469815692 0.509700746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e2a35a3-793a-4938-9e62-8b18f4f37ecf", "mp_id": "mp-1176342", "action_prompt": "Insert a Lr atom in the line between atoms at indices 16 and 15, and the inserted atom must be 2.72 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6V6O16\n_chemical_formula_sum \"Na6 V6 O16\"\n_cell_length_a 5.62345902\n_cell_length_b 8.89571282\n_cell_length_c 8.89954048\n_cell_angle_alpha 66.411656\n_cell_angle_beta 71.59105578\n_cell_angle_gamma 71.57284011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.500556 0.500388 0.499746 1.0000\n Na Na2 1.0 0.9997230000000004 0.99951 0.000385 1.0000\n Na Na3 1.0 0.8311070000000006 0.5021560000000002 0.83578 1.0000\n Na Na4 1.0 0.331146 0.001808999999999999 0.336303 1.0000\n Na Na5 1.0 0.16882699999999995 0.4981840000000001 0.163713 1.0000\n Na Na6 1.0 0.6688770000000006 0.997808 0.66425 1.0000\n V V1 1.0 0.24994500000000014 0.750005 0.7499989999999996 1.0000\n V V2 1.0 0.74998 0.24998400000000004 0.249984 1.0000\n V V3 1.0 0.612948 0.720201 0.053463 1.0000\n V V4 1.0 0.11337200000000001 0.220077 0.553288 1.0000\n V V5 1.0 0.38659200000000005 0.2799380000000001 0.946665 1.0000\n V V6 1.0 0.8869649999999999 0.779803 0.446569 1.0000\n O O1 1.0 0.991906 0.342104 0.674947 1.0000\n O O2 1.0 0.49074600000000007 0.842509 0.174939 1.0000\n O O3 1.0 0.009077999999999973 0.657464 0.325116 1.0000\n O O4 1.0 0.5079489999999999 0.15801 0.824912 1.0000\n O O5 1.0 0.4099370000000001 0.75525 0.921531 1.0000\n O O6 1.0 0.9102269999999999 0.255312 0.421446 1.0000\n O O7 1.0 0.6609700000000002 0.504691 0.172697 1.0000\n O O8 1.0 0.16160000000000005 0.00425200000000001 0.672335 1.0000\n O O9 1.0 0.08688900000000002 0.244991 0.078564 1.0000\n O O10 1.0 0.587501 0.744172 0.578439 1.0000\n O O11 1.0 0.9123500000000004 0.7559000000000001 0.921617 1.0000\n O O12 1.0 0.4130740000000003 0.254931 0.421384 1.0000\n O O13 1.0 0.33824899999999997 0.49577900000000014 0.827698 1.0000\n O O14 1.0 0.8389989999999999 0.99535 0.32721799999999984 1.0000\n O O15 1.0 0.589896 0.244681 0.07846099999999996 1.0000\n O O16 1.0 0.08998899999999985 0.7447460000000004 0.578553 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6V6O16Lr\n_chemical_formula_sum \"Na6 V6 O16 Lr1\"\n_cell_length_a 5.62345902\n_cell_length_b 8.89571282\n_cell_length_c 8.89954048\n_cell_angle_alpha 66.411656\n_cell_angle_beta 71.59105578\n_cell_angle_gamma 71.57284011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.500556 0.500388 0.499746 1.0000\n Na Na2 1.0 0.9997230000000004 0.99951 0.000385 1.0000\n Na Na3 1.0 0.8311070000000006 0.5021560000000002 0.83578 1.0000\n Na Na4 1.0 0.331146 0.001808999999999999 0.336303 1.0000\n Na Na5 1.0 0.16882699999999995 0.4981840000000001 0.163713 1.0000\n Na Na6 1.0 0.6688770000000006 0.997808 0.66425 1.0000\n V V1 1.0 0.24994500000000014 0.750005 0.7499989999999996 1.0000\n V V2 1.0 0.74998 0.24998400000000004 0.249984 1.0000\n V V3 1.0 0.612948 0.720201 0.053463 1.0000\n V V4 1.0 0.11337200000000001 0.220077 0.553288 1.0000\n V V5 1.0 0.38659200000000005 0.2799380000000001 0.946665 1.0000\n V V6 1.0 0.8869649999999999 0.779803 0.446569 1.0000\n O O1 1.0 0.991906 0.342104 0.674947 1.0000\n O O2 1.0 0.49074600000000007 0.842509 0.174939 1.0000\n O O3 1.0 0.009077999999999973 0.657464 0.325116 1.0000\n O O4 1.0 0.5079489999999999 0.15801 0.824912 1.0000\n O O5 1.0 0.4099370000000001 0.75525 0.921531 1.0000\n O O6 1.0 0.9102269999999999 0.255312 0.421446 1.0000\n O O7 1.0 0.6609700000000002 0.504691 0.172697 1.0000\n O O8 1.0 0.16160000000000005 0.00425200000000001 0.672335 1.0000\n O O9 1.0 0.08688900000000002 0.244991 0.078564 1.0000\n O O10 1.0 0.587501 0.744172 0.578439 1.0000\n O O11 1.0 0.9123500000000004 0.7559000000000001 0.921617 1.0000\n O O12 1.0 0.4130740000000003 0.254931 0.421384 1.0000\n O O13 1.0 0.33824899999999997 0.49577900000000014 0.827698 1.0000\n O O14 1.0 0.8389989999999999 0.99535 0.32721799999999984 1.0000\n O O15 1.0 0.589896 0.244681 0.07846099999999996 1.0000\n O O16 1.0 0.08998899999999985 0.7447460000000004 0.578553 1.0000\n Lr Lr1 1.0 0.45796287999999996 0.46260239999999997 0.87418769 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61656540-524f-42b3-b30b-d56148059436", "mp_id": "mp-561176", "action_prompt": "Insert a Lr atom in the line between atoms at indices 42 and 29, and the inserted atom must be 8.60 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8P4O4F52\n_chemical_formula_sum \"Sb8 P4 O4 F52\"\n_cell_length_a 15.0466\n_cell_length_b 7.469936\n_cell_length_c 10.5737995\n_cell_angle_alpha 82.54533753999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.25657 0.13788699999999998 0.039928 1.0000\n Sb Sb2 1.0 0.7434299999999997 0.862113 0.960072 1.0000\n Sb Sb3 1.0 0.56263 0.21659199999999984 0.789312 1.0000\n Sb Sb4 1.0 0.9373699999999997 0.21659199999999998 0.289312 1.0000\n Sb Sb5 1.0 0.24343 0.13788699999999998 0.539928 1.0000\n Sb Sb6 1.0 0.75657 0.862113 0.460072 1.0000\n Sb Sb7 1.0 0.43737 0.7834079999999999 0.21068799999999996 1.0000\n Sb Sb8 1.0 0.06263 0.7834079999999999 0.710688 1.0000\n P P1 1.0 0.8704929999999999 0.23635499999999984 0.8375420000000001 1.0000\n P P2 1.0 0.629507 0.23635500000000004 0.337542 1.0000\n P P3 1.0 0.370493 0.763645 0.662458 1.0000\n P P4 1.0 0.129507 0.763645 0.162458 1.0000\n O O1 1.0 0.320519 0.9353719999999999 0.640998 1.0000\n O O2 1.0 0.6794809999999999 0.064628 0.359002 1.0000\n O O3 1.0 0.179481 0.935372 0.140998 1.0000\n O O4 1.0 0.820519 0.06462799999999994 0.859002 1.0000\n F F1 1.0 0.725054 0.030039999999999997 0.076336 1.0000\n F F2 1.0 0.9945899999999996 0.581366 0.780874 1.0000\n F F3 1.0 0.6346239999999997 0.32334999999999986 0.19974399999999998 1.0000\n F F4 1.0 0.639957 0.986579 0.8603400000000001 1.0000\n F F5 1.0 0.41628399999999993 0.8628059999999996 0.372304 1.0000\n F F6 1.0 0.339028 0.619366 0.583224 1.0000\n F F7 1.0 0.134624 0.6766499999999998 0.300256 1.0000\n F F8 1.0 0.03431999999999998 0.05269 0.312407 1.0000\n F F9 1.0 0.8260619999999996 0.33908699999999986 0.274596 1.0000\n F F10 1.0 0.774946 0.030040000000000018 0.576336 1.0000\n F F11 1.0 0.8370959999999998 0.6897129999999997 0.539023 1.0000\n F F12 1.0 0.162904 0.31028699999999987 0.4609770000000001 1.0000\n F F13 1.0 0.9656799999999996 0.9473099999999994 0.687593 1.0000\n F F14 1.0 0.916284 0.137194 0.127696 1.0000\n F F15 1.0 0.46568 0.05269000000000001 0.8124069999999999 1.0000\n F F16 1.0 0.083716 0.8628059999999996 0.872304 1.0000\n F F17 1.0 0.839028 0.38063399999999975 0.9167759999999999 1.0000\n F F18 1.0 0.583716 0.137194 0.627696 1.0000\n F F19 1.0 0.50541 0.581366 0.280874 1.0000\n F F20 1.0 0.7415699999999996 0.7428349999999997 0.315016 1.0000\n F F21 1.0 0.860043 0.9865789999999993 0.36034 1.0000\n F F22 1.0 0.173938 0.6609129999999999 0.725404 1.0000\n F F23 1.0 0.969185 0.213421 0.86645 1.0000\n F F24 1.0 0.337096 0.31028699999999987 0.960977 1.0000\n F F25 1.0 0.46918499999999996 0.786579 0.63355 1.0000\n F F26 1.0 0.662904 0.6897129999999997 0.039023 1.0000\n F F27 1.0 0.00541 0.4186339999999999 0.21912599999999996 1.0000\n F F28 1.0 0.225054 0.96996 0.42366399999999993 1.0000\n F F29 1.0 0.052885 0.739306 0.539283 1.0000\n F F30 1.0 0.8476099999999999 0.762276 0.039481 1.0000\n F F31 1.0 0.36004299999999984 0.013421000000000002 0.13966 1.0000\n F F32 1.0 0.552885 0.2606939999999999 0.960717 1.0000\n F F33 1.0 0.34761 0.23772400000000002 0.460519 1.0000\n F F34 1.0 0.030815 0.786579 0.13355 1.0000\n F F35 1.0 0.3653759999999998 0.6766499999999998 0.8002559999999999 1.0000\n F F36 1.0 0.16097199999999992 0.619366 0.083224 1.0000\n F F37 1.0 0.447115 0.739306 0.039283 1.0000\n F F38 1.0 0.65239 0.762276 0.539481 1.0000\n F F39 1.0 0.139957 0.013420999999999994 0.63966 1.0000\n F F40 1.0 0.27494599999999997 0.9699599999999999 0.923664 1.0000\n F F41 1.0 0.6739379999999997 0.3390870000000001 0.7745959999999998 1.0000\n F F42 1.0 0.25843 0.257165 0.684984 1.0000\n F F43 1.0 0.9471149999999999 0.2606939999999998 0.46071700000000004 1.0000\n F F44 1.0 0.8653759999999997 0.32334999999999986 0.699744 1.0000\n F F45 1.0 0.660972 0.3806339999999998 0.416776 1.0000\n F F46 1.0 0.530815 0.21342099999999997 0.36645 1.0000\n F F47 1.0 0.7584299999999997 0.7428349999999997 0.815016 1.0000\n F F48 1.0 0.32606199999999996 0.6609129999999999 0.22540400000000002 1.0000\n F F49 1.0 0.24156999999999992 0.257165 0.184984 1.0000\n F F50 1.0 0.4945899999999998 0.41863399999999984 0.719126 1.0000\n F F51 1.0 0.15238999999999991 0.23772400000000002 0.9605189999999999 1.0000\n F F52 1.0 0.53432 0.9473099999999997 0.187593 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8P4O4F52Lr\n_chemical_formula_sum \"Sb8 P4 O4 F52 Lr1\"\n_cell_length_a 15.0466\n_cell_length_b 7.469936\n_cell_length_c 10.5737995\n_cell_angle_alpha 82.54533753999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.25657 0.13788699999999998 0.039928 1.0000\n Sb Sb2 1.0 0.7434299999999997 0.862113 0.960072 1.0000\n Sb Sb3 1.0 0.56263 0.21659199999999984 0.789312 1.0000\n Sb Sb4 1.0 0.9373699999999997 0.21659199999999998 0.289312 1.0000\n Sb Sb5 1.0 0.24343 0.13788699999999998 0.539928 1.0000\n Sb Sb6 1.0 0.75657 0.862113 0.460072 1.0000\n Sb Sb7 1.0 0.43737 0.7834079999999999 0.21068799999999996 1.0000\n Sb Sb8 1.0 0.06263 0.7834079999999999 0.710688 1.0000\n P P1 1.0 0.8704929999999999 0.23635499999999984 0.8375420000000001 1.0000\n P P2 1.0 0.629507 0.23635500000000004 0.337542 1.0000\n P P3 1.0 0.370493 0.763645 0.662458 1.0000\n P P4 1.0 0.129507 0.763645 0.162458 1.0000\n O O1 1.0 0.320519 0.9353719999999999 0.640998 1.0000\n O O2 1.0 0.6794809999999999 0.064628 0.359002 1.0000\n O O3 1.0 0.179481 0.935372 0.140998 1.0000\n O O4 1.0 0.820519 0.06462799999999994 0.859002 1.0000\n F F1 1.0 0.725054 0.030039999999999997 0.076336 1.0000\n F F2 1.0 0.9945899999999996 0.581366 0.780874 1.0000\n F F3 1.0 0.6346239999999997 0.32334999999999986 0.19974399999999998 1.0000\n F F4 1.0 0.639957 0.986579 0.8603400000000001 1.0000\n F F5 1.0 0.41628399999999993 0.8628059999999996 0.372304 1.0000\n F F6 1.0 0.339028 0.619366 0.583224 1.0000\n F F7 1.0 0.134624 0.6766499999999998 0.300256 1.0000\n F F8 1.0 0.03431999999999998 0.05269 0.312407 1.0000\n F F9 1.0 0.8260619999999996 0.33908699999999986 0.274596 1.0000\n F F10 1.0 0.774946 0.030040000000000018 0.576336 1.0000\n F F11 1.0 0.8370959999999998 0.6897129999999997 0.539023 1.0000\n F F12 1.0 0.162904 0.31028699999999987 0.4609770000000001 1.0000\n F F13 1.0 0.9656799999999996 0.9473099999999994 0.687593 1.0000\n F F14 1.0 0.916284 0.137194 0.127696 1.0000\n F F15 1.0 0.46568 0.05269000000000001 0.8124069999999999 1.0000\n F F16 1.0 0.083716 0.8628059999999996 0.872304 1.0000\n F F17 1.0 0.839028 0.38063399999999975 0.9167759999999999 1.0000\n F F18 1.0 0.583716 0.137194 0.627696 1.0000\n F F19 1.0 0.50541 0.581366 0.280874 1.0000\n F F20 1.0 0.7415699999999996 0.7428349999999997 0.315016 1.0000\n F F21 1.0 0.860043 0.9865789999999993 0.36034 1.0000\n F F22 1.0 0.173938 0.6609129999999999 0.725404 1.0000\n F F23 1.0 0.969185 0.213421 0.86645 1.0000\n F F24 1.0 0.337096 0.31028699999999987 0.960977 1.0000\n F F25 1.0 0.46918499999999996 0.786579 0.63355 1.0000\n F F26 1.0 0.662904 0.6897129999999997 0.039023 1.0000\n F F27 1.0 0.00541 0.4186339999999999 0.21912599999999996 1.0000\n F F28 1.0 0.225054 0.96996 0.42366399999999993 1.0000\n F F29 1.0 0.052885 0.739306 0.539283 1.0000\n F F30 1.0 0.8476099999999999 0.762276 0.039481 1.0000\n F F31 1.0 0.36004299999999984 0.013421000000000002 0.13966 1.0000\n F F32 1.0 0.552885 0.2606939999999999 0.960717 1.0000\n F F33 1.0 0.34761 0.23772400000000002 0.460519 1.0000\n F F34 1.0 0.030815 0.786579 0.13355 1.0000\n F F35 1.0 0.3653759999999998 0.6766499999999998 0.8002559999999999 1.0000\n F F36 1.0 0.16097199999999992 0.619366 0.083224 1.0000\n F F37 1.0 0.447115 0.739306 0.039283 1.0000\n F F38 1.0 0.65239 0.762276 0.539481 1.0000\n F F39 1.0 0.139957 0.013420999999999994 0.63966 1.0000\n F F40 1.0 0.27494599999999997 0.9699599999999999 0.923664 1.0000\n F F41 1.0 0.6739379999999997 0.3390870000000001 0.7745959999999998 1.0000\n F F42 1.0 0.25843 0.257165 0.684984 1.0000\n F F43 1.0 0.9471149999999999 0.2606939999999998 0.46071700000000004 1.0000\n F F44 1.0 0.8653759999999997 0.32334999999999986 0.699744 1.0000\n F F45 1.0 0.660972 0.3806339999999998 0.416776 1.0000\n F F46 1.0 0.530815 0.21342099999999997 0.36645 1.0000\n F F47 1.0 0.7584299999999997 0.7428349999999997 0.815016 1.0000\n F F48 1.0 0.32606199999999996 0.6609129999999999 0.22540400000000002 1.0000\n F F49 1.0 0.24156999999999992 0.257165 0.184984 1.0000\n F F50 1.0 0.4945899999999998 0.41863399999999984 0.719126 1.0000\n F F51 1.0 0.15238999999999991 0.23772400000000002 0.9605189999999999 1.0000\n F F52 1.0 0.53432 0.9473099999999997 0.187593 1.0000\n Lr Lr1 1.0 0.5683301319999999 0.24470407999999996 0.16262226 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a8ccf2e-32d9-4c22-a649-a1076828b751", "mp_id": "mp-28802", "action_prompt": "Insert a Ca atom in the line between atoms at indices 5 and 20, and the inserted atom must be 0.72 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Zn3F14\n_chemical_formula_sum \"Sr4 Zn3 F14\"\n_cell_length_a 6.75415152\n_cell_length_b 6.75415767\n_cell_length_c 7.12313619\n_cell_angle_alpha 89.99988321\n_cell_angle_beta 89.99985789\n_cell_angle_gamma 119.99806076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.33333441 0.66666782 6.2e-07 1.0000\n Sr Sr2 1.0 0.6666676300000002 0.33333495 6.8e-07 1.0000\n Sr Sr3 1.0 5.129999999999999e-06 7.569999999999999e-06 0.76230807 1.0000\n Sr Sr4 1.0 8.92e-06 9.54e-06 0.23769391000000004 1.0000\n Zn Zn1 1.0 0.54448081 0.9999760999999999 0.49999912 1.0000\n Zn Zn2 1.0 0.45551853000000014 0.45551442 0.49999768 1.0000\n Zn Zn3 1.0 0.9999794000000004 0.54447927 0.49999928 1.0000\n F F1 1.0 0.24147083999999996 0.9999990299999999 0.49999989 1.0000\n F F2 1.0 0.99999795 0.61039915 0.23164451 1.0000\n F F3 1.0 0.38960205 0.3896040299999999 0.23164006 1.0000\n F F4 1.0 0.6666477600000001 0.33331468999999997 0.50000008 1.0000\n F F5 1.0 0.33331714 0.6666463299999998 0.49999961 1.0000\n F F6 1.0 0.61040547 9.469999999999997e-06 0.23164389 1.0000\n F F7 1.0 0.7585435200000004 0.75854187 0.50000044 1.0000\n F F8 1.0 0.7329270900000001 0.7329270099999998 5.45e-06 1.0000\n F F9 1.0 3.9999999998453724e-07 0.26710059 0.99999943 1.0000\n F F10 1.0 0.26709348999999993 0.9999972599999998 0.99999604 1.0000\n F F11 1.0 0.6104005400000001 0.9999973999999998 0.76835634 1.0000\n F F12 1.0 0.9999962000000003 0.6103992599999999 0.76835473 1.0000\n F F13 1.0 0.38960355 0.38960515999999995 0.76835967 1.0000\n F F14 1.0 1.7000000001068785e-07 0.24146907 0.50000048 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Zn3F14Ca\n_chemical_formula_sum \"Sr4 Zn3 F14 Ca1\"\n_cell_length_a 6.75415152\n_cell_length_b 6.75415767\n_cell_length_c 7.12313619\n_cell_angle_alpha 89.99988321\n_cell_angle_beta 89.99985789\n_cell_angle_gamma 119.99806076000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.33333441 0.66666782 6.2e-07 1.0000\n Sr Sr2 1.0 0.6666676300000002 0.33333495 6.8e-07 1.0000\n Sr Sr3 1.0 5.129999999999999e-06 7.569999999999999e-06 0.76230807 1.0000\n Sr Sr4 1.0 8.92e-06 9.54e-06 0.23769391000000004 1.0000\n Zn Zn1 1.0 0.54448081 0.9999760999999999 0.49999912 1.0000\n Zn Zn2 1.0 0.45551853000000014 0.45551442 0.49999768 1.0000\n Zn Zn3 1.0 0.9999794000000004 0.54447927 0.49999928 1.0000\n F F1 1.0 0.24147083999999996 0.9999990299999999 0.49999989 1.0000\n F F2 1.0 0.99999795 0.61039915 0.23164451 1.0000\n F F3 1.0 0.38960205 0.3896040299999999 0.23164006 1.0000\n F F4 1.0 0.6666477600000001 0.33331468999999997 0.50000008 1.0000\n F F5 1.0 0.33331714 0.6666463299999998 0.49999961 1.0000\n F F6 1.0 0.61040547 9.469999999999997e-06 0.23164389 1.0000\n F F7 1.0 0.7585435200000004 0.75854187 0.50000044 1.0000\n F F8 1.0 0.7329270900000001 0.7329270099999998 5.45e-06 1.0000\n F F9 1.0 3.9999999998453724e-07 0.26710059 0.99999943 1.0000\n F F10 1.0 0.26709348999999993 0.9999972599999998 0.99999604 1.0000\n F F11 1.0 0.6104005400000001 0.9999973999999998 0.76835634 1.0000\n F F12 1.0 0.9999962000000003 0.6103992599999999 0.76835473 1.0000\n F F13 1.0 0.38960355 0.38960515999999995 0.76835967 1.0000\n F F14 1.0 1.7000000001068785e-07 0.24146907 0.50000048 1.0000\n Ca Ca1 1.0 0.3325285728000001 0.3977221755 0.499998436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a25a8ce7-889c-48e2-94a7-52ed79ec0252", "mp_id": "mp-754011", "action_prompt": "Insert a Am atom in the line between atoms at indices 18 and 17, and the inserted atom must be 0.79 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi6O12\n_chemical_formula_sum \"Li2 Bi6 O12\"\n_cell_length_a 6.72808738\n_cell_length_b 6.728087380000001\n_cell_length_c 6.728087590000001\n_cell_angle_alpha 93.14724735999998\n_cell_angle_beta 93.14724735999998\n_cell_angle_gamma 93.14724132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.565905 0.083826 0.257636 1.0000\n Bi Bi2 1.0 0.083826 0.257636 0.565905 1.0000\n Bi Bi3 1.0 0.7423639999999999 0.434095 0.9161739999999999 1.0000\n Bi Bi4 1.0 0.257636 0.565905 0.083826 1.0000\n Bi Bi5 1.0 0.916174 0.742364 0.434095 1.0000\n Bi Bi6 1.0 0.434095 0.916174 0.7423639999999999 1.0000\n O O1 1.0 0.680155 0.08877499999999999 0.9218529999999998 1.0000\n O O2 1.0 0.911225 0.07814699999999998 0.31984499999999993 1.0000\n O O3 1.0 0.40519699999999986 0.18877 0.530132 1.0000\n O O4 1.0 0.07814699999999995 0.319845 0.9112249999999997 1.0000\n O O5 1.0 0.530132 0.4051969999999999 0.18876999999999994 1.0000\n O O6 1.0 0.81123 0.469868 0.594803 1.0000\n O O7 1.0 0.18877 0.530132 0.4051969999999999 1.0000\n O O8 1.0 0.469868 0.594803 0.8112299999999998 1.0000\n O O9 1.0 0.921853 0.680155 0.088775 1.0000\n O O10 1.0 0.594803 0.81123 0.46986799999999984 1.0000\n O O11 1.0 0.088775 0.921853 0.680155 1.0000\n O O12 1.0 0.319845 0.911225 0.078147 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi6O12Am\n_chemical_formula_sum \"Li2 Bi6 O12 Am1\"\n_cell_length_a 6.72808738\n_cell_length_b 6.728087380000001\n_cell_length_c 6.728087590000001\n_cell_angle_alpha 93.14724735999998\n_cell_angle_beta 93.14724735999998\n_cell_angle_gamma 93.14724132\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Bi Bi1 1.0 0.565905 0.083826 0.257636 1.0000\n Bi Bi2 1.0 0.083826 0.257636 0.565905 1.0000\n Bi Bi3 1.0 0.7423639999999999 0.434095 0.9161739999999999 1.0000\n Bi Bi4 1.0 0.257636 0.565905 0.083826 1.0000\n Bi Bi5 1.0 0.916174 0.742364 0.434095 1.0000\n Bi Bi6 1.0 0.434095 0.916174 0.7423639999999999 1.0000\n O O1 1.0 0.680155 0.08877499999999999 0.9218529999999998 1.0000\n O O2 1.0 0.911225 0.07814699999999998 0.31984499999999993 1.0000\n O O3 1.0 0.40519699999999986 0.18877 0.530132 1.0000\n O O4 1.0 0.07814699999999995 0.319845 0.9112249999999997 1.0000\n O O5 1.0 0.530132 0.4051969999999999 0.18876999999999994 1.0000\n O O6 1.0 0.81123 0.469868 0.594803 1.0000\n O O7 1.0 0.18877 0.530132 0.4051969999999999 1.0000\n O O8 1.0 0.469868 0.594803 0.8112299999999998 1.0000\n O O9 1.0 0.921853 0.680155 0.088775 1.0000\n O O10 1.0 0.594803 0.81123 0.46986799999999984 1.0000\n O O11 1.0 0.088775 0.921853 0.680155 1.0000\n O O12 1.0 0.319845 0.911225 0.078147 1.0000\n Am Am1 1.0 0.193016768 0.899064662 0.636835878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28c48694-d063-424f-b0af-607d3dc73ad2", "mp_id": "mp-1227935", "action_prompt": "Insert a Np atom in the line between atoms at indices 26 and 29, and the inserted atom must be 1.11 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca20Si3Ge9O44\n_chemical_formula_sum \"Ca20 Si3 Ge9 O44\"\n_cell_length_a 7.01949952\n_cell_length_b 13.62135502\n_cell_length_c 12.53445101\n_cell_angle_alpha 64.77673551\n_cell_angle_beta 92.28420985000001\n_cell_angle_gamma 79.31438136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.01799400000000001 0.132189 0.114239 1.0000\n Ca Ca2 1.0 0.015794999999999997 0.632314 0.61645 1.0000\n Ca Ca3 1.0 0.9841350000000001 0.8676349999999998 0.8835900000000001 1.0000\n Ca Ca4 1.0 0.985152 0.3689549999999999 0.38373800000000013 1.0000\n Ca Ca5 1.0 0.29564900000000005 0.8520689999999999 0.147821 1.0000\n Ca Ca6 1.0 0.295471 0.35240999999999995 0.647868 1.0000\n Ca Ca7 1.0 0.704286 0.647865 0.352125 1.0000\n Ca Ca8 1.0 0.7045070000000002 0.14778299999999983 0.8523980000000002 1.0000\n Ca Ca9 1.0 0.681806 0.4113649999999999 0.08820000000000001 1.0000\n Ca Ca10 1.0 0.6819890000000001 0.907608 0.592241 1.0000\n Ca Ca11 1.0 0.3168250000000001 0.5916089999999998 0.90855 1.0000\n Ca Ca12 1.0 0.3215700000000001 0.08996199999999999 0.40922800000000004 1.0000\n Ca Ca13 1.0 0.9178540000000001 0.39204199999999995 0.8499250000000002 1.0000\n Ca Ca14 1.0 0.9177570000000002 0.8915619999999999 0.349519 1.0000\n Ca Ca15 1.0 0.541861 0.579996 0.662051 1.0000\n Ca Ca16 1.0 0.542307 0.079362 0.161665 1.0000\n Ca Ca17 1.0 0.08193400000000002 0.608177 0.149655 1.0000\n Ca Ca18 1.0 0.08331300000000004 0.10794099999999993 0.6517160000000001 1.0000\n Ca Ca19 1.0 0.45655599999999996 0.421652 0.33793 1.0000\n Ca Ca20 1.0 0.458183 0.9196920000000001 0.838193 1.0000\n Si Si1 1.0 0.18955000000000008 0.3259209999999999 0.136575 1.0000\n Si Si2 1.0 0.18927800000000003 0.825934 0.636477 1.0000\n Si Si3 1.0 0.810625 0.674095 0.8635880000000001 1.0000\n Ge Ge1 1.0 0.811299 0.17362499999999986 0.3621850000000001 1.0000\n Ge Ge2 1.0 0.43625899999999995 0.35243699999999994 0.9159510000000002 1.0000\n Ge Ge3 1.0 0.43648500000000007 0.852283 0.415988 1.0000\n Ge Ge4 1.0 0.5633970000000003 0.6476739999999997 0.084105 1.0000\n Ge Ge5 1.0 0.560103 0.14690599999999998 0.587011 1.0000\n Ge Ge6 1.0 0.20803700000000003 0.11246699999999991 0.9045360000000002 1.0000\n Ge Ge7 1.0 0.20773300000000003 0.612695 0.4048530000000001 1.0000\n Ge Ge8 1.0 0.79221 0.887247 0.094999 1.0000\n Ge Ge9 1.0 0.792175 0.3874899999999999 0.5953670000000001 1.0000\n O O1 1.0 0.344815 0.384937 0.039839 1.0000\n O O2 1.0 0.34499099999999994 0.884783 0.54007 1.0000\n O O3 1.0 0.655062 0.6151709999999998 0.9599330000000001 1.0000\n O O4 1.0 0.645431 0.10997299999999997 0.464952 1.0000\n O O5 1.0 0.632979 0.33155399999999996 0.698646 1.0000\n O O6 1.0 0.632992 0.831587 0.19848700000000002 1.0000\n O O7 1.0 0.36696800000000007 0.66831 0.30152 1.0000\n O O8 1.0 0.367036 0.16847100000000007 0.801285 1.0000\n O O9 1.0 0.2818500000000001 0.6899089999999999 0.7068180000000001 1.0000\n O O10 1.0 0.28231300000000015 0.18986799999999998 0.20705800000000005 1.0000\n O O11 1.0 0.9830449999999998 0.339103 0.057618000000000016 1.0000\n O O12 1.0 0.9828740000000001 0.8397279999999998 0.557181 1.0000\n O O13 1.0 0.714703 0.319313 0.288757 1.0000\n O O14 1.0 0.7180579999999998 0.8099520000000001 0.793422 1.0000\n O O15 1.0 0.01696000000000002 0.660581 0.9425960000000002 1.0000\n O O16 1.0 0.030067000000000024 0.16159899999999994 0.446737 1.0000\n O O17 1.0 0.23217200000000005 0.39850799999999986 0.8099460000000003 1.0000\n O O18 1.0 0.23252300000000004 0.89834 0.30993500000000007 1.0000\n O O19 1.0 0.5882750000000001 0.2204619999999999 0.9878240000000001 1.0000\n O O20 1.0 0.588569 0.720325 0.48813 1.0000\n O O21 1.0 0.767622 0.601848 0.18991100000000002 1.0000\n O O22 1.0 0.7676029999999999 0.10181200000000001 0.690361 1.0000\n O O23 1.0 0.411515 0.779646 0.011996 1.0000\n O O24 1.0 0.411987 0.279856 0.512413 1.0000\n O O25 1.0 0.8365089999999998 0.6131030000000001 0.776627 1.0000\n O O26 1.0 0.8369080000000001 0.10712000000000002 0.270221 1.0000\n O O27 1.0 0.16349900000000003 0.387071 0.22327800000000003 1.0000\n O O28 1.0 0.16328 0.886646 0.723618 1.0000\n O O29 1.0 0.144333 0.509876 0.36463600000000007 1.0000\n O O30 1.0 0.14484000000000005 0.009198999999999985 0.865182 1.0000\n O O31 1.0 0.8551920000000001 0.49059499999999984 0.6355230000000001 1.0000\n O O32 1.0 0.8556150000000001 0.990192 0.134526 1.0000\n O O33 1.0 0.578936 0.4552339999999999 0.8758780000000002 1.0000\n O O34 1.0 0.5792660000000001 0.9547879999999999 0.375974 1.0000\n O O35 1.0 0.41997799999999996 0.545513 0.123319 1.0000\n O O36 1.0 0.418639 0.043866000000000016 0.627365 1.0000\n O O37 1.0 0.299098 0.54699 0.559651 1.0000\n O O38 1.0 0.299414 0.04685999999999999 0.05931600000000001 1.0000\n O O39 1.0 0.987582 0.20294199999999998 0.903327 1.0000\n O O40 1.0 0.9872579999999997 0.702687 0.403889 1.0000\n O O41 1.0 0.700857 0.45332000000000006 0.440635 1.0000\n O O42 1.0 0.700795 0.952968 0.9401980000000001 1.0000\n O O43 1.0 0.012768000000000036 0.796972 0.096154 1.0000\n O O44 1.0 0.012726000000000012 0.297458 0.59651 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca20Si3Ge9O44Np\n_chemical_formula_sum \"Ca20 Si3 Ge9 O44 Np1\"\n_cell_length_a 7.01949952\n_cell_length_b 13.62135502\n_cell_length_c 12.53445101\n_cell_angle_alpha 64.77673551\n_cell_angle_beta 92.28420985000001\n_cell_angle_gamma 79.31438136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.01799400000000001 0.132189 0.114239 1.0000\n Ca Ca2 1.0 0.015794999999999997 0.632314 0.61645 1.0000\n Ca Ca3 1.0 0.9841350000000001 0.8676349999999998 0.8835900000000001 1.0000\n Ca Ca4 1.0 0.985152 0.3689549999999999 0.38373800000000013 1.0000\n Ca Ca5 1.0 0.29564900000000005 0.8520689999999999 0.147821 1.0000\n Ca Ca6 1.0 0.295471 0.35240999999999995 0.647868 1.0000\n Ca Ca7 1.0 0.704286 0.647865 0.352125 1.0000\n Ca Ca8 1.0 0.7045070000000002 0.14778299999999983 0.8523980000000002 1.0000\n Ca Ca9 1.0 0.681806 0.4113649999999999 0.08820000000000001 1.0000\n Ca Ca10 1.0 0.6819890000000001 0.907608 0.592241 1.0000\n Ca Ca11 1.0 0.3168250000000001 0.5916089999999998 0.90855 1.0000\n Ca Ca12 1.0 0.3215700000000001 0.08996199999999999 0.40922800000000004 1.0000\n Ca Ca13 1.0 0.9178540000000001 0.39204199999999995 0.8499250000000002 1.0000\n Ca Ca14 1.0 0.9177570000000002 0.8915619999999999 0.349519 1.0000\n Ca Ca15 1.0 0.541861 0.579996 0.662051 1.0000\n Ca Ca16 1.0 0.542307 0.079362 0.161665 1.0000\n Ca Ca17 1.0 0.08193400000000002 0.608177 0.149655 1.0000\n Ca Ca18 1.0 0.08331300000000004 0.10794099999999993 0.6517160000000001 1.0000\n Ca Ca19 1.0 0.45655599999999996 0.421652 0.33793 1.0000\n Ca Ca20 1.0 0.458183 0.9196920000000001 0.838193 1.0000\n Si Si1 1.0 0.18955000000000008 0.3259209999999999 0.136575 1.0000\n Si Si2 1.0 0.18927800000000003 0.825934 0.636477 1.0000\n Si Si3 1.0 0.810625 0.674095 0.8635880000000001 1.0000\n Ge Ge1 1.0 0.811299 0.17362499999999986 0.3621850000000001 1.0000\n Ge Ge2 1.0 0.43625899999999995 0.35243699999999994 0.9159510000000002 1.0000\n Ge Ge3 1.0 0.43648500000000007 0.852283 0.415988 1.0000\n Ge Ge4 1.0 0.5633970000000003 0.6476739999999997 0.084105 1.0000\n Ge Ge5 1.0 0.560103 0.14690599999999998 0.587011 1.0000\n Ge Ge6 1.0 0.20803700000000003 0.11246699999999991 0.9045360000000002 1.0000\n Ge Ge7 1.0 0.20773300000000003 0.612695 0.4048530000000001 1.0000\n Ge Ge8 1.0 0.79221 0.887247 0.094999 1.0000\n Ge Ge9 1.0 0.792175 0.3874899999999999 0.5953670000000001 1.0000\n O O1 1.0 0.344815 0.384937 0.039839 1.0000\n O O2 1.0 0.34499099999999994 0.884783 0.54007 1.0000\n O O3 1.0 0.655062 0.6151709999999998 0.9599330000000001 1.0000\n O O4 1.0 0.645431 0.10997299999999997 0.464952 1.0000\n O O5 1.0 0.632979 0.33155399999999996 0.698646 1.0000\n O O6 1.0 0.632992 0.831587 0.19848700000000002 1.0000\n O O7 1.0 0.36696800000000007 0.66831 0.30152 1.0000\n O O8 1.0 0.367036 0.16847100000000007 0.801285 1.0000\n O O9 1.0 0.2818500000000001 0.6899089999999999 0.7068180000000001 1.0000\n O O10 1.0 0.28231300000000015 0.18986799999999998 0.20705800000000005 1.0000\n O O11 1.0 0.9830449999999998 0.339103 0.057618000000000016 1.0000\n O O12 1.0 0.9828740000000001 0.8397279999999998 0.557181 1.0000\n O O13 1.0 0.714703 0.319313 0.288757 1.0000\n O O14 1.0 0.7180579999999998 0.8099520000000001 0.793422 1.0000\n O O15 1.0 0.01696000000000002 0.660581 0.9425960000000002 1.0000\n O O16 1.0 0.030067000000000024 0.16159899999999994 0.446737 1.0000\n O O17 1.0 0.23217200000000005 0.39850799999999986 0.8099460000000003 1.0000\n O O18 1.0 0.23252300000000004 0.89834 0.30993500000000007 1.0000\n O O19 1.0 0.5882750000000001 0.2204619999999999 0.9878240000000001 1.0000\n O O20 1.0 0.588569 0.720325 0.48813 1.0000\n O O21 1.0 0.767622 0.601848 0.18991100000000002 1.0000\n O O22 1.0 0.7676029999999999 0.10181200000000001 0.690361 1.0000\n O O23 1.0 0.411515 0.779646 0.011996 1.0000\n O O24 1.0 0.411987 0.279856 0.512413 1.0000\n O O25 1.0 0.8365089999999998 0.6131030000000001 0.776627 1.0000\n O O26 1.0 0.8369080000000001 0.10712000000000002 0.270221 1.0000\n O O27 1.0 0.16349900000000003 0.387071 0.22327800000000003 1.0000\n O O28 1.0 0.16328 0.886646 0.723618 1.0000\n O O29 1.0 0.144333 0.509876 0.36463600000000007 1.0000\n O O30 1.0 0.14484000000000005 0.009198999999999985 0.865182 1.0000\n O O31 1.0 0.8551920000000001 0.49059499999999984 0.6355230000000001 1.0000\n O O32 1.0 0.8556150000000001 0.990192 0.134526 1.0000\n O O33 1.0 0.578936 0.4552339999999999 0.8758780000000002 1.0000\n O O34 1.0 0.5792660000000001 0.9547879999999999 0.375974 1.0000\n O O35 1.0 0.41997799999999996 0.545513 0.123319 1.0000\n O O36 1.0 0.418639 0.043866000000000016 0.627365 1.0000\n O O37 1.0 0.299098 0.54699 0.559651 1.0000\n O O38 1.0 0.299414 0.04685999999999999 0.05931600000000001 1.0000\n O O39 1.0 0.987582 0.20294199999999998 0.903327 1.0000\n O O40 1.0 0.9872579999999997 0.702687 0.403889 1.0000\n O O41 1.0 0.700857 0.45332000000000006 0.440635 1.0000\n O O42 1.0 0.700795 0.952968 0.9401980000000001 1.0000\n O O43 1.0 0.012768000000000036 0.796972 0.096154 1.0000\n O O44 1.0 0.012726000000000012 0.297458 0.59651 1.0000\n Np Np1 1.0 0.4798159600000002 0.6394539349999998 0.15948078000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcfc67e1-e94d-4daa-8060-e3389621c902", "mp_id": "mp-767140", "action_prompt": "Insert a Hf atom in the line between atoms at indices 16 and 7, and the inserted atom must be 5.41 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn8P8O28\n_chemical_formula_sum \"Sn8 P8 O28\"\n_cell_length_a 6.986132\n_cell_length_b 7.04389705\n_cell_length_c 13.017652370000002\n_cell_angle_alpha 83.33325966\n_cell_angle_beta 89.96986367\n_cell_angle_gamma 89.99300467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.909975 0.20949899999999996 0.864287 1.0000\n Sn Sn2 1.0 0.745377 0.8210159999999996 0.649567 1.0000\n Sn Sn3 1.0 0.6669540000000002 0.197461 0.138229 1.0000\n Sn Sn4 1.0 0.6605160000000003 0.618719 0.377331 1.0000\n Sn Sn5 1.0 0.339484 0.381281 0.622669 1.0000\n Sn Sn6 1.0 0.3330460000000001 0.802539 0.8617710000000001 1.0000\n Sn Sn7 1.0 0.254623 0.17898399999999998 0.35043300000000005 1.0000\n Sn Sn8 1.0 0.09002500000000004 0.790501 0.13571300000000003 1.0000\n P P1 1.0 0.8326060000000002 0.6969199999999998 0.915457 1.0000\n P P2 1.0 0.8160870000000003 0.299444 0.587881 1.0000\n P P3 1.0 0.7681140000000003 0.09940299999999996 0.40044400000000013 1.0000\n P P4 1.0 0.576381 0.707582 0.09964400000000001 1.0000\n P P5 1.0 0.423619 0.29241799999999996 0.900356 1.0000\n P P6 1.0 0.2318860000000001 0.900597 0.599556 1.0000\n P P7 1.0 0.18391300000000008 0.700556 0.4121190000000002 1.0000\n P P8 1.0 0.167394 0.30307999999999996 0.084543 1.0000\n O O1 1.0 0.9975530000000004 0.8127869999999998 0.958799 1.0000\n O O2 1.0 0.9921650000000003 0.36749999999999994 0.6409740000000002 1.0000\n O O3 1.0 0.9116910000000004 0.5270499999999998 0.8662850000000002 1.0000\n O O4 1.0 0.9127880000000002 0.07828799999999994 0.3148830000000001 1.0000\n O O5 1.0 0.8888250000000003 0.209839 0.484554 1.0000\n O O6 1.0 0.698712 0.829217 0.845143 1.0000\n O O7 1.0 0.700686 0.141643 0.653811 1.0000\n O O8 1.0 0.7014500000000004 0.908458 0.460597 1.0000\n O O9 1.0 0.7036870000000001 0.8636209999999997 0.138883 1.0000\n O O10 1.0 0.705159 0.6086869999999999 0.014231000000000004 1.0000\n O O11 1.0 0.6781980000000001 0.46564199999999994 0.548467 1.0000\n O O12 1.0 0.6027980000000003 0.204405 0.9593520000000001 1.0000\n O O13 1.0 0.599447 0.230201 0.3620710000000001 1.0000\n O O14 1.0 0.529987 0.543466 0.180778 1.0000\n O O15 1.0 0.47001300000000007 0.456534 0.819222 1.0000\n O O16 1.0 0.400553 0.7697989999999997 0.637929 1.0000\n O O17 1.0 0.39720200000000006 0.795595 0.040648 1.0000\n O O18 1.0 0.32180200000000014 0.5343580000000001 0.451533 1.0000\n O O19 1.0 0.294841 0.391313 0.985769 1.0000\n O O20 1.0 0.296313 0.13637899999999997 0.8611170000000001 1.0000\n O O21 1.0 0.29855 0.091542 0.539403 1.0000\n O O22 1.0 0.299314 0.8583569999999997 0.346189 1.0000\n O O23 1.0 0.301288 0.170783 0.154857 1.0000\n O O24 1.0 0.111175 0.7901610000000001 0.515446 1.0000\n O O25 1.0 0.087212 0.921712 0.6851170000000002 1.0000\n O O26 1.0 0.08830900000000004 0.47295 0.133715 1.0000\n O O27 1.0 0.007835 0.6325 0.359026 1.0000\n O O28 1.0 0.002447 0.187213 0.041201 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn8P8O28Hf\n_chemical_formula_sum \"Sn8 P8 O28 Hf1\"\n_cell_length_a 6.986132\n_cell_length_b 7.04389705\n_cell_length_c 13.017652370000002\n_cell_angle_alpha 83.33325966\n_cell_angle_beta 89.96986367\n_cell_angle_gamma 89.99300467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.909975 0.20949899999999996 0.864287 1.0000\n Sn Sn2 1.0 0.745377 0.8210159999999996 0.649567 1.0000\n Sn Sn3 1.0 0.6669540000000002 0.197461 0.138229 1.0000\n Sn Sn4 1.0 0.6605160000000003 0.618719 0.377331 1.0000\n Sn Sn5 1.0 0.339484 0.381281 0.622669 1.0000\n Sn Sn6 1.0 0.3330460000000001 0.802539 0.8617710000000001 1.0000\n Sn Sn7 1.0 0.254623 0.17898399999999998 0.35043300000000005 1.0000\n Sn Sn8 1.0 0.09002500000000004 0.790501 0.13571300000000003 1.0000\n P P1 1.0 0.8326060000000002 0.6969199999999998 0.915457 1.0000\n P P2 1.0 0.8160870000000003 0.299444 0.587881 1.0000\n P P3 1.0 0.7681140000000003 0.09940299999999996 0.40044400000000013 1.0000\n P P4 1.0 0.576381 0.707582 0.09964400000000001 1.0000\n P P5 1.0 0.423619 0.29241799999999996 0.900356 1.0000\n P P6 1.0 0.2318860000000001 0.900597 0.599556 1.0000\n P P7 1.0 0.18391300000000008 0.700556 0.4121190000000002 1.0000\n P P8 1.0 0.167394 0.30307999999999996 0.084543 1.0000\n O O1 1.0 0.9975530000000004 0.8127869999999998 0.958799 1.0000\n O O2 1.0 0.9921650000000003 0.36749999999999994 0.6409740000000002 1.0000\n O O3 1.0 0.9116910000000004 0.5270499999999998 0.8662850000000002 1.0000\n O O4 1.0 0.9127880000000002 0.07828799999999994 0.3148830000000001 1.0000\n O O5 1.0 0.8888250000000003 0.209839 0.484554 1.0000\n O O6 1.0 0.698712 0.829217 0.845143 1.0000\n O O7 1.0 0.700686 0.141643 0.653811 1.0000\n O O8 1.0 0.7014500000000004 0.908458 0.460597 1.0000\n O O9 1.0 0.7036870000000001 0.8636209999999997 0.138883 1.0000\n O O10 1.0 0.705159 0.6086869999999999 0.014231000000000004 1.0000\n O O11 1.0 0.6781980000000001 0.46564199999999994 0.548467 1.0000\n O O12 1.0 0.6027980000000003 0.204405 0.9593520000000001 1.0000\n O O13 1.0 0.599447 0.230201 0.3620710000000001 1.0000\n O O14 1.0 0.529987 0.543466 0.180778 1.0000\n O O15 1.0 0.47001300000000007 0.456534 0.819222 1.0000\n O O16 1.0 0.400553 0.7697989999999997 0.637929 1.0000\n O O17 1.0 0.39720200000000006 0.795595 0.040648 1.0000\n O O18 1.0 0.32180200000000014 0.5343580000000001 0.451533 1.0000\n O O19 1.0 0.294841 0.391313 0.985769 1.0000\n O O20 1.0 0.296313 0.13637899999999997 0.8611170000000001 1.0000\n O O21 1.0 0.29855 0.091542 0.539403 1.0000\n O O22 1.0 0.299314 0.8583569999999997 0.346189 1.0000\n O O23 1.0 0.301288 0.170783 0.154857 1.0000\n O O24 1.0 0.111175 0.7901610000000001 0.515446 1.0000\n O O25 1.0 0.087212 0.921712 0.6851170000000002 1.0000\n O O26 1.0 0.08830900000000004 0.47295 0.133715 1.0000\n O O27 1.0 0.007835 0.6325 0.359026 1.0000\n O O28 1.0 0.002447 0.187213 0.041201 1.0000\n Hf Hf1 1.0 0.6036858480000004 0.8031148759999998 0.601579676 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "921a6cda-1552-4c93-9b2c-a16485270016", "mp_id": "mp-753160", "action_prompt": "Insert a Li atom in the line between atoms at indices 3 and 0, and the inserted atom must be 4.64 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4O4F4\n_chemical_formula_sum \"Bi4 O4 F4\"\n_cell_length_a 3.791646\n_cell_length_b 6.376568\n_cell_length_c 7.388758\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.24999999999999992 0.219849 0.913572 1.0000\n Bi Bi2 1.0 0.75 0.280151 0.413572 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.719849 0.586428 1.0000\n Bi Bi4 1.0 0.75 0.7801509999999998 0.086428 1.0000\n O O1 1.0 0.75 0.137064 0.068262 1.0000\n O O2 1.0 0.24999999999999992 0.362936 0.568262 1.0000\n O O3 1.0 0.75 0.6370639999999999 0.431738 1.0000\n O O4 1.0 0.24999999999999992 0.862936 0.931738 1.0000\n F F1 1.0 0.75 0.042842 0.6607540000000001 1.0000\n F F2 1.0 0.24999999999999992 0.457158 0.160754 1.0000\n F F3 1.0 0.75 0.542842 0.839246 1.0000\n F F4 1.0 0.24999999999999992 0.957158 0.339246 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4O4F4Li\n_chemical_formula_sum \"Bi4 O4 F4 Li1\"\n_cell_length_a 3.791646\n_cell_length_b 6.376568\n_cell_length_c 7.388758\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.24999999999999992 0.219849 0.913572 1.0000\n Bi Bi2 1.0 0.75 0.280151 0.413572 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.719849 0.586428 1.0000\n Bi Bi4 1.0 0.75 0.7801509999999998 0.086428 1.0000\n O O1 1.0 0.75 0.137064 0.068262 1.0000\n O O2 1.0 0.24999999999999992 0.362936 0.568262 1.0000\n O O3 1.0 0.75 0.6370639999999999 0.431738 1.0000\n O O4 1.0 0.24999999999999992 0.862936 0.931738 1.0000\n F F1 1.0 0.75 0.042842 0.6607540000000001 1.0000\n F F2 1.0 0.24999999999999992 0.457158 0.160754 1.0000\n F F3 1.0 0.75 0.542842 0.839246 1.0000\n F F4 1.0 0.24999999999999992 0.957158 0.339246 1.0000\n Li Li1 1.0 0.43349999999999994 0.42547983399999995 0.610010152 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ef2e642-5c01-409e-a227-9536caee4283", "mp_id": "mp-1212060", "action_prompt": "Insert a As atom in the line between atoms at indices 5 and 13, and the inserted atom must be 1.22 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4Pb8F28\n_chemical_formula_sum \"In4 Pb8 F28\"\n_cell_length_a 12.44457357\n_cell_length_b 5.59001845\n_cell_length_c 8.4130136\n_cell_angle_alpha 89.64555741\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.12501932 0.27733542 0.21593499000000008 1.0000\n In In2 1.0 0.87498068 0.7226645799999999 0.78406501 1.0000\n In In3 1.0 0.6250193200000002 0.7226645799999999 0.28406501 1.0000\n In In4 1.0 0.37498068 0.27733542 0.7159349900000003 1.0000\n Pb Pb1 1.0 0.78341833 0.22966265999999996 0.05463262 1.0000\n Pb Pb2 1.0 0.21658167000000006 0.7703373399999999 0.94536738 1.0000\n Pb Pb3 1.0 0.28341833 0.7703373399999999 0.44536738 1.0000\n Pb Pb4 1.0 0.7165816700000001 0.22966265999999996 0.55463262 1.0000\n Pb Pb5 1.0 0.43898913 0.23708656 0.17553772 1.0000\n Pb Pb6 1.0 0.56101087 0.7629134399999998 0.82446228 1.0000\n Pb Pb7 1.0 0.9389891300000002 0.7629134399999998 0.32446228 1.0000\n Pb Pb8 1.0 0.06101087000000002 0.23708656 0.67553772 1.0000\n F F1 1.0 0.07181238 0.6176191699999999 0.12407339000000002 1.0000\n F F2 1.0 0.9281876200000003 0.38238083 0.87592661 1.0000\n F F3 1.0 0.57181238 0.38238083 0.37592661 1.0000\n F F4 1.0 0.42818762 0.6176191699999999 0.62407339 1.0000\n F F5 1.0 0.13577327 0.1827415 0.97326357 1.0000\n F F6 1.0 0.8642267300000002 0.8172584999999999 0.02673643 1.0000\n F F7 1.0 0.63577327 0.8172584999999999 0.5267364300000004 1.0000\n F F8 1.0 0.36422673 0.1827415 0.47326357 1.0000\n F F9 1.0 0.10312034 0.48836025999999993 0.42480048 1.0000\n F F10 1.0 0.8968796600000001 0.51163974 0.57519952 1.0000\n F F11 1.0 0.60312034 0.51163974 0.07519952 1.0000\n F F12 1.0 0.39687966000000013 0.48836025999999993 0.92480048 1.0000\n F F13 1.0 0.54086468 0.19715529999999998 0.71509063 1.0000\n F F14 1.0 0.45913532000000007 0.8028447 0.28490937 1.0000\n F F15 1.0 0.040864680000000014 0.8028447 0.78490937 1.0000\n F F16 1.0 0.9591353200000002 0.19715529999999998 0.21509063 1.0000\n F F17 1.0 0.25516916 0.0122859 0.19694154 1.0000\n F F18 1.0 0.7448308400000001 0.9877140999999999 0.80305846 1.0000\n F F19 1.0 0.75516916 0.9877140999999999 0.30305846 1.0000\n F F20 1.0 0.24483084000000005 0.0122859 0.69694154 1.0000\n F F21 1.0 0.27003131 0.48332879 0.20622284000000007 1.0000\n F F22 1.0 0.72996869 0.51667121 0.7937771600000003 1.0000\n F F23 1.0 0.77003131 0.51667121 0.29377716 1.0000\n F F24 1.0 0.22996869000000003 0.48332879 0.70622284 1.0000\n F F25 1.0 0.10609994000000002 0.015320040000000002 0.40953469 1.0000\n F F26 1.0 0.89390006 0.98467996 0.59046531 1.0000\n F F27 1.0 0.6060999400000001 0.98467996 0.09046531000000002 1.0000\n F F28 1.0 0.39390006 0.015320039999999991 0.9095346900000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4Pb8F28As\n_chemical_formula_sum \"In4 Pb8 F28 As1\"\n_cell_length_a 12.44457357\n_cell_length_b 5.59001845\n_cell_length_c 8.4130136\n_cell_angle_alpha 89.64555741\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.12501932 0.27733542 0.21593499000000008 1.0000\n In In2 1.0 0.87498068 0.7226645799999999 0.78406501 1.0000\n In In3 1.0 0.6250193200000002 0.7226645799999999 0.28406501 1.0000\n In In4 1.0 0.37498068 0.27733542 0.7159349900000003 1.0000\n Pb Pb1 1.0 0.78341833 0.22966265999999996 0.05463262 1.0000\n Pb Pb2 1.0 0.21658167000000006 0.7703373399999999 0.94536738 1.0000\n Pb Pb3 1.0 0.28341833 0.7703373399999999 0.44536738 1.0000\n Pb Pb4 1.0 0.7165816700000001 0.22966265999999996 0.55463262 1.0000\n Pb Pb5 1.0 0.43898913 0.23708656 0.17553772 1.0000\n Pb Pb6 1.0 0.56101087 0.7629134399999998 0.82446228 1.0000\n Pb Pb7 1.0 0.9389891300000002 0.7629134399999998 0.32446228 1.0000\n Pb Pb8 1.0 0.06101087000000002 0.23708656 0.67553772 1.0000\n F F1 1.0 0.07181238 0.6176191699999999 0.12407339000000002 1.0000\n F F2 1.0 0.9281876200000003 0.38238083 0.87592661 1.0000\n F F3 1.0 0.57181238 0.38238083 0.37592661 1.0000\n F F4 1.0 0.42818762 0.6176191699999999 0.62407339 1.0000\n F F5 1.0 0.13577327 0.1827415 0.97326357 1.0000\n F F6 1.0 0.8642267300000002 0.8172584999999999 0.02673643 1.0000\n F F7 1.0 0.63577327 0.8172584999999999 0.5267364300000004 1.0000\n F F8 1.0 0.36422673 0.1827415 0.47326357 1.0000\n F F9 1.0 0.10312034 0.48836025999999993 0.42480048 1.0000\n F F10 1.0 0.8968796600000001 0.51163974 0.57519952 1.0000\n F F11 1.0 0.60312034 0.51163974 0.07519952 1.0000\n F F12 1.0 0.39687966000000013 0.48836025999999993 0.92480048 1.0000\n F F13 1.0 0.54086468 0.19715529999999998 0.71509063 1.0000\n F F14 1.0 0.45913532000000007 0.8028447 0.28490937 1.0000\n F F15 1.0 0.040864680000000014 0.8028447 0.78490937 1.0000\n F F16 1.0 0.9591353200000002 0.19715529999999998 0.21509063 1.0000\n F F17 1.0 0.25516916 0.0122859 0.19694154 1.0000\n F F18 1.0 0.7448308400000001 0.9877140999999999 0.80305846 1.0000\n F F19 1.0 0.75516916 0.9877140999999999 0.30305846 1.0000\n F F20 1.0 0.24483084000000005 0.0122859 0.69694154 1.0000\n F F21 1.0 0.27003131 0.48332879 0.20622284000000007 1.0000\n F F22 1.0 0.72996869 0.51667121 0.7937771600000003 1.0000\n F F23 1.0 0.77003131 0.51667121 0.29377716 1.0000\n F F24 1.0 0.22996869000000003 0.48332879 0.70622284 1.0000\n F F25 1.0 0.10609994000000002 0.015320040000000002 0.40953469 1.0000\n F F26 1.0 0.89390006 0.98467996 0.59046531 1.0000\n F F27 1.0 0.6060999400000001 0.98467996 0.09046531000000002 1.0000\n F F28 1.0 0.39390006 0.015320039999999991 0.9095346900000003 1.0000\n As As1 1.0 0.3112252613500001 0.71873912417 0.93613175759 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36174578-bd55-4a7d-a568-f14ed27381b5", "mp_id": "mp-729907", "action_prompt": "Insert a Fr atom in the line between atoms at indices 74 and 13, and the inserted atom must be 1.09 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiH48C16S8N2O14\n_chemical_formula_sum \"Ni1 H48 C16 S8 N2 O14\"\n_cell_length_a 9.869812\n_cell_length_b 10.48013754\n_cell_length_c 11.416248020000001\n_cell_angle_alpha 116.00684819999996\n_cell_angle_beta 109.69344817\n_cell_angle_gamma 87.24368581000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.627071 0.8032779999999999 0.537989 1.0000\n H H2 1.0 0.372929 0.196722 0.462011 1.0000\n H H3 1.0 0.662764 0.935821 0.48832999999999993 1.0000\n H H4 1.0 0.337236 0.064179 0.51167 1.0000\n H H5 1.0 0.798653 0.822177 0.518392 1.0000\n H H6 1.0 0.20134699999999997 0.177823 0.481608 1.0000\n H H7 1.0 0.6466570000000001 0.13866900000000007 0.8646150000000001 1.0000\n H H8 1.0 0.353343 0.861331 0.135385 1.0000\n H H9 1.0 0.585231 0.1346519999999999 0.695944 1.0000\n H H10 1.0 0.41476900000000005 0.8653479999999999 0.304056 1.0000\n H H11 1.0 0.5408049999999999 0.979882 0.7126699999999999 1.0000\n H H12 1.0 0.4591950000000001 0.020118 0.28733 1.0000\n H H13 1.0 0.763063 0.424567 0.072342 1.0000\n H H14 1.0 0.236937 0.575433 0.927658 1.0000\n H H15 1.0 0.9184879999999999 0.553397 0.134161 1.0000\n H H16 1.0 0.08151200000000004 0.446603 0.8658390000000001 1.0000\n H H17 1.0 0.8655660000000001 0.4059019999999999 0.9628759999999998 1.0000\n H H18 1.0 0.134434 0.594098 0.037124 1.0000\n H H19 1.0 0.030148000000000008 0.348567 0.361199 1.0000\n H H20 1.0 0.969852 0.651433 0.638801 1.0000\n H H21 1.0 0.011658999999999989 0.521771 0.363376 1.0000\n H H22 1.0 0.988341 0.47822899999999996 0.636624 1.0000\n H H23 1.0 0.853161 0.392759 0.290032 1.0000\n H H24 1.0 0.14683899999999986 0.6072409999999999 0.7099679999999999 1.0000\n H H25 1.0 0.265563 0.190285 0.806055 1.0000\n H H26 1.0 0.734437 0.8097150000000001 0.193945 1.0000\n H H27 1.0 0.195357 0.045292 0.63148 1.0000\n H H28 1.0 0.804643 0.9547079999999999 0.36852 1.0000\n H H29 1.0 0.073784 0.15905700000000003 0.703752 1.0000\n H H30 1.0 0.9262160000000002 0.8409430000000001 0.296248 1.0000\n H H31 1.0 0.328833 0.868897 0.883444 1.0000\n H H32 1.0 0.671167 0.131103 0.11655599999999999 1.0000\n H H33 1.0 0.34373799999999993 0.87908 0.7348259999999999 1.0000\n H H34 1.0 0.656262 0.12091999999999999 0.265174 1.0000\n H H35 1.0 0.40196 0.035154 0.902971 1.0000\n H H36 1.0 0.59804 0.964846 0.097029 1.0000\n H H37 1.0 0.650143 0.763708 0.817772 1.0000\n H H38 1.0 0.349857 0.236292 0.18222799999999997 1.0000\n H H39 1.0 0.648541 0.581289 0.70055 1.0000\n H H40 1.0 0.351459 0.418711 0.29945 1.0000\n H H41 1.0 0.478578 0.6546629999999999 0.6994059999999999 1.0000\n H H42 1.0 0.521422 0.345337 0.300594 1.0000\n H H43 1.0 0.3791089999999999 0.4448 0.71202 1.0000\n H H44 1.0 0.620891 0.5552 0.28798 1.0000\n H H45 1.0 0.5463560000000002 0.365934 0.709551 1.0000\n H H46 1.0 0.453644 0.634066 0.29044899999999996 1.0000\n H H47 1.0 0.471372 0.3803659999999998 0.837891 1.0000\n H H48 1.0 0.528628 0.619634 0.162109 1.0000\n C C1 1.0 0.710273 0.877505 0.549264 1.0000\n C C2 1.0 0.289727 0.122495 0.450736 1.0000\n C C3 1.0 0.621595 0.070858 0.753081 1.0000\n C C4 1.0 0.378405 0.929142 0.246919 1.0000\n C C5 1.0 0.8708599999999999 0.44147 0.070228 1.0000\n C C6 1.0 0.12913999999999995 0.55853 0.9297719999999999 1.0000\n C C7 1.0 0.9683900000000001 0.40811299999999995 0.306495 1.0000\n C C8 1.0 0.03160999999999997 0.591887 0.693505 1.0000\n C C9 1.0 0.1735710000000001 0.10993699999999999 0.727443 1.0000\n C C10 1.0 0.826429 0.8900630000000002 0.272557 1.0000\n C C11 1.0 0.32481599999999994 0.938193 0.8333799999999999 1.0000\n C C12 1.0 0.675184 0.061806999999999994 0.16662 1.0000\n C C13 1.0 0.590506 0.656392 0.763454 1.0000\n C C14 1.0 0.409494 0.343608 0.236546 1.0000\n C C15 1.0 0.48471099999999995 0.43003399999999997 0.7748459999999999 1.0000\n C C16 1.0 0.515289 0.569966 0.225154 1.0000\n S S1 1.0 0.7868079999999998 0.005999000000000007 0.728975 1.0000\n S S2 1.0 0.213192 0.994001 0.271025 1.0000\n S S3 1.0 0.988041 0.334943 0.138704 1.0000\n S S4 1.0 0.011958999999999982 0.665057 0.8612959999999998 1.0000\n S S5 1.0 0.1449660000000001 0.989686 0.7928 1.0000\n S S6 1.0 0.8550339999999998 0.01031399999999997 0.2072 1.0000\n S S7 1.0 0.588369 0.6031800000000002 0.89323 1.0000\n S S8 1.0 0.411631 0.39682 0.10677000000000002 1.0000\n N N1 1.0 0.7800739999999999 0.262311 0.583731 1.0000\n N N2 1.0 0.21992599999999995 0.737689 0.41626899999999994 1.0000\n O O1 1.0 0.832971 0.9132209999999998 0.805323 1.0000\n O O2 1.0 0.167029 0.086779 0.194677 1.0000\n O O3 1.0 0.90064 0.186012 0.057328 1.0000\n O O4 1.0 0.09935999999999998 0.813988 0.942672 1.0000\n O O5 1.0 0.12903399999999995 0.08686899999999993 0.9330339999999999 1.0000\n O O6 1.0 0.8709659999999999 0.913131 0.066966 1.0000\n O O7 1.0 0.4912210000000001 0.695443 0.966804 1.0000\n O O8 1.0 0.508779 0.304557 0.033196 1.0000\n O O9 1.0 0.654595 0.19060499999999997 0.513037 1.0000\n O O10 1.0 0.345405 0.809395 0.486963 1.0000\n O O11 1.0 0.8778960000000001 0.23590099999999997 0.529967 1.0000\n O O12 1.0 0.12210399999999998 0.764099 0.4700329999999999 1.0000\n O O13 1.0 0.806049 0.358818 0.706688 1.0000\n O O14 1.0 0.193951 0.641182 0.293312 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiH48C16S8N2O14Fr\n_chemical_formula_sum \"Ni1 H48 C16 S8 N2 O14 Fr1\"\n_cell_length_a 9.869812\n_cell_length_b 10.48013754\n_cell_length_c 11.416248020000001\n_cell_angle_alpha 116.00684819999996\n_cell_angle_beta 109.69344817\n_cell_angle_gamma 87.24368581000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.627071 0.8032779999999999 0.537989 1.0000\n H H2 1.0 0.372929 0.196722 0.462011 1.0000\n H H3 1.0 0.662764 0.935821 0.48832999999999993 1.0000\n H H4 1.0 0.337236 0.064179 0.51167 1.0000\n H H5 1.0 0.798653 0.822177 0.518392 1.0000\n H H6 1.0 0.20134699999999997 0.177823 0.481608 1.0000\n H H7 1.0 0.6466570000000001 0.13866900000000007 0.8646150000000001 1.0000\n H H8 1.0 0.353343 0.861331 0.135385 1.0000\n H H9 1.0 0.585231 0.1346519999999999 0.695944 1.0000\n H H10 1.0 0.41476900000000005 0.8653479999999999 0.304056 1.0000\n H H11 1.0 0.5408049999999999 0.979882 0.7126699999999999 1.0000\n H H12 1.0 0.4591950000000001 0.020118 0.28733 1.0000\n H H13 1.0 0.763063 0.424567 0.072342 1.0000\n H H14 1.0 0.236937 0.575433 0.927658 1.0000\n H H15 1.0 0.9184879999999999 0.553397 0.134161 1.0000\n H H16 1.0 0.08151200000000004 0.446603 0.8658390000000001 1.0000\n H H17 1.0 0.8655660000000001 0.4059019999999999 0.9628759999999998 1.0000\n H H18 1.0 0.134434 0.594098 0.037124 1.0000\n H H19 1.0 0.030148000000000008 0.348567 0.361199 1.0000\n H H20 1.0 0.969852 0.651433 0.638801 1.0000\n H H21 1.0 0.011658999999999989 0.521771 0.363376 1.0000\n H H22 1.0 0.988341 0.47822899999999996 0.636624 1.0000\n H H23 1.0 0.853161 0.392759 0.290032 1.0000\n H H24 1.0 0.14683899999999986 0.6072409999999999 0.7099679999999999 1.0000\n H H25 1.0 0.265563 0.190285 0.806055 1.0000\n H H26 1.0 0.734437 0.8097150000000001 0.193945 1.0000\n H H27 1.0 0.195357 0.045292 0.63148 1.0000\n H H28 1.0 0.804643 0.9547079999999999 0.36852 1.0000\n H H29 1.0 0.073784 0.15905700000000003 0.703752 1.0000\n H H30 1.0 0.9262160000000002 0.8409430000000001 0.296248 1.0000\n H H31 1.0 0.328833 0.868897 0.883444 1.0000\n H H32 1.0 0.671167 0.131103 0.11655599999999999 1.0000\n H H33 1.0 0.34373799999999993 0.87908 0.7348259999999999 1.0000\n H H34 1.0 0.656262 0.12091999999999999 0.265174 1.0000\n H H35 1.0 0.40196 0.035154 0.902971 1.0000\n H H36 1.0 0.59804 0.964846 0.097029 1.0000\n H H37 1.0 0.650143 0.763708 0.817772 1.0000\n H H38 1.0 0.349857 0.236292 0.18222799999999997 1.0000\n H H39 1.0 0.648541 0.581289 0.70055 1.0000\n H H40 1.0 0.351459 0.418711 0.29945 1.0000\n H H41 1.0 0.478578 0.6546629999999999 0.6994059999999999 1.0000\n H H42 1.0 0.521422 0.345337 0.300594 1.0000\n H H43 1.0 0.3791089999999999 0.4448 0.71202 1.0000\n H H44 1.0 0.620891 0.5552 0.28798 1.0000\n H H45 1.0 0.5463560000000002 0.365934 0.709551 1.0000\n H H46 1.0 0.453644 0.634066 0.29044899999999996 1.0000\n H H47 1.0 0.471372 0.3803659999999998 0.837891 1.0000\n H H48 1.0 0.528628 0.619634 0.162109 1.0000\n C C1 1.0 0.710273 0.877505 0.549264 1.0000\n C C2 1.0 0.289727 0.122495 0.450736 1.0000\n C C3 1.0 0.621595 0.070858 0.753081 1.0000\n C C4 1.0 0.378405 0.929142 0.246919 1.0000\n C C5 1.0 0.8708599999999999 0.44147 0.070228 1.0000\n C C6 1.0 0.12913999999999995 0.55853 0.9297719999999999 1.0000\n C C7 1.0 0.9683900000000001 0.40811299999999995 0.306495 1.0000\n C C8 1.0 0.03160999999999997 0.591887 0.693505 1.0000\n C C9 1.0 0.1735710000000001 0.10993699999999999 0.727443 1.0000\n C C10 1.0 0.826429 0.8900630000000002 0.272557 1.0000\n C C11 1.0 0.32481599999999994 0.938193 0.8333799999999999 1.0000\n C C12 1.0 0.675184 0.061806999999999994 0.16662 1.0000\n C C13 1.0 0.590506 0.656392 0.763454 1.0000\n C C14 1.0 0.409494 0.343608 0.236546 1.0000\n C C15 1.0 0.48471099999999995 0.43003399999999997 0.7748459999999999 1.0000\n C C16 1.0 0.515289 0.569966 0.225154 1.0000\n S S1 1.0 0.7868079999999998 0.005999000000000007 0.728975 1.0000\n S S2 1.0 0.213192 0.994001 0.271025 1.0000\n S S3 1.0 0.988041 0.334943 0.138704 1.0000\n S S4 1.0 0.011958999999999982 0.665057 0.8612959999999998 1.0000\n S S5 1.0 0.1449660000000001 0.989686 0.7928 1.0000\n S S6 1.0 0.8550339999999998 0.01031399999999997 0.2072 1.0000\n S S7 1.0 0.588369 0.6031800000000002 0.89323 1.0000\n S S8 1.0 0.411631 0.39682 0.10677000000000002 1.0000\n N N1 1.0 0.7800739999999999 0.262311 0.583731 1.0000\n N N2 1.0 0.21992599999999995 0.737689 0.41626899999999994 1.0000\n O O1 1.0 0.832971 0.9132209999999998 0.805323 1.0000\n O O2 1.0 0.167029 0.086779 0.194677 1.0000\n O O3 1.0 0.90064 0.186012 0.057328 1.0000\n O O4 1.0 0.09935999999999998 0.813988 0.942672 1.0000\n O O5 1.0 0.12903399999999995 0.08686899999999993 0.9330339999999999 1.0000\n O O6 1.0 0.8709659999999999 0.913131 0.066966 1.0000\n O O7 1.0 0.4912210000000001 0.695443 0.966804 1.0000\n O O8 1.0 0.508779 0.304557 0.033196 1.0000\n O O9 1.0 0.654595 0.19060499999999997 0.513037 1.0000\n O O10 1.0 0.345405 0.809395 0.486963 1.0000\n O O11 1.0 0.8778960000000001 0.23590099999999997 0.529967 1.0000\n O O12 1.0 0.12210399999999998 0.764099 0.4700329999999999 1.0000\n O O13 1.0 0.806049 0.358818 0.706688 1.0000\n O O14 1.0 0.193951 0.641182 0.293312 1.0000\n Fr Fr1 1.0 0.299224002 0.691973188 0.36605565799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf962f98-3688-4053-96c1-b6bf245ceeeb", "mp_id": "mp-1208177", "action_prompt": "Insert a Ag atom in the line between atoms at indices 3 and 5, and the inserted atom must be 0.49 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Co2\n_chemical_formula_sum \"U8 Co2\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Co2Ag\n_chemical_formula_sum \"U8 Co2 Ag1\"\n_cell_length_a 6.73577333\n_cell_length_b 6.73577333\n_cell_length_c 6.73577333\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.600794 0.6007939999999999 0.6007940000000002 1.0000\n U U2 1.0 0.19761700000000007 0.6007939999999999 0.6007940000000002 1.0000\n U U3 1.0 0.600794 0.19761699999999996 0.6007940000000002 1.0000\n U U4 1.0 0.5523830000000001 0.14920599999999998 0.14920600000000003 1.0000\n U U5 1.0 0.14920600000000003 0.14920599999999998 0.14920600000000003 1.0000\n U U6 1.0 0.600794 0.600794 0.19761700000000001 1.0000\n U U7 1.0 0.14920599999999998 0.552383 0.14920600000000003 1.0000\n U U8 1.0 0.14920600000000003 0.14920599999999998 0.552383 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Ag Ag1 1.0 0.559305773 0.21378308399999998 0.15612877300000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21948d76-9335-4027-b672-192d9d16033c", "mp_id": "mp-1213447", "action_prompt": "Insert a Mc atom in the line between atoms at indices 2 and 25, and the inserted atom must be 5.62 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KBaNaCaTi4Fe8Si8O38F2\n_chemical_formula_sum \"K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\"\n_cell_length_a 5.40697631\n_cell_length_b 7.10473773\n_cell_length_c 20.84814459\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.25512916\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti1 1.0 0.47705789000000004 0.49999999999999994 0.41005462 1.0000\n Ti Ti2 1.0 0.52294211 0.49999999999999994 0.58994538 1.0000\n Ti Ti3 1.0 0.021659160000000014 0.0 0.08896574 1.0000\n Ti Ti4 1.0 0.9783408400000001 0.0 0.91103426 1.0000\n Fe Fe1 1.0 0.7209322500000002 0.0 0.2497385 1.0000\n Fe Fe2 1.0 0.27906775000000006 0.0 0.7502615 1.0000\n Fe Fe3 1.0 0.26606063 0.26068314 0.26226913 1.0000\n Fe Fe4 1.0 0.73393937 0.7393168599999997 0.73773087 1.0000\n Fe Fe5 1.0 0.73393937 0.26068314 0.73773087 1.0000\n Fe Fe6 1.0 0.26606063 0.7393168599999997 0.26226913 1.0000\n Fe Fe7 1.0 0.2468238900000001 0.49999999999999994 0.7477483900000002 1.0000\n Fe Fe8 1.0 0.7531761100000001 0.49999999999999994 0.25225161 1.0000\n Si Si1 1.0 0.5390126300000001 0.27472961 0.12471256 1.0000\n Si Si2 1.0 0.46098737 0.7252703899999998 0.8752874400000002 1.0000\n Si Si3 1.0 0.46098737 0.27472961 0.8752874400000002 1.0000\n Si Si4 1.0 0.5390126300000001 0.7252703899999998 0.12471256 1.0000\n Si Si5 1.0 0.042674960000000046 0.21832697 0.61916969 1.0000\n Si Si6 1.0 0.9573250400000002 0.7816730299999998 0.38083031 1.0000\n Si Si7 1.0 0.9573250400000002 0.21832697 0.38083031 1.0000\n Si Si8 1.0 0.042674960000000046 0.7816730299999998 0.61916969 1.0000\n O O1 1.0 0.58227528 0.24572296 0.20394383000000002 1.0000\n O O2 1.0 0.41772472 0.75427704 0.79605617 1.0000\n O O3 1.0 0.41772472 0.24572296 0.79605617 1.0000\n O O4 1.0 0.58227528 0.75427704 0.20394383000000002 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.27462307 0.30265354 0.58515099 1.0000\n O O7 1.0 0.7253769300000001 0.69734646 0.41484901 1.0000\n O O8 1.0 0.7253769300000001 0.30265354 0.41484901 1.0000\n O O9 1.0 0.27462307 0.69734646 0.58515099 1.0000\n O O10 1.0 0.0 0.0 0.0 1.0000\n O O11 1.0 0.4195752700000001 0.0 0.2852687 1.0000\n O O12 1.0 0.5804247300000002 0.0 0.7147313 1.0000\n O O13 1.0 0.53909992 0.49999999999999994 0.11658259 1.0000\n O O14 1.0 0.46090008 0.49999999999999994 0.88341741 1.0000\n O O15 1.0 0.07816173000000004 0.20794915 0.6984969600000001 1.0000\n O O16 1.0 0.9218382700000001 0.79205085 0.30150304 1.0000\n O O17 1.0 0.9218382700000001 0.20794915 0.30150304 1.0000\n O O18 1.0 0.07816173000000004 0.79205085 0.6984969600000001 1.0000\n O O19 1.0 0.49799444000000004 0.49999999999999994 0.30931512 1.0000\n O O20 1.0 0.5020055600000001 0.49999999999999994 0.69068488 1.0000\n O O21 1.0 0.08313856 0.49999999999999994 0.23067269000000004 1.0000\n O O22 1.0 0.91686144 0.49999999999999994 0.76932731 1.0000\n O O23 1.0 0.2798463500000001 0.18723161 0.09388404 1.0000\n O O24 1.0 0.7201536500000001 0.81276839 0.90611596 1.0000\n O O25 1.0 0.7201536500000001 0.18723161 0.90611596 1.0000\n O O26 1.0 0.2798463500000001 0.81276839 0.09388404 1.0000\n O O27 1.0 0.97811671 0.0 0.40950794 1.0000\n O O28 1.0 0.021883290000000003 0.0 0.59049206 1.0000\n O O29 1.0 0.21916991 0.31027895999999994 0.40484822000000004 1.0000\n O O30 1.0 0.78083009 0.6897210399999997 0.59515178 1.0000\n O O31 1.0 0.78083009 0.31027895999999994 0.59515178 1.0000\n O O32 1.0 0.21916991 0.6897210399999997 0.40484822000000004 1.0000\n O O33 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O34 1.0 0.76014533 0.1874481 0.0855659 1.0000\n O O35 1.0 0.23985467000000002 0.8125518999999999 0.9144341 1.0000\n O O36 1.0 0.23985467000000002 0.1874481 0.9144341 1.0000\n O O37 1.0 0.76014533 0.8125518999999999 0.0855659 1.0000\n O O38 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.0033151500000000033 0.0 0.19020158 1.0000\n F F2 1.0 0.9966848500000001 0.0 0.80979842 1.0000\n", "output": "data_image0\n_chemical_formula_structural KBaNaCaTi4Fe8Si8O38F2Mc\n_chemical_formula_sum \"K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2 Mc1\"\n_cell_length_a 5.40697631\n_cell_length_b 7.10473773\n_cell_length_c 20.84814459\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.25512916\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ca Ca1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti1 1.0 0.47705789000000004 0.49999999999999994 0.41005462 1.0000\n Ti Ti2 1.0 0.52294211 0.49999999999999994 0.58994538 1.0000\n Ti Ti3 1.0 0.021659160000000014 0.0 0.08896574 1.0000\n Ti Ti4 1.0 0.9783408400000001 0.0 0.91103426 1.0000\n Fe Fe1 1.0 0.7209322500000002 0.0 0.2497385 1.0000\n Fe Fe2 1.0 0.27906775000000006 0.0 0.7502615 1.0000\n Fe Fe3 1.0 0.26606063 0.26068314 0.26226913 1.0000\n Fe Fe4 1.0 0.73393937 0.7393168599999997 0.73773087 1.0000\n Fe Fe5 1.0 0.73393937 0.26068314 0.73773087 1.0000\n Fe Fe6 1.0 0.26606063 0.7393168599999997 0.26226913 1.0000\n Fe Fe7 1.0 0.2468238900000001 0.49999999999999994 0.7477483900000002 1.0000\n Fe Fe8 1.0 0.7531761100000001 0.49999999999999994 0.25225161 1.0000\n Si Si1 1.0 0.5390126300000001 0.27472961 0.12471256 1.0000\n Si Si2 1.0 0.46098737 0.7252703899999998 0.8752874400000002 1.0000\n Si Si3 1.0 0.46098737 0.27472961 0.8752874400000002 1.0000\n Si Si4 1.0 0.5390126300000001 0.7252703899999998 0.12471256 1.0000\n Si Si5 1.0 0.042674960000000046 0.21832697 0.61916969 1.0000\n Si Si6 1.0 0.9573250400000002 0.7816730299999998 0.38083031 1.0000\n Si Si7 1.0 0.9573250400000002 0.21832697 0.38083031 1.0000\n Si Si8 1.0 0.042674960000000046 0.7816730299999998 0.61916969 1.0000\n O O1 1.0 0.58227528 0.24572296 0.20394383000000002 1.0000\n O O2 1.0 0.41772472 0.75427704 0.79605617 1.0000\n O O3 1.0 0.41772472 0.24572296 0.79605617 1.0000\n O O4 1.0 0.58227528 0.75427704 0.20394383000000002 1.0000\n O O5 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O6 1.0 0.27462307 0.30265354 0.58515099 1.0000\n O O7 1.0 0.7253769300000001 0.69734646 0.41484901 1.0000\n O O8 1.0 0.7253769300000001 0.30265354 0.41484901 1.0000\n O O9 1.0 0.27462307 0.69734646 0.58515099 1.0000\n O O10 1.0 0.0 0.0 0.0 1.0000\n O O11 1.0 0.4195752700000001 0.0 0.2852687 1.0000\n O O12 1.0 0.5804247300000002 0.0 0.7147313 1.0000\n O O13 1.0 0.53909992 0.49999999999999994 0.11658259 1.0000\n O O14 1.0 0.46090008 0.49999999999999994 0.88341741 1.0000\n O O15 1.0 0.07816173000000004 0.20794915 0.6984969600000001 1.0000\n O O16 1.0 0.9218382700000001 0.79205085 0.30150304 1.0000\n O O17 1.0 0.9218382700000001 0.20794915 0.30150304 1.0000\n O O18 1.0 0.07816173000000004 0.79205085 0.6984969600000001 1.0000\n O O19 1.0 0.49799444000000004 0.49999999999999994 0.30931512 1.0000\n O O20 1.0 0.5020055600000001 0.49999999999999994 0.69068488 1.0000\n O O21 1.0 0.08313856 0.49999999999999994 0.23067269000000004 1.0000\n O O22 1.0 0.91686144 0.49999999999999994 0.76932731 1.0000\n O O23 1.0 0.2798463500000001 0.18723161 0.09388404 1.0000\n O O24 1.0 0.7201536500000001 0.81276839 0.90611596 1.0000\n O O25 1.0 0.7201536500000001 0.18723161 0.90611596 1.0000\n O O26 1.0 0.2798463500000001 0.81276839 0.09388404 1.0000\n O O27 1.0 0.97811671 0.0 0.40950794 1.0000\n O O28 1.0 0.021883290000000003 0.0 0.59049206 1.0000\n O O29 1.0 0.21916991 0.31027895999999994 0.40484822000000004 1.0000\n O O30 1.0 0.78083009 0.6897210399999997 0.59515178 1.0000\n O O31 1.0 0.78083009 0.31027895999999994 0.59515178 1.0000\n O O32 1.0 0.21916991 0.6897210399999997 0.40484822000000004 1.0000\n O O33 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O34 1.0 0.76014533 0.1874481 0.0855659 1.0000\n O O35 1.0 0.23985467000000002 0.8125518999999999 0.9144341 1.0000\n O O36 1.0 0.23985467000000002 0.1874481 0.9144341 1.0000\n O O37 1.0 0.76014533 0.8125518999999999 0.0855659 1.0000\n O O38 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F1 1.0 0.0033151500000000033 0.0 0.19020158 1.0000\n F F2 1.0 0.9966848500000001 0.0 0.80979842 1.0000\n Mc Mc1 1.0 0.35255966368 0.71460982176 0.7498714074799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79904567-ee93-4437-96e6-395289353db1", "mp_id": "mp-1173638", "action_prompt": "Insert a Te atom in the line between atoms at indices 17 and 4, and the inserted atom must be 2.04 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr10CuRu4O20\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr10CuRu4O20Te\n_chemical_formula_sum \"Sr10 Cu1 Ru4 O20 Te1\"\n_cell_length_a 8.88667462\n_cell_length_b 8.886674619999999\n_cell_length_c 8.88667462\n_cell_angle_alpha 121.33064908000001\n_cell_angle_beta 121.33064908000001\n_cell_angle_gamma 87.7102969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.757098 0.14652000000000004 0.19534200000000002 1.0000\n Sr Sr2 1.0 0.351136 0.351136 0.0 1.0000\n Sr Sr3 1.0 0.9511779999999999 0.5617550000000001 0.8046580000000002 1.0000\n Sr Sr4 1.0 0.561755 0.757098 0.610577 1.0000\n Sr Sr5 1.0 0.14652000000000004 0.9511780000000001 0.3894230000000001 1.0000\n Sr Sr6 1.0 0.6488639999999997 0.648864 0.0 1.0000\n Sr Sr7 1.0 0.242902 0.8534800000000001 0.8046580000000002 1.0000\n Sr Sr8 1.0 0.85348 0.04882199999999998 0.610577 1.0000\n Sr Sr9 1.0 0.438245 0.24290200000000003 0.3894230000000001 1.0000\n Sr Sr10 1.0 0.048822000000000004 0.438245 0.19534200000000002 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Ru Ru1 1.0 0.5961450000000003 0.19979400000000017 0.7959390000000002 1.0000\n Ru Ru2 1.0 0.19979400000000003 0.4038550000000001 0.6036480000000001 1.0000\n Ru Ru3 1.0 0.8002060000000001 0.596145 0.39635200000000004 1.0000\n Ru Ru4 1.0 0.403855 0.800206 0.20406100000000008 1.0000\n O O1 1.0 0.562642 0.9617960000000001 0.20009500000000002 1.0000\n O O2 1.0 0.162269 0.162269 0.0 1.0000\n O O3 1.0 0.7617009999999996 0.362547 0.799905 1.0000\n O O4 1.0 0.36254699999999984 0.562642 0.600846 1.0000\n O O5 1.0 0.961796 0.761701 0.399154 1.0000\n O O6 1.0 0.837731 0.837731 0.0 1.0000\n O O7 1.0 0.437358 0.038204 0.799905 1.0000\n O O8 1.0 0.038204000000000016 0.23829900000000004 0.600846 1.0000\n O O9 1.0 0.637453 0.437358 0.399154 1.0000\n O O10 1.0 0.238299 0.6374530000000002 0.20009500000000002 1.0000\n O O11 1.0 0.6953429999999999 0.395924 0.091267 1.0000\n O O12 1.0 0.30465699999999996 0.604076 0.908733 1.0000\n O O13 1.0 0.8962590000000002 0.792435 0.6886940000000001 1.0000\n O O14 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.10374099999999996 0.207565 0.311306 1.0000\n O O16 1.0 2.4986242258190305e-17 0.4999999999999999 0.49999999999999994 1.0000\n O O17 1.0 0.6040759999999997 0.695343 0.2994200000000001 1.0000\n O O18 1.0 0.20756500000000003 0.896259 0.10382400000000001 1.0000\n O O19 1.0 0.7924349999999999 0.10374099999999999 0.896176 1.0000\n O O20 1.0 0.39592400000000005 0.30465700000000007 0.7005800000000001 1.0000\n Te Te1 1.0 0.6091361119999998 0.508527488 0.698105464 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e50c2d0b-57d7-45f8-a428-9439ffd7e02f", "mp_id": "mp-1192446", "action_prompt": "Insert a Mn atom in the line between atoms at indices 9 and 27, and the inserted atom must be 0.87 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4Se2N4O18\n_chemical_formula_sum \"Pb4 Se2 N4 O18\"\n_cell_length_a 5.48916173\n_cell_length_b 7.2929014\n_cell_length_c 10.31421434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.49999999999999994 0.89146973 0.1549975 1.0000\n Pb Pb2 1.0 0.0 0.39146973 0.8450024999999999 1.0000\n Pb Pb3 1.0 0.49999999999999994 0.07165928 0.52286096 1.0000\n Pb Pb4 1.0 0.0 0.57165928 0.47713904 1.0000\n Se Se1 1.0 0.49999999999999994 0.63648902 0.68046841 1.0000\n Se Se2 1.0 0.0 0.13648902 0.31953159 1.0000\n N N1 1.0 0.49999999999999994 0.26395904 0.9994917299999999 1.0000\n N N2 1.0 0.0 0.7639590399999999 0.00050827 1.0000\n N N3 1.0 0.0 0.00841917 0.71866222 1.0000\n N N4 1.0 0.49999999999999994 0.50841917 0.28133778 1.0000\n O O1 1.0 0.49999999999999994 0.74190634 0.53232895 1.0000\n O O2 1.0 0.0 0.24190634 0.46767105 1.0000\n O O3 1.0 0.25810845 0.48966561 0.65826137 1.0000\n O O4 1.0 0.74189155 0.48966561 0.65826137 1.0000\n O O5 1.0 0.24189155 0.98966561 0.34173863 1.0000\n O O6 1.0 0.7581084500000002 0.98966561 0.34173863 1.0000\n O O7 1.0 0.49999999999999994 0.37369101999999993 0.9052834699999999 1.0000\n O O8 1.0 0.0 0.87369102 0.09471653 1.0000\n O O9 1.0 0.30079744 0.20793209999999998 0.04610803 1.0000\n O O10 1.0 0.69920256 0.20793209999999998 0.04610803 1.0000\n O O11 1.0 0.19920256 0.7079321 0.95389197 1.0000\n O O12 1.0 0.80079744 0.7079321 0.95389197 1.0000\n O O13 1.0 0.49999999999999994 0.36775544 0.35006843 1.0000\n O O14 1.0 0.0 0.86775544 0.64993157 1.0000\n O O15 1.0 0.19896413 0.08175277 0.75305919 1.0000\n O O16 1.0 0.80103587 0.08175277 0.75305919 1.0000\n O O17 1.0 0.30103587 0.58175277 0.24694080999999998 1.0000\n O O18 1.0 0.69896413 0.58175277 0.24694080999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4Se2N4O18Mn\n_chemical_formula_sum \"Pb4 Se2 N4 O18 Mn1\"\n_cell_length_a 5.48916173\n_cell_length_b 7.2929014\n_cell_length_c 10.31421434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.49999999999999994 0.89146973 0.1549975 1.0000\n Pb Pb2 1.0 0.0 0.39146973 0.8450024999999999 1.0000\n Pb Pb3 1.0 0.49999999999999994 0.07165928 0.52286096 1.0000\n Pb Pb4 1.0 0.0 0.57165928 0.47713904 1.0000\n Se Se1 1.0 0.49999999999999994 0.63648902 0.68046841 1.0000\n Se Se2 1.0 0.0 0.13648902 0.31953159 1.0000\n N N1 1.0 0.49999999999999994 0.26395904 0.9994917299999999 1.0000\n N N2 1.0 0.0 0.7639590399999999 0.00050827 1.0000\n N N3 1.0 0.0 0.00841917 0.71866222 1.0000\n N N4 1.0 0.49999999999999994 0.50841917 0.28133778 1.0000\n O O1 1.0 0.49999999999999994 0.74190634 0.53232895 1.0000\n O O2 1.0 0.0 0.24190634 0.46767105 1.0000\n O O3 1.0 0.25810845 0.48966561 0.65826137 1.0000\n O O4 1.0 0.74189155 0.48966561 0.65826137 1.0000\n O O5 1.0 0.24189155 0.98966561 0.34173863 1.0000\n O O6 1.0 0.7581084500000002 0.98966561 0.34173863 1.0000\n O O7 1.0 0.49999999999999994 0.37369101999999993 0.9052834699999999 1.0000\n O O8 1.0 0.0 0.87369102 0.09471653 1.0000\n O O9 1.0 0.30079744 0.20793209999999998 0.04610803 1.0000\n O O10 1.0 0.69920256 0.20793209999999998 0.04610803 1.0000\n O O11 1.0 0.19920256 0.7079321 0.95389197 1.0000\n O O12 1.0 0.80079744 0.7079321 0.95389197 1.0000\n O O13 1.0 0.49999999999999994 0.36775544 0.35006843 1.0000\n O O14 1.0 0.0 0.86775544 0.64993157 1.0000\n O O15 1.0 0.19896413 0.08175277 0.75305919 1.0000\n O O16 1.0 0.80103587 0.08175277 0.75305919 1.0000\n O O17 1.0 0.30103587 0.58175277 0.24694080999999998 1.0000\n O O18 1.0 0.69896413 0.58175277 0.24694080999999998 1.0000\n Mn Mn1 1.0 0.63589250079 0.5585060188000001 0.25784464948999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fb12b4c-d52f-446a-bc3c-06c1971a5769", "mp_id": "mp-1200874", "action_prompt": "Insert a Am atom in the line between atoms at indices 18 and 17, and the inserted atom must be 2.50 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce16Mg8Ni16\n_chemical_formula_sum \"Ce16 Mg8 Ni16\"\n_cell_length_a 7.569322\n_cell_length_b 10.421412\n_cell_length_c 10.424190230000002\n_cell_angle_alpha 87.24409627999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.66589 0.16815899999999998 0.672255 1.0000\n Ce Ce2 1.0 0.16589 0.831841 0.8277450000000001 1.0000\n Ce Ce3 1.0 0.33411 0.831841 0.327745 1.0000\n Ce Ce4 1.0 0.83411 0.168159 0.172255 1.0000\n Ce Ce5 1.0 0.670978 0.415906 0.417899 1.0000\n Ce Ce6 1.0 0.170978 0.584094 0.082101 1.0000\n Ce Ce7 1.0 0.329022 0.584094 0.582101 1.0000\n Ce Ce8 1.0 0.829022 0.415906 0.917899 1.0000\n Ce Ce9 1.0 0.16864900000000005 0.08496099999999995 0.5868600000000002 1.0000\n Ce Ce10 1.0 0.668649 0.915039 0.91314 1.0000\n Ce Ce11 1.0 0.8313510000000003 0.915039 0.4131400000000001 1.0000\n Ce Ce12 1.0 0.331351 0.084961 0.08686000000000003 1.0000\n Ce Ce13 1.0 0.33274 0.332764 0.836551 1.0000\n Ce Ce14 1.0 0.8327400000000004 0.667236 0.663449 1.0000\n Ce Ce15 1.0 0.66726 0.667236 0.16344900000000004 1.0000\n Ce Ce16 1.0 0.16726 0.332764 0.33655100000000004 1.0000\n Mg Mg1 1.0 0.500617 0.122941 0.379434 1.0000\n Mg Mg2 1.0 0.000617 0.877059 0.120566 1.0000\n Mg Mg3 1.0 0.4993830000000002 0.877059 0.6205660000000001 1.0000\n Mg Mg4 1.0 0.999383 0.122941 0.8794340000000002 1.0000\n Mg Mg5 1.0 0.500493 0.374114 0.128761 1.0000\n Mg Mg6 1.0 0.000493 0.625886 0.371239 1.0000\n Mg Mg7 1.0 0.499507 0.625886 0.871239 1.0000\n Mg Mg8 1.0 0.999507 0.37411400000000006 0.6287610000000001 1.0000\n Ni Ni1 1.0 0.87246 0.18857200000000002 0.449723 1.0000\n Ni Ni2 1.0 0.37246 0.8114279999999999 0.05027700000000001 1.0000\n Ni Ni3 1.0 0.12754 0.8114279999999999 0.550277 1.0000\n Ni Ni4 1.0 0.62754 0.188572 0.9497230000000001 1.0000\n Ni Ni5 1.0 0.625904 0.687037 0.438671 1.0000\n Ni Ni6 1.0 0.125904 0.312963 0.061329 1.0000\n Ni Ni7 1.0 0.374096 0.312963 0.561329 1.0000\n Ni Ni8 1.0 0.8740960000000002 0.687037 0.938671 1.0000\n Ni Ni9 1.0 0.630408 0.942395 0.184797 1.0000\n Ni Ni10 1.0 0.130408 0.057605 0.315203 1.0000\n Ni Ni11 1.0 0.369592 0.057604999999999996 0.8152030000000001 1.0000\n Ni Ni12 1.0 0.869592 0.942395 0.6847970000000001 1.0000\n Ni Ni13 1.0 0.870276 0.44338000000000005 0.18946700000000002 1.0000\n Ni Ni14 1.0 0.370276 0.55662 0.310533 1.0000\n Ni Ni15 1.0 0.129724 0.55662 0.810533 1.0000\n Ni Ni16 1.0 0.629724 0.44338000000000005 0.6894670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce16Mg8Ni16Am\n_chemical_formula_sum \"Ce16 Mg8 Ni16 Am1\"\n_cell_length_a 7.569322\n_cell_length_b 10.421412\n_cell_length_c 10.424190230000002\n_cell_angle_alpha 87.24409627999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.66589 0.16815899999999998 0.672255 1.0000\n Ce Ce2 1.0 0.16589 0.831841 0.8277450000000001 1.0000\n Ce Ce3 1.0 0.33411 0.831841 0.327745 1.0000\n Ce Ce4 1.0 0.83411 0.168159 0.172255 1.0000\n Ce Ce5 1.0 0.670978 0.415906 0.417899 1.0000\n Ce Ce6 1.0 0.170978 0.584094 0.082101 1.0000\n Ce Ce7 1.0 0.329022 0.584094 0.582101 1.0000\n Ce Ce8 1.0 0.829022 0.415906 0.917899 1.0000\n Ce Ce9 1.0 0.16864900000000005 0.08496099999999995 0.5868600000000002 1.0000\n Ce Ce10 1.0 0.668649 0.915039 0.91314 1.0000\n Ce Ce11 1.0 0.8313510000000003 0.915039 0.4131400000000001 1.0000\n Ce Ce12 1.0 0.331351 0.084961 0.08686000000000003 1.0000\n Ce Ce13 1.0 0.33274 0.332764 0.836551 1.0000\n Ce Ce14 1.0 0.8327400000000004 0.667236 0.663449 1.0000\n Ce Ce15 1.0 0.66726 0.667236 0.16344900000000004 1.0000\n Ce Ce16 1.0 0.16726 0.332764 0.33655100000000004 1.0000\n Mg Mg1 1.0 0.500617 0.122941 0.379434 1.0000\n Mg Mg2 1.0 0.000617 0.877059 0.120566 1.0000\n Mg Mg3 1.0 0.4993830000000002 0.877059 0.6205660000000001 1.0000\n Mg Mg4 1.0 0.999383 0.122941 0.8794340000000002 1.0000\n Mg Mg5 1.0 0.500493 0.374114 0.128761 1.0000\n Mg Mg6 1.0 0.000493 0.625886 0.371239 1.0000\n Mg Mg7 1.0 0.499507 0.625886 0.871239 1.0000\n Mg Mg8 1.0 0.999507 0.37411400000000006 0.6287610000000001 1.0000\n Ni Ni1 1.0 0.87246 0.18857200000000002 0.449723 1.0000\n Ni Ni2 1.0 0.37246 0.8114279999999999 0.05027700000000001 1.0000\n Ni Ni3 1.0 0.12754 0.8114279999999999 0.550277 1.0000\n Ni Ni4 1.0 0.62754 0.188572 0.9497230000000001 1.0000\n Ni Ni5 1.0 0.625904 0.687037 0.438671 1.0000\n Ni Ni6 1.0 0.125904 0.312963 0.061329 1.0000\n Ni Ni7 1.0 0.374096 0.312963 0.561329 1.0000\n Ni Ni8 1.0 0.8740960000000002 0.687037 0.938671 1.0000\n Ni Ni9 1.0 0.630408 0.942395 0.184797 1.0000\n Ni Ni10 1.0 0.130408 0.057605 0.315203 1.0000\n Ni Ni11 1.0 0.369592 0.057604999999999996 0.8152030000000001 1.0000\n Ni Ni12 1.0 0.869592 0.942395 0.6847970000000001 1.0000\n Ni Ni13 1.0 0.870276 0.44338000000000005 0.18946700000000002 1.0000\n Ni Ni14 1.0 0.370276 0.55662 0.310533 1.0000\n Ni Ni15 1.0 0.129724 0.55662 0.810533 1.0000\n Ni Ni16 1.0 0.629724 0.44338000000000005 0.6894670000000003 1.0000\n Am Am1 1.0 0.30536302600000015 0.877059 0.42606600000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dae68b25-019d-430f-b34a-d0644ff7e532", "mp_id": "mp-1080534", "action_prompt": "Insert a Tm atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.25 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Li3I5\n_chemical_formula_sum \"Cs2 Li3 I5\"\n_cell_length_a 4.71841827\n_cell_length_b 8.73774837\n_cell_length_c 10.83985247\n_cell_angle_alpha 67.29995139\n_cell_angle_beta 77.41023237\n_cell_angle_gamma 74.39038752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6819306600000005 0.86069708 0.77262199 1.0000\n Cs Cs2 1.0 0.31314295 0.14410614999999996 0.22710938999999997 1.0000\n Li Li1 1.0 0.04766718000000006 0.69375648 0.20672189 1.0000\n Li Li2 1.0 0.50549753 0.50160368 0.49803287 1.0000\n Li Li3 1.0 0.9450470400000001 0.3116671400000001 0.7933176299999998 1.0000\n I I1 1.0 0.35763688000000005 0.47872931 0.80317544 1.0000\n I I2 1.0 0.0979590300000001 0.23955717000000007 0.5615777699999999 1.0000\n I I3 1.0 0.8952187900000002 0.76658293 0.43834041 1.0000\n I I4 1.0 0.6351114100000002 0.5267867 0.19828028 1.0000\n I I5 1.0 0.9979695200000004 0.0019613700000000256 0.99965632 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Li3I5Tm\n_chemical_formula_sum \"Cs2 Li3 I5 Tm1\"\n_cell_length_a 4.71841827\n_cell_length_b 8.73774837\n_cell_length_c 10.83985247\n_cell_angle_alpha 67.29995139\n_cell_angle_beta 77.41023237\n_cell_angle_gamma 74.39038752\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6819306600000005 0.86069708 0.77262199 1.0000\n Cs Cs2 1.0 0.31314295 0.14410614999999996 0.22710938999999997 1.0000\n Li Li1 1.0 0.04766718000000006 0.69375648 0.20672189 1.0000\n Li Li2 1.0 0.50549753 0.50160368 0.49803287 1.0000\n Li Li3 1.0 0.9450470400000001 0.3116671400000001 0.7933176299999998 1.0000\n I I1 1.0 0.35763688000000005 0.47872931 0.80317544 1.0000\n I I2 1.0 0.0979590300000001 0.23955717000000007 0.5615777699999999 1.0000\n I I3 1.0 0.8952187900000002 0.76658293 0.43834041 1.0000\n I I4 1.0 0.6351114100000002 0.5267867 0.19828028 1.0000\n I I5 1.0 0.9979695200000004 0.0019613700000000256 0.99965632 1.0000\n Tm Tm1 1.0 0.5324034712600002 0.40471160455 0.20747676609000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56294891-4f90-429d-b2c5-3538116a9d81", "mp_id": "mp-1211020", "action_prompt": "Insert a V atom in the line between atoms at indices 7 and 70, and the inserted atom must be 1.21 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ga4P16O48\n_chemical_formula_sum \"Li4 Ga4 P16 O48\"\n_cell_length_a 8.383566\n_cell_length_b 9.205698\n_cell_length_c 12.690747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002245 0.25 0.0 1.0000\n Li Li2 1.0 0.9977550000000001 0.7500000000000003 0.0 1.0000\n Li Li3 1.0 0.49775500000000006 0.7500000000000003 0.49999999999999983 1.0000\n Li Li4 1.0 0.5022450000000003 0.25 0.49999999999999983 1.0000\n Ga Ga1 1.0 0.371037 0.25 0.0 1.0000\n Ga Ga2 1.0 0.628963 0.7500000000000003 0.0 1.0000\n Ga Ga3 1.0 0.128963 0.7500000000000003 0.49999999999999983 1.0000\n Ga Ga4 1.0 0.871037 0.25 0.49999999999999983 1.0000\n P P1 1.0 0.1809630000000001 0.005204000000000001 0.138116 1.0000\n P P2 1.0 0.819037 0.994796 0.861884 1.0000\n P P3 1.0 0.319037 0.505204 0.361884 1.0000\n P P4 1.0 0.1809630000000001 0.49479600000000007 0.861884 1.0000\n P P5 1.0 0.680963 0.49479600000000007 0.638116 1.0000\n P P6 1.0 0.819037 0.505204 0.138116 1.0000\n P P7 1.0 0.319037 0.994796 0.638116 1.0000\n P P8 1.0 0.680963 0.005204000000000001 0.361884 1.0000\n P P9 1.0 0.03562600000000002 0.010272 0.35007199999999983 1.0000\n P P10 1.0 0.964374 0.989728 0.6499279999999997 1.0000\n P P11 1.0 0.4643740000000002 0.510272 0.14992799999999998 1.0000\n P P12 1.0 0.03562600000000002 0.48972800000000005 0.6499279999999997 1.0000\n P P13 1.0 0.535626 0.48972800000000005 0.8500719999999999 1.0000\n P P14 1.0 0.964374 0.510272 0.35007199999999983 1.0000\n P P15 1.0 0.4643740000000002 0.989728 0.8500719999999999 1.0000\n P P16 1.0 0.535626 0.010272 0.14992799999999998 1.0000\n O O1 1.0 0.36895300000000014 0.376112 0.12498 1.0000\n O O2 1.0 0.631047 0.623888 0.8750199999999997 1.0000\n O O3 1.0 0.13104700000000008 0.876112 0.37502 1.0000\n O O4 1.0 0.36895300000000014 0.123888 0.8750199999999997 1.0000\n O O5 1.0 0.8689530000000002 0.123888 0.6249799999999999 1.0000\n O O6 1.0 0.631047 0.876112 0.12498 1.0000\n O O7 1.0 0.13104700000000008 0.623888 0.6249799999999999 1.0000\n O O8 1.0 0.8689530000000002 0.376112 0.37502 1.0000\n O O9 1.0 0.035208 0.12973700000000002 0.431129 1.0000\n O O10 1.0 0.964792 0.870263 0.5688709999999999 1.0000\n O O11 1.0 0.464792 0.629737 0.068871 1.0000\n O O12 1.0 0.035208 0.370263 0.5688709999999999 1.0000\n O O13 1.0 0.535208 0.370263 0.9311289999999998 1.0000\n O O14 1.0 0.964792 0.629737 0.431129 1.0000\n O O15 1.0 0.464792 0.870263 0.9311289999999998 1.0000\n O O16 1.0 0.535208 0.12973700000000002 0.068871 1.0000\n O O17 1.0 0.102743 0.076771 0.2428539999999999 1.0000\n O O18 1.0 0.8972570000000002 0.9232290000000001 0.7571459999999999 1.0000\n O O19 1.0 0.3972570000000002 0.576771 0.25714599999999993 1.0000\n O O20 1.0 0.102743 0.423229 0.7571459999999999 1.0000\n O O21 1.0 0.602743 0.423229 0.7428539999999998 1.0000\n O O22 1.0 0.8972570000000002 0.576771 0.2428539999999999 1.0000\n O O23 1.0 0.3972570000000002 0.9232290000000001 0.7428539999999998 1.0000\n O O24 1.0 0.602743 0.076771 0.25714599999999993 1.0000\n O O25 1.0 0.40508 0.37304000000000015 0.394785 1.0000\n O O26 1.0 0.59492 0.6269600000000001 0.6052149999999998 1.0000\n O O27 1.0 0.09492 0.87304 0.105215 1.0000\n O O28 1.0 0.40508 0.12696 0.6052149999999998 1.0000\n O O29 1.0 0.9050800000000003 0.12696 0.8947849999999999 1.0000\n O O30 1.0 0.59492 0.87304 0.394785 1.0000\n O O31 1.0 0.09492 0.6269600000000001 0.8947849999999999 1.0000\n O O32 1.0 0.9050800000000003 0.37304000000000015 0.105215 1.0000\n O O33 1.0 0.192906 0.132742 0.06211299999999999 1.0000\n O O34 1.0 0.807094 0.867258 0.937887 1.0000\n O O35 1.0 0.307094 0.632742 0.43788699999999986 1.0000\n O O36 1.0 0.192906 0.367258 0.937887 1.0000\n O O37 1.0 0.6929060000000001 0.367258 0.562113 1.0000\n O O38 1.0 0.807094 0.632742 0.06211299999999999 1.0000\n O O39 1.0 0.307094 0.867258 0.562113 1.0000\n O O40 1.0 0.6929060000000001 0.132742 0.43788699999999986 1.0000\n O O41 1.0 0.142825 0.4644 0.320204 1.0000\n O O42 1.0 0.857175 0.5356 0.679796 1.0000\n O O43 1.0 0.357175 0.9644000000000001 0.17979599999999996 1.0000\n O O44 1.0 0.142825 0.035600000000000014 0.679796 1.0000\n O O45 1.0 0.6428250000000001 0.035600000000000014 0.820204 1.0000\n O O46 1.0 0.857175 0.9644000000000001 0.320204 1.0000\n O O47 1.0 0.357175 0.5356 0.820204 1.0000\n O O48 1.0 0.6428250000000001 0.4644 0.17979599999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ga4P16O48V\n_chemical_formula_sum \"Li4 Ga4 P16 O48 V1\"\n_cell_length_a 8.383566\n_cell_length_b 9.205698\n_cell_length_c 12.690747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002245 0.25 0.0 1.0000\n Li Li2 1.0 0.9977550000000001 0.7500000000000003 0.0 1.0000\n Li Li3 1.0 0.49775500000000006 0.7500000000000003 0.49999999999999983 1.0000\n Li Li4 1.0 0.5022450000000003 0.25 0.49999999999999983 1.0000\n Ga Ga1 1.0 0.371037 0.25 0.0 1.0000\n Ga Ga2 1.0 0.628963 0.7500000000000003 0.0 1.0000\n Ga Ga3 1.0 0.128963 0.7500000000000003 0.49999999999999983 1.0000\n Ga Ga4 1.0 0.871037 0.25 0.49999999999999983 1.0000\n P P1 1.0 0.1809630000000001 0.005204000000000001 0.138116 1.0000\n P P2 1.0 0.819037 0.994796 0.861884 1.0000\n P P3 1.0 0.319037 0.505204 0.361884 1.0000\n P P4 1.0 0.1809630000000001 0.49479600000000007 0.861884 1.0000\n P P5 1.0 0.680963 0.49479600000000007 0.638116 1.0000\n P P6 1.0 0.819037 0.505204 0.138116 1.0000\n P P7 1.0 0.319037 0.994796 0.638116 1.0000\n P P8 1.0 0.680963 0.005204000000000001 0.361884 1.0000\n P P9 1.0 0.03562600000000002 0.010272 0.35007199999999983 1.0000\n P P10 1.0 0.964374 0.989728 0.6499279999999997 1.0000\n P P11 1.0 0.4643740000000002 0.510272 0.14992799999999998 1.0000\n P P12 1.0 0.03562600000000002 0.48972800000000005 0.6499279999999997 1.0000\n P P13 1.0 0.535626 0.48972800000000005 0.8500719999999999 1.0000\n P P14 1.0 0.964374 0.510272 0.35007199999999983 1.0000\n P P15 1.0 0.4643740000000002 0.989728 0.8500719999999999 1.0000\n P P16 1.0 0.535626 0.010272 0.14992799999999998 1.0000\n O O1 1.0 0.36895300000000014 0.376112 0.12498 1.0000\n O O2 1.0 0.631047 0.623888 0.8750199999999997 1.0000\n O O3 1.0 0.13104700000000008 0.876112 0.37502 1.0000\n O O4 1.0 0.36895300000000014 0.123888 0.8750199999999997 1.0000\n O O5 1.0 0.8689530000000002 0.123888 0.6249799999999999 1.0000\n O O6 1.0 0.631047 0.876112 0.12498 1.0000\n O O7 1.0 0.13104700000000008 0.623888 0.6249799999999999 1.0000\n O O8 1.0 0.8689530000000002 0.376112 0.37502 1.0000\n O O9 1.0 0.035208 0.12973700000000002 0.431129 1.0000\n O O10 1.0 0.964792 0.870263 0.5688709999999999 1.0000\n O O11 1.0 0.464792 0.629737 0.068871 1.0000\n O O12 1.0 0.035208 0.370263 0.5688709999999999 1.0000\n O O13 1.0 0.535208 0.370263 0.9311289999999998 1.0000\n O O14 1.0 0.964792 0.629737 0.431129 1.0000\n O O15 1.0 0.464792 0.870263 0.9311289999999998 1.0000\n O O16 1.0 0.535208 0.12973700000000002 0.068871 1.0000\n O O17 1.0 0.102743 0.076771 0.2428539999999999 1.0000\n O O18 1.0 0.8972570000000002 0.9232290000000001 0.7571459999999999 1.0000\n O O19 1.0 0.3972570000000002 0.576771 0.25714599999999993 1.0000\n O O20 1.0 0.102743 0.423229 0.7571459999999999 1.0000\n O O21 1.0 0.602743 0.423229 0.7428539999999998 1.0000\n O O22 1.0 0.8972570000000002 0.576771 0.2428539999999999 1.0000\n O O23 1.0 0.3972570000000002 0.9232290000000001 0.7428539999999998 1.0000\n O O24 1.0 0.602743 0.076771 0.25714599999999993 1.0000\n O O25 1.0 0.40508 0.37304000000000015 0.394785 1.0000\n O O26 1.0 0.59492 0.6269600000000001 0.6052149999999998 1.0000\n O O27 1.0 0.09492 0.87304 0.105215 1.0000\n O O28 1.0 0.40508 0.12696 0.6052149999999998 1.0000\n O O29 1.0 0.9050800000000003 0.12696 0.8947849999999999 1.0000\n O O30 1.0 0.59492 0.87304 0.394785 1.0000\n O O31 1.0 0.09492 0.6269600000000001 0.8947849999999999 1.0000\n O O32 1.0 0.9050800000000003 0.37304000000000015 0.105215 1.0000\n O O33 1.0 0.192906 0.132742 0.06211299999999999 1.0000\n O O34 1.0 0.807094 0.867258 0.937887 1.0000\n O O35 1.0 0.307094 0.632742 0.43788699999999986 1.0000\n O O36 1.0 0.192906 0.367258 0.937887 1.0000\n O O37 1.0 0.6929060000000001 0.367258 0.562113 1.0000\n O O38 1.0 0.807094 0.632742 0.06211299999999999 1.0000\n O O39 1.0 0.307094 0.867258 0.562113 1.0000\n O O40 1.0 0.6929060000000001 0.132742 0.43788699999999986 1.0000\n O O41 1.0 0.142825 0.4644 0.320204 1.0000\n O O42 1.0 0.857175 0.5356 0.679796 1.0000\n O O43 1.0 0.357175 0.9644000000000001 0.17979599999999996 1.0000\n O O44 1.0 0.142825 0.035600000000000014 0.679796 1.0000\n O O45 1.0 0.6428250000000001 0.035600000000000014 0.820204 1.0000\n O O46 1.0 0.857175 0.9644000000000001 0.320204 1.0000\n O O47 1.0 0.357175 0.5356 0.820204 1.0000\n O O48 1.0 0.6428250000000001 0.4644 0.17979599999999996 1.0000\n V V1 1.0 0.775458668 0.3031216 0.5595579439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7b38a2f-8b45-487b-afc8-888693c20724", "mp_id": "mp-1204112", "action_prompt": "Insert a Sr atom in the line between atoms at indices 6 and 33, and the inserted atom must be 4.37 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12Sr\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12 Sr1\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n Sr Sr1 1.0 0.6899164270000001 0.515186661 0.69544407 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "691697d3-211e-4234-8de8-ef436103afcd", "mp_id": "mp-1177498", "action_prompt": "Insert a Ni atom in the line between atoms at indices 18 and 25, and the inserted atom must be 2.22 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4P8H4O32\n_chemical_formula_sum \"Li6 V4 P8 H4 O32\"\n_cell_length_a 9.45768122\n_cell_length_b 9.39833587\n_cell_length_c 7.90360836\n_cell_angle_alpha 78.64358395\n_cell_angle_beta 78.66118834\n_cell_angle_gamma 117.71818503999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4590810000000001 0.094901 0.341145 1.0000\n Li Li2 1.0 0.04547699999999999 0.411676 0.654954 1.0000\n Li Li3 1.0 0.336842 0.20714000000000002 0.848565 1.0000\n Li Li4 1.0 0.657005 0.788279 0.15516099999999997 1.0000\n Li Li5 1.0 0.958879 0.596398 0.343687 1.0000\n Li Li6 1.0 0.5501539999999999 0.9136439999999999 0.656546 1.0000\n V V1 1.0 0.247362 0.25019500000000006 0.489157 1.0000\n V V2 1.0 0.5000870000000001 0.9994860000000001 0.001859 1.0000\n V V3 1.0 0.9963130000000001 0.495736 0.004446 1.0000\n V V4 1.0 0.7517820000000001 0.750646 0.502589 1.0000\n P P1 1.0 0.257525 0.60476 0.268401 1.0000\n P P2 1.0 0.7558480000000001 0.107531 0.267843 1.0000\n P P3 1.0 0.642536 0.492916 0.227251 1.0000\n P P4 1.0 0.145391 0.993458 0.230594 1.0000\n P P5 1.0 0.353635 0.509053 0.764668 1.0000\n P P6 1.0 0.8578140000000001 0.009230000000000113 0.7613459999999996 1.0000\n P P7 1.0 0.738873 0.39521399999999995 0.739328 1.0000\n P P8 1.0 0.238041 0.891397 0.738973 1.0000\n H H1 1.0 0.757458 0.266894 0.514931 1.0000\n H H2 1.0 0.253786 0.7659259999999999 0.511694 1.0000\n H H3 1.0 0.4859140000000001 0.4939130000000002 0.9879249999999997 1.0000\n H H4 1.0 0.9829910000000001 0.9950309999999999 0.9866209999999996 1.0000\n O O1 1.0 0.126758 0.064908 0.05224799999999998 1.0000\n O O2 1.0 0.16392 0.113551 0.354577 1.0000\n O O3 1.0 0.017602000000000003 0.189792 0.648679 1.0000\n O O4 1.0 0.23168100000000003 0.05483199999999997 0.688636 1.0000\n O O5 1.0 0.6304130000000001 0.08958699999999999 0.162635 1.0000\n O O6 1.0 0.132799 0.586847 0.159397 1.0000\n O O7 1.0 0.269548 0.44407 0.31882299999999986 1.0000\n O O8 1.0 0.48599 0.312119 0.354776 1.0000\n O O9 1.0 0.687154 0.12840000000000001 0.44833 1.0000\n O O10 1.0 0.18201900000000001 0.625762 0.44650599999999996 1.0000\n O O11 1.0 0.33149800000000007 0.38225400000000004 0.6536259999999999 1.0000\n O O12 1.0 0.1873140000000002 0.5107640000000001 0.8143839999999997 1.0000\n O O13 1.0 0.695211 0.014695000000000036 0.8088679999999999 1.0000\n O O14 1.0 0.615408 0.560614 0.053643 1.0000\n O O15 1.0 0.9294020000000003 0.273279 0.14325699999999994 1.0000\n O O16 1.0 0.43586800000000003 0.760672 0.14997 1.0000\n O O17 1.0 0.562097 0.23644399999999993 0.849679 1.0000\n O O18 1.0 0.06740200000000006 0.7269850000000001 0.8563999999999998 1.0000\n O O19 1.0 0.3776870000000001 0.4312130000000001 0.9404869999999996 1.0000\n O O20 1.0 0.8068760000000001 0.483417 0.186808 1.0000\n O O21 1.0 0.31156300000000003 0.9936010000000001 0.192674 1.0000\n O O22 1.0 0.6651590000000001 0.6169270000000003 0.337748 1.0000\n O O23 1.0 0.819314 0.37498400000000004 0.555612 1.0000\n O O24 1.0 0.31297700000000006 0.875235 0.55155 1.0000\n O O25 1.0 0.506355 0.687912 0.649441 1.0000\n O O26 1.0 0.731821 0.5546050000000001 0.68371 1.0000\n O O27 1.0 0.865927 0.40942400000000007 0.842375 1.0000\n O O28 1.0 0.36898700000000006 0.9144 0.8358469999999998 1.0000\n O O29 1.0 0.7683509999999998 0.9478490000000002 0.306272 1.0000\n O O30 1.0 0.99153 0.8160860000000003 0.349845 1.0000\n O O31 1.0 0.8448240000000006 0.8917780000000005 0.649752 1.0000\n O O32 1.0 0.8733389999999999 0.9408119999999999 0.950223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4P8H4O32Ni\n_chemical_formula_sum \"Li6 V4 P8 H4 O32 Ni1\"\n_cell_length_a 9.45768122\n_cell_length_b 9.39833587\n_cell_length_c 7.90360836\n_cell_angle_alpha 78.64358395\n_cell_angle_beta 78.66118834\n_cell_angle_gamma 117.71818503999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4590810000000001 0.094901 0.341145 1.0000\n Li Li2 1.0 0.04547699999999999 0.411676 0.654954 1.0000\n Li Li3 1.0 0.336842 0.20714000000000002 0.848565 1.0000\n Li Li4 1.0 0.657005 0.788279 0.15516099999999997 1.0000\n Li Li5 1.0 0.958879 0.596398 0.343687 1.0000\n Li Li6 1.0 0.5501539999999999 0.9136439999999999 0.656546 1.0000\n V V1 1.0 0.247362 0.25019500000000006 0.489157 1.0000\n V V2 1.0 0.5000870000000001 0.9994860000000001 0.001859 1.0000\n V V3 1.0 0.9963130000000001 0.495736 0.004446 1.0000\n V V4 1.0 0.7517820000000001 0.750646 0.502589 1.0000\n P P1 1.0 0.257525 0.60476 0.268401 1.0000\n P P2 1.0 0.7558480000000001 0.107531 0.267843 1.0000\n P P3 1.0 0.642536 0.492916 0.227251 1.0000\n P P4 1.0 0.145391 0.993458 0.230594 1.0000\n P P5 1.0 0.353635 0.509053 0.764668 1.0000\n P P6 1.0 0.8578140000000001 0.009230000000000113 0.7613459999999996 1.0000\n P P7 1.0 0.738873 0.39521399999999995 0.739328 1.0000\n P P8 1.0 0.238041 0.891397 0.738973 1.0000\n H H1 1.0 0.757458 0.266894 0.514931 1.0000\n H H2 1.0 0.253786 0.7659259999999999 0.511694 1.0000\n H H3 1.0 0.4859140000000001 0.4939130000000002 0.9879249999999997 1.0000\n H H4 1.0 0.9829910000000001 0.9950309999999999 0.9866209999999996 1.0000\n O O1 1.0 0.126758 0.064908 0.05224799999999998 1.0000\n O O2 1.0 0.16392 0.113551 0.354577 1.0000\n O O3 1.0 0.017602000000000003 0.189792 0.648679 1.0000\n O O4 1.0 0.23168100000000003 0.05483199999999997 0.688636 1.0000\n O O5 1.0 0.6304130000000001 0.08958699999999999 0.162635 1.0000\n O O6 1.0 0.132799 0.586847 0.159397 1.0000\n O O7 1.0 0.269548 0.44407 0.31882299999999986 1.0000\n O O8 1.0 0.48599 0.312119 0.354776 1.0000\n O O9 1.0 0.687154 0.12840000000000001 0.44833 1.0000\n O O10 1.0 0.18201900000000001 0.625762 0.44650599999999996 1.0000\n O O11 1.0 0.33149800000000007 0.38225400000000004 0.6536259999999999 1.0000\n O O12 1.0 0.1873140000000002 0.5107640000000001 0.8143839999999997 1.0000\n O O13 1.0 0.695211 0.014695000000000036 0.8088679999999999 1.0000\n O O14 1.0 0.615408 0.560614 0.053643 1.0000\n O O15 1.0 0.9294020000000003 0.273279 0.14325699999999994 1.0000\n O O16 1.0 0.43586800000000003 0.760672 0.14997 1.0000\n O O17 1.0 0.562097 0.23644399999999993 0.849679 1.0000\n O O18 1.0 0.06740200000000006 0.7269850000000001 0.8563999999999998 1.0000\n O O19 1.0 0.3776870000000001 0.4312130000000001 0.9404869999999996 1.0000\n O O20 1.0 0.8068760000000001 0.483417 0.186808 1.0000\n O O21 1.0 0.31156300000000003 0.9936010000000001 0.192674 1.0000\n O O22 1.0 0.6651590000000001 0.6169270000000003 0.337748 1.0000\n O O23 1.0 0.819314 0.37498400000000004 0.555612 1.0000\n O O24 1.0 0.31297700000000006 0.875235 0.55155 1.0000\n O O25 1.0 0.506355 0.687912 0.649441 1.0000\n O O26 1.0 0.731821 0.5546050000000001 0.68371 1.0000\n O O27 1.0 0.865927 0.40942400000000007 0.842375 1.0000\n O O28 1.0 0.36898700000000006 0.9144 0.8358469999999998 1.0000\n O O29 1.0 0.7683509999999998 0.9478490000000002 0.306272 1.0000\n O O30 1.0 0.99153 0.8160860000000003 0.349845 1.0000\n O O31 1.0 0.8448240000000006 0.8917780000000005 0.649752 1.0000\n O O32 1.0 0.8733389999999999 0.9408119999999999 0.950223 1.0000\n Ni Ni1 1.0 0.479321967 0.154713202 0.6068209450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82e37fff-ce96-42a5-bf61-97f2a6d02d15", "mp_id": "mp-769928", "action_prompt": "Insert a Bi atom in the line between atoms at indices 11 and 6, and the inserted atom must be 17.80 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4NbV3O8\n_chemical_formula_sum \"Li4 Nb1 V3 O8\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4NbV3O8Bi\n_chemical_formula_sum \"Li4 Nb1 V3 O8 Bi1\"\n_cell_length_a 10.57866778\n_cell_length_b 10.59538098\n_cell_length_c 14.99564377\n_cell_angle_alpha 19.144615920000003\n_cell_angle_beta 19.151666330000012\n_cell_angle_gamma 33.04452314000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999189999999999 3.3999999999994904e-05 0.500015 1.0000\n Li Li2 1.0 3.9000000000014975e-05 0.49998499999999996 0.49994000000000005 1.0000\n Li Li3 1.0 0.500008 0.999968 0.500075 1.0000\n Li Li4 1.0 0.5000449999999996 0.49996299999999994 0.49998800000000004 1.0000\n Nb Nb1 1.0 0.9997660000000002 0.00010200000000000003 9.9e-05 1.0000\n V V1 1.0 0.00015399999999964365 0.5002770000000002 0.999698 1.0000\n V V2 1.0 0.49981200000000003 4.7e-05 0.000129 1.0000\n V V3 1.0 0.5001949999999998 0.499653 9.4e-05 1.0000\n O O1 1.0 0.02014000000000003 0.021216999999999975 0.230672 1.0000\n O O2 1.0 0.984458000000001 0.497423 0.265785 1.0000\n O O3 1.0 0.4965370000000001 0.9851560000000001 0.265676 1.0000\n O O4 1.0 0.979774 0.9788070000000001 0.769422 1.0000\n O O5 1.0 0.49951700000000004 0.500687 0.252833 1.0000\n O O6 1.0 0.015676999999999976 0.5024670000000001 0.734356 1.0000\n O O7 1.0 0.503547 0.014616000000000025 0.734189 1.0000\n O O8 1.0 0.50041 0.499599 0.747028 1.0000\n Bi Bi1 1.0 0.6548397259999996 0.31618648000000005 0.248610639 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "063cfe0e-2e66-4eca-b722-a7ff379b8a48", "mp_id": "mp-1192578", "action_prompt": "Insert a No atom in the line between atoms at indices 24 and 26, and the inserted atom must be 4.42 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ca4USi4O16\n_chemical_formula_sum \"K2 Ca4 U1 Si4 O16\"\n_cell_length_a 6.722305\n_cell_length_b 6.76571075\n_cell_length_c 9.81058051\n_cell_angle_alpha 98.67428088999999\n_cell_angle_beta 93.17407982\n_cell_angle_gamma 112.43482087999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.671712 0.32164200000000004 0.544766 1.0000\n K K2 1.0 0.32828800000000014 0.678358 0.455234 1.0000\n Ca Ca1 1.0 0.22560900000000003 0.968219 0.886558 1.0000\n Ca Ca2 1.0 0.7743910000000002 0.03178099999999999 0.11344199999999999 1.0000\n Ca Ca3 1.0 0.741731 0.483783 0.92823 1.0000\n Ca Ca4 1.0 0.258269 0.516217 0.07177 1.0000\n U U1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.6741289999999999 0.9150599999999999 0.7879979999999999 1.0000\n Si Si2 1.0 0.3258710000000001 0.08494 0.212002 1.0000\n Si Si3 1.0 0.24593600000000004 0.47739599999999993 0.7658619999999999 1.0000\n Si Si4 1.0 0.754064 0.522604 0.234138 1.0000\n O O1 1.0 0.625712 0.10513799999999995 0.885629 1.0000\n O O2 1.0 0.374288 0.894862 0.114371 1.0000\n O O3 1.0 0.8367920000000003 0.843021 0.878493 1.0000\n O O4 1.0 0.16320800000000005 0.156979 0.12150699999999999 1.0000\n O O5 1.0 0.744423 0.974158 0.635889 1.0000\n O O6 1.0 0.255577 0.025841999999999997 0.364111 1.0000\n O O7 1.0 0.43900000000000017 0.7038410000000002 0.738477 1.0000\n O O8 1.0 0.561 0.296159 0.261523 1.0000\n O O9 1.0 0.080303 0.552517 0.8551099999999999 1.0000\n O O10 1.0 0.919697 0.447483 0.14489 1.0000\n O O11 1.0 0.14675400000000002 0.34561800000000004 0.606151 1.0000\n O O12 1.0 0.8532460000000002 0.654382 0.393849 1.0000\n O O13 1.0 0.35431900000000005 0.357605 0.861427 1.0000\n O O14 1.0 0.645681 0.642395 0.138573 1.0000\n O O15 1.0 0.8411540000000001 0.07380899999999999 0.365773 1.0000\n O O16 1.0 0.15884600000000001 0.926191 0.634227 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ca4USi4O16No\n_chemical_formula_sum \"K2 Ca4 U1 Si4 O16 No1\"\n_cell_length_a 6.722305\n_cell_length_b 6.76571075\n_cell_length_c 9.81058051\n_cell_angle_alpha 98.67428088999999\n_cell_angle_beta 93.17407982\n_cell_angle_gamma 112.43482087999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.671712 0.32164200000000004 0.544766 1.0000\n K K2 1.0 0.32828800000000014 0.678358 0.455234 1.0000\n Ca Ca1 1.0 0.22560900000000003 0.968219 0.886558 1.0000\n Ca Ca2 1.0 0.7743910000000002 0.03178099999999999 0.11344199999999999 1.0000\n Ca Ca3 1.0 0.741731 0.483783 0.92823 1.0000\n Ca Ca4 1.0 0.258269 0.516217 0.07177 1.0000\n U U1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.6741289999999999 0.9150599999999999 0.7879979999999999 1.0000\n Si Si2 1.0 0.3258710000000001 0.08494 0.212002 1.0000\n Si Si3 1.0 0.24593600000000004 0.47739599999999993 0.7658619999999999 1.0000\n Si Si4 1.0 0.754064 0.522604 0.234138 1.0000\n O O1 1.0 0.625712 0.10513799999999995 0.885629 1.0000\n O O2 1.0 0.374288 0.894862 0.114371 1.0000\n O O3 1.0 0.8367920000000003 0.843021 0.878493 1.0000\n O O4 1.0 0.16320800000000005 0.156979 0.12150699999999999 1.0000\n O O5 1.0 0.744423 0.974158 0.635889 1.0000\n O O6 1.0 0.255577 0.025841999999999997 0.364111 1.0000\n O O7 1.0 0.43900000000000017 0.7038410000000002 0.738477 1.0000\n O O8 1.0 0.561 0.296159 0.261523 1.0000\n O O9 1.0 0.080303 0.552517 0.8551099999999999 1.0000\n O O10 1.0 0.919697 0.447483 0.14489 1.0000\n O O11 1.0 0.14675400000000002 0.34561800000000004 0.606151 1.0000\n O O12 1.0 0.8532460000000002 0.654382 0.393849 1.0000\n O O13 1.0 0.35431900000000005 0.357605 0.861427 1.0000\n O O14 1.0 0.645681 0.642395 0.138573 1.0000\n O O15 1.0 0.8411540000000001 0.07380899999999999 0.365773 1.0000\n O O16 1.0 0.15884600000000001 0.926191 0.634227 1.0000\n No No1 1.0 0.3126858599999999 0.836511464 0.47760033600000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d453554d-4564-4a13-a642-3f5cd99a0daa", "mp_id": "mp-1029771", "action_prompt": "Insert a Lr atom in the line between atoms at indices 1 and 20, and the inserted atom must be 5.09 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Re4N12\n_chemical_formula_sum \"Ca8 Re4 N12\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Re4N12Lr\n_chemical_formula_sum \"Ca8 Re4 N12 Lr1\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n Lr Lr1 1.0 0.5836646360799996 0.4786214006200001 0.6862385235699999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4afcc96b-32a8-4a17-90d1-7705bb4cf2fe", "mp_id": "mp-765581", "action_prompt": "Insert a Sg atom in the line between atoms at indices 17 and 20, and the inserted atom must be 4.38 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Cr4O16\n_chemical_formula_sum \"Mn8 Cr4 O16\"\n_cell_length_a 5.93782624\n_cell_length_b 5.96423125\n_cell_length_c 10.364558189999999\n_cell_angle_alpha 75.44831521\n_cell_angle_beta 74.33033313\n_cell_angle_gamma 61.358565629999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5650278 0.5642995 0.81007359 1.0000\n Mn Mn2 1.0 0.23625883999999997 0.26354686999999993 0.75004465 1.0000\n Mn Mn3 1.0 0.9243010600000003 0.9463562800000002 0.6895376499999999 1.0000\n Mn Mn4 1.0 0.5 4.242003661646302e-17 0.4999999999999998 1.0000\n Mn Mn5 1.0 0.07569894000000006 0.053643720000000006 0.31046234999999994 1.0000\n Mn Mn6 1.0 0.4349722 0.4357005 0.18992641 1.0000\n Mn Mn7 1.0 0.76374116 0.7364531299999998 0.24995535 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 7.478986280508988e-17 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.57783262 0.15625561 0.61966785 1.0000\n O O2 1.0 0.11270478000000006 0.17026855 0.6285751499999999 1.0000\n O O3 1.0 0.85800594 0.37981062 0.39337988999999995 1.0000\n O O4 1.0 0.36848073 0.35177026999999994 0.39756394 1.0000\n O O5 1.0 0.6315192700000001 0.6482297299999998 0.60243606 1.0000\n O O6 1.0 0.1419940600000002 0.6201893799999999 0.60662011 1.0000\n O O7 1.0 0.8872952200000003 0.8297314499999999 0.3714248499999999 1.0000\n O O8 1.0 0.42216738 0.84374439 0.38033215 1.0000\n O O9 1.0 0.6402455400000002 0.10703932 0.10816898 1.0000\n O O10 1.0 0.13591361999999998 0.14147459 0.10317564 1.0000\n O O11 1.0 0.90673427 0.34561382999999996 0.8836490199999998 1.0000\n O O12 1.0 0.09326573000000005 0.65438617 0.11635098 1.0000\n O O13 1.0 0.34003748 0.37792597000000006 0.8720636699999998 1.0000\n O O14 1.0 0.6599625200000003 0.6220740299999998 0.12793633 1.0000\n O O15 1.0 0.3597544600000004 0.8929606799999998 0.8918310199999998 1.0000\n O O16 1.0 0.8640863800000002 0.8585254099999999 0.89682436 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Cr4O16Sg\n_chemical_formula_sum \"Mn8 Cr4 O16 Sg1\"\n_cell_length_a 5.93782624\n_cell_length_b 5.96423125\n_cell_length_c 10.364558189999999\n_cell_angle_alpha 75.44831521\n_cell_angle_beta 74.33033313\n_cell_angle_gamma 61.358565629999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5650278 0.5642995 0.81007359 1.0000\n Mn Mn2 1.0 0.23625883999999997 0.26354686999999993 0.75004465 1.0000\n Mn Mn3 1.0 0.9243010600000003 0.9463562800000002 0.6895376499999999 1.0000\n Mn Mn4 1.0 0.5 4.242003661646302e-17 0.4999999999999998 1.0000\n Mn Mn5 1.0 0.07569894000000006 0.053643720000000006 0.31046234999999994 1.0000\n Mn Mn6 1.0 0.4349722 0.4357005 0.18992641 1.0000\n Mn Mn7 1.0 0.76374116 0.7364531299999998 0.24995535 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 7.478986280508988e-17 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cr Cr4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.57783262 0.15625561 0.61966785 1.0000\n O O2 1.0 0.11270478000000006 0.17026855 0.6285751499999999 1.0000\n O O3 1.0 0.85800594 0.37981062 0.39337988999999995 1.0000\n O O4 1.0 0.36848073 0.35177026999999994 0.39756394 1.0000\n O O5 1.0 0.6315192700000001 0.6482297299999998 0.60243606 1.0000\n O O6 1.0 0.1419940600000002 0.6201893799999999 0.60662011 1.0000\n O O7 1.0 0.8872952200000003 0.8297314499999999 0.3714248499999999 1.0000\n O O8 1.0 0.42216738 0.84374439 0.38033215 1.0000\n O O9 1.0 0.6402455400000002 0.10703932 0.10816898 1.0000\n O O10 1.0 0.13591361999999998 0.14147459 0.10317564 1.0000\n O O11 1.0 0.90673427 0.34561382999999996 0.8836490199999998 1.0000\n O O12 1.0 0.09326573000000005 0.65438617 0.11635098 1.0000\n O O13 1.0 0.34003748 0.37792597000000006 0.8720636699999998 1.0000\n O O14 1.0 0.6599625200000003 0.6220740299999998 0.12793633 1.0000\n O O15 1.0 0.3597544600000004 0.8929606799999998 0.8918310199999998 1.0000\n O O16 1.0 0.8640863800000002 0.8585254099999999 0.89682436 1.0000\n Sg Sg1 1.0 0.5067141433600002 0.24456353608 0.24175388284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd15008e-30af-4d28-975c-7b998efa9470", "mp_id": "mp-531566", "action_prompt": "Insert a Ce atom in the line between atoms at indices 53 and 47, and the inserted atom must be 3.62 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Mn14O48\n_chemical_formula_sum \"La16 Mn14 O48\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Mn14O48Ce\n_chemical_formula_sum \"La16 Mn14 O48 Ce1\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n Ce Ce1 1.0 0.8368995000000001 0.833581625 0.409056125 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8c22d3c-74bc-4bd7-a103-265942bb55c2", "mp_id": "mp-1198143", "action_prompt": "Insert a O atom in the line between atoms at indices 41 and 35, and the inserted atom must be 1.19 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4B8H40O4\n_chemical_formula_sum \"Ca4 B8 H40 O4\"\n_cell_length_a 6.01929\n_cell_length_b 8.052479\n_cell_length_c 11.659561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.350624 0.585343 1.0000\n Ca Ca2 1.0 0.25 0.850624 0.9146570000000003 1.0000\n Ca Ca3 1.0 0.75 0.649376 0.414657 1.0000\n Ca Ca4 1.0 0.75 0.149376 0.08534300000000002 1.0000\n B B1 1.0 0.25 0.08156 0.731589 1.0000\n B B2 1.0 0.25 0.58156 0.7684110000000002 1.0000\n B B3 1.0 0.75 0.91844 0.268411 1.0000\n B B4 1.0 0.75 0.41844 0.23158900000000004 1.0000\n B B5 1.0 0.25 0.12263 0.074665 1.0000\n B B6 1.0 0.25 0.62263 0.4253350000000001 1.0000\n B B7 1.0 0.75 0.87737 0.925335 1.0000\n B B8 1.0 0.75 0.37737000000000015 0.574665 1.0000\n H H1 1.0 0.379089 0.12161 0.3776950000000001 1.0000\n H H2 1.0 0.12091099999999999 0.62161 0.12230500000000001 1.0000\n H H3 1.0 0.879089 0.87839 0.622305 1.0000\n H H4 1.0 0.6209109999999999 0.37839 0.877695 1.0000\n H H5 1.0 0.6209109999999999 0.87839 0.622305 1.0000\n H H6 1.0 0.879089 0.37839 0.877695 1.0000\n H H7 1.0 0.12091099999999999 0.12161 0.3776950000000001 1.0000\n H H8 1.0 0.379089 0.62161 0.12230500000000001 1.0000\n H H9 1.0 0.41951399999999994 0.138543 0.688229 1.0000\n H H10 1.0 0.080486 0.638543 0.8117710000000001 1.0000\n H H11 1.0 0.919514 0.8614570000000004 0.3117710000000001 1.0000\n H H12 1.0 0.580486 0.361457 0.188229 1.0000\n H H13 1.0 0.580486 0.8614570000000004 0.3117710000000001 1.0000\n H H14 1.0 0.919514 0.361457 0.188229 1.0000\n H H15 1.0 0.080486 0.138543 0.688229 1.0000\n H H16 1.0 0.41951399999999994 0.638543 0.8117710000000001 1.0000\n H H17 1.0 0.25 0.119866 0.8330410000000001 1.0000\n H H18 1.0 0.25 0.619866 0.666959 1.0000\n H H19 1.0 0.75 0.880134 0.16695900000000002 1.0000\n H H20 1.0 0.75 0.380134 0.333041 1.0000\n H H21 1.0 0.25 0.930675 0.7158490000000001 1.0000\n H H22 1.0 0.25 0.430675 0.784151 1.0000\n H H23 1.0 0.75 0.069325 0.28415100000000004 1.0000\n H H24 1.0 0.75 0.569325 0.215849 1.0000\n H H25 1.0 0.406446 0.160682 0.012444 1.0000\n H H26 1.0 0.093554 0.660682 0.4875560000000001 1.0000\n H H27 1.0 0.906446 0.839318 0.987556 1.0000\n H H28 1.0 0.593554 0.339318 0.512444 1.0000\n H H29 1.0 0.593554 0.839318 0.987556 1.0000\n H H30 1.0 0.906446 0.339318 0.512444 1.0000\n H H31 1.0 0.093554 0.160682 0.012444 1.0000\n H H32 1.0 0.406446 0.660682 0.4875560000000001 1.0000\n H H33 1.0 0.25 0.97363 0.095247 1.0000\n H H34 1.0 0.25 0.47363000000000016 0.40475300000000003 1.0000\n H H35 1.0 0.75 0.02637 0.904753 1.0000\n H H36 1.0 0.75 0.52637 0.5952470000000001 1.0000\n H H37 1.0 0.25 0.199236 0.164138 1.0000\n H H38 1.0 0.25 0.699236 0.335862 1.0000\n H H39 1.0 0.75 0.8007640000000004 0.8358620000000001 1.0000\n H H40 1.0 0.75 0.300764 0.6641380000000001 1.0000\n O O1 1.0 0.25 0.149558 0.4249100000000001 1.0000\n O O2 1.0 0.25 0.649558 0.07509 1.0000\n O O3 1.0 0.75 0.850442 0.57509 1.0000\n O O4 1.0 0.75 0.350442 0.92491 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4B8H40O5\n_chemical_formula_sum \"Ca4 B8 H40 O5\"\n_cell_length_a 6.01929\n_cell_length_b 8.052479\n_cell_length_c 11.659561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.350624 0.585343 1.0000\n Ca Ca2 1.0 0.25 0.850624 0.9146570000000003 1.0000\n Ca Ca3 1.0 0.75 0.649376 0.414657 1.0000\n Ca Ca4 1.0 0.75 0.149376 0.08534300000000002 1.0000\n B B1 1.0 0.25 0.08156 0.731589 1.0000\n B B2 1.0 0.25 0.58156 0.7684110000000002 1.0000\n B B3 1.0 0.75 0.91844 0.268411 1.0000\n B B4 1.0 0.75 0.41844 0.23158900000000004 1.0000\n B B5 1.0 0.25 0.12263 0.074665 1.0000\n B B6 1.0 0.25 0.62263 0.4253350000000001 1.0000\n B B7 1.0 0.75 0.87737 0.925335 1.0000\n B B8 1.0 0.75 0.37737000000000015 0.574665 1.0000\n H H1 1.0 0.379089 0.12161 0.3776950000000001 1.0000\n H H2 1.0 0.12091099999999999 0.62161 0.12230500000000001 1.0000\n H H3 1.0 0.879089 0.87839 0.622305 1.0000\n H H4 1.0 0.6209109999999999 0.37839 0.877695 1.0000\n H H5 1.0 0.6209109999999999 0.87839 0.622305 1.0000\n H H6 1.0 0.879089 0.37839 0.877695 1.0000\n H H7 1.0 0.12091099999999999 0.12161 0.3776950000000001 1.0000\n H H8 1.0 0.379089 0.62161 0.12230500000000001 1.0000\n H H9 1.0 0.41951399999999994 0.138543 0.688229 1.0000\n H H10 1.0 0.080486 0.638543 0.8117710000000001 1.0000\n H H11 1.0 0.919514 0.8614570000000004 0.3117710000000001 1.0000\n H H12 1.0 0.580486 0.361457 0.188229 1.0000\n H H13 1.0 0.580486 0.8614570000000004 0.3117710000000001 1.0000\n H H14 1.0 0.919514 0.361457 0.188229 1.0000\n H H15 1.0 0.080486 0.138543 0.688229 1.0000\n H H16 1.0 0.41951399999999994 0.638543 0.8117710000000001 1.0000\n H H17 1.0 0.25 0.119866 0.8330410000000001 1.0000\n H H18 1.0 0.25 0.619866 0.666959 1.0000\n H H19 1.0 0.75 0.880134 0.16695900000000002 1.0000\n H H20 1.0 0.75 0.380134 0.333041 1.0000\n H H21 1.0 0.25 0.930675 0.7158490000000001 1.0000\n H H22 1.0 0.25 0.430675 0.784151 1.0000\n H H23 1.0 0.75 0.069325 0.28415100000000004 1.0000\n H H24 1.0 0.75 0.569325 0.215849 1.0000\n H H25 1.0 0.406446 0.160682 0.012444 1.0000\n H H26 1.0 0.093554 0.660682 0.4875560000000001 1.0000\n H H27 1.0 0.906446 0.839318 0.987556 1.0000\n H H28 1.0 0.593554 0.339318 0.512444 1.0000\n H H29 1.0 0.593554 0.839318 0.987556 1.0000\n H H30 1.0 0.906446 0.339318 0.512444 1.0000\n H H31 1.0 0.093554 0.160682 0.012444 1.0000\n H H32 1.0 0.406446 0.660682 0.4875560000000001 1.0000\n H H33 1.0 0.25 0.97363 0.095247 1.0000\n H H34 1.0 0.25 0.47363000000000016 0.40475300000000003 1.0000\n H H35 1.0 0.75 0.02637 0.904753 1.0000\n H H36 1.0 0.75 0.52637 0.5952470000000001 1.0000\n H H37 1.0 0.25 0.199236 0.164138 1.0000\n H H38 1.0 0.25 0.699236 0.335862 1.0000\n H H39 1.0 0.75 0.8007640000000004 0.8358620000000001 1.0000\n H H40 1.0 0.75 0.300764 0.6641380000000001 1.0000\n O O1 1.0 0.25 0.149558 0.4249100000000001 1.0000\n O O2 1.0 0.25 0.649558 0.07509 1.0000\n O O3 1.0 0.75 0.850442 0.57509 1.0000\n O O4 1.0 0.75 0.350442 0.92491 1.0000\n O O5 1.0 0.8602944299999999 0.407170065 0.424948475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "843fd44f-22f2-4693-b7f8-bea303b7d6cb", "mp_id": "mp-24473", "action_prompt": "Insert a Ti atom in the line between atoms at indices 16 and 26, and the inserted atom must be 1.48 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4P4H16N4O16\n_chemical_formula_sum \"Be4 P4 H16 N4 O16\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4P4H16N4O16Ti\n_chemical_formula_sum \"Be4 P4 H16 N4 O16 Ti1\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n Ti Ti1 1.0 0.22756322072 0.70952208981 0.5763850419100002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cb33f263-f9e6-4f73-9d95-114638097942", "mp_id": "mp-1079383", "action_prompt": "Insert a Pt atom in the line between atoms at indices 9 and 5, and the inserted atom must be 7.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4In2Cu4\n_chemical_formula_sum \"Ce4 In2 Cu4\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4In2Cu4Pt\n_chemical_formula_sum \"Ce4 In2 Cu4 Pt1\"\n_cell_length_a 8.380093\n_cell_length_b 8.380093\n_cell_length_c 3.154539\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.12141499999999998 0.621415 0.0 1.0000\n Ce Ce2 1.0 0.8785849999999996 0.378585 0.0 1.0000\n Ce Ce3 1.0 0.621415 0.8785849999999996 0.0 1.0000\n Ce Ce4 1.0 0.378585 0.12141499999999998 0.0 1.0000\n In In1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.668931 0.168931 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.331069 0.831069 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.168931 0.331069 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.831069 0.668931 0.49999999999999994 1.0000\n Pt Pt1 1.0 0.13961959200000004 0.112380408 0.08400000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68e5a237-43a7-40d2-a696-5af2a6bbd8ec", "mp_id": "mp-763831", "action_prompt": "Insert a W atom in the line between atoms at indices 29 and 13, and the inserted atom must be 2.33 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Mn2O8F4\n_chemical_formula_sum \"Li16 Mn2 O8 F4\"\n_cell_length_a 5.68516989\n_cell_length_b 5.68516989\n_cell_length_c 10.88214\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.47845378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.686774 0.686774 0.273934 1.0000\n Li Li2 1.0 0.592131 0.592131 0.627568 1.0000\n Li Li3 1.0 0.407869 0.40786900000000004 0.127568 1.0000\n Li Li4 1.0 0.313226 0.313226 0.773934 1.0000\n Li Li5 1.0 0.331577 0.654848 0.902761 1.0000\n Li Li6 1.0 0.345152 0.668423 0.4027609999999999 1.0000\n Li Li7 1.0 0.002185999999999987 0.306347 0.263479 1.0000\n Li Li8 1.0 0.007556999999999968 0.384971 0.638807 1.0000\n Li Li9 1.0 0.992443 0.615029 0.138807 1.0000\n Li Li10 1.0 0.6936530000000001 0.9978140000000001 0.763479 1.0000\n Li Li11 1.0 0.997814 0.693653 0.763479 1.0000\n Li Li12 1.0 0.615029 0.992443 0.138807 1.0000\n Li Li13 1.0 0.668423 0.345152 0.4027609999999999 1.0000\n Li Li14 1.0 0.654848 0.33157700000000007 0.902761 1.0000\n Li Li15 1.0 0.384971 0.007557 0.638807 1.0000\n Li Li16 1.0 0.306347 0.002186 0.263479 1.0000\n Mn Mn1 1.0 0.974154 0.974154 0.500254 1.0000\n Mn Mn2 1.0 0.025846 0.025846 0.000254 1.0000\n O O1 1.0 0.650282 0.650282 0.45097699999999996 1.0000\n O O2 1.0 0.349718 0.349718 0.9509769999999999 1.0000\n O O3 1.0 0.334287 0.673597 0.718504 1.0000\n O O4 1.0 0.015678 0.015678 0.684895 1.0000\n O O5 1.0 0.326403 0.665713 0.21850399999999998 1.0000\n O O6 1.0 0.9843220000000001 0.984322 0.184895 1.0000\n O O7 1.0 0.665713 0.326403 0.21850399999999998 1.0000\n O O8 1.0 0.673597 0.334287 0.718504 1.0000\n F F1 1.0 0.003979999999999999 0.351883 0.450496 1.0000\n F F2 1.0 0.648117 0.99602 0.950496 1.0000\n F F3 1.0 0.99602 0.648117 0.950496 1.0000\n F F4 1.0 0.351883 0.00398 0.450496 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Mn2O8F4W\n_chemical_formula_sum \"Li16 Mn2 O8 F4 W1\"\n_cell_length_a 5.68516989\n_cell_length_b 5.68516989\n_cell_length_c 10.88214\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.47845378000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.686774 0.686774 0.273934 1.0000\n Li Li2 1.0 0.592131 0.592131 0.627568 1.0000\n Li Li3 1.0 0.407869 0.40786900000000004 0.127568 1.0000\n Li Li4 1.0 0.313226 0.313226 0.773934 1.0000\n Li Li5 1.0 0.331577 0.654848 0.902761 1.0000\n Li Li6 1.0 0.345152 0.668423 0.4027609999999999 1.0000\n Li Li7 1.0 0.002185999999999987 0.306347 0.263479 1.0000\n Li Li8 1.0 0.007556999999999968 0.384971 0.638807 1.0000\n Li Li9 1.0 0.992443 0.615029 0.138807 1.0000\n Li Li10 1.0 0.6936530000000001 0.9978140000000001 0.763479 1.0000\n Li Li11 1.0 0.997814 0.693653 0.763479 1.0000\n Li Li12 1.0 0.615029 0.992443 0.138807 1.0000\n Li Li13 1.0 0.668423 0.345152 0.4027609999999999 1.0000\n Li Li14 1.0 0.654848 0.33157700000000007 0.902761 1.0000\n Li Li15 1.0 0.384971 0.007557 0.638807 1.0000\n Li Li16 1.0 0.306347 0.002186 0.263479 1.0000\n Mn Mn1 1.0 0.974154 0.974154 0.500254 1.0000\n Mn Mn2 1.0 0.025846 0.025846 0.000254 1.0000\n O O1 1.0 0.650282 0.650282 0.45097699999999996 1.0000\n O O2 1.0 0.349718 0.349718 0.9509769999999999 1.0000\n O O3 1.0 0.334287 0.673597 0.718504 1.0000\n O O4 1.0 0.015678 0.015678 0.684895 1.0000\n O O5 1.0 0.326403 0.665713 0.21850399999999998 1.0000\n O O6 1.0 0.9843220000000001 0.984322 0.184895 1.0000\n O O7 1.0 0.665713 0.326403 0.21850399999999998 1.0000\n O O8 1.0 0.673597 0.334287 0.718504 1.0000\n F F1 1.0 0.003979999999999999 0.351883 0.450496 1.0000\n F F2 1.0 0.648117 0.99602 0.950496 1.0000\n F F3 1.0 0.99602 0.648117 0.950496 1.0000\n F F4 1.0 0.351883 0.00398 0.450496 1.0000\n W W1 1.0 0.48670242499999994 0.14976066500000004 0.6517539250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "926a6a73-f111-4c11-82f4-d962485f8ec7", "mp_id": "mp-1177049", "action_prompt": "Insert a Ce atom in the line between atoms at indices 39 and 38, and the inserted atom must be 0.85 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co3NiP6O24\n_chemical_formula_sum \"Li6 Co3 Ni1 P6 O24\"\n_cell_length_a 8.412915\n_cell_length_b 8.47702918\n_cell_length_c 8.50538614\n_cell_angle_alpha 62.45319165\n_cell_angle_beta 62.58654536\n_cell_angle_gamma 62.80725303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.974825 0.008169000000000018 0.994748 1.0000\n Li Li2 1.0 0.24677599999999994 0.650686 0.850403 1.0000\n Li Li3 1.0 0.522899 0.506777 0.489808 1.0000\n Li Li4 1.0 0.7658870000000001 0.34189 0.156305 1.0000\n Li Li5 1.0 0.3387999999999999 0.1580989999999999 0.7633520000000004 1.0000\n Li Li6 1.0 0.15933999999999993 0.767921 0.34006600000000015 1.0000\n Co Co1 1.0 0.856871 0.860954 0.8531630000000002 1.0000\n Co Co2 1.0 0.6455570000000007 0.645628 0.639711 1.0000\n Co Co3 1.0 0.351608 0.352253 0.352497 1.0000\n Ni Ni1 1.0 0.143616 0.14597099999999996 0.14588200000000004 1.0000\n P P1 1.0 0.9476499999999999 0.549696 0.24916800000000003 1.0000\n P P2 1.0 0.5506170000000001 0.25117300000000004 0.949468 1.0000\n P P3 1.0 0.2507819999999999 0.9501480000000001 0.545567 1.0000\n P P4 1.0 0.749019 0.04183499999999996 0.45783600000000013 1.0000\n P P5 1.0 0.457567 0.748698 0.03915600000000001 1.0000\n P P6 1.0 0.043945999999999985 0.460415 0.750299 1.0000\n O O1 1.0 0.871399 0.510277 0.6970610000000004 1.0000\n O O2 1.0 0.686318 0.88232 0.4903140000000002 1.0000\n O O3 1.0 0.9510690000000002 0.735499 0.08257900000000003 1.0000\n O O4 1.0 0.4716400000000001 0.694569 0.881991 1.0000\n O O5 1.0 0.757212 0.571269 0.408176 1.0000\n O O6 1.0 0.970459 0.390665 0.193097 1.0000\n O O7 1.0 0.7416759999999999 0.0963469999999999 0.9301420000000004 1.0000\n O O8 1.0 0.5504040000000001 0.42181199999999996 0.76507 1.0000\n O O9 1.0 0.40643799999999997 0.755111 0.5735990000000001 1.0000\n O O10 1.0 0.8088179999999999 0.0050069999999999976 0.619319 1.0000\n O O11 1.0 0.9086749999999999 0.05701399999999999 0.265668 1.0000\n O O12 1.0 0.631371 0.795781 0.9954350000000002 1.0000\n O O13 1.0 0.38843699999999987 0.1957499999999999 0.9727260000000003 1.0000\n O O14 1.0 0.09598799999999968 0.9316929999999999 0.7414660000000003 1.0000\n O O15 1.0 0.191909 0.973655 0.3896200000000002 1.0000\n O O16 1.0 0.5922139999999999 0.23708199999999996 0.43554400000000015 1.0000\n O O17 1.0 0.43642299999999995 0.591311 0.23424600000000007 1.0000\n O O18 1.0 0.26946600000000004 0.912402 0.059101000000000015 1.0000\n O O19 1.0 0.03174799999999995 0.618316 0.802208 1.0000\n O O20 1.0 0.2360359999999999 0.43100800000000006 0.589872 1.0000\n O O21 1.0 0.5156479999999999 0.310195 0.113696 1.0000\n O O22 1.0 0.053734000000000004 0.26908699999999997 0.909618 1.0000\n O O23 1.0 0.31476000000000004 0.11179700000000001 0.509912 1.0000\n O O24 1.0 0.11239799999999994 0.5107219999999999 0.31311400000000017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co3NiP6O24Ce\n_chemical_formula_sum \"Li6 Co3 Ni1 P6 O24 Ce1\"\n_cell_length_a 8.412915\n_cell_length_b 8.47702918\n_cell_length_c 8.50538614\n_cell_angle_alpha 62.45319165\n_cell_angle_beta 62.58654536\n_cell_angle_gamma 62.80725303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.974825 0.008169000000000018 0.994748 1.0000\n Li Li2 1.0 0.24677599999999994 0.650686 0.850403 1.0000\n Li Li3 1.0 0.522899 0.506777 0.489808 1.0000\n Li Li4 1.0 0.7658870000000001 0.34189 0.156305 1.0000\n Li Li5 1.0 0.3387999999999999 0.1580989999999999 0.7633520000000004 1.0000\n Li Li6 1.0 0.15933999999999993 0.767921 0.34006600000000015 1.0000\n Co Co1 1.0 0.856871 0.860954 0.8531630000000002 1.0000\n Co Co2 1.0 0.6455570000000007 0.645628 0.639711 1.0000\n Co Co3 1.0 0.351608 0.352253 0.352497 1.0000\n Ni Ni1 1.0 0.143616 0.14597099999999996 0.14588200000000004 1.0000\n P P1 1.0 0.9476499999999999 0.549696 0.24916800000000003 1.0000\n P P2 1.0 0.5506170000000001 0.25117300000000004 0.949468 1.0000\n P P3 1.0 0.2507819999999999 0.9501480000000001 0.545567 1.0000\n P P4 1.0 0.749019 0.04183499999999996 0.45783600000000013 1.0000\n P P5 1.0 0.457567 0.748698 0.03915600000000001 1.0000\n P P6 1.0 0.043945999999999985 0.460415 0.750299 1.0000\n O O1 1.0 0.871399 0.510277 0.6970610000000004 1.0000\n O O2 1.0 0.686318 0.88232 0.4903140000000002 1.0000\n O O3 1.0 0.9510690000000002 0.735499 0.08257900000000003 1.0000\n O O4 1.0 0.4716400000000001 0.694569 0.881991 1.0000\n O O5 1.0 0.757212 0.571269 0.408176 1.0000\n O O6 1.0 0.970459 0.390665 0.193097 1.0000\n O O7 1.0 0.7416759999999999 0.0963469999999999 0.9301420000000004 1.0000\n O O8 1.0 0.5504040000000001 0.42181199999999996 0.76507 1.0000\n O O9 1.0 0.40643799999999997 0.755111 0.5735990000000001 1.0000\n O O10 1.0 0.8088179999999999 0.0050069999999999976 0.619319 1.0000\n O O11 1.0 0.9086749999999999 0.05701399999999999 0.265668 1.0000\n O O12 1.0 0.631371 0.795781 0.9954350000000002 1.0000\n O O13 1.0 0.38843699999999987 0.1957499999999999 0.9727260000000003 1.0000\n O O14 1.0 0.09598799999999968 0.9316929999999999 0.7414660000000003 1.0000\n O O15 1.0 0.191909 0.973655 0.3896200000000002 1.0000\n O O16 1.0 0.5922139999999999 0.23708199999999996 0.43554400000000015 1.0000\n O O17 1.0 0.43642299999999995 0.591311 0.23424600000000007 1.0000\n O O18 1.0 0.26946600000000004 0.912402 0.059101000000000015 1.0000\n O O19 1.0 0.03174799999999995 0.618316 0.802208 1.0000\n O O20 1.0 0.2360359999999999 0.43100800000000006 0.589872 1.0000\n O O21 1.0 0.5156479999999999 0.310195 0.113696 1.0000\n O O22 1.0 0.053734000000000004 0.26908699999999997 0.909618 1.0000\n O O23 1.0 0.31476000000000004 0.11179700000000001 0.509912 1.0000\n O O24 1.0 0.11239799999999994 0.5107219999999999 0.31311400000000017 1.0000\n Ce Ce1 1.0 0.16885699800000006 0.3994219249999999 0.3680206420000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "660df525-663c-4bbf-a0e8-74107771adb2", "mp_id": "mp-8829", "action_prompt": "Insert a Og atom in the line between atoms at indices 2 and 10, and the inserted atom must be 2.06 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Ga4Se12\n_chemical_formula_sum \"Cr4 Ga4 Se12\"\n_cell_length_a 3.76641143\n_cell_length_b 10.26003063\n_cell_length_c 12.49218408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.25 0.40383641 0.6104616599999999 1.0000\n Cr Cr2 1.0 0.75 0.59616359 0.38953834 1.0000\n Cr Cr3 1.0 0.25 0.90383641 0.8895383399999996 1.0000\n Cr Cr4 1.0 0.75 0.09616359 0.11046166 1.0000\n Ga Ga1 1.0 0.75 0.26675881 0.79405342 1.0000\n Ga Ga2 1.0 0.25 0.73324119 0.20594658 1.0000\n Ga Ga3 1.0 0.75 0.76675881 0.70594658 1.0000\n Ga Ga4 1.0 0.25 0.23324119 0.29405341999999995 1.0000\n Se Se1 1.0 0.25 0.92672059 0.09521554999999997 1.0000\n Se Se2 1.0 0.75 0.07327941 0.9047844499999999 1.0000\n Se Se3 1.0 0.25 0.42672059000000007 0.40478445 1.0000\n Se Se4 1.0 0.75 0.57327941 0.5952155499999999 1.0000\n Se Se5 1.0 0.75 0.08964872 0.31875216999999995 1.0000\n Se Se6 1.0 0.25 0.9103512799999999 0.68124783 1.0000\n Se Se7 1.0 0.75 0.58964872 0.18124783 1.0000\n Se Se8 1.0 0.25 0.41035128 0.81875217 1.0000\n Se Se9 1.0 0.25 0.26474656 0.10499725999999998 1.0000\n Se Se10 1.0 0.75 0.73525344 0.8950027399999999 1.0000\n Se Se11 1.0 0.25 0.76474656 0.39500274 1.0000\n Se Se12 1.0 0.75 0.23525344 0.6049972599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Ga4Se12Og\n_chemical_formula_sum \"Cr4 Ga4 Se12 Og1\"\n_cell_length_a 3.76641143\n_cell_length_b 10.26003063\n_cell_length_c 12.49218408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.25 0.40383641 0.6104616599999999 1.0000\n Cr Cr2 1.0 0.75 0.59616359 0.38953834 1.0000\n Cr Cr3 1.0 0.25 0.90383641 0.8895383399999996 1.0000\n Cr Cr4 1.0 0.75 0.09616359 0.11046166 1.0000\n Ga Ga1 1.0 0.75 0.26675881 0.79405342 1.0000\n Ga Ga2 1.0 0.25 0.73324119 0.20594658 1.0000\n Ga Ga3 1.0 0.75 0.76675881 0.70594658 1.0000\n Ga Ga4 1.0 0.25 0.23324119 0.29405341999999995 1.0000\n Se Se1 1.0 0.25 0.92672059 0.09521554999999997 1.0000\n Se Se2 1.0 0.75 0.07327941 0.9047844499999999 1.0000\n Se Se3 1.0 0.25 0.42672059000000007 0.40478445 1.0000\n Se Se4 1.0 0.75 0.57327941 0.5952155499999999 1.0000\n Se Se5 1.0 0.75 0.08964872 0.31875216999999995 1.0000\n Se Se6 1.0 0.25 0.9103512799999999 0.68124783 1.0000\n Se Se7 1.0 0.75 0.58964872 0.18124783 1.0000\n Se Se8 1.0 0.25 0.41035128 0.81875217 1.0000\n Se Se9 1.0 0.25 0.26474656 0.10499725999999998 1.0000\n Se Se10 1.0 0.75 0.73525344 0.8950027399999999 1.0000\n Se Se11 1.0 0.25 0.76474656 0.39500274 1.0000\n Se Se12 1.0 0.75 0.23525344 0.6049972599999999 1.0000\n Og Og1 1.0 0.25 0.7774007177000001 0.7610785591499998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d708415-8d89-48e9-ab78-21b9566ca92d", "mp_id": "mp-1227095", "action_prompt": "Insert a S atom in the line between atoms at indices 5 and 11, and the inserted atom must be 1.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Pd2F8\n_chemical_formula_sum \"Ca2 Pd2 F8\"\n_cell_length_a 5.531275\n_cell_length_b 5.521787\n_cell_length_c 5.5594698\n_cell_angle_alpha 87.76431318999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.824359 0.166523 0.315735 1.0000\n F F2 1.0 0.324359 0.833477 0.184265 1.0000\n F F3 1.0 0.158786 0.336991 0.850086 1.0000\n F F4 1.0 0.6587860000000001 0.663009 0.649914 1.0000\n F F5 1.0 0.17564100000000002 0.833477 0.684265 1.0000\n F F6 1.0 0.675641 0.166523 0.815735 1.0000\n F F7 1.0 0.8412140000000001 0.663009 0.149914 1.0000\n F F8 1.0 0.341214 0.336991 0.350086 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Pd2F8S\n_chemical_formula_sum \"Ca2 Pd2 F8 S1\"\n_cell_length_a 5.531275\n_cell_length_b 5.521787\n_cell_length_c 5.5594698\n_cell_angle_alpha 87.76431318999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ca Ca2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.824359 0.166523 0.315735 1.0000\n F F2 1.0 0.324359 0.833477 0.184265 1.0000\n F F3 1.0 0.158786 0.336991 0.850086 1.0000\n F F4 1.0 0.6587860000000001 0.663009 0.649914 1.0000\n F F5 1.0 0.17564100000000002 0.833477 0.684265 1.0000\n F F6 1.0 0.675641 0.166523 0.815735 1.0000\n F F7 1.0 0.8412140000000001 0.663009 0.149914 1.0000\n F F8 1.0 0.341214 0.336991 0.350086 1.0000\n S S1 1.0 0.33150552 0.622966936 0.25457310400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b373306-0436-4c30-93d7-dddcacad35c9", "mp_id": "mp-1212808", "action_prompt": "Insert a Ac atom in the line between atoms at indices 2 and 6, and the inserted atom must be 4.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Rh2\n_chemical_formula_sum \"Dy8 Rh2\"\n_cell_length_a 7.58914232\n_cell_length_b 7.5891423200000006\n_cell_length_c 7.589142319999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.889299 0.8892990000000001 0.889299 1.0000\n Dy Dy2 1.0 0.8892990000000001 0.889299 0.332104 1.0000\n Dy Dy3 1.0 0.889299 0.33210400000000007 0.889299 1.0000\n Dy Dy4 1.0 0.36070100000000027 0.3607010000000001 0.9178959999999997 1.0000\n Dy Dy5 1.0 0.3607010000000002 0.36070099999999994 0.360701 1.0000\n Dy Dy6 1.0 0.33210400000000007 0.8892990000000001 0.889299 1.0000\n Dy Dy7 1.0 0.36070100000000027 0.917896 0.360701 1.0000\n Dy Dy8 1.0 0.9178960000000003 0.36070099999999994 0.360701 1.0000\n Rh Rh1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7500000000000001 0.7500000000000001 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Rh2Ac\n_chemical_formula_sum \"Dy8 Rh2 Ac1\"\n_cell_length_a 7.58914232\n_cell_length_b 7.5891423200000006\n_cell_length_c 7.589142319999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.889299 0.8892990000000001 0.889299 1.0000\n Dy Dy2 1.0 0.8892990000000001 0.889299 0.332104 1.0000\n Dy Dy3 1.0 0.889299 0.33210400000000007 0.889299 1.0000\n Dy Dy4 1.0 0.36070100000000027 0.3607010000000001 0.9178959999999997 1.0000\n Dy Dy5 1.0 0.3607010000000002 0.36070099999999994 0.360701 1.0000\n Dy Dy6 1.0 0.33210400000000007 0.8892990000000001 0.889299 1.0000\n Dy Dy7 1.0 0.36070100000000027 0.917896 0.360701 1.0000\n Dy Dy8 1.0 0.9178960000000003 0.36070099999999994 0.360701 1.0000\n Rh Rh1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Rh Rh2 1.0 0.7500000000000001 0.7500000000000001 0.7499999999999997 1.0000\n Ac Ac1 1.0 0.5092370380000003 0.753288448 0.509237038 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec058ada-4239-429f-9960-f88166d26698", "mp_id": "mp-557871", "action_prompt": "Insert a Ta atom in the line between atoms at indices 8 and 4, and the inserted atom must be 1.63 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2As2Pb2O8\n_chemical_formula_sum \"Cu2 As2 Pb2 O8\"\n_cell_length_a 4.940538\n_cell_length_b 5.93944518\n_cell_length_c 8.11102464\n_cell_angle_alpha 78.38046383999999\n_cell_angle_beta 75.35588946\n_cell_angle_gamma 84.33663671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.373248 0.808456 0.994396 1.0000\n Cu Cu2 1.0 0.626752 0.191544 0.005604 1.0000\n As As1 1.0 0.5764479999999998 0.799124 0.312459 1.0000\n As As2 1.0 0.42355200000000004 0.20087600000000003 0.687541 1.0000\n Pb Pb1 1.0 0.06324900000000001 0.2896609999999999 0.323213 1.0000\n Pb Pb2 1.0 0.936751 0.710339 0.676787 1.0000\n O O1 1.0 0.768853 0.03316800000000001 0.189434 1.0000\n O O2 1.0 0.23114699999999996 0.966832 0.810566 1.0000\n O O3 1.0 0.22459700000000002 0.374327 0.562314 1.0000\n O O4 1.0 0.49353 0.36928599999999995 0.82387 1.0000\n O O5 1.0 0.729047 0.09284499999999998 0.565246 1.0000\n O O6 1.0 0.270953 0.9071549999999998 0.434754 1.0000\n O O7 1.0 0.775403 0.625673 0.437686 1.0000\n O O8 1.0 0.5064699999999999 0.6307139999999999 0.17613 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2As2Pb2O8Ta\n_chemical_formula_sum \"Cu2 As2 Pb2 O8 Ta1\"\n_cell_length_a 4.940538\n_cell_length_b 5.93944518\n_cell_length_c 8.11102464\n_cell_angle_alpha 78.38046383999999\n_cell_angle_beta 75.35588946\n_cell_angle_gamma 84.33663671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.373248 0.808456 0.994396 1.0000\n Cu Cu2 1.0 0.626752 0.191544 0.005604 1.0000\n As As1 1.0 0.5764479999999998 0.799124 0.312459 1.0000\n As As2 1.0 0.42355200000000004 0.20087600000000003 0.687541 1.0000\n Pb Pb1 1.0 0.06324900000000001 0.2896609999999999 0.323213 1.0000\n Pb Pb2 1.0 0.936751 0.710339 0.676787 1.0000\n O O1 1.0 0.768853 0.03316800000000001 0.189434 1.0000\n O O2 1.0 0.23114699999999996 0.966832 0.810566 1.0000\n O O3 1.0 0.22459700000000002 0.374327 0.562314 1.0000\n O O4 1.0 0.49353 0.36928599999999995 0.82387 1.0000\n O O5 1.0 0.729047 0.09284499999999998 0.565246 1.0000\n O O6 1.0 0.270953 0.9071549999999998 0.434754 1.0000\n O O7 1.0 0.775403 0.625673 0.437686 1.0000\n O O8 1.0 0.5064699999999999 0.6307139999999999 0.17613 1.0000\n Ta Ta1 1.0 0.11633249200000001 0.3175161139999999 0.4018772289999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8383e60d-13ad-40fb-a779-11f717454ccb", "mp_id": "mp-849277", "action_prompt": "Insert a Cd atom in the line between atoms at indices 27 and 35, and the inserted atom must be 5.50 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cu2P6H4O20\n_chemical_formula_sum \"Li4 Cu2 P6 H4 O20\"\n_cell_length_a 7.32518\n_cell_length_b 7.64629812\n_cell_length_c 8.23532196\n_cell_angle_alpha 71.38916824999998\n_cell_angle_beta 73.79031742000001\n_cell_angle_gamma 71.49767689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32008000000000036 0.40213099999999996 0.989099 1.0000\n Li Li2 1.0 0.417299 0.6646730000000001 0.6265979999999997 1.0000\n Li Li3 1.0 0.5827010000000004 0.33532700000000004 0.37340199999999985 1.0000\n Li Li4 1.0 0.6799200000000002 0.597869 0.010900999999999994 1.0000\n Cu Cu1 1.0 0.7125939999999998 0.9375270000000001 0.638576 1.0000\n Cu Cu2 1.0 0.28740599999999994 0.06247300000000002 0.361424 1.0000\n P P1 1.0 0.2955530000000002 0.888489 0.914545 1.0000\n P P2 1.0 0.7516340000000002 0.2904190000000001 0.7182899999999997 1.0000\n P P3 1.0 0.188115 0.276922 0.670621 1.0000\n P P4 1.0 0.811885 0.723078 0.329379 1.0000\n P P5 1.0 0.24836600000000006 0.709581 0.28170999999999985 1.0000\n P P6 1.0 0.704447 0.111511 0.085455 1.0000\n H H1 1.0 0.9934280000000004 0.7589110000000001 0.836766 1.0000\n H H2 1.0 0.99975 0.622216 0.734748 1.0000\n H H3 1.0 0.0002499999999999863 0.377784 0.265252 1.0000\n H H4 1.0 0.006572000000000012 0.241089 0.163234 1.0000\n O O1 1.0 0.903173 0.708835 0.803449 1.0000\n O O2 1.0 0.5131910000000003 0.859298 0.881527 1.0000\n O O3 1.0 0.7942420000000001 0.11215900000000001 0.882235 1.0000\n O O4 1.0 0.22458499999999998 0.7538549999999999 0.860377 1.0000\n O O5 1.0 0.5961700000000001 0.452484 0.780323 1.0000\n O O6 1.0 0.959614 0.346345 0.651398 1.0000\n O O7 1.0 0.18105300000000002 0.10633000000000001 0.845549 1.0000\n O O8 1.0 0.6815210000000002 0.797198 0.48250499999999985 1.0000\n O O9 1.0 0.23239399999999993 0.43638 0.709717 1.0000\n O O10 1.0 0.717587 0.21581800000000004 0.58292 1.0000\n O O11 1.0 0.2824130000000001 0.784182 0.41708 1.0000\n O O12 1.0 0.7676060000000001 0.56362 0.290283 1.0000\n O O13 1.0 0.3184790000000002 0.202802 0.517495 1.0000\n O O14 1.0 0.818947 0.8936700000000003 0.154451 1.0000\n O O15 1.0 0.040386000000000026 0.653655 0.348602 1.0000\n O O16 1.0 0.4038300000000002 0.547516 0.21967699999999993 1.0000\n O O17 1.0 0.7754150000000001 0.246145 0.139623 1.0000\n O O18 1.0 0.20575800000000005 0.887841 0.11776499999999997 1.0000\n O O19 1.0 0.48680899999999994 0.14070200000000005 0.11847299999999995 1.0000\n O O20 1.0 0.09682700000000001 0.291165 0.196551 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cu2P6H4O20Cd\n_chemical_formula_sum \"Li4 Cu2 P6 H4 O20 Cd1\"\n_cell_length_a 7.32518\n_cell_length_b 7.64629812\n_cell_length_c 8.23532196\n_cell_angle_alpha 71.38916824999998\n_cell_angle_beta 73.79031742000001\n_cell_angle_gamma 71.49767689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.32008000000000036 0.40213099999999996 0.989099 1.0000\n Li Li2 1.0 0.417299 0.6646730000000001 0.6265979999999997 1.0000\n Li Li3 1.0 0.5827010000000004 0.33532700000000004 0.37340199999999985 1.0000\n Li Li4 1.0 0.6799200000000002 0.597869 0.010900999999999994 1.0000\n Cu Cu1 1.0 0.7125939999999998 0.9375270000000001 0.638576 1.0000\n Cu Cu2 1.0 0.28740599999999994 0.06247300000000002 0.361424 1.0000\n P P1 1.0 0.2955530000000002 0.888489 0.914545 1.0000\n P P2 1.0 0.7516340000000002 0.2904190000000001 0.7182899999999997 1.0000\n P P3 1.0 0.188115 0.276922 0.670621 1.0000\n P P4 1.0 0.811885 0.723078 0.329379 1.0000\n P P5 1.0 0.24836600000000006 0.709581 0.28170999999999985 1.0000\n P P6 1.0 0.704447 0.111511 0.085455 1.0000\n H H1 1.0 0.9934280000000004 0.7589110000000001 0.836766 1.0000\n H H2 1.0 0.99975 0.622216 0.734748 1.0000\n H H3 1.0 0.0002499999999999863 0.377784 0.265252 1.0000\n H H4 1.0 0.006572000000000012 0.241089 0.163234 1.0000\n O O1 1.0 0.903173 0.708835 0.803449 1.0000\n O O2 1.0 0.5131910000000003 0.859298 0.881527 1.0000\n O O3 1.0 0.7942420000000001 0.11215900000000001 0.882235 1.0000\n O O4 1.0 0.22458499999999998 0.7538549999999999 0.860377 1.0000\n O O5 1.0 0.5961700000000001 0.452484 0.780323 1.0000\n O O6 1.0 0.959614 0.346345 0.651398 1.0000\n O O7 1.0 0.18105300000000002 0.10633000000000001 0.845549 1.0000\n O O8 1.0 0.6815210000000002 0.797198 0.48250499999999985 1.0000\n O O9 1.0 0.23239399999999993 0.43638 0.709717 1.0000\n O O10 1.0 0.717587 0.21581800000000004 0.58292 1.0000\n O O11 1.0 0.2824130000000001 0.784182 0.41708 1.0000\n O O12 1.0 0.7676060000000001 0.56362 0.290283 1.0000\n O O13 1.0 0.3184790000000002 0.202802 0.517495 1.0000\n O O14 1.0 0.818947 0.8936700000000003 0.154451 1.0000\n O O15 1.0 0.040386000000000026 0.653655 0.348602 1.0000\n O O16 1.0 0.4038300000000002 0.547516 0.21967699999999993 1.0000\n O O17 1.0 0.7754150000000001 0.246145 0.139623 1.0000\n O O18 1.0 0.20575800000000005 0.887841 0.11776499999999997 1.0000\n O O19 1.0 0.48680899999999994 0.14070200000000005 0.11847299999999995 1.0000\n O O20 1.0 0.09682700000000001 0.291165 0.196551 1.0000\n Cd Cd1 1.0 0.17463736400000002 0.32276978000000006 0.20742391200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22978c70-1f30-41dc-a9f3-339ce6e47150", "mp_id": "mp-1208371", "action_prompt": "Insert a Np atom in the line between atoms at indices 34 and 30, and the inserted atom must be 1.35 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4\n_chemical_formula_sum \"Tl4 N8 Cl20 O4\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4Np\n_chemical_formula_sum \"Tl4 N8 Cl20 O4 Np1\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n Np Np1 1.0 0.5735932300000001 0.25 0.08955413 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a31a2443-5459-40e8-9256-69d1c1b22356", "mp_id": "mp-758720", "action_prompt": "Insert a K atom in the line between atoms at indices 10 and 1, and the inserted atom must be 0.91 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5CuF6\n_chemical_formula_sum \"Li5 Cu1 F6\"\n_cell_length_a 5.13729529\n_cell_length_b 5.13729529\n_cell_length_c 5.14646913\n_cell_angle_alpha 79.89385741999999\n_cell_angle_beta 79.89385741999999\n_cell_angle_gamma 119.62825862999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8342929999999998 0.16570700000000008 0.4999999999999999 1.0000\n Li Li2 1.0 0.667158 0.332842 0.0 1.0000\n Li Li3 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.33284199999999997 0.667158 0.0 1.0000\n Li Li5 1.0 0.165707 0.834293 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.91448 0.560175 0.254482 1.0000\n F F2 1.0 0.43982499999999997 0.08551999999999998 0.745518 1.0000\n F F3 1.0 0.733806 0.733806 0.729524 1.0000\n F F4 1.0 0.266194 0.266194 0.270476 1.0000\n F F5 1.0 0.5601749999999999 0.9144799999999998 0.254482 1.0000\n F F6 1.0 0.08551999999999998 0.43982499999999997 0.745518 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5CuF6K\n_chemical_formula_sum \"Li5 Cu1 F6 K1\"\n_cell_length_a 5.13729529\n_cell_length_b 5.13729529\n_cell_length_c 5.14646913\n_cell_angle_alpha 79.89385741999999\n_cell_angle_beta 79.89385741999999\n_cell_angle_gamma 119.62825862999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8342929999999998 0.16570700000000008 0.4999999999999999 1.0000\n Li Li2 1.0 0.667158 0.332842 0.0 1.0000\n Li Li3 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Li Li4 1.0 0.33284199999999997 0.667158 0.0 1.0000\n Li Li5 1.0 0.165707 0.834293 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.91448 0.560175 0.254482 1.0000\n F F2 1.0 0.43982499999999997 0.08551999999999998 0.745518 1.0000\n F F3 1.0 0.733806 0.733806 0.729524 1.0000\n F F4 1.0 0.266194 0.266194 0.270476 1.0000\n F F5 1.0 0.5601749999999999 0.9144799999999998 0.254482 1.0000\n F F6 1.0 0.08551999999999998 0.43982499999999997 0.745518 1.0000\n K K1 1.0 0.586599801 0.770815414 0.19162494600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9bd394c-1aa9-4499-8469-d75ebcbe7ec2", "mp_id": "mp-1193386", "action_prompt": "Insert a Ds atom in the line between atoms at indices 0 and 15, and the inserted atom must be 1.87 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Cr4Fe2O20\n_chemical_formula_sum \"Na2 Cr4 Fe2 O20\"\n_cell_length_a 7.64650728\n_cell_length_b 7.646507280000001\n_cell_length_c 10.72818916\n_cell_angle_alpha 72.14267351\n_cell_angle_beta 72.14267351\n_cell_angle_gamma 42.55578317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7927160000000001 0.20728399999999975 0.25 1.0000\n Na Na2 1.0 0.20728400000000025 0.7927159999999998 0.75 1.0000\n Cr Cr1 1.0 0.36471 0.832221 0.038405 1.0000\n Cr Cr2 1.0 0.16777899999999998 0.63529 0.461595 1.0000\n Cr Cr3 1.0 0.63529 0.16777899999999996 0.961595 1.0000\n Cr Cr4 1.0 0.832221 0.3647099999999999 0.538405 1.0000\n Fe Fe1 1.0 1.1615478638504941e-16 0.4999999999999998 0.0 1.0000\n Fe Fe2 1.0 0.5 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.12976400000000005 0.19859399999999997 0.574066 1.0000\n O O2 1.0 0.8014059999999998 0.870236 0.925934 1.0000\n O O3 1.0 0.8702359999999999 0.801406 0.42593400000000003 1.0000\n O O4 1.0 0.198594 0.129764 0.074066 1.0000\n O O5 1.0 0.6785580000000001 0.589665 0.083531 1.0000\n O O6 1.0 0.410335 0.321442 0.416469 1.0000\n O O7 1.0 0.32144200000000006 0.410335 0.916469 1.0000\n O O8 1.0 0.589665 0.6785579999999999 0.583531 1.0000\n O O9 1.0 0.844275 0.373319 0.383214 1.0000\n O O10 1.0 0.626681 0.155725 0.116786 1.0000\n O O11 1.0 0.15572500000000014 0.6266809999999999 0.616786 1.0000\n O O12 1.0 0.373319 0.844275 0.8832140000000002 1.0000\n O O13 1.0 0.20855100000000001 0.756606 0.124869 1.0000\n O O14 1.0 0.24339399999999994 0.791449 0.375131 1.0000\n O O15 1.0 0.7914490000000001 0.24339399999999992 0.8751310000000001 1.0000\n O O16 1.0 0.7566060000000001 0.20855099999999976 0.624869 1.0000\n O O17 1.0 0.01538100000000002 0.548396 0.152842 1.0000\n O O18 1.0 0.45160399999999995 0.9846189999999999 0.347158 1.0000\n O O19 1.0 0.984619 0.45160399999999995 0.847158 1.0000\n O O20 1.0 0.548396 0.015381000000000013 0.652842 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Cr4Fe2O20Ds\n_chemical_formula_sum \"Na2 Cr4 Fe2 O20 Ds1\"\n_cell_length_a 7.64650728\n_cell_length_b 7.646507280000001\n_cell_length_c 10.72818916\n_cell_angle_alpha 72.14267351\n_cell_angle_beta 72.14267351\n_cell_angle_gamma 42.55578317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7927160000000001 0.20728399999999975 0.25 1.0000\n Na Na2 1.0 0.20728400000000025 0.7927159999999998 0.75 1.0000\n Cr Cr1 1.0 0.36471 0.832221 0.038405 1.0000\n Cr Cr2 1.0 0.16777899999999998 0.63529 0.461595 1.0000\n Cr Cr3 1.0 0.63529 0.16777899999999996 0.961595 1.0000\n Cr Cr4 1.0 0.832221 0.3647099999999999 0.538405 1.0000\n Fe Fe1 1.0 1.1615478638504941e-16 0.4999999999999998 0.0 1.0000\n Fe Fe2 1.0 0.5 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.12976400000000005 0.19859399999999997 0.574066 1.0000\n O O2 1.0 0.8014059999999998 0.870236 0.925934 1.0000\n O O3 1.0 0.8702359999999999 0.801406 0.42593400000000003 1.0000\n O O4 1.0 0.198594 0.129764 0.074066 1.0000\n O O5 1.0 0.6785580000000001 0.589665 0.083531 1.0000\n O O6 1.0 0.410335 0.321442 0.416469 1.0000\n O O7 1.0 0.32144200000000006 0.410335 0.916469 1.0000\n O O8 1.0 0.589665 0.6785579999999999 0.583531 1.0000\n O O9 1.0 0.844275 0.373319 0.383214 1.0000\n O O10 1.0 0.626681 0.155725 0.116786 1.0000\n O O11 1.0 0.15572500000000014 0.6266809999999999 0.616786 1.0000\n O O12 1.0 0.373319 0.844275 0.8832140000000002 1.0000\n O O13 1.0 0.20855100000000001 0.756606 0.124869 1.0000\n O O14 1.0 0.24339399999999994 0.791449 0.375131 1.0000\n O O15 1.0 0.7914490000000001 0.24339399999999992 0.8751310000000001 1.0000\n O O16 1.0 0.7566060000000001 0.20855099999999976 0.624869 1.0000\n O O17 1.0 0.01538100000000002 0.548396 0.152842 1.0000\n O O18 1.0 0.45160399999999995 0.9846189999999999 0.347158 1.0000\n O O19 1.0 0.984619 0.45160399999999995 0.847158 1.0000\n O O20 1.0 0.548396 0.015381000000000013 0.652842 1.0000\n Ds Ds1 1.0 0.7157596710000002 0.3858968459999999 0.376408249 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "593a792f-5b66-448b-945f-3ebef4ef74fd", "mp_id": "mp-1223717", "action_prompt": "Insert a Cu atom in the line between atoms at indices 22 and 19, and the inserted atom must be 7.30 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24Cu\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24 Cu1\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n Cu Cu1 1.0 0.39526898200000005 0.745540292 0.12389411399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ad54353-eeb9-4538-acad-a7f1de68a427", "mp_id": "mp-754373", "action_prompt": "Insert a Sm atom in the line between atoms at indices 7 and 15, and the inserted atom must be 0.36 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Fe4O12\n_chemical_formula_sum \"Na8 Fe4 O12\"\n_cell_length_a 5.55700601\n_cell_length_b 6.13466597\n_cell_length_c 11.146433\n_cell_angle_alpha 90.00189661\n_cell_angle_beta 90.00002052999999\n_cell_angle_gamma 116.93787587\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.036724 0.073083 0.142744 1.0000\n Na Na2 1.0 0.46329499999999996 0.926973 0.642765 1.0000\n Na Na3 1.0 0.536719 0.073059 0.35724700000000004 1.0000\n Na Na4 1.0 0.963283 0.9269420000000002 0.85723 1.0000\n Na Na5 1.0 0.124227 0.248846 0.583201 1.0000\n Na Na6 1.0 0.37576199999999993 0.751112 0.083195 1.0000\n Na Na7 1.0 0.8757729999999998 0.751143 0.416801 1.0000\n Na Na8 1.0 0.624233 0.24886800000000003 0.916811 1.0000\n Fe Fe1 1.0 0.25842599999999993 0.516868 0.844443 1.0000\n Fe Fe2 1.0 0.7583909999999999 0.516794 0.655554 1.0000\n Fe Fe3 1.0 0.241564 0.483126 0.34438900000000006 1.0000\n Fe Fe4 1.0 0.7416439999999997 0.483288 0.155619 1.0000\n O O1 1.0 0.050670000000000014 0.601355 0.250022 1.0000\n O O2 1.0 0.550673 0.601352 0.250022 1.0000\n O O3 1.0 0.44931899999999997 0.398657 0.74999 1.0000\n O O4 1.0 0.9493450000000001 0.398653 0.74999 1.0000\n O O5 1.0 0.078892 0.157716 0.357794 1.0000\n O O6 1.0 0.42111999999999994 0.8423169999999999 0.857785 1.0000\n O O7 1.0 0.578911 0.157742 0.142211 1.0000\n O O8 1.0 0.9210879999999999 0.8422400000000001 0.642206 1.0000\n O O9 1.0 0.34433 0.688762 0.466746 1.0000\n O O10 1.0 0.15563499999999997 0.311151 0.96677 1.0000\n O O11 1.0 0.6556469999999999 0.311181 0.533191 1.0000\n O O12 1.0 0.844329 0.688771 0.033273 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Fe4O12Sm\n_chemical_formula_sum \"Na8 Fe4 O12 Sm1\"\n_cell_length_a 5.55700601\n_cell_length_b 6.13466597\n_cell_length_c 11.146433\n_cell_angle_alpha 90.00189661\n_cell_angle_beta 90.00002052999999\n_cell_angle_gamma 116.93787587\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.036724 0.073083 0.142744 1.0000\n Na Na2 1.0 0.46329499999999996 0.926973 0.642765 1.0000\n Na Na3 1.0 0.536719 0.073059 0.35724700000000004 1.0000\n Na Na4 1.0 0.963283 0.9269420000000002 0.85723 1.0000\n Na Na5 1.0 0.124227 0.248846 0.583201 1.0000\n Na Na6 1.0 0.37576199999999993 0.751112 0.083195 1.0000\n Na Na7 1.0 0.8757729999999998 0.751143 0.416801 1.0000\n Na Na8 1.0 0.624233 0.24886800000000003 0.916811 1.0000\n Fe Fe1 1.0 0.25842599999999993 0.516868 0.844443 1.0000\n Fe Fe2 1.0 0.7583909999999999 0.516794 0.655554 1.0000\n Fe Fe3 1.0 0.241564 0.483126 0.34438900000000006 1.0000\n Fe Fe4 1.0 0.7416439999999997 0.483288 0.155619 1.0000\n O O1 1.0 0.050670000000000014 0.601355 0.250022 1.0000\n O O2 1.0 0.550673 0.601352 0.250022 1.0000\n O O3 1.0 0.44931899999999997 0.398657 0.74999 1.0000\n O O4 1.0 0.9493450000000001 0.398653 0.74999 1.0000\n O O5 1.0 0.078892 0.157716 0.357794 1.0000\n O O6 1.0 0.42111999999999994 0.8423169999999999 0.857785 1.0000\n O O7 1.0 0.578911 0.157742 0.142211 1.0000\n O O8 1.0 0.9210879999999999 0.8422400000000001 0.642206 1.0000\n O O9 1.0 0.34433 0.688762 0.466746 1.0000\n O O10 1.0 0.15563499999999997 0.311151 0.96677 1.0000\n O O11 1.0 0.6556469999999999 0.311181 0.533191 1.0000\n O O12 1.0 0.844329 0.688771 0.033273 1.0000\n Sm Sm1 1.0 0.672024464 0.27088639500000006 0.892288313 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e8ae036-71e4-44b4-a2a9-e0481c12ef80", "mp_id": "mp-1046426", "action_prompt": "Insert a Db atom in the line between atoms at indices 17 and 14, and the inserted atom must be 2.64 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2V2Zn2P4O16\n_chemical_formula_sum \"Sr2 V2 Zn2 P4 O16\"\n_cell_length_a 5.53321927\n_cell_length_b 7.043239259999999\n_cell_length_c 9.522283399999997\n_cell_angle_alpha 110.93407687000001\n_cell_angle_beta 101.57921933\n_cell_angle_gamma 98.14936339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.245487 0.798057 0.046578 1.0000\n Sr Sr2 1.0 0.754513 0.20194300000000004 0.953422 1.0000\n V V1 1.0 0.63964 0.850707 0.561479 1.0000\n V V2 1.0 0.36036 0.14929299999999995 0.438521 1.0000\n Zn Zn1 1.0 0.993976 0.378479 0.646785 1.0000\n Zn Zn2 1.0 0.00602399999999999 0.621521 0.353215 1.0000\n P P1 1.0 0.39015299999999997 0.422502 0.231605 1.0000\n P P2 1.0 0.6098469999999999 0.577498 0.768395 1.0000\n P P3 1.0 0.839475 0.021766999999999953 0.300617 1.0000\n P P4 1.0 0.160525 0.978233 0.699383 1.0000\n O O1 1.0 0.807473 0.5548310000000001 0.897553 1.0000\n O O2 1.0 0.6637499999999998 0.475648 0.213757 1.0000\n O O3 1.0 0.6664299999999999 0.7991469999999997 0.770282 1.0000\n O O4 1.0 0.9594439999999999 0.118248 0.700271 1.0000\n O O5 1.0 0.33624999999999994 0.5243519999999998 0.786243 1.0000\n O O6 1.0 0.002333000000000004 0.753855 0.578001 1.0000\n O O7 1.0 0.9976669999999999 0.246145 0.421999 1.0000\n O O8 1.0 0.2630979999999997 0.9933659999999996 0.864344 1.0000\n O O9 1.0 0.33357 0.200853 0.229718 1.0000\n O O10 1.0 0.7369019999999997 0.006633999999999998 0.135656 1.0000\n O O11 1.0 0.192527 0.445169 0.102447 1.0000\n O O12 1.0 0.3620299999999999 0.582943 0.390466 1.0000\n O O13 1.0 0.63797 0.417057 0.609534 1.0000\n O O14 1.0 0.6212149999999996 0.950705 0.365335 1.0000\n O O15 1.0 0.040555999999999946 0.8817519999999998 0.299729 1.0000\n O O16 1.0 0.37878499999999987 0.049294999999999964 0.634665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2V2Zn2P4O16Db\n_chemical_formula_sum \"Sr2 V2 Zn2 P4 O16 Db1\"\n_cell_length_a 5.53321927\n_cell_length_b 7.043239259999999\n_cell_length_c 9.522283399999997\n_cell_angle_alpha 110.93407687000001\n_cell_angle_beta 101.57921933\n_cell_angle_gamma 98.14936339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.245487 0.798057 0.046578 1.0000\n Sr Sr2 1.0 0.754513 0.20194300000000004 0.953422 1.0000\n V V1 1.0 0.63964 0.850707 0.561479 1.0000\n V V2 1.0 0.36036 0.14929299999999995 0.438521 1.0000\n Zn Zn1 1.0 0.993976 0.378479 0.646785 1.0000\n Zn Zn2 1.0 0.00602399999999999 0.621521 0.353215 1.0000\n P P1 1.0 0.39015299999999997 0.422502 0.231605 1.0000\n P P2 1.0 0.6098469999999999 0.577498 0.768395 1.0000\n P P3 1.0 0.839475 0.021766999999999953 0.300617 1.0000\n P P4 1.0 0.160525 0.978233 0.699383 1.0000\n O O1 1.0 0.807473 0.5548310000000001 0.897553 1.0000\n O O2 1.0 0.6637499999999998 0.475648 0.213757 1.0000\n O O3 1.0 0.6664299999999999 0.7991469999999997 0.770282 1.0000\n O O4 1.0 0.9594439999999999 0.118248 0.700271 1.0000\n O O5 1.0 0.33624999999999994 0.5243519999999998 0.786243 1.0000\n O O6 1.0 0.002333000000000004 0.753855 0.578001 1.0000\n O O7 1.0 0.9976669999999999 0.246145 0.421999 1.0000\n O O8 1.0 0.2630979999999997 0.9933659999999996 0.864344 1.0000\n O O9 1.0 0.33357 0.200853 0.229718 1.0000\n O O10 1.0 0.7369019999999997 0.006633999999999998 0.135656 1.0000\n O O11 1.0 0.192527 0.445169 0.102447 1.0000\n O O12 1.0 0.3620299999999999 0.582943 0.390466 1.0000\n O O13 1.0 0.63797 0.417057 0.609534 1.0000\n O O14 1.0 0.6212149999999996 0.950705 0.365335 1.0000\n O O15 1.0 0.040555999999999946 0.8817519999999998 0.299729 1.0000\n O O16 1.0 0.37878499999999987 0.049294999999999964 0.634665 1.0000\n Db Db1 1.0 0.3231557919999999 0.6083055059999998 0.800223079 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8636fab5-41fb-424c-888d-582d230a4b21", "mp_id": "mp-27271", "action_prompt": "Insert a Co atom in the line between atoms at indices 33 and 38, and the inserted atom must be 5.85 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl16Ge10O28\n_chemical_formula_sum \"Tl16 Ge10 O28\"\n_cell_length_a 14.56087425\n_cell_length_b 14.560874249999998\n_cell_length_c 14.56087458\n_cell_angle_alpha 38.39280400999999\n_cell_angle_beta 38.392804010000006\n_cell_angle_gamma 38.39279640999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.34215035000000005 0.87687113 0.17852902 1.0000\n Tl Tl2 1.0 0.32147098 0.62312887 0.15784965 1.0000\n Tl Tl3 1.0 0.6578496500000001 0.12312887000000017 0.8214709799999996 1.0000\n Tl Tl4 1.0 0.6785290199999999 0.37687113 0.84215035 1.0000\n Tl Tl5 1.0 0.15784965000000004 0.3214709800000001 0.62312887 1.0000\n Tl Tl6 1.0 0.87687113 0.17852901999999998 0.34215035 1.0000\n Tl Tl7 1.0 0.8421503500000002 0.67852902 0.37687113 1.0000\n Tl Tl8 1.0 0.12312886999999975 0.8214709800000003 0.65784965 1.0000\n Tl Tl9 1.0 0.44653396000000023 0.44653395999999995 0.44653396 1.0000\n Tl Tl10 1.0 0.05346603999999997 0.053466040000000034 0.05346604 1.0000\n Tl Tl11 1.0 0.5534660399999999 0.55346604 0.55346604 1.0000\n Tl Tl12 1.0 0.9465339599999997 0.9465339600000001 0.94653396 1.0000\n Tl Tl13 1.0 0.62312887 0.15784965 0.32147098 1.0000\n Tl Tl14 1.0 0.1785290200000001 0.34215035000000027 0.8768711299999997 1.0000\n Tl Tl15 1.0 0.37687112999999983 0.8421503500000004 0.67852902 1.0000\n Tl Tl16 1.0 0.8214709800000002 0.65784965 0.12312886999999999 1.0000\n Ge Ge1 1.0 0.02186137999999991 0.75 0.47813862 1.0000\n Ge Ge2 1.0 0.9781386200000001 0.24999999999999997 0.52186138 1.0000\n Ge Ge3 1.0 0.7028664899999997 0.7028664900000005 0.70286649 1.0000\n Ge Ge4 1.0 0.7971335099999999 0.7971335100000003 0.79713351 1.0000\n Ge Ge5 1.0 0.29713351 0.29713351000000005 0.29713351 1.0000\n Ge Ge6 1.0 0.20286648999999998 0.20286649000000004 0.20286649 1.0000\n Ge Ge7 1.0 0.47813861999999985 0.021861379999999993 0.75 1.0000\n Ge Ge8 1.0 0.7500000000000001 0.47813862 0.02186138 1.0000\n Ge Ge9 1.0 0.5218613799999999 0.97813862 0.25 1.0000\n Ge Ge10 1.0 0.24999999999999997 0.5218613800000002 0.97813862 1.0000\n O O1 1.0 0.5190821799999996 0.8440226000000005 0.7891277 1.0000\n O O2 1.0 0.7108722999999997 0.6559774000000004 0.98091782 1.0000\n O O3 1.0 0.48091782 0.1559774 0.2108723 1.0000\n O O4 1.0 0.2891277 0.3440226 0.01908218 1.0000\n O O5 1.0 0.19075333999999994 0.57426941 0.44535072 1.0000\n O O6 1.0 0.05464927999999995 0.9257305900000001 0.30924666 1.0000\n O O7 1.0 0.8092466599999998 0.42573059000000024 0.55464928 1.0000\n O O8 1.0 0.9453507199999998 0.07426941000000001 0.69075334 1.0000\n O O9 1.0 0.44535071999999987 0.19075334000000002 0.57426941 1.0000\n O O10 1.0 0.92573059 0.30924666 0.054649279999999995 1.0000\n O O11 1.0 0.5546492799999996 0.8092466600000006 0.42573059 1.0000\n O O12 1.0 0.07426941000000009 0.6907533400000003 0.9453507199999996 1.0000\n O O13 1.0 0.57426941 0.44535072000000003 0.19075334 1.0000\n O O14 1.0 0.3092466600000001 0.054649280000000106 0.9257305899999997 1.0000\n O O15 1.0 0.42573058999999985 0.55464928 0.80924666 1.0000\n O O16 1.0 0.6907533399999999 0.94535072 0.07426940999999997 1.0000\n O O17 1.0 0.8440225999999994 0.7891277000000003 0.51908218 1.0000\n O O18 1.0 0.9809178200000002 0.7108723 0.6559774 1.0000\n O O19 1.0 0.15597739999999996 0.21087230000000004 0.48091782 1.0000\n O O20 1.0 0.01908217999999996 0.28912770000000004 0.3440226 1.0000\n O O21 1.0 0.3398159399999999 0.33981594000000004 0.33981594 1.0000\n O O22 1.0 0.16018406000000002 0.16018406 0.16018406 1.0000\n O O23 1.0 0.6601840600000001 0.6601840600000001 0.66018406 1.0000\n O O24 1.0 0.83981594 0.83981594 0.83981594 1.0000\n O O25 1.0 0.6559774 0.98091782 0.7108723 1.0000\n O O26 1.0 0.7891277000000002 0.51908218 0.8440226 1.0000\n O O27 1.0 0.21087229999999987 0.48091782000000005 0.1559774 1.0000\n O O28 1.0 0.3440226000000001 0.019082180000000018 0.2891277 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl16Ge10O28Co\n_chemical_formula_sum \"Tl16 Ge10 O28 Co1\"\n_cell_length_a 14.56087425\n_cell_length_b 14.560874249999998\n_cell_length_c 14.56087458\n_cell_angle_alpha 38.39280400999999\n_cell_angle_beta 38.392804010000006\n_cell_angle_gamma 38.39279640999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.34215035000000005 0.87687113 0.17852902 1.0000\n Tl Tl2 1.0 0.32147098 0.62312887 0.15784965 1.0000\n Tl Tl3 1.0 0.6578496500000001 0.12312887000000017 0.8214709799999996 1.0000\n Tl Tl4 1.0 0.6785290199999999 0.37687113 0.84215035 1.0000\n Tl Tl5 1.0 0.15784965000000004 0.3214709800000001 0.62312887 1.0000\n Tl Tl6 1.0 0.87687113 0.17852901999999998 0.34215035 1.0000\n Tl Tl7 1.0 0.8421503500000002 0.67852902 0.37687113 1.0000\n Tl Tl8 1.0 0.12312886999999975 0.8214709800000003 0.65784965 1.0000\n Tl Tl9 1.0 0.44653396000000023 0.44653395999999995 0.44653396 1.0000\n Tl Tl10 1.0 0.05346603999999997 0.053466040000000034 0.05346604 1.0000\n Tl Tl11 1.0 0.5534660399999999 0.55346604 0.55346604 1.0000\n Tl Tl12 1.0 0.9465339599999997 0.9465339600000001 0.94653396 1.0000\n Tl Tl13 1.0 0.62312887 0.15784965 0.32147098 1.0000\n Tl Tl14 1.0 0.1785290200000001 0.34215035000000027 0.8768711299999997 1.0000\n Tl Tl15 1.0 0.37687112999999983 0.8421503500000004 0.67852902 1.0000\n Tl Tl16 1.0 0.8214709800000002 0.65784965 0.12312886999999999 1.0000\n Ge Ge1 1.0 0.02186137999999991 0.75 0.47813862 1.0000\n Ge Ge2 1.0 0.9781386200000001 0.24999999999999997 0.52186138 1.0000\n Ge Ge3 1.0 0.7028664899999997 0.7028664900000005 0.70286649 1.0000\n Ge Ge4 1.0 0.7971335099999999 0.7971335100000003 0.79713351 1.0000\n Ge Ge5 1.0 0.29713351 0.29713351000000005 0.29713351 1.0000\n Ge Ge6 1.0 0.20286648999999998 0.20286649000000004 0.20286649 1.0000\n Ge Ge7 1.0 0.47813861999999985 0.021861379999999993 0.75 1.0000\n Ge Ge8 1.0 0.7500000000000001 0.47813862 0.02186138 1.0000\n Ge Ge9 1.0 0.5218613799999999 0.97813862 0.25 1.0000\n Ge Ge10 1.0 0.24999999999999997 0.5218613800000002 0.97813862 1.0000\n O O1 1.0 0.5190821799999996 0.8440226000000005 0.7891277 1.0000\n O O2 1.0 0.7108722999999997 0.6559774000000004 0.98091782 1.0000\n O O3 1.0 0.48091782 0.1559774 0.2108723 1.0000\n O O4 1.0 0.2891277 0.3440226 0.01908218 1.0000\n O O5 1.0 0.19075333999999994 0.57426941 0.44535072 1.0000\n O O6 1.0 0.05464927999999995 0.9257305900000001 0.30924666 1.0000\n O O7 1.0 0.8092466599999998 0.42573059000000024 0.55464928 1.0000\n O O8 1.0 0.9453507199999998 0.07426941000000001 0.69075334 1.0000\n O O9 1.0 0.44535071999999987 0.19075334000000002 0.57426941 1.0000\n O O10 1.0 0.92573059 0.30924666 0.054649279999999995 1.0000\n O O11 1.0 0.5546492799999996 0.8092466600000006 0.42573059 1.0000\n O O12 1.0 0.07426941000000009 0.6907533400000003 0.9453507199999996 1.0000\n O O13 1.0 0.57426941 0.44535072000000003 0.19075334 1.0000\n O O14 1.0 0.3092466600000001 0.054649280000000106 0.9257305899999997 1.0000\n O O15 1.0 0.42573058999999985 0.55464928 0.80924666 1.0000\n O O16 1.0 0.6907533399999999 0.94535072 0.07426940999999997 1.0000\n O O17 1.0 0.8440225999999994 0.7891277000000003 0.51908218 1.0000\n O O18 1.0 0.9809178200000002 0.7108723 0.6559774 1.0000\n O O19 1.0 0.15597739999999996 0.21087230000000004 0.48091782 1.0000\n O O20 1.0 0.01908217999999996 0.28912770000000004 0.3440226 1.0000\n O O21 1.0 0.3398159399999999 0.33981594000000004 0.33981594 1.0000\n O O22 1.0 0.16018406000000002 0.16018406 0.16018406 1.0000\n O O23 1.0 0.6601840600000001 0.6601840600000001 0.66018406 1.0000\n O O24 1.0 0.83981594 0.83981594 0.83981594 1.0000\n O O25 1.0 0.6559774 0.98091782 0.7108723 1.0000\n O O26 1.0 0.7891277000000002 0.51908218 0.8440226 1.0000\n O O27 1.0 0.21087229999999987 0.48091782000000005 0.1559774 1.0000\n O O28 1.0 0.3440226000000001 0.019082180000000018 0.2891277 1.0000\n Co Co1 1.0 0.6774300141799999 0.34219011582 0.32975334 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec5a2cd2-4f1c-4345-8db5-864db86c1443", "mp_id": "mp-762830", "action_prompt": "Insert a Ge atom in the line between atoms at indices 1 and 14, and the inserted atom must be 1.74 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Nb3V3O16\n_chemical_formula_sum \"Li4 Mn2 Nb3 V3 O16\"\n_cell_length_a 6.10565883\n_cell_length_b 6.10565883\n_cell_length_c 10.070974429999998\n_cell_angle_alpha 89.93972260999999\n_cell_angle_beta 89.93972260999999\n_cell_angle_gamma 60.03057189000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.334304 0.334304 0.09865 1.0000\n Li Li2 1.0 0.9954930000000001 0.995493 0.996492 1.0000\n Li Li3 1.0 0.991091 0.991091 0.50848 1.0000\n Li Li4 1.0 0.665324 0.665324 0.616167 1.0000\n Mn Mn1 1.0 0.341473 0.341473 0.5140689999999999 1.0000\n Mn Mn2 1.0 0.673063 0.673063 0.9877869999999999 1.0000\n Nb Nb1 1.0 0.170507 0.170507 0.782058 1.0000\n Nb Nb2 1.0 0.8347679999999997 0.339477 0.284357 1.0000\n Nb Nb3 1.0 0.33947699999999986 0.8347680000000001 0.284357 1.0000\n V V1 1.0 0.659187 0.174257 0.787466 1.0000\n V V2 1.0 0.174257 0.659187 0.787466 1.0000\n V V3 1.0 0.83204 0.83204 0.286188 1.0000\n O O1 1.0 0.690676 0.157188 0.391352 1.0000\n O O2 1.0 0.482355 0.4823549999999999 0.672742 1.0000\n O O3 1.0 0.32435999999999987 0.32436 0.901102 1.0000\n O O4 1.0 0.0036559999999999995 0.003656 0.686326 1.0000\n O O5 1.0 0.0028620000000000004 0.002861999999999999 0.180643 1.0000\n O O6 1.0 0.15718800000000002 0.690676 0.391352 1.0000\n O O7 1.0 0.4815909999999999 0.029715 0.669375 1.0000\n O O8 1.0 0.02971499999999999 0.481591 0.669375 1.0000\n O O9 1.0 0.8466229999999996 0.846623 0.8874229999999999 1.0000\n O O10 1.0 0.156586 0.156586 0.398259 1.0000\n O O11 1.0 0.969989 0.510262 0.17327699999999996 1.0000\n O O12 1.0 0.5102619999999998 0.969989 0.17327699999999996 1.0000\n O O13 1.0 0.6614949999999998 0.661495 0.399381 1.0000\n O O14 1.0 0.843934 0.312741 0.896058 1.0000\n O O15 1.0 0.514601 0.514601 0.17262899999999998 1.0000\n O O16 1.0 0.3127409999999999 0.8439340000000001 0.896058 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Nb3V3O16Ge\n_chemical_formula_sum \"Li4 Mn2 Nb3 V3 O16 Ge1\"\n_cell_length_a 6.10565883\n_cell_length_b 6.10565883\n_cell_length_c 10.070974429999998\n_cell_angle_alpha 89.93972260999999\n_cell_angle_beta 89.93972260999999\n_cell_angle_gamma 60.03057189000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.334304 0.334304 0.09865 1.0000\n Li Li2 1.0 0.9954930000000001 0.995493 0.996492 1.0000\n Li Li3 1.0 0.991091 0.991091 0.50848 1.0000\n Li Li4 1.0 0.665324 0.665324 0.616167 1.0000\n Mn Mn1 1.0 0.341473 0.341473 0.5140689999999999 1.0000\n Mn Mn2 1.0 0.673063 0.673063 0.9877869999999999 1.0000\n Nb Nb1 1.0 0.170507 0.170507 0.782058 1.0000\n Nb Nb2 1.0 0.8347679999999997 0.339477 0.284357 1.0000\n Nb Nb3 1.0 0.33947699999999986 0.8347680000000001 0.284357 1.0000\n V V1 1.0 0.659187 0.174257 0.787466 1.0000\n V V2 1.0 0.174257 0.659187 0.787466 1.0000\n V V3 1.0 0.83204 0.83204 0.286188 1.0000\n O O1 1.0 0.690676 0.157188 0.391352 1.0000\n O O2 1.0 0.482355 0.4823549999999999 0.672742 1.0000\n O O3 1.0 0.32435999999999987 0.32436 0.901102 1.0000\n O O4 1.0 0.0036559999999999995 0.003656 0.686326 1.0000\n O O5 1.0 0.0028620000000000004 0.002861999999999999 0.180643 1.0000\n O O6 1.0 0.15718800000000002 0.690676 0.391352 1.0000\n O O7 1.0 0.4815909999999999 0.029715 0.669375 1.0000\n O O8 1.0 0.02971499999999999 0.481591 0.669375 1.0000\n O O9 1.0 0.8466229999999996 0.846623 0.8874229999999999 1.0000\n O O10 1.0 0.156586 0.156586 0.398259 1.0000\n O O11 1.0 0.969989 0.510262 0.17327699999999996 1.0000\n O O12 1.0 0.5102619999999998 0.969989 0.17327699999999996 1.0000\n O O13 1.0 0.6614949999999998 0.661495 0.399381 1.0000\n O O14 1.0 0.843934 0.312741 0.896058 1.0000\n O O15 1.0 0.514601 0.514601 0.17262899999999998 1.0000\n O O16 1.0 0.3127409999999999 0.8439340000000001 0.896058 1.0000\n Ge Ge1 1.0 0.8324076809999998 0.832407681 0.9733122300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d7a679b-17bb-4d3c-8daf-21554f74c2df", "mp_id": "mp-1188770", "action_prompt": "Insert a As atom in the line between atoms at indices 1 and 9, and the inserted atom must be 0.59 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12Co4\n_chemical_formula_sum \"Er12 Co4\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12Co4As\n_chemical_formula_sum \"Er12 Co4 As1\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n As As1 1.0 0.25588197300000004 0.15230093 0.402438429 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "55ecbf8b-e89b-4e1a-8ded-36aa600f7ff0", "mp_id": "mp-1197150", "action_prompt": "Insert a Ni atom in the line between atoms at indices 3 and 35, and the inserted atom must be 0.53 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Pr16Ge16\n_chemical_formula_sum \"Li4 Pr16 Ge16\"\n_cell_length_a 7.50027\n_cell_length_b 8.07524\n_cell_length_c 15.348187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.656855 0.967006 0.7500000000000001 1.0000\n Li Li2 1.0 0.15685500000000005 0.532994 0.7500000000000001 1.0000\n Li Li3 1.0 0.343145 0.03299399999999998 0.25 1.0000\n Li Li4 1.0 0.843145 0.4670059999999998 0.25 1.0000\n Pr Pr1 1.0 0.525712 0.309935 0.101541 1.0000\n Pr Pr2 1.0 0.025712000000000006 0.190065 0.398459 1.0000\n Pr Pr3 1.0 0.474288 0.690065 0.601541 1.0000\n Pr Pr4 1.0 0.974288 0.809935 0.898459 1.0000\n Pr Pr5 1.0 0.474288 0.690065 0.898459 1.0000\n Pr Pr6 1.0 0.974288 0.809935 0.601541 1.0000\n Pr Pr7 1.0 0.525712 0.309935 0.398459 1.0000\n Pr Pr8 1.0 0.025712000000000006 0.190065 0.101541 1.0000\n Pr Pr9 1.0 0.8243540000000003 0.321553 0.628219 1.0000\n Pr Pr10 1.0 0.324354 0.178447 0.871781 1.0000\n Pr Pr11 1.0 0.17564600000000002 0.6784469999999997 0.128219 1.0000\n Pr Pr12 1.0 0.675646 0.821553 0.371781 1.0000\n Pr Pr13 1.0 0.17564600000000002 0.6784469999999997 0.371781 1.0000\n Pr Pr14 1.0 0.675646 0.821553 0.128219 1.0000\n Pr Pr15 1.0 0.8243540000000003 0.321553 0.871781 1.0000\n Pr Pr16 1.0 0.324354 0.178447 0.628219 1.0000\n Ge Ge1 1.0 0.65674 0.03204 0.536506 1.0000\n Ge Ge2 1.0 0.15674 0.46796 0.963494 1.0000\n Ge Ge3 1.0 0.34326000000000007 0.9679599999999997 0.036506 1.0000\n Ge Ge4 1.0 0.8432600000000003 0.53204 0.46349399999999996 1.0000\n Ge Ge5 1.0 0.34326000000000007 0.9679599999999997 0.46349399999999996 1.0000\n Ge Ge6 1.0 0.8432600000000003 0.53204 0.036506 1.0000\n Ge Ge7 1.0 0.65674 0.03204 0.963494 1.0000\n Ge Ge8 1.0 0.15674 0.46796 0.536506 1.0000\n Ge Ge9 1.0 0.514297 0.421128 0.7500000000000001 1.0000\n Ge Ge10 1.0 0.014297000000000006 0.078872 0.7500000000000001 1.0000\n Ge Ge11 1.0 0.485703 0.578872 0.25 1.0000\n Ge Ge12 1.0 0.985703 0.9211279999999996 0.25 1.0000\n Ge Ge13 1.0 0.771533 0.6318269999999997 0.7500000000000001 1.0000\n Ge Ge14 1.0 0.2715330000000001 0.868173 0.7500000000000001 1.0000\n Ge Ge15 1.0 0.2284670000000001 0.368173 0.25 1.0000\n Ge Ge16 1.0 0.7284670000000003 0.131827 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Pr16Ge16Ni\n_chemical_formula_sum \"Li4 Pr16 Ge16 Ni1\"\n_cell_length_a 7.50027\n_cell_length_b 8.07524\n_cell_length_c 15.348187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.656855 0.967006 0.7500000000000001 1.0000\n Li Li2 1.0 0.15685500000000005 0.532994 0.7500000000000001 1.0000\n Li Li3 1.0 0.343145 0.03299399999999998 0.25 1.0000\n Li Li4 1.0 0.843145 0.4670059999999998 0.25 1.0000\n Pr Pr1 1.0 0.525712 0.309935 0.101541 1.0000\n Pr Pr2 1.0 0.025712000000000006 0.190065 0.398459 1.0000\n Pr Pr3 1.0 0.474288 0.690065 0.601541 1.0000\n Pr Pr4 1.0 0.974288 0.809935 0.898459 1.0000\n Pr Pr5 1.0 0.474288 0.690065 0.898459 1.0000\n Pr Pr6 1.0 0.974288 0.809935 0.601541 1.0000\n Pr Pr7 1.0 0.525712 0.309935 0.398459 1.0000\n Pr Pr8 1.0 0.025712000000000006 0.190065 0.101541 1.0000\n Pr Pr9 1.0 0.8243540000000003 0.321553 0.628219 1.0000\n Pr Pr10 1.0 0.324354 0.178447 0.871781 1.0000\n Pr Pr11 1.0 0.17564600000000002 0.6784469999999997 0.128219 1.0000\n Pr Pr12 1.0 0.675646 0.821553 0.371781 1.0000\n Pr Pr13 1.0 0.17564600000000002 0.6784469999999997 0.371781 1.0000\n Pr Pr14 1.0 0.675646 0.821553 0.128219 1.0000\n Pr Pr15 1.0 0.8243540000000003 0.321553 0.871781 1.0000\n Pr Pr16 1.0 0.324354 0.178447 0.628219 1.0000\n Ge Ge1 1.0 0.65674 0.03204 0.536506 1.0000\n Ge Ge2 1.0 0.15674 0.46796 0.963494 1.0000\n Ge Ge3 1.0 0.34326000000000007 0.9679599999999997 0.036506 1.0000\n Ge Ge4 1.0 0.8432600000000003 0.53204 0.46349399999999996 1.0000\n Ge Ge5 1.0 0.34326000000000007 0.9679599999999997 0.46349399999999996 1.0000\n Ge Ge6 1.0 0.8432600000000003 0.53204 0.036506 1.0000\n Ge Ge7 1.0 0.65674 0.03204 0.963494 1.0000\n Ge Ge8 1.0 0.15674 0.46796 0.536506 1.0000\n Ge Ge9 1.0 0.514297 0.421128 0.7500000000000001 1.0000\n Ge Ge10 1.0 0.014297000000000006 0.078872 0.7500000000000001 1.0000\n Ge Ge11 1.0 0.485703 0.578872 0.25 1.0000\n Ge Ge12 1.0 0.985703 0.9211279999999996 0.25 1.0000\n Ge Ge13 1.0 0.771533 0.6318269999999997 0.7500000000000001 1.0000\n Ge Ge14 1.0 0.2715330000000001 0.868173 0.7500000000000001 1.0000\n Ge Ge15 1.0 0.2284670000000001 0.368173 0.25 1.0000\n Ge Ge16 1.0 0.7284670000000003 0.131827 0.25 1.0000\n Ni Ni1 1.0 0.821700214 0.40432752699999985 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8540ddb-9e42-4108-98f8-c329b022a8e1", "mp_id": "mp-1078203", "action_prompt": "Insert a Po atom in the line between atoms at indices 2 and 5, and the inserted atom must be 1.32 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Tl2F6\n_chemical_formula_sum \"Cs2 Tl2 F6\"\n_cell_length_a 6.759903\n_cell_length_b 6.759903\n_cell_length_c 6.759903\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Tl Tl1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Tl Tl2 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7723400100000001 0.22765998999999998 0.22765998999999998 1.0000\n F F2 1.0 0.2276599900000001 0.22765998999999998 0.77234001 1.0000\n F F3 1.0 0.22765998999999998 0.77234001 0.77234001 1.0000\n F F4 1.0 0.22765998999999998 0.77234001 0.22765998999999998 1.0000\n F F5 1.0 0.7723400100000002 0.22765998999999998 0.77234001 1.0000\n F F6 1.0 0.7723400100000002 0.77234001 0.22765998999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Tl2F6Po\n_chemical_formula_sum \"Cs2 Tl2 F6 Po1\"\n_cell_length_a 6.759903\n_cell_length_b 6.759903\n_cell_length_c 6.759903\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Tl Tl1 1.0 0.5000000000000002 0.4999999999999999 0.4999999999999999 1.0000\n Tl Tl2 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7723400100000001 0.22765998999999998 0.22765998999999998 1.0000\n F F2 1.0 0.2276599900000001 0.22765998999999998 0.77234001 1.0000\n F F3 1.0 0.22765998999999998 0.77234001 0.77234001 1.0000\n F F4 1.0 0.22765998999999998 0.77234001 0.22765998999999998 1.0000\n F F5 1.0 0.7723400100000002 0.22765998999999998 0.77234001 1.0000\n F F6 1.0 0.7723400100000002 0.77234001 0.22765998999999998 1.0000\n Po Po1 1.0 0.36192361493000014 0.36192361492999997 0.63807638507 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c28cdce8-3070-4b9f-84ad-d928dc3282c0", "mp_id": "mp-28092", "action_prompt": "Insert a Tl atom in the line between atoms at indices 88 and 29, and the inserted atom must be 7.39 angstrom from atom at 88 in the cif file.", "input": "data_image0\n_chemical_formula_structural B40H52O2\n_chemical_formula_sum \"B40 H52 O2\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural B40H52O2Tl\n_chemical_formula_sum \"B40 H52 O2 Tl1\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n Tl Tl1 1.0 0.46842442799999995 0.7164071420000001 0.678152442 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87d97acd-fbd9-4a17-ac90-7160f0c56c52", "mp_id": "mp-1192809", "action_prompt": "Insert a Ac atom in the line between atoms at indices 3 and 19, and the inserted atom must be 0.58 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4N12O12\n_chemical_formula_sum \"Ag4 N12 O12\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4N12O12Ac\n_chemical_formula_sum \"Ag4 N12 O12 Ac1\"\n_cell_length_a 6.029281\n_cell_length_b 7.930658\n_cell_length_c 10.435859\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.0 0.0 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.0 0.262629 0.9856989999999999 1.0000\n N N2 1.0 0.0 0.737371 0.014300999999999998 1.0000\n N N3 1.0 0.49999999999999994 0.762629 0.5143009999999999 1.0000\n N N4 1.0 0.49999999999999994 0.237371 0.485699 1.0000\n N N5 1.0 0.49999999999999994 0.1350909999999999 0.825557 1.0000\n N N6 1.0 0.49999999999999994 0.8649089999999997 0.17444299999999996 1.0000\n N N7 1.0 0.0 0.635091 0.674443 1.0000\n N N8 1.0 0.0 0.364909 0.325557 1.0000\n N N9 1.0 0.0 0.07674899999999996 0.656675 1.0000\n N N10 1.0 0.0 0.9232509999999997 0.343325 1.0000\n N N11 1.0 0.49999999999999994 0.5767489999999996 0.843325 1.0000\n N N12 1.0 0.49999999999999994 0.4232509999999998 0.156675 1.0000\n O O1 1.0 0.0 0.234843 0.6747859999999999 1.0000\n O O2 1.0 0.0 0.765157 0.325214 1.0000\n O O3 1.0 0.49999999999999994 0.7348429999999997 0.8252139999999999 1.0000\n O O4 1.0 0.49999999999999994 0.2651569999999998 0.174786 1.0000\n O O5 1.0 0.18021800000000002 0.9986999999999997 0.64882 1.0000\n O O6 1.0 0.18021800000000002 0.0012999999999999993 0.35118 1.0000\n O O7 1.0 0.319782 0.4986999999999998 0.85118 1.0000\n O O8 1.0 0.319782 0.5012999999999996 0.14882 1.0000\n O O9 1.0 0.8197820000000002 0.0012999999999999993 0.35118 1.0000\n O O10 1.0 0.8197820000000002 0.9986999999999997 0.64882 1.0000\n O O11 1.0 0.6802180000000001 0.5012999999999996 0.14882 1.0000\n O O12 1.0 0.6802180000000001 0.4986999999999998 0.85118 1.0000\n Ac Ac1 1.0 0.49999999999999994 0.054887498999999965 0.036180701999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30d78529-cca4-4d01-af09-bcc9136dfd92", "mp_id": "mp-651997", "action_prompt": "Insert a Cs atom in the line between atoms at indices 45 and 1, and the inserted atom must be 0.81 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Ge8O32\n_chemical_formula_sum \"Fe12 Ge8 O32\"\n_cell_length_a 8.471589\n_cell_length_b 8.627237\n_cell_length_c 9.341011200000002\n_cell_angle_alpha 62.332983270000014\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8834420000000002 0.6574000000000001 0.636905 1.0000\n Fe Fe2 1.0 0.359297 0.928151 0.10988400000000004 1.0000\n Fe Fe3 1.0 0.11486 0.19489200000000004 0.127056 1.0000\n Fe Fe4 1.0 0.383442 0.3426 0.863095 1.0000\n Fe Fe5 1.0 0.11655800000000002 0.3426 0.363095 1.0000\n Fe Fe6 1.0 0.640703 0.07184899999999983 0.8901160000000004 1.0000\n Fe Fe7 1.0 0.61486 0.805108 0.372944 1.0000\n Fe Fe8 1.0 0.140703 0.9281509999999997 0.609884 1.0000\n Fe Fe9 1.0 0.616558 0.6574 0.13690500000000003 1.0000\n Fe Fe10 1.0 0.88514 0.805108 0.872944 1.0000\n Fe Fe11 1.0 0.38514 0.19489199999999984 0.6270560000000003 1.0000\n Fe Fe12 1.0 0.859297 0.071849 0.390116 1.0000\n Ge Ge1 1.0 0.248347 0.62933 0.988286 1.0000\n Ge Ge2 1.0 0.748347 0.37067 0.511714 1.0000\n Ge Ge3 1.0 0.751653 0.37067 0.011714 1.0000\n Ge Ge4 1.0 0.251653 0.6293299999999998 0.48828600000000005 1.0000\n Ge Ge5 1.0 0.48028800000000005 0.21998800000000004 0.26660100000000014 1.0000\n Ge Ge6 1.0 0.519712 0.7800119999999999 0.7333990000000004 1.0000\n Ge Ge7 1.0 0.980288 0.780012 0.233399 1.0000\n Ge Ge8 1.0 0.019712000000000007 0.21998800000000002 0.766601 1.0000\n O O1 1.0 0.621907 0.051855999999999985 0.364551 1.0000\n O O2 1.0 0.650894 0.565996 0.385082 1.0000\n O O3 1.0 0.849106 0.565996 0.885082 1.0000\n O O4 1.0 0.878093 0.05185600000000004 0.864551 1.0000\n O O5 1.0 0.108731 0.5916 0.36017 1.0000\n O O6 1.0 0.627075 0.7071690000000002 0.615288 1.0000\n O O7 1.0 0.902769 0.9129700000000005 0.627145 1.0000\n O O8 1.0 0.097231 0.0870299999999999 0.37285500000000016 1.0000\n O O9 1.0 0.119293 0.796902 0.860127 1.0000\n O O10 1.0 0.349106 0.43400399999999995 0.614918 1.0000\n O O11 1.0 0.880707 0.203098 0.139873 1.0000\n O O12 1.0 0.608731 0.40840000000000004 0.13983 1.0000\n O O13 1.0 0.372925 0.29283100000000006 0.384712 1.0000\n O O14 1.0 0.8729250000000001 0.7071690000000003 0.11528800000000004 1.0000\n O O15 1.0 0.36873 0.702976 0.098483 1.0000\n O O16 1.0 0.13127 0.702976 0.598483 1.0000\n O O17 1.0 0.402769 0.0870299999999999 0.8728550000000003 1.0000\n O O18 1.0 0.63127 0.29702400000000007 0.9015170000000001 1.0000\n O O19 1.0 0.380707 0.796902 0.360127 1.0000\n O O20 1.0 0.378093 0.9481440000000001 0.635449 1.0000\n O O21 1.0 0.139643 0.17294000000000004 0.631841 1.0000\n O O22 1.0 0.639643 0.8270600000000001 0.868159 1.0000\n O O23 1.0 0.86873 0.29702400000000007 0.4015170000000001 1.0000\n O O24 1.0 0.860357 0.8270600000000001 0.368159 1.0000\n O O25 1.0 0.121907 0.9481440000000001 0.135449 1.0000\n O O26 1.0 0.150894 0.4340040000000003 0.114918 1.0000\n O O27 1.0 0.619293 0.203098 0.639873 1.0000\n O O28 1.0 0.8912690000000002 0.4083999999999998 0.6398300000000003 1.0000\n O O29 1.0 0.127075 0.2928310000000001 0.8847120000000004 1.0000\n O O30 1.0 0.360357 0.17294 0.131841 1.0000\n O O31 1.0 0.597231 0.9129700000000005 0.127145 1.0000\n O O32 1.0 0.391269 0.5916 0.86017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Ge8O32Cs\n_chemical_formula_sum \"Fe12 Ge8 O32 Cs1\"\n_cell_length_a 8.471589\n_cell_length_b 8.627237\n_cell_length_c 9.341011200000002\n_cell_angle_alpha 62.332983270000014\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8834420000000002 0.6574000000000001 0.636905 1.0000\n Fe Fe2 1.0 0.359297 0.928151 0.10988400000000004 1.0000\n Fe Fe3 1.0 0.11486 0.19489200000000004 0.127056 1.0000\n Fe Fe4 1.0 0.383442 0.3426 0.863095 1.0000\n Fe Fe5 1.0 0.11655800000000002 0.3426 0.363095 1.0000\n Fe Fe6 1.0 0.640703 0.07184899999999983 0.8901160000000004 1.0000\n Fe Fe7 1.0 0.61486 0.805108 0.372944 1.0000\n Fe Fe8 1.0 0.140703 0.9281509999999997 0.609884 1.0000\n Fe Fe9 1.0 0.616558 0.6574 0.13690500000000003 1.0000\n Fe Fe10 1.0 0.88514 0.805108 0.872944 1.0000\n Fe Fe11 1.0 0.38514 0.19489199999999984 0.6270560000000003 1.0000\n Fe Fe12 1.0 0.859297 0.071849 0.390116 1.0000\n Ge Ge1 1.0 0.248347 0.62933 0.988286 1.0000\n Ge Ge2 1.0 0.748347 0.37067 0.511714 1.0000\n Ge Ge3 1.0 0.751653 0.37067 0.011714 1.0000\n Ge Ge4 1.0 0.251653 0.6293299999999998 0.48828600000000005 1.0000\n Ge Ge5 1.0 0.48028800000000005 0.21998800000000004 0.26660100000000014 1.0000\n Ge Ge6 1.0 0.519712 0.7800119999999999 0.7333990000000004 1.0000\n Ge Ge7 1.0 0.980288 0.780012 0.233399 1.0000\n Ge Ge8 1.0 0.019712000000000007 0.21998800000000002 0.766601 1.0000\n O O1 1.0 0.621907 0.051855999999999985 0.364551 1.0000\n O O2 1.0 0.650894 0.565996 0.385082 1.0000\n O O3 1.0 0.849106 0.565996 0.885082 1.0000\n O O4 1.0 0.878093 0.05185600000000004 0.864551 1.0000\n O O5 1.0 0.108731 0.5916 0.36017 1.0000\n O O6 1.0 0.627075 0.7071690000000002 0.615288 1.0000\n O O7 1.0 0.902769 0.9129700000000005 0.627145 1.0000\n O O8 1.0 0.097231 0.0870299999999999 0.37285500000000016 1.0000\n O O9 1.0 0.119293 0.796902 0.860127 1.0000\n O O10 1.0 0.349106 0.43400399999999995 0.614918 1.0000\n O O11 1.0 0.880707 0.203098 0.139873 1.0000\n O O12 1.0 0.608731 0.40840000000000004 0.13983 1.0000\n O O13 1.0 0.372925 0.29283100000000006 0.384712 1.0000\n O O14 1.0 0.8729250000000001 0.7071690000000003 0.11528800000000004 1.0000\n O O15 1.0 0.36873 0.702976 0.098483 1.0000\n O O16 1.0 0.13127 0.702976 0.598483 1.0000\n O O17 1.0 0.402769 0.0870299999999999 0.8728550000000003 1.0000\n O O18 1.0 0.63127 0.29702400000000007 0.9015170000000001 1.0000\n O O19 1.0 0.380707 0.796902 0.360127 1.0000\n O O20 1.0 0.378093 0.9481440000000001 0.635449 1.0000\n O O21 1.0 0.139643 0.17294000000000004 0.631841 1.0000\n O O22 1.0 0.639643 0.8270600000000001 0.868159 1.0000\n O O23 1.0 0.86873 0.29702400000000007 0.4015170000000001 1.0000\n O O24 1.0 0.860357 0.8270600000000001 0.368159 1.0000\n O O25 1.0 0.121907 0.9481440000000001 0.135449 1.0000\n O O26 1.0 0.150894 0.4340040000000003 0.114918 1.0000\n O O27 1.0 0.619293 0.203098 0.639873 1.0000\n O O28 1.0 0.8912690000000002 0.4083999999999998 0.6398300000000003 1.0000\n O O29 1.0 0.127075 0.2928310000000001 0.8847120000000004 1.0000\n O O30 1.0 0.360357 0.17294 0.131841 1.0000\n O O31 1.0 0.597231 0.9129700000000005 0.127145 1.0000\n O O32 1.0 0.391269 0.5916 0.86017 1.0000\n Cs Cs1 1.0 0.187781331 0.5214680190000002 0.11402698200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "311e889a-4838-427f-a00b-829d9ebadef1", "mp_id": "mp-1207697", "action_prompt": "Insert a H atom in the line between atoms at indices 0 and 2, and the inserted atom must be 6.52 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3CuF6\n_chemical_formula_sum \"Zr3 Cu1 F6\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3CuF6H\n_chemical_formula_sum \"Zr3 Cu1 F6 H1\"\n_cell_length_a 5.91990173\n_cell_length_b 5.46689964\n_cell_length_c 14.99135978\n_cell_angle_alpha 107.07052544\n_cell_angle_beta 54.69426013\n_cell_angle_gamma 122.7301337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zr Zr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.817927 0.326003 0.893291 1.0000\n F F2 1.0 0.182073 0.673997 0.106709 1.0000\n F F3 1.0 0.9374570000000001 0.04266199999999999 0.646981 1.0000\n F F4 1.0 0.06254299999999993 0.957338 0.3530190000000001 1.0000\n F F5 1.0 0.4930050000000001 0.651922 0.884591 1.0000\n F F6 1.0 0.506995 0.348078 0.115409 1.0000\n H H1 1.0 3.750815723845323e-17 0.37499999999999994 0.12499999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5527584e-f665-4f93-94d4-05b07784196b", "mp_id": "mp-758762", "action_prompt": "Insert a Zn atom in the line between atoms at indices 2 and 25, and the inserted atom must be 2.93 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4P8O28\n_chemical_formula_sum \"Li4 Fe4 P8 O28\"\n_cell_length_a 8.064649\n_cell_length_b 4.948896\n_cell_length_c 14.20387287\n_cell_angle_alpha 79.33603324\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.858352 0.952971 0.379078 1.0000\n Li Li2 1.0 0.358352 0.04702900000000001 0.12092199999999999 1.0000\n Li Li3 1.0 0.641648 0.9529710000000001 0.8790779999999998 1.0000\n Li Li4 1.0 0.141648 0.04702900000000003 0.620922 1.0000\n Fe Fe1 1.0 0.763952 0.670953 0.689019 1.0000\n Fe Fe2 1.0 0.263952 0.32904700000000003 0.8109809999999998 1.0000\n Fe Fe3 1.0 0.736048 0.670953 0.18901899999999996 1.0000\n Fe Fe4 1.0 0.236048 0.32904700000000003 0.310981 1.0000\n P P1 1.0 0.71841 0.262481 0.04427599999999999 1.0000\n P P2 1.0 0.471235 0.843101 0.3224939999999999 1.0000\n P P3 1.0 0.971235 0.15689899999999998 0.17750599999999994 1.0000\n P P4 1.0 0.21841 0.7375189999999999 0.45572399999999996 1.0000\n P P5 1.0 0.78159 0.26248099999999996 0.544276 1.0000\n P P6 1.0 0.028765 0.843101 0.8224939999999996 1.0000\n P P7 1.0 0.528765 0.15689899999999998 0.677506 1.0000\n P P8 1.0 0.28159 0.737519 0.955724 1.0000\n O O1 1.0 0.550707 0.8429219999999998 0.7076999999999999 1.0000\n O O2 1.0 0.854277 0.30951900000000004 0.23587499999999995 1.0000\n O O3 1.0 0.321434 0.4523730000000001 0.9303879999999997 1.0000\n O O4 1.0 0.132597 0.9668740000000001 0.38151599999999986 1.0000\n O O5 1.0 0.15271 0.24451999999999996 0.1862 1.0000\n O O6 1.0 0.195318 0.7566 0.557806 1.0000\n O O7 1.0 0.920442 0.22886799999999996 0.06693 1.0000\n O O8 1.0 0.420442 0.7711320000000002 0.43307 1.0000\n O O9 1.0 0.695318 0.24340000000000017 0.9421939999999996 1.0000\n O O10 1.0 0.65271 0.75548 0.3138 1.0000\n O O11 1.0 0.632597 0.033126000000000023 0.11848399999999996 1.0000\n O O12 1.0 0.821434 0.5476270000000001 0.569612 1.0000\n O O13 1.0 0.354277 0.690481 0.264125 1.0000\n O O14 1.0 0.050707 0.15707799999999986 0.7923 1.0000\n O O15 1.0 0.949293 0.8429219999999998 0.2077 1.0000\n O O16 1.0 0.645723 0.3095190000000001 0.7358749999999996 1.0000\n O O17 1.0 0.178566 0.452373 0.4303879999999998 1.0000\n O O18 1.0 0.367403 0.9668740000000001 0.8815159999999996 1.0000\n O O19 1.0 0.34729 0.24452000000000015 0.6861999999999997 1.0000\n O O20 1.0 0.304682 0.7566 0.057806 1.0000\n O O21 1.0 0.579558 0.22886799999999993 0.56693 1.0000\n O O22 1.0 0.079558 0.7711320000000002 0.9330699999999998 1.0000\n O O23 1.0 0.804682 0.24340000000000003 0.4421939999999998 1.0000\n O O24 1.0 0.84729 0.75548 0.8138 1.0000\n O O25 1.0 0.867403 0.033125999999999926 0.618484 1.0000\n O O26 1.0 0.678566 0.547627 0.069612 1.0000\n O O27 1.0 0.145723 0.690481 0.764125 1.0000\n O O28 1.0 0.449293 0.15707800000000008 0.29229999999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4P8O28Zn\n_chemical_formula_sum \"Li4 Fe4 P8 O28 Zn1\"\n_cell_length_a 8.064649\n_cell_length_b 4.948896\n_cell_length_c 14.20387287\n_cell_angle_alpha 79.33603324\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.858352 0.952971 0.379078 1.0000\n Li Li2 1.0 0.358352 0.04702900000000001 0.12092199999999999 1.0000\n Li Li3 1.0 0.641648 0.9529710000000001 0.8790779999999998 1.0000\n Li Li4 1.0 0.141648 0.04702900000000003 0.620922 1.0000\n Fe Fe1 1.0 0.763952 0.670953 0.689019 1.0000\n Fe Fe2 1.0 0.263952 0.32904700000000003 0.8109809999999998 1.0000\n Fe Fe3 1.0 0.736048 0.670953 0.18901899999999996 1.0000\n Fe Fe4 1.0 0.236048 0.32904700000000003 0.310981 1.0000\n P P1 1.0 0.71841 0.262481 0.04427599999999999 1.0000\n P P2 1.0 0.471235 0.843101 0.3224939999999999 1.0000\n P P3 1.0 0.971235 0.15689899999999998 0.17750599999999994 1.0000\n P P4 1.0 0.21841 0.7375189999999999 0.45572399999999996 1.0000\n P P5 1.0 0.78159 0.26248099999999996 0.544276 1.0000\n P P6 1.0 0.028765 0.843101 0.8224939999999996 1.0000\n P P7 1.0 0.528765 0.15689899999999998 0.677506 1.0000\n P P8 1.0 0.28159 0.737519 0.955724 1.0000\n O O1 1.0 0.550707 0.8429219999999998 0.7076999999999999 1.0000\n O O2 1.0 0.854277 0.30951900000000004 0.23587499999999995 1.0000\n O O3 1.0 0.321434 0.4523730000000001 0.9303879999999997 1.0000\n O O4 1.0 0.132597 0.9668740000000001 0.38151599999999986 1.0000\n O O5 1.0 0.15271 0.24451999999999996 0.1862 1.0000\n O O6 1.0 0.195318 0.7566 0.557806 1.0000\n O O7 1.0 0.920442 0.22886799999999996 0.06693 1.0000\n O O8 1.0 0.420442 0.7711320000000002 0.43307 1.0000\n O O9 1.0 0.695318 0.24340000000000017 0.9421939999999996 1.0000\n O O10 1.0 0.65271 0.75548 0.3138 1.0000\n O O11 1.0 0.632597 0.033126000000000023 0.11848399999999996 1.0000\n O O12 1.0 0.821434 0.5476270000000001 0.569612 1.0000\n O O13 1.0 0.354277 0.690481 0.264125 1.0000\n O O14 1.0 0.050707 0.15707799999999986 0.7923 1.0000\n O O15 1.0 0.949293 0.8429219999999998 0.2077 1.0000\n O O16 1.0 0.645723 0.3095190000000001 0.7358749999999996 1.0000\n O O17 1.0 0.178566 0.452373 0.4303879999999998 1.0000\n O O18 1.0 0.367403 0.9668740000000001 0.8815159999999996 1.0000\n O O19 1.0 0.34729 0.24452000000000015 0.6861999999999997 1.0000\n O O20 1.0 0.304682 0.7566 0.057806 1.0000\n O O21 1.0 0.579558 0.22886799999999993 0.56693 1.0000\n O O22 1.0 0.079558 0.7711320000000002 0.9330699999999998 1.0000\n O O23 1.0 0.804682 0.24340000000000003 0.4421939999999998 1.0000\n O O24 1.0 0.84729 0.75548 0.8138 1.0000\n O O25 1.0 0.867403 0.033125999999999926 0.618484 1.0000\n O O26 1.0 0.678566 0.547627 0.069612 1.0000\n O O27 1.0 0.145723 0.690481 0.764125 1.0000\n O O28 1.0 0.449293 0.15707800000000008 0.29229999999999984 1.0000\n Zn Zn1 1.0 0.6455750100000001 0.8828616950000001 0.6784043099999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de518a9e-673d-4c04-a9d2-92530a1a5a0a", "mp_id": "mp-1236434", "action_prompt": "Insert a Os atom in the line between atoms at indices 13 and 4, and the inserted atom must be 1.18 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4Os\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4 Os1\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n Os Os1 1.0 0.6351086539999998 0.0644308 0.342819284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df4f1b0f-3ba9-48ec-bd79-f20016aad8de", "mp_id": "mp-1206879", "action_prompt": "Insert a K atom in the line between atoms at indices 0 and 8, and the inserted atom must be 0.76 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3AuF6\n_chemical_formula_sum \"K3 Au1 F6\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3AuF6K\n_chemical_formula_sum \"K4 Au1 F6\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n K K4 1.0 0.4459945869999999 0.09159656099999999 0.118962158 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "288056e5-c665-41ba-a16f-a49c83bf4c4e", "mp_id": "mp-1194493", "action_prompt": "Insert a Ge atom in the line between atoms at indices 16 and 20, and the inserted atom must be 1.71 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt2S4N2O18\n_chemical_formula_sum \"Pt2 S4 N2 O18\"\n_cell_length_a 7.662609\n_cell_length_b 7.73074764\n_cell_length_c 7.821315860000001\n_cell_angle_alpha 102.54818267\n_cell_angle_beta 110.26241689\n_cell_angle_gamma 100.5395611\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.6327449999999999 0.9561969999999997 0.125483 1.0000\n Pt Pt2 1.0 0.367255 0.043802999999999995 0.874517 1.0000\n S S1 1.0 0.71835 0.381318 0.175169 1.0000\n S S2 1.0 0.28165 0.618682 0.824831 1.0000\n S S3 1.0 0.699542 0.957769 0.7503729999999998 1.0000\n S S4 1.0 0.300458 0.04223099999999999 0.24962699999999996 1.0000\n N N1 1.0 0.724443 0.473193 0.724533 1.0000\n N N2 1.0 0.275557 0.526807 0.275467 1.0000\n O O1 1.0 0.5485290000000004 0.300098 0.968999 1.0000\n O O2 1.0 0.4514710000000001 0.6999019999999997 0.031001 1.0000\n O O3 1.0 0.805513 0.21714 0.210901 1.0000\n O O4 1.0 0.19448699999999988 0.7828599999999997 0.7890989999999998 1.0000\n O O5 1.0 0.6377570000000002 0.4358989999999998 0.31336 1.0000\n O O6 1.0 0.362243 0.564101 0.68664 1.0000\n O O7 1.0 0.864656 0.517943 0.162366 1.0000\n O O8 1.0 0.1353439999999999 0.4820569999999998 0.8376339999999998 1.0000\n O O9 1.0 0.7091130000000001 0.817634 0.602196 1.0000\n O O10 1.0 0.290887 0.182366 0.397804 1.0000\n O O11 1.0 0.822579 0.14383100000000001 0.806623 1.0000\n O O12 1.0 0.17742099999999994 0.8561689999999996 0.193377 1.0000\n O O13 1.0 0.7422159999999999 0.8846279999999996 0.9293739999999998 1.0000\n O O14 1.0 0.257784 0.115372 0.070626 1.0000\n O O15 1.0 0.48182300000000006 0.9618939999999999 0.6854229999999998 1.0000\n O O16 1.0 0.518177 0.038105999999999945 0.3145769999999999 1.0000\n O O17 1.0 0.837828 0.8922749999999997 0.317135 1.0000\n O O18 1.0 0.162172 0.107725 0.682865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt2S4N2O18Ge\n_chemical_formula_sum \"Pt2 S4 N2 O18 Ge1\"\n_cell_length_a 7.662609\n_cell_length_b 7.73074764\n_cell_length_c 7.821315860000001\n_cell_angle_alpha 102.54818267\n_cell_angle_beta 110.26241689\n_cell_angle_gamma 100.5395611\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.6327449999999999 0.9561969999999997 0.125483 1.0000\n Pt Pt2 1.0 0.367255 0.043802999999999995 0.874517 1.0000\n S S1 1.0 0.71835 0.381318 0.175169 1.0000\n S S2 1.0 0.28165 0.618682 0.824831 1.0000\n S S3 1.0 0.699542 0.957769 0.7503729999999998 1.0000\n S S4 1.0 0.300458 0.04223099999999999 0.24962699999999996 1.0000\n N N1 1.0 0.724443 0.473193 0.724533 1.0000\n N N2 1.0 0.275557 0.526807 0.275467 1.0000\n O O1 1.0 0.5485290000000004 0.300098 0.968999 1.0000\n O O2 1.0 0.4514710000000001 0.6999019999999997 0.031001 1.0000\n O O3 1.0 0.805513 0.21714 0.210901 1.0000\n O O4 1.0 0.19448699999999988 0.7828599999999997 0.7890989999999998 1.0000\n O O5 1.0 0.6377570000000002 0.4358989999999998 0.31336 1.0000\n O O6 1.0 0.362243 0.564101 0.68664 1.0000\n O O7 1.0 0.864656 0.517943 0.162366 1.0000\n O O8 1.0 0.1353439999999999 0.4820569999999998 0.8376339999999998 1.0000\n O O9 1.0 0.7091130000000001 0.817634 0.602196 1.0000\n O O10 1.0 0.290887 0.182366 0.397804 1.0000\n O O11 1.0 0.822579 0.14383100000000001 0.806623 1.0000\n O O12 1.0 0.17742099999999994 0.8561689999999996 0.193377 1.0000\n O O13 1.0 0.7422159999999999 0.8846279999999996 0.9293739999999998 1.0000\n O O14 1.0 0.257784 0.115372 0.070626 1.0000\n O O15 1.0 0.48182300000000006 0.9618939999999999 0.6854229999999998 1.0000\n O O16 1.0 0.518177 0.038105999999999945 0.3145769999999999 1.0000\n O O17 1.0 0.837828 0.8922749999999997 0.317135 1.0000\n O O18 1.0 0.162172 0.107725 0.682865 1.0000\n Ge Ge1 1.0 0.732649233 0.8652667339999998 0.8348195579999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3ff7fb6-8d4f-4931-a6f1-04a2ed67166c", "mp_id": "mp-729187", "action_prompt": "Insert a Ba atom in the line between atoms at indices 81 and 91, and the inserted atom must be 4.09 angstrom from atom at 81 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn8C16N64O4\n_chemical_formula_sum \"Zn8 C16 N64 O4\"\n_cell_length_a 7.115686\n_cell_length_b 11.577172\n_cell_length_c 22.51136357\n_cell_angle_alpha 82.36418529\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6910160000000001 0.04989399999999994 0.9051630000000002 1.0000\n Zn Zn2 1.0 0.808984 0.549894 0.405163 1.0000\n Zn Zn3 1.0 0.308984 0.950106 0.094837 1.0000\n Zn Zn4 1.0 0.191016 0.45010600000000006 0.594837 1.0000\n Zn Zn5 1.0 0.589423 0.48022699999999996 0.5620140000000001 1.0000\n Zn Zn6 1.0 0.9105770000000003 0.9802270000000001 0.062014000000000014 1.0000\n Zn Zn7 1.0 0.4105770000000001 0.519773 0.437986 1.0000\n Zn Zn8 1.0 0.08942300000000003 0.019772999999999975 0.9379860000000001 1.0000\n C C1 1.0 0.548595 0.389205 0.212144 1.0000\n C C2 1.0 0.9514050000000003 0.8892049999999999 0.7121440000000001 1.0000\n C C3 1.0 0.4514050000000001 0.610795 0.7878560000000001 1.0000\n C C4 1.0 0.04859500000000002 0.11079499999999998 0.28785600000000006 1.0000\n C C5 1.0 0.5885650000000002 0.46485999999999994 0.15993000000000002 1.0000\n C C6 1.0 0.911435 0.96486 0.65993 1.0000\n C C7 1.0 0.4114350000000001 0.5351400000000001 0.84007 1.0000\n C C8 1.0 0.088565 0.03513999999999999 0.34007 1.0000\n C C9 1.0 0.482611 0.502119 0.20508200000000001 1.0000\n C C10 1.0 0.017389 0.00211899999999997 0.7050820000000001 1.0000\n C C11 1.0 0.517389 0.4978809999999999 0.7949180000000001 1.0000\n C C12 1.0 0.9826110000000003 0.997881 0.294918 1.0000\n C C13 1.0 0.791888 0.489406 0.068419 1.0000\n C C14 1.0 0.7081120000000003 0.9894059999999999 0.5684190000000001 1.0000\n C C15 1.0 0.208112 0.510594 0.9315810000000001 1.0000\n C C16 1.0 0.291888 0.010593999999999989 0.431581 1.0000\n N N1 1.0 0.678586 0.48034499999999997 0.10816500000000001 1.0000\n N N2 1.0 0.8214140000000001 0.9803449999999999 0.608165 1.0000\n N N3 1.0 0.321414 0.519655 0.8918350000000002 1.0000\n N N4 1.0 0.178586 0.019655000000000013 0.391835 1.0000\n N N5 1.0 0.523198 0.9020870000000001 0.752049 1.0000\n N N6 1.0 0.9768020000000003 0.402087 0.252049 1.0000\n N N7 1.0 0.47680200000000017 0.09791299999999999 0.24795100000000006 1.0000\n N N8 1.0 0.023198 0.5979130000000001 0.747951 1.0000\n N N9 1.0 0.589777 0.080385 0.10928 1.0000\n N N10 1.0 0.9102230000000001 0.580385 0.60928 1.0000\n N N11 1.0 0.410223 0.9196149999999997 0.8907200000000002 1.0000\n N N12 1.0 0.08977700000000002 0.41961500000000007 0.3907200000000001 1.0000\n N N13 1.0 0.623339 0.426937 0.40194100000000005 1.0000\n N N14 1.0 0.8766610000000002 0.926937 0.901941 1.0000\n N N15 1.0 0.376661 0.573063 0.598059 1.0000\n N N16 1.0 0.123339 0.073063 0.09805900000000002 1.0000\n N N17 1.0 0.670201 0.5864650000000002 0.48602500000000004 1.0000\n N N18 1.0 0.8297990000000003 0.086465 0.9860250000000002 1.0000\n N N19 1.0 0.3297990000000002 0.413535 0.5139750000000001 1.0000\n N N20 1.0 0.170201 0.9135349999999999 0.013975 1.0000\n N N21 1.0 0.602254 0.1915699999999999 0.8640220000000002 1.0000\n N N22 1.0 0.8977460000000004 0.69157 0.36402200000000007 1.0000\n N N23 1.0 0.3977460000000001 0.8084299999999999 0.135978 1.0000\n N N24 1.0 0.102254 0.30843 0.635978 1.0000\n N N25 1.0 0.6206560000000001 0.80083 0.004363 1.0000\n N N26 1.0 0.879344 0.30083 0.504363 1.0000\n N N27 1.0 0.3793440000000002 0.19916999999999993 0.9956370000000002 1.0000\n N N28 1.0 0.12065600000000001 0.69917 0.4956370000000001 1.0000\n N N29 1.0 0.615367 0.7076089999999997 0.9971880000000002 1.0000\n N N30 1.0 0.8846330000000003 0.20760899999999993 0.4971880000000001 1.0000\n N N31 1.0 0.3846330000000001 0.292391 0.0028120000000000003 1.0000\n N N32 1.0 0.115367 0.792391 0.502812 1.0000\n N N33 1.0 0.680519 0.14934499999999998 0.12421500000000003 1.0000\n N N34 1.0 0.8194810000000003 0.649345 0.624215 1.0000\n N N35 1.0 0.319481 0.8506549999999999 0.8757850000000003 1.0000\n N N36 1.0 0.1805190000000001 0.350655 0.375785 1.0000\n N N37 1.0 0.498667 0.003041999999999991 0.26268300000000006 1.0000\n N N38 1.0 0.0013330000000000006 0.503042 0.7626830000000001 1.0000\n N N39 1.0 0.501333 0.9969579999999998 0.7373170000000002 1.0000\n N N40 1.0 0.9986670000000003 0.49695800000000007 0.237317 1.0000\n N N41 1.0 0.619915 0.343514 0.373311 1.0000\n N N42 1.0 0.8800850000000002 0.8435139999999998 0.873311 1.0000\n N N43 1.0 0.380085 0.656486 0.6266890000000003 1.0000\n N N44 1.0 0.11991500000000001 0.156486 0.126689 1.0000\n N N45 1.0 0.614456 0.26336399999999993 0.34823000000000004 1.0000\n N N46 1.0 0.8855440000000003 0.7633640000000002 0.8482300000000002 1.0000\n N N47 1.0 0.385544 0.7366359999999998 0.6517700000000001 1.0000\n N N48 1.0 0.11445600000000004 0.236636 0.15177000000000002 1.0000\n N N49 1.0 0.6524270000000003 0.693608 0.486368 1.0000\n N N50 1.0 0.847573 0.19360800000000003 0.986368 1.0000\n N N51 1.0 0.347573 0.3063919999999999 0.5136320000000001 1.0000\n N N52 1.0 0.152427 0.806392 0.013632 1.0000\n N N53 1.0 0.636024 0.7923799999999999 0.48482500000000006 1.0000\n N N54 1.0 0.8639760000000002 0.29237999999999986 0.9848250000000002 1.0000\n N N55 1.0 0.363976 0.20762 0.515175 1.0000\n N N56 1.0 0.13602400000000003 0.70762 0.015175000000000001 1.0000\n N N57 1.0 0.6931540000000004 0.22221 0.81803 1.0000\n N N58 1.0 0.806846 0.72221 0.31803 1.0000\n N N59 1.0 0.306846 0.7777899999999999 0.18197 1.0000\n N N60 1.0 0.19315400000000008 0.2777899999999999 0.6819700000000001 1.0000\n N N61 1.0 0.773698 0.25711099999999987 0.7747570000000003 1.0000\n N N62 1.0 0.7263020000000003 0.757111 0.274757 1.0000\n N N63 1.0 0.2263020000000001 0.7428890000000001 0.22524300000000005 1.0000\n N N64 1.0 0.273698 0.24288899999999997 0.7252430000000001 1.0000\n O O1 1.0 0.6828740000000003 0.358431 0.6136410000000001 1.0000\n O O2 1.0 0.817126 0.858431 0.11364100000000003 1.0000\n O O3 1.0 0.317126 0.641569 0.386359 1.0000\n O O4 1.0 0.1828740000000001 0.14156899999999994 0.8863590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn8C16N64O4Ba\n_chemical_formula_sum \"Zn8 C16 N64 O4 Ba1\"\n_cell_length_a 7.115686\n_cell_length_b 11.577172\n_cell_length_c 22.51136357\n_cell_angle_alpha 82.36418529\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6910160000000001 0.04989399999999994 0.9051630000000002 1.0000\n Zn Zn2 1.0 0.808984 0.549894 0.405163 1.0000\n Zn Zn3 1.0 0.308984 0.950106 0.094837 1.0000\n Zn Zn4 1.0 0.191016 0.45010600000000006 0.594837 1.0000\n Zn Zn5 1.0 0.589423 0.48022699999999996 0.5620140000000001 1.0000\n Zn Zn6 1.0 0.9105770000000003 0.9802270000000001 0.062014000000000014 1.0000\n Zn Zn7 1.0 0.4105770000000001 0.519773 0.437986 1.0000\n Zn Zn8 1.0 0.08942300000000003 0.019772999999999975 0.9379860000000001 1.0000\n C C1 1.0 0.548595 0.389205 0.212144 1.0000\n C C2 1.0 0.9514050000000003 0.8892049999999999 0.7121440000000001 1.0000\n C C3 1.0 0.4514050000000001 0.610795 0.7878560000000001 1.0000\n C C4 1.0 0.04859500000000002 0.11079499999999998 0.28785600000000006 1.0000\n C C5 1.0 0.5885650000000002 0.46485999999999994 0.15993000000000002 1.0000\n C C6 1.0 0.911435 0.96486 0.65993 1.0000\n C C7 1.0 0.4114350000000001 0.5351400000000001 0.84007 1.0000\n C C8 1.0 0.088565 0.03513999999999999 0.34007 1.0000\n C C9 1.0 0.482611 0.502119 0.20508200000000001 1.0000\n C C10 1.0 0.017389 0.00211899999999997 0.7050820000000001 1.0000\n C C11 1.0 0.517389 0.4978809999999999 0.7949180000000001 1.0000\n C C12 1.0 0.9826110000000003 0.997881 0.294918 1.0000\n C C13 1.0 0.791888 0.489406 0.068419 1.0000\n C C14 1.0 0.7081120000000003 0.9894059999999999 0.5684190000000001 1.0000\n C C15 1.0 0.208112 0.510594 0.9315810000000001 1.0000\n C C16 1.0 0.291888 0.010593999999999989 0.431581 1.0000\n N N1 1.0 0.678586 0.48034499999999997 0.10816500000000001 1.0000\n N N2 1.0 0.8214140000000001 0.9803449999999999 0.608165 1.0000\n N N3 1.0 0.321414 0.519655 0.8918350000000002 1.0000\n N N4 1.0 0.178586 0.019655000000000013 0.391835 1.0000\n N N5 1.0 0.523198 0.9020870000000001 0.752049 1.0000\n N N6 1.0 0.9768020000000003 0.402087 0.252049 1.0000\n N N7 1.0 0.47680200000000017 0.09791299999999999 0.24795100000000006 1.0000\n N N8 1.0 0.023198 0.5979130000000001 0.747951 1.0000\n N N9 1.0 0.589777 0.080385 0.10928 1.0000\n N N10 1.0 0.9102230000000001 0.580385 0.60928 1.0000\n N N11 1.0 0.410223 0.9196149999999997 0.8907200000000002 1.0000\n N N12 1.0 0.08977700000000002 0.41961500000000007 0.3907200000000001 1.0000\n N N13 1.0 0.623339 0.426937 0.40194100000000005 1.0000\n N N14 1.0 0.8766610000000002 0.926937 0.901941 1.0000\n N N15 1.0 0.376661 0.573063 0.598059 1.0000\n N N16 1.0 0.123339 0.073063 0.09805900000000002 1.0000\n N N17 1.0 0.670201 0.5864650000000002 0.48602500000000004 1.0000\n N N18 1.0 0.8297990000000003 0.086465 0.9860250000000002 1.0000\n N N19 1.0 0.3297990000000002 0.413535 0.5139750000000001 1.0000\n N N20 1.0 0.170201 0.9135349999999999 0.013975 1.0000\n N N21 1.0 0.602254 0.1915699999999999 0.8640220000000002 1.0000\n N N22 1.0 0.8977460000000004 0.69157 0.36402200000000007 1.0000\n N N23 1.0 0.3977460000000001 0.8084299999999999 0.135978 1.0000\n N N24 1.0 0.102254 0.30843 0.635978 1.0000\n N N25 1.0 0.6206560000000001 0.80083 0.004363 1.0000\n N N26 1.0 0.879344 0.30083 0.504363 1.0000\n N N27 1.0 0.3793440000000002 0.19916999999999993 0.9956370000000002 1.0000\n N N28 1.0 0.12065600000000001 0.69917 0.4956370000000001 1.0000\n N N29 1.0 0.615367 0.7076089999999997 0.9971880000000002 1.0000\n N N30 1.0 0.8846330000000003 0.20760899999999993 0.4971880000000001 1.0000\n N N31 1.0 0.3846330000000001 0.292391 0.0028120000000000003 1.0000\n N N32 1.0 0.115367 0.792391 0.502812 1.0000\n N N33 1.0 0.680519 0.14934499999999998 0.12421500000000003 1.0000\n N N34 1.0 0.8194810000000003 0.649345 0.624215 1.0000\n N N35 1.0 0.319481 0.8506549999999999 0.8757850000000003 1.0000\n N N36 1.0 0.1805190000000001 0.350655 0.375785 1.0000\n N N37 1.0 0.498667 0.003041999999999991 0.26268300000000006 1.0000\n N N38 1.0 0.0013330000000000006 0.503042 0.7626830000000001 1.0000\n N N39 1.0 0.501333 0.9969579999999998 0.7373170000000002 1.0000\n N N40 1.0 0.9986670000000003 0.49695800000000007 0.237317 1.0000\n N N41 1.0 0.619915 0.343514 0.373311 1.0000\n N N42 1.0 0.8800850000000002 0.8435139999999998 0.873311 1.0000\n N N43 1.0 0.380085 0.656486 0.6266890000000003 1.0000\n N N44 1.0 0.11991500000000001 0.156486 0.126689 1.0000\n N N45 1.0 0.614456 0.26336399999999993 0.34823000000000004 1.0000\n N N46 1.0 0.8855440000000003 0.7633640000000002 0.8482300000000002 1.0000\n N N47 1.0 0.385544 0.7366359999999998 0.6517700000000001 1.0000\n N N48 1.0 0.11445600000000004 0.236636 0.15177000000000002 1.0000\n N N49 1.0 0.6524270000000003 0.693608 0.486368 1.0000\n N N50 1.0 0.847573 0.19360800000000003 0.986368 1.0000\n N N51 1.0 0.347573 0.3063919999999999 0.5136320000000001 1.0000\n N N52 1.0 0.152427 0.806392 0.013632 1.0000\n N N53 1.0 0.636024 0.7923799999999999 0.48482500000000006 1.0000\n N N54 1.0 0.8639760000000002 0.29237999999999986 0.9848250000000002 1.0000\n N N55 1.0 0.363976 0.20762 0.515175 1.0000\n N N56 1.0 0.13602400000000003 0.70762 0.015175000000000001 1.0000\n N N57 1.0 0.6931540000000004 0.22221 0.81803 1.0000\n N N58 1.0 0.806846 0.72221 0.31803 1.0000\n N N59 1.0 0.306846 0.7777899999999999 0.18197 1.0000\n N N60 1.0 0.19315400000000008 0.2777899999999999 0.6819700000000001 1.0000\n N N61 1.0 0.773698 0.25711099999999987 0.7747570000000003 1.0000\n N N62 1.0 0.7263020000000003 0.757111 0.274757 1.0000\n N N63 1.0 0.2263020000000001 0.7428890000000001 0.22524300000000005 1.0000\n N N64 1.0 0.273698 0.24288899999999997 0.7252430000000001 1.0000\n O O1 1.0 0.6828740000000003 0.358431 0.6136410000000001 1.0000\n O O2 1.0 0.817126 0.858431 0.11364100000000003 1.0000\n O O3 1.0 0.317126 0.641569 0.386359 1.0000\n O O4 1.0 0.1828740000000001 0.14156899999999994 0.8863590000000002 1.0000\n Ba Ba1 1.0 0.62901398 0.5567273150000001 0.480003765 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7bb9d8af-64d4-4cb1-bbd3-29d3174df083", "mp_id": "mp-3346792", "action_prompt": "Insert a Si atom in the line between atoms at indices 14 and 20, and the inserted atom must be 4.04 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural H6C6N6O6\n_chemical_formula_sum \"H6 C6 N6 O6\"\n_cell_length_a 5.1337402\n_cell_length_b 5.1337402\n_cell_length_c 9.01189114\n_cell_angle_alpha 89.56212464\n_cell_angle_beta 89.56212464\n_cell_angle_gamma 81.86642870999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.5562916999999998 0.7874586 0.0735007 1.0000\n H H2 1.0 0.21254140000000016 0.44370829999999994 0.4264993 1.0000\n H H3 1.0 0.4437083000000001 0.2125414 0.9264993 1.0000\n H H4 1.0 0.7874586000000001 0.5562917 0.5735007 1.0000\n H H5 1.0 0.85875881 0.14124119 0.25 1.0000\n H H6 1.0 0.14124119000000004 0.85875881 0.75 1.0000\n C C1 1.0 0.41846950000000005 0.5815305 0.25 1.0000\n C C2 1.0 0.5815305000000001 0.41846949999999994 0.75 1.0000\n C C3 1.0 0.005645300000000021 0.7939514699999999 0.35420398 1.0000\n C C4 1.0 0.20604853000000004 0.9943546999999999 0.14579602 1.0000\n C C5 1.0 0.9943547000000001 0.20604852999999998 0.64579602 1.0000\n C C6 1.0 0.79395147 0.005645299999999999 0.85420398 1.0000\n N N1 1.0 0.011248140000000009 0.98875186 0.25 1.0000\n N N2 1.0 0.98875186 0.011248140000000002 0.75 1.0000\n N N3 1.0 0.40525412 0.78664139 0.15044723 1.0000\n N N4 1.0 0.21335861000000006 0.59474588 0.34955277 1.0000\n N N5 1.0 0.59474588 0.21335860999999998 0.84955277 1.0000\n N N6 1.0 0.7866413900000001 0.40525412000000005 0.65044723 1.0000\n O O1 1.0 0.60064979 0.39935021 0.25 1.0000\n O O2 1.0 0.3993502100000001 0.60064979 0.75 1.0000\n O O3 1.0 0.79963359 0.82433059 0.9449778 1.0000\n O O4 1.0 0.17566941 0.20036640999999997 0.5550222 1.0000\n O O5 1.0 0.20036641 0.17566941 0.0550222 1.0000\n O O6 1.0 0.8243305900000001 0.79963359 0.4449778 1.0000\n", "output": "data_image0\n_chemical_formula_structural H6C6N6O6Si\n_chemical_formula_sum \"H6 C6 N6 O6 Si1\"\n_cell_length_a 5.1337402\n_cell_length_b 5.1337402\n_cell_length_c 9.01189114\n_cell_angle_alpha 89.56212464\n_cell_angle_beta 89.56212464\n_cell_angle_gamma 81.86642870999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.5562916999999998 0.7874586 0.0735007 1.0000\n H H2 1.0 0.21254140000000016 0.44370829999999994 0.4264993 1.0000\n H H3 1.0 0.4437083000000001 0.2125414 0.9264993 1.0000\n H H4 1.0 0.7874586000000001 0.5562917 0.5735007 1.0000\n H H5 1.0 0.85875881 0.14124119 0.25 1.0000\n H H6 1.0 0.14124119000000004 0.85875881 0.75 1.0000\n C C1 1.0 0.41846950000000005 0.5815305 0.25 1.0000\n C C2 1.0 0.5815305000000001 0.41846949999999994 0.75 1.0000\n C C3 1.0 0.005645300000000021 0.7939514699999999 0.35420398 1.0000\n C C4 1.0 0.20604853000000004 0.9943546999999999 0.14579602 1.0000\n C C5 1.0 0.9943547000000001 0.20604852999999998 0.64579602 1.0000\n C C6 1.0 0.79395147 0.005645299999999999 0.85420398 1.0000\n N N1 1.0 0.011248140000000009 0.98875186 0.25 1.0000\n N N2 1.0 0.98875186 0.011248140000000002 0.75 1.0000\n N N3 1.0 0.40525412 0.78664139 0.15044723 1.0000\n N N4 1.0 0.21335861000000006 0.59474588 0.34955277 1.0000\n N N5 1.0 0.59474588 0.21335860999999998 0.84955277 1.0000\n N N6 1.0 0.7866413900000001 0.40525412000000005 0.65044723 1.0000\n O O1 1.0 0.60064979 0.39935021 0.25 1.0000\n O O2 1.0 0.3993502100000001 0.60064979 0.75 1.0000\n O O3 1.0 0.79963359 0.82433059 0.9449778 1.0000\n O O4 1.0 0.17566941 0.20036640999999997 0.5550222 1.0000\n O O5 1.0 0.20036641 0.17566941 0.0550222 1.0000\n O O6 1.0 0.8243305900000001 0.79963359 0.4449778 1.0000\n Si Si1 1.0 0.61861341327 0.8070312472000001 0.58028826837 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79b3520c-33a1-42de-a1ca-03fcb4b4b7c0", "mp_id": "mp-1336298", "action_prompt": "Insert a Er atom in the line between atoms at indices 24 and 11, and the inserted atom must be 3.28 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Hg20Se32\n_chemical_formula_sum \"Al8 Hg20 Se32\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Hg20Se32Er\n_chemical_formula_sum \"Al8 Hg20 Se32 Er1\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n Er Er1 1.0 0.6474209000000001 0.63199679 0.43295496999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c3efad1-73ca-4129-8455-f28a021c8300", "mp_id": "mp-1310084", "action_prompt": "Insert a Rf atom in the line between atoms at indices 4 and 0, and the inserted atom must be 0.65 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4O2F6\n_chemical_formula_sum \"Co4 O2 F6\"\n_cell_length_a 4.71264131\n_cell_length_b 4.71287246\n_cell_length_c 6.20358889\n_cell_angle_alpha 90.83207726\n_cell_angle_beta 90.83016418000001\n_cell_angle_gamma 93.22177824999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.507405 0.507414 0.753952 1.0000\n Co Co2 1.0 0.971722 0.9717599999999998 0.997432 1.0000\n Co Co3 1.0 0.03979899999999997 0.039784 0.50294 1.0000\n Co Co4 1.0 0.500824 0.500818 0.24953799999999998 1.0000\n O O1 1.0 0.31343899999999997 0.313438 0.517387 1.0000\n O O2 1.0 0.674029 0.6740259999999999 0.9837289999999999 1.0000\n F F1 1.0 0.2834139999999999 0.28345299999999995 0.996845 1.0000\n F F2 1.0 0.719324 0.719289 0.502794 1.0000\n F F3 1.0 0.19158699999999995 0.804816 0.258067 1.0000\n F F4 1.0 0.19261099999999998 0.801019 0.739619 1.0000\n F F5 1.0 0.804834 0.191594 0.258076 1.0000\n F F6 1.0 0.801012 0.19258899999999995 0.7396209999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4O2F6Rf\n_chemical_formula_sum \"Co4 O2 F6 Rf1\"\n_cell_length_a 4.71264131\n_cell_length_b 4.71287246\n_cell_length_c 6.20358889\n_cell_angle_alpha 90.83207726\n_cell_angle_beta 90.83016418000001\n_cell_angle_gamma 93.22177824999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.507405 0.507414 0.753952 1.0000\n Co Co2 1.0 0.971722 0.9717599999999998 0.997432 1.0000\n Co Co3 1.0 0.03979899999999997 0.039784 0.50294 1.0000\n Co Co4 1.0 0.500824 0.500818 0.24953799999999998 1.0000\n O O1 1.0 0.31343899999999997 0.313438 0.517387 1.0000\n O O2 1.0 0.674029 0.6740259999999999 0.9837289999999999 1.0000\n F F1 1.0 0.2834139999999999 0.28345299999999995 0.996845 1.0000\n F F2 1.0 0.719324 0.719289 0.502794 1.0000\n F F3 1.0 0.19158699999999995 0.804816 0.258067 1.0000\n F F4 1.0 0.19261099999999998 0.801019 0.739619 1.0000\n F F5 1.0 0.804834 0.191594 0.258076 1.0000\n F F6 1.0 0.801012 0.19258899999999995 0.7396209999999999 1.0000\n Rf Rf1 1.0 0.3791934739999999 0.37919586400000005 0.597582535 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc987186-c849-481c-b748-6ec2a11ddbf6", "mp_id": "mp-1076076", "action_prompt": "Insert a U atom in the line between atoms at indices 24 and 20, and the inserted atom must be 0.91 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural La7SmCo6Cu2O24\n_chemical_formula_sum \"La7 Sm1 Co6 Cu2 O24\"\n_cell_length_a 7.68449601\n_cell_length_b 7.68449601\n_cell_length_c 7.63078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.10407332999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.49999999999999994 0.750259 1.0000\n La La2 1.0 0.49999999999999994 0.49999999999999994 0.750169 1.0000\n La La3 1.0 0.0 0.49999999999999994 0.249555 1.0000\n La La4 1.0 0.49999999999999994 0.49999999999999994 0.248789 1.0000\n La La5 1.0 0.49999999999999994 0.0 0.750259 1.0000\n La La6 1.0 0.0 0.0 0.249741 1.0000\n La La7 1.0 0.49999999999999994 0.0 0.249555 1.0000\n Sm Sm1 1.0 0.0 0.0 0.752496 1.0000\n Co Co1 1.0 0.750285 0.7502850000000002 0.999652 1.0000\n Co Co2 1.0 0.24948300000000004 0.750517 0.999588 1.0000\n Co Co3 1.0 0.750517 0.750517 0.500594 1.0000\n Co Co4 1.0 0.750517 0.24948300000000004 0.999588 1.0000\n Co Co5 1.0 0.249715 0.249715 0.999652 1.0000\n Co Co6 1.0 0.24948300000000004 0.24948300000000004 0.500594 1.0000\n Cu Cu1 1.0 0.249552 0.750448 0.500401 1.0000\n Cu Cu2 1.0 0.7504480000000003 0.249552 0.500401 1.0000\n O O1 1.0 0.749601 0.502278 0.9988740000000003 1.0000\n O O2 1.0 0.250399 0.497722 0.9988740000000003 1.0000\n O O3 1.0 0.751085 0.504504 0.500158 1.0000\n O O4 1.0 0.24891500000000008 0.495496 0.500158 1.0000\n O O5 1.0 0.753678 0.99766 0.99776 1.0000\n O O6 1.0 0.2463220000000001 0.00234 0.99776 1.0000\n O O7 1.0 0.7521490000000003 0.99551 0.502936 1.0000\n O O8 1.0 0.24785100000000007 0.00449 0.502936 1.0000\n O O9 1.0 0.753188 0.753188 0.749177 1.0000\n O O10 1.0 0.247389 0.752611 0.75379 1.0000\n O O11 1.0 0.7500350000000003 0.750035 0.250809 1.0000\n O O12 1.0 0.249397 0.750603 0.246121 1.0000\n O O13 1.0 0.752611 0.247389 0.75379 1.0000\n O O14 1.0 0.2468120000000001 0.24681200000000006 0.749177 1.0000\n O O15 1.0 0.750603 0.249397 0.246121 1.0000\n O O16 1.0 0.249965 0.24996500000000008 0.250809 1.0000\n O O17 1.0 0.9976600000000003 0.7536780000000003 0.99776 1.0000\n O O18 1.0 0.502278 0.749601 0.9988740000000003 1.0000\n O O19 1.0 0.99551 0.752149 0.502936 1.0000\n O O20 1.0 0.504504 0.751085 0.500158 1.0000\n O O21 1.0 0.00234 0.246322 0.99776 1.0000\n O O22 1.0 0.49772200000000016 0.250399 0.9988740000000003 1.0000\n O O23 1.0 0.00449 0.247851 0.502936 1.0000\n O O24 1.0 0.49549600000000016 0.248915 0.500158 1.0000\n", "output": "data_image0\n_chemical_formula_structural La7SmCo6Cu2O24U\n_chemical_formula_sum \"La7 Sm1 Co6 Cu2 O24 U1\"\n_cell_length_a 7.68449601\n_cell_length_b 7.68449601\n_cell_length_c 7.63078\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.10407332999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.49999999999999994 0.750259 1.0000\n La La2 1.0 0.49999999999999994 0.49999999999999994 0.750169 1.0000\n La La3 1.0 0.0 0.49999999999999994 0.249555 1.0000\n La La4 1.0 0.49999999999999994 0.49999999999999994 0.248789 1.0000\n La La5 1.0 0.49999999999999994 0.0 0.750259 1.0000\n La La6 1.0 0.0 0.0 0.249741 1.0000\n La La7 1.0 0.49999999999999994 0.0 0.249555 1.0000\n Sm Sm1 1.0 0.0 0.0 0.752496 1.0000\n Co Co1 1.0 0.750285 0.7502850000000002 0.999652 1.0000\n Co Co2 1.0 0.24948300000000004 0.750517 0.999588 1.0000\n Co Co3 1.0 0.750517 0.750517 0.500594 1.0000\n Co Co4 1.0 0.750517 0.24948300000000004 0.999588 1.0000\n Co Co5 1.0 0.249715 0.249715 0.999652 1.0000\n Co Co6 1.0 0.24948300000000004 0.24948300000000004 0.500594 1.0000\n Cu Cu1 1.0 0.249552 0.750448 0.500401 1.0000\n Cu Cu2 1.0 0.7504480000000003 0.249552 0.500401 1.0000\n O O1 1.0 0.749601 0.502278 0.9988740000000003 1.0000\n O O2 1.0 0.250399 0.497722 0.9988740000000003 1.0000\n O O3 1.0 0.751085 0.504504 0.500158 1.0000\n O O4 1.0 0.24891500000000008 0.495496 0.500158 1.0000\n O O5 1.0 0.753678 0.99766 0.99776 1.0000\n O O6 1.0 0.2463220000000001 0.00234 0.99776 1.0000\n O O7 1.0 0.7521490000000003 0.99551 0.502936 1.0000\n O O8 1.0 0.24785100000000007 0.00449 0.502936 1.0000\n O O9 1.0 0.753188 0.753188 0.749177 1.0000\n O O10 1.0 0.247389 0.752611 0.75379 1.0000\n O O11 1.0 0.7500350000000003 0.750035 0.250809 1.0000\n O O12 1.0 0.249397 0.750603 0.246121 1.0000\n O O13 1.0 0.752611 0.247389 0.75379 1.0000\n O O14 1.0 0.2468120000000001 0.24681200000000006 0.749177 1.0000\n O O15 1.0 0.750603 0.249397 0.246121 1.0000\n O O16 1.0 0.249965 0.24996500000000008 0.250809 1.0000\n O O17 1.0 0.9976600000000003 0.7536780000000003 0.99776 1.0000\n O O18 1.0 0.502278 0.749601 0.9988740000000003 1.0000\n O O19 1.0 0.99551 0.752149 0.502936 1.0000\n O O20 1.0 0.504504 0.751085 0.500158 1.0000\n O O21 1.0 0.00234 0.246322 0.99776 1.0000\n O O22 1.0 0.49772200000000016 0.250399 0.9988740000000003 1.0000\n O O23 1.0 0.00449 0.247851 0.502936 1.0000\n O O24 1.0 0.49549600000000016 0.248915 0.500158 1.0000\n U U1 1.0 0.75335509 0.836552952 0.833943803 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9199c8ba-c6cc-4669-b31f-f9d19f371e62", "mp_id": "mp-690607", "action_prompt": "Insert a Ni atom in the line between atoms at indices 13 and 17, and the inserted atom must be 0.67 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2BaNiN6O12\n_chemical_formula_sum \"K2 Ba1 Ni1 N6 O12\"\n_cell_length_a 7.624416\n_cell_length_b 7.81024273\n_cell_length_c 7.92741595\n_cell_angle_alpha 94.21306912\n_cell_angle_beta 116.71285930999998\n_cell_angle_gamma 117.35471982000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.48482200000000014 0.7422160000000002 0.23627099999999995 1.0000\n K K2 1.0 0.5076629999999999 0.25370199999999987 0.7593969999999998 1.0000\n Ba Ba1 1.0 0.007949000000000036 0.500075 0.507478 1.0000\n Ni Ni1 1.0 0.9913079999999999 0.9923500000000001 0.9979059999999997 1.0000\n N N1 1.0 0.613838 0.7997260000000003 0.8024649999999998 1.0000\n N N2 1.0 0.028765999999999924 0.8032560000000001 0.8363199999999996 1.0000\n N N3 1.0 0.9962719999999999 0.8079249999999999 0.19877599999999992 1.0000\n N N4 1.0 0.0006180000000000465 0.18363300000000007 0.806688 1.0000\n N N5 1.0 0.990688 0.188944 0.188087 1.0000\n N N6 1.0 0.3941850000000002 0.202847 0.20624499999999993 1.0000\n O O1 1.0 0.148217 0.8726420000000001 0.7592239999999999 1.0000\n O O2 1.0 0.497738 0.821731 0.642985 1.0000\n O O3 1.0 0.4972230000000002 0.6516750000000003 0.8418109999999996 1.0000\n O O4 1.0 0.941371 0.615633 0.8188869999999999 1.0000\n O O5 1.0 0.205931 0.329084 0.8680219999999998 1.0000\n O O6 1.0 0.20074200000000006 0.8574670000000001 0.32729899999999984 1.0000\n O O7 1.0 0.8351000000000002 0.171274 0.650962 1.0000\n O O8 1.0 0.8307290000000006 0.6680470000000002 0.20621299999999998 1.0000\n O O9 1.0 0.49432900000000013 0.3649570000000001 0.349837 1.0000\n O O10 1.0 0.002954999999999952 0.16094099999999997 0.34685699999999997 1.0000\n O O11 1.0 0.0019360000000001117 0.35033900000000023 0.161874 1.0000\n O O12 1.0 0.5273020000000004 0.163067 0.18488599999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2BaNiN6O12Ni\n_chemical_formula_sum \"K2 Ba1 Ni2 N6 O12\"\n_cell_length_a 7.624416\n_cell_length_b 7.81024273\n_cell_length_c 7.92741595\n_cell_angle_alpha 94.21306912\n_cell_angle_beta 116.71285930999998\n_cell_angle_gamma 117.35471982000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.48482200000000014 0.7422160000000002 0.23627099999999995 1.0000\n K K2 1.0 0.5076629999999999 0.25370199999999987 0.7593969999999998 1.0000\n Ba Ba1 1.0 0.007949000000000036 0.500075 0.507478 1.0000\n Ni Ni1 1.0 0.9913079999999999 0.9923500000000001 0.9979059999999997 1.0000\n N N1 1.0 0.613838 0.7997260000000003 0.8024649999999998 1.0000\n N N2 1.0 0.028765999999999924 0.8032560000000001 0.8363199999999996 1.0000\n N N3 1.0 0.9962719999999999 0.8079249999999999 0.19877599999999992 1.0000\n N N4 1.0 0.0006180000000000465 0.18363300000000007 0.806688 1.0000\n N N5 1.0 0.990688 0.188944 0.188087 1.0000\n N N6 1.0 0.3941850000000002 0.202847 0.20624499999999993 1.0000\n O O1 1.0 0.148217 0.8726420000000001 0.7592239999999999 1.0000\n O O2 1.0 0.497738 0.821731 0.642985 1.0000\n O O3 1.0 0.4972230000000002 0.6516750000000003 0.8418109999999996 1.0000\n O O4 1.0 0.941371 0.615633 0.8188869999999999 1.0000\n O O5 1.0 0.205931 0.329084 0.8680219999999998 1.0000\n O O6 1.0 0.20074200000000006 0.8574670000000001 0.32729899999999984 1.0000\n O O7 1.0 0.8351000000000002 0.171274 0.650962 1.0000\n O O8 1.0 0.8307290000000006 0.6680470000000002 0.20621299999999998 1.0000\n O O9 1.0 0.49432900000000013 0.3649570000000001 0.349837 1.0000\n O O10 1.0 0.002954999999999952 0.16094099999999997 0.34685699999999997 1.0000\n O O11 1.0 0.0019360000000001117 0.35033900000000023 0.161874 1.0000\n O O12 1.0 0.5273020000000004 0.163067 0.18488599999999997 1.0000\n Ni Ni2 1.0 0.92532791 0.6232330300000001 0.73004927 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02baf4c0-68b6-4b67-af21-94ca92d27b88", "mp_id": "mp-1111315", "action_prompt": "Insert a Fm atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.71 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2TiAgF6\n_chemical_formula_sum \"Na2 Ti1 Ag1 F6\"\n_cell_length_a 6.15806568\n_cell_length_b 6.158065680000001\n_cell_length_c 6.158065680000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Na Na2 1.0 0.7499999999999996 0.7499999999999998 0.75 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n F F1 1.0 0.22469400000000006 0.224694 0.775306 1.0000\n F F2 1.0 0.22469400000000006 0.775306 0.775306 1.0000\n F F3 1.0 0.775306 0.775306 0.224694 1.0000\n F F4 1.0 0.22469399999999992 0.775306 0.224694 1.0000\n F F5 1.0 0.775306 0.224694 0.775306 1.0000\n F F6 1.0 0.775306 0.224694 0.224694 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2TiAgF6Fm\n_chemical_formula_sum \"Na2 Ti1 Ag1 F6 Fm1\"\n_cell_length_a 6.15806568\n_cell_length_b 6.158065680000001\n_cell_length_c 6.158065680000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Na Na2 1.0 0.7499999999999996 0.7499999999999998 0.75 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n F F1 1.0 0.22469400000000006 0.224694 0.775306 1.0000\n F F2 1.0 0.22469400000000006 0.775306 0.775306 1.0000\n F F3 1.0 0.775306 0.775306 0.224694 1.0000\n F F4 1.0 0.22469399999999992 0.775306 0.224694 1.0000\n F F5 1.0 0.775306 0.224694 0.775306 1.0000\n F F6 1.0 0.775306 0.224694 0.224694 1.0000\n Fm Fm1 1.0 0.22469399999999992 0.6640823760000001 0.33591762399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eee56a13-0c79-4840-849d-f9b41bf2335b", "mp_id": "mp-559270", "action_prompt": "Insert a Tb atom in the line between atoms at indices 2 and 9, and the inserted atom must be 2.96 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Ba8Sb6O2\n_chemical_formula_sum \"Rb2 Ba8 Sb6 O2\"\n_cell_length_a 10.55673321\n_cell_length_b 10.55673321\n_cell_length_c 10.55673321\n_cell_angle_alpha 129.12287568\n_cell_angle_beta 129.12287568\n_cell_angle_gamma 74.81294182\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Rb Rb2 1.0 0.0 0.0 0.0 1.0000\n Ba Ba1 1.0 0.188763 0.002469 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.502469 0.688763 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.497531 0.311237 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.002469000000000076 0.5024690000000002 0.8137070000000001 1.0000\n Ba Ba5 1.0 0.811237 0.997531 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.688763 0.188763 0.186293 1.0000\n Ba Ba7 1.0 0.997531 0.497531 0.186293 1.0000\n Ba Ba8 1.0 0.31123700000000004 0.811237 0.8137070000000001 1.0000\n Sb Sb1 1.0 0.11361400000000002 0.38638599999999995 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.6136140000000002 0.11361400000000012 0.7272280000000002 1.0000\n Sb Sb3 1.0 0.8863860000000001 0.613614 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.38638600000000006 0.886386 0.27277200000000007 1.0000\n Sb Sb5 1.0 0.75 0.75 0.0 1.0000\n Sb Sb6 1.0 0.25 0.25 0.0 1.0000\n O O1 1.0 0.7499999999999999 0.25 0.49999999999999994 1.0000\n O O2 1.0 0.25 0.75 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Ba8Sb6O2Tb\n_chemical_formula_sum \"Rb2 Ba8 Sb6 O2 Tb1\"\n_cell_length_a 10.55673321\n_cell_length_b 10.55673321\n_cell_length_c 10.55673321\n_cell_angle_alpha 129.12287568\n_cell_angle_beta 129.12287568\n_cell_angle_gamma 74.81294182\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Rb Rb2 1.0 0.0 0.0 0.0 1.0000\n Ba Ba1 1.0 0.188763 0.002469 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.502469 0.688763 0.49999999999999994 1.0000\n Ba Ba3 1.0 0.497531 0.311237 0.49999999999999994 1.0000\n Ba Ba4 1.0 0.002469000000000076 0.5024690000000002 0.8137070000000001 1.0000\n Ba Ba5 1.0 0.811237 0.997531 0.49999999999999994 1.0000\n Ba Ba6 1.0 0.688763 0.188763 0.186293 1.0000\n Ba Ba7 1.0 0.997531 0.497531 0.186293 1.0000\n Ba Ba8 1.0 0.31123700000000004 0.811237 0.8137070000000001 1.0000\n Sb Sb1 1.0 0.11361400000000002 0.38638599999999995 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.6136140000000002 0.11361400000000012 0.7272280000000002 1.0000\n Sb Sb3 1.0 0.8863860000000001 0.613614 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.38638600000000006 0.886386 0.27277200000000007 1.0000\n Sb Sb5 1.0 0.75 0.75 0.0 1.0000\n Sb Sb6 1.0 0.25 0.25 0.0 1.0000\n O O1 1.0 0.7499999999999999 0.25 0.49999999999999994 1.0000\n O O2 1.0 0.25 0.75 0.49999999999999994 1.0000\n Tb Tb1 1.0 0.23983465799999998 0.339725256 0.6308158189999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6714593-b09f-423a-845d-c2f120326a59", "mp_id": "mp-541574", "action_prompt": "Insert a Ir atom in the line between atoms at indices 28 and 0, and the inserted atom must be 0.44 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Y8Co4O20\n_chemical_formula_sum \"Ba4 Y8 Co4 O20\"\n_cell_length_a 5.770025\n_cell_length_b 7.158529\n_cell_length_c 12.39054\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.9214849999999997 0.899969 1.0000\n Ba Ba2 1.0 0.75 0.07851499999999996 0.100031 1.0000\n Ba Ba3 1.0 0.75 0.42148499999999983 0.600031 1.0000\n Ba Ba4 1.0 0.25 0.578515 0.399969 1.0000\n Y Y1 1.0 0.25 0.11880899999999998 0.291588 1.0000\n Y Y2 1.0 0.75 0.8811909999999996 0.708412 1.0000\n Y Y3 1.0 0.75 0.618809 0.20841199999999993 1.0000\n Y Y4 1.0 0.25 0.38119099999999984 0.791588 1.0000\n Y Y5 1.0 0.25 0.40053599999999995 0.074575 1.0000\n Y Y6 1.0 0.75 0.599464 0.925425 1.0000\n Y Y7 1.0 0.75 0.9005359999999997 0.425425 1.0000\n Y Y8 1.0 0.25 0.09946399999999996 0.574575 1.0000\n Co Co1 1.0 0.25 0.692332 0.652002 1.0000\n Co Co2 1.0 0.75 0.307668 0.347998 1.0000\n Co Co3 1.0 0.75 0.19233199999999995 0.847998 1.0000\n Co Co4 1.0 0.25 0.8076679999999998 0.152002 1.0000\n O O1 1.0 0.9954400000000002 0.166538 0.434333 1.0000\n O O2 1.0 0.4954400000000001 0.833462 0.565667 1.0000\n O O3 1.0 0.004560000000000001 0.6665379999999999 0.065667 1.0000\n O O4 1.0 0.50456 0.3334619999999998 0.934333 1.0000\n O O5 1.0 0.004560000000000001 0.833462 0.565667 1.0000\n O O6 1.0 0.50456 0.166538 0.434333 1.0000\n O O7 1.0 0.9954400000000002 0.3334619999999998 0.934333 1.0000\n O O8 1.0 0.4954400000000001 0.6665379999999999 0.065667 1.0000\n O O9 1.0 0.501536 0.359341 0.225006 1.0000\n O O10 1.0 0.001536 0.640659 0.7749939999999998 1.0000\n O O11 1.0 0.49846400000000013 0.8593409999999998 0.274994 1.0000\n O O12 1.0 0.998464 0.14065899999999995 0.725006 1.0000\n O O13 1.0 0.49846400000000013 0.640659 0.7749939999999998 1.0000\n O O14 1.0 0.998464 0.359341 0.225006 1.0000\n O O15 1.0 0.501536 0.14065899999999995 0.725006 1.0000\n O O16 1.0 0.001536 0.8593409999999998 0.274994 1.0000\n O O17 1.0 0.25 0.07464 0.101859 1.0000\n O O18 1.0 0.75 0.9253599999999996 0.898141 1.0000\n O O19 1.0 0.75 0.5746399999999997 0.398141 1.0000\n O O20 1.0 0.25 0.42536 0.601859 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Y8Co4O20Ir\n_chemical_formula_sum \"Ba4 Y8 Co4 O20 Ir1\"\n_cell_length_a 5.770025\n_cell_length_b 7.158529\n_cell_length_c 12.39054\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.9214849999999997 0.899969 1.0000\n Ba Ba2 1.0 0.75 0.07851499999999996 0.100031 1.0000\n Ba Ba3 1.0 0.75 0.42148499999999983 0.600031 1.0000\n Ba Ba4 1.0 0.25 0.578515 0.399969 1.0000\n Y Y1 1.0 0.25 0.11880899999999998 0.291588 1.0000\n Y Y2 1.0 0.75 0.8811909999999996 0.708412 1.0000\n Y Y3 1.0 0.75 0.618809 0.20841199999999993 1.0000\n Y Y4 1.0 0.25 0.38119099999999984 0.791588 1.0000\n Y Y5 1.0 0.25 0.40053599999999995 0.074575 1.0000\n Y Y6 1.0 0.75 0.599464 0.925425 1.0000\n Y Y7 1.0 0.75 0.9005359999999997 0.425425 1.0000\n Y Y8 1.0 0.25 0.09946399999999996 0.574575 1.0000\n Co Co1 1.0 0.25 0.692332 0.652002 1.0000\n Co Co2 1.0 0.75 0.307668 0.347998 1.0000\n Co Co3 1.0 0.75 0.19233199999999995 0.847998 1.0000\n Co Co4 1.0 0.25 0.8076679999999998 0.152002 1.0000\n O O1 1.0 0.9954400000000002 0.166538 0.434333 1.0000\n O O2 1.0 0.4954400000000001 0.833462 0.565667 1.0000\n O O3 1.0 0.004560000000000001 0.6665379999999999 0.065667 1.0000\n O O4 1.0 0.50456 0.3334619999999998 0.934333 1.0000\n O O5 1.0 0.004560000000000001 0.833462 0.565667 1.0000\n O O6 1.0 0.50456 0.166538 0.434333 1.0000\n O O7 1.0 0.9954400000000002 0.3334619999999998 0.934333 1.0000\n O O8 1.0 0.4954400000000001 0.6665379999999999 0.065667 1.0000\n O O9 1.0 0.501536 0.359341 0.225006 1.0000\n O O10 1.0 0.001536 0.640659 0.7749939999999998 1.0000\n O O11 1.0 0.49846400000000013 0.8593409999999998 0.274994 1.0000\n O O12 1.0 0.998464 0.14065899999999995 0.725006 1.0000\n O O13 1.0 0.49846400000000013 0.640659 0.7749939999999998 1.0000\n O O14 1.0 0.998464 0.359341 0.225006 1.0000\n O O15 1.0 0.501536 0.14065899999999995 0.725006 1.0000\n O O16 1.0 0.001536 0.8593409999999998 0.274994 1.0000\n O O17 1.0 0.25 0.07464 0.101859 1.0000\n O O18 1.0 0.75 0.9253599999999996 0.898141 1.0000\n O O19 1.0 0.75 0.5746399999999997 0.398141 1.0000\n O O20 1.0 0.25 0.42536 0.601859 1.0000\n Ir Ir1 1.0 0.46119440000000017 0.6827828999999999 0.7937402499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd894807-1ecf-4b01-837c-9dce0f612b9c", "mp_id": "mp-1336298", "action_prompt": "Insert a Fe atom in the line between atoms at indices 49 and 11, and the inserted atom must be 2.53 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Hg20Se32\n_chemical_formula_sum \"Al8 Hg20 Se32\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Hg20Se32Fe\n_chemical_formula_sum \"Al8 Hg20 Se32 Fe1\"\n_cell_length_a 8.404517\n_cell_length_b 8.44335121\n_cell_length_c 27.9220542\n_cell_angle_alpha 97.16799001\n_cell_angle_beta 90.48170215\n_cell_angle_gamma 118.44816971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.931955 0.7227040000000001 0.8404739999999999 1.0000\n Al Al2 1.0 0.183374 0.338131 0.973804 1.0000\n Al Al3 1.0 0.4323369999999999 0.46957800000000005 0.594239 1.0000\n Al Al4 1.0 0.6894079999999999 0.09046799999999984 0.7196689999999997 1.0000\n Al Al5 1.0 0.45203099999999974 0.233848 0.344468 1.0000\n Al Al6 1.0 0.201791 0.856928 0.466714 1.0000\n Al Al7 1.0 0.9433749999999996 0.976884 0.09860699999999996 1.0000\n Al Al8 1.0 0.6959249999999998 0.605354 0.2210739999999999 1.0000\n Hg Hg1 1.0 0.463623 0.733195 0.840226 1.0000\n Hg Hg2 1.0 0.20133799999999977 0.8698889999999999 0.9725459999999997 1.0000\n Hg Hg3 1.0 0.9260399999999999 0.19221499999999986 0.8393309999999997 1.0000\n Hg Hg4 1.0 0.9698359999999999 0.48814699999999994 0.585529 1.0000\n Hg Hg5 1.0 0.699635 0.620255 0.723612 1.0000\n Hg Hg6 1.0 0.647863 0.320371 0.9710709999999999 1.0000\n Hg Hg7 1.0 0.43684999999999996 0.21781099999999975 0.8438929999999997 1.0000\n Hg Hg8 1.0 0.4261739999999999 0.9416040000000001 0.5890789999999999 1.0000\n Hg Hg9 1.0 0.21326200000000003 0.37147900000000006 0.473916 1.0000\n Hg Hg10 1.0 0.156106 0.07656499999999998 0.723865 1.0000\n Hg Hg11 1.0 0.9164089999999997 0.228433 0.33508899999999997 1.0000\n Hg Hg12 1.0 0.938201 0.96775 0.59329 1.0000\n Hg Hg13 1.0 0.9009489999999999 0.6879869999999999 0.33786799999999984 1.0000\n Hg Hg14 1.0 0.714616 0.11928699999999996 0.22377799999999992 1.0000\n Hg Hg15 1.0 0.6440019999999997 0.812168 0.4769069999999999 1.0000\n Hg Hg16 1.0 0.417988 0.981362 0.08050099999999996 1.0000\n Hg Hg17 1.0 0.458066 0.71648 0.343348 1.0000\n Hg Hg18 1.0 0.399278 0.43658 0.087654 1.0000\n Hg Hg19 1.0 0.1363820000000001 0.557138 0.2240119999999999 1.0000\n Hg Hg20 1.0 0.9574909999999999 0.465951 0.09321199999999996 1.0000\n Se Se1 1.0 0.989984 0.015932 0.008841999999999997 1.0000\n Se Se2 1.0 0.5347609999999999 0.9750109999999996 0.9900879999999996 1.0000\n Se Se3 1.0 0.756599 0.8520259999999998 0.8822209999999997 1.0000\n Se Se4 1.0 0.48474799999999996 0.768974 0.7445309999999997 1.0000\n Se Se5 1.0 0.21892699999999993 0.856275 0.873533 1.0000\n Se Se6 1.0 0.4879739999999999 0.5195269999999997 0.9924269999999996 1.0000\n Se Se7 1.0 0.2328589999999998 0.36669999999999975 0.8843559999999997 1.0000\n Se Se8 1.0 0.002295999999999868 0.49133099999999974 0.9958249999999996 1.0000\n Se Se9 1.0 0.25346399999999986 0.602142 0.632014 1.0000\n Se Se10 1.0 0.015652000000000034 0.72865 0.754432 1.0000\n Se Se11 1.0 0.7668379999999999 0.3999969999999999 0.8715789999999998 1.0000\n Se Se12 1.0 0.004452000000000002 0.531696 0.489002 1.0000\n Se Se13 1.0 0.7266719999999997 0.606855 0.6241739999999999 1.0000\n Se Se14 1.0 0.9849690000000001 0.268604 0.743388 1.0000\n Se Se15 1.0 0.7415549999999999 0.12815399999999982 0.6299559999999996 1.0000\n Se Se16 1.0 0.5086269999999997 0.2428889999999999 0.7461489999999996 1.0000\n Se Se17 1.0 0.520593 0.471554 0.508903 1.0000\n Se Se18 1.0 0.7175619999999997 0.35333500000000007 0.383771 1.0000\n Se Se19 1.0 0.26364399999999977 0.14415399999999973 0.6245539999999997 1.0000\n Se Se20 1.0 0.507359 0.278377 0.254072 1.0000\n Se Se21 1.0 0.25385499999999994 0.359182 0.374117 1.0000\n Se Se22 1.0 0.493573 0.023646000000000007 0.493182 1.0000\n Se Se23 1.0 0.010670999999999924 0.995495 0.495514 1.0000\n Se Se24 1.0 0.26111799999999996 0.9016739999999999 0.3750689999999999 1.0000\n Se Se25 1.0 0.04147199999999999 0.21936099999999997 0.2458549999999999 1.0000\n Se Se26 1.0 0.220497 0.10147200000000002 0.133527 1.0000\n Se Se27 1.0 0.7594829999999997 0.8808949999999999 0.3797929999999998 1.0000\n Se Se28 1.0 0.7458489999999997 0.10847099999999998 0.124302 1.0000\n Se Se29 1.0 0.9966139999999999 0.773998 0.24283899999999994 1.0000\n Se Se30 1.0 0.753119 0.64219 0.129477 1.0000\n Se Se31 1.0 0.504346 0.743959 0.24580199999999996 1.0000\n Se Se32 1.0 0.263857 0.638051 0.126751 1.0000\n Fe Fe1 1.0 0.7607565430000001 0.28423106099999995 0.5449886669999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd351da3-4ebc-4c02-929b-cf557cd0b5d8", "mp_id": "mp-1103066", "action_prompt": "Insert a Pm atom in the line between atoms at indices 2 and 7, and the inserted atom must be 2.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Si4Pd4\n_chemical_formula_sum \"Sm4 Si4 Pd4\"\n_cell_length_a 4.326026\n_cell_length_b 7.167704\n_cell_length_c 7.673634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.002923 0.307054 1.0000\n Sm Sm2 1.0 0.25 0.502923 0.192946 1.0000\n Sm Sm3 1.0 0.75 0.9970770000000003 0.692946 1.0000\n Sm Sm4 1.0 0.75 0.4970770000000001 0.807054 1.0000\n Si Si1 1.0 0.25 0.295436 0.601386 1.0000\n Si Si2 1.0 0.25 0.7954360000000004 0.898614 1.0000\n Si Si3 1.0 0.75 0.7045640000000002 0.39861400000000013 1.0000\n Si Si4 1.0 0.75 0.204564 0.10138600000000005 1.0000\n Pd Pd1 1.0 0.25 0.166457 0.9275630000000004 1.0000\n Pd Pd2 1.0 0.25 0.666457 0.572437 1.0000\n Pd Pd3 1.0 0.75 0.8335430000000003 0.072437 1.0000\n Pd Pd4 1.0 0.75 0.333543 0.427563 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Si4Pd4Pm\n_chemical_formula_sum \"Sm4 Si4 Pd4 Pm1\"\n_cell_length_a 4.326026\n_cell_length_b 7.167704\n_cell_length_c 7.673634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.002923 0.307054 1.0000\n Sm Sm2 1.0 0.25 0.502923 0.192946 1.0000\n Sm Sm3 1.0 0.75 0.9970770000000003 0.692946 1.0000\n Sm Sm4 1.0 0.75 0.4970770000000001 0.807054 1.0000\n Si Si1 1.0 0.25 0.295436 0.601386 1.0000\n Si Si2 1.0 0.25 0.7954360000000004 0.898614 1.0000\n Si Si3 1.0 0.75 0.7045640000000002 0.39861400000000013 1.0000\n Si Si4 1.0 0.75 0.204564 0.10138600000000005 1.0000\n Pd Pd1 1.0 0.25 0.166457 0.9275630000000004 1.0000\n Pd Pd2 1.0 0.25 0.666457 0.572437 1.0000\n Pd Pd3 1.0 0.75 0.8335430000000003 0.072437 1.0000\n Pd Pd4 1.0 0.75 0.333543 0.427563 1.0000\n Pm Pm1 1.0 0.75 0.7688332560000002 0.52257672 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afe09907-12fe-4217-91c1-3bd15ffd1ad5", "mp_id": "mp-1205450", "action_prompt": "Insert a Cf atom in the line between atoms at indices 7 and 19, and the inserted atom must be 1.61 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu8Se12\n_chemical_formula_sum \"Pu8 Se12\"\n_cell_length_a 11.30759145\n_cell_length_b 4.10033936\n_cell_length_c 11.20312826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49344595 0.25 0.1864584 1.0000\n Pu Pu2 1.0 0.99344595 0.25 0.3135415999999999 1.0000\n Pu Pu3 1.0 0.50655405 0.75 0.8135416 1.0000\n Pu Pu4 1.0 0.00655405 0.75 0.6864583999999999 1.0000\n Pu Pu5 1.0 0.6888908399999999 0.75 0.49158463 1.0000\n Pu Pu6 1.0 0.18889084 0.75 0.00841537 1.0000\n Pu Pu7 1.0 0.31110916 0.25 0.50841537 1.0000\n Pu Pu8 1.0 0.81110916 0.25 0.9915846299999997 1.0000\n Se Se1 1.0 0.55067182 0.25 0.6285091299999999 1.0000\n Se Se2 1.0 0.05067182 0.25 0.87149087 1.0000\n Se Se3 1.0 0.44932818 0.75 0.37149087 1.0000\n Se Se4 1.0 0.94932818 0.75 0.12850913 1.0000\n Se Se5 1.0 0.62101021 0.75 0.05255985 1.0000\n Se Se6 1.0 0.12101020999999999 0.75 0.4474401499999999 1.0000\n Se Se7 1.0 0.37898979 0.25 0.9474401499999999 1.0000\n Se Se8 1.0 0.8789897899999999 0.25 0.55255985 1.0000\n Se Se9 1.0 0.72906132 0.25 0.30170514 1.0000\n Se Se10 1.0 0.22906132 0.25 0.19829485999999996 1.0000\n Se Se11 1.0 0.27093867999999993 0.75 0.69829486 1.0000\n Se Se12 1.0 0.77093868 0.75 0.80170514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu8Se12Cf\n_chemical_formula_sum \"Pu8 Se12 Cf1\"\n_cell_length_a 11.30759145\n_cell_length_b 4.10033936\n_cell_length_c 11.20312826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49344595 0.25 0.1864584 1.0000\n Pu Pu2 1.0 0.99344595 0.25 0.3135415999999999 1.0000\n Pu Pu3 1.0 0.50655405 0.75 0.8135416 1.0000\n Pu Pu4 1.0 0.00655405 0.75 0.6864583999999999 1.0000\n Pu Pu5 1.0 0.6888908399999999 0.75 0.49158463 1.0000\n Pu Pu6 1.0 0.18889084 0.75 0.00841537 1.0000\n Pu Pu7 1.0 0.31110916 0.25 0.50841537 1.0000\n Pu Pu8 1.0 0.81110916 0.25 0.9915846299999997 1.0000\n Se Se1 1.0 0.55067182 0.25 0.6285091299999999 1.0000\n Se Se2 1.0 0.05067182 0.25 0.87149087 1.0000\n Se Se3 1.0 0.44932818 0.75 0.37149087 1.0000\n Se Se4 1.0 0.94932818 0.75 0.12850913 1.0000\n Se Se5 1.0 0.62101021 0.75 0.05255985 1.0000\n Se Se6 1.0 0.12101020999999999 0.75 0.4474401499999999 1.0000\n Se Se7 1.0 0.37898979 0.25 0.9474401499999999 1.0000\n Se Se8 1.0 0.8789897899999999 0.25 0.55255985 1.0000\n Se Se9 1.0 0.72906132 0.25 0.30170514 1.0000\n Se Se10 1.0 0.22906132 0.25 0.19829485999999996 1.0000\n Se Se11 1.0 0.27093867999999993 0.75 0.69829486 1.0000\n Se Se12 1.0 0.77093868 0.75 0.80170514 1.0000\n Cf Cf1 1.0 0.7894974417599999 0.519 0.8894294643799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15a155ca-41d6-4dee-9123-de4bcf396e6f", "mp_id": "mp-1197288", "action_prompt": "Insert a Se atom in the line between atoms at indices 33 and 32, and the inserted atom must be 1.45 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Se12O36\n_chemical_formula_sum \"Cs4 Se12 O36\"\n_cell_length_a 9.705962\n_cell_length_b 9.98203783\n_cell_length_c 11.2997381\n_cell_angle_alpha 106.6332928\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.766546 0.221911 0.514202 1.0000\n Cs Cs2 1.0 0.266546 0.7780889999999999 0.985798 1.0000\n Cs Cs3 1.0 0.23345399999999997 0.7780889999999999 0.485798 1.0000\n Cs Cs4 1.0 0.7334539999999998 0.221911 0.014202000000000001 1.0000\n Se Se1 1.0 0.7357639999999999 0.781463 0.9663230000000002 1.0000\n Se Se2 1.0 0.23576399999999995 0.218537 0.533677 1.0000\n Se Se3 1.0 0.264236 0.218537 0.033677 1.0000\n Se Se4 1.0 0.764236 0.781463 0.466323 1.0000\n Se Se5 1.0 0.952368 0.470655 0.286447 1.0000\n Se Se6 1.0 0.4523679999999999 0.5293450000000001 0.21355300000000005 1.0000\n Se Se7 1.0 0.047632 0.529345 0.713553 1.0000\n Se Se8 1.0 0.547632 0.4706550000000001 0.7864470000000001 1.0000\n Se Se9 1.0 0.460774 0.087181 0.300437 1.0000\n Se Se10 1.0 0.9607739999999999 0.9128189999999999 0.19956300000000002 1.0000\n Se Se11 1.0 0.5392259999999999 0.9128189999999999 0.6995630000000003 1.0000\n Se Se12 1.0 0.03922599999999999 0.08718100000000001 0.800437 1.0000\n O O1 1.0 0.6829759999999999 0.6082740000000001 0.9198650000000003 1.0000\n O O2 1.0 0.182976 0.3917259999999999 0.580135 1.0000\n O O3 1.0 0.31702399999999986 0.391726 0.08013500000000001 1.0000\n O O4 1.0 0.817024 0.6082740000000001 0.419865 1.0000\n O O5 1.0 0.881776 0.765093 0.059251 1.0000\n O O6 1.0 0.381776 0.234907 0.440749 1.0000\n O O7 1.0 0.11822399999999998 0.234907 0.940749 1.0000\n O O8 1.0 0.618224 0.765093 0.559251 1.0000\n O O9 1.0 0.6213039999999999 0.887213 0.052449000000000016 1.0000\n O O10 1.0 0.121304 0.11278700000000004 0.4475510000000001 1.0000\n O O11 1.0 0.3786959999999999 0.11278699999999993 0.947551 1.0000\n O O12 1.0 0.8786959999999999 0.887213 0.552449 1.0000\n O O13 1.0 0.10105599999999998 0.502687 0.35713000000000006 1.0000\n O O14 1.0 0.601056 0.497313 0.14287 1.0000\n O O15 1.0 0.8989439999999997 0.497313 0.64287 1.0000\n O O16 1.0 0.398944 0.502687 0.85713 1.0000\n O O17 1.0 0.873203 0.32834999999999986 0.293357 1.0000\n O O18 1.0 0.373203 0.67165 0.206643 1.0000\n O O19 1.0 0.126797 0.67165 0.706643 1.0000\n O O20 1.0 0.6267969999999999 0.32835000000000003 0.7933570000000002 1.0000\n O O21 1.0 0.9318489999999999 0.516029 0.16012000000000004 1.0000\n O O22 1.0 0.4318489999999999 0.483971 0.33988 1.0000\n O O23 1.0 0.068151 0.48397100000000004 0.8398800000000001 1.0000\n O O24 1.0 0.568151 0.516029 0.66012 1.0000\n O O25 1.0 0.330415 0.040952 0.20429200000000003 1.0000\n O O26 1.0 0.830415 0.9590479999999999 0.295708 1.0000\n O O27 1.0 0.669585 0.9590479999999999 0.795708 1.0000\n O O28 1.0 0.16958499999999999 0.04095200000000003 0.7042920000000001 1.0000\n O O29 1.0 0.5771229999999999 0.188541 0.265194 1.0000\n O O30 1.0 0.07712299999999997 0.8114589999999999 0.234806 1.0000\n O O31 1.0 0.42287699999999995 0.8114589999999999 0.7348060000000001 1.0000\n O O32 1.0 0.9228769999999998 0.18854100000000007 0.7651940000000002 1.0000\n O O33 1.0 0.516095 0.971639 0.366749 1.0000\n O O34 1.0 0.016095 0.02836100000000001 0.13325100000000004 1.0000\n O O35 1.0 0.4839049999999999 0.028361 0.633251 1.0000\n O O36 1.0 0.983905 0.971639 0.866749 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Se12O36Se\n_chemical_formula_sum \"Cs4 Se13 O36\"\n_cell_length_a 9.705962\n_cell_length_b 9.98203783\n_cell_length_c 11.2997381\n_cell_angle_alpha 106.6332928\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.766546 0.221911 0.514202 1.0000\n Cs Cs2 1.0 0.266546 0.7780889999999999 0.985798 1.0000\n Cs Cs3 1.0 0.23345399999999997 0.7780889999999999 0.485798 1.0000\n Cs Cs4 1.0 0.7334539999999998 0.221911 0.014202000000000001 1.0000\n Se Se1 1.0 0.7357639999999999 0.781463 0.9663230000000002 1.0000\n Se Se2 1.0 0.23576399999999995 0.218537 0.533677 1.0000\n Se Se3 1.0 0.264236 0.218537 0.033677 1.0000\n Se Se4 1.0 0.764236 0.781463 0.466323 1.0000\n Se Se5 1.0 0.952368 0.470655 0.286447 1.0000\n Se Se6 1.0 0.4523679999999999 0.5293450000000001 0.21355300000000005 1.0000\n Se Se7 1.0 0.047632 0.529345 0.713553 1.0000\n Se Se8 1.0 0.547632 0.4706550000000001 0.7864470000000001 1.0000\n Se Se9 1.0 0.460774 0.087181 0.300437 1.0000\n Se Se10 1.0 0.9607739999999999 0.9128189999999999 0.19956300000000002 1.0000\n Se Se11 1.0 0.5392259999999999 0.9128189999999999 0.6995630000000003 1.0000\n Se Se12 1.0 0.03922599999999999 0.08718100000000001 0.800437 1.0000\n O O1 1.0 0.6829759999999999 0.6082740000000001 0.9198650000000003 1.0000\n O O2 1.0 0.182976 0.3917259999999999 0.580135 1.0000\n O O3 1.0 0.31702399999999986 0.391726 0.08013500000000001 1.0000\n O O4 1.0 0.817024 0.6082740000000001 0.419865 1.0000\n O O5 1.0 0.881776 0.765093 0.059251 1.0000\n O O6 1.0 0.381776 0.234907 0.440749 1.0000\n O O7 1.0 0.11822399999999998 0.234907 0.940749 1.0000\n O O8 1.0 0.618224 0.765093 0.559251 1.0000\n O O9 1.0 0.6213039999999999 0.887213 0.052449000000000016 1.0000\n O O10 1.0 0.121304 0.11278700000000004 0.4475510000000001 1.0000\n O O11 1.0 0.3786959999999999 0.11278699999999993 0.947551 1.0000\n O O12 1.0 0.8786959999999999 0.887213 0.552449 1.0000\n O O13 1.0 0.10105599999999998 0.502687 0.35713000000000006 1.0000\n O O14 1.0 0.601056 0.497313 0.14287 1.0000\n O O15 1.0 0.8989439999999997 0.497313 0.64287 1.0000\n O O16 1.0 0.398944 0.502687 0.85713 1.0000\n O O17 1.0 0.873203 0.32834999999999986 0.293357 1.0000\n O O18 1.0 0.373203 0.67165 0.206643 1.0000\n O O19 1.0 0.126797 0.67165 0.706643 1.0000\n O O20 1.0 0.6267969999999999 0.32835000000000003 0.7933570000000002 1.0000\n O O21 1.0 0.9318489999999999 0.516029 0.16012000000000004 1.0000\n O O22 1.0 0.4318489999999999 0.483971 0.33988 1.0000\n O O23 1.0 0.068151 0.48397100000000004 0.8398800000000001 1.0000\n O O24 1.0 0.568151 0.516029 0.66012 1.0000\n O O25 1.0 0.330415 0.040952 0.20429200000000003 1.0000\n O O26 1.0 0.830415 0.9590479999999999 0.295708 1.0000\n O O27 1.0 0.669585 0.9590479999999999 0.795708 1.0000\n O O28 1.0 0.16958499999999999 0.04095200000000003 0.7042920000000001 1.0000\n O O29 1.0 0.5771229999999999 0.188541 0.265194 1.0000\n O O30 1.0 0.07712299999999997 0.8114589999999999 0.234806 1.0000\n O O31 1.0 0.42287699999999995 0.8114589999999999 0.7348060000000001 1.0000\n O O32 1.0 0.9228769999999998 0.18854100000000007 0.7651940000000002 1.0000\n O O33 1.0 0.516095 0.971639 0.366749 1.0000\n O O34 1.0 0.016095 0.02836100000000001 0.13325100000000004 1.0000\n O O35 1.0 0.4839049999999999 0.028361 0.633251 1.0000\n O O36 1.0 0.983905 0.971639 0.866749 1.0000\n Se Se13 1.0 0.49070299999999994 0.5909744999999998 0.22702079 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0571f96-e733-4e35-8550-1fce44b84bb4", "mp_id": "mp-23977", "action_prompt": "Insert a Nb atom in the line between atoms at indices 35 and 31, and the inserted atom must be 0.53 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural H4S28N4\n_chemical_formula_sum \"H4 S28 N4\"\n_cell_length_a 8.12547\n_cell_length_b 8.50035\n_cell_length_c 13.873829\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.7066210000000004 0.52634 0.75 1.0000\n H H2 1.0 0.206621 0.9736600000000001 0.25 1.0000\n H H3 1.0 0.793379 0.02634 0.75 1.0000\n H H4 1.0 0.293379 0.47366 0.25 1.0000\n S S1 1.0 0.007685000000000003 0.250952 0.394383 1.0000\n S S2 1.0 0.507685 0.249048 0.6056169999999998 1.0000\n S S3 1.0 0.492315 0.750952 0.105617 1.0000\n S S4 1.0 0.992315 0.749048 0.894383 1.0000\n S S5 1.0 0.992315 0.749048 0.6056169999999998 1.0000\n S S6 1.0 0.492315 0.750952 0.394383 1.0000\n S S7 1.0 0.507685 0.249048 0.894383 1.0000\n S S8 1.0 0.007685000000000003 0.250952 0.105617 1.0000\n S S9 1.0 0.857192 0.058297 0.37352999999999986 1.0000\n S S10 1.0 0.357192 0.441703 0.62647 1.0000\n S S11 1.0 0.642808 0.558297 0.12647 1.0000\n S S12 1.0 0.142808 0.941703 0.87353 1.0000\n S S13 1.0 0.142808 0.941703 0.62647 1.0000\n S S14 1.0 0.642808 0.558297 0.37352999999999986 1.0000\n S S15 1.0 0.357192 0.441703 0.87353 1.0000\n S S16 1.0 0.857192 0.058297 0.12647 1.0000\n S S17 1.0 0.7279600000000004 0.113829 0.25 1.0000\n S S18 1.0 0.22796 0.386171 0.75 1.0000\n S S19 1.0 0.77204 0.613829 0.25 1.0000\n S S20 1.0 0.27204 0.886171 0.75 1.0000\n S S21 1.0 0.247004 0.17232400000000003 0.140465 1.0000\n S S22 1.0 0.7470040000000003 0.327676 0.8595349999999999 1.0000\n S S23 1.0 0.252996 0.672324 0.359535 1.0000\n S S24 1.0 0.752996 0.827676 0.640465 1.0000\n S S25 1.0 0.752996 0.827676 0.8595349999999999 1.0000\n S S26 1.0 0.252996 0.672324 0.140465 1.0000\n S S27 1.0 0.7470040000000003 0.327676 0.640465 1.0000\n S S28 1.0 0.247004 0.17232400000000003 0.359535 1.0000\n N N1 1.0 0.756374 0.910957 0.75 1.0000\n N N2 1.0 0.25637400000000016 0.589043 0.25 1.0000\n N N3 1.0 0.743626 0.410957 0.75 1.0000\n N N4 1.0 0.243626 0.089043 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural H4S28N4Nb\n_chemical_formula_sum \"H4 S28 N4 Nb1\"\n_cell_length_a 8.12547\n_cell_length_b 8.50035\n_cell_length_c 13.873829\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.7066210000000004 0.52634 0.75 1.0000\n H H2 1.0 0.206621 0.9736600000000001 0.25 1.0000\n H H3 1.0 0.793379 0.02634 0.75 1.0000\n H H4 1.0 0.293379 0.47366 0.25 1.0000\n S S1 1.0 0.007685000000000003 0.250952 0.394383 1.0000\n S S2 1.0 0.507685 0.249048 0.6056169999999998 1.0000\n S S3 1.0 0.492315 0.750952 0.105617 1.0000\n S S4 1.0 0.992315 0.749048 0.894383 1.0000\n S S5 1.0 0.992315 0.749048 0.6056169999999998 1.0000\n S S6 1.0 0.492315 0.750952 0.394383 1.0000\n S S7 1.0 0.507685 0.249048 0.894383 1.0000\n S S8 1.0 0.007685000000000003 0.250952 0.105617 1.0000\n S S9 1.0 0.857192 0.058297 0.37352999999999986 1.0000\n S S10 1.0 0.357192 0.441703 0.62647 1.0000\n S S11 1.0 0.642808 0.558297 0.12647 1.0000\n S S12 1.0 0.142808 0.941703 0.87353 1.0000\n S S13 1.0 0.142808 0.941703 0.62647 1.0000\n S S14 1.0 0.642808 0.558297 0.37352999999999986 1.0000\n S S15 1.0 0.357192 0.441703 0.87353 1.0000\n S S16 1.0 0.857192 0.058297 0.12647 1.0000\n S S17 1.0 0.7279600000000004 0.113829 0.25 1.0000\n S S18 1.0 0.22796 0.386171 0.75 1.0000\n S S19 1.0 0.77204 0.613829 0.25 1.0000\n S S20 1.0 0.27204 0.886171 0.75 1.0000\n S S21 1.0 0.247004 0.17232400000000003 0.140465 1.0000\n S S22 1.0 0.7470040000000003 0.327676 0.8595349999999999 1.0000\n S S23 1.0 0.252996 0.672324 0.359535 1.0000\n S S24 1.0 0.752996 0.827676 0.640465 1.0000\n S S25 1.0 0.752996 0.827676 0.8595349999999999 1.0000\n S S26 1.0 0.252996 0.672324 0.140465 1.0000\n S S27 1.0 0.7470040000000003 0.327676 0.640465 1.0000\n S S28 1.0 0.247004 0.17232400000000003 0.359535 1.0000\n N N1 1.0 0.756374 0.910957 0.75 1.0000\n N N2 1.0 0.25637400000000016 0.589043 0.25 1.0000\n N N3 1.0 0.743626 0.410957 0.75 1.0000\n N N4 1.0 0.243626 0.089043 0.25 1.0000\n Nb Nb1 1.0 0.244696826 0.11544307700000002 0.284722595 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19e1d4da-ef59-40b3-977f-1101bd3a6602", "mp_id": "mp-1204342", "action_prompt": "Insert a Cd atom in the line between atoms at indices 51 and 50, and the inserted atom must be 2.27 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8B12H16Cl4O32Cd\n_chemical_formula_sum \"Ca8 B12 H16 Cl4 O32 Cd1\"\n_cell_length_a 7.22859361\n_cell_length_b 7.93274174\n_cell_length_c 12.556271389999997\n_cell_angle_alpha 86.44647157\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.34310849 0.09142889999999998 0.73739635 1.0000\n Ca Ca2 1.0 0.8431084899999997 0.9085711 0.76260365 1.0000\n Ca Ca3 1.0 0.65689151 0.9085711 0.26260365 1.0000\n Ca Ca4 1.0 0.15689150999999996 0.0914289 0.23739634999999998 1.0000\n Ca Ca5 1.0 0.1436229 0.51810528 0.79906426 1.0000\n Ca Ca6 1.0 0.6436229 0.48189472 0.70093574 1.0000\n Ca Ca7 1.0 0.8563771 0.48189472 0.20093574 1.0000\n Ca Ca8 1.0 0.3563771 0.51810528 0.29906426 1.0000\n B B1 1.0 0.49963632999999996 0.79778546 0.89001619 1.0000\n B B2 1.0 0.9996363299999996 0.20221454 0.60998381 1.0000\n B B3 1.0 0.5003636699999999 0.20221454 0.10998381 1.0000\n B B4 1.0 0.0003636699999999999 0.79778546 0.39001619 1.0000\n B B5 1.0 0.2735815 0.39984491 0.58580533 1.0000\n B B6 1.0 0.7735814999999997 0.6001550900000001 0.91419467 1.0000\n B B7 1.0 0.7264184999999996 0.60015509 0.41419467 1.0000\n B B8 1.0 0.2264184999999999 0.39984491 0.08580533 1.0000\n B B9 1.0 0.41399744 0.32989914 0.92845909 1.0000\n B B10 1.0 0.91399744 0.67010086 0.57154091 1.0000\n B B11 1.0 0.58600256 0.67010086 0.07154091 1.0000\n B B12 1.0 0.08600256 0.32989914 0.42845909 1.0000\n H H1 1.0 0.45779132 0.23051962000000004 0.52978794 1.0000\n H H2 1.0 0.9577913199999997 0.76948038 0.97021206 1.0000\n H H3 1.0 0.5422086799999998 0.76948038 0.47021206 1.0000\n H H4 1.0 0.04220868 0.23051962 0.02978794 1.0000\n H H5 1.0 0.07060877999999998 0.9478221 0.5811332 1.0000\n H H6 1.0 0.5706087799999997 0.052177899999999985 0.9188668 1.0000\n H H7 1.0 0.9293912199999996 0.05217789999999999 0.4188668 1.0000\n H H8 1.0 0.4293912199999999 0.9478221 0.08113319999999999 1.0000\n H H9 1.0 0.22354132 0.82912436 0.88283883 1.0000\n H H10 1.0 0.72354132 0.17087564 0.61716117 1.0000\n H H11 1.0 0.77645868 0.17087564 0.11716116999999997 1.0000\n H H12 1.0 0.27645868 0.82912436 0.38283883 1.0000\n H H13 1.0 0.2926820799999999 0.65775677 0.59351291 1.0000\n H H14 1.0 0.7926820799999996 0.34224323 0.9064870899999999 1.0000\n H H15 1.0 0.7073179199999997 0.34224323 0.40648709 1.0000\n H H16 1.0 0.20731791999999993 0.65775677 0.09351290999999999 1.0000\n Cl Cl1 1.0 0.06492558 0.10356850000000001 0.886321 1.0000\n Cl Cl2 1.0 0.5649255799999997 0.8964315 0.6136789999999999 1.0000\n Cl Cl3 1.0 0.9350744199999997 0.8964315 0.11367899999999999 1.0000\n Cl Cl4 1.0 0.43507442 0.1035685 0.386321 1.0000\n O O1 1.0 0.44260872999999984 0.28930818 0.5953377 1.0000\n O O2 1.0 0.9426097299999997 0.7106918200000001 0.9046623 1.0000\n O O3 1.0 0.5573902699999996 0.7106918200000001 0.4046622999999999 1.0000\n O O4 1.0 0.05739027 0.28930818 0.0953377 1.0000\n O O5 1.0 0.42751975 0.3383142 0.82122641 1.0000\n O O6 1.0 0.9275197499999996 0.6616858 0.67877359 1.0000\n O O7 1.0 0.5724802499999997 0.6616858 0.17877359 1.0000\n O O8 1.0 0.07248025 0.3383142 0.32122640999999996 1.0000\n O O9 1.0 0.33059069999999985 0.55677052 0.63471497 1.0000\n O O10 1.0 0.8305906999999997 0.44322948 0.86528503 1.0000\n O O11 1.0 0.6694092999999999 0.44322948 0.36528503 1.0000\n O O12 1.0 0.1694093 0.55677052 0.13471497 1.0000\n O O13 1.0 0.31659048999999995 0.78433088 0.8365727699999999 1.0000\n O O14 1.0 0.81659049 0.21566911999999996 0.66342723 1.0000\n O O15 1.0 0.68340951 0.21566911999999996 0.16342723 1.0000\n O O16 1.0 0.18340950999999991 0.78433088 0.33657276999999997 1.0000\n O O17 1.0 0.28024528 0.42855841000000006 0.9749729399999998 1.0000\n O O18 1.0 0.7802452799999999 0.57144159 0.52502706 1.0000\n O O19 1.0 0.7197547199999996 0.57144159 0.02502706 1.0000\n O O20 1.0 0.2197547199999999 0.42855841 0.47497293999999995 1.0000\n O O21 1.0 0.1265421 0.32186073 0.65282154 1.0000\n O O22 1.0 0.6265421 0.6781392699999998 0.84717846 1.0000\n O O23 1.0 0.8734578999999997 0.6781392700000001 0.34717845999999997 1.0000\n O O24 1.0 0.3734579 0.32186073 0.15282154 1.0000\n O O25 1.0 0.07362917999999997 0.026747080000000017 0.6386588699999999 1.0000\n O O26 1.0 0.5736291799999996 0.97325292 0.86134113 1.0000\n O O27 1.0 0.9263708199999999 0.97325292 0.36134113 1.0000\n O O28 1.0 0.4263708199999998 0.026747079999999996 0.13865887 1.0000\n O O29 1.0 0.47687117999999984 0.77713361 0.00640732 1.0000\n O O30 1.0 0.9768711799999996 0.22286639 0.49359267999999995 1.0000\n O O31 1.0 0.52312882 0.22286639 0.99359268 1.0000\n O O32 1.0 0.023128819999999998 0.77713361 0.50640732 1.0000\n Cd Cd1 1.0 0.4114092999999999 0.50181665664 0.24631087903999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d17f1259-dbf2-4f64-9734-685219155ed7", "mp_id": "mp-29082", "action_prompt": "Insert a I atom in the line between atoms at indices 3 and 12, and the inserted atom must be 3.74 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Cr2N10\n_chemical_formula_sum \"Ba10 Cr2 N10\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Cr2N10I\n_chemical_formula_sum \"Ba10 Cr2 N10 I1\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n I I1 1.0 0.5282357885 0.5282361023000001 0.5774017336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa2c3b7b-312a-4fea-8bfd-c09b151d6cd2", "mp_id": "mp-1522139", "action_prompt": "Insert a La atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.75 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2HfZrO6\n_chemical_formula_sum \"Ca2 Hf1 Zr1 O6\"\n_cell_length_a 5.84477636\n_cell_length_b 5.844776360000001\n_cell_length_c 5.844776360000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.4999999999999997 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75175523 0.24824477 0.24824477000000003 1.0000\n O O2 1.0 0.24824476999999984 0.75175523 0.75175523 1.0000\n O O3 1.0 0.75175523 0.24824477 0.75175523 1.0000\n O O4 1.0 0.24824477000000006 0.7517552299999999 0.24824477000000003 1.0000\n O O5 1.0 0.7517552300000001 0.7517552299999999 0.24824477000000003 1.0000\n O O6 1.0 0.24824476999999998 0.24824477 0.75175523 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2HfZrO6La\n_chemical_formula_sum \"Ca2 Hf1 Zr1 O6 La1\"\n_cell_length_a 5.84477636\n_cell_length_b 5.844776360000001\n_cell_length_c 5.844776360000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Ca Ca2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Zr Zr1 1.0 0.4999999999999997 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.75175523 0.24824477 0.24824477000000003 1.0000\n O O2 1.0 0.24824476999999984 0.75175523 0.75175523 1.0000\n O O3 1.0 0.75175523 0.24824477 0.75175523 1.0000\n O O4 1.0 0.24824477000000006 0.7517552299999999 0.24824477000000003 1.0000\n O O5 1.0 0.7517552300000001 0.7517552299999999 0.24824477000000003 1.0000\n O O6 1.0 0.24824476999999998 0.24824477 0.75175523 1.0000\n La La1 1.0 0.30799999999999994 0.3079999999999999 0.30799999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a76a3335-32d8-49aa-b1ba-be457823b8a6", "mp_id": "mp-776358", "action_prompt": "Insert a H atom in the line between atoms at indices 5 and 33, and the inserted atom must be 9.68 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4C8S2O32\n_chemical_formula_sum \"Li8 Mn4 C8 S2 O32\"\n_cell_length_a 9.68366697\n_cell_length_b 9.49456407\n_cell_length_c 9.36586872\n_cell_angle_alpha 61.78178144999998\n_cell_angle_beta 59.76256551999999\n_cell_angle_gamma 58.45565303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.045541000000000005 0.454459 0.454459 1.0000\n Li Li2 1.0 0.800705 0.1992949999999999 0.8007050000000003 1.0000\n Li Li3 1.0 0.7955409999999999 0.20445899999999997 0.20445900000000009 1.0000\n Li Li4 1.0 0.05070500000000001 0.449295 0.050705 1.0000\n Li Li5 1.0 0.199295 0.800705 0.199295 1.0000\n Li Li6 1.0 0.454459 0.045541000000000005 0.045541 1.0000\n Li Li7 1.0 0.44929500000000006 0.05070499999999994 0.44929500000000017 1.0000\n Li Li8 1.0 0.20445899999999986 0.795541 0.795541 1.0000\n Mn Mn1 1.0 0.6249999999999997 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn2 1.0 0.6250000000000001 0.12499999999999992 0.6250000000000003 1.0000\n Mn Mn3 1.0 0.12499999999999988 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn4 1.0 0.6250000000000002 0.625 0.125 1.0000\n C C1 1.0 0.8618500000000004 0.46647399999999983 0.8377310000000003 1.0000\n C C2 1.0 0.8377309999999999 0.8339449999999998 0.8618500000000003 1.0000\n C C3 1.0 0.8339449999999999 0.8377309999999998 0.46647400000000017 1.0000\n C C4 1.0 0.4664739999999999 0.8618499999999999 0.8339450000000004 1.0000\n C C5 1.0 0.7835260000000001 0.38814999999999994 0.416055 1.0000\n C C6 1.0 0.4160549999999999 0.41226900000000005 0.783526 1.0000\n C C7 1.0 0.41226900000000016 0.416055 0.38815 1.0000\n C C8 1.0 0.38814999999999994 0.7835260000000002 0.41226900000000005 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.25 0.25 0.25 1.0000\n O O1 1.0 0.851152 0.4509009999999999 0.7155120000000004 1.0000\n O O2 1.0 0.9824349999999998 0.715512 0.450901 1.0000\n O O3 1.0 0.7350759999999998 0.46529499999999996 0.9853640000000004 1.0000\n O O4 1.0 0.07598699999999999 0.807152 0.055206 1.0000\n O O5 1.0 0.9853639999999995 0.8142650000000006 0.735076 1.0000\n O O6 1.0 0.05520599999999999 0.06165400000000001 0.075987 1.0000\n O O7 1.0 0.06165400000000006 0.05520599999999999 0.807152 1.0000\n O O8 1.0 0.4287579999999999 0.547546 0.25457000000000013 1.0000\n O O9 1.0 0.7024540000000001 0.8212419999999999 0.4808740000000002 1.0000\n O O10 1.0 0.814265 0.9853640000000001 0.465295 1.0000\n O O11 1.0 0.8071520000000001 0.075987 0.06165400000000002 1.0000\n O O12 1.0 0.4652950000000002 0.7350759999999998 0.814265 1.0000\n O O13 1.0 0.7155119999999999 0.9824350000000001 0.851152 1.0000\n O O14 1.0 0.45090099999999994 0.8511520000000001 0.982435 1.0000\n O O15 1.0 0.7691260000000005 0.2545700000000002 0.547546 1.0000\n O O16 1.0 0.99543 0.48087399999999997 0.821242 1.0000\n O O17 1.0 0.25456999999999996 0.769126 0.42875800000000014 1.0000\n O O18 1.0 0.48087399999999997 0.99543 0.702454 1.0000\n O O19 1.0 0.7990989999999999 0.39884800000000015 0.267565 1.0000\n O O20 1.0 0.5344879999999999 0.26756499999999994 0.39884800000000015 1.0000\n O O21 1.0 0.784705 0.514924 0.435735 1.0000\n O O22 1.0 0.44284800000000013 0.174013 0.1883460000000001 1.0000\n O O23 1.0 0.43573500000000015 0.2646359999999998 0.7847050000000003 1.0000\n O O24 1.0 0.5475459999999999 0.4287579999999999 0.7691260000000003 1.0000\n O O25 1.0 0.821242 0.702454 0.99543 1.0000\n O O26 1.0 0.18834599999999999 0.19479399999999994 0.4428480000000002 1.0000\n O O27 1.0 0.194794 0.188346 0.174013 1.0000\n O O28 1.0 0.26463600000000004 0.435735 0.514924 1.0000\n O O29 1.0 0.174013 0.44284799999999996 0.19479400000000008 1.0000\n O O30 1.0 0.514924 0.784705 0.264636 1.0000\n O O31 1.0 0.2675650000000001 0.5344879999999999 0.7990990000000003 1.0000\n O O32 1.0 0.39884800000000004 0.799099 0.534488 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4C8S2O32H\n_chemical_formula_sum \"Li8 Mn4 C8 S2 O32 H1\"\n_cell_length_a 9.68366697\n_cell_length_b 9.49456407\n_cell_length_c 9.36586872\n_cell_angle_alpha 61.78178144999998\n_cell_angle_beta 59.76256551999999\n_cell_angle_gamma 58.45565303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.045541000000000005 0.454459 0.454459 1.0000\n Li Li2 1.0 0.800705 0.1992949999999999 0.8007050000000003 1.0000\n Li Li3 1.0 0.7955409999999999 0.20445899999999997 0.20445900000000009 1.0000\n Li Li4 1.0 0.05070500000000001 0.449295 0.050705 1.0000\n Li Li5 1.0 0.199295 0.800705 0.199295 1.0000\n Li Li6 1.0 0.454459 0.045541000000000005 0.045541 1.0000\n Li Li7 1.0 0.44929500000000006 0.05070499999999994 0.44929500000000017 1.0000\n Li Li8 1.0 0.20445899999999986 0.795541 0.795541 1.0000\n Mn Mn1 1.0 0.6249999999999997 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn2 1.0 0.6250000000000001 0.12499999999999992 0.6250000000000003 1.0000\n Mn Mn3 1.0 0.12499999999999988 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn4 1.0 0.6250000000000002 0.625 0.125 1.0000\n C C1 1.0 0.8618500000000004 0.46647399999999983 0.8377310000000003 1.0000\n C C2 1.0 0.8377309999999999 0.8339449999999998 0.8618500000000003 1.0000\n C C3 1.0 0.8339449999999999 0.8377309999999998 0.46647400000000017 1.0000\n C C4 1.0 0.4664739999999999 0.8618499999999999 0.8339450000000004 1.0000\n C C5 1.0 0.7835260000000001 0.38814999999999994 0.416055 1.0000\n C C6 1.0 0.4160549999999999 0.41226900000000005 0.783526 1.0000\n C C7 1.0 0.41226900000000016 0.416055 0.38815 1.0000\n C C8 1.0 0.38814999999999994 0.7835260000000002 0.41226900000000005 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.25 0.25 0.25 1.0000\n O O1 1.0 0.851152 0.4509009999999999 0.7155120000000004 1.0000\n O O2 1.0 0.9824349999999998 0.715512 0.450901 1.0000\n O O3 1.0 0.7350759999999998 0.46529499999999996 0.9853640000000004 1.0000\n O O4 1.0 0.07598699999999999 0.807152 0.055206 1.0000\n O O5 1.0 0.9853639999999995 0.8142650000000006 0.735076 1.0000\n O O6 1.0 0.05520599999999999 0.06165400000000001 0.075987 1.0000\n O O7 1.0 0.06165400000000006 0.05520599999999999 0.807152 1.0000\n O O8 1.0 0.4287579999999999 0.547546 0.25457000000000013 1.0000\n O O9 1.0 0.7024540000000001 0.8212419999999999 0.4808740000000002 1.0000\n O O10 1.0 0.814265 0.9853640000000001 0.465295 1.0000\n O O11 1.0 0.8071520000000001 0.075987 0.06165400000000002 1.0000\n O O12 1.0 0.4652950000000002 0.7350759999999998 0.814265 1.0000\n O O13 1.0 0.7155119999999999 0.9824350000000001 0.851152 1.0000\n O O14 1.0 0.45090099999999994 0.8511520000000001 0.982435 1.0000\n O O15 1.0 0.7691260000000005 0.2545700000000002 0.547546 1.0000\n O O16 1.0 0.99543 0.48087399999999997 0.821242 1.0000\n O O17 1.0 0.25456999999999996 0.769126 0.42875800000000014 1.0000\n O O18 1.0 0.48087399999999997 0.99543 0.702454 1.0000\n O O19 1.0 0.7990989999999999 0.39884800000000015 0.267565 1.0000\n O O20 1.0 0.5344879999999999 0.26756499999999994 0.39884800000000015 1.0000\n O O21 1.0 0.784705 0.514924 0.435735 1.0000\n O O22 1.0 0.44284800000000013 0.174013 0.1883460000000001 1.0000\n O O23 1.0 0.43573500000000015 0.2646359999999998 0.7847050000000003 1.0000\n O O24 1.0 0.5475459999999999 0.4287579999999999 0.7691260000000003 1.0000\n O O25 1.0 0.821242 0.702454 0.99543 1.0000\n O O26 1.0 0.18834599999999999 0.19479399999999994 0.4428480000000002 1.0000\n O O27 1.0 0.194794 0.188346 0.174013 1.0000\n O O28 1.0 0.26463600000000004 0.435735 0.514924 1.0000\n O O29 1.0 0.174013 0.44284799999999996 0.19479400000000008 1.0000\n O O30 1.0 0.514924 0.784705 0.264636 1.0000\n O O31 1.0 0.2675650000000001 0.5344879999999999 0.7990990000000003 1.0000\n O O32 1.0 0.39884800000000004 0.799099 0.534488 1.0000\n H H1 1.0 0.4633011759999999 0.6082015599999998 0.6728197840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73f6941d-af13-4e98-8958-878b56b5e683", "mp_id": "mp-650023", "action_prompt": "Insert a Es atom in the line between atoms at indices 23 and 12, and the inserted atom must be 2.44 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Pd2C8S8N8\n_chemical_formula_sum \"K4 Pd2 C8 S8 N8\"\n_cell_length_a 13.222705\n_cell_length_b 4.364295\n_cell_length_c 11.205164429999998\n_cell_angle_alpha 81.84034383999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.354674 0.30929 0.030042000000000003 1.0000\n K K2 1.0 0.145326 0.30929 0.530042 1.0000\n K K3 1.0 0.8546739999999999 0.69071 0.46995800000000004 1.0000\n K K4 1.0 0.645326 0.69071 0.9699580000000002 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.8455649999999999 0.21193899999999993 0.20468100000000006 1.0000\n C C2 1.0 0.924634 0.029009000000000035 0.727453 1.0000\n C C3 1.0 0.575366 0.029008999999999997 0.227453 1.0000\n C C4 1.0 0.654435 0.21193899999999993 0.704681 1.0000\n C C5 1.0 0.345565 0.7880610000000001 0.295319 1.0000\n C C6 1.0 0.075366 0.9709910000000002 0.272547 1.0000\n C C7 1.0 0.154435 0.7880610000000001 0.795319 1.0000\n C C8 1.0 0.424634 0.9709910000000004 0.772547 1.0000\n S S1 1.0 0.335207 0.874436 0.433982 1.0000\n S S2 1.0 0.591816 0.774435 0.350049 1.0000\n S S3 1.0 0.908184 0.7744349999999999 0.8500490000000003 1.0000\n S S4 1.0 0.4081839999999999 0.225565 0.649951 1.0000\n S S5 1.0 0.8352069999999999 0.125564 0.066018 1.0000\n S S6 1.0 0.09181599999999997 0.225565 0.14995100000000003 1.0000\n S S7 1.0 0.16479299999999994 0.874436 0.9339820000000001 1.0000\n S S8 1.0 0.664793 0.12556399999999998 0.5660180000000001 1.0000\n N N1 1.0 0.564669 0.19920900000000002 0.135966 1.0000\n N N2 1.0 0.6517669999999998 0.2739059999999999 0.803724 1.0000\n N N3 1.0 0.34823299999999996 0.726094 0.196276 1.0000\n N N4 1.0 0.935331 0.19920899999999991 0.6359660000000001 1.0000\n N N5 1.0 0.151767 0.726094 0.6962760000000001 1.0000\n N N6 1.0 0.848233 0.273906 0.303724 1.0000\n N N7 1.0 0.064669 0.8007909999999999 0.364034 1.0000\n N N8 1.0 0.435331 0.8007909999999999 0.8640340000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Pd2C8S8N8Es\n_chemical_formula_sum \"K4 Pd2 C8 S8 N8 Es1\"\n_cell_length_a 13.222705\n_cell_length_b 4.364295\n_cell_length_c 11.205164429999998\n_cell_angle_alpha 81.84034383999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.354674 0.30929 0.030042000000000003 1.0000\n K K2 1.0 0.145326 0.30929 0.530042 1.0000\n K K3 1.0 0.8546739999999999 0.69071 0.46995800000000004 1.0000\n K K4 1.0 0.645326 0.69071 0.9699580000000002 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.8455649999999999 0.21193899999999993 0.20468100000000006 1.0000\n C C2 1.0 0.924634 0.029009000000000035 0.727453 1.0000\n C C3 1.0 0.575366 0.029008999999999997 0.227453 1.0000\n C C4 1.0 0.654435 0.21193899999999993 0.704681 1.0000\n C C5 1.0 0.345565 0.7880610000000001 0.295319 1.0000\n C C6 1.0 0.075366 0.9709910000000002 0.272547 1.0000\n C C7 1.0 0.154435 0.7880610000000001 0.795319 1.0000\n C C8 1.0 0.424634 0.9709910000000004 0.772547 1.0000\n S S1 1.0 0.335207 0.874436 0.433982 1.0000\n S S2 1.0 0.591816 0.774435 0.350049 1.0000\n S S3 1.0 0.908184 0.7744349999999999 0.8500490000000003 1.0000\n S S4 1.0 0.4081839999999999 0.225565 0.649951 1.0000\n S S5 1.0 0.8352069999999999 0.125564 0.066018 1.0000\n S S6 1.0 0.09181599999999997 0.225565 0.14995100000000003 1.0000\n S S7 1.0 0.16479299999999994 0.874436 0.9339820000000001 1.0000\n S S8 1.0 0.664793 0.12556399999999998 0.5660180000000001 1.0000\n N N1 1.0 0.564669 0.19920900000000002 0.135966 1.0000\n N N2 1.0 0.6517669999999998 0.2739059999999999 0.803724 1.0000\n N N3 1.0 0.34823299999999996 0.726094 0.196276 1.0000\n N N4 1.0 0.935331 0.19920899999999991 0.6359660000000001 1.0000\n N N5 1.0 0.151767 0.726094 0.6962760000000001 1.0000\n N N6 1.0 0.848233 0.273906 0.303724 1.0000\n N N7 1.0 0.064669 0.8007909999999999 0.364034 1.0000\n N N8 1.0 0.435331 0.8007909999999999 0.8640340000000001 1.0000\n Es Es1 1.0 0.4767061359999999 0.45488855999999994 0.80076544 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0f15df4-c7f1-456a-9708-24fb9ccce93b", "mp_id": "mp-1198968", "action_prompt": "Insert a Yb atom in the line between atoms at indices 15 and 25, and the inserted atom must be 2.10 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8P8Pb4O32\n_chemical_formula_sum \"Be8 P8 Pb4 O32\"\n_cell_length_a 9.12496\n_cell_length_b 8.178792\n_cell_length_c 8.49386858\n_cell_angle_alpha 89.89024316000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.19368899999999997 0.423454 0.064057 1.0000\n Be Be2 1.0 0.693689 0.576546 0.435943 1.0000\n Be Be3 1.0 0.8063109999999999 0.576546 0.9359430000000003 1.0000\n Be Be4 1.0 0.30631099999999994 0.423454 0.564057 1.0000\n Be Be5 1.0 0.41824399999999995 0.927606 0.27331400000000017 1.0000\n Be Be6 1.0 0.9182439999999998 0.072394 0.226686 1.0000\n Be Be7 1.0 0.5817559999999998 0.072394 0.726686 1.0000\n Be Be8 1.0 0.081756 0.927606 0.7733140000000003 1.0000\n P P1 1.0 0.91329 0.436131 0.23128500000000007 1.0000\n P P2 1.0 0.41329 0.563869 0.2687150000000001 1.0000\n P P3 1.0 0.08671 0.563869 0.768715 1.0000\n P P4 1.0 0.5867099999999997 0.436131 0.731285 1.0000\n P P5 1.0 0.19680399999999998 0.066119 0.067515 1.0000\n P P6 1.0 0.696804 0.933881 0.4324850000000002 1.0000\n P P7 1.0 0.803196 0.933881 0.932485 1.0000\n P P8 1.0 0.303196 0.066119 0.5675150000000002 1.0000\n Pb Pb1 1.0 0.592746 0.243669 0.10607400000000004 1.0000\n Pb Pb2 1.0 0.092746 0.756331 0.39392600000000016 1.0000\n Pb Pb3 1.0 0.4072539999999999 0.756331 0.893926 1.0000\n Pb Pb4 1.0 0.907254 0.24366900000000002 0.6060740000000002 1.0000\n O O1 1.0 0.073217 0.482556 0.19633400000000004 1.0000\n O O2 1.0 0.573217 0.517444 0.30366600000000016 1.0000\n O O3 1.0 0.926783 0.517444 0.803666 1.0000\n O O4 1.0 0.426783 0.482556 0.6963340000000002 1.0000\n O O5 1.0 0.8154209999999997 0.44489 0.083097 1.0000\n O O6 1.0 0.315421 0.55511 0.41690300000000013 1.0000\n O O7 1.0 0.184579 0.55511 0.9169030000000001 1.0000\n O O8 1.0 0.684579 0.44489 0.583097 1.0000\n O O9 1.0 0.898108 0.258654 0.299509 1.0000\n O O10 1.0 0.39810799999999996 0.741346 0.200491 1.0000\n O O11 1.0 0.101892 0.741346 0.7004910000000003 1.0000\n O O12 1.0 0.6018919999999999 0.258654 0.799509 1.0000\n O O13 1.0 0.360735 0.446188 0.136755 1.0000\n O O14 1.0 0.8607349999999998 0.553812 0.363245 1.0000\n O O15 1.0 0.639265 0.553812 0.863245 1.0000\n O O16 1.0 0.139265 0.446188 0.6367550000000003 1.0000\n O O17 1.0 0.357057 0.046372 0.13035500000000005 1.0000\n O O18 1.0 0.8570569999999996 0.953628 0.36964500000000017 1.0000\n O O19 1.0 0.642943 0.953628 0.8696450000000002 1.0000\n O O20 1.0 0.142943 0.046372 0.630355 1.0000\n O O21 1.0 0.820675 0.062195999999999994 0.06705700000000002 1.0000\n O O22 1.0 0.320675 0.937804 0.432943 1.0000\n O O23 1.0 0.179325 0.937804 0.932943 1.0000\n O O24 1.0 0.679325 0.062195999999999994 0.567057 1.0000\n O O25 1.0 0.58801 0.9797120000000001 0.297827 1.0000\n O O26 1.0 0.08800999999999996 0.020288 0.202173 1.0000\n O O27 1.0 0.41199 0.020288 0.7021730000000004 1.0000\n O O28 1.0 0.91199 0.9797120000000001 0.797827 1.0000\n O O29 1.0 0.169224 0.238551 0.00499 1.0000\n O O30 1.0 0.669224 0.761449 0.49501000000000006 1.0000\n O O31 1.0 0.8307759999999998 0.761449 0.99501 1.0000\n O O32 1.0 0.330776 0.238551 0.50499 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8P8Pb4O32Yb\n_chemical_formula_sum \"Be8 P8 Pb4 O32 Yb1\"\n_cell_length_a 9.12496\n_cell_length_b 8.178792\n_cell_length_c 8.49386858\n_cell_angle_alpha 89.89024316000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.19368899999999997 0.423454 0.064057 1.0000\n Be Be2 1.0 0.693689 0.576546 0.435943 1.0000\n Be Be3 1.0 0.8063109999999999 0.576546 0.9359430000000003 1.0000\n Be Be4 1.0 0.30631099999999994 0.423454 0.564057 1.0000\n Be Be5 1.0 0.41824399999999995 0.927606 0.27331400000000017 1.0000\n Be Be6 1.0 0.9182439999999998 0.072394 0.226686 1.0000\n Be Be7 1.0 0.5817559999999998 0.072394 0.726686 1.0000\n Be Be8 1.0 0.081756 0.927606 0.7733140000000003 1.0000\n P P1 1.0 0.91329 0.436131 0.23128500000000007 1.0000\n P P2 1.0 0.41329 0.563869 0.2687150000000001 1.0000\n P P3 1.0 0.08671 0.563869 0.768715 1.0000\n P P4 1.0 0.5867099999999997 0.436131 0.731285 1.0000\n P P5 1.0 0.19680399999999998 0.066119 0.067515 1.0000\n P P6 1.0 0.696804 0.933881 0.4324850000000002 1.0000\n P P7 1.0 0.803196 0.933881 0.932485 1.0000\n P P8 1.0 0.303196 0.066119 0.5675150000000002 1.0000\n Pb Pb1 1.0 0.592746 0.243669 0.10607400000000004 1.0000\n Pb Pb2 1.0 0.092746 0.756331 0.39392600000000016 1.0000\n Pb Pb3 1.0 0.4072539999999999 0.756331 0.893926 1.0000\n Pb Pb4 1.0 0.907254 0.24366900000000002 0.6060740000000002 1.0000\n O O1 1.0 0.073217 0.482556 0.19633400000000004 1.0000\n O O2 1.0 0.573217 0.517444 0.30366600000000016 1.0000\n O O3 1.0 0.926783 0.517444 0.803666 1.0000\n O O4 1.0 0.426783 0.482556 0.6963340000000002 1.0000\n O O5 1.0 0.8154209999999997 0.44489 0.083097 1.0000\n O O6 1.0 0.315421 0.55511 0.41690300000000013 1.0000\n O O7 1.0 0.184579 0.55511 0.9169030000000001 1.0000\n O O8 1.0 0.684579 0.44489 0.583097 1.0000\n O O9 1.0 0.898108 0.258654 0.299509 1.0000\n O O10 1.0 0.39810799999999996 0.741346 0.200491 1.0000\n O O11 1.0 0.101892 0.741346 0.7004910000000003 1.0000\n O O12 1.0 0.6018919999999999 0.258654 0.799509 1.0000\n O O13 1.0 0.360735 0.446188 0.136755 1.0000\n O O14 1.0 0.8607349999999998 0.553812 0.363245 1.0000\n O O15 1.0 0.639265 0.553812 0.863245 1.0000\n O O16 1.0 0.139265 0.446188 0.6367550000000003 1.0000\n O O17 1.0 0.357057 0.046372 0.13035500000000005 1.0000\n O O18 1.0 0.8570569999999996 0.953628 0.36964500000000017 1.0000\n O O19 1.0 0.642943 0.953628 0.8696450000000002 1.0000\n O O20 1.0 0.142943 0.046372 0.630355 1.0000\n O O21 1.0 0.820675 0.062195999999999994 0.06705700000000002 1.0000\n O O22 1.0 0.320675 0.937804 0.432943 1.0000\n O O23 1.0 0.179325 0.937804 0.932943 1.0000\n O O24 1.0 0.679325 0.062195999999999994 0.567057 1.0000\n O O25 1.0 0.58801 0.9797120000000001 0.297827 1.0000\n O O26 1.0 0.08800999999999996 0.020288 0.202173 1.0000\n O O27 1.0 0.41199 0.020288 0.7021730000000004 1.0000\n O O28 1.0 0.91199 0.9797120000000001 0.797827 1.0000\n O O29 1.0 0.169224 0.238551 0.00499 1.0000\n O O30 1.0 0.669224 0.761449 0.49501000000000006 1.0000\n O O31 1.0 0.8307759999999998 0.761449 0.99501 1.0000\n O O32 1.0 0.330776 0.238551 0.50499 1.0000\n Yb Yb1 1.0 0.3093085 0.3106145 0.4922090000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91f1e9db-ba9a-4e86-be0d-97c3de7dca60", "mp_id": "mp-1111072", "action_prompt": "Insert a S atom in the line between atoms at indices 6 and 8, and the inserted atom must be 0.83 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3MnF6\n_chemical_formula_sum \"Li3 Mn1 F6\"\n_cell_length_a 5.489198\n_cell_length_b 5.48919807\n_cell_length_c 5.489197679999999\n_cell_angle_alpha 59.99999793999999\n_cell_angle_beta 59.99999808999998\n_cell_angle_gamma 60.00000045\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Li Li2 1.0 0.75 0.7499999999999999 0.7499999999999999 1.0000\n Li Li3 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24818400000000004 0.751816 0.24818399999999996 1.0000\n F F2 1.0 0.751816 0.751816 0.24818399999999996 1.0000\n F F3 1.0 0.751816 0.24818399999999996 0.751816 1.0000\n F F4 1.0 0.751816 0.24818399999999996 0.24818399999999996 1.0000\n F F5 1.0 0.24818400000000004 0.751816 0.751816 1.0000\n F F6 1.0 0.2481840000000001 0.24818399999999996 0.751816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3MnF6S\n_chemical_formula_sum \"Li3 Mn1 F6 S1\"\n_cell_length_a 5.489198\n_cell_length_b 5.48919807\n_cell_length_c 5.489197679999999\n_cell_angle_alpha 59.99999793999999\n_cell_angle_beta 59.99999808999998\n_cell_angle_gamma 60.00000045\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Li Li2 1.0 0.75 0.7499999999999999 0.7499999999999999 1.0000\n Li Li3 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24818400000000004 0.751816 0.24818399999999996 1.0000\n F F2 1.0 0.751816 0.751816 0.24818399999999996 1.0000\n F F3 1.0 0.751816 0.24818399999999996 0.751816 1.0000\n F F4 1.0 0.751816 0.24818399999999996 0.24818399999999996 1.0000\n F F5 1.0 0.24818400000000004 0.751816 0.751816 1.0000\n F F6 1.0 0.2481840000000001 0.24818399999999996 0.751816 1.0000\n S S1 1.0 0.599719136 0.40028086399999996 0.751816 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2421e9c3-71d8-4bf4-a53c-e9be49d18953", "mp_id": "mp-1176871", "action_prompt": "Insert a Sr atom in the line between atoms at indices 59 and 84, and the inserted atom must be 6.94 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14V6P16O58\n_chemical_formula_sum \"Li14 V6 P16 O58\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14V6P16O58Sr\n_chemical_formula_sum \"Li14 V6 P16 O58 Sr1\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n Sr Sr1 1.0 0.8378267573600002 0.5351517940799999 0.5670238896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8305ed91-6199-44f4-9d18-8240d4d2e5eb", "mp_id": "mp-759128", "action_prompt": "Insert a Cl atom in the line between atoms at indices 2 and 24, and the inserted atom must be 1.79 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Sb4P6O24\n_chemical_formula_sum \"Li6 Sb4 P6 O24\"\n_cell_length_a 8.8375326\n_cell_length_b 8.8375326\n_cell_length_c 9.07987956\n_cell_angle_alpha 63.49713761\n_cell_angle_beta 63.49713761\n_cell_angle_gamma 63.30265871999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17969700000000005 0.461773 0.285677 1.0000\n Li Li2 1.0 0.882567 0.11743299999999995 0.7500000000000001 1.0000\n Li Li3 1.0 0.5382269999999999 0.820303 0.2143230000000001 1.0000\n Li Li4 1.0 0.46177299999999993 0.1796969999999999 0.7856770000000003 1.0000\n Li Li5 1.0 0.11743300000000004 0.882567 0.25 1.0000\n Li Li6 1.0 0.8203030000000002 0.5382269999999999 0.7143230000000004 1.0000\n Sb Sb1 1.0 0.657685 0.14562199999999997 0.14436100000000007 1.0000\n Sb Sb2 1.0 0.8543780000000001 0.3423149999999998 0.355639 1.0000\n Sb Sb3 1.0 0.14562200000000006 0.6576849999999999 0.644361 1.0000\n Sb Sb4 1.0 0.3423149999999999 0.8543779999999999 0.8556390000000004 1.0000\n P P1 1.0 0.9522730000000003 0.7538929999999997 0.07327100000000004 1.0000\n P P2 1.0 0.5833149999999999 0.41668499999999997 0.7500000000000001 1.0000\n P P3 1.0 0.7538930000000004 0.9522729999999994 0.573271 1.0000\n P P4 1.0 0.246107 0.047727 0.426729 1.0000\n P P5 1.0 0.4166850000000001 0.583315 0.25 1.0000\n P P6 1.0 0.047726999999999846 0.24610699999999994 0.9267290000000004 1.0000\n O O1 1.0 0.7553690000000003 0.8815139999999997 0.116808 1.0000\n O O2 1.0 0.24472900000000017 0.9879999999999997 0.6136880000000003 1.0000\n O O3 1.0 0.5609000000000002 0.5641579999999997 0.810977 1.0000\n O O4 1.0 0.961651 0.5632709999999996 0.2068480000000001 1.0000\n O O5 1.0 0.07524200000000014 0.8161719999999996 0.09774000000000004 1.0000\n O O6 1.0 0.7720170000000001 0.4005629999999997 0.603588 1.0000\n O O7 1.0 0.5994369999999999 0.22798299999999988 0.8964120000000003 1.0000\n O O8 1.0 0.18382800000000002 0.9247579999999999 0.4022600000000002 1.0000\n O O9 1.0 0.8815140000000001 0.7553689999999996 0.616808 1.0000\n O O10 1.0 0.436729 0.03834899999999995 0.2931520000000002 1.0000\n O O11 1.0 0.43584199999999995 0.43909999999999993 0.6890230000000004 1.0000\n O O12 1.0 0.012000000000000269 0.7552709999999994 0.886312 1.0000\n O O13 1.0 0.988 0.24472899999999995 0.11368800000000004 1.0000\n O O14 1.0 0.5641580000000002 0.5609 0.31097700000000017 1.0000\n O O15 1.0 0.5632710000000001 0.9616509999999999 0.706848 1.0000\n O O16 1.0 0.11848600000000001 0.244631 0.383192 1.0000\n O O17 1.0 0.816172 0.07524199999999999 0.59774 1.0000\n O O18 1.0 0.40056300000000006 0.772017 0.10358800000000004 1.0000\n O O19 1.0 0.227983 0.599437 0.396412 1.0000\n O O20 1.0 0.9247579999999995 0.1838279999999998 0.9022600000000003 1.0000\n O O21 1.0 0.038348999999999925 0.4367289999999998 0.7931520000000003 1.0000\n O O22 1.0 0.4391 0.43584199999999984 0.18902300000000008 1.0000\n O O23 1.0 0.7552710000000001 0.011999999999999946 0.38631200000000016 1.0000\n O O24 1.0 0.24463099999999985 0.11848599999999992 0.8831920000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Sb4P6O24Cl\n_chemical_formula_sum \"Li6 Sb4 P6 O24 Cl1\"\n_cell_length_a 8.8375326\n_cell_length_b 8.8375326\n_cell_length_c 9.07987956\n_cell_angle_alpha 63.49713761\n_cell_angle_beta 63.49713761\n_cell_angle_gamma 63.30265871999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17969700000000005 0.461773 0.285677 1.0000\n Li Li2 1.0 0.882567 0.11743299999999995 0.7500000000000001 1.0000\n Li Li3 1.0 0.5382269999999999 0.820303 0.2143230000000001 1.0000\n Li Li4 1.0 0.46177299999999993 0.1796969999999999 0.7856770000000003 1.0000\n Li Li5 1.0 0.11743300000000004 0.882567 0.25 1.0000\n Li Li6 1.0 0.8203030000000002 0.5382269999999999 0.7143230000000004 1.0000\n Sb Sb1 1.0 0.657685 0.14562199999999997 0.14436100000000007 1.0000\n Sb Sb2 1.0 0.8543780000000001 0.3423149999999998 0.355639 1.0000\n Sb Sb3 1.0 0.14562200000000006 0.6576849999999999 0.644361 1.0000\n Sb Sb4 1.0 0.3423149999999999 0.8543779999999999 0.8556390000000004 1.0000\n P P1 1.0 0.9522730000000003 0.7538929999999997 0.07327100000000004 1.0000\n P P2 1.0 0.5833149999999999 0.41668499999999997 0.7500000000000001 1.0000\n P P3 1.0 0.7538930000000004 0.9522729999999994 0.573271 1.0000\n P P4 1.0 0.246107 0.047727 0.426729 1.0000\n P P5 1.0 0.4166850000000001 0.583315 0.25 1.0000\n P P6 1.0 0.047726999999999846 0.24610699999999994 0.9267290000000004 1.0000\n O O1 1.0 0.7553690000000003 0.8815139999999997 0.116808 1.0000\n O O2 1.0 0.24472900000000017 0.9879999999999997 0.6136880000000003 1.0000\n O O3 1.0 0.5609000000000002 0.5641579999999997 0.810977 1.0000\n O O4 1.0 0.961651 0.5632709999999996 0.2068480000000001 1.0000\n O O5 1.0 0.07524200000000014 0.8161719999999996 0.09774000000000004 1.0000\n O O6 1.0 0.7720170000000001 0.4005629999999997 0.603588 1.0000\n O O7 1.0 0.5994369999999999 0.22798299999999988 0.8964120000000003 1.0000\n O O8 1.0 0.18382800000000002 0.9247579999999999 0.4022600000000002 1.0000\n O O9 1.0 0.8815140000000001 0.7553689999999996 0.616808 1.0000\n O O10 1.0 0.436729 0.03834899999999995 0.2931520000000002 1.0000\n O O11 1.0 0.43584199999999995 0.43909999999999993 0.6890230000000004 1.0000\n O O12 1.0 0.012000000000000269 0.7552709999999994 0.886312 1.0000\n O O13 1.0 0.988 0.24472899999999995 0.11368800000000004 1.0000\n O O14 1.0 0.5641580000000002 0.5609 0.31097700000000017 1.0000\n O O15 1.0 0.5632710000000001 0.9616509999999999 0.706848 1.0000\n O O16 1.0 0.11848600000000001 0.244631 0.383192 1.0000\n O O17 1.0 0.816172 0.07524199999999999 0.59774 1.0000\n O O18 1.0 0.40056300000000006 0.772017 0.10358800000000004 1.0000\n O O19 1.0 0.227983 0.599437 0.396412 1.0000\n O O20 1.0 0.9247579999999995 0.1838279999999998 0.9022600000000003 1.0000\n O O21 1.0 0.038348999999999925 0.4367289999999998 0.7931520000000003 1.0000\n O O22 1.0 0.4391 0.43584199999999984 0.18902300000000008 1.0000\n O O23 1.0 0.7552710000000001 0.011999999999999946 0.38631200000000016 1.0000\n O O24 1.0 0.24463099999999985 0.11848599999999992 0.8831920000000003 1.0000\n Cl Cl1 1.0 0.6515117100000002 0.7988747799999998 0.34714305000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d89dbb1-b985-436b-8f34-2d3e3f3acbd0", "mp_id": "mp-559041", "action_prompt": "Insert a Hg atom in the line between atoms at indices 14 and 22, and the inserted atom must be 4.14 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4Hg\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4 Hg1\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n Hg Hg1 1.0 0.5561105640000003 0.27406160399999996 0.6470315919999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd138df2-6fb7-46c7-8159-c65b53a7a6e2", "mp_id": "mp-18245", "action_prompt": "Insert a Na atom in the line between atoms at indices 5 and 20, and the inserted atom must be 1.99 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Co4P4O16\n_chemical_formula_sum \"Na4 Co4 P4 O16\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Co4P4O16Na\n_chemical_formula_sum \"Na5 Co4 P4 O16\"\n_cell_length_a 5.079759\n_cell_length_b 6.870334\n_cell_length_c 8.975021\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46606399999999987 0.7499999999999997 0.149192 1.0000\n Na Na2 1.0 0.533936 0.24999999999999992 0.850808 1.0000\n Na Na3 1.0 0.9660639999999999 0.24999999999999992 0.350808 1.0000\n Na Na4 1.0 0.033936 0.7499999999999997 0.649192 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Co Co4 1.0 0.0 0.4999999999999998 0.0 1.0000\n P P1 1.0 0.039336 0.24999999999999992 0.676443 1.0000\n P P2 1.0 0.46066399999999996 0.24999999999999992 0.176443 1.0000\n P P3 1.0 0.960664 0.7499999999999997 0.323557 1.0000\n P P4 1.0 0.539336 0.7499999999999997 0.823557 1.0000\n O O1 1.0 0.949719 0.7499999999999997 0.147751 1.0000\n O O2 1.0 0.4497189999999999 0.24999999999999992 0.352249 1.0000\n O O3 1.0 0.050281 0.24999999999999992 0.852249 1.0000\n O O4 1.0 0.550281 0.7499999999999997 0.647751 1.0000\n O O5 1.0 0.251292 0.7499999999999997 0.8837460000000001 1.0000\n O O6 1.0 0.751292 0.24999999999999992 0.616254 1.0000\n O O7 1.0 0.7487079999999999 0.24999999999999992 0.116254 1.0000\n O O8 1.0 0.24870799999999996 0.7499999999999997 0.383746 1.0000\n O O9 1.0 0.184834 0.43429399999999985 0.621964 1.0000\n O O10 1.0 0.6848339999999999 0.565706 0.878036 1.0000\n O O11 1.0 0.815166 0.934294 0.378036 1.0000\n O O12 1.0 0.31516599999999995 0.06570599999999999 0.121964 1.0000\n O O13 1.0 0.815166 0.565706 0.378036 1.0000\n O O14 1.0 0.31516599999999995 0.43429399999999985 0.121964 1.0000\n O O15 1.0 0.184834 0.06570599999999999 0.621964 1.0000\n O O16 1.0 0.6848339999999999 0.934294 0.878036 1.0000\n Na Na5 1.0 0.05748337399999999 0.13506543399999996 0.19343080399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "563e1805-3c60-4fe7-a291-85177d1d96c3", "mp_id": "mp-1207451", "action_prompt": "Insert a Ba atom in the line between atoms at indices 40 and 20, and the inserted atom must be 3.88 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Cu8B8O24\n_chemical_formula_sum \"Zn4 Cu8 B8 O24\"\n_cell_length_a 14.932995\n_cell_length_b 3.374347\n_cell_length_c 9.359907979999997\n_cell_angle_alpha 83.02729502000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.138142 0.26687600000000006 0.8637080000000001 1.0000\n Zn Zn2 1.0 0.861858 0.7331239999999999 0.136292 1.0000\n Zn Zn3 1.0 0.638142 0.7331239999999998 0.6362920000000002 1.0000\n Zn Zn4 1.0 0.36185799999999985 0.26687600000000006 0.363708 1.0000\n Cu Cu1 1.0 0.2593459999999999 0.846572 0.623387 1.0000\n Cu Cu2 1.0 0.740654 0.15342799999999995 0.376613 1.0000\n Cu Cu3 1.0 0.759346 0.153428 0.876613 1.0000\n Cu Cu4 1.0 0.240654 0.846572 0.123387 1.0000\n Cu Cu5 1.0 0.043202999999999984 0.79944 0.634636 1.0000\n Cu Cu6 1.0 0.9567969999999998 0.20056 0.365364 1.0000\n Cu Cu7 1.0 0.5432029999999997 0.20055999999999996 0.865364 1.0000\n Cu Cu8 1.0 0.456797 0.79944 0.134636 1.0000\n B B1 1.0 0.420662 0.6667139999999999 0.6672310000000001 1.0000\n B B2 1.0 0.5793379999999997 0.33328599999999997 0.33276900000000004 1.0000\n B B3 1.0 0.9206619999999996 0.3332860000000001 0.832769 1.0000\n B B4 1.0 0.079338 0.666714 0.16723100000000002 1.0000\n B B5 1.0 0.847977 0.682497 0.596035 1.0000\n B B6 1.0 0.152023 0.317503 0.403965 1.0000\n B B7 1.0 0.347977 0.317503 0.903965 1.0000\n B B8 1.0 0.652023 0.682497 0.09603500000000001 1.0000\n O O1 1.0 0.006853999999999997 0.3912010000000001 0.79373 1.0000\n O O2 1.0 0.9931459999999996 0.608799 0.20627000000000006 1.0000\n O O3 1.0 0.5068539999999998 0.608799 0.70627 1.0000\n O O4 1.0 0.493146 0.391201 0.29373 1.0000\n O O5 1.0 0.38413099999999983 0.862247 0.544827 1.0000\n O O6 1.0 0.6158689999999999 0.137753 0.455173 1.0000\n O O7 1.0 0.8841309999999997 0.13775299999999996 0.9551730000000002 1.0000\n O O8 1.0 0.11586899999999996 0.862247 0.044827 1.0000\n O O9 1.0 0.9264889999999997 0.8184529999999999 0.535944 1.0000\n O O10 1.0 0.073511 0.181547 0.4640560000000001 1.0000\n O O11 1.0 0.42648899999999984 0.181547 0.964056 1.0000\n O O12 1.0 0.5735109999999998 0.8184529999999999 0.035944 1.0000\n O O13 1.0 0.1549369999999999 0.8067599999999999 0.737743 1.0000\n O O14 1.0 0.8450629999999998 0.19324000000000002 0.262257 1.0000\n O O15 1.0 0.6549369999999997 0.19324000000000002 0.762257 1.0000\n O O16 1.0 0.345063 0.8067599999999999 0.237743 1.0000\n O O17 1.0 0.7659729999999997 0.730479 0.531548 1.0000\n O O18 1.0 0.23402699999999993 0.269521 0.46845200000000004 1.0000\n O O19 1.0 0.265973 0.26952099999999996 0.9684520000000001 1.0000\n O O20 1.0 0.7340269999999997 0.730479 0.031548 1.0000\n O O21 1.0 0.348743 0.5252739999999999 0.7632680000000002 1.0000\n O O22 1.0 0.6512569999999996 0.474726 0.23673200000000003 1.0000\n O O23 1.0 0.8487429999999997 0.4747259999999999 0.736732 1.0000\n O O24 1.0 0.151257 0.525274 0.263268 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Cu8B8O24Ba\n_chemical_formula_sum \"Zn4 Cu8 B8 O24 Ba1\"\n_cell_length_a 14.932995\n_cell_length_b 3.374347\n_cell_length_c 9.359907979999997\n_cell_angle_alpha 83.02729502000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.138142 0.26687600000000006 0.8637080000000001 1.0000\n Zn Zn2 1.0 0.861858 0.7331239999999999 0.136292 1.0000\n Zn Zn3 1.0 0.638142 0.7331239999999998 0.6362920000000002 1.0000\n Zn Zn4 1.0 0.36185799999999985 0.26687600000000006 0.363708 1.0000\n Cu Cu1 1.0 0.2593459999999999 0.846572 0.623387 1.0000\n Cu Cu2 1.0 0.740654 0.15342799999999995 0.376613 1.0000\n Cu Cu3 1.0 0.759346 0.153428 0.876613 1.0000\n Cu Cu4 1.0 0.240654 0.846572 0.123387 1.0000\n Cu Cu5 1.0 0.043202999999999984 0.79944 0.634636 1.0000\n Cu Cu6 1.0 0.9567969999999998 0.20056 0.365364 1.0000\n Cu Cu7 1.0 0.5432029999999997 0.20055999999999996 0.865364 1.0000\n Cu Cu8 1.0 0.456797 0.79944 0.134636 1.0000\n B B1 1.0 0.420662 0.6667139999999999 0.6672310000000001 1.0000\n B B2 1.0 0.5793379999999997 0.33328599999999997 0.33276900000000004 1.0000\n B B3 1.0 0.9206619999999996 0.3332860000000001 0.832769 1.0000\n B B4 1.0 0.079338 0.666714 0.16723100000000002 1.0000\n B B5 1.0 0.847977 0.682497 0.596035 1.0000\n B B6 1.0 0.152023 0.317503 0.403965 1.0000\n B B7 1.0 0.347977 0.317503 0.903965 1.0000\n B B8 1.0 0.652023 0.682497 0.09603500000000001 1.0000\n O O1 1.0 0.006853999999999997 0.3912010000000001 0.79373 1.0000\n O O2 1.0 0.9931459999999996 0.608799 0.20627000000000006 1.0000\n O O3 1.0 0.5068539999999998 0.608799 0.70627 1.0000\n O O4 1.0 0.493146 0.391201 0.29373 1.0000\n O O5 1.0 0.38413099999999983 0.862247 0.544827 1.0000\n O O6 1.0 0.6158689999999999 0.137753 0.455173 1.0000\n O O7 1.0 0.8841309999999997 0.13775299999999996 0.9551730000000002 1.0000\n O O8 1.0 0.11586899999999996 0.862247 0.044827 1.0000\n O O9 1.0 0.9264889999999997 0.8184529999999999 0.535944 1.0000\n O O10 1.0 0.073511 0.181547 0.4640560000000001 1.0000\n O O11 1.0 0.42648899999999984 0.181547 0.964056 1.0000\n O O12 1.0 0.5735109999999998 0.8184529999999999 0.035944 1.0000\n O O13 1.0 0.1549369999999999 0.8067599999999999 0.737743 1.0000\n O O14 1.0 0.8450629999999998 0.19324000000000002 0.262257 1.0000\n O O15 1.0 0.6549369999999997 0.19324000000000002 0.762257 1.0000\n O O16 1.0 0.345063 0.8067599999999999 0.237743 1.0000\n O O17 1.0 0.7659729999999997 0.730479 0.531548 1.0000\n O O18 1.0 0.23402699999999993 0.269521 0.46845200000000004 1.0000\n O O19 1.0 0.265973 0.26952099999999996 0.9684520000000001 1.0000\n O O20 1.0 0.7340269999999997 0.730479 0.031548 1.0000\n O O21 1.0 0.348743 0.5252739999999999 0.7632680000000002 1.0000\n O O22 1.0 0.6512569999999996 0.474726 0.23673200000000003 1.0000\n O O23 1.0 0.8487429999999997 0.4747259999999999 0.736732 1.0000\n O O24 1.0 0.151257 0.525274 0.263268 1.0000\n Ba Ba1 1.0 0.09027491600000001 0.423914812 0.7862972720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0be2e3f2-8656-4140-8f10-2bf4e8d08386", "mp_id": "mp-1176457", "action_prompt": "Insert a Cl atom in the line between atoms at indices 9 and 2, and the inserted atom must be 1.95 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O2F10\n_chemical_formula_sum \"Mn6 O2 F10\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O2F10Cl\n_chemical_formula_sum \"Mn6 O2 F10 Cl1\"\n_cell_length_a 5.858324\n_cell_length_b 5.89193293\n_cell_length_c 7.57491206\n_cell_angle_alpha 73.75590791\n_cell_angle_beta 73.47966378\n_cell_angle_gamma 71.89549521\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.33957799999999994 0.34783500000000006 0.156573 1.0000\n Mn Mn2 1.0 0.6605749999999998 0.670692 0.348566 1.0000\n Mn Mn3 1.0 0.33845200000000003 0.354753 0.675018 1.0000\n Mn Mn4 1.0 0.6379529999999997 0.665142 0.8280819999999999 1.0000\n Mn Mn5 1.0 0.00024299999999998701 0.005984999999999984 0.501137 1.0000\n Mn Mn6 1.0 0.021463000000000086 0.9685220000000001 0.9944549999999998 1.0000\n O O1 1.0 0.5570429999999998 0.582147 0.635917 1.0000\n O O2 1.0 0.3147659999999998 0.6699309999999999 0.999173 1.0000\n F F1 1.0 0.3678000000000001 0.9985190000000003 0.318196 1.0000\n F F2 1.0 0.9997389999999999 0.6394240000000001 0.67837 1.0000\n F F3 1.0 0.11436900000000005 0.10555900000000007 0.7018859999999999 1.0000\n F F4 1.0 0.4256299999999998 0.43964400000000003 0.367429 1.0000\n F F5 1.0 0.7579389999999999 0.754353 0.029703 1.0000\n F F6 1.0 0.909514 0.894912 0.292537 1.0000\n F F7 1.0 0.23377399999999984 0.22176100000000007 0.973362 1.0000\n F F8 1.0 0.636993 0.03577600000000002 0.667403 1.0000\n F F9 1.0 0.973731 0.369261 0.32765 1.0000\n F F10 1.0 0.710437 0.275784 0.004541 1.0000\n Cl Cl1 1.0 0.723982321 0.520716193 0.676972216 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5309822d-20ce-4f6d-8bc7-0615ecf8f1a6", "mp_id": "mp-1209764", "action_prompt": "Insert a Rh atom in the line between atoms at indices 0 and 15, and the inserted atom must be 0.55 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Ni2Pt2O12\n_chemical_formula_sum \"Pr4 Ni2 Pt2 O12\"\n_cell_length_a 5.805015\n_cell_length_b 5.516006\n_cell_length_c 9.629747\n_cell_angle_alpha 54.99066571\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.43521099999999996 0.23290200000000008 0.749379 1.0000\n Pr Pr2 1.0 0.564789 0.7670980000000003 0.2506209999999998 1.0000\n Pr Pr3 1.0 0.935211 0.7670980000000004 0.7506209999999996 1.0000\n Pr Pr4 1.0 0.06478899999999999 0.23290200000000014 0.2493789999999999 1.0000\n Ni Ni1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.49999999999999983 1.6101839260148108e-16 0.4999999999999998 1.0000\n O O1 1.0 0.030466 0.34845800000000027 0.7507499999999997 1.0000\n O O2 1.0 0.9695339999999999 0.6515420000000001 0.24925 1.0000\n O O3 1.0 0.530466 0.6515420000000001 0.74925 1.0000\n O O4 1.0 0.469534 0.3484580000000001 0.25074999999999986 1.0000\n O O5 1.0 0.7048099999999998 0.8580910000000004 0.9478009999999997 1.0000\n O O6 1.0 0.29519 0.14190900000000006 0.05219899999999998 1.0000\n O O7 1.0 0.20480999999999996 0.14190900000000034 0.5521989999999997 1.0000\n O O8 1.0 0.7951899999999998 0.8580910000000002 0.44780099999999984 1.0000\n O O9 1.0 0.19938199999999995 0.7497090000000005 0.9495709999999997 1.0000\n O O10 1.0 0.8006179999999999 0.250291 0.05042899999999999 1.0000\n O O11 1.0 0.6993819999999997 0.25029100000000026 0.5504289999999996 1.0000\n O O12 1.0 0.300618 0.7497090000000002 0.44957099999999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Ni2Pt2O12Rh\n_chemical_formula_sum \"Pr4 Ni2 Pt2 O12 Rh1\"\n_cell_length_a 5.805015\n_cell_length_b 5.516006\n_cell_length_c 9.629747\n_cell_angle_alpha 54.99066571\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.43521099999999996 0.23290200000000008 0.749379 1.0000\n Pr Pr2 1.0 0.564789 0.7670980000000003 0.2506209999999998 1.0000\n Pr Pr3 1.0 0.935211 0.7670980000000004 0.7506209999999996 1.0000\n Pr Pr4 1.0 0.06478899999999999 0.23290200000000014 0.2493789999999999 1.0000\n Ni Ni1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.49999999999999983 1.6101839260148108e-16 0.4999999999999998 1.0000\n O O1 1.0 0.030466 0.34845800000000027 0.7507499999999997 1.0000\n O O2 1.0 0.9695339999999999 0.6515420000000001 0.24925 1.0000\n O O3 1.0 0.530466 0.6515420000000001 0.74925 1.0000\n O O4 1.0 0.469534 0.3484580000000001 0.25074999999999986 1.0000\n O O5 1.0 0.7048099999999998 0.8580910000000004 0.9478009999999997 1.0000\n O O6 1.0 0.29519 0.14190900000000006 0.05219899999999998 1.0000\n O O7 1.0 0.20480999999999996 0.14190900000000034 0.5521989999999997 1.0000\n O O8 1.0 0.7951899999999998 0.8580910000000002 0.44780099999999984 1.0000\n O O9 1.0 0.19938199999999995 0.7497090000000005 0.9495709999999997 1.0000\n O O10 1.0 0.8006179999999999 0.250291 0.05042899999999999 1.0000\n O O11 1.0 0.6993819999999997 0.25029100000000026 0.5504289999999996 1.0000\n O O12 1.0 0.300618 0.7497090000000002 0.44957099999999983 1.0000\n Rh Rh1 1.0 0.48992780799999996 0.32793072799999995 0.7035391440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b5beea0-9dfb-4c74-ac95-a2498125bc9e", "mp_id": "mp-763429", "action_prompt": "Insert a Pb atom in the line between atoms at indices 6 and 8, and the inserted atom must be 1.72 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiFeCo2O6\n_chemical_formula_sum \"Li1 Fe1 Co2 O6\"\n_cell_length_a 6.54234775\n_cell_length_b 2.88058675\n_cell_length_c 5.941892660000001\n_cell_angle_alpha 89.98781491000001\n_cell_angle_beta 104.92589905999999\n_cell_angle_gamma 77.28999836\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33325900000000014 0.333372 0.8331050000000001 1.0000\n Fe Fe1 1.0 0.333684 0.333145 0.333148 1.0000\n Co Co1 1.0 0.6761140000000002 0.66194 0.6626 1.0000\n Co Co2 1.0 0.9904120000000003 0.004767 0.004382 1.0000\n O O1 1.0 0.0077220000000000075 0.49613399999999996 0.210614 1.0000\n O O2 1.0 0.368277 0.8157359999999999 0.581348 1.0000\n O O3 1.0 0.2987060000000002 0.8507719999999998 0.085003 1.0000\n O O4 1.0 0.687034 0.156376 0.876546 1.0000\n O O5 1.0 0.659028 0.17056599999999997 0.45626200000000006 1.0000\n O O6 1.0 0.979098 0.510526 0.790324 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiFeCo2O6Pb\n_chemical_formula_sum \"Li1 Fe1 Co2 O6 Pb1\"\n_cell_length_a 6.54234775\n_cell_length_b 2.88058675\n_cell_length_c 5.941892660000001\n_cell_angle_alpha 89.98781491000001\n_cell_angle_beta 104.92589905999999\n_cell_angle_gamma 77.28999836\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33325900000000014 0.333372 0.8331050000000001 1.0000\n Fe Fe1 1.0 0.333684 0.333145 0.333148 1.0000\n Co Co1 1.0 0.6761140000000002 0.66194 0.6626 1.0000\n Co Co2 1.0 0.9904120000000003 0.004767 0.004382 1.0000\n O O1 1.0 0.0077220000000000075 0.49613399999999996 0.210614 1.0000\n O O2 1.0 0.368277 0.8157359999999999 0.581348 1.0000\n O O3 1.0 0.2987060000000002 0.8507719999999998 0.085003 1.0000\n O O4 1.0 0.687034 0.156376 0.876546 1.0000\n O O5 1.0 0.659028 0.17056599999999997 0.45626200000000006 1.0000\n O O6 1.0 0.979098 0.510526 0.790324 1.0000\n Pb Pb1 1.0 0.49976567600000005 0.4712170519999998 0.29216552200000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c0f30d3-04cd-42d4-b144-195381c39235", "mp_id": "mp-17335", "action_prompt": "Insert a La atom in the line between atoms at indices 20 and 4, and the inserted atom must be 3.55 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Ag2W4O16\n_chemical_formula_sum \"Er2 Ag2 W4 O16\"\n_cell_length_a 7.3780097\n_cell_length_b 7.3780097\n_cell_length_c 7.27900416\n_cell_angle_alpha 65.8955223\n_cell_angle_beta 65.8955223\n_cell_angle_gamma 94.60728295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.300968 0.6990319999999999 0.0 1.0000\n Er Er2 1.0 0.6990319999999999 0.300968 0.0 1.0000\n Ag Ag1 1.0 0.681376 0.681376 0.47811500000000007 1.0000\n Ag Ag2 1.0 0.318624 0.318624 0.521885 1.0000\n W W1 1.0 0.7874389999999998 0.7874389999999999 0.971895 1.0000\n W W2 1.0 0.212561 0.21256099999999994 0.028105 1.0000\n W W3 1.0 0.836477 0.163523 0.49999999999999994 1.0000\n W W4 1.0 0.163523 0.8364769999999998 0.49999999999999994 1.0000\n O O1 1.0 0.021866999999999994 0.021867000000000025 0.659056 1.0000\n O O2 1.0 0.9781329999999997 0.978133 0.340944 1.0000\n O O3 1.0 0.959718 0.6995259999999999 0.08936900000000002 1.0000\n O O4 1.0 0.300474 0.04028199999999999 0.910631 1.0000\n O O5 1.0 0.040282 0.3004740000000001 0.910631 1.0000\n O O6 1.0 0.699526 0.959718 0.08936900000000002 1.0000\n O O7 1.0 0.4468889999999999 0.446889 0.86039 1.0000\n O O8 1.0 0.553111 0.5531109999999997 0.13961 1.0000\n O O9 1.0 0.35546599999999995 0.10366900000000001 0.239706 1.0000\n O O10 1.0 0.8963309999999999 0.644534 0.7602940000000001 1.0000\n O O11 1.0 0.644534 0.896331 0.7602940000000001 1.0000\n O O12 1.0 0.10366899999999998 0.35546599999999984 0.239706 1.0000\n O O13 1.0 0.6880199999999999 0.21702799999999997 0.347882 1.0000\n O O14 1.0 0.7829719999999999 0.3119799999999998 0.652118 1.0000\n O O15 1.0 0.31198 0.7829719999999999 0.652118 1.0000\n O O16 1.0 0.21702799999999997 0.68802 0.347882 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Ag2W4O16La\n_chemical_formula_sum \"Er2 Ag2 W4 O16 La1\"\n_cell_length_a 7.3780097\n_cell_length_b 7.3780097\n_cell_length_c 7.27900416\n_cell_angle_alpha 65.8955223\n_cell_angle_beta 65.8955223\n_cell_angle_gamma 94.60728295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.300968 0.6990319999999999 0.0 1.0000\n Er Er2 1.0 0.6990319999999999 0.300968 0.0 1.0000\n Ag Ag1 1.0 0.681376 0.681376 0.47811500000000007 1.0000\n Ag Ag2 1.0 0.318624 0.318624 0.521885 1.0000\n W W1 1.0 0.7874389999999998 0.7874389999999999 0.971895 1.0000\n W W2 1.0 0.212561 0.21256099999999994 0.028105 1.0000\n W W3 1.0 0.836477 0.163523 0.49999999999999994 1.0000\n W W4 1.0 0.163523 0.8364769999999998 0.49999999999999994 1.0000\n O O1 1.0 0.021866999999999994 0.021867000000000025 0.659056 1.0000\n O O2 1.0 0.9781329999999997 0.978133 0.340944 1.0000\n O O3 1.0 0.959718 0.6995259999999999 0.08936900000000002 1.0000\n O O4 1.0 0.300474 0.04028199999999999 0.910631 1.0000\n O O5 1.0 0.040282 0.3004740000000001 0.910631 1.0000\n O O6 1.0 0.699526 0.959718 0.08936900000000002 1.0000\n O O7 1.0 0.4468889999999999 0.446889 0.86039 1.0000\n O O8 1.0 0.553111 0.5531109999999997 0.13961 1.0000\n O O9 1.0 0.35546599999999995 0.10366900000000001 0.239706 1.0000\n O O10 1.0 0.8963309999999999 0.644534 0.7602940000000001 1.0000\n O O11 1.0 0.644534 0.896331 0.7602940000000001 1.0000\n O O12 1.0 0.10366899999999998 0.35546599999999984 0.239706 1.0000\n O O13 1.0 0.6880199999999999 0.21702799999999997 0.347882 1.0000\n O O14 1.0 0.7829719999999999 0.3119799999999998 0.652118 1.0000\n O O15 1.0 0.31198 0.7829719999999999 0.652118 1.0000\n O O16 1.0 0.21702799999999997 0.68802 0.347882 1.0000\n La La1 1.0 0.734846349 0.4856915809999999 0.641792123 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07ead854-3a89-4526-9984-968cc5fe30bb", "mp_id": "mp-768152", "action_prompt": "Insert a Se atom in the line between atoms at indices 13 and 2, and the inserted atom must be 1.09 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Zr2P2C2O14\n_chemical_formula_sum \"Na2 Zr2 P2 C2 O14\"\n_cell_length_a 6.683711\n_cell_length_b 5.793755\n_cell_length_c 9.35326136\n_cell_angle_alpha 87.59197392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.484149 0.7702999999999999 0.812929 1.0000\n Na Na2 1.0 0.9841489999999998 0.22970000000000002 0.187071 1.0000\n Zr Zr1 1.0 0.23504099999999992 0.20962199999999998 0.6529890000000002 1.0000\n Zr Zr2 1.0 0.735041 0.7903780000000001 0.347011 1.0000\n P P1 1.0 0.740782 0.270692 0.549898 1.0000\n P P2 1.0 0.240782 0.729308 0.450102 1.0000\n C C1 1.0 0.269828 0.278385 0.9251000000000001 1.0000\n C C2 1.0 0.769828 0.721615 0.0749 1.0000\n O O1 1.0 0.759191 0.6863699999999999 0.9464590000000002 1.0000\n O O2 1.0 0.262727 0.069423 0.868038 1.0000\n O O3 1.0 0.281965 0.4446 0.820541 1.0000\n O O4 1.0 0.9255039999999997 0.216661 0.645023 1.0000\n O O5 1.0 0.5521879999999999 0.192971 0.632467 1.0000\n O O6 1.0 0.25843399999999994 0.863111 0.590362 1.0000\n O O7 1.0 0.7323409999999998 0.533334 0.510504 1.0000\n O O8 1.0 0.2323409999999999 0.4666660000000001 0.48949600000000004 1.0000\n O O9 1.0 0.7584339999999999 0.13688899999999998 0.40963800000000006 1.0000\n O O10 1.0 0.05218799999999999 0.807029 0.367533 1.0000\n O O11 1.0 0.4255039999999998 0.7833390000000001 0.354977 1.0000\n O O12 1.0 0.7819649999999999 0.5554 0.17945900000000004 1.0000\n O O13 1.0 0.762727 0.9305770000000001 0.131962 1.0000\n O O14 1.0 0.259191 0.31363 0.053541 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Zr2P2C2O14Se\n_chemical_formula_sum \"Na2 Zr2 P2 C2 O14 Se1\"\n_cell_length_a 6.683711\n_cell_length_b 5.793755\n_cell_length_c 9.35326136\n_cell_angle_alpha 87.59197392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.484149 0.7702999999999999 0.812929 1.0000\n Na Na2 1.0 0.9841489999999998 0.22970000000000002 0.187071 1.0000\n Zr Zr1 1.0 0.23504099999999992 0.20962199999999998 0.6529890000000002 1.0000\n Zr Zr2 1.0 0.735041 0.7903780000000001 0.347011 1.0000\n P P1 1.0 0.740782 0.270692 0.549898 1.0000\n P P2 1.0 0.240782 0.729308 0.450102 1.0000\n C C1 1.0 0.269828 0.278385 0.9251000000000001 1.0000\n C C2 1.0 0.769828 0.721615 0.0749 1.0000\n O O1 1.0 0.759191 0.6863699999999999 0.9464590000000002 1.0000\n O O2 1.0 0.262727 0.069423 0.868038 1.0000\n O O3 1.0 0.281965 0.4446 0.820541 1.0000\n O O4 1.0 0.9255039999999997 0.216661 0.645023 1.0000\n O O5 1.0 0.5521879999999999 0.192971 0.632467 1.0000\n O O6 1.0 0.25843399999999994 0.863111 0.590362 1.0000\n O O7 1.0 0.7323409999999998 0.533334 0.510504 1.0000\n O O8 1.0 0.2323409999999999 0.4666660000000001 0.48949600000000004 1.0000\n O O9 1.0 0.7584339999999999 0.13688899999999998 0.40963800000000006 1.0000\n O O10 1.0 0.05218799999999999 0.807029 0.367533 1.0000\n O O11 1.0 0.4255039999999998 0.7833390000000001 0.354977 1.0000\n O O12 1.0 0.7819649999999999 0.5554 0.17945900000000004 1.0000\n O O13 1.0 0.762727 0.9305770000000001 0.131962 1.0000\n O O14 1.0 0.259191 0.31363 0.053541 1.0000\n Se Se1 1.0 0.25176699499999994 0.6768666349999999 0.6082106950000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d69674c-3ebe-4cd9-9424-c0e7d259baad", "mp_id": "mp-569862", "action_prompt": "Insert a Ac atom in the line between atoms at indices 25 and 7, and the inserted atom must be 2.02 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8P4Se18\n_chemical_formula_sum \"Rb8 P4 Se18\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8P4Se18Ac\n_chemical_formula_sum \"Rb8 P4 Se18 Ac1\"\n_cell_length_a 7.22549953\n_cell_length_b 7.2254675100000005\n_cell_length_c 19.33043277\n_cell_angle_alpha 87.82479973999999\n_cell_angle_beta 87.82577989999999\n_cell_angle_gamma 94.72900386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7804350800000003 0.28416488 0.52566907 1.0000\n Rb Rb2 1.0 0.21956347 0.7158005699999999 0.47433182000000007 1.0000\n Rb Rb3 1.0 0.56625966 0.75307797 0.67925986 1.0000\n Rb Rb4 1.0 0.4337436 0.24688834999999998 0.32074204 1.0000\n Rb Rb5 1.0 0.24692422000000003 0.4337362399999999 0.82074818 1.0000\n Rb Rb6 1.0 0.28419262 0.78041179 0.025669100000000004 1.0000\n Rb Rb7 1.0 0.71581862 0.21957778000000003 0.9743331000000001 1.0000\n Rb Rb8 1.0 0.75308716 0.56624694 0.17925499 1.0000\n P P1 1.0 0.2546049200000001 0.2697685899999998 0.6180451900000001 1.0000\n P P2 1.0 0.73024767 0.74541557 0.8819594100000001 1.0000\n P P3 1.0 0.7453774000000003 0.7301999 0.3819483 1.0000\n P P4 1.0 0.26975714 0.25460533999999996 0.11804110000000001 1.0000\n Se Se1 1.0 0.9548853100000003 0.98984151 0.35253610000000013 1.0000\n Se Se2 1.0 0.5194579 0.12177053 0.14148526 1.0000\n Se Se3 1.0 0.04509281999999997 0.010123919999999977 0.6474716700000003 1.0000\n Se Se4 1.0 0.50052944 0.24513545999999994 0.6769422100000002 1.0000\n Se Se5 1.0 0.27695762000000035 0.21328228 0.50796185 1.0000\n Se Se6 1.0 0.72305273 0.78675306 0.49202323000000003 1.0000\n Se Se7 1.0 0.48054778 0.8782537599999999 0.85850733 1.0000\n Se Se8 1.0 0.010111870000000002 0.04507662 0.14746753 1.0000\n Se Se9 1.0 0.7548833100000003 0.4994833 0.82307122 1.0000\n Se Se10 1.0 0.9898438400000004 0.95497073 0.85255018 1.0000\n Se Se11 1.0 0.21324817000000007 0.27691568 0.00796216 1.0000\n Se Se12 1.0 0.49943410000000016 0.7548463099999999 0.32304855 1.0000\n Se Se13 1.0 0.24514987000000002 0.50054965 0.17693792 1.0000\n Se Se14 1.0 0.78681586 0.7231038899999999 0.99204009 1.0000\n Se Se15 1.0 0.8991605 0.10083529999999999 0.74999777 1.0000\n Se Se16 1.0 0.1217895 0.51946096 0.641491 1.0000\n Se Se17 1.0 0.8782130700000004 0.4805109 0.35851447 1.0000\n Se Se18 1.0 0.10081273000000007 0.89919122 0.24998729 1.0000\n Ac Ac1 1.0 0.7824985864000001 0.7030262004 0.8880035972 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57b424b3-a448-41dc-9f6c-37fe2ae42101", "mp_id": "mp-774323", "action_prompt": "Insert a Au atom in the line between atoms at indices 12 and 2, and the inserted atom must be 2.81 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnV3P8O28\n_chemical_formula_sum \"Li4 Mn1 V3 P8 O28\"\n_cell_length_a 9.59318342\n_cell_length_b 9.6385449\n_cell_length_c 7.16138384\n_cell_angle_alpha 79.76081101\n_cell_angle_beta 79.1205151\n_cell_angle_gamma 119.11758347999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.069336 0.430125 0.324671 1.0000\n Li Li2 1.0 0.318292 0.18075900000000003 0.674514 1.0000\n Li Li3 1.0 0.567611 0.9288659999999999 0.324861 1.0000\n Li Li4 1.0 0.82042 0.6822189999999999 0.6747530000000003 1.0000\n Mn Mn1 1.0 0.25888 0.25774 0.267961 1.0000\n V V1 1.0 0.7566530000000001 0.7564800000000002 0.271585 1.0000\n V V2 1.0 0.49423799999999996 0.9943249999999999 0.7275750000000001 1.0000\n V V3 1.0 0.993458 0.492377 0.727974 1.0000\n P P1 1.0 0.34925900000000004 0.528283 0.522851 1.0000\n P P2 1.0 0.85043 0.029389999999999993 0.521488 1.0000\n P P3 1.0 0.670523 0.455127 0.08684 1.0000\n P P4 1.0 0.17228700000000013 0.9553260000000001 0.087731 1.0000\n P P5 1.0 0.294302 0.58146 0.9136740000000001 1.0000\n P P6 1.0 0.7948369999999999 0.07866899999999989 0.9139200000000003 1.0000\n P P7 1.0 0.2196110000000002 0.8999710000000001 0.481842 1.0000\n P P8 1.0 0.720477 0.40135 0.47798400000000013 1.0000\n O O1 1.0 0.19013800000000003 0.123917 0.084333 1.0000\n O O2 1.0 0.01692400000000002 0.19336400000000004 0.391882 1.0000\n O O3 1.0 0.203127 0.045251 0.505053 1.0000\n O O4 1.0 0.277972 0.48218 0.114686 1.0000\n O O5 1.0 0.48669399999999996 0.310901 0.144891 1.0000\n O O6 1.0 0.33553999999999995 0.3716209999999999 0.48131600000000013 1.0000\n O O7 1.0 0.199393 0.541599 0.5064540000000001 1.0000\n O O8 1.0 0.7002279999999999 0.042749 0.50594 1.0000\n O O9 1.0 0.556973 0.23505599999999996 0.605044 1.0000\n O O10 1.0 0.0563219999999999 0.7311429999999999 0.6046190000000004 1.0000\n O O11 1.0 0.625611 0.059347999999999984 0.916534 1.0000\n O O12 1.0 0.1250199999999999 0.561287 0.913608 1.0000\n O O13 1.0 0.345255 0.49898900000000007 0.7533040000000002 1.0000\n O O14 1.0 0.7517479999999999 0.405447 0.24669500000000005 1.0000\n O O15 1.0 0.251989 0.906495 0.248845 1.0000\n O O16 1.0 0.688434 0.622307 0.085281 1.0000\n O O17 1.0 0.515795 0.692534 0.3954070000000001 1.0000\n O O18 1.0 0.707375 0.551103 0.4940320000000002 1.0000\n O O19 1.0 0.8784559999999999 0.41682899999999995 0.5172770000000001 1.0000\n O O20 1.0 0.379164 0.915696 0.517555 1.0000\n O O21 1.0 0.9370409999999995 0.261227 0.8510730000000001 1.0000\n O O22 1.0 0.438142 0.764418 0.8467060000000001 1.0000\n O O23 1.0 0.2754329999999999 0.970181 0.8871320000000003 1.0000\n O O24 1.0 0.7751310000000001 0.471988 0.885879 1.0000\n O O25 1.0 0.778256 0.974861 0.11374200000000002 1.0000\n O O26 1.0 0.988569 0.813121 0.148587 1.0000\n O O27 1.0 0.8334939999999998 0.871524 0.48167300000000013 1.0000\n O O28 1.0 0.845586 0.997973 0.752225 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnV3P8O28Au\n_chemical_formula_sum \"Li4 Mn1 V3 P8 O28 Au1\"\n_cell_length_a 9.59318342\n_cell_length_b 9.6385449\n_cell_length_c 7.16138384\n_cell_angle_alpha 79.76081101\n_cell_angle_beta 79.1205151\n_cell_angle_gamma 119.11758347999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.069336 0.430125 0.324671 1.0000\n Li Li2 1.0 0.318292 0.18075900000000003 0.674514 1.0000\n Li Li3 1.0 0.567611 0.9288659999999999 0.324861 1.0000\n Li Li4 1.0 0.82042 0.6822189999999999 0.6747530000000003 1.0000\n Mn Mn1 1.0 0.25888 0.25774 0.267961 1.0000\n V V1 1.0 0.7566530000000001 0.7564800000000002 0.271585 1.0000\n V V2 1.0 0.49423799999999996 0.9943249999999999 0.7275750000000001 1.0000\n V V3 1.0 0.993458 0.492377 0.727974 1.0000\n P P1 1.0 0.34925900000000004 0.528283 0.522851 1.0000\n P P2 1.0 0.85043 0.029389999999999993 0.521488 1.0000\n P P3 1.0 0.670523 0.455127 0.08684 1.0000\n P P4 1.0 0.17228700000000013 0.9553260000000001 0.087731 1.0000\n P P5 1.0 0.294302 0.58146 0.9136740000000001 1.0000\n P P6 1.0 0.7948369999999999 0.07866899999999989 0.9139200000000003 1.0000\n P P7 1.0 0.2196110000000002 0.8999710000000001 0.481842 1.0000\n P P8 1.0 0.720477 0.40135 0.47798400000000013 1.0000\n O O1 1.0 0.19013800000000003 0.123917 0.084333 1.0000\n O O2 1.0 0.01692400000000002 0.19336400000000004 0.391882 1.0000\n O O3 1.0 0.203127 0.045251 0.505053 1.0000\n O O4 1.0 0.277972 0.48218 0.114686 1.0000\n O O5 1.0 0.48669399999999996 0.310901 0.144891 1.0000\n O O6 1.0 0.33553999999999995 0.3716209999999999 0.48131600000000013 1.0000\n O O7 1.0 0.199393 0.541599 0.5064540000000001 1.0000\n O O8 1.0 0.7002279999999999 0.042749 0.50594 1.0000\n O O9 1.0 0.556973 0.23505599999999996 0.605044 1.0000\n O O10 1.0 0.0563219999999999 0.7311429999999999 0.6046190000000004 1.0000\n O O11 1.0 0.625611 0.059347999999999984 0.916534 1.0000\n O O12 1.0 0.1250199999999999 0.561287 0.913608 1.0000\n O O13 1.0 0.345255 0.49898900000000007 0.7533040000000002 1.0000\n O O14 1.0 0.7517479999999999 0.405447 0.24669500000000005 1.0000\n O O15 1.0 0.251989 0.906495 0.248845 1.0000\n O O16 1.0 0.688434 0.622307 0.085281 1.0000\n O O17 1.0 0.515795 0.692534 0.3954070000000001 1.0000\n O O18 1.0 0.707375 0.551103 0.4940320000000002 1.0000\n O O19 1.0 0.8784559999999999 0.41682899999999995 0.5172770000000001 1.0000\n O O20 1.0 0.379164 0.915696 0.517555 1.0000\n O O21 1.0 0.9370409999999995 0.261227 0.8510730000000001 1.0000\n O O22 1.0 0.438142 0.764418 0.8467060000000001 1.0000\n O O23 1.0 0.2754329999999999 0.970181 0.8871320000000003 1.0000\n O O24 1.0 0.7751310000000001 0.471988 0.885879 1.0000\n O O25 1.0 0.778256 0.974861 0.11374200000000002 1.0000\n O O26 1.0 0.988569 0.813121 0.148587 1.0000\n O O27 1.0 0.8334939999999998 0.871524 0.48167300000000013 1.0000\n O O28 1.0 0.845586 0.997973 0.752225 1.0000\n Au Au1 1.0 0.4749592490000001 0.8110953660000001 0.524468607 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d16295a-018e-44cd-a26f-d1c39b5bd2a5", "mp_id": "mp-766529", "action_prompt": "Insert a Pr atom in the line between atoms at indices 18 and 6, and the inserted atom must be 0.58 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16\n_chemical_formula_sum \"Li4 Fe4 Si4 O16\"\n_cell_length_a 5.136106\n_cell_length_b 6.43709\n_cell_length_c 10.844521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.262578 0.486308 0.332654 1.0000\n Li Li2 1.0 0.7625779999999998 0.513692 0.667346 1.0000\n Li Li3 1.0 0.7625779999999998 0.9863079999999999 0.167346 1.0000\n Li Li4 1.0 0.262578 0.013692 0.832654 1.0000\n Fe Fe1 1.0 0.261924 0.776495 0.585493 1.0000\n Fe Fe2 1.0 0.261924 0.7235050000000001 0.085493 1.0000\n Fe Fe3 1.0 0.761924 0.223505 0.41450700000000007 1.0000\n Fe Fe4 1.0 0.761924 0.276495 0.914507 1.0000\n Si Si1 1.0 0.262873 0.517116 0.827196 1.0000\n Si Si2 1.0 0.262873 0.982884 0.327196 1.0000\n Si Si3 1.0 0.762873 0.017116 0.672804 1.0000\n Si Si4 1.0 0.762873 0.482884 0.172804 1.0000\n O O1 1.0 0.6260399999999999 0.69516 0.11555499999999999 1.0000\n O O2 1.0 0.197748 0.7251509999999999 0.912843 1.0000\n O O3 1.0 0.197748 0.774849 0.412843 1.0000\n O O4 1.0 0.6260399999999999 0.8048400000000001 0.615555 1.0000\n O O5 1.0 0.153612 0.95246 0.184978 1.0000\n O O6 1.0 0.082222 0.985414 0.672895 1.0000\n O O7 1.0 0.582222 0.014586 0.327105 1.0000\n O O8 1.0 0.6536119999999999 0.04754 0.815022 1.0000\n O O9 1.0 0.12604 0.19516 0.384445 1.0000\n O O10 1.0 0.697748 0.225151 0.587157 1.0000\n O O11 1.0 0.697748 0.274849 0.087157 1.0000\n O O12 1.0 0.12604 0.30484 0.884445 1.0000\n O O13 1.0 0.6536119999999999 0.45246 0.315022 1.0000\n O O14 1.0 0.582222 0.485414 0.8271050000000001 1.0000\n O O15 1.0 0.082222 0.514586 0.172895 1.0000\n O O16 1.0 0.153612 0.54754 0.684978 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Si4O16Pr\n_chemical_formula_sum \"Li4 Fe4 Si4 O16 Pr1\"\n_cell_length_a 5.136106\n_cell_length_b 6.43709\n_cell_length_c 10.844521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.262578 0.486308 0.332654 1.0000\n Li Li2 1.0 0.7625779999999998 0.513692 0.667346 1.0000\n Li Li3 1.0 0.7625779999999998 0.9863079999999999 0.167346 1.0000\n Li Li4 1.0 0.262578 0.013692 0.832654 1.0000\n Fe Fe1 1.0 0.261924 0.776495 0.585493 1.0000\n Fe Fe2 1.0 0.261924 0.7235050000000001 0.085493 1.0000\n Fe Fe3 1.0 0.761924 0.223505 0.41450700000000007 1.0000\n Fe Fe4 1.0 0.761924 0.276495 0.914507 1.0000\n Si Si1 1.0 0.262873 0.517116 0.827196 1.0000\n Si Si2 1.0 0.262873 0.982884 0.327196 1.0000\n Si Si3 1.0 0.762873 0.017116 0.672804 1.0000\n Si Si4 1.0 0.762873 0.482884 0.172804 1.0000\n O O1 1.0 0.6260399999999999 0.69516 0.11555499999999999 1.0000\n O O2 1.0 0.197748 0.7251509999999999 0.912843 1.0000\n O O3 1.0 0.197748 0.774849 0.412843 1.0000\n O O4 1.0 0.6260399999999999 0.8048400000000001 0.615555 1.0000\n O O5 1.0 0.153612 0.95246 0.184978 1.0000\n O O6 1.0 0.082222 0.985414 0.672895 1.0000\n O O7 1.0 0.582222 0.014586 0.327105 1.0000\n O O8 1.0 0.6536119999999999 0.04754 0.815022 1.0000\n O O9 1.0 0.12604 0.19516 0.384445 1.0000\n O O10 1.0 0.697748 0.225151 0.587157 1.0000\n O O11 1.0 0.697748 0.274849 0.087157 1.0000\n O O12 1.0 0.12604 0.30484 0.884445 1.0000\n O O13 1.0 0.6536119999999999 0.45246 0.315022 1.0000\n O O14 1.0 0.582222 0.485414 0.8271050000000001 1.0000\n O O15 1.0 0.082222 0.514586 0.172895 1.0000\n O O16 1.0 0.153612 0.54754 0.684978 1.0000\n Pr Pr1 1.0 0.637749918 0.07914197099999999 0.354112218 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6667dd2c-2d45-429a-ae49-ddc989afd453", "mp_id": "mp-2228376", "action_prompt": "Insert a Th atom in the line between atoms at indices 1 and 13, and the inserted atom must be 1.57 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMnSb4O12\n_chemical_formula_sum \"Mg1 Mn1 Sb4 O12\"\n_cell_length_a 5.44583467\n_cell_length_b 10.97987656\n_cell_length_c 9.63359379\n_cell_angle_alpha 28.784662000000015\n_cell_angle_beta 52.83049563000001\n_cell_angle_gamma 57.96461746000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.781223 0.503907 0.767753 1.0000\n Mn Mn1 1.0 0.2663680000000001 0.9942729999999999 0.259628 1.0000\n Sb Sb1 1.0 0.010868999999999726 0.998019 0.980214 1.0000\n Sb Sb2 1.0 0.9715970000000002 0.503467 0.0038809999999999995 1.0000\n Sb Sb3 1.0 0.46662999999999993 0.999401 0.506482 1.0000\n Sb Sb4 1.0 0.512252000000001 0.501239 0.475704 1.0000\n O O1 1.0 0.36240200000000006 0.306183 0.109747 1.0000\n O O2 1.0 0.2469989999999999 0.128544 0.611255 1.0000\n O O3 1.0 0.1223159999999999 0.303658 0.754271 1.0000\n O O4 1.0 0.8503670000000001 0.20672899999999997 0.211058 1.0000\n O O5 1.0 0.359939 0.8234890000000001 0.126323 1.0000\n O O6 1.0 0.7425880000000009 0.36903099999999994 0.370266 1.0000\n O O7 1.0 0.20200300000000018 0.604035 0.640476 1.0000\n O O8 1.0 0.6320800000000001 0.20057699999999998 0.851813 1.0000\n O O9 1.0 0.11127000000000004 0.8372710000000001 0.691134 1.0000\n O O10 1.0 0.8639759999999997 0.681664 0.259233 1.0000\n O O11 1.0 0.7104540000000001 0.881181 0.362452 1.0000\n O O12 1.0 0.619779 0.669237 0.855387 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMnSb4O12Th\n_chemical_formula_sum \"Mg1 Mn1 Sb4 O12 Th1\"\n_cell_length_a 5.44583467\n_cell_length_b 10.97987656\n_cell_length_c 9.63359379\n_cell_angle_alpha 28.784662000000015\n_cell_angle_beta 52.83049563000001\n_cell_angle_gamma 57.96461746000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.781223 0.503907 0.767753 1.0000\n Mn Mn1 1.0 0.2663680000000001 0.9942729999999999 0.259628 1.0000\n Sb Sb1 1.0 0.010868999999999726 0.998019 0.980214 1.0000\n Sb Sb2 1.0 0.9715970000000002 0.503467 0.0038809999999999995 1.0000\n Sb Sb3 1.0 0.46662999999999993 0.999401 0.506482 1.0000\n Sb Sb4 1.0 0.512252000000001 0.501239 0.475704 1.0000\n O O1 1.0 0.36240200000000006 0.306183 0.109747 1.0000\n O O2 1.0 0.2469989999999999 0.128544 0.611255 1.0000\n O O3 1.0 0.1223159999999999 0.303658 0.754271 1.0000\n O O4 1.0 0.8503670000000001 0.20672899999999997 0.211058 1.0000\n O O5 1.0 0.359939 0.8234890000000001 0.126323 1.0000\n O O6 1.0 0.7425880000000009 0.36903099999999994 0.370266 1.0000\n O O7 1.0 0.20200300000000018 0.604035 0.640476 1.0000\n O O8 1.0 0.6320800000000001 0.20057699999999998 0.851813 1.0000\n O O9 1.0 0.11127000000000004 0.8372710000000001 0.691134 1.0000\n O O10 1.0 0.8639759999999997 0.681664 0.259233 1.0000\n O O11 1.0 0.7104540000000001 0.881181 0.362452 1.0000\n O O12 1.0 0.619779 0.669237 0.855387 1.0000\n Th Th1 1.0 0.3925386400000001 0.7204478799999999 0.46393182499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "838f9181-8de0-4cda-9468-797b0c16c07c", "mp_id": "mp-1105068", "action_prompt": "Insert a Mn atom in the line between atoms at indices 2 and 12, and the inserted atom must be 1.55 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O7Mn\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7 Mn1\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.33587963400000015 0.317319298 0.654944018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c727c85-a928-438a-8207-0ae3371b4b42", "mp_id": "mp-705430", "action_prompt": "Insert a Sm atom in the line between atoms at indices 39 and 51, and the inserted atom must be 2.73 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn24O48\n_chemical_formula_sum \"Mn24 O48\"\n_cell_length_a 5.84821856\n_cell_length_b 5.84821856\n_cell_length_c 28.638432\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.009427999999999978 0.504714 0.083092 1.0000\n Mn Mn2 1.0 0.49528599999999995 0.504714 0.083092 1.0000\n Mn Mn3 1.0 0.49528599999999995 0.9905720000000001 0.083092 1.0000\n Mn Mn4 1.0 0.340942 0.17047100000000004 0.249314 1.0000\n Mn Mn5 1.0 0.8295289999999998 0.17047100000000004 0.249314 1.0000\n Mn Mn6 1.0 0.8295289999999998 0.659058 0.249314 1.0000\n Mn Mn7 1.0 0.667008 0.8335040000000001 0.416362 1.0000\n Mn Mn8 1.0 0.0 0.0 0.14205099999999993 1.0000\n Mn Mn9 1.0 0.0 0.0 0.3323449999999999 1.0000\n Mn Mn10 1.0 0.16649599999999998 0.8335040000000001 0.416362 1.0000\n Mn Mn11 1.0 0.0001959999999999979 0.500098 0.583222 1.0000\n Mn Mn12 1.0 0.16649600000000003 0.33299200000000007 0.416362 1.0000\n Mn Mn13 1.0 0.499902 0.500098 0.583222 1.0000\n Mn Mn14 1.0 0.333333 0.666667 0.4997289999999998 1.0000\n Mn Mn15 1.0 0.33348399999999995 0.166742 0.7499259999999998 1.0000\n Mn Mn16 1.0 0.49990200000000007 0.9998040000000001 0.583222 1.0000\n Mn Mn17 1.0 0.666667 0.333333 0.666478 1.0000\n Mn Mn18 1.0 0.8332579999999999 0.166742 0.7499259999999998 1.0000\n Mn Mn19 1.0 0.8332579999999999 0.666516 0.7499259999999998 1.0000\n Mn Mn20 1.0 0.666185 0.833092 0.916703 1.0000\n Mn Mn21 1.0 0.166908 0.833092 0.916703 1.0000\n Mn Mn22 1.0 0.0 0.0 0.833235 1.0000\n Mn Mn23 1.0 0.166908 0.333815 0.916703 1.0000\n Mn Mn24 1.0 0.666667 0.333333 0.9778999999999999 1.0000\n O O1 1.0 0.18028899999999998 0.360577 0.049472 1.0000\n O O2 1.0 0.18028900000000006 0.8197110000000001 0.049472 1.0000\n O O3 1.0 0.333333 0.666667 0.11871499999999999 1.0000\n O O4 1.0 0.6394230000000001 0.8197110000000001 0.049472 1.0000\n O O5 1.0 0.356178 0.178089 0.12033299999999998 1.0000\n O O6 1.0 0.510292 0.020585000000000003 0.2163269999999999 1.0000\n O O7 1.0 0.666667 0.333333 0.04861599999999998 1.0000\n O O8 1.0 0.510292 0.48970800000000003 0.2163269999999999 1.0000\n O O9 1.0 0.666667 0.333333 0.284515 1.0000\n O O10 1.0 0.8219109999999998 0.178089 0.12033299999999998 1.0000\n O O11 1.0 0.979415 0.48970800000000003 0.2163269999999999 1.0000\n O O12 1.0 0.8219109999999998 0.643822 0.12033299999999998 1.0000\n O O13 1.0 0.853828 0.7076570000000002 0.37734999999999996 1.0000\n O O14 1.0 0.710124 0.855062 0.288322 1.0000\n O O15 1.0 0.0 0.0 0.45046299999999984 1.0000\n O O16 1.0 0.0 0.0 0.21257899999999993 1.0000\n O O17 1.0 0.853828 0.146172 0.37734999999999996 1.0000\n O O18 1.0 0.144938 0.855062 0.288322 1.0000\n O O19 1.0 0.292343 0.146172 0.37734999999999996 1.0000\n O O20 1.0 0.144938 0.2898760000000001 0.288322 1.0000\n O O21 1.0 0.041365 0.520682 0.45569499999999985 1.0000\n O O22 1.0 0.18712400000000004 0.374248 0.544242 1.0000\n O O23 1.0 0.333333 0.666667 0.38241499999999984 1.0000\n O O24 1.0 0.333333 0.666667 0.6172919999999996 1.0000\n O O25 1.0 0.18712399999999998 0.8128760000000002 0.544242 1.0000\n O O26 1.0 0.47931799999999997 0.520682 0.45569499999999985 1.0000\n O O27 1.0 0.6257519999999999 0.8128760000000002 0.544242 1.0000\n O O28 1.0 0.47931799999999997 0.958635 0.45569499999999985 1.0000\n O O29 1.0 0.374606 0.187303 0.6224749999999997 1.0000\n O O30 1.0 0.520469 0.040938 0.710937 1.0000\n O O31 1.0 0.666667 0.333333 0.5492479999999998 1.0000\n O O32 1.0 0.8126969999999999 0.187303 0.6224749999999997 1.0000\n O O33 1.0 0.520469 0.47953100000000004 0.710937 1.0000\n O O34 1.0 0.666667 0.333333 0.78399 1.0000\n O O35 1.0 0.8126969999999999 0.625394 0.6224749999999997 1.0000\n O O36 1.0 0.959062 0.47953100000000004 0.710937 1.0000\n O O37 1.0 0.854012 0.708024 0.8776119999999997 1.0000\n O O38 1.0 0.7079140000000002 0.8539570000000001 0.789175 1.0000\n O O39 1.0 0.0 0.0 0.9512439999999996 1.0000\n O O40 1.0 0.0 0.0 0.7159489999999997 1.0000\n O O41 1.0 0.1460430000000001 0.8539570000000001 0.789175 1.0000\n O O42 1.0 0.854012 0.145988 0.8776119999999997 1.0000\n O O43 1.0 0.146043 0.292086 0.789175 1.0000\n O O44 1.0 0.291976 0.145988 0.8776119999999997 1.0000\n O O45 1.0 0.022543999999999974 0.511272 0.952258 1.0000\n O O46 1.0 0.488728 0.511272 0.952258 1.0000\n O O47 1.0 0.333333 0.666667 0.8831199999999997 1.0000\n O O48 1.0 0.48872800000000005 0.9774560000000002 0.952258 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn24O48Sm\n_chemical_formula_sum \"Mn24 O48 Sm1\"\n_cell_length_a 5.84821856\n_cell_length_b 5.84821856\n_cell_length_c 28.638432\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.009427999999999978 0.504714 0.083092 1.0000\n Mn Mn2 1.0 0.49528599999999995 0.504714 0.083092 1.0000\n Mn Mn3 1.0 0.49528599999999995 0.9905720000000001 0.083092 1.0000\n Mn Mn4 1.0 0.340942 0.17047100000000004 0.249314 1.0000\n Mn Mn5 1.0 0.8295289999999998 0.17047100000000004 0.249314 1.0000\n Mn Mn6 1.0 0.8295289999999998 0.659058 0.249314 1.0000\n Mn Mn7 1.0 0.667008 0.8335040000000001 0.416362 1.0000\n Mn Mn8 1.0 0.0 0.0 0.14205099999999993 1.0000\n Mn Mn9 1.0 0.0 0.0 0.3323449999999999 1.0000\n Mn Mn10 1.0 0.16649599999999998 0.8335040000000001 0.416362 1.0000\n Mn Mn11 1.0 0.0001959999999999979 0.500098 0.583222 1.0000\n Mn Mn12 1.0 0.16649600000000003 0.33299200000000007 0.416362 1.0000\n Mn Mn13 1.0 0.499902 0.500098 0.583222 1.0000\n Mn Mn14 1.0 0.333333 0.666667 0.4997289999999998 1.0000\n Mn Mn15 1.0 0.33348399999999995 0.166742 0.7499259999999998 1.0000\n Mn Mn16 1.0 0.49990200000000007 0.9998040000000001 0.583222 1.0000\n Mn Mn17 1.0 0.666667 0.333333 0.666478 1.0000\n Mn Mn18 1.0 0.8332579999999999 0.166742 0.7499259999999998 1.0000\n Mn Mn19 1.0 0.8332579999999999 0.666516 0.7499259999999998 1.0000\n Mn Mn20 1.0 0.666185 0.833092 0.916703 1.0000\n Mn Mn21 1.0 0.166908 0.833092 0.916703 1.0000\n Mn Mn22 1.0 0.0 0.0 0.833235 1.0000\n Mn Mn23 1.0 0.166908 0.333815 0.916703 1.0000\n Mn Mn24 1.0 0.666667 0.333333 0.9778999999999999 1.0000\n O O1 1.0 0.18028899999999998 0.360577 0.049472 1.0000\n O O2 1.0 0.18028900000000006 0.8197110000000001 0.049472 1.0000\n O O3 1.0 0.333333 0.666667 0.11871499999999999 1.0000\n O O4 1.0 0.6394230000000001 0.8197110000000001 0.049472 1.0000\n O O5 1.0 0.356178 0.178089 0.12033299999999998 1.0000\n O O6 1.0 0.510292 0.020585000000000003 0.2163269999999999 1.0000\n O O7 1.0 0.666667 0.333333 0.04861599999999998 1.0000\n O O8 1.0 0.510292 0.48970800000000003 0.2163269999999999 1.0000\n O O9 1.0 0.666667 0.333333 0.284515 1.0000\n O O10 1.0 0.8219109999999998 0.178089 0.12033299999999998 1.0000\n O O11 1.0 0.979415 0.48970800000000003 0.2163269999999999 1.0000\n O O12 1.0 0.8219109999999998 0.643822 0.12033299999999998 1.0000\n O O13 1.0 0.853828 0.7076570000000002 0.37734999999999996 1.0000\n O O14 1.0 0.710124 0.855062 0.288322 1.0000\n O O15 1.0 0.0 0.0 0.45046299999999984 1.0000\n O O16 1.0 0.0 0.0 0.21257899999999993 1.0000\n O O17 1.0 0.853828 0.146172 0.37734999999999996 1.0000\n O O18 1.0 0.144938 0.855062 0.288322 1.0000\n O O19 1.0 0.292343 0.146172 0.37734999999999996 1.0000\n O O20 1.0 0.144938 0.2898760000000001 0.288322 1.0000\n O O21 1.0 0.041365 0.520682 0.45569499999999985 1.0000\n O O22 1.0 0.18712400000000004 0.374248 0.544242 1.0000\n O O23 1.0 0.333333 0.666667 0.38241499999999984 1.0000\n O O24 1.0 0.333333 0.666667 0.6172919999999996 1.0000\n O O25 1.0 0.18712399999999998 0.8128760000000002 0.544242 1.0000\n O O26 1.0 0.47931799999999997 0.520682 0.45569499999999985 1.0000\n O O27 1.0 0.6257519999999999 0.8128760000000002 0.544242 1.0000\n O O28 1.0 0.47931799999999997 0.958635 0.45569499999999985 1.0000\n O O29 1.0 0.374606 0.187303 0.6224749999999997 1.0000\n O O30 1.0 0.520469 0.040938 0.710937 1.0000\n O O31 1.0 0.666667 0.333333 0.5492479999999998 1.0000\n O O32 1.0 0.8126969999999999 0.187303 0.6224749999999997 1.0000\n O O33 1.0 0.520469 0.47953100000000004 0.710937 1.0000\n O O34 1.0 0.666667 0.333333 0.78399 1.0000\n O O35 1.0 0.8126969999999999 0.625394 0.6224749999999997 1.0000\n O O36 1.0 0.959062 0.47953100000000004 0.710937 1.0000\n O O37 1.0 0.854012 0.708024 0.8776119999999997 1.0000\n O O38 1.0 0.7079140000000002 0.8539570000000001 0.789175 1.0000\n O O39 1.0 0.0 0.0 0.9512439999999996 1.0000\n O O40 1.0 0.0 0.0 0.7159489999999997 1.0000\n O O41 1.0 0.1460430000000001 0.8539570000000001 0.789175 1.0000\n O O42 1.0 0.854012 0.145988 0.8776119999999997 1.0000\n O O43 1.0 0.146043 0.292086 0.789175 1.0000\n O O44 1.0 0.291976 0.145988 0.8776119999999997 1.0000\n O O45 1.0 0.022543999999999974 0.511272 0.952258 1.0000\n O O46 1.0 0.488728 0.511272 0.952258 1.0000\n O O47 1.0 0.333333 0.666667 0.8831199999999997 1.0000\n O O48 1.0 0.48872800000000005 0.9774560000000002 0.952258 1.0000\n Sm Sm1 1.0 0.154340396 0.30868047 0.2908623519999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "730d36a0-e8eb-4423-998d-e7794720724e", "mp_id": "mp-1097054", "action_prompt": "Insert a H atom in the line between atoms at indices 13 and 19, and the inserted atom must be 1.17 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ce8Fe4O24\n_chemical_formula_sum \"K4 Ce8 Fe4 O24\"\n_cell_length_a 5.994042\n_cell_length_b 8.445889\n_cell_length_c 11.558087\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999994 0.01923200000000001 0.370946 1.0000\n K K2 1.0 0.24999999999999994 0.48076800000000003 0.8709459999999999 1.0000\n K K3 1.0 0.75 0.9807680000000001 0.629054 1.0000\n K K4 1.0 0.75 0.519232 0.129054 1.0000\n Ce Ce1 1.0 0.24999999999999994 0.28544300000000017 0.14054 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.214557 0.64054 1.0000\n Ce Ce3 1.0 0.75 0.714557 0.8594600000000001 1.0000\n Ce Ce4 1.0 0.75 0.785443 0.35946 1.0000\n Ce Ce5 1.0 0.24999999999999994 0.996299 0.8822829999999999 1.0000\n Ce Ce6 1.0 0.24999999999999994 0.503701 0.382283 1.0000\n Ce Ce7 1.0 0.75 0.0037010000000000003 0.117717 1.0000\n Ce Ce8 1.0 0.75 0.496299 0.617717 1.0000\n Fe Fe1 1.0 0.24999999999999994 0.7640750000000001 0.106162 1.0000\n Fe Fe2 1.0 0.24999999999999994 0.735925 0.606162 1.0000\n Fe Fe3 1.0 0.75 0.235925 0.893838 1.0000\n Fe Fe4 1.0 0.75 0.26407500000000017 0.39383799999999997 1.0000\n O O1 1.0 0.966768 0.26320600000000016 0.030826 1.0000\n O O2 1.0 0.5332319999999999 0.236794 0.530826 1.0000\n O O3 1.0 0.46676799999999996 0.7367940000000001 0.9691740000000001 1.0000\n O O4 1.0 0.033232 0.763206 0.469174 1.0000\n O O5 1.0 0.033232 0.7367940000000001 0.9691740000000001 1.0000\n O O6 1.0 0.46676799999999996 0.763206 0.469174 1.0000\n O O7 1.0 0.5332319999999999 0.26320600000000016 0.030826 1.0000\n O O8 1.0 0.966768 0.236794 0.530826 1.0000\n O O9 1.0 0.24999999999999994 0.008971 0.068716 1.0000\n O O10 1.0 0.24999999999999994 0.49102899999999994 0.568716 1.0000\n O O11 1.0 0.75 0.9910289999999999 0.931284 1.0000\n O O12 1.0 0.75 0.508971 0.431284 1.0000\n O O13 1.0 0.023849 0.174921 0.79847 1.0000\n O O14 1.0 0.476151 0.325079 0.29847 1.0000\n O O15 1.0 0.5238489999999999 0.825079 0.20153 1.0000\n O O16 1.0 0.9761509999999999 0.674921 0.70153 1.0000\n O O17 1.0 0.9761509999999999 0.825079 0.20153 1.0000\n O O18 1.0 0.5238489999999999 0.674921 0.70153 1.0000\n O O19 1.0 0.476151 0.174921 0.79847 1.0000\n O O20 1.0 0.023849 0.325079 0.29847 1.0000\n O O21 1.0 0.24999999999999994 0.9484110000000001 0.677154 1.0000\n O O22 1.0 0.24999999999999994 0.551589 0.177154 1.0000\n O O23 1.0 0.75 0.051589 0.322846 1.0000\n O O24 1.0 0.75 0.448411 0.822846 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ce8Fe4O24H\n_chemical_formula_sum \"K4 Ce8 Fe4 O24 H1\"\n_cell_length_a 5.994042\n_cell_length_b 8.445889\n_cell_length_c 11.558087\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999994 0.01923200000000001 0.370946 1.0000\n K K2 1.0 0.24999999999999994 0.48076800000000003 0.8709459999999999 1.0000\n K K3 1.0 0.75 0.9807680000000001 0.629054 1.0000\n K K4 1.0 0.75 0.519232 0.129054 1.0000\n Ce Ce1 1.0 0.24999999999999994 0.28544300000000017 0.14054 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.214557 0.64054 1.0000\n Ce Ce3 1.0 0.75 0.714557 0.8594600000000001 1.0000\n Ce Ce4 1.0 0.75 0.785443 0.35946 1.0000\n Ce Ce5 1.0 0.24999999999999994 0.996299 0.8822829999999999 1.0000\n Ce Ce6 1.0 0.24999999999999994 0.503701 0.382283 1.0000\n Ce Ce7 1.0 0.75 0.0037010000000000003 0.117717 1.0000\n Ce Ce8 1.0 0.75 0.496299 0.617717 1.0000\n Fe Fe1 1.0 0.24999999999999994 0.7640750000000001 0.106162 1.0000\n Fe Fe2 1.0 0.24999999999999994 0.735925 0.606162 1.0000\n Fe Fe3 1.0 0.75 0.235925 0.893838 1.0000\n Fe Fe4 1.0 0.75 0.26407500000000017 0.39383799999999997 1.0000\n O O1 1.0 0.966768 0.26320600000000016 0.030826 1.0000\n O O2 1.0 0.5332319999999999 0.236794 0.530826 1.0000\n O O3 1.0 0.46676799999999996 0.7367940000000001 0.9691740000000001 1.0000\n O O4 1.0 0.033232 0.763206 0.469174 1.0000\n O O5 1.0 0.033232 0.7367940000000001 0.9691740000000001 1.0000\n O O6 1.0 0.46676799999999996 0.763206 0.469174 1.0000\n O O7 1.0 0.5332319999999999 0.26320600000000016 0.030826 1.0000\n O O8 1.0 0.966768 0.236794 0.530826 1.0000\n O O9 1.0 0.24999999999999994 0.008971 0.068716 1.0000\n O O10 1.0 0.24999999999999994 0.49102899999999994 0.568716 1.0000\n O O11 1.0 0.75 0.9910289999999999 0.931284 1.0000\n O O12 1.0 0.75 0.508971 0.431284 1.0000\n O O13 1.0 0.023849 0.174921 0.79847 1.0000\n O O14 1.0 0.476151 0.325079 0.29847 1.0000\n O O15 1.0 0.5238489999999999 0.825079 0.20153 1.0000\n O O16 1.0 0.9761509999999999 0.674921 0.70153 1.0000\n O O17 1.0 0.9761509999999999 0.825079 0.20153 1.0000\n O O18 1.0 0.5238489999999999 0.674921 0.70153 1.0000\n O O19 1.0 0.476151 0.174921 0.79847 1.0000\n O O20 1.0 0.023849 0.325079 0.29847 1.0000\n O O21 1.0 0.24999999999999994 0.9484110000000001 0.677154 1.0000\n O O22 1.0 0.24999999999999994 0.551589 0.177154 1.0000\n O O23 1.0 0.75 0.051589 0.322846 1.0000\n O O24 1.0 0.75 0.448411 0.822846 1.0000\n H H1 1.0 0.126659008 0.751447889 0.528215828 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc840850-04a8-423a-b527-89ddf09fb996", "mp_id": "mp-1233358", "action_prompt": "Insert a Rb atom in the line between atoms at indices 11 and 6, and the inserted atom must be 1.21 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaV6O11F\n_chemical_formula_sum \"Ca1 V6 O11 F1\"\n_cell_length_a 4.61079484\n_cell_length_b 4.734470019999999\n_cell_length_c 10.72654479\n_cell_angle_alpha 90.32530835\n_cell_angle_beta 79.88642504\n_cell_angle_gamma 87.87571552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.15759600000000007 0.44725000000000004 0.806284 1.0000\n V V1 1.0 0.08975100000000004 0.935716 0.061799 1.0000\n V V2 1.0 0.970906 0.915252 0.326912 1.0000\n V V3 1.0 0.916224 0.002349000000000002 0.602306 1.0000\n V V4 1.0 0.5377610000000002 0.43451 0.172019 1.0000\n V V5 1.0 0.646211 0.9240070000000001 0.8997140000000001 1.0000\n V V6 1.0 0.398358 0.407307 0.449355 1.0000\n O O1 1.0 0.218673 0.701684 0.178865 1.0000\n O O2 1.0 0.13536200000000004 0.729132 0.47247199999999995 1.0000\n O O3 1.0 0.1941120000000001 0.923461 0.885375 1.0000\n O O4 1.0 0.429584 0.193511 0.042562 1.0000\n O O5 1.0 0.28718800000000005 0.220076 0.315235 1.0000\n O O6 1.0 0.21281600000000003 0.262411 0.6099 1.0000\n O O7 1.0 0.77415 0.66322 0.024850000000000004 1.0000\n O O8 1.0 0.666195 0.616627 0.310841 1.0000\n O O9 1.0 0.790967 0.758959 0.737786 1.0000\n O O10 1.0 0.854978 0.143097 0.177947 1.0000\n O O11 1.0 0.721406 0.145223 0.469135 1.0000\n F F1 1.0 0.6644300000000001 0.270649 0.792354 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaV6O11FRb\n_chemical_formula_sum \"Ca1 V6 O11 F1 Rb1\"\n_cell_length_a 4.61079484\n_cell_length_b 4.734470019999999\n_cell_length_c 10.72654479\n_cell_angle_alpha 90.32530835\n_cell_angle_beta 79.88642504\n_cell_angle_gamma 87.87571552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.15759600000000007 0.44725000000000004 0.806284 1.0000\n V V1 1.0 0.08975100000000004 0.935716 0.061799 1.0000\n V V2 1.0 0.970906 0.915252 0.326912 1.0000\n V V3 1.0 0.916224 0.002349000000000002 0.602306 1.0000\n V V4 1.0 0.5377610000000002 0.43451 0.172019 1.0000\n V V5 1.0 0.646211 0.9240070000000001 0.8997140000000001 1.0000\n V V6 1.0 0.398358 0.407307 0.449355 1.0000\n O O1 1.0 0.218673 0.701684 0.178865 1.0000\n O O2 1.0 0.13536200000000004 0.729132 0.47247199999999995 1.0000\n O O3 1.0 0.1941120000000001 0.923461 0.885375 1.0000\n O O4 1.0 0.429584 0.193511 0.042562 1.0000\n O O5 1.0 0.28718800000000005 0.220076 0.315235 1.0000\n O O6 1.0 0.21281600000000003 0.262411 0.6099 1.0000\n O O7 1.0 0.77415 0.66322 0.024850000000000004 1.0000\n O O8 1.0 0.666195 0.616627 0.310841 1.0000\n O O9 1.0 0.790967 0.758959 0.737786 1.0000\n O O10 1.0 0.854978 0.143097 0.177947 1.0000\n O O11 1.0 0.721406 0.145223 0.469135 1.0000\n F F1 1.0 0.6644300000000001 0.270649 0.792354 1.0000\n Rb Rb1 1.0 0.36022668999999996 0.343086767 0.4033518400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee2d26ff-da83-499e-995d-d44550d84415", "mp_id": "mp-760314", "action_prompt": "Insert a Te atom in the line between atoms at indices 19 and 15, and the inserted atom must be 1.92 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum \"V6 O5 F19\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O5F19Te\n_chemical_formula_sum \"V6 O5 F19 Te1\"\n_cell_length_a 5.357245\n_cell_length_b 5.49728866\n_cell_length_c 14.92364534\n_cell_angle_alpha 100.56613557999998\n_cell_angle_beta 89.65687162\n_cell_angle_gamma 92.05213902999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.03227399999999998 0.951136 0.995699 1.0000\n V V2 1.0 0.540019 0.801954 0.670274 1.0000\n V V3 1.0 0.949588 0.653851 0.338183 1.0000\n V V4 1.0 0.51514 0.486314 0.0017060000000000003 1.0000\n V V5 1.0 0.033083 0.291738 0.663592 1.0000\n V V6 1.0 0.44290399999999996 0.192528 0.327483 1.0000\n O O1 1.0 0.7695539999999998 0.6303749999999999 0.686041 1.0000\n O O2 1.0 0.719476 0.45357299999999995 0.351686 1.0000\n O O3 1.0 0.197425 0.7004419999999999 0.974713 1.0000\n O O4 1.0 0.21835 0.3766739999999999 0.309797 1.0000\n O O5 1.0 0.208681 0.05431099999999997 0.648218 1.0000\n F F1 1.0 0.793446 0.9439119999999998 0.359726 1.0000\n F F2 1.0 0.7147049999999999 0.805317 0.024374 1.0000\n F F3 1.0 0.288007 0.884254 0.312195 1.0000\n F F4 1.0 0.904699 0.979305 0.889127 1.0000\n F F5 1.0 0.563746 0.8123279999999999 0.552616 1.0000\n F F6 1.0 0.944121 0.6337220000000001 0.218612 1.0000\n F F7 1.0 0.405581 0.8767829999999999 0.780402 1.0000\n F F8 1.0 0.093845 0.7131819999999999 0.447092 1.0000\n F F9 1.0 0.40096699999999996 0.548787 0.114482 1.0000\n F F10 1.0 0.792899 0.322168 0.026902 1.0000\n F F11 1.0 0.283169 0.538787 0.638387 1.0000\n F F12 1.0 0.572313 0.46432 0.883863 1.0000\n F F13 1.0 0.90906 0.285237 0.553224 1.0000\n F F14 1.0 0.592393 0.107369 0.22045 1.0000\n F F15 1.0 0.070329 0.415842 0.781162 1.0000\n F F16 1.0 0.44005199999999994 0.21545099999999998 0.447163 1.0000\n F F17 1.0 0.077316 0.059057 0.113302 1.0000\n F F18 1.0 0.724811 0.121838 0.694595 1.0000\n F F19 1.0 0.302045 0.179441 0.97494 1.0000\n Te Te1 1.0 0.44914958399999994 0.626795136 0.24416966399999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "837b46db-060f-4ae7-9fd0-f98f22c9b4c5", "mp_id": "mp-606949", "action_prompt": "Insert a Ge atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.77 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural C12\n_chemical_formula_sum \"C12\"\n_cell_length_a 2.45625014\n_cell_length_b 2.4562497799999994\n_cell_length_c 29.4918787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99943415000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.16666512999999983 0.8333348699999998 0.9983717999999997 1.0000\n C C2 1.0 0.16666725 0.83333275 0.49837191 1.0000\n C C3 1.0 0.16626636 0.83373364 0.7327879499999996 1.0000\n C C4 1.0 0.1670719999999998 0.8329279999999999 0.23279033 1.0000\n C C5 1.0 0.50028649 0.49971351 0.61583799 1.0000\n C C6 1.0 0.83373364 0.16626636 0.2327879499999999 1.0000\n C C7 1.0 0.49971351 0.50028649 0.11583798999999996 1.0000\n C C8 1.0 0.16694620999999996 0.83305379 0.61584001 1.0000\n C C9 1.0 0.8329280000000001 0.167072 0.7327903299999997 1.0000\n C C10 1.0 0.8330537900000002 0.16694621 0.11584001 1.0000\n C C11 1.0 0.83333487 0.16666513 0.4983717999999998 1.0000\n C C12 1.0 0.83333275 0.16666725 0.99837191 1.0000\n", "output": "data_image0\n_chemical_formula_structural C12Ge\n_chemical_formula_sum \"C12 Ge1\"\n_cell_length_a 2.45625014\n_cell_length_b 2.4562497799999994\n_cell_length_c 29.4918787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99943415000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.16666512999999983 0.8333348699999998 0.9983717999999997 1.0000\n C C2 1.0 0.16666725 0.83333275 0.49837191 1.0000\n C C3 1.0 0.16626636 0.83373364 0.7327879499999996 1.0000\n C C4 1.0 0.1670719999999998 0.8329279999999999 0.23279033 1.0000\n C C5 1.0 0.50028649 0.49971351 0.61583799 1.0000\n C C6 1.0 0.83373364 0.16626636 0.2327879499999999 1.0000\n C C7 1.0 0.49971351 0.50028649 0.11583798999999996 1.0000\n C C8 1.0 0.16694620999999996 0.83305379 0.61584001 1.0000\n C C9 1.0 0.8329280000000001 0.167072 0.7327903299999997 1.0000\n C C10 1.0 0.8330537900000002 0.16694621 0.11584001 1.0000\n C C11 1.0 0.83333487 0.16666513 0.4983717999999998 1.0000\n C C12 1.0 0.83333275 0.16666725 0.99837191 1.0000\n Ge Ge1 1.0 0.21871006215999983 0.7812899378399998 0.9386965256399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e748f70-5903-499c-96ec-aaa375b4e2f6", "mp_id": "mp-759863", "action_prompt": "Insert a Fl atom in the line between atoms at indices 8 and 4, and the inserted atom must be 0.35 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4V2O6\n_chemical_formula_sum \"Na4 V2 O6\"\n_cell_length_a 5.40643848\n_cell_length_b 5.40643157\n_cell_length_c 5.690111259999999\n_cell_angle_alpha 81.39473125\n_cell_angle_beta 98.6053648\n_cell_angle_gamma 58.75010621\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.159272 0.15927100000000002 0.500003 1.0000\n Na Na2 1.0 0.8407310000000001 0.8407230000000001 0.500002 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999699999999997 0.500003 1.0000\n Na Na4 1.0 3.296079039250516e-17 9.99999999958493e-07 0.9999990000000001 1.0000\n V V1 1.0 0.661327 0.661327 0.0 1.0000\n V V2 1.0 0.338674 0.33867300000000006 1.0000000000000002e-06 1.0000\n O O1 1.0 0.3036560000000001 0.6963419999999999 0.796408 1.0000\n O O2 1.0 0.08870200000000002 0.541114 0.20066600000000004 1.0000\n O O3 1.0 0.45888800000000024 0.911299 0.20066 1.0000\n O O4 1.0 0.911293 0.458895 0.799333 1.0000\n O O5 1.0 0.541112 0.08870700000000001 0.799333 1.0000\n O O6 1.0 0.6963440000000002 0.30365100000000006 0.203594 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4V2O6Fl\n_chemical_formula_sum \"Na4 V2 O6 Fl1\"\n_cell_length_a 5.40643848\n_cell_length_b 5.40643157\n_cell_length_c 5.690111259999999\n_cell_angle_alpha 81.39473125\n_cell_angle_beta 98.6053648\n_cell_angle_gamma 58.75010621\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.159272 0.15927100000000002 0.500003 1.0000\n Na Na2 1.0 0.8407310000000001 0.8407230000000001 0.500002 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999699999999997 0.500003 1.0000\n Na Na4 1.0 3.296079039250516e-17 9.99999999958493e-07 0.9999990000000001 1.0000\n V V1 1.0 0.661327 0.661327 0.0 1.0000\n V V2 1.0 0.338674 0.33867300000000006 1.0000000000000002e-06 1.0000\n O O1 1.0 0.3036560000000001 0.6963419999999999 0.796408 1.0000\n O O2 1.0 0.08870200000000002 0.541114 0.20066600000000004 1.0000\n O O3 1.0 0.45888800000000024 0.911299 0.20066 1.0000\n O O4 1.0 0.911293 0.458895 0.799333 1.0000\n O O5 1.0 0.541112 0.08870700000000001 0.799333 1.0000\n O O6 1.0 0.6963440000000002 0.30365100000000006 0.203594 1.0000\n Fl Fl1 1.0 0.4965416540000002 0.8648042080000001 0.16333724000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5581cf84-3558-47f3-81c5-0a8951615ec1", "mp_id": "mp-850249", "action_prompt": "Insert a Mt atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.05 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8S10\n_chemical_formula_sum \"Fe8 S10\"\n_cell_length_a 7.85387303\n_cell_length_b 7.85835612\n_cell_length_c 10.20474771\n_cell_angle_alpha 89.26431358\n_cell_angle_beta 91.28775421000002\n_cell_angle_gamma 90.00550234999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.292097 0.096496 0.996272 1.0000\n Fe Fe2 1.0 0.594979 0.205013 0.995202 1.0000\n Fe Fe3 1.0 0.900885 0.293827 0.004511 1.0000\n Fe Fe4 1.0 0.204435 0.401952 0.005757 1.0000\n Fe Fe5 1.0 0.70781 0.903421 0.9963420000000001 1.0000\n Fe Fe6 1.0 0.404802 0.794549 0.994856 1.0000\n Fe Fe7 1.0 0.099235 0.7061 0.004245 1.0000\n Fe Fe8 1.0 0.795662 0.597753 0.00558 1.0000\n S S1 1.0 0.79002 0.110297 0.875404 1.0000\n S S2 1.0 0.108465 0.200971 0.124403 1.0000\n S S3 1.0 0.386069 0.297795 0.8768510000000002 1.0000\n S S4 1.0 0.704971 0.390469 0.122272 1.0000\n S S5 1.0 0.996479 0.501789 0.883934 1.0000\n S S6 1.0 0.203201 0.893574 0.8749820000000001 1.0000\n S S7 1.0 0.898737 0.794512 0.124174 1.0000\n S S8 1.0 0.607014 0.70622 0.876249 1.0000\n S S9 1.0 0.301871 0.605546 0.122291 1.0000\n S S10 1.0 0.503268 0.9977169999999996 0.116675 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8S10Mt\n_chemical_formula_sum \"Fe8 S10 Mt1\"\n_cell_length_a 7.85387303\n_cell_length_b 7.85835612\n_cell_length_c 10.20474771\n_cell_angle_alpha 89.26431358\n_cell_angle_beta 91.28775421000002\n_cell_angle_gamma 90.00550234999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.292097 0.096496 0.996272 1.0000\n Fe Fe2 1.0 0.594979 0.205013 0.995202 1.0000\n Fe Fe3 1.0 0.900885 0.293827 0.004511 1.0000\n Fe Fe4 1.0 0.204435 0.401952 0.005757 1.0000\n Fe Fe5 1.0 0.70781 0.903421 0.9963420000000001 1.0000\n Fe Fe6 1.0 0.404802 0.794549 0.994856 1.0000\n Fe Fe7 1.0 0.099235 0.7061 0.004245 1.0000\n Fe Fe8 1.0 0.795662 0.597753 0.00558 1.0000\n S S1 1.0 0.79002 0.110297 0.875404 1.0000\n S S2 1.0 0.108465 0.200971 0.124403 1.0000\n S S3 1.0 0.386069 0.297795 0.8768510000000002 1.0000\n S S4 1.0 0.704971 0.390469 0.122272 1.0000\n S S5 1.0 0.996479 0.501789 0.883934 1.0000\n S S6 1.0 0.203201 0.893574 0.8749820000000001 1.0000\n S S7 1.0 0.898737 0.794512 0.124174 1.0000\n S S8 1.0 0.607014 0.70622 0.876249 1.0000\n S S9 1.0 0.301871 0.605546 0.122291 1.0000\n S S10 1.0 0.503268 0.9977169999999996 0.116675 1.0000\n Mt Mt1 1.0 0.14310340000000002 0.5792702839999998 0.004875504 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5cf8a273-88e0-4b5e-9fab-7ccf93dc9035", "mp_id": "mp-864652", "action_prompt": "Insert a Nd atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.96 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd6Mn2Al2S14\n_chemical_formula_sum \"Nd6 Mn2 Al2 S14\"\n_cell_length_a 10.00314552\n_cell_length_b 10.00314552\n_cell_length_c 6.111433\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999682999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.146559 0.376721 0.241284 1.0000\n Nd Nd2 1.0 0.8534410000000001 0.623279 0.741284 1.0000\n Nd Nd3 1.0 0.623279 0.769838 0.241284 1.0000\n Nd Nd4 1.0 0.23016200000000012 0.853441 0.241284 1.0000\n Nd Nd5 1.0 0.7698380000000001 0.146559 0.741284 1.0000\n Nd Nd6 1.0 0.376721 0.23016199999999995 0.741284 1.0000\n Mn Mn1 1.0 0.0 0.0 0.02091 1.0000\n Mn Mn2 1.0 0.0 0.0 0.52091 1.0000\n Al Al1 1.0 0.333333 0.666667 0.662956 1.0000\n Al Al2 1.0 0.666667 0.333333 0.162956 1.0000\n S S1 1.0 0.333333 0.666667 0.028216 1.0000\n S S2 1.0 0.666667 0.333333 0.528216 1.0000\n S S3 1.0 0.09525700000000001 0.23944099999999996 0.794662 1.0000\n S S4 1.0 0.9047430000000001 0.760559 0.294662 1.0000\n S S5 1.0 0.7605590000000001 0.855816 0.794662 1.0000\n S S6 1.0 0.14418399999999987 0.9047429999999996 0.794662 1.0000\n S S7 1.0 0.8558160000000001 0.095257 0.294662 1.0000\n S S8 1.0 0.239441 0.144184 0.294662 1.0000\n S S9 1.0 0.423202 0.520851 0.514759 1.0000\n S S10 1.0 0.576798 0.479149 0.014759 1.0000\n S S11 1.0 0.47914900000000005 0.902351 0.514759 1.0000\n S S12 1.0 0.097649 0.576798 0.514759 1.0000\n S S13 1.0 0.902351 0.423202 0.014759 1.0000\n S S14 1.0 0.520851 0.09764899999999997 0.014759 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd6Mn2Al2S14Nd\n_chemical_formula_sum \"Nd7 Mn2 Al2 S14\"\n_cell_length_a 10.00314552\n_cell_length_b 10.00314552\n_cell_length_c 6.111433\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999682999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.146559 0.376721 0.241284 1.0000\n Nd Nd2 1.0 0.8534410000000001 0.623279 0.741284 1.0000\n Nd Nd3 1.0 0.623279 0.769838 0.241284 1.0000\n Nd Nd4 1.0 0.23016200000000012 0.853441 0.241284 1.0000\n Nd Nd5 1.0 0.7698380000000001 0.146559 0.741284 1.0000\n Nd Nd6 1.0 0.376721 0.23016199999999995 0.741284 1.0000\n Mn Mn1 1.0 0.0 0.0 0.02091 1.0000\n Mn Mn2 1.0 0.0 0.0 0.52091 1.0000\n Al Al1 1.0 0.333333 0.666667 0.662956 1.0000\n Al Al2 1.0 0.666667 0.333333 0.162956 1.0000\n S S1 1.0 0.333333 0.666667 0.028216 1.0000\n S S2 1.0 0.666667 0.333333 0.528216 1.0000\n S S3 1.0 0.09525700000000001 0.23944099999999996 0.794662 1.0000\n S S4 1.0 0.9047430000000001 0.760559 0.294662 1.0000\n S S5 1.0 0.7605590000000001 0.855816 0.794662 1.0000\n S S6 1.0 0.14418399999999987 0.9047429999999996 0.794662 1.0000\n S S7 1.0 0.8558160000000001 0.095257 0.294662 1.0000\n S S8 1.0 0.239441 0.144184 0.294662 1.0000\n S S9 1.0 0.423202 0.520851 0.514759 1.0000\n S S10 1.0 0.576798 0.479149 0.014759 1.0000\n S S11 1.0 0.47914900000000005 0.902351 0.514759 1.0000\n S S12 1.0 0.097649 0.576798 0.514759 1.0000\n S S13 1.0 0.902351 0.423202 0.014759 1.0000\n S S14 1.0 0.520851 0.09764899999999997 0.014759 1.0000\n Nd Nd7 1.0 0.20274021600000006 0.69707684 0.241284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51f05878-a0e3-45fb-a8b6-9ff35686a728", "mp_id": "mp-1194542", "action_prompt": "Insert a Xe atom in the line between atoms at indices 11 and 1, and the inserted atom must be 3.98 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Al32Co8\n_chemical_formula_sum \"Ce4 Al32 Co8\"\n_cell_length_a 3.98553243\n_cell_length_b 12.34172752\n_cell_length_c 14.25046222\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.84108109 0.18153116 1.0000\n Ce Ce2 1.0 0.0 0.15891891 0.81846884 1.0000\n Ce Ce3 1.0 0.0 0.34108109 0.31846884 1.0000\n Ce Ce4 1.0 0.0 0.65891891 0.68153116 1.0000\n Al Al1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Al Al4 1.0 0.0 0.0 0.0 1.0000\n Al Al5 1.0 0.5 0.6587283499999999 0.12055193999999997 1.0000\n Al Al6 1.0 0.5 0.34127165 0.87944806 1.0000\n Al Al7 1.0 0.5 0.15872835 0.37944806 1.0000\n Al Al8 1.0 0.5 0.84127165 0.62055194 1.0000\n Al Al9 1.0 0.5 0.9530626299999999 0.3214463699999998 1.0000\n Al Al10 1.0 0.5 0.04693737 0.6785536299999998 1.0000\n Al Al11 1.0 0.5 0.45306263 0.17855363 1.0000\n Al Al12 1.0 0.5 0.54693737 0.82144637 1.0000\n Al Al13 1.0 0.5 0.73562852 0.32783726 1.0000\n Al Al14 1.0 0.5 0.26437148 0.67216274 1.0000\n Al Al15 1.0 0.5 0.23562852 0.17216274 1.0000\n Al Al16 1.0 0.5 0.76437148 0.82783726 1.0000\n Al Al17 1.0 0.5 0.83168357 0.00808812 1.0000\n Al Al18 1.0 0.5 0.16831643 0.99191188 1.0000\n Al Al19 1.0 0.5 0.3316835699999999 0.49191188 1.0000\n Al Al20 1.0 0.5 0.66831643 0.50808812 1.0000\n Al Al21 1.0 0.5 0.52599238 0.36856822999999994 1.0000\n Al Al22 1.0 0.5 0.47400762 0.6314317699999997 1.0000\n Al Al23 1.0 0.5 0.025992379999999995 0.13143177 1.0000\n Al Al24 1.0 0.5 0.97400762 0.86856823 1.0000\n Al Al25 1.0 0.0 0.8408804 0.45555068 1.0000\n Al Al26 1.0 0.0 0.1591196 0.54444932 1.0000\n Al Al27 1.0 0.0 0.3408804 0.04444932 1.0000\n Al Al28 1.0 0.0 0.6591196 0.9555506799999998 1.0000\n Al Al29 1.0 0.0 0.59496755 0.2475727299999999 1.0000\n Al Al30 1.0 0.0 0.40503245 0.7524272699999996 1.0000\n Al Al31 1.0 0.0 0.09496754999999997 0.25242727 1.0000\n Al Al32 1.0 0.0 0.9050324499999999 0.74757273 1.0000\n Co Co1 1.0 0.0 0.65165206 0.40330921999999997 1.0000\n Co Co2 1.0 0.0 0.34834794 0.5966907799999996 1.0000\n Co Co3 1.0 0.0 0.15165206 0.09669078 1.0000\n Co Co4 1.0 0.0 0.8483479399999999 0.90330922 1.0000\n Co Co5 1.0 0.0 0.53516318 0.09483034 1.0000\n Co Co6 1.0 0.0 0.46483682 0.9051696599999998 1.0000\n Co Co7 1.0 0.0 0.03516318 0.40516966 1.0000\n Co Co8 1.0 0.0 0.96483682 0.59483034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Al32Co8Xe\n_chemical_formula_sum \"Ce4 Al32 Co8 Xe1\"\n_cell_length_a 3.98553243\n_cell_length_b 12.34172752\n_cell_length_c 14.25046222\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.84108109 0.18153116 1.0000\n Ce Ce2 1.0 0.0 0.15891891 0.81846884 1.0000\n Ce Ce3 1.0 0.0 0.34108109 0.31846884 1.0000\n Ce Ce4 1.0 0.0 0.65891891 0.68153116 1.0000\n Al Al1 1.0 0.5 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Al Al4 1.0 0.0 0.0 0.0 1.0000\n Al Al5 1.0 0.5 0.6587283499999999 0.12055193999999997 1.0000\n Al Al6 1.0 0.5 0.34127165 0.87944806 1.0000\n Al Al7 1.0 0.5 0.15872835 0.37944806 1.0000\n Al Al8 1.0 0.5 0.84127165 0.62055194 1.0000\n Al Al9 1.0 0.5 0.9530626299999999 0.3214463699999998 1.0000\n Al Al10 1.0 0.5 0.04693737 0.6785536299999998 1.0000\n Al Al11 1.0 0.5 0.45306263 0.17855363 1.0000\n Al Al12 1.0 0.5 0.54693737 0.82144637 1.0000\n Al Al13 1.0 0.5 0.73562852 0.32783726 1.0000\n Al Al14 1.0 0.5 0.26437148 0.67216274 1.0000\n Al Al15 1.0 0.5 0.23562852 0.17216274 1.0000\n Al Al16 1.0 0.5 0.76437148 0.82783726 1.0000\n Al Al17 1.0 0.5 0.83168357 0.00808812 1.0000\n Al Al18 1.0 0.5 0.16831643 0.99191188 1.0000\n Al Al19 1.0 0.5 0.3316835699999999 0.49191188 1.0000\n Al Al20 1.0 0.5 0.66831643 0.50808812 1.0000\n Al Al21 1.0 0.5 0.52599238 0.36856822999999994 1.0000\n Al Al22 1.0 0.5 0.47400762 0.6314317699999997 1.0000\n Al Al23 1.0 0.5 0.025992379999999995 0.13143177 1.0000\n Al Al24 1.0 0.5 0.97400762 0.86856823 1.0000\n Al Al25 1.0 0.0 0.8408804 0.45555068 1.0000\n Al Al26 1.0 0.0 0.1591196 0.54444932 1.0000\n Al Al27 1.0 0.0 0.3408804 0.04444932 1.0000\n Al Al28 1.0 0.0 0.6591196 0.9555506799999998 1.0000\n Al Al29 1.0 0.0 0.59496755 0.2475727299999999 1.0000\n Al Al30 1.0 0.0 0.40503245 0.7524272699999996 1.0000\n Al Al31 1.0 0.0 0.09496754999999997 0.25242727 1.0000\n Al Al32 1.0 0.0 0.9050324499999999 0.74757273 1.0000\n Co Co1 1.0 0.0 0.65165206 0.40330921999999997 1.0000\n Co Co2 1.0 0.0 0.34834794 0.5966907799999996 1.0000\n Co Co3 1.0 0.0 0.15165206 0.09669078 1.0000\n Co Co4 1.0 0.0 0.8483479399999999 0.90330922 1.0000\n Co Co5 1.0 0.0 0.53516318 0.09483034 1.0000\n Co Co6 1.0 0.0 0.46483682 0.9051696599999998 1.0000\n Co Co7 1.0 0.0 0.03516318 0.40516966 1.0000\n Co Co8 1.0 0.0 0.96483682 0.59483034 1.0000\n Xe Xe1 1.0 0.28150000000000003 0.54308350262 0.7070416253 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d25b050-aa46-4a88-8fcf-0cab34307de4", "mp_id": "mp-1073136", "action_prompt": "Insert a Ho atom in the line between atoms at indices 0 and 1, and the inserted atom must be 6.21 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Si6\n_chemical_formula_sum \"Mg4 Si6\"\n_cell_length_a 9.05872674\n_cell_length_b 9.05872674\n_cell_length_c 5.883903\n_cell_angle_alpha 75.27003462\n_cell_angle_beta 75.27003462\n_cell_angle_gamma 22.43453618\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7002769999999998 0.7002770000000004 0.179319 1.0000\n Mg Mg2 1.0 0.299723 0.299723 0.820681 1.0000\n Mg Mg3 1.0 0.07842500000000008 0.078425 0.5353709999999999 1.0000\n Mg Mg4 1.0 0.9215749999999998 0.9215750000000004 0.46462899999999996 1.0000\n Si Si1 1.0 0.537837 0.537837 0.14927899999999997 1.0000\n Si Si2 1.0 0.4621629999999999 0.46216300000000016 0.850721 1.0000\n Si Si3 1.0 0.13076199999999996 0.130762 0.938891 1.0000\n Si Si4 1.0 0.8692379999999998 0.8692380000000002 0.061109 1.0000\n Si Si5 1.0 0.699247 0.6992470000000002 0.632894 1.0000\n Si Si6 1.0 0.30075299999999994 0.3007530000000001 0.36710599999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Si6Ho\n_chemical_formula_sum \"Mg4 Si6 Ho1\"\n_cell_length_a 9.05872674\n_cell_length_b 9.05872674\n_cell_length_c 5.883903\n_cell_angle_alpha 75.27003462\n_cell_angle_beta 75.27003462\n_cell_angle_gamma 22.43453618\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7002769999999998 0.7002770000000004 0.179319 1.0000\n Mg Mg2 1.0 0.299723 0.299723 0.820681 1.0000\n Mg Mg3 1.0 0.07842500000000008 0.078425 0.5353709999999999 1.0000\n Mg Mg4 1.0 0.9215749999999998 0.9215750000000004 0.46462899999999996 1.0000\n Si Si1 1.0 0.537837 0.537837 0.14927899999999997 1.0000\n Si Si2 1.0 0.4621629999999999 0.46216300000000016 0.850721 1.0000\n Si Si3 1.0 0.13076199999999996 0.130762 0.938891 1.0000\n Si Si4 1.0 0.8692379999999998 0.8692380000000002 0.061109 1.0000\n Si Si5 1.0 0.699247 0.6992470000000002 0.632894 1.0000\n Si Si6 1.0 0.30075299999999994 0.3007530000000001 0.36710599999999993 1.0000\n Ho Ho1 1.0 0.352195574 0.3521955740000001 0.7366625779999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2fa50a87-b3f9-42d6-8fdd-ae4b44fdab75", "mp_id": "mp-1179984", "action_prompt": "Insert a Db atom in the line between atoms at indices 9 and 6, and the inserted atom must be 1.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4Br12N8\n_chemical_formula_sum \"Pt4 Br12 N8\"\n_cell_length_a 9.81559763\n_cell_length_b 9.13628541\n_cell_length_c 10.39186268\n_cell_angle_alpha 80.59246681\n_cell_angle_beta 54.876923160000004\n_cell_angle_gamma 67.77205296000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.7313600000000001 0.69817 0.797694 1.0000\n Pt Pt2 1.0 0.4752629999999999 0.452704 0.555759 1.0000\n Pt Pt3 1.0 0.23893299999999992 0.24917 0.254018 1.0000\n Pt Pt4 1.0 0.014788999999999915 0.99716 0.99839 1.0000\n Br Br1 1.0 0.409991 0.113085 0.379009 1.0000\n Br Br2 1.0 0.08314800000000003 0.390683 0.12445800000000001 1.0000\n Br Br3 1.0 0.869509 0.121654 0.852724 1.0000\n Br Br4 1.0 0.13938400000000004 0.868459 0.157723 1.0000\n Br Br5 1.0 0.6779459999999999 0.9560390000000001 0.539116 1.0000\n Br Br6 1.0 0.928615 0.648862 0.879909 1.0000\n Br Br7 1.0 0.6953349999999999 0.37623400000000007 0.615224 1.0000\n Br Br8 1.0 0.42926899999999996 0.712343 0.294225 1.0000\n Br Br9 1.0 0.45888499999999993 0.05095600000000001 0.022839000000000005 1.0000\n Br Br10 1.0 0.06756399999999992 0.480988 0.45472800000000013 1.0000\n Br Br11 1.0 0.793597 0.222699 0.206423 1.0000\n Br Br12 1.0 0.26022999999999985 0.784082 0.7781060000000002 1.0000\n N N1 1.0 0.41246599999999994 0.36652 0.137709 1.0000\n N N2 1.0 0.8667920000000001 0.863777 0.088987 1.0000\n N N3 1.0 0.08665899999999999 0.13943000000000003 0.38390900000000006 1.0000\n N N4 1.0 0.14992200000000006 0.125695 0.864406 1.0000\n N N5 1.0 0.59877 0.586062 0.894953 1.0000\n N N6 1.0 0.5130190000000001 0.598677 0.405145 1.0000\n N N7 1.0 0.7646919999999999 0.846267 0.649168 1.0000\n N N8 1.0 0.3338639999999999 0.350285 0.665381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4Br12N8Db\n_chemical_formula_sum \"Pt4 Br12 N8 Db1\"\n_cell_length_a 9.81559763\n_cell_length_b 9.13628541\n_cell_length_c 10.39186268\n_cell_angle_alpha 80.59246681\n_cell_angle_beta 54.876923160000004\n_cell_angle_gamma 67.77205296000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.7313600000000001 0.69817 0.797694 1.0000\n Pt Pt2 1.0 0.4752629999999999 0.452704 0.555759 1.0000\n Pt Pt3 1.0 0.23893299999999992 0.24917 0.254018 1.0000\n Pt Pt4 1.0 0.014788999999999915 0.99716 0.99839 1.0000\n Br Br1 1.0 0.409991 0.113085 0.379009 1.0000\n Br Br2 1.0 0.08314800000000003 0.390683 0.12445800000000001 1.0000\n Br Br3 1.0 0.869509 0.121654 0.852724 1.0000\n Br Br4 1.0 0.13938400000000004 0.868459 0.157723 1.0000\n Br Br5 1.0 0.6779459999999999 0.9560390000000001 0.539116 1.0000\n Br Br6 1.0 0.928615 0.648862 0.879909 1.0000\n Br Br7 1.0 0.6953349999999999 0.37623400000000007 0.615224 1.0000\n Br Br8 1.0 0.42926899999999996 0.712343 0.294225 1.0000\n Br Br9 1.0 0.45888499999999993 0.05095600000000001 0.022839000000000005 1.0000\n Br Br10 1.0 0.06756399999999992 0.480988 0.45472800000000013 1.0000\n Br Br11 1.0 0.793597 0.222699 0.206423 1.0000\n Br Br12 1.0 0.26022999999999985 0.784082 0.7781060000000002 1.0000\n N N1 1.0 0.41246599999999994 0.36652 0.137709 1.0000\n N N2 1.0 0.8667920000000001 0.863777 0.088987 1.0000\n N N3 1.0 0.08665899999999999 0.13943000000000003 0.38390900000000006 1.0000\n N N4 1.0 0.14992200000000006 0.125695 0.864406 1.0000\n N N5 1.0 0.59877 0.586062 0.894953 1.0000\n N N6 1.0 0.5130190000000001 0.598677 0.405145 1.0000\n N N7 1.0 0.7646919999999999 0.846267 0.649168 1.0000\n N N8 1.0 0.3338639999999999 0.350285 0.665381 1.0000\n Db Db1 1.0 0.9146068780000001 0.523913704 0.8734661550000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c78888a-5eeb-4078-9ec2-1fa83da1b0b7", "mp_id": "mp-655140", "action_prompt": "Insert a Te atom in the line between atoms at indices 7 and 13, and the inserted atom must be 6.74 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Ag4O16\n_chemical_formula_sum \"Mn4 Ag4 O16\"\n_cell_length_a 9.420549\n_cell_length_b 6.103708\n_cell_length_c 8.35696319\n_cell_angle_alpha 52.25614115\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.017897 0.759948 0.444765 1.0000\n Mn Mn2 1.0 0.48210299999999995 0.7599480000000002 0.944765 1.0000\n Mn Mn3 1.0 0.982103 0.24005199999999996 0.555235 1.0000\n Mn Mn4 1.0 0.517897 0.240052 0.055235 1.0000\n Ag Ag1 1.0 0.363061 0.6592019999999997 0.513876 1.0000\n Ag Ag2 1.0 0.136939 0.659202 0.013876 1.0000\n Ag Ag3 1.0 0.636939 0.34079800000000005 0.486124 1.0000\n Ag Ag4 1.0 0.863061 0.3407980000000001 0.986124 1.0000\n O O1 1.0 0.44859 0.8391830000000002 0.701378 1.0000\n O O2 1.0 0.147599 0.651183 0.6116379999999999 1.0000\n O O3 1.0 0.445706 0.09307499999999994 0.682618 1.0000\n O O4 1.0 0.554294 0.906925 0.317382 1.0000\n O O5 1.0 0.9457060000000002 0.906925 0.817382 1.0000\n O O6 1.0 0.05429400000000001 0.093075 0.182618 1.0000\n O O7 1.0 0.55141 0.160817 0.298622 1.0000\n O O8 1.0 0.639436 0.7378750000000002 0.030095999999999998 1.0000\n O O9 1.0 0.05141 0.8391830000000001 0.20137799999999997 1.0000\n O O10 1.0 0.360564 0.262125 0.969904 1.0000\n O O11 1.0 0.647599 0.348817 0.888362 1.0000\n O O12 1.0 0.352401 0.651183 0.111638 1.0000\n O O13 1.0 0.852401 0.348817 0.388362 1.0000\n O O14 1.0 0.139436 0.262125 0.469904 1.0000\n O O15 1.0 0.94859 0.1608170000000001 0.798622 1.0000\n O O16 1.0 0.8605640000000001 0.7378750000000001 0.530096 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Ag4O16Te\n_chemical_formula_sum \"Mn4 Ag4 O16 Te1\"\n_cell_length_a 9.420549\n_cell_length_b 6.103708\n_cell_length_c 8.35696319\n_cell_angle_alpha 52.25614115\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.017897 0.759948 0.444765 1.0000\n Mn Mn2 1.0 0.48210299999999995 0.7599480000000002 0.944765 1.0000\n Mn Mn3 1.0 0.982103 0.24005199999999996 0.555235 1.0000\n Mn Mn4 1.0 0.517897 0.240052 0.055235 1.0000\n Ag Ag1 1.0 0.363061 0.6592019999999997 0.513876 1.0000\n Ag Ag2 1.0 0.136939 0.659202 0.013876 1.0000\n Ag Ag3 1.0 0.636939 0.34079800000000005 0.486124 1.0000\n Ag Ag4 1.0 0.863061 0.3407980000000001 0.986124 1.0000\n O O1 1.0 0.44859 0.8391830000000002 0.701378 1.0000\n O O2 1.0 0.147599 0.651183 0.6116379999999999 1.0000\n O O3 1.0 0.445706 0.09307499999999994 0.682618 1.0000\n O O4 1.0 0.554294 0.906925 0.317382 1.0000\n O O5 1.0 0.9457060000000002 0.906925 0.817382 1.0000\n O O6 1.0 0.05429400000000001 0.093075 0.182618 1.0000\n O O7 1.0 0.55141 0.160817 0.298622 1.0000\n O O8 1.0 0.639436 0.7378750000000002 0.030095999999999998 1.0000\n O O9 1.0 0.05141 0.8391830000000001 0.20137799999999997 1.0000\n O O10 1.0 0.360564 0.262125 0.969904 1.0000\n O O11 1.0 0.647599 0.348817 0.888362 1.0000\n O O12 1.0 0.352401 0.651183 0.111638 1.0000\n O O13 1.0 0.852401 0.348817 0.388362 1.0000\n O O14 1.0 0.139436 0.262125 0.469904 1.0000\n O O15 1.0 0.94859 0.1608170000000001 0.798622 1.0000\n O O16 1.0 0.8605640000000001 0.7378750000000001 0.530096 1.0000\n Te Te1 1.0 0.36081669299999997 0.18696201699999998 0.48714677400000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e17654e-6c72-4f25-83a7-f8978434ad44", "mp_id": "mp-768416", "action_prompt": "Insert a Po atom in the line between atoms at indices 47 and 55, and the inserted atom must be 8.60 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y8Br40\n_chemical_formula_sum \"Ba8 Y8 Br40\"\n_cell_length_a 9.873755\n_cell_length_b 14.535612\n_cell_length_c 21.382233\n_cell_angle_alpha 47.81626837999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.247954 0.16071699999999994 0.300338 1.0000\n Ba Ba2 1.0 0.264447 0.4810239999999997 0.9097070000000004 1.0000\n Ba Ba3 1.0 0.764447 0.5189759999999999 0.590293 1.0000\n Ba Ba4 1.0 0.7479540000000001 0.8392830000000001 0.199662 1.0000\n Ba Ba5 1.0 0.25204600000000005 0.16071700000000005 0.800338 1.0000\n Ba Ba6 1.0 0.235553 0.48102399999999984 0.40970700000000015 1.0000\n Ba Ba7 1.0 0.7355530000000002 0.518976 0.09029300000000004 1.0000\n Ba Ba8 1.0 0.752046 0.8392829999999999 0.6996620000000001 1.0000\n Y Y1 1.0 0.75075 0.10819399999999982 0.32373700000000016 1.0000\n Y Y2 1.0 0.762143 0.335015 0.873179 1.0000\n Y Y3 1.0 0.25075000000000003 0.8918059999999998 0.1762630000000001 1.0000\n Y Y4 1.0 0.262143 0.664985 0.626821 1.0000\n Y Y5 1.0 0.7378570000000001 0.335015 0.373179 1.0000\n Y Y6 1.0 0.7492500000000002 0.1081939999999997 0.8237370000000004 1.0000\n Y Y7 1.0 0.237857 0.6649849999999999 0.126821 1.0000\n Y Y8 1.0 0.24925000000000003 0.8918059999999998 0.676263 1.0000\n Br Br1 1.0 0.264511 0.31761 0.108069 1.0000\n Br Br2 1.0 0.72482 0.06264199999999978 0.4809860000000002 1.0000\n Br Br3 1.0 0.7747560000000002 0.24593299999999993 0.154658 1.0000\n Br Br4 1.0 0.979649 0.972812 0.366166 1.0000\n Br Br5 1.0 0.067953 0.7078889999999995 0.7069470000000003 1.0000\n Br Br6 1.0 0.4367420000000001 0.697237 0.722792 1.0000\n Br Br7 1.0 0.5198220000000001 0.9863319999999999 0.34649100000000016 1.0000\n Br Br8 1.0 0.9676620000000001 0.36056499999999986 0.943497 1.0000\n Br Br9 1.0 0.569188 0.3675449999999996 0.9457810000000003 1.0000\n Br Br10 1.0 0.754489 0.5799229999999999 0.718193 1.0000\n Br Br11 1.0 0.019822 0.01366799999999998 0.153509 1.0000\n Br Br12 1.0 0.254489 0.42007699999999976 0.7818070000000004 1.0000\n Br Br13 1.0 0.069188 0.632455 0.554219 1.0000\n Br Br14 1.0 0.4676620000000001 0.639435 0.556503 1.0000\n Br Br15 1.0 0.4796490000000001 0.027188 0.133834 1.0000\n Br Br16 1.0 0.274756 0.7540669999999999 0.34534200000000015 1.0000\n Br Br17 1.0 0.936742 0.3027629999999995 0.7772080000000003 1.0000\n Br Br18 1.0 0.567953 0.292111 0.793053 1.0000\n Br Br19 1.0 0.764511 0.6823899999999997 0.39193100000000014 1.0000\n Br Br20 1.0 0.22482000000000005 0.937358 0.019014 1.0000\n Br Br21 1.0 0.7751800000000001 0.06264199999999996 0.980986 1.0000\n Br Br22 1.0 0.235489 0.31760999999999945 0.6080690000000003 1.0000\n Br Br23 1.0 0.43204700000000007 0.707889 0.206947 1.0000\n Br Br24 1.0 0.063258 0.6972369999999997 0.22279200000000007 1.0000\n Br Br25 1.0 0.725244 0.24593299999999957 0.6546580000000003 1.0000\n Br Br26 1.0 0.520351 0.9728119999999995 0.8661660000000003 1.0000\n Br Br27 1.0 0.532338 0.360565 0.443497 1.0000\n Br Br28 1.0 0.9308120000000001 0.36754499999999984 0.44578100000000015 1.0000\n Br Br29 1.0 0.7455110000000001 0.5799229999999999 0.21819300000000008 1.0000\n Br Br30 1.0 0.980178 0.9863319999999998 0.846491 1.0000\n Br Br31 1.0 0.245511 0.42007699999999987 0.281807 1.0000\n Br Br32 1.0 0.430812 0.632455 0.054219 1.0000\n Br Br33 1.0 0.032338 0.639435 0.05650300000000002 1.0000\n Br Br34 1.0 0.480178 0.013667999999999583 0.6535090000000003 1.0000\n Br Br35 1.0 0.563258 0.30276299999999984 0.2772080000000002 1.0000\n Br Br36 1.0 0.9320470000000001 0.2921109999999999 0.2930530000000001 1.0000\n Br Br37 1.0 0.020351 0.027188 0.633834 1.0000\n Br Br38 1.0 0.22524400000000003 0.7540669999999999 0.845342 1.0000\n Br Br39 1.0 0.27518 0.9373579999999994 0.5190140000000003 1.0000\n Br Br40 1.0 0.735489 0.68239 0.891931 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y8Br40Po\n_chemical_formula_sum \"Ba8 Y8 Br40 Po1\"\n_cell_length_a 9.873755\n_cell_length_b 14.535612\n_cell_length_c 21.382233\n_cell_angle_alpha 47.81626837999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.247954 0.16071699999999994 0.300338 1.0000\n Ba Ba2 1.0 0.264447 0.4810239999999997 0.9097070000000004 1.0000\n Ba Ba3 1.0 0.764447 0.5189759999999999 0.590293 1.0000\n Ba Ba4 1.0 0.7479540000000001 0.8392830000000001 0.199662 1.0000\n Ba Ba5 1.0 0.25204600000000005 0.16071700000000005 0.800338 1.0000\n Ba Ba6 1.0 0.235553 0.48102399999999984 0.40970700000000015 1.0000\n Ba Ba7 1.0 0.7355530000000002 0.518976 0.09029300000000004 1.0000\n Ba Ba8 1.0 0.752046 0.8392829999999999 0.6996620000000001 1.0000\n Y Y1 1.0 0.75075 0.10819399999999982 0.32373700000000016 1.0000\n Y Y2 1.0 0.762143 0.335015 0.873179 1.0000\n Y Y3 1.0 0.25075000000000003 0.8918059999999998 0.1762630000000001 1.0000\n Y Y4 1.0 0.262143 0.664985 0.626821 1.0000\n Y Y5 1.0 0.7378570000000001 0.335015 0.373179 1.0000\n Y Y6 1.0 0.7492500000000002 0.1081939999999997 0.8237370000000004 1.0000\n Y Y7 1.0 0.237857 0.6649849999999999 0.126821 1.0000\n Y Y8 1.0 0.24925000000000003 0.8918059999999998 0.676263 1.0000\n Br Br1 1.0 0.264511 0.31761 0.108069 1.0000\n Br Br2 1.0 0.72482 0.06264199999999978 0.4809860000000002 1.0000\n Br Br3 1.0 0.7747560000000002 0.24593299999999993 0.154658 1.0000\n Br Br4 1.0 0.979649 0.972812 0.366166 1.0000\n Br Br5 1.0 0.067953 0.7078889999999995 0.7069470000000003 1.0000\n Br Br6 1.0 0.4367420000000001 0.697237 0.722792 1.0000\n Br Br7 1.0 0.5198220000000001 0.9863319999999999 0.34649100000000016 1.0000\n Br Br8 1.0 0.9676620000000001 0.36056499999999986 0.943497 1.0000\n Br Br9 1.0 0.569188 0.3675449999999996 0.9457810000000003 1.0000\n Br Br10 1.0 0.754489 0.5799229999999999 0.718193 1.0000\n Br Br11 1.0 0.019822 0.01366799999999998 0.153509 1.0000\n Br Br12 1.0 0.254489 0.42007699999999976 0.7818070000000004 1.0000\n Br Br13 1.0 0.069188 0.632455 0.554219 1.0000\n Br Br14 1.0 0.4676620000000001 0.639435 0.556503 1.0000\n Br Br15 1.0 0.4796490000000001 0.027188 0.133834 1.0000\n Br Br16 1.0 0.274756 0.7540669999999999 0.34534200000000015 1.0000\n Br Br17 1.0 0.936742 0.3027629999999995 0.7772080000000003 1.0000\n Br Br18 1.0 0.567953 0.292111 0.793053 1.0000\n Br Br19 1.0 0.764511 0.6823899999999997 0.39193100000000014 1.0000\n Br Br20 1.0 0.22482000000000005 0.937358 0.019014 1.0000\n Br Br21 1.0 0.7751800000000001 0.06264199999999996 0.980986 1.0000\n Br Br22 1.0 0.235489 0.31760999999999945 0.6080690000000003 1.0000\n Br Br23 1.0 0.43204700000000007 0.707889 0.206947 1.0000\n Br Br24 1.0 0.063258 0.6972369999999997 0.22279200000000007 1.0000\n Br Br25 1.0 0.725244 0.24593299999999957 0.6546580000000003 1.0000\n Br Br26 1.0 0.520351 0.9728119999999995 0.8661660000000003 1.0000\n Br Br27 1.0 0.532338 0.360565 0.443497 1.0000\n Br Br28 1.0 0.9308120000000001 0.36754499999999984 0.44578100000000015 1.0000\n Br Br29 1.0 0.7455110000000001 0.5799229999999999 0.21819300000000008 1.0000\n Br Br30 1.0 0.980178 0.9863319999999998 0.846491 1.0000\n Br Br31 1.0 0.245511 0.42007699999999987 0.281807 1.0000\n Br Br32 1.0 0.430812 0.632455 0.054219 1.0000\n Br Br33 1.0 0.032338 0.639435 0.05650300000000002 1.0000\n Br Br34 1.0 0.480178 0.013667999999999583 0.6535090000000003 1.0000\n Br Br35 1.0 0.563258 0.30276299999999984 0.2772080000000002 1.0000\n Br Br36 1.0 0.9320470000000001 0.2921109999999999 0.2930530000000001 1.0000\n Br Br37 1.0 0.020351 0.027188 0.633834 1.0000\n Br Br38 1.0 0.22524400000000003 0.7540669999999999 0.845342 1.0000\n Br Br39 1.0 0.27518 0.9373579999999994 0.5190140000000003 1.0000\n Br Br40 1.0 0.735489 0.68239 0.891931 1.0000\n Po Po1 1.0 0.571268097 0.655475035 0.44040423200000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "209c8130-3091-479a-9a18-27388b3ce7ff", "mp_id": "mp-1074233", "action_prompt": "Insert a Y atom in the line between atoms at indices 14 and 12, and the inserted atom must be 2.08 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si14\n_chemical_formula_sum \"Mg8 Si14\"\n_cell_length_a 3.950515\n_cell_length_b 6.859053\n_cell_length_c 14.93747589\n_cell_angle_alpha 77.51700546\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.21580800000000006 0.07282300000000001 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.38284000000000007 0.497969 1.0000\n Mg Mg3 1.0 0.0 0.15063699999999997 0.6488350000000002 1.0000\n Mg Mg4 1.0 0.0 0.6223530000000004 0.344511 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7109690000000002 0.15500700000000006 1.0000\n Mg Mg6 1.0 0.0 0.28083300000000005 0.9022660000000002 1.0000\n Mg Mg7 1.0 0.0 0.6615750000000001 0.580866 1.0000\n Mg Mg8 1.0 0.0 0.102565 0.422755 1.0000\n Si Si1 1.0 0.0 0.5802340000000004 0.04007 1.0000\n Si Si2 1.0 0.0 0.9389140000000002 0.04258800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.5790980000000002 0.934241 1.0000\n Si Si4 1.0 0.0 0.8907020000000001 0.8730750000000002 1.0000\n Si Si5 1.0 0.49999999999999994 0.7759710000000001 0.445977 1.0000\n Si Si6 1.0 0.49999999999999994 0.9834390000000001 0.556589 1.0000\n Si Si7 1.0 0.49999999999999994 0.089924 0.798382 1.0000\n Si Si8 1.0 0.0 0.9923260000000004 0.201268 1.0000\n Si Si9 1.0 0.49999999999999994 0.3472350000000001 0.302884 1.0000\n Si Si10 1.0 0.0 0.6227830000000001 0.7772280000000003 1.0000\n Si Si11 1.0 0.49999999999999994 0.40934700000000007 0.69014 1.0000\n Si Si12 1.0 0.0 0.3684100000000001 0.196328 1.0000\n Si Si13 1.0 0.49999999999999994 0.9848860000000004 0.298314 1.0000\n Si Si14 1.0 0.49999999999999994 0.812769 0.714295 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si14Y\n_chemical_formula_sum \"Mg8 Si14 Y1\"\n_cell_length_a 3.950515\n_cell_length_b 6.859053\n_cell_length_c 14.93747589\n_cell_angle_alpha 77.51700546\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.21580800000000006 0.07282300000000001 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.38284000000000007 0.497969 1.0000\n Mg Mg3 1.0 0.0 0.15063699999999997 0.6488350000000002 1.0000\n Mg Mg4 1.0 0.0 0.6223530000000004 0.344511 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.7109690000000002 0.15500700000000006 1.0000\n Mg Mg6 1.0 0.0 0.28083300000000005 0.9022660000000002 1.0000\n Mg Mg7 1.0 0.0 0.6615750000000001 0.580866 1.0000\n Mg Mg8 1.0 0.0 0.102565 0.422755 1.0000\n Si Si1 1.0 0.0 0.5802340000000004 0.04007 1.0000\n Si Si2 1.0 0.0 0.9389140000000002 0.04258800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.5790980000000002 0.934241 1.0000\n Si Si4 1.0 0.0 0.8907020000000001 0.8730750000000002 1.0000\n Si Si5 1.0 0.49999999999999994 0.7759710000000001 0.445977 1.0000\n Si Si6 1.0 0.49999999999999994 0.9834390000000001 0.556589 1.0000\n Si Si7 1.0 0.49999999999999994 0.089924 0.798382 1.0000\n Si Si8 1.0 0.0 0.9923260000000004 0.201268 1.0000\n Si Si9 1.0 0.49999999999999994 0.3472350000000001 0.302884 1.0000\n Si Si10 1.0 0.0 0.6227830000000001 0.7772280000000003 1.0000\n Si Si11 1.0 0.49999999999999994 0.40934700000000007 0.69014 1.0000\n Si Si12 1.0 0.0 0.3684100000000001 0.196328 1.0000\n Si Si13 1.0 0.49999999999999994 0.9848860000000004 0.298314 1.0000\n Si Si14 1.0 0.49999999999999994 0.812769 0.714295 1.0000\n Y Y1 1.0 0.49999999999999994 0.31837765100000004 0.681031135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "682d489e-acea-4f7d-a789-960705ca7cbb", "mp_id": "mp-772788", "action_prompt": "Insert a Fm atom in the line between atoms at indices 29 and 12, and the inserted atom must be 0.45 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu8O20\n_chemical_formula_sum \"Ba8 Cu8 O20\"\n_cell_length_a 4.14542501\n_cell_length_b 10.68465801\n_cell_length_c 13.96996051\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.31579538 0.04450895 0.86504903 1.0000\n Ba Ba2 1.0 0.32756727 0.20843018000000002 0.54342426 1.0000\n Ba Ba3 1.0 0.82756727 0.29156982 0.04342426 1.0000\n Ba Ba4 1.0 0.81579538 0.45549105 0.36504903 1.0000\n Ba Ba5 1.0 0.18420462 0.54450895 0.86504903 1.0000\n Ba Ba6 1.0 0.17243273 0.70843018 0.54342426 1.0000\n Ba Ba7 1.0 0.67243273 0.79156982 0.04342426 1.0000\n Ba Ba8 1.0 0.68420462 0.95549105 0.36504903 1.0000\n Cu Cu1 1.0 0.16477782 0.01199353 0.15745154000000008 1.0000\n Cu Cu2 1.0 0.33866195 0.23374792000000003 0.24699466 1.0000\n Cu Cu3 1.0 0.83866195 0.26625208 0.7469946600000004 1.0000\n Cu Cu4 1.0 0.66477782 0.4880064700000001 0.6574515400000001 1.0000\n Cu Cu5 1.0 0.33522218 0.51199353 0.15745154000000008 1.0000\n Cu Cu6 1.0 0.16133805 0.73374792 0.24699466 1.0000\n Cu Cu7 1.0 0.66133805 0.76625208 0.7469946600000004 1.0000\n Cu Cu8 1.0 0.83522218 0.98800647 0.6574515400000001 1.0000\n O O1 1.0 0.17630047 0.08063893 0.27899454 1.0000\n O O2 1.0 0.8309104999999999 0.04374896 0.53461134 1.0000\n O O3 1.0 0.04689359 0.12620545 0.7031069900000001 1.0000\n O O4 1.0 0.3361123 0.16384364 0.12532304 1.0000\n O O5 1.0 0.82183992 0.20963754000000004 0.8690445900000002 1.0000\n O O6 1.0 0.32183992 0.29036246 0.36904459 1.0000\n O O7 1.0 0.8361123 0.33615636 0.6253230400000002 1.0000\n O O8 1.0 0.54689359 0.37379455 0.20310699 1.0000\n O O9 1.0 0.3309105 0.45625104 0.03461134 1.0000\n O O10 1.0 0.67630047 0.41936107000000006 0.7789945400000001 1.0000\n O O11 1.0 0.32369953 0.58063893 0.27899454 1.0000\n O O12 1.0 0.6690895 0.54374896 0.53461134 1.0000\n O O13 1.0 0.45310641 0.62620545 0.7031069900000001 1.0000\n O O14 1.0 0.1638877 0.66384364 0.12532304 1.0000\n O O15 1.0 0.67816008 0.70963754 0.8690445900000002 1.0000\n O O16 1.0 0.17816007999999992 0.79036246 0.36904459 1.0000\n O O17 1.0 0.6638877 0.8361563600000002 0.6253230400000002 1.0000\n O O18 1.0 0.95310641 0.87379455 0.20310699 1.0000\n O O19 1.0 0.16908949999999992 0.95625104 0.03461134 1.0000\n O O20 1.0 0.82369953 0.91936107 0.7789945400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu8O20Fm\n_chemical_formula_sum \"Ba8 Cu8 O20 Fm1\"\n_cell_length_a 4.14542501\n_cell_length_b 10.68465801\n_cell_length_c 13.96996051\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.31579538 0.04450895 0.86504903 1.0000\n Ba Ba2 1.0 0.32756727 0.20843018000000002 0.54342426 1.0000\n Ba Ba3 1.0 0.82756727 0.29156982 0.04342426 1.0000\n Ba Ba4 1.0 0.81579538 0.45549105 0.36504903 1.0000\n Ba Ba5 1.0 0.18420462 0.54450895 0.86504903 1.0000\n Ba Ba6 1.0 0.17243273 0.70843018 0.54342426 1.0000\n Ba Ba7 1.0 0.67243273 0.79156982 0.04342426 1.0000\n Ba Ba8 1.0 0.68420462 0.95549105 0.36504903 1.0000\n Cu Cu1 1.0 0.16477782 0.01199353 0.15745154000000008 1.0000\n Cu Cu2 1.0 0.33866195 0.23374792000000003 0.24699466 1.0000\n Cu Cu3 1.0 0.83866195 0.26625208 0.7469946600000004 1.0000\n Cu Cu4 1.0 0.66477782 0.4880064700000001 0.6574515400000001 1.0000\n Cu Cu5 1.0 0.33522218 0.51199353 0.15745154000000008 1.0000\n Cu Cu6 1.0 0.16133805 0.73374792 0.24699466 1.0000\n Cu Cu7 1.0 0.66133805 0.76625208 0.7469946600000004 1.0000\n Cu Cu8 1.0 0.83522218 0.98800647 0.6574515400000001 1.0000\n O O1 1.0 0.17630047 0.08063893 0.27899454 1.0000\n O O2 1.0 0.8309104999999999 0.04374896 0.53461134 1.0000\n O O3 1.0 0.04689359 0.12620545 0.7031069900000001 1.0000\n O O4 1.0 0.3361123 0.16384364 0.12532304 1.0000\n O O5 1.0 0.82183992 0.20963754000000004 0.8690445900000002 1.0000\n O O6 1.0 0.32183992 0.29036246 0.36904459 1.0000\n O O7 1.0 0.8361123 0.33615636 0.6253230400000002 1.0000\n O O8 1.0 0.54689359 0.37379455 0.20310699 1.0000\n O O9 1.0 0.3309105 0.45625104 0.03461134 1.0000\n O O10 1.0 0.67630047 0.41936107000000006 0.7789945400000001 1.0000\n O O11 1.0 0.32369953 0.58063893 0.27899454 1.0000\n O O12 1.0 0.6690895 0.54374896 0.53461134 1.0000\n O O13 1.0 0.45310641 0.62620545 0.7031069900000001 1.0000\n O O14 1.0 0.1638877 0.66384364 0.12532304 1.0000\n O O15 1.0 0.67816008 0.70963754 0.8690445900000002 1.0000\n O O16 1.0 0.17816007999999992 0.79036246 0.36904459 1.0000\n O O17 1.0 0.6638877 0.8361563600000002 0.6253230400000002 1.0000\n O O18 1.0 0.95310641 0.87379455 0.20310699 1.0000\n O O19 1.0 0.16908949999999992 0.95625104 0.03461134 1.0000\n O O20 1.0 0.82369953 0.91936107 0.7789945400000001 1.0000\n Fm Fm1 1.0 0.20569331312 0.62679221316 0.13316239400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84fc3238-8939-4e24-8009-b01f73569968", "mp_id": "mp-1195832", "action_prompt": "Insert a F atom in the line between atoms at indices 16 and 39, and the inserted atom must be 0.92 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si2H24N8F8\n_chemical_formula_sum \"Si2 H24 N8 F8\"\n_cell_length_a 5.4604596\n_cell_length_b 5.4604596\n_cell_length_c 13.679973\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.01468179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999998 1.0000\n Si Si2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.643768 0.127375 0.428662 1.0000\n H H2 1.0 0.127375 0.643768 0.571338 1.0000\n H H3 1.0 0.627375 0.143768 0.9286619999999998 1.0000\n H H4 1.0 0.143768 0.627375 0.071338 1.0000\n H H5 1.0 0.356232 0.8726249999999999 0.571338 1.0000\n H H6 1.0 0.872625 0.35623199999999994 0.428662 1.0000\n H H7 1.0 0.37262500000000004 0.8562319999999998 0.071338 1.0000\n H H8 1.0 0.856232 0.37262499999999993 0.9286619999999998 1.0000\n H H9 1.0 0.653423 0.346577 0.341328 1.0000\n H H10 1.0 0.346577 0.653423 0.658672 1.0000\n H H11 1.0 0.846577 0.153423 0.8413279999999997 1.0000\n H H12 1.0 0.153423 0.8465769999999999 0.158672 1.0000\n H H13 1.0 0.720107 0.279893 0.169057 1.0000\n H H14 1.0 0.279893 0.7201069999999999 0.830943 1.0000\n H H15 1.0 0.7798930000000001 0.22010699999999997 0.6690569999999997 1.0000\n H H16 1.0 0.22010699999999997 0.779893 0.330943 1.0000\n H H17 1.0 0.661664 0.56335 0.1844929999999999 1.0000\n H H18 1.0 0.56335 0.661664 0.8155069999999998 1.0000\n H H19 1.0 0.06335 0.16166399999999997 0.684493 1.0000\n H H20 1.0 0.161664 0.06335 0.3155069999999999 1.0000\n H H21 1.0 0.338336 0.4366499999999999 0.8155069999999998 1.0000\n H H22 1.0 0.43665 0.338336 0.1844929999999999 1.0000\n H H23 1.0 0.93665 0.838336 0.3155069999999999 1.0000\n H H24 1.0 0.838336 0.93665 0.684493 1.0000\n N N1 1.0 0.685644 0.314356 0.41656799999999994 1.0000\n N N2 1.0 0.314356 0.685644 0.583432 1.0000\n N N3 1.0 0.814356 0.185644 0.916568 1.0000\n N N4 1.0 0.18564400000000003 0.814356 0.083432 1.0000\n N N5 1.0 0.613241 0.386759 0.20788 1.0000\n N N6 1.0 0.386759 0.613241 0.7921199999999998 1.0000\n N N7 1.0 0.886759 0.113241 0.70788 1.0000\n N N8 1.0 0.113241 0.886759 0.29211999999999994 1.0000\n F F1 1.0 0.41991900000000004 0.24368599999999996 0.57202 1.0000\n F F2 1.0 0.243686 0.419919 0.42797999999999986 1.0000\n F F3 1.0 0.7436859999999998 0.9199189999999999 0.072019 1.0000\n F F4 1.0 0.9199190000000002 0.743686 0.9279799999999997 1.0000\n F F5 1.0 0.580081 0.756314 0.42797999999999986 1.0000\n F F6 1.0 0.7563140000000002 0.580081 0.57202 1.0000\n F F7 1.0 0.256314 0.080081 0.9279799999999997 1.0000\n F F8 1.0 0.080081 0.256314 0.072019 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si2H24N8F9\n_chemical_formula_sum \"Si2 H24 N8 F9\"\n_cell_length_a 5.4604596\n_cell_length_b 5.4604596\n_cell_length_c 13.679973\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.01468179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999998 1.0000\n Si Si2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.643768 0.127375 0.428662 1.0000\n H H2 1.0 0.127375 0.643768 0.571338 1.0000\n H H3 1.0 0.627375 0.143768 0.9286619999999998 1.0000\n H H4 1.0 0.143768 0.627375 0.071338 1.0000\n H H5 1.0 0.356232 0.8726249999999999 0.571338 1.0000\n H H6 1.0 0.872625 0.35623199999999994 0.428662 1.0000\n H H7 1.0 0.37262500000000004 0.8562319999999998 0.071338 1.0000\n H H8 1.0 0.856232 0.37262499999999993 0.9286619999999998 1.0000\n H H9 1.0 0.653423 0.346577 0.341328 1.0000\n H H10 1.0 0.346577 0.653423 0.658672 1.0000\n H H11 1.0 0.846577 0.153423 0.8413279999999997 1.0000\n H H12 1.0 0.153423 0.8465769999999999 0.158672 1.0000\n H H13 1.0 0.720107 0.279893 0.169057 1.0000\n H H14 1.0 0.279893 0.7201069999999999 0.830943 1.0000\n H H15 1.0 0.7798930000000001 0.22010699999999997 0.6690569999999997 1.0000\n H H16 1.0 0.22010699999999997 0.779893 0.330943 1.0000\n H H17 1.0 0.661664 0.56335 0.1844929999999999 1.0000\n H H18 1.0 0.56335 0.661664 0.8155069999999998 1.0000\n H H19 1.0 0.06335 0.16166399999999997 0.684493 1.0000\n H H20 1.0 0.161664 0.06335 0.3155069999999999 1.0000\n H H21 1.0 0.338336 0.4366499999999999 0.8155069999999998 1.0000\n H H22 1.0 0.43665 0.338336 0.1844929999999999 1.0000\n H H23 1.0 0.93665 0.838336 0.3155069999999999 1.0000\n H H24 1.0 0.838336 0.93665 0.684493 1.0000\n N N1 1.0 0.685644 0.314356 0.41656799999999994 1.0000\n N N2 1.0 0.314356 0.685644 0.583432 1.0000\n N N3 1.0 0.814356 0.185644 0.916568 1.0000\n N N4 1.0 0.18564400000000003 0.814356 0.083432 1.0000\n N N5 1.0 0.613241 0.386759 0.20788 1.0000\n N N6 1.0 0.386759 0.613241 0.7921199999999998 1.0000\n N N7 1.0 0.886759 0.113241 0.70788 1.0000\n N N8 1.0 0.113241 0.886759 0.29211999999999994 1.0000\n F F1 1.0 0.41991900000000004 0.24368599999999996 0.57202 1.0000\n F F2 1.0 0.243686 0.419919 0.42797999999999986 1.0000\n F F3 1.0 0.7436859999999998 0.9199189999999999 0.072019 1.0000\n F F4 1.0 0.9199190000000002 0.743686 0.9279799999999997 1.0000\n F F5 1.0 0.580081 0.756314 0.42797999999999986 1.0000\n F F6 1.0 0.7563140000000002 0.580081 0.57202 1.0000\n F F7 1.0 0.256314 0.080081 0.9279799999999997 1.0000\n F F8 1.0 0.080081 0.256314 0.072019 1.0000\n F F9 1.0 0.7707915060000001 0.359056964 0.6316007179999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f1dacf5-b4f5-498b-9abb-0d163baceb9c", "mp_id": "mp-569606", "action_prompt": "Insert a S atom in the line between atoms at indices 11 and 12, and the inserted atom must be 4.96 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd6Mn2Bi10\n_chemical_formula_sum \"Nd6 Mn2 Bi10\"\n_cell_length_a 9.67833614\n_cell_length_b 9.67833614\n_cell_length_c 6.511148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.379263 0.7500000000000001 1.0000\n Nd Nd2 1.0 0.620737 0.0 0.25 1.0000\n Nd Nd3 1.0 0.620737 0.620737 0.7500000000000001 1.0000\n Nd Nd4 1.0 0.0 0.620737 0.25 1.0000\n Nd Nd5 1.0 0.379263 0.379263 0.25 1.0000\n Nd Nd6 1.0 0.379263 0.0 0.7500000000000001 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.666667 0.333333 0.0 1.0000\n Bi Bi2 1.0 0.254664 0.0 0.25 1.0000\n Bi Bi3 1.0 0.3333330000000001 0.6666670000000002 0.49999999999999994 1.0000\n Bi Bi4 1.0 0.254664 0.254664 0.7500000000000001 1.0000\n Bi Bi5 1.0 0.745336 0.0 0.7500000000000001 1.0000\n Bi Bi6 1.0 0.0 0.745336 0.7500000000000001 1.0000\n Bi Bi7 1.0 0.745336 0.745336 0.25 1.0000\n Bi Bi8 1.0 0.0 0.254664 0.25 1.0000\n Bi Bi9 1.0 0.3333330000000001 0.6666670000000002 0.0 1.0000\n Bi Bi10 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd6Mn2Bi10S\n_chemical_formula_sum \"Nd6 Mn2 Bi10 S1\"\n_cell_length_a 9.67833614\n_cell_length_b 9.67833614\n_cell_length_c 6.511148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.379263 0.7500000000000001 1.0000\n Nd Nd2 1.0 0.620737 0.0 0.25 1.0000\n Nd Nd3 1.0 0.620737 0.620737 0.7500000000000001 1.0000\n Nd Nd4 1.0 0.0 0.620737 0.25 1.0000\n Nd Nd5 1.0 0.379263 0.379263 0.25 1.0000\n Nd Nd6 1.0 0.379263 0.0 0.7500000000000001 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.666667 0.333333 0.0 1.0000\n Bi Bi2 1.0 0.254664 0.0 0.25 1.0000\n Bi Bi3 1.0 0.3333330000000001 0.6666670000000002 0.49999999999999994 1.0000\n Bi Bi4 1.0 0.254664 0.254664 0.7500000000000001 1.0000\n Bi Bi5 1.0 0.745336 0.0 0.7500000000000001 1.0000\n Bi Bi6 1.0 0.0 0.745336 0.7500000000000001 1.0000\n Bi Bi7 1.0 0.745336 0.745336 0.25 1.0000\n Bi Bi8 1.0 0.0 0.254664 0.25 1.0000\n Bi Bi9 1.0 0.3333330000000001 0.6666670000000002 0.0 1.0000\n Bi Bi10 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n S S1 1.0 0.637878832 0.05577141599999999 0.7500000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81c3801d-b646-4cb0-8ed4-636b16ded42e", "mp_id": "mp-997504", "action_prompt": "Insert a Kr atom in the line between atoms at indices 16 and 7, and the inserted atom must be 1.82 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6O2F10\n_chemical_formula_sum \"Cu6 O2 F10\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6O2F10Kr\n_chemical_formula_sum \"Cu6 O2 F10 Kr1\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n Kr Kr1 1.0 0.32162739643999994 0.47862902382999994 0.03799585295 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f5922d2-5056-4db7-9a34-bfaa9039015a", "mp_id": "mp-1202419", "action_prompt": "Insert a Ac atom in the line between atoms at indices 13 and 42, and the inserted atom must be 8.43 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Re4C10N20O26\n_chemical_formula_sum \"Ca2 Re4 C10 N20 O26\"\n_cell_length_a 8.758417\n_cell_length_b 10.10223223\n_cell_length_c 15.08850013\n_cell_angle_alpha 105.45414396999999\n_cell_angle_beta 89.65799284\n_cell_angle_gamma 94.14461029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8876109999999997 0.367891 0.21354700000000001 1.0000\n Ca Ca2 1.0 0.112389 0.632109 0.786453 1.0000\n Re Re1 1.0 0.489607 0.4375619999999999 0.156609 1.0000\n Re Re2 1.0 0.510393 0.562438 0.843391 1.0000\n Re Re3 1.0 0.678303 0.868002 0.38462600000000013 1.0000\n Re Re4 1.0 0.321697 0.1319980000000001 0.6153740000000002 1.0000\n C C1 1.0 0.138063 0.16491699999999998 0.290733 1.0000\n C C2 1.0 0.8619369999999998 0.8350830000000001 0.7092670000000001 1.0000\n C C3 1.0 0.9996739999999998 0.294012 0.9857980000000003 1.0000\n C C4 1.0 0.00032599999999998564 0.7059879999999998 0.014202000000000003 1.0000\n C C5 1.0 0.7332059999999998 0.412872 0.423984 1.0000\n C C6 1.0 0.266794 0.587128 0.576016 1.0000\n C C7 1.0 0.6856529999999996 0.05319299999999999 0.132418 1.0000\n C C8 1.0 0.314347 0.9468070000000001 0.8675820000000003 1.0000\n C C9 1.0 0.091165 0.663493 0.3172170000000002 1.0000\n C C10 1.0 0.908835 0.33650700000000006 0.6827830000000001 1.0000\n N N1 1.0 0.138487 0.034529999999999964 0.302513 1.0000\n N N2 1.0 0.861513 0.9654699999999999 0.697487 1.0000\n N N3 1.0 0.269044 0.11364 0.313375 1.0000\n N N4 1.0 0.730956 0.8863599999999999 0.6866250000000004 1.0000\n N N5 1.0 0.936958 0.32859 0.912394 1.0000\n N N6 1.0 0.06304199999999999 0.6714099999999998 0.087606 1.0000\n N N7 1.0 0.08686199999999998 0.3090269999999999 0.9121480000000001 1.0000\n N N8 1.0 0.9131379999999997 0.690973 0.087852 1.0000\n N N9 1.0 0.628843 0.31974699999999995 0.447755 1.0000\n N N10 1.0 0.371157 0.6802529999999998 0.552245 1.0000\n N N11 1.0 0.6741379999999997 0.435477 0.5108470000000002 1.0000\n N N12 1.0 0.325862 0.564523 0.489153 1.0000\n N N13 1.0 0.5771699999999996 0.945961 0.09791400000000004 1.0000\n N N14 1.0 0.42282999999999993 0.054039000000000094 0.9020860000000004 1.0000\n N N15 1.0 0.681108 0.9784869999999999 0.041215 1.0000\n N N16 1.0 0.318892 0.021513000000000164 0.9587850000000003 1.0000\n N N17 1.0 0.18021599999999993 0.783234 0.355014 1.0000\n N N18 1.0 0.819784 0.21676600000000013 0.6449860000000003 1.0000\n N N19 1.0 0.083101 0.733577 0.408484 1.0000\n N N20 1.0 0.916899 0.266423 0.591516 1.0000\n O O1 1.0 0.6942609999999998 0.431508 0.147194 1.0000\n O O2 1.0 0.30573899999999987 0.568492 0.8528060000000003 1.0000\n O O3 1.0 0.400825 0.308441 0.06730700000000002 1.0000\n O O4 1.0 0.599175 0.691559 0.932693 1.0000\n O O5 1.0 0.433005 0.596404 0.15071700000000007 1.0000\n O O6 1.0 0.566995 0.40359599999999995 0.8492830000000003 1.0000\n O O7 1.0 0.43209699999999984 0.40717 0.2607570000000001 1.0000\n O O8 1.0 0.567903 0.59283 0.7392430000000003 1.0000\n O O9 1.0 0.533081 0.9513059999999999 0.347086 1.0000\n O O10 1.0 0.4669189999999999 0.04869400000000014 0.6529140000000003 1.0000\n O O11 1.0 0.784492 0.9856989999999998 0.47317400000000015 1.0000\n O O12 1.0 0.215508 0.014301000000000052 0.526826 1.0000\n O O13 1.0 0.8027529999999999 0.8044209999999999 0.29237000000000013 1.0000\n O O14 1.0 0.19724699999999992 0.19557899999999998 0.70763 1.0000\n O O15 1.0 0.599699 0.729796 0.42471300000000006 1.0000\n O O16 1.0 0.400301 0.270204 0.575287 1.0000\n O O17 1.0 0.07205899999999998 0.255392 0.271789 1.0000\n O O18 1.0 0.927941 0.7446079999999998 0.728211 1.0000\n O O19 1.0 0.987431 0.2699309999999999 0.060255 1.0000\n O O20 1.0 0.012568999999999973 0.730069 0.9397450000000004 1.0000\n O O21 1.0 0.819058 0.44678499999999993 0.369359 1.0000\n O O22 1.0 0.180942 0.5532150000000001 0.6306410000000003 1.0000\n O O23 1.0 0.7424949999999998 0.146088 0.19389300000000004 1.0000\n O O24 1.0 0.2575049999999999 0.853912 0.8061070000000004 1.0000\n O O25 1.0 0.055191 0.565146 0.253074 1.0000\n O O26 1.0 0.9448089999999999 0.43485400000000024 0.7469260000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Re4C10N20O26Ac\n_chemical_formula_sum \"Ca2 Re4 C10 N20 O26 Ac1\"\n_cell_length_a 8.758417\n_cell_length_b 10.10223223\n_cell_length_c 15.08850013\n_cell_angle_alpha 105.45414396999999\n_cell_angle_beta 89.65799284\n_cell_angle_gamma 94.14461029999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8876109999999997 0.367891 0.21354700000000001 1.0000\n Ca Ca2 1.0 0.112389 0.632109 0.786453 1.0000\n Re Re1 1.0 0.489607 0.4375619999999999 0.156609 1.0000\n Re Re2 1.0 0.510393 0.562438 0.843391 1.0000\n Re Re3 1.0 0.678303 0.868002 0.38462600000000013 1.0000\n Re Re4 1.0 0.321697 0.1319980000000001 0.6153740000000002 1.0000\n C C1 1.0 0.138063 0.16491699999999998 0.290733 1.0000\n C C2 1.0 0.8619369999999998 0.8350830000000001 0.7092670000000001 1.0000\n C C3 1.0 0.9996739999999998 0.294012 0.9857980000000003 1.0000\n C C4 1.0 0.00032599999999998564 0.7059879999999998 0.014202000000000003 1.0000\n C C5 1.0 0.7332059999999998 0.412872 0.423984 1.0000\n C C6 1.0 0.266794 0.587128 0.576016 1.0000\n C C7 1.0 0.6856529999999996 0.05319299999999999 0.132418 1.0000\n C C8 1.0 0.314347 0.9468070000000001 0.8675820000000003 1.0000\n C C9 1.0 0.091165 0.663493 0.3172170000000002 1.0000\n C C10 1.0 0.908835 0.33650700000000006 0.6827830000000001 1.0000\n N N1 1.0 0.138487 0.034529999999999964 0.302513 1.0000\n N N2 1.0 0.861513 0.9654699999999999 0.697487 1.0000\n N N3 1.0 0.269044 0.11364 0.313375 1.0000\n N N4 1.0 0.730956 0.8863599999999999 0.6866250000000004 1.0000\n N N5 1.0 0.936958 0.32859 0.912394 1.0000\n N N6 1.0 0.06304199999999999 0.6714099999999998 0.087606 1.0000\n N N7 1.0 0.08686199999999998 0.3090269999999999 0.9121480000000001 1.0000\n N N8 1.0 0.9131379999999997 0.690973 0.087852 1.0000\n N N9 1.0 0.628843 0.31974699999999995 0.447755 1.0000\n N N10 1.0 0.371157 0.6802529999999998 0.552245 1.0000\n N N11 1.0 0.6741379999999997 0.435477 0.5108470000000002 1.0000\n N N12 1.0 0.325862 0.564523 0.489153 1.0000\n N N13 1.0 0.5771699999999996 0.945961 0.09791400000000004 1.0000\n N N14 1.0 0.42282999999999993 0.054039000000000094 0.9020860000000004 1.0000\n N N15 1.0 0.681108 0.9784869999999999 0.041215 1.0000\n N N16 1.0 0.318892 0.021513000000000164 0.9587850000000003 1.0000\n N N17 1.0 0.18021599999999993 0.783234 0.355014 1.0000\n N N18 1.0 0.819784 0.21676600000000013 0.6449860000000003 1.0000\n N N19 1.0 0.083101 0.733577 0.408484 1.0000\n N N20 1.0 0.916899 0.266423 0.591516 1.0000\n O O1 1.0 0.6942609999999998 0.431508 0.147194 1.0000\n O O2 1.0 0.30573899999999987 0.568492 0.8528060000000003 1.0000\n O O3 1.0 0.400825 0.308441 0.06730700000000002 1.0000\n O O4 1.0 0.599175 0.691559 0.932693 1.0000\n O O5 1.0 0.433005 0.596404 0.15071700000000007 1.0000\n O O6 1.0 0.566995 0.40359599999999995 0.8492830000000003 1.0000\n O O7 1.0 0.43209699999999984 0.40717 0.2607570000000001 1.0000\n O O8 1.0 0.567903 0.59283 0.7392430000000003 1.0000\n O O9 1.0 0.533081 0.9513059999999999 0.347086 1.0000\n O O10 1.0 0.4669189999999999 0.04869400000000014 0.6529140000000003 1.0000\n O O11 1.0 0.784492 0.9856989999999998 0.47317400000000015 1.0000\n O O12 1.0 0.215508 0.014301000000000052 0.526826 1.0000\n O O13 1.0 0.8027529999999999 0.8044209999999999 0.29237000000000013 1.0000\n O O14 1.0 0.19724699999999992 0.19557899999999998 0.70763 1.0000\n O O15 1.0 0.599699 0.729796 0.42471300000000006 1.0000\n O O16 1.0 0.400301 0.270204 0.575287 1.0000\n O O17 1.0 0.07205899999999998 0.255392 0.271789 1.0000\n O O18 1.0 0.927941 0.7446079999999998 0.728211 1.0000\n O O19 1.0 0.987431 0.2699309999999999 0.060255 1.0000\n O O20 1.0 0.012568999999999973 0.730069 0.9397450000000004 1.0000\n O O21 1.0 0.819058 0.44678499999999993 0.369359 1.0000\n O O22 1.0 0.180942 0.5532150000000001 0.6306410000000003 1.0000\n O O23 1.0 0.7424949999999998 0.146088 0.19389300000000004 1.0000\n O O24 1.0 0.2575049999999999 0.853912 0.8061070000000004 1.0000\n O O25 1.0 0.055191 0.565146 0.253074 1.0000\n O O26 1.0 0.9448089999999999 0.43485400000000024 0.7469260000000003 1.0000\n Ac Ac1 1.0 0.41973324999999984 0.46383188500000005 0.32447362500000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a1a920b-8b03-44f6-88b3-03267ccc05ef", "mp_id": "mp-1217519", "action_prompt": "Insert a Ce atom in the line between atoms at indices 6 and 0, and the inserted atom must be 1.68 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th2V4Pb2O16\n_chemical_formula_sum \"Th2 V4 Pb2 O16\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th2V4Pb2O16Ce\n_chemical_formula_sum \"Th2 V4 Pb2 O16 Ce1\"\n_cell_length_a 6.80264855\n_cell_length_b 7.00778456\n_cell_length_c 7.31435521\n_cell_angle_alpha 88.92328545000001\n_cell_angle_beta 87.87128071\n_cell_angle_gamma 75.82591832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.08642108999999999 0.72690736 0.14599594 1.0000\n Th Th2 1.0 0.91357891 0.27309264 0.8540040600000003 1.0000\n V V1 1.0 0.11624296999999999 0.20022555 0.34152849 1.0000\n V V2 1.0 0.60777534 0.69949494 0.16270658 1.0000\n V V3 1.0 0.88375703 0.79977445 0.65847151 1.0000\n V V4 1.0 0.39222466 0.30050506 0.8372934200000003 1.0000\n Pb Pb1 1.0 0.6029893099999998 0.21517496 0.35349189 1.0000\n Pb Pb2 1.0 0.39701069000000005 0.78482504 0.64650811 1.0000\n O O1 1.0 0.59589538 0.24229632 0.9818455200000004 1.0000\n O O2 1.0 0.05376706 0.7700272 0.47254327 1.0000\n O O3 1.0 0.4041046200000001 0.75770368 0.01815448 1.0000\n O O4 1.0 0.9462329400000001 0.2299728 0.5274567300000002 1.0000\n O O5 1.0 0.017308800000000003 0.10696684 0.1529957 1.0000\n O O6 1.0 0.50568299 0.61995387 0.35226479000000016 1.0000\n O O7 1.0 0.9826911999999993 0.89303316 0.8470043000000003 1.0000\n O O8 1.0 0.49431701000000006 0.38004613 0.64773521 1.0000\n O O9 1.0 0.33239086 0.03223207 0.39123375000000016 1.0000\n O O10 1.0 0.8215857199999997 0.51970974 0.09218342 1.0000\n O O11 1.0 0.6676091399999999 0.96776793 0.60876625 1.0000\n O O12 1.0 0.17841428 0.48029026 0.9078165800000003 1.0000\n O O13 1.0 0.19446341 0.4073222799999999 0.28288062000000014 1.0000\n O O14 1.0 0.7358743799999999 0.87703696 0.20563868 1.0000\n O O15 1.0 0.8055365899999996 0.5926777200000001 0.7171193800000002 1.0000\n O O16 1.0 0.26412562 0.12296304 0.79436132 1.0000\n Ce Ce1 1.0 0.41650818257999983 0.3999103564 0.27858585205 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adb95fb5-183f-45f0-a32e-bb067104f296", "mp_id": "mp-764512", "action_prompt": "Insert a Db atom in the line between atoms at indices 23 and 3, and the inserted atom must be 7.78 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Fe8B8O24\n_chemical_formula_sum \"Li5 Fe8 B8 O24\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Fe8B8O24Db\n_chemical_formula_sum \"Li5 Fe8 B8 O24 Db1\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n Db Db1 1.0 0.82469937 0.6240490419999999 0.256837962 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "582dca87-9bc5-4bd4-a7b3-b724c9e5e660", "mp_id": "mp-1190970", "action_prompt": "Insert a Sr atom in the line between atoms at indices 17 and 10, and the inserted atom must be 5.46 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Re2B14\n_chemical_formula_sum \"Dy6 Re2 B14\"\n_cell_length_a 8.09792605\n_cell_length_b 8.09792605\n_cell_length_c 9.363645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 154.74998492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8946179999999997 0.10538199999999998 0.440148 1.0000\n Dy Dy2 1.0 0.10538200000000002 0.894618 0.5598520000000001 1.0000\n Dy Dy3 1.0 0.8946179999999997 0.10538199999999998 0.05985200000000001 1.0000\n Dy Dy4 1.0 0.10538200000000002 0.894618 0.940148 1.0000\n Dy Dy5 1.0 0.24222799999999997 0.757772 0.25 1.0000\n Dy Dy6 1.0 0.757772 0.242228 0.7500000000000003 1.0000\n Re Re1 1.0 0.05316899999999975 0.9468309999999998 0.25 1.0000\n Re Re2 1.0 0.946831 0.053169 0.7500000000000003 1.0000\n B B1 1.0 0.726901 0.273099 0.4665830000000001 1.0000\n B B2 1.0 0.273099 0.726901 0.533417 1.0000\n B B3 1.0 0.726901 0.273099 0.033417 1.0000\n B B4 1.0 0.273099 0.726901 0.9665830000000002 1.0000\n B B5 1.0 0.6319559999999999 0.36804399999999987 0.150544 1.0000\n B B6 1.0 0.3680439999999998 0.631956 0.8494560000000002 1.0000\n B B7 1.0 0.6319559999999999 0.36804399999999987 0.3494560000000001 1.0000\n B B8 1.0 0.3680439999999998 0.631956 0.650544 1.0000\n B B9 1.0 0.520501 0.47949899999999995 0.09530800000000002 1.0000\n B B10 1.0 0.479499 0.520501 0.9046920000000002 1.0000\n B B11 1.0 0.520501 0.47949899999999995 0.40469200000000005 1.0000\n B B12 1.0 0.479499 0.520501 0.5953080000000002 1.0000\n B B13 1.0 0.457153 0.542847 0.25 1.0000\n B B14 1.0 0.5428469999999996 0.4571529999999998 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Re2B14Sr\n_chemical_formula_sum \"Dy6 Re2 B14 Sr1\"\n_cell_length_a 8.09792605\n_cell_length_b 8.09792605\n_cell_length_c 9.363645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 154.74998492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8946179999999997 0.10538199999999998 0.440148 1.0000\n Dy Dy2 1.0 0.10538200000000002 0.894618 0.5598520000000001 1.0000\n Dy Dy3 1.0 0.8946179999999997 0.10538199999999998 0.05985200000000001 1.0000\n Dy Dy4 1.0 0.10538200000000002 0.894618 0.940148 1.0000\n Dy Dy5 1.0 0.24222799999999997 0.757772 0.25 1.0000\n Dy Dy6 1.0 0.757772 0.242228 0.7500000000000003 1.0000\n Re Re1 1.0 0.05316899999999975 0.9468309999999998 0.25 1.0000\n Re Re2 1.0 0.946831 0.053169 0.7500000000000003 1.0000\n B B1 1.0 0.726901 0.273099 0.4665830000000001 1.0000\n B B2 1.0 0.273099 0.726901 0.533417 1.0000\n B B3 1.0 0.726901 0.273099 0.033417 1.0000\n B B4 1.0 0.273099 0.726901 0.9665830000000002 1.0000\n B B5 1.0 0.6319559999999999 0.36804399999999987 0.150544 1.0000\n B B6 1.0 0.3680439999999998 0.631956 0.8494560000000002 1.0000\n B B7 1.0 0.6319559999999999 0.36804399999999987 0.3494560000000001 1.0000\n B B8 1.0 0.3680439999999998 0.631956 0.650544 1.0000\n B B9 1.0 0.520501 0.47949899999999995 0.09530800000000002 1.0000\n B B10 1.0 0.479499 0.520501 0.9046920000000002 1.0000\n B B11 1.0 0.520501 0.47949899999999995 0.40469200000000005 1.0000\n B B12 1.0 0.479499 0.520501 0.5953080000000002 1.0000\n B B13 1.0 0.457153 0.542847 0.25 1.0000\n B B14 1.0 0.5428469999999996 0.4571529999999998 0.7500000000000003 1.0000\n Sr Sr1 1.0 0.628929808 0.37107019199999997 0.3784419000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d975028-a7ae-40b3-9c61-fa4daa265726", "mp_id": "mp-752981", "action_prompt": "Insert a Md atom in the line between atoms at indices 14 and 4, and the inserted atom must be 0.74 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe2Ni3O10\n_chemical_formula_sum \"Li3 Fe2 Ni3 O10\"\n_cell_length_a 5.048014\n_cell_length_b 5.06923991\n_cell_length_c 7.69817601\n_cell_angle_alpha 71.25298105\n_cell_angle_beta 70.93406166\n_cell_angle_gamma 79.69884346\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5190490000000001 0.762967 0.428743 1.0000\n Li Li2 1.0 0.483122 0.394561 0.215201 1.0000\n Li Li3 1.0 0.49609199999999987 0.2306329999999999 0.5996530000000001 1.0000\n Fe Fe1 1.0 0.010246000000000009 0.8908379999999998 0.6901660000000001 1.0000\n Fe Fe2 1.0 0.994922 0.10840199999999998 0.30626 1.0000\n Ni Ni1 1.0 0.49906599999999995 0.9957800000000001 0.997078 1.0000\n Ni Ni2 1.0 0.9882190000000001 0.30640600000000007 0.896792 1.0000\n Ni Ni3 1.0 0.007209999999999993 0.702979 0.097242 1.0000\n O O1 1.0 0.226634 0.959284 0.861386 1.0000\n O O2 1.0 0.770118 0.9059819999999997 0.527149 1.0000\n O O3 1.0 0.7804740000000001 0.6664299999999999 0.9530760000000001 1.0000\n O O4 1.0 0.21225900000000011 0.5606849999999998 0.667022 1.0000\n O O5 1.0 0.24454499999999993 0.7776110000000002 0.219709 1.0000\n O O6 1.0 0.752178 0.19388299999999997 0.768543 1.0000\n O O7 1.0 0.7764520000000001 0.45241300000000007 0.321386 1.0000\n O O8 1.0 0.23029800000000003 0.319788 0.069516 1.0000\n O O9 1.0 0.24362399999999995 0.106063 0.452954 1.0000\n O O10 1.0 0.759721 0.053089 0.14082 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe2Ni3O10Md\n_chemical_formula_sum \"Li3 Fe2 Ni3 O10 Md1\"\n_cell_length_a 5.048014\n_cell_length_b 5.06923991\n_cell_length_c 7.69817601\n_cell_angle_alpha 71.25298105\n_cell_angle_beta 70.93406166\n_cell_angle_gamma 79.69884346\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5190490000000001 0.762967 0.428743 1.0000\n Li Li2 1.0 0.483122 0.394561 0.215201 1.0000\n Li Li3 1.0 0.49609199999999987 0.2306329999999999 0.5996530000000001 1.0000\n Fe Fe1 1.0 0.010246000000000009 0.8908379999999998 0.6901660000000001 1.0000\n Fe Fe2 1.0 0.994922 0.10840199999999998 0.30626 1.0000\n Ni Ni1 1.0 0.49906599999999995 0.9957800000000001 0.997078 1.0000\n Ni Ni2 1.0 0.9882190000000001 0.30640600000000007 0.896792 1.0000\n Ni Ni3 1.0 0.007209999999999993 0.702979 0.097242 1.0000\n O O1 1.0 0.226634 0.959284 0.861386 1.0000\n O O2 1.0 0.770118 0.9059819999999997 0.527149 1.0000\n O O3 1.0 0.7804740000000001 0.6664299999999999 0.9530760000000001 1.0000\n O O4 1.0 0.21225900000000011 0.5606849999999998 0.667022 1.0000\n O O5 1.0 0.24454499999999993 0.7776110000000002 0.219709 1.0000\n O O6 1.0 0.752178 0.19388299999999997 0.768543 1.0000\n O O7 1.0 0.7764520000000001 0.45241300000000007 0.321386 1.0000\n O O8 1.0 0.23029800000000003 0.319788 0.069516 1.0000\n O O9 1.0 0.24362399999999995 0.106063 0.452954 1.0000\n O O10 1.0 0.759721 0.053089 0.14082 1.0000\n Md Md1 1.0 0.8618737700000002 0.31790469899999996 0.31547173399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "588d1a4d-1b87-4c5d-bc11-3a8f6a7501fe", "mp_id": "mp-1035975", "action_prompt": "Insert a Cl atom in the line between atoms at indices 6 and 13, and the inserted atom must be 4.88 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14SnO16\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14SnO16Cl\n_chemical_formula_sum \"Y1 Mg14 Sn1 O16 Cl1\"\n_cell_length_a 8.842513\n_cell_length_b 8.842513\n_cell_length_c 4.451059\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.2624440000000001 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7375560000000002 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.242849 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.757151 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.2624440000000001 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.242849 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.7375560000000002 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.757151 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.2534010000000001 0.2534010000000001 0.0 1.0000\n Mg Mg12 1.0 0.746599 0.2534010000000001 0.0 1.0000\n Mg Mg13 1.0 0.2534010000000001 0.746599 0.0 1.0000\n Mg Mg14 1.0 0.746599 0.746599 0.0 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.255597 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.22743600000000003 0.0 1.0000\n O O3 1.0 0.0 0.744403 0.0 1.0000\n O O4 1.0 0.49999999999999994 0.772564 0.0 1.0000\n O O5 1.0 0.250854 0.250854 0.4999999999999999 1.0000\n O O6 1.0 0.749146 0.250854 0.4999999999999999 1.0000\n O O7 1.0 0.250854 0.749146 0.4999999999999999 1.0000\n O O8 1.0 0.749146 0.749146 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.255597 0.0 0.0 1.0000\n O O14 1.0 0.744403 0.0 0.0 1.0000\n O O15 1.0 0.22743600000000003 0.49999999999999994 0.0 1.0000\n O O16 1.0 0.772564 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.30528725000000007 0.721199303 0.05149999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc808f6c-b91b-4ef9-a84a-8fbb7d65cc88", "mp_id": "mp-1245016", "action_prompt": "Insert a Rn atom in the line between atoms at indices 41 and 51, and the inserted atom must be 2.56 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr24Fe8O48\n_chemical_formula_sum \"Cr24 Fe8 O48\"\n_cell_length_a 10.06045022\n_cell_length_b 9.24392109\n_cell_length_c 10.80210828\n_cell_angle_alpha 89.0298009\n_cell_angle_beta 81.14865852000001\n_cell_angle_gamma 91.44994278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.308686 0.751723 0.48739499999999997 1.0000\n Cr Cr2 1.0 0.021075 0.894907 0.066301 1.0000\n Cr Cr3 1.0 0.030551 0.678023 0.29049 1.0000\n Cr Cr4 1.0 0.646522 0.349832 0.072579 1.0000\n Cr Cr5 1.0 0.740949 0.341405 0.314326 1.0000\n Cr Cr6 1.0 0.3198 0.611945 0.276654 1.0000\n Cr Cr7 1.0 0.04049900000000001 0.998023 0.561375 1.0000\n Cr Cr8 1.0 0.576227 0.737957 0.022303 1.0000\n Cr Cr9 1.0 0.11022399999999999 0.330716 0.346445 1.0000\n Cr Cr10 1.0 0.22766099999999997 0.9820939999999999 0.331175 1.0000\n Cr Cr11 1.0 0.9573749999999999 0.21819800000000003 0.062844 1.0000\n Cr Cr12 1.0 0.8274499999999998 0.768045 0.780617 1.0000\n Cr Cr13 1.0 0.524587 0.512185 0.80633 1.0000\n Cr Cr14 1.0 0.538884 0.837926 0.762902 1.0000\n Cr Cr15 1.0 0.834632 0.494535 0.54369 1.0000\n Cr Cr16 1.0 0.5145640000000001 0.273576 0.674796 1.0000\n Cr Cr17 1.0 0.9305339999999999 0.391104 0.81679 1.0000\n Cr Cr18 1.0 0.729648 0.035309 0.9526779999999999 1.0000\n Cr Cr19 1.0 0.3102299999999999 0.072429 0.637664 1.0000\n Cr Cr20 1.0 0.751352 0.81701 0.481464 1.0000\n Cr Cr21 1.0 0.944675 0.065722 0.310641 1.0000\n Cr Cr22 1.0 0.012083000000000026 0.026451000000000006 0.8295919999999999 1.0000\n Cr Cr23 1.0 0.239363 0.461936 0.611872 1.0000\n Cr Cr24 1.0 0.3941430000000001 0.31162 0.372368 1.0000\n Fe Fe1 1.0 0.224524 0.341777 0.896622 1.0000\n Fe Fe2 1.0 0.8748149999999999 0.551038 0.02514 1.0000\n Fe Fe3 1.0 0.5242019999999998 0.991971 0.268091 1.0000\n Fe Fe4 1.0 0.116356 0.718369 0.787738 1.0000\n Fe Fe5 1.0 0.547519 0.558442 0.542216 1.0000\n Fe Fe6 1.0 0.294054 0.674812 0.01158 1.0000\n Fe Fe7 1.0 0.298391 0.9939419999999999 0.900149 1.0000\n Fe Fe8 1.0 0.7632649999999999 0.801344 0.202496 1.0000\n O O1 1.0 0.133587 0.392223 0.748179 1.0000\n O O2 1.0 0.168433 0.660368 0.410368 1.0000\n O O3 1.0 0.021780000000000015 0.399602 0.976028 1.0000\n O O4 1.0 0.7535749999999999 0.431146 0.923301 1.0000\n O O5 1.0 0.444458 0.183355 0.540386 1.0000\n O O6 1.0 0.995951 0.873218 0.709991 1.0000\n O O7 1.0 0.347167 0.506381 0.921317 1.0000\n O O8 1.0 0.16958600000000001 0.806834 0.9441479999999999 1.0000\n O O9 1.0 0.8332280000000001 0.684501 0.604856 1.0000\n O O10 1.0 0.22260899999999997 0.335531 0.489627 1.0000\n O O11 1.0 0.655417 0.42872 0.665619 1.0000\n O O12 1.0 0.44264099999999995 0.637366 0.11247099999999999 1.0000\n O O13 1.0 0.232344 0.9459769999999998 0.511933 1.0000\n O O14 1.0 0.630137 0.902656 0.094528 1.0000\n O O15 1.0 0.40418799999999994 0.562271 0.43824199999999996 1.0000\n O O16 1.0 0.130854 0.109216 0.682216 1.0000\n O O17 1.0 0.042131 0.22644 0.209785 1.0000\n O O18 1.0 0.918064 0.385875 0.639597 1.0000\n O O19 1.0 0.659639 0.8905379999999999 0.346369 1.0000\n O O20 1.0 0.8839899999999999 0.8898689999999999 0.933095 1.0000\n O O21 1.0 0.9713669999999999 0.477667 0.37484999999999996 1.0000\n O O22 1.0 0.377433 0.9162279999999999 0.705829 1.0000\n O O23 1.0 0.701696 0.47309300000000004 0.43529399999999996 1.0000\n O O24 1.0 0.37052 0.122535 0.300529 1.0000\n O O25 1.0 0.285821 0.404184 0.262172 1.0000\n O O26 1.0 0.58837 0.770158 0.587745 1.0000\n O O27 1.0 0.636448 0.684922 0.8514009999999999 1.0000\n O O28 1.0 0.24327 0.658415 0.647497 1.0000\n O O29 1.0 0.5744489999999999 0.320143 0.261231 1.0000\n O O30 1.0 0.789493 0.182726 0.37544400000000006 1.0000\n O O31 1.0 0.942039 0.705635 0.129414 1.0000\n O O32 1.0 0.08505499999999998 0.119563 0.4110019999999999 1.0000\n O O33 1.0 0.813807 0.357095 0.141912 1.0000\n O O34 1.0 0.7017749999999999 0.633414 0.10616799999999998 1.0000\n O O35 1.0 0.080333 0.9039889999999999 0.24193699999999999 1.0000\n O O36 1.0 0.88205 0.956661 0.485854 1.0000\n O O37 1.0 0.35986700000000005 0.176875 0.78948 1.0000\n O O38 1.0 0.87233 0.013587 0.151433 1.0000\n O O39 1.0 0.18635699999999997 0.636254 0.166975 1.0000\n O O40 1.0 0.840306 0.719649 0.35317499999999996 1.0000\n O O41 1.0 0.435394 0.837614 0.936699 1.0000\n O O42 1.0 0.602289 0.175639 0.010356 1.0000\n O O43 1.0 0.36573599999999995 0.828849 0.310931 1.0000\n O O44 1.0 0.4100150000000001 0.44198499999999996 0.672116 1.0000\n O O45 1.0 0.938011 0.612345 0.84112 1.0000\n O O46 1.0 0.888004 0.176399 0.887387 1.0000\n O O47 1.0 0.10642699999999998 0.086723 0.9715649999999999 1.0000\n O O48 1.0 0.6979299999999998 0.949395 0.789422 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr24Fe8O48Rn\n_chemical_formula_sum \"Cr24 Fe8 O48 Rn1\"\n_cell_length_a 10.06045022\n_cell_length_b 9.24392109\n_cell_length_c 10.80210828\n_cell_angle_alpha 89.0298009\n_cell_angle_beta 81.14865852000001\n_cell_angle_gamma 91.44994278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.308686 0.751723 0.48739499999999997 1.0000\n Cr Cr2 1.0 0.021075 0.894907 0.066301 1.0000\n Cr Cr3 1.0 0.030551 0.678023 0.29049 1.0000\n Cr Cr4 1.0 0.646522 0.349832 0.072579 1.0000\n Cr Cr5 1.0 0.740949 0.341405 0.314326 1.0000\n Cr Cr6 1.0 0.3198 0.611945 0.276654 1.0000\n Cr Cr7 1.0 0.04049900000000001 0.998023 0.561375 1.0000\n Cr Cr8 1.0 0.576227 0.737957 0.022303 1.0000\n Cr Cr9 1.0 0.11022399999999999 0.330716 0.346445 1.0000\n Cr Cr10 1.0 0.22766099999999997 0.9820939999999999 0.331175 1.0000\n Cr Cr11 1.0 0.9573749999999999 0.21819800000000003 0.062844 1.0000\n Cr Cr12 1.0 0.8274499999999998 0.768045 0.780617 1.0000\n Cr Cr13 1.0 0.524587 0.512185 0.80633 1.0000\n Cr Cr14 1.0 0.538884 0.837926 0.762902 1.0000\n Cr Cr15 1.0 0.834632 0.494535 0.54369 1.0000\n Cr Cr16 1.0 0.5145640000000001 0.273576 0.674796 1.0000\n Cr Cr17 1.0 0.9305339999999999 0.391104 0.81679 1.0000\n Cr Cr18 1.0 0.729648 0.035309 0.9526779999999999 1.0000\n Cr Cr19 1.0 0.3102299999999999 0.072429 0.637664 1.0000\n Cr Cr20 1.0 0.751352 0.81701 0.481464 1.0000\n Cr Cr21 1.0 0.944675 0.065722 0.310641 1.0000\n Cr Cr22 1.0 0.012083000000000026 0.026451000000000006 0.8295919999999999 1.0000\n Cr Cr23 1.0 0.239363 0.461936 0.611872 1.0000\n Cr Cr24 1.0 0.3941430000000001 0.31162 0.372368 1.0000\n Fe Fe1 1.0 0.224524 0.341777 0.896622 1.0000\n Fe Fe2 1.0 0.8748149999999999 0.551038 0.02514 1.0000\n Fe Fe3 1.0 0.5242019999999998 0.991971 0.268091 1.0000\n Fe Fe4 1.0 0.116356 0.718369 0.787738 1.0000\n Fe Fe5 1.0 0.547519 0.558442 0.542216 1.0000\n Fe Fe6 1.0 0.294054 0.674812 0.01158 1.0000\n Fe Fe7 1.0 0.298391 0.9939419999999999 0.900149 1.0000\n Fe Fe8 1.0 0.7632649999999999 0.801344 0.202496 1.0000\n O O1 1.0 0.133587 0.392223 0.748179 1.0000\n O O2 1.0 0.168433 0.660368 0.410368 1.0000\n O O3 1.0 0.021780000000000015 0.399602 0.976028 1.0000\n O O4 1.0 0.7535749999999999 0.431146 0.923301 1.0000\n O O5 1.0 0.444458 0.183355 0.540386 1.0000\n O O6 1.0 0.995951 0.873218 0.709991 1.0000\n O O7 1.0 0.347167 0.506381 0.921317 1.0000\n O O8 1.0 0.16958600000000001 0.806834 0.9441479999999999 1.0000\n O O9 1.0 0.8332280000000001 0.684501 0.604856 1.0000\n O O10 1.0 0.22260899999999997 0.335531 0.489627 1.0000\n O O11 1.0 0.655417 0.42872 0.665619 1.0000\n O O12 1.0 0.44264099999999995 0.637366 0.11247099999999999 1.0000\n O O13 1.0 0.232344 0.9459769999999998 0.511933 1.0000\n O O14 1.0 0.630137 0.902656 0.094528 1.0000\n O O15 1.0 0.40418799999999994 0.562271 0.43824199999999996 1.0000\n O O16 1.0 0.130854 0.109216 0.682216 1.0000\n O O17 1.0 0.042131 0.22644 0.209785 1.0000\n O O18 1.0 0.918064 0.385875 0.639597 1.0000\n O O19 1.0 0.659639 0.8905379999999999 0.346369 1.0000\n O O20 1.0 0.8839899999999999 0.8898689999999999 0.933095 1.0000\n O O21 1.0 0.9713669999999999 0.477667 0.37484999999999996 1.0000\n O O22 1.0 0.377433 0.9162279999999999 0.705829 1.0000\n O O23 1.0 0.701696 0.47309300000000004 0.43529399999999996 1.0000\n O O24 1.0 0.37052 0.122535 0.300529 1.0000\n O O25 1.0 0.285821 0.404184 0.262172 1.0000\n O O26 1.0 0.58837 0.770158 0.587745 1.0000\n O O27 1.0 0.636448 0.684922 0.8514009999999999 1.0000\n O O28 1.0 0.24327 0.658415 0.647497 1.0000\n O O29 1.0 0.5744489999999999 0.320143 0.261231 1.0000\n O O30 1.0 0.789493 0.182726 0.37544400000000006 1.0000\n O O31 1.0 0.942039 0.705635 0.129414 1.0000\n O O32 1.0 0.08505499999999998 0.119563 0.4110019999999999 1.0000\n O O33 1.0 0.813807 0.357095 0.141912 1.0000\n O O34 1.0 0.7017749999999999 0.633414 0.10616799999999998 1.0000\n O O35 1.0 0.080333 0.9039889999999999 0.24193699999999999 1.0000\n O O36 1.0 0.88205 0.956661 0.485854 1.0000\n O O37 1.0 0.35986700000000005 0.176875 0.78948 1.0000\n O O38 1.0 0.87233 0.013587 0.151433 1.0000\n O O39 1.0 0.18635699999999997 0.636254 0.166975 1.0000\n O O40 1.0 0.840306 0.719649 0.35317499999999996 1.0000\n O O41 1.0 0.435394 0.837614 0.936699 1.0000\n O O42 1.0 0.602289 0.175639 0.010356 1.0000\n O O43 1.0 0.36573599999999995 0.828849 0.310931 1.0000\n O O44 1.0 0.4100150000000001 0.44198499999999996 0.672116 1.0000\n O O45 1.0 0.938011 0.612345 0.84112 1.0000\n O O46 1.0 0.888004 0.176399 0.887387 1.0000\n O O47 1.0 0.10642699999999998 0.086723 0.9715649999999999 1.0000\n O O48 1.0 0.6979299999999998 0.949395 0.789422 1.0000\n Rn Rn1 1.0 0.389938393 0.47577851399999993 0.6018244039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "140c1437-0bba-40ce-99f9-7bab2e46c5ce", "mp_id": "mp-762067", "action_prompt": "Insert a H atom in the line between atoms at indices 28 and 40, and the inserted atom must be 4.52 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti6V6Sb4O32\n_chemical_formula_sum \"Li8 Ti6 V6 Sb4 O32\"\n_cell_length_a 6.0189181\n_cell_length_b 10.36298234\n_cell_length_c 10.54535638\n_cell_angle_alpha 89.79099985000002\n_cell_angle_beta 89.60494715999998\n_cell_angle_gamma 89.75839587\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.99911 0.333799 0.892005 1.0000\n Li Li2 1.0 0.49913 0.833842 0.89204 1.0000\n Li Li3 1.0 0.501543 0.49950600000000006 0.9932320000000001 1.0000\n Li Li4 1.0 0.0015839999999999988 0.999505 0.993214 1.0000\n Li Li5 1.0 0.007918 0.9999640000000001 0.4948330000000001 1.0000\n Li Li6 1.0 0.507902 0.499914 0.49482199999999993 1.0000\n Li Li7 1.0 0.497848 0.16761 0.38975000000000004 1.0000\n Li Li8 1.0 0.9978580000000001 0.667574 0.389694 1.0000\n Ti Ti1 1.0 0.762578 0.416662 0.223411 1.0000\n Ti Ti2 1.0 0.262611 0.916671 0.223447 1.0000\n Ti Ti3 1.0 0.0042130000000000015 0.173109 0.222976 1.0000\n Ti Ti4 1.0 0.504231 0.673088 0.22298900000000002 1.0000\n Ti Ti5 1.0 0.262364 0.085912 0.727456 1.0000\n Ti Ti6 1.0 0.762465 0.585867 0.727418 1.0000\n V V1 1.0 0.744669 0.915127 0.213255 1.0000\n V V2 1.0 0.008275 0.826388 0.719834 1.0000\n V V3 1.0 0.245132 0.584029 0.713568 1.0000\n V V4 1.0 0.244679 0.41511600000000004 0.213227 1.0000\n V V5 1.0 0.508194 0.326371 0.719777 1.0000\n V V6 1.0 0.744932 0.084066 0.71355 1.0000\n Sb Sb1 1.0 0.003516999999999999 0.33308 0.516282 1.0000\n Sb Sb2 1.0 0.503547 0.833176 0.516262 1.0000\n Sb Sb3 1.0 0.501143 0.167842 0.014903 1.0000\n Sb Sb4 1.0 0.0011439999999999996 0.667876 0.014945000000000002 1.0000\n O O1 1.0 0.734074 0.42117799999999994 0.606449 1.0000\n O O2 1.0 0.234065 0.921152 0.606435 1.0000\n O O3 1.0 0.7679190000000001 0.255964 0.318096 1.0000\n O O4 1.0 0.267931 0.755977 0.318136 1.0000\n O O5 1.0 0.984703 0.328695 0.11159100000000001 1.0000\n O O6 1.0 0.484695 0.8287010000000001 0.11161300000000002 1.0000\n O O7 1.0 0.007485000000000003 0.002296 0.311156 1.0000\n O O8 1.0 0.507466 0.502294 0.311169 1.0000\n O O9 1.0 0.506995 0.498857 0.8109520000000001 1.0000\n O O10 1.0 0.0070579999999999974 0.998835 0.8109210000000001 1.0000\n O O11 1.0 0.9981820000000001 0.156938 0.607195 1.0000\n O O12 1.0 0.49817700000000004 0.656924 0.607173 1.0000\n O O13 1.0 0.989653 0.4924 0.313947 1.0000\n O O14 1.0 0.489647 0.9924000000000001 0.313979 1.0000\n O O15 1.0 0.230875 0.249174 0.314751 1.0000\n O O16 1.0 0.730907 0.749161 0.314734 1.0000\n O O17 1.0 0.231974 0.077596 0.105079 1.0000\n O O18 1.0 0.731953 0.577614 0.105072 1.0000\n O O19 1.0 0.274729 0.41829200000000005 0.610742 1.0000\n O O20 1.0 0.7746130000000001 0.918363 0.610814 1.0000\n O O21 1.0 0.263968 0.243055 0.819184 1.0000\n O O22 1.0 0.76391 0.743043 0.819163 1.0000\n O O23 1.0 0.49276 0.008686 0.817223 1.0000\n O O24 1.0 0.992783 0.508586 0.817111 1.0000\n O O25 1.0 0.484918 0.167724 0.611325 1.0000\n O O26 1.0 0.985196 0.667649 0.611432 1.0000\n O O27 1.0 0.500115 0.343695 0.107533 1.0000\n O O28 1.0 0.00013600000000000054 0.843688 0.107538 1.0000\n O O29 1.0 0.726659 0.253906 0.8141690000000001 1.0000\n O O30 1.0 0.226636 0.75394 0.8143250000000001 1.0000\n O O31 1.0 0.766484 0.07869 0.106905 1.0000\n O O32 1.0 0.2664540000000001 0.578734 0.106881 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti6V6Sb4O32H\n_chemical_formula_sum \"Li8 Ti6 V6 Sb4 O32 H1\"\n_cell_length_a 6.0189181\n_cell_length_b 10.36298234\n_cell_length_c 10.54535638\n_cell_angle_alpha 89.79099985000002\n_cell_angle_beta 89.60494715999998\n_cell_angle_gamma 89.75839587\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.99911 0.333799 0.892005 1.0000\n Li Li2 1.0 0.49913 0.833842 0.89204 1.0000\n Li Li3 1.0 0.501543 0.49950600000000006 0.9932320000000001 1.0000\n Li Li4 1.0 0.0015839999999999988 0.999505 0.993214 1.0000\n Li Li5 1.0 0.007918 0.9999640000000001 0.4948330000000001 1.0000\n Li Li6 1.0 0.507902 0.499914 0.49482199999999993 1.0000\n Li Li7 1.0 0.497848 0.16761 0.38975000000000004 1.0000\n Li Li8 1.0 0.9978580000000001 0.667574 0.389694 1.0000\n Ti Ti1 1.0 0.762578 0.416662 0.223411 1.0000\n Ti Ti2 1.0 0.262611 0.916671 0.223447 1.0000\n Ti Ti3 1.0 0.0042130000000000015 0.173109 0.222976 1.0000\n Ti Ti4 1.0 0.504231 0.673088 0.22298900000000002 1.0000\n Ti Ti5 1.0 0.262364 0.085912 0.727456 1.0000\n Ti Ti6 1.0 0.762465 0.585867 0.727418 1.0000\n V V1 1.0 0.744669 0.915127 0.213255 1.0000\n V V2 1.0 0.008275 0.826388 0.719834 1.0000\n V V3 1.0 0.245132 0.584029 0.713568 1.0000\n V V4 1.0 0.244679 0.41511600000000004 0.213227 1.0000\n V V5 1.0 0.508194 0.326371 0.719777 1.0000\n V V6 1.0 0.744932 0.084066 0.71355 1.0000\n Sb Sb1 1.0 0.003516999999999999 0.33308 0.516282 1.0000\n Sb Sb2 1.0 0.503547 0.833176 0.516262 1.0000\n Sb Sb3 1.0 0.501143 0.167842 0.014903 1.0000\n Sb Sb4 1.0 0.0011439999999999996 0.667876 0.014945000000000002 1.0000\n O O1 1.0 0.734074 0.42117799999999994 0.606449 1.0000\n O O2 1.0 0.234065 0.921152 0.606435 1.0000\n O O3 1.0 0.7679190000000001 0.255964 0.318096 1.0000\n O O4 1.0 0.267931 0.755977 0.318136 1.0000\n O O5 1.0 0.984703 0.328695 0.11159100000000001 1.0000\n O O6 1.0 0.484695 0.8287010000000001 0.11161300000000002 1.0000\n O O7 1.0 0.007485000000000003 0.002296 0.311156 1.0000\n O O8 1.0 0.507466 0.502294 0.311169 1.0000\n O O9 1.0 0.506995 0.498857 0.8109520000000001 1.0000\n O O10 1.0 0.0070579999999999974 0.998835 0.8109210000000001 1.0000\n O O11 1.0 0.9981820000000001 0.156938 0.607195 1.0000\n O O12 1.0 0.49817700000000004 0.656924 0.607173 1.0000\n O O13 1.0 0.989653 0.4924 0.313947 1.0000\n O O14 1.0 0.489647 0.9924000000000001 0.313979 1.0000\n O O15 1.0 0.230875 0.249174 0.314751 1.0000\n O O16 1.0 0.730907 0.749161 0.314734 1.0000\n O O17 1.0 0.231974 0.077596 0.105079 1.0000\n O O18 1.0 0.731953 0.577614 0.105072 1.0000\n O O19 1.0 0.274729 0.41829200000000005 0.610742 1.0000\n O O20 1.0 0.7746130000000001 0.918363 0.610814 1.0000\n O O21 1.0 0.263968 0.243055 0.819184 1.0000\n O O22 1.0 0.76391 0.743043 0.819163 1.0000\n O O23 1.0 0.49276 0.008686 0.817223 1.0000\n O O24 1.0 0.992783 0.508586 0.817111 1.0000\n O O25 1.0 0.484918 0.167724 0.611325 1.0000\n O O26 1.0 0.985196 0.667649 0.611432 1.0000\n O O27 1.0 0.500115 0.343695 0.107533 1.0000\n O O28 1.0 0.00013600000000000054 0.843688 0.107538 1.0000\n O O29 1.0 0.726659 0.253906 0.8141690000000001 1.0000\n O O30 1.0 0.226636 0.75394 0.8143250000000001 1.0000\n O O31 1.0 0.766484 0.07869 0.106905 1.0000\n O O32 1.0 0.2664540000000001 0.578734 0.106881 1.0000\n H H1 1.0 0.33509787300000005 0.11199656300000002 0.105971144 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f3bfe6-e40c-4d3d-92ae-f95c09055397", "mp_id": "mp-1175286", "action_prompt": "Insert a Nh atom in the line between atoms at indices 11 and 15, and the inserted atom must be 3.22 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li7Mn4CoO12\n_chemical_formula_sum \"Li7 Mn4 Co1 O12\"\n_cell_length_a 3.011831\n_cell_length_b 7.836913590000001\n_cell_length_c 10.1632771\n_cell_angle_alpha 111.10427026\n_cell_angle_beta 91.87023879000002\n_cell_angle_gamma 96.39365554999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.167976 0.3300909999999999 0.9034959999999997 1.0000\n Li Li2 1.0 0.812549 0.6629520000000003 0.592938 1.0000\n Li Li3 1.0 0.495605 0.9984050000000003 0.251154 1.0000\n Li Li4 1.0 0.831379 0.664664 0.078297 1.0000\n Li Li5 1.0 0.514886 0.012342999999999925 0.7487939999999997 1.0000\n Li Li6 1.0 0.1795 0.339975 0.423965 1.0000\n Li Li7 1.0 0.649945 0.32798000000000016 0.673833 1.0000\n Mn Mn1 1.0 0.9948069999999999 0.9939019999999998 0.9957019999999999 1.0000\n Mn Mn2 1.0 0.010639999999999978 0.013344999999999961 0.5064729999999998 1.0000\n Mn Mn3 1.0 0.34767400000000004 0.6702740000000004 0.333145 1.0000\n Mn Mn4 1.0 0.667792 0.331263 0.16623999999999997 1.0000\n Co Co1 1.0 0.31676699999999997 0.6512059999999998 0.8256779999999997 1.0000\n O O1 1.0 0.616341 0.1677009999999999 0.9660619999999998 1.0000\n O O2 1.0 0.266825 0.522297 0.6438409999999999 1.0000\n O O3 1.0 0.956933 0.8364110000000003 0.302326 1.0000\n O O4 1.0 0.283581 0.501379 0.136021 1.0000\n O O5 1.0 0.9384749999999998 0.8275449999999999 0.7997219999999999 1.0000\n O O6 1.0 0.547631 0.14777700000000007 0.465833 1.0000\n O O7 1.0 0.726715 0.514043 0.870699 1.0000\n O O8 1.0 0.46090500000000006 0.8523350000000003 0.5296569999999999 1.0000\n O O9 1.0 0.04308199999999999 0.159821 0.19815 1.0000\n O O10 1.0 0.3811379999999999 0.822421 0.02287 1.0000\n O O11 1.0 0.06901599999999997 0.15299400000000002 0.695124 1.0000\n O O12 1.0 0.719836 0.49887399999999993 0.36997899999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li7Mn4CoO12Nh\n_chemical_formula_sum \"Li7 Mn4 Co1 O12 Nh1\"\n_cell_length_a 3.011831\n_cell_length_b 7.836913590000001\n_cell_length_c 10.1632771\n_cell_angle_alpha 111.10427026\n_cell_angle_beta 91.87023879000002\n_cell_angle_gamma 96.39365554999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.167976 0.3300909999999999 0.9034959999999997 1.0000\n Li Li2 1.0 0.812549 0.6629520000000003 0.592938 1.0000\n Li Li3 1.0 0.495605 0.9984050000000003 0.251154 1.0000\n Li Li4 1.0 0.831379 0.664664 0.078297 1.0000\n Li Li5 1.0 0.514886 0.012342999999999925 0.7487939999999997 1.0000\n Li Li6 1.0 0.1795 0.339975 0.423965 1.0000\n Li Li7 1.0 0.649945 0.32798000000000016 0.673833 1.0000\n Mn Mn1 1.0 0.9948069999999999 0.9939019999999998 0.9957019999999999 1.0000\n Mn Mn2 1.0 0.010639999999999978 0.013344999999999961 0.5064729999999998 1.0000\n Mn Mn3 1.0 0.34767400000000004 0.6702740000000004 0.333145 1.0000\n Mn Mn4 1.0 0.667792 0.331263 0.16623999999999997 1.0000\n Co Co1 1.0 0.31676699999999997 0.6512059999999998 0.8256779999999997 1.0000\n O O1 1.0 0.616341 0.1677009999999999 0.9660619999999998 1.0000\n O O2 1.0 0.266825 0.522297 0.6438409999999999 1.0000\n O O3 1.0 0.956933 0.8364110000000003 0.302326 1.0000\n O O4 1.0 0.283581 0.501379 0.136021 1.0000\n O O5 1.0 0.9384749999999998 0.8275449999999999 0.7997219999999999 1.0000\n O O6 1.0 0.547631 0.14777700000000007 0.465833 1.0000\n O O7 1.0 0.726715 0.514043 0.870699 1.0000\n O O8 1.0 0.46090500000000006 0.8523350000000003 0.5296569999999999 1.0000\n O O9 1.0 0.04308199999999999 0.159821 0.19815 1.0000\n O O10 1.0 0.3811379999999999 0.822421 0.02287 1.0000\n O O11 1.0 0.06901599999999997 0.15299400000000002 0.695124 1.0000\n O O12 1.0 0.719836 0.49887399999999993 0.36997899999999995 1.0000\n Nh Nh1 1.0 0.300771348 0.5789893859999999 0.49326332599999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "069b88f7-7280-4ab9-8ef4-a59f2743a078", "mp_id": "mp-768283", "action_prompt": "Insert a H atom in the line between atoms at indices 24 and 2, and the inserted atom must be 2.22 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2As4H12O22\n_chemical_formula_sum \"U2 As4 H12 O22\"\n_cell_length_a 8.08597326\n_cell_length_b 8.08597326\n_cell_length_c 9.104081889999998\n_cell_angle_alpha 62.303679679999995\n_cell_angle_beta 62.303679679999995\n_cell_angle_gamma 68.58412281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.6579129999999999 0.34208700000000036 0.7499999999999997 1.0000\n U U2 1.0 0.3420869999999998 0.6579130000000003 0.24999999999999992 1.0000\n As As1 1.0 0.8107770000000002 0.8120570000000004 0.442498 1.0000\n As As2 1.0 0.8120570000000003 0.8107770000000001 0.9424979999999997 1.0000\n As As3 1.0 0.18794299999999997 0.18922300000000009 0.05750199999999998 1.0000\n As As4 1.0 0.18922300000000009 0.18794300000000022 0.5575019999999997 1.0000\n H H1 1.0 0.3420320000000001 0.684624 0.8252689999999997 1.0000\n H H2 1.0 0.0013650000000000528 0.790718 0.08210699999999996 1.0000\n H H3 1.0 0.3153759999999999 0.6579680000000003 0.6747309999999996 1.0000\n H H4 1.0 0.6398339999999998 0.8389110000000003 0.2819749999999998 1.0000\n H H5 1.0 0.16108900000000004 0.360166 0.218025 1.0000\n H H6 1.0 0.20928199999999975 0.9986350000000006 0.41789299999999985 1.0000\n H H7 1.0 0.7907179999999999 0.0013650000000000018 0.582107 1.0000\n H H8 1.0 0.838911 0.6398339999999999 0.781975 1.0000\n H H9 1.0 0.36016599999999993 0.16108899999999998 0.718025 1.0000\n H H10 1.0 0.684624 0.3420320000000001 0.3252689999999999 1.0000\n H H11 1.0 0.998635 0.209282 0.917893 1.0000\n H H12 1.0 0.6579680000000001 0.3153760000000001 0.17473099999999991 1.0000\n O O1 1.0 0.25891599999999976 0.9857420000000006 0.21251099999999992 1.0000\n O O2 1.0 0.76243 0.6375510000000004 0.6488539999999997 1.0000\n O O3 1.0 0.38854399999999994 0.7013100000000001 0.02172699999999999 1.0000\n O O4 1.0 0.014257999999999991 0.7410840000000002 0.2874889999999999 1.0000\n O O5 1.0 0.625825 0.9005960000000003 0.3631619999999999 1.0000\n O O6 1.0 0.010388999999999777 0.8328300000000006 0.956697 1.0000\n O O7 1.0 0.3902980000000001 0.609702 0.7499999999999997 1.0000\n O O8 1.0 0.1671699999999998 0.9896110000000006 0.543303 1.0000\n O O9 1.0 0.7013099999999999 0.3885440000000003 0.521727 1.0000\n O O10 1.0 0.09940399999999998 0.37417500000000004 0.1368379999999999 1.0000\n O O11 1.0 0.637551 0.76243 0.148854 1.0000\n O O12 1.0 0.36244900000000013 0.23757000000000017 0.8511459999999996 1.0000\n O O13 1.0 0.9005959999999998 0.625825 0.863162 1.0000\n O O14 1.0 0.29869000000000007 0.611456 0.47827299999999984 1.0000\n O O15 1.0 0.8328299999999998 0.010389000000000015 0.456697 1.0000\n O O16 1.0 0.6097020000000003 0.39029800000000014 0.24999999999999992 1.0000\n O O17 1.0 0.989611 0.16717 0.04330299999999998 1.0000\n O O18 1.0 0.374175 0.099404 0.636838 1.0000\n O O19 1.0 0.985742 0.258916 0.712511 1.0000\n O O20 1.0 0.6114560000000002 0.2986900000000002 0.9782729999999996 1.0000\n O O21 1.0 0.2375700000000001 0.362449 0.35114599999999985 1.0000\n O O22 1.0 0.741084 0.014257999999999988 0.787489 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2As4H12O22H\n_chemical_formula_sum \"U2 As4 H13 O22\"\n_cell_length_a 8.08597326\n_cell_length_b 8.08597326\n_cell_length_c 9.104081889999998\n_cell_angle_alpha 62.303679679999995\n_cell_angle_beta 62.303679679999995\n_cell_angle_gamma 68.58412281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.6579129999999999 0.34208700000000036 0.7499999999999997 1.0000\n U U2 1.0 0.3420869999999998 0.6579130000000003 0.24999999999999992 1.0000\n As As1 1.0 0.8107770000000002 0.8120570000000004 0.442498 1.0000\n As As2 1.0 0.8120570000000003 0.8107770000000001 0.9424979999999997 1.0000\n As As3 1.0 0.18794299999999997 0.18922300000000009 0.05750199999999998 1.0000\n As As4 1.0 0.18922300000000009 0.18794300000000022 0.5575019999999997 1.0000\n H H1 1.0 0.3420320000000001 0.684624 0.8252689999999997 1.0000\n H H2 1.0 0.0013650000000000528 0.790718 0.08210699999999996 1.0000\n H H3 1.0 0.3153759999999999 0.6579680000000003 0.6747309999999996 1.0000\n H H4 1.0 0.6398339999999998 0.8389110000000003 0.2819749999999998 1.0000\n H H5 1.0 0.16108900000000004 0.360166 0.218025 1.0000\n H H6 1.0 0.20928199999999975 0.9986350000000006 0.41789299999999985 1.0000\n H H7 1.0 0.7907179999999999 0.0013650000000000018 0.582107 1.0000\n H H8 1.0 0.838911 0.6398339999999999 0.781975 1.0000\n H H9 1.0 0.36016599999999993 0.16108899999999998 0.718025 1.0000\n H H10 1.0 0.684624 0.3420320000000001 0.3252689999999999 1.0000\n H H11 1.0 0.998635 0.209282 0.917893 1.0000\n H H12 1.0 0.6579680000000001 0.3153760000000001 0.17473099999999991 1.0000\n O O1 1.0 0.25891599999999976 0.9857420000000006 0.21251099999999992 1.0000\n O O2 1.0 0.76243 0.6375510000000004 0.6488539999999997 1.0000\n O O3 1.0 0.38854399999999994 0.7013100000000001 0.02172699999999999 1.0000\n O O4 1.0 0.014257999999999991 0.7410840000000002 0.2874889999999999 1.0000\n O O5 1.0 0.625825 0.9005960000000003 0.3631619999999999 1.0000\n O O6 1.0 0.010388999999999777 0.8328300000000006 0.956697 1.0000\n O O7 1.0 0.3902980000000001 0.609702 0.7499999999999997 1.0000\n O O8 1.0 0.1671699999999998 0.9896110000000006 0.543303 1.0000\n O O9 1.0 0.7013099999999999 0.3885440000000003 0.521727 1.0000\n O O10 1.0 0.09940399999999998 0.37417500000000004 0.1368379999999999 1.0000\n O O11 1.0 0.637551 0.76243 0.148854 1.0000\n O O12 1.0 0.36244900000000013 0.23757000000000017 0.8511459999999996 1.0000\n O O13 1.0 0.9005959999999998 0.625825 0.863162 1.0000\n O O14 1.0 0.29869000000000007 0.611456 0.47827299999999984 1.0000\n O O15 1.0 0.8328299999999998 0.010389000000000015 0.456697 1.0000\n O O16 1.0 0.6097020000000003 0.39029800000000014 0.24999999999999992 1.0000\n O O17 1.0 0.989611 0.16717 0.04330299999999998 1.0000\n O O18 1.0 0.374175 0.099404 0.636838 1.0000\n O O19 1.0 0.985742 0.258916 0.712511 1.0000\n O O20 1.0 0.6114560000000002 0.2986900000000002 0.9782729999999996 1.0000\n O O21 1.0 0.2375700000000001 0.362449 0.35114599999999985 1.0000\n O O22 1.0 0.741084 0.014257999999999988 0.787489 1.0000\n H H13 1.0 0.6493130640000001 0.7343526800000002 0.560578768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24eb9ec7-f73f-4e6f-8df7-d144d476c636", "mp_id": "mp-774074", "action_prompt": "Insert a Bh atom in the line between atoms at indices 16 and 3, and the inserted atom must be 5.44 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Sb8O22\n_chemical_formula_sum \"Na4 Sb8 O22\"\n_cell_length_a 10.5889115\n_cell_length_b 10.5889115\n_cell_length_c 7.26848624\n_cell_angle_alpha 85.04279527\n_cell_angle_beta 85.04279527\n_cell_angle_gamma 42.32207167000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9907000000000002 0.9580589999999997 0.780641 1.0000\n Na Na2 1.0 0.2664000000000001 0.261941 0.563392 1.0000\n Na Na3 1.0 0.7380590000000001 0.7336 0.436608 1.0000\n Na Na4 1.0 0.041941 0.009299999999999996 0.219359 1.0000\n Sb Sb1 1.0 0.42732200000000004 0.424194 0.11374299999999998 1.0000\n Sb Sb2 1.0 0.4314520000000004 0.4295289999999998 0.592942 1.0000\n Sb Sb3 1.0 0.587765 0.06763999999999999 0.931454 1.0000\n Sb Sb4 1.0 0.07039300000000007 0.5845579999999999 0.9320859999999997 1.0000\n Sb Sb5 1.0 0.4154420000000002 0.9296069999999996 0.067914 1.0000\n Sb Sb6 1.0 0.9323600000000001 0.41223499999999996 0.068546 1.0000\n Sb Sb7 1.0 0.5704710000000003 0.5685479999999997 0.40705799999999986 1.0000\n Sb Sb8 1.0 0.575806 0.5726779999999999 0.886257 1.0000\n O O1 1.0 0.479736 0.4770459999999999 0.840337 1.0000\n O O2 1.0 0.672757 0.156645 0.062118 1.0000\n O O3 1.0 0.1595690000000002 0.670568 0.06163399999999998 1.0000\n O O4 1.0 0.381876 0.3820589999999998 0.364842 1.0000\n O O5 1.0 0.562815 0.17563099999999995 0.680627 1.0000\n O O6 1.0 0.17680100000000007 0.564679 0.68209 1.0000\n O O7 1.0 0.33548100000000025 0.3330529999999998 0.009267 1.0000\n O O8 1.0 0.8485719999999991 0.845792 0.848354 1.0000\n O O9 1.0 0.9723180000000002 0.5584819999999999 0.164053 1.0000\n O O10 1.0 0.5604390000000004 0.9706289999999996 0.16405499999999998 1.0000\n O O11 1.0 0.029371000000000102 0.4395609999999998 0.8359449999999998 1.0000\n O O12 1.0 0.4415180000000002 0.027682000000000005 0.8359469999999997 1.0000\n O O13 1.0 0.154208 0.151428 0.15164599999999992 1.0000\n O O14 1.0 0.6669470000000002 0.664519 0.990733 1.0000\n O O15 1.0 0.43532100000000057 0.8231989999999997 0.31791 1.0000\n O O16 1.0 0.8243690000000001 0.43718500000000005 0.31937299999999996 1.0000\n O O17 1.0 0.6179410000000002 0.6181239999999998 0.635158 1.0000\n O O18 1.0 0.8433550000000002 0.327243 0.937882 1.0000\n O O19 1.0 0.3294320000000001 0.840431 0.938366 1.0000\n O O20 1.0 0.5229540000000003 0.520264 0.159663 1.0000\n O O21 1.0 0.675178 0.32482199999999994 0.4999999999999999 1.0000\n O O22 1.0 0.326093 0.673907 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Sb8O22Bh\n_chemical_formula_sum \"Na4 Sb8 O22 Bh1\"\n_cell_length_a 10.5889115\n_cell_length_b 10.5889115\n_cell_length_c 7.26848624\n_cell_angle_alpha 85.04279527\n_cell_angle_beta 85.04279527\n_cell_angle_gamma 42.32207167000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9907000000000002 0.9580589999999997 0.780641 1.0000\n Na Na2 1.0 0.2664000000000001 0.261941 0.563392 1.0000\n Na Na3 1.0 0.7380590000000001 0.7336 0.436608 1.0000\n Na Na4 1.0 0.041941 0.009299999999999996 0.219359 1.0000\n Sb Sb1 1.0 0.42732200000000004 0.424194 0.11374299999999998 1.0000\n Sb Sb2 1.0 0.4314520000000004 0.4295289999999998 0.592942 1.0000\n Sb Sb3 1.0 0.587765 0.06763999999999999 0.931454 1.0000\n Sb Sb4 1.0 0.07039300000000007 0.5845579999999999 0.9320859999999997 1.0000\n Sb Sb5 1.0 0.4154420000000002 0.9296069999999996 0.067914 1.0000\n Sb Sb6 1.0 0.9323600000000001 0.41223499999999996 0.068546 1.0000\n Sb Sb7 1.0 0.5704710000000003 0.5685479999999997 0.40705799999999986 1.0000\n Sb Sb8 1.0 0.575806 0.5726779999999999 0.886257 1.0000\n O O1 1.0 0.479736 0.4770459999999999 0.840337 1.0000\n O O2 1.0 0.672757 0.156645 0.062118 1.0000\n O O3 1.0 0.1595690000000002 0.670568 0.06163399999999998 1.0000\n O O4 1.0 0.381876 0.3820589999999998 0.364842 1.0000\n O O5 1.0 0.562815 0.17563099999999995 0.680627 1.0000\n O O6 1.0 0.17680100000000007 0.564679 0.68209 1.0000\n O O7 1.0 0.33548100000000025 0.3330529999999998 0.009267 1.0000\n O O8 1.0 0.8485719999999991 0.845792 0.848354 1.0000\n O O9 1.0 0.9723180000000002 0.5584819999999999 0.164053 1.0000\n O O10 1.0 0.5604390000000004 0.9706289999999996 0.16405499999999998 1.0000\n O O11 1.0 0.029371000000000102 0.4395609999999998 0.8359449999999998 1.0000\n O O12 1.0 0.4415180000000002 0.027682000000000005 0.8359469999999997 1.0000\n O O13 1.0 0.154208 0.151428 0.15164599999999992 1.0000\n O O14 1.0 0.6669470000000002 0.664519 0.990733 1.0000\n O O15 1.0 0.43532100000000057 0.8231989999999997 0.31791 1.0000\n O O16 1.0 0.8243690000000001 0.43718500000000005 0.31937299999999996 1.0000\n O O17 1.0 0.6179410000000002 0.6181239999999998 0.635158 1.0000\n O O18 1.0 0.8433550000000002 0.327243 0.937882 1.0000\n O O19 1.0 0.3294320000000001 0.840431 0.938366 1.0000\n O O20 1.0 0.5229540000000003 0.520264 0.159663 1.0000\n O O21 1.0 0.675178 0.32482199999999994 0.4999999999999999 1.0000\n O O22 1.0 0.326093 0.673907 0.4999999999999999 1.0000\n Bh Bh1 1.0 0.20705805799999993 0.06202692699999998 0.36558095599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be1fe1b1-2004-45b4-b4ca-caf67c4c3319", "mp_id": "mp-773086", "action_prompt": "Insert a Ni atom in the line between atoms at indices 1 and 24, and the inserted atom must be 0.34 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16\"\n_cell_length_a 6.24481563\n_cell_length_b 10.52200863\n_cell_length_c 6.244511720000001\n_cell_angle_alpha 72.82187626\n_cell_angle_beta 60.02867977\n_cell_angle_gamma 72.82830686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250009 0.250012 0.249989 1.0000\n Li Li2 1.0 0.7500149999999999 0.749983 0.749996 1.0000\n Li Li3 1.0 0.750041 0.749969 0.249995 1.0000\n Li Li4 1.0 0.24998199999999987 0.250025 0.749993 1.0000\n Li Li5 1.0 0.2500030000000001 0.7499639999999997 0.750031 1.0000\n Li Li6 1.0 0.7499989999999997 0.250039 0.249955 1.0000\n Li Li7 1.0 0.7500000000000002 0.250021 0.750001 1.0000\n Li Li8 1.0 0.249999 0.74998 0.24999599999999997 1.0000\n Mn Mn1 1.0 0.49999599999999994 0.4999990000000001 8e-06 1.0000\n Mn Mn2 1.0 0.999999 0.49999399999999994 0.500012 1.0000\n Mn Mn3 1.0 4.999999999988365e-06 0.49999899999999997 0.999998 1.0000\n Mn Mn4 1.0 0.999987 2.9999999999971147e-06 0.500008 1.0000\n Mn Mn5 1.0 0.499984 9.000000000000002e-06 1.8e-05 1.0000\n Mn Mn6 1.0 0.500007 0.9999909999999999 0.500008 1.0000\n Sb Sb1 1.0 0.4999980000000001 0.500004 0.500001 1.0000\n Sb Sb2 1.0 9.999999999905615e-07 0.999997 0.0 1.0000\n O O1 1.0 0.367741 0.897476 0.365713 1.0000\n O O2 1.0 0.8677489999999999 0.397396 0.8659669999999999 1.0000\n O O3 1.0 0.13223599999999996 0.602601 0.134051 1.0000\n O O4 1.0 0.632239 0.102527 0.634296 1.0000\n O O5 1.0 0.847152 0.380896 0.386204 1.0000\n O O6 1.0 0.3471869999999999 0.8809300000000001 0.8862429999999999 1.0000\n O O7 1.0 0.38605799999999996 0.38094799999999995 0.847005 1.0000\n O O8 1.0 0.8860879999999999 0.880959 0.346993 1.0000\n O O9 1.0 0.8861259999999999 0.8804420000000001 0.886493 1.0000\n O O10 1.0 0.386211 0.3804089999999999 0.386491 1.0000\n O O11 1.0 0.6528120000000001 0.119073 0.113756 1.0000\n O O12 1.0 0.1528520000000001 0.619099 0.613792 1.0000\n O O13 1.0 0.11391100000000001 0.11904700000000003 0.653 1.0000\n O O14 1.0 0.6139410000000002 0.619053 0.152988 1.0000\n O O15 1.0 0.6137949999999996 0.619591 0.6135 1.0000\n O O16 1.0 0.113877 0.11956 0.113501 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16Ni\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16 Ni1\"\n_cell_length_a 6.24481563\n_cell_length_b 10.52200863\n_cell_length_c 6.244511720000001\n_cell_angle_alpha 72.82187626\n_cell_angle_beta 60.02867977\n_cell_angle_gamma 72.82830686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.250009 0.250012 0.249989 1.0000\n Li Li2 1.0 0.7500149999999999 0.749983 0.749996 1.0000\n Li Li3 1.0 0.750041 0.749969 0.249995 1.0000\n Li Li4 1.0 0.24998199999999987 0.250025 0.749993 1.0000\n Li Li5 1.0 0.2500030000000001 0.7499639999999997 0.750031 1.0000\n Li Li6 1.0 0.7499989999999997 0.250039 0.249955 1.0000\n Li Li7 1.0 0.7500000000000002 0.250021 0.750001 1.0000\n Li Li8 1.0 0.249999 0.74998 0.24999599999999997 1.0000\n Mn Mn1 1.0 0.49999599999999994 0.4999990000000001 8e-06 1.0000\n Mn Mn2 1.0 0.999999 0.49999399999999994 0.500012 1.0000\n Mn Mn3 1.0 4.999999999988365e-06 0.49999899999999997 0.999998 1.0000\n Mn Mn4 1.0 0.999987 2.9999999999971147e-06 0.500008 1.0000\n Mn Mn5 1.0 0.499984 9.000000000000002e-06 1.8e-05 1.0000\n Mn Mn6 1.0 0.500007 0.9999909999999999 0.500008 1.0000\n Sb Sb1 1.0 0.4999980000000001 0.500004 0.500001 1.0000\n Sb Sb2 1.0 9.999999999905615e-07 0.999997 0.0 1.0000\n O O1 1.0 0.367741 0.897476 0.365713 1.0000\n O O2 1.0 0.8677489999999999 0.397396 0.8659669999999999 1.0000\n O O3 1.0 0.13223599999999996 0.602601 0.134051 1.0000\n O O4 1.0 0.632239 0.102527 0.634296 1.0000\n O O5 1.0 0.847152 0.380896 0.386204 1.0000\n O O6 1.0 0.3471869999999999 0.8809300000000001 0.8862429999999999 1.0000\n O O7 1.0 0.38605799999999996 0.38094799999999995 0.847005 1.0000\n O O8 1.0 0.8860879999999999 0.880959 0.346993 1.0000\n O O9 1.0 0.8861259999999999 0.8804420000000001 0.886493 1.0000\n O O10 1.0 0.386211 0.3804089999999999 0.386491 1.0000\n O O11 1.0 0.6528120000000001 0.119073 0.113756 1.0000\n O O12 1.0 0.1528520000000001 0.619099 0.613792 1.0000\n O O13 1.0 0.11391100000000001 0.11904700000000003 0.653 1.0000\n O O14 1.0 0.6139410000000002 0.619053 0.152988 1.0000\n O O15 1.0 0.6137949999999996 0.619591 0.6135 1.0000\n O O16 1.0 0.113877 0.11956 0.113501 1.0000\n Ni Ni1 1.0 0.7700233169999997 0.7691604729999999 0.770061059 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae2bae54-e9ad-48aa-b2b9-6e45e62f5e76", "mp_id": "mp-1036083", "action_prompt": "Insert a Sr atom in the line between atoms at indices 6 and 25, and the inserted atom must be 3.95 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnBO16\n_chemical_formula_sum \"Mg14 Mn1 B1 O16\"\n_cell_length_a 8.533673\n_cell_length_b 8.533673\n_cell_length_c 4.249207\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.251976 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748024 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.252952 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.747048 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251976 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.252952 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748024 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.747048 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25251800000000013 0.25251800000000013 0.0 1.0000\n Mg Mg12 1.0 0.747482 0.25251800000000013 0.0 1.0000\n Mg Mg13 1.0 0.25251800000000013 0.747482 0.0 1.0000\n Mg Mg14 1.0 0.747482 0.747482 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.257252 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.253227 0.0 1.0000\n O O3 1.0 0.0 0.742748 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.746773 0.0 1.0000\n O O5 1.0 0.24983 0.24983 0.4999999999999999 1.0000\n O O6 1.0 0.75017 0.24983 0.4999999999999999 1.0000\n O O7 1.0 0.24983 0.75017 0.4999999999999999 1.0000\n O O8 1.0 0.75017 0.75017 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.257252 0.0 0.0 1.0000\n O O14 1.0 0.742748 0.0 0.0 1.0000\n O O15 1.0 0.253227 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.746773 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnBO16Sr\n_chemical_formula_sum \"Mg14 Mn1 B1 O16 Sr1\"\n_cell_length_a 8.533673\n_cell_length_b 8.533673\n_cell_length_c 4.249207\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.251976 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.748024 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.252952 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.747048 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.251976 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.252952 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.748024 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.747048 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25251800000000013 0.25251800000000013 0.0 1.0000\n Mg Mg12 1.0 0.747482 0.25251800000000013 0.0 1.0000\n Mg Mg13 1.0 0.25251800000000013 0.747482 0.0 1.0000\n Mg Mg14 1.0 0.747482 0.747482 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.257252 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.253227 0.0 1.0000\n O O3 1.0 0.0 0.742748 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.746773 0.0 1.0000\n O O5 1.0 0.24983 0.24983 0.4999999999999999 1.0000\n O O6 1.0 0.75017 0.24983 0.4999999999999999 1.0000\n O O7 1.0 0.24983 0.75017 0.4999999999999999 1.0000\n O O8 1.0 0.75017 0.75017 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.257252 0.0 0.0 1.0000\n O O14 1.0 0.742748 0.0 0.0 1.0000\n O O15 1.0 0.253227 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.746773 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.4134999999999999 0.04359184800000001 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9f6ec32-8c0b-491f-8e58-32825d374a4c", "mp_id": "mp-780696", "action_prompt": "Insert a Nh atom in the line between atoms at indices 8 and 6, and the inserted atom must be 4.10 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mn2As4H12O20\n_chemical_formula_sum \"Ca2 Mn2 As4 H12 O20\"\n_cell_length_a 7.051194\n_cell_length_b 7.74502953\n_cell_length_c 8.57751548\n_cell_angle_alpha 84.59965532\n_cell_angle_beta 82.10451642\n_cell_angle_gamma 81.56884082\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8718080000000001 0.10151700000000002 0.8297529999999996 1.0000\n Ca Ca2 1.0 0.128192 0.8984830000000003 0.17024699999999998 1.0000\n Mn Mn1 1.0 0.661787 0.849535 0.578076 1.0000\n Mn Mn2 1.0 0.338213 0.150465 0.421924 1.0000\n As As1 1.0 0.364165 0.13697700000000002 0.8151669999999999 1.0000\n As As2 1.0 0.16512299999999996 0.771314 0.572337 1.0000\n As As3 1.0 0.834877 0.228686 0.427663 1.0000\n As As4 1.0 0.635835 0.863023 0.184833 1.0000\n H H1 1.0 0.577926 0.76704 0.955179 1.0000\n H H2 1.0 0.750301 0.460186 0.91829 1.0000\n H H3 1.0 0.12437300000000001 0.608684 0.9478329999999999 1.0000\n H H4 1.0 0.501692 0.5765360000000003 0.726453 1.0000\n H H5 1.0 0.715191 0.4890050000000001 0.662256 1.0000\n H H6 1.0 0.2347249999999999 0.47234300000000007 0.678975 1.0000\n H H7 1.0 0.765275 0.527657 0.321025 1.0000\n H H8 1.0 0.284809 0.5109949999999996 0.337744 1.0000\n H H9 1.0 0.4983079999999999 0.423464 0.273547 1.0000\n H H10 1.0 0.875627 0.39131600000000005 0.052167 1.0000\n H H11 1.0 0.249699 0.539814 0.08171 1.0000\n H H12 1.0 0.422074 0.23296 0.044821 1.0000\n O O1 1.0 0.860639 0.37359200000000004 0.9434439999999996 1.0000\n O O2 1.0 0.418716 0.29333700000000007 0.938338 1.0000\n O O3 1.0 0.576723 0.9954440000000004 0.7930449999999997 1.0000\n O O4 1.0 0.17764700000000003 0.038278000000000006 0.913846 1.0000\n O O5 1.0 0.9444580000000001 0.873631 0.6487009999999996 1.0000\n O O6 1.0 0.638719 0.595689 0.712002 1.0000\n O O7 1.0 0.230692 0.595539 0.713413 1.0000\n O O8 1.0 0.839088 0.305342 0.6062729999999998 1.0000\n O O9 1.0 0.302516 0.26390600000000003 0.650928 1.0000\n O O10 1.0 0.3407670000000001 0.903466 0.5705049999999997 1.0000\n O O11 1.0 0.659233 0.096534 0.42949499999999996 1.0000\n O O12 1.0 0.6974839999999998 0.736094 0.349072 1.0000\n O O13 1.0 0.16091199999999992 0.694658 0.3937269999999999 1.0000\n O O14 1.0 0.769308 0.40446100000000007 0.286587 1.0000\n O O15 1.0 0.361281 0.404311 0.287998 1.0000\n O O16 1.0 0.055542 0.126369 0.351299 1.0000\n O O17 1.0 0.8223530000000001 0.9617220000000001 0.086154 1.0000\n O O18 1.0 0.423277 0.004555999999999998 0.206955 1.0000\n O O19 1.0 0.5812840000000001 0.706663 0.061661999999999995 1.0000\n O O20 1.0 0.13936099999999996 0.626408 0.05655599999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mn2As4H12O20Nh\n_chemical_formula_sum \"Ca2 Mn2 As4 H12 O20 Nh1\"\n_cell_length_a 7.051194\n_cell_length_b 7.74502953\n_cell_length_c 8.57751548\n_cell_angle_alpha 84.59965532\n_cell_angle_beta 82.10451642\n_cell_angle_gamma 81.56884082\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8718080000000001 0.10151700000000002 0.8297529999999996 1.0000\n Ca Ca2 1.0 0.128192 0.8984830000000003 0.17024699999999998 1.0000\n Mn Mn1 1.0 0.661787 0.849535 0.578076 1.0000\n Mn Mn2 1.0 0.338213 0.150465 0.421924 1.0000\n As As1 1.0 0.364165 0.13697700000000002 0.8151669999999999 1.0000\n As As2 1.0 0.16512299999999996 0.771314 0.572337 1.0000\n As As3 1.0 0.834877 0.228686 0.427663 1.0000\n As As4 1.0 0.635835 0.863023 0.184833 1.0000\n H H1 1.0 0.577926 0.76704 0.955179 1.0000\n H H2 1.0 0.750301 0.460186 0.91829 1.0000\n H H3 1.0 0.12437300000000001 0.608684 0.9478329999999999 1.0000\n H H4 1.0 0.501692 0.5765360000000003 0.726453 1.0000\n H H5 1.0 0.715191 0.4890050000000001 0.662256 1.0000\n H H6 1.0 0.2347249999999999 0.47234300000000007 0.678975 1.0000\n H H7 1.0 0.765275 0.527657 0.321025 1.0000\n H H8 1.0 0.284809 0.5109949999999996 0.337744 1.0000\n H H9 1.0 0.4983079999999999 0.423464 0.273547 1.0000\n H H10 1.0 0.875627 0.39131600000000005 0.052167 1.0000\n H H11 1.0 0.249699 0.539814 0.08171 1.0000\n H H12 1.0 0.422074 0.23296 0.044821 1.0000\n O O1 1.0 0.860639 0.37359200000000004 0.9434439999999996 1.0000\n O O2 1.0 0.418716 0.29333700000000007 0.938338 1.0000\n O O3 1.0 0.576723 0.9954440000000004 0.7930449999999997 1.0000\n O O4 1.0 0.17764700000000003 0.038278000000000006 0.913846 1.0000\n O O5 1.0 0.9444580000000001 0.873631 0.6487009999999996 1.0000\n O O6 1.0 0.638719 0.595689 0.712002 1.0000\n O O7 1.0 0.230692 0.595539 0.713413 1.0000\n O O8 1.0 0.839088 0.305342 0.6062729999999998 1.0000\n O O9 1.0 0.302516 0.26390600000000003 0.650928 1.0000\n O O10 1.0 0.3407670000000001 0.903466 0.5705049999999997 1.0000\n O O11 1.0 0.659233 0.096534 0.42949499999999996 1.0000\n O O12 1.0 0.6974839999999998 0.736094 0.349072 1.0000\n O O13 1.0 0.16091199999999992 0.694658 0.3937269999999999 1.0000\n O O14 1.0 0.769308 0.40446100000000007 0.286587 1.0000\n O O15 1.0 0.361281 0.404311 0.287998 1.0000\n O O16 1.0 0.055542 0.126369 0.351299 1.0000\n O O17 1.0 0.8223530000000001 0.9617220000000001 0.086154 1.0000\n O O18 1.0 0.423277 0.004555999999999998 0.206955 1.0000\n O O19 1.0 0.5812840000000001 0.706663 0.061661999999999995 1.0000\n O O20 1.0 0.13936099999999996 0.626408 0.05655599999999998 1.0000\n Nh Nh1 1.0 0.744173297 0.41872496200000003 0.613876148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22a4a8b3-c3e8-411d-82f6-fe25011bdecb", "mp_id": "mp-559286", "action_prompt": "Insert a Ga atom in the line between atoms at indices 30 and 4, and the inserted atom must be 2.35 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Al6Ge6Cl2O24\n_chemical_formula_sum \"Na8 Al6 Ge6 Cl2 O24\"\n_cell_length_a 9.141085\n_cell_length_b 9.141085\n_cell_length_c 9.141085\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.172836 0.8271639999999999 0.8271639999999999 1.0000\n Na Na2 1.0 0.327164 0.672836 0.327164 1.0000\n Na Na3 1.0 0.672836 0.327164 0.327164 1.0000\n Na Na4 1.0 0.8271639999999999 0.172836 0.8271639999999999 1.0000\n Na Na5 1.0 0.327164 0.327164 0.672836 1.0000\n Na Na6 1.0 0.672836 0.672836 0.672836 1.0000\n Na Na7 1.0 0.172836 0.172836 0.172836 1.0000\n Na Na8 1.0 0.8271639999999999 0.8271639999999999 0.172836 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Al Al3 1.0 0.4999999999999999 0.75 0.0 1.0000\n Al Al4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Al Al5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Al Al6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ge Ge3 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ge Ge4 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ge Ge5 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.0 0.75 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.6431989999999999 0.9261739999999999 0.643565 1.0000\n O O2 1.0 0.573826 0.143199 0.8564349999999998 1.0000\n O O3 1.0 0.143199 0.8564349999999998 0.573826 1.0000\n O O4 1.0 0.573826 0.856801 0.143565 1.0000\n O O5 1.0 0.643565 0.356801 0.073826 1.0000\n O O6 1.0 0.6431989999999999 0.073826 0.356435 1.0000\n O O7 1.0 0.856801 0.8564349999999998 0.426174 1.0000\n O O8 1.0 0.426174 0.856801 0.8564349999999998 1.0000\n O O9 1.0 0.643565 0.6431989999999999 0.9261739999999999 1.0000\n O O10 1.0 0.356801 0.9261739999999999 0.356435 1.0000\n O O11 1.0 0.356435 0.6431989999999999 0.073826 1.0000\n O O12 1.0 0.8564349999999998 0.573826 0.143199 1.0000\n O O13 1.0 0.9261739999999999 0.356435 0.356801 1.0000\n O O14 1.0 0.426174 0.143199 0.143565 1.0000\n O O15 1.0 0.856801 0.143565 0.573826 1.0000\n O O16 1.0 0.143565 0.426174 0.143199 1.0000\n O O17 1.0 0.356801 0.073826 0.643565 1.0000\n O O18 1.0 0.073826 0.356435 0.6431989999999999 1.0000\n O O19 1.0 0.9261739999999999 0.643565 0.6431989999999999 1.0000\n O O20 1.0 0.143565 0.573826 0.856801 1.0000\n O O21 1.0 0.143199 0.143565 0.426174 1.0000\n O O22 1.0 0.8564349999999998 0.426174 0.856801 1.0000\n O O23 1.0 0.073826 0.643565 0.356801 1.0000\n O O24 1.0 0.356435 0.356801 0.9261739999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Al6Ge6Cl2O24Ga\n_chemical_formula_sum \"Na8 Al6 Ge6 Cl2 O24 Ga1\"\n_cell_length_a 9.141085\n_cell_length_b 9.141085\n_cell_length_c 9.141085\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.172836 0.8271639999999999 0.8271639999999999 1.0000\n Na Na2 1.0 0.327164 0.672836 0.327164 1.0000\n Na Na3 1.0 0.672836 0.327164 0.327164 1.0000\n Na Na4 1.0 0.8271639999999999 0.172836 0.8271639999999999 1.0000\n Na Na5 1.0 0.327164 0.327164 0.672836 1.0000\n Na Na6 1.0 0.672836 0.672836 0.672836 1.0000\n Na Na7 1.0 0.172836 0.172836 0.172836 1.0000\n Na Na8 1.0 0.8271639999999999 0.8271639999999999 0.172836 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Al Al3 1.0 0.4999999999999999 0.75 0.0 1.0000\n Al Al4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Al Al5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Al Al6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ge Ge3 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ge Ge4 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ge Ge5 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.0 0.75 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.6431989999999999 0.9261739999999999 0.643565 1.0000\n O O2 1.0 0.573826 0.143199 0.8564349999999998 1.0000\n O O3 1.0 0.143199 0.8564349999999998 0.573826 1.0000\n O O4 1.0 0.573826 0.856801 0.143565 1.0000\n O O5 1.0 0.643565 0.356801 0.073826 1.0000\n O O6 1.0 0.6431989999999999 0.073826 0.356435 1.0000\n O O7 1.0 0.856801 0.8564349999999998 0.426174 1.0000\n O O8 1.0 0.426174 0.856801 0.8564349999999998 1.0000\n O O9 1.0 0.643565 0.6431989999999999 0.9261739999999999 1.0000\n O O10 1.0 0.356801 0.9261739999999999 0.356435 1.0000\n O O11 1.0 0.356435 0.6431989999999999 0.073826 1.0000\n O O12 1.0 0.8564349999999998 0.573826 0.143199 1.0000\n O O13 1.0 0.9261739999999999 0.356435 0.356801 1.0000\n O O14 1.0 0.426174 0.143199 0.143565 1.0000\n O O15 1.0 0.856801 0.143565 0.573826 1.0000\n O O16 1.0 0.143565 0.426174 0.143199 1.0000\n O O17 1.0 0.356801 0.073826 0.643565 1.0000\n O O18 1.0 0.073826 0.356435 0.6431989999999999 1.0000\n O O19 1.0 0.9261739999999999 0.643565 0.6431989999999999 1.0000\n O O20 1.0 0.143565 0.573826 0.856801 1.0000\n O O21 1.0 0.143199 0.143565 0.426174 1.0000\n O O22 1.0 0.8564349999999998 0.426174 0.856801 1.0000\n O O23 1.0 0.073826 0.643565 0.356801 1.0000\n O O24 1.0 0.356435 0.356801 0.9261739999999999 1.0000\n Ga Ga1 1.0 0.48536450000000003 0.48518149999999993 0.799505 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "132f32a6-64a6-4531-b2f9-a736bdb39688", "mp_id": "mp-753161", "action_prompt": "Insert a Kr atom in the line between atoms at indices 18 and 1, and the inserted atom must be 1.61 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F8\n_chemical_formula_sum \"Li8 V4 O8 F8\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F8Kr\n_chemical_formula_sum \"Li8 V4 O8 F8 Kr1\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n Kr Kr1 1.0 0.1981185759999999 0.8406366199999998 0.6038308280000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74257736-e6c8-4c1f-be1a-164bc97c9257", "mp_id": "mp-672986", "action_prompt": "Insert a Mo atom in the line between atoms at indices 10 and 5, and the inserted atom must be 1.05 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn4P4O16\n_chemical_formula_sum \"Sn4 P4 O16\"\n_cell_length_a 10.399244\n_cell_length_b 5.726796\n_cell_length_c 8.710093159999998\n_cell_angle_alpha 52.21135899999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.661197 0.7883899999999999 0.5041200000000001 1.0000\n Sn Sn2 1.0 0.8388030000000001 0.78839 0.00412 1.0000\n Sn Sn3 1.0 0.161197 0.21160999999999994 0.99588 1.0000\n Sn Sn4 1.0 0.338803 0.21161000000000002 0.49588 1.0000\n P P1 1.0 0.917858 0.911645 0.2551340000000001 1.0000\n P P2 1.0 0.082142 0.08835499999999999 0.744866 1.0000\n P P3 1.0 0.4178580000000001 0.08835499999999999 0.244866 1.0000\n P P4 1.0 0.5821420000000002 0.9116449999999998 0.7551340000000002 1.0000\n O O1 1.0 0.8767950000000002 0.12999199999999997 0.03367900000000001 1.0000\n O O2 1.0 0.8855510000000002 0.6010929999999999 0.31072500000000003 1.0000\n O O3 1.0 0.38555100000000003 0.398907 0.189275 1.0000\n O O4 1.0 0.156646 0.038778 0.611882 1.0000\n O O5 1.0 0.11444900000000001 0.3989070000000001 0.689275 1.0000\n O O6 1.0 0.06317500000000001 0.9668179999999997 0.26549700000000004 1.0000\n O O7 1.0 0.614449 0.6010929999999997 0.8107250000000003 1.0000\n O O8 1.0 0.6566460000000001 0.961222 0.8881180000000001 1.0000\n O O9 1.0 0.37679500000000005 0.8700079999999999 0.46632100000000015 1.0000\n O O10 1.0 0.5631750000000001 0.033181999999999996 0.234503 1.0000\n O O11 1.0 0.12320500000000001 0.8700079999999998 0.9663210000000003 1.0000\n O O12 1.0 0.623205 0.12999200000000002 0.533679 1.0000\n O O13 1.0 0.843354 0.961222 0.3881180000000002 1.0000\n O O14 1.0 0.436825 0.9668180000000001 0.765497 1.0000\n O O15 1.0 0.936825 0.033181999999999844 0.7345030000000001 1.0000\n O O16 1.0 0.343354 0.038777999999999944 0.11188200000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn4P4O16Mo\n_chemical_formula_sum \"Sn4 P4 O16 Mo1\"\n_cell_length_a 10.399244\n_cell_length_b 5.726796\n_cell_length_c 8.710093159999998\n_cell_angle_alpha 52.21135899999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.661197 0.7883899999999999 0.5041200000000001 1.0000\n Sn Sn2 1.0 0.8388030000000001 0.78839 0.00412 1.0000\n Sn Sn3 1.0 0.161197 0.21160999999999994 0.99588 1.0000\n Sn Sn4 1.0 0.338803 0.21161000000000002 0.49588 1.0000\n P P1 1.0 0.917858 0.911645 0.2551340000000001 1.0000\n P P2 1.0 0.082142 0.08835499999999999 0.744866 1.0000\n P P3 1.0 0.4178580000000001 0.08835499999999999 0.244866 1.0000\n P P4 1.0 0.5821420000000002 0.9116449999999998 0.7551340000000002 1.0000\n O O1 1.0 0.8767950000000002 0.12999199999999997 0.03367900000000001 1.0000\n O O2 1.0 0.8855510000000002 0.6010929999999999 0.31072500000000003 1.0000\n O O3 1.0 0.38555100000000003 0.398907 0.189275 1.0000\n O O4 1.0 0.156646 0.038778 0.611882 1.0000\n O O5 1.0 0.11444900000000001 0.3989070000000001 0.689275 1.0000\n O O6 1.0 0.06317500000000001 0.9668179999999997 0.26549700000000004 1.0000\n O O7 1.0 0.614449 0.6010929999999997 0.8107250000000003 1.0000\n O O8 1.0 0.6566460000000001 0.961222 0.8881180000000001 1.0000\n O O9 1.0 0.37679500000000005 0.8700079999999999 0.46632100000000015 1.0000\n O O10 1.0 0.5631750000000001 0.033181999999999996 0.234503 1.0000\n O O11 1.0 0.12320500000000001 0.8700079999999998 0.9663210000000003 1.0000\n O O12 1.0 0.623205 0.12999200000000002 0.533679 1.0000\n O O13 1.0 0.843354 0.961222 0.3881180000000002 1.0000\n O O14 1.0 0.436825 0.9668180000000001 0.765497 1.0000\n O O15 1.0 0.936825 0.033181999999999844 0.7345030000000001 1.0000\n O O16 1.0 0.343354 0.038777999999999944 0.11188200000000004 1.0000\n Mo Mo1 1.0 0.323048746 0.334933288 0.303726746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9af5e917-4b7d-4b5a-9ca9-a0d39fd200ef", "mp_id": "mp-756638", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.58 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Rh2O8\n_chemical_formula_sum \"Nb2 Rh2 O8\"\n_cell_length_a 5.63372957\n_cell_length_b 5.63372918\n_cell_length_c 5.6337248\n_cell_angle_alpha 106.66258274999998\n_cell_angle_beta 106.66258935999998\n_cell_angle_gamma 115.24752548999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.76557073 0.26557075 0.50000042 1.0000\n Nb Nb2 1.0 0.5155706700000001 0.51557124 6.7e-07 1.0000\n Rh Rh1 1.0 0.24825497 0.74825508 0.50000026 1.0000\n Rh Rh2 1.0 0.99825533 0.99825528 6e-07 1.0000\n O O1 1.0 0.44772766 0.25302389 0.19470319 1.0000\n O O2 1.0 0.94538029 0.74006493 0.20531493 1.0000\n O O3 1.0 0.5030241500000001 0.80832033 0.30529672 1.0000\n O O4 1.0 0.99006141 0.2847451899999999 0.29468426 1.0000\n O O5 1.0 0.9900648800000001 0.69537981 0.70531463 1.0000\n O O6 1.0 0.50302389 0.19772771 0.69470312 1.0000\n O O7 1.0 0.05832064000000006 0.25302432 0.805297 1.0000\n O O8 1.0 0.53474537 0.74006147 0.7946842 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Rh2O8Mc\n_chemical_formula_sum \"Nb2 Rh2 O8 Mc1\"\n_cell_length_a 5.63372957\n_cell_length_b 5.63372918\n_cell_length_c 5.6337248\n_cell_angle_alpha 106.66258274999998\n_cell_angle_beta 106.66258935999998\n_cell_angle_gamma 115.24752548999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.76557073 0.26557075 0.50000042 1.0000\n Nb Nb2 1.0 0.5155706700000001 0.51557124 6.7e-07 1.0000\n Rh Rh1 1.0 0.24825497 0.74825508 0.50000026 1.0000\n Rh Rh2 1.0 0.99825533 0.99825528 6e-07 1.0000\n O O1 1.0 0.44772766 0.25302389 0.19470319 1.0000\n O O2 1.0 0.94538029 0.74006493 0.20531493 1.0000\n O O3 1.0 0.5030241500000001 0.80832033 0.30529672 1.0000\n O O4 1.0 0.99006141 0.2847451899999999 0.29468426 1.0000\n O O5 1.0 0.9900648800000001 0.69537981 0.70531463 1.0000\n O O6 1.0 0.50302389 0.19772771 0.69470312 1.0000\n O O7 1.0 0.05832064000000006 0.25302432 0.805297 1.0000\n O O8 1.0 0.53474537 0.74006147 0.7946842 1.0000\n Mc Mc1 1.0 0.9653527506400001 0.5365370062199999 0.24526302051 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c4ce7d9-e241-4dc2-ad32-048d17a06e35", "mp_id": "mp-1073590", "action_prompt": "Insert a Fr atom in the line between atoms at indices 23 and 14, and the inserted atom must be 5.17 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si16\n_chemical_formula_sum \"Mg8 Si16\"\n_cell_length_a 6.315551\n_cell_length_b 6.498333819999999\n_cell_length_c 11.109406969999998\n_cell_angle_alpha 89.17862674999999\n_cell_angle_beta 89.91441788999998\n_cell_angle_gamma 88.95451084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.128325 0.870953 0.827438 1.0000\n Mg Mg2 1.0 0.9423440000000001 0.030334999999999997 0.344862 1.0000\n Mg Mg3 1.0 0.290644 0.512132 0.65794 1.0000\n Mg Mg4 1.0 0.645258 0.34508199999999994 0.155758 1.0000\n Mg Mg5 1.0 0.813752 0.6412549999999998 0.63571 1.0000\n Mg Mg6 1.0 0.119091 0.437275 0.172831 1.0000\n Mg Mg7 1.0 0.629116 0.988575 0.8154140000000001 1.0000\n Mg Mg8 1.0 0.411062 0.151212 0.36735599999999996 1.0000\n Si Si1 1.0 0.955413 0.265639 0.888544 1.0000\n Si Si2 1.0 0.749237 0.434065 0.398881 1.0000\n Si Si3 1.0 0.110736 0.918195 0.576272 1.0000\n Si Si4 1.0 0.4463050000000001 0.731004 0.115851 1.0000\n Si Si5 1.0 0.9727040000000001 0.21841099999999994 0.673051 1.0000\n Si Si6 1.0 0.322455 0.073035 0.11943200000000001 1.0000\n Si Si7 1.0 0.800984 0.603838 0.894812 1.0000\n Si Si8 1.0 0.610998 0.7790729999999999 0.395809 1.0000\n Si Si9 1.0 0.48787600000000003 0.927757 0.586101 1.0000\n Si Si10 1.0 0.8264900000000001 0.725975 0.098316 1.0000\n Si Si11 1.0 0.328085 0.23995499999999995 0.922458 1.0000\n Si Si12 1.0 0.126632 0.438833 0.42446100000000003 1.0000\n Si Si13 1.0 0.424541 0.58859 0.913114 1.0000\n Si Si14 1.0 0.262154 0.7382589999999999 0.317391 1.0000\n Si Si15 1.0 0.626172 0.27392 0.589219 1.0000\n Si Si16 1.0 0.9499760000000003 0.066418 0.078198 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si16Fr\n_chemical_formula_sum \"Mg8 Si16 Fr1\"\n_cell_length_a 6.315551\n_cell_length_b 6.498333819999999\n_cell_length_c 11.109406969999998\n_cell_angle_alpha 89.17862674999999\n_cell_angle_beta 89.91441788999998\n_cell_angle_gamma 88.95451084\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.128325 0.870953 0.827438 1.0000\n Mg Mg2 1.0 0.9423440000000001 0.030334999999999997 0.344862 1.0000\n Mg Mg3 1.0 0.290644 0.512132 0.65794 1.0000\n Mg Mg4 1.0 0.645258 0.34508199999999994 0.155758 1.0000\n Mg Mg5 1.0 0.813752 0.6412549999999998 0.63571 1.0000\n Mg Mg6 1.0 0.119091 0.437275 0.172831 1.0000\n Mg Mg7 1.0 0.629116 0.988575 0.8154140000000001 1.0000\n Mg Mg8 1.0 0.411062 0.151212 0.36735599999999996 1.0000\n Si Si1 1.0 0.955413 0.265639 0.888544 1.0000\n Si Si2 1.0 0.749237 0.434065 0.398881 1.0000\n Si Si3 1.0 0.110736 0.918195 0.576272 1.0000\n Si Si4 1.0 0.4463050000000001 0.731004 0.115851 1.0000\n Si Si5 1.0 0.9727040000000001 0.21841099999999994 0.673051 1.0000\n Si Si6 1.0 0.322455 0.073035 0.11943200000000001 1.0000\n Si Si7 1.0 0.800984 0.603838 0.894812 1.0000\n Si Si8 1.0 0.610998 0.7790729999999999 0.395809 1.0000\n Si Si9 1.0 0.48787600000000003 0.927757 0.586101 1.0000\n Si Si10 1.0 0.8264900000000001 0.725975 0.098316 1.0000\n Si Si11 1.0 0.328085 0.23995499999999995 0.922458 1.0000\n Si Si12 1.0 0.126632 0.438833 0.42446100000000003 1.0000\n Si Si13 1.0 0.424541 0.58859 0.913114 1.0000\n Si Si14 1.0 0.262154 0.7382589999999999 0.317391 1.0000\n Si Si15 1.0 0.626172 0.27392 0.589219 1.0000\n Si Si16 1.0 0.9499760000000003 0.066418 0.078198 1.0000\n Fr Fr1 1.0 0.8714572160000003 0.34963834 0.508553578 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0055e42-7435-4301-9800-113c08ebfcc4", "mp_id": "mp-1179444", "action_prompt": "Insert a Ac atom in the line between atoms at indices 19 and 31, and the inserted atom must be 1.07 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re4C4S4N8Cl12O8\n_chemical_formula_sum \"Re4 C4 S4 N8 Cl12 O8\"\n_cell_length_a 7.984612\n_cell_length_b 11.601284\n_cell_length_c 13.043783\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.823038 0.665517 0.259204 1.0000\n Re Re2 1.0 0.176962 0.334483 0.7592040000000001 1.0000\n Re Re3 1.0 0.823038 0.834483 0.7592040000000001 1.0000\n Re Re4 1.0 0.176962 0.165517 0.259204 1.0000\n C C1 1.0 0.658954 0.435237 0.016183 1.0000\n C C2 1.0 0.341046 0.564763 0.516183 1.0000\n C C3 1.0 0.658954 0.064763 0.516183 1.0000\n C C4 1.0 0.341046 0.935237 0.016183 1.0000\n S S1 1.0 0.48669 0.514703 0.062679 1.0000\n S S2 1.0 0.51331 0.485297 0.562679 1.0000\n S S3 1.0 0.48669 0.9852970000000001 0.562679 1.0000\n S S4 1.0 0.51331 0.014703000000000003 0.062679 1.0000\n N N1 1.0 0.700057 0.464717 0.922776 1.0000\n N N2 1.0 0.299943 0.535283 0.422776 1.0000\n N N3 1.0 0.700057 0.035283 0.422776 1.0000\n N N4 1.0 0.299943 0.964717 0.922776 1.0000\n N N5 1.0 0.713608 0.359538 0.082311 1.0000\n N N6 1.0 0.286392 0.640462 0.582311 1.0000\n N N7 1.0 0.713608 0.140462 0.582311 1.0000\n N N8 1.0 0.286392 0.859538 0.082311 1.0000\n Cl Cl1 1.0 0.000858 0.77997 0.356004 1.0000\n Cl Cl2 1.0 0.999142 0.22003 0.856004 1.0000\n Cl Cl3 1.0 0.000858 0.72003 0.856004 1.0000\n Cl Cl4 1.0 0.999142 0.27997 0.356004 1.0000\n Cl Cl5 1.0 0.61557 0.7736190000000001 0.336035 1.0000\n Cl Cl6 1.0 0.38443 0.22638100000000005 0.836035 1.0000\n Cl Cl7 1.0 0.61557 0.726381 0.836035 1.0000\n Cl Cl8 1.0 0.38443 0.273619 0.336035 1.0000\n Cl Cl9 1.0 0.069596 0.586317 0.198087 1.0000\n Cl Cl10 1.0 0.930404 0.413683 0.698087 1.0000\n Cl Cl11 1.0 0.069596 0.913683 0.698087 1.0000\n Cl Cl12 1.0 0.930404 0.08631700000000002 0.198087 1.0000\n O O1 1.0 0.743478 0.536132 0.300248 1.0000\n O O2 1.0 0.256522 0.46386800000000006 0.800248 1.0000\n O O3 1.0 0.743478 0.963868 0.800248 1.0000\n O O4 1.0 0.256522 0.036132 0.300248 1.0000\n O O5 1.0 0.753223 0.697317 0.138273 1.0000\n O O6 1.0 0.246777 0.302683 0.6382730000000001 1.0000\n O O7 1.0 0.753223 0.8026830000000001 0.6382730000000001 1.0000\n O O8 1.0 0.246777 0.197317 0.138273 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re4C4S4N8Cl12O8Ac\n_chemical_formula_sum \"Re4 C4 S4 N8 Cl12 O8 Ac1\"\n_cell_length_a 7.984612\n_cell_length_b 11.601284\n_cell_length_c 13.043783\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.823038 0.665517 0.259204 1.0000\n Re Re2 1.0 0.176962 0.334483 0.7592040000000001 1.0000\n Re Re3 1.0 0.823038 0.834483 0.7592040000000001 1.0000\n Re Re4 1.0 0.176962 0.165517 0.259204 1.0000\n C C1 1.0 0.658954 0.435237 0.016183 1.0000\n C C2 1.0 0.341046 0.564763 0.516183 1.0000\n C C3 1.0 0.658954 0.064763 0.516183 1.0000\n C C4 1.0 0.341046 0.935237 0.016183 1.0000\n S S1 1.0 0.48669 0.514703 0.062679 1.0000\n S S2 1.0 0.51331 0.485297 0.562679 1.0000\n S S3 1.0 0.48669 0.9852970000000001 0.562679 1.0000\n S S4 1.0 0.51331 0.014703000000000003 0.062679 1.0000\n N N1 1.0 0.700057 0.464717 0.922776 1.0000\n N N2 1.0 0.299943 0.535283 0.422776 1.0000\n N N3 1.0 0.700057 0.035283 0.422776 1.0000\n N N4 1.0 0.299943 0.964717 0.922776 1.0000\n N N5 1.0 0.713608 0.359538 0.082311 1.0000\n N N6 1.0 0.286392 0.640462 0.582311 1.0000\n N N7 1.0 0.713608 0.140462 0.582311 1.0000\n N N8 1.0 0.286392 0.859538 0.082311 1.0000\n Cl Cl1 1.0 0.000858 0.77997 0.356004 1.0000\n Cl Cl2 1.0 0.999142 0.22003 0.856004 1.0000\n Cl Cl3 1.0 0.000858 0.72003 0.856004 1.0000\n Cl Cl4 1.0 0.999142 0.27997 0.356004 1.0000\n Cl Cl5 1.0 0.61557 0.7736190000000001 0.336035 1.0000\n Cl Cl6 1.0 0.38443 0.22638100000000005 0.836035 1.0000\n Cl Cl7 1.0 0.61557 0.726381 0.836035 1.0000\n Cl Cl8 1.0 0.38443 0.273619 0.336035 1.0000\n Cl Cl9 1.0 0.069596 0.586317 0.198087 1.0000\n Cl Cl10 1.0 0.930404 0.413683 0.698087 1.0000\n Cl Cl11 1.0 0.069596 0.913683 0.698087 1.0000\n Cl Cl12 1.0 0.930404 0.08631700000000002 0.198087 1.0000\n O O1 1.0 0.743478 0.536132 0.300248 1.0000\n O O2 1.0 0.256522 0.46386800000000006 0.800248 1.0000\n O O3 1.0 0.743478 0.963868 0.800248 1.0000\n O O4 1.0 0.256522 0.036132 0.300248 1.0000\n O O5 1.0 0.753223 0.697317 0.138273 1.0000\n O O6 1.0 0.246777 0.302683 0.6382730000000001 1.0000\n O O7 1.0 0.753223 0.8026830000000001 0.6382730000000001 1.0000\n O O8 1.0 0.246777 0.197317 0.138273 1.0000\n Ac Ac1 1.0 0.352081224 0.780669458 0.09412015199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "042ebef0-1c26-4bd5-8680-f72a18636238", "mp_id": "mp-1223166", "action_prompt": "Insert a Gd atom in the line between atoms at indices 11 and 10, and the inserted atom must be 4.90 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4FeNi3O12\n_chemical_formula_sum \"La4 Fe1 Ni3 O12\"\n_cell_length_a 5.461621\n_cell_length_b 5.55560827\n_cell_length_c 7.79621485\n_cell_angle_alpha 89.87058872\n_cell_angle_beta 88.50660265\n_cell_angle_gamma 89.98197263000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49754100000000007 0.9986779999999998 0.75391 1.0000\n La La2 1.0 0.0020640000000000025 0.501637 0.24570099999999992 1.0000\n La La3 1.0 0.502459 0.001322 0.24609 1.0000\n La La4 1.0 0.9979360000000003 0.49836299999999994 0.754299 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999998 1.0000\n Ni Ni1 1.0 7.622795066757838e-18 3.122472783421276e-19 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21657099999999999 0.712363 0.469179 1.0000\n O O2 1.0 0.7219620000000001 0.215663 0.9668279999999999 1.0000\n O O3 1.0 0.286561 0.216542 0.5317489999999997 1.0000\n O O4 1.0 0.7821949999999999 0.724269 0.034576 1.0000\n O O5 1.0 0.998534 0.068963 0.24738999999999992 1.0000\n O O6 1.0 0.4973929999999999 0.561341 0.748579 1.0000\n O O7 1.0 0.713439 0.783458 0.468251 1.0000\n O O8 1.0 0.217805 0.275731 0.965424 1.0000\n O O9 1.0 0.0014660000000000124 0.931037 0.7526099999999997 1.0000\n O O10 1.0 0.502607 0.438659 0.251421 1.0000\n O O11 1.0 0.783429 0.28763700000000003 0.5308209999999997 1.0000\n O O12 1.0 0.278038 0.7843370000000001 0.03317199999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4FeNi3O12Gd\n_chemical_formula_sum \"La4 Fe1 Ni3 O12 Gd1\"\n_cell_length_a 5.461621\n_cell_length_b 5.55560827\n_cell_length_c 7.79621485\n_cell_angle_alpha 89.87058872\n_cell_angle_beta 88.50660265\n_cell_angle_gamma 89.98197263000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49754100000000007 0.9986779999999998 0.75391 1.0000\n La La2 1.0 0.0020640000000000025 0.501637 0.24570099999999992 1.0000\n La La3 1.0 0.502459 0.001322 0.24609 1.0000\n La La4 1.0 0.9979360000000003 0.49836299999999994 0.754299 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999998 1.0000\n Ni Ni1 1.0 7.622795066757838e-18 3.122472783421276e-19 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21657099999999999 0.712363 0.469179 1.0000\n O O2 1.0 0.7219620000000001 0.215663 0.9668279999999999 1.0000\n O O3 1.0 0.286561 0.216542 0.5317489999999997 1.0000\n O O4 1.0 0.7821949999999999 0.724269 0.034576 1.0000\n O O5 1.0 0.998534 0.068963 0.24738999999999992 1.0000\n O O6 1.0 0.4973929999999999 0.561341 0.748579 1.0000\n O O7 1.0 0.713439 0.783458 0.468251 1.0000\n O O8 1.0 0.217805 0.275731 0.965424 1.0000\n O O9 1.0 0.0014660000000000124 0.931037 0.7526099999999997 1.0000\n O O10 1.0 0.502607 0.438659 0.251421 1.0000\n O O11 1.0 0.783429 0.28763700000000003 0.5308209999999997 1.0000\n O O12 1.0 0.278038 0.7843370000000001 0.03317199999999998 1.0000\n Gd Gd1 1.0 0.336620034 0.267822427 0.48153452699999977 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e17edcf5-a163-467f-86e7-4a669c727c2b", "mp_id": "mp-1030158", "action_prompt": "Insert a Ar atom in the line between atoms at indices 11 and 9, and the inserted atom must be 1.33 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4MoW3Se4\n_chemical_formula_sum \"Te4 Mo1 W3 Se4\"\n_cell_length_a 3.43838273\n_cell_length_b 3.4383827300000003\n_cell_length_c 39.190401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705139 1.0000\n Te Te2 1.0 0.333333 0.666667 0.422058 1.0000\n Te Te3 1.0 0.333333 0.666667 0.517207 1.0000\n Te Te4 1.0 0.0 0.0 0.609985 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093935 1.0000\n W W1 1.0 0.0 0.0 0.469623 1.0000\n W W2 1.0 0.333333 0.666667 0.281812 1.0000\n W W3 1.0 0.333333 0.666667 0.6575719999999999 1.0000\n Se Se1 1.0 0.0 0.0 0.323653 1.0000\n Se Se2 1.0 0.333333 0.666667 0.052189 1.0000\n Se Se3 1.0 0.333333 0.666667 0.135647 1.0000\n Se Se4 1.0 0.0 0.0 0.23992699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4MoW3Se4Ar\n_chemical_formula_sum \"Te4 Mo1 W3 Se4 Ar1\"\n_cell_length_a 3.43838273\n_cell_length_b 3.4383827300000003\n_cell_length_c 39.190401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705139 1.0000\n Te Te2 1.0 0.333333 0.666667 0.422058 1.0000\n Te Te3 1.0 0.333333 0.666667 0.517207 1.0000\n Te Te4 1.0 0.0 0.0 0.609985 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093935 1.0000\n W W1 1.0 0.0 0.0 0.469623 1.0000\n W W2 1.0 0.333333 0.666667 0.281812 1.0000\n W W3 1.0 0.333333 0.666667 0.6575719999999999 1.0000\n Se Se1 1.0 0.0 0.0 0.323653 1.0000\n Se Se2 1.0 0.333333 0.666667 0.052189 1.0000\n Se Se3 1.0 0.333333 0.666667 0.135647 1.0000\n Se Se4 1.0 0.0 0.0 0.23992699999999997 1.0000\n Ar Ar1 1.0 0.05833327499999999 0.116666725 0.20707285 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "729b8c07-4160-4c28-8d18-aa6cdc41516a", "mp_id": "mp-1173920", "action_prompt": "Insert a Mo atom in the line between atoms at indices 4 and 15, and the inserted atom must be 0.88 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8\n_chemical_formula_sum \"Li4 Mn2 Co2 O8\"\n_cell_length_a 5.047436\n_cell_length_b 5.08305378\n_cell_length_c 6.09404475\n_cell_angle_alpha 91.46642466000002\n_cell_angle_beta 92.13881515\n_cell_angle_gamma 106.53901902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.751882 0.49958499999999995 0.123533 1.0000\n Li Li2 1.0 0.253648 0.502143 0.372433 1.0000\n Li Li3 1.0 0.7463519999999999 0.497857 0.627567 1.0000\n Li Li4 1.0 0.248118 0.500415 0.876467 1.0000\n Mn Mn1 1.0 0.750473 0.003024999999999998 0.3744279999999999 1.0000\n Mn Mn2 1.0 0.24952699999999992 0.9969749999999998 0.625572 1.0000\n Co Co1 1.0 0.750765 0.992251 0.876646 1.0000\n Co Co2 1.0 0.24923499999999998 0.007748999999999998 0.123354 1.0000\n O O1 1.0 0.9829499999999999 0.7585079999999998 0.885447 1.0000\n O O2 1.0 0.505481 0.779715 0.131932 1.0000\n O O3 1.0 0.010467000000000006 0.779539 0.37861100000000003 1.0000\n O O4 1.0 0.485587 0.757547 0.632787 1.0000\n O O5 1.0 0.5144129999999999 0.24245299999999997 0.36721300000000007 1.0000\n O O6 1.0 0.9895329999999999 0.22046099999999996 0.621389 1.0000\n O O7 1.0 0.494519 0.220285 0.868068 1.0000\n O O8 1.0 0.017049999999999996 0.241492 0.114553 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8Mo\n_chemical_formula_sum \"Li4 Mn2 Co2 O8 Mo1\"\n_cell_length_a 5.047436\n_cell_length_b 5.08305378\n_cell_length_c 6.09404475\n_cell_angle_alpha 91.46642466000002\n_cell_angle_beta 92.13881515\n_cell_angle_gamma 106.53901902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.751882 0.49958499999999995 0.123533 1.0000\n Li Li2 1.0 0.253648 0.502143 0.372433 1.0000\n Li Li3 1.0 0.7463519999999999 0.497857 0.627567 1.0000\n Li Li4 1.0 0.248118 0.500415 0.876467 1.0000\n Mn Mn1 1.0 0.750473 0.003024999999999998 0.3744279999999999 1.0000\n Mn Mn2 1.0 0.24952699999999992 0.9969749999999998 0.625572 1.0000\n Co Co1 1.0 0.750765 0.992251 0.876646 1.0000\n Co Co2 1.0 0.24923499999999998 0.007748999999999998 0.123354 1.0000\n O O1 1.0 0.9829499999999999 0.7585079999999998 0.885447 1.0000\n O O2 1.0 0.505481 0.779715 0.131932 1.0000\n O O3 1.0 0.010467000000000006 0.779539 0.37861100000000003 1.0000\n O O4 1.0 0.485587 0.757547 0.632787 1.0000\n O O5 1.0 0.5144129999999999 0.24245299999999997 0.36721300000000007 1.0000\n O O6 1.0 0.9895329999999999 0.22046099999999996 0.621389 1.0000\n O O7 1.0 0.494519 0.220285 0.868068 1.0000\n O O8 1.0 0.017049999999999996 0.241492 0.114553 1.0000\n Mo Mo1 1.0 0.605255246 0.050241466000000005 0.32297275 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "299b887c-e5a3-494b-9814-304e5aa09625", "mp_id": "mp-1517518", "action_prompt": "Insert a Sm atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.42 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCeEuCrO6\n_chemical_formula_sum \"Ba1 Ce1 Eu1 Cr1 O6\"\n_cell_length_a 5.8690142\n_cell_length_b 5.8690142\n_cell_length_c 5.869014199999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.75 0.75 0.75 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7354436199999999 0.26455638 0.26455638 1.0000\n O O2 1.0 0.2645563799999999 0.73544362 0.73544362 1.0000\n O O3 1.0 0.7354436199999999 0.26455638 0.73544362 1.0000\n O O4 1.0 0.2645563799999999 0.73544362 0.26455638 1.0000\n O O5 1.0 0.7354436199999999 0.73544362 0.26455638 1.0000\n O O6 1.0 0.2645563799999999 0.26455638 0.73544362 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCeEuCrO6Sm\n_chemical_formula_sum \"Ba1 Ce1 Eu1 Cr1 O6 Sm1\"\n_cell_length_a 5.8690142\n_cell_length_b 5.8690142\n_cell_length_c 5.869014199999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.75 0.75 0.75 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7354436199999999 0.26455638 0.26455638 1.0000\n O O2 1.0 0.2645563799999999 0.73544362 0.73544362 1.0000\n O O3 1.0 0.7354436199999999 0.26455638 0.73544362 1.0000\n O O4 1.0 0.2645563799999999 0.73544362 0.26455638 1.0000\n O O5 1.0 0.7354436199999999 0.73544362 0.26455638 1.0000\n O O6 1.0 0.2645563799999999 0.26455638 0.73544362 1.0000\n Sm Sm1 1.0 0.48495471207999996 0.25704528792 0.25704528792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e672bdf2-ca60-4150-b362-13fc36f6655f", "mp_id": "mp-1239078", "action_prompt": "Insert a Ac atom in the line between atoms at indices 20 and 13, and the inserted atom must be 10.01 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Bi16C8\n_chemical_formula_sum \"Ho8 Bi16 C8\"\n_cell_length_a 10.729442\n_cell_length_b 10.729442\n_cell_length_c 7.145487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.745253 0.245253 0.24999999999999992 1.0000\n Ho Ho2 1.0 0.254747 0.754747 0.75 1.0000\n Ho Ho3 1.0 0.254747 0.754747 0.24999999999999992 1.0000\n Ho Ho4 1.0 0.245253 0.254747 0.75 1.0000\n Ho Ho5 1.0 0.745253 0.245253 0.75 1.0000\n Ho Ho6 1.0 0.754747 0.745253 0.24999999999999992 1.0000\n Ho Ho7 1.0 0.754747 0.745253 0.75 1.0000\n Ho Ho8 1.0 0.245253 0.254747 0.24999999999999992 1.0000\n Bi Bi1 1.0 0.49275100000000005 0.157185 0.0 1.0000\n Bi Bi2 1.0 0.507249 0.8428150000000001 0.0 1.0000\n Bi Bi3 1.0 0.157185 0.507249 0.4999999999999998 1.0000\n Bi Bi4 1.0 0.9927510000000002 0.342815 0.0 1.0000\n Bi Bi5 1.0 0.8428150000000001 0.49275100000000005 0.4999999999999998 1.0000\n Bi Bi6 1.0 0.007249000000000001 0.657185 0.0 1.0000\n Bi Bi7 1.0 0.657185 0.9927510000000002 0.4999999999999998 1.0000\n Bi Bi8 1.0 0.342815 0.007249000000000001 0.4999999999999998 1.0000\n Bi Bi9 1.0 0.171298 0.002816 0.0 1.0000\n Bi Bi10 1.0 0.828702 0.997184 0.0 1.0000\n Bi Bi11 1.0 0.002816 0.828702 0.4999999999999998 1.0000\n Bi Bi12 1.0 0.671298 0.49718399999999996 0.0 1.0000\n Bi Bi13 1.0 0.997184 0.171298 0.4999999999999998 1.0000\n Bi Bi14 1.0 0.328702 0.502816 0.0 1.0000\n Bi Bi15 1.0 0.502816 0.671298 0.4999999999999998 1.0000\n Bi Bi16 1.0 0.49718399999999996 0.328702 0.4999999999999998 1.0000\n C C1 1.0 0.49770100000000006 0.365131 0.0 1.0000\n C C2 1.0 0.502299 0.634869 0.0 1.0000\n C C3 1.0 0.365131 0.502299 0.4999999999999998 1.0000\n C C4 1.0 0.9977009999999998 0.134869 0.0 1.0000\n C C5 1.0 0.634869 0.49770100000000006 0.4999999999999998 1.0000\n C C6 1.0 0.002299 0.8651309999999999 0.0 1.0000\n C C7 1.0 0.8651309999999999 0.9977009999999998 0.4999999999999998 1.0000\n C C8 1.0 0.134869 0.002299 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Bi16C8Ac\n_chemical_formula_sum \"Ho8 Bi16 C8 Ac1\"\n_cell_length_a 10.729442\n_cell_length_b 10.729442\n_cell_length_c 7.145487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.745253 0.245253 0.24999999999999992 1.0000\n Ho Ho2 1.0 0.254747 0.754747 0.75 1.0000\n Ho Ho3 1.0 0.254747 0.754747 0.24999999999999992 1.0000\n Ho Ho4 1.0 0.245253 0.254747 0.75 1.0000\n Ho Ho5 1.0 0.745253 0.245253 0.75 1.0000\n Ho Ho6 1.0 0.754747 0.745253 0.24999999999999992 1.0000\n Ho Ho7 1.0 0.754747 0.745253 0.75 1.0000\n Ho Ho8 1.0 0.245253 0.254747 0.24999999999999992 1.0000\n Bi Bi1 1.0 0.49275100000000005 0.157185 0.0 1.0000\n Bi Bi2 1.0 0.507249 0.8428150000000001 0.0 1.0000\n Bi Bi3 1.0 0.157185 0.507249 0.4999999999999998 1.0000\n Bi Bi4 1.0 0.9927510000000002 0.342815 0.0 1.0000\n Bi Bi5 1.0 0.8428150000000001 0.49275100000000005 0.4999999999999998 1.0000\n Bi Bi6 1.0 0.007249000000000001 0.657185 0.0 1.0000\n Bi Bi7 1.0 0.657185 0.9927510000000002 0.4999999999999998 1.0000\n Bi Bi8 1.0 0.342815 0.007249000000000001 0.4999999999999998 1.0000\n Bi Bi9 1.0 0.171298 0.002816 0.0 1.0000\n Bi Bi10 1.0 0.828702 0.997184 0.0 1.0000\n Bi Bi11 1.0 0.002816 0.828702 0.4999999999999998 1.0000\n Bi Bi12 1.0 0.671298 0.49718399999999996 0.0 1.0000\n Bi Bi13 1.0 0.997184 0.171298 0.4999999999999998 1.0000\n Bi Bi14 1.0 0.328702 0.502816 0.0 1.0000\n Bi Bi15 1.0 0.502816 0.671298 0.4999999999999998 1.0000\n Bi Bi16 1.0 0.49718399999999996 0.328702 0.4999999999999998 1.0000\n C C1 1.0 0.49770100000000006 0.365131 0.0 1.0000\n C C2 1.0 0.502299 0.634869 0.0 1.0000\n C C3 1.0 0.365131 0.502299 0.4999999999999998 1.0000\n C C4 1.0 0.9977009999999998 0.134869 0.0 1.0000\n C C5 1.0 0.634869 0.49770100000000006 0.4999999999999998 1.0000\n C C6 1.0 0.002299 0.8651309999999999 0.0 1.0000\n C C7 1.0 0.8651309999999999 0.9977009999999998 0.4999999999999998 1.0000\n C C8 1.0 0.134869 0.002299 0.4999999999999998 1.0000\n Ac Ac1 1.0 0.19533664999999992 0.5648664700000001 0.0949999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "547cb61b-c270-4d71-992c-53bea142f25c", "mp_id": "mp-561527", "action_prompt": "Insert a Sb atom in the line between atoms at indices 21 and 49, and the inserted atom must be 8.80 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Zr4P10S36\n_chemical_formula_sum \"Rb6 Zr4 P10 S36\"\n_cell_length_a 6.87203973\n_cell_length_b 6.87203973\n_cell_length_c 33.89701359\n_cell_angle_alpha 86.13173872\n_cell_angle_beta 86.13173872\n_cell_angle_gamma 92.9822827\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.72437312 0.5462648300000003 0.86528252 1.0000\n Rb Rb2 1.0 0.54626483 0.72437312 0.36528252 1.0000\n Rb Rb3 1.0 0.08709762000000001 0.32598282 0.25324092 1.0000\n Rb Rb4 1.0 0.32598282 0.08709762000000003 0.75324092 1.0000\n Rb Rb5 1.0 0.20696692000000003 0.018975130000000007 0.56994565 1.0000\n Rb Rb6 1.0 0.01897513 0.20696691999999997 0.06994565 1.0000\n Zr Zr1 1.0 0.87667001 0.46083982 0.46313097 1.0000\n Zr Zr2 1.0 0.46083982 0.87667001 0.9631309699999999 1.0000\n Zr Zr3 1.0 0.62986663 0.48667528 0.65453946 1.0000\n Zr Zr4 1.0 0.48667528 0.62986663 0.15453946 1.0000\n P P1 1.0 0.82119511 0.25800423 0.3781039 1.0000\n P P2 1.0 0.92586201 0.99674776 0.94440031 1.0000\n P P3 1.0 0.7231134800000001 0.44216255000000004 0.55844704 1.0000\n P P4 1.0 0.25800423 0.8211951099999998 0.8781039 1.0000\n P P5 1.0 0.36495316 0.81811617 0.23971510999999998 1.0000\n P P6 1.0 0.17432768999999998 0.5845646599999998 0.6736713 1.0000\n P P7 1.0 0.5845646599999996 0.17432769 0.1736713 1.0000\n P P8 1.0 0.81811617 0.36495316000000005 0.73971511 1.0000\n P P9 1.0 0.44216255 0.7231134799999999 0.05844704 1.0000\n P P10 1.0 0.99674776 0.92586201 0.44440031 1.0000\n S S1 1.0 0.20216298 0.80332502 0.19212588 1.0000\n S S2 1.0 0.61442163 0.56126513 0.72967136 1.0000\n S S3 1.0 0.7903063400000002 0.39656501 0.16832379 1.0000\n S S4 1.0 0.69008346 0.9598321899999998 0.14183623 1.0000\n S S5 1.0 0.6021124199999995 0.66895358 0.5851276 1.0000\n S S6 1.0 0.19477042000000003 0.72201773 0.44983431 1.0000\n S S7 1.0 0.71349707 0.24786437999999994 0.3260679 1.0000\n S S8 1.0 0.8033250200000001 0.20216297999999996 0.69212588 1.0000\n S S9 1.0 0.5612651299999997 0.6144216299999999 0.22967136 1.0000\n S S10 1.0 0.72201773 0.19477042 0.94983431 1.0000\n S S11 1.0 0.15434347000000007 0.08015304000000002 0.9753644299999998 1.0000\n S S12 1.0 0.22158149000000002 0.8122667399999998 0.29172334 1.0000\n S S13 1.0 0.48607033000000005 0.005962110000000035 0.8880847 1.0000\n S S14 1.0 0.95983219 0.6900834600000002 0.64183623 1.0000\n S S15 1.0 0.3299643500000001 0.27695312 0.1555384 1.0000\n S S16 1.0 0.27695311999999994 0.32996435000000013 0.6555384 1.0000\n S S17 1.0 0.39656501 0.79030634 0.66832379 1.0000\n S S18 1.0 0.62260002 0.25594885000000006 0.42521616 1.0000\n S S19 1.0 0.57324737 0.35662665 0.51227968 1.0000\n S S20 1.0 0.09382755 0.5359752000000001 0.73512452 1.0000\n S S21 1.0 0.81226674 0.22158149000000002 0.79172334 1.0000\n S S22 1.0 0.7143742700000002 0.22688425999999998 0.60323811 1.0000\n S S23 1.0 0.08015304 0.15434346999999995 0.47536443 1.0000\n S S24 1.0 0.5103929000000001 0.99957069 0.03451649 1.0000\n S S25 1.0 0.9909387 0.0034837299999999935 0.38272083 1.0000\n S S26 1.0 0.25594885 0.6226000199999999 0.92521616 1.0000\n S S27 1.0 0.7294217199999998 0.79995508 0.4629601 1.0000\n S S28 1.0 0.005962110000000005 0.48607032999999994 0.3880847 1.0000\n S S29 1.0 0.003483730000000078 0.9909387000000001 0.88272083 1.0000\n S S30 1.0 0.5359752 0.09382754999999998 0.23512452 1.0000\n S S31 1.0 0.35662665000000005 0.57324737 0.01227968 1.0000\n S S32 1.0 0.79995508 0.7294217200000002 0.9629600999999999 1.0000\n S S33 1.0 0.22688426 0.71437427 0.10323811 1.0000\n S S34 1.0 0.24786438 0.7134970699999997 0.8260679 1.0000\n S S35 1.0 0.99957069 0.5103929 0.53451649 1.0000\n S S36 1.0 0.66895358 0.60211242 0.0851276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Zr4P10S36Sb\n_chemical_formula_sum \"Rb6 Zr4 P10 S36 Sb1\"\n_cell_length_a 6.87203973\n_cell_length_b 6.87203973\n_cell_length_c 33.89701359\n_cell_angle_alpha 86.13173872\n_cell_angle_beta 86.13173872\n_cell_angle_gamma 92.9822827\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.72437312 0.5462648300000003 0.86528252 1.0000\n Rb Rb2 1.0 0.54626483 0.72437312 0.36528252 1.0000\n Rb Rb3 1.0 0.08709762000000001 0.32598282 0.25324092 1.0000\n Rb Rb4 1.0 0.32598282 0.08709762000000003 0.75324092 1.0000\n Rb Rb5 1.0 0.20696692000000003 0.018975130000000007 0.56994565 1.0000\n Rb Rb6 1.0 0.01897513 0.20696691999999997 0.06994565 1.0000\n Zr Zr1 1.0 0.87667001 0.46083982 0.46313097 1.0000\n Zr Zr2 1.0 0.46083982 0.87667001 0.9631309699999999 1.0000\n Zr Zr3 1.0 0.62986663 0.48667528 0.65453946 1.0000\n Zr Zr4 1.0 0.48667528 0.62986663 0.15453946 1.0000\n P P1 1.0 0.82119511 0.25800423 0.3781039 1.0000\n P P2 1.0 0.92586201 0.99674776 0.94440031 1.0000\n P P3 1.0 0.7231134800000001 0.44216255000000004 0.55844704 1.0000\n P P4 1.0 0.25800423 0.8211951099999998 0.8781039 1.0000\n P P5 1.0 0.36495316 0.81811617 0.23971510999999998 1.0000\n P P6 1.0 0.17432768999999998 0.5845646599999998 0.6736713 1.0000\n P P7 1.0 0.5845646599999996 0.17432769 0.1736713 1.0000\n P P8 1.0 0.81811617 0.36495316000000005 0.73971511 1.0000\n P P9 1.0 0.44216255 0.7231134799999999 0.05844704 1.0000\n P P10 1.0 0.99674776 0.92586201 0.44440031 1.0000\n S S1 1.0 0.20216298 0.80332502 0.19212588 1.0000\n S S2 1.0 0.61442163 0.56126513 0.72967136 1.0000\n S S3 1.0 0.7903063400000002 0.39656501 0.16832379 1.0000\n S S4 1.0 0.69008346 0.9598321899999998 0.14183623 1.0000\n S S5 1.0 0.6021124199999995 0.66895358 0.5851276 1.0000\n S S6 1.0 0.19477042000000003 0.72201773 0.44983431 1.0000\n S S7 1.0 0.71349707 0.24786437999999994 0.3260679 1.0000\n S S8 1.0 0.8033250200000001 0.20216297999999996 0.69212588 1.0000\n S S9 1.0 0.5612651299999997 0.6144216299999999 0.22967136 1.0000\n S S10 1.0 0.72201773 0.19477042 0.94983431 1.0000\n S S11 1.0 0.15434347000000007 0.08015304000000002 0.9753644299999998 1.0000\n S S12 1.0 0.22158149000000002 0.8122667399999998 0.29172334 1.0000\n S S13 1.0 0.48607033000000005 0.005962110000000035 0.8880847 1.0000\n S S14 1.0 0.95983219 0.6900834600000002 0.64183623 1.0000\n S S15 1.0 0.3299643500000001 0.27695312 0.1555384 1.0000\n S S16 1.0 0.27695311999999994 0.32996435000000013 0.6555384 1.0000\n S S17 1.0 0.39656501 0.79030634 0.66832379 1.0000\n S S18 1.0 0.62260002 0.25594885000000006 0.42521616 1.0000\n S S19 1.0 0.57324737 0.35662665 0.51227968 1.0000\n S S20 1.0 0.09382755 0.5359752000000001 0.73512452 1.0000\n S S21 1.0 0.81226674 0.22158149000000002 0.79172334 1.0000\n S S22 1.0 0.7143742700000002 0.22688425999999998 0.60323811 1.0000\n S S23 1.0 0.08015304 0.15434346999999995 0.47536443 1.0000\n S S24 1.0 0.5103929000000001 0.99957069 0.03451649 1.0000\n S S25 1.0 0.9909387 0.0034837299999999935 0.38272083 1.0000\n S S26 1.0 0.25594885 0.6226000199999999 0.92521616 1.0000\n S S27 1.0 0.7294217199999998 0.79995508 0.4629601 1.0000\n S S28 1.0 0.005962110000000005 0.48607032999999994 0.3880847 1.0000\n S S29 1.0 0.003483730000000078 0.9909387000000001 0.88272083 1.0000\n S S30 1.0 0.5359752 0.09382754999999998 0.23512452 1.0000\n S S31 1.0 0.35662665000000005 0.57324737 0.01227968 1.0000\n S S32 1.0 0.79995508 0.7294217200000002 0.9629600999999999 1.0000\n S S33 1.0 0.22688426 0.71437427 0.10323811 1.0000\n S S34 1.0 0.24786438 0.7134970699999997 0.8260679 1.0000\n S S35 1.0 0.99957069 0.5103929 0.53451649 1.0000\n S S36 1.0 0.66895358 0.60211242 0.0851276 1.0000\n Sb Sb1 1.0 0.57457084356 0.32380683935999993 0.47844156528000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "941531ae-9226-43c8-9974-4d887f543a03", "mp_id": "mp-1245478", "action_prompt": "Insert a Mt atom in the line between atoms at indices 7 and 15, and the inserted atom must be 2.51 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Fe8N12\n_chemical_formula_sum \"Cr4 Fe8 N12\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Fe8N12Mt\n_chemical_formula_sum \"Cr4 Fe8 N12 Mt1\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n Mt Mt1 1.0 0.38641462085999984 0.4201679180099999 0.5507631566699999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "edb48b92-8fe4-44a5-8e96-21f3d9c24e29", "mp_id": "mp-1033433", "action_prompt": "Insert a Na atom in the line between atoms at indices 11 and 3, and the inserted atom must be 3.78 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrMg6NbO8\n_chemical_formula_sum \"Sr1 Mg6 Nb1 O8\"\n_cell_length_a 8.92237953\n_cell_length_b 4.49102413\n_cell_length_c 4.49102413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.2658066 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7341934 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.2658066 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7341934 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27408623 0.0 0.0 1.0000\n O O2 1.0 0.72591377 0.0 0.0 1.0000\n O O3 1.0 0.2622063 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7377937 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrMg6NbO8Na\n_chemical_formula_sum \"Sr1 Mg6 Nb1 O8 Na1\"\n_cell_length_a 8.92237953\n_cell_length_b 4.49102413\n_cell_length_c 4.49102413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.2658066 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7341934 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.2658066 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7341934 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27408623 0.0 0.0 1.0000\n O O2 1.0 0.72591377 0.0 0.0 1.0000\n O O3 1.0 0.2622063 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7377937 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na1 1.0 0.36350792969999995 0.10349999999999994 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "445bd744-b0ba-44a7-8cd3-fe7e36cb72b4", "mp_id": "mp-1518584", "action_prompt": "Insert a Bh atom in the line between atoms at indices 14 and 9, and the inserted atom must be 1.77 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmDyCo4O12\n_chemical_formula_sum \"Sm1 Dy1 Co4 O12\"\n_cell_length_a 5.2469997\n_cell_length_b 5.2469997\n_cell_length_c 7.48993786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.49999999999999994 0.75030204 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.24969796 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.24969796 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.75030204 1.0000\n O O1 1.0 0.2518829000000001 0.2518829000000001 0.24686352999999991 1.0000\n O O2 1.0 0.2518829000000001 0.2518829000000001 0.75313647 1.0000\n O O3 1.0 0.7481171000000001 0.7481171000000001 0.24686352999999991 1.0000\n O O4 1.0 0.7481171000000001 0.7481171000000001 0.75313647 1.0000\n O O5 1.0 0.7481171000000001 0.2518829000000001 0.75313647 1.0000\n O O6 1.0 0.7481171000000001 0.2518829000000001 0.24686352999999991 1.0000\n O O7 1.0 0.2518829000000001 0.7481171000000001 0.75313647 1.0000\n O O8 1.0 0.2518829000000001 0.7481171000000001 0.24686352999999991 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmDyCo4O12Bh\n_chemical_formula_sum \"Sm1 Dy1 Co4 O12 Bh1\"\n_cell_length_a 5.2469997\n_cell_length_b 5.2469997\n_cell_length_c 7.48993786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Dy Dy1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.49999999999999994 0.75030204 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.24969796 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.24969796 1.0000\n Co Co4 1.0 0.49999999999999994 0.0 0.75030204 1.0000\n O O1 1.0 0.2518829000000001 0.2518829000000001 0.24686352999999991 1.0000\n O O2 1.0 0.2518829000000001 0.2518829000000001 0.75313647 1.0000\n O O3 1.0 0.7481171000000001 0.7481171000000001 0.24686352999999991 1.0000\n O O4 1.0 0.7481171000000001 0.7481171000000001 0.75313647 1.0000\n O O5 1.0 0.7481171000000001 0.2518829000000001 0.75313647 1.0000\n O O6 1.0 0.7481171000000001 0.2518829000000001 0.24686352999999991 1.0000\n O O7 1.0 0.2518829000000001 0.7481171000000001 0.75313647 1.0000\n O O8 1.0 0.2518829000000001 0.7481171000000001 0.24686352999999991 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.0 0.0 1.0000\n Bh Bh1 1.0 0.29176566900000006 0.596765669 0.5987232232999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50d6ebf0-c7a2-47c8-b1fe-d1f4d6c9e460", "mp_id": "mp-2222843", "action_prompt": "Insert a Cd atom in the line between atoms at indices 2 and 3, and the inserted atom must be 1.27 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMgNiIO6\n_chemical_formula_sum \"K1 Mg1 Ni1 I1 O6\"\n_cell_length_a 5.243893\n_cell_length_b 5.24389277\n_cell_length_c 6.498199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000775000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.999974 1.0000\n Mg Mg1 1.0 0.0 0.0 0.500023 1.0000\n Ni Ni1 1.0 0.333333 0.666667 0.500018 1.0000\n I I1 1.0 0.666667 0.333333 0.500115 1.0000\n O O1 1.0 0.360084 0.027467 0.661183 1.0000\n O O2 1.0 0.9725329999999999 0.332617 0.661183 1.0000\n O O3 1.0 0.667383 0.639916 0.661183 1.0000\n O O4 1.0 0.972556 0.639956 0.338774 1.0000\n O O5 1.0 0.6674 0.027444 0.338774 1.0000\n O O6 1.0 0.3600439999999999 0.3325999999999999 0.338774 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMgNiIO6Cd\n_chemical_formula_sum \"K1 Mg1 Ni1 I1 O6 Cd1\"\n_cell_length_a 5.243893\n_cell_length_b 5.24389277\n_cell_length_c 6.498199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000775000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.999974 1.0000\n Mg Mg1 1.0 0.0 0.0 0.500023 1.0000\n Ni Ni1 1.0 0.333333 0.666667 0.500018 1.0000\n I I1 1.0 0.666667 0.333333 0.500115 1.0000\n O O1 1.0 0.360084 0.027467 0.661183 1.0000\n O O2 1.0 0.9725329999999999 0.332617 0.661183 1.0000\n O O3 1.0 0.667383 0.639916 0.661183 1.0000\n O O4 1.0 0.972556 0.639956 0.338774 1.0000\n O O5 1.0 0.6674 0.027444 0.338774 1.0000\n O O6 1.0 0.3600439999999999 0.3325999999999999 0.338774 1.0000\n Cd Cd1 1.0 0.47333328 0.52666672 0.50005874 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c65d778-998f-4e11-bb3d-8b23f5d4efbc", "mp_id": "mp-768873", "action_prompt": "Insert a Si atom in the line between atoms at indices 7 and 22, and the inserted atom must be 2.52 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Ge4O20\n_chemical_formula_sum \"Y8 Ge4 O20\"\n_cell_length_a 6.92273925\n_cell_length_b 6.76157492\n_cell_length_c 9.31830165\n_cell_angle_alpha 80.69413633000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6421977500000001 0.9878290200000003 0.15055144 1.0000\n Y Y2 1.0 0.85780225 0.48782902000000017 0.15055144 1.0000\n Y Y3 1.0 0.61950755 0.22991986999999997 0.47032193000000005 1.0000\n Y Y4 1.0 0.11950755 0.27008013000000003 0.52967807 1.0000\n Y Y5 1.0 0.88049245 0.7299198700000001 0.47032193000000005 1.0000\n Y Y6 1.0 0.38049245 0.7700801300000003 0.52967807 1.0000\n Y Y7 1.0 0.14219775 0.5121709800000003 0.84944856 1.0000\n Y Y8 1.0 0.35780225 0.012170979999999998 0.84944856 1.0000\n Ge Ge1 1.0 0.10096352 0.9891309100000003 0.20011162000000005 1.0000\n Ge Ge2 1.0 0.39903648 0.48913091000000014 0.20011162000000005 1.0000\n Ge Ge3 1.0 0.60096352 0.51086909 0.79988838 1.0000\n Ge Ge4 1.0 0.8990364800000002 0.010869089999999996 0.79988838 1.0000\n O O1 1.0 0.31034718 0.9897154700000004 0.0985491 1.0000\n O O2 1.0 0.92793917 0.16966070000000005 0.13635891000000003 1.0000\n O O3 1.0 0.18965282 0.48971547 0.0985491 1.0000\n O O4 1.0 0.56739973 0.2851637 0.21882947 1.0000\n O O5 1.0 0.57206083 0.6696607 0.13635891000000003 1.0000\n O O6 1.0 0.93260027 0.7851637000000001 0.21882947 1.0000\n O O7 1.0 0.87951729 0.41657041 0.39522841000000003 1.0000\n O O8 1.0 0.3540082500000001 0.47487115000000035 0.39066588 1.0000\n O O9 1.0 0.62048271 0.91657041 0.39522841000000003 1.0000\n O O10 1.0 0.14599175 0.9748711500000004 0.39066588 1.0000\n O O11 1.0 0.85400825 0.025128849999999998 0.60933412 1.0000\n O O12 1.0 0.37951729 0.08342959000000003 0.6047715900000001 1.0000\n O O13 1.0 0.64599175 0.5251288500000001 0.60933412 1.0000\n O O14 1.0 0.12048271 0.5834295900000004 0.6047715900000001 1.0000\n O O15 1.0 0.06739973 0.2148363 0.78117053 1.0000\n O O16 1.0 0.42793917 0.33033930000000006 0.86364109 1.0000\n O O17 1.0 0.43260027 0.7148363000000003 0.78117053 1.0000\n O O18 1.0 0.81034718 0.5102845300000002 0.9014509 1.0000\n O O19 1.0 0.07206083 0.8303393 0.86364109 1.0000\n O O20 1.0 0.68965282 0.010284529999999993 0.9014509 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Ge4O20Si\n_chemical_formula_sum \"Y8 Ge4 O20 Si1\"\n_cell_length_a 6.92273925\n_cell_length_b 6.76157492\n_cell_length_c 9.31830165\n_cell_angle_alpha 80.69413633000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6421977500000001 0.9878290200000003 0.15055144 1.0000\n Y Y2 1.0 0.85780225 0.48782902000000017 0.15055144 1.0000\n Y Y3 1.0 0.61950755 0.22991986999999997 0.47032193000000005 1.0000\n Y Y4 1.0 0.11950755 0.27008013000000003 0.52967807 1.0000\n Y Y5 1.0 0.88049245 0.7299198700000001 0.47032193000000005 1.0000\n Y Y6 1.0 0.38049245 0.7700801300000003 0.52967807 1.0000\n Y Y7 1.0 0.14219775 0.5121709800000003 0.84944856 1.0000\n Y Y8 1.0 0.35780225 0.012170979999999998 0.84944856 1.0000\n Ge Ge1 1.0 0.10096352 0.9891309100000003 0.20011162000000005 1.0000\n Ge Ge2 1.0 0.39903648 0.48913091000000014 0.20011162000000005 1.0000\n Ge Ge3 1.0 0.60096352 0.51086909 0.79988838 1.0000\n Ge Ge4 1.0 0.8990364800000002 0.010869089999999996 0.79988838 1.0000\n O O1 1.0 0.31034718 0.9897154700000004 0.0985491 1.0000\n O O2 1.0 0.92793917 0.16966070000000005 0.13635891000000003 1.0000\n O O3 1.0 0.18965282 0.48971547 0.0985491 1.0000\n O O4 1.0 0.56739973 0.2851637 0.21882947 1.0000\n O O5 1.0 0.57206083 0.6696607 0.13635891000000003 1.0000\n O O6 1.0 0.93260027 0.7851637000000001 0.21882947 1.0000\n O O7 1.0 0.87951729 0.41657041 0.39522841000000003 1.0000\n O O8 1.0 0.3540082500000001 0.47487115000000035 0.39066588 1.0000\n O O9 1.0 0.62048271 0.91657041 0.39522841000000003 1.0000\n O O10 1.0 0.14599175 0.9748711500000004 0.39066588 1.0000\n O O11 1.0 0.85400825 0.025128849999999998 0.60933412 1.0000\n O O12 1.0 0.37951729 0.08342959000000003 0.6047715900000001 1.0000\n O O13 1.0 0.64599175 0.5251288500000001 0.60933412 1.0000\n O O14 1.0 0.12048271 0.5834295900000004 0.6047715900000001 1.0000\n O O15 1.0 0.06739973 0.2148363 0.78117053 1.0000\n O O16 1.0 0.42793917 0.33033930000000006 0.86364109 1.0000\n O O17 1.0 0.43260027 0.7148363000000003 0.78117053 1.0000\n O O18 1.0 0.81034718 0.5102845300000002 0.9014509 1.0000\n O O19 1.0 0.07206083 0.8303393 0.86364109 1.0000\n O O20 1.0 0.68965282 0.010284529999999993 0.9014509 1.0000\n Si Si1 1.0 0.663465146 0.02015302792000001 0.70153806496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33ac9e93-5fc6-49fa-9a02-ea0953885bad", "mp_id": "mp-1246911", "action_prompt": "Insert a Ba atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.14 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Pb4N8\n_chemical_formula_sum \"Mn4 Pb4 N8\"\n_cell_length_a 5.843427\n_cell_length_b 7.69255\n_cell_length_c 5.283936\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.510309 0.872882 0.9883760000000001 1.0000\n Mn Mn2 1.0 0.489691 0.127118 0.48837600000000003 1.0000\n Mn Mn3 1.0 0.989691 0.37288200000000016 0.48837600000000003 1.0000\n Mn Mn4 1.0 0.010309 0.6271180000000003 0.9883760000000001 1.0000\n Pb Pb1 1.0 0.585813 0.369184 0.005039 1.0000\n Pb Pb2 1.0 0.4141870000000001 0.630816 0.505039 1.0000\n Pb Pb3 1.0 0.914187 0.8691840000000003 0.505039 1.0000\n Pb Pb4 1.0 0.085813 0.130816 0.005039 1.0000\n N N1 1.0 0.502655 0.9235100000000004 0.319233 1.0000\n N N2 1.0 0.497345 0.07649000000000002 0.8192330000000001 1.0000\n N N3 1.0 0.997345 0.42351000000000016 0.8192330000000001 1.0000\n N N4 1.0 0.002655 0.5764900000000003 0.319233 1.0000\n N N5 1.0 0.7380170000000001 0.25221000000000005 0.40935200000000005 1.0000\n N N6 1.0 0.261983 0.7477900000000003 0.909352 1.0000\n N N7 1.0 0.761983 0.75221 0.909352 1.0000\n N N8 1.0 0.238017 0.24779 0.40935200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Pb4N8Ba\n_chemical_formula_sum \"Mn4 Pb4 N8 Ba1\"\n_cell_length_a 5.843427\n_cell_length_b 7.69255\n_cell_length_c 5.283936\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.510309 0.872882 0.9883760000000001 1.0000\n Mn Mn2 1.0 0.489691 0.127118 0.48837600000000003 1.0000\n Mn Mn3 1.0 0.989691 0.37288200000000016 0.48837600000000003 1.0000\n Mn Mn4 1.0 0.010309 0.6271180000000003 0.9883760000000001 1.0000\n Pb Pb1 1.0 0.585813 0.369184 0.005039 1.0000\n Pb Pb2 1.0 0.4141870000000001 0.630816 0.505039 1.0000\n Pb Pb3 1.0 0.914187 0.8691840000000003 0.505039 1.0000\n Pb Pb4 1.0 0.085813 0.130816 0.005039 1.0000\n N N1 1.0 0.502655 0.9235100000000004 0.319233 1.0000\n N N2 1.0 0.497345 0.07649000000000002 0.8192330000000001 1.0000\n N N3 1.0 0.997345 0.42351000000000016 0.8192330000000001 1.0000\n N N4 1.0 0.002655 0.5764900000000003 0.319233 1.0000\n N N5 1.0 0.7380170000000001 0.25221000000000005 0.40935200000000005 1.0000\n N N6 1.0 0.261983 0.7477900000000003 0.909352 1.0000\n N N7 1.0 0.761983 0.75221 0.909352 1.0000\n N N8 1.0 0.238017 0.24779 0.40935200000000005 1.0000\n Ba Ba1 1.0 0.50179478 0.7862927600000004 0.400233 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8123226e-5299-44c3-945d-1bd00da81407", "mp_id": "mp-778104", "action_prompt": "Insert a Na atom in the line between atoms at indices 34 and 16, and the inserted atom must be 1.20 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8V8O20\n_chemical_formula_sum \"Na8 V8 O20\"\n_cell_length_a 5.347748\n_cell_length_b 6.609739\n_cell_length_c 17.007004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.776156 0.594501 0.943265 1.0000\n Na Na2 1.0 0.22384399999999996 0.594501 0.443265 1.0000\n Na Na3 1.0 0.276156 0.9054989999999999 0.943265 1.0000\n Na Na4 1.0 0.723844 0.9054989999999999 0.443265 1.0000\n Na Na5 1.0 0.276156 0.094501 0.556735 1.0000\n Na Na6 1.0 0.723844 0.094501 0.056735 1.0000\n Na Na7 1.0 0.776156 0.405499 0.556735 1.0000\n Na Na8 1.0 0.22384399999999996 0.405499 0.056735 1.0000\n V V1 1.0 0.292347 0.594101 0.650609 1.0000\n V V2 1.0 0.707653 0.594101 0.150609 1.0000\n V V3 1.0 0.792347 0.905899 0.650609 1.0000\n V V4 1.0 0.207653 0.905899 0.150609 1.0000\n V V5 1.0 0.207653 0.094101 0.34939100000000006 1.0000\n V V6 1.0 0.792347 0.094101 0.849391 1.0000\n V V7 1.0 0.292347 0.405899 0.849391 1.0000\n V V8 1.0 0.707653 0.405899 0.34939100000000006 1.0000\n O O1 1.0 0.24080899999999997 0.49999999999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7591909999999998 0.49999999999999994 0.25 1.0000\n O O3 1.0 0.219473 0.557337 0.930149 1.0000\n O O4 1.0 0.780527 0.557337 0.430149 1.0000\n O O5 1.0 0.629865 0.657313 0.638252 1.0000\n O O6 1.0 0.370135 0.657313 0.138252 1.0000\n O O7 1.0 0.129865 0.842687 0.638252 1.0000\n O O8 1.0 0.870135 0.842687 0.138252 1.0000\n O O9 1.0 0.719473 0.942663 0.930149 1.0000\n O O10 1.0 0.280527 0.942663 0.430149 1.0000\n O O11 1.0 0.740809 0.0 0.7500000000000003 1.0000\n O O12 1.0 0.259191 0.0 0.25 1.0000\n O O13 1.0 0.719473 0.057337 0.569851 1.0000\n O O14 1.0 0.280527 0.057337 0.069851 1.0000\n O O15 1.0 0.129865 0.157313 0.861748 1.0000\n O O16 1.0 0.870135 0.157313 0.361748 1.0000\n O O17 1.0 0.629865 0.342687 0.861748 1.0000\n O O18 1.0 0.370135 0.342687 0.361748 1.0000\n O O19 1.0 0.219473 0.442663 0.569851 1.0000\n O O20 1.0 0.780527 0.442663 0.069851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8V8O20Na\n_chemical_formula_sum \"Na9 V8 O20\"\n_cell_length_a 5.347748\n_cell_length_b 6.609739\n_cell_length_c 17.007004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.776156 0.594501 0.943265 1.0000\n Na Na2 1.0 0.22384399999999996 0.594501 0.443265 1.0000\n Na Na3 1.0 0.276156 0.9054989999999999 0.943265 1.0000\n Na Na4 1.0 0.723844 0.9054989999999999 0.443265 1.0000\n Na Na5 1.0 0.276156 0.094501 0.556735 1.0000\n Na Na6 1.0 0.723844 0.094501 0.056735 1.0000\n Na Na7 1.0 0.776156 0.405499 0.556735 1.0000\n Na Na8 1.0 0.22384399999999996 0.405499 0.056735 1.0000\n V V1 1.0 0.292347 0.594101 0.650609 1.0000\n V V2 1.0 0.707653 0.594101 0.150609 1.0000\n V V3 1.0 0.792347 0.905899 0.650609 1.0000\n V V4 1.0 0.207653 0.905899 0.150609 1.0000\n V V5 1.0 0.207653 0.094101 0.34939100000000006 1.0000\n V V6 1.0 0.792347 0.094101 0.849391 1.0000\n V V7 1.0 0.292347 0.405899 0.849391 1.0000\n V V8 1.0 0.707653 0.405899 0.34939100000000006 1.0000\n O O1 1.0 0.24080899999999997 0.49999999999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7591909999999998 0.49999999999999994 0.25 1.0000\n O O3 1.0 0.219473 0.557337 0.930149 1.0000\n O O4 1.0 0.780527 0.557337 0.430149 1.0000\n O O5 1.0 0.629865 0.657313 0.638252 1.0000\n O O6 1.0 0.370135 0.657313 0.138252 1.0000\n O O7 1.0 0.129865 0.842687 0.638252 1.0000\n O O8 1.0 0.870135 0.842687 0.138252 1.0000\n O O9 1.0 0.719473 0.942663 0.930149 1.0000\n O O10 1.0 0.280527 0.942663 0.430149 1.0000\n O O11 1.0 0.740809 0.0 0.7500000000000003 1.0000\n O O12 1.0 0.259191 0.0 0.25 1.0000\n O O13 1.0 0.719473 0.057337 0.569851 1.0000\n O O14 1.0 0.280527 0.057337 0.069851 1.0000\n O O15 1.0 0.129865 0.157313 0.861748 1.0000\n O O16 1.0 0.870135 0.157313 0.361748 1.0000\n O O17 1.0 0.629865 0.342687 0.861748 1.0000\n O O18 1.0 0.370135 0.342687 0.361748 1.0000\n O O19 1.0 0.219473 0.442663 0.569851 1.0000\n O O20 1.0 0.780527 0.442663 0.069851 1.0000\n Na Na9 1.0 0.22779403999999998 0.46502442999999993 0.6401091100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49d995d9-0875-48ce-97e7-3d78453299ee", "mp_id": "mp-1032803", "action_prompt": "Insert a Ga atom in the line between atoms at indices 4 and 1, and the inserted atom must be 2.14 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6MnZnO8\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6MnZnO8Ga\n_chemical_formula_sum \"Mg6 Mn1 Zn1 O8 Ga1\"\n_cell_length_a 8.60024287\n_cell_length_b 4.31000015\n_cell_length_c 4.31000015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25223637 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74776363 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25223637 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74776363 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.25459922 0.0 0.0 1.0000\n O O2 1.0 0.74540078 0.0 0.0 1.0000\n O O3 1.0 0.24958087000000004 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75041913 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga1 1.0 0.4269097291499999 0.4999999999999999 0.3524999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4b07aab-ceb6-4266-8133-acbd1f1e22fa", "mp_id": "mp-708997", "action_prompt": "Insert a Yb atom in the line between atoms at indices 4 and 56, and the inserted atom must be 1.70 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural H52C12N4F16\n_chemical_formula_sum \"H52 C12 N4 F16\"\n_cell_length_a 7.739209\n_cell_length_b 9.434008839999999\n_cell_length_c 10.84157983\n_cell_angle_alpha 102.60439327999998\n_cell_angle_beta 91.75593377999999\n_cell_angle_gamma 90.73244444\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.754477 0.734265 0.876335 1.0000\n H H2 1.0 0.245523 0.265735 0.123665 1.0000\n H H3 1.0 0.7802 0.425355 0.877499 1.0000\n H H4 1.0 0.2198 0.574645 0.122501 1.0000\n H H5 1.0 0.939762 0.253182 0.9522490000000001 1.0000\n H H6 1.0 0.060237999999999986 0.7468179999999998 0.047751 1.0000\n H H7 1.0 0.59773 0.275228 0.964415 1.0000\n H H8 1.0 0.40226999999999996 0.724772 0.035585 1.0000\n H H9 1.0 0.740554 0.78063 0.20522100000000001 1.0000\n H H10 1.0 0.259446 0.21937 0.794779 1.0000\n H H11 1.0 0.730692 0.07969899999999999 0.314544 1.0000\n H H12 1.0 0.269308 0.920301 0.685456 1.0000\n H H13 1.0 0.748049 0.09216199999999998 0.529894 1.0000\n H H14 1.0 0.251951 0.907838 0.4701060000000001 1.0000\n H H15 1.0 0.749393 0.33437 0.459041 1.0000\n H H16 1.0 0.250607 0.66563 0.540959 1.0000\n H H17 1.0 0.592963 0.9554339999999999 0.914424 1.0000\n H H18 1.0 0.407037 0.044566 0.085576 1.0000\n H H19 1.0 0.723836 0.01626200000000001 0.802755 1.0000\n H H20 1.0 0.276164 0.983738 0.19724500000000003 1.0000\n H H21 1.0 0.822091 0.9846819999999998 0.9474290000000001 1.0000\n H H22 1.0 0.177909 0.015318000000000003 0.05257100000000001 1.0000\n H H23 1.0 0.637132 0.6285449999999999 0.666695 1.0000\n H H24 1.0 0.362868 0.37145499999999987 0.333305 1.0000\n H H25 1.0 0.598741 0.810962 0.648523 1.0000\n H H26 1.0 0.401259 0.18903799999999998 0.351477 1.0000\n H H27 1.0 0.4880769999999999 0.7409349999999996 0.765953 1.0000\n H H28 1.0 0.511923 0.259065 0.234047 1.0000\n H H29 1.0 0.023033000000000012 0.823414 0.819247 1.0000\n H H30 1.0 0.976967 0.176586 0.18075300000000002 1.0000\n H H31 1.0 0.918949 0.8506439999999998 0.676622 1.0000\n H H32 1.0 0.081051 0.149356 0.323378 1.0000\n H H33 1.0 0.938425 0.6689569999999999 0.70158 1.0000\n H H34 1.0 0.061575 0.3310429999999999 0.29842 1.0000\n H H35 1.0 0.010133 0.726774 0.29119 1.0000\n H H36 1.0 0.989867 0.273226 0.70881 1.0000\n H H37 1.0 0.899904 0.66385 0.412228 1.0000\n H H38 1.0 0.100096 0.33615 0.587772 1.0000\n H H39 1.0 0.8934450000000002 0.853426 0.40501400000000004 1.0000\n H H40 1.0 0.106555 0.146574 0.594986 1.0000\n H H41 1.0 0.580097 0.8453189999999998 0.39477600000000007 1.0000\n H H42 1.0 0.419903 0.154681 0.605224 1.0000\n H H43 1.0 0.569607 0.655761 0.39862100000000006 1.0000\n H H44 1.0 0.4303930000000001 0.344239 0.601379 1.0000\n H H45 1.0 0.466381 0.7185599999999999 0.270365 1.0000\n H H46 1.0 0.533619 0.28144 0.7296350000000001 1.0000\n H H47 1.0 0.622877 0.5398129999999998 0.126555 1.0000\n H H48 1.0 0.377123 0.460187 0.8734450000000001 1.0000\n H H49 1.0 0.742474 0.484322 0.253174 1.0000\n H H50 1.0 0.257526 0.5156779999999999 0.746826 1.0000\n H H51 1.0 0.854478 0.545946 0.131231 1.0000\n H H52 1.0 0.145522 0.45405399999999996 0.868769 1.0000\n C C1 1.0 0.720917 0.950355 0.8740990000000001 1.0000\n C C2 1.0 0.279083 0.049645 0.125901 1.0000\n C C3 1.0 0.608157 0.739502 0.715384 1.0000\n C C4 1.0 0.391843 0.260498 0.28461600000000004 1.0000\n C C5 1.0 0.921578 0.7832539999999999 0.746972 1.0000\n C C6 1.0 0.078422 0.216746 0.253028 1.0000\n C C7 1.0 0.896996 0.7413719999999998 0.350209 1.0000\n C C8 1.0 0.103004 0.25862799999999997 0.649791 1.0000\n C C9 1.0 0.576459 0.734317 0.337971 1.0000\n C C10 1.0 0.423541 0.265683 0.662029 1.0000\n C C11 1.0 0.739445 0.558187 0.187921 1.0000\n C C12 1.0 0.260555 0.44181299999999996 0.812079 1.0000\n N N1 1.0 0.751319 0.79653 0.809203 1.0000\n N N2 1.0 0.248681 0.20346999999999996 0.190797 1.0000\n N N3 1.0 0.738425 0.7096 0.265637 1.0000\n N N4 1.0 0.261575 0.29040000000000005 0.7343630000000001 1.0000\n F F1 1.0 0.770233 0.308992 0.938663 1.0000\n F F2 1.0 0.229767 0.691008 0.061337 1.0000\n F F3 1.0 0.7901600000000001 0.5047819999999998 0.829916 1.0000\n F F4 1.0 0.20984000000000003 0.495218 0.170084 1.0000\n F F5 1.0 0.060009 0.21716700000000005 0.9547870000000002 1.0000\n F F6 1.0 0.939991 0.782833 0.045213 1.0000\n F F7 1.0 0.4735 0.25921 0.980548 1.0000\n F F8 1.0 0.5265 0.7407899999999998 0.019452 1.0000\n F F9 1.0 0.752377 0.17618500000000004 0.43765300000000007 1.0000\n F F10 1.0 0.247623 0.823815 0.562347 1.0000\n F F11 1.0 0.714487 0.009779999999999992 0.231455 1.0000\n F F12 1.0 0.285513 0.99022 0.768545 1.0000\n F F13 1.0 0.74535 0.02511999999999994 0.590181 1.0000\n F F14 1.0 0.25465 0.97488 0.409819 1.0000\n F F15 1.0 0.744842 0.44144 0.4693780000000001 1.0000\n F F16 1.0 0.255158 0.55856 0.530622 1.0000\n", "output": "data_image0\n_chemical_formula_structural H52C12N4F16Yb\n_chemical_formula_sum \"H52 C12 N4 F16 Yb1\"\n_cell_length_a 7.739209\n_cell_length_b 9.434008839999999\n_cell_length_c 10.84157983\n_cell_angle_alpha 102.60439327999998\n_cell_angle_beta 91.75593377999999\n_cell_angle_gamma 90.73244444\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.754477 0.734265 0.876335 1.0000\n H H2 1.0 0.245523 0.265735 0.123665 1.0000\n H H3 1.0 0.7802 0.425355 0.877499 1.0000\n H H4 1.0 0.2198 0.574645 0.122501 1.0000\n H H5 1.0 0.939762 0.253182 0.9522490000000001 1.0000\n H H6 1.0 0.060237999999999986 0.7468179999999998 0.047751 1.0000\n H H7 1.0 0.59773 0.275228 0.964415 1.0000\n H H8 1.0 0.40226999999999996 0.724772 0.035585 1.0000\n H H9 1.0 0.740554 0.78063 0.20522100000000001 1.0000\n H H10 1.0 0.259446 0.21937 0.794779 1.0000\n H H11 1.0 0.730692 0.07969899999999999 0.314544 1.0000\n H H12 1.0 0.269308 0.920301 0.685456 1.0000\n H H13 1.0 0.748049 0.09216199999999998 0.529894 1.0000\n H H14 1.0 0.251951 0.907838 0.4701060000000001 1.0000\n H H15 1.0 0.749393 0.33437 0.459041 1.0000\n H H16 1.0 0.250607 0.66563 0.540959 1.0000\n H H17 1.0 0.592963 0.9554339999999999 0.914424 1.0000\n H H18 1.0 0.407037 0.044566 0.085576 1.0000\n H H19 1.0 0.723836 0.01626200000000001 0.802755 1.0000\n H H20 1.0 0.276164 0.983738 0.19724500000000003 1.0000\n H H21 1.0 0.822091 0.9846819999999998 0.9474290000000001 1.0000\n H H22 1.0 0.177909 0.015318000000000003 0.05257100000000001 1.0000\n H H23 1.0 0.637132 0.6285449999999999 0.666695 1.0000\n H H24 1.0 0.362868 0.37145499999999987 0.333305 1.0000\n H H25 1.0 0.598741 0.810962 0.648523 1.0000\n H H26 1.0 0.401259 0.18903799999999998 0.351477 1.0000\n H H27 1.0 0.4880769999999999 0.7409349999999996 0.765953 1.0000\n H H28 1.0 0.511923 0.259065 0.234047 1.0000\n H H29 1.0 0.023033000000000012 0.823414 0.819247 1.0000\n H H30 1.0 0.976967 0.176586 0.18075300000000002 1.0000\n H H31 1.0 0.918949 0.8506439999999998 0.676622 1.0000\n H H32 1.0 0.081051 0.149356 0.323378 1.0000\n H H33 1.0 0.938425 0.6689569999999999 0.70158 1.0000\n H H34 1.0 0.061575 0.3310429999999999 0.29842 1.0000\n H H35 1.0 0.010133 0.726774 0.29119 1.0000\n H H36 1.0 0.989867 0.273226 0.70881 1.0000\n H H37 1.0 0.899904 0.66385 0.412228 1.0000\n H H38 1.0 0.100096 0.33615 0.587772 1.0000\n H H39 1.0 0.8934450000000002 0.853426 0.40501400000000004 1.0000\n H H40 1.0 0.106555 0.146574 0.594986 1.0000\n H H41 1.0 0.580097 0.8453189999999998 0.39477600000000007 1.0000\n H H42 1.0 0.419903 0.154681 0.605224 1.0000\n H H43 1.0 0.569607 0.655761 0.39862100000000006 1.0000\n H H44 1.0 0.4303930000000001 0.344239 0.601379 1.0000\n H H45 1.0 0.466381 0.7185599999999999 0.270365 1.0000\n H H46 1.0 0.533619 0.28144 0.7296350000000001 1.0000\n H H47 1.0 0.622877 0.5398129999999998 0.126555 1.0000\n H H48 1.0 0.377123 0.460187 0.8734450000000001 1.0000\n H H49 1.0 0.742474 0.484322 0.253174 1.0000\n H H50 1.0 0.257526 0.5156779999999999 0.746826 1.0000\n H H51 1.0 0.854478 0.545946 0.131231 1.0000\n H H52 1.0 0.145522 0.45405399999999996 0.868769 1.0000\n C C1 1.0 0.720917 0.950355 0.8740990000000001 1.0000\n C C2 1.0 0.279083 0.049645 0.125901 1.0000\n C C3 1.0 0.608157 0.739502 0.715384 1.0000\n C C4 1.0 0.391843 0.260498 0.28461600000000004 1.0000\n C C5 1.0 0.921578 0.7832539999999999 0.746972 1.0000\n C C6 1.0 0.078422 0.216746 0.253028 1.0000\n C C7 1.0 0.896996 0.7413719999999998 0.350209 1.0000\n C C8 1.0 0.103004 0.25862799999999997 0.649791 1.0000\n C C9 1.0 0.576459 0.734317 0.337971 1.0000\n C C10 1.0 0.423541 0.265683 0.662029 1.0000\n C C11 1.0 0.739445 0.558187 0.187921 1.0000\n C C12 1.0 0.260555 0.44181299999999996 0.812079 1.0000\n N N1 1.0 0.751319 0.79653 0.809203 1.0000\n N N2 1.0 0.248681 0.20346999999999996 0.190797 1.0000\n N N3 1.0 0.738425 0.7096 0.265637 1.0000\n N N4 1.0 0.261575 0.29040000000000005 0.7343630000000001 1.0000\n F F1 1.0 0.770233 0.308992 0.938663 1.0000\n F F2 1.0 0.229767 0.691008 0.061337 1.0000\n F F3 1.0 0.7901600000000001 0.5047819999999998 0.829916 1.0000\n F F4 1.0 0.20984000000000003 0.495218 0.170084 1.0000\n F F5 1.0 0.060009 0.21716700000000005 0.9547870000000002 1.0000\n F F6 1.0 0.939991 0.782833 0.045213 1.0000\n F F7 1.0 0.4735 0.25921 0.980548 1.0000\n F F8 1.0 0.5265 0.7407899999999998 0.019452 1.0000\n F F9 1.0 0.752377 0.17618500000000004 0.43765300000000007 1.0000\n F F10 1.0 0.247623 0.823815 0.562347 1.0000\n F F11 1.0 0.714487 0.009779999999999992 0.231455 1.0000\n F F12 1.0 0.285513 0.99022 0.768545 1.0000\n F F13 1.0 0.74535 0.02511999999999994 0.590181 1.0000\n F F14 1.0 0.25465 0.97488 0.409819 1.0000\n F F15 1.0 0.744842 0.44144 0.4693780000000001 1.0000\n F F16 1.0 0.255158 0.55856 0.530622 1.0000\n Yb Yb1 1.0 0.9345250079999999 0.4058427359999999 0.893129224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3d2b3ae-51f1-4900-97c4-3037bfa82712", "mp_id": "mp-1210133", "action_prompt": "Insert a La atom in the line between atoms at indices 1 and 40, and the inserted atom must be 1.08 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ga4P8O28\n_chemical_formula_sum \"Na4 Ga4 P8 O28\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ga4P8O28La\n_chemical_formula_sum \"Na4 Ga4 P8 O28 La1\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n La La1 1.0 0.5173512680000001 0.29281338400000007 0.5942066100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7940dd86-4773-45e7-8774-e54c3978281f", "mp_id": "mp-1226187", "action_prompt": "Insert a Lu atom in the line between atoms at indices 1 and 14, and the inserted atom must be 1.39 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs3Rb5Se4O16\n_chemical_formula_sum \"Cs3 Rb5 Se4 O16\"\n_cell_length_a 6.422812\n_cell_length_b 8.37181042\n_cell_length_c 11.19787457\n_cell_angle_alpha 90.03647125\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.327203 0.588954 1.0000\n Cs Cs2 1.0 0.75 0.827326 0.9111489999999998 1.0000\n Cs Cs3 1.0 0.25 0.672783 0.41102599999999995 1.0000\n Rb Rb1 1.0 0.25 0.17513399999999993 0.087913 1.0000\n Rb Rb2 1.0 0.75 0.506825 0.20572299999999996 1.0000\n Rb Rb3 1.0 0.75 0.007083999999999997 0.294049 1.0000\n Rb Rb4 1.0 0.25 0.492863 0.794364 1.0000\n Rb Rb5 1.0 0.25 0.9930299999999999 0.7059099999999999 1.0000\n Se Se1 1.0 0.75 0.271336 0.9205499999999999 1.0000\n Se Se2 1.0 0.75 0.771574 0.5800879999999999 1.0000\n Se Se3 1.0 0.25 0.728085 0.080089 1.0000\n Se Se4 1.0 0.25 0.22821199999999991 0.419446 1.0000\n O O1 1.0 0.75 0.47113 0.918995 1.0000\n O O2 1.0 0.75 0.9713879999999999 0.5810829999999999 1.0000\n O O3 1.0 0.25 0.5280339999999997 0.08109699999999999 1.0000\n O O4 1.0 0.25 0.02846299999999998 0.418891 1.0000\n O O5 1.0 0.75 0.20285299999999992 0.061917 1.0000\n O O6 1.0 0.75 0.7031279999999996 0.43871999999999994 1.0000\n O O7 1.0 0.25 0.7969659999999996 0.938883 1.0000\n O O8 1.0 0.25 0.296855 0.560847 1.0000\n O O9 1.0 0.964548 0.20344299999999993 0.850945 1.0000\n O O10 1.0 0.536135 0.703653 0.650098 1.0000\n O O11 1.0 0.463576 0.7968329999999998 0.150042 1.0000\n O O12 1.0 0.03638 0.29593499999999984 0.349069 1.0000\n O O13 1.0 0.036424 0.7968329999999998 0.150042 1.0000\n O O14 1.0 0.46362 0.29593499999999984 0.349069 1.0000\n O O15 1.0 0.535452 0.20344299999999993 0.850945 1.0000\n O O16 1.0 0.963865 0.703653 0.650098 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs3Rb5Se4O16Lu\n_chemical_formula_sum \"Cs3 Rb5 Se4 O16 Lu1\"\n_cell_length_a 6.422812\n_cell_length_b 8.37181042\n_cell_length_c 11.19787457\n_cell_angle_alpha 90.03647125\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.327203 0.588954 1.0000\n Cs Cs2 1.0 0.75 0.827326 0.9111489999999998 1.0000\n Cs Cs3 1.0 0.25 0.672783 0.41102599999999995 1.0000\n Rb Rb1 1.0 0.25 0.17513399999999993 0.087913 1.0000\n Rb Rb2 1.0 0.75 0.506825 0.20572299999999996 1.0000\n Rb Rb3 1.0 0.75 0.007083999999999997 0.294049 1.0000\n Rb Rb4 1.0 0.25 0.492863 0.794364 1.0000\n Rb Rb5 1.0 0.25 0.9930299999999999 0.7059099999999999 1.0000\n Se Se1 1.0 0.75 0.271336 0.9205499999999999 1.0000\n Se Se2 1.0 0.75 0.771574 0.5800879999999999 1.0000\n Se Se3 1.0 0.25 0.728085 0.080089 1.0000\n Se Se4 1.0 0.25 0.22821199999999991 0.419446 1.0000\n O O1 1.0 0.75 0.47113 0.918995 1.0000\n O O2 1.0 0.75 0.9713879999999999 0.5810829999999999 1.0000\n O O3 1.0 0.25 0.5280339999999997 0.08109699999999999 1.0000\n O O4 1.0 0.25 0.02846299999999998 0.418891 1.0000\n O O5 1.0 0.75 0.20285299999999992 0.061917 1.0000\n O O6 1.0 0.75 0.7031279999999996 0.43871999999999994 1.0000\n O O7 1.0 0.25 0.7969659999999996 0.938883 1.0000\n O O8 1.0 0.25 0.296855 0.560847 1.0000\n O O9 1.0 0.964548 0.20344299999999993 0.850945 1.0000\n O O10 1.0 0.536135 0.703653 0.650098 1.0000\n O O11 1.0 0.463576 0.7968329999999998 0.150042 1.0000\n O O12 1.0 0.03638 0.29593499999999984 0.349069 1.0000\n O O13 1.0 0.036424 0.7968329999999998 0.150042 1.0000\n O O14 1.0 0.46362 0.29593499999999984 0.349069 1.0000\n O O15 1.0 0.535452 0.20344299999999993 0.850945 1.0000\n O O16 1.0 0.963865 0.703653 0.650098 1.0000\n Lu Lu1 1.0 0.6815 0.786322996 0.7974318759999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2d0d895-23fc-4ec1-9c70-b8628d7eb7fb", "mp_id": "mp-774789", "action_prompt": "Insert a Br atom in the line between atoms at indices 29 and 30, and the inserted atom must be 4.05 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Co6Sb6O32Br\n_chemical_formula_sum \"Li8 Ti4 Co6 Sb6 O32 Br1\"\n_cell_length_a 6.16117543\n_cell_length_b 11.44884562\n_cell_length_c 10.63779233\n_cell_angle_alpha 117.31285160999998\n_cell_angle_beta 90.30429701\n_cell_angle_gamma 74.97335699\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.06413000000000003 0.892332 0.6093550000000001 1.0000\n Li Li2 1.0 0.5636380000000001 0.892042 0.10945 1.0000\n Li Li3 1.0 0.482794 0.983883 0.500671 1.0000\n Li Li4 1.0 0.9824449999999999 0.984043 0.000321 1.0000\n Li Li5 1.0 0.7403750000000001 0.504795 0.256157 1.0000\n Li Li6 1.0 0.23890500000000006 0.5043179999999999 0.75375 1.0000\n Li Li7 1.0 0.7842530000000001 0.40200700000000006 0.5391540000000001 1.0000\n Li Li8 1.0 0.28445 0.402082 0.039287 1.0000\n Ti Ti1 1.0 0.26820800000000006 0.503201 0.4118620000000001 1.0000\n Ti Ti2 1.0 0.768531 0.5026779999999998 0.911205 1.0000\n Ti Ti3 1.0 0.5539680000000001 0.9722700000000001 0.8062520000000002 1.0000\n Ti Ti4 1.0 0.05329299999999999 0.972059 0.305959 1.0000\n Co Co1 1.0 0.631749 0.21382799999999996 0.194397 1.0000\n Co Co2 1.0 0.6578429999999997 0.712576 0.524668 1.0000\n Co Co3 1.0 0.899117 0.7124780000000001 0.7650130000000003 1.0000\n Co Co4 1.0 0.131202 0.21407500000000002 0.6942480000000001 1.0000\n Co Co5 1.0 0.155082 0.710744 0.022973000000000007 1.0000\n Co Co6 1.0 0.39783399999999997 0.711014 0.265906 1.0000\n Sb Sb1 1.0 0.40816 0.7162390000000001 0.7702210000000002 1.0000\n Sb Sb2 1.0 0.9067580000000001 0.715589 0.268871 1.0000\n Sb Sb3 1.0 0.13747 0.21631600000000006 0.19524100000000008 1.0000\n Sb Sb4 1.0 0.6371960000000002 0.216476 0.695219 1.0000\n Sb Sb5 1.0 0.383646 0.21583099999999994 0.441467 1.0000\n Sb Sb6 1.0 0.883659 0.21685200000000002 0.9422590000000001 1.0000\n O O1 1.0 0.09294 0.337875 0.414702 1.0000\n O O2 1.0 0.5927250000000001 0.33900499999999995 0.915585 1.0000\n O O3 1.0 0.434035 0.10210999999999999 0.222403 1.0000\n O O4 1.0 0.9354689999999999 0.10261999999999999 0.722713 1.0000\n O O5 1.0 0.8367080000000001 0.31774 0.161293 1.0000\n O O6 1.0 0.334852 0.317066 0.659565 1.0000\n O O7 1.0 0.11300199999999999 0.800338 0.8957850000000002 1.0000\n O O8 1.0 0.6125730000000004 0.8000199999999998 0.39584700000000006 1.0000\n O O9 1.0 0.674085 0.10307700000000002 0.47539100000000006 1.0000\n O O10 1.0 0.17472 0.10352200000000002 0.976932 1.0000\n O O11 1.0 0.45113400000000003 0.586025 0.3785830000000001 1.0000\n O O12 1.0 0.950571 0.586509 0.878244 1.0000\n O O13 1.0 0.6968820000000001 0.605836 0.636479 1.0000\n O O14 1.0 0.19556700000000005 0.605922 0.136576 1.0000\n O O15 1.0 0.8052499999999999 0.85281 0.6827840000000002 1.0000\n O O16 1.0 0.30466199999999993 0.853112 0.182423 1.0000\n O O17 1.0 0.9725160000000002 0.5933489999999999 0.372276 1.0000\n O O18 1.0 0.47139900000000007 0.5936430000000001 0.872 1.0000\n O O19 1.0 0.22572900000000004 0.593385 0.6244520000000001 1.0000\n O O20 1.0 0.723473 0.59367 0.12486800000000002 1.0000\n O O21 1.0 0.313399 0.342951 0.196482 1.0000\n O O22 1.0 0.81291 0.344111 0.6970130000000001 1.0000\n O O23 1.0 0.532803 0.3430210000000001 0.4168610000000001 1.0000\n O O24 1.0 0.033181999999999996 0.34399900000000005 0.9169240000000001 1.0000\n O O25 1.0 0.3587710000000001 0.8483719999999999 0.687421 1.0000\n O O26 1.0 0.859123 0.847522 0.18626600000000007 1.0000\n O O27 1.0 0.5737350000000001 0.8484229999999999 0.901761 1.0000\n O O28 1.0 0.073075 0.847408 0.40047600000000005 1.0000\n O O29 1.0 0.956221 0.09427699999999999 0.214008 1.0000\n O O30 1.0 0.4566680000000001 0.092964 0.71393 1.0000\n O O31 1.0 0.20442900000000006 0.0935489999999999 0.461512 1.0000\n O O32 1.0 0.7045410000000001 0.09371699999999998 0.962079 1.0000\n Br Br1 1.0 0.14406100000000008 0.7326799199999999 0.8627142000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a543d10-164d-496c-91b9-e5146c34c7c3", "mp_id": "mp-694554", "action_prompt": "Insert a Eu atom in the line between atoms at indices 28 and 35, and the inserted atom must be 4.07 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6P8O28\n_chemical_formula_sum \"Mn6 P8 O28\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6P8O28Eu\n_chemical_formula_sum \"Mn6 P8 O28 Eu1\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n Eu Eu1 1.0 0.09681912592 0.043417744040000004 0.21938488072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0bf4b04-ce86-4c97-a545-04720bc1b463", "mp_id": "mp-2241417", "action_prompt": "Insert a Pu atom in the line between atoms at indices 11 and 12, and the inserted atom must be 1.42 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2MgMn2O8\n_chemical_formula_sum \"Na2 Mg1 Mn2 O8\"\n_cell_length_a 5.73591922\n_cell_length_b 5.73591922\n_cell_length_c 7.55996077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 57.525083220000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.08910102 0.08910102 0.00676376 1.0000\n Na Na2 1.0 0.08910102 0.08910102 0.49323624 1.0000\n Mg Mg1 1.0 0.8270595599999999 0.82705956 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.55926389 0.55926389 0.7499999999999997 1.0000\n Mn Mn2 1.0 0.41079898999999986 0.41079899 0.24999999999999992 1.0000\n O O1 1.0 0.26285771 0.7449375099999999 0.24999999999999992 1.0000\n O O2 1.0 0.20679946000000002 0.73856353 0.7499999999999997 1.0000\n O O3 1.0 0.6733812500000002 0.67338125 0.57968989 1.0000\n O O4 1.0 0.3186273999999999 0.3186274 0.07491747 1.0000\n O O5 1.0 0.3186273999999999 0.3186274 0.42508253 1.0000\n O O6 1.0 0.6733812500000002 0.67338125 0.9203101099999996 1.0000\n O O7 1.0 0.74493751 0.26285771 0.24999999999999992 1.0000\n O O8 1.0 0.73856353 0.20679946 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2MgMn2O8Pu\n_chemical_formula_sum \"Na2 Mg1 Mn2 O8 Pu1\"\n_cell_length_a 5.73591922\n_cell_length_b 5.73591922\n_cell_length_c 7.55996077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 57.525083220000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.08910102 0.08910102 0.00676376 1.0000\n Na Na2 1.0 0.08910102 0.08910102 0.49323624 1.0000\n Mg Mg1 1.0 0.8270595599999999 0.82705956 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.55926389 0.55926389 0.7499999999999997 1.0000\n Mn Mn2 1.0 0.41079898999999986 0.41079899 0.24999999999999992 1.0000\n O O1 1.0 0.26285771 0.7449375099999999 0.24999999999999992 1.0000\n O O2 1.0 0.20679946000000002 0.73856353 0.7499999999999997 1.0000\n O O3 1.0 0.6733812500000002 0.67338125 0.57968989 1.0000\n O O4 1.0 0.3186273999999999 0.3186274 0.07491747 1.0000\n O O5 1.0 0.3186273999999999 0.3186274 0.42508253 1.0000\n O O6 1.0 0.6733812500000002 0.67338125 0.9203101099999996 1.0000\n O O7 1.0 0.74493751 0.26285771 0.24999999999999992 1.0000\n O O8 1.0 0.73856353 0.20679946 0.7499999999999997 1.0000\n Pu Pu1 1.0 0.74255364148 0.2418919245 0.4369999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "99c25e41-8dad-4f42-91a2-6865b23b0f6c", "mp_id": "mp-1247837", "action_prompt": "Insert a Mc atom in the line between atoms at indices 45 and 15, and the inserted atom must be 1.92 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al16Zn8S32\n_chemical_formula_sum \"Al16 Zn8 S32\"\n_cell_length_a 6.159869\n_cell_length_b 7.399954\n_cell_length_c 26.387573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37599099999999996 0.251393 0.289707 1.0000\n Al Al2 1.0 0.376159 0.24933199999999997 0.7898919999999999 1.0000\n Al Al3 1.0 0.37599099999999996 0.748607 0.289707 1.0000\n Al Al4 1.0 0.376159 0.7506679999999998 0.7898919999999999 1.0000\n Al Al5 1.0 0.37624399999999997 0.248708 0.039902 1.0000\n Al Al6 1.0 0.375903 0.249129 0.539712 1.0000\n Al Al7 1.0 0.37624399999999997 0.751292 0.039902 1.0000\n Al Al8 1.0 0.375903 0.750871 0.539712 1.0000\n Al Al9 1.0 0.876159 0.250668 0.460108 1.0000\n Al Al10 1.0 0.8762439999999998 0.251292 0.210098 1.0000\n Al Al11 1.0 0.876159 0.749332 0.460108 1.0000\n Al Al12 1.0 0.8762439999999998 0.748708 0.210098 1.0000\n Al Al13 1.0 0.8759909999999999 0.248607 0.960293 1.0000\n Al Al14 1.0 0.8759029999999999 0.250871 0.710288 1.0000\n Al Al15 1.0 0.8759909999999999 0.751393 0.960293 1.0000\n Al Al16 1.0 0.8759029999999999 0.749129 0.710288 1.0000\n Zn Zn1 1.0 0.374114 0.49999999999999994 0.16796699999999998 1.0000\n Zn Zn2 1.0 0.374644 0.0 0.667945 1.0000\n Zn Zn3 1.0 0.3752739999999999 0.0 0.417489 1.0000\n Zn Zn4 1.0 0.373519 0.0 0.9183439999999999 1.0000\n Zn Zn5 1.0 0.8746439999999999 0.49999999999999994 0.582055 1.0000\n Zn Zn6 1.0 0.874114 0.0 0.082033 1.0000\n Zn Zn7 1.0 0.8735189999999999 0.49999999999999994 0.331656 1.0000\n Zn Zn8 1.0 0.8752739999999998 0.49999999999999994 0.832511 1.0000\n S S1 1.0 0.005533999999999999 0.260087 0.040718 1.0000\n S S2 1.0 0.9983909999999999 0.0 0.167838 1.0000\n S S3 1.0 0.005533999999999999 0.739913 0.040718 1.0000\n S S4 1.0 0.005350999999999999 0.239697 0.290551 1.0000\n S S5 1.0 0.9891359999999999 0.49999999999999994 0.166238 1.0000\n S S6 1.0 0.005416999999999999 0.241639 0.540453 1.0000\n S S7 1.0 0.005350999999999999 0.760303 0.290551 1.0000\n S S8 1.0 0.990509 0.0 0.667629 1.0000\n S S9 1.0 0.99709 0.49999999999999994 0.667286 1.0000\n S S10 1.0 0.005416999999999999 0.758361 0.540453 1.0000\n S S11 1.0 0.005597 0.242012 0.7906 1.0000\n S S12 1.0 0.005597 0.757988 0.7906 1.0000\n S S13 1.0 0.505597 0.257988 0.4594 1.0000\n S S14 1.0 0.505351 0.260303 0.959449 1.0000\n S S15 1.0 0.505534 0.239913 0.209282 1.0000\n S S16 1.0 0.505417 0.258361 0.709547 1.0000\n S S17 1.0 0.505597 0.742012 0.4594 1.0000\n S S18 1.0 0.505351 0.739697 0.959449 1.0000\n S S19 1.0 0.505417 0.7416389999999999 0.709547 1.0000\n S S20 1.0 0.505534 0.760087 0.209282 1.0000\n S S21 1.0 0.489136 0.0 0.083762 1.0000\n S S22 1.0 0.498391 0.49999999999999994 0.082162 1.0000\n S S23 1.0 0.4970899999999999 0.0 0.582714 1.0000\n S S24 1.0 0.490509 0.49999999999999994 0.582371 1.0000\n S S25 1.0 0.497012 0.0 0.8328829999999999 1.0000\n S S26 1.0 0.49089499999999997 0.49999999999999994 0.832665 1.0000\n S S27 1.0 0.498345 0.0 0.331884 1.0000\n S S28 1.0 0.48868299999999987 0.49999999999999994 0.333604 1.0000\n S S29 1.0 0.9908949999999999 0.0 0.41733499999999996 1.0000\n S S30 1.0 0.997012 0.49999999999999994 0.417117 1.0000\n S S31 1.0 0.9983449999999999 0.49999999999999994 0.918116 1.0000\n S S32 1.0 0.9886829999999998 0.0 0.916396 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al16Zn8S32Mc\n_chemical_formula_sum \"Al16 Zn8 S32 Mc1\"\n_cell_length_a 6.159869\n_cell_length_b 7.399954\n_cell_length_c 26.387573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37599099999999996 0.251393 0.289707 1.0000\n Al Al2 1.0 0.376159 0.24933199999999997 0.7898919999999999 1.0000\n Al Al3 1.0 0.37599099999999996 0.748607 0.289707 1.0000\n Al Al4 1.0 0.376159 0.7506679999999998 0.7898919999999999 1.0000\n Al Al5 1.0 0.37624399999999997 0.248708 0.039902 1.0000\n Al Al6 1.0 0.375903 0.249129 0.539712 1.0000\n Al Al7 1.0 0.37624399999999997 0.751292 0.039902 1.0000\n Al Al8 1.0 0.375903 0.750871 0.539712 1.0000\n Al Al9 1.0 0.876159 0.250668 0.460108 1.0000\n Al Al10 1.0 0.8762439999999998 0.251292 0.210098 1.0000\n Al Al11 1.0 0.876159 0.749332 0.460108 1.0000\n Al Al12 1.0 0.8762439999999998 0.748708 0.210098 1.0000\n Al Al13 1.0 0.8759909999999999 0.248607 0.960293 1.0000\n Al Al14 1.0 0.8759029999999999 0.250871 0.710288 1.0000\n Al Al15 1.0 0.8759909999999999 0.751393 0.960293 1.0000\n Al Al16 1.0 0.8759029999999999 0.749129 0.710288 1.0000\n Zn Zn1 1.0 0.374114 0.49999999999999994 0.16796699999999998 1.0000\n Zn Zn2 1.0 0.374644 0.0 0.667945 1.0000\n Zn Zn3 1.0 0.3752739999999999 0.0 0.417489 1.0000\n Zn Zn4 1.0 0.373519 0.0 0.9183439999999999 1.0000\n Zn Zn5 1.0 0.8746439999999999 0.49999999999999994 0.582055 1.0000\n Zn Zn6 1.0 0.874114 0.0 0.082033 1.0000\n Zn Zn7 1.0 0.8735189999999999 0.49999999999999994 0.331656 1.0000\n Zn Zn8 1.0 0.8752739999999998 0.49999999999999994 0.832511 1.0000\n S S1 1.0 0.005533999999999999 0.260087 0.040718 1.0000\n S S2 1.0 0.9983909999999999 0.0 0.167838 1.0000\n S S3 1.0 0.005533999999999999 0.739913 0.040718 1.0000\n S S4 1.0 0.005350999999999999 0.239697 0.290551 1.0000\n S S5 1.0 0.9891359999999999 0.49999999999999994 0.166238 1.0000\n S S6 1.0 0.005416999999999999 0.241639 0.540453 1.0000\n S S7 1.0 0.005350999999999999 0.760303 0.290551 1.0000\n S S8 1.0 0.990509 0.0 0.667629 1.0000\n S S9 1.0 0.99709 0.49999999999999994 0.667286 1.0000\n S S10 1.0 0.005416999999999999 0.758361 0.540453 1.0000\n S S11 1.0 0.005597 0.242012 0.7906 1.0000\n S S12 1.0 0.005597 0.757988 0.7906 1.0000\n S S13 1.0 0.505597 0.257988 0.4594 1.0000\n S S14 1.0 0.505351 0.260303 0.959449 1.0000\n S S15 1.0 0.505534 0.239913 0.209282 1.0000\n S S16 1.0 0.505417 0.258361 0.709547 1.0000\n S S17 1.0 0.505597 0.742012 0.4594 1.0000\n S S18 1.0 0.505351 0.739697 0.959449 1.0000\n S S19 1.0 0.505417 0.7416389999999999 0.709547 1.0000\n S S20 1.0 0.505534 0.760087 0.209282 1.0000\n S S21 1.0 0.489136 0.0 0.083762 1.0000\n S S22 1.0 0.498391 0.49999999999999994 0.082162 1.0000\n S S23 1.0 0.4970899999999999 0.0 0.582714 1.0000\n S S24 1.0 0.490509 0.49999999999999994 0.582371 1.0000\n S S25 1.0 0.497012 0.0 0.8328829999999999 1.0000\n S S26 1.0 0.49089499999999997 0.49999999999999994 0.832665 1.0000\n S S27 1.0 0.498345 0.0 0.331884 1.0000\n S S28 1.0 0.48868299999999987 0.49999999999999994 0.333604 1.0000\n S S29 1.0 0.9908949999999999 0.0 0.41733499999999996 1.0000\n S S30 1.0 0.997012 0.49999999999999994 0.417117 1.0000\n S S31 1.0 0.9983449999999999 0.49999999999999994 0.918116 1.0000\n S S32 1.0 0.9886829999999998 0.0 0.916396 1.0000\n Mc Mc1 1.0 0.5414273679999999 0.528400706 0.15376836400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "613b448d-a3b9-49d3-b58d-09b833ce0227", "mp_id": "mp-780727", "action_prompt": "Insert a Na atom in the line between atoms at indices 14 and 16, and the inserted atom must be 2.34 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V3Cr2O10\n_chemical_formula_sum \"Li4 V3 Cr2 O10\"\n_cell_length_a 5.130637\n_cell_length_b 5.15615823\n_cell_length_c 7.84703594\n_cell_angle_alpha 72.12691452000001\n_cell_angle_beta 72.12246838\n_cell_angle_gamma 79.78850535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.503821 0.776703 0.43204499999999996 1.0000\n Li Li2 1.0 0.9784979999999999 0.49973499999999993 0.506331 1.0000\n Li Li3 1.0 0.484703 0.381395 0.23190599999999995 1.0000\n Li Li4 1.0 0.499767 0.20153099999999996 0.589197 1.0000\n V V1 1.0 0.4998870000000001 0.9980449999999998 0.998922 1.0000\n V V2 1.0 0.995773 0.319728 0.88491 1.0000\n V V3 1.0 0.004206 0.690196 0.10742599999999998 1.0000\n Cr Cr1 1.0 0.011816000000000014 0.8994639999999999 0.688106 1.0000\n Cr Cr2 1.0 0.9957590000000001 0.098965 0.307332 1.0000\n O O1 1.0 0.22594200000000006 0.9704810000000001 0.8601899999999997 1.0000\n O O2 1.0 0.777889 0.668183 0.941903 1.0000\n O O3 1.0 0.779652 0.8776640000000002 0.536361 1.0000\n O O4 1.0 0.25373299999999993 0.768039 0.229417 1.0000\n O O5 1.0 0.21112700000000006 0.536955 0.670349 1.0000\n O O6 1.0 0.777753 0.4567339999999999 0.3293 1.0000\n O O7 1.0 0.764353 0.224051 0.772281 1.0000\n O O8 1.0 0.233353 0.130397 0.455961 1.0000\n O O9 1.0 0.22475299999999998 0.323119 0.05401699999999998 1.0000\n O O10 1.0 0.765018 0.059570000000000005 0.134645 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V3Cr2O10Na\n_chemical_formula_sum \"Li4 V3 Cr2 O10 Na1\"\n_cell_length_a 5.130637\n_cell_length_b 5.15615823\n_cell_length_c 7.84703594\n_cell_angle_alpha 72.12691452000001\n_cell_angle_beta 72.12246838\n_cell_angle_gamma 79.78850535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.503821 0.776703 0.43204499999999996 1.0000\n Li Li2 1.0 0.9784979999999999 0.49973499999999993 0.506331 1.0000\n Li Li3 1.0 0.484703 0.381395 0.23190599999999995 1.0000\n Li Li4 1.0 0.499767 0.20153099999999996 0.589197 1.0000\n V V1 1.0 0.4998870000000001 0.9980449999999998 0.998922 1.0000\n V V2 1.0 0.995773 0.319728 0.88491 1.0000\n V V3 1.0 0.004206 0.690196 0.10742599999999998 1.0000\n Cr Cr1 1.0 0.011816000000000014 0.8994639999999999 0.688106 1.0000\n Cr Cr2 1.0 0.9957590000000001 0.098965 0.307332 1.0000\n O O1 1.0 0.22594200000000006 0.9704810000000001 0.8601899999999997 1.0000\n O O2 1.0 0.777889 0.668183 0.941903 1.0000\n O O3 1.0 0.779652 0.8776640000000002 0.536361 1.0000\n O O4 1.0 0.25373299999999993 0.768039 0.229417 1.0000\n O O5 1.0 0.21112700000000006 0.536955 0.670349 1.0000\n O O6 1.0 0.777753 0.4567339999999999 0.3293 1.0000\n O O7 1.0 0.764353 0.224051 0.772281 1.0000\n O O8 1.0 0.233353 0.130397 0.455961 1.0000\n O O9 1.0 0.22475299999999998 0.323119 0.05401699999999998 1.0000\n O O10 1.0 0.765018 0.059570000000000005 0.134645 1.0000\n Na Na1 1.0 0.38524059999999993 0.221445023 0.42062258100000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8463beb0-e3b0-4a9a-8b78-0f3462cd9096", "mp_id": "mp-1196630", "action_prompt": "Insert a Ac atom in the line between atoms at indices 6 and 30, and the inserted atom must be 4.01 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12Ac\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12 Ac1\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n Ac Ac1 1.0 0.29862021499999986 0.777938995 0.49851192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9bd023fd-e31b-4129-b13b-a2f10ec0542c", "mp_id": "mp-1342607", "action_prompt": "Insert a In atom in the line between atoms at indices 16 and 9, and the inserted atom must be 1.64 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Mo4O12\n_chemical_formula_sum \"Mg4 Mo4 O12\"\n_cell_length_a 5.279528\n_cell_length_b 5.403173\n_cell_length_c 7.850493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.509809 0.03644 0.7500000000000003 1.0000\n Mg Mg2 1.0 0.009809 0.46355999999999997 0.25 1.0000\n Mg Mg3 1.0 0.9901909999999999 0.53644 0.7500000000000003 1.0000\n Mg Mg4 1.0 0.490191 0.96356 0.25 1.0000\n Mo Mo1 1.0 0.0 0.0 0.5 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.49999999999999994 0.5 1.0000\n Mo Mo3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mo Mo4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.373387 0.591321 0.25 1.0000\n O O2 1.0 0.8733869999999999 0.908679 0.7500000000000003 1.0000\n O O3 1.0 0.126613 0.091321 0.25 1.0000\n O O4 1.0 0.626613 0.408679 0.7500000000000003 1.0000\n O O5 1.0 0.167166 0.320247 0.9299350000000003 1.0000\n O O6 1.0 0.667166 0.179753 0.070065 1.0000\n O O7 1.0 0.332834 0.8202470000000001 0.570065 1.0000\n O O8 1.0 0.832834 0.679753 0.4299350000000002 1.0000\n O O9 1.0 0.167166 0.320247 0.570065 1.0000\n O O10 1.0 0.667166 0.179753 0.4299350000000002 1.0000\n O O11 1.0 0.832834 0.679753 0.070065 1.0000\n O O12 1.0 0.332834 0.8202470000000001 0.9299350000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Mo4O12In\n_chemical_formula_sum \"Mg4 Mo4 O12 In1\"\n_cell_length_a 5.279528\n_cell_length_b 5.403173\n_cell_length_c 7.850493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.509809 0.03644 0.7500000000000003 1.0000\n Mg Mg2 1.0 0.009809 0.46355999999999997 0.25 1.0000\n Mg Mg3 1.0 0.9901909999999999 0.53644 0.7500000000000003 1.0000\n Mg Mg4 1.0 0.490191 0.96356 0.25 1.0000\n Mo Mo1 1.0 0.0 0.0 0.5 1.0000\n Mo Mo2 1.0 0.4999999999999999 0.49999999999999994 0.5 1.0000\n Mo Mo3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mo Mo4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.373387 0.591321 0.25 1.0000\n O O2 1.0 0.8733869999999999 0.908679 0.7500000000000003 1.0000\n O O3 1.0 0.126613 0.091321 0.25 1.0000\n O O4 1.0 0.626613 0.408679 0.7500000000000003 1.0000\n O O5 1.0 0.167166 0.320247 0.9299350000000003 1.0000\n O O6 1.0 0.667166 0.179753 0.070065 1.0000\n O O7 1.0 0.332834 0.8202470000000001 0.570065 1.0000\n O O8 1.0 0.832834 0.679753 0.4299350000000002 1.0000\n O O9 1.0 0.167166 0.320247 0.570065 1.0000\n O O10 1.0 0.667166 0.179753 0.4299350000000002 1.0000\n O O11 1.0 0.832834 0.679753 0.070065 1.0000\n O O12 1.0 0.332834 0.8202470000000001 0.9299350000000003 1.0000\n In In1 1.0 0.393862941 0.5091336719999999 0.6278241350000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9185940-4576-4f5c-817c-11e24a586ef7", "mp_id": "mp-698063", "action_prompt": "Insert a In atom in the line between atoms at indices 10 and 29, and the inserted atom must be 5.13 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8P8H8O28\n_chemical_formula_sum \"Na8 P8 H8 O28\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8P8H8O28In\n_chemical_formula_sum \"Na8 P8 H8 O28 In1\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n In In1 1.0 0.8582913360000001 0.6129836879999999 0.634546068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e23da6d-79b5-4b35-ade4-da1fae03b4e9", "mp_id": "mp-1030158", "action_prompt": "Insert a Fl atom in the line between atoms at indices 10 and 0, and the inserted atom must be 16.49 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4MoW3Se4\n_chemical_formula_sum \"Te4 Mo1 W3 Se4\"\n_cell_length_a 3.43838273\n_cell_length_b 3.4383827300000003\n_cell_length_c 39.190401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705139 1.0000\n Te Te2 1.0 0.333333 0.666667 0.422058 1.0000\n Te Te3 1.0 0.333333 0.666667 0.517207 1.0000\n Te Te4 1.0 0.0 0.0 0.609985 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093935 1.0000\n W W1 1.0 0.0 0.0 0.469623 1.0000\n W W2 1.0 0.333333 0.666667 0.281812 1.0000\n W W3 1.0 0.333333 0.666667 0.6575719999999999 1.0000\n Se Se1 1.0 0.0 0.0 0.323653 1.0000\n Se Se2 1.0 0.333333 0.666667 0.052189 1.0000\n Se Se3 1.0 0.333333 0.666667 0.135647 1.0000\n Se Se4 1.0 0.0 0.0 0.23992699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4MoW3Se4Fl\n_chemical_formula_sum \"Te4 Mo1 W3 Se4 Fl1\"\n_cell_length_a 3.43838273\n_cell_length_b 3.4383827300000003\n_cell_length_c 39.190401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000014\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.705139 1.0000\n Te Te2 1.0 0.333333 0.666667 0.422058 1.0000\n Te Te3 1.0 0.333333 0.666667 0.517207 1.0000\n Te Te4 1.0 0.0 0.0 0.609985 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093935 1.0000\n W W1 1.0 0.0 0.0 0.469623 1.0000\n W W2 1.0 0.333333 0.666667 0.281812 1.0000\n W W3 1.0 0.333333 0.666667 0.6575719999999999 1.0000\n Se Se1 1.0 0.0 0.0 0.323653 1.0000\n Se Se2 1.0 0.333333 0.666667 0.052189 1.0000\n Se Se3 1.0 0.333333 0.666667 0.135647 1.0000\n Se Se4 1.0 0.0 0.0 0.23992699999999997 1.0000\n Fl Fl1 1.0 0.087999912 0.17600008800000003 0.5547931119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a827dd9a-3448-411d-abe9-2daf3ea80ac7", "mp_id": "mp-1199851", "action_prompt": "Insert a I atom in the line between atoms at indices 14 and 25, and the inserted atom must be 2.75 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4C12O32\n_chemical_formula_sum \"Er4 C12 O32\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4C12O32I\n_chemical_formula_sum \"Er4 C12 O32 I1\"\n_cell_length_a 7.231529\n_cell_length_b 8.885058\n_cell_length_c 12.686882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.750108 0.47130900000000003 0.800941 1.0000\n Er Er2 1.0 0.24989199999999998 0.9713090000000001 0.6990589999999999 1.0000\n Er Er3 1.0 0.7498919999999997 0.528691 0.300941 1.0000\n Er Er4 1.0 0.250108 0.028691 0.199059 1.0000\n C C1 1.0 0.4482689999999999 0.211973 0.954416 1.0000\n C C2 1.0 0.551731 0.7119730000000001 0.545584 1.0000\n C C3 1.0 0.05173099999999998 0.788027 0.454416 1.0000\n C C4 1.0 0.948269 0.288027 0.045584 1.0000\n C C5 1.0 0.9415499999999997 0.776415 0.038787 1.0000\n C C6 1.0 0.058449999999999995 0.276415 0.461213 1.0000\n C C7 1.0 0.55845 0.223585 0.538787 1.0000\n C C8 1.0 0.44154999999999983 0.723585 0.961213 1.0000\n C C9 1.0 0.024253 0.651811 0.742907 1.0000\n C C10 1.0 0.9757469999999997 0.151811 0.757093 1.0000\n C C11 1.0 0.4757469999999998 0.348189 0.24290699999999998 1.0000\n C C12 1.0 0.524253 0.848189 0.257093 1.0000\n O O1 1.0 0.87877 0.373806 0.987915 1.0000\n O O2 1.0 0.12123 0.873806 0.512085 1.0000\n O O3 1.0 0.6212299999999996 0.626194 0.487915 1.0000\n O O4 1.0 0.37877 0.12619400000000003 0.012084999999999999 1.0000\n O O5 1.0 0.517809 0.305892 0.902633 1.0000\n O O6 1.0 0.4821909999999999 0.805892 0.597367 1.0000\n O O7 1.0 0.9821909999999997 0.694108 0.402633 1.0000\n O O8 1.0 0.017809 0.194108 0.09736699999999998 1.0000\n O O9 1.0 0.8719189999999997 0.70648 0.971363 1.0000\n O O10 1.0 0.128081 0.20648 0.528637 1.0000\n O O11 1.0 0.628081 0.29352 0.471363 1.0000\n O O12 1.0 0.37191899999999994 0.79352 0.028637 1.0000\n O O13 1.0 0.511993 0.640519 0.900857 1.0000\n O O14 1.0 0.488007 0.140519 0.599143 1.0000\n O O15 1.0 0.9880069999999996 0.35948100000000005 0.400857 1.0000\n O O16 1.0 0.011992999999999995 0.859481 0.099143 1.0000\n O O17 1.0 0.8445329999999998 0.24611900000000003 0.773486 1.0000\n O O18 1.0 0.155467 0.746119 0.7265139999999999 1.0000\n O O19 1.0 0.655467 0.753881 0.273486 1.0000\n O O20 1.0 0.344533 0.253881 0.226514 1.0000\n O O21 1.0 0.051522 0.530991 0.7980759999999999 1.0000\n O O22 1.0 0.948478 0.030991 0.701924 1.0000\n O O23 1.0 0.4484779999999998 0.469009 0.298076 1.0000\n O O24 1.0 0.551522 0.969009 0.20192399999999996 1.0000\n O O25 1.0 0.5773559999999998 0.4623979999999999 0.668622 1.0000\n O O26 1.0 0.4226439999999999 0.9623980000000001 0.831378 1.0000\n O O27 1.0 0.922644 0.537602 0.168622 1.0000\n O O28 1.0 0.077356 0.037602 0.331378 1.0000\n O O29 1.0 0.856747 0.672741 0.706342 1.0000\n O O30 1.0 0.14325299999999996 0.172741 0.7936579999999999 1.0000\n O O31 1.0 0.6432529999999997 0.327259 0.20634199999999997 1.0000\n O O32 1.0 0.35674699999999987 0.827259 0.293658 1.0000\n I I1 1.0 0.2671473999999999 0.2631636 0.41434499999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75c3008d-3193-425a-94de-9e103d8021da", "mp_id": "mp-39540", "action_prompt": "Insert a Lu atom in the line between atoms at indices 22 and 19, and the inserted atom must be 2.95 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural CrSiH12O6F6\n_chemical_formula_sum \"Cr1 Si1 H12 O6 F6\"\n_cell_length_a 6.41852226\n_cell_length_b 6.41852226\n_cell_length_c 6.41852247\n_cell_angle_alpha 96.91522922\n_cell_angle_beta 96.91522922\n_cell_angle_gamma 96.91521851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.82609 0.317466 0.234416 1.0000\n H H2 1.0 0.937297 0.588314 0.7897049999999998 1.0000\n H H3 1.0 0.789705 0.9372970000000003 0.588314 1.0000\n H H4 1.0 0.765584 0.17391000000000004 0.6825339999999999 1.0000\n H H5 1.0 0.682534 0.765584 0.17390999999999998 1.0000\n H H6 1.0 0.411686 0.210295 0.062703 1.0000\n H H7 1.0 0.588314 0.789705 0.937297 1.0000\n H H8 1.0 0.317466 0.234416 0.82609 1.0000\n H H9 1.0 0.23441599999999999 0.82609 0.31746599999999997 1.0000\n H H10 1.0 0.21029500000000004 0.062703 0.411686 1.0000\n H H11 1.0 0.062703 0.4116860000000001 0.210295 1.0000\n H H12 1.0 0.17391 0.682534 0.765584 1.0000\n O O1 1.0 0.9400680000000001 0.307817 0.14574 1.0000\n O O2 1.0 0.8542600000000001 0.059932 0.692183 1.0000\n O O3 1.0 0.692183 0.85426 0.059932 1.0000\n O O4 1.0 0.3078170000000002 0.14574 0.940068 1.0000\n O O5 1.0 0.14574 0.940068 0.307817 1.0000\n O O6 1.0 0.05993200000000004 0.692183 0.85426 1.0000\n F F1 1.0 0.696592 0.676719 0.4333799999999999 1.0000\n F F2 1.0 0.676719 0.4333800000000001 0.6965919999999999 1.0000\n F F3 1.0 0.56662 0.303408 0.323281 1.0000\n F F4 1.0 0.43338000000000004 0.696592 0.676719 1.0000\n F F5 1.0 0.32328100000000004 0.56662 0.303408 1.0000\n F F6 1.0 0.3034080000000001 0.323281 0.56662 1.0000\n", "output": "data_image0\n_chemical_formula_structural CrSiH12O6F6Lu\n_chemical_formula_sum \"Cr1 Si1 H12 O6 F6 Lu1\"\n_cell_length_a 6.41852226\n_cell_length_b 6.41852226\n_cell_length_c 6.41852247\n_cell_angle_alpha 96.91522922\n_cell_angle_beta 96.91522922\n_cell_angle_gamma 96.91521851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.82609 0.317466 0.234416 1.0000\n H H2 1.0 0.937297 0.588314 0.7897049999999998 1.0000\n H H3 1.0 0.789705 0.9372970000000003 0.588314 1.0000\n H H4 1.0 0.765584 0.17391000000000004 0.6825339999999999 1.0000\n H H5 1.0 0.682534 0.765584 0.17390999999999998 1.0000\n H H6 1.0 0.411686 0.210295 0.062703 1.0000\n H H7 1.0 0.588314 0.789705 0.937297 1.0000\n H H8 1.0 0.317466 0.234416 0.82609 1.0000\n H H9 1.0 0.23441599999999999 0.82609 0.31746599999999997 1.0000\n H H10 1.0 0.21029500000000004 0.062703 0.411686 1.0000\n H H11 1.0 0.062703 0.4116860000000001 0.210295 1.0000\n H H12 1.0 0.17391 0.682534 0.765584 1.0000\n O O1 1.0 0.9400680000000001 0.307817 0.14574 1.0000\n O O2 1.0 0.8542600000000001 0.059932 0.692183 1.0000\n O O3 1.0 0.692183 0.85426 0.059932 1.0000\n O O4 1.0 0.3078170000000002 0.14574 0.940068 1.0000\n O O5 1.0 0.14574 0.940068 0.307817 1.0000\n O O6 1.0 0.05993200000000004 0.692183 0.85426 1.0000\n F F1 1.0 0.696592 0.676719 0.4333799999999999 1.0000\n F F2 1.0 0.676719 0.4333800000000001 0.6965919999999999 1.0000\n F F3 1.0 0.56662 0.303408 0.323281 1.0000\n F F4 1.0 0.43338000000000004 0.696592 0.676719 1.0000\n F F5 1.0 0.32328100000000004 0.56662 0.303408 1.0000\n F F6 1.0 0.3034080000000001 0.323281 0.56662 1.0000\n Lu Lu1 1.0 0.298582048 0.509069975 0.604168891 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4cae3e8-0bd8-4b1d-8e78-85654833308d", "mp_id": "mp-1095574", "action_prompt": "Insert a Np atom in the line between atoms at indices 5 and 0, and the inserted atom must be 3.05 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4\n_chemical_formula_sum \"Ce4 Ga4 Ag4\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4Np\n_chemical_formula_sum \"Ce4 Ga4 Ag4 Np1\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n Np Np1 1.0 0.511 0.34078357000000004 0.35352751400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91b9ee1f-3bc3-4b80-bcda-bb7378be24b3", "mp_id": "mp-1021280", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 13, and the inserted atom must be 2.47 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mg12Bi2\n_chemical_formula_sum \"Li2 Mg12 Bi2\"\n_cell_length_a 5.117583\n_cell_length_b 6.489678\n_cell_length_c 11.17583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.8362850000000001 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.336285 1.0000\n Mg Mg1 1.0 0.0 0.740918 0.578772 1.0000\n Mg Mg2 1.0 0.0 0.259082 0.578772 1.0000\n Mg Mg3 1.0 0.0 0.0 0.334901 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.749406 0.41616200000000003 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.250594 0.41616200000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16738 1.0000\n Mg Mg7 1.0 0.0 0.24091800000000005 0.078772 1.0000\n Mg Mg8 1.0 0.0 0.7590820000000003 0.078772 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.834901 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.249406 0.916162 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7505940000000002 0.916162 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66738 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.671566 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.49999999999999994 0.171566 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12Bi2At\n_chemical_formula_sum \"Li2 Mg12 Bi2 At1\"\n_cell_length_a 5.117583\n_cell_length_b 6.489678\n_cell_length_c 11.17583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.8362850000000001 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.336285 1.0000\n Mg Mg1 1.0 0.0 0.740918 0.578772 1.0000\n Mg Mg2 1.0 0.0 0.259082 0.578772 1.0000\n Mg Mg3 1.0 0.0 0.0 0.334901 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.749406 0.41616200000000003 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.250594 0.41616200000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16738 1.0000\n Mg Mg7 1.0 0.0 0.24091800000000005 0.078772 1.0000\n Mg Mg8 1.0 0.0 0.7590820000000003 0.078772 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.834901 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.249406 0.916162 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7505940000000002 0.916162 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66738 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.0 0.671566 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.49999999999999994 0.171566 1.0000\n At At1 1.0 0.4999999999999999 0.44136100400000006 0.725594988 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfd36c7e-21a8-4086-bacf-0c4e96444f41", "mp_id": "mp-26267", "action_prompt": "Insert a Bk atom in the line between atoms at indices 46 and 58, and the inserted atom must be 2.46 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cu4P16O48\n_chemical_formula_sum \"Li8 Cu4 P16 O48\"\n_cell_length_a 9.431263\n_cell_length_b 9.434133\n_cell_length_c 10.133788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.095791 0.008906 0.17936699999999994 1.0000\n Li Li2 1.0 0.904209 0.9910940000000001 0.820633 1.0000\n Li Li3 1.0 0.595791 0.9910940000000001 0.820633 1.0000\n Li Li4 1.0 0.404209 0.508906 0.32063299999999995 1.0000\n Li Li5 1.0 0.095791 0.508906 0.32063299999999995 1.0000\n Li Li6 1.0 0.404209 0.008906 0.17936699999999994 1.0000\n Li Li7 1.0 0.595791 0.4910939999999999 0.679367 1.0000\n Li Li8 1.0 0.904209 0.4910939999999999 0.679367 1.0000\n Cu Cu1 1.0 0.75 0.002378 0.206487 1.0000\n Cu Cu2 1.0 0.25 0.49762199999999995 0.7064869999999998 1.0000\n Cu Cu3 1.0 0.75 0.502378 0.293513 1.0000\n Cu Cu4 1.0 0.25 0.997622 0.7935129999999999 1.0000\n P P1 1.0 0.75 0.776576 0.46596999999999994 1.0000\n P P2 1.0 0.25 0.723424 0.9659699999999999 1.0000\n P P3 1.0 0.034351 0.787053 0.604622 1.0000\n P P4 1.0 0.465649 0.787053 0.604622 1.0000\n P P5 1.0 0.75 0.19822 0.6107499999999999 1.0000\n P P6 1.0 0.534351 0.21294699999999997 0.39537799999999995 1.0000\n P P7 1.0 0.9656490000000001 0.21294699999999997 0.39537799999999995 1.0000\n P P8 1.0 0.25 0.22342399999999998 0.53403 1.0000\n P P9 1.0 0.75 0.276576 0.03402999999999999 1.0000\n P P10 1.0 0.034351 0.287053 0.895378 1.0000\n P P11 1.0 0.465649 0.287053 0.895378 1.0000\n P P12 1.0 0.25 0.30178 0.11075 1.0000\n P P13 1.0 0.75 0.69822 0.8892499999999999 1.0000\n P P14 1.0 0.534351 0.712947 0.104622 1.0000\n P P15 1.0 0.9656490000000001 0.712947 0.104622 1.0000\n P P16 1.0 0.25 0.80178 0.38924999999999993 1.0000\n O O1 1.0 0.117194 0.350088 0.021023999999999998 1.0000\n O O2 1.0 0.06239000000000001 0.881992 0.72177 1.0000\n O O3 1.0 0.25 0.883527 0.9504709999999997 1.0000\n O O4 1.0 0.25 0.898122 0.27201699999999995 1.0000\n O O5 1.0 0.75 0.101878 0.727983 1.0000\n O O6 1.0 0.75 0.11647299999999998 0.049529 1.0000\n O O7 1.0 0.56239 0.118008 0.27823 1.0000\n O O8 1.0 0.93761 0.118008 0.27823 1.0000\n O O9 1.0 0.054409000000000006 0.129507 0.8837169999999998 1.0000\n O O10 1.0 0.44559099999999996 0.129507 0.8837169999999998 1.0000\n O O11 1.0 0.25 0.135517 0.6558859999999997 1.0000\n O O12 1.0 0.617194 0.149912 0.5210239999999999 1.0000\n O O13 1.0 0.8828060000000001 0.149912 0.5210239999999999 1.0000\n O O14 1.0 0.25 0.144586 0.129222 1.0000\n O O15 1.0 0.125046 0.176087 0.437665 1.0000\n O O16 1.0 0.374954 0.176087 0.437665 1.0000\n O O17 1.0 0.625046 0.323913 0.9376649999999999 1.0000\n O O18 1.0 0.8749540000000001 0.323913 0.9376649999999999 1.0000\n O O19 1.0 0.75 0.355414 0.629222 1.0000\n O O20 1.0 0.43761 0.881992 0.72177 1.0000\n O O21 1.0 0.382806 0.350088 0.021023999999999998 1.0000\n O O22 1.0 0.75 0.364483 0.155886 1.0000\n O O23 1.0 0.554409 0.370493 0.38371699999999986 1.0000\n O O24 1.0 0.9455909999999998 0.370493 0.38371699999999986 1.0000\n O O25 1.0 0.06239000000000001 0.381992 0.7782299999999998 1.0000\n O O26 1.0 0.43761 0.381992 0.7782299999999998 1.0000\n O O27 1.0 0.25 0.383527 0.549529 1.0000\n O O28 1.0 0.25 0.398122 0.227983 1.0000\n O O29 1.0 0.75 0.601878 0.772017 1.0000\n O O30 1.0 0.75 0.616473 0.450471 1.0000\n O O31 1.0 0.56239 0.618008 0.22177 1.0000\n O O32 1.0 0.93761 0.618008 0.22177 1.0000\n O O33 1.0 0.054409000000000006 0.629507 0.616283 1.0000\n O O34 1.0 0.44559099999999996 0.629507 0.616283 1.0000\n O O35 1.0 0.25 0.635517 0.8441139999999999 1.0000\n O O36 1.0 0.617194 0.649912 0.9789759999999998 1.0000\n O O37 1.0 0.8828060000000001 0.649912 0.9789759999999998 1.0000\n O O38 1.0 0.25 0.644586 0.3707779999999999 1.0000\n O O39 1.0 0.125046 0.676087 0.06233499999999999 1.0000\n O O40 1.0 0.374954 0.676087 0.06233499999999999 1.0000\n O O41 1.0 0.625046 0.823913 0.562335 1.0000\n O O42 1.0 0.8749540000000001 0.823913 0.562335 1.0000\n O O43 1.0 0.75 0.855414 0.8707779999999999 1.0000\n O O44 1.0 0.117194 0.8500879999999998 0.47897599999999996 1.0000\n O O45 1.0 0.9455909999999998 0.8704930000000001 0.116283 1.0000\n O O46 1.0 0.75 0.864483 0.344114 1.0000\n O O47 1.0 0.554409 0.8704930000000001 0.116283 1.0000\n O O48 1.0 0.382806 0.8500879999999998 0.47897599999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cu4P16O48Bk\n_chemical_formula_sum \"Li8 Cu4 P16 O48 Bk1\"\n_cell_length_a 9.431263\n_cell_length_b 9.434133\n_cell_length_c 10.133788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.095791 0.008906 0.17936699999999994 1.0000\n Li Li2 1.0 0.904209 0.9910940000000001 0.820633 1.0000\n Li Li3 1.0 0.595791 0.9910940000000001 0.820633 1.0000\n Li Li4 1.0 0.404209 0.508906 0.32063299999999995 1.0000\n Li Li5 1.0 0.095791 0.508906 0.32063299999999995 1.0000\n Li Li6 1.0 0.404209 0.008906 0.17936699999999994 1.0000\n Li Li7 1.0 0.595791 0.4910939999999999 0.679367 1.0000\n Li Li8 1.0 0.904209 0.4910939999999999 0.679367 1.0000\n Cu Cu1 1.0 0.75 0.002378 0.206487 1.0000\n Cu Cu2 1.0 0.25 0.49762199999999995 0.7064869999999998 1.0000\n Cu Cu3 1.0 0.75 0.502378 0.293513 1.0000\n Cu Cu4 1.0 0.25 0.997622 0.7935129999999999 1.0000\n P P1 1.0 0.75 0.776576 0.46596999999999994 1.0000\n P P2 1.0 0.25 0.723424 0.9659699999999999 1.0000\n P P3 1.0 0.034351 0.787053 0.604622 1.0000\n P P4 1.0 0.465649 0.787053 0.604622 1.0000\n P P5 1.0 0.75 0.19822 0.6107499999999999 1.0000\n P P6 1.0 0.534351 0.21294699999999997 0.39537799999999995 1.0000\n P P7 1.0 0.9656490000000001 0.21294699999999997 0.39537799999999995 1.0000\n P P8 1.0 0.25 0.22342399999999998 0.53403 1.0000\n P P9 1.0 0.75 0.276576 0.03402999999999999 1.0000\n P P10 1.0 0.034351 0.287053 0.895378 1.0000\n P P11 1.0 0.465649 0.287053 0.895378 1.0000\n P P12 1.0 0.25 0.30178 0.11075 1.0000\n P P13 1.0 0.75 0.69822 0.8892499999999999 1.0000\n P P14 1.0 0.534351 0.712947 0.104622 1.0000\n P P15 1.0 0.9656490000000001 0.712947 0.104622 1.0000\n P P16 1.0 0.25 0.80178 0.38924999999999993 1.0000\n O O1 1.0 0.117194 0.350088 0.021023999999999998 1.0000\n O O2 1.0 0.06239000000000001 0.881992 0.72177 1.0000\n O O3 1.0 0.25 0.883527 0.9504709999999997 1.0000\n O O4 1.0 0.25 0.898122 0.27201699999999995 1.0000\n O O5 1.0 0.75 0.101878 0.727983 1.0000\n O O6 1.0 0.75 0.11647299999999998 0.049529 1.0000\n O O7 1.0 0.56239 0.118008 0.27823 1.0000\n O O8 1.0 0.93761 0.118008 0.27823 1.0000\n O O9 1.0 0.054409000000000006 0.129507 0.8837169999999998 1.0000\n O O10 1.0 0.44559099999999996 0.129507 0.8837169999999998 1.0000\n O O11 1.0 0.25 0.135517 0.6558859999999997 1.0000\n O O12 1.0 0.617194 0.149912 0.5210239999999999 1.0000\n O O13 1.0 0.8828060000000001 0.149912 0.5210239999999999 1.0000\n O O14 1.0 0.25 0.144586 0.129222 1.0000\n O O15 1.0 0.125046 0.176087 0.437665 1.0000\n O O16 1.0 0.374954 0.176087 0.437665 1.0000\n O O17 1.0 0.625046 0.323913 0.9376649999999999 1.0000\n O O18 1.0 0.8749540000000001 0.323913 0.9376649999999999 1.0000\n O O19 1.0 0.75 0.355414 0.629222 1.0000\n O O20 1.0 0.43761 0.881992 0.72177 1.0000\n O O21 1.0 0.382806 0.350088 0.021023999999999998 1.0000\n O O22 1.0 0.75 0.364483 0.155886 1.0000\n O O23 1.0 0.554409 0.370493 0.38371699999999986 1.0000\n O O24 1.0 0.9455909999999998 0.370493 0.38371699999999986 1.0000\n O O25 1.0 0.06239000000000001 0.381992 0.7782299999999998 1.0000\n O O26 1.0 0.43761 0.381992 0.7782299999999998 1.0000\n O O27 1.0 0.25 0.383527 0.549529 1.0000\n O O28 1.0 0.25 0.398122 0.227983 1.0000\n O O29 1.0 0.75 0.601878 0.772017 1.0000\n O O30 1.0 0.75 0.616473 0.450471 1.0000\n O O31 1.0 0.56239 0.618008 0.22177 1.0000\n O O32 1.0 0.93761 0.618008 0.22177 1.0000\n O O33 1.0 0.054409000000000006 0.629507 0.616283 1.0000\n O O34 1.0 0.44559099999999996 0.629507 0.616283 1.0000\n O O35 1.0 0.25 0.635517 0.8441139999999999 1.0000\n O O36 1.0 0.617194 0.649912 0.9789759999999998 1.0000\n O O37 1.0 0.8828060000000001 0.649912 0.9789759999999998 1.0000\n O O38 1.0 0.25 0.644586 0.3707779999999999 1.0000\n O O39 1.0 0.125046 0.676087 0.06233499999999999 1.0000\n O O40 1.0 0.374954 0.676087 0.06233499999999999 1.0000\n O O41 1.0 0.625046 0.823913 0.562335 1.0000\n O O42 1.0 0.8749540000000001 0.823913 0.562335 1.0000\n O O43 1.0 0.75 0.855414 0.8707779999999999 1.0000\n O O44 1.0 0.117194 0.8500879999999998 0.47897599999999996 1.0000\n O O45 1.0 0.9455909999999998 0.8704930000000001 0.116283 1.0000\n O O46 1.0 0.75 0.864483 0.344114 1.0000\n O O47 1.0 0.554409 0.8704930000000001 0.116283 1.0000\n O O48 1.0 0.382806 0.8500879999999998 0.47897599999999996 1.0000\n Bk Bk1 1.0 0.6599472 0.48145911999999996 0.4336450399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9733564a-56db-4251-9c20-c8d1e2a9de50", "mp_id": "mp-1224477", "action_prompt": "Insert a Zn atom in the line between atoms at indices 19 and 7, and the inserted atom must be 1.54 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural H11IN2O6\n_chemical_formula_sum \"H11 I1 N2 O6\"\n_cell_length_a 5.540447\n_cell_length_b 5.54602506\n_cell_length_c 5.55388201\n_cell_angle_alpha 77.76500148\n_cell_angle_beta 77.61327356\n_cell_angle_gamma 77.87890795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.34944000000000003 0.26766 0.544498 1.0000\n H H2 1.0 0.550101 0.346249 0.267576 1.0000\n H H3 1.0 0.27208000000000004 0.5458479999999999 0.348674 1.0000\n H H4 1.0 0.6551070000000001 0.7297399999999998 0.450613 1.0000\n H H5 1.0 0.4552969999999995 0.6505590000000001 0.729159 1.0000\n H H6 1.0 0.73412 0.45192 0.652706 1.0000\n H H7 1.0 0.26801799999999976 0.272141 0.270862 1.0000\n H H8 1.0 0.727944 0.731635 0.729599 1.0000\n H H9 1.0 0.024913999999999988 0.97036 0.44798899999999997 1.0000\n H H10 1.0 0.44148000000000037 0.01429400000000002 0.9776539999999999 1.0000\n H H11 1.0 0.027741 0.554507 0.983433 1.0000\n I I1 1.0 0.975086 0.015865000000000046 0.9977869999999999 1.0000\n N N1 1.0 0.36184900000000003 0.359517 0.359015 1.0000\n N N2 1.0 0.642389 0.639211 0.638445 1.0000\n O O1 1.0 0.11032200000000002 0.8672299999999998 0.312358 1.0000\n O O2 1.0 0.315445 0.099239 0.863836 1.0000\n O O3 1.0 0.870478 0.319851 0.109654 1.0000\n O O4 1.0 0.9022140000000001 0.13276299999999994 0.67889 1.0000\n O O5 1.0 0.679098 0.8923479999999998 0.132742 1.0000\n O O6 1.0 0.13830700000000007 0.685613 0.9032579999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H11IN2O6Zn\n_chemical_formula_sum \"H11 I1 N2 O6 Zn1\"\n_cell_length_a 5.540447\n_cell_length_b 5.54602506\n_cell_length_c 5.55388201\n_cell_angle_alpha 77.76500148\n_cell_angle_beta 77.61327356\n_cell_angle_gamma 77.87890795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.34944000000000003 0.26766 0.544498 1.0000\n H H2 1.0 0.550101 0.346249 0.267576 1.0000\n H H3 1.0 0.27208000000000004 0.5458479999999999 0.348674 1.0000\n H H4 1.0 0.6551070000000001 0.7297399999999998 0.450613 1.0000\n H H5 1.0 0.4552969999999995 0.6505590000000001 0.729159 1.0000\n H H6 1.0 0.73412 0.45192 0.652706 1.0000\n H H7 1.0 0.26801799999999976 0.272141 0.270862 1.0000\n H H8 1.0 0.727944 0.731635 0.729599 1.0000\n H H9 1.0 0.024913999999999988 0.97036 0.44798899999999997 1.0000\n H H10 1.0 0.44148000000000037 0.01429400000000002 0.9776539999999999 1.0000\n H H11 1.0 0.027741 0.554507 0.983433 1.0000\n I I1 1.0 0.975086 0.015865000000000046 0.9977869999999999 1.0000\n N N1 1.0 0.36184900000000003 0.359517 0.359015 1.0000\n N N2 1.0 0.642389 0.639211 0.638445 1.0000\n O O1 1.0 0.11032200000000002 0.8672299999999998 0.312358 1.0000\n O O2 1.0 0.315445 0.099239 0.863836 1.0000\n O O3 1.0 0.870478 0.319851 0.109654 1.0000\n O O4 1.0 0.9022140000000001 0.13276299999999994 0.67889 1.0000\n O O5 1.0 0.679098 0.8923479999999998 0.132742 1.0000\n O O6 1.0 0.13830700000000007 0.685613 0.9032579999999999 1.0000\n Zn Zn1 1.0 0.41720530100000003 0.707381406 0.8211172929999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5c6dc9a-a2a3-4435-bee6-dc8ce81b1ebe", "mp_id": "mp-1176707", "action_prompt": "Insert a Sg atom in the line between atoms at indices 15 and 21, and the inserted atom must be 2.01 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe6F18\n_chemical_formula_sum \"Li6 Fe6 F18\"\n_cell_length_a 7.021042\n_cell_length_b 7.236590739999999\n_cell_length_c 7.87495474\n_cell_angle_alpha 94.44735984\n_cell_angle_beta 102.93816258\n_cell_angle_gamma 90.0939888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.266091 0.45364999999999983 0.08195 1.0000\n Li Li2 1.0 0.593527 0.24160999999999994 0.330702 1.0000\n Li Li3 1.0 0.07377400000000002 0.245122 0.336517 1.0000\n Li Li4 1.0 0.9262260000000002 0.754878 0.663483 1.0000\n Li Li5 1.0 0.4064730000000001 0.7583899999999999 0.669298 1.0000\n Li Li6 1.0 0.733909 0.54635 0.91805 1.0000\n Fe Fe1 1.0 0.761052 0.039928 0.03737500000000002 1.0000\n Fe Fe2 1.0 0.23894800000000008 0.9600719999999997 0.9626250000000003 1.0000\n Fe Fe3 1.0 0.562812 0.739624 0.264088 1.0000\n Fe Fe4 1.0 0.07527500000000001 0.7455619999999996 0.273578 1.0000\n Fe Fe5 1.0 0.9247250000000004 0.254438 0.7264220000000002 1.0000\n Fe Fe6 1.0 0.4371880000000002 0.260376 0.735912 1.0000\n F F1 1.0 0.778143 0.7517169999999996 0.083166 1.0000\n F F2 1.0 0.268324 0.708977 0.07687 1.0000\n F F3 1.0 0.50125 0.00425 0.174948 1.0000\n F F4 1.0 0.5195800000000002 0.46462799999999993 0.23099000000000008 1.0000\n F F5 1.0 0.81908 0.188414 0.269627 1.0000\n F F6 1.0 0.099866 0.470531 0.24341 1.0000\n F F7 1.0 0.09396800000000001 0.006879999999999998 0.176617 1.0000\n F F8 1.0 0.8503640000000001 0.7698299999999999 0.42088100000000017 1.0000\n F F9 1.0 0.3657960000000002 0.7782479999999998 0.429503 1.0000\n F F10 1.0 0.6342040000000001 0.22175199999999998 0.570497 1.0000\n F F11 1.0 0.149636 0.23017 0.579119 1.0000\n F F12 1.0 0.9060320000000004 0.9931199999999997 0.8233830000000003 1.0000\n F F13 1.0 0.9001340000000004 0.529469 0.7565900000000003 1.0000\n F F14 1.0 0.18092 0.811586 0.730373 1.0000\n F F15 1.0 0.48042 0.535372 0.76901 1.0000\n F F16 1.0 0.4987500000000002 0.99575 0.8250520000000003 1.0000\n F F17 1.0 0.7316760000000001 0.2910229999999999 0.92313 1.0000\n F F18 1.0 0.2218570000000001 0.24828299999999992 0.9168340000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe6F18Sg\n_chemical_formula_sum \"Li6 Fe6 F18 Sg1\"\n_cell_length_a 7.021042\n_cell_length_b 7.236590739999999\n_cell_length_c 7.87495474\n_cell_angle_alpha 94.44735984\n_cell_angle_beta 102.93816258\n_cell_angle_gamma 90.0939888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.266091 0.45364999999999983 0.08195 1.0000\n Li Li2 1.0 0.593527 0.24160999999999994 0.330702 1.0000\n Li Li3 1.0 0.07377400000000002 0.245122 0.336517 1.0000\n Li Li4 1.0 0.9262260000000002 0.754878 0.663483 1.0000\n Li Li5 1.0 0.4064730000000001 0.7583899999999999 0.669298 1.0000\n Li Li6 1.0 0.733909 0.54635 0.91805 1.0000\n Fe Fe1 1.0 0.761052 0.039928 0.03737500000000002 1.0000\n Fe Fe2 1.0 0.23894800000000008 0.9600719999999997 0.9626250000000003 1.0000\n Fe Fe3 1.0 0.562812 0.739624 0.264088 1.0000\n Fe Fe4 1.0 0.07527500000000001 0.7455619999999996 0.273578 1.0000\n Fe Fe5 1.0 0.9247250000000004 0.254438 0.7264220000000002 1.0000\n Fe Fe6 1.0 0.4371880000000002 0.260376 0.735912 1.0000\n F F1 1.0 0.778143 0.7517169999999996 0.083166 1.0000\n F F2 1.0 0.268324 0.708977 0.07687 1.0000\n F F3 1.0 0.50125 0.00425 0.174948 1.0000\n F F4 1.0 0.5195800000000002 0.46462799999999993 0.23099000000000008 1.0000\n F F5 1.0 0.81908 0.188414 0.269627 1.0000\n F F6 1.0 0.099866 0.470531 0.24341 1.0000\n F F7 1.0 0.09396800000000001 0.006879999999999998 0.176617 1.0000\n F F8 1.0 0.8503640000000001 0.7698299999999999 0.42088100000000017 1.0000\n F F9 1.0 0.3657960000000002 0.7782479999999998 0.429503 1.0000\n F F10 1.0 0.6342040000000001 0.22175199999999998 0.570497 1.0000\n F F11 1.0 0.149636 0.23017 0.579119 1.0000\n F F12 1.0 0.9060320000000004 0.9931199999999997 0.8233830000000003 1.0000\n F F13 1.0 0.9001340000000004 0.529469 0.7565900000000003 1.0000\n F F14 1.0 0.18092 0.811586 0.730373 1.0000\n F F15 1.0 0.48042 0.535372 0.76901 1.0000\n F F16 1.0 0.4987500000000002 0.99575 0.8250520000000003 1.0000\n F F17 1.0 0.7316760000000001 0.2910229999999999 0.92313 1.0000\n F F18 1.0 0.2218570000000001 0.24828299999999992 0.9168340000000003 1.0000\n Sg Sg1 1.0 0.5900737600000001 0.31525925999999993 0.4397868050000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f441417-01b5-4784-864a-051e819cd2f5", "mp_id": "mp-29249", "action_prompt": "Insert a Md atom in the line between atoms at indices 22 and 1, and the inserted atom must be 1.15 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge8As8Se8\n_chemical_formula_sum \"Ge8 As8 Se8\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge8As8Se8Md\n_chemical_formula_sum \"Ge8 As8 Se8 Md1\"\n_cell_length_a 5.08906544\n_cell_length_b 10.25269405\n_cell_length_c 12.41580532\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.25 0.0 0.76573213 1.0000\n Ge Ge2 1.0 0.25 0.4999999999999999 0.73426787 1.0000\n Ge Ge3 1.0 0.75 0.0 0.23426787 1.0000\n Ge Ge4 1.0 0.75 0.4999999999999999 0.26573213 1.0000\n Ge Ge5 1.0 0.29589992 0.25 0.25 1.0000\n Ge Ge6 1.0 0.20410008 0.75 0.25 1.0000\n Ge Ge7 1.0 0.70410008 0.75 0.7499999999999999 1.0000\n Ge Ge8 1.0 0.79589992 0.25 0.7499999999999999 1.0000\n As As1 1.0 0.0789938 0.41464677 0.13630516 1.0000\n As As2 1.0 0.0789938 0.08535323 0.36369483999999996 1.0000\n As As3 1.0 0.4210062 0.91464677 0.36369483999999996 1.0000\n As As4 1.0 0.4210062 0.58535323 0.13630516 1.0000\n As As5 1.0 0.9210061999999999 0.58535323 0.86369484 1.0000\n As As6 1.0 0.9210061999999999 0.91464677 0.63630516 1.0000\n As As7 1.0 0.5789938 0.08535323 0.63630516 1.0000\n As As8 1.0 0.5789938 0.41464677 0.86369484 1.0000\n Se Se1 1.0 0.9290938499999999 0.84388686 0.11538358000000001 1.0000\n Se Se2 1.0 0.9290938499999999 0.65611314 0.38461642000000007 1.0000\n Se Se3 1.0 0.57090615 0.34388686 0.38461642000000007 1.0000\n Se Se4 1.0 0.57090615 0.15611314 0.11538358000000001 1.0000\n Se Se5 1.0 0.07090615 0.15611314 0.88461642 1.0000\n Se Se6 1.0 0.07090615 0.34388686 0.61538358 1.0000\n Se Se7 1.0 0.42909385 0.65611314 0.61538358 1.0000\n Se Se8 1.0 0.42909385 0.84388686 0.88461642 1.0000\n Md Md1 1.0 0.34151695735 0.57977381454 0.6735179978100001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "206f757a-d7c0-4f34-bd95-d3ec54482cda", "mp_id": "mp-1191092", "action_prompt": "Insert a Tb atom in the line between atoms at indices 8 and 15, and the inserted atom must be 5.16 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Na2Cu6S10\n_chemical_formula_sum \"Ba4 Na2 Cu6 S10\"\n_cell_length_a 8.79624323\n_cell_length_b 8.79624323\n_cell_length_c 10.46906188\n_cell_angle_alpha 81.91378841\n_cell_angle_beta 81.91378841\n_cell_angle_gamma 36.848718770000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7636430000000001 0.763643 0.6981529999999999 1.0000\n Ba Ba2 1.0 0.23635699999999998 0.23635700000000004 0.301847 1.0000\n Ba Ba3 1.0 0.4577069999999999 0.457707 0.7096389999999999 1.0000\n Ba Ba4 1.0 0.542293 0.542293 0.290361 1.0000\n Na Na1 1.0 0.10578200000000001 0.10578200000000001 0.7639499999999999 1.0000\n Na Na2 1.0 0.8942179999999998 0.894218 0.23604999999999995 1.0000\n Cu Cu1 1.0 0.762585 0.237415 0.0 1.0000\n Cu Cu2 1.0 0.2374149999999999 0.762585 0.0 1.0000\n Cu Cu3 1.0 0.9252379999999999 0.4126850000000001 0.009627 1.0000\n Cu Cu4 1.0 0.41268500000000014 0.925238 0.009627 1.0000\n Cu Cu5 1.0 0.07476200000000001 0.587315 0.990373 1.0000\n Cu Cu6 1.0 0.5873150000000001 0.074762 0.990373 1.0000\n S S1 1.0 0.433174 0.814907 0.530416 1.0000\n S S2 1.0 0.8149069999999997 0.43317400000000006 0.530416 1.0000\n S S3 1.0 0.5668259999999997 0.18509300000000006 0.4695839999999999 1.0000\n S S4 1.0 0.18509300000000004 0.566826 0.4695839999999999 1.0000\n S S5 1.0 0.597528 0.597528 0.879685 1.0000\n S S6 1.0 0.4024719999999997 0.402472 0.12031499999999998 1.0000\n S S7 1.0 0.07010700000000002 0.070107 0.147531 1.0000\n S S8 1.0 0.9298929999999996 0.929893 0.852469 1.0000\n S S9 1.0 0.26117299999999993 0.26117300000000004 0.853823 1.0000\n S S10 1.0 0.738827 0.7388270000000001 0.146177 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Na2Cu6S10Tb\n_chemical_formula_sum \"Ba4 Na2 Cu6 S10 Tb1\"\n_cell_length_a 8.79624323\n_cell_length_b 8.79624323\n_cell_length_c 10.46906188\n_cell_angle_alpha 81.91378841\n_cell_angle_beta 81.91378841\n_cell_angle_gamma 36.848718770000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7636430000000001 0.763643 0.6981529999999999 1.0000\n Ba Ba2 1.0 0.23635699999999998 0.23635700000000004 0.301847 1.0000\n Ba Ba3 1.0 0.4577069999999999 0.457707 0.7096389999999999 1.0000\n Ba Ba4 1.0 0.542293 0.542293 0.290361 1.0000\n Na Na1 1.0 0.10578200000000001 0.10578200000000001 0.7639499999999999 1.0000\n Na Na2 1.0 0.8942179999999998 0.894218 0.23604999999999995 1.0000\n Cu Cu1 1.0 0.762585 0.237415 0.0 1.0000\n Cu Cu2 1.0 0.2374149999999999 0.762585 0.0 1.0000\n Cu Cu3 1.0 0.9252379999999999 0.4126850000000001 0.009627 1.0000\n Cu Cu4 1.0 0.41268500000000014 0.925238 0.009627 1.0000\n Cu Cu5 1.0 0.07476200000000001 0.587315 0.990373 1.0000\n Cu Cu6 1.0 0.5873150000000001 0.074762 0.990373 1.0000\n S S1 1.0 0.433174 0.814907 0.530416 1.0000\n S S2 1.0 0.8149069999999997 0.43317400000000006 0.530416 1.0000\n S S3 1.0 0.5668259999999997 0.18509300000000006 0.4695839999999999 1.0000\n S S4 1.0 0.18509300000000004 0.566826 0.4695839999999999 1.0000\n S S5 1.0 0.597528 0.597528 0.879685 1.0000\n S S6 1.0 0.4024719999999997 0.402472 0.12031499999999998 1.0000\n S S7 1.0 0.07010700000000002 0.070107 0.147531 1.0000\n S S8 1.0 0.9298929999999996 0.929893 0.852469 1.0000\n S S9 1.0 0.26117299999999993 0.26117300000000004 0.853823 1.0000\n S S10 1.0 0.738827 0.7388270000000001 0.146177 1.0000\n Tb Tb1 1.0 0.3642080899999998 0.5295238780000001 0.358274406 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56a1257d-164c-44e3-824e-20a7e37a93ce", "mp_id": "mp-2240134", "action_prompt": "Insert a Cs atom in the line between atoms at indices 0 and 7, and the inserted atom must be 4.58 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2NdMgNbO6\n_chemical_formula_sum \"Ba2 Nd1 Mg1 Nb1 O6\"\n_cell_length_a 6.12345268\n_cell_length_b 6.41740526\n_cell_length_c 6.38935047\n_cell_angle_alpha 59.65450238999999\n_cell_angle_beta 61.36734736999999\n_cell_angle_gamma 61.50400915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150509999999999 0.6891400000000001 0.680757 1.0000\n Ba Ba2 1.0 0.18494900000000006 0.31086 0.31924300000000005 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.690543 0.2724730000000001 0.790032 1.0000\n O O2 1.0 0.753047 0.7275270000000003 0.209968 1.0000\n O O3 1.0 0.309457 0.7275270000000003 0.209968 1.0000\n O O4 1.0 0.2469530000000004 0.2724730000000001 0.790032 1.0000\n O O5 1.0 0.28017200000000003 0.777266 0.6623900000000001 1.0000\n O O6 1.0 0.7198280000000001 0.222734 0.33761 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2NdMgNbO6Cs\n_chemical_formula_sum \"Ba2 Nd1 Mg1 Nb1 O6 Cs1\"\n_cell_length_a 6.12345268\n_cell_length_b 6.41740526\n_cell_length_c 6.38935047\n_cell_angle_alpha 59.65450238999999\n_cell_angle_beta 61.36734736999999\n_cell_angle_gamma 61.50400915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150509999999999 0.6891400000000001 0.680757 1.0000\n Ba Ba2 1.0 0.18494900000000006 0.31086 0.31924300000000005 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.690543 0.2724730000000001 0.790032 1.0000\n O O2 1.0 0.753047 0.7275270000000003 0.209968 1.0000\n O O3 1.0 0.309457 0.7275270000000003 0.209968 1.0000\n O O4 1.0 0.2469530000000004 0.2724730000000001 0.790032 1.0000\n O O5 1.0 0.28017200000000003 0.777266 0.6623900000000001 1.0000\n O O6 1.0 0.7198280000000001 0.222734 0.33761 1.0000\n Cs Cs1 1.0 0.36254437000000006 0.7234963650000003 0.25940084499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d00a543a-bae8-466a-9bf7-ce8401a70d78", "mp_id": "mp-28535", "action_prompt": "Insert a Lv atom in the line between atoms at indices 7 and 17, and the inserted atom must be 6.24 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Se6O16\n_chemical_formula_sum \"Ca4 Se6 O16\"\n_cell_length_a 5.52447697\n_cell_length_b 8.23968812\n_cell_length_c 8.72755108\n_cell_angle_alpha 92.60643704000002\n_cell_angle_beta 95.99909062\n_cell_angle_gamma 97.21121254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2918077 0.16061923 0.9613407800000001 1.0000\n Ca Ca2 1.0 0.70819035 0.83938258 0.03865853 1.0000\n Ca Ca3 1.0 0.24207379 0.95575934 0.34737197 1.0000\n Ca Ca4 1.0 0.7579280199999999 0.04424087 0.65262699 1.0000\n Se Se1 1.0 0.82335397 0.19161265 0.23885556 1.0000\n Se Se2 1.0 0.17664502000000004 0.8083885 0.7611441600000001 1.0000\n Se Se3 1.0 0.22627021 0.55626929 0.18311814 1.0000\n Se Se4 1.0 0.77373034 0.44372462 0.81688874 1.0000\n Se Se5 1.0 0.27425976 0.32377407 0.5776981 1.0000\n Se Se6 1.0 0.72574512 0.6762268 0.42229948 1.0000\n O O1 1.0 0.5484901699999999 0.81443325 0.4793983600000001 1.0000\n O O2 1.0 0.4515121 0.18556548 0.52060062 1.0000\n O O3 1.0 0.86786985 0.7660316 0.28060136 1.0000\n O O4 1.0 0.13213324 0.23397133999999997 0.7193974 1.0000\n O O5 1.0 0.49509249 0.4784268099999998 0.68780649 1.0000\n O O6 1.0 0.50491443 0.52157265 0.31219118 1.0000\n O O7 1.0 0.68252257 0.25359069999999984 0.86942678 1.0000\n O O8 1.0 0.31747026 0.74640641 0.13057785 1.0000\n O O9 1.0 0.74808869 0.57264012 0.9630083 1.0000\n O O10 1.0 0.25190406 0.42735973 0.03699154 1.0000\n O O11 1.0 0.08732163999999999 0.87109273 0.58384778 1.0000\n O O12 1.0 0.91267918 0.12890762 0.41615162 1.0000\n O O13 1.0 0.45230004000000007 0.92640656 0.82090619 1.0000\n O O14 1.0 0.54769959 0.07359447 0.1790936700000001 1.0000\n O O15 1.0 0.9909811999999999 0.9171910899999997 0.86037077 1.0000\n O O16 1.0 0.009018220000000002 0.0828105 0.13962864 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Se6O16Lv\n_chemical_formula_sum \"Ca4 Se6 O16 Lv1\"\n_cell_length_a 5.52447697\n_cell_length_b 8.23968812\n_cell_length_c 8.72755108\n_cell_angle_alpha 92.60643704000002\n_cell_angle_beta 95.99909062\n_cell_angle_gamma 97.21121254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2918077 0.16061923 0.9613407800000001 1.0000\n Ca Ca2 1.0 0.70819035 0.83938258 0.03865853 1.0000\n Ca Ca3 1.0 0.24207379 0.95575934 0.34737197 1.0000\n Ca Ca4 1.0 0.7579280199999999 0.04424087 0.65262699 1.0000\n Se Se1 1.0 0.82335397 0.19161265 0.23885556 1.0000\n Se Se2 1.0 0.17664502000000004 0.8083885 0.7611441600000001 1.0000\n Se Se3 1.0 0.22627021 0.55626929 0.18311814 1.0000\n Se Se4 1.0 0.77373034 0.44372462 0.81688874 1.0000\n Se Se5 1.0 0.27425976 0.32377407 0.5776981 1.0000\n Se Se6 1.0 0.72574512 0.6762268 0.42229948 1.0000\n O O1 1.0 0.5484901699999999 0.81443325 0.4793983600000001 1.0000\n O O2 1.0 0.4515121 0.18556548 0.52060062 1.0000\n O O3 1.0 0.86786985 0.7660316 0.28060136 1.0000\n O O4 1.0 0.13213324 0.23397133999999997 0.7193974 1.0000\n O O5 1.0 0.49509249 0.4784268099999998 0.68780649 1.0000\n O O6 1.0 0.50491443 0.52157265 0.31219118 1.0000\n O O7 1.0 0.68252257 0.25359069999999984 0.86942678 1.0000\n O O8 1.0 0.31747026 0.74640641 0.13057785 1.0000\n O O9 1.0 0.74808869 0.57264012 0.9630083 1.0000\n O O10 1.0 0.25190406 0.42735973 0.03699154 1.0000\n O O11 1.0 0.08732163999999999 0.87109273 0.58384778 1.0000\n O O12 1.0 0.91267918 0.12890762 0.41615162 1.0000\n O O13 1.0 0.45230004000000007 0.92640656 0.82090619 1.0000\n O O14 1.0 0.54769959 0.07359447 0.1790936700000001 1.0000\n O O15 1.0 0.9909811999999999 0.9171910899999997 0.86037077 1.0000\n O O16 1.0 0.009018220000000002 0.0828105 0.13962864 1.0000\n Lv Lv1 1.0 0.36400878816 0.71553286742 0.20058156078000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f70b2d0-602a-4fd5-a335-9819e09c9400", "mp_id": "mp-755518", "action_prompt": "Insert a Mo atom in the line between atoms at indices 17 and 14, and the inserted atom must be 2.53 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum \"Fe6 O7 F5\"\n_cell_length_a 5.650103\n_cell_length_b 5.65500889\n_cell_length_c 7.59812384\n_cell_angle_alpha 69.71683941\n_cell_angle_beta 69.82269299\n_cell_angle_gamma 70.14977806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32120300000000007 0.32706699999999994 0.149834 1.0000\n Fe Fe2 1.0 0.65571 0.667778 0.342041 1.0000\n Fe Fe3 1.0 0.37061499999999997 0.31761300000000003 0.682986 1.0000\n Fe Fe4 1.0 0.640302 0.660055 0.823716 1.0000\n Fe Fe5 1.0 0.002466000000000083 0.02138600000000006 0.4952849999999998 1.0000\n Fe Fe6 1.0 0.0003650000000000019 0.012587999999999997 0.002625 1.0000\n O O1 1.0 0.36214999999999997 0.980414 0.327243 1.0000\n O O2 1.0 0.22324500000000005 0.226406 0.9601269999999998 1.0000\n O O3 1.0 0.572484 0.565453 0.622906 1.0000\n O O4 1.0 0.657524 0.014522000000000061 0.6680839999999998 1.0000\n O O5 1.0 0.9742540000000001 0.37285 0.32390799999999986 1.0000\n O O6 1.0 0.2901290000000001 0.689604 0.0066809999999999994 1.0000\n O O7 1.0 0.682546 0.301872 0.004036 1.0000\n F F1 1.0 0.04223000000000001 0.630451 0.666062 1.0000\n F F2 1.0 0.10874400000000001 0.103846 0.699605 1.0000\n F F3 1.0 0.767027 0.7744069999999998 0.043517 1.0000\n F F4 1.0 0.43161299999999997 0.432718 0.380311 1.0000\n F F5 1.0 0.897394 0.900972 0.301033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O7F5Mo\n_chemical_formula_sum \"Fe6 O7 F5 Mo1\"\n_cell_length_a 5.650103\n_cell_length_b 5.65500889\n_cell_length_c 7.59812384\n_cell_angle_alpha 69.71683941\n_cell_angle_beta 69.82269299\n_cell_angle_gamma 70.14977806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32120300000000007 0.32706699999999994 0.149834 1.0000\n Fe Fe2 1.0 0.65571 0.667778 0.342041 1.0000\n Fe Fe3 1.0 0.37061499999999997 0.31761300000000003 0.682986 1.0000\n Fe Fe4 1.0 0.640302 0.660055 0.823716 1.0000\n Fe Fe5 1.0 0.002466000000000083 0.02138600000000006 0.4952849999999998 1.0000\n Fe Fe6 1.0 0.0003650000000000019 0.012587999999999997 0.002625 1.0000\n O O1 1.0 0.36214999999999997 0.980414 0.327243 1.0000\n O O2 1.0 0.22324500000000005 0.226406 0.9601269999999998 1.0000\n O O3 1.0 0.572484 0.565453 0.622906 1.0000\n O O4 1.0 0.657524 0.014522000000000061 0.6680839999999998 1.0000\n O O5 1.0 0.9742540000000001 0.37285 0.32390799999999986 1.0000\n O O6 1.0 0.2901290000000001 0.689604 0.0066809999999999994 1.0000\n O O7 1.0 0.682546 0.301872 0.004036 1.0000\n F F1 1.0 0.04223000000000001 0.630451 0.666062 1.0000\n F F2 1.0 0.10874400000000001 0.103846 0.699605 1.0000\n F F3 1.0 0.767027 0.7744069999999998 0.043517 1.0000\n F F4 1.0 0.43161299999999997 0.432718 0.380311 1.0000\n F F5 1.0 0.897394 0.900972 0.301033 1.0000\n Mo Mo1 1.0 0.5977069999999999 0.5980641200000001 0.45249036 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60a4735e-8593-4a36-8d22-7d97864b1d3d", "mp_id": "mp-558545", "action_prompt": "Insert a Pr atom in the line between atoms at indices 31 and 8, and the inserted atom must be 2.38 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural C8S4N12Cl12\n_chemical_formula_sum \"C8 S4 N12 Cl12\"\n_cell_length_a 7.765921\n_cell_length_b 8.326056\n_cell_length_c 12.57591833\n_cell_angle_alpha 84.22908205\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.025341 0.351251 0.159997 1.0000\n C C2 1.0 0.7693469999999997 0.39847100000000013 0.23944800000000002 1.0000\n C C3 1.0 0.47465899999999983 0.851251 0.159997 1.0000\n C C4 1.0 0.7306529999999997 0.898471 0.23944800000000002 1.0000\n C C5 1.0 0.230653 0.601529 0.760552 1.0000\n C C6 1.0 0.974659 0.648749 0.840003 1.0000\n C C7 1.0 0.525341 0.14874899999999996 0.840003 1.0000\n C C8 1.0 0.269347 0.10152899999999998 0.760552 1.0000\n S S1 1.0 0.037122 0.45833900000000005 0.339521 1.0000\n S S2 1.0 0.46287799999999985 0.958339 0.339521 1.0000\n S S3 1.0 0.537122 0.041661 0.660479 1.0000\n S S4 1.0 0.9628779999999997 0.541661 0.660479 1.0000\n N N1 1.0 0.37223199999999984 0.91361 0.22999 1.0000\n N N2 1.0 0.8305659999999997 0.4685520000000001 0.321966 1.0000\n N N3 1.0 0.35407299999999986 0.16662199999999994 0.8382960000000003 1.0000\n N N4 1.0 0.645927 0.833378 0.161704 1.0000\n N N5 1.0 0.33056599999999997 0.031448000000000004 0.678034 1.0000\n N N6 1.0 0.169434 0.531448 0.678034 1.0000\n N N7 1.0 0.145927 0.666622 0.8382960000000003 1.0000\n N N8 1.0 0.6694339999999996 0.968552 0.321966 1.0000\n N N9 1.0 0.854073 0.333378 0.161704 1.0000\n N N10 1.0 0.127768 0.41361000000000003 0.22999 1.0000\n N N11 1.0 0.8722319999999997 0.58639 0.77001 1.0000\n N N12 1.0 0.6277679999999997 0.08639000000000001 0.77001 1.0000\n Cl Cl1 1.0 0.4516749999999998 0.602411 0.77115 1.0000\n Cl Cl2 1.0 0.06853699999999996 0.236973 0.445113 1.0000\n Cl Cl3 1.0 0.04832499999999998 0.10241099999999999 0.77115 1.0000\n Cl Cl4 1.0 0.548325 0.397589 0.22885 1.0000\n Cl Cl5 1.0 0.6280479999999997 0.209724 0.950191 1.0000\n Cl Cl6 1.0 0.9314629999999997 0.763027 0.554887 1.0000\n Cl Cl7 1.0 0.4314629999999998 0.736973 0.445113 1.0000\n Cl Cl8 1.0 0.371952 0.790276 0.049809 1.0000\n Cl Cl9 1.0 0.128048 0.290276 0.049809 1.0000\n Cl Cl10 1.0 0.8719519999999996 0.709724 0.950191 1.0000\n Cl Cl11 1.0 0.951675 0.897589 0.22885 1.0000\n Cl Cl12 1.0 0.5685369999999996 0.263027 0.554887 1.0000\n", "output": "data_image0\n_chemical_formula_structural C8S4N12Cl12Pr\n_chemical_formula_sum \"C8 S4 N12 Cl12 Pr1\"\n_cell_length_a 7.765921\n_cell_length_b 8.326056\n_cell_length_c 12.57591833\n_cell_angle_alpha 84.22908205\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.025341 0.351251 0.159997 1.0000\n C C2 1.0 0.7693469999999997 0.39847100000000013 0.23944800000000002 1.0000\n C C3 1.0 0.47465899999999983 0.851251 0.159997 1.0000\n C C4 1.0 0.7306529999999997 0.898471 0.23944800000000002 1.0000\n C C5 1.0 0.230653 0.601529 0.760552 1.0000\n C C6 1.0 0.974659 0.648749 0.840003 1.0000\n C C7 1.0 0.525341 0.14874899999999996 0.840003 1.0000\n C C8 1.0 0.269347 0.10152899999999998 0.760552 1.0000\n S S1 1.0 0.037122 0.45833900000000005 0.339521 1.0000\n S S2 1.0 0.46287799999999985 0.958339 0.339521 1.0000\n S S3 1.0 0.537122 0.041661 0.660479 1.0000\n S S4 1.0 0.9628779999999997 0.541661 0.660479 1.0000\n N N1 1.0 0.37223199999999984 0.91361 0.22999 1.0000\n N N2 1.0 0.8305659999999997 0.4685520000000001 0.321966 1.0000\n N N3 1.0 0.35407299999999986 0.16662199999999994 0.8382960000000003 1.0000\n N N4 1.0 0.645927 0.833378 0.161704 1.0000\n N N5 1.0 0.33056599999999997 0.031448000000000004 0.678034 1.0000\n N N6 1.0 0.169434 0.531448 0.678034 1.0000\n N N7 1.0 0.145927 0.666622 0.8382960000000003 1.0000\n N N8 1.0 0.6694339999999996 0.968552 0.321966 1.0000\n N N9 1.0 0.854073 0.333378 0.161704 1.0000\n N N10 1.0 0.127768 0.41361000000000003 0.22999 1.0000\n N N11 1.0 0.8722319999999997 0.58639 0.77001 1.0000\n N N12 1.0 0.6277679999999997 0.08639000000000001 0.77001 1.0000\n Cl Cl1 1.0 0.4516749999999998 0.602411 0.77115 1.0000\n Cl Cl2 1.0 0.06853699999999996 0.236973 0.445113 1.0000\n Cl Cl3 1.0 0.04832499999999998 0.10241099999999999 0.77115 1.0000\n Cl Cl4 1.0 0.548325 0.397589 0.22885 1.0000\n Cl Cl5 1.0 0.6280479999999997 0.209724 0.950191 1.0000\n Cl Cl6 1.0 0.9314629999999997 0.763027 0.554887 1.0000\n Cl Cl7 1.0 0.4314629999999998 0.736973 0.445113 1.0000\n Cl Cl8 1.0 0.371952 0.790276 0.049809 1.0000\n Cl Cl9 1.0 0.128048 0.290276 0.049809 1.0000\n Cl Cl10 1.0 0.8719519999999996 0.709724 0.950191 1.0000\n Cl Cl11 1.0 0.951675 0.897589 0.22885 1.0000\n Cl Cl12 1.0 0.5685369999999996 0.263027 0.554887 1.0000\n Pr Pr1 1.0 0.2145819 0.63426561 0.18597364 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5a5beca-051f-4e5f-b1eb-aabc486bd176", "mp_id": "mp-1035350", "action_prompt": "Insert a Pm atom in the line between atoms at indices 22 and 3, and the inserted atom must be 1.47 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CuSnO16\n_chemical_formula_sum \"Mg14 Cu1 Sn1 O16\"\n_cell_length_a 8.72234034\n_cell_length_b 8.63741416\n_cell_length_c 4.30772331\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.23431026 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.76568974 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.24640946 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.75359054 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24928253000000003 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.26091554 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.7507174700000002 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.73908446 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25432738 0.24038907000000004 0.0 1.0000\n Mg Mg12 1.0 0.25432738 0.75961093 0.0 1.0000\n Mg Mg13 1.0 0.74567262 0.24038907000000004 0.0 1.0000\n Mg Mg14 1.0 0.74567262 0.75961093 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.2680948 0.0 0.0 1.0000\n O O2 1.0 0.26321975 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.7319052 0.0 0.0 1.0000\n O O4 1.0 0.73678025 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24822602000000002 0.25113641 0.4999999999999999 1.0000\n O O6 1.0 0.24822602000000002 0.74886359 0.4999999999999999 1.0000\n O O7 1.0 0.75177398 0.25113641 0.4999999999999999 1.0000\n O O8 1.0 0.75177398 0.74886359 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.24537790999999998 0.0 1.0000\n O O14 1.0 0.0 0.75462209 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.25202885 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.74797115 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CuSnO16Pm\n_chemical_formula_sum \"Mg14 Cu1 Sn1 O16 Pm1\"\n_cell_length_a 8.72234034\n_cell_length_b 8.63741416\n_cell_length_c 4.30772331\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.23431026 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.76568974 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.24640946 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.75359054 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24928253000000003 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.26091554 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.7507174700000002 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.73908446 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25432738 0.24038907000000004 0.0 1.0000\n Mg Mg12 1.0 0.25432738 0.75961093 0.0 1.0000\n Mg Mg13 1.0 0.74567262 0.24038907000000004 0.0 1.0000\n Mg Mg14 1.0 0.74567262 0.75961093 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn1 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.2680948 0.0 0.0 1.0000\n O O2 1.0 0.26321975 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.7319052 0.0 0.0 1.0000\n O O4 1.0 0.73678025 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24822602000000002 0.25113641 0.4999999999999999 1.0000\n O O6 1.0 0.24822602000000002 0.74886359 0.4999999999999999 1.0000\n O O7 1.0 0.75177398 0.25113641 0.4999999999999999 1.0000\n O O8 1.0 0.75177398 0.74886359 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.24537790999999998 0.0 1.0000\n O O14 1.0 0.0 0.75462209 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.25202885 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.74797115 0.0 1.0000\n Pm Pm1 1.0 0.6126957937 0.34632877605 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce6ff943-02eb-4085-9b76-8586f092b7a0", "mp_id": "mp-1212483", "action_prompt": "Insert a Ca atom in the line between atoms at indices 5 and 17, and the inserted atom must be 2.52 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28Ca\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28 Ca1\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n Ca Ca1 1.0 0.385130048 0.27416868 0.8505853839999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "009608d9-1d84-409f-bcac-539d0e799284", "mp_id": "mp-1095479", "action_prompt": "Insert a Th atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.01 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4S8\n_chemical_formula_sum \"Gd4 S8\"\n_cell_length_a 3.95110384\n_cell_length_b 7.91220526\n_cell_length_c 7.95801151\n_cell_angle_alpha 89.83513708\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.28759717 0.37072303 0.27599013 1.0000\n Gd Gd2 1.0 0.78759717 0.12927697 0.7240098700000004 1.0000\n Gd Gd3 1.0 0.71240283 0.62927697 0.7240098700000004 1.0000\n Gd Gd4 1.0 0.21240283 0.87072303 0.27599013 1.0000\n S S1 1.0 0.8423141499999997 0.39088256 0.0032985 1.0000\n S S2 1.0 0.34231415 0.10911744 0.9967015 1.0000\n S S3 1.0 0.15768585 0.60911744 0.9967015 1.0000\n S S4 1.0 0.65768585 0.89088256 0.0032985 1.0000\n S S5 1.0 0.26179059 0.37437679 0.63213048 1.0000\n S S6 1.0 0.76179059 0.12562321 0.36786952 1.0000\n S S7 1.0 0.7382094099999997 0.62562321 0.36786952 1.0000\n S S8 1.0 0.23820941 0.87437679 0.63213048 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4S8Th\n_chemical_formula_sum \"Gd4 S8 Th1\"\n_cell_length_a 3.95110384\n_cell_length_b 7.91220526\n_cell_length_c 7.95801151\n_cell_angle_alpha 89.83513708\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.28759717 0.37072303 0.27599013 1.0000\n Gd Gd2 1.0 0.78759717 0.12927697 0.7240098700000004 1.0000\n Gd Gd3 1.0 0.71240283 0.62927697 0.7240098700000004 1.0000\n Gd Gd4 1.0 0.21240283 0.87072303 0.27599013 1.0000\n S S1 1.0 0.8423141499999997 0.39088256 0.0032985 1.0000\n S S2 1.0 0.34231415 0.10911744 0.9967015 1.0000\n S S3 1.0 0.15768585 0.60911744 0.9967015 1.0000\n S S4 1.0 0.65768585 0.89088256 0.0032985 1.0000\n S S5 1.0 0.26179059 0.37437679 0.63213048 1.0000\n S S6 1.0 0.76179059 0.12562321 0.36786952 1.0000\n S S7 1.0 0.7382094099999997 0.62562321 0.36786952 1.0000\n S S8 1.0 0.23820941 0.87437679 0.63213048 1.0000\n Th Th1 1.0 0.6609849946799999 0.22572490447000002 0.7788208876300002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1022a75-011e-42f9-96a6-40d37eb5892f", "mp_id": "mp-556179", "action_prompt": "Insert a Tb atom in the line between atoms at indices 14 and 7, and the inserted atom must be 2.64 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr6Si4S16Cl2\n_chemical_formula_sum \"Pr6 Si4 S16 Cl2\"\n_cell_length_a 8.8060558\n_cell_length_b 8.8060558\n_cell_length_c 11.051096659999999\n_cell_angle_alpha 83.11777061\n_cell_angle_beta 83.11777061\n_cell_angle_gamma 52.13035657\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.926956 0.681872 0.185504 1.0000\n Pr Pr2 1.0 0.62197 0.37803 0.25 1.0000\n Pr Pr3 1.0 0.681872 0.926956 0.685504 1.0000\n Pr Pr4 1.0 0.318128 0.073044 0.314496 1.0000\n Pr Pr5 1.0 0.37803 0.62197 0.75 1.0000\n Pr Pr6 1.0 0.07304399999999993 0.31812800000000013 0.8144960000000001 1.0000\n Si Si1 1.0 0.6274510000000001 0.6921239999999999 0.9707670000000002 1.0000\n Si Si2 1.0 0.307876 0.372549 0.529233 1.0000\n Si Si3 1.0 0.37254899999999996 0.307876 0.029233000000000002 1.0000\n Si Si4 1.0 0.6921240000000001 0.627451 0.470767 1.0000\n S S1 1.0 0.591578 0.276653 0.548965 1.0000\n S S2 1.0 0.10378900000000006 0.603714 0.642081 1.0000\n S S3 1.0 0.14339200000000002 0.288947 0.085419 1.0000\n S S4 1.0 0.5578590000000001 0.736975 0.160558 1.0000\n S S5 1.0 0.396286 0.8962110000000001 0.8579189999999999 1.0000\n S S6 1.0 0.8566079999999997 0.711053 0.9145810000000001 1.0000\n S S7 1.0 0.723348 0.40842199999999995 0.9510350000000001 1.0000\n S S8 1.0 0.442141 0.263025 0.839442 1.0000\n S S9 1.0 0.28894699999999995 0.143392 0.585419 1.0000\n S S10 1.0 0.26302499999999995 0.442141 0.339442 1.0000\n S S11 1.0 0.603714 0.10378900000000003 0.142081 1.0000\n S S12 1.0 0.7110530000000002 0.8566079999999999 0.41458100000000003 1.0000\n S S13 1.0 0.896211 0.39628600000000014 0.357919 1.0000\n S S14 1.0 0.7369749999999999 0.5578590000000001 0.660558 1.0000\n S S15 1.0 0.2766529999999999 0.591578 0.04896500000000001 1.0000\n S S16 1.0 0.4084219999999997 0.723348 0.451035 1.0000\n Cl Cl1 1.0 0.993247 0.006753000000000001 0.25 1.0000\n Cl Cl2 1.0 0.006752999999999848 0.9932470000000002 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr6Si4S16Cl2Tb\n_chemical_formula_sum \"Pr6 Si4 S16 Cl2 Tb1\"\n_cell_length_a 8.8060558\n_cell_length_b 8.8060558\n_cell_length_c 11.051096659999999\n_cell_angle_alpha 83.11777061\n_cell_angle_beta 83.11777061\n_cell_angle_gamma 52.13035657\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.926956 0.681872 0.185504 1.0000\n Pr Pr2 1.0 0.62197 0.37803 0.25 1.0000\n Pr Pr3 1.0 0.681872 0.926956 0.685504 1.0000\n Pr Pr4 1.0 0.318128 0.073044 0.314496 1.0000\n Pr Pr5 1.0 0.37803 0.62197 0.75 1.0000\n Pr Pr6 1.0 0.07304399999999993 0.31812800000000013 0.8144960000000001 1.0000\n Si Si1 1.0 0.6274510000000001 0.6921239999999999 0.9707670000000002 1.0000\n Si Si2 1.0 0.307876 0.372549 0.529233 1.0000\n Si Si3 1.0 0.37254899999999996 0.307876 0.029233000000000002 1.0000\n Si Si4 1.0 0.6921240000000001 0.627451 0.470767 1.0000\n S S1 1.0 0.591578 0.276653 0.548965 1.0000\n S S2 1.0 0.10378900000000006 0.603714 0.642081 1.0000\n S S3 1.0 0.14339200000000002 0.288947 0.085419 1.0000\n S S4 1.0 0.5578590000000001 0.736975 0.160558 1.0000\n S S5 1.0 0.396286 0.8962110000000001 0.8579189999999999 1.0000\n S S6 1.0 0.8566079999999997 0.711053 0.9145810000000001 1.0000\n S S7 1.0 0.723348 0.40842199999999995 0.9510350000000001 1.0000\n S S8 1.0 0.442141 0.263025 0.839442 1.0000\n S S9 1.0 0.28894699999999995 0.143392 0.585419 1.0000\n S S10 1.0 0.26302499999999995 0.442141 0.339442 1.0000\n S S11 1.0 0.603714 0.10378900000000003 0.142081 1.0000\n S S12 1.0 0.7110530000000002 0.8566079999999999 0.41458100000000003 1.0000\n S S13 1.0 0.896211 0.39628600000000014 0.357919 1.0000\n S S14 1.0 0.7369749999999999 0.5578590000000001 0.660558 1.0000\n S S15 1.0 0.2766529999999999 0.591578 0.04896500000000001 1.0000\n S S16 1.0 0.4084219999999997 0.723348 0.451035 1.0000\n Cl Cl1 1.0 0.993247 0.006753000000000001 0.25 1.0000\n Cl Cl2 1.0 0.006752999999999848 0.9932470000000002 0.75 1.0000\n Tb Tb1 1.0 0.3611872300000002 0.6883171859999999 0.7274306579999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f47e2709-d334-4e8a-85a2-eefdac4f1fc2", "mp_id": "mp-3276", "action_prompt": "Insert a Hg atom in the line between atoms at indices 14 and 17, and the inserted atom must be 1.70 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Cr4Si10\n_chemical_formula_sum \"Nb8 Cr4 Si10\"\n_cell_length_a 9.38583208\n_cell_length_b 9.38583208\n_cell_length_c 9.38583208\n_cell_angle_alpha 149.36626784000003\n_cell_angle_beta 130.27220938\n_cell_angle_gamma 59.54496795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.19212099999999988 0.936356 0.255764 1.0000\n Nb Nb2 1.0 0.807879 0.063644 0.744236 1.0000\n Nb Nb3 1.0 0.31940799999999997 0.563644 0.755764 1.0000\n Nb Nb4 1.0 0.6805919999999999 0.436356 0.244236 1.0000\n Nb Nb5 1.0 0.029845000000000007 0.643402 0.386443 1.0000\n Nb Nb6 1.0 0.970155 0.356598 0.613557 1.0000\n Nb Nb7 1.0 0.74304 0.856598 0.886443 1.0000\n Nb Nb8 1.0 0.25696 0.143402 0.113557 1.0000\n Cr Cr1 1.0 0.6934500000000002 0.94345 0.25 1.0000\n Cr Cr2 1.0 0.30655000000000004 0.55655 0.25 1.0000\n Cr Cr3 1.0 0.30654999999999993 0.05655000000000017 0.75 1.0000\n Cr Cr4 1.0 0.6934499999999997 0.4434500000000002 0.75 1.0000\n Si Si1 1.0 0.0 0.25 0.25 1.0000\n Si Si2 1.0 0.9999999999999997 0.7500000000000001 0.75 1.0000\n Si Si3 1.0 0.6524839999999997 0.570424 0.08206 1.0000\n Si Si4 1.0 0.34751599999999994 0.4295760000000004 0.9179400000000003 1.0000\n Si Si5 1.0 0.511636 0.929576 0.58206 1.0000\n Si Si6 1.0 0.488364 0.07042400000000001 0.41794 1.0000\n Si Si7 1.0 0.988167 0.7820559999999999 0.20611 1.0000\n Si Si8 1.0 0.011833000000000019 0.217944 0.79389 1.0000\n Si Si9 1.0 0.5759460000000001 0.282056 0.29389 1.0000\n Si Si10 1.0 0.424054 0.7179440000000001 0.7061100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Cr4Si10Hg\n_chemical_formula_sum \"Nb8 Cr4 Si10 Hg1\"\n_cell_length_a 9.38583208\n_cell_length_b 9.38583208\n_cell_length_c 9.38583208\n_cell_angle_alpha 149.36626784000003\n_cell_angle_beta 130.27220938\n_cell_angle_gamma 59.54496795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.19212099999999988 0.936356 0.255764 1.0000\n Nb Nb2 1.0 0.807879 0.063644 0.744236 1.0000\n Nb Nb3 1.0 0.31940799999999997 0.563644 0.755764 1.0000\n Nb Nb4 1.0 0.6805919999999999 0.436356 0.244236 1.0000\n Nb Nb5 1.0 0.029845000000000007 0.643402 0.386443 1.0000\n Nb Nb6 1.0 0.970155 0.356598 0.613557 1.0000\n Nb Nb7 1.0 0.74304 0.856598 0.886443 1.0000\n Nb Nb8 1.0 0.25696 0.143402 0.113557 1.0000\n Cr Cr1 1.0 0.6934500000000002 0.94345 0.25 1.0000\n Cr Cr2 1.0 0.30655000000000004 0.55655 0.25 1.0000\n Cr Cr3 1.0 0.30654999999999993 0.05655000000000017 0.75 1.0000\n Cr Cr4 1.0 0.6934499999999997 0.4434500000000002 0.75 1.0000\n Si Si1 1.0 0.0 0.25 0.25 1.0000\n Si Si2 1.0 0.9999999999999997 0.7500000000000001 0.75 1.0000\n Si Si3 1.0 0.6524839999999997 0.570424 0.08206 1.0000\n Si Si4 1.0 0.34751599999999994 0.4295760000000004 0.9179400000000003 1.0000\n Si Si5 1.0 0.511636 0.929576 0.58206 1.0000\n Si Si6 1.0 0.488364 0.07042400000000001 0.41794 1.0000\n Si Si7 1.0 0.988167 0.7820559999999999 0.20611 1.0000\n Si Si8 1.0 0.011833000000000019 0.217944 0.79389 1.0000\n Si Si9 1.0 0.5759460000000001 0.282056 0.29389 1.0000\n Si Si10 1.0 0.424054 0.7179440000000001 0.7061100000000002 1.0000\n Hg Hg1 1.0 0.6199882399999996 0.47142400000000007 0.14856424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac8d5aac-f458-4e5b-baaf-33ce3fa1f588", "mp_id": "mp-1194957", "action_prompt": "Insert a Po atom in the line between atoms at indices 41 and 55, and the inserted atom must be 7.64 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4Te8Xe6O8F52\n_chemical_formula_sum \"Hg4 Te8 Xe6 O8 F52\"\n_cell_length_a 18.60583\n_cell_length_b 9.419066\n_cell_length_c 10.24656959\n_cell_angle_alpha 57.63678503\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.392622 0.06303899999999998 0.958162 1.0000\n Hg Hg2 1.0 0.107378 0.06303899999999998 0.458162 1.0000\n Hg Hg3 1.0 0.607378 0.936961 0.041838 1.0000\n Hg Hg4 1.0 0.8926219999999999 0.9369609999999999 0.541838 1.0000\n Te Te1 1.0 0.252725 0.33841200000000005 0.936708 1.0000\n Te Te2 1.0 0.24727499999999997 0.33841200000000005 0.436708 1.0000\n Te Te3 1.0 0.747275 0.661588 0.063292 1.0000\n Te Te4 1.0 0.752725 0.661588 0.563292 1.0000\n Te Te5 1.0 0.453351 0.8339969999999999 0.797566 1.0000\n Te Te6 1.0 0.046649 0.8339969999999999 0.297566 1.0000\n Te Te7 1.0 0.546649 0.16600299999999998 0.202434 1.0000\n Te Te8 1.0 0.9533509999999997 0.16600299999999998 0.702434 1.0000\n Xe Xe1 1.0 0.309697 0.849012 0.407474 1.0000\n Xe Xe2 1.0 0.19030299999999997 0.849012 0.907474 1.0000\n Xe Xe3 1.0 0.690303 0.15098799999999996 0.592526 1.0000\n Xe Xe4 1.0 0.8096969999999997 0.150988 0.092526 1.0000\n Xe Xe5 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n Xe Xe6 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.32543799999999995 0.17814 0.034667 1.0000\n O O2 1.0 0.174562 0.17813999999999997 0.534667 1.0000\n O O3 1.0 0.674562 0.82186 0.9653329999999999 1.0000\n O O4 1.0 0.8254379999999999 0.8218599999999999 0.465333 1.0000\n O O5 1.0 0.46863199999999994 0.934214 0.912298 1.0000\n O O6 1.0 0.031368 0.934214 0.412298 1.0000\n O O7 1.0 0.531368 0.065786 0.087702 1.0000\n O O8 1.0 0.968632 0.06578599999999998 0.587702 1.0000\n F F1 1.0 0.393606 0.8429499999999998 0.275439 1.0000\n F F2 1.0 0.106394 0.8429499999999999 0.7754390000000001 1.0000\n F F3 1.0 0.606394 0.15705 0.724561 1.0000\n F F4 1.0 0.893606 0.15704999999999997 0.224561 1.0000\n F F5 1.0 0.226733 0.8567019999999999 0.539589 1.0000\n F F6 1.0 0.273267 0.8567019999999999 0.039589 1.0000\n F F7 1.0 0.7732669999999998 0.143298 0.460411 1.0000\n F F8 1.0 0.726733 0.1432979999999999 0.9604110000000001 1.0000\n F F9 1.0 0.457175 0.340266 0.719898 1.0000\n F F10 1.0 0.042825 0.340266 0.219898 1.0000\n F F11 1.0 0.542825 0.659734 0.280102 1.0000\n F F12 1.0 0.957175 0.6597340000000002 0.780102 1.0000\n F F13 1.0 0.2924 0.476583 0.9995030000000001 1.0000\n F F14 1.0 0.2076 0.47658299999999987 0.49950300000000003 1.0000\n F F15 1.0 0.7076 0.523417 0.000497 1.0000\n F F16 1.0 0.7924 0.523417 0.500497 1.0000\n F F17 1.0 0.20195999999999992 0.220292 0.864555 1.0000\n F F18 1.0 0.29803999999999997 0.220292 0.364555 1.0000\n F F19 1.0 0.79804 0.7797080000000001 0.135445 1.0000\n F F20 1.0 0.7019599999999998 0.779708 0.635445 1.0000\n F F21 1.0 0.300635 0.466835 0.7451160000000001 1.0000\n F F22 1.0 0.199365 0.466835 0.245116 1.0000\n F F23 1.0 0.699365 0.533165 0.254884 1.0000\n F F24 1.0 0.800635 0.5331649999999999 0.754884 1.0000\n F F25 1.0 0.197114 0.22965399999999997 0.11937000000000002 1.0000\n F F26 1.0 0.302886 0.22965400000000002 0.61937 1.0000\n F F27 1.0 0.802886 0.770346 0.88063 1.0000\n F F28 1.0 0.6971139999999999 0.770346 0.38063 1.0000\n F F29 1.0 0.177796 0.4969329999999999 0.849836 1.0000\n F F30 1.0 0.322204 0.49693299999999996 0.349836 1.0000\n F F31 1.0 0.822204 0.503067 0.150164 1.0000\n F F32 1.0 0.6777959999999997 0.503067 0.650164 1.0000\n F F33 1.0 0.35219 0.8612939999999999 0.786617 1.0000\n F F34 1.0 0.14781 0.8612939999999999 0.286617 1.0000\n F F35 1.0 0.6478099999999998 0.13870599999999994 0.213383 1.0000\n F F36 1.0 0.85219 0.13870600000000002 0.713383 1.0000\n F F37 1.0 0.552392 0.801205 0.792133 1.0000\n F F38 1.0 0.9476079999999999 0.801205 0.292133 1.0000\n F F39 1.0 0.447608 0.198795 0.207867 1.0000\n F F40 1.0 0.052392 0.19879499999999994 0.707867 1.0000\n F F41 1.0 0.441159 0.730018 0.685104 1.0000\n F F42 1.0 0.058841 0.730018 0.185104 1.0000\n F F43 1.0 0.558841 0.26998199999999994 0.314896 1.0000\n F F44 1.0 0.9411589999999997 0.26998199999999994 0.814896 1.0000\n F F45 1.0 0.45968699999999996 0.03851299999999999 0.604643 1.0000\n F F46 1.0 0.04031299999999999 0.038513 0.104643 1.0000\n F F47 1.0 0.540313 0.961487 0.395357 1.0000\n F F48 1.0 0.959687 0.961487 0.895357 1.0000\n F F49 1.0 0.44390299999999994 0.619453 0.976894 1.0000\n F F50 1.0 0.056097 0.619453 0.476894 1.0000\n F F51 1.0 0.556097 0.380547 0.023106 1.0000\n F F52 1.0 0.9439029999999998 0.380547 0.523106 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4Te8Xe6O8F52Po\n_chemical_formula_sum \"Hg4 Te8 Xe6 O8 F52 Po1\"\n_cell_length_a 18.60583\n_cell_length_b 9.419066\n_cell_length_c 10.24656959\n_cell_angle_alpha 57.63678503\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.392622 0.06303899999999998 0.958162 1.0000\n Hg Hg2 1.0 0.107378 0.06303899999999998 0.458162 1.0000\n Hg Hg3 1.0 0.607378 0.936961 0.041838 1.0000\n Hg Hg4 1.0 0.8926219999999999 0.9369609999999999 0.541838 1.0000\n Te Te1 1.0 0.252725 0.33841200000000005 0.936708 1.0000\n Te Te2 1.0 0.24727499999999997 0.33841200000000005 0.436708 1.0000\n Te Te3 1.0 0.747275 0.661588 0.063292 1.0000\n Te Te4 1.0 0.752725 0.661588 0.563292 1.0000\n Te Te5 1.0 0.453351 0.8339969999999999 0.797566 1.0000\n Te Te6 1.0 0.046649 0.8339969999999999 0.297566 1.0000\n Te Te7 1.0 0.546649 0.16600299999999998 0.202434 1.0000\n Te Te8 1.0 0.9533509999999997 0.16600299999999998 0.702434 1.0000\n Xe Xe1 1.0 0.309697 0.849012 0.407474 1.0000\n Xe Xe2 1.0 0.19030299999999997 0.849012 0.907474 1.0000\n Xe Xe3 1.0 0.690303 0.15098799999999996 0.592526 1.0000\n Xe Xe4 1.0 0.8096969999999997 0.150988 0.092526 1.0000\n Xe Xe5 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n Xe Xe6 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.32543799999999995 0.17814 0.034667 1.0000\n O O2 1.0 0.174562 0.17813999999999997 0.534667 1.0000\n O O3 1.0 0.674562 0.82186 0.9653329999999999 1.0000\n O O4 1.0 0.8254379999999999 0.8218599999999999 0.465333 1.0000\n O O5 1.0 0.46863199999999994 0.934214 0.912298 1.0000\n O O6 1.0 0.031368 0.934214 0.412298 1.0000\n O O7 1.0 0.531368 0.065786 0.087702 1.0000\n O O8 1.0 0.968632 0.06578599999999998 0.587702 1.0000\n F F1 1.0 0.393606 0.8429499999999998 0.275439 1.0000\n F F2 1.0 0.106394 0.8429499999999999 0.7754390000000001 1.0000\n F F3 1.0 0.606394 0.15705 0.724561 1.0000\n F F4 1.0 0.893606 0.15704999999999997 0.224561 1.0000\n F F5 1.0 0.226733 0.8567019999999999 0.539589 1.0000\n F F6 1.0 0.273267 0.8567019999999999 0.039589 1.0000\n F F7 1.0 0.7732669999999998 0.143298 0.460411 1.0000\n F F8 1.0 0.726733 0.1432979999999999 0.9604110000000001 1.0000\n F F9 1.0 0.457175 0.340266 0.719898 1.0000\n F F10 1.0 0.042825 0.340266 0.219898 1.0000\n F F11 1.0 0.542825 0.659734 0.280102 1.0000\n F F12 1.0 0.957175 0.6597340000000002 0.780102 1.0000\n F F13 1.0 0.2924 0.476583 0.9995030000000001 1.0000\n F F14 1.0 0.2076 0.47658299999999987 0.49950300000000003 1.0000\n F F15 1.0 0.7076 0.523417 0.000497 1.0000\n F F16 1.0 0.7924 0.523417 0.500497 1.0000\n F F17 1.0 0.20195999999999992 0.220292 0.864555 1.0000\n F F18 1.0 0.29803999999999997 0.220292 0.364555 1.0000\n F F19 1.0 0.79804 0.7797080000000001 0.135445 1.0000\n F F20 1.0 0.7019599999999998 0.779708 0.635445 1.0000\n F F21 1.0 0.300635 0.466835 0.7451160000000001 1.0000\n F F22 1.0 0.199365 0.466835 0.245116 1.0000\n F F23 1.0 0.699365 0.533165 0.254884 1.0000\n F F24 1.0 0.800635 0.5331649999999999 0.754884 1.0000\n F F25 1.0 0.197114 0.22965399999999997 0.11937000000000002 1.0000\n F F26 1.0 0.302886 0.22965400000000002 0.61937 1.0000\n F F27 1.0 0.802886 0.770346 0.88063 1.0000\n F F28 1.0 0.6971139999999999 0.770346 0.38063 1.0000\n F F29 1.0 0.177796 0.4969329999999999 0.849836 1.0000\n F F30 1.0 0.322204 0.49693299999999996 0.349836 1.0000\n F F31 1.0 0.822204 0.503067 0.150164 1.0000\n F F32 1.0 0.6777959999999997 0.503067 0.650164 1.0000\n F F33 1.0 0.35219 0.8612939999999999 0.786617 1.0000\n F F34 1.0 0.14781 0.8612939999999999 0.286617 1.0000\n F F35 1.0 0.6478099999999998 0.13870599999999994 0.213383 1.0000\n F F36 1.0 0.85219 0.13870600000000002 0.713383 1.0000\n F F37 1.0 0.552392 0.801205 0.792133 1.0000\n F F38 1.0 0.9476079999999999 0.801205 0.292133 1.0000\n F F39 1.0 0.447608 0.198795 0.207867 1.0000\n F F40 1.0 0.052392 0.19879499999999994 0.707867 1.0000\n F F41 1.0 0.441159 0.730018 0.685104 1.0000\n F F42 1.0 0.058841 0.730018 0.185104 1.0000\n F F43 1.0 0.558841 0.26998199999999994 0.314896 1.0000\n F F44 1.0 0.9411589999999997 0.26998199999999994 0.814896 1.0000\n F F45 1.0 0.45968699999999996 0.03851299999999999 0.604643 1.0000\n F F46 1.0 0.04031299999999999 0.038513 0.104643 1.0000\n F F47 1.0 0.540313 0.961487 0.395357 1.0000\n F F48 1.0 0.959687 0.961487 0.895357 1.0000\n F F49 1.0 0.44390299999999994 0.619453 0.976894 1.0000\n F F50 1.0 0.056097 0.619453 0.476894 1.0000\n F F51 1.0 0.556097 0.380547 0.023106 1.0000\n F F52 1.0 0.9439029999999998 0.380547 0.523106 1.0000\n Po Po1 1.0 0.38897183199999996 0.5006937280000001 0.37122986199999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "900c39ef-f37e-4c95-854f-1fa9c4b9c44c", "mp_id": "mp-818536", "action_prompt": "Insert a Cs atom in the line between atoms at indices 14 and 12, and the inserted atom must be 1.78 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Cr4O20\n_chemical_formula_sum \"Ce2 Cr4 O20\"\n_cell_length_a 10.921874\n_cell_length_b 5.937511\n_cell_length_c 6.68150127\n_cell_angle_alpha 89.38870777\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.757092 0.977765 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.242908 0.022235 1.0000\n Cr Cr1 1.0 0.551248 0.257752 0.737099 1.0000\n Cr Cr2 1.0 0.051248 0.742248 0.26290099999999994 1.0000\n Cr Cr3 1.0 0.448752 0.742248 0.26290099999999994 1.0000\n Cr Cr4 1.0 0.948752 0.257752 0.737099 1.0000\n O O1 1.0 0.380369 0.966884 0.14966699999999994 1.0000\n O O2 1.0 0.880369 0.033116 0.850333 1.0000\n O O3 1.0 0.619631 0.033116 0.850333 1.0000\n O O4 1.0 0.119631 0.966884 0.14966699999999994 1.0000\n O O5 1.0 0.899926 0.7382149999999998 0.2117449999999999 1.0000\n O O6 1.0 0.39992599999999995 0.261785 0.7882549999999999 1.0000\n O O7 1.0 0.10007399999999998 0.261785 0.7882549999999999 1.0000\n O O8 1.0 0.600074 0.7382149999999998 0.2117449999999999 1.0000\n O O9 1.0 0.428217 0.761584 0.49828999999999984 1.0000\n O O10 1.0 0.928217 0.238416 0.50171 1.0000\n O O11 1.0 0.571783 0.238416 0.50171 1.0000\n O O12 1.0 0.071783 0.761584 0.49828999999999984 1.0000\n O O13 1.0 0.383746 0.503592 0.17639999999999995 1.0000\n O O14 1.0 0.883746 0.496408 0.8235999999999997 1.0000\n O O15 1.0 0.616254 0.496408 0.8235999999999997 1.0000\n O O16 1.0 0.11625399999999998 0.503592 0.17639999999999995 1.0000\n O O17 1.0 0.7499999999999999 0.6918229999999999 0.6329819999999997 1.0000\n O O18 1.0 0.24999999999999994 0.308177 0.367018 1.0000\n O O19 1.0 0.24999999999999994 0.870866 0.884907 1.0000\n O O20 1.0 0.7499999999999999 0.129134 0.11509299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Cr4O20Cs\n_chemical_formula_sum \"Ce2 Cr4 O20 Cs1\"\n_cell_length_a 10.921874\n_cell_length_b 5.937511\n_cell_length_c 6.68150127\n_cell_angle_alpha 89.38870777\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7499999999999999 0.757092 0.977765 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.242908 0.022235 1.0000\n Cr Cr1 1.0 0.551248 0.257752 0.737099 1.0000\n Cr Cr2 1.0 0.051248 0.742248 0.26290099999999994 1.0000\n Cr Cr3 1.0 0.448752 0.742248 0.26290099999999994 1.0000\n Cr Cr4 1.0 0.948752 0.257752 0.737099 1.0000\n O O1 1.0 0.380369 0.966884 0.14966699999999994 1.0000\n O O2 1.0 0.880369 0.033116 0.850333 1.0000\n O O3 1.0 0.619631 0.033116 0.850333 1.0000\n O O4 1.0 0.119631 0.966884 0.14966699999999994 1.0000\n O O5 1.0 0.899926 0.7382149999999998 0.2117449999999999 1.0000\n O O6 1.0 0.39992599999999995 0.261785 0.7882549999999999 1.0000\n O O7 1.0 0.10007399999999998 0.261785 0.7882549999999999 1.0000\n O O8 1.0 0.600074 0.7382149999999998 0.2117449999999999 1.0000\n O O9 1.0 0.428217 0.761584 0.49828999999999984 1.0000\n O O10 1.0 0.928217 0.238416 0.50171 1.0000\n O O11 1.0 0.571783 0.238416 0.50171 1.0000\n O O12 1.0 0.071783 0.761584 0.49828999999999984 1.0000\n O O13 1.0 0.383746 0.503592 0.17639999999999995 1.0000\n O O14 1.0 0.883746 0.496408 0.8235999999999997 1.0000\n O O15 1.0 0.616254 0.496408 0.8235999999999997 1.0000\n O O16 1.0 0.11625399999999998 0.503592 0.17639999999999995 1.0000\n O O17 1.0 0.7499999999999999 0.6918229999999999 0.6329819999999997 1.0000\n O O18 1.0 0.24999999999999994 0.308177 0.367018 1.0000\n O O19 1.0 0.24999999999999994 0.870866 0.884907 1.0000\n O O20 1.0 0.7499999999999999 0.129134 0.11509299999999996 1.0000\n Cs Cs1 1.0 0.311726235 0.584155355 0.6012275749999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14232edb-1221-49dd-aab2-25ef547237c5", "mp_id": "mp-1020592", "action_prompt": "Insert a Rb atom in the line between atoms at indices 3 and 34, and the inserted atom must be 0.55 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Li4Si8N16O2Rb\n_chemical_formula_sum \"Sr8 Li4 Si8 N16 O2 Rb1\"\n_cell_length_a 9.374073\n_cell_length_b 9.374073\n_cell_length_c 5.608788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9449480000000002 0.7346680000000001 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.055052000000000004 0.265332 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.44494800000000007 0.765332 0.0 1.0000\n Sr Sr4 1.0 0.555052 0.23466800000000002 0.0 1.0000\n Sr Sr5 1.0 0.265332 0.9449480000000002 0.4999999999999999 1.0000\n Sr Sr6 1.0 0.7346680000000001 0.055052000000000004 0.4999999999999999 1.0000\n Sr Sr7 1.0 0.23466800000000002 0.44494800000000007 0.0 1.0000\n Sr Sr8 1.0 0.765332 0.555052 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.182602 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.682602 1.0000\n Li Li3 1.0 0.0 0.0 0.8173979999999998 1.0000\n Li Li4 1.0 0.49999999999999994 0.49999999999999994 0.317398 1.0000\n Si Si1 1.0 0.620405 0.730853 0.4999999999999999 1.0000\n Si Si2 1.0 0.37959500000000007 0.269147 0.4999999999999999 1.0000\n Si Si3 1.0 0.120405 0.7691470000000004 0.0 1.0000\n Si Si4 1.0 0.8795950000000002 0.23085300000000003 0.0 1.0000\n Si Si5 1.0 0.269147 0.620405 0.4999999999999999 1.0000\n Si Si6 1.0 0.730853 0.37959500000000007 0.4999999999999999 1.0000\n Si Si7 1.0 0.23085300000000003 0.120405 0.0 1.0000\n Si Si8 1.0 0.7691470000000004 0.8795950000000002 0.0 1.0000\n N N1 1.0 0.437058 0.704548 0.4999999999999999 1.0000\n N N2 1.0 0.5629420000000003 0.295452 0.4999999999999999 1.0000\n N N3 1.0 0.9370580000000001 0.7954520000000004 0.0 1.0000\n N N4 1.0 0.062942 0.204548 0.0 1.0000\n N N5 1.0 0.295452 0.437058 0.4999999999999999 1.0000\n N N6 1.0 0.704548 0.5629420000000003 0.4999999999999999 1.0000\n N N7 1.0 0.204548 0.9370580000000001 0.0 1.0000\n N N8 1.0 0.7954520000000004 0.062942 0.0 1.0000\n N N9 1.0 0.674192 0.8258080000000001 0.25 1.0000\n N N10 1.0 0.3258080000000001 0.17419200000000004 0.25 1.0000\n N N11 1.0 0.17419200000000004 0.674192 0.7499999999999999 1.0000\n N N12 1.0 0.8258080000000001 0.3258080000000001 0.7499999999999999 1.0000\n N N13 1.0 0.17419200000000004 0.674192 0.25 1.0000\n N N14 1.0 0.8258080000000001 0.3258080000000001 0.25 1.0000\n N N15 1.0 0.3258080000000001 0.17419200000000004 0.7499999999999999 1.0000\n N N16 1.0 0.674192 0.8258080000000001 0.7499999999999999 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Rb Rb1 1.0 0.528459696 0.22765278400000002 0.08700000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82efd386-b96e-474b-ac86-daa1f9656941", "mp_id": "mp-754378", "action_prompt": "Insert a Br atom in the line between atoms at indices 8 and 3, and the inserted atom must be 3.59 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V6O8\n_chemical_formula_sum \"Li2 V6 O8\"\n_cell_length_a 6.08297738\n_cell_length_b 5.97776458\n_cell_length_c 5.977791540000001\n_cell_angle_alpha 90.21968224999999\n_cell_angle_beta 60.204871139999995\n_cell_angle_gamma 119.79534081\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999380299999999 0.5000182899999998 0.99999386 1.0000\n Li Li2 1.0 0.49993706000000016 0.5000187599999998 0.99999245 1.0000\n V V1 1.0 0.99997674 2.85299999999873e-05 0.50001298 1.0000\n V V2 1.0 0.99997176 0.5000212399999999 0.50001507 1.0000\n V V3 1.0 0.49997251000000004 0.50002159 0.50001236 1.0000\n V V4 1.0 0.4999755 2.9129999999998242e-05 0.50001643 1.0000\n V V5 1.0 0.4999691 2.34e-05 2.067e-05 1.0000\n V V6 1.0 0.9999684 2.3379999999999996e-05 2.3910000000000003e-05 1.0000\n O O1 1.0 0.015287099999999908 0.7627232999999998 0.73735816 1.0000\n O O2 1.0 0.51528926 0.76268585 0.73731382 1.0000\n O O3 1.0 0.48465503 0.23735093 0.26271794 1.0000\n O O4 1.0 0.9846547400000001 0.23731036 0.26268006 1.0000\n O O5 1.0 0.9999412400000001 0.7539601099999997 0.25392981 1.0000\n O O6 1.0 0.50001766 0.75394635 0.25394581 1.0000\n O O7 1.0 0.4999344900000001 0.24609221 0.7460840000000001 1.0000\n O O8 1.0 1.8379999999792233e-05 0.24608757999999975 0.74609465 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V6O8Br\n_chemical_formula_sum \"Li2 V6 O8 Br1\"\n_cell_length_a 6.08297738\n_cell_length_b 5.97776458\n_cell_length_c 5.977791540000001\n_cell_angle_alpha 90.21968224999999\n_cell_angle_beta 60.204871139999995\n_cell_angle_gamma 119.79534081\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999380299999999 0.5000182899999998 0.99999386 1.0000\n Li Li2 1.0 0.49993706000000016 0.5000187599999998 0.99999245 1.0000\n V V1 1.0 0.99997674 2.85299999999873e-05 0.50001298 1.0000\n V V2 1.0 0.99997176 0.5000212399999999 0.50001507 1.0000\n V V3 1.0 0.49997251000000004 0.50002159 0.50001236 1.0000\n V V4 1.0 0.4999755 2.9129999999998242e-05 0.50001643 1.0000\n V V5 1.0 0.4999691 2.34e-05 2.067e-05 1.0000\n V V6 1.0 0.9999684 2.3379999999999996e-05 2.3910000000000003e-05 1.0000\n O O1 1.0 0.015287099999999908 0.7627232999999998 0.73735816 1.0000\n O O2 1.0 0.51528926 0.76268585 0.73731382 1.0000\n O O3 1.0 0.48465503 0.23735093 0.26271794 1.0000\n O O4 1.0 0.9846547400000001 0.23731036 0.26268006 1.0000\n O O5 1.0 0.9999412400000001 0.7539601099999997 0.25392981 1.0000\n O O6 1.0 0.50001766 0.75394635 0.25394581 1.0000\n O O7 1.0 0.4999344900000001 0.24609221 0.7460840000000001 1.0000\n O O8 1.0 1.8379999999792233e-05 0.24608757999999975 0.74609465 1.0000\n Br Br1 1.0 0.5657258249399999 0.6158728484599998 0.60468337269 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0cde734d-db42-4a1e-8016-2863c7a99000", "mp_id": "mp-1031915", "action_prompt": "Insert a V atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.77 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg6CdO8\n_chemical_formula_sum \"Y1 Mg6 Cd1 O8\"\n_cell_length_a 9.0489033\n_cell_length_b 4.51849834\n_cell_length_c 4.51849834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.27081526 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.7291847399999997 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.27081526 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.7291847399999997 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.25947402 0.0 0.0 1.0000\n O O2 1.0 0.7405259799999998 0.0 0.0 1.0000\n O O3 1.0 0.2759661099999999 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.72403389 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg6CdO8V\n_chemical_formula_sum \"Y1 Mg6 Cd1 O8 V1\"\n_cell_length_a 9.0489033\n_cell_length_b 4.51849834\n_cell_length_c 4.51849834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.27081526 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.7291847399999997 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.27081526 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.7291847399999997 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.25947402 0.0 0.0 1.0000\n O O2 1.0 0.7405259799999998 0.0 0.0 1.0000\n O O3 1.0 0.2759661099999999 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.72403389 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n V V1 1.0 0.5676724350399999 0.18399999999999997 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e8d1aad-5e61-42f8-b0a3-c6837cb10b59", "mp_id": "mp-1518357", "action_prompt": "Insert a Ar atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2HfNbO6\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2HfNbO6Ar\n_chemical_formula_sum \"Eu2 Hf1 Nb1 O6 Ar1\"\n_cell_length_a 5.7699676\n_cell_length_b 5.76996713\n_cell_length_c 5.76996979\n_cell_angle_alpha 59.99999019\n_cell_angle_beta 59.99998203999999\n_cell_angle_gamma 60.00002777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7500000000000008 0.7500000000000001 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7494771600000001 0.25052284 0.25052284 1.0000\n O O2 1.0 0.25052283999999997 0.74947716 0.74947716 1.0000\n O O3 1.0 0.74947725 0.25052275 0.74947725 1.0000\n O O4 1.0 0.25052275 0.74947725 0.25052275 1.0000\n O O5 1.0 0.74947723 0.74947723 0.25052277 1.0000\n O O6 1.0 0.25052277 0.25052277 0.74947723 1.0000\n Ar Ar1 1.0 0.43900000000000017 0.4389999999999999 0.4389999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec9d8e7b-e224-46c4-9b30-2dec859026bb", "mp_id": "mp-642735", "action_prompt": "Insert a Pa atom in the line between atoms at indices 9 and 1, and the inserted atom must be 2.47 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4H8Pt2\n_chemical_formula_sum \"Rb4 H8 Pt2\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4H8Pt2Pa\n_chemical_formula_sum \"Rb4 H8 Pt2 Pa1\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n Pa Pa1 1.0 0.53428154704 0.051718452959999994 0.7069999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a787e42d-a4c0-4c5c-a454-0006a2d87c01", "mp_id": "mp-1033791", "action_prompt": "Insert a Na atom in the line between atoms at indices 6 and 5, and the inserted atom must be 3.98 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrCO16\n_chemical_formula_sum \"Mg14 Cr1 C1 O16\"\n_cell_length_a 8.49212571\n_cell_length_b 8.49212571\n_cell_length_c 4.29664522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25175105 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.74824895 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.2552632 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.7447368 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25175105 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.2552632 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.74824895 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.7447368 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25441173 0.25441173 0.0 1.0000\n Mg Mg12 1.0 0.25441173 0.74558827 0.0 1.0000\n Mg Mg13 1.0 0.74558827 0.25441173 0.0 1.0000\n Mg Mg14 1.0 0.74558827 0.74558827 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.24904964000000002 0.0 0.0 1.0000\n O O2 1.0 0.24481274 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.75095036 0.0 0.0 1.0000\n O O4 1.0 0.75518726 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.25019724 0.25019724 0.4999999999999999 1.0000\n O O6 1.0 0.25019724 0.74980276 0.4999999999999999 1.0000\n O O7 1.0 0.74980276 0.25019724 0.4999999999999999 1.0000\n O O8 1.0 0.74980276 0.74980276 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.24904964000000002 0.0 1.0000\n O O14 1.0 0.0 0.75095036 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.24481274 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.75518726 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrCO16Na\n_chemical_formula_sum \"Mg14 Cr1 C1 O16 Na1\"\n_cell_length_a 8.49212571\n_cell_length_b 8.49212571\n_cell_length_c 4.29664522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25175105 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.74824895 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.2552632 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.7447368 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25175105 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.2552632 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.74824895 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.7447368 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25441173 0.25441173 0.0 1.0000\n Mg Mg12 1.0 0.25441173 0.74558827 0.0 1.0000\n Mg Mg13 1.0 0.74558827 0.25441173 0.0 1.0000\n Mg Mg14 1.0 0.74558827 0.74558827 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.24904964000000002 0.0 0.0 1.0000\n O O2 1.0 0.24481274 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.75095036 0.0 0.0 1.0000\n O O4 1.0 0.75518726 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.25019724 0.25019724 0.4999999999999999 1.0000\n O O6 1.0 0.25019724 0.74980276 0.4999999999999999 1.0000\n O O7 1.0 0.74980276 0.25019724 0.4999999999999999 1.0000\n O O8 1.0 0.74980276 0.74980276 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.24904964000000002 0.0 1.0000\n O O14 1.0 0.0 0.75095036 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.24481274 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.75518726 0.0 1.0000\n Na Na1 1.0 0.39995567314999997 0.4446078696 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ab534cd-c2a0-47f1-8779-489e29b7542b", "mp_id": "mp-1221478", "action_prompt": "Insert a N atom in the line between atoms at indices 24 and 10, and the inserted atom must be 0.63 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Cd4Fe2P6O24\n_chemical_formula_sum \"Na4 Cd4 Fe2 P6 O24\"\n_cell_length_a 8.97639775\n_cell_length_b 8.97639775\n_cell_length_c 6.70029315\n_cell_angle_alpha 72.96610006\n_cell_angle_beta 72.96610006\n_cell_angle_gamma 92.15005666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.028024 0.971976 0.0 1.0000\n Na Na2 1.0 0.980147 0.01985300000000002 0.49999999999999994 1.0000\n Na Na3 1.0 0.501559 0.5006 0.246491 1.0000\n Na Na4 1.0 0.49940000000000007 0.498441 0.753509 1.0000\n Cd Cd1 1.0 0.922991 0.625142 0.3986 1.0000\n Cd Cd2 1.0 0.37485800000000014 0.077009 0.6014 1.0000\n Cd Cd3 1.0 0.273924 0.726076 0.49999999999999994 1.0000\n Cd Cd4 1.0 0.728441 0.271559 0.0 1.0000\n Fe Fe1 1.0 0.067873 0.38486600000000004 0.111723 1.0000\n Fe Fe2 1.0 0.615134 0.932127 0.888277 1.0000\n P P1 1.0 0.287435 0.712565 0.0 1.0000\n P P2 1.0 0.723071 0.27692900000000004 0.49999999999999994 1.0000\n P P3 1.0 0.658266 0.875141 0.374726 1.0000\n P P4 1.0 0.124859 0.341734 0.625274 1.0000\n P P5 1.0 0.3419689999999999 0.133138 0.117167 1.0000\n P P6 1.0 0.8668620000000001 0.658031 0.882833 1.0000\n O O1 1.0 0.261663 0.537773 0.004667 1.0000\n O O2 1.0 0.462227 0.738337 0.995333 1.0000\n O O3 1.0 0.73269 0.42961200000000005 0.557615 1.0000\n O O4 1.0 0.570388 0.26731 0.44238500000000003 1.0000\n O O5 1.0 0.181162 0.745445 0.206055 1.0000\n O O6 1.0 0.254555 0.818838 0.793945 1.0000\n O O7 1.0 0.854386 0.26221000000000005 0.292234 1.0000\n O O8 1.0 0.73779 0.14561400000000002 0.707766 1.0000\n O O9 1.0 0.834913 0.8584620000000001 0.3351180000000001 1.0000\n O O10 1.0 0.14153799999999997 0.16508699999999996 0.6648820000000001 1.0000\n O O11 1.0 0.178917 0.19013099999999997 0.10961000000000001 1.0000\n O O12 1.0 0.8098690000000002 0.8210829999999999 0.89039 1.0000\n O O13 1.0 0.55057 0.719673 0.428881 1.0000\n O O14 1.0 0.28032700000000005 0.44943 0.571119 1.0000\n O O15 1.0 0.45990499999999995 0.275707 0.081059 1.0000\n O O16 1.0 0.724293 0.540095 0.9189410000000001 1.0000\n O O17 1.0 0.6047 0.9447959999999997 0.567589 1.0000\n O O18 1.0 0.05520399999999998 0.39530000000000004 0.43241100000000005 1.0000\n O O19 1.0 0.4094789999999999 0.05420999999999993 0.9356830000000003 1.0000\n O O20 1.0 0.9457900000000001 0.590521 0.064317 1.0000\n O O21 1.0 0.647133 0.9940510000000002 0.15327 1.0000\n O O22 1.0 0.005949 0.352867 0.84673 1.0000\n O O23 1.0 0.305707 0.003963 0.344304 1.0000\n O O24 1.0 0.9960369999999998 0.6942930000000003 0.655696 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Cd4Fe2P6O24N\n_chemical_formula_sum \"Na4 Cd4 Fe2 P6 O24 N1\"\n_cell_length_a 8.97639775\n_cell_length_b 8.97639775\n_cell_length_c 6.70029315\n_cell_angle_alpha 72.96610006\n_cell_angle_beta 72.96610006\n_cell_angle_gamma 92.15005666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.028024 0.971976 0.0 1.0000\n Na Na2 1.0 0.980147 0.01985300000000002 0.49999999999999994 1.0000\n Na Na3 1.0 0.501559 0.5006 0.246491 1.0000\n Na Na4 1.0 0.49940000000000007 0.498441 0.753509 1.0000\n Cd Cd1 1.0 0.922991 0.625142 0.3986 1.0000\n Cd Cd2 1.0 0.37485800000000014 0.077009 0.6014 1.0000\n Cd Cd3 1.0 0.273924 0.726076 0.49999999999999994 1.0000\n Cd Cd4 1.0 0.728441 0.271559 0.0 1.0000\n Fe Fe1 1.0 0.067873 0.38486600000000004 0.111723 1.0000\n Fe Fe2 1.0 0.615134 0.932127 0.888277 1.0000\n P P1 1.0 0.287435 0.712565 0.0 1.0000\n P P2 1.0 0.723071 0.27692900000000004 0.49999999999999994 1.0000\n P P3 1.0 0.658266 0.875141 0.374726 1.0000\n P P4 1.0 0.124859 0.341734 0.625274 1.0000\n P P5 1.0 0.3419689999999999 0.133138 0.117167 1.0000\n P P6 1.0 0.8668620000000001 0.658031 0.882833 1.0000\n O O1 1.0 0.261663 0.537773 0.004667 1.0000\n O O2 1.0 0.462227 0.738337 0.995333 1.0000\n O O3 1.0 0.73269 0.42961200000000005 0.557615 1.0000\n O O4 1.0 0.570388 0.26731 0.44238500000000003 1.0000\n O O5 1.0 0.181162 0.745445 0.206055 1.0000\n O O6 1.0 0.254555 0.818838 0.793945 1.0000\n O O7 1.0 0.854386 0.26221000000000005 0.292234 1.0000\n O O8 1.0 0.73779 0.14561400000000002 0.707766 1.0000\n O O9 1.0 0.834913 0.8584620000000001 0.3351180000000001 1.0000\n O O10 1.0 0.14153799999999997 0.16508699999999996 0.6648820000000001 1.0000\n O O11 1.0 0.178917 0.19013099999999997 0.10961000000000001 1.0000\n O O12 1.0 0.8098690000000002 0.8210829999999999 0.89039 1.0000\n O O13 1.0 0.55057 0.719673 0.428881 1.0000\n O O14 1.0 0.28032700000000005 0.44943 0.571119 1.0000\n O O15 1.0 0.45990499999999995 0.275707 0.081059 1.0000\n O O16 1.0 0.724293 0.540095 0.9189410000000001 1.0000\n O O17 1.0 0.6047 0.9447959999999997 0.567589 1.0000\n O O18 1.0 0.05520399999999998 0.39530000000000004 0.43241100000000005 1.0000\n O O19 1.0 0.4094789999999999 0.05420999999999993 0.9356830000000003 1.0000\n O O20 1.0 0.9457900000000001 0.590521 0.064317 1.0000\n O O21 1.0 0.647133 0.9940510000000002 0.15327 1.0000\n O O22 1.0 0.005949 0.352867 0.84673 1.0000\n O O23 1.0 0.305707 0.003963 0.344304 1.0000\n O O24 1.0 0.9960369999999998 0.6942930000000003 0.655696 1.0000\n N N1 1.0 0.779617722 0.843726403 0.301271082 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40e512f6-c4be-4f88-8436-ee7b3c87f197", "mp_id": "mp-1179989", "action_prompt": "Insert a Gd atom in the line between atoms at indices 35 and 30, and the inserted atom must be 2.81 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16Gd\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16 Gd1\"\n_cell_length_a 8.47762463\n_cell_length_b 8.47762463\n_cell_length_c 11.65951481\n_cell_angle_alpha 89.15109476999999\n_cell_angle_beta 89.15109476999999\n_cell_angle_gamma 76.87273955\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 6.547960502381648e-17 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.4999999999999999 0.0 0.0 1.0000\n C C1 1.0 0.659879 0.494163 0.5865160000000001 1.0000\n C C2 1.0 0.505837 0.340121 0.9134840000000001 1.0000\n C C3 1.0 0.340121 0.505837 0.413484 1.0000\n C C4 1.0 0.49416299999999996 0.659879 0.08651600000000002 1.0000\n C C5 1.0 0.9655789999999999 0.423674 0.27612900000000007 1.0000\n C C6 1.0 0.576326 0.034421 0.223871 1.0000\n C C7 1.0 0.034420999999999986 0.576326 0.723871 1.0000\n C C8 1.0 0.423674 0.9655789999999999 0.7761290000000001 1.0000\n S S1 1.0 0.725284 0.641577 0.527701 1.0000\n S S2 1.0 0.358423 0.274716 0.972299 1.0000\n S S3 1.0 0.27471599999999996 0.3584230000000001 0.4722990000000001 1.0000\n S S4 1.0 0.6415770000000001 0.725284 0.027701000000000003 1.0000\n S S5 1.0 0.00256300000000001 0.617974 0.310487 1.0000\n S S6 1.0 0.38202600000000003 0.997437 0.189513 1.0000\n S S7 1.0 0.997437 0.382026 0.6895130000000003 1.0000\n S S8 1.0 0.617974 0.0025630000000000006 0.810487 1.0000\n I I1 1.0 0.7913369999999996 0.154178 0.3808810000000001 1.0000\n I I2 1.0 0.8458219999999996 0.208663 0.11911900000000002 1.0000\n I I3 1.0 0.208663 0.845822 0.619119 1.0000\n I I4 1.0 0.15417799999999998 0.791337 0.8808810000000002 1.0000\n N N1 1.0 0.691771 0.332546 0.61478 1.0000\n N N2 1.0 0.667454 0.3082289999999999 0.88522 1.0000\n N N3 1.0 0.3082289999999999 0.667454 0.3852200000000001 1.0000\n N N4 1.0 0.33254599999999984 0.691771 0.11478000000000002 1.0000\n N N5 1.0 0.544478 0.430086 0.641844 1.0000\n N N6 1.0 0.5699139999999997 0.45552200000000015 0.8581560000000001 1.0000\n N N7 1.0 0.45552200000000004 0.569914 0.358156 1.0000\n N N8 1.0 0.430086 0.544478 0.141844 1.0000\n N N9 1.0 0.957745 0.337194 0.372381 1.0000\n N N10 1.0 0.662806 0.04225500000000001 0.12761900000000004 1.0000\n N N11 1.0 0.04225499999999999 0.662806 0.627619 1.0000\n N N12 1.0 0.3371939999999999 0.9577450000000005 0.8723810000000002 1.0000\n N N13 1.0 0.944925 0.397741 0.16669000000000003 1.0000\n N N14 1.0 0.602259 0.055075 0.33331000000000005 1.0000\n N N15 1.0 0.055075000000000006 0.602259 0.83331 1.0000\n N N16 1.0 0.397741 0.944925 0.6666900000000001 1.0000\n Gd Gd1 1.0 0.8358133019999998 0.240427183 0.358979647 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "796a2937-6ce4-448f-9280-5eb97ef57f20", "mp_id": "mp-772024", "action_prompt": "Insert a Ts atom in the line between atoms at indices 20 and 3, and the inserted atom must be 3.23 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12La4Br36\n_chemical_formula_sum \"Ba12 La4 Br36\"\n_cell_length_a 7.538961\n_cell_length_b 8.100884\n_cell_length_c 31.53521157\n_cell_angle_alpha 87.93795992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9718039999999998 0.680455 0.933179 1.0000\n Ba Ba2 1.0 0.003671 0.7089020000000001 0.691931 1.0000\n Ba Ba3 1.0 0.028196 0.680455 0.433179 1.0000\n Ba Ba4 1.0 0.996329 0.7089020000000001 0.1919309999999999 1.0000\n Ba Ba5 1.0 0.9876259999999997 0.314866 0.569951 1.0000\n Ba Ba6 1.0 0.984301 0.282646 0.8084369999999996 1.0000\n Ba Ba7 1.0 0.012374 0.314866 0.069951 1.0000\n Ba Ba8 1.0 0.015699 0.282646 0.308437 1.0000\n Ba Ba9 1.0 0.524869 0.217283 0.692007 1.0000\n Ba Ba10 1.0 0.516102 0.18072699999999997 0.930865 1.0000\n Ba Ba11 1.0 0.47513099999999986 0.217283 0.192007 1.0000\n Ba Ba12 1.0 0.483898 0.180727 0.4308649999999999 1.0000\n La La1 1.0 0.519713 0.796111 0.806659 1.0000\n La La2 1.0 0.544897 0.82048 0.566963 1.0000\n La La3 1.0 0.480287 0.796111 0.30665899999999985 1.0000\n La La4 1.0 0.4551029999999999 0.82048 0.066963 1.0000\n Br Br1 1.0 0.795052 0.977339 0.868217 1.0000\n Br Br2 1.0 0.813568 0.9832489999999999 0.752782 1.0000\n Br Br3 1.0 0.8090039999999998 0.992466 0.627268 1.0000\n Br Br4 1.0 0.20494799999999996 0.9773389999999995 0.36821699999999985 1.0000\n Br Br5 1.0 0.186432 0.983249 0.252782 1.0000\n Br Br6 1.0 0.70232 0.890661 0.99409 1.0000\n Br Br7 1.0 0.190996 0.992466 0.127268 1.0000\n Br Br8 1.0 0.334213 0.847046 0.891645 1.0000\n Br Br9 1.0 0.29768 0.890661 0.49409 1.0000\n Br Br10 1.0 0.4011799999999999 0.84076 0.70831 1.0000\n Br Br11 1.0 0.665787 0.847046 0.391645 1.0000\n Br Br12 1.0 0.59882 0.84076 0.20831 1.0000\n Br Br13 1.0 0.162759 0.647208 0.795952 1.0000\n Br Br14 1.0 0.21251199999999992 0.650695 0.599301 1.0000\n Br Br15 1.0 0.837241 0.647208 0.29595199999999994 1.0000\n Br Br16 1.0 0.7874879999999997 0.650695 0.099301 1.0000\n Br Br17 1.0 0.742572 0.588504 0.511602 1.0000\n Br Br18 1.0 0.6778119999999999 0.509942 0.866545 1.0000\n Br Br19 1.0 0.6910459999999999 0.515418 0.752363 1.0000\n Br Br20 1.0 0.697358 0.528107 0.627623 1.0000\n Br Br21 1.0 0.257428 0.588504 0.011602 1.0000\n Br Br22 1.0 0.322188 0.509942 0.366545 1.0000\n Br Br23 1.0 0.308954 0.515418 0.252363 1.0000\n Br Br24 1.0 0.302642 0.528107 0.127623 1.0000\n Br Br25 1.0 0.762918 0.39915100000000003 0.9900949999999996 1.0000\n Br Br26 1.0 0.237082 0.399151 0.490095 1.0000\n Br Br27 1.0 0.14934 0.34360899999999994 0.900846 1.0000\n Br Br28 1.0 0.108407 0.322354 0.698618 1.0000\n Br Br29 1.0 0.85066 0.343609 0.400846 1.0000\n Br Br30 1.0 0.891593 0.322354 0.198618 1.0000\n Br Br31 1.0 0.39519999999999983 0.14619600000000002 0.797616 1.0000\n Br Br32 1.0 0.357056 0.12208600000000006 0.5984319999999996 1.0000\n Br Br33 1.0 0.6048 0.146196 0.297616 1.0000\n Br Br34 1.0 0.642944 0.122086 0.098432 1.0000\n Br Br35 1.0 0.755094 0.063001 0.510517 1.0000\n Br Br36 1.0 0.244906 0.063001 0.010517 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12La4Br36Ts\n_chemical_formula_sum \"Ba12 La4 Br36 Ts1\"\n_cell_length_a 7.538961\n_cell_length_b 8.100884\n_cell_length_c 31.53521157\n_cell_angle_alpha 87.93795992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9718039999999998 0.680455 0.933179 1.0000\n Ba Ba2 1.0 0.003671 0.7089020000000001 0.691931 1.0000\n Ba Ba3 1.0 0.028196 0.680455 0.433179 1.0000\n Ba Ba4 1.0 0.996329 0.7089020000000001 0.1919309999999999 1.0000\n Ba Ba5 1.0 0.9876259999999997 0.314866 0.569951 1.0000\n Ba Ba6 1.0 0.984301 0.282646 0.8084369999999996 1.0000\n Ba Ba7 1.0 0.012374 0.314866 0.069951 1.0000\n Ba Ba8 1.0 0.015699 0.282646 0.308437 1.0000\n Ba Ba9 1.0 0.524869 0.217283 0.692007 1.0000\n Ba Ba10 1.0 0.516102 0.18072699999999997 0.930865 1.0000\n Ba Ba11 1.0 0.47513099999999986 0.217283 0.192007 1.0000\n Ba Ba12 1.0 0.483898 0.180727 0.4308649999999999 1.0000\n La La1 1.0 0.519713 0.796111 0.806659 1.0000\n La La2 1.0 0.544897 0.82048 0.566963 1.0000\n La La3 1.0 0.480287 0.796111 0.30665899999999985 1.0000\n La La4 1.0 0.4551029999999999 0.82048 0.066963 1.0000\n Br Br1 1.0 0.795052 0.977339 0.868217 1.0000\n Br Br2 1.0 0.813568 0.9832489999999999 0.752782 1.0000\n Br Br3 1.0 0.8090039999999998 0.992466 0.627268 1.0000\n Br Br4 1.0 0.20494799999999996 0.9773389999999995 0.36821699999999985 1.0000\n Br Br5 1.0 0.186432 0.983249 0.252782 1.0000\n Br Br6 1.0 0.70232 0.890661 0.99409 1.0000\n Br Br7 1.0 0.190996 0.992466 0.127268 1.0000\n Br Br8 1.0 0.334213 0.847046 0.891645 1.0000\n Br Br9 1.0 0.29768 0.890661 0.49409 1.0000\n Br Br10 1.0 0.4011799999999999 0.84076 0.70831 1.0000\n Br Br11 1.0 0.665787 0.847046 0.391645 1.0000\n Br Br12 1.0 0.59882 0.84076 0.20831 1.0000\n Br Br13 1.0 0.162759 0.647208 0.795952 1.0000\n Br Br14 1.0 0.21251199999999992 0.650695 0.599301 1.0000\n Br Br15 1.0 0.837241 0.647208 0.29595199999999994 1.0000\n Br Br16 1.0 0.7874879999999997 0.650695 0.099301 1.0000\n Br Br17 1.0 0.742572 0.588504 0.511602 1.0000\n Br Br18 1.0 0.6778119999999999 0.509942 0.866545 1.0000\n Br Br19 1.0 0.6910459999999999 0.515418 0.752363 1.0000\n Br Br20 1.0 0.697358 0.528107 0.627623 1.0000\n Br Br21 1.0 0.257428 0.588504 0.011602 1.0000\n Br Br22 1.0 0.322188 0.509942 0.366545 1.0000\n Br Br23 1.0 0.308954 0.515418 0.252363 1.0000\n Br Br24 1.0 0.302642 0.528107 0.127623 1.0000\n Br Br25 1.0 0.762918 0.39915100000000003 0.9900949999999996 1.0000\n Br Br26 1.0 0.237082 0.399151 0.490095 1.0000\n Br Br27 1.0 0.14934 0.34360899999999994 0.900846 1.0000\n Br Br28 1.0 0.108407 0.322354 0.698618 1.0000\n Br Br29 1.0 0.85066 0.343609 0.400846 1.0000\n Br Br30 1.0 0.891593 0.322354 0.198618 1.0000\n Br Br31 1.0 0.39519999999999983 0.14619600000000002 0.797616 1.0000\n Br Br32 1.0 0.357056 0.12208600000000006 0.5984319999999996 1.0000\n Br Br33 1.0 0.6048 0.146196 0.297616 1.0000\n Br Br34 1.0 0.642944 0.122086 0.098432 1.0000\n Br Br35 1.0 0.755094 0.063001 0.510517 1.0000\n Br Br36 1.0 0.244906 0.063001 0.010517 1.0000\n Ts Ts1 1.0 0.571133075 0.8529341750000001 0.22387777499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "febad5a6-fb64-442d-97bb-c8fe9f7b05f7", "mp_id": "mp-756284", "action_prompt": "Insert a Nd atom in the line between atoms at indices 1 and 20, and the inserted atom must be 0.41 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4B4O12\n_chemical_formula_sum \"Li4 Co4 B4 O12\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4B4O12Nd\n_chemical_formula_sum \"Li4 Co4 B4 O12 Nd1\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n Nd Nd1 1.0 0.2460390000000001 0.3279996 0.173674 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06733e56-2f4f-41b3-b058-76534fc93b91", "mp_id": "mp-1026876", "action_prompt": "Insert a Lv atom in the line between atoms at indices 11 and 8, and the inserted atom must be 5.04 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CdCu\n_chemical_formula_sum \"Mg14 Cd1 Cu1\"\n_cell_length_a 6.31425202\n_cell_length_b 6.33200746\n_cell_length_c 10.06235057\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.09306793000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16782683000000004 0.33391292 0.625 1.0000\n Mg Mg2 1.0 0.16974129 0.83487015 0.625 1.0000\n Mg Mg3 1.0 0.6732894100000001 0.33758044 0.125 1.0000\n Mg Mg4 1.0 0.66565467 0.33134729 0.625 1.0000\n Mg Mg5 1.0 0.6732894100000001 0.83570796 0.125 1.0000\n Mg Mg6 1.0 0.66565467 0.83430639 0.625 1.0000\n Mg Mg7 1.0 0.32787151 0.16955864 0.36214196000000004 1.0000\n Mg Mg8 1.0 0.32787151 0.16955864 0.88785804 1.0000\n Mg Mg9 1.0 0.32787151 0.65831387 0.36214196000000004 1.0000\n Mg Mg10 1.0 0.32787151 0.65831387 0.88785804 1.0000\n Mg Mg11 1.0 0.84038779 0.17019439 0.36788379000000004 1.0000\n Mg Mg12 1.0 0.84038779 0.17019439 0.88211621 1.0000\n Mg Mg13 1.0 0.8331371400000002 0.66656907 0.37535014 1.0000\n Mg Mg14 1.0 0.8331371400000002 0.66656907 0.87464986 1.0000\n Cd Cd1 1.0 0.1609327 0.83046585 0.125 1.0000\n Cu Cu1 1.0 0.16507512 0.33253706 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CdCuLv\n_chemical_formula_sum \"Mg14 Cd1 Cu1 Lv1\"\n_cell_length_a 6.31425202\n_cell_length_b 6.33200746\n_cell_length_c 10.06235057\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.09306793000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16782683000000004 0.33391292 0.625 1.0000\n Mg Mg2 1.0 0.16974129 0.83487015 0.625 1.0000\n Mg Mg3 1.0 0.6732894100000001 0.33758044 0.125 1.0000\n Mg Mg4 1.0 0.66565467 0.33134729 0.625 1.0000\n Mg Mg5 1.0 0.6732894100000001 0.83570796 0.125 1.0000\n Mg Mg6 1.0 0.66565467 0.83430639 0.625 1.0000\n Mg Mg7 1.0 0.32787151 0.16955864 0.36214196000000004 1.0000\n Mg Mg8 1.0 0.32787151 0.16955864 0.88785804 1.0000\n Mg Mg9 1.0 0.32787151 0.65831387 0.36214196000000004 1.0000\n Mg Mg10 1.0 0.32787151 0.65831387 0.88785804 1.0000\n Mg Mg11 1.0 0.84038779 0.17019439 0.36788379000000004 1.0000\n Mg Mg12 1.0 0.84038779 0.17019439 0.88211621 1.0000\n Mg Mg13 1.0 0.8331371400000002 0.66656907 0.37535014 1.0000\n Mg Mg14 1.0 0.8331371400000002 0.66656907 0.87464986 1.0000\n Cd Cd1 1.0 0.1609327 0.83046585 0.125 1.0000\n Cu Cu1 1.0 0.16507512 0.33253706 0.125 1.0000\n Lv Lv1 1.0 0.4995644638 0.4947938442 0.53633333375 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb3d0997-a82c-416f-8dab-6b7a85407d5a", "mp_id": "mp-1304002", "action_prompt": "Insert a Th atom in the line between atoms at indices 14 and 8, and the inserted atom must be 0.63 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16Th\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16 Th1\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n Th Th1 1.0 0.10397111100000002 0.947957659 0.051813297 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a6300da-6b06-47a0-a5fb-8fde176bb50c", "mp_id": "mp-1518832", "action_prompt": "Insert a Sr atom in the line between atoms at indices 35 and 18, and the inserted atom must be 0.79 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Na4Pr4Nb4O24\n_chemical_formula_sum \"Ba4 Na4 Pr4 Nb4 O24\"\n_cell_length_a 8.63740882\n_cell_length_b 8.61397828\n_cell_length_c 8.61377572\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.75 0.75 0.25 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.25 0.75 0.75 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.25 0.25 0.75 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.97805635 0.21828853999999992 0.2943778 1.0000\n O O2 1.0 0.02194365 0.78171146 0.2943778 1.0000\n O O3 1.0 0.02194365 0.21828853999999992 0.7056222 1.0000\n O O4 1.0 0.97805635 0.78171146 0.7056222 1.0000\n O O5 1.0 0.27192544 0.9800348799999999 0.20970862 1.0000\n O O6 1.0 0.27192544 0.01996512 0.79029138 1.0000\n O O7 1.0 0.72807456 0.01996512 0.20970862 1.0000\n O O8 1.0 0.72807456 0.9800348799999999 0.79029138 1.0000\n O O9 1.0 0.20006950999999998 0.27547235 0.9776501599999999 1.0000\n O O10 1.0 0.79993049 0.27547235 0.02234984 1.0000\n O O11 1.0 0.20006950999999998 0.72452765 0.02234984 1.0000\n O O12 1.0 0.79993049 0.72452765 0.9776501599999999 1.0000\n O O13 1.0 0.5219436499999998 0.28171146 0.2056222 1.0000\n O O14 1.0 0.4780563500000001 0.71828854 0.2056222 1.0000\n O O15 1.0 0.4780563500000001 0.28171146 0.7943778 1.0000\n O O16 1.0 0.5219436499999998 0.71828854 0.7943778 1.0000\n O O17 1.0 0.22807455999999995 0.5199651199999996 0.29029138 1.0000\n O O18 1.0 0.22807455999999995 0.48003488 0.70970862 1.0000\n O O19 1.0 0.7719254399999997 0.48003488 0.29029138 1.0000\n O O20 1.0 0.7719254399999997 0.5199651199999996 0.70970862 1.0000\n O O21 1.0 0.29993049 0.22452765 0.52234984 1.0000\n O O22 1.0 0.70006951 0.22452765 0.47765015999999993 1.0000\n O O23 1.0 0.29993049 0.77547235 0.47765015999999993 1.0000\n O O24 1.0 0.70006951 0.77547235 0.52234984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Na4Pr4Nb4O24Sr\n_chemical_formula_sum \"Ba4 Na4 Pr4 Nb4 O24 Sr1\"\n_cell_length_a 8.63740882\n_cell_length_b 8.61397828\n_cell_length_c 8.61377572\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Na Na3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.75 0.75 0.25 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.25 0.75 0.75 1.0000\n Nb Nb1 1.0 0.75 0.75 0.75 1.0000\n Nb Nb2 1.0 0.25 0.25 0.75 1.0000\n Nb Nb3 1.0 0.25 0.75 0.25 1.0000\n Nb Nb4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.97805635 0.21828853999999992 0.2943778 1.0000\n O O2 1.0 0.02194365 0.78171146 0.2943778 1.0000\n O O3 1.0 0.02194365 0.21828853999999992 0.7056222 1.0000\n O O4 1.0 0.97805635 0.78171146 0.7056222 1.0000\n O O5 1.0 0.27192544 0.9800348799999999 0.20970862 1.0000\n O O6 1.0 0.27192544 0.01996512 0.79029138 1.0000\n O O7 1.0 0.72807456 0.01996512 0.20970862 1.0000\n O O8 1.0 0.72807456 0.9800348799999999 0.79029138 1.0000\n O O9 1.0 0.20006950999999998 0.27547235 0.9776501599999999 1.0000\n O O10 1.0 0.79993049 0.27547235 0.02234984 1.0000\n O O11 1.0 0.20006950999999998 0.72452765 0.02234984 1.0000\n O O12 1.0 0.79993049 0.72452765 0.9776501599999999 1.0000\n O O13 1.0 0.5219436499999998 0.28171146 0.2056222 1.0000\n O O14 1.0 0.4780563500000001 0.71828854 0.2056222 1.0000\n O O15 1.0 0.4780563500000001 0.28171146 0.7943778 1.0000\n O O16 1.0 0.5219436499999998 0.71828854 0.7943778 1.0000\n O O17 1.0 0.22807455999999995 0.5199651199999996 0.29029138 1.0000\n O O18 1.0 0.22807455999999995 0.48003488 0.70970862 1.0000\n O O19 1.0 0.7719254399999997 0.48003488 0.29029138 1.0000\n O O20 1.0 0.7719254399999997 0.5199651199999996 0.70970862 1.0000\n O O21 1.0 0.29993049 0.22452765 0.52234984 1.0000\n O O22 1.0 0.70006951 0.22452765 0.47765015999999993 1.0000\n O O23 1.0 0.29993049 0.77547235 0.47765015999999993 1.0000\n O O24 1.0 0.70006951 0.77547235 0.52234984 1.0000\n Sr Sr1 1.0 0.6871774977299997 0.4858756664599997 0.70924685454 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc46b188-7d35-421f-91a9-ab91cb731a97", "mp_id": "mp-1220988", "action_prompt": "Insert a H atom in the line between atoms at indices 6 and 1, and the inserted atom must be 5.70 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Tl6S4\n_chemical_formula_sum \"Na2 Tl6 S4\"\n_cell_length_a 4.293416\n_cell_length_b 7.308508\n_cell_length_c 12.37711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.5758050000000002 0.109021 1.0000\n Na Na2 1.0 0.7499999999999998 0.075805 0.390979 1.0000\n Tl Tl1 1.0 0.25 0.5937070000000001 0.36696 1.0000\n Tl Tl2 1.0 0.25 0.09370700000000001 0.13304 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.400856 0.621887 1.0000\n Tl Tl4 1.0 0.7499999999999998 0.9008560000000002 0.878113 1.0000\n Tl Tl5 1.0 0.25 0.43149200000000015 0.872516 1.0000\n Tl Tl6 1.0 0.25 0.9314920000000003 0.627484 1.0000\n S S1 1.0 0.25 0.7501790000000002 0.02044 1.0000\n S S2 1.0 0.25 0.250179 0.47956 1.0000\n S S3 1.0 0.7499999999999998 0.24796100000000007 0.999835 1.0000\n S S4 1.0 0.7499999999999998 0.7479610000000003 0.5001649999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Tl6S4H\n_chemical_formula_sum \"Na2 Tl6 S4 H1\"\n_cell_length_a 4.293416\n_cell_length_b 7.308508\n_cell_length_c 12.37711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.5758050000000002 0.109021 1.0000\n Na Na2 1.0 0.7499999999999998 0.075805 0.390979 1.0000\n Tl Tl1 1.0 0.25 0.5937070000000001 0.36696 1.0000\n Tl Tl2 1.0 0.25 0.09370700000000001 0.13304 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.400856 0.621887 1.0000\n Tl Tl4 1.0 0.7499999999999998 0.9008560000000002 0.878113 1.0000\n Tl Tl5 1.0 0.25 0.43149200000000015 0.872516 1.0000\n Tl Tl6 1.0 0.25 0.9314920000000003 0.627484 1.0000\n S S1 1.0 0.25 0.7501790000000002 0.02044 1.0000\n S S2 1.0 0.25 0.250179 0.47956 1.0000\n S S3 1.0 0.7499999999999998 0.24796100000000007 0.999835 1.0000\n S S4 1.0 0.7499999999999998 0.7479610000000003 0.5001649999999999 1.0000\n H H1 1.0 0.6659999999999997 0.13556041600000004 0.47187721600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ef4724e-517e-4ce5-a475-38c3966e7aab", "mp_id": "mp-1028598", "action_prompt": "Insert a Hg atom in the line between atoms at indices 1 and 5, and the inserted atom must be 9.21 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te6W4Se2\n_chemical_formula_sum \"Te6 W4 Se2\"\n_cell_length_a 3.49734781\n_cell_length_b 3.49734781\n_cell_length_c 39.674341\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.9999965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333300000000005 0.666667 0.70396 1.0000\n Te Te2 1.0 0.6666670000000002 0.33333300000000005 0.047504 1.0000\n Te Te3 1.0 0.6666670000000002 0.33333300000000005 0.4232369999999999 1.0000\n Te Te4 1.0 0.6666670000000002 0.33333300000000005 0.14035099999999998 1.0000\n Te Te5 1.0 0.6666670000000002 0.33333300000000005 0.51608 1.0000\n Te Te6 1.0 0.33333300000000005 0.666667 0.611107 1.0000\n W W1 1.0 0.33333300000000005 0.666667 0.093918 1.0000\n W W2 1.0 0.33333300000000005 0.666667 0.4696429999999999 1.0000\n W W3 1.0 0.6666670000000002 0.33333300000000005 0.281799 1.0000\n W W4 1.0 0.6666670000000002 0.33333300000000005 0.657551 1.0000\n Se Se1 1.0 0.33333300000000005 0.666667 0.322713 1.0000\n Se Se2 1.0 0.33333300000000005 0.666667 0.240886 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te6W4Se2Hg\n_chemical_formula_sum \"Te6 W4 Se2 Hg1\"\n_cell_length_a 3.49734781\n_cell_length_b 3.49734781\n_cell_length_c 39.674341\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.9999965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333300000000005 0.666667 0.70396 1.0000\n Te Te2 1.0 0.6666670000000002 0.33333300000000005 0.047504 1.0000\n Te Te3 1.0 0.6666670000000002 0.33333300000000005 0.4232369999999999 1.0000\n Te Te4 1.0 0.6666670000000002 0.33333300000000005 0.14035099999999998 1.0000\n Te Te5 1.0 0.6666670000000002 0.33333300000000005 0.51608 1.0000\n Te Te6 1.0 0.33333300000000005 0.666667 0.611107 1.0000\n W W1 1.0 0.33333300000000005 0.666667 0.093918 1.0000\n W W2 1.0 0.33333300000000005 0.666667 0.4696429999999999 1.0000\n W W3 1.0 0.6666670000000002 0.33333300000000005 0.281799 1.0000\n W W4 1.0 0.6666670000000002 0.33333300000000005 0.657551 1.0000\n Se Se1 1.0 0.33333300000000005 0.666667 0.322713 1.0000\n Se Se2 1.0 0.33333300000000005 0.666667 0.240886 1.0000\n Hg Hg1 1.0 0.5300000600000001 0.46999994000000006 0.2785812299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9554c424-0f20-41c1-84d9-403530217f15", "mp_id": "mp-1319322", "action_prompt": "Insert a Ho atom in the line between atoms at indices 19 and 13, and the inserted atom must be 4.24 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6Te2O16\n_chemical_formula_sum \"Co6 Te2 O16\"\n_cell_length_a 5.90144483\n_cell_length_b 6.06973568\n_cell_length_c 10.66845073\n_cell_angle_alpha 106.47630741\n_cell_angle_beta 106.81744562\n_cell_angle_gamma 59.1889205\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.5000009999999999 0.9999989999999999 0.499999 1.0000\n Co Co2 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Co Co3 1.0 7.525092966938108e-17 0.9999989999999999 0.499999 1.0000\n Co Co4 1.0 0.500001 0.0 0.0 1.0000\n Co Co5 1.0 0.999998 0.500001 0.499999 1.0000\n Co Co6 1.0 1.0000000000250006e-06 0.500002 1.0000000000000002e-06 1.0000\n Te Te1 1.0 0.9999969999999994 0.9999979999999999 1.0000000000000002e-06 1.0000\n Te Te2 1.0 0.500001 0.4999999999999998 0.499999 1.0000\n O O1 1.0 0.13760099999999997 0.138768 0.41988000000000003 1.0000\n O O2 1.0 0.627212 0.6482 0.9173580000000001 1.0000\n O O3 1.0 0.37278900000000004 0.3518 0.08264200000000002 1.0000\n O O4 1.0 0.862398 0.86123 0.580118 1.0000\n O O5 1.0 0.646842 0.611159 0.4018580000000001 1.0000\n O O6 1.0 0.141588 0.11901700000000008 0.8991910000000001 1.0000\n O O7 1.0 0.1374269999999998 0.6570700000000002 0.3958280000000001 1.0000\n O O8 1.0 0.6378569999999998 0.103611 0.89544 1.0000\n O O9 1.0 0.636385 0.13644500000000004 0.40113800000000005 1.0000\n O O10 1.0 0.141926 0.642554 0.9032540000000001 1.0000\n O O11 1.0 0.858075 0.35744799999999993 0.09674700000000003 1.0000\n O O12 1.0 0.36361499999999997 0.863555 0.598862 1.0000\n O O13 1.0 0.36214300000000005 0.8963899999999999 0.10456 1.0000\n O O14 1.0 0.8625759999999999 0.34292799999999996 0.604173 1.0000\n O O15 1.0 0.8584119999999998 0.880985 0.100812 1.0000\n O O16 1.0 0.353157 0.388841 0.59814 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6Te2O16Ho\n_chemical_formula_sum \"Co6 Te2 O16 Ho1\"\n_cell_length_a 5.90144483\n_cell_length_b 6.06973568\n_cell_length_c 10.66845073\n_cell_angle_alpha 106.47630741\n_cell_angle_beta 106.81744562\n_cell_angle_gamma 59.1889205\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.5000009999999999 0.9999989999999999 0.499999 1.0000\n Co Co2 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Co Co3 1.0 7.525092966938108e-17 0.9999989999999999 0.499999 1.0000\n Co Co4 1.0 0.500001 0.0 0.0 1.0000\n Co Co5 1.0 0.999998 0.500001 0.499999 1.0000\n Co Co6 1.0 1.0000000000250006e-06 0.500002 1.0000000000000002e-06 1.0000\n Te Te1 1.0 0.9999969999999994 0.9999979999999999 1.0000000000000002e-06 1.0000\n Te Te2 1.0 0.500001 0.4999999999999998 0.499999 1.0000\n O O1 1.0 0.13760099999999997 0.138768 0.41988000000000003 1.0000\n O O2 1.0 0.627212 0.6482 0.9173580000000001 1.0000\n O O3 1.0 0.37278900000000004 0.3518 0.08264200000000002 1.0000\n O O4 1.0 0.862398 0.86123 0.580118 1.0000\n O O5 1.0 0.646842 0.611159 0.4018580000000001 1.0000\n O O6 1.0 0.141588 0.11901700000000008 0.8991910000000001 1.0000\n O O7 1.0 0.1374269999999998 0.6570700000000002 0.3958280000000001 1.0000\n O O8 1.0 0.6378569999999998 0.103611 0.89544 1.0000\n O O9 1.0 0.636385 0.13644500000000004 0.40113800000000005 1.0000\n O O10 1.0 0.141926 0.642554 0.9032540000000001 1.0000\n O O11 1.0 0.858075 0.35744799999999993 0.09674700000000003 1.0000\n O O12 1.0 0.36361499999999997 0.863555 0.598862 1.0000\n O O13 1.0 0.36214300000000005 0.8963899999999999 0.10456 1.0000\n O O14 1.0 0.8625759999999999 0.34292799999999996 0.604173 1.0000\n O O15 1.0 0.8584119999999998 0.880985 0.100812 1.0000\n O O16 1.0 0.353157 0.388841 0.59814 1.0000\n Ho Ho1 1.0 0.22928866500000003 0.41310951 0.7805610450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5094bf5e-5c7e-403b-867d-900193286885", "mp_id": "mp-531566", "action_prompt": "Insert a Fl atom in the line between atoms at indices 27 and 30, and the inserted atom must be 3.38 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Mn14O48\n_chemical_formula_sum \"La16 Mn14 O48\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Mn14O48Fl\n_chemical_formula_sum \"La16 Mn14 O48 Fl1\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n Fl Fl1 1.0 0.121554322 0.6274757899999999 0.7108510760000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d07e7dec-b0a7-4ae2-ad7c-969920967d9a", "mp_id": "mp-1211316", "action_prompt": "Insert a Ho atom in the line between atoms at indices 3 and 5, and the inserted atom must be 1.30 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V4Ag2O12\n_chemical_formula_sum \"K2 V4 Ag2 O12\"\n_cell_length_a 7.44997499\n_cell_length_b 7.44997499\n_cell_length_c 5.90457238\n_cell_angle_alpha 79.77023346\n_cell_angle_beta 79.77023346\n_cell_angle_gamma 85.51389708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.803555 0.196445 0.75 1.0000\n K K2 1.0 0.19644500000000006 0.803555 0.25 1.0000\n V V1 1.0 0.29763000000000006 0.12389799999999998 0.731279 1.0000\n V V2 1.0 0.7023699999999999 0.876102 0.268721 1.0000\n V V3 1.0 0.876102 0.70237 0.768721 1.0000\n V V4 1.0 0.12389800000000001 0.2976299999999999 0.23127900000000004 1.0000\n Ag Ag1 1.0 0.4069729999999999 0.5930269999999999 0.75 1.0000\n Ag Ag2 1.0 0.593027 0.406973 0.25 1.0000\n O O1 1.0 0.82965 0.8637179999999997 0.509573 1.0000\n O O2 1.0 0.17035 0.13628199999999996 0.4904270000000001 1.0000\n O O3 1.0 0.13628199999999996 0.17034999999999997 0.9904270000000001 1.0000\n O O4 1.0 0.863718 0.82965 0.009573000000000002 1.0000\n O O5 1.0 0.459426 0.2809819999999999 0.65872 1.0000\n O O6 1.0 0.540574 0.719018 0.34128000000000003 1.0000\n O O7 1.0 0.719018 0.540574 0.8412800000000002 1.0000\n O O8 1.0 0.280982 0.45942599999999983 0.15872 1.0000\n O O9 1.0 0.3904679999999999 0.912801 0.798745 1.0000\n O O10 1.0 0.6095320000000001 0.087199 0.201255 1.0000\n O O11 1.0 0.08719900000000001 0.609532 0.701255 1.0000\n O O12 1.0 0.912801 0.390468 0.298745 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V4Ag2O12Ho\n_chemical_formula_sum \"K2 V4 Ag2 O12 Ho1\"\n_cell_length_a 7.44997499\n_cell_length_b 7.44997499\n_cell_length_c 5.90457238\n_cell_angle_alpha 79.77023346\n_cell_angle_beta 79.77023346\n_cell_angle_gamma 85.51389708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.803555 0.196445 0.75 1.0000\n K K2 1.0 0.19644500000000006 0.803555 0.25 1.0000\n V V1 1.0 0.29763000000000006 0.12389799999999998 0.731279 1.0000\n V V2 1.0 0.7023699999999999 0.876102 0.268721 1.0000\n V V3 1.0 0.876102 0.70237 0.768721 1.0000\n V V4 1.0 0.12389800000000001 0.2976299999999999 0.23127900000000004 1.0000\n Ag Ag1 1.0 0.4069729999999999 0.5930269999999999 0.75 1.0000\n Ag Ag2 1.0 0.593027 0.406973 0.25 1.0000\n O O1 1.0 0.82965 0.8637179999999997 0.509573 1.0000\n O O2 1.0 0.17035 0.13628199999999996 0.4904270000000001 1.0000\n O O3 1.0 0.13628199999999996 0.17034999999999997 0.9904270000000001 1.0000\n O O4 1.0 0.863718 0.82965 0.009573000000000002 1.0000\n O O5 1.0 0.459426 0.2809819999999999 0.65872 1.0000\n O O6 1.0 0.540574 0.719018 0.34128000000000003 1.0000\n O O7 1.0 0.719018 0.540574 0.8412800000000002 1.0000\n O O8 1.0 0.280982 0.45942599999999983 0.15872 1.0000\n O O9 1.0 0.3904679999999999 0.912801 0.798745 1.0000\n O O10 1.0 0.6095320000000001 0.087199 0.201255 1.0000\n O O11 1.0 0.08719900000000001 0.609532 0.701255 1.0000\n O O12 1.0 0.912801 0.390468 0.298745 1.0000\n Ho Ho1 1.0 0.5849401839999999 0.758672184 0.261120274 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4159f08-13fa-4e96-b683-888c9cd3caaa", "mp_id": "mp-2229628", "action_prompt": "Insert a Si atom in the line between atoms at indices 8 and 2, and the inserted atom must be 2.48 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4OF11\n_chemical_formula_sum \"Mg1 Co4 O1 F11\"\n_cell_length_a 7.35809105\n_cell_length_b 5.22556949\n_cell_length_c 5.55298967\n_cell_angle_alpha 89.62041699\n_cell_angle_beta 94.15737183\n_cell_angle_gamma 89.9231588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7054069999999997 0.017503 0.607399 1.0000\n Co Co1 1.0 0.984673 0.483799 0.492597 1.0000\n Co Co2 1.0 0.01241 0.9974219999999999 0.013076 1.0000\n Co Co3 1.0 0.4945539999999998 0.504123 0.49745 1.0000\n Co Co4 1.0 0.489485 0.012067 0.014053 1.0000\n O O1 1.0 0.752054 0.38037300000000007 0.497724 1.0000\n F F1 1.0 0.25773699999999994 0.855567 0.017461 1.0000\n F F2 1.0 0.064284 0.180795 0.305818 1.0000\n F F3 1.0 0.235244 0.593578 0.505338 1.0000\n F F4 1.0 0.06361699999999998 0.27093999999999996 0.8159370000000001 1.0000\n F F5 1.0 0.573424 0.8428029999999999 0.327055 1.0000\n F F6 1.0 0.44262 0.3063409999999999 0.169446 1.0000\n F F7 1.0 0.568384 0.7379569999999999 0.8089350000000001 1.0000\n F F8 1.0 0.45492499999999986 0.173003 0.684796 1.0000\n F F9 1.0 0.935063 0.713357 0.179447 1.0000\n F F10 1.0 0.929798 0.819625 0.684238 1.0000\n F F11 1.0 0.7492809999999998 0.12325 0.9667280000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4OF11Si\n_chemical_formula_sum \"Mg1 Co4 O1 F11 Si1\"\n_cell_length_a 7.35809105\n_cell_length_b 5.22556949\n_cell_length_c 5.55298967\n_cell_angle_alpha 89.62041699\n_cell_angle_beta 94.15737183\n_cell_angle_gamma 89.9231588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7054069999999997 0.017503 0.607399 1.0000\n Co Co1 1.0 0.984673 0.483799 0.492597 1.0000\n Co Co2 1.0 0.01241 0.9974219999999999 0.013076 1.0000\n Co Co3 1.0 0.4945539999999998 0.504123 0.49745 1.0000\n Co Co4 1.0 0.489485 0.012067 0.014053 1.0000\n O O1 1.0 0.752054 0.38037300000000007 0.497724 1.0000\n F F1 1.0 0.25773699999999994 0.855567 0.017461 1.0000\n F F2 1.0 0.064284 0.180795 0.305818 1.0000\n F F3 1.0 0.235244 0.593578 0.505338 1.0000\n F F4 1.0 0.06361699999999998 0.27093999999999996 0.8159370000000001 1.0000\n F F5 1.0 0.573424 0.8428029999999999 0.327055 1.0000\n F F6 1.0 0.44262 0.3063409999999999 0.169446 1.0000\n F F7 1.0 0.568384 0.7379569999999999 0.8089350000000001 1.0000\n F F8 1.0 0.45492499999999986 0.173003 0.684796 1.0000\n F F9 1.0 0.935063 0.713357 0.179447 1.0000\n F F10 1.0 0.929798 0.819625 0.684238 1.0000\n F F11 1.0 0.7492809999999998 0.12325 0.9667280000000001 1.0000\n Si Si1 1.0 0.08661372199999999 0.862941948 0.176999246 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa4f2bb8-634a-4ca6-98ef-00de814ab5ec", "mp_id": "mp-19484", "action_prompt": "Insert a Es atom in the line between atoms at indices 39 and 43, and the inserted atom must be 1.35 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28\n_chemical_formula_sum \"Ba4 Ca4 V8 O28\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Ca4V8O28Es\n_chemical_formula_sum \"Ba4 Ca4 V8 O28 Es1\"\n_cell_length_a 5.871943\n_cell_length_b 7.615046\n_cell_length_c 15.713467\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.362867 0.785257 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.637133 0.2147429999999999 1.0000\n Ba Ba3 1.0 0.7499999999999999 0.862867 0.714743 1.0000\n Ba Ba4 1.0 0.25 0.137133 0.285257 1.0000\n Ca Ca1 1.0 0.25 0.112931 0.553344 1.0000\n Ca Ca2 1.0 0.25 0.387069 0.053343999999999996 1.0000\n Ca Ca3 1.0 0.7499999999999999 0.612931 0.946656 1.0000\n Ca Ca4 1.0 0.7499999999999999 0.8870690000000002 0.44665599999999983 1.0000\n V V1 1.0 0.7499999999999999 0.16177600000000003 0.142102 1.0000\n V V2 1.0 0.25 0.8004040000000002 0.06055499999999998 1.0000\n V V3 1.0 0.7499999999999999 0.338224 0.642102 1.0000\n V V4 1.0 0.25 0.661776 0.357898 1.0000\n V V5 1.0 0.7499999999999999 0.300404 0.4394449999999998 1.0000\n V V6 1.0 0.25 0.699596 0.5605549999999997 1.0000\n V V7 1.0 0.7499999999999999 0.199596 0.9394449999999996 1.0000\n V V8 1.0 0.25 0.838224 0.8578979999999997 1.0000\n O O1 1.0 0.25 0.91935 0.1502229999999999 1.0000\n O O2 1.0 0.7499999999999999 0.08065 0.8497769999999997 1.0000\n O O3 1.0 0.7499999999999999 0.41935000000000006 0.34977699999999984 1.0000\n O O4 1.0 0.25 0.58065 0.6502229999999997 1.0000\n O O5 1.0 0.981489 0.344309 0.940336 1.0000\n O O6 1.0 0.48148900000000006 0.655691 0.05966399999999999 1.0000\n O O7 1.0 0.018511 0.844309 0.559664 1.0000\n O O8 1.0 0.518511 0.155691 0.440336 1.0000\n O O9 1.0 0.018511 0.655691 0.05966399999999999 1.0000\n O O10 1.0 0.518511 0.344309 0.940336 1.0000\n O O11 1.0 0.981489 0.155691 0.440336 1.0000\n O O12 1.0 0.48148900000000006 0.844309 0.559664 1.0000\n O O13 1.0 0.25 0.936574 0.96521 1.0000\n O O14 1.0 0.7499999999999999 0.063426 0.03479 1.0000\n O O15 1.0 0.7499999999999999 0.436574 0.53479 1.0000\n O O16 1.0 0.25 0.563426 0.46520999999999985 1.0000\n O O17 1.0 0.486098 0.795215 0.34636399999999984 1.0000\n O O18 1.0 0.9860980000000001 0.204785 0.653636 1.0000\n O O19 1.0 0.513902 0.295215 0.1536359999999999 1.0000\n O O20 1.0 0.013902000000000001 0.704785 0.846364 1.0000\n O O21 1.0 0.513902 0.204785 0.653636 1.0000\n O O22 1.0 0.013902000000000001 0.795215 0.34636399999999984 1.0000\n O O23 1.0 0.486098 0.704785 0.846364 1.0000\n O O24 1.0 0.9860980000000001 0.295215 0.1536359999999999 1.0000\n O O25 1.0 0.25 0.510941 0.278977 1.0000\n O O26 1.0 0.7499999999999999 0.489059 0.721023 1.0000\n O O27 1.0 0.7499999999999999 0.010941 0.22102299999999991 1.0000\n O O28 1.0 0.25 0.989059 0.778977 1.0000\n Es Es1 1.0 0.9029189260000001 0.373619372 0.22429953299999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2d6ed1c-3e9c-4bcb-8942-d3ceee24bb6d", "mp_id": "mp-1407867", "action_prompt": "Insert a Gd atom in the line between atoms at indices 9 and 10, and the inserted atom must be 5.28 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Sn4O8\n_chemical_formula_sum \"Y2 Sn4 O8\"\n_cell_length_a 6.86205727\n_cell_length_b 6.862057270000001\n_cell_length_c 6.862057270000001\n_cell_angle_alpha 126.91866520999997\n_cell_angle_beta 126.91866521\n_cell_angle_gamma 78.38341797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Y Y2 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.375 0.125 0.75 1.0000\n Sn Sn2 1.0 0.375 0.6250000000000001 0.25 1.0000\n Sn Sn3 1.0 0.8749999999999999 0.6250000000000001 0.25 1.0000\n Sn Sn4 1.0 0.375 0.6250000000000001 0.75 1.0000\n O O1 1.0 0.12500400000000006 0.6221260000000001 0.8487069999999999 1.0000\n O O2 1.0 0.773419 0.276297 0.151293 1.0000\n O O3 1.0 0.624996 0.627874 0.651293 1.0000\n O O4 1.0 0.9765809999999998 0.9737030000000003 0.348707 1.0000\n O O5 1.0 0.37212600000000007 0.02341899999999998 0.997122 1.0000\n O O6 1.0 0.02629700000000001 0.375004 0.002878 1.0000\n O O7 1.0 0.7237029999999999 0.874996 0.49712199999999995 1.0000\n O O8 1.0 0.377874 0.22658100000000003 0.502878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Sn4O8Gd\n_chemical_formula_sum \"Y2 Sn4 O8 Gd1\"\n_cell_length_a 6.86205727\n_cell_length_b 6.862057270000001\n_cell_length_c 6.862057270000001\n_cell_angle_alpha 126.91866520999997\n_cell_angle_beta 126.91866521\n_cell_angle_gamma 78.38341797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Y Y2 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.375 0.125 0.75 1.0000\n Sn Sn2 1.0 0.375 0.6250000000000001 0.25 1.0000\n Sn Sn3 1.0 0.8749999999999999 0.6250000000000001 0.25 1.0000\n Sn Sn4 1.0 0.375 0.6250000000000001 0.75 1.0000\n O O1 1.0 0.12500400000000006 0.6221260000000001 0.8487069999999999 1.0000\n O O2 1.0 0.773419 0.276297 0.151293 1.0000\n O O3 1.0 0.624996 0.627874 0.651293 1.0000\n O O4 1.0 0.9765809999999998 0.9737030000000003 0.348707 1.0000\n O O5 1.0 0.37212600000000007 0.02341899999999998 0.997122 1.0000\n O O6 1.0 0.02629700000000001 0.375004 0.002878 1.0000\n O O7 1.0 0.7237029999999999 0.874996 0.49712199999999995 1.0000\n O O8 1.0 0.377874 0.22658100000000003 0.502878 1.0000\n Gd Gd1 1.0 0.713643075 0.5603294600000002 0.630767525 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f52c123-a6e0-46f8-9f29-70364ff64ae1", "mp_id": "mp-1193265", "action_prompt": "Insert a Sr atom in the line between atoms at indices 22 and 14, and the inserted atom must be 0.99 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sb4Se12\n_chemical_formula_sum \"Na12 Sb4 Se12\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sb4Se12Sr\n_chemical_formula_sum \"Na12 Sb4 Se12 Sr1\"\n_cell_length_a 8.99223911\n_cell_length_b 8.99223911\n_cell_length_c 8.99223911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9183954500000001 0.41839545 0.08160455 1.0000\n Na Na2 1.0 0.41839545 0.08160455 0.9183954500000001 1.0000\n Na Na3 1.0 0.08160455 0.9183954500000001 0.41839545 1.0000\n Na Na4 1.0 0.58160455 0.58160455 0.58160455 1.0000\n Na Na5 1.0 0.17767152 0.67767152 0.82232848 1.0000\n Na Na6 1.0 0.67767152 0.82232848 0.17767152 1.0000\n Na Na7 1.0 0.82232848 0.17767152 0.67767152 1.0000\n Na Na8 1.0 0.32232848 0.32232848 0.32232848 1.0000\n Na Na9 1.0 0.68632332 0.18632332 0.31367668 1.0000\n Na Na10 1.0 0.18632332 0.31367668 0.68632332 1.0000\n Na Na11 1.0 0.31367668 0.68632332 0.18632332 1.0000\n Na Na12 1.0 0.81367668 0.81367668 0.81367668 1.0000\n Sb Sb1 1.0 0.46338698 0.96338698 0.53661302 1.0000\n Sb Sb2 1.0 0.96338698 0.53661302 0.46338698 1.0000\n Sb Sb3 1.0 0.53661302 0.46338698 0.96338698 1.0000\n Sb Sb4 1.0 0.03661302 0.03661302 0.03661302 1.0000\n Se Se1 1.0 0.9989274400000001 0.76266714 0.11401928999999998 1.0000\n Se Se2 1.0 0.88598071 0.49892743999999994 0.73733286 1.0000\n Se Se3 1.0 0.26266714 0.38598071 0.00107256 1.0000\n Se Se4 1.0 0.49892743999999994 0.73733286 0.88598071 1.0000\n Se Se5 1.0 0.38598071 0.00107256 0.26266714 1.0000\n Se Se6 1.0 0.76266714 0.11401928999999998 0.9989274400000001 1.0000\n Se Se7 1.0 0.00107256 0.26266714 0.38598071 1.0000\n Se Se8 1.0 0.11401928999999998 0.9989274400000001 0.76266714 1.0000\n Se Se9 1.0 0.73733286 0.88598071 0.49892743999999994 1.0000\n Se Se10 1.0 0.50107256 0.23733285999999998 0.61401929 1.0000\n Se Se11 1.0 0.61401929 0.50107256 0.23733285999999998 1.0000\n Se Se12 1.0 0.23733285999999998 0.61401929 0.50107256 1.0000\n Sr Sr1 1.0 0.07390606256 0.28996503824000003 0.46450796272000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c1d273d-e2a5-4edd-8789-0bd67f0429aa", "mp_id": "mp-1046251", "action_prompt": "Insert a Bk atom in the line between atoms at indices 7 and 1, and the inserted atom must be 2.13 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16\n_chemical_formula_sum \"Ta4 Zn4 W2 O16\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Zn4W2O16Bk\n_chemical_formula_sum \"Ta4 Zn4 W2 O16 Bk1\"\n_cell_length_a 5.344397\n_cell_length_b 5.98332699\n_cell_length_c 10.2602083\n_cell_angle_alpha 105.03537055\n_cell_angle_beta 90.73260924999998\n_cell_angle_gamma 91.18839774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.264773 0.040203999999999886 0.76192 1.0000\n Ta Ta2 1.0 0.199953 0.242671 0.241761 1.0000\n Ta Ta3 1.0 0.758151 0.9858770000000001 0.22841000000000003 1.0000\n Ta Ta4 1.0 0.762311 0.728669 0.7626889999999998 1.0000\n Zn Zn1 1.0 0.222099 0.8532439999999997 0.41959099999999994 1.0000\n Zn Zn2 1.0 0.259604 0.444588 0.563946 1.0000\n Zn Zn3 1.0 0.766655 0.136445 0.550386 1.0000\n Zn Zn4 1.0 0.70906 0.5667289999999997 0.42274999999999996 1.0000\n W W1 1.0 0.267296 0.642073 0.000514 1.0000\n W W2 1.0 0.758027 0.3452549999999999 0.0032029999999999997 1.0000\n O O1 1.0 0.9384479999999998 0.04511199999999998 0.86015 1.0000\n O O2 1.0 0.566141 0.17592299999999994 0.13827199999999998 1.0000\n O O3 1.0 0.087177 0.919356 0.129724 1.0000\n O O4 1.0 0.438788 0.815296 0.858418 1.0000\n O O5 1.0 0.413945 0.3105319999999999 0.8811849999999999 1.0000\n O O6 1.0 0.105109 0.426208 0.119958 1.0000\n O O7 1.0 0.610856 0.673674 0.114249 1.0000\n O O8 1.0 0.9119969999999998 0.565792 0.880182 1.0000\n O O9 1.0 0.573974 0.941118 0.652357 1.0000\n O O10 1.0 0.912574 0.29019999999999985 0.376779 1.0000\n O O11 1.0 0.633364 0.46270899999999987 0.620329 1.0000\n O O12 1.0 0.853388 0.8507169999999998 0.39042599999999994 1.0000\n O O13 1.0 0.345973 0.541001 0.394463 1.0000\n O O14 1.0 0.136939 0.16935599999999992 0.6179719999999999 1.0000\n O O15 1.0 0.072627 0.730615 0.654699 1.0000\n O O16 1.0 0.42113399999999995 0.072791 0.352936 1.0000\n Bk Bk1 1.0 0.400541158 0.3703498519999999 0.31307066599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc6dc470-b42f-42a4-94eb-01dfb935db34", "mp_id": "mp-849781", "action_prompt": "Insert a Th atom in the line between atoms at indices 3 and 23, and the inserted atom must be 0.57 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4Si4O16\n_chemical_formula_sum \"Li4 Co4 Si4 O16\"\n_cell_length_a 5.368105\n_cell_length_b 7.887216\n_cell_length_c 8.49714963\n_cell_angle_alpha 74.9934809\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34491200000000005 0.131408 0.20329 1.0000\n Li Li2 1.0 0.832571 0.6344440000000003 0.392319 1.0000\n Li Li3 1.0 0.6550880000000001 0.13140799999999997 0.70329 1.0000\n Li Li4 1.0 0.16742900000000002 0.6344440000000006 0.892319 1.0000\n Co Co1 1.0 0.855184 0.03168700000000002 0.067883 1.0000\n Co Co2 1.0 0.329788 0.5095240000000003 0.2734 1.0000\n Co Co3 1.0 0.14481600000000003 0.031686999999999924 0.5678830000000004 1.0000\n Co Co4 1.0 0.670212 0.5095240000000003 0.7734 1.0000\n Si Si1 1.0 0.6655160000000001 0.74633 0.018853 1.0000\n Si Si2 1.0 0.829861 0.26234500000000005 0.320744 1.0000\n Si Si3 1.0 0.334484 0.7463299999999999 0.5188530000000003 1.0000\n Si Si4 1.0 0.170139 0.26234499999999994 0.8207440000000003 1.0000\n O O1 1.0 0.16762300000000002 0.117136 0.002004 1.0000\n O O2 1.0 0.382763 0.6663700000000004 0.070968 1.0000\n O O3 1.0 0.706987 0.171426 0.18457 1.0000\n O O4 1.0 0.12508000000000002 0.315348 0.277339 1.0000\n O O5 1.0 0.8153 0.785519 0.175764 1.0000\n O O6 1.0 0.659081 0.43072999999999995 0.3334220000000001 1.0000\n O O7 1.0 0.8323770000000003 0.11713600000000003 0.502004 1.0000\n O O8 1.0 0.19256900000000002 0.6094290000000001 0.4310920000000001 1.0000\n O O9 1.0 0.32137800000000005 0.9495000000000007 0.402154 1.0000\n O O10 1.0 0.617237 0.6663700000000007 0.570968 1.0000\n O O11 1.0 0.293013 0.171426 0.68457 1.0000\n O O12 1.0 0.87492 0.315348 0.777339 1.0000\n O O13 1.0 0.1847 0.785519 0.675764 1.0000\n O O14 1.0 0.340919 0.43072999999999995 0.833422 1.0000\n O O15 1.0 0.8074310000000002 0.6094290000000001 0.931092 1.0000\n O O16 1.0 0.6786220000000001 0.9495000000000007 0.902154 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4Si4O16Th\n_chemical_formula_sum \"Li4 Co4 Si4 O16 Th1\"\n_cell_length_a 5.368105\n_cell_length_b 7.887216\n_cell_length_c 8.49714963\n_cell_angle_alpha 74.9934809\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34491200000000005 0.131408 0.20329 1.0000\n Li Li2 1.0 0.832571 0.6344440000000003 0.392319 1.0000\n Li Li3 1.0 0.6550880000000001 0.13140799999999997 0.70329 1.0000\n Li Li4 1.0 0.16742900000000002 0.6344440000000006 0.892319 1.0000\n Co Co1 1.0 0.855184 0.03168700000000002 0.067883 1.0000\n Co Co2 1.0 0.329788 0.5095240000000003 0.2734 1.0000\n Co Co3 1.0 0.14481600000000003 0.031686999999999924 0.5678830000000004 1.0000\n Co Co4 1.0 0.670212 0.5095240000000003 0.7734 1.0000\n Si Si1 1.0 0.6655160000000001 0.74633 0.018853 1.0000\n Si Si2 1.0 0.829861 0.26234500000000005 0.320744 1.0000\n Si Si3 1.0 0.334484 0.7463299999999999 0.5188530000000003 1.0000\n Si Si4 1.0 0.170139 0.26234499999999994 0.8207440000000003 1.0000\n O O1 1.0 0.16762300000000002 0.117136 0.002004 1.0000\n O O2 1.0 0.382763 0.6663700000000004 0.070968 1.0000\n O O3 1.0 0.706987 0.171426 0.18457 1.0000\n O O4 1.0 0.12508000000000002 0.315348 0.277339 1.0000\n O O5 1.0 0.8153 0.785519 0.175764 1.0000\n O O6 1.0 0.659081 0.43072999999999995 0.3334220000000001 1.0000\n O O7 1.0 0.8323770000000003 0.11713600000000003 0.502004 1.0000\n O O8 1.0 0.19256900000000002 0.6094290000000001 0.4310920000000001 1.0000\n O O9 1.0 0.32137800000000005 0.9495000000000007 0.402154 1.0000\n O O10 1.0 0.617237 0.6663700000000007 0.570968 1.0000\n O O11 1.0 0.293013 0.171426 0.68457 1.0000\n O O12 1.0 0.87492 0.315348 0.777339 1.0000\n O O13 1.0 0.1847 0.785519 0.675764 1.0000\n O O14 1.0 0.340919 0.43072999999999995 0.833422 1.0000\n O O15 1.0 0.8074310000000002 0.6094290000000001 0.931092 1.0000\n O O16 1.0 0.6786220000000001 0.9495000000000007 0.902154 1.0000\n Th Th1 1.0 0.25162042900000003 0.5964715760000003 0.87863638 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e30edc3d-726d-448a-a807-fc660c132aa0", "mp_id": "mp-867658", "action_prompt": "Insert a Re atom in the line between atoms at indices 38 and 7, and the inserted atom must be 0.79 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural La14Mn13O42\n_chemical_formula_sum \"La14 Mn13 O42\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n", "output": "data_image0\n_chemical_formula_structural La14Mn13O42Re\n_chemical_formula_sum \"La14 Mn13 O42 Re1\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n Re Re1 1.0 0.712022698 0.44351922799999993 0.09946802199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c99129c6-960d-4050-be7b-83bb5268d3f8", "mp_id": "mp-1368020", "action_prompt": "Insert a Rn atom in the line between atoms at indices 16 and 7, and the inserted atom must be 6.39 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Cu2W2O12\n_chemical_formula_sum \"Ca4 Cu2 W2 O12\"\n_cell_length_a 5.721609\n_cell_length_b 5.509642\n_cell_length_c 9.40067408\n_cell_angle_alpha 54.37303537\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.057347 0.266064 0.747233 1.0000\n Ca Ca2 1.0 0.557347 0.733936 0.752767 1.0000\n Ca Ca3 1.0 0.9426529999999997 0.733936 0.252767 1.0000\n Ca Ca4 1.0 0.4426529999999999 0.26606400000000013 0.247233 1.0000\n Cu Cu1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n W W1 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W2 1.0 0.49999999999999983 0.0 0.0 1.0000\n O O1 1.0 0.281449 0.761115 0.553815 1.0000\n O O2 1.0 0.781449 0.23888500000000013 0.946185 1.0000\n O O3 1.0 0.718551 0.23888500000000004 0.446185 1.0000\n O O4 1.0 0.21855099999999997 0.761115 0.053815 1.0000\n O O5 1.0 0.189002 0.33315200000000006 0.453789 1.0000\n O O6 1.0 0.689002 0.666848 0.046210999999999995 1.0000\n O O7 1.0 0.8109979999999998 0.6668479999999998 0.546211 1.0000\n O O8 1.0 0.31099799999999994 0.333152 0.953789 1.0000\n O O9 1.0 0.4673829999999999 0.15049300000000004 0.753995 1.0000\n O O10 1.0 0.9673829999999998 0.8495069999999999 0.746005 1.0000\n O O11 1.0 0.03261699999999999 0.15049300000000002 0.253995 1.0000\n O O12 1.0 0.532617 0.8495069999999999 0.246005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Cu2W2O12Rn\n_chemical_formula_sum \"Ca4 Cu2 W2 O12 Rn1\"\n_cell_length_a 5.721609\n_cell_length_b 5.509642\n_cell_length_c 9.40067408\n_cell_angle_alpha 54.37303537\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.057347 0.266064 0.747233 1.0000\n Ca Ca2 1.0 0.557347 0.733936 0.752767 1.0000\n Ca Ca3 1.0 0.9426529999999997 0.733936 0.252767 1.0000\n Ca Ca4 1.0 0.4426529999999999 0.26606400000000013 0.247233 1.0000\n Cu Cu1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n W W1 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W2 1.0 0.49999999999999983 0.0 0.0 1.0000\n O O1 1.0 0.281449 0.761115 0.553815 1.0000\n O O2 1.0 0.781449 0.23888500000000013 0.946185 1.0000\n O O3 1.0 0.718551 0.23888500000000004 0.446185 1.0000\n O O4 1.0 0.21855099999999997 0.761115 0.053815 1.0000\n O O5 1.0 0.189002 0.33315200000000006 0.453789 1.0000\n O O6 1.0 0.689002 0.666848 0.046210999999999995 1.0000\n O O7 1.0 0.8109979999999998 0.6668479999999998 0.546211 1.0000\n O O8 1.0 0.31099799999999994 0.333152 0.953789 1.0000\n O O9 1.0 0.4673829999999999 0.15049300000000004 0.753995 1.0000\n O O10 1.0 0.9673829999999998 0.8495069999999999 0.746005 1.0000\n O O11 1.0 0.03261699999999999 0.15049300000000002 0.253995 1.0000\n O O12 1.0 0.532617 0.8495069999999999 0.246005 1.0000\n Rn Rn1 1.0 0.4947812799999998 0.02407887999999996 0.1206392 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e35bea31-8497-433a-95a0-7344f907585f", "mp_id": "mp-1176929", "action_prompt": "Insert a Pa atom in the line between atoms at indices 31 and 48, and the inserted atom must be 3.07 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V6P16O58\n_chemical_formula_sum \"Li12 V6 P16 O58\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V6P16O58Pa\n_chemical_formula_sum \"Li12 V6 P16 O58 Pa1\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n Pa Pa1 1.0 0.29175853300000004 0.6246214954 0.48019599488000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94876241-bbed-4329-8a17-30bd751e01b4", "mp_id": "mp-28301", "action_prompt": "Insert a P atom in the line between atoms at indices 16 and 32, and the inserted atom must be 2.52 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os8Br32\n_chemical_formula_sum \"Os8 Br32\"\n_cell_length_a 6.38207203\n_cell_length_b 12.59781404\n_cell_length_c 14.89946369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.9026662 0.12970241000000002 0.317194 1.0000\n Os Os2 1.0 0.4026662000000001 0.3702975900000001 0.682806 1.0000\n Os Os3 1.0 0.09734704000000001 0.6296422500000001 0.18286761 1.0000\n Os Os4 1.0 0.59734704 0.87035775 0.81713239 1.0000\n Os Os5 1.0 0.09734704000000001 0.87035775 0.68286761 1.0000\n Os Os6 1.0 0.59734704 0.6296422500000001 0.31713239 1.0000\n Os Os7 1.0 0.9026662 0.3702975900000001 0.8171939999999998 1.0000\n Os Os8 1.0 0.4026662000000001 0.12970241000000002 0.182806 1.0000\n Br Br1 1.0 0.55028518 0.24879757 0.07396796999999995 1.0000\n Br Br2 1.0 0.05028518 0.25120243 0.92603203 1.0000\n Br Br3 1.0 0.44960694000000007 0.7487365200000002 0.4260349799999999 1.0000\n Br Br4 1.0 0.94960694 0.75126348 0.57396502 1.0000\n Br Br5 1.0 0.44960694000000007 0.75126348 0.92603498 1.0000\n Br Br6 1.0 0.94960694 0.7487365200000002 0.07396501999999998 1.0000\n Br Br7 1.0 0.55028518 0.25120243 0.57396797 1.0000\n Br Br8 1.0 0.05028518 0.24879757 0.42603203 1.0000\n Br Br9 1.0 0.07097464 0.23786120000000005 0.1899758 1.0000\n Br Br10 1.0 0.5709746400000001 0.2621388 0.8100242 1.0000\n Br Br11 1.0 0.9290942700000002 0.73781521 0.31000665 1.0000\n Br Br12 1.0 0.42909427000000006 0.76218479 0.68999335 1.0000\n Br Br13 1.0 0.9290942700000002 0.76218479 0.8100066499999997 1.0000\n Br Br14 1.0 0.42909427000000006 0.73781521 0.18999335 1.0000\n Br Br15 1.0 0.07097464 0.2621388 0.6899758 1.0000\n Br Br16 1.0 0.5709746400000001 0.23786120000000005 0.3100241999999999 1.0000\n Br Br17 1.0 0.23271273000000006 0.020694280000000002 0.30984349 1.0000\n Br Br18 1.0 0.73271273 0.47930572 0.69015651 1.0000\n Br Br19 1.0 0.7673015900000002 0.52065061 0.19018176 1.0000\n Br Br20 1.0 0.26730159 0.97934939 0.80981824 1.0000\n Br Br21 1.0 0.7673015900000002 0.97934939 0.69018176 1.0000\n Br Br22 1.0 0.26730159 0.52065061 0.30981824 1.0000\n Br Br23 1.0 0.23271273000000006 0.47930572 0.80984349 1.0000\n Br Br24 1.0 0.73271273 0.020694280000000002 0.19015651 1.0000\n Br Br25 1.0 0.25463539 0.00955463 0.0741272 1.0000\n Br Br26 1.0 0.7546353900000002 0.49044537 0.9258728 1.0000\n Br Br27 1.0 0.74537504 0.5095536 0.42587064 1.0000\n Br Br28 1.0 0.24537504000000004 0.9904464000000001 0.57412936 1.0000\n Br Br29 1.0 0.74537504 0.9904464000000001 0.92587064 1.0000\n Br Br30 1.0 0.24537504000000004 0.5095536 0.07412936 1.0000\n Br Br31 1.0 0.25463539 0.49044537 0.5741272 1.0000\n Br Br32 1.0 0.7546353900000002 0.00955463 0.4258727999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os8Br32P\n_chemical_formula_sum \"Os8 Br32 P1\"\n_cell_length_a 6.38207203\n_cell_length_b 12.59781404\n_cell_length_c 14.89946369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.9026662 0.12970241000000002 0.317194 1.0000\n Os Os2 1.0 0.4026662000000001 0.3702975900000001 0.682806 1.0000\n Os Os3 1.0 0.09734704000000001 0.6296422500000001 0.18286761 1.0000\n Os Os4 1.0 0.59734704 0.87035775 0.81713239 1.0000\n Os Os5 1.0 0.09734704000000001 0.87035775 0.68286761 1.0000\n Os Os6 1.0 0.59734704 0.6296422500000001 0.31713239 1.0000\n Os Os7 1.0 0.9026662 0.3702975900000001 0.8171939999999998 1.0000\n Os Os8 1.0 0.4026662000000001 0.12970241000000002 0.182806 1.0000\n Br Br1 1.0 0.55028518 0.24879757 0.07396796999999995 1.0000\n Br Br2 1.0 0.05028518 0.25120243 0.92603203 1.0000\n Br Br3 1.0 0.44960694000000007 0.7487365200000002 0.4260349799999999 1.0000\n Br Br4 1.0 0.94960694 0.75126348 0.57396502 1.0000\n Br Br5 1.0 0.44960694000000007 0.75126348 0.92603498 1.0000\n Br Br6 1.0 0.94960694 0.7487365200000002 0.07396501999999998 1.0000\n Br Br7 1.0 0.55028518 0.25120243 0.57396797 1.0000\n Br Br8 1.0 0.05028518 0.24879757 0.42603203 1.0000\n Br Br9 1.0 0.07097464 0.23786120000000005 0.1899758 1.0000\n Br Br10 1.0 0.5709746400000001 0.2621388 0.8100242 1.0000\n Br Br11 1.0 0.9290942700000002 0.73781521 0.31000665 1.0000\n Br Br12 1.0 0.42909427000000006 0.76218479 0.68999335 1.0000\n Br Br13 1.0 0.9290942700000002 0.76218479 0.8100066499999997 1.0000\n Br Br14 1.0 0.42909427000000006 0.73781521 0.18999335 1.0000\n Br Br15 1.0 0.07097464 0.2621388 0.6899758 1.0000\n Br Br16 1.0 0.5709746400000001 0.23786120000000005 0.3100241999999999 1.0000\n Br Br17 1.0 0.23271273000000006 0.020694280000000002 0.30984349 1.0000\n Br Br18 1.0 0.73271273 0.47930572 0.69015651 1.0000\n Br Br19 1.0 0.7673015900000002 0.52065061 0.19018176 1.0000\n Br Br20 1.0 0.26730159 0.97934939 0.80981824 1.0000\n Br Br21 1.0 0.7673015900000002 0.97934939 0.69018176 1.0000\n Br Br22 1.0 0.26730159 0.52065061 0.30981824 1.0000\n Br Br23 1.0 0.23271273000000006 0.47930572 0.80984349 1.0000\n Br Br24 1.0 0.73271273 0.020694280000000002 0.19015651 1.0000\n Br Br25 1.0 0.25463539 0.00955463 0.0741272 1.0000\n Br Br26 1.0 0.7546353900000002 0.49044537 0.9258728 1.0000\n Br Br27 1.0 0.74537504 0.5095536 0.42587064 1.0000\n Br Br28 1.0 0.24537504000000004 0.9904464000000001 0.57412936 1.0000\n Br Br29 1.0 0.74537504 0.9904464000000001 0.92587064 1.0000\n Br Br30 1.0 0.24537504000000004 0.5095536 0.07412936 1.0000\n Br Br31 1.0 0.25463539 0.49044537 0.5741272 1.0000\n Br Br32 1.0 0.7546353900000002 0.00955463 0.4258727999999999 1.0000\n P P1 1.0 0.20119011174999998 0.07599184187000002 0.10783914260000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e74f710a-83d0-4ddb-96ff-b74c204ac6cf", "mp_id": "mp-19440", "action_prompt": "Insert a Zr atom in the line between atoms at indices 6 and 5, and the inserted atom must be 0.92 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4O12\n_chemical_formula_sum \"Li4 V4 O12\"\n_cell_length_a 7.64851181\n_cell_length_b 7.6485118100000005\n_cell_length_c 5.79759828\n_cell_angle_alpha 68.56626188\n_cell_angle_beta 68.56626188\n_cell_angle_gamma 83.53101445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6852760000000003 0.314724 0.75 1.0000\n Li Li2 1.0 0.31472400000000006 0.6852760000000001 0.25 1.0000\n Li Li3 1.0 0.30256400000000006 0.6974359999999998 0.75 1.0000\n Li Li4 1.0 0.6974360000000001 0.302564 0.25 1.0000\n V V1 1.0 0.6939960000000001 0.8825320000000001 0.7130599999999999 1.0000\n V V2 1.0 0.30600400000000016 0.11746800000000002 0.28694 1.0000\n V V3 1.0 0.11746800000000003 0.306004 0.78694 1.0000\n V V4 1.0 0.8825320000000003 0.6939959999999998 0.21306 1.0000\n O O1 1.0 0.8878360000000002 0.359215 0.87466 1.0000\n O O2 1.0 0.6407850000000002 0.11216399999999999 0.62534 1.0000\n O O3 1.0 0.112164 0.640785 0.12534 1.0000\n O O4 1.0 0.5027370000000003 0.255149 0.12271999999999998 1.0000\n O O5 1.0 0.1677230000000001 0.163408 0.076334 1.0000\n O O6 1.0 0.2551489999999999 0.5027370000000003 0.62272 1.0000\n O O7 1.0 0.359215 0.887836 0.37466 1.0000\n O O8 1.0 0.7448509999999999 0.49726300000000007 0.37727999999999995 1.0000\n O O9 1.0 0.836592 0.832277 0.423666 1.0000\n O O10 1.0 0.49726300000000023 0.7448510000000004 0.87728 1.0000\n O O11 1.0 0.16340800000000003 0.1677230000000001 0.5763339999999999 1.0000\n O O12 1.0 0.8322770000000006 0.8365919999999999 0.923666 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4O12Zr\n_chemical_formula_sum \"Li4 V4 O12 Zr1\"\n_cell_length_a 7.64851181\n_cell_length_b 7.6485118100000005\n_cell_length_c 5.79759828\n_cell_angle_alpha 68.56626188\n_cell_angle_beta 68.56626188\n_cell_angle_gamma 83.53101445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6852760000000003 0.314724 0.75 1.0000\n Li Li2 1.0 0.31472400000000006 0.6852760000000001 0.25 1.0000\n Li Li3 1.0 0.30256400000000006 0.6974359999999998 0.75 1.0000\n Li Li4 1.0 0.6974360000000001 0.302564 0.25 1.0000\n V V1 1.0 0.6939960000000001 0.8825320000000001 0.7130599999999999 1.0000\n V V2 1.0 0.30600400000000016 0.11746800000000002 0.28694 1.0000\n V V3 1.0 0.11746800000000003 0.306004 0.78694 1.0000\n V V4 1.0 0.8825320000000003 0.6939959999999998 0.21306 1.0000\n O O1 1.0 0.8878360000000002 0.359215 0.87466 1.0000\n O O2 1.0 0.6407850000000002 0.11216399999999999 0.62534 1.0000\n O O3 1.0 0.112164 0.640785 0.12534 1.0000\n O O4 1.0 0.5027370000000003 0.255149 0.12271999999999998 1.0000\n O O5 1.0 0.1677230000000001 0.163408 0.076334 1.0000\n O O6 1.0 0.2551489999999999 0.5027370000000003 0.62272 1.0000\n O O7 1.0 0.359215 0.887836 0.37466 1.0000\n O O8 1.0 0.7448509999999999 0.49726300000000007 0.37727999999999995 1.0000\n O O9 1.0 0.836592 0.832277 0.423666 1.0000\n O O10 1.0 0.49726300000000023 0.7448510000000004 0.87728 1.0000\n O O11 1.0 0.16340800000000003 0.1677230000000001 0.5763339999999999 1.0000\n O O12 1.0 0.8322770000000006 0.8365919999999999 0.923666 1.0000\n Zr Zr1 1.0 0.16743004000000009 0.25604196 0.65444 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8650380f-116a-444d-8f8e-9a591f43f74e", "mp_id": "mp-30925", "action_prompt": "Insert a Mo atom in the line between atoms at indices 2 and 9, and the inserted atom must be 2.13 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaN3O6\n_chemical_formula_sum \"La1 N3 O6\"\n_cell_length_a 6.23070719\n_cell_length_b 6.23070719\n_cell_length_c 6.23070647\n_cell_angle_alpha 114.82629154999998\n_cell_angle_beta 114.82629154999998\n_cell_angle_gamma 114.82628240000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.280847 0.28084699999999996 0.280847 1.0000\n N N1 1.0 0.874925 0.874925 0.41345899999999985 1.0000\n N N2 1.0 0.4134589999999999 0.8749249999999995 0.8749249999999996 1.0000\n N N3 1.0 0.874925 0.4134589999999996 0.8749249999999996 1.0000\n O O1 1.0 0.5767410000000001 0.15500599999999992 0.15500599999999992 1.0000\n O O2 1.0 0.1550060000000001 0.15500600000000012 0.576741 1.0000\n O O3 1.0 0.6080059999999999 0.861042 0.8610419999999996 1.0000\n O O4 1.0 0.8610420000000001 0.861042 0.6080059999999997 1.0000\n O O5 1.0 0.8610419999999998 0.6080059999999999 0.8610419999999996 1.0000\n O O6 1.0 0.155006 0.576741 0.15500599999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaN3O6Mo\n_chemical_formula_sum \"La1 N3 O6 Mo1\"\n_cell_length_a 6.23070719\n_cell_length_b 6.23070719\n_cell_length_c 6.23070647\n_cell_angle_alpha 114.82629154999998\n_cell_angle_beta 114.82629154999998\n_cell_angle_gamma 114.82628240000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.280847 0.28084699999999996 0.280847 1.0000\n N N1 1.0 0.874925 0.874925 0.41345899999999985 1.0000\n N N2 1.0 0.4134589999999999 0.8749249999999995 0.8749249999999996 1.0000\n N N3 1.0 0.874925 0.4134589999999996 0.8749249999999996 1.0000\n O O1 1.0 0.5767410000000001 0.15500599999999992 0.15500599999999992 1.0000\n O O2 1.0 0.1550060000000001 0.15500600000000012 0.576741 1.0000\n O O3 1.0 0.6080059999999999 0.861042 0.8610419999999996 1.0000\n O O4 1.0 0.8610420000000001 0.861042 0.6080059999999997 1.0000\n O O5 1.0 0.8610419999999998 0.6080059999999999 0.8610419999999996 1.0000\n O O6 1.0 0.155006 0.576741 0.15500599999999992 1.0000\n Mo Mo1 1.0 0.24391383199999997 0.6793162959999998 0.40265813599999983 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8cf61c89-617f-4577-8c45-c5f9f413c2ca", "mp_id": "mp-560603", "action_prompt": "Insert a Mn atom in the line between atoms at indices 19 and 9, and the inserted atom must be 1.23 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Mg2Si10O24\n_chemical_formula_sum \"Na4 Mg2 Si10 O24\"\n_cell_length_a 8.737959\n_cell_length_b 5.33376\n_cell_length_c 9.34515631\n_cell_angle_alpha 75.45457203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.542906 0.0 0.75 1.0000\n Na Na2 1.0 0.45709399999999983 0.0 0.25 1.0000\n Na Na3 1.0 0.948544 0.49999999999999994 0.75 1.0000\n Na Na4 1.0 0.051456 0.49999999999999994 0.25 1.0000\n Mg Mg1 1.0 0.346105 0.49999999999999994 0.75 1.0000\n Mg Mg2 1.0 0.653895 0.49999999999999994 0.25 1.0000\n Si Si1 1.0 0.665649 0.30198600000000003 0.963359 1.0000\n Si Si2 1.0 0.151351 0.180595 0.04445 1.0000\n Si Si3 1.0 0.151351 0.8194050000000003 0.45554999999999995 1.0000\n Si Si4 1.0 0.334351 0.301986 0.463359 1.0000\n Si Si5 1.0 0.848649 0.8194050000000003 0.95555 1.0000\n Si Si6 1.0 0.334351 0.6980140000000001 0.036641 1.0000\n Si Si7 1.0 0.848649 0.180595 0.54445 1.0000\n Si Si8 1.0 0.15211399999999997 0.0 0.75 1.0000\n Si Si9 1.0 0.665649 0.6980140000000001 0.536641 1.0000\n Si Si10 1.0 0.847886 0.0 0.25 1.0000\n O O1 1.0 0.246348 0.585792 0.408575 1.0000\n O O2 1.0 0.504131 0.3085550000000001 0.401569 1.0000\n O O3 1.0 0.753652 0.4142079999999999 0.591425 1.0000\n O O4 1.0 0.504131 0.691445 0.098431 1.0000\n O O5 1.0 0.766251 0.899256 0.612111 1.0000\n O O6 1.0 0.3063359999999999 0.200359 0.64425 1.0000\n O O7 1.0 0.15602 0.7610450000000001 0.638064 1.0000\n O O8 1.0 0.6936639999999997 0.799641 0.35575 1.0000\n O O9 1.0 0.6936639999999997 0.200359 0.14425 1.0000\n O O10 1.0 0.753652 0.5857920000000001 0.908575 1.0000\n O O11 1.0 0.23374899999999998 0.899256 0.11211100000000002 1.0000\n O O12 1.0 0.246348 0.414208 0.091425 1.0000\n O O13 1.0 0.3063359999999999 0.7996409999999999 0.85575 1.0000\n O O14 1.0 0.495869 0.30855499999999997 0.9015690000000001 1.0000\n O O15 1.0 0.8439799999999996 0.238955 0.361936 1.0000\n O O16 1.0 0.23374899999999998 0.10074400000000003 0.387889 1.0000\n O O17 1.0 0.985584 0.817641 0.375633 1.0000\n O O18 1.0 0.985584 0.18235900000000002 0.12436699999999999 1.0000\n O O19 1.0 0.014415999999999998 0.817641 0.875633 1.0000\n O O20 1.0 0.495869 0.691445 0.598431 1.0000\n O O21 1.0 0.014415999999999998 0.18235900000000005 0.624367 1.0000\n O O22 1.0 0.15602 0.238955 0.861936 1.0000\n O O23 1.0 0.766251 0.10074400000000003 0.8878890000000002 1.0000\n O O24 1.0 0.8439799999999996 0.7610450000000001 0.138064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Mg2Si10O24Mn\n_chemical_formula_sum \"Na4 Mg2 Si10 O24 Mn1\"\n_cell_length_a 8.737959\n_cell_length_b 5.33376\n_cell_length_c 9.34515631\n_cell_angle_alpha 75.45457203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.542906 0.0 0.75 1.0000\n Na Na2 1.0 0.45709399999999983 0.0 0.25 1.0000\n Na Na3 1.0 0.948544 0.49999999999999994 0.75 1.0000\n Na Na4 1.0 0.051456 0.49999999999999994 0.25 1.0000\n Mg Mg1 1.0 0.346105 0.49999999999999994 0.75 1.0000\n Mg Mg2 1.0 0.653895 0.49999999999999994 0.25 1.0000\n Si Si1 1.0 0.665649 0.30198600000000003 0.963359 1.0000\n Si Si2 1.0 0.151351 0.180595 0.04445 1.0000\n Si Si3 1.0 0.151351 0.8194050000000003 0.45554999999999995 1.0000\n Si Si4 1.0 0.334351 0.301986 0.463359 1.0000\n Si Si5 1.0 0.848649 0.8194050000000003 0.95555 1.0000\n Si Si6 1.0 0.334351 0.6980140000000001 0.036641 1.0000\n Si Si7 1.0 0.848649 0.180595 0.54445 1.0000\n Si Si8 1.0 0.15211399999999997 0.0 0.75 1.0000\n Si Si9 1.0 0.665649 0.6980140000000001 0.536641 1.0000\n Si Si10 1.0 0.847886 0.0 0.25 1.0000\n O O1 1.0 0.246348 0.585792 0.408575 1.0000\n O O2 1.0 0.504131 0.3085550000000001 0.401569 1.0000\n O O3 1.0 0.753652 0.4142079999999999 0.591425 1.0000\n O O4 1.0 0.504131 0.691445 0.098431 1.0000\n O O5 1.0 0.766251 0.899256 0.612111 1.0000\n O O6 1.0 0.3063359999999999 0.200359 0.64425 1.0000\n O O7 1.0 0.15602 0.7610450000000001 0.638064 1.0000\n O O8 1.0 0.6936639999999997 0.799641 0.35575 1.0000\n O O9 1.0 0.6936639999999997 0.200359 0.14425 1.0000\n O O10 1.0 0.753652 0.5857920000000001 0.908575 1.0000\n O O11 1.0 0.23374899999999998 0.899256 0.11211100000000002 1.0000\n O O12 1.0 0.246348 0.414208 0.091425 1.0000\n O O13 1.0 0.3063359999999999 0.7996409999999999 0.85575 1.0000\n O O14 1.0 0.495869 0.30855499999999997 0.9015690000000001 1.0000\n O O15 1.0 0.8439799999999996 0.238955 0.361936 1.0000\n O O16 1.0 0.23374899999999998 0.10074400000000003 0.387889 1.0000\n O O17 1.0 0.985584 0.817641 0.375633 1.0000\n O O18 1.0 0.985584 0.18235900000000002 0.12436699999999999 1.0000\n O O19 1.0 0.014415999999999998 0.817641 0.875633 1.0000\n O O20 1.0 0.495869 0.691445 0.598431 1.0000\n O O21 1.0 0.014415999999999998 0.18235900000000005 0.624367 1.0000\n O O22 1.0 0.15602 0.238955 0.861936 1.0000\n O O23 1.0 0.766251 0.10074400000000003 0.8878890000000002 1.0000\n O O24 1.0 0.8439799999999996 0.7610450000000001 0.138064 1.0000\n Mn Mn1 1.0 0.44963161999999995 0.566428661 0.21557288800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "205ec254-dcb2-4284-bc78-befe2e137235", "mp_id": "mp-767219", "action_prompt": "Insert a In atom in the line between atoms at indices 43 and 56, and the inserted atom must be 2.11 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti8Mn2Co8O36\n_chemical_formula_sum \"Li8 Ti8 Mn2 Co8 O36\"\n_cell_length_a 2.88784\n_cell_length_b 9.009081\n_cell_length_c 24.670932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.178194 0.9940549999999998 1.0000\n Li Li2 1.0 0.0 0.203466 0.197863 1.0000\n Li Li3 1.0 0.0 0.29653400000000013 0.6978629999999999 1.0000\n Li Li4 1.0 0.0 0.321806 0.49405499999999997 1.0000\n Li Li5 1.0 0.0 0.6781940000000001 0.505945 1.0000\n Li Li6 1.0 0.0 0.703466 0.302137 1.0000\n Li Li7 1.0 0.0 0.7965340000000002 0.802137 1.0000\n Li Li8 1.0 0.0 0.821806 0.005944999999999997 1.0000\n Ti Ti1 1.0 0.0 0.017861 0.10297099999999997 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.152651 0.8063679999999998 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.347349 0.306368 1.0000\n Ti Ti4 1.0 0.0 0.48213900000000004 0.602971 1.0000\n Ti Ti5 1.0 0.0 0.517861 0.3970289999999999 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.652651 0.693632 1.0000\n Ti Ti7 1.0 0.4999999999999999 0.8473490000000004 0.19363199999999997 1.0000\n Ti Ti8 1.0 0.0 0.982139 0.8970289999999997 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.010303000000000003 0.31453099999999995 1.0000\n Co Co2 1.0 0.4999999999999999 0.135814 0.585116 1.0000\n Co Co3 1.0 0.4999999999999999 0.3641860000000002 0.085116 1.0000\n Co Co4 1.0 0.0 0.489697 0.8145309999999998 1.0000\n Co Co5 1.0 0.0 0.510303 0.185469 1.0000\n Co Co6 1.0 0.4999999999999999 0.635814 0.9148839999999997 1.0000\n Co Co7 1.0 0.4999999999999999 0.8641860000000002 0.41488399999999986 1.0000\n Co Co8 1.0 0.0 0.989697 0.685469 1.0000\n O O1 1.0 0.0 0.002013 0.422172 1.0000\n O O2 1.0 0.0 0.9979870000000002 0.577828 1.0000\n O O3 1.0 0.4999999999999999 0.037514 0.9436849999999997 1.0000\n O O4 1.0 0.4999999999999999 0.056301 0.161443 1.0000\n O O5 1.0 0.4999999999999999 0.11191800000000003 0.660498 1.0000\n O O6 1.0 0.0 0.11732100000000001 0.7553149999999997 1.0000\n O O7 1.0 0.4999999999999999 0.145449 0.505781 1.0000\n O O8 1.0 0.4999999999999999 0.134341 0.29121199999999997 1.0000\n O O9 1.0 0.0 0.17805200000000002 0.858758 1.0000\n O O10 1.0 0.0 0.222333 0.08533399999999998 1.0000\n O O11 1.0 0.0 0.277667 0.585334 1.0000\n O O12 1.0 0.0 0.321948 0.3587579999999999 1.0000\n O O13 1.0 0.4999999999999999 0.365659 0.791212 1.0000\n O O14 1.0 0.4999999999999999 0.35455100000000006 0.005780999999999998 1.0000\n O O15 1.0 0.0 0.382679 0.255315 1.0000\n O O16 1.0 0.4999999999999999 0.3880820000000001 0.160498 1.0000\n O O17 1.0 0.4999999999999999 0.443699 0.6614429999999999 1.0000\n O O18 1.0 0.4999999999999999 0.462486 0.44368499999999983 1.0000\n O O19 1.0 0.0 0.502013 0.07782799999999998 1.0000\n O O20 1.0 0.0 0.49798700000000007 0.9221719999999999 1.0000\n O O21 1.0 0.4999999999999999 0.537514 0.556315 1.0000\n O O22 1.0 0.4999999999999999 0.556301 0.33855699999999994 1.0000\n O O23 1.0 0.4999999999999999 0.6119180000000002 0.8395019999999999 1.0000\n O O24 1.0 0.0 0.617321 0.744685 1.0000\n O O25 1.0 0.4999999999999999 0.6454490000000003 0.9942189999999997 1.0000\n O O26 1.0 0.4999999999999999 0.6343410000000004 0.20878799999999997 1.0000\n O O27 1.0 0.0 0.678052 0.641242 1.0000\n O O28 1.0 0.0 0.7223330000000003 0.4146659999999999 1.0000\n O O29 1.0 0.0 0.777667 0.9146659999999998 1.0000\n O O30 1.0 0.0 0.8219480000000003 0.141242 1.0000\n O O31 1.0 0.4999999999999999 0.865659 0.7087879999999999 1.0000\n O O32 1.0 0.4999999999999999 0.854551 0.4942189999999999 1.0000\n O O33 1.0 0.0 0.8826790000000003 0.244685 1.0000\n O O34 1.0 0.4999999999999999 0.8880820000000001 0.339502 1.0000\n O O35 1.0 0.4999999999999999 0.943699 0.838557 1.0000\n O O36 1.0 0.4999999999999999 0.962486 0.05631499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti8Mn2Co8O36In\n_chemical_formula_sum \"Li8 Ti8 Mn2 Co8 O36 In1\"\n_cell_length_a 2.88784\n_cell_length_b 9.009081\n_cell_length_c 24.670932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.178194 0.9940549999999998 1.0000\n Li Li2 1.0 0.0 0.203466 0.197863 1.0000\n Li Li3 1.0 0.0 0.29653400000000013 0.6978629999999999 1.0000\n Li Li4 1.0 0.0 0.321806 0.49405499999999997 1.0000\n Li Li5 1.0 0.0 0.6781940000000001 0.505945 1.0000\n Li Li6 1.0 0.0 0.703466 0.302137 1.0000\n Li Li7 1.0 0.0 0.7965340000000002 0.802137 1.0000\n Li Li8 1.0 0.0 0.821806 0.005944999999999997 1.0000\n Ti Ti1 1.0 0.0 0.017861 0.10297099999999997 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.152651 0.8063679999999998 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.347349 0.306368 1.0000\n Ti Ti4 1.0 0.0 0.48213900000000004 0.602971 1.0000\n Ti Ti5 1.0 0.0 0.517861 0.3970289999999999 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.652651 0.693632 1.0000\n Ti Ti7 1.0 0.4999999999999999 0.8473490000000004 0.19363199999999997 1.0000\n Ti Ti8 1.0 0.0 0.982139 0.8970289999999997 1.0000\n Mn Mn1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.010303000000000003 0.31453099999999995 1.0000\n Co Co2 1.0 0.4999999999999999 0.135814 0.585116 1.0000\n Co Co3 1.0 0.4999999999999999 0.3641860000000002 0.085116 1.0000\n Co Co4 1.0 0.0 0.489697 0.8145309999999998 1.0000\n Co Co5 1.0 0.0 0.510303 0.185469 1.0000\n Co Co6 1.0 0.4999999999999999 0.635814 0.9148839999999997 1.0000\n Co Co7 1.0 0.4999999999999999 0.8641860000000002 0.41488399999999986 1.0000\n Co Co8 1.0 0.0 0.989697 0.685469 1.0000\n O O1 1.0 0.0 0.002013 0.422172 1.0000\n O O2 1.0 0.0 0.9979870000000002 0.577828 1.0000\n O O3 1.0 0.4999999999999999 0.037514 0.9436849999999997 1.0000\n O O4 1.0 0.4999999999999999 0.056301 0.161443 1.0000\n O O5 1.0 0.4999999999999999 0.11191800000000003 0.660498 1.0000\n O O6 1.0 0.0 0.11732100000000001 0.7553149999999997 1.0000\n O O7 1.0 0.4999999999999999 0.145449 0.505781 1.0000\n O O8 1.0 0.4999999999999999 0.134341 0.29121199999999997 1.0000\n O O9 1.0 0.0 0.17805200000000002 0.858758 1.0000\n O O10 1.0 0.0 0.222333 0.08533399999999998 1.0000\n O O11 1.0 0.0 0.277667 0.585334 1.0000\n O O12 1.0 0.0 0.321948 0.3587579999999999 1.0000\n O O13 1.0 0.4999999999999999 0.365659 0.791212 1.0000\n O O14 1.0 0.4999999999999999 0.35455100000000006 0.005780999999999998 1.0000\n O O15 1.0 0.0 0.382679 0.255315 1.0000\n O O16 1.0 0.4999999999999999 0.3880820000000001 0.160498 1.0000\n O O17 1.0 0.4999999999999999 0.443699 0.6614429999999999 1.0000\n O O18 1.0 0.4999999999999999 0.462486 0.44368499999999983 1.0000\n O O19 1.0 0.0 0.502013 0.07782799999999998 1.0000\n O O20 1.0 0.0 0.49798700000000007 0.9221719999999999 1.0000\n O O21 1.0 0.4999999999999999 0.537514 0.556315 1.0000\n O O22 1.0 0.4999999999999999 0.556301 0.33855699999999994 1.0000\n O O23 1.0 0.4999999999999999 0.6119180000000002 0.8395019999999999 1.0000\n O O24 1.0 0.0 0.617321 0.744685 1.0000\n O O25 1.0 0.4999999999999999 0.6454490000000003 0.9942189999999997 1.0000\n O O26 1.0 0.4999999999999999 0.6343410000000004 0.20878799999999997 1.0000\n O O27 1.0 0.0 0.678052 0.641242 1.0000\n O O28 1.0 0.0 0.7223330000000003 0.4146659999999999 1.0000\n O O29 1.0 0.0 0.777667 0.9146659999999998 1.0000\n O O30 1.0 0.0 0.8219480000000003 0.141242 1.0000\n O O31 1.0 0.4999999999999999 0.865659 0.7087879999999999 1.0000\n O O32 1.0 0.4999999999999999 0.854551 0.4942189999999999 1.0000\n O O33 1.0 0.0 0.8826790000000003 0.244685 1.0000\n O O34 1.0 0.4999999999999999 0.8880820000000001 0.339502 1.0000\n O O35 1.0 0.4999999999999999 0.943699 0.838557 1.0000\n O O36 1.0 0.4999999999999999 0.962486 0.05631499999999998 1.0000\n In In1 1.0 0.4999999999999999 0.576180786 0.5184440459999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af24dad6-0e3c-41c4-8a6d-b9a7de335136", "mp_id": "mp-1112589", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 9, and the inserted atom must be 2.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2HgPdF6\n_chemical_formula_sum \"Cs2 Hg1 Pd1 F6\"\n_cell_length_a 6.45417937\n_cell_length_b 6.454179370000001\n_cell_length_c 6.454179369999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.757413 0.242587 0.242587 1.0000\n F F2 1.0 0.24258699999999994 0.24258699999999997 0.757413 1.0000\n F F3 1.0 0.24258700000000008 0.7574130000000001 0.757413 1.0000\n F F4 1.0 0.24258699999999994 0.7574130000000001 0.242587 1.0000\n F F5 1.0 0.7574130000000002 0.24258699999999997 0.757413 1.0000\n F F6 1.0 0.757413 0.7574130000000001 0.242587 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2HgPdF6La\n_chemical_formula_sum \"Cs2 Hg1 Pd1 F6 La1\"\n_cell_length_a 6.45417937\n_cell_length_b 6.454179370000001\n_cell_length_c 6.454179369999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.757413 0.242587 0.242587 1.0000\n F F2 1.0 0.24258699999999994 0.24258699999999997 0.757413 1.0000\n F F3 1.0 0.24258700000000008 0.7574130000000001 0.757413 1.0000\n F F4 1.0 0.24258699999999994 0.7574130000000001 0.242587 1.0000\n F F5 1.0 0.7574130000000002 0.24258699999999997 0.757413 1.0000\n F F6 1.0 0.757413 0.7574130000000001 0.242587 1.0000\n La La1 1.0 0.6214989360000001 0.7574130000000002 0.378501064 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61b2a5b0-95df-4e99-8613-7c376d0a5ac7", "mp_id": "mp-1204890", "action_prompt": "Insert a Db atom in the line between atoms at indices 33 and 46, and the inserted atom must be 3.77 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4N8O36\n_chemical_formula_sum \"Zr4 N8 O36\"\n_cell_length_a 8.21936925\n_cell_length_b 9.38387715\n_cell_length_c 10.37714086\n_cell_angle_alpha 98.65103149\n_cell_angle_beta 103.14163553\n_cell_angle_gamma 85.06322259999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.989742 0.10011 0.14053200000000002 1.0000\n Zr Zr2 1.0 0.010257999999999975 0.8998900000000001 0.859468 1.0000\n Zr Zr3 1.0 0.401017 0.8683590000000001 0.410208 1.0000\n Zr Zr4 1.0 0.598983 0.131641 0.589792 1.0000\n N N1 1.0 0.6546579999999996 0.14024 0.117804 1.0000\n N N2 1.0 0.345342 0.85976 0.8821960000000001 1.0000\n N N3 1.0 0.05083 0.359815 0.29306 1.0000\n N N4 1.0 0.9491699999999998 0.640185 0.70694 1.0000\n N N5 1.0 0.41412 0.656515 0.193376 1.0000\n N N6 1.0 0.58588 0.343485 0.806624 1.0000\n N N7 1.0 0.39891499999999996 0.670305 0.572581 1.0000\n N N8 1.0 0.601085 0.32969500000000007 0.42741900000000005 1.0000\n O O1 1.0 0.16978700000000002 0.24592600000000003 0.8662300000000002 1.0000\n O O2 1.0 0.830213 0.754074 0.13377 1.0000\n O O3 1.0 0.19277200000000005 0.203205 0.6630300000000001 1.0000\n O O4 1.0 0.8072279999999996 0.796795 0.33697 1.0000\n O O5 1.0 0.051321000000000006 0.103884 0.959977 1.0000\n O O6 1.0 0.9486789999999995 0.8961160000000001 0.040023 1.0000\n O O7 1.0 0.13667999999999994 0.961751 0.30239200000000005 1.0000\n O O8 1.0 0.86332 0.03824900000000001 0.697608 1.0000\n O O9 1.0 0.253547 0.011444000000000008 0.247874 1.0000\n O O10 1.0 0.7464529999999997 0.988556 0.752126 1.0000\n O O11 1.0 0.374385 0.040544 0.548785 1.0000\n O O12 1.0 0.6256150000000001 0.959456 0.451215 1.0000\n O O13 1.0 0.745436 0.05888000000000001 0.19941000000000003 1.0000\n O O14 1.0 0.254564 0.9411200000000001 0.80059 1.0000\n O O15 1.0 0.743115 0.203474 0.05362499999999999 1.0000\n O O16 1.0 0.25688500000000003 0.796526 0.9463750000000001 1.0000\n O O17 1.0 0.503759 0.157203 0.100299 1.0000\n O O18 1.0 0.49624099999999993 0.842797 0.899701 1.0000\n O O19 1.0 0.996196 0.25036700000000006 0.333153 1.0000\n O O20 1.0 0.0038039999999999992 0.749633 0.666847 1.0000\n O O21 1.0 0.093651 0.32595 0.178461 1.0000\n O O22 1.0 0.906349 0.67405 0.8215390000000001 1.0000\n O O23 1.0 0.057229000000000016 0.4793549999999999 0.35586300000000004 1.0000\n O O24 1.0 0.9427709999999999 0.520645 0.644137 1.0000\n O O25 1.0 0.291466 0.674791 0.25508400000000003 1.0000\n O O26 1.0 0.708534 0.325209 0.744916 1.0000\n O O27 1.0 0.5182589999999997 0.7629 0.23505500000000001 1.0000\n O O28 1.0 0.481741 0.23710000000000003 0.764945 1.0000\n O O29 1.0 0.432376 0.5573250000000001 0.10964700000000001 1.0000\n O O30 1.0 0.567624 0.442675 0.890353 1.0000\n O O31 1.0 0.265857 0.743927 0.521511 1.0000\n O O32 1.0 0.734143 0.256073 0.478489 1.0000\n O O33 1.0 0.53401 0.703293 0.537341 1.0000\n O O34 1.0 0.46598999999999996 0.296707 0.462659 1.0000\n O O35 1.0 0.40132799999999996 0.581282 0.64602 1.0000\n O O36 1.0 0.598672 0.41871800000000003 0.3539800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4N8O36Db\n_chemical_formula_sum \"Zr4 N8 O36 Db1\"\n_cell_length_a 8.21936925\n_cell_length_b 9.38387715\n_cell_length_c 10.37714086\n_cell_angle_alpha 98.65103149\n_cell_angle_beta 103.14163553\n_cell_angle_gamma 85.06322259999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.989742 0.10011 0.14053200000000002 1.0000\n Zr Zr2 1.0 0.010257999999999975 0.8998900000000001 0.859468 1.0000\n Zr Zr3 1.0 0.401017 0.8683590000000001 0.410208 1.0000\n Zr Zr4 1.0 0.598983 0.131641 0.589792 1.0000\n N N1 1.0 0.6546579999999996 0.14024 0.117804 1.0000\n N N2 1.0 0.345342 0.85976 0.8821960000000001 1.0000\n N N3 1.0 0.05083 0.359815 0.29306 1.0000\n N N4 1.0 0.9491699999999998 0.640185 0.70694 1.0000\n N N5 1.0 0.41412 0.656515 0.193376 1.0000\n N N6 1.0 0.58588 0.343485 0.806624 1.0000\n N N7 1.0 0.39891499999999996 0.670305 0.572581 1.0000\n N N8 1.0 0.601085 0.32969500000000007 0.42741900000000005 1.0000\n O O1 1.0 0.16978700000000002 0.24592600000000003 0.8662300000000002 1.0000\n O O2 1.0 0.830213 0.754074 0.13377 1.0000\n O O3 1.0 0.19277200000000005 0.203205 0.6630300000000001 1.0000\n O O4 1.0 0.8072279999999996 0.796795 0.33697 1.0000\n O O5 1.0 0.051321000000000006 0.103884 0.959977 1.0000\n O O6 1.0 0.9486789999999995 0.8961160000000001 0.040023 1.0000\n O O7 1.0 0.13667999999999994 0.961751 0.30239200000000005 1.0000\n O O8 1.0 0.86332 0.03824900000000001 0.697608 1.0000\n O O9 1.0 0.253547 0.011444000000000008 0.247874 1.0000\n O O10 1.0 0.7464529999999997 0.988556 0.752126 1.0000\n O O11 1.0 0.374385 0.040544 0.548785 1.0000\n O O12 1.0 0.6256150000000001 0.959456 0.451215 1.0000\n O O13 1.0 0.745436 0.05888000000000001 0.19941000000000003 1.0000\n O O14 1.0 0.254564 0.9411200000000001 0.80059 1.0000\n O O15 1.0 0.743115 0.203474 0.05362499999999999 1.0000\n O O16 1.0 0.25688500000000003 0.796526 0.9463750000000001 1.0000\n O O17 1.0 0.503759 0.157203 0.100299 1.0000\n O O18 1.0 0.49624099999999993 0.842797 0.899701 1.0000\n O O19 1.0 0.996196 0.25036700000000006 0.333153 1.0000\n O O20 1.0 0.0038039999999999992 0.749633 0.666847 1.0000\n O O21 1.0 0.093651 0.32595 0.178461 1.0000\n O O22 1.0 0.906349 0.67405 0.8215390000000001 1.0000\n O O23 1.0 0.057229000000000016 0.4793549999999999 0.35586300000000004 1.0000\n O O24 1.0 0.9427709999999999 0.520645 0.644137 1.0000\n O O25 1.0 0.291466 0.674791 0.25508400000000003 1.0000\n O O26 1.0 0.708534 0.325209 0.744916 1.0000\n O O27 1.0 0.5182589999999997 0.7629 0.23505500000000001 1.0000\n O O28 1.0 0.481741 0.23710000000000003 0.764945 1.0000\n O O29 1.0 0.432376 0.5573250000000001 0.10964700000000001 1.0000\n O O30 1.0 0.567624 0.442675 0.890353 1.0000\n O O31 1.0 0.265857 0.743927 0.521511 1.0000\n O O32 1.0 0.734143 0.256073 0.478489 1.0000\n O O33 1.0 0.53401 0.703293 0.537341 1.0000\n O O34 1.0 0.46598999999999996 0.296707 0.462659 1.0000\n O O35 1.0 0.40132799999999996 0.581282 0.64602 1.0000\n O O36 1.0 0.598672 0.41871800000000003 0.3539800000000001 1.0000\n Db Db1 1.0 0.45789035199999994 0.591672016 0.665678128 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2fb25f4-cc63-4ecb-b738-0d6267f0c6f6", "mp_id": "mp-1111032", "action_prompt": "Insert a Na atom in the line between atoms at indices 7 and 9, and the inserted atom must be 3.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2HgIrF6\n_chemical_formula_sum \"Rb2 Hg1 Ir1 F6\"\n_cell_length_a 6.86860193\n_cell_length_b 6.8686019300000005\n_cell_length_c 6.86860193\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999997 0.75 0.75 1.0000\n Rb Rb2 1.0 0.24999999999999994 0.24999999999999997 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7966789999999997 0.203321 0.203321 1.0000\n F F2 1.0 0.20332099999999972 0.20332100000000006 0.796679 1.0000\n F F3 1.0 0.20332099999999992 0.7966790000000001 0.796679 1.0000\n F F4 1.0 0.20332099999999992 0.7966790000000001 0.203321 1.0000\n F F5 1.0 0.7966789999999996 0.20332100000000006 0.796679 1.0000\n F F6 1.0 0.7966789999999999 0.7966790000000001 0.203321 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2HgIrF6Na\n_chemical_formula_sum \"Rb2 Hg1 Ir1 F6 Na1\"\n_cell_length_a 6.86860193\n_cell_length_b 6.8686019300000005\n_cell_length_c 6.86860193\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7499999999999997 0.75 0.75 1.0000\n Rb Rb2 1.0 0.24999999999999994 0.24999999999999997 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7966789999999997 0.203321 0.203321 1.0000\n F F2 1.0 0.20332099999999972 0.20332100000000006 0.796679 1.0000\n F F3 1.0 0.20332099999999992 0.7966790000000001 0.796679 1.0000\n F F4 1.0 0.20332099999999992 0.7966790000000001 0.203321 1.0000\n F F5 1.0 0.7966789999999996 0.20332100000000006 0.796679 1.0000\n F F6 1.0 0.7966789999999999 0.7966790000000001 0.203321 1.0000\n Na Na1 1.0 0.6714804619999998 0.7966790000000001 0.203321 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24be9a03-30ee-41e5-8e66-1290ba34def5", "mp_id": "mp-1028424", "action_prompt": "Insert a Fr atom in the line between atoms at indices 8 and 2, and the inserted atom must be 2.02 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14Co\n_chemical_formula_sum \"Cs1 Mg14 Co1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14CoFr\n_chemical_formula_sum \"Cs1 Mg14 Co1 Fr1\"\n_cell_length_a 6.55760238\n_cell_length_b 6.33488309\n_cell_length_c 10.66318141\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.88271971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.09370369000000017 0.7968513400000002 0.125 1.0000\n Mg Mg1 1.0 0.16427057 0.33213478 0.625 1.0000\n Mg Mg2 1.0 0.17871417999999997 0.8393565900000001 0.625 1.0000\n Mg Mg3 1.0 0.60083476 0.30221218 0.125 1.0000\n Mg Mg4 1.0 0.66519665 0.3254588 0.625 1.0000\n Mg Mg5 1.0 0.60083476 0.79862158 0.125 1.0000\n Mg Mg6 1.0 0.66519665 0.8397368500000001 0.625 1.0000\n Mg Mg7 1.0 0.34963983 0.18481832 0.38087204 1.0000\n Mg Mg8 1.0 0.34963983 0.18481832 0.86912796 1.0000\n Mg Mg9 1.0 0.34963983 0.66482251 0.38087204 1.0000\n Mg Mg10 1.0 0.34963983 0.66482251 0.86912796 1.0000\n Mg Mg11 1.0 0.86774784 0.18387442000000004 0.34366399 1.0000\n Mg Mg12 1.0 0.86774784 0.18387442000000004 0.90633601 1.0000\n Mg Mg13 1.0 0.83046858 0.66523479 0.4062017700000001 1.0000\n Mg Mg14 1.0 0.83046858 0.66523479 0.84379823 1.0000\n Co Co1 1.0 0.23625657 0.36812779 0.125 1.0000\n Fr Fr1 1.0 0.28622641384999997 0.42765201817000004 0.7785564868400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c6ecd83-3514-4df5-9329-629707cdcbb0", "mp_id": "mp-2218964", "action_prompt": "Insert a Ra atom in the line between atoms at indices 9 and 10, and the inserted atom must be 1.15 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn3TeO8\n_chemical_formula_sum \"Mg1 Mn3 Te1 O8\"\n_cell_length_a 6.20133901\n_cell_length_b 6.36047727\n_cell_length_c 6.2012102\n_cell_angle_alpha 59.88171875999999\n_cell_angle_beta 58.58960310999999\n_cell_angle_gamma 59.88253086999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 3.5805912975725434e-17 0.5000000000000001 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.4999999999999999 4.035851517768008e-17 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Te Te1 1.0 0.5000000000000001 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.2444219999999999 0.3158840000000001 0.24441999999999994 1.0000\n O O2 1.0 0.268874 0.285846 0.727147 1.0000\n O O3 1.0 0.27780699999999997 0.6928550000000002 0.27771399999999996 1.0000\n O O4 1.0 0.7271929999999998 0.28580000000000005 0.268906 1.0000\n O O5 1.0 0.27280700000000013 0.7142 0.731094 1.0000\n O O6 1.0 0.7221930000000001 0.307145 0.7222859999999999 1.0000\n O O7 1.0 0.7311259999999999 0.7141540000000002 0.272853 1.0000\n O O8 1.0 0.7555780000000001 0.684116 0.75558 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn3TeO8Ra\n_chemical_formula_sum \"Mg1 Mn3 Te1 O8 Ra1\"\n_cell_length_a 6.20133901\n_cell_length_b 6.36047727\n_cell_length_c 6.2012102\n_cell_angle_alpha 59.88171875999999\n_cell_angle_beta 58.58960310999999\n_cell_angle_gamma 59.88253086999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn1 1.0 3.5805912975725434e-17 0.5000000000000001 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.4999999999999999 4.035851517768008e-17 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Te Te1 1.0 0.5000000000000001 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.2444219999999999 0.3158840000000001 0.24441999999999994 1.0000\n O O2 1.0 0.268874 0.285846 0.727147 1.0000\n O O3 1.0 0.27780699999999997 0.6928550000000002 0.27771399999999996 1.0000\n O O4 1.0 0.7271929999999998 0.28580000000000005 0.268906 1.0000\n O O5 1.0 0.27280700000000013 0.7142 0.731094 1.0000\n O O6 1.0 0.7221930000000001 0.307145 0.7222859999999999 1.0000\n O O7 1.0 0.7311259999999999 0.7141540000000002 0.272853 1.0000\n O O8 1.0 0.7555780000000001 0.684116 0.75558 1.0000\n Ra Ra1 1.0 0.4651442079999999 0.53998046 0.727324176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c82c892-cf3e-4591-8626-c88871d8303f", "mp_id": "mp-1173973", "action_prompt": "Insert a Nb atom in the line between atoms at indices 9 and 13, and the inserted atom must be 0.30 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Mn2CoO8\n_chemical_formula_sum \"Li5 Mn2 Co1 O8\"\n_cell_length_a 5.13395128\n_cell_length_b 5.8712364699999995\n_cell_length_c 5.87250821\n_cell_angle_alpha 58.22240621999999\n_cell_angle_beta 71.15339071\n_cell_angle_gamma 71.1431964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000010000000001 0.24999799999999994 0.250002 1.0000\n Li Li2 1.0 0.004530000000000015 0.498749 0.998744 1.0000\n Li Li3 1.0 0.9954700000000002 0.0012470000000000452 0.5012599999999999 1.0000\n Li Li4 1.0 0.49999999999999983 0.7499980000000002 0.750003 1.0000\n Li Li5 1.0 0.49999999999999983 0.24999899999999997 0.750002 1.0000\n Mn Mn1 1.0 0.9999980000000003 0.0006500000000001281 0.9994259999999998 1.0000\n Mn Mn2 1.0 2.000000000017622e-06 0.4993520000000001 0.500573 1.0000\n Co Co1 1.0 0.5000000000000003 0.7500000000000001 0.2500009999999999 1.0000\n O O1 1.0 0.7819370000000002 0.3671 0.866875 1.0000\n O O2 1.0 0.24515599999999996 0.6177230000000001 0.592698 1.0000\n O O3 1.0 0.245105 0.09281700000000002 0.117674 1.0000\n O O4 1.0 0.7740969999999999 0.8692900000000001 0.36916599999999994 1.0000\n O O5 1.0 0.21806300000000012 0.13290400000000005 0.6331189999999999 1.0000\n O O6 1.0 0.754894 0.407183 0.382326 1.0000\n O O7 1.0 0.7548430000000002 0.882277 0.9073019999999999 1.0000\n O O8 1.0 0.225904 0.630714 0.130829 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Mn2CoO8Nb\n_chemical_formula_sum \"Li5 Mn2 Co1 O8 Nb1\"\n_cell_length_a 5.13395128\n_cell_length_b 5.8712364699999995\n_cell_length_c 5.87250821\n_cell_angle_alpha 58.22240621999999\n_cell_angle_beta 71.15339071\n_cell_angle_gamma 71.1431964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.5000010000000001 0.24999799999999994 0.250002 1.0000\n Li Li2 1.0 0.004530000000000015 0.498749 0.998744 1.0000\n Li Li3 1.0 0.9954700000000002 0.0012470000000000452 0.5012599999999999 1.0000\n Li Li4 1.0 0.49999999999999983 0.7499980000000002 0.750003 1.0000\n Li Li5 1.0 0.49999999999999983 0.24999899999999997 0.750002 1.0000\n Mn Mn1 1.0 0.9999980000000003 0.0006500000000001281 0.9994259999999998 1.0000\n Mn Mn2 1.0 2.000000000017622e-06 0.4993520000000001 0.500573 1.0000\n Co Co1 1.0 0.5000000000000003 0.7500000000000001 0.2500009999999999 1.0000\n O O1 1.0 0.7819370000000002 0.3671 0.866875 1.0000\n O O2 1.0 0.24515599999999996 0.6177230000000001 0.592698 1.0000\n O O3 1.0 0.245105 0.09281700000000002 0.117674 1.0000\n O O4 1.0 0.7740969999999999 0.8692900000000001 0.36916599999999994 1.0000\n O O5 1.0 0.21806300000000012 0.13290400000000005 0.6331189999999999 1.0000\n O O6 1.0 0.754894 0.407183 0.382326 1.0000\n O O7 1.0 0.7548430000000002 0.882277 0.9073019999999999 1.0000\n O O8 1.0 0.225904 0.630714 0.130829 1.0000\n Nb Nb1 1.0 0.30173691799999997 0.5943530600000001 0.569346708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26555d08-e839-4e8f-8014-c457bc5f15d2", "mp_id": "mp-850998", "action_prompt": "Insert a Mt atom in the line between atoms at indices 0 and 14, and the inserted atom must be 8.07 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn6B6O18\n_chemical_formula_sum \"Li4 Mn6 B6 O18\"\n_cell_length_a 5.299488\n_cell_length_b 5.84207002\n_cell_length_c 13.32200713\n_cell_angle_alpha 96.96851358\n_cell_angle_beta 91.03624852000002\n_cell_angle_gamma 113.55685340999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.748308 0.8066399999999999 0.143388 1.0000\n Li Li2 1.0 0.25169199999999997 0.19335999999999995 0.856612 1.0000\n Li Li3 1.0 0.404135 0.166901 0.478881 1.0000\n Li Li4 1.0 0.5958650000000001 0.8330990000000001 0.521119 1.0000\n Mn Mn1 1.0 0.228188 0.780445 0.033711 1.0000\n Mn Mn2 1.0 0.771812 0.219555 0.966289 1.0000\n Mn Mn3 1.0 0.43444799999999995 0.536815 0.292867 1.0000\n Mn Mn4 1.0 0.885126 0.116738 0.362603 1.0000\n Mn Mn5 1.0 0.565552 0.4631850000000001 0.7071330000000001 1.0000\n Mn Mn6 1.0 0.11487400000000013 0.883262 0.637397 1.0000\n B B1 1.0 0.014776000000000039 0.672795 0.413389 1.0000\n B B2 1.0 0.656254 0.668279 0.927106 1.0000\n B B3 1.0 0.34374599999999994 0.331721 0.072894 1.0000\n B B4 1.0 0.9852239999999999 0.327205 0.586611 1.0000\n B B5 1.0 0.674906 0.0033810000000000077 0.747891 1.0000\n B B6 1.0 0.32509400000000005 0.996619 0.252109 1.0000\n O O1 1.0 0.782899 0.729154 0.403435 1.0000\n O O2 1.0 0.8636280000000001 0.587399 0.9455950000000001 1.0000\n O O3 1.0 0.639736 0.854051 0.003119 1.0000\n O O4 1.0 0.21718099999999996 0.7983739999999999 0.491142 1.0000\n O O5 1.0 0.462311 0.557224 0.84882 1.0000\n O O6 1.0 0.05055799999999995 0.496129 0.342064 1.0000\n O O7 1.0 0.13637199999999997 0.412601 0.054405 1.0000\n O O8 1.0 0.949442 0.503871 0.657936 1.0000\n O O9 1.0 0.537689 0.442776 0.15118 1.0000\n O O10 1.0 0.782819 0.201626 0.508858 1.0000\n O O11 1.0 0.3602639999999999 0.14594899999999994 0.996881 1.0000\n O O12 1.0 0.21710099999999996 0.270846 0.596565 1.0000\n O O13 1.0 0.305303 0.167109 0.333181 1.0000\n O O14 1.0 0.8660280000000001 0.08896300000000003 0.8279770000000001 1.0000\n O O15 1.0 0.13397199999999995 0.911037 0.172023 1.0000\n O O16 1.0 0.694697 0.8328910000000002 0.666819 1.0000\n O O17 1.0 0.4582900000000001 0.08342700000000002 0.7413170000000001 1.0000\n O O18 1.0 0.5417099999999999 0.916573 0.258683 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn6B6O18Mt\n_chemical_formula_sum \"Li4 Mn6 B6 O18 Mt1\"\n_cell_length_a 5.299488\n_cell_length_b 5.84207002\n_cell_length_c 13.32200713\n_cell_angle_alpha 96.96851358\n_cell_angle_beta 91.03624852000002\n_cell_angle_gamma 113.55685340999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.748308 0.8066399999999999 0.143388 1.0000\n Li Li2 1.0 0.25169199999999997 0.19335999999999995 0.856612 1.0000\n Li Li3 1.0 0.404135 0.166901 0.478881 1.0000\n Li Li4 1.0 0.5958650000000001 0.8330990000000001 0.521119 1.0000\n Mn Mn1 1.0 0.228188 0.780445 0.033711 1.0000\n Mn Mn2 1.0 0.771812 0.219555 0.966289 1.0000\n Mn Mn3 1.0 0.43444799999999995 0.536815 0.292867 1.0000\n Mn Mn4 1.0 0.885126 0.116738 0.362603 1.0000\n Mn Mn5 1.0 0.565552 0.4631850000000001 0.7071330000000001 1.0000\n Mn Mn6 1.0 0.11487400000000013 0.883262 0.637397 1.0000\n B B1 1.0 0.014776000000000039 0.672795 0.413389 1.0000\n B B2 1.0 0.656254 0.668279 0.927106 1.0000\n B B3 1.0 0.34374599999999994 0.331721 0.072894 1.0000\n B B4 1.0 0.9852239999999999 0.327205 0.586611 1.0000\n B B5 1.0 0.674906 0.0033810000000000077 0.747891 1.0000\n B B6 1.0 0.32509400000000005 0.996619 0.252109 1.0000\n O O1 1.0 0.782899 0.729154 0.403435 1.0000\n O O2 1.0 0.8636280000000001 0.587399 0.9455950000000001 1.0000\n O O3 1.0 0.639736 0.854051 0.003119 1.0000\n O O4 1.0 0.21718099999999996 0.7983739999999999 0.491142 1.0000\n O O5 1.0 0.462311 0.557224 0.84882 1.0000\n O O6 1.0 0.05055799999999995 0.496129 0.342064 1.0000\n O O7 1.0 0.13637199999999997 0.412601 0.054405 1.0000\n O O8 1.0 0.949442 0.503871 0.657936 1.0000\n O O9 1.0 0.537689 0.442776 0.15118 1.0000\n O O10 1.0 0.782819 0.201626 0.508858 1.0000\n O O11 1.0 0.3602639999999999 0.14594899999999994 0.996881 1.0000\n O O12 1.0 0.21710099999999996 0.270846 0.596565 1.0000\n O O13 1.0 0.305303 0.167109 0.333181 1.0000\n O O14 1.0 0.8660280000000001 0.08896300000000003 0.8279770000000001 1.0000\n O O15 1.0 0.13397199999999995 0.911037 0.172023 1.0000\n O O16 1.0 0.694697 0.8328910000000002 0.666819 1.0000\n O O17 1.0 0.4582900000000001 0.08342700000000002 0.7413170000000001 1.0000\n O O18 1.0 0.5417099999999999 0.916573 0.258683 1.0000\n Mt Mt1 1.0 0.687457742 0.14073828900000002 0.6445209869999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d76f21f-3ed8-453a-a00f-ecd1c365ec2a", "mp_id": "mp-1204232", "action_prompt": "Insert a P atom in the line between atoms at indices 25 and 8, and the inserted atom must be 4.71 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na9U3Si4O20F2\n_chemical_formula_sum \"Na9 U3 Si4 O20 F2\"\n_cell_length_a 5.946702\n_cell_length_b 7.4835360500000006\n_cell_length_c 12.04553321\n_cell_angle_alpha 89.95161405\n_cell_angle_beta 84.72313458999999\n_cell_angle_gamma 89.99330843999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Na Na2 1.0 0.285742 0.00013499999999999995 0.280665 1.0000\n Na Na3 1.0 0.7142579999999997 0.999865 0.7193350000000002 1.0000\n Na Na4 1.0 0.500055 0.260734 3.3e-05 1.0000\n Na Na5 1.0 0.4999449999999998 0.739266 0.9999670000000003 1.0000\n Na Na6 1.0 0.999851 0.767465 0.499911 1.0000\n Na Na7 1.0 0.0001489999999999938 0.232535 0.500089 1.0000\n Na Na8 1.0 0.500076 0.231033 0.4999680000000001 1.0000\n Na Na9 1.0 0.499924 0.768967 0.500032 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n U U2 1.0 0.713868 0.500219 0.716951 1.0000\n U U3 1.0 0.286132 0.499781 0.283049 1.0000\n Si Si1 1.0 0.20263200000000006 0.215008 0.764643 1.0000\n Si Si2 1.0 0.797368 0.784992 0.235357 1.0000\n Si Si3 1.0 0.20243799999999998 0.785379 0.7646910000000002 1.0000\n Si Si4 1.0 0.7975620000000001 0.214621 0.23530900000000002 1.0000\n O O1 1.0 0.17164199999999993 0.235887 0.9006380000000003 1.0000\n O O2 1.0 0.8283580000000001 0.764113 0.09936200000000002 1.0000\n O O3 1.0 0.9885970000000001 0.294039 0.703377 1.0000\n O O4 1.0 0.011403 0.705961 0.296623 1.0000\n O O5 1.0 0.448446 0.286957 0.709927 1.0000\n O O6 1.0 0.551554 0.713043 0.290073 1.0000\n O O7 1.0 0.20073799999999997 0.00024199999999999995 0.736767 1.0000\n O O8 1.0 0.799262 0.999758 0.263233 1.0000\n O O9 1.0 0.98836 0.706634 0.703428 1.0000\n O O10 1.0 0.011639999999999994 0.293366 0.296572 1.0000\n O O11 1.0 0.17122999999999997 0.76409 0.900679 1.0000\n O O12 1.0 0.8287700000000001 0.23591 0.09932100000000002 1.0000\n O O13 1.0 0.44829399999999997 0.71351 0.710074 1.0000\n O O14 1.0 0.551706 0.28649 0.289926 1.0000\n O O15 1.0 0.253131 0.999715 0.085201 1.0000\n O O16 1.0 0.746869 0.00028499999999999977 0.9147990000000001 1.0000\n O O17 1.0 0.736963 0.500661 0.557876 1.0000\n O O18 1.0 0.263037 0.499339 0.442124 1.0000\n O O19 1.0 0.687129 0.499936 0.875738 1.0000\n O O20 1.0 0.312871 0.500064 0.12426200000000003 1.0000\n F F1 1.0 0.25619400000000003 0.999824 0.4666490000000001 1.0000\n F F2 1.0 0.743806 0.000176 0.533351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na9U3Si4O20F2P\n_chemical_formula_sum \"Na9 U3 Si4 O20 F2 P1\"\n_cell_length_a 5.946702\n_cell_length_b 7.4835360500000006\n_cell_length_c 12.04553321\n_cell_angle_alpha 89.95161405\n_cell_angle_beta 84.72313458999999\n_cell_angle_gamma 89.99330843999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Na Na2 1.0 0.285742 0.00013499999999999995 0.280665 1.0000\n Na Na3 1.0 0.7142579999999997 0.999865 0.7193350000000002 1.0000\n Na Na4 1.0 0.500055 0.260734 3.3e-05 1.0000\n Na Na5 1.0 0.4999449999999998 0.739266 0.9999670000000003 1.0000\n Na Na6 1.0 0.999851 0.767465 0.499911 1.0000\n Na Na7 1.0 0.0001489999999999938 0.232535 0.500089 1.0000\n Na Na8 1.0 0.500076 0.231033 0.4999680000000001 1.0000\n Na Na9 1.0 0.499924 0.768967 0.500032 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n U U2 1.0 0.713868 0.500219 0.716951 1.0000\n U U3 1.0 0.286132 0.499781 0.283049 1.0000\n Si Si1 1.0 0.20263200000000006 0.215008 0.764643 1.0000\n Si Si2 1.0 0.797368 0.784992 0.235357 1.0000\n Si Si3 1.0 0.20243799999999998 0.785379 0.7646910000000002 1.0000\n Si Si4 1.0 0.7975620000000001 0.214621 0.23530900000000002 1.0000\n O O1 1.0 0.17164199999999993 0.235887 0.9006380000000003 1.0000\n O O2 1.0 0.8283580000000001 0.764113 0.09936200000000002 1.0000\n O O3 1.0 0.9885970000000001 0.294039 0.703377 1.0000\n O O4 1.0 0.011403 0.705961 0.296623 1.0000\n O O5 1.0 0.448446 0.286957 0.709927 1.0000\n O O6 1.0 0.551554 0.713043 0.290073 1.0000\n O O7 1.0 0.20073799999999997 0.00024199999999999995 0.736767 1.0000\n O O8 1.0 0.799262 0.999758 0.263233 1.0000\n O O9 1.0 0.98836 0.706634 0.703428 1.0000\n O O10 1.0 0.011639999999999994 0.293366 0.296572 1.0000\n O O11 1.0 0.17122999999999997 0.76409 0.900679 1.0000\n O O12 1.0 0.8287700000000001 0.23591 0.09932100000000002 1.0000\n O O13 1.0 0.44829399999999997 0.71351 0.710074 1.0000\n O O14 1.0 0.551706 0.28649 0.289926 1.0000\n O O15 1.0 0.253131 0.999715 0.085201 1.0000\n O O16 1.0 0.746869 0.00028499999999999977 0.9147990000000001 1.0000\n O O17 1.0 0.736963 0.500661 0.557876 1.0000\n O O18 1.0 0.263037 0.499339 0.442124 1.0000\n O O19 1.0 0.687129 0.499936 0.875738 1.0000\n O O20 1.0 0.312871 0.500064 0.12426200000000003 1.0000\n F F1 1.0 0.25619400000000003 0.999824 0.4666490000000001 1.0000\n F F2 1.0 0.743806 0.000176 0.533351 1.0000\n P P1 1.0 0.443283056 0.713797284 0.47643064000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd9997a6-adc3-4d85-a22d-f9e83f044693", "mp_id": "mp-1196102", "action_prompt": "Insert a Cn atom in the line between atoms at indices 5 and 24, and the inserted atom must be 9.66 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Ge6H8Pb2O20\n_chemical_formula_sum \"Fe2 Ge6 H8 Pb2 O20\"\n_cell_length_a 5.48014973\n_cell_length_b 6.0174908\n_cell_length_c 13.750376\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.16266634000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge3 1.0 0.002025999999999997 0.963044 0.6290850000000001 1.0000\n Ge Ge4 1.0 0.997974 0.036956 0.129085 1.0000\n Ge Ge5 1.0 0.997974 0.036956 0.370915 1.0000\n Ge Ge6 1.0 0.002025999999999997 0.963044 0.870915 1.0000\n H H1 1.0 0.540231 0.637044 0.565334 1.0000\n H H2 1.0 0.459769 0.36295599999999995 0.065334 1.0000\n H H3 1.0 0.459769 0.36295599999999995 0.434666 1.0000\n H H4 1.0 0.540231 0.637044 0.934666 1.0000\n H H5 1.0 0.652322 0.349964 0.309555 1.0000\n H H6 1.0 0.347678 0.650036 0.809555 1.0000\n H H7 1.0 0.347678 0.650036 0.6904450000000001 1.0000\n H H8 1.0 0.652322 0.349964 0.190445 1.0000\n Pb Pb1 1.0 0.323309 0.647005 0.25 1.0000\n Pb Pb2 1.0 0.676691 0.352995 0.7499999999999999 1.0000\n O O1 1.0 0.06790299999999999 0.967947 0.25 1.0000\n O O2 1.0 0.9320969999999998 0.032053 0.7499999999999999 1.0000\n O O3 1.0 0.347241 0.100226 0.611293 1.0000\n O O4 1.0 0.652759 0.899774 0.111293 1.0000\n O O5 1.0 0.652759 0.899774 0.388707 1.0000\n O O6 1.0 0.347241 0.100226 0.888707 1.0000\n O O7 1.0 0.854378 0.649118 0.886993 1.0000\n O O8 1.0 0.145622 0.350882 0.38699300000000003 1.0000\n O O9 1.0 0.145622 0.350882 0.113007 1.0000\n O O10 1.0 0.854378 0.649118 0.613007 1.0000\n O O11 1.0 0.841218 0.125778 0.562318 1.0000\n O O12 1.0 0.158782 0.874222 0.062318 1.0000\n O O13 1.0 0.158782 0.874222 0.43768200000000007 1.0000\n O O14 1.0 0.841218 0.125778 0.937682 1.0000\n O O15 1.0 0.389654 0.690202 0.557637 1.0000\n O O16 1.0 0.610346 0.309798 0.057637 1.0000\n O O17 1.0 0.610346 0.309798 0.442363 1.0000\n O O18 1.0 0.389654 0.690202 0.942363 1.0000\n O O19 1.0 0.673935 0.448756 0.25 1.0000\n O O20 1.0 0.326065 0.551244 0.7499999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Ge6H8Pb2O20Cn\n_chemical_formula_sum \"Fe2 Ge6 H8 Pb2 O20 Cn1\"\n_cell_length_a 5.48014973\n_cell_length_b 6.0174908\n_cell_length_c 13.750376\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.16266634000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge3 1.0 0.002025999999999997 0.963044 0.6290850000000001 1.0000\n Ge Ge4 1.0 0.997974 0.036956 0.129085 1.0000\n Ge Ge5 1.0 0.997974 0.036956 0.370915 1.0000\n Ge Ge6 1.0 0.002025999999999997 0.963044 0.870915 1.0000\n H H1 1.0 0.540231 0.637044 0.565334 1.0000\n H H2 1.0 0.459769 0.36295599999999995 0.065334 1.0000\n H H3 1.0 0.459769 0.36295599999999995 0.434666 1.0000\n H H4 1.0 0.540231 0.637044 0.934666 1.0000\n H H5 1.0 0.652322 0.349964 0.309555 1.0000\n H H6 1.0 0.347678 0.650036 0.809555 1.0000\n H H7 1.0 0.347678 0.650036 0.6904450000000001 1.0000\n H H8 1.0 0.652322 0.349964 0.190445 1.0000\n Pb Pb1 1.0 0.323309 0.647005 0.25 1.0000\n Pb Pb2 1.0 0.676691 0.352995 0.7499999999999999 1.0000\n O O1 1.0 0.06790299999999999 0.967947 0.25 1.0000\n O O2 1.0 0.9320969999999998 0.032053 0.7499999999999999 1.0000\n O O3 1.0 0.347241 0.100226 0.611293 1.0000\n O O4 1.0 0.652759 0.899774 0.111293 1.0000\n O O5 1.0 0.652759 0.899774 0.388707 1.0000\n O O6 1.0 0.347241 0.100226 0.888707 1.0000\n O O7 1.0 0.854378 0.649118 0.886993 1.0000\n O O8 1.0 0.145622 0.350882 0.38699300000000003 1.0000\n O O9 1.0 0.145622 0.350882 0.113007 1.0000\n O O10 1.0 0.854378 0.649118 0.613007 1.0000\n O O11 1.0 0.841218 0.125778 0.562318 1.0000\n O O12 1.0 0.158782 0.874222 0.062318 1.0000\n O O13 1.0 0.158782 0.874222 0.43768200000000007 1.0000\n O O14 1.0 0.841218 0.125778 0.937682 1.0000\n O O15 1.0 0.389654 0.690202 0.557637 1.0000\n O O16 1.0 0.610346 0.309798 0.057637 1.0000\n O O17 1.0 0.610346 0.309798 0.442363 1.0000\n O O18 1.0 0.389654 0.690202 0.942363 1.0000\n O O19 1.0 0.673935 0.448756 0.25 1.0000\n O O20 1.0 0.326065 0.551244 0.7499999999999999 1.0000\n Cn Cn1 1.0 0.8739070560000001 0.565863968 0.783917512 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2d71ce2-3201-4d80-a9de-b40ec236a876", "mp_id": "mp-29075", "action_prompt": "Insert a Cm atom in the line between atoms at indices 10 and 33, and the inserted atom must be 4.33 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24\n_chemical_formula_sum \"Ga6 Bi10 Cl24\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24Cm\n_chemical_formula_sum \"Ga6 Bi10 Cl24 Cm1\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n Cm Cm1 1.0 0.6792744830000002 0.6800660156600001 0.5541538584599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71713781-931f-4ebc-8f6e-3f314cd02e4c", "mp_id": "mp-30437", "action_prompt": "Insert a Am atom in the line between atoms at indices 8 and 6, and the inserted atom must be 2.47 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Sn4Pd4\n_chemical_formula_sum \"Ca4 Sn4 Pd4\"\n_cell_length_a 4.63728853\n_cell_length_b 7.35881275\n_cell_length_c 7.98914883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000003 0.47954819 0.18687729 1.0000\n Ca Ca2 1.0 0.25 0.52045181 0.81312271 1.0000\n Ca Ca3 1.0 0.25 0.02045181 0.6868772899999996 1.0000\n Ca Ca4 1.0 0.7500000000000003 0.97954819 0.31312271 1.0000\n Sn Sn1 1.0 0.7500000000000003 0.33229548 0.57312236 1.0000\n Sn Sn2 1.0 0.25 0.66770452 0.42687763999999984 1.0000\n Sn Sn3 1.0 0.7500000000000003 0.83229548 0.92687764 1.0000\n Sn Sn4 1.0 0.25 0.16770452 0.07312236 1.0000\n Pd Pd1 1.0 0.7500000000000003 0.20825444 0.89275797 1.0000\n Pd Pd2 1.0 0.7500000000000003 0.70825444 0.60724203 1.0000\n Pd Pd3 1.0 0.25 0.79174556 0.10724203 1.0000\n Pd Pd4 1.0 0.25 0.29174555999999996 0.39275797 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn4Pd4Am\n_chemical_formula_sum \"Ca4 Sn4 Pd4 Am1\"\n_cell_length_a 4.63728853\n_cell_length_b 7.35881275\n_cell_length_c 7.98914883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000003 0.47954819 0.18687729 1.0000\n Ca Ca2 1.0 0.25 0.52045181 0.81312271 1.0000\n Ca Ca3 1.0 0.25 0.02045181 0.6868772899999996 1.0000\n Ca Ca4 1.0 0.7500000000000003 0.97954819 0.31312271 1.0000\n Sn Sn1 1.0 0.7500000000000003 0.33229548 0.57312236 1.0000\n Sn Sn2 1.0 0.25 0.66770452 0.42687763999999984 1.0000\n Sn Sn3 1.0 0.7500000000000003 0.83229548 0.92687764 1.0000\n Sn Sn4 1.0 0.25 0.16770452 0.07312236 1.0000\n Pd Pd1 1.0 0.7500000000000003 0.20825444 0.89275797 1.0000\n Pd Pd2 1.0 0.7500000000000003 0.70825444 0.60724203 1.0000\n Pd Pd3 1.0 0.25 0.79174556 0.10724203 1.0000\n Pd Pd4 1.0 0.25 0.29174555999999996 0.39275797 1.0000\n Am Am1 1.0 0.7500000000000003 0.54274043744 0.91104611312 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14d48acc-2229-4ccd-ad22-e4bbbd45900c", "mp_id": "mp-1214585", "action_prompt": "Insert a Md atom in the line between atoms at indices 10 and 3, and the inserted atom must be 1.79 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PrCu3O6\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PrCu3O6Md\n_chemical_formula_sum \"Ba2 Pr1 Cu3 O6 Md1\"\n_cell_length_a 3.927893\n_cell_length_b 3.927893\n_cell_length_c 12.23912\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.194709 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.805291 1.0000\n Pr Pr1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu1 1.0 0.0 0.0 0.361189 1.0000\n Cu Cu2 1.0 0.0 0.0 0.638811 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.372914 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.627086 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.372914 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.627086 1.0000\n O O5 1.0 0.0 0.0 0.147949 1.0000\n O O6 1.0 0.0 0.0 0.8520509999999999 1.0000\n Md Md1 1.0 0.0 0.0 0.2940184 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce666012-6d51-4657-aef3-cd1780abcee0", "mp_id": "mp-1026451", "action_prompt": "Insert a Sn atom in the line between atoms at indices 1 and 7, and the inserted atom must be 2.82 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14BW\n_chemical_formula_sum \"Mg14 B1 W1\"\n_cell_length_a 6.1799333\n_cell_length_b 6.179932829999999\n_cell_length_c 9.7499251\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17013892999999988 0.83506897 0.12499999999999997 1.0000\n Mg Mg2 1.0 0.16565761999999998 0.8328283099999999 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66493103 0.32986107 0.12499999999999997 1.0000\n Mg Mg4 1.0 0.66717169 0.33434238 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66493103 0.83506897 0.12499999999999997 1.0000\n Mg Mg6 1.0 0.66717169 0.8328283099999999 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32279557 0.17720443 0.37734795 1.0000\n Mg Mg8 1.0 0.32279557 0.17720443 0.8726520499999998 1.0000\n Mg Mg9 1.0 0.32279557 0.64559214 0.37734795 1.0000\n Mg Mg10 1.0 0.32279557 0.64559214 0.8726520499999998 1.0000\n Mg Mg11 1.0 0.85440786 0.17720443 0.37734795 1.0000\n Mg Mg12 1.0 0.85440786 0.17720443 0.8726520499999998 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3718979199999999 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.87810208 1.0000\n B B1 1.0 0.16666699999999998 0.33333299999999993 0.6249999999999999 1.0000\n W W1 1.0 0.16666699999999998 0.33333299999999993 0.12499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14BWSn\n_chemical_formula_sum \"Mg14 B1 W1 Sn1\"\n_cell_length_a 6.1799333\n_cell_length_b 6.179932829999999\n_cell_length_c 9.7499251\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17013892999999988 0.83506897 0.12499999999999997 1.0000\n Mg Mg2 1.0 0.16565761999999998 0.8328283099999999 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66493103 0.32986107 0.12499999999999997 1.0000\n Mg Mg4 1.0 0.66717169 0.33434238 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66493103 0.83506897 0.12499999999999997 1.0000\n Mg Mg6 1.0 0.66717169 0.8328283099999999 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32279557 0.17720443 0.37734795 1.0000\n Mg Mg8 1.0 0.32279557 0.17720443 0.8726520499999998 1.0000\n Mg Mg9 1.0 0.32279557 0.64559214 0.37734795 1.0000\n Mg Mg10 1.0 0.32279557 0.64559214 0.8726520499999998 1.0000\n Mg Mg11 1.0 0.85440786 0.17720443 0.37734795 1.0000\n Mg Mg12 1.0 0.85440786 0.17720443 0.8726520499999998 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3718979199999999 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.87810208 1.0000\n B B1 1.0 0.16666699999999998 0.33333299999999993 0.6249999999999999 1.0000\n W W1 1.0 0.16666699999999998 0.33333299999999993 0.12499999999999997 1.0000\n Sn Sn1 1.0 0.25082638890000003 0.47748016703999996 0.7592274110999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b4eaf81-9f4d-41b8-9714-5024d9ed04fe", "mp_id": "mp-1522401", "action_prompt": "Insert a Cf atom in the line between atoms at indices 4 and 2, and the inserted atom must be 3.51 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2GdWO6\n_chemical_formula_sum \"Sr2 Gd1 W1 O6\"\n_cell_length_a 5.98526548\n_cell_length_b 5.98526548\n_cell_length_c 5.98526548\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.75 0.75 0.75 1.0000\n Gd Gd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.73507458 0.26492541999999997 0.2649254200000001 1.0000\n O O2 1.0 0.26492541999999997 0.73507458 0.7350745800000001 1.0000\n O O3 1.0 0.7350745799999999 0.26492542 0.7350745800000001 1.0000\n O O4 1.0 0.26492542 0.73507458 0.2649254200000001 1.0000\n O O5 1.0 0.73507458 0.73507458 0.2649254200000001 1.0000\n O O6 1.0 0.26492542 0.26492542 0.7350745800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2GdWO6Cf\n_chemical_formula_sum \"Sr2 Gd1 W1 O6 Cf1\"\n_cell_length_a 5.98526548\n_cell_length_b 5.98526548\n_cell_length_c 5.98526548\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Sr Sr2 1.0 0.75 0.75 0.75 1.0000\n Gd Gd1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.73507458 0.26492541999999997 0.2649254200000001 1.0000\n O O2 1.0 0.26492541999999997 0.73507458 0.7350745800000001 1.0000\n O O3 1.0 0.7350745799999999 0.26492542 0.7350745800000001 1.0000\n O O4 1.0 0.26492542 0.73507458 0.2649254200000001 1.0000\n O O5 1.0 0.73507458 0.73507458 0.2649254200000001 1.0000\n O O6 1.0 0.26492542 0.26492542 0.7350745800000001 1.0000\n Cf Cf1 1.0 0.33151863558000005 0.11948136441999996 0.11948136442000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03713d47-e2a5-478c-8713-25dfdd668dca", "mp_id": "mp-554835", "action_prompt": "Insert a Li atom in the line between atoms at indices 39 and 38, and the inserted atom must be 2.22 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Zr4V4F28\n_chemical_formula_sum \"K4 Zr4 V4 F28\"\n_cell_length_a 6.615048\n_cell_length_b 8.076241\n_cell_length_c 11.349502\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.263414 0.0 0.24999999999999994 1.0000\n K K2 1.0 0.7365860000000002 0.0 0.7499999999999999 1.0000\n K K3 1.0 0.23658600000000002 0.4999999999999998 0.24999999999999994 1.0000\n K K4 1.0 0.763414 0.4999999999999998 0.7499999999999999 1.0000\n Zr Zr1 1.0 0.75 0.75 0.406835 1.0000\n Zr Zr2 1.0 0.25 0.24999999999999994 0.593165 1.0000\n Zr Zr3 1.0 0.25 0.75 0.9068349999999998 1.0000\n Zr Zr4 1.0 0.75 0.24999999999999994 0.09316499999999998 1.0000\n V V1 1.0 0.75 0.24999999999999994 0.402259 1.0000\n V V2 1.0 0.25 0.24999999999999994 0.902259 1.0000\n V V3 1.0 0.25 0.75 0.5977409999999999 1.0000\n V V4 1.0 0.75 0.75 0.09774099999999998 1.0000\n F F1 1.0 0.05124900000000001 0.19444099999999992 0.04349999999999998 1.0000\n F F2 1.0 0.05124900000000001 0.8055589999999997 0.4565 1.0000\n F F3 1.0 0.4487510000000001 0.694441 0.4565 1.0000\n F F4 1.0 0.4487510000000001 0.30555899999999986 0.04349999999999998 1.0000\n F F5 1.0 0.948751 0.8055589999999997 0.9565 1.0000\n F F6 1.0 0.948751 0.19444099999999992 0.5434999999999999 1.0000\n F F7 1.0 0.551249 0.30555899999999986 0.5434999999999999 1.0000\n F F8 1.0 0.551249 0.694441 0.9565 1.0000\n F F9 1.0 0.25 0.75 0.08590999999999999 1.0000\n F F10 1.0 0.25 0.24999999999999994 0.4140899999999999 1.0000\n F F11 1.0 0.75 0.24999999999999994 0.9140899999999997 1.0000\n F F12 1.0 0.75 0.75 0.58591 1.0000\n F F13 1.0 0.9306650000000002 0.788176 0.25038299999999997 1.0000\n F F14 1.0 0.9306650000000002 0.21182399999999993 0.24961699999999998 1.0000\n F F15 1.0 0.569335 0.2881759999999998 0.24961699999999998 1.0000\n F F16 1.0 0.569335 0.7118239999999997 0.25038299999999997 1.0000\n F F17 1.0 0.069335 0.21182399999999993 0.7496169999999999 1.0000\n F F18 1.0 0.069335 0.788176 0.7503829999999998 1.0000\n F F19 1.0 0.430665 0.7118239999999997 0.7503829999999998 1.0000\n F F20 1.0 0.430665 0.2881759999999998 0.7496169999999999 1.0000\n F F21 1.0 0.667562 0.004127 0.10206899999999998 1.0000\n F F22 1.0 0.667562 0.9958729999999999 0.397931 1.0000\n F F23 1.0 0.8324380000000002 0.504127 0.397931 1.0000\n F F24 1.0 0.8324380000000002 0.49587299999999995 0.10206899999999998 1.0000\n F F25 1.0 0.332438 0.9958729999999999 0.897931 1.0000\n F F26 1.0 0.332438 0.004127 0.602069 1.0000\n F F27 1.0 0.167562 0.49587299999999995 0.602069 1.0000\n F F28 1.0 0.167562 0.504127 0.897931 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Zr4V4F28Li\n_chemical_formula_sum \"K4 Zr4 V4 F28 Li1\"\n_cell_length_a 6.615048\n_cell_length_b 8.076241\n_cell_length_c 11.349502\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.263414 0.0 0.24999999999999994 1.0000\n K K2 1.0 0.7365860000000002 0.0 0.7499999999999999 1.0000\n K K3 1.0 0.23658600000000002 0.4999999999999998 0.24999999999999994 1.0000\n K K4 1.0 0.763414 0.4999999999999998 0.7499999999999999 1.0000\n Zr Zr1 1.0 0.75 0.75 0.406835 1.0000\n Zr Zr2 1.0 0.25 0.24999999999999994 0.593165 1.0000\n Zr Zr3 1.0 0.25 0.75 0.9068349999999998 1.0000\n Zr Zr4 1.0 0.75 0.24999999999999994 0.09316499999999998 1.0000\n V V1 1.0 0.75 0.24999999999999994 0.402259 1.0000\n V V2 1.0 0.25 0.24999999999999994 0.902259 1.0000\n V V3 1.0 0.25 0.75 0.5977409999999999 1.0000\n V V4 1.0 0.75 0.75 0.09774099999999998 1.0000\n F F1 1.0 0.05124900000000001 0.19444099999999992 0.04349999999999998 1.0000\n F F2 1.0 0.05124900000000001 0.8055589999999997 0.4565 1.0000\n F F3 1.0 0.4487510000000001 0.694441 0.4565 1.0000\n F F4 1.0 0.4487510000000001 0.30555899999999986 0.04349999999999998 1.0000\n F F5 1.0 0.948751 0.8055589999999997 0.9565 1.0000\n F F6 1.0 0.948751 0.19444099999999992 0.5434999999999999 1.0000\n F F7 1.0 0.551249 0.30555899999999986 0.5434999999999999 1.0000\n F F8 1.0 0.551249 0.694441 0.9565 1.0000\n F F9 1.0 0.25 0.75 0.08590999999999999 1.0000\n F F10 1.0 0.25 0.24999999999999994 0.4140899999999999 1.0000\n F F11 1.0 0.75 0.24999999999999994 0.9140899999999997 1.0000\n F F12 1.0 0.75 0.75 0.58591 1.0000\n F F13 1.0 0.9306650000000002 0.788176 0.25038299999999997 1.0000\n F F14 1.0 0.9306650000000002 0.21182399999999993 0.24961699999999998 1.0000\n F F15 1.0 0.569335 0.2881759999999998 0.24961699999999998 1.0000\n F F16 1.0 0.569335 0.7118239999999997 0.25038299999999997 1.0000\n F F17 1.0 0.069335 0.21182399999999993 0.7496169999999999 1.0000\n F F18 1.0 0.069335 0.788176 0.7503829999999998 1.0000\n F F19 1.0 0.430665 0.7118239999999997 0.7503829999999998 1.0000\n F F20 1.0 0.430665 0.2881759999999998 0.7496169999999999 1.0000\n F F21 1.0 0.667562 0.004127 0.10206899999999998 1.0000\n F F22 1.0 0.667562 0.9958729999999999 0.397931 1.0000\n F F23 1.0 0.8324380000000002 0.504127 0.397931 1.0000\n F F24 1.0 0.8324380000000002 0.49587299999999995 0.10206899999999998 1.0000\n F F25 1.0 0.332438 0.9958729999999999 0.897931 1.0000\n F F26 1.0 0.332438 0.004127 0.602069 1.0000\n F F27 1.0 0.167562 0.49587299999999995 0.602069 1.0000\n F F28 1.0 0.167562 0.504127 0.897931 1.0000\n Li Li1 1.0 0.167562 0.49867936 0.70266208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b197e1d6-a234-4626-b342-7d2a42d214f3", "mp_id": "mp-1220551", "action_prompt": "Insert a Og atom in the line between atoms at indices 22 and 9, and the inserted atom must be 9.80 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4AgBi5O18\n_chemical_formula_sum \"Nb4 Ag1 Bi5 O18\"\n_cell_length_a 12.9369977\n_cell_length_b 12.9369977\n_cell_length_c 5.60818359\n_cell_angle_alpha 89.83000878\n_cell_angle_beta 89.83000878\n_cell_angle_gamma 155.1355268\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6553810000000003 0.8261710000000002 0.534847 1.0000\n Nb Nb2 1.0 0.8261710000000001 0.6553810000000001 0.534847 1.0000\n Nb Nb3 1.0 0.32874500000000006 0.16025900000000004 0.041101 1.0000\n Nb Nb4 1.0 0.160259 0.328745 0.041101 1.0000\n Ag Ag1 1.0 0.24128700000000003 0.241287 0.528777 1.0000\n Bi Bi1 1.0 0.7251450000000003 0.7251450000000003 0.989756 1.0000\n Bi Bi2 1.0 0.01891200000000005 0.41919100000000004 0.490237 1.0000\n Bi Bi3 1.0 0.419191 0.018912 0.490237 1.0000\n Bi Bi4 1.0 0.9821339999999998 0.582309 0.989955 1.0000\n Bi Bi5 1.0 0.582309 0.982134 0.989955 1.0000\n O O1 1.0 0.974873 0.11028900000000001 0.7804880000000001 1.0000\n O O2 1.0 0.1102890000000001 0.974873 0.7804880000000001 1.0000\n O O3 1.0 0.024822000000000004 0.888194 0.272294 1.0000\n O O4 1.0 0.8881939999999999 0.024822000000000004 0.272294 1.0000\n O O5 1.0 0.6896350000000001 0.6896350000000001 0.594083 1.0000\n O O6 1.0 0.32896400000000003 0.328964 0.083082 1.0000\n O O7 1.0 0.4734180000000001 0.6454260000000002 0.869863 1.0000\n O O8 1.0 0.645426 0.473418 0.869863 1.0000\n O O9 1.0 0.5464670000000001 0.363446 0.36114 1.0000\n O O10 1.0 0.36344599999999994 0.546467 0.36114 1.0000\n O O11 1.0 0.26344 0.759033 0.766106 1.0000\n O O12 1.0 0.759033 0.26344 0.766106 1.0000\n O O13 1.0 0.739482 0.24198 0.265473 1.0000\n O O14 1.0 0.24198 0.739482 0.265473 1.0000\n O O15 1.0 0.665546 0.9815520000000001 0.574753 1.0000\n O O16 1.0 0.981552 0.665546 0.574753 1.0000\n O O17 1.0 0.33997600000000006 0.023922 0.064894 1.0000\n O O18 1.0 0.023922 0.339976 0.064894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4AgBi5O18Og\n_chemical_formula_sum \"Nb4 Ag1 Bi5 O18 Og1\"\n_cell_length_a 12.9369977\n_cell_length_b 12.9369977\n_cell_length_c 5.60818359\n_cell_angle_alpha 89.83000878\n_cell_angle_beta 89.83000878\n_cell_angle_gamma 155.1355268\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6553810000000003 0.8261710000000002 0.534847 1.0000\n Nb Nb2 1.0 0.8261710000000001 0.6553810000000001 0.534847 1.0000\n Nb Nb3 1.0 0.32874500000000006 0.16025900000000004 0.041101 1.0000\n Nb Nb4 1.0 0.160259 0.328745 0.041101 1.0000\n Ag Ag1 1.0 0.24128700000000003 0.241287 0.528777 1.0000\n Bi Bi1 1.0 0.7251450000000003 0.7251450000000003 0.989756 1.0000\n Bi Bi2 1.0 0.01891200000000005 0.41919100000000004 0.490237 1.0000\n Bi Bi3 1.0 0.419191 0.018912 0.490237 1.0000\n Bi Bi4 1.0 0.9821339999999998 0.582309 0.989955 1.0000\n Bi Bi5 1.0 0.582309 0.982134 0.989955 1.0000\n O O1 1.0 0.974873 0.11028900000000001 0.7804880000000001 1.0000\n O O2 1.0 0.1102890000000001 0.974873 0.7804880000000001 1.0000\n O O3 1.0 0.024822000000000004 0.888194 0.272294 1.0000\n O O4 1.0 0.8881939999999999 0.024822000000000004 0.272294 1.0000\n O O5 1.0 0.6896350000000001 0.6896350000000001 0.594083 1.0000\n O O6 1.0 0.32896400000000003 0.328964 0.083082 1.0000\n O O7 1.0 0.4734180000000001 0.6454260000000002 0.869863 1.0000\n O O8 1.0 0.645426 0.473418 0.869863 1.0000\n O O9 1.0 0.5464670000000001 0.363446 0.36114 1.0000\n O O10 1.0 0.36344599999999994 0.546467 0.36114 1.0000\n O O11 1.0 0.26344 0.759033 0.766106 1.0000\n O O12 1.0 0.759033 0.26344 0.766106 1.0000\n O O13 1.0 0.739482 0.24198 0.265473 1.0000\n O O14 1.0 0.24198 0.739482 0.265473 1.0000\n O O15 1.0 0.665546 0.9815520000000001 0.574753 1.0000\n O O16 1.0 0.981552 0.665546 0.574753 1.0000\n O O17 1.0 0.33997600000000006 0.023922 0.064894 1.0000\n O O18 1.0 0.023922 0.339976 0.064894 1.0000\n Og Og1 1.0 0.6128005619999999 0.8385441240000001 0.849405492 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b475cd63-1b4b-4102-b988-8505de2d5251", "mp_id": "mp-11465", "action_prompt": "Insert a Tm atom in the line between atoms at indices 12 and 4, and the inserted atom must be 0.98 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Hg6\n_chemical_formula_sum \"Mg10 Hg6\"\n_cell_length_a 8.22667506\n_cell_length_b 8.22667412\n_cell_length_c 5.86925634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000375999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.74290892 0.0 0.75 1.0000\n Mg Mg2 1.0 0.74290892 0.74290892 0.25 1.0000\n Mg Mg3 1.0 0.0 0.25709108 0.25 1.0000\n Mg Mg4 1.0 0.0 0.74290892 0.75 1.0000\n Mg Mg5 1.0 0.25709108 0.25709108 0.75 1.0000\n Mg Mg6 1.0 0.25709108 0.0 0.25 1.0000\n Mg Mg7 1.0 0.333333 0.666667 0.0 1.0000\n Mg Mg8 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.666667 0.333333 0.0 1.0000\n Mg Mg10 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Hg Hg1 1.0 0.38604491999999985 0.0 0.75 1.0000\n Hg Hg2 1.0 0.38604491999999996 0.3860449200000001 0.25 1.0000\n Hg Hg3 1.0 0.0 0.61395508 0.25 1.0000\n Hg Hg4 1.0 5.3981615489996344e-17 0.3860449200000001 0.75 1.0000\n Hg Hg5 1.0 0.6139550799999997 0.61395508 0.75 1.0000\n Hg Hg6 1.0 0.6139550799999997 0.0 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Hg6Tm\n_chemical_formula_sum \"Mg10 Hg6 Tm1\"\n_cell_length_a 8.22667506\n_cell_length_b 8.22667412\n_cell_length_c 5.86925634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000375999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.74290892 0.0 0.75 1.0000\n Mg Mg2 1.0 0.74290892 0.74290892 0.25 1.0000\n Mg Mg3 1.0 0.0 0.25709108 0.25 1.0000\n Mg Mg4 1.0 0.0 0.74290892 0.75 1.0000\n Mg Mg5 1.0 0.25709108 0.25709108 0.75 1.0000\n Mg Mg6 1.0 0.25709108 0.0 0.25 1.0000\n Mg Mg7 1.0 0.333333 0.666667 0.0 1.0000\n Mg Mg8 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.666667 0.333333 0.0 1.0000\n Mg Mg10 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Hg Hg1 1.0 0.38604491999999985 0.0 0.75 1.0000\n Hg Hg2 1.0 0.38604491999999996 0.3860449200000001 0.25 1.0000\n Hg Hg3 1.0 0.0 0.61395508 0.25 1.0000\n Hg Hg4 1.0 5.3981615489996344e-17 0.3860449200000001 0.75 1.0000\n Hg Hg5 1.0 0.6139550799999997 0.61395508 0.75 1.0000\n Hg Hg6 1.0 0.6139550799999997 0.0 0.25 1.0000\n Tm Tm1 1.0 0.04781894088000001 0.547578376 0.343 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8b26745-030c-4e62-b0a2-723f202f00d0", "mp_id": "mp-1246013", "action_prompt": "Insert a Hg atom in the line between atoms at indices 9 and 0, and the inserted atom must be 3.76 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2C3N6\n_chemical_formula_sum \"V2 C3 N6\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2C3N6Hg\n_chemical_formula_sum \"V2 C3 N6 Hg1\"\n_cell_length_a 8.61995063\n_cell_length_b 3.03350301\n_cell_length_c 4.9658161\n_cell_angle_alpha 90.00000913\n_cell_angle_beta 79.947041\n_cell_angle_gamma 79.86557683\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2018809999999999 0.899059 0.944752 1.0000\n V V2 1.0 0.798119 0.10094099999999999 0.055248 1.0000\n C C1 1.0 0.703946 0.648027 0.580836 1.0000\n C C2 1.0 0.296054 0.351973 0.419164 1.0000\n C C3 1.0 6.4398456109554106e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.29879599999999995 0.35060199999999997 0.666389 1.0000\n N N2 1.0 0.701204 0.6493979999999999 0.3336109999999999 1.0000\n N N3 1.0 0.292779 0.35361 0.17262 1.0000\n N N4 1.0 0.707221 0.6463899999999999 0.8273799999999999 1.0000\n N N5 1.0 0.99695 0.0015249999999999997 0.252692 1.0000\n N N6 1.0 0.0030499999999999815 0.998475 0.747308 1.0000\n Hg Hg1 1.0 0.579538775 0.47273035 0.6160235000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f4b8ca9-6238-4c2a-af7f-69f64b6ca34e", "mp_id": "mp-560635", "action_prompt": "Insert a Ta atom in the line between atoms at indices 25 and 9, and the inserted atom must be 4.81 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Mo4S16\n_chemical_formula_sum \"Cs8 Mo4 S16\"\n_cell_length_a 7.30251068\n_cell_length_b 10.19212873\n_cell_length_c 12.9339905\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.84444545 0.60153037 1.0000\n Cs Cs2 1.0 0.25 0.6555545499999998 0.10153037 1.0000\n Cs Cs3 1.0 0.25 0.46545145 0.6694583 1.0000\n Cs Cs4 1.0 0.75 0.34444545 0.89846963 1.0000\n Cs Cs5 1.0 0.75 0.03454855 0.1694583 1.0000\n Cs Cs6 1.0 0.25 0.15555454999999999 0.39846963 1.0000\n Cs Cs7 1.0 0.25 0.96545145 0.8305416999999999 1.0000\n Cs Cs8 1.0 0.75 0.53454855 0.3305417 1.0000\n Mo Mo1 1.0 0.75 0.2528419 0.57871773 1.0000\n Mo Mo2 1.0 0.25 0.2471581 0.07871773 1.0000\n Mo Mo3 1.0 0.25 0.7471581 0.42128227 1.0000\n Mo Mo4 1.0 0.75 0.7528418999999998 0.92128227 1.0000\n S S1 1.0 0.50645557 0.66643477 0.8509602 1.0000\n S S2 1.0 0.49354443 0.33356523 0.1490398 1.0000\n S S3 1.0 0.75 0.96545319 0.89517219 1.0000\n S S4 1.0 0.49354443 0.83356523 0.35096019999999994 1.0000\n S S5 1.0 0.75 0.20888782 0.4131618 1.0000\n S S6 1.0 0.25 0.79111218 0.5868382 1.0000\n S S7 1.0 0.25 0.29111218 0.9131617999999999 1.0000\n S S8 1.0 0.50645557 0.16643477 0.6490398 1.0000\n S S9 1.0 0.0064555700000000025 0.33356523 0.1490398 1.0000\n S S10 1.0 0.25 0.03454681 0.10482781 1.0000\n S S11 1.0 0.75 0.46545318999999996 0.60482781 1.0000\n S S12 1.0 0.9935444300000004 0.66643477 0.8509602 1.0000\n S S13 1.0 0.75 0.70888782 0.0868382 1.0000\n S S14 1.0 0.9935444300000004 0.16643477 0.6490398 1.0000\n S S15 1.0 0.0064555700000000025 0.83356523 0.35096019999999994 1.0000\n S S16 1.0 0.25 0.53454681 0.3951721899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Mo4S16Ta\n_chemical_formula_sum \"Cs8 Mo4 S16 Ta1\"\n_cell_length_a 7.30251068\n_cell_length_b 10.19212873\n_cell_length_c 12.9339905\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.84444545 0.60153037 1.0000\n Cs Cs2 1.0 0.25 0.6555545499999998 0.10153037 1.0000\n Cs Cs3 1.0 0.25 0.46545145 0.6694583 1.0000\n Cs Cs4 1.0 0.75 0.34444545 0.89846963 1.0000\n Cs Cs5 1.0 0.75 0.03454855 0.1694583 1.0000\n Cs Cs6 1.0 0.25 0.15555454999999999 0.39846963 1.0000\n Cs Cs7 1.0 0.25 0.96545145 0.8305416999999999 1.0000\n Cs Cs8 1.0 0.75 0.53454855 0.3305417 1.0000\n Mo Mo1 1.0 0.75 0.2528419 0.57871773 1.0000\n Mo Mo2 1.0 0.25 0.2471581 0.07871773 1.0000\n Mo Mo3 1.0 0.25 0.7471581 0.42128227 1.0000\n Mo Mo4 1.0 0.75 0.7528418999999998 0.92128227 1.0000\n S S1 1.0 0.50645557 0.66643477 0.8509602 1.0000\n S S2 1.0 0.49354443 0.33356523 0.1490398 1.0000\n S S3 1.0 0.75 0.96545319 0.89517219 1.0000\n S S4 1.0 0.49354443 0.83356523 0.35096019999999994 1.0000\n S S5 1.0 0.75 0.20888782 0.4131618 1.0000\n S S6 1.0 0.25 0.79111218 0.5868382 1.0000\n S S7 1.0 0.25 0.29111218 0.9131617999999999 1.0000\n S S8 1.0 0.50645557 0.16643477 0.6490398 1.0000\n S S9 1.0 0.0064555700000000025 0.33356523 0.1490398 1.0000\n S S10 1.0 0.25 0.03454681 0.10482781 1.0000\n S S11 1.0 0.75 0.46545318999999996 0.60482781 1.0000\n S S12 1.0 0.9935444300000004 0.66643477 0.8509602 1.0000\n S S13 1.0 0.75 0.70888782 0.0868382 1.0000\n S S14 1.0 0.9935444300000004 0.16643477 0.6490398 1.0000\n S S15 1.0 0.0064555700000000025 0.83356523 0.35096019999999994 1.0000\n S S16 1.0 0.25 0.53454681 0.3951721899999999 1.0000\n Ta Ta1 1.0 0.6046706931100002 0.20865307159 0.35076135739 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f255621-8bd2-49f7-8f86-0d900e1b3e75", "mp_id": "mp-697850", "action_prompt": "Insert a Ar atom in the line between atoms at indices 21 and 36, and the inserted atom must be 1.21 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr4P16O48\n_chemical_formula_sum \"Li8 Cr4 P16 O48\"\n_cell_length_a 10.159209\n_cell_length_b 9.40003\n_cell_length_c 9.47136605\n_cell_angle_alpha 88.12112881\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6745659999999999 0.605717 0.500839 1.0000\n Li Li2 1.0 0.177518 0.10525399999999999 0.9955419999999999 1.0000\n Li Li3 1.0 0.32248199999999994 0.105254 0.495542 1.0000\n Li Li4 1.0 0.8254339999999999 0.605717 0.0008389999999999999 1.0000\n Li Li5 1.0 0.32543399999999995 0.394283 0.4991610000000001 1.0000\n Li Li6 1.0 0.677518 0.8947460000000002 0.504458 1.0000\n Li Li7 1.0 0.8224819999999998 0.8947460000000002 0.004458 1.0000\n Li Li8 1.0 0.17456599999999994 0.3942830000000001 0.999161 1.0000\n Cr Cr1 1.0 0.6896199999999999 0.252937 0.48204700000000006 1.0000\n Cr Cr2 1.0 0.31038 0.747063 0.517953 1.0000\n Cr Cr3 1.0 0.18962 0.747063 0.017953 1.0000\n Cr Cr4 1.0 0.81038 0.252937 0.982047 1.0000\n P P1 1.0 0.599675 0.732327 0.802535 1.0000\n P P2 1.0 0.397374 0.511058 0.798215 1.0000\n P P3 1.0 0.53761 0.23822300000000002 0.771971 1.0000\n P P4 1.0 0.9623899999999997 0.23822300000000002 0.271971 1.0000\n P P5 1.0 0.09967499999999997 0.267673 0.697465 1.0000\n P P6 1.0 0.8905609999999998 0.040979 0.706373 1.0000\n P P7 1.0 0.46239 0.761777 0.228029 1.0000\n P P8 1.0 0.109439 0.9590210000000001 0.293627 1.0000\n P P9 1.0 0.609439 0.040979 0.206373 1.0000\n P P10 1.0 0.602626 0.488942 0.201785 1.0000\n P P11 1.0 0.900325 0.732327 0.302535 1.0000\n P P12 1.0 0.102626 0.511058 0.298215 1.0000\n P P13 1.0 0.03761 0.761777 0.728029 1.0000\n P P14 1.0 0.8973739999999999 0.488942 0.701785 1.0000\n P P15 1.0 0.390561 0.9590210000000001 0.793627 1.0000\n P P16 1.0 0.400325 0.267673 0.197465 1.0000\n O O1 1.0 0.4811769999999999 0.832364 0.855304 1.0000\n O O2 1.0 0.018823 0.832364 0.355304 1.0000\n O O3 1.0 0.035176 0.41945800000000005 0.652122 1.0000\n O O4 1.0 0.5685369999999997 0.653981 0.16568 1.0000\n O O5 1.0 0.029724999999999998 0.754656 0.887221 1.0000\n O O6 1.0 0.23012 0.956448 0.385549 1.0000\n O O7 1.0 0.964824 0.580542 0.347878 1.0000\n O O8 1.0 0.38173499999999994 0.536462 0.640717 1.0000\n O O9 1.0 0.470275 0.754656 0.387221 1.0000\n O O10 1.0 0.464824 0.419458 0.152122 1.0000\n O O11 1.0 0.9805179999999999 0.9076050000000001 0.663789 1.0000\n O O12 1.0 0.33032199999999995 0.739136 0.164906 1.0000\n O O13 1.0 0.28700399999999987 0.547948 0.8961180000000001 1.0000\n O O14 1.0 0.7830559999999998 0.752796 0.396035 1.0000\n O O15 1.0 0.76988 0.043552 0.614451 1.0000\n O O16 1.0 0.883919 0.74535 0.145734 1.0000\n O O17 1.0 0.716944 0.752796 0.896035 1.0000\n O O18 1.0 0.8303219999999999 0.260864 0.335094 1.0000\n O O19 1.0 0.480518 0.09239500000000002 0.836211 1.0000\n O O20 1.0 0.7301199999999999 0.043552 0.11445099999999998 1.0000\n O O21 1.0 0.019481999999999996 0.092395 0.336211 1.0000\n O O22 1.0 0.068537 0.346019 0.33432 1.0000\n O O23 1.0 0.283056 0.24720400000000003 0.103965 1.0000\n O O24 1.0 0.9811769999999999 0.167636 0.644696 1.0000\n O O25 1.0 0.5297249999999999 0.245344 0.612779 1.0000\n O O26 1.0 0.11608099999999999 0.25465 0.8542660000000001 1.0000\n O O27 1.0 0.7129959999999999 0.452052 0.103882 1.0000\n O O28 1.0 0.616081 0.74535 0.645734 1.0000\n O O29 1.0 0.216944 0.24720400000000003 0.603965 1.0000\n O O30 1.0 0.618265 0.463538 0.359283 1.0000\n O O31 1.0 0.519482 0.9076050000000001 0.163789 1.0000\n O O32 1.0 0.5351759999999999 0.580542 0.8478780000000001 1.0000\n O O33 1.0 0.9314629999999999 0.653981 0.66568 1.0000\n O O34 1.0 0.431463 0.346019 0.83432 1.0000\n O O35 1.0 0.11826499999999998 0.536462 0.140717 1.0000\n O O36 1.0 0.9702749999999999 0.245344 0.112779 1.0000\n O O37 1.0 0.620798 0.047411 0.364622 1.0000\n O O38 1.0 0.38391899999999995 0.25465 0.354266 1.0000\n O O39 1.0 0.518823 0.167636 0.144696 1.0000\n O O40 1.0 0.212996 0.547948 0.396118 1.0000\n O O41 1.0 0.26987999999999995 0.956448 0.8855489999999999 1.0000\n O O42 1.0 0.6696779999999998 0.260864 0.835094 1.0000\n O O43 1.0 0.37920199999999993 0.9525889999999999 0.635378 1.0000\n O O44 1.0 0.169678 0.739136 0.664906 1.0000\n O O45 1.0 0.120798 0.9525889999999999 0.135378 1.0000\n O O46 1.0 0.8817349999999998 0.463538 0.859283 1.0000\n O O47 1.0 0.787004 0.452052 0.603882 1.0000\n O O48 1.0 0.8792019999999999 0.047411 0.864622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr4P16O48Ar\n_chemical_formula_sum \"Li8 Cr4 P16 O48 Ar1\"\n_cell_length_a 10.159209\n_cell_length_b 9.40003\n_cell_length_c 9.47136605\n_cell_angle_alpha 88.12112881\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6745659999999999 0.605717 0.500839 1.0000\n Li Li2 1.0 0.177518 0.10525399999999999 0.9955419999999999 1.0000\n Li Li3 1.0 0.32248199999999994 0.105254 0.495542 1.0000\n Li Li4 1.0 0.8254339999999999 0.605717 0.0008389999999999999 1.0000\n Li Li5 1.0 0.32543399999999995 0.394283 0.4991610000000001 1.0000\n Li Li6 1.0 0.677518 0.8947460000000002 0.504458 1.0000\n Li Li7 1.0 0.8224819999999998 0.8947460000000002 0.004458 1.0000\n Li Li8 1.0 0.17456599999999994 0.3942830000000001 0.999161 1.0000\n Cr Cr1 1.0 0.6896199999999999 0.252937 0.48204700000000006 1.0000\n Cr Cr2 1.0 0.31038 0.747063 0.517953 1.0000\n Cr Cr3 1.0 0.18962 0.747063 0.017953 1.0000\n Cr Cr4 1.0 0.81038 0.252937 0.982047 1.0000\n P P1 1.0 0.599675 0.732327 0.802535 1.0000\n P P2 1.0 0.397374 0.511058 0.798215 1.0000\n P P3 1.0 0.53761 0.23822300000000002 0.771971 1.0000\n P P4 1.0 0.9623899999999997 0.23822300000000002 0.271971 1.0000\n P P5 1.0 0.09967499999999997 0.267673 0.697465 1.0000\n P P6 1.0 0.8905609999999998 0.040979 0.706373 1.0000\n P P7 1.0 0.46239 0.761777 0.228029 1.0000\n P P8 1.0 0.109439 0.9590210000000001 0.293627 1.0000\n P P9 1.0 0.609439 0.040979 0.206373 1.0000\n P P10 1.0 0.602626 0.488942 0.201785 1.0000\n P P11 1.0 0.900325 0.732327 0.302535 1.0000\n P P12 1.0 0.102626 0.511058 0.298215 1.0000\n P P13 1.0 0.03761 0.761777 0.728029 1.0000\n P P14 1.0 0.8973739999999999 0.488942 0.701785 1.0000\n P P15 1.0 0.390561 0.9590210000000001 0.793627 1.0000\n P P16 1.0 0.400325 0.267673 0.197465 1.0000\n O O1 1.0 0.4811769999999999 0.832364 0.855304 1.0000\n O O2 1.0 0.018823 0.832364 0.355304 1.0000\n O O3 1.0 0.035176 0.41945800000000005 0.652122 1.0000\n O O4 1.0 0.5685369999999997 0.653981 0.16568 1.0000\n O O5 1.0 0.029724999999999998 0.754656 0.887221 1.0000\n O O6 1.0 0.23012 0.956448 0.385549 1.0000\n O O7 1.0 0.964824 0.580542 0.347878 1.0000\n O O8 1.0 0.38173499999999994 0.536462 0.640717 1.0000\n O O9 1.0 0.470275 0.754656 0.387221 1.0000\n O O10 1.0 0.464824 0.419458 0.152122 1.0000\n O O11 1.0 0.9805179999999999 0.9076050000000001 0.663789 1.0000\n O O12 1.0 0.33032199999999995 0.739136 0.164906 1.0000\n O O13 1.0 0.28700399999999987 0.547948 0.8961180000000001 1.0000\n O O14 1.0 0.7830559999999998 0.752796 0.396035 1.0000\n O O15 1.0 0.76988 0.043552 0.614451 1.0000\n O O16 1.0 0.883919 0.74535 0.145734 1.0000\n O O17 1.0 0.716944 0.752796 0.896035 1.0000\n O O18 1.0 0.8303219999999999 0.260864 0.335094 1.0000\n O O19 1.0 0.480518 0.09239500000000002 0.836211 1.0000\n O O20 1.0 0.7301199999999999 0.043552 0.11445099999999998 1.0000\n O O21 1.0 0.019481999999999996 0.092395 0.336211 1.0000\n O O22 1.0 0.068537 0.346019 0.33432 1.0000\n O O23 1.0 0.283056 0.24720400000000003 0.103965 1.0000\n O O24 1.0 0.9811769999999999 0.167636 0.644696 1.0000\n O O25 1.0 0.5297249999999999 0.245344 0.612779 1.0000\n O O26 1.0 0.11608099999999999 0.25465 0.8542660000000001 1.0000\n O O27 1.0 0.7129959999999999 0.452052 0.103882 1.0000\n O O28 1.0 0.616081 0.74535 0.645734 1.0000\n O O29 1.0 0.216944 0.24720400000000003 0.603965 1.0000\n O O30 1.0 0.618265 0.463538 0.359283 1.0000\n O O31 1.0 0.519482 0.9076050000000001 0.163789 1.0000\n O O32 1.0 0.5351759999999999 0.580542 0.8478780000000001 1.0000\n O O33 1.0 0.9314629999999999 0.653981 0.66568 1.0000\n O O34 1.0 0.431463 0.346019 0.83432 1.0000\n O O35 1.0 0.11826499999999998 0.536462 0.140717 1.0000\n O O36 1.0 0.9702749999999999 0.245344 0.112779 1.0000\n O O37 1.0 0.620798 0.047411 0.364622 1.0000\n O O38 1.0 0.38391899999999995 0.25465 0.354266 1.0000\n O O39 1.0 0.518823 0.167636 0.144696 1.0000\n O O40 1.0 0.212996 0.547948 0.396118 1.0000\n O O41 1.0 0.26987999999999995 0.956448 0.8855489999999999 1.0000\n O O42 1.0 0.6696779999999998 0.260864 0.835094 1.0000\n O O43 1.0 0.37920199999999993 0.9525889999999999 0.635378 1.0000\n O O44 1.0 0.169678 0.739136 0.664906 1.0000\n O O45 1.0 0.120798 0.9525889999999999 0.135378 1.0000\n O O46 1.0 0.8817349999999998 0.463538 0.859283 1.0000\n O O47 1.0 0.787004 0.452052 0.603882 1.0000\n O O48 1.0 0.8792019999999999 0.047411 0.864622 1.0000\n Ar Ar1 1.0 0.555244342 0.584067612 0.268171088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62c2b24e-b9dc-44ca-8cd8-7c16a5b8e8d4", "mp_id": "mp-756311", "action_prompt": "Insert a Lr atom in the line between atoms at indices 0 and 22, and the inserted atom must be 4.07 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4Sn4O16\n_chemical_formula_sum \"Li4 Fe4 Sn4 O16\"\n_cell_length_a 6.06921841\n_cell_length_b 6.316308\n_cell_length_c 8.747379999999998\n_cell_angle_alpha 90.00000655\n_cell_angle_beta 90.00000292\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.25 0.128372 1.0000\n Li Li2 1.0 0.4999999999999999 0.7500000000000002 0.628372 1.0000\n Li Li3 1.0 0.0 0.7500000000000002 0.871628 1.0000\n Li Li4 1.0 0.4999999999999999 0.25 0.371628 1.0000\n Fe Fe1 1.0 0.7499999999999998 0.25 0.7500000000000001 1.0000\n Fe Fe2 1.0 0.25 0.25 0.7500000000000001 1.0000\n Fe Fe3 1.0 0.25 0.7500000000000002 0.25 1.0000\n Fe Fe4 1.0 0.7499999999999998 0.7500000000000002 0.25 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sn Sn3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.529019 0.261961 1.0000\n O O2 1.0 0.4999999999999999 0.029019000000000007 0.761961 1.0000\n O O3 1.0 0.0 0.9709820000000001 0.261961 1.0000\n O O4 1.0 0.4999999999999999 0.4709820000000002 0.761961 1.0000\n O O5 1.0 0.0 0.029018 0.738039 1.0000\n O O6 1.0 0.4999999999999999 0.529018 0.238039 1.0000\n O O7 1.0 0.0 0.47098100000000015 0.738039 1.0000\n O O8 1.0 0.4999999999999999 0.9709810000000001 0.238039 1.0000\n O O9 1.0 0.23208199999999998 0.7500000000000002 0.4894530000000001 1.0000\n O O10 1.0 0.732082 0.25 0.989453 1.0000\n O O11 1.0 0.767918 0.7500000000000002 0.4894530000000001 1.0000\n O O12 1.0 0.267918 0.25 0.989453 1.0000\n O O13 1.0 0.767918 0.25 0.510547 1.0000\n O O14 1.0 0.267918 0.7500000000000002 0.010547 1.0000\n O O15 1.0 0.23208199999999998 0.25 0.510547 1.0000\n O O16 1.0 0.732082 0.7500000000000002 0.010547 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4Sn4O16Lr\n_chemical_formula_sum \"Li4 Fe4 Sn4 O16 Lr1\"\n_cell_length_a 6.06921841\n_cell_length_b 6.316308\n_cell_length_c 8.747379999999998\n_cell_angle_alpha 90.00000655\n_cell_angle_beta 90.00000292\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.25 0.128372 1.0000\n Li Li2 1.0 0.4999999999999999 0.7500000000000002 0.628372 1.0000\n Li Li3 1.0 0.0 0.7500000000000002 0.871628 1.0000\n Li Li4 1.0 0.4999999999999999 0.25 0.371628 1.0000\n Fe Fe1 1.0 0.7499999999999998 0.25 0.7500000000000001 1.0000\n Fe Fe2 1.0 0.25 0.25 0.7500000000000001 1.0000\n Fe Fe3 1.0 0.25 0.7500000000000002 0.25 1.0000\n Fe Fe4 1.0 0.7499999999999998 0.7500000000000002 0.25 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sn Sn3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Sn Sn4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0 0.529019 0.261961 1.0000\n O O2 1.0 0.4999999999999999 0.029019000000000007 0.761961 1.0000\n O O3 1.0 0.0 0.9709820000000001 0.261961 1.0000\n O O4 1.0 0.4999999999999999 0.4709820000000002 0.761961 1.0000\n O O5 1.0 0.0 0.029018 0.738039 1.0000\n O O6 1.0 0.4999999999999999 0.529018 0.238039 1.0000\n O O7 1.0 0.0 0.47098100000000015 0.738039 1.0000\n O O8 1.0 0.4999999999999999 0.9709810000000001 0.238039 1.0000\n O O9 1.0 0.23208199999999998 0.7500000000000002 0.4894530000000001 1.0000\n O O10 1.0 0.732082 0.25 0.989453 1.0000\n O O11 1.0 0.767918 0.7500000000000002 0.4894530000000001 1.0000\n O O12 1.0 0.267918 0.25 0.989453 1.0000\n O O13 1.0 0.767918 0.25 0.510547 1.0000\n O O14 1.0 0.267918 0.7500000000000002 0.010547 1.0000\n O O15 1.0 0.23208199999999998 0.25 0.510547 1.0000\n O O16 1.0 0.732082 0.7500000000000002 0.010547 1.0000\n Lr Lr1 1.0 0.48378834000000004 0.5650000000000001 0.35585303 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84dee1fe-a493-4a73-8853-3193176e4f5a", "mp_id": "mp-1103771", "action_prompt": "Insert a U atom in the line between atoms at indices 6 and 26, and the inserted atom must be 1.37 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Li4Mn2V4O16\n_chemical_formula_sum \"Ba2 Li4 Mn2 V4 O16\"\n_cell_length_a 5.35145904\n_cell_length_b 9.1378704\n_cell_length_c 9.12853731\n_cell_angle_alpha 61.04528758000001\n_cell_angle_beta 72.95561526\n_cell_angle_gamma 73.00019055999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7501860000000001 0.250086 0.249791 1.0000\n Ba Ba2 1.0 0.24995600000000012 0.750113 0.7498889999999997 1.0000\n Li Li1 1.0 0.618609 0.714405 0.04812399999999998 1.0000\n Li Li2 1.0 0.11874199999999996 0.214406 0.548075 1.0000\n Li Li3 1.0 0.3812289999999999 0.2856150000000003 0.9519309999999996 1.0000\n Li Li4 1.0 0.881313 0.7856140000000001 0.4518809999999998 1.0000\n Mn Mn1 1.0 0.5009199999999999 0.499713 0.500182 1.0000\n Mn Mn2 1.0 0.9995599999999998 2.6000000000033297e-05 0.999823 1.0000\n V V1 1.0 0.126665 0.539702 0.207049 1.0000\n V V2 1.0 0.626591 0.03968800000000001 0.707027 1.0000\n V V3 1.0 0.873388 0.4603380000000001 0.793004 1.0000\n V V4 1.0 0.37328399999999995 0.9602810000000002 0.29299899999999995 1.0000\n O O1 1.0 0.243798 0.423295 0.090188 1.0000\n O O2 1.0 0.7437679999999999 0.923289 0.590211 1.0000\n O O3 1.0 0.756211 0.576719 0.909801 1.0000\n O O4 1.0 0.2561689999999999 0.07672199999999998 0.409853 1.0000\n O O5 1.0 0.7745390000000002 0.26211700000000016 0.922452 1.0000\n O O6 1.0 0.2746200000000001 0.762082 0.422481 1.0000\n O O7 1.0 0.22051800000000005 0.4416380000000002 0.7428419999999997 1.0000\n O O8 1.0 0.7204120000000002 0.941626 0.242897 1.0000\n O O9 1.0 0.7285879999999999 0.574745 0.609876 1.0000\n O O10 1.0 0.22849500000000003 0.07468300000000001 0.10993 1.0000\n O O11 1.0 0.22520199999999999 0.7379270000000001 0.077499 1.0000\n O O12 1.0 0.7254660000000002 0.23784200000000016 0.5775879999999997 1.0000\n O O13 1.0 0.7794559999999998 0.5583650000000001 0.25717199999999985 1.0000\n O O14 1.0 0.2794240000000001 0.058372000000000146 0.7571809999999997 1.0000\n O O15 1.0 0.27149800000000024 0.42532400000000004 0.3901149999999998 1.0000\n O O16 1.0 0.7713910000000003 0.925267 0.890138 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Li4Mn2V4O16U\n_chemical_formula_sum \"Ba2 Li4 Mn2 V4 O16 U1\"\n_cell_length_a 5.35145904\n_cell_length_b 9.1378704\n_cell_length_c 9.12853731\n_cell_angle_alpha 61.04528758000001\n_cell_angle_beta 72.95561526\n_cell_angle_gamma 73.00019055999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7501860000000001 0.250086 0.249791 1.0000\n Ba Ba2 1.0 0.24995600000000012 0.750113 0.7498889999999997 1.0000\n Li Li1 1.0 0.618609 0.714405 0.04812399999999998 1.0000\n Li Li2 1.0 0.11874199999999996 0.214406 0.548075 1.0000\n Li Li3 1.0 0.3812289999999999 0.2856150000000003 0.9519309999999996 1.0000\n Li Li4 1.0 0.881313 0.7856140000000001 0.4518809999999998 1.0000\n Mn Mn1 1.0 0.5009199999999999 0.499713 0.500182 1.0000\n Mn Mn2 1.0 0.9995599999999998 2.6000000000033297e-05 0.999823 1.0000\n V V1 1.0 0.126665 0.539702 0.207049 1.0000\n V V2 1.0 0.626591 0.03968800000000001 0.707027 1.0000\n V V3 1.0 0.873388 0.4603380000000001 0.793004 1.0000\n V V4 1.0 0.37328399999999995 0.9602810000000002 0.29299899999999995 1.0000\n O O1 1.0 0.243798 0.423295 0.090188 1.0000\n O O2 1.0 0.7437679999999999 0.923289 0.590211 1.0000\n O O3 1.0 0.756211 0.576719 0.909801 1.0000\n O O4 1.0 0.2561689999999999 0.07672199999999998 0.409853 1.0000\n O O5 1.0 0.7745390000000002 0.26211700000000016 0.922452 1.0000\n O O6 1.0 0.2746200000000001 0.762082 0.422481 1.0000\n O O7 1.0 0.22051800000000005 0.4416380000000002 0.7428419999999997 1.0000\n O O8 1.0 0.7204120000000002 0.941626 0.242897 1.0000\n O O9 1.0 0.7285879999999999 0.574745 0.609876 1.0000\n O O10 1.0 0.22849500000000003 0.07468300000000001 0.10993 1.0000\n O O11 1.0 0.22520199999999999 0.7379270000000001 0.077499 1.0000\n O O12 1.0 0.7254660000000002 0.23784200000000016 0.5775879999999997 1.0000\n O O13 1.0 0.7794559999999998 0.5583650000000001 0.25717199999999985 1.0000\n O O14 1.0 0.2794240000000001 0.058372000000000146 0.7571809999999997 1.0000\n O O15 1.0 0.27149800000000024 0.42532400000000004 0.3901149999999998 1.0000\n O O16 1.0 0.7713910000000003 0.925267 0.890138 1.0000\n U U1 1.0 0.3582195160000001 0.4534430420000001 0.43172032599999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5a4593f-dc2d-48e5-afa3-815be2317559", "mp_id": "mp-753244", "action_prompt": "Insert a Hf atom in the line between atoms at indices 7 and 3, and the inserted atom must be 2.09 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4F18\n_chemical_formula_sum \"Li2 Mn4 F18\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4F18Hf\n_chemical_formula_sum \"Li2 Mn4 F18 Hf1\"\n_cell_length_a 5.222341\n_cell_length_b 5.26049537\n_cell_length_c 14.59818153\n_cell_angle_alpha 92.04736841\n_cell_angle_beta 93.58591976000001\n_cell_angle_gamma 118.71798806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7120960000000002 0.025030000000000018 0.4595020000000002 1.0000\n Li Li2 1.0 0.5400470000000002 0.21638600000000002 0.9620700000000003 1.0000\n Mn Mn1 1.0 0.17249900000000007 0.172077 0.155257 1.0000\n Mn Mn2 1.0 0.6720500000000004 0.6765040000000001 0.6563180000000003 1.0000\n Mn Mn3 1.0 0.3354650000000001 0.3144120000000001 0.33927500000000016 1.0000\n Mn Mn4 1.0 0.818718 0.838855 0.8400260000000004 1.0000\n F F1 1.0 0.23181700000000002 0.969901 0.261396 1.0000\n F F2 1.0 0.6483550000000001 0.314997 0.397656 1.0000\n F F3 1.0 0.13542700000000002 0.416691 0.084077 1.0000\n F F4 1.0 0.589338 0.888164 0.5783310000000002 1.0000\n F F5 1.0 0.428211 0.667773 0.388703 1.0000\n F F6 1.0 0.5251770000000001 0.473401 0.2315230000000001 1.0000\n F F7 1.0 0.012610000000000001 0.282423 0.258473 1.0000\n F F8 1.0 0.838059 0.87306 0.113418 1.0000\n F F9 1.0 0.3919190000000001 0.09745500000000001 0.08069200000000004 1.0000\n F F10 1.0 0.9718370000000001 0.029286000000000065 0.7315680000000002 1.0000\n F F11 1.0 0.9233690000000001 0.648518 0.587949 1.0000\n F F12 1.0 0.09969800000000002 0.12150000000000001 0.4257810000000001 1.0000\n F F13 1.0 0.1788419999999999 0.935492 0.8899320000000003 1.0000\n F F14 1.0 0.37584900000000004 0.34146499999999996 0.614603 1.0000\n F F15 1.0 0.6302120000000001 0.6017160000000001 0.9270670000000003 1.0000\n F F16 1.0 0.789218 0.521414 0.761529 1.0000\n F F17 1.0 0.46765200000000007 0.731121 0.76101 1.0000\n F F18 1.0 0.8180260000000003 0.14633300000000005 0.8969410000000002 1.0000\n Hf Hf1 1.0 0.6603446700000003 0.49791954200000005 0.5285389720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33908657-c7b8-4d43-8a26-ebd37205da86", "mp_id": "mp-1666930", "action_prompt": "Insert a Ho atom in the line between atoms at indices 4 and 32, and the inserted atom must be 1.42 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20\n_chemical_formula_sum \"Li10 Cr4 Co6 O20\"\n_cell_length_a 5.0762398\n_cell_length_b 7.80439641\n_cell_length_c 10.159901889999999\n_cell_angle_alpha 109.30855762999998\n_cell_angle_beta 99.45585543000001\n_cell_angle_gamma 70.65727478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006180000000000006 0.504245 0.250136 1.0000\n Li Li2 1.0 0.998993 0.502325 0.751099 1.0000\n Li Li3 1.0 0.5014719999999998 0.41709500000000016 0.10497200000000001 1.0000\n Li Li4 1.0 0.4957229999999999 0.413982 0.602508 1.0000\n Li Li5 1.0 0.4907290000000001 0.588526 0.392266 1.0000\n Li Li6 1.0 0.5001899999999997 0.5858890000000002 0.8993769999999999 1.0000\n Li Li7 1.0 0.511727 0.782297 0.203379 1.0000\n Li Li8 1.0 0.5139899999999998 0.7876410000000003 0.698304 1.0000\n Li Li9 1.0 0.492354 0.21247700000000005 0.302255 1.0000\n Li Li10 1.0 0.48484099999999997 0.2131040000000001 0.798128 1.0000\n Cr Cr1 1.0 0.005325999999999817 0.6945980000000004 0.05533400000000001 1.0000\n Cr Cr2 1.0 0.999853000000001 0.696345 0.547068 1.0000\n Cr Cr3 1.0 0.999282 0.3031330000000001 0.449844 1.0000\n Cr Cr4 1.0 0.0007240000000000151 0.303925 0.949275 1.0000\n Co Co1 1.0 0.49971100000000007 0.998672 0.497437 1.0000\n Co Co2 1.0 0.5021040000000001 0.998295 0.000945 1.0000\n Co Co3 1.0 0.999252 0.898756 0.350438 1.0000\n Co Co4 1.0 0.009549999999999854 0.8885920000000003 0.845444 1.0000\n Co Co5 1.0 0.993513 0.109725 0.156595 1.0000\n Co Co6 1.0 0.9873339999999999 0.11439599999999998 0.655401 1.0000\n O O1 1.0 0.23332099999999983 0.8593920000000003 0.026829999999999996 1.0000\n O O2 1.0 0.23221899999999998 0.866494 0.517637 1.0000\n O O3 1.0 0.7570370000000001 0.132643 0.472756 1.0000\n O O4 1.0 0.7710729999999999 0.1378450000000001 0.9728460000000001 1.0000\n O O5 1.0 0.7709079999999998 0.9458640000000004 0.178956 1.0000\n O O6 1.0 0.75045 0.947876 0.661437 1.0000\n O O7 1.0 0.237831 0.04395500000000001 0.335194 1.0000\n O O8 1.0 0.240394 0.05067199999999996 0.82802 1.0000\n O O9 1.0 0.7707719999999998 0.5445070000000003 0.07006 1.0000\n O O10 1.0 0.767352 0.548368 0.567269 1.0000\n O O11 1.0 0.23196900000000006 0.45007300000000006 0.43013700000000005 1.0000\n O O12 1.0 0.23227899999999996 0.4527730000000001 0.9306739999999999 1.0000\n O O13 1.0 0.26002099999999995 0.22977500000000003 0.11215500000000002 1.0000\n O O14 1.0 0.25211 0.229527 0.61007 1.0000\n O O15 1.0 0.7573100000000001 0.773139 0.384941 1.0000\n O O16 1.0 0.744274 0.768846 0.8902989999999998 1.0000\n O O17 1.0 0.22925599999999982 0.6675120000000003 0.229784 1.0000\n O O18 1.0 0.225437 0.6691 0.72541 1.0000\n O O19 1.0 0.7740959999999999 0.3318 0.272357 1.0000\n O O20 1.0 0.769046 0.335824 0.772963 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20Ho\n_chemical_formula_sum \"Li10 Cr4 Co6 O20 Ho1\"\n_cell_length_a 5.0762398\n_cell_length_b 7.80439641\n_cell_length_c 10.159901889999999\n_cell_angle_alpha 109.30855762999998\n_cell_angle_beta 99.45585543000001\n_cell_angle_gamma 70.65727478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.006180000000000006 0.504245 0.250136 1.0000\n Li Li2 1.0 0.998993 0.502325 0.751099 1.0000\n Li Li3 1.0 0.5014719999999998 0.41709500000000016 0.10497200000000001 1.0000\n Li Li4 1.0 0.4957229999999999 0.413982 0.602508 1.0000\n Li Li5 1.0 0.4907290000000001 0.588526 0.392266 1.0000\n Li Li6 1.0 0.5001899999999997 0.5858890000000002 0.8993769999999999 1.0000\n Li Li7 1.0 0.511727 0.782297 0.203379 1.0000\n Li Li8 1.0 0.5139899999999998 0.7876410000000003 0.698304 1.0000\n Li Li9 1.0 0.492354 0.21247700000000005 0.302255 1.0000\n Li Li10 1.0 0.48484099999999997 0.2131040000000001 0.798128 1.0000\n Cr Cr1 1.0 0.005325999999999817 0.6945980000000004 0.05533400000000001 1.0000\n Cr Cr2 1.0 0.999853000000001 0.696345 0.547068 1.0000\n Cr Cr3 1.0 0.999282 0.3031330000000001 0.449844 1.0000\n Cr Cr4 1.0 0.0007240000000000151 0.303925 0.949275 1.0000\n Co Co1 1.0 0.49971100000000007 0.998672 0.497437 1.0000\n Co Co2 1.0 0.5021040000000001 0.998295 0.000945 1.0000\n Co Co3 1.0 0.999252 0.898756 0.350438 1.0000\n Co Co4 1.0 0.009549999999999854 0.8885920000000003 0.845444 1.0000\n Co Co5 1.0 0.993513 0.109725 0.156595 1.0000\n Co Co6 1.0 0.9873339999999999 0.11439599999999998 0.655401 1.0000\n O O1 1.0 0.23332099999999983 0.8593920000000003 0.026829999999999996 1.0000\n O O2 1.0 0.23221899999999998 0.866494 0.517637 1.0000\n O O3 1.0 0.7570370000000001 0.132643 0.472756 1.0000\n O O4 1.0 0.7710729999999999 0.1378450000000001 0.9728460000000001 1.0000\n O O5 1.0 0.7709079999999998 0.9458640000000004 0.178956 1.0000\n O O6 1.0 0.75045 0.947876 0.661437 1.0000\n O O7 1.0 0.237831 0.04395500000000001 0.335194 1.0000\n O O8 1.0 0.240394 0.05067199999999996 0.82802 1.0000\n O O9 1.0 0.7707719999999998 0.5445070000000003 0.07006 1.0000\n O O10 1.0 0.767352 0.548368 0.567269 1.0000\n O O11 1.0 0.23196900000000006 0.45007300000000006 0.43013700000000005 1.0000\n O O12 1.0 0.23227899999999996 0.4527730000000001 0.9306739999999999 1.0000\n O O13 1.0 0.26002099999999995 0.22977500000000003 0.11215500000000002 1.0000\n O O14 1.0 0.25211 0.229527 0.61007 1.0000\n O O15 1.0 0.7573100000000001 0.773139 0.384941 1.0000\n O O16 1.0 0.744274 0.768846 0.8902989999999998 1.0000\n O O17 1.0 0.22925599999999982 0.6675120000000003 0.229784 1.0000\n O O18 1.0 0.225437 0.6691 0.72541 1.0000\n O O19 1.0 0.7740959999999999 0.3318 0.272357 1.0000\n O O20 1.0 0.769046 0.335824 0.772963 1.0000\n Ho Ho1 1.0 0.400060756 0.447536857 0.28218237700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9934a7d9-c96f-422c-b483-aae5b2d4ca5f", "mp_id": "mp-1228395", "action_prompt": "Insert a Na atom in the line between atoms at indices 34 and 37, and the inserted atom must be 2.03 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Sm3AlCu8O20\n_chemical_formula_sum \"Ba6 Sm3 Al1 Cu8 O20\"\n_cell_length_a 5.546785\n_cell_length_b 8.674801310000001\n_cell_length_c 12.67449835\n_cell_angle_alpha 74.32509264\n_cell_angle_beta 77.78694691\n_cell_angle_gamma 73.28461105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.937601 0.437598 0.187215 1.0000\n Ba Ba2 1.0 0.610618 0.10571 0.19163600000000003 1.0000\n Ba Ba3 1.0 0.2616050000000001 0.766529 0.191681 1.0000\n Ba Ba4 1.0 0.738395 0.233471 0.808319 1.0000\n Ba Ba5 1.0 0.38938199999999995 0.8942899999999999 0.808364 1.0000\n Ba Ba6 1.0 0.06239899999999998 0.562402 0.8127850000000001 1.0000\n Sm Sm1 1.0 0.833612 0.333269 0.49924200000000013 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm3 1.0 0.166388 0.666731 0.500758 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.7122400000000002 0.714038 0.358034 1.0000\n Cu Cu2 1.0 0.38052199999999997 0.38060000000000005 0.35854 1.0000\n Cu Cu3 1.0 0.04940400000000002 0.047332 0.357428 1.0000\n Cu Cu4 1.0 0.619478 0.6194 0.64146 1.0000\n Cu Cu5 1.0 0.2877600000000001 0.285962 0.641966 1.0000\n Cu Cu6 1.0 0.9505959999999999 0.9526679999999998 0.642572 1.0000\n Cu Cu7 1.0 0.8667659999999999 0.8150640000000001 0.999985 1.0000\n Cu Cu8 1.0 0.133234 0.184936 1.5000000000000002e-05 1.0000\n O O1 1.0 0.757274 0.79329 0.15016 1.0000\n O O2 1.0 0.45002 0.449973 0.150128 1.0000\n O O3 1.0 0.14245300000000002 0.106619 0.150298 1.0000\n O O4 1.0 0.5499800000000001 0.550027 0.849872 1.0000\n O O5 1.0 0.24272599999999994 0.20671 0.8498400000000002 1.0000\n O O6 1.0 0.857547 0.893381 0.849702 1.0000\n O O7 1.0 0.540234 0.540346 0.37744400000000006 1.0000\n O O8 1.0 0.20828 0.20810500000000004 0.377294 1.0000\n O O9 1.0 0.8740690000000008 0.8741120000000001 0.377382 1.0000\n O O10 1.0 0.04215999999999998 0.542673 0.3735 1.0000\n O O11 1.0 0.7087860000000001 0.20869 0.373152 1.0000\n O O12 1.0 0.37519499999999995 0.8746490000000001 0.375246 1.0000\n O O13 1.0 0.45976599999999995 0.45965400000000006 0.622556 1.0000\n O O14 1.0 0.12593099999999996 0.125888 0.622618 1.0000\n O O15 1.0 0.79172 0.791895 0.622706 1.0000\n O O16 1.0 0.95784 0.457327 0.6265 1.0000\n O O17 1.0 0.624805 0.125351 0.624754 1.0000\n O O18 1.0 0.291214 0.7913100000000001 0.626848 1.0000\n O O19 1.0 0.19133200000000003 0.657459 1.7e-05 1.0000\n O O20 1.0 0.808668 0.34254099999999993 0.999983 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Sm3AlCu8O20Na\n_chemical_formula_sum \"Ba6 Sm3 Al1 Cu8 O20 Na1\"\n_cell_length_a 5.546785\n_cell_length_b 8.674801310000001\n_cell_length_c 12.67449835\n_cell_angle_alpha 74.32509264\n_cell_angle_beta 77.78694691\n_cell_angle_gamma 73.28461105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.937601 0.437598 0.187215 1.0000\n Ba Ba2 1.0 0.610618 0.10571 0.19163600000000003 1.0000\n Ba Ba3 1.0 0.2616050000000001 0.766529 0.191681 1.0000\n Ba Ba4 1.0 0.738395 0.233471 0.808319 1.0000\n Ba Ba5 1.0 0.38938199999999995 0.8942899999999999 0.808364 1.0000\n Ba Ba6 1.0 0.06239899999999998 0.562402 0.8127850000000001 1.0000\n Sm Sm1 1.0 0.833612 0.333269 0.49924200000000013 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Sm Sm3 1.0 0.166388 0.666731 0.500758 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.7122400000000002 0.714038 0.358034 1.0000\n Cu Cu2 1.0 0.38052199999999997 0.38060000000000005 0.35854 1.0000\n Cu Cu3 1.0 0.04940400000000002 0.047332 0.357428 1.0000\n Cu Cu4 1.0 0.619478 0.6194 0.64146 1.0000\n Cu Cu5 1.0 0.2877600000000001 0.285962 0.641966 1.0000\n Cu Cu6 1.0 0.9505959999999999 0.9526679999999998 0.642572 1.0000\n Cu Cu7 1.0 0.8667659999999999 0.8150640000000001 0.999985 1.0000\n Cu Cu8 1.0 0.133234 0.184936 1.5000000000000002e-05 1.0000\n O O1 1.0 0.757274 0.79329 0.15016 1.0000\n O O2 1.0 0.45002 0.449973 0.150128 1.0000\n O O3 1.0 0.14245300000000002 0.106619 0.150298 1.0000\n O O4 1.0 0.5499800000000001 0.550027 0.849872 1.0000\n O O5 1.0 0.24272599999999994 0.20671 0.8498400000000002 1.0000\n O O6 1.0 0.857547 0.893381 0.849702 1.0000\n O O7 1.0 0.540234 0.540346 0.37744400000000006 1.0000\n O O8 1.0 0.20828 0.20810500000000004 0.377294 1.0000\n O O9 1.0 0.8740690000000008 0.8741120000000001 0.377382 1.0000\n O O10 1.0 0.04215999999999998 0.542673 0.3735 1.0000\n O O11 1.0 0.7087860000000001 0.20869 0.373152 1.0000\n O O12 1.0 0.37519499999999995 0.8746490000000001 0.375246 1.0000\n O O13 1.0 0.45976599999999995 0.45965400000000006 0.622556 1.0000\n O O14 1.0 0.12593099999999996 0.125888 0.622618 1.0000\n O O15 1.0 0.79172 0.791895 0.622706 1.0000\n O O16 1.0 0.95784 0.457327 0.6265 1.0000\n O O17 1.0 0.624805 0.125351 0.624754 1.0000\n O O18 1.0 0.291214 0.7913100000000001 0.626848 1.0000\n O O19 1.0 0.19133200000000003 0.657459 1.7e-05 1.0000\n O O20 1.0 0.808668 0.34254099999999993 0.999983 1.0000\n Na Na1 1.0 0.6876861460000001 0.19962997999999998 0.753082318 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93d99587-c1bb-4d8b-854e-c8cc87b40d4e", "mp_id": "mp-1247447", "action_prompt": "Insert a Sc atom in the line between atoms at indices 1 and 9, and the inserted atom must be 2.70 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sc3MnS8\n_chemical_formula_sum \"Mg2 Sc3 Mn1 S8\"\n_cell_length_a 7.52845767\n_cell_length_b 7.47838708\n_cell_length_c 7.53267421\n_cell_angle_alpha 59.84947479\n_cell_angle_beta 59.87627726\n_cell_angle_gamma 59.906511939999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8751269999999997 0.8744400000000003 0.8753370000000001 1.0000\n Mg Mg2 1.0 0.12488899999999999 0.125567 0.12463400000000004 1.0000\n Sc Sc1 1.0 0.5000559999999997 0.4999480000000002 0.500003 1.0000\n Sc Sc2 1.0 0.5000509999999999 0.49999400000000005 3.3e-05 1.0000\n Sc Sc3 1.0 0.999997 0.500006 0.4999560000000001 1.0000\n Mn Mn1 1.0 0.4998830000000001 0.999986 0.500145 1.0000\n S S1 1.0 0.7365179999999993 0.7505279999999999 0.7363730000000004 1.0000\n S S2 1.0 0.264336 0.24828599999999995 0.7226730000000001 1.0000\n S S3 1.0 0.25809100000000007 0.726632 0.257794 1.0000\n S S4 1.0 0.7222789999999998 0.247703 0.264872 1.0000\n S S5 1.0 0.7419009999999998 0.27337300000000014 0.742177 1.0000\n S S6 1.0 0.27772599999999986 0.7523090000000002 0.735091 1.0000\n S S7 1.0 0.263492 0.24949 0.2635950000000001 1.0000\n S S8 1.0 0.73566 0.7517320000000001 0.277319 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sc3MnS8Sc\n_chemical_formula_sum \"Mg2 Sc4 Mn1 S8\"\n_cell_length_a 7.52845767\n_cell_length_b 7.47838708\n_cell_length_c 7.53267421\n_cell_angle_alpha 59.84947479\n_cell_angle_beta 59.87627726\n_cell_angle_gamma 59.906511939999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8751269999999997 0.8744400000000003 0.8753370000000001 1.0000\n Mg Mg2 1.0 0.12488899999999999 0.125567 0.12463400000000004 1.0000\n Sc Sc1 1.0 0.5000559999999997 0.4999480000000002 0.500003 1.0000\n Sc Sc2 1.0 0.5000509999999999 0.49999400000000005 3.3e-05 1.0000\n Sc Sc3 1.0 0.999997 0.500006 0.4999560000000001 1.0000\n Mn Mn1 1.0 0.4998830000000001 0.999986 0.500145 1.0000\n S S1 1.0 0.7365179999999993 0.7505279999999999 0.7363730000000004 1.0000\n S S2 1.0 0.264336 0.24828599999999995 0.7226730000000001 1.0000\n S S3 1.0 0.25809100000000007 0.726632 0.257794 1.0000\n S S4 1.0 0.7222789999999998 0.247703 0.264872 1.0000\n S S5 1.0 0.7419009999999998 0.27337300000000014 0.742177 1.0000\n S S6 1.0 0.27772599999999986 0.7523090000000002 0.735091 1.0000\n S S7 1.0 0.263492 0.24949 0.2635950000000001 1.0000\n S S8 1.0 0.73566 0.7517320000000001 0.277319 1.0000\n Sc Sc4 1.0 0.40984402999999986 0.183825872 0.191527526 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7ba1d82-86b0-4f8b-b61b-e75107a15cb7", "mp_id": "mp-1176871", "action_prompt": "Insert a Fl atom in the line between atoms at indices 70 and 78, and the inserted atom must be 2.91 angstrom from atom at 70 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14V6P16O58\n_chemical_formula_sum \"Li14 V6 P16 O58\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14V6P16O58Fl\n_chemical_formula_sum \"Li14 V6 P16 O58 Fl1\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n Fl Fl1 1.0 0.2889913324100001 0.5775376557799998 0.24022552172999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d69b997-1796-40dd-8cec-04a758cb4c78", "mp_id": "mp-572465", "action_prompt": "Insert a Ra atom in the line between atoms at indices 17 and 38, and the inserted atom must be 1.15 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24\n_chemical_formula_sum \"Cr4 Cu4 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24Ra\n_chemical_formula_sum \"Cr4 Cu4 P8 S24 Ra1\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n Ra Ra1 1.0 0.7755406600000001 0.13948527399999971 0.7844171020000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c1e260a-84c8-4807-b271-fa2ba1e83acf", "mp_id": "mp-1233509", "action_prompt": "Insert a As atom in the line between atoms at indices 19 and 8, and the inserted atom must be 1.95 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaSm4Tm4O12\n_chemical_formula_sum \"Ca1 Sm4 Tm4 O12\"\n_cell_length_a 6.15719197\n_cell_length_b 8.540944\n_cell_length_c 5.87282362\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.73624520999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.744107 0.25 0.087361 1.0000\n Sm Sm1 1.0 0.172192 0.25 0.918978 1.0000\n Sm Sm2 1.0 0.426482 0.75 0.457594 1.0000\n Sm Sm3 1.0 0.556159 0.25 0.566905 1.0000\n Sm Sm4 1.0 0.942842 0.75 0.014342 1.0000\n Tm Tm1 1.0 0.9878579999999999 0.9947229999999999 0.501025 1.0000\n Tm Tm2 1.0 0.9878579999999999 0.505277 0.501025 1.0000\n Tm Tm3 1.0 0.485094 0.9691620000000001 0.9829280000000001 1.0000\n Tm Tm4 1.0 0.485094 0.530838 0.9829280000000001 1.0000\n O O1 1.0 0.059086 0.75 0.639129 1.0000\n O O2 1.0 0.19564999999999996 0.58418 0.19322500000000004 1.0000\n O O3 1.0 0.19564999999999996 0.9158199999999999 0.19322500000000004 1.0000\n O O4 1.0 0.303064 0.45184699999999994 0.673598 1.0000\n O O5 1.0 0.303064 0.048153 0.673598 1.0000\n O O6 1.0 0.401458 0.25 0.20851799999999998 1.0000\n O O7 1.0 0.565171 0.75 0.8310940000000001 1.0000\n O O8 1.0 0.695251 0.92156 0.284743 1.0000\n O O9 1.0 0.695251 0.57844 0.284743 1.0000\n O O10 1.0 0.8102220000000001 0.057797999999999995 0.822214 1.0000\n O O11 1.0 0.8102220000000001 0.442202 0.822214 1.0000\n O O12 1.0 0.917808 0.25 0.423113 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaSm4Tm4O12As\n_chemical_formula_sum \"Ca1 Sm4 Tm4 O12 As1\"\n_cell_length_a 6.15719197\n_cell_length_b 8.540944\n_cell_length_c 5.87282362\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.73624520999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.744107 0.25 0.087361 1.0000\n Sm Sm1 1.0 0.172192 0.25 0.918978 1.0000\n Sm Sm2 1.0 0.426482 0.75 0.457594 1.0000\n Sm Sm3 1.0 0.556159 0.25 0.566905 1.0000\n Sm Sm4 1.0 0.942842 0.75 0.014342 1.0000\n Tm Tm1 1.0 0.9878579999999999 0.9947229999999999 0.501025 1.0000\n Tm Tm2 1.0 0.9878579999999999 0.505277 0.501025 1.0000\n Tm Tm3 1.0 0.485094 0.9691620000000001 0.9829280000000001 1.0000\n Tm Tm4 1.0 0.485094 0.530838 0.9829280000000001 1.0000\n O O1 1.0 0.059086 0.75 0.639129 1.0000\n O O2 1.0 0.19564999999999996 0.58418 0.19322500000000004 1.0000\n O O3 1.0 0.19564999999999996 0.9158199999999999 0.19322500000000004 1.0000\n O O4 1.0 0.303064 0.45184699999999994 0.673598 1.0000\n O O5 1.0 0.303064 0.048153 0.673598 1.0000\n O O6 1.0 0.401458 0.25 0.20851799999999998 1.0000\n O O7 1.0 0.565171 0.75 0.8310940000000001 1.0000\n O O8 1.0 0.695251 0.92156 0.284743 1.0000\n O O9 1.0 0.695251 0.57844 0.284743 1.0000\n O O10 1.0 0.8102220000000001 0.057797999999999995 0.822214 1.0000\n O O11 1.0 0.8102220000000001 0.442202 0.822214 1.0000\n O O12 1.0 0.917808 0.25 0.423113 1.0000\n As As1 1.0 0.5410160159999999 0.515592608 0.9552851920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b16b2c32-8461-45be-9fc1-7504bc34d329", "mp_id": "mp-1209044", "action_prompt": "Insert a Ge atom in the line between atoms at indices 17 and 12, and the inserted atom must be 1.11 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc20Sb12\n_chemical_formula_sum \"Sc20 Sb12\"\n_cell_length_a 7.61616863\n_cell_length_b 8.76414466\n_cell_length_c 11.17943473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00107002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.02731474 0.25 0.51044292 1.0000\n Sc Sc2 1.0 0.9726849999999997 0.75 0.4895466 1.0000\n Sc Sc3 1.0 0.4726891699999999 0.75 0.01045062 1.0000\n Sc Sc4 1.0 0.52730549 0.25 0.98955751 1.0000\n Sc Sc5 1.0 0.3532250599999998 0.25 0.28378104 1.0000\n Sc Sc6 1.0 0.6467767 0.75 0.71621334 1.0000\n Sc Sc7 1.0 0.14676482999999993 0.75 0.7838204900000001 1.0000\n Sc Sc8 1.0 0.8532323199999997 0.25 0.21617875 1.0000\n Sc Sc9 1.0 0.18613788 0.25 0.77863348 1.0000\n Sc Sc10 1.0 0.8138580799999997 0.75 0.22136817 1.0000\n Sc Sc11 1.0 0.31385688 0.75 0.2786012 1.0000\n Sc Sc12 1.0 0.6861397599999997 0.25 0.7213942 1.0000\n Sc Sc13 1.0 0.19777405999999992 0.06177637999999999 0.06136051 1.0000\n Sc Sc14 1.0 0.80222337 0.93822448 0.93865316 1.0000\n Sc Sc15 1.0 0.30222983 0.9382267299999999 0.56135857 1.0000\n Sc Sc16 1.0 0.80222337 0.56177552 0.93865316 1.0000\n Sc Sc17 1.0 0.6977679499999997 0.061771759999999995 0.4386259 1.0000\n Sc Sc18 1.0 0.19777405999999992 0.43822362 0.06136051 1.0000\n Sc Sc19 1.0 0.6977679499999997 0.43822824 0.4386259 1.0000\n Sc Sc20 1.0 0.30222983 0.56177327 0.56135857 1.0000\n Sb Sb1 1.0 0.41465256999999983 0.25 0.53803526 1.0000\n Sb Sb2 1.0 0.5853608699999997 0.75 0.46197768 1.0000\n Sb Sb3 1.0 0.08536001999999995 0.75 0.03803056 1.0000\n Sb Sb4 1.0 0.9146488199999997 0.25 0.96197951 1.0000\n Sb Sb5 1.0 0.06637565999999996 0.00380059 0.32685971 1.0000\n Sb Sb6 1.0 0.9336216999999997 0.99620264 0.67313568 1.0000\n Sb Sb7 1.0 0.43362607999999986 0.99620862 0.82688201 1.0000\n Sb Sb8 1.0 0.9336216999999997 0.5037973599999997 0.67313568 1.0000\n Sb Sb9 1.0 0.56637528 0.00379077 0.17311531 1.0000\n Sb Sb10 1.0 0.06637565999999996 0.49619941 0.32685971 1.0000\n Sb Sb11 1.0 0.56637528 0.49620923 0.17311531 1.0000\n Sb Sb12 1.0 0.43362607999999986 0.50379138 0.82688201 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc20Sb12Ge\n_chemical_formula_sum \"Sc20 Sb12 Ge1\"\n_cell_length_a 7.61616863\n_cell_length_b 8.76414466\n_cell_length_c 11.17943473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00107002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.02731474 0.25 0.51044292 1.0000\n Sc Sc2 1.0 0.9726849999999997 0.75 0.4895466 1.0000\n Sc Sc3 1.0 0.4726891699999999 0.75 0.01045062 1.0000\n Sc Sc4 1.0 0.52730549 0.25 0.98955751 1.0000\n Sc Sc5 1.0 0.3532250599999998 0.25 0.28378104 1.0000\n Sc Sc6 1.0 0.6467767 0.75 0.71621334 1.0000\n Sc Sc7 1.0 0.14676482999999993 0.75 0.7838204900000001 1.0000\n Sc Sc8 1.0 0.8532323199999997 0.25 0.21617875 1.0000\n Sc Sc9 1.0 0.18613788 0.25 0.77863348 1.0000\n Sc Sc10 1.0 0.8138580799999997 0.75 0.22136817 1.0000\n Sc Sc11 1.0 0.31385688 0.75 0.2786012 1.0000\n Sc Sc12 1.0 0.6861397599999997 0.25 0.7213942 1.0000\n Sc Sc13 1.0 0.19777405999999992 0.06177637999999999 0.06136051 1.0000\n Sc Sc14 1.0 0.80222337 0.93822448 0.93865316 1.0000\n Sc Sc15 1.0 0.30222983 0.9382267299999999 0.56135857 1.0000\n Sc Sc16 1.0 0.80222337 0.56177552 0.93865316 1.0000\n Sc Sc17 1.0 0.6977679499999997 0.061771759999999995 0.4386259 1.0000\n Sc Sc18 1.0 0.19777405999999992 0.43822362 0.06136051 1.0000\n Sc Sc19 1.0 0.6977679499999997 0.43822824 0.4386259 1.0000\n Sc Sc20 1.0 0.30222983 0.56177327 0.56135857 1.0000\n Sb Sb1 1.0 0.41465256999999983 0.25 0.53803526 1.0000\n Sb Sb2 1.0 0.5853608699999997 0.75 0.46197768 1.0000\n Sb Sb3 1.0 0.08536001999999995 0.75 0.03803056 1.0000\n Sb Sb4 1.0 0.9146488199999997 0.25 0.96197951 1.0000\n Sb Sb5 1.0 0.06637565999999996 0.00380059 0.32685971 1.0000\n Sb Sb6 1.0 0.9336216999999997 0.99620264 0.67313568 1.0000\n Sb Sb7 1.0 0.43362607999999986 0.99620862 0.82688201 1.0000\n Sb Sb8 1.0 0.9336216999999997 0.5037973599999997 0.67313568 1.0000\n Sb Sb9 1.0 0.56637528 0.00379077 0.17311531 1.0000\n Sb Sb10 1.0 0.06637565999999996 0.49619941 0.32685971 1.0000\n Sb Sb11 1.0 0.56637528 0.49620923 0.17311531 1.0000\n Sb Sb12 1.0 0.43362607999999986 0.50379138 0.82688201 1.0000\n Ge Ge1 1.0 0.19777405999999992 0.31136090011999995 0.06136051 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9939b35c-47fc-4da2-9a6a-abac1a5759bb", "mp_id": "mp-13602", "action_prompt": "Insert a Pr atom in the line between atoms at indices 10 and 21, and the inserted atom must be 3.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd12As8O32\n_chemical_formula_sum \"Cd12 As8 O32\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd12As8O32Pr\n_chemical_formula_sum \"Cd12 As8 O32 Pr1\"\n_cell_length_a 12.07996432\n_cell_length_b 6.65751238\n_cell_length_c 9.28880579\n_cell_angle_alpha 81.67061731000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.69168785 0.36937009 0.35567966 1.0000\n Cd Cd2 1.0 0.19168785 0.13062991000000002 0.64432034 1.0000\n Cd Cd3 1.0 0.30831215 0.6306299100000002 0.64432034 1.0000\n Cd Cd4 1.0 0.80831215 0.86937009 0.35567966 1.0000\n Cd Cd5 1.0 0.5808629 0.16640718000000002 0.71779869 1.0000\n Cd Cd6 1.0 0.0808629 0.33359282 0.28220131 1.0000\n Cd Cd7 1.0 0.4191371 0.83359282 0.28220131 1.0000\n Cd Cd8 1.0 0.9191371 0.6664071800000003 0.71779869 1.0000\n Cd Cd9 1.0 0.6166885900000001 0.65621524 0.94973321 1.0000\n Cd Cd10 1.0 0.11668859 0.8437847600000004 0.05026679 1.0000\n Cd Cd11 1.0 0.38331141 0.34378476000000013 0.05026679 1.0000\n Cd Cd12 1.0 0.8833114100000001 0.15621524 0.94973321 1.0000\n As As1 1.0 0.5880578800000001 0.6872846600000003 0.60718205 1.0000\n As As2 1.0 0.08805788000000003 0.81271534 0.3928179500000001 1.0000\n As As3 1.0 0.41194212 0.31271534 0.3928179500000001 1.0000\n As As4 1.0 0.91194212 0.18728466 0.60718205 1.0000\n As As5 1.0 0.63653288 0.10814663 0.08167067 1.0000\n As As6 1.0 0.13653288 0.39185337 0.91832933 1.0000\n As As7 1.0 0.36346712000000003 0.89185337 0.91832933 1.0000\n As As8 1.0 0.8634671200000001 0.6081466300000004 0.08167067 1.0000\n O O1 1.0 0.4618827 0.75254989 0.52986443 1.0000\n O O2 1.0 0.9618827 0.7474501100000002 0.47013557 1.0000\n O O3 1.0 0.5381173 0.24745011000000003 0.47013557 1.0000\n O O4 1.0 0.0381173 0.2525498900000001 0.52986443 1.0000\n O O5 1.0 0.57587687 0.4816925200000001 0.73653762 1.0000\n O O6 1.0 0.07587687 0.01830748 0.26346238 1.0000\n O O7 1.0 0.42412313 0.51830748 0.26346238 1.0000\n O O8 1.0 0.92412313 0.9816925200000003 0.73653762 1.0000\n O O9 1.0 0.63496554 0.8619816099999998 0.7083566900000001 1.0000\n O O10 1.0 0.13496554 0.63801839 0.29164331 1.0000\n O O11 1.0 0.36503446 0.13801839000000007 0.29164331 1.0000\n O O12 1.0 0.8650344600000001 0.3619816100000001 0.7083566900000001 1.0000\n O O13 1.0 0.68178329 0.65390662 0.47683996 1.0000\n O O14 1.0 0.18178329 0.8460933800000001 0.52316004 1.0000\n O O15 1.0 0.31821671 0.34609338000000006 0.52316004 1.0000\n O O16 1.0 0.81821671 0.15390661999999997 0.47683996 1.0000\n O O17 1.0 0.56236349 0.89067509 0.12008820000000002 1.0000\n O O18 1.0 0.06236349 0.6093249100000002 0.8799118000000001 1.0000\n O O19 1.0 0.43763651 0.10932491 0.8799118000000001 1.0000\n O O20 1.0 0.93763651 0.39067509 0.12008820000000002 1.0000\n O O21 1.0 0.93301466 0.83085807 0.07992068 1.0000\n O O22 1.0 0.43301466 0.6691419300000002 0.92007932 1.0000\n O O23 1.0 0.06698534 0.16914193 0.92007932 1.0000\n O O24 1.0 0.5669853400000001 0.33085807000000017 0.07992068 1.0000\n O O25 1.0 0.79602174 0.5982081 0.9223419700000001 1.0000\n O O26 1.0 0.29602174 0.9017919000000003 0.07765803 1.0000\n O O27 1.0 0.20397826000000002 0.40179190000000015 0.07765803 1.0000\n O O28 1.0 0.70397826 0.09820809999999999 0.9223419700000001 1.0000\n O O29 1.0 0.7645485300000002 0.62455081 0.21052715 1.0000\n O O30 1.0 0.26454853 0.8754491900000003 0.78947285 1.0000\n O O31 1.0 0.23545147000000005 0.37544919 0.78947285 1.0000\n O O32 1.0 0.7354514700000001 0.12455081000000008 0.21052715 1.0000\n Pr Pr1 1.0 0.5858113614999999 0.4850676325000001 0.197220863 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68a860bd-5033-4308-8f69-2a830b3a67fc", "mp_id": "mp-1076627", "action_prompt": "Insert a In atom in the line between atoms at indices 35 and 0, and the inserted atom must be 4.78 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ti4Mn4O20\n_chemical_formula_sum \"Sr8 Ti4 Mn4 O20\"\n_cell_length_a 5.62529\n_cell_length_b 8.92492134\n_cell_length_c 11.403602\n_cell_angle_alpha 108.62765674999999\n_cell_angle_beta 90.00036421\n_cell_angle_gamma 108.36900562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.612139 0.22497299999999998 0.549928 1.0000\n Sr Sr2 1.0 0.6121409999999998 0.224974 0.04991799999999999 1.0000\n Sr Sr3 1.0 0.387184 0.7750320000000002 0.45007500000000006 1.0000\n Sr Sr4 1.0 0.387176 0.775032 0.9500870000000001 1.0000\n Sr Sr5 1.0 0.112137 0.22497100000000003 0.312561 1.0000\n Sr Sr6 1.0 0.11213599999999996 0.22497499999999993 0.812573 1.0000\n Sr Sr7 1.0 0.887174 0.775029 0.6874410000000001 1.0000\n Sr Sr8 1.0 0.887165 0.775023 0.187426 1.0000\n Ti Ti1 1.0 0.99625 0.0 0.500002 1.0000\n Ti Ti2 1.0 0.996251 4e-06 2e-06 1.0000\n Ti Ti3 1.0 0.496241 3.000000000001653e-06 0.250006 1.0000\n Ti Ti4 1.0 0.4962439999999999 7.000000000012595e-06 0.750006 1.0000\n Mn Mn1 1.0 0.22343799999999997 0.500016 0.655003 1.0000\n Mn Mn2 1.0 0.723406 0.500002 0.344996 1.0000\n Mn Mn3 1.0 0.223416 0.500022 0.155005 1.0000\n Mn Mn4 1.0 0.7233859999999999 0.500022 0.844999 1.0000\n O O1 1.0 0.862116 0.499997 0.678063 1.0000\n O O2 1.0 0.8621119999999998 0.49999599999999994 0.178057 1.0000\n O O3 1.0 0.36210799999999993 0.499995 0.32194 1.0000\n O O4 1.0 0.362103 0.49999299999999997 0.8219460000000001 1.0000\n O O5 1.0 0.25535299999999983 0.981857 0.8673830000000001 1.0000\n O O6 1.0 0.25535600000000014 0.9818520000000001 0.367381 1.0000\n O O7 1.0 0.27351 0.018128 0.132608 1.0000\n O O8 1.0 0.27351099999999995 0.018132999999999986 0.632611 1.0000\n O O9 1.0 0.7553579999999999 0.981862 0.873553 1.0000\n O O10 1.0 0.7553629999999999 0.981864 0.37355 1.0000\n O O11 1.0 0.773519 0.018131 0.126447 1.0000\n O O12 1.0 0.773521 0.018129000000000003 0.626447 1.0000\n O O13 1.0 0.150842 0.247624 0.541257 1.0000\n O O14 1.0 0.15083799999999997 0.247624 0.041257 1.0000\n O O15 1.0 0.903196 0.752367 0.458738 1.0000\n O O16 1.0 0.9031900000000002 0.7523690000000001 0.9587410000000001 1.0000\n O O17 1.0 0.650842 0.24760900000000002 0.332552 1.0000\n O O18 1.0 0.6508449999999999 0.247618 0.832557 1.0000\n O O19 1.0 0.40321899999999994 0.752384 0.667444 1.0000\n O O20 1.0 0.403213 0.752383 0.167441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ti4Mn4O20In\n_chemical_formula_sum \"Sr8 Ti4 Mn4 O20 In1\"\n_cell_length_a 5.62529\n_cell_length_b 8.92492134\n_cell_length_c 11.403602\n_cell_angle_alpha 108.62765674999999\n_cell_angle_beta 90.00036421\n_cell_angle_gamma 108.36900562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.612139 0.22497299999999998 0.549928 1.0000\n Sr Sr2 1.0 0.6121409999999998 0.224974 0.04991799999999999 1.0000\n Sr Sr3 1.0 0.387184 0.7750320000000002 0.45007500000000006 1.0000\n Sr Sr4 1.0 0.387176 0.775032 0.9500870000000001 1.0000\n Sr Sr5 1.0 0.112137 0.22497100000000003 0.312561 1.0000\n Sr Sr6 1.0 0.11213599999999996 0.22497499999999993 0.812573 1.0000\n Sr Sr7 1.0 0.887174 0.775029 0.6874410000000001 1.0000\n Sr Sr8 1.0 0.887165 0.775023 0.187426 1.0000\n Ti Ti1 1.0 0.99625 0.0 0.500002 1.0000\n Ti Ti2 1.0 0.996251 4e-06 2e-06 1.0000\n Ti Ti3 1.0 0.496241 3.000000000001653e-06 0.250006 1.0000\n Ti Ti4 1.0 0.4962439999999999 7.000000000012595e-06 0.750006 1.0000\n Mn Mn1 1.0 0.22343799999999997 0.500016 0.655003 1.0000\n Mn Mn2 1.0 0.723406 0.500002 0.344996 1.0000\n Mn Mn3 1.0 0.223416 0.500022 0.155005 1.0000\n Mn Mn4 1.0 0.7233859999999999 0.500022 0.844999 1.0000\n O O1 1.0 0.862116 0.499997 0.678063 1.0000\n O O2 1.0 0.8621119999999998 0.49999599999999994 0.178057 1.0000\n O O3 1.0 0.36210799999999993 0.499995 0.32194 1.0000\n O O4 1.0 0.362103 0.49999299999999997 0.8219460000000001 1.0000\n O O5 1.0 0.25535299999999983 0.981857 0.8673830000000001 1.0000\n O O6 1.0 0.25535600000000014 0.9818520000000001 0.367381 1.0000\n O O7 1.0 0.27351 0.018128 0.132608 1.0000\n O O8 1.0 0.27351099999999995 0.018132999999999986 0.632611 1.0000\n O O9 1.0 0.7553579999999999 0.981862 0.873553 1.0000\n O O10 1.0 0.7553629999999999 0.981864 0.37355 1.0000\n O O11 1.0 0.773519 0.018131 0.126447 1.0000\n O O12 1.0 0.773521 0.018129000000000003 0.626447 1.0000\n O O13 1.0 0.150842 0.247624 0.541257 1.0000\n O O14 1.0 0.15083799999999997 0.247624 0.041257 1.0000\n O O15 1.0 0.903196 0.752367 0.458738 1.0000\n O O16 1.0 0.9031900000000002 0.7523690000000001 0.9587410000000001 1.0000\n O O17 1.0 0.650842 0.24760900000000002 0.332552 1.0000\n O O18 1.0 0.6508449999999999 0.247618 0.832557 1.0000\n O O19 1.0 0.40321899999999994 0.752384 0.667444 1.0000\n O O20 1.0 0.403213 0.752383 0.167441 1.0000\n In In1 1.0 0.533164972 0.42433398000000006 0.40534791400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c385e96-44fb-4cd5-abaa-ce5723635ab8", "mp_id": "mp-1173893", "action_prompt": "Insert a H atom in the line between atoms at indices 3 and 14, and the inserted atom must be 2.92 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8\n_chemical_formula_sum \"Li4 Mn2 Co2 O8\"\n_cell_length_a 2.920526\n_cell_length_b 6.60737649\n_cell_length_c 7.89451648\n_cell_angle_alpha 88.82980695\n_cell_angle_beta 100.65433203\n_cell_angle_gamma 77.23435797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24670399999999995 0.374281 0.8676789999999996 1.0000\n Li Li2 1.0 0.2467 0.874288 0.367678 1.0000\n Li Li3 1.0 0.752768 0.626471 0.132018 1.0000\n Li Li4 1.0 0.7527720000000002 0.126468 0.632026 1.0000\n Mn Mn1 1.0 0.4997099999999998 0.7501269999999999 0.7495629999999996 1.0000\n Mn Mn2 1.0 0.49983000000000005 0.249933 0.2496 1.0000\n Co Co1 1.0 1.0000000000132408e-06 0.499999 0.500004 1.0000\n Co Co2 1.0 1.799999999993422e-05 0.999978 1.3e-05 1.0000\n O O1 1.0 0.386797 0.537324 0.31085399999999996 1.0000\n O O2 1.0 0.38667200000000007 0.037485 0.810766 1.0000\n O O3 1.0 0.6147170000000002 0.46053199999999994 0.690003 1.0000\n O O4 1.0 0.614835 0.9603649999999998 0.190073 1.0000\n O O5 1.0 0.88733 0.310889 0.085412 1.0000\n O O6 1.0 0.8872790000000004 0.811013 0.58543 1.0000\n O O7 1.0 0.11190499999999971 0.690484 0.9144479999999997 1.0000\n O O8 1.0 0.11196099999999996 0.19036399999999995 0.4144309999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2Co2O8H\n_chemical_formula_sum \"Li4 Mn2 Co2 O8 H1\"\n_cell_length_a 2.920526\n_cell_length_b 6.60737649\n_cell_length_c 7.89451648\n_cell_angle_alpha 88.82980695\n_cell_angle_beta 100.65433203\n_cell_angle_gamma 77.23435797\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24670399999999995 0.374281 0.8676789999999996 1.0000\n Li Li2 1.0 0.2467 0.874288 0.367678 1.0000\n Li Li3 1.0 0.752768 0.626471 0.132018 1.0000\n Li Li4 1.0 0.7527720000000002 0.126468 0.632026 1.0000\n Mn Mn1 1.0 0.4997099999999998 0.7501269999999999 0.7495629999999996 1.0000\n Mn Mn2 1.0 0.49983000000000005 0.249933 0.2496 1.0000\n Co Co1 1.0 1.0000000000132408e-06 0.499999 0.500004 1.0000\n Co Co2 1.0 1.799999999993422e-05 0.999978 1.3e-05 1.0000\n O O1 1.0 0.386797 0.537324 0.31085399999999996 1.0000\n O O2 1.0 0.38667200000000007 0.037485 0.810766 1.0000\n O O3 1.0 0.6147170000000002 0.46053199999999994 0.690003 1.0000\n O O4 1.0 0.614835 0.9603649999999998 0.190073 1.0000\n O O5 1.0 0.88733 0.310889 0.085412 1.0000\n O O6 1.0 0.8872790000000004 0.811013 0.58543 1.0000\n O O7 1.0 0.11190499999999971 0.690484 0.9144479999999997 1.0000\n O O8 1.0 0.11196099999999996 0.19036399999999995 0.4144309999999999 1.0000\n H H1 1.0 0.346462322 0.48405414399999996 0.8110815479999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7d8b186-45d9-434e-91ab-22b819995f6d", "mp_id": "mp-559163", "action_prompt": "Insert a Ge atom in the line between atoms at indices 8 and 28, and the inserted atom must be 5.93 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Fe4As8O28\n_chemical_formula_sum \"K4 Fe4 As8 O28\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Fe4As8O28Ge\n_chemical_formula_sum \"K4 Fe4 As8 O28 Ge1\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n Ge Ge1 1.0 0.56651045 0.72507539 0.5545278699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23c5fc13-b677-4d5a-9289-94a3040555d1", "mp_id": "mp-1233561", "action_prompt": "Insert a Fe atom in the line between atoms at indices 4 and 34, and the inserted atom must be 2.30 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4P8O28\n_chemical_formula_sum \"Mg1 Co4 P8 O28\"\n_cell_length_a 6.83834011\n_cell_length_b 8.077485120000002\n_cell_length_c 9.438236380000001\n_cell_angle_alpha 90.09435495999999\n_cell_angle_beta 108.90149321\n_cell_angle_gamma 90.36807906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8269319999999997 0.382438 0.9602639999999999 1.0000\n Co Co1 1.0 0.7165 0.774184 0.006454 1.0000\n Co Co2 1.0 0.71524 0.72906 0.4997869999999999 1.0000\n Co Co3 1.0 0.27149699999999993 0.270897 0.49545 1.0000\n Co Co4 1.0 0.2834479999999999 0.226694 0.9974009999999999 1.0000\n P P1 1.0 0.5462309999999999 0.091346 0.7948029999999999 1.0000\n P P2 1.0 0.46795200000000003 0.9187719999999997 0.202251 1.0000\n P P3 1.0 0.526399 0.40891 0.295765 1.0000\n P P4 1.0 0.945935 0.9630469999999997 0.795947 1.0000\n P P5 1.0 0.06019100000000002 0.465724 0.708753 1.0000\n P P6 1.0 0.05918599999999997 0.041841 0.20301599999999995 1.0000\n P P7 1.0 0.468731 0.5824929999999998 0.703293 1.0000\n P P8 1.0 0.928472 0.526432 0.295503 1.0000\n O O1 1.0 0.5116680000000001 0.581119 0.357555 1.0000\n O O2 1.0 0.880015 0.565534 0.12635099999999996 1.0000\n O O3 1.0 0.8587179999999996 0.9444139999999996 0.159208 1.0000\n O O4 1.0 0.9093229999999998 0.67568 0.38788799999999996 1.0000\n O O5 1.0 0.06981999999999997 0.400901 0.866696 1.0000\n O O6 1.0 0.15329799999999988 0.059013 0.855275 1.0000\n O O7 1.0 0.08700799999999997 0.324118 0.609689 1.0000\n O O8 1.0 0.245223 0.59933 0.726359 1.0000\n O O9 1.0 0.11062599999999986 0.100053 0.3651579999999998 1.0000\n O O10 1.0 0.13860399999999992 0.44292 0.351432 1.0000\n O O11 1.0 0.05180199999999997 0.1874059999999999 0.092449 1.0000\n O O12 1.0 0.5415199999999998 0.238309 0.8988819999999998 1.0000\n O O13 1.0 0.39175299999999974 0.09517399999999995 0.6361479999999998 1.0000\n O O14 1.0 0.52586 0.920903 0.857505 1.0000\n O O15 1.0 0.22861099999999995 0.906563 0.19282499999999994 1.0000\n O O16 1.0 0.47702799999999984 0.412945 0.633749 1.0000\n O O17 1.0 0.626388 0.580211 0.865029 1.0000\n O O18 1.0 0.9123409999999996 0.8952069999999996 0.640483 1.0000\n O O19 1.0 0.477917 0.26579 0.384396 1.0000\n O O20 1.0 0.393835 0.40490299999999985 0.12684299999999998 1.0000\n O O21 1.0 0.7625819999999996 0.382841 0.30036 1.0000\n O O22 1.0 0.7790109999999999 0.11043499999999996 0.7866739999999998 1.0000\n O O23 1.0 0.489053 0.08918 0.137463 1.0000\n O O24 1.0 0.600082 0.908466 0.367425 1.0000\n O O25 1.0 0.508802 0.775922 0.10631499999999998 1.0000\n O O26 1.0 0.922474 0.83245 0.907575 1.0000\n O O27 1.0 0.857947 0.5575829999999997 0.647018 1.0000\n O O28 1.0 0.5053089999999999 0.727461 0.6117069999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4P8O28Fe\n_chemical_formula_sum \"Mg1 Co4 P8 O28 Fe1\"\n_cell_length_a 6.83834011\n_cell_length_b 8.077485120000002\n_cell_length_c 9.438236380000001\n_cell_angle_alpha 90.09435495999999\n_cell_angle_beta 108.90149321\n_cell_angle_gamma 90.36807906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8269319999999997 0.382438 0.9602639999999999 1.0000\n Co Co1 1.0 0.7165 0.774184 0.006454 1.0000\n Co Co2 1.0 0.71524 0.72906 0.4997869999999999 1.0000\n Co Co3 1.0 0.27149699999999993 0.270897 0.49545 1.0000\n Co Co4 1.0 0.2834479999999999 0.226694 0.9974009999999999 1.0000\n P P1 1.0 0.5462309999999999 0.091346 0.7948029999999999 1.0000\n P P2 1.0 0.46795200000000003 0.9187719999999997 0.202251 1.0000\n P P3 1.0 0.526399 0.40891 0.295765 1.0000\n P P4 1.0 0.945935 0.9630469999999997 0.795947 1.0000\n P P5 1.0 0.06019100000000002 0.465724 0.708753 1.0000\n P P6 1.0 0.05918599999999997 0.041841 0.20301599999999995 1.0000\n P P7 1.0 0.468731 0.5824929999999998 0.703293 1.0000\n P P8 1.0 0.928472 0.526432 0.295503 1.0000\n O O1 1.0 0.5116680000000001 0.581119 0.357555 1.0000\n O O2 1.0 0.880015 0.565534 0.12635099999999996 1.0000\n O O3 1.0 0.8587179999999996 0.9444139999999996 0.159208 1.0000\n O O4 1.0 0.9093229999999998 0.67568 0.38788799999999996 1.0000\n O O5 1.0 0.06981999999999997 0.400901 0.866696 1.0000\n O O6 1.0 0.15329799999999988 0.059013 0.855275 1.0000\n O O7 1.0 0.08700799999999997 0.324118 0.609689 1.0000\n O O8 1.0 0.245223 0.59933 0.726359 1.0000\n O O9 1.0 0.11062599999999986 0.100053 0.3651579999999998 1.0000\n O O10 1.0 0.13860399999999992 0.44292 0.351432 1.0000\n O O11 1.0 0.05180199999999997 0.1874059999999999 0.092449 1.0000\n O O12 1.0 0.5415199999999998 0.238309 0.8988819999999998 1.0000\n O O13 1.0 0.39175299999999974 0.09517399999999995 0.6361479999999998 1.0000\n O O14 1.0 0.52586 0.920903 0.857505 1.0000\n O O15 1.0 0.22861099999999995 0.906563 0.19282499999999994 1.0000\n O O16 1.0 0.47702799999999984 0.412945 0.633749 1.0000\n O O17 1.0 0.626388 0.580211 0.865029 1.0000\n O O18 1.0 0.9123409999999996 0.8952069999999996 0.640483 1.0000\n O O19 1.0 0.477917 0.26579 0.384396 1.0000\n O O20 1.0 0.393835 0.40490299999999985 0.12684299999999998 1.0000\n O O21 1.0 0.7625819999999996 0.382841 0.30036 1.0000\n O O22 1.0 0.7790109999999999 0.11043499999999996 0.7866739999999998 1.0000\n O O23 1.0 0.489053 0.08918 0.137463 1.0000\n O O24 1.0 0.600082 0.908466 0.367425 1.0000\n O O25 1.0 0.508802 0.775922 0.10631499999999998 1.0000\n O O26 1.0 0.922474 0.83245 0.907575 1.0000\n O O27 1.0 0.857947 0.5575829999999997 0.647018 1.0000\n O O28 1.0 0.5053089999999999 0.727461 0.6117069999999998 1.0000\n Fe Fe1 1.0 0.5342028779999999 0.16786694599999996 0.8907731379999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0337d569-ec13-4e5a-a875-51fe87b46bdc", "mp_id": "mp-27309", "action_prompt": "Insert a Nh atom in the line between atoms at indices 23 and 3, and the inserted atom must be 3.56 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8F40\n_chemical_formula_sum \"V8 F40\"\n_cell_length_a 5.39836063\n_cell_length_b 7.402808\n_cell_length_c 16.08718786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7500000000000001 0.95750128 0.35868114999999984 1.0000\n V V2 1.0 0.25 0.04249872 0.64131885 1.0000\n V V3 1.0 0.7500000000000001 0.4575012800000001 0.14131885 1.0000\n V V4 1.0 0.25 0.5424987200000003 0.85868115 1.0000\n V V5 1.0 0.25 0.60550164 0.38020731 1.0000\n V V6 1.0 0.7500000000000001 0.39449836 0.61979269 1.0000\n V V7 1.0 0.25 0.10550164000000004 0.11979268999999995 1.0000\n V V8 1.0 0.7500000000000001 0.8944983600000002 0.88020731 1.0000\n F F1 1.0 0.48619494 0.89337949 0.62286279 1.0000\n F F2 1.0 0.98619494 0.10662051 0.37713721 1.0000\n F F3 1.0 0.013805060000000003 0.39337949000000016 0.87713721 1.0000\n F F4 1.0 0.51380506 0.6066205100000003 0.12286279 1.0000\n F F5 1.0 0.51380506 0.10662051 0.37713721 1.0000\n F F6 1.0 0.013805060000000003 0.89337949 0.62286279 1.0000\n F F7 1.0 0.98619494 0.6066205100000003 0.12286279 1.0000\n F F8 1.0 0.48619494 0.39337949000000016 0.87713721 1.0000\n F F9 1.0 0.7500000000000001 0.74173201 0.96293103 1.0000\n F F10 1.0 0.25 0.25826799 0.03706897 1.0000\n F F11 1.0 0.7500000000000001 0.24173201000000005 0.5370689699999996 1.0000\n F F12 1.0 0.25 0.75826799 0.46293103 1.0000\n F F13 1.0 0.7500000000000001 0.97938381 0.77939538 1.0000\n F F14 1.0 0.25 0.02061619 0.22060462 1.0000\n F F15 1.0 0.7500000000000001 0.4793838100000002 0.7206046199999997 1.0000\n F F16 1.0 0.25 0.52061619 0.27939538 1.0000\n F F17 1.0 0.51358767 0.02757181 0.9165860099999996 1.0000\n F F18 1.0 0.01358767 0.9724281900000004 0.08341399 1.0000\n F F19 1.0 0.98641233 0.52757181 0.58341399 1.0000\n F F20 1.0 0.48641233 0.47242819 0.41658601 1.0000\n F F21 1.0 0.48641233 0.9724281900000004 0.08341399 1.0000\n F F22 1.0 0.98641233 0.02757181 0.9165860099999996 1.0000\n F F23 1.0 0.01358767 0.47242819 0.41658601 1.0000\n F F24 1.0 0.51358767 0.52757181 0.58341399 1.0000\n F F25 1.0 0.5007502200000001 0.72946437 0.83387903 1.0000\n F F26 1.0 0.0007502200000000001 0.27053563 0.16612096999999995 1.0000\n F F27 1.0 0.99924978 0.22946437000000008 0.66612097 1.0000\n F F28 1.0 0.49924978 0.7705356300000001 0.33387903 1.0000\n F F29 1.0 0.49924978 0.27053563 0.16612096999999995 1.0000\n F F30 1.0 0.99924978 0.72946437 0.83387903 1.0000\n F F31 1.0 0.0007502200000000001 0.7705356300000001 0.33387903 1.0000\n F F32 1.0 0.5007502200000001 0.22946437000000008 0.66612097 1.0000\n F F33 1.0 0.25 0.64392178 0.95644606 1.0000\n F F34 1.0 0.7500000000000001 0.35607822 0.04355394 1.0000\n F F35 1.0 0.25 0.14392178 0.54355394 1.0000\n F F36 1.0 0.7500000000000001 0.85607822 0.45644606 1.0000\n F F37 1.0 0.25 0.52386509 0.7508801 1.0000\n F F38 1.0 0.7500000000000001 0.47613491000000013 0.2491199 1.0000\n F F39 1.0 0.25 0.02386509 0.7491199 1.0000\n F F40 1.0 0.7500000000000001 0.9761349100000003 0.2508801 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8F40Nh\n_chemical_formula_sum \"V8 F40 Nh1\"\n_cell_length_a 5.39836063\n_cell_length_b 7.402808\n_cell_length_c 16.08718786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7500000000000001 0.95750128 0.35868114999999984 1.0000\n V V2 1.0 0.25 0.04249872 0.64131885 1.0000\n V V3 1.0 0.7500000000000001 0.4575012800000001 0.14131885 1.0000\n V V4 1.0 0.25 0.5424987200000003 0.85868115 1.0000\n V V5 1.0 0.25 0.60550164 0.38020731 1.0000\n V V6 1.0 0.7500000000000001 0.39449836 0.61979269 1.0000\n V V7 1.0 0.25 0.10550164000000004 0.11979268999999995 1.0000\n V V8 1.0 0.7500000000000001 0.8944983600000002 0.88020731 1.0000\n F F1 1.0 0.48619494 0.89337949 0.62286279 1.0000\n F F2 1.0 0.98619494 0.10662051 0.37713721 1.0000\n F F3 1.0 0.013805060000000003 0.39337949000000016 0.87713721 1.0000\n F F4 1.0 0.51380506 0.6066205100000003 0.12286279 1.0000\n F F5 1.0 0.51380506 0.10662051 0.37713721 1.0000\n F F6 1.0 0.013805060000000003 0.89337949 0.62286279 1.0000\n F F7 1.0 0.98619494 0.6066205100000003 0.12286279 1.0000\n F F8 1.0 0.48619494 0.39337949000000016 0.87713721 1.0000\n F F9 1.0 0.7500000000000001 0.74173201 0.96293103 1.0000\n F F10 1.0 0.25 0.25826799 0.03706897 1.0000\n F F11 1.0 0.7500000000000001 0.24173201000000005 0.5370689699999996 1.0000\n F F12 1.0 0.25 0.75826799 0.46293103 1.0000\n F F13 1.0 0.7500000000000001 0.97938381 0.77939538 1.0000\n F F14 1.0 0.25 0.02061619 0.22060462 1.0000\n F F15 1.0 0.7500000000000001 0.4793838100000002 0.7206046199999997 1.0000\n F F16 1.0 0.25 0.52061619 0.27939538 1.0000\n F F17 1.0 0.51358767 0.02757181 0.9165860099999996 1.0000\n F F18 1.0 0.01358767 0.9724281900000004 0.08341399 1.0000\n F F19 1.0 0.98641233 0.52757181 0.58341399 1.0000\n F F20 1.0 0.48641233 0.47242819 0.41658601 1.0000\n F F21 1.0 0.48641233 0.9724281900000004 0.08341399 1.0000\n F F22 1.0 0.98641233 0.02757181 0.9165860099999996 1.0000\n F F23 1.0 0.01358767 0.47242819 0.41658601 1.0000\n F F24 1.0 0.51358767 0.52757181 0.58341399 1.0000\n F F25 1.0 0.5007502200000001 0.72946437 0.83387903 1.0000\n F F26 1.0 0.0007502200000000001 0.27053563 0.16612096999999995 1.0000\n F F27 1.0 0.99924978 0.22946437000000008 0.66612097 1.0000\n F F28 1.0 0.49924978 0.7705356300000001 0.33387903 1.0000\n F F29 1.0 0.49924978 0.27053563 0.16612096999999995 1.0000\n F F30 1.0 0.99924978 0.72946437 0.83387903 1.0000\n F F31 1.0 0.0007502200000000001 0.7705356300000001 0.33387903 1.0000\n F F32 1.0 0.5007502200000001 0.22946437000000008 0.66612097 1.0000\n F F33 1.0 0.25 0.64392178 0.95644606 1.0000\n F F34 1.0 0.7500000000000001 0.35607822 0.04355394 1.0000\n F F35 1.0 0.25 0.14392178 0.54355394 1.0000\n F F36 1.0 0.7500000000000001 0.85607822 0.45644606 1.0000\n F F37 1.0 0.25 0.52386509 0.7508801 1.0000\n F F38 1.0 0.7500000000000001 0.47613491000000013 0.2491199 1.0000\n F F39 1.0 0.25 0.02386509 0.7491199 1.0000\n F F40 1.0 0.7500000000000001 0.9761349100000003 0.2508801 1.0000\n Nh Nh1 1.0 0.25 0.5289753164600002 0.50068254414 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc0f1dad-0da1-4cf5-b83b-251e384d989e", "mp_id": "mp-690556", "action_prompt": "Insert a Ts atom in the line between atoms at indices 3 and 8, and the inserted atom must be 0.52 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2La2Mn2Ru2O12\n_chemical_formula_sum \"Ca2 La2 Mn2 Ru2 O12\"\n_cell_length_a 5.716248\n_cell_length_b 5.559046\n_cell_length_c 9.66349457\n_cell_angle_alpha 55.05739802000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.805665 0.7657220000000002 0.749642 1.0000\n Ca Ca2 1.0 0.194335 0.765722 0.249642 1.0000\n La La1 1.0 0.296832 0.239294 0.749265 1.0000\n La La2 1.0 0.703168 0.23929400000000006 0.249265 1.0000\n Mn Mn1 1.0 0.75161 0.499117 0.500513 1.0000\n Mn Mn2 1.0 0.24839 0.499117 0.000513 1.0000\n Ru Ru1 1.0 0.750753 0.0006400000000000525 0.999196 1.0000\n Ru Ru2 1.0 0.249247 0.0006400000000000525 0.499196 1.0000\n O O1 1.0 0.783439 0.665773 0.240388 1.0000\n O O2 1.0 0.035322 0.8565900000000001 0.947146 1.0000\n O O3 1.0 0.048611999999999995 0.23325800000000008 0.550178 1.0000\n O O4 1.0 0.555935 0.7620119999999998 0.949112 1.0000\n O O5 1.0 0.536828 0.1363220000000004 0.5541159999999997 1.0000\n O O6 1.0 0.280477 0.341271 0.260445 1.0000\n O O7 1.0 0.21656099999999998 0.6657729999999998 0.740388 1.0000\n O O8 1.0 0.9646780000000001 0.8565900000000001 0.447146 1.0000\n O O9 1.0 0.951388 0.233258 0.050178 1.0000\n O O10 1.0 0.444065 0.762012 0.449112 1.0000\n O O11 1.0 0.463172 0.136322 0.054116 1.0000\n O O12 1.0 0.719523 0.34127099999999994 0.760445 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2La2Mn2Ru2O12Ts\n_chemical_formula_sum \"Ca2 La2 Mn2 Ru2 O12 Ts1\"\n_cell_length_a 5.716248\n_cell_length_b 5.559046\n_cell_length_c 9.66349457\n_cell_angle_alpha 55.05739802000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.805665 0.7657220000000002 0.749642 1.0000\n Ca Ca2 1.0 0.194335 0.765722 0.249642 1.0000\n La La1 1.0 0.296832 0.239294 0.749265 1.0000\n La La2 1.0 0.703168 0.23929400000000006 0.249265 1.0000\n Mn Mn1 1.0 0.75161 0.499117 0.500513 1.0000\n Mn Mn2 1.0 0.24839 0.499117 0.000513 1.0000\n Ru Ru1 1.0 0.750753 0.0006400000000000525 0.999196 1.0000\n Ru Ru2 1.0 0.249247 0.0006400000000000525 0.499196 1.0000\n O O1 1.0 0.783439 0.665773 0.240388 1.0000\n O O2 1.0 0.035322 0.8565900000000001 0.947146 1.0000\n O O3 1.0 0.048611999999999995 0.23325800000000008 0.550178 1.0000\n O O4 1.0 0.555935 0.7620119999999998 0.949112 1.0000\n O O5 1.0 0.536828 0.1363220000000004 0.5541159999999997 1.0000\n O O6 1.0 0.280477 0.341271 0.260445 1.0000\n O O7 1.0 0.21656099999999998 0.6657729999999998 0.740388 1.0000\n O O8 1.0 0.9646780000000001 0.8565900000000001 0.447146 1.0000\n O O9 1.0 0.951388 0.233258 0.050178 1.0000\n O O10 1.0 0.444065 0.762012 0.449112 1.0000\n O O11 1.0 0.463172 0.136322 0.054116 1.0000\n O O12 1.0 0.719523 0.34127099999999994 0.760445 1.0000\n Ts Ts1 1.0 0.72082762 0.33311938 0.24731205999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a824b226-b3fd-471f-afd9-ed13ce5a2dae", "mp_id": "mp-1029550", "action_prompt": "Insert a Th atom in the line between atoms at indices 6 and 0, and the inserted atom must be 4.44 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Cr4N12\n_chemical_formula_sum \"Ca8 Cr4 N12\"\n_cell_length_a 5.88679425\n_cell_length_b 5.88679425\n_cell_length_c 11.61366427\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 124.75774528\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.54799423 0.45200577000000003 0.64426824 1.0000\n Ca Ca2 1.0 0.45200576999999986 0.54799423 0.3557317600000001 1.0000\n Ca Ca3 1.0 0.9520057699999998 0.04799423 0.14426824 1.0000\n Ca Ca4 1.0 0.047994230000000034 0.95200577 0.8557317600000001 1.0000\n Ca Ca5 1.0 0.8604862499999998 0.13951375 0.5766713 1.0000\n Ca Ca6 1.0 0.13951375 0.8604862500000001 0.4233287 1.0000\n Ca Ca7 1.0 0.63951375 0.36048625 0.0766713 1.0000\n Ca Ca8 1.0 0.3604862499999999 0.63951375 0.9233287 1.0000\n Cr Cr1 1.0 0.7480970599999998 0.25190294 0.8382354300000001 1.0000\n Cr Cr2 1.0 0.25190294 0.74809706 0.16176457000000002 1.0000\n Cr Cr3 1.0 0.7519029399999999 0.24809706000000004 0.33823543 1.0000\n Cr Cr4 1.0 0.24809706 0.75190294 0.66176457 1.0000\n N N1 1.0 0.8429259299999999 0.15707407 0.9629999000000001 1.0000\n N N2 1.0 0.15707406999999995 0.8429259299999999 0.0370001 1.0000\n N N3 1.0 0.6570740699999998 0.34292593 0.4629999 1.0000\n N N4 1.0 0.34292593 0.65707407 0.5370001000000001 1.0000\n N N5 1.0 0.58357724 0.41642276 0.8657430500000002 1.0000\n N N6 1.0 0.41642276 0.58357724 0.13425695 1.0000\n N N7 1.0 0.9164227599999999 0.08357724 0.36574305 1.0000\n N N8 1.0 0.08357724000000005 0.9164227600000001 0.63425695 1.0000\n N N9 1.0 0.54645014 0.95354986 0.75 1.0000\n N N10 1.0 0.95354986 0.54645014 0.25 1.0000\n N N11 1.0 0.4535498599999999 0.04645014 0.25 1.0000\n N N12 1.0 0.04645014000000001 0.4535498600000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Cr4N12Th\n_chemical_formula_sum \"Ca8 Cr4 N12 Th1\"\n_cell_length_a 5.88679425\n_cell_length_b 5.88679425\n_cell_length_c 11.61366427\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 124.75774528\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.54799423 0.45200577000000003 0.64426824 1.0000\n Ca Ca2 1.0 0.45200576999999986 0.54799423 0.3557317600000001 1.0000\n Ca Ca3 1.0 0.9520057699999998 0.04799423 0.14426824 1.0000\n Ca Ca4 1.0 0.047994230000000034 0.95200577 0.8557317600000001 1.0000\n Ca Ca5 1.0 0.8604862499999998 0.13951375 0.5766713 1.0000\n Ca Ca6 1.0 0.13951375 0.8604862500000001 0.4233287 1.0000\n Ca Ca7 1.0 0.63951375 0.36048625 0.0766713 1.0000\n Ca Ca8 1.0 0.3604862499999999 0.63951375 0.9233287 1.0000\n Cr Cr1 1.0 0.7480970599999998 0.25190294 0.8382354300000001 1.0000\n Cr Cr2 1.0 0.25190294 0.74809706 0.16176457000000002 1.0000\n Cr Cr3 1.0 0.7519029399999999 0.24809706000000004 0.33823543 1.0000\n Cr Cr4 1.0 0.24809706 0.75190294 0.66176457 1.0000\n N N1 1.0 0.8429259299999999 0.15707407 0.9629999000000001 1.0000\n N N2 1.0 0.15707406999999995 0.8429259299999999 0.0370001 1.0000\n N N3 1.0 0.6570740699999998 0.34292593 0.4629999 1.0000\n N N4 1.0 0.34292593 0.65707407 0.5370001000000001 1.0000\n N N5 1.0 0.58357724 0.41642276 0.8657430500000002 1.0000\n N N6 1.0 0.41642276 0.58357724 0.13425695 1.0000\n N N7 1.0 0.9164227599999999 0.08357724 0.36574305 1.0000\n N N8 1.0 0.08357724000000005 0.9164227600000001 0.63425695 1.0000\n N N9 1.0 0.54645014 0.95354986 0.75 1.0000\n N N10 1.0 0.95354986 0.54645014 0.25 1.0000\n N N11 1.0 0.4535498599999999 0.04645014 0.25 1.0000\n N N12 1.0 0.04645014000000001 0.4535498600000001 0.75 1.0000\n Th Th1 1.0 0.57847023016 0.42152976984 0.45525845898000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd06e3d4-9531-4665-915d-b4645314d091", "mp_id": "mp-1040209", "action_prompt": "Insert a Fr atom in the line between atoms at indices 18 and 30, and the inserted atom must be 3.17 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg30GaO32\n_chemical_formula_sum \"K1 Mg30 Ga1 O32\"\n_cell_length_a 8.606815\n_cell_length_b 8.606815\n_cell_length_c 8.552012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25463 0.0 0.248897 1.0000\n Mg Mg8 1.0 0.25463 0.0 0.751103 1.0000\n Mg Mg9 1.0 0.74537 0.0 0.248897 1.0000\n Mg Mg10 1.0 0.74537 0.0 0.751103 1.0000\n Mg Mg11 1.0 0.250252 0.4999999999999999 0.248986 1.0000\n Mg Mg12 1.0 0.250252 0.4999999999999999 0.751014 1.0000\n Mg Mg13 1.0 0.749748 0.4999999999999999 0.248986 1.0000\n Mg Mg14 1.0 0.749748 0.4999999999999999 0.751014 1.0000\n Mg Mg15 1.0 0.0 0.25463 0.248897 1.0000\n Mg Mg16 1.0 0.0 0.25463 0.751103 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250252 0.248986 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250252 0.751014 1.0000\n Mg Mg19 1.0 0.0 0.74537 0.248897 1.0000\n Mg Mg20 1.0 0.0 0.74537 0.751103 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749748 0.248986 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749748 0.751014 1.0000\n Mg Mg23 1.0 0.251664 0.251664 0.0 1.0000\n Mg Mg24 1.0 0.251076 0.251076 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.748336 0.251664 0.0 1.0000\n Mg Mg26 1.0 0.748924 0.251076 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.251664 0.748336 0.0 1.0000\n Mg Mg28 1.0 0.251076 0.748924 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748336 0.748336 0.0 1.0000\n Mg Mg30 1.0 0.748924 0.748924 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.273196 0.0 1.0000\n O O2 1.0 0.0 0.24785199999999996 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.254089 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.24972500000000003 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.726804 0.0 1.0000\n O O6 1.0 0.0 0.752148 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.745911 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.750275 0.4999999999999999 1.0000\n O O9 1.0 0.24899800000000002 0.24899800000000002 0.250371 1.0000\n O O10 1.0 0.24899800000000002 0.24899800000000002 0.749629 1.0000\n O O11 1.0 0.751002 0.24899800000000002 0.250371 1.0000\n O O12 1.0 0.751002 0.24899800000000002 0.749629 1.0000\n O O13 1.0 0.24899800000000002 0.751002 0.250371 1.0000\n O O14 1.0 0.24899800000000002 0.751002 0.749629 1.0000\n O O15 1.0 0.751002 0.751002 0.250371 1.0000\n O O16 1.0 0.751002 0.751002 0.749629 1.0000\n O O17 1.0 0.0 0.0 0.279567 1.0000\n O O18 1.0 0.0 0.0 0.720433 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.256241 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.743759 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.256241 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.743759 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.251941 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.748059 1.0000\n O O25 1.0 0.273196 0.0 0.0 1.0000\n O O26 1.0 0.24785199999999996 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.726804 0.0 0.0 1.0000\n O O28 1.0 0.752148 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.254089 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.24972500000000003 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745911 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.750275 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg30GaO32Fr\n_chemical_formula_sum \"K1 Mg30 Ga1 O32 Fr1\"\n_cell_length_a 8.606815\n_cell_length_b 8.606815\n_cell_length_c 8.552012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25463 0.0 0.248897 1.0000\n Mg Mg8 1.0 0.25463 0.0 0.751103 1.0000\n Mg Mg9 1.0 0.74537 0.0 0.248897 1.0000\n Mg Mg10 1.0 0.74537 0.0 0.751103 1.0000\n Mg Mg11 1.0 0.250252 0.4999999999999999 0.248986 1.0000\n Mg Mg12 1.0 0.250252 0.4999999999999999 0.751014 1.0000\n Mg Mg13 1.0 0.749748 0.4999999999999999 0.248986 1.0000\n Mg Mg14 1.0 0.749748 0.4999999999999999 0.751014 1.0000\n Mg Mg15 1.0 0.0 0.25463 0.248897 1.0000\n Mg Mg16 1.0 0.0 0.25463 0.751103 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250252 0.248986 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250252 0.751014 1.0000\n Mg Mg19 1.0 0.0 0.74537 0.248897 1.0000\n Mg Mg20 1.0 0.0 0.74537 0.751103 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749748 0.248986 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749748 0.751014 1.0000\n Mg Mg23 1.0 0.251664 0.251664 0.0 1.0000\n Mg Mg24 1.0 0.251076 0.251076 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.748336 0.251664 0.0 1.0000\n Mg Mg26 1.0 0.748924 0.251076 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.251664 0.748336 0.0 1.0000\n Mg Mg28 1.0 0.251076 0.748924 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748336 0.748336 0.0 1.0000\n Mg Mg30 1.0 0.748924 0.748924 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.273196 0.0 1.0000\n O O2 1.0 0.0 0.24785199999999996 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.254089 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.24972500000000003 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.726804 0.0 1.0000\n O O6 1.0 0.0 0.752148 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.745911 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.750275 0.4999999999999999 1.0000\n O O9 1.0 0.24899800000000002 0.24899800000000002 0.250371 1.0000\n O O10 1.0 0.24899800000000002 0.24899800000000002 0.749629 1.0000\n O O11 1.0 0.751002 0.24899800000000002 0.250371 1.0000\n O O12 1.0 0.751002 0.24899800000000002 0.749629 1.0000\n O O13 1.0 0.24899800000000002 0.751002 0.250371 1.0000\n O O14 1.0 0.24899800000000002 0.751002 0.749629 1.0000\n O O15 1.0 0.751002 0.751002 0.250371 1.0000\n O O16 1.0 0.751002 0.751002 0.749629 1.0000\n O O17 1.0 0.0 0.0 0.279567 1.0000\n O O18 1.0 0.0 0.0 0.720433 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.256241 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.743759 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.256241 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.743759 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.251941 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.748059 1.0000\n O O25 1.0 0.273196 0.0 0.0 1.0000\n O O26 1.0 0.24785199999999996 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.726804 0.0 0.0 1.0000\n O O28 1.0 0.752148 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.254089 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.24972500000000003 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745911 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.750275 0.4999999999999999 0.4999999999999999 1.0000\n Fr Fr1 1.0 0.650101172 0.550951216 0.599652558 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "240b3566-4855-4aa6-973b-9ce0253a7784", "mp_id": "mp-1228355", "action_prompt": "Insert a Nb atom in the line between atoms at indices 10 and 33, and the inserted atom must be 1.65 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Sn2Ge4S16Br4\n_chemical_formula_sum \"Ba8 Sn2 Ge4 S16 Br4\"\n_cell_length_a 9.107169\n_cell_length_b 9.29278\n_cell_length_c 12.108653\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.886345 0.741335 0.08204 1.0000\n Ba Ba2 1.0 0.602221 0.25545 0.572676 1.0000\n Ba Ba3 1.0 0.102221 0.24455 0.427324 1.0000\n Ba Ba4 1.0 0.386345 0.758665 0.91796 1.0000\n Ba Ba5 1.0 0.102221 0.75545 0.427324 1.0000\n Ba Ba6 1.0 0.386345 0.241335 0.91796 1.0000\n Ba Ba7 1.0 0.886345 0.258665 0.08204 1.0000\n Ba Ba8 1.0 0.602221 0.7445499999999999 0.572676 1.0000\n Sn Sn1 1.0 0.022795 0.4999999999999999 0.732013 1.0000\n Sn Sn2 1.0 0.522795 0.0 0.267987 1.0000\n Ge Ge1 1.0 0.693913 0.4999999999999999 0.8497799999999999 1.0000\n Ge Ge2 1.0 0.799028 0.4999999999999999 0.33993 1.0000\n Ge Ge3 1.0 0.299028 0.0 0.66007 1.0000\n Ge Ge4 1.0 0.193913 0.0 0.15022 1.0000\n S S1 1.0 0.829872 0.692568 0.8068450000000001 1.0000\n S S2 1.0 0.702155 0.285622 0.312564 1.0000\n S S3 1.0 0.202155 0.214378 0.687436 1.0000\n S S4 1.0 0.329872 0.807432 0.193155 1.0000\n S S5 1.0 0.202155 0.785622 0.687436 1.0000\n S S6 1.0 0.329872 0.192568 0.193155 1.0000\n S S7 1.0 0.829872 0.307432 0.8068450000000001 1.0000\n S S8 1.0 0.702155 0.714378 0.312564 1.0000\n S S9 1.0 0.630729 0.4999999999999999 0.027032 1.0000\n S S10 1.0 0.862397 0.4999999999999999 0.526135 1.0000\n S S11 1.0 0.362397 0.0 0.4738649999999999 1.0000\n S S12 1.0 0.130729 0.0 0.972968 1.0000\n S S13 1.0 0.9896880000000001 0.0 0.249441 1.0000\n S S14 1.0 0.513821 0.0 0.750707 1.0000\n S S15 1.0 0.013820999999999998 0.4999999999999999 0.24929299999999996 1.0000\n S S16 1.0 0.48968799999999996 0.4999999999999999 0.750559 1.0000\n Br Br1 1.0 0.14378 0.4999999999999999 0.973221 1.0000\n Br Br2 1.0 0.357362 0.4999999999999999 0.46347399999999994 1.0000\n Br Br3 1.0 0.857362 0.0 0.536526 1.0000\n Br Br4 1.0 0.64378 0.0 0.026779000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Sn2Ge4S16Br4Nb\n_chemical_formula_sum \"Ba8 Sn2 Ge4 S16 Br4 Nb1\"\n_cell_length_a 9.107169\n_cell_length_b 9.29278\n_cell_length_c 12.108653\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.886345 0.741335 0.08204 1.0000\n Ba Ba2 1.0 0.602221 0.25545 0.572676 1.0000\n Ba Ba3 1.0 0.102221 0.24455 0.427324 1.0000\n Ba Ba4 1.0 0.386345 0.758665 0.91796 1.0000\n Ba Ba5 1.0 0.102221 0.75545 0.427324 1.0000\n Ba Ba6 1.0 0.386345 0.241335 0.91796 1.0000\n Ba Ba7 1.0 0.886345 0.258665 0.08204 1.0000\n Ba Ba8 1.0 0.602221 0.7445499999999999 0.572676 1.0000\n Sn Sn1 1.0 0.022795 0.4999999999999999 0.732013 1.0000\n Sn Sn2 1.0 0.522795 0.0 0.267987 1.0000\n Ge Ge1 1.0 0.693913 0.4999999999999999 0.8497799999999999 1.0000\n Ge Ge2 1.0 0.799028 0.4999999999999999 0.33993 1.0000\n Ge Ge3 1.0 0.299028 0.0 0.66007 1.0000\n Ge Ge4 1.0 0.193913 0.0 0.15022 1.0000\n S S1 1.0 0.829872 0.692568 0.8068450000000001 1.0000\n S S2 1.0 0.702155 0.285622 0.312564 1.0000\n S S3 1.0 0.202155 0.214378 0.687436 1.0000\n S S4 1.0 0.329872 0.807432 0.193155 1.0000\n S S5 1.0 0.202155 0.785622 0.687436 1.0000\n S S6 1.0 0.329872 0.192568 0.193155 1.0000\n S S7 1.0 0.829872 0.307432 0.8068450000000001 1.0000\n S S8 1.0 0.702155 0.714378 0.312564 1.0000\n S S9 1.0 0.630729 0.4999999999999999 0.027032 1.0000\n S S10 1.0 0.862397 0.4999999999999999 0.526135 1.0000\n S S11 1.0 0.362397 0.0 0.4738649999999999 1.0000\n S S12 1.0 0.130729 0.0 0.972968 1.0000\n S S13 1.0 0.9896880000000001 0.0 0.249441 1.0000\n S S14 1.0 0.513821 0.0 0.750707 1.0000\n S S15 1.0 0.013820999999999998 0.4999999999999999 0.24929299999999996 1.0000\n S S16 1.0 0.48968799999999996 0.4999999999999999 0.750559 1.0000\n Br Br1 1.0 0.14378 0.4999999999999999 0.973221 1.0000\n Br Br2 1.0 0.357362 0.4999999999999999 0.46347399999999994 1.0000\n Br Br3 1.0 0.857362 0.0 0.536526 1.0000\n Br Br4 1.0 0.64378 0.0 0.026779000000000004 1.0000\n Nb Nb1 1.0 0.6863930500000001 0.4249999999999999 0.7263298499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e132ecd1-28ae-4de7-9a6e-866bbdcbc909", "mp_id": "mp-850934", "action_prompt": "Insert a Cs atom in the line between atoms at indices 7 and 8, and the inserted atom must be 2.76 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O11F\n_chemical_formula_sum \"Fe6 O11 F1\"\n_cell_length_a 4.633818\n_cell_length_b 5.50847985\n_cell_length_c 7.55472791\n_cell_angle_alpha 84.91090458999999\n_cell_angle_beta 89.07644466999999\n_cell_angle_gamma 88.78384201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5175649999999999 0.842909 0.6727549999999998 1.0000\n Fe Fe2 1.0 0.49751399999999996 0.498358 0.99793 1.0000\n Fe Fe3 1.0 0.498995 0.16799000000000006 0.3344269999999998 1.0000\n Fe Fe4 1.0 0.9937889999999999 0.32387900000000003 0.6685139999999999 1.0000\n Fe Fe5 1.0 0.986342 0.665662 0.32398699999999986 1.0000\n Fe Fe6 1.0 0.00364 0.000369 0.0009059999999999998 1.0000\n O O1 1.0 0.8115759999999999 0.3778000000000001 0.4372559999999998 1.0000\n O O2 1.0 0.814941 0.030432000000000032 0.7794159999999998 1.0000\n O O3 1.0 0.803697 0.711222 0.09404499999999999 1.0000\n O O4 1.0 0.692238 0.208277 0.10417899999999995 1.0000\n O O5 1.0 0.688925 0.534044 0.767218 1.0000\n O O6 1.0 0.692192 0.8738850000000001 0.43709699999999985 1.0000\n O O7 1.0 0.310614 0.13042800000000002 0.564615 1.0000\n O O8 1.0 0.305939 0.463039 0.23105499999999993 1.0000\n O O9 1.0 0.3077579999999999 0.7886820000000002 0.8955359999999997 1.0000\n O O10 1.0 0.185267 0.9601970000000001 0.22638499999999992 1.0000\n O O11 1.0 0.19194700000000003 0.286848 0.8999679999999997 1.0000\n F F1 1.0 0.19706100000000001 0.635979 0.56471 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O11FCs\n_chemical_formula_sum \"Fe6 O11 F1 Cs1\"\n_cell_length_a 4.633818\n_cell_length_b 5.50847985\n_cell_length_c 7.55472791\n_cell_angle_alpha 84.91090458999999\n_cell_angle_beta 89.07644466999999\n_cell_angle_gamma 88.78384201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5175649999999999 0.842909 0.6727549999999998 1.0000\n Fe Fe2 1.0 0.49751399999999996 0.498358 0.99793 1.0000\n Fe Fe3 1.0 0.498995 0.16799000000000006 0.3344269999999998 1.0000\n Fe Fe4 1.0 0.9937889999999999 0.32387900000000003 0.6685139999999999 1.0000\n Fe Fe5 1.0 0.986342 0.665662 0.32398699999999986 1.0000\n Fe Fe6 1.0 0.00364 0.000369 0.0009059999999999998 1.0000\n O O1 1.0 0.8115759999999999 0.3778000000000001 0.4372559999999998 1.0000\n O O2 1.0 0.814941 0.030432000000000032 0.7794159999999998 1.0000\n O O3 1.0 0.803697 0.711222 0.09404499999999999 1.0000\n O O4 1.0 0.692238 0.208277 0.10417899999999995 1.0000\n O O5 1.0 0.688925 0.534044 0.767218 1.0000\n O O6 1.0 0.692192 0.8738850000000001 0.43709699999999985 1.0000\n O O7 1.0 0.310614 0.13042800000000002 0.564615 1.0000\n O O8 1.0 0.305939 0.463039 0.23105499999999993 1.0000\n O O9 1.0 0.3077579999999999 0.7886820000000002 0.8955359999999997 1.0000\n O O10 1.0 0.185267 0.9601970000000001 0.22638499999999992 1.0000\n O O11 1.0 0.19194700000000003 0.286848 0.8999679999999997 1.0000\n F F1 1.0 0.19706100000000001 0.635979 0.56471 1.0000\n Cs Cs1 1.0 0.809869956 0.33746829000000006 0.4703136789999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0f3d7f9-2022-44bf-9d38-57e297a1d54a", "mp_id": "mp-26228", "action_prompt": "Insert a Ru atom in the line between atoms at indices 20 and 2, and the inserted atom must be 2.11 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P8O28\n_chemical_formula_sum \"V4 P8 O28\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P8O28Ru\n_chemical_formula_sum \"V4 P8 O28 Ru1\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n Ru Ru1 1.0 0.4179062610000001 0.723267653 0.255807072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2db21266-2801-49be-8971-b3fa803535a1", "mp_id": "mp-568136", "action_prompt": "Insert a Db atom in the line between atoms at indices 19 and 12, and the inserted atom must be 2.32 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6V6Br18\n_chemical_formula_sum \"Rb6 V6 Br18\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6V6Br18Db\n_chemical_formula_sum \"Rb6 V6 Br18 Db1\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n Db Db1 1.0 0.5993805666300001 0.72556159552 0.7604808999199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d0bb73a-a0ea-4791-a9da-5e345c8cefb9", "mp_id": "mp-1193101", "action_prompt": "Insert a Ds atom in the line between atoms at indices 23 and 11, and the inserted atom must be 3.40 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Mn6O18\n_chemical_formula_sum \"Sr6 Mn6 O18\"\n_cell_length_a 5.42140775\n_cell_length_b 5.42140784\n_cell_length_c 13.37753335\n_cell_angle_alpha 89.99999897\n_cell_angle_beta 90.0000015\n_cell_angle_gamma 119.99995005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 7.000000000000002e-08 0.25000007 1.0000\n Sr Sr2 1.0 0.99999985 9.999999999999995e-09 0.7499999200000004 1.0000\n Sr Sr3 1.0 0.33333309 0.66666679 0.4102200800000001 1.0000\n Sr Sr4 1.0 0.6666667100000001 0.3333332 0.5897629 1.0000\n Sr Sr5 1.0 0.66666679 0.33333325 0.9102370100000003 1.0000\n Sr Sr6 1.0 0.3333331900000001 0.6666668200000002 0.08978017 1.0000\n Mn Mn1 1.0 9.000000000000005e-08 0.0 0.49999580000000016 1.0000\n Mn Mn2 1.0 0.0 1.9999999999999994e-08 4.160000000000001e-06 1.0000\n Mn Mn3 1.0 0.33333331000000016 0.6666666600000001 0.65585188 1.0000\n Mn Mn4 1.0 0.6666666599999999 0.3333335 0.3441454300000001 1.0000\n Mn Mn5 1.0 0.66666663 0.33333345 0.15585461 1.0000\n Mn Mn6 1.0 0.33333325 0.66666668 0.8441481400000002 1.0000\n O O1 1.0 0.51439271 0.48560797000000006 0.24999998 1.0000\n O O2 1.0 0.51439265 0.0287851 0.24999997 1.0000\n O O3 1.0 0.97121499 0.48560675000000003 0.24999997 1.0000\n O O4 1.0 0.48560559 0.51439514 0.75000002 1.0000\n O O5 1.0 0.4856042300000001 0.97121068 0.7499999900000001 1.0000\n O O6 1.0 0.028789350000000026 0.51439515 0.7499999900000001 1.0000\n O O7 1.0 0.83534475 0.16465498000000006 0.4188781300000001 1.0000\n O O8 1.0 0.83534506 0.67068998 0.41887798 1.0000\n O O9 1.0 0.32931011000000004 0.16465547 0.41887797000000015 1.0000\n O O10 1.0 0.16465768999999997 0.83534189 0.58111149 1.0000\n O O11 1.0 0.16465789000000006 0.32931470000000007 0.5811120600000002 1.0000\n O O12 1.0 0.67068534 0.83534252 0.58111205 1.0000\n O O13 1.0 0.16465753999999994 0.83534209 0.9188885200000002 1.0000\n O O14 1.0 0.16465779 0.32931471 0.91888803 1.0000\n O O15 1.0 0.67068532 0.83534267 0.91888803 1.0000\n O O16 1.0 0.83534447 0.16465519 0.08112159000000001 1.0000\n O O17 1.0 0.83534506 0.6706901600000001 0.08112203 1.0000\n O O18 1.0 0.32930989000000005 0.1646554 0.08112204000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Mn6O18Ds\n_chemical_formula_sum \"Sr6 Mn6 O18 Ds1\"\n_cell_length_a 5.42140775\n_cell_length_b 5.42140784\n_cell_length_c 13.37753335\n_cell_angle_alpha 89.99999897\n_cell_angle_beta 90.0000015\n_cell_angle_gamma 119.99995005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 7.000000000000002e-08 0.25000007 1.0000\n Sr Sr2 1.0 0.99999985 9.999999999999995e-09 0.7499999200000004 1.0000\n Sr Sr3 1.0 0.33333309 0.66666679 0.4102200800000001 1.0000\n Sr Sr4 1.0 0.6666667100000001 0.3333332 0.5897629 1.0000\n Sr Sr5 1.0 0.66666679 0.33333325 0.9102370100000003 1.0000\n Sr Sr6 1.0 0.3333331900000001 0.6666668200000002 0.08978017 1.0000\n Mn Mn1 1.0 9.000000000000005e-08 0.0 0.49999580000000016 1.0000\n Mn Mn2 1.0 0.0 1.9999999999999994e-08 4.160000000000001e-06 1.0000\n Mn Mn3 1.0 0.33333331000000016 0.6666666600000001 0.65585188 1.0000\n Mn Mn4 1.0 0.6666666599999999 0.3333335 0.3441454300000001 1.0000\n Mn Mn5 1.0 0.66666663 0.33333345 0.15585461 1.0000\n Mn Mn6 1.0 0.33333325 0.66666668 0.8441481400000002 1.0000\n O O1 1.0 0.51439271 0.48560797000000006 0.24999998 1.0000\n O O2 1.0 0.51439265 0.0287851 0.24999997 1.0000\n O O3 1.0 0.97121499 0.48560675000000003 0.24999997 1.0000\n O O4 1.0 0.48560559 0.51439514 0.75000002 1.0000\n O O5 1.0 0.4856042300000001 0.97121068 0.7499999900000001 1.0000\n O O6 1.0 0.028789350000000026 0.51439515 0.7499999900000001 1.0000\n O O7 1.0 0.83534475 0.16465498000000006 0.4188781300000001 1.0000\n O O8 1.0 0.83534506 0.67068998 0.41887798 1.0000\n O O9 1.0 0.32931011000000004 0.16465547 0.41887797000000015 1.0000\n O O10 1.0 0.16465768999999997 0.83534189 0.58111149 1.0000\n O O11 1.0 0.16465789000000006 0.32931470000000007 0.5811120600000002 1.0000\n O O12 1.0 0.67068534 0.83534252 0.58111205 1.0000\n O O13 1.0 0.16465753999999994 0.83534209 0.9188885200000002 1.0000\n O O14 1.0 0.16465779 0.32931471 0.91888803 1.0000\n O O15 1.0 0.67068532 0.83534267 0.91888803 1.0000\n O O16 1.0 0.83534447 0.16465519 0.08112159000000001 1.0000\n O O17 1.0 0.83534506 0.6706901600000001 0.08112203 1.0000\n O O18 1.0 0.32930989000000005 0.1646554 0.08112204000000005 1.0000\n Ds Ds1 1.0 0.37347814871 0.68673910496 0.8128468452900002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c14242c-555c-4538-ba6d-ebce654c3385", "mp_id": "mp-755554", "action_prompt": "Insert a Bi atom in the line between atoms at indices 10 and 11, and the inserted atom must be 1.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F8\n_chemical_formula_sum \"Li2 Fe2 F8\"\n_cell_length_a 4.58985747\n_cell_length_b 5.536503\n_cell_length_c 4.94910913\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.89908099999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.64645589 0.75 1.0000\n Li Li2 1.0 0.4999999999999999 0.35354411 0.25 1.0000\n Fe Fe1 1.0 0.0 0.17144788 0.75 1.0000\n Fe Fe2 1.0 0.0 0.82855212 0.25 1.0000\n F F1 1.0 0.22464887 0.88956395 0.9226005699999998 1.0000\n F F2 1.0 0.22464887 0.11043605 0.42260057000000006 1.0000\n F F3 1.0 0.26327715 0.38134201 0.91433973 1.0000\n F F4 1.0 0.26327715 0.61865799 0.41433973 1.0000\n F F5 1.0 0.73672285 0.38134201 0.58566027 1.0000\n F F6 1.0 0.73672285 0.61865799 0.08566027 1.0000\n F F7 1.0 0.77535113 0.88956395 0.57739943 1.0000\n F F8 1.0 0.77535113 0.11043605 0.07739943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F8Bi\n_chemical_formula_sum \"Li2 Fe2 F8 Bi1\"\n_cell_length_a 4.58985747\n_cell_length_b 5.536503\n_cell_length_c 4.94910913\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.89908099999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.64645589 0.75 1.0000\n Li Li2 1.0 0.4999999999999999 0.35354411 0.25 1.0000\n Fe Fe1 1.0 0.0 0.17144788 0.75 1.0000\n Fe Fe2 1.0 0.0 0.82855212 0.25 1.0000\n F F1 1.0 0.22464887 0.88956395 0.9226005699999998 1.0000\n F F2 1.0 0.22464887 0.11043605 0.42260057000000006 1.0000\n F F3 1.0 0.26327715 0.38134201 0.91433973 1.0000\n F F4 1.0 0.26327715 0.61865799 0.41433973 1.0000\n F F5 1.0 0.73672285 0.38134201 0.58566027 1.0000\n F F6 1.0 0.73672285 0.61865799 0.08566027 1.0000\n F F7 1.0 0.77535113 0.88956395 0.57739943 1.0000\n F F8 1.0 0.77535113 0.11043605 0.07739943 1.0000\n Bi Bi1 1.0 0.77535113 0.7298427305 0.47489943 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9957f623-ed53-413a-bf09-453148dc0500", "mp_id": "mp-754851", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 20, and the inserted atom must be 5.61 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co4Sn4O16\n_chemical_formula_sum \"Li8 Co4 Sn4 O16\"\n_cell_length_a 5.96131296\n_cell_length_b 8.06893522\n_cell_length_c 8.06876536\n_cell_angle_alpha 111.35697518\n_cell_angle_beta 68.32025619\n_cell_angle_gamma 111.68295944000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.37480699999999995 0.3748179999999998 0.125185 1.0000\n Li Li2 1.0 0.625192 0.125183 0.37482 1.0000\n Li Li3 1.0 0.8746399999999998 0.8746559999999997 0.625361 1.0000\n Li Li4 1.0 0.12535999999999992 0.6253579999999996 0.874655 1.0000\n Li Li5 1.0 0.2500949999999999 0.24999899999999994 0.749996 1.0000\n Li Li6 1.0 0.5000029999999994 0.9998249999999994 0.999823 1.0000\n Li Li7 1.0 0.749908 0.7499970000000001 0.249993 1.0000\n Li Li8 1.0 9.999999998772725e-07 0.5001769999999998 0.500176 1.0000\n Co Co1 1.0 0.875605 0.375617 0.12436 1.0000\n Co Co2 1.0 0.1243809999999999 0.12434699999999996 0.375631 1.0000\n Co Co3 1.0 0.3755619999999999 0.875579 0.624417 1.0000\n Co Co4 1.0 0.6244159999999996 0.6243969999999996 0.8756000000000002 1.0000\n Sn Sn1 1.0 0.24984699999999987 0.7500039999999997 0.25 1.0000\n Sn Sn2 1.0 0.49999799999999983 0.5000779999999997 0.500086 1.0000\n Sn Sn3 1.0 0.750145 0.24997499999999992 0.750003 1.0000\n Sn Sn4 1.0 0.9999939999999995 0.9999209999999996 0.99993 1.0000\n O O1 1.0 0.8752549999999997 0.6181839999999996 0.367874 1.0000\n O O2 1.0 0.1247509999999998 0.36786499999999983 0.618187 1.0000\n O O3 1.0 0.3752849999999999 0.117703 0.867517 1.0000\n O O4 1.0 0.6247149999999998 0.8675199999999996 0.11771899999999999 1.0000\n O O5 1.0 0.875015 0.132118 0.881826 1.0000\n O O6 1.0 0.12496899999999983 0.8818229999999997 0.132128 1.0000\n O O7 1.0 0.3748869999999997 0.6324769999999996 0.382298 1.0000\n O O8 1.0 0.6250989999999997 0.3822809999999998 0.632473 1.0000\n O O9 1.0 0.250349 0.523286 0.023244999999999995 1.0000\n O O10 1.0 0.5000059999999998 0.27406299999999983 0.274039 1.0000\n O O11 1.0 0.7496519999999994 0.023262 0.523264 1.0000\n O O12 1.0 5.999999999859597e-06 0.7739619999999997 0.773946 1.0000\n O O13 1.0 1.3999999999957956e-05 0.2259309999999999 0.225911 1.0000\n O O14 1.0 0.2502989999999999 0.9767459999999998 0.476781 1.0000\n O O15 1.0 0.500013 0.7260509999999997 0.726032 1.0000\n O O16 1.0 0.7497359999999998 0.47679499999999986 0.976722 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co4Sn4O16Mc\n_chemical_formula_sum \"Li8 Co4 Sn4 O16 Mc1\"\n_cell_length_a 5.96131296\n_cell_length_b 8.06893522\n_cell_length_c 8.06876536\n_cell_angle_alpha 111.35697518\n_cell_angle_beta 68.32025619\n_cell_angle_gamma 111.68295944000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.37480699999999995 0.3748179999999998 0.125185 1.0000\n Li Li2 1.0 0.625192 0.125183 0.37482 1.0000\n Li Li3 1.0 0.8746399999999998 0.8746559999999997 0.625361 1.0000\n Li Li4 1.0 0.12535999999999992 0.6253579999999996 0.874655 1.0000\n Li Li5 1.0 0.2500949999999999 0.24999899999999994 0.749996 1.0000\n Li Li6 1.0 0.5000029999999994 0.9998249999999994 0.999823 1.0000\n Li Li7 1.0 0.749908 0.7499970000000001 0.249993 1.0000\n Li Li8 1.0 9.999999998772725e-07 0.5001769999999998 0.500176 1.0000\n Co Co1 1.0 0.875605 0.375617 0.12436 1.0000\n Co Co2 1.0 0.1243809999999999 0.12434699999999996 0.375631 1.0000\n Co Co3 1.0 0.3755619999999999 0.875579 0.624417 1.0000\n Co Co4 1.0 0.6244159999999996 0.6243969999999996 0.8756000000000002 1.0000\n Sn Sn1 1.0 0.24984699999999987 0.7500039999999997 0.25 1.0000\n Sn Sn2 1.0 0.49999799999999983 0.5000779999999997 0.500086 1.0000\n Sn Sn3 1.0 0.750145 0.24997499999999992 0.750003 1.0000\n Sn Sn4 1.0 0.9999939999999995 0.9999209999999996 0.99993 1.0000\n O O1 1.0 0.8752549999999997 0.6181839999999996 0.367874 1.0000\n O O2 1.0 0.1247509999999998 0.36786499999999983 0.618187 1.0000\n O O3 1.0 0.3752849999999999 0.117703 0.867517 1.0000\n O O4 1.0 0.6247149999999998 0.8675199999999996 0.11771899999999999 1.0000\n O O5 1.0 0.875015 0.132118 0.881826 1.0000\n O O6 1.0 0.12496899999999983 0.8818229999999997 0.132128 1.0000\n O O7 1.0 0.3748869999999997 0.6324769999999996 0.382298 1.0000\n O O8 1.0 0.6250989999999997 0.3822809999999998 0.632473 1.0000\n O O9 1.0 0.250349 0.523286 0.023244999999999995 1.0000\n O O10 1.0 0.5000059999999998 0.27406299999999983 0.274039 1.0000\n O O11 1.0 0.7496519999999994 0.023262 0.523264 1.0000\n O O12 1.0 5.999999999859597e-06 0.7739619999999997 0.773946 1.0000\n O O13 1.0 1.3999999999957956e-05 0.2259309999999999 0.225911 1.0000\n O O14 1.0 0.2502989999999999 0.9767459999999998 0.476781 1.0000\n O O15 1.0 0.500013 0.7260509999999997 0.726032 1.0000\n O O16 1.0 0.7497359999999998 0.47679499999999986 0.976722 1.0000\n Mc Mc1 1.0 0.565260044 0.26241088599999984 0.7467219 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d73b9f8e-ce3c-43a8-8b98-2f6bb15723ce", "mp_id": "mp-558289", "action_prompt": "Insert a Y atom in the line between atoms at indices 43 and 47, and the inserted atom must be 7.15 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ag8Se8O32\n_chemical_formula_sum \"U4 Ag8 Se8 O32\"\n_cell_length_a 6.633157\n_cell_length_b 5.998611\n_cell_length_c 21.68985918\n_cell_angle_alpha 80.49377908\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.589372 0.277754 0.145171 1.0000\n U U2 1.0 0.08937199999999998 0.7222459999999999 0.354829 1.0000\n U U3 1.0 0.410628 0.7222459999999999 0.8548290000000001 1.0000\n U U4 1.0 0.910628 0.277754 0.645171 1.0000\n Ag Ag1 1.0 0.596384 0.2693989999999999 0.339508 1.0000\n Ag Ag2 1.0 0.09638399999999998 0.730601 0.160492 1.0000\n Ag Ag3 1.0 0.604064 0.76145 0.4584790000000001 1.0000\n Ag Ag4 1.0 0.104064 0.23855 0.041521 1.0000\n Ag Ag5 1.0 0.395936 0.23855 0.541521 1.0000\n Ag Ag6 1.0 0.403616 0.730601 0.660492 1.0000\n Ag Ag7 1.0 0.895936 0.76145 0.958479 1.0000\n Ag Ag8 1.0 0.903616 0.26939900000000006 0.839508 1.0000\n Se Se1 1.0 0.561486 0.8043109999999998 0.27511 1.0000\n Se Se2 1.0 0.15521299999999996 0.7377769999999999 0.523795 1.0000\n Se Se3 1.0 0.4385139999999999 0.195689 0.72489 1.0000\n Se Se4 1.0 0.655213 0.2622229999999999 0.976205 1.0000\n Se Se5 1.0 0.844787 0.26222299999999993 0.47620500000000004 1.0000\n Se Se6 1.0 0.06148599999999999 0.195689 0.22489 1.0000\n Se Se7 1.0 0.938514 0.8043109999999998 0.77511 1.0000\n Se Se8 1.0 0.344787 0.7377769999999999 0.023795 1.0000\n O O1 1.0 0.748373 0.3328579999999999 0.545069 1.0000\n O O2 1.0 0.808683 0.540249 0.664421 1.0000\n O O3 1.0 0.640205 0.08626700000000001 0.250874 1.0000\n O O4 1.0 0.639685 0.532854 0.932262 1.0000\n O O5 1.0 0.308683 0.459751 0.8355790000000001 1.0000\n O O6 1.0 0.721324 0.662208 0.803515 1.0000\n O O7 1.0 0.558464 0.15126000000000003 0.656778 1.0000\n O O8 1.0 0.058464 0.84874 0.843222 1.0000\n O O9 1.0 0.623485 0.16692599999999994 0.448076 1.0000\n O O10 1.0 0.492332 0.012174999999999997 0.127008 1.0000\n O O11 1.0 0.992332 0.9878249999999997 0.372992 1.0000\n O O12 1.0 0.507668 0.9878249999999997 0.872992 1.0000\n O O13 1.0 0.751627 0.33285800000000004 0.045069 1.0000\n O O14 1.0 0.8765149999999998 0.16692600000000005 0.948076 1.0000\n O O15 1.0 0.360315 0.467146 0.067738 1.0000\n O O16 1.0 0.278676 0.3377919999999998 0.19648500000000002 1.0000\n O O17 1.0 0.221324 0.33779200000000004 0.696485 1.0000\n O O18 1.0 0.441536 0.84874 0.343222 1.0000\n O O19 1.0 0.248373 0.6671419999999999 0.9549310000000001 1.0000\n O O20 1.0 0.691317 0.540249 0.164421 1.0000\n O O21 1.0 0.7786759999999998 0.662208 0.303515 1.0000\n O O22 1.0 0.860315 0.532854 0.43226200000000004 1.0000\n O O23 1.0 0.251627 0.667142 0.454931 1.0000\n O O24 1.0 0.140205 0.9137329999999999 0.249126 1.0000\n O O25 1.0 0.007668 0.012174999999999988 0.627008 1.0000\n O O26 1.0 0.359795 0.9137330000000001 0.749126 1.0000\n O O27 1.0 0.941536 0.15126 0.156778 1.0000\n O O28 1.0 0.859795 0.08626700000000002 0.750874 1.0000\n O O29 1.0 0.139685 0.467146 0.567738 1.0000\n O O30 1.0 0.123485 0.833074 0.051924 1.0000\n O O31 1.0 0.191317 0.45975099999999997 0.335579 1.0000\n O O32 1.0 0.376515 0.833074 0.551924 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ag8Se8O32Y\n_chemical_formula_sum \"U4 Ag8 Se8 O32 Y1\"\n_cell_length_a 6.633157\n_cell_length_b 5.998611\n_cell_length_c 21.68985918\n_cell_angle_alpha 80.49377908\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.589372 0.277754 0.145171 1.0000\n U U2 1.0 0.08937199999999998 0.7222459999999999 0.354829 1.0000\n U U3 1.0 0.410628 0.7222459999999999 0.8548290000000001 1.0000\n U U4 1.0 0.910628 0.277754 0.645171 1.0000\n Ag Ag1 1.0 0.596384 0.2693989999999999 0.339508 1.0000\n Ag Ag2 1.0 0.09638399999999998 0.730601 0.160492 1.0000\n Ag Ag3 1.0 0.604064 0.76145 0.4584790000000001 1.0000\n Ag Ag4 1.0 0.104064 0.23855 0.041521 1.0000\n Ag Ag5 1.0 0.395936 0.23855 0.541521 1.0000\n Ag Ag6 1.0 0.403616 0.730601 0.660492 1.0000\n Ag Ag7 1.0 0.895936 0.76145 0.958479 1.0000\n Ag Ag8 1.0 0.903616 0.26939900000000006 0.839508 1.0000\n Se Se1 1.0 0.561486 0.8043109999999998 0.27511 1.0000\n Se Se2 1.0 0.15521299999999996 0.7377769999999999 0.523795 1.0000\n Se Se3 1.0 0.4385139999999999 0.195689 0.72489 1.0000\n Se Se4 1.0 0.655213 0.2622229999999999 0.976205 1.0000\n Se Se5 1.0 0.844787 0.26222299999999993 0.47620500000000004 1.0000\n Se Se6 1.0 0.06148599999999999 0.195689 0.22489 1.0000\n Se Se7 1.0 0.938514 0.8043109999999998 0.77511 1.0000\n Se Se8 1.0 0.344787 0.7377769999999999 0.023795 1.0000\n O O1 1.0 0.748373 0.3328579999999999 0.545069 1.0000\n O O2 1.0 0.808683 0.540249 0.664421 1.0000\n O O3 1.0 0.640205 0.08626700000000001 0.250874 1.0000\n O O4 1.0 0.639685 0.532854 0.932262 1.0000\n O O5 1.0 0.308683 0.459751 0.8355790000000001 1.0000\n O O6 1.0 0.721324 0.662208 0.803515 1.0000\n O O7 1.0 0.558464 0.15126000000000003 0.656778 1.0000\n O O8 1.0 0.058464 0.84874 0.843222 1.0000\n O O9 1.0 0.623485 0.16692599999999994 0.448076 1.0000\n O O10 1.0 0.492332 0.012174999999999997 0.127008 1.0000\n O O11 1.0 0.992332 0.9878249999999997 0.372992 1.0000\n O O12 1.0 0.507668 0.9878249999999997 0.872992 1.0000\n O O13 1.0 0.751627 0.33285800000000004 0.045069 1.0000\n O O14 1.0 0.8765149999999998 0.16692600000000005 0.948076 1.0000\n O O15 1.0 0.360315 0.467146 0.067738 1.0000\n O O16 1.0 0.278676 0.3377919999999998 0.19648500000000002 1.0000\n O O17 1.0 0.221324 0.33779200000000004 0.696485 1.0000\n O O18 1.0 0.441536 0.84874 0.343222 1.0000\n O O19 1.0 0.248373 0.6671419999999999 0.9549310000000001 1.0000\n O O20 1.0 0.691317 0.540249 0.164421 1.0000\n O O21 1.0 0.7786759999999998 0.662208 0.303515 1.0000\n O O22 1.0 0.860315 0.532854 0.43226200000000004 1.0000\n O O23 1.0 0.251627 0.667142 0.454931 1.0000\n O O24 1.0 0.140205 0.9137329999999999 0.249126 1.0000\n O O25 1.0 0.007668 0.012174999999999988 0.627008 1.0000\n O O26 1.0 0.359795 0.9137330000000001 0.749126 1.0000\n O O27 1.0 0.941536 0.15126 0.156778 1.0000\n O O28 1.0 0.859795 0.08626700000000002 0.750874 1.0000\n O O29 1.0 0.139685 0.467146 0.567738 1.0000\n O O30 1.0 0.123485 0.833074 0.051924 1.0000\n O O31 1.0 0.191317 0.45975099999999997 0.335579 1.0000\n O O32 1.0 0.376515 0.833074 0.551924 1.0000\n Y Y1 1.0 0.56332392 0.427182992 0.544153824 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b69f9743-5831-4e4c-b46b-6ed77948261a", "mp_id": "mp-705637", "action_prompt": "Insert a Zn atom in the line between atoms at indices 42 and 24, and the inserted atom must be 2.92 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni16P16O64\n_chemical_formula_sum \"Ni16 P16 O64\"\n_cell_length_a 10.05901078\n_cell_length_b 10.05901078\n_cell_length_c 17.32806444\n_cell_angle_alpha 72.16719953\n_cell_angle_beta 72.16719953\n_cell_angle_gamma 59.26168524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.12920499999999996 0.500484 0.812882 1.0000\n Ni Ni2 1.0 0.376087 0.24226600000000004 0.561723 1.0000\n Ni Ni3 1.0 0.6261149999999999 0.5579330000000001 0.812429 1.0000\n Ni Ni4 1.0 0.629354 0.059449999999999996 0.812931 1.0000\n Ni Ni5 1.0 0.24922099999999994 0.874563 0.061727 1.0000\n Ni Ni6 1.0 0.242266 0.376087 0.061723 1.0000\n Ni Ni7 1.0 0.059450000000000044 0.629354 0.312931 1.0000\n Ni Ni8 1.0 0.1296640000000001 0.0010360000000000972 0.8145669999999997 1.0000\n Ni Ni9 1.0 0.8140839999999999 0.7481519999999999 0.561752 1.0000\n Ni Ni10 1.0 0.557933 0.626115 0.312429 1.0000\n Ni Ni11 1.0 0.31420400000000004 0.745734 0.561655 1.0000\n Ni Ni12 1.0 0.745734 0.314204 0.061655 1.0000\n Ni Ni13 1.0 0.7481519999999999 0.814084 0.06175200000000001 1.0000\n Ni Ni14 1.0 0.500484 0.129205 0.312882 1.0000\n Ni Ni15 1.0 0.874563 0.249221 0.561727 1.0000\n Ni Ni16 1.0 0.0010359999999999855 0.129664 0.314567 1.0000\n P P1 1.0 0.37431999999999993 0.43439000000000005 0.374571 1.0000\n P P2 1.0 0.557668 0.128584 0.12481300000000001 1.0000\n P P3 1.0 0.1285839999999999 0.557668 0.624813 1.0000\n P P4 1.0 0.936387 0.81671 0.874479 1.0000\n P P5 1.0 0.688035 0.06140200000000001 0.623194 1.0000\n P P6 1.0 0.3171530000000001 0.9334849999999999 0.374629 1.0000\n P P7 1.0 0.87451 0.43708100000000005 0.373729 1.0000\n P P8 1.0 0.43708099999999983 0.87451 0.873729 1.0000\n P P9 1.0 0.43438999999999994 0.37432000000000004 0.874571 1.0000\n P P10 1.0 0.185459 0.058819 0.624359 1.0000\n P P11 1.0 0.061402000000000165 0.6880349999999997 0.123194 1.0000\n P P12 1.0 0.5629550000000001 0.629329 0.124862 1.0000\n P P13 1.0 0.933485 0.31715299999999996 0.874629 1.0000\n P P14 1.0 0.058819000000000024 0.185459 0.124359 1.0000\n P P15 1.0 0.6293290000000001 0.562955 0.624862 1.0000\n P P16 1.0 0.8167100000000002 0.936387 0.37447899999999984 1.0000\n O O1 1.0 0.829014 0.09186 0.353648 1.0000\n O O2 1.0 0.6404300000000002 0.9837279999999999 0.38311 1.0000\n O O3 1.0 0.37764199999999987 0.8279770000000001 0.45510199999999984 1.0000\n O O4 1.0 0.337212 0.33084700000000006 0.455885 1.0000\n O O5 1.0 0.4207389999999999 0.8380619999999999 0.303557 1.0000\n O O6 1.0 0.091431 0.10740500000000001 0.709114 1.0000\n O O7 1.0 0.6207889999999998 0.5876950000000001 0.206115 1.0000\n O O8 1.0 0.8874899999999999 0.218008 0.131399 1.0000\n O O9 1.0 0.08672599999999998 0.17606300000000003 0.556822 1.0000\n O O10 1.0 0.592505 0.725348 0.853203 1.0000\n O O11 1.0 0.5733969999999999 0.48422099999999996 0.103926 1.0000\n O O12 1.0 0.34039799999999976 0.434794 0.803794 1.0000\n O O13 1.0 0.5876949999999999 0.620789 0.706115 1.0000\n O O14 1.0 0.21800799999999998 0.88749 0.631399 1.0000\n O O15 1.0 0.14059000000000005 0.9812609999999999 0.384009 1.0000\n O O16 1.0 0.8307060000000003 0.87701 0.954919 1.0000\n O O17 1.0 0.4842209999999999 0.573397 0.603926 1.0000\n O O18 1.0 0.9216800000000002 0.841349 0.3032699999999998 1.0000\n O O19 1.0 0.670879 0.687448 0.053452 1.0000\n O O20 1.0 0.43479399999999996 0.340398 0.303794 1.0000\n O O21 1.0 0.9838919999999999 0.570442 0.602348 1.0000\n O O22 1.0 0.10740500000000003 0.09143099999999998 0.209114 1.0000\n O O23 1.0 0.839353 0.33251499999999995 0.455292 1.0000\n O O24 1.0 0.592558 0.227077 0.854172 1.0000\n O O25 1.0 0.22707699999999992 0.592558 0.354172 1.0000\n O O26 1.0 0.6077379999999999 0.086021 0.208914 1.0000\n O O27 1.0 0.9837280000000002 0.64043 0.88311 1.0000\n O O28 1.0 0.17180500000000004 0.588207 0.054876 1.0000\n O O29 1.0 0.8413489999999997 0.92168 0.80327 1.0000\n O O30 1.0 0.11740099999999998 0.592895 0.205988 1.0000\n O O31 1.0 0.8463229999999999 0.06999599999999999 0.597181 1.0000\n O O32 1.0 0.592895 0.11740099999999999 0.705988 1.0000\n O O33 1.0 0.33251500000000017 0.8393530000000002 0.9552919999999997 1.0000\n O O34 1.0 0.34499800000000014 0.06491099999999998 0.599792 1.0000\n O O35 1.0 0.498584 0.476849 0.38133 1.0000\n O O36 1.0 0.8882680000000001 0.7230070000000001 0.13258999999999993 1.0000\n O O37 1.0 0.5704419999999998 0.9838919999999999 0.102348 1.0000\n O O38 1.0 0.09185999999999998 0.8290139999999999 0.853648 1.0000\n O O39 1.0 0.3835740000000001 0.258508 0.132215 1.0000\n O O40 1.0 0.7253479999999999 0.592505 0.353203 1.0000\n O O41 1.0 0.184548 0.66994 0.556129 1.0000\n O O42 1.0 0.08602100000000018 0.6077380000000001 0.7089139999999997 1.0000\n O O43 1.0 0.938431 0.340767 0.303624 1.0000\n O O44 1.0 0.7230069999999998 0.888268 0.63259 1.0000\n O O45 1.0 0.33084700000000006 0.33721200000000007 0.9558849999999998 1.0000\n O O46 1.0 0.6699399999999999 0.184548 0.056129 1.0000\n O O47 1.0 0.4768490000000002 0.498584 0.8813299999999996 1.0000\n O O48 1.0 0.4824410000000001 0.9963220000000003 0.8807039999999997 1.0000\n O O49 1.0 0.25850799999999996 0.383574 0.632215 1.0000\n O O50 1.0 0.588207 0.17180500000000012 0.5548759999999997 1.0000\n O O51 1.0 0.329824 0.08884299999999999 0.35315 1.0000\n O O52 1.0 0.3407670000000002 0.938431 0.8036239999999997 1.0000\n O O53 1.0 0.838062 0.420739 0.803557 1.0000\n O O54 1.0 0.08884299999999995 0.32982400000000006 0.85315 1.0000\n O O55 1.0 0.7567539999999999 0.387686 0.63387 1.0000\n O O56 1.0 0.9963219999999999 0.4824409999999999 0.380704 1.0000\n O O57 1.0 0.17606299999999997 0.086726 0.05682199999999998 1.0000\n O O58 1.0 0.38768600000000003 0.756754 0.13387 1.0000\n O O59 1.0 0.9812610000000002 0.14059 0.884009 1.0000\n O O60 1.0 0.827977 0.3776419999999999 0.955102 1.0000\n O O61 1.0 0.06491100000000004 0.344998 0.099792 1.0000\n O O62 1.0 0.6874479999999997 0.670879 0.553452 1.0000\n O O63 1.0 0.8770099999999988 0.830706 0.454919 1.0000\n O O64 1.0 0.069996 0.846323 0.097181 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni16P16O64Zn\n_chemical_formula_sum \"Ni16 P16 O64 Zn1\"\n_cell_length_a 10.05901078\n_cell_length_b 10.05901078\n_cell_length_c 17.32806444\n_cell_angle_alpha 72.16719953\n_cell_angle_beta 72.16719953\n_cell_angle_gamma 59.26168524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.12920499999999996 0.500484 0.812882 1.0000\n Ni Ni2 1.0 0.376087 0.24226600000000004 0.561723 1.0000\n Ni Ni3 1.0 0.6261149999999999 0.5579330000000001 0.812429 1.0000\n Ni Ni4 1.0 0.629354 0.059449999999999996 0.812931 1.0000\n Ni Ni5 1.0 0.24922099999999994 0.874563 0.061727 1.0000\n Ni Ni6 1.0 0.242266 0.376087 0.061723 1.0000\n Ni Ni7 1.0 0.059450000000000044 0.629354 0.312931 1.0000\n Ni Ni8 1.0 0.1296640000000001 0.0010360000000000972 0.8145669999999997 1.0000\n Ni Ni9 1.0 0.8140839999999999 0.7481519999999999 0.561752 1.0000\n Ni Ni10 1.0 0.557933 0.626115 0.312429 1.0000\n Ni Ni11 1.0 0.31420400000000004 0.745734 0.561655 1.0000\n Ni Ni12 1.0 0.745734 0.314204 0.061655 1.0000\n Ni Ni13 1.0 0.7481519999999999 0.814084 0.06175200000000001 1.0000\n Ni Ni14 1.0 0.500484 0.129205 0.312882 1.0000\n Ni Ni15 1.0 0.874563 0.249221 0.561727 1.0000\n Ni Ni16 1.0 0.0010359999999999855 0.129664 0.314567 1.0000\n P P1 1.0 0.37431999999999993 0.43439000000000005 0.374571 1.0000\n P P2 1.0 0.557668 0.128584 0.12481300000000001 1.0000\n P P3 1.0 0.1285839999999999 0.557668 0.624813 1.0000\n P P4 1.0 0.936387 0.81671 0.874479 1.0000\n P P5 1.0 0.688035 0.06140200000000001 0.623194 1.0000\n P P6 1.0 0.3171530000000001 0.9334849999999999 0.374629 1.0000\n P P7 1.0 0.87451 0.43708100000000005 0.373729 1.0000\n P P8 1.0 0.43708099999999983 0.87451 0.873729 1.0000\n P P9 1.0 0.43438999999999994 0.37432000000000004 0.874571 1.0000\n P P10 1.0 0.185459 0.058819 0.624359 1.0000\n P P11 1.0 0.061402000000000165 0.6880349999999997 0.123194 1.0000\n P P12 1.0 0.5629550000000001 0.629329 0.124862 1.0000\n P P13 1.0 0.933485 0.31715299999999996 0.874629 1.0000\n P P14 1.0 0.058819000000000024 0.185459 0.124359 1.0000\n P P15 1.0 0.6293290000000001 0.562955 0.624862 1.0000\n P P16 1.0 0.8167100000000002 0.936387 0.37447899999999984 1.0000\n O O1 1.0 0.829014 0.09186 0.353648 1.0000\n O O2 1.0 0.6404300000000002 0.9837279999999999 0.38311 1.0000\n O O3 1.0 0.37764199999999987 0.8279770000000001 0.45510199999999984 1.0000\n O O4 1.0 0.337212 0.33084700000000006 0.455885 1.0000\n O O5 1.0 0.4207389999999999 0.8380619999999999 0.303557 1.0000\n O O6 1.0 0.091431 0.10740500000000001 0.709114 1.0000\n O O7 1.0 0.6207889999999998 0.5876950000000001 0.206115 1.0000\n O O8 1.0 0.8874899999999999 0.218008 0.131399 1.0000\n O O9 1.0 0.08672599999999998 0.17606300000000003 0.556822 1.0000\n O O10 1.0 0.592505 0.725348 0.853203 1.0000\n O O11 1.0 0.5733969999999999 0.48422099999999996 0.103926 1.0000\n O O12 1.0 0.34039799999999976 0.434794 0.803794 1.0000\n O O13 1.0 0.5876949999999999 0.620789 0.706115 1.0000\n O O14 1.0 0.21800799999999998 0.88749 0.631399 1.0000\n O O15 1.0 0.14059000000000005 0.9812609999999999 0.384009 1.0000\n O O16 1.0 0.8307060000000003 0.87701 0.954919 1.0000\n O O17 1.0 0.4842209999999999 0.573397 0.603926 1.0000\n O O18 1.0 0.9216800000000002 0.841349 0.3032699999999998 1.0000\n O O19 1.0 0.670879 0.687448 0.053452 1.0000\n O O20 1.0 0.43479399999999996 0.340398 0.303794 1.0000\n O O21 1.0 0.9838919999999999 0.570442 0.602348 1.0000\n O O22 1.0 0.10740500000000003 0.09143099999999998 0.209114 1.0000\n O O23 1.0 0.839353 0.33251499999999995 0.455292 1.0000\n O O24 1.0 0.592558 0.227077 0.854172 1.0000\n O O25 1.0 0.22707699999999992 0.592558 0.354172 1.0000\n O O26 1.0 0.6077379999999999 0.086021 0.208914 1.0000\n O O27 1.0 0.9837280000000002 0.64043 0.88311 1.0000\n O O28 1.0 0.17180500000000004 0.588207 0.054876 1.0000\n O O29 1.0 0.8413489999999997 0.92168 0.80327 1.0000\n O O30 1.0 0.11740099999999998 0.592895 0.205988 1.0000\n O O31 1.0 0.8463229999999999 0.06999599999999999 0.597181 1.0000\n O O32 1.0 0.592895 0.11740099999999999 0.705988 1.0000\n O O33 1.0 0.33251500000000017 0.8393530000000002 0.9552919999999997 1.0000\n O O34 1.0 0.34499800000000014 0.06491099999999998 0.599792 1.0000\n O O35 1.0 0.498584 0.476849 0.38133 1.0000\n O O36 1.0 0.8882680000000001 0.7230070000000001 0.13258999999999993 1.0000\n O O37 1.0 0.5704419999999998 0.9838919999999999 0.102348 1.0000\n O O38 1.0 0.09185999999999998 0.8290139999999999 0.853648 1.0000\n O O39 1.0 0.3835740000000001 0.258508 0.132215 1.0000\n O O40 1.0 0.7253479999999999 0.592505 0.353203 1.0000\n O O41 1.0 0.184548 0.66994 0.556129 1.0000\n O O42 1.0 0.08602100000000018 0.6077380000000001 0.7089139999999997 1.0000\n O O43 1.0 0.938431 0.340767 0.303624 1.0000\n O O44 1.0 0.7230069999999998 0.888268 0.63259 1.0000\n O O45 1.0 0.33084700000000006 0.33721200000000007 0.9558849999999998 1.0000\n O O46 1.0 0.6699399999999999 0.184548 0.056129 1.0000\n O O47 1.0 0.4768490000000002 0.498584 0.8813299999999996 1.0000\n O O48 1.0 0.4824410000000001 0.9963220000000003 0.8807039999999997 1.0000\n O O49 1.0 0.25850799999999996 0.383574 0.632215 1.0000\n O O50 1.0 0.588207 0.17180500000000012 0.5548759999999997 1.0000\n O O51 1.0 0.329824 0.08884299999999999 0.35315 1.0000\n O O52 1.0 0.3407670000000002 0.938431 0.8036239999999997 1.0000\n O O53 1.0 0.838062 0.420739 0.803557 1.0000\n O O54 1.0 0.08884299999999995 0.32982400000000006 0.85315 1.0000\n O O55 1.0 0.7567539999999999 0.387686 0.63387 1.0000\n O O56 1.0 0.9963219999999999 0.4824409999999999 0.380704 1.0000\n O O57 1.0 0.17606299999999997 0.086726 0.05682199999999998 1.0000\n O O58 1.0 0.38768600000000003 0.756754 0.13387 1.0000\n O O59 1.0 0.9812610000000002 0.14059 0.884009 1.0000\n O O60 1.0 0.827977 0.3776419999999999 0.955102 1.0000\n O O61 1.0 0.06491100000000004 0.344998 0.099792 1.0000\n O O62 1.0 0.6874479999999997 0.670879 0.553452 1.0000\n O O63 1.0 0.8770099999999988 0.830706 0.454919 1.0000\n O O64 1.0 0.069996 0.846323 0.097181 1.0000\n Zn Zn1 1.0 0.5415643970000001 0.45905367099999994 0.280403705 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f2fd7c2-6b75-40da-9e3e-244b49fd3899", "mp_id": "mp-1191086", "action_prompt": "Insert a Sr atom in the line between atoms at indices 16 and 11, and the inserted atom must be 0.72 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7\n_chemical_formula_sum \"Nd2 Mn3 Cu9 P7\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7Sr\n_chemical_formula_sum \"Nd2 Mn3 Cu9 P7 Sr1\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n Sr Sr1 1.0 0.7130539969999998 0.701836745 0.058499999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1306d3ea-ed8c-419d-8e91-2b303b1f7dfb", "mp_id": "mp-30385", "action_prompt": "Insert a At atom in the line between atoms at indices 9 and 2, and the inserted atom must be 0.49 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Au4\n_chemical_formula_sum \"Ho8 Au4\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Au4At\n_chemical_formula_sum \"Ho8 Au4 At1\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n At At1 1.0 0.68299965742 0.27520408954 0.62654657552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c3c53e7-1ab1-470f-8a9d-a1fee20e5e07", "mp_id": "mp-735027", "action_prompt": "Insert a Cr atom in the line between atoms at indices 26 and 17, and the inserted atom must be 1.76 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4S8N4O36\n_chemical_formula_sum \"V4 S8 N4 O36\"\n_cell_length_a 5.053564\n_cell_length_b 9.157803\n_cell_length_c 17.42972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7425349999999998 0.6524259999999998 0.194803 1.0000\n V V2 1.0 0.757465 0.347574 0.694803 1.0000\n V V3 1.0 0.24253499999999995 0.847574 0.805197 1.0000\n V V4 1.0 0.257465 0.152426 0.305197 1.0000\n S S1 1.0 0.228901 0.614939 0.077051 1.0000\n S S2 1.0 0.271099 0.38506099999999993 0.577051 1.0000\n S S3 1.0 0.728901 0.8850609999999999 0.9229490000000001 1.0000\n S S4 1.0 0.771099 0.114939 0.422949 1.0000\n S S5 1.0 0.2507269999999999 0.753377 0.30102 1.0000\n S S6 1.0 0.249273 0.246623 0.80102 1.0000\n S S7 1.0 0.7507269999999999 0.746623 0.69898 1.0000\n S S8 1.0 0.749273 0.253377 0.19898 1.0000\n N N1 1.0 0.744774 0.599777 0.451021 1.0000\n N N2 1.0 0.755226 0.400223 0.951021 1.0000\n N N3 1.0 0.244774 0.900223 0.548979 1.0000\n N N4 1.0 0.255226 0.099777 0.048979 1.0000\n O O1 1.0 0.22592 0.770227 0.060617 1.0000\n O O2 1.0 0.27408 0.22977299999999998 0.560617 1.0000\n O O3 1.0 0.72592 0.729773 0.9393829999999999 1.0000\n O O4 1.0 0.77408 0.270227 0.439383 1.0000\n O O5 1.0 0.4490799999999999 0.573958 0.132774 1.0000\n O O6 1.0 0.05091999999999999 0.4260419999999999 0.632774 1.0000\n O O7 1.0 0.94908 0.926042 0.867226 1.0000\n O O8 1.0 0.55092 0.073958 0.367226 1.0000\n O O9 1.0 0.251934 0.523033 0.008787 1.0000\n O O10 1.0 0.248066 0.4769669999999999 0.508787 1.0000\n O O11 1.0 0.751934 0.976967 0.9912129999999999 1.0000\n O O12 1.0 0.748066 0.023033 0.49121300000000007 1.0000\n O O13 1.0 0.9803269999999998 0.566202 0.119361 1.0000\n O O14 1.0 0.519673 0.433798 0.619361 1.0000\n O O15 1.0 0.480327 0.933798 0.880639 1.0000\n O O16 1.0 0.019673 0.066202 0.380639 1.0000\n O O17 1.0 0.030732 0.657357 0.266827 1.0000\n O O18 1.0 0.469268 0.342643 0.766827 1.0000\n O O19 1.0 0.530732 0.842643 0.733173 1.0000\n O O20 1.0 0.9692679999999999 0.157357 0.233173 1.0000\n O O21 1.0 0.749644 0.395911 0.23637 1.0000\n O O22 1.0 0.7503559999999999 0.604089 0.73637 1.0000\n O O23 1.0 0.249644 0.104089 0.76363 1.0000\n O O24 1.0 0.250356 0.895911 0.26363 1.0000\n O O25 1.0 0.23302199999999998 0.751462 0.383327 1.0000\n O O26 1.0 0.266978 0.24853799999999998 0.883327 1.0000\n O O27 1.0 0.733022 0.7485379999999999 0.616673 1.0000\n O O28 1.0 0.7669779999999999 0.251462 0.116673 1.0000\n O O29 1.0 0.49977599999999994 0.666853 0.278612 1.0000\n O O30 1.0 0.000224 0.333147 0.778612 1.0000\n O O31 1.0 0.999776 0.8331469999999999 0.721388 1.0000\n O O32 1.0 0.500224 0.166853 0.221388 1.0000\n O O33 1.0 0.7420939999999999 0.816293 0.16543 1.0000\n O O34 1.0 0.757906 0.183707 0.66543 1.0000\n O O35 1.0 0.242094 0.6837069999999998 0.83457 1.0000\n O O36 1.0 0.257906 0.316293 0.33457 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4S8N4O36Cr\n_chemical_formula_sum \"V4 S8 N4 O36 Cr1\"\n_cell_length_a 5.053564\n_cell_length_b 9.157803\n_cell_length_c 17.42972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7425349999999998 0.6524259999999998 0.194803 1.0000\n V V2 1.0 0.757465 0.347574 0.694803 1.0000\n V V3 1.0 0.24253499999999995 0.847574 0.805197 1.0000\n V V4 1.0 0.257465 0.152426 0.305197 1.0000\n S S1 1.0 0.228901 0.614939 0.077051 1.0000\n S S2 1.0 0.271099 0.38506099999999993 0.577051 1.0000\n S S3 1.0 0.728901 0.8850609999999999 0.9229490000000001 1.0000\n S S4 1.0 0.771099 0.114939 0.422949 1.0000\n S S5 1.0 0.2507269999999999 0.753377 0.30102 1.0000\n S S6 1.0 0.249273 0.246623 0.80102 1.0000\n S S7 1.0 0.7507269999999999 0.746623 0.69898 1.0000\n S S8 1.0 0.749273 0.253377 0.19898 1.0000\n N N1 1.0 0.744774 0.599777 0.451021 1.0000\n N N2 1.0 0.755226 0.400223 0.951021 1.0000\n N N3 1.0 0.244774 0.900223 0.548979 1.0000\n N N4 1.0 0.255226 0.099777 0.048979 1.0000\n O O1 1.0 0.22592 0.770227 0.060617 1.0000\n O O2 1.0 0.27408 0.22977299999999998 0.560617 1.0000\n O O3 1.0 0.72592 0.729773 0.9393829999999999 1.0000\n O O4 1.0 0.77408 0.270227 0.439383 1.0000\n O O5 1.0 0.4490799999999999 0.573958 0.132774 1.0000\n O O6 1.0 0.05091999999999999 0.4260419999999999 0.632774 1.0000\n O O7 1.0 0.94908 0.926042 0.867226 1.0000\n O O8 1.0 0.55092 0.073958 0.367226 1.0000\n O O9 1.0 0.251934 0.523033 0.008787 1.0000\n O O10 1.0 0.248066 0.4769669999999999 0.508787 1.0000\n O O11 1.0 0.751934 0.976967 0.9912129999999999 1.0000\n O O12 1.0 0.748066 0.023033 0.49121300000000007 1.0000\n O O13 1.0 0.9803269999999998 0.566202 0.119361 1.0000\n O O14 1.0 0.519673 0.433798 0.619361 1.0000\n O O15 1.0 0.480327 0.933798 0.880639 1.0000\n O O16 1.0 0.019673 0.066202 0.380639 1.0000\n O O17 1.0 0.030732 0.657357 0.266827 1.0000\n O O18 1.0 0.469268 0.342643 0.766827 1.0000\n O O19 1.0 0.530732 0.842643 0.733173 1.0000\n O O20 1.0 0.9692679999999999 0.157357 0.233173 1.0000\n O O21 1.0 0.749644 0.395911 0.23637 1.0000\n O O22 1.0 0.7503559999999999 0.604089 0.73637 1.0000\n O O23 1.0 0.249644 0.104089 0.76363 1.0000\n O O24 1.0 0.250356 0.895911 0.26363 1.0000\n O O25 1.0 0.23302199999999998 0.751462 0.383327 1.0000\n O O26 1.0 0.266978 0.24853799999999998 0.883327 1.0000\n O O27 1.0 0.733022 0.7485379999999999 0.616673 1.0000\n O O28 1.0 0.7669779999999999 0.251462 0.116673 1.0000\n O O29 1.0 0.49977599999999994 0.666853 0.278612 1.0000\n O O30 1.0 0.000224 0.333147 0.778612 1.0000\n O O31 1.0 0.999776 0.8331469999999999 0.721388 1.0000\n O O32 1.0 0.500224 0.166853 0.221388 1.0000\n O O33 1.0 0.7420939999999999 0.816293 0.16543 1.0000\n O O34 1.0 0.757906 0.183707 0.66543 1.0000\n O O35 1.0 0.242094 0.6837069999999998 0.83457 1.0000\n O O36 1.0 0.257906 0.316293 0.33457 1.0000\n Cr Cr1 1.0 0.6711766739999999 0.8506912139999999 0.918442276 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2410e554-5d8c-4928-990d-10bbcee51ad2", "mp_id": "mp-1239253", "action_prompt": "Insert a Si atom in the line between atoms at indices 0 and 9, and the inserted atom must be 2.12 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural NbCr3Ag2S8\n_chemical_formula_sum \"Nb1 Cr3 Ag2 S8\"\n_cell_length_a 7.21965027\n_cell_length_b 7.21965027\n_cell_length_c 7.28202321\n_cell_angle_alpha 60.76293235000001\n_cell_angle_beta 60.76293234999999\n_cell_angle_gamma 60.87686649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6629520000000001 0.337048 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.614279 0.385721 0.0 1.0000\n Cr Cr2 1.0 0.6116790000000005 0.8861709999999999 0.504617 1.0000\n Cr Cr3 1.0 0.1138290000000001 0.38832099999999986 0.495383 1.0000\n Ag Ag1 1.0 0.006678000000000057 0.7285519999999998 0.880264 1.0000\n Ag Ag2 1.0 0.2714480000000001 0.993322 0.11973599999999998 1.0000\n S S1 1.0 0.382467 0.150786 0.268128 1.0000\n S S2 1.0 0.8465609999999996 0.133498 0.24723200000000004 1.0000\n S S3 1.0 0.3724949999999998 0.151825 0.708266 1.0000\n S S4 1.0 0.38568300000000005 0.581962 0.266243 1.0000\n S S5 1.0 0.8492140000000001 0.6175329999999999 0.731872 1.0000\n S S6 1.0 0.8665020000000001 0.15343899999999996 0.752768 1.0000\n S S7 1.0 0.848175 0.627505 0.291734 1.0000\n S S8 1.0 0.4180379999999999 0.614317 0.733757 1.0000\n", "output": "data_image0\n_chemical_formula_structural NbCr3Ag2S8Si\n_chemical_formula_sum \"Nb1 Cr3 Ag2 S8 Si1\"\n_cell_length_a 7.21965027\n_cell_length_b 7.21965027\n_cell_length_c 7.28202321\n_cell_angle_alpha 60.76293235000001\n_cell_angle_beta 60.76293234999999\n_cell_angle_gamma 60.87686649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6629520000000001 0.337048 0.49999999999999994 1.0000\n Cr Cr1 1.0 0.614279 0.385721 0.0 1.0000\n Cr Cr2 1.0 0.6116790000000005 0.8861709999999999 0.504617 1.0000\n Cr Cr3 1.0 0.1138290000000001 0.38832099999999986 0.495383 1.0000\n Ag Ag1 1.0 0.006678000000000057 0.7285519999999998 0.880264 1.0000\n Ag Ag2 1.0 0.2714480000000001 0.993322 0.11973599999999998 1.0000\n S S1 1.0 0.382467 0.150786 0.268128 1.0000\n S S2 1.0 0.8465609999999996 0.133498 0.24723200000000004 1.0000\n S S3 1.0 0.3724949999999998 0.151825 0.708266 1.0000\n S S4 1.0 0.38568300000000005 0.581962 0.266243 1.0000\n S S5 1.0 0.8492140000000001 0.6175329999999999 0.731872 1.0000\n S S6 1.0 0.8665020000000001 0.15343899999999996 0.752768 1.0000\n S S7 1.0 0.848175 0.627505 0.291734 1.0000\n S S8 1.0 0.4180379999999999 0.614317 0.733757 1.0000\n Si Si1 1.0 0.44002772399999995 0.533958856 0.312059372 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecd8de1c-0767-4a91-b16f-2da6c6960695", "mp_id": "mp-776267", "action_prompt": "Insert a Zr atom in the line between atoms at indices 19 and 3, and the inserted atom must be 3.73 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Cr3W2O16\n_chemical_formula_sum \"Li4 Mn3 Cr3 W2 O16\"\n_cell_length_a 6.03107707\n_cell_length_b 6.03107707\n_cell_length_c 9.78220422\n_cell_angle_alpha 88.63430513\n_cell_angle_beta 88.63430513\n_cell_angle_gamma 60.00148019000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3362490000000001 0.336249 0.909496 1.0000\n Li Li2 1.0 0.9968340000000001 0.996834 0.987289 1.0000\n Li Li3 1.0 0.9965520000000001 0.9965520000000001 0.488337 1.0000\n Li Li4 1.0 0.671029 0.6710290000000001 0.405462 1.0000\n Mn Mn1 1.0 0.168602 0.168602 0.211767 1.0000\n Mn Mn2 1.0 0.337981 0.8272200000000002 0.712609 1.0000\n Mn Mn3 1.0 0.82722 0.337981 0.712609 1.0000\n Cr Cr1 1.0 0.16801399999999997 0.660523 0.213514 1.0000\n Cr Cr2 1.0 0.6605229999999999 0.16801400000000002 0.213514 1.0000\n Cr Cr3 1.0 0.828669 0.8286690000000001 0.715092 1.0000\n W W1 1.0 0.332178 0.332178 0.485726 1.0000\n W W2 1.0 0.6672680000000001 0.6672680000000001 0.986076 1.0000\n O O1 1.0 0.16376699999999997 0.6485920000000001 0.586893 1.0000\n O O2 1.0 0.47932300000000005 0.47932300000000005 0.34020899999999993 1.0000\n O O3 1.0 0.334239 0.33423900000000006 0.11232 1.0000\n O O4 1.0 0.9989130000000004 0.998913 0.3027949999999999 1.0000\n O O5 1.0 0.9962720000000004 0.996272 0.8014959999999999 1.0000\n O O6 1.0 0.648592 0.163767 0.586893 1.0000\n O O7 1.0 0.043683000000000013 0.489031 0.348713 1.0000\n O O8 1.0 0.4890310000000001 0.043683 0.348713 1.0000\n O O9 1.0 0.8291490000000001 0.829149 0.09932899999999997 1.0000\n O O10 1.0 0.17082500000000003 0.17082500000000003 0.575068 1.0000\n O O11 1.0 0.534921 0.9625530000000001 0.85487 1.0000\n O O12 1.0 0.962553 0.534921 0.85487 1.0000\n O O13 1.0 0.6707410000000001 0.670741 0.6099979999999999 1.0000\n O O14 1.0 0.3431289999999999 0.826498 0.089429 1.0000\n O O15 1.0 0.5236820000000001 0.523682 0.86469 1.0000\n O O16 1.0 0.8264980000000001 0.343129 0.089429 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Cr3W2O16Zr\n_chemical_formula_sum \"Li4 Mn3 Cr3 W2 O16 Zr1\"\n_cell_length_a 6.03107707\n_cell_length_b 6.03107707\n_cell_length_c 9.78220422\n_cell_angle_alpha 88.63430513\n_cell_angle_beta 88.63430513\n_cell_angle_gamma 60.00148019000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3362490000000001 0.336249 0.909496 1.0000\n Li Li2 1.0 0.9968340000000001 0.996834 0.987289 1.0000\n Li Li3 1.0 0.9965520000000001 0.9965520000000001 0.488337 1.0000\n Li Li4 1.0 0.671029 0.6710290000000001 0.405462 1.0000\n Mn Mn1 1.0 0.168602 0.168602 0.211767 1.0000\n Mn Mn2 1.0 0.337981 0.8272200000000002 0.712609 1.0000\n Mn Mn3 1.0 0.82722 0.337981 0.712609 1.0000\n Cr Cr1 1.0 0.16801399999999997 0.660523 0.213514 1.0000\n Cr Cr2 1.0 0.6605229999999999 0.16801400000000002 0.213514 1.0000\n Cr Cr3 1.0 0.828669 0.8286690000000001 0.715092 1.0000\n W W1 1.0 0.332178 0.332178 0.485726 1.0000\n W W2 1.0 0.6672680000000001 0.6672680000000001 0.986076 1.0000\n O O1 1.0 0.16376699999999997 0.6485920000000001 0.586893 1.0000\n O O2 1.0 0.47932300000000005 0.47932300000000005 0.34020899999999993 1.0000\n O O3 1.0 0.334239 0.33423900000000006 0.11232 1.0000\n O O4 1.0 0.9989130000000004 0.998913 0.3027949999999999 1.0000\n O O5 1.0 0.9962720000000004 0.996272 0.8014959999999999 1.0000\n O O6 1.0 0.648592 0.163767 0.586893 1.0000\n O O7 1.0 0.043683000000000013 0.489031 0.348713 1.0000\n O O8 1.0 0.4890310000000001 0.043683 0.348713 1.0000\n O O9 1.0 0.8291490000000001 0.829149 0.09932899999999997 1.0000\n O O10 1.0 0.17082500000000003 0.17082500000000003 0.575068 1.0000\n O O11 1.0 0.534921 0.9625530000000001 0.85487 1.0000\n O O12 1.0 0.962553 0.534921 0.85487 1.0000\n O O13 1.0 0.6707410000000001 0.670741 0.6099979999999999 1.0000\n O O14 1.0 0.3431289999999999 0.826498 0.089429 1.0000\n O O15 1.0 0.5236820000000001 0.523682 0.86469 1.0000\n O O16 1.0 0.8264980000000001 0.343129 0.089429 1.0000\n Zr Zr1 1.0 0.640271338 0.5650075260000001 0.395871419 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8056b34f-1b01-4385-a073-8b06c892f087", "mp_id": "mp-1043670", "action_prompt": "Insert a As atom in the line between atoms at indices 19 and 10, and the inserted atom must be 1.47 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ni8O12\n_chemical_formula_sum \"Zn2 Ni8 O12\"\n_cell_length_a 5.09046752\n_cell_length_b 5.09046752\n_cell_length_c 14.89922\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.74064449\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.34343000000000007 0.65657 0.7500000000000003 1.0000\n Zn Zn2 1.0 0.65657 0.34343 0.25 1.0000\n Ni Ni1 1.0 0.136358 0.863642 0.04457300000000002 1.0000\n Ni Ni2 1.0 0.595524 0.404476 0.6347840000000003 1.0000\n Ni Ni3 1.0 0.863642 0.136358 0.9554270000000001 1.0000\n Ni Ni4 1.0 0.40447599999999995 0.595524 0.365216 1.0000\n Ni Ni5 1.0 0.136358 0.863642 0.4554270000000002 1.0000\n Ni Ni6 1.0 0.863642 0.136358 0.544573 1.0000\n Ni Ni7 1.0 0.40447599999999995 0.595524 0.13478400000000007 1.0000\n Ni Ni8 1.0 0.595524 0.404476 0.8652160000000003 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.953748 0.046252 0.839525 1.0000\n O O4 1.0 0.046252 0.953748 0.1604750000000001 1.0000\n O O5 1.0 0.046252 0.953748 0.33952500000000013 1.0000\n O O6 1.0 0.953748 0.046252 0.6604750000000004 1.0000\n O O7 1.0 0.22156799999999993 0.778432 0.9238900000000001 1.0000\n O O8 1.0 0.778432 0.221568 0.07611 1.0000\n O O9 1.0 0.778432 0.221568 0.42389000000000016 1.0000\n O O10 1.0 0.22156799999999993 0.778432 0.57611 1.0000\n O O11 1.0 0.697182 0.302818 0.7500000000000003 1.0000\n O O12 1.0 0.30281800000000014 0.697182 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ni8O12As\n_chemical_formula_sum \"Zn2 Ni8 O12 As1\"\n_cell_length_a 5.09046752\n_cell_length_b 5.09046752\n_cell_length_c 14.89922\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.74064449\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.34343000000000007 0.65657 0.7500000000000003 1.0000\n Zn Zn2 1.0 0.65657 0.34343 0.25 1.0000\n Ni Ni1 1.0 0.136358 0.863642 0.04457300000000002 1.0000\n Ni Ni2 1.0 0.595524 0.404476 0.6347840000000003 1.0000\n Ni Ni3 1.0 0.863642 0.136358 0.9554270000000001 1.0000\n Ni Ni4 1.0 0.40447599999999995 0.595524 0.365216 1.0000\n Ni Ni5 1.0 0.136358 0.863642 0.4554270000000002 1.0000\n Ni Ni6 1.0 0.863642 0.136358 0.544573 1.0000\n Ni Ni7 1.0 0.40447599999999995 0.595524 0.13478400000000007 1.0000\n Ni Ni8 1.0 0.595524 0.404476 0.8652160000000003 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.953748 0.046252 0.839525 1.0000\n O O4 1.0 0.046252 0.953748 0.1604750000000001 1.0000\n O O5 1.0 0.046252 0.953748 0.33952500000000013 1.0000\n O O6 1.0 0.953748 0.046252 0.6604750000000004 1.0000\n O O7 1.0 0.22156799999999993 0.778432 0.9238900000000001 1.0000\n O O8 1.0 0.778432 0.221568 0.07611 1.0000\n O O9 1.0 0.778432 0.221568 0.42389000000000016 1.0000\n O O10 1.0 0.22156799999999993 0.778432 0.57611 1.0000\n O O11 1.0 0.697182 0.302818 0.7500000000000003 1.0000\n O O12 1.0 0.30281800000000014 0.697182 0.25 1.0000\n As As1 1.0 0.3602271359999999 0.6397728639999999 0.53820722 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4d8ac43-865a-4b1c-98f1-28465837a936", "mp_id": "mp-704879", "action_prompt": "Insert a Kr atom in the line between atoms at indices 41 and 6, and the inserted atom must be 1.22 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni10Te8Br4O24\n_chemical_formula_sum \"Ni10 Te8 Br4 O24\"\n_cell_length_a 10.571472\n_cell_length_b 10.571471999999998\n_cell_length_c 16.45824874\n_cell_angle_alpha 56.37224867999999\n_cell_angle_beta 56.37224868\n_cell_angle_gamma 29.104225409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.22766899999999995 0.791968 0.3777770000000001 1.0000\n Ni Ni2 1.0 0.7919680000000001 0.22766899999999987 0.8777770000000003 1.0000\n Ni Ni3 1.0 0.6977019999999998 0.13004000000000002 0.471138 1.0000\n Ni Ni4 1.0 0.86996 0.30229800000000007 0.028862 1.0000\n Ni Ni5 1.0 0.20803199999999997 0.772331 0.12222300000000001 1.0000\n Ni Ni6 1.0 0.13003999999999988 0.6977020000000003 0.971138 1.0000\n Ni Ni7 1.0 0.30229799999999984 0.86996 0.528862 1.0000\n Ni Ni8 1.0 0.7723310000000001 0.20803200000000005 0.622223 1.0000\n Ni Ni9 1.0 0.24702400000000022 0.752976 0.75 1.0000\n Ni Ni10 1.0 0.752976 0.247024 0.25 1.0000\n Te Te1 1.0 0.805133 0.438469 0.363781 1.0000\n Te Te2 1.0 0.14026299999999997 0.572758 0.379957 1.0000\n Te Te3 1.0 0.8597370000000001 0.427242 0.620043 1.0000\n Te Te4 1.0 0.572758 0.140263 0.879957 1.0000\n Te Te5 1.0 0.42724200000000007 0.859737 0.120043 1.0000\n Te Te6 1.0 0.1948670000000001 0.561531 0.636219 1.0000\n Te Te7 1.0 0.4384689999999999 0.8051330000000001 0.8637810000000002 1.0000\n Te Te8 1.0 0.5615310000000002 0.19486700000000004 0.136219 1.0000\n Br Br1 1.0 0.9331120000000002 0.541483 0.901459 1.0000\n Br Br2 1.0 0.4585169999999999 0.06688799999999993 0.5985410000000001 1.0000\n Br Br3 1.0 0.06688800000000004 0.458517 0.098541 1.0000\n Br Br4 1.0 0.5414829999999999 0.933112 0.401459 1.0000\n O O1 1.0 0.052927000000000224 0.7637709999999999 0.517682 1.0000\n O O2 1.0 0.763771 0.052927 0.017682 1.0000\n O O3 1.0 0.6900580000000002 0.4489729999999999 0.930102 1.0000\n O O4 1.0 0.9304719999999999 0.919889 0.354647 1.0000\n O O5 1.0 0.44849599999999984 0.776724 0.24929900000000008 1.0000\n O O6 1.0 0.223276 0.551504 0.250701 1.0000\n O O7 1.0 0.9198890000000002 0.930472 0.854647 1.0000\n O O8 1.0 0.9470730000000005 0.2362289999999999 0.48231800000000014 1.0000\n O O9 1.0 0.23622899999999986 0.9470730000000002 0.982318 1.0000\n O O10 1.0 0.43390699999999993 0.440812 0.869306 1.0000\n O O11 1.0 0.4489729999999998 0.690058 0.43010200000000015 1.0000\n O O12 1.0 0.873031 0.20587900000000003 0.356548 1.0000\n O O13 1.0 0.08011099999999997 0.06952800000000002 0.145353 1.0000\n O O14 1.0 0.44081200000000004 0.433907 0.36930600000000013 1.0000\n O O15 1.0 0.566093 0.559188 0.130694 1.0000\n O O16 1.0 0.20587900000000023 0.8730309999999998 0.8565480000000002 1.0000\n O O17 1.0 0.12696900000000008 0.794121 0.643452 1.0000\n O O18 1.0 0.7767239999999997 0.4484960000000001 0.749299 1.0000\n O O19 1.0 0.794121 0.126969 0.143452 1.0000\n O O20 1.0 0.559188 0.5660929999999998 0.6306940000000001 1.0000\n O O21 1.0 0.5510269999999999 0.30994199999999994 0.569898 1.0000\n O O22 1.0 0.551504 0.22327599999999997 0.750701 1.0000\n O O23 1.0 0.30994199999999994 0.551027 0.06989800000000002 1.0000\n O O24 1.0 0.06952800000000003 0.08011099999999997 0.645353 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni10Te8Br4O24Kr\n_chemical_formula_sum \"Ni10 Te8 Br4 O24 Kr1\"\n_cell_length_a 10.571472\n_cell_length_b 10.571471999999998\n_cell_length_c 16.45824874\n_cell_angle_alpha 56.37224867999999\n_cell_angle_beta 56.37224868\n_cell_angle_gamma 29.104225409999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.22766899999999995 0.791968 0.3777770000000001 1.0000\n Ni Ni2 1.0 0.7919680000000001 0.22766899999999987 0.8777770000000003 1.0000\n Ni Ni3 1.0 0.6977019999999998 0.13004000000000002 0.471138 1.0000\n Ni Ni4 1.0 0.86996 0.30229800000000007 0.028862 1.0000\n Ni Ni5 1.0 0.20803199999999997 0.772331 0.12222300000000001 1.0000\n Ni Ni6 1.0 0.13003999999999988 0.6977020000000003 0.971138 1.0000\n Ni Ni7 1.0 0.30229799999999984 0.86996 0.528862 1.0000\n Ni Ni8 1.0 0.7723310000000001 0.20803200000000005 0.622223 1.0000\n Ni Ni9 1.0 0.24702400000000022 0.752976 0.75 1.0000\n Ni Ni10 1.0 0.752976 0.247024 0.25 1.0000\n Te Te1 1.0 0.805133 0.438469 0.363781 1.0000\n Te Te2 1.0 0.14026299999999997 0.572758 0.379957 1.0000\n Te Te3 1.0 0.8597370000000001 0.427242 0.620043 1.0000\n Te Te4 1.0 0.572758 0.140263 0.879957 1.0000\n Te Te5 1.0 0.42724200000000007 0.859737 0.120043 1.0000\n Te Te6 1.0 0.1948670000000001 0.561531 0.636219 1.0000\n Te Te7 1.0 0.4384689999999999 0.8051330000000001 0.8637810000000002 1.0000\n Te Te8 1.0 0.5615310000000002 0.19486700000000004 0.136219 1.0000\n Br Br1 1.0 0.9331120000000002 0.541483 0.901459 1.0000\n Br Br2 1.0 0.4585169999999999 0.06688799999999993 0.5985410000000001 1.0000\n Br Br3 1.0 0.06688800000000004 0.458517 0.098541 1.0000\n Br Br4 1.0 0.5414829999999999 0.933112 0.401459 1.0000\n O O1 1.0 0.052927000000000224 0.7637709999999999 0.517682 1.0000\n O O2 1.0 0.763771 0.052927 0.017682 1.0000\n O O3 1.0 0.6900580000000002 0.4489729999999999 0.930102 1.0000\n O O4 1.0 0.9304719999999999 0.919889 0.354647 1.0000\n O O5 1.0 0.44849599999999984 0.776724 0.24929900000000008 1.0000\n O O6 1.0 0.223276 0.551504 0.250701 1.0000\n O O7 1.0 0.9198890000000002 0.930472 0.854647 1.0000\n O O8 1.0 0.9470730000000005 0.2362289999999999 0.48231800000000014 1.0000\n O O9 1.0 0.23622899999999986 0.9470730000000002 0.982318 1.0000\n O O10 1.0 0.43390699999999993 0.440812 0.869306 1.0000\n O O11 1.0 0.4489729999999998 0.690058 0.43010200000000015 1.0000\n O O12 1.0 0.873031 0.20587900000000003 0.356548 1.0000\n O O13 1.0 0.08011099999999997 0.06952800000000002 0.145353 1.0000\n O O14 1.0 0.44081200000000004 0.433907 0.36930600000000013 1.0000\n O O15 1.0 0.566093 0.559188 0.130694 1.0000\n O O16 1.0 0.20587900000000023 0.8730309999999998 0.8565480000000002 1.0000\n O O17 1.0 0.12696900000000008 0.794121 0.643452 1.0000\n O O18 1.0 0.7767239999999997 0.4484960000000001 0.749299 1.0000\n O O19 1.0 0.794121 0.126969 0.143452 1.0000\n O O20 1.0 0.559188 0.5660929999999998 0.6306940000000001 1.0000\n O O21 1.0 0.5510269999999999 0.30994199999999994 0.569898 1.0000\n O O22 1.0 0.551504 0.22327599999999997 0.750701 1.0000\n O O23 1.0 0.30994199999999994 0.551027 0.06989800000000002 1.0000\n O O24 1.0 0.06952800000000003 0.08011099999999997 0.645353 1.0000\n Kr Kr1 1.0 0.40865046000000005 0.7441590619999999 0.5710204480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4950b843-5d14-4169-bdde-62c6b06fed96", "mp_id": "mp-19512", "action_prompt": "Insert a Sm atom in the line between atoms at indices 58 and 43, and the inserted atom must be 5.78 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V8P8O40\n_chemical_formula_sum \"Ba4 V8 P8 O40\"\n_cell_length_a 9.350869\n_cell_length_b 5.296802\n_cell_length_c 16.5859852\n_cell_angle_alpha 87.26925142\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7013220000000001 0.0011049999999999957 0.68089 1.0000\n Ba Ba2 1.0 0.201322 0.9988950000000002 0.81911 1.0000\n Ba Ba3 1.0 0.298678 0.9988950000000002 0.31911 1.0000\n Ba Ba4 1.0 0.798678 0.0011049999999999957 0.18089 1.0000\n V V1 1.0 0.546592 0.538319 0.842878 1.0000\n V V2 1.0 0.046592 0.461681 0.657122 1.0000\n V V3 1.0 0.45340800000000003 0.461681 0.157122 1.0000\n V V4 1.0 0.9534080000000001 0.538319 0.342878 1.0000\n V V5 1.0 0.313988 0.874861 0.564981 1.0000\n V V6 1.0 0.8139880000000003 0.12513900000000006 0.9350189999999997 1.0000\n V V7 1.0 0.686012 0.12513900000000006 0.435019 1.0000\n V V8 1.0 0.18601200000000004 0.874861 0.064981 1.0000\n P P1 1.0 0.9027480000000001 0.6224090000000001 0.828634 1.0000\n P P2 1.0 0.4027480000000001 0.3775909999999999 0.671366 1.0000\n P P3 1.0 0.09725200000000003 0.377591 0.171366 1.0000\n P P4 1.0 0.5972520000000001 0.6224090000000001 0.328634 1.0000\n P P5 1.0 0.797708 0.614478 0.524053 1.0000\n P P6 1.0 0.2977080000000001 0.385522 0.9759469999999999 1.0000\n P P7 1.0 0.20229200000000003 0.385522 0.475947 1.0000\n P P8 1.0 0.7022920000000001 0.614478 0.024053 1.0000\n O O1 1.0 0.6033590000000001 0.642553 0.9509999999999998 1.0000\n O O2 1.0 0.10335900000000005 0.35744700000000007 0.549 1.0000\n O O3 1.0 0.39664100000000013 0.35744700000000007 0.049 1.0000\n O O4 1.0 0.896641 0.642553 0.451 1.0000\n O O5 1.0 0.374655 0.3707880000000001 0.892824 1.0000\n O O6 1.0 0.874655 0.629212 0.607176 1.0000\n O O7 1.0 0.625345 0.629212 0.107176 1.0000\n O O8 1.0 0.125345 0.370788 0.392824 1.0000\n O O9 1.0 0.512145 0.34462300000000007 0.7415529999999999 1.0000\n O O10 1.0 0.012145000000000003 0.6553770000000002 0.758447 1.0000\n O O11 1.0 0.487855 0.6553770000000001 0.258447 1.0000\n O O12 1.0 0.9878550000000001 0.344623 0.24155299999999996 1.0000\n O O13 1.0 0.74815 0.614735 0.794932 1.0000\n O O14 1.0 0.24815 0.3852650000000001 0.705068 1.0000\n O O15 1.0 0.439325 0.6230080000000001 0.62135 1.0000\n O O16 1.0 0.25185 0.3852650000000001 0.205068 1.0000\n O O17 1.0 0.471793 0.802157 0.804012 1.0000\n O O18 1.0 0.971793 0.197843 0.695988 1.0000\n O O19 1.0 0.5282070000000002 0.197843 0.195988 1.0000\n O O20 1.0 0.028207000000000003 0.802157 0.304012 1.0000\n O O21 1.0 0.333489 0.822479 0.11824899999999997 1.0000\n O O22 1.0 0.833489 0.177521 0.38175099999999995 1.0000\n O O23 1.0 0.6665110000000001 0.177521 0.881751 1.0000\n O O24 1.0 0.166511 0.822479 0.618249 1.0000\n O O25 1.0 0.19640200000000008 0.14896800000000002 0.976661 1.0000\n O O26 1.0 0.696402 0.851032 0.5233389999999999 1.0000\n O O27 1.0 0.8035980000000003 0.851032 0.023339 1.0000\n O O28 1.0 0.303598 0.14896800000000002 0.476661 1.0000\n O O29 1.0 0.073963 0.13529 0.12335499999999999 1.0000\n O O30 1.0 0.573963 0.86471 0.376645 1.0000\n O O31 1.0 0.926037 0.86471 0.876645 1.0000\n O O32 1.0 0.426037 0.13529 0.623355 1.0000\n O O33 1.0 0.215461 0.6414750000000002 0.974667 1.0000\n O O34 1.0 0.7154610000000001 0.358525 0.525333 1.0000\n O O35 1.0 0.784539 0.35852500000000004 0.025333 1.0000\n O O36 1.0 0.2845390000000001 0.641475 0.474667 1.0000\n O O37 1.0 0.060675 0.6230080000000001 0.12134999999999999 1.0000\n O O38 1.0 0.5606750000000003 0.37699200000000005 0.37865 1.0000\n O O39 1.0 0.939325 0.376992 0.87865 1.0000\n O O40 1.0 0.7518500000000001 0.614735 0.294932 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V8P8O40Sm\n_chemical_formula_sum \"Ba4 V8 P8 O40 Sm1\"\n_cell_length_a 9.350869\n_cell_length_b 5.296802\n_cell_length_c 16.5859852\n_cell_angle_alpha 87.26925142\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7013220000000001 0.0011049999999999957 0.68089 1.0000\n Ba Ba2 1.0 0.201322 0.9988950000000002 0.81911 1.0000\n Ba Ba3 1.0 0.298678 0.9988950000000002 0.31911 1.0000\n Ba Ba4 1.0 0.798678 0.0011049999999999957 0.18089 1.0000\n V V1 1.0 0.546592 0.538319 0.842878 1.0000\n V V2 1.0 0.046592 0.461681 0.657122 1.0000\n V V3 1.0 0.45340800000000003 0.461681 0.157122 1.0000\n V V4 1.0 0.9534080000000001 0.538319 0.342878 1.0000\n V V5 1.0 0.313988 0.874861 0.564981 1.0000\n V V6 1.0 0.8139880000000003 0.12513900000000006 0.9350189999999997 1.0000\n V V7 1.0 0.686012 0.12513900000000006 0.435019 1.0000\n V V8 1.0 0.18601200000000004 0.874861 0.064981 1.0000\n P P1 1.0 0.9027480000000001 0.6224090000000001 0.828634 1.0000\n P P2 1.0 0.4027480000000001 0.3775909999999999 0.671366 1.0000\n P P3 1.0 0.09725200000000003 0.377591 0.171366 1.0000\n P P4 1.0 0.5972520000000001 0.6224090000000001 0.328634 1.0000\n P P5 1.0 0.797708 0.614478 0.524053 1.0000\n P P6 1.0 0.2977080000000001 0.385522 0.9759469999999999 1.0000\n P P7 1.0 0.20229200000000003 0.385522 0.475947 1.0000\n P P8 1.0 0.7022920000000001 0.614478 0.024053 1.0000\n O O1 1.0 0.6033590000000001 0.642553 0.9509999999999998 1.0000\n O O2 1.0 0.10335900000000005 0.35744700000000007 0.549 1.0000\n O O3 1.0 0.39664100000000013 0.35744700000000007 0.049 1.0000\n O O4 1.0 0.896641 0.642553 0.451 1.0000\n O O5 1.0 0.374655 0.3707880000000001 0.892824 1.0000\n O O6 1.0 0.874655 0.629212 0.607176 1.0000\n O O7 1.0 0.625345 0.629212 0.107176 1.0000\n O O8 1.0 0.125345 0.370788 0.392824 1.0000\n O O9 1.0 0.512145 0.34462300000000007 0.7415529999999999 1.0000\n O O10 1.0 0.012145000000000003 0.6553770000000002 0.758447 1.0000\n O O11 1.0 0.487855 0.6553770000000001 0.258447 1.0000\n O O12 1.0 0.9878550000000001 0.344623 0.24155299999999996 1.0000\n O O13 1.0 0.74815 0.614735 0.794932 1.0000\n O O14 1.0 0.24815 0.3852650000000001 0.705068 1.0000\n O O15 1.0 0.439325 0.6230080000000001 0.62135 1.0000\n O O16 1.0 0.25185 0.3852650000000001 0.205068 1.0000\n O O17 1.0 0.471793 0.802157 0.804012 1.0000\n O O18 1.0 0.971793 0.197843 0.695988 1.0000\n O O19 1.0 0.5282070000000002 0.197843 0.195988 1.0000\n O O20 1.0 0.028207000000000003 0.802157 0.304012 1.0000\n O O21 1.0 0.333489 0.822479 0.11824899999999997 1.0000\n O O22 1.0 0.833489 0.177521 0.38175099999999995 1.0000\n O O23 1.0 0.6665110000000001 0.177521 0.881751 1.0000\n O O24 1.0 0.166511 0.822479 0.618249 1.0000\n O O25 1.0 0.19640200000000008 0.14896800000000002 0.976661 1.0000\n O O26 1.0 0.696402 0.851032 0.5233389999999999 1.0000\n O O27 1.0 0.8035980000000003 0.851032 0.023339 1.0000\n O O28 1.0 0.303598 0.14896800000000002 0.476661 1.0000\n O O29 1.0 0.073963 0.13529 0.12335499999999999 1.0000\n O O30 1.0 0.573963 0.86471 0.376645 1.0000\n O O31 1.0 0.926037 0.86471 0.876645 1.0000\n O O32 1.0 0.426037 0.13529 0.623355 1.0000\n O O33 1.0 0.215461 0.6414750000000002 0.974667 1.0000\n O O34 1.0 0.7154610000000001 0.358525 0.525333 1.0000\n O O35 1.0 0.784539 0.35852500000000004 0.025333 1.0000\n O O36 1.0 0.2845390000000001 0.641475 0.474667 1.0000\n O O37 1.0 0.060675 0.6230080000000001 0.12134999999999999 1.0000\n O O38 1.0 0.5606750000000003 0.37699200000000005 0.37865 1.0000\n O O39 1.0 0.939325 0.376992 0.87865 1.0000\n O O40 1.0 0.7518500000000001 0.614735 0.294932 1.0000\n Sm Sm1 1.0 0.42540369 0.6732408549999999 0.705483335 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "465a9ebc-508e-4b52-a013-192318c8b30d", "mp_id": "mp-7199", "action_prompt": "Insert a N atom in the line between atoms at indices 6 and 2, and the inserted atom must be 3.57 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Pr2Te8\n_chemical_formula_sum \"Rb2 Pr2 Te8\"\n_cell_length_a 7.0061598\n_cell_length_b 7.0061598\n_cell_length_c 9.23461387\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000003 0.7500000000000003 0.0 1.0000\n Rb Rb2 1.0 0.25 0.25 0.0 1.0000\n Pr Pr1 1.0 0.7500000000000003 0.7500000000000003 0.4999999999999999 1.0000\n Pr Pr2 1.0 0.25 0.25 0.4999999999999999 1.0000\n Te Te1 1.0 0.60854189 0.10854189000000002 0.29264506 1.0000\n Te Te2 1.0 0.39145811 0.60854189 0.29264506 1.0000\n Te Te3 1.0 0.10854189000000002 0.8914581100000002 0.29264506 1.0000\n Te Te4 1.0 0.60854189 0.39145811 0.70735494 1.0000\n Te Te5 1.0 0.8914581100000002 0.10854189000000002 0.70735494 1.0000\n Te Te6 1.0 0.8914581100000002 0.39145811 0.29264506 1.0000\n Te Te7 1.0 0.10854189000000002 0.60854189 0.70735494 1.0000\n Te Te8 1.0 0.39145811 0.8914581100000002 0.70735494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Pr2Te8N\n_chemical_formula_sum \"Rb2 Pr2 Te8 N1\"\n_cell_length_a 7.0061598\n_cell_length_b 7.0061598\n_cell_length_c 9.23461387\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000003 0.7500000000000003 0.0 1.0000\n Rb Rb2 1.0 0.25 0.25 0.0 1.0000\n Pr Pr1 1.0 0.7500000000000003 0.7500000000000003 0.4999999999999999 1.0000\n Pr Pr2 1.0 0.25 0.25 0.4999999999999999 1.0000\n Te Te1 1.0 0.60854189 0.10854189000000002 0.29264506 1.0000\n Te Te2 1.0 0.39145811 0.60854189 0.29264506 1.0000\n Te Te3 1.0 0.10854189000000002 0.8914581100000002 0.29264506 1.0000\n Te Te4 1.0 0.60854189 0.39145811 0.70735494 1.0000\n Te Te5 1.0 0.8914581100000002 0.10854189000000002 0.70735494 1.0000\n Te Te6 1.0 0.8914581100000002 0.39145811 0.29264506 1.0000\n Te Te7 1.0 0.10854189000000002 0.60854189 0.70735494 1.0000\n Te Te8 1.0 0.39145811 0.8914581100000002 0.70735494 1.0000\n N N1 1.0 0.5684673548700002 0.7900326451300003 0.44131855198 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "536deffe-4aed-4310-9c9c-e2553f07ff81", "mp_id": "mp-10339", "action_prompt": "Insert a Po atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.56 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Nb4O12\n_chemical_formula_sum \"Sr4 Nb4 O12\"\n_cell_length_a 5.72665767\n_cell_length_b 5.73016776\n_cell_length_c 8.13508265\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.00036389 0.98259447 0.7499999999999997 1.0000\n Sr Sr2 1.0 0.49963611 0.48259447 0.7499999999999997 1.0000\n Sr Sr3 1.0 0.50036389 0.51740553 0.25 1.0000\n Sr Sr4 1.0 0.99963611 0.01740553 0.25 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Nb Nb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Nb Nb3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Nb Nb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.7189051299999999 0.28091086 0.48101357 1.0000\n O O2 1.0 0.7810948700000001 0.7809108600000001 0.01898643 1.0000\n O O3 1.0 0.21890513 0.21908914000000002 0.51898643 1.0000\n O O4 1.0 0.28109487 0.71908914 0.98101357 1.0000\n O O5 1.0 0.28109487 0.71908914 0.51898643 1.0000\n O O6 1.0 0.21890513 0.21908914000000002 0.98101357 1.0000\n O O7 1.0 0.7810948700000001 0.7809108600000001 0.48101357 1.0000\n O O8 1.0 0.7189051299999999 0.28091086 0.01898643 1.0000\n O O9 1.0 0.03758898 0.4943468200000001 0.25 1.0000\n O O10 1.0 0.46241102 0.99434682 0.25 1.0000\n O O11 1.0 0.53758898 0.00565318 0.7499999999999997 1.0000\n O O12 1.0 0.96241102 0.50565318 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Nb4O12Po\n_chemical_formula_sum \"Sr4 Nb4 O12 Po1\"\n_cell_length_a 5.72665767\n_cell_length_b 5.73016776\n_cell_length_c 8.13508265\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.00036389 0.98259447 0.7499999999999997 1.0000\n Sr Sr2 1.0 0.49963611 0.48259447 0.7499999999999997 1.0000\n Sr Sr3 1.0 0.50036389 0.51740553 0.25 1.0000\n Sr Sr4 1.0 0.99963611 0.01740553 0.25 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Nb Nb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Nb Nb3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Nb Nb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.7189051299999999 0.28091086 0.48101357 1.0000\n O O2 1.0 0.7810948700000001 0.7809108600000001 0.01898643 1.0000\n O O3 1.0 0.21890513 0.21908914000000002 0.51898643 1.0000\n O O4 1.0 0.28109487 0.71908914 0.98101357 1.0000\n O O5 1.0 0.28109487 0.71908914 0.51898643 1.0000\n O O6 1.0 0.21890513 0.21908914000000002 0.98101357 1.0000\n O O7 1.0 0.7810948700000001 0.7809108600000001 0.48101357 1.0000\n O O8 1.0 0.7189051299999999 0.28091086 0.01898643 1.0000\n O O9 1.0 0.03758898 0.4943468200000001 0.25 1.0000\n O O10 1.0 0.46241102 0.99434682 0.25 1.0000\n O O11 1.0 0.53758898 0.00565318 0.7499999999999997 1.0000\n O O12 1.0 0.96241102 0.50565318 0.7499999999999997 1.0000\n Po Po1 1.0 0.68409606696 0.33340553 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b000d5e-bd02-48d2-a68f-f0876ed805d2", "mp_id": "mp-1247690", "action_prompt": "Insert a Ag atom in the line between atoms at indices 10 and 21, and the inserted atom must be 3.37 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24\"\n_cell_length_a 7.618931\n_cell_length_b 7.618931\n_cell_length_c 7.618931\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.25 0.75 1.0000\n Ca Ca2 1.0 0.25 0.75 0.25 1.0000\n Ca Ca3 1.0 0.25 0.75 0.75 1.0000\n Ca Ca4 1.0 0.75 0.25 0.25 1.0000\n Ca Ca5 1.0 0.75 0.25 0.75 1.0000\n Ca Ca6 1.0 0.75 0.75 0.25 1.0000\n Ca Ca7 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.999635 0.999635 0.999635 1.0000\n Mn Mn2 1.0 0.999635 0.999635 0.5003650000000002 1.0000\n Mn Mn3 1.0 0.999635 0.5003650000000002 0.999635 1.0000\n Mn Mn4 1.0 0.999635 0.5003650000000002 0.5003650000000002 1.0000\n Mn Mn5 1.0 0.5003650000000002 0.999635 0.999635 1.0000\n Mn Mn6 1.0 0.5003650000000002 0.999635 0.5003650000000002 1.0000\n Mn Mn7 1.0 0.5003650000000002 0.5003650000000002 0.999635 1.0000\n Mn Mn8 1.0 0.5003650000000002 0.5003650000000002 0.5003650000000002 1.0000\n O O1 1.0 0.9982620000000003 0.9982620000000003 0.25 1.0000\n O O2 1.0 0.9998920000000003 0.9998920000000003 0.75 1.0000\n O O3 1.0 0.9982620000000003 0.501738 0.25 1.0000\n O O4 1.0 0.9998920000000003 0.500108 0.75 1.0000\n O O5 1.0 0.501738 0.9982620000000003 0.25 1.0000\n O O6 1.0 0.500108 0.9998920000000003 0.75 1.0000\n O O7 1.0 0.501738 0.501738 0.25 1.0000\n O O8 1.0 0.500108 0.500108 0.75 1.0000\n O O9 1.0 0.25 0.9982620000000003 0.9982620000000003 1.0000\n O O10 1.0 0.25 0.9982620000000003 0.501738 1.0000\n O O11 1.0 0.25 0.501738 0.9982620000000003 1.0000\n O O12 1.0 0.25 0.501738 0.501738 1.0000\n O O13 1.0 0.75 0.9998920000000003 0.9998920000000003 1.0000\n O O14 1.0 0.75 0.9998920000000003 0.500108 1.0000\n O O15 1.0 0.75 0.500108 0.9998920000000003 1.0000\n O O16 1.0 0.75 0.500108 0.500108 1.0000\n O O17 1.0 0.9982620000000003 0.25 0.9982620000000003 1.0000\n O O18 1.0 0.9982620000000003 0.25 0.501738 1.0000\n O O19 1.0 0.9998920000000003 0.75 0.9998920000000003 1.0000\n O O20 1.0 0.9998920000000003 0.75 0.500108 1.0000\n O O21 1.0 0.501738 0.25 0.9982620000000003 1.0000\n O O22 1.0 0.501738 0.25 0.501738 1.0000\n O O23 1.0 0.500108 0.75 0.9998920000000003 1.0000\n O O24 1.0 0.500108 0.75 0.500108 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrCa7Mn8O24Ag\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24 Ag1\"\n_cell_length_a 7.618931\n_cell_length_b 7.618931\n_cell_length_c 7.618931\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.25 0.75 1.0000\n Ca Ca2 1.0 0.25 0.75 0.25 1.0000\n Ca Ca3 1.0 0.25 0.75 0.75 1.0000\n Ca Ca4 1.0 0.75 0.25 0.25 1.0000\n Ca Ca5 1.0 0.75 0.25 0.75 1.0000\n Ca Ca6 1.0 0.75 0.75 0.25 1.0000\n Ca Ca7 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.999635 0.999635 0.999635 1.0000\n Mn Mn2 1.0 0.999635 0.999635 0.5003650000000002 1.0000\n Mn Mn3 1.0 0.999635 0.5003650000000002 0.999635 1.0000\n Mn Mn4 1.0 0.999635 0.5003650000000002 0.5003650000000002 1.0000\n Mn Mn5 1.0 0.5003650000000002 0.999635 0.999635 1.0000\n Mn Mn6 1.0 0.5003650000000002 0.999635 0.5003650000000002 1.0000\n Mn Mn7 1.0 0.5003650000000002 0.5003650000000002 0.999635 1.0000\n Mn Mn8 1.0 0.5003650000000002 0.5003650000000002 0.5003650000000002 1.0000\n O O1 1.0 0.9982620000000003 0.9982620000000003 0.25 1.0000\n O O2 1.0 0.9998920000000003 0.9998920000000003 0.75 1.0000\n O O3 1.0 0.9982620000000003 0.501738 0.25 1.0000\n O O4 1.0 0.9998920000000003 0.500108 0.75 1.0000\n O O5 1.0 0.501738 0.9982620000000003 0.25 1.0000\n O O6 1.0 0.500108 0.9998920000000003 0.75 1.0000\n O O7 1.0 0.501738 0.501738 0.25 1.0000\n O O8 1.0 0.500108 0.500108 0.75 1.0000\n O O9 1.0 0.25 0.9982620000000003 0.9982620000000003 1.0000\n O O10 1.0 0.25 0.9982620000000003 0.501738 1.0000\n O O11 1.0 0.25 0.501738 0.9982620000000003 1.0000\n O O12 1.0 0.25 0.501738 0.501738 1.0000\n O O13 1.0 0.75 0.9998920000000003 0.9998920000000003 1.0000\n O O14 1.0 0.75 0.9998920000000003 0.500108 1.0000\n O O15 1.0 0.75 0.500108 0.9998920000000003 1.0000\n O O16 1.0 0.75 0.500108 0.500108 1.0000\n O O17 1.0 0.9982620000000003 0.25 0.9982620000000003 1.0000\n O O18 1.0 0.9982620000000003 0.25 0.501738 1.0000\n O O19 1.0 0.9998920000000003 0.75 0.9998920000000003 1.0000\n O O20 1.0 0.9998920000000003 0.75 0.500108 1.0000\n O O21 1.0 0.501738 0.25 0.9982620000000003 1.0000\n O O22 1.0 0.501738 0.25 0.501738 1.0000\n O O23 1.0 0.500108 0.75 0.9998920000000003 1.0000\n O O24 1.0 0.500108 0.75 0.500108 1.0000\n Ag Ag1 1.0 0.7049140700000001 0.7950859300000002 0.85235035 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "031c1687-b990-4a1d-bb80-a07c0287bca1", "mp_id": "mp-1194089", "action_prompt": "Insert a Np atom in the line between atoms at indices 13 and 20, and the inserted atom must be 4.86 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMn28\n_chemical_formula_sum \"Ca1 Mn28\"\n_cell_length_a 7.5882341\n_cell_length_b 7.5882341\n_cell_length_c 7.5882341\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.626868 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.626868 0.0 1.0000\n Mn Mn3 1.0 2.9261696726650975e-17 0.0 0.6268680000000001 1.0000\n Mn Mn4 1.0 0.373132 0.373132 0.373132 1.0000\n Mn Mn5 1.0 0.390246 0.678226 0.0 1.0000\n Mn Mn6 1.0 0.71202 0.32177400000000006 0.321774 1.0000\n Mn Mn7 1.0 0.390246 0.0 0.678226 1.0000\n Mn Mn8 1.0 0.678226 0.390246 0.0 1.0000\n Mn Mn9 1.0 2.9261696726650975e-17 0.390246 0.678226 1.0000\n Mn Mn10 1.0 0.321774 0.71202 0.321774 1.0000\n Mn Mn11 1.0 0.321774 0.32177400000000006 0.71202 1.0000\n Mn Mn12 1.0 2.9261696726650975e-17 0.678226 0.390246 1.0000\n Mn Mn13 1.0 0.678226 0.0 0.390246 1.0000\n Mn Mn14 1.0 0.6097539999999999 0.609754 0.28798 1.0000\n Mn Mn15 1.0 0.28798 0.609754 0.609754 1.0000\n Mn Mn16 1.0 0.609754 0.28798 0.609754 1.0000\n Mn Mn17 1.0 0.381406 0.201266 0.0 1.0000\n Mn Mn18 1.0 0.18014000000000002 0.798734 0.7987340000000003 1.0000\n Mn Mn19 1.0 0.381406 0.0 0.201266 1.0000\n Mn Mn20 1.0 0.201266 0.381406 0.0 1.0000\n Mn Mn21 1.0 4.389254508997646e-17 0.38140599999999997 0.201266 1.0000\n Mn Mn22 1.0 0.798734 0.18014000000000016 0.7987340000000003 1.0000\n Mn Mn23 1.0 0.798734 0.798734 0.18014000000000002 1.0000\n Mn Mn24 1.0 0.0 0.201266 0.381406 1.0000\n Mn Mn25 1.0 0.201266 0.0 0.381406 1.0000\n Mn Mn26 1.0 0.618594 0.6185940000000001 0.81986 1.0000\n Mn Mn27 1.0 0.8198600000000003 0.6185940000000001 0.618594 1.0000\n Mn Mn28 1.0 0.618594 0.81986 0.618594 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMn28Np\n_chemical_formula_sum \"Ca1 Mn28 Np1\"\n_cell_length_a 7.5882341\n_cell_length_b 7.5882341\n_cell_length_c 7.5882341\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.626868 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.626868 0.0 1.0000\n Mn Mn3 1.0 2.9261696726650975e-17 0.0 0.6268680000000001 1.0000\n Mn Mn4 1.0 0.373132 0.373132 0.373132 1.0000\n Mn Mn5 1.0 0.390246 0.678226 0.0 1.0000\n Mn Mn6 1.0 0.71202 0.32177400000000006 0.321774 1.0000\n Mn Mn7 1.0 0.390246 0.0 0.678226 1.0000\n Mn Mn8 1.0 0.678226 0.390246 0.0 1.0000\n Mn Mn9 1.0 2.9261696726650975e-17 0.390246 0.678226 1.0000\n Mn Mn10 1.0 0.321774 0.71202 0.321774 1.0000\n Mn Mn11 1.0 0.321774 0.32177400000000006 0.71202 1.0000\n Mn Mn12 1.0 2.9261696726650975e-17 0.678226 0.390246 1.0000\n Mn Mn13 1.0 0.678226 0.0 0.390246 1.0000\n Mn Mn14 1.0 0.6097539999999999 0.609754 0.28798 1.0000\n Mn Mn15 1.0 0.28798 0.609754 0.609754 1.0000\n Mn Mn16 1.0 0.609754 0.28798 0.609754 1.0000\n Mn Mn17 1.0 0.381406 0.201266 0.0 1.0000\n Mn Mn18 1.0 0.18014000000000002 0.798734 0.7987340000000003 1.0000\n Mn Mn19 1.0 0.381406 0.0 0.201266 1.0000\n Mn Mn20 1.0 0.201266 0.381406 0.0 1.0000\n Mn Mn21 1.0 4.389254508997646e-17 0.38140599999999997 0.201266 1.0000\n Mn Mn22 1.0 0.798734 0.18014000000000016 0.7987340000000003 1.0000\n Mn Mn23 1.0 0.798734 0.798734 0.18014000000000002 1.0000\n Mn Mn24 1.0 0.0 0.201266 0.381406 1.0000\n Mn Mn25 1.0 0.201266 0.0 0.381406 1.0000\n Mn Mn26 1.0 0.618594 0.6185940000000001 0.81986 1.0000\n Mn Mn27 1.0 0.8198600000000003 0.6185940000000001 0.618594 1.0000\n Mn Mn28 1.0 0.618594 0.81986 0.618594 1.0000\n Np Np1 1.0 0.29045751999999997 0.31008307799999996 0.07297600200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "167b1a8f-a535-4179-ad8c-4100fcd3b0ac", "mp_id": "mp-18051", "action_prompt": "Insert a Ru atom in the line between atoms at indices 6 and 13, and the inserted atom must be 7.96 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Ti4O20\n_chemical_formula_sum \"La8 Ti4 O20\"\n_cell_length_a 3.92346982\n_cell_length_b 11.01649247\n_cell_length_c 11.44093194\n_cell_angle_alpha 90.00169505\n_cell_angle_beta 89.99997463\n_cell_angle_gamma 89.99991578\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74999821 0.09680087 0.71580135 1.0000\n La La2 1.0 0.25001575 0.9030905399999998 0.28411016 1.0000\n La La3 1.0 0.74999943 0.59683062 0.7842302499999998 1.0000\n La La4 1.0 0.2499989 0.40318838999999995 0.21584395999999997 1.0000\n La La5 1.0 0.2499999 0.36379441 0.5607129 1.0000\n La La6 1.0 0.74999937 0.63620686 0.4393247 1.0000\n La La7 1.0 0.24999914 0.86381697 0.93929789 1.0000\n La La8 1.0 0.74999905 0.13622868 0.06068721 1.0000\n Ti Ti1 1.0 0.25000449 0.30768246999999993 0.8728859399999999 1.0000\n Ti Ti2 1.0 0.75000274 0.69230653 0.12710416 1.0000\n Ti Ti3 1.0 0.25000346 0.80768472 0.62710589 1.0000\n Ti Ti4 1.0 0.75000449 0.19231573 0.37289392999999993 1.0000\n O O1 1.0 0.25000037 0.46414054999999993 0.83135121 1.0000\n O O2 1.0 0.75000038 0.53587433 0.16865447999999997 1.0000\n O O3 1.0 0.24999931 0.9641300599999999 0.66864682 1.0000\n O O4 1.0 0.75000078 0.03586342 0.33135162 1.0000\n O O5 1.0 0.24999766 0.22047000999999997 0.729901 1.0000\n O O6 1.0 0.74999875 0.77951334 0.2700922599999999 1.0000\n O O7 1.0 0.24999885 0.72048103 0.7701043099999998 1.0000\n O O8 1.0 0.74999815 0.27955209 0.22990836 1.0000\n O O9 1.0 0.74999785 0.26283156 0.87641306 1.0000\n O O10 1.0 0.24999829999999992 0.7371577199999999 0.12357592999999999 1.0000\n O O11 1.0 0.7499961399999997 0.7628386799999999 0.62358385 1.0000\n O O12 1.0 0.24999868 0.23717654999999999 0.37643006999999995 1.0000\n O O13 1.0 0.24999942 0.00810298 0.10199739999999997 1.0000\n O O14 1.0 0.74999834 0.99188139 0.89798034 1.0000\n O O15 1.0 0.24999902 0.50813111 0.39799056 1.0000\n O O16 1.0 0.74999903 0.49190691 0.60201515 1.0000\n O O17 1.0 0.24999834 0.27331062 0.03456986 1.0000\n O O18 1.0 0.74999863 0.7266926499999999 0.9654298599999998 1.0000\n O O19 1.0 0.24999894 0.7733006099999999 0.46543433 1.0000\n O O20 1.0 0.74999814 0.22669857999999996 0.5345712 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Ti4O20Ru\n_chemical_formula_sum \"La8 Ti4 O20 Ru1\"\n_cell_length_a 3.92346982\n_cell_length_b 11.01649247\n_cell_length_c 11.44093194\n_cell_angle_alpha 90.00169505\n_cell_angle_beta 89.99997463\n_cell_angle_gamma 89.99991578\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74999821 0.09680087 0.71580135 1.0000\n La La2 1.0 0.25001575 0.9030905399999998 0.28411016 1.0000\n La La3 1.0 0.74999943 0.59683062 0.7842302499999998 1.0000\n La La4 1.0 0.2499989 0.40318838999999995 0.21584395999999997 1.0000\n La La5 1.0 0.2499999 0.36379441 0.5607129 1.0000\n La La6 1.0 0.74999937 0.63620686 0.4393247 1.0000\n La La7 1.0 0.24999914 0.86381697 0.93929789 1.0000\n La La8 1.0 0.74999905 0.13622868 0.06068721 1.0000\n Ti Ti1 1.0 0.25000449 0.30768246999999993 0.8728859399999999 1.0000\n Ti Ti2 1.0 0.75000274 0.69230653 0.12710416 1.0000\n Ti Ti3 1.0 0.25000346 0.80768472 0.62710589 1.0000\n Ti Ti4 1.0 0.75000449 0.19231573 0.37289392999999993 1.0000\n O O1 1.0 0.25000037 0.46414054999999993 0.83135121 1.0000\n O O2 1.0 0.75000038 0.53587433 0.16865447999999997 1.0000\n O O3 1.0 0.24999931 0.9641300599999999 0.66864682 1.0000\n O O4 1.0 0.75000078 0.03586342 0.33135162 1.0000\n O O5 1.0 0.24999766 0.22047000999999997 0.729901 1.0000\n O O6 1.0 0.74999875 0.77951334 0.2700922599999999 1.0000\n O O7 1.0 0.24999885 0.72048103 0.7701043099999998 1.0000\n O O8 1.0 0.74999815 0.27955209 0.22990836 1.0000\n O O9 1.0 0.74999785 0.26283156 0.87641306 1.0000\n O O10 1.0 0.24999829999999992 0.7371577199999999 0.12357592999999999 1.0000\n O O11 1.0 0.7499961399999997 0.7628386799999999 0.62358385 1.0000\n O O12 1.0 0.24999868 0.23717654999999999 0.37643006999999995 1.0000\n O O13 1.0 0.24999942 0.00810298 0.10199739999999997 1.0000\n O O14 1.0 0.74999834 0.99188139 0.89798034 1.0000\n O O15 1.0 0.24999902 0.50813111 0.39799056 1.0000\n O O16 1.0 0.74999903 0.49190691 0.60201515 1.0000\n O O17 1.0 0.24999834 0.27331062 0.03456986 1.0000\n O O18 1.0 0.74999863 0.7266926499999999 0.9654298599999998 1.0000\n O O19 1.0 0.24999894 0.7733006099999999 0.46543433 1.0000\n O O20 1.0 0.74999814 0.22669857999999996 0.5345712 1.0000\n Ru Ru1 1.0 0.6590001543199999 0.5955598904799999 0.30891158061999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ca2e573-a238-4405-be42-779bc3198660", "mp_id": "mp-715438", "action_prompt": "Insert a Mo atom in the line between atoms at indices 0 and 13, and the inserted atom must be 4.02 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O8\n_chemical_formula_sum \"Fe6 O8\"\n_cell_length_a 2.94267094\n_cell_length_b 5.098815649999999\n_cell_length_c 9.99026188\n_cell_angle_alpha 90.1093699\n_cell_angle_beta 90.23295843\n_cell_angle_gamma 73.27708706\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8706259999999999 0.254699 0.5733 1.0000\n Fe Fe2 1.0 0.13122799999999998 0.72794 0.423911 1.0000\n Fe Fe3 1.0 0.8638379999999999 0.272427 0.924768 1.0000\n Fe Fe4 1.0 0.12882199999999994 0.749838 0.0752 1.0000\n Fe Fe5 1.0 0.6179500000000001 0.764849 0.739782 1.0000\n Fe Fe6 1.0 0.38411899999999993 0.238238 0.239456 1.0000\n O O1 1.0 0.964403 0.072402 0.753351 1.0000\n O O2 1.0 0.04104800000000002 0.9228999999999999 0.254256 1.0000\n O O3 1.0 0.769255 0.4698 0.109987 1.0000\n O O4 1.0 0.22477999999999998 0.550474 0.886051 1.0000\n O O5 1.0 0.7706059999999999 0.44658899999999996 0.385496 1.0000\n O O6 1.0 0.23455399999999998 0.528245 0.613827 1.0000\n O O7 1.0 0.506616 0.981699 0.509689 1.0000\n O O8 1.0 0.492154 0.019899 0.010926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O8Mo\n_chemical_formula_sum \"Fe6 O8 Mo1\"\n_cell_length_a 2.94267094\n_cell_length_b 5.098815649999999\n_cell_length_c 9.99026188\n_cell_angle_alpha 90.1093699\n_cell_angle_beta 90.23295843\n_cell_angle_gamma 73.27708706\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.8706259999999999 0.254699 0.5733 1.0000\n Fe Fe2 1.0 0.13122799999999998 0.72794 0.423911 1.0000\n Fe Fe3 1.0 0.8638379999999999 0.272427 0.924768 1.0000\n Fe Fe4 1.0 0.12882199999999994 0.749838 0.0752 1.0000\n Fe Fe5 1.0 0.6179500000000001 0.764849 0.739782 1.0000\n Fe Fe6 1.0 0.38411899999999993 0.238238 0.239456 1.0000\n O O1 1.0 0.964403 0.072402 0.753351 1.0000\n O O2 1.0 0.04104800000000002 0.9228999999999999 0.254256 1.0000\n O O3 1.0 0.769255 0.4698 0.109987 1.0000\n O O4 1.0 0.22477999999999998 0.550474 0.886051 1.0000\n O O5 1.0 0.7706059999999999 0.44658899999999996 0.385496 1.0000\n O O6 1.0 0.23455399999999998 0.528245 0.613827 1.0000\n O O7 1.0 0.506616 0.981699 0.509689 1.0000\n O O8 1.0 0.492154 0.019899 0.010926 1.0000\n Mo Mo1 1.0 0.6132650399999999 0.09503499999999997 0.19088568 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5efc103-c295-47dc-9760-390292e23364", "mp_id": "mp-554765", "action_prompt": "Insert a Cd atom in the line between atoms at indices 12 and 5, and the inserted atom must be 1.34 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSb2F12\n_chemical_formula_sum \"Ba1 Sb2 F12\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSb2F12Cd\n_chemical_formula_sum \"Ba1 Sb2 F12 Cd1\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n Cd Cd1 1.0 0.7891330180699997 0.29033026542 0.7554050912800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a24bfe20-5bbd-4f7b-95bc-c64f9498e7f5", "mp_id": "mp-1208150", "action_prompt": "Insert a As atom in the line between atoms at indices 4 and 11, and the inserted atom must be 1.46 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th4Cr4Sb12\n_chemical_formula_sum \"Th4 Cr4 Sb12\"\n_cell_length_a 6.199992\n_cell_length_b 6.315171\n_cell_length_c 12.955849\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.503569 0.307671 1.0000\n Th Th2 1.0 0.7499999999999999 0.496431 0.692329 1.0000\n Th Th3 1.0 0.25 0.003569 0.692329 1.0000\n Th Th4 1.0 0.7499999999999999 0.996431 0.307671 1.0000\n Cr Cr1 1.0 0.0 0.7500000000000002 0.9067130000000001 1.0000\n Cr Cr2 1.0 0.0 0.25 0.093287 1.0000\n Cr Cr3 1.0 0.49999999999999994 0.25 0.093287 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.7500000000000002 0.9067130000000001 1.0000\n Sb Sb1 1.0 0.0 0.7500000000000002 0.501445 1.0000\n Sb Sb2 1.0 0.0 0.25 0.498555 1.0000\n Sb Sb3 1.0 0.49999999999999994 0.25 0.498555 1.0000\n Sb Sb4 1.0 0.49999999999999994 0.7500000000000002 0.501445 1.0000\n Sb Sb5 1.0 0.25 0.5952110000000002 0.061235000000000005 1.0000\n Sb Sb6 1.0 0.7499999999999999 0.404789 0.938765 1.0000\n Sb Sb7 1.0 0.25 0.095211 0.938765 1.0000\n Sb Sb8 1.0 0.7499999999999999 0.904789 0.061235000000000005 1.0000\n Sb Sb9 1.0 0.25 0.004521 0.230389 1.0000\n Sb Sb10 1.0 0.7499999999999999 0.9954790000000003 0.769611 1.0000\n Sb Sb11 1.0 0.25 0.504521 0.769611 1.0000\n Sb Sb12 1.0 0.7499999999999999 0.4954790000000001 0.230389 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th4Cr4Sb12As\n_chemical_formula_sum \"Th4 Cr4 Sb12 As1\"\n_cell_length_a 6.199992\n_cell_length_b 6.315171\n_cell_length_c 12.955849\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.503569 0.307671 1.0000\n Th Th2 1.0 0.7499999999999999 0.496431 0.692329 1.0000\n Th Th3 1.0 0.25 0.003569 0.692329 1.0000\n Th Th4 1.0 0.7499999999999999 0.996431 0.307671 1.0000\n Cr Cr1 1.0 0.0 0.7500000000000002 0.9067130000000001 1.0000\n Cr Cr2 1.0 0.0 0.25 0.093287 1.0000\n Cr Cr3 1.0 0.49999999999999994 0.25 0.093287 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.7500000000000002 0.9067130000000001 1.0000\n Sb Sb1 1.0 0.0 0.7500000000000002 0.501445 1.0000\n Sb Sb2 1.0 0.0 0.25 0.498555 1.0000\n Sb Sb3 1.0 0.49999999999999994 0.25 0.498555 1.0000\n Sb Sb4 1.0 0.49999999999999994 0.7500000000000002 0.501445 1.0000\n Sb Sb5 1.0 0.25 0.5952110000000002 0.061235000000000005 1.0000\n Sb Sb6 1.0 0.7499999999999999 0.404789 0.938765 1.0000\n Sb Sb7 1.0 0.25 0.095211 0.938765 1.0000\n Sb Sb8 1.0 0.7499999999999999 0.904789 0.061235000000000005 1.0000\n Sb Sb9 1.0 0.25 0.004521 0.230389 1.0000\n Sb Sb10 1.0 0.7499999999999999 0.9954790000000003 0.769611 1.0000\n Sb Sb11 1.0 0.25 0.504521 0.769611 1.0000\n Sb Sb12 1.0 0.7499999999999999 0.4954790000000001 0.230389 1.0000\n As As1 1.0 0.11949999999999998 0.7500000000000002 0.809853948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10e6ba07-c9b0-4592-806b-63c72b841863", "mp_id": "mp-774237", "action_prompt": "Insert a Sc atom in the line between atoms at indices 15 and 8, and the inserted atom must be 1.45 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Cr2Ni5O12\n_chemical_formula_sum \"Li5 Cr2 Ni5 O12\"\n_cell_length_a 5.11569181\n_cell_length_b 5.11569181\n_cell_length_c 9.77111095\n_cell_angle_alpha 84.65273787000001\n_cell_angle_beta 84.65273787000001\n_cell_angle_gamma 121.29044020000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.829635 0.670625 0.752042 1.0000\n Li Li2 1.0 0.672301 0.8294 0.246919 1.0000\n Li Li3 1.0 0.329375 0.170365 0.247958 1.0000\n Li Li4 1.0 0.17060000000000003 0.32769899999999996 0.753081 1.0000\n Li Li5 1.0 0.081135 0.918865 0.0 1.0000\n Cr Cr1 1.0 0.743258 0.256742 0.0 1.0000\n Cr Cr2 1.0 0.250942 0.749058 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.9183790000000001 0.08162099999999997 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.002892999999999989 0.507635 0.24651099999999998 1.0000\n Ni Ni3 1.0 0.492365 0.997107 0.753489 1.0000\n Ni Ni4 1.0 0.581451 0.418549 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.4159649999999999 0.5840349999999999 0.0 1.0000\n O O1 1.0 0.04867399999999996 0.23983799999999997 0.114982 1.0000\n O O2 1.0 0.7601619999999998 0.9513259999999997 0.8850180000000001 1.0000\n O O3 1.0 0.8870290000000002 0.386478 0.616181 1.0000\n O O4 1.0 0.6135220000000001 0.11297100000000002 0.383819 1.0000\n O O5 1.0 0.7064360000000002 0.521372 0.116796 1.0000\n O O6 1.0 0.47862800000000005 0.29356400000000005 0.883204 1.0000\n O O7 1.0 0.5231870000000001 0.7125199999999999 0.619111 1.0000\n O O8 1.0 0.28748 0.476813 0.380889 1.0000\n O O9 1.0 0.4050960000000002 0.8865750000000001 0.11631699999999999 1.0000\n O O10 1.0 0.11342499999999997 0.594904 0.883683 1.0000\n O O11 1.0 0.21164 0.023576999999999966 0.620301 1.0000\n O O12 1.0 0.9764230000000004 0.7883600000000001 0.379699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Cr2Ni5O12Sc\n_chemical_formula_sum \"Li5 Cr2 Ni5 O12 Sc1\"\n_cell_length_a 5.11569181\n_cell_length_b 5.11569181\n_cell_length_c 9.77111095\n_cell_angle_alpha 84.65273787000001\n_cell_angle_beta 84.65273787000001\n_cell_angle_gamma 121.29044020000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.829635 0.670625 0.752042 1.0000\n Li Li2 1.0 0.672301 0.8294 0.246919 1.0000\n Li Li3 1.0 0.329375 0.170365 0.247958 1.0000\n Li Li4 1.0 0.17060000000000003 0.32769899999999996 0.753081 1.0000\n Li Li5 1.0 0.081135 0.918865 0.0 1.0000\n Cr Cr1 1.0 0.743258 0.256742 0.0 1.0000\n Cr Cr2 1.0 0.250942 0.749058 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.9183790000000001 0.08162099999999997 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.002892999999999989 0.507635 0.24651099999999998 1.0000\n Ni Ni3 1.0 0.492365 0.997107 0.753489 1.0000\n Ni Ni4 1.0 0.581451 0.418549 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.4159649999999999 0.5840349999999999 0.0 1.0000\n O O1 1.0 0.04867399999999996 0.23983799999999997 0.114982 1.0000\n O O2 1.0 0.7601619999999998 0.9513259999999997 0.8850180000000001 1.0000\n O O3 1.0 0.8870290000000002 0.386478 0.616181 1.0000\n O O4 1.0 0.6135220000000001 0.11297100000000002 0.383819 1.0000\n O O5 1.0 0.7064360000000002 0.521372 0.116796 1.0000\n O O6 1.0 0.47862800000000005 0.29356400000000005 0.883204 1.0000\n O O7 1.0 0.5231870000000001 0.7125199999999999 0.619111 1.0000\n O O8 1.0 0.28748 0.476813 0.380889 1.0000\n O O9 1.0 0.4050960000000002 0.8865750000000001 0.11631699999999999 1.0000\n O O10 1.0 0.11342499999999997 0.594904 0.883683 1.0000\n O O11 1.0 0.21164 0.023576999999999966 0.620301 1.0000\n O O12 1.0 0.9764230000000004 0.7883600000000001 0.379699 1.0000\n Sc Sc1 1.0 0.4260588970000002 0.23413284800000006 0.341665444 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb0da418-a79d-4090-8ce0-dd4f02589b39", "mp_id": "mp-2207630", "action_prompt": "Insert a O atom in the line between atoms at indices 1 and 12, and the inserted atom must be 4.43 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8La4F20\n_chemical_formula_sum \"Rb8 La4 F20\"\n_cell_length_a 6.89019891\n_cell_length_b 7.81879989\n_cell_length_c 11.312775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.53394117 0.02185324 0.17061235999999996 1.0000\n Rb Rb2 1.0 0.46605883 0.52185324 0.8293876399999998 1.0000\n Rb Rb3 1.0 0.96605883 0.02185324 0.67061236 1.0000\n Rb Rb4 1.0 0.03394117 0.52185324 0.32938764 1.0000\n Rb Rb5 1.0 0.03423152 0.01527425 0.32946705 1.0000\n Rb Rb6 1.0 0.96576848 0.51527425 0.6705329499999999 1.0000\n Rb Rb7 1.0 0.4657684799999999 0.01527425 0.8294670499999999 1.0000\n Rb Rb8 1.0 0.53423152 0.51527425 0.17053294999999996 1.0000\n La La1 1.0 0.43768065 0.26832655 0.50310471 1.0000\n La La2 1.0 0.56231935 0.76832655 0.49689528999999993 1.0000\n La La3 1.0 0.06231935 0.26832655 0.0031047099999999992 1.0000\n La La4 1.0 0.93768065 0.76832655 0.99689529 1.0000\n F F1 1.0 0.14765106 0.98690884 0.07817805 1.0000\n F F2 1.0 0.8523489399999999 0.48690884 0.92182195 1.0000\n F F3 1.0 0.35234894 0.98690884 0.5781780499999999 1.0000\n F F4 1.0 0.64765106 0.48690884 0.42182195 1.0000\n F F5 1.0 0.3991267 0.2689373 0.011255969999999999 1.0000\n F F6 1.0 0.6008732999999999 0.7689373 0.9887440299999999 1.0000\n F F7 1.0 0.1008733 0.2689373 0.5112559699999999 1.0000\n F F8 1.0 0.8991267 0.7689373 0.48874403 1.0000\n F F9 1.0 0.14605904 0.54937039 0.07935191 1.0000\n F F10 1.0 0.85394096 0.04937039 0.92064809 1.0000\n F F11 1.0 0.35394096 0.54937039 0.57935191 1.0000\n F F12 1.0 0.64605904 0.04937039 0.4206480899999999 1.0000\n F F13 1.0 0.33625627 0.26897564 0.30449456 1.0000\n F F14 1.0 0.6637437299999999 0.76897564 0.69550544 1.0000\n F F15 1.0 0.16374372999999998 0.26897564 0.80449456 1.0000\n F F16 1.0 0.83625627 0.76897564 0.19550543999999995 1.0000\n F F17 1.0 0.36326191 0.76735578 0.33071719999999993 1.0000\n F F18 1.0 0.6367380899999999 0.26735578 0.6692827999999998 1.0000\n F F19 1.0 0.13673809 0.76735578 0.8307171999999999 1.0000\n F F20 1.0 0.86326191 0.26735578 0.16928279999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8La4F20O\n_chemical_formula_sum \"Rb8 La4 F20 O1\"\n_cell_length_a 6.89019891\n_cell_length_b 7.81879989\n_cell_length_c 11.312775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.53394117 0.02185324 0.17061235999999996 1.0000\n Rb Rb2 1.0 0.46605883 0.52185324 0.8293876399999998 1.0000\n Rb Rb3 1.0 0.96605883 0.02185324 0.67061236 1.0000\n Rb Rb4 1.0 0.03394117 0.52185324 0.32938764 1.0000\n Rb Rb5 1.0 0.03423152 0.01527425 0.32946705 1.0000\n Rb Rb6 1.0 0.96576848 0.51527425 0.6705329499999999 1.0000\n Rb Rb7 1.0 0.4657684799999999 0.01527425 0.8294670499999999 1.0000\n Rb Rb8 1.0 0.53423152 0.51527425 0.17053294999999996 1.0000\n La La1 1.0 0.43768065 0.26832655 0.50310471 1.0000\n La La2 1.0 0.56231935 0.76832655 0.49689528999999993 1.0000\n La La3 1.0 0.06231935 0.26832655 0.0031047099999999992 1.0000\n La La4 1.0 0.93768065 0.76832655 0.99689529 1.0000\n F F1 1.0 0.14765106 0.98690884 0.07817805 1.0000\n F F2 1.0 0.8523489399999999 0.48690884 0.92182195 1.0000\n F F3 1.0 0.35234894 0.98690884 0.5781780499999999 1.0000\n F F4 1.0 0.64765106 0.48690884 0.42182195 1.0000\n F F5 1.0 0.3991267 0.2689373 0.011255969999999999 1.0000\n F F6 1.0 0.6008732999999999 0.7689373 0.9887440299999999 1.0000\n F F7 1.0 0.1008733 0.2689373 0.5112559699999999 1.0000\n F F8 1.0 0.8991267 0.7689373 0.48874403 1.0000\n F F9 1.0 0.14605904 0.54937039 0.07935191 1.0000\n F F10 1.0 0.85394096 0.04937039 0.92064809 1.0000\n F F11 1.0 0.35394096 0.54937039 0.57935191 1.0000\n F F12 1.0 0.64605904 0.04937039 0.4206480899999999 1.0000\n F F13 1.0 0.33625627 0.26897564 0.30449456 1.0000\n F F14 1.0 0.6637437299999999 0.76897564 0.69550544 1.0000\n F F15 1.0 0.16374372999999998 0.26897564 0.80449456 1.0000\n F F16 1.0 0.83625627 0.76897564 0.19550543999999995 1.0000\n F F17 1.0 0.36326191 0.76735578 0.33071719999999993 1.0000\n F F18 1.0 0.6367380899999999 0.26735578 0.6692827999999998 1.0000\n F F19 1.0 0.13673809 0.76735578 0.8307171999999999 1.0000\n F F20 1.0 0.86326191 0.26735578 0.16928279999999998 1.0000\n O O1 1.0 0.31768080917999997 0.7385691496 0.47932397105999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c9d7ac8-cfc6-477a-8b61-96dd8c0918aa", "mp_id": "mp-562662", "action_prompt": "Insert a Dy atom in the line between atoms at indices 13 and 2, and the inserted atom must be 6.10 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Co4C8O24F8\n_chemical_formula_sum \"Ba8 Co4 C8 O24 F8\"\n_cell_length_a 6.749409\n_cell_length_b 9.088334\n_cell_length_c 11.704113\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.985429 0.891404 0.325075 1.0000\n Ba Ba2 1.0 0.514571 0.39140400000000003 0.674925 1.0000\n Ba Ba3 1.0 0.514571 0.891404 0.8250750000000002 1.0000\n Ba Ba4 1.0 0.985429 0.39140400000000003 0.174925 1.0000\n Ba Ba5 1.0 0.48542899999999983 0.6085960000000001 0.325075 1.0000\n Ba Ba6 1.0 0.014571 0.6085960000000001 0.8250750000000002 1.0000\n Ba Ba7 1.0 0.014571 0.108596 0.674925 1.0000\n Ba Ba8 1.0 0.48542899999999983 0.108596 0.174925 1.0000\n Co Co1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Co Co4 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.747856 0.259779 0.41216200000000003 1.0000\n C C2 1.0 0.747856 0.759779 0.087838 1.0000\n C C3 1.0 0.24785599999999994 0.24022100000000002 0.41216200000000003 1.0000\n C C4 1.0 0.252144 0.7402210000000001 0.5878380000000001 1.0000\n C C5 1.0 0.7521439999999997 0.759779 0.5878380000000001 1.0000\n C C6 1.0 0.24785599999999994 0.7402210000000001 0.087838 1.0000\n C C7 1.0 0.252144 0.24022100000000002 0.9121620000000001 1.0000\n C C8 1.0 0.7521439999999997 0.259779 0.9121620000000001 1.0000\n O O1 1.0 0.8039029999999999 0.687416 0.176536 1.0000\n O O2 1.0 0.174001 0.8043370000000002 0.998389 1.0000\n O O3 1.0 0.265608 0.095802 0.41301300000000013 1.0000\n O O4 1.0 0.674001 0.195663 0.501611 1.0000\n O O5 1.0 0.7343919999999999 0.404198 0.9130130000000002 1.0000\n O O6 1.0 0.2343919999999999 0.095802 0.9130130000000002 1.0000\n O O7 1.0 0.2343919999999999 0.595802 0.586987 1.0000\n O O8 1.0 0.765608 0.904198 0.08698700000000001 1.0000\n O O9 1.0 0.8039029999999999 0.187416 0.323464 1.0000\n O O10 1.0 0.325999 0.304337 0.001611 1.0000\n O O11 1.0 0.7343919999999999 0.904198 0.586987 1.0000\n O O12 1.0 0.196097 0.8125840000000002 0.676536 1.0000\n O O13 1.0 0.8259989999999998 0.695663 0.498389 1.0000\n O O14 1.0 0.196097 0.312584 0.823464 1.0000\n O O15 1.0 0.8259989999999998 0.195663 0.001611 1.0000\n O O16 1.0 0.696097 0.687416 0.676536 1.0000\n O O17 1.0 0.265608 0.595802 0.08698700000000001 1.0000\n O O18 1.0 0.3039029999999998 0.8125840000000002 0.176536 1.0000\n O O19 1.0 0.174001 0.304337 0.501611 1.0000\n O O20 1.0 0.674001 0.695663 0.998389 1.0000\n O O21 1.0 0.325999 0.8043370000000002 0.498389 1.0000\n O O22 1.0 0.3039029999999998 0.312584 0.323464 1.0000\n O O23 1.0 0.696097 0.187416 0.823464 1.0000\n O O24 1.0 0.765608 0.404198 0.41301300000000013 1.0000\n F F1 1.0 0.094165 0.591645 0.344248 1.0000\n F F2 1.0 0.5941649999999997 0.908355 0.344248 1.0000\n F F3 1.0 0.094165 0.091645 0.155752 1.0000\n F F4 1.0 0.905835 0.908355 0.844248 1.0000\n F F5 1.0 0.405835 0.091645 0.6557520000000001 1.0000\n F F6 1.0 0.905835 0.408355 0.6557520000000001 1.0000\n F F7 1.0 0.405835 0.591645 0.844248 1.0000\n F F8 1.0 0.5941649999999997 0.408355 0.155752 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Co4C8O24F8Dy\n_chemical_formula_sum \"Ba8 Co4 C8 O24 F8 Dy1\"\n_cell_length_a 6.749409\n_cell_length_b 9.088334\n_cell_length_c 11.704113\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.985429 0.891404 0.325075 1.0000\n Ba Ba2 1.0 0.514571 0.39140400000000003 0.674925 1.0000\n Ba Ba3 1.0 0.514571 0.891404 0.8250750000000002 1.0000\n Ba Ba4 1.0 0.985429 0.39140400000000003 0.174925 1.0000\n Ba Ba5 1.0 0.48542899999999983 0.6085960000000001 0.325075 1.0000\n Ba Ba6 1.0 0.014571 0.6085960000000001 0.8250750000000002 1.0000\n Ba Ba7 1.0 0.014571 0.108596 0.674925 1.0000\n Ba Ba8 1.0 0.48542899999999983 0.108596 0.174925 1.0000\n Co Co1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n Co Co4 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.747856 0.259779 0.41216200000000003 1.0000\n C C2 1.0 0.747856 0.759779 0.087838 1.0000\n C C3 1.0 0.24785599999999994 0.24022100000000002 0.41216200000000003 1.0000\n C C4 1.0 0.252144 0.7402210000000001 0.5878380000000001 1.0000\n C C5 1.0 0.7521439999999997 0.759779 0.5878380000000001 1.0000\n C C6 1.0 0.24785599999999994 0.7402210000000001 0.087838 1.0000\n C C7 1.0 0.252144 0.24022100000000002 0.9121620000000001 1.0000\n C C8 1.0 0.7521439999999997 0.259779 0.9121620000000001 1.0000\n O O1 1.0 0.8039029999999999 0.687416 0.176536 1.0000\n O O2 1.0 0.174001 0.8043370000000002 0.998389 1.0000\n O O3 1.0 0.265608 0.095802 0.41301300000000013 1.0000\n O O4 1.0 0.674001 0.195663 0.501611 1.0000\n O O5 1.0 0.7343919999999999 0.404198 0.9130130000000002 1.0000\n O O6 1.0 0.2343919999999999 0.095802 0.9130130000000002 1.0000\n O O7 1.0 0.2343919999999999 0.595802 0.586987 1.0000\n O O8 1.0 0.765608 0.904198 0.08698700000000001 1.0000\n O O9 1.0 0.8039029999999999 0.187416 0.323464 1.0000\n O O10 1.0 0.325999 0.304337 0.001611 1.0000\n O O11 1.0 0.7343919999999999 0.904198 0.586987 1.0000\n O O12 1.0 0.196097 0.8125840000000002 0.676536 1.0000\n O O13 1.0 0.8259989999999998 0.695663 0.498389 1.0000\n O O14 1.0 0.196097 0.312584 0.823464 1.0000\n O O15 1.0 0.8259989999999998 0.195663 0.001611 1.0000\n O O16 1.0 0.696097 0.687416 0.676536 1.0000\n O O17 1.0 0.265608 0.595802 0.08698700000000001 1.0000\n O O18 1.0 0.3039029999999998 0.8125840000000002 0.176536 1.0000\n O O19 1.0 0.174001 0.304337 0.501611 1.0000\n O O20 1.0 0.674001 0.695663 0.998389 1.0000\n O O21 1.0 0.325999 0.8043370000000002 0.498389 1.0000\n O O22 1.0 0.3039029999999998 0.312584 0.323464 1.0000\n O O23 1.0 0.696097 0.187416 0.823464 1.0000\n O O24 1.0 0.765608 0.404198 0.41301300000000013 1.0000\n F F1 1.0 0.094165 0.591645 0.344248 1.0000\n F F2 1.0 0.5941649999999997 0.908355 0.344248 1.0000\n F F3 1.0 0.094165 0.091645 0.155752 1.0000\n F F4 1.0 0.905835 0.908355 0.844248 1.0000\n F F5 1.0 0.405835 0.091645 0.6557520000000001 1.0000\n F F6 1.0 0.905835 0.408355 0.6557520000000001 1.0000\n F F7 1.0 0.405835 0.591645 0.844248 1.0000\n F F8 1.0 0.5941649999999997 0.408355 0.155752 1.0000\n Dy Dy1 1.0 0.587122635 0.850468625 0.5957942930000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd37a629-bcd7-4126-bbbf-247a2ffdd13d", "mp_id": "mp-755978", "action_prompt": "Insert a Tm atom in the line between atoms at indices 6 and 12, and the inserted atom must be 2.30 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni6O2F10\n_chemical_formula_sum \"Ni6 O2 F10\"\n_cell_length_a 5.62698948\n_cell_length_b 5.62698948\n_cell_length_c 7.28440981\n_cell_angle_alpha 72.78738557000001\n_cell_angle_beta 72.78738557000001\n_cell_angle_gamma 73.13765929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.33456600000000003 0.334566 0.165829 1.0000\n Ni Ni2 1.0 0.3244210000000001 0.32442099999999996 0.663146 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.665434 0.665434 0.8341710000000002 1.0000\n Ni Ni6 1.0 0.6755790000000004 0.6755789999999999 0.33685400000000004 1.0000\n O O1 1.0 0.9036110000000002 0.9036110000000002 0.295566 1.0000\n O O2 1.0 0.0963889999999999 0.0963889999999999 0.7044340000000003 1.0000\n F F1 1.0 0.631647 0.026565000000000002 0.664646 1.0000\n F F2 1.0 0.30381200000000014 0.696188 0.0 1.0000\n F F3 1.0 0.23351900000000014 0.23351900000000003 0.963719 1.0000\n F F4 1.0 0.5593870000000002 0.5593869999999997 0.634473 1.0000\n F F5 1.0 0.4406129999999999 0.4406129999999999 0.3655270000000001 1.0000\n F F6 1.0 0.766481 0.766481 0.03628100000000001 1.0000\n F F7 1.0 0.368353 0.973435 0.335354 1.0000\n F F8 1.0 0.0265650000000001 0.6316469999999997 0.664646 1.0000\n F F9 1.0 0.6961880000000003 0.303812 0.0 1.0000\n F F10 1.0 0.9734350000000003 0.36835299999999993 0.335354 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni6O2F10Tm\n_chemical_formula_sum \"Ni6 O2 F10 Tm1\"\n_cell_length_a 5.62698948\n_cell_length_b 5.62698948\n_cell_length_c 7.28440981\n_cell_angle_alpha 72.78738557000001\n_cell_angle_beta 72.78738557000001\n_cell_angle_gamma 73.13765929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.33456600000000003 0.334566 0.165829 1.0000\n Ni Ni2 1.0 0.3244210000000001 0.32442099999999996 0.663146 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.665434 0.665434 0.8341710000000002 1.0000\n Ni Ni6 1.0 0.6755790000000004 0.6755789999999999 0.33685400000000004 1.0000\n O O1 1.0 0.9036110000000002 0.9036110000000002 0.295566 1.0000\n O O2 1.0 0.0963889999999999 0.0963889999999999 0.7044340000000003 1.0000\n F F1 1.0 0.631647 0.026565000000000002 0.664646 1.0000\n F F2 1.0 0.30381200000000014 0.696188 0.0 1.0000\n F F3 1.0 0.23351900000000014 0.23351900000000003 0.963719 1.0000\n F F4 1.0 0.5593870000000002 0.5593869999999997 0.634473 1.0000\n F F5 1.0 0.4406129999999999 0.4406129999999999 0.3655270000000001 1.0000\n F F6 1.0 0.766481 0.766481 0.03628100000000001 1.0000\n F F7 1.0 0.368353 0.973435 0.335354 1.0000\n F F8 1.0 0.0265650000000001 0.6316469999999997 0.664646 1.0000\n F F9 1.0 0.6961880000000003 0.303812 0.0 1.0000\n F F10 1.0 0.9734350000000003 0.36835299999999993 0.335354 1.0000\n Tm Tm1 1.0 0.638776144 0.638776144 0.33558369200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4c131c1-1006-4643-b80c-0f303e14fd31", "mp_id": "mp-21683", "action_prompt": "Insert a Al atom in the line between atoms at indices 12 and 23, and the inserted atom must be 3.22 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural In2Ni21P6\n_chemical_formula_sum \"In2 Ni21 P6\"\n_cell_length_a 7.77586642\n_cell_length_b 7.77599951\n_cell_length_c 7.77597427\n_cell_angle_alpha 60.00484206\n_cell_angle_beta 60.00602950999999\n_cell_angle_gamma 60.00580611000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7500008799999996 0.75000743 0.7500050500000001 1.0000\n In In2 1.0 0.25000011 0.24999155 0.24999566 1.0000\n Ni Ni1 1.0 0.38487835999999964 0.8453851100000002 0.38486742000000007 1.0000\n Ni Ni2 1.0 0.38487840999999984 0.38487216999999996 0.84538078 1.0000\n Ni Ni3 1.0 0.3482057 0.9999923900000001 0.65180901 1.0000\n Ni Ni4 1.0 8.000000000206798e-07 0.34820192 0.65179456 1.0000\n Ni Ni5 1.0 0.15462088999999976 0.61512796 0.6151148 1.0000\n Ni Ni6 1.0 0.65180174 3.2300000000000013e-06 6.66e-06 1.0000\n Ni Ni7 1.0 0.84537904 0.38487862 0.38487457 1.0000\n Ni Ni8 1.0 0.6517952499999997 0.34819664 2.7700000000000006e-06 1.0000\n Ni Ni9 1.0 5.219999999985019e-06 0.34817547 2.15e-06 1.0000\n Ni Ni10 1.0 0.3481909200000002 0.6518141499999998 0.9999968 1.0000\n Ni Ni11 1.0 0.9999951599999995 0.9999934 0.34817966 1.0000\n Ni Ni12 1.0 0.61511883 0.15461385000000005 0.61512711 1.0000\n Ni Ni13 1.0 0.6518086099999999 0.99999367 0.34820175000000003 1.0000\n Ni Ni14 1.0 5.989999999987076e-06 0.65181664 9.34e-06 1.0000\n Ni Ni15 1.0 0.6151124699999999 0.6151356800000001 0.1546176 1.0000\n Ni Ni16 1.0 1.0299999999902169e-05 0.9999846000000002 1.4450000000000002e-05 1.0000\n Ni Ni17 1.0 0.9999974599999999 0.65181315 0.34819028 1.0000\n Ni Ni18 1.0 0.34818906999999993 0.99999333 0.99999517 1.0000\n Ni Ni19 1.0 2.5199999999759883e-06 3.400000000008443e-06 0.65181092 1.0000\n Ni Ni20 1.0 0.3848744 0.38487606999999996 0.38487414 1.0000\n Ni Ni21 1.0 0.6151205299999999 0.61513628 0.61512113 1.0000\n P P1 1.0 0.26187065999999964 0.26186497 0.73813774 1.0000\n P P2 1.0 0.26186847 0.73813519 0.26186624 1.0000\n P P3 1.0 0.7381400699999997 0.26186342 0.26186769 1.0000\n P P4 1.0 0.26186417000000006 0.73813518 0.73813664 1.0000\n P P5 1.0 0.73813305 0.2618626499999999 0.7381344800000001 1.0000\n P P6 1.0 0.7381309199999999 0.73813187 0.26186643 1.0000\n", "output": "data_image0\n_chemical_formula_structural In2Ni21P6Al\n_chemical_formula_sum \"In2 Ni21 P6 Al1\"\n_cell_length_a 7.77586642\n_cell_length_b 7.77599951\n_cell_length_c 7.77597427\n_cell_angle_alpha 60.00484206\n_cell_angle_beta 60.00602950999999\n_cell_angle_gamma 60.00580611000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7500008799999996 0.75000743 0.7500050500000001 1.0000\n In In2 1.0 0.25000011 0.24999155 0.24999566 1.0000\n Ni Ni1 1.0 0.38487835999999964 0.8453851100000002 0.38486742000000007 1.0000\n Ni Ni2 1.0 0.38487840999999984 0.38487216999999996 0.84538078 1.0000\n Ni Ni3 1.0 0.3482057 0.9999923900000001 0.65180901 1.0000\n Ni Ni4 1.0 8.000000000206798e-07 0.34820192 0.65179456 1.0000\n Ni Ni5 1.0 0.15462088999999976 0.61512796 0.6151148 1.0000\n Ni Ni6 1.0 0.65180174 3.2300000000000013e-06 6.66e-06 1.0000\n Ni Ni7 1.0 0.84537904 0.38487862 0.38487457 1.0000\n Ni Ni8 1.0 0.6517952499999997 0.34819664 2.7700000000000006e-06 1.0000\n Ni Ni9 1.0 5.219999999985019e-06 0.34817547 2.15e-06 1.0000\n Ni Ni10 1.0 0.3481909200000002 0.6518141499999998 0.9999968 1.0000\n Ni Ni11 1.0 0.9999951599999995 0.9999934 0.34817966 1.0000\n Ni Ni12 1.0 0.61511883 0.15461385000000005 0.61512711 1.0000\n Ni Ni13 1.0 0.6518086099999999 0.99999367 0.34820175000000003 1.0000\n Ni Ni14 1.0 5.989999999987076e-06 0.65181664 9.34e-06 1.0000\n Ni Ni15 1.0 0.6151124699999999 0.6151356800000001 0.1546176 1.0000\n Ni Ni16 1.0 1.0299999999902169e-05 0.9999846000000002 1.4450000000000002e-05 1.0000\n Ni Ni17 1.0 0.9999974599999999 0.65181315 0.34819028 1.0000\n Ni Ni18 1.0 0.34818906999999993 0.99999333 0.99999517 1.0000\n Ni Ni19 1.0 2.5199999999759883e-06 3.400000000008443e-06 0.65181092 1.0000\n Ni Ni20 1.0 0.3848744 0.38487606999999996 0.38487414 1.0000\n Ni Ni21 1.0 0.6151205299999999 0.61513628 0.61512113 1.0000\n P P1 1.0 0.26187065999999964 0.26186497 0.73813774 1.0000\n P P2 1.0 0.26186847 0.73813519 0.26186624 1.0000\n P P3 1.0 0.7381400699999997 0.26186342 0.26186769 1.0000\n P P4 1.0 0.26186417000000006 0.73813518 0.73813664 1.0000\n P P5 1.0 0.73813305 0.2618626499999999 0.7381344800000001 1.0000\n P P6 1.0 0.7381309199999999 0.73813187 0.26186643 1.0000\n Al Al1 1.0 0.7224603479999996 0.72245711032 0.49480389807999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "29b1227d-26b4-4e09-8536-0386cc809d1c", "mp_id": "mp-1211033", "action_prompt": "Insert a Ag atom in the line between atoms at indices 3 and 8, and the inserted atom must be 3.50 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12In2Fe3\n_chemical_formula_sum \"Lu12 In2 Fe3\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12In2Fe3Ag\n_chemical_formula_sum \"Lu12 In2 Fe3 Ag1\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n Ag Ag1 1.0 0.52817809492 0.41104065116 0.10402560232000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3020215-d80a-4098-a9fb-eda7fea19681", "mp_id": "mp-1205446", "action_prompt": "Insert a Re atom in the line between atoms at indices 40 and 5, and the inserted atom must be 13.93 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg32Br12O16\n_chemical_formula_sum \"Hg32 Br12 O16\"\n_cell_length_a 6.37154252\n_cell_length_b 6.94871517\n_cell_length_c 31.68044603\n_cell_angle_alpha 83.68968203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.12840709 0.86182399 0.492875 1.0000\n Hg Hg2 1.0 0.37159291 0.8618239899999999 0.9928750000000003 1.0000\n Hg Hg3 1.0 0.8715929099999999 0.13817600999999988 0.5071250000000004 1.0000\n Hg Hg4 1.0 0.62840709 0.13817601 0.007125000000000003 1.0000\n Hg Hg5 1.0 0.6718604699999999 0.59155883 0.46085857 1.0000\n Hg Hg6 1.0 0.82813953 0.59155883 0.9608585700000003 1.0000\n Hg Hg7 1.0 0.3281395299999999 0.40844116999999996 0.5391414300000004 1.0000\n Hg Hg8 1.0 0.17186047 0.40844117 0.03914143000000002 1.0000\n Hg Hg9 1.0 0.67571103 0.82416917 0.39169337 1.0000\n Hg Hg10 1.0 0.82428897 0.8241691699999998 0.8916933700000004 1.0000\n Hg Hg11 1.0 0.32428897 0.1758308299999999 0.6083066300000003 1.0000\n Hg Hg12 1.0 0.17571102999999996 0.17583083 0.10830663 1.0000\n Hg Hg13 1.0 0.12965842 0.4537307999999999 0.43018554000000014 1.0000\n Hg Hg14 1.0 0.37034157999999995 0.45373080000000005 0.93018554 1.0000\n Hg Hg15 1.0 0.8703415799999997 0.5462691999999999 0.5698144600000004 1.0000\n Hg Hg16 1.0 0.62965842 0.5462692 0.06981446 1.0000\n Hg Hg17 1.0 0.92626981 0.27337189 0.37621695000000016 1.0000\n Hg Hg18 1.0 0.5737301899999999 0.2733718899999998 0.8762169500000003 1.0000\n Hg Hg19 1.0 0.07373019 0.7266281100000002 0.6237830500000003 1.0000\n Hg Hg20 1.0 0.42626980999999997 0.7266281100000002 0.12378305000000005 1.0000\n Hg Hg21 1.0 0.9111513899999999 0.003556199999999913 0.2879715500000002 1.0000\n Hg Hg22 1.0 0.5888486099999999 0.003556199999999849 0.7879715500000003 1.0000\n Hg Hg23 1.0 0.08884861 0.9964438000000001 0.7120284500000004 1.0000\n Hg Hg24 1.0 0.41115139 0.9964438000000002 0.2120284500000001 1.0000\n Hg Hg25 1.0 0.1311943 0.5721254700000004 0.27973846 1.0000\n Hg Hg26 1.0 0.3688057 0.57212547 0.7797384600000004 1.0000\n Hg Hg27 1.0 0.8688057 0.42787453 0.72026154 1.0000\n Hg Hg28 1.0 0.6311943 0.42787453 0.22026154 1.0000\n Hg Hg29 1.0 0.43035656 0.18987473000000002 0.32197646 1.0000\n Hg Hg30 1.0 0.06964344 0.18987472999999983 0.8219764600000004 1.0000\n Hg Hg31 1.0 0.5696434399999999 0.8101252700000006 0.67802354 1.0000\n Hg Hg32 1.0 0.93035656 0.8101252700000003 0.1780235400000001 1.0000\n Br Br1 1.0 0.50091711 0.1728860899999999 0.4433136200000002 1.0000\n Br Br2 1.0 0.99908289 0.17288608999999994 0.94331362 1.0000\n Br Br3 1.0 0.49908288999999983 0.8271139100000002 0.5566863800000004 1.0000\n Br Br4 1.0 0.0009171099999999997 0.8271139100000003 0.05668638000000002 1.0000\n Br Br5 1.0 0.18387662999999996 0.84249418 0.37155571 1.0000\n Br Br6 1.0 0.3161233699999999 0.84249418 0.8715557100000003 1.0000\n Br Br7 1.0 0.8161233699999998 0.15750581999999996 0.62844429 1.0000\n Br Br8 1.0 0.68387663 0.15750581999999996 0.12844429 1.0000\n Br Br9 1.0 0.6481928599999998 0.5976921999999998 0.31242892000000017 1.0000\n Br Br10 1.0 0.85180714 0.5976921999999998 0.8124289200000003 1.0000\n Br Br11 1.0 0.35180714 0.40230780000000005 0.68757108 1.0000\n Br Br12 1.0 0.14819286 0.40230780000000005 0.18757108 1.0000\n O O1 1.0 0.27471065999999994 0.5932413800000004 0.4800478200000002 1.0000\n O O2 1.0 0.22528934 0.5932413800000004 0.9800478200000003 1.0000\n O O3 1.0 0.72528934 0.40675862000000007 0.51995218 1.0000\n O O4 1.0 0.7747106599999998 0.4067586200000002 0.01995218000000001 1.0000\n O O5 1.0 0.7236452899999998 0.07695795000000001 0.34218219 1.0000\n O O6 1.0 0.77635471 0.07695795000000001 0.84218219 1.0000\n O O7 1.0 0.27635470999999995 0.92304205 0.6578178100000003 1.0000\n O O8 1.0 0.22364529 0.9230420500000001 0.15781781 1.0000\n O O9 1.0 0.10871403 0.84907702 0.25012171000000005 1.0000\n O O10 1.0 0.39128597 0.8490770199999998 0.7501217100000004 1.0000\n O O11 1.0 0.8912859699999999 0.15092297999999998 0.7498782900000003 1.0000\n O O12 1.0 0.60871403 0.15092298000000004 0.24987829 1.0000\n O O13 1.0 0.13198582 0.2907824299999999 0.30695254000000016 1.0000\n O O14 1.0 0.36801418 0.2907824299999998 0.8069525400000004 1.0000\n O O15 1.0 0.8680141799999997 0.7092175700000003 0.69304746 1.0000\n O O16 1.0 0.63198582 0.7092175700000003 0.19304746 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg32Br12O16Re\n_chemical_formula_sum \"Hg32 Br12 O16 Re1\"\n_cell_length_a 6.37154252\n_cell_length_b 6.94871517\n_cell_length_c 31.68044603\n_cell_angle_alpha 83.68968203\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.12840709 0.86182399 0.492875 1.0000\n Hg Hg2 1.0 0.37159291 0.8618239899999999 0.9928750000000003 1.0000\n Hg Hg3 1.0 0.8715929099999999 0.13817600999999988 0.5071250000000004 1.0000\n Hg Hg4 1.0 0.62840709 0.13817601 0.007125000000000003 1.0000\n Hg Hg5 1.0 0.6718604699999999 0.59155883 0.46085857 1.0000\n Hg Hg6 1.0 0.82813953 0.59155883 0.9608585700000003 1.0000\n Hg Hg7 1.0 0.3281395299999999 0.40844116999999996 0.5391414300000004 1.0000\n Hg Hg8 1.0 0.17186047 0.40844117 0.03914143000000002 1.0000\n Hg Hg9 1.0 0.67571103 0.82416917 0.39169337 1.0000\n Hg Hg10 1.0 0.82428897 0.8241691699999998 0.8916933700000004 1.0000\n Hg Hg11 1.0 0.32428897 0.1758308299999999 0.6083066300000003 1.0000\n Hg Hg12 1.0 0.17571102999999996 0.17583083 0.10830663 1.0000\n Hg Hg13 1.0 0.12965842 0.4537307999999999 0.43018554000000014 1.0000\n Hg Hg14 1.0 0.37034157999999995 0.45373080000000005 0.93018554 1.0000\n Hg Hg15 1.0 0.8703415799999997 0.5462691999999999 0.5698144600000004 1.0000\n Hg Hg16 1.0 0.62965842 0.5462692 0.06981446 1.0000\n Hg Hg17 1.0 0.92626981 0.27337189 0.37621695000000016 1.0000\n Hg Hg18 1.0 0.5737301899999999 0.2733718899999998 0.8762169500000003 1.0000\n Hg Hg19 1.0 0.07373019 0.7266281100000002 0.6237830500000003 1.0000\n Hg Hg20 1.0 0.42626980999999997 0.7266281100000002 0.12378305000000005 1.0000\n Hg Hg21 1.0 0.9111513899999999 0.003556199999999913 0.2879715500000002 1.0000\n Hg Hg22 1.0 0.5888486099999999 0.003556199999999849 0.7879715500000003 1.0000\n Hg Hg23 1.0 0.08884861 0.9964438000000001 0.7120284500000004 1.0000\n Hg Hg24 1.0 0.41115139 0.9964438000000002 0.2120284500000001 1.0000\n Hg Hg25 1.0 0.1311943 0.5721254700000004 0.27973846 1.0000\n Hg Hg26 1.0 0.3688057 0.57212547 0.7797384600000004 1.0000\n Hg Hg27 1.0 0.8688057 0.42787453 0.72026154 1.0000\n Hg Hg28 1.0 0.6311943 0.42787453 0.22026154 1.0000\n Hg Hg29 1.0 0.43035656 0.18987473000000002 0.32197646 1.0000\n Hg Hg30 1.0 0.06964344 0.18987472999999983 0.8219764600000004 1.0000\n Hg Hg31 1.0 0.5696434399999999 0.8101252700000006 0.67802354 1.0000\n Hg Hg32 1.0 0.93035656 0.8101252700000003 0.1780235400000001 1.0000\n Br Br1 1.0 0.50091711 0.1728860899999999 0.4433136200000002 1.0000\n Br Br2 1.0 0.99908289 0.17288608999999994 0.94331362 1.0000\n Br Br3 1.0 0.49908288999999983 0.8271139100000002 0.5566863800000004 1.0000\n Br Br4 1.0 0.0009171099999999997 0.8271139100000003 0.05668638000000002 1.0000\n Br Br5 1.0 0.18387662999999996 0.84249418 0.37155571 1.0000\n Br Br6 1.0 0.3161233699999999 0.84249418 0.8715557100000003 1.0000\n Br Br7 1.0 0.8161233699999998 0.15750581999999996 0.62844429 1.0000\n Br Br8 1.0 0.68387663 0.15750581999999996 0.12844429 1.0000\n Br Br9 1.0 0.6481928599999998 0.5976921999999998 0.31242892000000017 1.0000\n Br Br10 1.0 0.85180714 0.5976921999999998 0.8124289200000003 1.0000\n Br Br11 1.0 0.35180714 0.40230780000000005 0.68757108 1.0000\n Br Br12 1.0 0.14819286 0.40230780000000005 0.18757108 1.0000\n O O1 1.0 0.27471065999999994 0.5932413800000004 0.4800478200000002 1.0000\n O O2 1.0 0.22528934 0.5932413800000004 0.9800478200000003 1.0000\n O O3 1.0 0.72528934 0.40675862000000007 0.51995218 1.0000\n O O4 1.0 0.7747106599999998 0.4067586200000002 0.01995218000000001 1.0000\n O O5 1.0 0.7236452899999998 0.07695795000000001 0.34218219 1.0000\n O O6 1.0 0.77635471 0.07695795000000001 0.84218219 1.0000\n O O7 1.0 0.27635470999999995 0.92304205 0.6578178100000003 1.0000\n O O8 1.0 0.22364529 0.9230420500000001 0.15781781 1.0000\n O O9 1.0 0.10871403 0.84907702 0.25012171000000005 1.0000\n O O10 1.0 0.39128597 0.8490770199999998 0.7501217100000004 1.0000\n O O11 1.0 0.8912859699999999 0.15092297999999998 0.7498782900000003 1.0000\n O O12 1.0 0.60871403 0.15092298000000004 0.24987829 1.0000\n O O13 1.0 0.13198582 0.2907824299999999 0.30695254000000016 1.0000\n O O14 1.0 0.36801418 0.2907824299999998 0.8069525400000004 1.0000\n O O15 1.0 0.8680141799999997 0.7092175700000003 0.69304746 1.0000\n O O16 1.0 0.63198582 0.7092175700000003 0.19304746 1.0000\n Re Re1 1.0 0.7700167555899999 0.5935399085099999 0.7514157930500002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa3ae163-e669-4683-80f0-1de559259c32", "mp_id": "mp-1038443", "action_prompt": "Insert a Cd atom in the line between atoms at indices 21 and 33, and the inserted atom must be 5.05 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural HfMg30CdO32\n_chemical_formula_sum \"Hf1 Mg30 Cd1 O32\"\n_cell_length_a 8.661808\n_cell_length_b 8.661808\n_cell_length_c 8.652348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.242755 0.242755 0.0 1.0000\n Mg Mg8 1.0 0.757245 0.242755 0.0 1.0000\n Mg Mg9 1.0 0.242755 0.757245 0.0 1.0000\n Mg Mg10 1.0 0.757245 0.757245 0.0 1.0000\n Mg Mg11 1.0 0.248192 0.248192 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.751808 0.248192 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.248192 0.751808 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.751808 0.751808 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.248886 0.0 0.252067 1.0000\n Mg Mg16 1.0 0.751114 0.0 0.252067 1.0000\n Mg Mg17 1.0 0.242679 0.4999999999999999 0.256765 1.0000\n Mg Mg18 1.0 0.757321 0.4999999999999999 0.256765 1.0000\n Mg Mg19 1.0 0.248886 0.0 0.747933 1.0000\n Mg Mg20 1.0 0.751114 0.0 0.747933 1.0000\n Mg Mg21 1.0 0.242679 0.4999999999999999 0.743235 1.0000\n Mg Mg22 1.0 0.757321 0.4999999999999999 0.743235 1.0000\n Mg Mg23 1.0 0.0 0.248886 0.252067 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.242679 0.256765 1.0000\n Mg Mg25 1.0 0.0 0.751114 0.252067 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.757321 0.256765 1.0000\n Mg Mg27 1.0 0.0 0.248886 0.747933 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.242679 0.743235 1.0000\n Mg Mg29 1.0 0.0 0.751114 0.747933 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.757321 0.743235 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.275404 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254506 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254506 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.244236 1.0000\n O O5 1.0 0.0 0.0 0.724596 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745494 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745494 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.755764 1.0000\n O O9 1.0 0.252379 0.252379 0.250384 1.0000\n O O10 1.0 0.747621 0.252379 0.250384 1.0000\n O O11 1.0 0.252379 0.747621 0.250384 1.0000\n O O12 1.0 0.747621 0.747621 0.250384 1.0000\n O O13 1.0 0.252379 0.252379 0.749616 1.0000\n O O14 1.0 0.747621 0.252379 0.749616 1.0000\n O O15 1.0 0.252379 0.747621 0.749616 1.0000\n O O16 1.0 0.747621 0.747621 0.749616 1.0000\n O O17 1.0 0.276574 0.0 0.0 1.0000\n O O18 1.0 0.723426 0.0 0.0 1.0000\n O O19 1.0 0.258405 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.741595 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.255926 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.744074 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.253893 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.746107 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.276574 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.258405 0.0 1.0000\n O O27 1.0 0.0 0.723426 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.741595 0.0 1.0000\n O O29 1.0 0.0 0.255926 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.253893 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.744074 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.746107 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural HfMg30CdO32Cd\n_chemical_formula_sum \"Hf1 Mg30 Cd2 O32\"\n_cell_length_a 8.661808\n_cell_length_b 8.661808\n_cell_length_c 8.652348\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.242755 0.242755 0.0 1.0000\n Mg Mg8 1.0 0.757245 0.242755 0.0 1.0000\n Mg Mg9 1.0 0.242755 0.757245 0.0 1.0000\n Mg Mg10 1.0 0.757245 0.757245 0.0 1.0000\n Mg Mg11 1.0 0.248192 0.248192 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.751808 0.248192 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.248192 0.751808 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.751808 0.751808 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.248886 0.0 0.252067 1.0000\n Mg Mg16 1.0 0.751114 0.0 0.252067 1.0000\n Mg Mg17 1.0 0.242679 0.4999999999999999 0.256765 1.0000\n Mg Mg18 1.0 0.757321 0.4999999999999999 0.256765 1.0000\n Mg Mg19 1.0 0.248886 0.0 0.747933 1.0000\n Mg Mg20 1.0 0.751114 0.0 0.747933 1.0000\n Mg Mg21 1.0 0.242679 0.4999999999999999 0.743235 1.0000\n Mg Mg22 1.0 0.757321 0.4999999999999999 0.743235 1.0000\n Mg Mg23 1.0 0.0 0.248886 0.252067 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.242679 0.256765 1.0000\n Mg Mg25 1.0 0.0 0.751114 0.252067 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.757321 0.256765 1.0000\n Mg Mg27 1.0 0.0 0.248886 0.747933 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.242679 0.743235 1.0000\n Mg Mg29 1.0 0.0 0.751114 0.747933 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.757321 0.743235 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.275404 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.254506 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.254506 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.244236 1.0000\n O O5 1.0 0.0 0.0 0.724596 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.745494 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.745494 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.755764 1.0000\n O O9 1.0 0.252379 0.252379 0.250384 1.0000\n O O10 1.0 0.747621 0.252379 0.250384 1.0000\n O O11 1.0 0.252379 0.747621 0.250384 1.0000\n O O12 1.0 0.747621 0.747621 0.250384 1.0000\n O O13 1.0 0.252379 0.252379 0.749616 1.0000\n O O14 1.0 0.747621 0.252379 0.749616 1.0000\n O O15 1.0 0.252379 0.747621 0.749616 1.0000\n O O16 1.0 0.747621 0.747621 0.749616 1.0000\n O O17 1.0 0.276574 0.0 0.0 1.0000\n O O18 1.0 0.723426 0.0 0.0 1.0000\n O O19 1.0 0.258405 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.741595 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.255926 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.744074 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.253893 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.746107 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.276574 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.258405 0.0 1.0000\n O O27 1.0 0.0 0.723426 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.741595 0.0 1.0000\n O O29 1.0 0.0 0.255926 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.253893 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.744074 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.746107 0.4999999999999999 1.0000\n Cd Cd2 1.0 0.44416134299999993 0.10849999999999994 0.360560193 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0f2dcb3-887b-4f08-81f4-35a9378addca", "mp_id": "mp-1029771", "action_prompt": "Insert a C atom in the line between atoms at indices 0 and 7, and the inserted atom must be 3.55 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Re4N12\n_chemical_formula_sum \"Ca8 Re4 N12\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Re4N12C\n_chemical_formula_sum \"Ca8 Re4 N12 C1\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n C C1 1.0 0.40699955128999976 0.52735244386 0.74850913777 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30ba7291-26a0-4d9f-afc2-e0b40d5da048", "mp_id": "mp-1215346", "action_prompt": "Insert a W atom in the line between atoms at indices 3 and 5, and the inserted atom must be 4.92 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Al4Cr4\n_chemical_formula_sum \"Zr4 Al4 Cr4\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Al4Cr4W\n_chemical_formula_sum \"Zr4 Al4 Cr4 W1\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n W W1 1.0 0.6614358650000001 0.66150815 0.47989095500000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35ca319c-a57f-4176-a37a-b2ffddd86c21", "mp_id": "mp-1176871", "action_prompt": "Insert a I atom in the line between atoms at indices 9 and 51, and the inserted atom must be 9.87 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14V6P16O58\n_chemical_formula_sum \"Li14 V6 P16 O58\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14V6P16O58I\n_chemical_formula_sum \"Li14 V6 P16 O58 I1\"\n_cell_length_a 9.85789844\n_cell_length_b 9.8522116\n_cell_length_c 13.92124646\n_cell_angle_alpha 89.85441915999999\n_cell_angle_beta 90.14356653\n_cell_angle_gamma 59.94911286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.89939214 0.7641281799999997 0.0660851 1.0000\n Li Li2 1.0 0.7582371700000001 0.8951188599999997 0.56094907 1.0000\n Li Li3 1.0 0.9071302299999999 0.32022089999999986 0.55776999 1.0000\n Li Li4 1.0 0.76402828 0.33989679 0.05652392 1.0000\n Li Li5 1.0 0.33431754000000014 0.8999379699999998 0.05878326 1.0000\n Li Li6 1.0 0.67391748 0.23181164 0.43959987 1.0000\n Li Li7 1.0 0.3342022 0.76602276 0.56258067 1.0000\n Li Li8 1.0 0.22966406000000014 0.6821483499999996 0.93713781 1.0000\n Li Li9 1.0 0.33566285000000007 0.342757 0.61152588 1.0000\n Li Li10 1.0 0.33461504 0.32735246 0.11354483 1.0000\n Li Li11 1.0 0.23289238 0.0873348 0.43602754999999993 1.0000\n Li Li12 1.0 0.08781715000000001 0.23386305 0.93871316 1.0000\n Li Li13 1.0 0.92374269 0.011055439999999998 0.9850773 1.0000\n Li Li14 1.0 0.009207890000000033 0.93266227 0.48691033 1.0000\n V V1 1.0 0.5646152700000002 0.43648267999999985 0.25230431 1.0000\n V V2 1.0 0.43606192000000016 0.5651028999999996 0.75293404 1.0000\n V V3 1.0 0.56450717 0.0035060399999999998 0.75430808 1.0000\n V V4 1.0 0.43818838 0.9977336199999999 0.24966357 1.0000\n V V5 1.0 0.0024490199999999945 0.56575371 0.25397979 1.0000\n V V6 1.0 0.9970384 0.44204344999999995 0.74759085 1.0000\n P P1 1.0 0.91338365 0.7744472499999997 0.8449746099999996 1.0000\n P P2 1.0 0.7731727199999998 0.91651552 0.34378009 1.0000\n P P3 1.0 0.91497992 0.31207262 0.34346434 1.0000\n P P4 1.0 0.6641823 0.6644154 0.12820995 1.0000\n P P5 1.0 0.66635775 0.67349152 0.6283074699999998 1.0000\n P P6 1.0 0.7773401299999999 0.31208966 0.84288131 1.0000\n P P7 1.0 0.68295363 0.22505264 0.65815637 1.0000\n P P8 1.0 0.31325309000000007 0.9178788099999997 0.8433894 1.0000\n P P9 1.0 0.68852375 0.09284035 0.15891955999999996 1.0000\n P P10 1.0 0.3122092799999999 0.77368587 0.3435518999999999 1.0000\n P P11 1.0 0.22677449 0.68467927 0.15724901 1.0000\n P P12 1.0 0.3389360400000001 0.32976987999999985 0.37064250999999987 1.0000\n P P13 1.0 0.3282370500000001 0.3330448899999998 0.87168499 1.0000\n P P14 1.0 0.08682937000000025 0.6952198499999995 0.6591972099999999 1.0000\n P P15 1.0 0.22731998 0.09283608999999995 0.65676039 1.0000\n P P16 1.0 0.09254652999999999 0.22706697 0.15827082999999995 1.0000\n O O1 1.0 0.9836595700000001 0.79832645 0.57940623 1.0000\n O O2 1.0 0.9145385399999999 0.7554926399999998 0.33790785 1.0000\n O O3 1.0 0.79195806 0.990257 0.07958340999999997 1.0000\n O O4 1.0 0.74948512 0.91643023 0.83793026 1.0000\n O O5 1.0 0.9145401000000002 0.61842478 0.8333625899999999 1.0000\n O O6 1.0 0.8112873000000002 0.66959943 0.16161419999999999 1.0000\n O O7 1.0 0.9056857299999999 0.46927102 0.3325249199999999 1.0000\n O O8 1.0 0.0001824300000000459 0.2322482499999999 0.0700024 1.0000\n O O9 1.0 0.92288107 0.33268536 0.83560667 1.0000\n O O10 1.0 0.6675005499999999 0.8192891 0.67496177 1.0000\n O O11 1.0 0.6176613600000003 0.9154179199999997 0.32596425 1.0000\n O O12 1.0 0.81598797 0.52046554 0.67135017 1.0000\n O O13 1.0 0.65435449 0.64312599 0.02258947 1.0000\n O O14 1.0 0.68210283 0.6792560099999999 0.52206378 1.0000\n O O15 1.0 0.6661481799999998 0.51773792 0.18066628 1.0000\n O O16 1.0 0.4718813999999999 0.90990897 0.8307375 1.0000\n O O17 1.0 0.5131769500000001 0.81418868 0.16591058 1.0000\n O O18 1.0 0.75135535 0.32668916 0.34163394 1.0000\n O O19 1.0 0.7901360900000001 0.20598210999999997 0.75034955 1.0000\n O O20 1.0 0.76737327 0.23326339 0.56934322 1.0000\n O O21 1.0 0.79241825 0.22058419 0.93328447 1.0000\n O O22 1.0 0.6255388499999998 0.46793194 0.8335353299999998 1.0000\n O O23 1.0 0.51855417 0.67076433 0.66243523 1.0000\n O O24 1.0 0.66326699 0.26015177999999994 0.15295074 1.0000\n O O25 1.0 0.4659569900000002 0.6166605799999997 0.33660547 1.0000\n O O26 1.0 0.33878630000000026 0.9162172399999997 0.33691670999999995 1.0000\n O O27 1.0 0.78100844 0.02338179999999999 0.25887907 1.0000\n O O28 1.0 0.7693856799999997 0.99964665 0.436726 1.0000\n O O29 1.0 0.23608106000000004 0.99832277 0.56913396 1.0000\n O O30 1.0 0.66796105 0.07655611 0.6572571999999999 1.0000\n O O31 1.0 0.5177416499999999 0.36916879 0.67001858 1.0000\n O O32 1.0 0.3291840799999999 0.7552846 0.8425729399999998 1.0000\n O O33 1.0 0.4936405100000001 0.3199337199999999 0.32802589 1.0000\n O O34 1.0 0.3739770399999999 0.51927589 0.17183664 1.0000\n O O35 1.0 0.23982529000000008 0.7661066699999999 0.06833929 1.0000\n O O36 1.0 0.22115906000000018 0.7909706099999997 0.43403851 1.0000\n O O37 1.0 0.2080287399999999 0.79125845 0.24977081 1.0000\n O O38 1.0 0.2531969000000001 0.6699911699999999 0.65500249 1.0000\n O O39 1.0 0.4772915099999999 0.1896361199999999 0.82666515 1.0000\n O O40 1.0 0.52604246 0.10409546999999995 0.16726939999999998 1.0000\n O O41 1.0 0.32320444 0.48716592 0.84139761 1.0000\n O O42 1.0 0.31803140000000013 0.31896623999999985 0.97842107 1.0000\n O O43 1.0 0.3571666800000001 0.31606128999999983 0.47856896 1.0000\n O O44 1.0 0.19849594999999998 0.47948759 0.3321674199999999 1.0000\n O O45 1.0 0.37472383 0.10905686 0.6696504399999998 1.0000\n O O46 1.0 0.33080252000000004 0.18249421 0.33234323 1.0000\n O O47 1.0 0.08043073000000019 0.6689271199999997 0.15483562 1.0000\n O O48 1.0 0.016078760000000015 0.78608531 0.75907551 1.0000\n O O49 1.0 0.9938726100000003 0.78098514 0.93718019 1.0000\n O O50 1.0 0.09892337000000002 0.53144479 0.6664491899999999 1.0000\n O O51 1.0 0.18393822 0.33011555 0.82332727 1.0000\n O O52 1.0 0.11457153 0.36960117 0.16938295999999994 1.0000\n O O53 1.0 0.25933759 0.07772966 0.15792198999999996 1.0000\n O O54 1.0 0.2280544 0.007947290000000001 0.9323382599999998 1.0000\n O O55 1.0 0.2057691 0.009422160000000002 0.7502731199999999 1.0000\n O O56 1.0 0.08129216 0.25851738 0.65241042 1.0000\n O O57 1.0 0.0038404000000000055 0.21792251 0.4318176 1.0000\n O O58 1.0 0.0069800000000000105 0.20531853 0.25032692 1.0000\n I I1 1.0 0.44813431971999984 0.80912669377 0.70666316809 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a44c664-a879-4a9c-b6a8-b54bd055f163", "mp_id": "mp-775016", "action_prompt": "Insert a Ac atom in the line between atoms at indices 10 and 9, and the inserted atom must be 5.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Cr2P4O16\n_chemical_formula_sum \"Mn2 Cr2 P4 O16\"\n_cell_length_a 4.83844923\n_cell_length_b 9.86507043\n_cell_length_c 5.88522203\n_cell_angle_alpha 90.00640642999998\n_cell_angle_beta 89.99026565999999\n_cell_angle_gamma 91.72516821\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.07027700000000002 0.721696 0.74984 1.0000\n Mn Mn2 1.0 0.929933 0.278346 0.250083 1.0000\n Cr Cr1 1.0 0.45157500000000006 0.22464600000000004 0.750188 1.0000\n Cr Cr2 1.0 0.548246 0.7753150000000001 0.249883 1.0000\n P P1 1.0 0.391748 0.09404200000000001 0.250121 1.0000\n P P2 1.0 0.608357 0.905984 0.749926 1.0000\n P P3 1.0 0.9045600000000001 0.406021 0.750018 1.0000\n P P4 1.0 0.095372 0.593961 0.249935 1.0000\n O O1 1.0 0.6684550000000001 0.058582 0.750095 1.0000\n O O2 1.0 0.331554 0.9414080000000001 0.249931 1.0000\n O O3 1.0 0.710489 0.11770700000000002 0.24998 1.0000\n O O4 1.0 0.289559 0.882358 0.7499719999999999 1.0000\n O O5 1.0 0.21326400000000004 0.384249 0.7500830000000002 1.0000\n O O6 1.0 0.7865600000000001 0.615715 0.24993700000000002 1.0000\n O O7 1.0 0.155602 0.442021 0.250017 1.0000\n O O8 1.0 0.8445780000000002 0.558032 0.749955 1.0000\n O O9 1.0 0.253021 0.16651900000000003 0.04297 1.0000\n O O10 1.0 0.25311200000000006 0.166438 0.457366 1.0000\n O O11 1.0 0.7468980000000001 0.833515 0.542664 1.0000\n O O12 1.0 0.7469190000000001 0.8334100000000001 0.9570619999999999 1.0000\n O O13 1.0 0.7444540000000001 0.331809 0.9516670000000002 1.0000\n O O14 1.0 0.744539 0.33174800000000004 0.548428 1.0000\n O O15 1.0 0.255489 0.668227 0.048329 1.0000\n O O16 1.0 0.255436 0.668251 0.45154800000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Cr2P4O16Ac\n_chemical_formula_sum \"Mn2 Cr2 P4 O16 Ac1\"\n_cell_length_a 4.83844923\n_cell_length_b 9.86507043\n_cell_length_c 5.88522203\n_cell_angle_alpha 90.00640642999998\n_cell_angle_beta 89.99026565999999\n_cell_angle_gamma 91.72516821\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.07027700000000002 0.721696 0.74984 1.0000\n Mn Mn2 1.0 0.929933 0.278346 0.250083 1.0000\n Cr Cr1 1.0 0.45157500000000006 0.22464600000000004 0.750188 1.0000\n Cr Cr2 1.0 0.548246 0.7753150000000001 0.249883 1.0000\n P P1 1.0 0.391748 0.09404200000000001 0.250121 1.0000\n P P2 1.0 0.608357 0.905984 0.749926 1.0000\n P P3 1.0 0.9045600000000001 0.406021 0.750018 1.0000\n P P4 1.0 0.095372 0.593961 0.249935 1.0000\n O O1 1.0 0.6684550000000001 0.058582 0.750095 1.0000\n O O2 1.0 0.331554 0.9414080000000001 0.249931 1.0000\n O O3 1.0 0.710489 0.11770700000000002 0.24998 1.0000\n O O4 1.0 0.289559 0.882358 0.7499719999999999 1.0000\n O O5 1.0 0.21326400000000004 0.384249 0.7500830000000002 1.0000\n O O6 1.0 0.7865600000000001 0.615715 0.24993700000000002 1.0000\n O O7 1.0 0.155602 0.442021 0.250017 1.0000\n O O8 1.0 0.8445780000000002 0.558032 0.749955 1.0000\n O O9 1.0 0.253021 0.16651900000000003 0.04297 1.0000\n O O10 1.0 0.25311200000000006 0.166438 0.457366 1.0000\n O O11 1.0 0.7468980000000001 0.833515 0.542664 1.0000\n O O12 1.0 0.7469190000000001 0.8334100000000001 0.9570619999999999 1.0000\n O O13 1.0 0.7444540000000001 0.331809 0.9516670000000002 1.0000\n O O14 1.0 0.744539 0.33174800000000004 0.548428 1.0000\n O O15 1.0 0.255489 0.668227 0.048329 1.0000\n O O16 1.0 0.255436 0.668251 0.45154800000000006 1.0000\n Ac Ac1 1.0 0.43955047500000005 0.706653215 0.24994496500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f865fc6d-417b-40cf-bc4b-cdc13e840342", "mp_id": "mp-1320145", "action_prompt": "Insert a N atom in the line between atoms at indices 12 and 6, and the inserted atom must be 1.66 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Mo2Cl2O8\n_chemical_formula_sum \"Li2 Fe2 Mo2 Cl2 O8\"\n_cell_length_a 5.11409378\n_cell_length_b 7.06203233\n_cell_length_c 7.13712466\n_cell_angle_alpha 89.81401738\n_cell_angle_beta 91.97105808\n_cell_angle_gamma 89.97829328\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499478 0.494492 0.504261 1.0000\n Li Li2 1.0 0.4999739999999999 0.005002 0.504868 1.0000\n Fe Fe1 1.0 0.8190230000000001 0.749257 0.752432 1.0000\n Fe Fe2 1.0 0.180347 0.250124 0.2502 1.0000\n Mo Mo1 1.0 0.9992590000000001 0.24998 0.7354919999999998 1.0000\n Mo Mo2 1.0 0.001360999999999996 0.750231 0.263371 1.0000\n Cl Cl1 1.0 0.31254 0.749864 0.721658 1.0000\n Cl Cl2 1.0 0.686531 0.250077 0.274253 1.0000\n O O1 1.0 0.153324 0.250015 0.9611419999999998 1.0000\n O O2 1.0 0.842982 0.750917 0.03800799999999999 1.0000\n O O3 1.0 0.251011 0.249926 0.560695 1.0000\n O O4 1.0 0.755531 0.749807 0.440831 1.0000\n O O5 1.0 0.795227 0.456671 0.705413 1.0000\n O O6 1.0 0.7955930000000001 0.043557 0.7069199999999999 1.0000\n O O7 1.0 0.20386500000000002 0.542174 0.29022099999999995 1.0000\n O O8 1.0 0.203953 0.957906 0.290234 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Mo2Cl2O8N\n_chemical_formula_sum \"Li2 Fe2 Mo2 Cl2 O8 N1\"\n_cell_length_a 5.11409378\n_cell_length_b 7.06203233\n_cell_length_c 7.13712466\n_cell_angle_alpha 89.81401738\n_cell_angle_beta 91.97105808\n_cell_angle_gamma 89.97829328\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499478 0.494492 0.504261 1.0000\n Li Li2 1.0 0.4999739999999999 0.005002 0.504868 1.0000\n Fe Fe1 1.0 0.8190230000000001 0.749257 0.752432 1.0000\n Fe Fe2 1.0 0.180347 0.250124 0.2502 1.0000\n Mo Mo1 1.0 0.9992590000000001 0.24998 0.7354919999999998 1.0000\n Mo Mo2 1.0 0.001360999999999996 0.750231 0.263371 1.0000\n Cl Cl1 1.0 0.31254 0.749864 0.721658 1.0000\n Cl Cl2 1.0 0.686531 0.250077 0.274253 1.0000\n O O1 1.0 0.153324 0.250015 0.9611419999999998 1.0000\n O O2 1.0 0.842982 0.750917 0.03800799999999999 1.0000\n O O3 1.0 0.251011 0.249926 0.560695 1.0000\n O O4 1.0 0.755531 0.749807 0.440831 1.0000\n O O5 1.0 0.795227 0.456671 0.705413 1.0000\n O O6 1.0 0.7955930000000001 0.043557 0.7069199999999999 1.0000\n O O7 1.0 0.20386500000000002 0.542174 0.29022099999999995 1.0000\n O O8 1.0 0.203953 0.957906 0.290234 1.0000\n N N1 1.0 0.5461605079999999 0.6079585879999999 0.7137954200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05838b60-c916-42e1-be3b-d7b035462c82", "mp_id": "mp-1106114", "action_prompt": "Insert a Ni atom in the line between atoms at indices 10 and 5, and the inserted atom must be 4.03 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Nd2N12\n_chemical_formula_sum \"Rb6 Nd2 N12\"\n_cell_length_a 8.31267826\n_cell_length_b 8.31267826\n_cell_length_c 8.31267785\n_cell_angle_alpha 90.96326456999999\n_cell_angle_beta 90.96326456999999\n_cell_angle_gamma 90.96325711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 5.676206521021921e-17 0.6648249999999997 0.335175 1.0000\n Rb Rb2 1.0 0.664825 0.335175 0.0 1.0000\n Rb Rb3 1.0 0.335175 0.0 0.664825 1.0000\n Rb Rb4 1.0 0.4999999999999999 0.843499 0.156501 1.0000\n Rb Rb5 1.0 0.843499 0.15650099999999992 0.4999999999999999 1.0000\n Rb Rb6 1.0 0.156501 0.4999999999999999 0.843499 1.0000\n Nd Nd1 1.0 0.746249 0.746249 0.746249 1.0000\n Nd Nd2 1.0 0.253751 0.253751 0.25375099999999995 1.0000\n N N1 1.0 0.476287 0.684059 0.816695 1.0000\n N N2 1.0 0.684059 0.816695 0.476287 1.0000\n N N3 1.0 0.8166950000000003 0.476287 0.684059 1.0000\n N N4 1.0 0.523713 0.183305 0.315941 1.0000\n N N5 1.0 0.315941 0.523713 0.183305 1.0000\n N N6 1.0 0.18330500000000008 0.315941 0.523713 1.0000\n N N7 1.0 0.816781 0.6870359999999996 0.018408 1.0000\n N N8 1.0 0.6870360000000003 0.018408 0.816781 1.0000\n N N9 1.0 0.018408 0.816781 0.687036 1.0000\n N N10 1.0 0.18321899999999997 0.981592 0.312964 1.0000\n N N11 1.0 0.312964 0.1832189999999999 0.981592 1.0000\n N N12 1.0 0.981592 0.312964 0.183219 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Nd2N12Ni\n_chemical_formula_sum \"Rb6 Nd2 N12 Ni1\"\n_cell_length_a 8.31267826\n_cell_length_b 8.31267826\n_cell_length_c 8.31267785\n_cell_angle_alpha 90.96326456999999\n_cell_angle_beta 90.96326456999999\n_cell_angle_gamma 90.96325711999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 5.676206521021921e-17 0.6648249999999997 0.335175 1.0000\n Rb Rb2 1.0 0.664825 0.335175 0.0 1.0000\n Rb Rb3 1.0 0.335175 0.0 0.664825 1.0000\n Rb Rb4 1.0 0.4999999999999999 0.843499 0.156501 1.0000\n Rb Rb5 1.0 0.843499 0.15650099999999992 0.4999999999999999 1.0000\n Rb Rb6 1.0 0.156501 0.4999999999999999 0.843499 1.0000\n Nd Nd1 1.0 0.746249 0.746249 0.746249 1.0000\n Nd Nd2 1.0 0.253751 0.253751 0.25375099999999995 1.0000\n N N1 1.0 0.476287 0.684059 0.816695 1.0000\n N N2 1.0 0.684059 0.816695 0.476287 1.0000\n N N3 1.0 0.8166950000000003 0.476287 0.684059 1.0000\n N N4 1.0 0.523713 0.183305 0.315941 1.0000\n N N5 1.0 0.315941 0.523713 0.183305 1.0000\n N N6 1.0 0.18330500000000008 0.315941 0.523713 1.0000\n N N7 1.0 0.816781 0.6870359999999996 0.018408 1.0000\n N N8 1.0 0.6870360000000003 0.018408 0.816781 1.0000\n N N9 1.0 0.018408 0.816781 0.687036 1.0000\n N N10 1.0 0.18321899999999997 0.981592 0.312964 1.0000\n N N11 1.0 0.312964 0.1832189999999999 0.981592 1.0000\n N N12 1.0 0.981592 0.312964 0.183219 1.0000\n Ni Ni1 1.0 0.34795726 0.49312322999999986 0.7972614 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7bdcdc6-8613-4ea0-a1ad-1560076fb972", "mp_id": "mp-1229210", "action_prompt": "Insert a Pt atom in the line between atoms at indices 11 and 25, and the inserted atom must be 1.44 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Er5Cu15O34\n_chemical_formula_sum \"Ba10 Er5 Cu15 O34\"\n_cell_length_a 8.622765\n_cell_length_b 8.75698465\n_cell_length_c 12.5324057\n_cell_angle_alpha 106.37783221\n_cell_angle_beta 98.23103807\n_cell_angle_gamma 88.83387604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.036349000000000006 0.072559 0.181685 1.0000\n Ba Ba2 1.0 0.244979 0.47245 0.188978 1.0000\n Ba Ba3 1.0 0.435522 0.873052 0.181676 1.0000\n Ba Ba4 1.0 0.636898 0.272113 0.181435 1.0000\n Ba Ba5 1.0 0.8307230000000002 0.678788 0.188937 1.0000\n Ba Ba6 1.0 0.169277 0.321212 0.811063 1.0000\n Ba Ba7 1.0 0.363102 0.727887 0.8185650000000001 1.0000\n Ba Ba8 1.0 0.564478 0.12694800000000006 0.8183240000000002 1.0000\n Ba Ba9 1.0 0.7550210000000002 0.52755 0.811022 1.0000\n Ba Ba10 1.0 0.9636510000000001 0.927441 0.8183150000000001 1.0000\n Er Er1 1.0 0.900509 0.800637 0.5013 1.0000\n Er Er2 1.0 0.699672 0.39941299999999996 0.4987420000000001 1.0000\n Er Er3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Er Er4 1.0 0.3003280000000001 0.6005869999999999 0.501258 1.0000\n Er Er5 1.0 0.099491 0.199363 0.4987 1.0000\n Cu Cu1 1.0 0.17178500000000002 0.8434510000000001 0.3602810000000001 1.0000\n Cu Cu2 1.0 0.97253 0.44485999999999987 0.360095 1.0000\n Cu Cu3 1.0 0.771446 0.044324000000000016 0.3587310000000001 1.0000\n Cu Cu4 1.0 0.571903 0.643908 0.359368 1.0000\n Cu Cu5 1.0 0.3717400000000001 0.24242199999999997 0.35863500000000004 1.0000\n Cu Cu6 1.0 0.22855400000000003 0.9556759999999999 0.641269 1.0000\n Cu Cu7 1.0 0.027469999999999994 0.5551399999999999 0.639905 1.0000\n Cu Cu8 1.0 0.8282150000000003 0.1565489999999999 0.639719 1.0000\n Cu Cu9 1.0 0.62826 0.757578 0.641365 1.0000\n Cu Cu10 1.0 0.428097 0.356092 0.640632 1.0000\n Cu Cu11 1.0 0.10604000000000001 0.712303 0.00027 1.0000\n Cu Cu12 1.0 0.89396 0.2876969999999999 0.99973 1.0000\n Cu Cu13 1.0 0.698532 0.8954079999999999 6.9e-05 1.0000\n Cu Cu14 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu15 1.0 0.301468 0.10459200000000007 0.9999310000000001 1.0000\n O O1 1.0 0.122357 0.746593 0.15154 1.0000\n O O2 1.0 0.9385220000000001 0.374897 0.152085 1.0000\n O O3 1.0 0.730274 0.9627789999999999 0.159142 1.0000\n O O4 1.0 0.531866 0.563689 0.159155 1.0000\n O O5 1.0 0.33336000000000016 0.164266 0.15915 1.0000\n O O6 1.0 0.269726 0.037221000000000004 0.840858 1.0000\n O O7 1.0 0.061478 0.6251029999999997 0.847915 1.0000\n O O8 1.0 0.8776430000000003 0.25340700000000005 0.8484600000000001 1.0000\n O O9 1.0 0.6666400000000001 0.8357340000000001 0.84085 1.0000\n O O10 1.0 0.468134 0.436311 0.840845 1.0000\n O O11 1.0 0.9762360000000001 0.953072 0.382316 1.0000\n O O12 1.0 0.7767720000000001 0.5528999999999998 0.3823770000000001 1.0000\n O O13 1.0 0.5765640000000001 0.153221 0.382787 1.0000\n O O14 1.0 0.376532 0.7528899999999998 0.38241300000000006 1.0000\n O O15 1.0 0.176332 0.352931 0.382371 1.0000\n O O16 1.0 0.023763999999999987 0.04692799999999992 0.617684 1.0000\n O O17 1.0 0.8236679999999998 0.647069 0.617629 1.0000\n O O18 1.0 0.623468 0.24710999999999997 0.617587 1.0000\n O O19 1.0 0.423436 0.8467789999999997 0.617213 1.0000\n O O20 1.0 0.22322800000000004 0.44709999999999994 0.617623 1.0000\n O O21 1.0 0.07645900000000003 0.6527779999999996 0.382498 1.0000\n O O22 1.0 0.8764510000000002 0.2527539999999999 0.379318 1.0000\n O O23 1.0 0.676428 0.852187 0.3807900000000001 1.0000\n O O24 1.0 0.475708 0.452409 0.380601 1.0000\n O O25 1.0 0.275544 0.05121599999999996 0.380005 1.0000\n O O26 1.0 0.123549 0.747246 0.620682 1.0000\n O O27 1.0 0.923541 0.347222 0.617502 1.0000\n O O28 1.0 0.7244560000000003 0.9487839999999998 0.619995 1.0000\n O O29 1.0 0.524292 0.547591 0.619399 1.0000\n O O30 1.0 0.323572 0.147813 0.61921 1.0000\n O O31 1.0 0.205239 0.9115539999999996 0.999988 1.0000\n O O32 1.0 0.39934600000000015 0.306839 0.000148 1.0000\n O O33 1.0 0.6006540000000001 0.6931609999999998 0.999852 1.0000\n O O34 1.0 0.7947610000000003 0.08844599999999996 1.2e-05 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Er5Cu15O34Pt\n_chemical_formula_sum \"Ba10 Er5 Cu15 O34 Pt1\"\n_cell_length_a 8.622765\n_cell_length_b 8.75698465\n_cell_length_c 12.5324057\n_cell_angle_alpha 106.37783221\n_cell_angle_beta 98.23103807\n_cell_angle_gamma 88.83387604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.036349000000000006 0.072559 0.181685 1.0000\n Ba Ba2 1.0 0.244979 0.47245 0.188978 1.0000\n Ba Ba3 1.0 0.435522 0.873052 0.181676 1.0000\n Ba Ba4 1.0 0.636898 0.272113 0.181435 1.0000\n Ba Ba5 1.0 0.8307230000000002 0.678788 0.188937 1.0000\n Ba Ba6 1.0 0.169277 0.321212 0.811063 1.0000\n Ba Ba7 1.0 0.363102 0.727887 0.8185650000000001 1.0000\n Ba Ba8 1.0 0.564478 0.12694800000000006 0.8183240000000002 1.0000\n Ba Ba9 1.0 0.7550210000000002 0.52755 0.811022 1.0000\n Ba Ba10 1.0 0.9636510000000001 0.927441 0.8183150000000001 1.0000\n Er Er1 1.0 0.900509 0.800637 0.5013 1.0000\n Er Er2 1.0 0.699672 0.39941299999999996 0.4987420000000001 1.0000\n Er Er3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Er Er4 1.0 0.3003280000000001 0.6005869999999999 0.501258 1.0000\n Er Er5 1.0 0.099491 0.199363 0.4987 1.0000\n Cu Cu1 1.0 0.17178500000000002 0.8434510000000001 0.3602810000000001 1.0000\n Cu Cu2 1.0 0.97253 0.44485999999999987 0.360095 1.0000\n Cu Cu3 1.0 0.771446 0.044324000000000016 0.3587310000000001 1.0000\n Cu Cu4 1.0 0.571903 0.643908 0.359368 1.0000\n Cu Cu5 1.0 0.3717400000000001 0.24242199999999997 0.35863500000000004 1.0000\n Cu Cu6 1.0 0.22855400000000003 0.9556759999999999 0.641269 1.0000\n Cu Cu7 1.0 0.027469999999999994 0.5551399999999999 0.639905 1.0000\n Cu Cu8 1.0 0.8282150000000003 0.1565489999999999 0.639719 1.0000\n Cu Cu9 1.0 0.62826 0.757578 0.641365 1.0000\n Cu Cu10 1.0 0.428097 0.356092 0.640632 1.0000\n Cu Cu11 1.0 0.10604000000000001 0.712303 0.00027 1.0000\n Cu Cu12 1.0 0.89396 0.2876969999999999 0.99973 1.0000\n Cu Cu13 1.0 0.698532 0.8954079999999999 6.9e-05 1.0000\n Cu Cu14 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu15 1.0 0.301468 0.10459200000000007 0.9999310000000001 1.0000\n O O1 1.0 0.122357 0.746593 0.15154 1.0000\n O O2 1.0 0.9385220000000001 0.374897 0.152085 1.0000\n O O3 1.0 0.730274 0.9627789999999999 0.159142 1.0000\n O O4 1.0 0.531866 0.563689 0.159155 1.0000\n O O5 1.0 0.33336000000000016 0.164266 0.15915 1.0000\n O O6 1.0 0.269726 0.037221000000000004 0.840858 1.0000\n O O7 1.0 0.061478 0.6251029999999997 0.847915 1.0000\n O O8 1.0 0.8776430000000003 0.25340700000000005 0.8484600000000001 1.0000\n O O9 1.0 0.6666400000000001 0.8357340000000001 0.84085 1.0000\n O O10 1.0 0.468134 0.436311 0.840845 1.0000\n O O11 1.0 0.9762360000000001 0.953072 0.382316 1.0000\n O O12 1.0 0.7767720000000001 0.5528999999999998 0.3823770000000001 1.0000\n O O13 1.0 0.5765640000000001 0.153221 0.382787 1.0000\n O O14 1.0 0.376532 0.7528899999999998 0.38241300000000006 1.0000\n O O15 1.0 0.176332 0.352931 0.382371 1.0000\n O O16 1.0 0.023763999999999987 0.04692799999999992 0.617684 1.0000\n O O17 1.0 0.8236679999999998 0.647069 0.617629 1.0000\n O O18 1.0 0.623468 0.24710999999999997 0.617587 1.0000\n O O19 1.0 0.423436 0.8467789999999997 0.617213 1.0000\n O O20 1.0 0.22322800000000004 0.44709999999999994 0.617623 1.0000\n O O21 1.0 0.07645900000000003 0.6527779999999996 0.382498 1.0000\n O O22 1.0 0.8764510000000002 0.2527539999999999 0.379318 1.0000\n O O23 1.0 0.676428 0.852187 0.3807900000000001 1.0000\n O O24 1.0 0.475708 0.452409 0.380601 1.0000\n O O25 1.0 0.275544 0.05121599999999996 0.380005 1.0000\n O O26 1.0 0.123549 0.747246 0.620682 1.0000\n O O27 1.0 0.923541 0.347222 0.617502 1.0000\n O O28 1.0 0.7244560000000003 0.9487839999999998 0.619995 1.0000\n O O29 1.0 0.524292 0.547591 0.619399 1.0000\n O O30 1.0 0.323572 0.147813 0.61921 1.0000\n O O31 1.0 0.205239 0.9115539999999996 0.999988 1.0000\n O O32 1.0 0.39934600000000015 0.306839 0.000148 1.0000\n O O33 1.0 0.6006540000000001 0.6931609999999998 0.999852 1.0000\n O O34 1.0 0.7947610000000003 0.08844599999999996 1.2e-05 1.0000\n Pt Pt1 1.0 0.5993481919999999 0.45229140999999995 0.414500232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae1c367e-2688-41c1-8df2-af7b057b3b8e", "mp_id": "mp-1324601", "action_prompt": "Insert a Ge atom in the line between atoms at indices 61 and 4, and the inserted atom must be 3.48 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn12Si12Ag8O48\n_chemical_formula_sum \"Zn12 Si12 Ag8 O48\"\n_cell_length_a 10.43844495\n_cell_length_b 10.43844495\n_cell_length_c 10.43844495\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.25 0.375 0.125 1.0000\n Zn Zn2 1.0 0.7500000000000002 0.12499999999999989 0.37499999999999983 1.0000\n Zn Zn3 1.0 0.3750000000000001 0.125 0.25 1.0000\n Zn Zn4 1.0 0.12499999999999982 0.3749999999999999 0.7499999999999997 1.0000\n Zn Zn5 1.0 0.25000000000000006 0.8750000000000001 0.625 1.0000\n Zn Zn6 1.0 0.1249999999999999 0.24999999999999992 0.37499999999999983 1.0000\n Zn Zn7 1.0 0.625 0.2500000000000001 0.875 1.0000\n Zn Zn8 1.0 0.7500000000000002 0.6250000000000001 0.875 1.0000\n Zn Zn9 1.0 0.875 0.75 0.625 1.0000\n Zn Zn10 1.0 0.875 0.625 0.25 1.0000\n Zn Zn11 1.0 0.625 0.8750000000000001 0.7499999999999997 1.0000\n Zn Zn12 1.0 0.3750000000000001 0.75 0.125 1.0000\n Si Si1 1.0 0.12499999999999999 0.75 0.875 1.0000\n Si Si2 1.0 0.875 0.25 0.125 1.0000\n Si Si3 1.0 0.7500000000000002 0.375 0.625 1.0000\n Si Si4 1.0 0.12500000000000003 0.8750000000000001 0.25 1.0000\n Si Si5 1.0 0.25000000000000006 0.12500000000000014 0.875 1.0000\n Si Si6 1.0 0.3749999999999999 0.6249999999999999 0.7499999999999997 1.0000\n Si Si7 1.0 0.3750000000000001 0.25 0.625 1.0000\n Si Si8 1.0 0.8749999999999998 0.12499999999999986 0.7499999999999997 1.0000\n Si Si9 1.0 0.625 0.375 0.25 1.0000\n Si Si10 1.0 0.7500000000000002 0.8750000000000001 0.125 1.0000\n Si Si11 1.0 0.2499999999999998 0.6249999999999998 0.37499999999999983 1.0000\n Si Si12 1.0 0.625 0.7499999999999999 0.37499999999999983 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ag Ag5 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ag Ag7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ag Ag8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.5964450000000001 0.896127 0.369336 1.0000\n O O2 1.0 0.36933599999999994 0.5964449999999998 0.8961269999999997 1.0000\n O O3 1.0 0.272891 0.2996829999999998 0.903555 1.0000\n O O4 1.0 0.4732080000000001 0.603873 0.200317 1.0000\n O O5 1.0 0.2996829999999999 0.896127 0.026791999999999996 1.0000\n O O6 1.0 0.130664 0.02679199999999997 0.22710899999999992 1.0000\n O O7 1.0 0.36933600000000005 0.27289100000000005 0.4732080000000001 1.0000\n O O8 1.0 0.896127 0.369336 0.596445 1.0000\n O O9 1.0 0.200317 0.227109 0.596445 1.0000\n O O10 1.0 0.4732080000000001 0.369336 0.272891 1.0000\n O O11 1.0 0.896127 0.026792000000000003 0.299683 1.0000\n O O12 1.0 0.603873 0.9035550000000001 0.13066399999999992 1.0000\n O O13 1.0 0.9035550000000001 0.130664 0.603873 1.0000\n O O14 1.0 0.272891 0.47320799999999996 0.369336 1.0000\n O O15 1.0 0.5964450000000001 0.20031699999999997 0.22710899999999992 1.0000\n O O16 1.0 0.227109 0.596445 0.200317 1.0000\n O O17 1.0 0.026791999999999875 0.29968299999999976 0.8961269999999997 1.0000\n O O18 1.0 0.9035550000000001 0.272891 0.299683 1.0000\n O O19 1.0 0.02679199999999999 0.227109 0.13066399999999992 1.0000\n O O20 1.0 0.7996830000000001 0.772891 0.403555 1.0000\n O O21 1.0 0.200317 0.47320799999999996 0.603873 1.0000\n O O22 1.0 0.6038730000000002 0.20031700000000002 0.4732080000000001 1.0000\n O O23 1.0 0.227109 0.130664 0.026791999999999996 1.0000\n O O24 1.0 0.130664 0.603873 0.903555 1.0000\n O O25 1.0 0.4035549999999999 0.10387299999999994 0.6306639999999999 1.0000\n O O26 1.0 0.630664 0.403555 0.10387299999999997 1.0000\n O O27 1.0 0.7271090000000002 0.700317 0.096445 1.0000\n O O28 1.0 0.526792 0.39612699999999995 0.7996829999999998 1.0000\n O O29 1.0 0.7003170000000001 0.1038729999999999 0.9732080000000001 1.0000\n O O30 1.0 0.869336 0.9732079999999997 0.7728909999999998 1.0000\n O O31 1.0 0.630664 0.727109 0.526792 1.0000\n O O32 1.0 0.1038729999999999 0.630664 0.403555 1.0000\n O O33 1.0 0.869336 0.396127 0.096445 1.0000\n O O34 1.0 0.7728910000000001 0.869336 0.9732080000000001 1.0000\n O O35 1.0 0.39612700000000006 0.7996829999999999 0.526792 1.0000\n O O36 1.0 0.700317 0.09644500000000003 0.727109 1.0000\n O O37 1.0 0.7996830000000001 0.526792 0.396127 1.0000\n O O38 1.0 0.9732080000000007 0.772891 0.869336 1.0000\n O O39 1.0 0.096445 0.727109 0.700317 1.0000\n O O40 1.0 0.973208 0.700317 0.10387299999999997 1.0000\n O O41 1.0 0.7728910000000001 0.403555 0.7996829999999998 1.0000\n O O42 1.0 0.40355499999999983 0.7996829999999999 0.7728909999999998 1.0000\n O O43 1.0 0.7271090000000001 0.5267919999999999 0.6306639999999999 1.0000\n O O44 1.0 0.096445 0.869336 0.396127 1.0000\n O O45 1.0 0.39612700000000006 0.09644499999999999 0.869336 1.0000\n O O46 1.0 0.10387299999999998 0.9732079999999999 0.700317 1.0000\n O O47 1.0 0.526792 0.630664 0.727109 1.0000\n O O48 1.0 0.2996830000000001 0.9035550000000001 0.272891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn12Si12Ag8O48Ge\n_chemical_formula_sum \"Zn12 Si12 Ag8 O48 Ge1\"\n_cell_length_a 10.43844495\n_cell_length_b 10.43844495\n_cell_length_c 10.43844495\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.25 0.375 0.125 1.0000\n Zn Zn2 1.0 0.7500000000000002 0.12499999999999989 0.37499999999999983 1.0000\n Zn Zn3 1.0 0.3750000000000001 0.125 0.25 1.0000\n Zn Zn4 1.0 0.12499999999999982 0.3749999999999999 0.7499999999999997 1.0000\n Zn Zn5 1.0 0.25000000000000006 0.8750000000000001 0.625 1.0000\n Zn Zn6 1.0 0.1249999999999999 0.24999999999999992 0.37499999999999983 1.0000\n Zn Zn7 1.0 0.625 0.2500000000000001 0.875 1.0000\n Zn Zn8 1.0 0.7500000000000002 0.6250000000000001 0.875 1.0000\n Zn Zn9 1.0 0.875 0.75 0.625 1.0000\n Zn Zn10 1.0 0.875 0.625 0.25 1.0000\n Zn Zn11 1.0 0.625 0.8750000000000001 0.7499999999999997 1.0000\n Zn Zn12 1.0 0.3750000000000001 0.75 0.125 1.0000\n Si Si1 1.0 0.12499999999999999 0.75 0.875 1.0000\n Si Si2 1.0 0.875 0.25 0.125 1.0000\n Si Si3 1.0 0.7500000000000002 0.375 0.625 1.0000\n Si Si4 1.0 0.12500000000000003 0.8750000000000001 0.25 1.0000\n Si Si5 1.0 0.25000000000000006 0.12500000000000014 0.875 1.0000\n Si Si6 1.0 0.3749999999999999 0.6249999999999999 0.7499999999999997 1.0000\n Si Si7 1.0 0.3750000000000001 0.25 0.625 1.0000\n Si Si8 1.0 0.8749999999999998 0.12499999999999986 0.7499999999999997 1.0000\n Si Si9 1.0 0.625 0.375 0.25 1.0000\n Si Si10 1.0 0.7500000000000002 0.8750000000000001 0.125 1.0000\n Si Si11 1.0 0.2499999999999998 0.6249999999999998 0.37499999999999983 1.0000\n Si Si12 1.0 0.625 0.7499999999999999 0.37499999999999983 1.0000\n Ag Ag1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ag Ag2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ag Ag3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ag Ag5 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ag Ag6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ag Ag7 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ag Ag8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.5964450000000001 0.896127 0.369336 1.0000\n O O2 1.0 0.36933599999999994 0.5964449999999998 0.8961269999999997 1.0000\n O O3 1.0 0.272891 0.2996829999999998 0.903555 1.0000\n O O4 1.0 0.4732080000000001 0.603873 0.200317 1.0000\n O O5 1.0 0.2996829999999999 0.896127 0.026791999999999996 1.0000\n O O6 1.0 0.130664 0.02679199999999997 0.22710899999999992 1.0000\n O O7 1.0 0.36933600000000005 0.27289100000000005 0.4732080000000001 1.0000\n O O8 1.0 0.896127 0.369336 0.596445 1.0000\n O O9 1.0 0.200317 0.227109 0.596445 1.0000\n O O10 1.0 0.4732080000000001 0.369336 0.272891 1.0000\n O O11 1.0 0.896127 0.026792000000000003 0.299683 1.0000\n O O12 1.0 0.603873 0.9035550000000001 0.13066399999999992 1.0000\n O O13 1.0 0.9035550000000001 0.130664 0.603873 1.0000\n O O14 1.0 0.272891 0.47320799999999996 0.369336 1.0000\n O O15 1.0 0.5964450000000001 0.20031699999999997 0.22710899999999992 1.0000\n O O16 1.0 0.227109 0.596445 0.200317 1.0000\n O O17 1.0 0.026791999999999875 0.29968299999999976 0.8961269999999997 1.0000\n O O18 1.0 0.9035550000000001 0.272891 0.299683 1.0000\n O O19 1.0 0.02679199999999999 0.227109 0.13066399999999992 1.0000\n O O20 1.0 0.7996830000000001 0.772891 0.403555 1.0000\n O O21 1.0 0.200317 0.47320799999999996 0.603873 1.0000\n O O22 1.0 0.6038730000000002 0.20031700000000002 0.4732080000000001 1.0000\n O O23 1.0 0.227109 0.130664 0.026791999999999996 1.0000\n O O24 1.0 0.130664 0.603873 0.903555 1.0000\n O O25 1.0 0.4035549999999999 0.10387299999999994 0.6306639999999999 1.0000\n O O26 1.0 0.630664 0.403555 0.10387299999999997 1.0000\n O O27 1.0 0.7271090000000002 0.700317 0.096445 1.0000\n O O28 1.0 0.526792 0.39612699999999995 0.7996829999999998 1.0000\n O O29 1.0 0.7003170000000001 0.1038729999999999 0.9732080000000001 1.0000\n O O30 1.0 0.869336 0.9732079999999997 0.7728909999999998 1.0000\n O O31 1.0 0.630664 0.727109 0.526792 1.0000\n O O32 1.0 0.1038729999999999 0.630664 0.403555 1.0000\n O O33 1.0 0.869336 0.396127 0.096445 1.0000\n O O34 1.0 0.7728910000000001 0.869336 0.9732080000000001 1.0000\n O O35 1.0 0.39612700000000006 0.7996829999999999 0.526792 1.0000\n O O36 1.0 0.700317 0.09644500000000003 0.727109 1.0000\n O O37 1.0 0.7996830000000001 0.526792 0.396127 1.0000\n O O38 1.0 0.9732080000000007 0.772891 0.869336 1.0000\n O O39 1.0 0.096445 0.727109 0.700317 1.0000\n O O40 1.0 0.973208 0.700317 0.10387299999999997 1.0000\n O O41 1.0 0.7728910000000001 0.403555 0.7996829999999998 1.0000\n O O42 1.0 0.40355499999999983 0.7996829999999999 0.7728909999999998 1.0000\n O O43 1.0 0.7271090000000001 0.5267919999999999 0.6306639999999999 1.0000\n O O44 1.0 0.096445 0.869336 0.396127 1.0000\n O O45 1.0 0.39612700000000006 0.09644499999999999 0.869336 1.0000\n O O46 1.0 0.10387299999999998 0.9732079999999999 0.700317 1.0000\n O O47 1.0 0.526792 0.630664 0.727109 1.0000\n O O48 1.0 0.2996830000000001 0.9035550000000001 0.272891 1.0000\n Ge Ge1 1.0 0.495257056 0.9138903679999998 0.6835648359999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c608776-6aec-4227-b708-d1488723f49c", "mp_id": "mp-1386638", "action_prompt": "Insert a Ni atom in the line between atoms at indices 2 and 21, and the inserted atom must be 0.61 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Cu3P4O16\n_chemical_formula_sum \"Na5 Cu3 P4 O16\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Cu3P4O16Ni\n_chemical_formula_sum \"Na5 Cu3 P4 O16 Ni1\"\n_cell_length_a 5.153311\n_cell_length_b 8.50180228\n_cell_length_c 9.19285883\n_cell_angle_alpha 116.13220197999999\n_cell_angle_beta 89.51196592\n_cell_angle_gamma 106.14481032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Na Na2 1.0 0.787746 0.780713 0.755672 1.0000\n Na Na3 1.0 0.212254 0.219287 0.244328 1.0000\n Na Na4 1.0 0.16445800000000002 0.488123 0.864412 1.0000\n Na Na5 1.0 0.835542 0.511877 0.135588 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.348055 0.043081999999999995 0.707267 1.0000\n Cu Cu3 1.0 0.651945 0.956918 0.292733 1.0000\n P P1 1.0 0.5707240000000001 0.2522330000000002 0.9311840000000003 1.0000\n P P2 1.0 0.429276 0.747767 0.068816 1.0000\n P P3 1.0 0.777805 0.21762099999999993 0.476568 1.0000\n P P4 1.0 0.22219499999999998 0.782379 0.523432 1.0000\n O O1 1.0 0.762765 0.11267100000000001 0.061623000000000004 1.0000\n O O2 1.0 0.23723500000000003 0.887329 0.938377 1.0000\n O O3 1.0 0.5275859999999999 0.2441409999999999 0.765959 1.0000\n O O4 1.0 0.472414 0.755859 0.23404100000000008 1.0000\n O O5 1.0 0.297562 0.198209 0.002775 1.0000\n O O6 1.0 0.702438 0.801791 0.9972250000000001 1.0000\n O O7 1.0 0.702969 0.446765 0.9090500000000004 1.0000\n O O8 1.0 0.297031 0.553235 0.09095 1.0000\n O O9 1.0 0.47171499999999994 0.19908400000000004 0.49585000000000007 1.0000\n O O10 1.0 0.528285 0.800916 0.50415 1.0000\n O O11 1.0 0.761458 0.17559 0.324883 1.0000\n O O12 1.0 0.23854199999999998 0.82441 0.675117 1.0000\n O O13 1.0 0.917675 0.09029100000000002 0.636884 1.0000\n O O14 1.0 0.08232499999999977 0.9097089999999997 0.363116 1.0000\n O O15 1.0 0.912934 0.41859700000000005 0.40711100000000006 1.0000\n O O16 1.0 0.08706599999999995 0.581403 0.592889 1.0000\n Ni Ni1 1.0 0.25776246399999997 0.303041576 0.28174236799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4aa25b7a-96ac-4c2b-b173-c9f23462c5a2", "mp_id": "mp-849436", "action_prompt": "Insert a Fm atom in the line between atoms at indices 14 and 5, and the inserted atom must be 0.67 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Fe8O16\n_chemical_formula_sum \"Na4 Fe8 O16\"\n_cell_length_a 4.87663805\n_cell_length_b 5.63360102\n_cell_length_c 11.44362409\n_cell_angle_alpha 90.00701889999999\n_cell_angle_beta 89.98528238\n_cell_angle_gamma 90.00346771\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.030922999999999992 0.750026 0.250113 1.0000\n Na Na2 1.0 0.359062 0.750161 0.749971 1.0000\n Na Na3 1.0 0.6408769999999999 0.249851 0.24991899999999997 1.0000\n Na Na4 1.0 0.969662 0.249974 0.7499269999999999 1.0000\n Fe Fe1 1.0 0.0036109999999999996 0.249909 0.003551 1.0000\n Fe Fe2 1.0 0.996402 0.750141 0.99618 1.0000\n Fe Fe3 1.0 0.003789 0.250003 0.496334 1.0000\n Fe Fe4 1.0 0.9961199999999999 0.749998 0.5037459999999999 1.0000\n Fe Fe5 1.0 0.49977299999999997 0.49945699999999993 0.9998849999999998 1.0000\n Fe Fe6 1.0 0.49981099999999995 0.000469 0.999877 1.0000\n Fe Fe7 1.0 0.499845 0.999911 0.500078 1.0000\n Fe Fe8 1.0 0.499843 0.500079 0.500083 1.0000\n O O1 1.0 0.16590999999999997 0.00087 0.590471 1.0000\n O O2 1.0 0.166108 0.0006049999999999997 0.9094399999999999 1.0000\n O O3 1.0 0.165917 0.499203 0.5904689999999999 1.0000\n O O4 1.0 0.166159 0.499532 0.9094349999999999 1.0000\n O O5 1.0 0.337938 0.24994799999999998 0.09060399999999999 1.0000\n O O6 1.0 0.337757 0.24996099999999996 0.409471 1.0000\n O O7 1.0 0.3282479999999999 0.7499829999999998 0.086491 1.0000\n O O8 1.0 0.32851 0.749961 0.4137239999999999 1.0000\n O O9 1.0 0.671533 0.250034 0.586535 1.0000\n O O10 1.0 0.6716409999999999 0.24995999999999996 0.9135209999999998 1.0000\n O O11 1.0 0.662275 0.750038 0.589832 1.0000\n O O12 1.0 0.6624799999999998 0.7499909999999999 0.910048 1.0000\n O O13 1.0 0.834086 0.998518 0.40950099999999995 1.0000\n O O14 1.0 0.834078 0.501399 0.4095 1.0000\n O O15 1.0 0.833851 0.998345 0.09064599999999998 1.0000\n O O16 1.0 0.83379 0.501671 0.09065 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Fe8O16Fm\n_chemical_formula_sum \"Na4 Fe8 O16 Fm1\"\n_cell_length_a 4.87663805\n_cell_length_b 5.63360102\n_cell_length_c 11.44362409\n_cell_angle_alpha 90.00701889999999\n_cell_angle_beta 89.98528238\n_cell_angle_gamma 90.00346771\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.030922999999999992 0.750026 0.250113 1.0000\n Na Na2 1.0 0.359062 0.750161 0.749971 1.0000\n Na Na3 1.0 0.6408769999999999 0.249851 0.24991899999999997 1.0000\n Na Na4 1.0 0.969662 0.249974 0.7499269999999999 1.0000\n Fe Fe1 1.0 0.0036109999999999996 0.249909 0.003551 1.0000\n Fe Fe2 1.0 0.996402 0.750141 0.99618 1.0000\n Fe Fe3 1.0 0.003789 0.250003 0.496334 1.0000\n Fe Fe4 1.0 0.9961199999999999 0.749998 0.5037459999999999 1.0000\n Fe Fe5 1.0 0.49977299999999997 0.49945699999999993 0.9998849999999998 1.0000\n Fe Fe6 1.0 0.49981099999999995 0.000469 0.999877 1.0000\n Fe Fe7 1.0 0.499845 0.999911 0.500078 1.0000\n Fe Fe8 1.0 0.499843 0.500079 0.500083 1.0000\n O O1 1.0 0.16590999999999997 0.00087 0.590471 1.0000\n O O2 1.0 0.166108 0.0006049999999999997 0.9094399999999999 1.0000\n O O3 1.0 0.165917 0.499203 0.5904689999999999 1.0000\n O O4 1.0 0.166159 0.499532 0.9094349999999999 1.0000\n O O5 1.0 0.337938 0.24994799999999998 0.09060399999999999 1.0000\n O O6 1.0 0.337757 0.24996099999999996 0.409471 1.0000\n O O7 1.0 0.3282479999999999 0.7499829999999998 0.086491 1.0000\n O O8 1.0 0.32851 0.749961 0.4137239999999999 1.0000\n O O9 1.0 0.671533 0.250034 0.586535 1.0000\n O O10 1.0 0.6716409999999999 0.24995999999999996 0.9135209999999998 1.0000\n O O11 1.0 0.662275 0.750038 0.589832 1.0000\n O O12 1.0 0.6624799999999998 0.7499909999999999 0.910048 1.0000\n O O13 1.0 0.834086 0.998518 0.40950099999999995 1.0000\n O O14 1.0 0.834078 0.501399 0.4095 1.0000\n O O15 1.0 0.833851 0.998345 0.09064599999999998 1.0000\n O O16 1.0 0.83379 0.501671 0.09065 1.0000\n Fm Fm1 1.0 0.25394840999999996 0.525802428 0.6334743659999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5292e05b-f16c-4939-a845-0767fbf1837d", "mp_id": "mp-1238779", "action_prompt": "Insert a Ar atom in the line between atoms at indices 0 and 13, and the inserted atom must be 1.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Cr4S8\n_chemical_formula_sum \"Rb2 Cr4 S8\"\n_cell_length_a 7.72320835\n_cell_length_b 7.72320835\n_cell_length_c 7.72320835\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.7500000000000001 0.7499999999999998 0.7500000000000001 1.0000\n Cr Cr1 1.0 0.125 0.125 0.125 1.0000\n Cr Cr2 1.0 0.625 0.125 0.125 1.0000\n Cr Cr3 1.0 0.12500000000000006 0.6249999999999999 0.125 1.0000\n Cr Cr4 1.0 0.125 0.125 0.625 1.0000\n S S1 1.0 0.34657799999999983 0.346578 0.346578 1.0000\n S S2 1.0 0.2897340000000006 0.9034219999999995 0.903422 1.0000\n S S3 1.0 0.9034220000000001 0.903422 0.289734 1.0000\n S S4 1.0 0.9034220000000001 0.2897339999999998 0.903422 1.0000\n S S5 1.0 0.3465779999999998 0.34657800000000005 0.960266 1.0000\n S S6 1.0 0.346578 0.9602659999999996 0.346578 1.0000\n S S7 1.0 0.9034220000000003 0.9034219999999995 0.903422 1.0000\n S S8 1.0 0.9602659999999998 0.346578 0.346578 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Cr4S8Ar\n_chemical_formula_sum \"Rb2 Cr4 S8 Ar1\"\n_cell_length_a 7.72320835\n_cell_length_b 7.72320835\n_cell_length_c 7.72320835\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.7500000000000001 0.7499999999999998 0.7500000000000001 1.0000\n Cr Cr1 1.0 0.125 0.125 0.125 1.0000\n Cr Cr2 1.0 0.625 0.125 0.125 1.0000\n Cr Cr3 1.0 0.12500000000000006 0.6249999999999999 0.125 1.0000\n Cr Cr4 1.0 0.125 0.125 0.625 1.0000\n S S1 1.0 0.34657799999999983 0.346578 0.346578 1.0000\n S S2 1.0 0.2897340000000006 0.9034219999999995 0.903422 1.0000\n S S3 1.0 0.9034220000000001 0.903422 0.289734 1.0000\n S S4 1.0 0.9034220000000001 0.2897339999999998 0.903422 1.0000\n S S5 1.0 0.3465779999999998 0.34657800000000005 0.960266 1.0000\n S S6 1.0 0.346578 0.9602659999999996 0.346578 1.0000\n S S7 1.0 0.9034220000000003 0.9034219999999995 0.903422 1.0000\n S S8 1.0 0.9602659999999998 0.346578 0.346578 1.0000\n Ar Ar1 1.0 0.7945702400000001 0.40180992 0.40180992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c293cb37-8ccd-4ae3-8a9f-d410155d2142", "mp_id": "mp-559435", "action_prompt": "Insert a Ba atom in the line between atoms at indices 6 and 2, and the inserted atom must be 0.89 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co3F9\n_chemical_formula_sum \"Co3 F9\"\n_cell_length_a 5.29447817\n_cell_length_b 5.29447914\n_cell_length_c 6.484095559999999\n_cell_angle_alpha 90.00003394\n_cell_angle_beta 89.99998015\n_cell_angle_gamma 120.00004250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.32994049 1.0000\n Co Co2 1.0 0.333333 0.666667 0.67009467 1.0000\n Co Co3 1.0 5.838668377825945e-17 5.838672167226602e-17 0.9999544099999997 1.0000\n F F1 1.0 0.67423112 0.8378410700000001 0.83875698 1.0000\n F F2 1.0 0.16215893000000003 0.8363900500000001 0.83875698 1.0000\n F F3 1.0 0.16360995 0.32576888 0.83875698 1.0000\n F F4 1.0 0.50180867 0.50181224 0.50002598 1.0000\n F F5 1.0 0.49818676000000006 0.99999643 0.50002598 1.0000\n F F6 1.0 3.5700000000287865e-06 0.49819033 0.50002598 1.0000\n F F7 1.0 0.83784374 0.67423547 0.16121984999999994 1.0000\n F F8 1.0 0.32576452999999994 0.16360927000000006 0.16121984999999994 1.0000\n F F9 1.0 0.83639173 0.16215626 0.16121984999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co3F9Ba\n_chemical_formula_sum \"Co3 F9 Ba1\"\n_cell_length_a 5.29447817\n_cell_length_b 5.29447914\n_cell_length_c 6.484095559999999\n_cell_angle_alpha 90.00003394\n_cell_angle_beta 89.99998015\n_cell_angle_gamma 120.00004250999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.666667 0.333333 0.32994049 1.0000\n Co Co2 1.0 0.333333 0.666667 0.67009467 1.0000\n Co Co3 1.0 5.838668377825945e-17 5.838672167226602e-17 0.9999544099999997 1.0000\n F F1 1.0 0.67423112 0.8378410700000001 0.83875698 1.0000\n F F2 1.0 0.16215893000000003 0.8363900500000001 0.83875698 1.0000\n F F3 1.0 0.16360995 0.32576888 0.83875698 1.0000\n F F4 1.0 0.50180867 0.50181224 0.50002598 1.0000\n F F5 1.0 0.49818676000000006 0.99999643 0.50002598 1.0000\n F F6 1.0 3.5700000000287865e-06 0.49819033 0.50002598 1.0000\n F F7 1.0 0.83784374 0.67423547 0.16121984999999994 1.0000\n F F8 1.0 0.32576452999999994 0.16360927000000006 0.16121984999999994 1.0000\n F F9 1.0 0.83639173 0.16215626 0.16121984999999994 1.0000\n Ba Ba1 1.0 0.39542523196000007 0.39542804512 0.6060108071599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3549980d-7dbc-48af-872c-d6c8f6461a10", "mp_id": "mp-770799", "action_prompt": "Insert a Os atom in the line between atoms at indices 8 and 19, and the inserted atom must be 4.48 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Nb2O10\n_chemical_formula_sum \"Li10 Nb2 O10\"\n_cell_length_a 5.5080777\n_cell_length_b 5.5080777\n_cell_length_c 9.09201674\n_cell_angle_alpha 82.46835197999998\n_cell_angle_beta 82.46835197999998\n_cell_angle_gamma 117.03627155\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69578 0.041444 0.561252 1.0000\n Li Li2 1.0 0.544881 0.7766729999999998 0.9577310000000001 1.0000\n Li Li3 1.0 0.6720179999999999 0.327982 0.75 1.0000\n Li Li4 1.0 0.04144399999999999 0.69578 0.06125200000000001 1.0000\n Li Li5 1.0 0.776673 0.544881 0.457731 1.0000\n Li Li6 1.0 0.223327 0.455119 0.542269 1.0000\n Li Li7 1.0 0.958556 0.30421999999999993 0.9387480000000001 1.0000\n Li Li8 1.0 0.3279819999999999 0.6720179999999998 0.25 1.0000\n Li Li9 1.0 0.455119 0.22332699999999994 0.042269 1.0000\n Li Li10 1.0 0.30421999999999993 0.9585559999999999 0.438748 1.0000\n Nb Nb1 1.0 0.087834 0.912166 0.75 1.0000\n Nb Nb2 1.0 0.912166 0.08783399999999998 0.25 1.0000\n O O1 1.0 0.3261709999999996 0.9837599999999993 0.894513 1.0000\n O O2 1.0 0.429182 0.20326200000000003 0.588623 1.0000\n O O3 1.0 0.9837600000000002 0.3261709999999999 0.394513 1.0000\n O O4 1.0 0.203262 0.429182 0.08862300000000001 1.0000\n O O5 1.0 0.886339 0.113661 0.75 1.0000\n O O6 1.0 0.11366099999999998 0.8863389999999999 0.25 1.0000\n O O7 1.0 0.796738 0.570818 0.911377 1.0000\n O O8 1.0 0.016239999999999907 0.6738289999999999 0.6054870000000001 1.0000\n O O9 1.0 0.570818 0.796738 0.411377 1.0000\n O O10 1.0 0.673829 0.016239999999999987 0.10548700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Nb2O10Os\n_chemical_formula_sum \"Li10 Nb2 O10 Os1\"\n_cell_length_a 5.5080777\n_cell_length_b 5.5080777\n_cell_length_c 9.09201674\n_cell_angle_alpha 82.46835197999998\n_cell_angle_beta 82.46835197999998\n_cell_angle_gamma 117.03627155\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69578 0.041444 0.561252 1.0000\n Li Li2 1.0 0.544881 0.7766729999999998 0.9577310000000001 1.0000\n Li Li3 1.0 0.6720179999999999 0.327982 0.75 1.0000\n Li Li4 1.0 0.04144399999999999 0.69578 0.06125200000000001 1.0000\n Li Li5 1.0 0.776673 0.544881 0.457731 1.0000\n Li Li6 1.0 0.223327 0.455119 0.542269 1.0000\n Li Li7 1.0 0.958556 0.30421999999999993 0.9387480000000001 1.0000\n Li Li8 1.0 0.3279819999999999 0.6720179999999998 0.25 1.0000\n Li Li9 1.0 0.455119 0.22332699999999994 0.042269 1.0000\n Li Li10 1.0 0.30421999999999993 0.9585559999999999 0.438748 1.0000\n Nb Nb1 1.0 0.087834 0.912166 0.75 1.0000\n Nb Nb2 1.0 0.912166 0.08783399999999998 0.25 1.0000\n O O1 1.0 0.3261709999999996 0.9837599999999993 0.894513 1.0000\n O O2 1.0 0.429182 0.20326200000000003 0.588623 1.0000\n O O3 1.0 0.9837600000000002 0.3261709999999999 0.394513 1.0000\n O O4 1.0 0.203262 0.429182 0.08862300000000001 1.0000\n O O5 1.0 0.886339 0.113661 0.75 1.0000\n O O6 1.0 0.11366099999999998 0.8863389999999999 0.25 1.0000\n O O7 1.0 0.796738 0.570818 0.911377 1.0000\n O O8 1.0 0.016239999999999907 0.6738289999999999 0.6054870000000001 1.0000\n O O9 1.0 0.570818 0.796738 0.411377 1.0000\n O O10 1.0 0.673829 0.016239999999999987 0.10548700000000003 1.0000\n Os Os1 1.0 0.1579979169999999 0.528316854 0.4235675860000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37b599cb-36a6-4f4b-a5e3-40e4ae6161fa", "mp_id": "mp-850188", "action_prompt": "Insert a Ag atom in the line between atoms at indices 10 and 12, and the inserted atom must be 0.28 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2O2F8\n_chemical_formula_sum \"Li2 V2 O2 F8\"\n_cell_length_a 5.41882944\n_cell_length_b 5.41882944\n_cell_length_c 10.245645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.95590219\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.883511 0.11648900000000004 0.5610890000000001 1.0000\n Li Li2 1.0 0.11648900000000004 0.883511 0.06108900000000001 1.0000\n V V1 1.0 0.8097750000000001 0.19022500000000006 0.251809 1.0000\n V V2 1.0 0.19022499999999998 0.809775 0.751809 1.0000\n O O1 1.0 0.699148 0.300852 0.738821 1.0000\n O O2 1.0 0.3008520000000004 0.6991480000000003 0.23882100000000003 1.0000\n F F1 1.0 0.6774450000000001 0.322555 0.116363 1.0000\n F F2 1.0 0.6924130000000001 0.3075870000000001 0.382767 1.0000\n F F3 1.0 0.9444950000000001 0.055505 0.131607 1.0000\n F F4 1.0 0.9357220000000002 0.064278 0.378778 1.0000\n F F5 1.0 0.06427799999999996 0.935722 0.8787780000000002 1.0000\n F F6 1.0 0.05550500000000005 0.944495 0.631607 1.0000\n F F7 1.0 0.3075870000000003 0.6924130000000002 0.882767 1.0000\n F F8 1.0 0.322555 0.677445 0.6163630000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2O2F8Ag\n_chemical_formula_sum \"Li2 V2 O2 F8 Ag1\"\n_cell_length_a 5.41882944\n_cell_length_b 5.41882944\n_cell_length_c 10.245645\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.95590219\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.883511 0.11648900000000004 0.5610890000000001 1.0000\n Li Li2 1.0 0.11648900000000004 0.883511 0.06108900000000001 1.0000\n V V1 1.0 0.8097750000000001 0.19022500000000006 0.251809 1.0000\n V V2 1.0 0.19022499999999998 0.809775 0.751809 1.0000\n O O1 1.0 0.699148 0.300852 0.738821 1.0000\n O O2 1.0 0.3008520000000004 0.6991480000000003 0.23882100000000003 1.0000\n F F1 1.0 0.6774450000000001 0.322555 0.116363 1.0000\n F F2 1.0 0.6924130000000001 0.3075870000000001 0.382767 1.0000\n F F3 1.0 0.9444950000000001 0.055505 0.131607 1.0000\n F F4 1.0 0.9357220000000002 0.064278 0.378778 1.0000\n F F5 1.0 0.06427799999999996 0.935722 0.8787780000000002 1.0000\n F F6 1.0 0.05550500000000005 0.944495 0.631607 1.0000\n F F7 1.0 0.3075870000000003 0.6924130000000002 0.882767 1.0000\n F F8 1.0 0.322555 0.677445 0.6163630000000001 1.0000\n Ag Ag1 1.0 0.09201522600000007 0.9079847740000001 0.8792327460000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23bff390-5495-4a8b-9da8-b89823896e29", "mp_id": "mp-1046778", "action_prompt": "Insert a Xe atom in the line between atoms at indices 10 and 9, and the inserted atom must be 0.56 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Y4Sn4O14\n_chemical_formula_sum \"Sr4 Y4 Sn4 O14\"\n_cell_length_a 11.91755355\n_cell_length_b 11.917553550000001\n_cell_length_c 11.91755355\n_cell_angle_alpha 46.54074575\n_cell_angle_beta 146.32237085\n_cell_angle_gamma 148.83359540999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.04710399999999994 0.815116 0.9238059999999998 1.0000\n Sr Sr2 1.0 0.8913109999999999 0.123298 0.07619399999999997 1.0000\n Sr Sr3 1.0 0.04710399999999986 0.6232979999999999 0.731988 1.0000\n Sr Sr4 1.0 0.8913109999999999 0.315116 0.268012 1.0000\n Y Y1 1.0 0.011223999999999784 0.511224 0.49999999999999983 1.0000\n Y Y2 1.0 0.011224 0.011224 0.0 1.0000\n Y Y3 1.0 0.5515499999999999 0.70202 0.3495299999999999 1.0000\n Y Y4 1.0 0.3524899999999999 0.20202 0.6504699999999999 1.0000\n Sn Sn1 1.0 0.48908899999999994 0.442767 0.8968319999999999 1.0000\n Sn Sn2 1.0 0.545934 0.592257 0.103168 1.0000\n Sn Sn3 1.0 0.48908899999999994 0.092257 0.5463229999999999 1.0000\n Sn Sn4 1.0 0.545934 0.942767 0.453677 1.0000\n O O1 1.0 0.9931810000000004 0.854068 0.639112 1.0000\n O O2 1.0 0.21495600000000006 0.35406800000000005 0.360888 1.0000\n O O3 1.0 0.3445289999999999 0.153592 0.055351 1.0000\n O O4 1.0 0.0982409999999997 0.28918 0.9446489999999996 1.0000\n O O5 1.0 0.34452899999999986 0.78918 0.6909389999999996 1.0000\n O O6 1.0 0.09824100000000008 0.6535920000000001 0.309061 1.0000\n O O7 1.0 0.719771 0.8268570000000002 0.7313919999999998 1.0000\n O O8 1.0 0.09546600000000009 0.988379 0.268608 1.0000\n O O9 1.0 0.7197709999999997 0.4883789999999999 0.3929149999999999 1.0000\n O O10 1.0 0.09546599999999998 0.326857 0.607085 1.0000\n O O11 1.0 0.49317399999999995 0.885877 0.257809 1.0000\n O O12 1.0 0.6280689999999995 0.235364 0.7421909999999997 1.0000\n O O13 1.0 0.49317399999999995 0.735364 0.10729699999999998 1.0000\n O O14 1.0 0.6280689999999997 0.385877 0.892703 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Y4Sn4O14Xe\n_chemical_formula_sum \"Sr4 Y4 Sn4 O14 Xe1\"\n_cell_length_a 11.91755355\n_cell_length_b 11.917553550000001\n_cell_length_c 11.91755355\n_cell_angle_alpha 46.54074575\n_cell_angle_beta 146.32237085\n_cell_angle_gamma 148.83359540999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.04710399999999994 0.815116 0.9238059999999998 1.0000\n Sr Sr2 1.0 0.8913109999999999 0.123298 0.07619399999999997 1.0000\n Sr Sr3 1.0 0.04710399999999986 0.6232979999999999 0.731988 1.0000\n Sr Sr4 1.0 0.8913109999999999 0.315116 0.268012 1.0000\n Y Y1 1.0 0.011223999999999784 0.511224 0.49999999999999983 1.0000\n Y Y2 1.0 0.011224 0.011224 0.0 1.0000\n Y Y3 1.0 0.5515499999999999 0.70202 0.3495299999999999 1.0000\n Y Y4 1.0 0.3524899999999999 0.20202 0.6504699999999999 1.0000\n Sn Sn1 1.0 0.48908899999999994 0.442767 0.8968319999999999 1.0000\n Sn Sn2 1.0 0.545934 0.592257 0.103168 1.0000\n Sn Sn3 1.0 0.48908899999999994 0.092257 0.5463229999999999 1.0000\n Sn Sn4 1.0 0.545934 0.942767 0.453677 1.0000\n O O1 1.0 0.9931810000000004 0.854068 0.639112 1.0000\n O O2 1.0 0.21495600000000006 0.35406800000000005 0.360888 1.0000\n O O3 1.0 0.3445289999999999 0.153592 0.055351 1.0000\n O O4 1.0 0.0982409999999997 0.28918 0.9446489999999996 1.0000\n O O5 1.0 0.34452899999999986 0.78918 0.6909389999999996 1.0000\n O O6 1.0 0.09824100000000008 0.6535920000000001 0.309061 1.0000\n O O7 1.0 0.719771 0.8268570000000002 0.7313919999999998 1.0000\n O O8 1.0 0.09546600000000009 0.988379 0.268608 1.0000\n O O9 1.0 0.7197709999999997 0.4883789999999999 0.3929149999999999 1.0000\n O O10 1.0 0.09546599999999998 0.326857 0.607085 1.0000\n O O11 1.0 0.49317399999999995 0.885877 0.257809 1.0000\n O O12 1.0 0.6280689999999995 0.235364 0.7421909999999997 1.0000\n O O13 1.0 0.49317399999999995 0.735364 0.10729699999999998 1.0000\n O O14 1.0 0.6280689999999997 0.385877 0.892703 1.0000\n Xe Xe1 1.0 0.49625147 0.15525700000000003 0.49048546999999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a79ac9a8-372b-4ecb-b036-0251122797bf", "mp_id": "mp-1026435", "action_prompt": "Insert a Mo atom in the line between atoms at indices 5 and 12, and the inserted atom must be 1.28 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiMo\n_chemical_formula_sum \"Mg14 Ti1 Mo1\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiMo2\n_chemical_formula_sum \"Mg14 Ti1 Mo2\"\n_cell_length_a 6.29406518\n_cell_length_b 6.29406468\n_cell_length_c 9.97224972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000263999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17054162000000003 0.83527031 0.125 1.0000\n Mg Mg2 1.0 0.16833763999999987 0.83416832 0.625 1.0000\n Mg Mg3 1.0 0.66472969 0.32945838 0.125 1.0000\n Mg Mg4 1.0 0.6658316799999999 0.33166236 0.625 1.0000\n Mg Mg5 1.0 0.66472969 0.83527031 0.125 1.0000\n Mg Mg6 1.0 0.6658316799999999 0.83416832 0.625 1.0000\n Mg Mg7 1.0 0.32626263 0.17373737 0.37980508 1.0000\n Mg Mg8 1.0 0.32626263 0.17373737 0.8701949200000001 1.0000\n Mg Mg9 1.0 0.32626263 0.65252625 0.37980508 1.0000\n Mg Mg10 1.0 0.32626263 0.65252625 0.8701949200000001 1.0000\n Mg Mg11 1.0 0.84747375 0.17373737 0.37980508 1.0000\n Mg Mg12 1.0 0.84747375 0.17373737 0.8701949200000001 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3727894 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8772106000000001 1.0000\n Ti Ti1 1.0 0.166667 0.333333 0.125 1.0000\n Mo Mo1 1.0 0.166667 0.333333 0.625 1.0000\n Mo Mo2 1.0 0.7348422238399999 0.7651577761599999 0.5210892328000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2502b596-6f07-4e0a-afad-904468a793bf", "mp_id": "mp-1235662", "action_prompt": "Insert a Es atom in the line between atoms at indices 11 and 3, and the inserted atom must be 4.15 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY2Fe4O8\n_chemical_formula_sum \"Li1 Y2 Fe4 O8\"\n_cell_length_a 6.61056329\n_cell_length_b 6.12583557\n_cell_length_c 6.60887279\n_cell_angle_alpha 62.55811515\n_cell_angle_beta 57.31319605\n_cell_angle_gamma 62.44010105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8591080000000002 0.41273099999999996 0.862942 1.0000\n Y Y1 1.0 0.597592 0.651961 0.596727 1.0000\n Y Y2 1.0 0.37659799999999993 0.356781 0.378789 1.0000\n Fe Fe1 1.0 0.040358000000000026 0.482628 0.03951 1.0000\n Fe Fe2 1.0 0.02984599999999996 0.9619559999999999 0.030092000000000004 1.0000\n Fe Fe3 1.0 0.5123229999999999 0.994895 0.990064 1.0000\n Fe Fe4 1.0 0.989253 0.9954719999999999 0.512381 1.0000\n O O1 1.0 0.19456199999999998 0.7817759999999999 0.7671430000000001 1.0000\n O O2 1.0 0.21804900000000002 0.24126299999999998 0.789937 1.0000\n O O3 1.0 0.22908199999999992 0.763784 0.228911 1.0000\n O O4 1.0 0.24498499999999995 0.20970200000000003 0.246087 1.0000\n O O5 1.0 0.767987 0.781351 0.19387 1.0000\n O O6 1.0 0.787861 0.24084599999999998 0.22038100000000002 1.0000\n O O7 1.0 0.7549670000000002 0.2559449999999999 0.756472 1.0000\n O O8 1.0 0.7411780000000001 0.775157 0.740861 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY2Fe4O8Es\n_chemical_formula_sum \"Li1 Y2 Fe4 O8 Es1\"\n_cell_length_a 6.61056329\n_cell_length_b 6.12583557\n_cell_length_c 6.60887279\n_cell_angle_alpha 62.55811515\n_cell_angle_beta 57.31319605\n_cell_angle_gamma 62.44010105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8591080000000002 0.41273099999999996 0.862942 1.0000\n Y Y1 1.0 0.597592 0.651961 0.596727 1.0000\n Y Y2 1.0 0.37659799999999993 0.356781 0.378789 1.0000\n Fe Fe1 1.0 0.040358000000000026 0.482628 0.03951 1.0000\n Fe Fe2 1.0 0.02984599999999996 0.9619559999999999 0.030092000000000004 1.0000\n Fe Fe3 1.0 0.5123229999999999 0.994895 0.990064 1.0000\n Fe Fe4 1.0 0.989253 0.9954719999999999 0.512381 1.0000\n O O1 1.0 0.19456199999999998 0.7817759999999999 0.7671430000000001 1.0000\n O O2 1.0 0.21804900000000002 0.24126299999999998 0.789937 1.0000\n O O3 1.0 0.22908199999999992 0.763784 0.228911 1.0000\n O O4 1.0 0.24498499999999995 0.20970200000000003 0.246087 1.0000\n O O5 1.0 0.767987 0.781351 0.19387 1.0000\n O O6 1.0 0.787861 0.24084599999999998 0.22038100000000002 1.0000\n O O7 1.0 0.7549670000000002 0.2559449999999999 0.756472 1.0000\n O O8 1.0 0.7411780000000001 0.775157 0.740861 1.0000\n Es Es1 1.0 0.30594258499999993 0.591661895 0.0958514 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20c057e2-b1b8-4300-a4ad-2fd57dbfb6b1", "mp_id": "mp-3956", "action_prompt": "Insert a Fl atom in the line between atoms at indices 3 and 11, and the inserted atom must be 2.76 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6U2O12\n_chemical_formula_sum \"Sr6 U2 O12\"\n_cell_length_a 6.01187075\n_cell_length_b 6.24491972\n_cell_length_c 8.62546066\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.47273692\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25002612999999996 0.01817894 0.75000258 1.0000\n Sr Sr2 1.0 0.7499738699999999 0.51817894 0.24999742 1.0000\n Sr Sr3 1.0 0.23500384 0.56819627 0.50687689 1.0000\n Sr Sr4 1.0 0.76499616 0.06819627 0.4931231099999999 1.0000\n Sr Sr5 1.0 0.7349634199999998 0.9681621 0.00696032 1.0000\n Sr Sr6 1.0 0.26503658 0.4681621 0.99303968 1.0000\n U U1 1.0 0.24993507999999998 0.01818518 0.25001046 1.0000\n U U2 1.0 0.7500649199999998 0.51818518 0.74998954 1.0000\n O O1 1.0 0.42400273 0.7456155 0.17332698 1.0000\n O O2 1.0 0.5759972699999999 0.2456155 0.82667302 1.0000\n O O3 1.0 0.9682637399999998 0.84172246 0.29983682 1.0000\n O O4 1.0 0.031736259999999995 0.34172246 0.70016318 1.0000\n O O5 1.0 0.8679631 0.5801987 0.97467249 1.0000\n O O6 1.0 0.1320369 0.0801987 0.02532751 1.0000\n O O7 1.0 0.92424524 0.79063033 0.67319808 1.0000\n O O8 1.0 0.07575476 0.29063033 0.3268019200000001 1.0000\n O O9 1.0 0.63208872 0.4562292399999999 0.52531407 1.0000\n O O10 1.0 0.36791128 0.95622924 0.4746859299999999 1.0000\n O O11 1.0 0.5315640099999999 0.19468127999999996 0.2001183 1.0000\n O O12 1.0 0.46843599 0.69468128 0.7998817 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6U2O12Fl\n_chemical_formula_sum \"Sr6 U2 O12 Fl1\"\n_cell_length_a 6.01187075\n_cell_length_b 6.24491972\n_cell_length_c 8.62546066\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.47273692\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25002612999999996 0.01817894 0.75000258 1.0000\n Sr Sr2 1.0 0.7499738699999999 0.51817894 0.24999742 1.0000\n Sr Sr3 1.0 0.23500384 0.56819627 0.50687689 1.0000\n Sr Sr4 1.0 0.76499616 0.06819627 0.4931231099999999 1.0000\n Sr Sr5 1.0 0.7349634199999998 0.9681621 0.00696032 1.0000\n Sr Sr6 1.0 0.26503658 0.4681621 0.99303968 1.0000\n U U1 1.0 0.24993507999999998 0.01818518 0.25001046 1.0000\n U U2 1.0 0.7500649199999998 0.51818518 0.74998954 1.0000\n O O1 1.0 0.42400273 0.7456155 0.17332698 1.0000\n O O2 1.0 0.5759972699999999 0.2456155 0.82667302 1.0000\n O O3 1.0 0.9682637399999998 0.84172246 0.29983682 1.0000\n O O4 1.0 0.031736259999999995 0.34172246 0.70016318 1.0000\n O O5 1.0 0.8679631 0.5801987 0.97467249 1.0000\n O O6 1.0 0.1320369 0.0801987 0.02532751 1.0000\n O O7 1.0 0.92424524 0.79063033 0.67319808 1.0000\n O O8 1.0 0.07575476 0.29063033 0.3268019200000001 1.0000\n O O9 1.0 0.63208872 0.4562292399999999 0.52531407 1.0000\n O O10 1.0 0.36791128 0.95622924 0.4746859299999999 1.0000\n O O11 1.0 0.5315640099999999 0.19468127999999996 0.2001183 1.0000\n O O12 1.0 0.46843599 0.69468128 0.7998817 1.0000\n Fl Fl1 1.0 0.3653695145 0.21726804354999998 0.6059599481499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15a24edc-0886-41c5-83e8-3982dad50d0a", "mp_id": "mp-1249385", "action_prompt": "Insert a At atom in the line between atoms at indices 10 and 5, and the inserted atom must be 3.31 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ti2AlTlO7\n_chemical_formula_sum \"Ba2 Ti2 Al1 Tl1 O7\"\n_cell_length_a 3.84082844\n_cell_length_b 3.84762645\n_cell_length_c 14.584079240000001\n_cell_angle_alpha 93.18656865\n_cell_angle_beta 93.17865177000002\n_cell_angle_gamma 87.69914029\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.517537 0.523369 0.171423 1.0000\n Ba Ba2 1.0 0.46618000000000004 0.4652060000000002 0.83153 1.0000\n Ti Ti1 1.0 0.069017 0.07559 0.375787 1.0000\n Ti Ti2 1.0 0.9332680000000001 0.9252560000000003 0.623355 1.0000\n Al Al1 1.0 0.497859 0.4971640000000003 0.500543 1.0000\n Tl Tl1 1.0 0.988868 0.9909879999999999 0.999613 1.0000\n O O1 1.0 0.029781 0.03720700000000002 0.254333 1.0000\n O O2 1.0 0.12109099999999999 0.592501 0.4180000000000001 1.0000\n O O3 1.0 0.584564 0.12489500000000009 0.417574 1.0000\n O O4 1.0 0.419795 0.8785850000000003 0.581272 1.0000\n O O5 1.0 0.5146950000000003 0.515461 0.002487 1.0000\n O O6 1.0 0.888738 0.40950400000000015 0.579251 1.0000\n O O7 1.0 0.968604 0.964275 0.74483 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ti2AlTlO7At\n_chemical_formula_sum \"Ba2 Ti2 Al1 Tl1 O7 At1\"\n_cell_length_a 3.84082844\n_cell_length_b 3.84762645\n_cell_length_c 14.584079240000001\n_cell_angle_alpha 93.18656865\n_cell_angle_beta 93.17865177000002\n_cell_angle_gamma 87.69914029\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.517537 0.523369 0.171423 1.0000\n Ba Ba2 1.0 0.46618000000000004 0.4652060000000002 0.83153 1.0000\n Ti Ti1 1.0 0.069017 0.07559 0.375787 1.0000\n Ti Ti2 1.0 0.9332680000000001 0.9252560000000003 0.623355 1.0000\n Al Al1 1.0 0.497859 0.4971640000000003 0.500543 1.0000\n Tl Tl1 1.0 0.988868 0.9909879999999999 0.999613 1.0000\n O O1 1.0 0.029781 0.03720700000000002 0.254333 1.0000\n O O2 1.0 0.12109099999999999 0.592501 0.4180000000000001 1.0000\n O O3 1.0 0.584564 0.12489500000000009 0.417574 1.0000\n O O4 1.0 0.419795 0.8785850000000003 0.581272 1.0000\n O O5 1.0 0.5146950000000003 0.515461 0.002487 1.0000\n O O6 1.0 0.888738 0.40950400000000015 0.579251 1.0000\n O O7 1.0 0.968604 0.964275 0.74483 1.0000\n At At1 1.0 0.6223322710000002 0.623405629 0.228834602 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "121944e8-7384-4bf4-8886-9ec6819b1a13", "mp_id": "mp-1192837", "action_prompt": "Insert a Zr atom in the line between atoms at indices 0 and 9, and the inserted atom must be 5.01 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2Sb10Se10Cl8\n_chemical_formula_sum \"Al2 Sb10 Se10 Cl8\"\n_cell_length_a 9.701918\n_cell_length_b 9.83934008\n_cell_length_c 11.94593014\n_cell_angle_alpha 104.07211943\n_cell_angle_beta 110.25561751999999\n_cell_angle_gamma 99.7414425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9257990000000001 0.6232329999999998 0.300456 1.0000\n Al Al2 1.0 0.07420099999999999 0.3767669999999999 0.699544 1.0000\n Sb Sb1 1.0 0.780678 0.232573 0.939041 1.0000\n Sb Sb2 1.0 0.219322 0.767427 0.060959 1.0000\n Sb Sb3 1.0 0.904827 0.02523399999999996 0.808727 1.0000\n Sb Sb4 1.0 0.09517299999999998 0.974766 0.19127299999999997 1.0000\n Sb Sb5 1.0 0.5783000000000003 0.8140399999999997 0.9152860000000002 1.0000\n Sb Sb6 1.0 0.4217 0.18596 0.084714 1.0000\n Sb Sb7 1.0 0.424783 0.880543 0.685298 1.0000\n Sb Sb8 1.0 0.5752170000000001 0.11945699999999998 0.314702 1.0000\n Sb Sb9 1.0 0.702261 0.6225859999999999 0.584803 1.0000\n Sb Sb10 1.0 0.297739 0.37741399999999997 0.415197 1.0000\n Se Se1 1.0 0.7204010000000001 0.078309 0.076491 1.0000\n Se Se2 1.0 0.279599 0.921691 0.923509 1.0000\n Se Se3 1.0 0.501819 0.16208499999999998 0.772967 1.0000\n Se Se4 1.0 0.49818100000000004 0.837915 0.227033 1.0000\n Se Se5 1.0 0.844926 0.806163 0.889004 1.0000\n Se Se6 1.0 0.15507400000000002 0.19383699999999998 0.110996 1.0000\n Se Se7 1.0 0.6429 0.8891939999999998 0.595796 1.0000\n Se Se8 1.0 0.3571000000000001 0.11080600000000002 0.40420400000000006 1.0000\n Se Se9 1.0 0.49554600000000004 0.514458 0.65516 1.0000\n Se Se10 1.0 0.504454 0.4855419999999999 0.34484 1.0000\n Cl Cl1 1.0 0.1612500000000001 0.6743 0.31676 1.0000\n Cl Cl2 1.0 0.83875 0.3257 0.68324 1.0000\n Cl Cl3 1.0 0.905004 0.794792 0.43905000000000005 1.0000\n Cl Cl4 1.0 0.09499600000000005 0.205208 0.56095 1.0000\n Cl Cl5 1.0 0.8763080000000001 0.41488499999999995 0.3296 1.0000\n Cl Cl6 1.0 0.12369199999999994 0.5851149999999999 0.6704 1.0000\n Cl Cl7 1.0 0.77259 0.6067239999999999 0.114098 1.0000\n Cl Cl8 1.0 0.22740999999999992 0.3932759999999999 0.885902 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2Sb10Se10Cl8Zr\n_chemical_formula_sum \"Al2 Sb10 Se10 Cl8 Zr1\"\n_cell_length_a 9.701918\n_cell_length_b 9.83934008\n_cell_length_c 11.94593014\n_cell_angle_alpha 104.07211943\n_cell_angle_beta 110.25561751999999\n_cell_angle_gamma 99.7414425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9257990000000001 0.6232329999999998 0.300456 1.0000\n Al Al2 1.0 0.07420099999999999 0.3767669999999999 0.699544 1.0000\n Sb Sb1 1.0 0.780678 0.232573 0.939041 1.0000\n Sb Sb2 1.0 0.219322 0.767427 0.060959 1.0000\n Sb Sb3 1.0 0.904827 0.02523399999999996 0.808727 1.0000\n Sb Sb4 1.0 0.09517299999999998 0.974766 0.19127299999999997 1.0000\n Sb Sb5 1.0 0.5783000000000003 0.8140399999999997 0.9152860000000002 1.0000\n Sb Sb6 1.0 0.4217 0.18596 0.084714 1.0000\n Sb Sb7 1.0 0.424783 0.880543 0.685298 1.0000\n Sb Sb8 1.0 0.5752170000000001 0.11945699999999998 0.314702 1.0000\n Sb Sb9 1.0 0.702261 0.6225859999999999 0.584803 1.0000\n Sb Sb10 1.0 0.297739 0.37741399999999997 0.415197 1.0000\n Se Se1 1.0 0.7204010000000001 0.078309 0.076491 1.0000\n Se Se2 1.0 0.279599 0.921691 0.923509 1.0000\n Se Se3 1.0 0.501819 0.16208499999999998 0.772967 1.0000\n Se Se4 1.0 0.49818100000000004 0.837915 0.227033 1.0000\n Se Se5 1.0 0.844926 0.806163 0.889004 1.0000\n Se Se6 1.0 0.15507400000000002 0.19383699999999998 0.110996 1.0000\n Se Se7 1.0 0.6429 0.8891939999999998 0.595796 1.0000\n Se Se8 1.0 0.3571000000000001 0.11080600000000002 0.40420400000000006 1.0000\n Se Se9 1.0 0.49554600000000004 0.514458 0.65516 1.0000\n Se Se10 1.0 0.504454 0.4855419999999999 0.34484 1.0000\n Cl Cl1 1.0 0.1612500000000001 0.6743 0.31676 1.0000\n Cl Cl2 1.0 0.83875 0.3257 0.68324 1.0000\n Cl Cl3 1.0 0.905004 0.794792 0.43905000000000005 1.0000\n Cl Cl4 1.0 0.09499600000000005 0.205208 0.56095 1.0000\n Cl Cl5 1.0 0.8763080000000001 0.41488499999999995 0.3296 1.0000\n Cl Cl6 1.0 0.12369199999999994 0.5851149999999999 0.6704 1.0000\n Cl Cl7 1.0 0.77259 0.6067239999999999 0.114098 1.0000\n Cl Cl8 1.0 0.22740999999999992 0.3932759999999999 0.885902 1.0000\n Zr Zr1 1.0 0.6116775280000001 0.17184970399999996 0.313220416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ec56b37-a3d0-449d-b872-106756954e23", "mp_id": "mp-1035395", "action_prompt": "Insert a K atom in the line between atoms at indices 23 and 24, and the inserted atom must be 2.93 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14VCuO16\n_chemical_formula_sum \"Mg14 V1 Cu1 O16\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14VCuO16K\n_chemical_formula_sum \"Mg14 V1 Cu1 O16 K1\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n K K1 1.0 0.510326894 0.508958709 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09f1618a-2e4c-4664-b236-98f0c7dbaae5", "mp_id": "mp-559163", "action_prompt": "Insert a V atom in the line between atoms at indices 37 and 14, and the inserted atom must be 1.27 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Fe4As8O28\n_chemical_formula_sum \"K4 Fe4 As8 O28\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Fe4As8O28V\n_chemical_formula_sum \"K4 Fe4 As8 O28 V1\"\n_cell_length_a 7.830323\n_cell_length_b 8.58273068\n_cell_length_c 10.30904999\n_cell_angle_alpha 89.8074159\n_cell_angle_beta 89.60140706000001\n_cell_angle_gamma 73.3606819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.163993 0.460417 0.676196 1.0000\n K K2 1.0 0.824174 0.061406999999999996 0.174719 1.0000\n K K3 1.0 0.836007 0.539583 0.323804 1.0000\n K K4 1.0 0.17582600000000012 0.9385929999999997 0.8252809999999999 1.0000\n Fe Fe1 1.0 0.765933 0.264478 0.5953639999999999 1.0000\n Fe Fe2 1.0 0.23406700000000003 0.735522 0.404636 1.0000\n Fe Fe3 1.0 0.7647750000000001 0.770264 0.9008649999999999 1.0000\n Fe Fe4 1.0 0.235225 0.229736 0.099135 1.0000\n As As1 1.0 0.12449600000000001 0.664697 0.102853 1.0000\n As As2 1.0 0.5585299999999999 0.679736 0.645114 1.0000\n As As3 1.0 0.445961 0.796973 0.130324 1.0000\n As As4 1.0 0.875504 0.335303 0.8971469999999999 1.0000\n As As5 1.0 0.8475850000000003 0.8488699999999997 0.5796449999999999 1.0000\n As As6 1.0 0.44147000000000003 0.320264 0.3548859999999999 1.0000\n As As7 1.0 0.5540390000000001 0.20302699999999993 0.869676 1.0000\n As As8 1.0 0.152415 0.15113 0.420355 1.0000\n O O1 1.0 0.326611 0.9819939999999999 0.073504 1.0000\n O O2 1.0 0.10798299999999998 0.473838 0.12113699999999998 1.0000\n O O3 1.0 0.44613299999999995 0.757074 0.2931309999999999 1.0000\n O O4 1.0 0.281617 0.49973199999999995 0.374173 1.0000\n O O5 1.0 0.8920170000000001 0.526162 0.8788629999999997 1.0000\n O O6 1.0 0.662507 0.738005 0.077981 1.0000\n O O7 1.0 0.08030199999999997 0.778231 0.242396 1.0000\n O O8 1.0 0.453611 0.241377 0.20128999999999997 1.0000\n O O9 1.0 0.18434699999999998 0.958118 0.471745 1.0000\n O O10 1.0 0.718383 0.500268 0.625827 1.0000\n O O11 1.0 0.36304700000000006 0.18511999999999992 0.457437 1.0000\n O O12 1.0 0.6369529999999999 0.81488 0.5425629999999999 1.0000\n O O13 1.0 0.991191 0.783086 0.9884899999999998 1.0000\n O O14 1.0 0.101835 0.192084 0.26106199999999996 1.0000\n O O15 1.0 0.815653 0.041882 0.528255 1.0000\n O O16 1.0 0.35415 0.681063 0.590859 1.0000\n O O17 1.0 0.653542 0.344003 0.9486559999999998 1.0000\n O O18 1.0 0.337493 0.2619949999999998 0.9220189999999999 1.0000\n O O19 1.0 0.919698 0.2217689999999999 0.757604 1.0000\n O O20 1.0 0.6458499999999999 0.318937 0.409141 1.0000\n O O21 1.0 0.3464580000000002 0.6559969999999997 0.051344 1.0000\n O O22 1.0 0.553867 0.242926 0.706869 1.0000\n O O23 1.0 0.0020930000000000176 0.710568 0.489648 1.0000\n O O24 1.0 0.008809000000000003 0.216914 0.01151 1.0000\n O O25 1.0 0.898165 0.807916 0.7389379999999999 1.0000\n O O26 1.0 0.546389 0.758623 0.79871 1.0000\n O O27 1.0 0.673389 0.01800599999999999 0.926496 1.0000\n O O28 1.0 0.9979070000000001 0.289432 0.510352 1.0000\n V V1 1.0 0.5539944520000001 0.21336084099999994 0.827508987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38950110-3316-491f-a3b8-218bdf2de3b1", "mp_id": "mp-757591", "action_prompt": "Insert a Na atom in the line between atoms at indices 30 and 66, and the inserted atom must be 3.26 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V6P16O58\n_chemical_formula_sum \"Li12 V6 P16 O58\"\n_cell_length_a 9.793502\n_cell_length_b 9.81214705\n_cell_length_c 13.9753412\n_cell_angle_alpha 89.76570739\n_cell_angle_beta 89.74495204\n_cell_angle_gamma 60.22690322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23209500000000005 0.664149 0.060513 1.0000\n Li Li2 1.0 0.09373699999999999 0.677034 0.560883 1.0000\n Li Li3 1.0 0.6784649999999999 0.228669 0.561455 1.0000\n Li Li4 1.0 0.662506 0.100386 0.05839699999999999 1.0000\n Li Li5 1.0 0.09799400000000003 0.232916 0.0564 1.0000\n Li Li6 1.0 0.7765329999999999 0.906972 0.4434899999999999 1.0000\n Li Li7 1.0 0.22789400000000004 0.081279 0.559474 1.0000\n Li Li8 1.0 0.32565599999999995 0.903945 0.936227 1.0000\n Li Li9 1.0 0.6677860000000001 0.668372 0.111844 1.0000\n Li Li10 1.0 0.914292 0.313687 0.442401 1.0000\n Li Li11 1.0 0.7637890000000003 0.328499 0.934275 1.0000\n Li Li12 1.0 0.9858939999999998 0.961781 0.988787 1.0000\n V V1 1.0 0.566585 0.002462 0.252682 1.0000\n V V2 1.0 0.43612 0.999643 0.751669 1.0000\n V V3 1.0 0.9983430000000001 0.570013 0.7547009999999998 1.0000\n V V4 1.0 0.0039710000000000205 0.435422 0.246821 1.0000\n V V5 1.0 0.43263500000000005 0.568785 0.25303 1.0000\n V V6 1.0 0.564588 0.438201 0.74698 1.0000\n P P1 1.0 0.22771900000000003 0.686062 0.843239 1.0000\n P P2 1.0 0.087906 0.68099 0.345046 1.0000\n P P3 1.0 0.679815 0.233405 0.34135099999999996 1.0000\n P P4 1.0 0.335537 0.336381 0.127107 1.0000\n P P5 1.0 0.33383900000000005 0.331167 0.630457 1.0000\n P P6 1.0 0.687683 0.089289 0.842316 1.0000\n P P7 1.0 0.7713459999999999 0.910349 0.6608339999999998 1.0000\n P P8 1.0 0.08509600000000003 0.226775 0.843393 1.0000\n P P9 1.0 0.9116629999999998 0.781746 0.160726 1.0000\n P P10 1.0 0.229297 0.087092 0.342112 1.0000\n P P11 1.0 0.31579900000000005 0.910989 0.157135 1.0000\n P P12 1.0 0.671952 0.66224 0.369768 1.0000\n P P13 1.0 0.664625 0.668238 0.872294 1.0000\n P P14 1.0 0.3138889999999999 0.773287 0.658283 1.0000\n P P15 1.0 0.9132880000000001 0.321521 0.659059 1.0000\n P P16 1.0 0.7731670000000002 0.315915 0.155593 1.0000\n O O1 1.0 0.22955700000000007 0.758754 0.574743 1.0000\n O O2 1.0 0.250702 0.663616 0.338506 1.0000\n O O3 1.0 0.00494699999999998 0.793308 0.079094 1.0000\n O O4 1.0 0.08530599999999999 0.659942 0.836237 1.0000\n O O5 1.0 0.38187100000000007 0.531916 0.833107 1.0000\n O O6 1.0 0.32939799999999997 0.4890280000000001 0.168347 1.0000\n O O7 1.0 0.517145 0.376321 0.323358 1.0000\n O O8 1.0 0.767392 0.227416 0.068684 1.0000\n O O9 1.0 0.660158 0.259474 0.834125 1.0000\n O O10 1.0 0.18800999999999998 0.482606 0.669474 1.0000\n O O11 1.0 0.09785999999999997 0.521599 0.324858 1.0000\n O O12 1.0 0.489058 0.325815 0.667034 1.0000\n O O13 1.0 0.324613 0.344113 0.020627 1.0000\n O O14 1.0 0.335741 0.316615 0.524011 1.0000\n O O15 1.0 0.4874470000000001 0.189896 0.164666 1.0000\n O O16 1.0 0.08998600000000001 0.378776 0.832611 1.0000\n O O17 1.0 0.18680000000000002 0.330099 0.169332 1.0000\n O O18 1.0 0.6699990000000001 0.080301 0.341651 1.0000\n O O19 1.0 0.79493 0.00039999999999999926 0.750636 1.0000\n O O20 1.0 0.755725 0.0023980000000000004 0.57074 1.0000\n O O21 1.0 0.778515 0.018065 0.932912 1.0000\n O O22 1.0 0.532997 0.08663 0.835489 1.0000\n O O23 1.0 0.332306 0.182933 0.678135 1.0000\n O O24 1.0 0.7404179999999999 0.923769 0.159303 1.0000\n O O25 1.0 0.380913 0.097474 0.317562 1.0000\n O O26 1.0 0.083006 0.251857 0.338379 1.0000\n O O27 1.0 0.98437 0.799715 0.259015 1.0000\n O O28 1.0 0.998946 0.753237 0.436077 1.0000\n O O29 1.0 0.006195000000000013 0.243591 0.569806 1.0000\n O O30 1.0 0.921075 0.747768 0.660054 1.0000\n O O31 1.0 0.625181 0.894137 0.6794099999999998 1.0000\n O O32 1.0 0.249834 0.08046 0.8431 1.0000\n O O33 1.0 0.6738270000000002 0.813578 0.333361 1.0000\n O O34 1.0 0.48107899999999987 0.89277 0.17033499999999996 1.0000\n O O35 1.0 0.23036500000000001 0.004021 0.068885 1.0000\n O O36 1.0 0.246663 0.002435 0.4330879999999999 1.0000\n O O37 1.0 0.21182400000000004 0.9959719999999999 0.250735 1.0000\n O O38 1.0 0.338513 0.915922 0.656711 1.0000\n O O39 1.0 0.8055359999999999 0.67895 0.83088 1.0000\n O O40 1.0 0.899732 0.629775 0.164833 1.0000\n O O41 1.0 0.5071309999999999 0.813688 0.83339 1.0000\n O O42 1.0 0.6557479999999999 0.672458 0.980365 1.0000\n O O43 1.0 0.6783209999999998 0.647429 0.4754449999999999 1.0000\n O O44 1.0 0.5255149999999998 0.662177 0.321776 1.0000\n O O45 1.0 0.903226 0.480123 0.679189 1.0000\n O O46 1.0 0.818814 0.514963 0.321754 1.0000\n O O47 1.0 0.331511 0.74717 0.155291 1.0000\n O O48 1.0 0.212119 0.798867 0.755824 1.0000\n O O49 1.0 0.214788 0.777142 0.9343629999999999 1.0000\n O O50 1.0 0.475753 0.621376 0.6771989999999999 1.0000\n O O51 1.0 0.6744439999999999 0.513054 0.835503 1.0000\n O O52 1.0 0.6253340000000002 0.47954 0.166418 1.0000\n O O53 1.0 0.9211589999999998 0.333433 0.152701 1.0000\n O O54 1.0 0.99499 0.222574 0.931392 1.0000\n O O55 1.0 0.9981170000000001 0.208557 0.7495979999999999 1.0000\n O O56 1.0 0.747424 0.339563 0.65569 1.0000\n O O57 1.0 0.7565670000000001 0.24734999999999996 0.4310799999999999 1.0000\n O O58 1.0 0.7916149999999998 0.213166 0.250323 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V6P16O58Na\n_chemical_formula_sum \"Li12 V6 P16 O58 Na1\"\n_cell_length_a 9.793502\n_cell_length_b 9.81214705\n_cell_length_c 13.9753412\n_cell_angle_alpha 89.76570739\n_cell_angle_beta 89.74495204\n_cell_angle_gamma 60.22690322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23209500000000005 0.664149 0.060513 1.0000\n Li Li2 1.0 0.09373699999999999 0.677034 0.560883 1.0000\n Li Li3 1.0 0.6784649999999999 0.228669 0.561455 1.0000\n Li Li4 1.0 0.662506 0.100386 0.05839699999999999 1.0000\n Li Li5 1.0 0.09799400000000003 0.232916 0.0564 1.0000\n Li Li6 1.0 0.7765329999999999 0.906972 0.4434899999999999 1.0000\n Li Li7 1.0 0.22789400000000004 0.081279 0.559474 1.0000\n Li Li8 1.0 0.32565599999999995 0.903945 0.936227 1.0000\n Li Li9 1.0 0.6677860000000001 0.668372 0.111844 1.0000\n Li Li10 1.0 0.914292 0.313687 0.442401 1.0000\n Li Li11 1.0 0.7637890000000003 0.328499 0.934275 1.0000\n Li Li12 1.0 0.9858939999999998 0.961781 0.988787 1.0000\n V V1 1.0 0.566585 0.002462 0.252682 1.0000\n V V2 1.0 0.43612 0.999643 0.751669 1.0000\n V V3 1.0 0.9983430000000001 0.570013 0.7547009999999998 1.0000\n V V4 1.0 0.0039710000000000205 0.435422 0.246821 1.0000\n V V5 1.0 0.43263500000000005 0.568785 0.25303 1.0000\n V V6 1.0 0.564588 0.438201 0.74698 1.0000\n P P1 1.0 0.22771900000000003 0.686062 0.843239 1.0000\n P P2 1.0 0.087906 0.68099 0.345046 1.0000\n P P3 1.0 0.679815 0.233405 0.34135099999999996 1.0000\n P P4 1.0 0.335537 0.336381 0.127107 1.0000\n P P5 1.0 0.33383900000000005 0.331167 0.630457 1.0000\n P P6 1.0 0.687683 0.089289 0.842316 1.0000\n P P7 1.0 0.7713459999999999 0.910349 0.6608339999999998 1.0000\n P P8 1.0 0.08509600000000003 0.226775 0.843393 1.0000\n P P9 1.0 0.9116629999999998 0.781746 0.160726 1.0000\n P P10 1.0 0.229297 0.087092 0.342112 1.0000\n P P11 1.0 0.31579900000000005 0.910989 0.157135 1.0000\n P P12 1.0 0.671952 0.66224 0.369768 1.0000\n P P13 1.0 0.664625 0.668238 0.872294 1.0000\n P P14 1.0 0.3138889999999999 0.773287 0.658283 1.0000\n P P15 1.0 0.9132880000000001 0.321521 0.659059 1.0000\n P P16 1.0 0.7731670000000002 0.315915 0.155593 1.0000\n O O1 1.0 0.22955700000000007 0.758754 0.574743 1.0000\n O O2 1.0 0.250702 0.663616 0.338506 1.0000\n O O3 1.0 0.00494699999999998 0.793308 0.079094 1.0000\n O O4 1.0 0.08530599999999999 0.659942 0.836237 1.0000\n O O5 1.0 0.38187100000000007 0.531916 0.833107 1.0000\n O O6 1.0 0.32939799999999997 0.4890280000000001 0.168347 1.0000\n O O7 1.0 0.517145 0.376321 0.323358 1.0000\n O O8 1.0 0.767392 0.227416 0.068684 1.0000\n O O9 1.0 0.660158 0.259474 0.834125 1.0000\n O O10 1.0 0.18800999999999998 0.482606 0.669474 1.0000\n O O11 1.0 0.09785999999999997 0.521599 0.324858 1.0000\n O O12 1.0 0.489058 0.325815 0.667034 1.0000\n O O13 1.0 0.324613 0.344113 0.020627 1.0000\n O O14 1.0 0.335741 0.316615 0.524011 1.0000\n O O15 1.0 0.4874470000000001 0.189896 0.164666 1.0000\n O O16 1.0 0.08998600000000001 0.378776 0.832611 1.0000\n O O17 1.0 0.18680000000000002 0.330099 0.169332 1.0000\n O O18 1.0 0.6699990000000001 0.080301 0.341651 1.0000\n O O19 1.0 0.79493 0.00039999999999999926 0.750636 1.0000\n O O20 1.0 0.755725 0.0023980000000000004 0.57074 1.0000\n O O21 1.0 0.778515 0.018065 0.932912 1.0000\n O O22 1.0 0.532997 0.08663 0.835489 1.0000\n O O23 1.0 0.332306 0.182933 0.678135 1.0000\n O O24 1.0 0.7404179999999999 0.923769 0.159303 1.0000\n O O25 1.0 0.380913 0.097474 0.317562 1.0000\n O O26 1.0 0.083006 0.251857 0.338379 1.0000\n O O27 1.0 0.98437 0.799715 0.259015 1.0000\n O O28 1.0 0.998946 0.753237 0.436077 1.0000\n O O29 1.0 0.006195000000000013 0.243591 0.569806 1.0000\n O O30 1.0 0.921075 0.747768 0.660054 1.0000\n O O31 1.0 0.625181 0.894137 0.6794099999999998 1.0000\n O O32 1.0 0.249834 0.08046 0.8431 1.0000\n O O33 1.0 0.6738270000000002 0.813578 0.333361 1.0000\n O O34 1.0 0.48107899999999987 0.89277 0.17033499999999996 1.0000\n O O35 1.0 0.23036500000000001 0.004021 0.068885 1.0000\n O O36 1.0 0.246663 0.002435 0.4330879999999999 1.0000\n O O37 1.0 0.21182400000000004 0.9959719999999999 0.250735 1.0000\n O O38 1.0 0.338513 0.915922 0.656711 1.0000\n O O39 1.0 0.8055359999999999 0.67895 0.83088 1.0000\n O O40 1.0 0.899732 0.629775 0.164833 1.0000\n O O41 1.0 0.5071309999999999 0.813688 0.83339 1.0000\n O O42 1.0 0.6557479999999999 0.672458 0.980365 1.0000\n O O43 1.0 0.6783209999999998 0.647429 0.4754449999999999 1.0000\n O O44 1.0 0.5255149999999998 0.662177 0.321776 1.0000\n O O45 1.0 0.903226 0.480123 0.679189 1.0000\n O O46 1.0 0.818814 0.514963 0.321754 1.0000\n O O47 1.0 0.331511 0.74717 0.155291 1.0000\n O O48 1.0 0.212119 0.798867 0.755824 1.0000\n O O49 1.0 0.214788 0.777142 0.9343629999999999 1.0000\n O O50 1.0 0.475753 0.621376 0.6771989999999999 1.0000\n O O51 1.0 0.6744439999999999 0.513054 0.835503 1.0000\n O O52 1.0 0.6253340000000002 0.47954 0.166418 1.0000\n O O53 1.0 0.9211589999999998 0.333433 0.152701 1.0000\n O O54 1.0 0.99499 0.222574 0.931392 1.0000\n O O55 1.0 0.9981170000000001 0.208557 0.7495979999999999 1.0000\n O O56 1.0 0.747424 0.339563 0.65569 1.0000\n O O57 1.0 0.7565670000000001 0.24734999999999996 0.4310799999999999 1.0000\n O O58 1.0 0.7916149999999998 0.213166 0.250323 1.0000\n Na Na1 1.0 0.6685358500000002 0.7300074999999999 0.643247475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f5e1f32-b39c-4982-9b28-61186398943b", "mp_id": "mp-11726", "action_prompt": "Insert a Pb atom in the line between atoms at indices 25 and 2, and the inserted atom must be 4.03 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si8Ni18\n_chemical_formula_sum \"La2 Si8 Ni18\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si8Ni18Pb\n_chemical_formula_sum \"La2 Si8 Ni18 Pb1\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n Pb Pb1 1.0 0.327814768 0.5158058719999999 0.21522349200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f9284f4-b385-446d-a18d-98aedf2324da", "mp_id": "mp-540706", "action_prompt": "Insert a Es atom in the line between atoms at indices 29 and 16, and the inserted atom must be 1.32 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Nb8O22\n_chemical_formula_sum \"Na4 Nb8 O22\"\n_cell_length_a 12.94249259\n_cell_length_b 12.94249259\n_cell_length_c 12.94249272\n_cell_angle_alpha 28.209280090000004\n_cell_angle_beta 28.20928008999999\n_cell_angle_gamma 28.20927979\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8324650000000001 0.8324649999999999 0.832465 1.0000\n Na Na2 1.0 0.667535 0.667535 0.667535 1.0000\n Na Na3 1.0 0.167535 0.167535 0.167535 1.0000\n Na Na4 1.0 0.33246499999999996 0.332465 0.332465 1.0000\n Nb Nb1 1.0 0.24999999999999992 0.612787 0.8872130000000001 1.0000\n Nb Nb2 1.0 0.8872130000000001 0.25 0.612787 1.0000\n Nb Nb3 1.0 0.75 0.38721299999999986 0.112787 1.0000\n Nb Nb4 1.0 0.11278699999999992 0.75 0.3872129999999999 1.0000\n Nb Nb5 1.0 0.6127869999999999 0.887213 0.25 1.0000\n Nb Nb6 1.0 0.3872129999999999 0.11278699999999997 0.75 1.0000\n Nb Nb7 1.0 0.0 0.0 0.0 1.0000\n Nb Nb8 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.24497800000000014 0.722836 0.937156 1.0000\n O O2 1.0 0.7771640000000003 0.2550219999999999 0.562844 1.0000\n O O3 1.0 0.7550220000000001 0.27716399999999997 0.062844 1.0000\n O O4 1.0 0.22283599999999998 0.744978 0.43715599999999993 1.0000\n O O5 1.0 0.2550220000000002 0.562844 0.777164 1.0000\n O O6 1.0 0.9371559999999999 0.244978 0.722836 1.0000\n O O7 1.0 0.7449779999999991 0.437156 0.22283600000000003 1.0000\n O O8 1.0 0.06284400000000007 0.755022 0.277164 1.0000\n O O9 1.0 0.7228359999999998 0.937156 0.244978 1.0000\n O O10 1.0 0.562844 0.7771639999999999 0.255022 1.0000\n O O11 1.0 0.2771640000000001 0.06284400000000002 0.7550219999999999 1.0000\n O O12 1.0 0.43715600000000004 0.22283599999999995 0.7449780000000001 1.0000\n O O13 1.0 0.49688299999999996 0.25 0.003117 1.0000\n O O14 1.0 0.25000000000000006 0.0031170000000000217 0.49688299999999996 1.0000\n O O15 1.0 0.5031169999999997 0.75 0.996883 1.0000\n O O16 1.0 0.7499999999999998 0.996883 0.503117 1.0000\n O O17 1.0 0.904798 0.904798 0.904798 1.0000\n O O18 1.0 0.595202 0.595202 0.595202 1.0000\n O O19 1.0 0.09520199999999998 0.095202 0.095202 1.0000\n O O20 1.0 0.4047980000000001 0.404798 0.404798 1.0000\n O O21 1.0 0.0031170000000000026 0.496883 0.25 1.0000\n O O22 1.0 0.9968829999999999 0.5031170000000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Nb8O22Es\n_chemical_formula_sum \"Na4 Nb8 O22 Es1\"\n_cell_length_a 12.94249259\n_cell_length_b 12.94249259\n_cell_length_c 12.94249272\n_cell_angle_alpha 28.209280090000004\n_cell_angle_beta 28.20928008999999\n_cell_angle_gamma 28.20927979\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8324650000000001 0.8324649999999999 0.832465 1.0000\n Na Na2 1.0 0.667535 0.667535 0.667535 1.0000\n Na Na3 1.0 0.167535 0.167535 0.167535 1.0000\n Na Na4 1.0 0.33246499999999996 0.332465 0.332465 1.0000\n Nb Nb1 1.0 0.24999999999999992 0.612787 0.8872130000000001 1.0000\n Nb Nb2 1.0 0.8872130000000001 0.25 0.612787 1.0000\n Nb Nb3 1.0 0.75 0.38721299999999986 0.112787 1.0000\n Nb Nb4 1.0 0.11278699999999992 0.75 0.3872129999999999 1.0000\n Nb Nb5 1.0 0.6127869999999999 0.887213 0.25 1.0000\n Nb Nb6 1.0 0.3872129999999999 0.11278699999999997 0.75 1.0000\n Nb Nb7 1.0 0.0 0.0 0.0 1.0000\n Nb Nb8 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.24497800000000014 0.722836 0.937156 1.0000\n O O2 1.0 0.7771640000000003 0.2550219999999999 0.562844 1.0000\n O O3 1.0 0.7550220000000001 0.27716399999999997 0.062844 1.0000\n O O4 1.0 0.22283599999999998 0.744978 0.43715599999999993 1.0000\n O O5 1.0 0.2550220000000002 0.562844 0.777164 1.0000\n O O6 1.0 0.9371559999999999 0.244978 0.722836 1.0000\n O O7 1.0 0.7449779999999991 0.437156 0.22283600000000003 1.0000\n O O8 1.0 0.06284400000000007 0.755022 0.277164 1.0000\n O O9 1.0 0.7228359999999998 0.937156 0.244978 1.0000\n O O10 1.0 0.562844 0.7771639999999999 0.255022 1.0000\n O O11 1.0 0.2771640000000001 0.06284400000000002 0.7550219999999999 1.0000\n O O12 1.0 0.43715600000000004 0.22283599999999995 0.7449780000000001 1.0000\n O O13 1.0 0.49688299999999996 0.25 0.003117 1.0000\n O O14 1.0 0.25000000000000006 0.0031170000000000217 0.49688299999999996 1.0000\n O O15 1.0 0.5031169999999997 0.75 0.996883 1.0000\n O O16 1.0 0.7499999999999998 0.996883 0.503117 1.0000\n O O17 1.0 0.904798 0.904798 0.904798 1.0000\n O O18 1.0 0.595202 0.595202 0.595202 1.0000\n O O19 1.0 0.09520199999999998 0.095202 0.095202 1.0000\n O O20 1.0 0.4047980000000001 0.404798 0.404798 1.0000\n O O21 1.0 0.0031170000000000026 0.496883 0.25 1.0000\n O O22 1.0 0.9968829999999999 0.5031170000000001 0.75 1.0000\n Es Es1 1.0 0.44007992 0.580446752 0.678176672 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22efcecc-1b13-4346-b54e-8d888c1d221d", "mp_id": "mp-1198574", "action_prompt": "Insert a U atom in the line between atoms at indices 48 and 16, and the inserted atom must be 0.40 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24\"\n_cell_length_a 7.86321414\n_cell_length_b 13.73812786\n_cell_length_c 7.37876697\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71673974 0.66354984 0.7615653100000004 1.0000\n Mg Mg2 1.0 0.7832602599999997 0.33645016 0.26156531000000016 1.0000\n Mg Mg3 1.0 0.28326026 0.16354984 0.73843469 1.0000\n Mg Mg4 1.0 0.2167397399999999 0.83645016 0.2384346900000001 1.0000\n H H1 1.0 0.42281413999999984 0.68947009 0.47068641000000006 1.0000\n H H2 1.0 0.07718586 0.31052991 0.9706864100000003 1.0000\n H H3 1.0 0.5771858299999997 0.18947009 0.02931359000000001 1.0000\n H H4 1.0 0.9228141699999997 0.81052991 0.52931359 1.0000\n H H5 1.0 0.00494043 0.7145221300000001 0.00413992 1.0000\n H H6 1.0 0.49505957999999983 0.28547787 0.5041399300000002 1.0000\n H H7 1.0 0.9950595499999997 0.21452213 0.49586007000000015 1.0000\n H H8 1.0 0.50494045 0.78547787 0.9958600700000003 1.0000\n H H9 1.0 0.8265096899999999 0.52052733 0.4749237700000002 1.0000\n H H10 1.0 0.67349031 0.47947267 0.97492377 1.0000\n H H11 1.0 0.17349030999999993 0.020527330000000003 0.025076230000000012 1.0000\n H H12 1.0 0.32650969 0.9794726700000002 0.52507623 1.0000\n H H13 1.0 0.5601379899999996 0.97925263 0.7878179100000003 1.0000\n H H14 1.0 0.93986201 0.02074738 0.2878179100000002 1.0000\n H H15 1.0 0.4398620099999999 0.47925263 0.7121820900000002 1.0000\n H H16 1.0 0.06013798999999998 0.52074737 0.21218209 1.0000\n H H17 1.0 0.7209497399999997 0.89642362 0.8023273500000003 1.0000\n H H18 1.0 0.77905026 0.10357638 0.30232735 1.0000\n H H19 1.0 0.27905025999999983 0.39642362 0.6976726500000003 1.0000\n H H20 1.0 0.22094973999999992 0.60357638 0.19767265 1.0000\n H H21 1.0 0.69304292 0.9624614700000002 0.6081046900000003 1.0000\n H H22 1.0 0.8069570799999997 0.03753852 0.10810469000000004 1.0000\n H H23 1.0 0.30695708 0.46246147 0.8918953100000003 1.0000\n H H24 1.0 0.19304291999999992 0.53753853 0.39189531000000005 1.0000\n H H25 1.0 0.90678868 0.03527621 0.7838120200000003 1.0000\n H H26 1.0 0.5932113199999997 0.96472377 0.28381202 1.0000\n H H27 1.0 0.09321132 0.53527623 0.7161879800000003 1.0000\n H H28 1.0 0.40678867999999985 0.4647238 0.21618798000000003 1.0000\n H H29 1.0 0.7370732499999997 0.10292687 0.78793716 1.0000\n H H30 1.0 0.7629267499999997 0.89707314 0.28793716000000014 1.0000\n H H31 1.0 0.26292675 0.60292686 0.71206284 1.0000\n H H32 1.0 0.23707324999999993 0.39707314 0.21206284000000009 1.0000\n C C1 1.0 0.4791458499999998 0.76200991 0.4963901100000001 1.0000\n C C2 1.0 0.020854149999999988 0.23799009 0.9963901100000003 1.0000\n C C3 1.0 0.5208541499999997 0.26200991 0.0036098900000000006 1.0000\n C C4 1.0 0.97914585 0.73799009 0.50360989 1.0000\n C C5 1.0 0.9389201999999996 0.78489061 0.99514903 1.0000\n C C6 1.0 0.5610797999999997 0.21510939 0.49514903000000016 1.0000\n C C7 1.0 0.06107982999999998 0.28489061 0.50485097 1.0000\n C C8 1.0 0.43892017 0.71510939 0.00485098 1.0000\n C C9 1.0 0.6949471799999997 0.49792125000000004 0.50325388 1.0000\n C C10 1.0 0.80505282 0.50207878 0.003253880000000001 1.0000\n C C11 1.0 0.30505281999999984 0.99792122 0.9967461200000003 1.0000\n C C12 1.0 0.19494717999999991 0.00207875 0.4967461200000002 1.0000\n N N1 1.0 0.6847485399999996 0.96359711 0.7490147300000002 1.0000\n N N2 1.0 0.8152514599999997 0.03640291 0.24901473 1.0000\n N N3 1.0 0.31525146 0.46359708 0.7509852700000004 1.0000\n N N4 1.0 0.18474854 0.53640289 0.25098527000000004 1.0000\n N N5 1.0 0.78601463 0.03885633 0.8341615 1.0000\n N N6 1.0 0.7139853699999996 0.9611437 0.33416150000000017 1.0000\n N N7 1.0 0.21398536999999992 0.5388563 0.6658385000000003 1.0000\n N N8 1.0 0.28601463 0.46114367 0.16583850000000008 1.0000\n O O1 1.0 0.5960560199999997 0.76783927 0.6122505600000002 1.0000\n O O2 1.0 0.90394398 0.23216073 0.11225056000000004 1.0000\n O O3 1.0 0.4039439799999999 0.26783927 0.8877494400000003 1.0000\n O O4 1.0 0.09605601999999996 0.73216073 0.38774944000000017 1.0000\n O O5 1.0 0.42205183999999984 0.83285935 0.40750285 1.0000\n O O6 1.0 0.07794816 0.16714065 0.9075028200000004 1.0000\n O O7 1.0 0.57794819 0.33285934999999994 0.09249715000000003 1.0000\n O O8 1.0 0.9220518099999997 0.66714065 0.5924971800000001 1.0000\n O O9 1.0 0.80254099 0.7867211900000001 0.9034113900000004 1.0000\n O O10 1.0 0.6974590099999997 0.21327881 0.4034113900000001 1.0000\n O O11 1.0 0.1974590099999999 0.28672119 0.5965886100000003 1.0000\n O O12 1.0 0.30254098999999984 0.71327881 0.09658862000000004 1.0000\n O O13 1.0 0.0024336199999999988 0.8569834299999999 0.075653 1.0000\n O O14 1.0 0.49756638999999986 0.14301657 0.5756529700000004 1.0000\n O O15 1.0 0.9975663899999997 0.35698343 0.42434700000000014 1.0000\n O O16 1.0 0.50243361 0.64301657 0.9243470300000001 1.0000\n O O17 1.0 0.61450631 0.54600732 0.6222556700000004 1.0000\n O O18 1.0 0.8854936899999997 0.45399268 0.12225567000000004 1.0000\n O O19 1.0 0.38549368999999983 0.04600732 0.8777443300000003 1.0000\n O O20 1.0 0.11450630999999996 0.95399268 0.37774433 1.0000\n O O21 1.0 0.63351086 0.42719931 0.41765963000000017 1.0000\n O O22 1.0 0.8664891399999997 0.57280066 0.9176596300000001 1.0000\n O O23 1.0 0.3664891399999998 0.92719934 0.08234037 1.0000\n O O24 1.0 0.13351085999999993 0.07280069 0.5823403700000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24U\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24 U1\"\n_cell_length_a 7.86321414\n_cell_length_b 13.73812786\n_cell_length_c 7.37876697\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71673974 0.66354984 0.7615653100000004 1.0000\n Mg Mg2 1.0 0.7832602599999997 0.33645016 0.26156531000000016 1.0000\n Mg Mg3 1.0 0.28326026 0.16354984 0.73843469 1.0000\n Mg Mg4 1.0 0.2167397399999999 0.83645016 0.2384346900000001 1.0000\n H H1 1.0 0.42281413999999984 0.68947009 0.47068641000000006 1.0000\n H H2 1.0 0.07718586 0.31052991 0.9706864100000003 1.0000\n H H3 1.0 0.5771858299999997 0.18947009 0.02931359000000001 1.0000\n H H4 1.0 0.9228141699999997 0.81052991 0.52931359 1.0000\n H H5 1.0 0.00494043 0.7145221300000001 0.00413992 1.0000\n H H6 1.0 0.49505957999999983 0.28547787 0.5041399300000002 1.0000\n H H7 1.0 0.9950595499999997 0.21452213 0.49586007000000015 1.0000\n H H8 1.0 0.50494045 0.78547787 0.9958600700000003 1.0000\n H H9 1.0 0.8265096899999999 0.52052733 0.4749237700000002 1.0000\n H H10 1.0 0.67349031 0.47947267 0.97492377 1.0000\n H H11 1.0 0.17349030999999993 0.020527330000000003 0.025076230000000012 1.0000\n H H12 1.0 0.32650969 0.9794726700000002 0.52507623 1.0000\n H H13 1.0 0.5601379899999996 0.97925263 0.7878179100000003 1.0000\n H H14 1.0 0.93986201 0.02074738 0.2878179100000002 1.0000\n H H15 1.0 0.4398620099999999 0.47925263 0.7121820900000002 1.0000\n H H16 1.0 0.06013798999999998 0.52074737 0.21218209 1.0000\n H H17 1.0 0.7209497399999997 0.89642362 0.8023273500000003 1.0000\n H H18 1.0 0.77905026 0.10357638 0.30232735 1.0000\n H H19 1.0 0.27905025999999983 0.39642362 0.6976726500000003 1.0000\n H H20 1.0 0.22094973999999992 0.60357638 0.19767265 1.0000\n H H21 1.0 0.69304292 0.9624614700000002 0.6081046900000003 1.0000\n H H22 1.0 0.8069570799999997 0.03753852 0.10810469000000004 1.0000\n H H23 1.0 0.30695708 0.46246147 0.8918953100000003 1.0000\n H H24 1.0 0.19304291999999992 0.53753853 0.39189531000000005 1.0000\n H H25 1.0 0.90678868 0.03527621 0.7838120200000003 1.0000\n H H26 1.0 0.5932113199999997 0.96472377 0.28381202 1.0000\n H H27 1.0 0.09321132 0.53527623 0.7161879800000003 1.0000\n H H28 1.0 0.40678867999999985 0.4647238 0.21618798000000003 1.0000\n H H29 1.0 0.7370732499999997 0.10292687 0.78793716 1.0000\n H H30 1.0 0.7629267499999997 0.89707314 0.28793716000000014 1.0000\n H H31 1.0 0.26292675 0.60292686 0.71206284 1.0000\n H H32 1.0 0.23707324999999993 0.39707314 0.21206284000000009 1.0000\n C C1 1.0 0.4791458499999998 0.76200991 0.4963901100000001 1.0000\n C C2 1.0 0.020854149999999988 0.23799009 0.9963901100000003 1.0000\n C C3 1.0 0.5208541499999997 0.26200991 0.0036098900000000006 1.0000\n C C4 1.0 0.97914585 0.73799009 0.50360989 1.0000\n C C5 1.0 0.9389201999999996 0.78489061 0.99514903 1.0000\n C C6 1.0 0.5610797999999997 0.21510939 0.49514903000000016 1.0000\n C C7 1.0 0.06107982999999998 0.28489061 0.50485097 1.0000\n C C8 1.0 0.43892017 0.71510939 0.00485098 1.0000\n C C9 1.0 0.6949471799999997 0.49792125000000004 0.50325388 1.0000\n C C10 1.0 0.80505282 0.50207878 0.003253880000000001 1.0000\n C C11 1.0 0.30505281999999984 0.99792122 0.9967461200000003 1.0000\n C C12 1.0 0.19494717999999991 0.00207875 0.4967461200000002 1.0000\n N N1 1.0 0.6847485399999996 0.96359711 0.7490147300000002 1.0000\n N N2 1.0 0.8152514599999997 0.03640291 0.24901473 1.0000\n N N3 1.0 0.31525146 0.46359708 0.7509852700000004 1.0000\n N N4 1.0 0.18474854 0.53640289 0.25098527000000004 1.0000\n N N5 1.0 0.78601463 0.03885633 0.8341615 1.0000\n N N6 1.0 0.7139853699999996 0.9611437 0.33416150000000017 1.0000\n N N7 1.0 0.21398536999999992 0.5388563 0.6658385000000003 1.0000\n N N8 1.0 0.28601463 0.46114367 0.16583850000000008 1.0000\n O O1 1.0 0.5960560199999997 0.76783927 0.6122505600000002 1.0000\n O O2 1.0 0.90394398 0.23216073 0.11225056000000004 1.0000\n O O3 1.0 0.4039439799999999 0.26783927 0.8877494400000003 1.0000\n O O4 1.0 0.09605601999999996 0.73216073 0.38774944000000017 1.0000\n O O5 1.0 0.42205183999999984 0.83285935 0.40750285 1.0000\n O O6 1.0 0.07794816 0.16714065 0.9075028200000004 1.0000\n O O7 1.0 0.57794819 0.33285934999999994 0.09249715000000003 1.0000\n O O8 1.0 0.9220518099999997 0.66714065 0.5924971800000001 1.0000\n O O9 1.0 0.80254099 0.7867211900000001 0.9034113900000004 1.0000\n O O10 1.0 0.6974590099999997 0.21327881 0.4034113900000001 1.0000\n O O11 1.0 0.1974590099999999 0.28672119 0.5965886100000003 1.0000\n O O12 1.0 0.30254098999999984 0.71327881 0.09658862000000004 1.0000\n O O13 1.0 0.0024336199999999988 0.8569834299999999 0.075653 1.0000\n O O14 1.0 0.49756638999999986 0.14301657 0.5756529700000004 1.0000\n O O15 1.0 0.9975663899999997 0.35698343 0.42434700000000014 1.0000\n O O16 1.0 0.50243361 0.64301657 0.9243470300000001 1.0000\n O O17 1.0 0.61450631 0.54600732 0.6222556700000004 1.0000\n O O18 1.0 0.8854936899999997 0.45399268 0.12225567000000004 1.0000\n O O19 1.0 0.38549368999999983 0.04600732 0.8777443300000003 1.0000\n O O20 1.0 0.11450630999999996 0.95399268 0.37774433 1.0000\n O O21 1.0 0.63351086 0.42719931 0.41765963000000017 1.0000\n O O22 1.0 0.8664891399999997 0.57280066 0.9176596300000001 1.0000\n O O23 1.0 0.3664891399999998 0.92719934 0.08234037 1.0000\n O O24 1.0 0.13351085999999993 0.07280069 0.5823403700000004 1.0000\n U U1 1.0 0.6370226993499997 0.96959317416 0.7638763479400003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef8831bf-50a5-45c2-8a95-0dfb30799852", "mp_id": "mp-1028135", "action_prompt": "Insert a Ti atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.03 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg14Bi\n_chemical_formula_sum \"Ca1 Mg14 Bi1\"\n_cell_length_a 6.57699513\n_cell_length_b 6.40011836\n_cell_length_c 10.55966491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.11430116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16483587000000008 0.33241744 0.125 1.0000\n Mg Mg1 1.0 0.16549917000000006 0.3327490799999999 0.625 1.0000\n Mg Mg2 1.0 0.16452313000000002 0.8322610599999999 0.625 1.0000\n Mg Mg3 1.0 0.6659160900000002 0.33012583 0.125 1.0000\n Mg Mg4 1.0 0.66666586 0.33426578 0.625 1.0000\n Mg Mg5 1.0 0.6659160900000001 0.8357892599999998 0.125 1.0000\n Mg Mg6 1.0 0.66666586 0.83239908 0.625 1.0000\n Mg Mg7 1.0 0.33806424 0.16971077 0.38472678 1.0000\n Mg Mg8 1.0 0.33806424 0.16971077 0.8652732200000001 1.0000\n Mg Mg9 1.0 0.33806424 0.66835447 0.38472678 1.0000\n Mg Mg10 1.0 0.33806424 0.66835447 0.8652732200000001 1.0000\n Mg Mg11 1.0 0.8296897200000002 0.16484535999999997 0.38107087 1.0000\n Mg Mg12 1.0 0.8296897200000002 0.16484535999999997 0.8689291300000002 1.0000\n Mg Mg13 1.0 0.82820338 0.66410219 0.37697706 1.0000\n Mg Mg14 1.0 0.82820338 0.66410219 0.8730229400000001 1.0000\n Bi Bi1 1.0 0.17193481000000005 0.8359669 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg14BiTi\n_chemical_formula_sum \"Ca1 Mg14 Bi1 Ti1\"\n_cell_length_a 6.57699513\n_cell_length_b 6.40011836\n_cell_length_c 10.55966491\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.11430116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16483587000000008 0.33241744 0.125 1.0000\n Mg Mg1 1.0 0.16549917000000006 0.3327490799999999 0.625 1.0000\n Mg Mg2 1.0 0.16452313000000002 0.8322610599999999 0.625 1.0000\n Mg Mg3 1.0 0.6659160900000002 0.33012583 0.125 1.0000\n Mg Mg4 1.0 0.66666586 0.33426578 0.625 1.0000\n Mg Mg5 1.0 0.6659160900000001 0.8357892599999998 0.125 1.0000\n Mg Mg6 1.0 0.66666586 0.83239908 0.625 1.0000\n Mg Mg7 1.0 0.33806424 0.16971077 0.38472678 1.0000\n Mg Mg8 1.0 0.33806424 0.16971077 0.8652732200000001 1.0000\n Mg Mg9 1.0 0.33806424 0.66835447 0.38472678 1.0000\n Mg Mg10 1.0 0.33806424 0.66835447 0.8652732200000001 1.0000\n Mg Mg11 1.0 0.8296897200000002 0.16484535999999997 0.38107087 1.0000\n Mg Mg12 1.0 0.8296897200000002 0.16484535999999997 0.8689291300000002 1.0000\n Mg Mg13 1.0 0.82820338 0.66410219 0.37697706 1.0000\n Mg Mg14 1.0 0.82820338 0.66410219 0.8730229400000001 1.0000\n Bi Bi1 1.0 0.17193481000000005 0.8359669 0.125 1.0000\n Ti Ti1 1.0 0.33806424 0.66835447 0.76772229268 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cc90adc-8814-45ae-9cdf-e5774a850c1e", "mp_id": "mp-1210644", "action_prompt": "Insert a Ce atom in the line between atoms at indices 24 and 23, and the inserted atom must be 1.16 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2Hf2O28\n_chemical_formula_sum \"Nd2 Hf2 O28\"\n_cell_length_a 7.62017441\n_cell_length_b 7.620174410000001\n_cell_length_c 7.62017441\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.7499999999999991 0.75 0.75 1.0000\n Hf Hf1 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n O O1 1.0 0.875 0.875 0.875 1.0000\n O O2 1.0 0.37500000000000017 0.875 0.875 1.0000\n O O3 1.0 0.875 0.3750000000000002 0.875 1.0000\n O O4 1.0 0.875 0.875 0.375 1.0000\n O O5 1.0 0.5170040000000002 0.517004 0.180902 1.0000\n O O6 1.0 0.785091 0.180902 0.517004 1.0000\n O O7 1.0 0.180902 0.785091 0.517004 1.0000\n O O8 1.0 0.517004 0.180902 0.517004 1.0000\n O O9 1.0 0.9649089999999999 0.23299600000000004 0.569098 1.0000\n O O10 1.0 0.23299599999999993 0.23299600000000004 0.569098 1.0000\n O O11 1.0 0.5170040000000001 0.517004 0.785091 1.0000\n O O12 1.0 0.18090199999999998 0.517004 0.785091 1.0000\n O O13 1.0 0.23299599999999993 0.569098 0.23299600000000004 1.0000\n O O14 1.0 0.964909 0.569098 0.23299600000000004 1.0000\n O O15 1.0 0.785091 0.517004 0.180902 1.0000\n O O16 1.0 0.23299599999999987 0.9649090000000002 0.23299600000000004 1.0000\n O O17 1.0 0.5690979999999999 0.9649090000000002 0.23299600000000004 1.0000\n O O18 1.0 0.5170040000000001 0.785091 0.517004 1.0000\n O O19 1.0 0.5690979999999999 0.23299600000000006 0.9649090000000001 1.0000\n O O20 1.0 0.23299599999999993 0.23299600000000006 0.9649090000000001 1.0000\n O O21 1.0 0.18090199999999992 0.5170040000000002 0.517004 1.0000\n O O22 1.0 0.517004 0.180902 0.785091 1.0000\n O O23 1.0 0.7850909999999999 0.5170040000000002 0.517004 1.0000\n O O24 1.0 0.517004 0.785091 0.180902 1.0000\n O O25 1.0 0.23299599999999981 0.5690980000000001 0.9649090000000001 1.0000\n O O26 1.0 0.569098 0.232996 0.23299600000000004 1.0000\n O O27 1.0 0.23299599999999976 0.9649090000000002 0.569098 1.0000\n O O28 1.0 0.9649089999999999 0.232996 0.23299600000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2Hf2O28Ce\n_chemical_formula_sum \"Nd2 Hf2 O28 Ce1\"\n_cell_length_a 7.62017441\n_cell_length_b 7.620174410000001\n_cell_length_c 7.62017441\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.7499999999999991 0.75 0.75 1.0000\n Hf Hf1 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n Hf Hf2 1.0 0.24999999999999992 0.25000000000000006 0.25 1.0000\n O O1 1.0 0.875 0.875 0.875 1.0000\n O O2 1.0 0.37500000000000017 0.875 0.875 1.0000\n O O3 1.0 0.875 0.3750000000000002 0.875 1.0000\n O O4 1.0 0.875 0.875 0.375 1.0000\n O O5 1.0 0.5170040000000002 0.517004 0.180902 1.0000\n O O6 1.0 0.785091 0.180902 0.517004 1.0000\n O O7 1.0 0.180902 0.785091 0.517004 1.0000\n O O8 1.0 0.517004 0.180902 0.517004 1.0000\n O O9 1.0 0.9649089999999999 0.23299600000000004 0.569098 1.0000\n O O10 1.0 0.23299599999999993 0.23299600000000004 0.569098 1.0000\n O O11 1.0 0.5170040000000001 0.517004 0.785091 1.0000\n O O12 1.0 0.18090199999999998 0.517004 0.785091 1.0000\n O O13 1.0 0.23299599999999993 0.569098 0.23299600000000004 1.0000\n O O14 1.0 0.964909 0.569098 0.23299600000000004 1.0000\n O O15 1.0 0.785091 0.517004 0.180902 1.0000\n O O16 1.0 0.23299599999999987 0.9649090000000002 0.23299600000000004 1.0000\n O O17 1.0 0.5690979999999999 0.9649090000000002 0.23299600000000004 1.0000\n O O18 1.0 0.5170040000000001 0.785091 0.517004 1.0000\n O O19 1.0 0.5690979999999999 0.23299600000000006 0.9649090000000001 1.0000\n O O20 1.0 0.23299599999999993 0.23299600000000006 0.9649090000000001 1.0000\n O O21 1.0 0.18090199999999992 0.5170040000000002 0.517004 1.0000\n O O22 1.0 0.517004 0.180902 0.785091 1.0000\n O O23 1.0 0.7850909999999999 0.5170040000000002 0.517004 1.0000\n O O24 1.0 0.517004 0.785091 0.180902 1.0000\n O O25 1.0 0.23299599999999981 0.5690980000000001 0.9649090000000001 1.0000\n O O26 1.0 0.569098 0.232996 0.23299600000000004 1.0000\n O O27 1.0 0.23299599999999976 0.9649090000000002 0.569098 1.0000\n O O28 1.0 0.9649089999999999 0.232996 0.23299600000000004 1.0000\n Ce Ce1 1.0 0.20033306199999995 0.4110690160000002 0.684072565 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e01c040-2adc-4aa5-92c2-ef1fd081acca", "mp_id": "mp-1219537", "action_prompt": "Insert a Ds atom in the line between atoms at indices 16 and 31, and the inserted atom must be 2.50 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc3Ga16Fe20\n_chemical_formula_sum \"Sc3 Ga16 Fe20\"\n_cell_length_a 5.013486\n_cell_length_b 6.50179875\n_cell_length_c 18.24321775\n_cell_angle_alpha 93.86234432\n_cell_angle_beta 82.10218078\n_cell_angle_gamma 112.67764555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0010519999999999373 0.99787 0.9957660000000002 1.0000\n Sc Sc2 1.0 0.334344 0.005172999999999997 0.336485 1.0000\n Sc Sc3 1.0 0.6692600000000001 0.004036999999999999 0.665519 1.0000\n Ga Ga1 1.0 0.560037 0.339838 0.21976600000000002 1.0000\n Ga Ga2 1.0 0.890424 0.336218 0.555369 1.0000\n Ga Ga3 1.0 0.22379499999999997 0.335667 0.888076 1.0000\n Ga Ga4 1.0 0.772975 0.660121 0.114172 1.0000\n Ga Ga5 1.0 0.10264700000000002 0.653697 0.4484020000000001 1.0000\n Ga Ga6 1.0 0.43627300000000035 0.654176 0.781628 1.0000\n Ga Ga7 1.0 0.105863 0.319555 0.107829 1.0000\n Ga Ga8 1.0 0.439233 0.325929 0.447463 1.0000\n Ga Ga9 1.0 0.771294 0.32306 0.78047 1.0000\n Ga Ga10 1.0 0.22501199999999996 0.677518 0.227495 1.0000\n Ga Ga11 1.0 0.5493780000000001 0.657939 0.559184 1.0000\n Ga Ga12 1.0 0.8825370000000006 0.655978 0.890904 1.0000\n Ga Ga13 1.0 0.383938 0.825943 0.05806700000000001 1.0000\n Ga Ga14 1.0 0.714994 0.822752 0.392764 1.0000\n Ga Ga15 1.0 0.0491100000000001 0.82342 0.725201 1.0000\n Ga Ga16 1.0 0.9501040000000001 0.17500799999999997 0.2748 1.0000\n Fe Fe1 1.0 0.16666499999999987 0.9988769999999999 0.166719 1.0000\n Fe Fe2 1.0 0.4958510000000001 0.993261 0.502244 1.0000\n Fe Fe3 1.0 0.8306309999999998 0.992347 0.8345740000000001 1.0000\n Fe Fe4 1.0 0.665494 0.9988769999999999 0.166719 1.0000\n Fe Fe5 1.0 0.9951670000000001 0.993261 0.502244 1.0000\n Fe Fe6 1.0 0.32714099999999996 0.992347 0.8345740000000001 1.0000\n Fe Fe7 1.0 0.9969920000000001 0.497353 0.001207 1.0000\n Fe Fe8 1.0 0.33277000000000007 0.496898 0.334831 1.0000\n Fe Fe9 1.0 0.663904 0.49402 0.669311 1.0000\n Fe Fe10 1.0 0.499154 0.497353 0.001207 1.0000\n Fe Fe11 1.0 0.829296 0.496898 0.334831 1.0000\n Fe Fe12 1.0 0.16080600000000003 0.49402 0.669311 1.0000\n Fe Fe13 1.0 0.319253 0.229091 0.590584 1.0000\n Fe Fe14 1.0 0.652111 0.22701399999999994 0.9227920000000001 1.0000\n Fe Fe15 1.0 0.7505790000000001 0.753629 0.252471 1.0000\n Fe Fe16 1.0 0.088666 0.764455 0.587121 1.0000\n Fe Fe17 1.0 0.42236 0.764794 0.9200750000000001 1.0000\n Fe Fe18 1.0 0.581469 0.2426 0.079661 1.0000\n Fe Fe19 1.0 0.9128170000000004 0.24038899999999994 0.414757 1.0000\n Fe Fe20 1.0 0.246605 0.23861499999999997 0.745406 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc3Ga16Fe20Ds\n_chemical_formula_sum \"Sc3 Ga16 Fe20 Ds1\"\n_cell_length_a 5.013486\n_cell_length_b 6.50179875\n_cell_length_c 18.24321775\n_cell_angle_alpha 93.86234432\n_cell_angle_beta 82.10218078\n_cell_angle_gamma 112.67764555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0010519999999999373 0.99787 0.9957660000000002 1.0000\n Sc Sc2 1.0 0.334344 0.005172999999999997 0.336485 1.0000\n Sc Sc3 1.0 0.6692600000000001 0.004036999999999999 0.665519 1.0000\n Ga Ga1 1.0 0.560037 0.339838 0.21976600000000002 1.0000\n Ga Ga2 1.0 0.890424 0.336218 0.555369 1.0000\n Ga Ga3 1.0 0.22379499999999997 0.335667 0.888076 1.0000\n Ga Ga4 1.0 0.772975 0.660121 0.114172 1.0000\n Ga Ga5 1.0 0.10264700000000002 0.653697 0.4484020000000001 1.0000\n Ga Ga6 1.0 0.43627300000000035 0.654176 0.781628 1.0000\n Ga Ga7 1.0 0.105863 0.319555 0.107829 1.0000\n Ga Ga8 1.0 0.439233 0.325929 0.447463 1.0000\n Ga Ga9 1.0 0.771294 0.32306 0.78047 1.0000\n Ga Ga10 1.0 0.22501199999999996 0.677518 0.227495 1.0000\n Ga Ga11 1.0 0.5493780000000001 0.657939 0.559184 1.0000\n Ga Ga12 1.0 0.8825370000000006 0.655978 0.890904 1.0000\n Ga Ga13 1.0 0.383938 0.825943 0.05806700000000001 1.0000\n Ga Ga14 1.0 0.714994 0.822752 0.392764 1.0000\n Ga Ga15 1.0 0.0491100000000001 0.82342 0.725201 1.0000\n Ga Ga16 1.0 0.9501040000000001 0.17500799999999997 0.2748 1.0000\n Fe Fe1 1.0 0.16666499999999987 0.9988769999999999 0.166719 1.0000\n Fe Fe2 1.0 0.4958510000000001 0.993261 0.502244 1.0000\n Fe Fe3 1.0 0.8306309999999998 0.992347 0.8345740000000001 1.0000\n Fe Fe4 1.0 0.665494 0.9988769999999999 0.166719 1.0000\n Fe Fe5 1.0 0.9951670000000001 0.993261 0.502244 1.0000\n Fe Fe6 1.0 0.32714099999999996 0.992347 0.8345740000000001 1.0000\n Fe Fe7 1.0 0.9969920000000001 0.497353 0.001207 1.0000\n Fe Fe8 1.0 0.33277000000000007 0.496898 0.334831 1.0000\n Fe Fe9 1.0 0.663904 0.49402 0.669311 1.0000\n Fe Fe10 1.0 0.499154 0.497353 0.001207 1.0000\n Fe Fe11 1.0 0.829296 0.496898 0.334831 1.0000\n Fe Fe12 1.0 0.16080600000000003 0.49402 0.669311 1.0000\n Fe Fe13 1.0 0.319253 0.229091 0.590584 1.0000\n Fe Fe14 1.0 0.652111 0.22701399999999994 0.9227920000000001 1.0000\n Fe Fe15 1.0 0.7505790000000001 0.753629 0.252471 1.0000\n Fe Fe16 1.0 0.088666 0.764455 0.587121 1.0000\n Fe Fe17 1.0 0.42236 0.764794 0.9200750000000001 1.0000\n Fe Fe18 1.0 0.581469 0.2426 0.079661 1.0000\n Fe Fe19 1.0 0.9128170000000004 0.24038899999999994 0.414757 1.0000\n Fe Fe20 1.0 0.246605 0.23861499999999997 0.745406 1.0000\n Ds Ds1 1.0 0.520289428 0.530670788 0.49009144000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f028236-9d06-48ae-8b18-95ae61752903", "mp_id": "mp-1229180", "action_prompt": "Insert a Ge atom in the line between atoms at indices 10 and 18, and the inserted atom must be 1.94 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16\n_chemical_formula_sum \"Ag8 Sb5 As3 S16\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16Ge\n_chemical_formula_sum \"Ag8 Sb5 As3 S16 Ge1\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n Ge Ge1 1.0 0.657030732 0.7645103000000002 0.280238116 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82b19d0f-578c-4471-b8fb-c53a13f5cde8", "mp_id": "mp-1177387", "action_prompt": "Insert a Pu atom in the line between atoms at indices 24 and 42, and the inserted atom must be 2.12 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6P16O58\n_chemical_formula_sum \"Li8 V6 P16 O58\"\n_cell_length_a 9.74315413\n_cell_length_b 9.74315413\n_cell_length_c 14.215037\n_cell_angle_alpha 89.94735393\n_cell_angle_beta 89.94735393\n_cell_angle_gamma 60.01237149999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.896803 0.340849 0.444538 1.0000\n Li Li2 1.0 0.34084899999999996 0.896803 0.9445380000000002 1.0000\n Li Li3 1.0 0.909687 0.76825 0.9409860000000003 1.0000\n Li Li4 1.0 0.76825 0.9096870000000001 0.4409860000000001 1.0000\n Li Li5 1.0 0.670946 0.096651 0.057154000000000024 1.0000\n Li Li6 1.0 0.096651 0.670946 0.557154 1.0000\n Li Li7 1.0 0.014899999999999998 0.040132 0.008768 1.0000\n Li Li8 1.0 0.04013200000000001 0.014899999999999998 0.508768 1.0000\n V V1 1.0 0.43142500000000006 0.0013049999999999997 0.742251 1.0000\n V V2 1.0 0.561068 0.0008300000000000001 0.256412 1.0000\n V V3 1.0 0.0013049999999999974 0.431425 0.24225100000000008 1.0000\n V V4 1.0 0.0008300000000000116 0.561068 0.756412 1.0000\n V V5 1.0 0.56467 0.434958 0.751258 1.0000\n V V6 1.0 0.4349579999999999 0.56467 0.251258 1.0000\n P P1 1.0 0.7766810000000001 0.302881 0.158331 1.0000\n P P2 1.0 0.910695 0.313591 0.658038 1.0000\n P P3 1.0 0.302881 0.776681 0.658331 1.0000\n P P4 1.0 0.6589000000000002 0.673282 0.8674430000000001 1.0000\n P P5 1.0 0.673282 0.6589 0.367443 1.0000\n P P6 1.0 0.313591 0.910695 0.15803800000000004 1.0000\n P P7 1.0 0.21607099999999999 0.086115 0.33854 1.0000\n P P8 1.0 0.908574 0.778321 0.158265 1.0000\n P P9 1.0 0.086115 0.216071 0.83854 1.0000\n P P10 1.0 0.778321 0.908574 0.658265 1.0000\n P P11 1.0 0.683774 0.088771 0.8375320000000002 1.0000\n P P12 1.0 0.3337800000000001 0.337486 0.632715 1.0000\n P P13 1.0 0.33748600000000006 0.33378 0.132715 1.0000\n P P14 1.0 0.694755 0.223295 0.343862 1.0000\n P P15 1.0 0.08877100000000002 0.683774 0.337532 1.0000\n P P16 1.0 0.223295 0.694755 0.843862 1.0000\n O O1 1.0 0.794242 0.216235 0.42514800000000014 1.0000\n O O2 1.0 0.73895 0.3428 0.671614 1.0000\n O O3 1.0 0.004746999999999991 0.199289 0.922052 1.0000\n O O4 1.0 0.9148519999999999 0.340039 0.16385200000000005 1.0000\n O O5 1.0 0.617221 0.458736 0.169077 1.0000\n O O6 1.0 0.6635249999999999 0.525185 0.820138 1.0000\n O O7 1.0 0.458736 0.617221 0.669077 1.0000\n O O8 1.0 0.21623499999999998 0.794242 0.925148 1.0000\n O O9 1.0 0.3428 0.73895 0.17161400000000007 1.0000\n O O10 1.0 0.819556 0.509937 0.320678 1.0000\n O O11 1.0 0.910154 0.469091 0.672801 1.0000\n O O12 1.0 0.525185 0.663525 0.320138 1.0000\n O O13 1.0 0.6385889999999997 0.684958 0.9715270000000003 1.0000\n O O14 1.0 0.6849580000000001 0.638589 0.47152700000000003 1.0000\n O O15 1.0 0.509937 0.819556 0.8206780000000002 1.0000\n O O16 1.0 0.9077409999999998 0.620234 0.17288900000000001 1.0000\n O O17 1.0 0.8107029999999998 0.67751 0.834933 1.0000\n O O18 1.0 0.340039 0.914852 0.663852 1.0000\n O O19 1.0 0.196024 0.010299 0.242387 1.0000\n O O20 1.0 0.199289 0.004747 0.4220520000000001 1.0000\n O O21 1.0 0.23158699999999982 0.9788230000000001 0.066752 1.0000\n O O22 1.0 0.4690909999999999 0.910154 0.17280100000000007 1.0000\n O O23 1.0 0.6775100000000001 0.810703 0.334933 1.0000\n O O24 1.0 0.262092 0.07921700000000001 0.8342260000000001 1.0000\n O O25 1.0 0.6202339999999998 0.907741 0.672889 1.0000\n O O26 1.0 0.920598 0.73776 0.6674880000000002 1.0000\n O O27 1.0 0.010299000000000006 0.196024 0.742387 1.0000\n O O28 1.0 0.978823 0.231587 0.5667520000000001 1.0000\n O O29 1.0 0.003469000000000026 0.766741 0.426357 1.0000\n O O30 1.0 0.07921700000000001 0.262092 0.334226 1.0000\n O O31 1.0 0.377014 0.08359800000000002 0.328847 1.0000\n O O32 1.0 0.73776 0.920598 0.167488 1.0000\n O O33 1.0 0.33331400000000005 0.185413 0.674646 1.0000\n O O34 1.0 0.527539 0.088104 0.8216050000000004 1.0000\n O O35 1.0 0.766741 0.0034689999999999994 0.926357 1.0000\n O O36 1.0 0.7854049999999999 0.980317 0.5673890000000003 1.0000\n O O37 1.0 0.79416 0.002185 0.747235 1.0000\n O O38 1.0 0.661629 0.083099 0.344121 1.0000\n O O39 1.0 0.185413 0.333314 0.174646 1.0000\n O O40 1.0 0.08359800000000002 0.377014 0.828847 1.0000\n O O41 1.0 0.486788 0.186528 0.17305300000000004 1.0000\n O O42 1.0 0.336305 0.340729 0.028456000000000006 1.0000\n O O43 1.0 0.340729 0.336305 0.528456 1.0000\n O O44 1.0 0.480804 0.332043 0.682885 1.0000\n O O45 1.0 0.08810400000000003 0.527539 0.32160500000000014 1.0000\n O O46 1.0 0.18652799999999997 0.48678800000000005 0.673053 1.0000\n O O47 1.0 0.655145 0.259453 0.8359530000000003 1.0000\n O O48 1.0 0.797405 0.197614 0.249493 1.0000\n O O49 1.0 0.795419 0.201811 0.074698 1.0000\n O O50 1.0 0.537837 0.381686 0.32916700000000015 1.0000\n O O51 1.0 0.332043 0.480804 0.182885 1.0000\n O O52 1.0 0.381686 0.537837 0.829167 1.0000\n O O53 1.0 0.08309899999999996 0.661629 0.844121 1.0000\n O O54 1.0 0.980317 0.785405 0.067389 1.0000\n O O55 1.0 0.0021850000000000077 0.79416 0.2472350000000001 1.0000\n O O56 1.0 0.259453 0.655145 0.335953 1.0000\n O O57 1.0 0.20181099999999993 0.795419 0.574698 1.0000\n O O58 1.0 0.19761400000000007 0.797405 0.749493 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6P16O58Pu\n_chemical_formula_sum \"Li8 V6 P16 O58 Pu1\"\n_cell_length_a 9.74315413\n_cell_length_b 9.74315413\n_cell_length_c 14.215037\n_cell_angle_alpha 89.94735393\n_cell_angle_beta 89.94735393\n_cell_angle_gamma 60.01237149999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.896803 0.340849 0.444538 1.0000\n Li Li2 1.0 0.34084899999999996 0.896803 0.9445380000000002 1.0000\n Li Li3 1.0 0.909687 0.76825 0.9409860000000003 1.0000\n Li Li4 1.0 0.76825 0.9096870000000001 0.4409860000000001 1.0000\n Li Li5 1.0 0.670946 0.096651 0.057154000000000024 1.0000\n Li Li6 1.0 0.096651 0.670946 0.557154 1.0000\n Li Li7 1.0 0.014899999999999998 0.040132 0.008768 1.0000\n Li Li8 1.0 0.04013200000000001 0.014899999999999998 0.508768 1.0000\n V V1 1.0 0.43142500000000006 0.0013049999999999997 0.742251 1.0000\n V V2 1.0 0.561068 0.0008300000000000001 0.256412 1.0000\n V V3 1.0 0.0013049999999999974 0.431425 0.24225100000000008 1.0000\n V V4 1.0 0.0008300000000000116 0.561068 0.756412 1.0000\n V V5 1.0 0.56467 0.434958 0.751258 1.0000\n V V6 1.0 0.4349579999999999 0.56467 0.251258 1.0000\n P P1 1.0 0.7766810000000001 0.302881 0.158331 1.0000\n P P2 1.0 0.910695 0.313591 0.658038 1.0000\n P P3 1.0 0.302881 0.776681 0.658331 1.0000\n P P4 1.0 0.6589000000000002 0.673282 0.8674430000000001 1.0000\n P P5 1.0 0.673282 0.6589 0.367443 1.0000\n P P6 1.0 0.313591 0.910695 0.15803800000000004 1.0000\n P P7 1.0 0.21607099999999999 0.086115 0.33854 1.0000\n P P8 1.0 0.908574 0.778321 0.158265 1.0000\n P P9 1.0 0.086115 0.216071 0.83854 1.0000\n P P10 1.0 0.778321 0.908574 0.658265 1.0000\n P P11 1.0 0.683774 0.088771 0.8375320000000002 1.0000\n P P12 1.0 0.3337800000000001 0.337486 0.632715 1.0000\n P P13 1.0 0.33748600000000006 0.33378 0.132715 1.0000\n P P14 1.0 0.694755 0.223295 0.343862 1.0000\n P P15 1.0 0.08877100000000002 0.683774 0.337532 1.0000\n P P16 1.0 0.223295 0.694755 0.843862 1.0000\n O O1 1.0 0.794242 0.216235 0.42514800000000014 1.0000\n O O2 1.0 0.73895 0.3428 0.671614 1.0000\n O O3 1.0 0.004746999999999991 0.199289 0.922052 1.0000\n O O4 1.0 0.9148519999999999 0.340039 0.16385200000000005 1.0000\n O O5 1.0 0.617221 0.458736 0.169077 1.0000\n O O6 1.0 0.6635249999999999 0.525185 0.820138 1.0000\n O O7 1.0 0.458736 0.617221 0.669077 1.0000\n O O8 1.0 0.21623499999999998 0.794242 0.925148 1.0000\n O O9 1.0 0.3428 0.73895 0.17161400000000007 1.0000\n O O10 1.0 0.819556 0.509937 0.320678 1.0000\n O O11 1.0 0.910154 0.469091 0.672801 1.0000\n O O12 1.0 0.525185 0.663525 0.320138 1.0000\n O O13 1.0 0.6385889999999997 0.684958 0.9715270000000003 1.0000\n O O14 1.0 0.6849580000000001 0.638589 0.47152700000000003 1.0000\n O O15 1.0 0.509937 0.819556 0.8206780000000002 1.0000\n O O16 1.0 0.9077409999999998 0.620234 0.17288900000000001 1.0000\n O O17 1.0 0.8107029999999998 0.67751 0.834933 1.0000\n O O18 1.0 0.340039 0.914852 0.663852 1.0000\n O O19 1.0 0.196024 0.010299 0.242387 1.0000\n O O20 1.0 0.199289 0.004747 0.4220520000000001 1.0000\n O O21 1.0 0.23158699999999982 0.9788230000000001 0.066752 1.0000\n O O22 1.0 0.4690909999999999 0.910154 0.17280100000000007 1.0000\n O O23 1.0 0.6775100000000001 0.810703 0.334933 1.0000\n O O24 1.0 0.262092 0.07921700000000001 0.8342260000000001 1.0000\n O O25 1.0 0.6202339999999998 0.907741 0.672889 1.0000\n O O26 1.0 0.920598 0.73776 0.6674880000000002 1.0000\n O O27 1.0 0.010299000000000006 0.196024 0.742387 1.0000\n O O28 1.0 0.978823 0.231587 0.5667520000000001 1.0000\n O O29 1.0 0.003469000000000026 0.766741 0.426357 1.0000\n O O30 1.0 0.07921700000000001 0.262092 0.334226 1.0000\n O O31 1.0 0.377014 0.08359800000000002 0.328847 1.0000\n O O32 1.0 0.73776 0.920598 0.167488 1.0000\n O O33 1.0 0.33331400000000005 0.185413 0.674646 1.0000\n O O34 1.0 0.527539 0.088104 0.8216050000000004 1.0000\n O O35 1.0 0.766741 0.0034689999999999994 0.926357 1.0000\n O O36 1.0 0.7854049999999999 0.980317 0.5673890000000003 1.0000\n O O37 1.0 0.79416 0.002185 0.747235 1.0000\n O O38 1.0 0.661629 0.083099 0.344121 1.0000\n O O39 1.0 0.185413 0.333314 0.174646 1.0000\n O O40 1.0 0.08359800000000002 0.377014 0.828847 1.0000\n O O41 1.0 0.486788 0.186528 0.17305300000000004 1.0000\n O O42 1.0 0.336305 0.340729 0.028456000000000006 1.0000\n O O43 1.0 0.340729 0.336305 0.528456 1.0000\n O O44 1.0 0.480804 0.332043 0.682885 1.0000\n O O45 1.0 0.08810400000000003 0.527539 0.32160500000000014 1.0000\n O O46 1.0 0.18652799999999997 0.48678800000000005 0.673053 1.0000\n O O47 1.0 0.655145 0.259453 0.8359530000000003 1.0000\n O O48 1.0 0.797405 0.197614 0.249493 1.0000\n O O49 1.0 0.795419 0.201811 0.074698 1.0000\n O O50 1.0 0.537837 0.381686 0.32916700000000015 1.0000\n O O51 1.0 0.332043 0.480804 0.182885 1.0000\n O O52 1.0 0.381686 0.537837 0.829167 1.0000\n O O53 1.0 0.08309899999999996 0.661629 0.844121 1.0000\n O O54 1.0 0.980317 0.785405 0.067389 1.0000\n O O55 1.0 0.0021850000000000077 0.79416 0.2472350000000001 1.0000\n O O56 1.0 0.259453 0.655145 0.335953 1.0000\n O O57 1.0 0.20181099999999993 0.795419 0.574698 1.0000\n O O58 1.0 0.19761400000000007 0.797405 0.749493 1.0000\n Pu Pu1 1.0 0.6675525849999998 0.3028021329999999 0.8856362050000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0ab75d5-828c-42a7-8b66-7d598fae5ea0", "mp_id": "mp-2236954", "action_prompt": "Insert a Xe atom in the line between atoms at indices 13 and 15, and the inserted atom must be 2.73 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6O6F6\n_chemical_formula_sum \"Co6 O6 F6\"\n_cell_length_a 4.5388127\n_cell_length_b 4.49083901\n_cell_length_c 9.009186039999998\n_cell_angle_alpha 89.99284555999999\n_cell_angle_beta 91.44723278\n_cell_angle_gamma 89.99728025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9692389999999999 0.963308 0.000882 1.0000\n Co Co2 1.0 0.97199 0.984486 0.33195399999999997 1.0000\n Co Co3 1.0 0.032583 0.018697 0.666994 1.0000\n Co Co4 1.0 0.532663 0.481231 0.167036 1.0000\n Co Co5 1.0 0.472145 0.51552 0.831966 1.0000\n Co Co6 1.0 0.469023 0.536568 0.500954 1.0000\n O O1 1.0 0.196213 0.815594 0.828997 1.0000\n O O2 1.0 0.187599 0.827866 0.501446 1.0000\n O O3 1.0 0.31214099999999995 0.320998 0.6663339999999999 1.0000\n O O4 1.0 0.6876969999999998 0.672333 0.001427 1.0000\n O O5 1.0 0.696037 0.684463 0.329111 1.0000\n O O6 1.0 0.812378 0.179126 0.16641 1.0000\n F F1 1.0 0.216361 0.773048 0.164108 1.0000\n F F2 1.0 0.307536 0.286717 0.329665 1.0000\n F F3 1.0 0.306242 0.276688 0.009563 1.0000\n F F4 1.0 0.7163419999999999 0.726773 0.664061 1.0000\n F F5 1.0 0.807677 0.213251 0.829495 1.0000\n F F6 1.0 0.8061339999999998 0.223334 0.509602 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6O6F6Xe\n_chemical_formula_sum \"Co6 O6 F6 Xe1\"\n_cell_length_a 4.5388127\n_cell_length_b 4.49083901\n_cell_length_c 9.009186039999998\n_cell_angle_alpha 89.99284555999999\n_cell_angle_beta 91.44723278\n_cell_angle_gamma 89.99728025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9692389999999999 0.963308 0.000882 1.0000\n Co Co2 1.0 0.97199 0.984486 0.33195399999999997 1.0000\n Co Co3 1.0 0.032583 0.018697 0.666994 1.0000\n Co Co4 1.0 0.532663 0.481231 0.167036 1.0000\n Co Co5 1.0 0.472145 0.51552 0.831966 1.0000\n Co Co6 1.0 0.469023 0.536568 0.500954 1.0000\n O O1 1.0 0.196213 0.815594 0.828997 1.0000\n O O2 1.0 0.187599 0.827866 0.501446 1.0000\n O O3 1.0 0.31214099999999995 0.320998 0.6663339999999999 1.0000\n O O4 1.0 0.6876969999999998 0.672333 0.001427 1.0000\n O O5 1.0 0.696037 0.684463 0.329111 1.0000\n O O6 1.0 0.812378 0.179126 0.16641 1.0000\n F F1 1.0 0.216361 0.773048 0.164108 1.0000\n F F2 1.0 0.307536 0.286717 0.329665 1.0000\n F F3 1.0 0.306242 0.276688 0.009563 1.0000\n F F4 1.0 0.7163419999999999 0.726773 0.664061 1.0000\n F F5 1.0 0.807677 0.213251 0.829495 1.0000\n F F6 1.0 0.8061339999999998 0.223334 0.509602 1.0000\n Xe Xe1 1.0 0.5851152739999997 0.585515024 0.556719884 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c0199a5-fe42-4b3c-92e3-2655ab280546", "mp_id": "mp-685100", "action_prompt": "Insert a Cf atom in the line between atoms at indices 14 and 32, and the inserted atom must be 49.59 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu14I19\n_chemical_formula_sum \"Cu14 I19\"\n_cell_length_a 4.22313188\n_cell_length_b 4.22313188\n_cell_length_c 67.35931072000001\n_cell_angle_alpha 88.48193098\n_cell_angle_beta 88.48193098\n_cell_angle_gamma 60.305504539999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9609049999999998 0.960905 0.118517 1.0000\n Cu Cu2 1.0 0.9082400000000003 0.9082400000000004 0.275913 1.0000\n Cu Cu3 1.0 0.5624330000000002 0.5624329999999998 0.381238 1.0000\n Cu Cu4 1.0 0.8790519999999998 0.8790520000000002 0.435202 1.0000\n Cu Cu5 1.0 0.195668 0.195668 0.487995 1.0000\n Cu Cu6 1.0 0.5116620000000001 0.5116620000000003 0.540654 1.0000\n Cu Cu7 1.0 0.827371 0.827371 0.593264 1.0000\n Cu Cu8 1.0 0.14320599999999992 0.14320600000000014 0.645881 1.0000\n Cu Cu9 1.0 0.4588190000000001 0.45881900000000025 0.698571 1.0000\n Cu Cu10 1.0 0.7743760000000002 0.7743760000000003 0.751253 1.0000\n Cu Cu11 1.0 0.09036900000000003 0.09036900000000003 0.803899 1.0000\n Cu Cu12 1.0 0.40644800000000025 0.406448 0.856495 1.0000\n Cu Cu13 1.0 0.7217800000000002 0.7217800000000002 0.909397 1.0000\n Cu Cu14 1.0 0.03756699999999997 0.03756700000000001 0.963669 1.0000\n I I1 1.0 0.008276000000000004 0.008276 0.000694 1.0000\n I I2 1.0 0.315838 0.315838 0.052329 1.0000\n I I3 1.0 0.6298779999999999 0.629878 0.103039 1.0000\n I I4 1.0 0.5773009999999998 0.5773010000000002 0.260432 1.0000\n I I5 1.0 0.9505409999999997 0.9505410000000003 0.155395 1.0000\n I I6 1.0 0.26306100000000004 0.263061 0.20929 1.0000\n I I7 1.0 0.8983189999999999 0.8983190000000003 0.31283599999999995 1.0000\n I I8 1.0 0.23161600000000002 0.231616 0.369076 1.0000\n I I9 1.0 0.548208 0.548208 0.421972 1.0000\n I I10 1.0 0.180591 0.180591 0.527142 1.0000\n I I11 1.0 0.8647200000000006 0.86472 0.47463399999999994 1.0000\n I I12 1.0 0.496433 0.49643299999999996 0.57968 1.0000\n I I13 1.0 0.812216 0.8122160000000002 0.632243 1.0000\n I I14 1.0 0.12781599999999996 0.127816 0.684859 1.0000\n I I15 1.0 0.759157 0.7591570000000003 0.7901309999999999 1.0000\n I I16 1.0 0.44335300000000005 0.44335300000000005 0.737504 1.0000\n I I17 1.0 0.390699 0.390699 0.895149 1.0000\n I I18 1.0 0.07530999999999999 0.07530999999999999 0.842667 1.0000\n I I19 1.0 0.7051900000000002 0.70519 0.947717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu14I19Cf\n_chemical_formula_sum \"Cu14 I19 Cf1\"\n_cell_length_a 4.22313188\n_cell_length_b 4.22313188\n_cell_length_c 67.35931072000001\n_cell_angle_alpha 88.48193098\n_cell_angle_beta 88.48193098\n_cell_angle_gamma 60.305504539999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9609049999999998 0.960905 0.118517 1.0000\n Cu Cu2 1.0 0.9082400000000003 0.9082400000000004 0.275913 1.0000\n Cu Cu3 1.0 0.5624330000000002 0.5624329999999998 0.381238 1.0000\n Cu Cu4 1.0 0.8790519999999998 0.8790520000000002 0.435202 1.0000\n Cu Cu5 1.0 0.195668 0.195668 0.487995 1.0000\n Cu Cu6 1.0 0.5116620000000001 0.5116620000000003 0.540654 1.0000\n Cu Cu7 1.0 0.827371 0.827371 0.593264 1.0000\n Cu Cu8 1.0 0.14320599999999992 0.14320600000000014 0.645881 1.0000\n Cu Cu9 1.0 0.4588190000000001 0.45881900000000025 0.698571 1.0000\n Cu Cu10 1.0 0.7743760000000002 0.7743760000000003 0.751253 1.0000\n Cu Cu11 1.0 0.09036900000000003 0.09036900000000003 0.803899 1.0000\n Cu Cu12 1.0 0.40644800000000025 0.406448 0.856495 1.0000\n Cu Cu13 1.0 0.7217800000000002 0.7217800000000002 0.909397 1.0000\n Cu Cu14 1.0 0.03756699999999997 0.03756700000000001 0.963669 1.0000\n I I1 1.0 0.008276000000000004 0.008276 0.000694 1.0000\n I I2 1.0 0.315838 0.315838 0.052329 1.0000\n I I3 1.0 0.6298779999999999 0.629878 0.103039 1.0000\n I I4 1.0 0.5773009999999998 0.5773010000000002 0.260432 1.0000\n I I5 1.0 0.9505409999999997 0.9505410000000003 0.155395 1.0000\n I I6 1.0 0.26306100000000004 0.263061 0.20929 1.0000\n I I7 1.0 0.8983189999999999 0.8983190000000003 0.31283599999999995 1.0000\n I I8 1.0 0.23161600000000002 0.231616 0.369076 1.0000\n I I9 1.0 0.548208 0.548208 0.421972 1.0000\n I I10 1.0 0.180591 0.180591 0.527142 1.0000\n I I11 1.0 0.8647200000000006 0.86472 0.47463399999999994 1.0000\n I I12 1.0 0.496433 0.49643299999999996 0.57968 1.0000\n I I13 1.0 0.812216 0.8122160000000002 0.632243 1.0000\n I I14 1.0 0.12781599999999996 0.127816 0.684859 1.0000\n I I15 1.0 0.759157 0.7591570000000003 0.7901309999999999 1.0000\n I I16 1.0 0.44335300000000005 0.44335300000000005 0.737504 1.0000\n I I17 1.0 0.390699 0.390699 0.895149 1.0000\n I I18 1.0 0.07530999999999999 0.07530999999999999 0.842667 1.0000\n I I19 1.0 0.7051900000000002 0.70519 0.947717 1.0000\n Cf Cf1 1.0 0.5469905220000002 0.5469905220000001 0.7327427790000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce44d775-f8fe-4950-b891-ca0ac3a43614", "mp_id": "mp-1110589", "action_prompt": "Insert a W atom in the line between atoms at indices 1 and 0, and the inserted atom must be 5.97 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2IrAuF6\n_chemical_formula_sum \"Rb2 Ir1 Au1 F6\"\n_cell_length_a 6.35201375\n_cell_length_b 6.35201375\n_cell_length_c 6.35201375\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.7715650000000001 0.22843499999999997 0.22843500000000003 1.0000\n F F2 1.0 0.22843500000000014 0.22843499999999997 0.771565 1.0000\n F F3 1.0 0.228435 0.771565 0.771565 1.0000\n F F4 1.0 0.22843499999999992 0.771565 0.22843500000000003 1.0000\n F F5 1.0 0.7715650000000001 0.22843499999999997 0.771565 1.0000\n F F6 1.0 0.7715650000000001 0.771565 0.22843500000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2IrAuF6W\n_chemical_formula_sum \"Rb2 Ir1 Au1 F6 W1\"\n_cell_length_a 6.35201375\n_cell_length_b 6.35201375\n_cell_length_c 6.35201375\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.7715650000000001 0.22843499999999997 0.22843500000000003 1.0000\n F F2 1.0 0.22843500000000014 0.22843499999999997 0.771565 1.0000\n F F3 1.0 0.228435 0.771565 0.771565 1.0000\n F F4 1.0 0.22843499999999992 0.771565 0.22843500000000003 1.0000\n F F5 1.0 0.7715650000000001 0.22843499999999997 0.771565 1.0000\n F F6 1.0 0.7715650000000001 0.771565 0.22843500000000003 1.0000\n W W1 1.0 0.6339999999999999 0.6340000000000001 0.634 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "874f0ea7-3bb2-4879-a1f0-8a30545a118d", "mp_id": "mp-677864", "action_prompt": "Insert a Po atom in the line between atoms at indices 5 and 15, and the inserted atom must be 5.62 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Sn4P6O24\n_chemical_formula_sum \"Li2 Sn4 P6 O24\"\n_cell_length_a 8.55016\n_cell_length_b 8.564034920000001\n_cell_length_c 9.02612182\n_cell_angle_alpha 118.0423152\n_cell_angle_beta 90.30425657999999\n_cell_angle_gamma 119.49173264\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7731209999999996 0.823983 0.42374700000000015 1.0000\n Li Li2 1.0 0.22687899999999997 0.1760170000000001 0.576253 1.0000\n Sn Sn1 1.0 0.644848 0.352688 0.441044 1.0000\n Sn Sn2 1.0 0.8641489999999996 0.143418 0.066736 1.0000\n Sn Sn3 1.0 0.1358509999999999 0.856582 0.933264 1.0000\n Sn Sn4 1.0 0.355152 0.647312 0.558956 1.0000\n P P1 1.0 0.03910900000000002 0.25387800000000005 0.752688 1.0000\n P P2 1.0 0.463153 0.9669880000000002 0.7501150000000003 1.0000\n P P3 1.0 0.9608909999999999 0.746122 0.2473120000000001 1.0000\n P P4 1.0 0.5368469999999997 0.03301200000000001 0.249885 1.0000\n P P5 1.0 0.7496749999999999 0.545693 0.745688 1.0000\n P P6 1.0 0.250325 0.45430700000000007 0.254312 1.0000\n O O1 1.0 0.253686 0.451528 0.430059 1.0000\n O O2 1.0 0.8290939999999996 0.539477 0.2989160000000001 1.0000\n O O3 1.0 0.8843029999999996 0.878944 0.2472900000000001 1.0000\n O O4 1.0 0.73563 0.10297900000000007 0.23320300000000008 1.0000\n O O5 1.0 0.380738 0.012048000000000001 0.076423 1.0000\n O O6 1.0 0.7463139999999995 0.548472 0.569941 1.0000\n O O7 1.0 0.26437 0.897021 0.766797 1.0000\n O O8 1.0 0.162721 0.778144 0.377802 1.0000\n O O9 1.0 0.6192620000000001 0.9879520000000002 0.923577 1.0000\n O O10 1.0 0.552035 0.518202 0.733998 1.0000\n O O11 1.0 0.961547 0.801941 0.058939 1.0000\n O O12 1.0 0.03845299999999997 0.198059 0.941061 1.0000\n O O13 1.0 0.8372789999999999 0.22185599999999991 0.622198 1.0000\n O O14 1.0 0.447965 0.481798 0.266002 1.0000\n O O15 1.0 0.1709060000000001 0.46052300000000024 0.7010840000000004 1.0000\n O O16 1.0 0.110244 0.25274 0.24801700000000002 1.0000\n O O17 1.0 0.47828399999999993 0.831294 0.697312 1.0000\n O O18 1.0 0.470434 0.1640310000000001 0.601097 1.0000\n O O19 1.0 0.8897559999999999 0.74726 0.751983 1.0000\n O O20 1.0 0.115697 0.121056 0.75271 1.0000\n O O21 1.0 0.521716 0.168706 0.302688 1.0000\n O O22 1.0 0.529566 0.8359690000000001 0.398903 1.0000\n O O23 1.0 0.8159189999999997 0.39171100000000014 0.9069620000000004 1.0000\n O O24 1.0 0.184081 0.608289 0.093038 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Sn4P6O24Po\n_chemical_formula_sum \"Li2 Sn4 P6 O24 Po1\"\n_cell_length_a 8.55016\n_cell_length_b 8.564034920000001\n_cell_length_c 9.02612182\n_cell_angle_alpha 118.0423152\n_cell_angle_beta 90.30425657999999\n_cell_angle_gamma 119.49173264\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7731209999999996 0.823983 0.42374700000000015 1.0000\n Li Li2 1.0 0.22687899999999997 0.1760170000000001 0.576253 1.0000\n Sn Sn1 1.0 0.644848 0.352688 0.441044 1.0000\n Sn Sn2 1.0 0.8641489999999996 0.143418 0.066736 1.0000\n Sn Sn3 1.0 0.1358509999999999 0.856582 0.933264 1.0000\n Sn Sn4 1.0 0.355152 0.647312 0.558956 1.0000\n P P1 1.0 0.03910900000000002 0.25387800000000005 0.752688 1.0000\n P P2 1.0 0.463153 0.9669880000000002 0.7501150000000003 1.0000\n P P3 1.0 0.9608909999999999 0.746122 0.2473120000000001 1.0000\n P P4 1.0 0.5368469999999997 0.03301200000000001 0.249885 1.0000\n P P5 1.0 0.7496749999999999 0.545693 0.745688 1.0000\n P P6 1.0 0.250325 0.45430700000000007 0.254312 1.0000\n O O1 1.0 0.253686 0.451528 0.430059 1.0000\n O O2 1.0 0.8290939999999996 0.539477 0.2989160000000001 1.0000\n O O3 1.0 0.8843029999999996 0.878944 0.2472900000000001 1.0000\n O O4 1.0 0.73563 0.10297900000000007 0.23320300000000008 1.0000\n O O5 1.0 0.380738 0.012048000000000001 0.076423 1.0000\n O O6 1.0 0.7463139999999995 0.548472 0.569941 1.0000\n O O7 1.0 0.26437 0.897021 0.766797 1.0000\n O O8 1.0 0.162721 0.778144 0.377802 1.0000\n O O9 1.0 0.6192620000000001 0.9879520000000002 0.923577 1.0000\n O O10 1.0 0.552035 0.518202 0.733998 1.0000\n O O11 1.0 0.961547 0.801941 0.058939 1.0000\n O O12 1.0 0.03845299999999997 0.198059 0.941061 1.0000\n O O13 1.0 0.8372789999999999 0.22185599999999991 0.622198 1.0000\n O O14 1.0 0.447965 0.481798 0.266002 1.0000\n O O15 1.0 0.1709060000000001 0.46052300000000024 0.7010840000000004 1.0000\n O O16 1.0 0.110244 0.25274 0.24801700000000002 1.0000\n O O17 1.0 0.47828399999999993 0.831294 0.697312 1.0000\n O O18 1.0 0.470434 0.1640310000000001 0.601097 1.0000\n O O19 1.0 0.8897559999999999 0.74726 0.751983 1.0000\n O O20 1.0 0.115697 0.121056 0.75271 1.0000\n O O21 1.0 0.521716 0.168706 0.302688 1.0000\n O O22 1.0 0.529566 0.8359690000000001 0.398903 1.0000\n O O23 1.0 0.8159189999999997 0.39171100000000014 0.9069620000000004 1.0000\n O O24 1.0 0.184081 0.608289 0.093038 1.0000\n Po Po1 1.0 0.680841168 0.1813629520000001 0.2801114320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ea063b9-f175-416c-a14d-3ad44bee9274", "mp_id": "mp-1379435", "action_prompt": "Insert a Fe atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ni5O10\n_chemical_formula_sum \"Li5 Ni5 O10\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.795856 0.502232 0.4091949999999999 1.0000\n Li Li2 1.0 0.6065669999999999 0.49983 0.782665 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.393433 0.50017 0.217335 1.0000\n Li Li5 1.0 0.2041439999999999 0.49776799999999977 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.403704 0.9994849999999997 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.8004139999999998 0.99666 0.898535 1.0000\n Ni Ni4 1.0 0.199586 0.003340000000000003 0.101465 1.0000\n Ni Ni5 1.0 0.596296 0.0005149999999999892 0.30361 1.0000\n O O1 1.0 0.19644499999999987 0.2453069999999998 0.8619889999999998 1.0000\n O O2 1.0 0.378304 0.766774 0.9486579999999999 1.0000\n O O3 1.0 0.590522 0.765367 0.539837 1.0000\n O O4 1.0 0.996093 0.24554 0.230369 1.0000\n O O5 1.0 0.7792899999999999 0.223147 0.663476 1.0000\n O O6 1.0 0.22071 0.776853 0.336524 1.0000\n O O7 1.0 0.003906999999999961 0.75446 0.769631 1.0000\n O O8 1.0 0.4094779999999999 0.2346329999999999 0.4601629999999998 1.0000\n O O9 1.0 0.621696 0.233226 0.051342 1.0000\n O O10 1.0 0.803555 0.754693 0.138011 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ni5O10Fe\n_chemical_formula_sum \"Li5 Ni5 O10 Fe1\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.795856 0.502232 0.4091949999999999 1.0000\n Li Li2 1.0 0.6065669999999999 0.49983 0.782665 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.393433 0.50017 0.217335 1.0000\n Li Li5 1.0 0.2041439999999999 0.49776799999999977 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.403704 0.9994849999999997 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.8004139999999998 0.99666 0.898535 1.0000\n Ni Ni4 1.0 0.199586 0.003340000000000003 0.101465 1.0000\n Ni Ni5 1.0 0.596296 0.0005149999999999892 0.30361 1.0000\n O O1 1.0 0.19644499999999987 0.2453069999999998 0.8619889999999998 1.0000\n O O2 1.0 0.378304 0.766774 0.9486579999999999 1.0000\n O O3 1.0 0.590522 0.765367 0.539837 1.0000\n O O4 1.0 0.996093 0.24554 0.230369 1.0000\n O O5 1.0 0.7792899999999999 0.223147 0.663476 1.0000\n O O6 1.0 0.22071 0.776853 0.336524 1.0000\n O O7 1.0 0.003906999999999961 0.75446 0.769631 1.0000\n O O8 1.0 0.4094779999999999 0.2346329999999999 0.4601629999999998 1.0000\n O O9 1.0 0.621696 0.233226 0.051342 1.0000\n O O10 1.0 0.803555 0.754693 0.138011 1.0000\n Fe Fe1 1.0 0.6873626089999999 0.45572857499999997 0.49115071399999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3dc9d498-a1b7-4ccb-a3d6-87fc43221f43", "mp_id": "mp-1213576", "action_prompt": "Insert a Kr atom in the line between atoms at indices 45 and 54, and the inserted atom must be 3.70 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12Kr\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12 Kr1\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n Kr Kr1 1.0 0.6750776799999996 0.7942967550000003 0.603203245 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d1ff365-f04b-4d3b-8179-347cafb990b1", "mp_id": "mp-754454", "action_prompt": "Insert a O atom in the line between atoms at indices 1 and 0, and the inserted atom must be 0.75 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd2Ag4O8\n_chemical_formula_sum \"Cd2 Ag4 O8\"\n_cell_length_a 7.26728171\n_cell_length_b 7.26728171\n_cell_length_c 7.26728171\n_cell_angle_alpha 131.12632012\n_cell_angle_beta 131.12632012\n_cell_angle_gamma 71.61245961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.375 0.625 0.75 1.0000\n Ag Ag2 1.0 0.875 0.625 0.25 1.0000\n Ag Ag3 1.0 0.375 0.12499999999999999 0.75 1.0000\n Ag Ag4 1.0 0.375 0.625 0.25 1.0000\n O O1 1.0 0.130724 0.400059 0.269335 1.0000\n O O2 1.0 0.619276 0.388611 0.769335 1.0000\n O O3 1.0 0.5999409999999993 0.869276 0.7306649999999997 1.0000\n O O4 1.0 0.13861099999999998 0.869276 0.269335 1.0000\n O O5 1.0 0.6192759999999999 0.849941 0.230665 1.0000\n O O6 1.0 0.1307239999999999 0.8613889999999997 0.7306649999999997 1.0000\n O O7 1.0 0.150059 0.380724 0.769335 1.0000\n O O8 1.0 0.611389 0.380724 0.230665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd2Ag4O9\n_chemical_formula_sum \"Cd2 Ag4 O9\"\n_cell_length_a 7.26728171\n_cell_length_b 7.26728171\n_cell_length_c 7.26728171\n_cell_angle_alpha 131.12632012\n_cell_angle_beta 131.12632012\n_cell_angle_gamma 71.61245961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Ag Ag1 1.0 0.375 0.625 0.75 1.0000\n Ag Ag2 1.0 0.875 0.625 0.25 1.0000\n Ag Ag3 1.0 0.375 0.12499999999999999 0.75 1.0000\n Ag Ag4 1.0 0.375 0.625 0.25 1.0000\n O O1 1.0 0.130724 0.400059 0.269335 1.0000\n O O2 1.0 0.619276 0.388611 0.769335 1.0000\n O O3 1.0 0.5999409999999993 0.869276 0.7306649999999997 1.0000\n O O4 1.0 0.13861099999999998 0.869276 0.269335 1.0000\n O O5 1.0 0.6192759999999999 0.849941 0.230665 1.0000\n O O6 1.0 0.1307239999999999 0.8613889999999997 0.7306649999999997 1.0000\n O O7 1.0 0.150059 0.380724 0.769335 1.0000\n O O8 1.0 0.611389 0.380724 0.230665 1.0000\n O O9 1.0 0.6165 0.2055 0.4109999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80d59861-7ebd-4618-a930-b8e8bb6bbed5", "mp_id": "mp-698292", "action_prompt": "Insert a Rf atom in the line between atoms at indices 24 and 41, and the inserted atom must be 1.35 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2ZrCdH16C8O24\n_chemical_formula_sum \"K2 Zr1 Cd1 H16 C8 O24\"\n_cell_length_a 9.23941705\n_cell_length_b 9.23941705\n_cell_length_c 9.23941705\n_cell_angle_alpha 103.72416908000001\n_cell_angle_beta 103.72416908000001\n_cell_angle_gamma 121.70218472999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5 0.5 0.0 1.0000\n K K2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.2500000000000001 0.7500000000000001 0.4999999999999999 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.3927680000000001 0.226924 0.65577 1.0000\n H H2 1.0 0.571154 0.736998 0.34423 1.0000\n H H3 1.0 0.263002 0.607232 0.834156 1.0000\n H H4 1.0 0.773076 0.428846 0.165844 1.0000\n H H5 1.0 0.4684740000000002 0.3828870000000003 0.589995 1.0000\n H H6 1.0 0.7928910000000002 0.8784780000000005 0.410005 1.0000\n H H7 1.0 0.12152199999999999 0.531526 0.914413 1.0000\n H H8 1.0 0.617113 0.207109 0.085587 1.0000\n H H9 1.0 0.633908 0.5500850000000004 0.427143 1.0000\n H H10 1.0 0.12294099999999993 0.20676499999999998 0.5728569999999997 1.0000\n H H11 1.0 0.793235 0.366092 0.916176 1.0000\n H H12 1.0 0.449915 0.877059 0.083824 1.0000\n H H13 1.0 0.4839480000000001 0.327706 0.33275 1.0000\n H H14 1.0 0.9949560000000003 0.151198 0.66725 1.0000\n H H15 1.0 0.848802 0.516052 0.843758 1.0000\n H H16 1.0 0.672294 0.005043999999999989 0.156242 1.0000\n C C1 1.0 0.5590590000000002 0.7945330000000004 0.775947 1.0000\n C C2 1.0 0.018586000000000234 0.7831120000000004 0.224053 1.0000\n C C3 1.0 0.21688800000000005 0.4409410000000002 0.235474 1.0000\n C C4 1.0 0.20546700000000007 0.9814140000000001 0.764526 1.0000\n C C5 1.0 0.6721210000000002 0.9477230000000003 0.7224159999999997 1.0000\n C C6 1.0 0.22530700000000037 0.9497050000000006 0.277584 1.0000\n C C7 1.0 0.0502950000000001 0.32787900000000014 0.275602 1.0000\n C C8 1.0 0.05227699999999992 0.774693 0.7243979999999997 1.0000\n O O1 1.0 0.37740900000000016 0.6940600000000003 0.694284 1.0000\n O O2 1.0 0.999777 0.6831260000000001 0.305716 1.0000\n O O3 1.0 0.31687400000000004 0.622591 0.316651 1.0000\n O O4 1.0 0.30594 0.00022299999999995368 0.683349 1.0000\n O O5 1.0 0.643808 0.7785070000000003 0.889511 1.0000\n O O6 1.0 0.888996 0.754297 0.110489 1.0000\n O O7 1.0 0.245703 0.356192 0.134699 1.0000\n O O8 1.0 0.221493 0.11100400000000002 0.865301 1.0000\n O O9 1.0 0.84943 0.053151999999999824 0.7920389999999997 1.0000\n O O10 1.0 0.261114 0.057392 0.207961 1.0000\n O O11 1.0 0.9426080000000001 0.1505700000000001 0.203722 1.0000\n O O12 1.0 0.946848 0.7388860000000004 0.796278 1.0000\n O O13 1.0 0.5694860000000003 0.9529950000000004 0.607175 1.0000\n O O14 1.0 0.34582 0.962311 0.3928249999999998 1.0000\n O O15 1.0 0.037688999999999896 0.430514 0.3835089999999998 1.0000\n O O16 1.0 0.047005000000000144 0.6541800000000003 0.616491 1.0000\n O O17 1.0 0.391168 0.33068 0.648088 1.0000\n O O18 1.0 0.6825920000000002 0.74308 0.351912 1.0000\n O O19 1.0 0.2569200000000001 0.6088320000000003 0.9395119999999998 1.0000\n O O20 1.0 0.6693200000000001 0.3174080000000002 0.060488 1.0000\n O O21 1.0 0.584452 0.432569 0.441306 1.0000\n O O22 1.0 0.991262 0.143146 0.558694 1.0000\n O O23 1.0 0.8568540000000001 0.415548 0.848117 1.0000\n O O24 1.0 0.5674310000000001 0.008737999999999996 0.151883 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2ZrCdH16C8O24Rf\n_chemical_formula_sum \"K2 Zr1 Cd1 H16 C8 O24 Rf1\"\n_cell_length_a 9.23941705\n_cell_length_b 9.23941705\n_cell_length_c 9.23941705\n_cell_angle_alpha 103.72416908000001\n_cell_angle_beta 103.72416908000001\n_cell_angle_gamma 121.70218472999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5 0.5 0.0 1.0000\n K K2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.2500000000000001 0.7500000000000001 0.4999999999999999 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.3927680000000001 0.226924 0.65577 1.0000\n H H2 1.0 0.571154 0.736998 0.34423 1.0000\n H H3 1.0 0.263002 0.607232 0.834156 1.0000\n H H4 1.0 0.773076 0.428846 0.165844 1.0000\n H H5 1.0 0.4684740000000002 0.3828870000000003 0.589995 1.0000\n H H6 1.0 0.7928910000000002 0.8784780000000005 0.410005 1.0000\n H H7 1.0 0.12152199999999999 0.531526 0.914413 1.0000\n H H8 1.0 0.617113 0.207109 0.085587 1.0000\n H H9 1.0 0.633908 0.5500850000000004 0.427143 1.0000\n H H10 1.0 0.12294099999999993 0.20676499999999998 0.5728569999999997 1.0000\n H H11 1.0 0.793235 0.366092 0.916176 1.0000\n H H12 1.0 0.449915 0.877059 0.083824 1.0000\n H H13 1.0 0.4839480000000001 0.327706 0.33275 1.0000\n H H14 1.0 0.9949560000000003 0.151198 0.66725 1.0000\n H H15 1.0 0.848802 0.516052 0.843758 1.0000\n H H16 1.0 0.672294 0.005043999999999989 0.156242 1.0000\n C C1 1.0 0.5590590000000002 0.7945330000000004 0.775947 1.0000\n C C2 1.0 0.018586000000000234 0.7831120000000004 0.224053 1.0000\n C C3 1.0 0.21688800000000005 0.4409410000000002 0.235474 1.0000\n C C4 1.0 0.20546700000000007 0.9814140000000001 0.764526 1.0000\n C C5 1.0 0.6721210000000002 0.9477230000000003 0.7224159999999997 1.0000\n C C6 1.0 0.22530700000000037 0.9497050000000006 0.277584 1.0000\n C C7 1.0 0.0502950000000001 0.32787900000000014 0.275602 1.0000\n C C8 1.0 0.05227699999999992 0.774693 0.7243979999999997 1.0000\n O O1 1.0 0.37740900000000016 0.6940600000000003 0.694284 1.0000\n O O2 1.0 0.999777 0.6831260000000001 0.305716 1.0000\n O O3 1.0 0.31687400000000004 0.622591 0.316651 1.0000\n O O4 1.0 0.30594 0.00022299999999995368 0.683349 1.0000\n O O5 1.0 0.643808 0.7785070000000003 0.889511 1.0000\n O O6 1.0 0.888996 0.754297 0.110489 1.0000\n O O7 1.0 0.245703 0.356192 0.134699 1.0000\n O O8 1.0 0.221493 0.11100400000000002 0.865301 1.0000\n O O9 1.0 0.84943 0.053151999999999824 0.7920389999999997 1.0000\n O O10 1.0 0.261114 0.057392 0.207961 1.0000\n O O11 1.0 0.9426080000000001 0.1505700000000001 0.203722 1.0000\n O O12 1.0 0.946848 0.7388860000000004 0.796278 1.0000\n O O13 1.0 0.5694860000000003 0.9529950000000004 0.607175 1.0000\n O O14 1.0 0.34582 0.962311 0.3928249999999998 1.0000\n O O15 1.0 0.037688999999999896 0.430514 0.3835089999999998 1.0000\n O O16 1.0 0.047005000000000144 0.6541800000000003 0.616491 1.0000\n O O17 1.0 0.391168 0.33068 0.648088 1.0000\n O O18 1.0 0.6825920000000002 0.74308 0.351912 1.0000\n O O19 1.0 0.2569200000000001 0.6088320000000003 0.9395119999999998 1.0000\n O O20 1.0 0.6693200000000001 0.3174080000000002 0.060488 1.0000\n O O21 1.0 0.584452 0.432569 0.441306 1.0000\n O O22 1.0 0.991262 0.143146 0.558694 1.0000\n O O23 1.0 0.8568540000000001 0.415548 0.848117 1.0000\n O O24 1.0 0.5674310000000001 0.008737999999999996 0.151883 1.0000\n Rf Rf1 1.0 0.557263048 0.9528579760000001 0.6063999679999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d04a8d1-0a02-4724-9ff3-14b24edf3af3", "mp_id": "mp-755682", "action_prompt": "Insert a Rb atom in the line between atoms at indices 0 and 5, and the inserted atom must be 1.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe2O6F2\n_chemical_formula_sum \"Li8 Fe2 O6 F2\"\n_cell_length_a 5.172149\n_cell_length_b 5.2195528\n_cell_length_c 8.072422239999998\n_cell_angle_alpha 71.25930733000001\n_cell_angle_beta 82.89881488999998\n_cell_angle_gamma 69.88323606\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.215183 0.829372 0.270247 1.0000\n Li Li2 1.0 0.7563079999999999 0.960008 0.054031 1.0000\n Li Li3 1.0 0.754849 0.501328 0.921169 1.0000\n Li Li4 1.0 0.767588 0.737882 0.494529 1.0000\n Li Li5 1.0 0.23241199999999995 0.26211799999999996 0.505471 1.0000\n Li Li6 1.0 0.24515100000000006 0.4986719999999999 0.078831 1.0000\n Li Li7 1.0 0.2436919999999999 0.03999199999999998 0.945969 1.0000\n Li Li8 1.0 0.784817 0.170628 0.729753 1.0000\n Fe Fe1 1.0 0.21806399999999995 0.5970549999999998 0.739846 1.0000\n Fe Fe2 1.0 0.781936 0.40294499999999994 0.260154 1.0000\n O O1 1.0 0.9902969999999999 0.431242 0.683111 1.0000\n O O2 1.0 0.492252 0.3078999999999999 0.885953 1.0000\n O O3 1.0 0.01715299999999997 0.818537 0.879324 1.0000\n O O4 1.0 0.982847 0.181463 0.120676 1.0000\n O O5 1.0 0.507748 0.6920999999999999 0.114047 1.0000\n O O6 1.0 0.009703000000000054 0.5687579999999999 0.316889 1.0000\n F F1 1.0 0.342668 0.8324029999999999 0.508787 1.0000\n F F2 1.0 0.6573319999999998 0.167597 0.491213 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe2O6F2Rb\n_chemical_formula_sum \"Li8 Fe2 O6 F2 Rb1\"\n_cell_length_a 5.172149\n_cell_length_b 5.2195528\n_cell_length_c 8.072422239999998\n_cell_angle_alpha 71.25930733000001\n_cell_angle_beta 82.89881488999998\n_cell_angle_gamma 69.88323606\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.215183 0.829372 0.270247 1.0000\n Li Li2 1.0 0.7563079999999999 0.960008 0.054031 1.0000\n Li Li3 1.0 0.754849 0.501328 0.921169 1.0000\n Li Li4 1.0 0.767588 0.737882 0.494529 1.0000\n Li Li5 1.0 0.23241199999999995 0.26211799999999996 0.505471 1.0000\n Li Li6 1.0 0.24515100000000006 0.4986719999999999 0.078831 1.0000\n Li Li7 1.0 0.2436919999999999 0.03999199999999998 0.945969 1.0000\n Li Li8 1.0 0.784817 0.170628 0.729753 1.0000\n Fe Fe1 1.0 0.21806399999999995 0.5970549999999998 0.739846 1.0000\n Fe Fe2 1.0 0.781936 0.40294499999999994 0.260154 1.0000\n O O1 1.0 0.9902969999999999 0.431242 0.683111 1.0000\n O O2 1.0 0.492252 0.3078999999999999 0.885953 1.0000\n O O3 1.0 0.01715299999999997 0.818537 0.879324 1.0000\n O O4 1.0 0.982847 0.181463 0.120676 1.0000\n O O5 1.0 0.507748 0.6920999999999999 0.114047 1.0000\n O O6 1.0 0.009703000000000054 0.5687579999999999 0.316889 1.0000\n F F1 1.0 0.342668 0.8324029999999999 0.508787 1.0000\n F F2 1.0 0.6573319999999998 0.167597 0.491213 1.0000\n Rb Rb1 1.0 0.23768896800000006 0.5810162999999999 0.126493584 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed13c2e9-f78c-421b-9c51-f19a716256a4", "mp_id": "mp-761155", "action_prompt": "Insert a Cs atom in the line between atoms at indices 3 and 1, and the inserted atom must be 3.78 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co3Ni3W2O16\n_chemical_formula_sum \"Li4 Co3 Ni3 W2 O16\"\n_cell_length_a 5.92442302\n_cell_length_b 5.92442302\n_cell_length_c 9.743585339999997\n_cell_angle_alpha 89.6495781\n_cell_angle_beta 89.6495781\n_cell_angle_gamma 60.14856860999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.663618 0.663618 0.9044489999999998 1.0000\n Li Li2 1.0 0.005474000000000001 0.005474000000000001 0.9889599999999998 1.0000\n Li Li3 1.0 0.004633999999999999 0.004634000000000001 0.4904259999999999 1.0000\n Li Li4 1.0 0.330666 0.330666 0.40380499999999997 1.0000\n Co Co1 1.0 0.832138 0.346013 0.218968 1.0000\n Co Co2 1.0 0.3460129999999998 0.832138 0.218968 1.0000\n Co Co3 1.0 0.174554 0.174554 0.721397 1.0000\n Ni Ni1 1.0 0.8301419999999999 0.830142 0.211528 1.0000\n Ni Ni2 1.0 0.6604499999999998 0.168502 0.7147269999999999 1.0000\n Ni Ni3 1.0 0.16850199999999996 0.66045 0.7147269999999999 1.0000\n W W1 1.0 0.6703890000000001 0.670389 0.490457 1.0000\n W W2 1.0 0.339449 0.339449 0.9885919999999999 1.0000\n O O1 1.0 0.8237449999999998 0.345997 0.5870709999999999 1.0000\n O O2 1.0 0.5186099999999999 0.51861 0.35147899999999993 1.0000\n O O3 1.0 0.654496 0.654496 0.11087999999999999 1.0000\n O O4 1.0 0.008054 0.008054 0.297274 1.0000\n O O5 1.0 0.015722 0.015721999999999996 0.796527 1.0000\n O O6 1.0 0.34599699999999994 0.823745 0.5870709999999999 1.0000\n O O7 1.0 0.9607489999999999 0.516214 0.349834 1.0000\n O O8 1.0 0.5162139999999998 0.960749 0.349834 1.0000\n O O9 1.0 0.17447000000000001 0.17447 0.087981 1.0000\n O O10 1.0 0.8303959999999998 0.830396 0.585511 1.0000\n O O11 1.0 0.475831 0.036207 0.85095 1.0000\n O O12 1.0 0.036206999999999996 0.47583100000000006 0.85095 1.0000\n O O13 1.0 0.31547800000000004 0.315478 0.6136659999999999 1.0000\n O O14 1.0 0.6580959999999997 0.167389 0.085559 1.0000\n O O15 1.0 0.47989499999999996 0.479895 0.8505949999999999 1.0000\n O O16 1.0 0.167389 0.658096 0.085559 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co3Ni3W2O16Cs\n_chemical_formula_sum \"Li4 Co3 Ni3 W2 O16 Cs1\"\n_cell_length_a 5.92442302\n_cell_length_b 5.92442302\n_cell_length_c 9.743585339999997\n_cell_angle_alpha 89.6495781\n_cell_angle_beta 89.6495781\n_cell_angle_gamma 60.14856860999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.663618 0.663618 0.9044489999999998 1.0000\n Li Li2 1.0 0.005474000000000001 0.005474000000000001 0.9889599999999998 1.0000\n Li Li3 1.0 0.004633999999999999 0.004634000000000001 0.4904259999999999 1.0000\n Li Li4 1.0 0.330666 0.330666 0.40380499999999997 1.0000\n Co Co1 1.0 0.832138 0.346013 0.218968 1.0000\n Co Co2 1.0 0.3460129999999998 0.832138 0.218968 1.0000\n Co Co3 1.0 0.174554 0.174554 0.721397 1.0000\n Ni Ni1 1.0 0.8301419999999999 0.830142 0.211528 1.0000\n Ni Ni2 1.0 0.6604499999999998 0.168502 0.7147269999999999 1.0000\n Ni Ni3 1.0 0.16850199999999996 0.66045 0.7147269999999999 1.0000\n W W1 1.0 0.6703890000000001 0.670389 0.490457 1.0000\n W W2 1.0 0.339449 0.339449 0.9885919999999999 1.0000\n O O1 1.0 0.8237449999999998 0.345997 0.5870709999999999 1.0000\n O O2 1.0 0.5186099999999999 0.51861 0.35147899999999993 1.0000\n O O3 1.0 0.654496 0.654496 0.11087999999999999 1.0000\n O O4 1.0 0.008054 0.008054 0.297274 1.0000\n O O5 1.0 0.015722 0.015721999999999996 0.796527 1.0000\n O O6 1.0 0.34599699999999994 0.823745 0.5870709999999999 1.0000\n O O7 1.0 0.9607489999999999 0.516214 0.349834 1.0000\n O O8 1.0 0.5162139999999998 0.960749 0.349834 1.0000\n O O9 1.0 0.17447000000000001 0.17447 0.087981 1.0000\n O O10 1.0 0.8303959999999998 0.830396 0.585511 1.0000\n O O11 1.0 0.475831 0.036207 0.85095 1.0000\n O O12 1.0 0.036206999999999996 0.47583100000000006 0.85095 1.0000\n O O13 1.0 0.31547800000000004 0.315478 0.6136659999999999 1.0000\n O O14 1.0 0.6580959999999997 0.167389 0.085559 1.0000\n O O15 1.0 0.47989499999999996 0.479895 0.8505949999999999 1.0000\n O O16 1.0 0.167389 0.658096 0.085559 1.0000\n Cs Cs1 1.0 0.14400579200000002 0.14400579200000002 0.7396839699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e807fb98-1c87-4fb1-b9ee-4f97d6013df7", "mp_id": "mp-1034797", "action_prompt": "Insert a Gd atom in the line between atoms at indices 2 and 25, and the inserted atom must be 3.80 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbNaMg14O15\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbNaMg14O15Gd\n_chemical_formula_sum \"Rb1 Na1 Mg14 O15 Gd1\"\n_cell_length_a 4.212568\n_cell_length_b 8.376669\n_cell_length_c 10.410615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.446394 1.0000\n Na Na1 1.0 0.0 0.0 0.020172 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.9818230000000001 1.0000\n Mg Mg2 1.0 0.0 0.0 0.481249 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.7597840000000003 0.985031 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.24021600000000004 0.985031 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7547430000000002 0.56998 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.245257 0.56998 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.0 0.783442 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.49999999999999994 0.76851 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.0 0.273111 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.49999999999999994 0.175411 1.0000\n Mg Mg11 1.0 0.0 0.7285490000000003 0.768849 1.0000\n Mg Mg12 1.0 0.0 0.27145100000000016 0.768849 1.0000\n Mg Mg13 1.0 0.0 0.7510000000000003 0.186439 1.0000\n Mg Mg14 1.0 0.0 0.24900000000000005 0.186439 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.787322 1.0000\n O O2 1.0 0.0 0.0 0.260165 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.186589 1.0000\n O O4 1.0 0.4999999999999999 0.766125 0.769723 1.0000\n O O5 1.0 0.4999999999999999 0.233875 0.769723 1.0000\n O O6 1.0 0.4999999999999999 0.751233 0.198501 1.0000\n O O7 1.0 0.4999999999999999 0.24876700000000002 0.198501 1.0000\n O O8 1.0 0.4999999999999999 0.0 0.965701 1.0000\n O O9 1.0 0.4999999999999999 0.49999999999999994 0.979266 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4739149999999999 1.0000\n O O11 1.0 0.4999999999999999 0.49999999999999994 0.577459 1.0000\n O O12 1.0 0.0 0.744198 0.982161 1.0000\n O O13 1.0 0.0 0.255802 0.982161 1.0000\n O O14 1.0 0.0 0.7983390000000004 0.584054 1.0000\n O O15 1.0 0.0 0.201661 0.584054 1.0000\n Gd Gd1 1.0 0.26899999999999996 0.23099999999999996 0.7085684959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0179b0f7-3cd8-48c0-af9d-e619fecc90c1", "mp_id": "mp-1033833", "action_prompt": "Insert a Fl atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.95 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRbMg6O7\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRbMg6O7Fl\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7 Fl1\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n Fl Fl1 1.0 0.4335554294599999 0.81899990824 0.6809994507599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e724bcd6-0b7d-438b-9475-54ff1b54997d", "mp_id": "mp-30794", "action_prompt": "Insert a Tl atom in the line between atoms at indices 33 and 32, and the inserted atom must be 6.90 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na30Sn8\n_chemical_formula_sum \"Na30 Sn8\"\n_cell_length_a 11.2804714\n_cell_length_b 11.28047127\n_cell_length_c 11.28047112\n_cell_angle_alpha 109.47121859\n_cell_angle_beta 109.47121835\n_cell_angle_gamma 109.47122315000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.625 0.37500000000000006 1.0000\n Na Na2 1.0 0.37500000000000006 0.24999999999999994 0.625 1.0000\n Na Na3 1.0 0.12499999999999993 0.7499999999999998 0.875 1.0000\n Na Na4 1.0 0.8750000000000001 0.12500000000000006 0.7500000000000001 1.0000\n Na Na5 1.0 0.625 0.37499999999999994 0.25 1.0000\n Na Na6 1.0 0.7500000000000001 0.8749999999999998 0.125 1.0000\n Na Na7 1.0 0.11531044 0.08485442 0.27706226 1.0000\n Na Na8 1.0 0.91514558 0.69220684 0.030455009999999998 1.0000\n Na Na9 1.0 0.16175281999999996 0.88468956 0.46954499 1.0000\n Na Na10 1.0 0.4695449900000001 0.16175282000000005 0.88468956 1.0000\n Na Na11 1.0 0.72293774 0.33824718 0.80779316 1.0000\n Na Na12 1.0 0.8077931600000001 0.7229377399999999 0.33824718 1.0000\n Na Na13 1.0 0.69220684 0.03045500999999999 0.91514558 1.0000\n Na Na14 1.0 0.8382471800000001 0.22293774 0.30779316 1.0000\n Na Na15 1.0 0.53045501 0.19220683999999996 0.41514558 1.0000\n Na Na16 1.0 0.6617528200000001 0.9695449899999999 0.38468956 1.0000\n Na Na17 1.0 0.22293774000000002 0.30779316000000007 0.83824718 1.0000\n Na Na18 1.0 0.41514558 0.5304550099999998 0.19220684 1.0000\n Na Na19 1.0 0.96954499 0.38468956 0.66175282 1.0000\n Na Na20 1.0 0.27706226 0.11531043999999999 0.08485442 1.0000\n Na Na21 1.0 0.08485441999999997 0.27706225999999995 0.11531043999999999 1.0000\n Na Na22 1.0 0.30779315999999995 0.8382471799999999 0.22293774 1.0000\n Na Na23 1.0 0.19220684000000002 0.41514558 0.53045501 1.0000\n Na Na24 1.0 0.3846895600000001 0.6617528199999999 0.9695449900000002 1.0000\n Na Na25 1.0 0.58485442 0.6153104399999999 0.77706226 1.0000\n Na Na26 1.0 0.7770622600000001 0.58485442 0.61531044 1.0000\n Na Na27 1.0 0.6153104399999999 0.7770622599999999 0.58485442 1.0000\n Na Na28 1.0 0.33824718000000004 0.8077931599999999 0.72293774 1.0000\n Na Na29 1.0 0.030455009999999928 0.9151455799999998 0.69220684 1.0000\n Na Na30 1.0 0.88468956 0.46954499 0.16175282 1.0000\n Sn Sn1 1.0 0.41787547 0.41787546999999997 0.41787547 1.0000\n Sn Sn2 1.0 0.5821245299999999 0.4999999999999998 0.0 1.0000\n Sn Sn3 1.0 0.0 0.58212453 0.4999999999999999 1.0000\n Sn Sn4 1.0 0.49999999999999994 0.0 0.58212453 1.0000\n Sn Sn5 1.0 2.952597418823711e-17 0.08212452999999999 0.4999999999999999 1.0000\n Sn Sn6 1.0 0.49999999999999994 0.0 0.08212453 1.0000\n Sn Sn7 1.0 0.08212452999999996 0.4999999999999998 0.0 1.0000\n Sn Sn8 1.0 0.9178754700000002 0.91787547 0.9178754700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na30Sn8Tl\n_chemical_formula_sum \"Na30 Sn8 Tl1\"\n_cell_length_a 11.2804714\n_cell_length_b 11.28047127\n_cell_length_c 11.28047112\n_cell_angle_alpha 109.47121859\n_cell_angle_beta 109.47121835\n_cell_angle_gamma 109.47122315000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.625 0.37500000000000006 1.0000\n Na Na2 1.0 0.37500000000000006 0.24999999999999994 0.625 1.0000\n Na Na3 1.0 0.12499999999999993 0.7499999999999998 0.875 1.0000\n Na Na4 1.0 0.8750000000000001 0.12500000000000006 0.7500000000000001 1.0000\n Na Na5 1.0 0.625 0.37499999999999994 0.25 1.0000\n Na Na6 1.0 0.7500000000000001 0.8749999999999998 0.125 1.0000\n Na Na7 1.0 0.11531044 0.08485442 0.27706226 1.0000\n Na Na8 1.0 0.91514558 0.69220684 0.030455009999999998 1.0000\n Na Na9 1.0 0.16175281999999996 0.88468956 0.46954499 1.0000\n Na Na10 1.0 0.4695449900000001 0.16175282000000005 0.88468956 1.0000\n Na Na11 1.0 0.72293774 0.33824718 0.80779316 1.0000\n Na Na12 1.0 0.8077931600000001 0.7229377399999999 0.33824718 1.0000\n Na Na13 1.0 0.69220684 0.03045500999999999 0.91514558 1.0000\n Na Na14 1.0 0.8382471800000001 0.22293774 0.30779316 1.0000\n Na Na15 1.0 0.53045501 0.19220683999999996 0.41514558 1.0000\n Na Na16 1.0 0.6617528200000001 0.9695449899999999 0.38468956 1.0000\n Na Na17 1.0 0.22293774000000002 0.30779316000000007 0.83824718 1.0000\n Na Na18 1.0 0.41514558 0.5304550099999998 0.19220684 1.0000\n Na Na19 1.0 0.96954499 0.38468956 0.66175282 1.0000\n Na Na20 1.0 0.27706226 0.11531043999999999 0.08485442 1.0000\n Na Na21 1.0 0.08485441999999997 0.27706225999999995 0.11531043999999999 1.0000\n Na Na22 1.0 0.30779315999999995 0.8382471799999999 0.22293774 1.0000\n Na Na23 1.0 0.19220684000000002 0.41514558 0.53045501 1.0000\n Na Na24 1.0 0.3846895600000001 0.6617528199999999 0.9695449900000002 1.0000\n Na Na25 1.0 0.58485442 0.6153104399999999 0.77706226 1.0000\n Na Na26 1.0 0.7770622600000001 0.58485442 0.61531044 1.0000\n Na Na27 1.0 0.6153104399999999 0.7770622599999999 0.58485442 1.0000\n Na Na28 1.0 0.33824718000000004 0.8077931599999999 0.72293774 1.0000\n Na Na29 1.0 0.030455009999999928 0.9151455799999998 0.69220684 1.0000\n Na Na30 1.0 0.88468956 0.46954499 0.16175282 1.0000\n Sn Sn1 1.0 0.41787547 0.41787546999999997 0.41787547 1.0000\n Sn Sn2 1.0 0.5821245299999999 0.4999999999999998 0.0 1.0000\n Sn Sn3 1.0 0.0 0.58212453 0.4999999999999999 1.0000\n Sn Sn4 1.0 0.49999999999999994 0.0 0.58212453 1.0000\n Sn Sn5 1.0 2.952597418823711e-17 0.08212452999999999 0.4999999999999999 1.0000\n Sn Sn6 1.0 0.49999999999999994 0.0 0.08212453 1.0000\n Sn Sn7 1.0 0.08212452999999996 0.4999999999999998 0.0 1.0000\n Sn Sn8 1.0 0.9178754700000002 0.91787547 0.9178754700000001 1.0000\n Tl Tl1 1.0 0.157 0.39933742758 0.5257871024199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37ac9610-671c-463a-a7d8-c4895b5077a3", "mp_id": "mp-2219347", "action_prompt": "Insert a F atom in the line between atoms at indices 0 and 6, and the inserted atom must be 2.50 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe4Mo2W2S4F\n_chemical_formula_sum \"Mg1 Te4 Mo2 W2 S4 F1\"\n_cell_length_a 3.367064\n_cell_length_b 3.36752034\n_cell_length_c 43.793182630000004\n_cell_angle_alpha 89.87165726\n_cell_angle_beta 89.99991883\n_cell_angle_gamma 119.99544402000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6664329999999998 0.332838 0.37837999999999994 1.0000\n Te Te1 1.0 0.3329190000000001 0.6658400000000001 0.700857 1.0000\n Te Te2 1.0 0.667349 0.334702 0.05075299999999999 1.0000\n Te Te3 1.0 0.6656439999999999 0.331298 0.13692 1.0000\n Te Te4 1.0 0.33447600000000005 0.6689540000000002 0.614138 1.0000\n Mo Mo1 1.0 0.33319 0.666383 0.09382300000000002 1.0000\n Mo Mo2 1.0 0.332755 0.665511 0.474164 1.0000\n W W1 1.0 0.665133 0.330269 0.273387 1.0000\n W W2 1.0 0.6669630000000001 0.33392700000000003 0.657506 1.0000\n S S1 1.0 0.331077 0.662158 0.308022 1.0000\n S S2 1.0 0.6667049999999999 0.33341000000000004 0.439775 1.0000\n S S3 1.0 0.665483 0.330967 0.508367 1.0000\n S S4 1.0 0.332585 0.665171 0.23897700000000002 1.0000\n F F1 1.0 0.48591320199999993 0.5128140929999999 0.430199144 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37e6daac-9f18-4916-ae87-2eac75a9b06a", "mp_id": "mp-1033378", "action_prompt": "Insert a Si atom in the line between atoms at indices 15 and 0, and the inserted atom must be 0.89 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6CrBiO8\n_chemical_formula_sum \"Mg6 Cr1 Bi1 O8\"\n_cell_length_a 9.14803218\n_cell_length_b 4.48557092\n_cell_length_c 4.48557092\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27181798 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.72818202 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27181798 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.72818202 0.4999999999999999 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27510358 0.0 0.0 1.0000\n O O2 1.0 0.72489642 0.0 0.0 1.0000\n O O3 1.0 0.272043 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.727957 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6CrBiO8Si\n_chemical_formula_sum \"Mg6 Cr1 Bi1 O8 Si1\"\n_cell_length_a 9.14803218\n_cell_length_b 4.48557092\n_cell_length_c 4.48557092\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27181798 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.72818202 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27181798 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.72818202 0.4999999999999999 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27510358 0.0 0.0 1.0000\n O O2 1.0 0.72489642 0.0 0.0 1.0000\n O O3 1.0 0.272043 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.727957 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Si Si1 1.0 0.4999999999999999 0.30149999999999993 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7f0a354-021a-45bd-80f8-1c28a0895064", "mp_id": "mp-706430", "action_prompt": "Insert a Nb atom in the line between atoms at indices 21 and 16, and the inserted atom must be 1.16 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural H12N4O16\n_chemical_formula_sum \"H12 N4 O16\"\n_cell_length_a 6.168374\n_cell_length_b 6.302972\n_cell_length_c 9.270461\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.420353 0.51511 0.764383 1.0000\n H H2 1.0 0.9203529999999999 0.4848900000000001 0.235617 1.0000\n H H3 1.0 0.9203529999999999 0.9848900000000003 0.264383 1.0000\n H H4 1.0 0.420353 0.01511 0.735617 1.0000\n H H5 1.0 0.14071399999999998 0.43189 0.311709 1.0000\n H H6 1.0 0.640714 0.56811 0.688291 1.0000\n H H7 1.0 0.640714 0.06811 0.811709 1.0000\n H H8 1.0 0.14071399999999998 0.93189 0.188291 1.0000\n H H9 1.0 0.8822619999999999 0.823742 0.05848799999999999 1.0000\n H H10 1.0 0.382262 0.176258 0.9415120000000001 1.0000\n H H11 1.0 0.382262 0.676258 0.558488 1.0000\n H H12 1.0 0.8822619999999999 0.323742 0.441512 1.0000\n N N1 1.0 0.49116899999999986 0.8187450000000002 0.388528 1.0000\n N N2 1.0 0.991169 0.181255 0.611472 1.0000\n N N3 1.0 0.991169 0.6812550000000002 0.888528 1.0000\n N N4 1.0 0.49116899999999986 0.318745 0.111472 1.0000\n O O1 1.0 0.673271 0.7884140000000002 0.439697 1.0000\n O O2 1.0 0.17327099999999998 0.211586 0.560303 1.0000\n O O3 1.0 0.17327099999999998 0.7115860000000003 0.939697 1.0000\n O O4 1.0 0.673271 0.28841400000000006 0.060303 1.0000\n O O5 1.0 0.315973 0.746626 0.46466 1.0000\n O O6 1.0 0.8159729999999997 0.253374 0.53534 1.0000\n O O7 1.0 0.8159729999999997 0.753374 0.96466 1.0000\n O O8 1.0 0.315973 0.246626 0.03534 1.0000\n O O9 1.0 0.4497439999999999 0.9083600000000001 0.273917 1.0000\n O O10 1.0 0.949744 0.09164000000000001 0.726083 1.0000\n O O11 1.0 0.949744 0.59164 0.7739169999999999 1.0000\n O O12 1.0 0.4497439999999999 0.40836 0.22608299999999998 1.0000\n O O13 1.0 0.987212 0.892993 0.192924 1.0000\n O O14 1.0 0.48721199999999987 0.10700700000000002 0.807076 1.0000\n O O15 1.0 0.48721199999999987 0.607007 0.692924 1.0000\n O O16 1.0 0.987212 0.392993 0.307076 1.0000\n", "output": "data_image0\n_chemical_formula_structural H12N4O16Nb\n_chemical_formula_sum \"H12 N4 O16 Nb1\"\n_cell_length_a 6.168374\n_cell_length_b 6.302972\n_cell_length_c 9.270461\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.420353 0.51511 0.764383 1.0000\n H H2 1.0 0.9203529999999999 0.4848900000000001 0.235617 1.0000\n H H3 1.0 0.9203529999999999 0.9848900000000003 0.264383 1.0000\n H H4 1.0 0.420353 0.01511 0.735617 1.0000\n H H5 1.0 0.14071399999999998 0.43189 0.311709 1.0000\n H H6 1.0 0.640714 0.56811 0.688291 1.0000\n H H7 1.0 0.640714 0.06811 0.811709 1.0000\n H H8 1.0 0.14071399999999998 0.93189 0.188291 1.0000\n H H9 1.0 0.8822619999999999 0.823742 0.05848799999999999 1.0000\n H H10 1.0 0.382262 0.176258 0.9415120000000001 1.0000\n H H11 1.0 0.382262 0.676258 0.558488 1.0000\n H H12 1.0 0.8822619999999999 0.323742 0.441512 1.0000\n N N1 1.0 0.49116899999999986 0.8187450000000002 0.388528 1.0000\n N N2 1.0 0.991169 0.181255 0.611472 1.0000\n N N3 1.0 0.991169 0.6812550000000002 0.888528 1.0000\n N N4 1.0 0.49116899999999986 0.318745 0.111472 1.0000\n O O1 1.0 0.673271 0.7884140000000002 0.439697 1.0000\n O O2 1.0 0.17327099999999998 0.211586 0.560303 1.0000\n O O3 1.0 0.17327099999999998 0.7115860000000003 0.939697 1.0000\n O O4 1.0 0.673271 0.28841400000000006 0.060303 1.0000\n O O5 1.0 0.315973 0.746626 0.46466 1.0000\n O O6 1.0 0.8159729999999997 0.253374 0.53534 1.0000\n O O7 1.0 0.8159729999999997 0.753374 0.96466 1.0000\n O O8 1.0 0.315973 0.246626 0.03534 1.0000\n O O9 1.0 0.4497439999999999 0.9083600000000001 0.273917 1.0000\n O O10 1.0 0.949744 0.09164000000000001 0.726083 1.0000\n O O11 1.0 0.949744 0.59164 0.7739169999999999 1.0000\n O O12 1.0 0.4497439999999999 0.40836 0.22608299999999998 1.0000\n O O13 1.0 0.987212 0.892993 0.192924 1.0000\n O O14 1.0 0.48721199999999987 0.10700700000000002 0.807076 1.0000\n O O15 1.0 0.48721199999999987 0.607007 0.692924 1.0000\n O O16 1.0 0.987212 0.392993 0.307076 1.0000\n Nb Nb1 1.0 0.7700229559999998 0.42565688 0.504542954 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17736e77-203e-4bb7-a1eb-d275248e8a07", "mp_id": "mp-1213717", "action_prompt": "Insert a Ni atom in the line between atoms at indices 14 and 5, and the inserted atom must be 1.47 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Sb4F20\n_chemical_formula_sum \"Cs8 Sb4 F20\"\n_cell_length_a 6.7017\n_cell_length_b 8.5046\n_cell_length_c 13.056831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.001372 0.222926 1.0000\n Cs Cs2 1.0 0.75 0.9986279999999998 0.777074 1.0000\n Cs Cs3 1.0 0.75 0.49862799999999996 0.722926 1.0000\n Cs Cs4 1.0 0.25 0.501372 0.27707399999999993 1.0000\n Cs Cs5 1.0 0.25 0.659289 0.9193679999999999 1.0000\n Cs Cs6 1.0 0.75 0.340711 0.080632 1.0000\n Cs Cs7 1.0 0.75 0.840711 0.419368 1.0000\n Cs Cs8 1.0 0.25 0.159289 0.580632 1.0000\n Sb Sb1 1.0 0.25 0.672462 0.564056 1.0000\n Sb Sb2 1.0 0.75 0.327538 0.435944 1.0000\n Sb Sb3 1.0 0.75 0.827538 0.064056 1.0000\n Sb Sb4 1.0 0.25 0.172462 0.935944 1.0000\n F F1 1.0 0.25 0.815529 0.4143969999999999 1.0000\n F F2 1.0 0.75 0.184471 0.585603 1.0000\n F F3 1.0 0.75 0.684471 0.9143969999999998 1.0000\n F F4 1.0 0.25 0.315529 0.085603 1.0000\n F F5 1.0 0.023894 0.816578 0.62483 1.0000\n F F6 1.0 0.976106 0.183422 0.37516999999999995 1.0000\n F F7 1.0 0.976106 0.683422 0.12482999999999995 1.0000\n F F8 1.0 0.523894 0.183422 0.37516999999999995 1.0000\n F F9 1.0 0.023894 0.316578 0.87517 1.0000\n F F10 1.0 0.476106 0.816578 0.62483 1.0000\n F F11 1.0 0.476106 0.316578 0.87517 1.0000\n F F12 1.0 0.523894 0.683422 0.12482999999999995 1.0000\n F F13 1.0 0.0 0.4999999999999999 0.49999999999999983 1.0000\n F F14 1.0 0.0 0.0 0.0 1.0000\n F F15 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999983 1.0000\n F F16 1.0 0.49999999999999994 0.0 0.0 1.0000\n F F17 1.0 0.25 0.53856 0.7000679999999998 1.0000\n F F18 1.0 0.75 0.46144 0.299932 1.0000\n F F19 1.0 0.75 0.9614400000000001 0.20006799999999997 1.0000\n F F20 1.0 0.25 0.03856 0.7999319999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Sb4F20Ni\n_chemical_formula_sum \"Cs8 Sb4 F20 Ni1\"\n_cell_length_a 6.7017\n_cell_length_b 8.5046\n_cell_length_c 13.056831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.001372 0.222926 1.0000\n Cs Cs2 1.0 0.75 0.9986279999999998 0.777074 1.0000\n Cs Cs3 1.0 0.75 0.49862799999999996 0.722926 1.0000\n Cs Cs4 1.0 0.25 0.501372 0.27707399999999993 1.0000\n Cs Cs5 1.0 0.25 0.659289 0.9193679999999999 1.0000\n Cs Cs6 1.0 0.75 0.340711 0.080632 1.0000\n Cs Cs7 1.0 0.75 0.840711 0.419368 1.0000\n Cs Cs8 1.0 0.25 0.159289 0.580632 1.0000\n Sb Sb1 1.0 0.25 0.672462 0.564056 1.0000\n Sb Sb2 1.0 0.75 0.327538 0.435944 1.0000\n Sb Sb3 1.0 0.75 0.827538 0.064056 1.0000\n Sb Sb4 1.0 0.25 0.172462 0.935944 1.0000\n F F1 1.0 0.25 0.815529 0.4143969999999999 1.0000\n F F2 1.0 0.75 0.184471 0.585603 1.0000\n F F3 1.0 0.75 0.684471 0.9143969999999998 1.0000\n F F4 1.0 0.25 0.315529 0.085603 1.0000\n F F5 1.0 0.023894 0.816578 0.62483 1.0000\n F F6 1.0 0.976106 0.183422 0.37516999999999995 1.0000\n F F7 1.0 0.976106 0.683422 0.12482999999999995 1.0000\n F F8 1.0 0.523894 0.183422 0.37516999999999995 1.0000\n F F9 1.0 0.023894 0.316578 0.87517 1.0000\n F F10 1.0 0.476106 0.816578 0.62483 1.0000\n F F11 1.0 0.476106 0.316578 0.87517 1.0000\n F F12 1.0 0.523894 0.683422 0.12482999999999995 1.0000\n F F13 1.0 0.0 0.4999999999999999 0.49999999999999983 1.0000\n F F14 1.0 0.0 0.0 0.0 1.0000\n F F15 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999983 1.0000\n F F16 1.0 0.49999999999999994 0.0 0.0 1.0000\n F F17 1.0 0.25 0.53856 0.7000679999999998 1.0000\n F F18 1.0 0.75 0.46144 0.299932 1.0000\n F F19 1.0 0.75 0.9614400000000001 0.20006799999999997 1.0000\n F F20 1.0 0.25 0.03856 0.7999319999999998 1.0000\n Ni Ni1 1.0 0.75 0.6397822000000001 0.8060075499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2315ca5-ee58-41fc-8126-2618392baf1a", "mp_id": "mp-1227514", "action_prompt": "Insert a O atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.16 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O14\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O14\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O15\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O15\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n O O15 1.0 0.22427283999999997 0.192294234 0.6641307659999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42526a7c-b98f-40ba-a740-3e523abe6d64", "mp_id": "mp-780049", "action_prompt": "Insert a Te atom in the line between atoms at indices 1 and 9, and the inserted atom must be 4.96 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ta14O38\n_chemical_formula_sum \"Lu2 Ta14 O38\"\n_cell_length_a 6.24806164\n_cell_length_b 6.2480616399999995\n_cell_length_c 20.039688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999617999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.666667 0.33333300000000005 0.0 1.0000\n Lu Lu2 1.0 0.666667 0.33333300000000005 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.693733 0.027536000000000005 0.344834 1.0000\n Ta Ta2 1.0 0.693733 0.027536000000000005 0.155166 1.0000\n Ta Ta3 1.0 0.972464 0.306267 0.844834 1.0000\n Ta Ta4 1.0 0.972464 0.306267 0.655166 1.0000\n Ta Ta5 1.0 0.6937330000000003 0.6661970000000002 0.844834 1.0000\n Ta Ta6 1.0 0.6937330000000003 0.6661970000000002 0.655166 1.0000\n Ta Ta7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ta Ta8 1.0 0.0 0.0 0.0 1.0000\n Ta Ta9 1.0 0.972464 0.6661970000000002 0.155166 1.0000\n Ta Ta10 1.0 0.972464 0.6661970000000002 0.344834 1.0000\n Ta Ta11 1.0 0.333803 0.306267 0.155166 1.0000\n Ta Ta12 1.0 0.333803 0.306267 0.344834 1.0000\n Ta Ta13 1.0 0.333803 0.027536000000000005 0.844834 1.0000\n Ta Ta14 1.0 0.333803 0.027536000000000005 0.655166 1.0000\n O O1 1.0 0.332867 0.41891000000000006 0.653055 1.0000\n O O2 1.0 0.332867 0.41891000000000006 0.8469449999999998 1.0000\n O O3 1.0 0.37634500000000004 0.2932100000000001 0.25 1.0000\n O O4 1.0 0.5810899999999998 0.667133 0.346945 1.0000\n O O5 1.0 0.5810899999999998 0.667133 0.153055 1.0000\n O O6 1.0 0.37634499999999993 0.083135 0.7500000000000001 1.0000\n O O7 1.0 0.3328670000000002 0.9139570000000002 0.153055 1.0000\n O O8 1.0 0.3328670000000002 0.9139570000000002 0.346945 1.0000\n O O9 1.0 0.7067899999999999 0.623655 0.7500000000000001 1.0000\n O O10 1.0 0.666667 0.33333300000000005 0.130514 1.0000\n O O11 1.0 0.666667 0.33333300000000005 0.8694860000000001 1.0000\n O O12 1.0 0.666667 0.33333300000000005 0.630514 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.369486 1.0000\n O O14 1.0 0.9168649999999999 0.623655 0.25 1.0000\n O O15 1.0 0.5810900000000001 0.9139570000000002 0.653055 1.0000\n O O16 1.0 0.5810900000000001 0.9139570000000002 0.8469449999999998 1.0000\n O O17 1.0 0.7067899999999999 0.083135 0.25 1.0000\n O O18 1.0 0.7599029999999999 0.053188 0.054879 1.0000\n O O19 1.0 0.7599029999999999 0.053188 0.445121 1.0000\n O O20 1.0 0.08604299999999991 0.667133 0.653055 1.0000\n O O21 1.0 0.08604299999999991 0.667133 0.8469449999999998 1.0000\n O O22 1.0 0.9168649999999999 0.2932100000000001 0.7500000000000001 1.0000\n O O23 1.0 0.946812 0.24009700000000003 0.945121 1.0000\n O O24 1.0 0.946812 0.24009700000000003 0.554879 1.0000\n O O25 1.0 0.08604300000000004 0.41891000000000006 0.346945 1.0000\n O O26 1.0 0.08604300000000004 0.41891000000000006 0.153055 1.0000\n O O27 1.0 0.7599029999999999 0.7067150000000001 0.554879 1.0000\n O O28 1.0 0.7599029999999999 0.7067150000000001 0.945121 1.0000\n O O29 1.0 0.0 0.0 0.334139 1.0000\n O O30 1.0 0.0 0.0 0.834139 1.0000\n O O31 1.0 0.0 0.0 0.665861 1.0000\n O O32 1.0 0.0 0.0 0.165861 1.0000\n O O33 1.0 0.946812 0.7067150000000001 0.054879 1.0000\n O O34 1.0 0.946812 0.7067150000000001 0.445121 1.0000\n O O35 1.0 0.293285 0.24009700000000003 0.054879 1.0000\n O O36 1.0 0.293285 0.24009700000000003 0.445121 1.0000\n O O37 1.0 0.293285 0.053188 0.945121 1.0000\n O O38 1.0 0.293285 0.053188 0.554879 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ta14O38Te\n_chemical_formula_sum \"Lu2 Ta14 O38 Te1\"\n_cell_length_a 6.24806164\n_cell_length_b 6.2480616399999995\n_cell_length_c 20.039688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999617999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.666667 0.33333300000000005 0.0 1.0000\n Lu Lu2 1.0 0.666667 0.33333300000000005 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.693733 0.027536000000000005 0.344834 1.0000\n Ta Ta2 1.0 0.693733 0.027536000000000005 0.155166 1.0000\n Ta Ta3 1.0 0.972464 0.306267 0.844834 1.0000\n Ta Ta4 1.0 0.972464 0.306267 0.655166 1.0000\n Ta Ta5 1.0 0.6937330000000003 0.6661970000000002 0.844834 1.0000\n Ta Ta6 1.0 0.6937330000000003 0.6661970000000002 0.655166 1.0000\n Ta Ta7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ta Ta8 1.0 0.0 0.0 0.0 1.0000\n Ta Ta9 1.0 0.972464 0.6661970000000002 0.155166 1.0000\n Ta Ta10 1.0 0.972464 0.6661970000000002 0.344834 1.0000\n Ta Ta11 1.0 0.333803 0.306267 0.155166 1.0000\n Ta Ta12 1.0 0.333803 0.306267 0.344834 1.0000\n Ta Ta13 1.0 0.333803 0.027536000000000005 0.844834 1.0000\n Ta Ta14 1.0 0.333803 0.027536000000000005 0.655166 1.0000\n O O1 1.0 0.332867 0.41891000000000006 0.653055 1.0000\n O O2 1.0 0.332867 0.41891000000000006 0.8469449999999998 1.0000\n O O3 1.0 0.37634500000000004 0.2932100000000001 0.25 1.0000\n O O4 1.0 0.5810899999999998 0.667133 0.346945 1.0000\n O O5 1.0 0.5810899999999998 0.667133 0.153055 1.0000\n O O6 1.0 0.37634499999999993 0.083135 0.7500000000000001 1.0000\n O O7 1.0 0.3328670000000002 0.9139570000000002 0.153055 1.0000\n O O8 1.0 0.3328670000000002 0.9139570000000002 0.346945 1.0000\n O O9 1.0 0.7067899999999999 0.623655 0.7500000000000001 1.0000\n O O10 1.0 0.666667 0.33333300000000005 0.130514 1.0000\n O O11 1.0 0.666667 0.33333300000000005 0.8694860000000001 1.0000\n O O12 1.0 0.666667 0.33333300000000005 0.630514 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.369486 1.0000\n O O14 1.0 0.9168649999999999 0.623655 0.25 1.0000\n O O15 1.0 0.5810900000000001 0.9139570000000002 0.653055 1.0000\n O O16 1.0 0.5810900000000001 0.9139570000000002 0.8469449999999998 1.0000\n O O17 1.0 0.7067899999999999 0.083135 0.25 1.0000\n O O18 1.0 0.7599029999999999 0.053188 0.054879 1.0000\n O O19 1.0 0.7599029999999999 0.053188 0.445121 1.0000\n O O20 1.0 0.08604299999999991 0.667133 0.653055 1.0000\n O O21 1.0 0.08604299999999991 0.667133 0.8469449999999998 1.0000\n O O22 1.0 0.9168649999999999 0.2932100000000001 0.7500000000000001 1.0000\n O O23 1.0 0.946812 0.24009700000000003 0.945121 1.0000\n O O24 1.0 0.946812 0.24009700000000003 0.554879 1.0000\n O O25 1.0 0.08604300000000004 0.41891000000000006 0.346945 1.0000\n O O26 1.0 0.08604300000000004 0.41891000000000006 0.153055 1.0000\n O O27 1.0 0.7599029999999999 0.7067150000000001 0.554879 1.0000\n O O28 1.0 0.7599029999999999 0.7067150000000001 0.945121 1.0000\n O O29 1.0 0.0 0.0 0.334139 1.0000\n O O30 1.0 0.0 0.0 0.834139 1.0000\n O O31 1.0 0.0 0.0 0.665861 1.0000\n O O32 1.0 0.0 0.0 0.165861 1.0000\n O O33 1.0 0.946812 0.7067150000000001 0.054879 1.0000\n O O34 1.0 0.946812 0.7067150000000001 0.445121 1.0000\n O O35 1.0 0.293285 0.24009700000000003 0.054879 1.0000\n O O36 1.0 0.293285 0.24009700000000003 0.445121 1.0000\n O O37 1.0 0.293285 0.053188 0.945121 1.0000\n O O38 1.0 0.293285 0.053188 0.554879 1.0000\n Te Te1 1.0 0.35600017799999994 0.17799982200000003 0.26699999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f30d7a15-b103-440c-b360-de6342b20fc3", "mp_id": "mp-13514", "action_prompt": "Insert a Os atom in the line between atoms at indices 13 and 12, and the inserted atom must be 4.94 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4B4O12\n_chemical_formula_sum \"Nd4 B4 O12\"\n_cell_length_a 6.29114009\n_cell_length_b 6.5846141\n_cell_length_c 6.572748450000001\n_cell_angle_alpha 93.73771251\n_cell_angle_beta 108.44664408\n_cell_angle_gamma 108.27378549999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.56637727 0.78759532 0.19069145999999998 1.0000\n Nd Nd2 1.0 0.43362272999999996 0.21240468000000004 0.8093085399999999 1.0000\n Nd Nd3 1.0 0.9294982800000001 0.6442914600000001 0.72455385 1.0000\n Nd Nd4 1.0 0.07050172 0.3557085400000001 0.27544614999999995 1.0000\n B B1 1.0 0.496268 0.72258682 0.72253305 1.0000\n B B2 1.0 0.5037320000000001 0.27741318 0.27746694999999993 1.0000\n B B3 1.0 0.027430349999999954 0.79036419 0.24231751 1.0000\n B B4 1.0 0.97256965 0.20963581 0.75768249 1.0000\n O O1 1.0 0.4866983 0.28278216000000006 0.47808277 1.0000\n O O2 1.0 0.5133017 0.71721784 0.52191723 1.0000\n O O3 1.0 0.85243447 0.27997197 0.87357615 1.0000\n O O4 1.0 0.14756553000000006 0.7200280300000002 0.12642285 1.0000\n O O5 1.0 0.62778913 0.16979365 0.20076594999999994 1.0000\n O O6 1.0 0.37221087 0.8302063500000002 0.7992340499999998 1.0000\n O O7 1.0 0.98516935 0.9803156300000001 0.23983368999999996 1.0000\n O O8 1.0 0.014830649999999966 0.019684369999999975 0.7601663099999999 1.0000\n O O9 1.0 0.38174494999999997 0.3820437400000001 0.12933087 1.0000\n O O10 1.0 0.6182550499999999 0.61795626 0.8706691299999999 1.0000\n O O11 1.0 0.08743618 0.35844979 0.64852263 1.0000\n O O12 1.0 0.91256282 0.64155021 0.35147736999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4B4O12Os\n_chemical_formula_sum \"Nd4 B4 O12 Os1\"\n_cell_length_a 6.29114009\n_cell_length_b 6.5846141\n_cell_length_c 6.572748450000001\n_cell_angle_alpha 93.73771251\n_cell_angle_beta 108.44664408\n_cell_angle_gamma 108.27378549999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.56637727 0.78759532 0.19069145999999998 1.0000\n Nd Nd2 1.0 0.43362272999999996 0.21240468000000004 0.8093085399999999 1.0000\n Nd Nd3 1.0 0.9294982800000001 0.6442914600000001 0.72455385 1.0000\n Nd Nd4 1.0 0.07050172 0.3557085400000001 0.27544614999999995 1.0000\n B B1 1.0 0.496268 0.72258682 0.72253305 1.0000\n B B2 1.0 0.5037320000000001 0.27741318 0.27746694999999993 1.0000\n B B3 1.0 0.027430349999999954 0.79036419 0.24231751 1.0000\n B B4 1.0 0.97256965 0.20963581 0.75768249 1.0000\n O O1 1.0 0.4866983 0.28278216000000006 0.47808277 1.0000\n O O2 1.0 0.5133017 0.71721784 0.52191723 1.0000\n O O3 1.0 0.85243447 0.27997197 0.87357615 1.0000\n O O4 1.0 0.14756553000000006 0.7200280300000002 0.12642285 1.0000\n O O5 1.0 0.62778913 0.16979365 0.20076594999999994 1.0000\n O O6 1.0 0.37221087 0.8302063500000002 0.7992340499999998 1.0000\n O O7 1.0 0.98516935 0.9803156300000001 0.23983368999999996 1.0000\n O O8 1.0 0.014830649999999966 0.019684369999999975 0.7601663099999999 1.0000\n O O9 1.0 0.38174494999999997 0.3820437400000001 0.12933087 1.0000\n O O10 1.0 0.6182550499999999 0.61795626 0.8706691299999999 1.0000\n O O11 1.0 0.08743618 0.35844979 0.64852263 1.0000\n O O12 1.0 0.91256282 0.64155021 0.35147736999999996 1.0000\n Os Os1 1.0 0.5644057215200001 0.33357599960000006 0.34918603879999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0abf12ef-d58c-4965-9d40-bc747ec16a7b", "mp_id": "mp-735530", "action_prompt": "Insert a Cf atom in the line between atoms at indices 21 and 14, and the inserted atom must be 4.06 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Fe3P6HO22\n_chemical_formula_sum \"Ba2 Fe3 P6 H1 O22\"\n_cell_length_a 4.919701\n_cell_length_b 8.00249343\n_cell_length_c 11.42330261\n_cell_angle_alpha 89.27073239\n_cell_angle_beta 89.2849342\n_cell_angle_gamma 87.13515349000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.732525 0.004771 0.175399 1.0000\n Ba Ba2 1.0 0.267475 0.9952290000000001 0.824601 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.724645 0.49354000000000015 0.20507999999999998 1.0000\n Fe Fe3 1.0 0.275355 0.5064600000000004 0.79492 1.0000\n P P1 1.0 0.184471 0.704083 0.051241 1.0000\n P P2 1.0 0.8155289999999998 0.295917 0.9487589999999999 1.0000\n P P3 1.0 0.237141 0.300837 0.343444 1.0000\n P P4 1.0 0.7628589999999998 0.6991630000000003 0.656556 1.0000\n P P5 1.0 0.525458 0.757152 0.424509 1.0000\n P P6 1.0 0.474542 0.24284800000000004 0.575491 1.0000\n H H1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.921355 0.681132 0.12363799999999998 1.0000\n O O2 1.0 0.07864499999999999 0.31886800000000015 0.876362 1.0000\n O O3 1.0 0.408511 0.565142 0.08702 1.0000\n O O4 1.0 0.591489 0.434858 0.91298 1.0000\n O O5 1.0 0.271426 0.884433 0.070427 1.0000\n O O6 1.0 0.728574 0.11556700000000002 0.929573 1.0000\n O O7 1.0 0.141021 0.678844 0.9178849999999998 1.0000\n O O8 1.0 0.858979 0.321156 0.082115 1.0000\n O O9 1.0 0.13153 0.12204900000000009 0.348819 1.0000\n O O10 1.0 0.86847 0.8779510000000004 0.651181 1.0000\n O O11 1.0 0.020772 0.43438 0.310105 1.0000\n O O12 1.0 0.9792279999999999 0.56562 0.689895 1.0000\n O O13 1.0 0.673257 0.646758 0.526861 1.0000\n O O14 1.0 0.326743 0.35324200000000017 0.4731389999999999 1.0000\n O O15 1.0 0.4915669999999998 0.3004660000000002 0.263496 1.0000\n O O16 1.0 0.508433 0.699534 0.7365039999999999 1.0000\n O O17 1.0 0.691292 0.9151060000000003 0.407203 1.0000\n O O18 1.0 0.3087080000000001 0.084894 0.592797 1.0000\n O O19 1.0 0.231045 0.796729 0.460332 1.0000\n O O20 1.0 0.768955 0.20327100000000003 0.539668 1.0000\n O O21 1.0 0.544349 0.6555220000000004 0.312661 1.0000\n O O22 1.0 0.4556509999999999 0.3444780000000002 0.687339 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Fe3P6HO22Cf\n_chemical_formula_sum \"Ba2 Fe3 P6 H1 O22 Cf1\"\n_cell_length_a 4.919701\n_cell_length_b 8.00249343\n_cell_length_c 11.42330261\n_cell_angle_alpha 89.27073239\n_cell_angle_beta 89.2849342\n_cell_angle_gamma 87.13515349000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.732525 0.004771 0.175399 1.0000\n Ba Ba2 1.0 0.267475 0.9952290000000001 0.824601 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.724645 0.49354000000000015 0.20507999999999998 1.0000\n Fe Fe3 1.0 0.275355 0.5064600000000004 0.79492 1.0000\n P P1 1.0 0.184471 0.704083 0.051241 1.0000\n P P2 1.0 0.8155289999999998 0.295917 0.9487589999999999 1.0000\n P P3 1.0 0.237141 0.300837 0.343444 1.0000\n P P4 1.0 0.7628589999999998 0.6991630000000003 0.656556 1.0000\n P P5 1.0 0.525458 0.757152 0.424509 1.0000\n P P6 1.0 0.474542 0.24284800000000004 0.575491 1.0000\n H H1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.921355 0.681132 0.12363799999999998 1.0000\n O O2 1.0 0.07864499999999999 0.31886800000000015 0.876362 1.0000\n O O3 1.0 0.408511 0.565142 0.08702 1.0000\n O O4 1.0 0.591489 0.434858 0.91298 1.0000\n O O5 1.0 0.271426 0.884433 0.070427 1.0000\n O O6 1.0 0.728574 0.11556700000000002 0.929573 1.0000\n O O7 1.0 0.141021 0.678844 0.9178849999999998 1.0000\n O O8 1.0 0.858979 0.321156 0.082115 1.0000\n O O9 1.0 0.13153 0.12204900000000009 0.348819 1.0000\n O O10 1.0 0.86847 0.8779510000000004 0.651181 1.0000\n O O11 1.0 0.020772 0.43438 0.310105 1.0000\n O O12 1.0 0.9792279999999999 0.56562 0.689895 1.0000\n O O13 1.0 0.673257 0.646758 0.526861 1.0000\n O O14 1.0 0.326743 0.35324200000000017 0.4731389999999999 1.0000\n O O15 1.0 0.4915669999999998 0.3004660000000002 0.263496 1.0000\n O O16 1.0 0.508433 0.699534 0.7365039999999999 1.0000\n O O17 1.0 0.691292 0.9151060000000003 0.407203 1.0000\n O O18 1.0 0.3087080000000001 0.084894 0.592797 1.0000\n O O19 1.0 0.231045 0.796729 0.460332 1.0000\n O O20 1.0 0.768955 0.20327100000000003 0.539668 1.0000\n O O21 1.0 0.544349 0.6555220000000004 0.312661 1.0000\n O O22 1.0 0.4556509999999999 0.3444780000000002 0.687339 1.0000\n Cf Cf1 1.0 0.615032591 0.7055932410000001 0.34032828899999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e9b589e-96cc-48d6-9f8a-1223cb11faea", "mp_id": "mp-559593", "action_prompt": "Insert a Lr atom in the line between atoms at indices 19 and 25, and the inserted atom must be 1.77 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6Lr\n_chemical_formula_sum \"P3 S9 N15 F6 Lr1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n Lr Lr1 1.0 0.3956732279999998 0.7148696239999999 0.203014148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9915259e-b586-43ce-9677-068ffab6bc4b", "mp_id": "mp-555541", "action_prompt": "Insert a Sc atom in the line between atoms at indices 25 and 13, and the inserted atom must be 2.67 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C4N8O16\n_chemical_formula_sum \"K4 C4 N8 O16\"\n_cell_length_a 7.67341916\n_cell_length_b 7.67341916\n_cell_length_c 9.15047742\n_cell_angle_alpha 75.97483683\n_cell_angle_beta 75.97483683\n_cell_angle_gamma 61.05566727000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9762770000000001 0.666652 0.294602 1.0000\n K K2 1.0 0.333348 0.023723 0.205398 1.0000\n K K3 1.0 0.02372300000000002 0.33334799999999987 0.7053980000000002 1.0000\n K K4 1.0 0.6666519999999999 0.976277 0.794602 1.0000\n C C1 1.0 0.31751299999999993 0.7243310000000001 0.66772 1.0000\n C C2 1.0 0.27566900000000005 0.6824870000000001 0.83228 1.0000\n C C3 1.0 0.6824870000000001 0.27566900000000005 0.33228000000000013 1.0000\n C C4 1.0 0.7243310000000003 0.317513 0.16772 1.0000\n N N1 1.0 0.2587809999999999 0.815134 0.920917 1.0000\n N N2 1.0 0.500766 0.267689 0.401209 1.0000\n N N3 1.0 0.18486599999999997 0.741219 0.579083 1.0000\n N N4 1.0 0.741219 0.18486600000000003 0.079083 1.0000\n N N5 1.0 0.8151340000000001 0.25878100000000015 0.420917 1.0000\n N N6 1.0 0.7323110000000004 0.499234 0.09879100000000003 1.0000\n N N7 1.0 0.49923400000000007 0.732311 0.598791 1.0000\n N N8 1.0 0.2676890000000003 0.500766 0.901209 1.0000\n O O1 1.0 0.7850370000000007 0.23236000000000004 0.564578 1.0000\n O O2 1.0 0.6293860000000001 0.6709460000000002 0.685741 1.0000\n O O3 1.0 0.530864 0.7996830000000001 0.461162 1.0000\n O O4 1.0 0.4691360000000003 0.20031699999999997 0.538838 1.0000\n O O5 1.0 0.6709460000000004 0.6293860000000001 0.185741 1.0000\n O O6 1.0 0.030147999999999987 0.718934 0.650532 1.0000\n O O7 1.0 0.9698520000000006 0.281066 0.349468 1.0000\n O O8 1.0 0.7189340000000003 0.030148000000000005 0.150532 1.0000\n O O9 1.0 0.23236000000000004 0.785037 0.064578 1.0000\n O O10 1.0 0.7996830000000001 0.530864 0.9611620000000001 1.0000\n O O11 1.0 0.7676400000000001 0.214963 0.935422 1.0000\n O O12 1.0 0.329054 0.370614 0.814259 1.0000\n O O13 1.0 0.37061400000000005 0.32905400000000007 0.31425900000000007 1.0000\n O O14 1.0 0.21496299999999993 0.76764 0.435422 1.0000\n O O15 1.0 0.281066 0.969852 0.849468 1.0000\n O O16 1.0 0.200317 0.469136 0.038838 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C4N8O16Sc\n_chemical_formula_sum \"K4 C4 N8 O16 Sc1\"\n_cell_length_a 7.67341916\n_cell_length_b 7.67341916\n_cell_length_c 9.15047742\n_cell_angle_alpha 75.97483683\n_cell_angle_beta 75.97483683\n_cell_angle_gamma 61.05566727000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.9762770000000001 0.666652 0.294602 1.0000\n K K2 1.0 0.333348 0.023723 0.205398 1.0000\n K K3 1.0 0.02372300000000002 0.33334799999999987 0.7053980000000002 1.0000\n K K4 1.0 0.6666519999999999 0.976277 0.794602 1.0000\n C C1 1.0 0.31751299999999993 0.7243310000000001 0.66772 1.0000\n C C2 1.0 0.27566900000000005 0.6824870000000001 0.83228 1.0000\n C C3 1.0 0.6824870000000001 0.27566900000000005 0.33228000000000013 1.0000\n C C4 1.0 0.7243310000000003 0.317513 0.16772 1.0000\n N N1 1.0 0.2587809999999999 0.815134 0.920917 1.0000\n N N2 1.0 0.500766 0.267689 0.401209 1.0000\n N N3 1.0 0.18486599999999997 0.741219 0.579083 1.0000\n N N4 1.0 0.741219 0.18486600000000003 0.079083 1.0000\n N N5 1.0 0.8151340000000001 0.25878100000000015 0.420917 1.0000\n N N6 1.0 0.7323110000000004 0.499234 0.09879100000000003 1.0000\n N N7 1.0 0.49923400000000007 0.732311 0.598791 1.0000\n N N8 1.0 0.2676890000000003 0.500766 0.901209 1.0000\n O O1 1.0 0.7850370000000007 0.23236000000000004 0.564578 1.0000\n O O2 1.0 0.6293860000000001 0.6709460000000002 0.685741 1.0000\n O O3 1.0 0.530864 0.7996830000000001 0.461162 1.0000\n O O4 1.0 0.4691360000000003 0.20031699999999997 0.538838 1.0000\n O O5 1.0 0.6709460000000004 0.6293860000000001 0.185741 1.0000\n O O6 1.0 0.030147999999999987 0.718934 0.650532 1.0000\n O O7 1.0 0.9698520000000006 0.281066 0.349468 1.0000\n O O8 1.0 0.7189340000000003 0.030148000000000005 0.150532 1.0000\n O O9 1.0 0.23236000000000004 0.785037 0.064578 1.0000\n O O10 1.0 0.7996830000000001 0.530864 0.9611620000000001 1.0000\n O O11 1.0 0.7676400000000001 0.214963 0.935422 1.0000\n O O12 1.0 0.329054 0.370614 0.814259 1.0000\n O O13 1.0 0.37061400000000005 0.32905400000000007 0.31425900000000007 1.0000\n O O14 1.0 0.21496299999999993 0.76764 0.435422 1.0000\n O O15 1.0 0.281066 0.969852 0.849468 1.0000\n O O16 1.0 0.200317 0.469136 0.038838 1.0000\n Sc Sc1 1.0 0.7774502400000003 0.5204261000000001 0.67657957 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7df6f560-f324-41fe-b551-3a5842509377", "mp_id": "mp-1044010", "action_prompt": "Insert a Br atom in the line between atoms at indices 12 and 5, and the inserted atom must be 3.59 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Sn4Bi4O20\n_chemical_formula_sum \"Zn4 Sn4 Bi4 O20\"\n_cell_length_a 11.157864\n_cell_length_b 5.332821\n_cell_length_c 8.81112013\n_cell_angle_alpha 73.00569277999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.10617800000000001 0.5244670000000001 0.8558419999999998 1.0000\n Zn Zn2 1.0 0.893822 0.475533 0.144158 1.0000\n Zn Zn3 1.0 0.606178 0.4755330000000001 0.644158 1.0000\n Zn Zn4 1.0 0.393822 0.5244669999999999 0.355842 1.0000\n Sn Sn1 1.0 0.387819 0.133217 0.070243 1.0000\n Sn Sn2 1.0 0.612181 0.8667830000000001 0.929757 1.0000\n Sn Sn3 1.0 0.887819 0.8667830000000001 0.429757 1.0000\n Sn Sn4 1.0 0.112181 0.13321700000000006 0.570243 1.0000\n Bi Bi1 1.0 0.892524 0.05699000000000007 0.846956 1.0000\n Bi Bi2 1.0 0.10747600000000002 0.94301 0.153044 1.0000\n Bi Bi3 1.0 0.607476 0.05699000000000007 0.3469559999999998 1.0000\n Bi Bi4 1.0 0.392524 0.94301 0.653044 1.0000\n O O1 1.0 0.94674 0.908116 0.639737 1.0000\n O O2 1.0 0.035234 0.3483640000000001 0.698499 1.0000\n O O3 1.0 0.797749 0.190001 0.295196 1.0000\n O O4 1.0 0.4671370000000001 0.7690340000000001 0.471917 1.0000\n O O5 1.0 0.7208830000000002 0.72162 0.494546 1.0000\n O O6 1.0 0.779117 0.7216200000000002 0.9945459999999999 1.0000\n O O7 1.0 0.46476600000000007 0.34836399999999995 0.198499 1.0000\n O O8 1.0 0.535234 0.651636 0.8015009999999999 1.0000\n O O9 1.0 0.532863 0.23096600000000006 0.528083 1.0000\n O O10 1.0 0.4467400000000001 0.09188400000000013 0.8602629999999998 1.0000\n O O11 1.0 0.279117 0.27838000000000007 0.5054539999999998 1.0000\n O O12 1.0 0.05326000000000001 0.09188400000000001 0.360263 1.0000\n O O13 1.0 0.55326 0.908116 0.139737 1.0000\n O O14 1.0 0.220883 0.27838 0.005454 1.0000\n O O15 1.0 0.967137 0.23096599999999998 0.028083 1.0000\n O O16 1.0 0.032863 0.7690340000000002 0.971917 1.0000\n O O17 1.0 0.202251 0.8099990000000002 0.7048039999999997 1.0000\n O O18 1.0 0.964766 0.651636 0.301501 1.0000\n O O19 1.0 0.297749 0.809999 0.204804 1.0000\n O O20 1.0 0.702251 0.190001 0.795196 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Sn4Bi4O20Br\n_chemical_formula_sum \"Zn4 Sn4 Bi4 O20 Br1\"\n_cell_length_a 11.157864\n_cell_length_b 5.332821\n_cell_length_c 8.81112013\n_cell_angle_alpha 73.00569277999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.10617800000000001 0.5244670000000001 0.8558419999999998 1.0000\n Zn Zn2 1.0 0.893822 0.475533 0.144158 1.0000\n Zn Zn3 1.0 0.606178 0.4755330000000001 0.644158 1.0000\n Zn Zn4 1.0 0.393822 0.5244669999999999 0.355842 1.0000\n Sn Sn1 1.0 0.387819 0.133217 0.070243 1.0000\n Sn Sn2 1.0 0.612181 0.8667830000000001 0.929757 1.0000\n Sn Sn3 1.0 0.887819 0.8667830000000001 0.429757 1.0000\n Sn Sn4 1.0 0.112181 0.13321700000000006 0.570243 1.0000\n Bi Bi1 1.0 0.892524 0.05699000000000007 0.846956 1.0000\n Bi Bi2 1.0 0.10747600000000002 0.94301 0.153044 1.0000\n Bi Bi3 1.0 0.607476 0.05699000000000007 0.3469559999999998 1.0000\n Bi Bi4 1.0 0.392524 0.94301 0.653044 1.0000\n O O1 1.0 0.94674 0.908116 0.639737 1.0000\n O O2 1.0 0.035234 0.3483640000000001 0.698499 1.0000\n O O3 1.0 0.797749 0.190001 0.295196 1.0000\n O O4 1.0 0.4671370000000001 0.7690340000000001 0.471917 1.0000\n O O5 1.0 0.7208830000000002 0.72162 0.494546 1.0000\n O O6 1.0 0.779117 0.7216200000000002 0.9945459999999999 1.0000\n O O7 1.0 0.46476600000000007 0.34836399999999995 0.198499 1.0000\n O O8 1.0 0.535234 0.651636 0.8015009999999999 1.0000\n O O9 1.0 0.532863 0.23096600000000006 0.528083 1.0000\n O O10 1.0 0.4467400000000001 0.09188400000000013 0.8602629999999998 1.0000\n O O11 1.0 0.279117 0.27838000000000007 0.5054539999999998 1.0000\n O O12 1.0 0.05326000000000001 0.09188400000000001 0.360263 1.0000\n O O13 1.0 0.55326 0.908116 0.139737 1.0000\n O O14 1.0 0.220883 0.27838 0.005454 1.0000\n O O15 1.0 0.967137 0.23096599999999998 0.028083 1.0000\n O O16 1.0 0.032863 0.7690340000000002 0.971917 1.0000\n O O17 1.0 0.202251 0.8099990000000002 0.7048039999999997 1.0000\n O O18 1.0 0.964766 0.651636 0.301501 1.0000\n O O19 1.0 0.297749 0.809999 0.204804 1.0000\n O O20 1.0 0.702251 0.190001 0.795196 1.0000\n Br Br1 1.0 0.679761918 0.875132266 0.8711729599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77880001-ef46-4691-872e-66bce0357884", "mp_id": "mp-705551", "action_prompt": "Insert a Bi atom in the line between atoms at indices 28 and 5, and the inserted atom must be 4.23 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe15O16\n_chemical_formula_sum \"Fe15 O16\"\n_cell_length_a 6.247103\n_cell_length_b 6.26532232\n_cell_length_c 8.76823809\n_cell_angle_alpha 90.37687825000002\n_cell_angle_beta 90.44855667\n_cell_angle_gamma 90.08758079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.680595 0.25970800000000005 0.263576 1.0000\n Fe Fe2 1.0 0.039511 0.21210200000000004 0.127048 1.0000\n Fe Fe3 1.0 0.489943 0.49648400000000015 0.502989 1.0000\n Fe Fe4 1.0 0.989648 0.5688740000000001 0.9916040000000002 1.0000\n Fe Fe5 1.0 0.752016 0.753991 0.250546 1.0000\n Fe Fe6 1.0 0.24829599999999993 0.7616350000000001 0.750748 1.0000\n Fe Fe7 1.0 0.506146 0.9965690000000001 0.0029940000000000006 1.0000\n Fe Fe8 1.0 0.4897919999999999 0.9998550000000004 0.496907 1.0000\n Fe Fe9 1.0 0.002211999999999998 0.006901000000000002 0.49908699999999995 1.0000\n Fe Fe10 1.0 0.245429 0.249432 0.752003 1.0000\n Fe Fe11 1.0 0.7568749999999999 0.24635300000000004 0.756234 1.0000\n Fe Fe12 1.0 0.0010820000000000003 0.4951990000000001 0.49350200000000005 1.0000\n Fe Fe13 1.0 0.498516 0.501705 0.997699 1.0000\n Fe Fe14 1.0 0.755845 0.76099 0.748065 1.0000\n Fe Fe15 1.0 0.256327 0.7472330000000003 0.25172 1.0000\n O O1 1.0 0.998377 0.48773500000000014 0.233661 1.0000\n O O2 1.0 0.740829 0.725998 0.500778 1.0000\n O O3 1.0 0.006315 0.967595 0.254002 1.0000\n O O4 1.0 0.499799 0.014249000000000001 0.741923 1.0000\n O O5 1.0 0.755433 0.24828600000000006 0.491158 1.0000\n O O6 1.0 0.285997 0.25055800000000006 0.9976599999999999 1.0000\n O O7 1.0 0.752148 0.264497 0.016053 1.0000\n O O8 1.0 0.504123 0.528702 0.235693 1.0000\n O O9 1.0 0.51655 0.5037550000000001 0.7640540000000001 1.0000\n O O10 1.0 0.270571 0.73056 0.9921589999999999 1.0000\n O O11 1.0 0.238838 0.750082 0.509165 1.0000\n O O12 1.0 0.71601 0.7414990000000004 0.998341 1.0000\n O O13 1.0 0.50624 0.9919910000000002 0.256993 1.0000\n O O14 1.0 0.9882789999999998 0.9968340000000003 0.740895 1.0000\n O O15 1.0 0.252908 0.267497 0.50965 1.0000\n O O16 1.0 0.0016829999999999996 0.4913010000000001 0.762823 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe15O16Bi\n_chemical_formula_sum \"Fe15 O16 Bi1\"\n_cell_length_a 6.247103\n_cell_length_b 6.26532232\n_cell_length_c 8.76823809\n_cell_angle_alpha 90.37687825000002\n_cell_angle_beta 90.44855667\n_cell_angle_gamma 90.08758079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.680595 0.25970800000000005 0.263576 1.0000\n Fe Fe2 1.0 0.039511 0.21210200000000004 0.127048 1.0000\n Fe Fe3 1.0 0.489943 0.49648400000000015 0.502989 1.0000\n Fe Fe4 1.0 0.989648 0.5688740000000001 0.9916040000000002 1.0000\n Fe Fe5 1.0 0.752016 0.753991 0.250546 1.0000\n Fe Fe6 1.0 0.24829599999999993 0.7616350000000001 0.750748 1.0000\n Fe Fe7 1.0 0.506146 0.9965690000000001 0.0029940000000000006 1.0000\n Fe Fe8 1.0 0.4897919999999999 0.9998550000000004 0.496907 1.0000\n Fe Fe9 1.0 0.002211999999999998 0.006901000000000002 0.49908699999999995 1.0000\n Fe Fe10 1.0 0.245429 0.249432 0.752003 1.0000\n Fe Fe11 1.0 0.7568749999999999 0.24635300000000004 0.756234 1.0000\n Fe Fe12 1.0 0.0010820000000000003 0.4951990000000001 0.49350200000000005 1.0000\n Fe Fe13 1.0 0.498516 0.501705 0.997699 1.0000\n Fe Fe14 1.0 0.755845 0.76099 0.748065 1.0000\n Fe Fe15 1.0 0.256327 0.7472330000000003 0.25172 1.0000\n O O1 1.0 0.998377 0.48773500000000014 0.233661 1.0000\n O O2 1.0 0.740829 0.725998 0.500778 1.0000\n O O3 1.0 0.006315 0.967595 0.254002 1.0000\n O O4 1.0 0.499799 0.014249000000000001 0.741923 1.0000\n O O5 1.0 0.755433 0.24828600000000006 0.491158 1.0000\n O O6 1.0 0.285997 0.25055800000000006 0.9976599999999999 1.0000\n O O7 1.0 0.752148 0.264497 0.016053 1.0000\n O O8 1.0 0.504123 0.528702 0.235693 1.0000\n O O9 1.0 0.51655 0.5037550000000001 0.7640540000000001 1.0000\n O O10 1.0 0.270571 0.73056 0.9921589999999999 1.0000\n O O11 1.0 0.238838 0.750082 0.509165 1.0000\n O O12 1.0 0.71601 0.7414990000000004 0.998341 1.0000\n O O13 1.0 0.50624 0.9919910000000002 0.256993 1.0000\n O O14 1.0 0.9882789999999998 0.9968340000000003 0.740895 1.0000\n O O15 1.0 0.252908 0.267497 0.50965 1.0000\n O O16 1.0 0.0016829999999999996 0.4913010000000001 0.762823 1.0000\n Bi Bi1 1.0 0.3430138239999999 0.7917404720000001 0.7494868159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c73b97b1-6458-4d36-afef-81f515cf6957", "mp_id": "mp-4770", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.97 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4S2O8\n_chemical_formula_sum \"Na4 S2 O8\"\n_cell_length_a 5.65505031\n_cell_length_b 5.65504963\n_cell_length_c 6.76083777\n_cell_angle_alpha 102.80605339\n_cell_angle_beta 102.80604188\n_cell_angle_gamma 118.03516548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.55975852 0.44024148 0.25 1.0000\n Na Na2 1.0 0.19024148000000007 0.80975852 0.25 1.0000\n Na Na3 1.0 0.80975852 0.19024147999999994 0.7499999999999998 1.0000\n Na Na4 1.0 0.44024148 0.55975852 0.7499999999999998 1.0000\n S S1 1.0 0.8750000000000002 0.125 0.25 1.0000\n S S2 1.0 0.12499999999999997 0.875 0.7499999999999998 1.0000\n O O1 1.0 0.24987275000000003 0.18002374000000002 0.88681412 1.0000\n O O2 1.0 0.2932106300000003 0.8630596300000001 0.61318588 1.0000\n O O3 1.0 0.81997626 0.75012725 0.61318588 1.0000\n O O4 1.0 0.13694037 0.70678937 0.88681412 1.0000\n O O5 1.0 0.75012725 0.81997626 0.11318588 1.0000\n O O6 1.0 0.7067893700000001 0.13694037 0.38681412 1.0000\n O O7 1.0 0.86305963 0.29321063 0.11318588 1.0000\n O O8 1.0 0.18002374 0.24987275 0.38681412 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4S2O8Au\n_chemical_formula_sum \"Na4 S2 O8 Au1\"\n_cell_length_a 5.65505031\n_cell_length_b 5.65504963\n_cell_length_c 6.76083777\n_cell_angle_alpha 102.80605339\n_cell_angle_beta 102.80604188\n_cell_angle_gamma 118.03516548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.55975852 0.44024148 0.25 1.0000\n Na Na2 1.0 0.19024148000000007 0.80975852 0.25 1.0000\n Na Na3 1.0 0.80975852 0.19024147999999994 0.7499999999999998 1.0000\n Na Na4 1.0 0.44024148 0.55975852 0.7499999999999998 1.0000\n S S1 1.0 0.8750000000000002 0.125 0.25 1.0000\n S S2 1.0 0.12499999999999997 0.875 0.7499999999999998 1.0000\n O O1 1.0 0.24987275000000003 0.18002374000000002 0.88681412 1.0000\n O O2 1.0 0.2932106300000003 0.8630596300000001 0.61318588 1.0000\n O O3 1.0 0.81997626 0.75012725 0.61318588 1.0000\n O O4 1.0 0.13694037 0.70678937 0.88681412 1.0000\n O O5 1.0 0.75012725 0.81997626 0.11318588 1.0000\n O O6 1.0 0.7067893700000001 0.13694037 0.38681412 1.0000\n O O7 1.0 0.86305963 0.29321063 0.11318588 1.0000\n O O8 1.0 0.18002374 0.24987275 0.38681412 1.0000\n Au Au1 1.0 0.393475852 0.606524148 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e99f1f1-98ba-49e7-a60f-b2f3aea1ee18", "mp_id": "mp-1207356", "action_prompt": "Insert a Db atom in the line between atoms at indices 0 and 5, and the inserted atom must be 4.21 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbTm3O6\n_chemical_formula_sum \"Rb1 Tm3 O6\"\n_cell_length_a 9.51444701\n_cell_length_b 9.51444701\n_cell_length_c 49.783382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.33830283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tm Tm2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Tm Tm3 1.0 4.667525179165012e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.0 0.0 0.231065 1.0000\n O O2 1.0 0.0 0.0 0.7689349999999999 1.0000\n O O3 1.0 0.298232 0.014307999999999998 0.0 1.0000\n O O4 1.0 0.701768 0.985692 0.0 1.0000\n O O5 1.0 0.014307999999999987 0.29823199999999994 0.0 1.0000\n O O6 1.0 0.985692 0.7017679999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbTm3O6Db\n_chemical_formula_sum \"Rb1 Tm3 O6 Db1\"\n_cell_length_a 9.51444701\n_cell_length_b 9.51444701\n_cell_length_c 49.783382\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.33830283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tm Tm2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Tm Tm3 1.0 4.667525179165012e-17 0.4999999999999998 0.0 1.0000\n O O1 1.0 0.0 0.0 0.231065 1.0000\n O O2 1.0 0.0 0.0 0.7689349999999999 1.0000\n O O3 1.0 0.298232 0.014307999999999998 0.0 1.0000\n O O4 1.0 0.701768 0.985692 0.0 1.0000\n O O5 1.0 0.014307999999999987 0.29823199999999994 0.0 1.0000\n O O6 1.0 0.985692 0.7017679999999998 0.0 1.0000\n Db Db1 1.0 0.0 0.0 0.08458285 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5a0053d-205b-45f3-9075-762333ac96b0", "mp_id": "mp-22290", "action_prompt": "Insert a Tm atom in the line between atoms at indices 27 and 15, and the inserted atom must be 1.08 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Si7Ni16\n_chemical_formula_sum \"Mn6 Si7 Ni16\"\n_cell_length_a 7.80082259\n_cell_length_b 7.800822819999999\n_cell_length_c 7.80082177\n_cell_angle_alpha 60.00417865\n_cell_angle_beta 60.00417477999999\n_cell_angle_gamma 60.00418521999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.30641512000000015 0.6935783699999996 0.30641514000000003 1.0000\n Mn Mn2 1.0 0.3064206399999999 0.69358499 0.6935856900000001 1.0000\n Mn Mn3 1.0 0.69357929 0.30641443 0.30641451 1.0000\n Mn Mn4 1.0 0.6935858099999999 0.69358499 0.30642032 1.0000\n Mn Mn5 1.0 0.3064145999999999 0.30641394 0.69357933 1.0000\n Mn Mn6 1.0 0.69358541 0.3064202999999999 0.6935858200000001 1.0000\n Si Si1 1.0 2.3000000013700728e-07 0.9999991499999997 2.5e-07 1.0000\n Si Si2 1.0 3.6900000000830556e-06 0.4999963499999998 3.86e-06 1.0000\n Si Si3 1.0 0.49999536 3.109999999999999e-06 5.24e-06 1.0000\n Si Si4 1.0 3.640000000039658e-06 0.49999649 0.49999572 1.0000\n Si Si5 1.0 0.49999551000000025 3.2400000000219952e-06 0.49999582 1.0000\n Si Si6 1.0 5.070000000017223e-06 3.0299999999953115e-06 0.49999559 1.0000\n Si Si7 1.0 0.49999565000000007 0.49999637999999996 4.02e-06 1.0000\n Ni Ni1 1.0 0.3329696800000004 0.3329692699999999 0.33296941 1.0000\n Ni Ni2 1.0 0.9989024700000002 0.6670342399999999 0.66703477 1.0000\n Ni Ni3 1.0 0.6670338699999999 0.9989049900000001 0.66703395 1.0000\n Ni Ni4 1.0 0.6670347300000001 0.6670344199999998 0.99890251 1.0000\n Ni Ni5 1.0 0.33296815999999996 0.0010892100000000045 0.33296788 1.0000\n Ni Ni6 1.0 0.3329694100000001 0.3329682799999999 0.00108727 1.0000\n Ni Ni7 1.0 0.001086819999999978 0.33296822000000004 0.33296923 1.0000\n Ni Ni8 1.0 0.6670344000000002 0.6670333099999998 0.66703454 1.0000\n Ni Ni9 1.0 0.11775935000000003 0.11776025999999995 0.1177592 1.0000\n Ni Ni10 1.0 0.35328315000000016 0.8822400199999998 0.8822393500000002 1.0000\n Ni Ni11 1.0 0.88223965 0.35328168999999976 0.88224003 1.0000\n Ni Ni12 1.0 0.8822392499999998 0.8822403599999998 0.3532830800000001 1.0000\n Ni Ni13 1.0 0.11775777000000003 0.646727 0.11775742000000002 1.0000\n Ni Ni14 1.0 0.11775633000000006 0.11775775999999998 0.64672875 1.0000\n Ni Ni15 1.0 0.64672834 0.117758 0.11775648000000001 1.0000\n Ni Ni16 1.0 0.8822355900000005 0.8822372 0.88223582 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Si7Ni16Tm\n_chemical_formula_sum \"Mn6 Si7 Ni16 Tm1\"\n_cell_length_a 7.80082259\n_cell_length_b 7.800822819999999\n_cell_length_c 7.80082177\n_cell_angle_alpha 60.00417865\n_cell_angle_beta 60.00417477999999\n_cell_angle_gamma 60.00418521999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.30641512000000015 0.6935783699999996 0.30641514000000003 1.0000\n Mn Mn2 1.0 0.3064206399999999 0.69358499 0.6935856900000001 1.0000\n Mn Mn3 1.0 0.69357929 0.30641443 0.30641451 1.0000\n Mn Mn4 1.0 0.6935858099999999 0.69358499 0.30642032 1.0000\n Mn Mn5 1.0 0.3064145999999999 0.30641394 0.69357933 1.0000\n Mn Mn6 1.0 0.69358541 0.3064202999999999 0.6935858200000001 1.0000\n Si Si1 1.0 2.3000000013700728e-07 0.9999991499999997 2.5e-07 1.0000\n Si Si2 1.0 3.6900000000830556e-06 0.4999963499999998 3.86e-06 1.0000\n Si Si3 1.0 0.49999536 3.109999999999999e-06 5.24e-06 1.0000\n Si Si4 1.0 3.640000000039658e-06 0.49999649 0.49999572 1.0000\n Si Si5 1.0 0.49999551000000025 3.2400000000219952e-06 0.49999582 1.0000\n Si Si6 1.0 5.070000000017223e-06 3.0299999999953115e-06 0.49999559 1.0000\n Si Si7 1.0 0.49999565000000007 0.49999637999999996 4.02e-06 1.0000\n Ni Ni1 1.0 0.3329696800000004 0.3329692699999999 0.33296941 1.0000\n Ni Ni2 1.0 0.9989024700000002 0.6670342399999999 0.66703477 1.0000\n Ni Ni3 1.0 0.6670338699999999 0.9989049900000001 0.66703395 1.0000\n Ni Ni4 1.0 0.6670347300000001 0.6670344199999998 0.99890251 1.0000\n Ni Ni5 1.0 0.33296815999999996 0.0010892100000000045 0.33296788 1.0000\n Ni Ni6 1.0 0.3329694100000001 0.3329682799999999 0.00108727 1.0000\n Ni Ni7 1.0 0.001086819999999978 0.33296822000000004 0.33296923 1.0000\n Ni Ni8 1.0 0.6670344000000002 0.6670333099999998 0.66703454 1.0000\n Ni Ni9 1.0 0.11775935000000003 0.11776025999999995 0.1177592 1.0000\n Ni Ni10 1.0 0.35328315000000016 0.8822400199999998 0.8822393500000002 1.0000\n Ni Ni11 1.0 0.88223965 0.35328168999999976 0.88224003 1.0000\n Ni Ni12 1.0 0.8822392499999998 0.8822403599999998 0.3532830800000001 1.0000\n Ni Ni13 1.0 0.11775777000000003 0.646727 0.11775742000000002 1.0000\n Ni Ni14 1.0 0.11775633000000006 0.11775775999999998 0.64672875 1.0000\n Ni Ni15 1.0 0.64672834 0.117758 0.11775648000000001 1.0000\n Ni Ni16 1.0 0.8822355900000005 0.8822372 0.88223582 1.0000\n Tm Tm1 1.0 0.6489619483000001 0.21468416889999997 0.1781770017 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6b843d3-4a81-4b8e-b86e-4deb7e15a8b2", "mp_id": "mp-1304002", "action_prompt": "Insert a Cm atom in the line between atoms at indices 10 and 19, and the inserted atom must be 1.34 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16Cm\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16 Cm1\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n Cm Cm1 1.0 0.5312635150000001 0.12072687399999997 0.48535756100000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f407a4b3-ac33-496d-8391-d694fbbbee7f", "mp_id": "mp-1520897", "action_prompt": "Insert a Br atom in the line between atoms at indices 8 and 6, and the inserted atom must be 0.85 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2CrBiO6\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2CrBiO6Br\n_chemical_formula_sum \"Sr2 Cr1 Bi1 O6 Br1\"\n_cell_length_a 5.78690587\n_cell_length_b 5.78690587\n_cell_length_c 5.78690587\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.2499999999999998 0.25 1.0000\n Sr Sr2 1.0 0.7500000000000002 0.75 0.7499999999999998 1.0000\n Cr Cr1 1.0 0.5000000000000001 0.4999999999999997 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.74479363 0.25520637 0.25520637 1.0000\n O O2 1.0 0.25520637000000007 0.7447936299999999 0.74479363 1.0000\n O O3 1.0 0.74479363 0.25520637 0.74479363 1.0000\n O O4 1.0 0.25520637000000024 0.7447936299999997 0.25520637 1.0000\n O O5 1.0 0.7447936300000001 0.7447936299999997 0.25520637 1.0000\n O O6 1.0 0.2552063699999999 0.25520637 0.74479363 1.0000\n Br Br1 1.0 0.7447936300000001 0.5974278647399999 0.40257213526 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25167a0a-e8db-4b26-ace1-3f0e80ed353c", "mp_id": "mp-1035887", "action_prompt": "Insert a Ir atom in the line between atoms at indices 25 and 27, and the inserted atom must be 3.61 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14WO16\n_chemical_formula_sum \"K1 Mg14 W1 O16\"\n_cell_length_a 4.394113\n_cell_length_b 8.642247\n_cell_length_c 8.787907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.23874799999999996 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.761252 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.24783800000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.752162 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.25236 0.0 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.256927 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.74764 0.0 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.743073 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.0 0.255302 0.24372499999999997 1.0000\n Mg Mg12 1.0 0.0 0.255302 0.756275 1.0000\n Mg Mg13 1.0 0.0 0.744698 0.24372499999999997 1.0000\n Mg Mg14 1.0 0.0 0.744698 0.756275 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.275909 0.0 1.0000\n O O2 1.0 0.0 0.254364 0.4999999999999999 1.0000\n O O3 1.0 0.0 0.7240909999999999 0.0 1.0000\n O O4 1.0 0.0 0.745636 0.4999999999999999 1.0000\n O O5 1.0 0.4999999999999999 0.24937500000000004 0.252154 1.0000\n O O6 1.0 0.4999999999999999 0.24937500000000004 0.747846 1.0000\n O O7 1.0 0.4999999999999999 0.750625 0.252154 1.0000\n O O8 1.0 0.4999999999999999 0.750625 0.747846 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.0 0.263876 1.0000\n O O14 1.0 0.0 0.0 0.736124 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.257805 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.7421949999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14WO16Ir\n_chemical_formula_sum \"K1 Mg14 W1 O16 Ir1\"\n_cell_length_a 4.394113\n_cell_length_b 8.642247\n_cell_length_c 8.787907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.23874799999999996 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.761252 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.24783800000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.752162 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.25236 0.0 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.256927 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.74764 0.0 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.743073 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.0 0.255302 0.24372499999999997 1.0000\n Mg Mg12 1.0 0.0 0.255302 0.756275 1.0000\n Mg Mg13 1.0 0.0 0.744698 0.24372499999999997 1.0000\n Mg Mg14 1.0 0.0 0.744698 0.756275 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.275909 0.0 1.0000\n O O2 1.0 0.0 0.254364 0.4999999999999999 1.0000\n O O3 1.0 0.0 0.7240909999999999 0.0 1.0000\n O O4 1.0 0.0 0.745636 0.4999999999999999 1.0000\n O O5 1.0 0.4999999999999999 0.24937500000000004 0.252154 1.0000\n O O6 1.0 0.4999999999999999 0.24937500000000004 0.747846 1.0000\n O O7 1.0 0.4999999999999999 0.750625 0.252154 1.0000\n O O8 1.0 0.4999999999999999 0.750625 0.747846 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.0 0.263876 1.0000\n O O14 1.0 0.0 0.0 0.736124 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.257805 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.7421949999999999 1.0000\n Ir Ir1 1.0 0.4999999999999999 0.41749999999999987 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7bc94519-98f2-445d-9e50-a524a84f56e1", "mp_id": "mp-1208371", "action_prompt": "Insert a Li atom in the line between atoms at indices 23 and 3, and the inserted atom must be 2.85 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4\n_chemical_formula_sum \"Tl4 N8 Cl20 O4\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4N8Cl20O4Li\n_chemical_formula_sum \"Tl4 N8 Cl20 O4 Li1\"\n_cell_length_a 7.728223\n_cell_length_b 10.918634\n_cell_length_c 16.707943\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.739314 0.7500000000000001 0.646412 1.0000\n Tl Tl2 1.0 0.260686 0.25 0.353588 1.0000\n Tl Tl3 1.0 0.239314 0.25 0.853588 1.0000\n Tl Tl4 1.0 0.7606860000000003 0.7500000000000001 0.146412 1.0000\n N N1 1.0 0.842681 0.492366 0.8584199999999998 1.0000\n N N2 1.0 0.157319 0.507634 0.14158 1.0000\n N N3 1.0 0.342681 0.507634 0.64158 1.0000\n N N4 1.0 0.157319 0.992366 0.14158 1.0000\n N N5 1.0 0.6573190000000003 0.492366 0.35842 1.0000\n N N6 1.0 0.842681 0.007634 0.8584199999999998 1.0000\n N N7 1.0 0.6573190000000003 0.007634 0.35842 1.0000\n N N8 1.0 0.342681 0.992366 0.64158 1.0000\n Cl Cl1 1.0 0.6320180000000002 0.7500000000000001 0.51255 1.0000\n Cl Cl2 1.0 0.36798200000000014 0.25 0.48745 1.0000\n Cl Cl3 1.0 0.132018 0.25 0.9874499999999999 1.0000\n Cl Cl4 1.0 0.867982 0.7500000000000001 0.01255 1.0000\n Cl Cl5 1.0 0.044858 0.7500000000000001 0.672681 1.0000\n Cl Cl6 1.0 0.955142 0.25 0.327319 1.0000\n Cl Cl7 1.0 0.544858 0.25 0.827319 1.0000\n Cl Cl8 1.0 0.455142 0.7500000000000001 0.172681 1.0000\n Cl Cl9 1.0 0.8331720000000004 0.381329 0.56805 1.0000\n Cl Cl10 1.0 0.166828 0.618671 0.43195 1.0000\n Cl Cl11 1.0 0.3331720000000001 0.618671 0.93195 1.0000\n Cl Cl12 1.0 0.166828 0.8813289999999999 0.43195 1.0000\n Cl Cl13 1.0 0.666828 0.381329 0.06805 1.0000\n Cl Cl14 1.0 0.8331720000000004 0.11867099999999998 0.56805 1.0000\n Cl Cl15 1.0 0.666828 0.11867099999999998 0.06805 1.0000\n Cl Cl16 1.0 0.3331720000000001 0.8813289999999999 0.93195 1.0000\n Cl Cl17 1.0 0.558723 0.7500000000000001 0.763266 1.0000\n Cl Cl18 1.0 0.441277 0.25 0.236734 1.0000\n Cl Cl19 1.0 0.058723 0.25 0.736734 1.0000\n Cl Cl20 1.0 0.941277 0.7500000000000001 0.263266 1.0000\n O O1 1.0 0.133997 0.7500000000000001 0.48637199999999997 1.0000\n O O2 1.0 0.8660030000000003 0.25 0.513628 1.0000\n O O3 1.0 0.633997 0.25 0.013628 1.0000\n O O4 1.0 0.3660030000000001 0.7500000000000001 0.986372 1.0000\n Li Li1 1.0 0.4168422180000001 0.826039491 0.31173850200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6a4d5ce-83a4-47f2-a559-1d71db10869d", "mp_id": "mp-1237973", "action_prompt": "Insert a Sg atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.58 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Mg2S6\n_chemical_formula_sum \"Y2 Mg2 S6\"\n_cell_length_a 6.92440926\n_cell_length_b 6.92440926\n_cell_length_c 6.788429890000001\n_cell_angle_alpha 73.7108485\n_cell_angle_beta 73.7108485\n_cell_angle_gamma 111.76076144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7813810000000001 0.7813810000000002 0.251669 1.0000\n Y Y2 1.0 0.21861899999999998 0.21861899999999998 0.748331 1.0000\n Mg Mg1 1.0 0.3397330000000001 0.6602670000000002 0.0 1.0000\n Mg Mg2 1.0 0.660267 0.3397330000000001 0.0 1.0000\n S S1 1.0 0.22846100000000014 0.9265940000000001 0.146806 1.0000\n S S2 1.0 0.7715390000000001 0.07340599999999999 0.853194 1.0000\n S S3 1.0 0.07340600000000001 0.771539 0.853194 1.0000\n S S4 1.0 0.926594 0.228461 0.146806 1.0000\n S S5 1.0 0.5824840000000001 0.582484 0.708909 1.0000\n S S6 1.0 0.417516 0.417516 0.291091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Mg2S6Sg\n_chemical_formula_sum \"Y2 Mg2 S6 Sg1\"\n_cell_length_a 6.92440926\n_cell_length_b 6.92440926\n_cell_length_c 6.788429890000001\n_cell_angle_alpha 73.7108485\n_cell_angle_beta 73.7108485\n_cell_angle_gamma 111.76076144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7813810000000001 0.7813810000000002 0.251669 1.0000\n Y Y2 1.0 0.21861899999999998 0.21861899999999998 0.748331 1.0000\n Mg Mg1 1.0 0.3397330000000001 0.6602670000000002 0.0 1.0000\n Mg Mg2 1.0 0.660267 0.3397330000000001 0.0 1.0000\n S S1 1.0 0.22846100000000014 0.9265940000000001 0.146806 1.0000\n S S2 1.0 0.7715390000000001 0.07340599999999999 0.853194 1.0000\n S S3 1.0 0.07340600000000001 0.771539 0.853194 1.0000\n S S4 1.0 0.926594 0.228461 0.146806 1.0000\n S S5 1.0 0.5824840000000001 0.582484 0.708909 1.0000\n S S6 1.0 0.417516 0.417516 0.291091 1.0000\n Sg Sg1 1.0 0.5644273340000001 0.4355726660000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0eb1e16-4e3f-46a1-82d7-789434c280cf", "mp_id": "mp-570610", "action_prompt": "Insert a Pb atom in the line between atoms at indices 33 and 27, and the inserted atom must be 1.78 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd13I26\n_chemical_formula_sum \"Cd13 I26\"\n_cell_length_a 4.28762948\n_cell_length_b 4.28762948\n_cell_length_c 93.44639304\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.71125728 1.0000\n Cd Cd2 1.0 0.0 0.0 0.48037945 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.63456532 1.0000\n Cd Cd4 1.0 0.666667 0.333333 0.09644647000000002 1.0000\n Cd Cd5 1.0 0.0 0.0 0.55740696 1.0000\n Cd Cd6 1.0 0.0 0.0 0.019145350000000002 1.0000\n Cd Cd7 1.0 0.0 0.0 0.4037133500000001 1.0000\n Cd Cd8 1.0 0.0 0.0 0.32716808 1.0000\n Cd Cd9 1.0 0.0 0.0 0.17347282 1.0000\n Cd Cd10 1.0 0.666667 0.333333 0.7882736800000001 1.0000\n Cd Cd11 1.0 0.666667 0.333333 0.8655856400000002 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.25008629 1.0000\n Cd Cd13 1.0 0.666667 0.333333 0.94253542 1.0000\n I I1 1.0 0.0 0.0 0.88404815 1.0000\n I I2 1.0 0.333333 0.666667 0.61622024 1.0000\n I I3 1.0 0.333333 0.666667 0.53897278 1.0000\n I I4 1.0 0.666667 0.333333 0.19189478000000001 1.0000\n I I5 1.0 0.333333 0.666667 0.23162528000000002 1.0000\n I I6 1.0 0.0 0.0 0.9609809700000002 1.0000\n I I7 1.0 0.666667 0.333333 0.3455028 1.0000\n I I8 1.0 0.333333 0.666667 0.8471156300000001 1.0000\n I I9 1.0 0.0 0.0 0.65291142 1.0000\n I I10 1.0 0.333333 0.666667 0.15504622 1.0000\n I I11 1.0 0.333333 0.666667 0.76984227 1.0000\n I I12 1.0 0.333333 0.666667 0.6927848700000001 1.0000\n I I13 1.0 0.666667 0.333333 0.42206886000000005 1.0000\n I I14 1.0 0.333333 0.666667 0.0007135300000000002 1.0000\n I I15 1.0 0.0 0.0 0.26855970000000007 1.0000\n I I16 1.0 0.333333 0.666667 0.92404155 1.0000\n I I17 1.0 0.666667 0.333333 0.5758235400000001 1.0000\n I I18 1.0 0.666667 0.333333 0.03755775 1.0000\n I I19 1.0 0.666667 0.333333 0.7297168900000002 1.0000\n I I20 1.0 0.333333 0.666667 0.07798014000000002 1.0000\n I I21 1.0 0.0 0.0 0.11491462 1.0000\n I I22 1.0 0.333333 0.666667 0.30882037 1.0000\n I I23 1.0 0.333333 0.666667 0.46191316000000004 1.0000\n I I24 1.0 0.0 0.0 0.8066901600000002 1.0000\n I I25 1.0 0.333333 0.666667 0.3853727 1.0000\n I I26 1.0 0.666667 0.333333 0.4988434900000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd13I26Pb\n_chemical_formula_sum \"Cd13 I26 Pb1\"\n_cell_length_a 4.28762948\n_cell_length_b 4.28762948\n_cell_length_c 93.44639304\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000117\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.71125728 1.0000\n Cd Cd2 1.0 0.0 0.0 0.48037945 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.63456532 1.0000\n Cd Cd4 1.0 0.666667 0.333333 0.09644647000000002 1.0000\n Cd Cd5 1.0 0.0 0.0 0.55740696 1.0000\n Cd Cd6 1.0 0.0 0.0 0.019145350000000002 1.0000\n Cd Cd7 1.0 0.0 0.0 0.4037133500000001 1.0000\n Cd Cd8 1.0 0.0 0.0 0.32716808 1.0000\n Cd Cd9 1.0 0.0 0.0 0.17347282 1.0000\n Cd Cd10 1.0 0.666667 0.333333 0.7882736800000001 1.0000\n Cd Cd11 1.0 0.666667 0.333333 0.8655856400000002 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.25008629 1.0000\n Cd Cd13 1.0 0.666667 0.333333 0.94253542 1.0000\n I I1 1.0 0.0 0.0 0.88404815 1.0000\n I I2 1.0 0.333333 0.666667 0.61622024 1.0000\n I I3 1.0 0.333333 0.666667 0.53897278 1.0000\n I I4 1.0 0.666667 0.333333 0.19189478000000001 1.0000\n I I5 1.0 0.333333 0.666667 0.23162528000000002 1.0000\n I I6 1.0 0.0 0.0 0.9609809700000002 1.0000\n I I7 1.0 0.666667 0.333333 0.3455028 1.0000\n I I8 1.0 0.333333 0.666667 0.8471156300000001 1.0000\n I I9 1.0 0.0 0.0 0.65291142 1.0000\n I I10 1.0 0.333333 0.666667 0.15504622 1.0000\n I I11 1.0 0.333333 0.666667 0.76984227 1.0000\n I I12 1.0 0.333333 0.666667 0.6927848700000001 1.0000\n I I13 1.0 0.666667 0.333333 0.42206886000000005 1.0000\n I I14 1.0 0.333333 0.666667 0.0007135300000000002 1.0000\n I I15 1.0 0.0 0.0 0.26855970000000007 1.0000\n I I16 1.0 0.333333 0.666667 0.92404155 1.0000\n I I17 1.0 0.666667 0.333333 0.5758235400000001 1.0000\n I I18 1.0 0.666667 0.333333 0.03755775 1.0000\n I I19 1.0 0.666667 0.333333 0.7297168900000002 1.0000\n I I20 1.0 0.333333 0.666667 0.07798014000000002 1.0000\n I I21 1.0 0.0 0.0 0.11491462 1.0000\n I I22 1.0 0.333333 0.666667 0.30882037 1.0000\n I I23 1.0 0.333333 0.666667 0.46191316000000004 1.0000\n I I24 1.0 0.0 0.0 0.8066901600000002 1.0000\n I I25 1.0 0.333333 0.666667 0.3853727 1.0000\n I I26 1.0 0.666667 0.333333 0.4988434900000001 1.0000\n Pb Pb1 1.0 0.0 0.0 0.13396660992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9d6401b-7314-4646-b1ec-c9cac12221cf", "mp_id": "mp-560404", "action_prompt": "Insert a Es atom in the line between atoms at indices 0 and 18, and the inserted atom must be 1.89 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4H4Se4O16\n_chemical_formula_sum \"In4 H4 Se4 O16\"\n_cell_length_a 5.781556\n_cell_length_b 8.18983902\n_cell_length_c 8.30235407\n_cell_angle_alpha 87.63456667\n_cell_angle_beta 79.51510282\n_cell_angle_gamma 83.03947911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8103039999999999 0.686519 0.485112 1.0000\n In In2 1.0 0.3965739999999999 0.976755 0.813409 1.0000\n In In3 1.0 0.603426 0.023245 0.186591 1.0000\n In In4 1.0 0.18969599999999995 0.313481 0.514888 1.0000\n H H1 1.0 0.651154 0.23941100000000004 0.39300699999999983 1.0000\n H H2 1.0 0.993542 0.074887 0.69775 1.0000\n H H3 1.0 0.006457999999999963 0.9251130000000003 0.30225 1.0000\n H H4 1.0 0.348846 0.760589 0.606993 1.0000\n Se Se1 1.0 0.39698799999999995 0.644497 0.236263 1.0000\n Se Se2 1.0 0.9290349999999992 0.730642 0.88035 1.0000\n Se Se3 1.0 0.6030119999999998 0.355503 0.763737 1.0000\n Se Se4 1.0 0.07096499999999994 0.26935800000000015 0.11965 1.0000\n O O1 1.0 0.02456600000000004 0.2133750000000001 0.32358499999999984 1.0000\n O O2 1.0 0.651771 0.569416 0.304254 1.0000\n O O3 1.0 0.49551 0.783575 0.640581 1.0000\n O O4 1.0 0.14232799999999987 0.817007 0.951743 1.0000\n O O5 1.0 0.8507209999999998 0.885134 0.314437 1.0000\n O O6 1.0 0.149279 0.114866 0.685563 1.0000\n O O7 1.0 0.171688 0.563722 0.3857019999999998 1.0000\n O O8 1.0 0.8283119999999999 0.436278 0.614298 1.0000\n O O9 1.0 0.6661169999999998 0.865115 0.9605849999999997 1.0000\n O O10 1.0 0.3482289999999999 0.430584 0.695746 1.0000\n O O11 1.0 0.649366 0.152766 0.705905 1.0000\n O O12 1.0 0.3506339999999999 0.8472340000000004 0.294095 1.0000\n O O13 1.0 0.9754339999999998 0.7866250000000004 0.6764149999999999 1.0000\n O O14 1.0 0.5044900000000001 0.216425 0.3594189999999998 1.0000\n O O15 1.0 0.33388300000000004 0.13488500000000006 0.039415 1.0000\n O O16 1.0 0.857672 0.182993 0.04825699999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4H4Se4O16Es\n_chemical_formula_sum \"In4 H4 Se4 O16 Es1\"\n_cell_length_a 5.781556\n_cell_length_b 8.18983902\n_cell_length_c 8.30235407\n_cell_angle_alpha 87.63456667\n_cell_angle_beta 79.51510282\n_cell_angle_gamma 83.03947911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8103039999999999 0.686519 0.485112 1.0000\n In In2 1.0 0.3965739999999999 0.976755 0.813409 1.0000\n In In3 1.0 0.603426 0.023245 0.186591 1.0000\n In In4 1.0 0.18969599999999995 0.313481 0.514888 1.0000\n H H1 1.0 0.651154 0.23941100000000004 0.39300699999999983 1.0000\n H H2 1.0 0.993542 0.074887 0.69775 1.0000\n H H3 1.0 0.006457999999999963 0.9251130000000003 0.30225 1.0000\n H H4 1.0 0.348846 0.760589 0.606993 1.0000\n Se Se1 1.0 0.39698799999999995 0.644497 0.236263 1.0000\n Se Se2 1.0 0.9290349999999992 0.730642 0.88035 1.0000\n Se Se3 1.0 0.6030119999999998 0.355503 0.763737 1.0000\n Se Se4 1.0 0.07096499999999994 0.26935800000000015 0.11965 1.0000\n O O1 1.0 0.02456600000000004 0.2133750000000001 0.32358499999999984 1.0000\n O O2 1.0 0.651771 0.569416 0.304254 1.0000\n O O3 1.0 0.49551 0.783575 0.640581 1.0000\n O O4 1.0 0.14232799999999987 0.817007 0.951743 1.0000\n O O5 1.0 0.8507209999999998 0.885134 0.314437 1.0000\n O O6 1.0 0.149279 0.114866 0.685563 1.0000\n O O7 1.0 0.171688 0.563722 0.3857019999999998 1.0000\n O O8 1.0 0.8283119999999999 0.436278 0.614298 1.0000\n O O9 1.0 0.6661169999999998 0.865115 0.9605849999999997 1.0000\n O O10 1.0 0.3482289999999999 0.430584 0.695746 1.0000\n O O11 1.0 0.649366 0.152766 0.705905 1.0000\n O O12 1.0 0.3506339999999999 0.8472340000000004 0.294095 1.0000\n O O13 1.0 0.9754339999999998 0.7866250000000004 0.6764149999999999 1.0000\n O O14 1.0 0.5044900000000001 0.216425 0.3594189999999998 1.0000\n O O15 1.0 0.33388300000000004 0.13488500000000006 0.039415 1.0000\n O O16 1.0 0.857672 0.182993 0.04825699999999998 1.0000\n Es Es1 1.0 0.5210109519999999 0.6308919590000001 0.4400792699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b271550d-8d74-4364-800e-f14975c823ac", "mp_id": "mp-728419", "action_prompt": "Insert a Db atom in the line between atoms at indices 29 and 33, and the inserted atom must be 1.63 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4C28S12N16\n_chemical_formula_sum \"Cd4 C28 S12 N16\"\n_cell_length_a 9.557018\n_cell_length_b 10.760586\n_cell_length_c 14.051301\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.99758 0.577373 0.280729 1.0000\n Cd Cd2 1.0 0.4975800000000001 0.422627 0.7192710000000002 1.0000\n Cd Cd3 1.0 0.4975800000000001 0.922627 0.7807290000000003 1.0000\n Cd Cd4 1.0 0.99758 0.07737299999999998 0.21927100000000005 1.0000\n C C1 1.0 0.51038 0.7644569999999999 0.357634 1.0000\n C C2 1.0 0.01038 0.23554299999999997 0.6423660000000003 1.0000\n C C3 1.0 0.01038 0.735543 0.8576340000000001 1.0000\n C C4 1.0 0.51038 0.264457 0.14236600000000008 1.0000\n C C5 1.0 0.584358 0.9175059999999999 0.386889 1.0000\n C C6 1.0 0.084358 0.082494 0.613111 1.0000\n C C7 1.0 0.084358 0.582494 0.8868890000000004 1.0000\n C C8 1.0 0.584358 0.417506 0.113111 1.0000\n C C9 1.0 0.56119 0.8098199999999999 0.4522570000000002 1.0000\n C C10 1.0 0.06119000000000001 0.19017999999999996 0.547743 1.0000\n C C11 1.0 0.06119000000000001 0.69018 0.9522570000000004 1.0000\n C C12 1.0 0.56119 0.30982 0.047743000000000015 1.0000\n C C13 1.0 0.419805 0.8670619999999999 0.44172 1.0000\n C C14 1.0 0.919805 0.132938 0.5582800000000002 1.0000\n C C15 1.0 0.919805 0.632938 0.9417200000000003 1.0000\n C C16 1.0 0.419805 0.367062 0.05828 1.0000\n C C17 1.0 0.0003 0.852329 0.388241 1.0000\n C C18 1.0 0.5003 0.147671 0.6117590000000004 1.0000\n C C19 1.0 0.5003 0.647671 0.8882410000000002 1.0000\n C C20 1.0 0.0003 0.352329 0.111759 1.0000\n C C21 1.0 0.82304 0.804729 0.175184 1.0000\n C C22 1.0 0.32304 0.195271 0.824816 1.0000\n C C23 1.0 0.32304 0.695271 0.675184 1.0000\n C C24 1.0 0.82304 0.304729 0.32481600000000016 1.0000\n C C25 1.0 0.184475 0.8074779999999999 0.18073400000000003 1.0000\n C C26 1.0 0.684475 0.192522 0.819266 1.0000\n C C27 1.0 0.684475 0.692522 0.680734 1.0000\n C C28 1.0 0.184475 0.307478 0.3192660000000001 1.0000\n S S1 1.0 0.001979 0.721527 0.4472640000000001 1.0000\n S S2 1.0 0.501979 0.278473 0.552736 1.0000\n S S3 1.0 0.501979 0.778473 0.9472640000000003 1.0000\n S S4 1.0 0.001979 0.221527 0.05273600000000001 1.0000\n S S5 1.0 0.804695 0.934997 0.117104 1.0000\n S S6 1.0 0.304695 0.065003 0.8828960000000002 1.0000\n S S7 1.0 0.304695 0.565003 0.6171040000000003 1.0000\n S S8 1.0 0.804695 0.43499699999999997 0.382896 1.0000\n S S9 1.0 0.21617500000000003 0.941687 0.13151700000000002 1.0000\n S S10 1.0 0.716175 0.058313 0.868483 1.0000\n S S11 1.0 0.716175 0.558313 0.631517 1.0000\n S S12 1.0 0.21617500000000003 0.4416869999999999 0.36848300000000017 1.0000\n N N1 1.0 0.44972400000000007 0.8891269999999999 0.33928300000000017 1.0000\n N N2 1.0 0.9497240000000001 0.110873 0.660717 1.0000\n N N3 1.0 0.9497240000000001 0.6108729999999999 0.839283 1.0000\n N N4 1.0 0.44972400000000007 0.389127 0.160717 1.0000\n N N5 1.0 0.9993910000000001 0.946817 0.345649 1.0000\n N N6 1.0 0.49939100000000003 0.053183 0.654351 1.0000\n N N7 1.0 0.49939100000000003 0.553183 0.845649 1.0000\n N N8 1.0 0.9993910000000001 0.446817 0.154351 1.0000\n N N9 1.0 0.834936 0.710366 0.21748900000000007 1.0000\n N N10 1.0 0.33493600000000007 0.289634 0.782511 1.0000\n N N11 1.0 0.33493600000000007 0.7896339999999998 0.717489 1.0000\n N N12 1.0 0.834936 0.210366 0.282511 1.0000\n N N13 1.0 0.162173 0.709932 0.21666300000000008 1.0000\n N N14 1.0 0.662173 0.290068 0.7833370000000003 1.0000\n N N15 1.0 0.662173 0.7900679999999999 0.716663 1.0000\n N N16 1.0 0.162173 0.20993199999999998 0.283337 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4C28S12N16Db\n_chemical_formula_sum \"Cd4 C28 S12 N16 Db1\"\n_cell_length_a 9.557018\n_cell_length_b 10.760586\n_cell_length_c 14.051301\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.99758 0.577373 0.280729 1.0000\n Cd Cd2 1.0 0.4975800000000001 0.422627 0.7192710000000002 1.0000\n Cd Cd3 1.0 0.4975800000000001 0.922627 0.7807290000000003 1.0000\n Cd Cd4 1.0 0.99758 0.07737299999999998 0.21927100000000005 1.0000\n C C1 1.0 0.51038 0.7644569999999999 0.357634 1.0000\n C C2 1.0 0.01038 0.23554299999999997 0.6423660000000003 1.0000\n C C3 1.0 0.01038 0.735543 0.8576340000000001 1.0000\n C C4 1.0 0.51038 0.264457 0.14236600000000008 1.0000\n C C5 1.0 0.584358 0.9175059999999999 0.386889 1.0000\n C C6 1.0 0.084358 0.082494 0.613111 1.0000\n C C7 1.0 0.084358 0.582494 0.8868890000000004 1.0000\n C C8 1.0 0.584358 0.417506 0.113111 1.0000\n C C9 1.0 0.56119 0.8098199999999999 0.4522570000000002 1.0000\n C C10 1.0 0.06119000000000001 0.19017999999999996 0.547743 1.0000\n C C11 1.0 0.06119000000000001 0.69018 0.9522570000000004 1.0000\n C C12 1.0 0.56119 0.30982 0.047743000000000015 1.0000\n C C13 1.0 0.419805 0.8670619999999999 0.44172 1.0000\n C C14 1.0 0.919805 0.132938 0.5582800000000002 1.0000\n C C15 1.0 0.919805 0.632938 0.9417200000000003 1.0000\n C C16 1.0 0.419805 0.367062 0.05828 1.0000\n C C17 1.0 0.0003 0.852329 0.388241 1.0000\n C C18 1.0 0.5003 0.147671 0.6117590000000004 1.0000\n C C19 1.0 0.5003 0.647671 0.8882410000000002 1.0000\n C C20 1.0 0.0003 0.352329 0.111759 1.0000\n C C21 1.0 0.82304 0.804729 0.175184 1.0000\n C C22 1.0 0.32304 0.195271 0.824816 1.0000\n C C23 1.0 0.32304 0.695271 0.675184 1.0000\n C C24 1.0 0.82304 0.304729 0.32481600000000016 1.0000\n C C25 1.0 0.184475 0.8074779999999999 0.18073400000000003 1.0000\n C C26 1.0 0.684475 0.192522 0.819266 1.0000\n C C27 1.0 0.684475 0.692522 0.680734 1.0000\n C C28 1.0 0.184475 0.307478 0.3192660000000001 1.0000\n S S1 1.0 0.001979 0.721527 0.4472640000000001 1.0000\n S S2 1.0 0.501979 0.278473 0.552736 1.0000\n S S3 1.0 0.501979 0.778473 0.9472640000000003 1.0000\n S S4 1.0 0.001979 0.221527 0.05273600000000001 1.0000\n S S5 1.0 0.804695 0.934997 0.117104 1.0000\n S S6 1.0 0.304695 0.065003 0.8828960000000002 1.0000\n S S7 1.0 0.304695 0.565003 0.6171040000000003 1.0000\n S S8 1.0 0.804695 0.43499699999999997 0.382896 1.0000\n S S9 1.0 0.21617500000000003 0.941687 0.13151700000000002 1.0000\n S S10 1.0 0.716175 0.058313 0.868483 1.0000\n S S11 1.0 0.716175 0.558313 0.631517 1.0000\n S S12 1.0 0.21617500000000003 0.4416869999999999 0.36848300000000017 1.0000\n N N1 1.0 0.44972400000000007 0.8891269999999999 0.33928300000000017 1.0000\n N N2 1.0 0.9497240000000001 0.110873 0.660717 1.0000\n N N3 1.0 0.9497240000000001 0.6108729999999999 0.839283 1.0000\n N N4 1.0 0.44972400000000007 0.389127 0.160717 1.0000\n N N5 1.0 0.9993910000000001 0.946817 0.345649 1.0000\n N N6 1.0 0.49939100000000003 0.053183 0.654351 1.0000\n N N7 1.0 0.49939100000000003 0.553183 0.845649 1.0000\n N N8 1.0 0.9993910000000001 0.446817 0.154351 1.0000\n N N9 1.0 0.834936 0.710366 0.21748900000000007 1.0000\n N N10 1.0 0.33493600000000007 0.289634 0.782511 1.0000\n N N11 1.0 0.33493600000000007 0.7896339999999998 0.717489 1.0000\n N N12 1.0 0.834936 0.210366 0.282511 1.0000\n N N13 1.0 0.162173 0.709932 0.21666300000000008 1.0000\n N N14 1.0 0.662173 0.290068 0.7833370000000003 1.0000\n N N15 1.0 0.662173 0.7900679999999999 0.716663 1.0000\n N N16 1.0 0.162173 0.20993199999999998 0.283337 1.0000\n Db Db1 1.0 0.614031544 0.22569908600000002 0.71638542 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c800a4a-c11b-4a6f-bdde-a8a09be316f8", "mp_id": "mp-754801", "action_prompt": "Insert a Tb atom in the line between atoms at indices 11 and 7, and the inserted atom must be 1.53 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Ti6O13\n_chemical_formula_sum \"Li3 Ti6 O13\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Ti6O13Tb\n_chemical_formula_sum \"Li3 Ti6 O13 Tb1\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n Tb Tb1 1.0 0.6417706360000002 0.641770636 0.479513949 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "421fd479-d73b-4ef1-9e47-57c567ece0b0", "mp_id": "mp-1199329", "action_prompt": "Insert a Pm atom in the line between atoms at indices 32 and 18, and the inserted atom must be 0.86 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4P4H4C8O24Pm\n_chemical_formula_sum \"Gd4 P4 H4 C8 O24 Pm1\"\n_cell_length_a 8.2001204\n_cell_length_b 9.48457093\n_cell_length_c 9.48457093\n_cell_angle_alpha 65.00064109\n_cell_angle_beta 77.6201021\n_cell_angle_gamma 77.6201021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.258212 0.011243999999999992 0.402611 1.0000\n Gd Gd2 1.0 0.258212 0.402611 0.011244 1.0000\n Gd Gd3 1.0 0.7417879999999993 0.988756 0.597389 1.0000\n Gd Gd4 1.0 0.7417879999999999 0.5973889999999997 0.9887560000000001 1.0000\n P P1 1.0 0.4756319999999997 0.314559 0.314559 1.0000\n P P2 1.0 0.5243679999999996 0.685441 0.685441 1.0000\n P P3 1.0 0.971274 0.199535 0.199535 1.0000\n P P4 1.0 0.02872600000000004 0.8004649999999998 0.800465 1.0000\n H H1 1.0 0.4127739999999998 0.4051629999999999 0.4051630000000001 1.0000\n H H2 1.0 0.587226 0.594837 0.594837 1.0000\n H H3 1.0 0.8571009999999996 0.14702399999999988 0.14702400000000002 1.0000\n H H4 1.0 0.14289899999999983 0.852976 0.852976 1.0000\n C C1 1.0 0.09670400000000008 0.7562559999999997 0.30957 1.0000\n C C2 1.0 0.09670399999999987 0.30957 0.756256 1.0000\n C C3 1.0 0.9032959999999993 0.243744 0.69043 1.0000\n C C4 1.0 0.9032959999999999 0.6904299999999998 0.24374400000000002 1.0000\n C C5 1.0 0.09229899999999998 0.21543499999999993 0.66423 1.0000\n C C6 1.0 0.09229899999999998 0.66423 0.215435 1.0000\n C C7 1.0 0.907701 0.7845649999999998 0.33577 1.0000\n C C8 1.0 0.907701 0.33577 0.784565 1.0000\n O O1 1.0 0.31976099999999985 0.27513299999999996 0.275133 1.0000\n O O2 1.0 0.680239 0.724867 0.724867 1.0000\n O O3 1.0 0.574101 0.416155 0.161535 1.0000\n O O4 1.0 0.574101 0.16153499999999993 0.416155 1.0000\n O O5 1.0 0.4258990000000001 0.5838449999999995 0.8384650000000003 1.0000\n O O6 1.0 0.425899 0.838465 0.583845 1.0000\n O O7 1.0 0.20877600000000002 0.793378 0.350124 1.0000\n O O8 1.0 0.20877600000000004 0.35012400000000005 0.793378 1.0000\n O O9 1.0 0.791224 0.206622 0.649876 1.0000\n O O10 1.0 0.791224 0.6498759999999999 0.20662200000000006 1.0000\n O O11 1.0 0.15464899999999995 0.14196699999999998 0.14196700000000007 1.0000\n O O12 1.0 0.845351 0.858033 0.858033 1.0000\n O O13 1.0 0.9505590000000002 0.38032799999999983 0.12540700000000005 1.0000\n O O14 1.0 0.950559 0.12540699999999996 0.380328 1.0000\n O O15 1.0 0.04944100000000005 0.6196719999999999 0.874593 1.0000\n O O16 1.0 0.04944100000000002 0.8745929999999998 0.619672 1.0000\n O O17 1.0 0.19835599999999998 0.143766 0.596624 1.0000\n O O18 1.0 0.19835599999999998 0.596624 0.143766 1.0000\n O O19 1.0 0.8016440000000002 0.8562339999999996 0.403376 1.0000\n O O20 1.0 0.8016440000000001 0.4033759999999999 0.856234 1.0000\n O O21 1.0 0.4919819999999999 0.992883 0.209229 1.0000\n O O22 1.0 0.49198200000000003 0.20922900000000005 0.9928829999999998 1.0000\n O O23 1.0 0.5080179999999996 0.007117000000000014 0.790771 1.0000\n O O24 1.0 0.5080179999999996 0.790771 0.007117 1.0000\n Pm Pm1 1.0 0.9431017080000001 0.4506652379999999 0.16201016200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89995b06-9a0c-4f40-ad64-1965df7f4255", "mp_id": "mp-756138", "action_prompt": "Insert a Ca atom in the line between atoms at indices 17 and 24, and the inserted atom must be 1.42 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6Sb2O16\n_chemical_formula_sum \"Li4 V6 Sb2 O16\"\n_cell_length_a 6.03905252\n_cell_length_b 10.7130059\n_cell_length_c 6.03898962\n_cell_angle_alpha 73.66477487\n_cell_angle_beta 60.02281139\n_cell_angle_gamma 73.66541874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.434593 0.696268 0.434592 1.0000\n Li Li2 1.0 0.9345749999999998 0.196288 0.934576 1.0000\n Li Li3 1.0 0.06542399999999991 0.8037120000000001 0.065424 1.0000\n Li Li4 1.0 0.5654070000000001 0.303732 0.565408 1.0000\n V V1 1.0 0.499999 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999900000000025 0.9999989999999999 1.0000000000000002e-06 1.0000\n V V3 1.0 7.353623906719437e-17 0.9999989999999999 0.500001 1.0000\n V V4 1.0 4.000000000001051e-06 0.4999990000000001 5e-06 1.0000\n V V5 1.0 0.9999990000000001 0.49999999999999994 0.49999999999999994 1.0000\n V V6 1.0 0.500002 0.49999999999999994 0.9999980000000002 1.0000\n Sb Sb1 1.0 0.250052 0.250064 0.25005900000000003 1.0000\n Sb Sb2 1.0 0.7499479999999997 0.749936 0.749941 1.0000\n O O1 1.0 0.367078 0.8987510000000001 0.367078 1.0000\n O O2 1.0 0.8670970000000001 0.39871900000000005 0.867097 1.0000\n O O3 1.0 0.13290199999999996 0.601281 0.13290300000000002 1.0000\n O O4 1.0 0.632922 0.10124899999999998 0.632921 1.0000\n O O5 1.0 0.593865 0.12375600000000002 0.141178 1.0000\n O O6 1.0 0.09383 0.6237529999999999 0.6411170000000002 1.0000\n O O7 1.0 0.14116399999999998 0.123761 0.593866 1.0000\n O O8 1.0 0.641101 0.623753 0.093828 1.0000\n O O9 1.0 0.141189 0.123773 0.141189 1.0000\n O O10 1.0 0.6411029999999999 0.6239360000000002 0.641087 1.0000\n O O11 1.0 0.35889700000000013 0.376065 0.358913 1.0000\n O O12 1.0 0.8588109999999999 0.876227 0.8588100000000001 1.0000\n O O13 1.0 0.358899 0.376247 0.906171 1.0000\n O O14 1.0 0.858835 0.876239 0.40613400000000005 1.0000\n O O15 1.0 0.9061710000000002 0.3762470000000001 0.358883 1.0000\n O O16 1.0 0.40613500000000025 0.876244 0.858821 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6Sb2O16Ca\n_chemical_formula_sum \"Li4 V6 Sb2 O16 Ca1\"\n_cell_length_a 6.03905252\n_cell_length_b 10.7130059\n_cell_length_c 6.03898962\n_cell_angle_alpha 73.66477487\n_cell_angle_beta 60.02281139\n_cell_angle_gamma 73.66541874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.434593 0.696268 0.434592 1.0000\n Li Li2 1.0 0.9345749999999998 0.196288 0.934576 1.0000\n Li Li3 1.0 0.06542399999999991 0.8037120000000001 0.065424 1.0000\n Li Li4 1.0 0.5654070000000001 0.303732 0.565408 1.0000\n V V1 1.0 0.499999 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999900000000025 0.9999989999999999 1.0000000000000002e-06 1.0000\n V V3 1.0 7.353623906719437e-17 0.9999989999999999 0.500001 1.0000\n V V4 1.0 4.000000000001051e-06 0.4999990000000001 5e-06 1.0000\n V V5 1.0 0.9999990000000001 0.49999999999999994 0.49999999999999994 1.0000\n V V6 1.0 0.500002 0.49999999999999994 0.9999980000000002 1.0000\n Sb Sb1 1.0 0.250052 0.250064 0.25005900000000003 1.0000\n Sb Sb2 1.0 0.7499479999999997 0.749936 0.749941 1.0000\n O O1 1.0 0.367078 0.8987510000000001 0.367078 1.0000\n O O2 1.0 0.8670970000000001 0.39871900000000005 0.867097 1.0000\n O O3 1.0 0.13290199999999996 0.601281 0.13290300000000002 1.0000\n O O4 1.0 0.632922 0.10124899999999998 0.632921 1.0000\n O O5 1.0 0.593865 0.12375600000000002 0.141178 1.0000\n O O6 1.0 0.09383 0.6237529999999999 0.6411170000000002 1.0000\n O O7 1.0 0.14116399999999998 0.123761 0.593866 1.0000\n O O8 1.0 0.641101 0.623753 0.093828 1.0000\n O O9 1.0 0.141189 0.123773 0.141189 1.0000\n O O10 1.0 0.6411029999999999 0.6239360000000002 0.641087 1.0000\n O O11 1.0 0.35889700000000013 0.376065 0.358913 1.0000\n O O12 1.0 0.8588109999999999 0.876227 0.8588100000000001 1.0000\n O O13 1.0 0.358899 0.376247 0.906171 1.0000\n O O14 1.0 0.858835 0.876239 0.40613400000000005 1.0000\n O O15 1.0 0.9061710000000002 0.3762470000000001 0.358883 1.0000\n O O16 1.0 0.40613500000000025 0.876244 0.858821 1.0000\n Ca Ca1 1.0 0.21311104999999997 0.5123752999999999 0.7603913000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ddf2ae2-97c2-4ed9-8b9b-1b2091ae1cae", "mp_id": "mp-616512", "action_prompt": "Insert a Ni atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.92 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y12Co8\n_chemical_formula_sum \"Y12 Co8\"\n_cell_length_a 3.966887\n_cell_length_b 9.423694\n_cell_length_c 12.225549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.42814 0.8644429999999999 1.0000\n Y Y2 1.0 0.0 0.07185999999999998 0.364443 1.0000\n Y Y3 1.0 0.49999999999999994 0.626863 0.613457 1.0000\n Y Y4 1.0 0.49999999999999994 0.3731369999999999 0.3865429999999999 1.0000\n Y Y5 1.0 0.0 0.3050699999999999 0.627665 1.0000\n Y Y6 1.0 0.0 0.92814 0.635557 1.0000\n Y Y7 1.0 0.0 0.873137 0.113457 1.0000\n Y Y8 1.0 0.0 0.6949299999999998 0.372335 1.0000\n Y Y9 1.0 0.49999999999999994 0.19492999999999996 0.127665 1.0000\n Y Y10 1.0 0.49999999999999994 0.80507 0.8723349999999999 1.0000\n Y Y11 1.0 0.0 0.12686299999999998 0.886543 1.0000\n Y Y12 1.0 0.49999999999999994 0.57186 0.13555699999999998 1.0000\n Co Co1 1.0 0.49999999999999994 0.859962 0.269313 1.0000\n Co Co2 1.0 0.0 0.616981 0.962347 1.0000\n Co Co3 1.0 0.0 0.6400379999999999 0.769313 1.0000\n Co Co4 1.0 0.49999999999999994 0.11698099999999999 0.537653 1.0000\n Co Co5 1.0 0.0 0.359962 0.23068699999999998 1.0000\n Co Co6 1.0 0.49999999999999994 0.8830189999999999 0.462347 1.0000\n Co Co7 1.0 0.49999999999999994 0.140038 0.730687 1.0000\n Co Co8 1.0 0.0 0.383019 0.037653 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y12Co8Ni\n_chemical_formula_sum \"Y12 Co8 Ni1\"\n_cell_length_a 3.966887\n_cell_length_b 9.423694\n_cell_length_c 12.225549\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.42814 0.8644429999999999 1.0000\n Y Y2 1.0 0.0 0.07185999999999998 0.364443 1.0000\n Y Y3 1.0 0.49999999999999994 0.626863 0.613457 1.0000\n Y Y4 1.0 0.49999999999999994 0.3731369999999999 0.3865429999999999 1.0000\n Y Y5 1.0 0.0 0.3050699999999999 0.627665 1.0000\n Y Y6 1.0 0.0 0.92814 0.635557 1.0000\n Y Y7 1.0 0.0 0.873137 0.113457 1.0000\n Y Y8 1.0 0.0 0.6949299999999998 0.372335 1.0000\n Y Y9 1.0 0.49999999999999994 0.19492999999999996 0.127665 1.0000\n Y Y10 1.0 0.49999999999999994 0.80507 0.8723349999999999 1.0000\n Y Y11 1.0 0.0 0.12686299999999998 0.886543 1.0000\n Y Y12 1.0 0.49999999999999994 0.57186 0.13555699999999998 1.0000\n Co Co1 1.0 0.49999999999999994 0.859962 0.269313 1.0000\n Co Co2 1.0 0.0 0.616981 0.962347 1.0000\n Co Co3 1.0 0.0 0.6400379999999999 0.769313 1.0000\n Co Co4 1.0 0.49999999999999994 0.11698099999999999 0.537653 1.0000\n Co Co5 1.0 0.0 0.359962 0.23068699999999998 1.0000\n Co Co6 1.0 0.49999999999999994 0.8830189999999999 0.462347 1.0000\n Co Co7 1.0 0.49999999999999994 0.140038 0.730687 1.0000\n Co Co8 1.0 0.0 0.383019 0.037653 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.27779625499999994 0.24804326999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4e5b95d-35fe-4edd-89b8-918cc800b9b5", "mp_id": "mp-24598", "action_prompt": "Insert a Sg atom in the line between atoms at indices 16 and 71, and the inserted atom must be 6.35 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40Sg\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40 Sg1\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n Sg Sg1 1.0 0.728025369 0.488777376 0.486201669 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77dc5caa-28a9-4662-acb0-650b35df1382", "mp_id": "mp-566278", "action_prompt": "Insert a In atom in the line between atoms at indices 11 and 14, and the inserted atom must be 4.59 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural W4O12\n_chemical_formula_sum \"W4 O12\"\n_cell_length_a 3.884952\n_cell_length_b 7.688686\n_cell_length_c 7.749755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.970361 0.75 0.016308 1.0000\n W W2 1.0 0.029639 0.75 0.516308 1.0000\n W W3 1.0 0.970361 0.25 0.483692 1.0000\n W W4 1.0 0.029639 0.25 0.983692 1.0000\n O O1 1.0 0.9983940000000003 0.25 0.244044 1.0000\n O O2 1.0 0.506488 0.25 0.993453 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O4 1.0 0.0016060000000000007 0.25 0.744044 1.0000\n O O5 1.0 0.506488 0.75 0.506547 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.0016060000000000007 0.75 0.755956 1.0000\n O O8 1.0 0.4935120000000002 0.75 0.006547 1.0000\n O O9 1.0 0.9983940000000003 0.75 0.255956 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.4935120000000002 0.25 0.4934529999999999 1.0000\n O O12 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural W4O12In\n_chemical_formula_sum \"W4 O12 In1\"\n_cell_length_a 3.884952\n_cell_length_b 7.688686\n_cell_length_c 7.749755\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.970361 0.75 0.016308 1.0000\n W W2 1.0 0.029639 0.75 0.516308 1.0000\n W W3 1.0 0.970361 0.25 0.483692 1.0000\n W W4 1.0 0.029639 0.25 0.983692 1.0000\n O O1 1.0 0.9983940000000003 0.25 0.244044 1.0000\n O O2 1.0 0.506488 0.25 0.993453 1.0000\n O O3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O4 1.0 0.0016060000000000007 0.25 0.744044 1.0000\n O O5 1.0 0.506488 0.75 0.506547 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.0016060000000000007 0.75 0.755956 1.0000\n O O8 1.0 0.4935120000000002 0.75 0.006547 1.0000\n O O9 1.0 0.9983940000000003 0.75 0.255956 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.4935120000000002 0.25 0.4934529999999999 1.0000\n O O12 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In1 1.0 0.4935120000000002 0.32350000000000007 0.42187781799999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c50f819d-733d-4573-9b5b-3cdc5fabac47", "mp_id": "mp-770874", "action_prompt": "Insert a At atom in the line between atoms at indices 52 and 42, and the inserted atom must be 5.15 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32At\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32 At1\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n At At1 1.0 0.5752139999999999 0.78506975 0.57139525 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d986761-074f-47b5-a649-da76742dd020", "mp_id": "mp-2053129", "action_prompt": "Insert a Br atom in the line between atoms at indices 10 and 11, and the inserted atom must be 2.64 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4As4S4\n_chemical_formula_sum \"Er4 As4 S4\"\n_cell_length_a 3.78665465\n_cell_length_b 3.81953299\n_cell_length_c 16.80727137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.23334866 0.85402586 1.0000\n Er Er2 1.0 0.25 0.26665134 0.35402586 1.0000\n Er Er3 1.0 0.75 0.7666513399999997 0.14597413999999997 1.0000\n Er Er4 1.0 0.75 0.73334866 0.64597414 1.0000\n As As1 1.0 0.75 0.2156829399999999 0.50187862 1.0000\n As As2 1.0 0.75 0.28431705999999984 0.0018786200000000001 1.0000\n As As3 1.0 0.25 0.78431706 0.49812137999999995 1.0000\n As As4 1.0 0.25 0.7156829399999997 0.99812138 1.0000\n S S1 1.0 0.25 0.2366877 0.6872139999999999 1.0000\n S S2 1.0 0.25 0.2633123 0.1872139999999999 1.0000\n S S3 1.0 0.75 0.7633122999999997 0.312786 1.0000\n S S4 1.0 0.75 0.7366877 0.812786 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4As4S4Br\n_chemical_formula_sum \"Er4 As4 S4 Br1\"\n_cell_length_a 3.78665465\n_cell_length_b 3.81953299\n_cell_length_c 16.80727137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.23334866 0.85402586 1.0000\n Er Er2 1.0 0.25 0.26665134 0.35402586 1.0000\n Er Er3 1.0 0.75 0.7666513399999997 0.14597413999999997 1.0000\n Er Er4 1.0 0.75 0.73334866 0.64597414 1.0000\n As As1 1.0 0.75 0.2156829399999999 0.50187862 1.0000\n As As2 1.0 0.75 0.28431705999999984 0.0018786200000000001 1.0000\n As As3 1.0 0.25 0.78431706 0.49812137999999995 1.0000\n As As4 1.0 0.25 0.7156829399999997 0.99812138 1.0000\n S S1 1.0 0.25 0.2366877 0.6872139999999999 1.0000\n S S2 1.0 0.25 0.2633123 0.1872139999999999 1.0000\n S S3 1.0 0.75 0.7633122999999997 0.312786 1.0000\n S S4 1.0 0.75 0.7366877 0.812786 1.0000\n Br Br1 1.0 0.75 0.7549521755999998 0.469786 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c2a6436-cce4-45f3-9c56-af9cefc95320", "mp_id": "mp-555420", "action_prompt": "Insert a W atom in the line between atoms at indices 25 and 49, and the inserted atom must be 6.07 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Li8Ti24O56\n_chemical_formula_sum \"Na8 Li8 Ti24 O56\"\n_cell_length_a 10.06311714\n_cell_length_b 10.06311714\n_cell_length_c 11.54493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.43828377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.380403 0.380403 0.124786 1.0000\n Na Na2 1.0 0.8810710000000002 0.881071 0.8705759999999999 1.0000\n Na Na3 1.0 0.618929 0.618929 0.370576 1.0000\n Na Na4 1.0 0.119597 0.11959700000000001 0.6247859999999998 1.0000\n Na Na5 1.0 0.619597 0.619597 0.875214 1.0000\n Na Na6 1.0 0.880403 0.8804030000000002 0.375214 1.0000\n Na Na7 1.0 0.11892899999999999 0.118929 0.129424 1.0000\n Na Na8 1.0 0.381071 0.381071 0.629424 1.0000\n Li Li1 1.0 0.5663280000000002 0.9334630000000002 0.874841 1.0000\n Li Li2 1.0 0.433463 0.066328 0.625158 1.0000\n Li Li3 1.0 0.566537 0.933672 0.37484199999999995 1.0000\n Li Li4 1.0 0.933672 0.566537 0.37484199999999995 1.0000\n Li Li5 1.0 0.433672 0.066537 0.12515799999999996 1.0000\n Li Li6 1.0 0.066537 0.433672 0.12515799999999996 1.0000\n Li Li7 1.0 0.066328 0.433463 0.625158 1.0000\n Li Li8 1.0 0.933463 0.566328 0.874842 1.0000\n Ti Ti1 1.0 0.250652 0.749348 0.0 1.0000\n Ti Ti2 1.0 0.7680880000000001 0.9861170000000001 0.6258099999999999 1.0000\n Ti Ti3 1.0 0.731912 0.513883 0.12581 1.0000\n Ti Ti4 1.0 0.48584099999999997 0.268103 0.376233 1.0000\n Ti Ti5 1.0 0.268103 0.485841 0.376233 1.0000\n Ti Ti6 1.0 0.249348 0.750652 0.4999999999999999 1.0000\n Ti Ti7 1.0 0.768103 0.985841 0.12376699999999999 1.0000\n Ti Ti8 1.0 0.750652 0.249348 0.4999999999999999 1.0000\n Ti Ti9 1.0 0.731897 0.514159 0.623767 1.0000\n Ti Ti10 1.0 0.513883 0.731912 0.12581 1.0000\n Ti Ti11 1.0 0.250101 0.750101 0.75 1.0000\n Ti Ti12 1.0 0.750101 0.250101 0.75 1.0000\n Ti Ti13 1.0 0.486117 0.268088 0.8741899999999999 1.0000\n Ti Ti14 1.0 0.7498989999999999 0.249899 0.25 1.0000\n Ti Ti15 1.0 0.013883 0.231912 0.37419 1.0000\n Ti Ti16 1.0 0.249899 0.749899 0.25 1.0000\n Ti Ti17 1.0 0.268088 0.48611699999999997 0.8741899999999999 1.0000\n Ti Ti18 1.0 0.749348 0.250652 0.0 1.0000\n Ti Ti19 1.0 0.9858409999999999 0.768103 0.12376699999999999 1.0000\n Ti Ti20 1.0 0.231897 0.014159 0.8762329999999999 1.0000\n Ti Ti21 1.0 0.514159 0.731897 0.623767 1.0000\n Ti Ti22 1.0 0.014159 0.231897 0.8762329999999999 1.0000\n Ti Ti23 1.0 0.23191199999999998 0.013883 0.37419 1.0000\n Ti Ti24 1.0 0.986117 0.768088 0.6258099999999999 1.0000\n O O1 1.0 0.379934 0.85185 0.125024 1.0000\n O O2 1.0 0.367728 0.630977 0.7495619999999997 1.0000\n O O3 1.0 0.3566169999999999 0.144089 0.2634369999999999 1.0000\n O O4 1.0 0.620525 0.148089 0.374992 1.0000\n O O5 1.0 0.64815 0.12006600000000002 0.6250239999999999 1.0000\n O O6 1.0 0.631931 0.368069 0.4999999999999999 1.0000\n O O7 1.0 0.8794749999999999 0.351911 0.8749919999999999 1.0000\n O O8 1.0 0.379475 0.851911 0.625008 1.0000\n O O9 1.0 0.132272 0.869023 0.24956199999999995 1.0000\n O O10 1.0 0.143472 0.356651 0.9867519999999997 1.0000\n O O11 1.0 0.143349 0.356528 0.4867519999999999 1.0000\n O O12 1.0 0.08450100000000002 0.084501 0.374272 1.0000\n O O13 1.0 0.856617 0.644089 0.236563 1.0000\n O O14 1.0 0.355911 0.143383 0.763437 1.0000\n O O15 1.0 0.630977 0.367728 0.7495619999999997 1.0000\n O O16 1.0 0.14815 0.620066 0.8749759999999999 1.0000\n O O17 1.0 0.415499 0.415499 0.8742719999999998 1.0000\n O O18 1.0 0.8690229999999999 0.132272 0.24956199999999995 1.0000\n O O19 1.0 0.148089 0.620525 0.374992 1.0000\n O O20 1.0 0.8566509999999999 0.643472 0.513248 1.0000\n O O21 1.0 0.632272 0.369023 0.250438 1.0000\n O O22 1.0 0.368069 0.631931 0.4999999999999999 1.0000\n O O23 1.0 0.915499 0.915499 0.625728 1.0000\n O O24 1.0 0.13144100000000003 0.8685590000000001 0.4999999999999999 1.0000\n O O25 1.0 0.369023 0.632272 0.250438 1.0000\n O O26 1.0 0.131931 0.868069 0.0 1.0000\n O O27 1.0 0.643383 0.855911 0.736563 1.0000\n O O28 1.0 0.368559 0.631441 0.0 1.0000\n O O29 1.0 0.856528 0.643349 0.013248 1.0000\n O O30 1.0 0.084502 0.084502 0.8756949999999999 1.0000\n O O31 1.0 0.85185 0.379934 0.125024 1.0000\n O O32 1.0 0.143383 0.355911 0.763437 1.0000\n O O33 1.0 0.879934 0.35185 0.374976 1.0000\n O O34 1.0 0.120066 0.64815 0.6250239999999999 1.0000\n O O35 1.0 0.35185 0.879934 0.374976 1.0000\n O O36 1.0 0.12052500000000006 0.648089 0.125008 1.0000\n O O37 1.0 0.35652799999999996 0.143349 0.4867519999999999 1.0000\n O O38 1.0 0.415498 0.415498 0.375695 1.0000\n O O39 1.0 0.868559 0.131441 0.4999999999999999 1.0000\n O O40 1.0 0.867728 0.130977 0.750438 1.0000\n O O41 1.0 0.584501 0.584501 0.125728 1.0000\n O O42 1.0 0.144089 0.356617 0.2634369999999999 1.0000\n O O43 1.0 0.643349 0.856528 0.013248 1.0000\n O O44 1.0 0.644089 0.856617 0.236563 1.0000\n O O45 1.0 0.356651 0.143472 0.9867519999999997 1.0000\n O O46 1.0 0.8519109999999999 0.379475 0.625008 1.0000\n O O47 1.0 0.584502 0.584502 0.624305 1.0000\n O O48 1.0 0.631441 0.368559 0.0 1.0000\n O O49 1.0 0.868069 0.131931 0.0 1.0000\n O O50 1.0 0.855911 0.643383 0.736563 1.0000\n O O51 1.0 0.648089 0.120525 0.125008 1.0000\n O O52 1.0 0.13097700000000007 0.867728 0.750438 1.0000\n O O53 1.0 0.351911 0.879475 0.8749919999999999 1.0000\n O O54 1.0 0.9154979999999999 0.915498 0.12430499999999997 1.0000\n O O55 1.0 0.643472 0.8566510000000002 0.513248 1.0000\n O O56 1.0 0.620066 0.14815 0.8749759999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Li8Ti24O56W\n_chemical_formula_sum \"Na8 Li8 Ti24 O56 W1\"\n_cell_length_a 10.06311714\n_cell_length_b 10.06311714\n_cell_length_c 11.54493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.43828377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.380403 0.380403 0.124786 1.0000\n Na Na2 1.0 0.8810710000000002 0.881071 0.8705759999999999 1.0000\n Na Na3 1.0 0.618929 0.618929 0.370576 1.0000\n Na Na4 1.0 0.119597 0.11959700000000001 0.6247859999999998 1.0000\n Na Na5 1.0 0.619597 0.619597 0.875214 1.0000\n Na Na6 1.0 0.880403 0.8804030000000002 0.375214 1.0000\n Na Na7 1.0 0.11892899999999999 0.118929 0.129424 1.0000\n Na Na8 1.0 0.381071 0.381071 0.629424 1.0000\n Li Li1 1.0 0.5663280000000002 0.9334630000000002 0.874841 1.0000\n Li Li2 1.0 0.433463 0.066328 0.625158 1.0000\n Li Li3 1.0 0.566537 0.933672 0.37484199999999995 1.0000\n Li Li4 1.0 0.933672 0.566537 0.37484199999999995 1.0000\n Li Li5 1.0 0.433672 0.066537 0.12515799999999996 1.0000\n Li Li6 1.0 0.066537 0.433672 0.12515799999999996 1.0000\n Li Li7 1.0 0.066328 0.433463 0.625158 1.0000\n Li Li8 1.0 0.933463 0.566328 0.874842 1.0000\n Ti Ti1 1.0 0.250652 0.749348 0.0 1.0000\n Ti Ti2 1.0 0.7680880000000001 0.9861170000000001 0.6258099999999999 1.0000\n Ti Ti3 1.0 0.731912 0.513883 0.12581 1.0000\n Ti Ti4 1.0 0.48584099999999997 0.268103 0.376233 1.0000\n Ti Ti5 1.0 0.268103 0.485841 0.376233 1.0000\n Ti Ti6 1.0 0.249348 0.750652 0.4999999999999999 1.0000\n Ti Ti7 1.0 0.768103 0.985841 0.12376699999999999 1.0000\n Ti Ti8 1.0 0.750652 0.249348 0.4999999999999999 1.0000\n Ti Ti9 1.0 0.731897 0.514159 0.623767 1.0000\n Ti Ti10 1.0 0.513883 0.731912 0.12581 1.0000\n Ti Ti11 1.0 0.250101 0.750101 0.75 1.0000\n Ti Ti12 1.0 0.750101 0.250101 0.75 1.0000\n Ti Ti13 1.0 0.486117 0.268088 0.8741899999999999 1.0000\n Ti Ti14 1.0 0.7498989999999999 0.249899 0.25 1.0000\n Ti Ti15 1.0 0.013883 0.231912 0.37419 1.0000\n Ti Ti16 1.0 0.249899 0.749899 0.25 1.0000\n Ti Ti17 1.0 0.268088 0.48611699999999997 0.8741899999999999 1.0000\n Ti Ti18 1.0 0.749348 0.250652 0.0 1.0000\n Ti Ti19 1.0 0.9858409999999999 0.768103 0.12376699999999999 1.0000\n Ti Ti20 1.0 0.231897 0.014159 0.8762329999999999 1.0000\n Ti Ti21 1.0 0.514159 0.731897 0.623767 1.0000\n Ti Ti22 1.0 0.014159 0.231897 0.8762329999999999 1.0000\n Ti Ti23 1.0 0.23191199999999998 0.013883 0.37419 1.0000\n Ti Ti24 1.0 0.986117 0.768088 0.6258099999999999 1.0000\n O O1 1.0 0.379934 0.85185 0.125024 1.0000\n O O2 1.0 0.367728 0.630977 0.7495619999999997 1.0000\n O O3 1.0 0.3566169999999999 0.144089 0.2634369999999999 1.0000\n O O4 1.0 0.620525 0.148089 0.374992 1.0000\n O O5 1.0 0.64815 0.12006600000000002 0.6250239999999999 1.0000\n O O6 1.0 0.631931 0.368069 0.4999999999999999 1.0000\n O O7 1.0 0.8794749999999999 0.351911 0.8749919999999999 1.0000\n O O8 1.0 0.379475 0.851911 0.625008 1.0000\n O O9 1.0 0.132272 0.869023 0.24956199999999995 1.0000\n O O10 1.0 0.143472 0.356651 0.9867519999999997 1.0000\n O O11 1.0 0.143349 0.356528 0.4867519999999999 1.0000\n O O12 1.0 0.08450100000000002 0.084501 0.374272 1.0000\n O O13 1.0 0.856617 0.644089 0.236563 1.0000\n O O14 1.0 0.355911 0.143383 0.763437 1.0000\n O O15 1.0 0.630977 0.367728 0.7495619999999997 1.0000\n O O16 1.0 0.14815 0.620066 0.8749759999999999 1.0000\n O O17 1.0 0.415499 0.415499 0.8742719999999998 1.0000\n O O18 1.0 0.8690229999999999 0.132272 0.24956199999999995 1.0000\n O O19 1.0 0.148089 0.620525 0.374992 1.0000\n O O20 1.0 0.8566509999999999 0.643472 0.513248 1.0000\n O O21 1.0 0.632272 0.369023 0.250438 1.0000\n O O22 1.0 0.368069 0.631931 0.4999999999999999 1.0000\n O O23 1.0 0.915499 0.915499 0.625728 1.0000\n O O24 1.0 0.13144100000000003 0.8685590000000001 0.4999999999999999 1.0000\n O O25 1.0 0.369023 0.632272 0.250438 1.0000\n O O26 1.0 0.131931 0.868069 0.0 1.0000\n O O27 1.0 0.643383 0.855911 0.736563 1.0000\n O O28 1.0 0.368559 0.631441 0.0 1.0000\n O O29 1.0 0.856528 0.643349 0.013248 1.0000\n O O30 1.0 0.084502 0.084502 0.8756949999999999 1.0000\n O O31 1.0 0.85185 0.379934 0.125024 1.0000\n O O32 1.0 0.143383 0.355911 0.763437 1.0000\n O O33 1.0 0.879934 0.35185 0.374976 1.0000\n O O34 1.0 0.120066 0.64815 0.6250239999999999 1.0000\n O O35 1.0 0.35185 0.879934 0.374976 1.0000\n O O36 1.0 0.12052500000000006 0.648089 0.125008 1.0000\n O O37 1.0 0.35652799999999996 0.143349 0.4867519999999999 1.0000\n O O38 1.0 0.415498 0.415498 0.375695 1.0000\n O O39 1.0 0.868559 0.131441 0.4999999999999999 1.0000\n O O40 1.0 0.867728 0.130977 0.750438 1.0000\n O O41 1.0 0.584501 0.584501 0.125728 1.0000\n O O42 1.0 0.144089 0.356617 0.2634369999999999 1.0000\n O O43 1.0 0.643349 0.856528 0.013248 1.0000\n O O44 1.0 0.644089 0.856617 0.236563 1.0000\n O O45 1.0 0.356651 0.143472 0.9867519999999997 1.0000\n O O46 1.0 0.8519109999999999 0.379475 0.625008 1.0000\n O O47 1.0 0.584502 0.584502 0.624305 1.0000\n O O48 1.0 0.631441 0.368559 0.0 1.0000\n O O49 1.0 0.868069 0.131931 0.0 1.0000\n O O50 1.0 0.855911 0.643383 0.736563 1.0000\n O O51 1.0 0.648089 0.120525 0.125008 1.0000\n O O52 1.0 0.13097700000000007 0.867728 0.750438 1.0000\n O O53 1.0 0.351911 0.879475 0.8749919999999999 1.0000\n O O54 1.0 0.9154979999999999 0.915498 0.12430499999999997 1.0000\n O O55 1.0 0.643472 0.8566510000000002 0.513248 1.0000\n O O56 1.0 0.620066 0.14815 0.8749759999999999 1.0000\n W W1 1.0 0.3057120179999999 0.521015318 0.609659404 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fda6fbc0-ded4-4a77-b1f3-951cdc66f6cb", "mp_id": "mp-1105068", "action_prompt": "Insert a Po atom in the line between atoms at indices 7 and 11, and the inserted atom must be 3.14 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaYFe4O7\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaYFe4O7Po\n_chemical_formula_sum \"Ba1 Y1 Fe4 O7 Po1\"\n_cell_length_a 6.47491245\n_cell_length_b 6.47491245\n_cell_length_c 6.474912450000001\n_cell_angle_alpha 121.45587253\n_cell_angle_beta 121.45587253\n_cell_angle_gamma 87.49632515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.7499999999999999 0.4999999999999999 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.13920300000000005 0.3492910000000001 0.728531 1.0000\n Fe Fe2 1.0 0.62076 0.410671 0.271469 1.0000\n Fe Fe3 1.0 0.6507090000000001 0.37924 0.789911 1.0000\n Fe Fe4 1.0 0.5893290000000002 0.860797 0.210089 1.0000\n O O1 1.0 0.8276710000000002 0.326822 0.10623000000000002 1.0000\n O O2 1.0 0.22059200000000007 0.7214420000000001 0.8937700000000001 1.0000\n O O3 1.0 0.6731780000000002 0.779408 0.500849 1.0000\n O O4 1.0 0.278558 0.17232900000000004 0.499151 1.0000\n O O5 1.0 0.754506 0.754506 0.0 1.0000\n O O6 1.0 0.24549400000000002 0.245494 0.0 1.0000\n O O7 1.0 0.7500000000000001 0.24999999999999997 0.4999999999999999 1.0000\n Po Po1 1.0 0.236105946 0.424926396 0.33695128999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f02b49f7-6074-41ee-b766-c2ba2183ad5b", "mp_id": "mp-18672", "action_prompt": "Insert a Yb atom in the line between atoms at indices 10 and 15, and the inserted atom must be 6.49 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Dy4Cu6Se10\n_chemical_formula_sum \"Cs2 Dy4 Cu6 Se10\"\n_cell_length_a 7.63432858\n_cell_length_b 7.63432858\n_cell_length_c 17.431245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.53848154999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9392300000000003 0.06076999999999998 0.25 1.0000\n Cs Cs2 1.0 0.06076999999999972 0.9392299999999997 0.75 1.0000\n Dy Dy1 1.0 0.19211400000000003 0.807886 0.408856 1.0000\n Dy Dy2 1.0 0.19211400000000003 0.807886 0.091144 1.0000\n Dy Dy3 1.0 0.807886 0.19211399999999992 0.591144 1.0000\n Dy Dy4 1.0 0.807886 0.19211399999999992 0.9088560000000003 1.0000\n Cu Cu1 1.0 0.5843379999999999 0.4156619999999998 0.530203 1.0000\n Cu Cu2 1.0 0.41566200000000014 0.584338 0.469797 1.0000\n Cu Cu3 1.0 0.3417050000000003 0.658295 0.75 1.0000\n Cu Cu4 1.0 0.658295 0.341705 0.25 1.0000\n Cu Cu5 1.0 0.5843379999999999 0.4156619999999998 0.969797 1.0000\n Cu Cu6 1.0 0.41566200000000014 0.584338 0.030203000000000004 1.0000\n Se Se1 1.0 0.439319 0.560681 0.8879550000000002 1.0000\n Se Se2 1.0 0.8323100000000003 0.16769 0.070104 1.0000\n Se Se3 1.0 0.439319 0.560681 0.612045 1.0000\n Se Se4 1.0 0.16768999999999998 0.83231 0.570104 1.0000\n Se Se5 1.0 0.8323100000000003 0.16769 0.429896 1.0000\n Se Se6 1.0 0.16768999999999998 0.83231 0.929896 1.0000\n Se Se7 1.0 0.762115 0.237885 0.75 1.0000\n Se Se8 1.0 0.2378850000000002 0.762115 0.25 1.0000\n Se Se9 1.0 0.5606810000000003 0.43931899999999985 0.38795500000000016 1.0000\n Se Se10 1.0 0.5606810000000003 0.43931899999999985 0.112045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Dy4Cu6Se10Yb\n_chemical_formula_sum \"Cs2 Dy4 Cu6 Se10 Yb1\"\n_cell_length_a 7.63432858\n_cell_length_b 7.63432858\n_cell_length_c 17.431245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.53848154999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9392300000000003 0.06076999999999998 0.25 1.0000\n Cs Cs2 1.0 0.06076999999999972 0.9392299999999997 0.75 1.0000\n Dy Dy1 1.0 0.19211400000000003 0.807886 0.408856 1.0000\n Dy Dy2 1.0 0.19211400000000003 0.807886 0.091144 1.0000\n Dy Dy3 1.0 0.807886 0.19211399999999992 0.591144 1.0000\n Dy Dy4 1.0 0.807886 0.19211399999999992 0.9088560000000003 1.0000\n Cu Cu1 1.0 0.5843379999999999 0.4156619999999998 0.530203 1.0000\n Cu Cu2 1.0 0.41566200000000014 0.584338 0.469797 1.0000\n Cu Cu3 1.0 0.3417050000000003 0.658295 0.75 1.0000\n Cu Cu4 1.0 0.658295 0.341705 0.25 1.0000\n Cu Cu5 1.0 0.5843379999999999 0.4156619999999998 0.969797 1.0000\n Cu Cu6 1.0 0.41566200000000014 0.584338 0.030203000000000004 1.0000\n Se Se1 1.0 0.439319 0.560681 0.8879550000000002 1.0000\n Se Se2 1.0 0.8323100000000003 0.16769 0.070104 1.0000\n Se Se3 1.0 0.439319 0.560681 0.612045 1.0000\n Se Se4 1.0 0.16768999999999998 0.83231 0.570104 1.0000\n Se Se5 1.0 0.8323100000000003 0.16769 0.429896 1.0000\n Se Se6 1.0 0.16768999999999998 0.83231 0.929896 1.0000\n Se Se7 1.0 0.762115 0.237885 0.75 1.0000\n Se Se8 1.0 0.2378850000000002 0.762115 0.25 1.0000\n Se Se9 1.0 0.5606810000000003 0.43931899999999985 0.38795500000000016 1.0000\n Se Se10 1.0 0.5606810000000003 0.43931899999999985 0.112045 1.0000\n Yb Yb1 1.0 0.29268439999999996 0.7073155999999999 0.6900119 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17c01dbd-4ce6-4e23-bdf3-02f4292fab44", "mp_id": "mp-772660", "action_prompt": "Insert a Be atom in the line between atoms at indices 22 and 18, and the inserted atom must be 1.17 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Cr4O16\n_chemical_formula_sum \"Nb4 Cr4 O16\"\n_cell_length_a 4.5187362\n_cell_length_b 11.61773218\n_cell_length_c 4.91121829\n_cell_angle_alpha 89.99995699\n_cell_angle_beta 89.998968\n_cell_angle_gamma 89.99993829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9999927899999999 0.17027672 0.25000068 1.0000\n Nb Nb2 1.0 0.9999951299999998 0.82972237 0.7500005 1.0000\n Nb Nb3 1.0 0.49999576 0.67029408 0.24999526999999996 1.0000\n Nb Nb4 1.0 0.49999450999999995 0.32970451 0.74999698 1.0000\n Cr Cr1 1.0 0.99999994 0.56601106 0.74999687 1.0000\n Cr Cr2 1.0 0.49999725 0.06600817 0.75000392 1.0000\n Cr Cr3 1.0 0.9999986699999999 0.43398988000000005 0.24999665999999998 1.0000\n Cr Cr4 1.0 0.49999912999999996 0.9339938900000001 0.2500032 1.0000\n O O1 1.0 0.23004063 0.31009404 0.42136276999999994 1.0000\n O O2 1.0 0.23003916999999996 0.6899062 0.92136224 1.0000\n O O3 1.0 0.26995421 0.18987200000000004 0.92137085 1.0000\n O O4 1.0 0.2699546 0.8101273900000001 0.42137181 1.0000\n O O5 1.0 0.73004905 0.18987152 0.57863246 1.0000\n O O6 1.0 0.7300493799999999 0.8101276800000001 0.07862856 1.0000\n O O7 1.0 0.76996699 0.6899065200000001 0.5786351 1.0000\n O O8 1.0 0.76996315 0.31009338 0.07863742 1.0000\n O O9 1.0 0.26133169 0.05923047 0.41827929 1.0000\n O O10 1.0 0.26133303 0.9407682700000002 0.91827804 1.0000\n O O11 1.0 0.23866647 0.44074811 0.9182406 1.0000\n O O12 1.0 0.23866654 0.55925251 0.41824011000000005 1.0000\n O O13 1.0 0.76133636 0.44074791 0.58175961 1.0000\n O O14 1.0 0.76133933 0.55925301 0.08175858999999999 1.0000\n O O15 1.0 0.73866837 0.05923003000000002 0.08172335 1.0000\n O O16 1.0 0.73866884 0.9407683000000001 0.58172413 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Cr4O16Be\n_chemical_formula_sum \"Nb4 Cr4 O16 Be1\"\n_cell_length_a 4.5187362\n_cell_length_b 11.61773218\n_cell_length_c 4.91121829\n_cell_angle_alpha 89.99995699\n_cell_angle_beta 89.998968\n_cell_angle_gamma 89.99993829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9999927899999999 0.17027672 0.25000068 1.0000\n Nb Nb2 1.0 0.9999951299999998 0.82972237 0.7500005 1.0000\n Nb Nb3 1.0 0.49999576 0.67029408 0.24999526999999996 1.0000\n Nb Nb4 1.0 0.49999450999999995 0.32970451 0.74999698 1.0000\n Cr Cr1 1.0 0.99999994 0.56601106 0.74999687 1.0000\n Cr Cr2 1.0 0.49999725 0.06600817 0.75000392 1.0000\n Cr Cr3 1.0 0.9999986699999999 0.43398988000000005 0.24999665999999998 1.0000\n Cr Cr4 1.0 0.49999912999999996 0.9339938900000001 0.2500032 1.0000\n O O1 1.0 0.23004063 0.31009404 0.42136276999999994 1.0000\n O O2 1.0 0.23003916999999996 0.6899062 0.92136224 1.0000\n O O3 1.0 0.26995421 0.18987200000000004 0.92137085 1.0000\n O O4 1.0 0.2699546 0.8101273900000001 0.42137181 1.0000\n O O5 1.0 0.73004905 0.18987152 0.57863246 1.0000\n O O6 1.0 0.7300493799999999 0.8101276800000001 0.07862856 1.0000\n O O7 1.0 0.76996699 0.6899065200000001 0.5786351 1.0000\n O O8 1.0 0.76996315 0.31009338 0.07863742 1.0000\n O O9 1.0 0.26133169 0.05923047 0.41827929 1.0000\n O O10 1.0 0.26133303 0.9407682700000002 0.91827804 1.0000\n O O11 1.0 0.23866647 0.44074811 0.9182406 1.0000\n O O12 1.0 0.23866654 0.55925251 0.41824011000000005 1.0000\n O O13 1.0 0.76133636 0.44074791 0.58175961 1.0000\n O O14 1.0 0.76133933 0.55925301 0.08175858999999999 1.0000\n O O15 1.0 0.73866837 0.05923003000000002 0.08172335 1.0000\n O O16 1.0 0.73866884 0.9407683000000001 0.58172413 1.0000\n Be Be1 1.0 0.6481680260999999 0.12828480248000002 0.23313297225 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04e5ae62-f2d5-4d5e-be74-8bc983476b42", "mp_id": "mp-1031226", "action_prompt": "Insert a Ba atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.15 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbMg6TiO8\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbMg6TiO8Ba\n_chemical_formula_sum \"Rb1 Mg6 Ti1 O8 Ba1\"\n_cell_length_a 8.65829641\n_cell_length_b 4.61044527\n_cell_length_c 4.61044527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25475619 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74524381 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25475619 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74524381 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.21572604 0.0 0.0 1.0000\n O O2 1.0 0.78427396 0.0 0.0 1.0000\n O O3 1.0 0.2464041 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7535959 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba1 1.0 0.76448567395 0.25349999999999995 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1014e74-b069-4c48-ac88-5c325be7b45a", "mp_id": "mp-1212834", "action_prompt": "Insert a Er atom in the line between atoms at indices 5 and 3, and the inserted atom must be 2.77 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4Ni4Pb4\n_chemical_formula_sum \"Gd4 Ni4 Pb4\"\n_cell_length_a 4.572982\n_cell_length_b 7.27882227\n_cell_length_c 7.7671560600000005\n_cell_angle_alpha 89.95544366999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.51400444 0.20342928 1.0000\n Gd Gd2 1.0 0.75 0.4854708 0.79623123 1.0000\n Gd Gd3 1.0 0.75 0.98564043 0.70357383 1.0000\n Gd Gd4 1.0 0.25 0.01392679 0.29633768 1.0000\n Ni Ni1 1.0 0.25 0.79681209 0.91810973 1.0000\n Ni Ni2 1.0 0.75 0.20471442 0.08163769 1.0000\n Ni Ni3 1.0 0.75 0.70428325 0.41855011 1.0000\n Ni Ni4 1.0 0.25 0.29556332 0.58183151 1.0000\n Pb Pb1 1.0 0.25 0.69080786 0.58839648 1.0000\n Pb Pb2 1.0 0.75 0.30879967 0.41155571 1.0000\n Pb Pb3 1.0 0.75 0.80919555 0.08856954 1.0000\n Pb Pb4 1.0 0.25 0.19077938 0.91177721 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4Ni4Pb4Er\n_chemical_formula_sum \"Gd4 Ni4 Pb4 Er1\"\n_cell_length_a 4.572982\n_cell_length_b 7.27882227\n_cell_length_c 7.7671560600000005\n_cell_angle_alpha 89.95544366999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.25 0.51400444 0.20342928 1.0000\n Gd Gd2 1.0 0.75 0.4854708 0.79623123 1.0000\n Gd Gd3 1.0 0.75 0.98564043 0.70357383 1.0000\n Gd Gd4 1.0 0.25 0.01392679 0.29633768 1.0000\n Ni Ni1 1.0 0.25 0.79681209 0.91810973 1.0000\n Ni Ni2 1.0 0.75 0.20471442 0.08163769 1.0000\n Ni Ni3 1.0 0.75 0.70428325 0.41855011 1.0000\n Ni Ni4 1.0 0.25 0.29556332 0.58183151 1.0000\n Pb Pb1 1.0 0.25 0.69080786 0.58839648 1.0000\n Pb Pb2 1.0 0.75 0.30879967 0.41155571 1.0000\n Pb Pb3 1.0 0.75 0.80919555 0.08856954 1.0000\n Pb Pb4 1.0 0.25 0.19077938 0.91177721 1.0000\n Er Er1 1.0 0.31099999999999994 0.03720288086 0.27014428121999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f09d4fbd-aaeb-4241-aa92-cd94f5279ec8", "mp_id": "mp-1224332", "action_prompt": "Insert a Xe atom in the line between atoms at indices 17 and 13, and the inserted atom must be 7.88 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural InAs4Pd15\n_chemical_formula_sum \"In1 As4 Pd15\"\n_cell_length_a 18.47709191\n_cell_length_b 18.47709191\n_cell_length_c 18.47709221\n_cell_angle_alpha 13.853155029999996\n_cell_angle_beta 13.853155029999996\n_cell_angle_gamma 13.853155169999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.599126 0.599126 0.599126 1.0000\n As As2 1.0 0.19980999999999996 0.19981 0.19981 1.0000\n As As3 1.0 0.8001900000000001 0.80019 0.80019 1.0000\n As As4 1.0 0.40087399999999995 0.400874 0.400874 1.0000\n Pd Pd1 1.0 0.05153000000000001 0.05152999999999999 0.05153 1.0000\n Pd Pd2 1.0 0.4497379999999999 0.4497380000000001 0.449738 1.0000\n Pd Pd3 1.0 0.8492760000000004 0.8492759999999999 0.849276 1.0000\n Pd Pd4 1.0 0.6473540000000005 0.6473539999999999 0.647354 1.0000\n Pd Pd5 1.0 0.250952 0.250952 0.250952 1.0000\n Pd Pd6 1.0 0.352646 0.352646 0.352646 1.0000\n Pd Pd7 1.0 0.749048 0.749048 0.749048 1.0000\n Pd Pd8 1.0 0.15072400000000008 0.15072399999999997 0.150724 1.0000\n Pd Pd9 1.0 0.9484699999999997 0.9484699999999999 0.94847 1.0000\n Pd Pd10 1.0 0.5502619999999997 0.550262 0.550262 1.0000\n Pd Pd11 1.0 0.6984610000000006 0.698461 0.698461 1.0000\n Pd Pd12 1.0 0.10089199999999998 0.100892 0.100892 1.0000\n Pd Pd13 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd14 1.0 0.301539 0.301539 0.301539 1.0000\n Pd Pd15 1.0 0.899108 0.899108 0.899108 1.0000\n", "output": "data_image0\n_chemical_formula_structural InAs4Pd15Xe\n_chemical_formula_sum \"In1 As4 Pd15 Xe1\"\n_cell_length_a 18.47709191\n_cell_length_b 18.47709191\n_cell_length_c 18.47709221\n_cell_angle_alpha 13.853155029999996\n_cell_angle_beta 13.853155029999996\n_cell_angle_gamma 13.853155169999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n As As1 1.0 0.599126 0.599126 0.599126 1.0000\n As As2 1.0 0.19980999999999996 0.19981 0.19981 1.0000\n As As3 1.0 0.8001900000000001 0.80019 0.80019 1.0000\n As As4 1.0 0.40087399999999995 0.400874 0.400874 1.0000\n Pd Pd1 1.0 0.05153000000000001 0.05152999999999999 0.05153 1.0000\n Pd Pd2 1.0 0.4497379999999999 0.4497380000000001 0.449738 1.0000\n Pd Pd3 1.0 0.8492760000000004 0.8492759999999999 0.849276 1.0000\n Pd Pd4 1.0 0.6473540000000005 0.6473539999999999 0.647354 1.0000\n Pd Pd5 1.0 0.250952 0.250952 0.250952 1.0000\n Pd Pd6 1.0 0.352646 0.352646 0.352646 1.0000\n Pd Pd7 1.0 0.749048 0.749048 0.749048 1.0000\n Pd Pd8 1.0 0.15072400000000008 0.15072399999999997 0.150724 1.0000\n Pd Pd9 1.0 0.9484699999999997 0.9484699999999999 0.94847 1.0000\n Pd Pd10 1.0 0.5502619999999997 0.550262 0.550262 1.0000\n Pd Pd11 1.0 0.6984610000000006 0.698461 0.698461 1.0000\n Pd Pd12 1.0 0.10089199999999998 0.100892 0.100892 1.0000\n Pd Pd13 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd14 1.0 0.301539 0.301539 0.301539 1.0000\n Pd Pd15 1.0 0.899108 0.899108 0.899108 1.0000\n Xe Xe1 1.0 0.6435103999999998 0.6435103999999999 0.6435103999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "510b8c14-4cfe-4d22-97e3-68154c42e4bc", "mp_id": "mp-1026902", "action_prompt": "Insert a Ne atom in the line between atoms at indices 14 and 5, and the inserted atom must be 5.25 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CuB\n_chemical_formula_sum \"Mg14 Cu1 B1\"\n_cell_length_a 6.21930327\n_cell_length_b 6.273270720000001\n_cell_length_c 9.98555831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.28746915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17544065 0.33771983 0.625 1.0000\n Mg Mg2 1.0 0.17351107999999996 0.8367550399999999 0.625 1.0000\n Mg Mg3 1.0 0.7551167799999998 0.38312946 0.125 1.0000\n Mg Mg4 1.0 0.6612562 0.33241059999999995 0.625 1.0000\n Mg Mg5 1.0 0.7551167799999998 0.8719863199999999 0.125 1.0000\n Mg Mg6 1.0 0.6612562 0.8288445999999999 0.625 1.0000\n Mg Mg7 1.0 0.3103109399999999 0.14458302 0.31782654000000005 1.0000\n Mg Mg8 1.0 0.3103109399999999 0.14458302 0.93217346 1.0000\n Mg Mg9 1.0 0.3103109399999998 0.66572893 0.31782654000000005 1.0000\n Mg Mg10 1.0 0.3103109399999998 0.66572893 0.93217346 1.0000\n Mg Mg11 1.0 0.8290861499999999 0.16454357999999997 0.377197 1.0000\n Mg Mg12 1.0 0.8290861499999999 0.16454357999999997 0.872803 1.0000\n Mg Mg13 1.0 0.82632569 0.66316334 0.37360351 1.0000\n Mg Mg14 1.0 0.82632569 0.66316334 0.87639649 1.0000\n Cu Cu1 1.0 0.14620489 0.32310194 0.125 1.0000\n B B1 1.0 0.12002996999999997 0.81001449 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CuBNe\n_chemical_formula_sum \"Mg14 Cu1 B1 Ne1\"\n_cell_length_a 6.21930327\n_cell_length_b 6.273270720000001\n_cell_length_c 9.98555831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.28746915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17544065 0.33771983 0.625 1.0000\n Mg Mg2 1.0 0.17351107999999996 0.8367550399999999 0.625 1.0000\n Mg Mg3 1.0 0.7551167799999998 0.38312946 0.125 1.0000\n Mg Mg4 1.0 0.6612562 0.33241059999999995 0.625 1.0000\n Mg Mg5 1.0 0.7551167799999998 0.8719863199999999 0.125 1.0000\n Mg Mg6 1.0 0.6612562 0.8288445999999999 0.625 1.0000\n Mg Mg7 1.0 0.3103109399999999 0.14458302 0.31782654000000005 1.0000\n Mg Mg8 1.0 0.3103109399999999 0.14458302 0.93217346 1.0000\n Mg Mg9 1.0 0.3103109399999998 0.66572893 0.31782654000000005 1.0000\n Mg Mg10 1.0 0.3103109399999998 0.66572893 0.93217346 1.0000\n Mg Mg11 1.0 0.8290861499999999 0.16454357999999997 0.377197 1.0000\n Mg Mg12 1.0 0.8290861499999999 0.16454357999999997 0.872803 1.0000\n Mg Mg13 1.0 0.82632569 0.66316334 0.37360351 1.0000\n Mg Mg14 1.0 0.82632569 0.66316334 0.87639649 1.0000\n Cu Cu1 1.0 0.14620489 0.32310194 0.125 1.0000\n B B1 1.0 0.12002996999999997 0.81001449 0.125 1.0000\n Ne Ne1 1.0 0.6030554019700001 0.7716956794200001 0.5685000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a7fbbbb-8fe3-4434-903a-f43829400284", "mp_id": "mp-1228475", "action_prompt": "Insert a Ce atom in the line between atoms at indices 36 and 11, and the inserted atom must be 1.60 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Mn2Co8O28Ce\n_chemical_formula_sum \"Ba10 Mn2 Co8 O28 Ce1\"\n_cell_length_a 5.789929\n_cell_length_b 10.016607\n_cell_length_c 12.0896831\n_cell_angle_alpha 89.94737559\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.748647 0.998813 1.0000\n Ba Ba2 1.0 0.25 0.25135300000000005 0.001187 1.0000\n Ba Ba3 1.0 0.75 0.081793 0.577696 1.0000\n Ba Ba4 1.0 0.25 0.584821 0.578494 1.0000\n Ba Ba5 1.0 0.25 0.918207 0.42230399999999996 1.0000\n Ba Ba6 1.0 0.75 0.415179 0.421506 1.0000\n Ba Ba7 1.0 0.75 0.086662 0.23040799999999997 1.0000\n Ba Ba8 1.0 0.25 0.579871 0.22872099999999998 1.0000\n Ba Ba9 1.0 0.25 0.913338 0.769592 1.0000\n Ba Ba10 1.0 0.75 0.42012900000000003 0.771279 1.0000\n Mn Mn1 1.0 0.25 0.25021 0.70603 1.0000\n Mn Mn2 1.0 0.75 0.7497900000000001 0.29397 1.0000\n Co Co1 1.0 0.75 0.085034 0.861708 1.0000\n Co Co2 1.0 0.25 0.581986 0.863376 1.0000\n Co Co3 1.0 0.25 0.9149660000000001 0.138292 1.0000\n Co Co4 1.0 0.75 0.418014 0.136624 1.0000\n Co Co5 1.0 0.75 0.749035 0.702514 1.0000\n Co Co6 1.0 0.25 0.25096500000000005 0.297486 1.0000\n Co Co7 1.0 0.75 0.7501800000000001 0.501329 1.0000\n Co Co8 1.0 0.25 0.24982 0.498671 1.0000\n O O1 1.0 0.005667 0.16911600000000004 0.804388 1.0000\n O O2 1.0 0.50419 0.66762 0.80752 1.0000\n O O3 1.0 0.4943330000000001 0.16911600000000004 0.804388 1.0000\n O O4 1.0 0.99581 0.66762 0.80752 1.0000\n O O5 1.0 0.75 0.9173790000000001 0.8081829999999999 1.0000\n O O6 1.0 0.25 0.411738 0.804068 1.0000\n O O7 1.0 0.994333 0.8308840000000002 0.19561199999999998 1.0000\n O O8 1.0 0.49581000000000003 0.33238 0.19247999999999998 1.0000\n O O9 1.0 0.505667 0.8308840000000002 0.19561199999999998 1.0000\n O O10 1.0 0.00419 0.33238 0.19247999999999998 1.0000\n O O11 1.0 0.25 0.08262100000000003 0.19181699999999996 1.0000\n O O12 1.0 0.75 0.588262 0.195932 1.0000\n O O13 1.0 0.75 0.08518700000000003 0.005419 1.0000\n O O14 1.0 0.25 0.5814810000000001 0.007417999999999999 1.0000\n O O15 1.0 0.25 0.914813 0.9945809999999999 1.0000\n O O16 1.0 0.75 0.418519 0.992582 1.0000\n O O17 1.0 0.025271 0.17537700000000006 0.400183 1.0000\n O O18 1.0 0.529546 0.6763870000000001 0.395357 1.0000\n O O19 1.0 0.47472900000000007 0.17537700000000006 0.400183 1.0000\n O O20 1.0 0.970454 0.6763870000000001 0.395357 1.0000\n O O21 1.0 0.75 0.8964990000000002 0.395157 1.0000\n O O22 1.0 0.25 0.40207100000000007 0.40187699999999993 1.0000\n O O23 1.0 0.9747290000000002 0.824623 0.599817 1.0000\n O O24 1.0 0.470454 0.323613 0.604643 1.0000\n O O25 1.0 0.525271 0.824623 0.599817 1.0000\n O O26 1.0 0.029546000000000006 0.323613 0.604643 1.0000\n O O27 1.0 0.25 0.103501 0.604843 1.0000\n O O28 1.0 0.75 0.597929 0.598123 1.0000\n Ce Ce1 1.0 0.18543610900000002 0.30232227300000003 0.376709927 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e44d8099-e698-4a9d-ba7f-3111a2c8092a", "mp_id": "mp-1195795", "action_prompt": "Insert a Mo atom in the line between atoms at indices 26 and 6, and the inserted atom must be 3.36 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Y11S22\n_chemical_formula_sum \"La4 Y11 S22\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Y11S22Mo\n_chemical_formula_sum \"La4 Y11 S22 Mo1\"\n_cell_length_a 19.85295513\n_cell_length_b 19.85295513\n_cell_length_c 11.44709179\n_cell_angle_alpha 88.44478713\n_cell_angle_beta 88.44478713\n_cell_angle_gamma 11.543549940000046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.10422399999999998 0.104224 0.9884510000000002 1.0000\n La La2 1.0 0.8957760000000001 0.895776 0.011549000000000002 1.0000\n La La3 1.0 0.3671829999999998 0.36718300000000015 0.653077 1.0000\n La La4 1.0 0.6328169999999999 0.632817 0.346923 1.0000\n Y Y1 1.0 0.7978659999999997 0.7978660000000001 0.9419770000000001 1.0000\n Y Y2 1.0 0.20213399999999987 0.2021340000000001 0.058023000000000005 1.0000\n Y Y3 1.0 0.4620539999999998 0.4620540000000002 0.7288440000000002 1.0000\n Y Y4 1.0 0.5379459999999999 0.537946 0.27115600000000006 1.0000\n Y Y5 1.0 0.657721 0.657721 0.698762 1.0000\n Y Y6 1.0 0.34227899999999983 0.34227900000000017 0.301238 1.0000\n Y Y7 1.0 0.263887 0.263887 0.648132 1.0000\n Y Y8 1.0 0.736113 0.736113 0.35186800000000007 1.0000\n Y Y9 1.0 0.069588 0.069588 0.639489 1.0000\n Y Y10 1.0 0.930412 0.930412 0.360511 1.0000\n Y Y11 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.08748099999999996 0.08748100000000004 0.24835000000000002 1.0000\n S S2 1.0 0.9125189999999997 0.9125190000000003 0.7516500000000002 1.0000\n S S3 1.0 0.18882999999999991 0.18883000000000008 0.308265 1.0000\n S S4 1.0 0.8111699999999997 0.81117 0.691735 1.0000\n S S5 1.0 0.279855 0.279855 0.40993 1.0000\n S S6 1.0 0.7201449999999995 0.7201450000000004 0.59007 1.0000\n S S7 1.0 0.44537199999999993 0.445372 0.504857 1.0000\n S S8 1.0 0.554628 0.554628 0.49514300000000006 1.0000\n S S9 1.0 0.134825 0.134825 0.546399 1.0000\n S S10 1.0 0.8651749999999998 0.865175 0.453601 1.0000\n S S11 1.0 0.5928649999999994 0.5928650000000003 0.787906 1.0000\n S S12 1.0 0.40713499999999997 0.407135 0.212094 1.0000\n S S13 1.0 0.4530929999999999 0.4530930000000002 0.9688630000000001 1.0000\n S S14 1.0 0.5469069999999997 0.5469070000000004 0.031137 1.0000\n S S15 1.0 0.35064499999999976 0.350645 0.908661 1.0000\n S S16 1.0 0.649355 0.649355 0.09133900000000003 1.0000\n S S17 1.0 0.168298 0.168298 0.84869 1.0000\n S S18 1.0 0.8317019999999996 0.8317020000000004 0.15131 1.0000\n S S19 1.0 0.007773000000000001 0.007773 0.760985 1.0000\n S S20 1.0 0.9922269999999999 0.992227 0.23901500000000006 1.0000\n S S21 1.0 0.25532199999999977 0.25532200000000016 0.881198 1.0000\n S S22 1.0 0.7446779999999996 0.7446780000000003 0.11880200000000002 1.0000\n Mo Mo1 1.0 0.4361322320000001 0.4361322320000001 0.4849380000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b749c572-eeb3-4df6-9f22-4e87718c3ab5", "mp_id": "mp-2219699", "action_prompt": "Insert a Sr atom in the line between atoms at indices 4 and 8, and the inserted atom must be 0.73 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgRe2O8\n_chemical_formula_sum \"K2 Mg1 Re2 O8\"\n_cell_length_a 5.54549561\n_cell_length_b 6.37898571\n_cell_length_c 7.9827836\n_cell_angle_alpha 113.78128377\n_cell_angle_beta 110.25819822000001\n_cell_angle_gamma 90.07065235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36925100000000005 0.117849 0.737596 1.0000\n K K2 1.0 0.6099710000000002 0.8599500000000002 0.218861 1.0000\n Mg Mg1 1.0 0.6736130000000001 0.42381900000000006 0.346099 1.0000\n Re Re1 1.0 0.11855300000000002 0.368096 0.235829 1.0000\n Re Re2 1.0 0.885898 0.636689 0.7731359999999999 1.0000\n O O1 1.0 0.177612 0.8384850000000004 0.909444 1.0000\n O O2 1.0 0.9964060000000001 0.6275530000000002 0.357089 1.0000\n O O3 1.0 0.3611080000000001 0.230541 0.356584 1.0000\n O O4 1.0 0.7297130000000001 0.569564 0.907838 1.0000\n O O5 1.0 0.33222900000000005 0.4619610000000001 0.140232 1.0000\n O O6 1.0 0.665193 0.726207 0.593963 1.0000\n O O7 1.0 0.9275350000000001 0.36776 0.592117 1.0000\n O O8 1.0 0.809168 0.177776 0.139545 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgRe2O8Sr\n_chemical_formula_sum \"K2 Mg1 Re2 O8 Sr1\"\n_cell_length_a 5.54549561\n_cell_length_b 6.37898571\n_cell_length_c 7.9827836\n_cell_angle_alpha 113.78128377\n_cell_angle_beta 110.25819822000001\n_cell_angle_gamma 90.07065235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36925100000000005 0.117849 0.737596 1.0000\n K K2 1.0 0.6099710000000002 0.8599500000000002 0.218861 1.0000\n Mg Mg1 1.0 0.6736130000000001 0.42381900000000006 0.346099 1.0000\n Re Re1 1.0 0.11855300000000002 0.368096 0.235829 1.0000\n Re Re2 1.0 0.885898 0.636689 0.7731359999999999 1.0000\n O O1 1.0 0.177612 0.8384850000000004 0.909444 1.0000\n O O2 1.0 0.9964060000000001 0.6275530000000002 0.357089 1.0000\n O O3 1.0 0.3611080000000001 0.230541 0.356584 1.0000\n O O4 1.0 0.7297130000000001 0.569564 0.907838 1.0000\n O O5 1.0 0.33222900000000005 0.4619610000000001 0.140232 1.0000\n O O6 1.0 0.665193 0.726207 0.593963 1.0000\n O O7 1.0 0.9275350000000001 0.36776 0.592117 1.0000\n O O8 1.0 0.809168 0.177776 0.139545 1.0000\n Sr Sr1 1.0 0.82154978 0.6090335 0.828633224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdce98fa-db72-43e1-ba8a-485a603f9e02", "mp_id": "mp-667336", "action_prompt": "Insert a Lr atom in the line between atoms at indices 69 and 18, and the inserted atom must be 4.91 angstrom from atom at 69 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs16Zr12Te64\n_chemical_formula_sum \"Cs16 Zr12 Te64\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs16Zr12Te64Lr\n_chemical_formula_sum \"Cs16 Zr12 Te64 Lr1\"\n_cell_length_a 19.784849\n_cell_length_b 12.217208\n_cell_length_c 17.97604476\n_cell_angle_alpha 60.070154949999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.845822 0.8332260000000001 0.085954 1.0000\n Cs Cs2 1.0 0.345822 0.16677400000000003 0.414046 1.0000\n Cs Cs3 1.0 0.14078 0.30760999999999994 0.556853 1.0000\n Cs Cs4 1.0 0.14006 0.745757 0.604533 1.0000\n Cs Cs5 1.0 0.626837 0.26642599999999983 0.6541100000000002 1.0000\n Cs Cs6 1.0 0.6407799999999999 0.69239 0.943147 1.0000\n Cs Cs7 1.0 0.126837 0.7335740000000001 0.84589 1.0000\n Cs Cs8 1.0 0.85994 0.25424299999999983 0.3954670000000002 1.0000\n Cs Cs9 1.0 0.373163 0.7335740000000001 0.34589 1.0000\n Cs Cs10 1.0 0.654178 0.8332260000000001 0.585954 1.0000\n Cs Cs11 1.0 0.3592199999999999 0.30761 0.056853 1.0000\n Cs Cs12 1.0 0.8592199999999999 0.69239 0.443147 1.0000\n Cs Cs13 1.0 0.6400599999999999 0.25424300000000016 0.895467 1.0000\n Cs Cs14 1.0 0.873163 0.266426 0.15411 1.0000\n Cs Cs15 1.0 0.154178 0.1667740000000001 0.914046 1.0000\n Cs Cs16 1.0 0.35994 0.745757 0.104533 1.0000\n Zr Zr1 1.0 0.11607799999999999 0.8990690000000002 0.251467 1.0000\n Zr Zr2 1.0 0.3839219999999999 0.8990690000000001 0.751467 1.0000\n Zr Zr3 1.0 0.11459499999999999 0.239912 0.230708 1.0000\n Zr Zr4 1.0 0.382891 0.5847920000000002 0.708022 1.0000\n Zr Zr5 1.0 0.385405 0.23991200000000004 0.730708 1.0000\n Zr Zr6 1.0 0.885405 0.760088 0.769292 1.0000\n Zr Zr7 1.0 0.11710899999999998 0.584792 0.208022 1.0000\n Zr Zr8 1.0 0.883922 0.10093100000000002 0.748533 1.0000\n Zr Zr9 1.0 0.617109 0.41520799999999997 0.291978 1.0000\n Zr Zr10 1.0 0.616078 0.10093099999999999 0.248533 1.0000\n Zr Zr11 1.0 0.614595 0.760088 0.269292 1.0000\n Zr Zr12 1.0 0.882891 0.41520799999999985 0.7919780000000003 1.0000\n Te Te1 1.0 0.052519 0.32433599999999996 0.342514 1.0000\n Te Te2 1.0 0.229107 0.425246 0.198206 1.0000\n Te Te3 1.0 0.32371099999999997 0.7819520000000001 0.54278 1.0000\n Te Te4 1.0 0.958279 0.00029999999999999363 0.649872 1.0000\n Te Te5 1.0 0.547369 0.516943 0.39195500000000005 1.0000\n Te Te6 1.0 0.823711 0.21804799999999994 0.95722 1.0000\n Te Te7 1.0 0.46706699999999995 0.4555910000000001 0.270139 1.0000\n Te Te8 1.0 0.238597 0.9727540000000001 0.146417 1.0000\n Te Te9 1.0 0.23641599999999996 0.5115619999999999 0.317279 1.0000\n Te Te10 1.0 0.7708929999999999 0.5747540000000001 0.801794 1.0000\n Te Te11 1.0 0.772758 0.94746 0.7317740000000001 1.0000\n Te Te12 1.0 0.43225299999999994 0.851684 0.610509 1.0000\n Te Te13 1.0 0.652532 0.6244539999999998 0.45454 1.0000\n Te Te14 1.0 0.967067 0.544409 0.229861 1.0000\n Te Te15 1.0 0.729107 0.574754 0.301794 1.0000\n Te Te16 1.0 0.736416 0.488438 0.182721 1.0000\n Te Te17 1.0 0.034086 0.05944800000000006 0.775503 1.0000\n Te Te18 1.0 0.9474809999999999 0.675664 0.657486 1.0000\n Te Te19 1.0 0.152532 0.375546 0.04546 1.0000\n Te Te20 1.0 0.965914 0.940552 0.224497 1.0000\n Te Te21 1.0 0.319676 0.6979740000000002 0.912301 1.0000\n Te Te22 1.0 0.932253 0.14831599999999975 0.8894910000000004 1.0000\n Te Te23 1.0 0.847468 0.6244539999999998 0.95454 1.0000\n Te Te24 1.0 0.272758 0.05253999999999997 0.768226 1.0000\n Te Te25 1.0 0.180324 0.697974 0.41230100000000014 1.0000\n Te Te26 1.0 0.067747 0.851684 0.110509 1.0000\n Te Te27 1.0 0.532933 0.5444089999999999 0.729861 1.0000\n Te Te28 1.0 0.176289 0.781952 0.04278 1.0000\n Te Te29 1.0 0.933318 0.36733000000000005 0.651021 1.0000\n Te Te30 1.0 0.054254 0.161049 0.114856 1.0000\n Te Te31 1.0 0.763584 0.488438 0.682721 1.0000\n Te Te32 1.0 0.465914 0.059447999999999994 0.275503 1.0000\n Te Te33 1.0 0.261403 0.9727540000000002 0.646417 1.0000\n Te Te34 1.0 0.541721 0.0002999999999999754 0.14987200000000003 1.0000\n Te Te35 1.0 0.047369 0.483057 0.108045 1.0000\n Te Te36 1.0 0.7614029999999999 0.027245999999999937 0.853583 1.0000\n Te Te37 1.0 0.032933 0.45559100000000013 0.770139 1.0000\n Te Te38 1.0 0.646218 0.899078 0.08139 1.0000\n Te Te39 1.0 0.567747 0.14831599999999998 0.389491 1.0000\n Te Te40 1.0 0.738597 0.02724600000000001 0.353583 1.0000\n Te Te41 1.0 0.347468 0.375546 0.54546 1.0000\n Te Te42 1.0 0.45827899999999994 0.9997000000000003 0.850128 1.0000\n Te Te43 1.0 0.146218 0.10092200000000001 0.41861 1.0000\n Te Te44 1.0 0.44748099999999996 0.32433599999999985 0.8425140000000002 1.0000\n Te Te45 1.0 0.353782 0.10092199999999979 0.9186100000000004 1.0000\n Te Te46 1.0 0.445746 0.16104900000000005 0.614856 1.0000\n Te Te47 1.0 0.45263099999999995 0.483057 0.608045 1.0000\n Te Te48 1.0 0.433318 0.6326700000000001 0.848979 1.0000\n Te Te49 1.0 0.9457459999999999 0.838951 0.885144 1.0000\n Te Te50 1.0 0.041721 0.9997000000000001 0.350128 1.0000\n Te Te51 1.0 0.227242 0.05254 0.268226 1.0000\n Te Te52 1.0 0.727242 0.94746 0.231774 1.0000\n Te Te53 1.0 0.066682 0.63267 0.348979 1.0000\n Te Te54 1.0 0.27089299999999994 0.425246 0.698206 1.0000\n Te Te55 1.0 0.5666819999999999 0.36733000000000005 0.151021 1.0000\n Te Te56 1.0 0.6762889999999999 0.21804800000000002 0.45722 1.0000\n Te Te57 1.0 0.263584 0.511562 0.817279 1.0000\n Te Te58 1.0 0.9526309999999999 0.516943 0.891955 1.0000\n Te Te59 1.0 0.552519 0.675664 0.157486 1.0000\n Te Te60 1.0 0.853782 0.899078 0.58139 1.0000\n Te Te61 1.0 0.819676 0.302026 0.587699 1.0000\n Te Te62 1.0 0.6803239999999999 0.302026 0.087699 1.0000\n Te Te63 1.0 0.534086 0.9405519999999999 0.724497 1.0000\n Te Te64 1.0 0.554254 0.838951 0.385144 1.0000\n Lr Lr1 1.0 0.3692648439999999 0.8029149080000001 0.68969822 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5da07308-4afc-435c-b0b8-34b081aa5def", "mp_id": "mp-1209541", "action_prompt": "Insert a Gd atom in the line between atoms at indices 10 and 9, and the inserted atom must be 5.21 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Se3N3O12\n_chemical_formula_sum \"Se3 N3 O12\"\n_cell_length_a 9.26032011\n_cell_length_b 9.26032011\n_cell_length_c 5.68882602\n_cell_angle_alpha 82.87290882000002\n_cell_angle_beta 82.87290882000002\n_cell_angle_gamma 53.16993631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1.0 0.5851309999999998 0.7466020000000003 0.345491 1.0000\n Se Se2 1.0 0.25339799999999985 0.41486900000000015 0.654509 1.0000\n Se Se3 1.0 0.9936450000000001 0.006355000000000002 0.0 1.0000\n N N1 1.0 0.8161560000000001 0.951899 0.7262259999999999 1.0000\n N N2 1.0 0.048101 0.183844 0.273774 1.0000\n N N3 1.0 0.4996110000000001 0.5003890000000001 0.0 1.0000\n O O1 1.0 0.5421620000000003 0.425127 0.817147 1.0000\n O O2 1.0 0.5748729999999999 0.4578380000000002 0.18285299999999996 1.0000\n O O3 1.0 0.16906500000000005 0.18738200000000008 0.260466 1.0000\n O O4 1.0 0.812618 0.8309350000000003 0.7395340000000001 1.0000\n O O5 1.0 0.12650599999999984 0.5608160000000003 0.44394700000000004 1.0000\n O O6 1.0 0.4391839999999999 0.873494 0.556053 1.0000\n O O7 1.0 0.5401559999999999 0.8541880000000003 0.082556 1.0000\n O O8 1.0 0.14581199999999986 0.45984400000000014 0.9174440000000001 1.0000\n O O9 1.0 0.794786 0.03627700000000004 0.072171 1.0000\n O O10 1.0 0.963723 0.2052140000000001 0.9278290000000001 1.0000\n O O11 1.0 0.12781599999999993 0.9201420000000003 0.229569 1.0000\n O O12 1.0 0.07985799999999968 0.8721840000000003 0.770431 1.0000\n", "output": "data_image0\n_chemical_formula_structural Se3N3O12Gd\n_chemical_formula_sum \"Se3 N3 O12 Gd1\"\n_cell_length_a 9.26032011\n_cell_length_b 9.26032011\n_cell_length_c 5.68882602\n_cell_angle_alpha 82.87290882000002\n_cell_angle_beta 82.87290882000002\n_cell_angle_gamma 53.16993631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1.0 0.5851309999999998 0.7466020000000003 0.345491 1.0000\n Se Se2 1.0 0.25339799999999985 0.41486900000000015 0.654509 1.0000\n Se Se3 1.0 0.9936450000000001 0.006355000000000002 0.0 1.0000\n N N1 1.0 0.8161560000000001 0.951899 0.7262259999999999 1.0000\n N N2 1.0 0.048101 0.183844 0.273774 1.0000\n N N3 1.0 0.4996110000000001 0.5003890000000001 0.0 1.0000\n O O1 1.0 0.5421620000000003 0.425127 0.817147 1.0000\n O O2 1.0 0.5748729999999999 0.4578380000000002 0.18285299999999996 1.0000\n O O3 1.0 0.16906500000000005 0.18738200000000008 0.260466 1.0000\n O O4 1.0 0.812618 0.8309350000000003 0.7395340000000001 1.0000\n O O5 1.0 0.12650599999999984 0.5608160000000003 0.44394700000000004 1.0000\n O O6 1.0 0.4391839999999999 0.873494 0.556053 1.0000\n O O7 1.0 0.5401559999999999 0.8541880000000003 0.082556 1.0000\n O O8 1.0 0.14581199999999986 0.45984400000000014 0.9174440000000001 1.0000\n O O9 1.0 0.794786 0.03627700000000004 0.072171 1.0000\n O O10 1.0 0.963723 0.2052140000000001 0.9278290000000001 1.0000\n O O11 1.0 0.12781599999999993 0.9201420000000003 0.229569 1.0000\n O O12 1.0 0.07985799999999968 0.8721840000000003 0.770431 1.0000\n Gd Gd1 1.0 0.5470926559999997 0.7263989470000003 0.6251418310000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "125d13b7-eb18-4660-bde0-51b941d87c68", "mp_id": "mp-1217947", "action_prompt": "Insert a Sb atom in the line between atoms at indices 33 and 37, and the inserted atom must be 3.03 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24Sb\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 Sb1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n Sb Sb1 1.0 0.443707941 0.7455837080000001 0.5163223750000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8093cc1d-29ce-4d18-8563-31fb938ea7ae", "mp_id": "mp-675510", "action_prompt": "Insert a Cm atom in the line between atoms at indices 2 and 7, and the inserted atom must be 12.02 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural As8Pd10Pb2\n_chemical_formula_sum \"As8 Pd10 Pb2\"\n_cell_length_a 19.72310211\n_cell_length_b 6.816069789999999\n_cell_length_c 6.88341192\n_cell_angle_alpha 60.10400328000001\n_cell_angle_beta 55.62289422\n_cell_angle_gamma 29.595271559999976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.06004399999999998 0.311295 0.7212410000000001 1.0000\n As As2 1.0 0.140123 0.683888 0.28006300000000006 1.0000\n As As3 1.0 0.24258799999999972 0.350277 0.780175 1.0000\n As As4 1.0 0.452827 0.35333899999999996 0.73236 1.0000\n As As5 1.0 0.561377 0.663764 0.213538 1.0000\n As As6 1.0 0.6425970000000001 0.33149799999999996 0.7778080000000002 1.0000\n As As7 1.0 0.740434 0.658882 0.28360300000000005 1.0000\n As As8 1.0 0.950779 0.6538589999999997 0.23174 1.0000\n Pd Pd1 1.0 0.998579 0.034442 0.015425 1.0000\n Pd Pd2 1.0 0.102681 0.990199 0.50158 1.0000\n Pd Pd3 1.0 0.195656 0.988898 0.9874200000000001 1.0000\n Pd Pd4 1.0 0.382066 0.10360599999999999 0.9962250000000002 1.0000\n Pd Pd5 1.0 0.3217679999999999 0.009592999999999997 0.500618 1.0000\n Pd Pd6 1.0 0.600062 0.998434 0.008509000000000001 1.0000\n Pd Pd7 1.0 0.499066 0.9530949999999999 0.514089 1.0000\n Pd Pd8 1.0 0.8218679999999999 0.880545 0.9962300000000001 1.0000\n Pd Pd9 1.0 0.692761 0.05977299999999999 0.4884630000000001 1.0000\n Pd Pd10 1.0 0.8844639999999999 0.984072 0.5036630000000001 1.0000\n Pb Pb1 1.0 0.34846 0.6901929999999998 0.252767 1.0000\n Pb Pb2 1.0 0.8495569999999999 0.310748 0.7531320000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural As8Pd10Pb2Cm\n_chemical_formula_sum \"As8 Pd10 Pb2 Cm1\"\n_cell_length_a 19.72310211\n_cell_length_b 6.816069789999999\n_cell_length_c 6.88341192\n_cell_angle_alpha 60.10400328000001\n_cell_angle_beta 55.62289422\n_cell_angle_gamma 29.595271559999976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.06004399999999998 0.311295 0.7212410000000001 1.0000\n As As2 1.0 0.140123 0.683888 0.28006300000000006 1.0000\n As As3 1.0 0.24258799999999972 0.350277 0.780175 1.0000\n As As4 1.0 0.452827 0.35333899999999996 0.73236 1.0000\n As As5 1.0 0.561377 0.663764 0.213538 1.0000\n As As6 1.0 0.6425970000000001 0.33149799999999996 0.7778080000000002 1.0000\n As As7 1.0 0.740434 0.658882 0.28360300000000005 1.0000\n As As8 1.0 0.950779 0.6538589999999997 0.23174 1.0000\n Pd Pd1 1.0 0.998579 0.034442 0.015425 1.0000\n Pd Pd2 1.0 0.102681 0.990199 0.50158 1.0000\n Pd Pd3 1.0 0.195656 0.988898 0.9874200000000001 1.0000\n Pd Pd4 1.0 0.382066 0.10360599999999999 0.9962250000000002 1.0000\n Pd Pd5 1.0 0.3217679999999999 0.009592999999999997 0.500618 1.0000\n Pd Pd6 1.0 0.600062 0.998434 0.008509000000000001 1.0000\n Pd Pd7 1.0 0.499066 0.9530949999999999 0.514089 1.0000\n Pd Pd8 1.0 0.8218679999999999 0.880545 0.9962300000000001 1.0000\n Pd Pd9 1.0 0.692761 0.05977299999999999 0.4884630000000001 1.0000\n Pd Pd10 1.0 0.8844639999999999 0.984072 0.5036630000000001 1.0000\n Pb Pb1 1.0 0.34846 0.6901929999999998 0.252767 1.0000\n Pb Pb2 1.0 0.8495569999999999 0.310748 0.7531320000000002 1.0000\n Cm Cm1 1.0 0.8495076869999999 0.6104467739999998 0.3101662049999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc538b13-52f4-43da-b3c6-9e8512167ae3", "mp_id": "mp-1035887", "action_prompt": "Insert a W atom in the line between atoms at indices 25 and 22, and the inserted atom must be 4.97 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14WO16\n_chemical_formula_sum \"K1 Mg14 W1 O16\"\n_cell_length_a 4.394113\n_cell_length_b 8.642247\n_cell_length_c 8.787907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.23874799999999996 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.761252 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.24783800000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.752162 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.25236 0.0 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.256927 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.74764 0.0 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.743073 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.0 0.255302 0.24372499999999997 1.0000\n Mg Mg12 1.0 0.0 0.255302 0.756275 1.0000\n Mg Mg13 1.0 0.0 0.744698 0.24372499999999997 1.0000\n Mg Mg14 1.0 0.0 0.744698 0.756275 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.275909 0.0 1.0000\n O O2 1.0 0.0 0.254364 0.4999999999999999 1.0000\n O O3 1.0 0.0 0.7240909999999999 0.0 1.0000\n O O4 1.0 0.0 0.745636 0.4999999999999999 1.0000\n O O5 1.0 0.4999999999999999 0.24937500000000004 0.252154 1.0000\n O O6 1.0 0.4999999999999999 0.24937500000000004 0.747846 1.0000\n O O7 1.0 0.4999999999999999 0.750625 0.252154 1.0000\n O O8 1.0 0.4999999999999999 0.750625 0.747846 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.0 0.263876 1.0000\n O O14 1.0 0.0 0.0 0.736124 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.257805 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.7421949999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14WO16W\n_chemical_formula_sum \"K1 Mg14 W2 O16\"\n_cell_length_a 4.394113\n_cell_length_b 8.642247\n_cell_length_c 8.787907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.23874799999999996 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.761252 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.24783800000000003 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.752162 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.25236 0.0 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.256927 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.4999999999999999 0.74764 0.0 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.743073 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.0 0.255302 0.24372499999999997 1.0000\n Mg Mg12 1.0 0.0 0.255302 0.756275 1.0000\n Mg Mg13 1.0 0.0 0.744698 0.24372499999999997 1.0000\n Mg Mg14 1.0 0.0 0.744698 0.756275 1.0000\n W W1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.275909 0.0 1.0000\n O O2 1.0 0.0 0.254364 0.4999999999999999 1.0000\n O O3 1.0 0.0 0.7240909999999999 0.0 1.0000\n O O4 1.0 0.0 0.745636 0.4999999999999999 1.0000\n O O5 1.0 0.4999999999999999 0.24937500000000004 0.252154 1.0000\n O O6 1.0 0.4999999999999999 0.24937500000000004 0.747846 1.0000\n O O7 1.0 0.4999999999999999 0.750625 0.252154 1.0000\n O O8 1.0 0.4999999999999999 0.750625 0.747846 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.0 0.263876 1.0000\n O O14 1.0 0.0 0.0 0.736124 1.0000\n O O15 1.0 0.0 0.4999999999999999 0.257805 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.7421949999999999 1.0000\n W W2 1.0 0.4999999999999999 0.5449537499999999 0.32006380399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66b49bd4-3094-4fa6-9b32-0ad71791fb7b", "mp_id": "mp-510", "action_prompt": "Insert a Zr atom in the line between atoms at indices 24 and 26, and the inserted atom must be 4.19 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta16O32\n_chemical_formula_sum \"Ta16 O32\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta16O32Zr\n_chemical_formula_sum \"Ta16 O32 Zr1\"\n_cell_length_a 10.22760131\n_cell_length_b 10.22760131\n_cell_length_c 10.22760131\n_cell_angle_alpha 94.97482101\n_cell_angle_beta 94.97482101\n_cell_angle_gamma 145.74738884999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.783402 0.275852 0.757183 1.0000\n Ta Ta2 1.0 0.5258519999999999 0.26866900000000005 0.99245 1.0000\n Ta Ta3 1.0 0.27621900000000005 0.533402 0.00755 1.0000\n Ta Ta4 1.0 0.518669 0.026219000000000003 0.24281700000000003 1.0000\n Ta Ta5 1.0 0.46659799999999996 0.4741480000000001 0.742817 1.0000\n Ta Ta6 1.0 0.724148 0.481331 0.50755 1.0000\n Ta Ta7 1.0 0.973781 0.21659800000000004 0.49245 1.0000\n Ta Ta8 1.0 0.7313309999999997 0.7237810000000001 0.257183 1.0000\n Ta Ta9 1.0 0.2144860000000001 0.7264200000000001 0.741161 1.0000\n Ta Ta10 1.0 0.97642 0.735259 0.011934 1.0000\n Ta Ta11 1.0 0.7233249999999999 0.9644859999999998 0.9880659999999999 1.0000\n Ta Ta12 1.0 0.9852589999999998 0.473325 0.258839 1.0000\n Ta Ta13 1.0 0.035513999999999976 0.02357999999999997 0.758839 1.0000\n Ta Ta14 1.0 0.27358 0.014741000000000008 0.488066 1.0000\n Ta Ta15 1.0 0.526675 0.7855140000000002 0.511934 1.0000\n Ta Ta16 1.0 0.264741 0.276675 0.241161 1.0000\n O O1 1.0 0.393611 0.756862 0.887845 1.0000\n O O2 1.0 0.00686200000000022 0.6190180000000001 0.8632510000000001 1.0000\n O O3 1.0 0.7557669999999999 0.143611 0.136749 1.0000\n O O4 1.0 0.8690179999999998 0.5057670000000001 0.112155 1.0000\n O O5 1.0 0.8563889999999998 0.993138 0.612155 1.0000\n O O6 1.0 0.243138 0.130982 0.636749 1.0000\n O O7 1.0 0.4942329999999999 0.606389 0.363251 1.0000\n O O8 1.0 0.38098199999999993 0.24423300000000006 0.38784500000000005 1.0000\n O O9 1.0 0.8985219999999999 0.24898199999999995 0.8990599999999999 1.0000\n O O10 1.0 0.498982 0.09992200000000004 0.85046 1.0000\n O O11 1.0 0.249462 0.648522 0.14954 1.0000\n O O12 1.0 0.3499220000000003 0.9994620000000002 0.10094 1.0000\n O O13 1.0 0.35147799999999996 0.501018 0.60094 1.0000\n O O14 1.0 0.751018 0.6500780000000002 0.64954 1.0000\n O O15 1.0 0.0005380000000000286 0.10147800000000001 0.35046 1.0000\n O O16 1.0 0.9000779999999999 0.750538 0.39906 1.0000\n O O17 1.0 0.6276749999999999 0.7638100000000002 0.110607 1.0000\n O O18 1.0 0.013810000000000041 0.403203 0.636136 1.0000\n O O19 1.0 0.767068 0.377675 0.363864 1.0000\n O O20 1.0 0.6532029999999999 0.517068 0.889393 1.0000\n O O21 1.0 0.6223249999999997 0.9861900000000001 0.389393 1.0000\n O O22 1.0 0.23619000000000004 0.3467970000000001 0.863864 1.0000\n O O23 1.0 0.482932 0.37232500000000013 0.136136 1.0000\n O O24 1.0 0.596797 0.232932 0.610607 1.0000\n O O25 1.0 0.09187000000000002 0.24554500000000004 0.099104 1.0000\n O O26 1.0 0.495545 0.8964410000000003 0.653674 1.0000\n O O27 1.0 0.24276699999999998 0.84187 0.346326 1.0000\n O O28 1.0 0.1464409999999997 0.992767 0.900896 1.0000\n O O29 1.0 0.1581300000000001 0.5044550000000001 0.400896 1.0000\n O O30 1.0 0.7544550000000001 0.8535590000000001 0.846326 1.0000\n O O31 1.0 0.007232999999999996 0.90813 0.153674 1.0000\n O O32 1.0 0.10355900000000001 0.757233 0.599104 1.0000\n Zr Zr1 1.0 0.6843322 0.38083020000000006 0.6517183999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "097a9fb4-348f-4fbc-a5e5-75268c269374", "mp_id": "mp-754770", "action_prompt": "Insert a He atom in the line between atoms at indices 12 and 8, and the inserted atom must be 2.49 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4F12\n_chemical_formula_sum \"Li4 Mn4 F12\"\n_cell_length_a 10.224994\n_cell_length_b 3.803119\n_cell_length_c 6.94525512\n_cell_angle_alpha 87.3230362\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.544647 0.727922 0.7918249999999998 1.0000\n Li Li2 1.0 0.955353 0.727922 0.291825 1.0000\n Li Li3 1.0 0.044647 0.272078 0.7081749999999997 1.0000\n Li Li4 1.0 0.455353 0.272078 0.208175 1.0000\n Mn Mn1 1.0 0.22067899999999996 0.75176 0.980061 1.0000\n Mn Mn2 1.0 0.279321 0.75176 0.48006099999999996 1.0000\n Mn Mn3 1.0 0.7206789999999998 0.24824000000000002 0.5199389999999999 1.0000\n Mn Mn4 1.0 0.779321 0.24824 0.019939 1.0000\n F F1 1.0 0.10795499999999998 0.780927 0.658318 1.0000\n F F2 1.0 0.392045 0.780927 0.15831799999999993 1.0000\n F F3 1.0 0.36465099999999995 0.710353 0.7627589999999996 1.0000\n F F4 1.0 0.644106 0.746835 0.556385 1.0000\n F F5 1.0 0.135349 0.710353 0.262759 1.0000\n F F6 1.0 0.855894 0.746835 0.056384999999999984 1.0000\n F F7 1.0 0.14410599999999998 0.2531649999999998 0.943615 1.0000\n F F8 1.0 0.864651 0.289647 0.7372409999999998 1.0000\n F F9 1.0 0.35589399999999993 0.253165 0.44361499999999987 1.0000\n F F10 1.0 0.6353489999999999 0.289647 0.23724099999999995 1.0000\n F F11 1.0 0.6079549999999999 0.219073 0.841682 1.0000\n F F12 1.0 0.8920449999999999 0.219073 0.34168199999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4F12He\n_chemical_formula_sum \"Li4 Mn4 F12 He1\"\n_cell_length_a 10.224994\n_cell_length_b 3.803119\n_cell_length_c 6.94525512\n_cell_angle_alpha 87.3230362\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.544647 0.727922 0.7918249999999998 1.0000\n Li Li2 1.0 0.955353 0.727922 0.291825 1.0000\n Li Li3 1.0 0.044647 0.272078 0.7081749999999997 1.0000\n Li Li4 1.0 0.455353 0.272078 0.208175 1.0000\n Mn Mn1 1.0 0.22067899999999996 0.75176 0.980061 1.0000\n Mn Mn2 1.0 0.279321 0.75176 0.48006099999999996 1.0000\n Mn Mn3 1.0 0.7206789999999998 0.24824000000000002 0.5199389999999999 1.0000\n Mn Mn4 1.0 0.779321 0.24824 0.019939 1.0000\n F F1 1.0 0.10795499999999998 0.780927 0.658318 1.0000\n F F2 1.0 0.392045 0.780927 0.15831799999999993 1.0000\n F F3 1.0 0.36465099999999995 0.710353 0.7627589999999996 1.0000\n F F4 1.0 0.644106 0.746835 0.556385 1.0000\n F F5 1.0 0.135349 0.710353 0.262759 1.0000\n F F6 1.0 0.855894 0.746835 0.056384999999999984 1.0000\n F F7 1.0 0.14410599999999998 0.2531649999999998 0.943615 1.0000\n F F8 1.0 0.864651 0.289647 0.7372409999999998 1.0000\n F F9 1.0 0.35589399999999993 0.253165 0.44361499999999987 1.0000\n F F10 1.0 0.6353489999999999 0.289647 0.23724099999999995 1.0000\n F F11 1.0 0.6079549999999999 0.219073 0.841682 1.0000\n F F12 1.0 0.8920449999999999 0.219073 0.34168199999999993 1.0000\n He He1 1.0 0.11088615799999998 0.7733755820000001 0.615993187 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8757579-65de-4be1-919d-bf459d4e522e", "mp_id": "mp-1201159", "action_prompt": "Insert a I atom in the line between atoms at indices 18 and 20, and the inserted atom must be 3.88 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Mn2H8Se4O20\n_chemical_formula_sum \"Na4 Mn2 H8 Se4 O20\"\n_cell_length_a 5.7906892\n_cell_length_b 6.02711618\n_cell_length_c 13.704505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.82983314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.737831 0.573433 0.376946 1.0000\n Na Na2 1.0 0.762169 0.42656699999999986 0.876946 1.0000\n Na Na3 1.0 0.26216899999999993 0.42656699999999986 0.6230540000000001 1.0000\n Na Na4 1.0 0.237831 0.573433 0.12305400000000002 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.496031 0.9057619999999998 0.301266 1.0000\n H H2 1.0 0.003969000000000007 0.094238 0.8012660000000001 1.0000\n H H3 1.0 0.503969 0.094238 0.698734 1.0000\n H H4 1.0 0.9960310000000001 0.9057619999999998 0.198734 1.0000\n H H5 1.0 0.3101 0.694998 0.35088800000000003 1.0000\n H H6 1.0 0.1899 0.305002 0.850888 1.0000\n H H7 1.0 0.6899 0.305002 0.649112 1.0000\n H H8 1.0 0.8101 0.694998 0.149112 1.0000\n Se Se1 1.0 0.06656399999999998 0.22420499999999996 0.38153 1.0000\n Se Se2 1.0 0.433436 0.775795 0.88153 1.0000\n Se Se3 1.0 0.933436 0.775795 0.61847 1.0000\n Se Se4 1.0 0.566564 0.22420499999999996 0.11847 1.0000\n O O1 1.0 0.0043380000000000085 0.972914 0.323217 1.0000\n O O2 1.0 0.495662 0.027086 0.823217 1.0000\n O O3 1.0 0.995662 0.027086 0.676783 1.0000\n O O4 1.0 0.504338 0.972914 0.176783 1.0000\n O O5 1.0 0.322917 0.267184 0.4468950000000001 1.0000\n O O6 1.0 0.17708299999999996 0.7328159999999999 0.9468950000000004 1.0000\n O O7 1.0 0.677083 0.7328159999999999 0.553105 1.0000\n O O8 1.0 0.8229170000000001 0.267184 0.053105 1.0000\n O O9 1.0 0.8420740000000001 0.234322 0.458892 1.0000\n O O10 1.0 0.657926 0.765678 0.9588920000000001 1.0000\n O O11 1.0 0.157926 0.765678 0.541108 1.0000\n O O12 1.0 0.342074 0.234322 0.041108 1.0000\n O O13 1.0 0.091306 0.44907 0.306591 1.0000\n O O14 1.0 0.408694 0.55093 0.8065910000000001 1.0000\n O O15 1.0 0.908694 0.55093 0.693409 1.0000\n O O16 1.0 0.5913060000000001 0.44907 0.193409 1.0000\n O O17 1.0 0.46633399999999997 0.8127259999999998 0.362179 1.0000\n O O18 1.0 0.033666000000000015 0.187274 0.862179 1.0000\n O O19 1.0 0.533666 0.187274 0.637821 1.0000\n O O20 1.0 0.966334 0.8127259999999998 0.137821 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Mn2H8Se4O20I\n_chemical_formula_sum \"Na4 Mn2 H8 Se4 O20 I1\"\n_cell_length_a 5.7906892\n_cell_length_b 6.02711618\n_cell_length_c 13.704505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.82983314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.737831 0.573433 0.376946 1.0000\n Na Na2 1.0 0.762169 0.42656699999999986 0.876946 1.0000\n Na Na3 1.0 0.26216899999999993 0.42656699999999986 0.6230540000000001 1.0000\n Na Na4 1.0 0.237831 0.573433 0.12305400000000002 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.496031 0.9057619999999998 0.301266 1.0000\n H H2 1.0 0.003969000000000007 0.094238 0.8012660000000001 1.0000\n H H3 1.0 0.503969 0.094238 0.698734 1.0000\n H H4 1.0 0.9960310000000001 0.9057619999999998 0.198734 1.0000\n H H5 1.0 0.3101 0.694998 0.35088800000000003 1.0000\n H H6 1.0 0.1899 0.305002 0.850888 1.0000\n H H7 1.0 0.6899 0.305002 0.649112 1.0000\n H H8 1.0 0.8101 0.694998 0.149112 1.0000\n Se Se1 1.0 0.06656399999999998 0.22420499999999996 0.38153 1.0000\n Se Se2 1.0 0.433436 0.775795 0.88153 1.0000\n Se Se3 1.0 0.933436 0.775795 0.61847 1.0000\n Se Se4 1.0 0.566564 0.22420499999999996 0.11847 1.0000\n O O1 1.0 0.0043380000000000085 0.972914 0.323217 1.0000\n O O2 1.0 0.495662 0.027086 0.823217 1.0000\n O O3 1.0 0.995662 0.027086 0.676783 1.0000\n O O4 1.0 0.504338 0.972914 0.176783 1.0000\n O O5 1.0 0.322917 0.267184 0.4468950000000001 1.0000\n O O6 1.0 0.17708299999999996 0.7328159999999999 0.9468950000000004 1.0000\n O O7 1.0 0.677083 0.7328159999999999 0.553105 1.0000\n O O8 1.0 0.8229170000000001 0.267184 0.053105 1.0000\n O O9 1.0 0.8420740000000001 0.234322 0.458892 1.0000\n O O10 1.0 0.657926 0.765678 0.9588920000000001 1.0000\n O O11 1.0 0.157926 0.765678 0.541108 1.0000\n O O12 1.0 0.342074 0.234322 0.041108 1.0000\n O O13 1.0 0.091306 0.44907 0.306591 1.0000\n O O14 1.0 0.408694 0.55093 0.8065910000000001 1.0000\n O O15 1.0 0.908694 0.55093 0.693409 1.0000\n O O16 1.0 0.5913060000000001 0.44907 0.193409 1.0000\n O O17 1.0 0.46633399999999997 0.8127259999999998 0.362179 1.0000\n O O18 1.0 0.033666000000000015 0.187274 0.862179 1.0000\n O O19 1.0 0.533666 0.187274 0.637821 1.0000\n O O20 1.0 0.966334 0.8127259999999998 0.137821 1.0000\n I I1 1.0 0.37608450000000015 0.6182285 0.45580424999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab591dca-9499-467b-8010-afde886f6158", "mp_id": "mp-753610", "action_prompt": "Insert a Fr atom in the line between atoms at indices 4 and 3, and the inserted atom must be 5.87 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ca2I8\n_chemical_formula_sum \"Ba2 Ca2 I8\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ca2I8Fr\n_chemical_formula_sum \"Ba2 Ca2 I8 Fr1\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n Fr Fr1 1.0 0.643732465 0.356267535 0.016381239 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25922248-c6fb-4bd2-901f-de762290d403", "mp_id": "mp-753686", "action_prompt": "Insert a Bk atom in the line between atoms at indices 1 and 11, and the inserted atom must be 4.01 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Cr2P4O16F4\n_chemical_formula_sum \"Li4 V2 Cr2 P4 O16 F4\"\n_cell_length_a 5.37201066\n_cell_length_b 10.2257436\n_cell_length_c 7.3471609\n_cell_angle_alpha 76.01483243999999\n_cell_angle_beta 73.07426687\n_cell_angle_gamma 99.89994098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9810390000000005 0.36423799999999995 0.44655100000000003 1.0000\n Li Li2 1.0 0.48104000000000013 0.8642380000000001 0.9465510000000003 1.0000\n Li Li3 1.0 0.018959999999999998 0.63576 0.55345 1.0000\n Li Li4 1.0 0.518959 0.13575899999999996 0.05345200000000002 1.0000\n V V1 1.0 0.499999 0.500002 0.500002 1.0000\n V V2 1.0 0.999996 5.83866719613984e-17 3.0000000000000005e-06 1.0000\n Cr Cr1 1.0 0.5000190000000001 0.49999100000000013 0.999965 1.0000\n Cr Cr2 1.0 0.999999 3.19999999999762e-05 0.5000070000000001 1.0000\n P P1 1.0 0.520408 0.16043300000000002 0.599894 1.0000\n P P2 1.0 0.020403999999999978 0.660434 0.099892 1.0000\n P P3 1.0 0.47959000000000007 0.839565 0.400111 1.0000\n P P4 1.0 0.9795910000000001 0.33956499999999995 0.90011 1.0000\n O O1 1.0 0.56308 0.31551 0.5979200000000001 1.0000\n O O2 1.0 0.06308299999999996 0.8155079999999999 0.097921 1.0000\n O O3 1.0 0.436919 0.684489 0.402083 1.0000\n O O4 1.0 0.9369200000000002 0.184488 0.902079 1.0000\n O O5 1.0 0.33887399999999995 0.12529699999999996 0.4826540000000002 1.0000\n O O6 1.0 0.838871 0.6252929999999998 0.9826570000000003 1.0000\n O O7 1.0 0.6611330000000002 0.87471 0.517343 1.0000\n O O8 1.0 0.16112300000000002 0.374704 0.017347 1.0000\n O O9 1.0 0.81423 0.153776 0.502586 1.0000\n O O10 1.0 0.314215 0.653775 0.00259 1.0000\n O O11 1.0 0.18576999999999996 0.846223 0.4974140000000001 1.0000\n O O12 1.0 0.685778 0.346221 0.9974170000000002 1.0000\n O O13 1.0 0.60094 0.935712 0.175828 1.0000\n O O14 1.0 0.10094899999999978 0.4357149999999999 0.6758270000000002 1.0000\n O O15 1.0 0.399053 0.064284 0.824175 1.0000\n O O16 1.0 0.899057 0.564283 0.324174 1.0000\n F F1 1.0 0.13486600000000004 0.063875 0.203796 1.0000\n F F2 1.0 0.634864 0.5638719999999999 0.7037970000000003 1.0000\n F F3 1.0 0.8651319999999998 0.9361260000000001 0.7962070000000003 1.0000\n F F4 1.0 0.36513899999999994 0.436124 0.2962000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P4O16F4Bk\n_chemical_formula_sum \"Li4 V2 Cr2 P4 O16 F4 Bk1\"\n_cell_length_a 5.37201066\n_cell_length_b 10.2257436\n_cell_length_c 7.3471609\n_cell_angle_alpha 76.01483243999999\n_cell_angle_beta 73.07426687\n_cell_angle_gamma 99.89994098\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9810390000000005 0.36423799999999995 0.44655100000000003 1.0000\n Li Li2 1.0 0.48104000000000013 0.8642380000000001 0.9465510000000003 1.0000\n Li Li3 1.0 0.018959999999999998 0.63576 0.55345 1.0000\n Li Li4 1.0 0.518959 0.13575899999999996 0.05345200000000002 1.0000\n V V1 1.0 0.499999 0.500002 0.500002 1.0000\n V V2 1.0 0.999996 5.83866719613984e-17 3.0000000000000005e-06 1.0000\n Cr Cr1 1.0 0.5000190000000001 0.49999100000000013 0.999965 1.0000\n Cr Cr2 1.0 0.999999 3.19999999999762e-05 0.5000070000000001 1.0000\n P P1 1.0 0.520408 0.16043300000000002 0.599894 1.0000\n P P2 1.0 0.020403999999999978 0.660434 0.099892 1.0000\n P P3 1.0 0.47959000000000007 0.839565 0.400111 1.0000\n P P4 1.0 0.9795910000000001 0.33956499999999995 0.90011 1.0000\n O O1 1.0 0.56308 0.31551 0.5979200000000001 1.0000\n O O2 1.0 0.06308299999999996 0.8155079999999999 0.097921 1.0000\n O O3 1.0 0.436919 0.684489 0.402083 1.0000\n O O4 1.0 0.9369200000000002 0.184488 0.902079 1.0000\n O O5 1.0 0.33887399999999995 0.12529699999999996 0.4826540000000002 1.0000\n O O6 1.0 0.838871 0.6252929999999998 0.9826570000000003 1.0000\n O O7 1.0 0.6611330000000002 0.87471 0.517343 1.0000\n O O8 1.0 0.16112300000000002 0.374704 0.017347 1.0000\n O O9 1.0 0.81423 0.153776 0.502586 1.0000\n O O10 1.0 0.314215 0.653775 0.00259 1.0000\n O O11 1.0 0.18576999999999996 0.846223 0.4974140000000001 1.0000\n O O12 1.0 0.685778 0.346221 0.9974170000000002 1.0000\n O O13 1.0 0.60094 0.935712 0.175828 1.0000\n O O14 1.0 0.10094899999999978 0.4357149999999999 0.6758270000000002 1.0000\n O O15 1.0 0.399053 0.064284 0.824175 1.0000\n O O16 1.0 0.899057 0.564283 0.324174 1.0000\n F F1 1.0 0.13486600000000004 0.063875 0.203796 1.0000\n F F2 1.0 0.634864 0.5638719999999999 0.7037970000000003 1.0000\n F F3 1.0 0.8651319999999998 0.9361260000000001 0.7962070000000003 1.0000\n F F4 1.0 0.36513899999999994 0.436124 0.2962000000000001 1.0000\n Bk Bk1 1.0 0.7921358240000002 0.536842048 0.9175718160000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "754f0682-1b7d-4159-8b2d-22964d8e1181", "mp_id": "mp-695175", "action_prompt": "Insert a Pu atom in the line between atoms at indices 8 and 90, and the inserted atom must be 5.12 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3Sr14Nd3Ti20O60\n_chemical_formula_sum \"Na3 Sr14 Nd3 Ti20 O60\"\n_cell_length_a 5.53353707\n_cell_length_b 5.533537070000001\n_cell_length_c 39.484861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02449801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.4999999999999999 0.05168899999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.149713 1.0000\n Na Na3 1.0 0.49999999999999994 0.4999999999999999 0.247007 1.0000\n Sr Sr1 1.0 0.0 0.0 0.24820099999999998 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.4999999999999999 0.348361 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4500779999999999 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.4999999999999999 0.550216 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.4999999999999999 0.45056899999999994 1.0000\n Sr Sr6 1.0 0.0 0.0 0.650342 1.0000\n Sr Sr7 1.0 0.0 0.0 0.550141 1.0000\n Sr Sr8 1.0 0.49999999999999994 0.4999999999999999 0.750536 1.0000\n Sr Sr9 1.0 0.49999999999999994 0.4999999999999999 0.650343 1.0000\n Sr Sr10 1.0 0.0 0.0 0.850866 1.0000\n Sr Sr11 1.0 0.0 0.0 0.750522 1.0000\n Sr Sr12 1.0 0.49999999999999994 0.4999999999999999 0.9514639999999999 1.0000\n Sr Sr13 1.0 0.49999999999999994 0.4999999999999999 0.850932 1.0000\n Sr Sr14 1.0 0.0 0.0 0.951245 1.0000\n Nd Nd1 1.0 0.0 0.0 0.050748 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.15138999999999997 1.0000\n Nd Nd3 1.0 0.0 0.0 0.347916 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.199299 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.101057 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.297494 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.199299 1.0000\n Ti Ti5 1.0 0.49999999999999994 0.0 0.101057 1.0000\n Ti Ti6 1.0 0.0 0.4999999999999999 0.399496 1.0000\n Ti Ti7 1.0 0.0 0.4999999999999999 0.297494 1.0000\n Ti Ti8 1.0 0.49999999999999994 0.0 0.500376 1.0000\n Ti Ti9 1.0 0.49999999999999994 0.0 0.399496 1.0000\n Ti Ti10 1.0 0.0 0.4999999999999999 0.600752 1.0000\n Ti Ti11 1.0 0.0 0.4999999999999999 0.500376 1.0000\n Ti Ti12 1.0 0.49999999999999994 0.0 0.7009229999999999 1.0000\n Ti Ti13 1.0 0.49999999999999994 0.0 0.600752 1.0000\n Ti Ti14 1.0 0.0 0.4999999999999999 0.801223 1.0000\n Ti Ti15 1.0 0.0 0.4999999999999999 0.7009229999999999 1.0000\n Ti Ti16 1.0 0.49999999999999994 0.0 0.901755 1.0000\n Ti Ti17 1.0 0.49999999999999994 0.0 0.801223 1.0000\n Ti Ti18 1.0 0.0 0.4999999999999999 0.002538 1.0000\n Ti Ti19 1.0 0.0 0.4999999999999999 0.901755 1.0000\n Ti Ti20 1.0 0.49999999999999994 0.0 0.002538 1.0000\n O O1 1.0 0.49999999999999994 0.0 0.050642 1.0000\n O O2 1.0 0.802706 0.19729399999999994 0.097987 1.0000\n O O3 1.0 0.303076 0.303076 0.102038 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.149314 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.050642 1.0000\n O O6 1.0 0.286451 0.713549 0.19757299999999997 1.0000\n O O7 1.0 0.696924 0.696924 0.102038 1.0000\n O O8 1.0 0.7782029999999999 0.7782029999999999 0.198548 1.0000\n O O9 1.0 0.197294 0.802706 0.097987 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.24967899999999998 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.149314 1.0000\n O O12 1.0 0.783376 0.216624 0.301946 1.0000\n O O13 1.0 0.22179700000000002 0.22179699999999997 0.198548 1.0000\n O O14 1.0 0.269218 0.269218 0.301038 1.0000\n O O15 1.0 0.713549 0.286451 0.19757299999999997 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.349823 1.0000\n O O17 1.0 0.0 0.4999999999999999 0.24967899999999998 1.0000\n O O18 1.0 0.284178 0.715822 0.39927 1.0000\n O O19 1.0 0.730782 0.7307819999999999 0.301038 1.0000\n O O20 1.0 0.7919820000000001 0.7919819999999999 0.397404 1.0000\n O O21 1.0 0.21662400000000004 0.783376 0.301946 1.0000\n O O22 1.0 0.49999999999999994 0.0 0.4488329999999999 1.0000\n O O23 1.0 0.49999999999999994 0.0 0.349823 1.0000\n O O24 1.0 0.7708149999999999 0.229185 0.499318 1.0000\n O O25 1.0 0.208018 0.208018 0.397404 1.0000\n O O26 1.0 0.270926 0.270926 0.499202 1.0000\n O O27 1.0 0.715822 0.284178 0.39927 1.0000\n O O28 1.0 0.0 0.4999999999999999 0.549221 1.0000\n O O29 1.0 0.0 0.4999999999999999 0.4488329999999999 1.0000\n O O30 1.0 0.270759 0.729241 0.599502 1.0000\n O O31 1.0 0.729074 0.729074 0.499202 1.0000\n O O32 1.0 0.7707219999999999 0.7707219999999998 0.599481 1.0000\n O O33 1.0 0.229185 0.7708149999999999 0.499318 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.649498 1.0000\n O O35 1.0 0.49999999999999994 0.0 0.549221 1.0000\n O O36 1.0 0.770847 0.229153 0.699675 1.0000\n O O37 1.0 0.229278 0.229278 0.599481 1.0000\n O O38 1.0 0.270825 0.270825 0.69968 1.0000\n O O39 1.0 0.729241 0.270759 0.599502 1.0000\n O O40 1.0 0.0 0.4999999999999999 0.749732 1.0000\n O O41 1.0 0.0 0.4999999999999999 0.649498 1.0000\n O O42 1.0 0.270884 0.7291159999999999 0.799878 1.0000\n O O43 1.0 0.729175 0.7291749999999999 0.69968 1.0000\n O O44 1.0 0.770863 0.770863 0.799906 1.0000\n O O45 1.0 0.229153 0.770847 0.699675 1.0000\n O O46 1.0 0.49999999999999994 0.0 0.850089 1.0000\n O O47 1.0 0.49999999999999994 0.0 0.749732 1.0000\n O O48 1.0 0.771193 0.228807 0.900263 1.0000\n O O49 1.0 0.229137 0.229137 0.799906 1.0000\n O O50 1.0 0.271341 0.271341 0.9005969999999999 1.0000\n O O51 1.0 0.729116 0.27088399999999996 0.799878 1.0000\n O O52 1.0 0.0 0.4999999999999999 0.950732 1.0000\n O O53 1.0 0.0 0.4999999999999999 0.850089 1.0000\n O O54 1.0 0.278958 0.721042 0.000529 1.0000\n O O55 1.0 0.728659 0.728659 0.9005969999999999 1.0000\n O O56 1.0 0.791235 0.791235 0.002538 1.0000\n O O57 1.0 0.228807 0.771193 0.900263 1.0000\n O O58 1.0 0.49999999999999994 0.0 0.950732 1.0000\n O O59 1.0 0.20876499999999998 0.208765 0.002538 1.0000\n O O60 1.0 0.721042 0.278958 0.000529 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3Sr14Nd3Ti20O60Pu\n_chemical_formula_sum \"Na3 Sr14 Nd3 Ti20 O60 Pu1\"\n_cell_length_a 5.53353707\n_cell_length_b 5.533537070000001\n_cell_length_c 39.484861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02449801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.4999999999999999 0.05168899999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.149713 1.0000\n Na Na3 1.0 0.49999999999999994 0.4999999999999999 0.247007 1.0000\n Sr Sr1 1.0 0.0 0.0 0.24820099999999998 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.4999999999999999 0.348361 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4500779999999999 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.4999999999999999 0.550216 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.4999999999999999 0.45056899999999994 1.0000\n Sr Sr6 1.0 0.0 0.0 0.650342 1.0000\n Sr Sr7 1.0 0.0 0.0 0.550141 1.0000\n Sr Sr8 1.0 0.49999999999999994 0.4999999999999999 0.750536 1.0000\n Sr Sr9 1.0 0.49999999999999994 0.4999999999999999 0.650343 1.0000\n Sr Sr10 1.0 0.0 0.0 0.850866 1.0000\n Sr Sr11 1.0 0.0 0.0 0.750522 1.0000\n Sr Sr12 1.0 0.49999999999999994 0.4999999999999999 0.9514639999999999 1.0000\n Sr Sr13 1.0 0.49999999999999994 0.4999999999999999 0.850932 1.0000\n Sr Sr14 1.0 0.0 0.0 0.951245 1.0000\n Nd Nd1 1.0 0.0 0.0 0.050748 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.15138999999999997 1.0000\n Nd Nd3 1.0 0.0 0.0 0.347916 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.199299 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.101057 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.297494 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.199299 1.0000\n Ti Ti5 1.0 0.49999999999999994 0.0 0.101057 1.0000\n Ti Ti6 1.0 0.0 0.4999999999999999 0.399496 1.0000\n Ti Ti7 1.0 0.0 0.4999999999999999 0.297494 1.0000\n Ti Ti8 1.0 0.49999999999999994 0.0 0.500376 1.0000\n Ti Ti9 1.0 0.49999999999999994 0.0 0.399496 1.0000\n Ti Ti10 1.0 0.0 0.4999999999999999 0.600752 1.0000\n Ti Ti11 1.0 0.0 0.4999999999999999 0.500376 1.0000\n Ti Ti12 1.0 0.49999999999999994 0.0 0.7009229999999999 1.0000\n Ti Ti13 1.0 0.49999999999999994 0.0 0.600752 1.0000\n Ti Ti14 1.0 0.0 0.4999999999999999 0.801223 1.0000\n Ti Ti15 1.0 0.0 0.4999999999999999 0.7009229999999999 1.0000\n Ti Ti16 1.0 0.49999999999999994 0.0 0.901755 1.0000\n Ti Ti17 1.0 0.49999999999999994 0.0 0.801223 1.0000\n Ti Ti18 1.0 0.0 0.4999999999999999 0.002538 1.0000\n Ti Ti19 1.0 0.0 0.4999999999999999 0.901755 1.0000\n Ti Ti20 1.0 0.49999999999999994 0.0 0.002538 1.0000\n O O1 1.0 0.49999999999999994 0.0 0.050642 1.0000\n O O2 1.0 0.802706 0.19729399999999994 0.097987 1.0000\n O O3 1.0 0.303076 0.303076 0.102038 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.149314 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.050642 1.0000\n O O6 1.0 0.286451 0.713549 0.19757299999999997 1.0000\n O O7 1.0 0.696924 0.696924 0.102038 1.0000\n O O8 1.0 0.7782029999999999 0.7782029999999999 0.198548 1.0000\n O O9 1.0 0.197294 0.802706 0.097987 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.24967899999999998 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.149314 1.0000\n O O12 1.0 0.783376 0.216624 0.301946 1.0000\n O O13 1.0 0.22179700000000002 0.22179699999999997 0.198548 1.0000\n O O14 1.0 0.269218 0.269218 0.301038 1.0000\n O O15 1.0 0.713549 0.286451 0.19757299999999997 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.349823 1.0000\n O O17 1.0 0.0 0.4999999999999999 0.24967899999999998 1.0000\n O O18 1.0 0.284178 0.715822 0.39927 1.0000\n O O19 1.0 0.730782 0.7307819999999999 0.301038 1.0000\n O O20 1.0 0.7919820000000001 0.7919819999999999 0.397404 1.0000\n O O21 1.0 0.21662400000000004 0.783376 0.301946 1.0000\n O O22 1.0 0.49999999999999994 0.0 0.4488329999999999 1.0000\n O O23 1.0 0.49999999999999994 0.0 0.349823 1.0000\n O O24 1.0 0.7708149999999999 0.229185 0.499318 1.0000\n O O25 1.0 0.208018 0.208018 0.397404 1.0000\n O O26 1.0 0.270926 0.270926 0.499202 1.0000\n O O27 1.0 0.715822 0.284178 0.39927 1.0000\n O O28 1.0 0.0 0.4999999999999999 0.549221 1.0000\n O O29 1.0 0.0 0.4999999999999999 0.4488329999999999 1.0000\n O O30 1.0 0.270759 0.729241 0.599502 1.0000\n O O31 1.0 0.729074 0.729074 0.499202 1.0000\n O O32 1.0 0.7707219999999999 0.7707219999999998 0.599481 1.0000\n O O33 1.0 0.229185 0.7708149999999999 0.499318 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.649498 1.0000\n O O35 1.0 0.49999999999999994 0.0 0.549221 1.0000\n O O36 1.0 0.770847 0.229153 0.699675 1.0000\n O O37 1.0 0.229278 0.229278 0.599481 1.0000\n O O38 1.0 0.270825 0.270825 0.69968 1.0000\n O O39 1.0 0.729241 0.270759 0.599502 1.0000\n O O40 1.0 0.0 0.4999999999999999 0.749732 1.0000\n O O41 1.0 0.0 0.4999999999999999 0.649498 1.0000\n O O42 1.0 0.270884 0.7291159999999999 0.799878 1.0000\n O O43 1.0 0.729175 0.7291749999999999 0.69968 1.0000\n O O44 1.0 0.770863 0.770863 0.799906 1.0000\n O O45 1.0 0.229153 0.770847 0.699675 1.0000\n O O46 1.0 0.49999999999999994 0.0 0.850089 1.0000\n O O47 1.0 0.49999999999999994 0.0 0.749732 1.0000\n O O48 1.0 0.771193 0.228807 0.900263 1.0000\n O O49 1.0 0.229137 0.229137 0.799906 1.0000\n O O50 1.0 0.271341 0.271341 0.9005969999999999 1.0000\n O O51 1.0 0.729116 0.27088399999999996 0.799878 1.0000\n O O52 1.0 0.0 0.4999999999999999 0.950732 1.0000\n O O53 1.0 0.0 0.4999999999999999 0.850089 1.0000\n O O54 1.0 0.278958 0.721042 0.000529 1.0000\n O O55 1.0 0.728659 0.728659 0.9005969999999999 1.0000\n O O56 1.0 0.791235 0.791235 0.002538 1.0000\n O O57 1.0 0.228807 0.771193 0.900263 1.0000\n O O58 1.0 0.49999999999999994 0.0 0.950732 1.0000\n O O59 1.0 0.20876499999999998 0.208765 0.002538 1.0000\n O O60 1.0 0.721042 0.278958 0.000529 1.0000\n Pu Pu1 1.0 0.511110316 0.18988968399999995 0.755166736 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8faf6d0-97c3-4eb1-b8c6-9533087c785c", "mp_id": "mp-1442904", "action_prompt": "Insert a Sc atom in the line between atoms at indices 5 and 13, and the inserted atom must be 0.94 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cu2F10\n_chemical_formula_sum \"Ca2 Cu2 F10\"\n_cell_length_a 5.544288\n_cell_length_b 5.55540198\n_cell_length_c 7.71083208\n_cell_angle_alpha 69.38132926\n_cell_angle_beta 69.63660232\n_cell_angle_gamma 71.15789169\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4582579999999998 0.5434610000000001 0.7496410000000003 1.0000\n Ca Ca2 1.0 0.541742 0.45653900000000003 0.250359 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.5 1.0000\n F F1 1.0 0.928392 0.06294600000000003 0.254034 1.0000\n F F2 1.0 0.07160799999999999 0.9370539999999999 0.7459660000000004 1.0000\n F F3 1.0 0.250002 0.20749999999999985 0.37822700000000015 1.0000\n F F4 1.0 0.785517 0.764343 0.11379000000000004 1.0000\n F F5 1.0 0.306092 0.712965 0.022289000000000003 1.0000\n F F6 1.0 0.2870999999999999 0.6891590000000002 0.478169 1.0000\n F F7 1.0 0.6939079999999996 0.28703500000000004 0.9777110000000002 1.0000\n F F8 1.0 0.7129000000000001 0.310841 0.521831 1.0000\n F F9 1.0 0.21448299999999984 0.2356570000000002 0.8862100000000002 1.0000\n F F10 1.0 0.7499979999999998 0.7925000000000001 0.6217730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cu2F10Sc\n_chemical_formula_sum \"Ca2 Cu2 F10 Sc1\"\n_cell_length_a 5.544288\n_cell_length_b 5.55540198\n_cell_length_c 7.71083208\n_cell_angle_alpha 69.38132926\n_cell_angle_beta 69.63660232\n_cell_angle_gamma 71.15789169\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4582579999999998 0.5434610000000001 0.7496410000000003 1.0000\n Ca Ca2 1.0 0.541742 0.45653900000000003 0.250359 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.5 1.0000\n F F1 1.0 0.928392 0.06294600000000003 0.254034 1.0000\n F F2 1.0 0.07160799999999999 0.9370539999999999 0.7459660000000004 1.0000\n F F3 1.0 0.250002 0.20749999999999985 0.37822700000000015 1.0000\n F F4 1.0 0.785517 0.764343 0.11379000000000004 1.0000\n F F5 1.0 0.306092 0.712965 0.022289000000000003 1.0000\n F F6 1.0 0.2870999999999999 0.6891590000000002 0.478169 1.0000\n F F7 1.0 0.6939079999999996 0.28703500000000004 0.9777110000000002 1.0000\n F F8 1.0 0.7129000000000001 0.310841 0.521831 1.0000\n F F9 1.0 0.21448299999999984 0.2356570000000002 0.8862100000000002 1.0000\n F F10 1.0 0.7499979999999998 0.7925000000000001 0.6217730000000001 1.0000\n Sc Sc1 1.0 0.25680847000000007 0.897590758 0.7120613110000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c80abd3b-b404-4cc2-9956-3104b5859b44", "mp_id": "mp-1072993", "action_prompt": "Insert a Cf atom in the line between atoms at indices 13 and 5, and the inserted atom must be 0.34 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si12\n_chemical_formula_sum \"Mg8 Si12\"\n_cell_length_a 5.42959707\n_cell_length_b 5.429597070000001\n_cell_length_c 18.53523443\n_cell_angle_alpha 80.42024984999999\n_cell_angle_beta 80.42024984999999\n_cell_angle_gamma 41.39230718000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.10761800000000002 0.10761799999999999 0.19480899999999998 1.0000\n Mg Mg2 1.0 0.19624200000000003 0.196242 0.802377 1.0000\n Mg Mg3 1.0 0.778957 0.778957 0.052505 1.0000\n Mg Mg4 1.0 0.5219420000000002 0.521942 0.9450749999999999 1.0000\n Mg Mg5 1.0 0.9378760000000002 0.9378759999999999 0.697025 1.0000\n Mg Mg6 1.0 0.37102699999999994 0.371027 0.300918 1.0000\n Mg Mg7 1.0 0.608985 0.608985 0.55088 1.0000\n Mg Mg8 1.0 0.03460700000000001 0.034607000000000006 0.406791 1.0000\n Si Si1 1.0 0.060923000000000005 0.06092299999999999 0.050247 1.0000\n Si Si2 1.0 0.23807000000000011 0.23807 0.945061 1.0000\n Si Si3 1.0 0.4476429999999999 0.447643 0.128223 1.0000\n Si Si4 1.0 0.8615210000000005 0.8615209999999993 0.87417 1.0000\n Si Si5 1.0 0.656227 0.656227 0.69413 1.0000\n Si Si6 1.0 0.643551 0.643551 0.30339 1.0000\n Si Si7 1.0 0.9102800000000002 0.9102799999999998 0.552075 1.0000\n Si Si8 1.0 0.7490039999999998 0.749004 0.408824 1.0000\n Si Si9 1.0 0.276821 0.276821 0.620678 1.0000\n Si Si10 1.0 0.32968 0.32968 0.475907 1.0000\n Si Si11 1.0 0.8189030000000003 0.8189029999999999 0.196453 1.0000\n Si Si12 1.0 0.4828750000000003 0.4828749999999997 0.800391 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si12Cf\n_chemical_formula_sum \"Mg8 Si12 Cf1\"\n_cell_length_a 5.42959707\n_cell_length_b 5.429597070000001\n_cell_length_c 18.53523443\n_cell_angle_alpha 80.42024984999999\n_cell_angle_beta 80.42024984999999\n_cell_angle_gamma 41.39230718000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.10761800000000002 0.10761799999999999 0.19480899999999998 1.0000\n Mg Mg2 1.0 0.19624200000000003 0.196242 0.802377 1.0000\n Mg Mg3 1.0 0.778957 0.778957 0.052505 1.0000\n Mg Mg4 1.0 0.5219420000000002 0.521942 0.9450749999999999 1.0000\n Mg Mg5 1.0 0.9378760000000002 0.9378759999999999 0.697025 1.0000\n Mg Mg6 1.0 0.37102699999999994 0.371027 0.300918 1.0000\n Mg Mg7 1.0 0.608985 0.608985 0.55088 1.0000\n Mg Mg8 1.0 0.03460700000000001 0.034607000000000006 0.406791 1.0000\n Si Si1 1.0 0.060923000000000005 0.06092299999999999 0.050247 1.0000\n Si Si2 1.0 0.23807000000000011 0.23807 0.945061 1.0000\n Si Si3 1.0 0.4476429999999999 0.447643 0.128223 1.0000\n Si Si4 1.0 0.8615210000000005 0.8615209999999993 0.87417 1.0000\n Si Si5 1.0 0.656227 0.656227 0.69413 1.0000\n Si Si6 1.0 0.643551 0.643551 0.30339 1.0000\n Si Si7 1.0 0.9102800000000002 0.9102799999999998 0.552075 1.0000\n Si Si8 1.0 0.7490039999999998 0.749004 0.408824 1.0000\n Si Si9 1.0 0.276821 0.276821 0.620678 1.0000\n Si Si10 1.0 0.32968 0.32968 0.475907 1.0000\n Si Si11 1.0 0.8189030000000003 0.8189029999999999 0.196453 1.0000\n Si Si12 1.0 0.4828750000000003 0.4828749999999997 0.800391 1.0000\n Cf Cf1 1.0 0.609758024 0.609758024 0.303083472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5cb9fb5-31d5-4caf-b42a-4dc0f98b5b19", "mp_id": "mp-531661", "action_prompt": "Insert a Md atom in the line between atoms at indices 29 and 33, and the inserted atom must be 8.23 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd10Ti12O39\n_chemical_formula_sum \"Nd10 Ti12 O39\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd10Ti12O39Md\n_chemical_formula_sum \"Nd10 Ti12 O39 Md1\"\n_cell_length_a 7.273009\n_cell_length_b 10.2912685\n_cell_length_c 12.53064596\n_cell_angle_alpha 113.59612546\n_cell_angle_beta 106.80972901999999\n_cell_angle_gamma 88.92613835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.6384279999999996 0.17432499999999998 0.8293919999999998 1.0000\n Nd Nd2 1.0 0.835556 0.8345770000000001 0.680697 1.0000\n Nd Nd3 1.0 0.005332999999999995 0.49224300000000004 0.509085 1.0000\n Nd Nd4 1.0 0.34706399999999965 0.829549 0.687196 1.0000\n Nd Nd5 1.0 0.159488 0.15726300000000001 0.323832 1.0000\n Nd Nd6 1.0 0.49417999999999984 0.985785 0.49336 1.0000\n Nd Nd7 1.0 0.354746 0.830685 0.149032 1.0000\n Nd Nd8 1.0 0.6679029999999999 0.167576 0.335663 1.0000\n Nd Nd9 1.0 0.8183269999999997 0.352185 0.17097099999999998 1.0000\n Nd Nd10 1.0 0.024559999999999985 0.5066740000000001 0.979508 1.0000\n Ti Ti1 1.0 0.9853599999999997 0.999734 0.995922 1.0000\n Ti Ti2 1.0 0.495982 0.006768999999999998 0.005136999999999999 1.0000\n Ti Ti3 1.0 0.332428 0.33529 0.6675019999999999 1.0000\n Ti Ti4 1.0 0.49338099999999985 0.5044870000000001 0.5000249999999999 1.0000\n Ti Ti5 1.0 0.6582589999999996 0.6601879999999999 0.8384029999999998 1.0000\n Ti Ti6 1.0 0.824691 0.336314 0.665885 1.0000\n Ti Ti7 1.0 0.6752859999999997 0.666913 0.336352 1.0000\n Ti Ti8 1.0 0.16588799999999998 0.16962299999999997 0.8404509999999997 1.0000\n Ti Ti9 1.0 0.8434879999999997 0.829168 0.16771299999999997 1.0000\n Ti Ti10 1.0 0.002483999999999996 0.0038140000000000144 0.505631 1.0000\n Ti Ti11 1.0 0.1668819999999999 0.6734840000000001 0.3304059999999999 1.0000\n Ti Ti12 1.0 0.321866 0.336007 0.166484 1.0000\n O O1 1.0 0.32701999999999987 0.256152 0.783065 1.0000\n O O2 1.0 0.776837 0.667136 0.000723 1.0000\n O O3 1.0 0.752546 0.10536700000000002 0.002022 1.0000\n O O4 1.0 0.8757519999999998 0.820995 0.871676 1.0000\n O O5 1.0 0.8506259999999997 0.521457 0.794658 1.0000\n O O6 1.0 0.7105 0.610937 0.4831269999999999 1.0000\n O O7 1.0 0.9319539999999996 0.285798 0.818248 1.0000\n O O8 1.0 0.07175099999999993 0.38639999999999997 0.6526649999999999 1.0000\n O O9 1.0 0.260594 0.9470070000000002 0.012603999999999999 1.0000\n O O10 1.0 0.08601199999999999 0.983075 0.662569 1.0000\n O O11 1.0 0.3826729999999999 0.05841800000000007 0.8662949999999999 1.0000\n O O12 1.0 0.016879999999999992 0.945501 0.131289 1.0000\n O O13 1.0 0.215778 0.130093 0.52484 1.0000\n O O14 1.0 0.176384 0.852207 0.45447 1.0000\n O O15 1.0 0.27428899999999984 0.614452 0.48059199999999996 1.0000\n O O16 1.0 0.4613789999999998 0.5141 0.784772 1.0000\n O O17 1.0 0.4976889999999997 0.8159219999999999 0.8731009999999998 1.0000\n O O18 1.0 0.5851109999999997 0.6618630000000001 0.6694319999999999 1.0000\n O O19 1.0 0.41614299999999993 0.02334299999999999 0.31764 1.0000\n O O20 1.0 0.579315 0.955887 0.676768 1.0000\n O O21 1.0 0.4205789999999998 0.731693 0.33812 1.0000\n O O22 1.0 0.579914 0.24505200000000002 0.661874 1.0000\n O O23 1.0 0.41421899999999995 0.34941900000000004 0.3365989999999999 1.0000\n O O24 1.0 0.520983 0.197276 0.13899199999999998 1.0000\n O O25 1.0 0.7099719999999999 0.38512900000000005 0.531673 1.0000\n O O26 1.0 0.551896 0.4793670000000001 0.215509 1.0000\n O O27 1.0 0.9796079999999997 0.05527199999999986 0.8602389999999998 1.0000\n O O28 1.0 0.626203 0.9401170000000001 0.128763 1.0000\n O O29 1.0 0.7775109999999996 0.8579360000000001 0.471857 1.0000\n O O30 1.0 0.8131329999999998 0.135545 0.532219 1.0000\n O O31 1.0 0.915927 0.9942470000000001 0.330418 1.0000\n O O32 1.0 0.914029 0.30459700000000006 0.335011 1.0000\n O O33 1.0 0.922049 0.591805 0.332064 1.0000\n O O34 1.0 0.07800199999999997 0.729981 0.192555 1.0000\n O O35 1.0 0.3136019999999998 0.387967 0.529483 1.0000\n O O36 1.0 0.11839099999999995 0.20048500000000002 0.141395 1.0000\n O O37 1.0 0.118377 0.472196 0.17615599999999998 1.0000\n O O38 1.0 0.2506649999999999 0.31816699999999987 0.9963849999999999 1.0000\n O O39 1.0 0.664128 0.739987 0.21148199999999995 1.0000\n Md Md1 1.0 0.02757984499999999 0.836476305 0.23295732 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "453f984f-ee35-480a-9770-2a85da8f851a", "mp_id": "mp-1209763", "action_prompt": "Insert a Be atom in the line between atoms at indices 21 and 3, and the inserted atom must be 4.60 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Eu4F20\n_chemical_formula_sum \"Rb8 Eu4 F20\"\n_cell_length_a 7.019993\n_cell_length_b 7.75779\n_cell_length_c 11.718263\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5365979999999999 0.024234 0.16909799999999997 1.0000\n Rb Rb2 1.0 0.463402 0.524234 0.830902 1.0000\n Rb Rb3 1.0 0.9634019999999998 0.024234 0.6690979999999999 1.0000\n Rb Rb4 1.0 0.036598 0.524234 0.330902 1.0000\n Rb Rb5 1.0 0.02635299999999999 0.018672 0.32967499999999994 1.0000\n Rb Rb6 1.0 0.973647 0.518672 0.670325 1.0000\n Rb Rb7 1.0 0.473647 0.018672 0.829675 1.0000\n Rb Rb8 1.0 0.5263529999999998 0.518672 0.17032499999999998 1.0000\n Eu Eu1 1.0 0.442605 0.271872 0.499144 1.0000\n Eu Eu2 1.0 0.5573949999999999 0.771872 0.500856 1.0000\n Eu Eu3 1.0 0.05739499999999998 0.271872 0.999144 1.0000\n Eu Eu4 1.0 0.942605 0.771872 0.000856 1.0000\n F F1 1.0 0.14346599999999995 0.987125 0.074475 1.0000\n F F2 1.0 0.8565339999999999 0.487125 0.9255249999999998 1.0000\n F F3 1.0 0.356534 0.987125 0.574475 1.0000\n F F4 1.0 0.6434659999999996 0.487125 0.42552499999999993 1.0000\n F F5 1.0 0.387407 0.26775000000000004 0.011560999999999998 1.0000\n F F6 1.0 0.612593 0.76775 0.9884389999999997 1.0000\n F F7 1.0 0.11259299999999996 0.26775000000000004 0.511561 1.0000\n F F8 1.0 0.8874069999999998 0.76775 0.48843899999999985 1.0000\n F F9 1.0 0.142679 0.550643 0.074021 1.0000\n F F10 1.0 0.8573209999999998 0.050643 0.925979 1.0000\n F F11 1.0 0.357321 0.550643 0.5740209999999999 1.0000\n F F12 1.0 0.6426789999999997 0.050643 0.425979 1.0000\n F F13 1.0 0.3393109999999998 0.26886 0.314422 1.0000\n F F14 1.0 0.660689 0.76886 0.6855779999999999 1.0000\n F F15 1.0 0.160689 0.26886 0.814422 1.0000\n F F16 1.0 0.839311 0.76886 0.18557799999999997 1.0000\n F F17 1.0 0.379083 0.757843 0.34055899999999995 1.0000\n F F18 1.0 0.6209169999999999 0.257843 0.659441 1.0000\n F F19 1.0 0.12091699999999996 0.757843 0.8405589999999997 1.0000\n F F20 1.0 0.8790829999999996 0.257843 0.15944099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Eu4F20Be\n_chemical_formula_sum \"Rb8 Eu4 F20 Be1\"\n_cell_length_a 7.019993\n_cell_length_b 7.75779\n_cell_length_c 11.718263\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5365979999999999 0.024234 0.16909799999999997 1.0000\n Rb Rb2 1.0 0.463402 0.524234 0.830902 1.0000\n Rb Rb3 1.0 0.9634019999999998 0.024234 0.6690979999999999 1.0000\n Rb Rb4 1.0 0.036598 0.524234 0.330902 1.0000\n Rb Rb5 1.0 0.02635299999999999 0.018672 0.32967499999999994 1.0000\n Rb Rb6 1.0 0.973647 0.518672 0.670325 1.0000\n Rb Rb7 1.0 0.473647 0.018672 0.829675 1.0000\n Rb Rb8 1.0 0.5263529999999998 0.518672 0.17032499999999998 1.0000\n Eu Eu1 1.0 0.442605 0.271872 0.499144 1.0000\n Eu Eu2 1.0 0.5573949999999999 0.771872 0.500856 1.0000\n Eu Eu3 1.0 0.05739499999999998 0.271872 0.999144 1.0000\n Eu Eu4 1.0 0.942605 0.771872 0.000856 1.0000\n F F1 1.0 0.14346599999999995 0.987125 0.074475 1.0000\n F F2 1.0 0.8565339999999999 0.487125 0.9255249999999998 1.0000\n F F3 1.0 0.356534 0.987125 0.574475 1.0000\n F F4 1.0 0.6434659999999996 0.487125 0.42552499999999993 1.0000\n F F5 1.0 0.387407 0.26775000000000004 0.011560999999999998 1.0000\n F F6 1.0 0.612593 0.76775 0.9884389999999997 1.0000\n F F7 1.0 0.11259299999999996 0.26775000000000004 0.511561 1.0000\n F F8 1.0 0.8874069999999998 0.76775 0.48843899999999985 1.0000\n F F9 1.0 0.142679 0.550643 0.074021 1.0000\n F F10 1.0 0.8573209999999998 0.050643 0.925979 1.0000\n F F11 1.0 0.357321 0.550643 0.5740209999999999 1.0000\n F F12 1.0 0.6426789999999997 0.050643 0.425979 1.0000\n F F13 1.0 0.3393109999999998 0.26886 0.314422 1.0000\n F F14 1.0 0.660689 0.76886 0.6855779999999999 1.0000\n F F15 1.0 0.160689 0.26886 0.814422 1.0000\n F F16 1.0 0.839311 0.76886 0.18557799999999997 1.0000\n F F17 1.0 0.379083 0.757843 0.34055899999999995 1.0000\n F F18 1.0 0.6209169999999999 0.257843 0.659441 1.0000\n F F19 1.0 0.12091699999999996 0.757843 0.8405589999999997 1.0000\n F F20 1.0 0.8790829999999996 0.257843 0.15944099999999997 1.0000\n Be Be1 1.0 0.47076046699999996 0.27370436099999995 0.645697733 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "354f2c7e-0f77-4791-873a-99e86acacfdb", "mp_id": "mp-618177", "action_prompt": "Insert a Al atom in the line between atoms at indices 3 and 9, and the inserted atom must be 2.23 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Zn4Cl16\n_chemical_formula_sum \"K8 Zn4 Cl16\"\n_cell_length_a 7.1589231\n_cell_length_b 8.87527911\n_cell_length_c 12.57361805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7397561 0.48271921000000007 0.81949448 1.0000\n K K2 1.0 0.74273904 0.6178885400000002 0.42873775 1.0000\n K K3 1.0 0.23975610000000008 0.51728079 0.18050551999999995 1.0000\n K K4 1.0 0.74273904 0.11788854 0.07126225 1.0000\n K K5 1.0 0.24273904 0.88211146 0.9287377499999999 1.0000\n K K6 1.0 0.24273904 0.3821114600000001 0.57126225 1.0000\n K K7 1.0 0.7397561 0.98271921 0.68050552 1.0000\n K K8 1.0 0.23975610000000008 0.017280790000000004 0.31949448 1.0000\n Zn Zn1 1.0 0.25678635 0.78385016 0.57544297 1.0000\n Zn Zn2 1.0 0.7567863500000003 0.71614984 0.07544297 1.0000\n Zn Zn3 1.0 0.25678635 0.28385016 0.92455703 1.0000\n Zn Zn4 1.0 0.7567863500000003 0.21614984 0.42455702999999995 1.0000\n Cl Cl1 1.0 0.51193063 0.67368259 0.64874722 1.0000\n Cl Cl2 1.0 0.2456521700000001 0.18300096 0.09115388 1.0000\n Cl Cl3 1.0 0.01193063 0.32631741 0.35125278 1.0000\n Cl Cl4 1.0 0.2456521700000001 0.68300096 0.40884612 1.0000\n Cl Cl5 1.0 0.2902814 0.53447106 0.92598631 1.0000\n Cl Cl6 1.0 0.51193063 0.17368259 0.85125278 1.0000\n Cl Cl7 1.0 0.5068553 0.30836971 0.33711781 1.0000\n Cl Cl8 1.0 0.7456521700000001 0.31699904 0.5911538799999999 1.0000\n Cl Cl9 1.0 0.7902814000000002 0.96552894 0.42598631 1.0000\n Cl Cl10 1.0 0.0068553 0.19163029 0.83711781 1.0000\n Cl Cl11 1.0 0.7456521700000001 0.8169990400000003 0.9088461199999998 1.0000\n Cl Cl12 1.0 0.7902814000000002 0.46552894000000006 0.07401369 1.0000\n Cl Cl13 1.0 0.0068553 0.69163029 0.66288219 1.0000\n Cl Cl14 1.0 0.2902814 0.03447106000000001 0.57401369 1.0000\n Cl Cl15 1.0 0.5068553 0.8083697100000004 0.16288219 1.0000\n Cl Cl16 1.0 0.01193063 0.82631741 0.14874722 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Zn4Cl16Al\n_chemical_formula_sum \"K8 Zn4 Cl16 Al1\"\n_cell_length_a 7.1589231\n_cell_length_b 8.87527911\n_cell_length_c 12.57361805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7397561 0.48271921000000007 0.81949448 1.0000\n K K2 1.0 0.74273904 0.6178885400000002 0.42873775 1.0000\n K K3 1.0 0.23975610000000008 0.51728079 0.18050551999999995 1.0000\n K K4 1.0 0.74273904 0.11788854 0.07126225 1.0000\n K K5 1.0 0.24273904 0.88211146 0.9287377499999999 1.0000\n K K6 1.0 0.24273904 0.3821114600000001 0.57126225 1.0000\n K K7 1.0 0.7397561 0.98271921 0.68050552 1.0000\n K K8 1.0 0.23975610000000008 0.017280790000000004 0.31949448 1.0000\n Zn Zn1 1.0 0.25678635 0.78385016 0.57544297 1.0000\n Zn Zn2 1.0 0.7567863500000003 0.71614984 0.07544297 1.0000\n Zn Zn3 1.0 0.25678635 0.28385016 0.92455703 1.0000\n Zn Zn4 1.0 0.7567863500000003 0.21614984 0.42455702999999995 1.0000\n Cl Cl1 1.0 0.51193063 0.67368259 0.64874722 1.0000\n Cl Cl2 1.0 0.2456521700000001 0.18300096 0.09115388 1.0000\n Cl Cl3 1.0 0.01193063 0.32631741 0.35125278 1.0000\n Cl Cl4 1.0 0.2456521700000001 0.68300096 0.40884612 1.0000\n Cl Cl5 1.0 0.2902814 0.53447106 0.92598631 1.0000\n Cl Cl6 1.0 0.51193063 0.17368259 0.85125278 1.0000\n Cl Cl7 1.0 0.5068553 0.30836971 0.33711781 1.0000\n Cl Cl8 1.0 0.7456521700000001 0.31699904 0.5911538799999999 1.0000\n Cl Cl9 1.0 0.7902814000000002 0.96552894 0.42598631 1.0000\n Cl Cl10 1.0 0.0068553 0.19163029 0.83711781 1.0000\n Cl Cl11 1.0 0.7456521700000001 0.8169990400000003 0.9088461199999998 1.0000\n Cl Cl12 1.0 0.7902814000000002 0.46552894000000006 0.07401369 1.0000\n Cl Cl13 1.0 0.0068553 0.69163029 0.66288219 1.0000\n Cl Cl14 1.0 0.2902814 0.03447106000000001 0.57401369 1.0000\n Cl Cl15 1.0 0.5068553 0.8083697100000004 0.16288219 1.0000\n Cl Cl16 1.0 0.01193063 0.82631741 0.14874722 1.0000\n Al Al1 1.0 0.7486248628900001 0.3685600247 0.07301397168 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "161ac161-221f-4f37-a75b-2e096b0900b3", "mp_id": "mp-1217947", "action_prompt": "Insert a La atom in the line between atoms at indices 31 and 33, and the inserted atom must be 5.82 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Nb4Ag8O24La\n_chemical_formula_sum \"Ta4 Nb4 Ag8 O24 La1\"\n_cell_length_a 5.614271\n_cell_length_b 5.686728\n_cell_length_c 15.851884\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.252916 0.9812570000000002 0.875062 1.0000\n Ta Ta2 1.0 0.747084 0.5187430000000001 0.375062 1.0000\n Ta Ta3 1.0 0.252916 0.018743 0.12493800000000004 1.0000\n Ta Ta4 1.0 0.747084 0.48125700000000005 0.624938 1.0000\n Nb Nb1 1.0 0.7469959999999999 0.519448 0.125346 1.0000\n Nb Nb2 1.0 0.253004 0.9805520000000001 0.625346 1.0000\n Nb Nb3 1.0 0.7469959999999999 0.480552 0.8746540000000004 1.0000\n Nb Nb4 1.0 0.253004 0.019448 0.37465400000000015 1.0000\n Ag Ag1 1.0 0.748482 0.0 0.0 1.0000\n Ag Ag2 1.0 0.251518 0.49999999999999994 0.5 1.0000\n Ag Ag3 1.0 0.250256 0.49999999999999994 0.0 1.0000\n Ag Ag4 1.0 0.749744 0.0 0.5 1.0000\n Ag Ag5 1.0 0.752584 0.013182000000000003 0.249905 1.0000\n Ag Ag6 1.0 0.247416 0.4868180000000001 0.749905 1.0000\n Ag Ag7 1.0 0.752584 0.986818 0.750095 1.0000\n Ag Ag8 1.0 0.247416 0.513182 0.2500950000000002 1.0000\n O O1 1.0 0.4656199999999999 0.7148600000000002 0.11083800000000005 1.0000\n O O2 1.0 0.53438 0.7851400000000002 0.6108380000000003 1.0000\n O O3 1.0 0.4656199999999999 0.28514 0.8891620000000003 1.0000\n O O4 1.0 0.53438 0.21486 0.3891620000000002 1.0000\n O O5 1.0 0.532366 0.787167 0.8894800000000004 1.0000\n O O6 1.0 0.46763399999999994 0.712833 0.38948 1.0000\n O O7 1.0 0.532366 0.21283300000000005 0.11052000000000003 1.0000\n O O8 1.0 0.46763399999999994 0.287167 0.61052 1.0000\n O O9 1.0 0.807975 0.49999999999999994 0.0 1.0000\n O O10 1.0 0.192025 0.0 0.5 1.0000\n O O11 1.0 0.193036 0.0 0.0 1.0000\n O O12 1.0 0.806964 0.49999999999999994 0.5 1.0000\n O O13 1.0 0.691764 0.48158200000000007 0.250696 1.0000\n O O14 1.0 0.308236 0.018418 0.750696 1.0000\n O O15 1.0 0.691764 0.518418 0.749304 1.0000\n O O16 1.0 0.308236 0.9815820000000002 0.24930400000000008 1.0000\n O O17 1.0 0.9684069999999998 0.7782250000000002 0.139637 1.0000\n O O18 1.0 0.031593 0.7217750000000002 0.6396370000000003 1.0000\n O O19 1.0 0.9684069999999998 0.221775 0.8603630000000003 1.0000\n O O20 1.0 0.031593 0.27822500000000006 0.36036300000000016 1.0000\n O O21 1.0 0.033906 0.724237 0.8600120000000003 1.0000\n O O22 1.0 0.9660939999999999 0.775763 0.36001200000000017 1.0000\n O O23 1.0 0.033906 0.275763 0.13998800000000008 1.0000\n O O24 1.0 0.9660939999999999 0.22423700000000005 0.6399880000000003 1.0000\n La La1 1.0 0.06230037299999999 0.7506135770000002 0.5963100370000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a878ae6-77e9-40a7-af06-cd25afd62bad", "mp_id": "mp-1033433", "action_prompt": "Insert a Y atom in the line between atoms at indices 12 and 10, and the inserted atom must be 0.67 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrMg6NbO8\n_chemical_formula_sum \"Sr1 Mg6 Nb1 O8\"\n_cell_length_a 8.92237953\n_cell_length_b 4.49102413\n_cell_length_c 4.49102413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.2658066 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7341934 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.2658066 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7341934 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27408623 0.0 0.0 1.0000\n O O2 1.0 0.72591377 0.0 0.0 1.0000\n O O3 1.0 0.2622063 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7377937 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrMg6NbO8Y\n_chemical_formula_sum \"Sr1 Mg6 Nb1 O8 Y1\"\n_cell_length_a 8.92237953\n_cell_length_b 4.49102413\n_cell_length_c 4.49102413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.2658066 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.7341934 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.2658066 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.7341934 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27408623 0.0 0.0 1.0000\n O O2 1.0 0.72591377 0.0 0.0 1.0000\n O O3 1.0 0.2622063 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7377937 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Y Y1 1.0 0.0545389104 0.10399999999999997 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f379d8eb-889a-4ebd-ae64-4bfad7def277", "mp_id": "mp-1193262", "action_prompt": "Insert a Db atom in the line between atoms at indices 1 and 24, and the inserted atom must be 1.04 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Fe18Si8\n_chemical_formula_sum \"Ce2 Fe18 Si8\"\n_cell_length_a 7.791859\n_cell_length_b 7.791859\n_cell_length_c 7.97863255\n_cell_angle_alpha 119.22859988999998\n_cell_angle_beta 119.22859988999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7500000000000003 0.7500000000000003 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.25 0.25 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.299281 0.566737 0.0 1.0000\n Fe Fe2 1.0 0.7007190000000001 0.433263 0.0 1.0000\n Fe Fe3 1.0 0.200719 0.066737 0.0 1.0000\n Fe Fe4 1.0 0.799281 0.9332630000000003 0.0 1.0000\n Fe Fe5 1.0 0.433263 0.299281 0.0 1.0000\n Fe Fe6 1.0 0.566737 0.7007190000000001 0.0 1.0000\n Fe Fe7 1.0 0.9332630000000003 0.200719 0.0 1.0000\n Fe Fe8 1.0 0.066737 0.799281 0.0 1.0000\n Fe Fe9 1.0 0.554928 0.30289 0.357818 1.0000\n Fe Fe10 1.0 0.80289 0.05492800000000003 0.357818 1.0000\n Fe Fe11 1.0 0.30289 0.80289 0.357818 1.0000\n Fe Fe12 1.0 0.05492800000000003 0.554928 0.357818 1.0000\n Fe Fe13 1.0 0.445072 0.6971100000000003 0.642182 1.0000\n Fe Fe14 1.0 0.19711 0.945072 0.642182 1.0000\n Fe Fe15 1.0 0.6971100000000003 0.19711 0.642182 1.0000\n Fe Fe16 1.0 0.945072 0.445072 0.642182 1.0000\n Fe Fe17 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe18 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si1 1.0 0.949566 0.792339 0.241905 1.0000\n Si Si2 1.0 0.2923390000000002 0.449566 0.241905 1.0000\n Si Si3 1.0 0.792339 0.2923390000000002 0.241905 1.0000\n Si Si4 1.0 0.449566 0.949566 0.241905 1.0000\n Si Si5 1.0 0.050434000000000145 0.20766100000000018 0.758095 1.0000\n Si Si6 1.0 0.707661 0.5504340000000003 0.758095 1.0000\n Si Si7 1.0 0.20766100000000018 0.707661 0.758095 1.0000\n Si Si8 1.0 0.5504340000000003 0.050434000000000145 0.758095 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Fe18Si8Db\n_chemical_formula_sum \"Ce2 Fe18 Si8 Db1\"\n_cell_length_a 7.791859\n_cell_length_b 7.791859\n_cell_length_c 7.97863255\n_cell_angle_alpha 119.22859988999998\n_cell_angle_beta 119.22859988999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7500000000000003 0.7500000000000003 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.25 0.25 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.299281 0.566737 0.0 1.0000\n Fe Fe2 1.0 0.7007190000000001 0.433263 0.0 1.0000\n Fe Fe3 1.0 0.200719 0.066737 0.0 1.0000\n Fe Fe4 1.0 0.799281 0.9332630000000003 0.0 1.0000\n Fe Fe5 1.0 0.433263 0.299281 0.0 1.0000\n Fe Fe6 1.0 0.566737 0.7007190000000001 0.0 1.0000\n Fe Fe7 1.0 0.9332630000000003 0.200719 0.0 1.0000\n Fe Fe8 1.0 0.066737 0.799281 0.0 1.0000\n Fe Fe9 1.0 0.554928 0.30289 0.357818 1.0000\n Fe Fe10 1.0 0.80289 0.05492800000000003 0.357818 1.0000\n Fe Fe11 1.0 0.30289 0.80289 0.357818 1.0000\n Fe Fe12 1.0 0.05492800000000003 0.554928 0.357818 1.0000\n Fe Fe13 1.0 0.445072 0.6971100000000003 0.642182 1.0000\n Fe Fe14 1.0 0.19711 0.945072 0.642182 1.0000\n Fe Fe15 1.0 0.6971100000000003 0.19711 0.642182 1.0000\n Fe Fe16 1.0 0.945072 0.445072 0.642182 1.0000\n Fe Fe17 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe18 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si1 1.0 0.949566 0.792339 0.241905 1.0000\n Si Si2 1.0 0.2923390000000002 0.449566 0.241905 1.0000\n Si Si3 1.0 0.792339 0.2923390000000002 0.241905 1.0000\n Si Si4 1.0 0.449566 0.949566 0.241905 1.0000\n Si Si5 1.0 0.050434000000000145 0.20766100000000018 0.758095 1.0000\n Si Si6 1.0 0.707661 0.5504340000000003 0.758095 1.0000\n Si Si7 1.0 0.20766100000000018 0.707661 0.758095 1.0000\n Si Si8 1.0 0.5504340000000003 0.050434000000000145 0.758095 1.0000\n Db Db1 1.0 0.18613888000000006 0.23645152000000005 0.5825904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "546acb4d-5a1b-4015-b96e-f665adf2ea95", "mp_id": "mp-1200661", "action_prompt": "Insert a Ni atom in the line between atoms at indices 25 and 15, and the inserted atom must be 5.79 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Na12In36\n_chemical_formula_sum \"K4 Na12 In36\"\n_cell_length_a 9.90093006\n_cell_length_b 9.90093006\n_cell_length_c 17.79098968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.70560703999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.46605659 0.53394341 0.34148318 1.0000\n K K2 1.0 0.53394341 0.46605659 0.65851682 1.0000\n K K3 1.0 0.03394341000000003 0.96605659 0.84148318 1.0000\n K K4 1.0 0.9660565900000001 0.03394340999999999 0.15851682 1.0000\n Na Na1 1.0 0.95991656 0.4240333 0.08947029 1.0000\n Na Na2 1.0 0.4240333 0.95991656 0.9105297100000002 1.0000\n Na Na3 1.0 0.9240333 0.4599165599999999 0.58947029 1.0000\n Na Na4 1.0 0.45991656 0.9240333 0.41052971 1.0000\n Na Na5 1.0 0.04008344 0.5759667 0.9105297100000002 1.0000\n Na Na6 1.0 0.5759667 0.04008343999999999 0.08947029 1.0000\n Na Na7 1.0 0.07596670000000007 0.54008344 0.41052971 1.0000\n Na Na8 1.0 0.54008344 0.0759667 0.58947029 1.0000\n Na Na9 1.0 0.86470408 0.63529592 0.25 1.0000\n Na Na10 1.0 0.63529592 0.8647040799999999 0.75 1.0000\n Na Na11 1.0 0.13529591999999993 0.3647040799999999 0.75 1.0000\n Na Na12 1.0 0.36470408 0.13529592 0.25 1.0000\n In In1 1.0 0.6039998700000001 0.39600013 0.13934259 1.0000\n In In2 1.0 0.39600013 0.60399987 0.86065741 1.0000\n In In3 1.0 0.8960001300000001 0.10399986999999998 0.63934259 1.0000\n In In4 1.0 0.10399986999999988 0.89600013 0.36065741 1.0000\n In In5 1.0 0.66266354 0.33733646 0.9770921899999999 1.0000\n In In6 1.0 0.33733646 0.66266354 0.02290781 1.0000\n In In7 1.0 0.8373364599999998 0.16266354 0.4770921900000001 1.0000\n In In8 1.0 0.1626635399999999 0.8373364599999996 0.52290781 1.0000\n In In9 1.0 0.8395535900000001 0.67681241 0.03801413 1.0000\n In In10 1.0 0.67681241 0.83955359 0.96198587 1.0000\n In In11 1.0 0.17681241 0.33955359 0.53801413 1.0000\n In In12 1.0 0.33955359 0.17681240999999998 0.4619858700000001 1.0000\n In In13 1.0 0.16044640999999993 0.32318758999999986 0.96198587 1.0000\n In In14 1.0 0.32318759 0.16044641 0.03801413 1.0000\n In In15 1.0 0.82318759 0.66044641 0.4619858700000001 1.0000\n In In16 1.0 0.6604464099999999 0.8231875899999999 0.53801413 1.0000\n In In17 1.0 0.29276676 0.40667736 0.13021636 1.0000\n In In18 1.0 0.40667736000000004 0.29276676 0.86978364 1.0000\n In In19 1.0 0.90667736 0.7927667599999997 0.63021636 1.0000\n In In20 1.0 0.7927667599999998 0.9066773599999997 0.36978364 1.0000\n In In21 1.0 0.70723324 0.59332264 0.86978364 1.0000\n In In22 1.0 0.59332264 0.70723324 0.13021636 1.0000\n In In23 1.0 0.09332264 0.20723324 0.36978364 1.0000\n In In24 1.0 0.20723323999999999 0.09332263999999997 0.63021636 1.0000\n In In25 1.0 0.82643615 0.17356384999999994 0.91363905 1.0000\n In In26 1.0 0.17356385000000002 0.82643615 0.08636095 1.0000\n In In27 1.0 0.67356385 0.3264361499999999 0.41363905 1.0000\n In In28 1.0 0.32643614999999987 0.6735638499999997 0.58636095 1.0000\n In In29 1.0 0.5870492299999999 0.9129507699999999 0.25 1.0000\n In In30 1.0 0.91295077 0.5870492299999999 0.75 1.0000\n In In31 1.0 0.41295076999999997 0.08704923 0.75 1.0000\n In In32 1.0 0.08704922999999992 0.41295076999999986 0.25 1.0000\n In In33 1.0 0.74238321 0.25761679 0.25543796 1.0000\n In In34 1.0 0.25761679 0.74238321 0.74456204 1.0000\n In In35 1.0 0.75761679 0.24238321 0.75543796 1.0000\n In In36 1.0 0.2423832099999998 0.7576167899999997 0.24456203999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Na12In36Ni\n_chemical_formula_sum \"K4 Na12 In36 Ni1\"\n_cell_length_a 9.90093006\n_cell_length_b 9.90093006\n_cell_length_c 17.79098968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.70560703999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.46605659 0.53394341 0.34148318 1.0000\n K K2 1.0 0.53394341 0.46605659 0.65851682 1.0000\n K K3 1.0 0.03394341000000003 0.96605659 0.84148318 1.0000\n K K4 1.0 0.9660565900000001 0.03394340999999999 0.15851682 1.0000\n Na Na1 1.0 0.95991656 0.4240333 0.08947029 1.0000\n Na Na2 1.0 0.4240333 0.95991656 0.9105297100000002 1.0000\n Na Na3 1.0 0.9240333 0.4599165599999999 0.58947029 1.0000\n Na Na4 1.0 0.45991656 0.9240333 0.41052971 1.0000\n Na Na5 1.0 0.04008344 0.5759667 0.9105297100000002 1.0000\n Na Na6 1.0 0.5759667 0.04008343999999999 0.08947029 1.0000\n Na Na7 1.0 0.07596670000000007 0.54008344 0.41052971 1.0000\n Na Na8 1.0 0.54008344 0.0759667 0.58947029 1.0000\n Na Na9 1.0 0.86470408 0.63529592 0.25 1.0000\n Na Na10 1.0 0.63529592 0.8647040799999999 0.75 1.0000\n Na Na11 1.0 0.13529591999999993 0.3647040799999999 0.75 1.0000\n Na Na12 1.0 0.36470408 0.13529592 0.25 1.0000\n In In1 1.0 0.6039998700000001 0.39600013 0.13934259 1.0000\n In In2 1.0 0.39600013 0.60399987 0.86065741 1.0000\n In In3 1.0 0.8960001300000001 0.10399986999999998 0.63934259 1.0000\n In In4 1.0 0.10399986999999988 0.89600013 0.36065741 1.0000\n In In5 1.0 0.66266354 0.33733646 0.9770921899999999 1.0000\n In In6 1.0 0.33733646 0.66266354 0.02290781 1.0000\n In In7 1.0 0.8373364599999998 0.16266354 0.4770921900000001 1.0000\n In In8 1.0 0.1626635399999999 0.8373364599999996 0.52290781 1.0000\n In In9 1.0 0.8395535900000001 0.67681241 0.03801413 1.0000\n In In10 1.0 0.67681241 0.83955359 0.96198587 1.0000\n In In11 1.0 0.17681241 0.33955359 0.53801413 1.0000\n In In12 1.0 0.33955359 0.17681240999999998 0.4619858700000001 1.0000\n In In13 1.0 0.16044640999999993 0.32318758999999986 0.96198587 1.0000\n In In14 1.0 0.32318759 0.16044641 0.03801413 1.0000\n In In15 1.0 0.82318759 0.66044641 0.4619858700000001 1.0000\n In In16 1.0 0.6604464099999999 0.8231875899999999 0.53801413 1.0000\n In In17 1.0 0.29276676 0.40667736 0.13021636 1.0000\n In In18 1.0 0.40667736000000004 0.29276676 0.86978364 1.0000\n In In19 1.0 0.90667736 0.7927667599999997 0.63021636 1.0000\n In In20 1.0 0.7927667599999998 0.9066773599999997 0.36978364 1.0000\n In In21 1.0 0.70723324 0.59332264 0.86978364 1.0000\n In In22 1.0 0.59332264 0.70723324 0.13021636 1.0000\n In In23 1.0 0.09332264 0.20723324 0.36978364 1.0000\n In In24 1.0 0.20723323999999999 0.09332263999999997 0.63021636 1.0000\n In In25 1.0 0.82643615 0.17356384999999994 0.91363905 1.0000\n In In26 1.0 0.17356385000000002 0.82643615 0.08636095 1.0000\n In In27 1.0 0.67356385 0.3264361499999999 0.41363905 1.0000\n In In28 1.0 0.32643614999999987 0.6735638499999997 0.58636095 1.0000\n In In29 1.0 0.5870492299999999 0.9129507699999999 0.25 1.0000\n In In30 1.0 0.91295077 0.5870492299999999 0.75 1.0000\n In In31 1.0 0.41295076999999997 0.08704923 0.75 1.0000\n In In32 1.0 0.08704922999999992 0.41295076999999986 0.25 1.0000\n In In33 1.0 0.74238321 0.25761679 0.25543796 1.0000\n In In34 1.0 0.25761679 0.74238321 0.74456204 1.0000\n In In35 1.0 0.75761679 0.24238321 0.75543796 1.0000\n In In36 1.0 0.2423832099999998 0.7576167899999997 0.24456203999999998 1.0000\n Ni Ni1 1.0 0.5485358863700002 0.5501036876300001 0.66935967743 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a02f841a-9f78-4ace-bee9-0d7965cbe2a7", "mp_id": "mp-23702", "action_prompt": "Insert a B atom in the line between atoms at indices 2 and 12, and the inserted atom must be 3.22 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4H8N4\n_chemical_formula_sum \"Li4 H8 N4\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4H8N4B\n_chemical_formula_sum \"Li4 H8 N4 B1\"\n_cell_length_a 4.93582519\n_cell_length_b 4.93582403\n_cell_length_c 6.17904506\n_cell_angle_alpha 113.54069253\n_cell_angle_beta 113.54068121000002\n_cell_angle_gamma 89.99999577999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.006634970000000001 0.50663497 0.013269930000000001 1.0000\n Li Li3 1.0 0.4933650300000002 0.9933650300000002 0.9867300700000002 1.0000\n Li Li4 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.70720873 0.78943911 0.24788739000000004 1.0000\n H H2 1.0 0.54155071 0.29279127 0.75211261 1.0000\n H H3 1.0 0.21056089000000003 0.45932134 0.75211261 1.0000\n H H4 1.0 0.54067866 0.45844929 0.24788739000000004 1.0000\n H H5 1.0 0.9625196500000001 0.07952618000000006 0.3852590100000001 1.0000\n H H6 1.0 0.42274036000000004 0.30573283 0.3852590100000001 1.0000\n H H7 1.0 0.92047382 0.57725964 0.61474099 1.0000\n H H8 1.0 0.69426717 0.03748035000000001 0.61474099 1.0000\n N N1 1.0 0.3463979800000001 0.36134275 0.23113725 1.0000\n N N2 1.0 0.1302045 0.65360202 0.76886275 1.0000\n N N3 1.0 0.63865725 0.11525872999999998 0.76886275 1.0000\n N N4 1.0 0.8847412699999999 0.8697954999999999 0.23113725 1.0000\n B B1 1.0 0.38108220380000013 0.51050000808 0.40945715552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "479c0f40-4d28-4793-87bd-bd7033cefb41", "mp_id": "mp-1026931", "action_prompt": "Insert a Au atom in the line between atoms at indices 7 and 8, and the inserted atom must be 1.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo3WSe4S2\n_chemical_formula_sum \"Te2 Mo3 W1 Se4 S2\"\n_cell_length_a 3.34707973\n_cell_length_b 3.34707973\n_cell_length_c 38.097169\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999471999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.419547 1.0000\n Te Te2 1.0 0.333333 0.666667 0.51968 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093925 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281788 1.0000\n Mo Mo3 1.0 0.333333 0.666667 0.657587 1.0000\n W W1 1.0 0.0 0.0 0.46963 1.0000\n Se Se1 1.0 0.0 0.0 0.701345 1.0000\n Se Se2 1.0 0.333333 0.666667 0.050168 1.0000\n Se Se3 1.0 0.333333 0.666667 0.13769 1.0000\n Se Se4 1.0 0.0 0.0 0.613803 1.0000\n S S1 1.0 0.0 0.0 0.321596 1.0000\n S S2 1.0 0.0 0.0 0.24199 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo3WSe4S2Au\n_chemical_formula_sum \"Te2 Mo3 W1 Se4 S2 Au1\"\n_cell_length_a 3.34707973\n_cell_length_b 3.34707973\n_cell_length_c 38.097169\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999471999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.419547 1.0000\n Te Te2 1.0 0.333333 0.666667 0.51968 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093925 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281788 1.0000\n Mo Mo3 1.0 0.333333 0.666667 0.657587 1.0000\n W W1 1.0 0.0 0.0 0.46963 1.0000\n Se Se1 1.0 0.0 0.0 0.701345 1.0000\n Se Se2 1.0 0.333333 0.666667 0.050168 1.0000\n Se Se3 1.0 0.333333 0.666667 0.13769 1.0000\n Se Se4 1.0 0.0 0.0 0.613803 1.0000\n S S1 1.0 0.0 0.0 0.321596 1.0000\n S S2 1.0 0.0 0.0 0.24199 1.0000\n Au Au1 1.0 0.333333 0.666667 0.076337078 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6eb3eab1-51d8-4ea0-a008-93bdb4dfeb4f", "mp_id": "mp-2230054", "action_prompt": "Insert a Os atom in the line between atoms at indices 14 and 12, and the inserted atom must be 1.19 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu6O2F10\n_chemical_formula_sum \"Mg1 Cu6 O2 F10\"\n_cell_length_a 7.94494959\n_cell_length_b 5.121785429999999\n_cell_length_c 5.64517934\n_cell_angle_alpha 95.16250544\n_cell_angle_beta 92.9587146\n_cell_angle_gamma 84.02053913999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49597673 0.99893895 0.9799067400000001 1.0000\n Cu Cu1 1.0 0.98914446 0.025568490000000003 0.9797729600000001 1.0000\n Cu Cu2 1.0 0.9853686500000001 0.43743321 0.54217235 1.0000\n Cu Cu3 1.0 0.2984740799999997 0.91237353 0.37757279999999993 1.0000\n Cu Cu4 1.0 0.65117073 0.5181148 0.17112743 1.0000\n Cu Cu5 1.0 0.31426720999999985 0.50599006 0.86481292 1.0000\n Cu Cu6 1.0 0.70927308 0.05484286 0.58390479 1.0000\n O O1 1.0 0.42297344000000003 0.68662327 0.13715665 1.0000\n O O2 1.0 0.90527004 0.18027818 0.71156622 1.0000\n F F1 1.0 0.2666637299999999 0.17158939 0.030437360000000004 1.0000\n F F2 1.0 0.07378186 0.8523315 0.25938384 1.0000\n F F3 1.0 0.22762003 0.29204732 0.5574283 1.0000\n F F4 1.0 0.101527 0.7286561999999999 0.7904156699999999 1.0000\n F F5 1.0 0.5712123999999996 0.20135613 0.29363267 1.0000\n F F6 1.0 0.4621347599999998 0.84737949 0.64042504 1.0000\n F F7 1.0 0.8843081299999996 0.31379998 0.18235214000000002 1.0000\n F F8 1.0 0.7846059 0.68487802 0.49615834 1.0000\n F F9 1.0 0.5574286 0.30020572 0.81314093 1.0000\n F F10 1.0 0.72379819 0.80148191 0.00529985 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu6O2F10Os\n_chemical_formula_sum \"Mg1 Cu6 O2 F10 Os1\"\n_cell_length_a 7.94494959\n_cell_length_b 5.121785429999999\n_cell_length_c 5.64517934\n_cell_angle_alpha 95.16250544\n_cell_angle_beta 92.9587146\n_cell_angle_gamma 84.02053913999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49597673 0.99893895 0.9799067400000001 1.0000\n Cu Cu1 1.0 0.98914446 0.025568490000000003 0.9797729600000001 1.0000\n Cu Cu2 1.0 0.9853686500000001 0.43743321 0.54217235 1.0000\n Cu Cu3 1.0 0.2984740799999997 0.91237353 0.37757279999999993 1.0000\n Cu Cu4 1.0 0.65117073 0.5181148 0.17112743 1.0000\n Cu Cu5 1.0 0.31426720999999985 0.50599006 0.86481292 1.0000\n Cu Cu6 1.0 0.70927308 0.05484286 0.58390479 1.0000\n O O1 1.0 0.42297344000000003 0.68662327 0.13715665 1.0000\n O O2 1.0 0.90527004 0.18027818 0.71156622 1.0000\n F F1 1.0 0.2666637299999999 0.17158939 0.030437360000000004 1.0000\n F F2 1.0 0.07378186 0.8523315 0.25938384 1.0000\n F F3 1.0 0.22762003 0.29204732 0.5574283 1.0000\n F F4 1.0 0.101527 0.7286561999999999 0.7904156699999999 1.0000\n F F5 1.0 0.5712123999999996 0.20135613 0.29363267 1.0000\n F F6 1.0 0.4621347599999998 0.84737949 0.64042504 1.0000\n F F7 1.0 0.8843081299999996 0.31379998 0.18235214000000002 1.0000\n F F8 1.0 0.7846059 0.68487802 0.49615834 1.0000\n F F9 1.0 0.5574286 0.30020572 0.81314093 1.0000\n F F10 1.0 0.72379819 0.80148191 0.00529985 1.0000\n Os Os1 1.0 0.32618563447999993 0.80262080967 0.69697150751 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78e6999b-c0da-420f-8cdd-8bd263859498", "mp_id": "mp-850249", "action_prompt": "Insert a K atom in the line between atoms at indices 11 and 16, and the inserted atom must be 2.68 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8S10\n_chemical_formula_sum \"Fe8 S10\"\n_cell_length_a 7.85387303\n_cell_length_b 7.85835612\n_cell_length_c 10.20474771\n_cell_angle_alpha 89.26431358\n_cell_angle_beta 91.28775421000002\n_cell_angle_gamma 90.00550234999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.292097 0.096496 0.996272 1.0000\n Fe Fe2 1.0 0.594979 0.205013 0.995202 1.0000\n Fe Fe3 1.0 0.900885 0.293827 0.004511 1.0000\n Fe Fe4 1.0 0.204435 0.401952 0.005757 1.0000\n Fe Fe5 1.0 0.70781 0.903421 0.9963420000000001 1.0000\n Fe Fe6 1.0 0.404802 0.794549 0.994856 1.0000\n Fe Fe7 1.0 0.099235 0.7061 0.004245 1.0000\n Fe Fe8 1.0 0.795662 0.597753 0.00558 1.0000\n S S1 1.0 0.79002 0.110297 0.875404 1.0000\n S S2 1.0 0.108465 0.200971 0.124403 1.0000\n S S3 1.0 0.386069 0.297795 0.8768510000000002 1.0000\n S S4 1.0 0.704971 0.390469 0.122272 1.0000\n S S5 1.0 0.996479 0.501789 0.883934 1.0000\n S S6 1.0 0.203201 0.893574 0.8749820000000001 1.0000\n S S7 1.0 0.898737 0.794512 0.124174 1.0000\n S S8 1.0 0.607014 0.70622 0.876249 1.0000\n S S9 1.0 0.301871 0.605546 0.122291 1.0000\n S S10 1.0 0.503268 0.9977169999999996 0.116675 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8S10K\n_chemical_formula_sum \"Fe8 S10 K1\"\n_cell_length_a 7.85387303\n_cell_length_b 7.85835612\n_cell_length_c 10.20474771\n_cell_angle_alpha 89.26431358\n_cell_angle_beta 91.28775421000002\n_cell_angle_gamma 90.00550234999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.292097 0.096496 0.996272 1.0000\n Fe Fe2 1.0 0.594979 0.205013 0.995202 1.0000\n Fe Fe3 1.0 0.900885 0.293827 0.004511 1.0000\n Fe Fe4 1.0 0.204435 0.401952 0.005757 1.0000\n Fe Fe5 1.0 0.70781 0.903421 0.9963420000000001 1.0000\n Fe Fe6 1.0 0.404802 0.794549 0.994856 1.0000\n Fe Fe7 1.0 0.099235 0.7061 0.004245 1.0000\n Fe Fe8 1.0 0.795662 0.597753 0.00558 1.0000\n S S1 1.0 0.79002 0.110297 0.875404 1.0000\n S S2 1.0 0.108465 0.200971 0.124403 1.0000\n S S3 1.0 0.386069 0.297795 0.8768510000000002 1.0000\n S S4 1.0 0.704971 0.390469 0.122272 1.0000\n S S5 1.0 0.996479 0.501789 0.883934 1.0000\n S S6 1.0 0.203201 0.893574 0.8749820000000001 1.0000\n S S7 1.0 0.898737 0.794512 0.124174 1.0000\n S S8 1.0 0.607014 0.70622 0.876249 1.0000\n S S9 1.0 0.301871 0.605546 0.122291 1.0000\n S S10 1.0 0.503268 0.9977169999999996 0.116675 1.0000\n K K1 1.0 0.40385530000000003 0.551131519 0.122286193 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32d22eef-e072-4c53-94ca-b8576c29db4d", "mp_id": "mp-1223914", "action_prompt": "Insert a Mo atom in the line between atoms at indices 12 and 14, and the inserted atom must be 4.14 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4ZrAl15\n_chemical_formula_sum \"Ho4 Zr1 Al15\"\n_cell_length_a 4.207757\n_cell_length_b 4.207757\n_cell_length_c 21.101916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.19781300000000002 1.0000\n Ho Ho2 1.0 0.0 0.0 0.399622 1.0000\n Ho Ho3 1.0 0.0 0.0 0.600378 1.0000\n Ho Ho4 1.0 0.0 0.0 0.802187 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.4999999999999999 0.198377 1.0000\n Al Al3 1.0 0.4999999999999999 0.4999999999999999 0.39949 1.0000\n Al Al4 1.0 0.4999999999999999 0.4999999999999999 0.60051 1.0000\n Al Al5 1.0 0.4999999999999999 0.4999999999999999 0.801623 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.096562 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.299157 1.0000\n Al Al8 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al9 1.0 0.4999999999999999 0.0 0.700843 1.0000\n Al Al10 1.0 0.4999999999999999 0.0 0.903438 1.0000\n Al Al11 1.0 0.0 0.4999999999999999 0.096562 1.0000\n Al Al12 1.0 0.0 0.4999999999999999 0.299157 1.0000\n Al Al13 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Al Al14 1.0 0.0 0.4999999999999999 0.700843 1.0000\n Al Al15 1.0 0.0 0.4999999999999999 0.903438 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4ZrAl15Mo\n_chemical_formula_sum \"Ho4 Zr1 Al15 Mo1\"\n_cell_length_a 4.207757\n_cell_length_b 4.207757\n_cell_length_c 21.101916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.0 0.19781300000000002 1.0000\n Ho Ho2 1.0 0.0 0.0 0.399622 1.0000\n Ho Ho3 1.0 0.0 0.0 0.600378 1.0000\n Ho Ho4 1.0 0.0 0.0 0.802187 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.4999999999999999 0.198377 1.0000\n Al Al3 1.0 0.4999999999999999 0.4999999999999999 0.39949 1.0000\n Al Al4 1.0 0.4999999999999999 0.4999999999999999 0.60051 1.0000\n Al Al5 1.0 0.4999999999999999 0.4999999999999999 0.801623 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.096562 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.299157 1.0000\n Al Al8 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al9 1.0 0.4999999999999999 0.0 0.700843 1.0000\n Al Al10 1.0 0.4999999999999999 0.0 0.903438 1.0000\n Al Al11 1.0 0.0 0.4999999999999999 0.096562 1.0000\n Al Al12 1.0 0.0 0.4999999999999999 0.299157 1.0000\n Al Al13 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Al Al14 1.0 0.0 0.4999999999999999 0.700843 1.0000\n Al Al15 1.0 0.0 0.4999999999999999 0.903438 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.0 0.696070868 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01423a5c-6259-4cda-ab6a-225b3302c97b", "mp_id": "mp-2231066", "action_prompt": "Insert a Mo atom in the line between atoms at indices 6 and 13, and the inserted atom must be 5.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8MgTi2O8\n_chemical_formula_sum \"K8 Mg1 Ti2 O8\"\n_cell_length_a 8.18203921\n_cell_length_b 8.18203921\n_cell_length_c 6.64335206\n_cell_angle_alpha 106.62125926\n_cell_angle_beta 106.62125926\n_cell_angle_gamma 79.53757545999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.16775243999999997 0.83224756 0.49999999999999994 1.0000\n K K2 1.0 0.14171961 0.85828039 0.0 1.0000\n K K3 1.0 0.57246679 0.87508634 0.24620183000000007 1.0000\n K K4 1.0 0.12491365999999998 0.42753321 0.75379817 1.0000\n K K5 1.0 0.4275332100000001 0.12491366 0.75379817 1.0000\n K K6 1.0 0.8750863399999999 0.5724667900000003 0.24620183000000007 1.0000\n K K7 1.0 0.85828039 0.14171961 0.0 1.0000\n K K8 1.0 0.83224756 0.16775244 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25676873000000006 0.25676873 0.27334218000000005 1.0000\n Ti Ti2 1.0 0.74323127 0.74323127 0.7266578200000002 1.0000\n O O1 1.0 0.22561089999999998 0.49105914000000017 0.39275368 1.0000\n O O2 1.0 0.50894086 0.7743891 0.60724632 1.0000\n O O3 1.0 0.17931604000000004 0.17931604000000004 0.9757643900000001 1.0000\n O O4 1.0 0.14168912999999997 0.14168913 0.38345679 1.0000\n O O5 1.0 0.8206839600000001 0.82068396 0.024235610000000005 1.0000\n O O6 1.0 0.85831087 0.85831087 0.6165432100000001 1.0000\n O O7 1.0 0.7743891 0.50894086 0.60724632 1.0000\n O O8 1.0 0.49105914000000006 0.2256109 0.39275368 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8MgTi2O8Mo\n_chemical_formula_sum \"K8 Mg1 Ti2 O8 Mo1\"\n_cell_length_a 8.18203921\n_cell_length_b 8.18203921\n_cell_length_c 6.64335206\n_cell_angle_alpha 106.62125926\n_cell_angle_beta 106.62125926\n_cell_angle_gamma 79.53757545999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.16775243999999997 0.83224756 0.49999999999999994 1.0000\n K K2 1.0 0.14171961 0.85828039 0.0 1.0000\n K K3 1.0 0.57246679 0.87508634 0.24620183000000007 1.0000\n K K4 1.0 0.12491365999999998 0.42753321 0.75379817 1.0000\n K K5 1.0 0.4275332100000001 0.12491366 0.75379817 1.0000\n K K6 1.0 0.8750863399999999 0.5724667900000003 0.24620183000000007 1.0000\n K K7 1.0 0.85828039 0.14171961 0.0 1.0000\n K K8 1.0 0.83224756 0.16775244 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25676873000000006 0.25676873 0.27334218000000005 1.0000\n Ti Ti2 1.0 0.74323127 0.74323127 0.7266578200000002 1.0000\n O O1 1.0 0.22561089999999998 0.49105914000000017 0.39275368 1.0000\n O O2 1.0 0.50894086 0.7743891 0.60724632 1.0000\n O O3 1.0 0.17931604000000004 0.17931604000000004 0.9757643900000001 1.0000\n O O4 1.0 0.14168912999999997 0.14168913 0.38345679 1.0000\n O O5 1.0 0.8206839600000001 0.82068396 0.024235610000000005 1.0000\n O O6 1.0 0.85831087 0.85831087 0.6165432100000001 1.0000\n O O7 1.0 0.7743891 0.50894086 0.60724632 1.0000\n O O8 1.0 0.49105914000000006 0.2256109 0.39275368 1.0000\n Mo Mo1 1.0 0.47194967485000017 0.16311197867 0.5552099379100001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ddfab35-7945-4c3e-8f6d-8bcb205b0d5b", "mp_id": "mp-42981", "action_prompt": "Insert a Mo atom in the line between atoms at indices 21 and 28, and the inserted atom must be 1.31 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Gd4Ti4Nb4O24F4\n_chemical_formula_sum \"Na4 Gd4 Ti4 Nb4 O24 F4\"\n_cell_length_a 7.355463\n_cell_length_b 7.355463\n_cell_length_c 10.410171\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.769365 0.0 0.25 1.0000\n Na Na2 1.0 0.0 0.769365 0.0 1.0000\n Na Na3 1.0 0.0 0.230635 0.4999999999999999 1.0000\n Na Na4 1.0 0.230635 0.0 0.75 1.0000\n Gd Gd1 1.0 0.49999999999999994 0.7835809999999996 0.0 1.0000\n Gd Gd2 1.0 0.216419 0.49999999999999994 0.75 1.0000\n Gd Gd3 1.0 0.49999999999999994 0.216419 0.4999999999999999 1.0000\n Gd Gd4 1.0 0.7835809999999996 0.49999999999999994 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.267112 0.0 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.7328879999999998 0.4999999999999999 1.0000\n Ti Ti3 1.0 0.267112 0.49999999999999994 0.25 1.0000\n Ti Ti4 1.0 0.7328879999999998 0.49999999999999994 0.75 1.0000\n Nb Nb1 1.0 0.740295 0.0 0.75 1.0000\n Nb Nb2 1.0 0.0 0.740295 0.4999999999999999 1.0000\n Nb Nb3 1.0 0.0 0.259705 0.0 1.0000\n Nb Nb4 1.0 0.259705 0.0 0.25 1.0000\n O O1 1.0 0.064192 0.9358079999999996 0.375 1.0000\n O O2 1.0 0.250969 0.723295 0.574019 1.0000\n O O3 1.0 0.451891 0.9468349999999999 0.382951 1.0000\n O O4 1.0 0.548109 0.05316499999999998 0.8829509999999999 1.0000\n O O5 1.0 0.54506 0.45494 0.8749999999999999 1.0000\n O O6 1.0 0.548109 0.9468349999999999 0.617049 1.0000\n O O7 1.0 0.749031 0.276705 0.074019 1.0000\n O O8 1.0 0.723295 0.749031 0.824019 1.0000\n O O9 1.0 0.749031 0.723295 0.425981 1.0000\n O O10 1.0 0.723295 0.250969 0.675981 1.0000\n O O11 1.0 0.9358079999999996 0.9358079999999996 0.625 1.0000\n O O12 1.0 0.9358079999999996 0.064192 0.8749999999999999 1.0000\n O O13 1.0 0.9468349999999999 0.451891 0.8670489999999998 1.0000\n O O14 1.0 0.05316499999999998 0.451891 0.132951 1.0000\n O O15 1.0 0.05316499999999998 0.548109 0.367049 1.0000\n O O16 1.0 0.064192 0.064192 0.125 1.0000\n O O17 1.0 0.250969 0.276705 0.925981 1.0000\n O O18 1.0 0.276705 0.250969 0.324019 1.0000\n O O19 1.0 0.276705 0.749031 0.17598099999999997 1.0000\n O O20 1.0 0.451891 0.05316499999999998 0.11704900000000001 1.0000\n O O21 1.0 0.45494 0.54506 0.375 1.0000\n O O22 1.0 0.45494 0.45494 0.125 1.0000\n O O23 1.0 0.54506 0.54506 0.625 1.0000\n O O24 1.0 0.9468349999999999 0.548109 0.632951 1.0000\n F F1 1.0 0.7527459999999997 0.7527459999999997 0.125 1.0000\n F F2 1.0 0.247254 0.247254 0.625 1.0000\n F F3 1.0 0.7527459999999997 0.247254 0.375 1.0000\n F F4 1.0 0.247254 0.7527459999999997 0.8749999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Gd4Ti4Nb4O24F4Mo\n_chemical_formula_sum \"Na4 Gd4 Ti4 Nb4 O24 F4 Mo1\"\n_cell_length_a 7.355463\n_cell_length_b 7.355463\n_cell_length_c 10.410171\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.769365 0.0 0.25 1.0000\n Na Na2 1.0 0.0 0.769365 0.0 1.0000\n Na Na3 1.0 0.0 0.230635 0.4999999999999999 1.0000\n Na Na4 1.0 0.230635 0.0 0.75 1.0000\n Gd Gd1 1.0 0.49999999999999994 0.7835809999999996 0.0 1.0000\n Gd Gd2 1.0 0.216419 0.49999999999999994 0.75 1.0000\n Gd Gd3 1.0 0.49999999999999994 0.216419 0.4999999999999999 1.0000\n Gd Gd4 1.0 0.7835809999999996 0.49999999999999994 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.267112 0.0 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.7328879999999998 0.4999999999999999 1.0000\n Ti Ti3 1.0 0.267112 0.49999999999999994 0.25 1.0000\n Ti Ti4 1.0 0.7328879999999998 0.49999999999999994 0.75 1.0000\n Nb Nb1 1.0 0.740295 0.0 0.75 1.0000\n Nb Nb2 1.0 0.0 0.740295 0.4999999999999999 1.0000\n Nb Nb3 1.0 0.0 0.259705 0.0 1.0000\n Nb Nb4 1.0 0.259705 0.0 0.25 1.0000\n O O1 1.0 0.064192 0.9358079999999996 0.375 1.0000\n O O2 1.0 0.250969 0.723295 0.574019 1.0000\n O O3 1.0 0.451891 0.9468349999999999 0.382951 1.0000\n O O4 1.0 0.548109 0.05316499999999998 0.8829509999999999 1.0000\n O O5 1.0 0.54506 0.45494 0.8749999999999999 1.0000\n O O6 1.0 0.548109 0.9468349999999999 0.617049 1.0000\n O O7 1.0 0.749031 0.276705 0.074019 1.0000\n O O8 1.0 0.723295 0.749031 0.824019 1.0000\n O O9 1.0 0.749031 0.723295 0.425981 1.0000\n O O10 1.0 0.723295 0.250969 0.675981 1.0000\n O O11 1.0 0.9358079999999996 0.9358079999999996 0.625 1.0000\n O O12 1.0 0.9358079999999996 0.064192 0.8749999999999999 1.0000\n O O13 1.0 0.9468349999999999 0.451891 0.8670489999999998 1.0000\n O O14 1.0 0.05316499999999998 0.451891 0.132951 1.0000\n O O15 1.0 0.05316499999999998 0.548109 0.367049 1.0000\n O O16 1.0 0.064192 0.064192 0.125 1.0000\n O O17 1.0 0.250969 0.276705 0.925981 1.0000\n O O18 1.0 0.276705 0.250969 0.324019 1.0000\n O O19 1.0 0.276705 0.749031 0.17598099999999997 1.0000\n O O20 1.0 0.451891 0.05316499999999998 0.11704900000000001 1.0000\n O O21 1.0 0.45494 0.54506 0.375 1.0000\n O O22 1.0 0.45494 0.45494 0.125 1.0000\n O O23 1.0 0.54506 0.54506 0.625 1.0000\n O O24 1.0 0.9468349999999999 0.548109 0.632951 1.0000\n F F1 1.0 0.7527459999999997 0.7527459999999997 0.125 1.0000\n F F2 1.0 0.247254 0.247254 0.625 1.0000\n F F3 1.0 0.7527459999999997 0.247254 0.375 1.0000\n F F4 1.0 0.247254 0.7527459999999997 0.8749999999999999 1.0000\n Mo Mo1 1.0 0.6457968699999999 0.8255737199999998 0.678299 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e5a3f4a-f40a-4638-a0a4-b5914522f580", "mp_id": "mp-540876", "action_prompt": "Insert a Fr atom in the line between atoms at indices 4 and 15, and the inserted atom must be 7.70 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Th4P6O24\n_chemical_formula_sum \"K2 Th4 P6 O24\"\n_cell_length_a 9.56026706\n_cell_length_b 9.560267059999997\n_cell_length_c 8.233831920000002\n_cell_angle_alpha 78.8105945\n_cell_angle_beta 78.8105945\n_cell_angle_gamma 42.36745654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5975860000000002 0.4024139999999998 0.25 1.0000\n K K2 1.0 0.4024139999999999 0.597586 0.75 1.0000\n Th Th1 1.0 0.751661 0.9406439999999997 0.034576 1.0000\n Th Th2 1.0 0.05935599999999999 0.24833899999999998 0.465424 1.0000\n Th Th3 1.0 0.24833900000000006 0.059356 0.965424 1.0000\n Th Th4 1.0 0.940644 0.751661 0.534576 1.0000\n P P1 1.0 0.600205 0.781095 0.314946 1.0000\n P P2 1.0 0.2189050000000001 0.3997949999999999 0.1850539999999999 1.0000\n P P3 1.0 0.39979499999999996 0.21890500000000002 0.685054 1.0000\n P P4 1.0 0.781095 0.6002049999999998 0.814946 1.0000\n P P5 1.0 0.09746900000000024 0.9025309999999996 0.25 1.0000\n P P6 1.0 0.902531 0.097469 0.75 1.0000\n O O1 1.0 0.8962990000000002 0.9604119999999997 0.245771 1.0000\n O O2 1.0 0.039588000000000026 0.103701 0.254229 1.0000\n O O3 1.0 0.10370100000000002 0.039588 0.754229 1.0000\n O O4 1.0 0.9604120000000003 0.8962989999999998 0.745771 1.0000\n O O5 1.0 0.24595700000000023 0.8063439999999997 0.091001 1.0000\n O O6 1.0 0.19365600000000005 0.7540429999999999 0.408999 1.0000\n O O7 1.0 0.7540430000000004 0.19365599999999994 0.9089989999999997 1.0000\n O O8 1.0 0.806344 0.24595699999999995 0.591001 1.0000\n O O9 1.0 0.7251460000000001 0.825763 0.32986499999999985 1.0000\n O O10 1.0 0.17423700000000003 0.274854 0.17013499999999993 1.0000\n O O11 1.0 0.27485399999999993 0.17423699999999995 0.6701349999999997 1.0000\n O O12 1.0 0.8257629999999999 0.725146 0.829865 1.0000\n O O13 1.0 0.7362020000000002 0.5476419999999999 0.344727 1.0000\n O O14 1.0 0.45235800000000004 0.2637979999999999 0.155273 1.0000\n O O15 1.0 0.263798 0.452358 0.6552729999999997 1.0000\n O O16 1.0 0.5476420000000001 0.7362019999999998 0.844727 1.0000\n O O17 1.0 0.551986 0.854967 0.126909 1.0000\n O O18 1.0 0.1450330000000001 0.4480139999999999 0.37309099999999984 1.0000\n O O19 1.0 0.4480140000000002 0.1450329999999999 0.873091 1.0000\n O O20 1.0 0.8549669999999999 0.551986 0.6269089999999997 1.0000\n O O21 1.0 0.3966170000000004 0.9116029999999997 0.426266 1.0000\n O O22 1.0 0.08839699999999996 0.6033829999999999 0.073734 1.0000\n O O23 1.0 0.6033829999999999 0.08839700000000002 0.573734 1.0000\n O O24 1.0 0.911603 0.396617 0.926266 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Th4P6O24Fr\n_chemical_formula_sum \"K2 Th4 P6 O24 Fr1\"\n_cell_length_a 9.56026706\n_cell_length_b 9.560267059999997\n_cell_length_c 8.233831920000002\n_cell_angle_alpha 78.8105945\n_cell_angle_beta 78.8105945\n_cell_angle_gamma 42.36745654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5975860000000002 0.4024139999999998 0.25 1.0000\n K K2 1.0 0.4024139999999999 0.597586 0.75 1.0000\n Th Th1 1.0 0.751661 0.9406439999999997 0.034576 1.0000\n Th Th2 1.0 0.05935599999999999 0.24833899999999998 0.465424 1.0000\n Th Th3 1.0 0.24833900000000006 0.059356 0.965424 1.0000\n Th Th4 1.0 0.940644 0.751661 0.534576 1.0000\n P P1 1.0 0.600205 0.781095 0.314946 1.0000\n P P2 1.0 0.2189050000000001 0.3997949999999999 0.1850539999999999 1.0000\n P P3 1.0 0.39979499999999996 0.21890500000000002 0.685054 1.0000\n P P4 1.0 0.781095 0.6002049999999998 0.814946 1.0000\n P P5 1.0 0.09746900000000024 0.9025309999999996 0.25 1.0000\n P P6 1.0 0.902531 0.097469 0.75 1.0000\n O O1 1.0 0.8962990000000002 0.9604119999999997 0.245771 1.0000\n O O2 1.0 0.039588000000000026 0.103701 0.254229 1.0000\n O O3 1.0 0.10370100000000002 0.039588 0.754229 1.0000\n O O4 1.0 0.9604120000000003 0.8962989999999998 0.745771 1.0000\n O O5 1.0 0.24595700000000023 0.8063439999999997 0.091001 1.0000\n O O6 1.0 0.19365600000000005 0.7540429999999999 0.408999 1.0000\n O O7 1.0 0.7540430000000004 0.19365599999999994 0.9089989999999997 1.0000\n O O8 1.0 0.806344 0.24595699999999995 0.591001 1.0000\n O O9 1.0 0.7251460000000001 0.825763 0.32986499999999985 1.0000\n O O10 1.0 0.17423700000000003 0.274854 0.17013499999999993 1.0000\n O O11 1.0 0.27485399999999993 0.17423699999999995 0.6701349999999997 1.0000\n O O12 1.0 0.8257629999999999 0.725146 0.829865 1.0000\n O O13 1.0 0.7362020000000002 0.5476419999999999 0.344727 1.0000\n O O14 1.0 0.45235800000000004 0.2637979999999999 0.155273 1.0000\n O O15 1.0 0.263798 0.452358 0.6552729999999997 1.0000\n O O16 1.0 0.5476420000000001 0.7362019999999998 0.844727 1.0000\n O O17 1.0 0.551986 0.854967 0.126909 1.0000\n O O18 1.0 0.1450330000000001 0.4480139999999999 0.37309099999999984 1.0000\n O O19 1.0 0.4480140000000002 0.1450329999999999 0.873091 1.0000\n O O20 1.0 0.8549669999999999 0.551986 0.6269089999999997 1.0000\n O O21 1.0 0.3966170000000004 0.9116029999999997 0.426266 1.0000\n O O22 1.0 0.08839699999999996 0.6033829999999999 0.073734 1.0000\n O O23 1.0 0.6033829999999999 0.08839700000000002 0.573734 1.0000\n O O24 1.0 0.911603 0.396617 0.926266 1.0000\n Fr Fr1 1.0 0.652796464 0.5347396239999999 0.8406610959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac3b1ba0-02be-4302-a996-b02f20e38e15", "mp_id": "mp-676305", "action_prompt": "Insert a F atom in the line between atoms at indices 3 and 18, and the inserted atom must be 0.43 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Sb4O18\n_chemical_formula_sum \"Mg8 Sb4 O18\"\n_cell_length_a 5.17879035\n_cell_length_b 5.5631624\n_cell_length_c 11.707019670000001\n_cell_angle_alpha 98.16276452\n_cell_angle_beta 102.73882857\n_cell_angle_gamma 90.74375438\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22479816999999996 0.48405613 0.42025644 1.0000\n Mg Mg2 1.0 0.6166585 0.32993404 0.23014265 1.0000\n Mg Mg3 1.0 0.53700834 0.8435507300000001 0.09666749 1.0000\n Mg Mg4 1.0 0.11182969999999999 0.8296282 0.23278413 1.0000\n Mg Mg5 1.0 0.8881703 0.1703718 0.76721587 1.0000\n Mg Mg6 1.0 0.46299165999999997 0.15644927 0.90333251 1.0000\n Mg Mg7 1.0 0.3833415 0.67006596 0.76985735 1.0000\n Mg Mg8 1.0 0.7752018299999999 0.51594387 0.57974356 1.0000\n Sb Sb1 1.0 0.28560358999999996 0.96937328 0.57297112 1.0000\n Sb Sb2 1.0 0.9433971699999999 0.64982339 0.89375964 1.0000\n Sb Sb3 1.0 0.05660282999999999 0.35017661 0.10624035999999999 1.0000\n Sb Sb4 1.0 0.71439641 0.030626719999999996 0.42702888 1.0000\n O O1 1.0 0.7248243499999998 0.90622666 0.8335833999999998 1.0000\n O O2 1.0 0.42509455999999995 0.65115726 0.59615781 1.0000\n O O3 1.0 0.98308181 0.48301136 0.26334617 1.0000\n O O4 1.0 0.06378481000000001 0.22870871000000004 0.50247573 1.0000\n O O5 1.0 0.78030609 0.9770523500000001 0.27185558 1.0000\n O O6 1.0 0.29188476999999996 0.81867137 0.9327889099999999 1.0000\n O O7 1.0 0.36030657000000005 0.8648599899999999 0.40420659 1.0000\n O O8 1.0 0.87779371 0.67204851 0.05799363999999999 1.0000\n O O9 1.0 0.37251075 0.58131616 0.16575269 1.0000\n O O10 1.0 0.6274892499999999 0.41868384 0.8342473099999999 1.0000\n O O11 1.0 0.12220629 0.32795149 0.94200636 1.0000\n O O12 1.0 0.63969343 0.13514001 0.59579341 1.0000\n O O13 1.0 0.70811523 0.18132863 0.06721109 1.0000\n O O14 1.0 0.21969390999999996 0.02294764999999999 0.72814442 1.0000\n O O15 1.0 0.93621519 0.77129129 0.4975242699999999 1.0000\n O O16 1.0 0.016918189999999948 0.5169886399999999 0.7366538299999998 1.0000\n O O17 1.0 0.57490544 0.34884274 0.40384218999999993 1.0000\n O O18 1.0 0.27517564999999994 0.09377334000000001 0.1664166 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Sb4O18F\n_chemical_formula_sum \"Mg8 Sb4 O18 F1\"\n_cell_length_a 5.17879035\n_cell_length_b 5.5631624\n_cell_length_c 11.707019670000001\n_cell_angle_alpha 98.16276452\n_cell_angle_beta 102.73882857\n_cell_angle_gamma 90.74375438\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22479816999999996 0.48405613 0.42025644 1.0000\n Mg Mg2 1.0 0.6166585 0.32993404 0.23014265 1.0000\n Mg Mg3 1.0 0.53700834 0.8435507300000001 0.09666749 1.0000\n Mg Mg4 1.0 0.11182969999999999 0.8296282 0.23278413 1.0000\n Mg Mg5 1.0 0.8881703 0.1703718 0.76721587 1.0000\n Mg Mg6 1.0 0.46299165999999997 0.15644927 0.90333251 1.0000\n Mg Mg7 1.0 0.3833415 0.67006596 0.76985735 1.0000\n Mg Mg8 1.0 0.7752018299999999 0.51594387 0.57974356 1.0000\n Sb Sb1 1.0 0.28560358999999996 0.96937328 0.57297112 1.0000\n Sb Sb2 1.0 0.9433971699999999 0.64982339 0.89375964 1.0000\n Sb Sb3 1.0 0.05660282999999999 0.35017661 0.10624035999999999 1.0000\n Sb Sb4 1.0 0.71439641 0.030626719999999996 0.42702888 1.0000\n O O1 1.0 0.7248243499999998 0.90622666 0.8335833999999998 1.0000\n O O2 1.0 0.42509455999999995 0.65115726 0.59615781 1.0000\n O O3 1.0 0.98308181 0.48301136 0.26334617 1.0000\n O O4 1.0 0.06378481000000001 0.22870871000000004 0.50247573 1.0000\n O O5 1.0 0.78030609 0.9770523500000001 0.27185558 1.0000\n O O6 1.0 0.29188476999999996 0.81867137 0.9327889099999999 1.0000\n O O7 1.0 0.36030657000000005 0.8648599899999999 0.40420659 1.0000\n O O8 1.0 0.87779371 0.67204851 0.05799363999999999 1.0000\n O O9 1.0 0.37251075 0.58131616 0.16575269 1.0000\n O O10 1.0 0.6274892499999999 0.41868384 0.8342473099999999 1.0000\n O O11 1.0 0.12220629 0.32795149 0.94200636 1.0000\n O O12 1.0 0.63969343 0.13514001 0.59579341 1.0000\n O O13 1.0 0.70811523 0.18132863 0.06721109 1.0000\n O O14 1.0 0.21969390999999996 0.02294764999999999 0.72814442 1.0000\n O O15 1.0 0.93621519 0.77129129 0.4975242699999999 1.0000\n O O16 1.0 0.016918189999999948 0.5169886399999999 0.7366538299999998 1.0000\n O O17 1.0 0.57490544 0.34884274 0.40384218999999993 1.0000\n O O18 1.0 0.27517564999999994 0.09377334000000001 0.1664166 1.0000\n F F1 1.0 0.16227050461 0.8367802533700001 0.26758288938 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cf16fb3-1e69-4fde-a7ea-1aa0d5ac16f5", "mp_id": "mp-695020", "action_prompt": "Insert a Fl atom in the line between atoms at indices 20 and 12, and the inserted atom must be 0.88 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ga6Si6N2O28\n_chemical_formula_sum \"Na8 Ga6 Si6 N2 O28\"\n_cell_length_a 9.22651473\n_cell_length_b 9.263441159999998\n_cell_length_c 9.40644479\n_cell_angle_alpha 89.69481915\n_cell_angle_beta 90.06347053\n_cell_angle_gamma 89.40421226\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.19483626 0.18096351 0.19334599 1.0000\n Na Na2 1.0 0.18517242 0.80243005 0.8022174200000001 1.0000\n Na Na3 1.0 0.32843901 0.31239771 0.68188529 1.0000\n Na Na4 1.0 0.29269626000000004 0.69177331 0.32503402 1.0000\n Na Na5 1.0 0.68407222 0.31759069 0.29997172 1.0000\n Na Na6 1.0 0.70337673 0.69568577 0.70536641 1.0000\n Na Na7 1.0 0.80933403 0.18553336 0.81976041 1.0000\n Na Na8 1.0 0.79698532 0.8038733299999998 0.21691211 1.0000\n Ga Ga1 1.0 0.9861937599999999 0.7532666699999997 0.54224313 1.0000\n Ga Ga2 1.0 0.25263836 0.4884163899999999 0.96931476 1.0000\n Ga Ga3 1.0 0.49543011 0.9887390799999999 0.7383821 1.0000\n Ga Ga4 1.0 0.4755837500000001 0.9854674899999999 0.20935547000000002 1.0000\n Ga Ga5 1.0 0.76080454 0.49325025999999994 0.00015320000000000004 1.0000\n Ga Ga6 1.0 0.99756191 0.24888265999999998 0.5091959000000001 1.0000\n Si Si1 1.0 0.0025619300000000018 0.4806143399999999 0.74516731 1.0000\n Si Si2 1.0 0.26098337 0.0098158 0.4799155900000001 1.0000\n Si Si3 1.0 0.4910932700000001 0.73215385 0.9802147000000001 1.0000\n Si Si4 1.0 0.51067023 0.24478377999999998 0.9881402300000002 1.0000\n Si Si5 1.0 0.76963492 0.0009963999999999984 0.5257862400000002 1.0000\n Si Si6 1.0 0.98286864 0.50939481 0.28178241 1.0000\n N N1 1.0 0.58829116 0.4087703899999998 0.53000557 1.0000\n N N2 1.0 0.17445105 0.06440113999999997 0.9123933700000001 1.0000\n O O1 1.0 0.07606669 0.34187015 0.66231016 1.0000\n O O2 1.0 0.04044629000000001 0.6463165799999998 0.3714425100000001 1.0000\n O O3 1.0 0.14572782 0.46040370999999986 0.2108107600000001 1.0000\n O O4 1.0 0.1422382 0.55863363 0.8205123 1.0000\n O O5 1.0 0.14618791 0.13806886 0.43455568 1.0000\n O O6 1.0 0.17361334 0.8634293999999999 0.5455758 1.0000\n O O7 1.0 0.36469449 0.07152286999999999 0.6075085700000001 1.0000\n O O8 1.0 0.31832731 0.9539354 0.3241623300000001 1.0000\n O O9 1.0 0.38736183 0.3500417099999999 0.91629569 1.0000\n O O10 1.0 0.35226133 0.64189332 0.045220310000000014 1.0000\n O O11 1.0 0.44301927999999996 0.16395292 0.13038382 1.0000\n O O12 1.0 0.43454123 0.83224372 0.8459415800000003 1.0000\n O O13 1.0 0.30369529 0.76368949 0.5654601600000002 1.0000\n O O14 1.0 0.56322331 0.1323529 0.8635311 1.0000\n O O15 1.0 0.54915218 0.8335900399999999 0.10867960000000003 1.0000\n O O16 1.0 0.65313333 0.33124735 0.05055924 1.0000\n O O17 1.0 0.63151235 0.63262495 0.93118444 1.0000\n O O18 1.0 0.67898655 0.09069301 0.3959902200000001 1.0000\n O O19 1.0 0.65626272 0.93065584 0.6381530900000001 1.0000\n O O20 1.0 0.86995845 0.88321241 0.44215184 1.0000\n O O21 1.0 0.85676169 0.13762404 0.59284698 1.0000\n O O22 1.0 0.85831698 0.5595046599999998 0.16338175 1.0000\n O O23 1.0 0.87883292 0.42423012 0.85803536 1.0000\n O O24 1.0 0.92350487 0.3638227199999999 0.36209424 1.0000\n O O25 1.0 0.9154963900000002 0.58145866 0.62816471 1.0000\n O O26 1.0 0.63166967 0.95665854 0.3252537200000001 1.0000\n O O27 1.0 0.94743199 0.8270152599999998 0.72992198 1.0000\n O O28 1.0 0.11689633000000002 0.38010693 0.0743287 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ga6Si6N2O28Fl\n_chemical_formula_sum \"Na8 Ga6 Si6 N2 O28 Fl1\"\n_cell_length_a 9.22651473\n_cell_length_b 9.263441159999998\n_cell_length_c 9.40644479\n_cell_angle_alpha 89.69481915\n_cell_angle_beta 90.06347053\n_cell_angle_gamma 89.40421226\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.19483626 0.18096351 0.19334599 1.0000\n Na Na2 1.0 0.18517242 0.80243005 0.8022174200000001 1.0000\n Na Na3 1.0 0.32843901 0.31239771 0.68188529 1.0000\n Na Na4 1.0 0.29269626000000004 0.69177331 0.32503402 1.0000\n Na Na5 1.0 0.68407222 0.31759069 0.29997172 1.0000\n Na Na6 1.0 0.70337673 0.69568577 0.70536641 1.0000\n Na Na7 1.0 0.80933403 0.18553336 0.81976041 1.0000\n Na Na8 1.0 0.79698532 0.8038733299999998 0.21691211 1.0000\n Ga Ga1 1.0 0.9861937599999999 0.7532666699999997 0.54224313 1.0000\n Ga Ga2 1.0 0.25263836 0.4884163899999999 0.96931476 1.0000\n Ga Ga3 1.0 0.49543011 0.9887390799999999 0.7383821 1.0000\n Ga Ga4 1.0 0.4755837500000001 0.9854674899999999 0.20935547000000002 1.0000\n Ga Ga5 1.0 0.76080454 0.49325025999999994 0.00015320000000000004 1.0000\n Ga Ga6 1.0 0.99756191 0.24888265999999998 0.5091959000000001 1.0000\n Si Si1 1.0 0.0025619300000000018 0.4806143399999999 0.74516731 1.0000\n Si Si2 1.0 0.26098337 0.0098158 0.4799155900000001 1.0000\n Si Si3 1.0 0.4910932700000001 0.73215385 0.9802147000000001 1.0000\n Si Si4 1.0 0.51067023 0.24478377999999998 0.9881402300000002 1.0000\n Si Si5 1.0 0.76963492 0.0009963999999999984 0.5257862400000002 1.0000\n Si Si6 1.0 0.98286864 0.50939481 0.28178241 1.0000\n N N1 1.0 0.58829116 0.4087703899999998 0.53000557 1.0000\n N N2 1.0 0.17445105 0.06440113999999997 0.9123933700000001 1.0000\n O O1 1.0 0.07606669 0.34187015 0.66231016 1.0000\n O O2 1.0 0.04044629000000001 0.6463165799999998 0.3714425100000001 1.0000\n O O3 1.0 0.14572782 0.46040370999999986 0.2108107600000001 1.0000\n O O4 1.0 0.1422382 0.55863363 0.8205123 1.0000\n O O5 1.0 0.14618791 0.13806886 0.43455568 1.0000\n O O6 1.0 0.17361334 0.8634293999999999 0.5455758 1.0000\n O O7 1.0 0.36469449 0.07152286999999999 0.6075085700000001 1.0000\n O O8 1.0 0.31832731 0.9539354 0.3241623300000001 1.0000\n O O9 1.0 0.38736183 0.3500417099999999 0.91629569 1.0000\n O O10 1.0 0.35226133 0.64189332 0.045220310000000014 1.0000\n O O11 1.0 0.44301927999999996 0.16395292 0.13038382 1.0000\n O O12 1.0 0.43454123 0.83224372 0.8459415800000003 1.0000\n O O13 1.0 0.30369529 0.76368949 0.5654601600000002 1.0000\n O O14 1.0 0.56322331 0.1323529 0.8635311 1.0000\n O O15 1.0 0.54915218 0.8335900399999999 0.10867960000000003 1.0000\n O O16 1.0 0.65313333 0.33124735 0.05055924 1.0000\n O O17 1.0 0.63151235 0.63262495 0.93118444 1.0000\n O O18 1.0 0.67898655 0.09069301 0.3959902200000001 1.0000\n O O19 1.0 0.65626272 0.93065584 0.6381530900000001 1.0000\n O O20 1.0 0.86995845 0.88321241 0.44215184 1.0000\n O O21 1.0 0.85676169 0.13762404 0.59284698 1.0000\n O O22 1.0 0.85831698 0.5595046599999998 0.16338175 1.0000\n O O23 1.0 0.87883292 0.42423012 0.85803536 1.0000\n O O24 1.0 0.92350487 0.3638227199999999 0.36209424 1.0000\n O O25 1.0 0.9154963900000002 0.58145866 0.62816471 1.0000\n O O26 1.0 0.63166967 0.95665854 0.3252537200000001 1.0000\n O O27 1.0 0.94743199 0.8270152599999998 0.72992198 1.0000\n O O28 1.0 0.11689633000000002 0.38010693 0.0743287 1.0000\n Fl Fl1 1.0 0.61710089446 0.4228785282899999 0.44152022421000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "231d8a89-a9ae-493c-9392-b56e8b5edbe2", "mp_id": "mp-2215902", "action_prompt": "Insert a Ho atom in the line between atoms at indices 13 and 11, and the inserted atom must be 3.73 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCu2Rh4O8\n_chemical_formula_sum \"Mg1 Cu2 Rh4 O8\"\n_cell_length_a 6.37190541\n_cell_length_b 6.371854860000001\n_cell_length_c 6.02917077\n_cell_angle_alpha 90.05795307\n_cell_angle_beta 118.18941429\n_cell_angle_gamma 123.50880287\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.24998299999999998 0.874997 0.124996 1.0000\n Cu Cu1 1.0 0.9434929999999999 0.028038 0.971505 1.0000\n Cu Cu2 1.0 0.556516 0.721966 0.278494 1.0000\n Rh Rh1 1.0 0.749911 0.374919 0.12482100000000002 1.0000\n Rh Rh2 1.0 0.7498999999999998 0.37491499999999994 0.625081 1.0000\n Rh Rh3 1.0 0.250035 0.374992 0.62502 1.0000\n Rh Rh4 1.0 0.25016200000000005 0.8751710000000001 0.625083 1.0000\n O O1 1.0 0.230568 0.620738 0.378788 1.0000\n O O2 1.0 0.75805 0.148218 0.378791 1.0000\n O O3 1.0 0.711319 0.144097 0.855415 1.0000\n O O4 1.0 0.7886199999999999 0.605935 0.394557 1.0000\n O O5 1.0 0.230553 0.621191 0.851739 1.0000\n O O6 1.0 0.26944599999999996 0.12924499999999997 0.871224 1.0000\n O O7 1.0 0.26946699999999996 0.128798 0.398262 1.0000\n O O8 1.0 0.741976 0.601778 0.8712250000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCu2Rh4O8Ho\n_chemical_formula_sum \"Mg1 Cu2 Rh4 O8 Ho1\"\n_cell_length_a 6.37190541\n_cell_length_b 6.371854860000001\n_cell_length_c 6.02917077\n_cell_angle_alpha 90.05795307\n_cell_angle_beta 118.18941429\n_cell_angle_gamma 123.50880287\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.24998299999999998 0.874997 0.124996 1.0000\n Cu Cu1 1.0 0.9434929999999999 0.028038 0.971505 1.0000\n Cu Cu2 1.0 0.556516 0.721966 0.278494 1.0000\n Rh Rh1 1.0 0.749911 0.374919 0.12482100000000002 1.0000\n Rh Rh2 1.0 0.7498999999999998 0.37491499999999994 0.625081 1.0000\n Rh Rh3 1.0 0.250035 0.374992 0.62502 1.0000\n Rh Rh4 1.0 0.25016200000000005 0.8751710000000001 0.625083 1.0000\n O O1 1.0 0.230568 0.620738 0.378788 1.0000\n O O2 1.0 0.75805 0.148218 0.378791 1.0000\n O O3 1.0 0.711319 0.144097 0.855415 1.0000\n O O4 1.0 0.7886199999999999 0.605935 0.394557 1.0000\n O O5 1.0 0.230553 0.621191 0.851739 1.0000\n O O6 1.0 0.26944599999999996 0.12924499999999997 0.871224 1.0000\n O O7 1.0 0.26946699999999996 0.128798 0.398262 1.0000\n O O8 1.0 0.741976 0.601778 0.8712250000000001 1.0000\n Ho Ho1 1.0 0.23607878800000004 0.5512711940000001 0.787345266 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30f4761d-d85e-462b-9687-73a07df376ae", "mp_id": "mp-760927", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 31, and the inserted atom must be 1.57 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ti4P4O20\n_chemical_formula_sum \"Na4 Ti4 P4 O20\"\n_cell_length_a 6.547784\n_cell_length_b 7.496283\n_cell_length_c 7.817011\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25 0.164913 0.71496 1.0000\n Ti Ti2 1.0 0.75 0.335087 0.21496 1.0000\n Ti Ti3 1.0 0.25 0.664913 0.78504 1.0000\n Ti Ti4 1.0 0.75 0.835087 0.28504 1.0000\n P P1 1.0 0.75 0.125274 0.607737 1.0000\n P P2 1.0 0.25 0.374726 0.10773700000000004 1.0000\n P P3 1.0 0.75 0.6252739999999999 0.892263 1.0000\n P P4 1.0 0.25 0.874726 0.392263 1.0000\n O O1 1.0 0.25 0.053569 0.49264 1.0000\n O O2 1.0 0.75 0.10766799999999997 0.171398 1.0000\n O O3 1.0 0.558933 0.135321 0.724068 1.0000\n O O4 1.0 0.941067 0.135321 0.724068 1.0000\n O O5 1.0 0.25 0.214338 0.979259 1.0000\n O O6 1.0 0.75 0.285662 0.479259 1.0000\n O O7 1.0 0.058933 0.3646789999999998 0.224068 1.0000\n O O8 1.0 0.441067 0.3646789999999998 0.224068 1.0000\n O O9 1.0 0.25 0.392332 0.671398 1.0000\n O O10 1.0 0.75 0.446431 0.99264 1.0000\n O O11 1.0 0.25 0.553569 0.00736 1.0000\n O O12 1.0 0.75 0.607668 0.328602 1.0000\n O O13 1.0 0.558933 0.6353209999999998 0.775932 1.0000\n O O14 1.0 0.941067 0.6353209999999998 0.775932 1.0000\n O O15 1.0 0.25 0.7143379999999998 0.5207410000000003 1.0000\n O O16 1.0 0.75 0.785662 0.020741 1.0000\n O O17 1.0 0.058933 0.864679 0.275932 1.0000\n O O18 1.0 0.441067 0.864679 0.275932 1.0000\n O O19 1.0 0.25 0.8923319999999999 0.828602 1.0000\n O O20 1.0 0.75 0.946431 0.50736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ti4P4O20Pd\n_chemical_formula_sum \"Na4 Ti4 P4 O20 Pd1\"\n_cell_length_a 6.547784\n_cell_length_b 7.496283\n_cell_length_c 7.817011\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Na Na3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.25 0.164913 0.71496 1.0000\n Ti Ti2 1.0 0.75 0.335087 0.21496 1.0000\n Ti Ti3 1.0 0.25 0.664913 0.78504 1.0000\n Ti Ti4 1.0 0.75 0.835087 0.28504 1.0000\n P P1 1.0 0.75 0.125274 0.607737 1.0000\n P P2 1.0 0.25 0.374726 0.10773700000000004 1.0000\n P P3 1.0 0.75 0.6252739999999999 0.892263 1.0000\n P P4 1.0 0.25 0.874726 0.392263 1.0000\n O O1 1.0 0.25 0.053569 0.49264 1.0000\n O O2 1.0 0.75 0.10766799999999997 0.171398 1.0000\n O O3 1.0 0.558933 0.135321 0.724068 1.0000\n O O4 1.0 0.941067 0.135321 0.724068 1.0000\n O O5 1.0 0.25 0.214338 0.979259 1.0000\n O O6 1.0 0.75 0.285662 0.479259 1.0000\n O O7 1.0 0.058933 0.3646789999999998 0.224068 1.0000\n O O8 1.0 0.441067 0.3646789999999998 0.224068 1.0000\n O O9 1.0 0.25 0.392332 0.671398 1.0000\n O O10 1.0 0.75 0.446431 0.99264 1.0000\n O O11 1.0 0.25 0.553569 0.00736 1.0000\n O O12 1.0 0.75 0.607668 0.328602 1.0000\n O O13 1.0 0.558933 0.6353209999999998 0.775932 1.0000\n O O14 1.0 0.941067 0.6353209999999998 0.775932 1.0000\n O O15 1.0 0.25 0.7143379999999998 0.5207410000000003 1.0000\n O O16 1.0 0.75 0.785662 0.020741 1.0000\n O O17 1.0 0.058933 0.864679 0.275932 1.0000\n O O18 1.0 0.441067 0.864679 0.275932 1.0000\n O O19 1.0 0.25 0.8923319999999999 0.828602 1.0000\n O O20 1.0 0.75 0.946431 0.50736 1.0000\n Pd Pd1 1.0 0.75 0.522769608 0.3047268 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6788387f-2a63-4de1-adfb-f7d26bed6d0a", "mp_id": "mp-563048", "action_prompt": "Insert a No atom in the line between atoms at indices 18 and 15, and the inserted atom must be 3.08 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural KFe3H6S2O14\n_chemical_formula_sum \"K1 Fe3 H6 S2 O14\"\n_cell_length_a 8.5991059\n_cell_length_b 8.59910613\n_cell_length_c 8.59910581\n_cell_angle_alpha 66.12383906\n_cell_angle_beta 66.12383544\n_cell_angle_gamma 66.1238335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 4.021383977926509e-17 2.823839821706974e-17 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.0 0.5 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.0 1.0000\n H H1 1.0 0.495884 0.046512 0.495884 1.0000\n H H2 1.0 0.5041159999999993 0.9534880000000001 0.504116 1.0000\n H H3 1.0 0.495884 0.495884 0.046512 1.0000\n H H4 1.0 0.046512 0.495884 0.495884 1.0000\n H H5 1.0 0.9534879999999998 0.5041160000000003 0.504116 1.0000\n H H6 1.0 0.504116 0.5041160000000002 0.9534879999999997 1.0000\n S S1 1.0 0.263102 0.263102 0.26310199999999995 1.0000\n S S2 1.0 0.7368979999999998 0.7368979999999999 0.736898 1.0000\n O O1 1.0 0.849164 0.849164 0.585202 1.0000\n O O2 1.0 0.414798 0.15083600000000003 0.15083599999999994 1.0000\n O O3 1.0 0.5852019999999996 0.8491640000000006 0.8491639999999997 1.0000\n O O4 1.0 0.665185 0.665185 0.665185 1.0000\n O O5 1.0 0.013271999999999933 0.30251100000000014 0.013271999999999996 1.0000\n O O6 1.0 0.697489 0.9867280000000002 0.9867279999999997 1.0000\n O O7 1.0 0.9867280000000002 0.6974890000000005 0.9867279999999997 1.0000\n O O8 1.0 0.8491639999999999 0.5852020000000006 0.8491639999999997 1.0000\n O O9 1.0 0.3348149999999998 0.3348150000000002 0.3348149999999998 1.0000\n O O10 1.0 0.150836 0.414798 0.15083599999999994 1.0000\n O O11 1.0 0.15083600000000008 0.15083600000000003 0.41479799999999983 1.0000\n O O12 1.0 0.013272000000000013 0.013272000000000023 0.3025109999999999 1.0000\n O O13 1.0 0.9867280000000002 0.9867280000000004 0.6974889999999997 1.0000\n O O14 1.0 0.302511 0.013272000000000003 0.013271999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural KFe3H6S2O14No\n_chemical_formula_sum \"K1 Fe3 H6 S2 O14 No1\"\n_cell_length_a 8.5991059\n_cell_length_b 8.59910613\n_cell_length_c 8.59910581\n_cell_angle_alpha 66.12383906\n_cell_angle_beta 66.12383544\n_cell_angle_gamma 66.1238335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 4.021383977926509e-17 2.823839821706974e-17 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.0 0.5 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.0 1.0000\n H H1 1.0 0.495884 0.046512 0.495884 1.0000\n H H2 1.0 0.5041159999999993 0.9534880000000001 0.504116 1.0000\n H H3 1.0 0.495884 0.495884 0.046512 1.0000\n H H4 1.0 0.046512 0.495884 0.495884 1.0000\n H H5 1.0 0.9534879999999998 0.5041160000000003 0.504116 1.0000\n H H6 1.0 0.504116 0.5041160000000002 0.9534879999999997 1.0000\n S S1 1.0 0.263102 0.263102 0.26310199999999995 1.0000\n S S2 1.0 0.7368979999999998 0.7368979999999999 0.736898 1.0000\n O O1 1.0 0.849164 0.849164 0.585202 1.0000\n O O2 1.0 0.414798 0.15083600000000003 0.15083599999999994 1.0000\n O O3 1.0 0.5852019999999996 0.8491640000000006 0.8491639999999997 1.0000\n O O4 1.0 0.665185 0.665185 0.665185 1.0000\n O O5 1.0 0.013271999999999933 0.30251100000000014 0.013271999999999996 1.0000\n O O6 1.0 0.697489 0.9867280000000002 0.9867279999999997 1.0000\n O O7 1.0 0.9867280000000002 0.6974890000000005 0.9867279999999997 1.0000\n O O8 1.0 0.8491639999999999 0.5852020000000006 0.8491639999999997 1.0000\n O O9 1.0 0.3348149999999998 0.3348150000000002 0.3348149999999998 1.0000\n O O10 1.0 0.150836 0.414798 0.15083599999999994 1.0000\n O O11 1.0 0.15083600000000008 0.15083600000000003 0.41479799999999983 1.0000\n O O12 1.0 0.013272000000000013 0.013272000000000023 0.3025109999999999 1.0000\n O O13 1.0 0.9867280000000002 0.9867280000000004 0.6974889999999997 1.0000\n O O14 1.0 0.302511 0.013272000000000003 0.013271999999999996 1.0000\n No No1 1.0 0.7793327650000001 0.6766529200000002 0.7793327649999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7da388e6-f2f8-4895-a9ee-85ef654f896b", "mp_id": "mp-1208067", "action_prompt": "Insert a Li atom in the line between atoms at indices 23 and 22, and the inserted atom must be 0.77 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4\n_chemical_formula_sum \"Tm16 Cd4 Pd4\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4Li\n_chemical_formula_sum \"Tm16 Cd4 Pd4 Li1\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n Li Li1 1.0 0.48401152386 0.22605580021999996 0.14496818063 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1668316b-e0b4-4e8e-a7cc-246060d7cfc4", "mp_id": "mp-1020707", "action_prompt": "Insert a Bk atom in the line between atoms at indices 17 and 28, and the inserted atom must be 1.42 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Ge4B16O36\n_chemical_formula_sum \"Rb8 Ge4 B16 O36\"\n_cell_length_a 10.066798\n_cell_length_b 6.729355\n_cell_length_c 13.46842072\n_cell_angle_alpha 89.64486262\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.626359 0.218615 0.11711700000000001 1.0000\n Rb Rb2 1.0 0.126359 0.781385 0.882883 1.0000\n Rb Rb3 1.0 0.341419 0.743753 0.11948000000000004 1.0000\n Rb Rb4 1.0 0.841419 0.256247 0.8805200000000002 1.0000\n Rb Rb5 1.0 0.84703 0.22920499999999994 0.365396 1.0000\n Rb Rb6 1.0 0.34703 0.770795 0.634604 1.0000\n Rb Rb7 1.0 0.567626 0.292776 0.6271450000000001 1.0000\n Rb Rb8 1.0 0.067626 0.7072239999999999 0.372855 1.0000\n Ge Ge1 1.0 0.851864 0.743529 0.130549 1.0000\n Ge Ge2 1.0 0.351864 0.256471 0.8694510000000002 1.0000\n Ge Ge3 1.0 0.342135 0.245702 0.383596 1.0000\n Ge Ge4 1.0 0.842135 0.754298 0.6164040000000001 1.0000\n B B1 1.0 0.016259 0.402376 0.160079 1.0000\n B B2 1.0 0.516259 0.5976239999999998 0.8399210000000004 1.0000\n B B3 1.0 0.677171 0.661462 0.4556850000000002 1.0000\n B B4 1.0 0.177171 0.338538 0.544315 1.0000\n B B5 1.0 0.018284 0.072042 0.094119 1.0000\n B B6 1.0 0.518284 0.927958 0.905881 1.0000\n B B7 1.0 0.677132 0.805444 0.293245 1.0000\n B B8 1.0 0.177132 0.194556 0.706755 1.0000\n B B9 1.0 0.539897 0.508917 0.326576 1.0000\n B B10 1.0 0.039897 0.4910829999999999 0.6734240000000001 1.0000\n B B11 1.0 0.156392 0.3333999999999999 0.015554000000000005 1.0000\n B B12 1.0 0.656392 0.6665999999999999 0.9844460000000002 1.0000\n B B13 1.0 0.038543 0.043344999999999995 0.577078 1.0000\n B B14 1.0 0.538543 0.956655 0.422922 1.0000\n B B15 1.0 0.15083 0.141526 0.243681 1.0000\n B B16 1.0 0.65083 0.858474 0.756319 1.0000\n O O1 1.0 0.24722400000000003 0.075658 0.3113970000000001 1.0000\n O O2 1.0 0.747224 0.924342 0.688603 1.0000\n O O3 1.0 0.755658 0.595858 0.046882 1.0000\n O O4 1.0 0.255658 0.404142 0.9531180000000001 1.0000\n O O5 1.0 0.256534 0.413424 0.459444 1.0000\n O O6 1.0 0.7565340000000002 0.586576 0.5405560000000001 1.0000\n O O7 1.0 0.43978100000000003 0.08396799999999999 0.458861 1.0000\n O O8 1.0 0.939781 0.916032 0.5411390000000001 1.0000\n O O9 1.0 0.943016 0.905533 0.052533000000000024 1.0000\n O O10 1.0 0.443016 0.094467 0.947467 1.0000\n O O11 1.0 0.43512 0.387075 0.295239 1.0000\n O O12 1.0 0.9351200000000001 0.6129249999999998 0.7047610000000002 1.0000\n O O13 1.0 0.755202 0.888535 0.211715 1.0000\n O O14 1.0 0.255202 0.11146499999999998 0.7882850000000003 1.0000\n O O15 1.0 0.938724 0.565674 0.20143500000000003 1.0000\n O O16 1.0 0.438724 0.4343259999999999 0.798565 1.0000\n O O17 1.0 0.9355150000000001 0.236482 0.126234 1.0000\n O O18 1.0 0.435515 0.7635179999999999 0.873766 1.0000\n O O19 1.0 0.758622 0.73478 0.3751330000000001 1.0000\n O O20 1.0 0.258622 0.26522 0.6248670000000002 1.0000\n O O21 1.0 0.592177 0.4886529999999999 0.4206430000000001 1.0000\n O O22 1.0 0.092177 0.511347 0.579357 1.0000\n O O23 1.0 0.587204 0.973721 0.328216 1.0000\n O O24 1.0 0.087204 0.026279 0.671784 1.0000\n O O25 1.0 0.582044 0.8189929999999997 0.4911730000000001 1.0000\n O O26 1.0 0.082044 0.181007 0.508827 1.0000\n O O27 1.0 0.106365 0.33370299999999997 0.2453690000000001 1.0000\n O O28 1.0 0.606365 0.666297 0.754631 1.0000\n O O29 1.0 0.105097 0.999502 0.179509 1.0000\n O O30 1.0 0.605097 0.0004979999999999999 0.820491 1.0000\n O O31 1.0 0.585027 0.642336 0.257141 1.0000\n O O32 1.0 0.085027 0.357664 0.742859 1.0000\n O O33 1.0 0.10622600000000001 0.4745119999999999 0.078784 1.0000\n O O34 1.0 0.606226 0.525488 0.9212160000000004 1.0000\n O O35 1.0 0.112462 0.140205 0.012488000000000006 1.0000\n O O36 1.0 0.612462 0.859795 0.987512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Ge4B16O36Bk\n_chemical_formula_sum \"Rb8 Ge4 B16 O36 Bk1\"\n_cell_length_a 10.066798\n_cell_length_b 6.729355\n_cell_length_c 13.46842072\n_cell_angle_alpha 89.64486262\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.626359 0.218615 0.11711700000000001 1.0000\n Rb Rb2 1.0 0.126359 0.781385 0.882883 1.0000\n Rb Rb3 1.0 0.341419 0.743753 0.11948000000000004 1.0000\n Rb Rb4 1.0 0.841419 0.256247 0.8805200000000002 1.0000\n Rb Rb5 1.0 0.84703 0.22920499999999994 0.365396 1.0000\n Rb Rb6 1.0 0.34703 0.770795 0.634604 1.0000\n Rb Rb7 1.0 0.567626 0.292776 0.6271450000000001 1.0000\n Rb Rb8 1.0 0.067626 0.7072239999999999 0.372855 1.0000\n Ge Ge1 1.0 0.851864 0.743529 0.130549 1.0000\n Ge Ge2 1.0 0.351864 0.256471 0.8694510000000002 1.0000\n Ge Ge3 1.0 0.342135 0.245702 0.383596 1.0000\n Ge Ge4 1.0 0.842135 0.754298 0.6164040000000001 1.0000\n B B1 1.0 0.016259 0.402376 0.160079 1.0000\n B B2 1.0 0.516259 0.5976239999999998 0.8399210000000004 1.0000\n B B3 1.0 0.677171 0.661462 0.4556850000000002 1.0000\n B B4 1.0 0.177171 0.338538 0.544315 1.0000\n B B5 1.0 0.018284 0.072042 0.094119 1.0000\n B B6 1.0 0.518284 0.927958 0.905881 1.0000\n B B7 1.0 0.677132 0.805444 0.293245 1.0000\n B B8 1.0 0.177132 0.194556 0.706755 1.0000\n B B9 1.0 0.539897 0.508917 0.326576 1.0000\n B B10 1.0 0.039897 0.4910829999999999 0.6734240000000001 1.0000\n B B11 1.0 0.156392 0.3333999999999999 0.015554000000000005 1.0000\n B B12 1.0 0.656392 0.6665999999999999 0.9844460000000002 1.0000\n B B13 1.0 0.038543 0.043344999999999995 0.577078 1.0000\n B B14 1.0 0.538543 0.956655 0.422922 1.0000\n B B15 1.0 0.15083 0.141526 0.243681 1.0000\n B B16 1.0 0.65083 0.858474 0.756319 1.0000\n O O1 1.0 0.24722400000000003 0.075658 0.3113970000000001 1.0000\n O O2 1.0 0.747224 0.924342 0.688603 1.0000\n O O3 1.0 0.755658 0.595858 0.046882 1.0000\n O O4 1.0 0.255658 0.404142 0.9531180000000001 1.0000\n O O5 1.0 0.256534 0.413424 0.459444 1.0000\n O O6 1.0 0.7565340000000002 0.586576 0.5405560000000001 1.0000\n O O7 1.0 0.43978100000000003 0.08396799999999999 0.458861 1.0000\n O O8 1.0 0.939781 0.916032 0.5411390000000001 1.0000\n O O9 1.0 0.943016 0.905533 0.052533000000000024 1.0000\n O O10 1.0 0.443016 0.094467 0.947467 1.0000\n O O11 1.0 0.43512 0.387075 0.295239 1.0000\n O O12 1.0 0.9351200000000001 0.6129249999999998 0.7047610000000002 1.0000\n O O13 1.0 0.755202 0.888535 0.211715 1.0000\n O O14 1.0 0.255202 0.11146499999999998 0.7882850000000003 1.0000\n O O15 1.0 0.938724 0.565674 0.20143500000000003 1.0000\n O O16 1.0 0.438724 0.4343259999999999 0.798565 1.0000\n O O17 1.0 0.9355150000000001 0.236482 0.126234 1.0000\n O O18 1.0 0.435515 0.7635179999999999 0.873766 1.0000\n O O19 1.0 0.758622 0.73478 0.3751330000000001 1.0000\n O O20 1.0 0.258622 0.26522 0.6248670000000002 1.0000\n O O21 1.0 0.592177 0.4886529999999999 0.4206430000000001 1.0000\n O O22 1.0 0.092177 0.511347 0.579357 1.0000\n O O23 1.0 0.587204 0.973721 0.328216 1.0000\n O O24 1.0 0.087204 0.026279 0.671784 1.0000\n O O25 1.0 0.582044 0.8189929999999997 0.4911730000000001 1.0000\n O O26 1.0 0.082044 0.181007 0.508827 1.0000\n O O27 1.0 0.106365 0.33370299999999997 0.2453690000000001 1.0000\n O O28 1.0 0.606365 0.666297 0.754631 1.0000\n O O29 1.0 0.105097 0.999502 0.179509 1.0000\n O O30 1.0 0.605097 0.0004979999999999999 0.820491 1.0000\n O O31 1.0 0.585027 0.642336 0.257141 1.0000\n O O32 1.0 0.085027 0.357664 0.742859 1.0000\n O O33 1.0 0.10622600000000001 0.4745119999999999 0.078784 1.0000\n O O34 1.0 0.606226 0.525488 0.9212160000000004 1.0000\n O O35 1.0 0.112462 0.140205 0.012488000000000006 1.0000\n O O36 1.0 0.612462 0.859795 0.987512 1.0000\n Bk Bk1 1.0 0.48060665999999996 0.8094882999999998 0.823247724 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ab37dc9-8396-4076-a55f-caf30a5f3971", "mp_id": "mp-771389", "action_prompt": "Insert a Bk atom in the line between atoms at indices 36 and 52, and the inserted atom must be 2.22 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V12Bi4O32\n_chemical_formula_sum \"Li8 V12 Bi4 O32\"\n_cell_length_a 8.71215\n_cell_length_b 8.79877885\n_cell_length_c 8.80335959\n_cell_angle_alpha 89.98981681000001\n_cell_angle_beta 89.94922797\n_cell_angle_gamma 89.77499762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002567 0.000341 0.9981859999999999 1.0000\n Li Li2 1.0 0.24857799999999997 0.750103 0.250215 1.0000\n Li Li3 1.0 0.747335 0.24695299999999998 0.254296 1.0000\n Li Li4 1.0 0.5025949999999999 0.000616 0.498639 1.0000\n Li Li5 1.0 0.9967879999999999 0.502961 0.507562 1.0000\n Li Li6 1.0 0.750742 0.747181 0.746887 1.0000\n Li Li7 1.0 0.2537 0.255005 0.754453 1.0000\n Li Li8 1.0 0.49814099999999994 0.496092 0.9927390000000001 1.0000\n V V1 1.0 0.626226 0.857508 0.103841 1.0000\n V V2 1.0 0.8526679999999999 0.6023729999999999 0.125949 1.0000\n V V3 1.0 0.106949 0.37251 0.145338 1.0000\n V V4 1.0 0.609383 0.625145 0.353152 1.0000\n V V5 1.0 0.356637 0.38745499999999994 0.37546 1.0000\n V V6 1.0 0.12449399999999998 0.147511 0.395781 1.0000\n V V7 1.0 0.371282 0.6388949999999999 0.606786 1.0000\n V V8 1.0 0.146219 0.89648 0.621386 1.0000\n V V9 1.0 0.898866 0.125655 0.645422 1.0000\n V V10 1.0 0.393592 0.8736949999999998 0.856675 1.0000\n V V11 1.0 0.641738 0.110891 0.873028 1.0000\n V V12 1.0 0.8799959999999998 0.361288 0.888266 1.0000\n Bi Bi1 1.0 0.374235 0.12091799999999998 0.121033 1.0000\n Bi Bi2 1.0 0.876408 0.881032 0.376969 1.0000\n Bi Bi3 1.0 0.629066 0.37619 0.621472 1.0000\n Bi Bi4 1.0 0.125478 0.629346 0.879982 1.0000\n O O1 1.0 0.404845 0.861207 0.096091 1.0000\n O O2 1.0 0.642698 0.083734 0.095816 1.0000\n O O3 1.0 0.885707 0.376521 0.122296 1.0000\n O O4 1.0 0.844777 0.834776 0.109524 1.0000\n O O5 1.0 0.085879 0.607451 0.136512 1.0000\n O O6 1.0 0.62397 0.6266729999999998 0.129806 1.0000\n O O7 1.0 0.326452 0.390419 0.14494 1.0000\n O O8 1.0 0.111366 0.14903 0.164061 1.0000\n O O9 1.0 0.609494 0.850876 0.333608 1.0000\n O O10 1.0 0.82025 0.606276 0.367571 1.0000\n O O11 1.0 0.12588 0.37619999999999987 0.370018 1.0000\n O O12 1.0 0.585982 0.392102 0.360238 1.0000\n O O13 1.0 0.367304 0.177667 0.391452 1.0000\n O O14 1.0 0.382856 0.612247 0.374841 1.0000\n O O15 1.0 0.14003 0.9173609999999999 0.395518 1.0000\n O O16 1.0 0.882239 0.133513 0.416815 1.0000\n O O17 1.0 0.59327 0.639834 0.587026 1.0000\n O O18 1.0 0.357267 0.417378 0.601353 1.0000\n O O19 1.0 0.127147 0.122043 0.622381 1.0000\n O O20 1.0 0.15504199999999999 0.6633989999999997 0.60583 1.0000\n O O21 1.0 0.927435 0.883277 0.637078 1.0000\n O O22 1.0 0.363505 0.8723349999999997 0.621908 1.0000\n O O23 1.0 0.66168 0.108545 0.659055 1.0000\n O O24 1.0 0.889778 0.364289 0.664038 1.0000\n O O25 1.0 0.3874069999999999 0.643595 0.83213 1.0000\n O O26 1.0 0.16380299999999998 0.889545 0.854761 1.0000\n O O27 1.0 0.874293 0.137897 0.87348 1.0000\n O O28 1.0 0.414426 0.108007 0.866243 1.0000\n O O29 1.0 0.645653 0.333153 0.888874 1.0000\n O O30 1.0 0.624141 0.879273 0.878929 1.0000\n O O31 1.0 0.856753 0.573981 0.888555 1.0000\n O O32 1.0 0.105128 0.361112 0.9157320000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V12Bi4O32Bk\n_chemical_formula_sum \"Li8 V12 Bi4 O32 Bk1\"\n_cell_length_a 8.71215\n_cell_length_b 8.79877885\n_cell_length_c 8.80335959\n_cell_angle_alpha 89.98981681000001\n_cell_angle_beta 89.94922797\n_cell_angle_gamma 89.77499762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002567 0.000341 0.9981859999999999 1.0000\n Li Li2 1.0 0.24857799999999997 0.750103 0.250215 1.0000\n Li Li3 1.0 0.747335 0.24695299999999998 0.254296 1.0000\n Li Li4 1.0 0.5025949999999999 0.000616 0.498639 1.0000\n Li Li5 1.0 0.9967879999999999 0.502961 0.507562 1.0000\n Li Li6 1.0 0.750742 0.747181 0.746887 1.0000\n Li Li7 1.0 0.2537 0.255005 0.754453 1.0000\n Li Li8 1.0 0.49814099999999994 0.496092 0.9927390000000001 1.0000\n V V1 1.0 0.626226 0.857508 0.103841 1.0000\n V V2 1.0 0.8526679999999999 0.6023729999999999 0.125949 1.0000\n V V3 1.0 0.106949 0.37251 0.145338 1.0000\n V V4 1.0 0.609383 0.625145 0.353152 1.0000\n V V5 1.0 0.356637 0.38745499999999994 0.37546 1.0000\n V V6 1.0 0.12449399999999998 0.147511 0.395781 1.0000\n V V7 1.0 0.371282 0.6388949999999999 0.606786 1.0000\n V V8 1.0 0.146219 0.89648 0.621386 1.0000\n V V9 1.0 0.898866 0.125655 0.645422 1.0000\n V V10 1.0 0.393592 0.8736949999999998 0.856675 1.0000\n V V11 1.0 0.641738 0.110891 0.873028 1.0000\n V V12 1.0 0.8799959999999998 0.361288 0.888266 1.0000\n Bi Bi1 1.0 0.374235 0.12091799999999998 0.121033 1.0000\n Bi Bi2 1.0 0.876408 0.881032 0.376969 1.0000\n Bi Bi3 1.0 0.629066 0.37619 0.621472 1.0000\n Bi Bi4 1.0 0.125478 0.629346 0.879982 1.0000\n O O1 1.0 0.404845 0.861207 0.096091 1.0000\n O O2 1.0 0.642698 0.083734 0.095816 1.0000\n O O3 1.0 0.885707 0.376521 0.122296 1.0000\n O O4 1.0 0.844777 0.834776 0.109524 1.0000\n O O5 1.0 0.085879 0.607451 0.136512 1.0000\n O O6 1.0 0.62397 0.6266729999999998 0.129806 1.0000\n O O7 1.0 0.326452 0.390419 0.14494 1.0000\n O O8 1.0 0.111366 0.14903 0.164061 1.0000\n O O9 1.0 0.609494 0.850876 0.333608 1.0000\n O O10 1.0 0.82025 0.606276 0.367571 1.0000\n O O11 1.0 0.12588 0.37619999999999987 0.370018 1.0000\n O O12 1.0 0.585982 0.392102 0.360238 1.0000\n O O13 1.0 0.367304 0.177667 0.391452 1.0000\n O O14 1.0 0.382856 0.612247 0.374841 1.0000\n O O15 1.0 0.14003 0.9173609999999999 0.395518 1.0000\n O O16 1.0 0.882239 0.133513 0.416815 1.0000\n O O17 1.0 0.59327 0.639834 0.587026 1.0000\n O O18 1.0 0.357267 0.417378 0.601353 1.0000\n O O19 1.0 0.127147 0.122043 0.622381 1.0000\n O O20 1.0 0.15504199999999999 0.6633989999999997 0.60583 1.0000\n O O21 1.0 0.927435 0.883277 0.637078 1.0000\n O O22 1.0 0.363505 0.8723349999999997 0.621908 1.0000\n O O23 1.0 0.66168 0.108545 0.659055 1.0000\n O O24 1.0 0.889778 0.364289 0.664038 1.0000\n O O25 1.0 0.3874069999999999 0.643595 0.83213 1.0000\n O O26 1.0 0.16380299999999998 0.889545 0.854761 1.0000\n O O27 1.0 0.874293 0.137897 0.87348 1.0000\n O O28 1.0 0.414426 0.108007 0.866243 1.0000\n O O29 1.0 0.645653 0.333153 0.888874 1.0000\n O O30 1.0 0.624141 0.879273 0.878929 1.0000\n O O31 1.0 0.856753 0.573981 0.888555 1.0000\n O O32 1.0 0.105128 0.361112 0.9157320000000001 1.0000\n Bk Bk1 1.0 0.4861590230000002 0.24405952199999992 0.603851194 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aef0b050-9bfd-4b34-ae42-4340bf2af695", "mp_id": "mp-1245147", "action_prompt": "Insert a Bh atom in the line between atoms at indices 32 and 52, and the inserted atom must be 2.40 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr16Fe16O48\n_chemical_formula_sum \"Cr16 Fe16 O48\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr16Fe16O48Bh\n_chemical_formula_sum \"Cr16 Fe16 O48 Bh1\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n Bh Bh1 1.0 0.21122692708 0.7697654344399999 0.3889172015099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7346b3e-ac4a-4c33-8aa6-4c14d41bd964", "mp_id": "mp-1219581", "action_prompt": "Insert a Nh atom in the line between atoms at indices 4 and 17, and the inserted atom must be 2.62 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg2Al2F12\n_chemical_formula_sum \"Rb2 Mg2 Al2 F12\"\n_cell_length_a 7.15675315\n_cell_length_b 7.156753149999999\n_cell_length_c 7.15675315\n_cell_angle_alpha 120.42557155\n_cell_angle_beta 119.40563128000001\n_cell_angle_gamma 90.14850864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.619128 0.869128 0.75 1.0000\n Rb Rb2 1.0 0.3808719999999998 0.130872 0.25 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Mg Mg2 1.0 0.9999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Al Al1 1.0 2.423897317146962e-19 0.5 0.0 1.0000\n Al Al2 1.0 0.0 0.0 0.4999999999999999 1.0000\n F F1 1.0 0.052745999999999994 0.8027460000000002 0.25 1.0000\n F F2 1.0 0.668888 0.41888800000000015 0.25 1.0000\n F F3 1.0 0.056615 0.8334000000000001 0.633563 1.0000\n F F4 1.0 0.6998369999999997 0.4230520000000001 0.8664370000000001 1.0000\n F F5 1.0 0.6998369999999997 0.8334000000000001 0.276785 1.0000\n F F6 1.0 0.056614999999999964 0.4230520000000001 0.223215 1.0000\n F F7 1.0 0.9472539999999996 0.19725400000000007 0.75 1.0000\n F F8 1.0 0.331112 0.5811120000000001 0.75 1.0000\n F F9 1.0 0.9433849999999997 0.16660000000000008 0.366437 1.0000\n F F10 1.0 0.300163 0.5769480000000002 0.133563 1.0000\n F F11 1.0 0.300163 0.16660000000000008 0.723215 1.0000\n F F12 1.0 0.9433850000000001 0.5769480000000002 0.776785 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg2Al2F12Nh\n_chemical_formula_sum \"Rb2 Mg2 Al2 F12 Nh1\"\n_cell_length_a 7.15675315\n_cell_length_b 7.156753149999999\n_cell_length_c 7.15675315\n_cell_angle_alpha 120.42557155\n_cell_angle_beta 119.40563128000001\n_cell_angle_gamma 90.14850864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.619128 0.869128 0.75 1.0000\n Rb Rb2 1.0 0.3808719999999998 0.130872 0.25 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.5 0.0 1.0000\n Mg Mg2 1.0 0.9999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Al Al1 1.0 2.423897317146962e-19 0.5 0.0 1.0000\n Al Al2 1.0 0.0 0.0 0.4999999999999999 1.0000\n F F1 1.0 0.052745999999999994 0.8027460000000002 0.25 1.0000\n F F2 1.0 0.668888 0.41888800000000015 0.25 1.0000\n F F3 1.0 0.056615 0.8334000000000001 0.633563 1.0000\n F F4 1.0 0.6998369999999997 0.4230520000000001 0.8664370000000001 1.0000\n F F5 1.0 0.6998369999999997 0.8334000000000001 0.276785 1.0000\n F F6 1.0 0.056614999999999964 0.4230520000000001 0.223215 1.0000\n F F7 1.0 0.9472539999999996 0.19725400000000007 0.75 1.0000\n F F8 1.0 0.331112 0.5811120000000001 0.75 1.0000\n F F9 1.0 0.9433849999999997 0.16660000000000008 0.366437 1.0000\n F F10 1.0 0.300163 0.5769480000000002 0.133563 1.0000\n F F11 1.0 0.300163 0.16660000000000008 0.723215 1.0000\n F F12 1.0 0.9433850000000001 0.5769480000000002 0.776785 1.0000\n Nh Nh1 1.0 0.40659893500000005 0.5331645880000001 0.33479433499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ab2e17c-010c-47e6-a1b7-af9764fa52c9", "mp_id": "mp-776732", "action_prompt": "Insert a Se atom in the line between atoms at indices 2 and 11, and the inserted atom must be 2.02 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe3F8\n_chemical_formula_sum \"Li2 Fe3 F8\"\n_cell_length_a 6.2334377\n_cell_length_b 6.2334377\n_cell_length_c 6.233437549999999\n_cell_angle_alpha 59.31060473\n_cell_angle_beta 59.310604729999994\n_cell_angle_gamma 59.310609109999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.132985 0.132985 0.132985 1.0000\n Li Li2 1.0 0.8670149999999996 0.8670149999999999 0.8670149999999999 1.0000\n Fe Fe1 1.0 0.5000000000000001 6.213442462431979e-17 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 3.5621532709796924e-17 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.570001 0.09840800000000001 0.098408 1.0000\n F F2 1.0 0.09840800000000001 0.09840800000000001 0.570001 1.0000\n F F3 1.0 0.09840800000000002 0.570001 0.098408 1.0000\n F F4 1.0 0.596046 0.5960460000000001 0.596046 1.0000\n F F5 1.0 0.40395399999999965 0.4039539999999999 0.403954 1.0000\n F F6 1.0 0.901592 0.42999899999999996 0.9015919999999998 1.0000\n F F7 1.0 0.9015919999999998 0.901592 0.42999899999999996 1.0000\n F F8 1.0 0.42999899999999996 0.9015920000000001 0.9015919999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe3F8Se\n_chemical_formula_sum \"Li2 Fe3 F8 Se1\"\n_cell_length_a 6.2334377\n_cell_length_b 6.2334377\n_cell_length_c 6.233437549999999\n_cell_angle_alpha 59.31060473\n_cell_angle_beta 59.310604729999994\n_cell_angle_gamma 59.310609109999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.132985 0.132985 0.132985 1.0000\n Li Li2 1.0 0.8670149999999996 0.8670149999999999 0.8670149999999999 1.0000\n Fe Fe1 1.0 0.5000000000000001 6.213442462431979e-17 0.4999999999999998 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 3.5621532709796924e-17 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.570001 0.09840800000000001 0.098408 1.0000\n F F2 1.0 0.09840800000000001 0.09840800000000001 0.570001 1.0000\n F F3 1.0 0.09840800000000002 0.570001 0.098408 1.0000\n F F4 1.0 0.596046 0.5960460000000001 0.596046 1.0000\n F F5 1.0 0.40395399999999965 0.4039539999999999 0.403954 1.0000\n F F6 1.0 0.901592 0.42999899999999996 0.9015919999999998 1.0000\n F F7 1.0 0.9015919999999998 0.901592 0.42999899999999996 1.0000\n F F8 1.0 0.42999899999999996 0.9015920000000001 0.9015919999999998 1.0000\n Se Se1 1.0 0.616060088 0.2605600880000001 0.4797697109999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a589fe5-3fb3-414e-93b6-feb040ee45d8", "mp_id": "mp-779526", "action_prompt": "Insert a Zn atom in the line between atoms at indices 3 and 17, and the inserted atom must be 1.35 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe10O14F6\n_chemical_formula_sum \"Fe10 O14 F6\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe10O14F6Zn\n_chemical_formula_sum \"Fe10 O14 F6 Zn1\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n Zn Zn1 1.0 0.280387291 0.869343088 0.5000813009999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f1369d4-22b5-45fb-b5e9-ce88c9457a71", "mp_id": "mp-776832", "action_prompt": "Insert a Ne atom in the line between atoms at indices 49 and 20, and the inserted atom must be 6.64 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn7SbP12O48\n_chemical_formula_sum \"Mn7 Sb1 P12 O48\"\n_cell_length_a 8.4872352\n_cell_length_b 8.47984749\n_cell_length_c 11.82462584\n_cell_angle_alpha 90.03725513\n_cell_angle_beta 89.97815392000001\n_cell_angle_gamma 90.01172787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25025 0.965245 0.617999 1.0000\n Mn Mn2 1.0 0.250054 0.5351509999999997 0.381943 1.0000\n Mn Mn3 1.0 0.24970500000000004 0.03506799999999998 0.117469 1.0000\n Mn Mn4 1.0 0.249746 0.465775 0.881656 1.0000\n Mn Mn5 1.0 0.7504799999999999 0.535717 0.117978 1.0000\n Mn Mn6 1.0 0.750455 0.964305 0.882216 1.0000\n Mn Mn7 1.0 0.749539 0.033593 0.381188 1.0000\n Sb Sb1 1.0 0.749608 0.4666239999999998 0.620689 1.0000\n P P1 1.0 0.041737 0.246773 0.497971 1.0000\n P P2 1.0 0.463634 0.7499849999999997 0.999966 1.0000\n P P3 1.0 0.537071 0.250412 0.999826 1.0000\n P P4 1.0 0.965656 0.7545879999999997 0.498101 1.0000\n P P5 1.0 0.10714199999999999 0.391393 0.144987 1.0000\n P P6 1.0 0.107151 0.108554 0.854669 1.0000\n P P7 1.0 0.386784 0.609123 0.646048 1.0000\n P P8 1.0 0.392702 0.8916569999999997 0.35480400000000006 1.0000\n P P9 1.0 0.605177 0.10087999999999997 0.645965 1.0000\n P P10 1.0 0.603934 0.39051399999999986 0.34947900000000004 1.0000\n P P11 1.0 0.896555 0.6094909999999999 0.8586789999999999 1.0000\n P P12 1.0 0.892934 0.891852 0.145197 1.0000\n O O1 1.0 0.05975799999999999 0.641212 0.423447 1.0000\n O O2 1.0 0.06151 0.862419 0.57527 1.0000\n O O3 1.0 0.074493 0.901468 0.158774 1.0000\n O O4 1.0 0.076509 0.601817 0.844204 1.0000\n O O5 1.0 0.148955 0.157457 0.580199 1.0000\n O O6 1.0 0.14797699999999997 0.340064 0.416969 1.0000\n O O7 1.0 0.159749 0.438088 0.026766 1.0000\n O O8 1.0 0.159568 0.062018 0.9733269999999999 1.0000\n O O9 1.0 0.153414 0.22212 0.17623400000000003 1.0000\n O O10 1.0 0.15279 0.27822499999999983 0.8242939999999999 1.0000\n O O11 1.0 0.177429 0.514362 0.22788 1.0000\n O O12 1.0 0.17844199999999996 0.9869259999999999 0.772139 1.0000\n O O13 1.0 0.321101 0.013053999999999994 0.271797 1.0000\n O O14 1.0 0.317275 0.486289 0.727639 1.0000\n O O15 1.0 0.341629 0.7786109999999997 0.676544 1.0000\n O O16 1.0 0.347052 0.7219739999999997 0.323615 1.0000\n O O17 1.0 0.340029 0.5615059999999996 0.526298 1.0000\n O O18 1.0 0.341256 0.938089 0.473561 1.0000\n O O19 1.0 0.35306 0.840549 0.081107 1.0000\n O O20 1.0 0.354814 0.6583299999999999 0.9189970000000001 1.0000\n O O21 1.0 0.424675 0.09643099999999996 0.65846 1.0000\n O O22 1.0 0.423066 0.399774 0.3388169999999999 1.0000\n O O23 1.0 0.44085 0.140793 0.076576 1.0000\n O O24 1.0 0.440485 0.35877 0.92319 1.0000\n O O25 1.0 0.559759 0.6405989999999997 0.076559 1.0000\n O O26 1.0 0.559993 0.859281 0.923393 1.0000\n O O27 1.0 0.570447 0.605486 0.658841 1.0000\n O O28 1.0 0.574373 0.9009259999999998 0.341025 1.0000\n O O29 1.0 0.646876 0.34135899999999986 0.080797 1.0000\n O O30 1.0 0.646758 0.157896 0.918937 1.0000\n O O31 1.0 0.6602229999999999 0.063158 0.526599 1.0000\n O O32 1.0 0.657091 0.439411 0.469317 1.0000\n O O33 1.0 0.652516 0.22111999999999993 0.322344 1.0000\n O O34 1.0 0.650237 0.272673 0.679932 1.0000\n O O35 1.0 0.679059 0.5129059999999996 0.270117 1.0000\n O O36 1.0 0.67993 0.982293 0.7284129999999999 1.0000\n O O37 1.0 0.820573 0.013593999999999995 0.22756100000000004 1.0000\n O O38 1.0 0.821018 0.48390999999999995 0.778412 1.0000\n O O39 1.0 0.846283 0.722625 0.176554 1.0000\n O O40 1.0 0.846471 0.776862 0.8250750000000001 1.0000\n O O41 1.0 0.842475 0.564051 0.976674 1.0000\n O O42 1.0 0.840518 0.9383399999999996 0.026695 1.0000\n O O43 1.0 0.856543 0.664999 0.582291 1.0000\n O O44 1.0 0.855453 0.8429639999999998 0.416685 1.0000\n O O45 1.0 0.925181 0.098691 0.841314 1.0000\n O O46 1.0 0.925622 0.40148299999999987 0.159082 1.0000\n O O47 1.0 0.940167 0.141156 0.42320299999999994 1.0000\n O O48 1.0 0.9462329999999999 0.3571679999999998 0.577251 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn7SbP12O48Ne\n_chemical_formula_sum \"Mn7 Sb1 P12 O48 Ne1\"\n_cell_length_a 8.4872352\n_cell_length_b 8.47984749\n_cell_length_c 11.82462584\n_cell_angle_alpha 90.03725513\n_cell_angle_beta 89.97815392000001\n_cell_angle_gamma 90.01172787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25025 0.965245 0.617999 1.0000\n Mn Mn2 1.0 0.250054 0.5351509999999997 0.381943 1.0000\n Mn Mn3 1.0 0.24970500000000004 0.03506799999999998 0.117469 1.0000\n Mn Mn4 1.0 0.249746 0.465775 0.881656 1.0000\n Mn Mn5 1.0 0.7504799999999999 0.535717 0.117978 1.0000\n Mn Mn6 1.0 0.750455 0.964305 0.882216 1.0000\n Mn Mn7 1.0 0.749539 0.033593 0.381188 1.0000\n Sb Sb1 1.0 0.749608 0.4666239999999998 0.620689 1.0000\n P P1 1.0 0.041737 0.246773 0.497971 1.0000\n P P2 1.0 0.463634 0.7499849999999997 0.999966 1.0000\n P P3 1.0 0.537071 0.250412 0.999826 1.0000\n P P4 1.0 0.965656 0.7545879999999997 0.498101 1.0000\n P P5 1.0 0.10714199999999999 0.391393 0.144987 1.0000\n P P6 1.0 0.107151 0.108554 0.854669 1.0000\n P P7 1.0 0.386784 0.609123 0.646048 1.0000\n P P8 1.0 0.392702 0.8916569999999997 0.35480400000000006 1.0000\n P P9 1.0 0.605177 0.10087999999999997 0.645965 1.0000\n P P10 1.0 0.603934 0.39051399999999986 0.34947900000000004 1.0000\n P P11 1.0 0.896555 0.6094909999999999 0.8586789999999999 1.0000\n P P12 1.0 0.892934 0.891852 0.145197 1.0000\n O O1 1.0 0.05975799999999999 0.641212 0.423447 1.0000\n O O2 1.0 0.06151 0.862419 0.57527 1.0000\n O O3 1.0 0.074493 0.901468 0.158774 1.0000\n O O4 1.0 0.076509 0.601817 0.844204 1.0000\n O O5 1.0 0.148955 0.157457 0.580199 1.0000\n O O6 1.0 0.14797699999999997 0.340064 0.416969 1.0000\n O O7 1.0 0.159749 0.438088 0.026766 1.0000\n O O8 1.0 0.159568 0.062018 0.9733269999999999 1.0000\n O O9 1.0 0.153414 0.22212 0.17623400000000003 1.0000\n O O10 1.0 0.15279 0.27822499999999983 0.8242939999999999 1.0000\n O O11 1.0 0.177429 0.514362 0.22788 1.0000\n O O12 1.0 0.17844199999999996 0.9869259999999999 0.772139 1.0000\n O O13 1.0 0.321101 0.013053999999999994 0.271797 1.0000\n O O14 1.0 0.317275 0.486289 0.727639 1.0000\n O O15 1.0 0.341629 0.7786109999999997 0.676544 1.0000\n O O16 1.0 0.347052 0.7219739999999997 0.323615 1.0000\n O O17 1.0 0.340029 0.5615059999999996 0.526298 1.0000\n O O18 1.0 0.341256 0.938089 0.473561 1.0000\n O O19 1.0 0.35306 0.840549 0.081107 1.0000\n O O20 1.0 0.354814 0.6583299999999999 0.9189970000000001 1.0000\n O O21 1.0 0.424675 0.09643099999999996 0.65846 1.0000\n O O22 1.0 0.423066 0.399774 0.3388169999999999 1.0000\n O O23 1.0 0.44085 0.140793 0.076576 1.0000\n O O24 1.0 0.440485 0.35877 0.92319 1.0000\n O O25 1.0 0.559759 0.6405989999999997 0.076559 1.0000\n O O26 1.0 0.559993 0.859281 0.923393 1.0000\n O O27 1.0 0.570447 0.605486 0.658841 1.0000\n O O28 1.0 0.574373 0.9009259999999998 0.341025 1.0000\n O O29 1.0 0.646876 0.34135899999999986 0.080797 1.0000\n O O30 1.0 0.646758 0.157896 0.918937 1.0000\n O O31 1.0 0.6602229999999999 0.063158 0.526599 1.0000\n O O32 1.0 0.657091 0.439411 0.469317 1.0000\n O O33 1.0 0.652516 0.22111999999999993 0.322344 1.0000\n O O34 1.0 0.650237 0.272673 0.679932 1.0000\n O O35 1.0 0.679059 0.5129059999999996 0.270117 1.0000\n O O36 1.0 0.67993 0.982293 0.7284129999999999 1.0000\n O O37 1.0 0.820573 0.013593999999999995 0.22756100000000004 1.0000\n O O38 1.0 0.821018 0.48390999999999995 0.778412 1.0000\n O O39 1.0 0.846283 0.722625 0.176554 1.0000\n O O40 1.0 0.846471 0.776862 0.8250750000000001 1.0000\n O O41 1.0 0.842475 0.564051 0.976674 1.0000\n O O42 1.0 0.840518 0.9383399999999996 0.026695 1.0000\n O O43 1.0 0.856543 0.664999 0.582291 1.0000\n O O44 1.0 0.855453 0.8429639999999998 0.416685 1.0000\n O O45 1.0 0.925181 0.098691 0.841314 1.0000\n O O46 1.0 0.925622 0.40148299999999987 0.159082 1.0000\n O O47 1.0 0.940167 0.141156 0.42320299999999994 1.0000\n O O48 1.0 0.9462329999999999 0.3571679999999998 0.577251 1.0000\n Ne Ne1 1.0 0.19946399999999997 0.526182792 0.54137362 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f293bcc-0906-44ba-94bd-cbc527020562", "mp_id": "mp-542493", "action_prompt": "Insert a Ca atom in the line between atoms at indices 24 and 14, and the inserted atom must be 3.70 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc10Co8Si20\n_chemical_formula_sum \"Sc10 Co8 Si20\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc10Co8Si20Ca\n_chemical_formula_sum \"Sc10 Co8 Si20 Ca1\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n Ca Ca1 1.0 0.91507387384 0.49984497326 1.3084000000000005e-07 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c051196-9af2-4f6d-a516-5546db59eeb3", "mp_id": "mp-1811207", "action_prompt": "Insert a V atom in the line between atoms at indices 11 and 0, and the inserted atom must be 1.96 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Ti4S8\n_chemical_formula_sum \"Ca2 Ti4 S8\"\n_cell_length_a 7.57230625\n_cell_length_b 7.57230674\n_cell_length_c 7.56058097\n_cell_angle_alpha 119.44504818000001\n_cell_angle_beta 121.60871166\n_cell_angle_gamma 89.19031634999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.500001 1.0000000000000002e-06 1.0000\n Ca Ca2 1.0 9.999999999759216e-07 0.0 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.37532999999999994 0.62533 0.75 1.0000\n Ti Ti2 1.0 0.62467 0.374671 0.25 1.0000\n Ti Ti3 1.0 0.500001 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.7418900000000004 0.760081 0.518606 1.0000\n S S2 1.0 0.741476 0.2232859999999999 0.981396 1.0000\n S S3 1.0 0.25094 0.232748 0.017807 1.0000\n S S4 1.0 0.25811 0.23991899999999988 0.48139499999999996 1.0000\n S S5 1.0 0.285059 0.766867 0.517806 1.0000\n S S6 1.0 0.258524 0.776715 0.018606 1.0000\n S S7 1.0 0.71494 0.23313199999999998 0.4821929999999999 1.0000\n S S8 1.0 0.7490600000000001 0.7672529999999999 0.9821929999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Ti4S8V\n_chemical_formula_sum \"Ca2 Ti4 S8 V1\"\n_cell_length_a 7.57230625\n_cell_length_b 7.57230674\n_cell_length_c 7.56058097\n_cell_angle_alpha 119.44504818000001\n_cell_angle_beta 121.60871166\n_cell_angle_gamma 89.19031634999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.500001 1.0000000000000002e-06 1.0000\n Ca Ca2 1.0 9.999999999759216e-07 0.0 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.37532999999999994 0.62533 0.75 1.0000\n Ti Ti2 1.0 0.62467 0.374671 0.25 1.0000\n Ti Ti3 1.0 0.500001 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.7418900000000004 0.760081 0.518606 1.0000\n S S2 1.0 0.741476 0.2232859999999999 0.981396 1.0000\n S S3 1.0 0.25094 0.232748 0.017807 1.0000\n S S4 1.0 0.25811 0.23991899999999988 0.48139499999999996 1.0000\n S S5 1.0 0.285059 0.766867 0.517806 1.0000\n S S6 1.0 0.258524 0.776715 0.018606 1.0000\n S S7 1.0 0.71494 0.23313199999999998 0.4821929999999999 1.0000\n S S8 1.0 0.7490600000000001 0.7672529999999999 0.9821929999999998 1.0000\n V V1 1.0 0.077298676 0.5827384860000001 0.005563895000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f371303e-51ee-410f-8c70-f7c46321d023", "mp_id": "mp-1045681", "action_prompt": "Insert a Mt atom in the line between atoms at indices 9 and 50, and the inserted atom must be 4.45 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56Mt\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56 Mt1\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n Mt Mt1 1.0 0.6648703349999998 0.646484149 0.5449796490000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "670cc26f-539e-4830-9f51-425d5192e0a5", "mp_id": "mp-2321", "action_prompt": "Insert a Md atom in the line between atoms at indices 2 and 15, and the inserted atom must be 0.86 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb6Ge10\n_chemical_formula_sum \"Tb6 Ge10\"\n_cell_length_a 5.7646017\n_cell_length_b 7.46210898\n_cell_length_c 9.12937743\n_cell_angle_alpha 82.99785231\n_cell_angle_beta 71.59589664\n_cell_angle_gamma 67.28637543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6658118099999999 0.98227304 0.66482406 1.0000\n Tb Tb2 1.0 0.35178452000000016 0.9822866899999997 0.33523876 1.0000\n Tb Tb3 1.0 0.9370232800000001 0.4822866899999999 0.16476124 1.0000\n Tb Tb4 1.0 0.58063587 0.48227303999999993 0.83517594 1.0000\n Tb Tb5 1.0 0.25182171000000014 0.49621877999999986 0.5000572 1.0000\n Tb Tb6 1.0 0.0018789200000000757 0.9962187799999996 0.9999428 1.0000\n Ge Ge1 1.0 0.2550933800000001 0.8231215699999999 0.67445434 1.0000\n Ge Ge2 1.0 0.9217703700000002 0.82335852 0.32564834 1.0000\n Ge Ge3 1.0 0.4974177200000002 0.32335851999999987 0.17435166 1.0000\n Ge Ge4 1.0 0.17954872000000002 0.32312157 0.82554566 1.0000\n Ge Ge5 1.0 0.03734993000000003 0.18389125 0.6335796 1.0000\n Ge Ge6 1.0 0.7785180100000003 0.18421312 0.3667321399999998 1.0000\n Ge Ge7 1.0 0.44682488000000004 0.10603602999999996 0.00011332 1.0000\n Ge Ge8 1.0 0.6969381999999997 0.60603603 0.49988668 1.0000\n Ge Ge9 1.0 0.92092853 0.68389125 0.8664204 1.0000\n Ge Ge10 1.0 0.39525015 0.68421312 0.13326786 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb6Ge10Md\n_chemical_formula_sum \"Tb6 Ge10 Md1\"\n_cell_length_a 5.7646017\n_cell_length_b 7.46210898\n_cell_length_c 9.12937743\n_cell_angle_alpha 82.99785231\n_cell_angle_beta 71.59589664\n_cell_angle_gamma 67.28637543\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.6658118099999999 0.98227304 0.66482406 1.0000\n Tb Tb2 1.0 0.35178452000000016 0.9822866899999997 0.33523876 1.0000\n Tb Tb3 1.0 0.9370232800000001 0.4822866899999999 0.16476124 1.0000\n Tb Tb4 1.0 0.58063587 0.48227303999999993 0.83517594 1.0000\n Tb Tb5 1.0 0.25182171000000014 0.49621877999999986 0.5000572 1.0000\n Tb Tb6 1.0 0.0018789200000000757 0.9962187799999996 0.9999428 1.0000\n Ge Ge1 1.0 0.2550933800000001 0.8231215699999999 0.67445434 1.0000\n Ge Ge2 1.0 0.9217703700000002 0.82335852 0.32564834 1.0000\n Ge Ge3 1.0 0.4974177200000002 0.32335851999999987 0.17435166 1.0000\n Ge Ge4 1.0 0.17954872000000002 0.32312157 0.82554566 1.0000\n Ge Ge5 1.0 0.03734993000000003 0.18389125 0.6335796 1.0000\n Ge Ge6 1.0 0.7785180100000003 0.18421312 0.3667321399999998 1.0000\n Ge Ge7 1.0 0.44682488000000004 0.10603602999999996 0.00011332 1.0000\n Ge Ge8 1.0 0.6969381999999997 0.60603603 0.49988668 1.0000\n Ge Ge9 1.0 0.92092853 0.68389125 0.8664204 1.0000\n Ge Ge10 1.0 0.39525015 0.68421312 0.13326786 1.0000\n Md Md1 1.0 0.7804508454300001 0.54064342827 0.15565965318 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c981977a-1d4f-4cfb-871f-a1c689d1d6cf", "mp_id": "mp-1105652", "action_prompt": "Insert a Zn atom in the line between atoms at indices 6 and 10, and the inserted atom must be 1.56 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural YbCo4P12\n_chemical_formula_sum \"Yb1 Co4 P12\"\n_cell_length_a 6.71855447\n_cell_length_b 6.718554469999999\n_cell_length_c 6.71855447\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Co Co3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n P P1 1.0 0.34951838999999985 0.20460401000000003 0.85508562 1.0000\n P P2 1.0 0.65048161 0.79539599 0.14491438000000004 1.0000\n P P3 1.0 0.65048161 0.50556723 0.85508562 1.0000\n P P4 1.0 0.34951839000000007 0.49443277000000013 0.14491438000000004 1.0000\n P P5 1.0 0.20460400999999998 0.85508562 0.34951839 1.0000\n P P6 1.0 0.79539599 0.14491438 0.65048161 1.0000\n P P7 1.0 0.50556723 0.85508562 0.65048161 1.0000\n P P8 1.0 0.49443276999999985 0.14491438 0.34951839 1.0000\n P P9 1.0 0.8550856199999994 0.34951839000000007 0.20460401 1.0000\n P P10 1.0 0.14491438000000006 0.6504816100000002 0.7953959900000002 1.0000\n P P11 1.0 0.8550856199999994 0.6504816100000002 0.50556723 1.0000\n P P12 1.0 0.14491438000000006 0.34951839000000007 0.49443277000000013 1.0000\n", "output": "data_image0\n_chemical_formula_structural YbCo4P12Zn\n_chemical_formula_sum \"Yb1 Co4 P12 Zn1\"\n_cell_length_a 6.71855447\n_cell_length_b 6.718554469999999\n_cell_length_c 6.71855447\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.4999999999999998 0.0 0.0 1.0000\n Co Co3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n P P1 1.0 0.34951838999999985 0.20460401000000003 0.85508562 1.0000\n P P2 1.0 0.65048161 0.79539599 0.14491438000000004 1.0000\n P P3 1.0 0.65048161 0.50556723 0.85508562 1.0000\n P P4 1.0 0.34951839000000007 0.49443277000000013 0.14491438000000004 1.0000\n P P5 1.0 0.20460400999999998 0.85508562 0.34951839 1.0000\n P P6 1.0 0.79539599 0.14491438 0.65048161 1.0000\n P P7 1.0 0.50556723 0.85508562 0.65048161 1.0000\n P P8 1.0 0.49443276999999985 0.14491438 0.34951839 1.0000\n P P9 1.0 0.8550856199999994 0.34951839000000007 0.20460401 1.0000\n P P10 1.0 0.14491438000000006 0.6504816100000002 0.7953959900000002 1.0000\n P P11 1.0 0.8550856199999994 0.6504816100000002 0.50556723 1.0000\n P P12 1.0 0.14491438000000006 0.34951839000000007 0.49443277000000013 1.0000\n Zn Zn1 1.0 0.6852610612000001 0.6392804036 0.26625051520000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "acf98941-48ba-4a37-9495-2d814f7f7ec0", "mp_id": "mp-570598", "action_prompt": "Insert a Tc atom in the line between atoms at indices 0 and 22, and the inserted atom must be 3.38 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Si14N20\n_chemical_formula_sum \"Sr2 Si14 N20\"\n_cell_length_a 6.72778808\n_cell_length_b 6.83504655\n_cell_length_c 9.60918669\n_cell_angle_alpha 73.85418394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9480295199999996 0.95117567 0.33493259 1.0000\n Sr Sr2 1.0 0.051970479999999986 0.95117567 0.8349325899999999 1.0000\n Si Si1 1.0 0.02605811 0.53915857 0.17170491999999998 1.0000\n Si Si2 1.0 0.39502083999999993 0.10914420000000001 0.42622356999999994 1.0000\n Si Si3 1.0 0.3807908199999999 0.2963888 0.11599568999999998 1.0000\n Si Si4 1.0 0.02670415 0.35398624000000006 0.48358515999999996 1.0000\n Si Si5 1.0 0.6233341899999998 0.8495729299999999 0.69058593 1.0000\n Si Si6 1.0 0.3705715299999999 0.48417261999999994 0.81220849 1.0000\n Si Si7 1.0 0.63496982 0.6661217500000001 0.00677513 1.0000\n Si Si8 1.0 0.61920918 0.2963888 0.61599569 1.0000\n Si Si9 1.0 0.36503017999999987 0.6661217500000002 0.5067751299999997 1.0000\n Si Si10 1.0 0.62942847 0.48417262 0.3122084899999999 1.0000\n Si Si11 1.0 0.6049791599999998 0.10914420000000004 0.9262235699999999 1.0000\n Si Si12 1.0 0.9739418899999999 0.5391585700000002 0.67170492 1.0000\n Si Si13 1.0 0.37666581 0.8495729299999999 0.19058593 1.0000\n Si Si14 1.0 0.97329585 0.35398623999999995 0.98358516 1.0000\n N N1 1.0 0.16608491 0.15570987999999997 0.47920664 1.0000\n N N2 1.0 0.12984062 0.31886445 0.13538291999999996 1.0000\n N N3 1.0 0.3824541099999999 0.88796998 0.36673168999999994 1.0000\n N N4 1.0 0.86858225 0.56866129 0.02244402 1.0000\n N N5 1.0 0.42229143 0.07917397 0.06134739 1.0000\n N N6 1.0 0.15701692 0.74642117 0.16911895 1.0000\n N N7 1.0 0.49859491 0.28687304 0.2755588 1.0000\n N N8 1.0 0.58483309 0.70424885 0.17529575 1.0000\n N N9 1.0 0.57770857 0.07917396999999995 0.56134739 1.0000\n N N10 1.0 0.84298308 0.74642117 0.6691189499999997 1.0000\n N N11 1.0 0.50140509 0.2868730400000002 0.7755587999999997 1.0000\n N N12 1.0 0.6175458899999998 0.8879699799999999 0.86673169 1.0000\n N N13 1.0 0.8339150899999997 0.15570988000000005 0.9792066399999999 1.0000\n N N14 1.0 0.88259972 0.44572478 0.32760989 1.0000\n N N15 1.0 0.87015938 0.31886444999999997 0.63538292 1.0000\n N N16 1.0 0.11740027999999995 0.44572477999999993 0.82760989 1.0000\n N N17 1.0 0.53808693 0.49892981 0.47598844999999995 1.0000\n N N18 1.0 0.41516691 0.70424885 0.67529575 1.0000\n N N19 1.0 0.46191306999999987 0.4989298099999999 0.97598845 1.0000\n N N20 1.0 0.13141775 0.5686612900000001 0.52244402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Si14N20Tc\n_chemical_formula_sum \"Sr2 Si14 N20 Tc1\"\n_cell_length_a 6.72778808\n_cell_length_b 6.83504655\n_cell_length_c 9.60918669\n_cell_angle_alpha 73.85418394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9480295199999996 0.95117567 0.33493259 1.0000\n Sr Sr2 1.0 0.051970479999999986 0.95117567 0.8349325899999999 1.0000\n Si Si1 1.0 0.02605811 0.53915857 0.17170491999999998 1.0000\n Si Si2 1.0 0.39502083999999993 0.10914420000000001 0.42622356999999994 1.0000\n Si Si3 1.0 0.3807908199999999 0.2963888 0.11599568999999998 1.0000\n Si Si4 1.0 0.02670415 0.35398624000000006 0.48358515999999996 1.0000\n Si Si5 1.0 0.6233341899999998 0.8495729299999999 0.69058593 1.0000\n Si Si6 1.0 0.3705715299999999 0.48417261999999994 0.81220849 1.0000\n Si Si7 1.0 0.63496982 0.6661217500000001 0.00677513 1.0000\n Si Si8 1.0 0.61920918 0.2963888 0.61599569 1.0000\n Si Si9 1.0 0.36503017999999987 0.6661217500000002 0.5067751299999997 1.0000\n Si Si10 1.0 0.62942847 0.48417262 0.3122084899999999 1.0000\n Si Si11 1.0 0.6049791599999998 0.10914420000000004 0.9262235699999999 1.0000\n Si Si12 1.0 0.9739418899999999 0.5391585700000002 0.67170492 1.0000\n Si Si13 1.0 0.37666581 0.8495729299999999 0.19058593 1.0000\n Si Si14 1.0 0.97329585 0.35398623999999995 0.98358516 1.0000\n N N1 1.0 0.16608491 0.15570987999999997 0.47920664 1.0000\n N N2 1.0 0.12984062 0.31886445 0.13538291999999996 1.0000\n N N3 1.0 0.3824541099999999 0.88796998 0.36673168999999994 1.0000\n N N4 1.0 0.86858225 0.56866129 0.02244402 1.0000\n N N5 1.0 0.42229143 0.07917397 0.06134739 1.0000\n N N6 1.0 0.15701692 0.74642117 0.16911895 1.0000\n N N7 1.0 0.49859491 0.28687304 0.2755588 1.0000\n N N8 1.0 0.58483309 0.70424885 0.17529575 1.0000\n N N9 1.0 0.57770857 0.07917396999999995 0.56134739 1.0000\n N N10 1.0 0.84298308 0.74642117 0.6691189499999997 1.0000\n N N11 1.0 0.50140509 0.2868730400000002 0.7755587999999997 1.0000\n N N12 1.0 0.6175458899999998 0.8879699799999999 0.86673169 1.0000\n N N13 1.0 0.8339150899999997 0.15570988000000005 0.9792066399999999 1.0000\n N N14 1.0 0.88259972 0.44572478 0.32760989 1.0000\n N N15 1.0 0.87015938 0.31886444999999997 0.63538292 1.0000\n N N16 1.0 0.11740027999999995 0.44572477999999993 0.82760989 1.0000\n N N17 1.0 0.53808693 0.49892981 0.47598844999999995 1.0000\n N N18 1.0 0.41516691 0.70424885 0.67529575 1.0000\n N N19 1.0 0.46191306999999987 0.4989298099999999 0.97598845 1.0000\n N N20 1.0 0.13141775 0.5686612900000001 0.52244402 1.0000\n Tc Tc1 1.0 0.6774698847799999 0.55126548674 0.29918956841999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "829ad487-5395-4ac2-8fca-dd254e8e745a", "mp_id": "mp-1238897", "action_prompt": "Insert a Cs atom in the line between atoms at indices 11 and 21, and the inserted atom must be 3.52 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16Cs\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16 Cs1\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n Cs Cs1 1.0 0.279346087 0.5835279090000002 0.7738425790000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44fbb1e4-37b4-44e5-be3a-239a476880bf", "mp_id": "mp-541694", "action_prompt": "Insert a Se atom in the line between atoms at indices 13 and 5, and the inserted atom must be 7.44 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Na12Si4P12\n_chemical_formula_sum \"K8 Na12 Si4 P12\"\n_cell_length_a 4.800822\n_cell_length_b 13.222475\n_cell_length_c 14.663715\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.94057 0.298261 1.0000\n K K2 1.0 0.75 0.05942999999999998 0.701739 1.0000\n K K3 1.0 0.75 0.4405699999999999 0.201739 1.0000\n K K4 1.0 0.25 0.55943 0.7982609999999997 1.0000\n K K5 1.0 0.25 0.136202 0.511989 1.0000\n K K6 1.0 0.75 0.8637979999999997 0.4880109999999998 1.0000\n K K7 1.0 0.75 0.636202 0.988011 1.0000\n K K8 1.0 0.25 0.3637979999999999 0.011988999999999994 1.0000\n Na Na1 1.0 0.25 0.42885499999999993 0.559097 1.0000\n Na Na2 1.0 0.75 0.571145 0.4409029999999998 1.0000\n Na Na3 1.0 0.75 0.9288549999999998 0.9409029999999999 1.0000\n Na Na4 1.0 0.25 0.071145 0.059096999999999976 1.0000\n Na Na5 1.0 0.25 0.817118 0.084022 1.0000\n Na Na6 1.0 0.75 0.182882 0.9159779999999998 1.0000\n Na Na7 1.0 0.75 0.317118 0.415978 1.0000\n Na Na8 1.0 0.25 0.6828819999999999 0.584022 1.0000\n Na Na9 1.0 0.25 0.233814 0.2575259999999999 1.0000\n Na Na10 1.0 0.75 0.766186 0.742474 1.0000\n Na Na11 1.0 0.75 0.733814 0.2424739999999999 1.0000\n Na Na12 1.0 0.25 0.266186 0.7575259999999997 1.0000\n Si Si1 1.0 0.25 0.58436 0.2967799999999998 1.0000\n Si Si2 1.0 0.75 0.41564 0.7032199999999996 1.0000\n Si Si3 1.0 0.75 0.08435999999999999 0.20322 1.0000\n Si Si4 1.0 0.25 0.91564 0.7967799999999997 1.0000\n P P1 1.0 0.25 0.604066 0.14806299999999992 1.0000\n P P2 1.0 0.75 0.395934 0.8519369999999999 1.0000\n P P3 1.0 0.75 0.104066 0.35193699999999983 1.0000\n P P4 1.0 0.25 0.895934 0.648063 1.0000\n P P5 1.0 0.25 0.4327659999999999 0.3594189999999998 1.0000\n P P6 1.0 0.75 0.567234 0.6405809999999997 1.0000\n P P7 1.0 0.75 0.932766 0.14058099999999998 1.0000\n P P8 1.0 0.25 0.067234 0.859419 1.0000\n P P9 1.0 0.25 0.71617 0.386508 1.0000\n P P10 1.0 0.75 0.28383 0.613492 1.0000\n P P11 1.0 0.75 0.21617 0.113492 1.0000\n P P12 1.0 0.25 0.7838299999999999 0.8865079999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Na12Si4P12Se\n_chemical_formula_sum \"K8 Na12 Si4 P12 Se1\"\n_cell_length_a 4.800822\n_cell_length_b 13.222475\n_cell_length_c 14.663715\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.94057 0.298261 1.0000\n K K2 1.0 0.75 0.05942999999999998 0.701739 1.0000\n K K3 1.0 0.75 0.4405699999999999 0.201739 1.0000\n K K4 1.0 0.25 0.55943 0.7982609999999997 1.0000\n K K5 1.0 0.25 0.136202 0.511989 1.0000\n K K6 1.0 0.75 0.8637979999999997 0.4880109999999998 1.0000\n K K7 1.0 0.75 0.636202 0.988011 1.0000\n K K8 1.0 0.25 0.3637979999999999 0.011988999999999994 1.0000\n Na Na1 1.0 0.25 0.42885499999999993 0.559097 1.0000\n Na Na2 1.0 0.75 0.571145 0.4409029999999998 1.0000\n Na Na3 1.0 0.75 0.9288549999999998 0.9409029999999999 1.0000\n Na Na4 1.0 0.25 0.071145 0.059096999999999976 1.0000\n Na Na5 1.0 0.25 0.817118 0.084022 1.0000\n Na Na6 1.0 0.75 0.182882 0.9159779999999998 1.0000\n Na Na7 1.0 0.75 0.317118 0.415978 1.0000\n Na Na8 1.0 0.25 0.6828819999999999 0.584022 1.0000\n Na Na9 1.0 0.25 0.233814 0.2575259999999999 1.0000\n Na Na10 1.0 0.75 0.766186 0.742474 1.0000\n Na Na11 1.0 0.75 0.733814 0.2424739999999999 1.0000\n Na Na12 1.0 0.25 0.266186 0.7575259999999997 1.0000\n Si Si1 1.0 0.25 0.58436 0.2967799999999998 1.0000\n Si Si2 1.0 0.75 0.41564 0.7032199999999996 1.0000\n Si Si3 1.0 0.75 0.08435999999999999 0.20322 1.0000\n Si Si4 1.0 0.25 0.91564 0.7967799999999997 1.0000\n P P1 1.0 0.25 0.604066 0.14806299999999992 1.0000\n P P2 1.0 0.75 0.395934 0.8519369999999999 1.0000\n P P3 1.0 0.75 0.104066 0.35193699999999983 1.0000\n P P4 1.0 0.25 0.895934 0.648063 1.0000\n P P5 1.0 0.25 0.4327659999999999 0.3594189999999998 1.0000\n P P6 1.0 0.75 0.567234 0.6405809999999997 1.0000\n P P7 1.0 0.75 0.932766 0.14058099999999998 1.0000\n P P8 1.0 0.25 0.067234 0.859419 1.0000\n P P9 1.0 0.25 0.71617 0.386508 1.0000\n P P10 1.0 0.75 0.28383 0.613492 1.0000\n P P11 1.0 0.75 0.21617 0.113492 1.0000\n P P12 1.0 0.25 0.7838299999999999 0.8865079999999997 1.0000\n Se Se1 1.0 0.75 0.6445430479999998 0.6258163739999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a92ac31-862c-4f4e-8836-e4eb4aab554b", "mp_id": "mp-2229552", "action_prompt": "Insert a Na atom in the line between atoms at indices 16 and 5, and the inserted atom must be 4.46 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi4Zn2O10\n_chemical_formula_sum \"Mg1 Ti4 Zn2 O10\"\n_cell_length_a 3.941108\n_cell_length_b 5.45161165\n_cell_length_c 11.020717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.19230556\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.581547 0.162594 0.7500000000000001 1.0000\n Ti Ti1 1.0 0.23267699999999997 0.46507699999999996 0.591926 1.0000\n Ti Ti2 1.0 0.7768219999999999 0.5535899999999999 0.40656700000000007 1.0000\n Ti Ti3 1.0 0.7768219999999999 0.5535899999999999 0.09343300000000002 1.0000\n Ti Ti4 1.0 0.23267699999999997 0.46507699999999996 0.9080740000000002 1.0000\n Zn Zn1 1.0 0.899082 0.7977 0.7500000000000001 1.0000\n Zn Zn2 1.0 0.080607 0.161661 0.25 1.0000\n O O1 1.0 0.674582 0.349288 0.25 1.0000\n O O2 1.0 0.366563 0.732684 0.7500000000000001 1.0000\n O O3 1.0 0.234819 0.469634 0.08332100000000002 1.0000\n O O4 1.0 0.75238 0.5044639999999999 0.8967550000000001 1.0000\n O O5 1.0 0.75238 0.5044639999999999 0.603245 1.0000\n O O6 1.0 0.234819 0.469634 0.41667800000000005 1.0000\n O O7 1.0 0.06403 0.12802 0.637903 1.0000\n O O8 1.0 0.9416569999999999 0.8835029999999999 0.3788680000000001 1.0000\n O O9 1.0 0.06403 0.12802 0.8620970000000002 1.0000\n O O10 1.0 0.9416569999999999 0.8835029999999999 0.121133 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi4Zn2O10Na\n_chemical_formula_sum \"Mg1 Ti4 Zn2 O10 Na1\"\n_cell_length_a 3.941108\n_cell_length_b 5.45161165\n_cell_length_c 11.020717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.19230556\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.581547 0.162594 0.7500000000000001 1.0000\n Ti Ti1 1.0 0.23267699999999997 0.46507699999999996 0.591926 1.0000\n Ti Ti2 1.0 0.7768219999999999 0.5535899999999999 0.40656700000000007 1.0000\n Ti Ti3 1.0 0.7768219999999999 0.5535899999999999 0.09343300000000002 1.0000\n Ti Ti4 1.0 0.23267699999999997 0.46507699999999996 0.9080740000000002 1.0000\n Zn Zn1 1.0 0.899082 0.7977 0.7500000000000001 1.0000\n Zn Zn2 1.0 0.080607 0.161661 0.25 1.0000\n O O1 1.0 0.674582 0.349288 0.25 1.0000\n O O2 1.0 0.366563 0.732684 0.7500000000000001 1.0000\n O O3 1.0 0.234819 0.469634 0.08332100000000002 1.0000\n O O4 1.0 0.75238 0.5044639999999999 0.8967550000000001 1.0000\n O O5 1.0 0.75238 0.5044639999999999 0.603245 1.0000\n O O6 1.0 0.234819 0.469634 0.41667800000000005 1.0000\n O O7 1.0 0.06403 0.12802 0.637903 1.0000\n O O8 1.0 0.9416569999999999 0.8835029999999999 0.3788680000000001 1.0000\n O O9 1.0 0.06403 0.12802 0.8620970000000002 1.0000\n O O10 1.0 0.9416569999999999 0.8835029999999999 0.121133 1.0000\n Na Na1 1.0 0.9143238499999999 0.8284174739999999 0.524865614 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dacd3bc1-05e9-482b-9a6b-3dc932c1351e", "mp_id": "mp-755668", "action_prompt": "Insert a Mo atom in the line between atoms at indices 11 and 3, and the inserted atom must be 1.06 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Mn4O16\n_chemical_formula_sum \"Li8 Ti4 Mn4 O16\"\n_cell_length_a 5.99744383\n_cell_length_b 6.03957809\n_cell_length_c 8.730582660000001\n_cell_angle_alpha 90.00022835\n_cell_angle_beta 89.99975295\n_cell_angle_gamma 90.09988504\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24998999999999993 0.24999100000000007 0.250008 1.0000\n Li Li2 1.0 0.749991 0.7499920000000002 0.7500090000000003 1.0000\n Li Li3 1.0 0.749991 0.24999000000000005 0.7500090000000003 1.0000\n Li Li4 1.0 0.24998999999999993 0.7499910000000002 0.250008 1.0000\n Li Li5 1.0 0.9999909999999999 0.499991 9.000000000000002e-06 1.0000\n Li Li6 1.0 0.49999099999999996 0.9999910000000002 0.500009 1.0000\n Li Li7 1.0 0.4999899999999999 0.49999 9.000000000000002e-06 1.0000\n Li Li8 1.0 0.9999899999999999 0.9999910000000002 0.500009 1.0000\n Ti Ti1 1.0 0.49998699999999996 0.9999940000000002 7e-06 1.0000\n Ti Ti2 1.0 0.9999879999999998 0.49999400000000005 0.500007 1.0000\n Ti Ti3 1.0 0.9999939999999999 0.9999940000000002 3e-06 1.0000\n Ti Ti4 1.0 0.49999299999999997 0.4999930000000001 0.500003 1.0000\n Mn Mn1 1.0 0.250267 0.7500650000000002 0.749796 1.0000\n Mn Mn2 1.0 0.749784 0.750079 0.24977000000000002 1.0000\n Mn Mn3 1.0 0.750079 0.249836 0.250293 1.0000\n Mn Mn4 1.0 0.25014 0.250269 0.749902 1.0000\n O O1 1.0 0.499657 0.499744 0.275483 1.0000\n O O2 1.0 0.9996599999999998 0.999756 0.7754820000000002 1.0000\n O O3 1.0 0.00032300000000000015 0.500226 0.275482 1.0000\n O O4 1.0 0.500323 0.000238 0.77548 1.0000\n O O5 1.0 0.999657 0.499746 0.724537 1.0000\n O O6 1.0 0.4996559999999999 0.999756 0.224539 1.0000\n O O7 1.0 0.500326 0.500228 0.724538 1.0000\n O O8 1.0 0.000324 0.000237 0.224539 1.0000\n O O9 1.0 0.250469 0.227465 0.003059 1.0000\n O O10 1.0 0.750467 0.727462 0.503062 1.0000\n O O11 1.0 0.24951299999999996 0.772519 0.0030620000000000005 1.0000\n O O12 1.0 0.749512 0.27251400000000003 0.503059 1.0000\n O O13 1.0 0.750467 0.227464 0.996959 1.0000\n O O14 1.0 0.250468 0.7274640000000001 0.496956 1.0000\n O O15 1.0 0.749511 0.7725160000000002 0.9969560000000001 1.0000\n O O16 1.0 0.24951199999999996 0.272515 0.496958 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Mn4O16Mo\n_chemical_formula_sum \"Li8 Ti4 Mn4 O16 Mo1\"\n_cell_length_a 5.99744383\n_cell_length_b 6.03957809\n_cell_length_c 8.730582660000001\n_cell_angle_alpha 90.00022835\n_cell_angle_beta 89.99975295\n_cell_angle_gamma 90.09988504\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24998999999999993 0.24999100000000007 0.250008 1.0000\n Li Li2 1.0 0.749991 0.7499920000000002 0.7500090000000003 1.0000\n Li Li3 1.0 0.749991 0.24999000000000005 0.7500090000000003 1.0000\n Li Li4 1.0 0.24998999999999993 0.7499910000000002 0.250008 1.0000\n Li Li5 1.0 0.9999909999999999 0.499991 9.000000000000002e-06 1.0000\n Li Li6 1.0 0.49999099999999996 0.9999910000000002 0.500009 1.0000\n Li Li7 1.0 0.4999899999999999 0.49999 9.000000000000002e-06 1.0000\n Li Li8 1.0 0.9999899999999999 0.9999910000000002 0.500009 1.0000\n Ti Ti1 1.0 0.49998699999999996 0.9999940000000002 7e-06 1.0000\n Ti Ti2 1.0 0.9999879999999998 0.49999400000000005 0.500007 1.0000\n Ti Ti3 1.0 0.9999939999999999 0.9999940000000002 3e-06 1.0000\n Ti Ti4 1.0 0.49999299999999997 0.4999930000000001 0.500003 1.0000\n Mn Mn1 1.0 0.250267 0.7500650000000002 0.749796 1.0000\n Mn Mn2 1.0 0.749784 0.750079 0.24977000000000002 1.0000\n Mn Mn3 1.0 0.750079 0.249836 0.250293 1.0000\n Mn Mn4 1.0 0.25014 0.250269 0.749902 1.0000\n O O1 1.0 0.499657 0.499744 0.275483 1.0000\n O O2 1.0 0.9996599999999998 0.999756 0.7754820000000002 1.0000\n O O3 1.0 0.00032300000000000015 0.500226 0.275482 1.0000\n O O4 1.0 0.500323 0.000238 0.77548 1.0000\n O O5 1.0 0.999657 0.499746 0.724537 1.0000\n O O6 1.0 0.4996559999999999 0.999756 0.224539 1.0000\n O O7 1.0 0.500326 0.500228 0.724538 1.0000\n O O8 1.0 0.000324 0.000237 0.224539 1.0000\n O O9 1.0 0.250469 0.227465 0.003059 1.0000\n O O10 1.0 0.750467 0.727462 0.503062 1.0000\n O O11 1.0 0.24951299999999996 0.772519 0.0030620000000000005 1.0000\n O O12 1.0 0.749512 0.27251400000000003 0.503059 1.0000\n O O13 1.0 0.750467 0.227464 0.996959 1.0000\n O O14 1.0 0.250468 0.7274640000000001 0.496956 1.0000\n O O15 1.0 0.749511 0.7725160000000002 0.9969560000000001 1.0000\n O O16 1.0 0.24951199999999996 0.272515 0.496958 1.0000\n Mo Mo1 1.0 0.41324195900000005 0.5867423060000002 0.41325473500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff3eca9a-99bc-43e6-b2ef-c3cc1107c7e4", "mp_id": "mp-1233972", "action_prompt": "Insert a Tc atom in the line between atoms at indices 0 and 16, and the inserted atom must be 2.84 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgFe4P6O16F12\n_chemical_formula_sum \"K2 Mg1 Fe4 P6 O16 F12\"\n_cell_length_a 7.43008289\n_cell_length_b 7.97766556\n_cell_length_c 10.67987818\n_cell_angle_alpha 100.48071168\n_cell_angle_beta 109.86194711999998\n_cell_angle_gamma 91.90244224000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7580104700000003 0.07831122 0.77381207 1.0000\n K K2 1.0 0.19822312000000003 0.0034311400000000005 0.20710284 1.0000\n Mg Mg1 1.0 0.41662122000000024 0.59191423 0.20669014 1.0000\n Fe Fe1 1.0 0.6612855500000003 0.29822376 0.33410573 1.0000\n Fe Fe2 1.0 0.32904424000000015 0.68245371 0.66602389 1.0000\n Fe Fe3 1.0 0.5176537200000002 0.48219949 0.9737330399999999 1.0000\n Fe Fe4 1.0 0.002965219999999999 0.0028900200000000105 0.50509272 1.0000\n P P1 1.0 0.6240581100000003 0.73176259 0.48767252 1.0000\n P P2 1.0 0.34066257000000016 0.29249649 0.50086924 1.0000\n P P3 1.0 0.30333156 0.07419888000000004 0.8144331999999999 1.0000\n P P4 1.0 0.69889066 0.9045581100000003 0.19224867 1.0000\n P P5 1.0 0.07432863000000009 0.6029059700000003 0.8637710000000001 1.0000\n P P6 1.0 0.94915532 0.40244768000000014 0.15522718 1.0000\n O O1 1.0 0.6473843500000004 0.57491494 0.39199678 1.0000\n O O2 1.0 0.25552033 0.44901487 0.55329044 1.0000\n O O3 1.0 0.7749881 0.8818448000000001 0.53171736 1.0000\n O O4 1.0 0.22271352 0.12239084 0.48134574 1.0000\n O O5 1.0 0.57971794 0.044750089999999985 0.22434183999999996 1.0000\n O O6 1.0 0.41046349000000015 0.9250482600000003 0.77549983 1.0000\n O O7 1.0 0.4341437600000001 0.23986684999999996 0.8657878199999999 1.0000\n O O8 1.0 0.5809981600000004 0.72813555 0.13873633 1.0000\n O O9 1.0 0.8960284900000003 0.9050035500000003 0.30155179 1.0000\n O O10 1.0 0.10488389000000001 0.08195935 0.70948178 1.0000\n O O11 1.0 0.90280193 0.33870845 0.26314307 1.0000\n O O12 1.0 0.11908899 0.6523210600000003 0.74913351 1.0000\n O O13 1.0 0.81693759 0.47743605 0.04591531 1.0000\n O O14 1.0 0.22971586000000016 0.5715444300000003 0.98868426 1.0000\n O O15 1.0 0.39649466 0.29724657 0.37722185 1.0000\n O O16 1.0 0.55124511 0.70792622 0.59905913 1.0000\n F F1 1.0 0.84976209 0.19844327000000003 0.48774022000000006 1.0000\n F F2 1.0 0.14378756000000006 0.7891545 0.52627233 1.0000\n F F3 1.0 0.4895730200000002 0.3776914 0.14312156 1.0000\n F F4 1.0 0.50539359 0.60622252 0.8223753399999999 1.0000\n F F5 1.0 0.7556985500000003 0.94006635 0.06669922 1.0000\n F F6 1.0 0.24938197999999995 0.03475480999999997 0.9406033899999999 1.0000\n F F7 1.0 0.92030142 0.4437316900000002 0.80557782 1.0000\n F F8 1.0 0.14163292000000008 0.53775143 0.22597515000000004 1.0000\n F F9 1.0 0.5386412100000003 0.2832324800000002 0.62089477 1.0000\n F F10 1.0 0.4311146100000002 0.7927282600000003 0.36952305 1.0000\n F F11 1.0 0.04484433 0.25854449 0.08207343 1.0000\n F F12 1.0 0.9539411200000002 0.7417736 0.91270463 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgFe4P6O16F12Tc\n_chemical_formula_sum \"K2 Mg1 Fe4 P6 O16 F12 Tc1\"\n_cell_length_a 7.43008289\n_cell_length_b 7.97766556\n_cell_length_c 10.67987818\n_cell_angle_alpha 100.48071168\n_cell_angle_beta 109.86194711999998\n_cell_angle_gamma 91.90244224000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7580104700000003 0.07831122 0.77381207 1.0000\n K K2 1.0 0.19822312000000003 0.0034311400000000005 0.20710284 1.0000\n Mg Mg1 1.0 0.41662122000000024 0.59191423 0.20669014 1.0000\n Fe Fe1 1.0 0.6612855500000003 0.29822376 0.33410573 1.0000\n Fe Fe2 1.0 0.32904424000000015 0.68245371 0.66602389 1.0000\n Fe Fe3 1.0 0.5176537200000002 0.48219949 0.9737330399999999 1.0000\n Fe Fe4 1.0 0.002965219999999999 0.0028900200000000105 0.50509272 1.0000\n P P1 1.0 0.6240581100000003 0.73176259 0.48767252 1.0000\n P P2 1.0 0.34066257000000016 0.29249649 0.50086924 1.0000\n P P3 1.0 0.30333156 0.07419888000000004 0.8144331999999999 1.0000\n P P4 1.0 0.69889066 0.9045581100000003 0.19224867 1.0000\n P P5 1.0 0.07432863000000009 0.6029059700000003 0.8637710000000001 1.0000\n P P6 1.0 0.94915532 0.40244768000000014 0.15522718 1.0000\n O O1 1.0 0.6473843500000004 0.57491494 0.39199678 1.0000\n O O2 1.0 0.25552033 0.44901487 0.55329044 1.0000\n O O3 1.0 0.7749881 0.8818448000000001 0.53171736 1.0000\n O O4 1.0 0.22271352 0.12239084 0.48134574 1.0000\n O O5 1.0 0.57971794 0.044750089999999985 0.22434183999999996 1.0000\n O O6 1.0 0.41046349000000015 0.9250482600000003 0.77549983 1.0000\n O O7 1.0 0.4341437600000001 0.23986684999999996 0.8657878199999999 1.0000\n O O8 1.0 0.5809981600000004 0.72813555 0.13873633 1.0000\n O O9 1.0 0.8960284900000003 0.9050035500000003 0.30155179 1.0000\n O O10 1.0 0.10488389000000001 0.08195935 0.70948178 1.0000\n O O11 1.0 0.90280193 0.33870845 0.26314307 1.0000\n O O12 1.0 0.11908899 0.6523210600000003 0.74913351 1.0000\n O O13 1.0 0.81693759 0.47743605 0.04591531 1.0000\n O O14 1.0 0.22971586000000016 0.5715444300000003 0.98868426 1.0000\n O O15 1.0 0.39649466 0.29724657 0.37722185 1.0000\n O O16 1.0 0.55124511 0.70792622 0.59905913 1.0000\n F F1 1.0 0.84976209 0.19844327000000003 0.48774022000000006 1.0000\n F F2 1.0 0.14378756000000006 0.7891545 0.52627233 1.0000\n F F3 1.0 0.4895730200000002 0.3776914 0.14312156 1.0000\n F F4 1.0 0.50539359 0.60622252 0.8223753399999999 1.0000\n F F5 1.0 0.7556985500000003 0.94006635 0.06669922 1.0000\n F F6 1.0 0.24938197999999995 0.03475480999999997 0.9406033899999999 1.0000\n F F7 1.0 0.92030142 0.4437316900000002 0.80557782 1.0000\n F F8 1.0 0.14163292000000008 0.53775143 0.22597515000000004 1.0000\n F F9 1.0 0.5386412100000003 0.2832324800000002 0.62089477 1.0000\n F F10 1.0 0.4311146100000002 0.7927282600000003 0.36952305 1.0000\n F F11 1.0 0.04484433 0.25854449 0.08207343 1.0000\n F F12 1.0 0.9539411200000002 0.7417736 0.91270463 1.0000\n Tc Tc1 1.0 0.39722032570000004 0.10802088388000003 0.57668976358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c3dafae-a1d7-4719-b847-0e093b1696f6", "mp_id": "mp-1213157", "action_prompt": "Insert a Bh atom in the line between atoms at indices 7 and 8, and the inserted atom must be 0.79 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsScW2O8\n_chemical_formula_sum \"Cs1 Sc1 W2 O8\"\n_cell_length_a 5.9272544\n_cell_length_b 5.9272544\n_cell_length_c 8.105797\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W1 1.0 0.333333 0.666667 0.273654 1.0000\n W W2 1.0 0.666667 0.333333 0.726346 1.0000\n O O1 1.0 0.164213 0.835787 0.343431 1.0000\n O O2 1.0 0.835787 0.164213 0.656569 1.0000\n O O3 1.0 0.164213 0.328426 0.343431 1.0000\n O O4 1.0 0.835787 0.671574 0.656569 1.0000\n O O5 1.0 0.671574 0.835787 0.343431 1.0000\n O O6 1.0 0.328426 0.164213 0.656569 1.0000\n O O7 1.0 0.333333 0.666667 0.054106 1.0000\n O O8 1.0 0.666667 0.333333 0.945894 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsScW2O8Bh\n_chemical_formula_sum \"Cs1 Sc1 W2 O8 Bh1\"\n_cell_length_a 5.9272544\n_cell_length_b 5.9272544\n_cell_length_c 8.105797\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000445999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc1 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W1 1.0 0.333333 0.666667 0.273654 1.0000\n W W2 1.0 0.666667 0.333333 0.726346 1.0000\n O O1 1.0 0.164213 0.835787 0.343431 1.0000\n O O2 1.0 0.835787 0.164213 0.656569 1.0000\n O O3 1.0 0.164213 0.328426 0.343431 1.0000\n O O4 1.0 0.835787 0.671574 0.656569 1.0000\n O O5 1.0 0.671574 0.835787 0.343431 1.0000\n O O6 1.0 0.328426 0.164213 0.656569 1.0000\n O O7 1.0 0.333333 0.666667 0.054106 1.0000\n O O8 1.0 0.666667 0.333333 0.945894 1.0000\n Bh Bh1 1.0 0.7934200459999999 0.713940954 0.5757793959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0b471b2-8cdf-49d5-b30e-a108a7504012", "mp_id": "mp-771567", "action_prompt": "Insert a Th atom in the line between atoms at indices 28 and 21, and the inserted atom must be 3.84 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiTi3MnCrP6O24\n_chemical_formula_sum \"Li1 Ti3 Mn1 Cr1 P6 O24\"\n_cell_length_a 8.62920587\n_cell_length_b 8.62920587\n_cell_length_c 8.62920614\n_cell_angle_alpha 59.92284299999999\n_cell_angle_beta 59.92284299999999\n_cell_angle_gamma 59.92284076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9997600000000004 0.9997599999999994 0.99976 1.0000\n Ti Ti1 1.0 0.14072000000000004 0.14072 0.14072 1.0000\n Ti Ti2 1.0 0.35512800000000017 0.3551279999999999 0.3551279999999999 1.0000\n Ti Ti3 1.0 0.8581449999999999 0.8581450000000002 0.858145 1.0000\n Mn Mn1 1.0 0.5006429999999998 0.500643 0.500643 1.0000\n Cr Cr1 1.0 0.6430629999999999 0.6430630000000002 0.6430629999999998 1.0000\n P P1 1.0 0.7501630000000001 0.03956100000000001 0.46000599999999986 1.0000\n P P2 1.0 0.957285 0.541533 0.24922699999999998 1.0000\n P P3 1.0 0.541533 0.249227 0.9572849999999999 1.0000\n P P4 1.0 0.460006 0.750163 0.039561 1.0000\n P P5 1.0 0.039561 0.460006 0.750163 1.0000\n P P6 1.0 0.24922699999999998 0.9572849999999999 0.541533 1.0000\n O O1 1.0 0.9156369999999998 0.06176799999999999 0.268471 1.0000\n O O2 1.0 0.8062460000000004 0.9998699999999994 0.624531 1.0000\n O O3 1.0 0.732183 0.084465 0.943436 1.0000\n O O4 1.0 0.8827670000000001 0.493557 0.693161 1.0000\n O O5 1.0 0.584743 0.235429 0.44354 1.0000\n O O6 1.0 0.7653910000000003 0.5549019999999998 0.414624 1.0000\n O O7 1.0 0.9434359999999999 0.732183 0.084465 1.0000\n O O8 1.0 0.192834 0.0017570000000000205 0.37687899999999996 1.0000\n O O9 1.0 0.49869 0.308006 0.121879 1.0000\n O O10 1.0 0.376879 0.19283399999999992 0.001757 1.0000\n O O11 1.0 0.308006 0.121879 0.49868999999999997 1.0000\n O O12 1.0 0.5549020000000003 0.41462400000000016 0.7653899999999997 1.0000\n O O13 1.0 0.44354 0.5847430000000001 0.23542899999999992 1.0000\n O O14 1.0 0.6931610000000002 0.8827669999999996 0.49355699999999986 1.0000\n O O15 1.0 0.624531 0.806246 0.99987 1.0000\n O O16 1.0 0.49355700000000063 0.693161 0.882767 1.0000\n O O17 1.0 0.061768000000000205 0.2684709999999997 0.915637 1.0000\n O O18 1.0 0.23542900000000033 0.44354 0.584743 1.0000\n O O19 1.0 0.41462400000000027 0.7653899999999997 0.554902 1.0000\n O O20 1.0 0.12187900000000017 0.4986899999999999 0.3080059999999999 1.0000\n O O21 1.0 0.0017570000000000203 0.376879 0.19283399999999995 1.0000\n O O22 1.0 0.99987 0.6245309999999998 0.8062459999999998 1.0000\n O O23 1.0 0.268471 0.915637 0.06176799999999999 1.0000\n O O24 1.0 0.084465 0.943436 0.732183 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiTi3MnCrP6O24Th\n_chemical_formula_sum \"Li1 Ti3 Mn1 Cr1 P6 O24 Th1\"\n_cell_length_a 8.62920587\n_cell_length_b 8.62920587\n_cell_length_c 8.62920614\n_cell_angle_alpha 59.92284299999999\n_cell_angle_beta 59.92284299999999\n_cell_angle_gamma 59.92284076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9997600000000004 0.9997599999999994 0.99976 1.0000\n Ti Ti1 1.0 0.14072000000000004 0.14072 0.14072 1.0000\n Ti Ti2 1.0 0.35512800000000017 0.3551279999999999 0.3551279999999999 1.0000\n Ti Ti3 1.0 0.8581449999999999 0.8581450000000002 0.858145 1.0000\n Mn Mn1 1.0 0.5006429999999998 0.500643 0.500643 1.0000\n Cr Cr1 1.0 0.6430629999999999 0.6430630000000002 0.6430629999999998 1.0000\n P P1 1.0 0.7501630000000001 0.03956100000000001 0.46000599999999986 1.0000\n P P2 1.0 0.957285 0.541533 0.24922699999999998 1.0000\n P P3 1.0 0.541533 0.249227 0.9572849999999999 1.0000\n P P4 1.0 0.460006 0.750163 0.039561 1.0000\n P P5 1.0 0.039561 0.460006 0.750163 1.0000\n P P6 1.0 0.24922699999999998 0.9572849999999999 0.541533 1.0000\n O O1 1.0 0.9156369999999998 0.06176799999999999 0.268471 1.0000\n O O2 1.0 0.8062460000000004 0.9998699999999994 0.624531 1.0000\n O O3 1.0 0.732183 0.084465 0.943436 1.0000\n O O4 1.0 0.8827670000000001 0.493557 0.693161 1.0000\n O O5 1.0 0.584743 0.235429 0.44354 1.0000\n O O6 1.0 0.7653910000000003 0.5549019999999998 0.414624 1.0000\n O O7 1.0 0.9434359999999999 0.732183 0.084465 1.0000\n O O8 1.0 0.192834 0.0017570000000000205 0.37687899999999996 1.0000\n O O9 1.0 0.49869 0.308006 0.121879 1.0000\n O O10 1.0 0.376879 0.19283399999999992 0.001757 1.0000\n O O11 1.0 0.308006 0.121879 0.49868999999999997 1.0000\n O O12 1.0 0.5549020000000003 0.41462400000000016 0.7653899999999997 1.0000\n O O13 1.0 0.44354 0.5847430000000001 0.23542899999999992 1.0000\n O O14 1.0 0.6931610000000002 0.8827669999999996 0.49355699999999986 1.0000\n O O15 1.0 0.624531 0.806246 0.99987 1.0000\n O O16 1.0 0.49355700000000063 0.693161 0.882767 1.0000\n O O17 1.0 0.061768000000000205 0.2684709999999997 0.915637 1.0000\n O O18 1.0 0.23542900000000033 0.44354 0.584743 1.0000\n O O19 1.0 0.41462400000000027 0.7653899999999997 0.554902 1.0000\n O O20 1.0 0.12187900000000017 0.4986899999999999 0.3080059999999999 1.0000\n O O21 1.0 0.0017570000000000203 0.376879 0.19283399999999995 1.0000\n O O22 1.0 0.99987 0.6245309999999998 0.8062459999999998 1.0000\n O O23 1.0 0.268471 0.915637 0.06176799999999999 1.0000\n O O24 1.0 0.084465 0.943436 0.732183 1.0000\n Th Th1 1.0 0.22972216300000017 0.22815647899999986 0.42853895999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db30cfc5-957e-4c29-a2ab-166292058ccb", "mp_id": "mp-1017129", "action_prompt": "Insert a Nh atom in the line between atoms at indices 12 and 4, and the inserted atom must be 2.02 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Bi2Sb2\n_chemical_formula_sum \"Mg12 Bi2 Sb2\"\n_cell_length_a 5.312534\n_cell_length_b 6.518096\n_cell_length_c 11.369786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.250435 0.41620099999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.749565 0.41620099999999993 1.0000\n Mg Mg3 1.0 0.0 0.754558 0.080304 1.0000\n Mg Mg4 1.0 0.0 0.245442 0.080304 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334531 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.337398 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.750435 0.9162010000000002 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.249565 0.9162010000000002 1.0000\n Mg Mg9 1.0 0.0 0.254558 0.580304 1.0000\n Mg Mg10 1.0 0.0 0.7454420000000002 0.580304 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8345309999999999 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8373979999999999 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.49999999999999994 0.167373 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.667373 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.167683 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.49999999999999994 0.667683 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Bi2Sb2Nh\n_chemical_formula_sum \"Mg12 Bi2 Sb2 Nh1\"\n_cell_length_a 5.312534\n_cell_length_b 6.518096\n_cell_length_c 11.369786\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.250435 0.41620099999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.749565 0.41620099999999993 1.0000\n Mg Mg3 1.0 0.0 0.754558 0.080304 1.0000\n Mg Mg4 1.0 0.0 0.245442 0.080304 1.0000\n Mg Mg5 1.0 0.0 0.0 0.334531 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.337398 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.750435 0.9162010000000002 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.249565 0.9162010000000002 1.0000\n Mg Mg9 1.0 0.0 0.254558 0.580304 1.0000\n Mg Mg10 1.0 0.0 0.7454420000000002 0.580304 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.8345309999999999 1.0000\n Mg Mg12 1.0 0.0 0.0 0.8373979999999999 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.49999999999999994 0.167373 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.667373 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.167683 1.0000\n Sb Sb2 1.0 0.4999999999999999 0.49999999999999994 0.667683 1.0000\n Nh Nh1 1.0 0.2814999999999999 0.2815 0.24042104600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95b17af9-70f5-4d1c-9d2c-03e63d308026", "mp_id": "mp-551214", "action_prompt": "Insert a Lu atom in the line between atoms at indices 5 and 0, and the inserted atom must be 1.35 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Cr2S4O2\n_chemical_formula_sum \"Ce2 Cr2 S4 O2\"\n_cell_length_a 5.95918329\n_cell_length_b 5.95918329\n_cell_length_c 8.0268865\n_cell_angle_alpha 89.79610506000002\n_cell_angle_beta 89.79610506000002\n_cell_angle_gamma 36.96267960999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7346819999999998 0.734682 0.2933870000000002 1.0000\n Ce Ce2 1.0 0.265318 0.265318 0.706613 1.0000\n Cr Cr1 1.0 2.911008760022226e-19 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.45120400000000005 0.451204 0.297711 1.0000\n S S2 1.0 0.8587589999999995 0.858759 0.965223 1.0000\n S S3 1.0 0.141241 0.141241 0.034777 1.0000\n S S4 1.0 0.548796 0.548796 0.702289 1.0000\n O O1 1.0 0.17361199999999993 0.173612 0.4331800000000002 1.0000\n O O2 1.0 0.826388 0.826388 0.56682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Cr2S4O2Lu\n_chemical_formula_sum \"Ce2 Cr2 S4 O2 Lu1\"\n_cell_length_a 5.95918329\n_cell_length_b 5.95918329\n_cell_length_c 8.0268865\n_cell_angle_alpha 89.79610506000002\n_cell_angle_beta 89.79610506000002\n_cell_angle_gamma 36.96267960999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.7346819999999998 0.734682 0.2933870000000002 1.0000\n Ce Ce2 1.0 0.265318 0.265318 0.706613 1.0000\n Cr Cr1 1.0 2.911008760022226e-19 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.45120400000000005 0.451204 0.297711 1.0000\n S S2 1.0 0.8587589999999995 0.858759 0.965223 1.0000\n S S3 1.0 0.141241 0.141241 0.034777 1.0000\n S S4 1.0 0.548796 0.548796 0.702289 1.0000\n O O1 1.0 0.17361199999999993 0.173612 0.4331800000000002 1.0000\n O O2 1.0 0.826388 0.826388 0.56682 1.0000\n Lu Lu1 1.0 0.8287323659999998 0.828732366 0.802638688 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "417072f3-e8ef-4e0e-91ae-9ccd1fd7f0a2", "mp_id": "mp-765641", "action_prompt": "Insert a Po atom in the line between atoms at indices 50 and 51, and the inserted atom must be 1.80 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8P8O32\n_chemical_formula_sum \"Li8 Fe8 P8 O32\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8P8O32Po\n_chemical_formula_sum \"Li8 Fe8 P8 O32 Po1\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n Po Po1 1.0 0.6857662720000001 0.74547732 0.36961428 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abf17c25-bc1d-48ec-8915-19486eeadb22", "mp_id": "mp-1045890", "action_prompt": "Insert a V atom in the line between atoms at indices 9 and 1, and the inserted atom must be 2.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Co9O13\n_chemical_formula_sum \"Zn2 Co9 O13\"\n_cell_length_a 5.17148885\n_cell_length_b 5.17148885\n_cell_length_c 16.773860490000004\n_cell_angle_alpha 81.65832548\n_cell_angle_beta 81.65832548\n_cell_angle_gamma 32.881875320000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.793185 0.793185 0.232545 1.0000\n Zn Zn2 1.0 0.20681499999999997 0.2068150000000001 0.767455 1.0000\n Co Co1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Co Co2 1.0 0.35824399999999995 0.35824400000000006 0.040645 1.0000\n Co Co3 1.0 0.6417559999999999 0.6417560000000002 0.959355 1.0000\n Co Co4 1.0 0.24881000000000011 0.24881 0.41718 1.0000\n Co Co5 1.0 0.7511899999999999 0.7511900000000002 0.58282 1.0000\n Co Co6 1.0 0.07247299999999998 0.072473 0.12782 1.0000\n Co Co7 1.0 0.9275270000000001 0.9275270000000001 0.87218 1.0000\n Co Co8 1.0 0.007937000000000007 0.007936999999999996 0.329589 1.0000\n Co Co9 1.0 0.992063 0.992063 0.670411 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.143707 0.143707 0.223009 1.0000\n O O3 1.0 0.8562929999999999 0.8562930000000001 0.776991 1.0000\n O O4 1.0 0.701504 0.701504 0.070539 1.0000\n O O5 1.0 0.2984960000000004 0.298496 0.929461 1.0000\n O O6 1.0 0.42939199999999983 0.4293920000000001 0.144029 1.0000\n O O7 1.0 0.5706080000000001 0.570608 0.855971 1.0000\n O O8 1.0 0.3682699999999999 0.36827000000000004 0.308289 1.0000\n O O9 1.0 0.63173 0.63173 0.691711 1.0000\n O O10 1.0 0.609819 0.609819 0.390566 1.0000\n O O11 1.0 0.39018100000000006 0.3901810000000001 0.609434 1.0000\n O O12 1.0 0.8776659999999996 0.8776660000000002 0.464946 1.0000\n O O13 1.0 0.12233399999999997 0.12233400000000003 0.535054 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Co9O13V\n_chemical_formula_sum \"Zn2 Co9 O13 V1\"\n_cell_length_a 5.17148885\n_cell_length_b 5.17148885\n_cell_length_c 16.773860490000004\n_cell_angle_alpha 81.65832548\n_cell_angle_beta 81.65832548\n_cell_angle_gamma 32.881875320000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.793185 0.793185 0.232545 1.0000\n Zn Zn2 1.0 0.20681499999999997 0.2068150000000001 0.767455 1.0000\n Co Co1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n Co Co2 1.0 0.35824399999999995 0.35824400000000006 0.040645 1.0000\n Co Co3 1.0 0.6417559999999999 0.6417560000000002 0.959355 1.0000\n Co Co4 1.0 0.24881000000000011 0.24881 0.41718 1.0000\n Co Co5 1.0 0.7511899999999999 0.7511900000000002 0.58282 1.0000\n Co Co6 1.0 0.07247299999999998 0.072473 0.12782 1.0000\n Co Co7 1.0 0.9275270000000001 0.9275270000000001 0.87218 1.0000\n Co Co8 1.0 0.007937000000000007 0.007936999999999996 0.329589 1.0000\n Co Co9 1.0 0.992063 0.992063 0.670411 1.0000\n O O1 1.0 0.0 0.0 0.0 1.0000\n O O2 1.0 0.143707 0.143707 0.223009 1.0000\n O O3 1.0 0.8562929999999999 0.8562930000000001 0.776991 1.0000\n O O4 1.0 0.701504 0.701504 0.070539 1.0000\n O O5 1.0 0.2984960000000004 0.298496 0.929461 1.0000\n O O6 1.0 0.42939199999999983 0.4293920000000001 0.144029 1.0000\n O O7 1.0 0.5706080000000001 0.570608 0.855971 1.0000\n O O8 1.0 0.3682699999999999 0.36827000000000004 0.308289 1.0000\n O O9 1.0 0.63173 0.63173 0.691711 1.0000\n O O10 1.0 0.609819 0.609819 0.390566 1.0000\n O O11 1.0 0.39018100000000006 0.3901810000000001 0.609434 1.0000\n O O12 1.0 0.8776659999999996 0.8776660000000002 0.464946 1.0000\n O O13 1.0 0.12233399999999997 0.12233400000000003 0.535054 1.0000\n V V1 1.0 0.07595327599999993 0.0759532760000001 0.479339172 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bb25d42-9b95-447c-82a1-adfeb8a38753", "mp_id": "mp-866871", "action_prompt": "Insert a Mt atom in the line between atoms at indices 2 and 12, and the inserted atom must be 2.23 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Sn2S12\n_chemical_formula_sum \"Ca8 Sn2 S12\"\n_cell_length_a 7.95022386\n_cell_length_b 7.95022386\n_cell_length_c 7.95022379\n_cell_angle_alpha 90.73042548\n_cell_angle_beta 90.73042548\n_cell_angle_gamma 90.7304229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999997 0.75 0.7500000000000001 1.0000\n Ca Ca2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ca Ca3 1.0 0.8675289999999997 0.632471 0.25 1.0000\n Ca Ca4 1.0 0.24999999999999992 0.8675290000000003 0.632471 1.0000\n Ca Ca5 1.0 0.6324709999999997 0.25 0.867529 1.0000\n Ca Ca6 1.0 0.7499999999999997 0.132471 0.367529 1.0000\n Ca Ca7 1.0 0.36752899999999983 0.75 0.132471 1.0000\n Ca Ca8 1.0 0.13247099999999992 0.367529 0.7500000000000001 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.8105859999999997 0.448022 0.56619 1.0000\n S S2 1.0 0.56619 0.810586 0.448022 1.0000\n S S3 1.0 0.4480219999999999 0.5661900000000003 0.810586 1.0000\n S S4 1.0 0.06619 0.9480220000000004 0.310586 1.0000\n S S5 1.0 0.3105859999999998 0.06619 0.948022 1.0000\n S S6 1.0 0.9480219999999997 0.310586 0.06619 1.0000\n S S7 1.0 0.18941399999999992 0.551978 0.43381 1.0000\n S S8 1.0 0.4338099999999998 0.189414 0.551978 1.0000\n S S9 1.0 0.551978 0.43381000000000014 0.189414 1.0000\n S S10 1.0 0.9338099999999997 0.051978 0.689414 1.0000\n S S11 1.0 0.6894139999999996 0.93381 0.051978 1.0000\n S S12 1.0 0.05197799999999999 0.6894140000000003 0.93381 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Sn2S12Mt\n_chemical_formula_sum \"Ca8 Sn2 S12 Mt1\"\n_cell_length_a 7.95022386\n_cell_length_b 7.95022386\n_cell_length_c 7.95022379\n_cell_angle_alpha 90.73042548\n_cell_angle_beta 90.73042548\n_cell_angle_gamma 90.7304229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999997 0.75 0.7500000000000001 1.0000\n Ca Ca2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ca Ca3 1.0 0.8675289999999997 0.632471 0.25 1.0000\n Ca Ca4 1.0 0.24999999999999992 0.8675290000000003 0.632471 1.0000\n Ca Ca5 1.0 0.6324709999999997 0.25 0.867529 1.0000\n Ca Ca6 1.0 0.7499999999999997 0.132471 0.367529 1.0000\n Ca Ca7 1.0 0.36752899999999983 0.75 0.132471 1.0000\n Ca Ca8 1.0 0.13247099999999992 0.367529 0.7500000000000001 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.8105859999999997 0.448022 0.56619 1.0000\n S S2 1.0 0.56619 0.810586 0.448022 1.0000\n S S3 1.0 0.4480219999999999 0.5661900000000003 0.810586 1.0000\n S S4 1.0 0.06619 0.9480220000000004 0.310586 1.0000\n S S5 1.0 0.3105859999999998 0.06619 0.948022 1.0000\n S S6 1.0 0.9480219999999997 0.310586 0.06619 1.0000\n S S7 1.0 0.18941399999999992 0.551978 0.43381 1.0000\n S S8 1.0 0.4338099999999998 0.189414 0.551978 1.0000\n S S9 1.0 0.551978 0.43381000000000014 0.189414 1.0000\n S S10 1.0 0.9338099999999997 0.051978 0.689414 1.0000\n S S11 1.0 0.6894139999999996 0.93381 0.051978 1.0000\n S S12 1.0 0.05197799999999999 0.6894140000000003 0.93381 1.0000\n Mt Mt1 1.0 0.7009847209999998 0.6061574430000001 0.472552642 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ebb71e1-06b5-4289-95c0-ad07a19d05f4", "mp_id": "mp-754722", "action_prompt": "Insert a Og atom in the line between atoms at indices 15 and 5, and the inserted atom must be 3.06 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti3MnO8\n_chemical_formula_sum \"Li4 Ti3 Mn1 O8\"\n_cell_length_a 10.46644375\n_cell_length_b 10.46641435\n_cell_length_c 14.82520226\n_cell_angle_alpha 19.268148019999995\n_cell_angle_beta 19.267467279999984\n_cell_angle_gamma 33.20656336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 1.000000000007976e-05 2.9999999999347963e-06 0.499992 1.0000\n Li Li2 1.0 1.3000000000060986e-05 0.500007 0.499988 1.0000\n Li Li3 1.0 0.50001 4.000000000016362e-06 0.499991 1.0000\n Li Li4 1.0 0.500012 0.500001 0.499992 1.0000\n Ti Ti1 1.0 0.999995 0.499996 5.999999999999999e-06 1.0000\n Ti Ti2 1.0 0.5000080000000001 0.999998 0.999998 1.0000\n Ti Ti3 1.0 0.5000080000000002 0.5000110000000001 0.9999879999999999 1.0000\n Mn Mn1 1.0 0.9999080000000001 0.9999740000000003 6.5e-05 1.0000\n O O1 1.0 0.0007979999999999813 0.0008599999999999926 0.253967 1.0000\n O O2 1.0 0.0005059999999999259 0.47315000000000007 0.273275 1.0000\n O O3 1.0 0.47307100000000013 0.0004329999999999892 0.273389 1.0000\n O O4 1.0 0.9992219999999997 0.9991459999999998 0.746018 1.0000\n O O5 1.0 0.528031999999999 0.527966 0.218638 1.0000\n O O6 1.0 0.9995069999999999 0.526852 0.726716 1.0000\n O O7 1.0 0.5269260000000009 0.9995670000000001 0.726612 1.0000\n O O8 1.0 0.47197400000000017 0.4720300000000001 0.781364 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3MnO8Og\n_chemical_formula_sum \"Li4 Ti3 Mn1 O8 Og1\"\n_cell_length_a 10.46644375\n_cell_length_b 10.46641435\n_cell_length_c 14.82520226\n_cell_angle_alpha 19.268148019999995\n_cell_angle_beta 19.267467279999984\n_cell_angle_gamma 33.20656336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 1.000000000007976e-05 2.9999999999347963e-06 0.499992 1.0000\n Li Li2 1.0 1.3000000000060986e-05 0.500007 0.499988 1.0000\n Li Li3 1.0 0.50001 4.000000000016362e-06 0.499991 1.0000\n Li Li4 1.0 0.500012 0.500001 0.499992 1.0000\n Ti Ti1 1.0 0.999995 0.499996 5.999999999999999e-06 1.0000\n Ti Ti2 1.0 0.5000080000000001 0.999998 0.999998 1.0000\n Ti Ti3 1.0 0.5000080000000002 0.5000110000000001 0.9999879999999999 1.0000\n Mn Mn1 1.0 0.9999080000000001 0.9999740000000003 6.5e-05 1.0000\n O O1 1.0 0.0007979999999999813 0.0008599999999999926 0.253967 1.0000\n O O2 1.0 0.0005059999999999259 0.47315000000000007 0.273275 1.0000\n O O3 1.0 0.47307100000000013 0.0004329999999999892 0.273389 1.0000\n O O4 1.0 0.9992219999999997 0.9991459999999998 0.746018 1.0000\n O O5 1.0 0.528031999999999 0.527966 0.218638 1.0000\n O O6 1.0 0.9995069999999999 0.526852 0.726716 1.0000\n O O7 1.0 0.5269260000000009 0.9995670000000001 0.726612 1.0000\n O O8 1.0 0.47197400000000017 0.4720300000000001 0.781364 1.0000\n Og Og1 1.0 0.48158966200000003 0.653123024 0.856355462 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37805cbb-0985-4432-b742-48d8aafcd6f7", "mp_id": "mp-1520316", "action_prompt": "Insert a Tm atom in the line between atoms at indices 13 and 17, and the inserted atom must be 1.93 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural KGdNb4O12\n_chemical_formula_sum \"K1 Gd1 Nb4 O12\"\n_cell_length_a 5.60185288\n_cell_length_b 5.60185288\n_cell_length_c 7.97247476\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.41459261\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0162817 0.9837183000000003 0.49999999999999994 1.0000\n Gd Gd1 1.0 0.47290147999999993 0.52709852 0.0 1.0000\n Nb Nb1 1.0 0.50975001 0.99787429 0.25211098 1.0000\n Nb Nb2 1.0 0.50975001 0.99787429 0.74788902 1.0000\n Nb Nb3 1.0 0.0021257100000000007 0.49024999000000014 0.74788902 1.0000\n Nb Nb4 1.0 0.0021257100000000007 0.49024999000000014 0.25211098 1.0000\n O O1 1.0 0.22171405999999996 0.22267052000000004 0.2379439 1.0000\n O O2 1.0 0.7773294799999998 0.77828594 0.2379439 1.0000\n O O3 1.0 0.7773294799999998 0.77828594 0.7620561 1.0000\n O O4 1.0 0.22171405999999996 0.22267052000000004 0.7620561 1.0000\n O O5 1.0 0.2858846 0.7141154 0.26583462 1.0000\n O O6 1.0 0.70315159 0.29684841 0.19716373 1.0000\n O O7 1.0 0.70315159 0.29684841 0.80283627 1.0000\n O O8 1.0 0.2858846 0.7141154 0.7341653800000003 1.0000\n O O9 1.0 0.47431494 0.9448011300000001 0.0 1.0000\n O O10 1.0 0.52830361 0.0350115 0.49999999999999994 1.0000\n O O11 1.0 0.05519886999999999 0.52568506 0.0 1.0000\n O O12 1.0 0.9649884999999999 0.4716963900000001 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural KGdNb4O12Tm\n_chemical_formula_sum \"K1 Gd1 Nb4 O12 Tm1\"\n_cell_length_a 5.60185288\n_cell_length_b 5.60185288\n_cell_length_c 7.97247476\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.41459261\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0162817 0.9837183000000003 0.49999999999999994 1.0000\n Gd Gd1 1.0 0.47290147999999993 0.52709852 0.0 1.0000\n Nb Nb1 1.0 0.50975001 0.99787429 0.25211098 1.0000\n Nb Nb2 1.0 0.50975001 0.99787429 0.74788902 1.0000\n Nb Nb3 1.0 0.0021257100000000007 0.49024999000000014 0.74788902 1.0000\n Nb Nb4 1.0 0.0021257100000000007 0.49024999000000014 0.25211098 1.0000\n O O1 1.0 0.22171405999999996 0.22267052000000004 0.2379439 1.0000\n O O2 1.0 0.7773294799999998 0.77828594 0.2379439 1.0000\n O O3 1.0 0.7773294799999998 0.77828594 0.7620561 1.0000\n O O4 1.0 0.22171405999999996 0.22267052000000004 0.7620561 1.0000\n O O5 1.0 0.2858846 0.7141154 0.26583462 1.0000\n O O6 1.0 0.70315159 0.29684841 0.19716373 1.0000\n O O7 1.0 0.70315159 0.29684841 0.80283627 1.0000\n O O8 1.0 0.2858846 0.7141154 0.7341653800000003 1.0000\n O O9 1.0 0.47431494 0.9448011300000001 0.0 1.0000\n O O10 1.0 0.52830361 0.0350115 0.49999999999999994 1.0000\n O O11 1.0 0.05519886999999999 0.52568506 0.0 1.0000\n O O12 1.0 0.9649884999999999 0.4716963900000001 0.49999999999999994 1.0000\n Tm Tm1 1.0 0.5799365887 0.60914796867 0.6327717704600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abff51b1-e45e-4189-8e9d-8d39614e2cd4", "mp_id": "mp-1042875", "action_prompt": "Insert a V atom in the line between atoms at indices 6 and 28, and the inserted atom must be 2.81 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4As8O28\n_chemical_formula_sum \"Mn4 As8 O28\"\n_cell_length_a 9.313185\n_cell_length_b 6.942376\n_cell_length_c 9.63071261\n_cell_angle_alpha 74.29205336\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.933875 0.20043200000000008 0.697368 1.0000\n Mn Mn2 1.0 0.43387499999999996 0.7995680000000004 0.802632 1.0000\n Mn Mn3 1.0 0.066125 0.7995680000000003 0.302632 1.0000\n Mn Mn4 1.0 0.566125 0.20043199999999997 0.197368 1.0000\n As As1 1.0 0.748664 0.5898090000000001 0.750712 1.0000\n As As2 1.0 0.24866399999999997 0.4101910000000001 0.749288 1.0000\n As As3 1.0 0.251336 0.4101910000000001 0.249288 1.0000\n As As4 1.0 0.751336 0.5898090000000001 0.250712 1.0000\n As As5 1.0 0.704381 0.968824 0.963966 1.0000\n As As6 1.0 0.204381 0.031176000000000023 0.536034 1.0000\n As As7 1.0 0.295619 0.031176000000000006 0.036034 1.0000\n As As8 1.0 0.795619 0.968824 0.46396600000000005 1.0000\n O O1 1.0 0.685934 0.16132700000000005 0.039838 1.0000\n O O2 1.0 0.185934 0.8386730000000001 0.460162 1.0000\n O O3 1.0 0.314066 0.8386730000000002 0.960162 1.0000\n O O4 1.0 0.814066 0.16132700000000005 0.539838 1.0000\n O O5 1.0 0.566026 0.6223110000000001 0.743318 1.0000\n O O6 1.0 0.066026 0.3776890000000002 0.756682 1.0000\n O O7 1.0 0.43397399999999997 0.377689 0.256682 1.0000\n O O8 1.0 0.933974 0.6223110000000001 0.24331800000000003 1.0000\n O O9 1.0 0.838262 0.626915 0.8974279999999999 1.0000\n O O10 1.0 0.338262 0.37308500000000006 0.602572 1.0000\n O O11 1.0 0.161738 0.373085 0.102572 1.0000\n O O12 1.0 0.661738 0.626915 0.397428 1.0000\n O O13 1.0 0.83913 0.7464 0.598566 1.0000\n O O14 1.0 0.33913 0.25360000000000005 0.901434 1.0000\n O O15 1.0 0.16087 0.2536000000000001 0.401434 1.0000\n O O16 1.0 0.66087 0.7464 0.098566 1.0000\n O O17 1.0 0.9190809999999999 0.972223 0.331512 1.0000\n O O18 1.0 0.419081 0.027777000000000007 0.168488 1.0000\n O O19 1.0 0.080919 0.027777 0.668488 1.0000\n O O20 1.0 0.580919 0.9722230000000001 0.8315120000000001 1.0000\n O O21 1.0 0.726973 0.353781 0.233962 1.0000\n O O22 1.0 0.22697299999999998 0.646219 0.266038 1.0000\n O O23 1.0 0.273027 0.646219 0.766038 1.0000\n O O24 1.0 0.773027 0.35378099999999996 0.733962 1.0000\n O O25 1.0 0.627814 0.9665780000000003 0.387921 1.0000\n O O26 1.0 0.127814 0.03342200000000001 0.11207900000000001 1.0000\n O O27 1.0 0.372186 0.033422000000000035 0.612079 1.0000\n O O28 1.0 0.8721860000000001 0.9665780000000003 0.887921 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4As8O28V\n_chemical_formula_sum \"Mn4 As8 O28 V1\"\n_cell_length_a 9.313185\n_cell_length_b 6.942376\n_cell_length_c 9.63071261\n_cell_angle_alpha 74.29205336\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.933875 0.20043200000000008 0.697368 1.0000\n Mn Mn2 1.0 0.43387499999999996 0.7995680000000004 0.802632 1.0000\n Mn Mn3 1.0 0.066125 0.7995680000000003 0.302632 1.0000\n Mn Mn4 1.0 0.566125 0.20043199999999997 0.197368 1.0000\n As As1 1.0 0.748664 0.5898090000000001 0.750712 1.0000\n As As2 1.0 0.24866399999999997 0.4101910000000001 0.749288 1.0000\n As As3 1.0 0.251336 0.4101910000000001 0.249288 1.0000\n As As4 1.0 0.751336 0.5898090000000001 0.250712 1.0000\n As As5 1.0 0.704381 0.968824 0.963966 1.0000\n As As6 1.0 0.204381 0.031176000000000023 0.536034 1.0000\n As As7 1.0 0.295619 0.031176000000000006 0.036034 1.0000\n As As8 1.0 0.795619 0.968824 0.46396600000000005 1.0000\n O O1 1.0 0.685934 0.16132700000000005 0.039838 1.0000\n O O2 1.0 0.185934 0.8386730000000001 0.460162 1.0000\n O O3 1.0 0.314066 0.8386730000000002 0.960162 1.0000\n O O4 1.0 0.814066 0.16132700000000005 0.539838 1.0000\n O O5 1.0 0.566026 0.6223110000000001 0.743318 1.0000\n O O6 1.0 0.066026 0.3776890000000002 0.756682 1.0000\n O O7 1.0 0.43397399999999997 0.377689 0.256682 1.0000\n O O8 1.0 0.933974 0.6223110000000001 0.24331800000000003 1.0000\n O O9 1.0 0.838262 0.626915 0.8974279999999999 1.0000\n O O10 1.0 0.338262 0.37308500000000006 0.602572 1.0000\n O O11 1.0 0.161738 0.373085 0.102572 1.0000\n O O12 1.0 0.661738 0.626915 0.397428 1.0000\n O O13 1.0 0.83913 0.7464 0.598566 1.0000\n O O14 1.0 0.33913 0.25360000000000005 0.901434 1.0000\n O O15 1.0 0.16087 0.2536000000000001 0.401434 1.0000\n O O16 1.0 0.66087 0.7464 0.098566 1.0000\n O O17 1.0 0.9190809999999999 0.972223 0.331512 1.0000\n O O18 1.0 0.419081 0.027777000000000007 0.168488 1.0000\n O O19 1.0 0.080919 0.027777 0.668488 1.0000\n O O20 1.0 0.580919 0.9722230000000001 0.8315120000000001 1.0000\n O O21 1.0 0.726973 0.353781 0.233962 1.0000\n O O22 1.0 0.22697299999999998 0.646219 0.266038 1.0000\n O O23 1.0 0.273027 0.646219 0.766038 1.0000\n O O24 1.0 0.773027 0.35378099999999996 0.733962 1.0000\n O O25 1.0 0.627814 0.9665780000000003 0.387921 1.0000\n O O26 1.0 0.127814 0.03342200000000001 0.11207900000000001 1.0000\n O O27 1.0 0.372186 0.033422000000000035 0.612079 1.0000\n O O28 1.0 0.8721860000000001 0.9665780000000003 0.887921 1.0000\n V V1 1.0 0.5017403749999999 0.6209530000000002 0.280122 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f88feade-9d83-4ee3-8e04-2fb23a25ee47", "mp_id": "mp-1102196", "action_prompt": "Insert a Th atom in the line between atoms at indices 7 and 8, and the inserted atom must be 4.11 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Ga4Ir4\n_chemical_formula_sum \"Er4 Ga4 Ir4\"\n_cell_length_a 4.26142818\n_cell_length_b 6.73400898\n_cell_length_c 7.72532401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.9753748999999999 0.31409941 1.0000\n Er Er2 1.0 0.25 0.4753748999999998 0.18590059 1.0000\n Er Er3 1.0 0.75 0.024625099999999994 0.68590059 1.0000\n Er Er4 1.0 0.75 0.5246251 0.8140994099999997 1.0000\n Ga Ga1 1.0 0.25 0.34664745999999996 0.56659885 1.0000\n Ga Ga2 1.0 0.25 0.84664746 0.9334011499999997 1.0000\n Ga Ga3 1.0 0.75 0.65335254 0.43340114999999996 1.0000\n Ga Ga4 1.0 0.75 0.15335254 0.06659885 1.0000\n Ir Ir1 1.0 0.25 0.23337569999999994 0.88611032 1.0000\n Ir Ir2 1.0 0.25 0.7333756999999999 0.6138896799999998 1.0000\n Ir Ir3 1.0 0.75 0.7666242999999997 0.11388967999999998 1.0000\n Ir Ir4 1.0 0.75 0.2666243 0.38611032 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Ga4Ir4Th\n_chemical_formula_sum \"Er4 Ga4 Ir4 Th1\"\n_cell_length_a 4.26142818\n_cell_length_b 6.73400898\n_cell_length_c 7.72532401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.9753748999999999 0.31409941 1.0000\n Er Er2 1.0 0.25 0.4753748999999998 0.18590059 1.0000\n Er Er3 1.0 0.75 0.024625099999999994 0.68590059 1.0000\n Er Er4 1.0 0.75 0.5246251 0.8140994099999997 1.0000\n Ga Ga1 1.0 0.25 0.34664745999999996 0.56659885 1.0000\n Ga Ga2 1.0 0.25 0.84664746 0.9334011499999997 1.0000\n Ga Ga3 1.0 0.75 0.65335254 0.43340114999999996 1.0000\n Ga Ga4 1.0 0.75 0.15335254 0.06659885 1.0000\n Ir Ir1 1.0 0.25 0.23337569999999994 0.88611032 1.0000\n Ir Ir2 1.0 0.25 0.7333756999999999 0.6138896799999998 1.0000\n Ir Ir3 1.0 0.75 0.7666242999999997 0.11388967999999998 1.0000\n Ir Ir4 1.0 0.75 0.2666243 0.38611032 1.0000\n Th Th1 1.0 0.44299999999999995 0.20248676023999998 0.56977889258 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17dbda3a-d2f9-4ac5-9ae5-208586085e6d", "mp_id": "mp-1207656", "action_prompt": "Insert a Tc atom in the line between atoms at indices 31 and 28, and the inserted atom must be 1.75 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Pt4F28\n_chemical_formula_sum \"Y4 Pt4 F28\"\n_cell_length_a 5.41969803\n_cell_length_b 8.78192589\n_cell_length_c 11.88004866\n_cell_angle_alpha 62.30397471\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.26155201 0.81334645 0.26404317 1.0000\n Y Y2 1.0 0.7384479899999999 0.18665355000000003 0.73595683 1.0000\n Y Y3 1.0 0.76155201 0.18665354999999997 0.23595683000000003 1.0000\n Y Y4 1.0 0.23844798999999997 0.8133464500000002 0.7640431699999999 1.0000\n Pt Pt1 1.0 0.7582816599999999 0.72823481 0.0425874 1.0000\n Pt Pt2 1.0 0.24171834 0.27176519000000005 0.9574126 1.0000\n Pt Pt3 1.0 0.25828166 0.27176519000000005 0.4574126 1.0000\n Pt Pt4 1.0 0.74171834 0.72823481 0.5425874 1.0000\n F F1 1.0 0.93206668 0.70540087 0.41252134 1.0000\n F F2 1.0 0.06793332 0.29459913 0.58747866 1.0000\n F F3 1.0 0.43206668 0.29459913 0.08747866 1.0000\n F F4 1.0 0.56793332 0.7054008699999998 0.91252134 1.0000\n F F5 1.0 0.45805797 0.72231222 0.13402457 1.0000\n F F6 1.0 0.54194203 0.27768777999999994 0.8659754300000001 1.0000\n F F7 1.0 0.95805797 0.27768777999999994 0.36597543 1.0000\n F F8 1.0 0.04194203 0.7223122200000001 0.63402457 1.0000\n F F9 1.0 0.94197045 0.74426485 0.17731327 1.0000\n F F10 1.0 0.05802955 0.2557351499999999 0.82268673 1.0000\n F F11 1.0 0.44197045 0.2557351499999999 0.32268673 1.0000\n F F12 1.0 0.55802955 0.7442648499999999 0.67731327 1.0000\n F F13 1.0 0.77587731 0.47893057 0.13992356 1.0000\n F F14 1.0 0.22412269 0.52106943 0.86007644 1.0000\n F F15 1.0 0.27587731 0.5210694300000001 0.36007644 1.0000\n F F16 1.0 0.72412269 0.47893057 0.63992356 1.0000\n F F17 1.0 0.93349064 0.27427029 0.04114715 1.0000\n F F18 1.0 0.06650936 0.7257297099999999 0.95885285 1.0000\n F F19 1.0 0.43349064 0.7257297099999998 0.45885285000000003 1.0000\n F F20 1.0 0.56650936 0.27427029 0.54114715 1.0000\n F F21 1.0 0.7466028600000001 0.9777647399999999 0.44977073999999995 1.0000\n F F22 1.0 0.25339714 0.02223525999999998 0.55022926 1.0000\n F F23 1.0 0.24660286 0.022235259999999996 0.05022926 1.0000\n F F24 1.0 0.75339714 0.9777647400000001 0.9497707399999998 1.0000\n F F25 1.0 0.59694506 0.96492233 0.23158387 1.0000\n F F26 1.0 0.40305494 0.03507766999999996 0.7684161300000001 1.0000\n F F27 1.0 0.09694506000000001 0.035077669999999984 0.26841613 1.0000\n F F28 1.0 0.90305494 0.96492233 0.73158387 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Pt4F28Tc\n_chemical_formula_sum \"Y4 Pt4 F28 Tc1\"\n_cell_length_a 5.41969803\n_cell_length_b 8.78192589\n_cell_length_c 11.88004866\n_cell_angle_alpha 62.30397471\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.26155201 0.81334645 0.26404317 1.0000\n Y Y2 1.0 0.7384479899999999 0.18665355000000003 0.73595683 1.0000\n Y Y3 1.0 0.76155201 0.18665354999999997 0.23595683000000003 1.0000\n Y Y4 1.0 0.23844798999999997 0.8133464500000002 0.7640431699999999 1.0000\n Pt Pt1 1.0 0.7582816599999999 0.72823481 0.0425874 1.0000\n Pt Pt2 1.0 0.24171834 0.27176519000000005 0.9574126 1.0000\n Pt Pt3 1.0 0.25828166 0.27176519000000005 0.4574126 1.0000\n Pt Pt4 1.0 0.74171834 0.72823481 0.5425874 1.0000\n F F1 1.0 0.93206668 0.70540087 0.41252134 1.0000\n F F2 1.0 0.06793332 0.29459913 0.58747866 1.0000\n F F3 1.0 0.43206668 0.29459913 0.08747866 1.0000\n F F4 1.0 0.56793332 0.7054008699999998 0.91252134 1.0000\n F F5 1.0 0.45805797 0.72231222 0.13402457 1.0000\n F F6 1.0 0.54194203 0.27768777999999994 0.8659754300000001 1.0000\n F F7 1.0 0.95805797 0.27768777999999994 0.36597543 1.0000\n F F8 1.0 0.04194203 0.7223122200000001 0.63402457 1.0000\n F F9 1.0 0.94197045 0.74426485 0.17731327 1.0000\n F F10 1.0 0.05802955 0.2557351499999999 0.82268673 1.0000\n F F11 1.0 0.44197045 0.2557351499999999 0.32268673 1.0000\n F F12 1.0 0.55802955 0.7442648499999999 0.67731327 1.0000\n F F13 1.0 0.77587731 0.47893057 0.13992356 1.0000\n F F14 1.0 0.22412269 0.52106943 0.86007644 1.0000\n F F15 1.0 0.27587731 0.5210694300000001 0.36007644 1.0000\n F F16 1.0 0.72412269 0.47893057 0.63992356 1.0000\n F F17 1.0 0.93349064 0.27427029 0.04114715 1.0000\n F F18 1.0 0.06650936 0.7257297099999999 0.95885285 1.0000\n F F19 1.0 0.43349064 0.7257297099999998 0.45885285000000003 1.0000\n F F20 1.0 0.56650936 0.27427029 0.54114715 1.0000\n F F21 1.0 0.7466028600000001 0.9777647399999999 0.44977073999999995 1.0000\n F F22 1.0 0.25339714 0.02223525999999998 0.55022926 1.0000\n F F23 1.0 0.24660286 0.022235259999999996 0.05022926 1.0000\n F F24 1.0 0.75339714 0.9777647400000001 0.9497707399999998 1.0000\n F F25 1.0 0.59694506 0.96492233 0.23158387 1.0000\n F F26 1.0 0.40305494 0.03507766999999996 0.7684161300000001 1.0000\n F F27 1.0 0.09694506000000001 0.035077669999999984 0.26841613 1.0000\n F F28 1.0 0.90305494 0.96492233 0.73158387 1.0000\n Tc Tc1 1.0 0.75139962168 0.9777647400000001 0.80277074 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0c16fb6-c2f4-4de6-bf5a-35463da11253", "mp_id": "mp-28748", "action_prompt": "Insert a Fe atom in the line between atoms at indices 13 and 12, and the inserted atom must be 5.67 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ir2I6\n_chemical_formula_sum \"Y6 Ir2 I6\"\n_cell_length_a 4.2875557\n_cell_length_b 8.80719215\n_cell_length_c 12.26134567\n_cell_angle_alpha 93.86336369\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.75 0.8585434299999997 0.12958953000000004 1.0000\n Y Y2 1.0 0.25 0.14145657000000003 0.8704104700000002 1.0000\n Y Y3 1.0 0.75 0.9018307999999997 0.6829035700000002 1.0000\n Y Y4 1.0 0.25 0.09816919999999996 0.31709643000000004 1.0000\n Y Y5 1.0 0.25 0.75090221 0.9005413800000002 1.0000\n Y Y6 1.0 0.75 0.24909778999999999 0.09945862 1.0000\n Ir Ir1 1.0 0.75 0.9515375099999999 0.90625172 1.0000\n Ir Ir2 1.0 0.25 0.04846249 0.09374828000000003 1.0000\n I I1 1.0 0.25 0.57149691 0.13340652 1.0000\n I I2 1.0 0.75 0.42850309 0.86659348 1.0000\n I I3 1.0 0.25 0.64761668 0.63766773 1.0000\n I I4 1.0 0.75 0.35238331999999994 0.3623322700000001 1.0000\n I I5 1.0 0.75 0.85675463 0.3940018300000001 1.0000\n I I6 1.0 0.25 0.14324537 0.60599817 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ir2I6Fe\n_chemical_formula_sum \"Y6 Ir2 I6 Fe1\"\n_cell_length_a 4.2875557\n_cell_length_b 8.80719215\n_cell_length_c 12.26134567\n_cell_angle_alpha 93.86336369\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.75 0.8585434299999997 0.12958953000000004 1.0000\n Y Y2 1.0 0.25 0.14145657000000003 0.8704104700000002 1.0000\n Y Y3 1.0 0.75 0.9018307999999997 0.6829035700000002 1.0000\n Y Y4 1.0 0.25 0.09816919999999996 0.31709643000000004 1.0000\n Y Y5 1.0 0.25 0.75090221 0.9005413800000002 1.0000\n Y Y6 1.0 0.75 0.24909778999999999 0.09945862 1.0000\n Ir Ir1 1.0 0.75 0.9515375099999999 0.90625172 1.0000\n Ir Ir2 1.0 0.25 0.04846249 0.09374828000000003 1.0000\n I I1 1.0 0.25 0.57149691 0.13340652 1.0000\n I I2 1.0 0.75 0.42850309 0.86659348 1.0000\n I I3 1.0 0.25 0.64761668 0.63766773 1.0000\n I I4 1.0 0.75 0.35238331999999994 0.3623322700000001 1.0000\n I I5 1.0 0.75 0.85675463 0.3940018300000001 1.0000\n I I6 1.0 0.25 0.14324537 0.60599817 1.0000\n Fe Fe1 1.0 0.6395000000000001 0.69906908354 0.4408530211400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0f005dc-9f5c-46a2-af4c-887cb5a67362", "mp_id": "mp-1226677", "action_prompt": "Insert a Pm atom in the line between atoms at indices 2 and 10, and the inserted atom must be 5.10 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CeHo4S7\n_chemical_formula_sum \"Ce1 Ho4 S7\"\n_cell_length_a 6.79201866\n_cell_length_b 6.792018659999999\n_cell_length_c 11.609863210000002\n_cell_angle_alpha 75.80654176\n_cell_angle_beta 75.80654176\n_cell_angle_gamma 32.62256165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho1 1.0 0.1124029999999999 0.11240300000000006 0.577165 1.0000\n Ho Ho2 1.0 0.8875969999999999 0.8875970000000001 0.422835 1.0000\n Ho Ho3 1.0 0.3003540000000004 0.300354 0.8111329999999999 1.0000\n Ho Ho4 1.0 0.699646 0.699646 0.188867 1.0000\n S S1 1.0 0.2610859999999998 0.2610860000000001 0.354354 1.0000\n S S2 1.0 0.7389139999999998 0.738914 0.645646 1.0000\n S S3 1.0 0.6650219999999999 0.6650220000000002 0.9450499999999998 1.0000\n S S4 1.0 0.334978 0.334978 0.05495 1.0000\n S S5 1.0 0.955533 0.9555330000000001 0.779298 1.0000\n S S6 1.0 0.04446700000000001 0.044467000000000007 0.220702 1.0000\n S S7 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural CeHo4S7Pm\n_chemical_formula_sum \"Ce1 Ho4 S7 Pm1\"\n_cell_length_a 6.79201866\n_cell_length_b 6.792018659999999\n_cell_length_c 11.609863210000002\n_cell_angle_alpha 75.80654176\n_cell_angle_beta 75.80654176\n_cell_angle_gamma 32.62256165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho1 1.0 0.1124029999999999 0.11240300000000006 0.577165 1.0000\n Ho Ho2 1.0 0.8875969999999999 0.8875970000000001 0.422835 1.0000\n Ho Ho3 1.0 0.3003540000000004 0.300354 0.8111329999999999 1.0000\n Ho Ho4 1.0 0.699646 0.699646 0.188867 1.0000\n S S1 1.0 0.2610859999999998 0.2610860000000001 0.354354 1.0000\n S S2 1.0 0.7389139999999998 0.738914 0.645646 1.0000\n S S3 1.0 0.6650219999999999 0.6650220000000002 0.9450499999999998 1.0000\n S S4 1.0 0.334978 0.334978 0.05495 1.0000\n S S5 1.0 0.955533 0.9555330000000001 0.779298 1.0000\n S S6 1.0 0.04446700000000001 0.044467000000000007 0.220702 1.0000\n S S7 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Pm Pm1 1.0 0.5233648399999999 0.52336484 0.335513544 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e594e2e4-948a-4bb6-b3ad-33b3f4614bd1", "mp_id": "mp-768873", "action_prompt": "Insert a Db atom in the line between atoms at indices 28 and 19, and the inserted atom must be 2.11 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Ge4O20\n_chemical_formula_sum \"Y8 Ge4 O20\"\n_cell_length_a 6.92273925\n_cell_length_b 6.76157492\n_cell_length_c 9.31830165\n_cell_angle_alpha 80.69413633000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6421977500000001 0.9878290200000003 0.15055144 1.0000\n Y Y2 1.0 0.85780225 0.48782902000000017 0.15055144 1.0000\n Y Y3 1.0 0.61950755 0.22991986999999997 0.47032193000000005 1.0000\n Y Y4 1.0 0.11950755 0.27008013000000003 0.52967807 1.0000\n Y Y5 1.0 0.88049245 0.7299198700000001 0.47032193000000005 1.0000\n Y Y6 1.0 0.38049245 0.7700801300000003 0.52967807 1.0000\n Y Y7 1.0 0.14219775 0.5121709800000003 0.84944856 1.0000\n Y Y8 1.0 0.35780225 0.012170979999999998 0.84944856 1.0000\n Ge Ge1 1.0 0.10096352 0.9891309100000003 0.20011162000000005 1.0000\n Ge Ge2 1.0 0.39903648 0.48913091000000014 0.20011162000000005 1.0000\n Ge Ge3 1.0 0.60096352 0.51086909 0.79988838 1.0000\n Ge Ge4 1.0 0.8990364800000002 0.010869089999999996 0.79988838 1.0000\n O O1 1.0 0.31034718 0.9897154700000004 0.0985491 1.0000\n O O2 1.0 0.92793917 0.16966070000000005 0.13635891000000003 1.0000\n O O3 1.0 0.18965282 0.48971547 0.0985491 1.0000\n O O4 1.0 0.56739973 0.2851637 0.21882947 1.0000\n O O5 1.0 0.57206083 0.6696607 0.13635891000000003 1.0000\n O O6 1.0 0.93260027 0.7851637000000001 0.21882947 1.0000\n O O7 1.0 0.87951729 0.41657041 0.39522841000000003 1.0000\n O O8 1.0 0.3540082500000001 0.47487115000000035 0.39066588 1.0000\n O O9 1.0 0.62048271 0.91657041 0.39522841000000003 1.0000\n O O10 1.0 0.14599175 0.9748711500000004 0.39066588 1.0000\n O O11 1.0 0.85400825 0.025128849999999998 0.60933412 1.0000\n O O12 1.0 0.37951729 0.08342959000000003 0.6047715900000001 1.0000\n O O13 1.0 0.64599175 0.5251288500000001 0.60933412 1.0000\n O O14 1.0 0.12048271 0.5834295900000004 0.6047715900000001 1.0000\n O O15 1.0 0.06739973 0.2148363 0.78117053 1.0000\n O O16 1.0 0.42793917 0.33033930000000006 0.86364109 1.0000\n O O17 1.0 0.43260027 0.7148363000000003 0.78117053 1.0000\n O O18 1.0 0.81034718 0.5102845300000002 0.9014509 1.0000\n O O19 1.0 0.07206083 0.8303393 0.86364109 1.0000\n O O20 1.0 0.68965282 0.010284529999999993 0.9014509 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Ge4O20Db\n_chemical_formula_sum \"Y8 Ge4 O20 Db1\"\n_cell_length_a 6.92273925\n_cell_length_b 6.76157492\n_cell_length_c 9.31830165\n_cell_angle_alpha 80.69413633000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.6421977500000001 0.9878290200000003 0.15055144 1.0000\n Y Y2 1.0 0.85780225 0.48782902000000017 0.15055144 1.0000\n Y Y3 1.0 0.61950755 0.22991986999999997 0.47032193000000005 1.0000\n Y Y4 1.0 0.11950755 0.27008013000000003 0.52967807 1.0000\n Y Y5 1.0 0.88049245 0.7299198700000001 0.47032193000000005 1.0000\n Y Y6 1.0 0.38049245 0.7700801300000003 0.52967807 1.0000\n Y Y7 1.0 0.14219775 0.5121709800000003 0.84944856 1.0000\n Y Y8 1.0 0.35780225 0.012170979999999998 0.84944856 1.0000\n Ge Ge1 1.0 0.10096352 0.9891309100000003 0.20011162000000005 1.0000\n Ge Ge2 1.0 0.39903648 0.48913091000000014 0.20011162000000005 1.0000\n Ge Ge3 1.0 0.60096352 0.51086909 0.79988838 1.0000\n Ge Ge4 1.0 0.8990364800000002 0.010869089999999996 0.79988838 1.0000\n O O1 1.0 0.31034718 0.9897154700000004 0.0985491 1.0000\n O O2 1.0 0.92793917 0.16966070000000005 0.13635891000000003 1.0000\n O O3 1.0 0.18965282 0.48971547 0.0985491 1.0000\n O O4 1.0 0.56739973 0.2851637 0.21882947 1.0000\n O O5 1.0 0.57206083 0.6696607 0.13635891000000003 1.0000\n O O6 1.0 0.93260027 0.7851637000000001 0.21882947 1.0000\n O O7 1.0 0.87951729 0.41657041 0.39522841000000003 1.0000\n O O8 1.0 0.3540082500000001 0.47487115000000035 0.39066588 1.0000\n O O9 1.0 0.62048271 0.91657041 0.39522841000000003 1.0000\n O O10 1.0 0.14599175 0.9748711500000004 0.39066588 1.0000\n O O11 1.0 0.85400825 0.025128849999999998 0.60933412 1.0000\n O O12 1.0 0.37951729 0.08342959000000003 0.6047715900000001 1.0000\n O O13 1.0 0.64599175 0.5251288500000001 0.60933412 1.0000\n O O14 1.0 0.12048271 0.5834295900000004 0.6047715900000001 1.0000\n O O15 1.0 0.06739973 0.2148363 0.78117053 1.0000\n O O16 1.0 0.42793917 0.33033930000000006 0.86364109 1.0000\n O O17 1.0 0.43260027 0.7148363000000003 0.78117053 1.0000\n O O18 1.0 0.81034718 0.5102845300000002 0.9014509 1.0000\n O O19 1.0 0.07206083 0.8303393 0.86364109 1.0000\n O O20 1.0 0.68965282 0.010284529999999993 0.9014509 1.0000\n Db Db1 1.0 0.39361862808000003 0.5958135856000002 0.5874802236 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf73356b-7ccc-4349-ac79-d3e30313224d", "mp_id": "mp-1205559", "action_prompt": "Insert a Ar atom in the line between atoms at indices 3 and 7, and the inserted atom must be 1.06 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Yb2In2Br6\n_chemical_formula_sum \"Yb2 In2 Br6\"\n_cell_length_a 8.60833185\n_cell_length_b 8.60833185\n_cell_length_c 10.73531721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.74950681\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In1 1.0 0.2727143899999998 0.72728561 0.25 1.0000\n In In2 1.0 0.7272856099999999 0.27271439 0.7500000000000001 1.0000\n Br Br1 1.0 0.62314794 0.37685206 0.03700537000000001 1.0000\n Br Br2 1.0 0.37685206 0.62314794 0.9629946300000001 1.0000\n Br Br3 1.0 0.37685206 0.62314794 0.5370053700000001 1.0000\n Br Br4 1.0 0.62314794 0.37685206 0.46299463000000013 1.0000\n Br Br5 1.0 0.9634696200000001 0.03653038 0.25 1.0000\n Br Br6 1.0 0.036530379999999994 0.96346962 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Yb2In2Br6Ar\n_chemical_formula_sum \"Yb2 In2 Br6 Ar1\"\n_cell_length_a 8.60833185\n_cell_length_b 8.60833185\n_cell_length_c 10.73531721\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 155.74950681\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.0 0.0 0.0 1.0000\n Yb Yb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In1 1.0 0.2727143899999998 0.72728561 0.25 1.0000\n In In2 1.0 0.7272856099999999 0.27271439 0.7500000000000001 1.0000\n Br Br1 1.0 0.62314794 0.37685206 0.03700537000000001 1.0000\n Br Br2 1.0 0.37685206 0.62314794 0.9629946300000001 1.0000\n Br Br3 1.0 0.37685206 0.62314794 0.5370053700000001 1.0000\n Br Br4 1.0 0.62314794 0.37685206 0.46299463000000013 1.0000\n Br Br5 1.0 0.9634696200000001 0.03653038 0.25 1.0000\n Br Br6 1.0 0.036530379999999994 0.96346962 0.7500000000000001 1.0000\n Ar Ar1 1.0 0.6962525843399999 0.30374741565999996 0.66447239974 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5e52607-d3e4-46a5-9597-16c749f127cb", "mp_id": "mp-1201107", "action_prompt": "Insert a Mc atom in the line between atoms at indices 73 and 77, and the inserted atom must be 1.99 angstrom from atom at 73 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2B20H52O16\n_chemical_formula_sum \"Zn2 B20 H52 O16\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2B20H52O16Mc\n_chemical_formula_sum \"Zn2 B20 H52 O16 Mc1\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n Mc Mc1 1.0 0.7870603989999996 0.11235204000000001 0.562259645 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b855ce4b-8862-4fe4-8f99-9ccdf88bc99d", "mp_id": "mp-1228192", "action_prompt": "Insert a Tl atom in the line between atoms at indices 4 and 15, and the inserted atom must be 3.94 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Si4Mo6\n_chemical_formula_sum \"Al8 Si4 Mo6\"\n_cell_length_a 4.8039013\n_cell_length_b 4.803901299999999\n_cell_length_c 13.45947417\n_cell_angle_alpha 84.87054598\n_cell_angle_beta 84.87054598\n_cell_angle_gamma 119.30885929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37020800000000004 0.295216 0.831429 1.0000\n Al Al2 1.0 0.704784 0.629792 0.168571 1.0000\n Al Al3 1.0 0.626336 0.04365000000000001 0.331978 1.0000\n Al Al4 1.0 0.9563499999999997 0.3736639999999998 0.668022 1.0000\n Al Al5 1.0 0.293375 0.706625 0.0 1.0000\n Al Al6 1.0 0.293737 0.368926 0.335278 1.0000\n Al Al7 1.0 0.631074 0.7062629999999995 0.664722 1.0000\n Al Al8 1.0 0.963734 0.036266 0.0 1.0000\n Si Si1 1.0 0.7122850000000001 0.28771500000000005 0.49999999999999994 1.0000\n Si Si2 1.0 0.042116 0.631419 0.83247 1.0000\n Si Si3 1.0 0.36858100000000005 0.9578839999999998 0.16753 1.0000\n Si Si4 1.0 0.035002999999999895 0.9649969999999999 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.36913900000000005 0.6308610000000001 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.70406 0.9609889999999999 0.833165 1.0000\n Mo Mo3 1.0 0.039011 0.29594 0.16683499999999998 1.0000\n Mo Mo4 1.0 0.963698 0.705659 0.338461 1.0000\n Mo Mo5 1.0 0.2943410000000001 0.03630200000000002 0.661539 1.0000\n Mo Mo6 1.0 0.6321689999999999 0.36783099999999985 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Si4Mo6Tl\n_chemical_formula_sum \"Al8 Si4 Mo6 Tl1\"\n_cell_length_a 4.8039013\n_cell_length_b 4.803901299999999\n_cell_length_c 13.45947417\n_cell_angle_alpha 84.87054598\n_cell_angle_beta 84.87054598\n_cell_angle_gamma 119.30885929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37020800000000004 0.295216 0.831429 1.0000\n Al Al2 1.0 0.704784 0.629792 0.168571 1.0000\n Al Al3 1.0 0.626336 0.04365000000000001 0.331978 1.0000\n Al Al4 1.0 0.9563499999999997 0.3736639999999998 0.668022 1.0000\n Al Al5 1.0 0.293375 0.706625 0.0 1.0000\n Al Al6 1.0 0.293737 0.368926 0.335278 1.0000\n Al Al7 1.0 0.631074 0.7062629999999995 0.664722 1.0000\n Al Al8 1.0 0.963734 0.036266 0.0 1.0000\n Si Si1 1.0 0.7122850000000001 0.28771500000000005 0.49999999999999994 1.0000\n Si Si2 1.0 0.042116 0.631419 0.83247 1.0000\n Si Si3 1.0 0.36858100000000005 0.9578839999999998 0.16753 1.0000\n Si Si4 1.0 0.035002999999999895 0.9649969999999999 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.36913900000000005 0.6308610000000001 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.70406 0.9609889999999999 0.833165 1.0000\n Mo Mo3 1.0 0.039011 0.29594 0.16683499999999998 1.0000\n Mo Mo4 1.0 0.963698 0.705659 0.338461 1.0000\n Mo Mo5 1.0 0.2943410000000001 0.03630200000000002 0.661539 1.0000\n Mo Mo6 1.0 0.6321689999999999 0.36783099999999985 0.0 1.0000\n Tl Tl1 1.0 0.7478539940000002 0.7059700520000001 0.22947655800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f08e2e4b-eadf-4fdb-b025-550e48590954", "mp_id": "mp-770527", "action_prompt": "Insert a Er atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.61 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn8O18\n_chemical_formula_sum \"Li4 Mn8 O18\"\n_cell_length_a 4.93901349\n_cell_length_b 4.93901349\n_cell_length_c 13.586927\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.6482289999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.851771 1.0000\n Li Li3 1.0 0.0 0.0 0.148229 1.0000\n Li Li4 1.0 0.0 0.0 0.351771 1.0000\n Mn Mn1 1.0 0.33333300000000005 0.666667 0.514687 1.0000\n Mn Mn2 1.0 0.33333300000000005 0.666667 0.815477 1.0000\n Mn Mn3 1.0 0.33333300000000005 0.666667 0.315477 1.0000\n Mn Mn4 1.0 0.33333300000000005 0.666667 0.014687 1.0000\n Mn Mn5 1.0 0.6666670000000001 0.333333 0.6845229999999999 1.0000\n Mn Mn6 1.0 0.6666670000000001 0.333333 0.184523 1.0000\n Mn Mn7 1.0 0.6666670000000001 0.333333 0.9853129999999999 1.0000\n Mn Mn8 1.0 0.6666670000000001 0.333333 0.485313 1.0000\n O O1 1.0 0.0 0.668845 0.25 1.0000\n O O2 1.0 0.031062999999999986 0.656584 0.920199 1.0000\n O O3 1.0 0.343416 0.968937 0.4201989999999999 1.0000\n O O4 1.0 0.031062999999999986 0.374479 0.4201989999999999 1.0000\n O O5 1.0 0.0 0.331155 0.7499999999999999 1.0000\n O O6 1.0 0.331155 0.331155 0.25 1.0000\n O O7 1.0 0.343416 0.374479 0.920199 1.0000\n O O8 1.0 0.625521 0.968937 0.920199 1.0000\n O O9 1.0 0.37447900000000006 0.343416 0.579801 1.0000\n O O10 1.0 0.331155 0.0 0.7499999999999999 1.0000\n O O11 1.0 0.625521 0.656584 0.4201989999999999 1.0000\n O O12 1.0 0.37447900000000006 0.031062999999999997 0.07980099999999997 1.0000\n O O13 1.0 0.656584 0.625521 0.07980099999999997 1.0000\n O O14 1.0 0.668845 0.668845 0.7499999999999999 1.0000\n O O15 1.0 0.9689370000000003 0.625521 0.579801 1.0000\n O O16 1.0 0.656584 0.031062999999999997 0.579801 1.0000\n O O17 1.0 0.668845 0.0 0.25 1.0000\n O O18 1.0 0.9689370000000003 0.343416 0.07980099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn8O18Er\n_chemical_formula_sum \"Li4 Mn8 O18 Er1\"\n_cell_length_a 4.93901349\n_cell_length_b 4.93901349\n_cell_length_c 13.586927\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.6482289999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.851771 1.0000\n Li Li3 1.0 0.0 0.0 0.148229 1.0000\n Li Li4 1.0 0.0 0.0 0.351771 1.0000\n Mn Mn1 1.0 0.33333300000000005 0.666667 0.514687 1.0000\n Mn Mn2 1.0 0.33333300000000005 0.666667 0.815477 1.0000\n Mn Mn3 1.0 0.33333300000000005 0.666667 0.315477 1.0000\n Mn Mn4 1.0 0.33333300000000005 0.666667 0.014687 1.0000\n Mn Mn5 1.0 0.6666670000000001 0.333333 0.6845229999999999 1.0000\n Mn Mn6 1.0 0.6666670000000001 0.333333 0.184523 1.0000\n Mn Mn7 1.0 0.6666670000000001 0.333333 0.9853129999999999 1.0000\n Mn Mn8 1.0 0.6666670000000001 0.333333 0.485313 1.0000\n O O1 1.0 0.0 0.668845 0.25 1.0000\n O O2 1.0 0.031062999999999986 0.656584 0.920199 1.0000\n O O3 1.0 0.343416 0.968937 0.4201989999999999 1.0000\n O O4 1.0 0.031062999999999986 0.374479 0.4201989999999999 1.0000\n O O5 1.0 0.0 0.331155 0.7499999999999999 1.0000\n O O6 1.0 0.331155 0.331155 0.25 1.0000\n O O7 1.0 0.343416 0.374479 0.920199 1.0000\n O O8 1.0 0.625521 0.968937 0.920199 1.0000\n O O9 1.0 0.37447900000000006 0.343416 0.579801 1.0000\n O O10 1.0 0.331155 0.0 0.7499999999999999 1.0000\n O O11 1.0 0.625521 0.656584 0.4201989999999999 1.0000\n O O12 1.0 0.37447900000000006 0.031062999999999997 0.07980099999999997 1.0000\n O O13 1.0 0.656584 0.625521 0.07980099999999997 1.0000\n O O14 1.0 0.668845 0.668845 0.7499999999999999 1.0000\n O O15 1.0 0.9689370000000003 0.625521 0.579801 1.0000\n O O16 1.0 0.656584 0.031062999999999997 0.579801 1.0000\n O O17 1.0 0.668845 0.0 0.25 1.0000\n O O18 1.0 0.9689370000000003 0.343416 0.07980099999999997 1.0000\n Er Er1 1.0 0.15533341100000006 0.077666589 0.5401855019999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18ac55db-d36d-4ea0-a6ba-156ba9fdc850", "mp_id": "mp-1080028", "action_prompt": "Insert a Fe atom in the line between atoms at indices 0 and 9, and the inserted atom must be 1.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2ZrTiO6\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2ZrTiO6Fe\n_chemical_formula_sum \"Sr2 Zr1 Ti1 O6 Fe1\"\n_cell_length_a 5.74935971\n_cell_length_b 5.74935971\n_cell_length_c 5.74935971\n_cell_angle_alpha 120.33852864999999\n_cell_angle_beta 120.33852864999999\n_cell_angle_gamma 89.4146445\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.75 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.75 0.25 0.4999999999999999 1.0000\n Zr Zr1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.757738 0.757738 0.0 1.0000\n O O2 1.0 0.24226199999999995 0.242262 0.0 1.0000\n O O3 1.0 0.278143 0.794693 0.072836 1.0000\n O O4 1.0 0.7218570000000001 0.20530700000000018 0.9271640000000003 1.0000\n O O5 1.0 0.794693 0.7218569999999999 0.51655 1.0000\n O O6 1.0 0.205307 0.278143 0.48345 1.0000\n Fe Fe1 1.0 0.22398867399999997 0.47537922599999993 0.4903678999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbe66de6-c4d9-43c1-a0a5-73e3641bb8b5", "mp_id": "mp-1048821", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 36, and the inserted atom must be 3.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Fe12O24\n_chemical_formula_sum \"Al4 Fe12 O24\"\n_cell_length_a 5.95108543\n_cell_length_b 5.951085429999999\n_cell_length_c 14.62563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.333333 0.666667 0.4533230000000001 1.0000\n Al Al2 1.0 0.0 0.0 0.129638 1.0000\n Al Al3 1.0 0.0 0.0 0.870362 1.0000\n Al Al4 1.0 0.666667 0.333333 0.546677 1.0000\n Fe Fe1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.16952999999999988 0.83047 0.6685250000000001 1.0000\n Fe Fe3 1.0 0.83047 0.16953 0.331475 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe5 1.0 0.16953 0.339061 0.6685250000000001 1.0000\n Fe Fe6 1.0 0.83047 0.660939 0.331475 1.0000\n Fe Fe7 1.0 0.333333 0.666667 0.827468 1.0000\n Fe Fe8 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe9 1.0 0.666667 0.333333 0.172532 1.0000\n Fe Fe10 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe11 1.0 0.6609389999999999 0.83047 0.6685250000000001 1.0000\n Fe Fe12 1.0 0.33906099999999995 0.16953 0.331475 1.0000\n O O1 1.0 0.666667 0.333333 0.940035 1.0000\n O O2 1.0 0.333333 0.666667 0.5773430000000003 1.0000\n O O3 1.0 0.0 0.0 0.255634 1.0000\n O O4 1.0 0.664665 0.832332 0.9133680000000001 1.0000\n O O5 1.0 0.3237239999999999 0.161862 0.582283 1.0000\n O O6 1.0 0.966714 0.483357 0.259716 1.0000\n O O7 1.0 0.167668 0.832332 0.9133680000000001 1.0000\n O O8 1.0 0.8381379999999999 0.161862 0.582283 1.0000\n O O9 1.0 0.516643 0.483357 0.259716 1.0000\n O O10 1.0 0.167668 0.335335 0.9133680000000001 1.0000\n O O11 1.0 0.8381379999999999 0.676276 0.582283 1.0000\n O O12 1.0 0.516643 0.033286 0.259716 1.0000\n O O13 1.0 0.03328599999999996 0.516643 0.740284 1.0000\n O O14 1.0 0.676276 0.8381380000000002 0.417717 1.0000\n O O15 1.0 0.335335 0.167668 0.086632 1.0000\n O O16 1.0 0.0 0.0 0.744366 1.0000\n O O17 1.0 0.666667 0.333333 0.42265700000000017 1.0000\n O O18 1.0 0.333333 0.666667 0.059965 1.0000\n O O19 1.0 0.483357 0.516643 0.740284 1.0000\n O O20 1.0 0.16186200000000006 0.8381380000000002 0.417717 1.0000\n O O21 1.0 0.832332 0.167668 0.086632 1.0000\n O O22 1.0 0.483357 0.966714 0.740284 1.0000\n O O23 1.0 0.161862 0.323724 0.417717 1.0000\n O O24 1.0 0.832332 0.6646650000000001 0.086632 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Fe12O24Ac\n_chemical_formula_sum \"Al4 Fe12 O24 Ac1\"\n_cell_length_a 5.95108543\n_cell_length_b 5.951085429999999\n_cell_length_c 14.62563\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.333333 0.666667 0.4533230000000001 1.0000\n Al Al2 1.0 0.0 0.0 0.129638 1.0000\n Al Al3 1.0 0.0 0.0 0.870362 1.0000\n Al Al4 1.0 0.666667 0.333333 0.546677 1.0000\n Fe Fe1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.16952999999999988 0.83047 0.6685250000000001 1.0000\n Fe Fe3 1.0 0.83047 0.16953 0.331475 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe5 1.0 0.16953 0.339061 0.6685250000000001 1.0000\n Fe Fe6 1.0 0.83047 0.660939 0.331475 1.0000\n Fe Fe7 1.0 0.333333 0.666667 0.827468 1.0000\n Fe Fe8 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe9 1.0 0.666667 0.333333 0.172532 1.0000\n Fe Fe10 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe11 1.0 0.6609389999999999 0.83047 0.6685250000000001 1.0000\n Fe Fe12 1.0 0.33906099999999995 0.16953 0.331475 1.0000\n O O1 1.0 0.666667 0.333333 0.940035 1.0000\n O O2 1.0 0.333333 0.666667 0.5773430000000003 1.0000\n O O3 1.0 0.0 0.0 0.255634 1.0000\n O O4 1.0 0.664665 0.832332 0.9133680000000001 1.0000\n O O5 1.0 0.3237239999999999 0.161862 0.582283 1.0000\n O O6 1.0 0.966714 0.483357 0.259716 1.0000\n O O7 1.0 0.167668 0.832332 0.9133680000000001 1.0000\n O O8 1.0 0.8381379999999999 0.161862 0.582283 1.0000\n O O9 1.0 0.516643 0.483357 0.259716 1.0000\n O O10 1.0 0.167668 0.335335 0.9133680000000001 1.0000\n O O11 1.0 0.8381379999999999 0.676276 0.582283 1.0000\n O O12 1.0 0.516643 0.033286 0.259716 1.0000\n O O13 1.0 0.03328599999999996 0.516643 0.740284 1.0000\n O O14 1.0 0.676276 0.8381380000000002 0.417717 1.0000\n O O15 1.0 0.335335 0.167668 0.086632 1.0000\n O O16 1.0 0.0 0.0 0.744366 1.0000\n O O17 1.0 0.666667 0.333333 0.42265700000000017 1.0000\n O O18 1.0 0.333333 0.666667 0.059965 1.0000\n O O19 1.0 0.483357 0.516643 0.740284 1.0000\n O O20 1.0 0.16186200000000006 0.8381380000000002 0.417717 1.0000\n O O21 1.0 0.832332 0.167668 0.086632 1.0000\n O O22 1.0 0.483357 0.966714 0.740284 1.0000\n O O23 1.0 0.161862 0.323724 0.417717 1.0000\n O O24 1.0 0.832332 0.6646650000000001 0.086632 1.0000\n Ac Ac1 1.0 0.792784492 0.207215508 0.076322792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fc10d6c-23a9-42e8-9610-ea37149d97b5", "mp_id": "mp-559790", "action_prompt": "Insert a Au atom in the line between atoms at indices 32 and 19, and the inserted atom must be 2.26 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Nb6Cl14O10\n_chemical_formula_sum \"K4 Nb6 Cl14 O10\"\n_cell_length_a 9.65668465\n_cell_length_b 9.65668465\n_cell_length_c 11.31733892\n_cell_angle_alpha 69.91254741\n_cell_angle_beta 69.91254741\n_cell_angle_gamma 55.54566693999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8298180000000001 0.761231 0.856718 1.0000\n K K2 1.0 0.23876899999999984 0.170182 0.643282 1.0000\n K K3 1.0 0.7612309999999997 0.8298180000000003 0.356718 1.0000\n K K4 1.0 0.17018200000000003 0.238769 0.143282 1.0000\n Nb Nb1 1.0 0.7855209999999999 0.20868800000000018 0.972898 1.0000\n Nb Nb2 1.0 0.2086880000000001 0.785521 0.4728979999999999 1.0000\n Nb Nb3 1.0 0.2144789999999998 0.7913120000000003 0.027102 1.0000\n Nb Nb4 1.0 0.537013 0.46298700000000004 0.25 1.0000\n Nb Nb5 1.0 0.4629869999999994 0.537013 0.75 1.0000\n Nb Nb6 1.0 0.7913119999999997 0.21447899999999998 0.527102 1.0000\n Cl Cl1 1.0 0.06170200000000003 0.633982 0.13403899999999996 1.0000\n Cl Cl2 1.0 0.3660179999999995 0.9382980000000006 0.365961 1.0000\n Cl Cl3 1.0 0.36301400000000006 0.9505120000000004 0.9537729999999998 1.0000\n Cl Cl4 1.0 0.6339819999999999 0.061702 0.634039 1.0000\n Cl Cl5 1.0 0.272968 0.42307 0.838679 1.0000\n Cl Cl6 1.0 0.909824 0.09017600000000005 0.75 1.0000\n Cl Cl7 1.0 0.049487999999999956 0.636986 0.546227 1.0000\n Cl Cl8 1.0 0.636986 0.049488 0.046227 1.0000\n Cl Cl9 1.0 0.5769299999999995 0.7270320000000007 0.661321 1.0000\n Cl Cl10 1.0 0.9505119999999999 0.3630140000000001 0.45377299999999987 1.0000\n Cl Cl11 1.0 0.09017600000000006 0.909824 0.25 1.0000\n Cl Cl12 1.0 0.7270320000000001 0.57693 0.161321 1.0000\n Cl Cl13 1.0 0.42307000000000006 0.272968 0.338679 1.0000\n Cl Cl14 1.0 0.938298 0.36601800000000007 0.865961 1.0000\n O O1 1.0 0.39660200000000007 0.598857 0.374593 1.0000\n O O2 1.0 0.28887500000000005 0.715626 0.8789739999999999 1.0000\n O O3 1.0 0.28437400000000007 0.711125 0.621026 1.0000\n O O4 1.0 0.711125 0.284374 0.121026 1.0000\n O O5 1.0 0.6033979999999999 0.401143 0.625407 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.7156259999999998 0.288875 0.3789739999999999 1.0000\n O O8 1.0 0.5988569999999996 0.39660200000000034 0.8745929999999998 1.0000\n O O9 1.0 0.4011429999999999 0.603398 0.12540699999999996 1.0000\n O O10 1.0 2.2993875535226397e-17 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Nb6Cl14O10Au\n_chemical_formula_sum \"K4 Nb6 Cl14 O10 Au1\"\n_cell_length_a 9.65668465\n_cell_length_b 9.65668465\n_cell_length_c 11.31733892\n_cell_angle_alpha 69.91254741\n_cell_angle_beta 69.91254741\n_cell_angle_gamma 55.54566693999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8298180000000001 0.761231 0.856718 1.0000\n K K2 1.0 0.23876899999999984 0.170182 0.643282 1.0000\n K K3 1.0 0.7612309999999997 0.8298180000000003 0.356718 1.0000\n K K4 1.0 0.17018200000000003 0.238769 0.143282 1.0000\n Nb Nb1 1.0 0.7855209999999999 0.20868800000000018 0.972898 1.0000\n Nb Nb2 1.0 0.2086880000000001 0.785521 0.4728979999999999 1.0000\n Nb Nb3 1.0 0.2144789999999998 0.7913120000000003 0.027102 1.0000\n Nb Nb4 1.0 0.537013 0.46298700000000004 0.25 1.0000\n Nb Nb5 1.0 0.4629869999999994 0.537013 0.75 1.0000\n Nb Nb6 1.0 0.7913119999999997 0.21447899999999998 0.527102 1.0000\n Cl Cl1 1.0 0.06170200000000003 0.633982 0.13403899999999996 1.0000\n Cl Cl2 1.0 0.3660179999999995 0.9382980000000006 0.365961 1.0000\n Cl Cl3 1.0 0.36301400000000006 0.9505120000000004 0.9537729999999998 1.0000\n Cl Cl4 1.0 0.6339819999999999 0.061702 0.634039 1.0000\n Cl Cl5 1.0 0.272968 0.42307 0.838679 1.0000\n Cl Cl6 1.0 0.909824 0.09017600000000005 0.75 1.0000\n Cl Cl7 1.0 0.049487999999999956 0.636986 0.546227 1.0000\n Cl Cl8 1.0 0.636986 0.049488 0.046227 1.0000\n Cl Cl9 1.0 0.5769299999999995 0.7270320000000007 0.661321 1.0000\n Cl Cl10 1.0 0.9505119999999999 0.3630140000000001 0.45377299999999987 1.0000\n Cl Cl11 1.0 0.09017600000000006 0.909824 0.25 1.0000\n Cl Cl12 1.0 0.7270320000000001 0.57693 0.161321 1.0000\n Cl Cl13 1.0 0.42307000000000006 0.272968 0.338679 1.0000\n Cl Cl14 1.0 0.938298 0.36601800000000007 0.865961 1.0000\n O O1 1.0 0.39660200000000007 0.598857 0.374593 1.0000\n O O2 1.0 0.28887500000000005 0.715626 0.8789739999999999 1.0000\n O O3 1.0 0.28437400000000007 0.711125 0.621026 1.0000\n O O4 1.0 0.711125 0.284374 0.121026 1.0000\n O O5 1.0 0.6033979999999999 0.401143 0.625407 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.7156259999999998 0.288875 0.3789739999999999 1.0000\n O O8 1.0 0.5988569999999996 0.39660200000000034 0.8745929999999998 1.0000\n O O9 1.0 0.4011429999999999 0.603398 0.12540699999999996 1.0000\n O O10 1.0 2.2993875535226397e-17 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.595070257 0.518542448 0.2413201979999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2d3472f-248f-4b51-8914-2918d2660ef0", "mp_id": "mp-680113", "action_prompt": "Insert a Pt atom in the line between atoms at indices 6 and 32, and the inserted atom must be 4.79 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd11I22\n_chemical_formula_sum \"Cd11 I22\"\n_cell_length_a 4.34388855\n_cell_length_b 4.34388855\n_cell_length_c 81.037434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000844999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.20453800000000003 1.0000\n Cd Cd2 1.0 0.3333329999999998 0.6666669999999997 0.29544600000000004 1.0000\n Cd Cd3 1.0 0.6666669999999999 0.3333329999999998 0.840928 1.0000\n Cd Cd4 1.0 0.0 0.0 0.022726000000000003 1.0000\n Cd Cd5 1.0 0.3333329999999998 0.6666669999999997 0.9318110000000001 1.0000\n Cd Cd6 1.0 0.3333329999999998 0.6666669999999997 0.477271 1.0000\n Cd Cd7 1.0 0.0 0.0 0.38638300000000003 1.0000\n Cd Cd8 1.0 0.3333329999999998 0.6666669999999997 0.5681840000000001 1.0000\n Cd Cd9 1.0 0.3333329999999998 0.6666669999999997 0.11363100000000001 1.0000\n Cd Cd10 1.0 0.3333329999999998 0.6666669999999997 0.659066 1.0000\n Cd Cd11 1.0 0.3333329999999998 0.6666669999999997 0.7499940000000002 1.0000\n I I1 1.0 0.6666669999999999 0.3333329999999998 0.589536 1.0000\n I I2 1.0 0.6666669999999999 0.3333329999999998 0.407759 1.0000\n I I3 1.0 0.3333329999999998 0.6666669999999997 0.183172 1.0000\n I I4 1.0 0.6666669999999999 0.3333329999999998 0.953155 1.0000\n I I5 1.0 0.0 0.0 0.45590300000000006 1.0000\n I I6 1.0 0.0 0.0 0.274086 1.0000\n I I7 1.0 0.6666669999999999 0.3333329999999998 0.771353 1.0000\n I I8 1.0 0.6666669999999999 0.3333329999999998 0.044095 1.0000\n I I9 1.0 0.6666669999999999 0.3333329999999998 0.22590100000000002 1.0000\n I I10 1.0 0.0 0.0 0.092261 1.0000\n I I11 1.0 0.3333329999999998 0.6666669999999997 0.001398 1.0000\n I I12 1.0 0.3333329999999998 0.6666669999999997 0.862287 1.0000\n I I13 1.0 0.6666669999999999 0.3333329999999998 0.316835 1.0000\n I I14 1.0 0.0 0.0 0.546832 1.0000\n I I15 1.0 0.0 0.0 0.7286340000000001 1.0000\n I I16 1.0 0.3333329999999998 0.6666669999999997 0.365022 1.0000\n I I17 1.0 0.6666669999999999 0.3333329999999998 0.6804390000000001 1.0000\n I I18 1.0 0.0 0.0 0.9104610000000001 1.0000\n I I19 1.0 0.0 0.0 0.819559 1.0000\n I I20 1.0 0.6666669999999999 0.3333329999999998 0.134999 1.0000\n I I21 1.0 0.0 0.0 0.637694 1.0000\n I I22 1.0 0.6666669999999999 0.3333329999999998 0.49864 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd11I22Pt\n_chemical_formula_sum \"Cd11 I22 Pt1\"\n_cell_length_a 4.34388855\n_cell_length_b 4.34388855\n_cell_length_c 81.037434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000844999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.20453800000000003 1.0000\n Cd Cd2 1.0 0.3333329999999998 0.6666669999999997 0.29544600000000004 1.0000\n Cd Cd3 1.0 0.6666669999999999 0.3333329999999998 0.840928 1.0000\n Cd Cd4 1.0 0.0 0.0 0.022726000000000003 1.0000\n Cd Cd5 1.0 0.3333329999999998 0.6666669999999997 0.9318110000000001 1.0000\n Cd Cd6 1.0 0.3333329999999998 0.6666669999999997 0.477271 1.0000\n Cd Cd7 1.0 0.0 0.0 0.38638300000000003 1.0000\n Cd Cd8 1.0 0.3333329999999998 0.6666669999999997 0.5681840000000001 1.0000\n Cd Cd9 1.0 0.3333329999999998 0.6666669999999997 0.11363100000000001 1.0000\n Cd Cd10 1.0 0.3333329999999998 0.6666669999999997 0.659066 1.0000\n Cd Cd11 1.0 0.3333329999999998 0.6666669999999997 0.7499940000000002 1.0000\n I I1 1.0 0.6666669999999999 0.3333329999999998 0.589536 1.0000\n I I2 1.0 0.6666669999999999 0.3333329999999998 0.407759 1.0000\n I I3 1.0 0.3333329999999998 0.6666669999999997 0.183172 1.0000\n I I4 1.0 0.6666669999999999 0.3333329999999998 0.953155 1.0000\n I I5 1.0 0.0 0.0 0.45590300000000006 1.0000\n I I6 1.0 0.0 0.0 0.274086 1.0000\n I I7 1.0 0.6666669999999999 0.3333329999999998 0.771353 1.0000\n I I8 1.0 0.6666669999999999 0.3333329999999998 0.044095 1.0000\n I I9 1.0 0.6666669999999999 0.3333329999999998 0.22590100000000002 1.0000\n I I10 1.0 0.0 0.0 0.092261 1.0000\n I I11 1.0 0.3333329999999998 0.6666669999999997 0.001398 1.0000\n I I12 1.0 0.3333329999999998 0.6666669999999997 0.862287 1.0000\n I I13 1.0 0.6666669999999999 0.3333329999999998 0.316835 1.0000\n I I14 1.0 0.0 0.0 0.546832 1.0000\n I I15 1.0 0.0 0.0 0.7286340000000001 1.0000\n I I16 1.0 0.3333329999999998 0.6666669999999997 0.365022 1.0000\n I I17 1.0 0.6666669999999999 0.3333329999999998 0.6804390000000001 1.0000\n I I18 1.0 0.0 0.0 0.9104610000000001 1.0000\n I I19 1.0 0.0 0.0 0.819559 1.0000\n I I20 1.0 0.6666669999999999 0.3333329999999998 0.134999 1.0000\n I I21 1.0 0.0 0.0 0.637694 1.0000\n I I22 1.0 0.6666669999999999 0.3333329999999998 0.49864 1.0000\n Pt Pt1 1.0 0.3386668359999999 0.16933316399999992 0.44340955600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ab4ac27-3e32-4862-9662-ce174baac791", "mp_id": "mp-759788", "action_prompt": "Insert a Cr atom in the line between atoms at indices 1 and 13, and the inserted atom must be 1.65 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2O6F2\n_chemical_formula_sum \"Li4 V2 O6 F2\"\n_cell_length_a 5.050479\n_cell_length_b 5.21350892\n_cell_length_c 5.795580870000001\n_cell_angle_alpha 91.05051643\n_cell_angle_beta 91.29622969\n_cell_angle_gamma 111.69033657\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8062819999999999 0.48178199999999993 0.8746339999999998 1.0000\n Li Li2 1.0 0.756633 0.48374999999999996 0.37499599999999994 1.0000\n Li Li3 1.0 0.269375 0.519875 0.606297 1.0000\n Li Li4 1.0 0.23550499999999996 0.005173999999999997 0.37856799999999996 1.0000\n V V1 1.0 0.700469 0.931645 0.135445 1.0000\n V V2 1.0 0.269719 0.067621 0.872639 1.0000\n O O1 1.0 0.9727170000000002 0.787649 0.11082499999999999 1.0000\n O O2 1.0 0.517719 0.21876600000000002 0.114523 1.0000\n O O3 1.0 0.46969799999999995 0.250351 0.64852 1.0000\n O O4 1.0 0.514223 0.754648 0.358288 1.0000\n O O5 1.0 0.47421299999999994 0.786469 0.894504 1.0000\n O O6 1.0 0.023176999999999993 0.22329399999999996 0.8881189999999999 1.0000\n F F1 1.0 0.9743750000000002 0.23748900000000003 0.3579 1.0000\n F F2 1.0 0.03117300000000002 0.746851 0.63796 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2O6F2Cr\n_chemical_formula_sum \"Li4 V2 O6 F2 Cr1\"\n_cell_length_a 5.050479\n_cell_length_b 5.21350892\n_cell_length_c 5.795580870000001\n_cell_angle_alpha 91.05051643\n_cell_angle_beta 91.29622969\n_cell_angle_gamma 111.69033657\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8062819999999999 0.48178199999999993 0.8746339999999998 1.0000\n Li Li2 1.0 0.756633 0.48374999999999996 0.37499599999999994 1.0000\n Li Li3 1.0 0.269375 0.519875 0.606297 1.0000\n Li Li4 1.0 0.23550499999999996 0.005173999999999997 0.37856799999999996 1.0000\n V V1 1.0 0.700469 0.931645 0.135445 1.0000\n V V2 1.0 0.269719 0.067621 0.872639 1.0000\n O O1 1.0 0.9727170000000002 0.787649 0.11082499999999999 1.0000\n O O2 1.0 0.517719 0.21876600000000002 0.114523 1.0000\n O O3 1.0 0.46969799999999995 0.250351 0.64852 1.0000\n O O4 1.0 0.514223 0.754648 0.358288 1.0000\n O O5 1.0 0.47421299999999994 0.786469 0.894504 1.0000\n O O6 1.0 0.023176999999999993 0.22329399999999996 0.8881189999999999 1.0000\n F F1 1.0 0.9743750000000002 0.23748900000000003 0.3579 1.0000\n F F2 1.0 0.03117300000000002 0.746851 0.63796 1.0000\n Cr Cr1 1.0 0.49836924 0.5774139559999999 0.46861118399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "010382e0-0fe0-4d00-8ebf-f39b16e35bc4", "mp_id": "mp-1218107", "action_prompt": "Insert a Sb atom in the line between atoms at indices 7 and 4, and the inserted atom must be 4.89 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Pr2Co2Ru2O12\n_chemical_formula_sum \"Sr2 Pr2 Co2 Ru2 O12\"\n_cell_length_a 5.662629\n_cell_length_b 5.612396\n_cell_length_c 9.70411899\n_cell_angle_alpha 54.77886112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.215392 0.24553699999999998 0.24935400000000008 1.0000\n Sr Sr2 1.0 0.7846079999999999 0.24553700000000045 0.749354 1.0000\n Pr Pr1 1.0 0.297673 0.758593 0.751819 1.0000\n Pr Pr2 1.0 0.7023269999999999 0.7585929999999997 0.251819 1.0000\n Co Co1 1.0 0.7540949999999998 0.500166 0.000167 1.0000\n Co Co2 1.0 0.245905 0.5001660000000002 0.500167 1.0000\n Ru Ru1 1.0 0.751928 0.0006170000000000101 0.49977 1.0000\n Ru Ru2 1.0 0.24807199999999996 0.0006169999999996936 0.9997700000000004 1.0000\n O O1 1.0 0.762306 0.32808400000000004 0.257036 1.0000\n O O2 1.0 0.23769399999999993 0.32808399999999976 0.7570360000000003 1.0000\n O O3 1.0 0.729336 0.6925870000000001 0.743139 1.0000\n O O4 1.0 0.270664 0.6925870000000001 0.24313900000000008 1.0000\n O O5 1.0 0.038762 0.15462099999999998 0.543188 1.0000\n O O6 1.0 0.9612379999999998 0.15462099999999998 0.04318800000000002 1.0000\n O O7 1.0 0.474619 0.8250890000000001 0.461977 1.0000\n O O8 1.0 0.525381 0.8250890000000001 0.9619770000000003 1.0000\n O O9 1.0 0.9504559999999997 0.7554800000000002 0.45760700000000015 1.0000\n O O10 1.0 0.04954399999999999 0.7554800000000002 0.9576070000000003 1.0000\n O O11 1.0 0.536952 0.23922499999999997 0.535942 1.0000\n O O12 1.0 0.4630479999999999 0.23922500000000005 0.035942 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Pr2Co2Ru2O12Sb\n_chemical_formula_sum \"Sr2 Pr2 Co2 Ru2 O12 Sb1\"\n_cell_length_a 5.662629\n_cell_length_b 5.612396\n_cell_length_c 9.70411899\n_cell_angle_alpha 54.77886112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.215392 0.24553699999999998 0.24935400000000008 1.0000\n Sr Sr2 1.0 0.7846079999999999 0.24553700000000045 0.749354 1.0000\n Pr Pr1 1.0 0.297673 0.758593 0.751819 1.0000\n Pr Pr2 1.0 0.7023269999999999 0.7585929999999997 0.251819 1.0000\n Co Co1 1.0 0.7540949999999998 0.500166 0.000167 1.0000\n Co Co2 1.0 0.245905 0.5001660000000002 0.500167 1.0000\n Ru Ru1 1.0 0.751928 0.0006170000000000101 0.49977 1.0000\n Ru Ru2 1.0 0.24807199999999996 0.0006169999999996936 0.9997700000000004 1.0000\n O O1 1.0 0.762306 0.32808400000000004 0.257036 1.0000\n O O2 1.0 0.23769399999999993 0.32808399999999976 0.7570360000000003 1.0000\n O O3 1.0 0.729336 0.6925870000000001 0.743139 1.0000\n O O4 1.0 0.270664 0.6925870000000001 0.24313900000000008 1.0000\n O O5 1.0 0.038762 0.15462099999999998 0.543188 1.0000\n O O6 1.0 0.9612379999999998 0.15462099999999998 0.04318800000000002 1.0000\n O O7 1.0 0.474619 0.8250890000000001 0.461977 1.0000\n O O8 1.0 0.525381 0.8250890000000001 0.9619770000000003 1.0000\n O O9 1.0 0.9504559999999997 0.7554800000000002 0.45760700000000015 1.0000\n O O10 1.0 0.04954399999999999 0.7554800000000002 0.9576070000000003 1.0000\n O O11 1.0 0.536952 0.23922499999999997 0.535942 1.0000\n O O12 1.0 0.4630479999999999 0.23922500000000005 0.035942 1.0000\n Sb Sb1 1.0 0.5268906729999999 0.27586849899999993 0.4489887470000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "403dd41f-098b-42cb-8bdf-a17deaf70117", "mp_id": "mp-1202046", "action_prompt": "Insert a Ga atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.82 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8P4I4O16\n_chemical_formula_sum \"Sr8 P4 I4 O16\"\n_cell_length_a 9.019828\n_cell_length_b 8.540954\n_cell_length_c 9.22496142\n_cell_angle_alpha 67.48799209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.304898 0.45910600000000007 0.148506 1.0000\n Sr Sr2 1.0 0.8048980000000001 0.04089399999999998 0.851494 1.0000\n Sr Sr3 1.0 0.695102 0.540894 0.851494 1.0000\n Sr Sr4 1.0 0.195102 0.959106 0.148506 1.0000\n Sr Sr5 1.0 0.32887 0.951443 0.752687 1.0000\n Sr Sr6 1.0 0.82887 0.548557 0.247313 1.0000\n Sr Sr7 1.0 0.67113 0.04855700000000002 0.247313 1.0000\n Sr Sr8 1.0 0.17113 0.451443 0.752687 1.0000\n P P1 1.0 0.053451 0.7426920000000001 0.955522 1.0000\n P P2 1.0 0.553451 0.757308 0.044478 1.0000\n P P3 1.0 0.9465490000000001 0.257308 0.044478 1.0000\n P P4 1.0 0.446549 0.24269199999999996 0.955522 1.0000\n I I1 1.0 0.9038340000000001 0.7436269999999999 0.506664 1.0000\n I I2 1.0 0.403834 0.756373 0.49333600000000005 1.0000\n I I3 1.0 0.096166 0.2563730000000001 0.49333600000000005 1.0000\n I I4 1.0 0.596166 0.243627 0.506664 1.0000\n O O1 1.0 0.082897 0.662025 0.137129 1.0000\n O O2 1.0 0.582897 0.8379750000000002 0.8628710000000003 1.0000\n O O3 1.0 0.9171030000000001 0.33797499999999997 0.8628710000000003 1.0000\n O O4 1.0 0.417103 0.162025 0.137129 1.0000\n O O5 1.0 0.111812 0.285931 0.07215 1.0000\n O O6 1.0 0.611812 0.21406899999999995 0.92785 1.0000\n O O7 1.0 0.888188 0.714069 0.92785 1.0000\n O O8 1.0 0.388188 0.785931 0.07215 1.0000\n O O9 1.0 0.665019 0.830923 0.12962 1.0000\n O O10 1.0 0.165019 0.669077 0.8703800000000002 1.0000\n O O11 1.0 0.33498100000000003 0.16907699999999992 0.8703800000000002 1.0000\n O O12 1.0 0.834981 0.3309230000000001 0.12962 1.0000\n O O13 1.0 0.417105 0.43722799999999995 0.895929 1.0000\n O O14 1.0 0.9171049999999998 0.06277200000000001 0.104071 1.0000\n O O15 1.0 0.582895 0.562772 0.104071 1.0000\n O O16 1.0 0.082895 0.937228 0.895929 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8P4I4O16Ga\n_chemical_formula_sum \"Sr8 P4 I4 O16 Ga1\"\n_cell_length_a 9.019828\n_cell_length_b 8.540954\n_cell_length_c 9.22496142\n_cell_angle_alpha 67.48799209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.304898 0.45910600000000007 0.148506 1.0000\n Sr Sr2 1.0 0.8048980000000001 0.04089399999999998 0.851494 1.0000\n Sr Sr3 1.0 0.695102 0.540894 0.851494 1.0000\n Sr Sr4 1.0 0.195102 0.959106 0.148506 1.0000\n Sr Sr5 1.0 0.32887 0.951443 0.752687 1.0000\n Sr Sr6 1.0 0.82887 0.548557 0.247313 1.0000\n Sr Sr7 1.0 0.67113 0.04855700000000002 0.247313 1.0000\n Sr Sr8 1.0 0.17113 0.451443 0.752687 1.0000\n P P1 1.0 0.053451 0.7426920000000001 0.955522 1.0000\n P P2 1.0 0.553451 0.757308 0.044478 1.0000\n P P3 1.0 0.9465490000000001 0.257308 0.044478 1.0000\n P P4 1.0 0.446549 0.24269199999999996 0.955522 1.0000\n I I1 1.0 0.9038340000000001 0.7436269999999999 0.506664 1.0000\n I I2 1.0 0.403834 0.756373 0.49333600000000005 1.0000\n I I3 1.0 0.096166 0.2563730000000001 0.49333600000000005 1.0000\n I I4 1.0 0.596166 0.243627 0.506664 1.0000\n O O1 1.0 0.082897 0.662025 0.137129 1.0000\n O O2 1.0 0.582897 0.8379750000000002 0.8628710000000003 1.0000\n O O3 1.0 0.9171030000000001 0.33797499999999997 0.8628710000000003 1.0000\n O O4 1.0 0.417103 0.162025 0.137129 1.0000\n O O5 1.0 0.111812 0.285931 0.07215 1.0000\n O O6 1.0 0.611812 0.21406899999999995 0.92785 1.0000\n O O7 1.0 0.888188 0.714069 0.92785 1.0000\n O O8 1.0 0.388188 0.785931 0.07215 1.0000\n O O9 1.0 0.665019 0.830923 0.12962 1.0000\n O O10 1.0 0.165019 0.669077 0.8703800000000002 1.0000\n O O11 1.0 0.33498100000000003 0.16907699999999992 0.8703800000000002 1.0000\n O O12 1.0 0.834981 0.3309230000000001 0.12962 1.0000\n O O13 1.0 0.417105 0.43722799999999995 0.895929 1.0000\n O O14 1.0 0.9171049999999998 0.06277200000000001 0.104071 1.0000\n O O15 1.0 0.582895 0.562772 0.104071 1.0000\n O O16 1.0 0.082895 0.937228 0.895929 1.0000\n Ga Ga1 1.0 0.6081226479999999 0.526045134 0.835092038 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc6c5093-f5af-47a3-9151-87a2c8de4c6b", "mp_id": "mp-770417", "action_prompt": "Insert a Ru atom in the line between atoms at indices 6 and 17, and the inserted atom must be 1.26 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24Ru\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24 Ru1\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n Ru Ru1 1.0 0.3903963040000001 0.2728882920000001 0.13425270399999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e77a7cc4-3fee-46a5-80d8-45e5c4bb0625", "mp_id": "mp-19420", "action_prompt": "Insert a Se atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.74 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum \"Sr2 Mg1 W1 O6\"\n_cell_length_a 5.60954906\n_cell_length_b 5.60954906\n_cell_length_c 5.60954906\n_cell_angle_alpha 120.38451769000001\n_cell_angle_beta 120.38451769000004\n_cell_angle_gamma 89.33527616999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.25 0.49999999999999994 1.0000\n Sr Sr2 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.74152682 0.7415268200000001 0.0 1.0000\n O O2 1.0 0.25847318 0.25847318 0.0 1.0000\n O O3 1.0 0.7059370599999999 0.77656699 0.48250304000000016 1.0000\n O O4 1.0 0.7765669899999998 0.29406294 0.07062993 1.0000\n O O5 1.0 0.29406294 0.22343301 0.51749696 1.0000\n O O6 1.0 0.2234330100000001 0.70593706 0.92937007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2MgWO6Se\n_chemical_formula_sum \"Sr2 Mg1 W1 O6 Se1\"\n_cell_length_a 5.60954906\n_cell_length_b 5.60954906\n_cell_length_c 5.60954906\n_cell_angle_alpha 120.38451769000001\n_cell_angle_beta 120.38451769000004\n_cell_angle_gamma 89.33527616999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.75 0.25 0.49999999999999994 1.0000\n Sr Sr2 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.74152682 0.7415268200000001 0.0 1.0000\n O O2 1.0 0.25847318 0.25847318 0.0 1.0000\n O O3 1.0 0.7059370599999999 0.77656699 0.48250304000000016 1.0000\n O O4 1.0 0.7765669899999998 0.29406294 0.07062993 1.0000\n O O5 1.0 0.29406294 0.22343301 0.51749696 1.0000\n O O6 1.0 0.2234330100000001 0.70593706 0.92937007 1.0000\n Se Se1 1.0 0.33372415141 0.6775060074599999 0.43173015887 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8589d75d-5787-497b-b609-be625c37804b", "mp_id": "mp-570466", "action_prompt": "Insert a Bh atom in the line between atoms at indices 7 and 0, and the inserted atom must be 1.68 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ca4\n_chemical_formula_sum \"Li8 Ca4\"\n_cell_length_a 6.19327088\n_cell_length_b 6.1932687699999995\n_cell_length_c 10.18371546\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000574000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33548865 0.16774432 0.75 1.0000\n Li Li2 1.0 0.16774432000000006 0.83225568 0.25 1.0000\n Li Li3 1.0 0.16774432000000006 0.33548865 0.25 1.0000\n Li Li4 1.0 0.83225568 0.6645113500000001 0.75 1.0000\n Li Li5 1.0 0.83225568 0.16774432 0.75 1.0000\n Li Li6 1.0 0.0 0.0 0.0 1.0000\n Li Li7 1.0 0.66451135 0.83225568 0.25 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.666667 0.33333300000000005 0.06218968999999999 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.56218969 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.9378103099999999 1.0000\n Ca Ca4 1.0 0.666667 0.33333300000000005 0.43781031 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ca4Bh\n_chemical_formula_sum \"Li8 Ca4 Bh1\"\n_cell_length_a 6.19327088\n_cell_length_b 6.1932687699999995\n_cell_length_c 10.18371546\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000574000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33548865 0.16774432 0.75 1.0000\n Li Li2 1.0 0.16774432000000006 0.83225568 0.25 1.0000\n Li Li3 1.0 0.16774432000000006 0.33548865 0.25 1.0000\n Li Li4 1.0 0.83225568 0.6645113500000001 0.75 1.0000\n Li Li5 1.0 0.83225568 0.16774432 0.75 1.0000\n Li Li6 1.0 0.0 0.0 0.0 1.0000\n Li Li7 1.0 0.66451135 0.83225568 0.25 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ca Ca1 1.0 0.666667 0.33333300000000005 0.06218968999999999 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.56218969 1.0000\n Ca Ca3 1.0 0.333333 0.666667 0.9378103099999999 1.0000\n Ca Ca4 1.0 0.666667 0.33333300000000005 0.43781031 1.0000\n Bh Bh1 1.0 0.18116387100000003 0.09058193280000001 0.6349999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7014a5c8-6311-4e4e-9560-0d07b7c8bb28", "mp_id": "mp-1221954", "action_prompt": "Insert a Am atom in the line between atoms at indices 5 and 0, and the inserted atom must be 1.00 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi2ZnO6\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi2ZnO6Am\n_chemical_formula_sum \"Mg1 Ti2 Zn1 O6 Am1\"\n_cell_length_a 5.53855859\n_cell_length_b 5.53855859\n_cell_length_c 5.538558959999999\n_cell_angle_alpha 54.98787810999999\n_cell_angle_beta 54.987878110000004\n_cell_angle_gamma 54.987877039999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35627199999999987 0.3562720000000001 0.356272 1.0000\n Ti Ti1 1.0 0.14459899999999998 0.144599 0.1445990000000001 1.0000\n Ti Ti2 1.0 0.85429 0.85429 0.85429 1.0000\n Zn Zn1 1.0 0.63983 0.63983 0.6398300000000003 1.0000\n O O1 1.0 0.9535870000000001 0.22390899999999994 0.563238 1.0000\n O O2 1.0 0.223909 0.5632379999999999 0.9535870000000001 1.0000\n O O3 1.0 0.5632380000000001 0.953587 0.223909 1.0000\n O O4 1.0 0.052248999999999934 0.774659 0.437368 1.0000\n O O5 1.0 0.774659 0.43736800000000003 0.052249 1.0000\n O O6 1.0 0.43736800000000003 0.05224900000000001 0.774659 1.0000\n Am Am1 1.0 0.2601764619999999 0.5065293160000001 0.7899226899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65a0b847-012e-4cb3-9884-74e881ee3539", "mp_id": "mp-1229180", "action_prompt": "Insert a Cf atom in the line between atoms at indices 21 and 0, and the inserted atom must be 2.35 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16\n_chemical_formula_sum \"Ag8 Sb5 As3 S16\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag8Sb5As3S16Cf\n_chemical_formula_sum \"Ag8 Sb5 As3 S16 Cf1\"\n_cell_length_a 5.973633\n_cell_length_b 8.81196699\n_cell_length_c 13.715369\n_cell_angle_alpha 95.73033089\n_cell_angle_beta 90.35217693\n_cell_angle_gamma 90.08628863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.268602 0.9763970000000001 0.576435 1.0000\n Ag Ag2 1.0 0.231171 0.476099 0.075115 1.0000\n Ag Ag3 1.0 0.730656 0.023207 0.424001 1.0000\n Ag Ag4 1.0 0.771806 0.521607 0.923511 1.0000\n Ag Ag5 1.0 0.751486 0.929504 0.789157 1.0000\n Ag Ag6 1.0 0.7514129999999999 0.42723700000000003 0.290568 1.0000\n Ag Ag7 1.0 0.251017 0.075401 0.21232800000000002 1.0000\n Ag Ag8 1.0 0.248338 0.575266 0.711705 1.0000\n Sb Sb1 1.0 0.287147 0.22235399999999997 0.851908 1.0000\n Sb Sb2 1.0 0.222969 0.715689 0.360267 1.0000\n Sb Sb3 1.0 0.715003 0.783535 0.142713 1.0000\n Sb Sb4 1.0 0.782685 0.285998 0.64342 1.0000\n Sb Sb5 1.0 0.272482 0.8349340000000002 0.962394 1.0000\n As As1 1.0 0.24106399999999997 0.326334 0.452785 1.0000\n As As2 1.0 0.739033 0.173843 0.047444 1.0000\n As As3 1.0 0.7594909999999999 0.67338 0.546307 1.0000\n S S1 1.0 0.365299 0.24862900000000004 0.666067 1.0000\n S S2 1.0 0.130256 0.7418970000000003 0.16952900000000004 1.0000\n S S3 1.0 0.634709 0.7571850000000002 0.333191 1.0000\n S S4 1.0 0.867604 0.25798 0.830645 1.0000\n S S5 1.0 0.123382 0.18615100000000004 0.056022 1.0000\n S S6 1.0 0.37495499999999987 0.6862290000000002 0.555248 1.0000\n S S7 1.0 0.8586199999999998 0.814973 0.949139 1.0000\n S S8 1.0 0.625125 0.312034 0.444883 1.0000\n S S9 1.0 0.838837 0.917973 0.605164 1.0000\n S S10 1.0 0.661789 0.41759 0.10718300000000001 1.0000\n S S11 1.0 0.160072 0.081687 0.394576 1.0000\n S S12 1.0 0.341113 0.568527 0.893764 1.0000\n S S13 1.0 0.309454 0.9425310000000001 0.798878 1.0000\n S S14 1.0 0.189724 0.43550600000000006 0.30576600000000004 1.0000\n S S15 1.0 0.6882939999999999 0.064091 0.194478 1.0000\n S S16 1.0 0.810803 0.5669340000000004 0.694608 1.0000\n Cf Cf1 1.0 0.279556359 0.9465096960000001 0.574252739 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9f9d064-c58d-4f36-8e04-1d019e014754", "mp_id": "mp-1232387", "action_prompt": "Insert a Hg atom in the line between atoms at indices 1 and 14, and the inserted atom must be 4.44 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Mg4S16\n_chemical_formula_sum \"Y8 Mg4 S16\"\n_cell_length_a 7.962579\n_cell_length_b 7.298803\n_cell_length_c 11.468396\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.04066 0.75 0.30895 1.0000\n Y Y2 1.0 0.9593400000000003 0.25 0.69105 1.0000\n Y Y3 1.0 0.45934 0.25 0.80895 1.0000\n Y Y4 1.0 0.54066 0.75 0.19105 1.0000\n Y Y5 1.0 0.071798 0.25 0.020289 1.0000\n Y Y6 1.0 0.928202 0.75 0.979711 1.0000\n Y Y7 1.0 0.4282020000000002 0.75 0.520289 1.0000\n Y Y8 1.0 0.5717980000000004 0.25 0.47971100000000005 1.0000\n Mg Mg1 1.0 0.180831 0.25 0.407529 1.0000\n Mg Mg2 1.0 0.819169 0.75 0.592471 1.0000\n Mg Mg3 1.0 0.319169 0.75 0.907529 1.0000\n Mg Mg4 1.0 0.6808310000000003 0.25 0.092471 1.0000\n S S1 1.0 0.1296970000000001 0.502042 0.842503 1.0000\n S S2 1.0 0.870303 0.49795799999999996 0.157497 1.0000\n S S3 1.0 0.370303 0.49795799999999996 0.342503 1.0000\n S S4 1.0 0.629697 0.502042 0.657497 1.0000\n S S5 1.0 0.629697 0.997958 0.657497 1.0000\n S S6 1.0 0.370303 0.002042 0.342503 1.0000\n S S7 1.0 0.870303 0.002042 0.157497 1.0000\n S S8 1.0 0.1296970000000001 0.997958 0.842503 1.0000\n S S9 1.0 0.895585 0.25 0.45644 1.0000\n S S10 1.0 0.10441500000000004 0.75 0.54356 1.0000\n S S11 1.0 0.6044150000000004 0.75 0.95644 1.0000\n S S12 1.0 0.395585 0.25 0.04356 1.0000\n S S13 1.0 0.22099300000000008 0.75 0.109698 1.0000\n S S14 1.0 0.779007 0.25 0.8903020000000001 1.0000\n S S15 1.0 0.27900700000000017 0.25 0.609698 1.0000\n S S16 1.0 0.720993 0.75 0.39030200000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Mg4S16Hg\n_chemical_formula_sum \"Y8 Mg4 S16 Hg1\"\n_cell_length_a 7.962579\n_cell_length_b 7.298803\n_cell_length_c 11.468396\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.04066 0.75 0.30895 1.0000\n Y Y2 1.0 0.9593400000000003 0.25 0.69105 1.0000\n Y Y3 1.0 0.45934 0.25 0.80895 1.0000\n Y Y4 1.0 0.54066 0.75 0.19105 1.0000\n Y Y5 1.0 0.071798 0.25 0.020289 1.0000\n Y Y6 1.0 0.928202 0.75 0.979711 1.0000\n Y Y7 1.0 0.4282020000000002 0.75 0.520289 1.0000\n Y Y8 1.0 0.5717980000000004 0.25 0.47971100000000005 1.0000\n Mg Mg1 1.0 0.180831 0.25 0.407529 1.0000\n Mg Mg2 1.0 0.819169 0.75 0.592471 1.0000\n Mg Mg3 1.0 0.319169 0.75 0.907529 1.0000\n Mg Mg4 1.0 0.6808310000000003 0.25 0.092471 1.0000\n S S1 1.0 0.1296970000000001 0.502042 0.842503 1.0000\n S S2 1.0 0.870303 0.49795799999999996 0.157497 1.0000\n S S3 1.0 0.370303 0.49795799999999996 0.342503 1.0000\n S S4 1.0 0.629697 0.502042 0.657497 1.0000\n S S5 1.0 0.629697 0.997958 0.657497 1.0000\n S S6 1.0 0.370303 0.002042 0.342503 1.0000\n S S7 1.0 0.870303 0.002042 0.157497 1.0000\n S S8 1.0 0.1296970000000001 0.997958 0.842503 1.0000\n S S9 1.0 0.895585 0.25 0.45644 1.0000\n S S10 1.0 0.10441500000000004 0.75 0.54356 1.0000\n S S11 1.0 0.6044150000000004 0.75 0.95644 1.0000\n S S12 1.0 0.395585 0.25 0.04356 1.0000\n S S13 1.0 0.22099300000000008 0.75 0.109698 1.0000\n S S14 1.0 0.779007 0.25 0.8903020000000001 1.0000\n S S15 1.0 0.27900700000000017 0.25 0.609698 1.0000\n S S16 1.0 0.720993 0.75 0.39030200000000004 1.0000\n Hg Hg1 1.0 0.5523154330000001 0.421338978 0.450204023 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efc680d2-6b1a-44a3-9811-a81ec611fe89", "mp_id": "mp-1216954", "action_prompt": "Insert a Mc atom in the line between atoms at indices 13 and 15, and the inserted atom must be 2.31 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6\n_chemical_formula_sum \"Tm6 Sc6 Ge6\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6Mc\n_chemical_formula_sum \"Tm6 Sc6 Ge6 Mc1\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n Mc Mc1 1.0 0.7729176160000001 0.10608575999999999 0.16947183199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a11f526-bf4b-449f-aeaa-eca276644a3b", "mp_id": "mp-2426125", "action_prompt": "Insert a Sn atom in the line between atoms at indices 17 and 10, and the inserted atom must be 0.69 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg18Sn10\n_chemical_formula_sum \"Mg18 Sn10\"\n_cell_length_a 8.88839894\n_cell_length_b 8.888398940000002\n_cell_length_c 8.88839933\n_cell_angle_alpha 96.87517038\n_cell_angle_beta 96.87517036999999\n_cell_angle_gamma 96.87516981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75179727 0.34888797 0.65984475 1.0000\n Mg Mg2 1.0 0.34888797 0.65984475 0.75179727 1.0000\n Mg Mg3 1.0 0.65984475 0.75179727 0.34888797 1.0000\n Mg Mg4 1.0 0.25683155 0.6615017400000002 0.34947647 1.0000\n Mg Mg5 1.0 0.66150174 0.34947647 0.25683155 1.0000\n Mg Mg6 1.0 0.34947647 0.2568315500000001 0.66150174 1.0000\n Mg Mg7 1.0 0.60633555 0.9791346800000001 0.67614095 1.0000\n Mg Mg8 1.0 0.9791346800000001 0.6761409500000001 0.60633555 1.0000\n Mg Mg9 1.0 0.67614095 0.60633555 0.97913468 1.0000\n Mg Mg10 1.0 0.40378993 0.031136019999999983 0.33436097999999986 1.0000\n Mg Mg11 1.0 0.08228839999999993 0.68033305 0.99863041 1.0000\n Mg Mg12 1.0 0.9986304100000002 0.0822884 0.68033305 1.0000\n Mg Mg13 1.0 0.68033305 0.99863041 0.0822884 1.0000\n Mg Mg14 1.0 0.9276566500000001 0.3276329500000001 0.01029331 1.0000\n Mg Mg15 1.0 0.010293310000000002 0.9276566500000001 0.32763295 1.0000\n Mg Mg16 1.0 0.32763295 0.010293310000000023 0.9276566500000001 1.0000\n Mg Mg17 1.0 0.33436098 0.4037899300000001 0.031136020000000004 1.0000\n Mg Mg18 1.0 0.03113601999999999 0.33436098 0.40378992999999996 1.0000\n Sn Sn1 1.0 0.1387127 0.1387127 0.1387127 1.0000\n Sn Sn2 1.0 0.87453053 0.8745305300000001 0.87453053 1.0000\n Sn Sn3 1.0 0.37485469 0.37485469 0.37485469 1.0000\n Sn Sn4 1.0 0.63833921 0.63833921 0.63833921 1.0000\n Sn Sn5 1.0 0.59302939 0.25451959 0.9171528100000002 1.0000\n Sn Sn6 1.0 0.25451959 0.9171528100000002 0.59302939 1.0000\n Sn Sn7 1.0 0.91715281 0.59302939 0.25451959 1.0000\n Sn Sn8 1.0 0.41655319 0.75461112 0.09262616 1.0000\n Sn Sn9 1.0 0.75461112 0.09262616000000001 0.4165531899999999 1.0000\n Sn Sn10 1.0 0.09262616000000003 0.41655319000000013 0.75461112 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg18Sn11\n_chemical_formula_sum \"Mg18 Sn11\"\n_cell_length_a 8.88839894\n_cell_length_b 8.888398940000002\n_cell_length_c 8.88839933\n_cell_angle_alpha 96.87517038\n_cell_angle_beta 96.87517036999999\n_cell_angle_gamma 96.87516981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75179727 0.34888797 0.65984475 1.0000\n Mg Mg2 1.0 0.34888797 0.65984475 0.75179727 1.0000\n Mg Mg3 1.0 0.65984475 0.75179727 0.34888797 1.0000\n Mg Mg4 1.0 0.25683155 0.6615017400000002 0.34947647 1.0000\n Mg Mg5 1.0 0.66150174 0.34947647 0.25683155 1.0000\n Mg Mg6 1.0 0.34947647 0.2568315500000001 0.66150174 1.0000\n Mg Mg7 1.0 0.60633555 0.9791346800000001 0.67614095 1.0000\n Mg Mg8 1.0 0.9791346800000001 0.6761409500000001 0.60633555 1.0000\n Mg Mg9 1.0 0.67614095 0.60633555 0.97913468 1.0000\n Mg Mg10 1.0 0.40378993 0.031136019999999983 0.33436097999999986 1.0000\n Mg Mg11 1.0 0.08228839999999993 0.68033305 0.99863041 1.0000\n Mg Mg12 1.0 0.9986304100000002 0.0822884 0.68033305 1.0000\n Mg Mg13 1.0 0.68033305 0.99863041 0.0822884 1.0000\n Mg Mg14 1.0 0.9276566500000001 0.3276329500000001 0.01029331 1.0000\n Mg Mg15 1.0 0.010293310000000002 0.9276566500000001 0.32763295 1.0000\n Mg Mg16 1.0 0.32763295 0.010293310000000023 0.9276566500000001 1.0000\n Mg Mg17 1.0 0.33436098 0.4037899300000001 0.031136020000000004 1.0000\n Mg Mg18 1.0 0.03113601999999999 0.33436098 0.40378992999999996 1.0000\n Sn Sn1 1.0 0.1387127 0.1387127 0.1387127 1.0000\n Sn Sn2 1.0 0.87453053 0.8745305300000001 0.87453053 1.0000\n Sn Sn3 1.0 0.37485469 0.37485469 0.37485469 1.0000\n Sn Sn4 1.0 0.63833921 0.63833921 0.63833921 1.0000\n Sn Sn5 1.0 0.59302939 0.25451959 0.9171528100000002 1.0000\n Sn Sn6 1.0 0.25451959 0.9171528100000002 0.59302939 1.0000\n Sn Sn7 1.0 0.91715281 0.59302939 0.25451959 1.0000\n Sn Sn8 1.0 0.41655319 0.75461112 0.09262616 1.0000\n Sn Sn9 1.0 0.75461112 0.09262616000000001 0.4165531899999999 1.0000\n Sn Sn10 1.0 0.09262616000000003 0.41655319000000013 0.75461112 1.0000\n Sn Sn11 1.0 0.03727430559999999 0.37587762839999994 0.4751707876 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e928947b-1cc8-49a1-a1a5-4c5fb412e247", "mp_id": "mp-1174883", "action_prompt": "Insert a O atom in the line between atoms at indices 5 and 3, and the inserted atom must be 2.36 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 5.09190036\n_cell_length_b 5.09190036\n_cell_length_c 18.027240309999996\n_cell_angle_alpha 83.42724665\n_cell_angle_beta 83.42724665\n_cell_angle_gamma 32.693356099999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2861450000000003 0.28614499999999987 0.919307 1.0000\n Li Li2 1.0 0.8678530000000003 0.8678529999999998 0.793666 1.0000\n Li Li3 1.0 0.43001500000000004 0.4300149999999999 0.648752 1.0000\n Li Li4 1.0 0.006342000000000014 0.006341999999999993 0.501082 1.0000\n Li Li5 1.0 0.5697250000000001 0.569725 0.361778 1.0000\n Li Li6 1.0 0.13925400000000002 0.139254 0.212148 1.0000\n Li Li7 1.0 0.710361 0.7103609999999999 0.064711 1.0000\n Li Li8 1.0 0.568522 0.568522 0.857197 1.0000\n Mn Mn1 1.0 0.9920119999999998 0.9920119999999998 0.991492 1.0000\n Mn Mn2 1.0 0.859813 0.8598129999999999 0.286209 1.0000\n Co Co1 1.0 0.149853 0.14985299999999996 0.727683 1.0000\n Co Co2 1.0 0.7137920000000002 0.7137919999999996 0.574494 1.0000\n Co Co3 1.0 0.29117099999999996 0.2911709999999999 0.43303800000000015 1.0000\n Co Co4 1.0 0.4208790000000002 0.4208789999999999 0.137465 1.0000\n O O1 1.0 0.36404200000000003 0.364042 0.028508 1.0000\n O O2 1.0 0.931245 0.931245 0.899952 1.0000\n O O3 1.0 0.5147010000000001 0.5147009999999999 0.745578 1.0000\n O O4 1.0 0.09107899999999998 0.09107900000000001 0.60377 1.0000\n O O5 1.0 0.6561420000000001 0.6561419999999999 0.474172 1.0000\n O O6 1.0 0.22894600000000004 0.228946 0.321596 1.0000\n O O7 1.0 0.794138 0.794138 0.17004800000000006 1.0000\n O O8 1.0 0.21995400000000007 0.21995399999999998 0.813788 1.0000\n O O9 1.0 0.7709559999999999 0.770956 0.669964 1.0000\n O O10 1.0 0.33908399999999994 0.339084 0.542865 1.0000\n O O11 1.0 0.9277410000000005 0.927741 0.39970900000000004 1.0000\n O O12 1.0 0.4886059999999998 0.48860599999999993 0.250525 1.0000\n O O13 1.0 0.046244999999999994 0.046245 0.102402 1.0000\n O O14 1.0 0.621383 0.621383 0.9681000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O15\n_chemical_formula_sum \"Li8 Mn2 Co4 O15\"\n_cell_length_a 5.09190036\n_cell_length_b 5.09190036\n_cell_length_c 18.027240309999996\n_cell_angle_alpha 83.42724665\n_cell_angle_beta 83.42724665\n_cell_angle_gamma 32.693356099999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2861450000000003 0.28614499999999987 0.919307 1.0000\n Li Li2 1.0 0.8678530000000003 0.8678529999999998 0.793666 1.0000\n Li Li3 1.0 0.43001500000000004 0.4300149999999999 0.648752 1.0000\n Li Li4 1.0 0.006342000000000014 0.006341999999999993 0.501082 1.0000\n Li Li5 1.0 0.5697250000000001 0.569725 0.361778 1.0000\n Li Li6 1.0 0.13925400000000002 0.139254 0.212148 1.0000\n Li Li7 1.0 0.710361 0.7103609999999999 0.064711 1.0000\n Li Li8 1.0 0.568522 0.568522 0.857197 1.0000\n Mn Mn1 1.0 0.9920119999999998 0.9920119999999998 0.991492 1.0000\n Mn Mn2 1.0 0.859813 0.8598129999999999 0.286209 1.0000\n Co Co1 1.0 0.149853 0.14985299999999996 0.727683 1.0000\n Co Co2 1.0 0.7137920000000002 0.7137919999999996 0.574494 1.0000\n Co Co3 1.0 0.29117099999999996 0.2911709999999999 0.43303800000000015 1.0000\n Co Co4 1.0 0.4208790000000002 0.4208789999999999 0.137465 1.0000\n O O1 1.0 0.36404200000000003 0.364042 0.028508 1.0000\n O O2 1.0 0.931245 0.931245 0.899952 1.0000\n O O3 1.0 0.5147010000000001 0.5147009999999999 0.745578 1.0000\n O O4 1.0 0.09107899999999998 0.09107900000000001 0.60377 1.0000\n O O5 1.0 0.6561420000000001 0.6561419999999999 0.474172 1.0000\n O O6 1.0 0.22894600000000004 0.228946 0.321596 1.0000\n O O7 1.0 0.794138 0.794138 0.17004800000000006 1.0000\n O O8 1.0 0.21995400000000007 0.21995399999999998 0.813788 1.0000\n O O9 1.0 0.7709559999999999 0.770956 0.669964 1.0000\n O O10 1.0 0.33908399999999994 0.339084 0.542865 1.0000\n O O11 1.0 0.9277410000000005 0.927741 0.39970900000000004 1.0000\n O O12 1.0 0.4886059999999998 0.48860599999999993 0.250525 1.0000\n O O13 1.0 0.046244999999999994 0.046245 0.102402 1.0000\n O O14 1.0 0.621383 0.621383 0.9681000000000001 1.0000\n O O15 1.0 0.07904486399999999 0.07904486399999999 0.34303510200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e99726f-9ded-42c1-b025-e896acec7cc0", "mp_id": "mp-1106406", "action_prompt": "Insert a Zn atom in the line between atoms at indices 2 and 10, and the inserted atom must be 2.57 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Sn2S10\n_chemical_formula_sum \"Ce4 Sn2 S10\"\n_cell_length_a 3.93351799\n_cell_length_b 7.87728947\n_cell_length_c 11.4720556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.54589414 0.17255747 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.45410586 0.82744253 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.95410586 0.67255747 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.04589414 0.32744253 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S3 1.0 0.0 0.83573805 0.19622839 1.0000\n S S4 1.0 0.0 0.16426195 0.80377161 1.0000\n S S5 1.0 0.0 0.66426195 0.69622839 1.0000\n S S6 1.0 0.0 0.33573805 0.30377161 1.0000\n S S7 1.0 0.49999999999999994 0.67620366 0.41440486 1.0000\n S S8 1.0 0.49999999999999994 0.32379633999999985 0.58559514 1.0000\n S S9 1.0 0.49999999999999994 0.82379634 0.9144048599999999 1.0000\n S S10 1.0 0.49999999999999994 0.17620366 0.08559514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Sn2S10Zn\n_chemical_formula_sum \"Ce4 Sn2 S10 Zn1\"\n_cell_length_a 3.93351799\n_cell_length_b 7.87728947\n_cell_length_c 11.4720556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.49999999999999994 0.54589414 0.17255747 1.0000\n Ce Ce2 1.0 0.49999999999999994 0.45410586 0.82744253 1.0000\n Ce Ce3 1.0 0.49999999999999994 0.95410586 0.67255747 1.0000\n Ce Ce4 1.0 0.49999999999999994 0.04589414 0.32744253 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S3 1.0 0.0 0.83573805 0.19622839 1.0000\n S S4 1.0 0.0 0.16426195 0.80377161 1.0000\n S S5 1.0 0.0 0.66426195 0.69622839 1.0000\n S S6 1.0 0.0 0.33573805 0.30377161 1.0000\n S S7 1.0 0.49999999999999994 0.67620366 0.41440486 1.0000\n S S8 1.0 0.49999999999999994 0.32379633999999985 0.58559514 1.0000\n S S9 1.0 0.49999999999999994 0.82379634 0.9144048599999999 1.0000\n S S10 1.0 0.49999999999999994 0.17620366 0.08559514 1.0000\n Zn Zn1 1.0 0.07600000000000001 0.70831822432 0.69263041016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3403764f-6576-4614-91b0-7774eab4bb80", "mp_id": "mp-541006", "action_prompt": "Insert a Mc atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.49 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Tl4V4O16\n_chemical_formula_sum \"Ba4 Tl4 V4 O16\"\n_cell_length_a 6.013787\n_cell_length_b 8.022234\n_cell_length_c 10.631409\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7499999999999998 0.495911 0.702152 1.0000\n Ba Ba2 1.0 0.25 0.504089 0.297848 1.0000\n Ba Ba3 1.0 0.7499999999999998 0.995911 0.7978479999999998 1.0000\n Ba Ba4 1.0 0.25 0.004089 0.20215199999999997 1.0000\n Tl Tl1 1.0 0.7499999999999998 0.671397 0.072625 1.0000\n Tl Tl2 1.0 0.25 0.328603 0.9273749999999997 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.1713969999999999 0.427375 1.0000\n Tl Tl4 1.0 0.25 0.828603 0.572625 1.0000\n V V1 1.0 0.7499999999999998 0.222238 0.08026099999999997 1.0000\n V V2 1.0 0.25 0.777762 0.9197389999999999 1.0000\n V V3 1.0 0.7499999999999998 0.722238 0.419739 1.0000\n V V4 1.0 0.25 0.277762 0.5802609999999999 1.0000\n O O1 1.0 0.7499999999999998 0.794997 0.5754849999999999 1.0000\n O O2 1.0 0.25 0.205003 0.424515 1.0000\n O O3 1.0 0.7499999999999998 0.294997 0.924515 1.0000\n O O4 1.0 0.25 0.705003 0.075485 1.0000\n O O5 1.0 0.7499999999999998 0.505578 0.42680499999999993 1.0000\n O O6 1.0 0.25 0.4944219999999998 0.573195 1.0000\n O O7 1.0 0.7499999999999998 0.005577999999999997 0.073195 1.0000\n O O8 1.0 0.25 0.994422 0.9268049999999999 1.0000\n O O9 1.0 0.507219 0.7877199999999996 0.343767 1.0000\n O O10 1.0 0.007219 0.21228 0.656233 1.0000\n O O11 1.0 0.992781 0.28772 0.156233 1.0000\n O O12 1.0 0.492781 0.71228 0.8437669999999998 1.0000\n O O13 1.0 0.492781 0.21228 0.656233 1.0000\n O O14 1.0 0.992781 0.7877199999999996 0.343767 1.0000\n O O15 1.0 0.007219 0.71228 0.8437669999999998 1.0000\n O O16 1.0 0.507219 0.28772 0.156233 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Tl4V4O16Mc\n_chemical_formula_sum \"Ba4 Tl4 V4 O16 Mc1\"\n_cell_length_a 6.013787\n_cell_length_b 8.022234\n_cell_length_c 10.631409\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7499999999999998 0.495911 0.702152 1.0000\n Ba Ba2 1.0 0.25 0.504089 0.297848 1.0000\n Ba Ba3 1.0 0.7499999999999998 0.995911 0.7978479999999998 1.0000\n Ba Ba4 1.0 0.25 0.004089 0.20215199999999997 1.0000\n Tl Tl1 1.0 0.7499999999999998 0.671397 0.072625 1.0000\n Tl Tl2 1.0 0.25 0.328603 0.9273749999999997 1.0000\n Tl Tl3 1.0 0.7499999999999998 0.1713969999999999 0.427375 1.0000\n Tl Tl4 1.0 0.25 0.828603 0.572625 1.0000\n V V1 1.0 0.7499999999999998 0.222238 0.08026099999999997 1.0000\n V V2 1.0 0.25 0.777762 0.9197389999999999 1.0000\n V V3 1.0 0.7499999999999998 0.722238 0.419739 1.0000\n V V4 1.0 0.25 0.277762 0.5802609999999999 1.0000\n O O1 1.0 0.7499999999999998 0.794997 0.5754849999999999 1.0000\n O O2 1.0 0.25 0.205003 0.424515 1.0000\n O O3 1.0 0.7499999999999998 0.294997 0.924515 1.0000\n O O4 1.0 0.25 0.705003 0.075485 1.0000\n O O5 1.0 0.7499999999999998 0.505578 0.42680499999999993 1.0000\n O O6 1.0 0.25 0.4944219999999998 0.573195 1.0000\n O O7 1.0 0.7499999999999998 0.005577999999999997 0.073195 1.0000\n O O8 1.0 0.25 0.994422 0.9268049999999999 1.0000\n O O9 1.0 0.507219 0.7877199999999996 0.343767 1.0000\n O O10 1.0 0.007219 0.21228 0.656233 1.0000\n O O11 1.0 0.992781 0.28772 0.156233 1.0000\n O O12 1.0 0.492781 0.71228 0.8437669999999998 1.0000\n O O13 1.0 0.492781 0.21228 0.656233 1.0000\n O O14 1.0 0.992781 0.7877199999999996 0.343767 1.0000\n O O15 1.0 0.007219 0.71228 0.8437669999999998 1.0000\n O O16 1.0 0.507219 0.28772 0.156233 1.0000\n Mc Mc1 1.0 0.7499999999999998 0.35489699999999996 0.29718174999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "485fc3a3-2009-489a-b5e2-8ee2ad689748", "mp_id": "mp-1211876", "action_prompt": "Insert a Fm atom in the line between atoms at indices 72 and 68, and the inserted atom must be 2.57 angstrom from atom at 72 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Hf24C4Cl60\n_chemical_formula_sum \"K4 Hf24 C4 Cl60\"\n_cell_length_a 9.739911\n_cell_length_b 13.94139\n_cell_length_c 18.577338\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.830688 0.24742 0.75 1.0000\n K K2 1.0 0.169312 0.75258 0.25 1.0000\n K K3 1.0 0.830688 0.75258 0.75 1.0000\n K K4 1.0 0.169312 0.24742 0.25 1.0000\n Hf Hf1 1.0 0.11542099999999998 0.4999999999999998 0.75 1.0000\n Hf Hf2 1.0 0.8845789999999999 0.4999999999999998 0.25 1.0000\n Hf Hf3 1.0 0.080442 0.0 0.112498 1.0000\n Hf Hf4 1.0 0.9195579999999999 0.0 0.8875020000000001 1.0000\n Hf Hf5 1.0 0.080442 0.0 0.387502 1.0000\n Hf Hf6 1.0 0.9195579999999999 0.0 0.612498 1.0000\n Hf Hf7 1.0 0.342277 0.384968 0.663442 1.0000\n Hf Hf8 1.0 0.6577229999999998 0.6150319999999999 0.336558 1.0000\n Hf Hf9 1.0 0.342277 0.6150319999999999 0.836558 1.0000\n Hf Hf10 1.0 0.6577229999999998 0.384968 0.336558 1.0000\n Hf Hf11 1.0 0.6577229999999998 0.384968 0.163442 1.0000\n Hf Hf12 1.0 0.342277 0.6150319999999999 0.663442 1.0000\n Hf Hf13 1.0 0.6577229999999998 0.6150319999999999 0.163442 1.0000\n Hf Hf14 1.0 0.342277 0.384968 0.836558 1.0000\n Hf Hf15 1.0 0.571435 0.4999999999999998 0.75 1.0000\n Hf Hf16 1.0 0.4285649999999999 0.4999999999999998 0.25 1.0000\n Hf Hf17 1.0 0.155342 0.11472199999999998 0.529459 1.0000\n Hf Hf18 1.0 0.844658 0.8852779999999997 0.470541 1.0000\n Hf Hf19 1.0 0.155342 0.8852779999999997 0.970541 1.0000\n Hf Hf20 1.0 0.844658 0.11472199999999998 0.470541 1.0000\n Hf Hf21 1.0 0.844658 0.11472199999999998 0.029459 1.0000\n Hf Hf22 1.0 0.155342 0.8852779999999997 0.529459 1.0000\n Hf Hf23 1.0 0.844658 0.8852779999999997 0.029459 1.0000\n Hf Hf24 1.0 0.155342 0.11472199999999998 0.970541 1.0000\n C C1 1.0 0.0 0.0 0.4999999999999999 1.0000\n C C2 1.0 0.0 0.0 0.0 1.0000\n C C3 1.0 0.34384 0.4999999999999998 0.75 1.0000\n C C4 1.0 0.6561599999999997 0.4999999999999998 0.25 1.0000\n Cl Cl1 1.0 0.816639 0.0 0.75 1.0000\n Cl Cl2 1.0 0.183361 0.0 0.25 1.0000\n Cl Cl3 1.0 0.8425449999999999 0.4999999999999998 0.75 1.0000\n Cl Cl4 1.0 0.157455 0.4999999999999998 0.25 1.0000\n Cl Cl5 1.0 0.3419959999999999 0.4999999999999998 0.559458 1.0000\n Cl Cl6 1.0 0.6580039999999998 0.4999999999999998 0.440542 1.0000\n Cl Cl7 1.0 0.3419959999999999 0.4999999999999998 0.9405419999999999 1.0000\n Cl Cl8 1.0 0.6580039999999998 0.4999999999999998 0.05945799999999999 1.0000\n Cl Cl9 1.0 0.0 0.252738 0.4999999999999999 1.0000\n Cl Cl10 1.0 0.0 0.7472619999999996 0.4999999999999999 1.0000\n Cl Cl11 1.0 0.0 0.7472619999999996 0.0 1.0000\n Cl Cl12 1.0 0.0 0.252738 0.0 1.0000\n Cl Cl13 1.0 0.350015 0.246561 0.75 1.0000\n Cl Cl14 1.0 0.6499849999999999 0.753439 0.25 1.0000\n Cl Cl15 1.0 0.350015 0.753439 0.75 1.0000\n Cl Cl16 1.0 0.6499849999999999 0.246561 0.25 1.0000\n Cl Cl17 1.0 0.33869299999999997 0.24935 0.56298 1.0000\n Cl Cl18 1.0 0.6613069999999998 0.7506499999999999 0.43702 1.0000\n Cl Cl19 1.0 0.33869299999999997 0.7506499999999999 0.93702 1.0000\n Cl Cl20 1.0 0.6613069999999998 0.24935 0.43702 1.0000\n Cl Cl21 1.0 0.6613069999999998 0.24935 0.06298 1.0000\n Cl Cl22 1.0 0.33869299999999997 0.7506499999999999 0.56298 1.0000\n Cl Cl23 1.0 0.6613069999999998 0.7506499999999999 0.06298 1.0000\n Cl Cl24 1.0 0.33869299999999997 0.24935 0.93702 1.0000\n Cl Cl25 1.0 0.081424 0.12475999999999997 0.658782 1.0000\n Cl Cl26 1.0 0.9185759999999998 0.87524 0.341218 1.0000\n Cl Cl27 1.0 0.081424 0.87524 0.841218 1.0000\n Cl Cl28 1.0 0.9185759999999998 0.12475999999999997 0.341218 1.0000\n Cl Cl29 1.0 0.9185759999999998 0.12475999999999997 0.158782 1.0000\n Cl Cl30 1.0 0.081424 0.87524 0.658782 1.0000\n Cl Cl31 1.0 0.9185759999999998 0.87524 0.158782 1.0000\n Cl Cl32 1.0 0.081424 0.12475999999999997 0.841218 1.0000\n Cl Cl33 1.0 0.084532 0.3747129999999999 0.655076 1.0000\n Cl Cl34 1.0 0.9154679999999998 0.625287 0.344924 1.0000\n Cl Cl35 1.0 0.084532 0.625287 0.844924 1.0000\n Cl Cl36 1.0 0.9154679999999998 0.3747129999999999 0.344924 1.0000\n Cl Cl37 1.0 0.9154679999999998 0.3747129999999999 0.155076 1.0000\n Cl Cl38 1.0 0.084532 0.625287 0.655076 1.0000\n Cl Cl39 1.0 0.9154679999999998 0.625287 0.155076 1.0000\n Cl Cl40 1.0 0.084532 0.3747129999999999 0.844924 1.0000\n Cl Cl41 1.0 0.34160299999999993 0.0 0.565679 1.0000\n Cl Cl42 1.0 0.6583969999999998 0.0 0.43432099999999996 1.0000\n Cl Cl43 1.0 0.34160299999999993 0.0 0.9343209999999998 1.0000\n Cl Cl44 1.0 0.6583969999999998 0.0 0.065679 1.0000\n Cl Cl45 1.0 0.601029 0.373797 0.653658 1.0000\n Cl Cl46 1.0 0.398971 0.626203 0.346342 1.0000\n Cl Cl47 1.0 0.601029 0.626203 0.846342 1.0000\n Cl Cl48 1.0 0.398971 0.373797 0.346342 1.0000\n Cl Cl49 1.0 0.398971 0.373797 0.153658 1.0000\n Cl Cl50 1.0 0.601029 0.626203 0.653658 1.0000\n Cl Cl51 1.0 0.398971 0.626203 0.153658 1.0000\n Cl Cl52 1.0 0.601029 0.373797 0.846342 1.0000\n Cl Cl53 1.0 0.261243 0.127082 0.09484 1.0000\n Cl Cl54 1.0 0.738757 0.8729179999999999 0.9051600000000001 1.0000\n Cl Cl55 1.0 0.261243 0.8729179999999999 0.40516 1.0000\n Cl Cl56 1.0 0.738757 0.127082 0.9051600000000001 1.0000\n Cl Cl57 1.0 0.738757 0.127082 0.59484 1.0000\n Cl Cl58 1.0 0.261243 0.8729179999999999 0.09484 1.0000\n Cl Cl59 1.0 0.738757 0.8729179999999999 0.59484 1.0000\n Cl Cl60 1.0 0.261243 0.127082 0.40516 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Hf24C4Cl60Fm\n_chemical_formula_sum \"K4 Hf24 C4 Cl60 Fm1\"\n_cell_length_a 9.739911\n_cell_length_b 13.94139\n_cell_length_c 18.577338\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.830688 0.24742 0.75 1.0000\n K K2 1.0 0.169312 0.75258 0.25 1.0000\n K K3 1.0 0.830688 0.75258 0.75 1.0000\n K K4 1.0 0.169312 0.24742 0.25 1.0000\n Hf Hf1 1.0 0.11542099999999998 0.4999999999999998 0.75 1.0000\n Hf Hf2 1.0 0.8845789999999999 0.4999999999999998 0.25 1.0000\n Hf Hf3 1.0 0.080442 0.0 0.112498 1.0000\n Hf Hf4 1.0 0.9195579999999999 0.0 0.8875020000000001 1.0000\n Hf Hf5 1.0 0.080442 0.0 0.387502 1.0000\n Hf Hf6 1.0 0.9195579999999999 0.0 0.612498 1.0000\n Hf Hf7 1.0 0.342277 0.384968 0.663442 1.0000\n Hf Hf8 1.0 0.6577229999999998 0.6150319999999999 0.336558 1.0000\n Hf Hf9 1.0 0.342277 0.6150319999999999 0.836558 1.0000\n Hf Hf10 1.0 0.6577229999999998 0.384968 0.336558 1.0000\n Hf Hf11 1.0 0.6577229999999998 0.384968 0.163442 1.0000\n Hf Hf12 1.0 0.342277 0.6150319999999999 0.663442 1.0000\n Hf Hf13 1.0 0.6577229999999998 0.6150319999999999 0.163442 1.0000\n Hf Hf14 1.0 0.342277 0.384968 0.836558 1.0000\n Hf Hf15 1.0 0.571435 0.4999999999999998 0.75 1.0000\n Hf Hf16 1.0 0.4285649999999999 0.4999999999999998 0.25 1.0000\n Hf Hf17 1.0 0.155342 0.11472199999999998 0.529459 1.0000\n Hf Hf18 1.0 0.844658 0.8852779999999997 0.470541 1.0000\n Hf Hf19 1.0 0.155342 0.8852779999999997 0.970541 1.0000\n Hf Hf20 1.0 0.844658 0.11472199999999998 0.470541 1.0000\n Hf Hf21 1.0 0.844658 0.11472199999999998 0.029459 1.0000\n Hf Hf22 1.0 0.155342 0.8852779999999997 0.529459 1.0000\n Hf Hf23 1.0 0.844658 0.8852779999999997 0.029459 1.0000\n Hf Hf24 1.0 0.155342 0.11472199999999998 0.970541 1.0000\n C C1 1.0 0.0 0.0 0.4999999999999999 1.0000\n C C2 1.0 0.0 0.0 0.0 1.0000\n C C3 1.0 0.34384 0.4999999999999998 0.75 1.0000\n C C4 1.0 0.6561599999999997 0.4999999999999998 0.25 1.0000\n Cl Cl1 1.0 0.816639 0.0 0.75 1.0000\n Cl Cl2 1.0 0.183361 0.0 0.25 1.0000\n Cl Cl3 1.0 0.8425449999999999 0.4999999999999998 0.75 1.0000\n Cl Cl4 1.0 0.157455 0.4999999999999998 0.25 1.0000\n Cl Cl5 1.0 0.3419959999999999 0.4999999999999998 0.559458 1.0000\n Cl Cl6 1.0 0.6580039999999998 0.4999999999999998 0.440542 1.0000\n Cl Cl7 1.0 0.3419959999999999 0.4999999999999998 0.9405419999999999 1.0000\n Cl Cl8 1.0 0.6580039999999998 0.4999999999999998 0.05945799999999999 1.0000\n Cl Cl9 1.0 0.0 0.252738 0.4999999999999999 1.0000\n Cl Cl10 1.0 0.0 0.7472619999999996 0.4999999999999999 1.0000\n Cl Cl11 1.0 0.0 0.7472619999999996 0.0 1.0000\n Cl Cl12 1.0 0.0 0.252738 0.0 1.0000\n Cl Cl13 1.0 0.350015 0.246561 0.75 1.0000\n Cl Cl14 1.0 0.6499849999999999 0.753439 0.25 1.0000\n Cl Cl15 1.0 0.350015 0.753439 0.75 1.0000\n Cl Cl16 1.0 0.6499849999999999 0.246561 0.25 1.0000\n Cl Cl17 1.0 0.33869299999999997 0.24935 0.56298 1.0000\n Cl Cl18 1.0 0.6613069999999998 0.7506499999999999 0.43702 1.0000\n Cl Cl19 1.0 0.33869299999999997 0.7506499999999999 0.93702 1.0000\n Cl Cl20 1.0 0.6613069999999998 0.24935 0.43702 1.0000\n Cl Cl21 1.0 0.6613069999999998 0.24935 0.06298 1.0000\n Cl Cl22 1.0 0.33869299999999997 0.7506499999999999 0.56298 1.0000\n Cl Cl23 1.0 0.6613069999999998 0.7506499999999999 0.06298 1.0000\n Cl Cl24 1.0 0.33869299999999997 0.24935 0.93702 1.0000\n Cl Cl25 1.0 0.081424 0.12475999999999997 0.658782 1.0000\n Cl Cl26 1.0 0.9185759999999998 0.87524 0.341218 1.0000\n Cl Cl27 1.0 0.081424 0.87524 0.841218 1.0000\n Cl Cl28 1.0 0.9185759999999998 0.12475999999999997 0.341218 1.0000\n Cl Cl29 1.0 0.9185759999999998 0.12475999999999997 0.158782 1.0000\n Cl Cl30 1.0 0.081424 0.87524 0.658782 1.0000\n Cl Cl31 1.0 0.9185759999999998 0.87524 0.158782 1.0000\n Cl Cl32 1.0 0.081424 0.12475999999999997 0.841218 1.0000\n Cl Cl33 1.0 0.084532 0.3747129999999999 0.655076 1.0000\n Cl Cl34 1.0 0.9154679999999998 0.625287 0.344924 1.0000\n Cl Cl35 1.0 0.084532 0.625287 0.844924 1.0000\n Cl Cl36 1.0 0.9154679999999998 0.3747129999999999 0.344924 1.0000\n Cl Cl37 1.0 0.9154679999999998 0.3747129999999999 0.155076 1.0000\n Cl Cl38 1.0 0.084532 0.625287 0.655076 1.0000\n Cl Cl39 1.0 0.9154679999999998 0.625287 0.155076 1.0000\n Cl Cl40 1.0 0.084532 0.3747129999999999 0.844924 1.0000\n Cl Cl41 1.0 0.34160299999999993 0.0 0.565679 1.0000\n Cl Cl42 1.0 0.6583969999999998 0.0 0.43432099999999996 1.0000\n Cl Cl43 1.0 0.34160299999999993 0.0 0.9343209999999998 1.0000\n Cl Cl44 1.0 0.6583969999999998 0.0 0.065679 1.0000\n Cl Cl45 1.0 0.601029 0.373797 0.653658 1.0000\n Cl Cl46 1.0 0.398971 0.626203 0.346342 1.0000\n Cl Cl47 1.0 0.601029 0.626203 0.846342 1.0000\n Cl Cl48 1.0 0.398971 0.373797 0.346342 1.0000\n Cl Cl49 1.0 0.398971 0.373797 0.153658 1.0000\n Cl Cl50 1.0 0.601029 0.626203 0.653658 1.0000\n Cl Cl51 1.0 0.398971 0.626203 0.153658 1.0000\n Cl Cl52 1.0 0.601029 0.373797 0.846342 1.0000\n Cl Cl53 1.0 0.261243 0.127082 0.09484 1.0000\n Cl Cl54 1.0 0.738757 0.8729179999999999 0.9051600000000001 1.0000\n Cl Cl55 1.0 0.261243 0.8729179999999999 0.40516 1.0000\n Cl Cl56 1.0 0.738757 0.127082 0.9051600000000001 1.0000\n Cl Cl57 1.0 0.738757 0.127082 0.59484 1.0000\n Cl Cl58 1.0 0.261243 0.8729179999999999 0.09484 1.0000\n Cl Cl59 1.0 0.738757 0.8729179999999999 0.59484 1.0000\n Cl Cl60 1.0 0.261243 0.127082 0.40516 1.0000\n Fm Fm1 1.0 0.4781828699999998 0.08918169399999998 0.467955486 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a12f8c1-5fe7-41db-a793-0ffc19c64669", "mp_id": "mp-2232781", "action_prompt": "Insert a Dy atom in the line between atoms at indices 10 and 0, and the inserted atom must be 2.88 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2Dy\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2 Dy1\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n Dy Dy1 1.0 0.27415770264 0.5736972793399999 0.5199876363800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6fddc3d0-4776-4657-a0fd-4ab3e068f97b", "mp_id": "mp-1211275", "action_prompt": "Insert a I atom in the line between atoms at indices 1 and 5, and the inserted atom must be 4.20 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg3Si4O12\n_chemical_formula_sum \"K1 Mg3 Si4 O12\"\n_cell_length_a 5.31933259\n_cell_length_b 5.31933259\n_cell_length_c 10.37244294\n_cell_angle_alpha 85.73575754\n_cell_angle_beta 85.73575754\n_cell_angle_gamma 120.82269515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8343670000000005 0.16563300000000003 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.16563299999999995 0.834367 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n Si Si1 1.0 0.592187 0.258112 0.229635 1.0000\n Si Si2 1.0 0.4078129999999999 0.7418879999999999 0.770365 1.0000\n Si Si3 1.0 0.7418880000000002 0.4078129999999999 0.770365 1.0000\n Si Si4 1.0 0.258112 0.592187 0.229635 1.0000\n O O1 1.0 0.46912500000000007 0.469125 0.170063 1.0000\n O O2 1.0 0.530875 0.530875 0.829937 1.0000\n O O3 1.0 0.8716490000000002 0.871649 0.4077819999999999 1.0000\n O O4 1.0 0.12835099999999994 0.12835099999999994 0.5922180000000001 1.0000\n O O5 1.0 0.41832500000000006 0.9442099999999999 0.165243 1.0000\n O O6 1.0 0.581675 0.05578999999999993 0.8347570000000001 1.0000\n O O7 1.0 0.05578999999999994 0.5816749999999999 0.8347570000000001 1.0000\n O O8 1.0 0.94421 0.418325 0.165243 1.0000\n O O9 1.0 0.552508 0.2121999999999999 0.385899 1.0000\n O O10 1.0 0.447492 0.7878 0.614101 1.0000\n O O11 1.0 0.7878 0.44749199999999995 0.614101 1.0000\n O O12 1.0 0.21220000000000006 0.552508 0.385899 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg3Si4O12I\n_chemical_formula_sum \"K1 Mg3 Si4 O12 I1\"\n_cell_length_a 5.31933259\n_cell_length_b 5.31933259\n_cell_length_c 10.37244294\n_cell_angle_alpha 85.73575754\n_cell_angle_beta 85.73575754\n_cell_angle_gamma 120.82269515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8343670000000005 0.16563300000000003 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.16563299999999995 0.834367 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.5000000000000001 0.49999999999999994 1.0000\n Si Si1 1.0 0.592187 0.258112 0.229635 1.0000\n Si Si2 1.0 0.4078129999999999 0.7418879999999999 0.770365 1.0000\n Si Si3 1.0 0.7418880000000002 0.4078129999999999 0.770365 1.0000\n Si Si4 1.0 0.258112 0.592187 0.229635 1.0000\n O O1 1.0 0.46912500000000007 0.469125 0.170063 1.0000\n O O2 1.0 0.530875 0.530875 0.829937 1.0000\n O O3 1.0 0.8716490000000002 0.871649 0.4077819999999999 1.0000\n O O4 1.0 0.12835099999999994 0.12835099999999994 0.5922180000000001 1.0000\n O O5 1.0 0.41832500000000006 0.9442099999999999 0.165243 1.0000\n O O6 1.0 0.581675 0.05578999999999993 0.8347570000000001 1.0000\n O O7 1.0 0.05578999999999994 0.5816749999999999 0.8347570000000001 1.0000\n O O8 1.0 0.94421 0.418325 0.165243 1.0000\n O O9 1.0 0.552508 0.2121999999999999 0.385899 1.0000\n O O10 1.0 0.447492 0.7878 0.614101 1.0000\n O O11 1.0 0.7878 0.44749199999999995 0.614101 1.0000\n O O12 1.0 0.21220000000000006 0.552508 0.385899 1.0000\n I I1 1.0 0.506346974 0.6087730949999999 0.707910685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98f7a813-2e40-40ba-9003-5fcdf0659608", "mp_id": "mp-568136", "action_prompt": "Insert a O atom in the line between atoms at indices 22 and 0, and the inserted atom must be 0.69 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6V6Br18\n_chemical_formula_sum \"Rb6 V6 Br18\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6V6Br18O\n_chemical_formula_sum \"Rb6 V6 Br18 O1\"\n_cell_length_a 12.89200448\n_cell_length_b 12.891954179999999\n_cell_length_c 6.45834038\n_cell_angle_alpha 90.00080995\n_cell_angle_beta 89.99957499999998\n_cell_angle_gamma 119.99995016000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.9999906800000001 0.33222396 0.74999606 1.0000\n Rb Rb2 1.0 0.33223419 0.33222384 0.24999713 1.0000\n Rb Rb3 1.0 0.6677749099999999 0.66776459 0.7499962 1.0000\n Rb Rb4 1.0 0.99999073 0.66776459 0.24999735000000003 1.0000\n Rb Rb5 1.0 0.33223426 8.170000000000001e-06 0.7499964700000002 1.0000\n Rb Rb6 1.0 0.66777483 8.18e-06 0.24999704 1.0000\n V V1 1.0 0.33333357 0.66666669 0.52700008 1.0000\n V V2 1.0 0.6666663700000001 0.33333057 0.47298429 1.0000\n V V3 1.0 4.899999999936012e-07 0.99999952 0.9999982500000002 1.0000\n V V4 1.0 2.900000000355808e-07 0.99999936 0.49999562000000014 1.0000\n V V5 1.0 0.66666717 0.33333096 0.97298943 1.0000\n V V6 1.0 0.33333309 0.66666607 0.02700437 1.0000\n Br Br1 1.0 0.8293579700000001 0.49558464 0.7222735900000001 1.0000\n Br Br2 1.0 0.33379596 0.5044266 0.77772617 1.0000\n Br Br3 1.0 0.1706308699999999 0.66620332 0.77772628 1.0000\n Br Br4 1.0 0.82936392 0.33378833 0.22229316 1.0000\n Br Br5 1.0 0.17063143000000003 0.50442618 0.27772798000000004 1.0000\n Br Br6 1.0 0.16280118 3.84e-06 0.24999793000000003 1.0000\n Br Br7 1.0 0.3337956500000001 0.82936832 0.27772751 1.0000\n Br Br8 1.0 0.49557364000000004 0.82936832 0.77772687 1.0000\n Br Br9 1.0 0.66620825 0.170633 0.7222911700000001 1.0000\n Br Br10 1.0 0.66622959 0.49558403 0.22227626000000006 1.0000\n Br Br11 1.0 0.99999513 0.16279532 0.24999799 1.0000\n Br Br12 1.0 0.16280176 0.16279583 0.7499965700000001 1.0000\n Br Br13 1.0 0.83720463 4.0200000000000005e-06 0.7499967000000001 1.0000\n Br Br14 1.0 0.9999950399999998 0.8371984599999999 0.74999667 1.0000\n Br Br15 1.0 0.83720424 0.8371982 0.24999809000000006 1.0000\n Br Br16 1.0 0.50441256 0.1706411 0.2222769900000001 1.0000\n Br Br17 1.0 0.4955729799999999 0.66620314 0.27772731 1.0000\n Br Br18 1.0 0.5044266 0.33378885 0.7222914600000002 1.0000\n O O1 1.0 0.99999434235 0.19278418928 0.33849764838999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a6b4ee2-d9f0-4005-8743-2cdb653f514f", "mp_id": "mp-765621", "action_prompt": "Insert a Bh atom in the line between atoms at indices 2 and 16, and the inserted atom must be 3.28 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4F20\n_chemical_formula_sum \"V4 F20\"\n_cell_length_a 13.05659519\n_cell_length_b 5.37688666\n_cell_length_c 4.87872772\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.15526134 0.64345561 0.43845559999999995 1.0000\n V V2 1.0 0.34473866 0.35654439 0.9384556 1.0000\n V V3 1.0 0.65526134 0.85654439 0.5615444 1.0000\n V V4 1.0 0.84473866 0.14345561 0.06154439999999999 1.0000\n F F1 1.0 0.0806123 0.65060249 0.14727433999999998 1.0000\n F F2 1.0 0.08279521 0.84173418 0.63037505 1.0000\n F F3 1.0 0.10182157999999998 0.36675681 0.5558101 1.0000\n F F4 1.0 0.24748193 0.40542129000000005 0.22943797 1.0000\n F F5 1.0 0.24233419999999994 0.8639504800000001 0.32040125 1.0000\n F F6 1.0 0.2576658 0.13604952 0.8204012499999999 1.0000\n F F7 1.0 0.25251807 0.5945787100000001 0.72943797 1.0000\n F F8 1.0 0.3981784199999999 0.63324319 0.055810099999999994 1.0000\n F F9 1.0 0.41720479 0.15826582 0.13037505 1.0000\n F F10 1.0 0.4193877 0.3493975100000001 0.64727434 1.0000\n F F11 1.0 0.5806123 0.84939751 0.8527256599999999 1.0000\n F F12 1.0 0.58279521 0.6582658200000001 0.36962495 1.0000\n F F13 1.0 0.60182158 0.13324319 0.44418989999999997 1.0000\n F F14 1.0 0.74748193 0.09457871000000001 0.77056203 1.0000\n F F15 1.0 0.7423341999999999 0.63604952 0.67959875 1.0000\n F F16 1.0 0.7576658 0.3639504800000001 0.17959875 1.0000\n F F17 1.0 0.75251807 0.9054212900000002 0.27056202999999995 1.0000\n F F18 1.0 0.89817842 0.8667568100000002 0.9441898999999999 1.0000\n F F19 1.0 0.91720479 0.34173418 0.86962495 1.0000\n F F20 1.0 0.9193876999999999 0.15060249 0.35272565999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4F20Bh\n_chemical_formula_sum \"V4 F20 Bh1\"\n_cell_length_a 13.05659519\n_cell_length_b 5.37688666\n_cell_length_c 4.87872772\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.15526134 0.64345561 0.43845559999999995 1.0000\n V V2 1.0 0.34473866 0.35654439 0.9384556 1.0000\n V V3 1.0 0.65526134 0.85654439 0.5615444 1.0000\n V V4 1.0 0.84473866 0.14345561 0.06154439999999999 1.0000\n F F1 1.0 0.0806123 0.65060249 0.14727433999999998 1.0000\n F F2 1.0 0.08279521 0.84173418 0.63037505 1.0000\n F F3 1.0 0.10182157999999998 0.36675681 0.5558101 1.0000\n F F4 1.0 0.24748193 0.40542129000000005 0.22943797 1.0000\n F F5 1.0 0.24233419999999994 0.8639504800000001 0.32040125 1.0000\n F F6 1.0 0.2576658 0.13604952 0.8204012499999999 1.0000\n F F7 1.0 0.25251807 0.5945787100000001 0.72943797 1.0000\n F F8 1.0 0.3981784199999999 0.63324319 0.055810099999999994 1.0000\n F F9 1.0 0.41720479 0.15826582 0.13037505 1.0000\n F F10 1.0 0.4193877 0.3493975100000001 0.64727434 1.0000\n F F11 1.0 0.5806123 0.84939751 0.8527256599999999 1.0000\n F F12 1.0 0.58279521 0.6582658200000001 0.36962495 1.0000\n F F13 1.0 0.60182158 0.13324319 0.44418989999999997 1.0000\n F F14 1.0 0.74748193 0.09457871000000001 0.77056203 1.0000\n F F15 1.0 0.7423341999999999 0.63604952 0.67959875 1.0000\n F F16 1.0 0.7576658 0.3639504800000001 0.17959875 1.0000\n F F17 1.0 0.75251807 0.9054212900000002 0.27056202999999995 1.0000\n F F18 1.0 0.89817842 0.8667568100000002 0.9441898999999999 1.0000\n F F19 1.0 0.91720479 0.34173418 0.86962495 1.0000\n F F20 1.0 0.9193876999999999 0.15060249 0.35272565999999994 1.0000\n Bh Bh1 1.0 0.61133385728 0.26199080360000004 0.465079001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e828c622-8428-4b65-bab8-d9283e61f7c5", "mp_id": "mp-1104730", "action_prompt": "Insert a No atom in the line between atoms at indices 1 and 13, and the inserted atom must be 1.17 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Ni8Sn4\n_chemical_formula_sum \"Sm2 Ni8 Sn4\"\n_cell_length_a 6.71814651\n_cell_length_b 6.71814651\n_cell_length_c 6.7181465099999995\n_cell_angle_alpha 107.69357689\n_cell_angle_beta 110.36728819\n_cell_angle_gamma 110.36728819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.7191109999999997 0.4429649999999999 0.4441419999999999 1.0000\n Ni Ni2 1.0 0.2808889999999999 0.72503 0.7238539999999999 1.0000\n Ni Ni3 1.0 0.998823 0.942965 0.223854 1.0000\n Ni Ni4 1.0 0.0011769999999999047 0.22502999999999987 0.9441419999999999 1.0000\n Ni Ni5 1.0 0.0011769999999999047 0.2761459999999999 0.5570349999999998 1.0000\n Ni Ni6 1.0 0.998823 0.5558580000000002 0.27497 1.0000\n Ni Ni7 1.0 0.280889 0.055858 0.057035 1.0000\n Ni Ni8 1.0 0.7191109999999997 0.776146 0.7749699999999999 1.0000\n Sn Sn1 1.0 0.316039 0.408019 0.408019 1.0000\n Sn Sn2 1.0 0.683961 0.091981 0.091981 1.0000\n Sn Sn3 1.0 0.0 0.908019 0.591981 1.0000\n Sn Sn4 1.0 0.0 0.591981 0.908019 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Ni8Sn4No\n_chemical_formula_sum \"Sm2 Ni8 Sn4 No1\"\n_cell_length_a 6.71814651\n_cell_length_b 6.71814651\n_cell_length_c 6.7181465099999995\n_cell_angle_alpha 107.69357689\n_cell_angle_beta 110.36728819\n_cell_angle_gamma 110.36728819\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sm Sm2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.7191109999999997 0.4429649999999999 0.4441419999999999 1.0000\n Ni Ni2 1.0 0.2808889999999999 0.72503 0.7238539999999999 1.0000\n Ni Ni3 1.0 0.998823 0.942965 0.223854 1.0000\n Ni Ni4 1.0 0.0011769999999999047 0.22502999999999987 0.9441419999999999 1.0000\n Ni Ni5 1.0 0.0011769999999999047 0.2761459999999999 0.5570349999999998 1.0000\n Ni Ni6 1.0 0.998823 0.5558580000000002 0.27497 1.0000\n Ni Ni7 1.0 0.280889 0.055858 0.057035 1.0000\n Ni Ni8 1.0 0.7191109999999997 0.776146 0.7749699999999999 1.0000\n Sn Sn1 1.0 0.316039 0.408019 0.408019 1.0000\n Sn Sn2 1.0 0.683961 0.091981 0.091981 1.0000\n Sn Sn3 1.0 0.0 0.908019 0.591981 1.0000\n Sn Sn4 1.0 0.0 0.591981 0.908019 1.0000\n No No1 1.0 0.4259999999999999 0.5136131879999999 0.134386812 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "547e03ef-18f6-4b5f-b73a-bdc7a1746c13", "mp_id": "mp-723254", "action_prompt": "Insert a Sn atom in the line between atoms at indices 50 and 7, and the inserted atom must be 1.57 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na11Zr8Si7P5O48\n_chemical_formula_sum \"Na11 Zr8 Si7 P5 O48\"\n_cell_length_a 9.14653\n_cell_length_b 9.16047102\n_cell_length_c 16.214463389999995\n_cell_angle_alpha 106.09077692999999\n_cell_angle_beta 90.2238237\n_cell_angle_gamma 119.76482083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9143899999999999 0.40651999999999966 0.843841 1.0000\n Na Na2 1.0 0.7447939999999997 0.5273439999999997 0.738554 1.0000\n Na Na3 1.0 0.504023 0.6432619999999993 0.880045 1.0000\n Na Na4 1.0 0.41076599999999996 0.40107299999999985 0.340659 1.0000\n Na Na5 1.0 0.9953540000000001 0.36620700000000006 0.6225040000000003 1.0000\n Na Na6 1.0 0.23943099999999978 0.5162119999999997 0.2427040000000001 1.0000\n Na Na7 1.0 0.14539799999999992 0.8689609999999997 0.92728 1.0000\n Na Na8 1.0 0.02505399999999985 0.6498619999999997 0.3760220000000002 1.0000\n Na Na9 1.0 0.512681 0.376077 0.11705300000000005 1.0000\n Na Na10 1.0 0.480684 0.45555899999999994 0.5124510000000001 1.0000\n Na Na11 1.0 0.670277 0.9315849999999997 0.41123800000000016 1.0000\n Zr Zr1 1.0 0.13353600000000007 0.21095000000000017 0.7188260000000003 1.0000\n Zr Zr2 1.0 0.3735990000000002 0.2000810000000002 0.9736810000000004 1.0000\n Zr Zr3 1.0 0.6397570000000001 0.21485699999999996 0.21602800000000008 1.0000\n Zr Zr4 1.0 0.12052699999999998 0.7951859999999998 0.5303040000000003 1.0000\n Zr Zr5 1.0 0.8766480000000001 0.19871400000000006 0.4761290000000002 1.0000\n Zr Zr6 1.0 0.37619900000000006 0.7952989999999999 0.7754080000000003 1.0000\n Zr Zr7 1.0 0.6249949999999997 0.7972239999999998 0.02773900000000001 1.0000\n Zr Zr8 1.0 0.8711959999999999 0.7976679999999997 0.276821 1.0000\n Si Si1 1.0 0.8692420000000001 0.708797 0.877032 1.0000\n Si Si2 1.0 0.3268960000000002 0.7009070000000002 0.6245680000000003 1.0000\n Si Si3 1.0 0.907744 0.9875669999999998 0.6324020000000004 1.0000\n Si Si4 1.0 0.6000740000000001 0.015135999999999945 0.869042 1.0000\n Si Si5 1.0 0.36897699999999983 0.7065919999999998 0.3785830000000001 1.0000\n Si Si6 1.0 0.819362 0.702502 0.127174 1.0000\n Si Si7 1.0 0.09309600000000007 0.006549000000000086 0.37076600000000015 1.0000\n P P1 1.0 0.17160600000000015 0.2927630000000002 0.8733900000000003 1.0000\n P P2 1.0 0.6352940000000001 0.29878499999999986 0.618158 1.0000\n P P3 1.0 0.3997169999999998 0.9835029999999997 0.13237900000000008 1.0000\n P P4 1.0 0.671029 0.29568700000000003 0.3730810000000001 1.0000\n P P5 1.0 0.13598699999999994 0.29857699999999987 0.12068800000000005 1.0000\n O O1 1.0 0.932763 0.08983000000000001 0.9559290000000001 1.0000\n O O2 1.0 0.28369599999999995 0.6910699999999996 0.71124 1.0000\n O O3 1.0 0.07826199999999983 0.7284989999999997 0.850687 1.0000\n O O4 1.0 0.7613260000000001 0.6910650000000003 0.9698360000000004 1.0000\n O O5 1.0 0.43417700000000004 0.09278500000000008 0.45538700000000015 1.0000\n O O6 1.0 0.6894449999999996 0.5056039999999995 0.88665 1.0000\n O O7 1.0 0.941554 0.9059109999999999 0.804804 1.0000\n O O8 1.0 0.3161680000000002 0.5181660000000003 0.6214380000000004 1.0000\n O O9 1.0 0.7771030000000001 0.6965559999999997 0.2133410000000001 1.0000\n O O10 1.0 0.09318799999999998 0.15867499999999998 0.632488 1.0000\n O O11 1.0 0.9548740000000001 0.8491159999999996 0.610705 1.0000\n O O12 1.0 0.573023 0.718325 0.357076 1.0000\n O O13 1.0 0.5720179999999998 0.8712959999999997 0.9456830000000004 1.0000\n O O14 1.0 0.34551400000000004 0.3121360000000001 0.8781790000000002 1.0000\n O O15 1.0 0.8631470000000003 0.18850300000000011 0.7796860000000003 1.0000\n O O16 1.0 0.656999 0.8377509999999999 0.7260780000000003 1.0000\n O O17 1.0 0.13312600000000002 0.672221 0.6255480000000003 1.0000\n O O18 1.0 0.9277950000000003 0.12703699999999993 0.556526 1.0000\n O O19 1.0 0.26179700000000006 0.6881759999999998 0.47045600000000015 1.0000\n O O20 1.0 0.5412080000000001 0.14684200000000017 0.8946720000000004 1.0000\n O O21 1.0 0.42902800000000013 0.8686160000000003 0.8581440000000002 1.0000\n O O22 1.0 0.19691999999999985 0.5111349999999997 0.382284 1.0000\n O O23 1.0 0.19003000000000006 0.47299500000000017 0.8686060000000003 1.0000\n O O24 1.0 0.45679899999999996 0.9117799999999997 0.30403500000000017 1.0000\n O O25 1.0 0.5536480000000001 0.10268000000000019 0.6874090000000004 1.0000\n O O26 1.0 0.796612 0.5122999999999996 0.128928 1.0000\n O O27 1.0 0.8000970000000001 0.47657200000000005 0.6161820000000003 1.0000\n O O28 1.0 0.562756 0.1352899999999999 0.139059 1.0000\n O O29 1.0 0.449096 0.8556929999999997 0.11147300000000004 1.0000\n O O30 1.0 0.759034 0.33355399999999985 0.527515 1.0000\n O O31 1.0 0.06966899999999984 0.8658699999999997 0.4459560000000002 1.0000\n O O32 1.0 0.8490080000000001 0.3144170000000001 0.3738760000000001 1.0000\n O O33 1.0 0.352585 0.17260499999999993 0.279543 1.0000\n O O34 1.0 0.1580459999999999 0.8334489999999998 0.2212290000000001 1.0000\n O O35 1.0 0.6284099999999999 0.6783829999999996 0.127198 1.0000\n O O36 1.0 0.4197670000000001 0.11578699999999996 0.06090600000000002 1.0000\n O O37 1.0 0.44416700000000003 0.2854280000000002 0.6391550000000004 1.0000\n O O38 1.0 0.03961300000000005 0.14523400000000009 0.39179600000000014 1.0000\n O O39 1.0 0.91108 0.8484110000000001 0.36538800000000016 1.0000\n O O40 1.0 0.21908800000000006 0.2945480000000001 0.7924680000000003 1.0000\n O O41 1.0 0.68742 0.4743339999999998 0.372991 1.0000\n O O42 1.0 0.061827 0.106185 0.1907050000000001 1.0000\n O O43 1.0 0.30013600000000007 0.4809599999999999 0.11724000000000004 1.0000\n O O44 1.0 0.5760799999999999 0.9237479999999999 0.5368410000000003 1.0000\n O O45 1.0 0.257503 0.327552 0.032114 1.0000\n O O46 1.0 0.935616 0.272003 0.1472660000000001 1.0000\n O O47 1.0 0.7127799999999999 0.30557999999999985 0.291461 1.0000\n O O48 1.0 0.07166699999999968 0.9193219999999993 0.039275 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na11Zr8Si7P5O48Sn\n_chemical_formula_sum \"Na11 Zr8 Si7 P5 O48 Sn1\"\n_cell_length_a 9.14653\n_cell_length_b 9.16047102\n_cell_length_c 16.214463389999995\n_cell_angle_alpha 106.09077692999999\n_cell_angle_beta 90.2238237\n_cell_angle_gamma 119.76482083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9143899999999999 0.40651999999999966 0.843841 1.0000\n Na Na2 1.0 0.7447939999999997 0.5273439999999997 0.738554 1.0000\n Na Na3 1.0 0.504023 0.6432619999999993 0.880045 1.0000\n Na Na4 1.0 0.41076599999999996 0.40107299999999985 0.340659 1.0000\n Na Na5 1.0 0.9953540000000001 0.36620700000000006 0.6225040000000003 1.0000\n Na Na6 1.0 0.23943099999999978 0.5162119999999997 0.2427040000000001 1.0000\n Na Na7 1.0 0.14539799999999992 0.8689609999999997 0.92728 1.0000\n Na Na8 1.0 0.02505399999999985 0.6498619999999997 0.3760220000000002 1.0000\n Na Na9 1.0 0.512681 0.376077 0.11705300000000005 1.0000\n Na Na10 1.0 0.480684 0.45555899999999994 0.5124510000000001 1.0000\n Na Na11 1.0 0.670277 0.9315849999999997 0.41123800000000016 1.0000\n Zr Zr1 1.0 0.13353600000000007 0.21095000000000017 0.7188260000000003 1.0000\n Zr Zr2 1.0 0.3735990000000002 0.2000810000000002 0.9736810000000004 1.0000\n Zr Zr3 1.0 0.6397570000000001 0.21485699999999996 0.21602800000000008 1.0000\n Zr Zr4 1.0 0.12052699999999998 0.7951859999999998 0.5303040000000003 1.0000\n Zr Zr5 1.0 0.8766480000000001 0.19871400000000006 0.4761290000000002 1.0000\n Zr Zr6 1.0 0.37619900000000006 0.7952989999999999 0.7754080000000003 1.0000\n Zr Zr7 1.0 0.6249949999999997 0.7972239999999998 0.02773900000000001 1.0000\n Zr Zr8 1.0 0.8711959999999999 0.7976679999999997 0.276821 1.0000\n Si Si1 1.0 0.8692420000000001 0.708797 0.877032 1.0000\n Si Si2 1.0 0.3268960000000002 0.7009070000000002 0.6245680000000003 1.0000\n Si Si3 1.0 0.907744 0.9875669999999998 0.6324020000000004 1.0000\n Si Si4 1.0 0.6000740000000001 0.015135999999999945 0.869042 1.0000\n Si Si5 1.0 0.36897699999999983 0.7065919999999998 0.3785830000000001 1.0000\n Si Si6 1.0 0.819362 0.702502 0.127174 1.0000\n Si Si7 1.0 0.09309600000000007 0.006549000000000086 0.37076600000000015 1.0000\n P P1 1.0 0.17160600000000015 0.2927630000000002 0.8733900000000003 1.0000\n P P2 1.0 0.6352940000000001 0.29878499999999986 0.618158 1.0000\n P P3 1.0 0.3997169999999998 0.9835029999999997 0.13237900000000008 1.0000\n P P4 1.0 0.671029 0.29568700000000003 0.3730810000000001 1.0000\n P P5 1.0 0.13598699999999994 0.29857699999999987 0.12068800000000005 1.0000\n O O1 1.0 0.932763 0.08983000000000001 0.9559290000000001 1.0000\n O O2 1.0 0.28369599999999995 0.6910699999999996 0.71124 1.0000\n O O3 1.0 0.07826199999999983 0.7284989999999997 0.850687 1.0000\n O O4 1.0 0.7613260000000001 0.6910650000000003 0.9698360000000004 1.0000\n O O5 1.0 0.43417700000000004 0.09278500000000008 0.45538700000000015 1.0000\n O O6 1.0 0.6894449999999996 0.5056039999999995 0.88665 1.0000\n O O7 1.0 0.941554 0.9059109999999999 0.804804 1.0000\n O O8 1.0 0.3161680000000002 0.5181660000000003 0.6214380000000004 1.0000\n O O9 1.0 0.7771030000000001 0.6965559999999997 0.2133410000000001 1.0000\n O O10 1.0 0.09318799999999998 0.15867499999999998 0.632488 1.0000\n O O11 1.0 0.9548740000000001 0.8491159999999996 0.610705 1.0000\n O O12 1.0 0.573023 0.718325 0.357076 1.0000\n O O13 1.0 0.5720179999999998 0.8712959999999997 0.9456830000000004 1.0000\n O O14 1.0 0.34551400000000004 0.3121360000000001 0.8781790000000002 1.0000\n O O15 1.0 0.8631470000000003 0.18850300000000011 0.7796860000000003 1.0000\n O O16 1.0 0.656999 0.8377509999999999 0.7260780000000003 1.0000\n O O17 1.0 0.13312600000000002 0.672221 0.6255480000000003 1.0000\n O O18 1.0 0.9277950000000003 0.12703699999999993 0.556526 1.0000\n O O19 1.0 0.26179700000000006 0.6881759999999998 0.47045600000000015 1.0000\n O O20 1.0 0.5412080000000001 0.14684200000000017 0.8946720000000004 1.0000\n O O21 1.0 0.42902800000000013 0.8686160000000003 0.8581440000000002 1.0000\n O O22 1.0 0.19691999999999985 0.5111349999999997 0.382284 1.0000\n O O23 1.0 0.19003000000000006 0.47299500000000017 0.8686060000000003 1.0000\n O O24 1.0 0.45679899999999996 0.9117799999999997 0.30403500000000017 1.0000\n O O25 1.0 0.5536480000000001 0.10268000000000019 0.6874090000000004 1.0000\n O O26 1.0 0.796612 0.5122999999999996 0.128928 1.0000\n O O27 1.0 0.8000970000000001 0.47657200000000005 0.6161820000000003 1.0000\n O O28 1.0 0.562756 0.1352899999999999 0.139059 1.0000\n O O29 1.0 0.449096 0.8556929999999997 0.11147300000000004 1.0000\n O O30 1.0 0.759034 0.33355399999999985 0.527515 1.0000\n O O31 1.0 0.06966899999999984 0.8658699999999997 0.4459560000000002 1.0000\n O O32 1.0 0.8490080000000001 0.3144170000000001 0.3738760000000001 1.0000\n O O33 1.0 0.352585 0.17260499999999993 0.279543 1.0000\n O O34 1.0 0.1580459999999999 0.8334489999999998 0.2212290000000001 1.0000\n O O35 1.0 0.6284099999999999 0.6783829999999996 0.127198 1.0000\n O O36 1.0 0.4197670000000001 0.11578699999999996 0.06090600000000002 1.0000\n O O37 1.0 0.44416700000000003 0.2854280000000002 0.6391550000000004 1.0000\n O O38 1.0 0.03961300000000005 0.14523400000000009 0.39179600000000014 1.0000\n O O39 1.0 0.91108 0.8484110000000001 0.36538800000000016 1.0000\n O O40 1.0 0.21908800000000006 0.2945480000000001 0.7924680000000003 1.0000\n O O41 1.0 0.68742 0.4743339999999998 0.372991 1.0000\n O O42 1.0 0.061827 0.106185 0.1907050000000001 1.0000\n O O43 1.0 0.30013600000000007 0.4809599999999999 0.11724000000000004 1.0000\n O O44 1.0 0.5760799999999999 0.9237479999999999 0.5368410000000003 1.0000\n O O45 1.0 0.257503 0.327552 0.032114 1.0000\n O O46 1.0 0.935616 0.272003 0.1472660000000001 1.0000\n O O47 1.0 0.7127799999999999 0.30557999999999985 0.291461 1.0000\n O O48 1.0 0.07166699999999968 0.9193219999999993 0.039275 1.0000\n Sn Sn1 1.0 0.4766887500000001 0.20971950000000011 0.8298407500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e732e4e-12d6-4bfd-a5a9-7c61f53963dd", "mp_id": "mp-1103810", "action_prompt": "Insert a He atom in the line between atoms at indices 9 and 8, and the inserted atom must be 0.97 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Al2C6\n_chemical_formula_sum \"Y6 Al2 C6\"\n_cell_length_a 3.57785812\n_cell_length_b 7.05402041\n_cell_length_c 9.96492032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.99021819 0.80146896 1.0000\n Y Y2 1.0 0.49999999999999994 0.00978181 0.19853104 1.0000\n Y Y3 1.0 0.49999999999999994 0.50978181 0.80146896 1.0000\n Y Y4 1.0 0.49999999999999994 0.49021819000000005 0.19853104 1.0000\n Y Y5 1.0 0.0 0.75 0.54284765 1.0000\n Y Y6 1.0 0.0 0.25 0.45715235 1.0000\n Al Al1 1.0 0.0 0.75 0.9935096099999999 1.0000\n Al Al2 1.0 0.0 0.25 0.006490390000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9913973400000001 0.43413647000000005 1.0000\n C C2 1.0 0.49999999999999994 0.00860266 0.56586353 1.0000\n C C3 1.0 0.49999999999999994 0.50860266 0.43413647000000005 1.0000\n C C4 1.0 0.49999999999999994 0.49139734 0.56586353 1.0000\n C C5 1.0 0.0 0.75 0.79202404 1.0000\n C C6 1.0 0.0 0.25 0.20797595999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Al2C6He\n_chemical_formula_sum \"Y6 Al2 C6 He1\"\n_cell_length_a 3.57785812\n_cell_length_b 7.05402041\n_cell_length_c 9.96492032\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.99021819 0.80146896 1.0000\n Y Y2 1.0 0.49999999999999994 0.00978181 0.19853104 1.0000\n Y Y3 1.0 0.49999999999999994 0.50978181 0.80146896 1.0000\n Y Y4 1.0 0.49999999999999994 0.49021819000000005 0.19853104 1.0000\n Y Y5 1.0 0.0 0.75 0.54284765 1.0000\n Y Y6 1.0 0.0 0.25 0.45715235 1.0000\n Al Al1 1.0 0.0 0.75 0.9935096099999999 1.0000\n Al Al2 1.0 0.0 0.25 0.006490390000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9913973400000001 0.43413647000000005 1.0000\n C C2 1.0 0.49999999999999994 0.00860266 0.56586353 1.0000\n C C3 1.0 0.49999999999999994 0.50860266 0.43413647000000005 1.0000\n C C4 1.0 0.49999999999999994 0.49139734 0.56586353 1.0000\n C C5 1.0 0.0 0.75 0.79202404 1.0000\n C C6 1.0 0.0 0.25 0.20797595999999996 1.0000\n He He1 1.0 0.49999999999999994 0.14324553116000002 0.5478169227799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5bcb633-a49a-4394-a989-5d93d8738a9e", "mp_id": "mp-1078810", "action_prompt": "Insert a Ac atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Sn2Au4\n_chemical_formula_sum \"Sc4 Sn2 Au4\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Sn2Au4Ac\n_chemical_formula_sum \"Sc4 Sn2 Au4 Ac1\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n Ac Ac1 1.0 0.5173055953200002 0.5086944046800002 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7a25e82-ea07-44e7-a3a9-3c40713c08e1", "mp_id": "mp-768848", "action_prompt": "Insert a Ar atom in the line between atoms at indices 23 and 1, and the inserted atom must be 2.46 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4W6O24\n_chemical_formula_sum \"Tb4 W6 O24\"\n_cell_length_a 6.9584645\n_cell_length_b 6.9584645\n_cell_length_c 11.448500800000001\n_cell_angle_alpha 79.13326657\n_cell_angle_beta 79.13326657\n_cell_angle_gamma 111.97316103\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7111729999999998 0.95878 0.094113 1.0000\n Tb Tb2 1.0 0.9587799999999996 0.7111729999999999 0.594113 1.0000\n Tb Tb3 1.0 0.041220000000000034 0.28882700000000006 0.40588699999999994 1.0000\n Tb Tb4 1.0 0.2888269999999998 0.04121999999999986 0.905887 1.0000\n W W1 1.0 0.5407469999999999 0.7543459999999998 0.451837 1.0000\n W W2 1.0 0.7543459999999996 0.5407469999999998 0.9518369999999999 1.0000\n W W3 1.0 0.13187899999999989 0.8681209999999998 0.25 1.0000\n W W4 1.0 0.8681209999999999 0.131879 0.75 1.0000\n W W5 1.0 0.24565399999999996 0.4592529999999999 0.048163 1.0000\n W W6 1.0 0.4592529999999998 0.245654 0.548163 1.0000\n O O1 1.0 0.547728 0.906061 0.300648 1.0000\n O O2 1.0 0.8683639999999999 0.789532 0.222316 1.0000\n O O3 1.0 0.08051 0.660629 0.39318200000000003 1.0000\n O O4 1.0 0.7688549999999997 0.33295099999999994 0.062836 1.0000\n O O5 1.0 0.8170309999999997 0.9211609999999999 0.4635 1.0000\n O O6 1.0 0.5280319999999997 0.6061639999999999 0.074629 1.0000\n O O7 1.0 0.9060609999999997 0.5477279999999999 0.800648 1.0000\n O O8 1.0 0.393835 0.47196800000000005 0.425371 1.0000\n O O9 1.0 0.07883899999999999 0.182969 0.0365 1.0000\n O O10 1.0 0.6670489999999999 0.23114499999999996 0.43716400000000005 1.0000\n O O11 1.0 0.3393709999999998 0.91949 0.10681800000000001 1.0000\n O O12 1.0 0.7895319999999996 0.8683639999999996 0.722316 1.0000\n O O13 1.0 0.21046799999999996 0.131636 0.277684 1.0000\n O O14 1.0 0.6606289999999994 0.08050999999999998 0.893182 1.0000\n O O15 1.0 0.33295100000000005 0.768855 0.562836 1.0000\n O O16 1.0 0.9211609999999999 0.8170309999999998 0.9635 1.0000\n O O17 1.0 0.6061639999999997 0.5280319999999998 0.574629 1.0000\n O O18 1.0 0.09393899999999993 0.45227199999999995 0.199352 1.0000\n O O19 1.0 0.47196799999999983 0.3938350000000001 0.9253709999999999 1.0000\n O O20 1.0 0.182969 0.07883900000000002 0.5365 1.0000\n O O21 1.0 0.2311449999999999 0.6670489999999999 0.937164 1.0000\n O O22 1.0 0.91949 0.33937099999999976 0.606818 1.0000\n O O23 1.0 0.131636 0.210468 0.777684 1.0000\n O O24 1.0 0.4522719999999998 0.09393899999999991 0.699352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4W6O24Ar\n_chemical_formula_sum \"Tb4 W6 O24 Ar1\"\n_cell_length_a 6.9584645\n_cell_length_b 6.9584645\n_cell_length_c 11.448500800000001\n_cell_angle_alpha 79.13326657\n_cell_angle_beta 79.13326657\n_cell_angle_gamma 111.97316103\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.7111729999999998 0.95878 0.094113 1.0000\n Tb Tb2 1.0 0.9587799999999996 0.7111729999999999 0.594113 1.0000\n Tb Tb3 1.0 0.041220000000000034 0.28882700000000006 0.40588699999999994 1.0000\n Tb Tb4 1.0 0.2888269999999998 0.04121999999999986 0.905887 1.0000\n W W1 1.0 0.5407469999999999 0.7543459999999998 0.451837 1.0000\n W W2 1.0 0.7543459999999996 0.5407469999999998 0.9518369999999999 1.0000\n W W3 1.0 0.13187899999999989 0.8681209999999998 0.25 1.0000\n W W4 1.0 0.8681209999999999 0.131879 0.75 1.0000\n W W5 1.0 0.24565399999999996 0.4592529999999999 0.048163 1.0000\n W W6 1.0 0.4592529999999998 0.245654 0.548163 1.0000\n O O1 1.0 0.547728 0.906061 0.300648 1.0000\n O O2 1.0 0.8683639999999999 0.789532 0.222316 1.0000\n O O3 1.0 0.08051 0.660629 0.39318200000000003 1.0000\n O O4 1.0 0.7688549999999997 0.33295099999999994 0.062836 1.0000\n O O5 1.0 0.8170309999999997 0.9211609999999999 0.4635 1.0000\n O O6 1.0 0.5280319999999997 0.6061639999999999 0.074629 1.0000\n O O7 1.0 0.9060609999999997 0.5477279999999999 0.800648 1.0000\n O O8 1.0 0.393835 0.47196800000000005 0.425371 1.0000\n O O9 1.0 0.07883899999999999 0.182969 0.0365 1.0000\n O O10 1.0 0.6670489999999999 0.23114499999999996 0.43716400000000005 1.0000\n O O11 1.0 0.3393709999999998 0.91949 0.10681800000000001 1.0000\n O O12 1.0 0.7895319999999996 0.8683639999999996 0.722316 1.0000\n O O13 1.0 0.21046799999999996 0.131636 0.277684 1.0000\n O O14 1.0 0.6606289999999994 0.08050999999999998 0.893182 1.0000\n O O15 1.0 0.33295100000000005 0.768855 0.562836 1.0000\n O O16 1.0 0.9211609999999999 0.8170309999999998 0.9635 1.0000\n O O17 1.0 0.6061639999999997 0.5280319999999998 0.574629 1.0000\n O O18 1.0 0.09393899999999993 0.45227199999999995 0.199352 1.0000\n O O19 1.0 0.47196799999999983 0.3938350000000001 0.9253709999999999 1.0000\n O O20 1.0 0.182969 0.07883900000000002 0.5365 1.0000\n O O21 1.0 0.2311449999999999 0.6670489999999999 0.937164 1.0000\n O O22 1.0 0.91949 0.33937099999999976 0.606818 1.0000\n O O23 1.0 0.131636 0.210468 0.777684 1.0000\n O O24 1.0 0.4522719999999998 0.09393899999999991 0.699352 1.0000\n Ar Ar1 1.0 0.8243138989999996 0.426743987 0.728993119 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e16237d8-5cf3-4419-ae3b-5d98dd83259e", "mp_id": "mp-2239931", "action_prompt": "Insert a Er atom in the line between atoms at indices 7 and 2, and the inserted atom must be 0.56 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMo3Se4S2\n_chemical_formula_sum \"Mg1 Mo3 Se4 S2\"\n_cell_length_a 3.283263\n_cell_length_b 3.28321277\n_cell_length_c 36.17756637\n_cell_angle_alpha 89.98550332\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00047585000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.666801 0.3336 0.4558209999999999 1.0000\n Mo Mo1 1.0 0.333328 0.666657 0.115521 1.0000\n Mo Mo2 1.0 0.33331599999999995 0.666632 0.5839209999999999 1.0000\n Mo Mo3 1.0 0.6666029999999998 0.333204 0.337578 1.0000\n Se Se1 1.0 0.666755 0.33351 0.06889 1.0000\n Se Se2 1.0 0.6666659999999999 0.333332 0.537037 1.0000\n Se Se3 1.0 0.6665699999999998 0.33314 0.162152 1.0000\n Se Se4 1.0 0.6666179999999998 0.333235 0.630605 1.0000\n S S1 1.0 0.33322599999999997 0.666454 0.380038 1.0000\n S S2 1.0 0.333384 0.666771 0.295475 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMo3Se4S2Er\n_chemical_formula_sum \"Mg1 Mo3 Se4 S2 Er1\"\n_cell_length_a 3.283263\n_cell_length_b 3.28321277\n_cell_length_c 36.17756637\n_cell_angle_alpha 89.98550332\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00047585000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.666801 0.3336 0.4558209999999999 1.0000\n Mo Mo1 1.0 0.333328 0.666657 0.115521 1.0000\n Mo Mo2 1.0 0.33331599999999995 0.666632 0.5839209999999999 1.0000\n Mo Mo3 1.0 0.6666029999999998 0.333204 0.337578 1.0000\n Se Se1 1.0 0.666755 0.33351 0.06889 1.0000\n Se Se2 1.0 0.6666659999999999 0.333332 0.537037 1.0000\n Se Se3 1.0 0.6665699999999998 0.33314 0.162152 1.0000\n Se Se4 1.0 0.6666179999999998 0.333235 0.630605 1.0000\n S S1 1.0 0.33322599999999997 0.666454 0.380038 1.0000\n S S2 1.0 0.333384 0.666771 0.295475 1.0000\n Er Er1 1.0 0.5929582579999999 0.406915737 0.6202878359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6036d0a-a18f-4f75-862d-7fdb06e2a1d7", "mp_id": "mp-1110608", "action_prompt": "Insert a Si atom in the line between atoms at indices 9 and 5, and the inserted atom must be 3.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2InAgF6\n_chemical_formula_sum \"Rb2 In1 Ag1 F6\"\n_cell_length_a 6.4396356\n_cell_length_b 6.4396356\n_cell_length_c 6.4396356\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999994 1.0000\n Rb Rb2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.4999999999999999 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.23162899999999997 0.23162900000000003 0.768371 1.0000\n F F2 1.0 0.23162899999999997 0.768371 0.768371 1.0000\n F F3 1.0 0.7683709999999997 0.768371 0.23162899999999997 1.0000\n F F4 1.0 0.23162899999999997 0.768371 0.23162899999999997 1.0000\n F F5 1.0 0.7683709999999997 0.23162900000000003 0.768371 1.0000\n F F6 1.0 0.7683709999999997 0.231629 0.23162899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2InAgF6Si\n_chemical_formula_sum \"Rb2 In1 Ag1 F6 Si1\"\n_cell_length_a 6.4396356\n_cell_length_b 6.4396356\n_cell_length_c 6.4396356\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999994 1.0000\n Rb Rb2 1.0 0.75 0.75 0.75 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Ag Ag1 1.0 0.4999999999999999 0.5000000000000001 0.4999999999999998 1.0000\n F F1 1.0 0.23162899999999997 0.23162900000000003 0.768371 1.0000\n F F2 1.0 0.23162899999999997 0.768371 0.768371 1.0000\n F F3 1.0 0.7683709999999997 0.768371 0.23162899999999997 1.0000\n F F4 1.0 0.23162899999999997 0.768371 0.23162899999999997 1.0000\n F F5 1.0 0.7683709999999997 0.23162900000000003 0.768371 1.0000\n F F6 1.0 0.7683709999999997 0.231629 0.23162899999999997 1.0000\n Si Si1 1.0 0.3706451779999999 0.6293548219999999 0.629354822 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0ee0540-68c7-48cd-96dc-5ab7ddc69d6d", "mp_id": "mp-725609", "action_prompt": "Insert a Th atom in the line between atoms at indices 4 and 8, and the inserted atom must be 2.52 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural C4N4O10\n_chemical_formula_sum \"C4 N4 O10\"\n_cell_length_a 4.01762\n_cell_length_b 9.1395961\n_cell_length_c 10.21360428\n_cell_angle_alpha 88.98519127\n_cell_angle_beta 89.72633846\n_cell_angle_gamma 87.11571146000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.930296 0.543954 0.679209 1.0000\n C C2 1.0 0.9322139999999997 0.456135 0.318522 1.0000\n C C3 1.0 0.058375999999999977 0.9557520000000002 0.180814 1.0000\n C C4 1.0 0.06420599999999996 0.044206 0.817108 1.0000\n N N1 1.0 0.44516599999999973 0.618762 0.94877 1.0000\n N N2 1.0 0.43869299999999983 0.382761 0.055615 1.0000\n N N3 1.0 0.565349 0.8832819999999999 0.44898800000000005 1.0000\n N N4 1.0 0.580626 0.11500400000000001 0.555278 1.0000\n O O1 1.0 0.791414 0.444212 0.723883 1.0000\n O O2 1.0 0.7924179999999998 0.558967 0.269175 1.0000\n O O3 1.0 0.178519 0.054849 0.231458 1.0000\n O O4 1.0 0.18909099999999987 0.942043 0.764011 1.0000\n O O5 1.0 0.06884 0.643358 0.633943 1.0000\n O O6 1.0 0.070907 0.353909 0.368943 1.0000\n O O7 1.0 0.9397869999999999 0.856962 0.129127 1.0000\n O O8 1.0 0.9407909999999997 0.145827 0.871083 1.0000\n O O9 1.0 0.572283 0.999243 0.501956 1.0000\n O O10 1.0 0.441022 0.500773 0.002119 1.0000\n", "output": "data_image0\n_chemical_formula_structural C4N4O10Th\n_chemical_formula_sum \"C4 N4 O10 Th1\"\n_cell_length_a 4.01762\n_cell_length_b 9.1395961\n_cell_length_c 10.21360428\n_cell_angle_alpha 88.98519127\n_cell_angle_beta 89.72633846\n_cell_angle_gamma 87.11571146000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.930296 0.543954 0.679209 1.0000\n C C2 1.0 0.9322139999999997 0.456135 0.318522 1.0000\n C C3 1.0 0.058375999999999977 0.9557520000000002 0.180814 1.0000\n C C4 1.0 0.06420599999999996 0.044206 0.817108 1.0000\n N N1 1.0 0.44516599999999973 0.618762 0.94877 1.0000\n N N2 1.0 0.43869299999999983 0.382761 0.055615 1.0000\n N N3 1.0 0.565349 0.8832819999999999 0.44898800000000005 1.0000\n N N4 1.0 0.580626 0.11500400000000001 0.555278 1.0000\n O O1 1.0 0.791414 0.444212 0.723883 1.0000\n O O2 1.0 0.7924179999999998 0.558967 0.269175 1.0000\n O O3 1.0 0.178519 0.054849 0.231458 1.0000\n O O4 1.0 0.18909099999999987 0.942043 0.764011 1.0000\n O O5 1.0 0.06884 0.643358 0.633943 1.0000\n O O6 1.0 0.070907 0.353909 0.368943 1.0000\n O O7 1.0 0.9397869999999999 0.856962 0.129127 1.0000\n O O8 1.0 0.9407909999999997 0.145827 0.871083 1.0000\n O O9 1.0 0.572283 0.999243 0.501956 1.0000\n O O10 1.0 0.441022 0.500773 0.002119 1.0000\n Th Th1 1.0 0.7259731279999999 0.47720195 0.766386643 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8a67835-6a5d-4a72-9806-e2ac11749e58", "mp_id": "mp-1246779", "action_prompt": "Insert a N atom in the line between atoms at indices 11 and 13, and the inserted atom must be 6.38 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Hf4N12\n_chemical_formula_sum \"Ba10 Hf4 N12\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Hf4N13\n_chemical_formula_sum \"Ba10 Hf4 N13\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n N N13 1.0 0.49958969599999986 0.4988173919999998 0.5033824719999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9057343-3cb1-4714-9f7c-b74bd1f70f96", "mp_id": "mp-560911", "action_prompt": "Insert a Bh atom in the line between atoms at indices 59 and 84, and the inserted atom must be 3.27 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12B28Br4O52\n_chemical_formula_sum \"Mn12 B28 Br4 O52\"\n_cell_length_a 8.785226\n_cell_length_b 8.805237\n_cell_length_c 12.45452\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7478419999999999 0.240231 0.231329 1.0000\n Mn Mn2 1.0 0.029845999999999998 0.988794 0.009392 1.0000\n Mn Mn3 1.0 0.529449 0.012216 0.505378 1.0000\n Mn Mn4 1.0 0.529449 0.48778399999999994 0.005378 1.0000\n Mn Mn5 1.0 0.9701539999999998 0.011206 0.509392 1.0000\n Mn Mn6 1.0 0.7478419999999999 0.259769 0.731329 1.0000\n Mn Mn7 1.0 0.252158 0.740231 0.231329 1.0000\n Mn Mn8 1.0 0.9701539999999998 0.488794 0.009392 1.0000\n Mn Mn9 1.0 0.029845999999999998 0.511206 0.509392 1.0000\n Mn Mn10 1.0 0.252158 0.759769 0.731329 1.0000\n Mn Mn11 1.0 0.47055099999999994 0.512216 0.505378 1.0000\n Mn Mn12 1.0 0.47055099999999994 0.9877840000000001 0.005378 1.0000\n B B1 1.0 0.902413 0.744424 0.675636 1.0000\n B B2 1.0 0.495863 0.50105 0.754465 1.0000\n B B3 1.0 0.24933699999999998 0.044967 0.35605899999999996 1.0000\n B B4 1.0 0.9968799999999999 0.000366 0.7561910000000001 1.0000\n B B5 1.0 0.9968799999999999 0.49963399999999997 0.256191 1.0000\n B B6 1.0 0.24683199999999997 0.24253700000000003 0.502191 1.0000\n B B7 1.0 0.753168 0.742537 0.502191 1.0000\n B B8 1.0 0.24933699999999998 0.455033 0.856059 1.0000\n B B9 1.0 0.400849 0.255136 0.17495600000000003 1.0000\n B B10 1.0 0.7500069999999998 0.594432 0.826274 1.0000\n B B11 1.0 0.249993 0.094432 0.826274 1.0000\n B B12 1.0 0.7500069999999998 0.905568 0.326274 1.0000\n B B13 1.0 0.097587 0.24442399999999997 0.675636 1.0000\n B B14 1.0 0.504137 0.00105 0.754465 1.0000\n B B15 1.0 0.003119999999999999 0.500367 0.7561910000000001 1.0000\n B B16 1.0 0.902413 0.755576 0.175636 1.0000\n B B17 1.0 0.097587 0.255576 0.175636 1.0000\n B B18 1.0 0.753168 0.757463 0.002191 1.0000\n B B19 1.0 0.24683199999999997 0.257463 0.002191 1.0000\n B B20 1.0 0.599151 0.744864 0.674956 1.0000\n B B21 1.0 0.7506629999999996 0.955033 0.856059 1.0000\n B B22 1.0 0.495863 0.99895 0.254465 1.0000\n B B23 1.0 0.7506629999999996 0.544967 0.35605899999999996 1.0000\n B B24 1.0 0.003119999999999999 0.999633 0.256191 1.0000\n B B25 1.0 0.504137 0.49894999999999995 0.254465 1.0000\n B B26 1.0 0.249993 0.405568 0.326274 1.0000\n B B27 1.0 0.400849 0.24486399999999997 0.674956 1.0000\n B B28 1.0 0.599151 0.755136 0.17495600000000003 1.0000\n Br Br1 1.0 0.749403 0.23902099999999998 0.510403 1.0000\n Br Br2 1.0 0.250597 0.760979 0.010402999999999999 1.0000\n Br Br3 1.0 0.749403 0.260979 0.010402999999999999 1.0000\n Br Br4 1.0 0.250597 0.739021 0.510403 1.0000\n O O1 1.0 0.15838699999999997 0.530135 0.28043 1.0000\n O O2 1.0 0.056178 0.094476 0.16551599999999997 1.0000\n O O3 1.0 0.9761939999999999 0.161842 0.72991 1.0000\n O O4 1.0 0.536214 0.591371 0.659233 1.0000\n O O5 1.0 0.4876229999999999 0.662107 0.23237299999999997 1.0000\n O O6 1.0 0.875131 0.821315 0.068892 1.0000\n O O7 1.0 0.4062509999999998 0.45494899999999994 0.34483899999999995 1.0000\n O O8 1.0 0.9761939999999999 0.338158 0.22991000000000003 1.0000\n O O9 1.0 0.332837 0.538343 0.782646 1.0000\n O O10 1.0 0.6769339999999997 0.8827 0.9396999999999999 1.0000\n O O11 1.0 0.4637859999999999 0.408629 0.159233 1.0000\n O O12 1.0 0.023805999999999994 0.661842 0.72991 1.0000\n O O13 1.0 0.12486899999999998 0.178685 0.568892 1.0000\n O O14 1.0 0.092595 0.034805 0.356364 1.0000\n O O15 1.0 0.907405 0.534805 0.356364 1.0000\n O O16 1.0 0.362669 0.314018 0.571585 1.0000\n O O17 1.0 0.5937489999999999 0.954949 0.34483899999999995 1.0000\n O O18 1.0 0.15838699999999997 0.9698650000000001 0.78043 1.0000\n O O19 1.0 0.512377 0.162107 0.23237299999999997 1.0000\n O O20 1.0 0.18257 0.357441 0.42861800000000005 1.0000\n O O21 1.0 0.667163 0.461657 0.282646 1.0000\n O O22 1.0 0.512377 0.337893 0.732373 1.0000\n O O23 1.0 0.4062509999999998 0.045051 0.844839 1.0000\n O O24 1.0 0.023805999999999994 0.838158 0.22991000000000003 1.0000\n O O25 1.0 0.841613 0.4698649999999999 0.78043 1.0000\n O O26 1.0 0.4637859999999999 0.091371 0.659233 1.0000\n O O27 1.0 0.536214 0.9086289999999999 0.159233 1.0000\n O O28 1.0 0.907405 0.9651949999999999 0.856364 1.0000\n O O29 1.0 0.332837 0.961657 0.282646 1.0000\n O O30 1.0 0.092595 0.4651950000000001 0.856364 1.0000\n O O31 1.0 0.875131 0.678685 0.568892 1.0000\n O O32 1.0 0.750178 0.773327 0.242001 1.0000\n O O33 1.0 0.8174299999999997 0.857441 0.42861800000000005 1.0000\n O O34 1.0 0.8174299999999997 0.642559 0.9286180000000002 1.0000\n O O35 1.0 0.18257 0.142559 0.9286180000000002 1.0000\n O O36 1.0 0.6373309999999996 0.814018 0.571585 1.0000\n O O37 1.0 0.667163 0.038343 0.782646 1.0000\n O O38 1.0 0.056178 0.405524 0.665516 1.0000\n O O39 1.0 0.943822 0.594476 0.16551599999999997 1.0000\n O O40 1.0 0.12486899999999998 0.321315 0.068892 1.0000\n O O41 1.0 0.750178 0.726673 0.742001 1.0000\n O O42 1.0 0.6769339999999997 0.6173 0.4397 1.0000\n O O43 1.0 0.249822 0.226673 0.742001 1.0000\n O O44 1.0 0.3230659999999999 0.11729999999999999 0.4397 1.0000\n O O45 1.0 0.5937489999999999 0.545051 0.844839 1.0000\n O O46 1.0 0.249822 0.273327 0.242001 1.0000\n O O47 1.0 0.3230659999999999 0.3827 0.9396999999999999 1.0000\n O O48 1.0 0.362669 0.185982 0.071585 1.0000\n O O49 1.0 0.841613 0.030135 0.28043 1.0000\n O O50 1.0 0.6373309999999996 0.685982 0.071585 1.0000\n O O51 1.0 0.943822 0.905524 0.665516 1.0000\n O O52 1.0 0.4876229999999999 0.837893 0.732373 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12B28Br4O52Bh\n_chemical_formula_sum \"Mn12 B28 Br4 O52 Bh1\"\n_cell_length_a 8.785226\n_cell_length_b 8.805237\n_cell_length_c 12.45452\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7478419999999999 0.240231 0.231329 1.0000\n Mn Mn2 1.0 0.029845999999999998 0.988794 0.009392 1.0000\n Mn Mn3 1.0 0.529449 0.012216 0.505378 1.0000\n Mn Mn4 1.0 0.529449 0.48778399999999994 0.005378 1.0000\n Mn Mn5 1.0 0.9701539999999998 0.011206 0.509392 1.0000\n Mn Mn6 1.0 0.7478419999999999 0.259769 0.731329 1.0000\n Mn Mn7 1.0 0.252158 0.740231 0.231329 1.0000\n Mn Mn8 1.0 0.9701539999999998 0.488794 0.009392 1.0000\n Mn Mn9 1.0 0.029845999999999998 0.511206 0.509392 1.0000\n Mn Mn10 1.0 0.252158 0.759769 0.731329 1.0000\n Mn Mn11 1.0 0.47055099999999994 0.512216 0.505378 1.0000\n Mn Mn12 1.0 0.47055099999999994 0.9877840000000001 0.005378 1.0000\n B B1 1.0 0.902413 0.744424 0.675636 1.0000\n B B2 1.0 0.495863 0.50105 0.754465 1.0000\n B B3 1.0 0.24933699999999998 0.044967 0.35605899999999996 1.0000\n B B4 1.0 0.9968799999999999 0.000366 0.7561910000000001 1.0000\n B B5 1.0 0.9968799999999999 0.49963399999999997 0.256191 1.0000\n B B6 1.0 0.24683199999999997 0.24253700000000003 0.502191 1.0000\n B B7 1.0 0.753168 0.742537 0.502191 1.0000\n B B8 1.0 0.24933699999999998 0.455033 0.856059 1.0000\n B B9 1.0 0.400849 0.255136 0.17495600000000003 1.0000\n B B10 1.0 0.7500069999999998 0.594432 0.826274 1.0000\n B B11 1.0 0.249993 0.094432 0.826274 1.0000\n B B12 1.0 0.7500069999999998 0.905568 0.326274 1.0000\n B B13 1.0 0.097587 0.24442399999999997 0.675636 1.0000\n B B14 1.0 0.504137 0.00105 0.754465 1.0000\n B B15 1.0 0.003119999999999999 0.500367 0.7561910000000001 1.0000\n B B16 1.0 0.902413 0.755576 0.175636 1.0000\n B B17 1.0 0.097587 0.255576 0.175636 1.0000\n B B18 1.0 0.753168 0.757463 0.002191 1.0000\n B B19 1.0 0.24683199999999997 0.257463 0.002191 1.0000\n B B20 1.0 0.599151 0.744864 0.674956 1.0000\n B B21 1.0 0.7506629999999996 0.955033 0.856059 1.0000\n B B22 1.0 0.495863 0.99895 0.254465 1.0000\n B B23 1.0 0.7506629999999996 0.544967 0.35605899999999996 1.0000\n B B24 1.0 0.003119999999999999 0.999633 0.256191 1.0000\n B B25 1.0 0.504137 0.49894999999999995 0.254465 1.0000\n B B26 1.0 0.249993 0.405568 0.326274 1.0000\n B B27 1.0 0.400849 0.24486399999999997 0.674956 1.0000\n B B28 1.0 0.599151 0.755136 0.17495600000000003 1.0000\n Br Br1 1.0 0.749403 0.23902099999999998 0.510403 1.0000\n Br Br2 1.0 0.250597 0.760979 0.010402999999999999 1.0000\n Br Br3 1.0 0.749403 0.260979 0.010402999999999999 1.0000\n Br Br4 1.0 0.250597 0.739021 0.510403 1.0000\n O O1 1.0 0.15838699999999997 0.530135 0.28043 1.0000\n O O2 1.0 0.056178 0.094476 0.16551599999999997 1.0000\n O O3 1.0 0.9761939999999999 0.161842 0.72991 1.0000\n O O4 1.0 0.536214 0.591371 0.659233 1.0000\n O O5 1.0 0.4876229999999999 0.662107 0.23237299999999997 1.0000\n O O6 1.0 0.875131 0.821315 0.068892 1.0000\n O O7 1.0 0.4062509999999998 0.45494899999999994 0.34483899999999995 1.0000\n O O8 1.0 0.9761939999999999 0.338158 0.22991000000000003 1.0000\n O O9 1.0 0.332837 0.538343 0.782646 1.0000\n O O10 1.0 0.6769339999999997 0.8827 0.9396999999999999 1.0000\n O O11 1.0 0.4637859999999999 0.408629 0.159233 1.0000\n O O12 1.0 0.023805999999999994 0.661842 0.72991 1.0000\n O O13 1.0 0.12486899999999998 0.178685 0.568892 1.0000\n O O14 1.0 0.092595 0.034805 0.356364 1.0000\n O O15 1.0 0.907405 0.534805 0.356364 1.0000\n O O16 1.0 0.362669 0.314018 0.571585 1.0000\n O O17 1.0 0.5937489999999999 0.954949 0.34483899999999995 1.0000\n O O18 1.0 0.15838699999999997 0.9698650000000001 0.78043 1.0000\n O O19 1.0 0.512377 0.162107 0.23237299999999997 1.0000\n O O20 1.0 0.18257 0.357441 0.42861800000000005 1.0000\n O O21 1.0 0.667163 0.461657 0.282646 1.0000\n O O22 1.0 0.512377 0.337893 0.732373 1.0000\n O O23 1.0 0.4062509999999998 0.045051 0.844839 1.0000\n O O24 1.0 0.023805999999999994 0.838158 0.22991000000000003 1.0000\n O O25 1.0 0.841613 0.4698649999999999 0.78043 1.0000\n O O26 1.0 0.4637859999999999 0.091371 0.659233 1.0000\n O O27 1.0 0.536214 0.9086289999999999 0.159233 1.0000\n O O28 1.0 0.907405 0.9651949999999999 0.856364 1.0000\n O O29 1.0 0.332837 0.961657 0.282646 1.0000\n O O30 1.0 0.092595 0.4651950000000001 0.856364 1.0000\n O O31 1.0 0.875131 0.678685 0.568892 1.0000\n O O32 1.0 0.750178 0.773327 0.242001 1.0000\n O O33 1.0 0.8174299999999997 0.857441 0.42861800000000005 1.0000\n O O34 1.0 0.8174299999999997 0.642559 0.9286180000000002 1.0000\n O O35 1.0 0.18257 0.142559 0.9286180000000002 1.0000\n O O36 1.0 0.6373309999999996 0.814018 0.571585 1.0000\n O O37 1.0 0.667163 0.038343 0.782646 1.0000\n O O38 1.0 0.056178 0.405524 0.665516 1.0000\n O O39 1.0 0.943822 0.594476 0.16551599999999997 1.0000\n O O40 1.0 0.12486899999999998 0.321315 0.068892 1.0000\n O O41 1.0 0.750178 0.726673 0.742001 1.0000\n O O42 1.0 0.6769339999999997 0.6173 0.4397 1.0000\n O O43 1.0 0.249822 0.226673 0.742001 1.0000\n O O44 1.0 0.3230659999999999 0.11729999999999999 0.4397 1.0000\n O O45 1.0 0.5937489999999999 0.545051 0.844839 1.0000\n O O46 1.0 0.249822 0.273327 0.242001 1.0000\n O O47 1.0 0.3230659999999999 0.3827 0.9396999999999999 1.0000\n O O48 1.0 0.362669 0.185982 0.071585 1.0000\n O O49 1.0 0.841613 0.030135 0.28043 1.0000\n O O50 1.0 0.6373309999999996 0.685982 0.071585 1.0000\n O O51 1.0 0.943822 0.905524 0.665516 1.0000\n O O52 1.0 0.4876229999999999 0.837893 0.732373 1.0000\n Bh Bh1 1.0 0.597111945 0.563674275 0.67468668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a917c537-9874-4502-b571-37c05b0bec2a", "mp_id": "mp-1227709", "action_prompt": "Insert a Eu atom in the line between atoms at indices 24 and 7, and the inserted atom must be 5.25 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi2P6Pb6O24\n_chemical_formula_sum \"Bi2 P6 Pb6 O24\"\n_cell_length_a 9.16329836\n_cell_length_b 9.163298359999999\n_cell_length_c 9.13296043\n_cell_angle_alpha 70.48711050999998\n_cell_angle_beta 70.48711050999998\n_cell_angle_gamma 109.42150899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.501837 0.833685 0.0006789999999999997 1.0000\n Bi Bi2 1.0 0.833685 0.501837 0.500679 1.0000\n P P1 1.0 0.6253230000000001 0.7510570000000001 0.6248979999999997 1.0000\n P P2 1.0 0.8692270000000002 0.2491300000000002 0.8700399999999997 1.0000\n P P3 1.0 0.7510569999999996 0.625323 0.12489799999999995 1.0000\n P P4 1.0 0.2491300000000001 0.869227 0.3700399999999998 1.0000\n P P5 1.0 0.124647 0.381105 0.255158 1.0000\n P P6 1.0 0.381105 0.12464700000000017 0.7551579999999997 1.0000\n Pb Pb1 1.0 0.34890299999999985 0.4948310000000002 0.507422 1.0000\n Pb Pb2 1.0 0.1452960000000001 0.6457270000000002 0.8474159999999996 1.0000\n Pb Pb3 1.0 0.009544000000000042 0.004041000000000011 0.6441349999999999 1.0000\n Pb Pb4 1.0 0.49483099999999997 0.348903 0.007421999999999997 1.0000\n Pb Pb5 1.0 0.645727 0.14529599999999998 0.347416 1.0000\n Pb Pb6 1.0 0.004041 0.009543999999999997 0.144135 1.0000\n O O1 1.0 0.6469999999999999 0.7989970000000002 0.7692589999999997 1.0000\n O O2 1.0 0.06610000000000019 0.40184100000000017 0.7391589999999997 1.0000\n O O3 1.0 0.43259999999999993 0.6849229999999998 0.659136 1.0000\n O O4 1.0 0.8307489999999998 0.08052399999999998 0.847367 1.0000\n O O5 1.0 0.7989969999999998 0.6469999999999999 0.269259 1.0000\n O O6 1.0 0.401841 0.06610000000000005 0.23915899999999993 1.0000\n O O7 1.0 0.684923 0.4326 0.159136 1.0000\n O O8 1.0 0.08052400000000005 0.8307490000000001 0.3473669999999998 1.0000\n O O9 1.0 0.15819099999999992 0.34601299999999996 0.415171 1.0000\n O O10 1.0 0.3636979999999998 0.936321 0.812129 1.0000\n O O11 1.0 0.267012 0.57559 0.091316 1.0000\n O O12 1.0 0.24926899999999996 0.144512 0.68974 1.0000\n O O13 1.0 0.8329989999999999 0.19444 0.064158 1.0000\n O O14 1.0 0.665485 0.593195 0.647717 1.0000\n O O15 1.0 0.747041 0.3216470000000003 0.8279829999999997 1.0000\n O O16 1.0 0.7605389999999999 0.9169620000000002 0.43711599999999995 1.0000\n O O17 1.0 0.1944400000000002 0.8329990000000004 0.5641579999999997 1.0000\n O O18 1.0 0.593195 0.665485 0.147717 1.0000\n O O19 1.0 0.321647 0.747041 0.327983 1.0000\n O O20 1.0 0.9169620000000003 0.7605390000000001 0.9371159999999996 1.0000\n O O21 1.0 0.346013 0.15819100000000008 0.9151709999999997 1.0000\n O O22 1.0 0.936321 0.3636980000000001 0.3121289999999998 1.0000\n O O23 1.0 0.5755900000000003 0.2670120000000002 0.5913159999999996 1.0000\n O O24 1.0 0.14451199999999997 0.24926900000000005 0.18973999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi2P6Pb6O24Eu\n_chemical_formula_sum \"Bi2 P6 Pb6 O24 Eu1\"\n_cell_length_a 9.16329836\n_cell_length_b 9.163298359999999\n_cell_length_c 9.13296043\n_cell_angle_alpha 70.48711050999998\n_cell_angle_beta 70.48711050999998\n_cell_angle_gamma 109.42150899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.501837 0.833685 0.0006789999999999997 1.0000\n Bi Bi2 1.0 0.833685 0.501837 0.500679 1.0000\n P P1 1.0 0.6253230000000001 0.7510570000000001 0.6248979999999997 1.0000\n P P2 1.0 0.8692270000000002 0.2491300000000002 0.8700399999999997 1.0000\n P P3 1.0 0.7510569999999996 0.625323 0.12489799999999995 1.0000\n P P4 1.0 0.2491300000000001 0.869227 0.3700399999999998 1.0000\n P P5 1.0 0.124647 0.381105 0.255158 1.0000\n P P6 1.0 0.381105 0.12464700000000017 0.7551579999999997 1.0000\n Pb Pb1 1.0 0.34890299999999985 0.4948310000000002 0.507422 1.0000\n Pb Pb2 1.0 0.1452960000000001 0.6457270000000002 0.8474159999999996 1.0000\n Pb Pb3 1.0 0.009544000000000042 0.004041000000000011 0.6441349999999999 1.0000\n Pb Pb4 1.0 0.49483099999999997 0.348903 0.007421999999999997 1.0000\n Pb Pb5 1.0 0.645727 0.14529599999999998 0.347416 1.0000\n Pb Pb6 1.0 0.004041 0.009543999999999997 0.144135 1.0000\n O O1 1.0 0.6469999999999999 0.7989970000000002 0.7692589999999997 1.0000\n O O2 1.0 0.06610000000000019 0.40184100000000017 0.7391589999999997 1.0000\n O O3 1.0 0.43259999999999993 0.6849229999999998 0.659136 1.0000\n O O4 1.0 0.8307489999999998 0.08052399999999998 0.847367 1.0000\n O O5 1.0 0.7989969999999998 0.6469999999999999 0.269259 1.0000\n O O6 1.0 0.401841 0.06610000000000005 0.23915899999999993 1.0000\n O O7 1.0 0.684923 0.4326 0.159136 1.0000\n O O8 1.0 0.08052400000000005 0.8307490000000001 0.3473669999999998 1.0000\n O O9 1.0 0.15819099999999992 0.34601299999999996 0.415171 1.0000\n O O10 1.0 0.3636979999999998 0.936321 0.812129 1.0000\n O O11 1.0 0.267012 0.57559 0.091316 1.0000\n O O12 1.0 0.24926899999999996 0.144512 0.68974 1.0000\n O O13 1.0 0.8329989999999999 0.19444 0.064158 1.0000\n O O14 1.0 0.665485 0.593195 0.647717 1.0000\n O O15 1.0 0.747041 0.3216470000000003 0.8279829999999997 1.0000\n O O16 1.0 0.7605389999999999 0.9169620000000002 0.43711599999999995 1.0000\n O O17 1.0 0.1944400000000002 0.8329990000000004 0.5641579999999997 1.0000\n O O18 1.0 0.593195 0.665485 0.147717 1.0000\n O O19 1.0 0.321647 0.747041 0.327983 1.0000\n O O20 1.0 0.9169620000000003 0.7605390000000001 0.9371159999999996 1.0000\n O O21 1.0 0.346013 0.15819100000000008 0.9151709999999997 1.0000\n O O22 1.0 0.936321 0.3636980000000001 0.3121289999999998 1.0000\n O O23 1.0 0.5755900000000003 0.2670120000000002 0.5913159999999996 1.0000\n O O24 1.0 0.14451199999999997 0.24926900000000005 0.18973999999999996 1.0000\n Eu Eu1 1.0 0.3560045400000001 0.22385446000000017 0.6091127599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9f95f62-77ca-4de1-911b-18559687f263", "mp_id": "mp-650121", "action_prompt": "Insert a Og atom in the line between atoms at indices 3 and 41, and the inserted atom must be 6.57 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Se6O24\n_chemical_formula_sum \"Li12 Se6 O24\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Se6O24Og\n_chemical_formula_sum \"Li12 Se6 O24 Og1\"\n_cell_length_a 8.634345\n_cell_length_b 9.07239497\n_cell_length_c 9.08747216\n_cell_angle_alpha 92.87802271\n_cell_angle_beta 113.42088352\n_cell_angle_gamma 104.85194428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.750584 0.547696 0.463417 1.0000\n Li Li2 1.0 0.2494160000000002 0.4523040000000001 0.5365830000000004 1.0000\n Li Li3 1.0 0.705159 0.09293499999999999 0.919479 1.0000\n Li Li4 1.0 0.655567 0.360316 0.811231 1.0000\n Li Li5 1.0 0.43676399999999993 0.8228729999999997 0.610914 1.0000\n Li Li6 1.0 0.34443299999999993 0.639684 0.188769 1.0000\n Li Li7 1.0 0.8655229999999998 0.7282139999999998 0.06574 1.0000\n Li Li8 1.0 0.07797800000000003 0.900793 0.638867 1.0000\n Li Li9 1.0 0.563236 0.177127 0.389086 1.0000\n Li Li10 1.0 0.294841 0.9070649999999999 0.080521 1.0000\n Li Li11 1.0 0.13447700000000004 0.271786 0.93426 1.0000\n Li Li12 1.0 0.922022 0.09920699999999999 0.361133 1.0000\n Se Se1 1.0 0.31791200000000003 0.21665300000000004 0.6987960000000002 1.0000\n Se Se2 1.0 0.6820880000000001 0.7833470000000001 0.30120400000000014 1.0000\n Se Se3 1.0 0.28450099999999995 0.68829 0.816643 1.0000\n Se Se4 1.0 0.8659660000000001 0.26696200000000003 0.6534800000000003 1.0000\n Se Se5 1.0 0.715499 0.31171 0.183357 1.0000\n Se Se6 1.0 0.134034 0.733038 0.34652 1.0000\n O O1 1.0 0.838137 0.410501 0.369822 1.0000\n O O2 1.0 0.421502 0.407402 0.747074 1.0000\n O O3 1.0 0.51035 0.21181899999999995 0.168562 1.0000\n O O4 1.0 0.8113159999999999 0.17700699999999997 0.154993 1.0000\n O O5 1.0 0.16186299999999998 0.589499 0.630178 1.0000\n O O6 1.0 0.2233999999999999 0.885836 0.504992 1.0000\n O O7 1.0 0.31476799999999994 0.660791 0.39622800000000014 1.0000\n O O8 1.0 0.04738999999999995 0.46863199999999994 0.049996 1.0000\n O O9 1.0 0.87136 0.187696 0.8276570000000003 1.0000\n O O10 1.0 0.48047100000000004 0.13401199999999996 0.755023 1.0000\n O O11 1.0 0.95261 0.531368 0.9500040000000003 1.0000\n O O12 1.0 0.814993 0.852283 0.209061 1.0000\n O O13 1.0 0.5784980000000002 0.5925980000000001 0.25292600000000015 1.0000\n O O14 1.0 0.685232 0.339209 0.603772 1.0000\n O O15 1.0 0.290555 0.573006 0.9538500000000003 1.0000\n O O16 1.0 0.18360099999999993 0.19737499999999997 0.49935799999999997 1.0000\n O O17 1.0 0.8163989999999999 0.8026249999999997 0.500642 1.0000\n O O18 1.0 0.709445 0.4269939999999999 0.04615 1.0000\n O O19 1.0 0.7766000000000001 0.11416399999999999 0.49500800000000006 1.0000\n O O20 1.0 0.5195289999999999 0.8659879999999998 0.244977 1.0000\n O O21 1.0 0.1886840000000001 0.822993 0.845007 1.0000\n O O22 1.0 0.48965000000000003 0.7881809999999998 0.831438 1.0000\n O O23 1.0 0.185007 0.147717 0.790939 1.0000\n O O24 1.0 0.1286400000000001 0.812304 0.172343 1.0000\n Og Og1 1.0 0.21663680900000007 0.736822004 0.27903729600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a54eecba-9cd0-4998-97c2-51214f900103", "mp_id": "mp-801544", "action_prompt": "Insert a Rn atom in the line between atoms at indices 19 and 34, and the inserted atom must be 0.50 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2P4H16N4O16\n_chemical_formula_sum \"V2 P4 H16 N4 O16\"\n_cell_length_a 5.811218\n_cell_length_b 8.425524\n_cell_length_c 8.425974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.096926 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.096926 0.4999999999999999 1.0000\n P P1 1.0 0.371794 0.111974 0.128242 1.0000\n P P2 1.0 0.871794 0.111974 0.371758 1.0000\n P P3 1.0 0.128206 0.111974 0.628242 1.0000\n P P4 1.0 0.628206 0.111974 0.8717579999999997 1.0000\n H H1 1.0 0.597775 0.69433 0.098391 1.0000\n H H2 1.0 0.749123 0.509149 0.108398 1.0000\n H H3 1.0 0.736858 0.7307720000000001 0.237832 1.0000\n H H4 1.0 0.608051 0.508357 0.249257 1.0000\n H H5 1.0 0.108051 0.508357 0.250743 1.0000\n H H6 1.0 0.23685800000000004 0.7307720000000001 0.26216799999999996 1.0000\n H H7 1.0 0.249123 0.509149 0.391602 1.0000\n H H8 1.0 0.097775 0.69433 0.401609 1.0000\n H H9 1.0 0.902225 0.69433 0.598391 1.0000\n H H10 1.0 0.750877 0.509149 0.608398 1.0000\n H H11 1.0 0.763142 0.7307720000000001 0.7378319999999998 1.0000\n H H12 1.0 0.8919490000000001 0.508357 0.7492569999999997 1.0000\n H H13 1.0 0.391949 0.508357 0.750743 1.0000\n H H14 1.0 0.263142 0.7307720000000001 0.762168 1.0000\n H H15 1.0 0.250877 0.509149 0.891602 1.0000\n H H16 1.0 0.402225 0.69433 0.901609 1.0000\n N N1 1.0 0.67352 0.610513 0.174016 1.0000\n N N2 1.0 0.17351999999999998 0.610513 0.3259839999999999 1.0000\n N N3 1.0 0.82648 0.610513 0.674016 1.0000\n N N4 1.0 0.32648 0.610513 0.825984 1.0000\n O O1 1.0 0.0 0.379095 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.004345 0.0 1.0000\n O O3 1.0 0.21513300000000002 0.9963780000000001 0.075958 1.0000\n O O4 1.0 0.373226 0.368947 0.127036 1.0000\n O O5 1.0 0.924003 0.9964189999999999 0.215154 1.0000\n O O6 1.0 0.424003 0.9964189999999999 0.284846 1.0000\n O O7 1.0 0.873226 0.368947 0.37296399999999985 1.0000\n O O8 1.0 0.715133 0.9963780000000001 0.4240419999999999 1.0000\n O O9 1.0 0.49999999999999994 0.379095 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.004345 0.4999999999999999 1.0000\n O O11 1.0 0.284867 0.9963780000000001 0.5759579999999999 1.0000\n O O12 1.0 0.126774 0.368947 0.627036 1.0000\n O O13 1.0 0.575997 0.9964189999999999 0.715154 1.0000\n O O14 1.0 0.075997 0.9964189999999999 0.784846 1.0000\n O O15 1.0 0.626774 0.368947 0.872964 1.0000\n O O16 1.0 0.784867 0.9963780000000001 0.924042 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2P4H16N4O16Rn\n_chemical_formula_sum \"V2 P4 H16 N4 O16 Rn1\"\n_cell_length_a 5.811218\n_cell_length_b 8.425524\n_cell_length_c 8.425974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.096926 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.096926 0.4999999999999999 1.0000\n P P1 1.0 0.371794 0.111974 0.128242 1.0000\n P P2 1.0 0.871794 0.111974 0.371758 1.0000\n P P3 1.0 0.128206 0.111974 0.628242 1.0000\n P P4 1.0 0.628206 0.111974 0.8717579999999997 1.0000\n H H1 1.0 0.597775 0.69433 0.098391 1.0000\n H H2 1.0 0.749123 0.509149 0.108398 1.0000\n H H3 1.0 0.736858 0.7307720000000001 0.237832 1.0000\n H H4 1.0 0.608051 0.508357 0.249257 1.0000\n H H5 1.0 0.108051 0.508357 0.250743 1.0000\n H H6 1.0 0.23685800000000004 0.7307720000000001 0.26216799999999996 1.0000\n H H7 1.0 0.249123 0.509149 0.391602 1.0000\n H H8 1.0 0.097775 0.69433 0.401609 1.0000\n H H9 1.0 0.902225 0.69433 0.598391 1.0000\n H H10 1.0 0.750877 0.509149 0.608398 1.0000\n H H11 1.0 0.763142 0.7307720000000001 0.7378319999999998 1.0000\n H H12 1.0 0.8919490000000001 0.508357 0.7492569999999997 1.0000\n H H13 1.0 0.391949 0.508357 0.750743 1.0000\n H H14 1.0 0.263142 0.7307720000000001 0.762168 1.0000\n H H15 1.0 0.250877 0.509149 0.891602 1.0000\n H H16 1.0 0.402225 0.69433 0.901609 1.0000\n N N1 1.0 0.67352 0.610513 0.174016 1.0000\n N N2 1.0 0.17351999999999998 0.610513 0.3259839999999999 1.0000\n N N3 1.0 0.82648 0.610513 0.674016 1.0000\n N N4 1.0 0.32648 0.610513 0.825984 1.0000\n O O1 1.0 0.0 0.379095 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.004345 0.0 1.0000\n O O3 1.0 0.21513300000000002 0.9963780000000001 0.075958 1.0000\n O O4 1.0 0.373226 0.368947 0.127036 1.0000\n O O5 1.0 0.924003 0.9964189999999999 0.215154 1.0000\n O O6 1.0 0.424003 0.9964189999999999 0.284846 1.0000\n O O7 1.0 0.873226 0.368947 0.37296399999999985 1.0000\n O O8 1.0 0.715133 0.9963780000000001 0.4240419999999999 1.0000\n O O9 1.0 0.49999999999999994 0.379095 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.004345 0.4999999999999999 1.0000\n O O11 1.0 0.284867 0.9963780000000001 0.5759579999999999 1.0000\n O O12 1.0 0.126774 0.368947 0.627036 1.0000\n O O13 1.0 0.575997 0.9964189999999999 0.715154 1.0000\n O O14 1.0 0.075997 0.9964189999999999 0.784846 1.0000\n O O15 1.0 0.626774 0.368947 0.872964 1.0000\n O O16 1.0 0.784867 0.9963780000000001 0.924042 1.0000\n Rn Rn1 1.0 0.29298610799999997 0.6864606980000001 0.729134832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aeee5e41-d1ca-4e8c-a44a-6609c269b30c", "mp_id": "mp-1194264", "action_prompt": "Insert a Hf atom in the line between atoms at indices 0 and 15, and the inserted atom must be 0.71 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Al16Ni7\n_chemical_formula_sum \"Sc6 Al16 Ni7\"\n_cell_length_a 8.53691573\n_cell_length_b 8.53691573\n_cell_length_c 8.53691573\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.695859 0.695859 0.30414100000000005 1.0000\n Sc Sc2 1.0 0.30414099999999994 0.695859 0.30414100000000005 1.0000\n Sc Sc3 1.0 0.6958589999999999 0.30414099999999994 0.30414100000000005 1.0000\n Sc Sc4 1.0 0.30414100000000005 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc5 1.0 0.6958589999999999 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc6 1.0 0.3041410000000003 0.6958589999999996 0.6958590000000002 1.0000\n Al Al1 1.0 0.8805950000000001 0.8805949999999997 0.35821600000000003 1.0000\n Al Al2 1.0 0.8805949999999999 0.35821600000000003 0.880595 1.0000\n Al Al3 1.0 0.358216 0.880595 0.880595 1.0000\n Al Al4 1.0 0.8805949999999999 0.880595 0.880595 1.0000\n Al Al5 1.0 0.11940500000000003 0.11940499999999997 0.641784 1.0000\n Al Al6 1.0 0.11940500000000012 0.6417839999999997 0.11940500000000004 1.0000\n Al Al7 1.0 0.641784 0.11940499999999997 0.11940500000000004 1.0000\n Al Al8 1.0 0.11940500000000003 0.11940499999999997 0.11940500000000004 1.0000\n Al Al9 1.0 0.6663610000000001 0.6663609999999996 0.0009170000000000002 1.0000\n Al Al10 1.0 0.666361 0.0009170000000000073 0.666361 1.0000\n Al Al11 1.0 0.0009170000000001025 0.6663609999999999 0.666361 1.0000\n Al Al12 1.0 0.6663610000000003 0.6663609999999999 0.666361 1.0000\n Al Al13 1.0 0.3336389999999999 0.33363899999999985 0.9990830000000004 1.0000\n Al Al14 1.0 0.33363900000000035 0.9990829999999994 0.333639 1.0000\n Al Al15 1.0 0.999083 0.33363899999999985 0.333639 1.0000\n Al Al16 1.0 0.33363900000000013 0.33363899999999985 0.333639 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.5 1.0000\n Ni Ni3 1.0 0.4999999999999998 0.0 0.5 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.5 1.0000\n Ni Ni5 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni6 1.0 5.2019865709751196e-17 0.4999999999999998 0.0 1.0000\n Ni Ni7 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Al16Ni7Hf\n_chemical_formula_sum \"Sc6 Al16 Ni7 Hf1\"\n_cell_length_a 8.53691573\n_cell_length_b 8.53691573\n_cell_length_c 8.53691573\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.695859 0.695859 0.30414100000000005 1.0000\n Sc Sc2 1.0 0.30414099999999994 0.695859 0.30414100000000005 1.0000\n Sc Sc3 1.0 0.6958589999999999 0.30414099999999994 0.30414100000000005 1.0000\n Sc Sc4 1.0 0.30414100000000005 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc5 1.0 0.6958589999999999 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc6 1.0 0.3041410000000003 0.6958589999999996 0.6958590000000002 1.0000\n Al Al1 1.0 0.8805950000000001 0.8805949999999997 0.35821600000000003 1.0000\n Al Al2 1.0 0.8805949999999999 0.35821600000000003 0.880595 1.0000\n Al Al3 1.0 0.358216 0.880595 0.880595 1.0000\n Al Al4 1.0 0.8805949999999999 0.880595 0.880595 1.0000\n Al Al5 1.0 0.11940500000000003 0.11940499999999997 0.641784 1.0000\n Al Al6 1.0 0.11940500000000012 0.6417839999999997 0.11940500000000004 1.0000\n Al Al7 1.0 0.641784 0.11940499999999997 0.11940500000000004 1.0000\n Al Al8 1.0 0.11940500000000003 0.11940499999999997 0.11940500000000004 1.0000\n Al Al9 1.0 0.6663610000000001 0.6663609999999996 0.0009170000000000002 1.0000\n Al Al10 1.0 0.666361 0.0009170000000000073 0.666361 1.0000\n Al Al11 1.0 0.0009170000000001025 0.6663609999999999 0.666361 1.0000\n Al Al12 1.0 0.6663610000000003 0.6663609999999999 0.666361 1.0000\n Al Al13 1.0 0.3336389999999999 0.33363899999999985 0.9990830000000004 1.0000\n Al Al14 1.0 0.33363900000000035 0.9990829999999994 0.333639 1.0000\n Al Al15 1.0 0.999083 0.33363899999999985 0.333639 1.0000\n Al Al16 1.0 0.33363900000000013 0.33363899999999985 0.333639 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.5 1.0000\n Ni Ni3 1.0 0.4999999999999998 0.0 0.5 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.5 1.0000\n Ni Ni5 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni6 1.0 5.2019865709751196e-17 0.4999999999999998 0.0 1.0000\n Ni Ni7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Hf Hf1 1.0 0.6918177739999999 0.6006519459999999 0.35376514000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a32d17e-b8b2-48d9-87f1-81d2d1db73a4", "mp_id": "mp-1192051", "action_prompt": "Insert a Ne atom in the line between atoms at indices 12 and 11, and the inserted atom must be 4.16 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd5Ni19\n_chemical_formula_sum \"Nd5 Ni19\"\n_cell_length_a 4.97905961\n_cell_length_b 4.97906\n_cell_length_c 16.36139454\n_cell_angle_alpha 81.24794759999999\n_cell_angle_beta 81.24794681\n_cell_angle_gamma 59.99999743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.921889 0.921889 0.234334 1.0000\n Nd Nd3 1.0 0.07811099999999996 0.07811100000000004 0.765666 1.0000\n Nd Nd4 1.0 0.8483400000000002 0.8483399999999996 0.454981 1.0000\n Nd Nd5 1.0 0.15166 0.15165999999999996 0.545019 1.0000\n Ni Ni1 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.748727 0.748727 0.75382 1.0000\n Ni Ni3 1.0 0.251273 0.251273 0.24618 1.0000\n Ni Ni4 1.0 0.6666509999999999 0.666651 4.8e-05 1.0000\n Ni Ni5 1.0 0.33334899999999995 0.33334900000000006 0.999952 1.0000\n Ni Ni6 1.0 0.585007 0.585007 0.244979 1.0000\n Ni Ni7 1.0 0.414993 0.41499300000000006 0.755021 1.0000\n Ni Ni8 1.0 0.377827 0.377827 0.367803 1.0000\n Ni Ni9 1.0 0.876542000000001 0.377827 0.367803 1.0000\n Ni Ni10 1.0 0.377827 0.876542 0.367803 1.0000\n Ni Ni11 1.0 0.6221729999999996 0.622173 0.632197 1.0000\n Ni Ni12 1.0 0.12345799999999998 0.622173 0.632197 1.0000\n Ni Ni13 1.0 0.6221729999999999 0.12345799999999998 0.632197 1.0000\n Ni Ni14 1.0 0.45917199999999997 0.459172 0.121894 1.0000\n Ni Ni15 1.0 0.9597619999999999 0.459172 0.121894 1.0000\n Ni Ni16 1.0 0.4591719999999998 0.959762 0.121894 1.0000\n Ni Ni17 1.0 0.5408280000000003 0.540828 0.878106 1.0000\n Ni Ni18 1.0 0.040238000000000024 0.540828 0.878106 1.0000\n Ni Ni19 1.0 0.5408280000000001 0.04023799999999997 0.878106 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd5Ni19Ne\n_chemical_formula_sum \"Nd5 Ni19 Ne1\"\n_cell_length_a 4.97905961\n_cell_length_b 4.97906\n_cell_length_c 16.36139454\n_cell_angle_alpha 81.24794759999999\n_cell_angle_beta 81.24794681\n_cell_angle_gamma 59.99999743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.921889 0.921889 0.234334 1.0000\n Nd Nd3 1.0 0.07811099999999996 0.07811100000000004 0.765666 1.0000\n Nd Nd4 1.0 0.8483400000000002 0.8483399999999996 0.454981 1.0000\n Nd Nd5 1.0 0.15166 0.15165999999999996 0.545019 1.0000\n Ni Ni1 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.748727 0.748727 0.75382 1.0000\n Ni Ni3 1.0 0.251273 0.251273 0.24618 1.0000\n Ni Ni4 1.0 0.6666509999999999 0.666651 4.8e-05 1.0000\n Ni Ni5 1.0 0.33334899999999995 0.33334900000000006 0.999952 1.0000\n Ni Ni6 1.0 0.585007 0.585007 0.244979 1.0000\n Ni Ni7 1.0 0.414993 0.41499300000000006 0.755021 1.0000\n Ni Ni8 1.0 0.377827 0.377827 0.367803 1.0000\n Ni Ni9 1.0 0.876542000000001 0.377827 0.367803 1.0000\n Ni Ni10 1.0 0.377827 0.876542 0.367803 1.0000\n Ni Ni11 1.0 0.6221729999999996 0.622173 0.632197 1.0000\n Ni Ni12 1.0 0.12345799999999998 0.622173 0.632197 1.0000\n Ni Ni13 1.0 0.6221729999999999 0.12345799999999998 0.632197 1.0000\n Ni Ni14 1.0 0.45917199999999997 0.459172 0.121894 1.0000\n Ni Ni15 1.0 0.9597619999999999 0.459172 0.121894 1.0000\n Ni Ni16 1.0 0.4591719999999998 0.959762 0.121894 1.0000\n Ni Ni17 1.0 0.5408280000000003 0.540828 0.878106 1.0000\n Ni Ni18 1.0 0.040238000000000024 0.540828 0.878106 1.0000\n Ni Ni19 1.0 0.5408280000000001 0.04023799999999997 0.878106 1.0000\n Ne Ne1 1.0 0.4019849000000001 0.4019849 0.6194947000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb9d18b9-836c-437d-a24b-8af166c01944", "mp_id": "mp-1212483", "action_prompt": "Insert a Db atom in the line between atoms at indices 28 and 10, and the inserted atom must be 3.44 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg16P4H4N4O28Db\n_chemical_formula_sum \"Hg16 P4 H4 N4 O28 Db1\"\n_cell_length_a 6.12443421\n_cell_length_b 8.318202\n_cell_length_c 19.35441814\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.12338898\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.963023 0.459084 0.230764 1.0000\n Hg Hg2 1.0 0.036977 0.540916 0.769236 1.0000\n Hg Hg3 1.0 0.5369769999999999 0.9590840000000004 0.269236 1.0000\n Hg Hg4 1.0 0.4630230000000001 0.040916 0.730764 1.0000\n Hg Hg5 1.0 0.814198 0.726036 0.037025 1.0000\n Hg Hg6 1.0 0.185802 0.273964 0.962975 1.0000\n Hg Hg7 1.0 0.6858020000000001 0.22603600000000007 0.46297499999999997 1.0000\n Hg Hg8 1.0 0.314198 0.7739640000000003 0.537025 1.0000\n Hg Hg9 1.0 0.564792 0.5045800000000003 0.26946799999999993 1.0000\n Hg Hg10 1.0 0.43520800000000004 0.4954200000000001 0.730532 1.0000\n Hg Hg11 1.0 0.935208 0.00458 0.230532 1.0000\n Hg Hg12 1.0 0.06479199999999999 0.99542 0.7694679999999999 1.0000\n Hg Hg13 1.0 0.6758450000000001 0.423897 0.068837 1.0000\n Hg Hg14 1.0 0.324155 0.5761030000000004 0.931163 1.0000\n Hg Hg15 1.0 0.824155 0.923897 0.431163 1.0000\n Hg Hg16 1.0 0.175845 0.076103 0.568837 1.0000\n P P1 1.0 0.234756 0.725441 0.363739 1.0000\n P P2 1.0 0.7652440000000001 0.274559 0.636261 1.0000\n P P3 1.0 0.265244 0.22544100000000009 0.136261 1.0000\n P P4 1.0 0.734756 0.774559 0.863739 1.0000\n H H1 1.0 0.783665 0.9209720000000003 0.05916999999999999 1.0000\n H H2 1.0 0.21633500000000003 0.079028 0.94083 1.0000\n H H3 1.0 0.716335 0.4209720000000002 0.44083 1.0000\n H H4 1.0 0.283665 0.579028 0.55917 1.0000\n N N1 1.0 0.234749 0.243325 0.374814 1.0000\n N N2 1.0 0.765251 0.756675 0.625186 1.0000\n N N3 1.0 0.265251 0.743325 0.125186 1.0000\n N N4 1.0 0.734749 0.256675 0.874814 1.0000\n O O1 1.0 0.074585 0.22671 0.082592 1.0000\n O O2 1.0 0.925415 0.7732900000000004 0.917408 1.0000\n O O3 1.0 0.425415 0.72671 0.417408 1.0000\n O O4 1.0 0.574585 0.27329 0.582592 1.0000\n O O5 1.0 0.25498 0.575896 0.3145879999999999 1.0000\n O O6 1.0 0.74502 0.424104 0.6854119999999999 1.0000\n O O7 1.0 0.24502 0.075896 0.185412 1.0000\n O O8 1.0 0.75498 0.924104 0.814588 1.0000\n O O9 1.0 0.23826300000000003 0.885265 0.320228 1.0000\n O O10 1.0 0.761737 0.114735 0.679772 1.0000\n O O11 1.0 0.261737 0.385265 0.179772 1.0000\n O O12 1.0 0.738263 0.614735 0.820228 1.0000\n O O13 1.0 0.089327 0.735618 0.1596 1.0000\n O O14 1.0 0.910673 0.264382 0.8404 1.0000\n O O15 1.0 0.41067299999999995 0.235618 0.3404 1.0000\n O O16 1.0 0.589327 0.764382 0.6596 1.0000\n O O17 1.0 0.252873 0.752806 0.05983 1.0000\n O O18 1.0 0.747127 0.24719400000000002 0.94017 1.0000\n O O19 1.0 0.247127 0.252806 0.44017 1.0000\n O O20 1.0 0.7528730000000001 0.747194 0.55983 1.0000\n O O21 1.0 0.006288000000000007 0.710748 0.396931 1.0000\n O O22 1.0 0.993712 0.289252 0.6030689999999999 1.0000\n O O23 1.0 0.493712 0.210748 0.10306899999999998 1.0000\n O O24 1.0 0.506288 0.7892520000000001 0.8969309999999999 1.0000\n O O25 1.0 0.44808500000000007 0.7410180000000003 0.15581199999999998 1.0000\n O O26 1.0 0.551915 0.258982 0.844188 1.0000\n O O27 1.0 0.051914999999999996 0.241018 0.344188 1.0000\n O O28 1.0 0.948085 0.758982 0.655812 1.0000\n Db Db1 1.0 0.5496488960000001 0.10409423999999999 0.16425488 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8af04a98-fb88-4100-a236-3bcd73a297c0", "mp_id": "mp-1193413", "action_prompt": "Insert a Cd atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.69 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc2H6C6O12\n_chemical_formula_sum \"Sc2 H6 C6 O12\"\n_cell_length_a 7.24803859\n_cell_length_b 7.24803859\n_cell_length_c 7.24803788\n_cell_angle_alpha 103.80513496000002\n_cell_angle_beta 103.80513496000002\n_cell_angle_gamma 103.8051398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.49999999999999983 0.5 0.5 1.0000\n Sc Sc2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.05145399999999998 0.7499999999999999 0.448546 1.0000\n H H2 1.0 0.44854599999999994 0.05145400000000004 0.7500000000000001 1.0000\n H H3 1.0 0.7499999999999997 0.448546 0.05145400000000002 1.0000\n H H4 1.0 0.9485459999999997 0.25 0.5514540000000001 1.0000\n H H5 1.0 0.551454 0.9485459999999998 0.25 1.0000\n H H6 1.0 0.25 0.551454 0.9485460000000003 1.0000\n C C1 1.0 0.9543929999999998 0.7499999999999999 0.545607 1.0000\n C C2 1.0 0.545607 0.954393 0.7500000000000001 1.0000\n C C3 1.0 0.7499999999999997 0.5456070000000001 0.9543930000000003 1.0000\n C C4 1.0 0.04560700000000002 0.25 0.4543930000000001 1.0000\n C C5 1.0 0.4543929999999998 0.045607 0.25 1.0000\n C C6 1.0 0.24999999999999992 0.454393 0.045607000000000016 1.0000\n O O1 1.0 0.7866799999999999 0.614576 0.4782060000000002 1.0000\n O O2 1.0 0.47820599999999985 0.7866799999999998 0.614576 1.0000\n O O3 1.0 0.6145759999999997 0.478206 0.78668 1.0000\n O O4 1.0 0.9782059999999997 0.11457599999999998 0.28668 1.0000\n O O5 1.0 0.2866799999999998 0.9782059999999998 0.11457600000000004 1.0000\n O O6 1.0 0.11457600000000003 0.28668000000000005 0.9782060000000001 1.0000\n O O7 1.0 0.21331999999999995 0.385424 0.521794 1.0000\n O O8 1.0 0.521794 0.21331999999999998 0.38542400000000004 1.0000\n O O9 1.0 0.3854239999999999 0.521794 0.2133200000000001 1.0000\n O O10 1.0 0.021794000000000036 0.885424 0.7133200000000002 1.0000\n O O11 1.0 0.7133199999999997 0.02179400000000006 0.8854240000000002 1.0000\n O O12 1.0 0.8854239999999997 0.71332 0.021794 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc2H6C6O12Cd\n_chemical_formula_sum \"Sc2 H6 C6 O12 Cd1\"\n_cell_length_a 7.24803859\n_cell_length_b 7.24803859\n_cell_length_c 7.24803788\n_cell_angle_alpha 103.80513496000002\n_cell_angle_beta 103.80513496000002\n_cell_angle_gamma 103.8051398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.49999999999999983 0.5 0.5 1.0000\n Sc Sc2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.05145399999999998 0.7499999999999999 0.448546 1.0000\n H H2 1.0 0.44854599999999994 0.05145400000000004 0.7500000000000001 1.0000\n H H3 1.0 0.7499999999999997 0.448546 0.05145400000000002 1.0000\n H H4 1.0 0.9485459999999997 0.25 0.5514540000000001 1.0000\n H H5 1.0 0.551454 0.9485459999999998 0.25 1.0000\n H H6 1.0 0.25 0.551454 0.9485460000000003 1.0000\n C C1 1.0 0.9543929999999998 0.7499999999999999 0.545607 1.0000\n C C2 1.0 0.545607 0.954393 0.7500000000000001 1.0000\n C C3 1.0 0.7499999999999997 0.5456070000000001 0.9543930000000003 1.0000\n C C4 1.0 0.04560700000000002 0.25 0.4543930000000001 1.0000\n C C5 1.0 0.4543929999999998 0.045607 0.25 1.0000\n C C6 1.0 0.24999999999999992 0.454393 0.045607000000000016 1.0000\n O O1 1.0 0.7866799999999999 0.614576 0.4782060000000002 1.0000\n O O2 1.0 0.47820599999999985 0.7866799999999998 0.614576 1.0000\n O O3 1.0 0.6145759999999997 0.478206 0.78668 1.0000\n O O4 1.0 0.9782059999999997 0.11457599999999998 0.28668 1.0000\n O O5 1.0 0.2866799999999998 0.9782059999999998 0.11457600000000004 1.0000\n O O6 1.0 0.11457600000000003 0.28668000000000005 0.9782060000000001 1.0000\n O O7 1.0 0.21331999999999995 0.385424 0.521794 1.0000\n O O8 1.0 0.521794 0.21331999999999998 0.38542400000000004 1.0000\n O O9 1.0 0.3854239999999999 0.521794 0.2133200000000001 1.0000\n O O10 1.0 0.021794000000000036 0.885424 0.7133200000000002 1.0000\n O O11 1.0 0.7133199999999997 0.02179400000000006 0.8854240000000002 1.0000\n O O12 1.0 0.8854239999999997 0.71332 0.021794 1.0000\n Cd Cd1 1.0 0.2940772119999999 0.323188394 0.6327343940000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "816d920e-1463-4a25-9219-8cdba84ebf5d", "mp_id": "mp-1288374", "action_prompt": "Insert a Th atom in the line between atoms at indices 7 and 3, and the inserted atom must be 1.65 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V6O8\n_chemical_formula_sum \"Li2 V6 O8\"\n_cell_length_a 5.29613539\n_cell_length_b 6.036295529999999\n_cell_length_c 5.30003472\n_cell_angle_alpha 89.99997619\n_cell_angle_beta 110.55590711999999\n_cell_angle_gamma 89.99976383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 7.000000000000001e-06 0.005495000000000001 5e-06 1.0000\n Li Li2 1.0 0.499999 0.494772 0.500001 1.0000\n V V1 1.0 1.0000000000000002e-06 0.505387 1.0000000000000002e-06 1.0000\n V V2 1.0 0.500002 0.998174 0.500002 1.0000\n V V3 1.0 0.500003 0.250128 2e-06 1.0000\n V V4 1.0 0.499992 0.7492290000000001 0.999995 1.0000\n V V5 1.0 0.9999930000000001 0.250126 0.499993 1.0000\n V V6 1.0 1.99999999997729e-06 0.7479170000000002 0.4999999999999999 1.0000\n O O1 1.0 0.7396410000000001 0.241222 0.743112 1.0000\n O O2 1.0 0.254001 0.7588080000000001 0.261954 1.0000\n O O3 1.0 0.260363 0.241222 0.256895 1.0000\n O O4 1.0 0.746006 0.7588070000000001 0.73805 1.0000\n O O5 1.0 0.247869 0.9921100000000002 0.736972 1.0000\n O O6 1.0 0.758501 0.507251 0.256134 1.0000\n O O7 1.0 0.241496 0.507247 0.743857 1.0000\n O O8 1.0 0.752126 0.992102 0.263026 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V6O8Th\n_chemical_formula_sum \"Li2 V6 O8 Th1\"\n_cell_length_a 5.29613539\n_cell_length_b 6.036295529999999\n_cell_length_c 5.30003472\n_cell_angle_alpha 89.99997619\n_cell_angle_beta 110.55590711999999\n_cell_angle_gamma 89.99976383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 7.000000000000001e-06 0.005495000000000001 5e-06 1.0000\n Li Li2 1.0 0.499999 0.494772 0.500001 1.0000\n V V1 1.0 1.0000000000000002e-06 0.505387 1.0000000000000002e-06 1.0000\n V V2 1.0 0.500002 0.998174 0.500002 1.0000\n V V3 1.0 0.500003 0.250128 2e-06 1.0000\n V V4 1.0 0.499992 0.7492290000000001 0.999995 1.0000\n V V5 1.0 0.9999930000000001 0.250126 0.499993 1.0000\n V V6 1.0 1.99999999997729e-06 0.7479170000000002 0.4999999999999999 1.0000\n O O1 1.0 0.7396410000000001 0.241222 0.743112 1.0000\n O O2 1.0 0.254001 0.7588080000000001 0.261954 1.0000\n O O3 1.0 0.260363 0.241222 0.256895 1.0000\n O O4 1.0 0.746006 0.7588070000000001 0.73805 1.0000\n O O5 1.0 0.247869 0.9921100000000002 0.736972 1.0000\n O O6 1.0 0.758501 0.507251 0.256134 1.0000\n O O7 1.0 0.241496 0.507247 0.743857 1.0000\n O O8 1.0 0.752126 0.992102 0.263026 1.0000\n Th Th1 1.0 0.27050199999999996 0.8833060370000001 0.5000010819999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "593eb991-5b3c-4d06-a61d-89cd11fb0b3b", "mp_id": "mp-1188903", "action_prompt": "Insert a Kr atom in the line between atoms at indices 16 and 12, and the inserted atom must be 1.14 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt2Cl8O10\n_chemical_formula_sum \"Pt2 Cl8 O10\"\n_cell_length_a 6.72995708\n_cell_length_b 6.72995708\n_cell_length_c 11.18924611\n_cell_angle_alpha 86.88463148\n_cell_angle_beta 86.88463148\n_cell_angle_gamma 106.93266609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.16478900000000007 0.813022 0.8977510000000001 1.0000\n Pt Pt2 1.0 0.813022 0.16478900000000002 0.397751 1.0000\n Cl Cl1 1.0 0.4505280000000001 0.11039499999999998 0.8619350000000002 1.0000\n Cl Cl2 1.0 0.11039500000000001 0.45052800000000004 0.36193500000000006 1.0000\n Cl Cl3 1.0 0.8763809999999999 0.514786 0.9142430000000001 1.0000\n Cl Cl4 1.0 0.5147860000000001 0.876381 0.41424300000000003 1.0000\n Cl Cl5 1.0 0.01630800000000004 0.9468380000000001 0.357308 1.0000\n Cl Cl6 1.0 0.946838 0.016307999999999993 0.857308 1.0000\n Cl Cl7 1.0 0.13494600000000015 0.8467270000000002 0.098083 1.0000\n Cl Cl8 1.0 0.846727 0.13494600000000007 0.598083 1.0000\n O O1 1.0 0.14354400000000003 0.775551 0.659907 1.0000\n O O2 1.0 0.775551 0.14354400000000003 0.159907 1.0000\n O O3 1.0 0.64531 0.3357990000000001 0.388756 1.0000\n O O4 1.0 0.335799 0.64531 0.888756 1.0000\n O O5 1.0 0.42130800000000007 0.365341 0.584868 1.0000\n O O6 1.0 0.3653410000000002 0.4213080000000001 0.084868 1.0000\n O O7 1.0 0.520809 0.464226 0.140862 1.0000\n O O8 1.0 0.4642260000000001 0.520809 0.6408620000000002 1.0000\n O O9 1.0 0.9751520000000001 0.683041 0.623986 1.0000\n O O10 1.0 0.6830410000000001 0.9751520000000002 0.123986 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt2Cl8O10Kr\n_chemical_formula_sum \"Pt2 Cl8 O10 Kr1\"\n_cell_length_a 6.72995708\n_cell_length_b 6.72995708\n_cell_length_c 11.18924611\n_cell_angle_alpha 86.88463148\n_cell_angle_beta 86.88463148\n_cell_angle_gamma 106.93266609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.16478900000000007 0.813022 0.8977510000000001 1.0000\n Pt Pt2 1.0 0.813022 0.16478900000000002 0.397751 1.0000\n Cl Cl1 1.0 0.4505280000000001 0.11039499999999998 0.8619350000000002 1.0000\n Cl Cl2 1.0 0.11039500000000001 0.45052800000000004 0.36193500000000006 1.0000\n Cl Cl3 1.0 0.8763809999999999 0.514786 0.9142430000000001 1.0000\n Cl Cl4 1.0 0.5147860000000001 0.876381 0.41424300000000003 1.0000\n Cl Cl5 1.0 0.01630800000000004 0.9468380000000001 0.357308 1.0000\n Cl Cl6 1.0 0.946838 0.016307999999999993 0.857308 1.0000\n Cl Cl7 1.0 0.13494600000000015 0.8467270000000002 0.098083 1.0000\n Cl Cl8 1.0 0.846727 0.13494600000000007 0.598083 1.0000\n O O1 1.0 0.14354400000000003 0.775551 0.659907 1.0000\n O O2 1.0 0.775551 0.14354400000000003 0.159907 1.0000\n O O3 1.0 0.64531 0.3357990000000001 0.388756 1.0000\n O O4 1.0 0.335799 0.64531 0.888756 1.0000\n O O5 1.0 0.42130800000000007 0.365341 0.584868 1.0000\n O O6 1.0 0.3653410000000002 0.4213080000000001 0.084868 1.0000\n O O7 1.0 0.520809 0.464226 0.140862 1.0000\n O O8 1.0 0.4642260000000001 0.520809 0.6408620000000002 1.0000\n O O9 1.0 0.9751520000000001 0.683041 0.623986 1.0000\n O O10 1.0 0.6830410000000001 0.9751520000000002 0.123986 1.0000\n Kr Kr1 1.0 0.5666253680000001 0.4169648640000001 0.232086992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "420163c4-3dd7-47b9-89ff-e29b755866b3", "mp_id": "mp-1078939", "action_prompt": "Insert a Bh atom in the line between atoms at indices 1 and 9, and the inserted atom must be 0.86 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2N2F6\n_chemical_formula_sum \"Mn2 N2 F6\"\n_cell_length_a 3.93874\n_cell_length_b 5.671741\n_cell_length_c 5.717897\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F1 1.0 0.0 0.254922 0.279173 1.0000\n F F2 1.0 0.0 0.7549220000000002 0.22082700000000002 1.0000\n F F3 1.0 0.0 0.7450780000000001 0.720827 1.0000\n F F4 1.0 0.0 0.24507800000000005 0.779173 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F6 1.0 0.49999999999999994 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2N2F6Bh\n_chemical_formula_sum \"Mn2 N2 F6 Bh1\"\n_cell_length_a 3.93874\n_cell_length_b 5.671741\n_cell_length_c 5.717897\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n F F1 1.0 0.0 0.254922 0.279173 1.0000\n F F2 1.0 0.0 0.7549220000000002 0.22082700000000002 1.0000\n F F3 1.0 0.0 0.7450780000000001 0.720827 1.0000\n F F4 1.0 0.0 0.24507800000000005 0.779173 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n F F6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Bh Bh1 1.0 0.21749999999999997 0.0 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58899ec1-15ff-4a67-b31a-60b136c7bd43", "mp_id": "mp-1220278", "action_prompt": "Insert a Nd atom in the line between atoms at indices 3 and 15, and the inserted atom must be 1.18 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Fe4Co12B3C\n_chemical_formula_sum \"Nd4 Fe4 Co12 B3 C1\"\n_cell_length_a 5.11753671\n_cell_length_b 5.11753671\n_cell_length_c 13.469371\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000916999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.666667 0.333333 0.24927000000000005 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.75073 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.0 1.0000\n Nd Nd4 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.0 0.0 0.7499240000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.250076 1.0000\n Fe Fe3 1.0 0.333333 0.666667 0.24809900000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.7519010000000004 1.0000\n Co Co1 1.0 0.671734 0.835867 0.101046 1.0000\n Co Co2 1.0 0.666391 0.833195 0.605578 1.0000\n Co Co3 1.0 0.1641330000000001 0.835867 0.101046 1.0000\n Co Co4 1.0 0.16680499999999998 0.833195 0.605578 1.0000\n Co Co5 1.0 0.164133 0.328266 0.101046 1.0000\n Co Co6 1.0 0.166805 0.333609 0.605578 1.0000\n Co Co7 1.0 0.671734 0.835867 0.8989540000000003 1.0000\n Co Co8 1.0 0.666391 0.833195 0.39442200000000005 1.0000\n Co Co9 1.0 0.1641330000000001 0.835867 0.8989540000000003 1.0000\n Co Co10 1.0 0.16680499999999998 0.833195 0.39442200000000005 1.0000\n Co Co11 1.0 0.164133 0.328266 0.8989540000000003 1.0000\n Co Co12 1.0 0.166805 0.333609 0.39442200000000005 1.0000\n B B1 1.0 0.0 0.0 0.5 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n B B3 1.0 0.333333 0.666667 0.5 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Fe4Co12B3CNd\n_chemical_formula_sum \"Nd5 Fe4 Co12 B3 C1\"\n_cell_length_a 5.11753671\n_cell_length_b 5.11753671\n_cell_length_c 13.469371\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000916999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.666667 0.333333 0.24927000000000005 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.75073 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.0 1.0000\n Nd Nd4 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.0 0.0 0.7499240000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.250076 1.0000\n Fe Fe3 1.0 0.333333 0.666667 0.24809900000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.7519010000000004 1.0000\n Co Co1 1.0 0.671734 0.835867 0.101046 1.0000\n Co Co2 1.0 0.666391 0.833195 0.605578 1.0000\n Co Co3 1.0 0.1641330000000001 0.835867 0.101046 1.0000\n Co Co4 1.0 0.16680499999999998 0.833195 0.605578 1.0000\n Co Co5 1.0 0.164133 0.328266 0.101046 1.0000\n Co Co6 1.0 0.166805 0.333609 0.605578 1.0000\n Co Co7 1.0 0.671734 0.835867 0.8989540000000003 1.0000\n Co Co8 1.0 0.666391 0.833195 0.39442200000000005 1.0000\n Co Co9 1.0 0.1641330000000001 0.835867 0.8989540000000003 1.0000\n Co Co10 1.0 0.16680499999999998 0.833195 0.39442200000000005 1.0000\n Co Co11 1.0 0.164133 0.328266 0.8989540000000003 1.0000\n Co Co12 1.0 0.166805 0.333609 0.39442200000000005 1.0000\n B B1 1.0 0.0 0.0 0.5 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n B B3 1.0 0.333333 0.666667 0.5 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd5 1.0 0.6665557719999999 0.5347773859999999 0.457452066 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1efe050-5b9e-4a0b-94de-4118e3cdeeca", "mp_id": "mp-759506", "action_prompt": "Insert a Rb atom in the line between atoms at indices 26 and 34, and the inserted atom must be 0.70 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Cr2P8O28\n_chemical_formula_sum \"Li4 V2 Cr2 P8 O28\"\n_cell_length_a 9.54961884\n_cell_length_b 9.54903466\n_cell_length_c 7.01796071\n_cell_angle_alpha 99.44046031\n_cell_angle_beta 99.45246676999999\n_cell_angle_gamma 118.72051267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.156455 0.019699999999999995 0.677094 1.0000\n Li Li2 1.0 0.7305090000000001 0.09376399999999999 0.32247499999999996 1.0000\n Li Li3 1.0 0.230034 0.59341 0.322937 1.0000\n Li Li4 1.0 0.656325 0.519666 0.677296 1.0000\n V V1 1.0 0.858637 0.357796 0.729305 1.0000\n V V2 1.0 0.892509 0.8916319999999999 0.27096 1.0000\n Cr Cr1 1.0 0.392693 0.392388 0.272398 1.0000\n Cr Cr2 1.0 0.3573819999999999 0.8570529999999998 0.727461 1.0000\n P P1 1.0 0.11053400000000002 0.290406 0.52114 1.0000\n P P2 1.0 0.750901 0.035665999999999976 0.9143899999999999 1.0000\n P P3 1.0 0.253061 0.53621 0.914561 1.0000\n P P4 1.0 0.459403 0.139842 0.477695 1.0000\n P P5 1.0 0.60924 0.789755 0.522692 1.0000\n P P6 1.0 0.7128910000000002 0.4973989999999999 0.08631199999999999 1.0000\n P P7 1.0 0.21521099999999982 0.9985939999999999 0.084794 1.0000\n P P8 1.0 0.9605630000000001 0.640331 0.478486 1.0000\n O O1 1.0 0.074707 0.111649 0.481851 1.0000\n O O2 1.0 0.359449 0.03865300000000004 0.606435 1.0000\n O O3 1.0 0.5828769999999999 0.01755399999999996 0.9163969999999998 1.0000\n O O4 1.0 0.08495500000000014 0.518879 0.919115 1.0000\n O O5 1.0 0.221145 0.373243 0.753618 1.0000\n O O6 1.0 0.376746 0.02864399999999999 0.246159 1.0000\n O O7 1.0 0.23234900000000003 0.16627 0.082401 1.0000\n O O8 1.0 0.21240100000000003 0.39068 0.393245 1.0000\n O O9 1.0 0.452919 0.2989049999999999 0.4910199999999999 1.0000\n O O10 1.0 0.13850900000000002 0.67517 0.518509 1.0000\n O O11 1.0 0.638065 0.175806 0.517906 1.0000\n O O12 1.0 0.863881 0.18721499999999996 0.8510759999999999 1.0000\n O O13 1.0 0.365177 0.688729 0.853507 1.0000\n O O14 1.0 0.21851900000000005 0.911851 0.883312 1.0000\n O O15 1.0 0.7166519999999998 0.412757 0.884828 1.0000\n O O16 1.0 0.338213 0.531507 0.11628299999999998 1.0000\n O O17 1.0 0.837372 0.033579999999999985 0.115635 1.0000\n O O18 1.0 0.06289599999999981 0.8856539999999997 0.147205 1.0000\n O O19 1.0 0.561123 0.385305 0.147872 1.0000\n O O20 1.0 0.5740820000000001 0.611705 0.481585 1.0000\n O O21 1.0 0.4505449999999998 0.7968979999999997 0.508799 1.0000\n O O22 1.0 0.9514670000000001 0.295758 0.505373 1.0000\n O O23 1.0 0.859159 0.537437 0.606067 1.0000\n O O24 1.0 0.7211739999999999 0.8733589999999998 0.753485 1.0000\n O O25 1.0 0.876664 0.529051 0.24676599999999999 1.0000\n O O26 1.0 0.731319 0.6661 0.08235199999999998 1.0000\n O O27 1.0 0.7111919999999999 0.8905929999999996 0.394069 1.0000\n O O28 1.0 0.954509 0.799021 0.495137 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P8O28Rb\n_chemical_formula_sum \"Li4 V2 Cr2 P8 O28 Rb1\"\n_cell_length_a 9.54961884\n_cell_length_b 9.54903466\n_cell_length_c 7.01796071\n_cell_angle_alpha 99.44046031\n_cell_angle_beta 99.45246676999999\n_cell_angle_gamma 118.72051267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.156455 0.019699999999999995 0.677094 1.0000\n Li Li2 1.0 0.7305090000000001 0.09376399999999999 0.32247499999999996 1.0000\n Li Li3 1.0 0.230034 0.59341 0.322937 1.0000\n Li Li4 1.0 0.656325 0.519666 0.677296 1.0000\n V V1 1.0 0.858637 0.357796 0.729305 1.0000\n V V2 1.0 0.892509 0.8916319999999999 0.27096 1.0000\n Cr Cr1 1.0 0.392693 0.392388 0.272398 1.0000\n Cr Cr2 1.0 0.3573819999999999 0.8570529999999998 0.727461 1.0000\n P P1 1.0 0.11053400000000002 0.290406 0.52114 1.0000\n P P2 1.0 0.750901 0.035665999999999976 0.9143899999999999 1.0000\n P P3 1.0 0.253061 0.53621 0.914561 1.0000\n P P4 1.0 0.459403 0.139842 0.477695 1.0000\n P P5 1.0 0.60924 0.789755 0.522692 1.0000\n P P6 1.0 0.7128910000000002 0.4973989999999999 0.08631199999999999 1.0000\n P P7 1.0 0.21521099999999982 0.9985939999999999 0.084794 1.0000\n P P8 1.0 0.9605630000000001 0.640331 0.478486 1.0000\n O O1 1.0 0.074707 0.111649 0.481851 1.0000\n O O2 1.0 0.359449 0.03865300000000004 0.606435 1.0000\n O O3 1.0 0.5828769999999999 0.01755399999999996 0.9163969999999998 1.0000\n O O4 1.0 0.08495500000000014 0.518879 0.919115 1.0000\n O O5 1.0 0.221145 0.373243 0.753618 1.0000\n O O6 1.0 0.376746 0.02864399999999999 0.246159 1.0000\n O O7 1.0 0.23234900000000003 0.16627 0.082401 1.0000\n O O8 1.0 0.21240100000000003 0.39068 0.393245 1.0000\n O O9 1.0 0.452919 0.2989049999999999 0.4910199999999999 1.0000\n O O10 1.0 0.13850900000000002 0.67517 0.518509 1.0000\n O O11 1.0 0.638065 0.175806 0.517906 1.0000\n O O12 1.0 0.863881 0.18721499999999996 0.8510759999999999 1.0000\n O O13 1.0 0.365177 0.688729 0.853507 1.0000\n O O14 1.0 0.21851900000000005 0.911851 0.883312 1.0000\n O O15 1.0 0.7166519999999998 0.412757 0.884828 1.0000\n O O16 1.0 0.338213 0.531507 0.11628299999999998 1.0000\n O O17 1.0 0.837372 0.033579999999999985 0.115635 1.0000\n O O18 1.0 0.06289599999999981 0.8856539999999997 0.147205 1.0000\n O O19 1.0 0.561123 0.385305 0.147872 1.0000\n O O20 1.0 0.5740820000000001 0.611705 0.481585 1.0000\n O O21 1.0 0.4505449999999998 0.7968979999999997 0.508799 1.0000\n O O22 1.0 0.9514670000000001 0.295758 0.505373 1.0000\n O O23 1.0 0.859159 0.537437 0.606067 1.0000\n O O24 1.0 0.7211739999999999 0.8733589999999998 0.753485 1.0000\n O O25 1.0 0.876664 0.529051 0.24676599999999999 1.0000\n O O26 1.0 0.731319 0.6661 0.08235199999999998 1.0000\n O O27 1.0 0.7111919999999999 0.8905929999999996 0.394069 1.0000\n O O28 1.0 0.954509 0.799021 0.495137 1.0000\n Rb Rb1 1.0 0.623599904 0.215191812 0.44833960799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee1387c8-4960-4575-ad26-2793ccf24ea0", "mp_id": "mp-1305999", "action_prompt": "Insert a Po atom in the line between atoms at indices 1 and 10, and the inserted atom must be 0.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3TiNi4O8\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3TiNi4O8Po\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8 Po1\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n Po Po1 1.0 0.4441636400000001 0.5570755000000001 0.5000295499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e43b3a13-7cfe-4d2b-862b-d0b78049e529", "mp_id": "mp-27868", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 7, and the inserted atom must be 3.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2N2Cl8\n_chemical_formula_sum \"V2 N2 Cl8\"\n_cell_length_a 5.997518\n_cell_length_b 7.67355423\n_cell_length_c 8.21960348\n_cell_angle_alpha 108.13733024\n_cell_angle_beta 93.89048598\n_cell_angle_gamma 112.8321924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.258475 0.49623700000000004 0.143015 1.0000\n V V2 1.0 0.741525 0.503763 0.856985 1.0000\n N N1 1.0 0.912486 0.648379 0.7582590000000003 1.0000\n N N2 1.0 0.08751400000000001 0.3516210000000001 0.24174100000000007 1.0000\n Cl Cl1 1.0 0.917931 0.20192999999999997 0.326855 1.0000\n Cl Cl2 1.0 0.08206900000000024 0.79807 0.673145 1.0000\n Cl Cl3 1.0 0.467622 0.2508290000000001 0.6244860000000001 1.0000\n Cl Cl4 1.0 0.532378 0.749171 0.375514 1.0000\n Cl Cl5 1.0 0.529199 0.693203 0.953731 1.0000\n Cl Cl6 1.0 0.470801 0.306797 0.046269 1.0000\n Cl Cl7 1.0 0.9608610000000002 0.299311 0.858177 1.0000\n Cl Cl8 1.0 0.039139000000000014 0.700689 0.141823 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2N2Cl8La\n_chemical_formula_sum \"V2 N2 Cl8 La1\"\n_cell_length_a 5.997518\n_cell_length_b 7.67355423\n_cell_length_c 8.21960348\n_cell_angle_alpha 108.13733024\n_cell_angle_beta 93.89048598\n_cell_angle_gamma 112.8321924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.258475 0.49623700000000004 0.143015 1.0000\n V V2 1.0 0.741525 0.503763 0.856985 1.0000\n N N1 1.0 0.912486 0.648379 0.7582590000000003 1.0000\n N N2 1.0 0.08751400000000001 0.3516210000000001 0.24174100000000007 1.0000\n Cl Cl1 1.0 0.917931 0.20192999999999997 0.326855 1.0000\n Cl Cl2 1.0 0.08206900000000024 0.79807 0.673145 1.0000\n Cl Cl3 1.0 0.467622 0.2508290000000001 0.6244860000000001 1.0000\n Cl Cl4 1.0 0.532378 0.749171 0.375514 1.0000\n Cl Cl5 1.0 0.529199 0.693203 0.953731 1.0000\n Cl Cl6 1.0 0.470801 0.306797 0.046269 1.0000\n Cl Cl7 1.0 0.9608610000000002 0.299311 0.858177 1.0000\n Cl Cl8 1.0 0.039139000000000014 0.700689 0.141823 1.0000\n La La1 1.0 0.514440588 0.6111302660000001 0.44447924400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfc1823e-bffc-46b4-a7d0-dcae96a5f43f", "mp_id": "mp-1224356", "action_prompt": "Insert a B atom in the line between atoms at indices 8 and 5, and the inserted atom must be 16.80 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge5Te4Se\n_chemical_formula_sum \"Ge5 Te4 Se1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge5Te4SeB\n_chemical_formula_sum \"Ge5 Te4 Se1 B1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.6560627900000001 0.6560627899999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f48960b1-1957-4b7b-b699-2509ab880629", "mp_id": "mp-756136", "action_prompt": "Insert a Mn atom in the line between atoms at indices 22 and 16, and the inserted atom must be 3.16 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Pb4I16\n_chemical_formula_sum \"Ca4 Pb4 I16\"\n_cell_length_a 7.828612\n_cell_length_b 9.521077\n_cell_length_c 17.60842554\n_cell_angle_alpha 60.66186524\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.3720490000000002 0.7881079999999999 0.620237 1.0000\n Ca Ca2 1.0 0.12795100000000004 0.7881080000000001 0.12023699999999996 1.0000\n Ca Ca3 1.0 0.872049 0.21189200000000025 0.8797629999999996 1.0000\n Ca Ca4 1.0 0.6279510000000004 0.21189199999999997 0.379763 1.0000\n Pb Pb1 1.0 0.07377200000000005 0.7574940000000004 0.8641389999999997 1.0000\n Pb Pb2 1.0 0.42622800000000016 0.757494 0.364139 1.0000\n Pb Pb3 1.0 0.573772 0.2425060000000003 0.6358609999999997 1.0000\n Pb Pb4 1.0 0.9262280000000002 0.242506 0.135861 1.0000\n I I1 1.0 0.20797100000000007 0.035864999999999994 0.667418 1.0000\n I I2 1.0 0.292029 0.035865000000000084 0.16741799999999993 1.0000\n I I3 1.0 0.717555 0.9708390000000002 0.5790849999999997 1.0000\n I I4 1.0 0.7824450000000003 0.970839 0.079085 1.0000\n I I5 1.0 0.26347800000000016 0.5326080000000004 0.8057889999999996 1.0000\n I I6 1.0 0.2815230000000002 0.5361660000000003 0.5594529999999996 1.0000\n I I7 1.0 0.236522 0.5326080000000001 0.305789 1.0000\n I I8 1.0 0.781523 0.46383400000000036 0.9405469999999997 1.0000\n I I9 1.0 0.218477 0.536166 0.059453 1.0000\n I I10 1.0 0.7634780000000003 0.4673920000000001 0.694211 1.0000\n I I11 1.0 0.7184770000000004 0.463834 0.440547 1.0000\n I I12 1.0 0.736522 0.4673920000000001 0.1942109999999999 1.0000\n I I13 1.0 0.217555 0.029161000000000277 0.9209149999999997 1.0000\n I I14 1.0 0.282445 0.029161000000000138 0.4209149999999998 1.0000\n I I15 1.0 0.707971 0.964135 0.832582 1.0000\n I I16 1.0 0.7920290000000003 0.964135 0.332582 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Pb4I16Mn\n_chemical_formula_sum \"Ca4 Pb4 I16 Mn1\"\n_cell_length_a 7.828612\n_cell_length_b 9.521077\n_cell_length_c 17.60842554\n_cell_angle_alpha 60.66186524\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.3720490000000002 0.7881079999999999 0.620237 1.0000\n Ca Ca2 1.0 0.12795100000000004 0.7881080000000001 0.12023699999999996 1.0000\n Ca Ca3 1.0 0.872049 0.21189200000000025 0.8797629999999996 1.0000\n Ca Ca4 1.0 0.6279510000000004 0.21189199999999997 0.379763 1.0000\n Pb Pb1 1.0 0.07377200000000005 0.7574940000000004 0.8641389999999997 1.0000\n Pb Pb2 1.0 0.42622800000000016 0.757494 0.364139 1.0000\n Pb Pb3 1.0 0.573772 0.2425060000000003 0.6358609999999997 1.0000\n Pb Pb4 1.0 0.9262280000000002 0.242506 0.135861 1.0000\n I I1 1.0 0.20797100000000007 0.035864999999999994 0.667418 1.0000\n I I2 1.0 0.292029 0.035865000000000084 0.16741799999999993 1.0000\n I I3 1.0 0.717555 0.9708390000000002 0.5790849999999997 1.0000\n I I4 1.0 0.7824450000000003 0.970839 0.079085 1.0000\n I I5 1.0 0.26347800000000016 0.5326080000000004 0.8057889999999996 1.0000\n I I6 1.0 0.2815230000000002 0.5361660000000003 0.5594529999999996 1.0000\n I I7 1.0 0.236522 0.5326080000000001 0.305789 1.0000\n I I8 1.0 0.781523 0.46383400000000036 0.9405469999999997 1.0000\n I I9 1.0 0.218477 0.536166 0.059453 1.0000\n I I10 1.0 0.7634780000000003 0.4673920000000001 0.694211 1.0000\n I I11 1.0 0.7184770000000004 0.463834 0.440547 1.0000\n I I12 1.0 0.736522 0.4673920000000001 0.1942109999999999 1.0000\n I I13 1.0 0.217555 0.029161000000000277 0.9209149999999997 1.0000\n I I14 1.0 0.282445 0.029161000000000138 0.4209149999999998 1.0000\n I I15 1.0 0.707971 0.964135 0.832582 1.0000\n I I16 1.0 0.7920290000000003 0.964135 0.332582 1.0000\n Mn Mn1 1.0 0.613988152 0.881964952 0.684141232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "defdc79e-4bee-44d4-b3da-cef8a6d999e9", "mp_id": "mp-849219", "action_prompt": "Insert a Pt atom in the line between atoms at indices 9 and 15, and the inserted atom must be 0.46 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6O8F4\n_chemical_formula_sum \"V6 O8 F4\"\n_cell_length_a 10.46643444\n_cell_length_b 10.466434439999999\n_cell_length_c 3.065376\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 143.4460713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.006670000000000104 0.9933300000000003 0.0 1.0000\n V V2 1.0 0.16591800000000043 0.8340820000000002 0.4999999999999999 1.0000\n V V3 1.0 0.5070400000000002 0.4929600000000001 0.4999999999999999 1.0000\n V V4 1.0 0.667066 0.332934 0.0 1.0000\n V V5 1.0 0.32634600000000036 0.6736540000000002 0.0 1.0000\n V V6 1.0 0.8277250000000002 0.172275 0.4999999999999999 1.0000\n O O1 1.0 0.06973800000000017 0.930262 0.4999999999999999 1.0000\n O O2 1.0 0.6947540000000002 0.6939220000000003 0.0 1.0000\n O O3 1.0 0.30607800000000007 0.3052460000000001 0.0 1.0000\n O O4 1.0 0.6199760000000003 0.954755 0.0 1.0000\n O O5 1.0 0.6014270000000002 0.398573 0.4999999999999999 1.0000\n O O6 1.0 0.2653130000000002 0.734687 0.4999999999999999 1.0000\n O O7 1.0 0.7298950000000001 0.27010500000000004 0.4999999999999999 1.0000\n O O8 1.0 0.04524499999999999 0.380024 0.0 1.0000\n F F1 1.0 0.972013 0.638054 0.0 1.0000\n F F2 1.0 0.39856300000000006 0.6014370000000001 0.4999999999999999 1.0000\n F F3 1.0 0.361946 0.027987 0.0 1.0000\n F F4 1.0 0.9339909999999998 0.066009 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6O8F4Pt\n_chemical_formula_sum \"V6 O8 F4 Pt1\"\n_cell_length_a 10.46643444\n_cell_length_b 10.466434439999999\n_cell_length_c 3.065376\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 143.4460713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.006670000000000104 0.9933300000000003 0.0 1.0000\n V V2 1.0 0.16591800000000043 0.8340820000000002 0.4999999999999999 1.0000\n V V3 1.0 0.5070400000000002 0.4929600000000001 0.4999999999999999 1.0000\n V V4 1.0 0.667066 0.332934 0.0 1.0000\n V V5 1.0 0.32634600000000036 0.6736540000000002 0.0 1.0000\n V V6 1.0 0.8277250000000002 0.172275 0.4999999999999999 1.0000\n O O1 1.0 0.06973800000000017 0.930262 0.4999999999999999 1.0000\n O O2 1.0 0.6947540000000002 0.6939220000000003 0.0 1.0000\n O O3 1.0 0.30607800000000007 0.3052460000000001 0.0 1.0000\n O O4 1.0 0.6199760000000003 0.954755 0.0 1.0000\n O O5 1.0 0.6014270000000002 0.398573 0.4999999999999999 1.0000\n O O6 1.0 0.2653130000000002 0.734687 0.4999999999999999 1.0000\n O O7 1.0 0.7298950000000001 0.27010500000000004 0.4999999999999999 1.0000\n O O8 1.0 0.04524499999999999 0.380024 0.0 1.0000\n F F1 1.0 0.972013 0.638054 0.0 1.0000\n F F2 1.0 0.39856300000000006 0.6014370000000001 0.4999999999999999 1.0000\n F F3 1.0 0.361946 0.027987 0.0 1.0000\n F F4 1.0 0.9339909999999998 0.066009 0.4999999999999999 1.0000\n Pt Pt1 1.0 0.5827786160000002 0.8953975760000001 0.08399999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfcdeaa8-c9ef-4c36-9c1e-40cc47778df4", "mp_id": "mp-7492", "action_prompt": "Insert a Gd atom in the line between atoms at indices 8 and 5, and the inserted atom must be 1.50 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2B2O6\n_chemical_formula_sum \"La2 B2 O6\"\n_cell_length_a 4.17942406\n_cell_length_b 5.08865142\n_cell_length_c 6.314355319999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.68584388\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6206613200000001 0.25 0.7756034100000001 1.0000\n La La2 1.0 0.37933868 0.75 0.22439659000000003 1.0000\n B B1 1.0 0.99691267 0.25 0.25327063 1.0000\n B B2 1.0 0.003087329999999967 0.75 0.74672937 1.0000\n O O1 1.0 0.84126251 0.01696247 0.1722039 1.0000\n O O2 1.0 0.15873749000000015 0.51696247 0.8277961000000001 1.0000\n O O3 1.0 0.67323021 0.75 0.61642783 1.0000\n O O4 1.0 0.32676979 0.25 0.38357217 1.0000\n O O5 1.0 0.15873749000000015 0.98303753 0.8277961000000001 1.0000\n O O6 1.0 0.84126251 0.48303753000000005 0.1722039 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2B2O6Gd\n_chemical_formula_sum \"La2 B2 O6 Gd1\"\n_cell_length_a 4.17942406\n_cell_length_b 5.08865142\n_cell_length_c 6.314355319999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.68584388\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6206613200000001 0.25 0.7756034100000001 1.0000\n La La2 1.0 0.37933868 0.75 0.22439659000000003 1.0000\n B B1 1.0 0.99691267 0.25 0.25327063 1.0000\n B B2 1.0 0.003087329999999967 0.75 0.74672937 1.0000\n O O1 1.0 0.84126251 0.01696247 0.1722039 1.0000\n O O2 1.0 0.15873749000000015 0.51696247 0.8277961000000001 1.0000\n O O3 1.0 0.67323021 0.75 0.61642783 1.0000\n O O4 1.0 0.32676979 0.25 0.38357217 1.0000\n O O5 1.0 0.15873749000000015 0.98303753 0.8277961000000001 1.0000\n O O6 1.0 0.84126251 0.48303753000000005 0.1722039 1.0000\n Gd Gd1 1.0 0.15873749000000015 0.68801201702 0.8277961000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58b6a8ff-8a3c-4f3b-ac94-8eb91fdedeb7", "mp_id": "mp-1233403", "action_prompt": "Insert a Ir atom in the line between atoms at indices 19 and 6, and the inserted atom must be 3.47 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2MgNb6N2O14\n_chemical_formula_sum \"Ba2 Mg1 Nb6 N2 O14\"\n_cell_length_a 9.27368937\n_cell_length_b 10.90484996\n_cell_length_c 3.96856148\n_cell_angle_alpha 79.41574678\n_cell_angle_beta 90.01147866\n_cell_angle_gamma 89.15679119999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251013 0.77057 0.110804 1.0000\n Ba Ba2 1.0 0.781607 0.042575999999999996 0.977314 1.0000\n Mg Mg1 1.0 0.2514009999999999 0.164454 0.917619 1.0000\n Nb Nb1 1.0 0.035260999999999994 0.297617 0.350013 1.0000\n Nb Nb2 1.0 0.26085699999999995 0.47721900000000006 0.7594099999999997 1.0000\n Nb Nb3 1.0 0.464822 0.274789 0.36169199999999985 1.0000\n Nb Nb4 1.0 0.580975 0.754149 0.620019 1.0000\n Nb Nb5 1.0 0.7352629999999999 0.5382330000000001 0.22856699999999994 1.0000\n Nb Nb6 1.0 0.9327659999999999 0.7149310000000001 0.639567 1.0000\n N N1 1.0 0.731613 0.5977010000000001 0.69854 1.0000\n N N2 1.0 0.886721 0.414325 0.29109999999999986 1.0000\n O O1 1.0 0.05343 0.852625 0.569178 1.0000\n O O2 1.0 0.100705 0.301499 0.8480619999999999 1.0000\n O O3 1.0 0.09743299999999999 0.594735 0.700181 1.0000\n O O4 1.0 0.23638899999999993 0.431058 0.282703 1.0000\n O O5 1.0 0.271688 0.165102 0.417263 1.0000\n O O6 1.0 0.3950959999999999 0.6004 0.697299 1.0000\n O O7 1.0 0.407073 0.298028 0.849956 1.0000\n O O8 1.0 0.41548 0.858231 0.566468 1.0000\n O O9 1.0 0.604513 0.154336 0.422076 1.0000\n O O10 1.0 0.571079 0.722066 0.1359229999999999 1.0000\n O O11 1.0 0.5725679999999999 0.4286520000000001 0.28396799999999983 1.0000\n O O12 1.0 0.742785 0.862231 0.566045 1.0000\n O O13 1.0 0.9027639999999999 0.696541 0.148774 1.0000\n O O14 1.0 0.9413929999999999 0.145954 0.425825 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2MgNb6N2O14Ir\n_chemical_formula_sum \"Ba2 Mg1 Nb6 N2 O14 Ir1\"\n_cell_length_a 9.27368937\n_cell_length_b 10.90484996\n_cell_length_c 3.96856148\n_cell_angle_alpha 79.41574678\n_cell_angle_beta 90.01147866\n_cell_angle_gamma 89.15679119999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251013 0.77057 0.110804 1.0000\n Ba Ba2 1.0 0.781607 0.042575999999999996 0.977314 1.0000\n Mg Mg1 1.0 0.2514009999999999 0.164454 0.917619 1.0000\n Nb Nb1 1.0 0.035260999999999994 0.297617 0.350013 1.0000\n Nb Nb2 1.0 0.26085699999999995 0.47721900000000006 0.7594099999999997 1.0000\n Nb Nb3 1.0 0.464822 0.274789 0.36169199999999985 1.0000\n Nb Nb4 1.0 0.580975 0.754149 0.620019 1.0000\n Nb Nb5 1.0 0.7352629999999999 0.5382330000000001 0.22856699999999994 1.0000\n Nb Nb6 1.0 0.9327659999999999 0.7149310000000001 0.639567 1.0000\n N N1 1.0 0.731613 0.5977010000000001 0.69854 1.0000\n N N2 1.0 0.886721 0.414325 0.29109999999999986 1.0000\n O O1 1.0 0.05343 0.852625 0.569178 1.0000\n O O2 1.0 0.100705 0.301499 0.8480619999999999 1.0000\n O O3 1.0 0.09743299999999999 0.594735 0.700181 1.0000\n O O4 1.0 0.23638899999999993 0.431058 0.282703 1.0000\n O O5 1.0 0.271688 0.165102 0.417263 1.0000\n O O6 1.0 0.3950959999999999 0.6004 0.697299 1.0000\n O O7 1.0 0.407073 0.298028 0.849956 1.0000\n O O8 1.0 0.41548 0.858231 0.566468 1.0000\n O O9 1.0 0.604513 0.154336 0.422076 1.0000\n O O10 1.0 0.571079 0.722066 0.1359229999999999 1.0000\n O O11 1.0 0.5725679999999999 0.4286520000000001 0.28396799999999983 1.0000\n O O12 1.0 0.742785 0.862231 0.566045 1.0000\n O O13 1.0 0.9027639999999999 0.696541 0.148774 1.0000\n O O14 1.0 0.9413929999999999 0.145954 0.425825 1.0000\n Ir Ir1 1.0 0.592367392 0.46383950800000007 0.524214588 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e2d7df5-9088-4724-953f-5e4da9d855b7", "mp_id": "mp-1223484", "action_prompt": "Insert a Ca atom in the line between atoms at indices 32 and 1, and the inserted atom must be 1.00 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V6Pb8O24\n_chemical_formula_sum \"K2 V6 Pb8 O24\"\n_cell_length_a 10.34517358\n_cell_length_b 10.34517358\n_cell_length_c 7.540297\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999727999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.014892 1.0000\n K K2 1.0 0.666667 0.333333 0.514892 1.0000\n V V1 1.0 0.015065999999999986 0.389708 0.247035 1.0000\n V V2 1.0 0.610292 0.625359 0.247035 1.0000\n V V3 1.0 0.3746410000000001 0.9849340000000001 0.247035 1.0000\n V V4 1.0 0.984934 0.610292 0.747035 1.0000\n V V5 1.0 0.38970800000000005 0.37464100000000006 0.747035 1.0000\n V V6 1.0 0.625359 0.015065999999999998 0.747035 1.0000\n Pb Pb1 1.0 0.25823 0.00176 0.7505419999999997 1.0000\n Pb Pb2 1.0 0.99824 0.25647 0.7505419999999997 1.0000\n Pb Pb3 1.0 0.74353 0.74177 0.7505419999999997 1.0000\n Pb Pb4 1.0 0.74177 0.99824 0.250542 1.0000\n Pb Pb5 1.0 0.0017600000000000185 0.74353 0.250542 1.0000\n Pb Pb6 1.0 0.25647 0.25823 0.250542 1.0000\n Pb Pb7 1.0 0.666667 0.333333 0.026876999999999998 1.0000\n Pb Pb8 1.0 0.333333 0.666667 0.526877 1.0000\n O O1 1.0 0.339556 0.253541 0.568174 1.0000\n O O2 1.0 0.746459 0.086015 0.568174 1.0000\n O O3 1.0 0.913985 0.660444 0.568174 1.0000\n O O4 1.0 0.660444 0.746459 0.068174 1.0000\n O O5 1.0 0.253541 0.913985 0.068174 1.0000\n O O6 1.0 0.086015 0.339556 0.068174 1.0000\n O O7 1.0 0.662268 0.741425 0.430843 1.0000\n O O8 1.0 0.258575 0.920843 0.430843 1.0000\n O O9 1.0 0.07915699999999999 0.337732 0.430843 1.0000\n O O10 1.0 0.337732 0.258575 0.9308429999999998 1.0000\n O O11 1.0 0.741425 0.079157 0.9308429999999998 1.0000\n O O12 1.0 0.9208430000000001 0.662268 0.9308429999999998 1.0000\n O O13 1.0 0.09227499999999997 0.585522 0.252805 1.0000\n O O14 1.0 0.414478 0.506754 0.252805 1.0000\n O O15 1.0 0.493246 0.907725 0.252805 1.0000\n O O16 1.0 0.907725 0.414478 0.752805 1.0000\n O O17 1.0 0.585522 0.493246 0.752805 1.0000\n O O18 1.0 0.506754 0.092275 0.752805 1.0000\n O O19 1.0 0.705249 0.524903 0.2366709999999999 1.0000\n O O20 1.0 0.475097 0.180346 0.2366709999999999 1.0000\n O O21 1.0 0.819654 0.294751 0.2366709999999999 1.0000\n O O22 1.0 0.294751 0.475097 0.7366709999999996 1.0000\n O O23 1.0 0.524903 0.819654 0.7366709999999996 1.0000\n O O24 1.0 0.180346 0.705249 0.7366709999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V6Pb8O24Ca\n_chemical_formula_sum \"K2 V6 Pb8 O24 Ca1\"\n_cell_length_a 10.34517358\n_cell_length_b 10.34517358\n_cell_length_c 7.540297\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999727999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.333333 0.666667 0.014892 1.0000\n K K2 1.0 0.666667 0.333333 0.514892 1.0000\n V V1 1.0 0.015065999999999986 0.389708 0.247035 1.0000\n V V2 1.0 0.610292 0.625359 0.247035 1.0000\n V V3 1.0 0.3746410000000001 0.9849340000000001 0.247035 1.0000\n V V4 1.0 0.984934 0.610292 0.747035 1.0000\n V V5 1.0 0.38970800000000005 0.37464100000000006 0.747035 1.0000\n V V6 1.0 0.625359 0.015065999999999998 0.747035 1.0000\n Pb Pb1 1.0 0.25823 0.00176 0.7505419999999997 1.0000\n Pb Pb2 1.0 0.99824 0.25647 0.7505419999999997 1.0000\n Pb Pb3 1.0 0.74353 0.74177 0.7505419999999997 1.0000\n Pb Pb4 1.0 0.74177 0.99824 0.250542 1.0000\n Pb Pb5 1.0 0.0017600000000000185 0.74353 0.250542 1.0000\n Pb Pb6 1.0 0.25647 0.25823 0.250542 1.0000\n Pb Pb7 1.0 0.666667 0.333333 0.026876999999999998 1.0000\n Pb Pb8 1.0 0.333333 0.666667 0.526877 1.0000\n O O1 1.0 0.339556 0.253541 0.568174 1.0000\n O O2 1.0 0.746459 0.086015 0.568174 1.0000\n O O3 1.0 0.913985 0.660444 0.568174 1.0000\n O O4 1.0 0.660444 0.746459 0.068174 1.0000\n O O5 1.0 0.253541 0.913985 0.068174 1.0000\n O O6 1.0 0.086015 0.339556 0.068174 1.0000\n O O7 1.0 0.662268 0.741425 0.430843 1.0000\n O O8 1.0 0.258575 0.920843 0.430843 1.0000\n O O9 1.0 0.07915699999999999 0.337732 0.430843 1.0000\n O O10 1.0 0.337732 0.258575 0.9308429999999998 1.0000\n O O11 1.0 0.741425 0.079157 0.9308429999999998 1.0000\n O O12 1.0 0.9208430000000001 0.662268 0.9308429999999998 1.0000\n O O13 1.0 0.09227499999999997 0.585522 0.252805 1.0000\n O O14 1.0 0.414478 0.506754 0.252805 1.0000\n O O15 1.0 0.493246 0.907725 0.252805 1.0000\n O O16 1.0 0.907725 0.414478 0.752805 1.0000\n O O17 1.0 0.585522 0.493246 0.752805 1.0000\n O O18 1.0 0.506754 0.092275 0.752805 1.0000\n O O19 1.0 0.705249 0.524903 0.2366709999999999 1.0000\n O O20 1.0 0.475097 0.180346 0.2366709999999999 1.0000\n O O21 1.0 0.819654 0.294751 0.2366709999999999 1.0000\n O O22 1.0 0.294751 0.475097 0.7366709999999996 1.0000\n O O23 1.0 0.524903 0.819654 0.7366709999999996 1.0000\n O O24 1.0 0.180346 0.705249 0.7366709999999996 1.0000\n Ca Ca1 1.0 0.6141661850000001 0.43679671100000006 0.668821711 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2f993aa-1552-4bfc-a82e-b535199aa1c8", "mp_id": "mp-2452", "action_prompt": "Insert a N atom in the line between atoms at indices 6 and 8, and the inserted atom must be 1.91 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4O10\n_chemical_formula_sum \"P4 O10\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4O10N\n_chemical_formula_sum \"P4 O10 N1\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n N N1 1.0 0.3644511703399999 0.11853806457999998 0.6601572145 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e820e11-08c0-4045-86f7-7a8924bf81ab", "mp_id": "mp-29817", "action_prompt": "Insert a Os atom in the line between atoms at indices 67 and 38, and the inserted atom must be 3.99 angstrom from atom at 67 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga8P16I72\n_chemical_formula_sum \"Ga8 P16 I72\"\n_cell_length_a 11.478636\n_cell_length_b 18.887677\n_cell_length_c 21.713497\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.126946 0.221272 0.120717 1.0000\n Ga Ga2 1.0 0.626946 0.278728 0.879283 1.0000\n Ga Ga3 1.0 0.8730539999999999 0.721272 0.3792829999999999 1.0000\n Ga Ga4 1.0 0.373054 0.778728 0.620717 1.0000\n Ga Ga5 1.0 0.8730539999999999 0.778728 0.879283 1.0000\n Ga Ga6 1.0 0.373054 0.721272 0.120717 1.0000\n Ga Ga7 1.0 0.126946 0.278728 0.620717 1.0000\n Ga Ga8 1.0 0.626946 0.221272 0.3792829999999999 1.0000\n P P1 1.0 0.8067679999999999 0.49558 0.13370799999999997 1.0000\n P P2 1.0 0.306768 0.0044199999999999995 0.866292 1.0000\n P P3 1.0 0.193232 0.9955799999999999 0.36629199999999995 1.0000\n P P4 1.0 0.693232 0.5044199999999999 0.633708 1.0000\n P P5 1.0 0.193232 0.5044199999999999 0.866292 1.0000\n P P6 1.0 0.693232 0.9955799999999999 0.13370799999999997 1.0000\n P P7 1.0 0.8067679999999999 0.0044199999999999995 0.633708 1.0000\n P P8 1.0 0.306768 0.49558 0.36629199999999995 1.0000\n P P9 1.0 0.671296 0.42499 0.08799 1.0000\n P P10 1.0 0.171296 0.07501 0.91201 1.0000\n P P11 1.0 0.328704 0.9249899999999999 0.41200999999999993 1.0000\n P P12 1.0 0.828704 0.57501 0.58799 1.0000\n P P13 1.0 0.328704 0.57501 0.91201 1.0000\n P P14 1.0 0.828704 0.9249899999999999 0.08799 1.0000\n P P15 1.0 0.671296 0.07501 0.58799 1.0000\n P P16 1.0 0.171296 0.42499 0.41200999999999993 1.0000\n I I1 1.0 0.9938479999999998 0.211892 0.21493099999999996 1.0000\n I I2 1.0 0.493848 0.288108 0.7850689999999998 1.0000\n I I3 1.0 0.006152 0.711892 0.285069 1.0000\n I I4 1.0 0.506152 0.7881079999999998 0.714931 1.0000\n I I5 1.0 0.006152 0.7881079999999998 0.7850689999999998 1.0000\n I I6 1.0 0.506152 0.711892 0.21493099999999996 1.0000\n I I7 1.0 0.9938479999999998 0.288108 0.714931 1.0000\n I I8 1.0 0.493848 0.211892 0.285069 1.0000\n I I9 1.0 0.272514 0.11299799999999999 0.12121699999999999 1.0000\n I I10 1.0 0.7725139999999999 0.387002 0.8787829999999999 1.0000\n I I11 1.0 0.727486 0.612998 0.3787829999999999 1.0000\n I I12 1.0 0.227486 0.887002 0.621217 1.0000\n I I13 1.0 0.727486 0.887002 0.8787829999999999 1.0000\n I I14 1.0 0.227486 0.612998 0.12121699999999999 1.0000\n I I15 1.0 0.272514 0.387002 0.621217 1.0000\n I I16 1.0 0.7725139999999999 0.11299799999999999 0.3787829999999999 1.0000\n I I17 1.0 0.023225 0.222964 0.015859999999999996 1.0000\n I I18 1.0 0.523225 0.27703599999999995 0.9841399999999998 1.0000\n I I19 1.0 0.976775 0.722964 0.48413999999999996 1.0000\n I I20 1.0 0.476775 0.777036 0.51586 1.0000\n I I21 1.0 0.976775 0.777036 0.9841399999999998 1.0000\n I I22 1.0 0.476775 0.722964 0.015859999999999996 1.0000\n I I23 1.0 0.023225 0.27703599999999995 0.51586 1.0000\n I I24 1.0 0.523225 0.222964 0.48413999999999996 1.0000\n I I25 1.0 0.246717 0.338576 0.12954 1.0000\n I I26 1.0 0.746717 0.161424 0.87046 1.0000\n I I27 1.0 0.753283 0.8385759999999999 0.37046 1.0000\n I I28 1.0 0.253283 0.661424 0.6295399999999999 1.0000\n I I29 1.0 0.753283 0.661424 0.87046 1.0000\n I I30 1.0 0.253283 0.8385759999999999 0.12954 1.0000\n I I31 1.0 0.246717 0.161424 0.6295399999999999 1.0000\n I I32 1.0 0.746717 0.338576 0.37046 1.0000\n I I33 1.0 0.765962 0.5426409999999999 0.237424 1.0000\n I I34 1.0 0.265962 0.957359 0.7625759999999999 1.0000\n I I35 1.0 0.234038 0.042641 0.2625759999999999 1.0000\n I I36 1.0 0.7340379999999999 0.45735899999999996 0.7374239999999999 1.0000\n I I37 1.0 0.234038 0.45735899999999996 0.7625759999999999 1.0000\n I I38 1.0 0.7340379999999999 0.042641 0.237424 1.0000\n I I39 1.0 0.765962 0.957359 0.7374239999999999 1.0000\n I I40 1.0 0.265962 0.5426409999999999 0.2625759999999999 1.0000\n I I41 1.0 0.990753 0.42736099999999994 0.132617 1.0000\n I I42 1.0 0.490753 0.072639 0.867383 1.0000\n I I43 1.0 0.009247 0.927361 0.36738299999999996 1.0000\n I I44 1.0 0.509247 0.572639 0.6326169999999999 1.0000\n I I45 1.0 0.009247 0.572639 0.867383 1.0000\n I I46 1.0 0.509247 0.927361 0.132617 1.0000\n I I47 1.0 0.990753 0.072639 0.6326169999999999 1.0000\n I I48 1.0 0.490753 0.42736099999999994 0.36738299999999996 1.0000\n I I49 1.0 0.8279939999999999 0.594292 0.062337 1.0000\n I I50 1.0 0.327994 0.9057079999999998 0.937663 1.0000\n I I51 1.0 0.172006 0.094292 0.43766299999999997 1.0000\n I I52 1.0 0.672006 0.405708 0.562337 1.0000\n I I53 1.0 0.172006 0.405708 0.937663 1.0000\n I I54 1.0 0.672006 0.094292 0.062337 1.0000\n I I55 1.0 0.8279939999999999 0.9057079999999998 0.562337 1.0000\n I I56 1.0 0.327994 0.594292 0.43766299999999997 1.0000\n I I57 1.0 0.650125 0.338597 0.17166899999999996 1.0000\n I I58 1.0 0.150125 0.16140299999999996 0.8283309999999998 1.0000\n I I59 1.0 0.34987499999999994 0.838597 0.328331 1.0000\n I I60 1.0 0.849875 0.661403 0.671669 1.0000\n I I61 1.0 0.34987499999999994 0.661403 0.8283309999999998 1.0000\n I I62 1.0 0.849875 0.838597 0.17166899999999996 1.0000\n I I63 1.0 0.650125 0.16140299999999996 0.671669 1.0000\n I I64 1.0 0.150125 0.338597 0.328331 1.0000\n I I65 1.0 0.501695 0.503372 0.101369 1.0000\n I I66 1.0 0.0016949999999999997 0.996628 0.8986309999999997 1.0000\n I I67 1.0 0.498305 0.003372 0.398631 1.0000\n I I68 1.0 0.9983049999999999 0.496628 0.601369 1.0000\n I I69 1.0 0.498305 0.496628 0.8986309999999997 1.0000\n I I70 1.0 0.9983049999999999 0.003372 0.101369 1.0000\n I I71 1.0 0.501695 0.996628 0.601369 1.0000\n I I72 1.0 0.0016949999999999997 0.503372 0.398631 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga8P16I72Os\n_chemical_formula_sum \"Ga8 P16 I72 Os1\"\n_cell_length_a 11.478636\n_cell_length_b 18.887677\n_cell_length_c 21.713497\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.126946 0.221272 0.120717 1.0000\n Ga Ga2 1.0 0.626946 0.278728 0.879283 1.0000\n Ga Ga3 1.0 0.8730539999999999 0.721272 0.3792829999999999 1.0000\n Ga Ga4 1.0 0.373054 0.778728 0.620717 1.0000\n Ga Ga5 1.0 0.8730539999999999 0.778728 0.879283 1.0000\n Ga Ga6 1.0 0.373054 0.721272 0.120717 1.0000\n Ga Ga7 1.0 0.126946 0.278728 0.620717 1.0000\n Ga Ga8 1.0 0.626946 0.221272 0.3792829999999999 1.0000\n P P1 1.0 0.8067679999999999 0.49558 0.13370799999999997 1.0000\n P P2 1.0 0.306768 0.0044199999999999995 0.866292 1.0000\n P P3 1.0 0.193232 0.9955799999999999 0.36629199999999995 1.0000\n P P4 1.0 0.693232 0.5044199999999999 0.633708 1.0000\n P P5 1.0 0.193232 0.5044199999999999 0.866292 1.0000\n P P6 1.0 0.693232 0.9955799999999999 0.13370799999999997 1.0000\n P P7 1.0 0.8067679999999999 0.0044199999999999995 0.633708 1.0000\n P P8 1.0 0.306768 0.49558 0.36629199999999995 1.0000\n P P9 1.0 0.671296 0.42499 0.08799 1.0000\n P P10 1.0 0.171296 0.07501 0.91201 1.0000\n P P11 1.0 0.328704 0.9249899999999999 0.41200999999999993 1.0000\n P P12 1.0 0.828704 0.57501 0.58799 1.0000\n P P13 1.0 0.328704 0.57501 0.91201 1.0000\n P P14 1.0 0.828704 0.9249899999999999 0.08799 1.0000\n P P15 1.0 0.671296 0.07501 0.58799 1.0000\n P P16 1.0 0.171296 0.42499 0.41200999999999993 1.0000\n I I1 1.0 0.9938479999999998 0.211892 0.21493099999999996 1.0000\n I I2 1.0 0.493848 0.288108 0.7850689999999998 1.0000\n I I3 1.0 0.006152 0.711892 0.285069 1.0000\n I I4 1.0 0.506152 0.7881079999999998 0.714931 1.0000\n I I5 1.0 0.006152 0.7881079999999998 0.7850689999999998 1.0000\n I I6 1.0 0.506152 0.711892 0.21493099999999996 1.0000\n I I7 1.0 0.9938479999999998 0.288108 0.714931 1.0000\n I I8 1.0 0.493848 0.211892 0.285069 1.0000\n I I9 1.0 0.272514 0.11299799999999999 0.12121699999999999 1.0000\n I I10 1.0 0.7725139999999999 0.387002 0.8787829999999999 1.0000\n I I11 1.0 0.727486 0.612998 0.3787829999999999 1.0000\n I I12 1.0 0.227486 0.887002 0.621217 1.0000\n I I13 1.0 0.727486 0.887002 0.8787829999999999 1.0000\n I I14 1.0 0.227486 0.612998 0.12121699999999999 1.0000\n I I15 1.0 0.272514 0.387002 0.621217 1.0000\n I I16 1.0 0.7725139999999999 0.11299799999999999 0.3787829999999999 1.0000\n I I17 1.0 0.023225 0.222964 0.015859999999999996 1.0000\n I I18 1.0 0.523225 0.27703599999999995 0.9841399999999998 1.0000\n I I19 1.0 0.976775 0.722964 0.48413999999999996 1.0000\n I I20 1.0 0.476775 0.777036 0.51586 1.0000\n I I21 1.0 0.976775 0.777036 0.9841399999999998 1.0000\n I I22 1.0 0.476775 0.722964 0.015859999999999996 1.0000\n I I23 1.0 0.023225 0.27703599999999995 0.51586 1.0000\n I I24 1.0 0.523225 0.222964 0.48413999999999996 1.0000\n I I25 1.0 0.246717 0.338576 0.12954 1.0000\n I I26 1.0 0.746717 0.161424 0.87046 1.0000\n I I27 1.0 0.753283 0.8385759999999999 0.37046 1.0000\n I I28 1.0 0.253283 0.661424 0.6295399999999999 1.0000\n I I29 1.0 0.753283 0.661424 0.87046 1.0000\n I I30 1.0 0.253283 0.8385759999999999 0.12954 1.0000\n I I31 1.0 0.246717 0.161424 0.6295399999999999 1.0000\n I I32 1.0 0.746717 0.338576 0.37046 1.0000\n I I33 1.0 0.765962 0.5426409999999999 0.237424 1.0000\n I I34 1.0 0.265962 0.957359 0.7625759999999999 1.0000\n I I35 1.0 0.234038 0.042641 0.2625759999999999 1.0000\n I I36 1.0 0.7340379999999999 0.45735899999999996 0.7374239999999999 1.0000\n I I37 1.0 0.234038 0.45735899999999996 0.7625759999999999 1.0000\n I I38 1.0 0.7340379999999999 0.042641 0.237424 1.0000\n I I39 1.0 0.765962 0.957359 0.7374239999999999 1.0000\n I I40 1.0 0.265962 0.5426409999999999 0.2625759999999999 1.0000\n I I41 1.0 0.990753 0.42736099999999994 0.132617 1.0000\n I I42 1.0 0.490753 0.072639 0.867383 1.0000\n I I43 1.0 0.009247 0.927361 0.36738299999999996 1.0000\n I I44 1.0 0.509247 0.572639 0.6326169999999999 1.0000\n I I45 1.0 0.009247 0.572639 0.867383 1.0000\n I I46 1.0 0.509247 0.927361 0.132617 1.0000\n I I47 1.0 0.990753 0.072639 0.6326169999999999 1.0000\n I I48 1.0 0.490753 0.42736099999999994 0.36738299999999996 1.0000\n I I49 1.0 0.8279939999999999 0.594292 0.062337 1.0000\n I I50 1.0 0.327994 0.9057079999999998 0.937663 1.0000\n I I51 1.0 0.172006 0.094292 0.43766299999999997 1.0000\n I I52 1.0 0.672006 0.405708 0.562337 1.0000\n I I53 1.0 0.172006 0.405708 0.937663 1.0000\n I I54 1.0 0.672006 0.094292 0.062337 1.0000\n I I55 1.0 0.8279939999999999 0.9057079999999998 0.562337 1.0000\n I I56 1.0 0.327994 0.594292 0.43766299999999997 1.0000\n I I57 1.0 0.650125 0.338597 0.17166899999999996 1.0000\n I I58 1.0 0.150125 0.16140299999999996 0.8283309999999998 1.0000\n I I59 1.0 0.34987499999999994 0.838597 0.328331 1.0000\n I I60 1.0 0.849875 0.661403 0.671669 1.0000\n I I61 1.0 0.34987499999999994 0.661403 0.8283309999999998 1.0000\n I I62 1.0 0.849875 0.838597 0.17166899999999996 1.0000\n I I63 1.0 0.650125 0.16140299999999996 0.671669 1.0000\n I I64 1.0 0.150125 0.338597 0.328331 1.0000\n I I65 1.0 0.501695 0.503372 0.101369 1.0000\n I I66 1.0 0.0016949999999999997 0.996628 0.8986309999999997 1.0000\n I I67 1.0 0.498305 0.003372 0.398631 1.0000\n I I68 1.0 0.9983049999999999 0.496628 0.601369 1.0000\n I I69 1.0 0.498305 0.496628 0.8986309999999997 1.0000\n I I70 1.0 0.9983049999999999 0.003372 0.101369 1.0000\n I I71 1.0 0.501695 0.996628 0.601369 1.0000\n I I72 1.0 0.0016949999999999997 0.503372 0.398631 1.0000\n Os Os1 1.0 0.29666076599999996 0.405936974 0.6223798 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2740c02-ed7a-4843-95b4-d6dd80931a89", "mp_id": "mp-777466", "action_prompt": "Insert a Kr atom in the line between atoms at indices 6 and 1, and the inserted atom must be 4.09 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Fe8F32\n_chemical_formula_sum \"Li16 Fe8 F32\"\n_cell_length_a 9.65245569\n_cell_length_b 9.65245569\n_cell_length_c 9.65245569\n_cell_angle_alpha 100.8440097\n_cell_angle_beta 100.8440097\n_cell_angle_gamma 128.58892083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7652099999999998 0.375 0.89021 1.0000\n Li Li2 1.0 0.38136299999999984 0.8813629999999998 0.762726 1.0000\n Li Li3 1.0 0.1313629999999998 0.8686369999999997 0.0 1.0000\n Li Li4 1.0 0.12499999999999997 0.51521 0.89021 1.0000\n Li Li5 1.0 0.6249999999999999 0.23479 0.10979 1.0000\n Li Li6 1.0 0.11863699999999998 0.618637 0.237274 1.0000\n Li Li7 1.0 0.868637 0.131363 0.0 1.0000\n Li Li8 1.0 0.48478999999999994 0.875 0.10979 1.0000\n Li Li9 1.0 0.7652099999999998 0.875 0.39021 1.0000\n Li Li10 1.0 0.13136300000000004 0.13136300000000004 0.26272600000000007 1.0000\n Li Li11 1.0 0.3813629999999999 0.6186369999999999 0.4999999999999999 1.0000\n Li Li12 1.0 0.12500000000000003 0.23479 0.60979 1.0000\n Li Li13 1.0 0.6249999999999998 0.51521 0.39021 1.0000\n Li Li14 1.0 0.868637 0.8686369999999997 0.737274 1.0000\n Li Li15 1.0 0.1186369999999998 0.8813629999999997 0.4999999999999999 1.0000\n Li Li16 1.0 0.48478999999999994 0.375 0.60979 1.0000\n Fe Fe1 1.0 0.46921599999999997 0.101679 0.36753700000000006 1.0000\n Fe Fe2 1.0 0.515858 0.648321 0.867537 1.0000\n Fe Fe3 1.0 0.3516789999999999 0.484142 0.132463 1.0000\n Fe Fe4 1.0 0.898321 0.530784 0.632463 1.0000\n Fe Fe5 1.0 0.3516789999999999 0.2192159999999999 0.867537 1.0000\n Fe Fe6 1.0 0.898321 0.265858 0.36753700000000006 1.0000\n Fe Fe7 1.0 0.7341419999999997 0.10167899999999999 0.632463 1.0000\n Fe Fe8 1.0 0.7807839999999999 0.648321 0.132463 1.0000\n F F1 1.0 0.5120009999999999 0.14280300000000004 0.884742 1.0000\n F F2 1.0 0.991939 0.607197 0.8691990000000003 1.0000\n F F3 1.0 0.857197 0.487999 0.115258 1.0000\n F F4 1.0 0.877259 0.2620010000000001 0.8691990000000003 1.0000\n F F5 1.0 0.392803 0.008060999999999999 0.130801 1.0000\n F F6 1.0 0.37274099999999977 0.7419389999999998 0.884742 1.0000\n F F7 1.0 0.753602 0.881311 0.8722920000000001 1.0000\n F F8 1.0 0.240981 0.868689 0.372292 1.0000\n F F9 1.0 0.737999 0.122741 0.130801 1.0000\n F F10 1.0 0.258061 0.627259 0.115258 1.0000\n F F11 1.0 0.271934 0.394416 0.877518 1.0000\n F F12 1.0 0.7331019999999996 0.355584 0.377518 1.0000\n F F13 1.0 0.644416 0.26689800000000014 0.6224820000000002 1.0000\n F F14 1.0 0.11868900000000007 0.9909810000000001 0.8722920000000001 1.0000\n F F15 1.0 0.6055839999999999 0.4831019999999998 0.877518 1.0000\n F F16 1.0 0.6055839999999999 0.728066 0.12248200000000001 1.0000\n F F17 1.0 0.118689 0.246398 0.127708 1.0000\n F F18 1.0 0.644416 0.021933999999999978 0.377518 1.0000\n F F19 1.0 0.131311 0.503602 0.372292 1.0000\n F F20 1.0 0.131311 0.759019 0.627708 1.0000\n F F21 1.0 0.5168979999999999 0.394416 0.12248200000000001 1.0000\n F F22 1.0 0.9780660000000004 0.3555840000000001 0.6224820000000002 1.0000\n F F23 1.0 0.5120009999999999 0.627259 0.369199 1.0000\n F F24 1.0 0.991939 0.12274099999999996 0.384742 1.0000\n F F25 1.0 0.009019000000000063 0.881311 0.127708 1.0000\n F F26 1.0 0.496398 0.868689 0.627708 1.0000\n F F27 1.0 0.857197 0.741939 0.369199 1.0000\n F F28 1.0 0.877259 0.008061000000000006 0.615258 1.0000\n F F29 1.0 0.392803 0.262001 0.384742 1.0000\n F F30 1.0 0.372741 0.487999 0.630801 1.0000\n F F31 1.0 0.2580610000000001 0.142803 0.630801 1.0000\n F F32 1.0 0.737999 0.607197 0.615258 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Fe8F32Kr\n_chemical_formula_sum \"Li16 Fe8 F32 Kr1\"\n_cell_length_a 9.65245569\n_cell_length_b 9.65245569\n_cell_length_c 9.65245569\n_cell_angle_alpha 100.8440097\n_cell_angle_beta 100.8440097\n_cell_angle_gamma 128.58892083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7652099999999998 0.375 0.89021 1.0000\n Li Li2 1.0 0.38136299999999984 0.8813629999999998 0.762726 1.0000\n Li Li3 1.0 0.1313629999999998 0.8686369999999997 0.0 1.0000\n Li Li4 1.0 0.12499999999999997 0.51521 0.89021 1.0000\n Li Li5 1.0 0.6249999999999999 0.23479 0.10979 1.0000\n Li Li6 1.0 0.11863699999999998 0.618637 0.237274 1.0000\n Li Li7 1.0 0.868637 0.131363 0.0 1.0000\n Li Li8 1.0 0.48478999999999994 0.875 0.10979 1.0000\n Li Li9 1.0 0.7652099999999998 0.875 0.39021 1.0000\n Li Li10 1.0 0.13136300000000004 0.13136300000000004 0.26272600000000007 1.0000\n Li Li11 1.0 0.3813629999999999 0.6186369999999999 0.4999999999999999 1.0000\n Li Li12 1.0 0.12500000000000003 0.23479 0.60979 1.0000\n Li Li13 1.0 0.6249999999999998 0.51521 0.39021 1.0000\n Li Li14 1.0 0.868637 0.8686369999999997 0.737274 1.0000\n Li Li15 1.0 0.1186369999999998 0.8813629999999997 0.4999999999999999 1.0000\n Li Li16 1.0 0.48478999999999994 0.375 0.60979 1.0000\n Fe Fe1 1.0 0.46921599999999997 0.101679 0.36753700000000006 1.0000\n Fe Fe2 1.0 0.515858 0.648321 0.867537 1.0000\n Fe Fe3 1.0 0.3516789999999999 0.484142 0.132463 1.0000\n Fe Fe4 1.0 0.898321 0.530784 0.632463 1.0000\n Fe Fe5 1.0 0.3516789999999999 0.2192159999999999 0.867537 1.0000\n Fe Fe6 1.0 0.898321 0.265858 0.36753700000000006 1.0000\n Fe Fe7 1.0 0.7341419999999997 0.10167899999999999 0.632463 1.0000\n Fe Fe8 1.0 0.7807839999999999 0.648321 0.132463 1.0000\n F F1 1.0 0.5120009999999999 0.14280300000000004 0.884742 1.0000\n F F2 1.0 0.991939 0.607197 0.8691990000000003 1.0000\n F F3 1.0 0.857197 0.487999 0.115258 1.0000\n F F4 1.0 0.877259 0.2620010000000001 0.8691990000000003 1.0000\n F F5 1.0 0.392803 0.008060999999999999 0.130801 1.0000\n F F6 1.0 0.37274099999999977 0.7419389999999998 0.884742 1.0000\n F F7 1.0 0.753602 0.881311 0.8722920000000001 1.0000\n F F8 1.0 0.240981 0.868689 0.372292 1.0000\n F F9 1.0 0.737999 0.122741 0.130801 1.0000\n F F10 1.0 0.258061 0.627259 0.115258 1.0000\n F F11 1.0 0.271934 0.394416 0.877518 1.0000\n F F12 1.0 0.7331019999999996 0.355584 0.377518 1.0000\n F F13 1.0 0.644416 0.26689800000000014 0.6224820000000002 1.0000\n F F14 1.0 0.11868900000000007 0.9909810000000001 0.8722920000000001 1.0000\n F F15 1.0 0.6055839999999999 0.4831019999999998 0.877518 1.0000\n F F16 1.0 0.6055839999999999 0.728066 0.12248200000000001 1.0000\n F F17 1.0 0.118689 0.246398 0.127708 1.0000\n F F18 1.0 0.644416 0.021933999999999978 0.377518 1.0000\n F F19 1.0 0.131311 0.503602 0.372292 1.0000\n F F20 1.0 0.131311 0.759019 0.627708 1.0000\n F F21 1.0 0.5168979999999999 0.394416 0.12248200000000001 1.0000\n F F22 1.0 0.9780660000000004 0.3555840000000001 0.6224820000000002 1.0000\n F F23 1.0 0.5120009999999999 0.627259 0.369199 1.0000\n F F24 1.0 0.991939 0.12274099999999996 0.384742 1.0000\n F F25 1.0 0.009019000000000063 0.881311 0.127708 1.0000\n F F26 1.0 0.496398 0.868689 0.627708 1.0000\n F F27 1.0 0.857197 0.741939 0.369199 1.0000\n F F28 1.0 0.877259 0.008061000000000006 0.615258 1.0000\n F F29 1.0 0.392803 0.262001 0.384742 1.0000\n F F30 1.0 0.372741 0.487999 0.630801 1.0000\n F F31 1.0 0.2580610000000001 0.142803 0.630801 1.0000\n F F32 1.0 0.737999 0.607197 0.615258 1.0000\n Kr Kr1 1.0 0.713196594 0.37061299999999997 0.243309594 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d08b8638-82e5-4696-a619-7066fea8a2ca", "mp_id": "mp-770799", "action_prompt": "Insert a Os atom in the line between atoms at indices 11 and 15, and the inserted atom must be 2.82 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Nb2O10\n_chemical_formula_sum \"Li10 Nb2 O10\"\n_cell_length_a 5.5080777\n_cell_length_b 5.5080777\n_cell_length_c 9.09201674\n_cell_angle_alpha 82.46835197999998\n_cell_angle_beta 82.46835197999998\n_cell_angle_gamma 117.03627155\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69578 0.041444 0.561252 1.0000\n Li Li2 1.0 0.544881 0.7766729999999998 0.9577310000000001 1.0000\n Li Li3 1.0 0.6720179999999999 0.327982 0.75 1.0000\n Li Li4 1.0 0.04144399999999999 0.69578 0.06125200000000001 1.0000\n Li Li5 1.0 0.776673 0.544881 0.457731 1.0000\n Li Li6 1.0 0.223327 0.455119 0.542269 1.0000\n Li Li7 1.0 0.958556 0.30421999999999993 0.9387480000000001 1.0000\n Li Li8 1.0 0.3279819999999999 0.6720179999999998 0.25 1.0000\n Li Li9 1.0 0.455119 0.22332699999999994 0.042269 1.0000\n Li Li10 1.0 0.30421999999999993 0.9585559999999999 0.438748 1.0000\n Nb Nb1 1.0 0.087834 0.912166 0.75 1.0000\n Nb Nb2 1.0 0.912166 0.08783399999999998 0.25 1.0000\n O O1 1.0 0.3261709999999996 0.9837599999999993 0.894513 1.0000\n O O2 1.0 0.429182 0.20326200000000003 0.588623 1.0000\n O O3 1.0 0.9837600000000002 0.3261709999999999 0.394513 1.0000\n O O4 1.0 0.203262 0.429182 0.08862300000000001 1.0000\n O O5 1.0 0.886339 0.113661 0.75 1.0000\n O O6 1.0 0.11366099999999998 0.8863389999999999 0.25 1.0000\n O O7 1.0 0.796738 0.570818 0.911377 1.0000\n O O8 1.0 0.016239999999999907 0.6738289999999999 0.6054870000000001 1.0000\n O O9 1.0 0.570818 0.796738 0.411377 1.0000\n O O10 1.0 0.673829 0.016239999999999987 0.10548700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Nb2O10Os\n_chemical_formula_sum \"Li10 Nb2 O10 Os1\"\n_cell_length_a 5.5080777\n_cell_length_b 5.5080777\n_cell_length_c 9.09201674\n_cell_angle_alpha 82.46835197999998\n_cell_angle_beta 82.46835197999998\n_cell_angle_gamma 117.03627155\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69578 0.041444 0.561252 1.0000\n Li Li2 1.0 0.544881 0.7766729999999998 0.9577310000000001 1.0000\n Li Li3 1.0 0.6720179999999999 0.327982 0.75 1.0000\n Li Li4 1.0 0.04144399999999999 0.69578 0.06125200000000001 1.0000\n Li Li5 1.0 0.776673 0.544881 0.457731 1.0000\n Li Li6 1.0 0.223327 0.455119 0.542269 1.0000\n Li Li7 1.0 0.958556 0.30421999999999993 0.9387480000000001 1.0000\n Li Li8 1.0 0.3279819999999999 0.6720179999999998 0.25 1.0000\n Li Li9 1.0 0.455119 0.22332699999999994 0.042269 1.0000\n Li Li10 1.0 0.30421999999999993 0.9585559999999999 0.438748 1.0000\n Nb Nb1 1.0 0.087834 0.912166 0.75 1.0000\n Nb Nb2 1.0 0.912166 0.08783399999999998 0.25 1.0000\n O O1 1.0 0.3261709999999996 0.9837599999999993 0.894513 1.0000\n O O2 1.0 0.429182 0.20326200000000003 0.588623 1.0000\n O O3 1.0 0.9837600000000002 0.3261709999999999 0.394513 1.0000\n O O4 1.0 0.203262 0.429182 0.08862300000000001 1.0000\n O O5 1.0 0.886339 0.113661 0.75 1.0000\n O O6 1.0 0.11366099999999998 0.8863389999999999 0.25 1.0000\n O O7 1.0 0.796738 0.570818 0.911377 1.0000\n O O8 1.0 0.016239999999999907 0.6738289999999999 0.6054870000000001 1.0000\n O O9 1.0 0.570818 0.796738 0.411377 1.0000\n O O10 1.0 0.673829 0.016239999999999987 0.10548700000000003 1.0000\n Os Os1 1.0 0.537155784 0.268407092 0.164631567 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff51b13d-b692-4776-b5ec-1899d95677f4", "mp_id": "mp-1218785", "action_prompt": "Insert a H atom in the line between atoms at indices 48 and 34, and the inserted atom must be 1.09 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ca3NdTl2Cu8Pb2O28\n_chemical_formula_sum \"Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28\"\n_cell_length_a 13.3986122\n_cell_length_b 13.39814014\n_cell_length_c 7.618955399999999\n_cell_angle_alpha 73.48496824000001\n_cell_angle_beta 73.47816135\n_cell_angle_gamma 33.03687040999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.857322 0.857322 0.142678 1.0000\n Sr Sr2 1.0 0.8573329999999999 0.857333 0.642667 1.0000\n Sr Sr3 1.0 0.35733299999999996 0.35733300000000007 0.1426669999999999 1.0000\n Sr Sr4 1.0 0.3553100000000002 0.35531 0.6446899999999997 1.0000\n Sr Sr5 1.0 0.64469 0.64469 0.35530999999999996 1.0000\n Sr Sr6 1.0 0.6426670000000001 0.642667 0.857333 1.0000\n Sr Sr7 1.0 0.14266700000000007 0.14266699999999996 0.3573329999999999 1.0000\n Sr Sr8 1.0 0.14267800000000005 0.14267800000000003 0.8573219999999997 1.0000\n Ca Ca1 1.0 3.830685056678452e-18 1.519941600222932e-17 0.4999999999999998 1.0000\n Ca Ca2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Nd Nd1 1.0 0.4999999999999998 0.5000000000000002 0.4999999999999998 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tl Tl2 1.0 0.9999999999999998 0.5000000000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.17903000000000002 0.682299 0.82097 1.0000\n Cu Cu2 1.0 0.17950800000000006 0.682835 0.31716499999999986 1.0000\n Cu Cu3 1.0 0.6828350000000001 0.17950800000000003 0.820492 1.0000\n Cu Cu4 1.0 0.682299 0.17903 0.317701 1.0000\n Cu Cu5 1.0 0.8209700000000003 0.317701 0.17903 1.0000\n Cu Cu6 1.0 0.8204920000000002 0.317165 0.6828349999999997 1.0000\n Cu Cu7 1.0 0.317165 0.820492 0.17950799999999995 1.0000\n Cu Cu8 1.0 0.31770100000000007 0.82097 0.682299 1.0000\n Pb Pb1 1.0 0.49999999999999994 1.519941600222932e-17 0.4999999999999998 1.0000\n Pb Pb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.08790900000000011 0.586856 0.912091 1.0000\n O O2 1.0 0.08626099999999999 0.5845880000000001 0.41541199999999984 1.0000\n O O3 1.0 0.584588 0.08626100000000002 0.913739 1.0000\n O O4 1.0 0.586856 0.087909 0.413144 1.0000\n O O5 1.0 0.912091 0.41314399999999996 0.087909 1.0000\n O O6 1.0 0.9137390000000003 0.415412 0.584588 1.0000\n O O7 1.0 0.41541199999999995 0.913739 0.08626099999999998 1.0000\n O O8 1.0 0.4131440000000002 0.912091 0.586856 1.0000\n O O9 1.0 0.7502240000000003 0.750224 0.24977599999999997 1.0000\n O O10 1.0 0.7500000000000009 0.75 0.7499999999999997 1.0000\n O O11 1.0 0.2499999999999999 0.2500000000000001 0.24999999999999992 1.0000\n O O12 1.0 0.2497760000000001 0.24977600000000005 0.7502239999999998 1.0000\n O O13 1.0 0.186927 0.68441 0.064377 1.0000\n O O14 1.0 0.187484 0.685335 0.563512 1.0000\n O O15 1.0 0.6844100000000001 0.186927 0.064286 1.0000\n O O16 1.0 0.6853350000000001 0.187484 0.563669 1.0000\n O O17 1.0 0.9356229999999999 0.935714 0.813073 1.0000\n O O18 1.0 0.9357140000000003 0.9356229999999999 0.31559 1.0000\n O O19 1.0 0.43648799999999993 0.4363310000000001 0.8125159999999999 1.0000\n O O20 1.0 0.4363310000000001 0.436488 0.314665 1.0000\n O O21 1.0 0.8125160000000002 0.314665 0.436488 1.0000\n O O22 1.0 0.8130730000000002 0.31559000000000004 0.9356229999999996 1.0000\n O O23 1.0 0.3146649999999999 0.812516 0.436331 1.0000\n O O24 1.0 0.31559 0.813073 0.935714 1.0000\n O O25 1.0 0.563512 0.563669 0.18748399999999993 1.0000\n O O26 1.0 0.563669 0.5635120000000001 0.6853349999999997 1.0000\n O O27 1.0 0.064377 0.064286 0.186927 1.0000\n O O28 1.0 0.064286 0.064377 0.68441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ca3NdTl2Cu8Pb2O28H\n_chemical_formula_sum \"Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28 H1\"\n_cell_length_a 13.3986122\n_cell_length_b 13.39814014\n_cell_length_c 7.618955399999999\n_cell_angle_alpha 73.48496824000001\n_cell_angle_beta 73.47816135\n_cell_angle_gamma 33.03687040999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.857322 0.857322 0.142678 1.0000\n Sr Sr2 1.0 0.8573329999999999 0.857333 0.642667 1.0000\n Sr Sr3 1.0 0.35733299999999996 0.35733300000000007 0.1426669999999999 1.0000\n Sr Sr4 1.0 0.3553100000000002 0.35531 0.6446899999999997 1.0000\n Sr Sr5 1.0 0.64469 0.64469 0.35530999999999996 1.0000\n Sr Sr6 1.0 0.6426670000000001 0.642667 0.857333 1.0000\n Sr Sr7 1.0 0.14266700000000007 0.14266699999999996 0.3573329999999999 1.0000\n Sr Sr8 1.0 0.14267800000000005 0.14267800000000003 0.8573219999999997 1.0000\n Ca Ca1 1.0 3.830685056678452e-18 1.519941600222932e-17 0.4999999999999998 1.0000\n Ca Ca2 1.0 0.5 0.49999999999999994 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.0 1.0000\n Nd Nd1 1.0 0.4999999999999998 0.5000000000000002 0.4999999999999998 1.0000\n Tl Tl1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tl Tl2 1.0 0.9999999999999998 0.5000000000000002 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.17903000000000002 0.682299 0.82097 1.0000\n Cu Cu2 1.0 0.17950800000000006 0.682835 0.31716499999999986 1.0000\n Cu Cu3 1.0 0.6828350000000001 0.17950800000000003 0.820492 1.0000\n Cu Cu4 1.0 0.682299 0.17903 0.317701 1.0000\n Cu Cu5 1.0 0.8209700000000003 0.317701 0.17903 1.0000\n Cu Cu6 1.0 0.8204920000000002 0.317165 0.6828349999999997 1.0000\n Cu Cu7 1.0 0.317165 0.820492 0.17950799999999995 1.0000\n Cu Cu8 1.0 0.31770100000000007 0.82097 0.682299 1.0000\n Pb Pb1 1.0 0.49999999999999994 1.519941600222932e-17 0.4999999999999998 1.0000\n Pb Pb2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.08790900000000011 0.586856 0.912091 1.0000\n O O2 1.0 0.08626099999999999 0.5845880000000001 0.41541199999999984 1.0000\n O O3 1.0 0.584588 0.08626100000000002 0.913739 1.0000\n O O4 1.0 0.586856 0.087909 0.413144 1.0000\n O O5 1.0 0.912091 0.41314399999999996 0.087909 1.0000\n O O6 1.0 0.9137390000000003 0.415412 0.584588 1.0000\n O O7 1.0 0.41541199999999995 0.913739 0.08626099999999998 1.0000\n O O8 1.0 0.4131440000000002 0.912091 0.586856 1.0000\n O O9 1.0 0.7502240000000003 0.750224 0.24977599999999997 1.0000\n O O10 1.0 0.7500000000000009 0.75 0.7499999999999997 1.0000\n O O11 1.0 0.2499999999999999 0.2500000000000001 0.24999999999999992 1.0000\n O O12 1.0 0.2497760000000001 0.24977600000000005 0.7502239999999998 1.0000\n O O13 1.0 0.186927 0.68441 0.064377 1.0000\n O O14 1.0 0.187484 0.685335 0.563512 1.0000\n O O15 1.0 0.6844100000000001 0.186927 0.064286 1.0000\n O O16 1.0 0.6853350000000001 0.187484 0.563669 1.0000\n O O17 1.0 0.9356229999999999 0.935714 0.813073 1.0000\n O O18 1.0 0.9357140000000003 0.9356229999999999 0.31559 1.0000\n O O19 1.0 0.43648799999999993 0.4363310000000001 0.8125159999999999 1.0000\n O O20 1.0 0.4363310000000001 0.436488 0.314665 1.0000\n O O21 1.0 0.8125160000000002 0.314665 0.436488 1.0000\n O O22 1.0 0.8130730000000002 0.31559000000000004 0.9356229999999996 1.0000\n O O23 1.0 0.3146649999999999 0.812516 0.436331 1.0000\n O O24 1.0 0.31559 0.813073 0.935714 1.0000\n O O25 1.0 0.563512 0.563669 0.18748399999999993 1.0000\n O O26 1.0 0.563669 0.5635120000000001 0.6853349999999997 1.0000\n O O27 1.0 0.064377 0.064286 0.186927 1.0000\n O O28 1.0 0.064286 0.064377 0.68441 1.0000\n H H1 1.0 0.5202473440000002 0.5203826779999999 0.19611120799999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f853e2f-ad8e-47f6-a024-83e608ed7513", "mp_id": "mp-1110792", "action_prompt": "Insert a Rn atom in the line between atoms at indices 8 and 1, and the inserted atom must be 2.43 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3InCl6\n_chemical_formula_sum \"Na3 In1 Cl6\"\n_cell_length_a 7.37474189\n_cell_length_b 7.37474189\n_cell_length_c 7.374741889999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.7500000000000002 0.7499999999999998 1.0000\n Na Na2 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999992 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999983 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7581359999999999 0.24186400000000002 0.241864 1.0000\n Cl Cl2 1.0 0.24186400000000005 0.24186400000000008 0.7581359999999998 1.0000\n Cl Cl3 1.0 0.24186399999999997 0.758136 0.7581359999999998 1.0000\n Cl Cl4 1.0 0.24186399999999997 0.758136 0.241864 1.0000\n Cl Cl5 1.0 0.7581359999999999 0.24186400000000008 0.7581359999999998 1.0000\n Cl Cl6 1.0 0.7581360000000001 0.758136 0.241864 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3InCl6Rn\n_chemical_formula_sum \"Na3 In1 Cl6 Rn1\"\n_cell_length_a 7.37474189\n_cell_length_b 7.37474189\n_cell_length_c 7.374741889999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999998 0.7500000000000002 0.7499999999999998 1.0000\n Na Na2 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999992 1.0000\n Na Na3 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999983 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.7581359999999999 0.24186400000000002 0.241864 1.0000\n Cl Cl2 1.0 0.24186400000000005 0.24186400000000008 0.7581359999999998 1.0000\n Cl Cl3 1.0 0.24186399999999997 0.758136 0.7581359999999998 1.0000\n Cl Cl4 1.0 0.24186399999999997 0.758136 0.241864 1.0000\n Cl Cl5 1.0 0.7581359999999999 0.24186400000000008 0.7581359999999998 1.0000\n Cl Cl6 1.0 0.7581360000000001 0.758136 0.241864 1.0000\n Rn Rn1 1.0 0.566568728 0.24493127199999998 0.5665687279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "51e6199d-e72f-4ce5-b3cb-6167fc11bc73", "mp_id": "mp-1221912", "action_prompt": "Insert a Es atom in the line between atoms at indices 2 and 1, and the inserted atom must be 0.62 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2CrGa3S8\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2CrGa3S8Es\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8 Es1\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n Es Es1 1.0 0.6711858559999998 0.671185856 0.14268863199999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04748ce2-f2b1-48b2-9ec9-cd4aa1c7a9d0", "mp_id": "mp-2884", "action_prompt": "Insert a P atom in the line between atoms at indices 11 and 13, and the inserted atom must be 1.15 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Mn6S8\n_chemical_formula_sum \"Cs4 Mn6 S8\"\n_cell_length_a 6.08330977\n_cell_length_b 9.652656439999998\n_cell_length_c 9.65265607\n_cell_angle_alpha 73.9593348\n_cell_angle_beta 71.63250836\n_cell_angle_gamma 71.63250777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.23563106000000006 0.11931333999999999 0.8806866599999998 1.0000\n Cs Cs2 1.0 0.7356310599999998 0.38068666000000007 0.61931334 1.0000\n Cs Cs3 1.0 0.26436893999999966 0.61931334 0.38068666 1.0000\n Cs Cs4 1.0 0.7643689399999996 0.88068666 0.11931333999999999 1.0000\n Mn Mn1 1.0 0.2499999999999997 0.25000000000000006 0.25 1.0000\n Mn Mn2 1.0 0.7499999999999998 0.7499999999999999 0.7499999999999997 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.47460590999999996 0.02539409 1.0000\n Mn Mn4 1.0 0.7499999999999997 0.025394090000000005 0.47460590999999996 1.0000\n Mn Mn5 1.0 0.25000000000000006 0.9746059099999999 0.52539409 1.0000\n Mn Mn6 1.0 0.2499999999999997 0.52539409 0.97460591 1.0000\n S S1 1.0 0.93754411 0.48015055000000006 0.21024683999999996 1.0000\n S S2 1.0 0.12794250000000001 0.019849449999999987 0.28975316 1.0000\n S S3 1.0 0.56245589 0.28975316 0.01984945 1.0000\n S S4 1.0 0.37205750000000004 0.21024683999999996 0.48015055 1.0000\n S S5 1.0 0.43754410999999976 0.71024684 0.98015055 1.0000\n S S6 1.0 0.6279425000000001 0.7897531599999998 0.51984945 1.0000\n S S7 1.0 0.8720575000000002 0.98015055 0.71024684 1.0000\n S S8 1.0 0.06245588999999996 0.5198494499999999 0.78975316 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Mn6S8P\n_chemical_formula_sum \"Cs4 Mn6 S8 P1\"\n_cell_length_a 6.08330977\n_cell_length_b 9.652656439999998\n_cell_length_c 9.65265607\n_cell_angle_alpha 73.9593348\n_cell_angle_beta 71.63250836\n_cell_angle_gamma 71.63250777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.23563106000000006 0.11931333999999999 0.8806866599999998 1.0000\n Cs Cs2 1.0 0.7356310599999998 0.38068666000000007 0.61931334 1.0000\n Cs Cs3 1.0 0.26436893999999966 0.61931334 0.38068666 1.0000\n Cs Cs4 1.0 0.7643689399999996 0.88068666 0.11931333999999999 1.0000\n Mn Mn1 1.0 0.2499999999999997 0.25000000000000006 0.25 1.0000\n Mn Mn2 1.0 0.7499999999999998 0.7499999999999999 0.7499999999999997 1.0000\n Mn Mn3 1.0 0.7499999999999999 0.47460590999999996 0.02539409 1.0000\n Mn Mn4 1.0 0.7499999999999997 0.025394090000000005 0.47460590999999996 1.0000\n Mn Mn5 1.0 0.25000000000000006 0.9746059099999999 0.52539409 1.0000\n Mn Mn6 1.0 0.2499999999999997 0.52539409 0.97460591 1.0000\n S S1 1.0 0.93754411 0.48015055000000006 0.21024683999999996 1.0000\n S S2 1.0 0.12794250000000001 0.019849449999999987 0.28975316 1.0000\n S S3 1.0 0.56245589 0.28975316 0.01984945 1.0000\n S S4 1.0 0.37205750000000004 0.21024683999999996 0.48015055 1.0000\n S S5 1.0 0.43754410999999976 0.71024684 0.98015055 1.0000\n S S6 1.0 0.6279425000000001 0.7897531599999998 0.51984945 1.0000\n S S7 1.0 0.8720575000000002 0.98015055 0.71024684 1.0000\n S S8 1.0 0.06245588999999996 0.5198494499999999 0.78975316 1.0000\n P P1 1.0 0.20215346000000003 0.07773025655999997 0.34763396656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5ad5d86-56d6-45e5-92d9-e32947b1da02", "mp_id": "mp-558545", "action_prompt": "Insert a Ce atom in the line between atoms at indices 35 and 18, and the inserted atom must be 2.66 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural C8S4N12Cl12\n_chemical_formula_sum \"C8 S4 N12 Cl12\"\n_cell_length_a 7.765921\n_cell_length_b 8.326056\n_cell_length_c 12.57591833\n_cell_angle_alpha 84.22908205\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.025341 0.351251 0.159997 1.0000\n C C2 1.0 0.7693469999999997 0.39847100000000013 0.23944800000000002 1.0000\n C C3 1.0 0.47465899999999983 0.851251 0.159997 1.0000\n C C4 1.0 0.7306529999999997 0.898471 0.23944800000000002 1.0000\n C C5 1.0 0.230653 0.601529 0.760552 1.0000\n C C6 1.0 0.974659 0.648749 0.840003 1.0000\n C C7 1.0 0.525341 0.14874899999999996 0.840003 1.0000\n C C8 1.0 0.269347 0.10152899999999998 0.760552 1.0000\n S S1 1.0 0.037122 0.45833900000000005 0.339521 1.0000\n S S2 1.0 0.46287799999999985 0.958339 0.339521 1.0000\n S S3 1.0 0.537122 0.041661 0.660479 1.0000\n S S4 1.0 0.9628779999999997 0.541661 0.660479 1.0000\n N N1 1.0 0.37223199999999984 0.91361 0.22999 1.0000\n N N2 1.0 0.8305659999999997 0.4685520000000001 0.321966 1.0000\n N N3 1.0 0.35407299999999986 0.16662199999999994 0.8382960000000003 1.0000\n N N4 1.0 0.645927 0.833378 0.161704 1.0000\n N N5 1.0 0.33056599999999997 0.031448000000000004 0.678034 1.0000\n N N6 1.0 0.169434 0.531448 0.678034 1.0000\n N N7 1.0 0.145927 0.666622 0.8382960000000003 1.0000\n N N8 1.0 0.6694339999999996 0.968552 0.321966 1.0000\n N N9 1.0 0.854073 0.333378 0.161704 1.0000\n N N10 1.0 0.127768 0.41361000000000003 0.22999 1.0000\n N N11 1.0 0.8722319999999997 0.58639 0.77001 1.0000\n N N12 1.0 0.6277679999999997 0.08639000000000001 0.77001 1.0000\n Cl Cl1 1.0 0.4516749999999998 0.602411 0.77115 1.0000\n Cl Cl2 1.0 0.06853699999999996 0.236973 0.445113 1.0000\n Cl Cl3 1.0 0.04832499999999998 0.10241099999999999 0.77115 1.0000\n Cl Cl4 1.0 0.548325 0.397589 0.22885 1.0000\n Cl Cl5 1.0 0.6280479999999997 0.209724 0.950191 1.0000\n Cl Cl6 1.0 0.9314629999999997 0.763027 0.554887 1.0000\n Cl Cl7 1.0 0.4314629999999998 0.736973 0.445113 1.0000\n Cl Cl8 1.0 0.371952 0.790276 0.049809 1.0000\n Cl Cl9 1.0 0.128048 0.290276 0.049809 1.0000\n Cl Cl10 1.0 0.8719519999999996 0.709724 0.950191 1.0000\n Cl Cl11 1.0 0.951675 0.897589 0.22885 1.0000\n Cl Cl12 1.0 0.5685369999999996 0.263027 0.554887 1.0000\n", "output": "data_image0\n_chemical_formula_structural C8S4N12Cl12Ce\n_chemical_formula_sum \"C8 S4 N12 Cl12 Ce1\"\n_cell_length_a 7.765921\n_cell_length_b 8.326056\n_cell_length_c 12.57591833\n_cell_angle_alpha 84.22908205\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.025341 0.351251 0.159997 1.0000\n C C2 1.0 0.7693469999999997 0.39847100000000013 0.23944800000000002 1.0000\n C C3 1.0 0.47465899999999983 0.851251 0.159997 1.0000\n C C4 1.0 0.7306529999999997 0.898471 0.23944800000000002 1.0000\n C C5 1.0 0.230653 0.601529 0.760552 1.0000\n C C6 1.0 0.974659 0.648749 0.840003 1.0000\n C C7 1.0 0.525341 0.14874899999999996 0.840003 1.0000\n C C8 1.0 0.269347 0.10152899999999998 0.760552 1.0000\n S S1 1.0 0.037122 0.45833900000000005 0.339521 1.0000\n S S2 1.0 0.46287799999999985 0.958339 0.339521 1.0000\n S S3 1.0 0.537122 0.041661 0.660479 1.0000\n S S4 1.0 0.9628779999999997 0.541661 0.660479 1.0000\n N N1 1.0 0.37223199999999984 0.91361 0.22999 1.0000\n N N2 1.0 0.8305659999999997 0.4685520000000001 0.321966 1.0000\n N N3 1.0 0.35407299999999986 0.16662199999999994 0.8382960000000003 1.0000\n N N4 1.0 0.645927 0.833378 0.161704 1.0000\n N N5 1.0 0.33056599999999997 0.031448000000000004 0.678034 1.0000\n N N6 1.0 0.169434 0.531448 0.678034 1.0000\n N N7 1.0 0.145927 0.666622 0.8382960000000003 1.0000\n N N8 1.0 0.6694339999999996 0.968552 0.321966 1.0000\n N N9 1.0 0.854073 0.333378 0.161704 1.0000\n N N10 1.0 0.127768 0.41361000000000003 0.22999 1.0000\n N N11 1.0 0.8722319999999997 0.58639 0.77001 1.0000\n N N12 1.0 0.6277679999999997 0.08639000000000001 0.77001 1.0000\n Cl Cl1 1.0 0.4516749999999998 0.602411 0.77115 1.0000\n Cl Cl2 1.0 0.06853699999999996 0.236973 0.445113 1.0000\n Cl Cl3 1.0 0.04832499999999998 0.10241099999999999 0.77115 1.0000\n Cl Cl4 1.0 0.548325 0.397589 0.22885 1.0000\n Cl Cl5 1.0 0.6280479999999997 0.209724 0.950191 1.0000\n Cl Cl6 1.0 0.9314629999999997 0.763027 0.554887 1.0000\n Cl Cl7 1.0 0.4314629999999998 0.736973 0.445113 1.0000\n Cl Cl8 1.0 0.371952 0.790276 0.049809 1.0000\n Cl Cl9 1.0 0.128048 0.290276 0.049809 1.0000\n Cl Cl10 1.0 0.8719519999999996 0.709724 0.950191 1.0000\n Cl Cl11 1.0 0.951675 0.897589 0.22885 1.0000\n Cl Cl12 1.0 0.5685369999999996 0.263027 0.554887 1.0000\n Ce Ce1 1.0 0.38427903999999974 0.43899442 0.6784533240000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c67737b-b09f-4747-840e-63d3c0cf1f6d", "mp_id": "mp-705680", "action_prompt": "Insert a N atom in the line between atoms at indices 15 and 4, and the inserted atom must be 2.32 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Mo4O18\n_chemical_formula_sum \"La4 Mo4 O18\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Mo4O18N\n_chemical_formula_sum \"La4 Mo4 O18 N1\"\n_cell_length_a 7.270955\n_cell_length_b 7.289629140000001\n_cell_length_c 7.34939515\n_cell_angle_alpha 89.47068859\n_cell_angle_beta 88.35481316000002\n_cell_angle_gamma 87.76302988999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.166279 0.388916 0.3381669999999999 1.0000\n La La2 1.0 0.33135000000000003 0.847641 0.657924 1.0000\n La La3 1.0 0.6439950000000003 0.6391510000000002 0.158272 1.0000\n La La4 1.0 0.856312 0.14258800000000008 0.9081139999999998 1.0000\n Mo Mo1 1.0 0.18046900000000007 0.8262170000000003 0.12347599999999999 1.0000\n Mo Mo2 1.0 0.330667 0.323134 0.8044429999999997 1.0000\n Mo Mo3 1.0 0.6568600000000001 0.17426200000000008 0.34308199999999983 1.0000\n Mo Mo4 1.0 0.8231770000000004 0.666326 0.6758809999999998 1.0000\n O O1 1.0 0.05462900000000002 0.654293 0.5790089999999997 1.0000\n O O2 1.0 0.132592 0.05611400000000002 0.2050339999999999 1.0000\n O O3 1.0 0.079518 0.887179 0.88268 1.0000\n O O4 1.0 0.149397 0.21000100000000008 0.689026 1.0000\n O O5 1.0 0.323418 0.724239 0.315703 1.0000\n O O6 1.0 0.392566 0.512625 0.6652149999999997 1.0000\n O O7 1.0 0.3968380000000002 0.772196 0.9748269999999998 1.0000\n O O8 1.0 0.23759600000000008 0.40101000000000014 0.01799199999999999 1.0000\n O O9 1.0 0.4529500000000002 0.075643 0.46285499999999985 1.0000\n O O10 1.0 0.48827000000000004 0.380058 0.292697 1.0000\n O O11 1.0 0.519064 0.165138 0.8416399999999997 1.0000\n O O12 1.0 0.6783650000000003 0.665628 0.48513399999999984 1.0000\n O O13 1.0 0.704414 0.9849190000000003 0.180735 1.0000\n O O14 1.0 0.7238230000000003 0.855272 0.8035899999999997 1.0000\n O O15 1.0 0.8203130000000003 0.328354 0.181158 1.0000\n O O16 1.0 0.7856530000000004 0.47353100000000015 0.8246929999999997 1.0000\n O O17 1.0 0.8129050000000002 0.173403 0.526377 1.0000\n O O18 1.0 0.99538 0.6669600000000003 0.180078 1.0000\n N N1 1.0 0.1962360520000001 0.7088598680000002 0.09436241599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b393ae8d-8950-45b2-8dd5-18bb317681c9", "mp_id": "mp-25284", "action_prompt": "Insert a Fr atom in the line between atoms at indices 19 and 3, and the inserted atom must be 4.48 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4Ni2O12\n_chemical_formula_sum \"Li2 Mn4 Ni2 O12\"\n_cell_length_a 5.04900018\n_cell_length_b 5.04906524\n_cell_length_c 10.42357366\n_cell_angle_alpha 86.33280131\n_cell_angle_beta 93.66216847\n_cell_angle_gamma 120.76071514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.343383 0.8433970000000003 0.24991299999999997 1.0000\n Li Li2 1.0 0.656618 0.1566030000000001 0.750086 1.0000\n Mn Mn1 1.0 0.1694610000000002 0.8353630000000003 0.505073 1.0000\n Mn Mn2 1.0 0.33536200000000005 0.669464 0.9949200000000001 1.0000\n Mn Mn3 1.0 0.6646420000000001 0.330538 0.005084 1.0000\n Mn Mn4 1.0 0.8305419999999999 0.164646 0.49492699999999995 1.0000\n Ni Ni1 1.0 0.4999950000000001 0.49999700000000014 0.4999990000000001 1.0000\n Ni Ni2 1.0 0.999999 1.0000000000000004e-06 1.0000000000000002e-06 1.0000\n O O1 1.0 0.515888 0.8587140000000001 0.602356 1.0000\n O O2 1.0 0.6412039999999999 0.9840930000000001 0.102406 1.0000\n O O3 1.0 0.358797 0.015906000000000014 0.897594 1.0000\n O O4 1.0 0.834812 0.47973600000000005 0.594759 1.0000\n O O5 1.0 0.484111 0.141283 0.397642 1.0000\n O O6 1.0 0.824643 0.836632 0.4075619999999999 1.0000\n O O7 1.0 0.020209999999999995 0.665061 0.094818 1.0000\n O O8 1.0 0.979789 0.33493799999999996 0.90518 1.0000\n O O9 1.0 0.6633599999999997 0.67534 0.907513 1.0000\n O O10 1.0 0.175356 0.163366 0.592437 1.0000\n O O11 1.0 0.336639 0.324658 0.092487 1.0000\n O O12 1.0 0.165187 0.520263 0.405239 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4Ni2O12Fr\n_chemical_formula_sum \"Li2 Mn4 Ni2 O12 Fr1\"\n_cell_length_a 5.04900018\n_cell_length_b 5.04906524\n_cell_length_c 10.42357366\n_cell_angle_alpha 86.33280131\n_cell_angle_beta 93.66216847\n_cell_angle_gamma 120.76071514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.343383 0.8433970000000003 0.24991299999999997 1.0000\n Li Li2 1.0 0.656618 0.1566030000000001 0.750086 1.0000\n Mn Mn1 1.0 0.1694610000000002 0.8353630000000003 0.505073 1.0000\n Mn Mn2 1.0 0.33536200000000005 0.669464 0.9949200000000001 1.0000\n Mn Mn3 1.0 0.6646420000000001 0.330538 0.005084 1.0000\n Mn Mn4 1.0 0.8305419999999999 0.164646 0.49492699999999995 1.0000\n Ni Ni1 1.0 0.4999950000000001 0.49999700000000014 0.4999990000000001 1.0000\n Ni Ni2 1.0 0.999999 1.0000000000000004e-06 1.0000000000000002e-06 1.0000\n O O1 1.0 0.515888 0.8587140000000001 0.602356 1.0000\n O O2 1.0 0.6412039999999999 0.9840930000000001 0.102406 1.0000\n O O3 1.0 0.358797 0.015906000000000014 0.897594 1.0000\n O O4 1.0 0.834812 0.47973600000000005 0.594759 1.0000\n O O5 1.0 0.484111 0.141283 0.397642 1.0000\n O O6 1.0 0.824643 0.836632 0.4075619999999999 1.0000\n O O7 1.0 0.020209999999999995 0.665061 0.094818 1.0000\n O O8 1.0 0.979789 0.33493799999999996 0.90518 1.0000\n O O9 1.0 0.6633599999999997 0.67534 0.907513 1.0000\n O O10 1.0 0.175356 0.163366 0.592437 1.0000\n O O11 1.0 0.336639 0.324658 0.092487 1.0000\n O O12 1.0 0.165187 0.520263 0.405239 1.0000\n Fr Fr1 1.0 0.2883937000000001 0.6282845240000001 0.832168044 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47e5c5ac-fb34-419d-b3e0-72a1d181730d", "mp_id": "mp-643263", "action_prompt": "Insert a O atom in the line between atoms at indices 8 and 2, and the inserted atom must be 0.71 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3VH6O7\n_chemical_formula_sum \"Na3 V1 H6 O7\"\n_cell_length_a 5.58858274\n_cell_length_b 5.58858274\n_cell_length_c 5.588582330000001\n_cell_angle_alpha 100.00373742\n_cell_angle_beta 100.00373742\n_cell_angle_gamma 100.00374030000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4285769999999999 0.624315 0.177352 1.0000\n Na Na2 1.0 0.17735199999999998 0.428577 0.6243150000000001 1.0000\n Na Na3 1.0 0.6243149999999998 0.177352 0.428577 1.0000\n V V1 1.0 0.9973839999999998 0.9973839999999999 0.997384 1.0000\n H H1 1.0 0.5111379999999999 0.883625 0.750892 1.0000\n H H2 1.0 0.750892 0.511138 0.883625 1.0000\n H H3 1.0 0.8836249999999998 0.7508919999999998 0.511138 1.0000\n H H4 1.0 0.256116 0.923461 0.607753 1.0000\n H H5 1.0 0.607753 0.256116 0.923461 1.0000\n H H6 1.0 0.923461 0.607753 0.256116 1.0000\n O O1 1.0 0.21827299999999997 0.21827299999999997 0.218273 1.0000\n O O2 1.0 0.6937089999999999 0.999786 0.043776 1.0000\n O O3 1.0 0.043775999999999995 0.693709 0.9997860000000001 1.0000\n O O4 1.0 0.9997859999999997 0.04377599999999994 0.693709 1.0000\n O O5 1.0 0.39704199999999995 0.839512 0.582209 1.0000\n O O6 1.0 0.582209 0.397042 0.839512 1.0000\n O O7 1.0 0.839512 0.582209 0.397042 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3VH6O8\n_chemical_formula_sum \"Na3 V1 H6 O8\"\n_cell_length_a 5.58858274\n_cell_length_b 5.58858274\n_cell_length_c 5.588582330000001\n_cell_angle_alpha 100.00373742\n_cell_angle_beta 100.00373742\n_cell_angle_gamma 100.00374030000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4285769999999999 0.624315 0.177352 1.0000\n Na Na2 1.0 0.17735199999999998 0.428577 0.6243150000000001 1.0000\n Na Na3 1.0 0.6243149999999998 0.177352 0.428577 1.0000\n V V1 1.0 0.9973839999999998 0.9973839999999999 0.997384 1.0000\n H H1 1.0 0.5111379999999999 0.883625 0.750892 1.0000\n H H2 1.0 0.750892 0.511138 0.883625 1.0000\n H H3 1.0 0.8836249999999998 0.7508919999999998 0.511138 1.0000\n H H4 1.0 0.256116 0.923461 0.607753 1.0000\n H H5 1.0 0.607753 0.256116 0.923461 1.0000\n H H6 1.0 0.923461 0.607753 0.256116 1.0000\n O O1 1.0 0.21827299999999997 0.21827299999999997 0.218273 1.0000\n O O2 1.0 0.6937089999999999 0.999786 0.043776 1.0000\n O O3 1.0 0.043775999999999995 0.693709 0.9997860000000001 1.0000\n O O4 1.0 0.9997859999999997 0.04377599999999994 0.693709 1.0000\n O O5 1.0 0.39704199999999995 0.839512 0.582209 1.0000\n O O6 1.0 0.582209 0.397042 0.839512 1.0000\n O O7 1.0 0.839512 0.582209 0.397042 1.0000\n O O8 1.0 0.6120259959999999 0.235794888 0.7957809279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2bad2771-82a4-4695-9b6d-6724f921eb0a", "mp_id": "mp-697170", "action_prompt": "Insert a U atom in the line between atoms at indices 27 and 38, and the inserted atom must be 1.72 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4H24Br8N8\n_chemical_formula_sum \"Mg4 H24 Br8 N8\"\n_cell_length_a 6.012089\n_cell_length_b 8.046786\n_cell_length_c 12.006075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.501039 0.75 0.49994499999999986 1.0000\n Mg Mg2 1.0 0.001039 0.75 5.5e-05 1.0000\n Mg Mg3 1.0 0.498961 0.25 0.500055 1.0000\n Mg Mg4 1.0 0.998961 0.25 0.999945 1.0000\n H H1 1.0 0.291836 0.75 0.704407 1.0000\n H H2 1.0 0.7918360000000001 0.75 0.795593 1.0000\n H H3 1.0 0.708164 0.25 0.295593 1.0000\n H H4 1.0 0.208164 0.25 0.204407 1.0000\n H H5 1.0 0.135845 0.851115 0.615032 1.0000\n H H6 1.0 0.635845 0.648885 0.884968 1.0000\n H H7 1.0 0.864155 0.351115 0.3849679999999999 1.0000\n H H8 1.0 0.364155 0.148885 0.11503199999999998 1.0000\n H H9 1.0 0.864155 0.148885 0.3849679999999999 1.0000\n H H10 1.0 0.364155 0.351115 0.11503199999999998 1.0000\n H H11 1.0 0.135845 0.648885 0.615032 1.0000\n H H12 1.0 0.635845 0.851115 0.884968 1.0000\n H H13 1.0 0.913692 0.75 0.39839199999999997 1.0000\n H H14 1.0 0.4136920000000001 0.75 0.101608 1.0000\n H H15 1.0 0.08630800000000001 0.25 0.601608 1.0000\n H H16 1.0 0.586308 0.25 0.8983919999999999 1.0000\n H H17 1.0 0.739186 0.850622 0.318401 1.0000\n H H18 1.0 0.239186 0.649378 0.18159899999999995 1.0000\n H H19 1.0 0.260814 0.350622 0.6815989999999997 1.0000\n H H20 1.0 0.7608140000000001 0.149378 0.818401 1.0000\n H H21 1.0 0.260814 0.149378 0.6815989999999997 1.0000\n H H22 1.0 0.7608140000000001 0.350622 0.818401 1.0000\n H H23 1.0 0.739186 0.649378 0.318401 1.0000\n H H24 1.0 0.239186 0.850622 0.18159899999999995 1.0000\n Br Br1 1.0 0.221744 0.999168 0.8868259999999998 1.0000\n Br Br2 1.0 0.721744 0.500832 0.613174 1.0000\n Br Br3 1.0 0.778256 0.499168 0.113174 1.0000\n Br Br4 1.0 0.27825600000000006 0.000832 0.38682599999999995 1.0000\n Br Br5 1.0 0.778256 0.000832 0.113174 1.0000\n Br Br6 1.0 0.27825600000000006 0.499168 0.38682599999999995 1.0000\n Br Br7 1.0 0.221744 0.500832 0.8868259999999998 1.0000\n Br Br8 1.0 0.721744 0.999168 0.613174 1.0000\n N N1 1.0 0.239221 0.75 0.6229839999999999 1.0000\n N N2 1.0 0.739221 0.75 0.877016 1.0000\n N N3 1.0 0.7607790000000001 0.25 0.377016 1.0000\n N N4 1.0 0.260779 0.25 0.12298399999999998 1.0000\n N N5 1.0 0.751901 0.75 0.37088 1.0000\n N N6 1.0 0.251901 0.75 0.12911999999999998 1.0000\n N N7 1.0 0.24809900000000004 0.25 0.6291199999999999 1.0000\n N N8 1.0 0.7480990000000001 0.25 0.87088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4H24Br8N8U\n_chemical_formula_sum \"Mg4 H24 Br8 N8 U1\"\n_cell_length_a 6.012089\n_cell_length_b 8.046786\n_cell_length_c 12.006075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.501039 0.75 0.49994499999999986 1.0000\n Mg Mg2 1.0 0.001039 0.75 5.5e-05 1.0000\n Mg Mg3 1.0 0.498961 0.25 0.500055 1.0000\n Mg Mg4 1.0 0.998961 0.25 0.999945 1.0000\n H H1 1.0 0.291836 0.75 0.704407 1.0000\n H H2 1.0 0.7918360000000001 0.75 0.795593 1.0000\n H H3 1.0 0.708164 0.25 0.295593 1.0000\n H H4 1.0 0.208164 0.25 0.204407 1.0000\n H H5 1.0 0.135845 0.851115 0.615032 1.0000\n H H6 1.0 0.635845 0.648885 0.884968 1.0000\n H H7 1.0 0.864155 0.351115 0.3849679999999999 1.0000\n H H8 1.0 0.364155 0.148885 0.11503199999999998 1.0000\n H H9 1.0 0.864155 0.148885 0.3849679999999999 1.0000\n H H10 1.0 0.364155 0.351115 0.11503199999999998 1.0000\n H H11 1.0 0.135845 0.648885 0.615032 1.0000\n H H12 1.0 0.635845 0.851115 0.884968 1.0000\n H H13 1.0 0.913692 0.75 0.39839199999999997 1.0000\n H H14 1.0 0.4136920000000001 0.75 0.101608 1.0000\n H H15 1.0 0.08630800000000001 0.25 0.601608 1.0000\n H H16 1.0 0.586308 0.25 0.8983919999999999 1.0000\n H H17 1.0 0.739186 0.850622 0.318401 1.0000\n H H18 1.0 0.239186 0.649378 0.18159899999999995 1.0000\n H H19 1.0 0.260814 0.350622 0.6815989999999997 1.0000\n H H20 1.0 0.7608140000000001 0.149378 0.818401 1.0000\n H H21 1.0 0.260814 0.149378 0.6815989999999997 1.0000\n H H22 1.0 0.7608140000000001 0.350622 0.818401 1.0000\n H H23 1.0 0.739186 0.649378 0.318401 1.0000\n H H24 1.0 0.239186 0.850622 0.18159899999999995 1.0000\n Br Br1 1.0 0.221744 0.999168 0.8868259999999998 1.0000\n Br Br2 1.0 0.721744 0.500832 0.613174 1.0000\n Br Br3 1.0 0.778256 0.499168 0.113174 1.0000\n Br Br4 1.0 0.27825600000000006 0.000832 0.38682599999999995 1.0000\n Br Br5 1.0 0.778256 0.000832 0.113174 1.0000\n Br Br6 1.0 0.27825600000000006 0.499168 0.38682599999999995 1.0000\n Br Br7 1.0 0.221744 0.500832 0.8868259999999998 1.0000\n Br Br8 1.0 0.721744 0.999168 0.613174 1.0000\n N N1 1.0 0.239221 0.75 0.6229839999999999 1.0000\n N N2 1.0 0.739221 0.75 0.877016 1.0000\n N N3 1.0 0.7607790000000001 0.25 0.377016 1.0000\n N N4 1.0 0.260779 0.25 0.12298399999999998 1.0000\n N N5 1.0 0.751901 0.75 0.37088 1.0000\n N N6 1.0 0.251901 0.75 0.12911999999999998 1.0000\n N N7 1.0 0.24809900000000004 0.25 0.6291199999999999 1.0000\n N N8 1.0 0.7480990000000001 0.25 0.87088 1.0000\n U U1 1.0 0.38366726100000004 0.684249706 0.235729509 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae8262c0-7fa6-417e-82c4-01b5c5487a1f", "mp_id": "mp-1193845", "action_prompt": "Insert a Ir atom in the line between atoms at indices 16 and 4, and the inserted atom must be 5.00 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6Al7Cu16\n_chemical_formula_sum \"Ho6 Al7 Cu16\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6Al7Cu16Ir\n_chemical_formula_sum \"Ho6 Al7 Cu16 Ir1\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n Ir Ir1 1.0 0.2432440900000001 0.545818406 0.24324409000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2708b92-4167-41d6-9f6c-78f31b2a527f", "mp_id": "mp-1106174", "action_prompt": "Insert a Lu atom in the line between atoms at indices 2 and 9, and the inserted atom must be 5.60 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb14Rh6\n_chemical_formula_sum \"Tb14 Rh6\"\n_cell_length_a 6.19766051\n_cell_length_b 9.79902498\n_cell_length_c 9.798996650000001\n_cell_angle_alpha 120.00022491999995\n_cell_angle_beta 90.00107083000002\n_cell_angle_gamma 90.00095888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.46163455000000003 0.33337881999999996 0.6666582599999996 1.0000\n Tb Tb2 1.0 0.96164499 0.6666261799999998 0.3333482099999998 1.0000\n Tb Tb3 1.0 0.25373777 0.1237920099999999 0.87625385 1.0000\n Tb Tb4 1.0 0.25371549 0.7524253500000002 0.87618774 1.0000\n Tb Tb5 1.0 0.25373475 0.12383078000000002 0.24756667 1.0000\n Tb Tb6 1.0 0.75373048 0.87624599 0.12373540999999999 1.0000\n Tb Tb7 1.0 0.7537116 0.2475321 0.12379482 1.0000\n Tb Tb8 1.0 0.75372346 0.8762033500000002 0.7524822399999997 1.0000\n Tb Tb9 1.0 0.4420232 0.54105695 0.45894788999999986 1.0000\n Tb Tb10 1.0 0.4420878700000001 0.9178821000000001 0.45894741 1.0000\n Tb Tb11 1.0 0.44204673000000005 0.54105856 0.0821266 1.0000\n Tb Tb12 1.0 0.9420254400000003 0.45887209000000007 0.54111076 1.0000\n Tb Tb13 1.0 0.9420967400000001 0.08225265 0.54111926 1.0000\n Tb Tb14 1.0 0.9420432 0.45887031000000006 0.91774244 1.0000\n Rh Rh1 1.0 0.18133765 0.81056257 0.18941578 1.0000\n Rh Rh2 1.0 0.18133392 0.37887777 0.18948629 1.0000\n Rh Rh3 1.0 0.18135103 0.81050908 0.62113121 1.0000\n Rh Rh4 1.0 0.6813412100000001 0.18950331999999995 0.8104927699999999 1.0000\n Rh Rh5 1.0 0.6813402700000002 0.62095936 0.81042438 1.0000\n Rh Rh6 1.0 0.6813396400000002 0.18956266 0.37902798 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb14Rh6Lu\n_chemical_formula_sum \"Tb14 Rh6 Lu1\"\n_cell_length_a 6.19766051\n_cell_length_b 9.79902498\n_cell_length_c 9.798996650000001\n_cell_angle_alpha 120.00022491999995\n_cell_angle_beta 90.00107083000002\n_cell_angle_gamma 90.00095888\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.46163455000000003 0.33337881999999996 0.6666582599999996 1.0000\n Tb Tb2 1.0 0.96164499 0.6666261799999998 0.3333482099999998 1.0000\n Tb Tb3 1.0 0.25373777 0.1237920099999999 0.87625385 1.0000\n Tb Tb4 1.0 0.25371549 0.7524253500000002 0.87618774 1.0000\n Tb Tb5 1.0 0.25373475 0.12383078000000002 0.24756667 1.0000\n Tb Tb6 1.0 0.75373048 0.87624599 0.12373540999999999 1.0000\n Tb Tb7 1.0 0.7537116 0.2475321 0.12379482 1.0000\n Tb Tb8 1.0 0.75372346 0.8762033500000002 0.7524822399999997 1.0000\n Tb Tb9 1.0 0.4420232 0.54105695 0.45894788999999986 1.0000\n Tb Tb10 1.0 0.4420878700000001 0.9178821000000001 0.45894741 1.0000\n Tb Tb11 1.0 0.44204673000000005 0.54105856 0.0821266 1.0000\n Tb Tb12 1.0 0.9420254400000003 0.45887209000000007 0.54111076 1.0000\n Tb Tb13 1.0 0.9420967400000001 0.08225265 0.54111926 1.0000\n Tb Tb14 1.0 0.9420432 0.45887031000000006 0.91774244 1.0000\n Rh Rh1 1.0 0.18133765 0.81056257 0.18941578 1.0000\n Rh Rh2 1.0 0.18133392 0.37887777 0.18948629 1.0000\n Rh Rh3 1.0 0.18135103 0.81050908 0.62113121 1.0000\n Rh Rh4 1.0 0.6813412100000001 0.18950331999999995 0.8104927699999999 1.0000\n Rh Rh5 1.0 0.6813402700000002 0.62095936 0.81042438 1.0000\n Rh Rh6 1.0 0.6813396400000002 0.18956266 0.37902798 1.0000\n Lu Lu1 1.0 0.3541283733000001 0.5470420279700001 0.6538295174800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d1f7fa5-3455-463a-b678-f7800504c437", "mp_id": "mp-16431", "action_prompt": "Insert a Tl atom in the line between atoms at indices 3 and 12, and the inserted atom must be 1.87 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural NdFe4P12\n_chemical_formula_sum \"Nd1 Fe4 P12\"\n_cell_length_a 6.73505209\n_cell_length_b 6.73505184\n_cell_length_c 6.73505201\n_cell_angle_alpha 109.47122118\n_cell_angle_beta 109.47122044\n_cell_angle_gamma 109.47122162\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe3 1.0 3.2968505953311984e-17 0.5 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n P P1 1.0 0.4956392500000001 0.84926909 0.64636916 1.0000\n P P2 1.0 0.20289993000000003 0.84926909 0.35363084 1.0000\n P P3 1.0 0.79710007 0.15073091000000008 0.64636916 1.0000\n P P4 1.0 0.15073091 0.35363084 0.50436075 1.0000\n P P5 1.0 0.3536308400000001 0.5043607500000002 0.15073091000000002 1.0000\n P P6 1.0 0.50436075 0.15073091 0.35363084 1.0000\n P P7 1.0 0.15073091000000002 0.64636916 0.7971000700000002 1.0000\n P P8 1.0 0.35363084 0.20289993000000003 0.84926909 1.0000\n P P9 1.0 0.8492690900000001 0.64636916 0.49563925 1.0000\n P P10 1.0 0.64636916 0.7971000700000004 0.15073091000000002 1.0000\n P P11 1.0 0.8492690900000001 0.35363084 0.20289993 1.0000\n P P12 1.0 0.64636916 0.49563925000000014 0.84926909 1.0000\n", "output": "data_image0\n_chemical_formula_structural NdFe4P12Tl\n_chemical_formula_sum \"Nd1 Fe4 P12 Tl1\"\n_cell_length_a 6.73505209\n_cell_length_b 6.73505184\n_cell_length_c 6.73505201\n_cell_angle_alpha 109.47122118\n_cell_angle_beta 109.47122044\n_cell_angle_gamma 109.47122162\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe3 1.0 3.2968505953311984e-17 0.5 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n P P1 1.0 0.4956392500000001 0.84926909 0.64636916 1.0000\n P P2 1.0 0.20289993000000003 0.84926909 0.35363084 1.0000\n P P3 1.0 0.79710007 0.15073091000000008 0.64636916 1.0000\n P P4 1.0 0.15073091 0.35363084 0.50436075 1.0000\n P P5 1.0 0.3536308400000001 0.5043607500000002 0.15073091000000002 1.0000\n P P6 1.0 0.50436075 0.15073091 0.35363084 1.0000\n P P7 1.0 0.15073091000000002 0.64636916 0.7971000700000002 1.0000\n P P8 1.0 0.35363084 0.20289993000000003 0.84926909 1.0000\n P P9 1.0 0.8492690900000001 0.64636916 0.49563925 1.0000\n P P10 1.0 0.64636916 0.7971000700000004 0.15073091000000002 1.0000\n P P11 1.0 0.8492690900000001 0.35363084 0.20289993 1.0000\n P P12 1.0 0.64636916 0.49563925000000014 0.84926909 1.0000\n Tl Tl1 1.0 0.09972389688 0.41621778025999995 0.23949388337999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "808f2c90-d4b9-46b4-ac25-1c68c00091a0", "mp_id": "mp-1236250", "action_prompt": "Insert a Bi atom in the line between atoms at indices 13 and 14, and the inserted atom must be 0.62 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiCo5SbO8\n_chemical_formula_sum \"Li1 Co5 Sb1 O8\"\n_cell_length_a 6.32081318\n_cell_length_b 5.95944951\n_cell_length_c 5.958533000000001\n_cell_angle_alpha 60.00407588000001\n_cell_angle_beta 61.87965133\n_cell_angle_gamma 61.95931534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.04047399999999998 0.152092 0.153716 1.0000\n Co Co2 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.5 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.9595260000000001 0.847908 0.846284 1.0000\n Sb Sb1 1.0 0.0 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.23028199999999996 0.264091 0.264519 1.0000\n O O2 1.0 0.23143199999999997 0.740552 0.263999 1.0000\n O O3 1.0 0.2302959999999999 0.26408200000000004 0.741111 1.0000\n O O4 1.0 0.68327 0.272317 0.272213 1.0000\n O O5 1.0 0.31673 0.727683 0.727787 1.0000\n O O6 1.0 0.7685680000000001 0.25944799999999996 0.736001 1.0000\n O O7 1.0 0.769704 0.7359180000000001 0.25888900000000004 1.0000\n O O8 1.0 0.7697179999999998 0.7359090000000001 0.735481 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiCo5SbO8Bi\n_chemical_formula_sum \"Li1 Co5 Sb1 O8 Bi1\"\n_cell_length_a 6.32081318\n_cell_length_b 5.95944951\n_cell_length_c 5.958533000000001\n_cell_angle_alpha 60.00407588000001\n_cell_angle_beta 61.87965133\n_cell_angle_gamma 61.95931534\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.04047399999999998 0.152092 0.153716 1.0000\n Co Co2 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co4 1.0 0.5 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.9595260000000001 0.847908 0.846284 1.0000\n Sb Sb1 1.0 0.0 0.5 0.49999999999999994 1.0000\n O O1 1.0 0.23028199999999996 0.264091 0.264519 1.0000\n O O2 1.0 0.23143199999999997 0.740552 0.263999 1.0000\n O O3 1.0 0.2302959999999999 0.26408200000000004 0.741111 1.0000\n O O4 1.0 0.68327 0.272317 0.272213 1.0000\n O O5 1.0 0.31673 0.727683 0.727787 1.0000\n O O6 1.0 0.7685680000000001 0.25944799999999996 0.736001 1.0000\n O O7 1.0 0.769704 0.7359180000000001 0.25888900000000004 1.0000\n O O8 1.0 0.7697179999999998 0.7359090000000001 0.735481 1.0000\n Bi Bi1 1.0 0.769707038 0.7359160470000001 0.3623094640000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6476348-22e9-4f9f-8804-4a574f72dda6", "mp_id": "mp-675818", "action_prompt": "Insert a Np atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.40 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li11TiAs5\n_chemical_formula_sum \"Li11 Ti1 As5\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li11TiAs5Np\n_chemical_formula_sum \"Li11 Ti1 As5 Np1\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n Np Np1 1.0 0.11610132800000003 0.11610132800000003 0.5781863199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "94adb428-0c76-4dc3-9191-2c8c18a7886a", "mp_id": "mp-1043721", "action_prompt": "Insert a As atom in the line between atoms at indices 20 and 6, and the inserted atom must be 2.49 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Sn4Bi4O20\n_chemical_formula_sum \"Mg4 Sn4 Bi4 O20\"\n_cell_length_a 11.054845\n_cell_length_b 5.442748\n_cell_length_c 8.7199251\n_cell_angle_alpha 68.83335382\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.08945100000000002 0.544838 0.835964 1.0000\n Mg Mg2 1.0 0.9105490000000002 0.455162 0.164036 1.0000\n Mg Mg3 1.0 0.5894510000000001 0.4551619999999997 0.6640360000000003 1.0000\n Mg Mg4 1.0 0.41054900000000005 0.544838 0.335964 1.0000\n Sn Sn1 1.0 0.38743700000000003 0.15955 0.049401 1.0000\n Sn Sn2 1.0 0.6125630000000001 0.8404499999999996 0.9505990000000003 1.0000\n Sn Sn3 1.0 0.8874370000000001 0.8404499999999999 0.450599 1.0000\n Sn Sn4 1.0 0.11256300000000001 0.15955 0.549401 1.0000\n Bi Bi1 1.0 0.892138 0.04451799999999998 0.850404 1.0000\n Bi Bi2 1.0 0.10786200000000001 0.955482 0.149596 1.0000\n Bi Bi3 1.0 0.607862 0.04451799999999998 0.350404 1.0000\n Bi Bi4 1.0 0.3921380000000001 0.9554820000000002 0.649596 1.0000\n O O1 1.0 0.959826 0.864378 0.65908 1.0000\n O O2 1.0 0.031383 0.3431359999999999 0.6826500000000002 1.0000\n O O3 1.0 0.799177 0.180176 0.315399 1.0000\n O O4 1.0 0.4656 0.756405 0.48933 1.0000\n O O5 1.0 0.718426 0.6995449999999996 0.5177810000000004 1.0000\n O O6 1.0 0.7815740000000001 0.699545 0.017781 1.0000\n O O7 1.0 0.468617 0.34313599999999994 0.1826500000000001 1.0000\n O O8 1.0 0.531383 0.656864 0.81735 1.0000\n O O9 1.0 0.5344 0.24359499999999995 0.51067 1.0000\n O O10 1.0 0.459826 0.13562199999999974 0.8409200000000003 1.0000\n O O11 1.0 0.281574 0.3004550000000001 0.482219 1.0000\n O O12 1.0 0.040174 0.13562199999999996 0.34092 1.0000\n O O13 1.0 0.540174 0.864378 0.15908 1.0000\n O O14 1.0 0.21842600000000004 0.3004549999999999 0.982219 1.0000\n O O15 1.0 0.9656 0.24359499999999995 0.01067 1.0000\n O O16 1.0 0.0344 0.756405 0.9893300000000002 1.0000\n O O17 1.0 0.200823 0.8198239999999999 0.684601 1.0000\n O O18 1.0 0.968617 0.656864 0.31735 1.0000\n O O19 1.0 0.2991770000000001 0.8198239999999999 0.184601 1.0000\n O O20 1.0 0.700823 0.1801759999999998 0.8153990000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Sn4Bi4O20As\n_chemical_formula_sum \"Mg4 Sn4 Bi4 O20 As1\"\n_cell_length_a 11.054845\n_cell_length_b 5.442748\n_cell_length_c 8.7199251\n_cell_angle_alpha 68.83335382\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.08945100000000002 0.544838 0.835964 1.0000\n Mg Mg2 1.0 0.9105490000000002 0.455162 0.164036 1.0000\n Mg Mg3 1.0 0.5894510000000001 0.4551619999999997 0.6640360000000003 1.0000\n Mg Mg4 1.0 0.41054900000000005 0.544838 0.335964 1.0000\n Sn Sn1 1.0 0.38743700000000003 0.15955 0.049401 1.0000\n Sn Sn2 1.0 0.6125630000000001 0.8404499999999996 0.9505990000000003 1.0000\n Sn Sn3 1.0 0.8874370000000001 0.8404499999999999 0.450599 1.0000\n Sn Sn4 1.0 0.11256300000000001 0.15955 0.549401 1.0000\n Bi Bi1 1.0 0.892138 0.04451799999999998 0.850404 1.0000\n Bi Bi2 1.0 0.10786200000000001 0.955482 0.149596 1.0000\n Bi Bi3 1.0 0.607862 0.04451799999999998 0.350404 1.0000\n Bi Bi4 1.0 0.3921380000000001 0.9554820000000002 0.649596 1.0000\n O O1 1.0 0.959826 0.864378 0.65908 1.0000\n O O2 1.0 0.031383 0.3431359999999999 0.6826500000000002 1.0000\n O O3 1.0 0.799177 0.180176 0.315399 1.0000\n O O4 1.0 0.4656 0.756405 0.48933 1.0000\n O O5 1.0 0.718426 0.6995449999999996 0.5177810000000004 1.0000\n O O6 1.0 0.7815740000000001 0.699545 0.017781 1.0000\n O O7 1.0 0.468617 0.34313599999999994 0.1826500000000001 1.0000\n O O8 1.0 0.531383 0.656864 0.81735 1.0000\n O O9 1.0 0.5344 0.24359499999999995 0.51067 1.0000\n O O10 1.0 0.459826 0.13562199999999974 0.8409200000000003 1.0000\n O O11 1.0 0.281574 0.3004550000000001 0.482219 1.0000\n O O12 1.0 0.040174 0.13562199999999996 0.34092 1.0000\n O O13 1.0 0.540174 0.864378 0.15908 1.0000\n O O14 1.0 0.21842600000000004 0.3004549999999999 0.982219 1.0000\n O O15 1.0 0.9656 0.24359499999999995 0.01067 1.0000\n O O16 1.0 0.0344 0.756405 0.9893300000000002 1.0000\n O O17 1.0 0.200823 0.8198239999999999 0.684601 1.0000\n O O18 1.0 0.968617 0.656864 0.31735 1.0000\n O O19 1.0 0.2991770000000001 0.8198239999999999 0.184601 1.0000\n O O20 1.0 0.700823 0.1801759999999998 0.8153990000000003 1.0000\n As As1 1.0 0.7105654630000001 0.541425645 0.48069457099999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea66ebd9-5f55-40b7-94f6-e49264733918", "mp_id": "mp-1180529", "action_prompt": "Insert a Pb atom in the line between atoms at indices 1 and 28, and the inserted atom must be 2.21 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P4O20\n_chemical_formula_sum \"Li4 Mn4 P4 O20\"\n_cell_length_a 5.17989019\n_cell_length_b 6.93803572\n_cell_length_c 10.275966780000001\n_cell_angle_alpha 76.82840957\n_cell_angle_beta 98.12029334000002\n_cell_angle_gamma 72.52584848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.44816999999999996 0.5818610000000001 0.17708599999999994 1.0000\n Li Li2 1.0 0.9482589999999993 0.08180999999999997 0.677065 1.0000\n Li Li3 1.0 0.05189799999999999 0.918154 0.322931 1.0000\n Li Li4 1.0 0.55182 0.418163 0.8229369999999999 1.0000\n Mn Mn1 1.0 0.49999 0.500086 0.500011 1.0000\n Mn Mn2 1.0 0.999961 0.499995 1.4e-05 1.0000\n Mn Mn3 1.0 0.999934 1.7000000000016805e-05 0.9999789999999998 1.0000\n Mn Mn4 1.0 0.500017 0.9998950000000001 0.49998399999999993 1.0000\n P P1 1.0 0.00046199999999998337 0.43402 0.3231899999999999 1.0000\n P P2 1.0 0.50043 0.9340090000000001 0.823155 1.0000\n P P3 1.0 0.499522 0.06596800000000003 0.176809 1.0000\n P P4 1.0 0.9995490000000001 0.5659820000000001 0.6768479999999999 1.0000\n O O1 1.0 0.281193 0.952605 0.165536 1.0000\n O O2 1.0 0.7811859999999999 0.45264900000000013 0.665576 1.0000\n O O3 1.0 0.2187079999999999 0.5474490000000002 0.33449499999999993 1.0000\n O O4 1.0 0.7187109999999999 0.04740699999999997 0.834456 1.0000\n O O5 1.0 0.36348 0.307518 0.110599 1.0000\n O O6 1.0 0.8635870000000001 0.8075519999999999 0.610613 1.0000\n O O7 1.0 0.136588 0.19251200000000007 0.38937699999999986 1.0000\n O O8 1.0 0.6364829999999999 0.6924740000000001 0.889362 1.0000\n O O9 1.0 0.641231 0.015992999999999993 0.330426 1.0000\n O O10 1.0 0.1412 0.515972 0.8304879999999999 1.0000\n O O11 1.0 0.8588139999999999 0.48403600000000013 0.16957 1.0000\n O O12 1.0 0.3588549999999999 0.984053 0.66952 1.0000\n O O13 1.0 0.745521 0.962864 0.117125 1.0000\n O O14 1.0 0.24559199999999992 0.46286600000000006 0.617185 1.0000\n O O15 1.0 0.7544040000000001 0.5370620000000002 0.3828479999999999 1.0000\n O O16 1.0 0.2543299999999999 0.03706600000000005 0.8827889999999999 1.0000\n O O17 1.0 0.130251 0.712303 0.026296999999999997 1.0000\n O O18 1.0 0.630358 0.2123150000000001 0.5263109999999999 1.0000\n O O19 1.0 0.369787 0.787688 0.473717 1.0000\n O O20 1.0 0.86971 0.28765500000000005 0.973703 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P4O20Pb\n_chemical_formula_sum \"Li4 Mn4 P4 O20 Pb1\"\n_cell_length_a 5.17989019\n_cell_length_b 6.93803572\n_cell_length_c 10.275966780000001\n_cell_angle_alpha 76.82840957\n_cell_angle_beta 98.12029334000002\n_cell_angle_gamma 72.52584848\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.44816999999999996 0.5818610000000001 0.17708599999999994 1.0000\n Li Li2 1.0 0.9482589999999993 0.08180999999999997 0.677065 1.0000\n Li Li3 1.0 0.05189799999999999 0.918154 0.322931 1.0000\n Li Li4 1.0 0.55182 0.418163 0.8229369999999999 1.0000\n Mn Mn1 1.0 0.49999 0.500086 0.500011 1.0000\n Mn Mn2 1.0 0.999961 0.499995 1.4e-05 1.0000\n Mn Mn3 1.0 0.999934 1.7000000000016805e-05 0.9999789999999998 1.0000\n Mn Mn4 1.0 0.500017 0.9998950000000001 0.49998399999999993 1.0000\n P P1 1.0 0.00046199999999998337 0.43402 0.3231899999999999 1.0000\n P P2 1.0 0.50043 0.9340090000000001 0.823155 1.0000\n P P3 1.0 0.499522 0.06596800000000003 0.176809 1.0000\n P P4 1.0 0.9995490000000001 0.5659820000000001 0.6768479999999999 1.0000\n O O1 1.0 0.281193 0.952605 0.165536 1.0000\n O O2 1.0 0.7811859999999999 0.45264900000000013 0.665576 1.0000\n O O3 1.0 0.2187079999999999 0.5474490000000002 0.33449499999999993 1.0000\n O O4 1.0 0.7187109999999999 0.04740699999999997 0.834456 1.0000\n O O5 1.0 0.36348 0.307518 0.110599 1.0000\n O O6 1.0 0.8635870000000001 0.8075519999999999 0.610613 1.0000\n O O7 1.0 0.136588 0.19251200000000007 0.38937699999999986 1.0000\n O O8 1.0 0.6364829999999999 0.6924740000000001 0.889362 1.0000\n O O9 1.0 0.641231 0.015992999999999993 0.330426 1.0000\n O O10 1.0 0.1412 0.515972 0.8304879999999999 1.0000\n O O11 1.0 0.8588139999999999 0.48403600000000013 0.16957 1.0000\n O O12 1.0 0.3588549999999999 0.984053 0.66952 1.0000\n O O13 1.0 0.745521 0.962864 0.117125 1.0000\n O O14 1.0 0.24559199999999992 0.46286600000000006 0.617185 1.0000\n O O15 1.0 0.7544040000000001 0.5370620000000002 0.3828479999999999 1.0000\n O O16 1.0 0.2543299999999999 0.03706600000000005 0.8827889999999999 1.0000\n O O17 1.0 0.130251 0.712303 0.026296999999999997 1.0000\n O O18 1.0 0.630358 0.2123150000000001 0.5263109999999999 1.0000\n O O19 1.0 0.369787 0.787688 0.473717 1.0000\n O O20 1.0 0.86971 0.28765500000000005 0.973703 1.0000\n Pb Pb1 1.0 0.6914044879999997 0.279784802 0.472723848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "356fbb4c-9bbd-46d5-8b98-0d747c7236aa", "mp_id": "mp-1226424", "action_prompt": "Insert a Rn atom in the line between atoms at indices 25 and 24, and the inserted atom must be 0.78 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs6Er10P12S48\n_chemical_formula_sum \"Cs6 Er10 P12 S48\"\n_cell_length_a 10.39362307\n_cell_length_b 10.39362307\n_cell_length_c 20.86577793\n_cell_angle_alpha 79.67882168\n_cell_angle_beta 79.67882168\n_cell_angle_gamma 77.98851011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.200093 0.436584 0.790893 1.0000\n Cs Cs2 1.0 0.5631700000000002 0.8001799999999999 0.709441 1.0000\n Cs Cs3 1.0 0.8001800000000002 0.5631699999999997 0.209441 1.0000\n Cs Cs4 1.0 0.436584 0.20009299999999997 0.290893 1.0000\n Cs Cs5 1.0 0.9877740000000002 0.4988079999999999 0.528967 1.0000\n Cs Cs6 1.0 0.49880800000000003 0.9877739999999999 0.028967 1.0000\n Er Er1 1.0 0.944783 0.054202000000000014 0.750417 1.0000\n Er Er2 1.0 0.05420200000000001 0.944783 0.250417 1.0000\n Er Er3 1.0 0.710629 0.4897949999999999 0.9273559999999998 1.0000\n Er Er4 1.0 0.510572 0.28952500000000003 0.572228 1.0000\n Er Er5 1.0 0.289525 0.510572 0.072228 1.0000\n Er Er6 1.0 0.4897950000000001 0.710629 0.427356 1.0000\n Er Er7 1.0 0.06939899999999999 0.827139 0.932739 1.0000\n Er Er8 1.0 0.17269299999999993 0.930966 0.5668639999999999 1.0000\n Er Er9 1.0 0.930966 0.172693 0.066864 1.0000\n Er Er10 1.0 0.8271389999999998 0.06939899999999999 0.432739 1.0000\n P P1 1.0 0.34988499999999995 0.6108339999999999 0.594364 1.0000\n P P2 1.0 0.38894 0.650628 0.905478 1.0000\n P P3 1.0 0.6506279999999999 0.38894 0.40547800000000006 1.0000\n P P4 1.0 0.610834 0.349885 0.094364 1.0000\n P P5 1.0 0.8516889999999999 0.7550650000000001 0.838602 1.0000\n P P6 1.0 0.24570300000000006 0.147948 0.661241 1.0000\n P P7 1.0 0.147948 0.24570299999999998 0.161241 1.0000\n P P8 1.0 0.7550650000000001 0.8516889999999999 0.338602 1.0000\n P P9 1.0 0.9129660000000002 0.17282700000000004 0.898544 1.0000\n P P10 1.0 0.827349 0.08685 0.601323 1.0000\n P P11 1.0 0.08685000000000002 0.8273489999999999 0.101323 1.0000\n P P12 1.0 0.17282699999999998 0.9129660000000002 0.398544 1.0000\n S S1 1.0 0.043106000000000075 0.7880959999999999 0.806687 1.0000\n S S2 1.0 0.211666 0.957187 0.693361 1.0000\n S S3 1.0 0.957187 0.21166599999999997 0.193361 1.0000\n S S4 1.0 0.788096 0.04310599999999999 0.306687 1.0000\n S S5 1.0 0.222786 0.564999 0.942134 1.0000\n S S6 1.0 0.434855 0.777237 0.558017 1.0000\n S S7 1.0 0.7772370000000002 0.43485499999999994 0.058017 1.0000\n S S8 1.0 0.564999 0.222786 0.44213399999999997 1.0000\n S S9 1.0 0.47238599999999986 0.483937 0.652284 1.0000\n S S10 1.0 0.5161239999999999 0.52766 0.847847 1.0000\n S S11 1.0 0.52766 0.516124 0.347847 1.0000\n S S12 1.0 0.48393699999999995 0.4723859999999999 0.152284 1.0000\n S S13 1.0 0.333866 0.52334 0.514767 1.0000\n S S14 1.0 0.47659499999999994 0.665887 0.985311 1.0000\n S S15 1.0 0.665887 0.4765950000000001 0.48531099999999994 1.0000\n S S16 1.0 0.52334 0.333866 0.014766999999999999 1.0000\n S S17 1.0 0.8245520000000002 0.5951880000000002 0.8025099999999998 1.0000\n S S18 1.0 0.404657 0.175581 0.697519 1.0000\n S S19 1.0 0.17558099999999996 0.404657 0.197519 1.0000\n S S20 1.0 0.595188 0.824552 0.30251 1.0000\n S S21 1.0 0.836776 0.700676 0.939915 1.0000\n S S22 1.0 0.29898699999999995 0.16349900000000003 0.560018 1.0000\n S S23 1.0 0.163499 0.298987 0.060018 1.0000\n S S24 1.0 0.7006760000000002 0.836776 0.439915 1.0000\n S S25 1.0 0.779703 0.256466 0.836834 1.0000\n S S26 1.0 0.7436020000000001 0.22054600000000002 0.6630789999999999 1.0000\n S S27 1.0 0.220546 0.743602 0.163079 1.0000\n S S28 1.0 0.2564660000000001 0.7797029999999999 0.336834 1.0000\n S S29 1.0 0.16438700000000006 0.677175 0.639629 1.0000\n S S30 1.0 0.3225340000000001 0.835405 0.8603889999999998 1.0000\n S S31 1.0 0.835405 0.322534 0.360389 1.0000\n S S32 1.0 0.677175 0.164387 0.139629 1.0000\n S S33 1.0 0.06713200000000004 0.2693559999999999 0.684856 1.0000\n S S34 1.0 0.7308270000000001 0.9328959999999998 0.815266 1.0000\n S S35 1.0 0.932896 0.7308269999999999 0.315266 1.0000\n S S36 1.0 0.269356 0.06713200000000001 0.18485599999999996 1.0000\n S S37 1.0 0.965926 0.318753 0.937064 1.0000\n S S38 1.0 0.681204 0.034006000000000015 0.563016 1.0000\n S S39 1.0 0.034006 0.681204 0.063016 1.0000\n S S40 1.0 0.318753 0.9659259999999998 0.437064 1.0000\n S S41 1.0 0.9272890000000003 0.916548 0.649811 1.0000\n S S42 1.0 0.08333500000000002 0.07268300000000003 0.8502119999999999 1.0000\n S S43 1.0 0.07268300000000001 0.08333500000000003 0.35021199999999997 1.0000\n S S44 1.0 0.9165480000000001 0.927289 0.149811 1.0000\n S S45 1.0 0.961031 0.156781 0.523568 1.0000\n S S46 1.0 0.843522 0.038954000000000016 0.976469 1.0000\n S S47 1.0 0.03895399999999999 0.8435219999999999 0.4764689999999999 1.0000\n S S48 1.0 0.156781 0.961031 0.023568 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs6Er10P12S48Rn\n_chemical_formula_sum \"Cs6 Er10 P12 S48 Rn1\"\n_cell_length_a 10.39362307\n_cell_length_b 10.39362307\n_cell_length_c 20.86577793\n_cell_angle_alpha 79.67882168\n_cell_angle_beta 79.67882168\n_cell_angle_gamma 77.98851011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.200093 0.436584 0.790893 1.0000\n Cs Cs2 1.0 0.5631700000000002 0.8001799999999999 0.709441 1.0000\n Cs Cs3 1.0 0.8001800000000002 0.5631699999999997 0.209441 1.0000\n Cs Cs4 1.0 0.436584 0.20009299999999997 0.290893 1.0000\n Cs Cs5 1.0 0.9877740000000002 0.4988079999999999 0.528967 1.0000\n Cs Cs6 1.0 0.49880800000000003 0.9877739999999999 0.028967 1.0000\n Er Er1 1.0 0.944783 0.054202000000000014 0.750417 1.0000\n Er Er2 1.0 0.05420200000000001 0.944783 0.250417 1.0000\n Er Er3 1.0 0.710629 0.4897949999999999 0.9273559999999998 1.0000\n Er Er4 1.0 0.510572 0.28952500000000003 0.572228 1.0000\n Er Er5 1.0 0.289525 0.510572 0.072228 1.0000\n Er Er6 1.0 0.4897950000000001 0.710629 0.427356 1.0000\n Er Er7 1.0 0.06939899999999999 0.827139 0.932739 1.0000\n Er Er8 1.0 0.17269299999999993 0.930966 0.5668639999999999 1.0000\n Er Er9 1.0 0.930966 0.172693 0.066864 1.0000\n Er Er10 1.0 0.8271389999999998 0.06939899999999999 0.432739 1.0000\n P P1 1.0 0.34988499999999995 0.6108339999999999 0.594364 1.0000\n P P2 1.0 0.38894 0.650628 0.905478 1.0000\n P P3 1.0 0.6506279999999999 0.38894 0.40547800000000006 1.0000\n P P4 1.0 0.610834 0.349885 0.094364 1.0000\n P P5 1.0 0.8516889999999999 0.7550650000000001 0.838602 1.0000\n P P6 1.0 0.24570300000000006 0.147948 0.661241 1.0000\n P P7 1.0 0.147948 0.24570299999999998 0.161241 1.0000\n P P8 1.0 0.7550650000000001 0.8516889999999999 0.338602 1.0000\n P P9 1.0 0.9129660000000002 0.17282700000000004 0.898544 1.0000\n P P10 1.0 0.827349 0.08685 0.601323 1.0000\n P P11 1.0 0.08685000000000002 0.8273489999999999 0.101323 1.0000\n P P12 1.0 0.17282699999999998 0.9129660000000002 0.398544 1.0000\n S S1 1.0 0.043106000000000075 0.7880959999999999 0.806687 1.0000\n S S2 1.0 0.211666 0.957187 0.693361 1.0000\n S S3 1.0 0.957187 0.21166599999999997 0.193361 1.0000\n S S4 1.0 0.788096 0.04310599999999999 0.306687 1.0000\n S S5 1.0 0.222786 0.564999 0.942134 1.0000\n S S6 1.0 0.434855 0.777237 0.558017 1.0000\n S S7 1.0 0.7772370000000002 0.43485499999999994 0.058017 1.0000\n S S8 1.0 0.564999 0.222786 0.44213399999999997 1.0000\n S S9 1.0 0.47238599999999986 0.483937 0.652284 1.0000\n S S10 1.0 0.5161239999999999 0.52766 0.847847 1.0000\n S S11 1.0 0.52766 0.516124 0.347847 1.0000\n S S12 1.0 0.48393699999999995 0.4723859999999999 0.152284 1.0000\n S S13 1.0 0.333866 0.52334 0.514767 1.0000\n S S14 1.0 0.47659499999999994 0.665887 0.985311 1.0000\n S S15 1.0 0.665887 0.4765950000000001 0.48531099999999994 1.0000\n S S16 1.0 0.52334 0.333866 0.014766999999999999 1.0000\n S S17 1.0 0.8245520000000002 0.5951880000000002 0.8025099999999998 1.0000\n S S18 1.0 0.404657 0.175581 0.697519 1.0000\n S S19 1.0 0.17558099999999996 0.404657 0.197519 1.0000\n S S20 1.0 0.595188 0.824552 0.30251 1.0000\n S S21 1.0 0.836776 0.700676 0.939915 1.0000\n S S22 1.0 0.29898699999999995 0.16349900000000003 0.560018 1.0000\n S S23 1.0 0.163499 0.298987 0.060018 1.0000\n S S24 1.0 0.7006760000000002 0.836776 0.439915 1.0000\n S S25 1.0 0.779703 0.256466 0.836834 1.0000\n S S26 1.0 0.7436020000000001 0.22054600000000002 0.6630789999999999 1.0000\n S S27 1.0 0.220546 0.743602 0.163079 1.0000\n S S28 1.0 0.2564660000000001 0.7797029999999999 0.336834 1.0000\n S S29 1.0 0.16438700000000006 0.677175 0.639629 1.0000\n S S30 1.0 0.3225340000000001 0.835405 0.8603889999999998 1.0000\n S S31 1.0 0.835405 0.322534 0.360389 1.0000\n S S32 1.0 0.677175 0.164387 0.139629 1.0000\n S S33 1.0 0.06713200000000004 0.2693559999999999 0.684856 1.0000\n S S34 1.0 0.7308270000000001 0.9328959999999998 0.815266 1.0000\n S S35 1.0 0.932896 0.7308269999999999 0.315266 1.0000\n S S36 1.0 0.269356 0.06713200000000001 0.18485599999999996 1.0000\n S S37 1.0 0.965926 0.318753 0.937064 1.0000\n S S38 1.0 0.681204 0.034006000000000015 0.563016 1.0000\n S S39 1.0 0.034006 0.681204 0.063016 1.0000\n S S40 1.0 0.318753 0.9659259999999998 0.437064 1.0000\n S S41 1.0 0.9272890000000003 0.916548 0.649811 1.0000\n S S42 1.0 0.08333500000000002 0.07268300000000003 0.8502119999999999 1.0000\n S S43 1.0 0.07268300000000001 0.08333500000000003 0.35021199999999997 1.0000\n S S44 1.0 0.9165480000000001 0.927289 0.149811 1.0000\n S S45 1.0 0.961031 0.156781 0.523568 1.0000\n S S46 1.0 0.843522 0.038954000000000016 0.976469 1.0000\n S S47 1.0 0.03895399999999999 0.8435219999999999 0.4764689999999999 1.0000\n S S48 1.0 0.156781 0.961031 0.023568 1.0000\n Rn Rn1 1.0 0.837366189 0.09690930900000003 0.636097857 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87b771ef-0dcc-4095-b43e-a80ab6d550f7", "mp_id": "mp-766117", "action_prompt": "Insert a Sn atom in the line between atoms at indices 32 and 25, and the inserted atom must be 2.35 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn16N16O8\n_chemical_formula_sum \"Sn16 N16 O8\"\n_cell_length_a 8.851814\n_cell_length_b 8.8536901\n_cell_length_c 8.85845561\n_cell_angle_alpha 109.55405563999999\n_cell_angle_beta 109.51343367000001\n_cell_angle_gamma 109.21073575\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.021685000000000003 0.283557 0.243457 1.0000\n Sn Sn2 1.0 0.010287000000000003 0.498216 0.004418000000000001 1.0000\n Sn Sn3 1.0 0.216841 0.752011 0.453762 1.0000\n Sn Sn4 1.0 0.275239 0.236607 0.021374 1.0000\n Sn Sn5 1.0 0.762175 0.031973000000000015 0.786528 1.0000\n Sn Sn6 1.0 0.7466320000000001 0.519938 0.2770070000000001 1.0000\n Sn Sn7 1.0 0.510179 0.502174 0.506949 1.0000\n Sn Sn8 1.0 0.0037870000000000026 0.009175000000000008 0.502651 1.0000\n Sn Sn9 1.0 0.501751 0.002699 0.008855 1.0000\n Sn Sn10 1.0 0.533194 0.7918679999999997 0.253282 1.0000\n Sn Sn11 1.0 0.45841600000000005 0.2173490000000001 0.7481810000000002 1.0000\n Sn Sn12 1.0 0.2499620000000001 0.4628880000000001 0.7260910000000002 1.0000\n Sn Sn13 1.0 0.260045 0.968886 0.222217 1.0000\n Sn Sn14 1.0 0.705121 0.746945 0.9568290000000003 1.0000\n Sn Sn15 1.0 0.790438 0.252641 0.526165 1.0000\n Sn Sn16 1.0 0.962848 0.7132019999999997 0.749019 1.0000\n N N1 1.0 0.5360189999999999 0.267662 0.032664 1.0000\n N N2 1.0 0.960412 0.501797 0.233427 1.0000\n N N3 1.0 0.22964199999999999 0.0034720000000000627 0.4576860000000001 1.0000\n N N4 1.0 0.764442 0.037152 0.037903 1.0000\n N N5 1.0 0.005969000000000011 0.24020699999999998 0.45598400000000006 1.0000\n N N6 1.0 0.5022850000000002 0.45762000000000014 0.7279940000000003 1.0000\n N N7 1.0 0.2732879999999998 0.7267659999999997 0.229579 1.0000\n N N8 1.0 0.21717499999999992 0.9555659999999998 0.960105 1.0000\n N N9 1.0 0.769027 0.997227 0.536981 1.0000\n N N10 1.0 0.7374149999999999 0.7705939999999997 0.72914 1.0000\n N N11 1.0 0.22219300000000014 0.23024200000000017 0.7704610000000003 1.0000\n N N12 1.0 0.540964 0.051979000000000004 0.27798400000000006 1.0000\n N N13 1.0 0.043128 0.265092 0.0017130000000000001 1.0000\n N N14 1.0 0.7327200000000001 0.461128 0.4885440000000001 1.0000\n N N15 1.0 0.45670599999999995 0.726388 0.965772 1.0000\n N N16 1.0 0.03404999999999999 0.501965 0.774275 1.0000\n O O1 1.0 0.284557 0.556452 0.503555 1.0000\n O O2 1.0 0.9501569999999999 0.7286049999999997 0.014119 1.0000\n O O3 1.0 0.455079 0.948695 0.7184310000000002 1.0000\n O O4 1.0 0.771212 0.7559089999999997 0.228503 1.0000\n O O5 1.0 0.277189 0.23958599999999997 0.281027 1.0000\n O O6 1.0 0.011055000000000008 0.7794379999999999 0.54822 1.0000\n O O7 1.0 0.4952639999999999 0.5419009999999996 0.266742 1.0000\n O O8 1.0 0.72145 0.264427 0.772405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn16N16O8Sn\n_chemical_formula_sum \"Sn17 N16 O8\"\n_cell_length_a 8.851814\n_cell_length_b 8.8536901\n_cell_length_c 8.85845561\n_cell_angle_alpha 109.55405563999999\n_cell_angle_beta 109.51343367000001\n_cell_angle_gamma 109.21073575\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.021685000000000003 0.283557 0.243457 1.0000\n Sn Sn2 1.0 0.010287000000000003 0.498216 0.004418000000000001 1.0000\n Sn Sn3 1.0 0.216841 0.752011 0.453762 1.0000\n Sn Sn4 1.0 0.275239 0.236607 0.021374 1.0000\n Sn Sn5 1.0 0.762175 0.031973000000000015 0.786528 1.0000\n Sn Sn6 1.0 0.7466320000000001 0.519938 0.2770070000000001 1.0000\n Sn Sn7 1.0 0.510179 0.502174 0.506949 1.0000\n Sn Sn8 1.0 0.0037870000000000026 0.009175000000000008 0.502651 1.0000\n Sn Sn9 1.0 0.501751 0.002699 0.008855 1.0000\n Sn Sn10 1.0 0.533194 0.7918679999999997 0.253282 1.0000\n Sn Sn11 1.0 0.45841600000000005 0.2173490000000001 0.7481810000000002 1.0000\n Sn Sn12 1.0 0.2499620000000001 0.4628880000000001 0.7260910000000002 1.0000\n Sn Sn13 1.0 0.260045 0.968886 0.222217 1.0000\n Sn Sn14 1.0 0.705121 0.746945 0.9568290000000003 1.0000\n Sn Sn15 1.0 0.790438 0.252641 0.526165 1.0000\n Sn Sn16 1.0 0.962848 0.7132019999999997 0.749019 1.0000\n N N1 1.0 0.5360189999999999 0.267662 0.032664 1.0000\n N N2 1.0 0.960412 0.501797 0.233427 1.0000\n N N3 1.0 0.22964199999999999 0.0034720000000000627 0.4576860000000001 1.0000\n N N4 1.0 0.764442 0.037152 0.037903 1.0000\n N N5 1.0 0.005969000000000011 0.24020699999999998 0.45598400000000006 1.0000\n N N6 1.0 0.5022850000000002 0.45762000000000014 0.7279940000000003 1.0000\n N N7 1.0 0.2732879999999998 0.7267659999999997 0.229579 1.0000\n N N8 1.0 0.21717499999999992 0.9555659999999998 0.960105 1.0000\n N N9 1.0 0.769027 0.997227 0.536981 1.0000\n N N10 1.0 0.7374149999999999 0.7705939999999997 0.72914 1.0000\n N N11 1.0 0.22219300000000014 0.23024200000000017 0.7704610000000003 1.0000\n N N12 1.0 0.540964 0.051979000000000004 0.27798400000000006 1.0000\n N N13 1.0 0.043128 0.265092 0.0017130000000000001 1.0000\n N N14 1.0 0.7327200000000001 0.461128 0.4885440000000001 1.0000\n N N15 1.0 0.45670599999999995 0.726388 0.965772 1.0000\n N N16 1.0 0.03404999999999999 0.501965 0.774275 1.0000\n O O1 1.0 0.284557 0.556452 0.503555 1.0000\n O O2 1.0 0.9501569999999999 0.7286049999999997 0.014119 1.0000\n O O3 1.0 0.455079 0.948695 0.7184310000000002 1.0000\n O O4 1.0 0.771212 0.7559089999999997 0.228503 1.0000\n O O5 1.0 0.277189 0.23958599999999997 0.281027 1.0000\n O O6 1.0 0.011055000000000008 0.7794379999999999 0.54822 1.0000\n O O7 1.0 0.4952639999999999 0.5419009999999996 0.266742 1.0000\n O O8 1.0 0.72145 0.264427 0.772405 1.0000\n Sn Sn17 1.0 0.6092561859999999 0.7099918139999998 0.6652994449999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5bfb672b-0f5b-4a55-a736-5f5c47a5d750", "mp_id": "mp-1189274", "action_prompt": "Insert a Y atom in the line between atoms at indices 4 and 10, and the inserted atom must be 1.36 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12Ru4\n_chemical_formula_sum \"Er12 Ru4\"\n_cell_length_a 6.236655\n_cell_length_b 7.272444\n_cell_length_c 9.101117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.331272 0.677056 0.064005 1.0000\n Er Er2 1.0 0.168728 0.177056 0.435995 1.0000\n Er Er3 1.0 0.668728 0.32294399999999984 0.564005 1.0000\n Er Er4 1.0 0.831272 0.8229439999999997 0.9359950000000001 1.0000\n Er Er5 1.0 0.668728 0.32294399999999984 0.9359950000000001 1.0000\n Er Er6 1.0 0.831272 0.8229439999999997 0.564005 1.0000\n Er Er7 1.0 0.331272 0.677056 0.435995 1.0000\n Er Er8 1.0 0.168728 0.177056 0.064005 1.0000\n Er Er9 1.0 0.86643 0.538253 0.25 1.0000\n Er Er10 1.0 0.63357 0.03825299999999999 0.25 1.0000\n Er Er11 1.0 0.13357 0.46174699999999985 0.75 1.0000\n Er Er12 1.0 0.36642999999999987 0.961747 0.75 1.0000\n Ru Ru1 1.0 0.042143 0.883856 0.25 1.0000\n Ru Ru2 1.0 0.45785699999999996 0.3838559999999998 0.25 1.0000\n Ru Ru3 1.0 0.9578569999999997 0.116144 0.75 1.0000\n Ru Ru4 1.0 0.5421429999999999 0.6161439999999999 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12Ru4Y\n_chemical_formula_sum \"Er12 Ru4 Y1\"\n_cell_length_a 6.236655\n_cell_length_b 7.272444\n_cell_length_c 9.101117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.331272 0.677056 0.064005 1.0000\n Er Er2 1.0 0.168728 0.177056 0.435995 1.0000\n Er Er3 1.0 0.668728 0.32294399999999984 0.564005 1.0000\n Er Er4 1.0 0.831272 0.8229439999999997 0.9359950000000001 1.0000\n Er Er5 1.0 0.668728 0.32294399999999984 0.9359950000000001 1.0000\n Er Er6 1.0 0.831272 0.8229439999999997 0.564005 1.0000\n Er Er7 1.0 0.331272 0.677056 0.435995 1.0000\n Er Er8 1.0 0.168728 0.177056 0.064005 1.0000\n Er Er9 1.0 0.86643 0.538253 0.25 1.0000\n Er Er10 1.0 0.63357 0.03825299999999999 0.25 1.0000\n Er Er11 1.0 0.13357 0.46174699999999985 0.75 1.0000\n Er Er12 1.0 0.36642999999999987 0.961747 0.75 1.0000\n Ru Ru1 1.0 0.042143 0.883856 0.25 1.0000\n Ru Ru2 1.0 0.45785699999999996 0.3838559999999998 0.25 1.0000\n Ru Ru3 1.0 0.9578569999999997 0.116144 0.75 1.0000\n Ru Ru4 1.0 0.5421429999999999 0.6161439999999999 0.75 1.0000\n Y Y1 1.0 0.480887542 0.3716638529999999 0.8707107550000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62f2e76c-bae8-44ce-80bd-c36931029e5f", "mp_id": "mp-29957", "action_prompt": "Insert a Zr atom in the line between atoms at indices 3 and 30, and the inserted atom must be 1.62 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr15Te18\n_chemical_formula_sum \"Zr15 Te18\"\n_cell_length_a 11.82219029\n_cell_length_b 11.822189119999999\n_cell_length_c 7.14790746\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.36365998 0.4999999999999998 1.0000\n Zr Zr2 1.0 0.3636599799999999 0.0 0.4999999999999998 1.0000\n Zr Zr3 1.0 0.63634002 0.63634002 0.4999999999999998 1.0000\n Zr Zr4 1.0 0.0 0.63634002 0.4999999999999998 1.0000\n Zr Zr5 1.0 0.63634002 0.0 0.4999999999999998 1.0000\n Zr Zr6 1.0 0.3636599799999999 0.36365998 0.4999999999999998 1.0000\n Zr Zr7 1.0 0.29743215 0.29743215 0.0 1.0000\n Zr Zr8 1.0 0.0 0.70256785 0.0 1.0000\n Zr Zr9 1.0 0.70256785 0.0 0.0 1.0000\n Zr Zr10 1.0 0.70256785 0.70256785 0.0 1.0000\n Zr Zr11 1.0 0.0 0.29743215 0.0 1.0000\n Zr Zr12 1.0 0.29743215 0.0 0.0 1.0000\n Zr Zr13 1.0 0.333333 0.666667 0.51026728 1.0000\n Zr Zr14 1.0 0.666667 0.33333299999999993 0.48973272 1.0000\n Zr Zr15 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.22395280000000004 0.7760472 0.24628966 1.0000\n Te Te2 1.0 0.5520944 0.7760472 0.24628966 1.0000\n Te Te3 1.0 0.2239528 0.4479056 0.24628966 1.0000\n Te Te4 1.0 0.7760472 0.5520944 0.75371034 1.0000\n Te Te5 1.0 0.7760472 0.2239528 0.75371034 1.0000\n Te Te6 1.0 0.4479056 0.2239528 0.75371034 1.0000\n Te Te7 1.0 0.11736378999999997 0.55868089 0.78989254 1.0000\n Te Te8 1.0 0.4413191099999999 0.55868089 0.78989254 1.0000\n Te Te9 1.0 0.4413191099999999 0.88263621 0.78989254 1.0000\n Te Te10 1.0 0.5586808899999999 0.44131910999999996 0.21010746 1.0000\n Te Te11 1.0 0.8826362099999999 0.44131910999999996 0.21010746 1.0000\n Te Te12 1.0 0.55868089 0.11736378999999998 0.21010746 1.0000\n Te Te13 1.0 0.10704380999999998 0.21408862 0.7115759299999999 1.0000\n Te Te14 1.0 0.7859113799999997 0.8929561899999999 0.7115759299999999 1.0000\n Te Te15 1.0 0.1070438099999999 0.8929561899999999 0.7115759299999999 1.0000\n Te Te16 1.0 0.89295619 0.78591138 0.28842407 1.0000\n Te Te17 1.0 0.89295619 0.10704381 0.28842407 1.0000\n Te Te18 1.0 0.21408862 0.10704381 0.28842407 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr15Te18Zr\n_chemical_formula_sum \"Zr16 Te18\"\n_cell_length_a 11.82219029\n_cell_length_b 11.822189119999999\n_cell_length_c 7.14790746\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999442\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.36365998 0.4999999999999998 1.0000\n Zr Zr2 1.0 0.3636599799999999 0.0 0.4999999999999998 1.0000\n Zr Zr3 1.0 0.63634002 0.63634002 0.4999999999999998 1.0000\n Zr Zr4 1.0 0.0 0.63634002 0.4999999999999998 1.0000\n Zr Zr5 1.0 0.63634002 0.0 0.4999999999999998 1.0000\n Zr Zr6 1.0 0.3636599799999999 0.36365998 0.4999999999999998 1.0000\n Zr Zr7 1.0 0.29743215 0.29743215 0.0 1.0000\n Zr Zr8 1.0 0.0 0.70256785 0.0 1.0000\n Zr Zr9 1.0 0.70256785 0.0 0.0 1.0000\n Zr Zr10 1.0 0.70256785 0.70256785 0.0 1.0000\n Zr Zr11 1.0 0.0 0.29743215 0.0 1.0000\n Zr Zr12 1.0 0.29743215 0.0 0.0 1.0000\n Zr Zr13 1.0 0.333333 0.666667 0.51026728 1.0000\n Zr Zr14 1.0 0.666667 0.33333299999999993 0.48973272 1.0000\n Zr Zr15 1.0 0.0 0.0 0.0 1.0000\n Te Te1 1.0 0.22395280000000004 0.7760472 0.24628966 1.0000\n Te Te2 1.0 0.5520944 0.7760472 0.24628966 1.0000\n Te Te3 1.0 0.2239528 0.4479056 0.24628966 1.0000\n Te Te4 1.0 0.7760472 0.5520944 0.75371034 1.0000\n Te Te5 1.0 0.7760472 0.2239528 0.75371034 1.0000\n Te Te6 1.0 0.4479056 0.2239528 0.75371034 1.0000\n Te Te7 1.0 0.11736378999999997 0.55868089 0.78989254 1.0000\n Te Te8 1.0 0.4413191099999999 0.55868089 0.78989254 1.0000\n Te Te9 1.0 0.4413191099999999 0.88263621 0.78989254 1.0000\n Te Te10 1.0 0.5586808899999999 0.44131910999999996 0.21010746 1.0000\n Te Te11 1.0 0.8826362099999999 0.44131910999999996 0.21010746 1.0000\n Te Te12 1.0 0.55868089 0.11736378999999998 0.21010746 1.0000\n Te Te13 1.0 0.10704380999999998 0.21408862 0.7115759299999999 1.0000\n Te Te14 1.0 0.7859113799999997 0.8929561899999999 0.7115759299999999 1.0000\n Te Te15 1.0 0.1070438099999999 0.8929561899999999 0.7115759299999999 1.0000\n Te Te16 1.0 0.89295619 0.78591138 0.28842407 1.0000\n Te Te17 1.0 0.89295619 0.10704381 0.28842407 1.0000\n Te Te18 1.0 0.21408862 0.10704381 0.28842407 1.0000\n Zr Zr16 1.0 0.14555185897 0.66072015168 0.46551312340999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2ccf629-2fab-434e-a488-e436a5c280bc", "mp_id": "mp-1102040", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 6, and the inserted atom must be 0.79 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Sn4Pt4\n_chemical_formula_sum \"Ca4 Sn4 Pt4\"\n_cell_length_a 4.62387607\n_cell_length_b 7.37953147\n_cell_length_c 7.90536517\n_cell_angle_alpha 90.00431855\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.98205656 0.31200204 1.0000\n Ca Ca2 1.0 0.25 0.4820782900000001 0.18796567 1.0000\n Ca Ca3 1.0 0.75 0.01794894 0.6879988 1.0000\n Ca Ca4 1.0 0.75 0.51792196 0.8120319199999997 1.0000\n Sn Sn1 1.0 0.25 0.32989543 0.5774581199999996 1.0000\n Sn Sn2 1.0 0.25 0.8299176 0.92256973 1.0000\n Sn Sn3 1.0 0.75 0.67010987 0.4225487399999998 1.0000\n Sn Sn4 1.0 0.75 0.17008568 0.07742791999999996 1.0000\n Pt Pt1 1.0 0.25 0.20680307 0.8989700799999997 1.0000\n Pt Pt2 1.0 0.25 0.70681737 0.60103955 1.0000\n Pt Pt3 1.0 0.75 0.79319593 0.10102268999999996 1.0000\n Pt Pt4 1.0 0.75 0.29317031 0.39896373 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Sn4Pt4V\n_chemical_formula_sum \"Ca4 Sn4 Pt4 V1\"\n_cell_length_a 4.62387607\n_cell_length_b 7.37953147\n_cell_length_c 7.90536517\n_cell_angle_alpha 90.00431855\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.98205656 0.31200204 1.0000\n Ca Ca2 1.0 0.25 0.4820782900000001 0.18796567 1.0000\n Ca Ca3 1.0 0.75 0.01794894 0.6879988 1.0000\n Ca Ca4 1.0 0.75 0.51792196 0.8120319199999997 1.0000\n Sn Sn1 1.0 0.25 0.32989543 0.5774581199999996 1.0000\n Sn Sn2 1.0 0.25 0.8299176 0.92256973 1.0000\n Sn Sn3 1.0 0.75 0.67010987 0.4225487399999998 1.0000\n Sn Sn4 1.0 0.75 0.17008568 0.07742791999999996 1.0000\n Pt Pt1 1.0 0.25 0.20680307 0.8989700799999997 1.0000\n Pt Pt2 1.0 0.25 0.70681737 0.60103955 1.0000\n Pt Pt3 1.0 0.75 0.79319593 0.10102268999999996 1.0000\n Pt Pt4 1.0 0.75 0.29317031 0.39896373 1.0000\n V V1 1.0 0.35850000000000004 0.40372196348000006 0.5438427845399997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0409273a-6e65-4621-a11e-9c94ac404ede", "mp_id": "mp-1220018", "action_prompt": "Insert a Rh atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.87 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2Mn17C2\n_chemical_formula_sum \"Pr2 Mn17 C2\"\n_cell_length_a 6.50467078\n_cell_length_b 6.504670779999999\n_cell_length_c 6.48206035\n_cell_angle_alpha 83.62653849000002\n_cell_angle_beta 83.62653849000002\n_cell_angle_gamma 84.31488702\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.6412890000000001 0.6412889999999999 0.658836 1.0000\n Pr Pr2 1.0 0.35871100000000017 0.3587109999999999 0.341164 1.0000\n Mn Mn1 1.0 0.7340600000000002 0.26594 0.0 1.0000\n Mn Mn2 1.0 0.992367 0.718403 0.28058 1.0000\n Mn Mn3 1.0 0.281597 0.0076330000000000035 0.71942 1.0000\n Mn Mn4 1.0 0.0076329999999999905 0.281597 0.71942 1.0000\n Mn Mn5 1.0 0.718403 0.9923669999999999 0.28058 1.0000\n Mn Mn6 1.0 0.26594000000000007 0.7340599999999999 0.0 1.0000\n Mn Mn7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn10 1.0 0.335046 0.869327 0.336132 1.0000\n Mn Mn11 1.0 0.34263300000000013 0.34263299999999997 0.871799 1.0000\n Mn Mn12 1.0 0.8693270000000001 0.335046 0.336132 1.0000\n Mn Mn13 1.0 0.664953 0.13067300000000004 0.6638679999999999 1.0000\n Mn Mn14 1.0 0.657367 0.6573669999999998 0.128201 1.0000\n Mn Mn15 1.0 0.130673 0.6649529999999999 0.6638679999999999 1.0000\n Mn Mn16 1.0 0.90595 0.90595 0.905986 1.0000\n Mn Mn17 1.0 0.09405000000000002 0.09404999999999997 0.094014 1.0000\n C C1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n C C2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2Mn17C2Rh\n_chemical_formula_sum \"Pr2 Mn17 C2 Rh1\"\n_cell_length_a 6.50467078\n_cell_length_b 6.504670779999999\n_cell_length_c 6.48206035\n_cell_angle_alpha 83.62653849000002\n_cell_angle_beta 83.62653849000002\n_cell_angle_gamma 84.31488702\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.6412890000000001 0.6412889999999999 0.658836 1.0000\n Pr Pr2 1.0 0.35871100000000017 0.3587109999999999 0.341164 1.0000\n Mn Mn1 1.0 0.7340600000000002 0.26594 0.0 1.0000\n Mn Mn2 1.0 0.992367 0.718403 0.28058 1.0000\n Mn Mn3 1.0 0.281597 0.0076330000000000035 0.71942 1.0000\n Mn Mn4 1.0 0.0076329999999999905 0.281597 0.71942 1.0000\n Mn Mn5 1.0 0.718403 0.9923669999999999 0.28058 1.0000\n Mn Mn6 1.0 0.26594000000000007 0.7340599999999999 0.0 1.0000\n Mn Mn7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn9 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn10 1.0 0.335046 0.869327 0.336132 1.0000\n Mn Mn11 1.0 0.34263300000000013 0.34263299999999997 0.871799 1.0000\n Mn Mn12 1.0 0.8693270000000001 0.335046 0.336132 1.0000\n Mn Mn13 1.0 0.664953 0.13067300000000004 0.6638679999999999 1.0000\n Mn Mn14 1.0 0.657367 0.6573669999999998 0.128201 1.0000\n Mn Mn15 1.0 0.130673 0.6649529999999999 0.6638679999999999 1.0000\n Mn Mn16 1.0 0.90595 0.90595 0.905986 1.0000\n Mn Mn17 1.0 0.09405000000000002 0.09404999999999997 0.094014 1.0000\n C C1 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n C C2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Rh Rh1 1.0 0.19442136200000013 0.19442136199999996 0.413910888 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f66dfb6c-6477-4086-a9ec-8374a890977d", "mp_id": "mp-1228744", "action_prompt": "Insert a Re atom in the line between atoms at indices 45 and 59, and the inserted atom must be 2.22 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6V8P12O48\n_chemical_formula_sum \"Ba6 V8 P12 O48\"\n_cell_length_a 10.082441\n_cell_length_b 10.050738\n_cell_length_c 10.07723152\n_cell_angle_alpha 89.82967992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.800761 0.7035 0.9484350000000001 1.0000\n Ba Ba2 1.0 0.300761 0.2965 0.05156500000000001 1.0000\n Ba Ba3 1.0 0.4243970000000001 0.573416 0.6654960000000001 1.0000\n Ba Ba4 1.0 0.9243970000000001 0.4265840000000001 0.334504 1.0000\n Ba Ba5 1.0 0.5643910000000001 0.9356650000000001 0.19634900000000002 1.0000\n Ba Ba6 1.0 0.064391 0.064335 0.8036510000000001 1.0000\n V V1 1.0 0.914619 0.085535 0.16509100000000004 1.0000\n V V2 1.0 0.41461900000000007 0.9144650000000001 0.834909 1.0000\n V V3 1.0 0.086733 0.412868 0.6646520000000001 1.0000\n V V4 1.0 0.586733 0.587132 0.33534800000000003 1.0000\n V V5 1.0 0.649493 0.350411 0.8929180000000001 1.0000\n V V6 1.0 0.149493 0.649589 0.107082 1.0000\n V V7 1.0 0.354461 0.14542 0.402554 1.0000\n V V8 1.0 0.8544610000000001 0.8545800000000001 0.597446 1.0000\n P P1 1.0 0.227951 0.961159 0.12143500000000003 1.0000\n P P2 1.0 0.040429 0.126404 0.4776420000000001 1.0000\n P P3 1.0 0.8724820000000001 0.771199 0.288613 1.0000\n P P4 1.0 0.727951 0.038841 0.878565 1.0000\n P P5 1.0 0.540429 0.873596 0.522358 1.0000\n P P6 1.0 0.372482 0.228801 0.7113870000000001 1.0000\n P P7 1.0 0.771927 0.539444 0.625004 1.0000\n P P8 1.0 0.963019 0.373467 0.978626 1.0000\n P P9 1.0 0.125458 0.727237 0.7897800000000003 1.0000\n P P10 1.0 0.271927 0.4605560000000001 0.374996 1.0000\n P P11 1.0 0.463019 0.626533 0.021374 1.0000\n P P12 1.0 0.625458 0.272763 0.21022 1.0000\n O O1 1.0 0.082412 0.9988160000000001 0.093635 1.0000\n O O2 1.0 0.996147 0.154902 0.333123 1.0000\n O O3 1.0 0.8446520000000001 0.917312 0.249641 1.0000\n O O4 1.0 0.582412 0.0011840000000000004 0.906365 1.0000\n O O5 1.0 0.496147 0.8450979999999999 0.666877 1.0000\n O O6 1.0 0.344652 0.082688 0.750359 1.0000\n O O7 1.0 0.916581 0.497197 0.5988520000000002 1.0000\n O O8 1.0 6e-05 0.344525 0.833759 1.0000\n O O9 1.0 0.153166 0.582815 0.7464940000000002 1.0000\n O O10 1.0 0.416581 0.502803 0.401148 1.0000\n O O11 1.0 0.50006 0.655475 0.16624100000000003 1.0000\n O O12 1.0 0.653166 0.4171849999999999 0.253506 1.0000\n O O13 1.0 0.296767 0.054748 0.22225700000000007 1.0000\n O O14 1.0 0.956213 0.020762 0.550578 1.0000\n O O15 1.0 0.9700720000000002 0.700604 0.19297500000000004 1.0000\n O O16 1.0 0.796767 0.9452520000000001 0.777743 1.0000\n O O17 1.0 0.456213 0.979238 0.44942200000000004 1.0000\n O O18 1.0 0.47007200000000005 0.299396 0.807025 1.0000\n O O19 1.0 0.6994340000000001 0.4566200000000001 0.731825 1.0000\n O O20 1.0 0.057265 0.47456800000000005 0.045941 1.0000\n O O21 1.0 0.017084 0.798744 0.709351 1.0000\n O O22 1.0 0.199434 0.54338 0.268175 1.0000\n O O23 1.0 0.557265 0.525432 0.954059 1.0000\n O O24 1.0 0.517084 0.20125599999999996 0.29064900000000005 1.0000\n O O25 1.0 0.244211 0.8143490000000001 0.16267400000000004 1.0000\n O O26 1.0 0.186756 0.083164 0.48608900000000005 1.0000\n O O27 1.0 0.9160190000000001 0.754635 0.4332440000000001 1.0000\n O O28 1.0 0.744211 0.185651 0.837326 1.0000\n O O29 1.0 0.686756 0.916836 0.513911 1.0000\n O O30 1.0 0.416019 0.24536499999999997 0.566756 1.0000\n O O31 1.0 0.766768 0.685934 0.675474 1.0000\n O O32 1.0 0.818906 0.42651399999999995 0.98938 1.0000\n O O33 1.0 0.075125 0.730114 0.936863 1.0000\n O O34 1.0 0.266768 0.314066 0.32452600000000004 1.0000\n O O35 1.0 0.318906 0.573486 0.01062 1.0000\n O O36 1.0 0.575125 0.269886 0.063137 1.0000\n O O37 1.0 0.305626 0.99017 0.989734 1.0000\n O O38 1.0 0.018325000000000004 0.258473 0.555243 1.0000\n O O39 1.0 0.738201 0.696652 0.25941000000000003 1.0000\n O O40 1.0 0.805626 0.00983 0.010266 1.0000\n O O41 1.0 0.518325 0.741527 0.444757 1.0000\n O O42 1.0 0.23820100000000002 0.303348 0.7405900000000002 1.0000\n O O43 1.0 0.696045 0.522111 0.49340900000000004 1.0000\n O O44 1.0 0.986758 0.24158800000000002 0.056618 1.0000\n O O45 1.0 0.255668 0.805355 0.774256 1.0000\n O O46 1.0 0.196045 0.47788900000000006 0.506591 1.0000\n O O47 1.0 0.4867580000000001 0.758412 0.943382 1.0000\n O O48 1.0 0.755668 0.194645 0.225744 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6V8P12O48Re\n_chemical_formula_sum \"Ba6 V8 P12 O48 Re1\"\n_cell_length_a 10.082441\n_cell_length_b 10.050738\n_cell_length_c 10.07723152\n_cell_angle_alpha 89.82967992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.800761 0.7035 0.9484350000000001 1.0000\n Ba Ba2 1.0 0.300761 0.2965 0.05156500000000001 1.0000\n Ba Ba3 1.0 0.4243970000000001 0.573416 0.6654960000000001 1.0000\n Ba Ba4 1.0 0.9243970000000001 0.4265840000000001 0.334504 1.0000\n Ba Ba5 1.0 0.5643910000000001 0.9356650000000001 0.19634900000000002 1.0000\n Ba Ba6 1.0 0.064391 0.064335 0.8036510000000001 1.0000\n V V1 1.0 0.914619 0.085535 0.16509100000000004 1.0000\n V V2 1.0 0.41461900000000007 0.9144650000000001 0.834909 1.0000\n V V3 1.0 0.086733 0.412868 0.6646520000000001 1.0000\n V V4 1.0 0.586733 0.587132 0.33534800000000003 1.0000\n V V5 1.0 0.649493 0.350411 0.8929180000000001 1.0000\n V V6 1.0 0.149493 0.649589 0.107082 1.0000\n V V7 1.0 0.354461 0.14542 0.402554 1.0000\n V V8 1.0 0.8544610000000001 0.8545800000000001 0.597446 1.0000\n P P1 1.0 0.227951 0.961159 0.12143500000000003 1.0000\n P P2 1.0 0.040429 0.126404 0.4776420000000001 1.0000\n P P3 1.0 0.8724820000000001 0.771199 0.288613 1.0000\n P P4 1.0 0.727951 0.038841 0.878565 1.0000\n P P5 1.0 0.540429 0.873596 0.522358 1.0000\n P P6 1.0 0.372482 0.228801 0.7113870000000001 1.0000\n P P7 1.0 0.771927 0.539444 0.625004 1.0000\n P P8 1.0 0.963019 0.373467 0.978626 1.0000\n P P9 1.0 0.125458 0.727237 0.7897800000000003 1.0000\n P P10 1.0 0.271927 0.4605560000000001 0.374996 1.0000\n P P11 1.0 0.463019 0.626533 0.021374 1.0000\n P P12 1.0 0.625458 0.272763 0.21022 1.0000\n O O1 1.0 0.082412 0.9988160000000001 0.093635 1.0000\n O O2 1.0 0.996147 0.154902 0.333123 1.0000\n O O3 1.0 0.8446520000000001 0.917312 0.249641 1.0000\n O O4 1.0 0.582412 0.0011840000000000004 0.906365 1.0000\n O O5 1.0 0.496147 0.8450979999999999 0.666877 1.0000\n O O6 1.0 0.344652 0.082688 0.750359 1.0000\n O O7 1.0 0.916581 0.497197 0.5988520000000002 1.0000\n O O8 1.0 6e-05 0.344525 0.833759 1.0000\n O O9 1.0 0.153166 0.582815 0.7464940000000002 1.0000\n O O10 1.0 0.416581 0.502803 0.401148 1.0000\n O O11 1.0 0.50006 0.655475 0.16624100000000003 1.0000\n O O12 1.0 0.653166 0.4171849999999999 0.253506 1.0000\n O O13 1.0 0.296767 0.054748 0.22225700000000007 1.0000\n O O14 1.0 0.956213 0.020762 0.550578 1.0000\n O O15 1.0 0.9700720000000002 0.700604 0.19297500000000004 1.0000\n O O16 1.0 0.796767 0.9452520000000001 0.777743 1.0000\n O O17 1.0 0.456213 0.979238 0.44942200000000004 1.0000\n O O18 1.0 0.47007200000000005 0.299396 0.807025 1.0000\n O O19 1.0 0.6994340000000001 0.4566200000000001 0.731825 1.0000\n O O20 1.0 0.057265 0.47456800000000005 0.045941 1.0000\n O O21 1.0 0.017084 0.798744 0.709351 1.0000\n O O22 1.0 0.199434 0.54338 0.268175 1.0000\n O O23 1.0 0.557265 0.525432 0.954059 1.0000\n O O24 1.0 0.517084 0.20125599999999996 0.29064900000000005 1.0000\n O O25 1.0 0.244211 0.8143490000000001 0.16267400000000004 1.0000\n O O26 1.0 0.186756 0.083164 0.48608900000000005 1.0000\n O O27 1.0 0.9160190000000001 0.754635 0.4332440000000001 1.0000\n O O28 1.0 0.744211 0.185651 0.837326 1.0000\n O O29 1.0 0.686756 0.916836 0.513911 1.0000\n O O30 1.0 0.416019 0.24536499999999997 0.566756 1.0000\n O O31 1.0 0.766768 0.685934 0.675474 1.0000\n O O32 1.0 0.818906 0.42651399999999995 0.98938 1.0000\n O O33 1.0 0.075125 0.730114 0.936863 1.0000\n O O34 1.0 0.266768 0.314066 0.32452600000000004 1.0000\n O O35 1.0 0.318906 0.573486 0.01062 1.0000\n O O36 1.0 0.575125 0.269886 0.063137 1.0000\n O O37 1.0 0.305626 0.99017 0.989734 1.0000\n O O38 1.0 0.018325000000000004 0.258473 0.555243 1.0000\n O O39 1.0 0.738201 0.696652 0.25941000000000003 1.0000\n O O40 1.0 0.805626 0.00983 0.010266 1.0000\n O O41 1.0 0.518325 0.741527 0.444757 1.0000\n O O42 1.0 0.23820100000000002 0.303348 0.7405900000000002 1.0000\n O O43 1.0 0.696045 0.522111 0.49340900000000004 1.0000\n O O44 1.0 0.986758 0.24158800000000002 0.056618 1.0000\n O O45 1.0 0.255668 0.805355 0.774256 1.0000\n O O46 1.0 0.196045 0.47788900000000006 0.506591 1.0000\n O O47 1.0 0.4867580000000001 0.758412 0.943382 1.0000\n O O48 1.0 0.755668 0.194645 0.225744 1.0000\n Re Re1 1.0 0.17772922500000002 0.3822793500000001 0.20612737500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4aabaad8-6639-4c63-b5ba-5feb291d8a5a", "mp_id": "mp-760194", "action_prompt": "Insert a Ta atom in the line between atoms at indices 45 and 46, and the inserted atom must be 3.03 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V8F48\n_chemical_formula_sum \"Li8 V8 F48\"\n_cell_length_a 9.38823\n_cell_length_b 9.211635\n_cell_length_c 15.62011393\n_cell_angle_alpha 54.25570067999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.130098 0.253135 0.853959 1.0000\n Li Li2 1.0 0.8695880000000001 0.9628089999999999 0.140959 1.0000\n Li Li3 1.0 0.626756 0.7498449999999999 0.646334 1.0000\n Li Li4 1.0 0.501398 0.4648189999999999 0.007207999999999998 1.0000\n Li Li5 1.0 0.130412 0.9628089999999999 0.640959 1.0000\n Li Li6 1.0 0.869902 0.253135 0.35395899999999997 1.0000\n Li Li7 1.0 0.373244 0.749845 0.146334 1.0000\n Li Li8 1.0 0.49860200000000005 0.4648189999999999 0.507208 1.0000\n V V1 1.0 0.28009200000000006 0.6293270000000001 0.613579 1.0000\n V V2 1.0 0.783399 0.3728000000000003 0.8822199999999998 1.0000\n V V3 1.0 0.7190340000000001 0.870017 0.38119799999999987 1.0000\n V V4 1.0 0.218456 0.132641 0.12121299999999997 1.0000\n V V5 1.0 0.280966 0.870017 0.881198 1.0000\n V V6 1.0 0.781544 0.13264099999999995 0.621213 1.0000\n V V7 1.0 0.7199080000000001 0.629327 0.113579 1.0000\n V V8 1.0 0.216601 0.3728 0.38221999999999995 1.0000\n F F1 1.0 0.40667 0.4778550000000002 0.6122729999999998 1.0000\n F F2 1.0 0.666245 0.22122000000000008 0.881921 1.0000\n F F3 1.0 0.6169640000000002 0.667887 0.42462799999999995 1.0000\n F F4 1.0 0.322011 0.9318230000000001 0.160694 1.0000\n F F5 1.0 0.13866 0.5465759999999998 0.579124 1.0000\n F F6 1.0 0.930896 0.29831399999999997 0.839789 1.0000\n F F7 1.0 0.182859 0.1655050000000002 0.9936869999999998 1.0000\n F F8 1.0 0.753214 0.90602 0.254628 1.0000\n F F9 1.0 0.057895 0.9927550000000002 0.172752 1.0000\n F F10 1.0 0.877632 0.740153 0.43466599999999994 1.0000\n F F11 1.0 0.241111 0.45516199999999996 0.754149 1.0000\n F F12 1.0 0.8229360000000002 0.196233 0.02149 1.0000\n F F13 1.0 0.323077 0.8003190000000001 0.480833 1.0000\n F F14 1.0 0.740064 0.547255 0.74413 1.0000\n F F15 1.0 0.38231200000000004 0.26328399999999996 0.063551 1.0000\n F F16 1.0 0.5629780000000001 0.0032959999999999743 0.327559 1.0000\n F F17 1.0 0.25306200000000006 0.09280699999999995 0.24409999999999998 1.0000\n F F18 1.0 0.682819 0.832407 0.50817 1.0000\n F F19 1.0 0.4289700000000001 0.698956 0.660327 1.0000\n F F20 1.0 0.637009 0.45373200000000014 0.922136 1.0000\n F F21 1.0 0.162783 0.7837239999999999 0.618534 1.0000\n F F22 1.0 0.902957 0.518733 0.886486 1.0000\n F F23 1.0 0.82325 0.07043099999999995 0.338176 1.0000\n F F24 1.0 0.11943200000000001 0.328481 0.075925 1.0000\n F F25 1.0 0.38303600000000004 0.667887 0.924628 1.0000\n F F26 1.0 0.6779890000000001 0.9318230000000001 0.660694 1.0000\n F F27 1.0 0.59333 0.477855 0.112273 1.0000\n F F28 1.0 0.3337550000000001 0.22122000000000008 0.3819209999999999 1.0000\n F F29 1.0 0.86134 0.546576 0.079124 1.0000\n F F30 1.0 0.06910400000000001 0.2983140000000001 0.3397889999999999 1.0000\n F F31 1.0 0.817141 0.1655050000000001 0.49368699999999993 1.0000\n F F32 1.0 0.24678600000000003 0.90602 0.754628 1.0000\n F F33 1.0 0.942105 0.9927549999999999 0.672752 1.0000\n F F34 1.0 0.12236800000000002 0.740153 0.934666 1.0000\n F F35 1.0 0.758889 0.45516199999999996 0.254149 1.0000\n F F36 1.0 0.177064 0.19623300000000005 0.52149 1.0000\n F F37 1.0 0.676923 0.8003190000000001 0.980833 1.0000\n F F38 1.0 0.259936 0.547255 0.24412999999999999 1.0000\n F F39 1.0 0.617688 0.26328399999999996 0.563551 1.0000\n F F40 1.0 0.437022 0.0032960000000002154 0.8275589999999998 1.0000\n F F41 1.0 0.7469380000000001 0.09280700000000014 0.7440999999999999 1.0000\n F F42 1.0 0.317181 0.832407 0.00817 1.0000\n F F43 1.0 0.57103 0.698956 0.160327 1.0000\n F F44 1.0 0.3629910000000001 0.45373200000000014 0.422136 1.0000\n F F45 1.0 0.17675 0.07043100000000005 0.8381759999999999 1.0000\n F F46 1.0 0.8805680000000001 0.32848099999999997 0.575925 1.0000\n F F47 1.0 0.8372170000000002 0.7837240000000001 0.11853399999999999 1.0000\n F F48 1.0 0.097043 0.518733 0.3864859999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V8F48Ta\n_chemical_formula_sum \"Li8 V8 F48 Ta1\"\n_cell_length_a 9.38823\n_cell_length_b 9.211635\n_cell_length_c 15.62011393\n_cell_angle_alpha 54.25570067999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.130098 0.253135 0.853959 1.0000\n Li Li2 1.0 0.8695880000000001 0.9628089999999999 0.140959 1.0000\n Li Li3 1.0 0.626756 0.7498449999999999 0.646334 1.0000\n Li Li4 1.0 0.501398 0.4648189999999999 0.007207999999999998 1.0000\n Li Li5 1.0 0.130412 0.9628089999999999 0.640959 1.0000\n Li Li6 1.0 0.869902 0.253135 0.35395899999999997 1.0000\n Li Li7 1.0 0.373244 0.749845 0.146334 1.0000\n Li Li8 1.0 0.49860200000000005 0.4648189999999999 0.507208 1.0000\n V V1 1.0 0.28009200000000006 0.6293270000000001 0.613579 1.0000\n V V2 1.0 0.783399 0.3728000000000003 0.8822199999999998 1.0000\n V V3 1.0 0.7190340000000001 0.870017 0.38119799999999987 1.0000\n V V4 1.0 0.218456 0.132641 0.12121299999999997 1.0000\n V V5 1.0 0.280966 0.870017 0.881198 1.0000\n V V6 1.0 0.781544 0.13264099999999995 0.621213 1.0000\n V V7 1.0 0.7199080000000001 0.629327 0.113579 1.0000\n V V8 1.0 0.216601 0.3728 0.38221999999999995 1.0000\n F F1 1.0 0.40667 0.4778550000000002 0.6122729999999998 1.0000\n F F2 1.0 0.666245 0.22122000000000008 0.881921 1.0000\n F F3 1.0 0.6169640000000002 0.667887 0.42462799999999995 1.0000\n F F4 1.0 0.322011 0.9318230000000001 0.160694 1.0000\n F F5 1.0 0.13866 0.5465759999999998 0.579124 1.0000\n F F6 1.0 0.930896 0.29831399999999997 0.839789 1.0000\n F F7 1.0 0.182859 0.1655050000000002 0.9936869999999998 1.0000\n F F8 1.0 0.753214 0.90602 0.254628 1.0000\n F F9 1.0 0.057895 0.9927550000000002 0.172752 1.0000\n F F10 1.0 0.877632 0.740153 0.43466599999999994 1.0000\n F F11 1.0 0.241111 0.45516199999999996 0.754149 1.0000\n F F12 1.0 0.8229360000000002 0.196233 0.02149 1.0000\n F F13 1.0 0.323077 0.8003190000000001 0.480833 1.0000\n F F14 1.0 0.740064 0.547255 0.74413 1.0000\n F F15 1.0 0.38231200000000004 0.26328399999999996 0.063551 1.0000\n F F16 1.0 0.5629780000000001 0.0032959999999999743 0.327559 1.0000\n F F17 1.0 0.25306200000000006 0.09280699999999995 0.24409999999999998 1.0000\n F F18 1.0 0.682819 0.832407 0.50817 1.0000\n F F19 1.0 0.4289700000000001 0.698956 0.660327 1.0000\n F F20 1.0 0.637009 0.45373200000000014 0.922136 1.0000\n F F21 1.0 0.162783 0.7837239999999999 0.618534 1.0000\n F F22 1.0 0.902957 0.518733 0.886486 1.0000\n F F23 1.0 0.82325 0.07043099999999995 0.338176 1.0000\n F F24 1.0 0.11943200000000001 0.328481 0.075925 1.0000\n F F25 1.0 0.38303600000000004 0.667887 0.924628 1.0000\n F F26 1.0 0.6779890000000001 0.9318230000000001 0.660694 1.0000\n F F27 1.0 0.59333 0.477855 0.112273 1.0000\n F F28 1.0 0.3337550000000001 0.22122000000000008 0.3819209999999999 1.0000\n F F29 1.0 0.86134 0.546576 0.079124 1.0000\n F F30 1.0 0.06910400000000001 0.2983140000000001 0.3397889999999999 1.0000\n F F31 1.0 0.817141 0.1655050000000001 0.49368699999999993 1.0000\n F F32 1.0 0.24678600000000003 0.90602 0.754628 1.0000\n F F33 1.0 0.942105 0.9927549999999999 0.672752 1.0000\n F F34 1.0 0.12236800000000002 0.740153 0.934666 1.0000\n F F35 1.0 0.758889 0.45516199999999996 0.254149 1.0000\n F F36 1.0 0.177064 0.19623300000000005 0.52149 1.0000\n F F37 1.0 0.676923 0.8003190000000001 0.980833 1.0000\n F F38 1.0 0.259936 0.547255 0.24412999999999999 1.0000\n F F39 1.0 0.617688 0.26328399999999996 0.563551 1.0000\n F F40 1.0 0.437022 0.0032960000000002154 0.8275589999999998 1.0000\n F F41 1.0 0.7469380000000001 0.09280700000000014 0.7440999999999999 1.0000\n F F42 1.0 0.317181 0.832407 0.00817 1.0000\n F F43 1.0 0.57103 0.698956 0.160327 1.0000\n F F44 1.0 0.3629910000000001 0.45373200000000014 0.422136 1.0000\n F F45 1.0 0.17675 0.07043100000000005 0.8381759999999999 1.0000\n F F46 1.0 0.8805680000000001 0.32848099999999997 0.575925 1.0000\n F F47 1.0 0.8372170000000002 0.7837240000000001 0.11853399999999999 1.0000\n F F48 1.0 0.097043 0.518733 0.3864859999999999 1.0000\n Ta Ta1 1.0 0.380287392 0.24306545600000007 0.4038105679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2ad3555-fc88-4026-a217-86da413ae50b", "mp_id": "mp-1181679", "action_prompt": "Insert a C atom in the line between atoms at indices 42 and 17, and the inserted atom must be 7.99 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga8Si8C32N8\n_chemical_formula_sum \"Ga8 Si8 C32 N8\"\n_cell_length_a 10.01110904\n_cell_length_b 10.01110904\n_cell_length_c 16.697649989999995\n_cell_angle_alpha 71.56542631999999\n_cell_angle_beta 71.56542631999999\n_cell_angle_gamma 58.424820829999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.9103670000000001 0.2704259999999999 0.7164020000000003 1.0000\n Ga Ga2 1.0 0.7295739999999998 0.08963299999999992 0.7835980000000003 1.0000\n Ga Ga3 1.0 0.089633 0.729574 0.283598 1.0000\n Ga Ga4 1.0 0.270426 0.9103669999999999 0.216402 1.0000\n Ga Ga5 1.0 0.034350999999999826 0.9750569999999998 0.8315510000000004 1.0000\n Ga Ga6 1.0 0.024943000000000118 0.9656489999999999 0.668449 1.0000\n Ga Ga7 1.0 0.9656489999999999 0.024942999999999965 0.16844900000000007 1.0000\n Ga Ga8 1.0 0.975057 0.034350999999999986 0.331551 1.0000\n Si Si1 1.0 0.7195819999999999 0.2868189999999999 0.9150300000000003 1.0000\n Si Si2 1.0 0.7131809999999996 0.2804179999999999 0.5849700000000003 1.0000\n Si Si3 1.0 0.2804180000000001 0.7131809999999998 0.08497000000000005 1.0000\n Si Si4 1.0 0.2868190000000002 0.7195819999999999 0.41503 1.0000\n Si Si5 1.0 0.29285199999999995 0.044887000000000024 0.63467 1.0000\n Si Si6 1.0 0.9551129999999999 0.707148 0.86533 1.0000\n Si Si7 1.0 0.7071479999999997 0.9551130000000001 0.36533000000000015 1.0000\n Si Si8 1.0 0.04488700000000001 0.29285199999999995 0.1346700000000001 1.0000\n C C1 1.0 0.861802 0.47616499999999984 0.7232030000000004 1.0000\n C C2 1.0 0.5238349999999999 0.13819799999999988 0.7767970000000003 1.0000\n C C3 1.0 0.13819799999999993 0.523835 0.276797 1.0000\n C C4 1.0 0.47616500000000006 0.8618019999999998 0.2232030000000001 1.0000\n C C5 1.0 0.16290199999999996 0.839671 0.914496 1.0000\n C C6 1.0 0.16032900000000005 0.837098 0.585504 1.0000\n C C7 1.0 0.8370980000000002 0.160329 0.08550400000000004 1.0000\n C C8 1.0 0.839671 0.1629019999999999 0.41449600000000014 1.0000\n C C9 1.0 0.7408009999999996 0.25993099999999997 0.03068000000000001 1.0000\n C C10 1.0 0.7400690000000001 0.25919899999999996 0.4693200000000001 1.0000\n C C11 1.0 0.25919900000000007 0.7400689999999999 0.9693200000000003 1.0000\n C C12 1.0 0.259931 0.7408009999999998 0.5306800000000004 1.0000\n C C13 1.0 0.593929 0.406547 0.026752000000000012 1.0000\n C C14 1.0 0.5934530000000003 0.40607099999999996 0.473248 1.0000\n C C15 1.0 0.40607099999999996 0.593453 0.9732480000000003 1.0000\n C C16 1.0 0.4065469999999999 0.593929 0.526752 1.0000\n C C17 1.0 0.5440319999999998 0.45870499999999986 0.9416050000000004 1.0000\n C C18 1.0 0.541295 0.4559679999999998 0.5583950000000003 1.0000\n C C19 1.0 0.45596800000000004 0.541295 0.05839500000000002 1.0000\n C C20 1.0 0.45870500000000003 0.544032 0.44160500000000014 1.0000\n C C21 1.0 0.36901199999999995 0.171535 0.660562 1.0000\n C C22 1.0 0.8284649999999999 0.6309879999999999 0.8394380000000004 1.0000\n C C23 1.0 0.6309879999999999 0.8284650000000001 0.339438 1.0000\n C C24 1.0 0.17153500000000005 0.36901199999999995 0.1605620000000001 1.0000\n C C25 1.0 0.43703700000000006 0.009704000000000023 0.700292 1.0000\n C C26 1.0 0.990296 0.562963 0.799708 1.0000\n C C27 1.0 0.5629630000000002 0.9902959999999995 0.29970800000000014 1.0000\n C C28 1.0 0.00970400000000001 0.437037 0.200292 1.0000\n C C29 1.0 0.4615649999999997 0.12022899999999988 0.7258380000000003 1.0000\n C C30 1.0 0.879771 0.5384349999999999 0.7741620000000003 1.0000\n C C31 1.0 0.538435 0.8797709999999999 0.2741620000000002 1.0000\n C C32 1.0 0.12022900000000003 0.46156499999999995 0.2258380000000001 1.0000\n N N1 1.0 0.8162269999999998 0.17482899999999993 0.8384820000000003 1.0000\n N N2 1.0 0.8251709999999995 0.18377299999999988 0.6615180000000004 1.0000\n N N3 1.0 0.18377299999999994 0.825171 0.161518 1.0000\n N N4 1.0 0.174829 0.816227 0.338482 1.0000\n N N5 1.0 0.11020300000000002 0.06753799999999999 0.712539 1.0000\n N N6 1.0 0.932462 0.8897969999999998 0.787461 1.0000\n N N7 1.0 0.889797 0.932462 0.287461 1.0000\n N N8 1.0 0.067538 0.110203 0.212539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga8Si8C32N8C\n_chemical_formula_sum \"Ga8 Si8 C33 N8\"\n_cell_length_a 10.01110904\n_cell_length_b 10.01110904\n_cell_length_c 16.697649989999995\n_cell_angle_alpha 71.56542631999999\n_cell_angle_beta 71.56542631999999\n_cell_angle_gamma 58.424820829999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.9103670000000001 0.2704259999999999 0.7164020000000003 1.0000\n Ga Ga2 1.0 0.7295739999999998 0.08963299999999992 0.7835980000000003 1.0000\n Ga Ga3 1.0 0.089633 0.729574 0.283598 1.0000\n Ga Ga4 1.0 0.270426 0.9103669999999999 0.216402 1.0000\n Ga Ga5 1.0 0.034350999999999826 0.9750569999999998 0.8315510000000004 1.0000\n Ga Ga6 1.0 0.024943000000000118 0.9656489999999999 0.668449 1.0000\n Ga Ga7 1.0 0.9656489999999999 0.024942999999999965 0.16844900000000007 1.0000\n Ga Ga8 1.0 0.975057 0.034350999999999986 0.331551 1.0000\n Si Si1 1.0 0.7195819999999999 0.2868189999999999 0.9150300000000003 1.0000\n Si Si2 1.0 0.7131809999999996 0.2804179999999999 0.5849700000000003 1.0000\n Si Si3 1.0 0.2804180000000001 0.7131809999999998 0.08497000000000005 1.0000\n Si Si4 1.0 0.2868190000000002 0.7195819999999999 0.41503 1.0000\n Si Si5 1.0 0.29285199999999995 0.044887000000000024 0.63467 1.0000\n Si Si6 1.0 0.9551129999999999 0.707148 0.86533 1.0000\n Si Si7 1.0 0.7071479999999997 0.9551130000000001 0.36533000000000015 1.0000\n Si Si8 1.0 0.04488700000000001 0.29285199999999995 0.1346700000000001 1.0000\n C C1 1.0 0.861802 0.47616499999999984 0.7232030000000004 1.0000\n C C2 1.0 0.5238349999999999 0.13819799999999988 0.7767970000000003 1.0000\n C C3 1.0 0.13819799999999993 0.523835 0.276797 1.0000\n C C4 1.0 0.47616500000000006 0.8618019999999998 0.2232030000000001 1.0000\n C C5 1.0 0.16290199999999996 0.839671 0.914496 1.0000\n C C6 1.0 0.16032900000000005 0.837098 0.585504 1.0000\n C C7 1.0 0.8370980000000002 0.160329 0.08550400000000004 1.0000\n C C8 1.0 0.839671 0.1629019999999999 0.41449600000000014 1.0000\n C C9 1.0 0.7408009999999996 0.25993099999999997 0.03068000000000001 1.0000\n C C10 1.0 0.7400690000000001 0.25919899999999996 0.4693200000000001 1.0000\n C C11 1.0 0.25919900000000007 0.7400689999999999 0.9693200000000003 1.0000\n C C12 1.0 0.259931 0.7408009999999998 0.5306800000000004 1.0000\n C C13 1.0 0.593929 0.406547 0.026752000000000012 1.0000\n C C14 1.0 0.5934530000000003 0.40607099999999996 0.473248 1.0000\n C C15 1.0 0.40607099999999996 0.593453 0.9732480000000003 1.0000\n C C16 1.0 0.4065469999999999 0.593929 0.526752 1.0000\n C C17 1.0 0.5440319999999998 0.45870499999999986 0.9416050000000004 1.0000\n C C18 1.0 0.541295 0.4559679999999998 0.5583950000000003 1.0000\n C C19 1.0 0.45596800000000004 0.541295 0.05839500000000002 1.0000\n C C20 1.0 0.45870500000000003 0.544032 0.44160500000000014 1.0000\n C C21 1.0 0.36901199999999995 0.171535 0.660562 1.0000\n C C22 1.0 0.8284649999999999 0.6309879999999999 0.8394380000000004 1.0000\n C C23 1.0 0.6309879999999999 0.8284650000000001 0.339438 1.0000\n C C24 1.0 0.17153500000000005 0.36901199999999995 0.1605620000000001 1.0000\n C C25 1.0 0.43703700000000006 0.009704000000000023 0.700292 1.0000\n C C26 1.0 0.990296 0.562963 0.799708 1.0000\n C C27 1.0 0.5629630000000002 0.9902959999999995 0.29970800000000014 1.0000\n C C28 1.0 0.00970400000000001 0.437037 0.200292 1.0000\n C C29 1.0 0.4615649999999997 0.12022899999999988 0.7258380000000003 1.0000\n C C30 1.0 0.879771 0.5384349999999999 0.7741620000000003 1.0000\n C C31 1.0 0.538435 0.8797709999999999 0.2741620000000002 1.0000\n C C32 1.0 0.12022900000000003 0.46156499999999995 0.2258380000000001 1.0000\n N N1 1.0 0.8162269999999998 0.17482899999999993 0.8384820000000003 1.0000\n N N2 1.0 0.8251709999999995 0.18377299999999988 0.6615180000000004 1.0000\n N N3 1.0 0.18377299999999994 0.825171 0.161518 1.0000\n N N4 1.0 0.174829 0.816227 0.338482 1.0000\n N N5 1.0 0.11020300000000002 0.06753799999999999 0.712539 1.0000\n N N6 1.0 0.932462 0.8897969999999998 0.787461 1.0000\n N N7 1.0 0.889797 0.932462 0.287461 1.0000\n N N8 1.0 0.067538 0.110203 0.212539 1.0000\n C C33 1.0 0.53087804 0.2915756399999999 0.6909209800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7268aaf7-b460-4950-8d6c-2384ae9351c0", "mp_id": "mp-1101024", "action_prompt": "Insert a Ta atom in the line between atoms at indices 19 and 20, and the inserted atom must be 6.13 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Zn8O16\n_chemical_formula_sum \"Ti4 Zn8 O16\"\n_cell_length_a 6.074403\n_cell_length_b 6.074403\n_cell_length_c 12.834414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.153669 0.49999999999999983 0.25 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.846331 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.153669 0.0 1.0000\n Ti Ti4 1.0 0.846331 0.49999999999999983 0.75 1.0000\n Zn Zn1 1.0 0.0 0.449665 0.0 1.0000\n Zn Zn2 1.0 0.0 0.5503349999999999 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.3614429999999999 0.3614429999999999 0.625 1.0000\n Zn Zn4 1.0 0.3614429999999999 0.638557 0.875 1.0000\n Zn Zn5 1.0 0.449665 0.0 0.25 1.0000\n Zn Zn6 1.0 0.5503349999999999 0.0 0.75 1.0000\n Zn Zn7 1.0 0.638557 0.3614429999999999 0.375 1.0000\n Zn Zn8 1.0 0.638557 0.638557 0.125 1.0000\n O O1 1.0 0.5729929999999999 0.044147 0.39599 1.0000\n O O2 1.0 0.5729929999999999 0.9558529999999996 0.10401 1.0000\n O O3 1.0 0.3788779999999999 0.701661 0.24880899999999997 1.0000\n O O4 1.0 0.3788779999999999 0.29833899999999997 0.251191 1.0000\n O O5 1.0 0.044147 0.5729929999999999 0.85401 1.0000\n O O6 1.0 0.044147 0.427007 0.64599 1.0000\n O O7 1.0 0.701661 0.3788779999999999 0.001191 1.0000\n O O8 1.0 0.701661 0.6211219999999998 0.498809 1.0000\n O O9 1.0 0.29833899999999997 0.3788779999999999 0.998809 1.0000\n O O10 1.0 0.29833899999999997 0.6211219999999998 0.501191 1.0000\n O O11 1.0 0.9558529999999996 0.5729929999999999 0.14599 1.0000\n O O12 1.0 0.9558529999999996 0.427007 0.35401 1.0000\n O O13 1.0 0.6211219999999998 0.701661 0.751191 1.0000\n O O14 1.0 0.6211219999999998 0.29833899999999997 0.7488089999999998 1.0000\n O O15 1.0 0.427007 0.044147 0.60401 1.0000\n O O16 1.0 0.427007 0.9558529999999996 0.89599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Zn8O16Ta\n_chemical_formula_sum \"Ti4 Zn8 O16 Ta1\"\n_cell_length_a 6.074403\n_cell_length_b 6.074403\n_cell_length_c 12.834414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.153669 0.49999999999999983 0.25 1.0000\n Ti Ti2 1.0 0.49999999999999983 0.846331 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.49999999999999983 0.153669 0.0 1.0000\n Ti Ti4 1.0 0.846331 0.49999999999999983 0.75 1.0000\n Zn Zn1 1.0 0.0 0.449665 0.0 1.0000\n Zn Zn2 1.0 0.0 0.5503349999999999 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.3614429999999999 0.3614429999999999 0.625 1.0000\n Zn Zn4 1.0 0.3614429999999999 0.638557 0.875 1.0000\n Zn Zn5 1.0 0.449665 0.0 0.25 1.0000\n Zn Zn6 1.0 0.5503349999999999 0.0 0.75 1.0000\n Zn Zn7 1.0 0.638557 0.3614429999999999 0.375 1.0000\n Zn Zn8 1.0 0.638557 0.638557 0.125 1.0000\n O O1 1.0 0.5729929999999999 0.044147 0.39599 1.0000\n O O2 1.0 0.5729929999999999 0.9558529999999996 0.10401 1.0000\n O O3 1.0 0.3788779999999999 0.701661 0.24880899999999997 1.0000\n O O4 1.0 0.3788779999999999 0.29833899999999997 0.251191 1.0000\n O O5 1.0 0.044147 0.5729929999999999 0.85401 1.0000\n O O6 1.0 0.044147 0.427007 0.64599 1.0000\n O O7 1.0 0.701661 0.3788779999999999 0.001191 1.0000\n O O8 1.0 0.701661 0.6211219999999998 0.498809 1.0000\n O O9 1.0 0.29833899999999997 0.3788779999999999 0.998809 1.0000\n O O10 1.0 0.29833899999999997 0.6211219999999998 0.501191 1.0000\n O O11 1.0 0.9558529999999996 0.5729929999999999 0.14599 1.0000\n O O12 1.0 0.9558529999999996 0.427007 0.35401 1.0000\n O O13 1.0 0.6211219999999998 0.701661 0.751191 1.0000\n O O14 1.0 0.6211219999999998 0.29833899999999997 0.7488089999999998 1.0000\n O O15 1.0 0.427007 0.044147 0.60401 1.0000\n O O16 1.0 0.427007 0.9558529999999996 0.89599 1.0000\n Ta Ta1 1.0 0.34996421599999994 0.4098852319999999 0.9348089999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfcf3b22-9f47-4497-9f8f-068c90ba9ca7", "mp_id": "mp-1518110", "action_prompt": "Insert a Og atom in the line between atoms at indices 6 and 5, and the inserted atom must be 2.59 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrEuYCoO6\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrEuYCoO6Og\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6 Og1\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n Og Og1 1.0 0.3153919089200001 0.6846080910799999 0.76989487 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ded47f0b-f041-4665-9eb4-34e89bd00f93", "mp_id": "mp-770874", "action_prompt": "Insert a Rb atom in the line between atoms at indices 32 and 7, and the inserted atom must be 3.09 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32Rb\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32 Rb1\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n Rb Rb1 1.0 0.7859924970000003 0.6216778750000002 0.281376582 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c02921a-26d5-4a17-afbd-774f542b3704", "mp_id": "mp-29082", "action_prompt": "Insert a Nb atom in the line between atoms at indices 12 and 17, and the inserted atom must be 0.82 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Cr2N10\n_chemical_formula_sum \"Ba10 Cr2 N10\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Cr2N10Nb\n_chemical_formula_sum \"Ba10 Cr2 N10 Nb1\"\n_cell_length_a 7.94728499\n_cell_length_b 7.947287020000001\n_cell_length_c 9.48464346\n_cell_angle_alpha 76.21473882\n_cell_angle_beta 76.21477560000001\n_cell_angle_gamma 96.07790435999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3884922200000003 0.38849241 0.3833465 1.0000\n Ba Ba2 1.0 0.6115074800000007 0.61150754 0.61665392 1.0000\n Ba Ba3 1.0 0.6637437300000003 0.6637443200000004 0.0071991799999999995 1.0000\n Ba Ba4 1.0 0.33625546000000006 0.33625603 0.99280212 1.0000\n Ba Ba5 1.0 0.9252164300000003 0.92521525 0.20142382 1.0000\n Ba Ba6 1.0 0.07478449000000004 0.07478390999999998 0.7985761 1.0000\n Ba Ba7 1.0 0.5633396 0.09381761000000001 0.757116 1.0000\n Ba Ba8 1.0 0.9061826200000004 0.4366604000000001 0.24288398999999997 1.0000\n Ba Ba9 1.0 0.43665946000000017 0.9061822800000003 0.2428838 1.0000\n Ba Ba10 1.0 0.0938173400000001 0.5633406000000001 0.75711625 1.0000\n Cr Cr1 1.0 0.7575558900000003 0.24244428000000012 0.99999999 1.0000\n Cr Cr2 1.0 0.2424441 0.75755584 1.6999999999999993e-07 1.0000\n N N1 1.0 0.65097731 0.6509774600000001 0.31181788 1.0000\n N N2 1.0 0.34902225000000003 0.3490227700000001 0.6881823099999999 1.0000\n N N3 1.0 0.7173391600000001 0.02494743 0.99182339 1.0000\n N N4 1.0 0.9750520900000004 0.2826607400000002 0.0081766 1.0000\n N N5 1.0 0.28265912000000015 0.9750479400000003 0.00817649 1.0000\n N N6 1.0 0.02495271000000009 0.7173411300000007 0.9918234299999998 1.0000\n N N7 1.0 0.38640562000000034 0.7302720100000005 0.83963595 1.0000\n N N8 1.0 0.26972835000000017 0.6135947100000003 0.16036379 1.0000\n N N9 1.0 0.61359325 0.26972847000000016 0.16036557 1.0000\n N N10 1.0 0.73027133 0.3864068600000001 0.8396337499999998 1.0000\n Nb Nb1 1.0 0.5808625548 0.6584101910400002 0.38797850159999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "038d8fa7-2031-437a-9ad4-276eeef2ea68", "mp_id": "mp-1212423", "action_prompt": "Insert a C atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.25 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho12In3Fe2\n_chemical_formula_sum \"Ho12 In3 Fe2\"\n_cell_length_a 8.42112116\n_cell_length_b 8.42112179\n_cell_length_c 8.42111934\n_cell_angle_alpha 110.11209296\n_cell_angle_beta 110.11212551\n_cell_angle_gamma 108.19690694\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.45429097 0.20597428 0.24831669 1.0000\n Ho Ho2 1.0 0.5457090299999999 0.7940257199999999 0.7516833099999998 1.0000\n Ho Ho3 1.0 0.95765859 0.20597427999999982 0.7516833099999998 1.0000\n Ho Ho4 1.0 0.20597427999999998 0.95765859 0.75168431 1.0000\n Ho Ho5 1.0 0.04234141000000015 0.79402572 0.24831669 1.0000\n Ho Ho6 1.0 0.7940257199999999 0.042341409999999996 0.24831568999999992 1.0000\n Ho Ho7 1.0 0.20597427999999998 0.4542899700000001 0.24831568999999992 1.0000\n Ho Ho8 1.0 0.79402572 0.5457100300000003 0.75168431 1.0000\n Ho Ho9 1.0 0.3064514499999998 0.30645144999999985 0.6129028999999997 1.0000\n Ho Ho10 1.0 0.6935485499999998 0.6935485500000004 0.3870971 1.0000\n Ho Ho11 1.0 0.30645144999999996 0.6935485500000004 0.0 1.0000\n Ho Ho12 1.0 0.6935485499999997 0.30645145 0.0 1.0000\n In In1 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n In In2 1.0 2.6367582262054913e-17 0.49999999999999994 0.4999999999999998 1.0000\n In In3 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.38420795999999996 0.38420796 0.0 1.0000\n Fe Fe2 1.0 0.61579204 0.61579204 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho12In3Fe2C\n_chemical_formula_sum \"Ho12 In3 Fe2 C1\"\n_cell_length_a 8.42112116\n_cell_length_b 8.42112179\n_cell_length_c 8.42111934\n_cell_angle_alpha 110.11209296\n_cell_angle_beta 110.11212551\n_cell_angle_gamma 108.19690694\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.45429097 0.20597428 0.24831669 1.0000\n Ho Ho2 1.0 0.5457090299999999 0.7940257199999999 0.7516833099999998 1.0000\n Ho Ho3 1.0 0.95765859 0.20597427999999982 0.7516833099999998 1.0000\n Ho Ho4 1.0 0.20597427999999998 0.95765859 0.75168431 1.0000\n Ho Ho5 1.0 0.04234141000000015 0.79402572 0.24831669 1.0000\n Ho Ho6 1.0 0.7940257199999999 0.042341409999999996 0.24831568999999992 1.0000\n Ho Ho7 1.0 0.20597427999999998 0.4542899700000001 0.24831568999999992 1.0000\n Ho Ho8 1.0 0.79402572 0.5457100300000003 0.75168431 1.0000\n Ho Ho9 1.0 0.3064514499999998 0.30645144999999985 0.6129028999999997 1.0000\n Ho Ho10 1.0 0.6935485499999998 0.6935485500000004 0.3870971 1.0000\n Ho Ho11 1.0 0.30645144999999996 0.6935485500000004 0.0 1.0000\n Ho Ho12 1.0 0.6935485499999997 0.30645145 0.0 1.0000\n In In1 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n In In2 1.0 2.6367582262054913e-17 0.49999999999999994 0.4999999999999998 1.0000\n In In3 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.38420795999999996 0.38420796 0.0 1.0000\n Fe Fe2 1.0 0.61579204 0.61579204 0.0 1.0000\n C C1 1.0 0.2682701253999999 0.36263008760000004 0.4743597601999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40fe2510-1773-4b27-9238-a0af49971f6f", "mp_id": "mp-1201334", "action_prompt": "Insert a Np atom in the line between atoms at indices 24 and 17, and the inserted atom must be 2.73 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12Np\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12 Np1\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n Np Np1 1.0 0.4453708379999999 0.63015566 0.15123525899999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4383d9f4-6089-4e39-a9fc-114af06e1123", "mp_id": "mp-698325", "action_prompt": "Insert a W atom in the line between atoms at indices 25 and 9, and the inserted atom must be 0.69 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4H16C12O24\n_chemical_formula_sum \"Ba4 H16 C12 O24\"\n_cell_length_a 10.71447654\n_cell_length_b 10.71447654\n_cell_length_c 10.71447654\n_cell_angle_alpha 96.37232983999999\n_cell_angle_beta 96.37232983999999\n_cell_angle_gamma 141.07982783999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.022114000000000106 0.16791 0.803081 1.0000\n Ba Ba2 1.0 0.364829 0.219033 0.19691899999999998 1.0000\n Ba Ba3 1.0 0.7809669999999997 0.9778859999999997 0.145797 1.0000\n Ba Ba4 1.0 0.83209 0.635171 0.854203 1.0000\n H H1 1.0 0.3529909999999999 0.3561929999999999 0.5531429999999999 1.0000\n H H2 1.0 0.8030499999999999 0.7998479999999997 0.44685699999999995 1.0000\n H H3 1.0 0.200152 0.647009 0.003202 1.0000\n H H4 1.0 0.643807 0.19695 0.996798 1.0000\n H H5 1.0 0.38483099999999987 0.11202899999999985 0.822185 1.0000\n H H6 1.0 0.289844 0.562646 0.177815 1.0000\n H H7 1.0 0.437354 0.615169 0.727198 1.0000\n H H8 1.0 0.887971 0.7101559999999997 0.272802 1.0000\n H H9 1.0 0.44776200000000005 0.811602 0.43011999999999995 1.0000\n H H10 1.0 0.381482 0.017641 0.56988 1.0000\n H H11 1.0 0.982359 0.552238 0.363841 1.0000\n H H12 1.0 0.1883979999999999 0.6185179999999999 0.636159 1.0000\n H H13 1.0 0.9010540000000001 0.12602 0.476046 1.0000\n H H14 1.0 0.6499739999999999 0.42500799999999983 0.523954 1.0000\n H H15 1.0 0.574992 0.09894599999999999 0.22496599999999997 1.0000\n H H16 1.0 0.87398 0.350026 0.775034 1.0000\n C C1 1.0 0.20286399999999996 0.27118999999999993 0.4885169999999999 1.0000\n C C2 1.0 0.7826730000000001 0.714347 0.511483 1.0000\n C C3 1.0 0.285653 0.797136 0.068326 1.0000\n C C4 1.0 0.7288099999999997 0.21732699999999988 0.9316739999999999 1.0000\n C C5 1.0 0.32290700000000006 0.157933 0.839971 1.0000\n C C6 1.0 0.3179620000000002 0.482936 0.160029 1.0000\n C C7 1.0 0.517064 0.677093 0.8350259999999998 1.0000\n C C8 1.0 0.8420669999999999 0.6820379999999997 0.164974 1.0000\n C C9 1.0 0.6100240000000001 0.9175349999999999 0.4868059999999999 1.0000\n C C10 1.0 0.430729 0.12321800000000004 0.513194 1.0000\n C C11 1.0 0.876782 0.389976 0.307511 1.0000\n C C12 1.0 0.0824649999999999 0.5692709999999999 0.692489 1.0000\n O O1 1.0 0.1557 0.215363 0.364973 1.0000\n O O2 1.0 0.85039 0.790727 0.635027 1.0000\n O O3 1.0 0.20927299999999996 0.8443 0.059662999999999994 1.0000\n O O4 1.0 0.7846369999999998 0.1496099999999999 0.9403369999999999 1.0000\n O O5 1.0 0.08965299999999986 0.23890499999999987 0.5533149999999999 1.0000\n O O6 1.0 0.68559 0.536338 0.446685 1.0000\n O O7 1.0 0.463662 0.910347 0.149252 1.0000\n O O8 1.0 0.761095 0.31440999999999997 0.8507479999999998 1.0000\n O O9 1.0 0.19326799999999997 0.06703099999999992 0.9059919999999999 1.0000\n O O10 1.0 0.16103899999999982 0.28727599999999986 0.09400799999999998 1.0000\n O O11 1.0 0.7127239999999999 0.8067319999999998 0.8737629999999998 1.0000\n O O12 1.0 0.932969 0.8389609999999996 0.126237 1.0000\n O O13 1.0 0.38442400000000004 0.2957339999999999 0.792738 1.0000\n O O14 1.0 0.502996 0.591686 0.207262 1.0000\n O O15 1.0 0.40831400000000007 0.615576 0.9113099999999998 1.0000\n O O16 1.0 0.704266 0.49700399999999983 0.08869 1.0000\n O O17 1.0 0.73915 0.021431999999999937 0.417143 1.0000\n O O18 1.0 0.6042889999999999 0.32200699999999993 0.5828569999999998 1.0000\n O O19 1.0 0.6779929999999998 0.26084999999999997 0.282282 1.0000\n O O20 1.0 0.9785680000000001 0.3957109999999999 0.7177179999999999 1.0000\n O O21 1.0 0.654895 0.929701 0.602603 1.0000\n O O22 1.0 0.32709799999999983 0.05229199999999991 0.3973969999999999 1.0000\n O O23 1.0 0.9477079999999999 0.3451049999999999 0.274806 1.0000\n O O24 1.0 0.0702989999999998 0.6729019999999998 0.725194 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4H16C12O24W\n_chemical_formula_sum \"Ba4 H16 C12 O24 W1\"\n_cell_length_a 10.71447654\n_cell_length_b 10.71447654\n_cell_length_c 10.71447654\n_cell_angle_alpha 96.37232983999999\n_cell_angle_beta 96.37232983999999\n_cell_angle_gamma 141.07982783999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.022114000000000106 0.16791 0.803081 1.0000\n Ba Ba2 1.0 0.364829 0.219033 0.19691899999999998 1.0000\n Ba Ba3 1.0 0.7809669999999997 0.9778859999999997 0.145797 1.0000\n Ba Ba4 1.0 0.83209 0.635171 0.854203 1.0000\n H H1 1.0 0.3529909999999999 0.3561929999999999 0.5531429999999999 1.0000\n H H2 1.0 0.8030499999999999 0.7998479999999997 0.44685699999999995 1.0000\n H H3 1.0 0.200152 0.647009 0.003202 1.0000\n H H4 1.0 0.643807 0.19695 0.996798 1.0000\n H H5 1.0 0.38483099999999987 0.11202899999999985 0.822185 1.0000\n H H6 1.0 0.289844 0.562646 0.177815 1.0000\n H H7 1.0 0.437354 0.615169 0.727198 1.0000\n H H8 1.0 0.887971 0.7101559999999997 0.272802 1.0000\n H H9 1.0 0.44776200000000005 0.811602 0.43011999999999995 1.0000\n H H10 1.0 0.381482 0.017641 0.56988 1.0000\n H H11 1.0 0.982359 0.552238 0.363841 1.0000\n H H12 1.0 0.1883979999999999 0.6185179999999999 0.636159 1.0000\n H H13 1.0 0.9010540000000001 0.12602 0.476046 1.0000\n H H14 1.0 0.6499739999999999 0.42500799999999983 0.523954 1.0000\n H H15 1.0 0.574992 0.09894599999999999 0.22496599999999997 1.0000\n H H16 1.0 0.87398 0.350026 0.775034 1.0000\n C C1 1.0 0.20286399999999996 0.27118999999999993 0.4885169999999999 1.0000\n C C2 1.0 0.7826730000000001 0.714347 0.511483 1.0000\n C C3 1.0 0.285653 0.797136 0.068326 1.0000\n C C4 1.0 0.7288099999999997 0.21732699999999988 0.9316739999999999 1.0000\n C C5 1.0 0.32290700000000006 0.157933 0.839971 1.0000\n C C6 1.0 0.3179620000000002 0.482936 0.160029 1.0000\n C C7 1.0 0.517064 0.677093 0.8350259999999998 1.0000\n C C8 1.0 0.8420669999999999 0.6820379999999997 0.164974 1.0000\n C C9 1.0 0.6100240000000001 0.9175349999999999 0.4868059999999999 1.0000\n C C10 1.0 0.430729 0.12321800000000004 0.513194 1.0000\n C C11 1.0 0.876782 0.389976 0.307511 1.0000\n C C12 1.0 0.0824649999999999 0.5692709999999999 0.692489 1.0000\n O O1 1.0 0.1557 0.215363 0.364973 1.0000\n O O2 1.0 0.85039 0.790727 0.635027 1.0000\n O O3 1.0 0.20927299999999996 0.8443 0.059662999999999994 1.0000\n O O4 1.0 0.7846369999999998 0.1496099999999999 0.9403369999999999 1.0000\n O O5 1.0 0.08965299999999986 0.23890499999999987 0.5533149999999999 1.0000\n O O6 1.0 0.68559 0.536338 0.446685 1.0000\n O O7 1.0 0.463662 0.910347 0.149252 1.0000\n O O8 1.0 0.761095 0.31440999999999997 0.8507479999999998 1.0000\n O O9 1.0 0.19326799999999997 0.06703099999999992 0.9059919999999999 1.0000\n O O10 1.0 0.16103899999999982 0.28727599999999986 0.09400799999999998 1.0000\n O O11 1.0 0.7127239999999999 0.8067319999999998 0.8737629999999998 1.0000\n O O12 1.0 0.932969 0.8389609999999996 0.126237 1.0000\n O O13 1.0 0.38442400000000004 0.2957339999999999 0.792738 1.0000\n O O14 1.0 0.502996 0.591686 0.207262 1.0000\n O O15 1.0 0.40831400000000007 0.615576 0.9113099999999998 1.0000\n O O16 1.0 0.704266 0.49700399999999983 0.08869 1.0000\n O O17 1.0 0.73915 0.021431999999999937 0.417143 1.0000\n O O18 1.0 0.6042889999999999 0.32200699999999993 0.5828569999999998 1.0000\n O O19 1.0 0.6779929999999998 0.26084999999999997 0.282282 1.0000\n O O20 1.0 0.9785680000000001 0.3957109999999999 0.7177179999999999 1.0000\n O O21 1.0 0.654895 0.929701 0.602603 1.0000\n O O22 1.0 0.32709799999999983 0.05229199999999991 0.3973969999999999 1.0000\n O O23 1.0 0.9477079999999999 0.3451049999999999 0.274806 1.0000\n O O24 1.0 0.0702989999999998 0.6729019999999998 0.725194 1.0000\n W W1 1.0 0.30038825 0.5327547499999999 0.17114525 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "010908fa-0c4d-4dd2-a313-facbe3b53f1c", "mp_id": "mp-1031354", "action_prompt": "Insert a Sb atom in the line between atoms at indices 4 and 12, and the inserted atom must be 1.83 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6TiCO8\n_chemical_formula_sum \"Mg6 Ti1 C1 O8\"\n_cell_length_a 9.12217365\n_cell_length_b 4.17574505\n_cell_length_c 4.17574505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26838576 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73161424 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26838576 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73161424 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.21441344 0.0 0.0 1.0000\n O O2 1.0 0.78558656 0.0 0.0 1.0000\n O O3 1.0 0.25643992 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74356008 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6TiCO8Sb\n_chemical_formula_sum \"Mg6 Ti1 C1 O8 Sb1\"\n_cell_length_a 9.12217365\n_cell_length_b 4.17574505\n_cell_length_c 4.17574505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26838576 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73161424 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26838576 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73161424 0.4999999999999999 0.0 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.21441344 0.0 0.0 1.0000\n O O2 1.0 0.78558656 0.0 0.0 1.0000\n O O3 1.0 0.25643992 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.74356008 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sb Sb1 1.0 0.14036575248 0.26149999999999995 0.23849999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5d82846-64c8-46f7-94ae-0363a9ab7971", "mp_id": "mp-532718", "action_prompt": "Insert a U atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.93 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36U\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36 U1\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n U U1 1.0 0.9387888059999999 0.808538527 0.43349999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b03043cc-8ffc-4af3-afb8-dfe59f4fd118", "mp_id": "mp-1212504", "action_prompt": "Insert a K atom in the line between atoms at indices 79 and 25, and the inserted atom must be 2.25 angstrom from atom at 79 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36K\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36 K1\"\n_cell_length_a 8.81237\n_cell_length_b 9.859124\n_cell_length_c 13.547116570000002\n_cell_angle_alpha 64.29207759\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.96037 0.688017 0.251397 1.0000\n Nd Nd2 1.0 0.03963 0.31198300000000007 0.748603 1.0000\n Nd Nd3 1.0 0.46037 0.311983 0.24860300000000002 1.0000\n Nd Nd4 1.0 0.53963 0.688017 0.751397 1.0000\n Nd Nd5 1.0 0.799936 0.92167 0.458579 1.0000\n Nd Nd6 1.0 0.200064 0.07832999999999996 0.541421 1.0000\n Nd Nd7 1.0 0.299936 0.07832999999999998 0.04142099999999999 1.0000\n Nd Nd8 1.0 0.700064 0.92167 0.9585790000000001 1.0000\n P P1 1.0 0.413449 0.9670840000000002 0.33282000000000006 1.0000\n P P2 1.0 0.586551 0.03291600000000001 0.66718 1.0000\n P P3 1.0 0.913449 0.032916 0.16718 1.0000\n P P4 1.0 0.086551 0.9670840000000003 0.83282 1.0000\n P P5 1.0 0.3018199999999999 0.731124 0.078992 1.0000\n P P6 1.0 0.69818 0.26887600000000006 0.921008 1.0000\n P P7 1.0 0.80182 0.268876 0.42100800000000005 1.0000\n P P8 1.0 0.19817999999999994 0.7311239999999999 0.578992 1.0000\n P P9 1.0 0.750776 0.561461 0.06097600000000001 1.0000\n P P10 1.0 0.249224 0.4385389999999998 0.9390240000000001 1.0000\n P P11 1.0 0.25077599999999994 0.43853899999999996 0.439024 1.0000\n P P12 1.0 0.749224 0.561461 0.560976 1.0000\n H H1 1.0 0.482303 0.7385629999999999 0.28254 1.0000\n H H2 1.0 0.517697 0.2614369999999999 0.7174600000000001 1.0000\n H H3 1.0 0.9823029999999999 0.2614369999999999 0.21746 1.0000\n H H4 1.0 0.017697 0.738563 0.78254 1.0000\n H H5 1.0 0.522276 0.4899 0.286402 1.0000\n H H6 1.0 0.4777239999999999 0.5101 0.713598 1.0000\n H H7 1.0 0.022276 0.5100999999999999 0.213598 1.0000\n H H8 1.0 0.9777239999999999 0.4898999999999998 0.7864020000000002 1.0000\n H H9 1.0 0.31690799999999997 0.8493500000000002 0.342706 1.0000\n H H10 1.0 0.6830919999999998 0.15064999999999998 0.657294 1.0000\n H H11 1.0 0.816908 0.15065 0.157294 1.0000\n H H12 1.0 0.183092 0.8493500000000002 0.842706 1.0000\n H H13 1.0 0.228754 0.7406439999999999 0.984039 1.0000\n H H14 1.0 0.7712459999999999 0.259356 0.015961 1.0000\n H H15 1.0 0.728754 0.259356 0.515961 1.0000\n H H16 1.0 0.2712459999999999 0.740644 0.48403900000000005 1.0000\n H H17 1.0 0.8943319999999999 0.497025 0.057376 1.0000\n H H18 1.0 0.105668 0.502975 0.942624 1.0000\n H H19 1.0 0.3943319999999999 0.502975 0.442624 1.0000\n H H20 1.0 0.605668 0.4970250000000001 0.557376 1.0000\n W W1 1.0 0.625222 0.597492 0.339186 1.0000\n W W2 1.0 0.374778 0.402508 0.660814 1.0000\n W W3 1.0 0.125222 0.402508 0.160814 1.0000\n W W4 1.0 0.874778 0.597492 0.839186 1.0000\n O O1 1.0 0.8326399999999998 0.439423 0.3582870000000001 1.0000\n O O2 1.0 0.16736 0.5605770000000001 0.641713 1.0000\n O O3 1.0 0.33264 0.560577 0.141713 1.0000\n O O4 1.0 0.66736 0.4394230000000001 0.858287 1.0000\n O O5 1.0 0.5644039999999998 0.9049890000000002 0.39072599999999996 1.0000\n O O6 1.0 0.435596 0.09501100000000004 0.609274 1.0000\n O O7 1.0 0.064404 0.09501099999999998 0.109274 1.0000\n O O8 1.0 0.935596 0.9049890000000002 0.890726 1.0000\n O O9 1.0 0.19006099999999992 0.7971190000000001 0.136083 1.0000\n O O10 1.0 0.8099389999999997 0.20288100000000006 0.863917 1.0000\n O O11 1.0 0.690061 0.202881 0.363917 1.0000\n O O12 1.0 0.309939 0.797119 0.636083 1.0000\n O O13 1.0 0.439447 0.840388 0.040502 1.0000\n O O14 1.0 0.5605529999999997 0.15961199999999998 0.959498 1.0000\n O O15 1.0 0.939447 0.15961199999999998 0.459498 1.0000\n O O16 1.0 0.060552999999999996 0.840388 0.540502 1.0000\n O O17 1.0 0.773639 0.671156 0.114099 1.0000\n O O18 1.0 0.22636099999999992 0.328844 0.885901 1.0000\n O O19 1.0 0.27363899999999997 0.328844 0.385901 1.0000\n O O20 1.0 0.726361 0.6711559999999999 0.614099 1.0000\n O O21 1.0 0.7934749999999999 0.665863 0.438503 1.0000\n O O22 1.0 0.206525 0.334137 0.561497 1.0000\n O O23 1.0 0.2934749999999999 0.334137 0.061497 1.0000\n O O24 1.0 0.706525 0.665863 0.938503 1.0000\n O O25 1.0 0.8345239999999997 0.937025 0.115502 1.0000\n O O26 1.0 0.16547599999999996 0.06297500000000004 0.884498 1.0000\n O O27 1.0 0.334524 0.06297499999999999 0.384498 1.0000\n O O28 1.0 0.665476 0.937025 0.615502 1.0000\n O O29 1.0 0.931192 0.9287919999999998 0.291528 1.0000\n O O30 1.0 0.06880799999999998 0.07120799999999995 0.708472 1.0000\n O O31 1.0 0.43119199999999996 0.071208 0.208472 1.0000\n O O32 1.0 0.5688079999999998 0.9287919999999998 0.7915280000000001 1.0000\n O O33 1.0 0.643534 0.430667 0.11786200000000001 1.0000\n O O34 1.0 0.356466 0.569333 0.882138 1.0000\n O O35 1.0 0.143534 0.569333 0.382138 1.0000\n O O36 1.0 0.856466 0.430667 0.617862 1.0000\n K K1 1.0 0.6311145099999999 0.477929635 0.6748249199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a782c88-f2d4-4fdd-a91d-df54b7318b41", "mp_id": "mp-1194285", "action_prompt": "Insert a Sr atom in the line between atoms at indices 19 and 3, and the inserted atom must be 0.44 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu4Mo4Br4O16\n_chemical_formula_sum \"Lu4 Mo4 Br4 O16\"\n_cell_length_a 6.937912\n_cell_length_b 7.20254013\n_cell_length_c 10.77698893\n_cell_angle_alpha 102.83320016000002\n_cell_angle_beta 107.80925864\n_cell_angle_gamma 95.42992557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6643339999999999 0.09911400000000001 0.730046 1.0000\n Lu Lu2 1.0 0.335666 0.9008860000000003 0.269954 1.0000\n Lu Lu3 1.0 0.37926999999999983 0.665499 0.767623 1.0000\n Lu Lu4 1.0 0.6207299999999999 0.33450100000000016 0.232377 1.0000\n Mo Mo1 1.0 0.727528 0.816131 0.133966 1.0000\n Mo Mo2 1.0 0.27247200000000005 0.1838690000000001 0.8660340000000001 1.0000\n Mo Mo3 1.0 0.772038 0.585355 0.627006 1.0000\n Mo Mo4 1.0 0.22796199999999991 0.41464500000000015 0.372994 1.0000\n Br Br1 1.0 0.265462 0.007052000000000041 0.5210040000000001 1.0000\n Br Br2 1.0 0.734538 0.9929480000000004 0.478996 1.0000\n Br Br3 1.0 0.19012300000000004 0.7210600000000005 0.9847730000000001 1.0000\n Br Br4 1.0 0.809877 0.27894 0.015227000000000003 1.0000\n O O1 1.0 0.6548780000000002 0.7333120000000004 0.9553070000000001 1.0000\n O O2 1.0 0.3451219999999999 0.266688 0.044693 1.0000\n O O3 1.0 0.9992519999999999 0.887701 0.20514000000000002 1.0000\n O O4 1.0 0.0007480000000000264 0.11229900000000005 0.79486 1.0000\n O O5 1.0 0.6481469999999999 0.626426 0.199975 1.0000\n O O6 1.0 0.351853 0.373574 0.800025 1.0000\n O O7 1.0 0.407543 0.9872960000000004 0.8141920000000001 1.0000\n O O8 1.0 0.592457 0.012704 0.185808 1.0000\n O O9 1.0 0.04141200000000011 0.654968 0.6704740000000001 1.0000\n O O10 1.0 0.958588 0.34503200000000006 0.32952600000000004 1.0000\n O O11 1.0 0.727819 0.39183 0.698642 1.0000\n O O12 1.0 0.272181 0.6081700000000003 0.301358 1.0000\n O O13 1.0 0.669219 0.500479 0.4462690000000001 1.0000\n O O14 1.0 0.33078099999999994 0.49952100000000027 0.553731 1.0000\n O O15 1.0 0.6540290000000001 0.7817430000000002 0.7040030000000002 1.0000\n O O16 1.0 0.345971 0.218257 0.295997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu4Mo4Br4O16Sr\n_chemical_formula_sum \"Lu4 Mo4 Br4 O16 Sr1\"\n_cell_length_a 6.937912\n_cell_length_b 7.20254013\n_cell_length_c 10.77698893\n_cell_angle_alpha 102.83320016000002\n_cell_angle_beta 107.80925864\n_cell_angle_gamma 95.42992557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.6643339999999999 0.09911400000000001 0.730046 1.0000\n Lu Lu2 1.0 0.335666 0.9008860000000003 0.269954 1.0000\n Lu Lu3 1.0 0.37926999999999983 0.665499 0.767623 1.0000\n Lu Lu4 1.0 0.6207299999999999 0.33450100000000016 0.232377 1.0000\n Mo Mo1 1.0 0.727528 0.816131 0.133966 1.0000\n Mo Mo2 1.0 0.27247200000000005 0.1838690000000001 0.8660340000000001 1.0000\n Mo Mo3 1.0 0.772038 0.585355 0.627006 1.0000\n Mo Mo4 1.0 0.22796199999999991 0.41464500000000015 0.372994 1.0000\n Br Br1 1.0 0.265462 0.007052000000000041 0.5210040000000001 1.0000\n Br Br2 1.0 0.734538 0.9929480000000004 0.478996 1.0000\n Br Br3 1.0 0.19012300000000004 0.7210600000000005 0.9847730000000001 1.0000\n Br Br4 1.0 0.809877 0.27894 0.015227000000000003 1.0000\n O O1 1.0 0.6548780000000002 0.7333120000000004 0.9553070000000001 1.0000\n O O2 1.0 0.3451219999999999 0.266688 0.044693 1.0000\n O O3 1.0 0.9992519999999999 0.887701 0.20514000000000002 1.0000\n O O4 1.0 0.0007480000000000264 0.11229900000000005 0.79486 1.0000\n O O5 1.0 0.6481469999999999 0.626426 0.199975 1.0000\n O O6 1.0 0.351853 0.373574 0.800025 1.0000\n O O7 1.0 0.407543 0.9872960000000004 0.8141920000000001 1.0000\n O O8 1.0 0.592457 0.012704 0.185808 1.0000\n O O9 1.0 0.04141200000000011 0.654968 0.6704740000000001 1.0000\n O O10 1.0 0.958588 0.34503200000000006 0.32952600000000004 1.0000\n O O11 1.0 0.727819 0.39183 0.698642 1.0000\n O O12 1.0 0.272181 0.6081700000000003 0.301358 1.0000\n O O13 1.0 0.669219 0.500479 0.4462690000000001 1.0000\n O O14 1.0 0.33078099999999994 0.49952100000000027 0.553731 1.0000\n O O15 1.0 0.6540290000000001 0.7817430000000002 0.7040030000000002 1.0000\n O O16 1.0 0.345971 0.218257 0.295997 1.0000\n Sr Sr1 1.0 0.598026781 0.07609800900000002 0.194982093 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "edd9f0db-a456-4727-8783-50fe72f4e4a0", "mp_id": "mp-980108", "action_prompt": "Insert a Bi atom in the line between atoms at indices 1 and 9, and the inserted atom must be 0.40 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Mg2Ir2O12\n_chemical_formula_sum \"Sm4 Mg2 Ir2 O12\"\n_cell_length_a 5.760194\n_cell_length_b 5.428014\n_cell_length_c 9.48535488\n_cell_angle_alpha 55.3260366\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9319089999999999 0.7311710000000002 0.7490979999999997 1.0000\n Sm Sm2 1.0 0.431909 0.2688290000000002 0.7509019999999996 1.0000\n Sm Sm3 1.0 0.5680909999999999 0.7311710000000001 0.24909799999999996 1.0000\n Sm Sm4 1.0 0.068091 0.268829 0.250902 1.0000\n Mg Mg1 1.0 0.4999999999999999 1.6362861623056337e-16 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.19833099999999995 0.75072 0.554439 1.0000\n O O2 1.0 0.7008339999999998 0.6341529999999999 0.554855 1.0000\n O O3 1.0 0.034069 0.14628399999999997 0.747827 1.0000\n O O4 1.0 0.534069 0.8537160000000004 0.7521729999999996 1.0000\n O O5 1.0 0.200834 0.365847 0.945145 1.0000\n O O6 1.0 0.6983309999999999 0.2492800000000004 0.9455609999999997 1.0000\n O O7 1.0 0.301669 0.75072 0.05443899999999998 1.0000\n O O8 1.0 0.799166 0.6341529999999999 0.05485499999999998 1.0000\n O O9 1.0 0.46593099999999993 0.14628400000000005 0.2478269999999999 1.0000\n O O10 1.0 0.9659309999999998 0.853716 0.252173 1.0000\n O O11 1.0 0.299166 0.36584700000000003 0.44514499999999985 1.0000\n O O12 1.0 0.801669 0.24928000000000014 0.4455609999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Mg2Ir2O12Bi\n_chemical_formula_sum \"Sm4 Mg2 Ir2 O12 Bi1\"\n_cell_length_a 5.760194\n_cell_length_b 5.428014\n_cell_length_c 9.48535488\n_cell_angle_alpha 55.3260366\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9319089999999999 0.7311710000000002 0.7490979999999997 1.0000\n Sm Sm2 1.0 0.431909 0.2688290000000002 0.7509019999999996 1.0000\n Sm Sm3 1.0 0.5680909999999999 0.7311710000000001 0.24909799999999996 1.0000\n Sm Sm4 1.0 0.068091 0.268829 0.250902 1.0000\n Mg Mg1 1.0 0.4999999999999999 1.6362861623056337e-16 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.0 0.5000000000000001 0.4999999999999998 1.0000\n Ir Ir2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.19833099999999995 0.75072 0.554439 1.0000\n O O2 1.0 0.7008339999999998 0.6341529999999999 0.554855 1.0000\n O O3 1.0 0.034069 0.14628399999999997 0.747827 1.0000\n O O4 1.0 0.534069 0.8537160000000004 0.7521729999999996 1.0000\n O O5 1.0 0.200834 0.365847 0.945145 1.0000\n O O6 1.0 0.6983309999999999 0.2492800000000004 0.9455609999999997 1.0000\n O O7 1.0 0.301669 0.75072 0.05443899999999998 1.0000\n O O8 1.0 0.799166 0.6341529999999999 0.05485499999999998 1.0000\n O O9 1.0 0.46593099999999993 0.14628400000000005 0.2478269999999999 1.0000\n O O10 1.0 0.9659309999999998 0.853716 0.252173 1.0000\n O O11 1.0 0.299166 0.36584700000000003 0.44514499999999985 1.0000\n O O12 1.0 0.801669 0.24928000000000014 0.4455609999999998 1.0000\n Bi Bi1 1.0 0.477357325 0.33056875600000013 0.7177700569999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9564eb7f-0fb2-4e47-932e-641cdb64c3e7", "mp_id": "mp-1046973", "action_prompt": "Insert a Md atom in the line between atoms at indices 12 and 21, and the inserted atom must be 2.58 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16Md\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16 Md1\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n Md Md1 1.0 0.4943474490000002 0.8571484809999999 0.39593965600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "885a2091-1680-47d3-b14c-9a9407e5951b", "mp_id": "mp-761271", "action_prompt": "Insert a F atom in the line between atoms at indices 29 and 5, and the inserted atom must be 3.35 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O4F16\n_chemical_formula_sum \"Li8 V4 O4 F16\"\n_cell_length_a 5.048083\n_cell_length_b 7.22002559\n_cell_length_c 10.34605698\n_cell_angle_alpha 108.97466729\n_cell_angle_beta 89.78271863999998\n_cell_angle_gamma 91.13500279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49293299999999995 0.884683 0.138429 1.0000\n Li Li2 1.0 0.033202999999999996 0.85203 0.659913 1.0000\n Li Li3 1.0 0.035909 0.6286070000000001 0.31302 1.0000\n Li Li4 1.0 0.4680389999999999 0.639512 0.812956 1.0000\n Li Li5 1.0 0.476613 0.367772 0.157302 1.0000\n Li Li6 1.0 0.016277000000000003 0.38314300000000007 0.6590029999999999 1.0000\n Li Li7 1.0 0.997119 0.11624599999999999 0.36157599999999995 1.0000\n Li Li8 1.0 0.509569 0.11840799999999996 0.85406 1.0000\n V V1 1.0 0.5178989999999999 0.972779 0.499478 1.0000\n V V2 1.0 0.013094 0.034393 0.005338 1.0000\n V V3 1.0 0.535677 0.48387800000000003 0.4892409999999999 1.0000\n V V4 1.0 0.9689099999999999 0.534479 0.000602 1.0000\n O O1 1.0 0.6496539999999998 0.7549130000000002 0.499608 1.0000\n O O2 1.0 0.840478 0.750581 0.9995109999999999 1.0000\n O O3 1.0 0.153255 0.252955 0.009960999999999998 1.0000\n O O4 1.0 0.789467 0.366754 0.400624 1.0000\n F F1 1.0 0.650736 0.966211 0.322318 1.0000\n F F2 1.0 0.17675099999999994 0.878472 0.415196 1.0000\n F F3 1.0 0.8400779999999999 0.964316 0.8266229999999999 1.0000\n F F4 1.0 0.274191 0.637682 0.11731299999999999 1.0000\n F F5 1.0 0.31598 0.881046 0.914571 1.0000\n F F6 1.0 0.794682 0.525085 0.166341 1.0000\n F F7 1.0 0.227073 0.611111 0.614869 1.0000\n F F8 1.0 0.307493 0.463908 0.332023 1.0000\n F F9 1.0 0.703235 0.534972 0.67037 1.0000\n F F10 1.0 0.185291 0.4733140000000001 0.8374569999999999 1.0000\n F F11 1.0 0.6732959999999999 0.12119200000000004 0.08804699999999999 1.0000\n F F12 1.0 0.337376 0.24030800000000005 0.503038 1.0000\n F F13 1.0 0.704792 0.358324 0.894835 1.0000\n F F14 1.0 0.155327 0.034398 0.179679 1.0000\n F F15 1.0 0.8150839999999999 0.13659799999999997 0.580403 1.0000\n F F16 1.0 0.34051899999999996 0.0319289999999999 0.676298 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O4F17\n_chemical_formula_sum \"Li8 V4 O4 F17\"\n_cell_length_a 5.048083\n_cell_length_b 7.22002559\n_cell_length_c 10.34605698\n_cell_angle_alpha 108.97466729\n_cell_angle_beta 89.78271863999998\n_cell_angle_gamma 91.13500279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49293299999999995 0.884683 0.138429 1.0000\n Li Li2 1.0 0.033202999999999996 0.85203 0.659913 1.0000\n Li Li3 1.0 0.035909 0.6286070000000001 0.31302 1.0000\n Li Li4 1.0 0.4680389999999999 0.639512 0.812956 1.0000\n Li Li5 1.0 0.476613 0.367772 0.157302 1.0000\n Li Li6 1.0 0.016277000000000003 0.38314300000000007 0.6590029999999999 1.0000\n Li Li7 1.0 0.997119 0.11624599999999999 0.36157599999999995 1.0000\n Li Li8 1.0 0.509569 0.11840799999999996 0.85406 1.0000\n V V1 1.0 0.5178989999999999 0.972779 0.499478 1.0000\n V V2 1.0 0.013094 0.034393 0.005338 1.0000\n V V3 1.0 0.535677 0.48387800000000003 0.4892409999999999 1.0000\n V V4 1.0 0.9689099999999999 0.534479 0.000602 1.0000\n O O1 1.0 0.6496539999999998 0.7549130000000002 0.499608 1.0000\n O O2 1.0 0.840478 0.750581 0.9995109999999999 1.0000\n O O3 1.0 0.153255 0.252955 0.009960999999999998 1.0000\n O O4 1.0 0.789467 0.366754 0.400624 1.0000\n F F1 1.0 0.650736 0.966211 0.322318 1.0000\n F F2 1.0 0.17675099999999994 0.878472 0.415196 1.0000\n F F3 1.0 0.8400779999999999 0.964316 0.8266229999999999 1.0000\n F F4 1.0 0.274191 0.637682 0.11731299999999999 1.0000\n F F5 1.0 0.31598 0.881046 0.914571 1.0000\n F F6 1.0 0.794682 0.525085 0.166341 1.0000\n F F7 1.0 0.227073 0.611111 0.614869 1.0000\n F F8 1.0 0.307493 0.463908 0.332023 1.0000\n F F9 1.0 0.703235 0.534972 0.67037 1.0000\n F F10 1.0 0.185291 0.4733140000000001 0.8374569999999999 1.0000\n F F11 1.0 0.6732959999999999 0.12119200000000004 0.08804699999999999 1.0000\n F F12 1.0 0.337376 0.24030800000000005 0.503038 1.0000\n F F13 1.0 0.704792 0.358324 0.894835 1.0000\n F F14 1.0 0.155327 0.034398 0.179679 1.0000\n F F15 1.0 0.8150839999999999 0.13659799999999997 0.580403 1.0000\n F F16 1.0 0.34051899999999996 0.0319289999999999 0.676298 1.0000\n F F17 1.0 0.05882630000000001 0.27642703 0.5123298559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9a6a43c-72d7-4b3b-85a5-ddfe23bd1ef2", "mp_id": "mp-1219571", "action_prompt": "Insert a Ds atom in the line between atoms at indices 4 and 12, and the inserted atom must be 4.30 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg2Cr2F12\n_chemical_formula_sum \"Rb2 Mg2 Cr2 F12\"\n_cell_length_a 7.34984894\n_cell_length_b 7.34984894\n_cell_length_c 7.34984894\n_cell_angle_alpha 120.32613441\n_cell_angle_beta 120.01187209\n_cell_angle_gamma 89.70774276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.37120699999999973 0.6212070000000002 0.7499999999999998 1.0000\n Rb Rb2 1.0 0.628793 0.37879300000000005 0.24999999999999994 1.0000\n Mg Mg1 1.0 0.9999999999999998 0.9999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n F F1 1.0 0.3177639999999999 0.06776399999999998 0.24999999999999994 1.0000\n F F2 1.0 0.930047 0.6800470000000003 0.24999999999999994 1.0000\n F F3 1.0 0.32600099999999993 0.686308 0.2578639999999999 1.0000\n F F4 1.0 0.9284429999999998 0.06813600000000003 0.242136 1.0000\n F F5 1.0 0.326001 0.06813599999999992 0.639693 1.0000\n F F6 1.0 0.9284429999999998 0.686308 0.860307 1.0000\n F F7 1.0 0.682236 0.9322360000000001 0.7499999999999998 1.0000\n F F8 1.0 0.06995299999999978 0.31995300000000004 0.7499999999999998 1.0000\n F F9 1.0 0.6739989999999996 0.31369199999999997 0.7421359999999999 1.0000\n F F10 1.0 0.07155699999999991 0.9318640000000001 0.757864 1.0000\n F F11 1.0 0.6739989999999997 0.9318640000000001 0.360307 1.0000\n F F12 1.0 0.07155699999999995 0.313692 0.139693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg2Cr2F12Ds\n_chemical_formula_sum \"Rb2 Mg2 Cr2 F12 Ds1\"\n_cell_length_a 7.34984894\n_cell_length_b 7.34984894\n_cell_length_c 7.34984894\n_cell_angle_alpha 120.32613441\n_cell_angle_beta 120.01187209\n_cell_angle_gamma 89.70774276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.37120699999999973 0.6212070000000002 0.7499999999999998 1.0000\n Rb Rb2 1.0 0.628793 0.37879300000000005 0.24999999999999994 1.0000\n Mg Mg1 1.0 0.9999999999999998 0.9999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n F F1 1.0 0.3177639999999999 0.06776399999999998 0.24999999999999994 1.0000\n F F2 1.0 0.930047 0.6800470000000003 0.24999999999999994 1.0000\n F F3 1.0 0.32600099999999993 0.686308 0.2578639999999999 1.0000\n F F4 1.0 0.9284429999999998 0.06813600000000003 0.242136 1.0000\n F F5 1.0 0.326001 0.06813599999999992 0.639693 1.0000\n F F6 1.0 0.9284429999999998 0.686308 0.860307 1.0000\n F F7 1.0 0.682236 0.9322360000000001 0.7499999999999998 1.0000\n F F8 1.0 0.06995299999999978 0.31995300000000004 0.7499999999999998 1.0000\n F F9 1.0 0.6739989999999996 0.31369199999999997 0.7421359999999999 1.0000\n F F10 1.0 0.07155699999999991 0.9318640000000001 0.757864 1.0000\n F F11 1.0 0.6739989999999997 0.9318640000000001 0.360307 1.0000\n F F12 1.0 0.07155699999999995 0.313692 0.139693 1.0000\n Ds Ds1 1.0 0.48165861599999993 0.658158616 0.5294999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36519bbf-b559-4c5e-b232-fbff9f78f95a", "mp_id": "mp-685281", "action_prompt": "Insert a Pm atom in the line between atoms at indices 9 and 13, and the inserted atom must be 1.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural TiZnH12O6F6\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n", "output": "data_image0\n_chemical_formula_structural TiZnH12O6F6Pm\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6 Pm1\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n Pm Pm1 1.0 0.408161514 0.7785467779999998 0.749752194 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "046bd264-ac6d-443d-a383-7e28e4c00748", "mp_id": "mp-759040", "action_prompt": "Insert a Lv atom in the line between atoms at indices 24 and 21, and the inserted atom must be 3.31 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn4P10O30\n_chemical_formula_sum \"Li2 Mn4 P10 O30\"\n_cell_length_a 13.185954\n_cell_length_b 5.174124\n_cell_length_c 8.74285195\n_cell_angle_alpha 76.53825297\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.9026339999999999 0.8692480000000001 0.154915 1.0000\n Mn Mn2 1.0 0.597366 0.8692480000000001 0.154915 1.0000\n Mn Mn3 1.0 0.402634 0.13075199999999998 0.845085 1.0000\n Mn Mn4 1.0 0.097366 0.13075199999999998 0.845085 1.0000\n P P1 1.0 0.36146599999999995 0.9716760000000004 0.500406 1.0000\n P P2 1.0 0.138534 0.9716760000000004 0.500406 1.0000\n P P3 1.0 0.92962 0.6568040000000003 0.812621 1.0000\n P P4 1.0 0.57038 0.6568040000000003 0.812621 1.0000\n P P5 1.0 0.25 0.559345 0.9806539999999999 1.0000\n P P6 1.0 0.75 0.4406550000000001 0.019346 1.0000\n P P7 1.0 0.42961999999999995 0.34319599999999995 0.187379 1.0000\n P P8 1.0 0.07038 0.34319599999999995 0.187379 1.0000\n P P9 1.0 0.638534 0.02832399999999999 0.499594 1.0000\n P P10 1.0 0.861466 0.02832399999999999 0.499594 1.0000\n O O1 1.0 0.75 0.9536459999999999 0.453589 1.0000\n O O2 1.0 0.963748 0.8337320000000001 0.920086 1.0000\n O O3 1.0 0.536252 0.8337320000000001 0.920086 1.0000\n O O4 1.0 0.25 0.8336510000000003 0.874672 1.0000\n O O5 1.0 0.866082 0.8253679999999999 0.672769 1.0000\n O O6 1.0 0.6339179999999999 0.8253679999999999 0.672769 1.0000\n O O7 1.0 0.572544 0.919123 0.386839 1.0000\n O O8 1.0 0.927456 0.919123 0.386839 1.0000\n O O9 1.0 0.370939 0.693257 0.48557399999999995 1.0000\n O O10 1.0 0.129061 0.693257 0.48557399999999995 1.0000\n O O11 1.0 0.8450419999999997 0.45215400000000006 0.904131 1.0000\n O O12 1.0 0.654958 0.45215400000000006 0.904131 1.0000\n O O13 1.0 0.008539 0.4895499999999999 0.758308 1.0000\n O O14 1.0 0.491461 0.4895499999999999 0.758308 1.0000\n O O15 1.0 0.75 0.68074 0.092045 1.0000\n O O16 1.0 0.25 0.31926 0.907955 1.0000\n O O17 1.0 0.508539 0.51045 0.24169199999999996 1.0000\n O O18 1.0 0.9914609999999999 0.51045 0.24169199999999996 1.0000\n O O19 1.0 0.34504199999999996 0.547846 0.095869 1.0000\n O O20 1.0 0.154958 0.547846 0.095869 1.0000\n O O21 1.0 0.8709389999999999 0.30674299999999993 0.514426 1.0000\n O O22 1.0 0.629061 0.30674299999999993 0.514426 1.0000\n O O23 1.0 0.427456 0.08087699999999998 0.613161 1.0000\n O O24 1.0 0.072544 0.08087699999999998 0.613161 1.0000\n O O25 1.0 0.36608199999999996 0.17463199999999998 0.327231 1.0000\n O O26 1.0 0.133918 0.17463199999999998 0.327231 1.0000\n O O27 1.0 0.75 0.166349 0.125328 1.0000\n O O28 1.0 0.463748 0.16626800000000005 0.079914 1.0000\n O O29 1.0 0.036252 0.16626800000000005 0.079914 1.0000\n O O30 1.0 0.25 0.04635400000000002 0.546411 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn4P10O30Lv\n_chemical_formula_sum \"Li2 Mn4 P10 O30 Lv1\"\n_cell_length_a 13.185954\n_cell_length_b 5.174124\n_cell_length_c 8.74285195\n_cell_angle_alpha 76.53825297\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.9026339999999999 0.8692480000000001 0.154915 1.0000\n Mn Mn2 1.0 0.597366 0.8692480000000001 0.154915 1.0000\n Mn Mn3 1.0 0.402634 0.13075199999999998 0.845085 1.0000\n Mn Mn4 1.0 0.097366 0.13075199999999998 0.845085 1.0000\n P P1 1.0 0.36146599999999995 0.9716760000000004 0.500406 1.0000\n P P2 1.0 0.138534 0.9716760000000004 0.500406 1.0000\n P P3 1.0 0.92962 0.6568040000000003 0.812621 1.0000\n P P4 1.0 0.57038 0.6568040000000003 0.812621 1.0000\n P P5 1.0 0.25 0.559345 0.9806539999999999 1.0000\n P P6 1.0 0.75 0.4406550000000001 0.019346 1.0000\n P P7 1.0 0.42961999999999995 0.34319599999999995 0.187379 1.0000\n P P8 1.0 0.07038 0.34319599999999995 0.187379 1.0000\n P P9 1.0 0.638534 0.02832399999999999 0.499594 1.0000\n P P10 1.0 0.861466 0.02832399999999999 0.499594 1.0000\n O O1 1.0 0.75 0.9536459999999999 0.453589 1.0000\n O O2 1.0 0.963748 0.8337320000000001 0.920086 1.0000\n O O3 1.0 0.536252 0.8337320000000001 0.920086 1.0000\n O O4 1.0 0.25 0.8336510000000003 0.874672 1.0000\n O O5 1.0 0.866082 0.8253679999999999 0.672769 1.0000\n O O6 1.0 0.6339179999999999 0.8253679999999999 0.672769 1.0000\n O O7 1.0 0.572544 0.919123 0.386839 1.0000\n O O8 1.0 0.927456 0.919123 0.386839 1.0000\n O O9 1.0 0.370939 0.693257 0.48557399999999995 1.0000\n O O10 1.0 0.129061 0.693257 0.48557399999999995 1.0000\n O O11 1.0 0.8450419999999997 0.45215400000000006 0.904131 1.0000\n O O12 1.0 0.654958 0.45215400000000006 0.904131 1.0000\n O O13 1.0 0.008539 0.4895499999999999 0.758308 1.0000\n O O14 1.0 0.491461 0.4895499999999999 0.758308 1.0000\n O O15 1.0 0.75 0.68074 0.092045 1.0000\n O O16 1.0 0.25 0.31926 0.907955 1.0000\n O O17 1.0 0.508539 0.51045 0.24169199999999996 1.0000\n O O18 1.0 0.9914609999999999 0.51045 0.24169199999999996 1.0000\n O O19 1.0 0.34504199999999996 0.547846 0.095869 1.0000\n O O20 1.0 0.154958 0.547846 0.095869 1.0000\n O O21 1.0 0.8709389999999999 0.30674299999999993 0.514426 1.0000\n O O22 1.0 0.629061 0.30674299999999993 0.514426 1.0000\n O O23 1.0 0.427456 0.08087699999999998 0.613161 1.0000\n O O24 1.0 0.072544 0.08087699999999998 0.613161 1.0000\n O O25 1.0 0.36608199999999996 0.17463199999999998 0.327231 1.0000\n O O26 1.0 0.133918 0.17463199999999998 0.327231 1.0000\n O O27 1.0 0.75 0.166349 0.125328 1.0000\n O O28 1.0 0.463748 0.16626800000000005 0.079914 1.0000\n O O29 1.0 0.036252 0.16626800000000005 0.079914 1.0000\n O O30 1.0 0.25 0.04635400000000002 0.546411 1.0000\n Lv Lv1 1.0 0.590526465 0.803569685 0.641881825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "571c401e-6585-437c-ba21-3da15d38e74d", "mp_id": "mp-510056", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 7, and the inserted atom must be 4.13 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaV4Cu3O12\n_chemical_formula_sum \"Ca1 V4 Cu3 O12\"\n_cell_length_a 6.41600809\n_cell_length_b 6.41600809\n_cell_length_c 6.41600809\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.17961199999999994 0.877364 0.6977519999999999 1.0000\n O O2 1.0 0.17961200000000002 0.481859 0.302248 1.0000\n O O3 1.0 0.8203879999999998 0.5181409999999996 0.6977519999999999 1.0000\n O O4 1.0 0.302248 0.1796119999999999 0.48185899999999987 1.0000\n O O5 1.0 0.8773640000000004 0.6977520000000001 0.179612 1.0000\n O O6 1.0 0.12263600000000004 0.30224799999999985 0.820388 1.0000\n O O7 1.0 0.3022480000000001 0.820388 0.122636 1.0000\n O O8 1.0 0.481859 0.302248 0.179612 1.0000\n O O9 1.0 0.820388 0.122636 0.302248 1.0000\n O O10 1.0 0.697752 0.1796120000000001 0.877364 1.0000\n O O11 1.0 0.697752 0.820388 0.518141 1.0000\n O O12 1.0 0.5181410000000002 0.6977520000000001 0.820388 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaV4Cu3O12La\n_chemical_formula_sum \"Ca1 V4 Cu3 O12 La1\"\n_cell_length_a 6.41600809\n_cell_length_b 6.41600809\n_cell_length_c 6.41600809\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.17961199999999994 0.877364 0.6977519999999999 1.0000\n O O2 1.0 0.17961200000000002 0.481859 0.302248 1.0000\n O O3 1.0 0.8203879999999998 0.5181409999999996 0.6977519999999999 1.0000\n O O4 1.0 0.302248 0.1796119999999999 0.48185899999999987 1.0000\n O O5 1.0 0.8773640000000004 0.6977520000000001 0.179612 1.0000\n O O6 1.0 0.12263600000000004 0.30224799999999985 0.820388 1.0000\n O O7 1.0 0.3022480000000001 0.820388 0.122636 1.0000\n O O8 1.0 0.481859 0.302248 0.179612 1.0000\n O O9 1.0 0.820388 0.122636 0.302248 1.0000\n O O10 1.0 0.697752 0.1796120000000001 0.877364 1.0000\n O O11 1.0 0.697752 0.820388 0.518141 1.0000\n O O12 1.0 0.5181410000000002 0.6977520000000001 0.820388 1.0000\n La La1 1.0 0.10599999999999996 0.39399999999999996 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5170d91c-77cd-4660-8fdf-d9b15107c186", "mp_id": "mp-556233", "action_prompt": "Insert a Pt atom in the line between atoms at indices 2 and 3, and the inserted atom must be 3.67 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KAs4ClO6\n_chemical_formula_sum \"K1 As4 Cl1 O6\"\n_cell_length_a 5.25328503\n_cell_length_b 5.25328503\n_cell_length_c 8.94578662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001252000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.79555371 1.0000\n As As2 1.0 0.666667 0.333333 0.79555371 1.0000\n As As3 1.0 0.666667 0.333333 0.20444628999999995 1.0000\n As As4 1.0 0.333333 0.666667 0.20444628999999995 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.68584998 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.31415002 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.68584998 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.68584998 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.31415002 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.31415002 1.0000\n", "output": "data_image0\n_chemical_formula_structural KAs4ClO6Pt\n_chemical_formula_sum \"K1 As4 Cl1 O6 Pt1\"\n_cell_length_a 5.25328503\n_cell_length_b 5.25328503\n_cell_length_c 8.94578662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001252000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.79555371 1.0000\n As As2 1.0 0.666667 0.333333 0.79555371 1.0000\n As As3 1.0 0.666667 0.333333 0.20444628999999995 1.0000\n As As4 1.0 0.333333 0.666667 0.20444628999999995 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.4999999999999999 0.0 0.68584998 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.31415002 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.68584998 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.68584998 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.31415002 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.31415002 1.0000\n Pt Pt1 1.0 0.666667 0.333333 0.38532516051999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba5b1662-7461-4a82-bbec-c3250a1fdeed", "mp_id": "mp-753289", "action_prompt": "Insert a Sc atom in the line between atoms at indices 12 and 23, and the inserted atom must be 5.58 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4F20\n_chemical_formula_sum \"Li4 V4 F20\"\n_cell_length_a 5.277474\n_cell_length_b 6.019728\n_cell_length_c 12.778571\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010969 0.634484 0.645484 1.0000\n Li Li2 1.0 0.510969 0.865516 0.354516 1.0000\n Li Li3 1.0 0.48903100000000005 0.365516 0.14548399999999997 1.0000\n Li Li4 1.0 0.989031 0.134484 0.8545159999999998 1.0000\n V V1 1.0 0.325305 0.121392 0.5897789999999999 1.0000\n V V2 1.0 0.825305 0.378608 0.41022099999999995 1.0000\n V V3 1.0 0.174695 0.878608 0.08977899999999996 1.0000\n V V4 1.0 0.674695 0.621392 0.9102209999999998 1.0000\n F F1 1.0 0.594218 0.080978 0.6720439999999996 1.0000\n F F2 1.0 0.129443 0.92437 0.6694859999999998 1.0000\n F F3 1.0 0.180947 0.358543 0.6590249999999999 1.0000\n F F4 1.0 0.533924 0.334856 0.508996 1.0000\n F F5 1.0 0.419905 0.894557 0.4983219999999999 1.0000\n F F6 1.0 0.9199050000000001 0.605443 0.501678 1.0000\n F F7 1.0 0.033924 0.165144 0.4910039999999999 1.0000\n F F8 1.0 0.680947 0.141457 0.3409749999999999 1.0000\n F F9 1.0 0.629443 0.57563 0.330514 1.0000\n F F10 1.0 0.094218 0.419022 0.327956 1.0000\n F F11 1.0 0.905782 0.9190219999999999 0.172044 1.0000\n F F12 1.0 0.370557 0.07563 0.169486 1.0000\n F F13 1.0 0.319053 0.641457 0.15902499999999994 1.0000\n F F14 1.0 0.966076 0.665144 0.008995999999999999 1.0000\n F F15 1.0 0.080095 0.105443 0.9983219999999997 1.0000\n F F16 1.0 0.580095 0.394557 0.0016779999999999994 1.0000\n F F17 1.0 0.46607599999999993 0.834856 0.991004 1.0000\n F F18 1.0 0.8190529999999999 0.858543 0.840975 1.0000\n F F19 1.0 0.870557 0.42436999999999997 0.830514 1.0000\n F F20 1.0 0.405782 0.580978 0.8279559999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4F20Sc\n_chemical_formula_sum \"Li4 V4 F20 Sc1\"\n_cell_length_a 5.277474\n_cell_length_b 6.019728\n_cell_length_c 12.778571\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010969 0.634484 0.645484 1.0000\n Li Li2 1.0 0.510969 0.865516 0.354516 1.0000\n Li Li3 1.0 0.48903100000000005 0.365516 0.14548399999999997 1.0000\n Li Li4 1.0 0.989031 0.134484 0.8545159999999998 1.0000\n V V1 1.0 0.325305 0.121392 0.5897789999999999 1.0000\n V V2 1.0 0.825305 0.378608 0.41022099999999995 1.0000\n V V3 1.0 0.174695 0.878608 0.08977899999999996 1.0000\n V V4 1.0 0.674695 0.621392 0.9102209999999998 1.0000\n F F1 1.0 0.594218 0.080978 0.6720439999999996 1.0000\n F F2 1.0 0.129443 0.92437 0.6694859999999998 1.0000\n F F3 1.0 0.180947 0.358543 0.6590249999999999 1.0000\n F F4 1.0 0.533924 0.334856 0.508996 1.0000\n F F5 1.0 0.419905 0.894557 0.4983219999999999 1.0000\n F F6 1.0 0.9199050000000001 0.605443 0.501678 1.0000\n F F7 1.0 0.033924 0.165144 0.4910039999999999 1.0000\n F F8 1.0 0.680947 0.141457 0.3409749999999999 1.0000\n F F9 1.0 0.629443 0.57563 0.330514 1.0000\n F F10 1.0 0.094218 0.419022 0.327956 1.0000\n F F11 1.0 0.905782 0.9190219999999999 0.172044 1.0000\n F F12 1.0 0.370557 0.07563 0.169486 1.0000\n F F13 1.0 0.319053 0.641457 0.15902499999999994 1.0000\n F F14 1.0 0.966076 0.665144 0.008995999999999999 1.0000\n F F15 1.0 0.080095 0.105443 0.9983219999999997 1.0000\n F F16 1.0 0.580095 0.394557 0.0016779999999999994 1.0000\n F F17 1.0 0.46607599999999993 0.834856 0.991004 1.0000\n F F18 1.0 0.8190529999999999 0.858543 0.840975 1.0000\n F F19 1.0 0.870557 0.42436999999999997 0.830514 1.0000\n F F20 1.0 0.405782 0.580978 0.8279559999999997 1.0000\n Sc Sc1 1.0 0.54629491 0.500057 0.10646988399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee09e50a-fd9e-4f5f-b206-1b61f74cbbd7", "mp_id": "mp-18612", "action_prompt": "Insert a Ba atom in the line between atoms at indices 14 and 22, and the inserted atom must be 4.47 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Mo4S16\n_chemical_formula_sum \"Rb8 Mo4 S16\"\n_cell_length_a 7.06149462\n_cell_length_b 9.76420902\n_cell_length_c 12.53190343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.46177733000000004 0.33201195 1.0000\n Rb Rb2 1.0 0.25 0.3456509400000001 0.10516604 1.0000\n Rb Rb3 1.0 0.75 0.65434906 0.89483396 1.0000\n Rb Rb4 1.0 0.25 0.84565094 0.39483396 1.0000\n Rb Rb5 1.0 0.25 0.03822267 0.83201195 1.0000\n Rb Rb6 1.0 0.75 0.9617773300000001 0.16798805 1.0000\n Rb Rb7 1.0 0.75 0.15434906 0.60516604 1.0000\n Rb Rb8 1.0 0.25 0.53822267 0.6679880499999999 1.0000\n Mo Mo1 1.0 0.75 0.74564997 0.57337864 1.0000\n Mo Mo2 1.0 0.25 0.25435003 0.42662135999999995 1.0000\n Mo Mo3 1.0 0.75 0.24564997 0.92662136 1.0000\n Mo Mo4 1.0 0.25 0.75435003 0.07337864 1.0000\n S S1 1.0 0.50031614 0.16062992 0.35555969 1.0000\n S S2 1.0 0.99968386 0.16062992 0.35555969 1.0000\n S S3 1.0 0.49968386 0.83937008 0.64444031 1.0000\n S S4 1.0 0.50031614 0.66062992 0.14444031 1.0000\n S S5 1.0 0.25 0.9754664900000001 0.10533013 1.0000\n S S6 1.0 0.75 0.02453351 0.89466987 1.0000\n S S7 1.0 0.25 0.4754664900000001 0.39466987 1.0000\n S S8 1.0 0.75 0.52453351 0.60533013 1.0000\n S S9 1.0 0.25 0.7131932900000001 0.9018496099999999 1.0000\n S S10 1.0 0.75 0.28680671 0.09815039 1.0000\n S S11 1.0 0.25 0.21319329000000004 0.59815039 1.0000\n S S12 1.0 0.00031614 0.83937008 0.64444031 1.0000\n S S13 1.0 0.99968386 0.66062992 0.14444031 1.0000\n S S14 1.0 0.49968386 0.33937008000000013 0.8555596899999999 1.0000\n S S15 1.0 0.75 0.78680671 0.40184960999999997 1.0000\n S S16 1.0 0.00031614 0.33937008000000013 0.8555596899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Mo4S16Ba\n_chemical_formula_sum \"Rb8 Mo4 S16 Ba1\"\n_cell_length_a 7.06149462\n_cell_length_b 9.76420902\n_cell_length_c 12.53190343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.46177733000000004 0.33201195 1.0000\n Rb Rb2 1.0 0.25 0.3456509400000001 0.10516604 1.0000\n Rb Rb3 1.0 0.75 0.65434906 0.89483396 1.0000\n Rb Rb4 1.0 0.25 0.84565094 0.39483396 1.0000\n Rb Rb5 1.0 0.25 0.03822267 0.83201195 1.0000\n Rb Rb6 1.0 0.75 0.9617773300000001 0.16798805 1.0000\n Rb Rb7 1.0 0.75 0.15434906 0.60516604 1.0000\n Rb Rb8 1.0 0.25 0.53822267 0.6679880499999999 1.0000\n Mo Mo1 1.0 0.75 0.74564997 0.57337864 1.0000\n Mo Mo2 1.0 0.25 0.25435003 0.42662135999999995 1.0000\n Mo Mo3 1.0 0.75 0.24564997 0.92662136 1.0000\n Mo Mo4 1.0 0.25 0.75435003 0.07337864 1.0000\n S S1 1.0 0.50031614 0.16062992 0.35555969 1.0000\n S S2 1.0 0.99968386 0.16062992 0.35555969 1.0000\n S S3 1.0 0.49968386 0.83937008 0.64444031 1.0000\n S S4 1.0 0.50031614 0.66062992 0.14444031 1.0000\n S S5 1.0 0.25 0.9754664900000001 0.10533013 1.0000\n S S6 1.0 0.75 0.02453351 0.89466987 1.0000\n S S7 1.0 0.25 0.4754664900000001 0.39466987 1.0000\n S S8 1.0 0.75 0.52453351 0.60533013 1.0000\n S S9 1.0 0.25 0.7131932900000001 0.9018496099999999 1.0000\n S S10 1.0 0.75 0.28680671 0.09815039 1.0000\n S S11 1.0 0.25 0.21319329000000004 0.59815039 1.0000\n S S12 1.0 0.00031614 0.83937008 0.64444031 1.0000\n S S13 1.0 0.99968386 0.66062992 0.14444031 1.0000\n S S14 1.0 0.49968386 0.33937008000000013 0.8555596899999999 1.0000\n S S15 1.0 0.75 0.78680671 0.40184960999999997 1.0000\n S S16 1.0 0.00031614 0.33937008000000013 0.8555596899999999 1.0000\n Ba Ba1 1.0 0.32490515799999997 0.40104632700000004 0.612037366 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8b2860b-9265-4e57-a70b-1d5346df73d5", "mp_id": "mp-27623", "action_prompt": "Insert a Lv atom in the line between atoms at indices 9 and 30, and the inserted atom must be 2.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na24Pb4O16\n_chemical_formula_sum \"Na24 Pb4 O16\"\n_cell_length_a 9.78566964\n_cell_length_b 9.785669640000002\n_cell_length_c 9.78566964\n_cell_angle_alpha 109.47122062999999\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46751900000000013 0.7427579999999999 0.467519 1.0000\n Na Na2 1.0 0.724761 0.724761 0.257242 1.0000\n Na Na3 1.0 0.23383999999999996 0.4535739999999999 0.453574 1.0000\n Na Na4 1.0 0.257242 0.724761 0.724761 1.0000\n Na Na5 1.0 0.7802660000000002 0.0 0.546426 1.0000\n Na Na6 1.0 0.532481 0.0 0.275239 1.0000\n Na Na7 1.0 0.45357400000000003 0.4535739999999999 0.23384 1.0000\n Na Na8 1.0 0.76616 0.21973399999999998 0.219734 1.0000\n Na Na9 1.0 0.546426 0.0 0.780266 1.0000\n Na Na10 1.0 0.45357400000000003 0.23384 0.453574 1.0000\n Na Na11 1.0 0.7247610000000002 0.257242 0.724761 1.0000\n Na Na12 1.0 0.0 0.780266 0.546426 1.0000\n Na Na13 1.0 0.742758 0.46751899999999996 0.467519 1.0000\n Na Na14 1.0 0.46751900000000013 0.46751899999999996 0.742758 1.0000\n Na Na15 1.0 0.9999999999999998 0.2752389999999998 0.5324809999999996 1.0000\n Na Na16 1.0 0.532481 0.275239 0.0 1.0000\n Na Na17 1.0 0.275239 0.532481 0.0 1.0000\n Na Na18 1.0 0.546426 0.780266 0.0 1.0000\n Na Na19 1.0 0.219734 0.76616 0.219734 1.0000\n Na Na20 1.0 0.2752389999999998 0.9999999999999996 0.5324809999999996 1.0000\n Na Na21 1.0 0.219734 0.21973399999999998 0.76616 1.0000\n Na Na22 1.0 0.0 0.546426 0.780266 1.0000\n Na Na23 1.0 0.7802660000000002 0.546426 0.0 1.0000\n Na Na24 1.0 2.2690793077399588e-17 0.532481 0.275239 1.0000\n Pb Pb1 1.0 0.0 0.0 0.253929 1.0000\n Pb Pb2 1.0 5.672698269349896e-17 0.25392899999999996 0.0 1.0000\n Pb Pb3 1.0 0.7460710000000002 0.746071 0.746071 1.0000\n Pb Pb4 1.0 0.253929 0.0 0.0 1.0000\n O O1 1.0 0.0 0.768841 0.286469 1.0000\n O O2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O3 1.0 7.941777577089857e-17 0.286469 0.768841 1.0000\n O O4 1.0 0.23115900000000003 0.23115899999999998 0.517628 1.0000\n O O5 1.0 0.7135310000000001 0.7135309999999997 0.48237199999999986 1.0000\n O O6 1.0 0.7688410000000001 0.286469 0.0 1.0000\n O O7 1.0 0.7688410000000001 0.0 0.286469 1.0000\n O O8 1.0 0.23115900000000003 0.5176279999999999 0.231159 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.5176280000000001 0.23115899999999998 0.231159 1.0000\n O O11 1.0 0.48237199999999975 0.7135309999999996 0.7135309999999997 1.0000\n O O12 1.0 0.286469 0.768841 0.0 1.0000\n O O13 1.0 0.286469 0.0 0.768841 1.0000\n O O14 1.0 0.0 0.0 0.0 1.0000\n O O15 1.0 0.7135309999999999 0.48237199999999997 0.7135309999999997 1.0000\n O O16 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na24Pb4O16Lv\n_chemical_formula_sum \"Na24 Pb4 O16 Lv1\"\n_cell_length_a 9.78566964\n_cell_length_b 9.785669640000002\n_cell_length_c 9.78566964\n_cell_angle_alpha 109.47122062999999\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.46751900000000013 0.7427579999999999 0.467519 1.0000\n Na Na2 1.0 0.724761 0.724761 0.257242 1.0000\n Na Na3 1.0 0.23383999999999996 0.4535739999999999 0.453574 1.0000\n Na Na4 1.0 0.257242 0.724761 0.724761 1.0000\n Na Na5 1.0 0.7802660000000002 0.0 0.546426 1.0000\n Na Na6 1.0 0.532481 0.0 0.275239 1.0000\n Na Na7 1.0 0.45357400000000003 0.4535739999999999 0.23384 1.0000\n Na Na8 1.0 0.76616 0.21973399999999998 0.219734 1.0000\n Na Na9 1.0 0.546426 0.0 0.780266 1.0000\n Na Na10 1.0 0.45357400000000003 0.23384 0.453574 1.0000\n Na Na11 1.0 0.7247610000000002 0.257242 0.724761 1.0000\n Na Na12 1.0 0.0 0.780266 0.546426 1.0000\n Na Na13 1.0 0.742758 0.46751899999999996 0.467519 1.0000\n Na Na14 1.0 0.46751900000000013 0.46751899999999996 0.742758 1.0000\n Na Na15 1.0 0.9999999999999998 0.2752389999999998 0.5324809999999996 1.0000\n Na Na16 1.0 0.532481 0.275239 0.0 1.0000\n Na Na17 1.0 0.275239 0.532481 0.0 1.0000\n Na Na18 1.0 0.546426 0.780266 0.0 1.0000\n Na Na19 1.0 0.219734 0.76616 0.219734 1.0000\n Na Na20 1.0 0.2752389999999998 0.9999999999999996 0.5324809999999996 1.0000\n Na Na21 1.0 0.219734 0.21973399999999998 0.76616 1.0000\n Na Na22 1.0 0.0 0.546426 0.780266 1.0000\n Na Na23 1.0 0.7802660000000002 0.546426 0.0 1.0000\n Na Na24 1.0 2.2690793077399588e-17 0.532481 0.275239 1.0000\n Pb Pb1 1.0 0.0 0.0 0.253929 1.0000\n Pb Pb2 1.0 5.672698269349896e-17 0.25392899999999996 0.0 1.0000\n Pb Pb3 1.0 0.7460710000000002 0.746071 0.746071 1.0000\n Pb Pb4 1.0 0.253929 0.0 0.0 1.0000\n O O1 1.0 0.0 0.768841 0.286469 1.0000\n O O2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n O O3 1.0 7.941777577089857e-17 0.286469 0.768841 1.0000\n O O4 1.0 0.23115900000000003 0.23115899999999998 0.517628 1.0000\n O O5 1.0 0.7135310000000001 0.7135309999999997 0.48237199999999986 1.0000\n O O6 1.0 0.7688410000000001 0.286469 0.0 1.0000\n O O7 1.0 0.7688410000000001 0.0 0.286469 1.0000\n O O8 1.0 0.23115900000000003 0.5176279999999999 0.231159 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.5176280000000001 0.23115899999999998 0.231159 1.0000\n O O11 1.0 0.48237199999999975 0.7135309999999996 0.7135309999999997 1.0000\n O O12 1.0 0.286469 0.768841 0.0 1.0000\n O O13 1.0 0.286469 0.0 0.768841 1.0000\n O O14 1.0 0.0 0.0 0.0 1.0000\n O O15 1.0 0.7135309999999999 0.48237199999999997 0.7135309999999997 1.0000\n O O16 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Lv Lv1 1.0 0.2925552300000001 0.25252329500000004 0.565493785 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0be861c6-16ff-4bf5-887b-0f85847b149e", "mp_id": "mp-1226129", "action_prompt": "Insert a Cs atom in the line between atoms at indices 13 and 6, and the inserted atom must be 3.36 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Ga4Ge8\n_chemical_formula_sum \"Eu2 Ga4 Ge8\"\n_cell_length_a 5.9707076\n_cell_length_b 5.9707076\n_cell_length_c 13.026865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 136.87322931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7922640000000002 0.207736 0.25 1.0000\n Eu Eu2 1.0 0.20773600000000003 0.792264 0.75 1.0000\n Ga Ga1 1.0 0.06305800000000004 0.936942 0.15442100000000006 1.0000\n Ga Ga2 1.0 0.9369420000000002 0.063058 0.845579 1.0000\n Ga Ga3 1.0 0.06305800000000004 0.936942 0.345579 1.0000\n Ga Ga4 1.0 0.9369420000000002 0.063058 0.6544210000000004 1.0000\n Ge Ge1 1.0 0.251956 0.748044 0.04984300000000001 1.0000\n Ge Ge2 1.0 0.7480440000000003 0.2519560000000001 0.950157 1.0000\n Ge Ge3 1.0 0.251956 0.748044 0.45015700000000014 1.0000\n Ge Ge4 1.0 0.7480440000000003 0.2519560000000001 0.549843 1.0000\n Ge Ge5 1.0 0.4740700000000001 0.52593 0.09459500000000003 1.0000\n Ge Ge6 1.0 0.52593 0.47407 0.9054050000000003 1.0000\n Ge Ge7 1.0 0.4740700000000001 0.52593 0.4054050000000001 1.0000\n Ge Ge8 1.0 0.52593 0.47407 0.594595 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Ga4Ge8Cs\n_chemical_formula_sum \"Eu2 Ga4 Ge8 Cs1\"\n_cell_length_a 5.9707076\n_cell_length_b 5.9707076\n_cell_length_c 13.026865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 136.87322931\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7922640000000002 0.207736 0.25 1.0000\n Eu Eu2 1.0 0.20773600000000003 0.792264 0.75 1.0000\n Ga Ga1 1.0 0.06305800000000004 0.936942 0.15442100000000006 1.0000\n Ga Ga2 1.0 0.9369420000000002 0.063058 0.845579 1.0000\n Ga Ga3 1.0 0.06305800000000004 0.936942 0.345579 1.0000\n Ga Ga4 1.0 0.9369420000000002 0.063058 0.6544210000000004 1.0000\n Ge Ge1 1.0 0.251956 0.748044 0.04984300000000001 1.0000\n Ge Ge2 1.0 0.7480440000000003 0.2519560000000001 0.950157 1.0000\n Ge Ge3 1.0 0.251956 0.748044 0.45015700000000014 1.0000\n Ge Ge4 1.0 0.7480440000000003 0.2519560000000001 0.549843 1.0000\n Ge Ge5 1.0 0.4740700000000001 0.52593 0.09459500000000003 1.0000\n Ge Ge6 1.0 0.52593 0.47407 0.9054050000000003 1.0000\n Ge Ge7 1.0 0.4740700000000001 0.52593 0.4054050000000001 1.0000\n Ge Ge8 1.0 0.52593 0.47407 0.594595 1.0000\n Cs Cs1 1.0 0.4067513100000001 0.59324869 0.35762787999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f7394db-6603-452f-8065-fad2f45f2f5c", "mp_id": "mp-557908", "action_prompt": "Insert a Mg atom in the line between atoms at indices 15 and 25, and the inserted atom must be 0.38 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural As2H10C2O2F12\n_chemical_formula_sum \"As2 H10 C2 O2 F12\"\n_cell_length_a 7.184076\n_cell_length_b 5.027073\n_cell_length_c 8.786539\n_cell_angle_alpha 82.24691323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.25 0.06579599999999998 0.702418 1.0000\n As As2 1.0 0.75 0.934204 0.297582 1.0000\n H H1 1.0 0.6247260000000003 0.436188 0.905783 1.0000\n H H2 1.0 0.633822 0.3890530000000001 0.644069 1.0000\n H H3 1.0 0.866178 0.3890530000000001 0.644069 1.0000\n H H4 1.0 0.13382200000000002 0.610947 0.355931 1.0000\n H H5 1.0 0.25 0.8661810000000001 0.12227599999999998 1.0000\n H H6 1.0 0.36617800000000017 0.610947 0.355931 1.0000\n H H7 1.0 0.8752740000000003 0.436188 0.905783 1.0000\n H H8 1.0 0.12472600000000003 0.563812 0.094217 1.0000\n H H9 1.0 0.75 0.133819 0.877724 1.0000\n H H10 1.0 0.37527400000000005 0.563812 0.094217 1.0000\n C C1 1.0 0.25 0.646584 0.139912 1.0000\n C C2 1.0 0.75 0.353416 0.860088 1.0000\n O O1 1.0 0.75 0.45025400000000004 0.693201 1.0000\n O O2 1.0 0.25 0.549746 0.306799 1.0000\n F F1 1.0 0.25 0.915159 0.5330960000000001 1.0000\n F F2 1.0 0.427895 0.8499650000000001 0.782398 1.0000\n F F3 1.0 0.25 0.2327679999999999 0.8666230000000003 1.0000\n F F4 1.0 0.9278950000000001 0.150035 0.217602 1.0000\n F F5 1.0 0.57784 0.6980080000000001 0.384441 1.0000\n F F6 1.0 0.75 0.084841 0.46690399999999993 1.0000\n F F7 1.0 0.42216 0.301992 0.615559 1.0000\n F F8 1.0 0.75 0.7672319999999999 0.13337700000000002 1.0000\n F F9 1.0 0.572105 0.150035 0.217602 1.0000\n F F10 1.0 0.07784000000000002 0.301992 0.615559 1.0000\n F F11 1.0 0.072105 0.8499650000000001 0.782398 1.0000\n F F12 1.0 0.92216 0.6980080000000001 0.384441 1.0000\n", "output": "data_image0\n_chemical_formula_structural As2H10C2O2F12Mg\n_chemical_formula_sum \"As2 H10 C2 O2 F12 Mg1\"\n_cell_length_a 7.184076\n_cell_length_b 5.027073\n_cell_length_c 8.786539\n_cell_angle_alpha 82.24691323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.25 0.06579599999999998 0.702418 1.0000\n As As2 1.0 0.75 0.934204 0.297582 1.0000\n H H1 1.0 0.6247260000000003 0.436188 0.905783 1.0000\n H H2 1.0 0.633822 0.3890530000000001 0.644069 1.0000\n H H3 1.0 0.866178 0.3890530000000001 0.644069 1.0000\n H H4 1.0 0.13382200000000002 0.610947 0.355931 1.0000\n H H5 1.0 0.25 0.8661810000000001 0.12227599999999998 1.0000\n H H6 1.0 0.36617800000000017 0.610947 0.355931 1.0000\n H H7 1.0 0.8752740000000003 0.436188 0.905783 1.0000\n H H8 1.0 0.12472600000000003 0.563812 0.094217 1.0000\n H H9 1.0 0.75 0.133819 0.877724 1.0000\n H H10 1.0 0.37527400000000005 0.563812 0.094217 1.0000\n C C1 1.0 0.25 0.646584 0.139912 1.0000\n C C2 1.0 0.75 0.353416 0.860088 1.0000\n O O1 1.0 0.75 0.45025400000000004 0.693201 1.0000\n O O2 1.0 0.25 0.549746 0.306799 1.0000\n F F1 1.0 0.25 0.915159 0.5330960000000001 1.0000\n F F2 1.0 0.427895 0.8499650000000001 0.782398 1.0000\n F F3 1.0 0.25 0.2327679999999999 0.8666230000000003 1.0000\n F F4 1.0 0.9278950000000001 0.150035 0.217602 1.0000\n F F5 1.0 0.57784 0.6980080000000001 0.384441 1.0000\n F F6 1.0 0.75 0.084841 0.46690399999999993 1.0000\n F F7 1.0 0.42216 0.301992 0.615559 1.0000\n F F8 1.0 0.75 0.7672319999999999 0.13337700000000002 1.0000\n F F9 1.0 0.572105 0.150035 0.217602 1.0000\n F F10 1.0 0.07784000000000002 0.301992 0.615559 1.0000\n F F11 1.0 0.072105 0.8499650000000001 0.782398 1.0000\n F F12 1.0 0.92216 0.6980080000000001 0.384441 1.0000\n Mg Mg1 1.0 0.22882432 0.5192722579999999 0.34477648 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3cdccb5e-a5c8-4e84-90bf-84acff3758eb", "mp_id": "mp-20673", "action_prompt": "Insert a Rh atom in the line between atoms at indices 5 and 9, and the inserted atom must be 1.97 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6Ge6\n_chemical_formula_sum \"Mg1 Fe6 Ge6\"\n_cell_length_a 5.04725081\n_cell_length_b 5.04725561\n_cell_length_c 8.18325318\n_cell_angle_alpha 90.00000679000001\n_cell_angle_beta 89.99998393\n_cell_angle_gamma 119.99769413000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9999999200000002 1.7999999999999997e-07 0.9999851700000001 1.0000\n Fe Fe1 1.0 0.4999999599999999 5e-08 0.24903494000000004 1.0000\n Fe Fe2 1.0 0.5000006 0.49999992 0.24903550999999996 1.0000\n Fe Fe3 1.0 0.9999998299999999 0.49999981 0.24903456000000002 1.0000\n Fe Fe4 1.0 0.4999998399999999 9.999999999999997e-09 0.75095193 1.0000\n Fe Fe5 1.0 0.49999963999999997 0.50000002 0.75095172 1.0000\n Fe Fe6 1.0 0.9999998899999999 0.49999997000000007 0.75095174 1.0000\n Ge Ge1 1.0 0.9999999699999998 3.0000000000000004e-08 0.34259494 1.0000\n Ge Ge2 1.0 0.99999981 0.99999998 0.65748185 1.0000\n Ge Ge3 1.0 0.33333674 0.66666468 0.99993563 1.0000\n Ge Ge4 1.0 0.66666294 0.33333535 0.99993561 1.0000\n Ge Ge5 1.0 0.33333446 0.66666686 0.5000537 1.0000\n Ge Ge6 1.0 0.6666653999999999 0.33333314 0.5000537 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6Ge6Rh\n_chemical_formula_sum \"Mg1 Fe6 Ge6 Rh1\"\n_cell_length_a 5.04725081\n_cell_length_b 5.04725561\n_cell_length_c 8.18325318\n_cell_angle_alpha 90.00000679000001\n_cell_angle_beta 89.99998393\n_cell_angle_gamma 119.99769413000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9999999200000002 1.7999999999999997e-07 0.9999851700000001 1.0000\n Fe Fe1 1.0 0.4999999599999999 5e-08 0.24903494000000004 1.0000\n Fe Fe2 1.0 0.5000006 0.49999992 0.24903550999999996 1.0000\n Fe Fe3 1.0 0.9999998299999999 0.49999981 0.24903456000000002 1.0000\n Fe Fe4 1.0 0.4999998399999999 9.999999999999997e-09 0.75095193 1.0000\n Fe Fe5 1.0 0.49999963999999997 0.50000002 0.75095172 1.0000\n Fe Fe6 1.0 0.9999998899999999 0.49999997000000007 0.75095174 1.0000\n Ge Ge1 1.0 0.9999999699999998 3.0000000000000004e-08 0.34259494 1.0000\n Ge Ge2 1.0 0.99999981 0.99999998 0.65748185 1.0000\n Ge Ge3 1.0 0.33333674 0.66666468 0.99993563 1.0000\n Ge Ge4 1.0 0.66666294 0.33333535 0.99993561 1.0000\n Ge Ge5 1.0 0.33333446 0.66666686 0.5000537 1.0000\n Ge Ge6 1.0 0.6666653999999999 0.33333314 0.5000537 1.0000\n Rh Rh1 1.0 0.3688359377000001 0.6311651074200001 0.94690205717 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9d6171e6-e8ee-437b-a395-18fa1079c8bf", "mp_id": "mp-758878", "action_prompt": "Insert a Po atom in the line between atoms at indices 5 and 21, and the inserted atom must be 2.35 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe8O3F13\n_chemical_formula_sum \"Li3 Fe8 O3 F13\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe8O3F13Po\n_chemical_formula_sum \"Li3 Fe8 O3 F13 Po1\"\n_cell_length_a 6.31150868\n_cell_length_b 6.31150868\n_cell_length_c 10.450769760000002\n_cell_angle_alpha 72.02306054\n_cell_angle_beta 72.02306054\n_cell_angle_gamma 59.370140129999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00923100000000002 0.009231000000000022 0.9894499999999999 1.0000\n Li Li2 1.0 0.186105 0.186105 0.42998 1.0000\n Li Li3 1.0 0.806814 0.806814 0.571841 1.0000\n Fe Fe1 1.0 0.518745 0.0014470000000000088 0.991567 1.0000\n Fe Fe2 1.0 0.0014470000000000136 0.518745 0.991567 1.0000\n Fe Fe3 1.0 0.2625390000000001 0.74173 0.249724 1.0000\n Fe Fe4 1.0 0.744497 0.7444970000000001 0.265578 1.0000\n Fe Fe5 1.0 0.7417299999999998 0.2625390000000001 0.249724 1.0000\n Fe Fe6 1.0 0.23929499999999984 0.7515150000000003 0.752803 1.0000\n Fe Fe7 1.0 0.7515149999999998 0.23929500000000015 0.752803 1.0000\n Fe Fe8 1.0 0.26371099999999986 0.26371100000000003 0.7336819999999997 1.0000\n O O1 1.0 0.643786 0.643786 0.12351899999999998 1.0000\n O O2 1.0 0.8962220000000002 0.8962220000000001 0.8775089999999999 1.0000\n O O3 1.0 0.36000700000000013 0.36000700000000013 0.8807709999999997 1.0000\n F F1 1.0 0.10115100000000002 0.665826 0.134591 1.0000\n F F2 1.0 0.11705 0.11705 0.12156999999999997 1.0000\n F F3 1.0 0.665826 0.101151 0.134591 1.0000\n F F4 1.0 0.37058699999999994 0.8715220000000002 0.365008 1.0000\n F F5 1.0 0.8816709999999998 0.8816710000000001 0.367728 1.0000\n F F6 1.0 0.378682 0.378682 0.363171 1.0000\n F F7 1.0 0.871522 0.37058700000000006 0.365008 1.0000\n F F8 1.0 0.6158480000000001 0.615848 0.650798 1.0000\n F F9 1.0 0.11729400000000002 0.6317649999999999 0.63044 1.0000\n F F10 1.0 0.1262240000000001 0.12622400000000006 0.6270139999999998 1.0000\n F F11 1.0 0.631765 0.11729400000000002 0.63044 1.0000\n F F12 1.0 0.34575100000000003 0.9143980000000002 0.8705149999999999 1.0000\n F F13 1.0 0.9143979999999999 0.345751 0.8705149999999999 1.0000\n Po Po1 1.0 0.4285942300000001 0.6825654600000001 0.43822878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7532319-be3d-44de-a79c-4d138e9013b1", "mp_id": "mp-757738", "action_prompt": "Insert a Ba atom in the line between atoms at indices 16 and 23, and the inserted atom must be 7.28 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe19Co5O32\n_chemical_formula_sum \"Fe19 Co5 O32\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe19Co5O32Ba\n_chemical_formula_sum \"Fe19 Co5 O32 Ba1\"\n_cell_length_a 8.52149173\n_cell_length_b 8.521491729999997\n_cell_length_c 10.391043419999999\n_cell_angle_alpha 66.16597597\n_cell_angle_beta 66.16597596999999\n_cell_angle_gamma 89.91677969\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.316136 0.8149629999999998 0.620957 1.0000\n Fe Fe2 1.0 0.8149629999999999 0.3161359999999999 0.620957 1.0000\n Fe Fe3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.6838640000000001 0.18503699999999998 0.379043 1.0000\n Fe Fe5 1.0 0.18503700000000003 0.683864 0.379043 1.0000\n Fe Fe6 1.0 0.8707440000000002 0.62529 0.250111 1.0000\n Fe Fe7 1.0 0.126798 0.37413899999999994 0.24829199999999998 1.0000\n Fe Fe8 1.0 0.374139 0.126798 0.24829199999999998 1.0000\n Fe Fe9 1.0 0.62529 0.870744 0.250111 1.0000\n Fe Fe10 1.0 0.555189 0.555189 0.134069 1.0000\n Fe Fe11 1.0 0.05932600000000004 0.059326000000000045 0.12626199999999993 1.0000\n Fe Fe12 1.0 0.250313 0.749687 0.0 1.0000\n Fe Fe13 1.0 0.749687 0.250313 0.0 1.0000\n Fe Fe14 1.0 0.44481099999999996 0.444811 0.865931 1.0000\n Fe Fe15 1.0 0.940674 0.9406740000000002 0.873738 1.0000\n Fe Fe16 1.0 0.8732020000000003 0.625861 0.751708 1.0000\n Fe Fe17 1.0 0.3747100000000001 0.1292560000000001 0.7498889999999999 1.0000\n Fe Fe18 1.0 0.6258610000000003 0.873202 0.751708 1.0000\n Fe Fe19 1.0 0.12925600000000007 0.3747100000000001 0.7498889999999999 1.0000\n Co Co1 1.0 0.75017 0.7501700000000001 0.49907399999999996 1.0000\n Co Co2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n Co Co3 1.0 0.24983000000000005 0.24982999999999997 0.500926 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co5 1.0 1.0178519975966739e-19 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.756863 0.9872570000000003 0.5025109999999999 1.0000\n O O2 1.0 0.9872570000000003 0.7568630000000001 0.5025109999999999 1.0000\n O O3 1.0 0.48499499999999995 0.24937100000000004 0.504777 1.0000\n O O4 1.0 0.24937100000000004 0.4849949999999999 0.504777 1.0000\n O O5 1.0 0.243137 0.012743000000000022 0.49748899999999996 1.0000\n O O6 1.0 0.012742999999999997 0.24313700000000005 0.49748899999999996 1.0000\n O O7 1.0 0.515005 0.750629 0.495223 1.0000\n O O8 1.0 0.750629 0.515005 0.495223 1.0000\n O O9 1.0 0.128021 0.12802099999999997 0.266272 1.0000\n O O10 1.0 0.8532430000000001 0.8532429999999999 0.2715359999999999 1.0000\n O O11 1.0 0.634916 0.634916 0.256844 1.0000\n O O12 1.0 0.35094700000000006 0.350947 0.27195 1.0000\n O O13 1.0 0.8814580000000001 0.379704 0.256772 1.0000\n O O14 1.0 0.3797040000000001 0.8814580000000001 0.256772 1.0000\n O O15 1.0 0.12355699999999999 0.6218169999999998 0.24357 1.0000\n O O16 1.0 0.6218169999999998 0.12355699999999997 0.24357 1.0000\n O O17 1.0 0.5033400000000002 0.236441 0.016849 1.0000\n O O18 1.0 0.0044520000000000046 0.736104 0.01774399999999999 1.0000\n O O19 1.0 0.236441 0.50334 0.016849 1.0000\n O O20 1.0 0.736104 0.004452000000000005 0.01774399999999999 1.0000\n O O21 1.0 0.26389600000000013 0.995548 0.982256 1.0000\n O O22 1.0 0.7635590000000002 0.49666000000000005 0.9831509999999999 1.0000\n O O23 1.0 0.49666000000000005 0.763559 0.9831509999999999 1.0000\n O O24 1.0 0.995548 0.263896 0.982256 1.0000\n O O25 1.0 0.37818299999999994 0.876443 0.75643 1.0000\n O O26 1.0 0.876443 0.378183 0.75643 1.0000\n O O27 1.0 0.6202960000000001 0.11854200000000001 0.7432279999999999 1.0000\n O O28 1.0 0.11854200000000006 0.620296 0.7432279999999999 1.0000\n O O29 1.0 0.649053 0.649053 0.72805 1.0000\n O O30 1.0 0.8719790000000001 0.8719790000000001 0.7337279999999999 1.0000\n O O31 1.0 0.365084 0.365084 0.743156 1.0000\n O O32 1.0 0.14675700000000014 0.14675700000000017 0.7284639999999997 1.0000\n Ba Ba1 1.0 0.07194432000000002 0.428817152 0.14397868799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f46dcb5-f140-4cc7-989a-609578f43f48", "mp_id": "mp-560175", "action_prompt": "Insert a Nd atom in the line between atoms at indices 10 and 18, and the inserted atom must be 2.80 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Th2Mo8O32\n_chemical_formula_sum \"Na8 Th2 Mo8 O32\"\n_cell_length_a 10.18177095\n_cell_length_b 10.18177095\n_cell_length_c 10.18177095\n_cell_angle_alpha 110.81801909\n_cell_angle_beta 110.81801909\n_cell_angle_gamma 106.80995467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.245704 0.086554 0.395966 1.0000\n Na Na2 1.0 0.599738 0.4957039999999999 0.65915 1.0000\n Na Na3 1.0 0.05941199999999979 0.40026199999999984 0.8959659999999997 1.0000\n Na Na4 1.0 0.8365539999999999 0.9405880000000001 0.34085 1.0000\n Na Na5 1.0 0.5042959999999997 0.163446 0.10403399999999996 1.0000\n Na Na6 1.0 0.15026199999999995 0.754296 0.84085 1.0000\n Na Na7 1.0 0.6905879999999999 0.8497379999999999 0.604034 1.0000\n Na Na8 1.0 0.913446 0.309412 0.15914999999999993 1.0000\n Th Th1 1.0 0.2499999999999998 0.75 0.4999999999999999 1.0000\n Th Th2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Mo Mo1 1.0 0.8144339999999999 0.584596 0.412214 1.0000\n Mo Mo2 1.0 0.577618 0.84778 0.912214 1.0000\n Mo Mo3 1.0 0.172382 0.40222 0.587786 1.0000\n Mo Mo4 1.0 0.59778 0.185566 0.770161 1.0000\n Mo Mo5 1.0 0.935566 0.665404 0.087786 1.0000\n Mo Mo6 1.0 0.415404 0.8276179999999999 0.229839 1.0000\n Mo Mo7 1.0 0.3345949999999999 0.422382 0.270161 1.0000\n Mo Mo8 1.0 0.15222 0.06443400000000002 0.729839 1.0000\n O O1 1.0 0.21592 0.018541999999999954 0.885157 1.0000\n O O2 1.0 0.06908799999999998 0.190948 0.464791 1.0000\n O O3 1.0 0.5985209999999999 0.771133 0.052124 1.0000\n O O4 1.0 0.009686000000000012 0.598345 0.232256 1.0000\n O O5 1.0 0.3483449999999999 0.616088 0.088659 1.0000\n O O6 1.0 0.521133 0.969009 0.672612 1.0000\n O O7 1.0 0.7685419999999998 0.383384 0.30262199999999995 1.0000\n O O8 1.0 0.13338399999999997 0.330763 0.114843 1.0000\n O O9 1.0 0.023842999999999837 0.6457029999999999 0.9647909999999996 1.0000\n O O10 1.0 0.15147899999999995 0.478867 0.44787599999999983 1.0000\n O O11 1.0 0.22886699999999996 0.280991 0.827388 1.0000\n O O12 1.0 0.7190089999999999 0.546397 0.9478759999999999 1.0000\n O O13 1.0 0.030991000000000116 0.703603 0.552124 1.0000\n O O14 1.0 0.453603 0.401479 0.172612 1.0000\n O O15 1.0 0.9814579999999999 0.866616 0.19737799999999991 1.0000\n O O16 1.0 0.669237 0.78408 0.802622 1.0000\n O O17 1.0 0.5274290000000001 0.25968600000000014 0.911341 1.0000\n O O18 1.0 0.6809119999999999 0.059052 0.035209 1.0000\n O O19 1.0 0.809052 0.273843 0.87814 1.0000\n O O20 1.0 0.5340799999999997 0.23145799999999986 0.6148429999999997 1.0000\n O O21 1.0 0.726157 0.604297 0.535209 1.0000\n O O22 1.0 0.08076299999999983 0.46591999999999983 0.6973779999999997 1.0000\n O O23 1.0 0.40165499999999993 0.6339119999999999 0.41134099999999985 1.0000\n O O24 1.0 0.9409479999999999 0.9761570000000002 0.62186 1.0000\n O O25 1.0 0.22257099999999974 0.990314 0.5886589999999998 1.0000\n O O26 1.0 0.29639699999999997 0.8485209999999999 0.327388 1.0000\n O O27 1.0 0.35429699999999986 0.319088 0.37814 1.0000\n O O28 1.0 0.395703 0.930912 0.12186 1.0000\n O O29 1.0 0.366088 0.777429 0.767744 1.0000\n O O30 1.0 0.38391199999999975 0.47257099999999985 0.7322559999999997 1.0000\n O O31 1.0 0.740314 0.651655 0.267744 1.0000\n O O32 1.0 0.616616 0.919237 0.385157 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Th2Mo8O32Nd\n_chemical_formula_sum \"Na8 Th2 Mo8 O32 Nd1\"\n_cell_length_a 10.18177095\n_cell_length_b 10.18177095\n_cell_length_c 10.18177095\n_cell_angle_alpha 110.81801909\n_cell_angle_beta 110.81801909\n_cell_angle_gamma 106.80995467\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.245704 0.086554 0.395966 1.0000\n Na Na2 1.0 0.599738 0.4957039999999999 0.65915 1.0000\n Na Na3 1.0 0.05941199999999979 0.40026199999999984 0.8959659999999997 1.0000\n Na Na4 1.0 0.8365539999999999 0.9405880000000001 0.34085 1.0000\n Na Na5 1.0 0.5042959999999997 0.163446 0.10403399999999996 1.0000\n Na Na6 1.0 0.15026199999999995 0.754296 0.84085 1.0000\n Na Na7 1.0 0.6905879999999999 0.8497379999999999 0.604034 1.0000\n Na Na8 1.0 0.913446 0.309412 0.15914999999999993 1.0000\n Th Th1 1.0 0.2499999999999998 0.75 0.4999999999999999 1.0000\n Th Th2 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Mo Mo1 1.0 0.8144339999999999 0.584596 0.412214 1.0000\n Mo Mo2 1.0 0.577618 0.84778 0.912214 1.0000\n Mo Mo3 1.0 0.172382 0.40222 0.587786 1.0000\n Mo Mo4 1.0 0.59778 0.185566 0.770161 1.0000\n Mo Mo5 1.0 0.935566 0.665404 0.087786 1.0000\n Mo Mo6 1.0 0.415404 0.8276179999999999 0.229839 1.0000\n Mo Mo7 1.0 0.3345949999999999 0.422382 0.270161 1.0000\n Mo Mo8 1.0 0.15222 0.06443400000000002 0.729839 1.0000\n O O1 1.0 0.21592 0.018541999999999954 0.885157 1.0000\n O O2 1.0 0.06908799999999998 0.190948 0.464791 1.0000\n O O3 1.0 0.5985209999999999 0.771133 0.052124 1.0000\n O O4 1.0 0.009686000000000012 0.598345 0.232256 1.0000\n O O5 1.0 0.3483449999999999 0.616088 0.088659 1.0000\n O O6 1.0 0.521133 0.969009 0.672612 1.0000\n O O7 1.0 0.7685419999999998 0.383384 0.30262199999999995 1.0000\n O O8 1.0 0.13338399999999997 0.330763 0.114843 1.0000\n O O9 1.0 0.023842999999999837 0.6457029999999999 0.9647909999999996 1.0000\n O O10 1.0 0.15147899999999995 0.478867 0.44787599999999983 1.0000\n O O11 1.0 0.22886699999999996 0.280991 0.827388 1.0000\n O O12 1.0 0.7190089999999999 0.546397 0.9478759999999999 1.0000\n O O13 1.0 0.030991000000000116 0.703603 0.552124 1.0000\n O O14 1.0 0.453603 0.401479 0.172612 1.0000\n O O15 1.0 0.9814579999999999 0.866616 0.19737799999999991 1.0000\n O O16 1.0 0.669237 0.78408 0.802622 1.0000\n O O17 1.0 0.5274290000000001 0.25968600000000014 0.911341 1.0000\n O O18 1.0 0.6809119999999999 0.059052 0.035209 1.0000\n O O19 1.0 0.809052 0.273843 0.87814 1.0000\n O O20 1.0 0.5340799999999997 0.23145799999999986 0.6148429999999997 1.0000\n O O21 1.0 0.726157 0.604297 0.535209 1.0000\n O O22 1.0 0.08076299999999983 0.46591999999999983 0.6973779999999997 1.0000\n O O23 1.0 0.40165499999999993 0.6339119999999999 0.41134099999999985 1.0000\n O O24 1.0 0.9409479999999999 0.9761570000000002 0.62186 1.0000\n O O25 1.0 0.22257099999999974 0.990314 0.5886589999999998 1.0000\n O O26 1.0 0.29639699999999997 0.8485209999999999 0.327388 1.0000\n O O27 1.0 0.35429699999999986 0.319088 0.37814 1.0000\n O O28 1.0 0.395703 0.930912 0.12186 1.0000\n O O29 1.0 0.366088 0.777429 0.767744 1.0000\n O O30 1.0 0.38391199999999975 0.47257099999999985 0.7322559999999997 1.0000\n O O31 1.0 0.740314 0.651655 0.267744 1.0000\n O O32 1.0 0.616616 0.919237 0.385157 1.0000\n Nd Nd1 1.0 0.657623332 0.436289852 0.536125066 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8da3e340-f260-4119-a685-7aa7daaf52b5", "mp_id": "mp-779589", "action_prompt": "Insert a W atom in the line between atoms at indices 34 and 5, and the inserted atom must be 7.17 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sb20O56\n_chemical_formula_sum \"Na12 Sb20 O56\"\n_cell_length_a 7.26747\n_cell_length_b 7.589262\n_cell_length_c 24.033403\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.229333 0.132176 0.023802 1.0000\n Na Na2 1.0 0.579654 0.878701 0.132705 1.0000\n Na Na3 1.0 0.714373 0.451678 0.20136000000000004 1.0000\n Na Na4 1.0 0.21437299999999995 0.451678 0.29864 1.0000\n Na Na5 1.0 0.079654 0.878701 0.367295 1.0000\n Na Na6 1.0 0.729333 0.132176 0.47619800000000007 1.0000\n Na Na7 1.0 0.270667 0.132176 0.523802 1.0000\n Na Na8 1.0 0.9203459999999998 0.878701 0.632705 1.0000\n Na Na9 1.0 0.785627 0.451678 0.70136 1.0000\n Na Na10 1.0 0.285627 0.451678 0.79864 1.0000\n Na Na11 1.0 0.420346 0.878701 0.867295 1.0000\n Na Na12 1.0 0.770667 0.132176 0.976198 1.0000\n Sb Sb1 1.0 0.41778 0.516666 0.058593 1.0000\n Sb Sb2 1.0 0.902504 0.516391 0.063177 1.0000\n Sb Sb3 1.0 0.099411 0.7842330000000002 0.144049 1.0000\n Sb Sb4 1.0 0.106505 0.24937000000000004 0.145013 1.0000\n Sb Sb5 1.0 0.8103749999999997 0.016369 0.24251800000000004 1.0000\n Sb Sb6 1.0 0.310375 0.016369 0.257482 1.0000\n Sb Sb7 1.0 0.606505 0.24937000000000004 0.354987 1.0000\n Sb Sb8 1.0 0.599411 0.7842330000000002 0.355951 1.0000\n Sb Sb9 1.0 0.402504 0.516391 0.436823 1.0000\n Sb Sb10 1.0 0.91778 0.516666 0.44140699999999994 1.0000\n Sb Sb11 1.0 0.08222 0.516666 0.558593 1.0000\n Sb Sb12 1.0 0.597496 0.516391 0.563177 1.0000\n Sb Sb13 1.0 0.400589 0.7842330000000002 0.644049 1.0000\n Sb Sb14 1.0 0.393495 0.24937000000000004 0.645013 1.0000\n Sb Sb15 1.0 0.689625 0.016369 0.742518 1.0000\n Sb Sb16 1.0 0.189625 0.016369 0.757482 1.0000\n Sb Sb17 1.0 0.893495 0.24937000000000004 0.854987 1.0000\n Sb Sb18 1.0 0.9005889999999999 0.7842330000000002 0.855951 1.0000\n Sb Sb19 1.0 0.097496 0.516391 0.936823 1.0000\n Sb Sb20 1.0 0.5822199999999998 0.516666 0.941407 1.0000\n O O1 1.0 0.49999999999999994 0.338551 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.68814 0.0 1.0000\n O O3 1.0 0.162222 0.511213 0.018067 1.0000\n O O4 1.0 0.95125 0.767507 0.072518 1.0000\n O O5 1.0 0.9516419999999998 0.263494 0.071255 1.0000\n O O6 1.0 0.65895 0.525489 0.098872 1.0000\n O O7 1.0 0.332747 0.314932 0.102002 1.0000\n O O8 1.0 0.3351339999999999 0.70528 0.10784000000000002 1.0000\n O O9 1.0 0.180208 0.016232 0.117702 1.0000\n O O10 1.0 0.020513 0.513706 0.144803 1.0000\n O O11 1.0 0.861242 0.834765 0.182226 1.0000\n O O12 1.0 0.871199 0.195129 0.18279100000000004 1.0000\n O O13 1.0 0.245352 0.24517000000000003 0.21515799999999996 1.0000\n O O14 1.0 0.24099899999999996 0.797027 0.21329800000000002 1.0000\n O O15 1.0 0.548005 0.01909 0.215807 1.0000\n O O16 1.0 0.048005 0.01909 0.284193 1.0000\n O O17 1.0 0.7409989999999997 0.797027 0.286702 1.0000\n O O18 1.0 0.745352 0.24517000000000003 0.284842 1.0000\n O O19 1.0 0.371199 0.195129 0.317209 1.0000\n O O20 1.0 0.361242 0.834765 0.317774 1.0000\n O O21 1.0 0.520513 0.513706 0.355197 1.0000\n O O22 1.0 0.680208 0.016232 0.382298 1.0000\n O O23 1.0 0.835134 0.70528 0.39216 1.0000\n O O24 1.0 0.8327469999999999 0.314932 0.397998 1.0000\n O O25 1.0 0.15895 0.525489 0.401128 1.0000\n O O26 1.0 0.451642 0.263494 0.428745 1.0000\n O O27 1.0 0.45125 0.767507 0.427482 1.0000\n O O28 1.0 0.662222 0.511213 0.481933 1.0000\n O O29 1.0 0.0 0.338551 0.49999999999999994 1.0000\n O O30 1.0 0.0 0.68814 0.49999999999999994 1.0000\n O O31 1.0 0.33777799999999997 0.511213 0.518067 1.0000\n O O32 1.0 0.54875 0.767507 0.572518 1.0000\n O O33 1.0 0.548358 0.263494 0.571255 1.0000\n O O34 1.0 0.84105 0.525489 0.598872 1.0000\n O O35 1.0 0.167253 0.314932 0.602002 1.0000\n O O36 1.0 0.164866 0.70528 0.60784 1.0000\n O O37 1.0 0.319792 0.016232 0.617702 1.0000\n O O38 1.0 0.479487 0.513706 0.644803 1.0000\n O O39 1.0 0.638758 0.834765 0.682226 1.0000\n O O40 1.0 0.6288009999999999 0.195129 0.6827910000000001 1.0000\n O O41 1.0 0.254648 0.24517000000000003 0.715158 1.0000\n O O42 1.0 0.259001 0.797027 0.713298 1.0000\n O O43 1.0 0.951995 0.01909 0.715807 1.0000\n O O44 1.0 0.451995 0.01909 0.784193 1.0000\n O O45 1.0 0.759001 0.797027 0.786702 1.0000\n O O46 1.0 0.754648 0.24517000000000003 0.784842 1.0000\n O O47 1.0 0.128801 0.195129 0.8172089999999999 1.0000\n O O48 1.0 0.138758 0.834765 0.817774 1.0000\n O O49 1.0 0.979487 0.513706 0.855197 1.0000\n O O50 1.0 0.819792 0.016232 0.882298 1.0000\n O O51 1.0 0.664866 0.70528 0.8921600000000001 1.0000\n O O52 1.0 0.667253 0.314932 0.897998 1.0000\n O O53 1.0 0.34105 0.525489 0.901128 1.0000\n O O54 1.0 0.048358 0.263494 0.9287450000000002 1.0000\n O O55 1.0 0.04875 0.767507 0.927482 1.0000\n O O56 1.0 0.837778 0.511213 0.981933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sb20O56W\n_chemical_formula_sum \"Na12 Sb20 O56 W1\"\n_cell_length_a 7.26747\n_cell_length_b 7.589262\n_cell_length_c 24.033403\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.229333 0.132176 0.023802 1.0000\n Na Na2 1.0 0.579654 0.878701 0.132705 1.0000\n Na Na3 1.0 0.714373 0.451678 0.20136000000000004 1.0000\n Na Na4 1.0 0.21437299999999995 0.451678 0.29864 1.0000\n Na Na5 1.0 0.079654 0.878701 0.367295 1.0000\n Na Na6 1.0 0.729333 0.132176 0.47619800000000007 1.0000\n Na Na7 1.0 0.270667 0.132176 0.523802 1.0000\n Na Na8 1.0 0.9203459999999998 0.878701 0.632705 1.0000\n Na Na9 1.0 0.785627 0.451678 0.70136 1.0000\n Na Na10 1.0 0.285627 0.451678 0.79864 1.0000\n Na Na11 1.0 0.420346 0.878701 0.867295 1.0000\n Na Na12 1.0 0.770667 0.132176 0.976198 1.0000\n Sb Sb1 1.0 0.41778 0.516666 0.058593 1.0000\n Sb Sb2 1.0 0.902504 0.516391 0.063177 1.0000\n Sb Sb3 1.0 0.099411 0.7842330000000002 0.144049 1.0000\n Sb Sb4 1.0 0.106505 0.24937000000000004 0.145013 1.0000\n Sb Sb5 1.0 0.8103749999999997 0.016369 0.24251800000000004 1.0000\n Sb Sb6 1.0 0.310375 0.016369 0.257482 1.0000\n Sb Sb7 1.0 0.606505 0.24937000000000004 0.354987 1.0000\n Sb Sb8 1.0 0.599411 0.7842330000000002 0.355951 1.0000\n Sb Sb9 1.0 0.402504 0.516391 0.436823 1.0000\n Sb Sb10 1.0 0.91778 0.516666 0.44140699999999994 1.0000\n Sb Sb11 1.0 0.08222 0.516666 0.558593 1.0000\n Sb Sb12 1.0 0.597496 0.516391 0.563177 1.0000\n Sb Sb13 1.0 0.400589 0.7842330000000002 0.644049 1.0000\n Sb Sb14 1.0 0.393495 0.24937000000000004 0.645013 1.0000\n Sb Sb15 1.0 0.689625 0.016369 0.742518 1.0000\n Sb Sb16 1.0 0.189625 0.016369 0.757482 1.0000\n Sb Sb17 1.0 0.893495 0.24937000000000004 0.854987 1.0000\n Sb Sb18 1.0 0.9005889999999999 0.7842330000000002 0.855951 1.0000\n Sb Sb19 1.0 0.097496 0.516391 0.936823 1.0000\n Sb Sb20 1.0 0.5822199999999998 0.516666 0.941407 1.0000\n O O1 1.0 0.49999999999999994 0.338551 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.68814 0.0 1.0000\n O O3 1.0 0.162222 0.511213 0.018067 1.0000\n O O4 1.0 0.95125 0.767507 0.072518 1.0000\n O O5 1.0 0.9516419999999998 0.263494 0.071255 1.0000\n O O6 1.0 0.65895 0.525489 0.098872 1.0000\n O O7 1.0 0.332747 0.314932 0.102002 1.0000\n O O8 1.0 0.3351339999999999 0.70528 0.10784000000000002 1.0000\n O O9 1.0 0.180208 0.016232 0.117702 1.0000\n O O10 1.0 0.020513 0.513706 0.144803 1.0000\n O O11 1.0 0.861242 0.834765 0.182226 1.0000\n O O12 1.0 0.871199 0.195129 0.18279100000000004 1.0000\n O O13 1.0 0.245352 0.24517000000000003 0.21515799999999996 1.0000\n O O14 1.0 0.24099899999999996 0.797027 0.21329800000000002 1.0000\n O O15 1.0 0.548005 0.01909 0.215807 1.0000\n O O16 1.0 0.048005 0.01909 0.284193 1.0000\n O O17 1.0 0.7409989999999997 0.797027 0.286702 1.0000\n O O18 1.0 0.745352 0.24517000000000003 0.284842 1.0000\n O O19 1.0 0.371199 0.195129 0.317209 1.0000\n O O20 1.0 0.361242 0.834765 0.317774 1.0000\n O O21 1.0 0.520513 0.513706 0.355197 1.0000\n O O22 1.0 0.680208 0.016232 0.382298 1.0000\n O O23 1.0 0.835134 0.70528 0.39216 1.0000\n O O24 1.0 0.8327469999999999 0.314932 0.397998 1.0000\n O O25 1.0 0.15895 0.525489 0.401128 1.0000\n O O26 1.0 0.451642 0.263494 0.428745 1.0000\n O O27 1.0 0.45125 0.767507 0.427482 1.0000\n O O28 1.0 0.662222 0.511213 0.481933 1.0000\n O O29 1.0 0.0 0.338551 0.49999999999999994 1.0000\n O O30 1.0 0.0 0.68814 0.49999999999999994 1.0000\n O O31 1.0 0.33777799999999997 0.511213 0.518067 1.0000\n O O32 1.0 0.54875 0.767507 0.572518 1.0000\n O O33 1.0 0.548358 0.263494 0.571255 1.0000\n O O34 1.0 0.84105 0.525489 0.598872 1.0000\n O O35 1.0 0.167253 0.314932 0.602002 1.0000\n O O36 1.0 0.164866 0.70528 0.60784 1.0000\n O O37 1.0 0.319792 0.016232 0.617702 1.0000\n O O38 1.0 0.479487 0.513706 0.644803 1.0000\n O O39 1.0 0.638758 0.834765 0.682226 1.0000\n O O40 1.0 0.6288009999999999 0.195129 0.6827910000000001 1.0000\n O O41 1.0 0.254648 0.24517000000000003 0.715158 1.0000\n O O42 1.0 0.259001 0.797027 0.713298 1.0000\n O O43 1.0 0.951995 0.01909 0.715807 1.0000\n O O44 1.0 0.451995 0.01909 0.784193 1.0000\n O O45 1.0 0.759001 0.797027 0.786702 1.0000\n O O46 1.0 0.754648 0.24517000000000003 0.784842 1.0000\n O O47 1.0 0.128801 0.195129 0.8172089999999999 1.0000\n O O48 1.0 0.138758 0.834765 0.817774 1.0000\n O O49 1.0 0.979487 0.513706 0.855197 1.0000\n O O50 1.0 0.819792 0.016232 0.882298 1.0000\n O O51 1.0 0.664866 0.70528 0.8921600000000001 1.0000\n O O52 1.0 0.667253 0.314932 0.897998 1.0000\n O O53 1.0 0.34105 0.525489 0.901128 1.0000\n O O54 1.0 0.048358 0.263494 0.9287450000000002 1.0000\n O O55 1.0 0.04875 0.767507 0.927482 1.0000\n O O56 1.0 0.837778 0.511213 0.981933 1.0000\n W W1 1.0 0.49795171200000005 0.286823096 0.289280552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb9d1dd4-2483-4ed7-988f-5cb490e414a7", "mp_id": "mp-26941", "action_prompt": "Insert a Lu atom in the line between atoms at indices 27 and 4, and the inserted atom must be 0.53 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P4O16\n_chemical_formula_sum \"Li4 Mn4 P4 O16\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P4O16Lu\n_chemical_formula_sum \"Li4 Mn4 P4 O16 Lu1\"\n_cell_length_a 5.696573\n_cell_length_b 6.33341707\n_cell_length_c 9.320699319999997\n_cell_angle_alpha 76.75482805\n_cell_angle_beta 84.48018493\n_cell_angle_gamma 75.06026885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.370459 0.018122999999999983 0.757832 1.0000\n Li Li2 1.0 0.7680410000000001 0.14450900000000003 0.615826 1.0000\n Li Li3 1.0 0.23195899999999994 0.8554910000000001 0.384174 1.0000\n Li Li4 1.0 0.6295410000000002 0.9818770000000002 0.24216800000000002 1.0000\n Mn Mn1 1.0 0.736532 0.334135 0.911315 1.0000\n Mn Mn2 1.0 0.15512799999999996 0.567622 0.696566 1.0000\n Mn Mn3 1.0 0.8448720000000004 0.4323780000000001 0.303434 1.0000\n Mn Mn4 1.0 0.263468 0.6658650000000002 0.088685 1.0000\n P P1 1.0 0.20377100000000004 0.18944900000000006 0.054744 1.0000\n P P2 1.0 0.324619 0.31307100000000015 0.428212 1.0000\n P P3 1.0 0.675381 0.686929 0.571788 1.0000\n P P4 1.0 0.7962290000000001 0.810551 0.945256 1.0000\n O O1 1.0 0.05198799999999992 0.6994200000000003 0.884402 1.0000\n O O2 1.0 0.948012 0.30058 0.115598 1.0000\n O O3 1.0 0.8448150000000001 0.817022 0.105167 1.0000\n O O4 1.0 0.30594399999999994 0.9544870000000002 0.152525 1.0000\n O O5 1.0 0.6073150000000008 0.6717310000000001 0.9431759999999999 1.0000\n O O6 1.0 0.3926850000000001 0.328269 0.056824 1.0000\n O O7 1.0 0.15518500000000002 0.18297800000000006 0.8948329999999999 1.0000\n O O8 1.0 0.694056 0.045513 0.847475 1.0000\n O O9 1.0 0.8562729999999998 0.8284140000000001 0.583471 1.0000\n O O10 1.0 0.7923440000000003 0.444676 0.66026 1.0000\n O O11 1.0 0.14372700000000002 0.171586 0.416529 1.0000\n O O12 1.0 0.35463199999999995 0.31030500000000005 0.593544 1.0000\n O O13 1.0 0.6453680000000002 0.689695 0.406456 1.0000\n O O14 1.0 0.5831540000000002 0.222815 0.363229 1.0000\n O O15 1.0 0.20765599999999998 0.555324 0.33974 1.0000\n O O16 1.0 0.4168459999999997 0.7771849999999999 0.636771 1.0000\n Lu Lu1 1.0 0.4644792139999999 0.7111705499999998 0.677678056 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec1c598b-f76d-4d0d-bd18-77da7ecacfec", "mp_id": "mp-558119", "action_prompt": "Insert a At atom in the line between atoms at indices 74 and 41, and the inserted atom must be 3.30 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu16Mo16O44\n_chemical_formula_sum \"Lu16 Mo16 O44\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu16Mo16O44At\n_chemical_formula_sum \"Lu16 Mo16 O44 At1\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n At At1 1.0 0.2655 0.4795645479999999 0.5054147140000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "519af6c2-5e20-41b2-af9c-0f5799da554e", "mp_id": "mp-4344", "action_prompt": "Insert a Pm atom in the line between atoms at indices 10 and 5, and the inserted atom must be 2.03 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2Ta2O8\n_chemical_formula_sum \"Ho2 Ta2 O8\"\n_cell_length_a 5.05083264\n_cell_length_b 5.29953956\n_cell_length_c 6.47320146\n_cell_angle_alpha 111.87127597\n_cell_angle_beta 110.58741784\n_cell_angle_gamma 95.41100316000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.38154505000000005 0.63156953 0.26314474 1.0000\n Ho Ho2 1.0 0.6184549500000001 0.36843047000000007 0.7368562600000002 1.0000\n Ta Ta1 1.0 0.8522747400000001 0.10231143 0.20469443 1.0000\n Ta Ta2 1.0 0.14772526000000002 0.89768857 0.7953055700000001 1.0000\n O O1 1.0 0.00231344999999999 0.78747751 0.06277491 1.0000\n O O2 1.0 0.5604534000000001 0.27527594 0.06274211 1.0000\n O O3 1.0 0.9976865499999998 0.2125224899999999 0.93722509 1.0000\n O O4 1.0 0.4395466 0.72472406 0.93725789 1.0000\n O O5 1.0 0.20912208000000002 0.37008994 0.42149511 1.0000\n O O6 1.0 0.7123619000000001 0.05138120999999994 0.42153226 1.0000\n O O7 1.0 0.7908779200000001 0.62991006 0.57850489 1.0000\n O O8 1.0 0.2876381 0.9486187900000002 0.57846774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2Ta2O8Pm\n_chemical_formula_sum \"Ho2 Ta2 O8 Pm1\"\n_cell_length_a 5.05083264\n_cell_length_b 5.29953956\n_cell_length_c 6.47320146\n_cell_angle_alpha 111.87127597\n_cell_angle_beta 110.58741784\n_cell_angle_gamma 95.41100316000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.38154505000000005 0.63156953 0.26314474 1.0000\n Ho Ho2 1.0 0.6184549500000001 0.36843047000000007 0.7368562600000002 1.0000\n Ta Ta1 1.0 0.8522747400000001 0.10231143 0.20469443 1.0000\n Ta Ta2 1.0 0.14772526000000002 0.89768857 0.7953055700000001 1.0000\n O O1 1.0 0.00231344999999999 0.78747751 0.06277491 1.0000\n O O2 1.0 0.5604534000000001 0.27527594 0.06274211 1.0000\n O O3 1.0 0.9976865499999998 0.2125224899999999 0.93722509 1.0000\n O O4 1.0 0.4395466 0.72472406 0.93725789 1.0000\n O O5 1.0 0.20912208000000002 0.37008994 0.42149511 1.0000\n O O6 1.0 0.7123619000000001 0.05138120999999994 0.42153226 1.0000\n O O7 1.0 0.7908779200000001 0.62991006 0.57850489 1.0000\n O O8 1.0 0.2876381 0.9486187900000002 0.57846774 1.0000\n Pm Pm1 1.0 0.6277373598400002 0.37882910304000006 0.21334484176000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "29a76fdb-6dc6-46a4-985a-277e93b0091f", "mp_id": "mp-1206879", "action_prompt": "Insert a Dy atom in the line between atoms at indices 1 and 9, and the inserted atom must be 3.37 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3AuF6\n_chemical_formula_sum \"K3 Au1 F6\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3AuF6Dy\n_chemical_formula_sum \"K3 Au1 F6 Dy1\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n Dy Dy1 1.0 0.4835902889999999 0.36325246699999997 0.24666122599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41d88b61-3e44-4d40-bd8f-615350f5dc6f", "mp_id": "mp-1173626", "action_prompt": "Insert a O atom in the line between atoms at indices 3 and 0, and the inserted atom must be 2.75 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4C2O10\n_chemical_formula_sum \"Nd4 C2 O10\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4C2O11\n_chemical_formula_sum \"Nd4 C2 O11\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n O O11 1.0 0.42439434940000004 0.5756056506 0.45634576080000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b82f0be2-19af-4ec2-9594-b70605698183", "mp_id": "mp-532626", "action_prompt": "Insert a Zr atom in the line between atoms at indices 58 and 59, and the inserted atom must be 7.50 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural NdAl6Si30N45O3\n_chemical_formula_sum \"Nd1 Al6 Si30 N45 O3\"\n_cell_length_a 7.872321\n_cell_length_b 7.89069507\n_cell_length_c 17.14120903\n_cell_angle_alpha 90.31063566\n_cell_angle_beta 89.88884259\n_cell_angle_gamma 119.55659519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.673556 0.34387299999999993 0.269616 1.0000\n Al Al1 1.0 0.09744100000000007 0.51466 0.283666 1.0000\n Al Al2 1.0 0.927323 0.4338369999999999 0.105877 1.0000\n Al Al3 1.0 0.916666 0.4319829999999999 0.45004599999999995 1.0000\n Al Al4 1.0 0.913767 0.747184 0.679923 1.0000\n Al Al5 1.0 0.925069 0.75453 0.350292 1.0000\n Al Al6 1.0 0.914416 0.74751 0.012702 1.0000\n Si Si1 1.0 0.169618 0.240596 0.8482 1.0000\n Si Si2 1.0 0.168567 0.241039 0.519862 1.0000\n Si Si3 1.0 0.16910499999999998 0.2425509999999999 0.181847 1.0000\n Si Si4 1.0 0.08229100000000002 0.516332 0.944266 1.0000\n Si Si5 1.0 0.087538 0.518655 0.616395 1.0000\n Si Si6 1.0 0.08865499999999998 0.82812 0.846286 1.0000\n Si Si7 1.0 0.08881199999999999 0.827335 0.514761 1.0000\n Si Si8 1.0 0.08115400000000002 0.824445 0.180151 1.0000\n Si Si9 1.0 0.4858929999999998 0.5688279999999999 0.9437620000000001 1.0000\n Si Si10 1.0 0.48857799999999996 0.568237 0.613464 1.0000\n Si Si11 1.0 0.4867239999999998 0.58204 0.280852 1.0000\n Si Si12 1.0 0.42812599999999984 0.917636 0.9428179999999999 1.0000\n Si Si13 1.0 0.43149499999999985 0.9194119999999997 0.612667 1.0000\n Si Si14 1.0 0.424806 0.914594 0.279333 1.0000\n Si Si15 1.0 0.253445 0.167576 0.682773 1.0000\n Si Si16 1.0 0.24517199999999997 0.17328899999999997 0.352197 1.0000\n Si Si17 1.0 0.247801 0.167802 0.014039 1.0000\n Si Si18 1.0 0.5151149999999997 0.084573 0.778624 1.0000\n Si Si19 1.0 0.512248 0.083765 0.449032 1.0000\n Si Si20 1.0 0.508499 0.079984 0.108889 1.0000\n Si Si21 1.0 0.744433 0.909321 0.847423 1.0000\n Si Si22 1.0 0.745182 0.910596 0.51689 1.0000\n Si Si23 1.0 0.7474889999999995 0.9166939999999998 0.180282 1.0000\n Si Si24 1.0 0.836893 0.08813099999999997 0.682062 1.0000\n Si Si25 1.0 0.8352709999999998 0.088625 0.011223 1.0000\n Si Si26 1.0 0.831175 0.084143 0.351507 1.0000\n Si Si27 1.0 0.5690019999999999 0.4879939999999998 0.7778199999999998 1.0000\n Si Si28 1.0 0.562994 0.485492 0.447958 1.0000\n Si Si29 1.0 0.5634539999999999 0.4897359999999999 0.108142 1.0000\n Si Si30 1.0 0.9142169999999998 0.4340899999999998 0.775671 1.0000\n N N1 1.0 0.30999099999999996 0.31971599999999994 0.932149 1.0000\n N N2 1.0 0.31710499999999997 0.31916099999999986 0.601062 1.0000\n N N3 1.0 0.32134 0.325251 0.26708 1.0000\n N N4 1.0 0.004878000000000015 0.678515 0.925822 1.0000\n N N5 1.0 0.00501199999999982 0.6751989999999998 0.594367 1.0000\n N N6 1.0 0.989822 0.669394 0.259595 1.0000\n N N7 1.0 0.33075199999999993 0.6660609999999999 0.9574860000000001 1.0000\n N N8 1.0 0.335531 0.667902 0.627989 1.0000\n N N9 1.0 0.347831 0.681514 0.303373 1.0000\n N N10 1.0 0.006834 0.013565999999999995 0.681092 1.0000\n N N11 1.0 0.0030849999999999983 0.014340999999999996 0.347717 1.0000\n N N12 1.0 0.9980299999999995 0.9979509999999998 0.183075 1.0000\n N N13 1.0 0.0029499999999999986 0.012027 0.01352 1.0000\n N N14 1.0 0.6090399999999999 0.6538129999999996 0.853712 1.0000\n N N15 1.0 0.6082289999999996 0.6554169999999998 0.522044 1.0000\n N N16 1.0 0.608746 0.655168 0.189145 1.0000\n N N17 1.0 0.347277 0.9615209999999996 0.853536 1.0000\n N N18 1.0 0.34669599999999984 0.9598269999999998 0.52323 1.0000\n N N19 1.0 0.3474809999999996 0.9637949999999996 0.190005 1.0000\n N N20 1.0 0.3921349999999998 0.04699099999999998 0.688493 1.0000\n N N21 1.0 0.396883 0.059759999999999994 0.353624 1.0000\n N N22 1.0 0.390148 0.04826499999999999 0.019377 1.0000\n N N23 1.0 0.318902 0.312691 0.768063 1.0000\n N N24 1.0 0.308733 0.319608 0.435676 1.0000\n N N25 1.0 0.314394 0.313249 0.100351 1.0000\n N N26 1.0 0.6768709999999998 0.9893409999999997 0.931948 1.0000\n N N27 1.0 0.681982 0.9961159999999997 0.600749 1.0000\n N N28 1.0 0.6805899999999998 0.007567 0.26517 1.0000\n N N29 1.0 0.690241 0.008884999999999997 0.766784 1.0000\n N N30 1.0 0.681861 0.0003299999999999995 0.4348639999999999 1.0000\n N N31 1.0 0.688923 0.010415 0.098996 1.0000\n N N32 1.0 0.9977819999999995 0.9952559999999998 0.847321 1.0000\n N N33 1.0 0.668259 0.3341899999999999 0.796977 1.0000\n N N34 1.0 0.652396 0.3296629999999999 0.465314 1.0000\n N N35 1.0 0.657542 0.33161 0.131504 1.0000\n N N36 1.0 0.644443 0.592952 0.35418 1.0000\n N N37 1.0 0.6436 0.6027869999999996 0.689063 1.0000\n N N38 1.0 0.640387 0.602729 0.020545 1.0000\n N N39 1.0 0.9551739999999996 0.346124 0.688011 1.0000\n N N40 1.0 0.931404 0.331841 0.352208 1.0000\n N N41 1.0 0.951812 0.340192 0.011139999999999999 1.0000\n N N42 1.0 0.008692999999999968 0.678286 0.766572 1.0000\n N N43 1.0 0.018879999999999977 0.69025 0.433702 1.0000\n N N44 1.0 0.013520000000000016 0.690783 0.098696 1.0000\n N N45 1.0 0.997926 0.99586 0.516192 1.0000\n O O1 1.0 0.04425000000000002 0.382284 0.851271 1.0000\n O O2 1.0 0.04696599999999997 0.37572099999999997 0.529412 1.0000\n O O3 1.0 0.04935299999999999 0.37424 0.188015 1.0000\n", "output": "data_image0\n_chemical_formula_structural NdAl6Si30N45O3Zr\n_chemical_formula_sum \"Nd1 Al6 Si30 N45 O3 Zr1\"\n_cell_length_a 7.872321\n_cell_length_b 7.89069507\n_cell_length_c 17.14120903\n_cell_angle_alpha 90.31063566\n_cell_angle_beta 89.88884259\n_cell_angle_gamma 119.55659519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.673556 0.34387299999999993 0.269616 1.0000\n Al Al1 1.0 0.09744100000000007 0.51466 0.283666 1.0000\n Al Al2 1.0 0.927323 0.4338369999999999 0.105877 1.0000\n Al Al3 1.0 0.916666 0.4319829999999999 0.45004599999999995 1.0000\n Al Al4 1.0 0.913767 0.747184 0.679923 1.0000\n Al Al5 1.0 0.925069 0.75453 0.350292 1.0000\n Al Al6 1.0 0.914416 0.74751 0.012702 1.0000\n Si Si1 1.0 0.169618 0.240596 0.8482 1.0000\n Si Si2 1.0 0.168567 0.241039 0.519862 1.0000\n Si Si3 1.0 0.16910499999999998 0.2425509999999999 0.181847 1.0000\n Si Si4 1.0 0.08229100000000002 0.516332 0.944266 1.0000\n Si Si5 1.0 0.087538 0.518655 0.616395 1.0000\n Si Si6 1.0 0.08865499999999998 0.82812 0.846286 1.0000\n Si Si7 1.0 0.08881199999999999 0.827335 0.514761 1.0000\n Si Si8 1.0 0.08115400000000002 0.824445 0.180151 1.0000\n Si Si9 1.0 0.4858929999999998 0.5688279999999999 0.9437620000000001 1.0000\n Si Si10 1.0 0.48857799999999996 0.568237 0.613464 1.0000\n Si Si11 1.0 0.4867239999999998 0.58204 0.280852 1.0000\n Si Si12 1.0 0.42812599999999984 0.917636 0.9428179999999999 1.0000\n Si Si13 1.0 0.43149499999999985 0.9194119999999997 0.612667 1.0000\n Si Si14 1.0 0.424806 0.914594 0.279333 1.0000\n Si Si15 1.0 0.253445 0.167576 0.682773 1.0000\n Si Si16 1.0 0.24517199999999997 0.17328899999999997 0.352197 1.0000\n Si Si17 1.0 0.247801 0.167802 0.014039 1.0000\n Si Si18 1.0 0.5151149999999997 0.084573 0.778624 1.0000\n Si Si19 1.0 0.512248 0.083765 0.449032 1.0000\n Si Si20 1.0 0.508499 0.079984 0.108889 1.0000\n Si Si21 1.0 0.744433 0.909321 0.847423 1.0000\n Si Si22 1.0 0.745182 0.910596 0.51689 1.0000\n Si Si23 1.0 0.7474889999999995 0.9166939999999998 0.180282 1.0000\n Si Si24 1.0 0.836893 0.08813099999999997 0.682062 1.0000\n Si Si25 1.0 0.8352709999999998 0.088625 0.011223 1.0000\n Si Si26 1.0 0.831175 0.084143 0.351507 1.0000\n Si Si27 1.0 0.5690019999999999 0.4879939999999998 0.7778199999999998 1.0000\n Si Si28 1.0 0.562994 0.485492 0.447958 1.0000\n Si Si29 1.0 0.5634539999999999 0.4897359999999999 0.108142 1.0000\n Si Si30 1.0 0.9142169999999998 0.4340899999999998 0.775671 1.0000\n N N1 1.0 0.30999099999999996 0.31971599999999994 0.932149 1.0000\n N N2 1.0 0.31710499999999997 0.31916099999999986 0.601062 1.0000\n N N3 1.0 0.32134 0.325251 0.26708 1.0000\n N N4 1.0 0.004878000000000015 0.678515 0.925822 1.0000\n N N5 1.0 0.00501199999999982 0.6751989999999998 0.594367 1.0000\n N N6 1.0 0.989822 0.669394 0.259595 1.0000\n N N7 1.0 0.33075199999999993 0.6660609999999999 0.9574860000000001 1.0000\n N N8 1.0 0.335531 0.667902 0.627989 1.0000\n N N9 1.0 0.347831 0.681514 0.303373 1.0000\n N N10 1.0 0.006834 0.013565999999999995 0.681092 1.0000\n N N11 1.0 0.0030849999999999983 0.014340999999999996 0.347717 1.0000\n N N12 1.0 0.9980299999999995 0.9979509999999998 0.183075 1.0000\n N N13 1.0 0.0029499999999999986 0.012027 0.01352 1.0000\n N N14 1.0 0.6090399999999999 0.6538129999999996 0.853712 1.0000\n N N15 1.0 0.6082289999999996 0.6554169999999998 0.522044 1.0000\n N N16 1.0 0.608746 0.655168 0.189145 1.0000\n N N17 1.0 0.347277 0.9615209999999996 0.853536 1.0000\n N N18 1.0 0.34669599999999984 0.9598269999999998 0.52323 1.0000\n N N19 1.0 0.3474809999999996 0.9637949999999996 0.190005 1.0000\n N N20 1.0 0.3921349999999998 0.04699099999999998 0.688493 1.0000\n N N21 1.0 0.396883 0.059759999999999994 0.353624 1.0000\n N N22 1.0 0.390148 0.04826499999999999 0.019377 1.0000\n N N23 1.0 0.318902 0.312691 0.768063 1.0000\n N N24 1.0 0.308733 0.319608 0.435676 1.0000\n N N25 1.0 0.314394 0.313249 0.100351 1.0000\n N N26 1.0 0.6768709999999998 0.9893409999999997 0.931948 1.0000\n N N27 1.0 0.681982 0.9961159999999997 0.600749 1.0000\n N N28 1.0 0.6805899999999998 0.007567 0.26517 1.0000\n N N29 1.0 0.690241 0.008884999999999997 0.766784 1.0000\n N N30 1.0 0.681861 0.0003299999999999995 0.4348639999999999 1.0000\n N N31 1.0 0.688923 0.010415 0.098996 1.0000\n N N32 1.0 0.9977819999999995 0.9952559999999998 0.847321 1.0000\n N N33 1.0 0.668259 0.3341899999999999 0.796977 1.0000\n N N34 1.0 0.652396 0.3296629999999999 0.465314 1.0000\n N N35 1.0 0.657542 0.33161 0.131504 1.0000\n N N36 1.0 0.644443 0.592952 0.35418 1.0000\n N N37 1.0 0.6436 0.6027869999999996 0.689063 1.0000\n N N38 1.0 0.640387 0.602729 0.020545 1.0000\n N N39 1.0 0.9551739999999996 0.346124 0.688011 1.0000\n N N40 1.0 0.931404 0.331841 0.352208 1.0000\n N N41 1.0 0.951812 0.340192 0.011139999999999999 1.0000\n N N42 1.0 0.008692999999999968 0.678286 0.766572 1.0000\n N N43 1.0 0.018879999999999977 0.69025 0.433702 1.0000\n N N44 1.0 0.013520000000000016 0.690783 0.098696 1.0000\n N N45 1.0 0.997926 0.99586 0.516192 1.0000\n O O1 1.0 0.04425000000000002 0.382284 0.851271 1.0000\n O O2 1.0 0.04696599999999997 0.37572099999999997 0.529412 1.0000\n O O3 1.0 0.04935299999999999 0.37424 0.188015 1.0000\n Zr Zr1 1.0 0.34918155000000006 0.20030995 0.44987144999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0c08401-6391-455f-aadf-31157c1fdf00", "mp_id": "mp-774947", "action_prompt": "Insert a Xe atom in the line between atoms at indices 25 and 47, and the inserted atom must be 7.63 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Co14O36\n_chemical_formula_sum \"Li8 Ti4 Co14 O36\"\n_cell_length_a 2.896011\n_cell_length_b 8.868692\n_cell_length_c 24.938771\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.181328 0.9953699999999999 1.0000\n Li Li2 1.0 0.0 0.18772 0.2080829999999999 1.0000\n Li Li3 1.0 0.0 0.31228 0.708083 1.0000\n Li Li4 1.0 0.0 0.318672 0.49537 1.0000\n Li Li5 1.0 0.0 0.681328 0.5046299999999999 1.0000\n Li Li6 1.0 0.0 0.68772 0.2919169999999999 1.0000\n Li Li7 1.0 0.0 0.81228 0.791917 1.0000\n Li Li8 1.0 0.0 0.8186719999999998 0.00463 1.0000\n Ti Ti1 1.0 0.0 0.0028469999999999993 0.105546 1.0000\n Ti Ti2 1.0 0.0 0.497153 0.605546 1.0000\n Ti Ti3 1.0 0.0 0.502847 0.3944539999999999 1.0000\n Ti Ti4 1.0 0.0 0.997153 0.894454 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Co Co2 1.0 0.0 0.023475 0.310911 1.0000\n Co Co3 1.0 0.49999999999999994 0.140169 0.585482 1.0000\n Co Co4 1.0 0.49999999999999994 0.1459 0.8029969999999996 1.0000\n Co Co5 1.0 0.49999999999999994 0.3541 0.302997 1.0000\n Co Co6 1.0 0.49999999999999994 0.35983099999999996 0.08548199999999996 1.0000\n Co Co7 1.0 0.0 0.476525 0.810911 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.0 1.0000\n Co Co9 1.0 0.0 0.523475 0.18908899999999998 1.0000\n Co Co10 1.0 0.49999999999999994 0.6401689999999999 0.914518 1.0000\n Co Co11 1.0 0.49999999999999994 0.6459 0.6970029999999999 1.0000\n Co Co12 1.0 0.49999999999999994 0.8540999999999997 0.19700299999999996 1.0000\n Co Co13 1.0 0.49999999999999994 0.859831 0.41451799999999994 1.0000\n Co Co14 1.0 0.0 0.9765249999999999 0.689089 1.0000\n O O1 1.0 0.0 0.9964609999999999 0.424799 1.0000\n O O2 1.0 0.0 0.003539 0.575201 1.0000\n O O3 1.0 0.49999999999999994 0.044278 0.942351 1.0000\n O O4 1.0 0.49999999999999994 0.055418 0.161665 1.0000\n O O5 1.0 0.49999999999999994 0.091494 0.657374 1.0000\n O O6 1.0 0.0 0.103501 0.7557289999999999 1.0000\n O O7 1.0 0.49999999999999994 0.155364 0.509014 1.0000\n O O8 1.0 0.49999999999999994 0.147918 0.280498 1.0000\n O O9 1.0 0.0 0.186746 0.8546609999999997 1.0000\n O O10 1.0 0.0 0.22109 0.088437 1.0000\n O O11 1.0 0.0 0.27891 0.588437 1.0000\n O O12 1.0 0.0 0.313254 0.35466099999999984 1.0000\n O O13 1.0 0.49999999999999994 0.352082 0.780498 1.0000\n O O14 1.0 0.49999999999999994 0.344636 0.009014 1.0000\n O O15 1.0 0.0 0.39649899999999993 0.25572899999999993 1.0000\n O O16 1.0 0.49999999999999994 0.408506 0.157374 1.0000\n O O17 1.0 0.49999999999999994 0.444582 0.6616649999999998 1.0000\n O O18 1.0 0.49999999999999994 0.45572199999999996 0.44235099999999994 1.0000\n O O19 1.0 0.0 0.496461 0.07520099999999999 1.0000\n O O20 1.0 0.0 0.503539 0.924799 1.0000\n O O21 1.0 0.49999999999999994 0.544278 0.557649 1.0000\n O O22 1.0 0.49999999999999994 0.555418 0.338335 1.0000\n O O23 1.0 0.49999999999999994 0.591494 0.842626 1.0000\n O O24 1.0 0.0 0.603501 0.7442709999999998 1.0000\n O O25 1.0 0.49999999999999994 0.655364 0.9909859999999997 1.0000\n O O26 1.0 0.49999999999999994 0.647918 0.219502 1.0000\n O O27 1.0 0.0 0.686746 0.6453389999999999 1.0000\n O O28 1.0 0.0 0.72109 0.41156299999999985 1.0000\n O O29 1.0 0.0 0.77891 0.9115629999999997 1.0000\n O O30 1.0 0.0 0.813254 0.145339 1.0000\n O O31 1.0 0.49999999999999994 0.852082 0.719502 1.0000\n O O32 1.0 0.49999999999999994 0.844636 0.49098599999999987 1.0000\n O O33 1.0 0.0 0.896499 0.2442709999999999 1.0000\n O O34 1.0 0.49999999999999994 0.9085060000000001 0.34262599999999993 1.0000\n O O35 1.0 0.49999999999999994 0.9445820000000001 0.8383349999999998 1.0000\n O O36 1.0 0.49999999999999994 0.955722 0.057648999999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Co14O36Xe\n_chemical_formula_sum \"Li8 Ti4 Co14 O36 Xe1\"\n_cell_length_a 2.896011\n_cell_length_b 8.868692\n_cell_length_c 24.938771\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.181328 0.9953699999999999 1.0000\n Li Li2 1.0 0.0 0.18772 0.2080829999999999 1.0000\n Li Li3 1.0 0.0 0.31228 0.708083 1.0000\n Li Li4 1.0 0.0 0.318672 0.49537 1.0000\n Li Li5 1.0 0.0 0.681328 0.5046299999999999 1.0000\n Li Li6 1.0 0.0 0.68772 0.2919169999999999 1.0000\n Li Li7 1.0 0.0 0.81228 0.791917 1.0000\n Li Li8 1.0 0.0 0.8186719999999998 0.00463 1.0000\n Ti Ti1 1.0 0.0 0.0028469999999999993 0.105546 1.0000\n Ti Ti2 1.0 0.0 0.497153 0.605546 1.0000\n Ti Ti3 1.0 0.0 0.502847 0.3944539999999999 1.0000\n Ti Ti4 1.0 0.0 0.997153 0.894454 1.0000\n Co Co1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Co Co2 1.0 0.0 0.023475 0.310911 1.0000\n Co Co3 1.0 0.49999999999999994 0.140169 0.585482 1.0000\n Co Co4 1.0 0.49999999999999994 0.1459 0.8029969999999996 1.0000\n Co Co5 1.0 0.49999999999999994 0.3541 0.302997 1.0000\n Co Co6 1.0 0.49999999999999994 0.35983099999999996 0.08548199999999996 1.0000\n Co Co7 1.0 0.0 0.476525 0.810911 1.0000\n Co Co8 1.0 0.0 0.4999999999999999 0.0 1.0000\n Co Co9 1.0 0.0 0.523475 0.18908899999999998 1.0000\n Co Co10 1.0 0.49999999999999994 0.6401689999999999 0.914518 1.0000\n Co Co11 1.0 0.49999999999999994 0.6459 0.6970029999999999 1.0000\n Co Co12 1.0 0.49999999999999994 0.8540999999999997 0.19700299999999996 1.0000\n Co Co13 1.0 0.49999999999999994 0.859831 0.41451799999999994 1.0000\n Co Co14 1.0 0.0 0.9765249999999999 0.689089 1.0000\n O O1 1.0 0.0 0.9964609999999999 0.424799 1.0000\n O O2 1.0 0.0 0.003539 0.575201 1.0000\n O O3 1.0 0.49999999999999994 0.044278 0.942351 1.0000\n O O4 1.0 0.49999999999999994 0.055418 0.161665 1.0000\n O O5 1.0 0.49999999999999994 0.091494 0.657374 1.0000\n O O6 1.0 0.0 0.103501 0.7557289999999999 1.0000\n O O7 1.0 0.49999999999999994 0.155364 0.509014 1.0000\n O O8 1.0 0.49999999999999994 0.147918 0.280498 1.0000\n O O9 1.0 0.0 0.186746 0.8546609999999997 1.0000\n O O10 1.0 0.0 0.22109 0.088437 1.0000\n O O11 1.0 0.0 0.27891 0.588437 1.0000\n O O12 1.0 0.0 0.313254 0.35466099999999984 1.0000\n O O13 1.0 0.49999999999999994 0.352082 0.780498 1.0000\n O O14 1.0 0.49999999999999994 0.344636 0.009014 1.0000\n O O15 1.0 0.0 0.39649899999999993 0.25572899999999993 1.0000\n O O16 1.0 0.49999999999999994 0.408506 0.157374 1.0000\n O O17 1.0 0.49999999999999994 0.444582 0.6616649999999998 1.0000\n O O18 1.0 0.49999999999999994 0.45572199999999996 0.44235099999999994 1.0000\n O O19 1.0 0.0 0.496461 0.07520099999999999 1.0000\n O O20 1.0 0.0 0.503539 0.924799 1.0000\n O O21 1.0 0.49999999999999994 0.544278 0.557649 1.0000\n O O22 1.0 0.49999999999999994 0.555418 0.338335 1.0000\n O O23 1.0 0.49999999999999994 0.591494 0.842626 1.0000\n O O24 1.0 0.0 0.603501 0.7442709999999998 1.0000\n O O25 1.0 0.49999999999999994 0.655364 0.9909859999999997 1.0000\n O O26 1.0 0.49999999999999994 0.647918 0.219502 1.0000\n O O27 1.0 0.0 0.686746 0.6453389999999999 1.0000\n O O28 1.0 0.0 0.72109 0.41156299999999985 1.0000\n O O29 1.0 0.0 0.77891 0.9115629999999997 1.0000\n O O30 1.0 0.0 0.813254 0.145339 1.0000\n O O31 1.0 0.49999999999999994 0.852082 0.719502 1.0000\n O O32 1.0 0.49999999999999994 0.844636 0.49098599999999987 1.0000\n O O33 1.0 0.0 0.896499 0.2442709999999999 1.0000\n O O34 1.0 0.49999999999999994 0.9085060000000001 0.34262599999999993 1.0000\n O O35 1.0 0.49999999999999994 0.9445820000000001 0.8383349999999998 1.0000\n O O36 1.0 0.49999999999999994 0.955722 0.057648999999999985 1.0000\n Xe Xe1 1.0 0.39649999999999996 0.6425871489999999 0.410941078 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e0edc6e-0a5b-4831-9f25-04c7fa2dae33", "mp_id": "mp-1112428", "action_prompt": "Insert a S atom in the line between atoms at indices 9 and 6, and the inserted atom must be 0.56 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2EuAuCl6\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2EuAuCl6S\n_chemical_formula_sum \"K2 Eu1 Au1 Cl6 S1\"\n_cell_length_a 7.631531\n_cell_length_b 7.6315315\n_cell_length_c 7.6315312099999995\n_cell_angle_alpha 59.999999790000004\n_cell_angle_beta 59.99999656\n_cell_angle_gamma 59.99999782\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999983 0.25 0.25 1.0000\n K K2 1.0 0.7500000000000001 0.7499999999999997 0.7499999999999998 1.0000\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.4999999999999999 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.25322 0.74678 0.25322 1.0000\n Cl Cl2 1.0 0.7467799999999999 0.74678 0.25322 1.0000\n Cl Cl3 1.0 0.7467799999999998 0.25322000000000006 0.7467799999999998 1.0000\n Cl Cl4 1.0 0.7467799999999997 0.25322 0.25322 1.0000\n Cl Cl5 1.0 0.2532200000000002 0.74678 0.7467799999999998 1.0000\n Cl Cl6 1.0 0.25322000000000006 0.25322000000000006 0.7467799999999998 1.0000\n S S1 1.0 0.32676044000000004 0.25322000000000006 0.7467799999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0fde0838-538e-461b-8851-8760bfc72e2e", "mp_id": "mp-1246630", "action_prompt": "Insert a Cr atom in the line between atoms at indices 23 and 5, and the inserted atom must be 1.72 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca14Pt2N12\n_chemical_formula_sum \"Ca14 Pt2 N12\"\n_cell_length_a 6.33254985\n_cell_length_b 9.11908289\n_cell_length_c 9.11908289\n_cell_angle_alpha 82.20883846\n_cell_angle_beta 69.68298343\n_cell_angle_gamma 69.68298343\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.27617003 0.95200428 0.04799572 1.0000\n Ca Ca2 1.0 0.7238299700000003 0.04799571999999999 0.9520042799999999 1.0000\n Ca Ca3 1.0 0.22382996999999993 0.45200428 0.54799572 1.0000\n Ca Ca4 1.0 0.77617003 0.54799572 0.45200428 1.0000\n Ca Ca5 1.0 0.7655090200000002 0.1510229 0.58665193 1.0000\n Ca Ca6 1.0 0.49681515 0.58665193 0.1510229 1.0000\n Ca Ca7 1.0 0.7344909800000001 0.9133480699999998 0.3489771000000001 1.0000\n Ca Ca8 1.0 0.0031848499999999965 0.3489771 0.91334807 1.0000\n Ca Ca9 1.0 0.23449098000000007 0.8489771 0.41334807 1.0000\n Ca Ca10 1.0 0.5031848500000007 0.41334806999999985 0.8489771 1.0000\n Ca Ca11 1.0 0.26550902 0.08665193 0.6510229 1.0000\n Ca Ca12 1.0 0.9968151500000002 0.6510229 0.08665193 1.0000\n Ca Ca13 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ca Ca14 1.0 0.7500000000000003 0.7499999999999997 0.75 1.0000\n Pt Pt1 1.0 0.7500000000000002 0.25 0.25 1.0000\n Pt Pt2 1.0 0.2500000000000003 0.7499999999999997 0.75 1.0000\n N N1 1.0 0.002057400000000037 0.07086314999999994 0.31612799 1.0000\n N N2 1.0 0.6109524500000001 0.31612799 0.07086315 1.0000\n N N3 1.0 0.4979426 0.18387201 0.42913685 1.0000\n N N4 1.0 0.88904755 0.42913685 0.18387201 1.0000\n N N5 1.0 0.9979426000000013 0.9291368499999999 0.68387201 1.0000\n N N6 1.0 0.38904755000000035 0.6838720099999996 0.92913685 1.0000\n N N7 1.0 0.5020574000000001 0.81612799 0.57086315 1.0000\n N N8 1.0 0.11095245000000005 0.57086315 0.81612799 1.0000\n N N9 1.0 0.8908506900000001 0.3559260599999998 0.64407394 1.0000\n N N10 1.0 0.10914931000000001 0.64407394 0.35592606 1.0000\n N N11 1.0 0.6091493100000002 0.8559260599999998 0.14407394 1.0000\n N N12 1.0 0.39085068999999983 0.14407393999999998 0.85592606 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca14Pt2N12Cr\n_chemical_formula_sum \"Ca14 Pt2 N12 Cr1\"\n_cell_length_a 6.33254985\n_cell_length_b 9.11908289\n_cell_length_c 9.11908289\n_cell_angle_alpha 82.20883846\n_cell_angle_beta 69.68298343\n_cell_angle_gamma 69.68298343\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.27617003 0.95200428 0.04799572 1.0000\n Ca Ca2 1.0 0.7238299700000003 0.04799571999999999 0.9520042799999999 1.0000\n Ca Ca3 1.0 0.22382996999999993 0.45200428 0.54799572 1.0000\n Ca Ca4 1.0 0.77617003 0.54799572 0.45200428 1.0000\n Ca Ca5 1.0 0.7655090200000002 0.1510229 0.58665193 1.0000\n Ca Ca6 1.0 0.49681515 0.58665193 0.1510229 1.0000\n Ca Ca7 1.0 0.7344909800000001 0.9133480699999998 0.3489771000000001 1.0000\n Ca Ca8 1.0 0.0031848499999999965 0.3489771 0.91334807 1.0000\n Ca Ca9 1.0 0.23449098000000007 0.8489771 0.41334807 1.0000\n Ca Ca10 1.0 0.5031848500000007 0.41334806999999985 0.8489771 1.0000\n Ca Ca11 1.0 0.26550902 0.08665193 0.6510229 1.0000\n Ca Ca12 1.0 0.9968151500000002 0.6510229 0.08665193 1.0000\n Ca Ca13 1.0 0.24999999999999992 0.25 0.25 1.0000\n Ca Ca14 1.0 0.7500000000000003 0.7499999999999997 0.75 1.0000\n Pt Pt1 1.0 0.7500000000000002 0.25 0.25 1.0000\n Pt Pt2 1.0 0.2500000000000003 0.7499999999999997 0.75 1.0000\n N N1 1.0 0.002057400000000037 0.07086314999999994 0.31612799 1.0000\n N N2 1.0 0.6109524500000001 0.31612799 0.07086315 1.0000\n N N3 1.0 0.4979426 0.18387201 0.42913685 1.0000\n N N4 1.0 0.88904755 0.42913685 0.18387201 1.0000\n N N5 1.0 0.9979426000000013 0.9291368499999999 0.68387201 1.0000\n N N6 1.0 0.38904755000000035 0.6838720099999996 0.92913685 1.0000\n N N7 1.0 0.5020574000000001 0.81612799 0.57086315 1.0000\n N N8 1.0 0.11095245000000005 0.57086315 0.81612799 1.0000\n N N9 1.0 0.8908506900000001 0.3559260599999998 0.64407394 1.0000\n N N10 1.0 0.10914931000000001 0.64407394 0.35592606 1.0000\n N N11 1.0 0.6091493100000002 0.8559260599999998 0.14407394 1.0000\n N N12 1.0 0.39085068999999983 0.14407393999999998 0.85592606 1.0000\n Cr Cr1 1.0 0.22748298540000003 0.5756313615599999 0.61526625282 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6830286-e53f-49b8-a544-ffed1ef32b62", "mp_id": "mp-774323", "action_prompt": "Insert a Rg atom in the line between atoms at indices 28 and 8, and the inserted atom must be 1.28 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnV3P8O28\n_chemical_formula_sum \"Li4 Mn1 V3 P8 O28\"\n_cell_length_a 9.59318342\n_cell_length_b 9.6385449\n_cell_length_c 7.16138384\n_cell_angle_alpha 79.76081101\n_cell_angle_beta 79.1205151\n_cell_angle_gamma 119.11758347999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.069336 0.430125 0.324671 1.0000\n Li Li2 1.0 0.318292 0.18075900000000003 0.674514 1.0000\n Li Li3 1.0 0.567611 0.9288659999999999 0.324861 1.0000\n Li Li4 1.0 0.82042 0.6822189999999999 0.6747530000000003 1.0000\n Mn Mn1 1.0 0.25888 0.25774 0.267961 1.0000\n V V1 1.0 0.7566530000000001 0.7564800000000002 0.271585 1.0000\n V V2 1.0 0.49423799999999996 0.9943249999999999 0.7275750000000001 1.0000\n V V3 1.0 0.993458 0.492377 0.727974 1.0000\n P P1 1.0 0.34925900000000004 0.528283 0.522851 1.0000\n P P2 1.0 0.85043 0.029389999999999993 0.521488 1.0000\n P P3 1.0 0.670523 0.455127 0.08684 1.0000\n P P4 1.0 0.17228700000000013 0.9553260000000001 0.087731 1.0000\n P P5 1.0 0.294302 0.58146 0.9136740000000001 1.0000\n P P6 1.0 0.7948369999999999 0.07866899999999989 0.9139200000000003 1.0000\n P P7 1.0 0.2196110000000002 0.8999710000000001 0.481842 1.0000\n P P8 1.0 0.720477 0.40135 0.47798400000000013 1.0000\n O O1 1.0 0.19013800000000003 0.123917 0.084333 1.0000\n O O2 1.0 0.01692400000000002 0.19336400000000004 0.391882 1.0000\n O O3 1.0 0.203127 0.045251 0.505053 1.0000\n O O4 1.0 0.277972 0.48218 0.114686 1.0000\n O O5 1.0 0.48669399999999996 0.310901 0.144891 1.0000\n O O6 1.0 0.33553999999999995 0.3716209999999999 0.48131600000000013 1.0000\n O O7 1.0 0.199393 0.541599 0.5064540000000001 1.0000\n O O8 1.0 0.7002279999999999 0.042749 0.50594 1.0000\n O O9 1.0 0.556973 0.23505599999999996 0.605044 1.0000\n O O10 1.0 0.0563219999999999 0.7311429999999999 0.6046190000000004 1.0000\n O O11 1.0 0.625611 0.059347999999999984 0.916534 1.0000\n O O12 1.0 0.1250199999999999 0.561287 0.913608 1.0000\n O O13 1.0 0.345255 0.49898900000000007 0.7533040000000002 1.0000\n O O14 1.0 0.7517479999999999 0.405447 0.24669500000000005 1.0000\n O O15 1.0 0.251989 0.906495 0.248845 1.0000\n O O16 1.0 0.688434 0.622307 0.085281 1.0000\n O O17 1.0 0.515795 0.692534 0.3954070000000001 1.0000\n O O18 1.0 0.707375 0.551103 0.4940320000000002 1.0000\n O O19 1.0 0.8784559999999999 0.41682899999999995 0.5172770000000001 1.0000\n O O20 1.0 0.379164 0.915696 0.517555 1.0000\n O O21 1.0 0.9370409999999995 0.261227 0.8510730000000001 1.0000\n O O22 1.0 0.438142 0.764418 0.8467060000000001 1.0000\n O O23 1.0 0.2754329999999999 0.970181 0.8871320000000003 1.0000\n O O24 1.0 0.7751310000000001 0.471988 0.885879 1.0000\n O O25 1.0 0.778256 0.974861 0.11374200000000002 1.0000\n O O26 1.0 0.988569 0.813121 0.148587 1.0000\n O O27 1.0 0.8334939999999998 0.871524 0.48167300000000013 1.0000\n O O28 1.0 0.845586 0.997973 0.752225 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnV3P8O28Rg\n_chemical_formula_sum \"Li4 Mn1 V3 P8 O28 Rg1\"\n_cell_length_a 9.59318342\n_cell_length_b 9.6385449\n_cell_length_c 7.16138384\n_cell_angle_alpha 79.76081101\n_cell_angle_beta 79.1205151\n_cell_angle_gamma 119.11758347999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.069336 0.430125 0.324671 1.0000\n Li Li2 1.0 0.318292 0.18075900000000003 0.674514 1.0000\n Li Li3 1.0 0.567611 0.9288659999999999 0.324861 1.0000\n Li Li4 1.0 0.82042 0.6822189999999999 0.6747530000000003 1.0000\n Mn Mn1 1.0 0.25888 0.25774 0.267961 1.0000\n V V1 1.0 0.7566530000000001 0.7564800000000002 0.271585 1.0000\n V V2 1.0 0.49423799999999996 0.9943249999999999 0.7275750000000001 1.0000\n V V3 1.0 0.993458 0.492377 0.727974 1.0000\n P P1 1.0 0.34925900000000004 0.528283 0.522851 1.0000\n P P2 1.0 0.85043 0.029389999999999993 0.521488 1.0000\n P P3 1.0 0.670523 0.455127 0.08684 1.0000\n P P4 1.0 0.17228700000000013 0.9553260000000001 0.087731 1.0000\n P P5 1.0 0.294302 0.58146 0.9136740000000001 1.0000\n P P6 1.0 0.7948369999999999 0.07866899999999989 0.9139200000000003 1.0000\n P P7 1.0 0.2196110000000002 0.8999710000000001 0.481842 1.0000\n P P8 1.0 0.720477 0.40135 0.47798400000000013 1.0000\n O O1 1.0 0.19013800000000003 0.123917 0.084333 1.0000\n O O2 1.0 0.01692400000000002 0.19336400000000004 0.391882 1.0000\n O O3 1.0 0.203127 0.045251 0.505053 1.0000\n O O4 1.0 0.277972 0.48218 0.114686 1.0000\n O O5 1.0 0.48669399999999996 0.310901 0.144891 1.0000\n O O6 1.0 0.33553999999999995 0.3716209999999999 0.48131600000000013 1.0000\n O O7 1.0 0.199393 0.541599 0.5064540000000001 1.0000\n O O8 1.0 0.7002279999999999 0.042749 0.50594 1.0000\n O O9 1.0 0.556973 0.23505599999999996 0.605044 1.0000\n O O10 1.0 0.0563219999999999 0.7311429999999999 0.6046190000000004 1.0000\n O O11 1.0 0.625611 0.059347999999999984 0.916534 1.0000\n O O12 1.0 0.1250199999999999 0.561287 0.913608 1.0000\n O O13 1.0 0.345255 0.49898900000000007 0.7533040000000002 1.0000\n O O14 1.0 0.7517479999999999 0.405447 0.24669500000000005 1.0000\n O O15 1.0 0.251989 0.906495 0.248845 1.0000\n O O16 1.0 0.688434 0.622307 0.085281 1.0000\n O O17 1.0 0.515795 0.692534 0.3954070000000001 1.0000\n O O18 1.0 0.707375 0.551103 0.4940320000000002 1.0000\n O O19 1.0 0.8784559999999999 0.41682899999999995 0.5172770000000001 1.0000\n O O20 1.0 0.379164 0.915696 0.517555 1.0000\n O O21 1.0 0.9370409999999995 0.261227 0.8510730000000001 1.0000\n O O22 1.0 0.438142 0.764418 0.8467060000000001 1.0000\n O O23 1.0 0.2754329999999999 0.970181 0.8871320000000003 1.0000\n O O24 1.0 0.7751310000000001 0.471988 0.885879 1.0000\n O O25 1.0 0.778256 0.974861 0.11374200000000002 1.0000\n O O26 1.0 0.988569 0.813121 0.148587 1.0000\n O O27 1.0 0.8334939999999998 0.871524 0.48167300000000013 1.0000\n O O28 1.0 0.845586 0.997973 0.752225 1.0000\n Rg Rg1 1.0 0.348442184 0.522307024 0.569863412 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89bf506f-c53b-4d54-8c4e-66d706c41c20", "mp_id": "mp-1238912", "action_prompt": "Insert a Og atom in the line between atoms at indices 2 and 5, and the inserted atom must be 1.63 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3CoF6\n_chemical_formula_sum \"Zr3 Co1 F6\"\n_cell_length_a 6.99722318\n_cell_length_b 5.2410949\n_cell_length_c 11.21304371\n_cell_angle_alpha 100.66629732\n_cell_angle_beta 121.83991844\n_cell_angle_gamma 130.9559842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Zr Zr3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.13048800000000013 0.48570500000000016 0.8680590000000001 1.0000\n F F2 1.0 0.869512 0.514295 0.131941 1.0000\n F F3 1.0 0.866935 0.740985 0.613127 1.0000\n F F4 1.0 0.13306500000000018 0.25901400000000024 0.38687300000000013 1.0000\n F F5 1.0 0.1775299999999998 0.5717849999999997 0.650841 1.0000\n F F6 1.0 0.8224700000000001 0.42821499999999996 0.34915900000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3CoF6Og\n_chemical_formula_sum \"Zr3 Co1 F6 Og1\"\n_cell_length_a 6.99722318\n_cell_length_b 5.2410949\n_cell_length_c 11.21304371\n_cell_angle_alpha 100.66629732\n_cell_angle_beta 121.83991844\n_cell_angle_gamma 130.9559842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Zr Zr3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.13048800000000013 0.48570500000000016 0.8680590000000001 1.0000\n F F2 1.0 0.869512 0.514295 0.131941 1.0000\n F F3 1.0 0.866935 0.740985 0.613127 1.0000\n F F4 1.0 0.13306500000000018 0.25901400000000024 0.38687300000000013 1.0000\n F F5 1.0 0.1775299999999998 0.5717849999999997 0.650841 1.0000\n F F6 1.0 0.8224700000000001 0.42821499999999996 0.34915900000000005 1.0000\n Og Og1 1.0 0.26346213599999996 0.504331385 0.039978123000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28b7750f-16b1-4f07-ad5b-2f9451bd4a75", "mp_id": "mp-1045008", "action_prompt": "Insert a V atom in the line between atoms at indices 12 and 1, and the inserted atom must be 1.31 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2AlW3O7\n_chemical_formula_sum \"Ba2 Al1 W3 O7\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2AlW3O7V\n_chemical_formula_sum \"Ba2 Al1 W3 O7 V1\"\n_cell_length_a 3.44532\n_cell_length_b 4.161211\n_cell_length_c 13.564674\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.49999999999999994 0.809725 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.49999999999999994 0.19027499999999992 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n W W1 1.0 0.0 0.0 0.594031 1.0000\n W W2 1.0 0.0 0.0 0.0 1.0000\n W W3 1.0 0.0 0.0 0.405969 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.674973 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.325027 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.6230349999999999 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.3769649999999999 1.0000\n O O6 1.0 0.0 0.0 0.858584 1.0000\n O O7 1.0 0.0 0.0 0.141416 1.0000\n V V1 1.0 0.23499999999999996 0.23499999999999993 0.16437972999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9ae8eab-beda-4ea9-82f3-91d07857569c", "mp_id": "mp-760233", "action_prompt": "Insert a Sr atom in the line between atoms at indices 1 and 28, and the inserted atom must be 1.16 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2CrNi3P6O24\n_chemical_formula_sum \"Mn2 Cr1 Ni3 P6 O24\"\n_cell_length_a 8.56250533\n_cell_length_b 8.56250533\n_cell_length_c 8.562505219999998\n_cell_angle_alpha 60.58376907\n_cell_angle_beta 60.58376907\n_cell_angle_gamma 60.5837645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001711 0.0017109999999999998 0.001711 1.0000\n Mn Mn2 1.0 0.5002589999999999 0.500259 0.500259 1.0000\n Cr Cr1 1.0 0.858179 0.8581789999999999 0.858179 1.0000\n Ni Ni1 1.0 0.14328700000000003 0.143287 0.143287 1.0000\n Ni Ni2 1.0 0.35775300000000004 0.35775299999999993 0.357753 1.0000\n Ni Ni3 1.0 0.6430020000000001 0.643002 0.643002 1.0000\n P P1 1.0 0.7502679999999999 0.043223000000000004 0.458618 1.0000\n P P2 1.0 0.04322300000000005 0.45861799999999997 0.750268 1.0000\n P P3 1.0 0.4586180000000004 0.7502679999999997 0.043223 1.0000\n P P4 1.0 0.5427960000000001 0.249463 0.955734 1.0000\n P P5 1.0 0.955733999999999 0.5427959999999997 0.249463 1.0000\n P P6 1.0 0.24946299999999996 0.9557340000000001 0.542796 1.0000\n O O1 1.0 0.3105760000000001 0.10905299999999998 0.513957 1.0000\n O O2 1.0 0.513957 0.31057599999999996 0.109053 1.0000\n O O3 1.0 0.9114240000000001 0.056817000000000006 0.26172 1.0000\n O O4 1.0 0.10905300000000016 0.5139569999999997 0.310576 1.0000\n O O5 1.0 0.8189459999999998 0.997311 0.6178540000000002 1.0000\n O O6 1.0 0.591379 0.24066699999999996 0.4514430000000001 1.0000\n O O7 1.0 0.05681699999999996 0.2617199999999999 0.9114240000000002 1.0000\n O O8 1.0 0.240667 0.451443 0.591379 1.0000\n O O9 1.0 0.389058 0.18581800000000004 0.986783 1.0000\n O O10 1.0 0.4514430000000001 0.5913789999999998 0.24066700000000005 1.0000\n O O11 1.0 0.7437110000000001 0.086071 0.934541 1.0000\n O O12 1.0 0.986783 0.389058 0.185818 1.0000\n O O13 1.0 0.9973110000000001 0.617854 0.818946 1.0000\n O O14 1.0 0.26172 0.911424 0.056817 1.0000\n O O15 1.0 0.5611789999999999 0.407678 0.754681 1.0000\n O O16 1.0 0.6178540000000001 0.818946 0.997311 1.0000\n O O17 1.0 0.754681 0.561179 0.407678 1.0000\n O O18 1.0 0.9345410000000002 0.7437109999999998 0.086071 1.0000\n O O19 1.0 0.4076780000000001 0.7546809999999999 0.561179 1.0000\n O O20 1.0 0.18581800000000018 0.9867829999999999 0.389058 1.0000\n O O21 1.0 0.8913890000000005 0.48971599999999965 0.683934 1.0000\n O O22 1.0 0.0860710000000001 0.9345410000000001 0.743711 1.0000\n O O23 1.0 0.4897160000000005 0.6839339999999997 0.891389 1.0000\n O O24 1.0 0.683934 0.891389 0.48971600000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2CrNi3P6O24Sr\n_chemical_formula_sum \"Mn2 Cr1 Ni3 P6 O24 Sr1\"\n_cell_length_a 8.56250533\n_cell_length_b 8.56250533\n_cell_length_c 8.562505219999998\n_cell_angle_alpha 60.58376907\n_cell_angle_beta 60.58376907\n_cell_angle_gamma 60.5837645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001711 0.0017109999999999998 0.001711 1.0000\n Mn Mn2 1.0 0.5002589999999999 0.500259 0.500259 1.0000\n Cr Cr1 1.0 0.858179 0.8581789999999999 0.858179 1.0000\n Ni Ni1 1.0 0.14328700000000003 0.143287 0.143287 1.0000\n Ni Ni2 1.0 0.35775300000000004 0.35775299999999993 0.357753 1.0000\n Ni Ni3 1.0 0.6430020000000001 0.643002 0.643002 1.0000\n P P1 1.0 0.7502679999999999 0.043223000000000004 0.458618 1.0000\n P P2 1.0 0.04322300000000005 0.45861799999999997 0.750268 1.0000\n P P3 1.0 0.4586180000000004 0.7502679999999997 0.043223 1.0000\n P P4 1.0 0.5427960000000001 0.249463 0.955734 1.0000\n P P5 1.0 0.955733999999999 0.5427959999999997 0.249463 1.0000\n P P6 1.0 0.24946299999999996 0.9557340000000001 0.542796 1.0000\n O O1 1.0 0.3105760000000001 0.10905299999999998 0.513957 1.0000\n O O2 1.0 0.513957 0.31057599999999996 0.109053 1.0000\n O O3 1.0 0.9114240000000001 0.056817000000000006 0.26172 1.0000\n O O4 1.0 0.10905300000000016 0.5139569999999997 0.310576 1.0000\n O O5 1.0 0.8189459999999998 0.997311 0.6178540000000002 1.0000\n O O6 1.0 0.591379 0.24066699999999996 0.4514430000000001 1.0000\n O O7 1.0 0.05681699999999996 0.2617199999999999 0.9114240000000002 1.0000\n O O8 1.0 0.240667 0.451443 0.591379 1.0000\n O O9 1.0 0.389058 0.18581800000000004 0.986783 1.0000\n O O10 1.0 0.4514430000000001 0.5913789999999998 0.24066700000000005 1.0000\n O O11 1.0 0.7437110000000001 0.086071 0.934541 1.0000\n O O12 1.0 0.986783 0.389058 0.185818 1.0000\n O O13 1.0 0.9973110000000001 0.617854 0.818946 1.0000\n O O14 1.0 0.26172 0.911424 0.056817 1.0000\n O O15 1.0 0.5611789999999999 0.407678 0.754681 1.0000\n O O16 1.0 0.6178540000000001 0.818946 0.997311 1.0000\n O O17 1.0 0.754681 0.561179 0.407678 1.0000\n O O18 1.0 0.9345410000000002 0.7437109999999998 0.086071 1.0000\n O O19 1.0 0.4076780000000001 0.7546809999999999 0.561179 1.0000\n O O20 1.0 0.18581800000000018 0.9867829999999999 0.389058 1.0000\n O O21 1.0 0.8913890000000005 0.48971599999999965 0.683934 1.0000\n O O22 1.0 0.0860710000000001 0.9345410000000001 0.743711 1.0000\n O O23 1.0 0.4897160000000005 0.6839339999999997 0.891389 1.0000\n O O24 1.0 0.683934 0.891389 0.48971600000000004 1.0000\n Sr Sr1 1.0 0.6373924580000001 0.53309488 0.450357841 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07414aa7-b02a-4854-be80-0bf30f95d2c9", "mp_id": "mp-1181218", "action_prompt": "Insert a Ne atom in the line between atoms at indices 28 and 21, and the inserted atom must be 2.59 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn10Si10O30\n_chemical_formula_sum \"Mn10 Si10 O30\"\n_cell_length_a 5.97153001\n_cell_length_b 8.86198514\n_cell_length_c 13.087677069999998\n_cell_angle_alpha 112.81467957\n_cell_angle_beta 90.94879757999999\n_cell_angle_gamma 90.32204255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.131776 0.20084300000000008 0.314875 1.0000\n Mn Mn2 1.0 0.8203449999999999 0.376334 0.143161 1.0000\n Mn Mn3 1.0 0.17965499999999998 0.6236659999999999 0.8568389999999999 1.0000\n Mn Mn4 1.0 0.21328399999999995 0.44768400000000025 0.58214 1.0000\n Mn Mn5 1.0 0.349176 0.24198500000000006 0.726188 1.0000\n Mn Mn6 1.0 0.7867159999999999 0.552316 0.41785999999999995 1.0000\n Mn Mn7 1.0 0.650824 0.758015 0.273812 1.0000\n Mn Mn8 1.0 0.0 0.0 0.0 1.0000\n Mn Mn9 1.0 0.8682239999999999 0.7991570000000003 0.685125 1.0000\n Mn Mn10 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si1 1.0 0.781867 0.689045 0.034416 1.0000\n Si Si2 1.0 0.576118 0.035201 0.189657 1.0000\n Si Si3 1.0 0.638691 0.2109970000000001 0.434884 1.0000\n Si Si4 1.0 0.361309 0.789003 0.565116 1.0000\n Si Si5 1.0 0.86488 0.16921100000000008 0.63738 1.0000\n Si Si6 1.0 0.218133 0.3109550000000001 0.965584 1.0000\n Si Si7 1.0 0.680807 0.5112630000000004 0.779444 1.0000\n Si Si8 1.0 0.13512 0.830789 0.36262 1.0000\n Si Si9 1.0 0.319193 0.488737 0.22055599999999997 1.0000\n Si Si10 1.0 0.423882 0.9647990000000001 0.810343 1.0000\n O O1 1.0 0.7618349999999999 0.12399300000000002 0.138395 1.0000\n O O2 1.0 0.668718 0.9153350000000001 0.8445419999999999 1.0000\n O O3 1.0 0.4029249999999999 0.16091899999999998 0.900073 1.0000\n O O4 1.0 0.09188999999999999 0.983384 0.330845 1.0000\n O O5 1.0 0.096502 0.257435 0.624247 1.0000\n O O6 1.0 0.290973 0.6924380000000001 0.260706 1.0000\n O O7 1.0 0.191802 0.398527 0.878774 1.0000\n O O8 1.0 0.10684399999999998 0.40665599999999996 0.25668799999999997 1.0000\n O O9 1.0 0.331282 0.084665 0.155458 1.0000\n O O10 1.0 0.0036409999999999984 0.770877 0.005099 1.0000\n O O11 1.0 0.39863700000000013 0.2995460000000001 0.444506 1.0000\n O O12 1.0 0.652012 0.581249 0.916053 1.0000\n O O13 1.0 0.9963589999999999 0.22912300000000016 0.994901 1.0000\n O O14 1.0 0.613493 0.03827300000000001 0.314109 1.0000\n O O15 1.0 0.709027 0.307562 0.739294 1.0000\n O O16 1.0 0.347988 0.418751 0.08394699999999998 1.0000\n O O17 1.0 0.847888 0.3219810000000002 0.421608 1.0000\n O O18 1.0 0.601363 0.7004540000000002 0.555494 1.0000\n O O19 1.0 0.893156 0.593345 0.743312 1.0000\n O O20 1.0 0.597075 0.8390809999999999 0.09992699999999997 1.0000\n O O21 1.0 0.9081099999999999 0.016615999999999985 0.669155 1.0000\n O O22 1.0 0.238165 0.876007 0.861605 1.0000\n O O23 1.0 0.152112 0.678019 0.578392 1.0000\n O O24 1.0 0.808198 0.601473 0.12122599999999997 1.0000\n O O25 1.0 0.38650699999999993 0.961727 0.6858909999999999 1.0000\n O O26 1.0 0.307991 0.8630060000000002 0.47072 1.0000\n O O27 1.0 0.903498 0.7425649999999999 0.37575299999999995 1.0000\n O O28 1.0 0.692009 0.136994 0.52928 1.0000\n O O29 1.0 0.570692 0.47786700000000004 0.26966499999999993 1.0000\n O O30 1.0 0.42930799999999997 0.5221330000000001 0.7303349999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn10Si10O30Ne\n_chemical_formula_sum \"Mn10 Si10 O30 Ne1\"\n_cell_length_a 5.97153001\n_cell_length_b 8.86198514\n_cell_length_c 13.087677069999998\n_cell_angle_alpha 112.81467957\n_cell_angle_beta 90.94879757999999\n_cell_angle_gamma 90.32204255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.131776 0.20084300000000008 0.314875 1.0000\n Mn Mn2 1.0 0.8203449999999999 0.376334 0.143161 1.0000\n Mn Mn3 1.0 0.17965499999999998 0.6236659999999999 0.8568389999999999 1.0000\n Mn Mn4 1.0 0.21328399999999995 0.44768400000000025 0.58214 1.0000\n Mn Mn5 1.0 0.349176 0.24198500000000006 0.726188 1.0000\n Mn Mn6 1.0 0.7867159999999999 0.552316 0.41785999999999995 1.0000\n Mn Mn7 1.0 0.650824 0.758015 0.273812 1.0000\n Mn Mn8 1.0 0.0 0.0 0.0 1.0000\n Mn Mn9 1.0 0.8682239999999999 0.7991570000000003 0.685125 1.0000\n Mn Mn10 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si1 1.0 0.781867 0.689045 0.034416 1.0000\n Si Si2 1.0 0.576118 0.035201 0.189657 1.0000\n Si Si3 1.0 0.638691 0.2109970000000001 0.434884 1.0000\n Si Si4 1.0 0.361309 0.789003 0.565116 1.0000\n Si Si5 1.0 0.86488 0.16921100000000008 0.63738 1.0000\n Si Si6 1.0 0.218133 0.3109550000000001 0.965584 1.0000\n Si Si7 1.0 0.680807 0.5112630000000004 0.779444 1.0000\n Si Si8 1.0 0.13512 0.830789 0.36262 1.0000\n Si Si9 1.0 0.319193 0.488737 0.22055599999999997 1.0000\n Si Si10 1.0 0.423882 0.9647990000000001 0.810343 1.0000\n O O1 1.0 0.7618349999999999 0.12399300000000002 0.138395 1.0000\n O O2 1.0 0.668718 0.9153350000000001 0.8445419999999999 1.0000\n O O3 1.0 0.4029249999999999 0.16091899999999998 0.900073 1.0000\n O O4 1.0 0.09188999999999999 0.983384 0.330845 1.0000\n O O5 1.0 0.096502 0.257435 0.624247 1.0000\n O O6 1.0 0.290973 0.6924380000000001 0.260706 1.0000\n O O7 1.0 0.191802 0.398527 0.878774 1.0000\n O O8 1.0 0.10684399999999998 0.40665599999999996 0.25668799999999997 1.0000\n O O9 1.0 0.331282 0.084665 0.155458 1.0000\n O O10 1.0 0.0036409999999999984 0.770877 0.005099 1.0000\n O O11 1.0 0.39863700000000013 0.2995460000000001 0.444506 1.0000\n O O12 1.0 0.652012 0.581249 0.916053 1.0000\n O O13 1.0 0.9963589999999999 0.22912300000000016 0.994901 1.0000\n O O14 1.0 0.613493 0.03827300000000001 0.314109 1.0000\n O O15 1.0 0.709027 0.307562 0.739294 1.0000\n O O16 1.0 0.347988 0.418751 0.08394699999999998 1.0000\n O O17 1.0 0.847888 0.3219810000000002 0.421608 1.0000\n O O18 1.0 0.601363 0.7004540000000002 0.555494 1.0000\n O O19 1.0 0.893156 0.593345 0.743312 1.0000\n O O20 1.0 0.597075 0.8390809999999999 0.09992699999999997 1.0000\n O O21 1.0 0.9081099999999999 0.016615999999999985 0.669155 1.0000\n O O22 1.0 0.238165 0.876007 0.861605 1.0000\n O O23 1.0 0.152112 0.678019 0.578392 1.0000\n O O24 1.0 0.808198 0.601473 0.12122599999999997 1.0000\n O O25 1.0 0.38650699999999993 0.961727 0.6858909999999999 1.0000\n O O26 1.0 0.307991 0.8630060000000002 0.47072 1.0000\n O O27 1.0 0.903498 0.7425649999999999 0.37575299999999995 1.0000\n O O28 1.0 0.692009 0.136994 0.52928 1.0000\n O O29 1.0 0.570692 0.47786700000000004 0.26966499999999993 1.0000\n O O30 1.0 0.42930799999999997 0.5221330000000001 0.7303349999999997 1.0000\n Ne Ne1 1.0 0.4247517719999999 0.31476059 0.34633426799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb0c8bba-64d3-43c1-bc35-444beef61dc7", "mp_id": "mp-767746", "action_prompt": "Insert a Sb atom in the line between atoms at indices 27 and 30, and the inserted atom must be 3.84 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16\n_chemical_formula_sum \"Li12 Mn2 Fe3 O16\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16Sb\n_chemical_formula_sum \"Li12 Mn2 Fe3 O16 Sb1\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n Sb Sb1 1.0 0.493839264 0.14472976000000004 0.299687592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "009b0451-4fa0-488b-9ffb-bf4f023cd3db", "mp_id": "mp-2715422", "action_prompt": "Insert a Mo atom in the line between atoms at indices 15 and 75, and the inserted atom must be 1.13 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Al4P12O48Mo\n_chemical_formula_sum \"Na12 Sc4 Al4 P12 O48 Mo1\"\n_cell_length_a 15.30176184\n_cell_length_b 8.79478446\n_cell_length_c 8.85877168\n_cell_angle_alpha 90.10127945\n_cell_angle_beta 124.79781841\n_cell_angle_gamma 89.95672432999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24275029 0.77166715 0.99436388 1.0000\n Na Na2 1.0 0.74871717 0.72384516 0.50261274 1.0000\n Na Na3 1.0 0.7497979599999998 0.27221553 0.00374791 1.0000\n Na Na4 1.0 0.24278135 0.2241926 0.49429922 1.0000\n Na Na5 1.0 0.50339467 0.09998684 0.7525368 1.0000\n Na Na6 1.0 0.50329184 0.89980988 0.24805074 1.0000\n Na Na7 1.0 0.0038583699999999942 0.61327581 0.74992193 1.0000\n Na Na8 1.0 0.0021562400000000002 0.3859873999999999 0.24797324 1.0000\n Na Na9 1.0 0.8159506299999997 0.9332590600000001 0.22411947 1.0000\n Na Na10 1.0 0.8124731300000001 0.06980169 0.71711911 1.0000\n Na Na11 1.0 0.30519688999999983 0.43324087 0.20584497999999996 1.0000\n Na Na12 1.0 0.3095800799999998 0.564472 0.72074792 1.0000\n Sc Sc1 1.0 0.10447427000000002 0.75976081 0.55750602 1.0000\n Sc Sc2 1.0 0.60391668 0.25832351 0.55972647 1.0000\n Sc Sc3 1.0 0.39531162 0.75043557 0.43796468 1.0000\n Sc Sc4 1.0 0.6062362799999996 0.74196918 0.06003619999999999 1.0000\n Al Al1 1.0 0.8983820599999996 0.7488289199999999 0.94210935 1.0000\n Al Al2 1.0 0.8989887299999996 0.25123245 0.4431498799999999 1.0000\n Al Al3 1.0 0.10148373999999996 0.24506480999999997 0.05290189 1.0000\n Al Al4 1.0 0.39595742 0.2509102 0.93958982 1.0000\n P P1 1.0 0.9982969699999997 0.9654247299999998 0.7509353 1.0000\n P P2 1.0 0.9987386199999998 0.04659192999999999 0.23911328 1.0000\n P P3 1.0 0.49442000999999985 0.44502682 0.74905671 1.0000\n P P4 1.0 0.4957827799999998 0.54322655 0.23766966 1.0000\n P P5 1.0 0.35690500999999997 0.90494194 0.7651823299999999 1.0000\n P P6 1.0 0.65626922 0.887572 0.74837791 1.0000\n P P7 1.0 0.65157384 0.1146445 0.24551714 1.0000\n P P8 1.0 0.35052579 0.10881558 0.24455792 1.0000\n P P9 1.0 0.86316139 0.39978023 0.75628659 1.0000\n P P10 1.0 0.14599102999999997 0.38355991 0.74826228 1.0000\n P P11 1.0 0.14258811 0.6018671499999999 0.2359456 1.0000\n P P12 1.0 0.8593740599999999 0.59827028 0.25481747 1.0000\n O O1 1.0 0.1548757 0.56104846 0.74263313 1.0000\n O O2 1.0 0.8586486599999994 0.5760831799999999 0.7666867 1.0000\n O O3 1.0 0.85698557 0.42229243 0.26596279 1.0000\n O O4 1.0 0.14881847999999998 0.42464849 0.22301775 1.0000\n O O5 1.0 0.6646019399999996 0.06415849 0.74265161 1.0000\n O O6 1.0 0.35155961999999985 0.08025267 0.77194648 1.0000\n O O7 1.0 0.34612486 0.9332728799999999 0.24456291999999993 1.0000\n O O8 1.0 0.6618136399999996 0.9378781300000001 0.24044169 1.0000\n O O9 1.0 0.42600435 0.53904459 0.57008029 1.0000\n O O10 1.0 0.5554177 0.55123433 0.91436634 1.0000\n O O11 1.0 0.55515298 0.44575431 0.41220714 1.0000\n O O12 1.0 0.4318037499999998 0.44186427 0.06386511 1.0000\n O O13 1.0 0.92743754 0.06049720000000001 0.5720057399999999 1.0000\n O O14 1.0 0.060673300000000076 0.07001506 0.91793606 1.0000\n O O15 1.0 0.06850481999999998 0.95097384 0.41351703 1.0000\n O O16 1.0 0.9271931099999997 0.94134363 0.07113739 1.0000\n O O17 1.0 0.26339572999999983 0.82317744 0.75093032 1.0000\n O O18 1.0 0.7532681099999999 0.8142726799999997 0.76462525 1.0000\n O O19 1.0 0.75009481 0.18494395 0.26268068 1.0000\n O O20 1.0 0.25133873999999984 0.18201355 0.22335195 1.0000\n O O21 1.0 0.76685045 0.32651361999999995 0.74349417 1.0000\n O O22 1.0 0.24515411999999992 0.31777986 0.76441589 1.0000\n O O23 1.0 0.2373697399999999 0.67076884 0.24179837 1.0000\n O O24 1.0 0.7639420399999997 0.67311791 0.24207789 1.0000\n O O25 1.0 0.36025072 0.86615628 0.59762776 1.0000\n O O26 1.0 0.6552934199999997 0.85672898 0.91859294 1.0000\n O O27 1.0 0.65285927 0.14341341 0.41911834 1.0000\n O O28 1.0 0.3627131699999998 0.15707709 0.08946032 1.0000\n O O29 1.0 0.8650299499999994 0.3606562 0.5874915 1.0000\n O O30 1.0 0.14391264999999992 0.3523191 0.91823801 1.0000\n O O31 1.0 0.1517299799999999 0.6299986 0.4168851099999999 1.0000\n O O32 1.0 0.8644701199999997 0.64022921 0.09034837 1.0000\n O O33 1.0 0.4594287799999998 0.84640673 0.9413257199999998 1.0000\n O O34 1.0 0.55212579 0.83201467 0.5704846 1.0000\n O O35 1.0 0.54577345 0.17198961 0.07151985999999998 1.0000\n O O36 1.0 0.44973014999999983 0.16361694 0.43145522 1.0000\n O O37 1.0 0.96438795 0.33597443 0.93233401 1.0000\n O O38 1.0 0.043083100000000006 0.3241645 0.56997032 1.0000\n O O39 1.0 0.03826816 0.6688016399999999 0.06947283 1.0000\n O O40 1.0 0.95842873 0.6616855 0.43460612 1.0000\n O O41 1.0 0.07575417999999999 0.85713467 0.74374269 1.0000\n O O42 1.0 0.9207218899999998 0.86026245 0.76637374 1.0000\n O O43 1.0 0.92101521 0.14703546 0.25985424 1.0000\n O O44 1.0 0.07240838 0.15489476 0.22132936 1.0000\n O O45 1.0 0.5753340199999997 0.3372455 0.7521294699999999 1.0000\n O O46 1.0 0.41302288 0.34610184 0.75900677 1.0000\n O O47 1.0 0.41142428 0.64372284 0.23664609 1.0000\n O O48 1.0 0.5774777599999996 0.6514187 0.24554946 1.0000\n Mo Mo1 1.0 0.5485828667999997 0.67856514264 0.07745586128 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0949edf-53d5-4c61-8778-89f6b8e18109", "mp_id": "mp-12109", "action_prompt": "Insert a Lr atom in the line between atoms at indices 6 and 10, and the inserted atom must be 2.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Re8\n_chemical_formula_sum \"Zr4 Re8\"\n_cell_length_a 5.28464166\n_cell_length_b 5.28464215\n_cell_length_c 8.65682963\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33333300000000005 0.666667 0.43864658 1.0000\n Zr Zr2 1.0 0.666667 0.3333329999999999 0.93864658 1.0000\n Zr Zr3 1.0 0.666667 0.3333329999999999 0.56135342 1.0000\n Zr Zr4 1.0 0.33333300000000005 0.666667 0.061353420000000006 1.0000\n Re Re1 1.0 0.65712679 0.82856389 0.75 1.0000\n Re Re2 1.0 0.34287321 0.17143611 0.25 1.0000\n Re Re3 1.0 0.8285638900000001 0.17143611 0.25 1.0000\n Re Re4 1.0 0.17143611000000003 0.34287321 0.75 1.0000\n Re Re5 1.0 0.17143611000000003 0.82856389 0.75 1.0000\n Re Re6 1.0 0.8285638900000001 0.65712679 0.25 1.0000\n Re Re7 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re8 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Re8Lr\n_chemical_formula_sum \"Zr4 Re8 Lr1\"\n_cell_length_a 5.28464166\n_cell_length_b 5.28464215\n_cell_length_c 8.65682963\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000331\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33333300000000005 0.666667 0.43864658 1.0000\n Zr Zr2 1.0 0.666667 0.3333329999999999 0.93864658 1.0000\n Zr Zr3 1.0 0.666667 0.3333329999999999 0.56135342 1.0000\n Zr Zr4 1.0 0.33333300000000005 0.666667 0.061353420000000006 1.0000\n Re Re1 1.0 0.65712679 0.82856389 0.75 1.0000\n Re Re2 1.0 0.34287321 0.17143611 0.25 1.0000\n Re Re3 1.0 0.8285638900000001 0.17143611 0.25 1.0000\n Re Re4 1.0 0.17143611000000003 0.34287321 0.75 1.0000\n Re Re5 1.0 0.17143611000000003 0.82856389 0.75 1.0000\n Re Re6 1.0 0.8285638900000001 0.65712679 0.25 1.0000\n Re Re7 1.0 0.0 0.0 0.4999999999999999 1.0000\n Re Re8 1.0 0.0 0.0 0.0 1.0000\n Lr Lr1 1.0 0.31154002263999997 0.06445997735999999 0.40599999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "298aa4bb-6aff-49f3-a41c-9bfa80302730", "mp_id": "mp-758218", "action_prompt": "Insert a P atom in the line between atoms at indices 29 and 24, and the inserted atom must be 4.54 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti4P8O28\n_chemical_formula_sum \"Li4 Ti4 P8 O28\"\n_cell_length_a 5.179646\n_cell_length_b 8.678552\n_cell_length_c 13.48411447\n_cell_angle_alpha 62.84568576\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23759600000000003 0.558878 0.8046990000000002 1.0000\n Li Li2 1.0 0.737596 0.4411220000000001 0.695301 1.0000\n Li Li3 1.0 0.262404 0.558878 0.304699 1.0000\n Li Li4 1.0 0.762404 0.441122 0.195301 1.0000\n Ti Ti1 1.0 0.264723 0.736153 0.5290660000000001 1.0000\n Ti Ti2 1.0 0.764723 0.26384700000000005 0.9709340000000001 1.0000\n Ti Ti3 1.0 0.235277 0.7361530000000002 0.029066000000000005 1.0000\n Ti Ti4 1.0 0.735277 0.263847 0.470934 1.0000\n P P1 1.0 0.7414 0.8279800000000004 0.647855 1.0000\n P P2 1.0 0.279791 0.31731400000000015 0.11605500000000003 1.0000\n P P3 1.0 0.2414 0.17202000000000003 0.852145 1.0000\n P P4 1.0 0.220209 0.31731400000000004 0.616055 1.0000\n P P5 1.0 0.779791 0.682686 0.38394500000000004 1.0000\n P P6 1.0 0.7586 0.82798 0.147855 1.0000\n P P7 1.0 0.720209 0.6826860000000001 0.8839450000000002 1.0000\n P P8 1.0 0.2586 0.17202000000000006 0.352145 1.0000\n O O1 1.0 0.474801 0.7427140000000001 0.6596750000000001 1.0000\n O O2 1.0 0.954891 0.7119580000000001 0.639146 1.0000\n O O3 1.0 0.7933529999999999 0.522135 0.8686230000000001 1.0000\n O O4 1.0 0.569513 0.315969 0.09202800000000003 1.0000\n O O5 1.0 0.217087 0.157676 0.23747800000000002 1.0000\n O O6 1.0 0.10736599999999999 0.290967 0.03474900000000001 1.0000\n O O7 1.0 0.242389 0.9855679999999999 0.4426930000000001 1.0000\n O O8 1.0 0.293353 0.4778650000000001 0.631377 1.0000\n O O9 1.0 0.454891 0.2880419999999999 0.8608540000000001 1.0000\n O O10 1.0 0.974801 0.257286 0.840325 1.0000\n O O11 1.0 0.742389 0.01443199999999999 0.05730700000000001 1.0000\n O O12 1.0 0.930487 0.3159689999999999 0.5920280000000001 1.0000\n O O13 1.0 0.607366 0.7090330000000006 0.465251 1.0000\n O O14 1.0 0.717087 0.842324 0.26252200000000003 1.0000\n O O15 1.0 0.282913 0.15767600000000004 0.737478 1.0000\n O O16 1.0 0.3926339999999999 0.2909669999999999 0.5347490000000001 1.0000\n O O17 1.0 0.069513 0.6840309999999998 0.407972 1.0000\n O O18 1.0 0.257611 0.9855679999999999 0.9426930000000002 1.0000\n O O19 1.0 0.025198999999999996 0.7427140000000001 0.159675 1.0000\n O O20 1.0 0.545109 0.711958 0.13914600000000002 1.0000\n O O21 1.0 0.706647 0.5221350000000001 0.368623 1.0000\n O O22 1.0 0.757611 0.014432000000000028 0.557307 1.0000\n O O23 1.0 0.8926340000000001 0.7090330000000005 0.9652510000000001 1.0000\n O O24 1.0 0.7829129999999999 0.8423239999999997 0.7625220000000001 1.0000\n O O25 1.0 0.430487 0.684031 0.907972 1.0000\n O O26 1.0 0.206647 0.477865 0.131377 1.0000\n O O27 1.0 0.045109 0.288042 0.360854 1.0000\n O O28 1.0 0.525199 0.2572860000000001 0.340325 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti4P8O28P\n_chemical_formula_sum \"Li4 Ti4 P9 O28\"\n_cell_length_a 5.179646\n_cell_length_b 8.678552\n_cell_length_c 13.48411447\n_cell_angle_alpha 62.84568576\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23759600000000003 0.558878 0.8046990000000002 1.0000\n Li Li2 1.0 0.737596 0.4411220000000001 0.695301 1.0000\n Li Li3 1.0 0.262404 0.558878 0.304699 1.0000\n Li Li4 1.0 0.762404 0.441122 0.195301 1.0000\n Ti Ti1 1.0 0.264723 0.736153 0.5290660000000001 1.0000\n Ti Ti2 1.0 0.764723 0.26384700000000005 0.9709340000000001 1.0000\n Ti Ti3 1.0 0.235277 0.7361530000000002 0.029066000000000005 1.0000\n Ti Ti4 1.0 0.735277 0.263847 0.470934 1.0000\n P P1 1.0 0.7414 0.8279800000000004 0.647855 1.0000\n P P2 1.0 0.279791 0.31731400000000015 0.11605500000000003 1.0000\n P P3 1.0 0.2414 0.17202000000000003 0.852145 1.0000\n P P4 1.0 0.220209 0.31731400000000004 0.616055 1.0000\n P P5 1.0 0.779791 0.682686 0.38394500000000004 1.0000\n P P6 1.0 0.7586 0.82798 0.147855 1.0000\n P P7 1.0 0.720209 0.6826860000000001 0.8839450000000002 1.0000\n P P8 1.0 0.2586 0.17202000000000006 0.352145 1.0000\n O O1 1.0 0.474801 0.7427140000000001 0.6596750000000001 1.0000\n O O2 1.0 0.954891 0.7119580000000001 0.639146 1.0000\n O O3 1.0 0.7933529999999999 0.522135 0.8686230000000001 1.0000\n O O4 1.0 0.569513 0.315969 0.09202800000000003 1.0000\n O O5 1.0 0.217087 0.157676 0.23747800000000002 1.0000\n O O6 1.0 0.10736599999999999 0.290967 0.03474900000000001 1.0000\n O O7 1.0 0.242389 0.9855679999999999 0.4426930000000001 1.0000\n O O8 1.0 0.293353 0.4778650000000001 0.631377 1.0000\n O O9 1.0 0.454891 0.2880419999999999 0.8608540000000001 1.0000\n O O10 1.0 0.974801 0.257286 0.840325 1.0000\n O O11 1.0 0.742389 0.01443199999999999 0.05730700000000001 1.0000\n O O12 1.0 0.930487 0.3159689999999999 0.5920280000000001 1.0000\n O O13 1.0 0.607366 0.7090330000000006 0.465251 1.0000\n O O14 1.0 0.717087 0.842324 0.26252200000000003 1.0000\n O O15 1.0 0.282913 0.15767600000000004 0.737478 1.0000\n O O16 1.0 0.3926339999999999 0.2909669999999999 0.5347490000000001 1.0000\n O O17 1.0 0.069513 0.6840309999999998 0.407972 1.0000\n O O18 1.0 0.257611 0.9855679999999999 0.9426930000000002 1.0000\n O O19 1.0 0.025198999999999996 0.7427140000000001 0.159675 1.0000\n O O20 1.0 0.545109 0.711958 0.13914600000000002 1.0000\n O O21 1.0 0.706647 0.5221350000000001 0.368623 1.0000\n O O22 1.0 0.757611 0.014432000000000028 0.557307 1.0000\n O O23 1.0 0.8926340000000001 0.7090330000000005 0.9652510000000001 1.0000\n O O24 1.0 0.7829129999999999 0.8423239999999997 0.7625220000000001 1.0000\n O O25 1.0 0.430487 0.684031 0.907972 1.0000\n O O26 1.0 0.206647 0.477865 0.131377 1.0000\n O O27 1.0 0.045109 0.288042 0.360854 1.0000\n O O28 1.0 0.525199 0.2572860000000001 0.340325 1.0000\n P P9 1.0 0.556098656 0.5019948519999999 0.629897848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d33bce9-6281-4572-a40d-f58b4252d6fc", "mp_id": "mp-1520271", "action_prompt": "Insert a Kr atom in the line between atoms at indices 6 and 5, and the inserted atom must be 1.17 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaNdEuBiO6\n_chemical_formula_sum \"Ba1 Nd1 Eu1 Bi1 O6\"\n_cell_length_a 6.23844538\n_cell_length_b 6.23844538\n_cell_length_c 6.23844538\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7597496299999997 0.24025037000000005 0.24025037 1.0000\n O O2 1.0 0.24025036999999994 0.75974963 0.75974963 1.0000\n O O3 1.0 0.7597496299999997 0.24025037000000005 0.75974963 1.0000\n O O4 1.0 0.24025036999999994 0.75974963 0.24025037 1.0000\n O O5 1.0 0.7597496299999997 0.75974963 0.24025037 1.0000\n O O6 1.0 0.24025036999999994 0.24025037000000005 0.75974963 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaNdEuBiO6Kr\n_chemical_formula_sum \"Ba1 Nd1 Eu1 Bi1 O6 Kr1\"\n_cell_length_a 6.23844538\n_cell_length_b 6.23844538\n_cell_length_c 6.23844538\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Nd Nd1 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n Eu Eu1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7597496299999997 0.24025037000000005 0.24025037 1.0000\n O O2 1.0 0.24025036999999994 0.75974963 0.75974963 1.0000\n O O3 1.0 0.7597496299999997 0.24025037000000005 0.75974963 1.0000\n O O4 1.0 0.24025036999999994 0.75974963 0.24025037 1.0000\n O O5 1.0 0.7597496299999997 0.75974963 0.24025037 1.0000\n O O6 1.0 0.24025036999999994 0.24025037000000005 0.75974963 1.0000\n Kr Kr1 1.0 0.5716908978799999 0.42830910212 0.75974963 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c59a95fe-5c67-402c-9c83-f86501709728", "mp_id": "mp-1203577", "action_prompt": "Insert a Ts atom in the line between atoms at indices 61 and 40, and the inserted atom must be 8.53 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4C8Se8N8O44\n_chemical_formula_sum \"U4 C8 Se8 N8 O44\"\n_cell_length_a 8.69981\n_cell_length_b 7.897119\n_cell_length_c 23.5070027\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.34456124\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.2505919999999998 0.603169 0.8729029999999999 1.0000\n U U2 1.0 0.7494079999999999 0.103169 0.6270969999999999 1.0000\n U U3 1.0 0.7494079999999999 0.396831 0.12709699999999996 1.0000\n U U4 1.0 0.250592 0.8968310000000004 0.372903 1.0000\n C C1 1.0 0.60755 0.249537 0.798688 1.0000\n C C2 1.0 0.3924499999999999 0.749537 0.7013119999999999 1.0000\n C C3 1.0 0.39245 0.750463 0.20131199999999994 1.0000\n C C4 1.0 0.60755 0.250463 0.298688 1.0000\n C C5 1.0 0.871095 0.788655 0.9786859999999997 1.0000\n C C6 1.0 0.128905 0.288655 0.521314 1.0000\n C C7 1.0 0.128905 0.211345 0.021314 1.0000\n C C8 1.0 0.871095 0.711345 0.478686 1.0000\n Se Se1 1.0 0.8773029999999999 0.768813 0.7564859999999998 1.0000\n Se Se2 1.0 0.12269699999999993 0.268813 0.7435139999999999 1.0000\n Se Se3 1.0 0.12269699999999997 0.231187 0.24351399999999998 1.0000\n Se Se4 1.0 0.877303 0.7311870000000004 0.256486 1.0000\n Se Se5 1.0 0.441499 0.721061 0.039321999999999996 1.0000\n Se Se6 1.0 0.558501 0.2210610000000001 0.460678 1.0000\n Se Se7 1.0 0.5585009999999999 0.278939 0.9606779999999999 1.0000\n Se Se8 1.0 0.441499 0.778939 0.539322 1.0000\n N N1 1.0 0.763974 0.7656120000000003 0.9340799999999999 1.0000\n N N2 1.0 0.23602599999999987 0.265612 0.56592 1.0000\n N N3 1.0 0.236026 0.234388 0.06592 1.0000\n N N4 1.0 0.763974 0.734388 0.43407999999999997 1.0000\n N N5 1.0 0.7481919999999999 0.264676 0.8212489999999999 1.0000\n N N6 1.0 0.2518079999999997 0.764676 0.6787509999999999 1.0000\n N N7 1.0 0.2518079999999999 0.735324 0.17875099999999997 1.0000\n N N8 1.0 0.7481919999999999 0.235324 0.32124899999999995 1.0000\n O O1 1.0 0.07958099999999986 0.72973 0.7832539999999999 1.0000\n O O2 1.0 0.9204190000000001 0.22973 0.7167459999999999 1.0000\n O O3 1.0 0.9204190000000001 0.27027 0.21674599999999994 1.0000\n O O4 1.0 0.07958100000000001 0.77027 0.283254 1.0000\n O O5 1.0 0.41617599999999977 0.623253 0.8429599999999999 1.0000\n O O6 1.0 0.583824 0.123253 0.65704 1.0000\n O O7 1.0 0.583824 0.376747 0.15703999999999999 1.0000\n O O8 1.0 0.416176 0.8767470000000004 0.3429599999999999 1.0000\n O O9 1.0 0.40671500000000005 0.724308 0.9647729999999999 1.0000\n O O10 1.0 0.593285 0.224308 0.535227 1.0000\n O O11 1.0 0.593285 0.275692 0.035226999999999994 1.0000\n O O12 1.0 0.40671499999999994 0.7756920000000002 0.46477299999999994 1.0000\n O O13 1.0 0.434508 0.915425 0.06649899999999999 1.0000\n O O14 1.0 0.565492 0.415425 0.433501 1.0000\n O O15 1.0 0.565492 0.084575 0.933501 1.0000\n O O16 1.0 0.4345079999999999 0.584575 0.5664989999999999 1.0000\n O O17 1.0 0.850003 0.86607 0.691273 1.0000\n O O18 1.0 0.14999700000000005 0.3660700000000002 0.808727 1.0000\n O O19 1.0 0.14999699999999994 0.13393 0.3087269999999999 1.0000\n O O20 1.0 0.850003 0.63393 0.191273 1.0000\n O O21 1.0 0.08198199999999996 0.584959 0.901239 1.0000\n O O22 1.0 0.9180180000000001 0.084959 0.598761 1.0000\n O O23 1.0 0.918018 0.415041 0.098761 1.0000\n O O24 1.0 0.08198199999999996 0.9150410000000001 0.40123899999999996 1.0000\n O O25 1.0 0.37461099999999986 0.36567 0.932424 1.0000\n O O26 1.0 0.625389 0.8656700000000004 0.567576 1.0000\n O O27 1.0 0.625389 0.63433 0.06757599999999998 1.0000\n O O28 1.0 0.374611 0.13433000000000003 0.432424 1.0000\n O O29 1.0 0.7708209999999999 0.588118 0.7477299999999999 1.0000\n O O30 1.0 0.2291789999999998 0.088118 0.7522699999999998 1.0000\n O O31 1.0 0.229179 0.411882 0.25227 1.0000\n O O32 1.0 0.770821 0.911882 0.24773 1.0000\n O O33 1.0 0.295489 0.621809 0.059344 1.0000\n O O34 1.0 0.704511 0.121809 0.44065599999999994 1.0000\n O O35 1.0 0.704511 0.378191 0.940656 1.0000\n O O36 1.0 0.295489 0.8781910000000004 0.559344 1.0000\n O O37 1.0 0.813609 0.878816 0.8056759999999997 1.0000\n O O38 1.0 0.1863909999999999 0.378816 0.694324 1.0000\n O O39 1.0 0.186391 0.121184 0.194324 1.0000\n O O40 1.0 0.813609 0.621184 0.305676 1.0000\n O O41 1.0 0.23935799999999985 0.9003200000000002 0.8698989999999999 1.0000\n O O42 1.0 0.7606419999999999 0.40032 0.6301009999999999 1.0000\n O O43 1.0 0.760642 0.09968 0.130101 1.0000\n O O44 1.0 0.239358 0.59968 0.369899 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4C8Se8N8O44Ts\n_chemical_formula_sum \"U4 C8 Se8 N8 O44 Ts1\"\n_cell_length_a 8.69981\n_cell_length_b 7.897119\n_cell_length_c 23.5070027\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.34456124\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.2505919999999998 0.603169 0.8729029999999999 1.0000\n U U2 1.0 0.7494079999999999 0.103169 0.6270969999999999 1.0000\n U U3 1.0 0.7494079999999999 0.396831 0.12709699999999996 1.0000\n U U4 1.0 0.250592 0.8968310000000004 0.372903 1.0000\n C C1 1.0 0.60755 0.249537 0.798688 1.0000\n C C2 1.0 0.3924499999999999 0.749537 0.7013119999999999 1.0000\n C C3 1.0 0.39245 0.750463 0.20131199999999994 1.0000\n C C4 1.0 0.60755 0.250463 0.298688 1.0000\n C C5 1.0 0.871095 0.788655 0.9786859999999997 1.0000\n C C6 1.0 0.128905 0.288655 0.521314 1.0000\n C C7 1.0 0.128905 0.211345 0.021314 1.0000\n C C8 1.0 0.871095 0.711345 0.478686 1.0000\n Se Se1 1.0 0.8773029999999999 0.768813 0.7564859999999998 1.0000\n Se Se2 1.0 0.12269699999999993 0.268813 0.7435139999999999 1.0000\n Se Se3 1.0 0.12269699999999997 0.231187 0.24351399999999998 1.0000\n Se Se4 1.0 0.877303 0.7311870000000004 0.256486 1.0000\n Se Se5 1.0 0.441499 0.721061 0.039321999999999996 1.0000\n Se Se6 1.0 0.558501 0.2210610000000001 0.460678 1.0000\n Se Se7 1.0 0.5585009999999999 0.278939 0.9606779999999999 1.0000\n Se Se8 1.0 0.441499 0.778939 0.539322 1.0000\n N N1 1.0 0.763974 0.7656120000000003 0.9340799999999999 1.0000\n N N2 1.0 0.23602599999999987 0.265612 0.56592 1.0000\n N N3 1.0 0.236026 0.234388 0.06592 1.0000\n N N4 1.0 0.763974 0.734388 0.43407999999999997 1.0000\n N N5 1.0 0.7481919999999999 0.264676 0.8212489999999999 1.0000\n N N6 1.0 0.2518079999999997 0.764676 0.6787509999999999 1.0000\n N N7 1.0 0.2518079999999999 0.735324 0.17875099999999997 1.0000\n N N8 1.0 0.7481919999999999 0.235324 0.32124899999999995 1.0000\n O O1 1.0 0.07958099999999986 0.72973 0.7832539999999999 1.0000\n O O2 1.0 0.9204190000000001 0.22973 0.7167459999999999 1.0000\n O O3 1.0 0.9204190000000001 0.27027 0.21674599999999994 1.0000\n O O4 1.0 0.07958100000000001 0.77027 0.283254 1.0000\n O O5 1.0 0.41617599999999977 0.623253 0.8429599999999999 1.0000\n O O6 1.0 0.583824 0.123253 0.65704 1.0000\n O O7 1.0 0.583824 0.376747 0.15703999999999999 1.0000\n O O8 1.0 0.416176 0.8767470000000004 0.3429599999999999 1.0000\n O O9 1.0 0.40671500000000005 0.724308 0.9647729999999999 1.0000\n O O10 1.0 0.593285 0.224308 0.535227 1.0000\n O O11 1.0 0.593285 0.275692 0.035226999999999994 1.0000\n O O12 1.0 0.40671499999999994 0.7756920000000002 0.46477299999999994 1.0000\n O O13 1.0 0.434508 0.915425 0.06649899999999999 1.0000\n O O14 1.0 0.565492 0.415425 0.433501 1.0000\n O O15 1.0 0.565492 0.084575 0.933501 1.0000\n O O16 1.0 0.4345079999999999 0.584575 0.5664989999999999 1.0000\n O O17 1.0 0.850003 0.86607 0.691273 1.0000\n O O18 1.0 0.14999700000000005 0.3660700000000002 0.808727 1.0000\n O O19 1.0 0.14999699999999994 0.13393 0.3087269999999999 1.0000\n O O20 1.0 0.850003 0.63393 0.191273 1.0000\n O O21 1.0 0.08198199999999996 0.584959 0.901239 1.0000\n O O22 1.0 0.9180180000000001 0.084959 0.598761 1.0000\n O O23 1.0 0.918018 0.415041 0.098761 1.0000\n O O24 1.0 0.08198199999999996 0.9150410000000001 0.40123899999999996 1.0000\n O O25 1.0 0.37461099999999986 0.36567 0.932424 1.0000\n O O26 1.0 0.625389 0.8656700000000004 0.567576 1.0000\n O O27 1.0 0.625389 0.63433 0.06757599999999998 1.0000\n O O28 1.0 0.374611 0.13433000000000003 0.432424 1.0000\n O O29 1.0 0.7708209999999999 0.588118 0.7477299999999999 1.0000\n O O30 1.0 0.2291789999999998 0.088118 0.7522699999999998 1.0000\n O O31 1.0 0.229179 0.411882 0.25227 1.0000\n O O32 1.0 0.770821 0.911882 0.24773 1.0000\n O O33 1.0 0.295489 0.621809 0.059344 1.0000\n O O34 1.0 0.704511 0.121809 0.44065599999999994 1.0000\n O O35 1.0 0.704511 0.378191 0.940656 1.0000\n O O36 1.0 0.295489 0.8781910000000004 0.559344 1.0000\n O O37 1.0 0.813609 0.878816 0.8056759999999997 1.0000\n O O38 1.0 0.1863909999999999 0.378816 0.694324 1.0000\n O O39 1.0 0.186391 0.121184 0.194324 1.0000\n O O40 1.0 0.813609 0.621184 0.305676 1.0000\n O O41 1.0 0.23935799999999985 0.9003200000000002 0.8698989999999999 1.0000\n O O42 1.0 0.7606419999999999 0.40032 0.6301009999999999 1.0000\n O O43 1.0 0.760642 0.09968 0.130101 1.0000\n O O44 1.0 0.239358 0.59968 0.369899 1.0000\n Ts Ts1 1.0 0.4841885520000001 0.7693996559999999 0.13534388800000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a57e0004-ecfe-426a-8418-58ab24d74804", "mp_id": "mp-2228450", "action_prompt": "Insert a Ho atom in the line between atoms at indices 6 and 11, and the inserted atom must be 0.52 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn3Cd2O8\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn3Cd2O8Ho\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8 Ho1\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n Ho Ho1 1.0 0.9390660869599999 0.46748495551999997 0.7296652457599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e3e66ef-d529-4670-91b2-2ab82816ccdc", "mp_id": "mp-1104064", "action_prompt": "Insert a Bh atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2H2I2O8\n_chemical_formula_sum \"Zn2 H2 I2 O8\"\n_cell_length_a 5.490621\n_cell_length_b 6.42136829\n_cell_length_c 6.49405885\n_cell_angle_alpha 87.42944496000001\n_cell_angle_beta 64.99219106\n_cell_angle_gamma 83.90990428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.535312 0.364264 0.915868 1.0000\n Zn Zn2 1.0 0.45118100000000005 0.864264 0.084132 1.0000\n H H1 1.0 0.12968600000000005 0.6060339999999999 0.120687 1.0000\n H H2 1.0 0.250374 0.10603399999999998 0.879313 1.0000\n I I1 1.0 0.6941280000000002 0.134653 0.368476 1.0000\n I I2 1.0 0.06260400000000005 0.6346529999999999 0.631524 1.0000\n O O1 1.0 0.77838 0.23101999999999995 0.077097 1.0000\n O O2 1.0 0.855477 0.7310199999999999 0.922903 1.0000\n O O3 1.0 0.015638000000000006 0.998668 0.331101 1.0000\n O O4 1.0 0.346739 0.49866799999999994 0.668899 1.0000\n O O5 1.0 0.505926 0.912681 0.36731 1.0000\n O O6 1.0 0.8732360000000001 0.4126809999999999 0.63269 1.0000\n O O7 1.0 0.29966499999999996 0.58468 0.13639 1.0000\n O O8 1.0 0.4360549999999999 0.08467999999999999 0.86361 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2H2I2O8Bh\n_chemical_formula_sum \"Zn2 H2 I2 O8 Bh1\"\n_cell_length_a 5.490621\n_cell_length_b 6.42136829\n_cell_length_c 6.49405885\n_cell_angle_alpha 87.42944496000001\n_cell_angle_beta 64.99219106\n_cell_angle_gamma 83.90990428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.535312 0.364264 0.915868 1.0000\n Zn Zn2 1.0 0.45118100000000005 0.864264 0.084132 1.0000\n H H1 1.0 0.12968600000000005 0.6060339999999999 0.120687 1.0000\n H H2 1.0 0.250374 0.10603399999999998 0.879313 1.0000\n I I1 1.0 0.6941280000000002 0.134653 0.368476 1.0000\n I I2 1.0 0.06260400000000005 0.6346529999999999 0.631524 1.0000\n O O1 1.0 0.77838 0.23101999999999995 0.077097 1.0000\n O O2 1.0 0.855477 0.7310199999999999 0.922903 1.0000\n O O3 1.0 0.015638000000000006 0.998668 0.331101 1.0000\n O O4 1.0 0.346739 0.49866799999999994 0.668899 1.0000\n O O5 1.0 0.505926 0.912681 0.36731 1.0000\n O O6 1.0 0.8732360000000001 0.4126809999999999 0.63269 1.0000\n O O7 1.0 0.29966499999999996 0.58468 0.13639 1.0000\n O O8 1.0 0.4360549999999999 0.08467999999999999 0.86361 1.0000\n Bh Bh1 1.0 0.5844117360000001 0.337348712 0.746436258 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72963171-6beb-4d74-8da1-7926721861a7", "mp_id": "mp-666156", "action_prompt": "Insert a Cs atom in the line between atoms at indices 26 and 20, and the inserted atom must be 2.62 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Te8O18\n_chemical_formula_sum \"Na4 Te8 O18\"\n_cell_length_a 7.007354\n_cell_length_b 7.49488785\n_cell_length_c 10.77485356\n_cell_angle_alpha 109.56126807\n_cell_angle_beta 91.05942188000002\n_cell_angle_gamma 109.51584756\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9827829999999997 0.544852 0.634153 1.0000\n Na Na2 1.0 0.01721700000000001 0.45514800000000005 0.365847 1.0000\n Na Na3 1.0 0.4795960000000001 0.7333860000000003 0.48565700000000006 1.0000\n Na Na4 1.0 0.520404 0.266614 0.514343 1.0000\n Te Te1 1.0 0.02315600000000006 0.9940450000000001 0.328893 1.0000\n Te Te2 1.0 0.976844 0.005955000000000085 0.6711070000000001 1.0000\n Te Te3 1.0 0.5248389999999999 0.409154 0.80133 1.0000\n Te Te4 1.0 0.47516099999999994 0.590846 0.19867000000000004 1.0000\n Te Te5 1.0 0.45946899999999996 0.8482500000000001 0.781497 1.0000\n Te Te6 1.0 0.540531 0.15175 0.218503 1.0000\n Te Te7 1.0 0.007960000000000043 0.2926580000000001 0.9942380000000001 1.0000\n Te Te8 1.0 0.99204 0.7073420000000001 0.005762 1.0000\n O O1 1.0 0.959539 0.015818999999999996 0.140396 1.0000\n O O2 1.0 0.040461 0.984181 0.8596040000000001 1.0000\n O O3 1.0 0.03502899999999999 0.277867 0.597424 1.0000\n O O4 1.0 0.9649709999999998 0.7221330000000001 0.402576 1.0000\n O O5 1.0 0.7181640000000001 0.23661800000000005 0.907732 1.0000\n O O6 1.0 0.281836 0.763382 0.092268 1.0000\n O O7 1.0 0.33986800000000006 0.9972740000000002 0.335062 1.0000\n O O8 1.0 0.660132 0.0027260000000000296 0.664938 1.0000\n O O9 1.0 0.06083300000000008 0.6090770000000002 0.884529 1.0000\n O O10 1.0 0.9391669999999996 0.39092300000000013 0.11547100000000002 1.0000\n O O11 1.0 0.640425 0.497716 0.646249 1.0000\n O O12 1.0 0.3595749999999999 0.502284 0.353751 1.0000\n O O13 1.0 0.666841 0.619498 0.8836050000000002 1.0000\n O O14 1.0 0.333159 0.380502 0.11639500000000001 1.0000\n O O15 1.0 0.659763 0.357611 0.30202300000000004 1.0000\n O O16 1.0 0.34023699999999985 0.642389 0.697977 1.0000\n O O17 1.0 0.28220199999999995 0.01810600000000009 0.6645270000000001 1.0000\n O O18 1.0 0.717798 0.9818940000000002 0.3354730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Te8O18Cs\n_chemical_formula_sum \"Na4 Te8 O18 Cs1\"\n_cell_length_a 7.007354\n_cell_length_b 7.49488785\n_cell_length_c 10.77485356\n_cell_angle_alpha 109.56126807\n_cell_angle_beta 91.05942188000002\n_cell_angle_gamma 109.51584756\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9827829999999997 0.544852 0.634153 1.0000\n Na Na2 1.0 0.01721700000000001 0.45514800000000005 0.365847 1.0000\n Na Na3 1.0 0.4795960000000001 0.7333860000000003 0.48565700000000006 1.0000\n Na Na4 1.0 0.520404 0.266614 0.514343 1.0000\n Te Te1 1.0 0.02315600000000006 0.9940450000000001 0.328893 1.0000\n Te Te2 1.0 0.976844 0.005955000000000085 0.6711070000000001 1.0000\n Te Te3 1.0 0.5248389999999999 0.409154 0.80133 1.0000\n Te Te4 1.0 0.47516099999999994 0.590846 0.19867000000000004 1.0000\n Te Te5 1.0 0.45946899999999996 0.8482500000000001 0.781497 1.0000\n Te Te6 1.0 0.540531 0.15175 0.218503 1.0000\n Te Te7 1.0 0.007960000000000043 0.2926580000000001 0.9942380000000001 1.0000\n Te Te8 1.0 0.99204 0.7073420000000001 0.005762 1.0000\n O O1 1.0 0.959539 0.015818999999999996 0.140396 1.0000\n O O2 1.0 0.040461 0.984181 0.8596040000000001 1.0000\n O O3 1.0 0.03502899999999999 0.277867 0.597424 1.0000\n O O4 1.0 0.9649709999999998 0.7221330000000001 0.402576 1.0000\n O O5 1.0 0.7181640000000001 0.23661800000000005 0.907732 1.0000\n O O6 1.0 0.281836 0.763382 0.092268 1.0000\n O O7 1.0 0.33986800000000006 0.9972740000000002 0.335062 1.0000\n O O8 1.0 0.660132 0.0027260000000000296 0.664938 1.0000\n O O9 1.0 0.06083300000000008 0.6090770000000002 0.884529 1.0000\n O O10 1.0 0.9391669999999996 0.39092300000000013 0.11547100000000002 1.0000\n O O11 1.0 0.640425 0.497716 0.646249 1.0000\n O O12 1.0 0.3595749999999999 0.502284 0.353751 1.0000\n O O13 1.0 0.666841 0.619498 0.8836050000000002 1.0000\n O O14 1.0 0.333159 0.380502 0.11639500000000001 1.0000\n O O15 1.0 0.659763 0.357611 0.30202300000000004 1.0000\n O O16 1.0 0.34023699999999985 0.642389 0.697977 1.0000\n O O17 1.0 0.28220199999999995 0.01810600000000009 0.6645270000000001 1.0000\n O O18 1.0 0.717798 0.9818940000000002 0.3354730000000001 1.0000\n Cs Cs1 1.0 0.45492894 0.4436123720000001 0.501240052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5696348-81ef-4d59-98ea-3bcb918ae746", "mp_id": "mp-1208560", "action_prompt": "Insert a Nb atom in the line between atoms at indices 12 and 9, and the inserted atom must be 2.64 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Tl2Cl12\n_chemical_formula_sum \"Ta2 Tl2 Cl12\"\n_cell_length_a 6.71945144\n_cell_length_b 6.71945144\n_cell_length_c 11.997800679999997\n_cell_angle_alpha 79.75547407\n_cell_angle_beta 79.75547407\n_cell_angle_gamma 55.558061880000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tl Tl1 1.0 0.9193584099999997 0.08064158999999999 0.75 1.0000\n Tl Tl2 1.0 0.08064158999999989 0.9193584100000001 0.25 1.0000\n Cl Cl1 1.0 0.47512545 0.6825103399999999 0.60635544 1.0000\n Cl Cl2 1.0 0.52487455 0.31748966 0.39364456 1.0000\n Cl Cl3 1.0 0.31748965999999995 0.5248745500000002 0.8936445599999999 1.0000\n Cl Cl4 1.0 0.68251034 0.4751254500000001 0.10635544 1.0000\n Cl Cl5 1.0 0.3820985699999996 0.19362926 0.66776919 1.0000\n Cl Cl6 1.0 0.6179014299999996 0.80637074 0.33223081 1.0000\n Cl Cl7 1.0 0.8063697399999997 0.6179014300000002 0.83223081 1.0000\n Cl Cl8 1.0 0.1936292599999999 0.3820985700000001 0.16776919 1.0000\n Cl Cl9 1.0 0.79370713 0.91119885 0.03236213 1.0000\n Cl Cl10 1.0 0.20629286999999996 0.08880115 0.96763787 1.0000\n Cl Cl11 1.0 0.08880114999999997 0.20629287000000002 0.46763787 1.0000\n Cl Cl12 1.0 0.9111988499999998 0.7937071300000001 0.53236213 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Tl2Cl12Nb\n_chemical_formula_sum \"Ta2 Tl2 Cl12 Nb1\"\n_cell_length_a 6.71945144\n_cell_length_b 6.71945144\n_cell_length_c 11.997800679999997\n_cell_angle_alpha 79.75547407\n_cell_angle_beta 79.75547407\n_cell_angle_gamma 55.558061880000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tl Tl1 1.0 0.9193584099999997 0.08064158999999999 0.75 1.0000\n Tl Tl2 1.0 0.08064158999999989 0.9193584100000001 0.25 1.0000\n Cl Cl1 1.0 0.47512545 0.6825103399999999 0.60635544 1.0000\n Cl Cl2 1.0 0.52487455 0.31748966 0.39364456 1.0000\n Cl Cl3 1.0 0.31748965999999995 0.5248745500000002 0.8936445599999999 1.0000\n Cl Cl4 1.0 0.68251034 0.4751254500000001 0.10635544 1.0000\n Cl Cl5 1.0 0.3820985699999996 0.19362926 0.66776919 1.0000\n Cl Cl6 1.0 0.6179014299999996 0.80637074 0.33223081 1.0000\n Cl Cl7 1.0 0.8063697399999997 0.6179014300000002 0.83223081 1.0000\n Cl Cl8 1.0 0.1936292599999999 0.3820985700000001 0.16776919 1.0000\n Cl Cl9 1.0 0.79370713 0.91119885 0.03236213 1.0000\n Cl Cl10 1.0 0.20629286999999996 0.08880115 0.96763787 1.0000\n Cl Cl11 1.0 0.08880114999999997 0.20629287000000002 0.46763787 1.0000\n Cl Cl12 1.0 0.9111988499999998 0.7937071300000001 0.53236213 1.0000\n Nb Nb1 1.0 0.6667754145999998 0.8355129545800001 0.24886731695999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f6eafab-6ad0-4948-b80f-9994271feb69", "mp_id": "mp-850933", "action_prompt": "Insert a Ge atom in the line between atoms at indices 18 and 20, and the inserted atom must be 3.20 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8O14F2\n_chemical_formula_sum \"Fe8 O14 F2\"\n_cell_length_a 7.3298373\n_cell_length_b 7.3298373\n_cell_length_c 6.441564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.54122322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.363109 0.122762 0.75 1.0000\n Fe Fe2 1.0 0.877238 0.636891 0.75 1.0000\n Fe Fe3 1.0 0.6251880000000001 0.374812 0.25 1.0000\n Fe Fe4 1.0 0.11968299999999997 0.880317 0.25 1.0000\n Fe Fe5 1.0 0.8803170000000003 0.11968299999999998 0.75 1.0000\n Fe Fe6 1.0 0.374812 0.625188 0.75 1.0000\n Fe Fe7 1.0 0.122762 0.363109 0.25 1.0000\n Fe Fe8 1.0 0.636891 0.877238 0.25 1.0000\n O O1 1.0 0.02693499999999997 0.973065 0.75 1.0000\n O O2 1.0 0.5322970000000001 0.467703 0.75 1.0000\n O O3 1.0 0.379231 0.127177 0.443202 1.0000\n O O4 1.0 0.872823 0.620769 0.443202 1.0000\n O O5 1.0 0.379231 0.127177 0.056798 1.0000\n O O6 1.0 0.127177 0.379231 0.556798 1.0000\n O O7 1.0 0.620769 0.872823 0.556798 1.0000\n O O8 1.0 0.872823 0.620769 0.056798 1.0000\n O O9 1.0 0.2183249999999999 0.7816749999999999 0.75 1.0000\n O O10 1.0 0.973065 0.026935 0.25 1.0000\n O O11 1.0 0.467703 0.532297 0.25 1.0000\n O O12 1.0 0.7816750000000003 0.21832499999999996 0.25 1.0000\n O O13 1.0 0.127177 0.379231 0.9432019999999999 1.0000\n O O14 1.0 0.620769 0.872823 0.9432019999999999 1.0000\n F F1 1.0 0.7232870000000003 0.276713 0.75 1.0000\n F F2 1.0 0.27671300000000004 0.723287 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8O14F2Ge\n_chemical_formula_sum \"Fe8 O14 F2 Ge1\"\n_cell_length_a 7.3298373\n_cell_length_b 7.3298373\n_cell_length_c 6.441564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 131.54122322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.363109 0.122762 0.75 1.0000\n Fe Fe2 1.0 0.877238 0.636891 0.75 1.0000\n Fe Fe3 1.0 0.6251880000000001 0.374812 0.25 1.0000\n Fe Fe4 1.0 0.11968299999999997 0.880317 0.25 1.0000\n Fe Fe5 1.0 0.8803170000000003 0.11968299999999998 0.75 1.0000\n Fe Fe6 1.0 0.374812 0.625188 0.75 1.0000\n Fe Fe7 1.0 0.122762 0.363109 0.25 1.0000\n Fe Fe8 1.0 0.636891 0.877238 0.25 1.0000\n O O1 1.0 0.02693499999999997 0.973065 0.75 1.0000\n O O2 1.0 0.5322970000000001 0.467703 0.75 1.0000\n O O3 1.0 0.379231 0.127177 0.443202 1.0000\n O O4 1.0 0.872823 0.620769 0.443202 1.0000\n O O5 1.0 0.379231 0.127177 0.056798 1.0000\n O O6 1.0 0.127177 0.379231 0.556798 1.0000\n O O7 1.0 0.620769 0.872823 0.556798 1.0000\n O O8 1.0 0.872823 0.620769 0.056798 1.0000\n O O9 1.0 0.2183249999999999 0.7816749999999999 0.75 1.0000\n O O10 1.0 0.973065 0.026935 0.25 1.0000\n O O11 1.0 0.467703 0.532297 0.25 1.0000\n O O12 1.0 0.7816750000000003 0.21832499999999996 0.25 1.0000\n O O13 1.0 0.127177 0.379231 0.9432019999999999 1.0000\n O O14 1.0 0.620769 0.872823 0.9432019999999999 1.0000\n F F1 1.0 0.7232870000000003 0.276713 0.75 1.0000\n F F2 1.0 0.27671300000000004 0.723287 0.25 1.0000\n Ge Ge1 1.0 0.24363689199999994 0.43157957199999997 0.706126916 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d30fc43-ee87-48b0-ab33-a11989f7c52a", "mp_id": "mp-1102559", "action_prompt": "Insert a Th atom in the line between atoms at indices 9 and 11, and the inserted atom must be 3.54 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Se8\n_chemical_formula_sum \"Nb4 Se8\"\n_cell_length_a 3.51574606\n_cell_length_b 3.51574606\n_cell_length_c 26.20355334\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000596000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.0 0.0 0.24999999999999992 1.0000\n Nb Nb4 1.0 0.0 0.0 0.7499999999999997 1.0000\n Se Se1 1.0 0.333333 0.666667 0.4371931199999998 1.0000\n Se Se2 1.0 0.666667 0.33333300000000005 0.56280688 1.0000\n Se Se3 1.0 0.666667 0.33333300000000005 0.9371931199999997 1.0000\n Se Se4 1.0 0.333333 0.666667 0.06280687999999998 1.0000\n Se Se5 1.0 0.666667 0.33333300000000005 0.31349387 1.0000\n Se Se6 1.0 0.333333 0.666667 0.6865061299999999 1.0000\n Se Se7 1.0 0.333333 0.666667 0.81349387 1.0000\n Se Se8 1.0 0.666667 0.33333300000000005 0.1865061299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Se8Th\n_chemical_formula_sum \"Nb4 Se8 Th1\"\n_cell_length_a 3.51574606\n_cell_length_b 3.51574606\n_cell_length_c 26.20355334\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000596000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.0 0.0 0.24999999999999992 1.0000\n Nb Nb4 1.0 0.0 0.0 0.7499999999999997 1.0000\n Se Se1 1.0 0.333333 0.666667 0.4371931199999998 1.0000\n Se Se2 1.0 0.666667 0.33333300000000005 0.56280688 1.0000\n Se Se3 1.0 0.666667 0.33333300000000005 0.9371931199999997 1.0000\n Se Se4 1.0 0.333333 0.666667 0.06280687999999998 1.0000\n Se Se5 1.0 0.666667 0.33333300000000005 0.31349387 1.0000\n Se Se6 1.0 0.333333 0.666667 0.6865061299999999 1.0000\n Se Se7 1.0 0.333333 0.666667 0.81349387 1.0000\n Se Se8 1.0 0.666667 0.33333300000000005 0.1865061299999999 1.0000\n Th Th1 1.0 0.4223331779999999 0.577666822 0.55300613 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4da6c33-2ecd-4806-a6f5-f0ebb21ca3b7", "mp_id": "mp-979979", "action_prompt": "Insert a Mt atom in the line between atoms at indices 1 and 5, and the inserted atom must be 6.20 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm6Sb8Au6\n_chemical_formula_sum \"Sm6 Sb8 Au6\"\n_cell_length_a 8.66406727\n_cell_length_b 8.66406727\n_cell_length_c 8.66406727\n_cell_angle_alpha 109.47119828\n_cell_angle_beta 109.47119828\n_cell_angle_gamma 109.47119828\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25000099999999986 0.6250009999999999 0.37499999999999983 1.0000\n Sm Sm2 1.0 0.75 0.875 0.12499899999999997 1.0000\n Sm Sm3 1.0 0.3749999999999999 0.2500009999999999 0.6250009999999999 1.0000\n Sm Sm4 1.0 0.625001 0.3750000000000001 0.250001 1.0000\n Sm Sm5 1.0 0.12499900000000001 0.7500000000000001 0.875 1.0000\n Sm Sm6 1.0 0.8749999999999998 0.1249989999999998 0.7499999999999997 1.0000\n Sb Sb1 1.0 0.17185406 0.17185406 0.17185406 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.4365652753129425e-17 0.32814593999999997 1.0000\n Sb Sb3 1.0 0.32814594 0.4999999999999999 0.0 1.0000\n Sb Sb4 1.0 3.844232702818649e-17 0.32814593999999997 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.67185506 0.67185506 0.6718550599999997 1.0000\n Sb Sb6 1.0 0.4999999999999998 0.9999999999999998 0.8281449399999997 1.0000\n Sb Sb7 1.0 0.0 0.8281449399999999 0.4999999999999999 1.0000\n Sb Sb8 1.0 0.82814494 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.24999900000000003 0.12499900000000003 0.875 1.0000\n Au Au2 1.0 0.750001 0.37500000000000006 0.625 1.0000\n Au Au3 1.0 0.875 0.249999 0.12499899999999997 1.0000\n Au Au4 1.0 0.12499900000000001 0.875 0.249999 1.0000\n Au Au5 1.0 0.625 0.7500009999999999 0.37499999999999983 1.0000\n Au Au6 1.0 0.375 0.625 0.750001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm6Sb8Au6Mt\n_chemical_formula_sum \"Sm6 Sb8 Au6 Mt1\"\n_cell_length_a 8.66406727\n_cell_length_b 8.66406727\n_cell_length_c 8.66406727\n_cell_angle_alpha 109.47119828\n_cell_angle_beta 109.47119828\n_cell_angle_gamma 109.47119828\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25000099999999986 0.6250009999999999 0.37499999999999983 1.0000\n Sm Sm2 1.0 0.75 0.875 0.12499899999999997 1.0000\n Sm Sm3 1.0 0.3749999999999999 0.2500009999999999 0.6250009999999999 1.0000\n Sm Sm4 1.0 0.625001 0.3750000000000001 0.250001 1.0000\n Sm Sm5 1.0 0.12499900000000001 0.7500000000000001 0.875 1.0000\n Sm Sm6 1.0 0.8749999999999998 0.1249989999999998 0.7499999999999997 1.0000\n Sb Sb1 1.0 0.17185406 0.17185406 0.17185406 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.4365652753129425e-17 0.32814593999999997 1.0000\n Sb Sb3 1.0 0.32814594 0.4999999999999999 0.0 1.0000\n Sb Sb4 1.0 3.844232702818649e-17 0.32814593999999997 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.67185506 0.67185506 0.6718550599999997 1.0000\n Sb Sb6 1.0 0.4999999999999998 0.9999999999999998 0.8281449399999997 1.0000\n Sb Sb7 1.0 0.0 0.8281449399999999 0.4999999999999999 1.0000\n Sb Sb8 1.0 0.82814494 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.24999900000000003 0.12499900000000003 0.875 1.0000\n Au Au2 1.0 0.750001 0.37500000000000006 0.625 1.0000\n Au Au3 1.0 0.875 0.249999 0.12499899999999997 1.0000\n Au Au4 1.0 0.12499900000000001 0.875 0.249999 1.0000\n Au Au5 1.0 0.625 0.7500009999999999 0.37499999999999983 1.0000\n Au Au6 1.0 0.375 0.625 0.750001 1.0000\n Mt Mt1 1.0 0.8287499999999998 0.40249936999999986 0.5187496299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c85c796-d436-4aa1-896c-07539098ee1b", "mp_id": "mp-1196015", "action_prompt": "Insert a Tl atom in the line between atoms at indices 12 and 18, and the inserted atom must be 2.87 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8P4Au4S16\n_chemical_formula_sum \"Cs8 P4 Au4 S16\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8P4Au4S16Tl\n_chemical_formula_sum \"Cs8 P4 Au4 S16 Tl1\"\n_cell_length_a 7.154088\n_cell_length_b 7.290651\n_cell_length_c 20.458374\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7908220000000001 0.25 0.515528 1.0000\n Cs Cs2 1.0 0.20917800000000003 0.75 0.484472 1.0000\n Cs Cs3 1.0 0.7908220000000001 0.75 0.984472 1.0000\n Cs Cs4 1.0 0.20917800000000003 0.25 0.015528 1.0000\n Cs Cs5 1.0 0.406197 0.25 0.334117 1.0000\n Cs Cs6 1.0 0.593803 0.75 0.665883 1.0000\n Cs Cs7 1.0 0.406197 0.75 0.165883 1.0000\n Cs Cs8 1.0 0.593803 0.25 0.8341169999999999 1.0000\n P P1 1.0 0.276502 0.25 0.613739 1.0000\n P P2 1.0 0.7234980000000001 0.75 0.386261 1.0000\n P P3 1.0 0.276502 0.75 0.8862609999999999 1.0000\n P P4 1.0 0.7234980000000001 0.25 0.113739 1.0000\n Au Au1 1.0 0.121264 0.0 0.75 1.0000\n Au Au2 1.0 0.878736 0.49999999999999994 0.25 1.0000\n Au Au3 1.0 0.878736 0.0 0.25 1.0000\n Au Au4 1.0 0.121264 0.49999999999999994 0.75 1.0000\n S S1 1.0 0.525768 0.25 0.660356 1.0000\n S S2 1.0 0.474232 0.75 0.339644 1.0000\n S S3 1.0 0.525768 0.75 0.8396439999999998 1.0000\n S S4 1.0 0.474232 0.25 0.160356 1.0000\n S S5 1.0 0.121348 0.012693 0.636642 1.0000\n S S6 1.0 0.878652 0.512693 0.363358 1.0000\n S S7 1.0 0.121348 0.987307 0.863358 1.0000\n S S8 1.0 0.878652 0.487307 0.136642 1.0000\n S S9 1.0 0.878652 0.987307 0.363358 1.0000\n S S10 1.0 0.121348 0.487307 0.636642 1.0000\n S S11 1.0 0.878652 0.012693 0.136642 1.0000\n S S12 1.0 0.121348 0.512693 0.863358 1.0000\n S S13 1.0 0.2902060000000001 0.25 0.514422 1.0000\n S S14 1.0 0.709794 0.75 0.485578 1.0000\n S S15 1.0 0.2902060000000001 0.75 0.985578 1.0000\n S S16 1.0 0.709794 0.25 0.014421999999999999 1.0000\n Tl Tl1 1.0 0.30126828 0.33375 0.78989158 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5676344d-9954-4ef3-a71b-14bc77faec53", "mp_id": "mp-756272", "action_prompt": "Insert a Na atom in the line between atoms at indices 13 and 6, and the inserted atom must be 1.47 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Dy4O12\n_chemical_formula_sum \"La4 Dy4 O12\"\n_cell_length_a 5.941605\n_cell_length_b 6.1279\n_cell_length_c 8.576976\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49012499999999987 0.043967 0.48675500000000005 1.0000\n La La2 1.0 0.990125 0.4560330000000002 0.9867550000000002 1.0000\n La La3 1.0 0.009875 0.543967 0.48675500000000005 1.0000\n La La4 1.0 0.509875 0.956033 0.9867550000000002 1.0000\n Dy Dy1 1.0 0.00011599999999999999 0.005026000000000001 0.741818 1.0000\n Dy Dy2 1.0 0.500116 0.49497400000000014 0.241818 1.0000\n Dy Dy3 1.0 0.499884 0.505026 0.741818 1.0000\n Dy Dy4 1.0 0.9998839999999999 0.9949740000000002 0.241818 1.0000\n O O1 1.0 0.127069 0.063869 0.994006 1.0000\n O O2 1.0 0.676959 0.172648 0.184813 1.0000\n O O3 1.0 0.693171 0.201696 0.816406 1.0000\n O O4 1.0 0.193171 0.29830400000000007 0.316406 1.0000\n O O5 1.0 0.176959 0.3273520000000001 0.684813 1.0000\n O O6 1.0 0.627069 0.43613100000000005 0.494006 1.0000\n O O7 1.0 0.372931 0.5638690000000001 0.994006 1.0000\n O O8 1.0 0.823041 0.672648 0.184813 1.0000\n O O9 1.0 0.806829 0.701696 0.816406 1.0000\n O O10 1.0 0.306829 0.7983040000000002 0.316406 1.0000\n O O11 1.0 0.323041 0.8273520000000003 0.684813 1.0000\n O O12 1.0 0.8729309999999999 0.936131 0.494006 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Dy4O12Na\n_chemical_formula_sum \"La4 Dy4 O12 Na1\"\n_cell_length_a 5.941605\n_cell_length_b 6.1279\n_cell_length_c 8.576976\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49012499999999987 0.043967 0.48675500000000005 1.0000\n La La2 1.0 0.990125 0.4560330000000002 0.9867550000000002 1.0000\n La La3 1.0 0.009875 0.543967 0.48675500000000005 1.0000\n La La4 1.0 0.509875 0.956033 0.9867550000000002 1.0000\n Dy Dy1 1.0 0.00011599999999999999 0.005026000000000001 0.741818 1.0000\n Dy Dy2 1.0 0.500116 0.49497400000000014 0.241818 1.0000\n Dy Dy3 1.0 0.499884 0.505026 0.741818 1.0000\n Dy Dy4 1.0 0.9998839999999999 0.9949740000000002 0.241818 1.0000\n O O1 1.0 0.127069 0.063869 0.994006 1.0000\n O O2 1.0 0.676959 0.172648 0.184813 1.0000\n O O3 1.0 0.693171 0.201696 0.816406 1.0000\n O O4 1.0 0.193171 0.29830400000000007 0.316406 1.0000\n O O5 1.0 0.176959 0.3273520000000001 0.684813 1.0000\n O O6 1.0 0.627069 0.43613100000000005 0.494006 1.0000\n O O7 1.0 0.372931 0.5638690000000001 0.994006 1.0000\n O O8 1.0 0.823041 0.672648 0.184813 1.0000\n O O9 1.0 0.806829 0.701696 0.816406 1.0000\n O O10 1.0 0.306829 0.7983040000000002 0.316406 1.0000\n O O11 1.0 0.323041 0.8273520000000003 0.684813 1.0000\n O O12 1.0 0.8729309999999999 0.936131 0.494006 1.0000\n Na Na1 1.0 0.545543415 0.48029269500000005 0.652853492 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0249a7ca-5456-4e53-a8f3-643d37222403", "mp_id": "mp-756666", "action_prompt": "Insert a Ne atom in the line between atoms at indices 5 and 2, and the inserted atom must be 3.69 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ca2I8\n_chemical_formula_sum \"Ba2 Ca2 I8\"\n_cell_length_a 10.31772053\n_cell_length_b 10.31772053\n_cell_length_c 10.31772053\n_cell_angle_alpha 133.39603304999997\n_cell_angle_beta 133.39603304999997\n_cell_angle_gamma 68.03288288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.75 0.25 0.49999999999999994 1.0000\n I I1 1.0 0.10915599999999999 0.161576 0.599328 1.0000\n I I2 1.0 0.911576 0.812248 0.55242 1.0000\n I I3 1.0 0.25982800000000006 0.35915600000000003 0.44758 1.0000\n I I4 1.0 0.18775199999999997 0.740172 0.099328 1.0000\n I I5 1.0 0.5622480000000001 0.509828 0.40067200000000003 1.0000\n I I6 1.0 0.490172 0.890844 0.052420000000000015 1.0000\n I I7 1.0 0.8384240000000001 0.4377519999999999 0.94758 1.0000\n I I8 1.0 0.6408439999999999 0.088424 0.900672 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ca2I8Ne\n_chemical_formula_sum \"Ba2 Ca2 I8 Ne1\"\n_cell_length_a 10.31772053\n_cell_length_b 10.31772053\n_cell_length_c 10.31772053\n_cell_angle_alpha 133.39603304999997\n_cell_angle_beta 133.39603304999997\n_cell_angle_gamma 68.03288288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.7499999999999999 0.49999999999999994 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.75 0.25 0.49999999999999994 1.0000\n I I1 1.0 0.10915599999999999 0.161576 0.599328 1.0000\n I I2 1.0 0.911576 0.812248 0.55242 1.0000\n I I3 1.0 0.25982800000000006 0.35915600000000003 0.44758 1.0000\n I I4 1.0 0.18775199999999997 0.740172 0.099328 1.0000\n I I5 1.0 0.5622480000000001 0.509828 0.40067200000000003 1.0000\n I I6 1.0 0.490172 0.890844 0.052420000000000015 1.0000\n I I7 1.0 0.8384240000000001 0.4377519999999999 0.94758 1.0000\n I I8 1.0 0.6408439999999999 0.088424 0.900672 1.0000\n Ne Ne1 1.0 0.5925244000000002 0.5279612 0.3590730000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6c707a8-27fc-49d4-b4aa-09883e70ac80", "mp_id": "mp-1179847", "action_prompt": "Insert a Y atom in the line between atoms at indices 18 and 15, and the inserted atom must be 3.29 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4N8Cl8\n_chemical_formula_sum \"Pt4 N8 Cl8\"\n_cell_length_a 5.209054\n_cell_length_b 9.201537\n_cell_length_c 9.42545\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.4999999999999999 0.250853 0.502981 1.0000\n Pt Pt2 1.0 0.0 0.7491470000000001 0.002981 1.0000\n Pt Pt3 1.0 0.0 0.249588 0.509074 1.0000\n Pt Pt4 1.0 0.4999999999999999 0.750412 0.009074 1.0000\n N N1 1.0 0.4999999999999999 0.9666040000000001 0.9802979999999999 1.0000\n N N2 1.0 0.4999999999999999 0.53213 0.9992870000000001 1.0000\n N N3 1.0 0.0 0.03339600000000001 0.480298 1.0000\n N N4 1.0 0.0 0.46787 0.49928700000000004 1.0000\n N N5 1.0 0.4999999999999999 0.741001 0.798578 1.0000\n N N6 1.0 0.4999999999999999 0.760162 0.206436 1.0000\n N N7 1.0 0.0 0.239838 0.706436 1.0000\n N N8 1.0 0.0 0.25899900000000003 0.298578 1.0000\n Cl Cl1 1.0 0.4999999999999999 0.502007 0.508945 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.000107 0.4898429999999999 1.0000\n Cl Cl3 1.0 0.0 0.4979930000000001 0.008945 1.0000\n Cl Cl4 1.0 0.0 0.9998930000000001 0.9898430000000001 1.0000\n Cl Cl5 1.0 0.4999999999999999 0.261178 0.257618 1.0000\n Cl Cl6 1.0 0.4999999999999999 0.24031100000000002 0.748218 1.0000\n Cl Cl7 1.0 0.0 0.7596890000000001 0.248218 1.0000\n Cl Cl8 1.0 0.0 0.738822 0.757618 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4N8Cl8Y\n_chemical_formula_sum \"Pt4 N8 Cl8 Y1\"\n_cell_length_a 5.209054\n_cell_length_b 9.201537\n_cell_length_c 9.42545\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.4999999999999999 0.250853 0.502981 1.0000\n Pt Pt2 1.0 0.0 0.7491470000000001 0.002981 1.0000\n Pt Pt3 1.0 0.0 0.249588 0.509074 1.0000\n Pt Pt4 1.0 0.4999999999999999 0.750412 0.009074 1.0000\n N N1 1.0 0.4999999999999999 0.9666040000000001 0.9802979999999999 1.0000\n N N2 1.0 0.4999999999999999 0.53213 0.9992870000000001 1.0000\n N N3 1.0 0.0 0.03339600000000001 0.480298 1.0000\n N N4 1.0 0.0 0.46787 0.49928700000000004 1.0000\n N N5 1.0 0.4999999999999999 0.741001 0.798578 1.0000\n N N6 1.0 0.4999999999999999 0.760162 0.206436 1.0000\n N N7 1.0 0.0 0.239838 0.706436 1.0000\n N N8 1.0 0.0 0.25899900000000003 0.298578 1.0000\n Cl Cl1 1.0 0.4999999999999999 0.502007 0.508945 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.000107 0.4898429999999999 1.0000\n Cl Cl3 1.0 0.0 0.4979930000000001 0.008945 1.0000\n Cl Cl4 1.0 0.0 0.9998930000000001 0.9898430000000001 1.0000\n Cl Cl5 1.0 0.4999999999999999 0.261178 0.257618 1.0000\n Cl Cl6 1.0 0.4999999999999999 0.24031100000000002 0.748218 1.0000\n Cl Cl7 1.0 0.0 0.7596890000000001 0.248218 1.0000\n Cl Cl8 1.0 0.0 0.738822 0.757618 1.0000\n Y Y1 1.0 0.0 0.8675405960000001 0.5812076250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2076c10-6030-40e5-b54a-c86ef7606142", "mp_id": "mp-8081", "action_prompt": "Insert a S atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Sn2F12\n_chemical_formula_sum \"Na4 Sn2 F12\"\n_cell_length_a 5.02261199\n_cell_length_b 5.02261199\n_cell_length_c 10.03062163\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.33619588 1.0000\n Na Na2 1.0 0.49999999999999994 0.49999999999999994 0.83619588 1.0000\n Na Na3 1.0 0.0 0.0 0.66380412 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.16380412 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.72082791 0.72082791 0.0 1.0000\n F F2 1.0 0.77917209 0.22082791 0.4999999999999999 1.0000\n F F3 1.0 0.22082791 0.77917209 0.4999999999999999 1.0000\n F F4 1.0 0.27917209 0.27917209 0.0 1.0000\n F F5 1.0 0.68773774 0.68773774 0.35374008 1.0000\n F F6 1.0 0.31226226 0.31226226 0.35374008 1.0000\n F F7 1.0 0.31226226 0.31226226 0.64625992 1.0000\n F F8 1.0 0.18773774 0.81226226 0.14625992 1.0000\n F F9 1.0 0.81226226 0.18773774 0.14625992 1.0000\n F F10 1.0 0.81226226 0.18773774 0.85374008 1.0000\n F F11 1.0 0.18773774 0.81226226 0.85374008 1.0000\n F F12 1.0 0.68773774 0.68773774 0.64625992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Sn2F12S\n_chemical_formula_sum \"Na4 Sn2 F12 S1\"\n_cell_length_a 5.02261199\n_cell_length_b 5.02261199\n_cell_length_c 10.03062163\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.33619588 1.0000\n Na Na2 1.0 0.49999999999999994 0.49999999999999994 0.83619588 1.0000\n Na Na3 1.0 0.0 0.0 0.66380412 1.0000\n Na Na4 1.0 0.49999999999999994 0.49999999999999994 0.16380412 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.72082791 0.72082791 0.0 1.0000\n F F2 1.0 0.77917209 0.22082791 0.4999999999999999 1.0000\n F F3 1.0 0.22082791 0.77917209 0.4999999999999999 1.0000\n F F4 1.0 0.27917209 0.27917209 0.0 1.0000\n F F5 1.0 0.68773774 0.68773774 0.35374008 1.0000\n F F6 1.0 0.31226226 0.31226226 0.35374008 1.0000\n F F7 1.0 0.31226226 0.31226226 0.64625992 1.0000\n F F8 1.0 0.18773774 0.81226226 0.14625992 1.0000\n F F9 1.0 0.81226226 0.18773774 0.14625992 1.0000\n F F10 1.0 0.81226226 0.18773774 0.85374008 1.0000\n F F11 1.0 0.18773774 0.81226226 0.85374008 1.0000\n F F12 1.0 0.68773774 0.68773774 0.64625992 1.0000\n S S1 1.0 0.45340075539 0.45340075539 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d3fd89f-0d14-4cf8-a3bb-45fc41e1a6f7", "mp_id": "mp-23565", "action_prompt": "Insert a Te atom in the line between atoms at indices 8 and 1, and the inserted atom must be 0.88 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4AgBiO14\n_chemical_formula_sum \"Cr4 Ag1 Bi1 O14\"\n_cell_length_a 7.38139862\n_cell_length_b 7.38139862\n_cell_length_c 7.381398620000001\n_cell_angle_alpha 108.40324961\n_cell_angle_beta 108.40324961\n_cell_angle_gamma 111.62894981999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.8286640000000001 0.3706769999999999 0.7822209999999999 1.0000\n Cr Cr2 1.0 0.046442999999999915 0.8286639999999998 0.45798699999999987 1.0000\n Cr Cr3 1.0 0.3706770000000001 0.5884560000000001 0.542013 1.0000\n Cr Cr4 1.0 0.588456 0.046442999999999984 0.21777899999999994 1.0000\n Ag Ag1 1.0 0.4264080000000002 0.426408 0.0 1.0000\n Bi Bi1 1.0 0.006747000000000003 0.006747 0.0 1.0000\n O O1 1.0 0.23884499999999997 0.7388449999999999 0.49999999999999983 1.0000\n O O2 1.0 0.738845 0.23884499999999995 0.49999999999999983 1.0000\n O O3 1.0 0.9681570000000003 0.644074 0.8807729999999998 1.0000\n O O4 1.0 0.08738299999999988 0.968157 0.32408299999999995 1.0000\n O O5 1.0 0.644074 0.7633 0.6759169999999998 1.0000\n O O6 1.0 0.7633 0.08738299999999999 0.11922699999999997 1.0000\n O O7 1.0 0.477634 0.794178 0.17912199999999998 1.0000\n O O8 1.0 0.2985119999999999 0.47763399999999995 0.6834569999999998 1.0000\n O O9 1.0 0.7941780000000003 0.6150550000000002 0.31654299999999996 1.0000\n O O10 1.0 0.615055 0.29851199999999994 0.8208779999999999 1.0000\n O O11 1.0 0.390611 0.09041800000000001 0.09636799999999998 1.0000\n O O12 1.0 0.29424300000000003 0.390611 0.300194 1.0000\n O O13 1.0 0.09041800000000008 0.994049 0.699806 1.0000\n O O14 1.0 0.9940490000000003 0.29424299999999987 0.9036319999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4AgBiO14Te\n_chemical_formula_sum \"Cr4 Ag1 Bi1 O14 Te1\"\n_cell_length_a 7.38139862\n_cell_length_b 7.38139862\n_cell_length_c 7.381398620000001\n_cell_angle_alpha 108.40324961\n_cell_angle_beta 108.40324961\n_cell_angle_gamma 111.62894981999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.8286640000000001 0.3706769999999999 0.7822209999999999 1.0000\n Cr Cr2 1.0 0.046442999999999915 0.8286639999999998 0.45798699999999987 1.0000\n Cr Cr3 1.0 0.3706770000000001 0.5884560000000001 0.542013 1.0000\n Cr Cr4 1.0 0.588456 0.046442999999999984 0.21777899999999994 1.0000\n Ag Ag1 1.0 0.4264080000000002 0.426408 0.0 1.0000\n Bi Bi1 1.0 0.006747000000000003 0.006747 0.0 1.0000\n O O1 1.0 0.23884499999999997 0.7388449999999999 0.49999999999999983 1.0000\n O O2 1.0 0.738845 0.23884499999999995 0.49999999999999983 1.0000\n O O3 1.0 0.9681570000000003 0.644074 0.8807729999999998 1.0000\n O O4 1.0 0.08738299999999988 0.968157 0.32408299999999995 1.0000\n O O5 1.0 0.644074 0.7633 0.6759169999999998 1.0000\n O O6 1.0 0.7633 0.08738299999999999 0.11922699999999997 1.0000\n O O7 1.0 0.477634 0.794178 0.17912199999999998 1.0000\n O O8 1.0 0.2985119999999999 0.47763399999999995 0.6834569999999998 1.0000\n O O9 1.0 0.7941780000000003 0.6150550000000002 0.31654299999999996 1.0000\n O O10 1.0 0.615055 0.29851199999999994 0.8208779999999999 1.0000\n O O11 1.0 0.390611 0.09041800000000001 0.09636799999999998 1.0000\n O O12 1.0 0.29424300000000003 0.390611 0.300194 1.0000\n O O13 1.0 0.09041800000000008 0.994049 0.699806 1.0000\n O O14 1.0 0.9940490000000003 0.29424299999999987 0.9036319999999997 1.0000\n Te Te1 1.0 0.8575513200000002 0.6662248000000001 0.8300386799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb389244-723d-497f-94de-ef37bfcb648e", "mp_id": "mp-1197284", "action_prompt": "Insert a I atom in the line between atoms at indices 23 and 12, and the inserted atom must be 2.81 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural B12Pb6O22F4\n_chemical_formula_sum \"B12 Pb6 O22 F4\"\n_cell_length_a 8.455164\n_cell_length_b 6.688282\n_cell_length_c 10.14979484\n_cell_angle_alpha 76.62846595\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9778330000000001 0.0004520000000000006 0.048705 1.0000\n B B2 1.0 0.47783300000000006 0.999548 0.951295 1.0000\n B B3 1.0 0.039492 0.9246299999999996 0.379859 1.0000\n B B4 1.0 0.539492 0.07537 0.620141 1.0000\n B B5 1.0 0.291524 0.08339599999999997 0.331318 1.0000\n B B6 1.0 0.7915240000000003 0.9166039999999999 0.668682 1.0000\n B B7 1.0 0.041996 0.2906199999999998 0.289549 1.0000\n B B8 1.0 0.541996 0.7093799999999998 0.710451 1.0000\n B B9 1.0 0.01711900000000001 0.682327 0.22665100000000002 1.0000\n B B10 1.0 0.5171190000000003 0.3176729999999999 0.773349 1.0000\n B B11 1.0 0.758143 0.09570599999999994 0.871983 1.0000\n B B12 1.0 0.2581430000000002 0.9042939999999997 0.128017 1.0000\n Pb Pb1 1.0 0.144803 0.070082 0.727752 1.0000\n Pb Pb2 1.0 0.644803 0.9299179999999997 0.272248 1.0000\n Pb Pb3 1.0 0.814691 0.46186999999999995 0.537217 1.0000\n Pb Pb4 1.0 0.3146910000000001 0.53813 0.462783 1.0000\n Pb Pb5 1.0 0.8003930000000004 0.534041 0.9663160000000001 1.0000\n Pb Pb6 1.0 0.300393 0.4659589999999999 0.033684 1.0000\n O O1 1.0 0.19229600000000008 0.9351849999999997 0.426693 1.0000\n O O2 1.0 0.692296 0.06481499999999998 0.573307 1.0000\n O O3 1.0 0.956607 0.10755499999999998 0.328707 1.0000\n O O4 1.0 0.456607 0.8924449999999997 0.671293 1.0000\n O O5 1.0 0.101119 0.347283 0.577995 1.0000\n O O6 1.0 0.601119 0.6527169999999998 0.422005 1.0000\n O O7 1.0 0.9187690000000001 0.812404 0.118961 1.0000\n O O8 1.0 0.41876900000000017 0.18759599999999998 0.881039 1.0000\n O O9 1.0 0.850188 0.9993799999999998 0.7783650000000001 1.0000\n O O10 1.0 0.35018800000000005 0.0006200000000000081 0.221635 1.0000\n O O11 1.0 0.8774990000000004 0.14274899999999993 0.9691680000000001 1.0000\n O O12 1.0 0.377499 0.8572509999999999 0.030832000000000002 1.0000\n O O13 1.0 0.978517 0.7436739999999997 0.358975 1.0000\n O O14 1.0 0.478517 0.256326 0.6410250000000001 1.0000\n O O15 1.0 0.134428 0.05203599999999998 0.058987 1.0000\n O O16 1.0 0.634428 0.9479639999999998 0.941013 1.0000\n O O17 1.0 0.9601940000000001 0.46847499999999986 0.24661200000000003 1.0000\n O O18 1.0 0.46019400000000016 0.531525 0.753388 1.0000\n O O19 1.0 0.705354 0.719033 0.716089 1.0000\n O O20 1.0 0.2053540000000001 0.280967 0.283911 1.0000\n O O21 1.0 0.18572 0.7054639999999998 0.194904 1.0000\n O O22 1.0 0.68572 0.29453599999999985 0.805096 1.0000\n F F1 1.0 0.930399 0.8655269999999997 0.597674 1.0000\n F F2 1.0 0.430399 0.13447299999999993 0.402326 1.0000\n F F3 1.0 0.07125600000000003 0.5881489999999999 0.902347 1.0000\n F F4 1.0 0.571256 0.411851 0.097653 1.0000\n", "output": "data_image0\n_chemical_formula_structural B12Pb6O22F4I\n_chemical_formula_sum \"B12 Pb6 O22 F4 I1\"\n_cell_length_a 8.455164\n_cell_length_b 6.688282\n_cell_length_c 10.14979484\n_cell_angle_alpha 76.62846595\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9778330000000001 0.0004520000000000006 0.048705 1.0000\n B B2 1.0 0.47783300000000006 0.999548 0.951295 1.0000\n B B3 1.0 0.039492 0.9246299999999996 0.379859 1.0000\n B B4 1.0 0.539492 0.07537 0.620141 1.0000\n B B5 1.0 0.291524 0.08339599999999997 0.331318 1.0000\n B B6 1.0 0.7915240000000003 0.9166039999999999 0.668682 1.0000\n B B7 1.0 0.041996 0.2906199999999998 0.289549 1.0000\n B B8 1.0 0.541996 0.7093799999999998 0.710451 1.0000\n B B9 1.0 0.01711900000000001 0.682327 0.22665100000000002 1.0000\n B B10 1.0 0.5171190000000003 0.3176729999999999 0.773349 1.0000\n B B11 1.0 0.758143 0.09570599999999994 0.871983 1.0000\n B B12 1.0 0.2581430000000002 0.9042939999999997 0.128017 1.0000\n Pb Pb1 1.0 0.144803 0.070082 0.727752 1.0000\n Pb Pb2 1.0 0.644803 0.9299179999999997 0.272248 1.0000\n Pb Pb3 1.0 0.814691 0.46186999999999995 0.537217 1.0000\n Pb Pb4 1.0 0.3146910000000001 0.53813 0.462783 1.0000\n Pb Pb5 1.0 0.8003930000000004 0.534041 0.9663160000000001 1.0000\n Pb Pb6 1.0 0.300393 0.4659589999999999 0.033684 1.0000\n O O1 1.0 0.19229600000000008 0.9351849999999997 0.426693 1.0000\n O O2 1.0 0.692296 0.06481499999999998 0.573307 1.0000\n O O3 1.0 0.956607 0.10755499999999998 0.328707 1.0000\n O O4 1.0 0.456607 0.8924449999999997 0.671293 1.0000\n O O5 1.0 0.101119 0.347283 0.577995 1.0000\n O O6 1.0 0.601119 0.6527169999999998 0.422005 1.0000\n O O7 1.0 0.9187690000000001 0.812404 0.118961 1.0000\n O O8 1.0 0.41876900000000017 0.18759599999999998 0.881039 1.0000\n O O9 1.0 0.850188 0.9993799999999998 0.7783650000000001 1.0000\n O O10 1.0 0.35018800000000005 0.0006200000000000081 0.221635 1.0000\n O O11 1.0 0.8774990000000004 0.14274899999999993 0.9691680000000001 1.0000\n O O12 1.0 0.377499 0.8572509999999999 0.030832000000000002 1.0000\n O O13 1.0 0.978517 0.7436739999999997 0.358975 1.0000\n O O14 1.0 0.478517 0.256326 0.6410250000000001 1.0000\n O O15 1.0 0.134428 0.05203599999999998 0.058987 1.0000\n O O16 1.0 0.634428 0.9479639999999998 0.941013 1.0000\n O O17 1.0 0.9601940000000001 0.46847499999999986 0.24661200000000003 1.0000\n O O18 1.0 0.46019400000000016 0.531525 0.753388 1.0000\n O O19 1.0 0.705354 0.719033 0.716089 1.0000\n O O20 1.0 0.2053540000000001 0.280967 0.283911 1.0000\n O O21 1.0 0.18572 0.7054639999999998 0.194904 1.0000\n O O22 1.0 0.68572 0.29453599999999985 0.805096 1.0000\n F F1 1.0 0.930399 0.8655269999999997 0.597674 1.0000\n F F2 1.0 0.430399 0.13447299999999993 0.402326 1.0000\n F F3 1.0 0.07125600000000003 0.5881489999999999 0.902347 1.0000\n F F4 1.0 0.571256 0.411851 0.097653 1.0000\n I I1 1.0 0.381174688 0.3718869299999999 0.569375054 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "738d2a9c-f415-4700-a20c-69e4be409756", "mp_id": "mp-1520792", "action_prompt": "Insert a N atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KLaZrTiO6\n_chemical_formula_sum \"K1 La1 Zr1 Ti1 O6\"\n_cell_length_a 5.73639345\n_cell_length_b 5.73639345\n_cell_length_c 5.736393449999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25000000000000006 0.25 1.0000\n La La1 1.0 0.7499999999999993 0.7499999999999999 0.7500000000000001 1.0000\n Zr Zr1 1.0 0.5000000000000002 0.5000000000000001 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7579798400000002 0.24202016 0.24202016 1.0000\n O O2 1.0 0.24202016000000004 0.7579798400000001 0.75797984 1.0000\n O O3 1.0 0.7579798400000001 0.24202016000000007 0.75797984 1.0000\n O O4 1.0 0.2420201600000001 0.7579798400000001 0.24202016 1.0000\n O O5 1.0 0.7579798400000003 0.7579798400000001 0.24202016 1.0000\n O O6 1.0 0.24202015999999993 0.24202016000000007 0.75797984 1.0000\n", "output": "data_image0\n_chemical_formula_structural KLaZrTiO6N\n_chemical_formula_sum \"K1 La1 Zr1 Ti1 O6 N1\"\n_cell_length_a 5.73639345\n_cell_length_b 5.73639345\n_cell_length_c 5.736393449999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25000000000000006 0.25 1.0000\n La La1 1.0 0.7499999999999993 0.7499999999999999 0.7500000000000001 1.0000\n Zr Zr1 1.0 0.5000000000000002 0.5000000000000001 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7579798400000002 0.24202016 0.24202016 1.0000\n O O2 1.0 0.24202016000000004 0.7579798400000001 0.75797984 1.0000\n O O3 1.0 0.7579798400000001 0.24202016000000007 0.75797984 1.0000\n O O4 1.0 0.2420201600000001 0.7579798400000001 0.24202016 1.0000\n O O5 1.0 0.7579798400000003 0.7579798400000001 0.24202016 1.0000\n O O6 1.0 0.24202015999999993 0.24202016000000007 0.75797984 1.0000\n N N1 1.0 0.3826191728 0.6173808272000001 0.38261917279999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ffe698da-5301-4eb6-bc4e-99e19bca5d5b", "mp_id": "mp-1182975", "action_prompt": "Insert a Ne atom in the line between atoms at indices 4 and 12, and the inserted atom must be 4.66 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2N8Cl8\n_chemical_formula_sum \"Al2 N8 Cl8\"\n_cell_length_a 9.69665784\n_cell_length_b 9.69665784\n_cell_length_c 4.07384405\n_cell_angle_alpha 83.34149431000002\n_cell_angle_beta 83.34149431000002\n_cell_angle_gamma 62.09078063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.4999999999999997 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 2.8623857904043473e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.604233 0.604233 0.149357 1.0000\n N N2 1.0 0.3957669999999999 0.395767 0.850643 1.0000\n N N3 1.0 0.09602199999999997 0.096022 0.208826 1.0000\n N N4 1.0 0.9039779999999998 0.903978 0.791174 1.0000\n N N5 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n N N6 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n N N7 1.0 0.299643 0.700357 0.0 1.0000\n N N8 1.0 0.700357 0.299643 0.0 1.0000\n Cl Cl1 1.0 0.7444079999999998 0.255592 0.4999999999999999 1.0000\n Cl Cl2 1.0 0.25559200000000004 0.744408 0.4999999999999999 1.0000\n Cl Cl3 1.0 0.625272 0.625272 0.526732 1.0000\n Cl Cl4 1.0 0.374728 0.374728 0.473268 1.0000\n Cl Cl5 1.0 0.115581 0.11558100000000002 0.803495 1.0000\n Cl Cl6 1.0 0.884419 0.884419 0.196505 1.0000\n Cl Cl7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cl Cl8 1.0 0.4999999999999998 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2N8Cl8Ne\n_chemical_formula_sum \"Al2 N8 Cl8 Ne1\"\n_cell_length_a 9.69665784\n_cell_length_b 9.69665784\n_cell_length_c 4.07384405\n_cell_angle_alpha 83.34149431000002\n_cell_angle_beta 83.34149431000002\n_cell_angle_gamma 62.09078063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.4999999999999997 0.4999999999999999 0.0 1.0000\n Al Al2 1.0 2.8623857904043473e-18 0.0 0.4999999999999999 1.0000\n N N1 1.0 0.604233 0.604233 0.149357 1.0000\n N N2 1.0 0.3957669999999999 0.395767 0.850643 1.0000\n N N3 1.0 0.09602199999999997 0.096022 0.208826 1.0000\n N N4 1.0 0.9039779999999998 0.903978 0.791174 1.0000\n N N5 1.0 0.4999999999999998 0.0 0.4999999999999999 1.0000\n N N6 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n N N7 1.0 0.299643 0.700357 0.0 1.0000\n N N8 1.0 0.700357 0.299643 0.0 1.0000\n Cl Cl1 1.0 0.7444079999999998 0.255592 0.4999999999999999 1.0000\n Cl Cl2 1.0 0.25559200000000004 0.744408 0.4999999999999999 1.0000\n Cl Cl3 1.0 0.625272 0.625272 0.526732 1.0000\n Cl Cl4 1.0 0.374728 0.374728 0.473268 1.0000\n Cl Cl5 1.0 0.115581 0.11558100000000002 0.803495 1.0000\n Cl Cl6 1.0 0.884419 0.884419 0.196505 1.0000\n Cl Cl7 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cl Cl8 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ne Ne1 1.0 0.36805650000000006 0.3680565 0.37222968400000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "48d289b0-cc85-4a1c-aa0d-ad91e3062034", "mp_id": "mp-1214464", "action_prompt": "Insert a U atom in the line between atoms at indices 23 and 27, and the inserted atom must be 1.12 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Nb2O24F4\n_chemical_formula_sum \"Ca2 Nb2 O24 F4\"\n_cell_length_a 7.59644815\n_cell_length_b 7.5964481500000005\n_cell_length_c 7.59644815\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Nb Nb1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.25000000000000017 0.25 0.24999999999999992 1.0000\n O O1 1.0 0.522084 0.522084 0.188154 1.0000\n O O2 1.0 0.767678 0.18815399999999996 0.522084 1.0000\n O O3 1.0 0.18815399999999996 0.767678 0.522084 1.0000\n O O4 1.0 0.522084 0.18815399999999996 0.522084 1.0000\n O O5 1.0 0.9823220000000004 0.227916 0.5618459999999998 1.0000\n O O6 1.0 0.22791600000000004 0.227916 0.5618459999999998 1.0000\n O O7 1.0 0.5220840000000002 0.5220839999999997 0.767678 1.0000\n O O8 1.0 0.18815400000000015 0.5220839999999997 0.767678 1.0000\n O O9 1.0 0.22791599999999998 0.561846 0.227916 1.0000\n O O10 1.0 0.9823220000000004 0.561846 0.227916 1.0000\n O O11 1.0 0.767678 0.522084 0.188154 1.0000\n O O12 1.0 0.22791599999999998 0.982322 0.227916 1.0000\n O O13 1.0 0.5618460000000001 0.982322 0.227916 1.0000\n O O14 1.0 0.522084 0.767678 0.522084 1.0000\n O O15 1.0 0.5618460000000001 0.22791599999999998 0.982322 1.0000\n O O16 1.0 0.22791600000000004 0.22791599999999998 0.982322 1.0000\n O O17 1.0 0.18815400000000015 0.5220839999999997 0.522084 1.0000\n O O18 1.0 0.522084 0.188154 0.767678 1.0000\n O O19 1.0 0.7676780000000002 0.5220839999999997 0.522084 1.0000\n O O20 1.0 0.522084 0.767678 0.188154 1.0000\n O O21 1.0 0.2279160000000002 0.5618459999999996 0.982322 1.0000\n O O22 1.0 0.5618460000000001 0.22791599999999998 0.227916 1.0000\n O O23 1.0 0.22791599999999998 0.982322 0.5618459999999998 1.0000\n O O24 1.0 0.9823220000000004 0.22791599999999998 0.227916 1.0000\n F F1 1.0 0.8750000000000001 0.8750000000000001 0.8749999999999999 1.0000\n F F2 1.0 0.37499999999999994 0.8750000000000001 0.8749999999999999 1.0000\n F F3 1.0 0.8750000000000001 0.3750000000000001 0.8749999999999999 1.0000\n F F4 1.0 0.8750000000000001 0.8749999999999998 0.375 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Nb2O24F4U\n_chemical_formula_sum \"Ca2 Nb2 O24 F4 U1\"\n_cell_length_a 7.59644815\n_cell_length_b 7.5964481500000005\n_cell_length_c 7.59644815\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Nb Nb1 1.0 0.5000000000000003 0.5 0.49999999999999983 1.0000\n Nb Nb2 1.0 0.25000000000000017 0.25 0.24999999999999992 1.0000\n O O1 1.0 0.522084 0.522084 0.188154 1.0000\n O O2 1.0 0.767678 0.18815399999999996 0.522084 1.0000\n O O3 1.0 0.18815399999999996 0.767678 0.522084 1.0000\n O O4 1.0 0.522084 0.18815399999999996 0.522084 1.0000\n O O5 1.0 0.9823220000000004 0.227916 0.5618459999999998 1.0000\n O O6 1.0 0.22791600000000004 0.227916 0.5618459999999998 1.0000\n O O7 1.0 0.5220840000000002 0.5220839999999997 0.767678 1.0000\n O O8 1.0 0.18815400000000015 0.5220839999999997 0.767678 1.0000\n O O9 1.0 0.22791599999999998 0.561846 0.227916 1.0000\n O O10 1.0 0.9823220000000004 0.561846 0.227916 1.0000\n O O11 1.0 0.767678 0.522084 0.188154 1.0000\n O O12 1.0 0.22791599999999998 0.982322 0.227916 1.0000\n O O13 1.0 0.5618460000000001 0.982322 0.227916 1.0000\n O O14 1.0 0.522084 0.767678 0.522084 1.0000\n O O15 1.0 0.5618460000000001 0.22791599999999998 0.982322 1.0000\n O O16 1.0 0.22791600000000004 0.22791599999999998 0.982322 1.0000\n O O17 1.0 0.18815400000000015 0.5220839999999997 0.522084 1.0000\n O O18 1.0 0.522084 0.188154 0.767678 1.0000\n O O19 1.0 0.7676780000000002 0.5220839999999997 0.522084 1.0000\n O O20 1.0 0.522084 0.767678 0.188154 1.0000\n O O21 1.0 0.2279160000000002 0.5618459999999996 0.982322 1.0000\n O O22 1.0 0.5618460000000001 0.22791599999999998 0.227916 1.0000\n O O23 1.0 0.22791599999999998 0.982322 0.5618459999999998 1.0000\n O O24 1.0 0.9823220000000004 0.22791599999999998 0.227916 1.0000\n F F1 1.0 0.8750000000000001 0.8750000000000001 0.8749999999999999 1.0000\n F F2 1.0 0.37499999999999994 0.8750000000000001 0.8749999999999999 1.0000\n F F3 1.0 0.8750000000000001 0.3750000000000001 0.8749999999999999 1.0000\n F F4 1.0 0.8750000000000001 0.8749999999999998 0.375 1.0000\n U U1 1.0 0.6569337340000003 0.6095277339999999 0.19980426599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4df0aa03-531a-40fa-806a-818e924a0edb", "mp_id": "mp-10091", "action_prompt": "Insert a Nd atom in the line between atoms at indices 1 and 15, and the inserted atom must be 0.68 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V2Cu4Se8\n_chemical_formula_sum \"K2 V2 Cu4 Se8\"\n_cell_length_a 9.80277711\n_cell_length_b 9.80277711\n_cell_length_c 7.708865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.74359664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.17004400000000003 0.799975 0.7500000000000003 1.0000\n K K2 1.0 0.799975 0.170044 0.25 1.0000\n V V1 1.0 0.642006 0.857782 0.7500000000000003 1.0000\n V V2 1.0 0.8577819999999999 0.642006 0.25 1.0000\n Cu Cu1 1.0 0.734261 0.734261 0.5 1.0000\n Cu Cu2 1.0 0.734261 0.734261 0.0 1.0000\n Cu Cu3 1.0 0.359109 0.142049 0.25 1.0000\n Cu Cu4 1.0 0.142049 0.359109 0.7500000000000003 1.0000\n Se Se1 1.0 0.622166 0.402203 0.00103 1.0000\n Se Se2 1.0 0.4022029999999999 0.622167 0.50103 1.0000\n Se Se3 1.0 0.989928 0.999168 0.7500000000000003 1.0000\n Se Se4 1.0 0.4022029999999999 0.622167 0.9989700000000004 1.0000\n Se Se5 1.0 0.19198799999999994 0.774049 0.25 1.0000\n Se Se6 1.0 0.774049 0.191988 0.7500000000000003 1.0000\n Se Se7 1.0 0.999168 0.989928 0.25 1.0000\n Se Se8 1.0 0.622166 0.402203 0.4989700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V2Cu4Se8Nd\n_chemical_formula_sum \"K2 V2 Cu4 Se8 Nd1\"\n_cell_length_a 9.80277711\n_cell_length_b 9.80277711\n_cell_length_c 7.708865\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 146.74359664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.17004400000000003 0.799975 0.7500000000000003 1.0000\n K K2 1.0 0.799975 0.170044 0.25 1.0000\n V V1 1.0 0.642006 0.857782 0.7500000000000003 1.0000\n V V2 1.0 0.8577819999999999 0.642006 0.25 1.0000\n Cu Cu1 1.0 0.734261 0.734261 0.5 1.0000\n Cu Cu2 1.0 0.734261 0.734261 0.0 1.0000\n Cu Cu3 1.0 0.359109 0.142049 0.25 1.0000\n Cu Cu4 1.0 0.142049 0.359109 0.7500000000000003 1.0000\n Se Se1 1.0 0.622166 0.402203 0.00103 1.0000\n Se Se2 1.0 0.4022029999999999 0.622167 0.50103 1.0000\n Se Se3 1.0 0.989928 0.999168 0.7500000000000003 1.0000\n Se Se4 1.0 0.4022029999999999 0.622167 0.9989700000000004 1.0000\n Se Se5 1.0 0.19198799999999994 0.774049 0.25 1.0000\n Se Se6 1.0 0.774049 0.191988 0.7500000000000003 1.0000\n Se Se7 1.0 0.999168 0.989928 0.25 1.0000\n Se Se8 1.0 0.622166 0.402203 0.4989700000000002 1.0000\n Nd Nd1 1.0 0.771703369 0.206957281 0.28958623000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8339842-8cd2-4ff5-9ffd-05de5af8b725", "mp_id": "mp-1190979", "action_prompt": "Insert a Pu atom in the line between atoms at indices 0 and 19, and the inserted atom must be 0.56 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc16Ir8\n_chemical_formula_sum \"Sc16 Ir8\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc16Ir8Pu\n_chemical_formula_sum \"Sc16 Ir8 Pu1\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n Pu Pu1 1.0 0.1832676666000001 0.5807676665999999 0.5807676666 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e830a116-ca5f-4879-8598-b1e3199e9d7a", "mp_id": "mp-1201588", "action_prompt": "Insert a Ds atom in the line between atoms at indices 4 and 37, and the inserted atom must be 1.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd12Fe26Hg2\n_chemical_formula_sum \"Nd12 Fe26 Hg2\"\n_cell_length_a 8.093624\n_cell_length_b 8.093624\n_cell_length_c 12.82748412\n_cell_angle_alpha 108.38978071999999\n_cell_angle_beta 108.38978071999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.97493 0.47493 0.62543 1.0000\n Nd Nd2 1.0 0.6505 0.15050000000000008 0.62543 1.0000\n Nd Nd3 1.0 0.15050000000000008 0.97493 0.62543 1.0000\n Nd Nd4 1.0 0.47493 0.6505 0.62543 1.0000\n Nd Nd5 1.0 0.025070000000000054 0.5250700000000001 0.3745700000000001 1.0000\n Nd Nd6 1.0 0.34950000000000003 0.8495000000000001 0.3745700000000001 1.0000\n Nd Nd7 1.0 0.8495000000000001 0.025070000000000054 0.3745700000000001 1.0000\n Nd Nd8 1.0 0.5250700000000001 0.34950000000000003 0.3745700000000001 1.0000\n Nd Nd9 1.0 0.605998 0.605998 0.211997 1.0000\n Nd Nd10 1.0 0.105998 0.105998 0.211997 1.0000\n Nd Nd11 1.0 0.394002 0.394002 0.788003 1.0000\n Nd Nd12 1.0 0.894002 0.894002 0.788003 1.0000\n Fe Fe1 1.0 0.11807499999999999 0.618075 0.88018 1.0000\n Fe Fe2 1.0 0.7621050000000004 0.262105 0.88018 1.0000\n Fe Fe3 1.0 0.262105 0.11807499999999999 0.88018 1.0000\n Fe Fe4 1.0 0.618075 0.7621050000000004 0.88018 1.0000\n Fe Fe5 1.0 0.8819250000000003 0.381925 0.11982000000000002 1.0000\n Fe Fe6 1.0 0.23789500000000002 0.737895 0.11982000000000002 1.0000\n Fe Fe7 1.0 0.737895 0.8819250000000003 0.11982000000000002 1.0000\n Fe Fe8 1.0 0.381925 0.23789500000000002 0.11982000000000002 1.0000\n Fe Fe9 1.0 0.710405 0.566724 0.0 1.0000\n Fe Fe10 1.0 0.289595 0.433276 0.0 1.0000\n Fe Fe11 1.0 0.789595 0.066724 0.0 1.0000\n Fe Fe12 1.0 0.210405 0.933276 0.0 1.0000\n Fe Fe13 1.0 0.566724 0.289595 0.0 1.0000\n Fe Fe14 1.0 0.433276 0.710405 0.0 1.0000\n Fe Fe15 1.0 0.066724 0.210405 0.0 1.0000\n Fe Fe16 1.0 0.933276 0.789595 0.0 1.0000\n Fe Fe17 1.0 0.290347 0.790347 0.808372 1.0000\n Fe Fe18 1.0 0.518025 0.018024999999999996 0.808372 1.0000\n Fe Fe19 1.0 0.018024999999999996 0.290347 0.808372 1.0000\n Fe Fe20 1.0 0.790347 0.518025 0.808372 1.0000\n Fe Fe21 1.0 0.709653 0.20965300000000003 0.19162800000000002 1.0000\n Fe Fe22 1.0 0.481975 0.981975 0.19162800000000002 1.0000\n Fe Fe23 1.0 0.981975 0.709653 0.19162800000000002 1.0000\n Fe Fe24 1.0 0.20965300000000003 0.481975 0.19162800000000002 1.0000\n Fe Fe25 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe26 1.0 0.4999999999999999 0.0 0.0 1.0000\n Hg Hg1 1.0 0.25 0.25 0.49999999999999994 1.0000\n Hg Hg2 1.0 0.7500000000000004 0.7500000000000004 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd12Fe26Hg2Ds\n_chemical_formula_sum \"Nd12 Fe26 Hg2 Ds1\"\n_cell_length_a 8.093624\n_cell_length_b 8.093624\n_cell_length_c 12.82748412\n_cell_angle_alpha 108.38978071999999\n_cell_angle_beta 108.38978071999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.97493 0.47493 0.62543 1.0000\n Nd Nd2 1.0 0.6505 0.15050000000000008 0.62543 1.0000\n Nd Nd3 1.0 0.15050000000000008 0.97493 0.62543 1.0000\n Nd Nd4 1.0 0.47493 0.6505 0.62543 1.0000\n Nd Nd5 1.0 0.025070000000000054 0.5250700000000001 0.3745700000000001 1.0000\n Nd Nd6 1.0 0.34950000000000003 0.8495000000000001 0.3745700000000001 1.0000\n Nd Nd7 1.0 0.8495000000000001 0.025070000000000054 0.3745700000000001 1.0000\n Nd Nd8 1.0 0.5250700000000001 0.34950000000000003 0.3745700000000001 1.0000\n Nd Nd9 1.0 0.605998 0.605998 0.211997 1.0000\n Nd Nd10 1.0 0.105998 0.105998 0.211997 1.0000\n Nd Nd11 1.0 0.394002 0.394002 0.788003 1.0000\n Nd Nd12 1.0 0.894002 0.894002 0.788003 1.0000\n Fe Fe1 1.0 0.11807499999999999 0.618075 0.88018 1.0000\n Fe Fe2 1.0 0.7621050000000004 0.262105 0.88018 1.0000\n Fe Fe3 1.0 0.262105 0.11807499999999999 0.88018 1.0000\n Fe Fe4 1.0 0.618075 0.7621050000000004 0.88018 1.0000\n Fe Fe5 1.0 0.8819250000000003 0.381925 0.11982000000000002 1.0000\n Fe Fe6 1.0 0.23789500000000002 0.737895 0.11982000000000002 1.0000\n Fe Fe7 1.0 0.737895 0.8819250000000003 0.11982000000000002 1.0000\n Fe Fe8 1.0 0.381925 0.23789500000000002 0.11982000000000002 1.0000\n Fe Fe9 1.0 0.710405 0.566724 0.0 1.0000\n Fe Fe10 1.0 0.289595 0.433276 0.0 1.0000\n Fe Fe11 1.0 0.789595 0.066724 0.0 1.0000\n Fe Fe12 1.0 0.210405 0.933276 0.0 1.0000\n Fe Fe13 1.0 0.566724 0.289595 0.0 1.0000\n Fe Fe14 1.0 0.433276 0.710405 0.0 1.0000\n Fe Fe15 1.0 0.066724 0.210405 0.0 1.0000\n Fe Fe16 1.0 0.933276 0.789595 0.0 1.0000\n Fe Fe17 1.0 0.290347 0.790347 0.808372 1.0000\n Fe Fe18 1.0 0.518025 0.018024999999999996 0.808372 1.0000\n Fe Fe19 1.0 0.018024999999999996 0.290347 0.808372 1.0000\n Fe Fe20 1.0 0.790347 0.518025 0.808372 1.0000\n Fe Fe21 1.0 0.709653 0.20965300000000003 0.19162800000000002 1.0000\n Fe Fe22 1.0 0.481975 0.981975 0.19162800000000002 1.0000\n Fe Fe23 1.0 0.981975 0.709653 0.19162800000000002 1.0000\n Fe Fe24 1.0 0.20965300000000003 0.481975 0.19162800000000002 1.0000\n Fe Fe25 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe26 1.0 0.4999999999999999 0.0 0.0 1.0000\n Hg Hg1 1.0 0.25 0.25 0.49999999999999994 1.0000\n Hg Hg2 1.0 0.7500000000000004 0.7500000000000004 0.49999999999999994 1.0000\n Ds Ds1 1.0 0.10343345000000004 0.4384334500000001 0.3127659500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "376b6b68-8b3f-4175-a5bb-44e02000c171", "mp_id": "mp-23675", "action_prompt": "Insert a Db atom in the line between atoms at indices 11 and 2, and the inserted atom must be 1.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8Br2N2\n_chemical_formula_sum \"H8 Br2 N2\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8Br2N2Db\n_chemical_formula_sum \"H8 Br2 N2 Db1\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Db Db1 1.0 0.35386549811999995 0.43881171907999994 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be6d2585-8a03-41b0-9238-f720540c2347", "mp_id": "mp-1182382", "action_prompt": "Insert a Mo atom in the line between atoms at indices 6 and 14, and the inserted atom must be 3.76 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2O20\n_chemical_formula_sum \"Ca2 O20\"\n_cell_length_a 5.608848\n_cell_length_b 5.608848\n_cell_length_c 8.40503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.75 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.323102 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.8231020000000003 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.676898 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.176898 1.0000\n O O5 1.0 0.113188 0.3382470000000001 0.42392700000000016 1.0000\n O O6 1.0 0.886812 0.661753 0.42392700000000016 1.0000\n O O7 1.0 0.661753 0.113188 0.42392700000000016 1.0000\n O O8 1.0 0.3382470000000001 0.886812 0.42392700000000016 1.0000\n O O9 1.0 0.886812 0.3382470000000001 0.9239270000000002 1.0000\n O O10 1.0 0.113188 0.661753 0.9239270000000002 1.0000\n O O11 1.0 0.3382470000000001 0.113188 0.9239270000000002 1.0000\n O O12 1.0 0.661753 0.886812 0.9239270000000002 1.0000\n O O13 1.0 0.886812 0.661753 0.576073 1.0000\n O O14 1.0 0.113188 0.3382470000000001 0.576073 1.0000\n O O15 1.0 0.3382470000000001 0.886812 0.576073 1.0000\n O O16 1.0 0.661753 0.113188 0.576073 1.0000\n O O17 1.0 0.113188 0.661753 0.076073 1.0000\n O O18 1.0 0.886812 0.3382470000000001 0.076073 1.0000\n O O19 1.0 0.661753 0.886812 0.076073 1.0000\n O O20 1.0 0.3382470000000001 0.113188 0.076073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2O20Mo\n_chemical_formula_sum \"Ca2 O20 Mo1\"\n_cell_length_a 5.608848\n_cell_length_b 5.608848\n_cell_length_c 8.40503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.75 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.323102 1.0000\n O O2 1.0 0.49999999999999994 0.49999999999999994 0.8231020000000003 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.676898 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.176898 1.0000\n O O5 1.0 0.113188 0.3382470000000001 0.42392700000000016 1.0000\n O O6 1.0 0.886812 0.661753 0.42392700000000016 1.0000\n O O7 1.0 0.661753 0.113188 0.42392700000000016 1.0000\n O O8 1.0 0.3382470000000001 0.886812 0.42392700000000016 1.0000\n O O9 1.0 0.886812 0.3382470000000001 0.9239270000000002 1.0000\n O O10 1.0 0.113188 0.661753 0.9239270000000002 1.0000\n O O11 1.0 0.3382470000000001 0.113188 0.9239270000000002 1.0000\n O O12 1.0 0.661753 0.886812 0.9239270000000002 1.0000\n O O13 1.0 0.886812 0.661753 0.576073 1.0000\n O O14 1.0 0.113188 0.3382470000000001 0.576073 1.0000\n O O15 1.0 0.3382470000000001 0.886812 0.576073 1.0000\n O O16 1.0 0.661753 0.113188 0.576073 1.0000\n O O17 1.0 0.113188 0.661753 0.076073 1.0000\n O O18 1.0 0.886812 0.3382470000000001 0.076073 1.0000\n O O19 1.0 0.661753 0.886812 0.076073 1.0000\n O O20 1.0 0.3382470000000001 0.113188 0.076073 1.0000\n Mo Mo1 1.0 0.7096521040000001 0.587670126 0.5412315660000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae8277e5-35cf-48ca-9943-192dc6bfa478", "mp_id": "mp-1223078", "action_prompt": "Insert a Sb atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.23 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4PtO7\n_chemical_formula_sum \"La4 Pt1 O7\"\n_cell_length_a 4.04811\n_cell_length_b 7.0303997\n_cell_length_c 7.260364889999999\n_cell_angle_alpha 83.63762465\n_cell_angle_beta 73.88793015\n_cell_angle_gamma 73.36609447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4137280000000003 0.7821889999999999 0.3907749999999999 1.0000\n La La2 1.0 0.587407 0.22254199999999993 0.605203 1.0000\n La La3 1.0 0.7447750000000001 0.6590649999999997 0.842166 1.0000\n La La4 1.0 0.24673300000000015 0.3378609999999999 0.1608769999999999 1.0000\n Pt Pt1 1.0 0.98569 0.996097 0.001547 1.0000\n O O1 1.0 0.7913230000000002 0.8535719999999998 0.559968 1.0000\n O O2 1.0 0.1998600000000001 0.150916 0.4454519999999999 1.0000\n O O3 1.0 0.3634270000000001 0.56517 0.6946859999999998 1.0000\n O O4 1.0 0.6257450000000001 0.43110499999999985 0.30766099999999996 1.0000\n O O5 1.0 0.47340700000000024 0.9737559999999996 0.047333 1.0000\n O O6 1.0 0.0752050000000001 0.7063189999999998 0.10958699999999996 1.0000\n O O7 1.0 0.8823990000000002 0.28470800000000007 0.8920459999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4PtO7Sb\n_chemical_formula_sum \"La4 Pt1 O7 Sb1\"\n_cell_length_a 4.04811\n_cell_length_b 7.0303997\n_cell_length_c 7.260364889999999\n_cell_angle_alpha 83.63762465\n_cell_angle_beta 73.88793015\n_cell_angle_gamma 73.36609447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4137280000000003 0.7821889999999999 0.3907749999999999 1.0000\n La La2 1.0 0.587407 0.22254199999999993 0.605203 1.0000\n La La3 1.0 0.7447750000000001 0.6590649999999997 0.842166 1.0000\n La La4 1.0 0.24673300000000015 0.3378609999999999 0.1608769999999999 1.0000\n Pt Pt1 1.0 0.98569 0.996097 0.001547 1.0000\n O O1 1.0 0.7913230000000002 0.8535719999999998 0.559968 1.0000\n O O2 1.0 0.1998600000000001 0.150916 0.4454519999999999 1.0000\n O O3 1.0 0.3634270000000001 0.56517 0.6946859999999998 1.0000\n O O4 1.0 0.6257450000000001 0.43110499999999985 0.30766099999999996 1.0000\n O O5 1.0 0.47340700000000024 0.9737559999999996 0.047333 1.0000\n O O6 1.0 0.0752050000000001 0.7063189999999998 0.10958699999999996 1.0000\n O O7 1.0 0.8823990000000002 0.28470800000000007 0.8920459999999997 1.0000\n Sb Sb1 1.0 0.4460740180000004 0.8860183139999998 0.20462943599999991 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31088c4d-b1d1-4a5d-a4c8-6e79c9ad37c7", "mp_id": "mp-567505", "action_prompt": "Insert a Au atom in the line between atoms at indices 13 and 9, and the inserted atom must be 1.81 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si8C8\n_chemical_formula_sum \"Si8 C8\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si8C8Au\n_chemical_formula_sum \"Si8 C8 Au1\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n Au Au1 1.0 0.392666863 0.196333137 0.16739593582 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a29c6fed-299c-4d9e-9d13-8e1c8c6ee251", "mp_id": "mp-2232136", "action_prompt": "Insert a Ce atom in the line between atoms at indices 11 and 13, and the inserted atom must be 2.07 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2RbTbMgV2O8\n_chemical_formula_sum \"K2 Rb1 Tb1 Mg1 V2 O8\"\n_cell_length_a 6.198612\n_cell_length_b 6.22052788\n_cell_length_c 8.38343734\n_cell_angle_alpha 93.4753762\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.88352324999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.701714 0.40342600000000006 0.74706 1.0000\n K K2 1.0 0.298286 0.596574 0.25294 1.0000\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V1 1.0 0.693629 0.3872570000000001 0.245083 1.0000\n V V2 1.0 0.306371 0.612743 0.754916 1.0000\n O O1 1.0 0.814634 0.191354 0.132824 1.0000\n O O2 1.0 0.85021 0.700421 0.18781 1.0000\n O O3 1.0 0.376719 0.191354 0.132824 1.0000\n O O4 1.0 0.623281 0.808646 0.867176 1.0000\n O O5 1.0 0.14979 0.299579 0.81219 1.0000\n O O6 1.0 0.185366 0.808646 0.867176 1.0000\n O O7 1.0 0.32616900000000004 0.65234 0.553741 1.0000\n O O8 1.0 0.673831 0.34766 0.446259 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2RbTbMgV2O8Ce\n_chemical_formula_sum \"K2 Rb1 Tb1 Mg1 V2 O8 Ce1\"\n_cell_length_a 6.198612\n_cell_length_b 6.22052788\n_cell_length_c 8.38343734\n_cell_angle_alpha 93.4753762\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.88352324999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.701714 0.40342600000000006 0.74706 1.0000\n K K2 1.0 0.298286 0.596574 0.25294 1.0000\n Rb Rb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n V V1 1.0 0.693629 0.3872570000000001 0.245083 1.0000\n V V2 1.0 0.306371 0.612743 0.754916 1.0000\n O O1 1.0 0.814634 0.191354 0.132824 1.0000\n O O2 1.0 0.85021 0.700421 0.18781 1.0000\n O O3 1.0 0.376719 0.191354 0.132824 1.0000\n O O4 1.0 0.623281 0.808646 0.867176 1.0000\n O O5 1.0 0.14979 0.299579 0.81219 1.0000\n O O6 1.0 0.185366 0.808646 0.867176 1.0000\n O O7 1.0 0.32616900000000004 0.65234 0.553741 1.0000\n O O8 1.0 0.673831 0.34766 0.446259 1.0000\n Ce Ce1 1.0 0.27202064699999995 0.5440423729999999 0.633084843 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04a30f36-8012-48a4-9818-5e59fabb060f", "mp_id": "mp-768242", "action_prompt": "Insert a La atom in the line between atoms at indices 14 and 13, and the inserted atom must be 1.11 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pt4O12\n_chemical_formula_sum \"Pt4 O12\"\n_cell_length_a 4.92863\n_cell_length_b 5.027478\n_cell_length_c 7.210065\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Pt Pt4 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.850805 0.652285 0.078586 1.0000\n O O2 1.0 0.14919499999999997 0.347715 0.578586 1.0000\n O O3 1.0 0.8408879999999999 0.9553140000000001 0.75 1.0000\n O O4 1.0 0.649195 0.15228500000000003 0.078586 1.0000\n O O5 1.0 0.340888 0.544686 0.25 1.0000\n O O6 1.0 0.649195 0.15228500000000003 0.421414 1.0000\n O O7 1.0 0.3508049999999999 0.8477150000000001 0.921414 1.0000\n O O8 1.0 0.159112 0.044686 0.25 1.0000\n O O9 1.0 0.659112 0.455314 0.75 1.0000\n O O10 1.0 0.3508049999999999 0.8477150000000001 0.578586 1.0000\n O O11 1.0 0.14919499999999997 0.347715 0.921414 1.0000\n O O12 1.0 0.850805 0.652285 0.421414 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pt4O12La\n_chemical_formula_sum \"Pt4 O12 La1\"\n_cell_length_a 4.92863\n_cell_length_b 5.027478\n_cell_length_c 7.210065\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Pt Pt2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pt Pt3 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Pt Pt4 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.850805 0.652285 0.078586 1.0000\n O O2 1.0 0.14919499999999997 0.347715 0.578586 1.0000\n O O3 1.0 0.8408879999999999 0.9553140000000001 0.75 1.0000\n O O4 1.0 0.649195 0.15228500000000003 0.078586 1.0000\n O O5 1.0 0.340888 0.544686 0.25 1.0000\n O O6 1.0 0.649195 0.15228500000000003 0.421414 1.0000\n O O7 1.0 0.3508049999999999 0.8477150000000001 0.921414 1.0000\n O O8 1.0 0.159112 0.044686 0.25 1.0000\n O O9 1.0 0.659112 0.455314 0.75 1.0000\n O O10 1.0 0.3508049999999999 0.8477150000000001 0.578586 1.0000\n O O11 1.0 0.14919499999999997 0.347715 0.921414 1.0000\n O O12 1.0 0.850805 0.652285 0.421414 1.0000\n La La1 1.0 0.21028282999999992 0.499215 0.8175371159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e09c383d-d4df-4eee-b40b-47285cfbf3a9", "mp_id": "mp-540477", "action_prompt": "Insert a Nd atom in the line between atoms at indices 1 and 18, and the inserted atom must be 2.51 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2MnP4O12\n_chemical_formula_sum \"Li2 Mn1 P4 O12\"\n_cell_length_a 5.000676\n_cell_length_b 7.1133524\n_cell_length_c 7.53390146\n_cell_angle_alpha 113.78511957\n_cell_angle_beta 83.76622122999999\n_cell_angle_gamma 107.98866200000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.965 0.25969 0.449903 1.0000\n Li Li2 1.0 0.034999999999999976 0.74031 0.550097 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.563227 0.19436700000000004 0.788577 1.0000\n P P2 1.0 0.43458300000000005 0.6006080000000001 0.782191 1.0000\n P P3 1.0 0.4367730000000002 0.8056330000000004 0.21142300000000006 1.0000\n P P4 1.0 0.565417 0.39939200000000014 0.21780900000000006 1.0000\n O O1 1.0 0.7245390000000002 0.7515910000000002 0.7826230000000002 1.0000\n O O2 1.0 0.7856990000000001 0.14362 0.646905 1.0000\n O O3 1.0 0.706292 0.298706 0.006759 1.0000\n O O4 1.0 0.293708 0.701294 0.993241 1.0000\n O O5 1.0 0.7037419999999999 0.981407 0.21399600000000002 1.0000\n O O6 1.0 0.21430099999999994 0.8563799999999999 0.353095 1.0000\n O O7 1.0 0.22322799999999998 0.5442310000000001 0.630019 1.0000\n O O8 1.0 0.275461 0.24840900000000002 0.21737700000000004 1.0000\n O O9 1.0 0.4652249999999996 0.38609 0.785067 1.0000\n O O10 1.0 0.534775 0.61391 0.21493300000000004 1.0000\n O O11 1.0 0.776772 0.45576900000000004 0.3699810000000001 1.0000\n O O12 1.0 0.29625799999999997 0.018593000000000037 0.786004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2MnP4O12Nd\n_chemical_formula_sum \"Li2 Mn1 P4 O12 Nd1\"\n_cell_length_a 5.000676\n_cell_length_b 7.1133524\n_cell_length_c 7.53390146\n_cell_angle_alpha 113.78511957\n_cell_angle_beta 83.76622122999999\n_cell_angle_gamma 107.98866200000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.965 0.25969 0.449903 1.0000\n Li Li2 1.0 0.034999999999999976 0.74031 0.550097 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.563227 0.19436700000000004 0.788577 1.0000\n P P2 1.0 0.43458300000000005 0.6006080000000001 0.782191 1.0000\n P P3 1.0 0.4367730000000002 0.8056330000000004 0.21142300000000006 1.0000\n P P4 1.0 0.565417 0.39939200000000014 0.21780900000000006 1.0000\n O O1 1.0 0.7245390000000002 0.7515910000000002 0.7826230000000002 1.0000\n O O2 1.0 0.7856990000000001 0.14362 0.646905 1.0000\n O O3 1.0 0.706292 0.298706 0.006759 1.0000\n O O4 1.0 0.293708 0.701294 0.993241 1.0000\n O O5 1.0 0.7037419999999999 0.981407 0.21399600000000002 1.0000\n O O6 1.0 0.21430099999999994 0.8563799999999999 0.353095 1.0000\n O O7 1.0 0.22322799999999998 0.5442310000000001 0.630019 1.0000\n O O8 1.0 0.275461 0.24840900000000002 0.21737700000000004 1.0000\n O O9 1.0 0.4652249999999996 0.38609 0.785067 1.0000\n O O10 1.0 0.534775 0.61391 0.21493300000000004 1.0000\n O O11 1.0 0.776772 0.45576900000000004 0.3699810000000001 1.0000\n O O12 1.0 0.29625799999999997 0.018593000000000037 0.786004 1.0000\n Nd Nd1 1.0 0.13480055599999996 0.4646141059999999 0.640213474 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d5a0bc4-f855-424a-b83e-a80bffe72f9a", "mp_id": "mp-1219571", "action_prompt": "Insert a Lr atom in the line between atoms at indices 16 and 6, and the inserted atom must be 5.31 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Mg2Cr2F12\n_chemical_formula_sum \"Rb2 Mg2 Cr2 F12\"\n_cell_length_a 7.34984894\n_cell_length_b 7.34984894\n_cell_length_c 7.34984894\n_cell_angle_alpha 120.32613441\n_cell_angle_beta 120.01187209\n_cell_angle_gamma 89.70774276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.37120699999999973 0.6212070000000002 0.7499999999999998 1.0000\n Rb Rb2 1.0 0.628793 0.37879300000000005 0.24999999999999994 1.0000\n Mg Mg1 1.0 0.9999999999999998 0.9999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n F F1 1.0 0.3177639999999999 0.06776399999999998 0.24999999999999994 1.0000\n F F2 1.0 0.930047 0.6800470000000003 0.24999999999999994 1.0000\n F F3 1.0 0.32600099999999993 0.686308 0.2578639999999999 1.0000\n F F4 1.0 0.9284429999999998 0.06813600000000003 0.242136 1.0000\n F F5 1.0 0.326001 0.06813599999999992 0.639693 1.0000\n F F6 1.0 0.9284429999999998 0.686308 0.860307 1.0000\n F F7 1.0 0.682236 0.9322360000000001 0.7499999999999998 1.0000\n F F8 1.0 0.06995299999999978 0.31995300000000004 0.7499999999999998 1.0000\n F F9 1.0 0.6739989999999996 0.31369199999999997 0.7421359999999999 1.0000\n F F10 1.0 0.07155699999999991 0.9318640000000001 0.757864 1.0000\n F F11 1.0 0.6739989999999997 0.9318640000000001 0.360307 1.0000\n F F12 1.0 0.07155699999999995 0.313692 0.139693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Mg2Cr2F12Lr\n_chemical_formula_sum \"Rb2 Mg2 Cr2 F12 Lr1\"\n_cell_length_a 7.34984894\n_cell_length_b 7.34984894\n_cell_length_c 7.34984894\n_cell_angle_alpha 120.32613441\n_cell_angle_beta 120.01187209\n_cell_angle_gamma 89.70774276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.37120699999999973 0.6212070000000002 0.7499999999999998 1.0000\n Rb Rb2 1.0 0.628793 0.37879300000000005 0.24999999999999994 1.0000\n Mg Mg1 1.0 0.9999999999999998 0.9999999999999998 0.4999999999999998 1.0000\n Mg Mg2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.49999999999999967 0.9999999999999998 0.4999999999999998 1.0000\n F F1 1.0 0.3177639999999999 0.06776399999999998 0.24999999999999994 1.0000\n F F2 1.0 0.930047 0.6800470000000003 0.24999999999999994 1.0000\n F F3 1.0 0.32600099999999993 0.686308 0.2578639999999999 1.0000\n F F4 1.0 0.9284429999999998 0.06813600000000003 0.242136 1.0000\n F F5 1.0 0.326001 0.06813599999999992 0.639693 1.0000\n F F6 1.0 0.9284429999999998 0.686308 0.860307 1.0000\n F F7 1.0 0.682236 0.9322360000000001 0.7499999999999998 1.0000\n F F8 1.0 0.06995299999999978 0.31995300000000004 0.7499999999999998 1.0000\n F F9 1.0 0.6739989999999996 0.31369199999999997 0.7421359999999999 1.0000\n F F10 1.0 0.07155699999999991 0.9318640000000001 0.757864 1.0000\n F F11 1.0 0.6739989999999997 0.9318640000000001 0.360307 1.0000\n F F12 1.0 0.07155699999999995 0.313692 0.139693 1.0000\n Lr Lr1 1.0 0.3772552449999999 0.21206870000000005 0.26842126899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e61e78be-c68e-4c7a-9355-e5b4d3875fba", "mp_id": "mp-1200661", "action_prompt": "Insert a Th atom in the line between atoms at indices 44 and 12, and the inserted atom must be 3.97 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Na12In36\n_chemical_formula_sum \"K4 Na12 In36\"\n_cell_length_a 9.90093006\n_cell_length_b 9.90093006\n_cell_length_c 17.79098968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.70560703999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.46605659 0.53394341 0.34148318 1.0000\n K K2 1.0 0.53394341 0.46605659 0.65851682 1.0000\n K K3 1.0 0.03394341000000003 0.96605659 0.84148318 1.0000\n K K4 1.0 0.9660565900000001 0.03394340999999999 0.15851682 1.0000\n Na Na1 1.0 0.95991656 0.4240333 0.08947029 1.0000\n Na Na2 1.0 0.4240333 0.95991656 0.9105297100000002 1.0000\n Na Na3 1.0 0.9240333 0.4599165599999999 0.58947029 1.0000\n Na Na4 1.0 0.45991656 0.9240333 0.41052971 1.0000\n Na Na5 1.0 0.04008344 0.5759667 0.9105297100000002 1.0000\n Na Na6 1.0 0.5759667 0.04008343999999999 0.08947029 1.0000\n Na Na7 1.0 0.07596670000000007 0.54008344 0.41052971 1.0000\n Na Na8 1.0 0.54008344 0.0759667 0.58947029 1.0000\n Na Na9 1.0 0.86470408 0.63529592 0.25 1.0000\n Na Na10 1.0 0.63529592 0.8647040799999999 0.75 1.0000\n Na Na11 1.0 0.13529591999999993 0.3647040799999999 0.75 1.0000\n Na Na12 1.0 0.36470408 0.13529592 0.25 1.0000\n In In1 1.0 0.6039998700000001 0.39600013 0.13934259 1.0000\n In In2 1.0 0.39600013 0.60399987 0.86065741 1.0000\n In In3 1.0 0.8960001300000001 0.10399986999999998 0.63934259 1.0000\n In In4 1.0 0.10399986999999988 0.89600013 0.36065741 1.0000\n In In5 1.0 0.66266354 0.33733646 0.9770921899999999 1.0000\n In In6 1.0 0.33733646 0.66266354 0.02290781 1.0000\n In In7 1.0 0.8373364599999998 0.16266354 0.4770921900000001 1.0000\n In In8 1.0 0.1626635399999999 0.8373364599999996 0.52290781 1.0000\n In In9 1.0 0.8395535900000001 0.67681241 0.03801413 1.0000\n In In10 1.0 0.67681241 0.83955359 0.96198587 1.0000\n In In11 1.0 0.17681241 0.33955359 0.53801413 1.0000\n In In12 1.0 0.33955359 0.17681240999999998 0.4619858700000001 1.0000\n In In13 1.0 0.16044640999999993 0.32318758999999986 0.96198587 1.0000\n In In14 1.0 0.32318759 0.16044641 0.03801413 1.0000\n In In15 1.0 0.82318759 0.66044641 0.4619858700000001 1.0000\n In In16 1.0 0.6604464099999999 0.8231875899999999 0.53801413 1.0000\n In In17 1.0 0.29276676 0.40667736 0.13021636 1.0000\n In In18 1.0 0.40667736000000004 0.29276676 0.86978364 1.0000\n In In19 1.0 0.90667736 0.7927667599999997 0.63021636 1.0000\n In In20 1.0 0.7927667599999998 0.9066773599999997 0.36978364 1.0000\n In In21 1.0 0.70723324 0.59332264 0.86978364 1.0000\n In In22 1.0 0.59332264 0.70723324 0.13021636 1.0000\n In In23 1.0 0.09332264 0.20723324 0.36978364 1.0000\n In In24 1.0 0.20723323999999999 0.09332263999999997 0.63021636 1.0000\n In In25 1.0 0.82643615 0.17356384999999994 0.91363905 1.0000\n In In26 1.0 0.17356385000000002 0.82643615 0.08636095 1.0000\n In In27 1.0 0.67356385 0.3264361499999999 0.41363905 1.0000\n In In28 1.0 0.32643614999999987 0.6735638499999997 0.58636095 1.0000\n In In29 1.0 0.5870492299999999 0.9129507699999999 0.25 1.0000\n In In30 1.0 0.91295077 0.5870492299999999 0.75 1.0000\n In In31 1.0 0.41295076999999997 0.08704923 0.75 1.0000\n In In32 1.0 0.08704922999999992 0.41295076999999986 0.25 1.0000\n In In33 1.0 0.74238321 0.25761679 0.25543796 1.0000\n In In34 1.0 0.25761679 0.74238321 0.74456204 1.0000\n In In35 1.0 0.75761679 0.24238321 0.75543796 1.0000\n In In36 1.0 0.2423832099999998 0.7576167899999997 0.24456203999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Na12In36Th\n_chemical_formula_sum \"K4 Na12 In36 Th1\"\n_cell_length_a 9.90093006\n_cell_length_b 9.90093006\n_cell_length_c 17.79098968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.70560703999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.46605659 0.53394341 0.34148318 1.0000\n K K2 1.0 0.53394341 0.46605659 0.65851682 1.0000\n K K3 1.0 0.03394341000000003 0.96605659 0.84148318 1.0000\n K K4 1.0 0.9660565900000001 0.03394340999999999 0.15851682 1.0000\n Na Na1 1.0 0.95991656 0.4240333 0.08947029 1.0000\n Na Na2 1.0 0.4240333 0.95991656 0.9105297100000002 1.0000\n Na Na3 1.0 0.9240333 0.4599165599999999 0.58947029 1.0000\n Na Na4 1.0 0.45991656 0.9240333 0.41052971 1.0000\n Na Na5 1.0 0.04008344 0.5759667 0.9105297100000002 1.0000\n Na Na6 1.0 0.5759667 0.04008343999999999 0.08947029 1.0000\n Na Na7 1.0 0.07596670000000007 0.54008344 0.41052971 1.0000\n Na Na8 1.0 0.54008344 0.0759667 0.58947029 1.0000\n Na Na9 1.0 0.86470408 0.63529592 0.25 1.0000\n Na Na10 1.0 0.63529592 0.8647040799999999 0.75 1.0000\n Na Na11 1.0 0.13529591999999993 0.3647040799999999 0.75 1.0000\n Na Na12 1.0 0.36470408 0.13529592 0.25 1.0000\n In In1 1.0 0.6039998700000001 0.39600013 0.13934259 1.0000\n In In2 1.0 0.39600013 0.60399987 0.86065741 1.0000\n In In3 1.0 0.8960001300000001 0.10399986999999998 0.63934259 1.0000\n In In4 1.0 0.10399986999999988 0.89600013 0.36065741 1.0000\n In In5 1.0 0.66266354 0.33733646 0.9770921899999999 1.0000\n In In6 1.0 0.33733646 0.66266354 0.02290781 1.0000\n In In7 1.0 0.8373364599999998 0.16266354 0.4770921900000001 1.0000\n In In8 1.0 0.1626635399999999 0.8373364599999996 0.52290781 1.0000\n In In9 1.0 0.8395535900000001 0.67681241 0.03801413 1.0000\n In In10 1.0 0.67681241 0.83955359 0.96198587 1.0000\n In In11 1.0 0.17681241 0.33955359 0.53801413 1.0000\n In In12 1.0 0.33955359 0.17681240999999998 0.4619858700000001 1.0000\n In In13 1.0 0.16044640999999993 0.32318758999999986 0.96198587 1.0000\n In In14 1.0 0.32318759 0.16044641 0.03801413 1.0000\n In In15 1.0 0.82318759 0.66044641 0.4619858700000001 1.0000\n In In16 1.0 0.6604464099999999 0.8231875899999999 0.53801413 1.0000\n In In17 1.0 0.29276676 0.40667736 0.13021636 1.0000\n In In18 1.0 0.40667736000000004 0.29276676 0.86978364 1.0000\n In In19 1.0 0.90667736 0.7927667599999997 0.63021636 1.0000\n In In20 1.0 0.7927667599999998 0.9066773599999997 0.36978364 1.0000\n In In21 1.0 0.70723324 0.59332264 0.86978364 1.0000\n In In22 1.0 0.59332264 0.70723324 0.13021636 1.0000\n In In23 1.0 0.09332264 0.20723324 0.36978364 1.0000\n In In24 1.0 0.20723323999999999 0.09332263999999997 0.63021636 1.0000\n In In25 1.0 0.82643615 0.17356384999999994 0.91363905 1.0000\n In In26 1.0 0.17356385000000002 0.82643615 0.08636095 1.0000\n In In27 1.0 0.67356385 0.3264361499999999 0.41363905 1.0000\n In In28 1.0 0.32643614999999987 0.6735638499999997 0.58636095 1.0000\n In In29 1.0 0.5870492299999999 0.9129507699999999 0.25 1.0000\n In In30 1.0 0.91295077 0.5870492299999999 0.75 1.0000\n In In31 1.0 0.41295076999999997 0.08704923 0.75 1.0000\n In In32 1.0 0.08704922999999992 0.41295076999999986 0.25 1.0000\n In In33 1.0 0.74238321 0.25761679 0.25543796 1.0000\n In In34 1.0 0.25761679 0.74238321 0.74456204 1.0000\n In In35 1.0 0.75761679 0.24238321 0.75543796 1.0000\n In In36 1.0 0.2423832099999998 0.7576167899999997 0.24456203999999998 1.0000\n Th Th1 1.0 0.8211122685500001 0.6788877314499999 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fac69ca-6a27-4c41-8a98-cf62fd9740c7", "mp_id": "mp-1198231", "action_prompt": "Insert a Zr atom in the line between atoms at indices 48 and 43, and the inserted atom must be 7.93 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl8V8P8O48\n_chemical_formula_sum \"Tl8 V8 P8 O48\"\n_cell_length_a 6.827148\n_cell_length_b 9.69264\n_cell_length_c 18.06332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.7720539999999997 0.302988 0.099005 1.0000\n Tl Tl2 1.0 0.22794599999999993 0.802988 0.400995 1.0000\n Tl Tl3 1.0 0.727946 0.697012 0.599005 1.0000\n Tl Tl4 1.0 0.272054 0.197012 0.9009950000000001 1.0000\n Tl Tl5 1.0 0.22794599999999993 0.697012 0.9009950000000001 1.0000\n Tl Tl6 1.0 0.7720539999999997 0.197012 0.599005 1.0000\n Tl Tl7 1.0 0.272054 0.302988 0.400995 1.0000\n Tl Tl8 1.0 0.727946 0.802988 0.099005 1.0000\n V V1 1.0 0.4760439999999999 0.546083 0.241978 1.0000\n V V2 1.0 0.523956 0.046083 0.258022 1.0000\n V V3 1.0 0.023955999999999998 0.453917 0.741978 1.0000\n V V4 1.0 0.976044 0.953917 0.758022 1.0000\n V V5 1.0 0.523956 0.453917 0.758022 1.0000\n V V6 1.0 0.4760439999999999 0.953917 0.741978 1.0000\n V V7 1.0 0.976044 0.546083 0.258022 1.0000\n V V8 1.0 0.023955999999999998 0.046083 0.241978 1.0000\n P P1 1.0 0.200612 0.602094 0.100118 1.0000\n P P2 1.0 0.799388 0.102094 0.399882 1.0000\n P P3 1.0 0.2993879999999999 0.397906 0.600118 1.0000\n P P4 1.0 0.700612 0.8979059999999999 0.8998820000000001 1.0000\n P P5 1.0 0.799388 0.397906 0.8998820000000001 1.0000\n P P6 1.0 0.200612 0.8979059999999999 0.600118 1.0000\n P P7 1.0 0.700612 0.602094 0.399882 1.0000\n P P8 1.0 0.2993879999999999 0.102094 0.100118 1.0000\n O O1 1.0 0.14055199999999998 0.73442 0.058719 1.0000\n O O2 1.0 0.8594479999999997 0.23441999999999996 0.441281 1.0000\n O O3 1.0 0.3594479999999998 0.26558 0.558719 1.0000\n O O4 1.0 0.6405519999999999 0.76558 0.9412810000000001 1.0000\n O O5 1.0 0.8594479999999997 0.26558 0.9412810000000001 1.0000\n O O6 1.0 0.14055199999999998 0.76558 0.558719 1.0000\n O O7 1.0 0.6405519999999999 0.73442 0.441281 1.0000\n O O8 1.0 0.3594479999999998 0.23441999999999996 0.058719 1.0000\n O O9 1.0 0.23089799999999996 0.504358 0.033841 1.0000\n O O10 1.0 0.769102 0.004358 0.466159 1.0000\n O O11 1.0 0.269102 0.495642 0.533841 1.0000\n O O12 1.0 0.730898 0.9956419999999999 0.966159 1.0000\n O O13 1.0 0.769102 0.495642 0.966159 1.0000\n O O14 1.0 0.23089799999999996 0.9956419999999999 0.533841 1.0000\n O O15 1.0 0.730898 0.504358 0.466159 1.0000\n O O16 1.0 0.269102 0.004358 0.033841 1.0000\n O O17 1.0 0.39173 0.621214 0.14645300000000003 1.0000\n O O18 1.0 0.60827 0.121214 0.353547 1.0000\n O O19 1.0 0.10826999999999998 0.378786 0.646453 1.0000\n O O20 1.0 0.89173 0.8787859999999998 0.853547 1.0000\n O O21 1.0 0.60827 0.378786 0.853547 1.0000\n O O22 1.0 0.39173 0.8787859999999998 0.646453 1.0000\n O O23 1.0 0.89173 0.621214 0.353547 1.0000\n O O24 1.0 0.10826999999999998 0.121214 0.14645300000000003 1.0000\n O O25 1.0 0.4703749999999998 0.380692 0.227327 1.0000\n O O26 1.0 0.529625 0.880692 0.272673 1.0000\n O O27 1.0 0.029625 0.619308 0.7273270000000002 1.0000\n O O28 1.0 0.9703749999999997 0.11930799999999998 0.772673 1.0000\n O O29 1.0 0.529625 0.619308 0.772673 1.0000\n O O30 1.0 0.4703749999999998 0.11930799999999998 0.7273270000000002 1.0000\n O O31 1.0 0.9703749999999997 0.380692 0.272673 1.0000\n O O32 1.0 0.029625 0.880692 0.227327 1.0000\n O O33 1.0 0.721192 0.601243 0.224588 1.0000\n O O34 1.0 0.27880799999999994 0.101243 0.275412 1.0000\n O O35 1.0 0.778808 0.398757 0.724588 1.0000\n O O36 1.0 0.221192 0.8987569999999999 0.775412 1.0000\n O O37 1.0 0.27880799999999994 0.398757 0.775412 1.0000\n O O38 1.0 0.721192 0.8987569999999999 0.724588 1.0000\n O O39 1.0 0.221192 0.601243 0.275412 1.0000\n O O40 1.0 0.778808 0.101243 0.224588 1.0000\n O O41 1.0 0.533846 0.54951 0.348464 1.0000\n O O42 1.0 0.46615399999999985 0.04951 0.151536 1.0000\n O O43 1.0 0.9661539999999996 0.45048999999999995 0.8484640000000001 1.0000\n O O44 1.0 0.033846 0.95049 0.651536 1.0000\n O O45 1.0 0.46615399999999985 0.45048999999999995 0.651536 1.0000\n O O46 1.0 0.533846 0.95049 0.8484640000000001 1.0000\n O O47 1.0 0.033846 0.54951 0.151536 1.0000\n O O48 1.0 0.9661539999999996 0.04951 0.348464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl8V8P8O48Zr\n_chemical_formula_sum \"Tl8 V8 P8 O48 Zr1\"\n_cell_length_a 6.827148\n_cell_length_b 9.69264\n_cell_length_c 18.06332\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.7720539999999997 0.302988 0.099005 1.0000\n Tl Tl2 1.0 0.22794599999999993 0.802988 0.400995 1.0000\n Tl Tl3 1.0 0.727946 0.697012 0.599005 1.0000\n Tl Tl4 1.0 0.272054 0.197012 0.9009950000000001 1.0000\n Tl Tl5 1.0 0.22794599999999993 0.697012 0.9009950000000001 1.0000\n Tl Tl6 1.0 0.7720539999999997 0.197012 0.599005 1.0000\n Tl Tl7 1.0 0.272054 0.302988 0.400995 1.0000\n Tl Tl8 1.0 0.727946 0.802988 0.099005 1.0000\n V V1 1.0 0.4760439999999999 0.546083 0.241978 1.0000\n V V2 1.0 0.523956 0.046083 0.258022 1.0000\n V V3 1.0 0.023955999999999998 0.453917 0.741978 1.0000\n V V4 1.0 0.976044 0.953917 0.758022 1.0000\n V V5 1.0 0.523956 0.453917 0.758022 1.0000\n V V6 1.0 0.4760439999999999 0.953917 0.741978 1.0000\n V V7 1.0 0.976044 0.546083 0.258022 1.0000\n V V8 1.0 0.023955999999999998 0.046083 0.241978 1.0000\n P P1 1.0 0.200612 0.602094 0.100118 1.0000\n P P2 1.0 0.799388 0.102094 0.399882 1.0000\n P P3 1.0 0.2993879999999999 0.397906 0.600118 1.0000\n P P4 1.0 0.700612 0.8979059999999999 0.8998820000000001 1.0000\n P P5 1.0 0.799388 0.397906 0.8998820000000001 1.0000\n P P6 1.0 0.200612 0.8979059999999999 0.600118 1.0000\n P P7 1.0 0.700612 0.602094 0.399882 1.0000\n P P8 1.0 0.2993879999999999 0.102094 0.100118 1.0000\n O O1 1.0 0.14055199999999998 0.73442 0.058719 1.0000\n O O2 1.0 0.8594479999999997 0.23441999999999996 0.441281 1.0000\n O O3 1.0 0.3594479999999998 0.26558 0.558719 1.0000\n O O4 1.0 0.6405519999999999 0.76558 0.9412810000000001 1.0000\n O O5 1.0 0.8594479999999997 0.26558 0.9412810000000001 1.0000\n O O6 1.0 0.14055199999999998 0.76558 0.558719 1.0000\n O O7 1.0 0.6405519999999999 0.73442 0.441281 1.0000\n O O8 1.0 0.3594479999999998 0.23441999999999996 0.058719 1.0000\n O O9 1.0 0.23089799999999996 0.504358 0.033841 1.0000\n O O10 1.0 0.769102 0.004358 0.466159 1.0000\n O O11 1.0 0.269102 0.495642 0.533841 1.0000\n O O12 1.0 0.730898 0.9956419999999999 0.966159 1.0000\n O O13 1.0 0.769102 0.495642 0.966159 1.0000\n O O14 1.0 0.23089799999999996 0.9956419999999999 0.533841 1.0000\n O O15 1.0 0.730898 0.504358 0.466159 1.0000\n O O16 1.0 0.269102 0.004358 0.033841 1.0000\n O O17 1.0 0.39173 0.621214 0.14645300000000003 1.0000\n O O18 1.0 0.60827 0.121214 0.353547 1.0000\n O O19 1.0 0.10826999999999998 0.378786 0.646453 1.0000\n O O20 1.0 0.89173 0.8787859999999998 0.853547 1.0000\n O O21 1.0 0.60827 0.378786 0.853547 1.0000\n O O22 1.0 0.39173 0.8787859999999998 0.646453 1.0000\n O O23 1.0 0.89173 0.621214 0.353547 1.0000\n O O24 1.0 0.10826999999999998 0.121214 0.14645300000000003 1.0000\n O O25 1.0 0.4703749999999998 0.380692 0.227327 1.0000\n O O26 1.0 0.529625 0.880692 0.272673 1.0000\n O O27 1.0 0.029625 0.619308 0.7273270000000002 1.0000\n O O28 1.0 0.9703749999999997 0.11930799999999998 0.772673 1.0000\n O O29 1.0 0.529625 0.619308 0.772673 1.0000\n O O30 1.0 0.4703749999999998 0.11930799999999998 0.7273270000000002 1.0000\n O O31 1.0 0.9703749999999997 0.380692 0.272673 1.0000\n O O32 1.0 0.029625 0.880692 0.227327 1.0000\n O O33 1.0 0.721192 0.601243 0.224588 1.0000\n O O34 1.0 0.27880799999999994 0.101243 0.275412 1.0000\n O O35 1.0 0.778808 0.398757 0.724588 1.0000\n O O36 1.0 0.221192 0.8987569999999999 0.775412 1.0000\n O O37 1.0 0.27880799999999994 0.398757 0.775412 1.0000\n O O38 1.0 0.721192 0.8987569999999999 0.724588 1.0000\n O O39 1.0 0.221192 0.601243 0.275412 1.0000\n O O40 1.0 0.778808 0.101243 0.224588 1.0000\n O O41 1.0 0.533846 0.54951 0.348464 1.0000\n O O42 1.0 0.46615399999999985 0.04951 0.151536 1.0000\n O O43 1.0 0.9661539999999996 0.45048999999999995 0.8484640000000001 1.0000\n O O44 1.0 0.033846 0.95049 0.651536 1.0000\n O O45 1.0 0.46615399999999985 0.45048999999999995 0.651536 1.0000\n O O46 1.0 0.533846 0.95049 0.8484640000000001 1.0000\n O O47 1.0 0.033846 0.54951 0.151536 1.0000\n O O48 1.0 0.9661539999999996 0.04951 0.348464 1.0000\n Zr Zr1 1.0 0.7349859399999998 0.6934950319999998 0.62059316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b57a9d7d-e0ac-4239-92ec-74eb9087c736", "mp_id": "mp-752818", "action_prompt": "Insert a Sr atom in the line between atoms at indices 26 and 4, and the inserted atom must be 8.94 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co7O3F13\n_chemical_formula_sum \"Li4 Co7 O3 F13\"\n_cell_length_a 6.17185525\n_cell_length_b 6.09317751\n_cell_length_c 10.53983558\n_cell_angle_alpha 105.48486365\n_cell_angle_beta 73.19645649\n_cell_angle_gamma 120.72935656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8403329999999999 0.718098 0.061168 1.0000\n Li Li2 1.0 0.689462 0.779671 0.44100000000000006 1.0000\n Li Li3 1.0 0.313765 0.20811999999999997 0.559496 1.0000\n Li Li4 1.0 0.173844 0.29515 0.942417 1.0000\n Co Co1 1.0 0.22824600000000003 0.737223 0.249844 1.0000\n Co Co2 1.0 0.234427 0.235379 0.228846 1.0000\n Co Co3 1.0 0.981111 0.488292 0.499566 1.0000\n Co Co4 1.0 0.497852 0.008782999999999963 0.998706 1.0000\n Co Co5 1.0 0.7703989999999995 0.273088 0.252988 1.0000\n Co Co6 1.0 0.246435 0.753154 0.748518 1.0000\n Co Co7 1.0 0.74157 0.744661 0.75086 1.0000\n O O1 1.0 0.17272799999999977 0.9091689999999998 0.132972 1.0000\n O O2 1.0 0.13226300000000007 0.378259 0.141657 1.0000\n O O3 1.0 0.894817 0.603031 0.373783 1.0000\n F F1 1.0 0.6220069999999998 0.9026889999999999 0.135696 1.0000\n F F2 1.0 0.622279 0.373182 0.126922 1.0000\n F F3 1.0 0.11344700000000006 0.8696890000000002 0.629029 1.0000\n F F4 1.0 0.36014899999999994 0.589103 0.366063 1.0000\n F F5 1.0 0.6039649999999999 0.8487469999999999 0.636476 1.0000\n F F6 1.0 0.138178 0.417636 0.616013 1.0000\n F F7 1.0 0.38569500000000023 0.133326 0.360059 1.0000\n F F8 1.0 0.634685 0.403149 0.624633 1.0000\n F F9 1.0 0.893241 0.11944299999999998 0.372314 1.0000\n F F10 1.0 0.370363 0.632721 0.872796 1.0000\n F F11 1.0 0.3572989999999999 0.09248200000000002 0.877429 1.0000\n F F12 1.0 0.889594 0.652088 0.866267 1.0000\n F F13 1.0 0.8418429999999998 0.08366500000000006 0.88448 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co7O3F13Sr\n_chemical_formula_sum \"Li4 Co7 O3 F13 Sr1\"\n_cell_length_a 6.17185525\n_cell_length_b 6.09317751\n_cell_length_c 10.53983558\n_cell_angle_alpha 105.48486365\n_cell_angle_beta 73.19645649\n_cell_angle_gamma 120.72935656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8403329999999999 0.718098 0.061168 1.0000\n Li Li2 1.0 0.689462 0.779671 0.44100000000000006 1.0000\n Li Li3 1.0 0.313765 0.20811999999999997 0.559496 1.0000\n Li Li4 1.0 0.173844 0.29515 0.942417 1.0000\n Co Co1 1.0 0.22824600000000003 0.737223 0.249844 1.0000\n Co Co2 1.0 0.234427 0.235379 0.228846 1.0000\n Co Co3 1.0 0.981111 0.488292 0.499566 1.0000\n Co Co4 1.0 0.497852 0.008782999999999963 0.998706 1.0000\n Co Co5 1.0 0.7703989999999995 0.273088 0.252988 1.0000\n Co Co6 1.0 0.246435 0.753154 0.748518 1.0000\n Co Co7 1.0 0.74157 0.744661 0.75086 1.0000\n O O1 1.0 0.17272799999999977 0.9091689999999998 0.132972 1.0000\n O O2 1.0 0.13226300000000007 0.378259 0.141657 1.0000\n O O3 1.0 0.894817 0.603031 0.373783 1.0000\n F F1 1.0 0.6220069999999998 0.9026889999999999 0.135696 1.0000\n F F2 1.0 0.622279 0.373182 0.126922 1.0000\n F F3 1.0 0.11344700000000006 0.8696890000000002 0.629029 1.0000\n F F4 1.0 0.36014899999999994 0.589103 0.366063 1.0000\n F F5 1.0 0.6039649999999999 0.8487469999999999 0.636476 1.0000\n F F6 1.0 0.138178 0.417636 0.616013 1.0000\n F F7 1.0 0.38569500000000023 0.133326 0.360059 1.0000\n F F8 1.0 0.634685 0.403149 0.624633 1.0000\n F F9 1.0 0.893241 0.11944299999999998 0.372314 1.0000\n F F10 1.0 0.370363 0.632721 0.872796 1.0000\n F F11 1.0 0.3572989999999999 0.09248200000000002 0.877429 1.0000\n F F12 1.0 0.889594 0.652088 0.866267 1.0000\n F F13 1.0 0.8418429999999998 0.08366500000000006 0.88448 1.0000\n Sr Sr1 1.0 0.33930705699999997 0.618929002 0.36471311600000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e2fa2e7-56fe-43ca-b225-afbbfdd54fb2", "mp_id": "mp-1218449", "action_prompt": "Insert a Pt atom in the line between atoms at indices 3 and 4, and the inserted atom must be 0.55 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12Pt\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12 Pt1\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n Pt Pt1 1.0 0.728027098 0.27197290199999996 0.0765 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32036929-b84e-411a-9e85-f58cc67d88ab", "mp_id": "mp-1182238", "action_prompt": "Insert a Br atom in the line between atoms at indices 18 and 17, and the inserted atom must be 3.11 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8O16\n_chemical_formula_sum \"Ba8 O16\"\n_cell_length_a 5.825256\n_cell_length_b 7.683604\n_cell_length_c 11.12830026\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.17026293\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.13754799999999995 0.888426 0.887567 1.0000\n Ba Ba2 1.0 0.13754800000000006 0.611574 0.38756700000000005 1.0000\n Ba Ba3 1.0 0.862452 0.111574 0.11243300000000002 1.0000\n Ba Ba4 1.0 0.862452 0.388426 0.612433 1.0000\n Ba Ba5 1.0 0.612197 0.942815 0.361894 1.0000\n Ba Ba6 1.0 0.612197 0.557185 0.861894 1.0000\n Ba Ba7 1.0 0.387803 0.057185 0.638106 1.0000\n Ba Ba8 1.0 0.387803 0.4428150000000002 0.138106 1.0000\n O O1 1.0 0.8734680000000001 0.022816 0.6319960000000001 1.0000\n O O2 1.0 0.8734679999999999 0.477184 0.131996 1.0000\n O O3 1.0 0.12653200000000003 0.977184 0.368004 1.0000\n O O4 1.0 0.12653200000000003 0.522816 0.8680040000000001 1.0000\n O O5 1.0 0.36625199999999997 0.09981700000000003 0.114463 1.0000\n O O6 1.0 0.36625199999999997 0.400183 0.614463 1.0000\n O O7 1.0 0.633748 0.9001830000000002 0.885537 1.0000\n O O8 1.0 0.633748 0.599817 0.385537 1.0000\n O O9 1.0 0.942657 0.267762 0.892738 1.0000\n O O10 1.0 0.942657 0.232238 0.392738 1.0000\n O O11 1.0 0.057343 0.732238 0.107262 1.0000\n O O12 1.0 0.057343000000000026 0.767762 0.607262 1.0000\n O O13 1.0 0.343659 0.238706 0.391384 1.0000\n O O14 1.0 0.3436590000000002 0.261294 0.891384 1.0000\n O O15 1.0 0.656341 0.7612940000000001 0.608616 1.0000\n O O16 1.0 0.656341 0.738706 0.108616 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8O16Br\n_chemical_formula_sum \"Ba8 O16 Br1\"\n_cell_length_a 5.825256\n_cell_length_b 7.683604\n_cell_length_c 11.12830026\n_cell_angle_alpha 90.0\n_cell_angle_beta 121.17026293\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.13754799999999995 0.888426 0.887567 1.0000\n Ba Ba2 1.0 0.13754800000000006 0.611574 0.38756700000000005 1.0000\n Ba Ba3 1.0 0.862452 0.111574 0.11243300000000002 1.0000\n Ba Ba4 1.0 0.862452 0.388426 0.612433 1.0000\n Ba Ba5 1.0 0.612197 0.942815 0.361894 1.0000\n Ba Ba6 1.0 0.612197 0.557185 0.861894 1.0000\n Ba Ba7 1.0 0.387803 0.057185 0.638106 1.0000\n Ba Ba8 1.0 0.387803 0.4428150000000002 0.138106 1.0000\n O O1 1.0 0.8734680000000001 0.022816 0.6319960000000001 1.0000\n O O2 1.0 0.8734679999999999 0.477184 0.131996 1.0000\n O O3 1.0 0.12653200000000003 0.977184 0.368004 1.0000\n O O4 1.0 0.12653200000000003 0.522816 0.8680040000000001 1.0000\n O O5 1.0 0.36625199999999997 0.09981700000000003 0.114463 1.0000\n O O6 1.0 0.36625199999999997 0.400183 0.614463 1.0000\n O O7 1.0 0.633748 0.9001830000000002 0.885537 1.0000\n O O8 1.0 0.633748 0.599817 0.385537 1.0000\n O O9 1.0 0.942657 0.267762 0.892738 1.0000\n O O10 1.0 0.942657 0.232238 0.392738 1.0000\n O O11 1.0 0.057343 0.732238 0.107262 1.0000\n O O12 1.0 0.057343000000000026 0.767762 0.607262 1.0000\n O O13 1.0 0.343659 0.238706 0.391384 1.0000\n O O14 1.0 0.3436590000000002 0.261294 0.891384 1.0000\n O O15 1.0 0.656341 0.7612940000000001 0.608616 1.0000\n O O16 1.0 0.656341 0.738706 0.108616 1.0000\n Br Br1 1.0 0.525674106 0.467738 0.258278804 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8435a60-6670-4cca-be9f-afa1c06591ea", "mp_id": "mp-627591", "action_prompt": "Insert a Rn atom in the line between atoms at indices 25 and 15, and the inserted atom must be 0.82 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8Si4S16\n_chemical_formula_sum \"Fe8 Si4 S16\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8Si4S16Rn\n_chemical_formula_sum \"Fe8 Si4 S16 Rn1\"\n_cell_length_a 5.808157\n_cell_length_b 7.026927\n_cell_length_c 12.166527\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.507174 0.75 0.7379040000000001 1.0000\n Fe Fe2 1.0 0.007174 0.25 0.7620960000000002 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.492826 0.25 0.262096 1.0000\n Fe Fe5 1.0 0.992826 0.75 0.237904 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe7 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Fe Fe8 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Si Si1 1.0 0.9077020000000001 0.25 0.087959 1.0000\n Si Si2 1.0 0.092298 0.75 0.9120410000000002 1.0000\n Si Si3 1.0 0.592298 0.25 0.587959 1.0000\n Si Si4 1.0 0.407702 0.75 0.4120410000000001 1.0000\n S S1 1.0 0.259182 0.75 0.574584 1.0000\n S S2 1.0 0.222983 0.25 0.591533 1.0000\n S S3 1.0 0.250774 0.509236 0.832136 1.0000\n S S4 1.0 0.740818 0.25 0.42541600000000007 1.0000\n S S5 1.0 0.750774 0.009236 0.667864 1.0000\n S S6 1.0 0.750774 0.4907639999999999 0.667864 1.0000\n S S7 1.0 0.249226 0.509236 0.33213600000000004 1.0000\n S S8 1.0 0.277017 0.25 0.09153300000000002 1.0000\n S S9 1.0 0.24081800000000003 0.75 0.074584 1.0000\n S S10 1.0 0.722983 0.75 0.9084670000000004 1.0000\n S S11 1.0 0.250774 0.990764 0.832136 1.0000\n S S12 1.0 0.777017 0.75 0.4084670000000002 1.0000\n S S13 1.0 0.749226 0.009236 0.16786400000000007 1.0000\n S S14 1.0 0.759182 0.25 0.9254160000000002 1.0000\n S S15 1.0 0.249226 0.990764 0.33213600000000004 1.0000\n S S16 1.0 0.749226 0.4907639999999999 0.16786400000000007 1.0000\n Rn Rn1 1.0 0.7567212240000001 0.25 0.8584160000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "212ba233-a456-447f-aa8c-9ac9fbee9c20", "mp_id": "mp-22106", "action_prompt": "Insert a V atom in the line between atoms at indices 18 and 13, and the inserted atom must be 1.43 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Ni4O12\n_chemical_formula_sum \"Nd4 Ni4 O12\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Ni4O12V\n_chemical_formula_sum \"Nd4 Ni4 O12 V1\"\n_cell_length_a 5.38376377\n_cell_length_b 5.38857796\n_cell_length_c 7.604511\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.00816993 0.95967358 0.7500000000000003 1.0000\n Nd Nd2 1.0 0.49183007 0.45967357999999997 0.7500000000000003 1.0000\n Nd Nd3 1.0 0.50816993 0.54032642 0.25 1.0000\n Nd Nd4 1.0 0.9918300699999999 0.04032642 0.25 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.5 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999983 0.0 1.0000\n Ni Ni3 1.0 0.0 0.49999999999999983 0.5 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.71661312 0.2844891399999999 0.46120757 1.0000\n O O2 1.0 0.78338688 0.78448914 0.03879243 1.0000\n O O3 1.0 0.21661312000000002 0.21551086 0.5387924300000003 1.0000\n O O4 1.0 0.28338688 0.71551086 0.9612075700000003 1.0000\n O O5 1.0 0.28338688 0.71551086 0.5387924300000003 1.0000\n O O6 1.0 0.21661312000000002 0.21551086 0.9612075700000003 1.0000\n O O7 1.0 0.78338688 0.78448914 0.46120757 1.0000\n O O8 1.0 0.71661312 0.2844891399999999 0.03879243 1.0000\n O O9 1.0 0.07185465 0.49157845999999994 0.25 1.0000\n O O10 1.0 0.4281453499999999 0.9915784599999998 0.25 1.0000\n O O11 1.0 0.57185465 0.00842154 0.7500000000000003 1.0000\n O O12 1.0 0.9281453500000001 0.50842154 0.7500000000000003 1.0000\n V V1 1.0 0.38570808828 0.11693634368 0.8606727666800004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bfaed196-86d1-4768-8b57-23fdf076acd5", "mp_id": "mp-27707", "action_prompt": "Insert a Ho atom in the line between atoms at indices 2 and 9, and the inserted atom must be 3.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Co2Cl6\n_chemical_formula_sum \"Rb2 Co2 Cl6\"\n_cell_length_a 7.01762171\n_cell_length_b 7.01762004\n_cell_length_c 5.94230516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.75 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.84064989 0.15935011 0.75 1.0000\n Cl Cl2 1.0 0.68129877 0.84064989 0.25 1.0000\n Cl Cl3 1.0 0.15935011 0.31870123 0.25 1.0000\n Cl Cl4 1.0 0.84064989 0.68129877 0.75 1.0000\n Cl Cl5 1.0 0.15935011 0.84064989 0.25 1.0000\n Cl Cl6 1.0 0.31870123 0.15935011 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Co2Cl6Ho\n_chemical_formula_sum \"Rb2 Co2 Cl6 Ho1\"\n_cell_length_a 7.01762171\n_cell_length_b 7.01762004\n_cell_length_c 5.94230516\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.75 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.84064989 0.15935011 0.75 1.0000\n Cl Cl2 1.0 0.68129877 0.84064989 0.25 1.0000\n Cl Cl3 1.0 0.15935011 0.31870123 0.25 1.0000\n Cl Cl4 1.0 0.84064989 0.68129877 0.75 1.0000\n Cl Cl5 1.0 0.15935011 0.84064989 0.25 1.0000\n Cl Cl6 1.0 0.31870123 0.15935011 0.75 1.0000\n Ho Ho1 1.0 0.24539994710000002 0.12269958469999999 0.5775 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "254ecd7e-ba97-45a4-8032-970997f2d708", "mp_id": "mp-1196261", "action_prompt": "Insert a Er atom in the line between atoms at indices 24 and 28, and the inserted atom must be 1.79 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8Xe4F38\n_chemical_formula_sum \"Sb8 Xe4 F38\"\n_cell_length_a 8.929818\n_cell_length_b 10.95166\n_cell_length_c 15.92144232\n_cell_angle_alpha 50.14639231\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.582285 0.18786800000000023 0.8449329999999999 1.0000\n Sb Sb2 1.0 0.917715 0.187868 0.344933 1.0000\n Sb Sb3 1.0 0.417715 0.812132 0.155067 1.0000\n Sb Sb4 1.0 0.08228499999999997 0.812132 0.655067 1.0000\n Sb Sb5 1.0 0.9033879999999999 0.234392 0.0025729999999999998 1.0000\n Sb Sb6 1.0 0.5966119999999999 0.234392 0.502573 1.0000\n Sb Sb7 1.0 0.096612 0.7656080000000002 0.9974269999999997 1.0000\n Sb Sb8 1.0 0.4033879999999999 0.7656080000000001 0.497427 1.0000\n Xe Xe1 1.0 0.421115 0.310922 0.149491 1.0000\n Xe Xe2 1.0 0.078885 0.310922 0.649491 1.0000\n Xe Xe3 1.0 0.578885 0.6890780000000001 0.8505089999999998 1.0000\n Xe Xe4 1.0 0.921115 0.6890780000000001 0.35050899999999996 1.0000\n F F1 1.0 0.4999999999999999 0.0 0.0 1.0000\n F F2 1.0 0.0 0.0 0.4999999999999999 1.0000\n F F3 1.0 0.521054 0.31531 0.8804029999999999 1.0000\n F F4 1.0 0.978946 0.31531 0.380403 1.0000\n F F5 1.0 0.4789459999999999 0.68469 0.119597 1.0000\n F F6 1.0 0.021053999999999993 0.6846900000000001 0.619597 1.0000\n F F7 1.0 0.671421 0.356494 0.710755 1.0000\n F F8 1.0 0.828579 0.356494 0.210755 1.0000\n F F9 1.0 0.328579 0.643506 0.289245 1.0000\n F F10 1.0 0.171421 0.6435060000000004 0.7892449999999999 1.0000\n F F11 1.0 0.3925129999999999 0.18913599999999997 0.792421 1.0000\n F F12 1.0 0.10748699999999996 0.18913600000000003 0.292421 1.0000\n F F13 1.0 0.6074869999999999 0.8108640000000003 0.20757899999999999 1.0000\n F F14 1.0 0.892513 0.8108640000000003 0.707579 1.0000\n F F15 1.0 0.658498 0.026994000000000015 0.844952 1.0000\n F F16 1.0 0.841502 0.026994000000000015 0.344952 1.0000\n F F17 1.0 0.341502 0.973006 0.155048 1.0000\n F F18 1.0 0.158498 0.973006 0.6550479999999999 1.0000\n F F19 1.0 0.772722 0.15185400000000007 0.929779 1.0000\n F F20 1.0 0.7272779999999999 0.151854 0.429779 1.0000\n F F21 1.0 0.227278 0.848146 0.070221 1.0000\n F F22 1.0 0.272722 0.848146 0.570221 1.0000\n F F23 1.0 0.8862929999999997 0.43569899999999995 0.858163 1.0000\n F F24 1.0 0.613708 0.43569900000000006 0.358163 1.0000\n F F25 1.0 0.11370699999999999 0.564301 0.141837 1.0000\n F F26 1.0 0.386293 0.5643009999999999 0.641837 1.0000\n F F27 1.0 0.9755669999999999 0.018679999999999995 0.0968 1.0000\n F F28 1.0 0.524433 0.018680000000000026 0.5968 1.0000\n F F29 1.0 0.024433 0.98132 0.9032 1.0000\n F F30 1.0 0.475567 0.98132 0.40319999999999995 1.0000\n F F31 1.0 0.7343689999999999 0.222836 0.078648 1.0000\n F F32 1.0 0.765631 0.222836 0.578648 1.0000\n F F33 1.0 0.265631 0.7771640000000002 0.9213519999999998 1.0000\n F F34 1.0 0.23436899999999997 0.777164 0.421352 1.0000\n F F35 1.0 0.053184 0.306495 0.046657 1.0000\n F F36 1.0 0.4468159999999999 0.30649499999999996 0.546657 1.0000\n F F37 1.0 0.9468159999999999 0.6935050000000001 0.953343 1.0000\n F F38 1.0 0.5531839999999999 0.693505 0.453343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8Xe4F38Er\n_chemical_formula_sum \"Sb8 Xe4 F38 Er1\"\n_cell_length_a 8.929818\n_cell_length_b 10.95166\n_cell_length_c 15.92144232\n_cell_angle_alpha 50.14639231\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.582285 0.18786800000000023 0.8449329999999999 1.0000\n Sb Sb2 1.0 0.917715 0.187868 0.344933 1.0000\n Sb Sb3 1.0 0.417715 0.812132 0.155067 1.0000\n Sb Sb4 1.0 0.08228499999999997 0.812132 0.655067 1.0000\n Sb Sb5 1.0 0.9033879999999999 0.234392 0.0025729999999999998 1.0000\n Sb Sb6 1.0 0.5966119999999999 0.234392 0.502573 1.0000\n Sb Sb7 1.0 0.096612 0.7656080000000002 0.9974269999999997 1.0000\n Sb Sb8 1.0 0.4033879999999999 0.7656080000000001 0.497427 1.0000\n Xe Xe1 1.0 0.421115 0.310922 0.149491 1.0000\n Xe Xe2 1.0 0.078885 0.310922 0.649491 1.0000\n Xe Xe3 1.0 0.578885 0.6890780000000001 0.8505089999999998 1.0000\n Xe Xe4 1.0 0.921115 0.6890780000000001 0.35050899999999996 1.0000\n F F1 1.0 0.4999999999999999 0.0 0.0 1.0000\n F F2 1.0 0.0 0.0 0.4999999999999999 1.0000\n F F3 1.0 0.521054 0.31531 0.8804029999999999 1.0000\n F F4 1.0 0.978946 0.31531 0.380403 1.0000\n F F5 1.0 0.4789459999999999 0.68469 0.119597 1.0000\n F F6 1.0 0.021053999999999993 0.6846900000000001 0.619597 1.0000\n F F7 1.0 0.671421 0.356494 0.710755 1.0000\n F F8 1.0 0.828579 0.356494 0.210755 1.0000\n F F9 1.0 0.328579 0.643506 0.289245 1.0000\n F F10 1.0 0.171421 0.6435060000000004 0.7892449999999999 1.0000\n F F11 1.0 0.3925129999999999 0.18913599999999997 0.792421 1.0000\n F F12 1.0 0.10748699999999996 0.18913600000000003 0.292421 1.0000\n F F13 1.0 0.6074869999999999 0.8108640000000003 0.20757899999999999 1.0000\n F F14 1.0 0.892513 0.8108640000000003 0.707579 1.0000\n F F15 1.0 0.658498 0.026994000000000015 0.844952 1.0000\n F F16 1.0 0.841502 0.026994000000000015 0.344952 1.0000\n F F17 1.0 0.341502 0.973006 0.155048 1.0000\n F F18 1.0 0.158498 0.973006 0.6550479999999999 1.0000\n F F19 1.0 0.772722 0.15185400000000007 0.929779 1.0000\n F F20 1.0 0.7272779999999999 0.151854 0.429779 1.0000\n F F21 1.0 0.227278 0.848146 0.070221 1.0000\n F F22 1.0 0.272722 0.848146 0.570221 1.0000\n F F23 1.0 0.8862929999999997 0.43569899999999995 0.858163 1.0000\n F F24 1.0 0.613708 0.43569900000000006 0.358163 1.0000\n F F25 1.0 0.11370699999999999 0.564301 0.141837 1.0000\n F F26 1.0 0.386293 0.5643009999999999 0.641837 1.0000\n F F27 1.0 0.9755669999999999 0.018679999999999995 0.0968 1.0000\n F F28 1.0 0.524433 0.018680000000000026 0.5968 1.0000\n F F29 1.0 0.024433 0.98132 0.9032 1.0000\n F F30 1.0 0.475567 0.98132 0.40319999999999995 1.0000\n F F31 1.0 0.7343689999999999 0.222836 0.078648 1.0000\n F F32 1.0 0.765631 0.222836 0.578648 1.0000\n F F33 1.0 0.265631 0.7771640000000002 0.9213519999999998 1.0000\n F F34 1.0 0.23436899999999997 0.777164 0.421352 1.0000\n F F35 1.0 0.053184 0.306495 0.046657 1.0000\n F F36 1.0 0.4468159999999999 0.30649499999999996 0.546657 1.0000\n F F37 1.0 0.9468159999999999 0.6935050000000001 0.953343 1.0000\n F F38 1.0 0.5531839999999999 0.693505 0.453343 1.0000\n Er Er1 1.0 0.4343307649999999 0.9164184420000002 0.17338131899999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8ff8117-e090-4360-91f6-1d6d08c94cca", "mp_id": "mp-559062", "action_prompt": "Insert a N atom in the line between atoms at indices 23 and 10, and the inserted atom must be 1.47 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4P4O8F8\n_chemical_formula_sum \"K4 P4 O8 F8\"\n_cell_length_a 6.16242579\n_cell_length_b 7.53508156\n_cell_length_c 7.89272309\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999992 0.14358255999999991 0.15082686 1.0000\n K K2 1.0 0.75 0.6435825599999997 0.3491731399999998 1.0000\n K K3 1.0 0.24999999999999992 0.3564174399999999 0.65082686 1.0000\n K K4 1.0 0.75 0.85641744 0.84917314 1.0000\n P P1 1.0 0.24999999999999992 0.8080678099999997 0.5924114399999997 1.0000\n P P2 1.0 0.75 0.19193218999999992 0.4075885599999998 1.0000\n P P3 1.0 0.75 0.30806681 0.9075885599999997 1.0000\n P P4 1.0 0.24999999999999992 0.69193219 0.09241144 1.0000\n O O1 1.0 0.040374089999999994 0.7146324599999997 0.59835026 1.0000\n O O2 1.0 0.9596259099999997 0.28536754 0.4016497399999998 1.0000\n O O3 1.0 0.54037409 0.28536754 0.4016497399999998 1.0000\n O O4 1.0 0.4596259099999999 0.7146324599999997 0.59835026 1.0000\n O O5 1.0 0.4596259099999999 0.78536754 0.09835026 1.0000\n O O6 1.0 0.9596259099999997 0.21463246 0.90164974 1.0000\n O O7 1.0 0.040374089999999994 0.78536754 0.09835026 1.0000\n O O8 1.0 0.54037409 0.21463246 0.90164974 1.0000\n F F1 1.0 0.75 0.43774084 0.06457806 1.0000\n F F2 1.0 0.75 0.04342180999999998 0.26698564 1.0000\n F F3 1.0 0.75 0.45657818999999983 0.7669856399999997 1.0000\n F F4 1.0 0.75 0.06225915999999998 0.56457806 1.0000\n F F5 1.0 0.24999999999999992 0.9565781899999997 0.7330143599999996 1.0000\n F F6 1.0 0.24999999999999992 0.54342181 0.23301436 1.0000\n F F7 1.0 0.24999999999999992 0.9377408399999997 0.43542194 1.0000\n F F8 1.0 0.24999999999999992 0.56225916 0.9354219399999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4P4O8F8N\n_chemical_formula_sum \"K4 P4 O8 F8 N1\"\n_cell_length_a 6.16242579\n_cell_length_b 7.53508156\n_cell_length_c 7.89272309\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999992 0.14358255999999991 0.15082686 1.0000\n K K2 1.0 0.75 0.6435825599999997 0.3491731399999998 1.0000\n K K3 1.0 0.24999999999999992 0.3564174399999999 0.65082686 1.0000\n K K4 1.0 0.75 0.85641744 0.84917314 1.0000\n P P1 1.0 0.24999999999999992 0.8080678099999997 0.5924114399999997 1.0000\n P P2 1.0 0.75 0.19193218999999992 0.4075885599999998 1.0000\n P P3 1.0 0.75 0.30806681 0.9075885599999997 1.0000\n P P4 1.0 0.24999999999999992 0.69193219 0.09241144 1.0000\n O O1 1.0 0.040374089999999994 0.7146324599999997 0.59835026 1.0000\n O O2 1.0 0.9596259099999997 0.28536754 0.4016497399999998 1.0000\n O O3 1.0 0.54037409 0.28536754 0.4016497399999998 1.0000\n O O4 1.0 0.4596259099999999 0.7146324599999997 0.59835026 1.0000\n O O5 1.0 0.4596259099999999 0.78536754 0.09835026 1.0000\n O O6 1.0 0.9596259099999997 0.21463246 0.90164974 1.0000\n O O7 1.0 0.040374089999999994 0.78536754 0.09835026 1.0000\n O O8 1.0 0.54037409 0.21463246 0.90164974 1.0000\n F F1 1.0 0.75 0.43774084 0.06457806 1.0000\n F F2 1.0 0.75 0.04342180999999998 0.26698564 1.0000\n F F3 1.0 0.75 0.45657818999999983 0.7669856399999997 1.0000\n F F4 1.0 0.75 0.06225915999999998 0.56457806 1.0000\n F F5 1.0 0.24999999999999992 0.9565781899999997 0.7330143599999996 1.0000\n F F6 1.0 0.24999999999999992 0.54342181 0.23301436 1.0000\n F F7 1.0 0.24999999999999992 0.9377408399999997 0.43542194 1.0000\n F F8 1.0 0.24999999999999992 0.56225916 0.9354219399999997 1.0000\n N N1 1.0 0.3350796083699999 0.48112991534 0.7790266853999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25106558-db45-4030-aaca-aeec4e4faffd", "mp_id": "mp-1223827", "action_prompt": "Insert a Hs atom in the line between atoms at indices 2 and 1, and the inserted atom must be 0.96 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaNbO2F4\n_chemical_formula_sum \"K2 Na1 Nb1 O2 F4\"\n_cell_length_a 6.08373758\n_cell_length_b 6.08373758\n_cell_length_c 6.08373758\n_cell_angle_alpha 119.25012591\n_cell_angle_beta 119.25012591\n_cell_angle_gamma 91.30380248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7500000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.277959 0.27795900000000007 0.0 1.0000\n O O2 1.0 0.722041 0.722041 0.0 1.0000\n F F1 1.0 0.265428 0.265428 0.530856 1.0000\n F F2 1.0 0.265428 0.734572 0.0 1.0000\n F F3 1.0 0.7345720000000002 0.734572 0.469144 1.0000\n F F4 1.0 0.7345720000000002 0.265428 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaNbO2F4Hs\n_chemical_formula_sum \"K2 Na1 Nb1 O2 F4 Hs1\"\n_cell_length_a 6.08373758\n_cell_length_b 6.08373758\n_cell_length_c 6.08373758\n_cell_angle_alpha 119.25012591\n_cell_angle_beta 119.25012591\n_cell_angle_gamma 91.30380248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7500000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.277959 0.27795900000000007 0.0 1.0000\n O O2 1.0 0.722041 0.722041 0.0 1.0000\n F F1 1.0 0.265428 0.265428 0.530856 1.0000\n F F2 1.0 0.265428 0.734572 0.0 1.0000\n F F3 1.0 0.7345720000000002 0.734572 0.469144 1.0000\n F F4 1.0 0.7345720000000002 0.265428 0.0 1.0000\n Hs Hs1 1.0 0.19274999999999998 0.06425000000000002 0.1285 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a042ace1-b9af-4a2f-90fc-0d17448643ff", "mp_id": "mp-1043245", "action_prompt": "Insert a Ge atom in the line between atoms at indices 7 and 12, and the inserted atom must be 2.20 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2Ge4O12\n_chemical_formula_sum \"Co2 Ge4 O12\"\n_cell_length_a 6.67167504\n_cell_length_b 6.671675039999999\n_cell_length_c 5.552864590000001\n_cell_angle_alpha 77.01375399\n_cell_angle_beta 77.01375399\n_cell_angle_gamma 83.37240365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.10359499999999994 0.8964049999999998 0.75 1.0000\n Co Co2 1.0 0.8964049999999998 0.10359499999999999 0.25 1.0000\n Ge Ge1 1.0 0.203317 0.379321 0.7718439999999999 1.0000\n Ge Ge2 1.0 0.620679 0.7966829999999998 0.728156 1.0000\n Ge Ge3 1.0 0.7966829999999997 0.6206789999999998 0.22815600000000003 1.0000\n Ge Ge4 1.0 0.37932 0.20331699999999991 0.271844 1.0000\n O O1 1.0 0.38792199999999993 0.34188299999999994 0.503122 1.0000\n O O2 1.0 0.6581169999999996 0.612078 0.996878 1.0000\n O O3 1.0 0.612078 0.6581169999999998 0.496878 1.0000\n O O4 1.0 0.34188299999999977 0.387922 0.003122 1.0000\n O O5 1.0 0.634609 0.086106 0.205113 1.0000\n O O6 1.0 0.9138939999999999 0.3653909999999999 0.294887 1.0000\n O O7 1.0 0.365391 0.9138939999999998 0.7948869999999999 1.0000\n O O8 1.0 0.08610599999999993 0.634609 0.705113 1.0000\n O O9 1.0 0.028713000000000006 0.18007799999999996 0.878309 1.0000\n O O10 1.0 0.819922 0.971287 0.621691 1.0000\n O O11 1.0 0.9712869999999999 0.8199219999999997 0.121691 1.0000\n O O12 1.0 0.1800779999999999 0.02871300000000001 0.37830899999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2Ge4O12Ge\n_chemical_formula_sum \"Co2 Ge5 O12\"\n_cell_length_a 6.67167504\n_cell_length_b 6.671675039999999\n_cell_length_c 5.552864590000001\n_cell_angle_alpha 77.01375399\n_cell_angle_beta 77.01375399\n_cell_angle_gamma 83.37240365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.10359499999999994 0.8964049999999998 0.75 1.0000\n Co Co2 1.0 0.8964049999999998 0.10359499999999999 0.25 1.0000\n Ge Ge1 1.0 0.203317 0.379321 0.7718439999999999 1.0000\n Ge Ge2 1.0 0.620679 0.7966829999999998 0.728156 1.0000\n Ge Ge3 1.0 0.7966829999999997 0.6206789999999998 0.22815600000000003 1.0000\n Ge Ge4 1.0 0.37932 0.20331699999999991 0.271844 1.0000\n O O1 1.0 0.38792199999999993 0.34188299999999994 0.503122 1.0000\n O O2 1.0 0.6581169999999996 0.612078 0.996878 1.0000\n O O3 1.0 0.612078 0.6581169999999998 0.496878 1.0000\n O O4 1.0 0.34188299999999977 0.387922 0.003122 1.0000\n O O5 1.0 0.634609 0.086106 0.205113 1.0000\n O O6 1.0 0.9138939999999999 0.3653909999999999 0.294887 1.0000\n O O7 1.0 0.365391 0.9138939999999998 0.7948869999999999 1.0000\n O O8 1.0 0.08610599999999993 0.634609 0.705113 1.0000\n O O9 1.0 0.028713000000000006 0.18007799999999996 0.878309 1.0000\n O O10 1.0 0.819922 0.971287 0.621691 1.0000\n O O11 1.0 0.9712869999999999 0.8199219999999997 0.121691 1.0000\n O O12 1.0 0.1800779999999999 0.02871300000000001 0.37830899999999995 1.0000\n Ge Ge5 1.0 0.4330107059999999 0.8441745039999997 0.841546921 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9baf3201-faf3-4bd1-b2d3-d533602c76c0", "mp_id": "mp-1043973", "action_prompt": "Insert a Kr atom in the line between atoms at indices 12 and 25, and the inserted atom must be 2.25 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2W8O18\n_chemical_formula_sum \"Zn2 W8 O18\"\n_cell_length_a 9.78948\n_cell_length_b 9.78948\n_cell_length_c 3.87883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.4999999999999999 0.019235 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.0 0.9807649999999997 1.0000\n W W1 1.0 0.085391 0.782619 0.501574 1.0000\n W W2 1.0 0.21738099999999996 0.085391 0.498426 1.0000\n W W3 1.0 0.717381 0.585391 0.501574 1.0000\n W W4 1.0 0.585391 0.282619 0.498426 1.0000\n W W5 1.0 0.914609 0.21738099999999996 0.501574 1.0000\n W W6 1.0 0.282619 0.414609 0.501574 1.0000\n W W7 1.0 0.414609 0.717381 0.498426 1.0000\n W W8 1.0 0.782619 0.914609 0.498426 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n O O3 1.0 0.786196 0.916764 0.0002259999999999999 1.0000\n O O4 1.0 0.416764 0.713804 0.0002259999999999999 1.0000\n O O5 1.0 0.583236 0.286196 0.0002259999999999999 1.0000\n O O6 1.0 0.21380400000000002 0.083236 0.0002259999999999999 1.0000\n O O7 1.0 0.713804 0.583236 0.9997739999999997 1.0000\n O O8 1.0 0.083236 0.786196 0.9997739999999997 1.0000\n O O9 1.0 0.916764 0.21380400000000002 0.9997739999999997 1.0000\n O O10 1.0 0.286196 0.416764 0.9997739999999997 1.0000\n O O11 1.0 0.118129 0.274648 0.501509 1.0000\n O O12 1.0 0.774648 0.381871 0.501509 1.0000\n O O13 1.0 0.225352 0.618129 0.501509 1.0000\n O O14 1.0 0.881871 0.725352 0.501509 1.0000\n O O15 1.0 0.618129 0.774648 0.49849099999999985 1.0000\n O O16 1.0 0.725352 0.118129 0.49849099999999985 1.0000\n O O17 1.0 0.274648 0.881871 0.49849099999999985 1.0000\n O O18 1.0 0.381871 0.225352 0.49849099999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2W8O18Kr\n_chemical_formula_sum \"Zn2 W8 O18 Kr1\"\n_cell_length_a 9.78948\n_cell_length_b 9.78948\n_cell_length_c 3.87883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.4999999999999999 0.019235 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.0 0.9807649999999997 1.0000\n W W1 1.0 0.085391 0.782619 0.501574 1.0000\n W W2 1.0 0.21738099999999996 0.085391 0.498426 1.0000\n W W3 1.0 0.717381 0.585391 0.501574 1.0000\n W W4 1.0 0.585391 0.282619 0.498426 1.0000\n W W5 1.0 0.914609 0.21738099999999996 0.501574 1.0000\n W W6 1.0 0.282619 0.414609 0.501574 1.0000\n W W7 1.0 0.414609 0.717381 0.498426 1.0000\n W W8 1.0 0.782619 0.914609 0.498426 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n O O3 1.0 0.786196 0.916764 0.0002259999999999999 1.0000\n O O4 1.0 0.416764 0.713804 0.0002259999999999999 1.0000\n O O5 1.0 0.583236 0.286196 0.0002259999999999999 1.0000\n O O6 1.0 0.21380400000000002 0.083236 0.0002259999999999999 1.0000\n O O7 1.0 0.713804 0.583236 0.9997739999999997 1.0000\n O O8 1.0 0.083236 0.786196 0.9997739999999997 1.0000\n O O9 1.0 0.916764 0.21380400000000002 0.9997739999999997 1.0000\n O O10 1.0 0.286196 0.416764 0.9997739999999997 1.0000\n O O11 1.0 0.118129 0.274648 0.501509 1.0000\n O O12 1.0 0.774648 0.381871 0.501509 1.0000\n O O13 1.0 0.225352 0.618129 0.501509 1.0000\n O O14 1.0 0.881871 0.725352 0.501509 1.0000\n O O15 1.0 0.618129 0.774648 0.49849099999999985 1.0000\n O O16 1.0 0.725352 0.118129 0.49849099999999985 1.0000\n O O17 1.0 0.274648 0.881871 0.49849099999999985 1.0000\n O O18 1.0 0.381871 0.225352 0.49849099999999985 1.0000\n Kr Kr1 1.0 0.769220524 0.693944835 0.13924193499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c91ec5b3-31ec-4ac9-863f-5b4088811a67", "mp_id": "mp-15203", "action_prompt": "Insert a Ga atom in the line between atoms at indices 27 and 47, and the inserted atom must be 9.74 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6Ga\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6 Ga1\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n Ga Ga1 1.0 0.08186586299999989 0.7633018919999998 0.4213923529999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61f10889-691c-44c4-8f90-8982531cb89c", "mp_id": "mp-779456", "action_prompt": "Insert a La atom in the line between atoms at indices 13 and 15, and the inserted atom must be 5.35 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Re4O20\n_chemical_formula_sum \"Y8 Re4 O20\"\n_cell_length_a 8.49838607\n_cell_length_b 8.49838607\n_cell_length_c 5.6294274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.35952081 0.35078870999999995 0.24960599 1.0000\n Y Y2 1.0 0.64921129 0.35952081 0.75039401 1.0000\n Y Y3 1.0 0.35078870999999995 0.64047919 0.75039401 1.0000\n Y Y4 1.0 0.64047919 0.64921129 0.24960599 1.0000\n Y Y5 1.0 0.85952081 0.85078871 0.75039401 1.0000\n Y Y6 1.0 0.14921128999999997 0.85952081 0.24960599 1.0000\n Y Y7 1.0 0.85078871 0.14047919 0.24960599 1.0000\n Y Y8 1.0 0.14047919 0.14921128999999997 0.75039401 1.0000\n Re Re1 1.0 0.0 0.4999999999999999 0.54444584 1.0000\n Re Re2 1.0 0.0 0.4999999999999999 0.14742644 1.0000\n Re Re3 1.0 0.4999999999999999 0.0 0.45555416 1.0000\n Re Re4 1.0 0.4999999999999999 0.0 0.85257356 1.0000\n O O1 1.0 0.90625708 0.29713547 0.6040445 1.0000\n O O2 1.0 0.09600732 0.29779533 0.09660149 1.0000\n O O3 1.0 0.20286453 0.40625708 0.6040445 1.0000\n O O4 1.0 0.7977953299999999 0.40399268 0.09660149 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O7 1.0 0.20220467 0.59600732 0.09660149 1.0000\n O O8 1.0 0.79713547 0.59374292 0.6040445 1.0000\n O O9 1.0 0.9039926799999997 0.70220467 0.09660149 1.0000\n O O10 1.0 0.09374291999999995 0.7028645299999997 0.6040445 1.0000\n O O11 1.0 0.40625708 0.79713547 0.39595550000000007 1.0000\n O O12 1.0 0.59600732 0.7977953299999999 0.90339851 1.0000\n O O13 1.0 0.7028645299999997 0.90625708 0.39595550000000007 1.0000\n O O14 1.0 0.29779533 0.9039926799999997 0.90339851 1.0000\n O O15 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O16 1.0 0.0 0.0 0.0 1.0000\n O O17 1.0 0.70220467 0.09600732 0.90339851 1.0000\n O O18 1.0 0.29713547 0.09374291999999995 0.39595550000000007 1.0000\n O O19 1.0 0.40399268 0.20220467 0.90339851 1.0000\n O O20 1.0 0.59374292 0.20286453 0.39595550000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Re4O20La\n_chemical_formula_sum \"Y8 Re4 O20 La1\"\n_cell_length_a 8.49838607\n_cell_length_b 8.49838607\n_cell_length_c 5.6294274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.35952081 0.35078870999999995 0.24960599 1.0000\n Y Y2 1.0 0.64921129 0.35952081 0.75039401 1.0000\n Y Y3 1.0 0.35078870999999995 0.64047919 0.75039401 1.0000\n Y Y4 1.0 0.64047919 0.64921129 0.24960599 1.0000\n Y Y5 1.0 0.85952081 0.85078871 0.75039401 1.0000\n Y Y6 1.0 0.14921128999999997 0.85952081 0.24960599 1.0000\n Y Y7 1.0 0.85078871 0.14047919 0.24960599 1.0000\n Y Y8 1.0 0.14047919 0.14921128999999997 0.75039401 1.0000\n Re Re1 1.0 0.0 0.4999999999999999 0.54444584 1.0000\n Re Re2 1.0 0.0 0.4999999999999999 0.14742644 1.0000\n Re Re3 1.0 0.4999999999999999 0.0 0.45555416 1.0000\n Re Re4 1.0 0.4999999999999999 0.0 0.85257356 1.0000\n O O1 1.0 0.90625708 0.29713547 0.6040445 1.0000\n O O2 1.0 0.09600732 0.29779533 0.09660149 1.0000\n O O3 1.0 0.20286453 0.40625708 0.6040445 1.0000\n O O4 1.0 0.7977953299999999 0.40399268 0.09660149 1.0000\n O O5 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O7 1.0 0.20220467 0.59600732 0.09660149 1.0000\n O O8 1.0 0.79713547 0.59374292 0.6040445 1.0000\n O O9 1.0 0.9039926799999997 0.70220467 0.09660149 1.0000\n O O10 1.0 0.09374291999999995 0.7028645299999997 0.6040445 1.0000\n O O11 1.0 0.40625708 0.79713547 0.39595550000000007 1.0000\n O O12 1.0 0.59600732 0.7977953299999999 0.90339851 1.0000\n O O13 1.0 0.7028645299999997 0.90625708 0.39595550000000007 1.0000\n O O14 1.0 0.29779533 0.9039926799999997 0.90339851 1.0000\n O O15 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O16 1.0 0.0 0.0 0.0 1.0000\n O O17 1.0 0.70220467 0.09600732 0.90339851 1.0000\n O O18 1.0 0.29713547 0.09374291999999995 0.39595550000000007 1.0000\n O O19 1.0 0.40399268 0.20220467 0.90339851 1.0000\n O O20 1.0 0.59374292 0.20286453 0.39595550000000007 1.0000\n La La1 1.0 0.71849328487 0.39199237945000004 0.09660149 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2dd195c9-5f4f-4e89-b51b-8abd011ac9f5", "mp_id": "mp-752818", "action_prompt": "Insert a Ca atom in the line between atoms at indices 19 and 23, and the inserted atom must be 0.48 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co7O3F13\n_chemical_formula_sum \"Li4 Co7 O3 F13\"\n_cell_length_a 6.17185525\n_cell_length_b 6.09317751\n_cell_length_c 10.53983558\n_cell_angle_alpha 105.48486365\n_cell_angle_beta 73.19645649\n_cell_angle_gamma 120.72935656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8403329999999999 0.718098 0.061168 1.0000\n Li Li2 1.0 0.689462 0.779671 0.44100000000000006 1.0000\n Li Li3 1.0 0.313765 0.20811999999999997 0.559496 1.0000\n Li Li4 1.0 0.173844 0.29515 0.942417 1.0000\n Co Co1 1.0 0.22824600000000003 0.737223 0.249844 1.0000\n Co Co2 1.0 0.234427 0.235379 0.228846 1.0000\n Co Co3 1.0 0.981111 0.488292 0.499566 1.0000\n Co Co4 1.0 0.497852 0.008782999999999963 0.998706 1.0000\n Co Co5 1.0 0.7703989999999995 0.273088 0.252988 1.0000\n Co Co6 1.0 0.246435 0.753154 0.748518 1.0000\n Co Co7 1.0 0.74157 0.744661 0.75086 1.0000\n O O1 1.0 0.17272799999999977 0.9091689999999998 0.132972 1.0000\n O O2 1.0 0.13226300000000007 0.378259 0.141657 1.0000\n O O3 1.0 0.894817 0.603031 0.373783 1.0000\n F F1 1.0 0.6220069999999998 0.9026889999999999 0.135696 1.0000\n F F2 1.0 0.622279 0.373182 0.126922 1.0000\n F F3 1.0 0.11344700000000006 0.8696890000000002 0.629029 1.0000\n F F4 1.0 0.36014899999999994 0.589103 0.366063 1.0000\n F F5 1.0 0.6039649999999999 0.8487469999999999 0.636476 1.0000\n F F6 1.0 0.138178 0.417636 0.616013 1.0000\n F F7 1.0 0.38569500000000023 0.133326 0.360059 1.0000\n F F8 1.0 0.634685 0.403149 0.624633 1.0000\n F F9 1.0 0.893241 0.11944299999999998 0.372314 1.0000\n F F10 1.0 0.370363 0.632721 0.872796 1.0000\n F F11 1.0 0.3572989999999999 0.09248200000000002 0.877429 1.0000\n F F12 1.0 0.889594 0.652088 0.866267 1.0000\n F F13 1.0 0.8418429999999998 0.08366500000000006 0.88448 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co7O3F13Ca\n_chemical_formula_sum \"Li4 Co7 O3 F13 Ca1\"\n_cell_length_a 6.17185525\n_cell_length_b 6.09317751\n_cell_length_c 10.53983558\n_cell_angle_alpha 105.48486365\n_cell_angle_beta 73.19645649\n_cell_angle_gamma 120.72935656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8403329999999999 0.718098 0.061168 1.0000\n Li Li2 1.0 0.689462 0.779671 0.44100000000000006 1.0000\n Li Li3 1.0 0.313765 0.20811999999999997 0.559496 1.0000\n Li Li4 1.0 0.173844 0.29515 0.942417 1.0000\n Co Co1 1.0 0.22824600000000003 0.737223 0.249844 1.0000\n Co Co2 1.0 0.234427 0.235379 0.228846 1.0000\n Co Co3 1.0 0.981111 0.488292 0.499566 1.0000\n Co Co4 1.0 0.497852 0.008782999999999963 0.998706 1.0000\n Co Co5 1.0 0.7703989999999995 0.273088 0.252988 1.0000\n Co Co6 1.0 0.246435 0.753154 0.748518 1.0000\n Co Co7 1.0 0.74157 0.744661 0.75086 1.0000\n O O1 1.0 0.17272799999999977 0.9091689999999998 0.132972 1.0000\n O O2 1.0 0.13226300000000007 0.378259 0.141657 1.0000\n O O3 1.0 0.894817 0.603031 0.373783 1.0000\n F F1 1.0 0.6220069999999998 0.9026889999999999 0.135696 1.0000\n F F2 1.0 0.622279 0.373182 0.126922 1.0000\n F F3 1.0 0.11344700000000006 0.8696890000000002 0.629029 1.0000\n F F4 1.0 0.36014899999999994 0.589103 0.366063 1.0000\n F F5 1.0 0.6039649999999999 0.8487469999999999 0.636476 1.0000\n F F6 1.0 0.138178 0.417636 0.616013 1.0000\n F F7 1.0 0.38569500000000023 0.133326 0.360059 1.0000\n F F8 1.0 0.634685 0.403149 0.624633 1.0000\n F F9 1.0 0.893241 0.11944299999999998 0.372314 1.0000\n F F10 1.0 0.370363 0.632721 0.872796 1.0000\n F F11 1.0 0.3572989999999999 0.09248200000000002 0.877429 1.0000\n F F12 1.0 0.889594 0.652088 0.866267 1.0000\n F F13 1.0 0.8418429999999998 0.08366500000000006 0.88448 1.0000\n Ca Ca1 1.0 0.17439885999999993 0.45118926 0.6560711480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fec8b355-1ccc-4bfe-919c-8529df788e30", "mp_id": "mp-1200075", "action_prompt": "Insert a Na atom in the line between atoms at indices 28 and 12, and the inserted atom must be 3.15 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural H26Pt2C6N6Cl4O2\n_chemical_formula_sum \"H26 Pt2 C6 N6 Cl4 O2\"\n_cell_length_a 6.42302\n_cell_length_b 7.24643047\n_cell_length_c 12.074872770000002\n_cell_angle_alpha 105.79134456\n_cell_angle_beta 96.57896163\n_cell_angle_gamma 98.65231409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.4387530000000001 0.06485700000000004 0.287885 1.0000\n H H2 1.0 0.561247 0.9351430000000001 0.712115 1.0000\n H H3 1.0 0.605612 0.283226 0.326968 1.0000\n H H4 1.0 0.39438800000000007 0.7167740000000004 0.6730320000000001 1.0000\n H H5 1.0 0.6829280000000001 0.09300700000000005 0.361131 1.0000\n H H6 1.0 0.31707200000000013 0.9069930000000002 0.638869 1.0000\n H H7 1.0 0.838336 0.206862 0.563705 1.0000\n H H8 1.0 0.161664 0.793138 0.436295 1.0000\n H H9 1.0 0.8187050000000001 0.4398000000000001 0.6103080000000001 1.0000\n H H10 1.0 0.18129500000000007 0.5602 0.38969200000000004 1.0000\n H H11 1.0 0.729493 0.28412699999999996 0.682225 1.0000\n H H12 1.0 0.27050700000000005 0.7158730000000002 0.317775 1.0000\n H H13 1.0 0.336008 0.24686600000000003 0.9412910000000001 1.0000\n H H14 1.0 0.6639920000000001 0.753134 0.058709 1.0000\n H H15 1.0 0.330435 0.427871 0.075245 1.0000\n H H16 1.0 0.6695650000000001 0.572129 0.9247550000000001 1.0000\n H H17 1.0 0.310009 0.1783 0.07154 1.0000\n H H18 1.0 0.689991 0.8217000000000001 0.9284600000000002 1.0000\n H H19 1.0 0.7455630000000001 0.233608 0.056325 1.0000\n H H20 1.0 0.254437 0.766392 0.943675 1.0000\n H H21 1.0 0.970228 0.21143400000000007 0.15266100000000002 1.0000\n H H22 1.0 0.029772000000000052 0.7885660000000001 0.8473390000000001 1.0000\n H H23 1.0 0.9448240000000002 0.4422880000000001 0.134895 1.0000\n H H24 1.0 0.055176000000000024 0.557712 0.865105 1.0000\n H H25 1.0 0.05030799999999996 0.1646769999999999 0.817674 1.0000\n H H26 1.0 0.9496920000000001 0.835323 0.18232600000000002 1.0000\n Pt Pt1 1.0 0.4419150000000001 0.254601 0.506697 1.0000\n Pt Pt2 1.0 0.558085 0.745399 0.49330300000000005 1.0000\n C C1 1.0 0.265694 0.27668 0.021551 1.0000\n C C2 1.0 0.7343060000000002 0.7233200000000002 0.9784490000000001 1.0000\n C C3 1.0 0.916561 0.285118 0.089333 1.0000\n C C4 1.0 0.08343900000000008 0.714882 0.9106670000000002 1.0000\n C C5 1.0 0.9367340000000001 0.187429 0.880301 1.0000\n C C6 1.0 0.063266 0.812571 0.11969900000000001 1.0000\n N N1 1.0 0.555617 0.16108300000000006 0.35210400000000003 1.0000\n N N2 1.0 0.444383 0.8389170000000001 0.647896 1.0000\n N N3 1.0 0.742589 0.299627 0.60107 1.0000\n N N4 1.0 0.25741100000000006 0.700373 0.39893 1.0000\n N N5 1.0 0.03440399999999997 0.246266 0.992327 1.0000\n N N6 1.0 0.9655960000000001 0.753734 0.007673 1.0000\n Cl Cl1 1.0 0.323214 0.3693730000000002 0.6832570000000001 1.0000\n Cl Cl2 1.0 0.6767860000000002 0.6306270000000002 0.316743 1.0000\n Cl Cl3 1.0 0.10506000000000006 0.210555 0.397697 1.0000\n Cl Cl4 1.0 0.89494 0.789445 0.602303 1.0000\n O O1 1.0 0.739825 0.16115900000000014 0.8470920000000002 1.0000\n O O2 1.0 0.2601750000000001 0.8388410000000002 0.15290800000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural H26Pt2C6N6Cl4O2Na\n_chemical_formula_sum \"H26 Pt2 C6 N6 Cl4 O2 Na1\"\n_cell_length_a 6.42302\n_cell_length_b 7.24643047\n_cell_length_c 12.074872770000002\n_cell_angle_alpha 105.79134456\n_cell_angle_beta 96.57896163\n_cell_angle_gamma 98.65231409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.4387530000000001 0.06485700000000004 0.287885 1.0000\n H H2 1.0 0.561247 0.9351430000000001 0.712115 1.0000\n H H3 1.0 0.605612 0.283226 0.326968 1.0000\n H H4 1.0 0.39438800000000007 0.7167740000000004 0.6730320000000001 1.0000\n H H5 1.0 0.6829280000000001 0.09300700000000005 0.361131 1.0000\n H H6 1.0 0.31707200000000013 0.9069930000000002 0.638869 1.0000\n H H7 1.0 0.838336 0.206862 0.563705 1.0000\n H H8 1.0 0.161664 0.793138 0.436295 1.0000\n H H9 1.0 0.8187050000000001 0.4398000000000001 0.6103080000000001 1.0000\n H H10 1.0 0.18129500000000007 0.5602 0.38969200000000004 1.0000\n H H11 1.0 0.729493 0.28412699999999996 0.682225 1.0000\n H H12 1.0 0.27050700000000005 0.7158730000000002 0.317775 1.0000\n H H13 1.0 0.336008 0.24686600000000003 0.9412910000000001 1.0000\n H H14 1.0 0.6639920000000001 0.753134 0.058709 1.0000\n H H15 1.0 0.330435 0.427871 0.075245 1.0000\n H H16 1.0 0.6695650000000001 0.572129 0.9247550000000001 1.0000\n H H17 1.0 0.310009 0.1783 0.07154 1.0000\n H H18 1.0 0.689991 0.8217000000000001 0.9284600000000002 1.0000\n H H19 1.0 0.7455630000000001 0.233608 0.056325 1.0000\n H H20 1.0 0.254437 0.766392 0.943675 1.0000\n H H21 1.0 0.970228 0.21143400000000007 0.15266100000000002 1.0000\n H H22 1.0 0.029772000000000052 0.7885660000000001 0.8473390000000001 1.0000\n H H23 1.0 0.9448240000000002 0.4422880000000001 0.134895 1.0000\n H H24 1.0 0.055176000000000024 0.557712 0.865105 1.0000\n H H25 1.0 0.05030799999999996 0.1646769999999999 0.817674 1.0000\n H H26 1.0 0.9496920000000001 0.835323 0.18232600000000002 1.0000\n Pt Pt1 1.0 0.4419150000000001 0.254601 0.506697 1.0000\n Pt Pt2 1.0 0.558085 0.745399 0.49330300000000005 1.0000\n C C1 1.0 0.265694 0.27668 0.021551 1.0000\n C C2 1.0 0.7343060000000002 0.7233200000000002 0.9784490000000001 1.0000\n C C3 1.0 0.916561 0.285118 0.089333 1.0000\n C C4 1.0 0.08343900000000008 0.714882 0.9106670000000002 1.0000\n C C5 1.0 0.9367340000000001 0.187429 0.880301 1.0000\n C C6 1.0 0.063266 0.812571 0.11969900000000001 1.0000\n N N1 1.0 0.555617 0.16108300000000006 0.35210400000000003 1.0000\n N N2 1.0 0.444383 0.8389170000000001 0.647896 1.0000\n N N3 1.0 0.742589 0.299627 0.60107 1.0000\n N N4 1.0 0.25741100000000006 0.700373 0.39893 1.0000\n N N5 1.0 0.03440399999999997 0.246266 0.992327 1.0000\n N N6 1.0 0.9655960000000001 0.753734 0.007673 1.0000\n Cl Cl1 1.0 0.323214 0.3693730000000002 0.6832570000000001 1.0000\n Cl Cl2 1.0 0.6767860000000002 0.6306270000000002 0.316743 1.0000\n Cl Cl3 1.0 0.10506000000000006 0.210555 0.397697 1.0000\n Cl Cl4 1.0 0.89494 0.789445 0.602303 1.0000\n O O1 1.0 0.739825 0.16115900000000014 0.8470920000000002 1.0000\n O O2 1.0 0.2601750000000001 0.8388410000000002 0.15290800000000002 1.0000\n Na Na1 1.0 0.285592862 0.268242638 0.28183742 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f2997b4-b7d7-4040-8c04-fa10a0b861e7", "mp_id": "mp-1178412", "action_prompt": "Insert a Te atom in the line between atoms at indices 17 and 7, and the inserted atom must be 1.37 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Co2P4O16\n_chemical_formula_sum \"Cr2 Co2 P4 O16\"\n_cell_length_a 5.802582\n_cell_length_b 4.791475\n_cell_length_c 9.920894130000002\n_cell_angle_alpha 89.89668048\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.4730849999999999 0.771365 1.0000\n Cr Cr2 1.0 0.25 0.526915 0.228635 1.0000\n Co Co1 1.0 0.25 0.95575 0.726977 1.0000\n Co Co2 1.0 0.75 0.04425 0.273023 1.0000\n P P1 1.0 0.25 0.410159 0.906019 1.0000\n P P2 1.0 0.75 0.922973 0.591883 1.0000\n P P3 1.0 0.25 0.077027 0.408117 1.0000\n P P4 1.0 0.75 0.5898409999999998 0.093981 1.0000\n O O1 1.0 0.75 0.6703539999999999 0.9454710000000001 1.0000\n O O2 1.0 0.25 0.728206 0.8882109999999999 1.0000\n O O3 1.0 0.04331999999999999 0.265899 0.828545 1.0000\n O O4 1.0 0.45668 0.265899 0.828545 1.0000\n O O5 1.0 0.9549620000000001 0.773975 0.672444 1.0000\n O O6 1.0 0.545038 0.773975 0.672444 1.0000\n O O7 1.0 0.75 0.23729499999999998 0.608719 1.0000\n O O8 1.0 0.25 0.165218 0.5553149999999999 1.0000\n O O9 1.0 0.75 0.834782 0.44468500000000005 1.0000\n O O10 1.0 0.25 0.762705 0.391281 1.0000\n O O11 1.0 0.045038 0.226025 0.32755599999999996 1.0000\n O O12 1.0 0.454962 0.226025 0.32755599999999996 1.0000\n O O13 1.0 0.54332 0.734101 0.171455 1.0000\n O O14 1.0 0.95668 0.734101 0.171455 1.0000\n O O15 1.0 0.75 0.271794 0.111789 1.0000\n O O16 1.0 0.25 0.329646 0.054528999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Co2P4O16Te\n_chemical_formula_sum \"Cr2 Co2 P4 O16 Te1\"\n_cell_length_a 5.802582\n_cell_length_b 4.791475\n_cell_length_c 9.920894130000002\n_cell_angle_alpha 89.89668048\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.4730849999999999 0.771365 1.0000\n Cr Cr2 1.0 0.25 0.526915 0.228635 1.0000\n Co Co1 1.0 0.25 0.95575 0.726977 1.0000\n Co Co2 1.0 0.75 0.04425 0.273023 1.0000\n P P1 1.0 0.25 0.410159 0.906019 1.0000\n P P2 1.0 0.75 0.922973 0.591883 1.0000\n P P3 1.0 0.25 0.077027 0.408117 1.0000\n P P4 1.0 0.75 0.5898409999999998 0.093981 1.0000\n O O1 1.0 0.75 0.6703539999999999 0.9454710000000001 1.0000\n O O2 1.0 0.25 0.728206 0.8882109999999999 1.0000\n O O3 1.0 0.04331999999999999 0.265899 0.828545 1.0000\n O O4 1.0 0.45668 0.265899 0.828545 1.0000\n O O5 1.0 0.9549620000000001 0.773975 0.672444 1.0000\n O O6 1.0 0.545038 0.773975 0.672444 1.0000\n O O7 1.0 0.75 0.23729499999999998 0.608719 1.0000\n O O8 1.0 0.25 0.165218 0.5553149999999999 1.0000\n O O9 1.0 0.75 0.834782 0.44468500000000005 1.0000\n O O10 1.0 0.25 0.762705 0.391281 1.0000\n O O11 1.0 0.045038 0.226025 0.32755599999999996 1.0000\n O O12 1.0 0.454962 0.226025 0.32755599999999996 1.0000\n O O13 1.0 0.54332 0.734101 0.171455 1.0000\n O O14 1.0 0.95668 0.734101 0.171455 1.0000\n O O15 1.0 0.75 0.271794 0.111789 1.0000\n O O16 1.0 0.25 0.329646 0.054528999999999994 1.0000\n Te Te1 1.0 0.4124999999999999 0.7065241999999999 0.2946585 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fac4bcf-2ef3-45b8-b76e-6261f0452389", "mp_id": "mp-581602", "action_prompt": "Insert a Sc atom in the line between atoms at indices 0 and 3, and the inserted atom must be 7.76 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn12S12\n_chemical_formula_sum \"Zn12 S12\"\n_cell_length_a 37.83798865\n_cell_length_b 37.83798863\n_cell_length_c 37.83798932\n_cell_angle_alpha 5.84502688000007\n_cell_angle_beta 5.8450271900000885\n_cell_angle_gamma 5.845026259999922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.08333572000000004 0.08333571999999996 0.08333572000000002 1.0000\n Zn Zn2 1.0 0.5277863200000005 0.5277863199999997 0.52778632 1.0000\n Zn Zn3 1.0 0.16667368999999996 0.16667369000000004 0.16667369 1.0000\n Zn Zn4 1.0 0.3888865800000001 0.3888865799999999 0.3888865799999999 1.0000\n Zn Zn5 1.0 0.9166695100000005 0.9166695099999994 0.91666951 1.0000\n Zn Zn6 1.0 0.44445867 0.44445867 0.44445867 1.0000\n Zn Zn7 1.0 0.2777926700000001 0.27779267 0.27779267 1.0000\n Zn Zn8 1.0 0.8055501200000005 0.8055501199999994 0.80555012 1.0000\n Zn Zn9 1.0 3.9300000000000005e-06 3.93e-06 3.93e-06 1.0000\n Zn Zn10 1.0 0.6388876800000003 0.6388876799999998 0.63888768 1.0000\n Zn Zn11 1.0 0.22222869000000003 0.22222869 0.22222869 1.0000\n Zn Zn12 1.0 0.6944598500000008 0.6944598499999993 0.69445985 1.0000\n S S1 1.0 0.2986063400000001 0.29860634 0.29860634 1.0000\n S S2 1.0 0.5486223200000006 0.5486223199999994 0.54862232 1.0000\n S S3 1.0 0.2430345300000001 0.24303452999999997 0.24303453 1.0000\n S S4 1.0 0.9375115000000005 0.9375114999999998 0.9375114999999999 1.0000\n S S5 1.0 0.6596997400000005 0.6596997399999994 0.65969974 1.0000\n S S6 1.0 0.02084464 0.02084463999999999 0.020844639999999998 1.0000\n S S7 1.0 0.8263788200000005 0.8263788199999994 0.82637882 1.0000\n S S8 1.0 0.10417808 0.10417807999999999 0.10417808 1.0000\n S S9 1.0 0.40970004000000004 0.40970004 0.40970004 1.0000\n S S10 1.0 0.18748351000000005 0.18748350999999996 0.18748351 1.0000\n S S11 1.0 0.4652693199999999 0.46526932 0.46526932 1.0000\n S S12 1.0 0.7152737400000002 0.7152737399999998 0.71527374 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn12S12Sc\n_chemical_formula_sum \"Zn12 S12 Sc1\"\n_cell_length_a 37.83798865\n_cell_length_b 37.83798863\n_cell_length_c 37.83798932\n_cell_angle_alpha 5.84502688000007\n_cell_angle_beta 5.8450271900000885\n_cell_angle_gamma 5.845026259999922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.08333572000000004 0.08333571999999996 0.08333572000000002 1.0000\n Zn Zn2 1.0 0.5277863200000005 0.5277863199999997 0.52778632 1.0000\n Zn Zn3 1.0 0.16667368999999996 0.16667369000000004 0.16667369 1.0000\n Zn Zn4 1.0 0.3888865800000001 0.3888865799999999 0.3888865799999999 1.0000\n Zn Zn5 1.0 0.9166695100000005 0.9166695099999994 0.91666951 1.0000\n Zn Zn6 1.0 0.44445867 0.44445867 0.44445867 1.0000\n Zn Zn7 1.0 0.2777926700000001 0.27779267 0.27779267 1.0000\n Zn Zn8 1.0 0.8055501200000005 0.8055501199999994 0.80555012 1.0000\n Zn Zn9 1.0 3.9300000000000005e-06 3.93e-06 3.93e-06 1.0000\n Zn Zn10 1.0 0.6388876800000003 0.6388876799999998 0.63888768 1.0000\n Zn Zn11 1.0 0.22222869000000003 0.22222869 0.22222869 1.0000\n Zn Zn12 1.0 0.6944598500000008 0.6944598499999993 0.69445985 1.0000\n S S1 1.0 0.2986063400000001 0.29860634 0.29860634 1.0000\n S S2 1.0 0.5486223200000006 0.5486223199999994 0.54862232 1.0000\n S S3 1.0 0.2430345300000001 0.24303452999999997 0.24303453 1.0000\n S S4 1.0 0.9375115000000005 0.9375114999999998 0.9375114999999999 1.0000\n S S5 1.0 0.6596997400000005 0.6596997399999994 0.65969974 1.0000\n S S6 1.0 0.02084464 0.02084463999999999 0.020844639999999998 1.0000\n S S7 1.0 0.8263788200000005 0.8263788199999994 0.82637882 1.0000\n S S8 1.0 0.10417808 0.10417807999999999 0.10417808 1.0000\n S S9 1.0 0.40970004000000004 0.40970004 0.40970004 1.0000\n S S10 1.0 0.18748351000000005 0.18748350999999996 0.18748351 1.0000\n S S11 1.0 0.4652693199999999 0.46526932 0.46526932 1.0000\n S S12 1.0 0.7152737400000002 0.7152737399999998 0.71527374 1.0000\n Sc Sc1 1.0 0.1517791126400001 0.1517791126399999 0.15177911264000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "697e6bf1-c02f-495c-8302-594b765be12e", "mp_id": "mp-756136", "action_prompt": "Insert a Fl atom in the line between atoms at indices 19 and 12, and the inserted atom must be 6.27 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Pb4I16\n_chemical_formula_sum \"Ca4 Pb4 I16\"\n_cell_length_a 7.828612\n_cell_length_b 9.521077\n_cell_length_c 17.60842554\n_cell_angle_alpha 60.66186524\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.3720490000000002 0.7881079999999999 0.620237 1.0000\n Ca Ca2 1.0 0.12795100000000004 0.7881080000000001 0.12023699999999996 1.0000\n Ca Ca3 1.0 0.872049 0.21189200000000025 0.8797629999999996 1.0000\n Ca Ca4 1.0 0.6279510000000004 0.21189199999999997 0.379763 1.0000\n Pb Pb1 1.0 0.07377200000000005 0.7574940000000004 0.8641389999999997 1.0000\n Pb Pb2 1.0 0.42622800000000016 0.757494 0.364139 1.0000\n Pb Pb3 1.0 0.573772 0.2425060000000003 0.6358609999999997 1.0000\n Pb Pb4 1.0 0.9262280000000002 0.242506 0.135861 1.0000\n I I1 1.0 0.20797100000000007 0.035864999999999994 0.667418 1.0000\n I I2 1.0 0.292029 0.035865000000000084 0.16741799999999993 1.0000\n I I3 1.0 0.717555 0.9708390000000002 0.5790849999999997 1.0000\n I I4 1.0 0.7824450000000003 0.970839 0.079085 1.0000\n I I5 1.0 0.26347800000000016 0.5326080000000004 0.8057889999999996 1.0000\n I I6 1.0 0.2815230000000002 0.5361660000000003 0.5594529999999996 1.0000\n I I7 1.0 0.236522 0.5326080000000001 0.305789 1.0000\n I I8 1.0 0.781523 0.46383400000000036 0.9405469999999997 1.0000\n I I9 1.0 0.218477 0.536166 0.059453 1.0000\n I I10 1.0 0.7634780000000003 0.4673920000000001 0.694211 1.0000\n I I11 1.0 0.7184770000000004 0.463834 0.440547 1.0000\n I I12 1.0 0.736522 0.4673920000000001 0.1942109999999999 1.0000\n I I13 1.0 0.217555 0.029161000000000277 0.9209149999999997 1.0000\n I I14 1.0 0.282445 0.029161000000000138 0.4209149999999998 1.0000\n I I15 1.0 0.707971 0.964135 0.832582 1.0000\n I I16 1.0 0.7920290000000003 0.964135 0.332582 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Pb4I16Fl\n_chemical_formula_sum \"Ca4 Pb4 I16 Fl1\"\n_cell_length_a 7.828612\n_cell_length_b 9.521077\n_cell_length_c 17.60842554\n_cell_angle_alpha 60.66186524\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.3720490000000002 0.7881079999999999 0.620237 1.0000\n Ca Ca2 1.0 0.12795100000000004 0.7881080000000001 0.12023699999999996 1.0000\n Ca Ca3 1.0 0.872049 0.21189200000000025 0.8797629999999996 1.0000\n Ca Ca4 1.0 0.6279510000000004 0.21189199999999997 0.379763 1.0000\n Pb Pb1 1.0 0.07377200000000005 0.7574940000000004 0.8641389999999997 1.0000\n Pb Pb2 1.0 0.42622800000000016 0.757494 0.364139 1.0000\n Pb Pb3 1.0 0.573772 0.2425060000000003 0.6358609999999997 1.0000\n Pb Pb4 1.0 0.9262280000000002 0.242506 0.135861 1.0000\n I I1 1.0 0.20797100000000007 0.035864999999999994 0.667418 1.0000\n I I2 1.0 0.292029 0.035865000000000084 0.16741799999999993 1.0000\n I I3 1.0 0.717555 0.9708390000000002 0.5790849999999997 1.0000\n I I4 1.0 0.7824450000000003 0.970839 0.079085 1.0000\n I I5 1.0 0.26347800000000016 0.5326080000000004 0.8057889999999996 1.0000\n I I6 1.0 0.2815230000000002 0.5361660000000003 0.5594529999999996 1.0000\n I I7 1.0 0.236522 0.5326080000000001 0.305789 1.0000\n I I8 1.0 0.781523 0.46383400000000036 0.9405469999999997 1.0000\n I I9 1.0 0.218477 0.536166 0.059453 1.0000\n I I10 1.0 0.7634780000000003 0.4673920000000001 0.694211 1.0000\n I I11 1.0 0.7184770000000004 0.463834 0.440547 1.0000\n I I12 1.0 0.736522 0.4673920000000001 0.1942109999999999 1.0000\n I I13 1.0 0.217555 0.029161000000000277 0.9209149999999997 1.0000\n I I14 1.0 0.282445 0.029161000000000138 0.4209149999999998 1.0000\n I I15 1.0 0.707971 0.964135 0.832582 1.0000\n I I16 1.0 0.7920290000000003 0.964135 0.332582 1.0000\n Fl Fl1 1.0 0.48297041600000007 0.5023477760000002 0.5220168079999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59b1060d-051b-4c92-9a27-9e38464ae0c8", "mp_id": "mp-1216973", "action_prompt": "Insert a Fr atom in the line between atoms at indices 24 and 35, and the inserted atom must be 4.21 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm14Mg6Ge16\n_chemical_formula_sum \"Tm14 Mg6 Ge16\"\n_cell_length_a 7.088886\n_cell_length_b 7.702611\n_cell_length_c 14.32700303\n_cell_angle_alpha 89.99647275\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.507294 0.933623 0.844437 1.0000\n Tm Tm2 1.0 0.007294000000000003 0.06637699999999999 0.155563 1.0000\n Tm Tm3 1.0 0.491013 0.567461 0.34414700000000015 1.0000\n Tm Tm4 1.0 0.9910130000000003 0.432539 0.655853 1.0000\n Tm Tm5 1.0 0.4925370000000001 0.566677 0.6563900000000003 1.0000\n Tm Tm6 1.0 0.9925370000000003 0.433323 0.3436100000000001 1.0000\n Tm Tm7 1.0 0.508056 0.9335109999999996 0.1551440000000001 1.0000\n Tm Tm8 1.0 0.008056 0.066489 0.844856 1.0000\n Tm Tm9 1.0 0.33048700000000003 0.073463 0.37595100000000015 1.0000\n Tm Tm10 1.0 0.8304870000000003 0.926537 0.624049 1.0000\n Tm Tm11 1.0 0.331804 0.07435299999999996 0.623811 1.0000\n Tm Tm12 1.0 0.8318040000000001 0.9256469999999997 0.376189 1.0000\n Tm Tm13 1.0 0.668718 0.42866499999999985 0.122038 1.0000\n Tm Tm14 1.0 0.168718 0.5713349999999997 0.877962 1.0000\n Mg Mg1 1.0 0.8398620000000001 0.763909 0.000299 1.0000\n Mg Mg2 1.0 0.339862 0.2360909999999999 0.999701 1.0000\n Mg Mg3 1.0 0.16168 0.7349649999999998 0.4998840000000001 1.0000\n Mg Mg4 1.0 0.66168 0.265035 0.500116 1.0000\n Mg Mg5 1.0 0.6697590000000003 0.426508 0.87502 1.0000\n Mg Mg6 1.0 0.16975900000000002 0.573492 0.12498 1.0000\n Ge Ge1 1.0 0.7114680000000003 0.110444 0.000262 1.0000\n Ge Ge2 1.0 0.211468 0.8895559999999997 0.999738 1.0000\n Ge Ge3 1.0 0.289808 0.389524 0.500135 1.0000\n Ge Ge4 1.0 0.789808 0.610476 0.499865 1.0000\n Ge Ge5 1.0 0.671108 0.217281 0.7141900000000002 1.0000\n Ge Ge6 1.0 0.171108 0.782719 0.2858100000000001 1.0000\n Ge Ge7 1.0 0.32729400000000014 0.285889 0.212107 1.0000\n Ge Ge8 1.0 0.827294 0.714111 0.787893 1.0000\n Ge Ge9 1.0 0.3294040000000001 0.285073 0.786715 1.0000\n Ge Ge10 1.0 0.8294040000000004 0.714927 0.213285 1.0000\n Ge Ge11 1.0 0.6724840000000002 0.215689 0.28621 1.0000\n Ge Ge12 1.0 0.17248400000000005 0.7843109999999996 0.71379 1.0000\n Ge Ge13 1.0 0.4724730000000001 0.655532 0.000284 1.0000\n Ge Ge14 1.0 0.972473 0.344468 0.9997160000000004 1.0000\n Ge Ge15 1.0 0.524752 0.842728 0.500373 1.0000\n Ge Ge16 1.0 0.024752 0.157272 0.49962700000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm14Mg6Ge16Fr\n_chemical_formula_sum \"Tm14 Mg6 Ge16 Fr1\"\n_cell_length_a 7.088886\n_cell_length_b 7.702611\n_cell_length_c 14.32700303\n_cell_angle_alpha 89.99647275\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.507294 0.933623 0.844437 1.0000\n Tm Tm2 1.0 0.007294000000000003 0.06637699999999999 0.155563 1.0000\n Tm Tm3 1.0 0.491013 0.567461 0.34414700000000015 1.0000\n Tm Tm4 1.0 0.9910130000000003 0.432539 0.655853 1.0000\n Tm Tm5 1.0 0.4925370000000001 0.566677 0.6563900000000003 1.0000\n Tm Tm6 1.0 0.9925370000000003 0.433323 0.3436100000000001 1.0000\n Tm Tm7 1.0 0.508056 0.9335109999999996 0.1551440000000001 1.0000\n Tm Tm8 1.0 0.008056 0.066489 0.844856 1.0000\n Tm Tm9 1.0 0.33048700000000003 0.073463 0.37595100000000015 1.0000\n Tm Tm10 1.0 0.8304870000000003 0.926537 0.624049 1.0000\n Tm Tm11 1.0 0.331804 0.07435299999999996 0.623811 1.0000\n Tm Tm12 1.0 0.8318040000000001 0.9256469999999997 0.376189 1.0000\n Tm Tm13 1.0 0.668718 0.42866499999999985 0.122038 1.0000\n Tm Tm14 1.0 0.168718 0.5713349999999997 0.877962 1.0000\n Mg Mg1 1.0 0.8398620000000001 0.763909 0.000299 1.0000\n Mg Mg2 1.0 0.339862 0.2360909999999999 0.999701 1.0000\n Mg Mg3 1.0 0.16168 0.7349649999999998 0.4998840000000001 1.0000\n Mg Mg4 1.0 0.66168 0.265035 0.500116 1.0000\n Mg Mg5 1.0 0.6697590000000003 0.426508 0.87502 1.0000\n Mg Mg6 1.0 0.16975900000000002 0.573492 0.12498 1.0000\n Ge Ge1 1.0 0.7114680000000003 0.110444 0.000262 1.0000\n Ge Ge2 1.0 0.211468 0.8895559999999997 0.999738 1.0000\n Ge Ge3 1.0 0.289808 0.389524 0.500135 1.0000\n Ge Ge4 1.0 0.789808 0.610476 0.499865 1.0000\n Ge Ge5 1.0 0.671108 0.217281 0.7141900000000002 1.0000\n Ge Ge6 1.0 0.171108 0.782719 0.2858100000000001 1.0000\n Ge Ge7 1.0 0.32729400000000014 0.285889 0.212107 1.0000\n Ge Ge8 1.0 0.827294 0.714111 0.787893 1.0000\n Ge Ge9 1.0 0.3294040000000001 0.285073 0.786715 1.0000\n Ge Ge10 1.0 0.8294040000000004 0.714927 0.213285 1.0000\n Ge Ge11 1.0 0.6724840000000002 0.215689 0.28621 1.0000\n Ge Ge12 1.0 0.17248400000000005 0.7843109999999996 0.71379 1.0000\n Ge Ge13 1.0 0.4724730000000001 0.655532 0.000284 1.0000\n Ge Ge14 1.0 0.972473 0.344468 0.9997160000000004 1.0000\n Ge Ge15 1.0 0.524752 0.842728 0.500373 1.0000\n Ge Ge16 1.0 0.024752 0.157272 0.49962700000000015 1.0000\n Fr Fr1 1.0 0.179231084 0.171614151 0.5509075570000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce489bde-571c-4be5-8fea-28922ef89953", "mp_id": "mp-1195679", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 29, and the inserted atom must be 0.37 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30\n_chemical_formula_sum \"Cs4 Th2 Si12 O30\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30Pd\n_chemical_formula_sum \"Cs4 Th2 Si12 O30 Pd1\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n Pd Pd1 1.0 0.8638662834 0.72773189041 0.21757808409000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b65184c-ae7b-42a8-b2e1-0559a6603835", "mp_id": "mp-2232113", "action_prompt": "Insert a Po atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.69 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe4Hg2O8\n_chemical_formula_sum \"Mg1 Fe4 Hg2 O8\"\n_cell_length_a 6.22845674\n_cell_length_b 6.557384129999999\n_cell_length_c 6.557384130000001\n_cell_angle_alpha 58.85205474\n_cell_angle_beta 61.64590332\n_cell_angle_gamma 61.64590332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.899935 0.350065 0.350065 1.0000\n Fe Fe1 1.0 0.503463 0.48724999999999996 0.005823000000000001 1.0000\n Fe Fe2 1.0 0.503463 0.005822999999999981 0.48725000000000007 1.0000\n Fe Fe3 1.0 0.9829590000000001 0.546534 0.546534 1.0000\n Fe Fe4 1.0 0.423973 0.546534 0.546534 1.0000\n Hg Hg1 1.0 0.20071900000000004 0.049280999999999985 0.049281000000000005 1.0000\n Hg Hg2 1.0 0.8477560000000001 0.9022439999999999 0.902244 1.0000\n O O1 1.0 0.28197699999999987 0.242341 0.242341 1.0000\n O O2 1.0 0.7333399999999999 0.242341 0.242341 1.0000\n O O3 1.0 0.28888700000000006 0.66113 0.261096 1.0000\n O O4 1.0 0.28888699999999995 0.2610959999999999 0.66113 1.0000\n O O5 1.0 0.723377 0.730384 0.322863 1.0000\n O O6 1.0 0.723377 0.32286300000000007 0.730384 1.0000\n O O7 1.0 0.705561 0.75314 0.75314 1.0000\n O O8 1.0 0.28816 0.75314 0.75314 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe4Hg2O8Po\n_chemical_formula_sum \"Mg1 Fe4 Hg2 O8 Po1\"\n_cell_length_a 6.22845674\n_cell_length_b 6.557384129999999\n_cell_length_c 6.557384130000001\n_cell_angle_alpha 58.85205474\n_cell_angle_beta 61.64590332\n_cell_angle_gamma 61.64590332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.899935 0.350065 0.350065 1.0000\n Fe Fe1 1.0 0.503463 0.48724999999999996 0.005823000000000001 1.0000\n Fe Fe2 1.0 0.503463 0.005822999999999981 0.48725000000000007 1.0000\n Fe Fe3 1.0 0.9829590000000001 0.546534 0.546534 1.0000\n Fe Fe4 1.0 0.423973 0.546534 0.546534 1.0000\n Hg Hg1 1.0 0.20071900000000004 0.049280999999999985 0.049281000000000005 1.0000\n Hg Hg2 1.0 0.8477560000000001 0.9022439999999999 0.902244 1.0000\n O O1 1.0 0.28197699999999987 0.242341 0.242341 1.0000\n O O2 1.0 0.7333399999999999 0.242341 0.242341 1.0000\n O O3 1.0 0.28888700000000006 0.66113 0.261096 1.0000\n O O4 1.0 0.28888699999999995 0.2610959999999999 0.66113 1.0000\n O O5 1.0 0.723377 0.730384 0.322863 1.0000\n O O6 1.0 0.723377 0.32286300000000007 0.730384 1.0000\n O O7 1.0 0.705561 0.75314 0.75314 1.0000\n O O8 1.0 0.28816 0.75314 0.75314 1.0000\n Po Po1 1.0 0.580356896 0.512751995 0.303534213 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68266fcc-640f-47fc-9dd8-a5507554c764", "mp_id": "mp-17235", "action_prompt": "Insert a Fm atom in the line between atoms at indices 20 and 14, and the inserted atom must be 5.44 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm8Si8O28\n_chemical_formula_sum \"Sm8 Si8 O28\"\n_cell_length_a 5.40274745\n_cell_length_b 8.5571296\n_cell_length_c 12.89311893\n_cell_angle_alpha 90.5950217\n_cell_angle_beta 91.38861791\n_cell_angle_gamma 92.56657233\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25965562999999997 0.8955143 0.08637797 1.0000\n Sm Sm2 1.0 0.7403443699999999 0.10448570000000001 0.9136220300000002 1.0000\n Sm Sm3 1.0 0.7643184299999999 0.70459393 0.26380784 1.0000\n Sm Sm4 1.0 0.23568157 0.29540607 0.7361921600000001 1.0000\n Sm Sm5 1.0 0.75367986 0.5973619499999997 0.59243897 1.0000\n Sm Sm6 1.0 0.24632014000000002 0.40263804999999997 0.4075610300000001 1.0000\n Sm Sm7 1.0 0.22739967999999994 0.8237877 0.76841157 1.0000\n Sm Sm8 1.0 0.77260032 0.17621229999999993 0.23158843 1.0000\n Si Si1 1.0 0.7828950399999998 0.49438931999999997 0.82130061 1.0000\n Si Si2 1.0 0.21710495999999999 0.50561068 0.17869939 1.0000\n Si Si3 1.0 0.20911383 0.7562837799999996 0.48138638 1.0000\n Si Si4 1.0 0.7908861699999998 0.24371621999999998 0.51861362 1.0000\n Si Si5 1.0 0.70749759 0.75366749 0.9730334 1.0000\n Si Si6 1.0 0.29250241 0.24633250999999998 0.0269666 1.0000\n Si Si7 1.0 0.29035598 0.003016829999999998 0.32010794 1.0000\n Si Si8 1.0 0.7096440199999999 0.99698317 0.67989206 1.0000\n O O1 1.0 0.70692533 0.5765700799999998 0.9290925200000002 1.0000\n O O2 1.0 0.29307467 0.42342991999999985 0.07090748 1.0000\n O O3 1.0 0.9644495099999999 0.8512363 0.94684012 1.0000\n O O4 1.0 0.03555048999999998 0.1487637 0.05315988 1.0000\n O O5 1.0 0.54666485 0.48652081999999996 0.74009931 1.0000\n O O6 1.0 0.45333514999999996 0.5134791799999997 0.25990069 1.0000\n O O7 1.0 0.4552339799999999 0.65650778 0.47004146 1.0000\n O O8 1.0 0.54476602 0.34349222 0.52995854 1.0000\n O O9 1.0 0.24363218 0.9308612999999997 0.4338231 1.0000\n O O10 1.0 0.7563678199999999 0.0691387 0.5661769 1.0000\n O O11 1.0 0.10988268999999998 0.76933003 0.59774687 1.0000\n O O12 1.0 0.8901173099999999 0.23066997 0.40225313 1.0000\n O O13 1.0 0.88831652 0.3238645199999999 0.8413769500000001 1.0000\n O O14 1.0 0.11168348 0.67613548 0.15862305 1.0000\n O O15 1.0 0.63593199 0.75963759 0.09340063000000003 1.0000\n O O16 1.0 0.36406801 0.24036241 0.90659937 1.0000\n O O17 1.0 0.0083566 0.35395813 0.58085475 1.0000\n O O18 1.0 0.9916433999999998 0.64604187 0.41914525000000014 1.0000\n O O19 1.0 0.51260954 0.14241856 0.08055058 1.0000\n O O20 1.0 0.48739045999999997 0.85758144 0.91944942 1.0000\n O O21 1.0 0.48846971 0.08244994999999998 0.73920665 1.0000\n O O22 1.0 0.51153029 0.9175500499999997 0.26079335 1.0000\n O O23 1.0 0.61779482 0.8147543899999997 0.67995794 1.0000\n O O24 1.0 0.3822051799999999 0.18524561 0.3200420600000001 1.0000\n O O25 1.0 0.9609237699999997 0.030246709999999996 0.7530116100000002 1.0000\n O O26 1.0 0.03907623 0.96975329 0.24698839 1.0000\n O O27 1.0 0.9932613099999998 0.41234343 0.23700288 1.0000\n O O28 1.0 0.006738690000000007 0.58765657 0.7629971200000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm8Si8O28Fm\n_chemical_formula_sum \"Sm8 Si8 O28 Fm1\"\n_cell_length_a 5.40274745\n_cell_length_b 8.5571296\n_cell_length_c 12.89311893\n_cell_angle_alpha 90.5950217\n_cell_angle_beta 91.38861791\n_cell_angle_gamma 92.56657233\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25965562999999997 0.8955143 0.08637797 1.0000\n Sm Sm2 1.0 0.7403443699999999 0.10448570000000001 0.9136220300000002 1.0000\n Sm Sm3 1.0 0.7643184299999999 0.70459393 0.26380784 1.0000\n Sm Sm4 1.0 0.23568157 0.29540607 0.7361921600000001 1.0000\n Sm Sm5 1.0 0.75367986 0.5973619499999997 0.59243897 1.0000\n Sm Sm6 1.0 0.24632014000000002 0.40263804999999997 0.4075610300000001 1.0000\n Sm Sm7 1.0 0.22739967999999994 0.8237877 0.76841157 1.0000\n Sm Sm8 1.0 0.77260032 0.17621229999999993 0.23158843 1.0000\n Si Si1 1.0 0.7828950399999998 0.49438931999999997 0.82130061 1.0000\n Si Si2 1.0 0.21710495999999999 0.50561068 0.17869939 1.0000\n Si Si3 1.0 0.20911383 0.7562837799999996 0.48138638 1.0000\n Si Si4 1.0 0.7908861699999998 0.24371621999999998 0.51861362 1.0000\n Si Si5 1.0 0.70749759 0.75366749 0.9730334 1.0000\n Si Si6 1.0 0.29250241 0.24633250999999998 0.0269666 1.0000\n Si Si7 1.0 0.29035598 0.003016829999999998 0.32010794 1.0000\n Si Si8 1.0 0.7096440199999999 0.99698317 0.67989206 1.0000\n O O1 1.0 0.70692533 0.5765700799999998 0.9290925200000002 1.0000\n O O2 1.0 0.29307467 0.42342991999999985 0.07090748 1.0000\n O O3 1.0 0.9644495099999999 0.8512363 0.94684012 1.0000\n O O4 1.0 0.03555048999999998 0.1487637 0.05315988 1.0000\n O O5 1.0 0.54666485 0.48652081999999996 0.74009931 1.0000\n O O6 1.0 0.45333514999999996 0.5134791799999997 0.25990069 1.0000\n O O7 1.0 0.4552339799999999 0.65650778 0.47004146 1.0000\n O O8 1.0 0.54476602 0.34349222 0.52995854 1.0000\n O O9 1.0 0.24363218 0.9308612999999997 0.4338231 1.0000\n O O10 1.0 0.7563678199999999 0.0691387 0.5661769 1.0000\n O O11 1.0 0.10988268999999998 0.76933003 0.59774687 1.0000\n O O12 1.0 0.8901173099999999 0.23066997 0.40225313 1.0000\n O O13 1.0 0.88831652 0.3238645199999999 0.8413769500000001 1.0000\n O O14 1.0 0.11168348 0.67613548 0.15862305 1.0000\n O O15 1.0 0.63593199 0.75963759 0.09340063000000003 1.0000\n O O16 1.0 0.36406801 0.24036241 0.90659937 1.0000\n O O17 1.0 0.0083566 0.35395813 0.58085475 1.0000\n O O18 1.0 0.9916433999999998 0.64604187 0.41914525000000014 1.0000\n O O19 1.0 0.51260954 0.14241856 0.08055058 1.0000\n O O20 1.0 0.48739045999999997 0.85758144 0.91944942 1.0000\n O O21 1.0 0.48846971 0.08244994999999998 0.73920665 1.0000\n O O22 1.0 0.51153029 0.9175500499999997 0.26079335 1.0000\n O O23 1.0 0.61779482 0.8147543899999997 0.67995794 1.0000\n O O24 1.0 0.3822051799999999 0.18524561 0.3200420600000001 1.0000\n O O25 1.0 0.9609237699999997 0.030246709999999996 0.7530116100000002 1.0000\n O O26 1.0 0.03907623 0.96975329 0.24698839 1.0000\n O O27 1.0 0.9932613099999998 0.41234343 0.23700288 1.0000\n O O28 1.0 0.006738690000000007 0.58765657 0.7629971200000002 1.0000\n Fm Fm1 1.0 0.34315560722 0.10261865194000001 0.40662616222 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18d2b275-41fc-4bb7-ae70-6c120d675aaa", "mp_id": "mp-1247179", "action_prompt": "Insert a Np atom in the line between atoms at indices 4 and 36, and the inserted atom must be 7.07 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12In32N36\n_chemical_formula_sum \"Mn12 In32 N36\"\n_cell_length_a 7.14848932\n_cell_length_b 11.41523106\n_cell_length_c 18.08871383\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.29965589\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49979681000000004 0.11546715 0.7767211400000004 1.0000\n Mn Mn2 1.0 0.50020319 0.61546715 0.72327886 1.0000\n Mn Mn3 1.0 0.50020319 0.88453285 0.22327886 1.0000\n Mn Mn4 1.0 0.4997968099999998 0.3845328499999999 0.27672114 1.0000\n Mn Mn5 1.0 0.8040988099999999 0.87708368 0.57540905 1.0000\n Mn Mn6 1.0 0.19590118999999998 0.37708368 0.92459095 1.0000\n Mn Mn7 1.0 0.19590118999999986 0.12291632 0.42459095 1.0000\n Mn Mn8 1.0 0.8040988099999998 0.62291632 0.07540905 1.0000\n Mn Mn9 1.0 0.8521133999999997 0.28190174 0.59177285 1.0000\n Mn Mn10 1.0 0.14788660000000023 0.78190174 0.9082271500000003 1.0000\n Mn Mn11 1.0 0.1478866 0.71809826 0.40822715 1.0000\n Mn Mn12 1.0 0.8521133999999997 0.21809826 0.09177285 1.0000\n In In1 1.0 0.4291859700000001 0.95853758 0.06591816 1.0000\n In In2 1.0 0.57081403 0.45853757999999994 0.43408184 1.0000\n In In3 1.0 0.57081403 0.04146242 0.93408184 1.0000\n In In4 1.0 0.4291859700000001 0.54146242 0.56591816 1.0000\n In In5 1.0 0.5284559999999997 0.11293384 0.60651395 1.0000\n In In6 1.0 0.47154400000000013 0.61293384 0.8934860500000004 1.0000\n In In7 1.0 0.47154399999999974 0.8870661600000002 0.39348605 1.0000\n In In8 1.0 0.528456 0.38706615999999994 0.10651395000000001 1.0000\n In In9 1.0 0.74815956 0.87291338 0.73350305 1.0000\n In In10 1.0 0.25184043999999994 0.37291338 0.76649695 1.0000\n In In11 1.0 0.25184043999999994 0.12708662 0.26649695 1.0000\n In In12 1.0 0.74815956 0.62708662 0.23350305 1.0000\n In In13 1.0 0.7387366799999998 0.36112343 0.74679806 1.0000\n In In14 1.0 0.26126332 0.86112343 0.75320194 1.0000\n In In15 1.0 0.26126332 0.63887657 0.25320194 1.0000\n In In16 1.0 0.7387366799999998 0.13887657 0.24679806 1.0000\n In In17 1.0 0.7041989899999999 0.35007762 0.91924635 1.0000\n In In18 1.0 0.2958010099999998 0.85007762 0.58075365 1.0000\n In In19 1.0 0.2958010099999998 0.64992238 0.08075365 1.0000\n In In20 1.0 0.7041989899999999 0.14992238 0.41924635 1.0000\n In In21 1.0 0.061949950000000004 0.10726552 0.82950102 1.0000\n In In22 1.0 0.9380500499999999 0.60726552 0.6704989800000003 1.0000\n In In23 1.0 0.9380500499999994 0.8927344799999999 0.17049898 1.0000\n In In24 1.0 0.06194994999999991 0.39273448 0.32950102 1.0000\n In In25 1.0 0.04576742999999992 0.07000049 0.6026563500000001 1.0000\n In In26 1.0 0.9542325699999996 0.57000049 0.89734365 1.0000\n In In27 1.0 0.9542325699999998 0.9299995099999999 0.39734365000000016 1.0000\n In In28 1.0 0.045767430000000026 0.42999951 0.10265635000000004 1.0000\n In In29 1.0 0.13266467999999998 0.34802523 0.51973034 1.0000\n In In30 1.0 0.86733532 0.84802523 0.98026966 1.0000\n In In31 1.0 0.86733532 0.65197477 0.48026966 1.0000\n In In32 1.0 0.13266467999999998 0.15197477 0.01973034 1.0000\n N N1 1.0 0.6632379299999999 0.28843681 0.62854017 1.0000\n N N2 1.0 0.33676206999999986 0.78843681 0.87145983 1.0000\n N N3 1.0 0.3367620699999998 0.7115631899999999 0.37145983 1.0000\n N N4 1.0 0.6632379299999999 0.21156318999999998 0.12854017 1.0000\n N N5 1.0 0.5288135800000002 0.27023673 0.7928210700000003 1.0000\n N N6 1.0 0.47118642 0.77023673 0.70717893 1.0000\n N N7 1.0 0.47118641999999983 0.72976327 0.20717893 1.0000\n N N8 1.0 0.5288135799999997 0.22976327 0.29282107 1.0000\n N N9 1.0 0.7900364199999999 0.18851470999999997 0.9896208300000001 1.0000\n N N10 1.0 0.20996358 0.68851471 0.51037917 1.0000\n N N11 1.0 0.20996357999999993 0.81148529 0.010379170000000004 1.0000\n N N12 1.0 0.7900364199999999 0.31148529 0.48962083000000006 1.0000\n N N13 1.0 0.58131607 0.93211989 0.57665045 1.0000\n N N14 1.0 0.4186839300000002 0.43211989000000006 0.9233495500000003 1.0000\n N N15 1.0 0.4186839299999998 0.06788011 0.42334955 1.0000\n N N16 1.0 0.58131607 0.56788011 0.07665045000000004 1.0000\n N N17 1.0 0.67273531 0.05922596 0.74070804 1.0000\n N N18 1.0 0.32726469 0.55922596 0.75929196 1.0000\n N N19 1.0 0.3272646899999999 0.94077404 0.25929196 1.0000\n N N20 1.0 0.67273531 0.44077404 0.24070804 1.0000\n N N21 1.0 0.08762139999999996 0.32589969 0.64226595 1.0000\n N N22 1.0 0.9123785999999998 0.82589969 0.8577340500000001 1.0000\n N N23 1.0 0.9123785999999999 0.67410031 0.3577340500000002 1.0000\n N N24 1.0 0.08762139999999999 0.17410031 0.14226595 1.0000\n N N25 1.0 0.04745344000000003 0.31000949 0.82456141 1.0000\n N N26 1.0 0.9525465600000002 0.81000949 0.6754385900000003 1.0000\n N N27 1.0 0.95254656 0.68999051 0.17543859000000006 1.0000\n N N28 1.0 0.04745344000000018 0.18999051 0.32456141000000016 1.0000\n N N29 1.0 0.20833133 0.14981548 0.52514097 1.0000\n N N30 1.0 0.7916686699999999 0.64981548 0.97485903 1.0000\n N N31 1.0 0.7916686699999999 0.8501845199999999 0.47485903 1.0000\n N N32 1.0 0.20833132999999995 0.35018452 0.025140970000000002 1.0000\n N N33 1.0 0.26023606999999993 0.05506885 0.7350382500000001 1.0000\n N N34 1.0 0.7397639299999997 0.55506885 0.76496175 1.0000\n N N35 1.0 0.7397639299999997 0.94493115 0.26496175 1.0000\n N N36 1.0 0.26023607 0.44493115 0.23503825 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12In32N36Np\n_chemical_formula_sum \"Mn12 In32 N36 Np1\"\n_cell_length_a 7.14848932\n_cell_length_b 11.41523106\n_cell_length_c 18.08871383\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.29965589\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49979681000000004 0.11546715 0.7767211400000004 1.0000\n Mn Mn2 1.0 0.50020319 0.61546715 0.72327886 1.0000\n Mn Mn3 1.0 0.50020319 0.88453285 0.22327886 1.0000\n Mn Mn4 1.0 0.4997968099999998 0.3845328499999999 0.27672114 1.0000\n Mn Mn5 1.0 0.8040988099999999 0.87708368 0.57540905 1.0000\n Mn Mn6 1.0 0.19590118999999998 0.37708368 0.92459095 1.0000\n Mn Mn7 1.0 0.19590118999999986 0.12291632 0.42459095 1.0000\n Mn Mn8 1.0 0.8040988099999998 0.62291632 0.07540905 1.0000\n Mn Mn9 1.0 0.8521133999999997 0.28190174 0.59177285 1.0000\n Mn Mn10 1.0 0.14788660000000023 0.78190174 0.9082271500000003 1.0000\n Mn Mn11 1.0 0.1478866 0.71809826 0.40822715 1.0000\n Mn Mn12 1.0 0.8521133999999997 0.21809826 0.09177285 1.0000\n In In1 1.0 0.4291859700000001 0.95853758 0.06591816 1.0000\n In In2 1.0 0.57081403 0.45853757999999994 0.43408184 1.0000\n In In3 1.0 0.57081403 0.04146242 0.93408184 1.0000\n In In4 1.0 0.4291859700000001 0.54146242 0.56591816 1.0000\n In In5 1.0 0.5284559999999997 0.11293384 0.60651395 1.0000\n In In6 1.0 0.47154400000000013 0.61293384 0.8934860500000004 1.0000\n In In7 1.0 0.47154399999999974 0.8870661600000002 0.39348605 1.0000\n In In8 1.0 0.528456 0.38706615999999994 0.10651395000000001 1.0000\n In In9 1.0 0.74815956 0.87291338 0.73350305 1.0000\n In In10 1.0 0.25184043999999994 0.37291338 0.76649695 1.0000\n In In11 1.0 0.25184043999999994 0.12708662 0.26649695 1.0000\n In In12 1.0 0.74815956 0.62708662 0.23350305 1.0000\n In In13 1.0 0.7387366799999998 0.36112343 0.74679806 1.0000\n In In14 1.0 0.26126332 0.86112343 0.75320194 1.0000\n In In15 1.0 0.26126332 0.63887657 0.25320194 1.0000\n In In16 1.0 0.7387366799999998 0.13887657 0.24679806 1.0000\n In In17 1.0 0.7041989899999999 0.35007762 0.91924635 1.0000\n In In18 1.0 0.2958010099999998 0.85007762 0.58075365 1.0000\n In In19 1.0 0.2958010099999998 0.64992238 0.08075365 1.0000\n In In20 1.0 0.7041989899999999 0.14992238 0.41924635 1.0000\n In In21 1.0 0.061949950000000004 0.10726552 0.82950102 1.0000\n In In22 1.0 0.9380500499999999 0.60726552 0.6704989800000003 1.0000\n In In23 1.0 0.9380500499999994 0.8927344799999999 0.17049898 1.0000\n In In24 1.0 0.06194994999999991 0.39273448 0.32950102 1.0000\n In In25 1.0 0.04576742999999992 0.07000049 0.6026563500000001 1.0000\n In In26 1.0 0.9542325699999996 0.57000049 0.89734365 1.0000\n In In27 1.0 0.9542325699999998 0.9299995099999999 0.39734365000000016 1.0000\n In In28 1.0 0.045767430000000026 0.42999951 0.10265635000000004 1.0000\n In In29 1.0 0.13266467999999998 0.34802523 0.51973034 1.0000\n In In30 1.0 0.86733532 0.84802523 0.98026966 1.0000\n In In31 1.0 0.86733532 0.65197477 0.48026966 1.0000\n In In32 1.0 0.13266467999999998 0.15197477 0.01973034 1.0000\n N N1 1.0 0.6632379299999999 0.28843681 0.62854017 1.0000\n N N2 1.0 0.33676206999999986 0.78843681 0.87145983 1.0000\n N N3 1.0 0.3367620699999998 0.7115631899999999 0.37145983 1.0000\n N N4 1.0 0.6632379299999999 0.21156318999999998 0.12854017 1.0000\n N N5 1.0 0.5288135800000002 0.27023673 0.7928210700000003 1.0000\n N N6 1.0 0.47118642 0.77023673 0.70717893 1.0000\n N N7 1.0 0.47118641999999983 0.72976327 0.20717893 1.0000\n N N8 1.0 0.5288135799999997 0.22976327 0.29282107 1.0000\n N N9 1.0 0.7900364199999999 0.18851470999999997 0.9896208300000001 1.0000\n N N10 1.0 0.20996358 0.68851471 0.51037917 1.0000\n N N11 1.0 0.20996357999999993 0.81148529 0.010379170000000004 1.0000\n N N12 1.0 0.7900364199999999 0.31148529 0.48962083000000006 1.0000\n N N13 1.0 0.58131607 0.93211989 0.57665045 1.0000\n N N14 1.0 0.4186839300000002 0.43211989000000006 0.9233495500000003 1.0000\n N N15 1.0 0.4186839299999998 0.06788011 0.42334955 1.0000\n N N16 1.0 0.58131607 0.56788011 0.07665045000000004 1.0000\n N N17 1.0 0.67273531 0.05922596 0.74070804 1.0000\n N N18 1.0 0.32726469 0.55922596 0.75929196 1.0000\n N N19 1.0 0.3272646899999999 0.94077404 0.25929196 1.0000\n N N20 1.0 0.67273531 0.44077404 0.24070804 1.0000\n N N21 1.0 0.08762139999999996 0.32589969 0.64226595 1.0000\n N N22 1.0 0.9123785999999998 0.82589969 0.8577340500000001 1.0000\n N N23 1.0 0.9123785999999999 0.67410031 0.3577340500000002 1.0000\n N N24 1.0 0.08762139999999999 0.17410031 0.14226595 1.0000\n N N25 1.0 0.04745344000000003 0.31000949 0.82456141 1.0000\n N N26 1.0 0.9525465600000002 0.81000949 0.6754385900000003 1.0000\n N N27 1.0 0.95254656 0.68999051 0.17543859000000006 1.0000\n N N28 1.0 0.04745344000000018 0.18999051 0.32456141000000016 1.0000\n N N29 1.0 0.20833133 0.14981548 0.52514097 1.0000\n N N30 1.0 0.7916686699999999 0.64981548 0.97485903 1.0000\n N N31 1.0 0.7916686699999999 0.8501845199999999 0.47485903 1.0000\n N N32 1.0 0.20833132999999995 0.35018452 0.025140970000000002 1.0000\n N N33 1.0 0.26023606999999993 0.05506885 0.7350382500000001 1.0000\n N N34 1.0 0.7397639299999997 0.55506885 0.76496175 1.0000\n N N35 1.0 0.7397639299999997 0.94493115 0.26496175 1.0000\n N N36 1.0 0.26023607 0.44493115 0.23503825 1.0000\n Np Np1 1.0 0.3073917561 0.34844419055000003 0.5932560315000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6104b53-a8cf-4166-a094-1563f7e7f8ea", "mp_id": "mp-721246", "action_prompt": "Insert a Hf atom in the line between atoms at indices 12 and 29, and the inserted atom must be 3.05 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr12Co2C4N14\n_chemical_formula_sum \"Sr12 Co2 C4 N14\"\n_cell_length_a 3.869881\n_cell_length_b 9.893229\n_cell_length_c 14.690993\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.060132 0.428453 0.889684 1.0000\n Sr Sr2 1.0 0.060132 0.571547 0.110316 1.0000\n Sr Sr3 1.0 0.939868 0.9284530000000001 0.610316 1.0000\n Sr Sr4 1.0 0.939868 0.071547 0.389684 1.0000\n Sr Sr5 1.0 0.493837 0.09498 0.836031 1.0000\n Sr Sr6 1.0 0.493837 0.9050200000000002 0.163969 1.0000\n Sr Sr7 1.0 0.506163 0.59498 0.663969 1.0000\n Sr Sr8 1.0 0.506163 0.40501999999999994 0.336031 1.0000\n Sr Sr9 1.0 0.440844 0.246311 0.5580870000000001 1.0000\n Sr Sr10 1.0 0.440844 0.753689 0.441913 1.0000\n Sr Sr11 1.0 0.559156 0.746311 0.941913 1.0000\n Sr Sr12 1.0 0.559156 0.253689 0.058087 1.0000\n Co Co1 1.0 0.976609 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.02339100000000001 0.0 0.0 1.0000\n C C1 1.0 0.816333 0.272139 0.720492 1.0000\n C C2 1.0 0.816333 0.727861 0.2795080000000001 1.0000\n C C3 1.0 0.183667 0.772139 0.779508 1.0000\n C C4 1.0 0.183667 0.227861 0.220492 1.0000\n N N1 1.0 0.5641720000000003 0.49999999999999994 0.0 1.0000\n N N2 1.0 0.43582800000000016 0.0 0.49999999999999994 1.0000\n N N3 1.0 0.028648 0.166635 0.946478 1.0000\n N N4 1.0 0.028648 0.8333650000000001 0.053522 1.0000\n N N5 1.0 0.9713520000000003 0.666635 0.553522 1.0000\n N N6 1.0 0.9713520000000003 0.333365 0.446478 1.0000\n N N7 1.0 0.9695640000000002 0.16882500000000003 0.693723 1.0000\n N N8 1.0 0.9695640000000002 0.831175 0.30627700000000013 1.0000\n N N9 1.0 0.03043600000000001 0.668825 0.806277 1.0000\n N N10 1.0 0.03043600000000001 0.331175 0.1937230000000001 1.0000\n N N11 1.0 0.634779 0.366306 0.748755 1.0000\n N N12 1.0 0.634779 0.633694 0.251245 1.0000\n N N13 1.0 0.365221 0.8663059999999999 0.751245 1.0000\n N N14 1.0 0.365221 0.133694 0.248755 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr12Co2C4N14Hf\n_chemical_formula_sum \"Sr12 Co2 C4 N14 Hf1\"\n_cell_length_a 3.869881\n_cell_length_b 9.893229\n_cell_length_c 14.690993\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.060132 0.428453 0.889684 1.0000\n Sr Sr2 1.0 0.060132 0.571547 0.110316 1.0000\n Sr Sr3 1.0 0.939868 0.9284530000000001 0.610316 1.0000\n Sr Sr4 1.0 0.939868 0.071547 0.389684 1.0000\n Sr Sr5 1.0 0.493837 0.09498 0.836031 1.0000\n Sr Sr6 1.0 0.493837 0.9050200000000002 0.163969 1.0000\n Sr Sr7 1.0 0.506163 0.59498 0.663969 1.0000\n Sr Sr8 1.0 0.506163 0.40501999999999994 0.336031 1.0000\n Sr Sr9 1.0 0.440844 0.246311 0.5580870000000001 1.0000\n Sr Sr10 1.0 0.440844 0.753689 0.441913 1.0000\n Sr Sr11 1.0 0.559156 0.746311 0.941913 1.0000\n Sr Sr12 1.0 0.559156 0.253689 0.058087 1.0000\n Co Co1 1.0 0.976609 0.49999999999999994 0.49999999999999994 1.0000\n Co Co2 1.0 0.02339100000000001 0.0 0.0 1.0000\n C C1 1.0 0.816333 0.272139 0.720492 1.0000\n C C2 1.0 0.816333 0.727861 0.2795080000000001 1.0000\n C C3 1.0 0.183667 0.772139 0.779508 1.0000\n C C4 1.0 0.183667 0.227861 0.220492 1.0000\n N N1 1.0 0.5641720000000003 0.49999999999999994 0.0 1.0000\n N N2 1.0 0.43582800000000016 0.0 0.49999999999999994 1.0000\n N N3 1.0 0.028648 0.166635 0.946478 1.0000\n N N4 1.0 0.028648 0.8333650000000001 0.053522 1.0000\n N N5 1.0 0.9713520000000003 0.666635 0.553522 1.0000\n N N6 1.0 0.9713520000000003 0.333365 0.446478 1.0000\n N N7 1.0 0.9695640000000002 0.16882500000000003 0.693723 1.0000\n N N8 1.0 0.9695640000000002 0.831175 0.30627700000000013 1.0000\n N N9 1.0 0.03043600000000001 0.668825 0.806277 1.0000\n N N10 1.0 0.03043600000000001 0.331175 0.1937230000000001 1.0000\n N N11 1.0 0.634779 0.366306 0.748755 1.0000\n N N12 1.0 0.634779 0.633694 0.251245 1.0000\n N N13 1.0 0.365221 0.8663059999999999 0.751245 1.0000\n N N14 1.0 0.365221 0.133694 0.248755 1.0000\n Hf Hf1 1.0 0.7229711400000001 0.599200948 0.31542379000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2aed396-3e86-4509-b131-64843f9ed7ee", "mp_id": "mp-1174755", "action_prompt": "Insert a Sc atom in the line between atoms at indices 7 and 11, and the inserted atom must be 0.70 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Sc\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Sc1\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n Sc Sc1 1.0 0.32524996 0.83623798 0.5116449600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "291552e7-e64d-4be2-840d-196a886ecaee", "mp_id": "mp-1196633", "action_prompt": "Insert a Al atom in the line between atoms at indices 12 and 75, and the inserted atom must be 2.28 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural HgH36C14S8O12F6\n_chemical_formula_sum \"Hg1 H36 C14 S8 O12 F6\"\n_cell_length_a 7.019827\n_cell_length_b 12.53952735\n_cell_length_c 12.54751375\n_cell_angle_alpha 60.05261260999998\n_cell_angle_beta 89.9974794\n_cell_angle_gamma 89.986434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.539621 0.678263 0.405254 1.0000\n H H2 1.0 0.539547 0.4053190000000001 0.916565 1.0000\n H H3 1.0 0.539659 0.9164330000000004 0.678182 1.0000\n H H4 1.0 0.4603789999999998 0.3217370000000002 0.594746 1.0000\n H H5 1.0 0.4604529999999999 0.594681 0.08343499999999998 1.0000\n H H6 1.0 0.460341 0.083567 0.321818 1.0000\n H H7 1.0 0.5746589999999997 0.6227619999999999 0.298682 1.0000\n H H8 1.0 0.574612 0.298806 0.078417 1.0000\n H H9 1.0 0.574547 0.078452 0.622871 1.0000\n H H10 1.0 0.42534099999999997 0.377238 0.701318 1.0000\n H H11 1.0 0.425388 0.7011940000000002 0.9215829999999999 1.0000\n H H12 1.0 0.42545299999999986 0.9215480000000001 0.377129 1.0000\n H H13 1.0 0.452811 0.7669760000000001 0.250389 1.0000\n H H14 1.0 0.452871 0.250318 0.982639 1.0000\n H H15 1.0 0.45285799999999987 0.98274 0.766956 1.0000\n H H16 1.0 0.547189 0.23302399999999998 0.749611 1.0000\n H H17 1.0 0.547129 0.7496820000000001 0.017361 1.0000\n H H18 1.0 0.547142 0.017260000000000053 0.23304399999999995 1.0000\n H H19 1.0 0.9149269999999997 0.6406350000000001 0.4553429999999999 1.0000\n H H20 1.0 0.9149269999999997 0.45542000000000005 0.904097 1.0000\n H H21 1.0 0.915007 0.9039730000000001 0.640511 1.0000\n H H22 1.0 0.085073 0.359365 0.544657 1.0000\n H H23 1.0 0.085073 0.5445800000000001 0.095903 1.0000\n H H24 1.0 0.08499299999999999 0.096027 0.359489 1.0000\n H H25 1.0 0.088059 0.698647 0.3327379999999999 1.0000\n H H26 1.0 0.08805499999999998 0.3326630000000002 0.968596 1.0000\n H H27 1.0 0.08807299999999997 0.9686110000000003 0.698655 1.0000\n H H28 1.0 0.911941 0.3013529999999999 0.667262 1.0000\n H H29 1.0 0.911945 0.667337 0.031404 1.0000\n H H30 1.0 0.911927 0.031389000000000014 0.301345 1.0000\n H H31 1.0 0.916178 0.585543 0.346297 1.0000\n H H32 1.0 0.916127 0.346422 0.068011 1.0000\n H H33 1.0 0.916106 0.06804899999999998 0.585659 1.0000\n H H34 1.0 0.083822 0.41445700000000013 0.6537029999999999 1.0000\n H H35 1.0 0.083873 0.653578 0.931989 1.0000\n H H36 1.0 0.08389399999999997 0.9319510000000002 0.41434099999999996 1.0000\n C C1 1.0 0.626496 0.33340700000000006 0.333343 1.0000\n C C2 1.0 0.373504 0.6665930000000001 0.666657 1.0000\n C C3 1.0 0.565364 0.704455 0.308972 1.0000\n C C4 1.0 0.565363 0.30899300000000013 0.986545 1.0000\n C C5 1.0 0.565371 0.9865480000000001 0.704459 1.0000\n C C6 1.0 0.434636 0.29554500000000006 0.691028 1.0000\n C C7 1.0 0.434637 0.6910070000000001 0.013454999999999998 1.0000\n C C8 1.0 0.4346289999999999 0.013452000000000004 0.295541 1.0000\n C C9 1.0 0.9425099999999997 0.664188 0.359861 1.0000\n C C10 1.0 0.942522 0.35988600000000004 0.9759159999999999 1.0000\n C C11 1.0 0.942529 0.97591 0.664179 1.0000\n C C12 1.0 0.05749 0.335812 0.640139 1.0000\n C C13 1.0 0.057478 0.640114 0.024083999999999998 1.0000\n C C14 1.0 0.05747099999999998 0.024089999999999993 0.335821 1.0000\n S S1 1.0 0.7852889999999997 0.7885040000000001 0.263316 1.0000\n S S2 1.0 0.7853219999999999 0.2632210000000001 0.9482029999999999 1.0000\n S S3 1.0 0.7853329999999996 0.948245 0.788477 1.0000\n S S4 1.0 0.214711 0.2114960000000001 0.736684 1.0000\n S S5 1.0 0.214678 0.736779 0.051797 1.0000\n S S6 1.0 0.214667 0.05175500000000001 0.21152299999999996 1.0000\n S S7 1.0 0.358603 0.333603 0.333274 1.0000\n S S8 1.0 0.6413969999999999 0.6663970000000002 0.666726 1.0000\n O O1 1.0 0.819148 0.814518 0.130956 1.0000\n O O2 1.0 0.81921 0.13082000000000002 0.054522999999999995 1.0000\n O O3 1.0 0.819127 0.054594 0.814648 1.0000\n O O4 1.0 0.18085199999999998 0.185482 0.869044 1.0000\n O O5 1.0 0.18079 0.8691799999999998 0.945477 1.0000\n O O6 1.0 0.180873 0.945406 0.18535199999999996 1.0000\n O O7 1.0 0.31288799999999983 0.44934200000000024 0.32875 1.0000\n O O8 1.0 0.312995 0.32880400000000004 0.22212199999999999 1.0000\n O O9 1.0 0.313063 0.22228699999999998 0.449071 1.0000\n O O10 1.0 0.6871119999999998 0.5506580000000001 0.67125 1.0000\n O O11 1.0 0.687005 0.6711960000000001 0.777878 1.0000\n O O12 1.0 0.686937 0.777713 0.550929 1.0000\n F F1 1.0 0.698496 0.33714600000000006 0.432541 1.0000\n F F2 1.0 0.6985789999999996 0.43257200000000007 0.230519 1.0000\n F F3 1.0 0.6983479999999996 0.23040100000000002 0.336991 1.0000\n F F4 1.0 0.301504 0.662854 0.567459 1.0000\n F F5 1.0 0.301421 0.567428 0.7694809999999999 1.0000\n F F6 1.0 0.301652 0.7695990000000003 0.663009 1.0000\n", "output": "data_image0\n_chemical_formula_structural HgH36C14S8O12F6Al\n_chemical_formula_sum \"Hg1 H36 C14 S8 O12 F6 Al1\"\n_cell_length_a 7.019827\n_cell_length_b 12.53952735\n_cell_length_c 12.54751375\n_cell_angle_alpha 60.05261260999998\n_cell_angle_beta 89.9974794\n_cell_angle_gamma 89.986434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.539621 0.678263 0.405254 1.0000\n H H2 1.0 0.539547 0.4053190000000001 0.916565 1.0000\n H H3 1.0 0.539659 0.9164330000000004 0.678182 1.0000\n H H4 1.0 0.4603789999999998 0.3217370000000002 0.594746 1.0000\n H H5 1.0 0.4604529999999999 0.594681 0.08343499999999998 1.0000\n H H6 1.0 0.460341 0.083567 0.321818 1.0000\n H H7 1.0 0.5746589999999997 0.6227619999999999 0.298682 1.0000\n H H8 1.0 0.574612 0.298806 0.078417 1.0000\n H H9 1.0 0.574547 0.078452 0.622871 1.0000\n H H10 1.0 0.42534099999999997 0.377238 0.701318 1.0000\n H H11 1.0 0.425388 0.7011940000000002 0.9215829999999999 1.0000\n H H12 1.0 0.42545299999999986 0.9215480000000001 0.377129 1.0000\n H H13 1.0 0.452811 0.7669760000000001 0.250389 1.0000\n H H14 1.0 0.452871 0.250318 0.982639 1.0000\n H H15 1.0 0.45285799999999987 0.98274 0.766956 1.0000\n H H16 1.0 0.547189 0.23302399999999998 0.749611 1.0000\n H H17 1.0 0.547129 0.7496820000000001 0.017361 1.0000\n H H18 1.0 0.547142 0.017260000000000053 0.23304399999999995 1.0000\n H H19 1.0 0.9149269999999997 0.6406350000000001 0.4553429999999999 1.0000\n H H20 1.0 0.9149269999999997 0.45542000000000005 0.904097 1.0000\n H H21 1.0 0.915007 0.9039730000000001 0.640511 1.0000\n H H22 1.0 0.085073 0.359365 0.544657 1.0000\n H H23 1.0 0.085073 0.5445800000000001 0.095903 1.0000\n H H24 1.0 0.08499299999999999 0.096027 0.359489 1.0000\n H H25 1.0 0.088059 0.698647 0.3327379999999999 1.0000\n H H26 1.0 0.08805499999999998 0.3326630000000002 0.968596 1.0000\n H H27 1.0 0.08807299999999997 0.9686110000000003 0.698655 1.0000\n H H28 1.0 0.911941 0.3013529999999999 0.667262 1.0000\n H H29 1.0 0.911945 0.667337 0.031404 1.0000\n H H30 1.0 0.911927 0.031389000000000014 0.301345 1.0000\n H H31 1.0 0.916178 0.585543 0.346297 1.0000\n H H32 1.0 0.916127 0.346422 0.068011 1.0000\n H H33 1.0 0.916106 0.06804899999999998 0.585659 1.0000\n H H34 1.0 0.083822 0.41445700000000013 0.6537029999999999 1.0000\n H H35 1.0 0.083873 0.653578 0.931989 1.0000\n H H36 1.0 0.08389399999999997 0.9319510000000002 0.41434099999999996 1.0000\n C C1 1.0 0.626496 0.33340700000000006 0.333343 1.0000\n C C2 1.0 0.373504 0.6665930000000001 0.666657 1.0000\n C C3 1.0 0.565364 0.704455 0.308972 1.0000\n C C4 1.0 0.565363 0.30899300000000013 0.986545 1.0000\n C C5 1.0 0.565371 0.9865480000000001 0.704459 1.0000\n C C6 1.0 0.434636 0.29554500000000006 0.691028 1.0000\n C C7 1.0 0.434637 0.6910070000000001 0.013454999999999998 1.0000\n C C8 1.0 0.4346289999999999 0.013452000000000004 0.295541 1.0000\n C C9 1.0 0.9425099999999997 0.664188 0.359861 1.0000\n C C10 1.0 0.942522 0.35988600000000004 0.9759159999999999 1.0000\n C C11 1.0 0.942529 0.97591 0.664179 1.0000\n C C12 1.0 0.05749 0.335812 0.640139 1.0000\n C C13 1.0 0.057478 0.640114 0.024083999999999998 1.0000\n C C14 1.0 0.05747099999999998 0.024089999999999993 0.335821 1.0000\n S S1 1.0 0.7852889999999997 0.7885040000000001 0.263316 1.0000\n S S2 1.0 0.7853219999999999 0.2632210000000001 0.9482029999999999 1.0000\n S S3 1.0 0.7853329999999996 0.948245 0.788477 1.0000\n S S4 1.0 0.214711 0.2114960000000001 0.736684 1.0000\n S S5 1.0 0.214678 0.736779 0.051797 1.0000\n S S6 1.0 0.214667 0.05175500000000001 0.21152299999999996 1.0000\n S S7 1.0 0.358603 0.333603 0.333274 1.0000\n S S8 1.0 0.6413969999999999 0.6663970000000002 0.666726 1.0000\n O O1 1.0 0.819148 0.814518 0.130956 1.0000\n O O2 1.0 0.81921 0.13082000000000002 0.054522999999999995 1.0000\n O O3 1.0 0.819127 0.054594 0.814648 1.0000\n O O4 1.0 0.18085199999999998 0.185482 0.869044 1.0000\n O O5 1.0 0.18079 0.8691799999999998 0.945477 1.0000\n O O6 1.0 0.180873 0.945406 0.18535199999999996 1.0000\n O O7 1.0 0.31288799999999983 0.44934200000000024 0.32875 1.0000\n O O8 1.0 0.312995 0.32880400000000004 0.22212199999999999 1.0000\n O O9 1.0 0.313063 0.22228699999999998 0.449071 1.0000\n O O10 1.0 0.6871119999999998 0.5506580000000001 0.67125 1.0000\n O O11 1.0 0.687005 0.6711960000000001 0.777878 1.0000\n O O12 1.0 0.686937 0.777713 0.550929 1.0000\n F F1 1.0 0.698496 0.33714600000000006 0.432541 1.0000\n F F2 1.0 0.6985789999999996 0.43257200000000007 0.230519 1.0000\n F F3 1.0 0.6983479999999996 0.23040100000000002 0.336991 1.0000\n F F4 1.0 0.301504 0.662854 0.567459 1.0000\n F F5 1.0 0.301421 0.567428 0.7694809999999999 1.0000\n F F6 1.0 0.301652 0.7695990000000003 0.663009 1.0000\n Al Al1 1.0 0.366289736 0.7526327600000001 0.5642809039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f2cd1da-d4a0-4223-9d88-5d6f60b87160", "mp_id": "mp-1199158", "action_prompt": "Insert a As atom in the line between atoms at indices 21 and 18, and the inserted atom must be 0.84 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm22Sn20\n_chemical_formula_sum \"Tm22 Sn20\"\n_cell_length_a 11.45480707\n_cell_length_b 11.45479935\n_cell_length_c 11.668714679999999\n_cell_angle_alpha 119.39541026\n_cell_angle_beta 119.39545657000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.93690682 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm2 1.0 0.44059426999999995 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm3 1.0 0.18875162999999995 0.4405969899999999 0.3775022599999998 1.0000\n Tm Tm4 1.0 0.18875162999999995 0.93690527 0.3775022599999998 1.0000\n Tm Tm5 1.0 0.06309417999999996 0.81124895 0.6224989099999999 1.0000\n Tm Tm6 1.0 0.55940473 0.81124895 0.6224989099999999 1.0000\n Tm Tm7 1.0 0.81124937 0.55940201 0.6224977399999999 1.0000\n Tm Tm8 1.0 0.81124937 0.06309572999999993 0.6224977399999999 1.0000\n Tm Tm9 1.0 0.82578064 0.17422079 0.0 1.0000\n Tm Tm10 1.0 0.17421936 0.8257802100000002 0.0 1.0000\n Tm Tm11 1.0 0.17421936 0.17422079 1.0000000000000002e-06 1.0000\n Tm Tm12 1.0 0.82578064 0.8257802100000002 0.0 1.0000\n Tm Tm13 1.0 0.33490341999999984 0.33490341999999995 0.6698068399999997 1.0000\n Tm Tm14 1.0 0.66509658 0.66509658 0.33019216 1.0000\n Tm Tm15 1.0 0.06748619999999984 0.39837086000000005 0.7967417199999997 1.0000\n Tm Tm16 1.0 0.72925553 0.39837086000000005 0.79674072 1.0000\n Tm Tm17 1.0 0.3983705 0.7292574000000001 0.79674101 1.0000\n Tm Tm18 1.0 0.3983705 0.06748461000000013 0.79674101 1.0000\n Tm Tm19 1.0 0.9325148000000001 0.60162914 0.20325827999999999 1.0000\n Tm Tm20 1.0 0.27074347 0.60162914 0.20325827999999999 1.0000\n Tm Tm21 1.0 0.6016295 0.2707426 0.20325898999999994 1.0000\n Tm Tm22 1.0 0.6016295 0.93251539 0.20325799 1.0000\n Sn Sn1 1.0 0.0 0.35443655000000013 0.0 1.0000\n Sn Sn2 1.0 0.0 0.64556345 0.0 1.0000\n Sn Sn3 1.0 0.35443934000000005 0.0 0.0 1.0000\n Sn Sn4 1.0 0.64556066 0.0 0.0 1.0000\n Sn Sn5 1.0 0.11554975 0.11554975 0.2311005 1.0000\n Sn Sn6 1.0 0.88445025 0.8844502500000002 0.7689005 1.0000\n Sn Sn7 1.0 0.62935354 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn8 1.0 0.37064646 0.6293517700000001 0.9999989999999999 1.0000\n Sn Sn9 1.0 0.37064646 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn10 1.0 0.6293525399999998 0.6293507699999998 0.9999989999999999 1.0000\n Sn Sn11 1.0 0.75000058 0.25000058 0.50000117 1.0000\n Sn Sn12 1.0 0.24999942 0.74999942 0.49999882999999995 1.0000\n Sn Sn13 1.0 0.11866824 0.52944317 0.64811099 1.0000\n Sn Sn14 1.0 0.52944375 0.11866782000000009 0.64811099 1.0000\n Sn Sn15 1.0 0.5294437499999999 0.5294441699999999 0.6481119899999999 1.0000\n Sn Sn16 1.0 0.11866824 0.11866782000000009 0.64811099 1.0000\n Sn Sn17 1.0 0.8813327599999998 0.47055583 0.3518880099999998 1.0000\n Sn Sn18 1.0 0.47055525 0.8813331800000002 0.35188901 1.0000\n Sn Sn19 1.0 0.47055525 0.47055583000000006 0.35188901 1.0000\n Sn Sn20 1.0 0.8813327599999998 0.8813331800000002 0.3518880099999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm22Sn20As\n_chemical_formula_sum \"Tm22 Sn20 As1\"\n_cell_length_a 11.45480707\n_cell_length_b 11.45479935\n_cell_length_c 11.668714679999999\n_cell_angle_alpha 119.39541026\n_cell_angle_beta 119.39545657000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.93690682 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm2 1.0 0.44059426999999995 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm3 1.0 0.18875162999999995 0.4405969899999999 0.3775022599999998 1.0000\n Tm Tm4 1.0 0.18875162999999995 0.93690527 0.3775022599999998 1.0000\n Tm Tm5 1.0 0.06309417999999996 0.81124895 0.6224989099999999 1.0000\n Tm Tm6 1.0 0.55940473 0.81124895 0.6224989099999999 1.0000\n Tm Tm7 1.0 0.81124937 0.55940201 0.6224977399999999 1.0000\n Tm Tm8 1.0 0.81124937 0.06309572999999993 0.6224977399999999 1.0000\n Tm Tm9 1.0 0.82578064 0.17422079 0.0 1.0000\n Tm Tm10 1.0 0.17421936 0.8257802100000002 0.0 1.0000\n Tm Tm11 1.0 0.17421936 0.17422079 1.0000000000000002e-06 1.0000\n Tm Tm12 1.0 0.82578064 0.8257802100000002 0.0 1.0000\n Tm Tm13 1.0 0.33490341999999984 0.33490341999999995 0.6698068399999997 1.0000\n Tm Tm14 1.0 0.66509658 0.66509658 0.33019216 1.0000\n Tm Tm15 1.0 0.06748619999999984 0.39837086000000005 0.7967417199999997 1.0000\n Tm Tm16 1.0 0.72925553 0.39837086000000005 0.79674072 1.0000\n Tm Tm17 1.0 0.3983705 0.7292574000000001 0.79674101 1.0000\n Tm Tm18 1.0 0.3983705 0.06748461000000013 0.79674101 1.0000\n Tm Tm19 1.0 0.9325148000000001 0.60162914 0.20325827999999999 1.0000\n Tm Tm20 1.0 0.27074347 0.60162914 0.20325827999999999 1.0000\n Tm Tm21 1.0 0.6016295 0.2707426 0.20325898999999994 1.0000\n Tm Tm22 1.0 0.6016295 0.93251539 0.20325799 1.0000\n Sn Sn1 1.0 0.0 0.35443655000000013 0.0 1.0000\n Sn Sn2 1.0 0.0 0.64556345 0.0 1.0000\n Sn Sn3 1.0 0.35443934000000005 0.0 0.0 1.0000\n Sn Sn4 1.0 0.64556066 0.0 0.0 1.0000\n Sn Sn5 1.0 0.11554975 0.11554975 0.2311005 1.0000\n Sn Sn6 1.0 0.88445025 0.8844502500000002 0.7689005 1.0000\n Sn Sn7 1.0 0.62935354 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn8 1.0 0.37064646 0.6293517700000001 0.9999989999999999 1.0000\n Sn Sn9 1.0 0.37064646 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn10 1.0 0.6293525399999998 0.6293507699999998 0.9999989999999999 1.0000\n Sn Sn11 1.0 0.75000058 0.25000058 0.50000117 1.0000\n Sn Sn12 1.0 0.24999942 0.74999942 0.49999882999999995 1.0000\n Sn Sn13 1.0 0.11866824 0.52944317 0.64811099 1.0000\n Sn Sn14 1.0 0.52944375 0.11866782000000009 0.64811099 1.0000\n Sn Sn15 1.0 0.5294437499999999 0.5294441699999999 0.6481119899999999 1.0000\n Sn Sn16 1.0 0.11866824 0.11866782000000009 0.64811099 1.0000\n Sn Sn17 1.0 0.8813327599999998 0.47055583 0.3518880099999998 1.0000\n Sn Sn18 1.0 0.47055525 0.8813331800000002 0.35188901 1.0000\n Sn Sn19 1.0 0.47055525 0.47055583000000006 0.35188901 1.0000\n Sn Sn20 1.0 0.8813327599999998 0.8813331800000002 0.3518880099999998 1.0000\n As As1 1.0 0.6532476068000002 0.8808971350000001 0.20325803524 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a73fd0ef-4297-40c9-b3ab-822d75e7ecfd", "mp_id": "mp-1225690", "action_prompt": "Insert a Gd atom in the line between atoms at indices 0 and 9, and the inserted atom must be 2.14 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Fe6Co6P7\n_chemical_formula_sum \"Er2 Fe6 Co6 P7\"\n_cell_length_a 3.607307\n_cell_length_b 8.982424\n_cell_length_c 8.98247072\n_cell_angle_alpha 59.99830538\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.33341799999999994 0.333309 1.0000\n Er Er2 1.0 0.0 0.6666540000000001 0.666641 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.12318200000000003 0.780097 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.096696 0.12305 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.780184 0.096683 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.9498829999999997 0.616417 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.4336049999999999 0.949974 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.616361 0.433687 1.0000\n Co Co1 1.0 0.0 0.369688 0.568064 1.0000\n Co Co2 1.0 0.0 0.06220300000000002 0.369746 1.0000\n Co Co3 1.0 0.0 0.568157 0.06216 1.0000\n Co Co4 1.0 0.0 0.88071 0.845517 1.0000\n Co Co5 1.0 0.0 0.27379899999999996 0.880779 1.0000\n Co Co6 1.0 0.0 0.845434 0.273848 1.0000\n P P1 1.0 0.0 0.9999979999999999 0.999983 1.0000\n P P2 1.0 0.49999999999999994 0.7093090000000001 0.887218 1.0000\n P P3 1.0 0.49999999999999994 0.40350600000000003 0.709322 1.0000\n P P4 1.0 0.49999999999999994 0.887192 0.403498 1.0000\n P P5 1.0 0.0 0.11065600000000005 0.59144 1.0000\n P P6 1.0 0.0 0.297945 0.11068 1.0000\n P P7 1.0 0.0 0.591421 0.297888 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Fe6Co6P7Gd\n_chemical_formula_sum \"Er2 Fe6 Co6 P7 Gd1\"\n_cell_length_a 3.607307\n_cell_length_b 8.982424\n_cell_length_c 8.98247072\n_cell_angle_alpha 59.99830538\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.33341799999999994 0.333309 1.0000\n Er Er2 1.0 0.0 0.6666540000000001 0.666641 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.12318200000000003 0.780097 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.096696 0.12305 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.780184 0.096683 1.0000\n Fe Fe4 1.0 0.49999999999999994 0.9498829999999997 0.616417 1.0000\n Fe Fe5 1.0 0.49999999999999994 0.4336049999999999 0.949974 1.0000\n Fe Fe6 1.0 0.49999999999999994 0.616361 0.433687 1.0000\n Co Co1 1.0 0.0 0.369688 0.568064 1.0000\n Co Co2 1.0 0.0 0.06220300000000002 0.369746 1.0000\n Co Co3 1.0 0.0 0.568157 0.06216 1.0000\n Co Co4 1.0 0.0 0.88071 0.845517 1.0000\n Co Co5 1.0 0.0 0.27379899999999996 0.880779 1.0000\n Co Co6 1.0 0.0 0.845434 0.273848 1.0000\n P P1 1.0 0.0 0.9999979999999999 0.999983 1.0000\n P P2 1.0 0.49999999999999994 0.7093090000000001 0.887218 1.0000\n P P3 1.0 0.49999999999999994 0.40350600000000003 0.709322 1.0000\n P P4 1.0 0.49999999999999994 0.887192 0.403498 1.0000\n P P5 1.0 0.0 0.11065600000000005 0.59144 1.0000\n P P6 1.0 0.0 0.297945 0.11068 1.0000\n P P7 1.0 0.0 0.591421 0.297888 1.0000\n Gd Gd1 1.0 0.1325 0.13407497500000004 0.360090195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a0a5e29-b6f5-49db-9c8f-2372c4543021", "mp_id": "mp-698063", "action_prompt": "Insert a Fr atom in the line between atoms at indices 28 and 31, and the inserted atom must be 4.79 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8P8H8O28\n_chemical_formula_sum \"Na8 P8 H8 O28\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8P8H8O28Fr\n_chemical_formula_sum \"Na8 P8 H8 O28 Fr1\"\n_cell_length_a 15.21915904\n_cell_length_b 14.31962318\n_cell_length_c 7.11453153\n_cell_angle_alpha 83.22265891\n_cell_angle_beta 69.11852698\n_cell_angle_gamma 27.658814109999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9101039999999999 0.991054 0.308293 1.0000\n Na Na2 1.0 0.9910539999999999 0.910104 0.790549 1.0000\n Na Na3 1.0 0.308293 0.790549 0.910104 1.0000\n Na Na4 1.0 0.7905489999999996 0.3082929999999999 0.991054 1.0000\n Na Na5 1.0 0.33989600000000003 0.258946 0.941707 1.0000\n Na Na6 1.0 0.258946 0.339896 0.459451 1.0000\n Na Na7 1.0 0.9417070000000001 0.459451 0.339896 1.0000\n Na Na8 1.0 0.4594510000000001 0.9417069999999998 0.258946 1.0000\n P P1 1.0 0.41164399999999995 0.4455669999999998 0.873022 1.0000\n P P2 1.0 0.44556700000000005 0.41164399999999995 0.269766 1.0000\n P P3 1.0 0.8730220000000002 0.26976599999999984 0.41164399999999995 1.0000\n P P4 1.0 0.26976599999999995 0.873022 0.44556699999999994 1.0000\n P P5 1.0 0.8383559999999999 0.804433 0.3769779999999999 1.0000\n P P6 1.0 0.8044330000000002 0.8383559999999998 0.9802339999999999 1.0000\n P P7 1.0 0.3769780000000002 0.9802339999999998 0.8383559999999999 1.0000\n P P8 1.0 0.9802339999999999 0.376978 0.804433 1.0000\n H H1 1.0 0.3854909999999999 0.385491 0.614509 1.0000\n H H2 1.0 0.614509 0.614509 0.385491 1.0000\n H H3 1.0 0.8645090000000002 0.8645089999999997 0.635491 1.0000\n H H4 1.0 0.6354910000000001 0.635491 0.8645089999999999 1.0000\n H H5 1.0 0.6763219999999999 0.32367799999999997 0.676322 1.0000\n H H6 1.0 0.323678 0.676322 0.323678 1.0000\n H H7 1.0 0.5736780000000001 0.9263219999999998 0.573678 1.0000\n H H8 1.0 0.926322 0.573678 0.926322 1.0000\n O O1 1.0 0.362936 0.403472 0.796139 1.0000\n O O2 1.0 0.403472 0.362936 0.437453 1.0000\n O O3 1.0 0.7961390000000003 0.43745299999999987 0.362936 1.0000\n O O4 1.0 0.4374529999999999 0.796139 0.40347199999999994 1.0000\n O O5 1.0 0.8870640000000001 0.846528 0.45386099999999996 1.0000\n O O6 1.0 0.8465280000000001 0.8870639999999997 0.812547 1.0000\n O O7 1.0 0.45386100000000007 0.8125469999999999 0.887064 1.0000\n O O8 1.0 0.812547 0.45386099999999996 0.846528 1.0000\n O O9 1.0 0.658466 0.25607699999999994 0.6970939999999999 1.0000\n O O10 1.0 0.25607700000000005 0.6584659999999999 0.388364 1.0000\n O O11 1.0 0.6970940000000001 0.388364 0.658466 1.0000\n O O12 1.0 0.38836400000000004 0.697094 0.256077 1.0000\n O O13 1.0 0.5915340000000002 0.9939229999999999 0.552906 1.0000\n O O14 1.0 0.9939229999999998 0.591534 0.8616359999999998 1.0000\n O O15 1.0 0.552906 0.861636 0.591534 1.0000\n O O16 1.0 0.861636 0.552906 0.993923 1.0000\n O O17 1.0 0.240869 0.679634 0.9356469999999999 1.0000\n O O18 1.0 0.6796339999999998 0.240869 0.143849 1.0000\n O O19 1.0 0.9356470000000001 0.143849 0.24086899999999997 1.0000\n O O20 1.0 0.143849 0.935647 0.679634 1.0000\n O O21 1.0 0.009131000000000132 0.5703659999999999 0.31435299999999994 1.0000\n O O22 1.0 0.570366 0.009130999999999998 0.106151 1.0000\n O O23 1.0 0.31435300000000005 0.10615099999999995 0.009131 1.0000\n O O24 1.0 0.10615099999999991 0.314353 0.570366 1.0000\n O O25 1.0 0.40422199999999997 0.404222 0.095778 1.0000\n O O26 1.0 0.09577800000000009 0.09577799999999995 0.404222 1.0000\n O O27 1.0 0.8457779999999997 0.8457779999999999 0.154222 1.0000\n O O28 1.0 0.15422200000000014 0.15422199999999991 0.8457779999999999 1.0000\n Fr Fr1 1.0 0.834454998 0.5693050980000001 0.7310839020000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45313b25-7897-412e-9dff-65e9ee22ee74", "mp_id": "mp-1245147", "action_prompt": "Insert a Tc atom in the line between atoms at indices 42 and 29, and the inserted atom must be 3.66 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr16Fe16O48\n_chemical_formula_sum \"Cr16 Fe16 O48\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr16Fe16O48Tc\n_chemical_formula_sum \"Cr16 Fe16 O48 Tc1\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n Tc Tc1 1.0 0.09703780159 0.77481933999 0.20040575296000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc33b650-d510-494d-8cb1-0c2a0e07ab27", "mp_id": "mp-1192677", "action_prompt": "Insert a Ts atom in the line between atoms at indices 18 and 9, and the inserted atom must be 8.30 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Pr6OsI13Ts\n_chemical_formula_sum \"Cs4 Pr6 Os1 I13 Ts1\"\n_cell_length_a 10.15150394\n_cell_length_b 10.151503939999998\n_cell_length_c 12.56262411\n_cell_angle_alpha 68.93186197999998\n_cell_angle_beta 68.93186198\n_cell_angle_gamma 87.7349352\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7173820000000002 0.2826180000000001 0.49999999999999983 1.0000\n Cs Cs2 1.0 0.2826180000000001 0.7173820000000001 0.49999999999999983 1.0000\n Cs Cs3 1.0 0.32389400000000007 0.323894 0.281964 1.0000\n Cs Cs4 1.0 0.6761060000000001 0.6761060000000001 0.7180359999999999 1.0000\n Pr Pr1 1.0 0.9903410000000001 0.9903410000000001 0.223843 1.0000\n Pr Pr2 1.0 0.009659000000000105 0.009659000000000117 0.7761569999999998 1.0000\n Pr Pr3 1.0 0.98508 0.697795 0.08521699999999999 1.0000\n Pr Pr4 1.0 0.697795 0.98508 0.08521699999999999 1.0000\n Pr Pr5 1.0 0.014920000000000086 0.30220500000000017 0.9147829999999998 1.0000\n Pr Pr6 1.0 0.30220500000000006 0.01492000000000011 0.9147829999999998 1.0000\n Os Os1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.999528 0.332394 0.169944 1.0000\n I I2 1.0 0.33239399999999997 0.9995279999999999 0.169944 1.0000\n I I3 1.0 0.00047200000000001847 0.6676059999999999 0.830056 1.0000\n I I4 1.0 0.667606 0.000471999999999976 0.830056 1.0000\n I I5 1.0 0.634954 0.634954 0.219795 1.0000\n I I6 1.0 0.3650459999999999 0.3650459999999999 0.780205 1.0000\n I I7 1.0 0.324093 0.675907 0.0 1.0000\n I I8 1.0 0.675907 0.324093 0.0 1.0000\n I I9 1.0 4.2015838618300664e-17 4.3780356089900794e-17 0.49999999999999983 1.0000\n I I10 1.0 0.9746380000000001 0.6490260000000002 0.358584 1.0000\n I I11 1.0 0.649026 0.974638 0.358584 1.0000\n I I12 1.0 0.025361999999999964 0.35097400000000006 0.641416 1.0000\n I I13 1.0 0.350974 0.025361999999999992 0.641416 1.0000\n Ts Ts1 1.0 0.36573434000000016 0.06747941000000016 0.7592698899999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f42b0ef0-52fe-440b-b8c4-84a62a612b94", "mp_id": "mp-2230889", "action_prompt": "Insert a Sb atom in the line between atoms at indices 7 and 17, and the inserted atom must be 1.83 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV5FeO12\n_chemical_formula_sum \"Mg1 V5 Fe1 O12\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV5FeO12Sb\n_chemical_formula_sum \"Mg1 V5 Fe1 O12 Sb1\"\n_cell_length_a 6.96162261\n_cell_length_b 6.89094991\n_cell_length_c 5.77592574\n_cell_angle_alpha 72.17851103\n_cell_angle_beta 106.06423236\n_cell_angle_gamma 100.70594602000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.25531342 0.29737897999999996 0.20042758000000005 1.0000\n V V1 1.0 0.92442361 0.9155265299999997 0.252661 1.0000\n V V2 1.0 0.21604033000000003 0.63414861 0.7410636500000002 1.0000\n V V3 1.0 0.4042404399999999 0.8445258999999999 0.20183622000000007 1.0000\n V V4 1.0 0.6036126199999996 0.17641449000000003 0.75961486 1.0000\n V V5 1.0 0.7900326599999999 0.38278665 0.25386762 1.0000\n Fe Fe1 1.0 0.08274974999999997 0.08375489999999998 0.7412584300000001 1.0000\n O O1 1.0 0.03133506000000002 0.80232427 0.6329491500000001 1.0000\n O O2 1.0 0.11538084999999998 0.37987237 0.79627687 1.0000\n O O3 1.0 0.19896814 0.006732940000000005 0.14960269 1.0000\n O O4 1.0 0.36276459 0.68108605 0.5309451300000001 1.0000\n O O5 1.0 0.39039978 0.005645209999999988 0.82137648 1.0000\n O O6 1.0 0.33670386 0.60919909 0.07252618 1.0000\n O O7 1.0 0.6350607200000001 0.3558664799999999 0.9234260200000002 1.0000\n O O8 1.0 0.65295445 0.92952381 0.29435551000000004 1.0000\n O O9 1.0 0.556931 0.2884786899999998 0.42865281 1.0000\n O O10 1.0 0.81455996 0.04370214999999998 0.8696031300000001 1.0000\n O O11 1.0 0.89905567 0.64585732 0.21807224 1.0000\n O O12 1.0 0.009471090000000005 0.20421156999999995 0.35106842000000005 1.0000\n Sb Sb1 1.0 0.24479433006000006 0.7638334003 0.53088943014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a04af44-8046-410d-b43a-5ccf1d2eeb33", "mp_id": "mp-1034441", "action_prompt": "Insert a Te atom in the line between atoms at indices 27 and 15, and the inserted atom must be 2.89 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrSnO16\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrSnO16Te\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16 Te1\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n Te Te1 1.0 0.2789999999999999 0.2789999999999999 0.2789999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0ea831d-3c1d-4a85-8995-3aced0e230fa", "mp_id": "mp-1104301", "action_prompt": "Insert a Al atom in the line between atoms at indices 0 and 2, and the inserted atom must be 3.63 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Pb2Cl8\n_chemical_formula_sum \"K3 Pb2 Cl8\"\n_cell_length_a 8.690223\n_cell_length_b 8.99889746\n_cell_length_c 9.01920649\n_cell_angle_alpha 61.515895809999996\n_cell_angle_beta 61.3617369\n_cell_angle_gamma 61.98674132000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n K K2 1.0 1.5330649507500417e-16 0.49999999999999994 0.49999999999999994 1.0000\n K K3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.2703719999999999 0.2323599999999999 0.7087040000000003 1.0000\n Cl Cl2 1.0 0.7296279999999998 0.7676400000000003 0.2912960000000001 1.0000\n Cl Cl3 1.0 0.2067669999999999 0.7834080000000003 0.294989 1.0000\n Cl Cl4 1.0 0.7932329999999999 0.21659200000000015 0.705011 1.0000\n Cl Cl5 1.0 0.7639189999999998 0.20819 0.292156 1.0000\n Cl Cl6 1.0 0.23608100000000007 0.7918099999999999 0.707844 1.0000\n Cl Cl7 1.0 0.23576699999999998 0.20089100000000013 0.296816 1.0000\n Cl Cl8 1.0 0.7642329999999999 0.799109 0.7031840000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Pb2Cl8Al\n_chemical_formula_sum \"K3 Pb2 Cl8 Al1\"\n_cell_length_a 8.690223\n_cell_length_b 8.99889746\n_cell_length_c 9.01920649\n_cell_angle_alpha 61.515895809999996\n_cell_angle_beta 61.3617369\n_cell_angle_gamma 61.98674132000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n K K2 1.0 1.5330649507500417e-16 0.49999999999999994 0.49999999999999994 1.0000\n K K3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.2703719999999999 0.2323599999999999 0.7087040000000003 1.0000\n Cl Cl2 1.0 0.7296279999999998 0.7676400000000003 0.2912960000000001 1.0000\n Cl Cl3 1.0 0.2067669999999999 0.7834080000000003 0.294989 1.0000\n Cl Cl4 1.0 0.7932329999999999 0.21659200000000015 0.705011 1.0000\n Cl Cl5 1.0 0.7639189999999998 0.20819 0.292156 1.0000\n Cl Cl6 1.0 0.23608100000000007 0.7918099999999999 0.707844 1.0000\n Cl Cl7 1.0 0.23576699999999998 0.20089100000000013 0.296816 1.0000\n Cl Cl8 1.0 0.7642329999999999 0.799109 0.7031840000000003 1.0000\n Al Al1 1.0 0.16850000000000004 0.16849999999999998 0.16849999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8499f21-eeb8-45d1-8126-a4986d3254d8", "mp_id": "mp-1176375", "action_prompt": "Insert a Ti atom in the line between atoms at indices 34 and 25, and the inserted atom must be 5.31 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Ni4P4C4O28\n_chemical_formula_sum \"Na6 Ni4 P4 C4 O28\"\n_cell_length_a 8.310674\n_cell_length_b 8.318246190000002\n_cell_length_c 10.22145403\n_cell_angle_alpha 107.61280397\n_cell_angle_beta 107.54584119999998\n_cell_angle_gamma 102.98308941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.018362000000000028 0.47831200000000007 0.258116 1.0000\n Na Na2 1.0 0.2686220000000002 0.22777000000000017 0.7400160000000003 1.0000\n Na Na3 1.0 0.744536 0.757468 0.251897 1.0000\n Na Na4 1.0 0.49638 0.995313 0.247769 1.0000\n Na Na5 1.0 0.757674 0.7568050000000001 0.7542410000000004 1.0000\n Na Na6 1.0 0.9921970000000003 0.5032980000000001 0.7456730000000001 1.0000\n Ni Ni1 1.0 0.18896600000000005 0.9432630000000001 0.34738800000000014 1.0000\n Ni Ni2 1.0 0.30926600000000004 0.56347 0.651587 1.0000\n Ni Ni3 1.0 0.685208 0.44071200000000005 0.346447 1.0000\n Ni Ni4 1.0 0.806671 0.06278000000000002 0.655257 1.0000\n P P1 1.0 0.05022600000000001 0.8020080000000002 0.572625 1.0000\n P P2 1.0 0.5552310000000003 0.30737100000000017 0.575626 1.0000\n P P3 1.0 0.4476890000000001 0.7016980000000005 0.42779500000000015 1.0000\n P P4 1.0 0.9424350000000001 0.19321300000000002 0.4243370000000001 1.0000\n C C1 1.0 0.021014000000000067 0.7664850000000003 0.07271300000000001 1.0000\n C C2 1.0 0.47714800000000007 0.729916 0.9263820000000001 1.0000\n C C3 1.0 0.519402 0.26969 0.073283 1.0000\n C C4 1.0 0.987152 0.23051999999999992 0.927312 1.0000\n O O1 1.0 0.074538 0.321249 0.064457 1.0000\n O O2 1.0 0.013618000000000007 0.07555700000000004 0.323858 1.0000\n O O3 1.0 0.412618 0.15635300000000002 0.42878600000000006 1.0000\n O O4 1.0 0.314934 0.573009 0.46257100000000007 1.0000\n O O5 1.0 0.178172 0.934904 0.537242 1.0000\n O O6 1.0 0.09294000000000006 0.33669400000000005 0.5738500000000001 1.0000\n O O7 1.0 0.15017100000000003 0.7148370000000001 0.668433 1.0000\n O O8 1.0 0.472313 0.412418 0.673779 1.0000\n O O9 1.0 0.673612 0.2384239999999999 0.679012 1.0000\n O O10 1.0 0.03032300000000002 0.273201 0.825854 1.0000\n O O11 1.0 0.523347 0.774971 0.828534 1.0000\n O O12 1.0 0.333035 0.5877870000000001 0.866089 1.0000\n O O13 1.0 0.845792 0.08828399999999997 0.8717 1.0000\n O O14 1.0 0.43379000000000006 0.18207900000000016 0.935408 1.0000\n O O15 1.0 0.563403 0.814959 0.065395 1.0000\n O O16 1.0 0.16339 0.9078710000000001 0.130814 1.0000\n O O17 1.0 0.661317 0.41416500000000006 0.131948 1.0000\n O O18 1.0 0.474486 0.22468800000000008 0.17187000000000005 1.0000\n O O19 1.0 0.9766140000000001 0.721087 0.172223 1.0000\n O O20 1.0 0.34262000000000004 0.7826750000000003 0.32793300000000003 1.0000\n O O21 1.0 0.531651 0.5985980000000003 0.329232 1.0000\n O O22 1.0 0.8390620000000001 0.278648 0.32822100000000004 1.0000\n O O23 1.0 0.9049940000000001 0.6568780000000003 0.420711 1.0000\n O O24 1.0 0.806796 0.06621100000000002 0.46039800000000003 1.0000\n O O25 1.0 0.6842510000000002 0.44219200000000003 0.5408590000000001 1.0000\n O O26 1.0 0.594755 0.8447760000000003 0.577414 1.0000\n O O27 1.0 0.9670759999999994 0.906845 0.670859 1.0000\n O O28 1.0 0.9320479999999999 0.680706 0.934089 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Ni4P4C4O28Ti\n_chemical_formula_sum \"Na6 Ni4 P4 C4 O28 Ti1\"\n_cell_length_a 8.310674\n_cell_length_b 8.318246190000002\n_cell_length_c 10.22145403\n_cell_angle_alpha 107.61280397\n_cell_angle_beta 107.54584119999998\n_cell_angle_gamma 102.98308941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.018362000000000028 0.47831200000000007 0.258116 1.0000\n Na Na2 1.0 0.2686220000000002 0.22777000000000017 0.7400160000000003 1.0000\n Na Na3 1.0 0.744536 0.757468 0.251897 1.0000\n Na Na4 1.0 0.49638 0.995313 0.247769 1.0000\n Na Na5 1.0 0.757674 0.7568050000000001 0.7542410000000004 1.0000\n Na Na6 1.0 0.9921970000000003 0.5032980000000001 0.7456730000000001 1.0000\n Ni Ni1 1.0 0.18896600000000005 0.9432630000000001 0.34738800000000014 1.0000\n Ni Ni2 1.0 0.30926600000000004 0.56347 0.651587 1.0000\n Ni Ni3 1.0 0.685208 0.44071200000000005 0.346447 1.0000\n Ni Ni4 1.0 0.806671 0.06278000000000002 0.655257 1.0000\n P P1 1.0 0.05022600000000001 0.8020080000000002 0.572625 1.0000\n P P2 1.0 0.5552310000000003 0.30737100000000017 0.575626 1.0000\n P P3 1.0 0.4476890000000001 0.7016980000000005 0.42779500000000015 1.0000\n P P4 1.0 0.9424350000000001 0.19321300000000002 0.4243370000000001 1.0000\n C C1 1.0 0.021014000000000067 0.7664850000000003 0.07271300000000001 1.0000\n C C2 1.0 0.47714800000000007 0.729916 0.9263820000000001 1.0000\n C C3 1.0 0.519402 0.26969 0.073283 1.0000\n C C4 1.0 0.987152 0.23051999999999992 0.927312 1.0000\n O O1 1.0 0.074538 0.321249 0.064457 1.0000\n O O2 1.0 0.013618000000000007 0.07555700000000004 0.323858 1.0000\n O O3 1.0 0.412618 0.15635300000000002 0.42878600000000006 1.0000\n O O4 1.0 0.314934 0.573009 0.46257100000000007 1.0000\n O O5 1.0 0.178172 0.934904 0.537242 1.0000\n O O6 1.0 0.09294000000000006 0.33669400000000005 0.5738500000000001 1.0000\n O O7 1.0 0.15017100000000003 0.7148370000000001 0.668433 1.0000\n O O8 1.0 0.472313 0.412418 0.673779 1.0000\n O O9 1.0 0.673612 0.2384239999999999 0.679012 1.0000\n O O10 1.0 0.03032300000000002 0.273201 0.825854 1.0000\n O O11 1.0 0.523347 0.774971 0.828534 1.0000\n O O12 1.0 0.333035 0.5877870000000001 0.866089 1.0000\n O O13 1.0 0.845792 0.08828399999999997 0.8717 1.0000\n O O14 1.0 0.43379000000000006 0.18207900000000016 0.935408 1.0000\n O O15 1.0 0.563403 0.814959 0.065395 1.0000\n O O16 1.0 0.16339 0.9078710000000001 0.130814 1.0000\n O O17 1.0 0.661317 0.41416500000000006 0.131948 1.0000\n O O18 1.0 0.474486 0.22468800000000008 0.17187000000000005 1.0000\n O O19 1.0 0.9766140000000001 0.721087 0.172223 1.0000\n O O20 1.0 0.34262000000000004 0.7826750000000003 0.32793300000000003 1.0000\n O O21 1.0 0.531651 0.5985980000000003 0.329232 1.0000\n O O22 1.0 0.8390620000000001 0.278648 0.32822100000000004 1.0000\n O O23 1.0 0.9049940000000001 0.6568780000000003 0.420711 1.0000\n O O24 1.0 0.806796 0.06621100000000002 0.46039800000000003 1.0000\n O O25 1.0 0.6842510000000002 0.44219200000000003 0.5408590000000001 1.0000\n O O26 1.0 0.594755 0.8447760000000003 0.577414 1.0000\n O O27 1.0 0.9670759999999994 0.906845 0.670859 1.0000\n O O28 1.0 0.9320479999999999 0.680706 0.934089 1.0000\n Ti Ti1 1.0 0.499529576 0.4126695680000001 0.5957553360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "540f38a3-615a-4297-9f5d-02f04e00d83e", "mp_id": "mp-642735", "action_prompt": "Insert a W atom in the line between atoms at indices 5 and 7, and the inserted atom must be 3.06 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4H8Pt2\n_chemical_formula_sum \"Rb4 H8 Pt2\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4H8Pt2W\n_chemical_formula_sum \"Rb4 H8 Pt2 W1\"\n_cell_length_a 5.8618533\n_cell_length_b 5.8618533\n_cell_length_c 8.40442138\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.49999999999999994 0.25 1.0000\n Rb Rb2 1.0 0.49999999999999994 0.0 0.7499999999999997 1.0000\n Rb Rb3 1.0 0.0 0.49999999999999994 0.7499999999999997 1.0000\n Rb Rb4 1.0 0.49999999999999994 0.0 0.25 1.0000\n H H1 1.0 0.49999999999999994 0.49999999999999994 0.3037572 1.0000\n H H2 1.0 0.0 0.0 0.8037572 1.0000\n H H3 1.0 0.49999999999999994 0.49999999999999994 0.6962428 1.0000\n H H4 1.0 0.0 0.0 0.19624279999999997 1.0000\n H H5 1.0 0.30068868 0.69931132 0.4999999999999999 1.0000\n H H6 1.0 0.69931132 0.30068868 0.4999999999999999 1.0000\n H H7 1.0 0.19931132 0.19931132 0.0 1.0000\n H H8 1.0 0.8006886800000003 0.8006886800000003 0.0 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.0 0.0 0.4392485599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "99e508fc-ee42-4fe8-a472-1447bdea0621", "mp_id": "mp-31180", "action_prompt": "Insert a P atom in the line between atoms at indices 5 and 6, and the inserted atom must be 2.08 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al8Ni2\n_chemical_formula_sum \"Dy2 Al8 Ni2\"\n_cell_length_a 4.04611252\n_cell_length_b 6.54957622\n_cell_length_c 7.92753761\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.78503715\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.88257285 0.25 0.7651447 1.0000\n Dy Dy2 1.0 0.11742715 0.75 0.2348553 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.07690461 0.25 0.15381122 1.0000\n Al Al4 1.0 0.9230953899999998 0.75 0.8461887799999999 1.0000\n Al Al5 1.0 0.68917396 0.05299974 0.37834891 1.0000\n Al Al6 1.0 0.31082603999999986 0.94700026 0.62165109 1.0000\n Al Al7 1.0 0.31082603999999986 0.55299974 0.62165109 1.0000\n Al Al8 1.0 0.68917396 0.4470002599999999 0.37834891 1.0000\n Ni Ni1 1.0 0.226137 0.25 0.45227401 1.0000\n Ni Ni2 1.0 0.7738629999999996 0.75 0.54772599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al8Ni2P\n_chemical_formula_sum \"Dy2 Al8 Ni2 P1\"\n_cell_length_a 4.04611252\n_cell_length_b 6.54957622\n_cell_length_c 7.92753761\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.78503715\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.88257285 0.25 0.7651447 1.0000\n Dy Dy2 1.0 0.11742715 0.75 0.2348553 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.07690461 0.25 0.15381122 1.0000\n Al Al4 1.0 0.9230953899999998 0.75 0.8461887799999999 1.0000\n Al Al5 1.0 0.68917396 0.05299974 0.37834891 1.0000\n Al Al6 1.0 0.31082603999999986 0.94700026 0.62165109 1.0000\n Al Al7 1.0 0.31082603999999986 0.55299974 0.62165109 1.0000\n Al Al8 1.0 0.68917396 0.4470002599999999 0.37834891 1.0000\n Ni Ni1 1.0 0.226137 0.25 0.45227401 1.0000\n Ni Ni2 1.0 0.7738629999999996 0.75 0.54772599 1.0000\n P P1 1.0 0.8393515180599997 0.50047390692 0.6787021065399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de2f0d3b-6653-4c2a-9d2f-e2434ff13894", "mp_id": "mp-1406703", "action_prompt": "Insert a Co atom in the line between atoms at indices 17 and 13, and the inserted atom must be 2.88 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co2O6F2\n_chemical_formula_sum \"Li8 Co2 O6 F2\"\n_cell_length_a 5.225015\n_cell_length_b 5.34709061\n_cell_length_c 7.7588422800000005\n_cell_angle_alpha 109.9820153\n_cell_angle_beta 82.91234078\n_cell_angle_gamma 113.64964108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73979 0.7586749999999997 0.9938209999999996 1.0000\n Li Li2 1.0 0.283746 0.8153389999999999 0.7807079999999996 1.0000\n Li Li3 1.0 0.24316499999999996 0.5114289999999999 0.583363 1.0000\n Li Li4 1.0 0.7541440000000001 0.926803 0.5580309999999999 1.0000\n Li Li5 1.0 0.244797 0.05284099999999993 0.42707799999999985 1.0000\n Li Li6 1.0 0.770451 0.486769 0.421684 1.0000\n Li Li7 1.0 0.726324 0.18576599999999996 0.214314 1.0000\n Li Li8 1.0 0.24712900000000002 0.252631 0.000286 1.0000\n Co Co1 1.0 0.740707 0.408294 0.794126 1.0000\n Co Co2 1.0 0.3049120000000001 0.602652 0.24249199999999993 1.0000\n O O1 1.0 0.8344509999999997 0.1617459999999999 0.985472 1.0000\n O O2 1.0 0.501507 0.5829959999999998 0.8011349999999997 1.0000\n O O3 1.0 0.9838489999999998 0.688834 0.606988 1.0000\n O O4 1.0 0.459996 0.838965 0.3755649999999998 1.0000\n O O5 1.0 0.011532000000000018 0.301098 0.398172 1.0000\n O O6 1.0 0.501056 0.42605199999999993 0.1928429999999999 1.0000\n F F1 1.0 0.506572 0.18290399999999982 0.6213019999999997 1.0000\n F F2 1.0 0.14587199999999986 0.8162059999999999 0.0026159999999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co2O6F2Co\n_chemical_formula_sum \"Li8 Co3 O6 F2\"\n_cell_length_a 5.225015\n_cell_length_b 5.34709061\n_cell_length_c 7.7588422800000005\n_cell_angle_alpha 109.9820153\n_cell_angle_beta 82.91234078\n_cell_angle_gamma 113.64964108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73979 0.7586749999999997 0.9938209999999996 1.0000\n Li Li2 1.0 0.283746 0.8153389999999999 0.7807079999999996 1.0000\n Li Li3 1.0 0.24316499999999996 0.5114289999999999 0.583363 1.0000\n Li Li4 1.0 0.7541440000000001 0.926803 0.5580309999999999 1.0000\n Li Li5 1.0 0.244797 0.05284099999999993 0.42707799999999985 1.0000\n Li Li6 1.0 0.770451 0.486769 0.421684 1.0000\n Li Li7 1.0 0.726324 0.18576599999999996 0.214314 1.0000\n Li Li8 1.0 0.24712900000000002 0.252631 0.000286 1.0000\n Co Co1 1.0 0.740707 0.408294 0.794126 1.0000\n Co Co2 1.0 0.3049120000000001 0.602652 0.24249199999999993 1.0000\n O O1 1.0 0.8344509999999997 0.1617459999999999 0.985472 1.0000\n O O2 1.0 0.501507 0.5829959999999998 0.8011349999999997 1.0000\n O O3 1.0 0.9838489999999998 0.688834 0.606988 1.0000\n O O4 1.0 0.459996 0.838965 0.3755649999999998 1.0000\n O O5 1.0 0.011532000000000018 0.301098 0.398172 1.0000\n O O6 1.0 0.501056 0.42605199999999993 0.1928429999999999 1.0000\n F F1 1.0 0.506572 0.18290399999999982 0.6213019999999997 1.0000\n F F2 1.0 0.14587199999999986 0.8162059999999999 0.0026159999999999985 1.0000\n Co Co3 1.0 0.4087937879999999 0.8352552829999998 0.31477431299999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c82a6ec-80ff-44aa-b57d-654fb15d351d", "mp_id": "mp-849398", "action_prompt": "Insert a Fl atom in the line between atoms at indices 1 and 79, and the inserted atom must be 1.91 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li20Mn8P12O48\n_chemical_formula_sum \"Li20 Mn8 P12 O48\"\n_cell_length_a 8.88905\n_cell_length_b 8.731993\n_cell_length_c 15.194232\n_cell_angle_alpha 55.958151120000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9011279999999999 0.6096570000000001 0.30850399999999994 1.0000\n Li Li2 1.0 0.274959 0.6252380000000001 0.25300999999999996 1.0000\n Li Li3 1.0 0.324717 0.868494 0.035604 1.0000\n Li Li4 1.0 0.476533 0.2783690000000001 0.6483639999999999 1.0000\n Li Li5 1.0 0.225433 0.9811380000000004 0.8191559999999998 1.0000\n Li Li6 1.0 0.725433 0.018862000000000115 0.6808439999999999 1.0000\n Li Li7 1.0 0.824717 0.131506 0.464396 1.0000\n Li Li8 1.0 0.774959 0.37476199999999993 0.2469899999999999 1.0000\n Li Li9 1.0 0.401128 0.39034299999999994 0.191496 1.0000\n Li Li10 1.0 0.976533 0.7216310000000004 0.8516359999999996 1.0000\n Li Li11 1.0 0.023467 0.2783689999999999 0.14836399999999997 1.0000\n Li Li12 1.0 0.598872 0.609657 0.8085039999999999 1.0000\n Li Li13 1.0 0.225041 0.6252380000000002 0.7530099999999997 1.0000\n Li Li14 1.0 0.175283 0.868494 0.535604 1.0000\n Li Li15 1.0 0.274567 0.9811380000000002 0.31915599999999994 1.0000\n Li Li16 1.0 0.774567 0.01886200000000001 0.18084399999999998 1.0000\n Li Li17 1.0 0.5234669999999999 0.721631 0.351636 1.0000\n Li Li18 1.0 0.6752829999999997 0.1315059999999999 0.964396 1.0000\n Li Li19 1.0 0.725041 0.374762 0.7469899999999999 1.0000\n Li Li20 1.0 0.098872 0.39034300000000016 0.6914959999999998 1.0000\n Mn Mn1 1.0 0.9570379999999999 0.6612799999999996 0.096315 1.0000\n Mn Mn2 1.0 0.457038 0.33871999999999997 0.40368499999999996 1.0000\n Mn Mn3 1.0 0.050354 0.14754400000000015 0.6059629999999998 1.0000\n Mn Mn4 1.0 0.550354 0.8524560000000003 0.8940369999999996 1.0000\n Mn Mn5 1.0 0.4496459999999999 0.147544 0.105963 1.0000\n Mn Mn6 1.0 0.949646 0.8524559999999994 0.394037 1.0000\n Mn Mn7 1.0 0.542962 0.66128 0.5963149999999999 1.0000\n Mn Mn8 1.0 0.042962 0.33872000000000013 0.9036849999999997 1.0000\n P P1 1.0 0.748359 0.4377599999999999 0.5064589999999999 1.0000\n P P2 1.0 0.61102 0.745079 0.15287299999999998 1.0000\n P P3 1.0 0.892878 0.054448000000000184 0.8426179999999999 1.0000\n P P4 1.0 0.11102 0.2549210000000001 0.34712699999999996 1.0000\n P P5 1.0 0.392878 0.9455520000000004 0.6573819999999997 1.0000\n P P6 1.0 0.24835899999999997 0.56224 0.9935409999999997 1.0000\n P P7 1.0 0.7516409999999998 0.4377599999999998 0.0064589999999999995 1.0000\n P P8 1.0 0.607122 0.05444799999999998 0.342618 1.0000\n P P9 1.0 0.8889799999999998 0.7450790000000003 0.6528729999999998 1.0000\n P P10 1.0 0.107122 0.945552 0.157382 1.0000\n P P11 1.0 0.3889799999999998 0.25492100000000023 0.8471269999999997 1.0000\n P P12 1.0 0.251641 0.56224 0.493541 1.0000\n O O1 1.0 0.133102 0.410294 0.555832 1.0000\n O O2 1.0 0.136299 0.80309 0.126893 1.0000\n O O3 1.0 0.3151459999999998 0.5725119999999997 0.39479999999999993 1.0000\n O O4 1.0 0.406712 0.12777400000000028 0.8053999999999997 1.0000\n O O5 1.0 0.6202089999999998 0.48398200000000025 0.4259089999999998 1.0000\n O O6 1.0 0.607725 0.865873 0.02957099999999999 1.0000\n O O7 1.0 0.7660269999999999 0.6445370000000001 0.1915159999999999 1.0000\n O O8 1.0 0.019545 0.13361400000000012 0.7570589999999999 1.0000\n O O9 1.0 0.7400459999999998 0.03586300000000013 0.8003619999999999 1.0000\n O O10 1.0 0.815369 0.24255600000000013 0.5458569999999999 1.0000\n O O11 1.0 0.47889599999999993 0.603855 0.197799 1.0000\n O O12 1.0 0.948028 0.8629710000000003 0.9344329999999996 1.0000\n O O13 1.0 0.9788959999999999 0.39614500000000014 0.30220099999999994 1.0000\n O O14 1.0 0.448028 0.1370290000000001 0.5655669999999999 1.0000\n O O15 1.0 0.266027 0.35546300000000003 0.3084839999999999 1.0000\n O O16 1.0 0.10772499999999996 0.13412700000000005 0.4704289999999999 1.0000\n O O17 1.0 0.315369 0.7574439999999997 0.9541429999999999 1.0000\n O O18 1.0 0.24004599999999998 0.964137 0.6996379999999998 1.0000\n O O19 1.0 0.519545 0.866386 0.7429409999999996 1.0000\n O O20 1.0 0.120209 0.5160179999999998 0.074091 1.0000\n O O21 1.0 0.815146 0.427488 0.10519999999999996 1.0000\n O O22 1.0 0.6362989999999998 0.19691000000000014 0.37310699999999986 1.0000\n O O23 1.0 0.9067119999999999 0.8722259999999996 0.6946 1.0000\n O O24 1.0 0.633102 0.5897060000000002 0.9441679999999998 1.0000\n O O25 1.0 0.366898 0.41029399999999994 0.05583199999999999 1.0000\n O O26 1.0 0.093288 0.12777400000000003 0.3054 1.0000\n O O27 1.0 0.36370099999999994 0.8030900000000001 0.626893 1.0000\n O O28 1.0 0.184854 0.5725119999999999 0.8947999999999997 1.0000\n O O29 1.0 0.879791 0.48398200000000013 0.9259089999999999 1.0000\n O O30 1.0 0.480455 0.13361400000000007 0.2570589999999999 1.0000\n O O31 1.0 0.759954 0.035863000000000034 0.30036199999999996 1.0000\n O O32 1.0 0.6846309999999998 0.24255599999999997 0.04585699999999998 1.0000\n O O33 1.0 0.8922749999999998 0.8658729999999999 0.529571 1.0000\n O O34 1.0 0.733973 0.6445370000000004 0.6915159999999998 1.0000\n O O35 1.0 0.551972 0.862971 0.434433 1.0000\n O O36 1.0 0.021104 0.603855 0.697799 1.0000\n O O37 1.0 0.051972 0.13702900000000004 0.065567 1.0000\n O O38 1.0 0.521104 0.39614499999999997 0.802201 1.0000\n O O39 1.0 0.184631 0.757444 0.454143 1.0000\n O O40 1.0 0.259954 0.964137 0.19963799999999998 1.0000\n O O41 1.0 0.980455 0.866386 0.2429409999999999 1.0000\n O O42 1.0 0.23397299999999996 0.35546300000000003 0.8084839999999999 1.0000\n O O43 1.0 0.3922749999999999 0.13412699999999997 0.970429 1.0000\n O O44 1.0 0.37979099999999993 0.516018 0.574091 1.0000\n O O45 1.0 0.593288 0.8722259999999997 0.19459999999999997 1.0000\n O O46 1.0 0.684854 0.427488 0.6052 1.0000\n O O47 1.0 0.863701 0.1969100000000003 0.8731069999999997 1.0000\n O O48 1.0 0.866898 0.589706 0.44416799999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li20Mn8P12O48Fl\n_chemical_formula_sum \"Li20 Mn8 P12 O48 Fl1\"\n_cell_length_a 8.88905\n_cell_length_b 8.731993\n_cell_length_c 15.194232\n_cell_angle_alpha 55.958151120000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9011279999999999 0.6096570000000001 0.30850399999999994 1.0000\n Li Li2 1.0 0.274959 0.6252380000000001 0.25300999999999996 1.0000\n Li Li3 1.0 0.324717 0.868494 0.035604 1.0000\n Li Li4 1.0 0.476533 0.2783690000000001 0.6483639999999999 1.0000\n Li Li5 1.0 0.225433 0.9811380000000004 0.8191559999999998 1.0000\n Li Li6 1.0 0.725433 0.018862000000000115 0.6808439999999999 1.0000\n Li Li7 1.0 0.824717 0.131506 0.464396 1.0000\n Li Li8 1.0 0.774959 0.37476199999999993 0.2469899999999999 1.0000\n Li Li9 1.0 0.401128 0.39034299999999994 0.191496 1.0000\n Li Li10 1.0 0.976533 0.7216310000000004 0.8516359999999996 1.0000\n Li Li11 1.0 0.023467 0.2783689999999999 0.14836399999999997 1.0000\n Li Li12 1.0 0.598872 0.609657 0.8085039999999999 1.0000\n Li Li13 1.0 0.225041 0.6252380000000002 0.7530099999999997 1.0000\n Li Li14 1.0 0.175283 0.868494 0.535604 1.0000\n Li Li15 1.0 0.274567 0.9811380000000002 0.31915599999999994 1.0000\n Li Li16 1.0 0.774567 0.01886200000000001 0.18084399999999998 1.0000\n Li Li17 1.0 0.5234669999999999 0.721631 0.351636 1.0000\n Li Li18 1.0 0.6752829999999997 0.1315059999999999 0.964396 1.0000\n Li Li19 1.0 0.725041 0.374762 0.7469899999999999 1.0000\n Li Li20 1.0 0.098872 0.39034300000000016 0.6914959999999998 1.0000\n Mn Mn1 1.0 0.9570379999999999 0.6612799999999996 0.096315 1.0000\n Mn Mn2 1.0 0.457038 0.33871999999999997 0.40368499999999996 1.0000\n Mn Mn3 1.0 0.050354 0.14754400000000015 0.6059629999999998 1.0000\n Mn Mn4 1.0 0.550354 0.8524560000000003 0.8940369999999996 1.0000\n Mn Mn5 1.0 0.4496459999999999 0.147544 0.105963 1.0000\n Mn Mn6 1.0 0.949646 0.8524559999999994 0.394037 1.0000\n Mn Mn7 1.0 0.542962 0.66128 0.5963149999999999 1.0000\n Mn Mn8 1.0 0.042962 0.33872000000000013 0.9036849999999997 1.0000\n P P1 1.0 0.748359 0.4377599999999999 0.5064589999999999 1.0000\n P P2 1.0 0.61102 0.745079 0.15287299999999998 1.0000\n P P3 1.0 0.892878 0.054448000000000184 0.8426179999999999 1.0000\n P P4 1.0 0.11102 0.2549210000000001 0.34712699999999996 1.0000\n P P5 1.0 0.392878 0.9455520000000004 0.6573819999999997 1.0000\n P P6 1.0 0.24835899999999997 0.56224 0.9935409999999997 1.0000\n P P7 1.0 0.7516409999999998 0.4377599999999998 0.0064589999999999995 1.0000\n P P8 1.0 0.607122 0.05444799999999998 0.342618 1.0000\n P P9 1.0 0.8889799999999998 0.7450790000000003 0.6528729999999998 1.0000\n P P10 1.0 0.107122 0.945552 0.157382 1.0000\n P P11 1.0 0.3889799999999998 0.25492100000000023 0.8471269999999997 1.0000\n P P12 1.0 0.251641 0.56224 0.493541 1.0000\n O O1 1.0 0.133102 0.410294 0.555832 1.0000\n O O2 1.0 0.136299 0.80309 0.126893 1.0000\n O O3 1.0 0.3151459999999998 0.5725119999999997 0.39479999999999993 1.0000\n O O4 1.0 0.406712 0.12777400000000028 0.8053999999999997 1.0000\n O O5 1.0 0.6202089999999998 0.48398200000000025 0.4259089999999998 1.0000\n O O6 1.0 0.607725 0.865873 0.02957099999999999 1.0000\n O O7 1.0 0.7660269999999999 0.6445370000000001 0.1915159999999999 1.0000\n O O8 1.0 0.019545 0.13361400000000012 0.7570589999999999 1.0000\n O O9 1.0 0.7400459999999998 0.03586300000000013 0.8003619999999999 1.0000\n O O10 1.0 0.815369 0.24255600000000013 0.5458569999999999 1.0000\n O O11 1.0 0.47889599999999993 0.603855 0.197799 1.0000\n O O12 1.0 0.948028 0.8629710000000003 0.9344329999999996 1.0000\n O O13 1.0 0.9788959999999999 0.39614500000000014 0.30220099999999994 1.0000\n O O14 1.0 0.448028 0.1370290000000001 0.5655669999999999 1.0000\n O O15 1.0 0.266027 0.35546300000000003 0.3084839999999999 1.0000\n O O16 1.0 0.10772499999999996 0.13412700000000005 0.4704289999999999 1.0000\n O O17 1.0 0.315369 0.7574439999999997 0.9541429999999999 1.0000\n O O18 1.0 0.24004599999999998 0.964137 0.6996379999999998 1.0000\n O O19 1.0 0.519545 0.866386 0.7429409999999996 1.0000\n O O20 1.0 0.120209 0.5160179999999998 0.074091 1.0000\n O O21 1.0 0.815146 0.427488 0.10519999999999996 1.0000\n O O22 1.0 0.6362989999999998 0.19691000000000014 0.37310699999999986 1.0000\n O O23 1.0 0.9067119999999999 0.8722259999999996 0.6946 1.0000\n O O24 1.0 0.633102 0.5897060000000002 0.9441679999999998 1.0000\n O O25 1.0 0.366898 0.41029399999999994 0.05583199999999999 1.0000\n O O26 1.0 0.093288 0.12777400000000003 0.3054 1.0000\n O O27 1.0 0.36370099999999994 0.8030900000000001 0.626893 1.0000\n O O28 1.0 0.184854 0.5725119999999999 0.8947999999999997 1.0000\n O O29 1.0 0.879791 0.48398200000000013 0.9259089999999999 1.0000\n O O30 1.0 0.480455 0.13361400000000007 0.2570589999999999 1.0000\n O O31 1.0 0.759954 0.035863000000000034 0.30036199999999996 1.0000\n O O32 1.0 0.6846309999999998 0.24255599999999997 0.04585699999999998 1.0000\n O O33 1.0 0.8922749999999998 0.8658729999999999 0.529571 1.0000\n O O34 1.0 0.733973 0.6445370000000004 0.6915159999999998 1.0000\n O O35 1.0 0.551972 0.862971 0.434433 1.0000\n O O36 1.0 0.021104 0.603855 0.697799 1.0000\n O O37 1.0 0.051972 0.13702900000000004 0.065567 1.0000\n O O38 1.0 0.521104 0.39614499999999997 0.802201 1.0000\n O O39 1.0 0.184631 0.757444 0.454143 1.0000\n O O40 1.0 0.259954 0.964137 0.19963799999999998 1.0000\n O O41 1.0 0.980455 0.866386 0.2429409999999999 1.0000\n O O42 1.0 0.23397299999999996 0.35546300000000003 0.8084839999999999 1.0000\n O O43 1.0 0.3922749999999999 0.13412699999999997 0.970429 1.0000\n O O44 1.0 0.37979099999999993 0.516018 0.574091 1.0000\n O O45 1.0 0.593288 0.8722259999999997 0.19459999999999997 1.0000\n O O46 1.0 0.684854 0.427488 0.6052 1.0000\n O O47 1.0 0.863701 0.1969100000000003 0.8731069999999997 1.0000\n O O48 1.0 0.866898 0.589706 0.44416799999999995 1.0000\n Fl Fl1 1.0 0.26394533 0.8739898659999998 0.213834952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09dc784d-57d2-41ed-8478-1106dc3632d7", "mp_id": "mp-1046244", "action_prompt": "Insert a C atom in the line between atoms at indices 11 and 12, and the inserted atom must be 3.67 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Bi2P4O16\n_chemical_formula_sum \"Sr2 Bi2 P4 O16\"\n_cell_length_a 5.517599\n_cell_length_b 7.22489438\n_cell_length_c 9.74518414\n_cell_angle_alpha 106.94443890999999\n_cell_angle_beta 97.78745957\n_cell_angle_gamma 97.70727401\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.238548 0.8035069999999999 0.061462 1.0000\n Sr Sr2 1.0 0.761452 0.196493 0.938538 1.0000\n Bi Bi1 1.0 0.677787 0.7985420000000001 0.558377 1.0000\n Bi Bi2 1.0 0.322213 0.20145800000000003 0.44162300000000004 1.0000\n P P1 1.0 0.361437 0.394129 0.20113 1.0000\n P P2 1.0 0.638563 0.605871 0.79887 1.0000\n P P3 1.0 0.8106340000000001 0.01842400000000001 0.284896 1.0000\n P P4 1.0 0.18936600000000003 0.9815760000000001 0.715104 1.0000\n O O1 1.0 0.8479089999999999 0.5498380000000003 0.8917189999999999 1.0000\n O O2 1.0 0.59028 0.43953 0.133848 1.0000\n O O3 1.0 0.697964 0.8254740000000002 0.804388 1.0000\n O O4 1.0 0.970674 0.09279499999999999 0.688087 1.0000\n O O5 1.0 0.40972 0.56047 0.866152 1.0000\n O O6 1.0 0.08522900000000001 0.760954 0.620999 1.0000\n O O7 1.0 0.9147709999999998 0.23904600000000004 0.379001 1.0000\n O O8 1.0 0.271232 0.013837999999999975 0.878692 1.0000\n O O9 1.0 0.302036 0.17452600000000001 0.195612 1.0000\n O O10 1.0 0.728768 0.986162 0.12130799999999999 1.0000\n O O11 1.0 0.152091 0.450162 0.108281 1.0000\n O O12 1.0 0.39912 0.509991 0.36577 1.0000\n O O13 1.0 0.60088 0.490009 0.63423 1.0000\n O O14 1.0 0.5801070000000002 0.9441810000000002 0.347404 1.0000\n O O15 1.0 0.029325999999999974 0.907205 0.311913 1.0000\n O O16 1.0 0.419893 0.05581900000000001 0.652596 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Bi2P4O16C\n_chemical_formula_sum \"Sr2 Bi2 P4 O16 C1\"\n_cell_length_a 5.517599\n_cell_length_b 7.22489438\n_cell_length_c 9.74518414\n_cell_angle_alpha 106.94443890999999\n_cell_angle_beta 97.78745957\n_cell_angle_gamma 97.70727401\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.238548 0.8035069999999999 0.061462 1.0000\n Sr Sr2 1.0 0.761452 0.196493 0.938538 1.0000\n Bi Bi1 1.0 0.677787 0.7985420000000001 0.558377 1.0000\n Bi Bi2 1.0 0.322213 0.20145800000000003 0.44162300000000004 1.0000\n P P1 1.0 0.361437 0.394129 0.20113 1.0000\n P P2 1.0 0.638563 0.605871 0.79887 1.0000\n P P3 1.0 0.8106340000000001 0.01842400000000001 0.284896 1.0000\n P P4 1.0 0.18936600000000003 0.9815760000000001 0.715104 1.0000\n O O1 1.0 0.8479089999999999 0.5498380000000003 0.8917189999999999 1.0000\n O O2 1.0 0.59028 0.43953 0.133848 1.0000\n O O3 1.0 0.697964 0.8254740000000002 0.804388 1.0000\n O O4 1.0 0.970674 0.09279499999999999 0.688087 1.0000\n O O5 1.0 0.40972 0.56047 0.866152 1.0000\n O O6 1.0 0.08522900000000001 0.760954 0.620999 1.0000\n O O7 1.0 0.9147709999999998 0.23904600000000004 0.379001 1.0000\n O O8 1.0 0.271232 0.013837999999999975 0.878692 1.0000\n O O9 1.0 0.302036 0.17452600000000001 0.195612 1.0000\n O O10 1.0 0.728768 0.986162 0.12130799999999999 1.0000\n O O11 1.0 0.152091 0.450162 0.108281 1.0000\n O O12 1.0 0.39912 0.509991 0.36577 1.0000\n O O13 1.0 0.60088 0.490009 0.63423 1.0000\n O O14 1.0 0.5801070000000002 0.9441810000000002 0.347404 1.0000\n O O15 1.0 0.029325999999999974 0.907205 0.311913 1.0000\n O O16 1.0 0.419893 0.05581900000000001 0.652596 1.0000\n C C1 1.0 0.557250902 0.437471475 0.819320905 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53d6a1ba-46d5-4e82-acf9-70cf91a98ea8", "mp_id": "mp-1305999", "action_prompt": "Insert a Li atom in the line between atoms at indices 6 and 7, and the inserted atom must be 2.52 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3TiNi4O8\n_chemical_formula_sum \"Li3 Ti1 Ni4 O8\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3TiNi4O8Li\n_chemical_formula_sum \"Li4 Ti1 Ni4 O8\"\n_cell_length_a 5.89780767\n_cell_length_b 5.90359853\n_cell_length_c 5.91950147\n_cell_angle_alpha 119.91030386999999\n_cell_angle_beta 59.75634118\n_cell_angle_gamma 90.45492733999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9999830000000002 0.50002 6e-06 1.0000\n Li Li2 1.0 0.49994299999999997 0.500029 0.500018 1.0000\n Li Li3 1.0 1.7999999999987112e-05 0.5000020000000001 0.500017 1.0000\n Ti Ti1 1.0 0.499979 3.7000000000000005e-05 3.4e-05 1.0000\n Ni Ni1 1.0 2.1999999999906992e-05 0.999617 0.9998100000000001 1.0000\n Ni Ni2 1.0 0.999984 0.00010599999999997155 0.49992699999999995 1.0000\n Ni Ni3 1.0 0.499826 0.5002890000000001 1.2e-05 1.0000\n Ni Ni4 1.0 0.500126 0.999802 0.500151 1.0000\n O O1 1.0 0.754374 0.7763370000000002 0.521642 1.0000\n O O2 1.0 0.24569000000000005 0.22358600000000006 0.478317 1.0000\n O O3 1.0 0.2343269999999999 0.7716790000000006 0.5000730000000002 1.0000\n O O4 1.0 0.7658280000000001 0.22837600000000002 0.499976 1.0000\n O O5 1.0 0.2696259999999999 0.7538310000000003 0.9839520000000002 1.0000\n O O6 1.0 0.7351610000000001 0.76482 0.00291 1.0000\n O O7 1.0 0.2648140000000001 0.2352819999999999 0.9970789999999999 1.0000\n O O8 1.0 0.730299 0.246186 0.016077 1.0000\n Li Li4 1.0 0.5000813 0.925374563 0.42563028900000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd509205-ae55-4889-b054-23f4480607c6", "mp_id": "mp-1228296", "action_prompt": "Insert a Fl atom in the line between atoms at indices 11 and 9, and the inserted atom must be 1.61 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs10Re12S16Cl14\n_chemical_formula_sum \"Cs10 Re12 S16 Cl14\"\n_cell_length_a 19.27988906\n_cell_length_b 19.27988906\n_cell_length_c 19.27988893\n_cell_angle_alpha 30.276571750000013\n_cell_angle_beta 30.276571750000013\n_cell_angle_gamma 30.276570599999975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.561193 0.93933 0.250425 1.0000\n Cs Cs2 1.0 0.25042499999999984 0.561193 0.9393300000000001 1.0000\n Cs Cs3 1.0 0.93933 0.2504250000000001 0.561193 1.0000\n Cs Cs4 1.0 0.750425 0.43933 0.061193000000000004 1.0000\n Cs Cs5 1.0 0.06119300000000012 0.7504249999999999 0.43933 1.0000\n Cs Cs6 1.0 0.43933000000000016 0.06119300000000001 0.750425 1.0000\n Cs Cs7 1.0 0.8366440000000009 0.8366440000000002 0.836644 1.0000\n Cs Cs8 1.0 0.336644 0.336644 0.336644 1.0000\n Cs Cs9 1.0 0.16187899999999997 0.161879 0.161879 1.0000\n Cs Cs10 1.0 0.6618789999999999 0.6618790000000001 0.661879 1.0000\n Re Re1 1.0 0.46063800000000005 0.63979 0.341295 1.0000\n Re Re2 1.0 0.34129500000000007 0.46063800000000005 0.63979 1.0000\n Re Re3 1.0 0.6397900000000002 0.341295 0.460638 1.0000\n Re Re4 1.0 0.841295 0.13979 0.960638 1.0000\n Re Re5 1.0 0.9606380000000002 0.841295 0.13979 1.0000\n Re Re6 1.0 0.13978999999999986 0.960638 0.841295 1.0000\n Re Re7 1.0 0.5390229999999999 0.3604000000000001 0.658962 1.0000\n Re Re8 1.0 0.658962 0.539023 0.3604 1.0000\n Re Re9 1.0 0.3604 0.658962 0.539023 1.0000\n Re Re10 1.0 0.15896199999999985 0.8604000000000002 0.039023 1.0000\n Re Re11 1.0 0.03902300000000001 0.15896199999999988 0.8604000000000002 1.0000\n Re Re12 1.0 0.8604 0.039023 0.158962 1.0000\n S S1 1.0 0.18821599999999997 0.740188 0.518081 1.0000\n S S2 1.0 0.5180810000000001 0.18821600000000002 0.740188 1.0000\n S S3 1.0 0.7401880000000001 0.518081 0.188216 1.0000\n S S4 1.0 0.018081000000000024 0.240188 0.688216 1.0000\n S S5 1.0 0.6882160000000002 0.01808100000000002 0.24018799999999998 1.0000\n S S6 1.0 0.24018799999999998 0.688216 0.018081 1.0000\n S S7 1.0 0.8120160000000003 0.259761 0.481962 1.0000\n S S8 1.0 0.48196200000000006 0.812016 0.259761 1.0000\n S S9 1.0 0.25976100000000013 0.48196200000000006 0.812016 1.0000\n S S10 1.0 0.9819619999999999 0.7597609999999999 0.3120160000000001 1.0000\n S S11 1.0 0.3120160000000002 0.981962 0.759761 1.0000\n S S12 1.0 0.7597610000000001 0.31201600000000007 0.981962 1.0000\n S S13 1.0 0.44613200000000014 0.446132 0.446132 1.0000\n S S14 1.0 0.9461320000000001 0.946132 0.946132 1.0000\n S S15 1.0 0.5538820000000001 0.553882 0.553882 1.0000\n S S16 1.0 0.05388199999999998 0.053882000000000006 0.05388200000000002 1.0000\n Cl Cl1 1.0 0.40196200000000004 0.825626 0.136892 1.0000\n Cl Cl2 1.0 0.13689200000000012 0.401962 0.825626 1.0000\n Cl Cl3 1.0 0.8256260000000002 0.13689199999999999 0.4019620000000001 1.0000\n Cl Cl4 1.0 0.6368920000000001 0.325626 0.901962 1.0000\n Cl Cl5 1.0 0.9019620000000013 0.636892 0.325626 1.0000\n Cl Cl6 1.0 0.3256259999999999 0.901962 0.636892 1.0000\n Cl Cl7 1.0 0.5943940000000003 0.17476399999999992 0.8666840000000002 1.0000\n Cl Cl8 1.0 0.8666840000000001 0.594394 0.174764 1.0000\n Cl Cl9 1.0 0.17476400000000009 0.866684 0.594394 1.0000\n Cl Cl10 1.0 0.36668400000000007 0.674764 0.094394 1.0000\n Cl Cl11 1.0 0.09439399999999999 0.366684 0.674764 1.0000\n Cl Cl12 1.0 0.6747640000000003 0.094394 0.366684 1.0000\n Cl Cl13 1.0 0.770042 0.770042 0.770042 1.0000\n Cl Cl14 1.0 0.2700419999999999 0.270042 0.270042 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs10Re12S16Cl14Fl\n_chemical_formula_sum \"Cs10 Re12 S16 Cl14 Fl1\"\n_cell_length_a 19.27988906\n_cell_length_b 19.27988906\n_cell_length_c 19.27988893\n_cell_angle_alpha 30.276571750000013\n_cell_angle_beta 30.276571750000013\n_cell_angle_gamma 30.276570599999975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.561193 0.93933 0.250425 1.0000\n Cs Cs2 1.0 0.25042499999999984 0.561193 0.9393300000000001 1.0000\n Cs Cs3 1.0 0.93933 0.2504250000000001 0.561193 1.0000\n Cs Cs4 1.0 0.750425 0.43933 0.061193000000000004 1.0000\n Cs Cs5 1.0 0.06119300000000012 0.7504249999999999 0.43933 1.0000\n Cs Cs6 1.0 0.43933000000000016 0.06119300000000001 0.750425 1.0000\n Cs Cs7 1.0 0.8366440000000009 0.8366440000000002 0.836644 1.0000\n Cs Cs8 1.0 0.336644 0.336644 0.336644 1.0000\n Cs Cs9 1.0 0.16187899999999997 0.161879 0.161879 1.0000\n Cs Cs10 1.0 0.6618789999999999 0.6618790000000001 0.661879 1.0000\n Re Re1 1.0 0.46063800000000005 0.63979 0.341295 1.0000\n Re Re2 1.0 0.34129500000000007 0.46063800000000005 0.63979 1.0000\n Re Re3 1.0 0.6397900000000002 0.341295 0.460638 1.0000\n Re Re4 1.0 0.841295 0.13979 0.960638 1.0000\n Re Re5 1.0 0.9606380000000002 0.841295 0.13979 1.0000\n Re Re6 1.0 0.13978999999999986 0.960638 0.841295 1.0000\n Re Re7 1.0 0.5390229999999999 0.3604000000000001 0.658962 1.0000\n Re Re8 1.0 0.658962 0.539023 0.3604 1.0000\n Re Re9 1.0 0.3604 0.658962 0.539023 1.0000\n Re Re10 1.0 0.15896199999999985 0.8604000000000002 0.039023 1.0000\n Re Re11 1.0 0.03902300000000001 0.15896199999999988 0.8604000000000002 1.0000\n Re Re12 1.0 0.8604 0.039023 0.158962 1.0000\n S S1 1.0 0.18821599999999997 0.740188 0.518081 1.0000\n S S2 1.0 0.5180810000000001 0.18821600000000002 0.740188 1.0000\n S S3 1.0 0.7401880000000001 0.518081 0.188216 1.0000\n S S4 1.0 0.018081000000000024 0.240188 0.688216 1.0000\n S S5 1.0 0.6882160000000002 0.01808100000000002 0.24018799999999998 1.0000\n S S6 1.0 0.24018799999999998 0.688216 0.018081 1.0000\n S S7 1.0 0.8120160000000003 0.259761 0.481962 1.0000\n S S8 1.0 0.48196200000000006 0.812016 0.259761 1.0000\n S S9 1.0 0.25976100000000013 0.48196200000000006 0.812016 1.0000\n S S10 1.0 0.9819619999999999 0.7597609999999999 0.3120160000000001 1.0000\n S S11 1.0 0.3120160000000002 0.981962 0.759761 1.0000\n S S12 1.0 0.7597610000000001 0.31201600000000007 0.981962 1.0000\n S S13 1.0 0.44613200000000014 0.446132 0.446132 1.0000\n S S14 1.0 0.9461320000000001 0.946132 0.946132 1.0000\n S S15 1.0 0.5538820000000001 0.553882 0.553882 1.0000\n S S16 1.0 0.05388199999999998 0.053882000000000006 0.05388200000000002 1.0000\n Cl Cl1 1.0 0.40196200000000004 0.825626 0.136892 1.0000\n Cl Cl2 1.0 0.13689200000000012 0.401962 0.825626 1.0000\n Cl Cl3 1.0 0.8256260000000002 0.13689199999999999 0.4019620000000001 1.0000\n Cl Cl4 1.0 0.6368920000000001 0.325626 0.901962 1.0000\n Cl Cl5 1.0 0.9019620000000013 0.636892 0.325626 1.0000\n Cl Cl6 1.0 0.3256259999999999 0.901962 0.636892 1.0000\n Cl Cl7 1.0 0.5943940000000003 0.17476399999999992 0.8666840000000002 1.0000\n Cl Cl8 1.0 0.8666840000000001 0.594394 0.174764 1.0000\n Cl Cl9 1.0 0.17476400000000009 0.866684 0.594394 1.0000\n Cl Cl10 1.0 0.36668400000000007 0.674764 0.094394 1.0000\n Cl Cl11 1.0 0.09439399999999999 0.366684 0.674764 1.0000\n Cl Cl12 1.0 0.6747640000000003 0.094394 0.366684 1.0000\n Cl Cl13 1.0 0.770042 0.770042 0.770042 1.0000\n Cl Cl14 1.0 0.2700419999999999 0.270042 0.270042 1.0000\n Fl Fl1 1.0 0.392267856 0.492635319 0.643302151 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c33863f0-9776-4730-89a4-f85f36543cd3", "mp_id": "mp-1030404", "action_prompt": "Insert a W atom in the line between atoms at indices 1 and 3, and the inserted atom must be 18.67 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Mo3WSe2S2\n_chemical_formula_sum \"Te4 Mo3 W1 Se2 S2\"\n_cell_length_a 3.4009808\n_cell_length_b 3.4009808000000006\n_cell_length_c 38.652358\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001554000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.706225 1.0000\n Te Te2 1.0 0.6666670000000002 0.333333 0.045546 1.0000\n Te Te3 1.0 0.6666670000000002 0.333333 0.142274 1.0000\n Te Te4 1.0 0.3333330000000001 0.666667 0.60881 1.0000\n Mo Mo1 1.0 0.3333330000000001 0.666667 0.093905 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.666667 0.46967899999999996 1.0000\n Mo Mo3 1.0 0.6666670000000002 0.333333 0.281814 1.0000\n W W1 1.0 0.6666670000000002 0.333333 0.657557 1.0000\n Se Se1 1.0 0.3333330000000001 0.666667 0.324377 1.0000\n Se Se2 1.0 0.3333330000000001 0.666667 0.239233 1.0000\n S S1 1.0 0.6666670000000002 0.333333 0.430773 1.0000\n S S2 1.0 0.6666670000000002 0.333333 0.508556 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Mo3WSe2S2W\n_chemical_formula_sum \"Te4 Mo3 W2 Se2 S2\"\n_cell_length_a 3.4009808\n_cell_length_b 3.4009808000000006\n_cell_length_c 38.652358\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001554000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.3333330000000001 0.666667 0.706225 1.0000\n Te Te2 1.0 0.6666670000000002 0.333333 0.045546 1.0000\n Te Te3 1.0 0.6666670000000002 0.333333 0.142274 1.0000\n Te Te4 1.0 0.3333330000000001 0.666667 0.60881 1.0000\n Mo Mo1 1.0 0.3333330000000001 0.666667 0.093905 1.0000\n Mo Mo2 1.0 0.3333330000000001 0.666667 0.46967899999999996 1.0000\n Mo Mo3 1.0 0.6666670000000002 0.333333 0.281814 1.0000\n W W1 1.0 0.6666670000000002 0.333333 0.657557 1.0000\n Se Se1 1.0 0.3333330000000001 0.666667 0.324377 1.0000\n Se Se2 1.0 0.3333330000000001 0.666667 0.239233 1.0000\n S S1 1.0 0.6666670000000002 0.333333 0.430773 1.0000\n S S2 1.0 0.6666670000000002 0.333333 0.508556 1.0000\n W W2 1.0 0.3819997640000001 0.618000236 0.5265734559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57083fe3-a76e-405b-bedb-d87ff7ff34c4", "mp_id": "mp-752461", "action_prompt": "Insert a Tm atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.49 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum \"Mn6 O5 F7\"\n_cell_length_a 4.794192\n_cell_length_b 5.7488937899999994\n_cell_length_c 7.907657610000001\n_cell_angle_alpha 84.66724938999998\n_cell_angle_beta 87.05711292\n_cell_angle_gamma 84.78686068\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.533214 0.522399 0.011244000000000006 1.0000\n Mn Mn2 1.0 0.5155489999999999 0.8284050000000002 0.647714 1.0000\n Mn Mn3 1.0 0.47551 0.169926 0.348316 1.0000\n Mn Mn4 1.0 0.996865 0.3345529999999999 0.6695040000000003 1.0000\n Mn Mn5 1.0 0.9889049999999999 0.659863 0.32301200000000013 1.0000\n Mn Mn6 1.0 0.994958 0.987681 0.005334 1.0000\n O O1 1.0 0.8300419999999998 0.7163529999999999 0.09755200000000004 1.0000\n O O2 1.0 0.7041859999999999 0.542028 0.7617760000000003 1.0000\n O O3 1.0 0.695343 0.8749629999999999 0.4278600000000002 1.0000\n O O4 1.0 0.298796 0.12641 0.572283 1.0000\n O O5 1.0 0.303334 0.46209099999999986 0.23806800000000009 1.0000\n F F1 1.0 0.8018579999999998 0.362569 0.4420700000000002 1.0000\n F F2 1.0 0.799547 0.04352499999999995 0.7811100000000003 1.0000\n F F3 1.0 0.6920729999999999 0.19549499999999997 0.12095500000000002 1.0000\n F F4 1.0 0.30762899999999993 0.804062 0.8743910000000004 1.0000\n F F5 1.0 0.17793900000000004 0.6256899999999999 0.551478 1.0000\n F F6 1.0 0.20857300000000004 0.9665299999999999 0.217223 1.0000\n F F7 1.0 0.17567999999999998 0.27745499999999995 0.9101120000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O5F7Tm\n_chemical_formula_sum \"Mn6 O5 F7 Tm1\"\n_cell_length_a 4.794192\n_cell_length_b 5.7488937899999994\n_cell_length_c 7.907657610000001\n_cell_angle_alpha 84.66724938999998\n_cell_angle_beta 87.05711292\n_cell_angle_gamma 84.78686068\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.533214 0.522399 0.011244000000000006 1.0000\n Mn Mn2 1.0 0.5155489999999999 0.8284050000000002 0.647714 1.0000\n Mn Mn3 1.0 0.47551 0.169926 0.348316 1.0000\n Mn Mn4 1.0 0.996865 0.3345529999999999 0.6695040000000003 1.0000\n Mn Mn5 1.0 0.9889049999999999 0.659863 0.32301200000000013 1.0000\n Mn Mn6 1.0 0.994958 0.987681 0.005334 1.0000\n O O1 1.0 0.8300419999999998 0.7163529999999999 0.09755200000000004 1.0000\n O O2 1.0 0.7041859999999999 0.542028 0.7617760000000003 1.0000\n O O3 1.0 0.695343 0.8749629999999999 0.4278600000000002 1.0000\n O O4 1.0 0.298796 0.12641 0.572283 1.0000\n O O5 1.0 0.303334 0.46209099999999986 0.23806800000000009 1.0000\n F F1 1.0 0.8018579999999998 0.362569 0.4420700000000002 1.0000\n F F2 1.0 0.799547 0.04352499999999995 0.7811100000000003 1.0000\n F F3 1.0 0.6920729999999999 0.19549499999999997 0.12095500000000002 1.0000\n F F4 1.0 0.30762899999999993 0.804062 0.8743910000000004 1.0000\n F F5 1.0 0.17793900000000004 0.6256899999999999 0.551478 1.0000\n F F6 1.0 0.20857300000000004 0.9665299999999999 0.217223 1.0000\n F F7 1.0 0.17567999999999998 0.27745499999999995 0.9101120000000004 1.0000\n Tm Tm1 1.0 0.5063816399999999 0.3584990549999999 0.16798248000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4cf0b6a9-36c4-4a49-9177-59c3b5aec755", "mp_id": "mp-756993", "action_prompt": "Insert a Br atom in the line between atoms at indices 21 and 3, and the inserted atom must be 0.38 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co2P4O14\n_chemical_formula_sum \"Li4 Co2 P4 O14\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co2P4O14Br\n_chemical_formula_sum \"Li4 Co2 P4 O14 Br1\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n Br Br1 1.0 0.7269597970000001 0.703114515 0.538183072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61c2a012-3711-4691-b3fc-9636cb60627e", "mp_id": "mp-1194895", "action_prompt": "Insert a B atom in the line between atoms at indices 53 and 64, and the inserted atom must be 7.86 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th8Te12Mo4O52\n_chemical_formula_sum \"Th8 Te12 Mo4 O52\"\n_cell_length_a 7.191032\n_cell_length_b 11.50721\n_cell_length_c 14.22629756\n_cell_angle_alpha 89.42976733999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.608051 0.747117 0.247209 1.0000\n Th Th2 1.0 0.108051 0.252883 0.25279099999999993 1.0000\n Th Th3 1.0 0.391949 0.252883 0.752791 1.0000\n Th Th4 1.0 0.8919489999999999 0.747117 0.7472089999999997 1.0000\n Th Th5 1.0 0.243966 0.080695 0.003013 1.0000\n Th Th6 1.0 0.7439659999999999 0.919305 0.49698699999999996 1.0000\n Th Th7 1.0 0.756034 0.919305 0.9969869999999996 1.0000\n Th Th8 1.0 0.256034 0.080695 0.5030129999999999 1.0000\n Te Te1 1.0 0.743219 0.231999 0.9793379999999997 1.0000\n Te Te2 1.0 0.243219 0.7680009999999999 0.520662 1.0000\n Te Te3 1.0 0.256781 0.7680009999999999 0.020661999999999993 1.0000\n Te Te4 1.0 0.756781 0.231999 0.4793379999999998 1.0000\n Te Te5 1.0 0.685263 0.055935 0.2457149999999999 1.0000\n Te Te6 1.0 0.185263 0.944065 0.254285 1.0000\n Te Te7 1.0 0.314737 0.944065 0.754285 1.0000\n Te Te8 1.0 0.8147369999999998 0.055935 0.7457149999999999 1.0000\n Te Te9 1.0 0.278341 0.38722899999999993 0.997747 1.0000\n Te Te10 1.0 0.7783409999999998 0.612771 0.502253 1.0000\n Te Te11 1.0 0.721659 0.612771 0.0022529999999999994 1.0000\n Te Te12 1.0 0.221659 0.38722899999999993 0.49774699999999983 1.0000\n Mo Mo1 1.0 0.629944 0.4176709999999999 0.23861599999999997 1.0000\n Mo Mo2 1.0 0.129944 0.582329 0.261384 1.0000\n Mo Mo3 1.0 0.370056 0.582329 0.7613839999999996 1.0000\n Mo Mo4 1.0 0.870056 0.4176709999999999 0.7386159999999997 1.0000\n O O1 1.0 0.739474 0.7378339999999999 0.08966299999999999 1.0000\n O O2 1.0 0.239474 0.262166 0.4103369999999999 1.0000\n O O3 1.0 0.260526 0.262166 0.9103369999999996 1.0000\n O O4 1.0 0.760526 0.7378339999999999 0.589663 1.0000\n O O5 1.0 0.424412 0.8869439999999998 0.9763229999999997 1.0000\n O O6 1.0 0.924412 0.113056 0.5236769999999998 1.0000\n O O7 1.0 0.575588 0.113056 0.023677 1.0000\n O O8 1.0 0.075588 0.8869439999999998 0.476323 1.0000\n O O9 1.0 0.466839 0.631853 0.975308 1.0000\n O O10 1.0 0.966839 0.3681469999999999 0.524692 1.0000\n O O11 1.0 0.533161 0.3681469999999999 0.024692 1.0000\n O O12 1.0 0.033161 0.631853 0.47530799999999984 1.0000\n O O13 1.0 0.33149 0.774003 0.147444 1.0000\n O O14 1.0 0.83149 0.22599699999999998 0.352556 1.0000\n O O15 1.0 0.66851 0.22599699999999998 0.8525559999999996 1.0000\n O O16 1.0 0.16851 0.774003 0.6474439999999997 1.0000\n O O17 1.0 0.182012 0.271366 0.085922 1.0000\n O O18 1.0 0.682012 0.7286339999999999 0.41407799999999984 1.0000\n O O19 1.0 0.817988 0.7286339999999999 0.9140779999999996 1.0000\n O O20 1.0 0.317988 0.271366 0.585922 1.0000\n O O21 1.0 0.66276 0.354725 0.6887409999999998 1.0000\n O O22 1.0 0.16276 0.645275 0.811259 1.0000\n O O23 1.0 0.33724 0.645275 0.3112589999999999 1.0000\n O O24 1.0 0.83724 0.354725 0.18874099999999996 1.0000\n O O25 1.0 0.21454 0.056320999999999996 0.6674469999999997 1.0000\n O O26 1.0 0.71454 0.9436789999999999 0.832553 1.0000\n O O27 1.0 0.78546 0.9436789999999999 0.332553 1.0000\n O O28 1.0 0.28546 0.056320999999999996 0.16744699999999993 1.0000\n O O29 1.0 0.925378 0.09854299999999998 0.96354 1.0000\n O O30 1.0 0.425378 0.9014569999999997 0.53646 1.0000\n O O31 1.0 0.074622 0.9014569999999997 0.03646 1.0000\n O O32 1.0 0.574622 0.09854299999999998 0.46353999999999984 1.0000\n O O33 1.0 0.067358 0.320666 0.737092 1.0000\n O O34 1.0 0.567358 0.679334 0.7629079999999999 1.0000\n O O35 1.0 0.932642 0.679334 0.262908 1.0000\n O O36 1.0 0.43264199999999997 0.320666 0.23709199999999991 1.0000\n O O37 1.0 0.6652479999999998 0.9298109999999998 0.15797499999999992 1.0000\n O O38 1.0 0.165248 0.070189 0.34202499999999997 1.0000\n O O39 1.0 0.334752 0.070189 0.8420249999999997 1.0000\n O O40 1.0 0.834752 0.9298109999999998 0.657975 1.0000\n O O41 1.0 0.910966 0.105205 0.188206 1.0000\n O O42 1.0 0.410966 0.894795 0.31179399999999985 1.0000\n O O43 1.0 0.089034 0.894795 0.8117939999999997 1.0000\n O O44 1.0 0.5890339999999998 0.105205 0.6882059999999997 1.0000\n O O45 1.0 0.910527 0.55405 0.6754379999999996 1.0000\n O O46 1.0 0.410527 0.44595 0.824562 1.0000\n O O47 1.0 0.089473 0.44595 0.324562 1.0000\n O O48 1.0 0.589473 0.55405 0.175438 1.0000\n O O49 1.0 0.665132 0.4638119999999999 0.355368 1.0000\n O O50 1.0 0.165132 0.536188 0.144632 1.0000\n O O51 1.0 0.334868 0.536188 0.644632 1.0000\n O O52 1.0 0.834868 0.4638119999999999 0.8553679999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th8Te12Mo4O52B\n_chemical_formula_sum \"Th8 Te12 Mo4 O52 B1\"\n_cell_length_a 7.191032\n_cell_length_b 11.50721\n_cell_length_c 14.22629756\n_cell_angle_alpha 89.42976733999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.608051 0.747117 0.247209 1.0000\n Th Th2 1.0 0.108051 0.252883 0.25279099999999993 1.0000\n Th Th3 1.0 0.391949 0.252883 0.752791 1.0000\n Th Th4 1.0 0.8919489999999999 0.747117 0.7472089999999997 1.0000\n Th Th5 1.0 0.243966 0.080695 0.003013 1.0000\n Th Th6 1.0 0.7439659999999999 0.919305 0.49698699999999996 1.0000\n Th Th7 1.0 0.756034 0.919305 0.9969869999999996 1.0000\n Th Th8 1.0 0.256034 0.080695 0.5030129999999999 1.0000\n Te Te1 1.0 0.743219 0.231999 0.9793379999999997 1.0000\n Te Te2 1.0 0.243219 0.7680009999999999 0.520662 1.0000\n Te Te3 1.0 0.256781 0.7680009999999999 0.020661999999999993 1.0000\n Te Te4 1.0 0.756781 0.231999 0.4793379999999998 1.0000\n Te Te5 1.0 0.685263 0.055935 0.2457149999999999 1.0000\n Te Te6 1.0 0.185263 0.944065 0.254285 1.0000\n Te Te7 1.0 0.314737 0.944065 0.754285 1.0000\n Te Te8 1.0 0.8147369999999998 0.055935 0.7457149999999999 1.0000\n Te Te9 1.0 0.278341 0.38722899999999993 0.997747 1.0000\n Te Te10 1.0 0.7783409999999998 0.612771 0.502253 1.0000\n Te Te11 1.0 0.721659 0.612771 0.0022529999999999994 1.0000\n Te Te12 1.0 0.221659 0.38722899999999993 0.49774699999999983 1.0000\n Mo Mo1 1.0 0.629944 0.4176709999999999 0.23861599999999997 1.0000\n Mo Mo2 1.0 0.129944 0.582329 0.261384 1.0000\n Mo Mo3 1.0 0.370056 0.582329 0.7613839999999996 1.0000\n Mo Mo4 1.0 0.870056 0.4176709999999999 0.7386159999999997 1.0000\n O O1 1.0 0.739474 0.7378339999999999 0.08966299999999999 1.0000\n O O2 1.0 0.239474 0.262166 0.4103369999999999 1.0000\n O O3 1.0 0.260526 0.262166 0.9103369999999996 1.0000\n O O4 1.0 0.760526 0.7378339999999999 0.589663 1.0000\n O O5 1.0 0.424412 0.8869439999999998 0.9763229999999997 1.0000\n O O6 1.0 0.924412 0.113056 0.5236769999999998 1.0000\n O O7 1.0 0.575588 0.113056 0.023677 1.0000\n O O8 1.0 0.075588 0.8869439999999998 0.476323 1.0000\n O O9 1.0 0.466839 0.631853 0.975308 1.0000\n O O10 1.0 0.966839 0.3681469999999999 0.524692 1.0000\n O O11 1.0 0.533161 0.3681469999999999 0.024692 1.0000\n O O12 1.0 0.033161 0.631853 0.47530799999999984 1.0000\n O O13 1.0 0.33149 0.774003 0.147444 1.0000\n O O14 1.0 0.83149 0.22599699999999998 0.352556 1.0000\n O O15 1.0 0.66851 0.22599699999999998 0.8525559999999996 1.0000\n O O16 1.0 0.16851 0.774003 0.6474439999999997 1.0000\n O O17 1.0 0.182012 0.271366 0.085922 1.0000\n O O18 1.0 0.682012 0.7286339999999999 0.41407799999999984 1.0000\n O O19 1.0 0.817988 0.7286339999999999 0.9140779999999996 1.0000\n O O20 1.0 0.317988 0.271366 0.585922 1.0000\n O O21 1.0 0.66276 0.354725 0.6887409999999998 1.0000\n O O22 1.0 0.16276 0.645275 0.811259 1.0000\n O O23 1.0 0.33724 0.645275 0.3112589999999999 1.0000\n O O24 1.0 0.83724 0.354725 0.18874099999999996 1.0000\n O O25 1.0 0.21454 0.056320999999999996 0.6674469999999997 1.0000\n O O26 1.0 0.71454 0.9436789999999999 0.832553 1.0000\n O O27 1.0 0.78546 0.9436789999999999 0.332553 1.0000\n O O28 1.0 0.28546 0.056320999999999996 0.16744699999999993 1.0000\n O O29 1.0 0.925378 0.09854299999999998 0.96354 1.0000\n O O30 1.0 0.425378 0.9014569999999997 0.53646 1.0000\n O O31 1.0 0.074622 0.9014569999999997 0.03646 1.0000\n O O32 1.0 0.574622 0.09854299999999998 0.46353999999999984 1.0000\n O O33 1.0 0.067358 0.320666 0.737092 1.0000\n O O34 1.0 0.567358 0.679334 0.7629079999999999 1.0000\n O O35 1.0 0.932642 0.679334 0.262908 1.0000\n O O36 1.0 0.43264199999999997 0.320666 0.23709199999999991 1.0000\n O O37 1.0 0.6652479999999998 0.9298109999999998 0.15797499999999992 1.0000\n O O38 1.0 0.165248 0.070189 0.34202499999999997 1.0000\n O O39 1.0 0.334752 0.070189 0.8420249999999997 1.0000\n O O40 1.0 0.834752 0.9298109999999998 0.657975 1.0000\n O O41 1.0 0.910966 0.105205 0.188206 1.0000\n O O42 1.0 0.410966 0.894795 0.31179399999999985 1.0000\n O O43 1.0 0.089034 0.894795 0.8117939999999997 1.0000\n O O44 1.0 0.5890339999999998 0.105205 0.6882059999999997 1.0000\n O O45 1.0 0.910527 0.55405 0.6754379999999996 1.0000\n O O46 1.0 0.410527 0.44595 0.824562 1.0000\n O O47 1.0 0.089473 0.44595 0.324562 1.0000\n O O48 1.0 0.589473 0.55405 0.175438 1.0000\n O O49 1.0 0.665132 0.4638119999999999 0.355368 1.0000\n O O50 1.0 0.165132 0.536188 0.144632 1.0000\n O O51 1.0 0.334868 0.536188 0.644632 1.0000\n O O52 1.0 0.834868 0.4638119999999999 0.8553679999999998 1.0000\n B B1 1.0 0.7716022440000001 0.333729324 0.28815489800000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab33d7b6-48f9-4004-a697-98948628e5b9", "mp_id": "mp-1198355", "action_prompt": "Insert a Mt atom in the line between atoms at indices 41 and 64, and the inserted atom must be 11.84 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4B22O44\n_chemical_formula_sum \"Sr4 B22 O44\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4B22O44Mt\n_chemical_formula_sum \"Sr4 B22 O44 Mt1\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n Mt Mt1 1.0 0.671190072 0.2617422939999998 0.52210014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7be5ebc-17c1-4bec-b0b4-24479c534d58", "mp_id": "mp-616196", "action_prompt": "Insert a Pa atom in the line between atoms at indices 17 and 16, and the inserted atom must be 1.76 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os2C6I4O6\n_chemical_formula_sum \"Os2 C6 I4 O6\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os2C6I4O6Pa\n_chemical_formula_sum \"Os2 C6 I4 O6 Pa1\"\n_cell_length_a 6.82384482\n_cell_length_b 6.82384482\n_cell_length_c 9.83623365\n_cell_angle_alpha 75.91690472\n_cell_angle_beta 75.91690472\n_cell_angle_gamma 69.75854996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.568271 0.5682709999999997 0.277933 1.0000\n Os Os2 1.0 0.43172900000000003 0.43172899999999986 0.722067 1.0000\n C C1 1.0 0.41254500000000005 0.7770089999999998 0.143084 1.0000\n C C2 1.0 0.262711 0.262711 0.7147130000000002 1.0000\n C C3 1.0 0.7770090000000001 0.41254499999999983 0.143084 1.0000\n C C4 1.0 0.5874550000000002 0.22299099999999997 0.8569160000000001 1.0000\n C C5 1.0 0.7372890000000003 0.7372889999999998 0.285287 1.0000\n C C6 1.0 0.22299100000000024 0.5874549999999996 0.8569160000000001 1.0000\n I I1 1.0 0.7403050000000003 0.25969499999999984 0.49999999999999994 1.0000\n I I2 1.0 0.678221 0.678221 0.731323 1.0000\n I I3 1.0 0.32177900000000004 0.32177899999999987 0.268677 1.0000\n I I4 1.0 0.2596950000000001 0.7403049999999999 0.49999999999999994 1.0000\n O O1 1.0 0.6890700000000001 0.09432900000000001 0.933876 1.0000\n O O2 1.0 0.15854400000000005 0.15854399999999988 0.717313 1.0000\n O O3 1.0 0.3109300000000002 0.9056709999999997 0.066124 1.0000\n O O4 1.0 0.9056710000000002 0.3109299999999999 0.066124 1.0000\n O O5 1.0 0.09432900000000004 0.68907 0.933876 1.0000\n O O6 1.0 0.8414560000000001 0.8414559999999998 0.282687 1.0000\n Pa Pa1 1.0 0.6599041390000002 0.8044262019999997 0.440925927 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f9986c0-5a22-4793-b83c-83d596859ddf", "mp_id": "mp-705637", "action_prompt": "Insert a Po atom in the line between atoms at indices 94 and 18, and the inserted atom must be 5.00 angstrom from atom at 94 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni16P16O64\n_chemical_formula_sum \"Ni16 P16 O64\"\n_cell_length_a 10.05901078\n_cell_length_b 10.05901078\n_cell_length_c 17.32806444\n_cell_angle_alpha 72.16719953\n_cell_angle_beta 72.16719953\n_cell_angle_gamma 59.26168524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.12920499999999996 0.500484 0.812882 1.0000\n Ni Ni2 1.0 0.376087 0.24226600000000004 0.561723 1.0000\n Ni Ni3 1.0 0.6261149999999999 0.5579330000000001 0.812429 1.0000\n Ni Ni4 1.0 0.629354 0.059449999999999996 0.812931 1.0000\n Ni Ni5 1.0 0.24922099999999994 0.874563 0.061727 1.0000\n Ni Ni6 1.0 0.242266 0.376087 0.061723 1.0000\n Ni Ni7 1.0 0.059450000000000044 0.629354 0.312931 1.0000\n Ni Ni8 1.0 0.1296640000000001 0.0010360000000000972 0.8145669999999997 1.0000\n Ni Ni9 1.0 0.8140839999999999 0.7481519999999999 0.561752 1.0000\n Ni Ni10 1.0 0.557933 0.626115 0.312429 1.0000\n Ni Ni11 1.0 0.31420400000000004 0.745734 0.561655 1.0000\n Ni Ni12 1.0 0.745734 0.314204 0.061655 1.0000\n Ni Ni13 1.0 0.7481519999999999 0.814084 0.06175200000000001 1.0000\n Ni Ni14 1.0 0.500484 0.129205 0.312882 1.0000\n Ni Ni15 1.0 0.874563 0.249221 0.561727 1.0000\n Ni Ni16 1.0 0.0010359999999999855 0.129664 0.314567 1.0000\n P P1 1.0 0.37431999999999993 0.43439000000000005 0.374571 1.0000\n P P2 1.0 0.557668 0.128584 0.12481300000000001 1.0000\n P P3 1.0 0.1285839999999999 0.557668 0.624813 1.0000\n P P4 1.0 0.936387 0.81671 0.874479 1.0000\n P P5 1.0 0.688035 0.06140200000000001 0.623194 1.0000\n P P6 1.0 0.3171530000000001 0.9334849999999999 0.374629 1.0000\n P P7 1.0 0.87451 0.43708100000000005 0.373729 1.0000\n P P8 1.0 0.43708099999999983 0.87451 0.873729 1.0000\n P P9 1.0 0.43438999999999994 0.37432000000000004 0.874571 1.0000\n P P10 1.0 0.185459 0.058819 0.624359 1.0000\n P P11 1.0 0.061402000000000165 0.6880349999999997 0.123194 1.0000\n P P12 1.0 0.5629550000000001 0.629329 0.124862 1.0000\n P P13 1.0 0.933485 0.31715299999999996 0.874629 1.0000\n P P14 1.0 0.058819000000000024 0.185459 0.124359 1.0000\n P P15 1.0 0.6293290000000001 0.562955 0.624862 1.0000\n P P16 1.0 0.8167100000000002 0.936387 0.37447899999999984 1.0000\n O O1 1.0 0.829014 0.09186 0.353648 1.0000\n O O2 1.0 0.6404300000000002 0.9837279999999999 0.38311 1.0000\n O O3 1.0 0.37764199999999987 0.8279770000000001 0.45510199999999984 1.0000\n O O4 1.0 0.337212 0.33084700000000006 0.455885 1.0000\n O O5 1.0 0.4207389999999999 0.8380619999999999 0.303557 1.0000\n O O6 1.0 0.091431 0.10740500000000001 0.709114 1.0000\n O O7 1.0 0.6207889999999998 0.5876950000000001 0.206115 1.0000\n O O8 1.0 0.8874899999999999 0.218008 0.131399 1.0000\n O O9 1.0 0.08672599999999998 0.17606300000000003 0.556822 1.0000\n O O10 1.0 0.592505 0.725348 0.853203 1.0000\n O O11 1.0 0.5733969999999999 0.48422099999999996 0.103926 1.0000\n O O12 1.0 0.34039799999999976 0.434794 0.803794 1.0000\n O O13 1.0 0.5876949999999999 0.620789 0.706115 1.0000\n O O14 1.0 0.21800799999999998 0.88749 0.631399 1.0000\n O O15 1.0 0.14059000000000005 0.9812609999999999 0.384009 1.0000\n O O16 1.0 0.8307060000000003 0.87701 0.954919 1.0000\n O O17 1.0 0.4842209999999999 0.573397 0.603926 1.0000\n O O18 1.0 0.9216800000000002 0.841349 0.3032699999999998 1.0000\n O O19 1.0 0.670879 0.687448 0.053452 1.0000\n O O20 1.0 0.43479399999999996 0.340398 0.303794 1.0000\n O O21 1.0 0.9838919999999999 0.570442 0.602348 1.0000\n O O22 1.0 0.10740500000000003 0.09143099999999998 0.209114 1.0000\n O O23 1.0 0.839353 0.33251499999999995 0.455292 1.0000\n O O24 1.0 0.592558 0.227077 0.854172 1.0000\n O O25 1.0 0.22707699999999992 0.592558 0.354172 1.0000\n O O26 1.0 0.6077379999999999 0.086021 0.208914 1.0000\n O O27 1.0 0.9837280000000002 0.64043 0.88311 1.0000\n O O28 1.0 0.17180500000000004 0.588207 0.054876 1.0000\n O O29 1.0 0.8413489999999997 0.92168 0.80327 1.0000\n O O30 1.0 0.11740099999999998 0.592895 0.205988 1.0000\n O O31 1.0 0.8463229999999999 0.06999599999999999 0.597181 1.0000\n O O32 1.0 0.592895 0.11740099999999999 0.705988 1.0000\n O O33 1.0 0.33251500000000017 0.8393530000000002 0.9552919999999997 1.0000\n O O34 1.0 0.34499800000000014 0.06491099999999998 0.599792 1.0000\n O O35 1.0 0.498584 0.476849 0.38133 1.0000\n O O36 1.0 0.8882680000000001 0.7230070000000001 0.13258999999999993 1.0000\n O O37 1.0 0.5704419999999998 0.9838919999999999 0.102348 1.0000\n O O38 1.0 0.09185999999999998 0.8290139999999999 0.853648 1.0000\n O O39 1.0 0.3835740000000001 0.258508 0.132215 1.0000\n O O40 1.0 0.7253479999999999 0.592505 0.353203 1.0000\n O O41 1.0 0.184548 0.66994 0.556129 1.0000\n O O42 1.0 0.08602100000000018 0.6077380000000001 0.7089139999999997 1.0000\n O O43 1.0 0.938431 0.340767 0.303624 1.0000\n O O44 1.0 0.7230069999999998 0.888268 0.63259 1.0000\n O O45 1.0 0.33084700000000006 0.33721200000000007 0.9558849999999998 1.0000\n O O46 1.0 0.6699399999999999 0.184548 0.056129 1.0000\n O O47 1.0 0.4768490000000002 0.498584 0.8813299999999996 1.0000\n O O48 1.0 0.4824410000000001 0.9963220000000003 0.8807039999999997 1.0000\n O O49 1.0 0.25850799999999996 0.383574 0.632215 1.0000\n O O50 1.0 0.588207 0.17180500000000012 0.5548759999999997 1.0000\n O O51 1.0 0.329824 0.08884299999999999 0.35315 1.0000\n O O52 1.0 0.3407670000000002 0.938431 0.8036239999999997 1.0000\n O O53 1.0 0.838062 0.420739 0.803557 1.0000\n O O54 1.0 0.08884299999999995 0.32982400000000006 0.85315 1.0000\n O O55 1.0 0.7567539999999999 0.387686 0.63387 1.0000\n O O56 1.0 0.9963219999999999 0.4824409999999999 0.380704 1.0000\n O O57 1.0 0.17606299999999997 0.086726 0.05682199999999998 1.0000\n O O58 1.0 0.38768600000000003 0.756754 0.13387 1.0000\n O O59 1.0 0.9812610000000002 0.14059 0.884009 1.0000\n O O60 1.0 0.827977 0.3776419999999999 0.955102 1.0000\n O O61 1.0 0.06491100000000004 0.344998 0.099792 1.0000\n O O62 1.0 0.6874479999999997 0.670879 0.553452 1.0000\n O O63 1.0 0.8770099999999988 0.830706 0.454919 1.0000\n O O64 1.0 0.069996 0.846323 0.097181 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni16P16O64Po\n_chemical_formula_sum \"Ni16 P16 O64 Po1\"\n_cell_length_a 10.05901078\n_cell_length_b 10.05901078\n_cell_length_c 17.32806444\n_cell_angle_alpha 72.16719953\n_cell_angle_beta 72.16719953\n_cell_angle_gamma 59.26168524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.12920499999999996 0.500484 0.812882 1.0000\n Ni Ni2 1.0 0.376087 0.24226600000000004 0.561723 1.0000\n Ni Ni3 1.0 0.6261149999999999 0.5579330000000001 0.812429 1.0000\n Ni Ni4 1.0 0.629354 0.059449999999999996 0.812931 1.0000\n Ni Ni5 1.0 0.24922099999999994 0.874563 0.061727 1.0000\n Ni Ni6 1.0 0.242266 0.376087 0.061723 1.0000\n Ni Ni7 1.0 0.059450000000000044 0.629354 0.312931 1.0000\n Ni Ni8 1.0 0.1296640000000001 0.0010360000000000972 0.8145669999999997 1.0000\n Ni Ni9 1.0 0.8140839999999999 0.7481519999999999 0.561752 1.0000\n Ni Ni10 1.0 0.557933 0.626115 0.312429 1.0000\n Ni Ni11 1.0 0.31420400000000004 0.745734 0.561655 1.0000\n Ni Ni12 1.0 0.745734 0.314204 0.061655 1.0000\n Ni Ni13 1.0 0.7481519999999999 0.814084 0.06175200000000001 1.0000\n Ni Ni14 1.0 0.500484 0.129205 0.312882 1.0000\n Ni Ni15 1.0 0.874563 0.249221 0.561727 1.0000\n Ni Ni16 1.0 0.0010359999999999855 0.129664 0.314567 1.0000\n P P1 1.0 0.37431999999999993 0.43439000000000005 0.374571 1.0000\n P P2 1.0 0.557668 0.128584 0.12481300000000001 1.0000\n P P3 1.0 0.1285839999999999 0.557668 0.624813 1.0000\n P P4 1.0 0.936387 0.81671 0.874479 1.0000\n P P5 1.0 0.688035 0.06140200000000001 0.623194 1.0000\n P P6 1.0 0.3171530000000001 0.9334849999999999 0.374629 1.0000\n P P7 1.0 0.87451 0.43708100000000005 0.373729 1.0000\n P P8 1.0 0.43708099999999983 0.87451 0.873729 1.0000\n P P9 1.0 0.43438999999999994 0.37432000000000004 0.874571 1.0000\n P P10 1.0 0.185459 0.058819 0.624359 1.0000\n P P11 1.0 0.061402000000000165 0.6880349999999997 0.123194 1.0000\n P P12 1.0 0.5629550000000001 0.629329 0.124862 1.0000\n P P13 1.0 0.933485 0.31715299999999996 0.874629 1.0000\n P P14 1.0 0.058819000000000024 0.185459 0.124359 1.0000\n P P15 1.0 0.6293290000000001 0.562955 0.624862 1.0000\n P P16 1.0 0.8167100000000002 0.936387 0.37447899999999984 1.0000\n O O1 1.0 0.829014 0.09186 0.353648 1.0000\n O O2 1.0 0.6404300000000002 0.9837279999999999 0.38311 1.0000\n O O3 1.0 0.37764199999999987 0.8279770000000001 0.45510199999999984 1.0000\n O O4 1.0 0.337212 0.33084700000000006 0.455885 1.0000\n O O5 1.0 0.4207389999999999 0.8380619999999999 0.303557 1.0000\n O O6 1.0 0.091431 0.10740500000000001 0.709114 1.0000\n O O7 1.0 0.6207889999999998 0.5876950000000001 0.206115 1.0000\n O O8 1.0 0.8874899999999999 0.218008 0.131399 1.0000\n O O9 1.0 0.08672599999999998 0.17606300000000003 0.556822 1.0000\n O O10 1.0 0.592505 0.725348 0.853203 1.0000\n O O11 1.0 0.5733969999999999 0.48422099999999996 0.103926 1.0000\n O O12 1.0 0.34039799999999976 0.434794 0.803794 1.0000\n O O13 1.0 0.5876949999999999 0.620789 0.706115 1.0000\n O O14 1.0 0.21800799999999998 0.88749 0.631399 1.0000\n O O15 1.0 0.14059000000000005 0.9812609999999999 0.384009 1.0000\n O O16 1.0 0.8307060000000003 0.87701 0.954919 1.0000\n O O17 1.0 0.4842209999999999 0.573397 0.603926 1.0000\n O O18 1.0 0.9216800000000002 0.841349 0.3032699999999998 1.0000\n O O19 1.0 0.670879 0.687448 0.053452 1.0000\n O O20 1.0 0.43479399999999996 0.340398 0.303794 1.0000\n O O21 1.0 0.9838919999999999 0.570442 0.602348 1.0000\n O O22 1.0 0.10740500000000003 0.09143099999999998 0.209114 1.0000\n O O23 1.0 0.839353 0.33251499999999995 0.455292 1.0000\n O O24 1.0 0.592558 0.227077 0.854172 1.0000\n O O25 1.0 0.22707699999999992 0.592558 0.354172 1.0000\n O O26 1.0 0.6077379999999999 0.086021 0.208914 1.0000\n O O27 1.0 0.9837280000000002 0.64043 0.88311 1.0000\n O O28 1.0 0.17180500000000004 0.588207 0.054876 1.0000\n O O29 1.0 0.8413489999999997 0.92168 0.80327 1.0000\n O O30 1.0 0.11740099999999998 0.592895 0.205988 1.0000\n O O31 1.0 0.8463229999999999 0.06999599999999999 0.597181 1.0000\n O O32 1.0 0.592895 0.11740099999999999 0.705988 1.0000\n O O33 1.0 0.33251500000000017 0.8393530000000002 0.9552919999999997 1.0000\n O O34 1.0 0.34499800000000014 0.06491099999999998 0.599792 1.0000\n O O35 1.0 0.498584 0.476849 0.38133 1.0000\n O O36 1.0 0.8882680000000001 0.7230070000000001 0.13258999999999993 1.0000\n O O37 1.0 0.5704419999999998 0.9838919999999999 0.102348 1.0000\n O O38 1.0 0.09185999999999998 0.8290139999999999 0.853648 1.0000\n O O39 1.0 0.3835740000000001 0.258508 0.132215 1.0000\n O O40 1.0 0.7253479999999999 0.592505 0.353203 1.0000\n O O41 1.0 0.184548 0.66994 0.556129 1.0000\n O O42 1.0 0.08602100000000018 0.6077380000000001 0.7089139999999997 1.0000\n O O43 1.0 0.938431 0.340767 0.303624 1.0000\n O O44 1.0 0.7230069999999998 0.888268 0.63259 1.0000\n O O45 1.0 0.33084700000000006 0.33721200000000007 0.9558849999999998 1.0000\n O O46 1.0 0.6699399999999999 0.184548 0.056129 1.0000\n O O47 1.0 0.4768490000000002 0.498584 0.8813299999999996 1.0000\n O O48 1.0 0.4824410000000001 0.9963220000000003 0.8807039999999997 1.0000\n O O49 1.0 0.25850799999999996 0.383574 0.632215 1.0000\n O O50 1.0 0.588207 0.17180500000000012 0.5548759999999997 1.0000\n O O51 1.0 0.329824 0.08884299999999999 0.35315 1.0000\n O O52 1.0 0.3407670000000002 0.938431 0.8036239999999997 1.0000\n O O53 1.0 0.838062 0.420739 0.803557 1.0000\n O O54 1.0 0.08884299999999995 0.32982400000000006 0.85315 1.0000\n O O55 1.0 0.7567539999999999 0.387686 0.63387 1.0000\n O O56 1.0 0.9963219999999999 0.4824409999999999 0.380704 1.0000\n O O57 1.0 0.17606299999999997 0.086726 0.05682199999999998 1.0000\n O O58 1.0 0.38768600000000003 0.756754 0.13387 1.0000\n O O59 1.0 0.9812610000000002 0.14059 0.884009 1.0000\n O O60 1.0 0.827977 0.3776419999999999 0.955102 1.0000\n O O61 1.0 0.06491100000000004 0.344998 0.099792 1.0000\n O O62 1.0 0.6874479999999997 0.670879 0.553452 1.0000\n O O63 1.0 0.8770099999999988 0.830706 0.454919 1.0000\n O O64 1.0 0.069996 0.846323 0.097181 1.0000\n Po Po1 1.0 0.44591662399999965 0.6734361120000001 0.5527779439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4590398e-5b18-42ee-ab73-bf0ba53944c7", "mp_id": "mp-19140", "action_prompt": "Insert a Ar atom in the line between atoms at indices 8 and 0, and the inserted atom must be 2.68 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Mn4O16\n_chemical_formula_sum \"K12 Mn4 O16\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Mn4O16Ar\n_chemical_formula_sum \"K12 Mn4 O16 Ar1\"\n_cell_length_a 6.49865786\n_cell_length_b 10.836143570000003\n_cell_length_c 9.493722039999998\n_cell_angle_alpha 67.4691507\n_cell_angle_beta 89.95728003\n_cell_angle_gamma 107.37939278999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.874947 0.74997187 0.37497097 1.0000\n K K2 1.0 0.37496009 0.74998855 0.8749725 1.0000\n K K3 1.0 0.6249395500000001 0.24999339 0.12497025000000002 1.0000\n K K4 1.0 0.12495751 0.24997928 0.62497944 1.0000\n K K5 1.0 0.6875425000000002 0.37487473999999993 0.437587 1.0000\n K K6 1.0 0.18753469 0.37487296 0.93759591 1.0000\n K K7 1.0 0.43755287 0.87488577 0.1875906 1.0000\n K K8 1.0 0.93756468 0.87490034 0.68758142 1.0000\n K K9 1.0 0.31231712000000006 0.6249191100000001 0.56258778 1.0000\n K K10 1.0 0.81233174 0.62492358 0.06259843 1.0000\n K K11 1.0 0.06232618000000002 0.12493460000000002 0.31258807 1.0000\n K K12 1.0 0.56232333 0.12495242000000002 0.81257855 1.0000\n Mn Mn1 1.0 0.25010459000000007 0.50003657 0.25001566 1.0000\n Mn Mn2 1.0 0.50012543 2.7860000000015447e-05 0.50000737 1.0000\n Mn Mn3 1.0 0.75010909 0.5000398900000003 0.75001181 1.0000\n Mn Mn4 1.0 0.00012182 3.286e-05 1.014e-05 1.0000\n O O1 1.0 0.17106556 0.64620321 0.18258196 1.0000\n O O2 1.0 0.6710408300000003 0.64624779 0.68256414 1.0000\n O O3 1.0 0.92102512 0.1462147000000001 0.9326011199999998 1.0000\n O O4 1.0 0.4210317100000001 0.14620435 0.43260162 1.0000\n O O5 1.0 0.27522271000000015 0.85392098 0.56738529 1.0000\n O O6 1.0 0.7752106800000003 0.85390513 0.06740274 1.0000\n O O7 1.0 0.02524117999999997 0.35394058000000006 0.31737499 1.0000\n O O8 1.0 0.52518806 0.35391262000000007 0.8173726 1.0000\n O O9 1.0 0.65478538 0.0057593700000000015 0.64323397 1.0000\n O O10 1.0 0.15479647 0.0057543799999999964 0.14325195 1.0000\n O O11 1.0 0.4047586400000001 0.5057375 0.39322614 1.0000\n O O12 1.0 0.90480255 0.50575492 0.89324742 1.0000\n O O13 1.0 0.89902908 0.49428588 0.60660394 1.0000\n O O14 1.0 0.3989968400000001 0.49426008 0.10665022 1.0000\n O O15 1.0 0.6490124300000002 0.9942864 0.35662659 1.0000\n O O16 1.0 0.14903059000000005 0.99428029 0.8566314 1.0000\n Ar Ar1 1.0 0.72134904276 0.71583246652 0.42619035913 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3333be93-27d6-4741-86f6-58a5c84291f2", "mp_id": "mp-1111056", "action_prompt": "Insert a Rb atom in the line between atoms at indices 6 and 0, and the inserted atom must be 3.47 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2LiAlF6\n_chemical_formula_sum \"Na2 Li1 Al1 F6\"\n_cell_length_a 5.41110777\n_cell_length_b 5.41110777\n_cell_length_c 5.41110777\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.7500000000000002 0.75 1.0000\n Li Li1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23779900000000007 0.23779899999999998 0.762201 1.0000\n F F2 1.0 0.23779899999999998 0.762201 0.762201 1.0000\n F F3 1.0 0.762201 0.762201 0.237799 1.0000\n F F4 1.0 0.2377989999999999 0.762201 0.237799 1.0000\n F F5 1.0 0.7622009999999998 0.23779899999999998 0.762201 1.0000\n F F6 1.0 0.762201 0.23779900000000004 0.237799 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2LiAlF6Rb\n_chemical_formula_sum \"Na2 Li1 Al1 F6 Rb1\"\n_cell_length_a 5.41110777\n_cell_length_b 5.41110777\n_cell_length_c 5.41110777\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.7500000000000002 0.75 1.0000\n Li Li1 1.0 0.5000000000000001 0.49999999999999994 0.4999999999999999 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23779900000000007 0.23779899999999998 0.762201 1.0000\n F F2 1.0 0.23779899999999998 0.762201 0.762201 1.0000\n F F3 1.0 0.762201 0.762201 0.237799 1.0000\n F F4 1.0 0.2377989999999999 0.762201 0.237799 1.0000\n F F5 1.0 0.7622009999999998 0.23779899999999998 0.762201 1.0000\n F F6 1.0 0.762201 0.23779900000000004 0.237799 1.0000\n Rb Rb1 1.0 0.38880647100000004 0.38880647099999993 0.246693529 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ee83727-8a4e-408b-a4cd-dea737166876", "mp_id": "mp-777888", "action_prompt": "Insert a Sr atom in the line between atoms at indices 6 and 8, and the inserted atom must be 3.72 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4F12\n_chemical_formula_sum \"Li4 Fe4 F12\"\n_cell_length_a 6.105144\n_cell_length_b 6.11173082\n_cell_length_c 6.12676191\n_cell_angle_alpha 90.09645642\n_cell_angle_beta 90.04854480000002\n_cell_angle_gamma 90.17288889\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8797350000000002 0.11900100000000002 0.121682 1.0000\n Li Li2 1.0 0.61948 0.879416 0.623894 1.0000\n Li Li3 1.0 0.37490700000000005 0.377 0.877591 1.0000\n Li Li4 1.0 0.12269600000000001 0.625562 0.379775 1.0000\n Fe Fe1 1.0 0.159476 0.835034 0.835437 1.0000\n Fe Fe2 1.0 0.6654680000000002 0.658871 0.161064 1.0000\n Fe Fe3 1.0 0.834945 0.33783700000000005 0.658023 1.0000\n Fe Fe4 1.0 0.340545 0.162223 0.333928 1.0000\n F F1 1.0 0.6235880000000001 0.987011 0.268563 1.0000\n F F2 1.0 0.48443000000000014 0.730458 0.876547 1.0000\n F F3 1.0 0.272519 0.877631 0.508857 1.0000\n F F4 1.0 0.7690470000000003 0.630885 0.4883990000000001 1.0000\n F F5 1.0 0.9873280000000002 0.766276 0.12708 1.0000\n F F6 1.0 0.127685 0.511872 0.731609 1.0000\n F F7 1.0 0.371129 0.488088 0.230919 1.0000\n F F8 1.0 0.510728 0.230277 0.63008 1.0000\n F F9 1.0 0.7359610000000002 0.376879 0.983622 1.0000\n F F10 1.0 0.231286 0.125339 0.012072 1.0000\n F F11 1.0 0.010068 0.270851 0.379896 1.0000\n F F12 1.0 0.87898 0.009488 0.770964 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4F12Sr\n_chemical_formula_sum \"Li4 Fe4 F12 Sr1\"\n_cell_length_a 6.105144\n_cell_length_b 6.11173082\n_cell_length_c 6.12676191\n_cell_angle_alpha 90.09645642\n_cell_angle_beta 90.04854480000002\n_cell_angle_gamma 90.17288889\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8797350000000002 0.11900100000000002 0.121682 1.0000\n Li Li2 1.0 0.61948 0.879416 0.623894 1.0000\n Li Li3 1.0 0.37490700000000005 0.377 0.877591 1.0000\n Li Li4 1.0 0.12269600000000001 0.625562 0.379775 1.0000\n Fe Fe1 1.0 0.159476 0.835034 0.835437 1.0000\n Fe Fe2 1.0 0.6654680000000002 0.658871 0.161064 1.0000\n Fe Fe3 1.0 0.834945 0.33783700000000005 0.658023 1.0000\n Fe Fe4 1.0 0.340545 0.162223 0.333928 1.0000\n F F1 1.0 0.6235880000000001 0.987011 0.268563 1.0000\n F F2 1.0 0.48443000000000014 0.730458 0.876547 1.0000\n F F3 1.0 0.272519 0.877631 0.508857 1.0000\n F F4 1.0 0.7690470000000003 0.630885 0.4883990000000001 1.0000\n F F5 1.0 0.9873280000000002 0.766276 0.12708 1.0000\n F F6 1.0 0.127685 0.511872 0.731609 1.0000\n F F7 1.0 0.371129 0.488088 0.230919 1.0000\n F F8 1.0 0.510728 0.230277 0.63008 1.0000\n F F9 1.0 0.7359610000000002 0.376879 0.983622 1.0000\n F F10 1.0 0.231286 0.125339 0.012072 1.0000\n F F11 1.0 0.010068 0.270851 0.379896 1.0000\n F F12 1.0 0.87898 0.009488 0.770964 1.0000\n Sr Sr1 1.0 0.6713546820000001 0.8402976759999999 0.35658096 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "994df168-149c-448d-8ff5-691e4df4311d", "mp_id": "mp-1195020", "action_prompt": "Insert a Be atom in the line between atoms at indices 18 and 19, and the inserted atom must be 7.08 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24Be\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24 Be1\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n Be Be1 1.0 0.651131 0.82590441 0.32678081000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d839e57e-235a-425e-966d-d75088458c00", "mp_id": "mp-768505", "action_prompt": "Insert a Tc atom in the line between atoms at indices 29 and 1, and the inserted atom must be 6.18 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu6Ga6O18\n_chemical_formula_sum \"Lu6 Ga6 O18\"\n_cell_length_a 5.90261744\n_cell_length_b 5.90261585\n_cell_length_c 11.574137249999998\n_cell_angle_alpha 89.99999338\n_cell_angle_beta 89.99995016\n_cell_angle_gamma 119.99938731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.33333332 0.66666497 0.23195968999999997 1.0000\n Lu Lu2 1.0 0.9999995 2.13e-06 0.27298811 1.0000\n Lu Lu3 1.0 0.9999953800000002 0.9999964500000001 0.77299083 1.0000\n Lu Lu4 1.0 0.33333156 0.66666284 0.73195965 1.0000\n Lu Lu5 1.0 0.66666829 0.33333259 0.73195988 1.0000\n Lu Lu6 1.0 0.66666839 0.33333326 0.23195930999999997 1.0000\n Ga Ga1 1.0 0.9999993200000001 0.66605515 0.49884447 1.0000\n Ga Ga2 1.0 2.2999999999030374e-07 0.33394341 0.99884667 1.0000\n Ga Ga3 1.0 0.33394687 0.33394718 0.49884424 1.0000\n Ga Ga4 1.0 0.66605415 0.66605306 0.9988467199999999 1.0000\n Ga Ga5 1.0 0.33394417 9.000000000000029e-08 0.9988451599999999 1.0000\n Ga Ga6 1.0 0.66605462 0.9999989599999999 0.49884406 1.0000\n O O1 1.0 0.9999994 0.69478637 0.66331082 1.0000\n O O2 1.0 0.9999944600000001 0.6385976 0.33570979 1.0000\n O O3 1.0 2.2099999999894274e-06 0.36140204 0.83571293 1.0000\n O O4 1.0 0.9999993200000002 0.30521236 0.16331341 1.0000\n O O5 1.0 0.33333155 0.66666418 0.01916189 1.0000\n O O6 1.0 2.5900000000000006e-06 4.76e-06 0.47444858 1.0000\n O O7 1.0 0.99999969 0.99999913 0.97446087 1.0000\n O O8 1.0 0.33333257 0.66666936 0.5191506 1.0000\n O O9 1.0 0.30520855 0.30521323 0.66330667 1.0000\n O O10 1.0 0.3614063 0.3614007 0.33571056 1.0000\n O O11 1.0 0.30521131 1.0300000000000003e-06 0.16331093 1.0000\n O O12 1.0 0.63860067 0.63859845 0.8357148099999999 1.0000\n O O13 1.0 0.69479518 0.69479403 0.16330913 1.0000\n O O14 1.0 0.36140475 8.46e-06 0.83571175 1.0000\n O O15 1.0 0.66667028 0.33333514 0.51914995 1.0000\n O O16 1.0 0.66666774 0.33333203 0.01916017 1.0000\n O O17 1.0 0.63859118 0.99999135 0.33570998 1.0000\n O O18 1.0 0.6947844700000001 0.9999987100000001 0.66330937 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu6Ga6O18Tc\n_chemical_formula_sum \"Lu6 Ga6 O18 Tc1\"\n_cell_length_a 5.90261744\n_cell_length_b 5.90261585\n_cell_length_c 11.574137249999998\n_cell_angle_alpha 89.99999338\n_cell_angle_beta 89.99995016\n_cell_angle_gamma 119.99938731\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.33333332 0.66666497 0.23195968999999997 1.0000\n Lu Lu2 1.0 0.9999995 2.13e-06 0.27298811 1.0000\n Lu Lu3 1.0 0.9999953800000002 0.9999964500000001 0.77299083 1.0000\n Lu Lu4 1.0 0.33333156 0.66666284 0.73195965 1.0000\n Lu Lu5 1.0 0.66666829 0.33333259 0.73195988 1.0000\n Lu Lu6 1.0 0.66666839 0.33333326 0.23195930999999997 1.0000\n Ga Ga1 1.0 0.9999993200000001 0.66605515 0.49884447 1.0000\n Ga Ga2 1.0 2.2999999999030374e-07 0.33394341 0.99884667 1.0000\n Ga Ga3 1.0 0.33394687 0.33394718 0.49884424 1.0000\n Ga Ga4 1.0 0.66605415 0.66605306 0.9988467199999999 1.0000\n Ga Ga5 1.0 0.33394417 9.000000000000029e-08 0.9988451599999999 1.0000\n Ga Ga6 1.0 0.66605462 0.9999989599999999 0.49884406 1.0000\n O O1 1.0 0.9999994 0.69478637 0.66331082 1.0000\n O O2 1.0 0.9999944600000001 0.6385976 0.33570979 1.0000\n O O3 1.0 2.2099999999894274e-06 0.36140204 0.83571293 1.0000\n O O4 1.0 0.9999993200000002 0.30521236 0.16331341 1.0000\n O O5 1.0 0.33333155 0.66666418 0.01916189 1.0000\n O O6 1.0 2.5900000000000006e-06 4.76e-06 0.47444858 1.0000\n O O7 1.0 0.99999969 0.99999913 0.97446087 1.0000\n O O8 1.0 0.33333257 0.66666936 0.5191506 1.0000\n O O9 1.0 0.30520855 0.30521323 0.66330667 1.0000\n O O10 1.0 0.3614063 0.3614007 0.33571056 1.0000\n O O11 1.0 0.30521131 1.0300000000000003e-06 0.16331093 1.0000\n O O12 1.0 0.63860067 0.63859845 0.8357148099999999 1.0000\n O O13 1.0 0.69479518 0.69479403 0.16330913 1.0000\n O O14 1.0 0.36140475 8.46e-06 0.83571175 1.0000\n O O15 1.0 0.66667028 0.33333514 0.51914995 1.0000\n O O16 1.0 0.66666774 0.33333203 0.01916017 1.0000\n O O17 1.0 0.63859118 0.99999135 0.33570998 1.0000\n O O18 1.0 0.6947844700000001 0.9999987100000001 0.66330937 1.0000\n Tc Tc1 1.0 0.9215592372899999 0.25700125106000005 0.37330067381999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c2605f8-cccc-4c6a-a522-91abd21c3647", "mp_id": "mp-1235973", "action_prompt": "Insert a He atom in the line between atoms at indices 18 and 15, and the inserted atom must be 2.10 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY4Ag4O12\n_chemical_formula_sum \"Li1 Y4 Ag4 O12\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY4Ag4O12He\n_chemical_formula_sum \"Li1 Y4 Ag4 O12 He1\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n He He1 1.0 0.30257803000000005 0.08538949500000001 0.8967317950000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1cd7aa1f-e55d-4fd6-9bcf-9b2f87a258ac", "mp_id": "mp-1102412", "action_prompt": "Insert a Ta atom in the line between atoms at indices 9 and 6, and the inserted atom must be 0.83 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4O8\n_chemical_formula_sum \"Cr4 O8\"\n_cell_length_a 4.26593859\n_cell_length_b 4.87969859\n_cell_length_c 5.36925859\n_cell_angle_alpha 90.0002688\n_cell_angle_beta 90.0000897\n_cell_angle_gamma 90.0042059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4999996 0.24999826 0.6455514 1.0000\n Cr Cr2 1.0 5.9200000000000196e-06 0.7500011800000003 0.85435828 1.0000\n Cr Cr3 1.0 0.49999542 0.75000406 0.35442615000000005 1.0000\n Cr Cr4 1.0 3.54e-06 0.24999693 0.14566615 1.0000\n O O1 1.0 0.76457359 0.08291808000000002 0.8828837 1.0000\n O O2 1.0 0.73534431 0.58286581 0.61705543 1.0000\n O O3 1.0 0.26466407 0.91713349 0.61705747 1.0000\n O O4 1.0 0.23543442000000003 0.41708316000000006 0.88288617 1.0000\n O O5 1.0 0.2354122 0.9171050800000001 0.117157 1.0000\n O O6 1.0 0.26466384 0.41713154 0.3829016200000001 1.0000\n O O7 1.0 0.73532427 0.08287053000000001 0.38290044 1.0000\n O O8 1.0 0.76457981 0.58289388 0.1171572 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4O8Ta\n_chemical_formula_sum \"Cr4 O8 Ta1\"\n_cell_length_a 4.26593859\n_cell_length_b 4.87969859\n_cell_length_c 5.36925859\n_cell_angle_alpha 90.0002688\n_cell_angle_beta 90.0000897\n_cell_angle_gamma 90.0042059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4999996 0.24999826 0.6455514 1.0000\n Cr Cr2 1.0 5.9200000000000196e-06 0.7500011800000003 0.85435828 1.0000\n Cr Cr3 1.0 0.49999542 0.75000406 0.35442615000000005 1.0000\n Cr Cr4 1.0 3.54e-06 0.24999693 0.14566615 1.0000\n O O1 1.0 0.76457359 0.08291808000000002 0.8828837 1.0000\n O O2 1.0 0.73534431 0.58286581 0.61705543 1.0000\n O O3 1.0 0.26466407 0.91713349 0.61705747 1.0000\n O O4 1.0 0.23543442000000003 0.41708316000000006 0.88288617 1.0000\n O O5 1.0 0.2354122 0.9171050800000001 0.117157 1.0000\n O O6 1.0 0.26466384 0.41713154 0.3829016200000001 1.0000\n O O7 1.0 0.73532427 0.08287053000000001 0.38290044 1.0000\n O O8 1.0 0.76457981 0.58289388 0.1171572 1.0000\n Ta Ta1 1.0 0.26466390922999994 0.56763212695 0.4533825308500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "085c83d0-75c0-4102-951d-029191eb43f0", "mp_id": "mp-1095574", "action_prompt": "Insert a Bk atom in the line between atoms at indices 3 and 8, and the inserted atom must be 2.77 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4\n_chemical_formula_sum \"Ce4 Ga4 Ag4\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4Bk\n_chemical_formula_sum \"Ce4 Ga4 Ag4 Bk1\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n Bk Bk1 1.0 0.6945 0.344930629 0.612567603 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c518664-dd3c-4349-9780-521a5e27ec40", "mp_id": "mp-1023289", "action_prompt": "Insert a Cs atom in the line between atoms at indices 7 and 11, and the inserted atom must be 2.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Al2W2\n_chemical_formula_sum \"Mg12 Al2 W2\"\n_cell_length_a 4.961791\n_cell_length_b 5.848886\n_cell_length_c 10.827339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251019 0.42072399999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748981 0.42072399999999993 1.0000\n Mg Mg3 1.0 0.0 0.738872 0.084537 1.0000\n Mg Mg4 1.0 0.0 0.261128 0.084537 1.0000\n Mg Mg5 1.0 0.0 0.0 0.327284 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.321374 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751019 0.920724 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.248981 0.920724 1.0000\n Mg Mg9 1.0 0.0 0.23887199999999997 0.584537 1.0000\n Mg Mg10 1.0 0.0 0.761128 0.584537 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.827284 1.0000\n Mg Mg12 1.0 0.0 0.0 0.821374 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.168604 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.668604 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.172212 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.672212 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Al2W2Cs\n_chemical_formula_sum \"Mg12 Al2 W2 Cs1\"\n_cell_length_a 4.961791\n_cell_length_b 5.848886\n_cell_length_c 10.827339\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.251019 0.42072399999999993 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.748981 0.42072399999999993 1.0000\n Mg Mg3 1.0 0.0 0.738872 0.084537 1.0000\n Mg Mg4 1.0 0.0 0.261128 0.084537 1.0000\n Mg Mg5 1.0 0.0 0.0 0.327284 1.0000\n Mg Mg6 1.0 0.0 0.49999999999999994 0.321374 1.0000\n Mg Mg7 1.0 0.4999999999999999 0.751019 0.920724 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.248981 0.920724 1.0000\n Mg Mg9 1.0 0.0 0.23887199999999997 0.584537 1.0000\n Mg Mg10 1.0 0.0 0.761128 0.584537 1.0000\n Mg Mg11 1.0 0.0 0.49999999999999994 0.827284 1.0000\n Mg Mg12 1.0 0.0 0.0 0.821374 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.168604 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.668604 1.0000\n W W1 1.0 0.4999999999999999 0.49999999999999994 0.172212 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.672212 1.0000\n Cs Cs1 1.0 0.17449999999999996 0.086894369 0.8560471500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a30da5de-7b60-41d5-9ca0-0d3473154e6f", "mp_id": "mp-1021306", "action_prompt": "Insert a Ba atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.21 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mg12B2\n_chemical_formula_sum \"Li2 Mg12 B2\"\n_cell_length_a 4.576494\n_cell_length_b 6.473941\n_cell_length_c 10.486589\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999983 0.330113 1.0000\n Li Li2 1.0 0.0 0.0 0.8301130000000001 1.0000\n Mg Mg1 1.0 0.0 0.279094 0.098471 1.0000\n Mg Mg2 1.0 0.0 0.720906 0.098471 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999983 0.8385250000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.233185 0.894804 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7668149999999998 0.894804 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999983 0.655452 1.0000\n Mg Mg7 1.0 0.0 0.779094 0.598471 1.0000\n Mg Mg8 1.0 0.0 0.22090599999999996 0.598471 1.0000\n Mg Mg9 1.0 0.0 0.0 0.338525 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.733185 0.394804 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.266815 0.394804 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.15545200000000003 1.0000\n B B1 1.0 0.4999999999999999 0.49999999999999983 0.18936 1.0000\n B B2 1.0 0.4999999999999999 0.0 0.68936 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mg12B2Ba\n_chemical_formula_sum \"Li2 Mg12 B2 Ba1\"\n_cell_length_a 4.576494\n_cell_length_b 6.473941\n_cell_length_c 10.486589\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999983 0.330113 1.0000\n Li Li2 1.0 0.0 0.0 0.8301130000000001 1.0000\n Mg Mg1 1.0 0.0 0.279094 0.098471 1.0000\n Mg Mg2 1.0 0.0 0.720906 0.098471 1.0000\n Mg Mg3 1.0 0.0 0.49999999999999983 0.8385250000000001 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.233185 0.894804 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.7668149999999998 0.894804 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.49999999999999983 0.655452 1.0000\n Mg Mg7 1.0 0.0 0.779094 0.598471 1.0000\n Mg Mg8 1.0 0.0 0.22090599999999996 0.598471 1.0000\n Mg Mg9 1.0 0.0 0.0 0.338525 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.733185 0.394804 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.266815 0.394804 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.0 0.15545200000000003 1.0000\n B B1 1.0 0.4999999999999999 0.49999999999999983 0.18936 1.0000\n B B2 1.0 0.4999999999999999 0.0 0.68936 1.0000\n Ba Ba1 1.0 0.12249999999999997 0.4346303249999999 0.8523133549999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f437473-59d1-4b9c-9370-9fcea3021cf3", "mp_id": "mp-530600", "action_prompt": "Insert a Cs atom in the line between atoms at indices 61 and 67, and the inserted atom must be 1.26 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Ti21O48\n_chemical_formula_sum \"Li14 Ti21 O48\"\n_cell_length_a 5.97534046\n_cell_length_b 5.975340460000001\n_cell_length_c 29.236752079999995\n_cell_angle_alpha 89.9418527\n_cell_angle_beta 89.9418527\n_cell_angle_gamma 60.01494276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.666259 0.666259 0.16514399999999993 1.0000\n Li Li2 1.0 0.6672020000000001 0.667202 0.042518 1.0000\n Li Li3 1.0 0.333176 0.33317599999999997 0.3321629999999998 1.0000\n Li Li4 1.0 0.333559 0.333559 0.209042 1.0000\n Li Li5 1.0 6.899999999999994e-05 6.900000000000002e-05 0.187188 1.0000\n Li Li6 1.0 0.0001330000000000001 0.000133 0.376149 1.0000\n Li Li7 1.0 0.9997580000000003 0.9997579999999998 0.4988029999999999 1.0000\n Li Li8 1.0 0.662984 0.662984 0.6677019999999997 1.0000\n Li Li9 1.0 0.6682160000000001 0.668216 0.543753 1.0000\n Li Li10 1.0 0.33568700000000007 0.335687 0.7092289999999998 1.0000\n Li Li11 1.0 0.332243 0.332243 0.5214489999999999 1.0000\n Li Li12 1.0 0.3312650000000002 0.3312649999999999 0.8322129999999996 1.0000\n Li Li13 1.0 0.002895000000000001 0.0028949999999999996 0.8736819999999996 1.0000\n Li Li14 1.0 0.833499 0.833499 0.7706319999999999 1.0000\n Ti Ti1 1.0 0.16192100000000004 0.675178 0.10615299999999996 1.0000\n Ti Ti2 1.0 0.675178 0.16192099999999998 0.10615299999999996 1.0000\n Ti Ti3 1.0 0.33571700000000004 0.335717 0.02126899999999999 1.0000\n Ti Ti4 1.0 0.162649 0.162649 0.105993 1.0000\n Ti Ti5 1.0 0.836805 0.326395 0.2687209999999999 1.0000\n Ti Ti6 1.0 0.326395 0.8368049999999999 0.2687209999999999 1.0000\n Ti Ti7 1.0 0.496464 0.007054999999999998 0.4395839999999998 1.0000\n Ti Ti8 1.0 0.8367790000000002 0.8367789999999998 0.268703 1.0000\n Ti Ti9 1.0 0.00705500000000005 0.4964639999999999 0.4395839999999998 1.0000\n Ti Ti10 1.0 0.666668 0.666668 0.3541909999999999 1.0000\n Ti Ti11 1.0 0.1710860000000002 0.6609619999999998 0.6014889999999997 1.0000\n Ti Ti12 1.0 0.49648900000000007 0.496489 0.43962799999999985 1.0000\n Ti Ti13 1.0 0.6609620000000003 0.171086 0.6014889999999997 1.0000\n Ti Ti14 1.0 0.168705 0.168705 0.603677 1.0000\n Ti Ti15 1.0 0.833565 0.332378 0.770327 1.0000\n Ti Ti16 1.0 0.3323780000000001 0.8335649999999998 0.770327 1.0000\n Ti Ti17 1.0 0.9872700000000001 0.9872699999999998 0.6898399999999998 1.0000\n Ti Ti18 1.0 0.49658700000000006 0.0007390000000000007 0.9386019999999997 1.0000\n Ti Ti19 1.0 0.000739000000000032 0.49658699999999995 0.9386019999999997 1.0000\n Ti Ti20 1.0 0.678526 0.678526 0.8501509999999997 1.0000\n Ti Ti21 1.0 0.49995300000000004 0.49995299999999987 0.9369849999999996 1.0000\n O O1 1.0 0.481005 0.481005 0.064689 1.0000\n O O2 1.0 0.03915400000000002 0.480701 0.064793 1.0000\n O O3 1.0 0.333278 0.333278 0.1403119999999999 1.0000\n O O4 1.0 0.48070100000000004 0.039153999999999994 0.064793 1.0000\n O O5 1.0 0.15468800000000002 0.15468799999999996 0.23513799999999993 1.0000\n O O6 1.0 0.84448 0.310529 0.140086 1.0000\n O O7 1.0 0.31052900000000017 0.8444799999999998 0.140086 1.0000\n O O8 1.0 0.9999770000000002 0.9999769999999999 0.3062889999999998 1.0000\n O O9 1.0 0.691079 0.154662 0.23509299999999994 1.0000\n O O10 1.0 0.9999570000000001 0.9999569999999999 0.07082799999999996 1.0000\n O O11 1.0 0.1546620000000001 0.6910789999999998 0.23509299999999994 1.0000\n O O12 1.0 0.844432 0.8444319999999998 0.140173 1.0000\n O O13 1.0 0.8141160000000001 0.8141159999999997 0.39774699999999996 1.0000\n O O14 1.0 0.51928 0.961485 0.310552 1.0000\n O O15 1.0 0.961485 0.51928 0.310552 1.0000\n O O16 1.0 0.666599 0.6665989999999999 0.473592 1.0000\n O O17 1.0 0.6667029999999999 0.666703 0.23485999999999993 1.0000\n O O18 1.0 0.3718520000000002 0.8140519999999998 0.39777799999999996 1.0000\n O O19 1.0 0.5191940000000002 0.5191939999999999 0.31057999999999997 1.0000\n O O20 1.0 0.8140519999999999 0.371851 0.39777799999999996 1.0000\n O O21 1.0 0.4882060000000001 0.48820599999999986 0.568091 1.0000\n O O22 1.0 0.17853700000000006 0.6424239999999999 0.47324599999999983 1.0000\n O O23 1.0 0.642424 0.17853699999999995 0.47324599999999983 1.0000\n O O24 1.0 0.33335099999999995 0.333351 0.4020639999999999 1.0000\n O O25 1.0 0.025178000000000065 0.4887489999999999 0.5686949999999996 1.0000\n O O26 1.0 0.334269 0.3342689999999999 0.6392309999999997 1.0000\n O O27 1.0 0.48874900000000004 0.025177999999999996 0.5686949999999996 1.0000\n O O28 1.0 0.17850000000000002 0.17849999999999996 0.47321499999999983 1.0000\n O O29 1.0 0.1506160000000001 0.150616 0.7302799999999997 1.0000\n O O30 1.0 0.8534090000000001 0.29312499999999997 0.642017 1.0000\n O O31 1.0 0.29312500000000014 0.853409 0.642017 1.0000\n O O32 1.0 0.011954000000000003 0.011953999999999998 0.805213 1.0000\n O O33 1.0 0.703531 0.164306 0.7282699999999996 1.0000\n O O34 1.0 0.9993310000000001 0.999331 0.56738 1.0000\n O O35 1.0 0.164306 0.703531 0.7282699999999996 1.0000\n O O36 1.0 0.8508119999999999 0.850812 0.643334 1.0000\n O O37 1.0 0.5035039999999998 0.963857 0.813029 1.0000\n O O38 1.0 0.8163630000000002 0.816363 0.898351 1.0000\n O O39 1.0 0.963857 0.5035039999999998 0.813029 1.0000\n O O40 1.0 0.6669780000000002 0.6669779999999998 0.9732729999999997 1.0000\n O O41 1.0 0.6549600000000001 0.6549599999999999 0.7362419999999998 1.0000\n O O42 1.0 0.36885 0.8154969999999999 0.8995669999999999 1.0000\n O O43 1.0 0.8154970000000002 0.36884999999999996 0.8995669999999999 1.0000\n O O44 1.0 0.516906 0.516906 0.8114439999999997 1.0000\n O O45 1.0 0.18765699999999996 0.623069 0.9765189999999997 1.0000\n O O46 1.0 0.6230690000000002 0.18765699999999996 0.9765189999999997 1.0000\n O O47 1.0 0.332845 0.332845 0.9019639999999997 1.0000\n O O48 1.0 0.187157 0.187157 0.976561 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Ti21O48Cs\n_chemical_formula_sum \"Li14 Ti21 O48 Cs1\"\n_cell_length_a 5.97534046\n_cell_length_b 5.975340460000001\n_cell_length_c 29.236752079999995\n_cell_angle_alpha 89.9418527\n_cell_angle_beta 89.9418527\n_cell_angle_gamma 60.01494276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.666259 0.666259 0.16514399999999993 1.0000\n Li Li2 1.0 0.6672020000000001 0.667202 0.042518 1.0000\n Li Li3 1.0 0.333176 0.33317599999999997 0.3321629999999998 1.0000\n Li Li4 1.0 0.333559 0.333559 0.209042 1.0000\n Li Li5 1.0 6.899999999999994e-05 6.900000000000002e-05 0.187188 1.0000\n Li Li6 1.0 0.0001330000000000001 0.000133 0.376149 1.0000\n Li Li7 1.0 0.9997580000000003 0.9997579999999998 0.4988029999999999 1.0000\n Li Li8 1.0 0.662984 0.662984 0.6677019999999997 1.0000\n Li Li9 1.0 0.6682160000000001 0.668216 0.543753 1.0000\n Li Li10 1.0 0.33568700000000007 0.335687 0.7092289999999998 1.0000\n Li Li11 1.0 0.332243 0.332243 0.5214489999999999 1.0000\n Li Li12 1.0 0.3312650000000002 0.3312649999999999 0.8322129999999996 1.0000\n Li Li13 1.0 0.002895000000000001 0.0028949999999999996 0.8736819999999996 1.0000\n Li Li14 1.0 0.833499 0.833499 0.7706319999999999 1.0000\n Ti Ti1 1.0 0.16192100000000004 0.675178 0.10615299999999996 1.0000\n Ti Ti2 1.0 0.675178 0.16192099999999998 0.10615299999999996 1.0000\n Ti Ti3 1.0 0.33571700000000004 0.335717 0.02126899999999999 1.0000\n Ti Ti4 1.0 0.162649 0.162649 0.105993 1.0000\n Ti Ti5 1.0 0.836805 0.326395 0.2687209999999999 1.0000\n Ti Ti6 1.0 0.326395 0.8368049999999999 0.2687209999999999 1.0000\n Ti Ti7 1.0 0.496464 0.007054999999999998 0.4395839999999998 1.0000\n Ti Ti8 1.0 0.8367790000000002 0.8367789999999998 0.268703 1.0000\n Ti Ti9 1.0 0.00705500000000005 0.4964639999999999 0.4395839999999998 1.0000\n Ti Ti10 1.0 0.666668 0.666668 0.3541909999999999 1.0000\n Ti Ti11 1.0 0.1710860000000002 0.6609619999999998 0.6014889999999997 1.0000\n Ti Ti12 1.0 0.49648900000000007 0.496489 0.43962799999999985 1.0000\n Ti Ti13 1.0 0.6609620000000003 0.171086 0.6014889999999997 1.0000\n Ti Ti14 1.0 0.168705 0.168705 0.603677 1.0000\n Ti Ti15 1.0 0.833565 0.332378 0.770327 1.0000\n Ti Ti16 1.0 0.3323780000000001 0.8335649999999998 0.770327 1.0000\n Ti Ti17 1.0 0.9872700000000001 0.9872699999999998 0.6898399999999998 1.0000\n Ti Ti18 1.0 0.49658700000000006 0.0007390000000000007 0.9386019999999997 1.0000\n Ti Ti19 1.0 0.000739000000000032 0.49658699999999995 0.9386019999999997 1.0000\n Ti Ti20 1.0 0.678526 0.678526 0.8501509999999997 1.0000\n Ti Ti21 1.0 0.49995300000000004 0.49995299999999987 0.9369849999999996 1.0000\n O O1 1.0 0.481005 0.481005 0.064689 1.0000\n O O2 1.0 0.03915400000000002 0.480701 0.064793 1.0000\n O O3 1.0 0.333278 0.333278 0.1403119999999999 1.0000\n O O4 1.0 0.48070100000000004 0.039153999999999994 0.064793 1.0000\n O O5 1.0 0.15468800000000002 0.15468799999999996 0.23513799999999993 1.0000\n O O6 1.0 0.84448 0.310529 0.140086 1.0000\n O O7 1.0 0.31052900000000017 0.8444799999999998 0.140086 1.0000\n O O8 1.0 0.9999770000000002 0.9999769999999999 0.3062889999999998 1.0000\n O O9 1.0 0.691079 0.154662 0.23509299999999994 1.0000\n O O10 1.0 0.9999570000000001 0.9999569999999999 0.07082799999999996 1.0000\n O O11 1.0 0.1546620000000001 0.6910789999999998 0.23509299999999994 1.0000\n O O12 1.0 0.844432 0.8444319999999998 0.140173 1.0000\n O O13 1.0 0.8141160000000001 0.8141159999999997 0.39774699999999996 1.0000\n O O14 1.0 0.51928 0.961485 0.310552 1.0000\n O O15 1.0 0.961485 0.51928 0.310552 1.0000\n O O16 1.0 0.666599 0.6665989999999999 0.473592 1.0000\n O O17 1.0 0.6667029999999999 0.666703 0.23485999999999993 1.0000\n O O18 1.0 0.3718520000000002 0.8140519999999998 0.39777799999999996 1.0000\n O O19 1.0 0.5191940000000002 0.5191939999999999 0.31057999999999997 1.0000\n O O20 1.0 0.8140519999999999 0.371851 0.39777799999999996 1.0000\n O O21 1.0 0.4882060000000001 0.48820599999999986 0.568091 1.0000\n O O22 1.0 0.17853700000000006 0.6424239999999999 0.47324599999999983 1.0000\n O O23 1.0 0.642424 0.17853699999999995 0.47324599999999983 1.0000\n O O24 1.0 0.33335099999999995 0.333351 0.4020639999999999 1.0000\n O O25 1.0 0.025178000000000065 0.4887489999999999 0.5686949999999996 1.0000\n O O26 1.0 0.334269 0.3342689999999999 0.6392309999999997 1.0000\n O O27 1.0 0.48874900000000004 0.025177999999999996 0.5686949999999996 1.0000\n O O28 1.0 0.17850000000000002 0.17849999999999996 0.47321499999999983 1.0000\n O O29 1.0 0.1506160000000001 0.150616 0.7302799999999997 1.0000\n O O30 1.0 0.8534090000000001 0.29312499999999997 0.642017 1.0000\n O O31 1.0 0.29312500000000014 0.853409 0.642017 1.0000\n O O32 1.0 0.011954000000000003 0.011953999999999998 0.805213 1.0000\n O O33 1.0 0.703531 0.164306 0.7282699999999996 1.0000\n O O34 1.0 0.9993310000000001 0.999331 0.56738 1.0000\n O O35 1.0 0.164306 0.703531 0.7282699999999996 1.0000\n O O36 1.0 0.8508119999999999 0.850812 0.643334 1.0000\n O O37 1.0 0.5035039999999998 0.963857 0.813029 1.0000\n O O38 1.0 0.8163630000000002 0.816363 0.898351 1.0000\n O O39 1.0 0.963857 0.5035039999999998 0.813029 1.0000\n O O40 1.0 0.6669780000000002 0.6669779999999998 0.9732729999999997 1.0000\n O O41 1.0 0.6549600000000001 0.6549599999999999 0.7362419999999998 1.0000\n O O42 1.0 0.36885 0.8154969999999999 0.8995669999999999 1.0000\n O O43 1.0 0.8154970000000002 0.36884999999999996 0.8995669999999999 1.0000\n O O44 1.0 0.516906 0.516906 0.8114439999999997 1.0000\n O O45 1.0 0.18765699999999996 0.623069 0.9765189999999997 1.0000\n O O46 1.0 0.6230690000000002 0.18765699999999996 0.9765189999999997 1.0000\n O O47 1.0 0.332845 0.332845 0.9019639999999997 1.0000\n O O48 1.0 0.187157 0.187157 0.976561 1.0000\n Cs Cs1 1.0 0.542659282 0.060099128 0.6087483249999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14ed30a8-6f10-4cd4-8c6c-5cab45559747", "mp_id": "mp-637030", "action_prompt": "Insert a Re atom in the line between atoms at indices 9 and 10, and the inserted atom must be 1.31 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Al6Si4Pt\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Al6Si4PtRe\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1 Re1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Re Re1 1.0 0.7590787950000002 0.7590787950000002 0.7590787949999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae1d7670-96c1-4d08-aadc-03796b38daf0", "mp_id": "mp-1078353", "action_prompt": "Insert a Zn atom in the line between atoms at indices 3 and 18, and the inserted atom must be 2.20 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Pb4W2O12\n_chemical_formula_sum \"Mn2 Pb4 W2 O12\"\n_cell_length_a 5.80682125\n_cell_length_b 5.809345270000001\n_cell_length_c 10.05465674\n_cell_angle_alpha 73.28351843\n_cell_angle_beta 89.96123195999999\n_cell_angle_gamma 120.08865650999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7502810000000001 0.500098 0.7500600000000001 1.0000\n Mn Mn2 1.0 0.24973399999999993 0.5000949999999998 0.24990200000000004 1.0000\n Pb Pb1 1.0 0.6242910000000002 0.24913700000000008 0.125299 1.0000\n Pb Pb2 1.0 0.125033 0.25017899999999993 0.624737 1.0000\n Pb Pb3 1.0 0.874041 0.750854 0.374702 1.0000\n Pb Pb4 1.0 0.3767229999999999 0.7511759999999998 0.8748550000000002 1.0000\n W W1 1.0 0.0002260000000000077 0.9997690000000001 0.9998940000000001 1.0000\n W W2 1.0 0.49976500000000007 0.0002350000000000062 0.500121 1.0000\n O O1 1.0 0.11893200000000001 0.237192 0.118909 1.0000\n O O2 1.0 0.618535 0.23821399999999995 0.618807 1.0000\n O O3 1.0 0.381559 0.237786 0.3810680000000001 1.0000\n O O4 1.0 0.880936 0.23635199999999987 0.8811770000000001 1.0000\n O O5 1.0 0.6430680000000001 0.761449 0.118571 1.0000\n O O6 1.0 0.1429320000000002 0.7622590000000002 0.61865 1.0000\n O O7 1.0 0.38145 0.762807 0.381053 1.0000\n O O8 1.0 0.8815000000000001 0.76186 0.8811660000000001 1.0000\n O O9 1.0 0.11867899999999988 0.762498 0.11895700000000001 1.0000\n O O10 1.0 0.61812 0.762729 0.619071 1.0000\n O O11 1.0 0.8571190000000001 0.237901 0.381738 1.0000\n O O12 1.0 0.357074 0.23740900000000004 0.8812640000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Pb4W2O12Zn\n_chemical_formula_sum \"Mn2 Pb4 W2 O12 Zn1\"\n_cell_length_a 5.80682125\n_cell_length_b 5.809345270000001\n_cell_length_c 10.05465674\n_cell_angle_alpha 73.28351843\n_cell_angle_beta 89.96123195999999\n_cell_angle_gamma 120.08865650999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7502810000000001 0.500098 0.7500600000000001 1.0000\n Mn Mn2 1.0 0.24973399999999993 0.5000949999999998 0.24990200000000004 1.0000\n Pb Pb1 1.0 0.6242910000000002 0.24913700000000008 0.125299 1.0000\n Pb Pb2 1.0 0.125033 0.25017899999999993 0.624737 1.0000\n Pb Pb3 1.0 0.874041 0.750854 0.374702 1.0000\n Pb Pb4 1.0 0.3767229999999999 0.7511759999999998 0.8748550000000002 1.0000\n W W1 1.0 0.0002260000000000077 0.9997690000000001 0.9998940000000001 1.0000\n W W2 1.0 0.49976500000000007 0.0002350000000000062 0.500121 1.0000\n O O1 1.0 0.11893200000000001 0.237192 0.118909 1.0000\n O O2 1.0 0.618535 0.23821399999999995 0.618807 1.0000\n O O3 1.0 0.381559 0.237786 0.3810680000000001 1.0000\n O O4 1.0 0.880936 0.23635199999999987 0.8811770000000001 1.0000\n O O5 1.0 0.6430680000000001 0.761449 0.118571 1.0000\n O O6 1.0 0.1429320000000002 0.7622590000000002 0.61865 1.0000\n O O7 1.0 0.38145 0.762807 0.381053 1.0000\n O O8 1.0 0.8815000000000001 0.76186 0.8811660000000001 1.0000\n O O9 1.0 0.11867899999999988 0.762498 0.11895700000000001 1.0000\n O O10 1.0 0.61812 0.762729 0.619071 1.0000\n O O11 1.0 0.8571190000000001 0.237901 0.381738 1.0000\n O O12 1.0 0.357074 0.23740900000000004 0.8812640000000002 1.0000\n Zn Zn1 1.0 0.4508112700000001 0.24471528999999992 0.5166024450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7107e951-ed16-4287-90b3-56035408cde0", "mp_id": "mp-20817", "action_prompt": "Insert a Cr atom in the line between atoms at indices 8 and 3, and the inserted atom must be 3.26 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4Pt4Se4\n_chemical_formula_sum \"Ge4 Pt4 Se4\"\n_cell_length_a 6.02894882\n_cell_length_b 6.05269499\n_cell_length_c 6.11051989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.88147527 0.88247616 0.37477802 1.0000\n Ge Ge2 1.0 0.88147527 0.38247616 0.62522198 1.0000\n Ge Ge3 1.0 0.38147527 0.61752384 0.37477802 1.0000\n Ge Ge4 1.0 0.38147527 0.11752484 0.62522198 1.0000\n Pt Pt1 1.0 0.00253165 0.50935953 0.26019834 1.0000\n Pt Pt2 1.0 0.50253165 0.49064047 0.73980166 1.0000\n Pt Pt3 1.0 0.50253165 0.99064047 0.26019834 1.0000\n Pt Pt4 1.0 0.00253165 0.00935953 0.73980166 1.0000\n Se Se1 1.0 0.11409208 0.61668083 0.86326167 1.0000\n Se Se2 1.0 0.11409208 0.11668082999999999 0.13673833 1.0000\n Se Se3 1.0 0.61409208 0.88331917 0.86326167 1.0000\n Se Se4 1.0 0.61409208 0.38331917 0.13673833 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4Pt4Se4Cr\n_chemical_formula_sum \"Ge4 Pt4 Se4 Cr1\"\n_cell_length_a 6.02894882\n_cell_length_b 6.05269499\n_cell_length_c 6.11051989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.88147527 0.88247616 0.37477802 1.0000\n Ge Ge2 1.0 0.88147527 0.38247616 0.62522198 1.0000\n Ge Ge3 1.0 0.38147527 0.61752384 0.37477802 1.0000\n Ge Ge4 1.0 0.38147527 0.11752484 0.62522198 1.0000\n Pt Pt1 1.0 0.00253165 0.50935953 0.26019834 1.0000\n Pt Pt2 1.0 0.50253165 0.49064047 0.73980166 1.0000\n Pt Pt3 1.0 0.50253165 0.99064047 0.26019834 1.0000\n Pt Pt4 1.0 0.00253165 0.00935953 0.73980166 1.0000\n Se Se1 1.0 0.11409208 0.61668083 0.86326167 1.0000\n Se Se2 1.0 0.11409208 0.11668082999999999 0.13673833 1.0000\n Se Se3 1.0 0.61409208 0.88331917 0.86326167 1.0000\n Se Se4 1.0 0.61409208 0.38331917 0.13673833 1.0000\n Cr Cr1 1.0 0.34858713763 0.17892102677 0.6545008618699999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff311ff1-330a-40eb-b387-1898e945f4b9", "mp_id": "mp-771918", "action_prompt": "Insert a As atom in the line between atoms at indices 68 and 45, and the inserted atom must be 10.06 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Mn8P8O32F8\n_chemical_formula_sum \"Li16 Mn8 P8 O32 F8\"\n_cell_length_a 5.140871\n_cell_length_b 13.176346\n_cell_length_c 13.18498818\n_cell_angle_alpha 60.45596281000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.733325 0.17257399999999995 0.6487080000000001 1.0000\n Li Li2 1.0 0.730838 0.401416 0.420978 1.0000\n Li Li3 1.0 0.230838 0.09858400000000002 0.579022 1.0000\n Li Li4 1.0 0.718747 0.678 0.149342 1.0000\n Li Li5 1.0 0.23332500000000003 0.32742599999999994 0.35129200000000005 1.0000\n Li Li6 1.0 0.27417 0.825831 0.081889 1.0000\n Li Li7 1.0 0.77417 0.674169 0.918111 1.0000\n Li Li8 1.0 0.781253 0.17800000000000002 0.149342 1.0000\n Li Li9 1.0 0.21874700000000002 0.8219999999999998 0.850658 1.0000\n Li Li10 1.0 0.22583 0.32583100000000004 0.081889 1.0000\n Li Li11 1.0 0.72583 0.174169 0.918111 1.0000\n Li Li12 1.0 0.766675 0.672574 0.6487080000000001 1.0000\n Li Li13 1.0 0.281253 0.322 0.850658 1.0000\n Li Li14 1.0 0.769162 0.9014160000000001 0.420978 1.0000\n Li Li15 1.0 0.269162 0.5985840000000001 0.579022 1.0000\n Li Li16 1.0 0.266675 0.827426 0.35129200000000005 1.0000\n Mn Mn1 1.0 0.274245 0.32961299999999993 0.5789100000000001 1.0000\n Mn Mn2 1.0 0.774245 0.170387 0.42109 1.0000\n Mn Mn3 1.0 0.22936899999999996 0.5936090000000004 0.07726800000000002 1.0000\n Mn Mn4 1.0 0.729369 0.906391 0.922732 1.0000\n Mn Mn5 1.0 0.270631 0.09360900000000001 0.07726800000000002 1.0000\n Mn Mn6 1.0 0.770631 0.40639099999999995 0.922732 1.0000\n Mn Mn7 1.0 0.225755 0.8296129999999999 0.5789100000000001 1.0000\n Mn Mn8 1.0 0.725755 0.670387 0.42109 1.0000\n P P1 1.0 0.21785899999999997 0.08115699999999999 0.8332190000000002 1.0000\n P P2 1.0 0.21488 0.583551 0.332753 1.0000\n P P3 1.0 0.28512 0.08355100000000001 0.332753 1.0000\n P P4 1.0 0.717859 0.418843 0.166781 1.0000\n P P5 1.0 0.282141 0.5811570000000001 0.8332190000000002 1.0000\n P P6 1.0 0.71488 0.916449 0.667247 1.0000\n P P7 1.0 0.7851199999999999 0.416449 0.667247 1.0000\n P P8 1.0 0.782141 0.9188429999999999 0.166781 1.0000\n O O1 1.0 0.91245 0.07798799999999986 0.8424180000000002 1.0000\n O O2 1.0 0.675745 0.35350099999999995 0.603106 1.0000\n O O3 1.0 0.303335 0.14460899999999993 0.7038790000000001 1.0000\n O O4 1.0 0.909451 0.585895 0.33663 1.0000\n O O5 1.0 0.313159 0.45560500000000004 0.393078 1.0000\n O O6 1.0 0.813159 0.04439499999999998 0.606922 1.0000\n O O7 1.0 0.312836 0.6469350000000001 0.204653 1.0000\n O O8 1.0 0.667197 0.8535680000000001 0.10572300000000001 1.0000\n O O9 1.0 0.803335 0.35539100000000007 0.296121 1.0000\n O O10 1.0 0.175745 0.146499 0.3968940000000001 1.0000\n O O11 1.0 0.590549 0.08589500000000001 0.33663 1.0000\n O O12 1.0 0.823173 0.546075 0.10680400000000001 1.0000\n O O13 1.0 0.41245 0.42201200000000016 0.157582 1.0000\n O O14 1.0 0.323173 0.9539250000000002 0.893196 1.0000\n O O15 1.0 0.187164 0.146935 0.204653 1.0000\n O O16 1.0 0.8328030000000001 0.353568 0.10572300000000001 1.0000\n O O17 1.0 0.167197 0.6464320000000003 0.894277 1.0000\n O O18 1.0 0.8128360000000001 0.8530649999999999 0.7953470000000001 1.0000\n O O19 1.0 0.676827 0.046075 0.10680400000000001 1.0000\n O O20 1.0 0.58755 0.577988 0.8424180000000002 1.0000\n O O21 1.0 0.176827 0.4539250000000001 0.893196 1.0000\n O O22 1.0 0.40945100000000006 0.9141050000000001 0.66337 1.0000\n O O23 1.0 0.8242550000000001 0.8535010000000002 0.603106 1.0000\n O O24 1.0 0.196665 0.6446089999999999 0.7038790000000001 1.0000\n O O25 1.0 0.332803 0.14643200000000003 0.894277 1.0000\n O O26 1.0 0.687164 0.3530649999999999 0.7953470000000001 1.0000\n O O27 1.0 0.186841 0.9556050000000004 0.393078 1.0000\n O O28 1.0 0.686841 0.544395 0.606922 1.0000\n O O29 1.0 0.090549 0.4141050000000001 0.66337 1.0000\n O O30 1.0 0.696665 0.855391 0.296121 1.0000\n O O31 1.0 0.324255 0.6464990000000003 0.3968940000000001 1.0000\n O O32 1.0 0.08755 0.9220120000000004 0.157582 1.0000\n F F1 1.0 0.989178 0.263095 0.509437 1.0000\n F F2 1.0 0.48917800000000006 0.23690499999999998 0.490563 1.0000\n F F3 1.0 0.013687999999999999 0.7670320000000004 0.012111 1.0000\n F F4 1.0 0.513688 0.7329680000000001 0.9878890000000001 1.0000\n F F5 1.0 0.48631199999999997 0.267032 0.012111 1.0000\n F F6 1.0 0.9863119999999999 0.23296799999999995 0.9878890000000001 1.0000\n F F7 1.0 0.510822 0.7630950000000002 0.509437 1.0000\n F F8 1.0 0.010822 0.7369050000000003 0.490563 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Mn8P8O32F8As\n_chemical_formula_sum \"Li16 Mn8 P8 O32 F8 As1\"\n_cell_length_a 5.140871\n_cell_length_b 13.176346\n_cell_length_c 13.18498818\n_cell_angle_alpha 60.45596281000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.733325 0.17257399999999995 0.6487080000000001 1.0000\n Li Li2 1.0 0.730838 0.401416 0.420978 1.0000\n Li Li3 1.0 0.230838 0.09858400000000002 0.579022 1.0000\n Li Li4 1.0 0.718747 0.678 0.149342 1.0000\n Li Li5 1.0 0.23332500000000003 0.32742599999999994 0.35129200000000005 1.0000\n Li Li6 1.0 0.27417 0.825831 0.081889 1.0000\n Li Li7 1.0 0.77417 0.674169 0.918111 1.0000\n Li Li8 1.0 0.781253 0.17800000000000002 0.149342 1.0000\n Li Li9 1.0 0.21874700000000002 0.8219999999999998 0.850658 1.0000\n Li Li10 1.0 0.22583 0.32583100000000004 0.081889 1.0000\n Li Li11 1.0 0.72583 0.174169 0.918111 1.0000\n Li Li12 1.0 0.766675 0.672574 0.6487080000000001 1.0000\n Li Li13 1.0 0.281253 0.322 0.850658 1.0000\n Li Li14 1.0 0.769162 0.9014160000000001 0.420978 1.0000\n Li Li15 1.0 0.269162 0.5985840000000001 0.579022 1.0000\n Li Li16 1.0 0.266675 0.827426 0.35129200000000005 1.0000\n Mn Mn1 1.0 0.274245 0.32961299999999993 0.5789100000000001 1.0000\n Mn Mn2 1.0 0.774245 0.170387 0.42109 1.0000\n Mn Mn3 1.0 0.22936899999999996 0.5936090000000004 0.07726800000000002 1.0000\n Mn Mn4 1.0 0.729369 0.906391 0.922732 1.0000\n Mn Mn5 1.0 0.270631 0.09360900000000001 0.07726800000000002 1.0000\n Mn Mn6 1.0 0.770631 0.40639099999999995 0.922732 1.0000\n Mn Mn7 1.0 0.225755 0.8296129999999999 0.5789100000000001 1.0000\n Mn Mn8 1.0 0.725755 0.670387 0.42109 1.0000\n P P1 1.0 0.21785899999999997 0.08115699999999999 0.8332190000000002 1.0000\n P P2 1.0 0.21488 0.583551 0.332753 1.0000\n P P3 1.0 0.28512 0.08355100000000001 0.332753 1.0000\n P P4 1.0 0.717859 0.418843 0.166781 1.0000\n P P5 1.0 0.282141 0.5811570000000001 0.8332190000000002 1.0000\n P P6 1.0 0.71488 0.916449 0.667247 1.0000\n P P7 1.0 0.7851199999999999 0.416449 0.667247 1.0000\n P P8 1.0 0.782141 0.9188429999999999 0.166781 1.0000\n O O1 1.0 0.91245 0.07798799999999986 0.8424180000000002 1.0000\n O O2 1.0 0.675745 0.35350099999999995 0.603106 1.0000\n O O3 1.0 0.303335 0.14460899999999993 0.7038790000000001 1.0000\n O O4 1.0 0.909451 0.585895 0.33663 1.0000\n O O5 1.0 0.313159 0.45560500000000004 0.393078 1.0000\n O O6 1.0 0.813159 0.04439499999999998 0.606922 1.0000\n O O7 1.0 0.312836 0.6469350000000001 0.204653 1.0000\n O O8 1.0 0.667197 0.8535680000000001 0.10572300000000001 1.0000\n O O9 1.0 0.803335 0.35539100000000007 0.296121 1.0000\n O O10 1.0 0.175745 0.146499 0.3968940000000001 1.0000\n O O11 1.0 0.590549 0.08589500000000001 0.33663 1.0000\n O O12 1.0 0.823173 0.546075 0.10680400000000001 1.0000\n O O13 1.0 0.41245 0.42201200000000016 0.157582 1.0000\n O O14 1.0 0.323173 0.9539250000000002 0.893196 1.0000\n O O15 1.0 0.187164 0.146935 0.204653 1.0000\n O O16 1.0 0.8328030000000001 0.353568 0.10572300000000001 1.0000\n O O17 1.0 0.167197 0.6464320000000003 0.894277 1.0000\n O O18 1.0 0.8128360000000001 0.8530649999999999 0.7953470000000001 1.0000\n O O19 1.0 0.676827 0.046075 0.10680400000000001 1.0000\n O O20 1.0 0.58755 0.577988 0.8424180000000002 1.0000\n O O21 1.0 0.176827 0.4539250000000001 0.893196 1.0000\n O O22 1.0 0.40945100000000006 0.9141050000000001 0.66337 1.0000\n O O23 1.0 0.8242550000000001 0.8535010000000002 0.603106 1.0000\n O O24 1.0 0.196665 0.6446089999999999 0.7038790000000001 1.0000\n O O25 1.0 0.332803 0.14643200000000003 0.894277 1.0000\n O O26 1.0 0.687164 0.3530649999999999 0.7953470000000001 1.0000\n O O27 1.0 0.186841 0.9556050000000004 0.393078 1.0000\n O O28 1.0 0.686841 0.544395 0.606922 1.0000\n O O29 1.0 0.090549 0.4141050000000001 0.66337 1.0000\n O O30 1.0 0.696665 0.855391 0.296121 1.0000\n O O31 1.0 0.324255 0.6464990000000003 0.3968940000000001 1.0000\n O O32 1.0 0.08755 0.9220120000000004 0.157582 1.0000\n F F1 1.0 0.989178 0.263095 0.509437 1.0000\n F F2 1.0 0.48917800000000006 0.23690499999999998 0.490563 1.0000\n F F3 1.0 0.013687999999999999 0.7670320000000004 0.012111 1.0000\n F F4 1.0 0.513688 0.7329680000000001 0.9878890000000001 1.0000\n F F5 1.0 0.48631199999999997 0.267032 0.012111 1.0000\n F F6 1.0 0.9863119999999999 0.23296799999999995 0.9878890000000001 1.0000\n F F7 1.0 0.510822 0.7630950000000002 0.509437 1.0000\n F F8 1.0 0.010822 0.7369050000000003 0.490563 1.0000\n As As1 1.0 0.394791021 0.6523789730000001 0.506399685 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a072d0fb-eb3b-45bd-9400-127cbb3eeacf", "mp_id": "mp-570684", "action_prompt": "Insert a W atom in the line between atoms at indices 10 and 3, and the inserted atom must be 1.96 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Os8\n_chemical_formula_sum \"Zr4 Os8\"\n_cell_length_a 5.2087459\n_cell_length_b 5.20874741\n_cell_length_c 8.58838303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000971999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.333333 0.6666669999999999 0.06685797 1.0000\n Zr Zr2 1.0 0.333333 0.6666669999999999 0.43314203 1.0000\n Zr Zr3 1.0 0.666667 0.333333 0.56685797 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.93314203 1.0000\n Os Os1 1.0 0.17244280000000003 0.3448856 0.75 1.0000\n Os Os2 1.0 0.17244280000000015 0.8275572 0.75 1.0000\n Os Os3 1.0 0.34488560000000007 0.1724428 0.25 1.0000\n Os Os4 1.0 0.8275572 0.6551144 0.25 1.0000\n Os Os5 1.0 0.0 0.0 0.0 1.0000\n Os Os6 1.0 0.6551144000000002 0.8275572 0.75 1.0000\n Os Os7 1.0 0.8275572 0.1724428 0.25 1.0000\n Os Os8 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Os8W\n_chemical_formula_sum \"Zr4 Os8 W1\"\n_cell_length_a 5.2087459\n_cell_length_b 5.20874741\n_cell_length_c 8.58838303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000971999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.333333 0.6666669999999999 0.06685797 1.0000\n Zr Zr2 1.0 0.333333 0.6666669999999999 0.43314203 1.0000\n Zr Zr3 1.0 0.666667 0.333333 0.56685797 1.0000\n Zr Zr4 1.0 0.666667 0.333333 0.93314203 1.0000\n Os Os1 1.0 0.17244280000000003 0.3448856 0.75 1.0000\n Os Os2 1.0 0.17244280000000015 0.8275572 0.75 1.0000\n Os Os3 1.0 0.34488560000000007 0.1724428 0.25 1.0000\n Os Os4 1.0 0.8275572 0.6551144 0.25 1.0000\n Os Os5 1.0 0.0 0.0 0.0 1.0000\n Os Os6 1.0 0.6551144000000002 0.8275572 0.75 1.0000\n Os Os7 1.0 0.8275572 0.1724428 0.25 1.0000\n Os Os8 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W1 1.0 0.7752678850000001 0.22473211499999998 0.47202115975000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec21be58-2db4-4345-92ad-ff27b8c506e4", "mp_id": "mp-1198663", "action_prompt": "Insert a Mn atom in the line between atoms at indices 39 and 5, and the inserted atom must be 4.79 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Li4H24N12\n_chemical_formula_sum \"K8 Li4 H24 N12\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Li4H24N12Mn\n_chemical_formula_sum \"K8 Li4 H24 N12 Mn1\"\n_cell_length_a 7.004138\n_cell_length_b 7.004138\n_cell_length_c 12.005835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.5 0.347368 1.0000\n K K2 1.0 0.5 0.0 0.847368 1.0000\n K K3 1.0 0.0 0.5 0.6526320000000001 1.0000\n K K4 1.0 0.5 0.0 0.152632 1.0000\n K K5 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.0 1.0000\n K K7 1.0 0.5 0.5 0.25 1.0000\n K K8 1.0 0.5 0.5 0.7500000000000002 1.0000\n Li Li1 1.0 0.6432640000000001 0.352162 0.49999999999999994 1.0000\n Li Li2 1.0 0.35673600000000016 0.6478380000000004 0.49999999999999994 1.0000\n Li Li3 1.0 0.352162 0.35673600000000016 0.0 1.0000\n Li Li4 1.0 0.6478380000000004 0.6432640000000001 0.0 1.0000\n H H1 1.0 0.6791760000000003 0.7249780000000001 0.43303400000000003 1.0000\n H H2 1.0 0.32082400000000016 0.27502200000000004 0.43303400000000003 1.0000\n H H3 1.0 0.7249780000000001 0.32082400000000016 0.933034 1.0000\n H H4 1.0 0.27502200000000004 0.6791760000000003 0.933034 1.0000\n H H5 1.0 0.32082400000000016 0.27502200000000004 0.5669660000000001 1.0000\n H H6 1.0 0.6791760000000003 0.7249780000000001 0.5669660000000001 1.0000\n H H7 1.0 0.27502200000000004 0.6791760000000003 0.066966 1.0000\n H H8 1.0 0.7249780000000001 0.32082400000000016 0.066966 1.0000\n H H9 1.0 0.8181530000000001 0.16099200000000005 0.29283500000000007 1.0000\n H H10 1.0 0.1818470000000001 0.839008 0.29283500000000007 1.0000\n H H11 1.0 0.16099200000000005 0.1818470000000001 0.7928350000000003 1.0000\n H H12 1.0 0.839008 0.8181530000000001 0.7928350000000003 1.0000\n H H13 1.0 0.1818470000000001 0.839008 0.707165 1.0000\n H H14 1.0 0.8181530000000001 0.16099200000000005 0.707165 1.0000\n H H15 1.0 0.839008 0.8181530000000001 0.207165 1.0000\n H H16 1.0 0.16099200000000005 0.1818470000000001 0.207165 1.0000\n H H17 1.0 0.653274 0.08201 0.37346 1.0000\n H H18 1.0 0.34672600000000015 0.91799 0.37346 1.0000\n H H19 1.0 0.08201 0.34672600000000015 0.87346 1.0000\n H H20 1.0 0.91799 0.653274 0.87346 1.0000\n H H21 1.0 0.34672600000000015 0.91799 0.6265400000000001 1.0000\n H H22 1.0 0.653274 0.08201 0.6265400000000001 1.0000\n H H23 1.0 0.91799 0.653274 0.12654 1.0000\n H H24 1.0 0.08201 0.34672600000000015 0.12654 1.0000\n N N1 1.0 0.706699 0.6379510000000004 0.49999999999999994 1.0000\n N N2 1.0 0.293301 0.362049 0.49999999999999994 1.0000\n N N3 1.0 0.6379510000000004 0.293301 0.0 1.0000\n N N4 1.0 0.362049 0.706699 0.0 1.0000\n N N5 1.0 0.7205590000000003 0.2066050000000001 0.35104200000000013 1.0000\n N N6 1.0 0.2794410000000001 0.7933950000000001 0.35104200000000013 1.0000\n N N7 1.0 0.2066050000000001 0.2794410000000001 0.8510420000000001 1.0000\n N N8 1.0 0.7933950000000001 0.7205590000000003 0.8510420000000001 1.0000\n N N9 1.0 0.2794410000000001 0.7933950000000001 0.6489580000000001 1.0000\n N N10 1.0 0.7205590000000003 0.2066050000000001 0.6489580000000001 1.0000\n N N11 1.0 0.7933950000000001 0.7205590000000003 0.14895800000000003 1.0000\n N N12 1.0 0.2066050000000001 0.2794410000000001 0.14895800000000003 1.0000\n Mn Mn1 1.0 0.050324811 0.09823116100000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c986105a-82ea-4611-bfc4-44057664863a", "mp_id": "mp-758066", "action_prompt": "Insert a Cr atom in the line between atoms at indices 2 and 10, and the inserted atom must be 1.78 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6P8O28\n_chemical_formula_sum \"Li4 V6 P8 O28\"\n_cell_length_a 5.338507\n_cell_length_b 6.625273469999999\n_cell_length_c 16.03223444\n_cell_angle_alpha 81.67600264000001\n_cell_angle_beta 83.46847737\n_cell_angle_gamma 72.26610188\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.07285299999999992 0.2153179999999999 0.9928810000000003 1.0000\n Li Li2 1.0 0.3616139999999999 0.6832129999999997 0.11993300000000004 1.0000\n Li Li3 1.0 0.6383859999999991 0.31678699999999993 0.880067 1.0000\n Li Li4 1.0 0.9271469999999999 0.784682 0.007119000000000003 1.0000\n V V1 1.0 0.16058899999999993 0.28608800000000006 0.578412 1.0000\n V V2 1.0 0.035277 0.6218689999999997 0.8151740000000003 1.0000\n V V3 1.0 0.25125499999999995 0.970118 0.332372 1.0000\n V V4 1.0 0.7487449999999999 0.029882000000000013 0.667628 1.0000\n V V5 1.0 0.9647229999999999 0.3781309999999999 0.18482600000000007 1.0000\n V V6 1.0 0.8394109999999999 0.713912 0.421588 1.0000\n P P1 1.0 0.16715299999999997 0.095432 0.789884 1.0000\n P P2 1.0 0.374083 0.444572 0.317631 1.0000\n P P3 1.0 0.561334 0.24278699999999995 0.073407 1.0000\n P P4 1.0 0.27757399999999993 0.7843439999999997 0.5389440000000003 1.0000\n P P5 1.0 0.722426 0.2156559999999999 0.4610560000000002 1.0000\n P P6 1.0 0.4386659999999999 0.757213 0.9265930000000003 1.0000\n P P7 1.0 0.6259169999999998 0.5554279999999999 0.6823690000000003 1.0000\n P P8 1.0 0.8328470000000001 0.9045679999999998 0.210116 1.0000\n O O1 1.0 0.023395999999999997 0.03479000000000001 0.216918 1.0000\n O O2 1.0 0.259945 0.320973 0.07199600000000005 1.0000\n O O3 1.0 0.21777199999999997 0.30680999999999997 0.29063000000000017 1.0000\n O O4 1.0 0.024381000000000024 0.28807499999999986 0.839511 1.0000\n O O5 1.0 0.18951000000000012 0.6619209999999996 0.33911800000000014 1.0000\n O O6 1.0 0.12398100000000012 0.6254089999999997 0.533685 1.0000\n O O7 1.0 0.3243559999999999 0.14386799999999994 0.70757 1.0000\n O O8 1.0 0.603168 0.05161099999999996 0.15096500000000007 1.0000\n O O9 1.0 0.10983099999999997 0.973762 0.585031 1.0000\n O O10 1.0 0.7127109999999998 0.14214700000000002 0.9946 1.0000\n O O11 1.0 0.4701209999999999 0.3276259999999999 0.40807 1.0000\n O O12 1.0 0.32502299999999984 0.5831699999999999 0.9074340000000003 1.0000\n O O13 1.0 0.583032 0.15025999999999995 0.545346 1.0000\n O O14 1.0 0.600553 0.47056799999999976 0.257144 1.0000\n O O15 1.0 0.39944699999999994 0.529432 0.742856 1.0000\n O O16 1.0 0.416968 0.84974 0.454654 1.0000\n O O17 1.0 0.674977 0.41683 0.092566 1.0000\n O O18 1.0 0.5298790000000001 0.6723740000000001 0.59193 1.0000\n O O19 1.0 0.28728900000000007 0.857853 0.0054 1.0000\n O O20 1.0 0.890169 0.026237999999999997 0.414969 1.0000\n O O21 1.0 0.396832 0.948389 0.849035 1.0000\n O O22 1.0 0.6756439999999999 0.856132 0.29243 1.0000\n O O23 1.0 0.8760189999999999 0.37459099999999995 0.466315 1.0000\n O O24 1.0 0.81049 0.33807899999999996 0.660882 1.0000\n O O25 1.0 0.9756189999999999 0.711925 0.160489 1.0000\n O O26 1.0 0.782228 0.6931899999999998 0.7093700000000003 1.0000\n O O27 1.0 0.740055 0.679027 0.928004 1.0000\n O O28 1.0 0.9766039999999999 0.9652099999999998 0.7830820000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6P8O28Cr\n_chemical_formula_sum \"Li4 V6 P8 O28 Cr1\"\n_cell_length_a 5.338507\n_cell_length_b 6.625273469999999\n_cell_length_c 16.03223444\n_cell_angle_alpha 81.67600264000001\n_cell_angle_beta 83.46847737\n_cell_angle_gamma 72.26610188\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.07285299999999992 0.2153179999999999 0.9928810000000003 1.0000\n Li Li2 1.0 0.3616139999999999 0.6832129999999997 0.11993300000000004 1.0000\n Li Li3 1.0 0.6383859999999991 0.31678699999999993 0.880067 1.0000\n Li Li4 1.0 0.9271469999999999 0.784682 0.007119000000000003 1.0000\n V V1 1.0 0.16058899999999993 0.28608800000000006 0.578412 1.0000\n V V2 1.0 0.035277 0.6218689999999997 0.8151740000000003 1.0000\n V V3 1.0 0.25125499999999995 0.970118 0.332372 1.0000\n V V4 1.0 0.7487449999999999 0.029882000000000013 0.667628 1.0000\n V V5 1.0 0.9647229999999999 0.3781309999999999 0.18482600000000007 1.0000\n V V6 1.0 0.8394109999999999 0.713912 0.421588 1.0000\n P P1 1.0 0.16715299999999997 0.095432 0.789884 1.0000\n P P2 1.0 0.374083 0.444572 0.317631 1.0000\n P P3 1.0 0.561334 0.24278699999999995 0.073407 1.0000\n P P4 1.0 0.27757399999999993 0.7843439999999997 0.5389440000000003 1.0000\n P P5 1.0 0.722426 0.2156559999999999 0.4610560000000002 1.0000\n P P6 1.0 0.4386659999999999 0.757213 0.9265930000000003 1.0000\n P P7 1.0 0.6259169999999998 0.5554279999999999 0.6823690000000003 1.0000\n P P8 1.0 0.8328470000000001 0.9045679999999998 0.210116 1.0000\n O O1 1.0 0.023395999999999997 0.03479000000000001 0.216918 1.0000\n O O2 1.0 0.259945 0.320973 0.07199600000000005 1.0000\n O O3 1.0 0.21777199999999997 0.30680999999999997 0.29063000000000017 1.0000\n O O4 1.0 0.024381000000000024 0.28807499999999986 0.839511 1.0000\n O O5 1.0 0.18951000000000012 0.6619209999999996 0.33911800000000014 1.0000\n O O6 1.0 0.12398100000000012 0.6254089999999997 0.533685 1.0000\n O O7 1.0 0.3243559999999999 0.14386799999999994 0.70757 1.0000\n O O8 1.0 0.603168 0.05161099999999996 0.15096500000000007 1.0000\n O O9 1.0 0.10983099999999997 0.973762 0.585031 1.0000\n O O10 1.0 0.7127109999999998 0.14214700000000002 0.9946 1.0000\n O O11 1.0 0.4701209999999999 0.3276259999999999 0.40807 1.0000\n O O12 1.0 0.32502299999999984 0.5831699999999999 0.9074340000000003 1.0000\n O O13 1.0 0.583032 0.15025999999999995 0.545346 1.0000\n O O14 1.0 0.600553 0.47056799999999976 0.257144 1.0000\n O O15 1.0 0.39944699999999994 0.529432 0.742856 1.0000\n O O16 1.0 0.416968 0.84974 0.454654 1.0000\n O O17 1.0 0.674977 0.41683 0.092566 1.0000\n O O18 1.0 0.5298790000000001 0.6723740000000001 0.59193 1.0000\n O O19 1.0 0.28728900000000007 0.857853 0.0054 1.0000\n O O20 1.0 0.890169 0.026237999999999997 0.414969 1.0000\n O O21 1.0 0.396832 0.948389 0.849035 1.0000\n O O22 1.0 0.6756439999999999 0.856132 0.29243 1.0000\n O O23 1.0 0.8760189999999999 0.37459099999999995 0.466315 1.0000\n O O24 1.0 0.81049 0.33807899999999996 0.660882 1.0000\n O O25 1.0 0.9756189999999999 0.711925 0.160489 1.0000\n O O26 1.0 0.782228 0.6931899999999998 0.7093700000000003 1.0000\n O O27 1.0 0.740055 0.679027 0.928004 1.0000\n O O28 1.0 0.9766039999999999 0.9652099999999998 0.7830820000000003 1.0000\n Cr Cr1 1.0 0.41643525699999967 0.21252879499999996 0.837590807 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e728fa3d-980c-4992-82a7-31924ff643d2", "mp_id": "mp-753702", "action_prompt": "Insert a Xe atom in the line between atoms at indices 17 and 2, and the inserted atom must be 1.65 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4Si4O16\n_chemical_formula_sum \"Li4 V4 Si4 O16\"\n_cell_length_a 4.97352403\n_cell_length_b 9.243516709999998\n_cell_length_c 6.241561\n_cell_angle_alpha 89.99882645000001\n_cell_angle_beta 90.00073469\n_cell_angle_gamma 97.01219666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49367 0.164553 0.250004 1.0000\n Li Li2 1.0 0.99367 0.664552 0.24999599999999997 1.0000\n Li Li3 1.0 0.006329999999999994 0.335449 0.750003 1.0000\n Li Li4 1.0 0.50633 0.835448 0.749996 1.0000\n V V1 1.0 0.500006 0.4999999999999999 0.9999989999999997 1.0000\n V V2 1.0 3.0000000000000005e-06 5e-06 0.500006 1.0000\n V V3 1.0 4.99999999999415e-06 0.9999960000000001 0.9999969999999999 1.0000\n V V4 1.0 0.499994 0.49999599999999994 0.500005 1.0000\n Si Si1 1.0 0.522639 0.174241 0.750011 1.0000\n Si Si2 1.0 0.022638999999999996 0.67424 0.74999 1.0000\n Si Si3 1.0 0.977361 0.325759 0.25001 1.0000\n Si Si4 1.0 0.47736 0.825759 0.249988 1.0000\n O O1 1.0 0.670642 0.383749 0.250052 1.0000\n O O2 1.0 0.17064000000000001 0.8837490000000001 0.249942 1.0000\n O O3 1.0 0.589084 0.356557 0.750033 1.0000\n O O4 1.0 0.089086 0.856556 0.749962 1.0000\n O O5 1.0 0.82936 0.116251 0.750058 1.0000\n O O6 1.0 0.329358 0.616252 0.749947 1.0000\n O O7 1.0 0.910914 0.143444 0.250037 1.0000\n O O8 1.0 0.410915 0.643444 0.24996799999999997 1.0000\n O O9 1.0 0.144615 0.38152 0.035566 1.0000\n O O10 1.0 0.644618 0.8815220000000001 0.035564 1.0000\n O O11 1.0 0.355384 0.11848000000000002 0.535566 1.0000\n O O12 1.0 0.8553830000000001 0.618477 0.535563 1.0000\n O O13 1.0 0.144617 0.381523 0.46443499999999993 1.0000\n O O14 1.0 0.644614 0.8815200000000001 0.464433 1.0000\n O O15 1.0 0.355381 0.11847799999999999 0.964437 1.0000\n O O16 1.0 0.855384 0.61848 0.9644339999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4Si4O16Xe\n_chemical_formula_sum \"Li4 V4 Si4 O16 Xe1\"\n_cell_length_a 4.97352403\n_cell_length_b 9.243516709999998\n_cell_length_c 6.241561\n_cell_angle_alpha 89.99882645000001\n_cell_angle_beta 90.00073469\n_cell_angle_gamma 97.01219666\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49367 0.164553 0.250004 1.0000\n Li Li2 1.0 0.99367 0.664552 0.24999599999999997 1.0000\n Li Li3 1.0 0.006329999999999994 0.335449 0.750003 1.0000\n Li Li4 1.0 0.50633 0.835448 0.749996 1.0000\n V V1 1.0 0.500006 0.4999999999999999 0.9999989999999997 1.0000\n V V2 1.0 3.0000000000000005e-06 5e-06 0.500006 1.0000\n V V3 1.0 4.99999999999415e-06 0.9999960000000001 0.9999969999999999 1.0000\n V V4 1.0 0.499994 0.49999599999999994 0.500005 1.0000\n Si Si1 1.0 0.522639 0.174241 0.750011 1.0000\n Si Si2 1.0 0.022638999999999996 0.67424 0.74999 1.0000\n Si Si3 1.0 0.977361 0.325759 0.25001 1.0000\n Si Si4 1.0 0.47736 0.825759 0.249988 1.0000\n O O1 1.0 0.670642 0.383749 0.250052 1.0000\n O O2 1.0 0.17064000000000001 0.8837490000000001 0.249942 1.0000\n O O3 1.0 0.589084 0.356557 0.750033 1.0000\n O O4 1.0 0.089086 0.856556 0.749962 1.0000\n O O5 1.0 0.82936 0.116251 0.750058 1.0000\n O O6 1.0 0.329358 0.616252 0.749947 1.0000\n O O7 1.0 0.910914 0.143444 0.250037 1.0000\n O O8 1.0 0.410915 0.643444 0.24996799999999997 1.0000\n O O9 1.0 0.144615 0.38152 0.035566 1.0000\n O O10 1.0 0.644618 0.8815220000000001 0.035564 1.0000\n O O11 1.0 0.355384 0.11848000000000002 0.535566 1.0000\n O O12 1.0 0.8553830000000001 0.618477 0.535563 1.0000\n O O13 1.0 0.144617 0.381523 0.46443499999999993 1.0000\n O O14 1.0 0.644614 0.8815200000000001 0.464433 1.0000\n O O15 1.0 0.355381 0.11847799999999999 0.964437 1.0000\n O O16 1.0 0.855384 0.61848 0.9644339999999999 1.0000\n Xe Xe1 1.0 0.14458598400000006 0.455632684 0.7499790319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1dadbbb2-920b-4596-9703-6729c622fb68", "mp_id": "mp-696283", "action_prompt": "Insert a Ar atom in the line between atoms at indices 0 and 10, and the inserted atom must be 3.59 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8S8N12O2\n_chemical_formula_sum \"H8 S8 N12 O2\"\n_cell_length_a 9.61511318\n_cell_length_b 9.61511318\n_cell_length_c 7.09981812\n_cell_angle_alpha 75.06927197\n_cell_angle_beta 75.06927197\n_cell_angle_gamma 38.50693212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.20461299999999996 0.204613 0.125811 1.0000\n H H2 1.0 0.795387 0.7953870000000002 0.874189 1.0000\n H H3 1.0 0.996949 0.26021 0.265754 1.0000\n H H4 1.0 0.26021 0.9969490000000001 0.265754 1.0000\n H H5 1.0 0.0030509999999998464 0.7397900000000001 0.734246 1.0000\n H H6 1.0 0.73979 0.0030510000000000003 0.734246 1.0000\n H H7 1.0 0.12265199999999998 0.122652 0.05884000000000002 1.0000\n H H8 1.0 0.8773479999999999 0.8773480000000001 0.94116 1.0000\n S S1 1.0 0.352608 0.35260800000000003 0.12709 1.0000\n S S2 1.0 0.647392 0.647392 0.8729100000000001 1.0000\n S S3 1.0 0.23628300000000005 0.662638 0.284447 1.0000\n S S4 1.0 0.662638 0.23628300000000005 0.284447 1.0000\n S S5 1.0 0.7637170000000001 0.337362 0.715553 1.0000\n S S6 1.0 0.3373619999999999 0.7637170000000001 0.715553 1.0000\n S S7 1.0 0.32604000000000005 0.32604 0.525644 1.0000\n S S8 1.0 0.67396 0.6739600000000001 0.474356 1.0000\n N N1 1.0 0.20650000000000004 0.610417 0.10491900000000003 1.0000\n N N2 1.0 0.6104170000000001 0.20650000000000004 0.10491900000000003 1.0000\n N N3 1.0 0.7935000000000001 0.389583 0.8950810000000001 1.0000\n N N4 1.0 0.389583 0.7935 0.8950810000000001 1.0000\n N N5 1.0 0.1873289999999999 0.588573 0.4970420000000001 1.0000\n N N6 1.0 0.588573 0.187329 0.4970420000000001 1.0000\n N N7 1.0 0.8126710000000001 0.41142699999999993 0.502958 1.0000\n N N8 1.0 0.411427 0.8126710000000001 0.502958 1.0000\n N N9 1.0 0.289987 0.289987 0.334588 1.0000\n N N10 1.0 0.7100129999999998 0.710013 0.6654120000000001 1.0000\n N N11 1.0 0.145672 0.14567200000000002 0.176719 1.0000\n N N12 1.0 0.8543279999999998 0.854328 0.823281 1.0000\n O O1 1.0 0.31321 0.31321 0.97504 1.0000\n O O2 1.0 0.6867900000000003 0.68679 0.024960000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8S8N12O2Ar\n_chemical_formula_sum \"H8 S8 N12 O2 Ar1\"\n_cell_length_a 9.61511318\n_cell_length_b 9.61511318\n_cell_length_c 7.09981812\n_cell_angle_alpha 75.06927197\n_cell_angle_beta 75.06927197\n_cell_angle_gamma 38.50693212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.20461299999999996 0.204613 0.125811 1.0000\n H H2 1.0 0.795387 0.7953870000000002 0.874189 1.0000\n H H3 1.0 0.996949 0.26021 0.265754 1.0000\n H H4 1.0 0.26021 0.9969490000000001 0.265754 1.0000\n H H5 1.0 0.0030509999999998464 0.7397900000000001 0.734246 1.0000\n H H6 1.0 0.73979 0.0030510000000000003 0.734246 1.0000\n H H7 1.0 0.12265199999999998 0.122652 0.05884000000000002 1.0000\n H H8 1.0 0.8773479999999999 0.8773480000000001 0.94116 1.0000\n S S1 1.0 0.352608 0.35260800000000003 0.12709 1.0000\n S S2 1.0 0.647392 0.647392 0.8729100000000001 1.0000\n S S3 1.0 0.23628300000000005 0.662638 0.284447 1.0000\n S S4 1.0 0.662638 0.23628300000000005 0.284447 1.0000\n S S5 1.0 0.7637170000000001 0.337362 0.715553 1.0000\n S S6 1.0 0.3373619999999999 0.7637170000000001 0.715553 1.0000\n S S7 1.0 0.32604000000000005 0.32604 0.525644 1.0000\n S S8 1.0 0.67396 0.6739600000000001 0.474356 1.0000\n N N1 1.0 0.20650000000000004 0.610417 0.10491900000000003 1.0000\n N N2 1.0 0.6104170000000001 0.20650000000000004 0.10491900000000003 1.0000\n N N3 1.0 0.7935000000000001 0.389583 0.8950810000000001 1.0000\n N N4 1.0 0.389583 0.7935 0.8950810000000001 1.0000\n N N5 1.0 0.1873289999999999 0.588573 0.4970420000000001 1.0000\n N N6 1.0 0.588573 0.187329 0.4970420000000001 1.0000\n N N7 1.0 0.8126710000000001 0.41142699999999993 0.502958 1.0000\n N N8 1.0 0.411427 0.8126710000000001 0.502958 1.0000\n N N9 1.0 0.289987 0.289987 0.334588 1.0000\n N N10 1.0 0.7100129999999998 0.710013 0.6654120000000001 1.0000\n N N11 1.0 0.145672 0.14567200000000002 0.176719 1.0000\n N N12 1.0 0.8543279999999998 0.854328 0.823281 1.0000\n O O1 1.0 0.31321 0.31321 0.97504 1.0000\n O O2 1.0 0.6867900000000003 0.68679 0.024960000000000003 1.0000\n Ar Ar1 1.0 0.22709870000000015 0.5298107499999999 0.23844256 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b24805e4-35a4-4d86-b3b9-a0c2b7f410fd", "mp_id": "mp-1096809", "action_prompt": "Insert a Ts atom in the line between atoms at indices 6 and 9, and the inserted atom must be 8.81 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Zn4S16\n_chemical_formula_sum \"Al8 Zn4 S16\"\n_cell_length_a 5.910544\n_cell_length_b 7.22181\n_cell_length_c 12.474986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.589489 0.75 0.08533099999999999 1.0000\n Al Al2 1.0 0.9105110000000001 0.75 0.585331 1.0000\n Al Al3 1.0 0.4105110000000001 0.25 0.914669 1.0000\n Al Al4 1.0 0.08948900000000001 0.25 0.414669 1.0000\n Al Al5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al7 1.0 0.0 0.0 0.0 1.0000\n Al Al8 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.003717 0.75 0.266149 1.0000\n Zn Zn2 1.0 0.49628300000000003 0.75 0.7661489999999999 1.0000\n Zn Zn3 1.0 0.996283 0.25 0.733851 1.0000\n Zn Zn4 1.0 0.5037170000000001 0.25 0.23385099999999998 1.0000\n S S1 1.0 0.20886800000000005 0.75 0.086059 1.0000\n S S2 1.0 0.291132 0.75 0.586059 1.0000\n S S3 1.0 0.791132 0.25 0.913941 1.0000\n S S4 1.0 0.7088680000000003 0.25 0.413941 1.0000\n S S5 1.0 0.7318740000000002 0.75 0.42414799999999997 1.0000\n S S6 1.0 0.768126 0.75 0.924148 1.0000\n S S7 1.0 0.268126 0.25 0.575852 1.0000\n S S8 1.0 0.23187400000000005 0.25 0.075852 1.0000\n S S9 1.0 0.759904 0.503203 0.159981 1.0000\n S S10 1.0 0.740096 0.9967969999999997 0.659981 1.0000\n S S11 1.0 0.24009600000000006 0.0032029999999999993 0.840019 1.0000\n S S12 1.0 0.259904 0.496797 0.340019 1.0000\n S S13 1.0 0.24009600000000006 0.496797 0.840019 1.0000\n S S14 1.0 0.259904 0.0032029999999999993 0.340019 1.0000\n S S15 1.0 0.759904 0.9967969999999997 0.159981 1.0000\n S S16 1.0 0.740096 0.503203 0.659981 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Zn4S16Ts\n_chemical_formula_sum \"Al8 Zn4 S16 Ts1\"\n_cell_length_a 5.910544\n_cell_length_b 7.22181\n_cell_length_c 12.474986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.589489 0.75 0.08533099999999999 1.0000\n Al Al2 1.0 0.9105110000000001 0.75 0.585331 1.0000\n Al Al3 1.0 0.4105110000000001 0.25 0.914669 1.0000\n Al Al4 1.0 0.08948900000000001 0.25 0.414669 1.0000\n Al Al5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al7 1.0 0.0 0.0 0.0 1.0000\n Al Al8 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.003717 0.75 0.266149 1.0000\n Zn Zn2 1.0 0.49628300000000003 0.75 0.7661489999999999 1.0000\n Zn Zn3 1.0 0.996283 0.25 0.733851 1.0000\n Zn Zn4 1.0 0.5037170000000001 0.25 0.23385099999999998 1.0000\n S S1 1.0 0.20886800000000005 0.75 0.086059 1.0000\n S S2 1.0 0.291132 0.75 0.586059 1.0000\n S S3 1.0 0.791132 0.25 0.913941 1.0000\n S S4 1.0 0.7088680000000003 0.25 0.413941 1.0000\n S S5 1.0 0.7318740000000002 0.75 0.42414799999999997 1.0000\n S S6 1.0 0.768126 0.75 0.924148 1.0000\n S S7 1.0 0.268126 0.25 0.575852 1.0000\n S S8 1.0 0.23187400000000005 0.25 0.075852 1.0000\n S S9 1.0 0.759904 0.503203 0.159981 1.0000\n S S10 1.0 0.740096 0.9967969999999997 0.659981 1.0000\n S S11 1.0 0.24009600000000006 0.0032029999999999993 0.840019 1.0000\n S S12 1.0 0.259904 0.496797 0.340019 1.0000\n S S13 1.0 0.24009600000000006 0.496797 0.840019 1.0000\n S S14 1.0 0.259904 0.0032029999999999993 0.340019 1.0000\n S S15 1.0 0.759904 0.9967969999999997 0.159981 1.0000\n S S16 1.0 0.740096 0.503203 0.659981 1.0000\n Ts Ts1 1.0 0.38461932500000007 0.58125 0.5937654749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60944ed3-e6fe-47e1-9bcd-3eecb3a06603", "mp_id": "mp-754713", "action_prompt": "Insert a Li atom in the line between atoms at indices 18 and 4, and the inserted atom must be 3.24 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Cr4O20\n_chemical_formula_sum \"Al8 Cr4 O20\"\n_cell_length_a 5.05828776\n_cell_length_b 7.185476969999999\n_cell_length_c 10.24938235\n_cell_angle_alpha 74.62419369000001\n_cell_angle_beta 82.79878355\n_cell_angle_gamma 110.24802654000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.430116 0.150414 0.559338 1.0000\n Al Al2 1.0 0.9299580000000001 0.650355 0.559438 1.0000\n Al Al3 1.0 0.2394590000000001 0.9598400000000001 0.94058 1.0000\n Al Al4 1.0 0.739477 0.459855 0.940459 1.0000\n Al Al5 1.0 0.7606 0.040204 0.059419 1.0000\n Al Al6 1.0 0.260471 0.540333 0.059387 1.0000\n Al Al7 1.0 0.5700730000000002 0.849723 0.440596 1.0000\n Al Al8 1.0 0.070061 0.349625 0.44054199999999993 1.0000\n Cr Cr1 1.0 0.6516310000000001 0.28277299999999994 0.24976699999999996 1.0000\n Cr Cr2 1.0 0.34805700000000006 0.717169 0.750036 1.0000\n Cr Cr3 1.0 0.15179299999999998 0.782612 0.250062 1.0000\n Cr Cr4 1.0 0.848337 0.21721499999999996 0.750023 1.0000\n O O1 1.0 0.48061 0.006519000000000012 0.750017 1.0000\n O O2 1.0 0.9805220000000001 0.506461 0.75001 1.0000\n O O3 1.0 0.519329 0.993508 0.249994 1.0000\n O O4 1.0 0.01934600000000005 0.49339900000000003 0.249989 1.0000\n O O5 1.0 0.513134 0.4187699999999999 0.11521000000000002 1.0000\n O O6 1.0 0.013241000000000036 0.918621 0.11538300000000001 1.0000\n O O7 1.0 0.3785670000000001 0.28401 0.384655 1.0000\n O O8 1.0 0.878566 0.783934 0.384721 1.0000\n O O9 1.0 0.621399 0.716004 0.615382 1.0000\n O O10 1.0 0.12156799999999998 0.21606799999999998 0.615273 1.0000\n O O11 1.0 0.486759 0.581357 0.884703 1.0000\n O O12 1.0 0.986872 0.08131500000000003 0.884723 1.0000\n O O13 1.0 0.7533410000000003 0.13007799999999997 0.42822800000000005 1.0000\n O O14 1.0 0.253387 0.630042 0.428291 1.0000\n O O15 1.0 0.9316130000000001 0.308301 0.071781 1.0000\n O O16 1.0 0.43161600000000006 0.808258 0.071838 1.0000\n O O17 1.0 0.068388 0.691694 0.928251 1.0000\n O O18 1.0 0.5684160000000001 0.19171600000000003 0.928257 1.0000\n O O19 1.0 0.24660000000000004 0.869927 0.571809 1.0000\n O O20 1.0 0.7466940000000001 0.3699 0.571837 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Cr4O20Li\n_chemical_formula_sum \"Al8 Cr4 O20 Li1\"\n_cell_length_a 5.05828776\n_cell_length_b 7.185476969999999\n_cell_length_c 10.24938235\n_cell_angle_alpha 74.62419369000001\n_cell_angle_beta 82.79878355\n_cell_angle_gamma 110.24802654000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.430116 0.150414 0.559338 1.0000\n Al Al2 1.0 0.9299580000000001 0.650355 0.559438 1.0000\n Al Al3 1.0 0.2394590000000001 0.9598400000000001 0.94058 1.0000\n Al Al4 1.0 0.739477 0.459855 0.940459 1.0000\n Al Al5 1.0 0.7606 0.040204 0.059419 1.0000\n Al Al6 1.0 0.260471 0.540333 0.059387 1.0000\n Al Al7 1.0 0.5700730000000002 0.849723 0.440596 1.0000\n Al Al8 1.0 0.070061 0.349625 0.44054199999999993 1.0000\n Cr Cr1 1.0 0.6516310000000001 0.28277299999999994 0.24976699999999996 1.0000\n Cr Cr2 1.0 0.34805700000000006 0.717169 0.750036 1.0000\n Cr Cr3 1.0 0.15179299999999998 0.782612 0.250062 1.0000\n Cr Cr4 1.0 0.848337 0.21721499999999996 0.750023 1.0000\n O O1 1.0 0.48061 0.006519000000000012 0.750017 1.0000\n O O2 1.0 0.9805220000000001 0.506461 0.75001 1.0000\n O O3 1.0 0.519329 0.993508 0.249994 1.0000\n O O4 1.0 0.01934600000000005 0.49339900000000003 0.249989 1.0000\n O O5 1.0 0.513134 0.4187699999999999 0.11521000000000002 1.0000\n O O6 1.0 0.013241000000000036 0.918621 0.11538300000000001 1.0000\n O O7 1.0 0.3785670000000001 0.28401 0.384655 1.0000\n O O8 1.0 0.878566 0.783934 0.384721 1.0000\n O O9 1.0 0.621399 0.716004 0.615382 1.0000\n O O10 1.0 0.12156799999999998 0.21606799999999998 0.615273 1.0000\n O O11 1.0 0.486759 0.581357 0.884703 1.0000\n O O12 1.0 0.986872 0.08131500000000003 0.884723 1.0000\n O O13 1.0 0.7533410000000003 0.13007799999999997 0.42822800000000005 1.0000\n O O14 1.0 0.253387 0.630042 0.428291 1.0000\n O O15 1.0 0.9316130000000001 0.308301 0.071781 1.0000\n O O16 1.0 0.43161600000000006 0.808258 0.071838 1.0000\n O O17 1.0 0.068388 0.691694 0.928251 1.0000\n O O18 1.0 0.5684160000000001 0.19171600000000003 0.928257 1.0000\n O O19 1.0 0.24660000000000004 0.869927 0.571809 1.0000\n O O20 1.0 0.7466940000000001 0.3699 0.571837 1.0000\n Li Li1 1.0 0.644079935 0.11456482999999999 0.15861598000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8cdb540-24f6-499e-9ae9-a4940a28f563", "mp_id": "mp-2240560", "action_prompt": "Insert a Y atom in the line between atoms at indices 7 and 8, and the inserted atom must be 0.39 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiCo2O6\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiCo2O6Y\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6 Y1\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n Y Y1 1.0 0.34160736450000007 0.8812283754 0.12885196468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d2c4847-7cca-41dc-9913-e7d9a72c7a5e", "mp_id": "mp-1320208", "action_prompt": "Insert a No atom in the line between atoms at indices 14 and 7, and the inserted atom must be 4.10 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Y2Cr6O14\n_chemical_formula_sum \"Ba4 Y2 Cr6 O14\"\n_cell_length_a 5.62234459\n_cell_length_b 12.448562939999999\n_cell_length_c 5.6223467\n_cell_angle_alpha 102.69537061\n_cell_angle_beta 91.54529385000001\n_cell_angle_gamma 102.69469371999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.40987599999999996 0.819758 0.9098750000000001 1.0000\n Ba Ba2 1.0 0.9098669999999999 0.819767 0.409864 1.0000\n Ba Ba3 1.0 0.09025799999999999 0.18053300000000003 0.590285 1.0000\n Ba Ba4 1.0 0.590276 0.180543 0.090294 1.0000\n Y Y1 1.0 0.2500369999999999 0.500064 0.7500409999999998 1.0000\n Y Y2 1.0 0.750047 0.500067 0.250044 1.0000\n Cr Cr1 1.0 0.500574 0.0010969999999999938 0.500562 1.0000\n Cr Cr2 1.0 0.8237239999999999 0.647413 0.82365 1.0000\n Cr Cr3 1.0 0.327806 0.655572 0.327777 1.0000\n Cr Cr4 1.0 0.9996129999999998 0.999311 0.999664 1.0000\n Cr Cr5 1.0 0.6721779999999998 0.344382 0.672192 1.0000\n Cr Cr6 1.0 0.17649999999999993 0.353014 0.176496 1.0000\n O O1 1.0 0.7477829999999998 0.999881 0.252047 1.0000\n O O2 1.0 0.25202600000000003 0.999873 0.747774 1.0000\n O O3 1.0 0.064399 0.620057 0.064381 1.0000\n O O4 1.0 0.555714 0.620064 0.55569 1.0000\n O O5 1.0 0.935641 0.379847 0.935643 1.0000\n O O6 1.0 0.4442249999999999 0.37985700000000006 0.444225 1.0000\n O O7 1.0 0.06537 0.621966 0.556611 1.0000\n O O8 1.0 0.556625 0.621966 0.06535 1.0000\n O O9 1.0 0.9345929999999999 0.3779450000000001 0.44336800000000004 1.0000\n O O10 1.0 0.44336700000000007 0.377943 0.934614 1.0000\n O O11 1.0 0.41152499999999975 0.8228829999999999 0.4115329999999999 1.0000\n O O12 1.0 0.9140579999999997 0.8280649999999999 0.914066 1.0000\n O O13 1.0 0.085292 0.170684 0.085316 1.0000\n O O14 1.0 0.5886269999999999 0.177451 0.588638 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Y2Cr6O14No\n_chemical_formula_sum \"Ba4 Y2 Cr6 O14 No1\"\n_cell_length_a 5.62234459\n_cell_length_b 12.448562939999999\n_cell_length_c 5.6223467\n_cell_angle_alpha 102.69537061\n_cell_angle_beta 91.54529385000001\n_cell_angle_gamma 102.69469371999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.40987599999999996 0.819758 0.9098750000000001 1.0000\n Ba Ba2 1.0 0.9098669999999999 0.819767 0.409864 1.0000\n Ba Ba3 1.0 0.09025799999999999 0.18053300000000003 0.590285 1.0000\n Ba Ba4 1.0 0.590276 0.180543 0.090294 1.0000\n Y Y1 1.0 0.2500369999999999 0.500064 0.7500409999999998 1.0000\n Y Y2 1.0 0.750047 0.500067 0.250044 1.0000\n Cr Cr1 1.0 0.500574 0.0010969999999999938 0.500562 1.0000\n Cr Cr2 1.0 0.8237239999999999 0.647413 0.82365 1.0000\n Cr Cr3 1.0 0.327806 0.655572 0.327777 1.0000\n Cr Cr4 1.0 0.9996129999999998 0.999311 0.999664 1.0000\n Cr Cr5 1.0 0.6721779999999998 0.344382 0.672192 1.0000\n Cr Cr6 1.0 0.17649999999999993 0.353014 0.176496 1.0000\n O O1 1.0 0.7477829999999998 0.999881 0.252047 1.0000\n O O2 1.0 0.25202600000000003 0.999873 0.747774 1.0000\n O O3 1.0 0.064399 0.620057 0.064381 1.0000\n O O4 1.0 0.555714 0.620064 0.55569 1.0000\n O O5 1.0 0.935641 0.379847 0.935643 1.0000\n O O6 1.0 0.4442249999999999 0.37985700000000006 0.444225 1.0000\n O O7 1.0 0.06537 0.621966 0.556611 1.0000\n O O8 1.0 0.556625 0.621966 0.06535 1.0000\n O O9 1.0 0.9345929999999999 0.3779450000000001 0.44336800000000004 1.0000\n O O10 1.0 0.44336700000000007 0.377943 0.934614 1.0000\n O O11 1.0 0.41152499999999975 0.8228829999999999 0.4115329999999999 1.0000\n O O12 1.0 0.9140579999999997 0.8280649999999999 0.914066 1.0000\n O O13 1.0 0.085292 0.170684 0.085316 1.0000\n O O14 1.0 0.5886269999999999 0.177451 0.588638 1.0000\n No No1 1.0 0.5959264999999999 0.6392062000000001 0.5958693 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47f164cb-2a2b-4a71-a7fe-07dcac4e3094", "mp_id": "mp-556409", "action_prompt": "Insert a Fm atom in the line between atoms at indices 17 and 26, and the inserted atom must be 2.27 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba7Ca2Mn5O20\n_chemical_formula_sum \"Ba7 Ca2 Mn5 O20\"\n_cell_length_a 17.75532635\n_cell_length_b 17.75532635\n_cell_length_c 17.75532621\n_cell_angle_alpha 19.146729829999988\n_cell_angle_beta 19.146729830000023\n_cell_angle_gamma 19.14673065999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8543320000000002 0.854332 0.854332 1.0000\n Ba Ba2 1.0 0.14566800000000013 0.14566799999999994 0.145668 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.3879229999999999 0.387923 0.387923 1.0000\n Ba Ba5 1.0 0.77325 0.7732499999999999 0.77325 1.0000\n Ba Ba6 1.0 0.22674999999999998 0.22675 0.22675000000000003 1.0000\n Ba Ba7 1.0 0.6120769999999999 0.612077 0.612077 1.0000\n Ca Ca1 1.0 0.07455 0.07454999999999999 0.07455 1.0000\n Ca Ca2 1.0 0.92545 0.9254500000000001 0.92545 1.0000\n Mn Mn1 1.0 0.6970139999999999 0.697014 0.697014 1.0000\n Mn Mn2 1.0 0.30298599999999987 0.302986 0.302986 1.0000\n Mn Mn3 1.0 0.549431 0.549431 0.549431 1.0000\n Mn Mn4 1.0 0.450569 0.450569 0.45056900000000005 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.7229240000000001 0.262221 0.722924 1.0000\n O O2 1.0 0.39209999999999995 0.867167 0.867167 1.0000\n O O3 1.0 0.26222099999999987 0.7229240000000001 0.722924 1.0000\n O O4 1.0 0.8671669999999997 0.8671670000000001 0.3921 1.0000\n O O5 1.0 0.7377789999999999 0.277076 0.277076 1.0000\n O O6 1.0 0.3768159999999999 0.8166100000000001 0.376816 1.0000\n O O7 1.0 0.81661 0.376816 0.376816 1.0000\n O O8 1.0 0.6231840000000001 0.18339 0.623184 1.0000\n O O9 1.0 0.722924 0.722924 0.262221 1.0000\n O O10 1.0 0.277076 0.737779 0.277076 1.0000\n O O11 1.0 0.664771 0.664771 0.664771 1.0000\n O O12 1.0 0.13283299999999998 0.6079 0.132833 1.0000\n O O13 1.0 0.3768160000000001 0.376816 0.81661 1.0000\n O O14 1.0 0.8671670000000001 0.3920999999999999 0.867167 1.0000\n O O15 1.0 0.13283300000000006 0.13283299999999995 0.6079 1.0000\n O O16 1.0 0.1833900000000001 0.623184 0.623184 1.0000\n O O17 1.0 0.6078999999999999 0.132833 0.132833 1.0000\n O O18 1.0 0.33522900000000017 0.3352289999999999 0.335229 1.0000\n O O19 1.0 0.6231840000000001 0.623184 0.18339 1.0000\n O O20 1.0 0.277076 0.277076 0.737779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba7Ca2Mn5O20Fm\n_chemical_formula_sum \"Ba7 Ca2 Mn5 O20 Fm1\"\n_cell_length_a 17.75532635\n_cell_length_b 17.75532635\n_cell_length_c 17.75532621\n_cell_angle_alpha 19.146729829999988\n_cell_angle_beta 19.146729830000023\n_cell_angle_gamma 19.14673065999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8543320000000002 0.854332 0.854332 1.0000\n Ba Ba2 1.0 0.14566800000000013 0.14566799999999994 0.145668 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.3879229999999999 0.387923 0.387923 1.0000\n Ba Ba5 1.0 0.77325 0.7732499999999999 0.77325 1.0000\n Ba Ba6 1.0 0.22674999999999998 0.22675 0.22675000000000003 1.0000\n Ba Ba7 1.0 0.6120769999999999 0.612077 0.612077 1.0000\n Ca Ca1 1.0 0.07455 0.07454999999999999 0.07455 1.0000\n Ca Ca2 1.0 0.92545 0.9254500000000001 0.92545 1.0000\n Mn Mn1 1.0 0.6970139999999999 0.697014 0.697014 1.0000\n Mn Mn2 1.0 0.30298599999999987 0.302986 0.302986 1.0000\n Mn Mn3 1.0 0.549431 0.549431 0.549431 1.0000\n Mn Mn4 1.0 0.450569 0.450569 0.45056900000000005 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n O O1 1.0 0.7229240000000001 0.262221 0.722924 1.0000\n O O2 1.0 0.39209999999999995 0.867167 0.867167 1.0000\n O O3 1.0 0.26222099999999987 0.7229240000000001 0.722924 1.0000\n O O4 1.0 0.8671669999999997 0.8671670000000001 0.3921 1.0000\n O O5 1.0 0.7377789999999999 0.277076 0.277076 1.0000\n O O6 1.0 0.3768159999999999 0.8166100000000001 0.376816 1.0000\n O O7 1.0 0.81661 0.376816 0.376816 1.0000\n O O8 1.0 0.6231840000000001 0.18339 0.623184 1.0000\n O O9 1.0 0.722924 0.722924 0.262221 1.0000\n O O10 1.0 0.277076 0.737779 0.277076 1.0000\n O O11 1.0 0.664771 0.664771 0.664771 1.0000\n O O12 1.0 0.13283299999999998 0.6079 0.132833 1.0000\n O O13 1.0 0.3768160000000001 0.376816 0.81661 1.0000\n O O14 1.0 0.8671670000000001 0.3920999999999999 0.867167 1.0000\n O O15 1.0 0.13283300000000006 0.13283299999999995 0.6079 1.0000\n O O16 1.0 0.1833900000000001 0.623184 0.623184 1.0000\n O O17 1.0 0.6078999999999999 0.132833 0.132833 1.0000\n O O18 1.0 0.33522900000000017 0.3352289999999999 0.335229 1.0000\n O O19 1.0 0.6231840000000001 0.623184 0.18339 1.0000\n O O20 1.0 0.277076 0.277076 0.737779 1.0000\n Fm Fm1 1.0 0.7578187269999999 0.757818727 0.48676573 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93096aa1-caca-4d26-8827-8f29a0788a21", "mp_id": "mp-768771", "action_prompt": "Insert a Pt atom in the line between atoms at indices 40 and 36, and the inserted atom must be 5.35 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Bi4B8O24\n_chemical_formula_sum \"Li12 Bi4 B8 O24\"\n_cell_length_a 9.188294\n_cell_length_b 5.32128\n_cell_length_c 12.005007730000003\n_cell_angle_alpha 65.01187173\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9733619999999998 0.518466 0.324133 1.0000\n Li Li2 1.0 0.651865 0.44421400000000005 0.38671399999999995 1.0000\n Li Li3 1.0 0.985081 0.9253070000000001 0.90456 1.0000\n Li Li4 1.0 0.151865 0.555786 0.113286 1.0000\n Li Li5 1.0 0.485081 0.07469300000000002 0.59544 1.0000\n Li Li6 1.0 0.47336199999999995 0.48153399999999996 0.175867 1.0000\n Li Li7 1.0 0.526638 0.5184660000000001 0.824133 1.0000\n Li Li8 1.0 0.514919 0.9253070000000001 0.40456 1.0000\n Li Li9 1.0 0.848135 0.4442140000000002 0.8867139999999998 1.0000\n Li Li10 1.0 0.014918999999999998 0.07469300000000002 0.09543999999999998 1.0000\n Li Li11 1.0 0.348135 0.555786 0.613286 1.0000\n Li Li12 1.0 0.026638 0.48153399999999996 0.675867 1.0000\n Bi Bi1 1.0 0.326518 0.973206 0.876136 1.0000\n Bi Bi2 1.0 0.826518 0.026794000000000068 0.623864 1.0000\n Bi Bi3 1.0 0.173482 0.973206 0.376136 1.0000\n Bi Bi4 1.0 0.673482 0.026794000000000026 0.12386399999999999 1.0000\n B B1 1.0 0.330987 0.46125499999999997 0.380321 1.0000\n B B2 1.0 0.675866 0.963778 0.86838 1.0000\n B B3 1.0 0.830987 0.538745 0.119679 1.0000\n B B4 1.0 0.175866 0.03622199999999998 0.63162 1.0000\n B B5 1.0 0.824134 0.963778 0.36838 1.0000\n B B6 1.0 0.169013 0.46125500000000014 0.880321 1.0000\n B B7 1.0 0.324134 0.03622199999999998 0.13162 1.0000\n B B8 1.0 0.669013 0.538745 0.619679 1.0000\n O O1 1.0 0.330598 0.813481 0.09883399999999999 1.0000\n O O2 1.0 0.634949 0.33385 0.580124 1.0000\n O O3 1.0 0.93966 0.7148650000000001 0.124082 1.0000\n O O4 1.0 0.051616 0.17371099999999995 0.639268 1.0000\n O O5 1.0 0.306979 0.12965500000000008 0.66016 1.0000\n O O6 1.0 0.68664 0.55815 0.15341 1.0000\n O O7 1.0 0.18664 0.4418499999999999 0.34659 1.0000\n O O8 1.0 0.806979 0.870345 0.83984 1.0000\n O O9 1.0 0.551616 0.8262890000000002 0.860732 1.0000\n O O10 1.0 0.43966 0.28513499999999997 0.375918 1.0000\n O O11 1.0 0.830598 0.18651899999999982 0.40116599999999997 1.0000\n O O12 1.0 0.134949 0.66615 0.9198759999999999 1.0000\n O O13 1.0 0.865051 0.33384999999999987 0.080124 1.0000\n O O14 1.0 0.169402 0.813481 0.598834 1.0000\n O O15 1.0 0.56034 0.7148649999999999 0.624082 1.0000\n O O16 1.0 0.44838399999999995 0.17371100000000003 0.139268 1.0000\n O O17 1.0 0.193021 0.12965500000000002 0.16016 1.0000\n O O18 1.0 0.81336 0.5581500000000001 0.65341 1.0000\n O O19 1.0 0.31336 0.4418499999999999 0.84659 1.0000\n O O20 1.0 0.693021 0.8703449999999999 0.33984 1.0000\n O O21 1.0 0.948384 0.826289 0.360732 1.0000\n O O22 1.0 0.06034 0.285135 0.8759179999999999 1.0000\n O O23 1.0 0.365051 0.66615 0.419876 1.0000\n O O24 1.0 0.669402 0.1865189999999999 0.901166 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Bi4B8O24Pt\n_chemical_formula_sum \"Li12 Bi4 B8 O24 Pt1\"\n_cell_length_a 9.188294\n_cell_length_b 5.32128\n_cell_length_c 12.005007730000003\n_cell_angle_alpha 65.01187173\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9733619999999998 0.518466 0.324133 1.0000\n Li Li2 1.0 0.651865 0.44421400000000005 0.38671399999999995 1.0000\n Li Li3 1.0 0.985081 0.9253070000000001 0.90456 1.0000\n Li Li4 1.0 0.151865 0.555786 0.113286 1.0000\n Li Li5 1.0 0.485081 0.07469300000000002 0.59544 1.0000\n Li Li6 1.0 0.47336199999999995 0.48153399999999996 0.175867 1.0000\n Li Li7 1.0 0.526638 0.5184660000000001 0.824133 1.0000\n Li Li8 1.0 0.514919 0.9253070000000001 0.40456 1.0000\n Li Li9 1.0 0.848135 0.4442140000000002 0.8867139999999998 1.0000\n Li Li10 1.0 0.014918999999999998 0.07469300000000002 0.09543999999999998 1.0000\n Li Li11 1.0 0.348135 0.555786 0.613286 1.0000\n Li Li12 1.0 0.026638 0.48153399999999996 0.675867 1.0000\n Bi Bi1 1.0 0.326518 0.973206 0.876136 1.0000\n Bi Bi2 1.0 0.826518 0.026794000000000068 0.623864 1.0000\n Bi Bi3 1.0 0.173482 0.973206 0.376136 1.0000\n Bi Bi4 1.0 0.673482 0.026794000000000026 0.12386399999999999 1.0000\n B B1 1.0 0.330987 0.46125499999999997 0.380321 1.0000\n B B2 1.0 0.675866 0.963778 0.86838 1.0000\n B B3 1.0 0.830987 0.538745 0.119679 1.0000\n B B4 1.0 0.175866 0.03622199999999998 0.63162 1.0000\n B B5 1.0 0.824134 0.963778 0.36838 1.0000\n B B6 1.0 0.169013 0.46125500000000014 0.880321 1.0000\n B B7 1.0 0.324134 0.03622199999999998 0.13162 1.0000\n B B8 1.0 0.669013 0.538745 0.619679 1.0000\n O O1 1.0 0.330598 0.813481 0.09883399999999999 1.0000\n O O2 1.0 0.634949 0.33385 0.580124 1.0000\n O O3 1.0 0.93966 0.7148650000000001 0.124082 1.0000\n O O4 1.0 0.051616 0.17371099999999995 0.639268 1.0000\n O O5 1.0 0.306979 0.12965500000000008 0.66016 1.0000\n O O6 1.0 0.68664 0.55815 0.15341 1.0000\n O O7 1.0 0.18664 0.4418499999999999 0.34659 1.0000\n O O8 1.0 0.806979 0.870345 0.83984 1.0000\n O O9 1.0 0.551616 0.8262890000000002 0.860732 1.0000\n O O10 1.0 0.43966 0.28513499999999997 0.375918 1.0000\n O O11 1.0 0.830598 0.18651899999999982 0.40116599999999997 1.0000\n O O12 1.0 0.134949 0.66615 0.9198759999999999 1.0000\n O O13 1.0 0.865051 0.33384999999999987 0.080124 1.0000\n O O14 1.0 0.169402 0.813481 0.598834 1.0000\n O O15 1.0 0.56034 0.7148649999999999 0.624082 1.0000\n O O16 1.0 0.44838399999999995 0.17371100000000003 0.139268 1.0000\n O O17 1.0 0.193021 0.12965500000000002 0.16016 1.0000\n O O18 1.0 0.81336 0.5581500000000001 0.65341 1.0000\n O O19 1.0 0.31336 0.4418499999999999 0.84659 1.0000\n O O20 1.0 0.693021 0.8703449999999999 0.33984 1.0000\n O O21 1.0 0.948384 0.826289 0.360732 1.0000\n O O22 1.0 0.06034 0.285135 0.8759179999999999 1.0000\n O O23 1.0 0.365051 0.66615 0.419876 1.0000\n O O24 1.0 0.669402 0.1865189999999999 0.901166 1.0000\n Pt Pt1 1.0 0.7662625900000001 0.3038333349999999 0.09188929200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d2146b5-8124-4973-be22-05a857cc6c96", "mp_id": "mp-1377792", "action_prompt": "Insert a Nd atom in the line between atoms at indices 5 and 9, and the inserted atom must be 4.03 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4V2Ir2O12\n_chemical_formula_sum \"Mg4 V2 Ir2 O12\"\n_cell_length_a 5.275469\n_cell_length_b 5.115261\n_cell_length_c 9.03851202\n_cell_angle_alpha 55.72667628\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.937767 0.23854400000000037 0.7499869999999996 1.0000\n Mg Mg2 1.0 0.437767 0.7614559999999999 0.750013 1.0000\n Mg Mg3 1.0 0.562233 0.23854400000000006 0.2499869999999999 1.0000\n Mg Mg4 1.0 0.062233 0.7614559999999998 0.250013 1.0000\n V V1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ir Ir1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.441384 0.623721 0.242518 1.0000\n O O2 1.0 0.19371300000000002 0.898617 0.930867 1.0000\n O O3 1.0 0.177277 0.24243900000000002 0.5660009999999999 1.0000\n O O4 1.0 0.677277 0.757561 0.933999 1.0000\n O O5 1.0 0.693713 0.10138300000000001 0.569133 1.0000\n O O6 1.0 0.941384 0.37627899999999986 0.257482 1.0000\n O O7 1.0 0.058616 0.6237210000000002 0.7425179999999999 1.0000\n O O8 1.0 0.306287 0.8986170000000002 0.4308669999999999 1.0000\n O O9 1.0 0.322723 0.24243900000000002 0.066001 1.0000\n O O10 1.0 0.8062869999999999 0.10138299999999999 0.069133 1.0000\n O O11 1.0 0.822723 0.757561 0.433999 1.0000\n O O12 1.0 0.558616 0.376279 0.757482 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4V2Ir2O12Nd\n_chemical_formula_sum \"Mg4 V2 Ir2 O12 Nd1\"\n_cell_length_a 5.275469\n_cell_length_b 5.115261\n_cell_length_c 9.03851202\n_cell_angle_alpha 55.72667628\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.937767 0.23854400000000037 0.7499869999999996 1.0000\n Mg Mg2 1.0 0.437767 0.7614559999999999 0.750013 1.0000\n Mg Mg3 1.0 0.562233 0.23854400000000006 0.2499869999999999 1.0000\n Mg Mg4 1.0 0.062233 0.7614559999999998 0.250013 1.0000\n V V1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ir Ir1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.441384 0.623721 0.242518 1.0000\n O O2 1.0 0.19371300000000002 0.898617 0.930867 1.0000\n O O3 1.0 0.177277 0.24243900000000002 0.5660009999999999 1.0000\n O O4 1.0 0.677277 0.757561 0.933999 1.0000\n O O5 1.0 0.693713 0.10138300000000001 0.569133 1.0000\n O O6 1.0 0.941384 0.37627899999999986 0.257482 1.0000\n O O7 1.0 0.058616 0.6237210000000002 0.7425179999999999 1.0000\n O O8 1.0 0.306287 0.8986170000000002 0.4308669999999999 1.0000\n O O9 1.0 0.322723 0.24243900000000002 0.066001 1.0000\n O O10 1.0 0.8062869999999999 0.10138299999999999 0.069133 1.0000\n O O11 1.0 0.822723 0.757561 0.433999 1.0000\n O O12 1.0 0.558616 0.376279 0.757482 1.0000\n Nd Nd1 1.0 0.102861603 0.47716562700000004 0.728790377 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2bce518-9e94-4e1c-b30f-6cf57a297d6e", "mp_id": "mp-764815", "action_prompt": "Insert a Y atom in the line between atoms at indices 33 and 4, and the inserted atom must be 4.21 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe8B8O24\n_chemical_formula_sum \"Li3 Fe8 B8 O24\"\n_cell_length_a 5.255842\n_cell_length_b 5.27095882\n_cell_length_c 20.07931436\n_cell_angle_alpha 90.31009899\n_cell_angle_beta 90.40631797\n_cell_angle_gamma 119.25181349\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6418089999999999 0.667126 0.081128 1.0000\n Li Li2 1.0 0.6662169999999998 0.6422249999999999 0.8291829999999999 1.0000\n Li Li3 1.0 0.3440419999999999 0.344506 0.450766 1.0000\n Fe Fe1 1.0 0.018342999999999998 0.677083 0.189537 1.0000\n Fe Fe2 1.0 0.9989829999999997 0.673395 0.690185 1.0000\n Fe Fe3 1.0 0.315697 0.008484 0.062909 1.0000\n Fe Fe4 1.0 0.32484500000000005 0.994913 0.5649519999999999 1.0000\n Fe Fe5 1.0 0.6811139999999999 0.9936799999999999 0.43925 1.0000\n Fe Fe6 1.0 0.676263 0.015407 0.939353 1.0000\n Fe Fe7 1.0 0.995214 0.333359 0.316517 1.0000\n Fe Fe8 1.0 0.008583999999999975 0.314371 0.8126689999999998 1.0000\n B B1 1.0 0.996246 0.336985 0.06416599999999999 1.0000\n B B2 1.0 0.997703 0.337091 0.563353 1.0000\n B B3 1.0 0.673444 0.012033999999999998 0.18823899999999996 1.0000\n B B4 1.0 0.6607599999999998 0.0031170000000000013 0.687964 1.0000\n B B5 1.0 0.337913 0.001711999999999998 0.31487299999999996 1.0000\n B B6 1.0 0.3387279999999999 0.9948779999999999 0.814076 1.0000\n B B7 1.0 0.0012949999999999969 0.664709 0.44025 1.0000\n B B8 1.0 0.00973599999999998 0.671313 0.9367559999999999 1.0000\n O O1 1.0 0.8878129999999999 0.275632 0.21514299999999997 1.0000\n O O2 1.0 0.882841 0.27181099999999997 0.709737 1.0000\n O O3 1.0 0.7455169999999999 0.08292499999999998 0.041275 1.0000\n O O4 1.0 0.964989 0.574076 0.086649 1.0000\n O O5 1.0 0.72577 0.114619 0.5436919999999998 1.0000\n O O6 1.0 0.020632 0.59828 0.5867099999999997 1.0000\n O O7 1.0 0.407399 0.984375 0.168055 1.0000\n O O8 1.0 0.737451 0.651166 0.440103 1.0000\n O O9 1.0 0.395786 0.983962 0.666697 1.0000\n O O10 1.0 0.778167 0.719397 0.928761 1.0000\n O O11 1.0 0.726515 0.786119 0.17788799999999996 1.0000\n O O12 1.0 0.695978 0.764433 0.690005 1.0000\n O O13 1.0 0.287979 0.2291 0.322309 1.0000\n O O14 1.0 0.351251 0.257813 0.815155 1.0000\n O O15 1.0 0.26117699999999994 0.35200099999999995 0.065599 1.0000\n O O16 1.0 0.60165 0.022892 0.334425 1.0000\n O O17 1.0 0.23823699999999995 0.30364699999999994 0.5552199999999999 1.0000\n O O18 1.0 0.578195 0.966054 0.836309 1.0000\n O O19 1.0 0.031075000000000033 0.42621699999999996 0.41775899999999994 1.0000\n O O20 1.0 0.978082 0.402565 0.918748 1.0000\n O O21 1.0 0.25626199999999993 0.9136129999999999 0.462528 1.0000\n O O22 1.0 0.27463399999999977 0.8877229999999999 0.9611929999999999 1.0000\n O O23 1.0 0.11959599999999998 0.733949 0.288949 1.0000\n O O24 1.0 0.085847 0.742273 0.7916679999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe8B8O24Y\n_chemical_formula_sum \"Li3 Fe8 B8 O24 Y1\"\n_cell_length_a 5.255842\n_cell_length_b 5.27095882\n_cell_length_c 20.07931436\n_cell_angle_alpha 90.31009899\n_cell_angle_beta 90.40631797\n_cell_angle_gamma 119.25181349\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6418089999999999 0.667126 0.081128 1.0000\n Li Li2 1.0 0.6662169999999998 0.6422249999999999 0.8291829999999999 1.0000\n Li Li3 1.0 0.3440419999999999 0.344506 0.450766 1.0000\n Fe Fe1 1.0 0.018342999999999998 0.677083 0.189537 1.0000\n Fe Fe2 1.0 0.9989829999999997 0.673395 0.690185 1.0000\n Fe Fe3 1.0 0.315697 0.008484 0.062909 1.0000\n Fe Fe4 1.0 0.32484500000000005 0.994913 0.5649519999999999 1.0000\n Fe Fe5 1.0 0.6811139999999999 0.9936799999999999 0.43925 1.0000\n Fe Fe6 1.0 0.676263 0.015407 0.939353 1.0000\n Fe Fe7 1.0 0.995214 0.333359 0.316517 1.0000\n Fe Fe8 1.0 0.008583999999999975 0.314371 0.8126689999999998 1.0000\n B B1 1.0 0.996246 0.336985 0.06416599999999999 1.0000\n B B2 1.0 0.997703 0.337091 0.563353 1.0000\n B B3 1.0 0.673444 0.012033999999999998 0.18823899999999996 1.0000\n B B4 1.0 0.6607599999999998 0.0031170000000000013 0.687964 1.0000\n B B5 1.0 0.337913 0.001711999999999998 0.31487299999999996 1.0000\n B B6 1.0 0.3387279999999999 0.9948779999999999 0.814076 1.0000\n B B7 1.0 0.0012949999999999969 0.664709 0.44025 1.0000\n B B8 1.0 0.00973599999999998 0.671313 0.9367559999999999 1.0000\n O O1 1.0 0.8878129999999999 0.275632 0.21514299999999997 1.0000\n O O2 1.0 0.882841 0.27181099999999997 0.709737 1.0000\n O O3 1.0 0.7455169999999999 0.08292499999999998 0.041275 1.0000\n O O4 1.0 0.964989 0.574076 0.086649 1.0000\n O O5 1.0 0.72577 0.114619 0.5436919999999998 1.0000\n O O6 1.0 0.020632 0.59828 0.5867099999999997 1.0000\n O O7 1.0 0.407399 0.984375 0.168055 1.0000\n O O8 1.0 0.737451 0.651166 0.440103 1.0000\n O O9 1.0 0.395786 0.983962 0.666697 1.0000\n O O10 1.0 0.778167 0.719397 0.928761 1.0000\n O O11 1.0 0.726515 0.786119 0.17788799999999996 1.0000\n O O12 1.0 0.695978 0.764433 0.690005 1.0000\n O O13 1.0 0.287979 0.2291 0.322309 1.0000\n O O14 1.0 0.351251 0.257813 0.815155 1.0000\n O O15 1.0 0.26117699999999994 0.35200099999999995 0.065599 1.0000\n O O16 1.0 0.60165 0.022892 0.334425 1.0000\n O O17 1.0 0.23823699999999995 0.30364699999999994 0.5552199999999999 1.0000\n O O18 1.0 0.578195 0.966054 0.836309 1.0000\n O O19 1.0 0.031075000000000033 0.42621699999999996 0.41775899999999994 1.0000\n O O20 1.0 0.978082 0.402565 0.918748 1.0000\n O O21 1.0 0.25626199999999993 0.9136129999999999 0.462528 1.0000\n O O22 1.0 0.27463399999999977 0.8877229999999999 0.9611929999999999 1.0000\n O O23 1.0 0.11959599999999998 0.733949 0.288949 1.0000\n O O24 1.0 0.085847 0.742273 0.7916679999999999 1.0000\n Y Y1 1.0 0.5009639499999998 0.45645404999999994 0.26858945 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2148d33b-25a3-4c39-991b-3502e7b06475", "mp_id": "mp-3887", "action_prompt": "Insert a Mt atom in the line between atoms at indices 39 and 23, and the inserted atom must be 4.83 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Ga8N16\n_chemical_formula_sum \"Li24 Ga8 N16\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Ga8N16Mt\n_chemical_formula_sum \"Li24 Ga8 N16 Mt1\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n Mt Mt1 1.0 0.45020689099999994 0.5963702016999999 0.8316040717 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81fbde1a-6581-4efa-ad09-04545ef9e11a", "mp_id": "mp-1210568", "action_prompt": "Insert a Th atom in the line between atoms at indices 5 and 9, and the inserted atom must be 1.37 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12Co4Sn2\n_chemical_formula_sum \"Lu12 Co4 Sn2\"\n_cell_length_a 8.12214077\n_cell_length_b 8.12212615\n_cell_length_c 8.12215372\n_cell_angle_alpha 111.34907923\n_cell_angle_beta 109.57515188\n_cell_angle_gamma 107.51213659\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.44746909 0.23637051 0.21109728 1.0000\n Lu Lu2 1.0 0.55253102 0.76362949 0.78889817 1.0000\n Lu Lu3 1.0 0.025268750000000194 0.23636480000000018 0.7889022700000003 1.0000\n Lu Lu4 1.0 0.9747241799999999 0.76362115 0.21109985000000003 1.0000\n Lu Lu5 1.0 0.1836556700000001 0.2841063500000002 0.4677654900000002 1.0000\n Lu Lu6 1.0 0.81634645 0.71589803 0.53224734 1.0000\n Lu Lu7 1.0 0.18365251000000016 0.7158902300000003 0.8995454500000003 1.0000\n Lu Lu8 1.0 0.81634335 0.28410198 0.10044819000000005 1.0000\n Lu Lu9 1.0 0.32561592 0.63792957 0.31231015 1.0000\n Lu Lu10 1.0 0.6743837199999997 0.36207244000000005 0.6876833500000001 1.0000\n Lu Lu11 1.0 0.32561520000000005 0.013305070000000094 0.6876864400000002 1.0000\n Lu Lu12 1.0 0.67438322 0.98669882 0.3123115200000001 1.0000\n Co Co1 1.0 0.34355571 0.9999999300000001 0.34355889 1.0000\n Co Co2 1.0 0.6564424100000001 0.9999932 0.6564402700000002 1.0000\n Co Co3 1.0 0.11443549999999998 0.61444322 0.4999953400000001 1.0000\n Co Co4 1.0 0.8855755 0.3855768500000001 0.5000033600000001 1.0000\n Sn Sn1 1.0 0.49999553000000013 0.49999396000000007 0.9999901400000001 1.0000\n Sn Sn2 1.0 4.29e-06 4.41e-06 1.649e-05 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12Co4Sn2Th\n_chemical_formula_sum \"Lu12 Co4 Sn2 Th1\"\n_cell_length_a 8.12214077\n_cell_length_b 8.12212615\n_cell_length_c 8.12215372\n_cell_angle_alpha 111.34907923\n_cell_angle_beta 109.57515188\n_cell_angle_gamma 107.51213659\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.44746909 0.23637051 0.21109728 1.0000\n Lu Lu2 1.0 0.55253102 0.76362949 0.78889817 1.0000\n Lu Lu3 1.0 0.025268750000000194 0.23636480000000018 0.7889022700000003 1.0000\n Lu Lu4 1.0 0.9747241799999999 0.76362115 0.21109985000000003 1.0000\n Lu Lu5 1.0 0.1836556700000001 0.2841063500000002 0.4677654900000002 1.0000\n Lu Lu6 1.0 0.81634645 0.71589803 0.53224734 1.0000\n Lu Lu7 1.0 0.18365251000000016 0.7158902300000003 0.8995454500000003 1.0000\n Lu Lu8 1.0 0.81634335 0.28410198 0.10044819000000005 1.0000\n Lu Lu9 1.0 0.32561592 0.63792957 0.31231015 1.0000\n Lu Lu10 1.0 0.6743837199999997 0.36207244000000005 0.6876833500000001 1.0000\n Lu Lu11 1.0 0.32561520000000005 0.013305070000000094 0.6876864400000002 1.0000\n Lu Lu12 1.0 0.67438322 0.98669882 0.3123115200000001 1.0000\n Co Co1 1.0 0.34355571 0.9999999300000001 0.34355889 1.0000\n Co Co2 1.0 0.6564424100000001 0.9999932 0.6564402700000002 1.0000\n Co Co3 1.0 0.11443549999999998 0.61444322 0.4999953400000001 1.0000\n Co Co4 1.0 0.8855755 0.3855768500000001 0.5000033600000001 1.0000\n Sn Sn1 1.0 0.49999553000000013 0.49999396000000007 0.9999901400000001 1.0000\n Sn Sn2 1.0 4.29e-06 4.41e-06 1.649e-05 1.0000\n Th Th1 1.0 0.7619747244099998 0.58038282903 0.5917793318300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca441289-5c90-454f-97c3-1b524fc9f499", "mp_id": "mp-1356795", "action_prompt": "Insert a Am atom in the line between atoms at indices 29 and 9, and the inserted atom must be 5.37 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn6Bi4P4O24\n_chemical_formula_sum \"Zn6 Bi4 P4 O24\"\n_cell_length_a 5.253354\n_cell_length_b 7.938561\n_cell_length_c 12.044391\n_cell_angle_alpha 88.87129292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.306082 0.080474 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.181352 0.401317 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.681159 0.9186060000000001 1.0000\n Zn Zn4 1.0 0.0 0.202072 0.586955 1.0000\n Zn Zn5 1.0 0.0 0.8139529999999997 0.597833 1.0000\n Zn Zn6 1.0 0.0 0.695605 0.1056 1.0000\n Bi Bi1 1.0 0.49999999999999994 0.01582399999999999 0.107951 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.464055 0.610672 1.0000\n Bi Bi3 1.0 0.0 0.543706 0.3941310000000001 1.0000\n Bi Bi4 1.0 0.0 0.9915720000000001 0.898222 1.0000\n P P1 1.0 0.49999999999999994 0.030979 0.695605 1.0000\n P P2 1.0 0.0 0.9832659999999996 0.302072 1.0000\n P P3 1.0 0.49999999999999994 0.460576 0.199916 1.0000\n P P4 1.0 0.0 0.538943 0.799981 1.0000\n O O1 1.0 0.23671100000000006 0.665435 0.51885 1.0000\n O O2 1.0 0.25183500000000003 0.007896999999999998 0.623621 1.0000\n O O3 1.0 0.750999 0.819901 0.005552 1.0000\n O O4 1.0 0.0 0.409828 0.704125 1.0000\n O O5 1.0 0.23801700000000006 0.005397000000000002 0.373993 1.0000\n O O6 1.0 0.253393 0.491259 0.127285 1.0000\n O O7 1.0 0.242431 0.515546 0.871404 1.0000\n O O8 1.0 0.0 0.722859 0.753342 1.0000\n O O9 1.0 0.49999999999999994 0.577033 0.298727 1.0000\n O O10 1.0 0.7619830000000001 0.005397000000000002 0.373993 1.0000\n O O11 1.0 0.24900100000000003 0.819901 0.005552 1.0000\n O O12 1.0 0.248103 0.164343 0.999029 1.0000\n O O13 1.0 0.7575690000000002 0.515546 0.871404 1.0000\n O O14 1.0 0.746607 0.491259 0.127285 1.0000\n O O15 1.0 0.0 0.795195 0.25987 1.0000\n O O16 1.0 0.7632890000000001 0.665435 0.51885 1.0000\n O O17 1.0 0.751897 0.164343 0.999029 1.0000\n O O18 1.0 0.74552 0.325448 0.490526 1.0000\n O O19 1.0 0.25448 0.325448 0.490526 1.0000\n O O20 1.0 0.49999999999999994 0.904828 0.7937420000000001 1.0000\n O O21 1.0 0.49999999999999994 0.215011 0.7311300000000001 1.0000\n O O22 1.0 0.748165 0.007896999999999998 0.623621 1.0000\n O O23 1.0 0.0 0.09911599999999995 0.198072 1.0000\n O O24 1.0 0.49999999999999994 0.272196 0.23665800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn6Bi4P4O24Am\n_chemical_formula_sum \"Zn6 Bi4 P4 O24 Am1\"\n_cell_length_a 5.253354\n_cell_length_b 7.938561\n_cell_length_c 12.044391\n_cell_angle_alpha 88.87129292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.306082 0.080474 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.181352 0.401317 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.681159 0.9186060000000001 1.0000\n Zn Zn4 1.0 0.0 0.202072 0.586955 1.0000\n Zn Zn5 1.0 0.0 0.8139529999999997 0.597833 1.0000\n Zn Zn6 1.0 0.0 0.695605 0.1056 1.0000\n Bi Bi1 1.0 0.49999999999999994 0.01582399999999999 0.107951 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.464055 0.610672 1.0000\n Bi Bi3 1.0 0.0 0.543706 0.3941310000000001 1.0000\n Bi Bi4 1.0 0.0 0.9915720000000001 0.898222 1.0000\n P P1 1.0 0.49999999999999994 0.030979 0.695605 1.0000\n P P2 1.0 0.0 0.9832659999999996 0.302072 1.0000\n P P3 1.0 0.49999999999999994 0.460576 0.199916 1.0000\n P P4 1.0 0.0 0.538943 0.799981 1.0000\n O O1 1.0 0.23671100000000006 0.665435 0.51885 1.0000\n O O2 1.0 0.25183500000000003 0.007896999999999998 0.623621 1.0000\n O O3 1.0 0.750999 0.819901 0.005552 1.0000\n O O4 1.0 0.0 0.409828 0.704125 1.0000\n O O5 1.0 0.23801700000000006 0.005397000000000002 0.373993 1.0000\n O O6 1.0 0.253393 0.491259 0.127285 1.0000\n O O7 1.0 0.242431 0.515546 0.871404 1.0000\n O O8 1.0 0.0 0.722859 0.753342 1.0000\n O O9 1.0 0.49999999999999994 0.577033 0.298727 1.0000\n O O10 1.0 0.7619830000000001 0.005397000000000002 0.373993 1.0000\n O O11 1.0 0.24900100000000003 0.819901 0.005552 1.0000\n O O12 1.0 0.248103 0.164343 0.999029 1.0000\n O O13 1.0 0.7575690000000002 0.515546 0.871404 1.0000\n O O14 1.0 0.746607 0.491259 0.127285 1.0000\n O O15 1.0 0.0 0.795195 0.25987 1.0000\n O O16 1.0 0.7632890000000001 0.665435 0.51885 1.0000\n O O17 1.0 0.751897 0.164343 0.999029 1.0000\n O O18 1.0 0.74552 0.325448 0.490526 1.0000\n O O19 1.0 0.25448 0.325448 0.490526 1.0000\n O O20 1.0 0.49999999999999994 0.904828 0.7937420000000001 1.0000\n O O21 1.0 0.49999999999999994 0.215011 0.7311300000000001 1.0000\n O O22 1.0 0.748165 0.007896999999999998 0.623621 1.0000\n O O23 1.0 0.0 0.09911599999999995 0.198072 1.0000\n O O24 1.0 0.49999999999999994 0.272196 0.23665800000000004 1.0000\n Am Am1 1.0 0.14655148799999995 0.9289536960000001 0.8253825760000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "904cd93f-1790-4383-9c57-d87d62dbcfc6", "mp_id": "mp-1027815", "action_prompt": "Insert a Md atom in the line between atoms at indices 0 and 13, and the inserted atom must be 3.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg14Co\n_chemical_formula_sum \"K1 Mg14 Co1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg14CoMd\n_chemical_formula_sum \"K1 Mg14 Co1 Md1\"\n_cell_length_a 6.33349415\n_cell_length_b 6.33349365\n_cell_length_c 10.48663987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.166667 0.33333300000000005 0.625 1.0000\n Mg Mg1 1.0 0.15671640000000012 0.8283577000000001 0.125 1.0000\n Mg Mg2 1.0 0.17398542999999994 0.8369922200000001 0.625 1.0000\n Mg Mg3 1.0 0.6716423 0.3432836 0.125 1.0000\n Mg Mg4 1.0 0.6630077800000002 0.32601457000000006 0.625 1.0000\n Mg Mg5 1.0 0.6716423000000001 0.8283577000000001 0.125 1.0000\n Mg Mg6 1.0 0.6630077800000002 0.8369922200000001 0.625 1.0000\n Mg Mg7 1.0 0.32923845000000007 0.17076155 0.34578436 1.0000\n Mg Mg8 1.0 0.32923845000000007 0.17076155 0.9042156400000001 1.0000\n Mg Mg9 1.0 0.32923845000000007 0.65847791 0.34578436 1.0000\n Mg Mg10 1.0 0.32923845000000007 0.65847791 0.9042156400000001 1.0000\n Mg Mg11 1.0 0.84152209 0.17076155 0.34578436 1.0000\n Mg Mg12 1.0 0.84152209 0.17076155 0.9042156400000001 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.6666670000000001 0.38395742 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.6666670000000001 0.8660425800000001 1.0000\n Co Co1 1.0 0.166667 0.33333300000000005 0.125 1.0000\n Md Md1 1.0 0.6226665440000002 0.5613334560000002 0.46012687527999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5266a10a-79e4-4fc0-a56c-004c8c26d325", "mp_id": "mp-18292", "action_prompt": "Insert a Er atom in the line between atoms at indices 13 and 0, and the inserted atom must be 1.62 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Mn2S12O2\n_chemical_formula_sum \"La8 Mn2 S12 O2\"\n_cell_length_a 9.5080546\n_cell_length_b 9.5080546\n_cell_length_c 6.865941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000419000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.666667 0.333333 0.7148739999999998 1.0000\n La La2 1.0 0.333333 0.666667 0.21487399999999995 1.0000\n La La3 1.0 0.197273 0.802727 0.6829849999999997 1.0000\n La La4 1.0 0.394546 0.197273 0.182985 1.0000\n La La5 1.0 0.802727 0.6054540000000004 0.182985 1.0000\n La La6 1.0 0.197273 0.394546 0.6829849999999997 1.0000\n La La7 1.0 0.605454 0.802727 0.6829849999999997 1.0000\n La La8 1.0 0.802727 0.197273 0.182985 1.0000\n Mn Mn1 1.0 0.0 0.0 0.484487 1.0000\n Mn Mn2 1.0 0.0 0.0 0.984487 1.0000\n S S1 1.0 0.530862 0.061725 0.460864 1.0000\n S S2 1.0 0.46913799999999994 0.938275 0.9608639999999997 1.0000\n S S3 1.0 0.061724999999999995 0.530862 0.9608639999999997 1.0000\n S S4 1.0 0.530862 0.469138 0.460864 1.0000\n S S5 1.0 0.8764900000000001 0.12351000000000001 0.7852399999999998 1.0000\n S S6 1.0 0.752981 0.87649 0.28524 1.0000\n S S7 1.0 0.12351 0.247019 0.28524 1.0000\n S S8 1.0 0.8764900000000001 0.752981 0.7852399999999998 1.0000\n S S9 1.0 0.46913799999999994 0.530862 0.9608639999999997 1.0000\n S S10 1.0 0.938275 0.469138 0.460864 1.0000\n S S11 1.0 0.12351000000000001 0.87649 0.28524 1.0000\n S S12 1.0 0.24701899999999996 0.12351000000000001 0.7852399999999998 1.0000\n O O1 1.0 0.333333 0.666667 0.560845 1.0000\n O O2 1.0 0.666667 0.333333 0.060845 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Mn2S12O2Er\n_chemical_formula_sum \"La8 Mn2 S12 O2 Er1\"\n_cell_length_a 9.5080546\n_cell_length_b 9.5080546\n_cell_length_c 6.865941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000419000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.666667 0.333333 0.7148739999999998 1.0000\n La La2 1.0 0.333333 0.666667 0.21487399999999995 1.0000\n La La3 1.0 0.197273 0.802727 0.6829849999999997 1.0000\n La La4 1.0 0.394546 0.197273 0.182985 1.0000\n La La5 1.0 0.802727 0.6054540000000004 0.182985 1.0000\n La La6 1.0 0.197273 0.394546 0.6829849999999997 1.0000\n La La7 1.0 0.605454 0.802727 0.6829849999999997 1.0000\n La La8 1.0 0.802727 0.197273 0.182985 1.0000\n Mn Mn1 1.0 0.0 0.0 0.484487 1.0000\n Mn Mn2 1.0 0.0 0.0 0.984487 1.0000\n S S1 1.0 0.530862 0.061725 0.460864 1.0000\n S S2 1.0 0.46913799999999994 0.938275 0.9608639999999997 1.0000\n S S3 1.0 0.061724999999999995 0.530862 0.9608639999999997 1.0000\n S S4 1.0 0.530862 0.469138 0.460864 1.0000\n S S5 1.0 0.8764900000000001 0.12351000000000001 0.7852399999999998 1.0000\n S S6 1.0 0.752981 0.87649 0.28524 1.0000\n S S7 1.0 0.12351 0.247019 0.28524 1.0000\n S S8 1.0 0.8764900000000001 0.752981 0.7852399999999998 1.0000\n S S9 1.0 0.46913799999999994 0.530862 0.9608639999999997 1.0000\n S S10 1.0 0.938275 0.469138 0.460864 1.0000\n S S11 1.0 0.12351000000000001 0.87649 0.28524 1.0000\n S S12 1.0 0.24701899999999996 0.12351000000000001 0.7852399999999998 1.0000\n O O1 1.0 0.333333 0.666667 0.560845 1.0000\n O O2 1.0 0.666667 0.333333 0.060845 1.0000\n Er Er1 1.0 0.6082708499999999 0.39172915 0.6056497 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a835b7d-819b-46d0-8a2b-82fd2261bfab", "mp_id": "mp-1210133", "action_prompt": "Insert a Pm atom in the line between atoms at indices 30 and 6, and the inserted atom must be 0.53 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ga4P8O28\n_chemical_formula_sum \"Na4 Ga4 P8 O28\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ga4P8O28Pm\n_chemical_formula_sum \"Na4 Ga4 P8 O28 Pm1\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n Pm Pm1 1.0 0.40124456600000014 0.20471245200000013 0.145558494 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efe2c1b9-8701-48dd-9924-baf9cdf0a6cd", "mp_id": "mp-1233053", "action_prompt": "Insert a Zn atom in the line between atoms at indices 18 and 19, and the inserted atom must be 0.67 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV8O8F8\n_chemical_formula_sum \"Mg1 V8 O8 F8\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV8O8F8Zn\n_chemical_formula_sum \"Mg1 V8 O8 F8 Zn1\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n Zn Zn1 1.0 0.7843599350999998 0.3853540916799999 0.4558818633000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f61411cb-b75a-4ea2-ad59-61db1dc7e948", "mp_id": "mp-27888", "action_prompt": "Insert a Lu atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.77 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3GeO8\n_chemical_formula_sum \"Zr3 Ge1 O8\"\n_cell_length_a 5.01459289\n_cell_length_b 5.01458845\n_cell_length_c 6.33418319\n_cell_angle_alpha 113.31969382\n_cell_angle_beta 113.32013782\n_cell_angle_gamma 90.00120143000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999638000000013 0.49999382000000003 3.111e-05 1.0000\n Zr Zr2 1.0 0.2500314900000001 0.7500233100000002 0.49999402000000004 1.0000\n Zr Zr3 1.0 0.7500230100000002 0.25003191 0.49999328000000004 1.0000\n Ge Ge1 1.0 0.99997788 0.99997669 0.9999889500000001 1.0000\n O O1 1.0 0.5368550700000001 0.5368571600000002 0.6811925 1.0000\n O O2 1.0 0.8557003800000003 0.46311705000000003 0.31881267 1.0000\n O O3 1.0 0.46311713000000004 0.8556993100000002 0.31881309 1.0000\n O O4 1.0 0.14427162 0.14427405 0.68116961 1.0000\n O O5 1.0 0.30263142 0.30262999 0.17840761 1.0000\n O O6 1.0 0.12420828000000002 0.6973596300000001 0.8215776600000001 1.0000\n O O7 1.0 0.69735927 0.1242092400000001 0.8215786500000001 1.0000\n O O8 1.0 0.87582606 0.87582583 0.17844185000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3GeO8Lu\n_chemical_formula_sum \"Zr3 Ge1 O8 Lu1\"\n_cell_length_a 5.01459289\n_cell_length_b 5.01458845\n_cell_length_c 6.33418319\n_cell_angle_alpha 113.31969382\n_cell_angle_beta 113.32013782\n_cell_angle_gamma 90.00120143000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.49999638000000013 0.49999382000000003 3.111e-05 1.0000\n Zr Zr2 1.0 0.2500314900000001 0.7500233100000002 0.49999402000000004 1.0000\n Zr Zr3 1.0 0.7500230100000002 0.25003191 0.49999328000000004 1.0000\n Ge Ge1 1.0 0.99997788 0.99997669 0.9999889500000001 1.0000\n O O1 1.0 0.5368550700000001 0.5368571600000002 0.6811925 1.0000\n O O2 1.0 0.8557003800000003 0.46311705000000003 0.31881267 1.0000\n O O3 1.0 0.46311713000000004 0.8556993100000002 0.31881309 1.0000\n O O4 1.0 0.14427162 0.14427405 0.68116961 1.0000\n O O5 1.0 0.30263142 0.30262999 0.17840761 1.0000\n O O6 1.0 0.12420828000000002 0.6973596300000001 0.8215776600000001 1.0000\n O O7 1.0 0.69735927 0.1242092400000001 0.8215786500000001 1.0000\n O O8 1.0 0.87582606 0.87582583 0.17844185000000004 1.0000\n Lu Lu1 1.0 0.7266788244 0.7266796152000002 0.39965213600000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "482e655e-379c-4961-800e-2fc4fddae0b9", "mp_id": "mp-1176929", "action_prompt": "Insert a Cm atom in the line between atoms at indices 91 and 11, and the inserted atom must be 1.08 angstrom from atom at 91 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V6P16O58\n_chemical_formula_sum \"Li12 V6 P16 O58\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V6P16O58Cm\n_chemical_formula_sum \"Li12 V6 P16 O58 Cm1\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n Cm Cm1 1.0 0.02170288165000001 0.1383447917 0.3279945515000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4da07be-375c-4abb-ab0c-5915f79d1aee", "mp_id": "mp-639682", "action_prompt": "Insert a Se atom in the line between atoms at indices 0 and 1, and the inserted atom must be 1.15 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si10O20\n_chemical_formula_sum \"Si10 O20\"\n_cell_length_a 7.19367919\n_cell_length_b 7.19367919\n_cell_length_c 12.12717244\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Si Si3 1.0 0.20599292000000002 0.0 0.7877773200000001 1.0000\n Si Si4 1.0 0.0 0.79400708 0.21222268 1.0000\n Si Si5 1.0 0.0 0.20599292000000002 0.21222268 1.0000\n Si Si6 1.0 0.79400708 0.0 0.7877773200000001 1.0000\n Si Si7 1.0 0.70599292 0.49999999999999994 0.28777732 1.0000\n Si Si8 1.0 0.49999999999999994 0.29400708000000014 0.71222268 1.0000\n Si Si9 1.0 0.49999999999999994 0.70599292 0.71222268 1.0000\n Si Si10 1.0 0.29400708000000014 0.49999999999999994 0.28777732 1.0000\n O O1 1.0 0.0 0.18151903 0.07909274 1.0000\n O O2 1.0 0.18151903 0.0 0.92090726 1.0000\n O O3 1.0 0.81848097 0.0 0.92090726 1.0000\n O O4 1.0 0.0 0.81848097 0.07909274 1.0000\n O O5 1.0 0.49999999999999994 0.68151903 0.57909274 1.0000\n O O6 1.0 0.68151903 0.49999999999999994 0.42090726 1.0000\n O O7 1.0 0.31848097 0.49999999999999994 0.42090726 1.0000\n O O8 1.0 0.49999999999999994 0.31848097 0.57909274 1.0000\n O O9 1.0 0.0 0.0 0.73371349 1.0000\n O O10 1.0 0.0 0.0 0.26628651 1.0000\n O O11 1.0 0.49999999999999994 0.49999999999999994 0.23371349 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.7662865100000001 1.0000\n O O13 1.0 0.3167715 0.8167715000000003 0.75 1.0000\n O O14 1.0 0.8167715000000003 0.6832285000000003 0.25 1.0000\n O O15 1.0 0.1832285 0.3167715 0.25 1.0000\n O O16 1.0 0.6832285000000003 0.1832285 0.75 1.0000\n O O17 1.0 0.8167715000000003 0.3167715 0.25 1.0000\n O O18 1.0 0.1832285 0.6832285000000003 0.25 1.0000\n O O19 1.0 0.6832285000000003 0.8167715000000003 0.75 1.0000\n O O20 1.0 0.3167715 0.1832285 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si10O20Se\n_chemical_formula_sum \"Si10 O20 Se1\"\n_cell_length_a 7.19367919\n_cell_length_b 7.19367919\n_cell_length_c 12.12717244\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Si Si3 1.0 0.20599292000000002 0.0 0.7877773200000001 1.0000\n Si Si4 1.0 0.0 0.79400708 0.21222268 1.0000\n Si Si5 1.0 0.0 0.20599292000000002 0.21222268 1.0000\n Si Si6 1.0 0.79400708 0.0 0.7877773200000001 1.0000\n Si Si7 1.0 0.70599292 0.49999999999999994 0.28777732 1.0000\n Si Si8 1.0 0.49999999999999994 0.29400708000000014 0.71222268 1.0000\n Si Si9 1.0 0.49999999999999994 0.70599292 0.71222268 1.0000\n Si Si10 1.0 0.29400708000000014 0.49999999999999994 0.28777732 1.0000\n O O1 1.0 0.0 0.18151903 0.07909274 1.0000\n O O2 1.0 0.18151903 0.0 0.92090726 1.0000\n O O3 1.0 0.81848097 0.0 0.92090726 1.0000\n O O4 1.0 0.0 0.81848097 0.07909274 1.0000\n O O5 1.0 0.49999999999999994 0.68151903 0.57909274 1.0000\n O O6 1.0 0.68151903 0.49999999999999994 0.42090726 1.0000\n O O7 1.0 0.31848097 0.49999999999999994 0.42090726 1.0000\n O O8 1.0 0.49999999999999994 0.31848097 0.57909274 1.0000\n O O9 1.0 0.0 0.0 0.73371349 1.0000\n O O10 1.0 0.0 0.0 0.26628651 1.0000\n O O11 1.0 0.49999999999999994 0.49999999999999994 0.23371349 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.7662865100000001 1.0000\n O O13 1.0 0.3167715 0.8167715000000003 0.75 1.0000\n O O14 1.0 0.8167715000000003 0.6832285000000003 0.25 1.0000\n O O15 1.0 0.1832285 0.3167715 0.25 1.0000\n O O16 1.0 0.6832285000000003 0.1832285 0.75 1.0000\n O O17 1.0 0.8167715000000003 0.3167715 0.25 1.0000\n O O18 1.0 0.1832285 0.6832285000000003 0.25 1.0000\n O O19 1.0 0.6832285000000003 0.8167715000000003 0.75 1.0000\n O O20 1.0 0.3167715 0.1832285 0.75 1.0000\n Se Se1 1.0 0.07249999999999998 0.07249999999999998 0.07249999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "958f6acb-6b13-494c-a916-42ff69f958aa", "mp_id": "mp-757139", "action_prompt": "Insert a Ba atom in the line between atoms at indices 2 and 11, and the inserted atom must be 0.61 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6TiMn3P6O24\n_chemical_formula_sum \"Li6 Ti1 Mn3 P6 O24\"\n_cell_length_a 8.620037\n_cell_length_b 8.65660093\n_cell_length_c 8.76631981\n_cell_angle_alpha 61.44259836\n_cell_angle_beta 61.38097025\n_cell_angle_gamma 61.406440620000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0033799999999998653 0.9809310000000001 0.973981 1.0000\n Li Li2 1.0 0.6486619999999998 0.83531 0.257766 1.0000\n Li Li3 1.0 0.5075490000000004 0.4926710000000002 0.521322 1.0000\n Li Li4 1.0 0.34304700000000005 0.15259300000000006 0.7194339999999999 1.0000\n Li Li5 1.0 0.15335900000000002 0.714173 0.346328 1.0000\n Li Li6 1.0 0.7251119999999999 0.345817 0.14383599999999996 1.0000\n Ti Ti1 1.0 0.148689 0.151258 0.148695 1.0000\n Mn Mn1 1.0 0.8545940000000001 0.8565069999999999 0.854335 1.0000\n Mn Mn2 1.0 0.6432009999999998 0.6399650000000003 0.6461229999999999 1.0000\n Mn Mn3 1.0 0.35411600000000004 0.346785 0.350285 1.0000\n P P1 1.0 0.559666 0.24901900000000005 0.946134 1.0000\n P P2 1.0 0.24863400000000005 0.951306 0.552502 1.0000\n P P3 1.0 0.955726 0.551627 0.251616 1.0000\n P P4 1.0 0.04127100000000003 0.45913500000000007 0.7575259999999999 1.0000\n P P5 1.0 0.74981 0.04082899999999998 0.447297 1.0000\n P P6 1.0 0.459308 0.755706 0.048745 1.0000\n O O1 1.0 0.4913569999999999 0.730463 0.8756 1.0000\n O O2 1.0 0.8797329999999998 0.4789320000000003 0.713758 1.0000\n O O3 1.0 0.742784 0.07810900000000003 0.934336 1.0000\n O O4 1.0 0.709097 0.884902 0.448578 1.0000\n O O5 1.0 0.558391 0.402882 0.761202 1.0000\n O O6 1.0 0.388394 0.183733 0.015565 1.0000\n O O7 1.0 0.09018500000000003 0.922454 0.736989 1.0000\n O O8 1.0 0.4172569999999998 0.7712130000000004 0.534666 1.0000\n O O9 1.0 0.7618930000000002 0.555455 0.396969 1.0000\n O O10 1.0 0.9975749999999998 0.618053 0.819089 1.0000\n O O11 1.0 0.07756999999999996 0.26439599999999996 0.915813 1.0000\n O O12 1.0 0.789886 0.993827 0.617165 1.0000\n O O13 1.0 0.18380600000000005 0.01973100000000003 0.3849339999999999 1.0000\n O O14 1.0 0.9348399999999997 0.7430770000000003 0.10066 1.0000\n O O15 1.0 0.023355 0.386901 0.18068 1.0000\n O O16 1.0 0.23122099999999987 0.4424220000000002 0.598453 1.0000\n O O17 1.0 0.587774 0.23199099999999998 0.429106 1.0000\n O O18 1.0 0.913836 0.08262300000000004 0.261527 1.0000\n O O19 1.0 0.6182459999999999 0.803369 0.03593 1.0000\n O O20 1.0 0.43803 0.587747 0.229477 1.0000\n O O21 1.0 0.30588999999999994 0.10250800000000003 0.539171 1.0000\n O O22 1.0 0.26326999999999995 0.9127730000000003 0.08795499999999999 1.0000\n O O23 1.0 0.10424399999999996 0.5214299999999998 0.322544 1.0000\n O O24 1.0 0.544245 0.308375 0.093907 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6TiMn3P6O24Ba\n_chemical_formula_sum \"Li6 Ti1 Mn3 P6 O24 Ba1\"\n_cell_length_a 8.620037\n_cell_length_b 8.65660093\n_cell_length_c 8.76631981\n_cell_angle_alpha 61.44259836\n_cell_angle_beta 61.38097025\n_cell_angle_gamma 61.406440620000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0033799999999998653 0.9809310000000001 0.973981 1.0000\n Li Li2 1.0 0.6486619999999998 0.83531 0.257766 1.0000\n Li Li3 1.0 0.5075490000000004 0.4926710000000002 0.521322 1.0000\n Li Li4 1.0 0.34304700000000005 0.15259300000000006 0.7194339999999999 1.0000\n Li Li5 1.0 0.15335900000000002 0.714173 0.346328 1.0000\n Li Li6 1.0 0.7251119999999999 0.345817 0.14383599999999996 1.0000\n Ti Ti1 1.0 0.148689 0.151258 0.148695 1.0000\n Mn Mn1 1.0 0.8545940000000001 0.8565069999999999 0.854335 1.0000\n Mn Mn2 1.0 0.6432009999999998 0.6399650000000003 0.6461229999999999 1.0000\n Mn Mn3 1.0 0.35411600000000004 0.346785 0.350285 1.0000\n P P1 1.0 0.559666 0.24901900000000005 0.946134 1.0000\n P P2 1.0 0.24863400000000005 0.951306 0.552502 1.0000\n P P3 1.0 0.955726 0.551627 0.251616 1.0000\n P P4 1.0 0.04127100000000003 0.45913500000000007 0.7575259999999999 1.0000\n P P5 1.0 0.74981 0.04082899999999998 0.447297 1.0000\n P P6 1.0 0.459308 0.755706 0.048745 1.0000\n O O1 1.0 0.4913569999999999 0.730463 0.8756 1.0000\n O O2 1.0 0.8797329999999998 0.4789320000000003 0.713758 1.0000\n O O3 1.0 0.742784 0.07810900000000003 0.934336 1.0000\n O O4 1.0 0.709097 0.884902 0.448578 1.0000\n O O5 1.0 0.558391 0.402882 0.761202 1.0000\n O O6 1.0 0.388394 0.183733 0.015565 1.0000\n O O7 1.0 0.09018500000000003 0.922454 0.736989 1.0000\n O O8 1.0 0.4172569999999998 0.7712130000000004 0.534666 1.0000\n O O9 1.0 0.7618930000000002 0.555455 0.396969 1.0000\n O O10 1.0 0.9975749999999998 0.618053 0.819089 1.0000\n O O11 1.0 0.07756999999999996 0.26439599999999996 0.915813 1.0000\n O O12 1.0 0.789886 0.993827 0.617165 1.0000\n O O13 1.0 0.18380600000000005 0.01973100000000003 0.3849339999999999 1.0000\n O O14 1.0 0.9348399999999997 0.7430770000000003 0.10066 1.0000\n O O15 1.0 0.023355 0.386901 0.18068 1.0000\n O O16 1.0 0.23122099999999987 0.4424220000000002 0.598453 1.0000\n O O17 1.0 0.587774 0.23199099999999998 0.429106 1.0000\n O O18 1.0 0.913836 0.08262300000000004 0.261527 1.0000\n O O19 1.0 0.6182459999999999 0.803369 0.03593 1.0000\n O O20 1.0 0.43803 0.587747 0.229477 1.0000\n O O21 1.0 0.30588999999999994 0.10250800000000003 0.539171 1.0000\n O O22 1.0 0.26326999999999995 0.9127730000000003 0.08795499999999999 1.0000\n O O23 1.0 0.10424399999999996 0.5214299999999998 0.322544 1.0000\n O O24 1.0 0.544245 0.308375 0.093907 1.0000\n Ba Ba1 1.0 0.46327453500000026 0.5710975850000001 0.52665378 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a657bdb-dff7-48a9-86ce-d387f1be98f1", "mp_id": "mp-1099221", "action_prompt": "Insert a Ge atom in the line between atoms at indices 3 and 1, and the inserted atom must be 5.12 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg6BO7\n_chemical_formula_sum \"Cs1 Mg6 B1 O7\"\n_cell_length_a 4.876208\n_cell_length_b 4.876208\n_cell_length_c 7.931088\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.077901 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.993512 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.500355 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.264414 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.7413219999999997 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.264414 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.7413219999999997 1.0000\n B B1 1.0 0.0 0.0 0.508988 1.0000\n O O1 1.0 0.0 0.0 0.679666 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.24548999999999993 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.748123 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9920459999999997 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.5002 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.9920459999999997 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.5002 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg6BO7Ge\n_chemical_formula_sum \"Cs1 Mg6 B1 O7 Ge1\"\n_cell_length_a 4.876208\n_cell_length_b 4.876208\n_cell_length_c 7.931088\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.0 0.0 0.077901 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.993512 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.500355 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.264414 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.7413219999999997 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.264414 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.7413219999999997 1.0000\n B B1 1.0 0.0 0.0 0.508988 1.0000\n O O1 1.0 0.0 0.0 0.679666 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.24548999999999993 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.748123 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9920459999999997 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.5002 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.9920459999999997 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.5002 1.0000\n Ge Ge1 1.0 0.40799999999999986 0.4999999999999999 0.8593579679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "898a49ac-23bd-480b-94f9-99fa2a33e14b", "mp_id": "mp-1043461", "action_prompt": "Insert a C atom in the line between atoms at indices 44 and 12, and the inserted atom must be 2.35 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4Sb4P8O36\n_chemical_formula_sum \"Ni4 Sb4 P8 O36\"\n_cell_length_a 6.398521\n_cell_length_b 7.881027\n_cell_length_c 14.069832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb1 1.0 0.7500000000000002 0.652136 0.8766969999999998 1.0000\n Sb Sb2 1.0 0.25 0.347864 0.123303 1.0000\n Sb Sb3 1.0 0.25 0.152136 0.623303 1.0000\n Sb Sb4 1.0 0.7500000000000002 0.8478640000000003 0.376697 1.0000\n P P1 1.0 0.25 0.655032 0.940421 1.0000\n P P2 1.0 0.7500000000000002 0.34496800000000016 0.059579 1.0000\n P P3 1.0 0.7500000000000002 0.155032 0.559579 1.0000\n P P4 1.0 0.25 0.844968 0.4404209999999999 1.0000\n P P5 1.0 0.7500000000000002 0.6069840000000003 0.6855669999999999 1.0000\n P P6 1.0 0.25 0.393016 0.314433 1.0000\n P P7 1.0 0.25 0.106984 0.814433 1.0000\n P P8 1.0 0.7500000000000002 0.893016 0.185567 1.0000\n O O1 1.0 0.449761 0.40619500000000014 0.374025 1.0000\n O O2 1.0 0.9497610000000001 0.593805 0.625975 1.0000\n O O3 1.0 0.550239 0.9061950000000003 0.125975 1.0000\n O O4 1.0 0.050239 0.09380500000000004 0.874025 1.0000\n O O5 1.0 0.550239 0.593805 0.625975 1.0000\n O O6 1.0 0.050239 0.40619500000000014 0.374025 1.0000\n O O7 1.0 0.449761 0.09380500000000004 0.874025 1.0000\n O O8 1.0 0.9497610000000001 0.9061950000000003 0.125975 1.0000\n O O9 1.0 0.25 0.66506 0.482119 1.0000\n O O10 1.0 0.7500000000000002 0.33494 0.517881 1.0000\n O O11 1.0 0.7500000000000002 0.16506 0.017881 1.0000\n O O12 1.0 0.25 0.83494 0.982119 1.0000\n O O13 1.0 0.7500000000000002 0.8547300000000003 0.953551 1.0000\n O O14 1.0 0.25 0.14527 0.046449 1.0000\n O O15 1.0 0.25 0.35473000000000016 0.546449 1.0000\n O O16 1.0 0.7500000000000002 0.64527 0.453551 1.0000\n O O17 1.0 0.7500000000000002 0.7751680000000003 0.74763 1.0000\n O O18 1.0 0.25 0.224832 0.25237 1.0000\n O O19 1.0 0.25 0.275168 0.75237 1.0000\n O O20 1.0 0.7500000000000002 0.724832 0.24763 1.0000\n O O21 1.0 0.060093 0.8692700000000003 0.373336 1.0000\n O O22 1.0 0.5600930000000001 0.13073 0.626664 1.0000\n O O23 1.0 0.9399070000000003 0.36927 0.126664 1.0000\n O O24 1.0 0.43990700000000005 0.63073 0.8733359999999998 1.0000\n O O25 1.0 0.9399070000000003 0.13073 0.626664 1.0000\n O O26 1.0 0.43990700000000005 0.8692700000000003 0.373336 1.0000\n O O27 1.0 0.060093 0.63073 0.8733359999999998 1.0000\n O O28 1.0 0.5600930000000001 0.36927 0.126664 1.0000\n O O29 1.0 0.7500000000000002 0.02584 0.272105 1.0000\n O O30 1.0 0.25 0.9741600000000004 0.727895 1.0000\n O O31 1.0 0.25 0.52584 0.227895 1.0000\n O O32 1.0 0.7500000000000002 0.4741600000000002 0.772105 1.0000\n O O33 1.0 0.7500000000000002 0.019823 0.481148 1.0000\n O O34 1.0 0.25 0.9801770000000003 0.518852 1.0000\n O O35 1.0 0.25 0.519823 0.018852 1.0000\n O O36 1.0 0.7500000000000002 0.480177 0.981148 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4Sb4P8O36C\n_chemical_formula_sum \"Ni4 Sb4 P8 O36 C1\"\n_cell_length_a 6.398521\n_cell_length_b 7.881027\n_cell_length_c 14.069832\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb1 1.0 0.7500000000000002 0.652136 0.8766969999999998 1.0000\n Sb Sb2 1.0 0.25 0.347864 0.123303 1.0000\n Sb Sb3 1.0 0.25 0.152136 0.623303 1.0000\n Sb Sb4 1.0 0.7500000000000002 0.8478640000000003 0.376697 1.0000\n P P1 1.0 0.25 0.655032 0.940421 1.0000\n P P2 1.0 0.7500000000000002 0.34496800000000016 0.059579 1.0000\n P P3 1.0 0.7500000000000002 0.155032 0.559579 1.0000\n P P4 1.0 0.25 0.844968 0.4404209999999999 1.0000\n P P5 1.0 0.7500000000000002 0.6069840000000003 0.6855669999999999 1.0000\n P P6 1.0 0.25 0.393016 0.314433 1.0000\n P P7 1.0 0.25 0.106984 0.814433 1.0000\n P P8 1.0 0.7500000000000002 0.893016 0.185567 1.0000\n O O1 1.0 0.449761 0.40619500000000014 0.374025 1.0000\n O O2 1.0 0.9497610000000001 0.593805 0.625975 1.0000\n O O3 1.0 0.550239 0.9061950000000003 0.125975 1.0000\n O O4 1.0 0.050239 0.09380500000000004 0.874025 1.0000\n O O5 1.0 0.550239 0.593805 0.625975 1.0000\n O O6 1.0 0.050239 0.40619500000000014 0.374025 1.0000\n O O7 1.0 0.449761 0.09380500000000004 0.874025 1.0000\n O O8 1.0 0.9497610000000001 0.9061950000000003 0.125975 1.0000\n O O9 1.0 0.25 0.66506 0.482119 1.0000\n O O10 1.0 0.7500000000000002 0.33494 0.517881 1.0000\n O O11 1.0 0.7500000000000002 0.16506 0.017881 1.0000\n O O12 1.0 0.25 0.83494 0.982119 1.0000\n O O13 1.0 0.7500000000000002 0.8547300000000003 0.953551 1.0000\n O O14 1.0 0.25 0.14527 0.046449 1.0000\n O O15 1.0 0.25 0.35473000000000016 0.546449 1.0000\n O O16 1.0 0.7500000000000002 0.64527 0.453551 1.0000\n O O17 1.0 0.7500000000000002 0.7751680000000003 0.74763 1.0000\n O O18 1.0 0.25 0.224832 0.25237 1.0000\n O O19 1.0 0.25 0.275168 0.75237 1.0000\n O O20 1.0 0.7500000000000002 0.724832 0.24763 1.0000\n O O21 1.0 0.060093 0.8692700000000003 0.373336 1.0000\n O O22 1.0 0.5600930000000001 0.13073 0.626664 1.0000\n O O23 1.0 0.9399070000000003 0.36927 0.126664 1.0000\n O O24 1.0 0.43990700000000005 0.63073 0.8733359999999998 1.0000\n O O25 1.0 0.9399070000000003 0.13073 0.626664 1.0000\n O O26 1.0 0.43990700000000005 0.8692700000000003 0.373336 1.0000\n O O27 1.0 0.060093 0.63073 0.8733359999999998 1.0000\n O O28 1.0 0.5600930000000001 0.36927 0.126664 1.0000\n O O29 1.0 0.7500000000000002 0.02584 0.272105 1.0000\n O O30 1.0 0.25 0.9741600000000004 0.727895 1.0000\n O O31 1.0 0.25 0.52584 0.227895 1.0000\n O O32 1.0 0.7500000000000002 0.4741600000000002 0.772105 1.0000\n O O33 1.0 0.7500000000000002 0.019823 0.481148 1.0000\n O O34 1.0 0.25 0.9801770000000003 0.518852 1.0000\n O O35 1.0 0.25 0.519823 0.018852 1.0000\n O O36 1.0 0.7500000000000002 0.480177 0.981148 1.0000\n C C1 1.0 0.7500000000000002 0.21006264800000013 0.40317245399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "54a3f648-1f3c-4b35-a71a-f59eca9ccf7c", "mp_id": "mp-2231769", "action_prompt": "Insert a Po atom in the line between atoms at indices 11 and 13, and the inserted atom must be 2.77 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Se4O12\n_chemical_formula_sum \"Mg1 Mn2 Se4 O12\"\n_cell_length_a 5.44462449\n_cell_length_b 6.89465889\n_cell_length_c 7.89161823\n_cell_angle_alpha 88.69789064999999\n_cell_angle_beta 93.2494109\n_cell_angle_gamma 83.75586802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5445674 0.27871530000000017 0.84757127 1.0000\n Mn Mn1 1.0 0.52920101 0.5146875800000001 0.48216148999999986 1.0000\n Mn Mn2 1.0 0.9981843599999999 0.99785131 0.99611774 1.0000\n Se Se1 1.0 0.50583426 0.17181535000000003 0.2001408899999999 1.0000\n Se Se2 1.0 0.9938832600000002 0.6817132200000002 0.30339503 1.0000\n Se Se3 1.0 0.02284499999999998 0.3399731300000001 0.68196117 1.0000\n Se Se4 1.0 0.48508784999999993 0.8003647800000004 0.8019861199999997 1.0000\n O O1 1.0 0.55937945 0.5492640000000001 0.74172604 1.0000\n O O2 1.0 0.8823720199999999 0.14232762 0.77606467 1.0000\n O O3 1.0 0.4303950499999999 0.40605679 0.2654086299999998 1.0000\n O O4 1.0 0.06664744999999997 0.9087662000000003 0.22871175 1.0000\n O O5 1.0 0.21281864000000003 0.77796057 0.8992114 1.0000\n O O6 1.0 0.3084298 0.22963582000000013 0.63941033 1.0000\n O O7 1.0 0.20969844999999995 0.6602295200000003 0.48299672 1.0000\n O O8 1.0 0.30384952 0.18658722000000003 0.01827706 1.0000\n O O9 1.0 0.8420495300000002 0.33946889000000013 0.4926908 1.0000\n O O10 1.0 0.69122512 0.8183763800000003 0.96887599 1.0000\n O O11 1.0 0.7312938 0.74621238 0.40614537 1.0000\n O O12 1.0 0.75723802 0.21851393000000008 0.07964752 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Se4O12Po\n_chemical_formula_sum \"Mg1 Mn2 Se4 O12 Po1\"\n_cell_length_a 5.44462449\n_cell_length_b 6.89465889\n_cell_length_c 7.89161823\n_cell_angle_alpha 88.69789064999999\n_cell_angle_beta 93.2494109\n_cell_angle_gamma 83.75586802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5445674 0.27871530000000017 0.84757127 1.0000\n Mn Mn1 1.0 0.52920101 0.5146875800000001 0.48216148999999986 1.0000\n Mn Mn2 1.0 0.9981843599999999 0.99785131 0.99611774 1.0000\n Se Se1 1.0 0.50583426 0.17181535000000003 0.2001408899999999 1.0000\n Se Se2 1.0 0.9938832600000002 0.6817132200000002 0.30339503 1.0000\n Se Se3 1.0 0.02284499999999998 0.3399731300000001 0.68196117 1.0000\n Se Se4 1.0 0.48508784999999993 0.8003647800000004 0.8019861199999997 1.0000\n O O1 1.0 0.55937945 0.5492640000000001 0.74172604 1.0000\n O O2 1.0 0.8823720199999999 0.14232762 0.77606467 1.0000\n O O3 1.0 0.4303950499999999 0.40605679 0.2654086299999998 1.0000\n O O4 1.0 0.06664744999999997 0.9087662000000003 0.22871175 1.0000\n O O5 1.0 0.21281864000000003 0.77796057 0.8992114 1.0000\n O O6 1.0 0.3084298 0.22963582000000013 0.63941033 1.0000\n O O7 1.0 0.20969844999999995 0.6602295200000003 0.48299672 1.0000\n O O8 1.0 0.30384952 0.18658722000000003 0.01827706 1.0000\n O O9 1.0 0.8420495300000002 0.33946889000000013 0.4926908 1.0000\n O O10 1.0 0.69122512 0.8183763800000003 0.96887599 1.0000\n O O11 1.0 0.7312938 0.74621238 0.40614537 1.0000\n O O12 1.0 0.75723802 0.21851393000000008 0.07964752 1.0000\n Po Po1 1.0 0.21027880534 0.6821274953000004 0.56041265048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "179d35a4-bcb1-4fbd-b3cf-af452dd6477b", "mp_id": "mp-1213688", "action_prompt": "Insert a Ts atom in the line between atoms at indices 13 and 11, and the inserted atom must be 3.87 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Ca4I12\n_chemical_formula_sum \"Cs4 Ca4 I12\"\n_cell_length_a 8.57588159\n_cell_length_b 8.78260577\n_cell_length_c 12.28814489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.01885243 0.44114787 0.25 1.0000\n Cs Cs2 1.0 0.9811475700000001 0.55885213 0.7500000000000002 1.0000\n Cs Cs3 1.0 0.5188524300000003 0.05885213000000001 0.7500000000000002 1.0000\n Cs Cs4 1.0 0.4811475700000001 0.94114787 0.25 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n I I1 1.0 0.29346903 0.20811219 0.03457412 1.0000\n I I2 1.0 0.70653097 0.79188781 0.96542588 1.0000\n I I3 1.0 0.79346903 0.29188781 0.96542588 1.0000\n I I4 1.0 0.70653097 0.79188781 0.5345741200000002 1.0000\n I I5 1.0 0.20653097 0.70811219 0.03457412 1.0000\n I I6 1.0 0.29346903 0.20811219 0.46542588 1.0000\n I I7 1.0 0.20653097 0.70811219 0.46542588 1.0000\n I I8 1.0 0.79346903 0.29188781 0.5345741200000002 1.0000\n I I9 1.0 0.56801212 0.50265679 0.25 1.0000\n I I10 1.0 0.43198788 0.49734321000000004 0.7500000000000002 1.0000\n I I11 1.0 0.06801212 0.99734321 0.7500000000000002 1.0000\n I I12 1.0 0.93198788 0.00265679 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Ca4I12Ts\n_chemical_formula_sum \"Cs4 Ca4 I12 Ts1\"\n_cell_length_a 8.57588159\n_cell_length_b 8.78260577\n_cell_length_c 12.28814489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.01885243 0.44114787 0.25 1.0000\n Cs Cs2 1.0 0.9811475700000001 0.55885213 0.7500000000000002 1.0000\n Cs Cs3 1.0 0.5188524300000003 0.05885213000000001 0.7500000000000002 1.0000\n Cs Cs4 1.0 0.4811475700000001 0.94114787 0.25 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ca Ca3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n I I1 1.0 0.29346903 0.20811219 0.03457412 1.0000\n I I2 1.0 0.70653097 0.79188781 0.96542588 1.0000\n I I3 1.0 0.79346903 0.29188781 0.96542588 1.0000\n I I4 1.0 0.70653097 0.79188781 0.5345741200000002 1.0000\n I I5 1.0 0.20653097 0.70811219 0.03457412 1.0000\n I I6 1.0 0.29346903 0.20811219 0.46542588 1.0000\n I I7 1.0 0.20653097 0.70811219 0.46542588 1.0000\n I I8 1.0 0.79346903 0.29188781 0.5345741200000002 1.0000\n I I9 1.0 0.56801212 0.50265679 0.25 1.0000\n I I10 1.0 0.43198788 0.49734321000000004 0.7500000000000002 1.0000\n I I11 1.0 0.06801212 0.99734321 0.7500000000000002 1.0000\n I I12 1.0 0.93198788 0.00265679 0.25 1.0000\n Ts Ts1 1.0 0.5475021231 0.5671341963 0.5079520476000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b607790b-0c66-4670-95e0-a9cd60efb3bc", "mp_id": "mp-1227253", "action_prompt": "Insert a Tb atom in the line between atoms at indices 26 and 15, and the inserted atom must be 1.33 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaU3Ti8O24\n_chemical_formula_sum \"Ca1 U3 Ti8 O24\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaU3Ti8O24Tb\n_chemical_formula_sum \"Ca1 U3 Ti8 O24 Tb1\"\n_cell_length_a 7.50474\n_cell_length_b 7.85782394\n_cell_length_c 8.45750307\n_cell_angle_alpha 98.93237861\n_cell_angle_beta 111.53004347\n_cell_angle_gamma 94.83442283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7502229999999996 0.248406 0.251001 1.0000\n U U2 1.0 0.49999999999999994 0.5000000000000002 0.49999999999999994 1.0000\n U U3 1.0 0.24977699999999983 0.751594 0.748999 1.0000\n Ti Ti1 1.0 0.9350759999999999 0.32198700000000013 0.720183 1.0000\n Ti Ti2 1.0 0.177801 0.077771 0.458727 1.0000\n Ti Ti3 1.0 0.683331 0.577419 0.966623 1.0000\n Ti Ti4 1.0 0.428806 0.8273510000000003 0.208884 1.0000\n Ti Ti5 1.0 0.06492399999999995 0.678013 0.279817 1.0000\n Ti Ti6 1.0 0.316669 0.422581 0.033377 1.0000\n Ti Ti7 1.0 0.822199 0.922229 0.541273 1.0000\n Ti Ti8 1.0 0.5711939999999996 0.172649 0.791116 1.0000\n O O1 1.0 0.750091 0.4068550000000001 0.8121960000000003 1.0000\n O O2 1.0 0.0027370000000000137 0.154929 0.569068 1.0000\n O O3 1.0 0.506556 0.655562 0.067246 1.0000\n O O4 1.0 0.25618499999999994 0.906488 0.31768 1.0000\n O O5 1.0 0.24990899999999994 0.593145 0.18780400000000008 1.0000\n O O6 1.0 0.493444 0.344438 0.9327540000000003 1.0000\n O O7 1.0 0.9972629999999997 0.845071 0.43093200000000015 1.0000\n O O8 1.0 0.7438149999999998 0.093512 0.68232 1.0000\n O O9 1.0 0.1460700000000001 0.5130010000000002 0.8053440000000003 1.0000\n O O10 1.0 0.3949449999999999 0.25825300000000007 0.5567400000000002 1.0000\n O O11 1.0 0.8954599999999997 0.744602 0.064891 1.0000\n O O12 1.0 0.646269 0.007252000000000001 0.30675 1.0000\n O O13 1.0 0.8539299999999999 0.486999 0.194656 1.0000\n O O14 1.0 0.10453999999999998 0.255398 0.935109 1.0000\n O O15 1.0 0.6050549999999996 0.741747 0.44326 1.0000\n O O16 1.0 0.35373100000000013 0.9927480000000002 0.6932500000000004 1.0000\n O O17 1.0 0.7829739999999996 0.40515699999999993 0.508861 1.0000\n O O18 1.0 0.03054800000000006 0.16675800000000007 0.27342600000000017 1.0000\n O O19 1.0 0.531233 0.659252 0.7617 1.0000\n O O20 1.0 0.2953399999999998 0.900896 0.007827 1.0000\n O O21 1.0 0.217026 0.594843 0.491139 1.0000\n O O22 1.0 0.468767 0.34074800000000016 0.23830000000000007 1.0000\n O O23 1.0 0.9694519999999999 0.8332420000000001 0.7265740000000004 1.0000\n O O24 1.0 0.7046599999999997 0.09910400000000007 0.992173 1.0000\n Tb Tb1 1.0 0.44666801999999967 0.816539414 0.38624668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6137d550-4f97-45f6-a785-59b4307b3efd", "mp_id": "mp-561179", "action_prompt": "Insert a Cm atom in the line between atoms at indices 20 and 22, and the inserted atom must be 5.45 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu4I4O8\n_chemical_formula_sum \"Ba8 Cu4 I4 O8\"\n_cell_length_a 4.44409499\n_cell_length_b 11.08544927\n_cell_length_c 14.130622020000002\n_cell_angle_alpha 88.26392371999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.09098597 0.67872029 1.0000\n Ba Ba2 1.0 0.25 0.29678841000000006 0.8932180699999996 1.0000\n Ba Ba3 1.0 0.75 0.16833679 0.14269117 1.0000\n Ba Ba4 1.0 0.75 0.70321159 0.10678193 1.0000\n Ba Ba5 1.0 0.25 0.90901403 0.32127970999999983 1.0000\n Ba Ba6 1.0 0.25 0.41938775 0.40434146 1.0000\n Ba Ba7 1.0 0.75 0.58061225 0.5956585399999997 1.0000\n Ba Ba8 1.0 0.25 0.8316632100000001 0.8573088299999999 1.0000\n Cu Cu1 1.0 0.25 0.33151376000000005 0.6524545399999997 1.0000\n Cu Cu2 1.0 0.75 0.66848624 0.34754546 1.0000\n Cu Cu3 1.0 0.25 0.9337156300000001 0.09197154999999997 1.0000\n Cu Cu4 1.0 0.75 0.06628437000000004 0.9080284499999997 1.0000\n I I1 1.0 0.75 0.15162390000000003 0.4121431999999998 1.0000\n I I2 1.0 0.25 0.43565499 0.14240304999999995 1.0000\n I I3 1.0 0.75 0.56434501 0.8575969499999999 1.0000\n I I4 1.0 0.25 0.8483761 0.5878568 1.0000\n O O1 1.0 0.75 0.94402412 0.8271237599999997 1.0000\n O O2 1.0 0.75 0.53325471 0.4189343699999999 1.0000\n O O3 1.0 0.75 0.80229027 0.27270211 1.0000\n O O4 1.0 0.25 0.7906226400000002 0.03522773 1.0000\n O O5 1.0 0.25 0.46674529000000003 0.5810656299999998 1.0000\n O O6 1.0 0.25 0.19770973 0.72729789 1.0000\n O O7 1.0 0.75 0.20937736 0.9647722699999998 1.0000\n O O8 1.0 0.25 0.05597588 0.1728762399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu4I4O8Cm\n_chemical_formula_sum \"Ba8 Cu4 I4 O8 Cm1\"\n_cell_length_a 4.44409499\n_cell_length_b 11.08544927\n_cell_length_c 14.130622020000002\n_cell_angle_alpha 88.26392371999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.09098597 0.67872029 1.0000\n Ba Ba2 1.0 0.25 0.29678841000000006 0.8932180699999996 1.0000\n Ba Ba3 1.0 0.75 0.16833679 0.14269117 1.0000\n Ba Ba4 1.0 0.75 0.70321159 0.10678193 1.0000\n Ba Ba5 1.0 0.25 0.90901403 0.32127970999999983 1.0000\n Ba Ba6 1.0 0.25 0.41938775 0.40434146 1.0000\n Ba Ba7 1.0 0.75 0.58061225 0.5956585399999997 1.0000\n Ba Ba8 1.0 0.25 0.8316632100000001 0.8573088299999999 1.0000\n Cu Cu1 1.0 0.25 0.33151376000000005 0.6524545399999997 1.0000\n Cu Cu2 1.0 0.75 0.66848624 0.34754546 1.0000\n Cu Cu3 1.0 0.25 0.9337156300000001 0.09197154999999997 1.0000\n Cu Cu4 1.0 0.75 0.06628437000000004 0.9080284499999997 1.0000\n I I1 1.0 0.75 0.15162390000000003 0.4121431999999998 1.0000\n I I2 1.0 0.25 0.43565499 0.14240304999999995 1.0000\n I I3 1.0 0.75 0.56434501 0.8575969499999999 1.0000\n I I4 1.0 0.25 0.8483761 0.5878568 1.0000\n O O1 1.0 0.75 0.94402412 0.8271237599999997 1.0000\n O O2 1.0 0.75 0.53325471 0.4189343699999999 1.0000\n O O3 1.0 0.75 0.80229027 0.27270211 1.0000\n O O4 1.0 0.25 0.7906226400000002 0.03522773 1.0000\n O O5 1.0 0.25 0.46674529000000003 0.5810656299999998 1.0000\n O O6 1.0 0.25 0.19770973 0.72729789 1.0000\n O O7 1.0 0.75 0.20937736 0.9647722699999998 1.0000\n O O8 1.0 0.25 0.05597588 0.1728762399999999 1.0000\n Cm Cm1 1.0 0.673 0.24901202122000002 0.9056814474399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32918726-c717-46fa-b7eb-ad54c0a05465", "mp_id": "mp-559041", "action_prompt": "Insert a Pd atom in the line between atoms at indices 17 and 10, and the inserted atom must be 6.31 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2Mo4Cl14O4Pd\n_chemical_formula_sum \"Tl2 Mo4 Cl14 O4 Pd1\"\n_cell_length_a 7.267019\n_cell_length_b 9.62580344\n_cell_length_c 10.28145424\n_cell_angle_alpha 103.5128878\n_cell_angle_beta 90.43926368\n_cell_angle_gamma 109.13855377\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.22832500000000003 0.756115 0.9350959999999999 1.0000\n Tl Tl2 1.0 0.771675 0.24388500000000002 0.064904 1.0000\n Mo Mo1 1.0 0.776058 0.854425 0.209904 1.0000\n Mo Mo2 1.0 0.63449 0.373537 0.595796 1.0000\n Mo Mo3 1.0 0.36551 0.626463 0.40420399999999995 1.0000\n Mo Mo4 1.0 0.223942 0.14557499999999993 0.790096 1.0000\n Cl Cl1 1.0 0.89545 0.603773 0.655541 1.0000\n Cl Cl2 1.0 0.4238680000000001 0.5972520000000001 0.169202 1.0000\n Cl Cl3 1.0 0.749046 0.8421870000000001 0.977511 1.0000\n Cl Cl4 1.0 0.250954 0.157813 0.022489 1.0000\n Cl Cl5 1.0 0.576132 0.40274799999999994 0.8307979999999999 1.0000\n Cl Cl6 1.0 0.10455 0.396227 0.344459 1.0000\n Cl Cl7 1.0 0.709448 0.801853 0.437826 1.0000\n Cl Cl8 1.0 0.412169 0.597402 0.626616 1.0000\n Cl Cl9 1.0 0.086931 0.345348 0.8436969999999999 1.0000\n Cl Cl10 1.0 0.290552 0.198147 0.562174 1.0000\n Cl Cl11 1.0 0.539633 0.981427 0.23212499999999997 1.0000\n Cl Cl12 1.0 0.9130690000000001 0.654652 0.156303 1.0000\n Cl Cl13 1.0 0.5878310000000001 0.402598 0.373384 1.0000\n Cl Cl14 1.0 0.460367 0.01857300000000001 0.767875 1.0000\n O O1 1.0 0.250386 0.755339 0.434079 1.0000\n O O2 1.0 0.017837000000000026 0.995655 0.729966 1.0000\n O O3 1.0 0.7496140000000002 0.24466100000000002 0.565921 1.0000\n O O4 1.0 0.982163 0.004344999999999997 0.270034 1.0000\n Pd Pd1 1.0 0.6475626440000001 0.45615164799999997 0.68780506 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6da4c94f-31b7-4c18-be81-ac4dd498c0fe", "mp_id": "mp-761710", "action_prompt": "Insert a Md atom in the line between atoms at indices 8 and 10, and the inserted atom must be 3.75 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Co2O8\n_chemical_formula_sum \"Li2 Fe2 Co2 O8\"\n_cell_length_a 5.84785554\n_cell_length_b 5.847855770000001\n_cell_length_c 5.84785554\n_cell_angle_alpha 89.97011905\n_cell_angle_beta 119.157337\n_cell_angle_gamma 59.184920010000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7499999999999999 0.11955200000000002 0.630448 1.0000\n Li Li2 1.0 0.24999999999999994 0.880448 0.369552 1.0000\n Fe Fe1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.5384690000000001 0.746872 0.7915980000000001 1.0000\n O O2 1.0 0.9615309999999998 0.7468720000000002 0.21465800000000002 1.0000\n O O3 1.0 0.983258 0.287738 0.22900400000000004 1.0000\n O O4 1.0 0.5167419999999998 0.7542550000000002 0.22900400000000004 1.0000\n O O5 1.0 0.483258 0.245745 0.770996 1.0000\n O O6 1.0 0.016742000000000062 0.7122619999999998 0.770996 1.0000\n O O7 1.0 0.03846900000000012 0.253128 0.785342 1.0000\n O O8 1.0 0.4615310000000001 0.25312799999999996 0.208402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Co2O8Md\n_chemical_formula_sum \"Li2 Fe2 Co2 O8 Md1\"\n_cell_length_a 5.84785554\n_cell_length_b 5.847855770000001\n_cell_length_c 5.84785554\n_cell_angle_alpha 89.97011905\n_cell_angle_beta 119.157337\n_cell_angle_gamma 59.184920010000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7499999999999999 0.11955200000000002 0.630448 1.0000\n Li Li2 1.0 0.24999999999999994 0.880448 0.369552 1.0000\n Fe Fe1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.5384690000000001 0.746872 0.7915980000000001 1.0000\n O O2 1.0 0.9615309999999998 0.7468720000000002 0.21465800000000002 1.0000\n O O3 1.0 0.983258 0.287738 0.22900400000000004 1.0000\n O O4 1.0 0.5167419999999998 0.7542550000000002 0.22900400000000004 1.0000\n O O5 1.0 0.483258 0.245745 0.770996 1.0000\n O O6 1.0 0.016742000000000062 0.7122619999999998 0.770996 1.0000\n O O7 1.0 0.03846900000000012 0.253128 0.785342 1.0000\n O O8 1.0 0.4615310000000001 0.25312799999999996 0.208402 1.0000\n Md Md1 1.0 0.631258 0.25817492799999997 0.6105663680000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3844ffff-c2bc-4a21-8088-7bb19fb31b6c", "mp_id": "mp-22385", "action_prompt": "Insert a Lu atom in the line between atoms at indices 2 and 9, and the inserted atom must be 3.56 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural NpAl8Fe4\n_chemical_formula_sum \"Np1 Al8 Fe4\"\n_cell_length_a 6.67251209\n_cell_length_b 6.67251209\n_cell_length_c 6.67251209\n_cell_angle_alpha 98.01214626999999\n_cell_angle_beta 98.01214626999999\n_cell_angle_gamma 136.15645146\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.72528253 0.22528253000000006 1.0000\n Al Al2 1.0 0.27471746999999996 0.4999999999999999 0.77471747 1.0000\n Al Al3 1.0 0.72528253 0.4999999999999999 0.22528253000000006 1.0000\n Al Al4 1.0 0.49999999999999994 0.27471747 0.77471747 1.0000\n Al Al5 1.0 0.0 0.65706296 0.6570629600000001 1.0000\n Al Al6 1.0 6.655502513297996e-17 0.34293704 0.34293704000000014 1.0000\n Al Al7 1.0 0.6570629600000001 9.6081761471383e-17 0.6570629600000001 1.0000\n Al Al8 1.0 0.3429370400000001 4.80408807356915e-17 0.34293704000000014 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NpAl8Fe4Lu\n_chemical_formula_sum \"Np1 Al8 Fe4 Lu1\"\n_cell_length_a 6.67251209\n_cell_length_b 6.67251209\n_cell_length_c 6.67251209\n_cell_angle_alpha 98.01214626999999\n_cell_angle_beta 98.01214626999999\n_cell_angle_gamma 136.15645146\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.0 0.0 0.0 1.0000\n Al Al1 1.0 0.49999999999999994 0.72528253 0.22528253000000006 1.0000\n Al Al2 1.0 0.27471746999999996 0.4999999999999999 0.77471747 1.0000\n Al Al3 1.0 0.72528253 0.4999999999999999 0.22528253000000006 1.0000\n Al Al4 1.0 0.49999999999999994 0.27471747 0.77471747 1.0000\n Al Al5 1.0 0.0 0.65706296 0.6570629600000001 1.0000\n Al Al6 1.0 6.655502513297996e-17 0.34293704 0.34293704000000014 1.0000\n Al Al7 1.0 0.6570629600000001 9.6081761471383e-17 0.6570629600000001 1.0000\n Al Al8 1.0 0.3429370400000001 4.80408807356915e-17 0.34293704000000014 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999983 0.4999999999999999 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Lu Lu1 1.0 0.39456777596 0.23399999999999993 0.36256777596 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf516d97-d973-4548-afcc-223b4de4cfe1", "mp_id": "mp-2713621", "action_prompt": "Insert a Hg atom in the line between atoms at indices 65 and 58, and the inserted atom must be 0.88 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48Hg\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48 Hg1\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n Hg Hg1 1.0 0.5497583957999999 0.7415303511 0.5470352358000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50c4b06c-7b9e-40d2-aa1e-f29977ad7fb6", "mp_id": "mp-759955", "action_prompt": "Insert a Am atom in the line between atoms at indices 6 and 39, and the inserted atom must be 2.68 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V8O16F8\n_chemical_formula_sum \"Li12 V8 O16 F8\"\n_cell_length_a 5.937069\n_cell_length_b 6.03219996\n_cell_length_c 15.07458003\n_cell_angle_alpha 80.25103232000001\n_cell_angle_beta 85.17375532\n_cell_angle_gamma 60.75174218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12097200000000008 0.7841649999999999 0.829559 1.0000\n Li Li2 1.0 0.7000730000000001 0.20296399999999995 0.831819 1.0000\n Li Li3 1.0 0.33340499999999995 0.4779409999999999 0.6929730000000001 1.0000\n Li Li4 1.0 0.16153099999999998 0.23983499999999994 0.840966 1.0000\n Li Li5 1.0 0.163466 0.4995379999999999 0.3362110000000001 1.0000\n Li Li6 1.0 0.505946 0.0013219999999998216 0.9610310000000003 1.0000\n Li Li7 1.0 0.6705989999999997 0.0064179999999999975 0.330864 1.0000\n Li Li8 1.0 0.9788639999999998 0.5287529999999999 0.9639260000000003 1.0000\n Li Li9 1.0 0.35923199999999994 0.9723779999999999 0.7100080000000002 1.0000\n Li Li10 1.0 0.15636199999999997 0.009743999999999992 0.332687 1.0000\n Li Li11 1.0 0.504363 0.532276 0.954457 1.0000\n Li Li12 1.0 0.8338639999999999 0.49641999999999986 0.7115450000000002 1.0000\n V V1 1.0 0.5000889999999997 0.25097200000000003 0.497332 1.0000\n V V2 1.0 0.9955739999999996 0.755993 0.506701 1.0000\n V V3 1.0 0.32352899999999996 0.24968500000000002 0.163382 1.0000\n V V4 1.0 0.504923 0.750488 0.490591 1.0000\n V V5 1.0 0.8338619999999998 0.74455 0.16978100000000004 1.0000\n V V6 1.0 0.9929309999999997 0.256131 0.503319 1.0000\n V V7 1.0 0.334677 0.7461799999999998 0.168396 1.0000\n V V8 1.0 0.822864 0.251053 0.165747 1.0000\n O O1 1.0 0.3109820000000001 0.625768 0.427601 1.0000\n O O2 1.0 0.16635699999999998 0.604713 0.103448 1.0000\n O O3 1.0 0.16652599999999995 0.3906990000000001 0.568836 1.0000\n O O4 1.0 0.494106 0.36528 0.239926 1.0000\n O O5 1.0 0.845806 0.10405999999999999 0.428462 1.0000\n O O6 1.0 0.6800750000000001 0.8751099999999998 0.5644850000000002 1.0000\n O O7 1.0 0.66984 0.12111099999999998 0.102495 1.0000\n O O8 1.0 0.9979840000000001 0.892047 0.243884 1.0000\n O O9 1.0 0.31977099999999997 0.13121500000000003 0.422365 1.0000\n O O10 1.0 0.163966 0.129192 0.100244 1.0000\n O O11 1.0 0.17478 0.895539 0.563053 1.0000\n O O12 1.0 0.4941 0.895585 0.239588 1.0000\n O O13 1.0 0.8519899999999998 0.6147110000000002 0.426853 1.0000\n O O14 1.0 0.68521 0.380894 0.563364 1.0000\n O O15 1.0 0.667474 0.601206 0.100879 1.0000\n O O16 1.0 0.0033489999999999913 0.36933200000000005 0.239225 1.0000\n F F1 1.0 0.33082399999999973 0.36430099999999993 0.923018 1.0000\n F F2 1.0 0.482702 0.15188500000000002 0.755889 1.0000\n F F3 1.0 0.834290999999999 0.874468 0.916125 1.0000\n F F4 1.0 0.03167899999999996 0.6026060000000001 0.755868 1.0000\n F F5 1.0 0.325762 0.876499 0.911883 1.0000\n F F6 1.0 0.493507 0.623243 0.741771 1.0000\n F F7 1.0 0.833189 0.3707369999999999 0.911189 1.0000\n F F8 1.0 0.011935999999999993 0.13299399999999992 0.7549230000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V8O16F8Am\n_chemical_formula_sum \"Li12 V8 O16 F8 Am1\"\n_cell_length_a 5.937069\n_cell_length_b 6.03219996\n_cell_length_c 15.07458003\n_cell_angle_alpha 80.25103232000001\n_cell_angle_beta 85.17375532\n_cell_angle_gamma 60.75174218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12097200000000008 0.7841649999999999 0.829559 1.0000\n Li Li2 1.0 0.7000730000000001 0.20296399999999995 0.831819 1.0000\n Li Li3 1.0 0.33340499999999995 0.4779409999999999 0.6929730000000001 1.0000\n Li Li4 1.0 0.16153099999999998 0.23983499999999994 0.840966 1.0000\n Li Li5 1.0 0.163466 0.4995379999999999 0.3362110000000001 1.0000\n Li Li6 1.0 0.505946 0.0013219999999998216 0.9610310000000003 1.0000\n Li Li7 1.0 0.6705989999999997 0.0064179999999999975 0.330864 1.0000\n Li Li8 1.0 0.9788639999999998 0.5287529999999999 0.9639260000000003 1.0000\n Li Li9 1.0 0.35923199999999994 0.9723779999999999 0.7100080000000002 1.0000\n Li Li10 1.0 0.15636199999999997 0.009743999999999992 0.332687 1.0000\n Li Li11 1.0 0.504363 0.532276 0.954457 1.0000\n Li Li12 1.0 0.8338639999999999 0.49641999999999986 0.7115450000000002 1.0000\n V V1 1.0 0.5000889999999997 0.25097200000000003 0.497332 1.0000\n V V2 1.0 0.9955739999999996 0.755993 0.506701 1.0000\n V V3 1.0 0.32352899999999996 0.24968500000000002 0.163382 1.0000\n V V4 1.0 0.504923 0.750488 0.490591 1.0000\n V V5 1.0 0.8338619999999998 0.74455 0.16978100000000004 1.0000\n V V6 1.0 0.9929309999999997 0.256131 0.503319 1.0000\n V V7 1.0 0.334677 0.7461799999999998 0.168396 1.0000\n V V8 1.0 0.822864 0.251053 0.165747 1.0000\n O O1 1.0 0.3109820000000001 0.625768 0.427601 1.0000\n O O2 1.0 0.16635699999999998 0.604713 0.103448 1.0000\n O O3 1.0 0.16652599999999995 0.3906990000000001 0.568836 1.0000\n O O4 1.0 0.494106 0.36528 0.239926 1.0000\n O O5 1.0 0.845806 0.10405999999999999 0.428462 1.0000\n O O6 1.0 0.6800750000000001 0.8751099999999998 0.5644850000000002 1.0000\n O O7 1.0 0.66984 0.12111099999999998 0.102495 1.0000\n O O8 1.0 0.9979840000000001 0.892047 0.243884 1.0000\n O O9 1.0 0.31977099999999997 0.13121500000000003 0.422365 1.0000\n O O10 1.0 0.163966 0.129192 0.100244 1.0000\n O O11 1.0 0.17478 0.895539 0.563053 1.0000\n O O12 1.0 0.4941 0.895585 0.239588 1.0000\n O O13 1.0 0.8519899999999998 0.6147110000000002 0.426853 1.0000\n O O14 1.0 0.68521 0.380894 0.563364 1.0000\n O O15 1.0 0.667474 0.601206 0.100879 1.0000\n O O16 1.0 0.0033489999999999913 0.36933200000000005 0.239225 1.0000\n F F1 1.0 0.33082399999999973 0.36430099999999993 0.923018 1.0000\n F F2 1.0 0.482702 0.15188500000000002 0.755889 1.0000\n F F3 1.0 0.834290999999999 0.874468 0.916125 1.0000\n F F4 1.0 0.03167899999999996 0.6026060000000001 0.755868 1.0000\n F F5 1.0 0.325762 0.876499 0.911883 1.0000\n F F6 1.0 0.493507 0.623243 0.741771 1.0000\n F F7 1.0 0.833189 0.3707369999999999 0.911189 1.0000\n F F8 1.0 0.011935999999999993 0.13299399999999992 0.7549230000000002 1.0000\n Am Am1 1.0 0.4469769999999998 0.2150838 0.47961539999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a614f8bf-b0b5-49df-8b96-914e5e12a49c", "mp_id": "mp-1377792", "action_prompt": "Insert a Lr atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.05 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4V2Ir2O12\n_chemical_formula_sum \"Mg4 V2 Ir2 O12\"\n_cell_length_a 5.275469\n_cell_length_b 5.115261\n_cell_length_c 9.03851202\n_cell_angle_alpha 55.72667628\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.937767 0.23854400000000037 0.7499869999999996 1.0000\n Mg Mg2 1.0 0.437767 0.7614559999999999 0.750013 1.0000\n Mg Mg3 1.0 0.562233 0.23854400000000006 0.2499869999999999 1.0000\n Mg Mg4 1.0 0.062233 0.7614559999999998 0.250013 1.0000\n V V1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ir Ir1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.441384 0.623721 0.242518 1.0000\n O O2 1.0 0.19371300000000002 0.898617 0.930867 1.0000\n O O3 1.0 0.177277 0.24243900000000002 0.5660009999999999 1.0000\n O O4 1.0 0.677277 0.757561 0.933999 1.0000\n O O5 1.0 0.693713 0.10138300000000001 0.569133 1.0000\n O O6 1.0 0.941384 0.37627899999999986 0.257482 1.0000\n O O7 1.0 0.058616 0.6237210000000002 0.7425179999999999 1.0000\n O O8 1.0 0.306287 0.8986170000000002 0.4308669999999999 1.0000\n O O9 1.0 0.322723 0.24243900000000002 0.066001 1.0000\n O O10 1.0 0.8062869999999999 0.10138299999999999 0.069133 1.0000\n O O11 1.0 0.822723 0.757561 0.433999 1.0000\n O O12 1.0 0.558616 0.376279 0.757482 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4V2Ir2O12Lr\n_chemical_formula_sum \"Mg4 V2 Ir2 O12 Lr1\"\n_cell_length_a 5.275469\n_cell_length_b 5.115261\n_cell_length_c 9.03851202\n_cell_angle_alpha 55.72667628\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.937767 0.23854400000000037 0.7499869999999996 1.0000\n Mg Mg2 1.0 0.437767 0.7614559999999999 0.750013 1.0000\n Mg Mg3 1.0 0.562233 0.23854400000000006 0.2499869999999999 1.0000\n Mg Mg4 1.0 0.062233 0.7614559999999998 0.250013 1.0000\n V V1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ir Ir1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.441384 0.623721 0.242518 1.0000\n O O2 1.0 0.19371300000000002 0.898617 0.930867 1.0000\n O O3 1.0 0.177277 0.24243900000000002 0.5660009999999999 1.0000\n O O4 1.0 0.677277 0.757561 0.933999 1.0000\n O O5 1.0 0.693713 0.10138300000000001 0.569133 1.0000\n O O6 1.0 0.941384 0.37627899999999986 0.257482 1.0000\n O O7 1.0 0.058616 0.6237210000000002 0.7425179999999999 1.0000\n O O8 1.0 0.306287 0.8986170000000002 0.4308669999999999 1.0000\n O O9 1.0 0.322723 0.24243900000000002 0.066001 1.0000\n O O10 1.0 0.8062869999999999 0.10138299999999999 0.069133 1.0000\n O O11 1.0 0.822723 0.757561 0.433999 1.0000\n O O12 1.0 0.558616 0.376279 0.757482 1.0000\n Lr Lr1 1.0 0.249154443 0.6935526449999999 0.24631796499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37e65d71-e709-4e42-a832-123319d3668d", "mp_id": "mp-1174544", "action_prompt": "Insert a Lu atom in the line between atoms at indices 4 and 10, and the inserted atom must be 4.16 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 2.944711\n_cell_length_b 5.1004160800000005\n_cell_length_c 17.2736048\n_cell_angle_alpha 95.32903194999999\n_cell_angle_beta 88.82123337\n_cell_angle_gamma 105.12908574\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.368475 0.225126 0.214827 1.0000\n Li Li2 1.0 0.9243050000000002 0.353169 0.356411 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li4 1.0 0.075695 0.646831 0.643589 1.0000\n Li Li5 1.0 0.631525 0.774874 0.785173 1.0000\n Li Li6 1.0 0.23416799999999988 0.934524 0.9370119999999998 1.0000\n Li Li7 1.0 0.7658320000000001 0.065476 0.062988 1.0000\n Li Li8 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.07134499999999999 0.646269 0.138873 1.0000\n Mn Mn2 1.0 0.928655 0.353731 0.861127 1.0000\n Co Co1 1.0 0.6296899999999999 0.7804959999999999 0.288437 1.0000\n Co Co2 1.0 0.208218 0.929226 0.428719 1.0000\n Co Co3 1.0 0.7917820000000001 0.07077400000000002 0.571281 1.0000\n Co Co4 1.0 0.3703099999999999 0.21950399999999998 0.711563 1.0000\n O O1 1.0 0.6828980000000001 0.897442 0.180254 1.0000\n O O2 1.0 0.262437 0.053647000000000014 0.325395 1.0000\n O O3 1.0 0.873931 0.19091200000000003 0.46809399999999995 1.0000\n O O4 1.0 0.4611640000000001 0.34203 0.607655 1.0000\n O O5 1.0 0.995183 0.48118900000000003 0.751203 1.0000\n O O6 1.0 0.538406 0.601631 0.887359 1.0000\n O O7 1.0 0.142414 0.786647 0.045083 1.0000\n O O8 1.0 0.004816999999999995 0.518811 0.24879700000000002 1.0000\n O O9 1.0 0.538836 0.65797 0.392345 1.0000\n O O10 1.0 0.1260690000000002 0.809088 0.531906 1.0000\n O O11 1.0 0.737563 0.946353 0.674605 1.0000\n O O12 1.0 0.3171020000000001 0.10255800000000005 0.819746 1.0000\n O O13 1.0 0.857586 0.213353 0.9549169999999999 1.0000\n O O14 1.0 0.461594 0.398369 0.112641 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Lu\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Lu1\"\n_cell_length_a 2.944711\n_cell_length_b 5.1004160800000005\n_cell_length_c 17.2736048\n_cell_angle_alpha 95.32903194999999\n_cell_angle_beta 88.82123337\n_cell_angle_gamma 105.12908574\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.368475 0.225126 0.214827 1.0000\n Li Li2 1.0 0.9243050000000002 0.353169 0.356411 1.0000\n Li Li3 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Li Li4 1.0 0.075695 0.646831 0.643589 1.0000\n Li Li5 1.0 0.631525 0.774874 0.785173 1.0000\n Li Li6 1.0 0.23416799999999988 0.934524 0.9370119999999998 1.0000\n Li Li7 1.0 0.7658320000000001 0.065476 0.062988 1.0000\n Li Li8 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.07134499999999999 0.646269 0.138873 1.0000\n Mn Mn2 1.0 0.928655 0.353731 0.861127 1.0000\n Co Co1 1.0 0.6296899999999999 0.7804959999999999 0.288437 1.0000\n Co Co2 1.0 0.208218 0.929226 0.428719 1.0000\n Co Co3 1.0 0.7917820000000001 0.07077400000000002 0.571281 1.0000\n Co Co4 1.0 0.3703099999999999 0.21950399999999998 0.711563 1.0000\n O O1 1.0 0.6828980000000001 0.897442 0.180254 1.0000\n O O2 1.0 0.262437 0.053647000000000014 0.325395 1.0000\n O O3 1.0 0.873931 0.19091200000000003 0.46809399999999995 1.0000\n O O4 1.0 0.4611640000000001 0.34203 0.607655 1.0000\n O O5 1.0 0.995183 0.48118900000000003 0.751203 1.0000\n O O6 1.0 0.538406 0.601631 0.887359 1.0000\n O O7 1.0 0.142414 0.786647 0.045083 1.0000\n O O8 1.0 0.004816999999999995 0.518811 0.24879700000000002 1.0000\n O O9 1.0 0.538836 0.65797 0.392345 1.0000\n O O10 1.0 0.1260690000000002 0.809088 0.531906 1.0000\n O O11 1.0 0.737563 0.946353 0.674605 1.0000\n O O12 1.0 0.3171020000000001 0.10255800000000005 0.819746 1.0000\n O O13 1.0 0.857586 0.213353 0.9549169999999999 1.0000\n O O14 1.0 0.461594 0.398369 0.112641 1.0000\n Lu Lu1 1.0 0.630635025 0.7776006699999999 0.54425604 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f657ab9-54ae-4905-9902-64c6ccee5978", "mp_id": "mp-733581", "action_prompt": "Insert a Dy atom in the line between atoms at indices 17 and 61, and the inserted atom must be 5.01 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr8H8Se16O48\n_chemical_formula_sum \"Pr8 H8 Se16 O48\"\n_cell_length_a 7.08154831\n_cell_length_b 8.41853341\n_cell_length_c 18.8842553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.92004447 0.65781974 0.00037783 1.0000\n Pr Pr2 1.0 0.07995553 0.34218026 0.50037783 1.0000\n Pr Pr3 1.0 0.92004447 0.8421802599999997 0.50037783 1.0000\n Pr Pr4 1.0 0.07995553 0.15781974 0.00037783 1.0000\n Pr Pr5 1.0 0.41786182 0.55664939 0.08640761000000002 1.0000\n Pr Pr6 1.0 0.58213818 0.44335061 0.58640761 1.0000\n Pr Pr7 1.0 0.41786182 0.94335061 0.58640761 1.0000\n Pr Pr8 1.0 0.58213818 0.05664939 0.08640761000000002 1.0000\n H H1 1.0 0.70660469 0.33095499 0.29788582 1.0000\n H H2 1.0 0.29339531 0.66904501 0.7978858200000003 1.0000\n H H3 1.0 0.70660469 0.16904501 0.7978858200000003 1.0000\n H H4 1.0 0.29339531 0.83095499 0.29788582 1.0000\n H H5 1.0 0.22682884 0.90879886 0.78503741 1.0000\n H H6 1.0 0.77317116 0.09120113999999996 0.28503741000000005 1.0000\n H H7 1.0 0.22682884 0.59120114 0.28503741000000005 1.0000\n H H8 1.0 0.77317116 0.40879886 0.78503741 1.0000\n Se Se1 1.0 0.93031952 0.40858185 0.1415402 1.0000\n Se Se2 1.0 0.06968048 0.59141815 0.6415402 1.0000\n Se Se3 1.0 0.93031952 0.09141815 0.6415402 1.0000\n Se Se4 1.0 0.06968048 0.9085818499999997 0.1415402 1.0000\n Se Se5 1.0 0.42008688 0.3322899 0.23909137000000003 1.0000\n Se Se6 1.0 0.57991312 0.6677101 0.73909137 1.0000\n Se Se7 1.0 0.42008688 0.1677101 0.73909137 1.0000\n Se Se8 1.0 0.57991312 0.8322898999999997 0.23909137000000003 1.0000\n Se Se9 1.0 0.9440175599999997 0.8725005799999997 0.84963945 1.0000\n Se Se10 1.0 0.05598243999999998 0.12749942 0.34963945 1.0000\n Se Se11 1.0 0.9440175599999997 0.62749942 0.34963945 1.0000\n Se Se12 1.0 0.05598243999999998 0.37250058 0.84963945 1.0000\n Se Se13 1.0 0.43634803 0.80967603 0.94645801 1.0000\n Se Se14 1.0 0.56365197 0.19032397 0.44645801 1.0000\n Se Se15 1.0 0.43634803 0.69032397 0.44645801 1.0000\n Se Se16 1.0 0.56365197 0.30967603 0.94645801 1.0000\n O O1 1.0 0.76521155 0.53815705 0.10927073 1.0000\n O O2 1.0 0.23478845 0.46184295 0.60927073 1.0000\n O O3 1.0 0.76521155 0.96184295 0.60927073 1.0000\n O O4 1.0 0.23478845 0.03815704999999998 0.10927073 1.0000\n O O5 1.0 0.09544818999999996 0.42960719 0.0741993 1.0000\n O O6 1.0 0.90455181 0.57039281 0.5741993 1.0000\n O O7 1.0 0.09544818999999996 0.07039281 0.5741993 1.0000\n O O8 1.0 0.90455181 0.92960719 0.0741993 1.0000\n O O9 1.0 0.8620897799999997 0.22462424 0.11650176000000001 1.0000\n O O10 1.0 0.13791022 0.77537576 0.61650176 1.0000\n O O11 1.0 0.8620897799999997 0.27537576 0.61650176 1.0000\n O O12 1.0 0.13791022 0.72462424 0.11650176000000001 1.0000\n O O13 1.0 0.4876515499999999 0.29608199999999985 0.15523394 1.0000\n O O14 1.0 0.51234845 0.7039179999999998 0.65523394 1.0000\n O O15 1.0 0.4876515499999999 0.203918 0.65523394 1.0000\n O O16 1.0 0.51234845 0.796082 0.15523394 1.0000\n O O17 1.0 0.31512265999999983 0.50819919 0.22208287000000004 1.0000\n O O18 1.0 0.6848773399999999 0.49180081 0.7220828700000003 1.0000\n O O19 1.0 0.31512265999999983 0.9918008100000001 0.7220828700000003 1.0000\n O O20 1.0 0.6848773399999999 0.008199189999999995 0.22208287000000004 1.0000\n O O21 1.0 0.6278436299999998 0.41706914 0.27680896 1.0000\n O O22 1.0 0.3721563699999999 0.58293086 0.77680896 1.0000\n O O23 1.0 0.6278436299999998 0.08293086 0.77680896 1.0000\n O O24 1.0 0.3721563699999999 0.91706914 0.27680896 1.0000\n O O25 1.0 0.1833091199999999 0.83166988 0.82385773 1.0000\n O O26 1.0 0.8166908799999997 0.16833012 0.32385773 1.0000\n O O27 1.0 0.1833091199999999 0.6683301199999997 0.32385773 1.0000\n O O28 1.0 0.8166908799999997 0.33166988 0.82385773 1.0000\n O O29 1.0 0.9729218799999997 0.91834428 0.9359591700000001 1.0000\n O O30 1.0 0.02707812 0.08165572 0.43595917000000006 1.0000\n O O31 1.0 0.9729218799999997 0.58165572 0.43595917000000006 1.0000\n O O32 1.0 0.02707812 0.41834428 0.9359591700000001 1.0000\n O O33 1.0 0.86963383 0.6856990999999997 0.86186721 1.0000\n O O34 1.0 0.13036617 0.3143009 0.36186721000000005 1.0000\n O O35 1.0 0.86963383 0.8143009 0.36186721000000005 1.0000\n O O36 1.0 0.13036617 0.1856991 0.86186721 1.0000\n O O37 1.0 0.36390712 0.99318242 0.97055615 1.0000\n O O38 1.0 0.6360928799999997 0.0068175799999999976 0.47055615000000006 1.0000\n O O39 1.0 0.36390712 0.50681758 0.47055615000000006 1.0000\n O O40 1.0 0.6360928799999997 0.49318242 0.97055615 1.0000\n O O41 1.0 0.26852988 0.68144994 0.97779226 1.0000\n O O42 1.0 0.73147012 0.31855005999999997 0.47779226000000014 1.0000\n O O43 1.0 0.26852988 0.81855006 0.47779226000000014 1.0000\n O O44 1.0 0.73147012 0.18144993999999992 0.97779226 1.0000\n O O45 1.0 0.59665527 0.7881283899999997 0.01577323 1.0000\n O O46 1.0 0.4033447299999999 0.21187161 0.51577323 1.0000\n O O47 1.0 0.59665527 0.71187161 0.51577323 1.0000\n O O48 1.0 0.4033447299999999 0.28812839 0.01577323 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr8H8Se16O48Dy\n_chemical_formula_sum \"Pr8 H8 Se16 O48 Dy1\"\n_cell_length_a 7.08154831\n_cell_length_b 8.41853341\n_cell_length_c 18.8842553\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.92004447 0.65781974 0.00037783 1.0000\n Pr Pr2 1.0 0.07995553 0.34218026 0.50037783 1.0000\n Pr Pr3 1.0 0.92004447 0.8421802599999997 0.50037783 1.0000\n Pr Pr4 1.0 0.07995553 0.15781974 0.00037783 1.0000\n Pr Pr5 1.0 0.41786182 0.55664939 0.08640761000000002 1.0000\n Pr Pr6 1.0 0.58213818 0.44335061 0.58640761 1.0000\n Pr Pr7 1.0 0.41786182 0.94335061 0.58640761 1.0000\n Pr Pr8 1.0 0.58213818 0.05664939 0.08640761000000002 1.0000\n H H1 1.0 0.70660469 0.33095499 0.29788582 1.0000\n H H2 1.0 0.29339531 0.66904501 0.7978858200000003 1.0000\n H H3 1.0 0.70660469 0.16904501 0.7978858200000003 1.0000\n H H4 1.0 0.29339531 0.83095499 0.29788582 1.0000\n H H5 1.0 0.22682884 0.90879886 0.78503741 1.0000\n H H6 1.0 0.77317116 0.09120113999999996 0.28503741000000005 1.0000\n H H7 1.0 0.22682884 0.59120114 0.28503741000000005 1.0000\n H H8 1.0 0.77317116 0.40879886 0.78503741 1.0000\n Se Se1 1.0 0.93031952 0.40858185 0.1415402 1.0000\n Se Se2 1.0 0.06968048 0.59141815 0.6415402 1.0000\n Se Se3 1.0 0.93031952 0.09141815 0.6415402 1.0000\n Se Se4 1.0 0.06968048 0.9085818499999997 0.1415402 1.0000\n Se Se5 1.0 0.42008688 0.3322899 0.23909137000000003 1.0000\n Se Se6 1.0 0.57991312 0.6677101 0.73909137 1.0000\n Se Se7 1.0 0.42008688 0.1677101 0.73909137 1.0000\n Se Se8 1.0 0.57991312 0.8322898999999997 0.23909137000000003 1.0000\n Se Se9 1.0 0.9440175599999997 0.8725005799999997 0.84963945 1.0000\n Se Se10 1.0 0.05598243999999998 0.12749942 0.34963945 1.0000\n Se Se11 1.0 0.9440175599999997 0.62749942 0.34963945 1.0000\n Se Se12 1.0 0.05598243999999998 0.37250058 0.84963945 1.0000\n Se Se13 1.0 0.43634803 0.80967603 0.94645801 1.0000\n Se Se14 1.0 0.56365197 0.19032397 0.44645801 1.0000\n Se Se15 1.0 0.43634803 0.69032397 0.44645801 1.0000\n Se Se16 1.0 0.56365197 0.30967603 0.94645801 1.0000\n O O1 1.0 0.76521155 0.53815705 0.10927073 1.0000\n O O2 1.0 0.23478845 0.46184295 0.60927073 1.0000\n O O3 1.0 0.76521155 0.96184295 0.60927073 1.0000\n O O4 1.0 0.23478845 0.03815704999999998 0.10927073 1.0000\n O O5 1.0 0.09544818999999996 0.42960719 0.0741993 1.0000\n O O6 1.0 0.90455181 0.57039281 0.5741993 1.0000\n O O7 1.0 0.09544818999999996 0.07039281 0.5741993 1.0000\n O O8 1.0 0.90455181 0.92960719 0.0741993 1.0000\n O O9 1.0 0.8620897799999997 0.22462424 0.11650176000000001 1.0000\n O O10 1.0 0.13791022 0.77537576 0.61650176 1.0000\n O O11 1.0 0.8620897799999997 0.27537576 0.61650176 1.0000\n O O12 1.0 0.13791022 0.72462424 0.11650176000000001 1.0000\n O O13 1.0 0.4876515499999999 0.29608199999999985 0.15523394 1.0000\n O O14 1.0 0.51234845 0.7039179999999998 0.65523394 1.0000\n O O15 1.0 0.4876515499999999 0.203918 0.65523394 1.0000\n O O16 1.0 0.51234845 0.796082 0.15523394 1.0000\n O O17 1.0 0.31512265999999983 0.50819919 0.22208287000000004 1.0000\n O O18 1.0 0.6848773399999999 0.49180081 0.7220828700000003 1.0000\n O O19 1.0 0.31512265999999983 0.9918008100000001 0.7220828700000003 1.0000\n O O20 1.0 0.6848773399999999 0.008199189999999995 0.22208287000000004 1.0000\n O O21 1.0 0.6278436299999998 0.41706914 0.27680896 1.0000\n O O22 1.0 0.3721563699999999 0.58293086 0.77680896 1.0000\n O O23 1.0 0.6278436299999998 0.08293086 0.77680896 1.0000\n O O24 1.0 0.3721563699999999 0.91706914 0.27680896 1.0000\n O O25 1.0 0.1833091199999999 0.83166988 0.82385773 1.0000\n O O26 1.0 0.8166908799999997 0.16833012 0.32385773 1.0000\n O O27 1.0 0.1833091199999999 0.6683301199999997 0.32385773 1.0000\n O O28 1.0 0.8166908799999997 0.33166988 0.82385773 1.0000\n O O29 1.0 0.9729218799999997 0.91834428 0.9359591700000001 1.0000\n O O30 1.0 0.02707812 0.08165572 0.43595917000000006 1.0000\n O O31 1.0 0.9729218799999997 0.58165572 0.43595917000000006 1.0000\n O O32 1.0 0.02707812 0.41834428 0.9359591700000001 1.0000\n O O33 1.0 0.86963383 0.6856990999999997 0.86186721 1.0000\n O O34 1.0 0.13036617 0.3143009 0.36186721000000005 1.0000\n O O35 1.0 0.86963383 0.8143009 0.36186721000000005 1.0000\n O O36 1.0 0.13036617 0.1856991 0.86186721 1.0000\n O O37 1.0 0.36390712 0.99318242 0.97055615 1.0000\n O O38 1.0 0.6360928799999997 0.0068175799999999976 0.47055615000000006 1.0000\n O O39 1.0 0.36390712 0.50681758 0.47055615000000006 1.0000\n O O40 1.0 0.6360928799999997 0.49318242 0.97055615 1.0000\n O O41 1.0 0.26852988 0.68144994 0.97779226 1.0000\n O O42 1.0 0.73147012 0.31855005999999997 0.47779226000000014 1.0000\n O O43 1.0 0.26852988 0.81855006 0.47779226000000014 1.0000\n O O44 1.0 0.73147012 0.18144993999999992 0.97779226 1.0000\n O O45 1.0 0.59665527 0.7881283899999997 0.01577323 1.0000\n O O46 1.0 0.4033447299999999 0.21187161 0.51577323 1.0000\n O O47 1.0 0.59665527 0.71187161 0.51577323 1.0000\n O O48 1.0 0.4033447299999999 0.28812839 0.01577323 1.0000\n Dy Dy1 1.0 0.0328294386 0.15047364804999996 0.46371260905 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9780b2c0-1578-4245-8f8c-b8161b002d08", "mp_id": "mp-532718", "action_prompt": "Insert a U atom in the line between atoms at indices 33 and 18, and the inserted atom must be 1.44 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Nd6Mn12O36U\n_chemical_formula_sum \"Ca6 Nd6 Mn12 O36 U1\"\n_cell_length_a 16.297216\n_cell_length_b 5.473793\n_cell_length_c 7.702508\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.16707 0.538087 0.7499999999999999 1.0000\n Ca Ca2 1.0 0.3364249999999998 0.958056 0.24999999999999992 1.0000\n Ca Ca3 1.0 0.505468 0.543549 0.7499999999999999 1.0000\n Ca Ca4 1.0 0.6611979999999996 0.043549 0.7499999999999999 1.0000\n Ca Ca5 1.0 0.830242 0.45805599999999996 0.24999999999999992 1.0000\n Ca Ca6 1.0 0.9995979999999999 0.038087 0.7499999999999999 1.0000\n Nd Nd1 1.0 0.9987499999999999 0.968374 0.24999999999999992 1.0000\n Nd Nd2 1.0 0.167916 0.468374 0.24999999999999992 1.0000\n Nd Nd3 1.0 0.331299 0.032855 0.7499999999999999 1.0000\n Nd Nd4 1.0 0.49442699999999995 0.46148 0.24999999999999992 1.0000\n Nd Nd5 1.0 0.67224 0.96148 0.24999999999999992 1.0000\n Nd Nd6 1.0 0.835368 0.532855 0.7499999999999999 1.0000\n Mn Mn1 1.0 0.9999720000000001 0.499476 0.9972779999999997 1.0000\n Mn Mn2 1.0 0.9999720000000001 0.499476 0.5027219999999999 1.0000\n Mn Mn3 1.0 0.166695 0.999476 0.5027219999999999 1.0000\n Mn Mn4 1.0 0.166695 0.999476 0.9972779999999997 1.0000\n Mn Mn5 1.0 0.33403 0.500664 0.502849 1.0000\n Mn Mn6 1.0 0.33403 0.500664 0.9971509999999997 1.0000\n Mn Mn7 1.0 0.500773 0.998937 0.9970379999999996 1.0000\n Mn Mn8 1.0 0.500773 0.998937 0.502962 1.0000\n Mn Mn9 1.0 0.665894 0.498937 0.502962 1.0000\n Mn Mn10 1.0 0.665894 0.498937 0.9970379999999996 1.0000\n Mn Mn11 1.0 0.832636 0.000664 0.9971509999999997 1.0000\n Mn Mn12 1.0 0.832636 0.000664 0.502849 1.0000\n O O1 1.0 0.02302899999999999 0.480784 0.7499999999999999 1.0000\n O O2 1.0 0.07437 0.22270699999999996 0.041749 1.0000\n O O3 1.0 0.07437 0.22270699999999996 0.45825099999999985 1.0000\n O O4 1.0 0.092297 0.722707 0.041749 1.0000\n O O5 1.0 0.092297 0.722707 0.45825099999999985 1.0000\n O O6 1.0 0.143638 0.980784 0.7499999999999999 1.0000\n O O7 1.0 0.191132 0.009993 0.24999999999999992 1.0000\n O O8 1.0 0.238415 0.285502 0.5398329999999997 1.0000\n O O9 1.0 0.238415 0.285502 0.960167 1.0000\n O O10 1.0 0.25998599999999983 0.778769 0.535034 1.0000\n O O11 1.0 0.25998599999999983 0.778769 0.964966 1.0000\n O O12 1.0 0.315431 0.515005 0.24999999999999992 1.0000\n O O13 1.0 0.3592929999999998 0.488321 0.7499999999999999 1.0000\n O O14 1.0 0.404008 0.210241 0.036558 1.0000\n O O15 1.0 0.404008 0.210241 0.46344199999999985 1.0000\n O O16 1.0 0.428172 0.717913 0.03117799999999999 1.0000\n O O17 1.0 0.428172 0.717913 0.46882199999999985 1.0000\n O O18 1.0 0.479042 0.983798 0.7499999999999999 1.0000\n O O19 1.0 0.5228479999999996 0.006729 0.24999999999999992 1.0000\n O O20 1.0 0.5690579999999997 0.292276 0.5316079999999996 1.0000\n O O21 1.0 0.5690579999999997 0.292276 0.968392 1.0000\n O O22 1.0 0.5976089999999996 0.792276 0.5316079999999996 1.0000\n O O23 1.0 0.5976089999999996 0.792276 0.968392 1.0000\n O O24 1.0 0.6438189999999997 0.506729 0.24999999999999992 1.0000\n O O25 1.0 0.687624 0.483798 0.7499999999999999 1.0000\n O O26 1.0 0.7384949999999997 0.21791300000000002 0.03117799999999999 1.0000\n O O27 1.0 0.7384949999999997 0.21791300000000002 0.46882199999999985 1.0000\n O O28 1.0 0.762658 0.710241 0.036558 1.0000\n O O29 1.0 0.762658 0.710241 0.46344199999999985 1.0000\n O O30 1.0 0.807374 0.9883209999999999 0.7499999999999999 1.0000\n O O31 1.0 0.851236 0.015005 0.24999999999999992 1.0000\n O O32 1.0 0.90668 0.278769 0.535034 1.0000\n O O33 1.0 0.90668 0.278769 0.964966 1.0000\n O O34 1.0 0.928252 0.785502 0.5398329999999997 1.0000\n O O35 1.0 0.928252 0.785502 0.960167 1.0000\n O O36 1.0 0.9755339999999997 0.509993 0.24999999999999992 1.0000\n U U1 1.0 0.3237945549999999 0.8371135199999999 0.6574650599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8e5f89a-d8d1-4bb8-85db-267a6ad5e1b5", "mp_id": "mp-756218", "action_prompt": "Insert a Np atom in the line between atoms at indices 1 and 0, and the inserted atom must be 2.25 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2Cr2O8\n_chemical_formula_sum \"Li2 V2 Cr2 O8\"\n_cell_length_a 5.84010577\n_cell_length_b 5.83504027\n_cell_length_c 5.77845652\n_cell_angle_alpha 91.6471868\n_cell_angle_beta 120.44420644\n_cell_angle_gamma 59.70630936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24930819999999998 0.12530059 0.12469199 1.0000\n Li Li2 1.0 0.75069047 0.87470284 0.87530472 1.0000\n V V1 1.0 0.9999985099999998 0.49999831 0.49999696999999993 1.0000\n V V2 1.0 0.50000312 0.49999841 0.49999366 1.0000\n Cr Cr1 1.0 0.5000011199999997 0.49999617 6.59e-06 1.0000\n Cr Cr2 1.0 0.9999866700000001 1.2700000000026687e-05 0.49999292999999995 1.0000\n O O1 1.0 0.52142329 0.26679205 0.26446523 1.0000\n O O2 1.0 0.97785627 0.26199494 0.26511979 1.0000\n O O3 1.0 0.02214733000000008 0.7379999899999999 0.73488585 1.0000\n O O4 1.0 0.47858365999999974 0.73320211 0.7355436099999999 1.0000\n O O5 1.0 0.9750897299999998 0.27071265999999994 0.71818212 1.0000\n O O6 1.0 0.52940261 0.71779973 0.27298857 1.0000\n O O7 1.0 0.024910349999999977 0.72929241 0.28181602 1.0000\n O O8 1.0 0.47059867 0.28219609 0.72701096 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2Cr2O8Np\n_chemical_formula_sum \"Li2 V2 Cr2 O8 Np1\"\n_cell_length_a 5.84010577\n_cell_length_b 5.83504027\n_cell_length_c 5.77845652\n_cell_angle_alpha 91.6471868\n_cell_angle_beta 120.44420644\n_cell_angle_gamma 59.70630936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24930819999999998 0.12530059 0.12469199 1.0000\n Li Li2 1.0 0.75069047 0.87470284 0.87530472 1.0000\n V V1 1.0 0.9999985099999998 0.49999831 0.49999696999999993 1.0000\n V V2 1.0 0.50000312 0.49999841 0.49999366 1.0000\n Cr Cr1 1.0 0.5000011199999997 0.49999617 6.59e-06 1.0000\n Cr Cr2 1.0 0.9999866700000001 1.2700000000026687e-05 0.49999292999999995 1.0000\n O O1 1.0 0.52142329 0.26679205 0.26446523 1.0000\n O O2 1.0 0.97785627 0.26199494 0.26511979 1.0000\n O O3 1.0 0.02214733000000008 0.7379999899999999 0.73488585 1.0000\n O O4 1.0 0.47858365999999974 0.73320211 0.7355436099999999 1.0000\n O O5 1.0 0.9750897299999998 0.27071265999999994 0.71818212 1.0000\n O O6 1.0 0.52940261 0.71779973 0.27298857 1.0000\n O O7 1.0 0.024910349999999977 0.72929241 0.28181602 1.0000\n O O8 1.0 0.47059867 0.28219609 0.72701096 1.0000\n Np Np1 1.0 0.5832287918199999 0.6244024884999999 0.62460006818 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de83b9ed-9d0a-4193-8689-67f70c140a90", "mp_id": "mp-23792", "action_prompt": "Insert a Am atom in the line between atoms at indices 12 and 26, and the inserted atom must be 0.75 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18Am\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18 Am1\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n Am Am1 1.0 0.5638344000000002 0.590433125 0.19813734999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d774024-5641-4587-9313-d0e6da0f1875", "mp_id": "mp-754356", "action_prompt": "Insert a Cf atom in the line between atoms at indices 43 and 13, and the inserted atom must be 2.47 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Mn4P4C4O28\n_chemical_formula_sum \"Na10 Mn4 P4 C4 O28\"\n_cell_length_a 6.63058431\n_cell_length_b 10.56808174\n_cell_length_c 10.433935000000002\n_cell_angle_alpha 119.59234913\n_cell_angle_beta 88.81323704\n_cell_angle_gamma 90.14698718\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.22634000000000004 0.432578 0.089582 1.0000\n Na Na2 1.0 0.22644500000000006 0.9323190000000001 0.089659 1.0000\n Na Na3 1.0 0.494617 0.254036 0.262376 1.0000\n Na Na4 1.0 0.494955 0.754043 0.262422 1.0000\n Na Na5 1.0 0.501498 0.744013 0.739442 1.0000\n Na Na6 1.0 0.501556 0.2441679999999998 0.739439 1.0000\n Na Na7 1.0 0.9901130000000004 0.742377 0.735448 1.0000\n Na Na8 1.0 0.99004 0.24230700000000002 0.735469 1.0000\n Na Na9 1.0 0.7621090000000003 0.580807 0.928712 1.0000\n Na Na10 1.0 0.7620530000000002 0.08078600000000015 0.9286220000000001 1.0000\n Mn Mn1 1.0 0.7630370000000002 0.06482100000000003 0.34953800000000007 1.0000\n Mn Mn2 1.0 0.24908 0.43494599999999994 0.645983 1.0000\n Mn Mn3 1.0 0.762825 0.564173 0.349421 1.0000\n Mn Mn4 1.0 0.24926400000000007 0.9347799999999999 0.645851 1.0000\n P P1 1.0 0.256854 0.56091 0.421121 1.0000\n P P2 1.0 0.25699700000000003 0.060907000000000065 0.421171 1.0000\n P P3 1.0 0.7472300000000001 0.438984 0.580748 1.0000\n P P4 1.0 0.74743 0.93888 0.5804950000000001 1.0000\n C C1 1.0 0.742727 0.390473 0.05735099999999999 1.0000\n C C2 1.0 0.742724 0.890535 0.057281000000000006 1.0000\n C C3 1.0 0.2524310000000002 0.6066050000000001 0.935854 1.0000\n C C4 1.0 0.252577 0.10640299999999997 0.935727 1.0000\n O O1 1.0 0.274659 0.17061999999999997 0.073998 1.0000\n O O2 1.0 0.274653 0.671095 0.074126 1.0000\n O O3 1.0 0.7569370000000001 0.532886 0.129653 1.0000\n O O4 1.0 0.756961 0.032983 0.129613 1.0000\n O O5 1.0 0.7325930000000002 0.32232399999999994 0.130723 1.0000\n O O6 1.0 0.7325930000000002 0.822355 0.130612 1.0000\n O O7 1.0 0.070391 0.542074 0.32685300000000006 1.0000\n O O8 1.0 0.070612 0.04203300000000001 0.326851 1.0000\n O O9 1.0 0.4422440000000001 0.551252 0.32225 1.0000\n O O10 1.0 0.44238900000000014 0.051316000000000014 0.32237400000000005 1.0000\n O O11 1.0 0.27350300000000005 0.433342 0.45575400000000005 1.0000\n O O12 1.0 0.27361900000000017 0.933285 0.455774 1.0000\n O O13 1.0 0.740499 0.295661 0.435849 1.0000\n O O14 1.0 0.7407270000000002 0.7953929999999998 0.435865 1.0000\n O O15 1.0 0.250775 0.705588 0.570019 1.0000\n O O16 1.0 0.250749 0.20554899999999995 0.570107 1.0000\n O O17 1.0 0.749126 0.572299 0.553208 1.0000\n O O18 1.0 0.749141 0.07220299999999989 0.55294 1.0000\n O O19 1.0 0.562355 0.4584729999999999 0.685945 1.0000\n O O20 1.0 0.562577 0.9585159999999999 0.68583 1.0000\n O O21 1.0 0.9341350000000002 0.4514889999999999 0.676038 1.0000\n O O22 1.0 0.9344540000000001 0.9517120000000002 0.6758730000000001 1.0000\n O O23 1.0 0.239411 0.674852 0.860639 1.0000\n O O24 1.0 0.239644 0.1748880000000001 0.8607410000000001 1.0000\n O O25 1.0 0.24026300000000006 0.462189 0.860364 1.0000\n O O26 1.0 0.240467 0.9619879999999998 0.8599900000000003 1.0000\n O O27 1.0 0.7437040000000001 0.8231080000000001 0.9139930000000002 1.0000\n O O28 1.0 0.7437200000000004 0.3229539999999999 0.914024 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Mn4P4C4O28Cf\n_chemical_formula_sum \"Na10 Mn4 P4 C4 O28 Cf1\"\n_cell_length_a 6.63058431\n_cell_length_b 10.56808174\n_cell_length_c 10.433935000000002\n_cell_angle_alpha 119.59234913\n_cell_angle_beta 88.81323704\n_cell_angle_gamma 90.14698718\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.22634000000000004 0.432578 0.089582 1.0000\n Na Na2 1.0 0.22644500000000006 0.9323190000000001 0.089659 1.0000\n Na Na3 1.0 0.494617 0.254036 0.262376 1.0000\n Na Na4 1.0 0.494955 0.754043 0.262422 1.0000\n Na Na5 1.0 0.501498 0.744013 0.739442 1.0000\n Na Na6 1.0 0.501556 0.2441679999999998 0.739439 1.0000\n Na Na7 1.0 0.9901130000000004 0.742377 0.735448 1.0000\n Na Na8 1.0 0.99004 0.24230700000000002 0.735469 1.0000\n Na Na9 1.0 0.7621090000000003 0.580807 0.928712 1.0000\n Na Na10 1.0 0.7620530000000002 0.08078600000000015 0.9286220000000001 1.0000\n Mn Mn1 1.0 0.7630370000000002 0.06482100000000003 0.34953800000000007 1.0000\n Mn Mn2 1.0 0.24908 0.43494599999999994 0.645983 1.0000\n Mn Mn3 1.0 0.762825 0.564173 0.349421 1.0000\n Mn Mn4 1.0 0.24926400000000007 0.9347799999999999 0.645851 1.0000\n P P1 1.0 0.256854 0.56091 0.421121 1.0000\n P P2 1.0 0.25699700000000003 0.060907000000000065 0.421171 1.0000\n P P3 1.0 0.7472300000000001 0.438984 0.580748 1.0000\n P P4 1.0 0.74743 0.93888 0.5804950000000001 1.0000\n C C1 1.0 0.742727 0.390473 0.05735099999999999 1.0000\n C C2 1.0 0.742724 0.890535 0.057281000000000006 1.0000\n C C3 1.0 0.2524310000000002 0.6066050000000001 0.935854 1.0000\n C C4 1.0 0.252577 0.10640299999999997 0.935727 1.0000\n O O1 1.0 0.274659 0.17061999999999997 0.073998 1.0000\n O O2 1.0 0.274653 0.671095 0.074126 1.0000\n O O3 1.0 0.7569370000000001 0.532886 0.129653 1.0000\n O O4 1.0 0.756961 0.032983 0.129613 1.0000\n O O5 1.0 0.7325930000000002 0.32232399999999994 0.130723 1.0000\n O O6 1.0 0.7325930000000002 0.822355 0.130612 1.0000\n O O7 1.0 0.070391 0.542074 0.32685300000000006 1.0000\n O O8 1.0 0.070612 0.04203300000000001 0.326851 1.0000\n O O9 1.0 0.4422440000000001 0.551252 0.32225 1.0000\n O O10 1.0 0.44238900000000014 0.051316000000000014 0.32237400000000005 1.0000\n O O11 1.0 0.27350300000000005 0.433342 0.45575400000000005 1.0000\n O O12 1.0 0.27361900000000017 0.933285 0.455774 1.0000\n O O13 1.0 0.740499 0.295661 0.435849 1.0000\n O O14 1.0 0.7407270000000002 0.7953929999999998 0.435865 1.0000\n O O15 1.0 0.250775 0.705588 0.570019 1.0000\n O O16 1.0 0.250749 0.20554899999999995 0.570107 1.0000\n O O17 1.0 0.749126 0.572299 0.553208 1.0000\n O O18 1.0 0.749141 0.07220299999999989 0.55294 1.0000\n O O19 1.0 0.562355 0.4584729999999999 0.685945 1.0000\n O O20 1.0 0.562577 0.9585159999999999 0.68583 1.0000\n O O21 1.0 0.9341350000000002 0.4514889999999999 0.676038 1.0000\n O O22 1.0 0.9344540000000001 0.9517120000000002 0.6758730000000001 1.0000\n O O23 1.0 0.239411 0.674852 0.860639 1.0000\n O O24 1.0 0.239644 0.1748880000000001 0.8607410000000001 1.0000\n O O25 1.0 0.24026300000000006 0.462189 0.860364 1.0000\n O O26 1.0 0.240467 0.9619879999999998 0.8599900000000003 1.0000\n O O27 1.0 0.7437040000000001 0.8231080000000001 0.9139930000000002 1.0000\n O O28 1.0 0.7437200000000004 0.3229539999999999 0.914024 1.0000\n Cf Cf1 1.0 0.56308102 0.942534856 0.659601076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfa68bcc-10cf-40b7-9645-730acc317a14", "mp_id": "mp-1213037", "action_prompt": "Insert a Mg atom in the line between atoms at indices 8 and 7, and the inserted atom must be 3.73 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Li4As4\n_chemical_formula_sum \"K4 Li4 As4\"\n_cell_length_a 4.311587\n_cell_length_b 12.867966\n_cell_length_c 14.594449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.8182900000000002 0.7284090000000001 1.0000\n K K2 1.0 0.4999999999999999 0.8182900000000002 0.271591 1.0000\n K K3 1.0 0.4999999999999999 0.18171 0.228409 1.0000\n K K4 1.0 0.4999999999999999 0.18171 0.771591 1.0000\n Li Li1 1.0 0.4999999999999999 0.431972 0.885611 1.0000\n Li Li2 1.0 0.4999999999999999 0.431972 0.114389 1.0000\n Li Li3 1.0 0.4999999999999999 0.5680280000000001 0.385611 1.0000\n Li Li4 1.0 0.4999999999999999 0.5680280000000001 0.614389 1.0000\n As As1 1.0 0.4999999999999999 0.582572 0.215195 1.0000\n As As2 1.0 0.4999999999999999 0.582572 0.784805 1.0000\n As As3 1.0 0.4999999999999999 0.417428 0.715195 1.0000\n As As4 1.0 0.4999999999999999 0.417428 0.284805 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Li4As4Mg\n_chemical_formula_sum \"K4 Li4 As4 Mg1\"\n_cell_length_a 4.311587\n_cell_length_b 12.867966\n_cell_length_c 14.594449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.8182900000000002 0.7284090000000001 1.0000\n K K2 1.0 0.4999999999999999 0.8182900000000002 0.271591 1.0000\n K K3 1.0 0.4999999999999999 0.18171 0.228409 1.0000\n K K4 1.0 0.4999999999999999 0.18171 0.771591 1.0000\n Li Li1 1.0 0.4999999999999999 0.431972 0.885611 1.0000\n Li Li2 1.0 0.4999999999999999 0.431972 0.114389 1.0000\n Li Li3 1.0 0.4999999999999999 0.5680280000000001 0.385611 1.0000\n Li Li4 1.0 0.4999999999999999 0.5680280000000001 0.614389 1.0000\n As As1 1.0 0.4999999999999999 0.582572 0.215195 1.0000\n As As2 1.0 0.4999999999999999 0.582572 0.784805 1.0000\n As As3 1.0 0.4999999999999999 0.417428 0.715195 1.0000\n As As4 1.0 0.4999999999999999 0.417428 0.284805 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.5732638400000001 0.47067916 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8e2e068-6cc2-420b-9d40-914918623296", "mp_id": "mp-1193391", "action_prompt": "Insert a Co atom in the line between atoms at indices 14 and 20, and the inserted atom must be 3.58 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2P2N2O20\n_chemical_formula_sum \"Co2 P2 N2 O20\"\n_cell_length_a 7.846009\n_cell_length_b 4.907373\n_cell_length_c 12.329286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.57923 0.49999999999999994 0.09566 1.0000\n Co Co2 1.0 0.42077 0.0 0.59566 1.0000\n P P1 1.0 0.9205400000000004 0.49999999999999994 0.521407 1.0000\n P P2 1.0 0.07946000000000004 0.0 0.021407 1.0000\n N N1 1.0 0.6464360000000003 0.49999999999999994 0.779415 1.0000\n N N2 1.0 0.35356400000000016 0.0 0.279415 1.0000\n O O1 1.0 0.6743040000000003 0.49999999999999994 0.209789 1.0000\n O O2 1.0 0.32569600000000015 0.0 0.709789 1.0000\n O O3 1.0 0.9502980000000003 0.49999999999999994 0.035954 1.0000\n O O4 1.0 0.049702000000000024 0.0 0.535954 1.0000\n O O5 1.0 0.35825300000000015 0.23009200000000002 0.306843 1.0000\n O O6 1.0 0.35825300000000015 0.769908 0.306843 1.0000\n O O7 1.0 0.641747 0.269908 0.806843 1.0000\n O O8 1.0 0.641747 0.730092 0.806843 1.0000\n O O9 1.0 0.5376410000000004 0.22441 0.033513 1.0000\n O O10 1.0 0.5376410000000004 0.77559 0.033513 1.0000\n O O11 1.0 0.4623590000000002 0.27559 0.533512 1.0000\n O O12 1.0 0.4623590000000002 0.72441 0.533512 1.0000\n O O13 1.0 0.9330870000000003 0.49999999999999994 0.640894 1.0000\n O O14 1.0 0.06691300000000004 0.0 0.140894 1.0000\n O O15 1.0 0.7676490000000004 0.49999999999999994 0.450452 1.0000\n O O16 1.0 0.23235100000000009 0.0 0.950452 1.0000\n O O17 1.0 0.9558790000000004 0.265802 0.9651589999999998 1.0000\n O O18 1.0 0.9558790000000004 0.7341980000000001 0.9651589999999998 1.0000\n O O19 1.0 0.04412100000000002 0.23419800000000002 0.46515899999999993 1.0000\n O O20 1.0 0.04412100000000002 0.765802 0.46515899999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2P2N2O20Co\n_chemical_formula_sum \"Co3 P2 N2 O20\"\n_cell_length_a 7.846009\n_cell_length_b 4.907373\n_cell_length_c 12.329286\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.57923 0.49999999999999994 0.09566 1.0000\n Co Co2 1.0 0.42077 0.0 0.59566 1.0000\n P P1 1.0 0.9205400000000004 0.49999999999999994 0.521407 1.0000\n P P2 1.0 0.07946000000000004 0.0 0.021407 1.0000\n N N1 1.0 0.6464360000000003 0.49999999999999994 0.779415 1.0000\n N N2 1.0 0.35356400000000016 0.0 0.279415 1.0000\n O O1 1.0 0.6743040000000003 0.49999999999999994 0.209789 1.0000\n O O2 1.0 0.32569600000000015 0.0 0.709789 1.0000\n O O3 1.0 0.9502980000000003 0.49999999999999994 0.035954 1.0000\n O O4 1.0 0.049702000000000024 0.0 0.535954 1.0000\n O O5 1.0 0.35825300000000015 0.23009200000000002 0.306843 1.0000\n O O6 1.0 0.35825300000000015 0.769908 0.306843 1.0000\n O O7 1.0 0.641747 0.269908 0.806843 1.0000\n O O8 1.0 0.641747 0.730092 0.806843 1.0000\n O O9 1.0 0.5376410000000004 0.22441 0.033513 1.0000\n O O10 1.0 0.5376410000000004 0.77559 0.033513 1.0000\n O O11 1.0 0.4623590000000002 0.27559 0.533512 1.0000\n O O12 1.0 0.4623590000000002 0.72441 0.533512 1.0000\n O O13 1.0 0.9330870000000003 0.49999999999999994 0.640894 1.0000\n O O14 1.0 0.06691300000000004 0.0 0.140894 1.0000\n O O15 1.0 0.7676490000000004 0.49999999999999994 0.450452 1.0000\n O O16 1.0 0.23235100000000009 0.0 0.950452 1.0000\n O O17 1.0 0.9558790000000004 0.265802 0.9651589999999998 1.0000\n O O18 1.0 0.9558790000000004 0.7341980000000001 0.9651589999999998 1.0000\n O O19 1.0 0.04412100000000002 0.23419800000000002 0.46515899999999993 1.0000\n O O20 1.0 0.04412100000000002 0.765802 0.46515899999999993 1.0000\n Co Co3 1.0 0.6841560960000004 0.39996082999999993 0.299103143 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4771e0b2-c1e8-499e-aa9d-8fac97c740f6", "mp_id": "mp-759392", "action_prompt": "Insert a La atom in the line between atoms at indices 30 and 26, and the inserted atom must be 1.32 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4F20\n_chemical_formula_sum \"Li8 Mn4 F20\"\n_cell_length_a 5.136198\n_cell_length_b 7.41645\n_cell_length_c 9.929168740000001\n_cell_angle_alpha 70.28427604000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.744769 0.47200400000000015 0.254585 1.0000\n Li Li2 1.0 0.755231 0.9720040000000001 0.254585 1.0000\n Li Li3 1.0 0.301522 0.377178 0.519278 1.0000\n Li Li4 1.0 0.801522 0.12282199999999997 0.48072200000000004 1.0000\n Li Li5 1.0 0.198478 0.8771779999999999 0.519278 1.0000\n Li Li6 1.0 0.698478 0.622822 0.48072200000000004 1.0000\n Li Li7 1.0 0.244769 0.027996 0.745415 1.0000\n Li Li8 1.0 0.255231 0.527996 0.745415 1.0000\n Mn Mn1 1.0 0.24477899999999997 0.21423100000000003 0.143172 1.0000\n Mn Mn2 1.0 0.255221 0.714231 0.143172 1.0000\n Mn Mn3 1.0 0.744779 0.285769 0.856828 1.0000\n Mn Mn4 1.0 0.755221 0.7857689999999999 0.856828 1.0000\n F F1 1.0 0.575965 0.166995 0.035462 1.0000\n F F2 1.0 0.924035 0.6669950000000001 0.035462 1.0000\n F F3 1.0 0.409047 0.46141400000000016 0.143177 1.0000\n F F4 1.0 0.090953 0.961414 0.143177 1.0000\n F F5 1.0 0.9268309999999998 0.24119099999999996 0.24400200000000002 1.0000\n F F6 1.0 0.421095 0.08195499999999999 0.3080820000000001 1.0000\n F F7 1.0 0.573169 0.741191 0.24400200000000002 1.0000\n F F8 1.0 0.078905 0.581955 0.3080820000000001 1.0000\n F F9 1.0 0.642931 0.3711370000000001 0.446951 1.0000\n F F10 1.0 0.857069 0.871137 0.446951 1.0000\n F F11 1.0 0.142931 0.128863 0.553049 1.0000\n F F12 1.0 0.357069 0.628863 0.553049 1.0000\n F F13 1.0 0.9210949999999999 0.418045 0.691918 1.0000\n F F14 1.0 0.42683099999999996 0.25880900000000007 0.755998 1.0000\n F F15 1.0 0.578905 0.9180450000000001 0.691918 1.0000\n F F16 1.0 0.073169 0.7588090000000001 0.755998 1.0000\n F F17 1.0 0.909047 0.03858599999999994 0.8568230000000001 1.0000\n F F18 1.0 0.590953 0.538586 0.8568230000000001 1.0000\n F F19 1.0 0.075965 0.33300500000000005 0.964538 1.0000\n F F20 1.0 0.42403499999999994 0.8330050000000007 0.964538 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4F20La\n_chemical_formula_sum \"Li8 Mn4 F20 La1\"\n_cell_length_a 5.136198\n_cell_length_b 7.41645\n_cell_length_c 9.929168740000001\n_cell_angle_alpha 70.28427604000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.744769 0.47200400000000015 0.254585 1.0000\n Li Li2 1.0 0.755231 0.9720040000000001 0.254585 1.0000\n Li Li3 1.0 0.301522 0.377178 0.519278 1.0000\n Li Li4 1.0 0.801522 0.12282199999999997 0.48072200000000004 1.0000\n Li Li5 1.0 0.198478 0.8771779999999999 0.519278 1.0000\n Li Li6 1.0 0.698478 0.622822 0.48072200000000004 1.0000\n Li Li7 1.0 0.244769 0.027996 0.745415 1.0000\n Li Li8 1.0 0.255231 0.527996 0.745415 1.0000\n Mn Mn1 1.0 0.24477899999999997 0.21423100000000003 0.143172 1.0000\n Mn Mn2 1.0 0.255221 0.714231 0.143172 1.0000\n Mn Mn3 1.0 0.744779 0.285769 0.856828 1.0000\n Mn Mn4 1.0 0.755221 0.7857689999999999 0.856828 1.0000\n F F1 1.0 0.575965 0.166995 0.035462 1.0000\n F F2 1.0 0.924035 0.6669950000000001 0.035462 1.0000\n F F3 1.0 0.409047 0.46141400000000016 0.143177 1.0000\n F F4 1.0 0.090953 0.961414 0.143177 1.0000\n F F5 1.0 0.9268309999999998 0.24119099999999996 0.24400200000000002 1.0000\n F F6 1.0 0.421095 0.08195499999999999 0.3080820000000001 1.0000\n F F7 1.0 0.573169 0.741191 0.24400200000000002 1.0000\n F F8 1.0 0.078905 0.581955 0.3080820000000001 1.0000\n F F9 1.0 0.642931 0.3711370000000001 0.446951 1.0000\n F F10 1.0 0.857069 0.871137 0.446951 1.0000\n F F11 1.0 0.142931 0.128863 0.553049 1.0000\n F F12 1.0 0.357069 0.628863 0.553049 1.0000\n F F13 1.0 0.9210949999999999 0.418045 0.691918 1.0000\n F F14 1.0 0.42683099999999996 0.25880900000000007 0.755998 1.0000\n F F15 1.0 0.578905 0.9180450000000001 0.691918 1.0000\n F F16 1.0 0.073169 0.7588090000000001 0.755998 1.0000\n F F17 1.0 0.909047 0.03858599999999994 0.8568230000000001 1.0000\n F F18 1.0 0.590953 0.538586 0.8568230000000001 1.0000\n F F19 1.0 0.075965 0.33300500000000005 0.964538 1.0000\n F F20 1.0 0.42403499999999994 0.8330050000000007 0.964538 1.0000\n La La1 1.0 0.20874116 0.48745555999999995 0.8925663200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3791c177-5eb3-4c8e-a308-f780263cc6a9", "mp_id": "mp-755952", "action_prompt": "Insert a Po atom in the line between atoms at indices 9 and 15, and the inserted atom must be 1.90 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural VCu3P4O16\n_chemical_formula_sum \"V1 Cu3 P4 O16\"\n_cell_length_a 5.911984\n_cell_length_b 4.853885\n_cell_length_c 9.78967238\n_cell_angle_alpha 89.39078934\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.027555 0.722321 1.0000\n Cu Cu1 1.0 0.49999999999999983 0.961399 0.276101 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.578757 0.784337 1.0000\n Cu Cu3 1.0 0.0 0.432635 0.222128 1.0000\n P P1 1.0 0.0 0.9173710000000002 0.397647 1.0000\n P P2 1.0 0.0 0.5948350000000001 0.9039949999999999 1.0000\n P P3 1.0 0.49999999999999983 0.418241 0.096703 1.0000\n P P4 1.0 0.49999999999999983 0.067797 0.5942139999999999 1.0000\n O O1 1.0 0.0 0.8539750000000002 0.561114 1.0000\n O O2 1.0 0.207674 0.770782 0.337559 1.0000\n O O3 1.0 0.7923259999999998 0.770782 0.337559 1.0000\n O O4 1.0 0.49999999999999983 0.754967 0.6107739999999999 1.0000\n O O5 1.0 0.49999999999999983 0.730625 0.113353 1.0000\n O O6 1.0 0.194542 0.7573480000000001 0.825749 1.0000\n O O7 1.0 0.8054579999999999 0.7573480000000001 0.825749 1.0000\n O O8 1.0 0.0 0.647042 0.055438 1.0000\n O O9 1.0 0.49999999999999983 0.353609 0.942483 1.0000\n O O10 1.0 0.701152 0.262028 0.170053 1.0000\n O O11 1.0 0.298848 0.262028 0.170053 1.0000\n O O12 1.0 0.0 0.2884550000000001 0.866727 1.0000\n O O13 1.0 0.0 0.23201000000000002 0.39158899999999996 1.0000\n O O14 1.0 0.7139339999999998 0.19408100000000006 0.6731959999999999 1.0000\n O O15 1.0 0.28606599999999993 0.19408100000000006 0.6731959999999999 1.0000\n O O16 1.0 0.49999999999999983 0.172251 0.44796 1.0000\n", "output": "data_image0\n_chemical_formula_structural VCu3P4O16Po\n_chemical_formula_sum \"V1 Cu3 P4 O16 Po1\"\n_cell_length_a 5.911984\n_cell_length_b 4.853885\n_cell_length_c 9.78967238\n_cell_angle_alpha 89.39078934\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.027555 0.722321 1.0000\n Cu Cu1 1.0 0.49999999999999983 0.961399 0.276101 1.0000\n Cu Cu2 1.0 0.49999999999999983 0.578757 0.784337 1.0000\n Cu Cu3 1.0 0.0 0.432635 0.222128 1.0000\n P P1 1.0 0.0 0.9173710000000002 0.397647 1.0000\n P P2 1.0 0.0 0.5948350000000001 0.9039949999999999 1.0000\n P P3 1.0 0.49999999999999983 0.418241 0.096703 1.0000\n P P4 1.0 0.49999999999999983 0.067797 0.5942139999999999 1.0000\n O O1 1.0 0.0 0.8539750000000002 0.561114 1.0000\n O O2 1.0 0.207674 0.770782 0.337559 1.0000\n O O3 1.0 0.7923259999999998 0.770782 0.337559 1.0000\n O O4 1.0 0.49999999999999983 0.754967 0.6107739999999999 1.0000\n O O5 1.0 0.49999999999999983 0.730625 0.113353 1.0000\n O O6 1.0 0.194542 0.7573480000000001 0.825749 1.0000\n O O7 1.0 0.8054579999999999 0.7573480000000001 0.825749 1.0000\n O O8 1.0 0.0 0.647042 0.055438 1.0000\n O O9 1.0 0.49999999999999983 0.353609 0.942483 1.0000\n O O10 1.0 0.701152 0.262028 0.170053 1.0000\n O O11 1.0 0.298848 0.262028 0.170053 1.0000\n O O12 1.0 0.0 0.2884550000000001 0.866727 1.0000\n O O13 1.0 0.0 0.23201000000000002 0.39158899999999996 1.0000\n O O14 1.0 0.7139339999999998 0.19408100000000006 0.6731959999999999 1.0000\n O O15 1.0 0.28606599999999993 0.19408100000000006 0.6731959999999999 1.0000\n O O16 1.0 0.49999999999999983 0.172251 0.44796 1.0000\n Po Po1 1.0 0.080162164 0.69480564 0.164336706 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04153441-3691-4553-8ab6-b7d73c673305", "mp_id": "mp-1172905", "action_prompt": "Insert a Br atom in the line between atoms at indices 6 and 10, and the inserted atom must be 4.76 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag3Bi3S6\n_chemical_formula_sum \"Ag3 Bi3 S6\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag3Bi3S6Br\n_chemical_formula_sum \"Ag3 Bi3 S6 Br1\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n Br Br1 1.0 0.6666670000000002 0.33333300000000005 0.33743453 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22ce35ec-86d0-4e34-881e-9253520bd47e", "mp_id": "mp-1198564", "action_prompt": "Insert a Pu atom in the line between atoms at indices 1 and 25, and the inserted atom must be 7.38 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu12Cu12Ge12\n_chemical_formula_sum \"Eu12 Cu12 Ge12\"\n_cell_length_a 4.500955\n_cell_length_b 7.637562\n_cell_length_c 22.479168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7499999999999999 0.214252 0.9980130000000003 1.0000\n Eu Eu2 1.0 0.25 0.7857480000000001 0.001987 1.0000\n Eu Eu3 1.0 0.25 0.714252 0.501987 1.0000\n Eu Eu4 1.0 0.7499999999999999 0.285748 0.498013 1.0000\n Eu Eu5 1.0 0.25 0.706953 0.166203 1.0000\n Eu Eu6 1.0 0.7499999999999999 0.293047 0.8337970000000002 1.0000\n Eu Eu7 1.0 0.7499999999999999 0.206953 0.333797 1.0000\n Eu Eu8 1.0 0.25 0.7930470000000001 0.666203 1.0000\n Eu Eu9 1.0 0.7499999999999999 0.2941110000000002 0.166754 1.0000\n Eu Eu10 1.0 0.25 0.705889 0.8332460000000002 1.0000\n Eu Eu11 1.0 0.25 0.794111 0.333246 1.0000\n Eu Eu12 1.0 0.7499999999999999 0.20588900000000007 0.6667540000000001 1.0000\n Cu Cu1 1.0 0.25 0.083929 0.09728 1.0000\n Cu Cu2 1.0 0.7499999999999999 0.916071 0.90272 1.0000\n Cu Cu3 1.0 0.7499999999999999 0.583929 0.40272 1.0000\n Cu Cu4 1.0 0.25 0.416071 0.5972800000000001 1.0000\n Cu Cu5 1.0 0.25 0.08690900000000003 0.23574200000000003 1.0000\n Cu Cu6 1.0 0.7499999999999999 0.913091 0.7642580000000002 1.0000\n Cu Cu7 1.0 0.7499999999999999 0.586909 0.264258 1.0000\n Cu Cu8 1.0 0.25 0.413091 0.735742 1.0000\n Cu Cu9 1.0 0.7499999999999999 0.579979 0.064005 1.0000\n Cu Cu10 1.0 0.25 0.420021 0.9359950000000001 1.0000\n Cu Cu11 1.0 0.25 0.079979 0.435995 1.0000\n Cu Cu12 1.0 0.7499999999999999 0.920021 0.5640050000000001 1.0000\n Ge Ge1 1.0 0.7499999999999999 0.9185360000000004 0.22951600000000003 1.0000\n Ge Ge2 1.0 0.25 0.08146400000000004 0.770484 1.0000\n Ge Ge3 1.0 0.25 0.41853600000000013 0.270484 1.0000\n Ge Ge4 1.0 0.7499999999999999 0.5814640000000003 0.7295160000000002 1.0000\n Ge Ge5 1.0 0.25 0.408443 0.06907000000000002 1.0000\n Ge Ge6 1.0 0.7499999999999999 0.591557 0.93093 1.0000\n Ge Ge7 1.0 0.7499999999999999 0.9084430000000003 0.43093000000000004 1.0000\n Ge Ge8 1.0 0.25 0.091557 0.5690700000000001 1.0000\n Ge Ge9 1.0 0.7499999999999999 0.9152210000000003 0.10252700000000001 1.0000\n Ge Ge10 1.0 0.25 0.084779 0.8974730000000001 1.0000\n Ge Ge11 1.0 0.25 0.4152210000000002 0.397473 1.0000\n Ge Ge12 1.0 0.7499999999999999 0.5847790000000004 0.6025270000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu12Cu12Ge12Pu\n_chemical_formula_sum \"Eu12 Cu12 Ge12 Pu1\"\n_cell_length_a 4.500955\n_cell_length_b 7.637562\n_cell_length_c 22.479168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.7499999999999999 0.214252 0.9980130000000003 1.0000\n Eu Eu2 1.0 0.25 0.7857480000000001 0.001987 1.0000\n Eu Eu3 1.0 0.25 0.714252 0.501987 1.0000\n Eu Eu4 1.0 0.7499999999999999 0.285748 0.498013 1.0000\n Eu Eu5 1.0 0.25 0.706953 0.166203 1.0000\n Eu Eu6 1.0 0.7499999999999999 0.293047 0.8337970000000002 1.0000\n Eu Eu7 1.0 0.7499999999999999 0.206953 0.333797 1.0000\n Eu Eu8 1.0 0.25 0.7930470000000001 0.666203 1.0000\n Eu Eu9 1.0 0.7499999999999999 0.2941110000000002 0.166754 1.0000\n Eu Eu10 1.0 0.25 0.705889 0.8332460000000002 1.0000\n Eu Eu11 1.0 0.25 0.794111 0.333246 1.0000\n Eu Eu12 1.0 0.7499999999999999 0.20588900000000007 0.6667540000000001 1.0000\n Cu Cu1 1.0 0.25 0.083929 0.09728 1.0000\n Cu Cu2 1.0 0.7499999999999999 0.916071 0.90272 1.0000\n Cu Cu3 1.0 0.7499999999999999 0.583929 0.40272 1.0000\n Cu Cu4 1.0 0.25 0.416071 0.5972800000000001 1.0000\n Cu Cu5 1.0 0.25 0.08690900000000003 0.23574200000000003 1.0000\n Cu Cu6 1.0 0.7499999999999999 0.913091 0.7642580000000002 1.0000\n Cu Cu7 1.0 0.7499999999999999 0.586909 0.264258 1.0000\n Cu Cu8 1.0 0.25 0.413091 0.735742 1.0000\n Cu Cu9 1.0 0.7499999999999999 0.579979 0.064005 1.0000\n Cu Cu10 1.0 0.25 0.420021 0.9359950000000001 1.0000\n Cu Cu11 1.0 0.25 0.079979 0.435995 1.0000\n Cu Cu12 1.0 0.7499999999999999 0.920021 0.5640050000000001 1.0000\n Ge Ge1 1.0 0.7499999999999999 0.9185360000000004 0.22951600000000003 1.0000\n Ge Ge2 1.0 0.25 0.08146400000000004 0.770484 1.0000\n Ge Ge3 1.0 0.25 0.41853600000000013 0.270484 1.0000\n Ge Ge4 1.0 0.7499999999999999 0.5814640000000003 0.7295160000000002 1.0000\n Ge Ge5 1.0 0.25 0.408443 0.06907000000000002 1.0000\n Ge Ge6 1.0 0.7499999999999999 0.591557 0.93093 1.0000\n Ge Ge7 1.0 0.7499999999999999 0.9084430000000003 0.43093000000000004 1.0000\n Ge Ge8 1.0 0.25 0.091557 0.5690700000000001 1.0000\n Ge Ge9 1.0 0.7499999999999999 0.9152210000000003 0.10252700000000001 1.0000\n Ge Ge10 1.0 0.25 0.084779 0.8974730000000001 1.0000\n Ge Ge11 1.0 0.25 0.4152210000000002 0.397473 1.0000\n Ge Ge12 1.0 0.7499999999999999 0.5847790000000004 0.6025270000000001 1.0000\n Pu Pu1 1.0 0.25 0.4984001280000001 0.315533776 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "266397cf-e063-448a-8b6e-3d4888f68328", "mp_id": "mp-1033833", "action_prompt": "Insert a Bi atom in the line between atoms at indices 4 and 12, and the inserted atom must be 1.56 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRbMg6O7\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRbMg6O7Bi\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7 Bi1\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n Bi Bi1 1.0 0.32287089816 0.7159999983200002 0.49999996199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "993db9e0-e138-4640-ad16-a85b6eda7f07", "mp_id": "mp-1220828", "action_prompt": "Insert a Tl atom in the line between atoms at indices 72 and 29, and the inserted atom must be 10.24 angstrom from atom at 72 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8\n_chemical_formula_sum \"Nb16 Pb12 O48 F8\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8Tl\n_chemical_formula_sum \"Nb16 Pb12 O48 F8 Tl1\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n Tl Tl1 1.0 0.24763384799999993 0.2966148489999999 0.64646857 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e322632-3a7d-4a4a-a436-09238cef4733", "mp_id": "mp-1197275", "action_prompt": "Insert a Pt atom in the line between atoms at indices 45 and 41, and the inserted atom must be 6.65 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8Fe56C4\n_chemical_formula_sum \"Tb8 Fe56 C4\"\n_cell_length_a 8.729041\n_cell_length_b 8.729041\n_cell_length_c 11.772369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.24109399999999997 0.758906 0.4999999999999999 1.0000\n Tb Tb2 1.0 0.758906 0.24109399999999997 0.4999999999999999 1.0000\n Tb Tb3 1.0 0.258906 0.258906 0.0 1.0000\n Tb Tb4 1.0 0.741094 0.741094 0.0 1.0000\n Tb Tb5 1.0 0.64392 0.64392 0.4999999999999999 1.0000\n Tb Tb6 1.0 0.35608 0.35608 0.4999999999999999 1.0000\n Tb Tb7 1.0 0.8560799999999996 0.14391999999999994 0.0 1.0000\n Tb Tb8 1.0 0.14391999999999994 0.8560799999999996 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe5 1.0 0.4999999999999999 0.4999999999999999 0.10641099999999999 1.0000\n Fe Fe6 1.0 0.0 0.0 0.606411 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.4999999999999999 0.8935889999999999 1.0000\n Fe Fe8 1.0 0.0 0.0 0.393589 1.0000\n Fe Fe9 1.0 0.183011 0.816989 0.25498099999999996 1.0000\n Fe Fe10 1.0 0.816989 0.183011 0.25498099999999996 1.0000\n Fe Fe11 1.0 0.316989 0.316989 0.7549809999999999 1.0000\n Fe Fe12 1.0 0.683011 0.683011 0.7549809999999999 1.0000\n Fe Fe13 1.0 0.816989 0.183011 0.7450189999999998 1.0000\n Fe Fe14 1.0 0.183011 0.816989 0.7450189999999998 1.0000\n Fe Fe15 1.0 0.683011 0.683011 0.245019 1.0000\n Fe Fe16 1.0 0.316989 0.316989 0.245019 1.0000\n Fe Fe17 1.0 0.402679 0.597321 0.295778 1.0000\n Fe Fe18 1.0 0.597321 0.402679 0.295778 1.0000\n Fe Fe19 1.0 0.09732099999999996 0.09732099999999996 0.7957779999999998 1.0000\n Fe Fe20 1.0 0.902679 0.902679 0.7957779999999998 1.0000\n Fe Fe21 1.0 0.597321 0.402679 0.7042219999999999 1.0000\n Fe Fe22 1.0 0.402679 0.597321 0.7042219999999999 1.0000\n Fe Fe23 1.0 0.902679 0.902679 0.20422199999999996 1.0000\n Fe Fe24 1.0 0.09732099999999996 0.09732099999999996 0.20422199999999996 1.0000\n Fe Fe25 1.0 0.141469 0.5356839999999999 0.324321 1.0000\n Fe Fe26 1.0 0.8585309999999998 0.46431599999999995 0.324321 1.0000\n Fe Fe27 1.0 0.358531 0.035684 0.8243209999999999 1.0000\n Fe Fe28 1.0 0.641469 0.9643159999999998 0.8243209999999999 1.0000\n Fe Fe29 1.0 0.8585309999999998 0.46431599999999995 0.6756789999999999 1.0000\n Fe Fe30 1.0 0.141469 0.5356839999999999 0.6756789999999999 1.0000\n Fe Fe31 1.0 0.641469 0.9643159999999998 0.17567899999999995 1.0000\n Fe Fe32 1.0 0.358531 0.035684 0.17567899999999995 1.0000\n Fe Fe33 1.0 0.5356839999999999 0.141469 0.324321 1.0000\n Fe Fe34 1.0 0.46431599999999995 0.8585309999999998 0.324321 1.0000\n Fe Fe35 1.0 0.035684 0.358531 0.8243209999999999 1.0000\n Fe Fe36 1.0 0.9643159999999998 0.641469 0.8243209999999999 1.0000\n Fe Fe37 1.0 0.46431599999999995 0.8585309999999998 0.6756789999999999 1.0000\n Fe Fe38 1.0 0.5356839999999999 0.141469 0.6756789999999999 1.0000\n Fe Fe39 1.0 0.9643159999999998 0.641469 0.17567899999999995 1.0000\n Fe Fe40 1.0 0.035684 0.358531 0.17567899999999995 1.0000\n Fe Fe41 1.0 0.9353339999999999 0.725878 0.3793489999999999 1.0000\n Fe Fe42 1.0 0.064666 0.274122 0.3793489999999999 1.0000\n Fe Fe43 1.0 0.564666 0.225878 0.879349 1.0000\n Fe Fe44 1.0 0.435334 0.7741219999999996 0.879349 1.0000\n Fe Fe45 1.0 0.064666 0.274122 0.620651 1.0000\n Fe Fe46 1.0 0.9353339999999999 0.725878 0.620651 1.0000\n Fe Fe47 1.0 0.435334 0.7741219999999996 0.120651 1.0000\n Fe Fe48 1.0 0.564666 0.225878 0.120651 1.0000\n Fe Fe49 1.0 0.725878 0.9353339999999999 0.3793489999999999 1.0000\n Fe Fe50 1.0 0.274122 0.064666 0.3793489999999999 1.0000\n Fe Fe51 1.0 0.225878 0.564666 0.879349 1.0000\n Fe Fe52 1.0 0.7741219999999996 0.435334 0.879349 1.0000\n Fe Fe53 1.0 0.274122 0.064666 0.620651 1.0000\n Fe Fe54 1.0 0.725878 0.9353339999999999 0.620651 1.0000\n Fe Fe55 1.0 0.7741219999999996 0.435334 0.120651 1.0000\n Fe Fe56 1.0 0.225878 0.564666 0.120651 1.0000\n C C1 1.0 0.8710009999999997 0.8710009999999997 0.4999999999999999 1.0000\n C C2 1.0 0.12899899999999997 0.12899899999999997 0.4999999999999999 1.0000\n C C3 1.0 0.628999 0.371001 0.0 1.0000\n C C4 1.0 0.371001 0.628999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8Fe56C4Pt\n_chemical_formula_sum \"Tb8 Fe56 C4 Pt1\"\n_cell_length_a 8.729041\n_cell_length_b 8.729041\n_cell_length_c 11.772369\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.24109399999999997 0.758906 0.4999999999999999 1.0000\n Tb Tb2 1.0 0.758906 0.24109399999999997 0.4999999999999999 1.0000\n Tb Tb3 1.0 0.258906 0.258906 0.0 1.0000\n Tb Tb4 1.0 0.741094 0.741094 0.0 1.0000\n Tb Tb5 1.0 0.64392 0.64392 0.4999999999999999 1.0000\n Tb Tb6 1.0 0.35608 0.35608 0.4999999999999999 1.0000\n Tb Tb7 1.0 0.8560799999999996 0.14391999999999994 0.0 1.0000\n Tb Tb8 1.0 0.14391999999999994 0.8560799999999996 0.0 1.0000\n Fe Fe1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe5 1.0 0.4999999999999999 0.4999999999999999 0.10641099999999999 1.0000\n Fe Fe6 1.0 0.0 0.0 0.606411 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.4999999999999999 0.8935889999999999 1.0000\n Fe Fe8 1.0 0.0 0.0 0.393589 1.0000\n Fe Fe9 1.0 0.183011 0.816989 0.25498099999999996 1.0000\n Fe Fe10 1.0 0.816989 0.183011 0.25498099999999996 1.0000\n Fe Fe11 1.0 0.316989 0.316989 0.7549809999999999 1.0000\n Fe Fe12 1.0 0.683011 0.683011 0.7549809999999999 1.0000\n Fe Fe13 1.0 0.816989 0.183011 0.7450189999999998 1.0000\n Fe Fe14 1.0 0.183011 0.816989 0.7450189999999998 1.0000\n Fe Fe15 1.0 0.683011 0.683011 0.245019 1.0000\n Fe Fe16 1.0 0.316989 0.316989 0.245019 1.0000\n Fe Fe17 1.0 0.402679 0.597321 0.295778 1.0000\n Fe Fe18 1.0 0.597321 0.402679 0.295778 1.0000\n Fe Fe19 1.0 0.09732099999999996 0.09732099999999996 0.7957779999999998 1.0000\n Fe Fe20 1.0 0.902679 0.902679 0.7957779999999998 1.0000\n Fe Fe21 1.0 0.597321 0.402679 0.7042219999999999 1.0000\n Fe Fe22 1.0 0.402679 0.597321 0.7042219999999999 1.0000\n Fe Fe23 1.0 0.902679 0.902679 0.20422199999999996 1.0000\n Fe Fe24 1.0 0.09732099999999996 0.09732099999999996 0.20422199999999996 1.0000\n Fe Fe25 1.0 0.141469 0.5356839999999999 0.324321 1.0000\n Fe Fe26 1.0 0.8585309999999998 0.46431599999999995 0.324321 1.0000\n Fe Fe27 1.0 0.358531 0.035684 0.8243209999999999 1.0000\n Fe Fe28 1.0 0.641469 0.9643159999999998 0.8243209999999999 1.0000\n Fe Fe29 1.0 0.8585309999999998 0.46431599999999995 0.6756789999999999 1.0000\n Fe Fe30 1.0 0.141469 0.5356839999999999 0.6756789999999999 1.0000\n Fe Fe31 1.0 0.641469 0.9643159999999998 0.17567899999999995 1.0000\n Fe Fe32 1.0 0.358531 0.035684 0.17567899999999995 1.0000\n Fe Fe33 1.0 0.5356839999999999 0.141469 0.324321 1.0000\n Fe Fe34 1.0 0.46431599999999995 0.8585309999999998 0.324321 1.0000\n Fe Fe35 1.0 0.035684 0.358531 0.8243209999999999 1.0000\n Fe Fe36 1.0 0.9643159999999998 0.641469 0.8243209999999999 1.0000\n Fe Fe37 1.0 0.46431599999999995 0.8585309999999998 0.6756789999999999 1.0000\n Fe Fe38 1.0 0.5356839999999999 0.141469 0.6756789999999999 1.0000\n Fe Fe39 1.0 0.9643159999999998 0.641469 0.17567899999999995 1.0000\n Fe Fe40 1.0 0.035684 0.358531 0.17567899999999995 1.0000\n Fe Fe41 1.0 0.9353339999999999 0.725878 0.3793489999999999 1.0000\n Fe Fe42 1.0 0.064666 0.274122 0.3793489999999999 1.0000\n Fe Fe43 1.0 0.564666 0.225878 0.879349 1.0000\n Fe Fe44 1.0 0.435334 0.7741219999999996 0.879349 1.0000\n Fe Fe45 1.0 0.064666 0.274122 0.620651 1.0000\n Fe Fe46 1.0 0.9353339999999999 0.725878 0.620651 1.0000\n Fe Fe47 1.0 0.435334 0.7741219999999996 0.120651 1.0000\n Fe Fe48 1.0 0.564666 0.225878 0.120651 1.0000\n Fe Fe49 1.0 0.725878 0.9353339999999999 0.3793489999999999 1.0000\n Fe Fe50 1.0 0.274122 0.064666 0.3793489999999999 1.0000\n Fe Fe51 1.0 0.225878 0.564666 0.879349 1.0000\n Fe Fe52 1.0 0.7741219999999996 0.435334 0.879349 1.0000\n Fe Fe53 1.0 0.274122 0.064666 0.620651 1.0000\n Fe Fe54 1.0 0.725878 0.9353339999999999 0.620651 1.0000\n Fe Fe55 1.0 0.7741219999999996 0.435334 0.120651 1.0000\n Fe Fe56 1.0 0.225878 0.564666 0.120651 1.0000\n C C1 1.0 0.8710009999999997 0.8710009999999997 0.4999999999999999 1.0000\n C C2 1.0 0.12899899999999997 0.12899899999999997 0.4999999999999999 1.0000\n C C3 1.0 0.628999 0.371001 0.0 1.0000\n C C4 1.0 0.371001 0.628999 0.0 1.0000\n Pt Pt1 1.0 0.4726660559999999 0.7746347459999998 0.365429886 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a294bf7-c664-4db3-98ee-8952e6e70c15", "mp_id": "mp-1039781", "action_prompt": "Insert a Pd atom in the line between atoms at indices 52 and 29, and the inserted atom must be 2.38 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg30WO32\n_chemical_formula_sum \"Na1 Mg30 W1 O32\"\n_cell_length_a 8.565666\n_cell_length_b 8.565666\n_cell_length_c 8.56018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24386200000000002 0.24386200000000002 0.0 1.0000\n Mg Mg8 1.0 0.756138 0.24386200000000002 0.0 1.0000\n Mg Mg9 1.0 0.24386200000000002 0.756138 0.0 1.0000\n Mg Mg10 1.0 0.756138 0.756138 0.0 1.0000\n Mg Mg11 1.0 0.24873000000000003 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.75127 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.24873000000000003 0.75127 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.75127 0.75127 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.24773100000000003 0.0 0.24900600000000003 1.0000\n Mg Mg16 1.0 0.752269 0.0 0.24900600000000003 1.0000\n Mg Mg17 1.0 0.244988 0.4999999999999999 0.253451 1.0000\n Mg Mg18 1.0 0.755012 0.4999999999999999 0.253451 1.0000\n Mg Mg19 1.0 0.24773100000000003 0.0 0.750994 1.0000\n Mg Mg20 1.0 0.752269 0.0 0.750994 1.0000\n Mg Mg21 1.0 0.244988 0.4999999999999999 0.746549 1.0000\n Mg Mg22 1.0 0.755012 0.4999999999999999 0.746549 1.0000\n Mg Mg23 1.0 0.0 0.24773100000000003 0.24900600000000003 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.244988 0.253451 1.0000\n Mg Mg25 1.0 0.0 0.752269 0.24900600000000003 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.755012 0.253451 1.0000\n Mg Mg27 1.0 0.0 0.24773100000000003 0.750994 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.244988 0.746549 1.0000\n Mg Mg29 1.0 0.0 0.752269 0.750994 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.755012 0.746549 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262973 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25219 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25219 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.253824 1.0000\n O O5 1.0 0.0 0.0 0.737027 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.74781 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.74781 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.746176 1.0000\n O O9 1.0 0.25117 0.25117 0.24928799999999998 1.0000\n O O10 1.0 0.74883 0.25117 0.24928799999999998 1.0000\n O O11 1.0 0.25117 0.74883 0.24928799999999998 1.0000\n O O12 1.0 0.74883 0.74883 0.24928799999999998 1.0000\n O O13 1.0 0.25117 0.25117 0.750712 1.0000\n O O14 1.0 0.74883 0.25117 0.750712 1.0000\n O O15 1.0 0.25117 0.74883 0.750712 1.0000\n O O16 1.0 0.74883 0.74883 0.750712 1.0000\n O O17 1.0 0.263266 0.0 0.0 1.0000\n O O18 1.0 0.736734 0.0 0.0 1.0000\n O O19 1.0 0.247816 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.752184 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.2528 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.7472 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.251329 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.748671 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.263266 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.247816 0.0 1.0000\n O O27 1.0 0.0 0.736734 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.752184 0.0 1.0000\n O O29 1.0 0.0 0.2528 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.251329 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.7472 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.748671 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg30WO32Pd\n_chemical_formula_sum \"Na1 Mg30 W1 O32 Pd1\"\n_cell_length_a 8.565666\n_cell_length_b 8.565666\n_cell_length_c 8.56018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24386200000000002 0.24386200000000002 0.0 1.0000\n Mg Mg8 1.0 0.756138 0.24386200000000002 0.0 1.0000\n Mg Mg9 1.0 0.24386200000000002 0.756138 0.0 1.0000\n Mg Mg10 1.0 0.756138 0.756138 0.0 1.0000\n Mg Mg11 1.0 0.24873000000000003 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.75127 0.24873000000000003 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.24873000000000003 0.75127 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.75127 0.75127 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.24773100000000003 0.0 0.24900600000000003 1.0000\n Mg Mg16 1.0 0.752269 0.0 0.24900600000000003 1.0000\n Mg Mg17 1.0 0.244988 0.4999999999999999 0.253451 1.0000\n Mg Mg18 1.0 0.755012 0.4999999999999999 0.253451 1.0000\n Mg Mg19 1.0 0.24773100000000003 0.0 0.750994 1.0000\n Mg Mg20 1.0 0.752269 0.0 0.750994 1.0000\n Mg Mg21 1.0 0.244988 0.4999999999999999 0.746549 1.0000\n Mg Mg22 1.0 0.755012 0.4999999999999999 0.746549 1.0000\n Mg Mg23 1.0 0.0 0.24773100000000003 0.24900600000000003 1.0000\n Mg Mg24 1.0 0.4999999999999999 0.244988 0.253451 1.0000\n Mg Mg25 1.0 0.0 0.752269 0.24900600000000003 1.0000\n Mg Mg26 1.0 0.4999999999999999 0.755012 0.253451 1.0000\n Mg Mg27 1.0 0.0 0.24773100000000003 0.750994 1.0000\n Mg Mg28 1.0 0.4999999999999999 0.244988 0.746549 1.0000\n Mg Mg29 1.0 0.0 0.752269 0.750994 1.0000\n Mg Mg30 1.0 0.4999999999999999 0.755012 0.746549 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.262973 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.25219 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.25219 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.253824 1.0000\n O O5 1.0 0.0 0.0 0.737027 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.74781 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.74781 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.746176 1.0000\n O O9 1.0 0.25117 0.25117 0.24928799999999998 1.0000\n O O10 1.0 0.74883 0.25117 0.24928799999999998 1.0000\n O O11 1.0 0.25117 0.74883 0.24928799999999998 1.0000\n O O12 1.0 0.74883 0.74883 0.24928799999999998 1.0000\n O O13 1.0 0.25117 0.25117 0.750712 1.0000\n O O14 1.0 0.74883 0.25117 0.750712 1.0000\n O O15 1.0 0.25117 0.74883 0.750712 1.0000\n O O16 1.0 0.74883 0.74883 0.750712 1.0000\n O O17 1.0 0.263266 0.0 0.0 1.0000\n O O18 1.0 0.736734 0.0 0.0 1.0000\n O O19 1.0 0.247816 0.4999999999999999 0.0 1.0000\n O O20 1.0 0.752184 0.4999999999999999 0.0 1.0000\n O O21 1.0 0.2528 0.0 0.4999999999999999 1.0000\n O O22 1.0 0.7472 0.0 0.4999999999999999 1.0000\n O O23 1.0 0.251329 0.4999999999999999 0.4999999999999999 1.0000\n O O24 1.0 0.748671 0.4999999999999999 0.4999999999999999 1.0000\n O O25 1.0 0.0 0.263266 0.0 1.0000\n O O26 1.0 0.4999999999999999 0.247816 0.0 1.0000\n O O27 1.0 0.0 0.736734 0.0 1.0000\n O O28 1.0 0.4999999999999999 0.752184 0.0 1.0000\n O O29 1.0 0.0 0.2528 0.4999999999999999 1.0000\n O O30 1.0 0.4999999999999999 0.251329 0.4999999999999999 1.0000\n O O31 1.0 0.0 0.7472 0.4999999999999999 1.0000\n O O32 1.0 0.4999999999999999 0.748671 0.4999999999999999 1.0000\n Pd Pd1 1.0 0.16836480000000004 0.251257846 0.583831996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e868cdf4-0f83-46b7-9b4d-13a866d03971", "mp_id": "mp-866658", "action_prompt": "Insert a Ca atom in the line between atoms at indices 27 and 30, and the inserted atom must be 5.41 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural H16RhN5Cl6O3\n_chemical_formula_sum \"H16 Rh1 N5 Cl6 O3\"\n_cell_length_a 9.33784635\n_cell_length_b 9.33784635\n_cell_length_c 9.33784639\n_cell_angle_alpha 43.55420994000001\n_cell_angle_beta 43.55420994\n_cell_angle_gamma 43.554209809999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.33676899999999993 0.336769 0.336769 1.0000\n H H2 1.0 0.663231 0.663231 0.663231 1.0000\n H H3 1.0 0.467504 0.7528509999999999 0.609512 1.0000\n H H4 1.0 0.609512 0.4675039999999999 0.752851 1.0000\n H H5 1.0 0.7528509999999998 0.6095120000000002 0.467504 1.0000\n H H6 1.0 0.873530000000001 0.87353 0.8735299999999999 1.0000\n H H7 1.0 0.017227000000000027 0.251532 0.272144 1.0000\n H H8 1.0 0.27214399999999994 0.017227 0.251532 1.0000\n H H9 1.0 0.251532 0.272144 0.017227 1.0000\n H H10 1.0 0.748468 0.9827730000000001 0.727856 1.0000\n H H11 1.0 0.7278559999999998 0.748468 0.9827729999999999 1.0000\n H H12 1.0 0.9827729999999991 0.7278560000000001 0.7484679999999999 1.0000\n H H13 1.0 0.12646999999999997 0.12647 0.12647 1.0000\n H H14 1.0 0.24714899999999992 0.532496 0.390488 1.0000\n H H15 1.0 0.3904879999999999 0.24714899999999998 0.532496 1.0000\n H H16 1.0 0.5324960000000001 0.3904879999999999 0.24714899999999995 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.6222879999999996 0.6222880000000001 0.622288 1.0000\n N N2 1.0 0.167395 0.167395 0.167395 1.0000\n N N3 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n N N4 1.0 0.832605 0.8326050000000002 0.8326049999999999 1.0000\n N N5 1.0 0.37771200000000005 0.377712 0.377712 1.0000\n Cl Cl1 1.0 0.11470299999999979 0.08908699999999997 0.624849 1.0000\n Cl Cl2 1.0 0.08908700000000012 0.6248489999999998 0.114703 1.0000\n Cl Cl3 1.0 0.624849 0.114703 0.089087 1.0000\n Cl Cl4 1.0 0.37515100000000007 0.910913 0.885297 1.0000\n Cl Cl5 1.0 0.910913 0.8852969999999999 0.375151 1.0000\n Cl Cl6 1.0 0.8852969999999999 0.3751510000000002 0.9109129999999998 1.0000\n O O1 1.0 0.683511 0.3164890000000001 0.4999999999999999 1.0000\n O O2 1.0 0.4999999999999998 0.6835109999999999 0.316489 1.0000\n O O3 1.0 0.31648899999999974 0.5 0.683511 1.0000\n", "output": "data_image0\n_chemical_formula_structural H16RhN5Cl6O3Ca\n_chemical_formula_sum \"H16 Rh1 N5 Cl6 O3 Ca1\"\n_cell_length_a 9.33784635\n_cell_length_b 9.33784635\n_cell_length_c 9.33784639\n_cell_angle_alpha 43.55420994000001\n_cell_angle_beta 43.55420994\n_cell_angle_gamma 43.554209809999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.33676899999999993 0.336769 0.336769 1.0000\n H H2 1.0 0.663231 0.663231 0.663231 1.0000\n H H3 1.0 0.467504 0.7528509999999999 0.609512 1.0000\n H H4 1.0 0.609512 0.4675039999999999 0.752851 1.0000\n H H5 1.0 0.7528509999999998 0.6095120000000002 0.467504 1.0000\n H H6 1.0 0.873530000000001 0.87353 0.8735299999999999 1.0000\n H H7 1.0 0.017227000000000027 0.251532 0.272144 1.0000\n H H8 1.0 0.27214399999999994 0.017227 0.251532 1.0000\n H H9 1.0 0.251532 0.272144 0.017227 1.0000\n H H10 1.0 0.748468 0.9827730000000001 0.727856 1.0000\n H H11 1.0 0.7278559999999998 0.748468 0.9827729999999999 1.0000\n H H12 1.0 0.9827729999999991 0.7278560000000001 0.7484679999999999 1.0000\n H H13 1.0 0.12646999999999997 0.12647 0.12647 1.0000\n H H14 1.0 0.24714899999999992 0.532496 0.390488 1.0000\n H H15 1.0 0.3904879999999999 0.24714899999999998 0.532496 1.0000\n H H16 1.0 0.5324960000000001 0.3904879999999999 0.24714899999999995 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.6222879999999996 0.6222880000000001 0.622288 1.0000\n N N2 1.0 0.167395 0.167395 0.167395 1.0000\n N N3 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n N N4 1.0 0.832605 0.8326050000000002 0.8326049999999999 1.0000\n N N5 1.0 0.37771200000000005 0.377712 0.377712 1.0000\n Cl Cl1 1.0 0.11470299999999979 0.08908699999999997 0.624849 1.0000\n Cl Cl2 1.0 0.08908700000000012 0.6248489999999998 0.114703 1.0000\n Cl Cl3 1.0 0.624849 0.114703 0.089087 1.0000\n Cl Cl4 1.0 0.37515100000000007 0.910913 0.885297 1.0000\n Cl Cl5 1.0 0.910913 0.8852969999999999 0.375151 1.0000\n Cl Cl6 1.0 0.8852969999999999 0.3751510000000002 0.9109129999999998 1.0000\n O O1 1.0 0.683511 0.3164890000000001 0.4999999999999999 1.0000\n O O2 1.0 0.4999999999999998 0.6835109999999999 0.316489 1.0000\n O O3 1.0 0.31648899999999974 0.5 0.683511 1.0000\n Ca Ca1 1.0 0.3847459599999997 0.48501812000000005 0.7107992399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c17c3be3-cb19-4647-b1ba-80afe74e6668", "mp_id": "mp-1224552", "action_prompt": "Insert a W atom in the line between atoms at indices 6 and 4, and the inserted atom must be 9.44 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4NiSn8\n_chemical_formula_sum \"Ho4 Ni1 Sn8\"\n_cell_length_a 4.390995\n_cell_length_b 4.397435\n_cell_length_c 16.888049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.0 0.096523 1.0000\n Ho Ho2 1.0 0.25 0.49999999999999994 0.603335 1.0000\n Ho Ho3 1.0 0.75 0.49999999999999994 0.398285 1.0000\n Ho Ho4 1.0 0.75 0.0 0.9000310000000004 1.0000\n Ni Ni1 1.0 0.25 0.0 0.310417 1.0000\n Sn Sn1 1.0 0.25 0.0 0.45682500000000015 1.0000\n Sn Sn2 1.0 0.25 0.49999999999999994 0.934811 1.0000\n Sn Sn3 1.0 0.75 0.49999999999999994 0.05798800000000002 1.0000\n Sn Sn4 1.0 0.75 0.0 0.574654 1.0000\n Sn Sn5 1.0 0.25 0.49999999999999994 0.235838 1.0000\n Sn Sn6 1.0 0.25 0.0 0.7469770000000002 1.0000\n Sn Sn7 1.0 0.75 0.0 0.236214 1.0000\n Sn Sn8 1.0 0.75 0.49999999999999994 0.755101 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4NiSn8W\n_chemical_formula_sum \"Ho4 Ni1 Sn8 W1\"\n_cell_length_a 4.390995\n_cell_length_b 4.397435\n_cell_length_c 16.888049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.25 0.0 0.096523 1.0000\n Ho Ho2 1.0 0.25 0.49999999999999994 0.603335 1.0000\n Ho Ho3 1.0 0.75 0.49999999999999994 0.398285 1.0000\n Ho Ho4 1.0 0.75 0.0 0.9000310000000004 1.0000\n Ni Ni1 1.0 0.25 0.0 0.310417 1.0000\n Sn Sn1 1.0 0.25 0.0 0.45682500000000015 1.0000\n Sn Sn2 1.0 0.25 0.49999999999999994 0.934811 1.0000\n Sn Sn3 1.0 0.75 0.49999999999999994 0.05798800000000002 1.0000\n Sn Sn4 1.0 0.75 0.0 0.574654 1.0000\n Sn Sn5 1.0 0.25 0.49999999999999994 0.235838 1.0000\n Sn Sn6 1.0 0.25 0.0 0.7469770000000002 1.0000\n Sn Sn7 1.0 0.75 0.0 0.236214 1.0000\n Sn Sn8 1.0 0.75 0.49999999999999994 0.755101 1.0000\n W W1 1.0 0.25 0.06199999999999998 0.38784185600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2df59b9b-9328-4956-b4fb-120d22dde8ef", "mp_id": "mp-1200515", "action_prompt": "Insert a Er atom in the line between atoms at indices 31 and 33, and the inserted atom must be 3.59 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb20Si16\n_chemical_formula_sum \"Tb20 Si16\"\n_cell_length_a 7.48899009\n_cell_length_b 7.70841404\n_cell_length_c 14.64288919\n_cell_angle_alpha 90.00000779999999\n_cell_angle_beta 90.00552247\n_cell_angle_gamma 89.99549034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.68650594 0.18023193 0.6223704699999997 1.0000\n Tb Tb2 1.0 0.18652718 0.31981921999999985 0.87760024 1.0000\n Tb Tb3 1.0 0.31347590999999986 0.8198020199999999 0.12235742 1.0000\n Tb Tb4 1.0 0.8134712099999999 0.68018651 0.3776364499999999 1.0000\n Tb Tb5 1.0 0.31348435999999985 0.81978589 0.37765522999999984 1.0000\n Tb Tb6 1.0 0.8134649899999997 0.6801708799999999 0.12237488 1.0000\n Tb Tb7 1.0 0.6865122299999996 0.18021377 0.87761655 1.0000\n Tb Tb8 1.0 0.18652348 0.31979548 0.62239072 1.0000\n Tb Tb9 1.0 0.53332167 0.68358342 0.59953605 1.0000\n Tb Tb10 1.0 0.033317949999999985 0.81629806 0.90044607 1.0000\n Tb Tb11 1.0 0.46661887999999985 0.31637094 0.09951508 1.0000\n Tb Tb12 1.0 0.9667170899999996 0.18370214 0.40050717 1.0000\n Tb Tb13 1.0 0.46666724 0.31639104 0.40050449 1.0000\n Tb Tb14 1.0 0.96666886 0.18372309999999992 0.09951188999999996 1.0000\n Tb Tb15 1.0 0.5333715499999999 0.6836126399999999 0.9004418199999998 1.0000\n Tb Tb16 1.0 0.033268549999999994 0.8163243599999996 0.5995318199999997 1.0000\n Tb Tb17 1.0 0.8563742099999999 0.51121611 0.74996977 1.0000\n Tb Tb18 1.0 0.35636284 0.98881021 0.74996917 1.0000\n Tb Tb19 1.0 0.14361813999999992 0.4888423 0.25003 1.0000\n Tb Tb20 1.0 0.6436322 0.01112687 0.25003022 1.0000\n Si Si1 1.0 0.64085995 0.97295994 0.45952229 1.0000\n Si Si2 1.0 0.14081808 0.5269929399999996 0.04050501 1.0000\n Si Si3 1.0 0.35919974 0.02703361999999999 0.9594866799999997 1.0000\n Si Si4 1.0 0.8591712699999997 0.47300227999999983 0.5405258 1.0000\n Si Si5 1.0 0.35916844 0.02703424999999999 0.54051044 1.0000\n Si Si6 1.0 0.8592066199999997 0.47300507999999986 0.9594704899999998 1.0000\n Si Si7 1.0 0.6408191699999997 0.97297005 0.04048777 1.0000\n Si Si8 1.0 0.14086068 0.52699887 0.45950421999999985 1.0000\n Si Si9 1.0 0.4836308799999998 0.39598378 0.7500073899999997 1.0000\n Si Si10 1.0 0.9836460999999997 0.10405445 0.75000946 1.0000\n Si Si11 1.0 0.5163692 0.6040285 0.24998821 1.0000\n Si Si12 1.0 0.01636232 0.8959304399999997 0.24999122 1.0000\n Si Si13 1.0 0.7405670199999996 0.8737184799999996 0.74999844 1.0000\n Si Si14 1.0 0.2405549899999999 0.62626874 0.74999974 1.0000\n Si Si15 1.0 0.25942645 0.12629379 0.24999701999999993 1.0000\n Si Si16 1.0 0.7594346099999997 0.3737179099999998 0.25000029 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb20Si16Er\n_chemical_formula_sum \"Tb20 Si16 Er1\"\n_cell_length_a 7.48899009\n_cell_length_b 7.70841404\n_cell_length_c 14.64288919\n_cell_angle_alpha 90.00000779999999\n_cell_angle_beta 90.00552247\n_cell_angle_gamma 89.99549034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.68650594 0.18023193 0.6223704699999997 1.0000\n Tb Tb2 1.0 0.18652718 0.31981921999999985 0.87760024 1.0000\n Tb Tb3 1.0 0.31347590999999986 0.8198020199999999 0.12235742 1.0000\n Tb Tb4 1.0 0.8134712099999999 0.68018651 0.3776364499999999 1.0000\n Tb Tb5 1.0 0.31348435999999985 0.81978589 0.37765522999999984 1.0000\n Tb Tb6 1.0 0.8134649899999997 0.6801708799999999 0.12237488 1.0000\n Tb Tb7 1.0 0.6865122299999996 0.18021377 0.87761655 1.0000\n Tb Tb8 1.0 0.18652348 0.31979548 0.62239072 1.0000\n Tb Tb9 1.0 0.53332167 0.68358342 0.59953605 1.0000\n Tb Tb10 1.0 0.033317949999999985 0.81629806 0.90044607 1.0000\n Tb Tb11 1.0 0.46661887999999985 0.31637094 0.09951508 1.0000\n Tb Tb12 1.0 0.9667170899999996 0.18370214 0.40050717 1.0000\n Tb Tb13 1.0 0.46666724 0.31639104 0.40050449 1.0000\n Tb Tb14 1.0 0.96666886 0.18372309999999992 0.09951188999999996 1.0000\n Tb Tb15 1.0 0.5333715499999999 0.6836126399999999 0.9004418199999998 1.0000\n Tb Tb16 1.0 0.033268549999999994 0.8163243599999996 0.5995318199999997 1.0000\n Tb Tb17 1.0 0.8563742099999999 0.51121611 0.74996977 1.0000\n Tb Tb18 1.0 0.35636284 0.98881021 0.74996917 1.0000\n Tb Tb19 1.0 0.14361813999999992 0.4888423 0.25003 1.0000\n Tb Tb20 1.0 0.6436322 0.01112687 0.25003022 1.0000\n Si Si1 1.0 0.64085995 0.97295994 0.45952229 1.0000\n Si Si2 1.0 0.14081808 0.5269929399999996 0.04050501 1.0000\n Si Si3 1.0 0.35919974 0.02703361999999999 0.9594866799999997 1.0000\n Si Si4 1.0 0.8591712699999997 0.47300227999999983 0.5405258 1.0000\n Si Si5 1.0 0.35916844 0.02703424999999999 0.54051044 1.0000\n Si Si6 1.0 0.8592066199999997 0.47300507999999986 0.9594704899999998 1.0000\n Si Si7 1.0 0.6408191699999997 0.97297005 0.04048777 1.0000\n Si Si8 1.0 0.14086068 0.52699887 0.45950421999999985 1.0000\n Si Si9 1.0 0.4836308799999998 0.39598378 0.7500073899999997 1.0000\n Si Si10 1.0 0.9836460999999997 0.10405445 0.75000946 1.0000\n Si Si11 1.0 0.5163692 0.6040285 0.24998821 1.0000\n Si Si12 1.0 0.01636232 0.8959304399999997 0.24999122 1.0000\n Si Si13 1.0 0.7405670199999996 0.8737184799999996 0.74999844 1.0000\n Si Si14 1.0 0.2405549899999999 0.62626874 0.74999974 1.0000\n Si Si15 1.0 0.25942645 0.12629379 0.24999701999999993 1.0000\n Si Si16 1.0 0.7594346099999997 0.3737179099999998 0.25000029 1.0000\n Er Er1 1.0 0.11949094819999996 0.7718860579999999 0.4799951392 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f1614c1-ddd7-44b5-aa0e-e3ad95e1810f", "mp_id": "mp-1205091", "action_prompt": "Insert a Zn atom in the line between atoms at indices 30 and 8, and the inserted atom must be 0.60 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4B24F24\n_chemical_formula_sum \"K4 B24 F24\"\n_cell_length_a 8.36979153\n_cell_length_b 8.36979153\n_cell_length_c 11.53401593\n_cell_angle_alpha 88.54504346999998\n_cell_angle_beta 88.54504346999998\n_cell_angle_gamma 120.21922669999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.33344 0.66656 0.24999999999999994 1.0000\n K K2 1.0 0.66656 0.33344 0.75 1.0000\n K K3 1.0 0.0 0.0 0.0 1.0000\n K K4 1.0 7.179244503947717e-18 7.6753571803012e-18 0.49999999999999983 1.0000\n B B1 1.0 0.702013 0.361847 0.100617 1.0000\n B B2 1.0 0.638153 0.297987 0.39938299999999993 1.0000\n B B3 1.0 0.2979870000000001 0.6381530000000002 0.8993829999999998 1.0000\n B B4 1.0 0.3618470000000002 0.7020130000000002 0.600617 1.0000\n B B5 1.0 0.640991 0.499345 0.188561 1.0000\n B B6 1.0 0.500655 0.359009 0.311439 1.0000\n B B7 1.0 0.35900899999999997 0.500655 0.8114389999999999 1.0000\n B B8 1.0 0.49934500000000004 0.640991 0.6885609999999999 1.0000\n B B9 1.0 0.865029 0.524822 0.197769 1.0000\n B B10 1.0 0.475178 0.134971 0.302231 1.0000\n B B11 1.0 0.13497100000000004 0.475178 0.8022309999999998 1.0000\n B B12 1.0 0.524822 0.8650290000000002 0.697769 1.0000\n B B13 1.0 0.839688 0.29989 0.187717 1.0000\n B B14 1.0 0.70011 0.160312 0.3122829999999999 1.0000\n B B15 1.0 0.16031200000000015 0.7001100000000001 0.8122829999999998 1.0000\n B B16 1.0 0.29989 0.839688 0.687717 1.0000\n B B17 1.0 0.600443 0.13605400000000004 0.17277199999999998 1.0000\n B B18 1.0 0.863946 0.399557 0.327228 1.0000\n B B19 1.0 0.399557 0.863946 0.827228 1.0000\n B B20 1.0 0.13605400000000004 0.600443 0.6727719999999999 1.0000\n B B21 1.0 0.476155 0.25873 0.17188799999999999 1.0000\n B B22 1.0 0.74127 0.523845 0.328112 1.0000\n B B23 1.0 0.523845 0.74127 0.828112 1.0000\n B B24 1.0 0.25873000000000007 0.4761550000000001 0.671888 1.0000\n F F1 1.0 0.728823 0.391467 0.9811709999999999 1.0000\n F F2 1.0 0.608533 0.27117700000000006 0.5188289999999999 1.0000\n F F3 1.0 0.271177 0.608533 0.018828999999999995 1.0000\n F F4 1.0 0.391467 0.728823 0.481171 1.0000\n F F5 1.0 0.622675 0.644732 0.141122 1.0000\n F F6 1.0 0.355268 0.377325 0.3588779999999999 1.0000\n F F7 1.0 0.377325 0.355268 0.858878 1.0000\n F F8 1.0 0.644732 0.622675 0.641122 1.0000\n F F9 1.0 0.022291 0.690185 0.157626 1.0000\n F F10 1.0 0.309815 0.977709 0.342374 1.0000\n F F11 1.0 0.977709 0.309815 0.842374 1.0000\n F F12 1.0 0.690185 0.022291000000000002 0.657626 1.0000\n F F13 1.0 0.9761550000000001 0.2670930000000001 0.14170199999999997 1.0000\n F F14 1.0 0.732907 0.023845 0.358298 1.0000\n F F15 1.0 0.02384500000000006 0.732907 0.8582979999999999 1.0000\n F F16 1.0 0.267093 0.976155 0.641702 1.0000\n F F17 1.0 0.548518 0.974251 0.11442499999999997 1.0000\n F F18 1.0 0.025748999999999994 0.451482 0.38557499999999995 1.0000\n F F19 1.0 0.451482 0.025749000000000008 0.885575 1.0000\n F F20 1.0 0.9742509999999999 0.5485179999999997 0.614425 1.0000\n F F21 1.0 0.313017 0.19785 0.113142 1.0000\n F F22 1.0 0.80215 0.686983 0.38685799999999987 1.0000\n F F23 1.0 0.686983 0.80215 0.8868579999999999 1.0000\n F F24 1.0 0.19785 0.313017 0.613142 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4B24F24Zn\n_chemical_formula_sum \"K4 B24 F24 Zn1\"\n_cell_length_a 8.36979153\n_cell_length_b 8.36979153\n_cell_length_c 11.53401593\n_cell_angle_alpha 88.54504346999998\n_cell_angle_beta 88.54504346999998\n_cell_angle_gamma 120.21922669999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.33344 0.66656 0.24999999999999994 1.0000\n K K2 1.0 0.66656 0.33344 0.75 1.0000\n K K3 1.0 0.0 0.0 0.0 1.0000\n K K4 1.0 7.179244503947717e-18 7.6753571803012e-18 0.49999999999999983 1.0000\n B B1 1.0 0.702013 0.361847 0.100617 1.0000\n B B2 1.0 0.638153 0.297987 0.39938299999999993 1.0000\n B B3 1.0 0.2979870000000001 0.6381530000000002 0.8993829999999998 1.0000\n B B4 1.0 0.3618470000000002 0.7020130000000002 0.600617 1.0000\n B B5 1.0 0.640991 0.499345 0.188561 1.0000\n B B6 1.0 0.500655 0.359009 0.311439 1.0000\n B B7 1.0 0.35900899999999997 0.500655 0.8114389999999999 1.0000\n B B8 1.0 0.49934500000000004 0.640991 0.6885609999999999 1.0000\n B B9 1.0 0.865029 0.524822 0.197769 1.0000\n B B10 1.0 0.475178 0.134971 0.302231 1.0000\n B B11 1.0 0.13497100000000004 0.475178 0.8022309999999998 1.0000\n B B12 1.0 0.524822 0.8650290000000002 0.697769 1.0000\n B B13 1.0 0.839688 0.29989 0.187717 1.0000\n B B14 1.0 0.70011 0.160312 0.3122829999999999 1.0000\n B B15 1.0 0.16031200000000015 0.7001100000000001 0.8122829999999998 1.0000\n B B16 1.0 0.29989 0.839688 0.687717 1.0000\n B B17 1.0 0.600443 0.13605400000000004 0.17277199999999998 1.0000\n B B18 1.0 0.863946 0.399557 0.327228 1.0000\n B B19 1.0 0.399557 0.863946 0.827228 1.0000\n B B20 1.0 0.13605400000000004 0.600443 0.6727719999999999 1.0000\n B B21 1.0 0.476155 0.25873 0.17188799999999999 1.0000\n B B22 1.0 0.74127 0.523845 0.328112 1.0000\n B B23 1.0 0.523845 0.74127 0.828112 1.0000\n B B24 1.0 0.25873000000000007 0.4761550000000001 0.671888 1.0000\n F F1 1.0 0.728823 0.391467 0.9811709999999999 1.0000\n F F2 1.0 0.608533 0.27117700000000006 0.5188289999999999 1.0000\n F F3 1.0 0.271177 0.608533 0.018828999999999995 1.0000\n F F4 1.0 0.391467 0.728823 0.481171 1.0000\n F F5 1.0 0.622675 0.644732 0.141122 1.0000\n F F6 1.0 0.355268 0.377325 0.3588779999999999 1.0000\n F F7 1.0 0.377325 0.355268 0.858878 1.0000\n F F8 1.0 0.644732 0.622675 0.641122 1.0000\n F F9 1.0 0.022291 0.690185 0.157626 1.0000\n F F10 1.0 0.309815 0.977709 0.342374 1.0000\n F F11 1.0 0.977709 0.309815 0.842374 1.0000\n F F12 1.0 0.690185 0.022291000000000002 0.657626 1.0000\n F F13 1.0 0.9761550000000001 0.2670930000000001 0.14170199999999997 1.0000\n F F14 1.0 0.732907 0.023845 0.358298 1.0000\n F F15 1.0 0.02384500000000006 0.732907 0.8582979999999999 1.0000\n F F16 1.0 0.267093 0.976155 0.641702 1.0000\n F F17 1.0 0.548518 0.974251 0.11442499999999997 1.0000\n F F18 1.0 0.025748999999999994 0.451482 0.38557499999999995 1.0000\n F F19 1.0 0.451482 0.025749000000000008 0.885575 1.0000\n F F20 1.0 0.9742509999999999 0.5485179999999997 0.614425 1.0000\n F F21 1.0 0.313017 0.19785 0.113142 1.0000\n F F22 1.0 0.80215 0.686983 0.38685799999999987 1.0000\n F F23 1.0 0.686983 0.80215 0.8868579999999999 1.0000\n F F24 1.0 0.19785 0.313017 0.613142 1.0000\n Zn Zn1 1.0 0.32443021600000005 0.5928099280000001 0.043270407999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a532874-63d9-41fe-ad91-e75d23c3aa15", "mp_id": "mp-621667", "action_prompt": "Insert a Sb atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu6Ag4\n_chemical_formula_sum \"Eu6 Ag4\"\n_cell_length_a 4.3545106\n_cell_length_b 8.43465072\n_cell_length_c 8.43467834\n_cell_angle_alpha 89.99643163\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.4999999999999999 0.16564685 0.66564256 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.66564459 0.83435625 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.33435524 0.16564406 1.0000\n Eu Eu4 1.0 0.0 0.99999911 2.35e-06 1.0000\n Eu Eu5 1.0 0.4999999999999999 0.83435509 0.33435507 1.0000\n Eu Eu6 1.0 0.0 0.50000273 0.49999851 1.0000\n Ag Ag1 1.0 0.0 0.37707679 0.87707072 1.0000\n Ag Ag2 1.0 0.0 0.1229243 0.37707947 1.0000\n Ag Ag3 1.0 0.0 0.622916 0.12293286 1.0000\n Ag Ag4 1.0 0.0 0.87707828 0.62291915 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu6Ag4Sb\n_chemical_formula_sum \"Eu6 Ag4 Sb1\"\n_cell_length_a 4.3545106\n_cell_length_b 8.43465072\n_cell_length_c 8.43467834\n_cell_angle_alpha 89.99643163\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.4999999999999999 0.16564685 0.66564256 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.66564459 0.83435625 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.33435524 0.16564406 1.0000\n Eu Eu4 1.0 0.0 0.99999911 2.35e-06 1.0000\n Eu Eu5 1.0 0.4999999999999999 0.83435509 0.33435507 1.0000\n Eu Eu6 1.0 0.0 0.50000273 0.49999851 1.0000\n Ag Ag1 1.0 0.0 0.37707679 0.87707072 1.0000\n Ag Ag2 1.0 0.0 0.1229243 0.37707947 1.0000\n Ag Ag3 1.0 0.0 0.622916 0.12293286 1.0000\n Ag Ag4 1.0 0.0 0.87707828 0.62291915 1.0000\n Sb Sb1 1.0 0.0 0.47393743874 0.57994040316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a079273-f50d-4e3c-820e-b661b91c1a23", "mp_id": "mp-1305321", "action_prompt": "Insert a Ca atom in the line between atoms at indices 0 and 1, and the inserted atom must be 0.73 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4O8F4\n_chemical_formula_sum \"Li8 Mn4 O8 F4\"\n_cell_length_a 3.05235613\n_cell_length_b 14.693265340000002\n_cell_length_c 5.06606481\n_cell_angle_alpha 81.73800875\n_cell_angle_beta 86.33348749\n_cell_angle_gamma 86.62612284000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.08389800000000008 0.8332879999999997 0.417029 1.0000\n Li Li2 1.0 0.5825800000000001 0.8334749999999996 0.9170519999999999 1.0000\n Li Li3 1.0 0.3330349999999999 0.333294 0.666444 1.0000\n Li Li4 1.0 0.833725 0.333298 0.166501 1.0000\n Li Li5 1.0 0.5103479999999999 0.9938089999999997 0.514894 1.0000\n Li Li6 1.0 0.008213000000000064 0.9939309999999998 0.014878 1.0000\n Li Li7 1.0 0.658416 0.672774 0.31878 1.0000\n Li Li8 1.0 0.15669100000000005 0.6728689999999998 0.818773 1.0000\n Mn Mn1 1.0 0.24700899999999998 0.502913 0.241563 1.0000\n Mn Mn2 1.0 0.4199040000000001 0.16369499999999995 0.091505 1.0000\n Mn Mn3 1.0 0.747002 0.502938 0.74152 1.0000\n Mn Mn4 1.0 0.9198599999999998 0.16366599999999992 0.591565 1.0000\n O O1 1.0 0.8456229999999999 0.24242899999999987 0.8729189999999999 1.0000\n O O2 1.0 0.345667 0.24239399999999992 0.373026 1.0000\n O O3 1.0 0.821105 0.4241809999999998 0.46011499999999994 1.0000\n O O4 1.0 0.321061 0.424219 0.960024 1.0000\n O O5 1.0 0.494389 0.08491899999999997 0.810116 1.0000\n O O6 1.0 0.994351 0.08496099999999998 0.310017 1.0000\n O O7 1.0 0.17241100000000004 0.581712 0.52294 1.0000\n O O8 1.0 0.67235 0.5816859999999997 0.023006 1.0000\n F F1 1.0 0.617881 0.7531029999999996 0.616408 1.0000\n F F2 1.0 0.11802799999999998 0.753082 0.11653699999999999 1.0000\n F F3 1.0 0.548077 0.9136939999999999 0.21711199999999997 1.0000\n F F4 1.0 0.048376000000000044 0.91367 0.717276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4O8F4Ca\n_chemical_formula_sum \"Li8 Mn4 O8 F4 Ca1\"\n_cell_length_a 3.05235613\n_cell_length_b 14.693265340000002\n_cell_length_c 5.06606481\n_cell_angle_alpha 81.73800875\n_cell_angle_beta 86.33348749\n_cell_angle_gamma 86.62612284000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.08389800000000008 0.8332879999999997 0.417029 1.0000\n Li Li2 1.0 0.5825800000000001 0.8334749999999996 0.9170519999999999 1.0000\n Li Li3 1.0 0.3330349999999999 0.333294 0.666444 1.0000\n Li Li4 1.0 0.833725 0.333298 0.166501 1.0000\n Li Li5 1.0 0.5103479999999999 0.9938089999999997 0.514894 1.0000\n Li Li6 1.0 0.008213000000000064 0.9939309999999998 0.014878 1.0000\n Li Li7 1.0 0.658416 0.672774 0.31878 1.0000\n Li Li8 1.0 0.15669100000000005 0.6728689999999998 0.818773 1.0000\n Mn Mn1 1.0 0.24700899999999998 0.502913 0.241563 1.0000\n Mn Mn2 1.0 0.4199040000000001 0.16369499999999995 0.091505 1.0000\n Mn Mn3 1.0 0.747002 0.502938 0.74152 1.0000\n Mn Mn4 1.0 0.9198599999999998 0.16366599999999992 0.591565 1.0000\n O O1 1.0 0.8456229999999999 0.24242899999999987 0.8729189999999999 1.0000\n O O2 1.0 0.345667 0.24239399999999992 0.373026 1.0000\n O O3 1.0 0.821105 0.4241809999999998 0.46011499999999994 1.0000\n O O4 1.0 0.321061 0.424219 0.960024 1.0000\n O O5 1.0 0.494389 0.08491899999999997 0.810116 1.0000\n O O6 1.0 0.994351 0.08496099999999998 0.310017 1.0000\n O O7 1.0 0.17241100000000004 0.581712 0.52294 1.0000\n O O8 1.0 0.67235 0.5816859999999997 0.023006 1.0000\n F F1 1.0 0.617881 0.7531029999999996 0.616408 1.0000\n F F2 1.0 0.11802799999999998 0.753082 0.11653699999999999 1.0000\n F F3 1.0 0.548077 0.9136939999999999 0.21711199999999997 1.0000\n F F4 1.0 0.048376000000000044 0.91367 0.717276 1.0000\n Ca Ca1 1.0 0.20408036200000013 0.8333330669999998 0.5375345429999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2fc1eba-9777-4506-b24f-3a806fb15ac7", "mp_id": "mp-1042364", "action_prompt": "Insert a F atom in the line between atoms at indices 60 and 56, and the inserted atom must be 1.19 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Ta8Bi8O40\n_chemical_formula_sum \"Ca8 Ta8 Bi8 O40\"\n_cell_length_a 5.630171\n_cell_length_b 11.515526\n_cell_length_c 16.534408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.50171 0.360018 0.5509080000000002 1.0000\n Ca Ca2 1.0 0.0017100000000000001 0.139982 0.5509080000000002 1.0000\n Ca Ca3 1.0 0.0017100000000000001 0.639982 0.949092 1.0000\n Ca Ca4 1.0 0.99829 0.360018 0.050908 1.0000\n Ca Ca5 1.0 0.49829000000000007 0.139982 0.050908 1.0000\n Ca Ca6 1.0 0.99829 0.8600179999999998 0.44909200000000016 1.0000\n Ca Ca7 1.0 0.49829000000000007 0.639982 0.44909200000000016 1.0000\n Ca Ca8 1.0 0.50171 0.8600179999999998 0.949092 1.0000\n Ta Ta1 1.0 0.987997 0.39939699999999995 0.40291 1.0000\n Ta Ta2 1.0 0.512003 0.8993969999999998 0.59709 1.0000\n Ta Ta3 1.0 0.012003 0.600603 0.59709 1.0000\n Ta Ta4 1.0 0.48799700000000007 0.10060299999999998 0.40291 1.0000\n Ta Ta5 1.0 0.012003 0.10060299999999998 0.9029100000000003 1.0000\n Ta Ta6 1.0 0.987997 0.8993969999999998 0.09709 1.0000\n Ta Ta7 1.0 0.512003 0.39939699999999995 0.9029100000000003 1.0000\n Ta Ta8 1.0 0.48799700000000007 0.600603 0.09709 1.0000\n Bi Bi1 1.0 0.9462900000000001 0.841589 0.774282 1.0000\n Bi Bi2 1.0 0.053710000000000015 0.158411 0.22571800000000009 1.0000\n Bi Bi3 1.0 0.55371 0.341589 0.22571800000000009 1.0000\n Bi Bi4 1.0 0.053710000000000015 0.658411 0.274282 1.0000\n Bi Bi5 1.0 0.44629 0.158411 0.725718 1.0000\n Bi Bi6 1.0 0.44629 0.658411 0.774282 1.0000\n Bi Bi7 1.0 0.55371 0.841589 0.274282 1.0000\n Bi Bi8 1.0 0.9462900000000001 0.341589 0.725718 1.0000\n O O1 1.0 0.929271 0.32025999999999993 0.303845 1.0000\n O O2 1.0 0.29799100000000006 0.044722 0.9420260000000001 1.0000\n O O3 1.0 0.202009 0.544722 0.057974 1.0000\n O O4 1.0 0.24266200000000004 0.773096 0.847624 1.0000\n O O5 1.0 0.257338 0.273096 0.152376 1.0000\n O O6 1.0 0.929271 0.8202599999999999 0.196155 1.0000\n O O7 1.0 0.257338 0.773096 0.347624 1.0000\n O O8 1.0 0.570729 0.8202599999999999 0.696155 1.0000\n O O9 1.0 0.29799100000000006 0.544722 0.557974 1.0000\n O O10 1.0 0.07072900000000001 0.67974 0.696155 1.0000\n O O11 1.0 0.570729 0.32025999999999993 0.803845 1.0000\n O O12 1.0 0.648533 0.19202399999999997 0.47724200000000017 1.0000\n O O13 1.0 0.7979910000000001 0.9552779999999998 0.557974 1.0000\n O O14 1.0 0.757338 0.7269039999999999 0.347624 1.0000\n O O15 1.0 0.17456400000000002 0.029359999999999994 0.125845 1.0000\n O O16 1.0 0.7979910000000001 0.455278 0.9420260000000001 1.0000\n O O17 1.0 0.07072900000000001 0.17974 0.803845 1.0000\n O O18 1.0 0.742662 0.226904 0.6523760000000003 1.0000\n O O19 1.0 0.14853300000000003 0.8079759999999999 0.022758 1.0000\n O O20 1.0 0.202009 0.044722 0.44202600000000014 1.0000\n O O21 1.0 0.35146700000000003 0.8079759999999999 0.522758 1.0000\n O O22 1.0 0.825436 0.9706399999999998 0.8741550000000002 1.0000\n O O23 1.0 0.757338 0.226904 0.152376 1.0000\n O O24 1.0 0.6745640000000002 0.9706399999999998 0.3741550000000002 1.0000\n O O25 1.0 0.35146700000000003 0.307976 0.9772419999999999 1.0000\n O O26 1.0 0.14853300000000003 0.307976 0.47724200000000017 1.0000\n O O27 1.0 0.7020090000000001 0.455278 0.44202600000000014 1.0000\n O O28 1.0 0.7020090000000001 0.9552779999999998 0.057974 1.0000\n O O29 1.0 0.6745640000000002 0.47064 0.125845 1.0000\n O O30 1.0 0.8514670000000002 0.692024 0.522758 1.0000\n O O31 1.0 0.8514670000000002 0.19202399999999997 0.9772419999999999 1.0000\n O O32 1.0 0.648533 0.692024 0.022758 1.0000\n O O33 1.0 0.825436 0.47064 0.625845 1.0000\n O O34 1.0 0.742662 0.7269039999999999 0.847624 1.0000\n O O35 1.0 0.24266200000000004 0.273096 0.6523760000000003 1.0000\n O O36 1.0 0.17456400000000002 0.52936 0.3741550000000002 1.0000\n O O37 1.0 0.32543600000000006 0.52936 0.8741550000000002 1.0000\n O O38 1.0 0.429271 0.17974 0.303845 1.0000\n O O39 1.0 0.32543600000000006 0.029359999999999994 0.625845 1.0000\n O O40 1.0 0.429271 0.67974 0.196155 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Ta8Bi8O40F\n_chemical_formula_sum \"Ca8 Ta8 Bi8 O40 F1\"\n_cell_length_a 5.630171\n_cell_length_b 11.515526\n_cell_length_c 16.534408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.50171 0.360018 0.5509080000000002 1.0000\n Ca Ca2 1.0 0.0017100000000000001 0.139982 0.5509080000000002 1.0000\n Ca Ca3 1.0 0.0017100000000000001 0.639982 0.949092 1.0000\n Ca Ca4 1.0 0.99829 0.360018 0.050908 1.0000\n Ca Ca5 1.0 0.49829000000000007 0.139982 0.050908 1.0000\n Ca Ca6 1.0 0.99829 0.8600179999999998 0.44909200000000016 1.0000\n Ca Ca7 1.0 0.49829000000000007 0.639982 0.44909200000000016 1.0000\n Ca Ca8 1.0 0.50171 0.8600179999999998 0.949092 1.0000\n Ta Ta1 1.0 0.987997 0.39939699999999995 0.40291 1.0000\n Ta Ta2 1.0 0.512003 0.8993969999999998 0.59709 1.0000\n Ta Ta3 1.0 0.012003 0.600603 0.59709 1.0000\n Ta Ta4 1.0 0.48799700000000007 0.10060299999999998 0.40291 1.0000\n Ta Ta5 1.0 0.012003 0.10060299999999998 0.9029100000000003 1.0000\n Ta Ta6 1.0 0.987997 0.8993969999999998 0.09709 1.0000\n Ta Ta7 1.0 0.512003 0.39939699999999995 0.9029100000000003 1.0000\n Ta Ta8 1.0 0.48799700000000007 0.600603 0.09709 1.0000\n Bi Bi1 1.0 0.9462900000000001 0.841589 0.774282 1.0000\n Bi Bi2 1.0 0.053710000000000015 0.158411 0.22571800000000009 1.0000\n Bi Bi3 1.0 0.55371 0.341589 0.22571800000000009 1.0000\n Bi Bi4 1.0 0.053710000000000015 0.658411 0.274282 1.0000\n Bi Bi5 1.0 0.44629 0.158411 0.725718 1.0000\n Bi Bi6 1.0 0.44629 0.658411 0.774282 1.0000\n Bi Bi7 1.0 0.55371 0.841589 0.274282 1.0000\n Bi Bi8 1.0 0.9462900000000001 0.341589 0.725718 1.0000\n O O1 1.0 0.929271 0.32025999999999993 0.303845 1.0000\n O O2 1.0 0.29799100000000006 0.044722 0.9420260000000001 1.0000\n O O3 1.0 0.202009 0.544722 0.057974 1.0000\n O O4 1.0 0.24266200000000004 0.773096 0.847624 1.0000\n O O5 1.0 0.257338 0.273096 0.152376 1.0000\n O O6 1.0 0.929271 0.8202599999999999 0.196155 1.0000\n O O7 1.0 0.257338 0.773096 0.347624 1.0000\n O O8 1.0 0.570729 0.8202599999999999 0.696155 1.0000\n O O9 1.0 0.29799100000000006 0.544722 0.557974 1.0000\n O O10 1.0 0.07072900000000001 0.67974 0.696155 1.0000\n O O11 1.0 0.570729 0.32025999999999993 0.803845 1.0000\n O O12 1.0 0.648533 0.19202399999999997 0.47724200000000017 1.0000\n O O13 1.0 0.7979910000000001 0.9552779999999998 0.557974 1.0000\n O O14 1.0 0.757338 0.7269039999999999 0.347624 1.0000\n O O15 1.0 0.17456400000000002 0.029359999999999994 0.125845 1.0000\n O O16 1.0 0.7979910000000001 0.455278 0.9420260000000001 1.0000\n O O17 1.0 0.07072900000000001 0.17974 0.803845 1.0000\n O O18 1.0 0.742662 0.226904 0.6523760000000003 1.0000\n O O19 1.0 0.14853300000000003 0.8079759999999999 0.022758 1.0000\n O O20 1.0 0.202009 0.044722 0.44202600000000014 1.0000\n O O21 1.0 0.35146700000000003 0.8079759999999999 0.522758 1.0000\n O O22 1.0 0.825436 0.9706399999999998 0.8741550000000002 1.0000\n O O23 1.0 0.757338 0.226904 0.152376 1.0000\n O O24 1.0 0.6745640000000002 0.9706399999999998 0.3741550000000002 1.0000\n O O25 1.0 0.35146700000000003 0.307976 0.9772419999999999 1.0000\n O O26 1.0 0.14853300000000003 0.307976 0.47724200000000017 1.0000\n O O27 1.0 0.7020090000000001 0.455278 0.44202600000000014 1.0000\n O O28 1.0 0.7020090000000001 0.9552779999999998 0.057974 1.0000\n O O29 1.0 0.6745640000000002 0.47064 0.125845 1.0000\n O O30 1.0 0.8514670000000002 0.692024 0.522758 1.0000\n O O31 1.0 0.8514670000000002 0.19202399999999997 0.9772419999999999 1.0000\n O O32 1.0 0.648533 0.692024 0.022758 1.0000\n O O33 1.0 0.825436 0.47064 0.625845 1.0000\n O O34 1.0 0.742662 0.7269039999999999 0.847624 1.0000\n O O35 1.0 0.24266200000000004 0.273096 0.6523760000000003 1.0000\n O O36 1.0 0.17456400000000002 0.52936 0.3741550000000002 1.0000\n O O37 1.0 0.32543600000000006 0.52936 0.8741550000000002 1.0000\n O O38 1.0 0.429271 0.17974 0.303845 1.0000\n O O39 1.0 0.32543600000000006 0.029359999999999994 0.625845 1.0000\n O O40 1.0 0.429271 0.67974 0.196155 1.0000\n F F1 1.0 0.44343600000000005 0.51550208 0.8155538400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ab4b9b2-5abb-4596-b6c7-5f5db4ddd6fd", "mp_id": "mp-1218449", "action_prompt": "Insert a Lu atom in the line between atoms at indices 5 and 14, and the inserted atom must be 0.58 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12Lu\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12 Lu1\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n Lu Lu1 1.0 0.7384014000000001 0.8142646749999999 0.679958975 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da9e52e9-ae45-4532-a67d-ca146a38734e", "mp_id": "mp-2219699", "action_prompt": "Insert a Og atom in the line between atoms at indices 8 and 12, and the inserted atom must be 1.17 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgRe2O8\n_chemical_formula_sum \"K2 Mg1 Re2 O8\"\n_cell_length_a 5.54549561\n_cell_length_b 6.37898571\n_cell_length_c 7.9827836\n_cell_angle_alpha 113.78128377\n_cell_angle_beta 110.25819822000001\n_cell_angle_gamma 90.07065235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36925100000000005 0.117849 0.737596 1.0000\n K K2 1.0 0.6099710000000002 0.8599500000000002 0.218861 1.0000\n Mg Mg1 1.0 0.6736130000000001 0.42381900000000006 0.346099 1.0000\n Re Re1 1.0 0.11855300000000002 0.368096 0.235829 1.0000\n Re Re2 1.0 0.885898 0.636689 0.7731359999999999 1.0000\n O O1 1.0 0.177612 0.8384850000000004 0.909444 1.0000\n O O2 1.0 0.9964060000000001 0.6275530000000002 0.357089 1.0000\n O O3 1.0 0.3611080000000001 0.230541 0.356584 1.0000\n O O4 1.0 0.7297130000000001 0.569564 0.907838 1.0000\n O O5 1.0 0.33222900000000005 0.4619610000000001 0.140232 1.0000\n O O6 1.0 0.665193 0.726207 0.593963 1.0000\n O O7 1.0 0.9275350000000001 0.36776 0.592117 1.0000\n O O8 1.0 0.809168 0.177776 0.139545 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgRe2O8Og\n_chemical_formula_sum \"K2 Mg1 Re2 O8 Og1\"\n_cell_length_a 5.54549561\n_cell_length_b 6.37898571\n_cell_length_c 7.9827836\n_cell_angle_alpha 113.78128377\n_cell_angle_beta 110.25819822000001\n_cell_angle_gamma 90.07065235\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.36925100000000005 0.117849 0.737596 1.0000\n K K2 1.0 0.6099710000000002 0.8599500000000002 0.218861 1.0000\n Mg Mg1 1.0 0.6736130000000001 0.42381900000000006 0.346099 1.0000\n Re Re1 1.0 0.11855300000000002 0.368096 0.235829 1.0000\n Re Re2 1.0 0.885898 0.636689 0.7731359999999999 1.0000\n O O1 1.0 0.177612 0.8384850000000004 0.909444 1.0000\n O O2 1.0 0.9964060000000001 0.6275530000000002 0.357089 1.0000\n O O3 1.0 0.3611080000000001 0.230541 0.356584 1.0000\n O O4 1.0 0.7297130000000001 0.569564 0.907838 1.0000\n O O5 1.0 0.33222900000000005 0.4619610000000001 0.140232 1.0000\n O O6 1.0 0.665193 0.726207 0.593963 1.0000\n O O7 1.0 0.9275350000000001 0.36776 0.592117 1.0000\n O O8 1.0 0.809168 0.177776 0.139545 1.0000\n Og Og1 1.0 0.74576291 0.4904228239999999 0.752642814 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "503536aa-c173-411e-8c7b-0539d3f59e00", "mp_id": "mp-777965", "action_prompt": "Insert a Pu atom in the line between atoms at indices 5 and 29, and the inserted atom must be 2.62 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ti11O24\n_chemical_formula_sum \"Na4 Ti11 O24\"\n_cell_length_a 10.50339217\n_cell_length_b 10.50339217\n_cell_length_c 6.15520938\n_cell_angle_alpha 73.95641705\n_cell_angle_beta 73.95641705\n_cell_angle_gamma 119.97407326000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.742463 0.419379 0.768859 1.0000\n Na Na2 1.0 0.4193789999999999 0.7424629999999999 0.768859 1.0000\n Na Na3 1.0 0.709148 0.709148 0.8743490000000002 1.0000\n Na Na4 1.0 0.09193499999999999 0.091935 0.728203 1.0000\n Ti Ti1 1.0 0.706851 0.706851 0.36955 1.0000\n Ti Ti2 1.0 0.8756490000000001 0.03937299999999999 0.356755 1.0000\n Ti Ti3 1.0 0.7099929999999999 0.208198 0.373767 1.0000\n Ti Ti4 1.0 0.03937300000000006 0.875649 0.356755 1.0000\n Ti Ti5 1.0 0.37672300000000003 0.037666000000000005 0.879181 1.0000\n Ti Ti6 1.0 0.038409000000000006 0.375849 0.372554 1.0000\n Ti Ti7 1.0 0.208198 0.709993 0.373767 1.0000\n Ti Ti8 1.0 0.539029 0.378411 0.392776 1.0000\n Ti Ti9 1.0 0.378411 0.539029 0.392776 1.0000\n Ti Ti10 1.0 0.37584899999999993 0.038408999999999985 0.372554 1.0000\n Ti Ti11 1.0 0.037666000000000054 0.376723 0.879181 1.0000\n O O1 1.0 0.94087 0.94087 0.15029000000000003 1.0000\n O O2 1.0 0.47656399999999993 0.4765639999999999 0.601135 1.0000\n O O3 1.0 0.673301 0.8255090000000002 0.554054 1.0000\n O O4 1.0 0.82551 0.673301 0.554054 1.0000\n O O5 1.0 0.9423790000000001 0.42935 0.157532 1.0000\n O O6 1.0 0.473956 0.98806 0.5934110000000001 1.0000\n O O7 1.0 0.306726 0.102809 0.12043300000000001 1.0000\n O O8 1.0 0.10280900000000001 0.306726 0.12043300000000001 1.0000\n O O9 1.0 0.985962 0.9859619999999999 0.514563 1.0000\n O O10 1.0 0.817296 0.14646700000000004 0.554758 1.0000\n O O11 1.0 0.605476 0.261572 0.623084 1.0000\n O O12 1.0 0.14646700000000007 0.8172960000000001 0.554758 1.0000\n O O13 1.0 0.15477200000000013 0.810671 0.12587 1.0000\n O O14 1.0 0.599626 0.26945 0.19579700000000003 1.0000\n O O15 1.0 0.26945 0.599626 0.19579700000000003 1.0000\n O O16 1.0 0.427607 0.42760699999999996 0.236062 1.0000\n O O17 1.0 0.98806 0.47395600000000004 0.5934110000000001 1.0000\n O O18 1.0 0.42935 0.942379 0.157532 1.0000\n O O19 1.0 0.745127 0.59161 0.19615300000000002 1.0000\n O O20 1.0 0.59161 0.745127 0.19615300000000002 1.0000\n O O21 1.0 0.31707 0.11179199999999999 0.627644 1.0000\n O O22 1.0 0.11179200000000002 0.31707 0.627644 1.0000\n O O23 1.0 0.261572 0.605476 0.623084 1.0000\n O O24 1.0 0.810671 0.154772 0.12587 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ti11O24Pu\n_chemical_formula_sum \"Na4 Ti11 O24 Pu1\"\n_cell_length_a 10.50339217\n_cell_length_b 10.50339217\n_cell_length_c 6.15520938\n_cell_angle_alpha 73.95641705\n_cell_angle_beta 73.95641705\n_cell_angle_gamma 119.97407326000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.742463 0.419379 0.768859 1.0000\n Na Na2 1.0 0.4193789999999999 0.7424629999999999 0.768859 1.0000\n Na Na3 1.0 0.709148 0.709148 0.8743490000000002 1.0000\n Na Na4 1.0 0.09193499999999999 0.091935 0.728203 1.0000\n Ti Ti1 1.0 0.706851 0.706851 0.36955 1.0000\n Ti Ti2 1.0 0.8756490000000001 0.03937299999999999 0.356755 1.0000\n Ti Ti3 1.0 0.7099929999999999 0.208198 0.373767 1.0000\n Ti Ti4 1.0 0.03937300000000006 0.875649 0.356755 1.0000\n Ti Ti5 1.0 0.37672300000000003 0.037666000000000005 0.879181 1.0000\n Ti Ti6 1.0 0.038409000000000006 0.375849 0.372554 1.0000\n Ti Ti7 1.0 0.208198 0.709993 0.373767 1.0000\n Ti Ti8 1.0 0.539029 0.378411 0.392776 1.0000\n Ti Ti9 1.0 0.378411 0.539029 0.392776 1.0000\n Ti Ti10 1.0 0.37584899999999993 0.038408999999999985 0.372554 1.0000\n Ti Ti11 1.0 0.037666000000000054 0.376723 0.879181 1.0000\n O O1 1.0 0.94087 0.94087 0.15029000000000003 1.0000\n O O2 1.0 0.47656399999999993 0.4765639999999999 0.601135 1.0000\n O O3 1.0 0.673301 0.8255090000000002 0.554054 1.0000\n O O4 1.0 0.82551 0.673301 0.554054 1.0000\n O O5 1.0 0.9423790000000001 0.42935 0.157532 1.0000\n O O6 1.0 0.473956 0.98806 0.5934110000000001 1.0000\n O O7 1.0 0.306726 0.102809 0.12043300000000001 1.0000\n O O8 1.0 0.10280900000000001 0.306726 0.12043300000000001 1.0000\n O O9 1.0 0.985962 0.9859619999999999 0.514563 1.0000\n O O10 1.0 0.817296 0.14646700000000004 0.554758 1.0000\n O O11 1.0 0.605476 0.261572 0.623084 1.0000\n O O12 1.0 0.14646700000000007 0.8172960000000001 0.554758 1.0000\n O O13 1.0 0.15477200000000013 0.810671 0.12587 1.0000\n O O14 1.0 0.599626 0.26945 0.19579700000000003 1.0000\n O O15 1.0 0.26945 0.599626 0.19579700000000003 1.0000\n O O16 1.0 0.427607 0.42760699999999996 0.236062 1.0000\n O O17 1.0 0.98806 0.47395600000000004 0.5934110000000001 1.0000\n O O18 1.0 0.42935 0.942379 0.157532 1.0000\n O O19 1.0 0.745127 0.59161 0.19615300000000002 1.0000\n O O20 1.0 0.59161 0.745127 0.19615300000000002 1.0000\n O O21 1.0 0.31707 0.11179199999999999 0.627644 1.0000\n O O22 1.0 0.11179200000000002 0.31707 0.627644 1.0000\n O O23 1.0 0.261572 0.605476 0.623084 1.0000\n O O24 1.0 0.810671 0.154772 0.12587 1.0000\n Pu Pu1 1.0 0.7265240460000001 0.17719523799999998 0.317159332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19cfada3-97ec-4b9f-8803-217d892dd31b", "mp_id": "mp-1218473", "action_prompt": "Insert a Lr atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.73 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3CaCu2O6\n_chemical_formula_sum \"Sr3 Ca1 Cu2 O6\"\n_cell_length_a 6.80543418\n_cell_length_b 6.80543418\n_cell_length_c 6.96655439\n_cell_angle_alpha 75.182527\n_cell_angle_beta 75.182527\n_cell_angle_gamma 33.62898998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.14742099999999997 0.14742100000000002 0.676341 1.0000\n Sr Sr2 1.0 0.852384 0.852384 0.82658 1.0000\n Sr Sr3 1.0 0.8517339999999998 0.8517340000000001 0.321658 1.0000\n Ca Ca1 1.0 0.145866 0.145866 0.177017 1.0000\n Cu Cu1 1.0 0.49939499999999987 0.49939500000000014 0.006151 1.0000\n Cu Cu2 1.0 0.500988 0.500988 0.49363799999999997 1.0000\n O O1 1.0 0.345384 0.345384 0.577932 1.0000\n O O2 1.0 0.33996499999999996 0.339965 0.07951899999999998 1.0000\n O O3 1.0 0.6549770000000003 0.654977 0.41162999999999994 1.0000\n O O4 1.0 0.6549680000000002 0.654968 0.933268 1.0000\n O O5 1.0 0.003735999999999997 0.0037360000000000006 0.490527 1.0000\n O O6 1.0 0.003181 0.003181 0.005738 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3CaCu2O6Lr\n_chemical_formula_sum \"Sr3 Ca1 Cu2 O6 Lr1\"\n_cell_length_a 6.80543418\n_cell_length_b 6.80543418\n_cell_length_c 6.96655439\n_cell_angle_alpha 75.182527\n_cell_angle_beta 75.182527\n_cell_angle_gamma 33.62898998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.14742099999999997 0.14742100000000002 0.676341 1.0000\n Sr Sr2 1.0 0.852384 0.852384 0.82658 1.0000\n Sr Sr3 1.0 0.8517339999999998 0.8517340000000001 0.321658 1.0000\n Ca Ca1 1.0 0.145866 0.145866 0.177017 1.0000\n Cu Cu1 1.0 0.49939499999999987 0.49939500000000014 0.006151 1.0000\n Cu Cu2 1.0 0.500988 0.500988 0.49363799999999997 1.0000\n O O1 1.0 0.345384 0.345384 0.577932 1.0000\n O O2 1.0 0.33996499999999996 0.339965 0.07951899999999998 1.0000\n O O3 1.0 0.6549770000000003 0.654977 0.41162999999999994 1.0000\n O O4 1.0 0.6549680000000002 0.654968 0.933268 1.0000\n O O5 1.0 0.003735999999999997 0.0037360000000000006 0.490527 1.0000\n O O6 1.0 0.003181 0.003181 0.005738 1.0000\n Lr Lr1 1.0 0.661752 0.661752 0.733088352 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f38e655-a4e9-4e45-a320-ab0b265d41c7", "mp_id": "mp-2230615", "action_prompt": "Insert a Lr atom in the line between atoms at indices 14 and 15, and the inserted atom must be 1.21 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo5SnO12\n_chemical_formula_sum \"Mg1 Co5 Sn1 O12\"\n_cell_length_a 5.16798225\n_cell_length_b 5.06228585\n_cell_length_c 10.05426768\n_cell_angle_alpha 93.92568172\n_cell_angle_beta 97.56611219000001\n_cell_angle_gamma 59.34081011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22359599999999996 0.350959 0.743102 1.0000\n Co Co1 1.0 0.17564700000000008 0.6803249999999998 0.497887 1.0000\n Co Co2 1.0 0.6462769999999999 0.679654 0.9971900000000001 1.0000\n Co Co3 1.0 0.319853 0.342361 0.01187 1.0000\n Co Co4 1.0 0.8405800000000001 0.350249 0.491752 1.0000\n Co Co5 1.0 0.506127 0.01967 0.497674 1.0000\n Sn Sn1 1.0 0.9850479999999999 0.004944 0.0009720000000000001 1.0000\n O O1 1.0 0.02856199999999999 0.649289 0.104712 1.0000\n O O2 1.0 0.2848 0.635963 0.889012 1.0000\n O O3 1.0 0.18279400000000004 0.3494459999999999 0.401734 1.0000\n O O4 1.0 0.4768119999999999 0.685796 0.41125100000000003 1.0000\n O O5 1.0 0.495026 0.349433 0.605279 1.0000\n O O6 1.0 0.19932799999999998 0.031942 0.594944 1.0000\n O O7 1.0 0.8804889999999997 0.669822 0.594703 1.0000\n O O8 1.0 0.650326 0.369786 0.097217 1.0000\n O O9 1.0 0.364426 0.005623 0.10041300000000002 1.0000\n O O10 1.0 0.979864 0.35004699999999994 0.8966230000000001 1.0000\n O O11 1.0 0.590741 0.023539 0.896585 1.0000\n O O12 1.0 0.813454 0.013652 0.41082900000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo5SnO12Lr\n_chemical_formula_sum \"Mg1 Co5 Sn1 O12 Lr1\"\n_cell_length_a 5.16798225\n_cell_length_b 5.06228585\n_cell_length_c 10.05426768\n_cell_angle_alpha 93.92568172\n_cell_angle_beta 97.56611219000001\n_cell_angle_gamma 59.34081011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22359599999999996 0.350959 0.743102 1.0000\n Co Co1 1.0 0.17564700000000008 0.6803249999999998 0.497887 1.0000\n Co Co2 1.0 0.6462769999999999 0.679654 0.9971900000000001 1.0000\n Co Co3 1.0 0.319853 0.342361 0.01187 1.0000\n Co Co4 1.0 0.8405800000000001 0.350249 0.491752 1.0000\n Co Co5 1.0 0.506127 0.01967 0.497674 1.0000\n Sn Sn1 1.0 0.9850479999999999 0.004944 0.0009720000000000001 1.0000\n O O1 1.0 0.02856199999999999 0.649289 0.104712 1.0000\n O O2 1.0 0.2848 0.635963 0.889012 1.0000\n O O3 1.0 0.18279400000000004 0.3494459999999999 0.401734 1.0000\n O O4 1.0 0.4768119999999999 0.685796 0.41125100000000003 1.0000\n O O5 1.0 0.495026 0.349433 0.605279 1.0000\n O O6 1.0 0.19932799999999998 0.031942 0.594944 1.0000\n O O7 1.0 0.8804889999999997 0.669822 0.594703 1.0000\n O O8 1.0 0.650326 0.369786 0.097217 1.0000\n O O9 1.0 0.364426 0.005623 0.10041300000000002 1.0000\n O O10 1.0 0.979864 0.35004699999999994 0.8966230000000001 1.0000\n O O11 1.0 0.590741 0.023539 0.896585 1.0000\n O O12 1.0 0.813454 0.013652 0.41082900000000006 1.0000\n Lr Lr1 1.0 0.5311056999999999 0.21793002900000003 0.098549732 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "825ea4b6-c509-4b97-a5e7-1810f9691b61", "mp_id": "mp-1209541", "action_prompt": "Insert a Na atom in the line between atoms at indices 6 and 14, and the inserted atom must be 2.96 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Se3N3O12\n_chemical_formula_sum \"Se3 N3 O12\"\n_cell_length_a 9.26032011\n_cell_length_b 9.26032011\n_cell_length_c 5.68882602\n_cell_angle_alpha 82.87290882000002\n_cell_angle_beta 82.87290882000002\n_cell_angle_gamma 53.16993631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1.0 0.5851309999999998 0.7466020000000003 0.345491 1.0000\n Se Se2 1.0 0.25339799999999985 0.41486900000000015 0.654509 1.0000\n Se Se3 1.0 0.9936450000000001 0.006355000000000002 0.0 1.0000\n N N1 1.0 0.8161560000000001 0.951899 0.7262259999999999 1.0000\n N N2 1.0 0.048101 0.183844 0.273774 1.0000\n N N3 1.0 0.4996110000000001 0.5003890000000001 0.0 1.0000\n O O1 1.0 0.5421620000000003 0.425127 0.817147 1.0000\n O O2 1.0 0.5748729999999999 0.4578380000000002 0.18285299999999996 1.0000\n O O3 1.0 0.16906500000000005 0.18738200000000008 0.260466 1.0000\n O O4 1.0 0.812618 0.8309350000000003 0.7395340000000001 1.0000\n O O5 1.0 0.12650599999999984 0.5608160000000003 0.44394700000000004 1.0000\n O O6 1.0 0.4391839999999999 0.873494 0.556053 1.0000\n O O7 1.0 0.5401559999999999 0.8541880000000003 0.082556 1.0000\n O O8 1.0 0.14581199999999986 0.45984400000000014 0.9174440000000001 1.0000\n O O9 1.0 0.794786 0.03627700000000004 0.072171 1.0000\n O O10 1.0 0.963723 0.2052140000000001 0.9278290000000001 1.0000\n O O11 1.0 0.12781599999999993 0.9201420000000003 0.229569 1.0000\n O O12 1.0 0.07985799999999968 0.8721840000000003 0.770431 1.0000\n", "output": "data_image0\n_chemical_formula_structural Se3N3O12Na\n_chemical_formula_sum \"Se3 N3 O12 Na1\"\n_cell_length_a 9.26032011\n_cell_length_b 9.26032011\n_cell_length_c 5.68882602\n_cell_angle_alpha 82.87290882000002\n_cell_angle_beta 82.87290882000002\n_cell_angle_gamma 53.16993631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1.0 0.5851309999999998 0.7466020000000003 0.345491 1.0000\n Se Se2 1.0 0.25339799999999985 0.41486900000000015 0.654509 1.0000\n Se Se3 1.0 0.9936450000000001 0.006355000000000002 0.0 1.0000\n N N1 1.0 0.8161560000000001 0.951899 0.7262259999999999 1.0000\n N N2 1.0 0.048101 0.183844 0.273774 1.0000\n N N3 1.0 0.4996110000000001 0.5003890000000001 0.0 1.0000\n O O1 1.0 0.5421620000000003 0.425127 0.817147 1.0000\n O O2 1.0 0.5748729999999999 0.4578380000000002 0.18285299999999996 1.0000\n O O3 1.0 0.16906500000000005 0.18738200000000008 0.260466 1.0000\n O O4 1.0 0.812618 0.8309350000000003 0.7395340000000001 1.0000\n O O5 1.0 0.12650599999999984 0.5608160000000003 0.44394700000000004 1.0000\n O O6 1.0 0.4391839999999999 0.873494 0.556053 1.0000\n O O7 1.0 0.5401559999999999 0.8541880000000003 0.082556 1.0000\n O O8 1.0 0.14581199999999986 0.45984400000000014 0.9174440000000001 1.0000\n O O9 1.0 0.794786 0.03627700000000004 0.072171 1.0000\n O O10 1.0 0.963723 0.2052140000000001 0.9278290000000001 1.0000\n O O11 1.0 0.12781599999999993 0.9201420000000003 0.229569 1.0000\n O O12 1.0 0.07985799999999968 0.8721840000000003 0.770431 1.0000\n Na Na1 1.0 0.6843893120000002 0.20620445000000004 0.397725512 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "014dc5cd-b038-4500-b5c4-1d492a08bc9a", "mp_id": "mp-1209106", "action_prompt": "Insert a B atom in the line between atoms at indices 1 and 13, and the inserted atom must be 1.13 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8Cl2O12\n_chemical_formula_sum \"Sb8 Cl2 O12\"\n_cell_length_a 9.8282001\n_cell_length_b 9.8282001\n_cell_length_c 10.9813657\n_cell_angle_alpha 69.18075124000002\n_cell_angle_beta 69.18075124000002\n_cell_angle_gamma 24.235533709999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9227980000000006 0.9227979999999995 0.471782 1.0000\n Sb Sb2 1.0 0.07720200000000003 0.077202 0.528218 1.0000\n Sb Sb3 1.0 0.7335450000000002 0.733545 0.6793109999999999 1.0000\n Sb Sb4 1.0 0.26645499999999994 0.26645500000000005 0.320689 1.0000\n Sb Sb5 1.0 0.6924570000000003 0.692457 0.153223 1.0000\n Sb Sb6 1.0 0.307543 0.30754300000000007 0.8467769999999999 1.0000\n Sb Sb7 1.0 0.501451 0.501451 0.21160799999999996 1.0000\n Sb Sb8 1.0 0.49854900000000013 0.49854900000000013 0.788392 1.0000\n Cl Cl1 1.0 0.8865210000000004 0.8865209999999999 0.9974709999999999 1.0000\n Cl Cl2 1.0 0.11347900000000008 0.11347899999999995 0.002529 1.0000\n O O1 1.0 0.585813 0.585813 0.274842 1.0000\n O O2 1.0 0.41418700000000036 0.41418699999999997 0.725158 1.0000\n O O3 1.0 0.7350780000000002 0.735078 0.299544 1.0000\n O O4 1.0 0.2649220000000001 0.2649219999999998 0.700456 1.0000\n O O5 1.0 0.4335389999999999 0.43353900000000006 0.41566499999999995 1.0000\n O O6 1.0 0.5664610000000003 0.566461 0.584335 1.0000\n O O7 1.0 0.967951 0.967951 0.277186 1.0000\n O O8 1.0 0.03204899999999999 0.03204900000000001 0.722814 1.0000\n O O9 1.0 0.8154730000000001 0.815473 0.501461 1.0000\n O O10 1.0 0.184527 0.184527 0.49853899999999995 1.0000\n O O11 1.0 0.202773 0.202773 0.207074 1.0000\n O O12 1.0 0.7972270000000004 0.797227 0.7929259999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8Cl2O12B\n_chemical_formula_sum \"Sb8 Cl2 O12 B1\"\n_cell_length_a 9.8282001\n_cell_length_b 9.8282001\n_cell_length_c 10.9813657\n_cell_angle_alpha 69.18075124000002\n_cell_angle_beta 69.18075124000002\n_cell_angle_gamma 24.235533709999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9227980000000006 0.9227979999999995 0.471782 1.0000\n Sb Sb2 1.0 0.07720200000000003 0.077202 0.528218 1.0000\n Sb Sb3 1.0 0.7335450000000002 0.733545 0.6793109999999999 1.0000\n Sb Sb4 1.0 0.26645499999999994 0.26645500000000005 0.320689 1.0000\n Sb Sb5 1.0 0.6924570000000003 0.692457 0.153223 1.0000\n Sb Sb6 1.0 0.307543 0.30754300000000007 0.8467769999999999 1.0000\n Sb Sb7 1.0 0.501451 0.501451 0.21160799999999996 1.0000\n Sb Sb8 1.0 0.49854900000000013 0.49854900000000013 0.788392 1.0000\n Cl Cl1 1.0 0.8865210000000004 0.8865209999999999 0.9974709999999999 1.0000\n Cl Cl2 1.0 0.11347900000000008 0.11347899999999995 0.002529 1.0000\n O O1 1.0 0.585813 0.585813 0.274842 1.0000\n O O2 1.0 0.41418700000000036 0.41418699999999997 0.725158 1.0000\n O O3 1.0 0.7350780000000002 0.735078 0.299544 1.0000\n O O4 1.0 0.2649220000000001 0.2649219999999998 0.700456 1.0000\n O O5 1.0 0.4335389999999999 0.43353900000000006 0.41566499999999995 1.0000\n O O6 1.0 0.5664610000000003 0.566461 0.584335 1.0000\n O O7 1.0 0.967951 0.967951 0.277186 1.0000\n O O8 1.0 0.03204899999999999 0.03204900000000001 0.722814 1.0000\n O O9 1.0 0.8154730000000001 0.815473 0.501461 1.0000\n O O10 1.0 0.184527 0.184527 0.49853899999999995 1.0000\n O O11 1.0 0.202773 0.202773 0.207074 1.0000\n O O12 1.0 0.7972270000000004 0.797227 0.7929259999999999 1.0000\n B B1 1.0 0.12281796000000002 0.12281795999999998 0.5700718339999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c7dce35-1a73-4fba-afc7-06cfe6dfb6a0", "mp_id": "mp-1518830", "action_prompt": "Insert a Na atom in the line between atoms at indices 15 and 34, and the inserted atom must be 1.58 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ba4Tb4Bi4O24\n_chemical_formula_sum \"K4 Ba4 Tb4 Bi4 O24\"\n_cell_length_a 8.74178874\n_cell_length_b 8.70938544\n_cell_length_c 8.75197493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n K K2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ba Ba1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.25 0.25 0.25 1.0000\n Tb Tb2 1.0 0.75 0.7500000000000003 0.25 1.0000\n Tb Tb3 1.0 0.75 0.25 0.75 1.0000\n Tb Tb4 1.0 0.25 0.7500000000000003 0.75 1.0000\n Bi Bi1 1.0 0.75 0.7500000000000003 0.75 1.0000\n Bi Bi2 1.0 0.25 0.25 0.75 1.0000\n Bi Bi3 1.0 0.25 0.7500000000000003 0.25 1.0000\n Bi Bi4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.9928540900000001 0.23567184999999996 0.26366422 1.0000\n O O2 1.0 0.007145910000000002 0.76432815 0.26366422 1.0000\n O O3 1.0 0.007145910000000002 0.23567184999999996 0.73633578 1.0000\n O O4 1.0 0.9928540900000001 0.76432815 0.73633578 1.0000\n O O5 1.0 0.26327334 0.9930383900000002 0.22482368000000003 1.0000\n O O6 1.0 0.26327334 0.00696161 0.77517632 1.0000\n O O7 1.0 0.73672666 0.00696161 0.22482368000000003 1.0000\n O O8 1.0 0.73672666 0.9930383900000002 0.77517632 1.0000\n O O9 1.0 0.23413985 0.25381817 0.9930113500000001 1.0000\n O O10 1.0 0.7658601500000003 0.25381817 0.00698865 1.0000\n O O11 1.0 0.23413985 0.74618183 0.00698865 1.0000\n O O12 1.0 0.7658601500000003 0.74618183 0.9930113500000001 1.0000\n O O13 1.0 0.50714591 0.26432815 0.23633577999999997 1.0000\n O O14 1.0 0.4928540900000001 0.73567185 0.23633577999999997 1.0000\n O O15 1.0 0.4928540900000001 0.26432815 0.76366422 1.0000\n O O16 1.0 0.50714591 0.73567185 0.76366422 1.0000\n O O17 1.0 0.23672666000000003 0.50696161 0.27517632 1.0000\n O O18 1.0 0.23672666000000003 0.49303839 0.72482368 1.0000\n O O19 1.0 0.7632733400000004 0.49303839 0.27517632 1.0000\n O O20 1.0 0.7632733400000004 0.50696161 0.72482368 1.0000\n O O21 1.0 0.26586015 0.24618183 0.50698865 1.0000\n O O22 1.0 0.73413985 0.24618183 0.49301135 1.0000\n O O23 1.0 0.26586015 0.75381817 0.49301135 1.0000\n O O24 1.0 0.73413985 0.75381817 0.50698865 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ba4Tb4Bi4O24Na\n_chemical_formula_sum \"K4 Ba4 Tb4 Bi4 O24 Na1\"\n_cell_length_a 8.74178874\n_cell_length_b 8.70938544\n_cell_length_c 8.75197493\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n K K2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ba Ba1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ba Ba3 1.0 0.0 0.0 0.0 1.0000\n Ba Ba4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.25 0.25 0.25 1.0000\n Tb Tb2 1.0 0.75 0.7500000000000003 0.25 1.0000\n Tb Tb3 1.0 0.75 0.25 0.75 1.0000\n Tb Tb4 1.0 0.25 0.7500000000000003 0.75 1.0000\n Bi Bi1 1.0 0.75 0.7500000000000003 0.75 1.0000\n Bi Bi2 1.0 0.25 0.25 0.75 1.0000\n Bi Bi3 1.0 0.25 0.7500000000000003 0.25 1.0000\n Bi Bi4 1.0 0.75 0.25 0.25 1.0000\n O O1 1.0 0.9928540900000001 0.23567184999999996 0.26366422 1.0000\n O O2 1.0 0.007145910000000002 0.76432815 0.26366422 1.0000\n O O3 1.0 0.007145910000000002 0.23567184999999996 0.73633578 1.0000\n O O4 1.0 0.9928540900000001 0.76432815 0.73633578 1.0000\n O O5 1.0 0.26327334 0.9930383900000002 0.22482368000000003 1.0000\n O O6 1.0 0.26327334 0.00696161 0.77517632 1.0000\n O O7 1.0 0.73672666 0.00696161 0.22482368000000003 1.0000\n O O8 1.0 0.73672666 0.9930383900000002 0.77517632 1.0000\n O O9 1.0 0.23413985 0.25381817 0.9930113500000001 1.0000\n O O10 1.0 0.7658601500000003 0.25381817 0.00698865 1.0000\n O O11 1.0 0.23413985 0.74618183 0.00698865 1.0000\n O O12 1.0 0.7658601500000003 0.74618183 0.9930113500000001 1.0000\n O O13 1.0 0.50714591 0.26432815 0.23633577999999997 1.0000\n O O14 1.0 0.4928540900000001 0.73567185 0.23633577999999997 1.0000\n O O15 1.0 0.4928540900000001 0.26432815 0.76366422 1.0000\n O O16 1.0 0.50714591 0.73567185 0.76366422 1.0000\n O O17 1.0 0.23672666000000003 0.50696161 0.27517632 1.0000\n O O18 1.0 0.23672666000000003 0.49303839 0.72482368 1.0000\n O O19 1.0 0.7632733400000004 0.49303839 0.27517632 1.0000\n O O20 1.0 0.7632733400000004 0.50696161 0.72482368 1.0000\n O O21 1.0 0.26586015 0.24618183 0.50698865 1.0000\n O O22 1.0 0.73413985 0.24618183 0.49301135 1.0000\n O O23 1.0 0.26586015 0.75381817 0.49301135 1.0000\n O O24 1.0 0.73413985 0.75381817 0.50698865 1.0000\n Na Na1 1.0 0.7598488182800002 0.43033448538 0.26868082944 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdb98a9d-e34a-4555-8b80-f7bbd70343c0", "mp_id": "mp-1047828", "action_prompt": "Insert a Re atom in the line between atoms at indices 14 and 4, and the inserted atom must be 3.30 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Mn8O18\n_chemical_formula_sum \"Mg2 Mn8 O18\"\n_cell_length_a 8.490018\n_cell_length_b 8.490018\n_cell_length_c 4.787582\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.905794 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.094206 1.0000\n Mn Mn1 1.0 0.910187 0.78214 0.387749 1.0000\n Mn Mn2 1.0 0.78214 0.089813 0.612251 1.0000\n Mn Mn3 1.0 0.28214 0.589813 0.387749 1.0000\n Mn Mn4 1.0 0.410187 0.28214 0.612251 1.0000\n Mn Mn5 1.0 0.089813 0.21786 0.387749 1.0000\n Mn Mn6 1.0 0.71786 0.410187 0.387749 1.0000\n Mn Mn7 1.0 0.589813 0.71786 0.612251 1.0000\n Mn Mn8 1.0 0.21786 0.910187 0.612251 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O3 1.0 0.278385 0.935298 0.955441 1.0000\n O O4 1.0 0.564702 0.778385 0.955441 1.0000\n O O5 1.0 0.435298 0.221615 0.955441 1.0000\n O O6 1.0 0.721615 0.064702 0.955441 1.0000\n O O7 1.0 0.221615 0.564702 0.044559 1.0000\n O O8 1.0 0.935298 0.721615 0.044559 1.0000\n O O9 1.0 0.064702 0.278385 0.044559 1.0000\n O O10 1.0 0.778385 0.435298 0.044559 1.0000\n O O11 1.0 0.893457 0.292613 0.536218 1.0000\n O O12 1.0 0.20738699999999996 0.393457 0.536218 1.0000\n O O13 1.0 0.792613 0.606543 0.536218 1.0000\n O O14 1.0 0.106543 0.707387 0.536218 1.0000\n O O15 1.0 0.393457 0.792613 0.46378199999999997 1.0000\n O O16 1.0 0.292613 0.106543 0.46378199999999997 1.0000\n O O17 1.0 0.707387 0.893457 0.46378199999999997 1.0000\n O O18 1.0 0.606543 0.20738699999999996 0.46378199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Mn8O18Re\n_chemical_formula_sum \"Mg2 Mn8 O18 Re1\"\n_cell_length_a 8.490018\n_cell_length_b 8.490018\n_cell_length_c 4.787582\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.905794 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.094206 1.0000\n Mn Mn1 1.0 0.910187 0.78214 0.387749 1.0000\n Mn Mn2 1.0 0.78214 0.089813 0.612251 1.0000\n Mn Mn3 1.0 0.28214 0.589813 0.387749 1.0000\n Mn Mn4 1.0 0.410187 0.28214 0.612251 1.0000\n Mn Mn5 1.0 0.089813 0.21786 0.387749 1.0000\n Mn Mn6 1.0 0.71786 0.410187 0.387749 1.0000\n Mn Mn7 1.0 0.589813 0.71786 0.612251 1.0000\n Mn Mn8 1.0 0.21786 0.910187 0.612251 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O3 1.0 0.278385 0.935298 0.955441 1.0000\n O O4 1.0 0.564702 0.778385 0.955441 1.0000\n O O5 1.0 0.435298 0.221615 0.955441 1.0000\n O O6 1.0 0.721615 0.064702 0.955441 1.0000\n O O7 1.0 0.221615 0.564702 0.044559 1.0000\n O O8 1.0 0.935298 0.721615 0.044559 1.0000\n O O9 1.0 0.064702 0.278385 0.044559 1.0000\n O O10 1.0 0.778385 0.435298 0.044559 1.0000\n O O11 1.0 0.893457 0.292613 0.536218 1.0000\n O O12 1.0 0.20738699999999996 0.393457 0.536218 1.0000\n O O13 1.0 0.792613 0.606543 0.536218 1.0000\n O O14 1.0 0.106543 0.707387 0.536218 1.0000\n O O15 1.0 0.393457 0.792613 0.46378199999999997 1.0000\n O O16 1.0 0.292613 0.106543 0.46378199999999997 1.0000\n O O17 1.0 0.707387 0.893457 0.46378199999999997 1.0000\n O O18 1.0 0.606543 0.20738699999999996 0.46378199999999997 1.0000\n Re Re1 1.0 0.31889792 0.5014454800000001 0.5239950800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30b22d00-3fdb-4e11-bc88-8ee6c08227ff", "mp_id": "mp-1205734", "action_prompt": "Insert a Xe atom in the line between atoms at indices 7 and 0, and the inserted atom must be 3.10 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Re4Si2C2\n_chemical_formula_sum \"Y2 Re4 Si2 C2\"\n_cell_length_a 5.80737617\n_cell_length_b 5.807376170000001\n_cell_length_c 7.317291\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.13848847999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.5435780000000003 0.45642200000000016 0.25 1.0000\n Y Y2 1.0 0.4564220000000002 0.5435780000000002 0.75 1.0000\n Re Re1 1.0 0.826185 0.173815 0.060817 1.0000\n Re Re2 1.0 0.17381500000000008 0.826185 0.9391829999999997 1.0000\n Re Re3 1.0 0.17381500000000008 0.826185 0.560817 1.0000\n Re Re4 1.0 0.826185 0.173815 0.439183 1.0000\n Si Si1 1.0 0.265658 0.734342 0.25 1.0000\n Si Si2 1.0 0.734342 0.265658 0.75 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n C C2 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Re4Si2C2Xe\n_chemical_formula_sum \"Y2 Re4 Si2 C2 Xe1\"\n_cell_length_a 5.80737617\n_cell_length_b 5.807376170000001\n_cell_length_c 7.317291\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 140.13848847999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.5435780000000003 0.45642200000000016 0.25 1.0000\n Y Y2 1.0 0.4564220000000002 0.5435780000000002 0.75 1.0000\n Re Re1 1.0 0.826185 0.173815 0.060817 1.0000\n Re Re2 1.0 0.17381500000000008 0.826185 0.9391829999999997 1.0000\n Re Re3 1.0 0.17381500000000008 0.826185 0.560817 1.0000\n Re Re4 1.0 0.826185 0.173815 0.439183 1.0000\n Si Si1 1.0 0.265658 0.734342 0.25 1.0000\n Si Si2 1.0 0.734342 0.265658 0.75 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n C C2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Xe Xe1 1.0 0.5937489320000003 0.40625106800000016 0.3815 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02efb12c-8eb1-45d3-8a07-28fd69ccbb82", "mp_id": "mp-559790", "action_prompt": "Insert a At atom in the line between atoms at indices 20 and 27, and the inserted atom must be 3.69 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Nb6Cl14O10\n_chemical_formula_sum \"K4 Nb6 Cl14 O10\"\n_cell_length_a 9.65668465\n_cell_length_b 9.65668465\n_cell_length_c 11.31733892\n_cell_angle_alpha 69.91254741\n_cell_angle_beta 69.91254741\n_cell_angle_gamma 55.54566693999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8298180000000001 0.761231 0.856718 1.0000\n K K2 1.0 0.23876899999999984 0.170182 0.643282 1.0000\n K K3 1.0 0.7612309999999997 0.8298180000000003 0.356718 1.0000\n K K4 1.0 0.17018200000000003 0.238769 0.143282 1.0000\n Nb Nb1 1.0 0.7855209999999999 0.20868800000000018 0.972898 1.0000\n Nb Nb2 1.0 0.2086880000000001 0.785521 0.4728979999999999 1.0000\n Nb Nb3 1.0 0.2144789999999998 0.7913120000000003 0.027102 1.0000\n Nb Nb4 1.0 0.537013 0.46298700000000004 0.25 1.0000\n Nb Nb5 1.0 0.4629869999999994 0.537013 0.75 1.0000\n Nb Nb6 1.0 0.7913119999999997 0.21447899999999998 0.527102 1.0000\n Cl Cl1 1.0 0.06170200000000003 0.633982 0.13403899999999996 1.0000\n Cl Cl2 1.0 0.3660179999999995 0.9382980000000006 0.365961 1.0000\n Cl Cl3 1.0 0.36301400000000006 0.9505120000000004 0.9537729999999998 1.0000\n Cl Cl4 1.0 0.6339819999999999 0.061702 0.634039 1.0000\n Cl Cl5 1.0 0.272968 0.42307 0.838679 1.0000\n Cl Cl6 1.0 0.909824 0.09017600000000005 0.75 1.0000\n Cl Cl7 1.0 0.049487999999999956 0.636986 0.546227 1.0000\n Cl Cl8 1.0 0.636986 0.049488 0.046227 1.0000\n Cl Cl9 1.0 0.5769299999999995 0.7270320000000007 0.661321 1.0000\n Cl Cl10 1.0 0.9505119999999999 0.3630140000000001 0.45377299999999987 1.0000\n Cl Cl11 1.0 0.09017600000000006 0.909824 0.25 1.0000\n Cl Cl12 1.0 0.7270320000000001 0.57693 0.161321 1.0000\n Cl Cl13 1.0 0.42307000000000006 0.272968 0.338679 1.0000\n Cl Cl14 1.0 0.938298 0.36601800000000007 0.865961 1.0000\n O O1 1.0 0.39660200000000007 0.598857 0.374593 1.0000\n O O2 1.0 0.28887500000000005 0.715626 0.8789739999999999 1.0000\n O O3 1.0 0.28437400000000007 0.711125 0.621026 1.0000\n O O4 1.0 0.711125 0.284374 0.121026 1.0000\n O O5 1.0 0.6033979999999999 0.401143 0.625407 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.7156259999999998 0.288875 0.3789739999999999 1.0000\n O O8 1.0 0.5988569999999996 0.39660200000000034 0.8745929999999998 1.0000\n O O9 1.0 0.4011429999999999 0.603398 0.12540699999999996 1.0000\n O O10 1.0 2.2993875535226397e-17 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Nb6Cl14O10At\n_chemical_formula_sum \"K4 Nb6 Cl14 O10 At1\"\n_cell_length_a 9.65668465\n_cell_length_b 9.65668465\n_cell_length_c 11.31733892\n_cell_angle_alpha 69.91254741\n_cell_angle_beta 69.91254741\n_cell_angle_gamma 55.54566693999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8298180000000001 0.761231 0.856718 1.0000\n K K2 1.0 0.23876899999999984 0.170182 0.643282 1.0000\n K K3 1.0 0.7612309999999997 0.8298180000000003 0.356718 1.0000\n K K4 1.0 0.17018200000000003 0.238769 0.143282 1.0000\n Nb Nb1 1.0 0.7855209999999999 0.20868800000000018 0.972898 1.0000\n Nb Nb2 1.0 0.2086880000000001 0.785521 0.4728979999999999 1.0000\n Nb Nb3 1.0 0.2144789999999998 0.7913120000000003 0.027102 1.0000\n Nb Nb4 1.0 0.537013 0.46298700000000004 0.25 1.0000\n Nb Nb5 1.0 0.4629869999999994 0.537013 0.75 1.0000\n Nb Nb6 1.0 0.7913119999999997 0.21447899999999998 0.527102 1.0000\n Cl Cl1 1.0 0.06170200000000003 0.633982 0.13403899999999996 1.0000\n Cl Cl2 1.0 0.3660179999999995 0.9382980000000006 0.365961 1.0000\n Cl Cl3 1.0 0.36301400000000006 0.9505120000000004 0.9537729999999998 1.0000\n Cl Cl4 1.0 0.6339819999999999 0.061702 0.634039 1.0000\n Cl Cl5 1.0 0.272968 0.42307 0.838679 1.0000\n Cl Cl6 1.0 0.909824 0.09017600000000005 0.75 1.0000\n Cl Cl7 1.0 0.049487999999999956 0.636986 0.546227 1.0000\n Cl Cl8 1.0 0.636986 0.049488 0.046227 1.0000\n Cl Cl9 1.0 0.5769299999999995 0.7270320000000007 0.661321 1.0000\n Cl Cl10 1.0 0.9505119999999999 0.3630140000000001 0.45377299999999987 1.0000\n Cl Cl11 1.0 0.09017600000000006 0.909824 0.25 1.0000\n Cl Cl12 1.0 0.7270320000000001 0.57693 0.161321 1.0000\n Cl Cl13 1.0 0.42307000000000006 0.272968 0.338679 1.0000\n Cl Cl14 1.0 0.938298 0.36601800000000007 0.865961 1.0000\n O O1 1.0 0.39660200000000007 0.598857 0.374593 1.0000\n O O2 1.0 0.28887500000000005 0.715626 0.8789739999999999 1.0000\n O O3 1.0 0.28437400000000007 0.711125 0.621026 1.0000\n O O4 1.0 0.711125 0.284374 0.121026 1.0000\n O O5 1.0 0.6033979999999999 0.401143 0.625407 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.7156259999999998 0.288875 0.3789739999999999 1.0000\n O O8 1.0 0.5988569999999996 0.39660200000000034 0.8745929999999998 1.0000\n O O9 1.0 0.4011429999999999 0.603398 0.12540699999999996 1.0000\n O O10 1.0 2.2993875535226397e-17 0.0 0.4999999999999999 1.0000\n At At1 1.0 0.4857205130000002 0.51141235 0.167843562 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06fad3d4-aa60-495b-8d52-f2e335e56b47", "mp_id": "mp-2209216", "action_prompt": "Insert a Sn atom in the line between atoms at indices 15 and 13, and the inserted atom must be 0.77 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Zn4Ge6\n_chemical_formula_sum \"Li16 Zn4 Ge6\"\n_cell_length_a 9.14862888\n_cell_length_b 9.14862888\n_cell_length_c 9.14862899\n_cell_angle_alpha 48.211775040000006\n_cell_angle_beta 48.211775040000006\n_cell_angle_gamma 48.21177448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.05711806999999997 0.05711807000000001 0.057118070000000014 1.0000\n Li Li2 1.0 0.2993717399999998 0.5933351 0.9562923600000001 1.0000\n Li Li3 1.0 0.55711807 0.55711807 0.55711807 1.0000\n Li Li4 1.0 0.20644262999999996 0.9094185900000001 0.55729922 1.0000\n Li Li5 1.0 0.5933350999999999 0.9562923600000001 0.29937174 1.0000\n Li Li6 1.0 0.05729921999999964 0.40941859000000036 0.7064426300000001 1.0000\n Li Li7 1.0 0.90941859 0.5572992200000002 0.20644263 1.0000\n Li Li8 1.0 0.7993717399999999 0.4562923600000002 0.09333510000000005 1.0000\n Li Li9 1.0 0.9562923599999998 0.2993717400000001 0.5933351000000001 1.0000\n Li Li10 1.0 0.5572992199999997 0.20644263 0.9094185900000002 1.0000\n Li Li11 1.0 0.4562923599999998 0.0933351 0.7993717400000002 1.0000\n Li Li12 1.0 0.70644263 0.05729922 0.4094185900000001 1.0000\n Li Li13 1.0 0.09333509999999955 0.7993717400000003 0.4562923600000002 1.0000\n Li Li14 1.0 0.45669228999999983 0.45669229 0.45669229000000017 1.0000\n Li Li15 1.0 0.9566922899999994 0.9566922900000006 0.9566922900000001 1.0000\n Li Li16 1.0 0.4094185899999998 0.7064426300000003 0.05729922000000001 1.0000\n Zn Zn1 1.0 0.6735075299999997 0.6735075300000001 0.6735075300000002 1.0000\n Zn Zn2 1.0 0.3368392499999999 0.3368392500000001 0.33683925000000015 1.0000\n Zn Zn3 1.0 0.8368392499999996 0.8368392500000003 0.8368392500000003 1.0000\n Zn Zn4 1.0 0.1735075299999999 0.17350753000000008 0.17350753000000002 1.0000\n Ge Ge1 1.0 0.1788840599999997 0.5033147500000001 0.8298554200000002 1.0000\n Ge Ge2 1.0 0.6788840599999999 0.32985542 0.003314750000000001 1.0000\n Ge Ge3 1.0 0.8298554199999999 0.17888405999999998 0.50331475 1.0000\n Ge Ge4 1.0 0.32985541999999995 0.003314750000000014 0.67888406 1.0000\n Ge Ge5 1.0 0.003314749999999985 0.6788840599999999 0.32985542000000007 1.0000\n Ge Ge6 1.0 0.5033147499999997 0.8298554200000003 0.17888406 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Zn4Ge6Sn\n_chemical_formula_sum \"Li16 Zn4 Ge6 Sn1\"\n_cell_length_a 9.14862888\n_cell_length_b 9.14862888\n_cell_length_c 9.14862899\n_cell_angle_alpha 48.211775040000006\n_cell_angle_beta 48.211775040000006\n_cell_angle_gamma 48.21177448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.05711806999999997 0.05711807000000001 0.057118070000000014 1.0000\n Li Li2 1.0 0.2993717399999998 0.5933351 0.9562923600000001 1.0000\n Li Li3 1.0 0.55711807 0.55711807 0.55711807 1.0000\n Li Li4 1.0 0.20644262999999996 0.9094185900000001 0.55729922 1.0000\n Li Li5 1.0 0.5933350999999999 0.9562923600000001 0.29937174 1.0000\n Li Li6 1.0 0.05729921999999964 0.40941859000000036 0.7064426300000001 1.0000\n Li Li7 1.0 0.90941859 0.5572992200000002 0.20644263 1.0000\n Li Li8 1.0 0.7993717399999999 0.4562923600000002 0.09333510000000005 1.0000\n Li Li9 1.0 0.9562923599999998 0.2993717400000001 0.5933351000000001 1.0000\n Li Li10 1.0 0.5572992199999997 0.20644263 0.9094185900000002 1.0000\n Li Li11 1.0 0.4562923599999998 0.0933351 0.7993717400000002 1.0000\n Li Li12 1.0 0.70644263 0.05729922 0.4094185900000001 1.0000\n Li Li13 1.0 0.09333509999999955 0.7993717400000003 0.4562923600000002 1.0000\n Li Li14 1.0 0.45669228999999983 0.45669229 0.45669229000000017 1.0000\n Li Li15 1.0 0.9566922899999994 0.9566922900000006 0.9566922900000001 1.0000\n Li Li16 1.0 0.4094185899999998 0.7064426300000003 0.05729922000000001 1.0000\n Zn Zn1 1.0 0.6735075299999997 0.6735075300000001 0.6735075300000002 1.0000\n Zn Zn2 1.0 0.3368392499999999 0.3368392500000001 0.33683925000000015 1.0000\n Zn Zn3 1.0 0.8368392499999996 0.8368392500000003 0.8368392500000003 1.0000\n Zn Zn4 1.0 0.1735075299999999 0.17350753000000008 0.17350753000000002 1.0000\n Ge Ge1 1.0 0.1788840599999997 0.5033147500000001 0.8298554200000002 1.0000\n Ge Ge2 1.0 0.6788840599999999 0.32985542 0.003314750000000001 1.0000\n Ge Ge3 1.0 0.8298554199999999 0.17888405999999998 0.50331475 1.0000\n Ge Ge4 1.0 0.32985541999999995 0.003314750000000014 0.67888406 1.0000\n Ge Ge5 1.0 0.003314749999999985 0.6788840599999999 0.32985542000000007 1.0000\n Ge Ge6 1.0 0.5033147499999997 0.8298554200000003 0.17888406 1.0000\n Sn Sn1 1.0 0.4219461204999997 0.6402587899000003 0.16313838355000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24279244-b827-4307-829a-1152c9632d00", "mp_id": "mp-1221055", "action_prompt": "Insert a Rf atom in the line between atoms at indices 42 and 18, and the inserted atom must be 8.84 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31Rf\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31 Rf1\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n Rf Rf1 1.0 0.1857262249999999 0.32329529 0.513522645 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87b93cd7-c710-4474-ae51-8d863527b006", "mp_id": "mp-850962", "action_prompt": "Insert a Nb atom in the line between atoms at indices 47 and 69, and the inserted atom must be 1.75 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Fe12Si12O48\n_chemical_formula_sum \"Li6 Fe12 Si12 O48\"\n_cell_length_a 10.90735927\n_cell_length_b 10.90735927\n_cell_length_c 11.848258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.333333 1.0000\n Li Li2 1.0 0.0 0.0 0.166667 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.0 0.8333330000000001 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.49999999999999994 0.6666670000000001 1.0000\n Fe Fe1 1.0 0.0 0.746677 0.8333330000000001 1.0000\n Fe Fe2 1.0 0.2533230000000001 0.0 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.253323 0.8333330000000001 1.0000\n Fe Fe4 1.0 0.251 0.749 0.166667 1.0000\n Fe Fe5 1.0 0.502001 0.251 0.8333330000000001 1.0000\n Fe Fe6 1.0 0.251 0.502001 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.749 0.497999 0.49999999999999994 1.0000\n Fe Fe8 1.0 0.497999 0.749 0.8333330000000001 1.0000\n Fe Fe9 1.0 0.749 0.251 0.166667 1.0000\n Fe Fe10 1.0 0.2533230000000001 0.253323 0.166667 1.0000\n Fe Fe11 1.0 0.746677 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.746677 0.746677 0.166667 1.0000\n Si Si1 1.0 0.0 0.753877 0.333333 1.0000\n Si Si2 1.0 0.246123 0.0 0.0 1.0000\n Si Si3 1.0 0.24798900000000013 0.752011 0.6666670000000001 1.0000\n Si Si4 1.0 0.49597800000000003 0.247989 0.333333 1.0000\n Si Si5 1.0 0.0 0.246123 0.333333 1.0000\n Si Si6 1.0 0.24798900000000001 0.495978 0.0 1.0000\n Si Si7 1.0 0.752011 0.504022 0.0 1.0000\n Si Si8 1.0 0.246123 0.246123 0.6666670000000001 1.0000\n Si Si9 1.0 0.5040220000000002 0.752011 0.333333 1.0000\n Si Si10 1.0 0.752011 0.247989 0.6666670000000001 1.0000\n Si Si11 1.0 0.7538770000000001 0.0 0.0 1.0000\n Si Si12 1.0 0.7538770000000001 0.753877 0.6666670000000001 1.0000\n O O1 1.0 0.07873400000000011 0.885143 0.424032 1.0000\n O O2 1.0 0.193591 0.114857 0.5759680000000001 1.0000\n O O3 1.0 0.11485699999999995 0.921266 0.909301 1.0000\n O O4 1.0 0.193591 0.078734 0.09069900000000002 1.0000\n O O5 1.0 0.10135700000000002 0.702317 0.734883 1.0000\n O O6 1.0 0.39904000000000006 0.297683 0.265117 1.0000\n O O7 1.0 0.10612300000000001 0.709089 0.270334 1.0000\n O O8 1.0 0.397034 0.290911 0.729666 1.0000\n O O9 1.0 0.29091100000000003 0.8938770000000001 0.06300000000000001 1.0000\n O O10 1.0 0.397034 0.106123 0.937 1.0000\n O O11 1.0 0.297683 0.898643 0.598451 1.0000\n O O12 1.0 0.39904000000000006 0.101357 0.401549 1.0000\n O O13 1.0 0.20743800000000004 0.618485 0.582757 1.0000\n O O14 1.0 0.5889530000000001 0.381515 0.417243 1.0000\n O O15 1.0 0.10135700000000002 0.39904 0.9317840000000001 1.0000\n O O16 1.0 0.7023170000000002 0.60096 0.068216 1.0000\n O O17 1.0 0.10612299999999993 0.397034 0.396333 1.0000\n O O18 1.0 0.7090890000000002 0.602966 0.603667 1.0000\n O O19 1.0 0.20743800000000004 0.588953 0.08391 1.0000\n O O20 1.0 0.6184850000000002 0.4110470000000001 0.91609 1.0000\n O O21 1.0 0.07873400000000004 0.193591 0.24263500000000005 1.0000\n O O22 1.0 0.8851430000000001 0.806409 0.757365 1.0000\n O O23 1.0 0.381515 0.792562 0.750576 1.0000\n O O24 1.0 0.5889530000000001 0.207438 0.24942400000000006 1.0000\n O O25 1.0 0.41104700000000005 0.792562 0.24942400000000006 1.0000\n O O26 1.0 0.618485 0.207438 0.750576 1.0000\n O O27 1.0 0.11485700000000001 0.193591 0.757365 1.0000\n O O28 1.0 0.9212660000000003 0.806409 0.24263500000000005 1.0000\n O O29 1.0 0.381515 0.588953 0.91609 1.0000\n O O30 1.0 0.792562 0.4110470000000001 0.08391 1.0000\n O O31 1.0 0.2909109999999999 0.397034 0.603667 1.0000\n O O32 1.0 0.893877 0.602966 0.396333 1.0000\n O O33 1.0 0.29768300000000003 0.39904 0.068216 1.0000\n O O34 1.0 0.8986430000000001 0.60096 0.9317840000000001 1.0000\n O O35 1.0 0.41104700000000005 0.618485 0.417243 1.0000\n O O36 1.0 0.792562 0.381515 0.582757 1.0000\n O O37 1.0 0.60096 0.898643 0.401549 1.0000\n O O38 1.0 0.7023170000000001 0.101357 0.598451 1.0000\n O O39 1.0 0.6029660000000001 0.8938770000000001 0.937 1.0000\n O O40 1.0 0.7090890000000001 0.106123 0.06300000000000001 1.0000\n O O41 1.0 0.6029660000000001 0.709089 0.729666 1.0000\n O O42 1.0 0.893877 0.290911 0.270334 1.0000\n O O43 1.0 0.60096 0.702317 0.265117 1.0000\n O O44 1.0 0.8986430000000001 0.297683 0.734883 1.0000\n O O45 1.0 0.8064090000000002 0.921266 0.09069900000000002 1.0000\n O O46 1.0 0.8851430000000001 0.078734 0.909301 1.0000\n O O47 1.0 0.8064090000000002 0.885143 0.5759680000000001 1.0000\n O O48 1.0 0.9212660000000003 0.114857 0.424032 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Fe12Si12O48Nb\n_chemical_formula_sum \"Li6 Fe12 Si12 O48 Nb1\"\n_cell_length_a 10.90735927\n_cell_length_b 10.90735927\n_cell_length_c 11.848258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999553999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.333333 1.0000\n Li Li2 1.0 0.0 0.0 0.166667 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.0 0.8333330000000001 1.0000\n Li Li5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li6 1.0 0.49999999999999994 0.49999999999999994 0.6666670000000001 1.0000\n Fe Fe1 1.0 0.0 0.746677 0.8333330000000001 1.0000\n Fe Fe2 1.0 0.2533230000000001 0.0 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.0 0.253323 0.8333330000000001 1.0000\n Fe Fe4 1.0 0.251 0.749 0.166667 1.0000\n Fe Fe5 1.0 0.502001 0.251 0.8333330000000001 1.0000\n Fe Fe6 1.0 0.251 0.502001 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.749 0.497999 0.49999999999999994 1.0000\n Fe Fe8 1.0 0.497999 0.749 0.8333330000000001 1.0000\n Fe Fe9 1.0 0.749 0.251 0.166667 1.0000\n Fe Fe10 1.0 0.2533230000000001 0.253323 0.166667 1.0000\n Fe Fe11 1.0 0.746677 0.0 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.746677 0.746677 0.166667 1.0000\n Si Si1 1.0 0.0 0.753877 0.333333 1.0000\n Si Si2 1.0 0.246123 0.0 0.0 1.0000\n Si Si3 1.0 0.24798900000000013 0.752011 0.6666670000000001 1.0000\n Si Si4 1.0 0.49597800000000003 0.247989 0.333333 1.0000\n Si Si5 1.0 0.0 0.246123 0.333333 1.0000\n Si Si6 1.0 0.24798900000000001 0.495978 0.0 1.0000\n Si Si7 1.0 0.752011 0.504022 0.0 1.0000\n Si Si8 1.0 0.246123 0.246123 0.6666670000000001 1.0000\n Si Si9 1.0 0.5040220000000002 0.752011 0.333333 1.0000\n Si Si10 1.0 0.752011 0.247989 0.6666670000000001 1.0000\n Si Si11 1.0 0.7538770000000001 0.0 0.0 1.0000\n Si Si12 1.0 0.7538770000000001 0.753877 0.6666670000000001 1.0000\n O O1 1.0 0.07873400000000011 0.885143 0.424032 1.0000\n O O2 1.0 0.193591 0.114857 0.5759680000000001 1.0000\n O O3 1.0 0.11485699999999995 0.921266 0.909301 1.0000\n O O4 1.0 0.193591 0.078734 0.09069900000000002 1.0000\n O O5 1.0 0.10135700000000002 0.702317 0.734883 1.0000\n O O6 1.0 0.39904000000000006 0.297683 0.265117 1.0000\n O O7 1.0 0.10612300000000001 0.709089 0.270334 1.0000\n O O8 1.0 0.397034 0.290911 0.729666 1.0000\n O O9 1.0 0.29091100000000003 0.8938770000000001 0.06300000000000001 1.0000\n O O10 1.0 0.397034 0.106123 0.937 1.0000\n O O11 1.0 0.297683 0.898643 0.598451 1.0000\n O O12 1.0 0.39904000000000006 0.101357 0.401549 1.0000\n O O13 1.0 0.20743800000000004 0.618485 0.582757 1.0000\n O O14 1.0 0.5889530000000001 0.381515 0.417243 1.0000\n O O15 1.0 0.10135700000000002 0.39904 0.9317840000000001 1.0000\n O O16 1.0 0.7023170000000002 0.60096 0.068216 1.0000\n O O17 1.0 0.10612299999999993 0.397034 0.396333 1.0000\n O O18 1.0 0.7090890000000002 0.602966 0.603667 1.0000\n O O19 1.0 0.20743800000000004 0.588953 0.08391 1.0000\n O O20 1.0 0.6184850000000002 0.4110470000000001 0.91609 1.0000\n O O21 1.0 0.07873400000000004 0.193591 0.24263500000000005 1.0000\n O O22 1.0 0.8851430000000001 0.806409 0.757365 1.0000\n O O23 1.0 0.381515 0.792562 0.750576 1.0000\n O O24 1.0 0.5889530000000001 0.207438 0.24942400000000006 1.0000\n O O25 1.0 0.41104700000000005 0.792562 0.24942400000000006 1.0000\n O O26 1.0 0.618485 0.207438 0.750576 1.0000\n O O27 1.0 0.11485700000000001 0.193591 0.757365 1.0000\n O O28 1.0 0.9212660000000003 0.806409 0.24263500000000005 1.0000\n O O29 1.0 0.381515 0.588953 0.91609 1.0000\n O O30 1.0 0.792562 0.4110470000000001 0.08391 1.0000\n O O31 1.0 0.2909109999999999 0.397034 0.603667 1.0000\n O O32 1.0 0.893877 0.602966 0.396333 1.0000\n O O33 1.0 0.29768300000000003 0.39904 0.068216 1.0000\n O O34 1.0 0.8986430000000001 0.60096 0.9317840000000001 1.0000\n O O35 1.0 0.41104700000000005 0.618485 0.417243 1.0000\n O O36 1.0 0.792562 0.381515 0.582757 1.0000\n O O37 1.0 0.60096 0.898643 0.401549 1.0000\n O O38 1.0 0.7023170000000001 0.101357 0.598451 1.0000\n O O39 1.0 0.6029660000000001 0.8938770000000001 0.937 1.0000\n O O40 1.0 0.7090890000000001 0.106123 0.06300000000000001 1.0000\n O O41 1.0 0.6029660000000001 0.709089 0.729666 1.0000\n O O42 1.0 0.893877 0.290911 0.270334 1.0000\n O O43 1.0 0.60096 0.702317 0.265117 1.0000\n O O44 1.0 0.8986430000000001 0.297683 0.734883 1.0000\n O O45 1.0 0.8064090000000002 0.921266 0.09069900000000002 1.0000\n O O46 1.0 0.8851430000000001 0.078734 0.909301 1.0000\n O O47 1.0 0.8064090000000002 0.885143 0.5759680000000001 1.0000\n O O48 1.0 0.9212660000000003 0.114857 0.424032 1.0000\n Nb Nb1 1.0 0.7090890000000002 0.49912581300000003 0.49066759699999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3023b01d-2c25-49fd-947e-7b59d55c39ba", "mp_id": "mp-1202398", "action_prompt": "Insert a Kr atom in the line between atoms at indices 17 and 33, and the inserted atom must be 2.09 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4C16N4Cl12\n_chemical_formula_sum \"Ge4 C16 N4 Cl12\"\n_cell_length_a 8.123458\n_cell_length_b 8.500134\n_cell_length_c 12.085114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.276483 0.724175 0.27487 1.0000\n Ge Ge2 1.0 0.723517 0.224175 0.72513 1.0000\n Ge Ge3 1.0 0.776483 0.224175 0.22513 1.0000\n Ge Ge4 1.0 0.223517 0.724175 0.7748699999999998 1.0000\n C C1 1.0 0.399089 0.195978 0.476719 1.0000\n C C2 1.0 0.600911 0.695978 0.523281 1.0000\n C C3 1.0 0.8990890000000004 0.695978 0.023281 1.0000\n C C4 1.0 0.100911 0.195978 0.9767189999999999 1.0000\n C C5 1.0 0.178846 0.187183 0.4443349999999999 1.0000\n C C6 1.0 0.821154 0.687183 0.555665 1.0000\n C C7 1.0 0.678846 0.687183 0.055664999999999985 1.0000\n C C8 1.0 0.321154 0.187183 0.944335 1.0000\n C C9 1.0 0.269812 0.098019 0.532103 1.0000\n C C10 1.0 0.730188 0.598019 0.467897 1.0000\n C C11 1.0 0.769812 0.598019 0.967897 1.0000\n C C12 1.0 0.2301880000000001 0.098019 0.032103 1.0000\n C C13 1.0 0.24671900000000002 0.25852900000000006 0.580646 1.0000\n C C14 1.0 0.753281 0.758529 0.4193539999999999 1.0000\n C C15 1.0 0.746719 0.758529 0.919354 1.0000\n C C16 1.0 0.253281 0.25852900000000006 0.080646 1.0000\n N N1 1.0 0.221313 0.328502 0.970648 1.0000\n N N2 1.0 0.7786870000000004 0.828502 0.029351999999999993 1.0000\n N N3 1.0 0.721313 0.828502 0.529352 1.0000\n N N4 1.0 0.278687 0.328502 0.47064799999999996 1.0000\n Cl Cl1 1.0 0.43750400000000017 0.518944 0.264996 1.0000\n Cl Cl2 1.0 0.562496 0.018944000000000006 0.7350039999999999 1.0000\n Cl Cl3 1.0 0.937504 0.018944000000000006 0.23500399999999994 1.0000\n Cl Cl4 1.0 0.062496 0.518944 0.764996 1.0000\n Cl Cl5 1.0 0.429599 0.937268 0.263758 1.0000\n Cl Cl6 1.0 0.570401 0.437268 0.7362419999999998 1.0000\n Cl Cl7 1.0 0.929599 0.437268 0.236242 1.0000\n Cl Cl8 1.0 0.070401 0.937268 0.763758 1.0000\n Cl Cl9 1.0 0.162136 0.727802 0.440214 1.0000\n Cl Cl10 1.0 0.837864 0.227802 0.559786 1.0000\n Cl Cl11 1.0 0.662136 0.227802 0.05978599999999999 1.0000\n Cl Cl12 1.0 0.337864 0.727802 0.940214 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4C16N4Cl12Kr\n_chemical_formula_sum \"Ge4 C16 N4 Cl12 Kr1\"\n_cell_length_a 8.123458\n_cell_length_b 8.500134\n_cell_length_c 12.085114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.276483 0.724175 0.27487 1.0000\n Ge Ge2 1.0 0.723517 0.224175 0.72513 1.0000\n Ge Ge3 1.0 0.776483 0.224175 0.22513 1.0000\n Ge Ge4 1.0 0.223517 0.724175 0.7748699999999998 1.0000\n C C1 1.0 0.399089 0.195978 0.476719 1.0000\n C C2 1.0 0.600911 0.695978 0.523281 1.0000\n C C3 1.0 0.8990890000000004 0.695978 0.023281 1.0000\n C C4 1.0 0.100911 0.195978 0.9767189999999999 1.0000\n C C5 1.0 0.178846 0.187183 0.4443349999999999 1.0000\n C C6 1.0 0.821154 0.687183 0.555665 1.0000\n C C7 1.0 0.678846 0.687183 0.055664999999999985 1.0000\n C C8 1.0 0.321154 0.187183 0.944335 1.0000\n C C9 1.0 0.269812 0.098019 0.532103 1.0000\n C C10 1.0 0.730188 0.598019 0.467897 1.0000\n C C11 1.0 0.769812 0.598019 0.967897 1.0000\n C C12 1.0 0.2301880000000001 0.098019 0.032103 1.0000\n C C13 1.0 0.24671900000000002 0.25852900000000006 0.580646 1.0000\n C C14 1.0 0.753281 0.758529 0.4193539999999999 1.0000\n C C15 1.0 0.746719 0.758529 0.919354 1.0000\n C C16 1.0 0.253281 0.25852900000000006 0.080646 1.0000\n N N1 1.0 0.221313 0.328502 0.970648 1.0000\n N N2 1.0 0.7786870000000004 0.828502 0.029351999999999993 1.0000\n N N3 1.0 0.721313 0.828502 0.529352 1.0000\n N N4 1.0 0.278687 0.328502 0.47064799999999996 1.0000\n Cl Cl1 1.0 0.43750400000000017 0.518944 0.264996 1.0000\n Cl Cl2 1.0 0.562496 0.018944000000000006 0.7350039999999999 1.0000\n Cl Cl3 1.0 0.937504 0.018944000000000006 0.23500399999999994 1.0000\n Cl Cl4 1.0 0.062496 0.518944 0.764996 1.0000\n Cl Cl5 1.0 0.429599 0.937268 0.263758 1.0000\n Cl Cl6 1.0 0.570401 0.437268 0.7362419999999998 1.0000\n Cl Cl7 1.0 0.929599 0.437268 0.236242 1.0000\n Cl Cl8 1.0 0.070401 0.937268 0.763758 1.0000\n Cl Cl9 1.0 0.162136 0.727802 0.440214 1.0000\n Cl Cl10 1.0 0.837864 0.227802 0.559786 1.0000\n Cl Cl11 1.0 0.662136 0.227802 0.05978599999999999 1.0000\n Cl Cl12 1.0 0.337864 0.727802 0.940214 1.0000\n Kr Kr1 1.0 0.789567107 0.530847117 0.47959932799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e45bdd6-e988-49c4-bfcd-842a556281d1", "mp_id": "mp-1246294", "action_prompt": "Insert a Ta atom in the line between atoms at indices 12 and 4, and the inserted atom must be 0.60 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Mg2Ti2S8\n_chemical_formula_sum \"Dy2 Mg2 Ti2 S8\"\n_cell_length_a 7.75151795\n_cell_length_b 7.607206660000001\n_cell_length_c 7.60030167\n_cell_angle_alpha 58.66867511000001\n_cell_angle_beta 59.36751187\n_cell_angle_gamma 59.34563601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.500003 0.5000119999999998 0.4999800000000001 1.0000\n Dy Dy2 1.0 9.999999999376761e-07 0.49999000000000005 0.50001 1.0000\n Mg Mg1 1.0 0.8767820000000001 0.8732119999999998 0.8732290000000001 1.0000\n Mg Mg2 1.0 0.12322 0.126788 0.126771 1.0000\n Ti Ti1 1.0 0.49999600000000016 0.500003 3.000000000000001e-06 1.0000\n Ti Ti2 1.0 0.5000010000000005 0.999992 0.5000110000000001 1.0000\n S S1 1.0 0.7211850000000006 0.7527559999999999 0.7527330000000002 1.0000\n S S2 1.0 0.26789500000000016 0.23286300000000001 0.731325 1.0000\n S S3 1.0 0.26797899999999986 0.731043 0.23298900000000006 1.0000\n S S4 1.0 0.7266909999999999 0.24727899999999997 0.24724200000000005 1.0000\n S S5 1.0 0.7320059999999999 0.26895499999999983 0.7670000000000002 1.0000\n S S6 1.0 0.2733069999999999 0.752723 0.752752 1.0000\n S S7 1.0 0.278817 0.2472329999999999 0.247281 1.0000\n S S8 1.0 0.7321190000000001 0.7671439999999998 0.26867500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Mg2Ti2S8Ta\n_chemical_formula_sum \"Dy2 Mg2 Ti2 S8 Ta1\"\n_cell_length_a 7.75151795\n_cell_length_b 7.607206660000001\n_cell_length_c 7.60030167\n_cell_angle_alpha 58.66867511000001\n_cell_angle_beta 59.36751187\n_cell_angle_gamma 59.34563601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.500003 0.5000119999999998 0.4999800000000001 1.0000\n Dy Dy2 1.0 9.999999999376761e-07 0.49999000000000005 0.50001 1.0000\n Mg Mg1 1.0 0.8767820000000001 0.8732119999999998 0.8732290000000001 1.0000\n Mg Mg2 1.0 0.12322 0.126788 0.126771 1.0000\n Ti Ti1 1.0 0.49999600000000016 0.500003 3.000000000000001e-06 1.0000\n Ti Ti2 1.0 0.5000010000000005 0.999992 0.5000110000000001 1.0000\n S S1 1.0 0.7211850000000006 0.7527559999999999 0.7527330000000002 1.0000\n S S2 1.0 0.26789500000000016 0.23286300000000001 0.731325 1.0000\n S S3 1.0 0.26797899999999986 0.731043 0.23298900000000006 1.0000\n S S4 1.0 0.7266909999999999 0.24727899999999997 0.24724200000000005 1.0000\n S S5 1.0 0.7320059999999999 0.26895499999999983 0.7670000000000002 1.0000\n S S6 1.0 0.2733069999999999 0.752723 0.752752 1.0000\n S S7 1.0 0.278817 0.2472329999999999 0.247281 1.0000\n S S8 1.0 0.7321190000000001 0.7671439999999998 0.26867500000000005 1.0000\n Ta Ta1 1.0 0.33057288600000007 0.3063811799999999 0.189417948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "280f6dbb-8000-448a-8ee2-659794bfc1c1", "mp_id": "mp-554002", "action_prompt": "Insert a Au atom in the line between atoms at indices 9 and 13, and the inserted atom must be 2.37 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H6O6\n_chemical_formula_sum \"Al2 H6 O6\"\n_cell_length_a 4.959562\n_cell_length_b 5.14807988\n_cell_length_c 5.19558482\n_cell_angle_alpha 103.44678532\n_cell_angle_beta 98.72321195\n_cell_angle_gamma 118.00210368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.847873 0.68849 0.001744 1.0000\n Al Al2 1.0 0.170235 0.330839 0.999354 1.0000\n H H1 1.0 0.5221169999999999 0.8796809999999999 0.215734 1.0000\n H H2 1.0 0.28791799999999995 0.178487 0.418437 1.0000\n H H3 1.0 0.07921499999999998 0.55447 0.614811 1.0000\n H H4 1.0 0.7540649999999994 0.319819 0.23770499999999997 1.0000\n H H5 1.0 0.4697779999999999 0.11846899999999998 0.7734499999999999 1.0000\n H H6 1.0 0.724544 0.8449429999999999 0.591891 1.0000\n O O1 1.0 0.438268 0.29425 0.783811 1.0000\n O O2 1.0 0.958406 0.47876 0.228222 1.0000\n O O3 1.0 0.06533599999999999 0.548961 0.7998609999999999 1.0000\n O O4 1.0 0.231287 0.09466499999999997 0.21278799999999998 1.0000\n O O5 1.0 0.578105 0.722605 0.22513 1.0000\n O O6 1.0 0.7979519999999997 0.928561 0.7982629999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H6O6Au\n_chemical_formula_sum \"Al2 H6 O6 Au1\"\n_cell_length_a 4.959562\n_cell_length_b 5.14807988\n_cell_length_c 5.19558482\n_cell_angle_alpha 103.44678532\n_cell_angle_beta 98.72321195\n_cell_angle_gamma 118.00210368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.847873 0.68849 0.001744 1.0000\n Al Al2 1.0 0.170235 0.330839 0.999354 1.0000\n H H1 1.0 0.5221169999999999 0.8796809999999999 0.215734 1.0000\n H H2 1.0 0.28791799999999995 0.178487 0.418437 1.0000\n H H3 1.0 0.07921499999999998 0.55447 0.614811 1.0000\n H H4 1.0 0.7540649999999994 0.319819 0.23770499999999997 1.0000\n H H5 1.0 0.4697779999999999 0.11846899999999998 0.7734499999999999 1.0000\n H H6 1.0 0.724544 0.8449429999999999 0.591891 1.0000\n O O1 1.0 0.438268 0.29425 0.783811 1.0000\n O O2 1.0 0.958406 0.47876 0.228222 1.0000\n O O3 1.0 0.06533599999999999 0.548961 0.7998609999999999 1.0000\n O O4 1.0 0.231287 0.09466499999999997 0.21278799999999998 1.0000\n O O5 1.0 0.578105 0.722605 0.22513 1.0000\n O O6 1.0 0.7979519999999997 0.928561 0.7982629999999997 1.0000\n Au Au1 1.0 0.8568386179999998 0.763484033 0.5890579529999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73e659c2-c125-4f71-bae0-bb1f9b11b4b5", "mp_id": "mp-765804", "action_prompt": "Insert a Nb atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.02 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6VF8\n_chemical_formula_sum \"Li6 V1 F8\"\n_cell_length_a 5.93882439\n_cell_length_b 5.93882439\n_cell_length_c 5.93882439\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li6 1.0 7.477729272443811e-17 0.49999999999999994 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24592699999999995 0.754073 0.7540730000000001 1.0000\n F F2 1.0 0.24999999999999994 0.24999999999999997 0.25 1.0000\n F F3 1.0 0.7500000000000001 0.75 0.75 1.0000\n F F4 1.0 0.7540729999999997 0.245927 0.24592700000000003 1.0000\n F F5 1.0 0.245927 0.24592699999999992 0.7540730000000001 1.0000\n F F6 1.0 0.24592700000000003 0.754073 0.24592700000000003 1.0000\n F F7 1.0 0.7540729999999999 0.24592699999999992 0.7540730000000001 1.0000\n F F8 1.0 0.7540729999999999 0.754073 0.24592700000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6VF8Nb\n_chemical_formula_sum \"Li6 V1 F8 Nb1\"\n_cell_length_a 5.93882439\n_cell_length_b 5.93882439\n_cell_length_c 5.93882439\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Li Li2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li6 1.0 7.477729272443811e-17 0.49999999999999994 0.49999999999999994 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24592699999999995 0.754073 0.7540730000000001 1.0000\n F F2 1.0 0.24999999999999994 0.24999999999999997 0.25 1.0000\n F F3 1.0 0.7500000000000001 0.75 0.75 1.0000\n F F4 1.0 0.7540729999999997 0.245927 0.24592700000000003 1.0000\n F F5 1.0 0.245927 0.24592699999999992 0.7540730000000001 1.0000\n F F6 1.0 0.24592700000000003 0.754073 0.24592700000000003 1.0000\n F F7 1.0 0.7540729999999999 0.24592699999999992 0.7540730000000001 1.0000\n F F8 1.0 0.7540729999999999 0.754073 0.24592700000000003 1.0000\n Nb Nb1 1.0 0.40049999999999997 0.0 0.4004999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc0e2e39-0fa7-4d26-a715-ef4717758215", "mp_id": "mp-1250606", "action_prompt": "Insert a Sc atom in the line between atoms at indices 0 and 39, and the inserted atom must be 0.36 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al2H20Cl2O16\n_chemical_formula_sum \"Ca4 Al2 H20 Cl2 O16\"\n_cell_length_a 10.74289779\n_cell_length_b 8.85810288\n_cell_length_c 8.85810288\n_cell_angle_alpha 41.84762657000001\n_cell_angle_beta 100.38471685999998\n_cell_angle_gamma 100.38471685999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.826287 0.49564700000000006 0.57794 1.0000\n Ca Ca2 1.0 0.673713 0.92206 0.004353 1.0000\n Ca Ca3 1.0 0.17371299999999998 0.5043529999999999 0.42206 1.0000\n Ca Ca4 1.0 0.326287 0.07794 0.995647 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.542981 0.37983999999999996 0.239447 1.0000\n H H2 1.0 0.957019 0.260553 0.12016 1.0000\n H H3 1.0 0.457019 0.6201600000000002 0.7605529999999999 1.0000\n H H4 1.0 0.04298100000000001 0.739447 0.87984 1.0000\n H H5 1.0 0.819842 0.9112919999999998 0.483053 1.0000\n H H6 1.0 0.680158 0.016947000000000018 0.588708 1.0000\n H H7 1.0 0.180158 0.08870799999999997 0.516947 1.0000\n H H8 1.0 0.31984199999999996 0.983053 0.411292 1.0000\n H H9 1.0 0.372894 0.794736 0.937631 1.0000\n H H10 1.0 0.127106 0.562369 0.705264 1.0000\n H H11 1.0 0.627106 0.20526399999999997 0.062369 1.0000\n H H12 1.0 0.872894 0.437631 0.294736 1.0000\n H H13 1.0 0.90503 0.7392659999999999 0.707852 1.0000\n H H14 1.0 0.59497 0.7921480000000002 0.7607339999999999 1.0000\n H H15 1.0 0.09497 0.260734 0.292148 1.0000\n H H16 1.0 0.40503 0.20785199999999998 0.23926599999999998 1.0000\n H H17 1.0 0.985697 0.7134450000000001 0.936474 1.0000\n H H18 1.0 0.514303 0.5635260000000001 0.786555 1.0000\n H H19 1.0 0.014303000000000003 0.286555 0.063526 1.0000\n H H20 1.0 0.485697 0.436474 0.213446 1.0000\n Cl Cl1 1.0 0.75 0.235109 0.264891 1.0000\n Cl Cl2 1.0 0.25 0.764891 0.7351089999999999 1.0000\n O O1 1.0 0.640314 0.6163790000000001 0.368254 1.0000\n O O2 1.0 0.8596859999999998 0.13174599999999997 0.883621 1.0000\n O O3 1.0 0.359686 0.38362099999999993 0.631746 1.0000\n O O4 1.0 0.140314 0.868254 0.116379 1.0000\n O O5 1.0 0.430667 0.844787 0.997558 1.0000\n O O6 1.0 0.06933300000000005 0.5024419999999999 0.655213 1.0000\n O O7 1.0 0.569333 0.155213 0.002442 1.0000\n O O8 1.0 0.930667 0.497558 0.344787 1.0000\n O O9 1.0 0.386354 0.684561 0.233241 1.0000\n O O10 1.0 0.113646 0.2667590000000001 0.815439 1.0000\n O O11 1.0 0.613646 0.315439 0.766759 1.0000\n O O12 1.0 0.886354 0.733241 0.184561 1.0000\n O O13 1.0 0.8556370000000005 0.7615189999999998 0.58946 1.0000\n O O14 1.0 0.6443629999999999 0.9105400000000001 0.738481 1.0000\n O O15 1.0 0.144363 0.23848100000000003 0.41053999999999996 1.0000\n O O16 1.0 0.355637 0.08945999999999998 0.261519 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al2H20Cl2O16Sc\n_chemical_formula_sum \"Ca4 Al2 H20 Cl2 O16 Sc1\"\n_cell_length_a 10.74289779\n_cell_length_b 8.85810288\n_cell_length_c 8.85810288\n_cell_angle_alpha 41.84762657000001\n_cell_angle_beta 100.38471685999998\n_cell_angle_gamma 100.38471685999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.826287 0.49564700000000006 0.57794 1.0000\n Ca Ca2 1.0 0.673713 0.92206 0.004353 1.0000\n Ca Ca3 1.0 0.17371299999999998 0.5043529999999999 0.42206 1.0000\n Ca Ca4 1.0 0.326287 0.07794 0.995647 1.0000\n Al Al1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.542981 0.37983999999999996 0.239447 1.0000\n H H2 1.0 0.957019 0.260553 0.12016 1.0000\n H H3 1.0 0.457019 0.6201600000000002 0.7605529999999999 1.0000\n H H4 1.0 0.04298100000000001 0.739447 0.87984 1.0000\n H H5 1.0 0.819842 0.9112919999999998 0.483053 1.0000\n H H6 1.0 0.680158 0.016947000000000018 0.588708 1.0000\n H H7 1.0 0.180158 0.08870799999999997 0.516947 1.0000\n H H8 1.0 0.31984199999999996 0.983053 0.411292 1.0000\n H H9 1.0 0.372894 0.794736 0.937631 1.0000\n H H10 1.0 0.127106 0.562369 0.705264 1.0000\n H H11 1.0 0.627106 0.20526399999999997 0.062369 1.0000\n H H12 1.0 0.872894 0.437631 0.294736 1.0000\n H H13 1.0 0.90503 0.7392659999999999 0.707852 1.0000\n H H14 1.0 0.59497 0.7921480000000002 0.7607339999999999 1.0000\n H H15 1.0 0.09497 0.260734 0.292148 1.0000\n H H16 1.0 0.40503 0.20785199999999998 0.23926599999999998 1.0000\n H H17 1.0 0.985697 0.7134450000000001 0.936474 1.0000\n H H18 1.0 0.514303 0.5635260000000001 0.786555 1.0000\n H H19 1.0 0.014303000000000003 0.286555 0.063526 1.0000\n H H20 1.0 0.485697 0.436474 0.213446 1.0000\n Cl Cl1 1.0 0.75 0.235109 0.264891 1.0000\n Cl Cl2 1.0 0.25 0.764891 0.7351089999999999 1.0000\n O O1 1.0 0.640314 0.6163790000000001 0.368254 1.0000\n O O2 1.0 0.8596859999999998 0.13174599999999997 0.883621 1.0000\n O O3 1.0 0.359686 0.38362099999999993 0.631746 1.0000\n O O4 1.0 0.140314 0.868254 0.116379 1.0000\n O O5 1.0 0.430667 0.844787 0.997558 1.0000\n O O6 1.0 0.06933300000000005 0.5024419999999999 0.655213 1.0000\n O O7 1.0 0.569333 0.155213 0.002442 1.0000\n O O8 1.0 0.930667 0.497558 0.344787 1.0000\n O O9 1.0 0.386354 0.684561 0.233241 1.0000\n O O10 1.0 0.113646 0.2667590000000001 0.815439 1.0000\n O O11 1.0 0.613646 0.315439 0.766759 1.0000\n O O12 1.0 0.886354 0.733241 0.184561 1.0000\n O O13 1.0 0.8556370000000005 0.7615189999999998 0.58946 1.0000\n O O14 1.0 0.6443629999999999 0.9105400000000001 0.738481 1.0000\n O O15 1.0 0.144363 0.23848100000000003 0.41053999999999996 1.0000\n O O16 1.0 0.355637 0.08945999999999998 0.261519 1.0000\n Sc Sc1 1.0 0.834936648 0.5298605359999999 0.521293424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "517dbc5d-ecd4-40ba-a0ac-64ecb6e6c0d8", "mp_id": "mp-2216235", "action_prompt": "Insert a Eu atom in the line between atoms at indices 27 and 40, and the inserted atom must be 9.28 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgBi4P8O28\n_chemical_formula_sum \"Mg1 Bi4 P8 O28\"\n_cell_length_a 9.23606738\n_cell_length_b 5.248148989999999\n_cell_length_c 13.60261934\n_cell_angle_alpha 89.69533841\n_cell_angle_beta 103.8476226\n_cell_angle_gamma 90.14299218999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333295 0.26808800000000005 0.22589300000000004 1.0000\n Bi Bi1 1.0 0.252443 0.7627680000000001 0.532159 1.0000\n Bi Bi2 1.0 0.77523 0.7334480000000001 0.023367 1.0000\n Bi Bi3 1.0 0.247926 0.27491000000000004 0.957015 1.0000\n Bi Bi4 1.0 0.728329 0.237648 0.47232100000000005 1.0000\n P P1 1.0 0.480064 0.75622 0.34983200000000003 1.0000\n P P2 1.0 0.023798000000000014 0.7695360000000001 0.850031 1.0000\n P P3 1.0 0.568618 0.250634 0.873159 1.0000\n P P4 1.0 0.450685 0.761266 0.12385400000000003 1.0000\n P P5 1.0 0.05921100000000006 0.23777400000000007 0.38614100000000007 1.0000\n P P6 1.0 0.9279459999999999 0.7563760000000003 0.623111 1.0000\n P P7 1.0 0.4835229999999999 0.253634 0.645157 1.0000\n P P8 1.0 0.0075730000000000085 0.215857 0.15505200000000005 1.0000\n O O1 1.0 0.806601 0.570049 0.574413 1.0000\n O O2 1.0 0.14272800000000002 0.284287 0.11171600000000002 1.0000\n O O3 1.0 0.577997 0.14511 0.578553 1.0000\n O O4 1.0 0.328923 0.8920860000000002 0.045527 1.0000\n O O5 1.0 0.065642 0.9538070000000001 0.41659 1.0000\n O O6 1.0 0.08713600000000012 0.6653580000000001 0.6238010000000002 1.0000\n O O7 1.0 0.936547 0.6490829999999999 0.9215010000000002 1.0000\n O O8 1.0 0.445715 0.5396 0.627799 1.0000\n O O9 1.0 0.9045329999999999 0.345273 0.376063 1.0000\n O O10 1.0 0.369323 0.8838550000000002 0.40177300000000005 1.0000\n O O11 1.0 0.6412059999999999 0.8367990000000001 0.388489 1.0000\n O O12 1.0 0.4241649999999999 0.473123 0.128842 1.0000\n O O13 1.0 0.963658 0.934874 0.140936 1.0000\n O O14 1.0 0.16073100000000007 0.608764 0.8481610000000002 1.0000\n O O15 1.0 0.873965 0.391488 0.12821 1.0000\n O O16 1.0 0.5880460000000001 0.243471 0.7584670000000002 1.0000\n O O17 1.0 0.342296 0.09096500000000003 0.640412 1.0000\n O O18 1.0 0.9138359999999999 0.766696 0.738829 1.0000\n O O19 1.0 0.41319600000000006 0.144269 0.8701550000000001 1.0000\n O O20 1.0 0.460557 0.466789 0.338195 1.0000\n O O21 1.0 0.6104849999999999 0.833309 0.12388700000000002 1.0000\n O O22 1.0 0.099515 0.251538 0.274764 1.0000\n O O23 1.0 0.190468 0.383129 0.4524440000000001 1.0000\n O O24 1.0 0.058869 0.053769000000000004 0.871563 1.0000\n O O25 1.0 0.902113 0.029017000000000005 0.580555 1.0000\n O O26 1.0 0.421249 0.885424 0.232647 1.0000\n O O27 1.0 0.58102 0.528511 0.910591 1.0000\n O O28 1.0 0.7008389999999998 0.096399 0.9331290000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgBi4P8O28Eu\n_chemical_formula_sum \"Mg1 Bi4 P8 O28 Eu1\"\n_cell_length_a 9.23606738\n_cell_length_b 5.248148989999999\n_cell_length_c 13.60261934\n_cell_angle_alpha 89.69533841\n_cell_angle_beta 103.8476226\n_cell_angle_gamma 90.14299218999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333295 0.26808800000000005 0.22589300000000004 1.0000\n Bi Bi1 1.0 0.252443 0.7627680000000001 0.532159 1.0000\n Bi Bi2 1.0 0.77523 0.7334480000000001 0.023367 1.0000\n Bi Bi3 1.0 0.247926 0.27491000000000004 0.957015 1.0000\n Bi Bi4 1.0 0.728329 0.237648 0.47232100000000005 1.0000\n P P1 1.0 0.480064 0.75622 0.34983200000000003 1.0000\n P P2 1.0 0.023798000000000014 0.7695360000000001 0.850031 1.0000\n P P3 1.0 0.568618 0.250634 0.873159 1.0000\n P P4 1.0 0.450685 0.761266 0.12385400000000003 1.0000\n P P5 1.0 0.05921100000000006 0.23777400000000007 0.38614100000000007 1.0000\n P P6 1.0 0.9279459999999999 0.7563760000000003 0.623111 1.0000\n P P7 1.0 0.4835229999999999 0.253634 0.645157 1.0000\n P P8 1.0 0.0075730000000000085 0.215857 0.15505200000000005 1.0000\n O O1 1.0 0.806601 0.570049 0.574413 1.0000\n O O2 1.0 0.14272800000000002 0.284287 0.11171600000000002 1.0000\n O O3 1.0 0.577997 0.14511 0.578553 1.0000\n O O4 1.0 0.328923 0.8920860000000002 0.045527 1.0000\n O O5 1.0 0.065642 0.9538070000000001 0.41659 1.0000\n O O6 1.0 0.08713600000000012 0.6653580000000001 0.6238010000000002 1.0000\n O O7 1.0 0.936547 0.6490829999999999 0.9215010000000002 1.0000\n O O8 1.0 0.445715 0.5396 0.627799 1.0000\n O O9 1.0 0.9045329999999999 0.345273 0.376063 1.0000\n O O10 1.0 0.369323 0.8838550000000002 0.40177300000000005 1.0000\n O O11 1.0 0.6412059999999999 0.8367990000000001 0.388489 1.0000\n O O12 1.0 0.4241649999999999 0.473123 0.128842 1.0000\n O O13 1.0 0.963658 0.934874 0.140936 1.0000\n O O14 1.0 0.16073100000000007 0.608764 0.8481610000000002 1.0000\n O O15 1.0 0.873965 0.391488 0.12821 1.0000\n O O16 1.0 0.5880460000000001 0.243471 0.7584670000000002 1.0000\n O O17 1.0 0.342296 0.09096500000000003 0.640412 1.0000\n O O18 1.0 0.9138359999999999 0.766696 0.738829 1.0000\n O O19 1.0 0.41319600000000006 0.144269 0.8701550000000001 1.0000\n O O20 1.0 0.460557 0.466789 0.338195 1.0000\n O O21 1.0 0.6104849999999999 0.833309 0.12388700000000002 1.0000\n O O22 1.0 0.099515 0.251538 0.274764 1.0000\n O O23 1.0 0.190468 0.383129 0.4524440000000001 1.0000\n O O24 1.0 0.058869 0.053769000000000004 0.871563 1.0000\n O O25 1.0 0.902113 0.029017000000000005 0.580555 1.0000\n O O26 1.0 0.421249 0.885424 0.232647 1.0000\n O O27 1.0 0.58102 0.528511 0.910591 1.0000\n O O28 1.0 0.7008389999999998 0.096399 0.9331290000000001 1.0000\n Eu Eu1 1.0 0.7345985699999998 0.15394135500000003 0.776169795 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2da85081-5703-4a62-ab48-fa3bfe783f76", "mp_id": "mp-554749", "action_prompt": "Insert a Tm atom in the line between atoms at indices 65 and 63, and the inserted atom must be 1.13 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural P18Ir6O54\n_chemical_formula_sum \"P18 Ir6 O54\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n", "output": "data_image0\n_chemical_formula_structural P18Ir6O54Tm\n_chemical_formula_sum \"P18 Ir6 O54 Tm1\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n Tm Tm1 1.0 0.6664132756000001 0.5082314192 0.6248729630000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63e4e687-5fab-4aba-badc-41d8fd29ab4e", "mp_id": "mp-1040209", "action_prompt": "Insert a Mc atom in the line between atoms at indices 51 and 28, and the inserted atom must be 4.75 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg30GaO32\n_chemical_formula_sum \"K1 Mg30 Ga1 O32\"\n_cell_length_a 8.606815\n_cell_length_b 8.606815\n_cell_length_c 8.552012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25463 0.0 0.248897 1.0000\n Mg Mg8 1.0 0.25463 0.0 0.751103 1.0000\n Mg Mg9 1.0 0.74537 0.0 0.248897 1.0000\n Mg Mg10 1.0 0.74537 0.0 0.751103 1.0000\n Mg Mg11 1.0 0.250252 0.4999999999999999 0.248986 1.0000\n Mg Mg12 1.0 0.250252 0.4999999999999999 0.751014 1.0000\n Mg Mg13 1.0 0.749748 0.4999999999999999 0.248986 1.0000\n Mg Mg14 1.0 0.749748 0.4999999999999999 0.751014 1.0000\n Mg Mg15 1.0 0.0 0.25463 0.248897 1.0000\n Mg Mg16 1.0 0.0 0.25463 0.751103 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250252 0.248986 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250252 0.751014 1.0000\n Mg Mg19 1.0 0.0 0.74537 0.248897 1.0000\n Mg Mg20 1.0 0.0 0.74537 0.751103 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749748 0.248986 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749748 0.751014 1.0000\n Mg Mg23 1.0 0.251664 0.251664 0.0 1.0000\n Mg Mg24 1.0 0.251076 0.251076 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.748336 0.251664 0.0 1.0000\n Mg Mg26 1.0 0.748924 0.251076 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.251664 0.748336 0.0 1.0000\n Mg Mg28 1.0 0.251076 0.748924 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748336 0.748336 0.0 1.0000\n Mg Mg30 1.0 0.748924 0.748924 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.273196 0.0 1.0000\n O O2 1.0 0.0 0.24785199999999996 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.254089 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.24972500000000003 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.726804 0.0 1.0000\n O O6 1.0 0.0 0.752148 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.745911 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.750275 0.4999999999999999 1.0000\n O O9 1.0 0.24899800000000002 0.24899800000000002 0.250371 1.0000\n O O10 1.0 0.24899800000000002 0.24899800000000002 0.749629 1.0000\n O O11 1.0 0.751002 0.24899800000000002 0.250371 1.0000\n O O12 1.0 0.751002 0.24899800000000002 0.749629 1.0000\n O O13 1.0 0.24899800000000002 0.751002 0.250371 1.0000\n O O14 1.0 0.24899800000000002 0.751002 0.749629 1.0000\n O O15 1.0 0.751002 0.751002 0.250371 1.0000\n O O16 1.0 0.751002 0.751002 0.749629 1.0000\n O O17 1.0 0.0 0.0 0.279567 1.0000\n O O18 1.0 0.0 0.0 0.720433 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.256241 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.743759 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.256241 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.743759 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.251941 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.748059 1.0000\n O O25 1.0 0.273196 0.0 0.0 1.0000\n O O26 1.0 0.24785199999999996 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.726804 0.0 0.0 1.0000\n O O28 1.0 0.752148 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.254089 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.24972500000000003 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745911 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.750275 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg30GaO32Mc\n_chemical_formula_sum \"K1 Mg30 Ga1 O32 Mc1\"\n_cell_length_a 8.606815\n_cell_length_b 8.606815\n_cell_length_c 8.552012\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.25463 0.0 0.248897 1.0000\n Mg Mg8 1.0 0.25463 0.0 0.751103 1.0000\n Mg Mg9 1.0 0.74537 0.0 0.248897 1.0000\n Mg Mg10 1.0 0.74537 0.0 0.751103 1.0000\n Mg Mg11 1.0 0.250252 0.4999999999999999 0.248986 1.0000\n Mg Mg12 1.0 0.250252 0.4999999999999999 0.751014 1.0000\n Mg Mg13 1.0 0.749748 0.4999999999999999 0.248986 1.0000\n Mg Mg14 1.0 0.749748 0.4999999999999999 0.751014 1.0000\n Mg Mg15 1.0 0.0 0.25463 0.248897 1.0000\n Mg Mg16 1.0 0.0 0.25463 0.751103 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250252 0.248986 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250252 0.751014 1.0000\n Mg Mg19 1.0 0.0 0.74537 0.248897 1.0000\n Mg Mg20 1.0 0.0 0.74537 0.751103 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749748 0.248986 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749748 0.751014 1.0000\n Mg Mg23 1.0 0.251664 0.251664 0.0 1.0000\n Mg Mg24 1.0 0.251076 0.251076 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.748336 0.251664 0.0 1.0000\n Mg Mg26 1.0 0.748924 0.251076 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.251664 0.748336 0.0 1.0000\n Mg Mg28 1.0 0.251076 0.748924 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748336 0.748336 0.0 1.0000\n Mg Mg30 1.0 0.748924 0.748924 0.4999999999999999 1.0000\n Ga Ga1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.273196 0.0 1.0000\n O O2 1.0 0.0 0.24785199999999996 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.254089 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.24972500000000003 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.726804 0.0 1.0000\n O O6 1.0 0.0 0.752148 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.745911 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.750275 0.4999999999999999 1.0000\n O O9 1.0 0.24899800000000002 0.24899800000000002 0.250371 1.0000\n O O10 1.0 0.24899800000000002 0.24899800000000002 0.749629 1.0000\n O O11 1.0 0.751002 0.24899800000000002 0.250371 1.0000\n O O12 1.0 0.751002 0.24899800000000002 0.749629 1.0000\n O O13 1.0 0.24899800000000002 0.751002 0.250371 1.0000\n O O14 1.0 0.24899800000000002 0.751002 0.749629 1.0000\n O O15 1.0 0.751002 0.751002 0.250371 1.0000\n O O16 1.0 0.751002 0.751002 0.749629 1.0000\n O O17 1.0 0.0 0.0 0.279567 1.0000\n O O18 1.0 0.0 0.0 0.720433 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.256241 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.743759 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.256241 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.743759 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.251941 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.748059 1.0000\n O O25 1.0 0.273196 0.0 0.0 1.0000\n O O26 1.0 0.24785199999999996 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.726804 0.0 0.0 1.0000\n O O28 1.0 0.752148 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.254089 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.24972500000000003 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745911 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.750275 0.4999999999999999 0.4999999999999999 1.0000\n Mc Mc1 1.0 0.333718768 0.500281232 0.5809279879999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "914dd9d3-788d-47b6-b19a-eca84f405e5d", "mp_id": "mp-19408", "action_prompt": "Insert a Nb atom in the line between atoms at indices 16 and 10, and the inserted atom must be 4.54 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8O20\n_chemical_formula_sum \"Li4 V8 O20\"\n_cell_length_a 3.642142\n_cell_length_b 9.89108\n_cell_length_c 11.118627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.177021 0.7783489999999998 1.0000\n Li Li2 1.0 0.75 0.822979 0.221651 1.0000\n Li Li3 1.0 0.75 0.322979 0.278349 1.0000\n Li Li4 1.0 0.25 0.677021 0.7216510000000002 1.0000\n V V1 1.0 0.25 0.376822 0.504122 1.0000\n V V2 1.0 0.75 0.623178 0.495878 1.0000\n V V3 1.0 0.75 0.12317799999999998 0.004122 1.0000\n V V4 1.0 0.25 0.876822 0.995878 1.0000\n V V5 1.0 0.25 0.067267 0.40318199999999993 1.0000\n V V6 1.0 0.75 0.932733 0.596818 1.0000\n V V7 1.0 0.75 0.432733 0.903182 1.0000\n V V8 1.0 0.25 0.567267 0.096818 1.0000\n O O1 1.0 0.25 0.240836 0.369156 1.0000\n O O2 1.0 0.75 0.759164 0.630844 1.0000\n O O3 1.0 0.75 0.259164 0.869156 1.0000\n O O4 1.0 0.25 0.740836 0.130844 1.0000\n O O5 1.0 0.25 0.48106299999999996 0.222544 1.0000\n O O6 1.0 0.75 0.518937 0.777456 1.0000\n O O7 1.0 0.75 0.018937 0.722544 1.0000\n O O8 1.0 0.25 0.981063 0.277456 1.0000\n O O9 1.0 0.25 0.28098 0.626539 1.0000\n O O10 1.0 0.75 0.71902 0.37346099999999993 1.0000\n O O11 1.0 0.75 0.21901999999999996 0.126539 1.0000\n O O12 1.0 0.25 0.78098 0.8734610000000002 1.0000\n O O13 1.0 0.25 0.572115 0.549272 1.0000\n O O14 1.0 0.75 0.42788499999999996 0.450728 1.0000\n O O15 1.0 0.75 0.927885 0.049272 1.0000\n O O16 1.0 0.25 0.072115 0.9507280000000001 1.0000\n O O17 1.0 0.25 0.440883 0.955999 1.0000\n O O18 1.0 0.75 0.559117 0.044001 1.0000\n O O19 1.0 0.75 0.059117 0.45599899999999993 1.0000\n O O20 1.0 0.25 0.940883 0.544001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8O20Nb\n_chemical_formula_sum \"Li4 V8 O20 Nb1\"\n_cell_length_a 3.642142\n_cell_length_b 9.89108\n_cell_length_c 11.118627\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.177021 0.7783489999999998 1.0000\n Li Li2 1.0 0.75 0.822979 0.221651 1.0000\n Li Li3 1.0 0.75 0.322979 0.278349 1.0000\n Li Li4 1.0 0.25 0.677021 0.7216510000000002 1.0000\n V V1 1.0 0.25 0.376822 0.504122 1.0000\n V V2 1.0 0.75 0.623178 0.495878 1.0000\n V V3 1.0 0.75 0.12317799999999998 0.004122 1.0000\n V V4 1.0 0.25 0.876822 0.995878 1.0000\n V V5 1.0 0.25 0.067267 0.40318199999999993 1.0000\n V V6 1.0 0.75 0.932733 0.596818 1.0000\n V V7 1.0 0.75 0.432733 0.903182 1.0000\n V V8 1.0 0.25 0.567267 0.096818 1.0000\n O O1 1.0 0.25 0.240836 0.369156 1.0000\n O O2 1.0 0.75 0.759164 0.630844 1.0000\n O O3 1.0 0.75 0.259164 0.869156 1.0000\n O O4 1.0 0.25 0.740836 0.130844 1.0000\n O O5 1.0 0.25 0.48106299999999996 0.222544 1.0000\n O O6 1.0 0.75 0.518937 0.777456 1.0000\n O O7 1.0 0.75 0.018937 0.722544 1.0000\n O O8 1.0 0.25 0.981063 0.277456 1.0000\n O O9 1.0 0.25 0.28098 0.626539 1.0000\n O O10 1.0 0.75 0.71902 0.37346099999999993 1.0000\n O O11 1.0 0.75 0.21901999999999996 0.126539 1.0000\n O O12 1.0 0.25 0.78098 0.8734610000000002 1.0000\n O O13 1.0 0.25 0.572115 0.549272 1.0000\n O O14 1.0 0.75 0.42788499999999996 0.450728 1.0000\n O O15 1.0 0.75 0.927885 0.049272 1.0000\n O O16 1.0 0.25 0.072115 0.9507280000000001 1.0000\n O O17 1.0 0.25 0.440883 0.955999 1.0000\n O O18 1.0 0.75 0.559117 0.044001 1.0000\n O O19 1.0 0.75 0.059117 0.45599899999999993 1.0000\n O O20 1.0 0.25 0.940883 0.544001 1.0000\n Nb Nb1 1.0 0.541 0.45293493999999995 0.618675316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9160251b-f7eb-461c-8738-37b2ebb5522b", "mp_id": "mp-9750", "action_prompt": "Insert a Ne atom in the line between atoms at indices 1 and 3, and the inserted atom must be 3.21 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2P2O10\n_chemical_formula_sum \"Sb2 P2 O10\"\n_cell_length_a 5.26815699\n_cell_length_b 5.268157899999999\n_cell_length_c 7.05433983\n_cell_angle_alpha 106.36092716\n_cell_angle_beta 106.36092178999999\n_cell_angle_gamma 99.94077481000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.33235582 0.66764418 0.25 1.0000\n P P2 1.0 0.6676441800000001 0.3323558200000001 0.75 1.0000\n O O1 1.0 0.25882073 0.37415758 0.09630269 1.0000\n O O2 1.0 0.62584242 0.7411792700000001 0.40369731 1.0000\n O O3 1.0 0.74117927 0.62584242 0.9036973100000001 1.0000\n O O4 1.0 0.37415758 0.25882073 0.59630269 1.0000\n O O5 1.0 0.09165938000000003 0.9083406200000002 0.75 1.0000\n O O6 1.0 0.90834062 0.09165938000000001 0.25 1.0000\n O O7 1.0 0.13217188000000002 0.6856228700000002 0.37185213000000006 1.0000\n O O8 1.0 0.31437713 0.86782812 0.12814787 1.0000\n O O9 1.0 0.86782812 0.31437713 0.62814787 1.0000\n O O10 1.0 0.6856228699999999 0.13217188 0.87185213 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2P2O10Ne\n_chemical_formula_sum \"Sb2 P2 O10 Ne1\"\n_cell_length_a 5.26815699\n_cell_length_b 5.268157899999999\n_cell_length_c 7.05433983\n_cell_angle_alpha 106.36092716\n_cell_angle_beta 106.36092178999999\n_cell_angle_gamma 99.94077481000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Sb Sb2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.33235582 0.66764418 0.25 1.0000\n P P2 1.0 0.6676441800000001 0.3323558200000001 0.75 1.0000\n O O1 1.0 0.25882073 0.37415758 0.09630269 1.0000\n O O2 1.0 0.62584242 0.7411792700000001 0.40369731 1.0000\n O O3 1.0 0.74117927 0.62584242 0.9036973100000001 1.0000\n O O4 1.0 0.37415758 0.25882073 0.59630269 1.0000\n O O5 1.0 0.09165938000000003 0.9083406200000002 0.75 1.0000\n O O6 1.0 0.90834062 0.09165938000000001 0.25 1.0000\n O O7 1.0 0.13217188000000002 0.6856228700000002 0.37185213000000006 1.0000\n O O8 1.0 0.31437713 0.86782812 0.12814787 1.0000\n O O9 1.0 0.86782812 0.31437713 0.62814787 1.0000\n O O10 1.0 0.6856228699999999 0.13217188 0.87185213 1.0000\n Ne Ne1 1.0 0.42328641011999996 0.2107135898800001 0.47550000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1a1490c-1585-4f86-bc7a-9b086bab348f", "mp_id": "mp-1028096", "action_prompt": "Insert a Ds atom in the line between atoms at indices 11 and 7, and the inserted atom must be 0.80 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnSi\n_chemical_formula_sum \"Mg14 Mn1 Si1\"\n_cell_length_a 6.20733672\n_cell_length_b 6.20733624\n_cell_length_c 10.20989807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16758313999999996 0.83379107 0.125 1.0000\n Mg Mg2 1.0 0.1651272899999999 0.83256315 0.625 1.0000\n Mg Mg3 1.0 0.66620893 0.33241686 0.125 1.0000\n Mg Mg4 1.0 0.66743685 0.33487271 0.625 1.0000\n Mg Mg5 1.0 0.66620893 0.83379107 0.125 1.0000\n Mg Mg6 1.0 0.66743685 0.83256315 0.625 1.0000\n Mg Mg7 1.0 0.32961655 0.17038345 0.37410161 1.0000\n Mg Mg8 1.0 0.32961655 0.17038345 0.87589839 1.0000\n Mg Mg9 1.0 0.32961655 0.6592341 0.37410161 1.0000\n Mg Mg10 1.0 0.32961655 0.6592341 0.87589839 1.0000\n Mg Mg11 1.0 0.8407659 0.17038345 0.37410161 1.0000\n Mg Mg12 1.0 0.8407659 0.17038345 0.87589839 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3732779 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8767221 1.0000\n Mn Mn1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Si Si1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnSiDs\n_chemical_formula_sum \"Mg14 Mn1 Si1 Ds1\"\n_cell_length_a 6.20733672\n_cell_length_b 6.20733624\n_cell_length_c 10.20989807\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16758313999999996 0.83379107 0.125 1.0000\n Mg Mg2 1.0 0.1651272899999999 0.83256315 0.625 1.0000\n Mg Mg3 1.0 0.66620893 0.33241686 0.125 1.0000\n Mg Mg4 1.0 0.66743685 0.33487271 0.625 1.0000\n Mg Mg5 1.0 0.66620893 0.83379107 0.125 1.0000\n Mg Mg6 1.0 0.66743685 0.83256315 0.625 1.0000\n Mg Mg7 1.0 0.32961655 0.17038345 0.37410161 1.0000\n Mg Mg8 1.0 0.32961655 0.17038345 0.87589839 1.0000\n Mg Mg9 1.0 0.32961655 0.6592341 0.37410161 1.0000\n Mg Mg10 1.0 0.32961655 0.6592341 0.87589839 1.0000\n Mg Mg11 1.0 0.8407659 0.17038345 0.37410161 1.0000\n Mg Mg12 1.0 0.8407659 0.17038345 0.87589839 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.3732779 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.8767221 1.0000\n Mn Mn1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Si Si1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n Ds Ds1 1.0 0.7119562638 0.17038345 0.87589839 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2f5f3a6-79e5-42fa-9d9a-233f1965bc49", "mp_id": "mp-680113", "action_prompt": "Insert a No atom in the line between atoms at indices 27 and 2, and the inserted atom must be 5.57 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd11I22\n_chemical_formula_sum \"Cd11 I22\"\n_cell_length_a 4.34388855\n_cell_length_b 4.34388855\n_cell_length_c 81.037434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000844999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.20453800000000003 1.0000\n Cd Cd2 1.0 0.3333329999999998 0.6666669999999997 0.29544600000000004 1.0000\n Cd Cd3 1.0 0.6666669999999999 0.3333329999999998 0.840928 1.0000\n Cd Cd4 1.0 0.0 0.0 0.022726000000000003 1.0000\n Cd Cd5 1.0 0.3333329999999998 0.6666669999999997 0.9318110000000001 1.0000\n Cd Cd6 1.0 0.3333329999999998 0.6666669999999997 0.477271 1.0000\n Cd Cd7 1.0 0.0 0.0 0.38638300000000003 1.0000\n Cd Cd8 1.0 0.3333329999999998 0.6666669999999997 0.5681840000000001 1.0000\n Cd Cd9 1.0 0.3333329999999998 0.6666669999999997 0.11363100000000001 1.0000\n Cd Cd10 1.0 0.3333329999999998 0.6666669999999997 0.659066 1.0000\n Cd Cd11 1.0 0.3333329999999998 0.6666669999999997 0.7499940000000002 1.0000\n I I1 1.0 0.6666669999999999 0.3333329999999998 0.589536 1.0000\n I I2 1.0 0.6666669999999999 0.3333329999999998 0.407759 1.0000\n I I3 1.0 0.3333329999999998 0.6666669999999997 0.183172 1.0000\n I I4 1.0 0.6666669999999999 0.3333329999999998 0.953155 1.0000\n I I5 1.0 0.0 0.0 0.45590300000000006 1.0000\n I I6 1.0 0.0 0.0 0.274086 1.0000\n I I7 1.0 0.6666669999999999 0.3333329999999998 0.771353 1.0000\n I I8 1.0 0.6666669999999999 0.3333329999999998 0.044095 1.0000\n I I9 1.0 0.6666669999999999 0.3333329999999998 0.22590100000000002 1.0000\n I I10 1.0 0.0 0.0 0.092261 1.0000\n I I11 1.0 0.3333329999999998 0.6666669999999997 0.001398 1.0000\n I I12 1.0 0.3333329999999998 0.6666669999999997 0.862287 1.0000\n I I13 1.0 0.6666669999999999 0.3333329999999998 0.316835 1.0000\n I I14 1.0 0.0 0.0 0.546832 1.0000\n I I15 1.0 0.0 0.0 0.7286340000000001 1.0000\n I I16 1.0 0.3333329999999998 0.6666669999999997 0.365022 1.0000\n I I17 1.0 0.6666669999999999 0.3333329999999998 0.6804390000000001 1.0000\n I I18 1.0 0.0 0.0 0.9104610000000001 1.0000\n I I19 1.0 0.0 0.0 0.819559 1.0000\n I I20 1.0 0.6666669999999999 0.3333329999999998 0.134999 1.0000\n I I21 1.0 0.0 0.0 0.637694 1.0000\n I I22 1.0 0.6666669999999999 0.3333329999999998 0.49864 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd11I22No\n_chemical_formula_sum \"Cd11 I22 No1\"\n_cell_length_a 4.34388855\n_cell_length_b 4.34388855\n_cell_length_c 81.037434\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000844999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.0 0.0 0.20453800000000003 1.0000\n Cd Cd2 1.0 0.3333329999999998 0.6666669999999997 0.29544600000000004 1.0000\n Cd Cd3 1.0 0.6666669999999999 0.3333329999999998 0.840928 1.0000\n Cd Cd4 1.0 0.0 0.0 0.022726000000000003 1.0000\n Cd Cd5 1.0 0.3333329999999998 0.6666669999999997 0.9318110000000001 1.0000\n Cd Cd6 1.0 0.3333329999999998 0.6666669999999997 0.477271 1.0000\n Cd Cd7 1.0 0.0 0.0 0.38638300000000003 1.0000\n Cd Cd8 1.0 0.3333329999999998 0.6666669999999997 0.5681840000000001 1.0000\n Cd Cd9 1.0 0.3333329999999998 0.6666669999999997 0.11363100000000001 1.0000\n Cd Cd10 1.0 0.3333329999999998 0.6666669999999997 0.659066 1.0000\n Cd Cd11 1.0 0.3333329999999998 0.6666669999999997 0.7499940000000002 1.0000\n I I1 1.0 0.6666669999999999 0.3333329999999998 0.589536 1.0000\n I I2 1.0 0.6666669999999999 0.3333329999999998 0.407759 1.0000\n I I3 1.0 0.3333329999999998 0.6666669999999997 0.183172 1.0000\n I I4 1.0 0.6666669999999999 0.3333329999999998 0.953155 1.0000\n I I5 1.0 0.0 0.0 0.45590300000000006 1.0000\n I I6 1.0 0.0 0.0 0.274086 1.0000\n I I7 1.0 0.6666669999999999 0.3333329999999998 0.771353 1.0000\n I I8 1.0 0.6666669999999999 0.3333329999999998 0.044095 1.0000\n I I9 1.0 0.6666669999999999 0.3333329999999998 0.22590100000000002 1.0000\n I I10 1.0 0.0 0.0 0.092261 1.0000\n I I11 1.0 0.3333329999999998 0.6666669999999997 0.001398 1.0000\n I I12 1.0 0.3333329999999998 0.6666669999999997 0.862287 1.0000\n I I13 1.0 0.6666669999999999 0.3333329999999998 0.316835 1.0000\n I I14 1.0 0.0 0.0 0.546832 1.0000\n I I15 1.0 0.0 0.0 0.7286340000000001 1.0000\n I I16 1.0 0.3333329999999998 0.6666669999999997 0.365022 1.0000\n I I17 1.0 0.6666669999999999 0.3333329999999998 0.6804390000000001 1.0000\n I I18 1.0 0.0 0.0 0.9104610000000001 1.0000\n I I19 1.0 0.0 0.0 0.819559 1.0000\n I I20 1.0 0.6666669999999999 0.3333329999999998 0.134999 1.0000\n I I21 1.0 0.0 0.0 0.637694 1.0000\n I I22 1.0 0.6666669999999999 0.3333329999999998 0.49864 1.0000\n No No1 1.0 0.6666669999999999 0.3333329999999998 0.7491282920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cf18bc0f-5533-449b-baa0-94e9a4e5abd0", "mp_id": "mp-729907", "action_prompt": "Insert a Pb atom in the line between atoms at indices 4 and 45, and the inserted atom must be 1.71 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiH48C16S8N2O14\n_chemical_formula_sum \"Ni1 H48 C16 S8 N2 O14\"\n_cell_length_a 9.869812\n_cell_length_b 10.48013754\n_cell_length_c 11.416248020000001\n_cell_angle_alpha 116.00684819999996\n_cell_angle_beta 109.69344817\n_cell_angle_gamma 87.24368581000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.627071 0.8032779999999999 0.537989 1.0000\n H H2 1.0 0.372929 0.196722 0.462011 1.0000\n H H3 1.0 0.662764 0.935821 0.48832999999999993 1.0000\n H H4 1.0 0.337236 0.064179 0.51167 1.0000\n H H5 1.0 0.798653 0.822177 0.518392 1.0000\n H H6 1.0 0.20134699999999997 0.177823 0.481608 1.0000\n H H7 1.0 0.6466570000000001 0.13866900000000007 0.8646150000000001 1.0000\n H H8 1.0 0.353343 0.861331 0.135385 1.0000\n H H9 1.0 0.585231 0.1346519999999999 0.695944 1.0000\n H H10 1.0 0.41476900000000005 0.8653479999999999 0.304056 1.0000\n H H11 1.0 0.5408049999999999 0.979882 0.7126699999999999 1.0000\n H H12 1.0 0.4591950000000001 0.020118 0.28733 1.0000\n H H13 1.0 0.763063 0.424567 0.072342 1.0000\n H H14 1.0 0.236937 0.575433 0.927658 1.0000\n H H15 1.0 0.9184879999999999 0.553397 0.134161 1.0000\n H H16 1.0 0.08151200000000004 0.446603 0.8658390000000001 1.0000\n H H17 1.0 0.8655660000000001 0.4059019999999999 0.9628759999999998 1.0000\n H H18 1.0 0.134434 0.594098 0.037124 1.0000\n H H19 1.0 0.030148000000000008 0.348567 0.361199 1.0000\n H H20 1.0 0.969852 0.651433 0.638801 1.0000\n H H21 1.0 0.011658999999999989 0.521771 0.363376 1.0000\n H H22 1.0 0.988341 0.47822899999999996 0.636624 1.0000\n H H23 1.0 0.853161 0.392759 0.290032 1.0000\n H H24 1.0 0.14683899999999986 0.6072409999999999 0.7099679999999999 1.0000\n H H25 1.0 0.265563 0.190285 0.806055 1.0000\n H H26 1.0 0.734437 0.8097150000000001 0.193945 1.0000\n H H27 1.0 0.195357 0.045292 0.63148 1.0000\n H H28 1.0 0.804643 0.9547079999999999 0.36852 1.0000\n H H29 1.0 0.073784 0.15905700000000003 0.703752 1.0000\n H H30 1.0 0.9262160000000002 0.8409430000000001 0.296248 1.0000\n H H31 1.0 0.328833 0.868897 0.883444 1.0000\n H H32 1.0 0.671167 0.131103 0.11655599999999999 1.0000\n H H33 1.0 0.34373799999999993 0.87908 0.7348259999999999 1.0000\n H H34 1.0 0.656262 0.12091999999999999 0.265174 1.0000\n H H35 1.0 0.40196 0.035154 0.902971 1.0000\n H H36 1.0 0.59804 0.964846 0.097029 1.0000\n H H37 1.0 0.650143 0.763708 0.817772 1.0000\n H H38 1.0 0.349857 0.236292 0.18222799999999997 1.0000\n H H39 1.0 0.648541 0.581289 0.70055 1.0000\n H H40 1.0 0.351459 0.418711 0.29945 1.0000\n H H41 1.0 0.478578 0.6546629999999999 0.6994059999999999 1.0000\n H H42 1.0 0.521422 0.345337 0.300594 1.0000\n H H43 1.0 0.3791089999999999 0.4448 0.71202 1.0000\n H H44 1.0 0.620891 0.5552 0.28798 1.0000\n H H45 1.0 0.5463560000000002 0.365934 0.709551 1.0000\n H H46 1.0 0.453644 0.634066 0.29044899999999996 1.0000\n H H47 1.0 0.471372 0.3803659999999998 0.837891 1.0000\n H H48 1.0 0.528628 0.619634 0.162109 1.0000\n C C1 1.0 0.710273 0.877505 0.549264 1.0000\n C C2 1.0 0.289727 0.122495 0.450736 1.0000\n C C3 1.0 0.621595 0.070858 0.753081 1.0000\n C C4 1.0 0.378405 0.929142 0.246919 1.0000\n C C5 1.0 0.8708599999999999 0.44147 0.070228 1.0000\n C C6 1.0 0.12913999999999995 0.55853 0.9297719999999999 1.0000\n C C7 1.0 0.9683900000000001 0.40811299999999995 0.306495 1.0000\n C C8 1.0 0.03160999999999997 0.591887 0.693505 1.0000\n C C9 1.0 0.1735710000000001 0.10993699999999999 0.727443 1.0000\n C C10 1.0 0.826429 0.8900630000000002 0.272557 1.0000\n C C11 1.0 0.32481599999999994 0.938193 0.8333799999999999 1.0000\n C C12 1.0 0.675184 0.061806999999999994 0.16662 1.0000\n C C13 1.0 0.590506 0.656392 0.763454 1.0000\n C C14 1.0 0.409494 0.343608 0.236546 1.0000\n C C15 1.0 0.48471099999999995 0.43003399999999997 0.7748459999999999 1.0000\n C C16 1.0 0.515289 0.569966 0.225154 1.0000\n S S1 1.0 0.7868079999999998 0.005999000000000007 0.728975 1.0000\n S S2 1.0 0.213192 0.994001 0.271025 1.0000\n S S3 1.0 0.988041 0.334943 0.138704 1.0000\n S S4 1.0 0.011958999999999982 0.665057 0.8612959999999998 1.0000\n S S5 1.0 0.1449660000000001 0.989686 0.7928 1.0000\n S S6 1.0 0.8550339999999998 0.01031399999999997 0.2072 1.0000\n S S7 1.0 0.588369 0.6031800000000002 0.89323 1.0000\n S S8 1.0 0.411631 0.39682 0.10677000000000002 1.0000\n N N1 1.0 0.7800739999999999 0.262311 0.583731 1.0000\n N N2 1.0 0.21992599999999995 0.737689 0.41626899999999994 1.0000\n O O1 1.0 0.832971 0.9132209999999998 0.805323 1.0000\n O O2 1.0 0.167029 0.086779 0.194677 1.0000\n O O3 1.0 0.90064 0.186012 0.057328 1.0000\n O O4 1.0 0.09935999999999998 0.813988 0.942672 1.0000\n O O5 1.0 0.12903399999999995 0.08686899999999993 0.9330339999999999 1.0000\n O O6 1.0 0.8709659999999999 0.913131 0.066966 1.0000\n O O7 1.0 0.4912210000000001 0.695443 0.966804 1.0000\n O O8 1.0 0.508779 0.304557 0.033196 1.0000\n O O9 1.0 0.654595 0.19060499999999997 0.513037 1.0000\n O O10 1.0 0.345405 0.809395 0.486963 1.0000\n O O11 1.0 0.8778960000000001 0.23590099999999997 0.529967 1.0000\n O O12 1.0 0.12210399999999998 0.764099 0.4700329999999999 1.0000\n O O13 1.0 0.806049 0.358818 0.706688 1.0000\n O O14 1.0 0.193951 0.641182 0.293312 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiH48C16S8N2O14Pb\n_chemical_formula_sum \"Ni1 H48 C16 S8 N2 O14 Pb1\"\n_cell_length_a 9.869812\n_cell_length_b 10.48013754\n_cell_length_c 11.416248020000001\n_cell_angle_alpha 116.00684819999996\n_cell_angle_beta 109.69344817\n_cell_angle_gamma 87.24368581000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.627071 0.8032779999999999 0.537989 1.0000\n H H2 1.0 0.372929 0.196722 0.462011 1.0000\n H H3 1.0 0.662764 0.935821 0.48832999999999993 1.0000\n H H4 1.0 0.337236 0.064179 0.51167 1.0000\n H H5 1.0 0.798653 0.822177 0.518392 1.0000\n H H6 1.0 0.20134699999999997 0.177823 0.481608 1.0000\n H H7 1.0 0.6466570000000001 0.13866900000000007 0.8646150000000001 1.0000\n H H8 1.0 0.353343 0.861331 0.135385 1.0000\n H H9 1.0 0.585231 0.1346519999999999 0.695944 1.0000\n H H10 1.0 0.41476900000000005 0.8653479999999999 0.304056 1.0000\n H H11 1.0 0.5408049999999999 0.979882 0.7126699999999999 1.0000\n H H12 1.0 0.4591950000000001 0.020118 0.28733 1.0000\n H H13 1.0 0.763063 0.424567 0.072342 1.0000\n H H14 1.0 0.236937 0.575433 0.927658 1.0000\n H H15 1.0 0.9184879999999999 0.553397 0.134161 1.0000\n H H16 1.0 0.08151200000000004 0.446603 0.8658390000000001 1.0000\n H H17 1.0 0.8655660000000001 0.4059019999999999 0.9628759999999998 1.0000\n H H18 1.0 0.134434 0.594098 0.037124 1.0000\n H H19 1.0 0.030148000000000008 0.348567 0.361199 1.0000\n H H20 1.0 0.969852 0.651433 0.638801 1.0000\n H H21 1.0 0.011658999999999989 0.521771 0.363376 1.0000\n H H22 1.0 0.988341 0.47822899999999996 0.636624 1.0000\n H H23 1.0 0.853161 0.392759 0.290032 1.0000\n H H24 1.0 0.14683899999999986 0.6072409999999999 0.7099679999999999 1.0000\n H H25 1.0 0.265563 0.190285 0.806055 1.0000\n H H26 1.0 0.734437 0.8097150000000001 0.193945 1.0000\n H H27 1.0 0.195357 0.045292 0.63148 1.0000\n H H28 1.0 0.804643 0.9547079999999999 0.36852 1.0000\n H H29 1.0 0.073784 0.15905700000000003 0.703752 1.0000\n H H30 1.0 0.9262160000000002 0.8409430000000001 0.296248 1.0000\n H H31 1.0 0.328833 0.868897 0.883444 1.0000\n H H32 1.0 0.671167 0.131103 0.11655599999999999 1.0000\n H H33 1.0 0.34373799999999993 0.87908 0.7348259999999999 1.0000\n H H34 1.0 0.656262 0.12091999999999999 0.265174 1.0000\n H H35 1.0 0.40196 0.035154 0.902971 1.0000\n H H36 1.0 0.59804 0.964846 0.097029 1.0000\n H H37 1.0 0.650143 0.763708 0.817772 1.0000\n H H38 1.0 0.349857 0.236292 0.18222799999999997 1.0000\n H H39 1.0 0.648541 0.581289 0.70055 1.0000\n H H40 1.0 0.351459 0.418711 0.29945 1.0000\n H H41 1.0 0.478578 0.6546629999999999 0.6994059999999999 1.0000\n H H42 1.0 0.521422 0.345337 0.300594 1.0000\n H H43 1.0 0.3791089999999999 0.4448 0.71202 1.0000\n H H44 1.0 0.620891 0.5552 0.28798 1.0000\n H H45 1.0 0.5463560000000002 0.365934 0.709551 1.0000\n H H46 1.0 0.453644 0.634066 0.29044899999999996 1.0000\n H H47 1.0 0.471372 0.3803659999999998 0.837891 1.0000\n H H48 1.0 0.528628 0.619634 0.162109 1.0000\n C C1 1.0 0.710273 0.877505 0.549264 1.0000\n C C2 1.0 0.289727 0.122495 0.450736 1.0000\n C C3 1.0 0.621595 0.070858 0.753081 1.0000\n C C4 1.0 0.378405 0.929142 0.246919 1.0000\n C C5 1.0 0.8708599999999999 0.44147 0.070228 1.0000\n C C6 1.0 0.12913999999999995 0.55853 0.9297719999999999 1.0000\n C C7 1.0 0.9683900000000001 0.40811299999999995 0.306495 1.0000\n C C8 1.0 0.03160999999999997 0.591887 0.693505 1.0000\n C C9 1.0 0.1735710000000001 0.10993699999999999 0.727443 1.0000\n C C10 1.0 0.826429 0.8900630000000002 0.272557 1.0000\n C C11 1.0 0.32481599999999994 0.938193 0.8333799999999999 1.0000\n C C12 1.0 0.675184 0.061806999999999994 0.16662 1.0000\n C C13 1.0 0.590506 0.656392 0.763454 1.0000\n C C14 1.0 0.409494 0.343608 0.236546 1.0000\n C C15 1.0 0.48471099999999995 0.43003399999999997 0.7748459999999999 1.0000\n C C16 1.0 0.515289 0.569966 0.225154 1.0000\n S S1 1.0 0.7868079999999998 0.005999000000000007 0.728975 1.0000\n S S2 1.0 0.213192 0.994001 0.271025 1.0000\n S S3 1.0 0.988041 0.334943 0.138704 1.0000\n S S4 1.0 0.011958999999999982 0.665057 0.8612959999999998 1.0000\n S S5 1.0 0.1449660000000001 0.989686 0.7928 1.0000\n S S6 1.0 0.8550339999999998 0.01031399999999997 0.2072 1.0000\n S S7 1.0 0.588369 0.6031800000000002 0.89323 1.0000\n S S8 1.0 0.411631 0.39682 0.10677000000000002 1.0000\n N N1 1.0 0.7800739999999999 0.262311 0.583731 1.0000\n N N2 1.0 0.21992599999999995 0.737689 0.41626899999999994 1.0000\n O O1 1.0 0.832971 0.9132209999999998 0.805323 1.0000\n O O2 1.0 0.167029 0.086779 0.194677 1.0000\n O O3 1.0 0.90064 0.186012 0.057328 1.0000\n O O4 1.0 0.09935999999999998 0.813988 0.942672 1.0000\n O O5 1.0 0.12903399999999995 0.08686899999999993 0.9330339999999999 1.0000\n O O6 1.0 0.8709659999999999 0.913131 0.066966 1.0000\n O O7 1.0 0.4912210000000001 0.695443 0.966804 1.0000\n O O8 1.0 0.508779 0.304557 0.033196 1.0000\n O O9 1.0 0.654595 0.19060499999999997 0.513037 1.0000\n O O10 1.0 0.345405 0.809395 0.486963 1.0000\n O O11 1.0 0.8778960000000001 0.23590099999999997 0.529967 1.0000\n O O12 1.0 0.12210399999999998 0.764099 0.4700329999999999 1.0000\n O O13 1.0 0.806049 0.358818 0.706688 1.0000\n O O14 1.0 0.193951 0.641182 0.293312 1.0000\n Pb Pb1 1.0 0.44723312000000015 0.22290212999999998 0.615755406 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ae7c9ef-26d5-4177-9a3e-d6291bdc34cd", "mp_id": "mp-622785", "action_prompt": "Insert a Ds atom in the line between atoms at indices 21 and 47, and the inserted atom must be 2.98 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16S16N16O16\n_chemical_formula_sum \"Fe16 S16 N16 O16\"\n_cell_length_a 10.435039\n_cell_length_b 11.217004\n_cell_length_c 15.292553349999999\n_cell_angle_alpha 58.19865374999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.086054 0.21605500000000005 0.544186 1.0000\n Fe Fe2 1.0 0.650967 0.7526619999999999 0.3857820000000001 1.0000\n Fe Fe3 1.0 0.819837 0.7287709999999998 0.091548 1.0000\n Fe Fe4 1.0 0.680163 0.7287709999999998 0.591548 1.0000\n Fe Fe5 1.0 0.913946 0.7839449999999999 0.45581400000000005 1.0000\n Fe Fe6 1.0 0.212444 0.9896149999999999 0.10650600000000003 1.0000\n Fe Fe7 1.0 0.8490330000000001 0.7526619999999999 0.885782 1.0000\n Fe Fe8 1.0 0.586054 0.7839449999999996 0.9558140000000003 1.0000\n Fe Fe9 1.0 0.413946 0.216055 0.04418600000000001 1.0000\n Fe Fe10 1.0 0.7124440000000001 0.010385000000000005 0.393494 1.0000\n Fe Fe11 1.0 0.150967 0.247338 0.114218 1.0000\n Fe Fe12 1.0 0.18016300000000002 0.2712289999999998 0.9084520000000003 1.0000\n Fe Fe13 1.0 0.349033 0.247338 0.614218 1.0000\n Fe Fe14 1.0 0.319837 0.2712289999999999 0.4084520000000001 1.0000\n Fe Fe15 1.0 0.7875560000000001 0.010385000000000005 0.893494 1.0000\n Fe Fe16 1.0 0.287556 0.989615 0.606506 1.0000\n S S1 1.0 0.228415 0.4116069999999999 0.4670460000000001 1.0000\n S S2 1.0 0.309566 0.07336199999999997 0.20567300000000002 1.0000\n S S3 1.0 0.654845 0.897822 0.042433 1.0000\n S S4 1.0 0.271585 0.4116069999999999 0.967046 1.0000\n S S5 1.0 0.154845 0.10217800000000003 0.457567 1.0000\n S S6 1.0 0.030405000000000005 0.138973 0.042853 1.0000\n S S7 1.0 0.728415 0.5883929999999999 0.032954 1.0000\n S S8 1.0 0.969595 0.8610270000000002 0.957147 1.0000\n S S9 1.0 0.809566 0.926638 0.294327 1.0000\n S S10 1.0 0.771585 0.5883929999999999 0.532954 1.0000\n S S11 1.0 0.690434 0.9266379999999999 0.794327 1.0000\n S S12 1.0 0.345155 0.10217799999999999 0.9575670000000001 1.0000\n S S13 1.0 0.845155 0.897822 0.542433 1.0000\n S S14 1.0 0.190434 0.07336199999999997 0.705673 1.0000\n S S15 1.0 0.530405 0.8610269999999999 0.45714700000000014 1.0000\n S S16 1.0 0.46959500000000004 0.13897299999999996 0.542853 1.0000\n N N1 1.0 0.417303 0.7560500000000001 0.955526 1.0000\n N N2 1.0 0.697976 0.196438 0.3338 1.0000\n N N3 1.0 0.627038 0.633775 0.7223150000000002 1.0000\n N N4 1.0 0.872962 0.633775 0.22231500000000004 1.0000\n N N5 1.0 0.560781 0.682232 0.323715 1.0000\n N N6 1.0 0.939219 0.6822320000000001 0.823715 1.0000\n N N7 1.0 0.302024 0.8035619999999999 0.6662000000000001 1.0000\n N N8 1.0 0.197976 0.803562 0.1662 1.0000\n N N9 1.0 0.802024 0.19643800000000008 0.8338 1.0000\n N N10 1.0 0.917303 0.24394999999999997 0.544474 1.0000\n N N11 1.0 0.439219 0.317768 0.676285 1.0000\n N N12 1.0 0.127038 0.366225 0.777685 1.0000\n N N13 1.0 0.082697 0.7560499999999998 0.4555260000000001 1.0000\n N N14 1.0 0.060781 0.317768 0.176285 1.0000\n N N15 1.0 0.582697 0.24395 0.044474 1.0000\n N N16 1.0 0.372962 0.366225 0.277685 1.0000\n O O1 1.0 0.19403200000000004 0.6818279999999999 0.199717 1.0000\n O O2 1.0 0.907717 0.568452 0.308831 1.0000\n O O3 1.0 0.998408 0.631609 0.785719 1.0000\n O O4 1.0 0.694032 0.318172 0.300283 1.0000\n O O5 1.0 0.501592 0.631609 0.285719 1.0000\n O O6 1.0 0.694584 0.25846399999999997 0.04498900000000001 1.0000\n O O7 1.0 0.305968 0.6818279999999998 0.699717 1.0000\n O O8 1.0 0.8059680000000001 0.31817199999999995 0.800283 1.0000\n O O9 1.0 0.40771700000000005 0.43154799999999993 0.191169 1.0000\n O O10 1.0 0.592283 0.5684520000000001 0.808831 1.0000\n O O11 1.0 0.19458400000000003 0.7415359999999999 0.455011 1.0000\n O O12 1.0 0.305416 0.7415359999999998 0.955011 1.0000\n O O13 1.0 0.805416 0.25846399999999997 0.544989 1.0000\n O O14 1.0 0.4984080000000001 0.3683909999999998 0.7142810000000003 1.0000\n O O15 1.0 0.001592 0.368391 0.214281 1.0000\n O O16 1.0 0.092283 0.4315479999999997 0.6911690000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16S16N16O16Ds\n_chemical_formula_sum \"Fe16 S16 N16 O16 Ds1\"\n_cell_length_a 10.435039\n_cell_length_b 11.217004\n_cell_length_c 15.292553349999999\n_cell_angle_alpha 58.19865374999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.086054 0.21605500000000005 0.544186 1.0000\n Fe Fe2 1.0 0.650967 0.7526619999999999 0.3857820000000001 1.0000\n Fe Fe3 1.0 0.819837 0.7287709999999998 0.091548 1.0000\n Fe Fe4 1.0 0.680163 0.7287709999999998 0.591548 1.0000\n Fe Fe5 1.0 0.913946 0.7839449999999999 0.45581400000000005 1.0000\n Fe Fe6 1.0 0.212444 0.9896149999999999 0.10650600000000003 1.0000\n Fe Fe7 1.0 0.8490330000000001 0.7526619999999999 0.885782 1.0000\n Fe Fe8 1.0 0.586054 0.7839449999999996 0.9558140000000003 1.0000\n Fe Fe9 1.0 0.413946 0.216055 0.04418600000000001 1.0000\n Fe Fe10 1.0 0.7124440000000001 0.010385000000000005 0.393494 1.0000\n Fe Fe11 1.0 0.150967 0.247338 0.114218 1.0000\n Fe Fe12 1.0 0.18016300000000002 0.2712289999999998 0.9084520000000003 1.0000\n Fe Fe13 1.0 0.349033 0.247338 0.614218 1.0000\n Fe Fe14 1.0 0.319837 0.2712289999999999 0.4084520000000001 1.0000\n Fe Fe15 1.0 0.7875560000000001 0.010385000000000005 0.893494 1.0000\n Fe Fe16 1.0 0.287556 0.989615 0.606506 1.0000\n S S1 1.0 0.228415 0.4116069999999999 0.4670460000000001 1.0000\n S S2 1.0 0.309566 0.07336199999999997 0.20567300000000002 1.0000\n S S3 1.0 0.654845 0.897822 0.042433 1.0000\n S S4 1.0 0.271585 0.4116069999999999 0.967046 1.0000\n S S5 1.0 0.154845 0.10217800000000003 0.457567 1.0000\n S S6 1.0 0.030405000000000005 0.138973 0.042853 1.0000\n S S7 1.0 0.728415 0.5883929999999999 0.032954 1.0000\n S S8 1.0 0.969595 0.8610270000000002 0.957147 1.0000\n S S9 1.0 0.809566 0.926638 0.294327 1.0000\n S S10 1.0 0.771585 0.5883929999999999 0.532954 1.0000\n S S11 1.0 0.690434 0.9266379999999999 0.794327 1.0000\n S S12 1.0 0.345155 0.10217799999999999 0.9575670000000001 1.0000\n S S13 1.0 0.845155 0.897822 0.542433 1.0000\n S S14 1.0 0.190434 0.07336199999999997 0.705673 1.0000\n S S15 1.0 0.530405 0.8610269999999999 0.45714700000000014 1.0000\n S S16 1.0 0.46959500000000004 0.13897299999999996 0.542853 1.0000\n N N1 1.0 0.417303 0.7560500000000001 0.955526 1.0000\n N N2 1.0 0.697976 0.196438 0.3338 1.0000\n N N3 1.0 0.627038 0.633775 0.7223150000000002 1.0000\n N N4 1.0 0.872962 0.633775 0.22231500000000004 1.0000\n N N5 1.0 0.560781 0.682232 0.323715 1.0000\n N N6 1.0 0.939219 0.6822320000000001 0.823715 1.0000\n N N7 1.0 0.302024 0.8035619999999999 0.6662000000000001 1.0000\n N N8 1.0 0.197976 0.803562 0.1662 1.0000\n N N9 1.0 0.802024 0.19643800000000008 0.8338 1.0000\n N N10 1.0 0.917303 0.24394999999999997 0.544474 1.0000\n N N11 1.0 0.439219 0.317768 0.676285 1.0000\n N N12 1.0 0.127038 0.366225 0.777685 1.0000\n N N13 1.0 0.082697 0.7560499999999998 0.4555260000000001 1.0000\n N N14 1.0 0.060781 0.317768 0.176285 1.0000\n N N15 1.0 0.582697 0.24395 0.044474 1.0000\n N N16 1.0 0.372962 0.366225 0.277685 1.0000\n O O1 1.0 0.19403200000000004 0.6818279999999999 0.199717 1.0000\n O O2 1.0 0.907717 0.568452 0.308831 1.0000\n O O3 1.0 0.998408 0.631609 0.785719 1.0000\n O O4 1.0 0.694032 0.318172 0.300283 1.0000\n O O5 1.0 0.501592 0.631609 0.285719 1.0000\n O O6 1.0 0.694584 0.25846399999999997 0.04498900000000001 1.0000\n O O7 1.0 0.305968 0.6818279999999998 0.699717 1.0000\n O O8 1.0 0.8059680000000001 0.31817199999999995 0.800283 1.0000\n O O9 1.0 0.40771700000000005 0.43154799999999993 0.191169 1.0000\n O O10 1.0 0.592283 0.5684520000000001 0.808831 1.0000\n O O11 1.0 0.19458400000000003 0.7415359999999999 0.455011 1.0000\n O O12 1.0 0.305416 0.7415359999999998 0.955011 1.0000\n O O13 1.0 0.805416 0.25846399999999997 0.544989 1.0000\n O O14 1.0 0.4984080000000001 0.3683909999999998 0.7142810000000003 1.0000\n O O15 1.0 0.001592 0.368391 0.214281 1.0000\n O O16 1.0 0.092283 0.4315479999999997 0.6911690000000003 1.0000\n Ds Ds1 1.0 0.18832377700000003 0.243736172 0.151110552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41e753ea-b725-4296-8459-426869fc609c", "mp_id": "mp-1207874", "action_prompt": "Insert a Os atom in the line between atoms at indices 16 and 27, and the inserted atom must be 0.91 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Si7Ni16\n_chemical_formula_sum \"Y6 Si7 Ni16\"\n_cell_length_a 8.3055221\n_cell_length_b 8.3055221\n_cell_length_c 8.3055221\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7101789999999999 0.289821 0.289821 1.0000\n Y Y2 1.0 0.28982100000000005 0.710179 0.710179 1.0000\n Y Y3 1.0 0.289821 0.710179 0.289821 1.0000\n Y Y4 1.0 0.7101790000000001 0.289821 0.710179 1.0000\n Y Y5 1.0 0.289821 0.289821 0.710179 1.0000\n Y Y6 1.0 0.7101790000000001 0.710179 0.289821 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si2 1.0 0.9999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n Si Si3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Si Si7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.32773800000000003 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni2 1.0 0.6722620000000001 0.672262 0.672262 1.0000\n Ni Ni3 1.0 0.327738 0.327738 0.016787 1.0000\n Ni Ni4 1.0 0.327738 0.01678700000000002 0.3277379999999999 1.0000\n Ni Ni5 1.0 0.6722620000000002 0.6722619999999999 0.983213 1.0000\n Ni Ni6 1.0 0.672262 0.983213 0.672262 1.0000\n Ni Ni7 1.0 0.01678699999999998 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni8 1.0 0.9832130000000001 0.672262 0.672262 1.0000\n Ni Ni9 1.0 0.12065699999999997 0.12065700000000001 0.120657 1.0000\n Ni Ni10 1.0 0.8793430000000001 0.8793429999999999 0.879343 1.0000\n Ni Ni11 1.0 0.12065700000000003 0.12065699999999996 0.63803 1.0000\n Ni Ni12 1.0 0.12065700000000003 0.63803 0.120657 1.0000\n Ni Ni13 1.0 0.8793430000000002 0.8793430000000001 0.36197 1.0000\n Ni Ni14 1.0 0.8793430000000001 0.36196999999999996 0.879343 1.0000\n Ni Ni15 1.0 0.63803 0.12065700000000001 0.120657 1.0000\n Ni Ni16 1.0 0.3619700000000001 0.8793429999999999 0.879343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Si7Ni16Os\n_chemical_formula_sum \"Y6 Si7 Ni16 Os1\"\n_cell_length_a 8.3055221\n_cell_length_b 8.3055221\n_cell_length_c 8.3055221\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.7101789999999999 0.289821 0.289821 1.0000\n Y Y2 1.0 0.28982100000000005 0.710179 0.710179 1.0000\n Y Y3 1.0 0.289821 0.710179 0.289821 1.0000\n Y Y4 1.0 0.7101790000000001 0.289821 0.710179 1.0000\n Y Y5 1.0 0.289821 0.289821 0.710179 1.0000\n Y Y6 1.0 0.7101790000000001 0.710179 0.289821 1.0000\n Si Si1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Si Si2 1.0 0.9999999999999999 0.5000000000000001 0.49999999999999994 1.0000\n Si Si3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Si Si7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.32773800000000003 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni2 1.0 0.6722620000000001 0.672262 0.672262 1.0000\n Ni Ni3 1.0 0.327738 0.327738 0.016787 1.0000\n Ni Ni4 1.0 0.327738 0.01678700000000002 0.3277379999999999 1.0000\n Ni Ni5 1.0 0.6722620000000002 0.6722619999999999 0.983213 1.0000\n Ni Ni6 1.0 0.672262 0.983213 0.672262 1.0000\n Ni Ni7 1.0 0.01678699999999998 0.3277380000000001 0.3277379999999999 1.0000\n Ni Ni8 1.0 0.9832130000000001 0.672262 0.672262 1.0000\n Ni Ni9 1.0 0.12065699999999997 0.12065700000000001 0.120657 1.0000\n Ni Ni10 1.0 0.8793430000000001 0.8793429999999999 0.879343 1.0000\n Ni Ni11 1.0 0.12065700000000003 0.12065699999999996 0.63803 1.0000\n Ni Ni12 1.0 0.12065700000000003 0.63803 0.120657 1.0000\n Ni Ni13 1.0 0.8793430000000002 0.8793430000000001 0.36197 1.0000\n Ni Ni14 1.0 0.8793430000000001 0.36196999999999996 0.879343 1.0000\n Ni Ni15 1.0 0.63803 0.12065700000000001 0.120657 1.0000\n Ni Ni16 1.0 0.3619700000000001 0.8793429999999999 0.879343 1.0000\n Os Os1 1.0 0.43696078399999994 0.05334924000000001 0.25484548799999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "405e3b07-85b4-42e9-8cc8-fe63713980a2", "mp_id": "mp-11609", "action_prompt": "Insert a Pt atom in the line between atoms at indices 5 and 0, and the inserted atom must be 4.29 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4Pt\n_chemical_formula_sum \"Sb2 Mo4 S4 Pt1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n Pt Pt1 1.0 0.654 0.12813083208 0.6263344674399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b502f348-d92a-4f7e-9b20-c60810f78af2", "mp_id": "mp-861612", "action_prompt": "Insert a Ga atom in the line between atoms at indices 9 and 17, and the inserted atom must be 4.32 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16\n_chemical_formula_sum \"Cr2 Fe2 P4 O16\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16Ga\n_chemical_formula_sum \"Cr2 Fe2 P4 O16 Ga1\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n Ga Ga1 1.0 0.25 0.7628394799999999 0.45116409 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ab86ac2-1889-4235-b601-a5416302b81c", "mp_id": "mp-661715", "action_prompt": "Insert a Md atom in the line between atoms at indices 13 and 17, and the inserted atom must be 2.84 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2\n_chemical_formula_sum \"Ti2 S2 Cl12 O2\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2Md\n_chemical_formula_sum \"Ti2 S2 Cl12 O2 Md1\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n Md Md1 1.0 0.5361505299999999 0.48068722999999997 0.11449468299999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6afdd506-af8b-464a-ac96-cd4e9ae66fc6", "mp_id": "mp-28730", "action_prompt": "Insert a Lv atom in the line between atoms at indices 36 and 35, and the inserted atom must be 10.31 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural In28Cl36\n_chemical_formula_sum \"In28 Cl36\"\n_cell_length_a 12.2317628\n_cell_length_b 12.2317628\n_cell_length_c 12.2317628\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8180671500000001 0.43170652 0.3275539 1.0000\n In In2 1.0 0.31806715 0.06829348000000002 0.6724461 1.0000\n In In3 1.0 0.18193285000000003 0.9317065200000001 0.1724461 1.0000\n In In4 1.0 0.06829348000000002 0.6724461 0.31806715 1.0000\n In In5 1.0 0.1724461 0.18193285000000003 0.9317065200000001 1.0000\n In In6 1.0 0.6724461 0.31806715 0.06829348000000002 1.0000\n In In7 1.0 0.43170652 0.3275539 0.8180671500000001 1.0000\n In In8 1.0 0.3275539 0.8180671500000001 0.43170652 1.0000\n In In9 1.0 0.9317065200000001 0.1724461 0.18193285000000003 1.0000\n In In10 1.0 0.56829348 0.8275539 0.6819328500000003 1.0000\n In In11 1.0 0.8275539 0.6819328500000003 0.56829348 1.0000\n In In12 1.0 0.6819328500000003 0.56829348 0.8275539 1.0000\n In In13 1.0 0.18193285000000003 0.56829348 0.6724461 1.0000\n In In14 1.0 0.6819328500000003 0.9317065200000001 0.3275539 1.0000\n In In15 1.0 0.8180671500000001 0.06829348000000002 0.8275539 1.0000\n In In16 1.0 0.9317065200000001 0.3275539 0.6819328500000003 1.0000\n In In17 1.0 0.8275539 0.8180671500000001 0.06829348000000002 1.0000\n In In18 1.0 0.3275539 0.6819328500000003 0.9317065200000001 1.0000\n In In19 1.0 0.56829348 0.6724461 0.18193285000000003 1.0000\n In In20 1.0 0.6724461 0.18193285000000003 0.56829348 1.0000\n In In21 1.0 0.06829348000000002 0.8275539 0.8180671500000001 1.0000\n In In22 1.0 0.43170652 0.1724461 0.31806715 1.0000\n In In23 1.0 0.1724461 0.31806715 0.43170652 1.0000\n In In24 1.0 0.31806715 0.43170652 0.1724461 1.0000\n In In25 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n In In26 1.0 0.49999999999999994 0.0 0.0 1.0000\n In In27 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In28 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.9499046200000003 0.19644830000000005 0.45557074000000003 1.0000\n Cl Cl2 1.0 0.44990462 0.3035517 0.54442926 1.0000\n Cl Cl3 1.0 0.05009538000000002 0.6964483000000001 0.044429260000000005 1.0000\n Cl Cl4 1.0 0.3035517 0.54442926 0.44990462 1.0000\n Cl Cl5 1.0 0.044429260000000005 0.05009538000000002 0.6964483000000001 1.0000\n Cl Cl6 1.0 0.54442926 0.44990462 0.3035517 1.0000\n Cl Cl7 1.0 0.19644830000000005 0.45557074000000003 0.9499046200000003 1.0000\n Cl Cl8 1.0 0.45557074000000003 0.9499046200000003 0.19644830000000005 1.0000\n Cl Cl9 1.0 0.6964483000000001 0.044429260000000005 0.05009538000000002 1.0000\n Cl Cl10 1.0 0.8035517000000002 0.95557074 0.5500953800000001 1.0000\n Cl Cl11 1.0 0.95557074 0.5500953800000001 0.8035517000000002 1.0000\n Cl Cl12 1.0 0.5500953800000001 0.8035517000000002 0.95557074 1.0000\n Cl Cl13 1.0 0.05009538000000002 0.8035517000000002 0.54442926 1.0000\n Cl Cl14 1.0 0.5500953800000001 0.6964483000000001 0.45557074000000003 1.0000\n Cl Cl15 1.0 0.9499046200000003 0.3035517 0.95557074 1.0000\n Cl Cl16 1.0 0.8339869900000003 0.6660130100000001 0.33398699 1.0000\n Cl Cl17 1.0 0.6964483000000001 0.45557074000000003 0.5500953800000001 1.0000\n Cl Cl18 1.0 0.45557074000000003 0.5500953800000001 0.6964483000000001 1.0000\n Cl Cl19 1.0 0.8035517000000002 0.54442926 0.05009538000000002 1.0000\n Cl Cl20 1.0 0.54442926 0.05009538000000002 0.8035517000000002 1.0000\n Cl Cl21 1.0 0.3035517 0.95557074 0.9499046200000003 1.0000\n Cl Cl22 1.0 0.19644830000000005 0.044429260000000005 0.44990462 1.0000\n Cl Cl23 1.0 0.044429260000000005 0.44990462 0.19644830000000005 1.0000\n Cl Cl24 1.0 0.44990462 0.19644830000000005 0.044429260000000005 1.0000\n Cl Cl25 1.0 0.16601301 0.33398699 0.6660130100000001 1.0000\n Cl Cl26 1.0 0.33398699 0.6660130100000001 0.16601301 1.0000\n Cl Cl27 1.0 0.6660130100000001 0.16601301 0.33398699 1.0000\n Cl Cl28 1.0 0.8339869900000003 0.8339869900000003 0.8339869900000003 1.0000\n Cl Cl29 1.0 0.0 0.0 0.0 1.0000\n Cl Cl30 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl31 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl32 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl33 1.0 0.16601301 0.16601301 0.16601301 1.0000\n Cl Cl34 1.0 0.33398699 0.8339869900000003 0.6660130100000001 1.0000\n Cl Cl35 1.0 0.6660130100000001 0.33398699 0.8339869900000003 1.0000\n Cl Cl36 1.0 0.95557074 0.9499046200000003 0.3035517 1.0000\n", "output": "data_image0\n_chemical_formula_structural In28Cl36Lv\n_chemical_formula_sum \"In28 Cl36 Lv1\"\n_cell_length_a 12.2317628\n_cell_length_b 12.2317628\n_cell_length_c 12.2317628\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.8180671500000001 0.43170652 0.3275539 1.0000\n In In2 1.0 0.31806715 0.06829348000000002 0.6724461 1.0000\n In In3 1.0 0.18193285000000003 0.9317065200000001 0.1724461 1.0000\n In In4 1.0 0.06829348000000002 0.6724461 0.31806715 1.0000\n In In5 1.0 0.1724461 0.18193285000000003 0.9317065200000001 1.0000\n In In6 1.0 0.6724461 0.31806715 0.06829348000000002 1.0000\n In In7 1.0 0.43170652 0.3275539 0.8180671500000001 1.0000\n In In8 1.0 0.3275539 0.8180671500000001 0.43170652 1.0000\n In In9 1.0 0.9317065200000001 0.1724461 0.18193285000000003 1.0000\n In In10 1.0 0.56829348 0.8275539 0.6819328500000003 1.0000\n In In11 1.0 0.8275539 0.6819328500000003 0.56829348 1.0000\n In In12 1.0 0.6819328500000003 0.56829348 0.8275539 1.0000\n In In13 1.0 0.18193285000000003 0.56829348 0.6724461 1.0000\n In In14 1.0 0.6819328500000003 0.9317065200000001 0.3275539 1.0000\n In In15 1.0 0.8180671500000001 0.06829348000000002 0.8275539 1.0000\n In In16 1.0 0.9317065200000001 0.3275539 0.6819328500000003 1.0000\n In In17 1.0 0.8275539 0.8180671500000001 0.06829348000000002 1.0000\n In In18 1.0 0.3275539 0.6819328500000003 0.9317065200000001 1.0000\n In In19 1.0 0.56829348 0.6724461 0.18193285000000003 1.0000\n In In20 1.0 0.6724461 0.18193285000000003 0.56829348 1.0000\n In In21 1.0 0.06829348000000002 0.8275539 0.8180671500000001 1.0000\n In In22 1.0 0.43170652 0.1724461 0.31806715 1.0000\n In In23 1.0 0.1724461 0.31806715 0.43170652 1.0000\n In In24 1.0 0.31806715 0.43170652 0.1724461 1.0000\n In In25 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n In In26 1.0 0.49999999999999994 0.0 0.0 1.0000\n In In27 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In28 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.9499046200000003 0.19644830000000005 0.45557074000000003 1.0000\n Cl Cl2 1.0 0.44990462 0.3035517 0.54442926 1.0000\n Cl Cl3 1.0 0.05009538000000002 0.6964483000000001 0.044429260000000005 1.0000\n Cl Cl4 1.0 0.3035517 0.54442926 0.44990462 1.0000\n Cl Cl5 1.0 0.044429260000000005 0.05009538000000002 0.6964483000000001 1.0000\n Cl Cl6 1.0 0.54442926 0.44990462 0.3035517 1.0000\n Cl Cl7 1.0 0.19644830000000005 0.45557074000000003 0.9499046200000003 1.0000\n Cl Cl8 1.0 0.45557074000000003 0.9499046200000003 0.19644830000000005 1.0000\n Cl Cl9 1.0 0.6964483000000001 0.044429260000000005 0.05009538000000002 1.0000\n Cl Cl10 1.0 0.8035517000000002 0.95557074 0.5500953800000001 1.0000\n Cl Cl11 1.0 0.95557074 0.5500953800000001 0.8035517000000002 1.0000\n Cl Cl12 1.0 0.5500953800000001 0.8035517000000002 0.95557074 1.0000\n Cl Cl13 1.0 0.05009538000000002 0.8035517000000002 0.54442926 1.0000\n Cl Cl14 1.0 0.5500953800000001 0.6964483000000001 0.45557074000000003 1.0000\n Cl Cl15 1.0 0.9499046200000003 0.3035517 0.95557074 1.0000\n Cl Cl16 1.0 0.8339869900000003 0.6660130100000001 0.33398699 1.0000\n Cl Cl17 1.0 0.6964483000000001 0.45557074000000003 0.5500953800000001 1.0000\n Cl Cl18 1.0 0.45557074000000003 0.5500953800000001 0.6964483000000001 1.0000\n Cl Cl19 1.0 0.8035517000000002 0.54442926 0.05009538000000002 1.0000\n Cl Cl20 1.0 0.54442926 0.05009538000000002 0.8035517000000002 1.0000\n Cl Cl21 1.0 0.3035517 0.95557074 0.9499046200000003 1.0000\n Cl Cl22 1.0 0.19644830000000005 0.044429260000000005 0.44990462 1.0000\n Cl Cl23 1.0 0.044429260000000005 0.44990462 0.19644830000000005 1.0000\n Cl Cl24 1.0 0.44990462 0.19644830000000005 0.044429260000000005 1.0000\n Cl Cl25 1.0 0.16601301 0.33398699 0.6660130100000001 1.0000\n Cl Cl26 1.0 0.33398699 0.6660130100000001 0.16601301 1.0000\n Cl Cl27 1.0 0.6660130100000001 0.16601301 0.33398699 1.0000\n Cl Cl28 1.0 0.8339869900000003 0.8339869900000003 0.8339869900000003 1.0000\n Cl Cl29 1.0 0.0 0.0 0.0 1.0000\n Cl Cl30 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Cl Cl31 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl32 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cl Cl33 1.0 0.16601301 0.16601301 0.16601301 1.0000\n Cl Cl34 1.0 0.33398699 0.8339869900000003 0.6660130100000001 1.0000\n Cl Cl35 1.0 0.6660130100000001 0.33398699 0.8339869900000003 1.0000\n Cl Cl36 1.0 0.95557074 0.9499046200000003 0.3035517 1.0000\n Lv Lv1 1.0 0.48230814916000003 0.8493968550400003 0.18020312588000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "059a4f09-3f7c-49c3-a013-09f746eca958", "mp_id": "mp-1245687", "action_prompt": "Insert a Ca atom in the line between atoms at indices 29 and 34, and the inserted atom must be 4.21 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta16Te12N8\n_chemical_formula_sum \"Ta16 Te12 N8\"\n_cell_length_a 5.530197\n_cell_length_b 10.747467\n_cell_length_c 15.00584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.6305310000000001 0.25 0.903937 1.0000\n Ta Ta2 1.0 0.130531 0.25 0.5960629999999999 1.0000\n Ta Ta3 1.0 0.36946900000000005 0.75 0.096063 1.0000\n Ta Ta4 1.0 0.869469 0.75 0.4039369999999998 1.0000\n Ta Ta5 1.0 0.6251790000000002 0.25 0.5341779999999997 1.0000\n Ta Ta6 1.0 0.125179 0.25 0.965822 1.0000\n Ta Ta7 1.0 0.374821 0.75 0.4658219999999999 1.0000\n Ta Ta8 1.0 0.874821 0.75 0.034178 1.0000\n Ta Ta9 1.0 0.756576 0.460713 0.018338999999999998 1.0000\n Ta Ta10 1.0 0.256576 0.039287 0.48166099999999984 1.0000\n Ta Ta11 1.0 0.24342400000000006 0.9607129999999999 0.9816609999999997 1.0000\n Ta Ta12 1.0 0.743424 0.5392869999999998 0.518339 1.0000\n Ta Ta13 1.0 0.24342400000000006 0.5392869999999998 0.9816609999999997 1.0000\n Ta Ta14 1.0 0.743424 0.9607129999999999 0.518339 1.0000\n Ta Ta15 1.0 0.756576 0.039287 0.018338999999999998 1.0000\n Ta Ta16 1.0 0.256576 0.460713 0.48166099999999984 1.0000\n Te Te1 1.0 0.87046 0.25 0.128059 1.0000\n Te Te2 1.0 0.37046 0.25 0.371941 1.0000\n Te Te3 1.0 0.12954 0.75 0.8719409999999997 1.0000\n Te Te4 1.0 0.6295400000000001 0.75 0.628059 1.0000\n Te Te5 1.0 0.5467580000000001 0.564083 0.3402839999999999 1.0000\n Te Te6 1.0 0.046758 0.9359169999999999 0.1597159999999999 1.0000\n Te Te7 1.0 0.45324200000000003 0.064083 0.659716 1.0000\n Te Te8 1.0 0.9532420000000001 0.435917 0.8402839999999997 1.0000\n Te Te9 1.0 0.45324200000000003 0.435917 0.659716 1.0000\n Te Te10 1.0 0.9532420000000001 0.064083 0.8402839999999997 1.0000\n Te Te11 1.0 0.5467580000000001 0.9359169999999999 0.3402839999999999 1.0000\n Te Te12 1.0 0.046758 0.564083 0.1597159999999999 1.0000\n N N1 1.0 0.5705100000000001 0.6211 0.031636 1.0000\n N N2 1.0 0.07051000000000002 0.8789 0.46836399999999995 1.0000\n N N3 1.0 0.42949000000000004 0.1211 0.9683639999999997 1.0000\n N N4 1.0 0.92949 0.37889999999999996 0.531636 1.0000\n N N5 1.0 0.42949000000000004 0.37889999999999996 0.9683639999999997 1.0000\n N N6 1.0 0.92949 0.1211 0.531636 1.0000\n N N7 1.0 0.5705100000000001 0.8789 0.031636 1.0000\n N N8 1.0 0.07051000000000002 0.6211 0.46836399999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta16Te12N8Ca\n_chemical_formula_sum \"Ta16 Te12 N8 Ca1\"\n_cell_length_a 5.530197\n_cell_length_b 10.747467\n_cell_length_c 15.00584\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.6305310000000001 0.25 0.903937 1.0000\n Ta Ta2 1.0 0.130531 0.25 0.5960629999999999 1.0000\n Ta Ta3 1.0 0.36946900000000005 0.75 0.096063 1.0000\n Ta Ta4 1.0 0.869469 0.75 0.4039369999999998 1.0000\n Ta Ta5 1.0 0.6251790000000002 0.25 0.5341779999999997 1.0000\n Ta Ta6 1.0 0.125179 0.25 0.965822 1.0000\n Ta Ta7 1.0 0.374821 0.75 0.4658219999999999 1.0000\n Ta Ta8 1.0 0.874821 0.75 0.034178 1.0000\n Ta Ta9 1.0 0.756576 0.460713 0.018338999999999998 1.0000\n Ta Ta10 1.0 0.256576 0.039287 0.48166099999999984 1.0000\n Ta Ta11 1.0 0.24342400000000006 0.9607129999999999 0.9816609999999997 1.0000\n Ta Ta12 1.0 0.743424 0.5392869999999998 0.518339 1.0000\n Ta Ta13 1.0 0.24342400000000006 0.5392869999999998 0.9816609999999997 1.0000\n Ta Ta14 1.0 0.743424 0.9607129999999999 0.518339 1.0000\n Ta Ta15 1.0 0.756576 0.039287 0.018338999999999998 1.0000\n Ta Ta16 1.0 0.256576 0.460713 0.48166099999999984 1.0000\n Te Te1 1.0 0.87046 0.25 0.128059 1.0000\n Te Te2 1.0 0.37046 0.25 0.371941 1.0000\n Te Te3 1.0 0.12954 0.75 0.8719409999999997 1.0000\n Te Te4 1.0 0.6295400000000001 0.75 0.628059 1.0000\n Te Te5 1.0 0.5467580000000001 0.564083 0.3402839999999999 1.0000\n Te Te6 1.0 0.046758 0.9359169999999999 0.1597159999999999 1.0000\n Te Te7 1.0 0.45324200000000003 0.064083 0.659716 1.0000\n Te Te8 1.0 0.9532420000000001 0.435917 0.8402839999999997 1.0000\n Te Te9 1.0 0.45324200000000003 0.435917 0.659716 1.0000\n Te Te10 1.0 0.9532420000000001 0.064083 0.8402839999999997 1.0000\n Te Te11 1.0 0.5467580000000001 0.9359169999999999 0.3402839999999999 1.0000\n Te Te12 1.0 0.046758 0.564083 0.1597159999999999 1.0000\n N N1 1.0 0.5705100000000001 0.6211 0.031636 1.0000\n N N2 1.0 0.07051000000000002 0.8789 0.46836399999999995 1.0000\n N N3 1.0 0.42949000000000004 0.1211 0.9683639999999997 1.0000\n N N4 1.0 0.92949 0.37889999999999996 0.531636 1.0000\n N N5 1.0 0.42949000000000004 0.37889999999999996 0.9683639999999997 1.0000\n N N6 1.0 0.92949 0.1211 0.531636 1.0000\n N N7 1.0 0.5705100000000001 0.8789 0.031636 1.0000\n N N8 1.0 0.07051000000000002 0.6211 0.46836399999999995 1.0000\n Ca Ca1 1.0 0.36651000000000006 0.8789 0.209821024 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "970ed988-9e88-4f50-8d53-41bf0218dfa4", "mp_id": "mp-1033461", "action_prompt": "Insert a Am atom in the line between atoms at indices 6 and 3, and the inserted atom must be 2.98 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg6CrO8\n_chemical_formula_sum \"Ba1 Mg6 Cr1 O8\"\n_cell_length_a 8.75022402\n_cell_length_b 4.70931995\n_cell_length_c 4.70931995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26415967 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73584033 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26415967 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73584033 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.28292764 0.0 0.0 1.0000\n O O2 1.0 0.71707236 0.0 0.0 1.0000\n O O3 1.0 0.2526042 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.7473958 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg6CrO8Am\n_chemical_formula_sum \"Ba1 Mg6 Cr1 O8 Am1\"\n_cell_length_a 8.75022402\n_cell_length_b 4.70931995\n_cell_length_c 4.70931995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26415967 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73584033 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26415967 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73584033 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.28292764 0.0 0.0 1.0000\n O O2 1.0 0.71707236 0.0 0.0 1.0000\n O O3 1.0 0.2526042 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.7473958 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Am Am1 1.0 0.47075579908000004 0.21899999999999994 0.28099999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "984d8b96-f8f4-47c3-917b-a0cf0fd92ca8", "mp_id": "mp-1223543", "action_prompt": "Insert a Ne atom in the line between atoms at indices 38 and 9, and the inserted atom must be 5.12 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4H12Se8O24\n_chemical_formula_sum \"K4 H12 Se8 O24\"\n_cell_length_a 6.438519\n_cell_length_b 6.476977\n_cell_length_c 16.205754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.561392 0.748097 0.5048010000000003 1.0000\n K K2 1.0 0.43860800000000005 0.25190300000000004 0.004801 1.0000\n K K3 1.0 0.938608 0.248097 0.5048010000000003 1.0000\n K K4 1.0 0.06139200000000001 0.7519030000000001 0.004801 1.0000\n H H1 1.0 0.31193 0.964471 0.825925 1.0000\n H H2 1.0 0.689959 0.46851300000000007 0.6750340000000004 1.0000\n H H3 1.0 0.68807 0.035529 0.325925 1.0000\n H H4 1.0 0.310041 0.531487 0.175034 1.0000\n H H5 1.0 0.189959 0.031487 0.175034 1.0000\n H H6 1.0 0.8119300000000002 0.535529 0.325925 1.0000\n H H7 1.0 0.810041 0.968513 0.6750340000000004 1.0000\n H H8 1.0 0.18807000000000001 0.46447100000000013 0.825925 1.0000\n H H9 1.0 0.623956 0.7665320000000003 0.989793 1.0000\n H H10 1.0 0.376044 0.233468 0.48979300000000014 1.0000\n H H11 1.0 0.123956 0.733468 0.48979300000000014 1.0000\n H H12 1.0 0.876044 0.26653200000000005 0.989793 1.0000\n Se Se1 1.0 0.556146 0.706054 0.847151 1.0000\n Se Se2 1.0 0.440505 0.212446 0.6490080000000004 1.0000\n Se Se3 1.0 0.443854 0.293946 0.347151 1.0000\n Se Se4 1.0 0.559495 0.787554 0.14900800000000008 1.0000\n Se Se5 1.0 0.940505 0.287554 0.14900800000000008 1.0000\n Se Se6 1.0 0.056146 0.793946 0.347151 1.0000\n Se Se7 1.0 0.059495 0.7124460000000002 0.6490080000000004 1.0000\n Se Se8 1.0 0.943854 0.20605400000000004 0.847151 1.0000\n O O1 1.0 0.357003 0.571335 0.8880730000000003 1.0000\n O O2 1.0 0.643268 0.073341 0.6113060000000003 1.0000\n O O3 1.0 0.642997 0.428665 0.388073 1.0000\n O O4 1.0 0.3567320000000001 0.9266590000000003 0.11130600000000004 1.0000\n O O5 1.0 0.143268 0.426659 0.11130600000000004 1.0000\n O O6 1.0 0.857003 0.9286650000000002 0.388073 1.0000\n O O7 1.0 0.856732 0.573341 0.6113060000000003 1.0000\n O O8 1.0 0.142997 0.07133500000000001 0.8880730000000003 1.0000\n O O9 1.0 0.432611 0.909289 0.7917700000000003 1.0000\n O O10 1.0 0.572616 0.40792700000000004 0.709689 1.0000\n O O11 1.0 0.567389 0.090711 0.29177 1.0000\n O O12 1.0 0.4273840000000001 0.5920730000000001 0.209689 1.0000\n O O13 1.0 0.072616 0.09207300000000002 0.209689 1.0000\n O O14 1.0 0.932611 0.590711 0.29177 1.0000\n O O15 1.0 0.927384 0.9079270000000003 0.709689 1.0000\n O O16 1.0 0.067389 0.409289 0.7917700000000003 1.0000\n O O17 1.0 0.6347290000000001 0.857545 0.933833 1.0000\n O O18 1.0 0.364331 0.352301 0.5636170000000004 1.0000\n O O19 1.0 0.36527100000000007 0.14245500000000003 0.433833 1.0000\n O O20 1.0 0.635669 0.6476990000000002 0.063617 1.0000\n O O21 1.0 0.864331 0.14769900000000002 0.063617 1.0000\n O O22 1.0 0.134729 0.6424550000000001 0.433833 1.0000\n O O23 1.0 0.135669 0.852301 0.5636170000000004 1.0000\n O O24 1.0 0.8652710000000002 0.3575450000000001 0.933833 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4H12Se8O24Ne\n_chemical_formula_sum \"K4 H12 Se8 O24 Ne1\"\n_cell_length_a 6.438519\n_cell_length_b 6.476977\n_cell_length_c 16.205754\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.561392 0.748097 0.5048010000000003 1.0000\n K K2 1.0 0.43860800000000005 0.25190300000000004 0.004801 1.0000\n K K3 1.0 0.938608 0.248097 0.5048010000000003 1.0000\n K K4 1.0 0.06139200000000001 0.7519030000000001 0.004801 1.0000\n H H1 1.0 0.31193 0.964471 0.825925 1.0000\n H H2 1.0 0.689959 0.46851300000000007 0.6750340000000004 1.0000\n H H3 1.0 0.68807 0.035529 0.325925 1.0000\n H H4 1.0 0.310041 0.531487 0.175034 1.0000\n H H5 1.0 0.189959 0.031487 0.175034 1.0000\n H H6 1.0 0.8119300000000002 0.535529 0.325925 1.0000\n H H7 1.0 0.810041 0.968513 0.6750340000000004 1.0000\n H H8 1.0 0.18807000000000001 0.46447100000000013 0.825925 1.0000\n H H9 1.0 0.623956 0.7665320000000003 0.989793 1.0000\n H H10 1.0 0.376044 0.233468 0.48979300000000014 1.0000\n H H11 1.0 0.123956 0.733468 0.48979300000000014 1.0000\n H H12 1.0 0.876044 0.26653200000000005 0.989793 1.0000\n Se Se1 1.0 0.556146 0.706054 0.847151 1.0000\n Se Se2 1.0 0.440505 0.212446 0.6490080000000004 1.0000\n Se Se3 1.0 0.443854 0.293946 0.347151 1.0000\n Se Se4 1.0 0.559495 0.787554 0.14900800000000008 1.0000\n Se Se5 1.0 0.940505 0.287554 0.14900800000000008 1.0000\n Se Se6 1.0 0.056146 0.793946 0.347151 1.0000\n Se Se7 1.0 0.059495 0.7124460000000002 0.6490080000000004 1.0000\n Se Se8 1.0 0.943854 0.20605400000000004 0.847151 1.0000\n O O1 1.0 0.357003 0.571335 0.8880730000000003 1.0000\n O O2 1.0 0.643268 0.073341 0.6113060000000003 1.0000\n O O3 1.0 0.642997 0.428665 0.388073 1.0000\n O O4 1.0 0.3567320000000001 0.9266590000000003 0.11130600000000004 1.0000\n O O5 1.0 0.143268 0.426659 0.11130600000000004 1.0000\n O O6 1.0 0.857003 0.9286650000000002 0.388073 1.0000\n O O7 1.0 0.856732 0.573341 0.6113060000000003 1.0000\n O O8 1.0 0.142997 0.07133500000000001 0.8880730000000003 1.0000\n O O9 1.0 0.432611 0.909289 0.7917700000000003 1.0000\n O O10 1.0 0.572616 0.40792700000000004 0.709689 1.0000\n O O11 1.0 0.567389 0.090711 0.29177 1.0000\n O O12 1.0 0.4273840000000001 0.5920730000000001 0.209689 1.0000\n O O13 1.0 0.072616 0.09207300000000002 0.209689 1.0000\n O O14 1.0 0.932611 0.590711 0.29177 1.0000\n O O15 1.0 0.927384 0.9079270000000003 0.709689 1.0000\n O O16 1.0 0.067389 0.409289 0.7917700000000003 1.0000\n O O17 1.0 0.6347290000000001 0.857545 0.933833 1.0000\n O O18 1.0 0.364331 0.352301 0.5636170000000004 1.0000\n O O19 1.0 0.36527100000000007 0.14245500000000003 0.433833 1.0000\n O O20 1.0 0.635669 0.6476990000000002 0.063617 1.0000\n O O21 1.0 0.864331 0.14769900000000002 0.063617 1.0000\n O O22 1.0 0.134729 0.6424550000000001 0.433833 1.0000\n O O23 1.0 0.135669 0.852301 0.5636170000000004 1.0000\n O O24 1.0 0.8652710000000002 0.3575450000000001 0.933833 1.0000\n Ne Ne1 1.0 0.8392925980000001 0.6237873260000002 0.416877068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8c4b7ea-64ef-4a7c-9265-0285bfa952aa", "mp_id": "mp-1176381", "action_prompt": "Insert a Cd atom in the line between atoms at indices 12 and 4, and the inserted atom must be 1.02 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Li2Fe2P2C2O14\n_chemical_formula_sum \"Na4 Li2 Fe2 P2 C2 O14\"\n_cell_length_a 5.160677\n_cell_length_b 6.65493372\n_cell_length_c 8.860766310000002\n_cell_angle_alpha 89.02148639\n_cell_angle_beta 87.9522642\n_cell_angle_gamma 89.86051704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75954 0.738718 0.082821 1.0000\n Na Na2 1.0 0.25249 0.00025200000000000005 0.260451 1.0000\n Na Na3 1.0 0.75018 0.4951549999999999 0.739737 1.0000\n Na Na4 1.0 0.74955 0.003241 0.739707 1.0000\n Li Li1 1.0 0.235396 0.522509 0.280646 1.0000\n Li Li2 1.0 0.249284 0.26366 0.91152 1.0000\n Fe Fe1 1.0 0.786489 0.255216 0.348557 1.0000\n Fe Fe2 1.0 0.22135399999999997 0.7476689999999999 0.649142 1.0000\n P P1 1.0 0.713246 0.746548 0.410598 1.0000\n P P2 1.0 0.29904999999999987 0.253613 0.587077 1.0000\n C C1 1.0 0.713332 0.252923 0.051507 1.0000\n C C2 1.0 0.270988 0.7399130000000003 0.9480209999999999 1.0000\n O O1 1.0 0.282199 0.727383 0.09384 1.0000\n O O2 1.0 0.95743 0.24864599999999998 0.084948 1.0000\n O O3 1.0 0.534342 0.265578 0.159208 1.0000\n O O4 1.0 0.7778689999999999 0.940711 0.315369 1.0000\n O O5 1.0 0.825526 0.568414 0.316108 1.0000\n O O6 1.0 0.41124199999999994 0.725008 0.429458 1.0000\n O O7 1.0 0.17245599999999994 0.26915 0.431203 1.0000\n O O8 1.0 0.8333919999999998 0.752104 0.56742 1.0000\n O O9 1.0 0.599353 0.251984 0.562986 1.0000\n O O10 1.0 0.219348 0.431846 0.692721 1.0000\n O O11 1.0 0.213177 0.06120999999999999 0.678556 1.0000\n O O12 1.0 0.4819899999999999 0.747263 0.862834 1.0000\n O O13 1.0 0.04849200000000001 0.7456119999999998 0.882629 1.0000\n O O14 1.0 0.6422830000000002 0.245677 0.9129349999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Li2Fe2P2C2O14Cd\n_chemical_formula_sum \"Na4 Li2 Fe2 P2 C2 O14 Cd1\"\n_cell_length_a 5.160677\n_cell_length_b 6.65493372\n_cell_length_c 8.860766310000002\n_cell_angle_alpha 89.02148639\n_cell_angle_beta 87.9522642\n_cell_angle_gamma 89.86051704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75954 0.738718 0.082821 1.0000\n Na Na2 1.0 0.25249 0.00025200000000000005 0.260451 1.0000\n Na Na3 1.0 0.75018 0.4951549999999999 0.739737 1.0000\n Na Na4 1.0 0.74955 0.003241 0.739707 1.0000\n Li Li1 1.0 0.235396 0.522509 0.280646 1.0000\n Li Li2 1.0 0.249284 0.26366 0.91152 1.0000\n Fe Fe1 1.0 0.786489 0.255216 0.348557 1.0000\n Fe Fe2 1.0 0.22135399999999997 0.7476689999999999 0.649142 1.0000\n P P1 1.0 0.713246 0.746548 0.410598 1.0000\n P P2 1.0 0.29904999999999987 0.253613 0.587077 1.0000\n C C1 1.0 0.713332 0.252923 0.051507 1.0000\n C C2 1.0 0.270988 0.7399130000000003 0.9480209999999999 1.0000\n O O1 1.0 0.282199 0.727383 0.09384 1.0000\n O O2 1.0 0.95743 0.24864599999999998 0.084948 1.0000\n O O3 1.0 0.534342 0.265578 0.159208 1.0000\n O O4 1.0 0.7778689999999999 0.940711 0.315369 1.0000\n O O5 1.0 0.825526 0.568414 0.316108 1.0000\n O O6 1.0 0.41124199999999994 0.725008 0.429458 1.0000\n O O7 1.0 0.17245599999999994 0.26915 0.431203 1.0000\n O O8 1.0 0.8333919999999998 0.752104 0.56742 1.0000\n O O9 1.0 0.599353 0.251984 0.562986 1.0000\n O O10 1.0 0.219348 0.431846 0.692721 1.0000\n O O11 1.0 0.213177 0.06120999999999999 0.678556 1.0000\n O O12 1.0 0.4819899999999999 0.747263 0.862834 1.0000\n O O13 1.0 0.04849200000000001 0.7456119999999998 0.882629 1.0000\n O O14 1.0 0.6422830000000002 0.245677 0.9129349999999999 1.0000\n Cd Cd1 1.0 0.25978036299999996 0.629248354 0.183320074 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8efe2cf8-2065-4a8c-ac5a-eaa37eeeed8c", "mp_id": "mp-1206399", "action_prompt": "Insert a Ag atom in the line between atoms at indices 3 and 4, and the inserted atom must be 1.10 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2LiVCl6\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2LiVCl6Ag\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6 Ag1\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n Ag Ag1 1.0 0.161861568 0.030138431999999996 0.4554110719999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5de712b7-b17b-4e45-839e-7f8b5ae307ac", "mp_id": "mp-1219666", "action_prompt": "Insert a Md atom in the line between atoms at indices 3 and 10, and the inserted atom must be 0.71 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3Se2O8\n_chemical_formula_sum \"Rb3 Se2 O8\"\n_cell_length_a 6.15841454\n_cell_length_b 6.15841454\n_cell_length_c 8.52826787\n_cell_angle_alpha 67.49247653\n_cell_angle_beta 67.49247652999999\n_cell_angle_gamma 60.11680434000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0027520000000000023 0.997248 0.0 1.0000\n Rb Rb2 1.0 0.202592 0.20755199999999996 0.3859220000000001 1.0000\n Rb Rb3 1.0 0.7924479999999996 0.7974079999999999 0.6140780000000003 1.0000\n Se Se1 1.0 0.3958469999999999 0.414911 0.7720600000000003 1.0000\n Se Se2 1.0 0.5850890000000002 0.6041529999999999 0.2279400000000001 1.0000\n O O1 1.0 0.2632300000000001 0.715557 0.30537000000000014 1.0000\n O O2 1.0 0.718435 0.281989 0.27905 1.0000\n O O3 1.0 0.7106340000000001 0.717885 0.3051130000000002 1.0000\n O O4 1.0 0.7180110000000002 0.28156499999999995 0.72095 1.0000\n O O5 1.0 0.28444299999999983 0.7367699999999998 0.6946300000000003 1.0000\n O O6 1.0 0.28211500000000006 0.28936599999999996 0.694887 1.0000\n O O7 1.0 0.283931 0.362527 0.991112 1.0000\n O O8 1.0 0.6374729999999998 0.716069 0.008888000000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3Se2O8Md\n_chemical_formula_sum \"Rb3 Se2 O8 Md1\"\n_cell_length_a 6.15841454\n_cell_length_b 6.15841454\n_cell_length_c 8.52826787\n_cell_angle_alpha 67.49247653\n_cell_angle_beta 67.49247652999999\n_cell_angle_gamma 60.11680434000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0027520000000000023 0.997248 0.0 1.0000\n Rb Rb2 1.0 0.202592 0.20755199999999996 0.3859220000000001 1.0000\n Rb Rb3 1.0 0.7924479999999996 0.7974079999999999 0.6140780000000003 1.0000\n Se Se1 1.0 0.3958469999999999 0.414911 0.7720600000000003 1.0000\n Se Se2 1.0 0.5850890000000002 0.6041529999999999 0.2279400000000001 1.0000\n O O1 1.0 0.2632300000000001 0.715557 0.30537000000000014 1.0000\n O O2 1.0 0.718435 0.281989 0.27905 1.0000\n O O3 1.0 0.7106340000000001 0.717885 0.3051130000000002 1.0000\n O O4 1.0 0.7180110000000002 0.28156499999999995 0.72095 1.0000\n O O5 1.0 0.28444299999999983 0.7367699999999998 0.6946300000000003 1.0000\n O O6 1.0 0.28211500000000006 0.28936599999999996 0.694887 1.0000\n O O7 1.0 0.283931 0.362527 0.991112 1.0000\n O O8 1.0 0.6374729999999998 0.716069 0.008888000000000005 1.0000\n Md Md1 1.0 0.347738364 0.3618054649999999 0.7394158210000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b667ab77-1945-4723-ac52-87061ef0b547", "mp_id": "mp-1190028", "action_prompt": "Insert a Eu atom in the line between atoms at indices 13 and 12, and the inserted atom must be 3.10 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm3Al9Ni6\n_chemical_formula_sum \"Tm3 Al9 Ni6\"\n_cell_length_a 8.89713641\n_cell_length_b 8.89713641\n_cell_length_c 4.02623636\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.6666670000000002 0.33333300000000016 0.4999999999999999 1.0000\n Tm Tm3 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.70229882 0.70229882 0.4999999999999999 1.0000\n Al Al5 1.0 0.29770118000000007 0.0 0.4999999999999999 1.0000\n Al Al6 1.0 0.0 0.29770118 0.4999999999999999 1.0000\n Al Al7 1.0 0.29770118000000007 0.29770118 0.4999999999999999 1.0000\n Al Al8 1.0 0.70229882 0.0 0.4999999999999999 1.0000\n Al Al9 1.0 0.0 0.70229882 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.81927235 0.18072765 0.0 1.0000\n Ni Ni2 1.0 0.81927235 0.63854369 0.0 1.0000\n Ni Ni3 1.0 0.36145631 0.18072765 0.0 1.0000\n Ni Ni4 1.0 0.18072765 0.81927235 0.0 1.0000\n Ni Ni5 1.0 0.63854369 0.81927235 0.0 1.0000\n Ni Ni6 1.0 0.18072765 0.36145631 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm3Al9Ni6Eu\n_chemical_formula_sum \"Tm3 Al9 Ni6 Eu1\"\n_cell_length_a 8.89713641\n_cell_length_b 8.89713641\n_cell_length_c 4.02623636\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.6666670000000002 0.33333300000000016 0.4999999999999999 1.0000\n Tm Tm3 1.0 0.33333300000000005 0.666667 0.4999999999999999 1.0000\n Al Al1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.70229882 0.70229882 0.4999999999999999 1.0000\n Al Al5 1.0 0.29770118000000007 0.0 0.4999999999999999 1.0000\n Al Al6 1.0 0.0 0.29770118 0.4999999999999999 1.0000\n Al Al7 1.0 0.29770118000000007 0.29770118 0.4999999999999999 1.0000\n Al Al8 1.0 0.70229882 0.0 0.4999999999999999 1.0000\n Al Al9 1.0 0.0 0.70229882 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.81927235 0.18072765 0.0 1.0000\n Ni Ni2 1.0 0.81927235 0.63854369 0.0 1.0000\n Ni Ni3 1.0 0.36145631 0.18072765 0.0 1.0000\n Ni Ni4 1.0 0.18072765 0.81927235 0.0 1.0000\n Ni Ni5 1.0 0.63854369 0.81927235 0.0 1.0000\n Ni Ni6 1.0 0.18072765 0.36145631 0.0 1.0000\n Eu Eu1 1.0 0.8192723499999999 0.2906034996 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac98b615-1274-4a07-8312-e110780c4b0a", "mp_id": "mp-1042880", "action_prompt": "Insert a Ca atom in the line between atoms at indices 9 and 0, and the inserted atom must be 2.18 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Ni6O16\n_chemical_formula_sum \"Zn4 Ni6 O16\"\n_cell_length_a 5.75358048\n_cell_length_b 5.75358048\n_cell_length_c 9.188489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6666669999999999 0.333333 0.034781 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.534781 1.0000\n Zn Zn3 1.0 0.6666669999999999 0.333333 0.41426299999999994 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.914263 1.0000\n Ni Ni1 1.0 0.667762 0.8338810000000001 0.24662799999999996 1.0000\n Ni Ni2 1.0 0.8338809999999999 0.166119 0.746628 1.0000\n Ni Ni3 1.0 0.166119 0.332238 0.24662799999999996 1.0000\n Ni Ni4 1.0 0.8338809999999999 0.667762 0.746628 1.0000\n Ni Ni5 1.0 0.332238 0.166119 0.746628 1.0000\n Ni Ni6 1.0 0.16611900000000004 0.8338810000000001 0.24662799999999996 1.0000\n O O1 1.0 0.843867 0.156133 0.141784 1.0000\n O O2 1.0 0.687735 0.843867 0.641784 1.0000\n O O3 1.0 0.156133 0.312265 0.641784 1.0000\n O O4 1.0 0.843867 0.687735 0.141784 1.0000\n O O5 1.0 0.312265 0.156133 0.141784 1.0000\n O O6 1.0 0.15613299999999994 0.843867 0.641784 1.0000\n O O7 1.0 0.519608 0.480392 0.863915 1.0000\n O O8 1.0 0.03921599999999998 0.519608 0.363915 1.0000\n O O9 1.0 0.480392 0.960784 0.363915 1.0000\n O O10 1.0 0.519608 0.039216 0.863915 1.0000\n O O11 1.0 0.0 0.0 0.348305 1.0000\n O O12 1.0 0.0 0.0 0.8483049999999999 1.0000\n O O13 1.0 0.333333 0.666667 0.139171 1.0000\n O O14 1.0 0.960784 0.480392 0.863915 1.0000\n O O15 1.0 0.480392 0.519608 0.363915 1.0000\n O O16 1.0 0.6666669999999999 0.333333 0.639171 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Ni6O16Ca\n_chemical_formula_sum \"Zn4 Ni6 O16 Ca1\"\n_cell_length_a 5.75358048\n_cell_length_b 5.75358048\n_cell_length_c 9.188489\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000555\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.6666669999999999 0.333333 0.034781 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.534781 1.0000\n Zn Zn3 1.0 0.6666669999999999 0.333333 0.41426299999999994 1.0000\n Zn Zn4 1.0 0.333333 0.666667 0.914263 1.0000\n Ni Ni1 1.0 0.667762 0.8338810000000001 0.24662799999999996 1.0000\n Ni Ni2 1.0 0.8338809999999999 0.166119 0.746628 1.0000\n Ni Ni3 1.0 0.166119 0.332238 0.24662799999999996 1.0000\n Ni Ni4 1.0 0.8338809999999999 0.667762 0.746628 1.0000\n Ni Ni5 1.0 0.332238 0.166119 0.746628 1.0000\n Ni Ni6 1.0 0.16611900000000004 0.8338810000000001 0.24662799999999996 1.0000\n O O1 1.0 0.843867 0.156133 0.141784 1.0000\n O O2 1.0 0.687735 0.843867 0.641784 1.0000\n O O3 1.0 0.156133 0.312265 0.641784 1.0000\n O O4 1.0 0.843867 0.687735 0.141784 1.0000\n O O5 1.0 0.312265 0.156133 0.141784 1.0000\n O O6 1.0 0.15613299999999994 0.843867 0.641784 1.0000\n O O7 1.0 0.519608 0.480392 0.863915 1.0000\n O O8 1.0 0.03921599999999998 0.519608 0.363915 1.0000\n O O9 1.0 0.480392 0.960784 0.363915 1.0000\n O O10 1.0 0.519608 0.039216 0.863915 1.0000\n O O11 1.0 0.0 0.0 0.348305 1.0000\n O O12 1.0 0.0 0.0 0.8483049999999999 1.0000\n O O13 1.0 0.333333 0.666667 0.139171 1.0000\n O O14 1.0 0.960784 0.480392 0.863915 1.0000\n O O15 1.0 0.480392 0.519608 0.363915 1.0000\n O O16 1.0 0.6666669999999999 0.333333 0.639171 1.0000\n Ca Ca1 1.0 0.370342584 0.629657416 0.160194424 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7808e8da-5412-45a7-83d8-a72e34f5a091", "mp_id": "mp-1217245", "action_prompt": "Insert a Se atom in the line between atoms at indices 17 and 20, and the inserted atom must be 1.24 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3FeBi5O15\n_chemical_formula_sum \"Ti3 Fe1 Bi5 O15\"\n_cell_length_a 3.9680035\n_cell_length_b 3.9680035\n_cell_length_c 20.70600862\n_cell_angle_alpha 84.57108651\n_cell_angle_beta 84.57108651\n_cell_angle_gamma 88.55952303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.577692 0.5776919999999999 0.901328 1.0000\n Ti Ti2 1.0 0.3778570000000003 0.37785699999999994 0.303251 1.0000\n Ti Ti3 1.0 0.68165 0.6816500000000001 0.697711 1.0000\n Fe Fe1 1.0 0.49115900000000007 0.49115899999999996 0.098814 1.0000\n Bi Bi1 1.0 0.969218 0.969218 0.009645 1.0000\n Bi Bi2 1.0 0.06920700000000006 0.06920700000000006 0.7962259999999999 1.0000\n Bi Bi3 1.0 0.858382 0.8583820000000003 0.20641499999999996 1.0000\n Bi Bi4 1.0 0.16809299999999996 0.168093 0.562189 1.0000\n Bi Bi5 1.0 0.7302140000000004 0.730214 0.439133 1.0000\n O O1 1.0 0.011928999999999993 0.54476 0.090808 1.0000\n O O2 1.0 0.638715 0.11813799999999994 0.901422 1.0000\n O O3 1.0 0.54476 0.011929000000000004 0.090808 1.0000\n O O4 1.0 0.11813799999999999 0.638715 0.901422 1.0000\n O O5 1.0 0.9124800000000001 0.4309230000000003 0.286384 1.0000\n O O6 1.0 0.7169520000000006 0.20051400000000003 0.714744 1.0000\n O O7 1.0 0.430923 0.91248 0.286384 1.0000\n O O8 1.0 0.200514 0.7169520000000001 0.714744 1.0000\n O O9 1.0 0.5877580000000001 0.5877580000000001 0.9965769999999999 1.0000\n O O10 1.0 0.7432810000000003 0.24299199999999999 0.500163 1.0000\n O O11 1.0 0.24299200000000004 0.743281 0.500163 1.0000\n O O12 1.0 0.7556530000000007 0.755653 0.610732 1.0000\n O O13 1.0 0.366481 0.36648100000000006 0.38961 1.0000\n O O14 1.0 0.6783850000000001 0.6783850000000001 0.806573 1.0000\n O O15 1.0 0.480166 0.480166 0.194755 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3FeBi5O15Se\n_chemical_formula_sum \"Ti3 Fe1 Bi5 O15 Se1\"\n_cell_length_a 3.9680035\n_cell_length_b 3.9680035\n_cell_length_c 20.70600862\n_cell_angle_alpha 84.57108651\n_cell_angle_beta 84.57108651\n_cell_angle_gamma 88.55952303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.577692 0.5776919999999999 0.901328 1.0000\n Ti Ti2 1.0 0.3778570000000003 0.37785699999999994 0.303251 1.0000\n Ti Ti3 1.0 0.68165 0.6816500000000001 0.697711 1.0000\n Fe Fe1 1.0 0.49115900000000007 0.49115899999999996 0.098814 1.0000\n Bi Bi1 1.0 0.969218 0.969218 0.009645 1.0000\n Bi Bi2 1.0 0.06920700000000006 0.06920700000000006 0.7962259999999999 1.0000\n Bi Bi3 1.0 0.858382 0.8583820000000003 0.20641499999999996 1.0000\n Bi Bi4 1.0 0.16809299999999996 0.168093 0.562189 1.0000\n Bi Bi5 1.0 0.7302140000000004 0.730214 0.439133 1.0000\n O O1 1.0 0.011928999999999993 0.54476 0.090808 1.0000\n O O2 1.0 0.638715 0.11813799999999994 0.901422 1.0000\n O O3 1.0 0.54476 0.011929000000000004 0.090808 1.0000\n O O4 1.0 0.11813799999999999 0.638715 0.901422 1.0000\n O O5 1.0 0.9124800000000001 0.4309230000000003 0.286384 1.0000\n O O6 1.0 0.7169520000000006 0.20051400000000003 0.714744 1.0000\n O O7 1.0 0.430923 0.91248 0.286384 1.0000\n O O8 1.0 0.200514 0.7169520000000001 0.714744 1.0000\n O O9 1.0 0.5877580000000001 0.5877580000000001 0.9965769999999999 1.0000\n O O10 1.0 0.7432810000000003 0.24299199999999999 0.500163 1.0000\n O O11 1.0 0.24299200000000004 0.743281 0.500163 1.0000\n O O12 1.0 0.7556530000000007 0.755653 0.610732 1.0000\n O O13 1.0 0.366481 0.36648100000000006 0.38961 1.0000\n O O14 1.0 0.6783850000000001 0.6783850000000001 0.806573 1.0000\n O O15 1.0 0.480166 0.480166 0.194755 1.0000\n Se Se1 1.0 0.6139496200000003 0.6139496200000001 0.9363851799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bcccec8e-6c0f-4041-896d-bc5d1c76691f", "mp_id": "mp-755643", "action_prompt": "Insert a Be atom in the line between atoms at indices 3 and 5, and the inserted atom must be 1.55 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6In2O6\n_chemical_formula_sum \"Rb6 In2 O6\"\n_cell_length_a 7.06166937\n_cell_length_b 7.06166937\n_cell_length_c 6.99356755\n_cell_angle_alpha 84.12665671\n_cell_angle_beta 84.12665671\n_cell_angle_gamma 114.54365522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.631383 0.6313830000000001 0.64799206 1.0000\n Rb Rb2 1.0 0.19476154000000018 0.8052384600000001 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.80523846 0.19476154 0.4999999999999998 1.0000\n Rb Rb4 1.0 0.74102968 0.25897032 0.0 1.0000\n Rb Rb5 1.0 0.25897032 0.74102968 0.0 1.0000\n Rb Rb6 1.0 0.368617 0.368617 0.35200793999999985 1.0000\n In In1 1.0 0.82273836 0.82273836 0.14907743999999998 1.0000\n In In2 1.0 0.1772616400000001 0.17726164000000003 0.8509225599999999 1.0000\n O O1 1.0 0.90051792 0.90051792 0.83963081 1.0000\n O O2 1.0 0.8400562 0.55635997 0.27107503 1.0000\n O O3 1.0 0.55635997 0.8400562 0.27107503 1.0000\n O O4 1.0 0.1599438000000001 0.4436400300000001 0.72892497 1.0000\n O O5 1.0 0.44364002999999996 0.1599438 0.72892497 1.0000\n O O6 1.0 0.09948208000000004 0.09948208 0.16036918999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6In2O6Be\n_chemical_formula_sum \"Rb6 In2 O6 Be1\"\n_cell_length_a 7.06166937\n_cell_length_b 7.06166937\n_cell_length_c 6.99356755\n_cell_angle_alpha 84.12665671\n_cell_angle_beta 84.12665671\n_cell_angle_gamma 114.54365522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.631383 0.6313830000000001 0.64799206 1.0000\n Rb Rb2 1.0 0.19476154000000018 0.8052384600000001 0.4999999999999998 1.0000\n Rb Rb3 1.0 0.80523846 0.19476154 0.4999999999999998 1.0000\n Rb Rb4 1.0 0.74102968 0.25897032 0.0 1.0000\n Rb Rb5 1.0 0.25897032 0.74102968 0.0 1.0000\n Rb Rb6 1.0 0.368617 0.368617 0.35200793999999985 1.0000\n In In1 1.0 0.82273836 0.82273836 0.14907743999999998 1.0000\n In In2 1.0 0.1772616400000001 0.17726164000000003 0.8509225599999999 1.0000\n O O1 1.0 0.90051792 0.90051792 0.83963081 1.0000\n O O2 1.0 0.8400562 0.55635997 0.27107503 1.0000\n O O3 1.0 0.55635997 0.8400562 0.27107503 1.0000\n O O4 1.0 0.1599438000000001 0.4436400300000001 0.72892497 1.0000\n O O5 1.0 0.44364002999999996 0.1599438 0.72892497 1.0000\n O O6 1.0 0.09948208000000004 0.09948208 0.16036918999999997 1.0000\n Be Be1 1.0 0.58871289388 0.3038158121199999 0.14397124745999992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f0c83f2-80ab-4e6c-9a9d-67a264341200", "mp_id": "mp-554749", "action_prompt": "Insert a Mc atom in the line between atoms at indices 29 and 45, and the inserted atom must be 10.42 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural P18Ir6O54\n_chemical_formula_sum \"P18 Ir6 O54\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n", "output": "data_image0\n_chemical_formula_structural P18Ir6O54Mc\n_chemical_formula_sum \"P18 Ir6 O54 Mc1\"\n_cell_length_a 9.33263976\n_cell_length_b 10.51496354\n_cell_length_c 11.6246022\n_cell_angle_alpha 113.40638887\n_cell_angle_beta 109.84187317\n_cell_angle_gamma 97.87824592\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.17571452999999992 0.7835141099999999 0.39276117 1.0000\n P P2 1.0 0.9110183099999999 0.16261758 0.60672232 1.0000\n P P3 1.0 0.61356712 0.7208678400000003 0.2749685 1.0000\n P P4 1.0 0.24097197 0.49818275000000006 0.27113974 1.0000\n P P5 1.0 0.09387649 0.7984906400000001 0.62684208 1.0000\n P P6 1.0 0.46983223 0.22704401 0.72886026 1.0000\n P P7 1.0 0.5659676700000001 0.8546344900000002 0.9488998800000001 1.0000\n P P8 1.0 0.4418212799999999 0.10516175 0.29061378 1.0000\n P P9 1.0 0.93428671 0.07034805000000006 0.9356217200000001 1.0000\n P P10 1.0 0.9670334099999999 0.17164756000000003 0.37315792 1.0000\n P P11 1.0 0.83859863 0.44589934 0.7250315 1.0000\n P P12 1.0 0.80429499 0.55589526 0.39327768 1.0000\n P P13 1.0 0.75872111 0.48131657 0.96244151 1.0000\n P P14 1.0 0.6512074999999999 0.8145469699999999 0.70938622 1.0000\n P P15 1.0 0.29627961 0.51887406 0.03755849000000001 1.0000\n P P16 1.0 0.28295435999999996 0.39075294 0.60723883 1.0000\n P P17 1.0 0.11706778999999999 0.9057346099999999 0.05110012 1.0000\n P P18 1.0 0.4986659899999999 0.13472733 0.06437828 1.0000\n Ir Ir1 1.0 0.5392974600000001 0.45946409 0.48878219000000006 1.0000\n Ir Ir2 1.0 0.87145217 0.8260334399999999 0.17633525 1.0000\n Ir Ir3 1.0 0.20443239999999988 0.15485161000000003 0.83945619 1.0000\n Ir Ir4 1.0 0.55051527 0.9706828999999999 0.51121781 1.0000\n Ir Ir5 1.0 0.1951179200000001 0.6496991900000001 0.8236647500000002 1.0000\n Ir Ir6 1.0 0.86497521 0.31539642 0.16054381 1.0000\n O O1 1.0 0.8511426399999997 0.4148262099999999 0.04011341 1.0000\n O O2 1.0 0.1944762800000001 0.5853298800000002 0.9645549700000001 1.0000\n O O3 1.0 0.51321062 0.99343217 0.95552101 1.0000\n O O4 1.0 0.33133484 0.14019228 0.01199473 1.0000\n O O5 1.0 0.79316349 0.033848489999999995 0.58345959 1.0000\n O O6 1.0 0.43674954 0.7446250800000002 0.9378135900000001 1.0000\n O O7 1.0 0.3110302300000001 0.37471381 0.9598865900000001 1.0000\n O O8 1.0 0.81934011 0.12819754999999994 0.9880052700000002 1.0000\n O O9 1.0 0.7299213 0.62077591 0.03544503 1.0000\n O O10 1.0 0.90849665 0.70808732 0.52792747 1.0000\n O O11 1.0 0.10860058 0.36740866 0.2261498 1.0000\n O O12 1.0 0.057688609999999994 0.03791016 0.04447899 1.0000\n O O13 1.0 0.2723433499999999 0.98521339 0.1933895 1.0000\n O O14 1.0 0.015281020000000003 0.7400468 0.27796507 1.0000\n O O15 1.0 0.09353038999999998 0.9363186399999999 0.73129842 1.0000\n O O16 1.0 0.02304574000000002 0.16546113999999992 0.8988524600000001 1.0000\n O O17 1.0 0.57398635 0.16198349 0.66681281 1.0000\n O O18 1.0 0.6858585300000001 0.59935105 0.29302758000000007 1.0000\n O O19 1.0 0.86223198 0.20502022 0.26870158 1.0000\n O O20 1.0 0.8928309499999999 0.30632346 0.70697242 1.0000\n O O21 1.0 0.18387327000000003 0.70743027 0.67272282 1.0000\n O O22 1.0 0.9989359499999999 0.80681049 0.062186410000000004 1.0000\n O O23 1.0 0.9172844 0.50155291 0.3359708800000001 1.0000\n O O24 1.0 0.5395231 0.77436944 0.3723275 1.0000\n O O25 1.0 0.5446944399999999 0.053830020000000006 0.3795058 1.0000\n O O26 1.0 0.38245078 0.14125886000000012 0.7738502 1.0000\n O O27 1.0 0.34961716 0.26635389 0.62451997 1.0000\n O O28 1.0 0.84931611 0.50200703 0.8754702 1.0000\n O O29 1.0 0.95266489 0.55442593 0.71938765 1.0000\n O O30 1.0 0.5805508199999998 0.3814013200000001 0.8551692500000001 1.0000\n O O31 1.0 0.22538057 0.52623107 0.14483075 1.0000\n O O32 1.0 0.73327824 0.8350392800000002 0.28061235 1.0000\n O O33 1.0 0.08131351999999999 0.16558103 0.66402912 1.0000\n O O34 1.0 0.8335070499999998 0.91235462 0.80915083 1.0000\n O O35 1.0 0.011151450000000007 0.034708449999999995 0.32727718 1.0000\n O O36 1.0 0.47384590999999987 0.62653683 0.12452980000000001 1.0000\n O O37 1.0 0.6241932799999999 0.26660968 0.10114754 1.0000\n O O38 1.0 0.23731795000000008 0.46208272999999994 0.72203493 1.0000\n O O39 1.0 0.5789528399999999 0.79182389 0.8066105 1.0000\n O O40 1.0 0.66518964 0.67432422 0.6204942 1.0000\n O O41 1.0 0.16248944 0.83522953 0.53434121 1.0000\n O O42 1.0 0.6671956 0.40204094000000007 0.6276725000000001 1.0000\n O O43 1.0 0.40969517 0.24548733 0.35337933 1.0000\n O O44 1.0 0.12814823000000003 0.30088832000000004 0.46565879000000004 1.0000\n O O45 1.0 0.39023708 0.48701016 0.58457642 1.0000\n O O46 1.0 0.72613233 0.90475554 0.06622842 1.0000\n O O47 1.0 0.30566067 0.90243374 0.41542358 1.0000\n O O48 1.0 0.52435722 0.10320279 0.19084917000000004 1.0000\n O O49 1.0 0.7097039 0.4503879 0.41654041 1.0000\n O O50 1.0 0.40717354 0.49517068 0.33318719 1.0000\n O O51 1.0 0.15990289999999996 0.83852812 0.9337715800000002 1.0000\n O O52 1.0 0.55631685 0.892108 0.64662067 1.0000\n O O53 1.0 0.8805681799999999 0.18015884999999993 0.47207253 1.0000\n O O54 1.0 0.22509618999999997 0.64183292 0.37548003 1.0000\n Mc Mc1 1.0 0.8831255495399999 0.79400029554 0.24256560907999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8cdb411-631a-40a3-9ca5-f616887f770d", "mp_id": "mp-1110571", "action_prompt": "Insert a Hf atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.59 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3CrF6\n_chemical_formula_sum \"Na3 Cr1 F6\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3CrF6Hf\n_chemical_formula_sum \"Na3 Cr1 F6 Hf1\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n Hf Hf1 1.0 0.42704832200000015 0.42704832200000004 0.5729516779999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec367754-71b6-422e-8117-a551cf03789e", "mp_id": "mp-1190284", "action_prompt": "Insert a Xe atom in the line between atoms at indices 5 and 4, and the inserted atom must be 21.13 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi8Se9\n_chemical_formula_sum \"Bi8 Se9\"\n_cell_length_a 4.20604969\n_cell_length_b 4.20604969\n_cell_length_c 34.32393858\n_cell_angle_alpha 86.52853567\n_cell_angle_beta 86.52853567\n_cell_angle_gamma 60.00181730999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.17540470999999994 0.17540471 0.47398226 1.0000\n Bi Bi2 1.0 0.82459529 0.82459529 0.52601774 1.0000\n Bi Bi3 1.0 0.11635295999999999 0.11635295999999998 0.65244134 1.0000\n Bi Bi4 1.0 0.8836470399999999 0.88364704 0.34755866 1.0000\n Bi Bi5 1.0 0.3511712400000001 0.35117123999999994 0.94393659 1.0000\n Bi Bi6 1.0 0.6488287600000004 0.6488287599999999 0.05606341000000001 1.0000\n Bi Bi7 1.0 0.4116539299999999 0.4116539300000001 0.76390992 1.0000\n Bi Bi8 1.0 0.5883460700000007 0.58834607 0.23609008000000004 1.0000\n Se Se1 1.0 0.0 0.0 0.0 1.0000\n Se Se2 1.0 0.06344070999999984 0.06344070999999993 0.8080777800000003 1.0000\n Se Se3 1.0 0.9365592900000002 0.93655929 0.19192222 1.0000\n Se Se4 1.0 0.23556054 0.23556054000000007 0.29279768 1.0000\n Se Se5 1.0 0.7644394600000002 0.7644394600000002 0.70720232 1.0000\n Se Se6 1.0 0.3010894599999999 0.30108946 0.10074326 1.0000\n Se Se7 1.0 0.6989105399999997 0.6989105400000002 0.8992567400000003 1.0000\n Se Se8 1.0 0.4645853500000001 0.46458534999999995 0.60702662 1.0000\n Se Se9 1.0 0.5354146499999994 0.5354146500000001 0.39297338 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi8Se9Xe\n_chemical_formula_sum \"Bi8 Se9 Xe1\"\n_cell_length_a 4.20604969\n_cell_length_b 4.20604969\n_cell_length_c 34.32393858\n_cell_angle_alpha 86.52853567\n_cell_angle_beta 86.52853567\n_cell_angle_gamma 60.00181730999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.17540470999999994 0.17540471 0.47398226 1.0000\n Bi Bi2 1.0 0.82459529 0.82459529 0.52601774 1.0000\n Bi Bi3 1.0 0.11635295999999999 0.11635295999999998 0.65244134 1.0000\n Bi Bi4 1.0 0.8836470399999999 0.88364704 0.34755866 1.0000\n Bi Bi5 1.0 0.3511712400000001 0.35117123999999994 0.94393659 1.0000\n Bi Bi6 1.0 0.6488287600000004 0.6488287599999999 0.05606341000000001 1.0000\n Bi Bi7 1.0 0.4116539299999999 0.4116539300000001 0.76390992 1.0000\n Bi Bi8 1.0 0.5883460700000007 0.58834607 0.23609008000000004 1.0000\n Se Se1 1.0 0.0 0.0 0.0 1.0000\n Se Se2 1.0 0.06344070999999984 0.06344070999999993 0.8080777800000003 1.0000\n Se Se3 1.0 0.9365592900000002 0.93655929 0.19192222 1.0000\n Se Se4 1.0 0.23556054 0.23556054000000007 0.29279768 1.0000\n Se Se5 1.0 0.7644394600000002 0.7644394600000002 0.70720232 1.0000\n Se Se6 1.0 0.3010894599999999 0.30108946 0.10074326 1.0000\n Se Se7 1.0 0.6989105399999997 0.6989105400000002 0.8992567400000003 1.0000\n Se Se8 1.0 0.4645853500000001 0.46458534999999995 0.60702662 1.0000\n Se Se9 1.0 0.5354146499999994 0.5354146500000001 0.39297338 1.0000\n Xe Xe1 1.0 0.4419567836000001 0.44195678359999996 0.6731352701 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "315bc360-6b26-4905-ba58-993c6db638d6", "mp_id": "mp-1028272", "action_prompt": "Insert a Kr atom in the line between atoms at indices 10 and 15, and the inserted atom must be 1.06 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiSn\n_chemical_formula_sum \"Mg14 Ti1 Sn1\"\n_cell_length_a 6.3142147\n_cell_length_b 6.314214199999999\n_cell_length_c 10.3878148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000260999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16533913 0.83266907 0.125 1.0000\n Mg Mg2 1.0 0.1686004399999999 0.83429972 0.6250000000000001 1.0000\n Mg Mg3 1.0 0.66733093 0.33466087 0.125 1.0000\n Mg Mg4 1.0 0.6657002800000001 0.33139956 0.6250000000000001 1.0000\n Mg Mg5 1.0 0.66733093 0.83266907 0.125 1.0000\n Mg Mg6 1.0 0.6657002800000001 0.83429972 0.6250000000000001 1.0000\n Mg Mg7 1.0 0.33111328000000007 0.16888672 0.37865397 1.0000\n Mg Mg8 1.0 0.33111328000000007 0.16888672 0.8713460300000002 1.0000\n Mg Mg9 1.0 0.33111328000000007 0.66222755 0.37865397 1.0000\n Mg Mg10 1.0 0.33111328000000007 0.66222755 0.8713460300000002 1.0000\n Mg Mg11 1.0 0.83777245 0.16888672 0.37865397 1.0000\n Mg Mg12 1.0 0.83777245 0.16888672 0.8713460300000002 1.0000\n Mg Mg13 1.0 0.8333330000000001 0.6666669999999999 0.37736505000000004 1.0000\n Mg Mg14 1.0 0.8333330000000001 0.6666669999999999 0.8726349500000001 1.0000\n Ti Ti1 1.0 0.16666700000000004 0.333333 0.6250000000000001 1.0000\n Sn Sn1 1.0 0.16666700000000004 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiSnKr\n_chemical_formula_sum \"Mg14 Ti1 Sn1 Kr1\"\n_cell_length_a 6.3142147\n_cell_length_b 6.314214199999999\n_cell_length_c 10.3878148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000260999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16533913 0.83266907 0.125 1.0000\n Mg Mg2 1.0 0.1686004399999999 0.83429972 0.6250000000000001 1.0000\n Mg Mg3 1.0 0.66733093 0.33466087 0.125 1.0000\n Mg Mg4 1.0 0.6657002800000001 0.33139956 0.6250000000000001 1.0000\n Mg Mg5 1.0 0.66733093 0.83266907 0.125 1.0000\n Mg Mg6 1.0 0.6657002800000001 0.83429972 0.6250000000000001 1.0000\n Mg Mg7 1.0 0.33111328000000007 0.16888672 0.37865397 1.0000\n Mg Mg8 1.0 0.33111328000000007 0.16888672 0.8713460300000002 1.0000\n Mg Mg9 1.0 0.33111328000000007 0.66222755 0.37865397 1.0000\n Mg Mg10 1.0 0.33111328000000007 0.66222755 0.8713460300000002 1.0000\n Mg Mg11 1.0 0.83777245 0.16888672 0.37865397 1.0000\n Mg Mg12 1.0 0.83777245 0.16888672 0.8713460300000002 1.0000\n Mg Mg13 1.0 0.8333330000000001 0.6666669999999999 0.37736505000000004 1.0000\n Mg Mg14 1.0 0.8333330000000001 0.6666669999999999 0.8726349500000001 1.0000\n Ti Ti1 1.0 0.16666700000000004 0.333333 0.6250000000000001 1.0000\n Sn Sn1 1.0 0.16666700000000004 0.333333 0.125 1.0000\n Kr Kr1 1.0 0.7082490981500001 0.20062485204 0.32969875378999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f74224c-e319-46cb-911c-ef3a8f054256", "mp_id": "mp-705004", "action_prompt": "Insert a Sm atom in the line between atoms at indices 26 and 29, and the inserted atom must be 2.50 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ni2P10O30\n_chemical_formula_sum \"Li2 Ni2 P10 O30\"\n_cell_length_a 9.493576\n_cell_length_b 5.384713\n_cell_length_c 13.221519480000001\n_cell_angle_alpha 69.1915704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2952389999999999 0.939585 0.416933 1.0000\n Li Li2 1.0 0.704761 0.939585 0.916933 1.0000\n Ni Ni1 1.0 0.985208 0.031121999999999952 0.497805 1.0000\n Ni Ni2 1.0 0.014792 0.031121999999999952 0.997805 1.0000\n P P1 1.0 0.000405 0.016848999999999992 0.247231 1.0000\n P P2 1.0 0.5216079999999998 0.552606 0.353084 1.0000\n P P3 1.0 0.19291099999999994 0.36771199999999993 0.584558 1.0000\n P P4 1.0 0.18141699999999997 0.6287879999999999 0.9129750000000001 1.0000\n P P5 1.0 0.478691 0.445698 0.647397 1.0000\n P P6 1.0 0.818583 0.6287880000000002 0.412975 1.0000\n P P7 1.0 0.521309 0.445698 0.147397 1.0000\n P P8 1.0 0.8070889999999998 0.36771200000000004 0.08455800000000001 1.0000\n P P9 1.0 0.9995949999999999 0.01684899999999995 0.747231 1.0000\n P P10 1.0 0.478392 0.552606 0.853084 1.0000\n O O1 1.0 0.8910559999999998 0.771809 0.296402 1.0000\n O O2 1.0 0.10429199999999997 0.269231 0.6956730000000001 1.0000\n O O3 1.0 0.514946 0.28132100000000043 0.934345 1.0000\n O O4 1.0 0.344838 0.693632 0.882036 1.0000\n O O5 1.0 0.149442 0.771326 0.989459 1.0000\n O O6 1.0 0.841575 0.20599 0.01465 1.0000\n O O7 1.0 0.3983819999999999 0.742619 0.331288 1.0000\n O O8 1.0 0.8505579999999999 0.771326 0.489459 1.0000\n O O9 1.0 0.108944 0.771809 0.796402 1.0000\n O O10 1.0 0.585794 0.512617 0.247573 1.0000\n O O11 1.0 0.9225199999999999 0.05952000000000003 0.839923 1.0000\n O O12 1.0 0.81972 0.664448 0.034416 1.0000\n O O13 1.0 0.4946319999999999 0.7061210000000001 0.553782 1.0000\n O O14 1.0 0.610192 0.27789 0.676534 1.0000\n O O15 1.0 0.650353 0.2731740000000001 0.129277 1.0000\n O O16 1.0 0.077911 0.9676800000000001 0.157193 1.0000\n O O17 1.0 0.655162 0.6936320000000001 0.382036 1.0000\n O O18 1.0 0.34964699999999993 0.2731739999999999 0.629277 1.0000\n O O19 1.0 0.6016179999999999 0.742619 0.831288 1.0000\n O O20 1.0 0.48505399999999993 0.281321 0.43434500000000004 1.0000\n O O21 1.0 0.846481 0.33699999999999997 0.448537 1.0000\n O O22 1.0 0.07747999999999998 0.05951999999999999 0.339923 1.0000\n O O23 1.0 0.895708 0.269231 0.195673 1.0000\n O O24 1.0 0.922089 0.9676800000000001 0.657193 1.0000\n O O25 1.0 0.158425 0.20599 0.51465 1.0000\n O O26 1.0 0.414206 0.5126169999999999 0.7475730000000002 1.0000\n O O27 1.0 0.505368 0.7061210000000002 0.05378200000000001 1.0000\n O O28 1.0 0.389808 0.27789 0.17653400000000002 1.0000\n O O29 1.0 0.18028 0.6644480000000003 0.534416 1.0000\n O O30 1.0 0.153519 0.3370000000000001 0.948537 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ni2P10O30Sm\n_chemical_formula_sum \"Li2 Ni2 P10 O30 Sm1\"\n_cell_length_a 9.493576\n_cell_length_b 5.384713\n_cell_length_c 13.221519480000001\n_cell_angle_alpha 69.1915704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2952389999999999 0.939585 0.416933 1.0000\n Li Li2 1.0 0.704761 0.939585 0.916933 1.0000\n Ni Ni1 1.0 0.985208 0.031121999999999952 0.497805 1.0000\n Ni Ni2 1.0 0.014792 0.031121999999999952 0.997805 1.0000\n P P1 1.0 0.000405 0.016848999999999992 0.247231 1.0000\n P P2 1.0 0.5216079999999998 0.552606 0.353084 1.0000\n P P3 1.0 0.19291099999999994 0.36771199999999993 0.584558 1.0000\n P P4 1.0 0.18141699999999997 0.6287879999999999 0.9129750000000001 1.0000\n P P5 1.0 0.478691 0.445698 0.647397 1.0000\n P P6 1.0 0.818583 0.6287880000000002 0.412975 1.0000\n P P7 1.0 0.521309 0.445698 0.147397 1.0000\n P P8 1.0 0.8070889999999998 0.36771200000000004 0.08455800000000001 1.0000\n P P9 1.0 0.9995949999999999 0.01684899999999995 0.747231 1.0000\n P P10 1.0 0.478392 0.552606 0.853084 1.0000\n O O1 1.0 0.8910559999999998 0.771809 0.296402 1.0000\n O O2 1.0 0.10429199999999997 0.269231 0.6956730000000001 1.0000\n O O3 1.0 0.514946 0.28132100000000043 0.934345 1.0000\n O O4 1.0 0.344838 0.693632 0.882036 1.0000\n O O5 1.0 0.149442 0.771326 0.989459 1.0000\n O O6 1.0 0.841575 0.20599 0.01465 1.0000\n O O7 1.0 0.3983819999999999 0.742619 0.331288 1.0000\n O O8 1.0 0.8505579999999999 0.771326 0.489459 1.0000\n O O9 1.0 0.108944 0.771809 0.796402 1.0000\n O O10 1.0 0.585794 0.512617 0.247573 1.0000\n O O11 1.0 0.9225199999999999 0.05952000000000003 0.839923 1.0000\n O O12 1.0 0.81972 0.664448 0.034416 1.0000\n O O13 1.0 0.4946319999999999 0.7061210000000001 0.553782 1.0000\n O O14 1.0 0.610192 0.27789 0.676534 1.0000\n O O15 1.0 0.650353 0.2731740000000001 0.129277 1.0000\n O O16 1.0 0.077911 0.9676800000000001 0.157193 1.0000\n O O17 1.0 0.655162 0.6936320000000001 0.382036 1.0000\n O O18 1.0 0.34964699999999993 0.2731739999999999 0.629277 1.0000\n O O19 1.0 0.6016179999999999 0.742619 0.831288 1.0000\n O O20 1.0 0.48505399999999993 0.281321 0.43434500000000004 1.0000\n O O21 1.0 0.846481 0.33699999999999997 0.448537 1.0000\n O O22 1.0 0.07747999999999998 0.05951999999999999 0.339923 1.0000\n O O23 1.0 0.895708 0.269231 0.195673 1.0000\n O O24 1.0 0.922089 0.9676800000000001 0.657193 1.0000\n O O25 1.0 0.158425 0.20599 0.51465 1.0000\n O O26 1.0 0.414206 0.5126169999999999 0.7475730000000002 1.0000\n O O27 1.0 0.505368 0.7061210000000002 0.05378200000000001 1.0000\n O O28 1.0 0.389808 0.27789 0.17653400000000002 1.0000\n O O29 1.0 0.18028 0.6644480000000003 0.534416 1.0000\n O O30 1.0 0.153519 0.3370000000000001 0.948537 1.0000\n Sm Sm1 1.0 0.3296104839999999 0.8096983640000001 0.396732756 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dbbb402-3436-4c2e-a62e-5a70eaca8f13", "mp_id": "mp-1112589", "action_prompt": "Insert a Cs atom in the line between atoms at indices 8 and 3, and the inserted atom must be 5.03 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2HgPdF6\n_chemical_formula_sum \"Cs2 Hg1 Pd1 F6\"\n_cell_length_a 6.45417937\n_cell_length_b 6.454179370000001\n_cell_length_c 6.454179369999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.757413 0.242587 0.242587 1.0000\n F F2 1.0 0.24258699999999994 0.24258699999999997 0.757413 1.0000\n F F3 1.0 0.24258700000000008 0.7574130000000001 0.757413 1.0000\n F F4 1.0 0.24258699999999994 0.7574130000000001 0.242587 1.0000\n F F5 1.0 0.7574130000000002 0.24258699999999997 0.757413 1.0000\n F F6 1.0 0.757413 0.7574130000000001 0.242587 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2HgPdF6Cs\n_chemical_formula_sum \"Cs3 Hg1 Pd1 F6\"\n_cell_length_a 6.45417937\n_cell_length_b 6.454179370000001\n_cell_length_c 6.454179369999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n Hg Hg1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.757413 0.242587 0.242587 1.0000\n F F2 1.0 0.24258699999999994 0.24258699999999997 0.757413 1.0000\n F F3 1.0 0.24258700000000008 0.7574130000000001 0.757413 1.0000\n F F4 1.0 0.24258699999999994 0.7574130000000001 0.242587 1.0000\n F F5 1.0 0.7574130000000002 0.24258699999999997 0.757413 1.0000\n F F6 1.0 0.757413 0.7574130000000001 0.242587 1.0000\n Cs Cs3 1.0 0.354469284 0.11353071599999998 0.354469284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e1e8c7f-ea72-4704-8035-6672ddb148e4", "mp_id": "mp-1402005", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 8, and the inserted atom must be 4.24 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Co4O8\n_chemical_formula_sum \"Ca2 Co4 O8\"\n_cell_length_a 5.99513272\n_cell_length_b 5.99513272\n_cell_length_c 5.995132719999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.6249999999999999 0.625 0.625 1.0000\n Co Co2 1.0 0.12500000000000003 0.625 0.625 1.0000\n Co Co3 1.0 0.6249999999999999 0.625 0.125 1.0000\n Co Co4 1.0 0.6249999999999999 0.125 0.625 1.0000\n O O1 1.0 0.3962209999999999 0.8113360000000002 0.396221 1.0000\n O O2 1.0 0.8537789999999998 0.8537790000000001 0.438664 1.0000\n O O3 1.0 0.8537789999999998 0.8537790000000001 0.853779 1.0000\n O O4 1.0 0.4386639999999999 0.8537790000000001 0.853779 1.0000\n O O5 1.0 0.3962209999999999 0.396221 0.396221 1.0000\n O O6 1.0 0.811336 0.396221 0.396221 1.0000\n O O7 1.0 0.8537789999999998 0.43866400000000005 0.853779 1.0000\n O O8 1.0 0.39622100000000005 0.396221 0.811336 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Co4O8Rn\n_chemical_formula_sum \"Ca2 Co4 O8 Rn1\"\n_cell_length_a 5.99513272\n_cell_length_b 5.99513272\n_cell_length_c 5.995132719999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Co Co1 1.0 0.6249999999999999 0.625 0.625 1.0000\n Co Co2 1.0 0.12500000000000003 0.625 0.625 1.0000\n Co Co3 1.0 0.6249999999999999 0.625 0.125 1.0000\n Co Co4 1.0 0.6249999999999999 0.125 0.625 1.0000\n O O1 1.0 0.3962209999999999 0.8113360000000002 0.396221 1.0000\n O O2 1.0 0.8537789999999998 0.8537790000000001 0.438664 1.0000\n O O3 1.0 0.8537789999999998 0.8537790000000001 0.853779 1.0000\n O O4 1.0 0.4386639999999999 0.8537790000000001 0.853779 1.0000\n O O5 1.0 0.3962209999999999 0.396221 0.396221 1.0000\n O O6 1.0 0.811336 0.396221 0.396221 1.0000\n O O7 1.0 0.8537789999999998 0.43866400000000005 0.853779 1.0000\n O O8 1.0 0.39622100000000005 0.396221 0.811336 1.0000\n Rn Rn1 1.0 0.6351452999999998 0.7851452999999999 0.7851452999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e2bce35-caef-40e4-a24e-9473e12f8322", "mp_id": "mp-18612", "action_prompt": "Insert a Cm atom in the line between atoms at indices 6 and 27, and the inserted atom must be 1.19 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Mo4S16\n_chemical_formula_sum \"Rb8 Mo4 S16\"\n_cell_length_a 7.06149462\n_cell_length_b 9.76420902\n_cell_length_c 12.53190343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.46177733000000004 0.33201195 1.0000\n Rb Rb2 1.0 0.25 0.3456509400000001 0.10516604 1.0000\n Rb Rb3 1.0 0.75 0.65434906 0.89483396 1.0000\n Rb Rb4 1.0 0.25 0.84565094 0.39483396 1.0000\n Rb Rb5 1.0 0.25 0.03822267 0.83201195 1.0000\n Rb Rb6 1.0 0.75 0.9617773300000001 0.16798805 1.0000\n Rb Rb7 1.0 0.75 0.15434906 0.60516604 1.0000\n Rb Rb8 1.0 0.25 0.53822267 0.6679880499999999 1.0000\n Mo Mo1 1.0 0.75 0.74564997 0.57337864 1.0000\n Mo Mo2 1.0 0.25 0.25435003 0.42662135999999995 1.0000\n Mo Mo3 1.0 0.75 0.24564997 0.92662136 1.0000\n Mo Mo4 1.0 0.25 0.75435003 0.07337864 1.0000\n S S1 1.0 0.50031614 0.16062992 0.35555969 1.0000\n S S2 1.0 0.99968386 0.16062992 0.35555969 1.0000\n S S3 1.0 0.49968386 0.83937008 0.64444031 1.0000\n S S4 1.0 0.50031614 0.66062992 0.14444031 1.0000\n S S5 1.0 0.25 0.9754664900000001 0.10533013 1.0000\n S S6 1.0 0.75 0.02453351 0.89466987 1.0000\n S S7 1.0 0.25 0.4754664900000001 0.39466987 1.0000\n S S8 1.0 0.75 0.52453351 0.60533013 1.0000\n S S9 1.0 0.25 0.7131932900000001 0.9018496099999999 1.0000\n S S10 1.0 0.75 0.28680671 0.09815039 1.0000\n S S11 1.0 0.25 0.21319329000000004 0.59815039 1.0000\n S S12 1.0 0.00031614 0.83937008 0.64444031 1.0000\n S S13 1.0 0.99968386 0.66062992 0.14444031 1.0000\n S S14 1.0 0.49968386 0.33937008000000013 0.8555596899999999 1.0000\n S S15 1.0 0.75 0.78680671 0.40184960999999997 1.0000\n S S16 1.0 0.00031614 0.33937008000000013 0.8555596899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Mo4S16Cm\n_chemical_formula_sum \"Rb8 Mo4 S16 Cm1\"\n_cell_length_a 7.06149462\n_cell_length_b 9.76420902\n_cell_length_c 12.53190343\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.46177733000000004 0.33201195 1.0000\n Rb Rb2 1.0 0.25 0.3456509400000001 0.10516604 1.0000\n Rb Rb3 1.0 0.75 0.65434906 0.89483396 1.0000\n Rb Rb4 1.0 0.25 0.84565094 0.39483396 1.0000\n Rb Rb5 1.0 0.25 0.03822267 0.83201195 1.0000\n Rb Rb6 1.0 0.75 0.9617773300000001 0.16798805 1.0000\n Rb Rb7 1.0 0.75 0.15434906 0.60516604 1.0000\n Rb Rb8 1.0 0.25 0.53822267 0.6679880499999999 1.0000\n Mo Mo1 1.0 0.75 0.74564997 0.57337864 1.0000\n Mo Mo2 1.0 0.25 0.25435003 0.42662135999999995 1.0000\n Mo Mo3 1.0 0.75 0.24564997 0.92662136 1.0000\n Mo Mo4 1.0 0.25 0.75435003 0.07337864 1.0000\n S S1 1.0 0.50031614 0.16062992 0.35555969 1.0000\n S S2 1.0 0.99968386 0.16062992 0.35555969 1.0000\n S S3 1.0 0.49968386 0.83937008 0.64444031 1.0000\n S S4 1.0 0.50031614 0.66062992 0.14444031 1.0000\n S S5 1.0 0.25 0.9754664900000001 0.10533013 1.0000\n S S6 1.0 0.75 0.02453351 0.89466987 1.0000\n S S7 1.0 0.25 0.4754664900000001 0.39466987 1.0000\n S S8 1.0 0.75 0.52453351 0.60533013 1.0000\n S S9 1.0 0.25 0.7131932900000001 0.9018496099999999 1.0000\n S S10 1.0 0.75 0.28680671 0.09815039 1.0000\n S S11 1.0 0.25 0.21319329000000004 0.59815039 1.0000\n S S12 1.0 0.00031614 0.83937008 0.64444031 1.0000\n S S13 1.0 0.99968386 0.66062992 0.14444031 1.0000\n S S14 1.0 0.49968386 0.33937008000000013 0.8555596899999999 1.0000\n S S15 1.0 0.75 0.78680671 0.40184960999999997 1.0000\n S S16 1.0 0.00031614 0.33937008000000013 0.8555596899999999 1.0000\n Cm Cm1 1.0 0.61055880204 0.18876296972000006 0.6517392589 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15cc173f-5727-4eae-92ea-b73183e3a31e", "mp_id": "mp-706446", "action_prompt": "Insert a Nb atom in the line between atoms at indices 34 and 2, and the inserted atom must be 1.07 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Ti2H20C8O26\n_chemical_formula_sum \"Cs2 Ti2 H20 C8 O26\"\n_cell_length_a 11.945101\n_cell_length_b 7.228416\n_cell_length_c 8.01565343\n_cell_angle_alpha 77.92295186\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.9438250000000005 0.7402429999999999 1.0000\n Cs Cs2 1.0 0.25 0.05617500000000001 0.259757 1.0000\n Ti Ti1 1.0 0.25 0.31649500000000014 0.7005999999999997 1.0000\n Ti Ti2 1.0 0.75 0.6835050000000004 0.2994 1.0000\n H H1 1.0 0.181096 0.6789 0.577032 1.0000\n H H2 1.0 0.6810960000000001 0.3211 0.42296799999999984 1.0000\n H H3 1.0 0.8189040000000002 0.3211 0.42296799999999984 1.0000\n H H4 1.0 0.3189040000000001 0.6789 0.577032 1.0000\n H H5 1.0 0.065042 0.8775300000000004 0.8817489999999997 1.0000\n H H6 1.0 0.5650420000000002 0.12247000000000001 0.118251 1.0000\n H H7 1.0 0.9349580000000001 0.12247000000000001 0.118251 1.0000\n H H8 1.0 0.434958 0.8775300000000004 0.8817489999999997 1.0000\n H H9 1.0 0.186447 0.5478860000000001 0.10288599999999996 1.0000\n H H10 1.0 0.6864470000000001 0.45211400000000007 0.8971139999999996 1.0000\n H H11 1.0 0.8135530000000002 0.45211400000000007 0.8971139999999996 1.0000\n H H12 1.0 0.313553 0.5478860000000001 0.10288599999999996 1.0000\n H H13 1.0 0.018855 0.8364170000000004 0.7096299999999996 1.0000\n H H14 1.0 0.518855 0.163583 0.29037 1.0000\n H H15 1.0 0.981145 0.163583 0.29037 1.0000\n H H16 1.0 0.481145 0.8364170000000004 0.7096299999999996 1.0000\n H H17 1.0 0.92633 0.6212350000000002 0.064116 1.0000\n H H18 1.0 0.4263300000000001 0.37876500000000013 0.9358839999999997 1.0000\n H H19 1.0 0.07367000000000001 0.37876500000000013 0.9358839999999997 1.0000\n H H20 1.0 0.57367 0.6212350000000002 0.064116 1.0000\n C C1 1.0 0.9910860000000002 0.32409600000000016 0.7398979999999996 1.0000\n C C2 1.0 0.4910860000000001 0.675904 0.26010199999999983 1.0000\n C C3 1.0 0.008914000000000002 0.675904 0.26010199999999983 1.0000\n C C4 1.0 0.508914 0.32409600000000016 0.7398979999999996 1.0000\n C C5 1.0 0.021513000000000008 0.27570300000000014 0.574184 1.0000\n C C6 1.0 0.521513 0.724297 0.425816 1.0000\n C C7 1.0 0.9784870000000003 0.724297 0.425816 1.0000\n C C8 1.0 0.47848700000000016 0.27570300000000014 0.574184 1.0000\n O O1 1.0 0.25 0.619627 0.635463 1.0000\n O O2 1.0 0.75 0.380373 0.36453699999999983 1.0000\n O O3 1.0 0.25 0.12939900000000001 0.863206 1.0000\n O O4 1.0 0.75 0.870601 0.13679399999999992 1.0000\n O O5 1.0 0.25 0.475546 0.070236 1.0000\n O O6 1.0 0.75 0.5244540000000001 0.9297639999999997 1.0000\n O O7 1.0 0.082048 0.398006 0.811129 1.0000\n O O8 1.0 0.582048 0.6019940000000001 0.18887099999999993 1.0000\n O O9 1.0 0.9179520000000002 0.6019940000000001 0.18887099999999993 1.0000\n O O10 1.0 0.41795200000000005 0.398006 0.811129 1.0000\n O O11 1.0 0.129179 0.2791520000000001 0.5406199999999997 1.0000\n O O12 1.0 0.6291790000000002 0.7208480000000004 0.45938 1.0000\n O O13 1.0 0.870821 0.7208480000000004 0.45938 1.0000\n O O14 1.0 0.3708210000000001 0.2791520000000001 0.5406199999999997 1.0000\n O O15 1.0 0.898547 0.3012700000000002 0.8097469999999997 1.0000\n O O16 1.0 0.39854700000000004 0.6987300000000003 0.19025299999999992 1.0000\n O O17 1.0 0.101453 0.6987300000000003 0.19025299999999992 1.0000\n O O18 1.0 0.601453 0.3012700000000002 0.8097469999999997 1.0000\n O O19 1.0 0.9470040000000003 0.22560400000000003 0.4810519999999998 1.0000\n O O20 1.0 0.4470040000000001 0.7743960000000003 0.518948 1.0000\n O O21 1.0 0.052996 0.7743960000000003 0.518948 1.0000\n O O22 1.0 0.552996 0.22560400000000003 0.4810519999999998 1.0000\n O O23 1.0 0.99554 0.8608460000000007 0.822378 1.0000\n O O24 1.0 0.4955400000000001 0.13915400000000008 0.17762199999999992 1.0000\n O O25 1.0 0.004460000000000001 0.13915400000000008 0.17762199999999992 1.0000\n O O26 1.0 0.50446 0.8608460000000007 0.822378 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Ti2H20C8O26Nb\n_chemical_formula_sum \"Cs2 Ti2 H20 C8 O26 Nb1\"\n_cell_length_a 11.945101\n_cell_length_b 7.228416\n_cell_length_c 8.01565343\n_cell_angle_alpha 77.92295186\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.9438250000000005 0.7402429999999999 1.0000\n Cs Cs2 1.0 0.25 0.05617500000000001 0.259757 1.0000\n Ti Ti1 1.0 0.25 0.31649500000000014 0.7005999999999997 1.0000\n Ti Ti2 1.0 0.75 0.6835050000000004 0.2994 1.0000\n H H1 1.0 0.181096 0.6789 0.577032 1.0000\n H H2 1.0 0.6810960000000001 0.3211 0.42296799999999984 1.0000\n H H3 1.0 0.8189040000000002 0.3211 0.42296799999999984 1.0000\n H H4 1.0 0.3189040000000001 0.6789 0.577032 1.0000\n H H5 1.0 0.065042 0.8775300000000004 0.8817489999999997 1.0000\n H H6 1.0 0.5650420000000002 0.12247000000000001 0.118251 1.0000\n H H7 1.0 0.9349580000000001 0.12247000000000001 0.118251 1.0000\n H H8 1.0 0.434958 0.8775300000000004 0.8817489999999997 1.0000\n H H9 1.0 0.186447 0.5478860000000001 0.10288599999999996 1.0000\n H H10 1.0 0.6864470000000001 0.45211400000000007 0.8971139999999996 1.0000\n H H11 1.0 0.8135530000000002 0.45211400000000007 0.8971139999999996 1.0000\n H H12 1.0 0.313553 0.5478860000000001 0.10288599999999996 1.0000\n H H13 1.0 0.018855 0.8364170000000004 0.7096299999999996 1.0000\n H H14 1.0 0.518855 0.163583 0.29037 1.0000\n H H15 1.0 0.981145 0.163583 0.29037 1.0000\n H H16 1.0 0.481145 0.8364170000000004 0.7096299999999996 1.0000\n H H17 1.0 0.92633 0.6212350000000002 0.064116 1.0000\n H H18 1.0 0.4263300000000001 0.37876500000000013 0.9358839999999997 1.0000\n H H19 1.0 0.07367000000000001 0.37876500000000013 0.9358839999999997 1.0000\n H H20 1.0 0.57367 0.6212350000000002 0.064116 1.0000\n C C1 1.0 0.9910860000000002 0.32409600000000016 0.7398979999999996 1.0000\n C C2 1.0 0.4910860000000001 0.675904 0.26010199999999983 1.0000\n C C3 1.0 0.008914000000000002 0.675904 0.26010199999999983 1.0000\n C C4 1.0 0.508914 0.32409600000000016 0.7398979999999996 1.0000\n C C5 1.0 0.021513000000000008 0.27570300000000014 0.574184 1.0000\n C C6 1.0 0.521513 0.724297 0.425816 1.0000\n C C7 1.0 0.9784870000000003 0.724297 0.425816 1.0000\n C C8 1.0 0.47848700000000016 0.27570300000000014 0.574184 1.0000\n O O1 1.0 0.25 0.619627 0.635463 1.0000\n O O2 1.0 0.75 0.380373 0.36453699999999983 1.0000\n O O3 1.0 0.25 0.12939900000000001 0.863206 1.0000\n O O4 1.0 0.75 0.870601 0.13679399999999992 1.0000\n O O5 1.0 0.25 0.475546 0.070236 1.0000\n O O6 1.0 0.75 0.5244540000000001 0.9297639999999997 1.0000\n O O7 1.0 0.082048 0.398006 0.811129 1.0000\n O O8 1.0 0.582048 0.6019940000000001 0.18887099999999993 1.0000\n O O9 1.0 0.9179520000000002 0.6019940000000001 0.18887099999999993 1.0000\n O O10 1.0 0.41795200000000005 0.398006 0.811129 1.0000\n O O11 1.0 0.129179 0.2791520000000001 0.5406199999999997 1.0000\n O O12 1.0 0.6291790000000002 0.7208480000000004 0.45938 1.0000\n O O13 1.0 0.870821 0.7208480000000004 0.45938 1.0000\n O O14 1.0 0.3708210000000001 0.2791520000000001 0.5406199999999997 1.0000\n O O15 1.0 0.898547 0.3012700000000002 0.8097469999999997 1.0000\n O O16 1.0 0.39854700000000004 0.6987300000000003 0.19025299999999992 1.0000\n O O17 1.0 0.101453 0.6987300000000003 0.19025299999999992 1.0000\n O O18 1.0 0.601453 0.3012700000000002 0.8097469999999997 1.0000\n O O19 1.0 0.9470040000000003 0.22560400000000003 0.4810519999999998 1.0000\n O O20 1.0 0.4470040000000001 0.7743960000000003 0.518948 1.0000\n O O21 1.0 0.052996 0.7743960000000003 0.518948 1.0000\n O O22 1.0 0.552996 0.22560400000000003 0.4810519999999998 1.0000\n O O23 1.0 0.99554 0.8608460000000007 0.822378 1.0000\n O O24 1.0 0.4955400000000001 0.13915400000000008 0.17762199999999992 1.0000\n O O25 1.0 0.004460000000000001 0.13915400000000008 0.17762199999999992 1.0000\n O O26 1.0 0.50446 0.8608460000000007 0.822378 1.0000\n Nb Nb1 1.0 0.25 0.2491404400000001 0.7591381599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a05b954-2584-4b30-b05f-276a6a005e13", "mp_id": "mp-755976", "action_prompt": "Insert a Sm atom in the line between atoms at indices 0 and 16, and the inserted atom must be 2.31 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2MnV4FeO12\n_chemical_formula_sum \"Li2 Mn1 V4 Fe1 O12\"\n_cell_length_a 6.99287548\n_cell_length_b 6.99287548\n_cell_length_c 5.82796424\n_cell_angle_alpha 74.53045529\n_cell_angle_beta 74.53045529\n_cell_angle_gamma 83.17459747\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7566309999999997 0.243369 0.0 1.0000\n Li Li2 1.0 0.24541099999999996 0.7545890000000002 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.08801699999999997 0.911983 0.0 1.0000\n V V1 1.0 0.8096319999999996 0.605395 0.518859 1.0000\n V V2 1.0 0.6096369999999997 0.794699 0.022428 1.0000\n V V3 1.0 0.394605 0.190368 0.48114100000000004 1.0000\n V V4 1.0 0.20530099999999998 0.39036300000000007 0.977572 1.0000\n Fe Fe1 1.0 0.914882 0.08511800000000001 0.49999999999999994 1.0000\n O O1 1.0 0.981315 0.799946 0.401645 1.0000\n O O2 1.0 0.891113 0.35856299999999997 0.591773 1.0000\n O O3 1.0 0.7871739999999999 0.9759540000000001 0.907542 1.0000\n O O4 1.0 0.634696 0.649158 0.310717 1.0000\n O O5 1.0 0.641437 0.108887 0.408227 1.0000\n O O6 1.0 0.6384709999999999 0.64422 0.815281 1.0000\n O O7 1.0 0.350842 0.3653039999999999 0.689283 1.0000\n O O8 1.0 0.37307 0.9021139999999999 0.075063 1.0000\n O O9 1.0 0.3557800000000001 0.361529 0.18471899999999997 1.0000\n O O10 1.0 0.20005400000000004 0.018685000000000007 0.598355 1.0000\n O O11 1.0 0.09788599999999999 0.62693 0.924937 1.0000\n O O12 1.0 0.024045999999999998 0.212826 0.09245800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2MnV4FeO12Sm\n_chemical_formula_sum \"Li2 Mn1 V4 Fe1 O12 Sm1\"\n_cell_length_a 6.99287548\n_cell_length_b 6.99287548\n_cell_length_c 5.82796424\n_cell_angle_alpha 74.53045529\n_cell_angle_beta 74.53045529\n_cell_angle_gamma 83.17459747\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7566309999999997 0.243369 0.0 1.0000\n Li Li2 1.0 0.24541099999999996 0.7545890000000002 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.08801699999999997 0.911983 0.0 1.0000\n V V1 1.0 0.8096319999999996 0.605395 0.518859 1.0000\n V V2 1.0 0.6096369999999997 0.794699 0.022428 1.0000\n V V3 1.0 0.394605 0.190368 0.48114100000000004 1.0000\n V V4 1.0 0.20530099999999998 0.39036300000000007 0.977572 1.0000\n Fe Fe1 1.0 0.914882 0.08511800000000001 0.49999999999999994 1.0000\n O O1 1.0 0.981315 0.799946 0.401645 1.0000\n O O2 1.0 0.891113 0.35856299999999997 0.591773 1.0000\n O O3 1.0 0.7871739999999999 0.9759540000000001 0.907542 1.0000\n O O4 1.0 0.634696 0.649158 0.310717 1.0000\n O O5 1.0 0.641437 0.108887 0.408227 1.0000\n O O6 1.0 0.6384709999999999 0.64422 0.815281 1.0000\n O O7 1.0 0.350842 0.3653039999999999 0.689283 1.0000\n O O8 1.0 0.37307 0.9021139999999999 0.075063 1.0000\n O O9 1.0 0.3557800000000001 0.361529 0.18471899999999997 1.0000\n O O10 1.0 0.20005400000000004 0.018685000000000007 0.598355 1.0000\n O O11 1.0 0.09788599999999999 0.62693 0.924937 1.0000\n O O12 1.0 0.024045999999999998 0.212826 0.09245800000000001 1.0000\n Sm Sm1 1.0 0.42913573300000013 0.3399057199999999 0.15091542299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c098be64-fb0e-47e6-8e1b-195e9cb17b16", "mp_id": "mp-1522056", "action_prompt": "Insert a Lr atom in the line between atoms at indices 6 and 7, and the inserted atom must be 2.59 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaEuTiSnO6\n_chemical_formula_sum \"Ca1 Eu1 Ti1 Sn1 O6\"\n_cell_length_a 5.661041\n_cell_length_b 5.661041\n_cell_length_c 5.661041\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.75 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7443359800000002 0.25566402 0.25566402 1.0000\n O O2 1.0 0.25566402 0.74433598 0.7443359800000001 1.0000\n O O3 1.0 0.7443359800000002 0.25566401999999994 0.7443359800000001 1.0000\n O O4 1.0 0.25566402 0.74433598 0.25566402 1.0000\n O O5 1.0 0.7443359800000002 0.74433598 0.25566402 1.0000\n O O6 1.0 0.25566402000000027 0.25566401999999994 0.7443359800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaEuTiSnO6Lr\n_chemical_formula_sum \"Ca1 Eu1 Ti1 Sn1 O6 Lr1\"\n_cell_length_a 5.661041\n_cell_length_b 5.661041\n_cell_length_c 5.661041\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.75 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7443359800000002 0.25566402 0.25566402 1.0000\n O O2 1.0 0.25566402 0.74433598 0.7443359800000001 1.0000\n O O3 1.0 0.7443359800000002 0.25566401999999994 0.7443359800000001 1.0000\n O O4 1.0 0.25566402 0.74433598 0.25566402 1.0000\n O O5 1.0 0.7443359800000002 0.74433598 0.25566402 1.0000\n O O6 1.0 0.25566402000000027 0.25566401999999994 0.7443359800000001 1.0000\n Lr Lr1 1.0 0.42132381444000017 0.5786761855599999 0.42132381444000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e42bc667-1ee7-4482-9444-4fe46efefb3e", "mp_id": "mp-1100614", "action_prompt": "Insert a Fl atom in the line between atoms at indices 4 and 0, and the inserted atom must be 14.82 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 19.31409866\n_cell_length_b 19.31409866\n_cell_length_c 5.18226634\n_cell_angle_alpha 88.41600811\n_cell_angle_beta 88.41600811\n_cell_angle_gamma 8.55319050000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4372699999999998 0.43727 0.18466 1.0000\n Li Li2 1.0 0.3081589999999999 0.308159 0.57534 1.0000\n Li Li3 1.0 0.18980299999999997 0.18980300000000006 0.9318229999999998 1.0000\n Li Li4 1.0 0.06343800000000001 0.063438 0.312072 1.0000\n Li Li5 1.0 0.9377009999999998 0.937701 0.690486 1.0000\n Li Li6 1.0 0.8090129999999999 0.8090130000000001 0.072885 1.0000\n Li Li7 1.0 0.6898899999999999 0.68989 0.425203 1.0000\n Li Li8 1.0 0.5644559999999997 0.564456 0.813134 1.0000\n Li Li9 1.0 0.7495489999999997 0.749549 0.750324 1.0000\n Mn Mn1 1.0 0.0004409999999999999 0.0004409999999999998 0.999484 1.0000\n Mn Mn2 1.0 0.8746809999999998 0.874681 0.378318 1.0000\n Co Co1 1.0 0.62541 0.62541 0.122452 1.0000\n Co Co2 1.0 0.500297 0.500297 0.499317 1.0000\n Co Co3 1.0 0.374152 0.374152 0.877966 1.0000\n Co Co4 1.0 0.24968499999999993 0.249685 0.24951 1.0000\n Co Co5 1.0 0.12596799999999997 0.12596800000000002 0.622271 1.0000\n O O1 1.0 0.47143899999999983 0.471439 0.865668 1.0000\n O O2 1.0 0.34688899999999995 0.346889 0.230999 1.0000\n O O3 1.0 0.22300799999999996 0.223008 0.539537 1.0000\n O O4 1.0 0.096006 0.096006 0.9718249999999999 1.0000\n O O5 1.0 0.9720689999999987 0.9720690000000002 0.36870699999999995 1.0000\n O O6 1.0 0.844747 0.844747 0.737953 1.0000\n O O7 1.0 0.7225239999999999 0.7225240000000002 0.10901899999999999 1.0000\n O O8 1.0 0.595747 0.595747 0.47246299999999997 1.0000\n O O9 1.0 0.40331100000000003 0.403311 0.521538 1.0000\n O O10 1.0 0.2768 0.27680000000000005 0.956407 1.0000\n O O11 1.0 0.15359599999999998 0.153596 0.272207 1.0000\n O O12 1.0 0.027933999999999994 0.027934000000000007 0.63111 1.0000\n O O13 1.0 0.9044559999999998 0.9044560000000001 0.014820999999999999 1.0000\n O O14 1.0 0.7772959999999999 0.777296 0.389813 1.0000\n O O15 1.0 0.655383 0.655383 0.777849 1.0000\n O O16 1.0 0.52888 0.52888 0.134841 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Fl\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Fl1\"\n_cell_length_a 19.31409866\n_cell_length_b 19.31409866\n_cell_length_c 5.18226634\n_cell_angle_alpha 88.41600811\n_cell_angle_beta 88.41600811\n_cell_angle_gamma 8.55319050000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4372699999999998 0.43727 0.18466 1.0000\n Li Li2 1.0 0.3081589999999999 0.308159 0.57534 1.0000\n Li Li3 1.0 0.18980299999999997 0.18980300000000006 0.9318229999999998 1.0000\n Li Li4 1.0 0.06343800000000001 0.063438 0.312072 1.0000\n Li Li5 1.0 0.9377009999999998 0.937701 0.690486 1.0000\n Li Li6 1.0 0.8090129999999999 0.8090130000000001 0.072885 1.0000\n Li Li7 1.0 0.6898899999999999 0.68989 0.425203 1.0000\n Li Li8 1.0 0.5644559999999997 0.564456 0.813134 1.0000\n Li Li9 1.0 0.7495489999999997 0.749549 0.750324 1.0000\n Mn Mn1 1.0 0.0004409999999999999 0.0004409999999999998 0.999484 1.0000\n Mn Mn2 1.0 0.8746809999999998 0.874681 0.378318 1.0000\n Co Co1 1.0 0.62541 0.62541 0.122452 1.0000\n Co Co2 1.0 0.500297 0.500297 0.499317 1.0000\n Co Co3 1.0 0.374152 0.374152 0.877966 1.0000\n Co Co4 1.0 0.24968499999999993 0.249685 0.24951 1.0000\n Co Co5 1.0 0.12596799999999997 0.12596800000000002 0.622271 1.0000\n O O1 1.0 0.47143899999999983 0.471439 0.865668 1.0000\n O O2 1.0 0.34688899999999995 0.346889 0.230999 1.0000\n O O3 1.0 0.22300799999999996 0.223008 0.539537 1.0000\n O O4 1.0 0.096006 0.096006 0.9718249999999999 1.0000\n O O5 1.0 0.9720689999999987 0.9720690000000002 0.36870699999999995 1.0000\n O O6 1.0 0.844747 0.844747 0.737953 1.0000\n O O7 1.0 0.7225239999999999 0.7225240000000002 0.10901899999999999 1.0000\n O O8 1.0 0.595747 0.595747 0.47246299999999997 1.0000\n O O9 1.0 0.40331100000000003 0.403311 0.521538 1.0000\n O O10 1.0 0.2768 0.27680000000000005 0.956407 1.0000\n O O11 1.0 0.15359599999999998 0.153596 0.272207 1.0000\n O O12 1.0 0.027933999999999994 0.027934000000000007 0.63111 1.0000\n O O13 1.0 0.9044559999999998 0.9044560000000001 0.014820999999999999 1.0000\n O O14 1.0 0.7772959999999999 0.777296 0.389813 1.0000\n O O15 1.0 0.655383 0.655383 0.777849 1.0000\n O O16 1.0 0.52888 0.52888 0.134841 1.0000\n Fl Fl1 1.0 0.557873871 0.557873871 0.306564066 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae9bbaa4-128f-434f-a152-2c50effd3e67", "mp_id": "mp-1110828", "action_prompt": "Insert a Yb atom in the line between atoms at indices 9 and 5, and the inserted atom must be 0.97 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaTaF6\n_chemical_formula_sum \"K2 Na1 Ta1 F6\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaTaF6Yb\n_chemical_formula_sum \"K2 Na1 Ta1 F6 Yb1\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n Yb Yb1 1.0 0.35155270671999994 0.35155270672 0.6484472932800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e14bec12-a9fe-433c-877c-950a93c70651", "mp_id": "mp-2224725", "action_prompt": "Insert a Y atom in the line between atoms at indices 12 and 3, and the inserted atom must be 0.54 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV4O8F4\n_chemical_formula_sum \"Mg1 V4 O8 F4\"\n_cell_length_a 5.16647683\n_cell_length_b 9.2913961\n_cell_length_c 5.06689325\n_cell_angle_alpha 103.06768326999999\n_cell_angle_beta 117.59282424000001\n_cell_angle_gamma 77.03198738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12870373 0.55651721 0.84604624 1.0000\n V V1 1.0 0.0013112900000000294 0.99215375 0.99444231 1.0000\n V V2 1.0 0.70010997 0.76207429 0.24488676999999998 1.0000\n V V3 1.0 0.5356699299999998 0.50017837 0.57195174 1.0000\n V V4 1.0 0.3110307199999999 0.22507740000000004 0.75256878 1.0000\n O O1 1.0 0.39124134 0.88198647 0.21927698 1.0000\n O O2 1.0 0.80876207 0.88108543 0.03960462 1.0000\n O O3 1.0 0.26750108 0.39052162 0.56060077 1.0000\n O O4 1.0 0.72363048 0.62380244 0.49218882 1.0000\n O O5 1.0 0.21464038000000002 0.12831502 0.9354702600000001 1.0000\n O O6 1.0 0.48608466 0.62924181 0.87460999 1.0000\n O O7 1.0 0.6365721 0.13405993 0.7753009 1.0000\n O O8 1.0 0.85191945 0.39215432 0.74446035 1.0000\n F F1 1.0 0.09787002999999998 0.6289842 0.23037141000000003 1.0000\n F F2 1.0 0.045631139999999994 0.13622251 0.36929205 1.0000\n F F3 1.0 0.43392565 0.38681049 0.11688890000000002 1.0000\n F F4 1.0 0.9903959699999998 0.86887174 0.6195391 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV4O8F4Y\n_chemical_formula_sum \"Mg1 V4 O8 F4 Y1\"\n_cell_length_a 5.16647683\n_cell_length_b 9.2913961\n_cell_length_c 5.06689325\n_cell_angle_alpha 103.06768326999999\n_cell_angle_beta 117.59282424000001\n_cell_angle_gamma 77.03198738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12870373 0.55651721 0.84604624 1.0000\n V V1 1.0 0.0013112900000000294 0.99215375 0.99444231 1.0000\n V V2 1.0 0.70010997 0.76207429 0.24488676999999998 1.0000\n V V3 1.0 0.5356699299999998 0.50017837 0.57195174 1.0000\n V V4 1.0 0.3110307199999999 0.22507740000000004 0.75256878 1.0000\n O O1 1.0 0.39124134 0.88198647 0.21927698 1.0000\n O O2 1.0 0.80876207 0.88108543 0.03960462 1.0000\n O O3 1.0 0.26750108 0.39052162 0.56060077 1.0000\n O O4 1.0 0.72363048 0.62380244 0.49218882 1.0000\n O O5 1.0 0.21464038000000002 0.12831502 0.9354702600000001 1.0000\n O O6 1.0 0.48608466 0.62924181 0.87460999 1.0000\n O O7 1.0 0.6365721 0.13405993 0.7753009 1.0000\n O O8 1.0 0.85191945 0.39215432 0.74446035 1.0000\n F F1 1.0 0.09787002999999998 0.6289842 0.23037141000000003 1.0000\n F F2 1.0 0.045631139999999994 0.13622251 0.36929205 1.0000\n F F3 1.0 0.43392565 0.38681049 0.11688890000000002 1.0000\n F F4 1.0 0.9903959699999998 0.86887174 0.6195391 1.0000\n Y Y1 1.0 0.74977085504 0.42704608815 0.68874006897 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ab37113-47c2-4ad8-8c3a-b91c62e4aebc", "mp_id": "mp-1193573", "action_prompt": "Insert a Ru atom in the line between atoms at indices 8 and 7, and the inserted atom must be 4.45 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Ni18Ge8\n_chemical_formula_sum \"Eu2 Ni18 Ge8\"\n_cell_length_a 8.19732231\n_cell_length_b 8.19732231\n_cell_length_c 8.19732231\n_cell_angle_alpha 121.67561897999998\n_cell_angle_beta 121.67561897999998\n_cell_angle_gamma 87.12144573999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.0 1.0000\n Eu Eu2 1.0 0.25 0.25 0.0 1.0000\n Ni Ni1 1.0 0.067105 0.20358299999999988 0.27068800000000004 1.0000\n Ni Ni2 1.0 0.932895 0.796417 0.729312 1.0000\n Ni Ni3 1.0 0.567105 0.29641699999999993 0.863521 1.0000\n Ni Ni4 1.0 0.432895 0.703583 0.136479 1.0000\n Ni Ni5 1.0 0.796417 0.06710499999999996 0.863521 1.0000\n Ni Ni6 1.0 0.203583 0.932895 0.136479 1.0000\n Ni Ni7 1.0 0.703583 0.567105 0.27068800000000004 1.0000\n Ni Ni8 1.0 0.296417 0.432895 0.729312 1.0000\n Ni Ni9 1.0 0.44269800000000004 0.942698 0.7484020000000001 1.0000\n Ni Ni10 1.0 0.19429600000000005 0.694296 0.25159800000000004 1.0000\n Ni Ni11 1.0 0.9426980000000003 0.19429599999999997 0.49999999999999994 1.0000\n Ni Ni12 1.0 0.694296 0.4426979999999999 0.49999999999999994 1.0000\n Ni Ni13 1.0 0.557302 0.05730199999999999 0.25159800000000004 1.0000\n Ni Ni14 1.0 0.8057040000000001 0.30570400000000003 0.7484020000000001 1.0000\n Ni Ni15 1.0 0.05730199999999998 0.805704 0.49999999999999994 1.0000\n Ni Ni16 1.0 0.3057039999999999 0.557302 0.49999999999999994 1.0000\n Ni Ni17 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni18 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.05123400000000009 0.5512340000000001 0.8477260000000001 1.0000\n Ge Ge2 1.0 0.703508 0.20350800000000002 0.15227400000000002 1.0000\n Ge Ge3 1.0 0.551234 0.703508 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.20350800000000005 0.05123399999999997 0.49999999999999994 1.0000\n Ge Ge5 1.0 0.9487660000000002 0.448766 0.15227400000000002 1.0000\n Ge Ge6 1.0 0.29649200000000014 0.7964919999999996 0.8477260000000001 1.0000\n Ge Ge7 1.0 0.44876600000000016 0.2964919999999999 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.7964920000000002 0.948766 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Ni18Ge8Ru\n_chemical_formula_sum \"Eu2 Ni18 Ge8 Ru1\"\n_cell_length_a 8.19732231\n_cell_length_b 8.19732231\n_cell_length_c 8.19732231\n_cell_angle_alpha 121.67561897999998\n_cell_angle_beta 121.67561897999998\n_cell_angle_gamma 87.12144573999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.75 0.75 0.0 1.0000\n Eu Eu2 1.0 0.25 0.25 0.0 1.0000\n Ni Ni1 1.0 0.067105 0.20358299999999988 0.27068800000000004 1.0000\n Ni Ni2 1.0 0.932895 0.796417 0.729312 1.0000\n Ni Ni3 1.0 0.567105 0.29641699999999993 0.863521 1.0000\n Ni Ni4 1.0 0.432895 0.703583 0.136479 1.0000\n Ni Ni5 1.0 0.796417 0.06710499999999996 0.863521 1.0000\n Ni Ni6 1.0 0.203583 0.932895 0.136479 1.0000\n Ni Ni7 1.0 0.703583 0.567105 0.27068800000000004 1.0000\n Ni Ni8 1.0 0.296417 0.432895 0.729312 1.0000\n Ni Ni9 1.0 0.44269800000000004 0.942698 0.7484020000000001 1.0000\n Ni Ni10 1.0 0.19429600000000005 0.694296 0.25159800000000004 1.0000\n Ni Ni11 1.0 0.9426980000000003 0.19429599999999997 0.49999999999999994 1.0000\n Ni Ni12 1.0 0.694296 0.4426979999999999 0.49999999999999994 1.0000\n Ni Ni13 1.0 0.557302 0.05730199999999999 0.25159800000000004 1.0000\n Ni Ni14 1.0 0.8057040000000001 0.30570400000000003 0.7484020000000001 1.0000\n Ni Ni15 1.0 0.05730199999999998 0.805704 0.49999999999999994 1.0000\n Ni Ni16 1.0 0.3057039999999999 0.557302 0.49999999999999994 1.0000\n Ni Ni17 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni18 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.05123400000000009 0.5512340000000001 0.8477260000000001 1.0000\n Ge Ge2 1.0 0.703508 0.20350800000000002 0.15227400000000002 1.0000\n Ge Ge3 1.0 0.551234 0.703508 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.20350800000000005 0.05123399999999997 0.49999999999999994 1.0000\n Ge Ge5 1.0 0.9487660000000002 0.448766 0.15227400000000002 1.0000\n Ge Ge6 1.0 0.29649200000000014 0.7964919999999996 0.8477260000000001 1.0000\n Ge Ge7 1.0 0.44876600000000016 0.2964919999999999 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.7964920000000002 0.948766 0.49999999999999994 1.0000\n Ru Ru1 1.0 0.25358299999999995 0.896316 0.14989989999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "934556dc-2d70-4ccb-aeb0-77c8b6bf9ccd", "mp_id": "mp-1520146", "action_prompt": "Insert a Rb atom in the line between atoms at indices 2 and 0, and the inserted atom must be 2.39 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2PrTiO6\n_chemical_formula_sum \"Ba2 Pr1 Ti1 O6\"\n_cell_length_a 6.12040321\n_cell_length_b 6.120403210000001\n_cell_length_c 6.12040321\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2499999999999998 0.25 0.25 1.0000\n Ba Ba2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72881279 0.27118720999999996 0.27118721 1.0000\n O O2 1.0 0.27118721000000007 0.72881279 0.72881279 1.0000\n O O3 1.0 0.7288127900000001 0.27118721 0.72881279 1.0000\n O O4 1.0 0.27118721000000007 0.7288127899999999 0.27118721 1.0000\n O O5 1.0 0.72881279 0.7288127899999999 0.27118721 1.0000\n O O6 1.0 0.27118721 0.27118721 0.72881279 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2PrTiO6Rb\n_chemical_formula_sum \"Ba2 Pr1 Ti1 O6 Rb1\"\n_cell_length_a 6.12040321\n_cell_length_b 6.120403210000001\n_cell_length_c 6.12040321\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2499999999999998 0.25 0.25 1.0000\n Ba Ba2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72881279 0.27118720999999996 0.27118721 1.0000\n O O2 1.0 0.27118721000000007 0.72881279 0.72881279 1.0000\n O O3 1.0 0.7288127900000001 0.27118721 0.72881279 1.0000\n O O4 1.0 0.27118721000000007 0.7288127899999999 0.27118721 1.0000\n O O5 1.0 0.72881279 0.7288127899999999 0.27118721 1.0000\n O O6 1.0 0.27118721 0.27118721 0.72881279 1.0000\n Rb Rb1 1.0 0.15924999999999992 0.15925 0.15925 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adec69dc-17c5-405d-891f-49ae13bf286c", "mp_id": "mp-8762", "action_prompt": "Insert a Nh atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.29 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8S8O4\n_chemical_formula_sum \"Er8 S8 O4\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8S8O4Nh\n_chemical_formula_sum \"Er8 S8 O4 Nh1\"\n_cell_length_a 6.79738802\n_cell_length_b 6.78756073\n_cell_length_c 8.18333571\n_cell_angle_alpha 80.45408257\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.05303049 0.2501219700000002 0.8608509699999997 1.0000\n Er Er2 1.0 0.55303049 0.24987803000000003 0.13914903 1.0000\n Er Er3 1.0 0.9469695099999996 0.7498780300000002 0.13914903 1.0000\n Er Er4 1.0 0.4469695099999999 0.7501219700000005 0.8608509699999997 1.0000\n Er Er5 1.0 0.14525385 0.3235697 0.42489249 1.0000\n Er Er6 1.0 0.6452538499999999 0.17643030000000012 0.57510751 1.0000\n Er Er7 1.0 0.85474615 0.6764303 0.57510751 1.0000\n Er Er8 1.0 0.3547461499999998 0.8235697000000001 0.42489249 1.0000\n S S1 1.0 0.7772435499999997 0.53077539 0.92429343 1.0000\n S S2 1.0 0.27724354999999995 0.9692246100000002 0.07570656999999996 1.0000\n S S3 1.0 0.22275645 0.46922461 0.07570656999999996 1.0000\n S S4 1.0 0.72275645 0.030775390000000007 0.92429343 1.0000\n S S5 1.0 0.86778604 0.07889493000000007 0.3191027499999998 1.0000\n S S6 1.0 0.36778603999999987 0.42110507 0.68089725 1.0000\n S S7 1.0 0.13221395999999996 0.9211050700000001 0.68089725 1.0000\n S S8 1.0 0.6322139599999999 0.5788949300000001 0.3191027499999998 1.0000\n O O1 1.0 0.58712697 0.85019016 0.61644935 1.0000\n O O2 1.0 0.08712697 0.64980984 0.38355065 1.0000\n O O3 1.0 0.41287303 0.14980983999999997 0.38355065 1.0000\n O O4 1.0 0.9128730299999996 0.35019016 0.61644935 1.0000\n Nh Nh1 1.0 0.28918000221999995 0.44718586068 0.35288390144000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d495275b-3fe8-4dc4-bd1b-888d91eca2cc", "mp_id": "mp-1044413", "action_prompt": "Insert a Db atom in the line between atoms at indices 15 and 0, and the inserted atom must be 2.09 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn4Fe4Bi4O20\n_chemical_formula_sum \"Zn4 Fe4 Bi4 O20\"\n_cell_length_a 10.499317\n_cell_length_b 5.349085\n_cell_length_c 8.526569\n_cell_angle_alpha 71.10196895\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.09946900000000002 0.527747 0.837274 1.0000\n Zn Zn2 1.0 0.900531 0.472253 0.162726 1.0000\n Zn Zn3 1.0 0.599469 0.47225300000000003 0.662726 1.0000\n Zn Zn4 1.0 0.4005310000000001 0.527747 0.337274 1.0000\n Fe Fe1 1.0 0.387558 0.134837 0.058468 1.0000\n Fe Fe2 1.0 0.612442 0.8651629999999999 0.941532 1.0000\n Fe Fe3 1.0 0.887558 0.8651630000000001 0.4415319999999998 1.0000\n Fe Fe4 1.0 0.112442 0.1348370000000002 0.5584679999999996 1.0000\n Bi Bi1 1.0 0.8967040000000001 0.03601500000000002 0.842687 1.0000\n Bi Bi2 1.0 0.103296 0.963985 0.15731299999999993 1.0000\n Bi Bi3 1.0 0.603296 0.0360150000000001 0.34268699999999985 1.0000\n Bi Bi4 1.0 0.396704 0.963985 0.657313 1.0000\n O O1 1.0 0.953321 0.869087 0.653877 1.0000\n O O2 1.0 0.028567 0.324378 0.690486 1.0000\n O O3 1.0 0.7908260000000001 0.18247500000000005 0.3044979999999998 1.0000\n O O4 1.0 0.456473 0.76189 0.48384599999999983 1.0000\n O O5 1.0 0.719043 0.716294 0.49677000000000004 1.0000\n O O6 1.0 0.7809570000000001 0.7162939999999999 0.99677 1.0000\n O O7 1.0 0.471433 0.324378 0.190486 1.0000\n O O8 1.0 0.528567 0.6756220000000001 0.8095139999999996 1.0000\n O O9 1.0 0.543527 0.23810999999999974 0.516154 1.0000\n O O10 1.0 0.453321 0.13091300000000017 0.8461229999999996 1.0000\n O O11 1.0 0.280957 0.28370600000000007 0.50323 1.0000\n O O12 1.0 0.046679 0.1309130000000001 0.34612299999999985 1.0000\n O O13 1.0 0.546679 0.869087 0.153877 1.0000\n O O14 1.0 0.219043 0.283706 0.0032299999999999985 1.0000\n O O15 1.0 0.956473 0.23810999999999996 0.016154 1.0000\n O O16 1.0 0.043527 0.76189 0.983846 1.0000\n O O17 1.0 0.209174 0.8175249999999998 0.695502 1.0000\n O O18 1.0 0.9714330000000001 0.6756220000000001 0.30951399999999984 1.0000\n O O19 1.0 0.290826 0.8175249999999998 0.19550199999999993 1.0000\n O O20 1.0 0.709174 0.18247500000000003 0.804498 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn4Fe4Bi4O20Db\n_chemical_formula_sum \"Zn4 Fe4 Bi4 O20 Db1\"\n_cell_length_a 10.499317\n_cell_length_b 5.349085\n_cell_length_c 8.526569\n_cell_angle_alpha 71.10196895\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.09946900000000002 0.527747 0.837274 1.0000\n Zn Zn2 1.0 0.900531 0.472253 0.162726 1.0000\n Zn Zn3 1.0 0.599469 0.47225300000000003 0.662726 1.0000\n Zn Zn4 1.0 0.4005310000000001 0.527747 0.337274 1.0000\n Fe Fe1 1.0 0.387558 0.134837 0.058468 1.0000\n Fe Fe2 1.0 0.612442 0.8651629999999999 0.941532 1.0000\n Fe Fe3 1.0 0.887558 0.8651630000000001 0.4415319999999998 1.0000\n Fe Fe4 1.0 0.112442 0.1348370000000002 0.5584679999999996 1.0000\n Bi Bi1 1.0 0.8967040000000001 0.03601500000000002 0.842687 1.0000\n Bi Bi2 1.0 0.103296 0.963985 0.15731299999999993 1.0000\n Bi Bi3 1.0 0.603296 0.0360150000000001 0.34268699999999985 1.0000\n Bi Bi4 1.0 0.396704 0.963985 0.657313 1.0000\n O O1 1.0 0.953321 0.869087 0.653877 1.0000\n O O2 1.0 0.028567 0.324378 0.690486 1.0000\n O O3 1.0 0.7908260000000001 0.18247500000000005 0.3044979999999998 1.0000\n O O4 1.0 0.456473 0.76189 0.48384599999999983 1.0000\n O O5 1.0 0.719043 0.716294 0.49677000000000004 1.0000\n O O6 1.0 0.7809570000000001 0.7162939999999999 0.99677 1.0000\n O O7 1.0 0.471433 0.324378 0.190486 1.0000\n O O8 1.0 0.528567 0.6756220000000001 0.8095139999999996 1.0000\n O O9 1.0 0.543527 0.23810999999999974 0.516154 1.0000\n O O10 1.0 0.453321 0.13091300000000017 0.8461229999999996 1.0000\n O O11 1.0 0.280957 0.28370600000000007 0.50323 1.0000\n O O12 1.0 0.046679 0.1309130000000001 0.34612299999999985 1.0000\n O O13 1.0 0.546679 0.869087 0.153877 1.0000\n O O14 1.0 0.219043 0.283706 0.0032299999999999985 1.0000\n O O15 1.0 0.956473 0.23810999999999996 0.016154 1.0000\n O O16 1.0 0.043527 0.76189 0.983846 1.0000\n O O17 1.0 0.209174 0.8175249999999998 0.695502 1.0000\n O O18 1.0 0.9714330000000001 0.6756220000000001 0.30951399999999984 1.0000\n O O19 1.0 0.290826 0.8175249999999998 0.19550199999999993 1.0000\n O O20 1.0 0.709174 0.18247500000000003 0.804498 1.0000\n Db Db1 1.0 0.298320228 0.6581646509999999 0.6404146039999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9ed6c46-d1a0-4226-801e-28b6b1755e35", "mp_id": "mp-568693", "action_prompt": "Insert a Bh atom in the line between atoms at indices 22 and 2, and the inserted atom must be 3.78 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Al18Ni6\n_chemical_formula_sum \"Gd2 Al18 Ni6\"\n_cell_length_a 10.01121256\n_cell_length_b 10.01121256\n_cell_length_c 10.01121108\n_cell_angle_alpha 42.44124238\n_cell_angle_beta 42.44124238\n_cell_angle_gamma 42.44124581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.16685697999999996 0.16685697999999996 0.16685698000000002 1.0000\n Gd Gd2 1.0 0.8331430199999996 0.8331430200000004 0.83314302 1.0000\n Al Al1 1.0 0.05185632999999999 0.05185633 0.051856330000000006 1.0000\n Al Al2 1.0 0.7075529399999998 0.5000000000000002 0.29244706 1.0000\n Al Al3 1.0 0.6658719999999999 0.33412800000000015 0.0 1.0000\n Al Al4 1.0 0.10303462999999972 0.43188918000000015 0.7608538900000001 1.0000\n Al Al5 1.0 0.4318891799999999 0.7608538900000001 0.10303463 1.0000\n Al Al6 1.0 0.38680285 0.38680285 0.38680285 1.0000\n Al Al7 1.0 0.334128 0.0 0.665872 1.0000\n Al Al8 1.0 0.61319715 0.6131971500000001 0.61319715 1.0000\n Al Al9 1.0 0.23914611 0.56811082 0.89696537 1.0000\n Al Al10 1.0 0.5681108199999998 0.8969653700000003 0.23914611 1.0000\n Al Al11 1.0 0.5 0.2924470599999999 0.7075529400000001 1.0000\n Al Al12 1.0 0.7608538899999998 0.10303463 0.43188918000000004 1.0000\n Al Al13 1.0 0.9481436699999998 0.94814367 0.94814367 1.0000\n Al Al14 1.0 0.29244705999999987 0.7075529400000004 0.49999999999999994 1.0000\n Al Al15 1.0 8.871836596985862e-17 0.6658720000000001 0.334128 1.0000\n Al Al16 1.0 0.7181248300000003 0.71812483 0.71812483 1.0000\n Al Al17 1.0 0.28187516999999995 0.28187517 0.28187517 1.0000\n Al Al18 1.0 0.8969653699999998 0.23914611000000013 0.56811082 1.0000\n Ni Ni1 1.0 0.24258072000000028 0.92152772 0.58202831 1.0000\n Ni Ni2 1.0 0.9215277199999996 0.5820283100000003 0.24258072000000003 1.0000\n Ni Ni3 1.0 0.7574192800000003 0.41797169 0.07847228 1.0000\n Ni Ni4 1.0 0.07847227999999967 0.7574192800000004 0.41797169 1.0000\n Ni Ni5 1.0 0.41797169 0.07847228000000003 0.75741928 1.0000\n Ni Ni6 1.0 0.5820283100000001 0.24258072000000003 0.92152772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Al18Ni6Bh\n_chemical_formula_sum \"Gd2 Al18 Ni6 Bh1\"\n_cell_length_a 10.01121256\n_cell_length_b 10.01121256\n_cell_length_c 10.01121108\n_cell_angle_alpha 42.44124238\n_cell_angle_beta 42.44124238\n_cell_angle_gamma 42.44124581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.16685697999999996 0.16685697999999996 0.16685698000000002 1.0000\n Gd Gd2 1.0 0.8331430199999996 0.8331430200000004 0.83314302 1.0000\n Al Al1 1.0 0.05185632999999999 0.05185633 0.051856330000000006 1.0000\n Al Al2 1.0 0.7075529399999998 0.5000000000000002 0.29244706 1.0000\n Al Al3 1.0 0.6658719999999999 0.33412800000000015 0.0 1.0000\n Al Al4 1.0 0.10303462999999972 0.43188918000000015 0.7608538900000001 1.0000\n Al Al5 1.0 0.4318891799999999 0.7608538900000001 0.10303463 1.0000\n Al Al6 1.0 0.38680285 0.38680285 0.38680285 1.0000\n Al Al7 1.0 0.334128 0.0 0.665872 1.0000\n Al Al8 1.0 0.61319715 0.6131971500000001 0.61319715 1.0000\n Al Al9 1.0 0.23914611 0.56811082 0.89696537 1.0000\n Al Al10 1.0 0.5681108199999998 0.8969653700000003 0.23914611 1.0000\n Al Al11 1.0 0.5 0.2924470599999999 0.7075529400000001 1.0000\n Al Al12 1.0 0.7608538899999998 0.10303463 0.43188918000000004 1.0000\n Al Al13 1.0 0.9481436699999998 0.94814367 0.94814367 1.0000\n Al Al14 1.0 0.29244705999999987 0.7075529400000004 0.49999999999999994 1.0000\n Al Al15 1.0 8.871836596985862e-17 0.6658720000000001 0.334128 1.0000\n Al Al16 1.0 0.7181248300000003 0.71812483 0.71812483 1.0000\n Al Al17 1.0 0.28187516999999995 0.28187517 0.28187517 1.0000\n Al Al18 1.0 0.8969653699999998 0.23914611000000013 0.56811082 1.0000\n Ni Ni1 1.0 0.24258072000000028 0.92152772 0.58202831 1.0000\n Ni Ni2 1.0 0.9215277199999996 0.5820283100000003 0.24258072000000003 1.0000\n Ni Ni3 1.0 0.7574192800000003 0.41797169 0.07847228 1.0000\n Ni Ni4 1.0 0.07847227999999967 0.7574192800000004 0.41797169 1.0000\n Ni Ni5 1.0 0.41797169 0.07847228000000003 0.75741928 1.0000\n Ni Ni6 1.0 0.5820283100000001 0.24258072000000003 0.92152772 1.0000\n Bh Bh1 1.0 0.49847767735 0.28360735288000005 0.06870422635000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d660a5cc-7f00-4539-b31e-aa829e6a54a3", "mp_id": "mp-557871", "action_prompt": "Insert a Mn atom in the line between atoms at indices 10 and 11, and the inserted atom must be 0.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2As2Pb2O8\n_chemical_formula_sum \"Cu2 As2 Pb2 O8\"\n_cell_length_a 4.940538\n_cell_length_b 5.93944518\n_cell_length_c 8.11102464\n_cell_angle_alpha 78.38046383999999\n_cell_angle_beta 75.35588946\n_cell_angle_gamma 84.33663671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.373248 0.808456 0.994396 1.0000\n Cu Cu2 1.0 0.626752 0.191544 0.005604 1.0000\n As As1 1.0 0.5764479999999998 0.799124 0.312459 1.0000\n As As2 1.0 0.42355200000000004 0.20087600000000003 0.687541 1.0000\n Pb Pb1 1.0 0.06324900000000001 0.2896609999999999 0.323213 1.0000\n Pb Pb2 1.0 0.936751 0.710339 0.676787 1.0000\n O O1 1.0 0.768853 0.03316800000000001 0.189434 1.0000\n O O2 1.0 0.23114699999999996 0.966832 0.810566 1.0000\n O O3 1.0 0.22459700000000002 0.374327 0.562314 1.0000\n O O4 1.0 0.49353 0.36928599999999995 0.82387 1.0000\n O O5 1.0 0.729047 0.09284499999999998 0.565246 1.0000\n O O6 1.0 0.270953 0.9071549999999998 0.434754 1.0000\n O O7 1.0 0.775403 0.625673 0.437686 1.0000\n O O8 1.0 0.5064699999999999 0.6307139999999999 0.17613 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2As2Pb2O8Mn\n_chemical_formula_sum \"Cu2 As2 Pb2 O8 Mn1\"\n_cell_length_a 4.940538\n_cell_length_b 5.93944518\n_cell_length_c 8.11102464\n_cell_angle_alpha 78.38046383999999\n_cell_angle_beta 75.35588946\n_cell_angle_gamma 84.33663671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.373248 0.808456 0.994396 1.0000\n Cu Cu2 1.0 0.626752 0.191544 0.005604 1.0000\n As As1 1.0 0.5764479999999998 0.799124 0.312459 1.0000\n As As2 1.0 0.42355200000000004 0.20087600000000003 0.687541 1.0000\n Pb Pb1 1.0 0.06324900000000001 0.2896609999999999 0.323213 1.0000\n Pb Pb2 1.0 0.936751 0.710339 0.676787 1.0000\n O O1 1.0 0.768853 0.03316800000000001 0.189434 1.0000\n O O2 1.0 0.23114699999999996 0.966832 0.810566 1.0000\n O O3 1.0 0.22459700000000002 0.374327 0.562314 1.0000\n O O4 1.0 0.49353 0.36928599999999995 0.82387 1.0000\n O O5 1.0 0.729047 0.09284499999999998 0.565246 1.0000\n O O6 1.0 0.270953 0.9071549999999998 0.434754 1.0000\n O O7 1.0 0.775403 0.625673 0.437686 1.0000\n O O8 1.0 0.5064699999999999 0.6307139999999999 0.17613 1.0000\n Mn Mn1 1.0 0.641551046 0.2483782099999999 0.5403220280000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc91ae7c-ca71-43e1-ae98-a780bb6b594e", "mp_id": "mp-1247260", "action_prompt": "Insert a Os atom in the line between atoms at indices 35 and 1, and the inserted atom must be 2.71 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga16Te12N8\n_chemical_formula_sum \"Ga16 Te12 N8\"\n_cell_length_a 6.373513\n_cell_length_b 11.340364\n_cell_length_c 11.995175\n_cell_angle_alpha 90.00001488\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.5675140000000001 0.25 0.882578 1.0000\n Ga Ga2 1.0 0.067515 0.25 0.617422 1.0000\n Ga Ga3 1.0 0.43248600000000004 0.75 0.11742200000000001 1.0000\n Ga Ga4 1.0 0.9324850000000001 0.75 0.382578 1.0000\n Ga Ga5 1.0 0.9437060000000003 0.25 0.383667 1.0000\n Ga Ga6 1.0 0.4437060000000001 0.25 0.116333 1.0000\n Ga Ga7 1.0 0.056294 0.75 0.616333 1.0000\n Ga Ga8 1.0 0.556294 0.75 0.883667 1.0000\n Ga Ga9 1.0 0.7140280000000001 0.500014 0.009418 1.0000\n Ga Ga10 1.0 0.21402800000000008 0.999986 0.490582 1.0000\n Ga Ga11 1.0 0.285971 1.4000000000000001e-05 0.990582 1.0000\n Ga Ga12 1.0 0.7859710000000002 0.49998600000000004 0.509418 1.0000\n Ga Ga13 1.0 0.285972 0.49998600000000004 0.990582 1.0000\n Ga Ga14 1.0 0.785972 1.4000000000000001e-05 0.509418 1.0000\n Ga Ga15 1.0 0.7140290000000001 0.999986 0.009418 1.0000\n Ga Ga16 1.0 0.21402900000000005 0.500014 0.490582 1.0000\n Te Te1 1.0 0.016502 0.25 0.157863 1.0000\n Te Te2 1.0 0.516502 0.25 0.342137 1.0000\n Te Te3 1.0 0.9834980000000002 0.75 0.842137 1.0000\n Te Te4 1.0 0.48349800000000004 0.75 0.657863 1.0000\n Te Te5 1.0 0.513626 0.521965 0.335843 1.0000\n Te Te6 1.0 0.013626000000000003 0.978035 0.164157 1.0000\n Te Te7 1.0 0.4863740000000001 0.021965000000000002 0.664157 1.0000\n Te Te8 1.0 0.986374 0.47803500000000004 0.8358429999999999 1.0000\n Te Te9 1.0 0.4863740000000001 0.47803500000000004 0.664157 1.0000\n Te Te10 1.0 0.986374 0.021965000000000002 0.8358429999999999 1.0000\n Te Te11 1.0 0.513626 0.978035 0.335843 1.0000\n Te Te12 1.0 0.013626000000000003 0.521965 0.164157 1.0000\n N N1 1.0 0.501927 0.6230250000000002 0.985331 1.0000\n N N2 1.0 0.001927 0.876975 0.514669 1.0000\n N N3 1.0 0.49807300000000015 0.123025 0.014669000000000001 1.0000\n N N4 1.0 0.9980730000000001 0.376975 0.48533099999999996 1.0000\n N N5 1.0 0.49807300000000015 0.376975 0.014669000000000001 1.0000\n N N6 1.0 0.9980730000000001 0.123025 0.48533099999999996 1.0000\n N N7 1.0 0.501927 0.876975 0.985331 1.0000\n N N8 1.0 0.001927 0.6230250000000002 0.514669 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga16Te12N8Os\n_chemical_formula_sum \"Ga16 Te12 N8 Os1\"\n_cell_length_a 6.373513\n_cell_length_b 11.340364\n_cell_length_c 11.995175\n_cell_angle_alpha 90.00001488\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.5675140000000001 0.25 0.882578 1.0000\n Ga Ga2 1.0 0.067515 0.25 0.617422 1.0000\n Ga Ga3 1.0 0.43248600000000004 0.75 0.11742200000000001 1.0000\n Ga Ga4 1.0 0.9324850000000001 0.75 0.382578 1.0000\n Ga Ga5 1.0 0.9437060000000003 0.25 0.383667 1.0000\n Ga Ga6 1.0 0.4437060000000001 0.25 0.116333 1.0000\n Ga Ga7 1.0 0.056294 0.75 0.616333 1.0000\n Ga Ga8 1.0 0.556294 0.75 0.883667 1.0000\n Ga Ga9 1.0 0.7140280000000001 0.500014 0.009418 1.0000\n Ga Ga10 1.0 0.21402800000000008 0.999986 0.490582 1.0000\n Ga Ga11 1.0 0.285971 1.4000000000000001e-05 0.990582 1.0000\n Ga Ga12 1.0 0.7859710000000002 0.49998600000000004 0.509418 1.0000\n Ga Ga13 1.0 0.285972 0.49998600000000004 0.990582 1.0000\n Ga Ga14 1.0 0.785972 1.4000000000000001e-05 0.509418 1.0000\n Ga Ga15 1.0 0.7140290000000001 0.999986 0.009418 1.0000\n Ga Ga16 1.0 0.21402900000000005 0.500014 0.490582 1.0000\n Te Te1 1.0 0.016502 0.25 0.157863 1.0000\n Te Te2 1.0 0.516502 0.25 0.342137 1.0000\n Te Te3 1.0 0.9834980000000002 0.75 0.842137 1.0000\n Te Te4 1.0 0.48349800000000004 0.75 0.657863 1.0000\n Te Te5 1.0 0.513626 0.521965 0.335843 1.0000\n Te Te6 1.0 0.013626000000000003 0.978035 0.164157 1.0000\n Te Te7 1.0 0.4863740000000001 0.021965000000000002 0.664157 1.0000\n Te Te8 1.0 0.986374 0.47803500000000004 0.8358429999999999 1.0000\n Te Te9 1.0 0.4863740000000001 0.47803500000000004 0.664157 1.0000\n Te Te10 1.0 0.986374 0.021965000000000002 0.8358429999999999 1.0000\n Te Te11 1.0 0.513626 0.978035 0.335843 1.0000\n Te Te12 1.0 0.013626000000000003 0.521965 0.164157 1.0000\n N N1 1.0 0.501927 0.6230250000000002 0.985331 1.0000\n N N2 1.0 0.001927 0.876975 0.514669 1.0000\n N N3 1.0 0.49807300000000015 0.123025 0.014669000000000001 1.0000\n N N4 1.0 0.9980730000000001 0.376975 0.48533099999999996 1.0000\n N N5 1.0 0.49807300000000015 0.376975 0.014669000000000001 1.0000\n N N6 1.0 0.9980730000000001 0.123025 0.48533099999999996 1.0000\n N N7 1.0 0.501927 0.876975 0.985331 1.0000\n N N8 1.0 0.001927 0.6230250000000002 0.514669 1.0000\n Os Os1 1.0 0.042066856000000014 0.39473370000000013 0.577553836 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6797b7b6-6841-438a-b05c-4860dc718dc1", "mp_id": "mp-17446", "action_prompt": "Insert a W atom in the line between atoms at indices 4 and 18, and the inserted atom must be 7.14 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Pt4F28\n_chemical_formula_sum \"Pr4 Pt4 F28\"\n_cell_length_a 5.55250346\n_cell_length_b 9.16738669\n_cell_length_c 12.29216205\n_cell_angle_alpha 61.48286727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76171223 0.81103812 0.76382378 1.0000\n Pr Pr2 1.0 0.26171223 0.18896188000000003 0.73617622 1.0000\n Pr Pr3 1.0 0.23828777 0.18896188 0.23617622 1.0000\n Pr Pr4 1.0 0.7382877700000001 0.81103812 0.26382378 1.0000\n Pt Pt1 1.0 0.75562135 0.27303761 0.95779738 1.0000\n Pt Pt2 1.0 0.25562135 0.7269623899999996 0.54220262 1.0000\n Pt Pt3 1.0 0.24437865 0.7269623899999997 0.04220262 1.0000\n Pt Pt4 1.0 0.74437865 0.27303761 0.45779738 1.0000\n F F1 1.0 0.4292856500000001 0.71005637 0.91413454 1.0000\n F F2 1.0 0.9292856499999999 0.28994362999999995 0.58586546 1.0000\n F F3 1.0 0.57071435 0.28994363 0.08586546 1.0000\n F F4 1.0 0.07071435 0.71005637 0.41413454 1.0000\n F F5 1.0 0.4451537 0.28077503 0.53775208 1.0000\n F F6 1.0 0.9451536999999999 0.71922497 0.96224792 1.0000\n F F7 1.0 0.5548463 0.7192249699999999 0.46224792000000003 1.0000\n F F8 1.0 0.0548463 0.28077503 0.03775208 1.0000\n F F9 1.0 0.76337928 0.5138652099999999 0.86255881 1.0000\n F F10 1.0 0.26337928 0.48613478999999993 0.63744119 1.0000\n F F11 1.0 0.23662072 0.48613478999999993 0.13744119 1.0000\n F F12 1.0 0.7366207199999999 0.51386521 0.36255881 1.0000\n F F13 1.0 0.7588595 0.03164813 0.0492247 1.0000\n F F14 1.0 0.2588595 0.9683518700000002 0.4507753 1.0000\n F F15 1.0 0.24114050000000004 0.9683518700000002 0.9507753 1.0000\n F F16 1.0 0.7411405 0.031648129999999886 0.5492247 1.0000\n F F17 1.0 0.96100798 0.7276661999999998 0.62741113 1.0000\n F F18 1.0 0.46100798 0.27233379999999996 0.87258887 1.0000\n F F19 1.0 0.03899202 0.27233379999999985 0.37258887 1.0000\n F F20 1.0 0.53899202 0.7276661999999999 0.12741113 1.0000\n F F21 1.0 0.06416154 0.73909582 0.17320957 1.0000\n F F22 1.0 0.56416154 0.26090417999999993 0.32679043 1.0000\n F F23 1.0 0.93583846 0.26090418 0.82679043 1.0000\n F F24 1.0 0.43583846 0.73909582 0.67320957 1.0000\n F F25 1.0 0.38862410000000003 0.9612648899999999 0.22943097 1.0000\n F F26 1.0 0.8886241 0.03873510999999996 0.27056903 1.0000\n F F27 1.0 0.6113759 0.03873510999999998 0.77056903 1.0000\n F F28 1.0 0.11137589999999999 0.9612648900000001 0.72943097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Pt4F28W\n_chemical_formula_sum \"Pr4 Pt4 F28 W1\"\n_cell_length_a 5.55250346\n_cell_length_b 9.16738669\n_cell_length_c 12.29216205\n_cell_angle_alpha 61.48286727\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76171223 0.81103812 0.76382378 1.0000\n Pr Pr2 1.0 0.26171223 0.18896188000000003 0.73617622 1.0000\n Pr Pr3 1.0 0.23828777 0.18896188 0.23617622 1.0000\n Pr Pr4 1.0 0.7382877700000001 0.81103812 0.26382378 1.0000\n Pt Pt1 1.0 0.75562135 0.27303761 0.95779738 1.0000\n Pt Pt2 1.0 0.25562135 0.7269623899999996 0.54220262 1.0000\n Pt Pt3 1.0 0.24437865 0.7269623899999997 0.04220262 1.0000\n Pt Pt4 1.0 0.74437865 0.27303761 0.45779738 1.0000\n F F1 1.0 0.4292856500000001 0.71005637 0.91413454 1.0000\n F F2 1.0 0.9292856499999999 0.28994362999999995 0.58586546 1.0000\n F F3 1.0 0.57071435 0.28994363 0.08586546 1.0000\n F F4 1.0 0.07071435 0.71005637 0.41413454 1.0000\n F F5 1.0 0.4451537 0.28077503 0.53775208 1.0000\n F F6 1.0 0.9451536999999999 0.71922497 0.96224792 1.0000\n F F7 1.0 0.5548463 0.7192249699999999 0.46224792000000003 1.0000\n F F8 1.0 0.0548463 0.28077503 0.03775208 1.0000\n F F9 1.0 0.76337928 0.5138652099999999 0.86255881 1.0000\n F F10 1.0 0.26337928 0.48613478999999993 0.63744119 1.0000\n F F11 1.0 0.23662072 0.48613478999999993 0.13744119 1.0000\n F F12 1.0 0.7366207199999999 0.51386521 0.36255881 1.0000\n F F13 1.0 0.7588595 0.03164813 0.0492247 1.0000\n F F14 1.0 0.2588595 0.9683518700000002 0.4507753 1.0000\n F F15 1.0 0.24114050000000004 0.9683518700000002 0.9507753 1.0000\n F F16 1.0 0.7411405 0.031648129999999886 0.5492247 1.0000\n F F17 1.0 0.96100798 0.7276661999999998 0.62741113 1.0000\n F F18 1.0 0.46100798 0.27233379999999996 0.87258887 1.0000\n F F19 1.0 0.03899202 0.27233379999999985 0.37258887 1.0000\n F F20 1.0 0.53899202 0.7276661999999999 0.12741113 1.0000\n F F21 1.0 0.06416154 0.73909582 0.17320957 1.0000\n F F22 1.0 0.56416154 0.26090417999999993 0.32679043 1.0000\n F F23 1.0 0.93583846 0.26090418 0.82679043 1.0000\n F F24 1.0 0.43583846 0.73909582 0.67320957 1.0000\n F F25 1.0 0.38862410000000003 0.9612648899999999 0.22943097 1.0000\n F F26 1.0 0.8886241 0.03873510999999996 0.27056903 1.0000\n F F27 1.0 0.6113759 0.03873510999999998 0.77056903 1.0000\n F F28 1.0 0.11137589999999999 0.9612648900000001 0.72943097 1.0000\n W W1 1.0 0.37519388821000005 0.4292378429399999 0.35647629273000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "932df386-d801-46d5-ad39-076aeadb65b5", "mp_id": "mp-1179123", "action_prompt": "Insert a Hg atom in the line between atoms at indices 20 and 33, and the inserted atom must be 4.41 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural U12O40\n_chemical_formula_sum \"U12 O40\"\n_cell_length_a 20.445114\n_cell_length_b 5.881327\n_cell_length_c 7.99873712\n_cell_angle_alpha 62.64545598\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.742442 0.736347 0.745564 1.0000\n U U2 1.0 0.24244199999999996 0.2636530000000002 0.7544359999999999 1.0000\n U U3 1.0 0.257558 0.2636530000000001 0.254436 1.0000\n U U4 1.0 0.757558 0.736347 0.24556399999999995 1.0000\n U U5 1.0 0.947213 0.808783 0.697375 1.0000\n U U6 1.0 0.447213 0.19121699999999994 0.802625 1.0000\n U U7 1.0 0.052787 0.19121700000000003 0.302625 1.0000\n U U8 1.0 0.552787 0.808783 0.19737499999999997 1.0000\n U U9 1.0 0.148921 0.777333 0.751386 1.0000\n U U10 1.0 0.648921 0.22266700000000006 0.748614 1.0000\n U U11 1.0 0.8510790000000001 0.22266699999999998 0.248614 1.0000\n U U12 1.0 0.351079 0.777333 0.251386 1.0000\n O O1 1.0 0.720376 0.514942 0.572501 1.0000\n O O2 1.0 0.220376 0.485058 0.927499 1.0000\n O O3 1.0 0.279624 0.485058 0.427499 1.0000\n O O4 1.0 0.779624 0.514942 0.07250099999999998 1.0000\n O O5 1.0 0.726987 0.9929040000000001 0.883029 1.0000\n O O6 1.0 0.226987 0.007095999999999997 0.616971 1.0000\n O O7 1.0 0.273013 0.007096000000000007 0.116971 1.0000\n O O8 1.0 0.773013 0.9929040000000001 0.383029 1.0000\n O O9 1.0 0.8986740000000001 0.88938 0.4468869999999999 1.0000\n O O10 1.0 0.398674 0.11062 0.053112999999999994 1.0000\n O O11 1.0 0.101326 0.11062000000000002 0.553113 1.0000\n O O12 1.0 0.601326 0.8893800000000002 0.946887 1.0000\n O O13 1.0 0.94626 0.8489049999999999 0.920111 1.0000\n O O14 1.0 0.44626 0.151095 0.579889 1.0000\n O O15 1.0 0.05374 0.151095 0.079889 1.0000\n O O16 1.0 0.55374 0.848905 0.420111 1.0000\n O O17 1.0 0.17145 0.506102 0.63153 1.0000\n O O18 1.0 0.67145 0.49389800000000006 0.8684699999999997 1.0000\n O O19 1.0 0.82855 0.4938979999999999 0.36847 1.0000\n O O20 1.0 0.32855 0.506102 0.13153 1.0000\n O O21 1.0 0.17028 0.987706 0.8970079999999998 1.0000\n O O22 1.0 0.67028 0.012293999999999933 0.602992 1.0000\n O O23 1.0 0.82972 0.012294 0.102992 1.0000\n O O24 1.0 0.32972 0.987706 0.397008 1.0000\n O O25 1.0 0.827816 0.86989 0.717994 1.0000\n O O26 1.0 0.327816 0.1301100000000001 0.7820059999999999 1.0000\n O O27 1.0 0.172184 0.13011000000000006 0.282006 1.0000\n O O28 1.0 0.672184 0.86989 0.217994 1.0000\n O O29 1.0 0.06152300000000001 0.647012 0.816754 1.0000\n O O30 1.0 0.561523 0.35298799999999997 0.683246 1.0000\n O O31 1.0 0.938477 0.352988 0.183246 1.0000\n O O32 1.0 0.43847699999999995 0.647012 0.316754 1.0000\n O O33 1.0 0.422756 0.5279490000000001 0.7182679999999999 1.0000\n O O34 1.0 0.9227559999999999 0.47205100000000005 0.781732 1.0000\n O O35 1.0 0.577244 0.47205099999999994 0.281732 1.0000\n O O36 1.0 0.077244 0.527949 0.218268 1.0000\n O O37 1.0 0.47466600000000003 0.846331 0.930375 1.0000\n O O38 1.0 0.974666 0.15366900000000003 0.569625 1.0000\n O O39 1.0 0.525334 0.15366899999999994 0.069625 1.0000\n O O40 1.0 0.025334 0.846331 0.430375 1.0000\n", "output": "data_image0\n_chemical_formula_structural U12O40Hg\n_chemical_formula_sum \"U12 O40 Hg1\"\n_cell_length_a 20.445114\n_cell_length_b 5.881327\n_cell_length_c 7.99873712\n_cell_angle_alpha 62.64545598\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.742442 0.736347 0.745564 1.0000\n U U2 1.0 0.24244199999999996 0.2636530000000002 0.7544359999999999 1.0000\n U U3 1.0 0.257558 0.2636530000000001 0.254436 1.0000\n U U4 1.0 0.757558 0.736347 0.24556399999999995 1.0000\n U U5 1.0 0.947213 0.808783 0.697375 1.0000\n U U6 1.0 0.447213 0.19121699999999994 0.802625 1.0000\n U U7 1.0 0.052787 0.19121700000000003 0.302625 1.0000\n U U8 1.0 0.552787 0.808783 0.19737499999999997 1.0000\n U U9 1.0 0.148921 0.777333 0.751386 1.0000\n U U10 1.0 0.648921 0.22266700000000006 0.748614 1.0000\n U U11 1.0 0.8510790000000001 0.22266699999999998 0.248614 1.0000\n U U12 1.0 0.351079 0.777333 0.251386 1.0000\n O O1 1.0 0.720376 0.514942 0.572501 1.0000\n O O2 1.0 0.220376 0.485058 0.927499 1.0000\n O O3 1.0 0.279624 0.485058 0.427499 1.0000\n O O4 1.0 0.779624 0.514942 0.07250099999999998 1.0000\n O O5 1.0 0.726987 0.9929040000000001 0.883029 1.0000\n O O6 1.0 0.226987 0.007095999999999997 0.616971 1.0000\n O O7 1.0 0.273013 0.007096000000000007 0.116971 1.0000\n O O8 1.0 0.773013 0.9929040000000001 0.383029 1.0000\n O O9 1.0 0.8986740000000001 0.88938 0.4468869999999999 1.0000\n O O10 1.0 0.398674 0.11062 0.053112999999999994 1.0000\n O O11 1.0 0.101326 0.11062000000000002 0.553113 1.0000\n O O12 1.0 0.601326 0.8893800000000002 0.946887 1.0000\n O O13 1.0 0.94626 0.8489049999999999 0.920111 1.0000\n O O14 1.0 0.44626 0.151095 0.579889 1.0000\n O O15 1.0 0.05374 0.151095 0.079889 1.0000\n O O16 1.0 0.55374 0.848905 0.420111 1.0000\n O O17 1.0 0.17145 0.506102 0.63153 1.0000\n O O18 1.0 0.67145 0.49389800000000006 0.8684699999999997 1.0000\n O O19 1.0 0.82855 0.4938979999999999 0.36847 1.0000\n O O20 1.0 0.32855 0.506102 0.13153 1.0000\n O O21 1.0 0.17028 0.987706 0.8970079999999998 1.0000\n O O22 1.0 0.67028 0.012293999999999933 0.602992 1.0000\n O O23 1.0 0.82972 0.012294 0.102992 1.0000\n O O24 1.0 0.32972 0.987706 0.397008 1.0000\n O O25 1.0 0.827816 0.86989 0.717994 1.0000\n O O26 1.0 0.327816 0.1301100000000001 0.7820059999999999 1.0000\n O O27 1.0 0.172184 0.13011000000000006 0.282006 1.0000\n O O28 1.0 0.672184 0.86989 0.217994 1.0000\n O O29 1.0 0.06152300000000001 0.647012 0.816754 1.0000\n O O30 1.0 0.561523 0.35298799999999997 0.683246 1.0000\n O O31 1.0 0.938477 0.352988 0.183246 1.0000\n O O32 1.0 0.43847699999999995 0.647012 0.316754 1.0000\n O O33 1.0 0.422756 0.5279490000000001 0.7182679999999999 1.0000\n O O34 1.0 0.9227559999999999 0.47205100000000005 0.781732 1.0000\n O O35 1.0 0.577244 0.47205099999999994 0.281732 1.0000\n O O36 1.0 0.077244 0.527949 0.218268 1.0000\n O O37 1.0 0.47466600000000003 0.846331 0.930375 1.0000\n O O38 1.0 0.974666 0.15366900000000003 0.569625 1.0000\n O O39 1.0 0.525334 0.15366899999999994 0.069625 1.0000\n O O40 1.0 0.025334 0.846331 0.430375 1.0000\n Hg Hg1 1.0 0.7470203839999999 0.306994896 0.55054072 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a2ceb9f-fcaf-4d67-b5d4-169473463f9a", "mp_id": "mp-1246639", "action_prompt": "Insert a N atom in the line between atoms at indices 4 and 16, and the inserted atom must be 3.51 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb6Pb6N10\n_chemical_formula_sum \"Nb6 Pb6 N10\"\n_cell_length_a 6.38022584\n_cell_length_b 7.95680505\n_cell_length_c 9.24835502\n_cell_angle_alpha 104.97785735000001\n_cell_angle_beta 96.23365096\n_cell_angle_gamma 104.06418794000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9180949999999999 0.30100499999999986 0.960744 1.0000\n Nb Nb2 1.0 0.081905 0.698995 0.039256 1.0000\n Nb Nb3 1.0 0.6711969999999997 0.984716 0.622186 1.0000\n Nb Nb4 1.0 0.328803 0.015284000000000035 0.377814 1.0000\n Nb Nb5 1.0 0.10059899999999987 0.9242249999999996 0.712799 1.0000\n Nb Nb6 1.0 0.8994009999999998 0.075775 0.287201 1.0000\n Pb Pb1 1.0 0.746798 0.454401 0.512031 1.0000\n Pb Pb2 1.0 0.2532019999999998 0.5455989999999996 0.487969 1.0000\n Pb Pb3 1.0 0.5178549999999998 0.7923699999999997 0.874603 1.0000\n Pb Pb4 1.0 0.482145 0.20763 0.125397 1.0000\n Pb Pb5 1.0 0.5258389999999998 0.650821 0.220961 1.0000\n Pb Pb6 1.0 0.47416099999999983 0.34917900000000013 0.7790390000000003 1.0000\n N N1 1.0 0.9656259999999997 0.12918899999999992 0.770137 1.0000\n N N2 1.0 0.03437399999999998 0.870811 0.229863 1.0000\n N N3 1.0 0.817541 0.787424 0.58342 1.0000\n N N4 1.0 0.182459 0.21257599999999996 0.41658 1.0000\n N N5 1.0 0.8003079999999998 0.518355 0.96294 1.0000\n N N6 1.0 0.19969199999999995 0.4816449999999998 0.03706 1.0000\n N N7 1.0 0.3231579999999999 0.9499029999999997 0.571037 1.0000\n N N8 1.0 0.6768419999999998 0.050097000000000044 0.4289630000000001 1.0000\n N N9 1.0 0.14730599999999996 0.817447 0.879432 1.0000\n N N10 1.0 0.8526939999999998 0.182553 0.120568 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb6Pb6N11\n_chemical_formula_sum \"Nb6 Pb6 N11\"\n_cell_length_a 6.38022584\n_cell_length_b 7.95680505\n_cell_length_c 9.24835502\n_cell_angle_alpha 104.97785735000001\n_cell_angle_beta 96.23365096\n_cell_angle_gamma 104.06418794000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9180949999999999 0.30100499999999986 0.960744 1.0000\n Nb Nb2 1.0 0.081905 0.698995 0.039256 1.0000\n Nb Nb3 1.0 0.6711969999999997 0.984716 0.622186 1.0000\n Nb Nb4 1.0 0.328803 0.015284000000000035 0.377814 1.0000\n Nb Nb5 1.0 0.10059899999999987 0.9242249999999996 0.712799 1.0000\n Nb Nb6 1.0 0.8994009999999998 0.075775 0.287201 1.0000\n Pb Pb1 1.0 0.746798 0.454401 0.512031 1.0000\n Pb Pb2 1.0 0.2532019999999998 0.5455989999999996 0.487969 1.0000\n Pb Pb3 1.0 0.5178549999999998 0.7923699999999997 0.874603 1.0000\n Pb Pb4 1.0 0.482145 0.20763 0.125397 1.0000\n Pb Pb5 1.0 0.5258389999999998 0.650821 0.220961 1.0000\n Pb Pb6 1.0 0.47416099999999983 0.34917900000000013 0.7790390000000003 1.0000\n N N1 1.0 0.9656259999999997 0.12918899999999992 0.770137 1.0000\n N N2 1.0 0.03437399999999998 0.870811 0.229863 1.0000\n N N3 1.0 0.817541 0.787424 0.58342 1.0000\n N N4 1.0 0.182459 0.21257599999999996 0.41658 1.0000\n N N5 1.0 0.8003079999999998 0.518355 0.96294 1.0000\n N N6 1.0 0.19969199999999995 0.4816449999999998 0.03706 1.0000\n N N7 1.0 0.3231579999999999 0.9499029999999997 0.571037 1.0000\n N N8 1.0 0.6768419999999998 0.050097000000000044 0.4289630000000001 1.0000\n N N9 1.0 0.14730599999999996 0.817447 0.879432 1.0000\n N N10 1.0 0.8526939999999998 0.182553 0.120568 1.0000\n N N11 1.0 0.4693456429999998 0.7103315099999998 0.844623307 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58154f6f-eae5-4f76-ae38-af53ee080370", "mp_id": "mp-697774", "action_prompt": "Insert a Au atom in the line between atoms at indices 16 and 35, and the inserted atom must be 10.63 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cr4P8O32\n_chemical_formula_sum \"Li8 Cr4 P8 O32\"\n_cell_length_a 17.437115\n_cell_length_b 4.884287\n_cell_length_c 6.59633722\n_cell_angle_alpha 85.48475802999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.879851 0.46641099999999996 0.257673 1.0000\n Li Li2 1.0 0.6176509999999998 0.965209 0.735194 1.0000\n Li Li3 1.0 0.945706 0.987664 0.042873000000000015 1.0000\n Li Li4 1.0 0.445706 0.012335999999999967 0.9571270000000003 1.0000\n Li Li5 1.0 0.696378 0.44523699999999994 0.935603 1.0000\n Li Li6 1.0 0.379851 0.533589 0.742327 1.0000\n Li Li7 1.0 0.117651 0.034790999999999996 0.26480600000000004 1.0000\n Li Li8 1.0 0.196378 0.554763 0.064397 1.0000\n Cr Cr1 1.0 0.370526 0.538562 0.268187 1.0000\n Cr Cr2 1.0 0.128414 0.05110899999999999 0.7583270000000001 1.0000\n Cr Cr3 1.0 0.870526 0.461438 0.7318130000000002 1.0000\n Cr Cr4 1.0 0.628414 0.948891 0.241673 1.0000\n P P1 1.0 0.786568 0.9258379999999999 0.9688490000000002 1.0000\n P P2 1.0 0.714765 0.425587 0.467234 1.0000\n P P3 1.0 0.036045 0.519834 0.9721430000000002 1.0000\n P P4 1.0 0.286568 0.074162 0.031151000000000005 1.0000\n P P5 1.0 0.9650809999999999 0.977598 0.52911 1.0000\n P P6 1.0 0.46508099999999997 0.022402 0.47089 1.0000\n P P7 1.0 0.214765 0.574413 0.532766 1.0000\n P P8 1.0 0.5360449999999999 0.4801659999999999 0.027857000000000003 1.0000\n O O1 1.0 0.94093 0.11685699999999995 0.3219320000000001 1.0000\n O O2 1.0 0.06126 0.831751 0.9602370000000001 1.0000\n O O3 1.0 0.19784699999999994 0.12297499999999995 0.9972680000000003 1.0000\n O O4 1.0 0.6916219999999998 0.282291 0.272519 1.0000\n O O5 1.0 0.675808 0.305981 0.661964 1.0000\n O O6 1.0 0.567175 0.619184 0.214089 1.0000\n O O7 1.0 0.803403 0.39806300000000006 0.490307 1.0000\n O O8 1.0 0.5664399999999999 0.619992 0.830226 1.0000\n O O9 1.0 0.56126 0.168249 0.039763000000000014 1.0000\n O O10 1.0 0.446002 0.47612099999999996 0.033009 1.0000\n O O11 1.0 0.9460019999999999 0.5238789999999998 0.966991 1.0000\n O O12 1.0 0.936232 0.673755 0.538704 1.0000\n O O13 1.0 0.431564 0.8810859999999999 0.287184 1.0000\n O O14 1.0 0.067175 0.380816 0.785911 1.0000\n O O15 1.0 0.9315639999999998 0.11891399999999999 0.712816 1.0000\n O O16 1.0 0.304437 0.224301 0.22418100000000007 1.0000\n O O17 1.0 0.804437 0.775699 0.775819 1.0000\n O O18 1.0 0.192589 0.262574 0.564543 1.0000\n O O19 1.0 0.175808 0.694019 0.338036 1.0000\n O O20 1.0 0.692589 0.7374259999999999 0.435457 1.0000\n O O21 1.0 0.834516 0.8182289999999999 0.149921 1.0000\n O O22 1.0 0.697847 0.877025 0.002732 1.0000\n O O23 1.0 0.801709 0.24246199999999998 0.9274230000000003 1.0000\n O O24 1.0 0.06644 0.380008 0.169774 1.0000\n O O25 1.0 0.054209 0.9679549999999999 0.538787 1.0000\n O O26 1.0 0.191622 0.717709 0.727481 1.0000\n O O27 1.0 0.301709 0.757538 0.072577 1.0000\n O O28 1.0 0.303403 0.601937 0.509693 1.0000\n O O29 1.0 0.554209 0.03204499999999999 0.461213 1.0000\n O O30 1.0 0.3345159999999999 0.18177099999999996 0.8500790000000001 1.0000\n O O31 1.0 0.4409299999999999 0.883143 0.6780680000000001 1.0000\n O O32 1.0 0.436232 0.326245 0.461296 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cr4P8O32Au\n_chemical_formula_sum \"Li8 Cr4 P8 O32 Au1\"\n_cell_length_a 17.437115\n_cell_length_b 4.884287\n_cell_length_c 6.59633722\n_cell_angle_alpha 85.48475802999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.879851 0.46641099999999996 0.257673 1.0000\n Li Li2 1.0 0.6176509999999998 0.965209 0.735194 1.0000\n Li Li3 1.0 0.945706 0.987664 0.042873000000000015 1.0000\n Li Li4 1.0 0.445706 0.012335999999999967 0.9571270000000003 1.0000\n Li Li5 1.0 0.696378 0.44523699999999994 0.935603 1.0000\n Li Li6 1.0 0.379851 0.533589 0.742327 1.0000\n Li Li7 1.0 0.117651 0.034790999999999996 0.26480600000000004 1.0000\n Li Li8 1.0 0.196378 0.554763 0.064397 1.0000\n Cr Cr1 1.0 0.370526 0.538562 0.268187 1.0000\n Cr Cr2 1.0 0.128414 0.05110899999999999 0.7583270000000001 1.0000\n Cr Cr3 1.0 0.870526 0.461438 0.7318130000000002 1.0000\n Cr Cr4 1.0 0.628414 0.948891 0.241673 1.0000\n P P1 1.0 0.786568 0.9258379999999999 0.9688490000000002 1.0000\n P P2 1.0 0.714765 0.425587 0.467234 1.0000\n P P3 1.0 0.036045 0.519834 0.9721430000000002 1.0000\n P P4 1.0 0.286568 0.074162 0.031151000000000005 1.0000\n P P5 1.0 0.9650809999999999 0.977598 0.52911 1.0000\n P P6 1.0 0.46508099999999997 0.022402 0.47089 1.0000\n P P7 1.0 0.214765 0.574413 0.532766 1.0000\n P P8 1.0 0.5360449999999999 0.4801659999999999 0.027857000000000003 1.0000\n O O1 1.0 0.94093 0.11685699999999995 0.3219320000000001 1.0000\n O O2 1.0 0.06126 0.831751 0.9602370000000001 1.0000\n O O3 1.0 0.19784699999999994 0.12297499999999995 0.9972680000000003 1.0000\n O O4 1.0 0.6916219999999998 0.282291 0.272519 1.0000\n O O5 1.0 0.675808 0.305981 0.661964 1.0000\n O O6 1.0 0.567175 0.619184 0.214089 1.0000\n O O7 1.0 0.803403 0.39806300000000006 0.490307 1.0000\n O O8 1.0 0.5664399999999999 0.619992 0.830226 1.0000\n O O9 1.0 0.56126 0.168249 0.039763000000000014 1.0000\n O O10 1.0 0.446002 0.47612099999999996 0.033009 1.0000\n O O11 1.0 0.9460019999999999 0.5238789999999998 0.966991 1.0000\n O O12 1.0 0.936232 0.673755 0.538704 1.0000\n O O13 1.0 0.431564 0.8810859999999999 0.287184 1.0000\n O O14 1.0 0.067175 0.380816 0.785911 1.0000\n O O15 1.0 0.9315639999999998 0.11891399999999999 0.712816 1.0000\n O O16 1.0 0.304437 0.224301 0.22418100000000007 1.0000\n O O17 1.0 0.804437 0.775699 0.775819 1.0000\n O O18 1.0 0.192589 0.262574 0.564543 1.0000\n O O19 1.0 0.175808 0.694019 0.338036 1.0000\n O O20 1.0 0.692589 0.7374259999999999 0.435457 1.0000\n O O21 1.0 0.834516 0.8182289999999999 0.149921 1.0000\n O O22 1.0 0.697847 0.877025 0.002732 1.0000\n O O23 1.0 0.801709 0.24246199999999998 0.9274230000000003 1.0000\n O O24 1.0 0.06644 0.380008 0.169774 1.0000\n O O25 1.0 0.054209 0.9679549999999999 0.538787 1.0000\n O O26 1.0 0.191622 0.717709 0.727481 1.0000\n O O27 1.0 0.301709 0.757538 0.072577 1.0000\n O O28 1.0 0.303403 0.601937 0.509693 1.0000\n O O29 1.0 0.554209 0.03204499999999999 0.461213 1.0000\n O O30 1.0 0.3345159999999999 0.18177099999999996 0.8500790000000001 1.0000\n O O31 1.0 0.4409299999999999 0.883143 0.6780680000000001 1.0000\n O O32 1.0 0.436232 0.326245 0.461296 1.0000\n Au Au1 1.0 0.39428458399999994 0.32674939199999997 0.2656513440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aba8ca64-71f6-4af3-a7ff-cccee5d66493", "mp_id": "mp-28457", "action_prompt": "Insert a Xe atom in the line between atoms at indices 13 and 5, and the inserted atom must be 2.85 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ta15O32\n_chemical_formula_sum \"Ba2 Ta15 O32\"\n_cell_length_a 12.7109296\n_cell_length_b 12.71092961\n_cell_length_c 12.71092891\n_cell_angle_alpha 35.78676115999999\n_cell_angle_beta 35.786761150000004\n_cell_angle_gamma 35.786758819999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3604830800000002 0.36048307999999996 0.36048308 1.0000\n Ba Ba2 1.0 0.63951692 0.63951692 0.63951692 1.0000\n Ta Ta1 1.0 0.55581606 0.31768689 0.72345033 1.0000\n Ta Ta2 1.0 0.2765496700000001 0.44418394000000005 0.6823131099999997 1.0000\n Ta Ta3 1.0 0.68231311 0.2765496700000001 0.44418393999999994 1.0000\n Ta Ta4 1.0 0.44418394000000083 0.68231311 0.27654967 1.0000\n Ta Ta5 1.0 0.8610639099999999 0.8610639100000002 0.86106391 1.0000\n Ta Ta6 1.0 0.13893608999999998 0.13893609 0.13893609 1.0000\n Ta Ta7 1.0 0.9269809100000003 0.8057832699999999 0.47045774 1.0000\n Ta Ta8 1.0 0.4704577400000002 0.92698091 0.8057832699999999 1.0000\n Ta Ta9 1.0 0.8057832700000008 0.47045774 0.92698091 1.0000\n Ta Ta10 1.0 0.07301909000000002 0.19421672999999998 0.52954226 1.0000\n Ta Ta11 1.0 0.5295422600000003 0.07301908999999998 0.19421673 1.0000\n Ta Ta12 1.0 0.19421672999999987 0.5295422600000002 0.07301909 1.0000\n Ta Ta13 1.0 0.0 0.0 0.0 1.0000\n Ta Ta14 1.0 0.31768689 0.72345033 0.55581606 1.0000\n Ta Ta15 1.0 0.7234503300000005 0.5558160599999996 0.31768689 1.0000\n O O1 1.0 0.9575602000000002 0.18284447000000006 0.7643989899999998 1.0000\n O O2 1.0 0.7643989900000001 0.9575601999999998 0.18284447 1.0000\n O O3 1.0 0.18284447000000037 0.7643989899999999 0.9575601999999996 1.0000\n O O4 1.0 0.04243980000000028 0.8171555299999996 0.23560100999999992 1.0000\n O O5 1.0 0.23560101000000006 0.042439800000000014 0.81715553 1.0000\n O O6 1.0 0.8171555300000002 0.23560101 0.0424398 1.0000\n O O7 1.0 0.46767865 0.35192311 0.059067259999999996 1.0000\n O O8 1.0 0.059067260000000094 0.46767865 0.35192310999999993 1.0000\n O O9 1.0 0.3519231099999999 0.059067260000000024 0.46767865 1.0000\n O O10 1.0 0.5323213500000002 0.64807689 0.94093274 1.0000\n O O11 1.0 0.9409327400000005 0.5323213499999997 0.64807689 1.0000\n O O12 1.0 0.6480768899999999 0.9409327400000002 0.53232135 1.0000\n O O13 1.0 0.07257685000000008 0.9551120399999999 0.65981619 1.0000\n O O14 1.0 0.6598161900000001 0.07257685000000004 0.95511204 1.0000\n O O15 1.0 0.9551120400000002 0.65981619 0.07257685 1.0000\n O O16 1.0 0.92742315 0.04488795999999996 0.34018381 1.0000\n O O17 1.0 0.34018381000000003 0.92742315 0.04488795999999999 1.0000\n O O18 1.0 0.53887929 0.80399557 0.36276226 1.0000\n O O19 1.0 0.8039955700000002 0.36276225999999984 0.53887929 1.0000\n O O20 1.0 0.36276226000000006 0.53887929 0.80399557 1.0000\n O O21 1.0 0.4611207100000001 0.19600443000000006 0.6372377399999999 1.0000\n O O22 1.0 0.1960044299999999 0.6372377400000001 0.4611207099999999 1.0000\n O O23 1.0 0.63723774 0.46112071 0.19600443 1.0000\n O O24 1.0 0.7612682700000002 0.07130204000000007 0.6669287199999999 1.0000\n O O25 1.0 0.07130204000000015 0.66692872 0.7612682699999997 1.0000\n O O26 1.0 0.6669287200000001 0.76126827 0.07130203999999998 1.0000\n O O27 1.0 0.2387317300000001 0.92869796 0.33307128 1.0000\n O O28 1.0 0.9286979600000006 0.3330712799999998 0.23873172999999995 1.0000\n O O29 1.0 0.3330712800000002 0.23873173 0.92869796 1.0000\n O O30 1.0 0.23762431000000023 0.23762430999999998 0.23762430999999992 1.0000\n O O31 1.0 0.7623756900000004 0.76237569 0.7623756899999999 1.0000\n O O32 1.0 0.04488795999999999 0.34018381000000003 0.92742315 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ta15O32Xe\n_chemical_formula_sum \"Ba2 Ta15 O32 Xe1\"\n_cell_length_a 12.7109296\n_cell_length_b 12.71092961\n_cell_length_c 12.71092891\n_cell_angle_alpha 35.78676115999999\n_cell_angle_beta 35.786761150000004\n_cell_angle_gamma 35.786758819999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3604830800000002 0.36048307999999996 0.36048308 1.0000\n Ba Ba2 1.0 0.63951692 0.63951692 0.63951692 1.0000\n Ta Ta1 1.0 0.55581606 0.31768689 0.72345033 1.0000\n Ta Ta2 1.0 0.2765496700000001 0.44418394000000005 0.6823131099999997 1.0000\n Ta Ta3 1.0 0.68231311 0.2765496700000001 0.44418393999999994 1.0000\n Ta Ta4 1.0 0.44418394000000083 0.68231311 0.27654967 1.0000\n Ta Ta5 1.0 0.8610639099999999 0.8610639100000002 0.86106391 1.0000\n Ta Ta6 1.0 0.13893608999999998 0.13893609 0.13893609 1.0000\n Ta Ta7 1.0 0.9269809100000003 0.8057832699999999 0.47045774 1.0000\n Ta Ta8 1.0 0.4704577400000002 0.92698091 0.8057832699999999 1.0000\n Ta Ta9 1.0 0.8057832700000008 0.47045774 0.92698091 1.0000\n Ta Ta10 1.0 0.07301909000000002 0.19421672999999998 0.52954226 1.0000\n Ta Ta11 1.0 0.5295422600000003 0.07301908999999998 0.19421673 1.0000\n Ta Ta12 1.0 0.19421672999999987 0.5295422600000002 0.07301909 1.0000\n Ta Ta13 1.0 0.0 0.0 0.0 1.0000\n Ta Ta14 1.0 0.31768689 0.72345033 0.55581606 1.0000\n Ta Ta15 1.0 0.7234503300000005 0.5558160599999996 0.31768689 1.0000\n O O1 1.0 0.9575602000000002 0.18284447000000006 0.7643989899999998 1.0000\n O O2 1.0 0.7643989900000001 0.9575601999999998 0.18284447 1.0000\n O O3 1.0 0.18284447000000037 0.7643989899999999 0.9575601999999996 1.0000\n O O4 1.0 0.04243980000000028 0.8171555299999996 0.23560100999999992 1.0000\n O O5 1.0 0.23560101000000006 0.042439800000000014 0.81715553 1.0000\n O O6 1.0 0.8171555300000002 0.23560101 0.0424398 1.0000\n O O7 1.0 0.46767865 0.35192311 0.059067259999999996 1.0000\n O O8 1.0 0.059067260000000094 0.46767865 0.35192310999999993 1.0000\n O O9 1.0 0.3519231099999999 0.059067260000000024 0.46767865 1.0000\n O O10 1.0 0.5323213500000002 0.64807689 0.94093274 1.0000\n O O11 1.0 0.9409327400000005 0.5323213499999997 0.64807689 1.0000\n O O12 1.0 0.6480768899999999 0.9409327400000002 0.53232135 1.0000\n O O13 1.0 0.07257685000000008 0.9551120399999999 0.65981619 1.0000\n O O14 1.0 0.6598161900000001 0.07257685000000004 0.95511204 1.0000\n O O15 1.0 0.9551120400000002 0.65981619 0.07257685 1.0000\n O O16 1.0 0.92742315 0.04488795999999996 0.34018381 1.0000\n O O17 1.0 0.34018381000000003 0.92742315 0.04488795999999999 1.0000\n O O18 1.0 0.53887929 0.80399557 0.36276226 1.0000\n O O19 1.0 0.8039955700000002 0.36276225999999984 0.53887929 1.0000\n O O20 1.0 0.36276226000000006 0.53887929 0.80399557 1.0000\n O O21 1.0 0.4611207100000001 0.19600443000000006 0.6372377399999999 1.0000\n O O22 1.0 0.1960044299999999 0.6372377400000001 0.4611207099999999 1.0000\n O O23 1.0 0.63723774 0.46112071 0.19600443 1.0000\n O O24 1.0 0.7612682700000002 0.07130204000000007 0.6669287199999999 1.0000\n O O25 1.0 0.07130204000000015 0.66692872 0.7612682699999997 1.0000\n O O26 1.0 0.6669287200000001 0.76126827 0.07130203999999998 1.0000\n O O27 1.0 0.2387317300000001 0.92869796 0.33307128 1.0000\n O O28 1.0 0.9286979600000006 0.3330712799999998 0.23873172999999995 1.0000\n O O29 1.0 0.3330712800000002 0.23873173 0.92869796 1.0000\n O O30 1.0 0.23762431000000023 0.23762430999999998 0.23762430999999992 1.0000\n O O31 1.0 0.7623756900000004 0.76237569 0.7623756899999999 1.0000\n O O32 1.0 0.04488795999999999 0.34018381000000003 0.92742315 1.0000\n Xe Xe1 1.0 0.2929537779500003 0.5898867457500001 0.1534136691 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3faa3aa-9cf3-4fd0-ab1d-d15b0381497c", "mp_id": "mp-754121", "action_prompt": "Insert a Li atom in the line between atoms at indices 3 and 1, and the inserted atom must be 0.48 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Al2Co2O8\n_chemical_formula_sum \"Li4 Al2 Co2 O8\"\n_cell_length_a 5.003307\n_cell_length_b 5.503017\n_cell_length_c 6.240762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9927389999999999 0.33529 0.249315 1.0000\n Li Li2 1.0 0.49273899999999987 0.66471 0.25068500000000005 1.0000\n Li Li3 1.0 0.9927389999999999 0.33529 0.7506850000000003 1.0000\n Li Li4 1.0 0.49273899999999987 0.66471 0.749315 1.0000\n Al Al1 1.0 0.49888399999999994 0.15754000000000004 0.0 1.0000\n Al Al2 1.0 0.9988839999999999 0.84246 0.49999999999999994 1.0000\n Co Co1 1.0 0.9944909999999999 0.828961 0.0 1.0000\n Co Co2 1.0 0.494491 0.171039 0.49999999999999994 1.0000\n O O1 1.0 0.8551779999999999 0.148437 0.0 1.0000\n O O2 1.0 0.37191299999999994 0.854739 0.0 1.0000\n O O3 1.0 0.897028 0.687151 0.26150100000000004 1.0000\n O O4 1.0 0.397028 0.312849 0.23849900000000002 1.0000\n O O5 1.0 0.8719129999999999 0.145261 0.49999999999999994 1.0000\n O O6 1.0 0.35517799999999994 0.8515630000000001 0.49999999999999994 1.0000\n O O7 1.0 0.397028 0.312849 0.7615010000000001 1.0000\n O O8 1.0 0.897028 0.687151 0.738499 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Al2Co2O8Li\n_chemical_formula_sum \"Li5 Al2 Co2 O8\"\n_cell_length_a 5.003307\n_cell_length_b 5.503017\n_cell_length_c 6.240762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9927389999999999 0.33529 0.249315 1.0000\n Li Li2 1.0 0.49273899999999987 0.66471 0.25068500000000005 1.0000\n Li Li3 1.0 0.9927389999999999 0.33529 0.7506850000000003 1.0000\n Li Li4 1.0 0.49273899999999987 0.66471 0.749315 1.0000\n Al Al1 1.0 0.49888399999999994 0.15754000000000004 0.0 1.0000\n Al Al2 1.0 0.9988839999999999 0.84246 0.49999999999999994 1.0000\n Co Co1 1.0 0.9944909999999999 0.828961 0.0 1.0000\n Co Co2 1.0 0.494491 0.171039 0.49999999999999994 1.0000\n O O1 1.0 0.8551779999999999 0.148437 0.0 1.0000\n O O2 1.0 0.37191299999999994 0.854739 0.0 1.0000\n O O3 1.0 0.897028 0.687151 0.26150100000000004 1.0000\n O O4 1.0 0.397028 0.312849 0.23849900000000002 1.0000\n O O5 1.0 0.8719129999999999 0.145261 0.49999999999999994 1.0000\n O O6 1.0 0.35517799999999994 0.8515630000000001 0.49999999999999994 1.0000\n O O7 1.0 0.397028 0.312849 0.7615010000000001 1.0000\n O O8 1.0 0.897028 0.687151 0.738499 1.0000\n Li Li5 1.0 0.49273899999999987 0.66471 0.67302461 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e04732ca-4080-4dc6-b202-9181d010ce27", "mp_id": "mp-1227224", "action_prompt": "Insert a Sr atom in the line between atoms at indices 37 and 3, and the inserted atom must be 4.35 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4La4Nb4Co4O24\n_chemical_formula_sum \"Ca4 La4 Nb4 Co4 O24\"\n_cell_length_a 5.75215555\n_cell_length_b 9.73227218\n_cell_length_c 9.701811169999997\n_cell_angle_alpha 70.08956945\n_cell_angle_beta 90.01605944999999\n_cell_angle_gamma 89.96075148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5548970000000001 0.882437 0.369595 1.0000\n Ca Ca2 1.0 0.551319 0.3815970000000001 0.868543 1.0000\n Ca Ca3 1.0 0.945911 0.8819449999999999 0.869682 1.0000\n Ca Ca4 1.0 0.94722 0.3825180000000001 0.368606 1.0000\n La La1 1.0 0.44834800000000014 0.11812699999999998 0.629287 1.0000\n La La2 1.0 0.452054 0.6191859999999999 0.129978 1.0000\n La La3 1.0 0.050801 0.118858 0.129266 1.0000\n La La4 1.0 0.049201 0.6185410000000001 0.62965 1.0000\n Nb Nb1 1.0 0.504825 0.249501 0.24934799999999996 1.0000\n Nb Nb2 1.0 0.50375 0.748891 0.749148 1.0000\n Nb Nb3 1.0 0.9945630000000002 0.24928399999999995 0.748933 1.0000\n Nb Nb4 1.0 0.996798 0.7492589999999999 0.249344 1.0000\n Co Co1 1.0 0.4998650000000001 0.49961999999999995 0.500166 1.0000\n Co Co2 1.0 8.100000000000006e-05 0.499531 0.000201 1.0000\n Co Co3 1.0 0.499204 0.9998229999999999 0.00044199999999999996 1.0000\n Co Co4 1.0 0.0006150000000000001 0.9995939999999999 0.500653 1.0000\n O O1 1.0 0.308462 0.08018799999999998 0.373577 1.0000\n O O2 1.0 0.306856 0.5799310000000001 0.871823 1.0000\n O O3 1.0 0.19225200000000006 0.07993399999999999 0.872998 1.0000\n O O4 1.0 0.192814 0.579818 0.372557 1.0000\n O O5 1.0 0.6993720000000001 0.9184799999999999 0.627377 1.0000\n O O6 1.0 0.70163 0.41867399999999994 0.129806 1.0000\n O O7 1.0 0.7998770000000001 0.9187849999999999 0.127784 1.0000\n O O8 1.0 0.798951 0.41892500000000005 0.628891 1.0000\n O O9 1.0 0.7913900000000003 0.12604400000000002 0.322486 1.0000\n O O10 1.0 0.78999 0.626691 0.822009 1.0000\n O O11 1.0 0.708877 0.126101 0.822234 1.0000\n O O12 1.0 0.710489 0.626897 0.321845 1.0000\n O O13 1.0 0.21272000000000005 0.872591 0.680826 1.0000\n O O14 1.0 0.21442600000000003 0.37237999999999993 0.181264 1.0000\n O O15 1.0 0.287179 0.8726139999999998 0.181164 1.0000\n O O16 1.0 0.285462 0.3719359999999998 0.681642 1.0000\n O O17 1.0 0.9654930000000003 0.825465 0.418246 1.0000\n O O18 1.0 0.96432 0.3260219999999999 0.9187480000000001 1.0000\n O O19 1.0 0.534824 0.32631699999999997 0.418911 1.0000\n O O20 1.0 0.534383 0.8256959999999999 0.9180120000000002 1.0000\n O O21 1.0 0.029282 0.17755599999999994 0.578711 1.0000\n O O22 1.0 0.030776000000000005 0.676572 0.078608 1.0000\n O O23 1.0 0.47004 0.676362 0.5785 1.0000\n O O24 1.0 0.470683 0.17730599999999996 0.07914 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4La4Nb4Co4O24Sr\n_chemical_formula_sum \"Ca4 La4 Nb4 Co4 O24 Sr1\"\n_cell_length_a 5.75215555\n_cell_length_b 9.73227218\n_cell_length_c 9.701811169999997\n_cell_angle_alpha 70.08956945\n_cell_angle_beta 90.01605944999999\n_cell_angle_gamma 89.96075148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.5548970000000001 0.882437 0.369595 1.0000\n Ca Ca2 1.0 0.551319 0.3815970000000001 0.868543 1.0000\n Ca Ca3 1.0 0.945911 0.8819449999999999 0.869682 1.0000\n Ca Ca4 1.0 0.94722 0.3825180000000001 0.368606 1.0000\n La La1 1.0 0.44834800000000014 0.11812699999999998 0.629287 1.0000\n La La2 1.0 0.452054 0.6191859999999999 0.129978 1.0000\n La La3 1.0 0.050801 0.118858 0.129266 1.0000\n La La4 1.0 0.049201 0.6185410000000001 0.62965 1.0000\n Nb Nb1 1.0 0.504825 0.249501 0.24934799999999996 1.0000\n Nb Nb2 1.0 0.50375 0.748891 0.749148 1.0000\n Nb Nb3 1.0 0.9945630000000002 0.24928399999999995 0.748933 1.0000\n Nb Nb4 1.0 0.996798 0.7492589999999999 0.249344 1.0000\n Co Co1 1.0 0.4998650000000001 0.49961999999999995 0.500166 1.0000\n Co Co2 1.0 8.100000000000006e-05 0.499531 0.000201 1.0000\n Co Co3 1.0 0.499204 0.9998229999999999 0.00044199999999999996 1.0000\n Co Co4 1.0 0.0006150000000000001 0.9995939999999999 0.500653 1.0000\n O O1 1.0 0.308462 0.08018799999999998 0.373577 1.0000\n O O2 1.0 0.306856 0.5799310000000001 0.871823 1.0000\n O O3 1.0 0.19225200000000006 0.07993399999999999 0.872998 1.0000\n O O4 1.0 0.192814 0.579818 0.372557 1.0000\n O O5 1.0 0.6993720000000001 0.9184799999999999 0.627377 1.0000\n O O6 1.0 0.70163 0.41867399999999994 0.129806 1.0000\n O O7 1.0 0.7998770000000001 0.9187849999999999 0.127784 1.0000\n O O8 1.0 0.798951 0.41892500000000005 0.628891 1.0000\n O O9 1.0 0.7913900000000003 0.12604400000000002 0.322486 1.0000\n O O10 1.0 0.78999 0.626691 0.822009 1.0000\n O O11 1.0 0.708877 0.126101 0.822234 1.0000\n O O12 1.0 0.710489 0.626897 0.321845 1.0000\n O O13 1.0 0.21272000000000005 0.872591 0.680826 1.0000\n O O14 1.0 0.21442600000000003 0.37237999999999993 0.181264 1.0000\n O O15 1.0 0.287179 0.8726139999999998 0.181164 1.0000\n O O16 1.0 0.285462 0.3719359999999998 0.681642 1.0000\n O O17 1.0 0.9654930000000003 0.825465 0.418246 1.0000\n O O18 1.0 0.96432 0.3260219999999999 0.9187480000000001 1.0000\n O O19 1.0 0.534824 0.32631699999999997 0.418911 1.0000\n O O20 1.0 0.534383 0.8256959999999999 0.9180120000000002 1.0000\n O O21 1.0 0.029282 0.17755599999999994 0.578711 1.0000\n O O22 1.0 0.030776000000000005 0.676572 0.078608 1.0000\n O O23 1.0 0.47004 0.676362 0.5785 1.0000\n O O24 1.0 0.470683 0.17730599999999996 0.07914 1.0000\n Sr Sr1 1.0 0.674119688 0.47014609199999996 0.282186596 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f92490e5-5bfa-4dc5-b0e0-7c6e69d8b416", "mp_id": "mp-1102706", "action_prompt": "Insert a Es atom in the line between atoms at indices 3 and 1, and the inserted atom must be 2.80 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu3Ga8\n_chemical_formula_sum \"Eu3 Ga8\"\n_cell_length_a 13.19680096\n_cell_length_b 13.19680096\n_cell_length_c 13.19680096\n_cell_angle_alpha 160.74251643000002\n_cell_angle_beta 160.19978947\n_cell_angle_gamma 27.75764840999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.14824099999999998 0.648241 0.49999999999999994 1.0000\n Eu Eu3 1.0 0.8517589999999999 0.351759 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.7515969999999994 0.7515970000000002 0.0 1.0000\n Ga Ga2 1.0 0.24840299999999998 0.248403 0.0 1.0000\n Ga Ga3 1.0 0.548238 0.548238 0.0 1.0000\n Ga Ga4 1.0 0.451762 0.451762 0.0 1.0000\n Ga Ga5 1.0 0.40544399999999997 0.905444 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.594556 0.094556 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.30749499999999996 0.807495 0.49999999999999994 1.0000\n Ga Ga8 1.0 0.692505 0.19250500000000006 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu3Ga8Es\n_chemical_formula_sum \"Eu3 Ga8 Es1\"\n_cell_length_a 13.19680096\n_cell_length_b 13.19680096\n_cell_length_c 13.19680096\n_cell_angle_alpha 160.74251643000002\n_cell_angle_beta 160.19978947\n_cell_angle_gamma 27.75764840999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu2 1.0 0.14824099999999998 0.648241 0.49999999999999994 1.0000\n Eu Eu3 1.0 0.8517589999999999 0.351759 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.7515969999999994 0.7515970000000002 0.0 1.0000\n Ga Ga2 1.0 0.24840299999999998 0.248403 0.0 1.0000\n Ga Ga3 1.0 0.548238 0.548238 0.0 1.0000\n Ga Ga4 1.0 0.451762 0.451762 0.0 1.0000\n Ga Ga5 1.0 0.40544399999999997 0.905444 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.594556 0.094556 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.30749499999999996 0.807495 0.49999999999999994 1.0000\n Ga Ga8 1.0 0.692505 0.19250500000000006 0.49999999999999994 1.0000\n Es Es1 1.0 0.6435962759999994 0.7330962760000002 0.0895 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "110be3b0-a486-4afd-af15-86d70138c6d5", "mp_id": "mp-1192578", "action_prompt": "Insert a Bh atom in the line between atoms at indices 14 and 7, and the inserted atom must be 5.06 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ca4USi4O16\n_chemical_formula_sum \"K2 Ca4 U1 Si4 O16\"\n_cell_length_a 6.722305\n_cell_length_b 6.76571075\n_cell_length_c 9.81058051\n_cell_angle_alpha 98.67428088999999\n_cell_angle_beta 93.17407982\n_cell_angle_gamma 112.43482087999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.671712 0.32164200000000004 0.544766 1.0000\n K K2 1.0 0.32828800000000014 0.678358 0.455234 1.0000\n Ca Ca1 1.0 0.22560900000000003 0.968219 0.886558 1.0000\n Ca Ca2 1.0 0.7743910000000002 0.03178099999999999 0.11344199999999999 1.0000\n Ca Ca3 1.0 0.741731 0.483783 0.92823 1.0000\n Ca Ca4 1.0 0.258269 0.516217 0.07177 1.0000\n U U1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.6741289999999999 0.9150599999999999 0.7879979999999999 1.0000\n Si Si2 1.0 0.3258710000000001 0.08494 0.212002 1.0000\n Si Si3 1.0 0.24593600000000004 0.47739599999999993 0.7658619999999999 1.0000\n Si Si4 1.0 0.754064 0.522604 0.234138 1.0000\n O O1 1.0 0.625712 0.10513799999999995 0.885629 1.0000\n O O2 1.0 0.374288 0.894862 0.114371 1.0000\n O O3 1.0 0.8367920000000003 0.843021 0.878493 1.0000\n O O4 1.0 0.16320800000000005 0.156979 0.12150699999999999 1.0000\n O O5 1.0 0.744423 0.974158 0.635889 1.0000\n O O6 1.0 0.255577 0.025841999999999997 0.364111 1.0000\n O O7 1.0 0.43900000000000017 0.7038410000000002 0.738477 1.0000\n O O8 1.0 0.561 0.296159 0.261523 1.0000\n O O9 1.0 0.080303 0.552517 0.8551099999999999 1.0000\n O O10 1.0 0.919697 0.447483 0.14489 1.0000\n O O11 1.0 0.14675400000000002 0.34561800000000004 0.606151 1.0000\n O O12 1.0 0.8532460000000002 0.654382 0.393849 1.0000\n O O13 1.0 0.35431900000000005 0.357605 0.861427 1.0000\n O O14 1.0 0.645681 0.642395 0.138573 1.0000\n O O15 1.0 0.8411540000000001 0.07380899999999999 0.365773 1.0000\n O O16 1.0 0.15884600000000001 0.926191 0.634227 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ca4USi4O16Bh\n_chemical_formula_sum \"K2 Ca4 U1 Si4 O16 Bh1\"\n_cell_length_a 6.722305\n_cell_length_b 6.76571075\n_cell_length_c 9.81058051\n_cell_angle_alpha 98.67428088999999\n_cell_angle_beta 93.17407982\n_cell_angle_gamma 112.43482087999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.671712 0.32164200000000004 0.544766 1.0000\n K K2 1.0 0.32828800000000014 0.678358 0.455234 1.0000\n Ca Ca1 1.0 0.22560900000000003 0.968219 0.886558 1.0000\n Ca Ca2 1.0 0.7743910000000002 0.03178099999999999 0.11344199999999999 1.0000\n Ca Ca3 1.0 0.741731 0.483783 0.92823 1.0000\n Ca Ca4 1.0 0.258269 0.516217 0.07177 1.0000\n U U1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Si Si1 1.0 0.6741289999999999 0.9150599999999999 0.7879979999999999 1.0000\n Si Si2 1.0 0.3258710000000001 0.08494 0.212002 1.0000\n Si Si3 1.0 0.24593600000000004 0.47739599999999993 0.7658619999999999 1.0000\n Si Si4 1.0 0.754064 0.522604 0.234138 1.0000\n O O1 1.0 0.625712 0.10513799999999995 0.885629 1.0000\n O O2 1.0 0.374288 0.894862 0.114371 1.0000\n O O3 1.0 0.8367920000000003 0.843021 0.878493 1.0000\n O O4 1.0 0.16320800000000005 0.156979 0.12150699999999999 1.0000\n O O5 1.0 0.744423 0.974158 0.635889 1.0000\n O O6 1.0 0.255577 0.025841999999999997 0.364111 1.0000\n O O7 1.0 0.43900000000000017 0.7038410000000002 0.738477 1.0000\n O O8 1.0 0.561 0.296159 0.261523 1.0000\n O O9 1.0 0.080303 0.552517 0.8551099999999999 1.0000\n O O10 1.0 0.919697 0.447483 0.14489 1.0000\n O O11 1.0 0.14675400000000002 0.34561800000000004 0.606151 1.0000\n O O12 1.0 0.8532460000000002 0.654382 0.393849 1.0000\n O O13 1.0 0.35431900000000005 0.357605 0.861427 1.0000\n O O14 1.0 0.645681 0.642395 0.138573 1.0000\n O O15 1.0 0.8411540000000001 0.07380899999999999 0.365773 1.0000\n O O16 1.0 0.15884600000000001 0.926191 0.634227 1.0000\n Bh Bh1 1.0 0.5121670429999999 0.6747483230000001 0.5767203529999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f0891cc-1bb4-470b-a59a-2fcd24ac01f2", "mp_id": "mp-756031", "action_prompt": "Insert a Sr atom in the line between atoms at indices 17 and 21, and the inserted atom must be 1.13 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4O2F12\n_chemical_formula_sum \"Li4 Co4 O2 F12\"\n_cell_length_a 5.33574\n_cell_length_b 6.683689180000001\n_cell_length_c 8.37365361\n_cell_angle_alpha 71.21634546\n_cell_angle_beta 74.80933337\n_cell_angle_gamma 82.71241352999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.101102 0.42974900000000005 0.258497 1.0000\n Li Li2 1.0 0.5665130000000002 0.254017 0.34658399999999984 1.0000\n Li Li3 1.0 0.433487 0.745983 0.653416 1.0000\n Li Li4 1.0 0.8988980000000001 0.5702510000000001 0.7415029999999998 1.0000\n Co Co1 1.0 0.3004629999999999 0.0010499999999999967 0.191033 1.0000\n Co Co2 1.0 0.780072 0.790871 0.294996 1.0000\n Co Co3 1.0 0.219928 0.20912899999999998 0.705004 1.0000\n Co Co4 1.0 0.6995370000000002 0.99895 0.808967 1.0000\n O O1 1.0 0.4448560000000001 0.8803710000000001 0.37057999999999985 1.0000\n O O2 1.0 0.555144 0.11962900000000003 0.62942 1.0000\n F F1 1.0 0.38891 0.2860729999999999 0.154437 1.0000\n F F2 1.0 0.9251 0.078324 0.261971 1.0000\n F F3 1.0 0.6957440000000001 0.918689 0.064125 1.0000\n F F4 1.0 0.138749 0.731623 0.205222 1.0000\n F F5 1.0 0.7354320000000002 0.5096220000000001 0.29151 1.0000\n F F6 1.0 0.1930280000000001 0.29505300000000007 0.47513299999999986 1.0000\n F F7 1.0 0.8069720000000001 0.704947 0.524867 1.0000\n F F8 1.0 0.26456800000000025 0.49037799999999987 0.70849 1.0000\n F F9 1.0 0.8612510000000001 0.268377 0.794778 1.0000\n F F10 1.0 0.30425600000000014 0.08131099999999995 0.935875 1.0000\n F F11 1.0 0.07490000000000008 0.921676 0.7380289999999999 1.0000\n F F12 1.0 0.6110900000000001 0.713927 0.8455629999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4O2F12Sr\n_chemical_formula_sum \"Li4 Co4 O2 F12 Sr1\"\n_cell_length_a 5.33574\n_cell_length_b 6.683689180000001\n_cell_length_c 8.37365361\n_cell_angle_alpha 71.21634546\n_cell_angle_beta 74.80933337\n_cell_angle_gamma 82.71241352999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.101102 0.42974900000000005 0.258497 1.0000\n Li Li2 1.0 0.5665130000000002 0.254017 0.34658399999999984 1.0000\n Li Li3 1.0 0.433487 0.745983 0.653416 1.0000\n Li Li4 1.0 0.8988980000000001 0.5702510000000001 0.7415029999999998 1.0000\n Co Co1 1.0 0.3004629999999999 0.0010499999999999967 0.191033 1.0000\n Co Co2 1.0 0.780072 0.790871 0.294996 1.0000\n Co Co3 1.0 0.219928 0.20912899999999998 0.705004 1.0000\n Co Co4 1.0 0.6995370000000002 0.99895 0.808967 1.0000\n O O1 1.0 0.4448560000000001 0.8803710000000001 0.37057999999999985 1.0000\n O O2 1.0 0.555144 0.11962900000000003 0.62942 1.0000\n F F1 1.0 0.38891 0.2860729999999999 0.154437 1.0000\n F F2 1.0 0.9251 0.078324 0.261971 1.0000\n F F3 1.0 0.6957440000000001 0.918689 0.064125 1.0000\n F F4 1.0 0.138749 0.731623 0.205222 1.0000\n F F5 1.0 0.7354320000000002 0.5096220000000001 0.29151 1.0000\n F F6 1.0 0.1930280000000001 0.29505300000000007 0.47513299999999986 1.0000\n F F7 1.0 0.8069720000000001 0.704947 0.524867 1.0000\n F F8 1.0 0.26456800000000025 0.49037799999999987 0.70849 1.0000\n F F9 1.0 0.8612510000000001 0.268377 0.794778 1.0000\n F F10 1.0 0.30425600000000014 0.08131099999999995 0.935875 1.0000\n F F11 1.0 0.07490000000000008 0.921676 0.7380289999999999 1.0000\n F F12 1.0 0.6110900000000001 0.713927 0.8455629999999996 1.0000\n Sr Sr1 1.0 0.3893159200000002 0.57085564 0.7578362799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f98890a8-6e68-4349-a2a2-d660b0d30410", "mp_id": "mp-30667", "action_prompt": "Insert a Cl atom in the line between atoms at indices 28 and 22, and the inserted atom must be 6.73 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr32Ga28\n_chemical_formula_sum \"Sr32 Ga28\"\n_cell_length_a 12.4439314\n_cell_length_b 12.4439314\n_cell_length_c 12.4439314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.18547253 0.18547253 0.18547253 1.0000\n Sr Sr2 1.0 0.3145274699999999 0.81452747 0.68547253 1.0000\n Sr Sr3 1.0 0.68547253 0.3145274699999999 0.81452747 1.0000\n Sr Sr4 1.0 0.81452747 0.68547253 0.3145274699999999 1.0000\n Sr Sr5 1.0 0.8127220699999999 0.8127220699999999 0.8127220699999999 1.0000\n Sr Sr6 1.0 0.68727793 0.18727792999999995 0.31272207 1.0000\n Sr Sr7 1.0 0.31272207 0.68727793 0.18727792999999995 1.0000\n Sr Sr8 1.0 0.18727792999999995 0.31272207 0.68727793 1.0000\n Sr Sr9 1.0 0.52163986 0.70420908 0.9383133199999998 1.0000\n Sr Sr10 1.0 0.9383133199999998 0.52163986 0.70420908 1.0000\n Sr Sr11 1.0 0.70420908 0.9383133199999998 0.52163986 1.0000\n Sr Sr12 1.0 0.7957909199999998 0.06168668 0.021639859999999997 1.0000\n Sr Sr13 1.0 0.4383133199999999 0.9783601399999999 0.29579091999999996 1.0000\n Sr Sr14 1.0 0.29579091999999996 0.4383133199999999 0.9783601399999999 1.0000\n Sr Sr15 1.0 0.56168668 0.4783601399999999 0.20420908 1.0000\n Sr Sr16 1.0 0.06168668 0.021639859999999997 0.7957909199999998 1.0000\n Sr Sr17 1.0 0.20420908 0.56168668 0.4783601399999999 1.0000\n Sr Sr18 1.0 0.021639859999999997 0.7957909199999998 0.06168668 1.0000\n Sr Sr19 1.0 0.4783601399999999 0.20420908 0.56168668 1.0000\n Sr Sr20 1.0 0.9783601399999999 0.29579091999999996 0.4383133199999999 1.0000\n Sr Sr21 1.0 0.7988213599999998 0.5576042399999999 0.00464625 1.0000\n Sr Sr22 1.0 0.00464625 0.7988213599999998 0.5576042399999999 1.0000\n Sr Sr23 1.0 0.5576042399999999 0.00464625 0.7988213599999998 1.0000\n Sr Sr24 1.0 0.94239576 0.99535375 0.29882136 1.0000\n Sr Sr25 1.0 0.50464625 0.70117864 0.44239576 1.0000\n Sr Sr26 1.0 0.44239576 0.50464625 0.70117864 1.0000\n Sr Sr27 1.0 0.4953537499999999 0.20117863999999994 0.05760424 1.0000\n Sr Sr28 1.0 0.99535375 0.29882136 0.94239576 1.0000\n Sr Sr29 1.0 0.05760424 0.4953537499999999 0.20117863999999994 1.0000\n Sr Sr30 1.0 0.29882136 0.94239576 0.99535375 1.0000\n Sr Sr31 1.0 0.20117863999999994 0.05760424 0.4953537499999999 1.0000\n Sr Sr32 1.0 0.70117864 0.44239576 0.50464625 1.0000\n Ga Ga1 1.0 0.43332093999999993 0.43332093999999993 0.43332093999999993 1.0000\n Ga Ga2 1.0 0.06667906 0.56667906 0.9333209399999998 1.0000\n Ga Ga3 1.0 0.9333209399999998 0.06667906 0.56667906 1.0000\n Ga Ga4 1.0 0.56667906 0.9333209399999998 0.06667906 1.0000\n Ga Ga5 1.0 0.7495851599999999 0.6874332 0.57964787 1.0000\n Ga Ga6 1.0 0.57964787 0.7495851599999999 0.6874332 1.0000\n Ga Ga7 1.0 0.6874332 0.57964787 0.7495851599999999 1.0000\n Ga Ga8 1.0 0.8125668 0.42035213 0.24958515999999992 1.0000\n Ga Ga9 1.0 0.07964787 0.75041484 0.3125667999999999 1.0000\n Ga Ga10 1.0 0.3125667999999999 0.07964787 0.75041484 1.0000\n Ga Ga11 1.0 0.9203521299999998 0.25041484 0.1874332 1.0000\n Ga Ga12 1.0 0.42035213 0.24958515999999992 0.8125668 1.0000\n Ga Ga13 1.0 0.1874332 0.9203521299999998 0.25041484 1.0000\n Ga Ga14 1.0 0.24958515999999992 0.8125668 0.42035213 1.0000\n Ga Ga15 1.0 0.25041484 0.1874332 0.9203521299999998 1.0000\n Ga Ga16 1.0 0.75041484 0.3125667999999999 0.07964787 1.0000\n Ga Ga17 1.0 0.75534598 0.19351464 0.57444299 1.0000\n Ga Ga18 1.0 0.57444299 0.75534598 0.19351464 1.0000\n Ga Ga19 1.0 0.19351464 0.57444299 0.75534598 1.0000\n Ga Ga20 1.0 0.30648535999999993 0.42555701 0.25534598 1.0000\n Ga Ga21 1.0 0.07444299 0.74465402 0.8064853599999999 1.0000\n Ga Ga22 1.0 0.8064853599999999 0.07444299 0.74465402 1.0000\n Ga Ga23 1.0 0.9255570099999999 0.24465401999999992 0.69351464 1.0000\n Ga Ga24 1.0 0.42555701 0.25534598 0.30648535999999993 1.0000\n Ga Ga25 1.0 0.69351464 0.9255570099999999 0.24465401999999992 1.0000\n Ga Ga26 1.0 0.25534598 0.30648535999999993 0.42555701 1.0000\n Ga Ga27 1.0 0.24465401999999992 0.69351464 0.9255570099999999 1.0000\n Ga Ga28 1.0 0.74465402 0.8064853599999999 0.07444299 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr32Ga28Cl\n_chemical_formula_sum \"Sr32 Ga28 Cl1\"\n_cell_length_a 12.4439314\n_cell_length_b 12.4439314\n_cell_length_c 12.4439314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.18547253 0.18547253 0.18547253 1.0000\n Sr Sr2 1.0 0.3145274699999999 0.81452747 0.68547253 1.0000\n Sr Sr3 1.0 0.68547253 0.3145274699999999 0.81452747 1.0000\n Sr Sr4 1.0 0.81452747 0.68547253 0.3145274699999999 1.0000\n Sr Sr5 1.0 0.8127220699999999 0.8127220699999999 0.8127220699999999 1.0000\n Sr Sr6 1.0 0.68727793 0.18727792999999995 0.31272207 1.0000\n Sr Sr7 1.0 0.31272207 0.68727793 0.18727792999999995 1.0000\n Sr Sr8 1.0 0.18727792999999995 0.31272207 0.68727793 1.0000\n Sr Sr9 1.0 0.52163986 0.70420908 0.9383133199999998 1.0000\n Sr Sr10 1.0 0.9383133199999998 0.52163986 0.70420908 1.0000\n Sr Sr11 1.0 0.70420908 0.9383133199999998 0.52163986 1.0000\n Sr Sr12 1.0 0.7957909199999998 0.06168668 0.021639859999999997 1.0000\n Sr Sr13 1.0 0.4383133199999999 0.9783601399999999 0.29579091999999996 1.0000\n Sr Sr14 1.0 0.29579091999999996 0.4383133199999999 0.9783601399999999 1.0000\n Sr Sr15 1.0 0.56168668 0.4783601399999999 0.20420908 1.0000\n Sr Sr16 1.0 0.06168668 0.021639859999999997 0.7957909199999998 1.0000\n Sr Sr17 1.0 0.20420908 0.56168668 0.4783601399999999 1.0000\n Sr Sr18 1.0 0.021639859999999997 0.7957909199999998 0.06168668 1.0000\n Sr Sr19 1.0 0.4783601399999999 0.20420908 0.56168668 1.0000\n Sr Sr20 1.0 0.9783601399999999 0.29579091999999996 0.4383133199999999 1.0000\n Sr Sr21 1.0 0.7988213599999998 0.5576042399999999 0.00464625 1.0000\n Sr Sr22 1.0 0.00464625 0.7988213599999998 0.5576042399999999 1.0000\n Sr Sr23 1.0 0.5576042399999999 0.00464625 0.7988213599999998 1.0000\n Sr Sr24 1.0 0.94239576 0.99535375 0.29882136 1.0000\n Sr Sr25 1.0 0.50464625 0.70117864 0.44239576 1.0000\n Sr Sr26 1.0 0.44239576 0.50464625 0.70117864 1.0000\n Sr Sr27 1.0 0.4953537499999999 0.20117863999999994 0.05760424 1.0000\n Sr Sr28 1.0 0.99535375 0.29882136 0.94239576 1.0000\n Sr Sr29 1.0 0.05760424 0.4953537499999999 0.20117863999999994 1.0000\n Sr Sr30 1.0 0.29882136 0.94239576 0.99535375 1.0000\n Sr Sr31 1.0 0.20117863999999994 0.05760424 0.4953537499999999 1.0000\n Sr Sr32 1.0 0.70117864 0.44239576 0.50464625 1.0000\n Ga Ga1 1.0 0.43332093999999993 0.43332093999999993 0.43332093999999993 1.0000\n Ga Ga2 1.0 0.06667906 0.56667906 0.9333209399999998 1.0000\n Ga Ga3 1.0 0.9333209399999998 0.06667906 0.56667906 1.0000\n Ga Ga4 1.0 0.56667906 0.9333209399999998 0.06667906 1.0000\n Ga Ga5 1.0 0.7495851599999999 0.6874332 0.57964787 1.0000\n Ga Ga6 1.0 0.57964787 0.7495851599999999 0.6874332 1.0000\n Ga Ga7 1.0 0.6874332 0.57964787 0.7495851599999999 1.0000\n Ga Ga8 1.0 0.8125668 0.42035213 0.24958515999999992 1.0000\n Ga Ga9 1.0 0.07964787 0.75041484 0.3125667999999999 1.0000\n Ga Ga10 1.0 0.3125667999999999 0.07964787 0.75041484 1.0000\n Ga Ga11 1.0 0.9203521299999998 0.25041484 0.1874332 1.0000\n Ga Ga12 1.0 0.42035213 0.24958515999999992 0.8125668 1.0000\n Ga Ga13 1.0 0.1874332 0.9203521299999998 0.25041484 1.0000\n Ga Ga14 1.0 0.24958515999999992 0.8125668 0.42035213 1.0000\n Ga Ga15 1.0 0.25041484 0.1874332 0.9203521299999998 1.0000\n Ga Ga16 1.0 0.75041484 0.3125667999999999 0.07964787 1.0000\n Ga Ga17 1.0 0.75534598 0.19351464 0.57444299 1.0000\n Ga Ga18 1.0 0.57444299 0.75534598 0.19351464 1.0000\n Ga Ga19 1.0 0.19351464 0.57444299 0.75534598 1.0000\n Ga Ga20 1.0 0.30648535999999993 0.42555701 0.25534598 1.0000\n Ga Ga21 1.0 0.07444299 0.74465402 0.8064853599999999 1.0000\n Ga Ga22 1.0 0.8064853599999999 0.07444299 0.74465402 1.0000\n Ga Ga23 1.0 0.9255570099999999 0.24465401999999992 0.69351464 1.0000\n Ga Ga24 1.0 0.42555701 0.25534598 0.30648535999999993 1.0000\n Ga Ga25 1.0 0.69351464 0.9255570099999999 0.24465401999999992 1.0000\n Ga Ga26 1.0 0.25534598 0.30648535999999993 0.42555701 1.0000\n Ga Ga27 1.0 0.24465401999999992 0.69351464 0.9255570099999999 1.0000\n Ga Ga28 1.0 0.74465402 0.8064853599999999 0.07444299 1.0000\n Cl Cl1 1.0 0.3511042399999999 0.2073084475 0.5519949166399998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4569d74b-dbd0-4c0d-abb3-fb4211adc5b3", "mp_id": "mp-661715", "action_prompt": "Insert a Md atom in the line between atoms at indices 3 and 0, and the inserted atom must be 2.70 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2\n_chemical_formula_sum \"Ti2 S2 Cl12 O2\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2S2Cl12O2Md\n_chemical_formula_sum \"Ti2 S2 Cl12 O2 Md1\"\n_cell_length_a 6.632096\n_cell_length_b 8.1887806\n_cell_length_c 11.22515027\n_cell_angle_alpha 108.50382951\n_cell_angle_beta 91.38155874\n_cell_angle_gamma 113.71642866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.07283299999999981 0.9095779999999997 0.857587 1.0000\n Ti Ti2 1.0 0.9271669999999999 0.090422 0.142413 1.0000\n S S1 1.0 0.05459599999999982 0.7236249999999996 0.299933 1.0000\n S S2 1.0 0.9454039999999999 0.2763749999999999 0.700067 1.0000\n Cl Cl1 1.0 0.80463 0.693683 0.807631 1.0000\n Cl Cl2 1.0 0.733892 0.4993079999999998 0.326866 1.0000\n Cl Cl3 1.0 0.969804 0.745619 0.483415 1.0000\n Cl Cl4 1.0 0.745187 0.830857 0.060083 1.0000\n Cl Cl5 1.0 0.030195999999999945 0.2543809999999999 0.516585 1.0000\n Cl Cl6 1.0 0.6326709999999998 0.9322969999999997 0.333153 1.0000\n Cl Cl7 1.0 0.19537 0.306317 0.192369 1.0000\n Cl Cl8 1.0 0.367329 0.06770299999999999 0.666847 1.0000\n Cl Cl9 1.0 0.25481300000000007 0.16914300000000004 0.9399170000000001 1.0000\n Cl Cl10 1.0 0.7811379999999999 0.258248 0.061096 1.0000\n Cl Cl11 1.0 0.266108 0.500692 0.673134 1.0000\n Cl Cl12 1.0 0.2188620000000001 0.741752 0.938904 1.0000\n O O1 1.0 0.916832 0.10802200000000003 0.786771 1.0000\n O O2 1.0 0.08316799999999998 0.891978 0.213229 1.0000\n Md Md1 1.0 0.6853778420000001 0.46506949399999986 0.74700796 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca0eda55-80bc-401e-bdd3-48ff5ad9fc10", "mp_id": "mp-573073", "action_prompt": "Insert a Au atom in the line between atoms at indices 58 and 16, and the inserted atom must be 2.59 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs14Cu12F38\n_chemical_formula_sum \"Cs14 Cu12 F38\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs14Cu12F38Au\n_chemical_formula_sum \"Cs14 Cu12 F38 Au1\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n Au Au1 1.0 0.3628368353 0.25975101214 0.6287252206799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "890fe9b3-ba99-4364-8be8-a3eddf47bc3a", "mp_id": "mp-1226157", "action_prompt": "Insert a Sg atom in the line between atoms at indices 10 and 17, and the inserted atom must be 1.01 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TiW3O12\n_chemical_formula_sum \"Cs2 Ti1 W3 O12\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TiW3O12Sg\n_chemical_formula_sum \"Cs2 Ti1 W3 O12 Sg1\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n Sg Sg1 1.0 0.8844169754399999 0.25633701888 0.8844169754400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ebd1dd5-8431-495b-adaa-5d34e4e0f425", "mp_id": "mp-1188640", "action_prompt": "Insert a Br atom in the line between atoms at indices 7 and 8, and the inserted atom must be 2.18 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr10Sn6As2\n_chemical_formula_sum \"Zr10 Sn6 As2\"\n_cell_length_a 8.66441951\n_cell_length_b 8.66441951\n_cell_length_c 5.95940015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.33333300000000016 0.0 1.0000\n Zr Zr2 1.0 0.3333329999999999 0.6666670000000001 0.0 1.0000\n Zr Zr3 1.0 0.3333329999999999 0.6666670000000001 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.666667 0.33333300000000016 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.73974416 0.7397441600000003 0.75 1.0000\n Zr Zr6 1.0 0.26025584 0.0 0.75 1.0000\n Zr Zr7 1.0 0.0 0.26025584 0.75 1.0000\n Zr Zr8 1.0 0.26025584 0.26025584 0.25 1.0000\n Zr Zr9 1.0 0.73974416 0.0 0.25 1.0000\n Zr Zr10 1.0 1.537630568340507e-16 0.7397441600000003 0.25 1.0000\n Sn Sn1 1.0 0.39603100999999996 0.3960310100000002 0.75 1.0000\n Sn Sn2 1.0 0.6039689899999997 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.60396899 0.75 1.0000\n Sn Sn4 1.0 0.6039689899999997 0.60396899 0.25 1.0000\n Sn Sn5 1.0 0.39603100999999996 0.0 0.25 1.0000\n Sn Sn6 1.0 7.688152841702535e-17 0.3960310100000002 0.25 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n As As2 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr10Sn6As2Br\n_chemical_formula_sum \"Zr10 Sn6 As2 Br1\"\n_cell_length_a 8.66441951\n_cell_length_b 8.66441951\n_cell_length_c 5.95940015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.666667 0.33333300000000016 0.0 1.0000\n Zr Zr2 1.0 0.3333329999999999 0.6666670000000001 0.0 1.0000\n Zr Zr3 1.0 0.3333329999999999 0.6666670000000001 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.666667 0.33333300000000016 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.73974416 0.7397441600000003 0.75 1.0000\n Zr Zr6 1.0 0.26025584 0.0 0.75 1.0000\n Zr Zr7 1.0 0.0 0.26025584 0.75 1.0000\n Zr Zr8 1.0 0.26025584 0.26025584 0.25 1.0000\n Zr Zr9 1.0 0.73974416 0.0 0.25 1.0000\n Zr Zr10 1.0 1.537630568340507e-16 0.7397441600000003 0.25 1.0000\n Sn Sn1 1.0 0.39603100999999996 0.3960310100000002 0.75 1.0000\n Sn Sn2 1.0 0.6039689899999997 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.60396899 0.75 1.0000\n Sn Sn4 1.0 0.6039689899999997 0.60396899 0.25 1.0000\n Sn Sn5 1.0 0.39603100999999996 0.0 0.25 1.0000\n Sn Sn6 1.0 7.688152841702535e-17 0.3960310100000002 0.25 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n As As2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Br Br1 1.0 0.44629730816 0.15927657408 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ea71183-0327-4619-988f-37c40beca22d", "mp_id": "mp-1175936", "action_prompt": "Insert a Rb atom in the line between atoms at indices 29 and 17, and the inserted atom must be 3.12 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.099906\n_cell_length_b 5.12897846\n_cell_length_c 11.64324019\n_cell_angle_alpha 91.01867296000002\n_cell_angle_beta 91.61613060000002\n_cell_angle_gamma 109.41195887000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.003982000000000013 0.501803 0.125333 1.0000\n Li Li2 1.0 0.499854 0.496898 0.24624900000000005 1.0000\n Li Li3 1.0 0.00650799999999996 0.5039719999999999 0.3709480000000001 1.0000\n Li Li4 1.0 0.49882799999999994 0.49894199999999994 0.502785 1.0000\n Li Li5 1.0 0.0007570000000000004 0.500552 0.62676 1.0000\n Li Li6 1.0 0.503654 0.502522 0.748367 1.0000\n Li Li7 1.0 0.992518 0.494827 0.8775520000000001 1.0000\n Li Li8 1.0 0.49521399999999993 0.501823 0.0023530000000000005 1.0000\n Li Li9 1.0 0.4981739999999999 0.0008590000000000027 0.12451300000000003 1.0000\n Mn Mn1 1.0 0.9985319999999999 0.9951509999999999 0.004158 1.0000\n Mn Mn2 1.0 0.004208000000000001 0.003889 0.497306 1.0000\n Co Co1 1.0 0.0027780000000000066 0.009378000000000003 0.24604400000000007 1.0000\n Co Co2 1.0 0.504486 0.004133999999999999 0.36512100000000003 1.0000\n Co Co3 1.0 0.500917 0.000285000000000003 0.6277170000000001 1.0000\n Co Co4 1.0 0.9936449999999999 0.9904259999999999 0.7502290000000003 1.0000\n Co Co5 1.0 0.493617 0.9931999999999999 0.8836340000000003 1.0000\n O O1 1.0 0.234814 0.771042 0.998378 1.0000\n O O2 1.0 0.7839909999999999 0.7760309999999999 0.126969 1.0000\n O O3 1.0 0.24493 0.78484 0.255376 1.0000\n O O4 1.0 0.776687 0.7832309999999999 0.366275 1.0000\n O O5 1.0 0.256992 0.778467 0.502989 1.0000\n O O6 1.0 0.750127 0.755843 0.6317370000000001 1.0000\n O O7 1.0 0.26130199999999987 0.772992 0.753125 1.0000\n O O8 1.0 0.7585729999999998 0.764344 0.88218 1.0000\n O O9 1.0 0.773973 0.222865 0.25135900000000005 1.0000\n O O10 1.0 0.252081 0.243736 0.360689 1.0000\n O O11 1.0 0.746277 0.224237 0.4957540000000001 1.0000\n O O12 1.0 0.232922 0.229085 0.624146 1.0000\n O O13 1.0 0.736205 0.22736199999999998 0.746802 1.0000\n O O14 1.0 0.222626 0.219255 0.884345 1.0000\n O O15 1.0 0.7507469999999998 0.219934 0.9945470000000002 1.0000\n O O16 1.0 0.220078 0.228075 0.126257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Rb\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Rb1\"\n_cell_length_a 5.099906\n_cell_length_b 5.12897846\n_cell_length_c 11.64324019\n_cell_angle_alpha 91.01867296000002\n_cell_angle_beta 91.61613060000002\n_cell_angle_gamma 109.41195887000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.003982000000000013 0.501803 0.125333 1.0000\n Li Li2 1.0 0.499854 0.496898 0.24624900000000005 1.0000\n Li Li3 1.0 0.00650799999999996 0.5039719999999999 0.3709480000000001 1.0000\n Li Li4 1.0 0.49882799999999994 0.49894199999999994 0.502785 1.0000\n Li Li5 1.0 0.0007570000000000004 0.500552 0.62676 1.0000\n Li Li6 1.0 0.503654 0.502522 0.748367 1.0000\n Li Li7 1.0 0.992518 0.494827 0.8775520000000001 1.0000\n Li Li8 1.0 0.49521399999999993 0.501823 0.0023530000000000005 1.0000\n Li Li9 1.0 0.4981739999999999 0.0008590000000000027 0.12451300000000003 1.0000\n Mn Mn1 1.0 0.9985319999999999 0.9951509999999999 0.004158 1.0000\n Mn Mn2 1.0 0.004208000000000001 0.003889 0.497306 1.0000\n Co Co1 1.0 0.0027780000000000066 0.009378000000000003 0.24604400000000007 1.0000\n Co Co2 1.0 0.504486 0.004133999999999999 0.36512100000000003 1.0000\n Co Co3 1.0 0.500917 0.000285000000000003 0.6277170000000001 1.0000\n Co Co4 1.0 0.9936449999999999 0.9904259999999999 0.7502290000000003 1.0000\n Co Co5 1.0 0.493617 0.9931999999999999 0.8836340000000003 1.0000\n O O1 1.0 0.234814 0.771042 0.998378 1.0000\n O O2 1.0 0.7839909999999999 0.7760309999999999 0.126969 1.0000\n O O3 1.0 0.24493 0.78484 0.255376 1.0000\n O O4 1.0 0.776687 0.7832309999999999 0.366275 1.0000\n O O5 1.0 0.256992 0.778467 0.502989 1.0000\n O O6 1.0 0.750127 0.755843 0.6317370000000001 1.0000\n O O7 1.0 0.26130199999999987 0.772992 0.753125 1.0000\n O O8 1.0 0.7585729999999998 0.764344 0.88218 1.0000\n O O9 1.0 0.773973 0.222865 0.25135900000000005 1.0000\n O O10 1.0 0.252081 0.243736 0.360689 1.0000\n O O11 1.0 0.746277 0.224237 0.4957540000000001 1.0000\n O O12 1.0 0.232922 0.229085 0.624146 1.0000\n O O13 1.0 0.736205 0.22736199999999998 0.746802 1.0000\n O O14 1.0 0.222626 0.219255 0.884345 1.0000\n O O15 1.0 0.7507469999999998 0.219934 0.9945470000000002 1.0000\n O O16 1.0 0.220078 0.228075 0.126257 1.0000\n Rb Rb1 1.0 0.40619235499999995 0.4013207519999999 0.636683048 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9aa7db48-8640-4fd5-9029-ba30daef0b93", "mp_id": "mp-1041494", "action_prompt": "Insert a Es atom in the line between atoms at indices 3 and 4, and the inserted atom must be 2.09 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Cu4O8\n_chemical_formula_sum \"Mg2 Cu4 O8\"\n_cell_length_a 5.86500225\n_cell_length_b 5.865002249999999\n_cell_length_c 5.865002250000001\n_cell_angle_alpha 118.43467495\n_cell_angle_beta 118.31981506999999\n_cell_angle_gamma 92.83448037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 4.732406644111503e-18 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.13555 0.88555 0.25 1.0000\n Cu Cu2 1.0 0.86445 0.1144500000000001 0.75 1.0000\n Cu Cu3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu4 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.737721 0.257953 0.020230999999999996 1.0000\n O O2 1.0 0.718497 0.242785 0.475713 1.0000\n O O3 1.0 0.737721 0.71749 0.479769 1.0000\n O O4 1.0 0.2670720000000001 0.242785 0.024287 1.0000\n O O5 1.0 0.7329280000000001 0.757215 0.975713 1.0000\n O O6 1.0 0.281503 0.757215 0.524287 1.0000\n O O7 1.0 0.262279 0.28251 0.520231 1.0000\n O O8 1.0 0.26227900000000004 0.742047 0.979769 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Cu4O8Es\n_chemical_formula_sum \"Mg2 Cu4 O8 Es1\"\n_cell_length_a 5.86500225\n_cell_length_b 5.865002249999999\n_cell_length_c 5.865002250000001\n_cell_angle_alpha 118.43467495\n_cell_angle_beta 118.31981506999999\n_cell_angle_gamma 92.83448037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 4.732406644111503e-18 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.13555 0.88555 0.25 1.0000\n Cu Cu2 1.0 0.86445 0.1144500000000001 0.75 1.0000\n Cu Cu3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu4 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.737721 0.257953 0.020230999999999996 1.0000\n O O2 1.0 0.718497 0.242785 0.475713 1.0000\n O O3 1.0 0.737721 0.71749 0.479769 1.0000\n O O4 1.0 0.2670720000000001 0.242785 0.024287 1.0000\n O O5 1.0 0.7329280000000001 0.757215 0.975713 1.0000\n O O6 1.0 0.281503 0.757215 0.524287 1.0000\n O O7 1.0 0.262279 0.28251 0.520231 1.0000\n O O8 1.0 0.26227900000000004 0.742047 0.979769 1.0000\n Es Es1 1.0 0.6486955999999999 0.046695600000000045 0.30600000000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "438a45a7-16fa-45be-80a1-bc42756d838a", "mp_id": "mp-1041677", "action_prompt": "Insert a Hs atom in the line between atoms at indices 18 and 2, and the inserted atom must be 2.98 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14\n_chemical_formula_sum \"Mg2 Sn2 P4 O14\"\n_cell_length_a 6.333439\n_cell_length_b 6.756872040000001\n_cell_length_c 6.9894803\n_cell_angle_alpha 86.90014498000001\n_cell_angle_beta 85.42612529\n_cell_angle_gamma 68.22380661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35534500000000013 0.677777 0.6599939999999997 1.0000\n Mg Mg2 1.0 0.6446550000000001 0.322223 0.340006 1.0000\n Sn Sn1 1.0 0.257138 0.12723400000000004 0.14406599999999997 1.0000\n Sn Sn2 1.0 0.742862 0.8727660000000002 0.8559339999999996 1.0000\n P P1 1.0 0.19195199999999998 0.662362 0.13650499999999993 1.0000\n P P2 1.0 0.8080480000000001 0.337638 0.8634949999999998 1.0000\n P P3 1.0 0.22495800000000007 0.230132 0.601548 1.0000\n P P4 1.0 0.7750420000000007 0.7698679999999999 0.3984519999999998 1.0000\n O O1 1.0 0.15046800000000002 0.722817 0.921878 1.0000\n O O2 1.0 0.8495320000000001 0.277183 0.078122 1.0000\n O O3 1.0 0.22595600000000005 0.830523 0.253432 1.0000\n O O4 1.0 0.7740440000000002 0.169477 0.746568 1.0000\n O O5 1.0 0.374239 0.442948 0.168253 1.0000\n O O6 1.0 0.625761 0.557052 0.8317469999999997 1.0000\n O O7 1.0 0.630011 0.629565 0.43347799999999986 1.0000\n O O8 1.0 0.369989 0.370435 0.566522 1.0000\n O O9 1.0 0.083814 0.23438499999999998 0.429206 1.0000\n O O10 1.0 0.9161860000000003 0.7656150000000002 0.5707939999999999 1.0000\n O O11 1.0 0.04803499999999999 0.352416 0.776715 1.0000\n O O12 1.0 0.647477 0.0007969999999999988 0.3282 1.0000\n O O13 1.0 0.352523 0.999203 0.6718 1.0000\n O O14 1.0 0.9519650000000004 0.6475839999999999 0.22328499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14Hs\n_chemical_formula_sum \"Mg2 Sn2 P4 O14 Hs1\"\n_cell_length_a 6.333439\n_cell_length_b 6.756872040000001\n_cell_length_c 6.9894803\n_cell_angle_alpha 86.90014498000001\n_cell_angle_beta 85.42612529\n_cell_angle_gamma 68.22380661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35534500000000013 0.677777 0.6599939999999997 1.0000\n Mg Mg2 1.0 0.6446550000000001 0.322223 0.340006 1.0000\n Sn Sn1 1.0 0.257138 0.12723400000000004 0.14406599999999997 1.0000\n Sn Sn2 1.0 0.742862 0.8727660000000002 0.8559339999999996 1.0000\n P P1 1.0 0.19195199999999998 0.662362 0.13650499999999993 1.0000\n P P2 1.0 0.8080480000000001 0.337638 0.8634949999999998 1.0000\n P P3 1.0 0.22495800000000007 0.230132 0.601548 1.0000\n P P4 1.0 0.7750420000000007 0.7698679999999999 0.3984519999999998 1.0000\n O O1 1.0 0.15046800000000002 0.722817 0.921878 1.0000\n O O2 1.0 0.8495320000000001 0.277183 0.078122 1.0000\n O O3 1.0 0.22595600000000005 0.830523 0.253432 1.0000\n O O4 1.0 0.7740440000000002 0.169477 0.746568 1.0000\n O O5 1.0 0.374239 0.442948 0.168253 1.0000\n O O6 1.0 0.625761 0.557052 0.8317469999999997 1.0000\n O O7 1.0 0.630011 0.629565 0.43347799999999986 1.0000\n O O8 1.0 0.369989 0.370435 0.566522 1.0000\n O O9 1.0 0.083814 0.23438499999999998 0.429206 1.0000\n O O10 1.0 0.9161860000000003 0.7656150000000002 0.5707939999999999 1.0000\n O O11 1.0 0.04803499999999999 0.352416 0.776715 1.0000\n O O12 1.0 0.647477 0.0007969999999999988 0.3282 1.0000\n O O13 1.0 0.352523 0.999203 0.6718 1.0000\n O O14 1.0 0.9519650000000004 0.6475839999999999 0.22328499999999998 1.0000\n Hs Hs1 1.0 0.181024508 0.209200248 0.374350236 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "676ed4d2-091c-4da6-a291-8d12d243246f", "mp_id": "mp-561179", "action_prompt": "Insert a Y atom in the line between atoms at indices 1 and 19, and the inserted atom must be 11.52 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu4I4O8\n_chemical_formula_sum \"Ba8 Cu4 I4 O8\"\n_cell_length_a 4.44409499\n_cell_length_b 11.08544927\n_cell_length_c 14.130622020000002\n_cell_angle_alpha 88.26392371999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.09098597 0.67872029 1.0000\n Ba Ba2 1.0 0.25 0.29678841000000006 0.8932180699999996 1.0000\n Ba Ba3 1.0 0.75 0.16833679 0.14269117 1.0000\n Ba Ba4 1.0 0.75 0.70321159 0.10678193 1.0000\n Ba Ba5 1.0 0.25 0.90901403 0.32127970999999983 1.0000\n Ba Ba6 1.0 0.25 0.41938775 0.40434146 1.0000\n Ba Ba7 1.0 0.75 0.58061225 0.5956585399999997 1.0000\n Ba Ba8 1.0 0.25 0.8316632100000001 0.8573088299999999 1.0000\n Cu Cu1 1.0 0.25 0.33151376000000005 0.6524545399999997 1.0000\n Cu Cu2 1.0 0.75 0.66848624 0.34754546 1.0000\n Cu Cu3 1.0 0.25 0.9337156300000001 0.09197154999999997 1.0000\n Cu Cu4 1.0 0.75 0.06628437000000004 0.9080284499999997 1.0000\n I I1 1.0 0.75 0.15162390000000003 0.4121431999999998 1.0000\n I I2 1.0 0.25 0.43565499 0.14240304999999995 1.0000\n I I3 1.0 0.75 0.56434501 0.8575969499999999 1.0000\n I I4 1.0 0.25 0.8483761 0.5878568 1.0000\n O O1 1.0 0.75 0.94402412 0.8271237599999997 1.0000\n O O2 1.0 0.75 0.53325471 0.4189343699999999 1.0000\n O O3 1.0 0.75 0.80229027 0.27270211 1.0000\n O O4 1.0 0.25 0.7906226400000002 0.03522773 1.0000\n O O5 1.0 0.25 0.46674529000000003 0.5810656299999998 1.0000\n O O6 1.0 0.25 0.19770973 0.72729789 1.0000\n O O7 1.0 0.75 0.20937736 0.9647722699999998 1.0000\n O O8 1.0 0.25 0.05597588 0.1728762399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu4I4O8Y\n_chemical_formula_sum \"Ba8 Cu4 I4 O8 Y1\"\n_cell_length_a 4.44409499\n_cell_length_b 11.08544927\n_cell_length_c 14.130622020000002\n_cell_angle_alpha 88.26392371999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.09098597 0.67872029 1.0000\n Ba Ba2 1.0 0.25 0.29678841000000006 0.8932180699999996 1.0000\n Ba Ba3 1.0 0.75 0.16833679 0.14269117 1.0000\n Ba Ba4 1.0 0.75 0.70321159 0.10678193 1.0000\n Ba Ba5 1.0 0.25 0.90901403 0.32127970999999983 1.0000\n Ba Ba6 1.0 0.25 0.41938775 0.40434146 1.0000\n Ba Ba7 1.0 0.75 0.58061225 0.5956585399999997 1.0000\n Ba Ba8 1.0 0.25 0.8316632100000001 0.8573088299999999 1.0000\n Cu Cu1 1.0 0.25 0.33151376000000005 0.6524545399999997 1.0000\n Cu Cu2 1.0 0.75 0.66848624 0.34754546 1.0000\n Cu Cu3 1.0 0.25 0.9337156300000001 0.09197154999999997 1.0000\n Cu Cu4 1.0 0.75 0.06628437000000004 0.9080284499999997 1.0000\n I I1 1.0 0.75 0.15162390000000003 0.4121431999999998 1.0000\n I I2 1.0 0.25 0.43565499 0.14240304999999995 1.0000\n I I3 1.0 0.75 0.56434501 0.8575969499999999 1.0000\n I I4 1.0 0.25 0.8483761 0.5878568 1.0000\n O O1 1.0 0.75 0.94402412 0.8271237599999997 1.0000\n O O2 1.0 0.75 0.53325471 0.4189343699999999 1.0000\n O O3 1.0 0.75 0.80229027 0.27270211 1.0000\n O O4 1.0 0.25 0.7906226400000002 0.03522773 1.0000\n O O5 1.0 0.25 0.46674529000000003 0.5810656299999998 1.0000\n O O6 1.0 0.25 0.19770973 0.72729789 1.0000\n O O7 1.0 0.75 0.20937736 0.9647722699999998 1.0000\n O O8 1.0 0.25 0.05597588 0.1728762399999999 1.0000\n Y Y1 1.0 0.25 0.7293871954800002 0.14161853215999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2fdd547-4989-4ea1-8a36-ce03f137cb4a", "mp_id": "mp-755245", "action_prompt": "Insert a Lr atom in the line between atoms at indices 0 and 4, and the inserted atom must be 0.82 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Cu2P2O8\n_chemical_formula_sum \"Li2 Cu2 P2 O8\"\n_cell_length_a 4.90395103\n_cell_length_b 4.90395103\n_cell_length_c 6.273712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.44416986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.674316 0.325684 0.75 1.0000\n Li Li2 1.0 0.32568400000000003 0.674316 0.24999999999999992 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999983 1.0000\n P P1 1.0 0.652517 0.347483 0.24999999999999992 1.0000\n P P2 1.0 0.34748299999999993 0.652517 0.75 1.0000\n O O1 1.0 0.759622 0.24037799999999998 0.046495 1.0000\n O O2 1.0 0.759622 0.24037799999999998 0.45350499999999994 1.0000\n O O3 1.0 0.310509 0.24264400000000003 0.24999999999999992 1.0000\n O O4 1.0 0.242644 0.310509 0.75 1.0000\n O O5 1.0 0.7573559999999999 0.689491 0.24999999999999992 1.0000\n O O6 1.0 0.6894909999999999 0.757356 0.75 1.0000\n O O7 1.0 0.24037799999999998 0.759622 0.953505 1.0000\n O O8 1.0 0.24037799999999998 0.759622 0.546495 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Cu2P2O8Lr\n_chemical_formula_sum \"Li2 Cu2 P2 O8 Lr1\"\n_cell_length_a 4.90395103\n_cell_length_b 4.90395103\n_cell_length_c 6.273712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.44416986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.674316 0.325684 0.75 1.0000\n Li Li2 1.0 0.32568400000000003 0.674316 0.24999999999999992 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999983 1.0000\n P P1 1.0 0.652517 0.347483 0.24999999999999992 1.0000\n P P2 1.0 0.34748299999999993 0.652517 0.75 1.0000\n O O1 1.0 0.759622 0.24037799999999998 0.046495 1.0000\n O O2 1.0 0.759622 0.24037799999999998 0.45350499999999994 1.0000\n O O3 1.0 0.310509 0.24264400000000003 0.24999999999999992 1.0000\n O O4 1.0 0.242644 0.310509 0.75 1.0000\n O O5 1.0 0.7573559999999999 0.689491 0.24999999999999992 1.0000\n O O6 1.0 0.6894909999999999 0.757356 0.75 1.0000\n O O7 1.0 0.24037799999999998 0.759622 0.953505 1.0000\n O O8 1.0 0.24037799999999998 0.759622 0.546495 1.0000\n Lr Lr1 1.0 0.668604662 0.331395338 0.6189999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "717187a8-c4e1-47a3-b9e8-dc9c823d0acf", "mp_id": "mp-1042982", "action_prompt": "Insert a Nd atom in the line between atoms at indices 11 and 37, and the inserted atom must be 5.51 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ti4Ge8O24\n_chemical_formula_sum \"Ca4 Ti4 Ge8 O24\"\n_cell_length_a 8.694751\n_cell_length_b 5.417338\n_cell_length_c 12.18759108\n_cell_angle_alpha 77.25828107\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.417642 0.520873 0.262359 1.0000\n Ca Ca2 1.0 0.917642 0.979127 0.7376410000000001 1.0000\n Ca Ca3 1.0 0.582358 0.4791269999999999 0.7376410000000001 1.0000\n Ca Ca4 1.0 0.082358 0.020873000000000006 0.262359 1.0000\n Ti Ti1 1.0 0.664263 0.018787999999999985 0.279858 1.0000\n Ti Ti2 1.0 0.164263 0.48121199999999986 0.720142 1.0000\n Ti Ti3 1.0 0.335737 0.9812119999999998 0.720142 1.0000\n Ti Ti4 1.0 0.8357369999999997 0.518788 0.279858 1.0000\n Ge Ge1 1.0 0.367429 0.16730399999999998 0.06995800000000002 1.0000\n Ge Ge2 1.0 0.867429 0.3326959999999999 0.9300420000000003 1.0000\n Ge Ge3 1.0 0.632571 0.8326959999999998 0.9300420000000003 1.0000\n Ge Ge4 1.0 0.132571 0.667304 0.06995800000000002 1.0000\n Ge Ge5 1.0 0.352455 0.875207 0.4778930000000001 1.0000\n Ge Ge6 1.0 0.852455 0.624793 0.522107 1.0000\n Ge Ge7 1.0 0.647545 0.12479300000000002 0.522107 1.0000\n Ge Ge8 1.0 0.147545 0.3752069999999999 0.4778930000000001 1.0000\n O O1 1.0 0.252795 0.6513829999999999 0.402781 1.0000\n O O2 1.0 0.752795 0.848617 0.597219 1.0000\n O O3 1.0 0.747205 0.348617 0.597219 1.0000\n O O4 1.0 0.24720499999999998 0.151383 0.402781 1.0000\n O O5 1.0 0.27815 0.854562 0.14605700000000002 1.0000\n O O6 1.0 0.77815 0.6454379999999998 0.8539430000000002 1.0000\n O O7 1.0 0.72185 0.14543799999999985 0.8539430000000002 1.0000\n O O8 1.0 0.22185 0.35456199999999993 0.14605700000000002 1.0000\n O O9 1.0 0.9598600000000002 0.359198 0.4240230000000001 1.0000\n O O10 1.0 0.45986 0.14080199999999998 0.575977 1.0000\n O O11 1.0 0.04014 0.640802 0.575977 1.0000\n O O12 1.0 0.54014 0.8591979999999998 0.4240230000000001 1.0000\n O O13 1.0 0.992944 0.676541 0.19496300000000003 1.0000\n O O14 1.0 0.492944 0.823459 0.805037 1.0000\n O O15 1.0 0.007055999999999998 0.32345899999999994 0.805037 1.0000\n O O16 1.0 0.507056 0.17654099999999998 0.19496300000000003 1.0000\n O O17 1.0 0.335172 0.274821 0.779413 1.0000\n O O18 1.0 0.8351719999999998 0.22517899999999993 0.220587 1.0000\n O O19 1.0 0.664828 0.725179 0.220587 1.0000\n O O20 1.0 0.164828 0.774821 0.779413 1.0000\n O O21 1.0 0.34098 0.7002039999999998 0.618841 1.0000\n O O22 1.0 0.84098 0.7997959999999997 0.38115900000000014 1.0000\n O O23 1.0 0.65902 0.29979599999999995 0.38115900000000014 1.0000\n O O24 1.0 0.15902 0.200204 0.618841 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ti4Ge8O24Nd\n_chemical_formula_sum \"Ca4 Ti4 Ge8 O24 Nd1\"\n_cell_length_a 8.694751\n_cell_length_b 5.417338\n_cell_length_c 12.18759108\n_cell_angle_alpha 77.25828107\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.417642 0.520873 0.262359 1.0000\n Ca Ca2 1.0 0.917642 0.979127 0.7376410000000001 1.0000\n Ca Ca3 1.0 0.582358 0.4791269999999999 0.7376410000000001 1.0000\n Ca Ca4 1.0 0.082358 0.020873000000000006 0.262359 1.0000\n Ti Ti1 1.0 0.664263 0.018787999999999985 0.279858 1.0000\n Ti Ti2 1.0 0.164263 0.48121199999999986 0.720142 1.0000\n Ti Ti3 1.0 0.335737 0.9812119999999998 0.720142 1.0000\n Ti Ti4 1.0 0.8357369999999997 0.518788 0.279858 1.0000\n Ge Ge1 1.0 0.367429 0.16730399999999998 0.06995800000000002 1.0000\n Ge Ge2 1.0 0.867429 0.3326959999999999 0.9300420000000003 1.0000\n Ge Ge3 1.0 0.632571 0.8326959999999998 0.9300420000000003 1.0000\n Ge Ge4 1.0 0.132571 0.667304 0.06995800000000002 1.0000\n Ge Ge5 1.0 0.352455 0.875207 0.4778930000000001 1.0000\n Ge Ge6 1.0 0.852455 0.624793 0.522107 1.0000\n Ge Ge7 1.0 0.647545 0.12479300000000002 0.522107 1.0000\n Ge Ge8 1.0 0.147545 0.3752069999999999 0.4778930000000001 1.0000\n O O1 1.0 0.252795 0.6513829999999999 0.402781 1.0000\n O O2 1.0 0.752795 0.848617 0.597219 1.0000\n O O3 1.0 0.747205 0.348617 0.597219 1.0000\n O O4 1.0 0.24720499999999998 0.151383 0.402781 1.0000\n O O5 1.0 0.27815 0.854562 0.14605700000000002 1.0000\n O O6 1.0 0.77815 0.6454379999999998 0.8539430000000002 1.0000\n O O7 1.0 0.72185 0.14543799999999985 0.8539430000000002 1.0000\n O O8 1.0 0.22185 0.35456199999999993 0.14605700000000002 1.0000\n O O9 1.0 0.9598600000000002 0.359198 0.4240230000000001 1.0000\n O O10 1.0 0.45986 0.14080199999999998 0.575977 1.0000\n O O11 1.0 0.04014 0.640802 0.575977 1.0000\n O O12 1.0 0.54014 0.8591979999999998 0.4240230000000001 1.0000\n O O13 1.0 0.992944 0.676541 0.19496300000000003 1.0000\n O O14 1.0 0.492944 0.823459 0.805037 1.0000\n O O15 1.0 0.007055999999999998 0.32345899999999994 0.805037 1.0000\n O O16 1.0 0.507056 0.17654099999999998 0.19496300000000003 1.0000\n O O17 1.0 0.335172 0.274821 0.779413 1.0000\n O O18 1.0 0.8351719999999998 0.22517899999999993 0.220587 1.0000\n O O19 1.0 0.664828 0.725179 0.220587 1.0000\n O O20 1.0 0.164828 0.774821 0.779413 1.0000\n O O21 1.0 0.34098 0.7002039999999998 0.618841 1.0000\n O O22 1.0 0.84098 0.7997959999999997 0.38115900000000014 1.0000\n O O23 1.0 0.65902 0.29979599999999995 0.38115900000000014 1.0000\n O O24 1.0 0.15902 0.200204 0.618841 1.0000\n Nd Nd1 1.0 0.6638777499999999 0.7666729999999997 0.3033587500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f20b990-21b8-47fc-b5cc-131ee5b09aee", "mp_id": "mp-557730", "action_prompt": "Insert a He atom in the line between atoms at indices 1 and 11, and the inserted atom must be 7.93 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2P6O18\n_chemical_formula_sum \"Dy2 P6 O18\"\n_cell_length_a 7.85087047\n_cell_length_b 7.85087047\n_cell_length_c 10.04511306\n_cell_angle_alpha 56.61469013000001\n_cell_angle_beta 56.61469013000001\n_cell_angle_gamma 50.74411487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.21066204999999982 0.6767247700000001 0.75761217 1.0000\n Dy Dy2 1.0 0.6767247700000003 0.21066205000000005 0.25761217 1.0000\n P P1 1.0 0.18584978 0.3949245900000001 0.59502035 1.0000\n P P2 1.0 0.6195867100000001 0.78288284 0.98364437 1.0000\n P P3 1.0 0.18332456000000016 0.0069523700000001356 0.9230891699999997 1.0000\n P P4 1.0 0.3949245900000001 0.18584978 0.09502035 1.0000\n P P5 1.0 0.78288284 0.61958671 0.48364437 1.0000\n P P6 1.0 0.006952370000000072 0.1833245600000001 0.42308916999999985 1.0000\n O O1 1.0 0.24233961000000018 0.10256056 0.2792253 1.0000\n O O2 1.0 0.35147700000000026 0.2560771400000001 0.47738024999999984 1.0000\n O O3 1.0 0.9472720599999997 0.5742608900000004 0.55720028 1.0000\n O O4 1.0 0.44089534000000014 0.9449441799999999 0.88100662 1.0000\n O O5 1.0 0.5227001400000001 0.26159544 0.09948038999999996 1.0000\n O O6 1.0 0.25607714000000004 0.3514770000000001 0.97738025 1.0000\n O O7 1.0 0.8539895299999998 0.7224559100000002 0.8599376399999996 1.0000\n O O8 1.0 0.82960196 0.19080043000000005 0.40150958 1.0000\n O O9 1.0 0.2615954399999998 0.5227001400000003 0.59948039 1.0000\n O O10 1.0 0.035374409999999995 0.05814962000000003 0.08484902999999996 1.0000\n O O11 1.0 0.56986757 0.5915275400000001 0.12494486999999996 1.0000\n O O12 1.0 0.7224559100000001 0.85398953 0.35993763999999984 1.0000\n O O13 1.0 0.19080043000000024 0.8296019600000002 0.9015095799999997 1.0000\n O O14 1.0 0.5915275400000001 0.5698675700000003 0.62494487 1.0000\n O O15 1.0 0.10256056000000004 0.24233961 0.7792253 1.0000\n O O16 1.0 0.05814961999999998 0.03537441 0.58484903 1.0000\n O O17 1.0 0.9449441800000005 0.4408953400000002 0.38100662 1.0000\n O O18 1.0 0.57426089 0.94727206 0.05720027999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2P6O18He\n_chemical_formula_sum \"Dy2 P6 O18 He1\"\n_cell_length_a 7.85087047\n_cell_length_b 7.85087047\n_cell_length_c 10.04511306\n_cell_angle_alpha 56.61469013000001\n_cell_angle_beta 56.61469013000001\n_cell_angle_gamma 50.74411487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.21066204999999982 0.6767247700000001 0.75761217 1.0000\n Dy Dy2 1.0 0.6767247700000003 0.21066205000000005 0.25761217 1.0000\n P P1 1.0 0.18584978 0.3949245900000001 0.59502035 1.0000\n P P2 1.0 0.6195867100000001 0.78288284 0.98364437 1.0000\n P P3 1.0 0.18332456000000016 0.0069523700000001356 0.9230891699999997 1.0000\n P P4 1.0 0.3949245900000001 0.18584978 0.09502035 1.0000\n P P5 1.0 0.78288284 0.61958671 0.48364437 1.0000\n P P6 1.0 0.006952370000000072 0.1833245600000001 0.42308916999999985 1.0000\n O O1 1.0 0.24233961000000018 0.10256056 0.2792253 1.0000\n O O2 1.0 0.35147700000000026 0.2560771400000001 0.47738024999999984 1.0000\n O O3 1.0 0.9472720599999997 0.5742608900000004 0.55720028 1.0000\n O O4 1.0 0.44089534000000014 0.9449441799999999 0.88100662 1.0000\n O O5 1.0 0.5227001400000001 0.26159544 0.09948038999999996 1.0000\n O O6 1.0 0.25607714000000004 0.3514770000000001 0.97738025 1.0000\n O O7 1.0 0.8539895299999998 0.7224559100000002 0.8599376399999996 1.0000\n O O8 1.0 0.82960196 0.19080043000000005 0.40150958 1.0000\n O O9 1.0 0.2615954399999998 0.5227001400000003 0.59948039 1.0000\n O O10 1.0 0.035374409999999995 0.05814962000000003 0.08484902999999996 1.0000\n O O11 1.0 0.56986757 0.5915275400000001 0.12494486999999996 1.0000\n O O12 1.0 0.7224559100000001 0.85398953 0.35993763999999984 1.0000\n O O13 1.0 0.19080043000000024 0.8296019600000002 0.9015095799999997 1.0000\n O O14 1.0 0.5915275400000001 0.5698675700000003 0.62494487 1.0000\n O O15 1.0 0.10256056000000004 0.24233961 0.7792253 1.0000\n O O16 1.0 0.05814961999999998 0.03537441 0.58484903 1.0000\n O O17 1.0 0.9449441800000005 0.4408953400000002 0.38100662 1.0000\n O O18 1.0 0.57426089 0.94727206 0.05720027999999998 1.0000\n He He1 1.0 0.47886387823000015 0.8267247570700001 0.7806401135499998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87104ec6-8365-4835-aedd-0a92386e26b6", "mp_id": "mp-1225213", "action_prompt": "Insert a B atom in the line between atoms at indices 11 and 1, and the inserted atom must be 6.66 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd16Mg2Al2Ni4\n_chemical_formula_sum \"Gd16 Mg2 Al2 Ni4\"\n_cell_length_a 9.63804673\n_cell_length_b 9.64592505\n_cell_length_c 9.63761693\n_cell_angle_alpha 89.97712148\n_cell_angle_beta 59.58567098\n_cell_angle_gamma 119.59453814\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.69300468 0.3479557 0.9574489 1.0000\n Gd Gd2 1.0 0.30575952 0.34812651999999983 0.34567683 1.0000\n Gd Gd3 1.0 0.3017899700000001 0.9547455799999999 0.34725271 1.0000\n Gd Gd4 1.0 0.69808446 0.35121015 0.34836822 1.0000\n Gd Gd5 1.0 0.37954417000000007 0.19036221 0.81084719 1.0000\n Gd Gd6 1.0 0.99887033 0.8100393299999998 0.8099980500000004 1.0000\n Gd Gd7 1.0 0.001866319999999921 0.18702922999999982 0.81345939 1.0000\n Gd Gd8 1.0 0.6201635399999996 0.8092106299999997 0.18785035000000008 1.0000\n Gd Gd9 1.0 0.0008437199999999272 0.18975461999999996 0.18989865000000009 1.0000\n Gd Gd10 1.0 0.0011881899999999779 0.8070474 0.19329077 1.0000\n Gd Gd11 1.0 0.1287993199999997 0.5637734299999997 0.9397188800000004 1.0000\n Gd Gd12 1.0 0.49592168999999975 0.9314145299999999 0.9404888600000002 1.0000\n Gd Gd13 1.0 0.4995222099999998 0.56457184 0.9372797300000003 1.0000\n Gd Gd14 1.0 0.8692915700000001 0.9307384799999999 0.56559699 1.0000\n Gd Gd15 1.0 0.50315301 0.56370778 0.56566793 1.0000\n Gd Gd16 1.0 0.49904249999999994 0.9342589499999999 0.56549845 1.0000\n Mg Mg1 1.0 0.8456129600000001 0.27191152 0.57447584 1.0000\n Mg Mg2 1.0 0.15439564 0.58075815 0.57340526 1.0000\n Al Al1 1.0 0.15524125 0.58099249 0.26308466 1.0000\n Al Al2 1.0 0.8461746599999997 0.5824176899999995 0.57200843 1.0000\n Ni Ni1 1.0 0.28440901 0.1411544899999999 0.57330718 1.0000\n Ni Ni2 1.0 0.71591927 0.14252907 0.14209558 1.0000\n Ni Ni3 1.0 0.71820839 0.57460819 0.14136879 1.0000\n Ni Ni4 1.0 0.28319362 0.14168203 0.14191236 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd16Mg2Al2Ni4B\n_chemical_formula_sum \"Gd16 Mg2 Al2 Ni4 B1\"\n_cell_length_a 9.63804673\n_cell_length_b 9.64592505\n_cell_length_c 9.63761693\n_cell_angle_alpha 89.97712148\n_cell_angle_beta 59.58567098\n_cell_angle_gamma 119.59453814\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.69300468 0.3479557 0.9574489 1.0000\n Gd Gd2 1.0 0.30575952 0.34812651999999983 0.34567683 1.0000\n Gd Gd3 1.0 0.3017899700000001 0.9547455799999999 0.34725271 1.0000\n Gd Gd4 1.0 0.69808446 0.35121015 0.34836822 1.0000\n Gd Gd5 1.0 0.37954417000000007 0.19036221 0.81084719 1.0000\n Gd Gd6 1.0 0.99887033 0.8100393299999998 0.8099980500000004 1.0000\n Gd Gd7 1.0 0.001866319999999921 0.18702922999999982 0.81345939 1.0000\n Gd Gd8 1.0 0.6201635399999996 0.8092106299999997 0.18785035000000008 1.0000\n Gd Gd9 1.0 0.0008437199999999272 0.18975461999999996 0.18989865000000009 1.0000\n Gd Gd10 1.0 0.0011881899999999779 0.8070474 0.19329077 1.0000\n Gd Gd11 1.0 0.1287993199999997 0.5637734299999997 0.9397188800000004 1.0000\n Gd Gd12 1.0 0.49592168999999975 0.9314145299999999 0.9404888600000002 1.0000\n Gd Gd13 1.0 0.4995222099999998 0.56457184 0.9372797300000003 1.0000\n Gd Gd14 1.0 0.8692915700000001 0.9307384799999999 0.56559699 1.0000\n Gd Gd15 1.0 0.50315301 0.56370778 0.56566793 1.0000\n Gd Gd16 1.0 0.49904249999999994 0.9342589499999999 0.56549845 1.0000\n Mg Mg1 1.0 0.8456129600000001 0.27191152 0.57447584 1.0000\n Mg Mg2 1.0 0.15439564 0.58075815 0.57340526 1.0000\n Al Al1 1.0 0.15524125 0.58099249 0.26308466 1.0000\n Al Al2 1.0 0.8461746599999997 0.5824176899999995 0.57200843 1.0000\n Ni Ni1 1.0 0.28440901 0.1411544899999999 0.57330718 1.0000\n Ni Ni2 1.0 0.71591927 0.14252907 0.14209558 1.0000\n Ni Ni3 1.0 0.71820839 0.57460819 0.14136879 1.0000\n Ni Ni4 1.0 0.28319362 0.14168203 0.14191236 1.0000\n B B1 1.0 0.34284114315 0.46186768194999983 0.46166517585 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83bd8528-5b07-432b-a2f6-ce99a37c9b6a", "mp_id": "mp-1195660", "action_prompt": "Insert a Ga atom in the line between atoms at indices 20 and 18, and the inserted atom must be 0.58 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48\n_chemical_formula_sum \"Ba8 Ga2 B20 H14 O48\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48Ga\n_chemical_formula_sum \"Ba8 Ga3 B20 H14 O48\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n Ga Ga3 1.0 0.4394572800000001 0.15937623999999997 0.7340222 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdd81763-ad01-4284-8a4e-fa75940b35c9", "mp_id": "mp-1220398", "action_prompt": "Insert a No atom in the line between atoms at indices 6 and 4, and the inserted atom must be 3.62 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Mo2S6\n_chemical_formula_sum \"Nb2 Mo2 S6\"\n_cell_length_a 3.28209\n_cell_length_b 6.269142\n_cell_length_c 8.80014441\n_cell_angle_alpha 75.81521402\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.24999999999999992 0.6910270000000001 0.006357 1.0000\n Nb Nb2 1.0 0.7499999999999997 0.30897299999999994 0.9936430000000003 1.0000\n Mo Mo1 1.0 0.24999999999999992 0.8870229999999999 0.623613 1.0000\n Mo Mo2 1.0 0.7499999999999997 0.11297699999999992 0.3763870000000002 1.0000\n S S1 1.0 0.24999999999999992 0.029275999999999993 0.164148 1.0000\n S S2 1.0 0.7499999999999997 0.9707239999999999 0.8358520000000004 1.0000\n S S3 1.0 0.24999999999999992 0.49306599999999995 0.7977140000000004 1.0000\n S S4 1.0 0.7499999999999997 0.506934 0.20228600000000002 1.0000\n S S5 1.0 0.24999999999999992 0.26835299999999995 0.51414 1.0000\n S S6 1.0 0.7499999999999997 0.731647 0.48586000000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Mo2S6No\n_chemical_formula_sum \"Nb2 Mo2 S6 No1\"\n_cell_length_a 3.28209\n_cell_length_b 6.269142\n_cell_length_c 8.80014441\n_cell_angle_alpha 75.81521402\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.24999999999999992 0.6910270000000001 0.006357 1.0000\n Nb Nb2 1.0 0.7499999999999997 0.30897299999999994 0.9936430000000003 1.0000\n Mo Mo1 1.0 0.24999999999999992 0.8870229999999999 0.623613 1.0000\n Mo Mo2 1.0 0.7499999999999997 0.11297699999999992 0.3763870000000002 1.0000\n S S1 1.0 0.24999999999999992 0.029275999999999993 0.164148 1.0000\n S S2 1.0 0.7499999999999997 0.9707239999999999 0.8358520000000004 1.0000\n S S3 1.0 0.24999999999999992 0.49306599999999995 0.7977140000000004 1.0000\n S S4 1.0 0.7499999999999997 0.506934 0.20228600000000002 1.0000\n S S5 1.0 0.24999999999999992 0.26835299999999995 0.51414 1.0000\n S S6 1.0 0.7499999999999997 0.731647 0.48586000000000007 1.0000\n No No1 1.0 0.24999999999999992 0.24957624999999992 0.4650918500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e578de2a-dc88-4b96-8d86-56d61b8bc23c", "mp_id": "mp-1358572", "action_prompt": "Insert a Ba atom in the line between atoms at indices 15 and 1, and the inserted atom must be 5.47 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr12O24\n_chemical_formula_sum \"Cr12 O24\"\n_cell_length_a 5.9435968\n_cell_length_b 5.94991424\n_cell_length_c 17.67472717\n_cell_angle_alpha 59.62416718\n_cell_angle_beta 59.74294971\n_cell_angle_gamma 59.995245370000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.49247299999999994 0.492343 0.165601 1.0000\n Cr Cr2 1.0 0.0021490000000001013 0.5014640000000002 0.49835699999999983 1.0000\n Cr Cr3 1.0 0.503974 0.501183 0.330746 1.0000\n Cr Cr4 1.0 0.49223200000000006 0.017446000000000014 0.165876 1.0000\n Cr Cr5 1.0 0.501409 0.5005920000000004 0.49870499999999984 1.0000\n Cr Cr6 1.0 0.017584000000000048 0.492578 0.165686 1.0000\n Cr Cr7 1.0 0.5018740000000002 0.505443 0.663958 1.0000\n Cr Cr8 1.0 0.5010150000000005 0.002286000000000171 0.49842199999999987 1.0000\n Cr Cr9 1.0 0.49681600000000037 0.4963510000000004 0.8325899999999997 1.0000\n Cr Cr10 1.0 0.4979680000000002 0.010927000000000022 0.830956 1.0000\n Cr Cr11 1.0 0.006034000000000175 0.49511600000000006 0.834374 1.0000\n Cr Cr12 1.0 0.8806310000000006 0.8779540000000006 0.9538059999999997 1.0000\n O O1 1.0 0.23555400000000004 0.236265 0.10646 1.0000\n O O2 1.0 0.23602 0.7088209999999999 0.106062 1.0000\n O O3 1.0 0.26177 0.26089500000000004 0.238598 1.0000\n O O4 1.0 0.708337 0.236209 0.106291 1.0000\n O O5 1.0 0.26956600000000025 0.2686490000000002 0.4221139999999998 1.0000\n O O6 1.0 0.3148760000000001 0.728713 0.24209799999999992 1.0000\n O O7 1.0 0.7504060000000001 0.751041 0.0824 1.0000\n O O8 1.0 0.7304550000000002 0.312745 0.242315 1.0000\n O O9 1.0 0.271156 0.6942030000000001 0.421415 1.0000\n O O10 1.0 0.2677729999999999 0.26887900000000003 0.565187 1.0000\n O O11 1.0 0.6959290000000001 0.2676600000000002 0.4225609999999999 1.0000\n O O12 1.0 0.7306700000000003 0.728729 0.242261 1.0000\n O O13 1.0 0.27070900000000025 0.2745090000000001 0.7527569999999998 1.0000\n O O14 1.0 0.3053830000000001 0.735311 0.575165 1.0000\n O O15 1.0 0.7341540000000001 0.7331080000000001 0.43290999999999996 1.0000\n O O16 1.0 0.7330200000000001 0.30640500000000015 0.5761279999999999 1.0000\n O O17 1.0 0.26591799999999977 0.26195000000000007 0.902726 1.0000\n O O18 1.0 0.27023700000000006 0.69796 0.753493 1.0000\n O O19 1.0 0.6982980000000001 0.27326399999999995 0.75261 1.0000\n O O20 1.0 0.734444 0.7348689999999999 0.575377 1.0000\n O O21 1.0 0.24564500000000056 0.7678960000000004 0.9062459999999997 1.0000\n O O22 1.0 0.7690020000000001 0.2464510000000001 0.9050229999999999 1.0000\n O O23 1.0 0.7172860000000001 0.7219719999999998 0.779992 1.0000\n O O24 1.0 0.7676329999999999 0.768217 0.905636 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr12O24Ba\n_chemical_formula_sum \"Cr12 O24 Ba1\"\n_cell_length_a 5.9435968\n_cell_length_b 5.94991424\n_cell_length_c 17.67472717\n_cell_angle_alpha 59.62416718\n_cell_angle_beta 59.74294971\n_cell_angle_gamma 59.995245370000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.49247299999999994 0.492343 0.165601 1.0000\n Cr Cr2 1.0 0.0021490000000001013 0.5014640000000002 0.49835699999999983 1.0000\n Cr Cr3 1.0 0.503974 0.501183 0.330746 1.0000\n Cr Cr4 1.0 0.49223200000000006 0.017446000000000014 0.165876 1.0000\n Cr Cr5 1.0 0.501409 0.5005920000000004 0.49870499999999984 1.0000\n Cr Cr6 1.0 0.017584000000000048 0.492578 0.165686 1.0000\n Cr Cr7 1.0 0.5018740000000002 0.505443 0.663958 1.0000\n Cr Cr8 1.0 0.5010150000000005 0.002286000000000171 0.49842199999999987 1.0000\n Cr Cr9 1.0 0.49681600000000037 0.4963510000000004 0.8325899999999997 1.0000\n Cr Cr10 1.0 0.4979680000000002 0.010927000000000022 0.830956 1.0000\n Cr Cr11 1.0 0.006034000000000175 0.49511600000000006 0.834374 1.0000\n Cr Cr12 1.0 0.8806310000000006 0.8779540000000006 0.9538059999999997 1.0000\n O O1 1.0 0.23555400000000004 0.236265 0.10646 1.0000\n O O2 1.0 0.23602 0.7088209999999999 0.106062 1.0000\n O O3 1.0 0.26177 0.26089500000000004 0.238598 1.0000\n O O4 1.0 0.708337 0.236209 0.106291 1.0000\n O O5 1.0 0.26956600000000025 0.2686490000000002 0.4221139999999998 1.0000\n O O6 1.0 0.3148760000000001 0.728713 0.24209799999999992 1.0000\n O O7 1.0 0.7504060000000001 0.751041 0.0824 1.0000\n O O8 1.0 0.7304550000000002 0.312745 0.242315 1.0000\n O O9 1.0 0.271156 0.6942030000000001 0.421415 1.0000\n O O10 1.0 0.2677729999999999 0.26887900000000003 0.565187 1.0000\n O O11 1.0 0.6959290000000001 0.2676600000000002 0.4225609999999999 1.0000\n O O12 1.0 0.7306700000000003 0.728729 0.242261 1.0000\n O O13 1.0 0.27070900000000025 0.2745090000000001 0.7527569999999998 1.0000\n O O14 1.0 0.3053830000000001 0.735311 0.575165 1.0000\n O O15 1.0 0.7341540000000001 0.7331080000000001 0.43290999999999996 1.0000\n O O16 1.0 0.7330200000000001 0.30640500000000015 0.5761279999999999 1.0000\n O O17 1.0 0.26591799999999977 0.26195000000000007 0.902726 1.0000\n O O18 1.0 0.27023700000000006 0.69796 0.753493 1.0000\n O O19 1.0 0.6982980000000001 0.27326399999999995 0.75261 1.0000\n O O20 1.0 0.734444 0.7348689999999999 0.575377 1.0000\n O O21 1.0 0.24564500000000056 0.7678960000000004 0.9062459999999997 1.0000\n O O22 1.0 0.7690020000000001 0.2464510000000001 0.9050229999999999 1.0000\n O O23 1.0 0.7172860000000001 0.7219719999999998 0.779992 1.0000\n O O24 1.0 0.7676329999999999 0.768217 0.905636 1.0000\n Ba Ba1 1.0 0.12078858399999999 0.4569011600000002 0.43248991199999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccb9d790-8f25-45ca-9614-34d234bcb017", "mp_id": "mp-1219272", "action_prompt": "Insert a Si atom in the line between atoms at indices 21 and 5, and the inserted atom must be 4.16 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4CrFe33C4\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4CrFe33C4Si\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4 Si1\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n Si Si1 1.0 0.607235038 0.32440618 0.22504799000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68ce744f-ac97-4faf-8342-f354a7b4084b", "mp_id": "mp-1041677", "action_prompt": "Insert a Dy atom in the line between atoms at indices 8 and 4, and the inserted atom must be 1.01 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14\n_chemical_formula_sum \"Mg2 Sn2 P4 O14\"\n_cell_length_a 6.333439\n_cell_length_b 6.756872040000001\n_cell_length_c 6.9894803\n_cell_angle_alpha 86.90014498000001\n_cell_angle_beta 85.42612529\n_cell_angle_gamma 68.22380661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35534500000000013 0.677777 0.6599939999999997 1.0000\n Mg Mg2 1.0 0.6446550000000001 0.322223 0.340006 1.0000\n Sn Sn1 1.0 0.257138 0.12723400000000004 0.14406599999999997 1.0000\n Sn Sn2 1.0 0.742862 0.8727660000000002 0.8559339999999996 1.0000\n P P1 1.0 0.19195199999999998 0.662362 0.13650499999999993 1.0000\n P P2 1.0 0.8080480000000001 0.337638 0.8634949999999998 1.0000\n P P3 1.0 0.22495800000000007 0.230132 0.601548 1.0000\n P P4 1.0 0.7750420000000007 0.7698679999999999 0.3984519999999998 1.0000\n O O1 1.0 0.15046800000000002 0.722817 0.921878 1.0000\n O O2 1.0 0.8495320000000001 0.277183 0.078122 1.0000\n O O3 1.0 0.22595600000000005 0.830523 0.253432 1.0000\n O O4 1.0 0.7740440000000002 0.169477 0.746568 1.0000\n O O5 1.0 0.374239 0.442948 0.168253 1.0000\n O O6 1.0 0.625761 0.557052 0.8317469999999997 1.0000\n O O7 1.0 0.630011 0.629565 0.43347799999999986 1.0000\n O O8 1.0 0.369989 0.370435 0.566522 1.0000\n O O9 1.0 0.083814 0.23438499999999998 0.429206 1.0000\n O O10 1.0 0.9161860000000003 0.7656150000000002 0.5707939999999999 1.0000\n O O11 1.0 0.04803499999999999 0.352416 0.776715 1.0000\n O O12 1.0 0.647477 0.0007969999999999988 0.3282 1.0000\n O O13 1.0 0.352523 0.999203 0.6718 1.0000\n O O14 1.0 0.9519650000000004 0.6475839999999999 0.22328499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sn2P4O14Dy\n_chemical_formula_sum \"Mg2 Sn2 P4 O14 Dy1\"\n_cell_length_a 6.333439\n_cell_length_b 6.756872040000001\n_cell_length_c 6.9894803\n_cell_angle_alpha 86.90014498000001\n_cell_angle_beta 85.42612529\n_cell_angle_gamma 68.22380661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35534500000000013 0.677777 0.6599939999999997 1.0000\n Mg Mg2 1.0 0.6446550000000001 0.322223 0.340006 1.0000\n Sn Sn1 1.0 0.257138 0.12723400000000004 0.14406599999999997 1.0000\n Sn Sn2 1.0 0.742862 0.8727660000000002 0.8559339999999996 1.0000\n P P1 1.0 0.19195199999999998 0.662362 0.13650499999999993 1.0000\n P P2 1.0 0.8080480000000001 0.337638 0.8634949999999998 1.0000\n P P3 1.0 0.22495800000000007 0.230132 0.601548 1.0000\n P P4 1.0 0.7750420000000007 0.7698679999999999 0.3984519999999998 1.0000\n O O1 1.0 0.15046800000000002 0.722817 0.921878 1.0000\n O O2 1.0 0.8495320000000001 0.277183 0.078122 1.0000\n O O3 1.0 0.22595600000000005 0.830523 0.253432 1.0000\n O O4 1.0 0.7740440000000002 0.169477 0.746568 1.0000\n O O5 1.0 0.374239 0.442948 0.168253 1.0000\n O O6 1.0 0.625761 0.557052 0.8317469999999997 1.0000\n O O7 1.0 0.630011 0.629565 0.43347799999999986 1.0000\n O O8 1.0 0.369989 0.370435 0.566522 1.0000\n O O9 1.0 0.083814 0.23438499999999998 0.429206 1.0000\n O O10 1.0 0.9161860000000003 0.7656150000000002 0.5707939999999999 1.0000\n O O11 1.0 0.04803499999999999 0.352416 0.776715 1.0000\n O O12 1.0 0.647477 0.0007969999999999988 0.3282 1.0000\n O O13 1.0 0.352523 0.999203 0.6718 1.0000\n O O14 1.0 0.9519650000000004 0.6475839999999999 0.22328499999999998 1.0000\n Dy Dy1 1.0 0.15805957199999998 0.7117537350000002 0.7781547409999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ecdaf0c-49b8-46f3-9bb3-6361488f7b3f", "mp_id": "mp-765137", "action_prompt": "Insert a Mo atom in the line between atoms at indices 72 and 58, and the inserted atom must be 2.73 angstrom from atom at 72 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10V6P16O58\n_chemical_formula_sum \"Li10 V6 P16 O58\"\n_cell_length_a 9.775976\n_cell_length_b 9.78511963\n_cell_length_c 14.093324310000002\n_cell_angle_alpha 89.79001539000001\n_cell_angle_beta 89.60093575\n_cell_angle_gamma 60.39273519999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.325189 0.33497 0.39201400000000014 1.0000\n Li Li2 1.0 0.22769499999999998 0.687421 0.057999 1.0000\n Li Li3 1.0 0.683286 0.090737 0.06192800000000001 1.0000\n Li Li4 1.0 0.326539 0.768442 0.44331800000000005 1.0000\n Li Li5 1.0 0.678281 0.22793 0.5632490000000001 1.0000\n Li Li6 1.0 0.311592 0.917473 0.934482 1.0000\n Li Li7 1.0 0.772076 0.321862 0.941492 1.0000\n Li Li8 1.0 0.900384 0.333309 0.441318 1.0000\n Li Li9 1.0 0.903757 0.770126 0.9386010000000004 1.0000\n Li Li10 1.0 0.010029999999999987 0.940213 0.510196 1.0000\n V V1 1.0 0.434066 0.568942 0.251765 1.0000\n V V2 1.0 0.5664400000000002 0.433585 0.751522 1.0000\n V V3 1.0 0.431041 0.004042 0.746331 1.0000\n V V4 1.0 0.5707649999999999 0.993164 0.25217600000000007 1.0000\n V V5 1.0 0.0008509999999999941 0.430975 0.2490390000000001 1.0000\n V V6 1.0 0.0012699999999999934 0.565344 0.7428700000000003 1.0000\n P P1 1.0 0.08409600000000003 0.231136 0.8378790000000004 1.0000\n P P2 1.0 0.221412 0.085973 0.337924 1.0000\n P P3 1.0 0.08454100000000005 0.693307 0.3445410000000001 1.0000\n P P4 1.0 0.336622 0.335669 0.130913 1.0000\n P P5 1.0 0.33447 0.332802 0.6292220000000003 1.0000\n P P6 1.0 0.22871499999999997 0.679016 0.8392740000000001 1.0000\n P P7 1.0 0.31620000000000004 0.771253 0.658121 1.0000\n P P8 1.0 0.679695 0.086844 0.844833 1.0000\n P P9 1.0 0.31616900000000003 0.916936 0.15315500000000004 1.0000\n P P10 1.0 0.679627 0.227467 0.340755 1.0000\n P P11 1.0 0.769136 0.32137 0.159723 1.0000\n P P12 1.0 0.671299 0.659918 0.371267 1.0000\n P P13 1.0 0.6681449999999997 0.66853 0.8686880000000003 1.0000\n P P14 1.0 0.913908 0.312927 0.6547060000000001 1.0000\n P P15 1.0 0.7793569999999999 0.916625 0.661353 1.0000\n P P16 1.0 0.9171290000000001 0.766879 0.1589750000000001 1.0000\n O O1 1.0 0.984477 0.237179 0.562166 1.0000\n O O2 1.0 0.07879899999999998 0.258895 0.340927 1.0000\n O O3 1.0 0.25551299999999993 0.992047 0.06023900000000002 1.0000\n O O4 1.0 0.25187 0.087176 0.8387380000000003 1.0000\n O O5 1.0 0.091282 0.384122 0.818493 1.0000\n O O6 1.0 0.187792 0.339589 0.18285300000000007 1.0000\n O O7 1.0 0.090046 0.53086 0.3340870000000002 1.0000\n O O8 1.0 0.002939000000000023 0.748831 0.06702600000000002 1.0000\n O O9 1.0 0.08040599999999998 0.660738 0.83987 1.0000\n O O10 1.0 0.324722 0.192526 0.6716560000000004 1.0000\n O O11 1.0 0.3720760000000001 0.100527 0.331785 1.0000\n O O12 1.0 0.18724399999999997 0.48578799999999994 0.673183 1.0000\n O O13 1.0 0.32043200000000005 0.350909 0.026515 1.0000\n O O14 1.0 0.327947 0.339768 0.523236 1.0000\n O O15 1.0 0.335503 0.485951 0.174076 1.0000\n O O16 1.0 0.52099 0.096819 0.822919 1.0000\n O O17 1.0 0.486324 0.185827 0.16686 1.0000\n O O18 1.0 0.25660600000000006 0.660771 0.34362 1.0000\n O O19 1.0 0.205624 0.788685 0.74891 1.0000\n O O20 1.0 0.228358 0.787562 0.568765 1.0000\n O O21 1.0 0.241387 0.756945 0.9281560000000003 1.0000\n O O22 1.0 0.37798799999999994 0.518762 0.821254 1.0000\n O O23 1.0 0.489113 0.325185 0.665127 1.0000\n O O24 1.0 0.33413899999999996 0.751381 0.16132700000000008 1.0000\n O O25 1.0 0.514914 0.374629 0.329111 1.0000\n O O26 1.0 0.656889 0.082201 0.335136 1.0000\n O O27 1.0 0.19844900000000001 0.01975 0.237882 1.0000\n O O28 1.0 0.21004299999999992 0.9897860000000002 0.41651000000000016 1.0000\n O O29 1.0 0.80466 0.003612 0.581762 1.0000\n O O30 1.0 0.3474650000000001 0.91064 0.66982 1.0000\n O O31 1.0 0.47006199999999987 0.616037 0.670048 1.0000\n O O32 1.0 0.661038 0.253498 0.843401 1.0000\n O O33 1.0 0.5173889999999999 0.66344 0.33035 1.0000\n O O34 1.0 0.621864 0.48099900000000007 0.175828 1.0000\n O O35 1.0 0.762415 0.24200699999999997 0.070499 1.0000\n O O36 1.0 0.762155 0.231678 0.429125 1.0000\n O O37 1.0 0.7875479999999999 0.209614 0.249403 1.0000\n O O38 1.0 0.744248 0.338803 0.6648250000000001 1.0000\n O O39 1.0 0.516538 0.815728 0.8316350000000002 1.0000\n O O40 1.0 0.474862 0.908358 0.180718 1.0000\n O O41 1.0 0.670015 0.515368 0.830788 1.0000\n O O42 1.0 0.6832259999999999 0.663759 0.9740430000000001 1.0000\n O O43 1.0 0.672468 0.642971 0.47594 1.0000\n O O44 1.0 0.818132 0.506402 0.3278730000000001 1.0000\n O O45 1.0 0.620524 0.922382 0.6660760000000001 1.0000\n O O46 1.0 0.673588 0.803444 0.328009 1.0000\n O O47 1.0 0.91864 0.339442 0.166218 1.0000\n O O48 1.0 0.008621 0.203126 0.741788 1.0000\n O O49 1.0 0.987613 0.24136600000000002 0.921567 1.0000\n O O50 1.0 0.910004 0.472819 0.670549 1.0000\n O O51 1.0 0.816165 0.670083 0.821506 1.0000\n O O52 1.0 0.9045950000000001 0.617642 0.182075 1.0000\n O O53 1.0 0.751769 0.913802 0.160086 1.0000\n O O54 1.0 0.751899 0.0004219999999999999 0.9355640000000003 1.0000\n O O55 1.0 0.7986179999999999 0.992195 0.7596530000000004 1.0000\n O O56 1.0 0.9174859999999999 0.743959 0.6654090000000003 1.0000\n O O57 1.0 0.9935249999999998 0.794515 0.42507300000000015 1.0000\n O O58 1.0 0.01254099999999999 0.785934 0.24435300000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10V6P16O58Mo\n_chemical_formula_sum \"Li10 V6 P16 O58 Mo1\"\n_cell_length_a 9.775976\n_cell_length_b 9.78511963\n_cell_length_c 14.093324310000002\n_cell_angle_alpha 89.79001539000001\n_cell_angle_beta 89.60093575\n_cell_angle_gamma 60.39273519999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.325189 0.33497 0.39201400000000014 1.0000\n Li Li2 1.0 0.22769499999999998 0.687421 0.057999 1.0000\n Li Li3 1.0 0.683286 0.090737 0.06192800000000001 1.0000\n Li Li4 1.0 0.326539 0.768442 0.44331800000000005 1.0000\n Li Li5 1.0 0.678281 0.22793 0.5632490000000001 1.0000\n Li Li6 1.0 0.311592 0.917473 0.934482 1.0000\n Li Li7 1.0 0.772076 0.321862 0.941492 1.0000\n Li Li8 1.0 0.900384 0.333309 0.441318 1.0000\n Li Li9 1.0 0.903757 0.770126 0.9386010000000004 1.0000\n Li Li10 1.0 0.010029999999999987 0.940213 0.510196 1.0000\n V V1 1.0 0.434066 0.568942 0.251765 1.0000\n V V2 1.0 0.5664400000000002 0.433585 0.751522 1.0000\n V V3 1.0 0.431041 0.004042 0.746331 1.0000\n V V4 1.0 0.5707649999999999 0.993164 0.25217600000000007 1.0000\n V V5 1.0 0.0008509999999999941 0.430975 0.2490390000000001 1.0000\n V V6 1.0 0.0012699999999999934 0.565344 0.7428700000000003 1.0000\n P P1 1.0 0.08409600000000003 0.231136 0.8378790000000004 1.0000\n P P2 1.0 0.221412 0.085973 0.337924 1.0000\n P P3 1.0 0.08454100000000005 0.693307 0.3445410000000001 1.0000\n P P4 1.0 0.336622 0.335669 0.130913 1.0000\n P P5 1.0 0.33447 0.332802 0.6292220000000003 1.0000\n P P6 1.0 0.22871499999999997 0.679016 0.8392740000000001 1.0000\n P P7 1.0 0.31620000000000004 0.771253 0.658121 1.0000\n P P8 1.0 0.679695 0.086844 0.844833 1.0000\n P P9 1.0 0.31616900000000003 0.916936 0.15315500000000004 1.0000\n P P10 1.0 0.679627 0.227467 0.340755 1.0000\n P P11 1.0 0.769136 0.32137 0.159723 1.0000\n P P12 1.0 0.671299 0.659918 0.371267 1.0000\n P P13 1.0 0.6681449999999997 0.66853 0.8686880000000003 1.0000\n P P14 1.0 0.913908 0.312927 0.6547060000000001 1.0000\n P P15 1.0 0.7793569999999999 0.916625 0.661353 1.0000\n P P16 1.0 0.9171290000000001 0.766879 0.1589750000000001 1.0000\n O O1 1.0 0.984477 0.237179 0.562166 1.0000\n O O2 1.0 0.07879899999999998 0.258895 0.340927 1.0000\n O O3 1.0 0.25551299999999993 0.992047 0.06023900000000002 1.0000\n O O4 1.0 0.25187 0.087176 0.8387380000000003 1.0000\n O O5 1.0 0.091282 0.384122 0.818493 1.0000\n O O6 1.0 0.187792 0.339589 0.18285300000000007 1.0000\n O O7 1.0 0.090046 0.53086 0.3340870000000002 1.0000\n O O8 1.0 0.002939000000000023 0.748831 0.06702600000000002 1.0000\n O O9 1.0 0.08040599999999998 0.660738 0.83987 1.0000\n O O10 1.0 0.324722 0.192526 0.6716560000000004 1.0000\n O O11 1.0 0.3720760000000001 0.100527 0.331785 1.0000\n O O12 1.0 0.18724399999999997 0.48578799999999994 0.673183 1.0000\n O O13 1.0 0.32043200000000005 0.350909 0.026515 1.0000\n O O14 1.0 0.327947 0.339768 0.523236 1.0000\n O O15 1.0 0.335503 0.485951 0.174076 1.0000\n O O16 1.0 0.52099 0.096819 0.822919 1.0000\n O O17 1.0 0.486324 0.185827 0.16686 1.0000\n O O18 1.0 0.25660600000000006 0.660771 0.34362 1.0000\n O O19 1.0 0.205624 0.788685 0.74891 1.0000\n O O20 1.0 0.228358 0.787562 0.568765 1.0000\n O O21 1.0 0.241387 0.756945 0.9281560000000003 1.0000\n O O22 1.0 0.37798799999999994 0.518762 0.821254 1.0000\n O O23 1.0 0.489113 0.325185 0.665127 1.0000\n O O24 1.0 0.33413899999999996 0.751381 0.16132700000000008 1.0000\n O O25 1.0 0.514914 0.374629 0.329111 1.0000\n O O26 1.0 0.656889 0.082201 0.335136 1.0000\n O O27 1.0 0.19844900000000001 0.01975 0.237882 1.0000\n O O28 1.0 0.21004299999999992 0.9897860000000002 0.41651000000000016 1.0000\n O O29 1.0 0.80466 0.003612 0.581762 1.0000\n O O30 1.0 0.3474650000000001 0.91064 0.66982 1.0000\n O O31 1.0 0.47006199999999987 0.616037 0.670048 1.0000\n O O32 1.0 0.661038 0.253498 0.843401 1.0000\n O O33 1.0 0.5173889999999999 0.66344 0.33035 1.0000\n O O34 1.0 0.621864 0.48099900000000007 0.175828 1.0000\n O O35 1.0 0.762415 0.24200699999999997 0.070499 1.0000\n O O36 1.0 0.762155 0.231678 0.429125 1.0000\n O O37 1.0 0.7875479999999999 0.209614 0.249403 1.0000\n O O38 1.0 0.744248 0.338803 0.6648250000000001 1.0000\n O O39 1.0 0.516538 0.815728 0.8316350000000002 1.0000\n O O40 1.0 0.474862 0.908358 0.180718 1.0000\n O O41 1.0 0.670015 0.515368 0.830788 1.0000\n O O42 1.0 0.6832259999999999 0.663759 0.9740430000000001 1.0000\n O O43 1.0 0.672468 0.642971 0.47594 1.0000\n O O44 1.0 0.818132 0.506402 0.3278730000000001 1.0000\n O O45 1.0 0.620524 0.922382 0.6660760000000001 1.0000\n O O46 1.0 0.673588 0.803444 0.328009 1.0000\n O O47 1.0 0.91864 0.339442 0.166218 1.0000\n O O48 1.0 0.008621 0.203126 0.741788 1.0000\n O O49 1.0 0.987613 0.24136600000000002 0.921567 1.0000\n O O50 1.0 0.910004 0.472819 0.670549 1.0000\n O O51 1.0 0.816165 0.670083 0.821506 1.0000\n O O52 1.0 0.9045950000000001 0.617642 0.182075 1.0000\n O O53 1.0 0.751769 0.913802 0.160086 1.0000\n O O54 1.0 0.751899 0.0004219999999999999 0.9355640000000003 1.0000\n O O55 1.0 0.7986179999999999 0.992195 0.7596530000000004 1.0000\n O O56 1.0 0.9174859999999999 0.743959 0.6654090000000003 1.0000\n O O57 1.0 0.9935249999999998 0.794515 0.42507300000000015 1.0000\n O O58 1.0 0.01254099999999999 0.785934 0.24435300000000004 1.0000\n Mo Mo1 1.0 0.5601401220000001 0.399889006 0.692640902 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4131fd1b-b26f-4025-8123-70e05ede3001", "mp_id": "mp-14215", "action_prompt": "Insert a Bi atom in the line between atoms at indices 66 and 62, and the inserted atom must be 3.48 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba32Ge8P32\n_chemical_formula_sum \"Ba32 Ge8 P32\"\n_cell_length_a 13.224191\n_cell_length_b 13.224191\n_cell_length_c 13.224191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9048989999999999 0.867716 0.644915 1.0000\n Ba Ba2 1.0 0.9048989999999999 0.132284 0.35508500000000004 1.0000\n Ba Ba3 1.0 0.867716 0.644915 0.9048989999999999 1.0000\n Ba Ba4 1.0 0.132284 0.644915 0.095101 1.0000\n Ba Ba5 1.0 0.644915 0.9048989999999999 0.867716 1.0000\n Ba Ba6 1.0 0.35508500000000004 0.095101 0.867716 1.0000\n Ba Ba7 1.0 0.595101 0.855085 0.367716 1.0000\n Ba Ba8 1.0 0.595101 0.144915 0.632284 1.0000\n Ba Ba9 1.0 0.404899 0.855085 0.632284 1.0000\n Ba Ba10 1.0 0.144915 0.632284 0.595101 1.0000\n Ba Ba11 1.0 0.632284 0.404899 0.855085 1.0000\n Ba Ba12 1.0 0.632284 0.595101 0.144915 1.0000\n Ba Ba13 1.0 0.855085 0.367716 0.595101 1.0000\n Ba Ba14 1.0 0.367716 0.595101 0.855085 1.0000\n Ba Ba15 1.0 0.855085 0.632284 0.404899 1.0000\n Ba Ba16 1.0 0.144915 0.367716 0.404899 1.0000\n Ba Ba17 1.0 0.367716 0.404899 0.144915 1.0000\n Ba Ba18 1.0 0.35508500000000004 0.9048989999999999 0.132284 1.0000\n Ba Ba19 1.0 0.644915 0.095101 0.132284 1.0000\n Ba Ba20 1.0 0.867716 0.35508500000000004 0.095101 1.0000\n Ba Ba21 1.0 0.132284 0.35508500000000004 0.9048989999999999 1.0000\n Ba Ba22 1.0 0.095101 0.132284 0.644915 1.0000\n Ba Ba23 1.0 0.095101 0.867716 0.35508500000000004 1.0000\n Ba Ba24 1.0 0.404899 0.144915 0.367716 1.0000\n Ba Ba25 1.0 0.144978 0.144978 0.144978 1.0000\n Ba Ba26 1.0 0.355022 0.6449780000000002 0.355022 1.0000\n Ba Ba27 1.0 0.6449780000000002 0.355022 0.355022 1.0000\n Ba Ba28 1.0 0.355022 0.355022 0.6449780000000002 1.0000\n Ba Ba29 1.0 0.144978 0.855022 0.855022 1.0000\n Ba Ba30 1.0 0.855022 0.855022 0.144978 1.0000\n Ba Ba31 1.0 0.855022 0.144978 0.855022 1.0000\n Ba Ba32 1.0 0.6449780000000002 0.6449780000000002 0.6449780000000002 1.0000\n Ge Ge1 1.0 0.75 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.75 0.0 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.25 0.0 1.0000\n Ge Ge4 1.0 0.0 0.49999999999999994 0.25 1.0000\n Ge Ge5 1.0 0.0 0.49999999999999994 0.75 1.0000\n Ge Ge6 1.0 0.25 0.0 0.49999999999999994 1.0000\n Ge Ge7 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.65097 0.896405 0.6121970000000001 1.0000\n P P2 1.0 0.65097 0.103595 0.387803 1.0000\n P P3 1.0 0.896405 0.6121970000000001 0.65097 1.0000\n P P4 1.0 0.103595 0.6121970000000001 0.34903 1.0000\n P P5 1.0 0.6121970000000001 0.65097 0.896405 1.0000\n P P6 1.0 0.387803 0.34903 0.896405 1.0000\n P P7 1.0 0.84903 0.887803 0.396405 1.0000\n P P8 1.0 0.84903 0.11219699999999999 0.603595 1.0000\n P P9 1.0 0.15097 0.887803 0.603595 1.0000\n P P10 1.0 0.11219699999999999 0.603595 0.84903 1.0000\n P P11 1.0 0.603595 0.15097 0.887803 1.0000\n P P12 1.0 0.603595 0.84903 0.11219699999999999 1.0000\n P P13 1.0 0.887803 0.396405 0.84903 1.0000\n P P14 1.0 0.396405 0.84903 0.887803 1.0000\n P P15 1.0 0.887803 0.603595 0.15097 1.0000\n P P16 1.0 0.11219699999999999 0.396405 0.15097 1.0000\n P P17 1.0 0.396405 0.15097 0.11219699999999999 1.0000\n P P18 1.0 0.387803 0.65097 0.103595 1.0000\n P P19 1.0 0.6121970000000001 0.34903 0.103595 1.0000\n P P20 1.0 0.896405 0.387803 0.34903 1.0000\n P P21 1.0 0.103595 0.387803 0.65097 1.0000\n P P22 1.0 0.34903 0.103595 0.6121970000000001 1.0000\n P P23 1.0 0.34903 0.896405 0.387803 1.0000\n P P24 1.0 0.15097 0.11219699999999999 0.396405 1.0000\n P P25 1.0 0.89546 0.89546 0.89546 1.0000\n P P26 1.0 0.60454 0.39546000000000003 0.60454 1.0000\n P P27 1.0 0.39546000000000003 0.60454 0.60454 1.0000\n P P28 1.0 0.60454 0.60454 0.39546000000000003 1.0000\n P P29 1.0 0.89546 0.10454 0.10454 1.0000\n P P30 1.0 0.10454 0.10454 0.89546 1.0000\n P P31 1.0 0.10454 0.89546 0.10454 1.0000\n P P32 1.0 0.39546000000000003 0.39546000000000003 0.39546000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba32Ge8P32Bi\n_chemical_formula_sum \"Ba32 Ge8 P32 Bi1\"\n_cell_length_a 13.224191\n_cell_length_b 13.224191\n_cell_length_c 13.224191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9048989999999999 0.867716 0.644915 1.0000\n Ba Ba2 1.0 0.9048989999999999 0.132284 0.35508500000000004 1.0000\n Ba Ba3 1.0 0.867716 0.644915 0.9048989999999999 1.0000\n Ba Ba4 1.0 0.132284 0.644915 0.095101 1.0000\n Ba Ba5 1.0 0.644915 0.9048989999999999 0.867716 1.0000\n Ba Ba6 1.0 0.35508500000000004 0.095101 0.867716 1.0000\n Ba Ba7 1.0 0.595101 0.855085 0.367716 1.0000\n Ba Ba8 1.0 0.595101 0.144915 0.632284 1.0000\n Ba Ba9 1.0 0.404899 0.855085 0.632284 1.0000\n Ba Ba10 1.0 0.144915 0.632284 0.595101 1.0000\n Ba Ba11 1.0 0.632284 0.404899 0.855085 1.0000\n Ba Ba12 1.0 0.632284 0.595101 0.144915 1.0000\n Ba Ba13 1.0 0.855085 0.367716 0.595101 1.0000\n Ba Ba14 1.0 0.367716 0.595101 0.855085 1.0000\n Ba Ba15 1.0 0.855085 0.632284 0.404899 1.0000\n Ba Ba16 1.0 0.144915 0.367716 0.404899 1.0000\n Ba Ba17 1.0 0.367716 0.404899 0.144915 1.0000\n Ba Ba18 1.0 0.35508500000000004 0.9048989999999999 0.132284 1.0000\n Ba Ba19 1.0 0.644915 0.095101 0.132284 1.0000\n Ba Ba20 1.0 0.867716 0.35508500000000004 0.095101 1.0000\n Ba Ba21 1.0 0.132284 0.35508500000000004 0.9048989999999999 1.0000\n Ba Ba22 1.0 0.095101 0.132284 0.644915 1.0000\n Ba Ba23 1.0 0.095101 0.867716 0.35508500000000004 1.0000\n Ba Ba24 1.0 0.404899 0.144915 0.367716 1.0000\n Ba Ba25 1.0 0.144978 0.144978 0.144978 1.0000\n Ba Ba26 1.0 0.355022 0.6449780000000002 0.355022 1.0000\n Ba Ba27 1.0 0.6449780000000002 0.355022 0.355022 1.0000\n Ba Ba28 1.0 0.355022 0.355022 0.6449780000000002 1.0000\n Ba Ba29 1.0 0.144978 0.855022 0.855022 1.0000\n Ba Ba30 1.0 0.855022 0.855022 0.144978 1.0000\n Ba Ba31 1.0 0.855022 0.144978 0.855022 1.0000\n Ba Ba32 1.0 0.6449780000000002 0.6449780000000002 0.6449780000000002 1.0000\n Ge Ge1 1.0 0.75 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.75 0.0 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.25 0.0 1.0000\n Ge Ge4 1.0 0.0 0.49999999999999994 0.25 1.0000\n Ge Ge5 1.0 0.0 0.49999999999999994 0.75 1.0000\n Ge Ge6 1.0 0.25 0.0 0.49999999999999994 1.0000\n Ge Ge7 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.65097 0.896405 0.6121970000000001 1.0000\n P P2 1.0 0.65097 0.103595 0.387803 1.0000\n P P3 1.0 0.896405 0.6121970000000001 0.65097 1.0000\n P P4 1.0 0.103595 0.6121970000000001 0.34903 1.0000\n P P5 1.0 0.6121970000000001 0.65097 0.896405 1.0000\n P P6 1.0 0.387803 0.34903 0.896405 1.0000\n P P7 1.0 0.84903 0.887803 0.396405 1.0000\n P P8 1.0 0.84903 0.11219699999999999 0.603595 1.0000\n P P9 1.0 0.15097 0.887803 0.603595 1.0000\n P P10 1.0 0.11219699999999999 0.603595 0.84903 1.0000\n P P11 1.0 0.603595 0.15097 0.887803 1.0000\n P P12 1.0 0.603595 0.84903 0.11219699999999999 1.0000\n P P13 1.0 0.887803 0.396405 0.84903 1.0000\n P P14 1.0 0.396405 0.84903 0.887803 1.0000\n P P15 1.0 0.887803 0.603595 0.15097 1.0000\n P P16 1.0 0.11219699999999999 0.396405 0.15097 1.0000\n P P17 1.0 0.396405 0.15097 0.11219699999999999 1.0000\n P P18 1.0 0.387803 0.65097 0.103595 1.0000\n P P19 1.0 0.6121970000000001 0.34903 0.103595 1.0000\n P P20 1.0 0.896405 0.387803 0.34903 1.0000\n P P21 1.0 0.103595 0.387803 0.65097 1.0000\n P P22 1.0 0.34903 0.103595 0.6121970000000001 1.0000\n P P23 1.0 0.34903 0.896405 0.387803 1.0000\n P P24 1.0 0.15097 0.11219699999999999 0.396405 1.0000\n P P25 1.0 0.89546 0.89546 0.89546 1.0000\n P P26 1.0 0.60454 0.39546000000000003 0.60454 1.0000\n P P27 1.0 0.39546000000000003 0.60454 0.60454 1.0000\n P P28 1.0 0.60454 0.60454 0.39546000000000003 1.0000\n P P29 1.0 0.89546 0.10454 0.10454 1.0000\n P P30 1.0 0.10454 0.10454 0.89546 1.0000\n P P31 1.0 0.10454 0.89546 0.10454 1.0000\n P P32 1.0 0.39546000000000003 0.39546000000000003 0.39546000000000003 1.0000\n Bi Bi1 1.0 0.36212326 0.8140990699999999 0.44892283400000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aeeb5b2b-0f53-48fb-95af-0b1740553859", "mp_id": "mp-1225501", "action_prompt": "Insert a Ar atom in the line between atoms at indices 17 and 18, and the inserted atom must be 6.00 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Al6Fe12\n_chemical_formula_sum \"Dy6 Al6 Fe12\"\n_cell_length_a 5.27242289\n_cell_length_b 5.27242289\n_cell_length_c 16.203754\n_cell_angle_alpha 89.99993312\n_cell_angle_beta 90.00006688\n_cell_angle_gamma 119.98512844000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.666672 0.333328 0.740036 1.0000\n Dy Dy2 1.0 0.333328 0.666672 0.259964 1.0000\n Dy Dy3 1.0 0.6666940000000001 0.333306 0.533373 1.0000\n Dy Dy4 1.0 0.333306 0.666694 0.466627 1.0000\n Dy Dy5 1.0 0.3333110000000001 0.666689 0.031514 1.0000\n Dy Dy6 1.0 0.666689 0.333311 0.968486 1.0000\n Al Al1 1.0 0.836395 0.672788 0.134634 1.0000\n Al Al2 1.0 0.836402 0.163598 0.134567 1.0000\n Al Al3 1.0 0.327212 0.163605 0.134634 1.0000\n Al Al4 1.0 0.163605 0.327212 0.8653659999999996 1.0000\n Al Al5 1.0 0.16359799999999997 0.836402 0.865433 1.0000\n Al Al6 1.0 0.672788 0.836395 0.8653659999999996 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.666759 0.333241 0.261502 1.0000\n Fe Fe4 1.0 0.333241 0.666759 0.738498 1.0000\n Fe Fe5 1.0 0.00014899999999996603 0.999851 0.738172 1.0000\n Fe Fe6 1.0 0.999851 0.000149 0.261828 1.0000\n Fe Fe7 1.0 0.165556 0.331082 0.625013 1.0000\n Fe Fe8 1.0 0.16561999999999985 0.8343799999999999 0.6249519999999996 1.0000\n Fe Fe9 1.0 0.668918 0.834444 0.625013 1.0000\n Fe Fe10 1.0 0.834444 0.668918 0.374987 1.0000\n Fe Fe11 1.0 0.83438 0.16562 0.3750479999999998 1.0000\n Fe Fe12 1.0 0.331082 0.165556 0.374987 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Al6Fe12Ar\n_chemical_formula_sum \"Dy6 Al6 Fe12 Ar1\"\n_cell_length_a 5.27242289\n_cell_length_b 5.27242289\n_cell_length_c 16.203754\n_cell_angle_alpha 89.99993312\n_cell_angle_beta 90.00006688\n_cell_angle_gamma 119.98512844000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.666672 0.333328 0.740036 1.0000\n Dy Dy2 1.0 0.333328 0.666672 0.259964 1.0000\n Dy Dy3 1.0 0.6666940000000001 0.333306 0.533373 1.0000\n Dy Dy4 1.0 0.333306 0.666694 0.466627 1.0000\n Dy Dy5 1.0 0.3333110000000001 0.666689 0.031514 1.0000\n Dy Dy6 1.0 0.666689 0.333311 0.968486 1.0000\n Al Al1 1.0 0.836395 0.672788 0.134634 1.0000\n Al Al2 1.0 0.836402 0.163598 0.134567 1.0000\n Al Al3 1.0 0.327212 0.163605 0.134634 1.0000\n Al Al4 1.0 0.163605 0.327212 0.8653659999999996 1.0000\n Al Al5 1.0 0.16359799999999997 0.836402 0.865433 1.0000\n Al Al6 1.0 0.672788 0.836395 0.8653659999999996 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.666759 0.333241 0.261502 1.0000\n Fe Fe4 1.0 0.333241 0.666759 0.738498 1.0000\n Fe Fe5 1.0 0.00014899999999996603 0.999851 0.738172 1.0000\n Fe Fe6 1.0 0.999851 0.000149 0.261828 1.0000\n Fe Fe7 1.0 0.165556 0.331082 0.625013 1.0000\n Fe Fe8 1.0 0.16561999999999985 0.8343799999999999 0.6249519999999996 1.0000\n Fe Fe9 1.0 0.668918 0.834444 0.625013 1.0000\n Fe Fe10 1.0 0.834444 0.668918 0.374987 1.0000\n Fe Fe11 1.0 0.83438 0.16562 0.3750479999999998 1.0000\n Fe Fe12 1.0 0.331082 0.165556 0.374987 1.0000\n Ar Ar1 1.0 0.37746693 0.24702501799999999 0.53276401 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7fb5773c-e6d6-44d2-8f0a-f8b14d0c9aa6", "mp_id": "mp-1040411", "action_prompt": "Insert a In atom in the line between atoms at indices 7 and 56, and the inserted atom must be 3.88 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsHfMg30O31\n_chemical_formula_sum \"Cs1 Hf1 Mg30 O31\"\n_cell_length_a 8.66402699\n_cell_length_b 8.77212617\n_cell_length_c 8.770686989999998\n_cell_angle_alpha 89.9996359\n_cell_angle_beta 89.99991935999999\n_cell_angle_gamma 90.00112454\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.05225799 3.094e-05 0.99998823 1.0000\n Hf Hf1 1.0 0.9972835099999999 9.080000000000001e-06 0.49998766999999994 1.0000\n Mg Mg1 1.0 0.9939879999999999 0.50001857 6.6e-07 1.0000\n Mg Mg2 1.0 0.99822018 0.5000157 0.49999853 1.0000\n Mg Mg3 1.0 0.4910885300000001 2.300000000000001e-06 0.9999983799999999 1.0000\n Mg Mg4 1.0 0.51087017 0.99999954 0.50000257 1.0000\n Mg Mg5 1.0 0.50565313 0.49999840999999995 0.9999991300000001 1.0000\n Mg Mg6 1.0 0.50084252 0.49999881 0.49999853 1.0000\n Mg Mg7 1.0 0.9959114599999999 0.26218906 0.24541696 1.0000\n Mg Mg8 1.0 0.99591193 0.26219542 0.75457649 1.0000\n Mg Mg9 1.0 0.9959327 0.73785486 0.24541828 1.0000\n Mg Mg10 1.0 0.9959268700000001 0.7378479499999997 0.75457378 1.0000\n Mg Mg11 1.0 0.50236237 0.25296571 0.24887079 1.0000\n Mg Mg12 1.0 0.50236387 0.25295916 0.75112848 1.0000\n Mg Mg13 1.0 0.50237633 0.7470284 0.24887109000000002 1.0000\n Mg Mg14 1.0 0.50237695 0.74702976 0.75112761 1.0000\n Mg Mg15 1.0 0.27393331 0.9999848399999999 0.25830501 1.0000\n Mg Mg16 1.0 0.27393026 0.99997026 0.7416841 1.0000\n Mg Mg17 1.0 0.25084335 0.5000039799999999 0.25159998 1.0000\n Mg Mg18 1.0 0.2508422 0.49999938 0.74840128 1.0000\n Mg Mg19 1.0 0.74204631 1.94e-06 0.23994233 1.0000\n Mg Mg20 1.0 0.74205755 2.8400000000000003e-06 0.7600962 1.0000\n Mg Mg21 1.0 0.74687375 0.50000904 0.24839905 1.0000\n Mg Mg22 1.0 0.74687182 0.50000695 0.7516017299999999 1.0000\n Mg Mg23 1.0 0.26261184 0.26682367 6.699999999999999e-06 1.0000\n Mg Mg24 1.0 0.25566069 0.25893813999999993 0.50000205 1.0000\n Mg Mg25 1.0 0.2626194 0.73317404 0.99999746 1.0000\n Mg Mg26 1.0 0.255686 0.7410568799999999 0.49999600999999994 1.0000\n Mg Mg27 1.0 0.74732697 0.25240278 3.26e-06 1.0000\n Mg Mg28 1.0 0.74324715 0.25664153999999995 0.50000198 1.0000\n Mg Mg29 1.0 0.74733235 0.74762008 3.38e-06 1.0000\n Mg Mg30 1.0 0.74326973 0.74336296 0.50000011 1.0000\n O O1 1.0 0.24523625 0.9999306199999999 0.49999734999999995 1.0000\n O O2 1.0 0.25499183 0.49999495 0.9999962100000002 1.0000\n O O3 1.0 0.24863881000000002 0.49998876999999997 0.50000487 1.0000\n O O4 1.0 0.72373743 0.9999989599999999 6.05e-06 1.0000\n O O5 1.0 0.75188309 7.595999999999998e-05 0.49999265 1.0000\n O O6 1.0 0.74522716 0.5000093 1.3e-07 1.0000\n O O7 1.0 0.75023114 0.50000884 0.50000059 1.0000\n O O8 1.0 0.24677728000000002 0.24963336999999997 0.25206465 1.0000\n O O9 1.0 0.24676529 0.24960334 0.74795436 1.0000\n O O10 1.0 0.24680376000000004 0.75036564 0.25203366 1.0000\n O O11 1.0 0.24679743 0.7503632499999997 0.74795334 1.0000\n O O12 1.0 0.74932961 0.25251687 0.25122722 1.0000\n O O13 1.0 0.74933651 0.25251505 0.74877615 1.0000\n O O14 1.0 0.74932651 0.74748538 0.25124708 1.0000\n O O15 1.0 0.74932684 0.7474834699999997 0.74875384 1.0000\n O O16 1.0 0.97795854 0.9999274 0.27500848 1.0000\n O O17 1.0 0.9779526800000001 0.99991178 0.72498128 1.0000\n O O18 1.0 0.9994053399999999 0.50001298 0.25897169 1.0000\n O O19 1.0 0.9994074099999999 0.50001057 0.74102765 1.0000\n O O20 1.0 0.50704064 0.99999489 0.26519531 1.0000\n O O21 1.0 0.50704288 2.7799999999999996e-06 0.73481011 1.0000\n O O22 1.0 0.49863259 0.49999721 0.25375768 1.0000\n O O23 1.0 0.49863004 0.49999303999999994 0.74624152 1.0000\n O O24 1.0 0.99246109 0.28154456 3.46e-06 1.0000\n O O25 1.0 0.99926677 0.24520501999999994 0.50000459 1.0000\n O O26 1.0 0.9924692399999999 0.71849492 0.99999973 1.0000\n O O27 1.0 0.9993409799999999 0.75479898 0.49999242 1.0000\n O O28 1.0 0.50422273 0.26217364 0.9999967699999999 1.0000\n O O29 1.0 0.4994847600000001 0.25144762 0.50000243 1.0000\n O O30 1.0 0.50423287 0.73781992 2.25e-06 1.0000\n O O31 1.0 0.4995233 0.74854786 0.49999867000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsHfMg30O31In\n_chemical_formula_sum \"Cs1 Hf1 Mg30 O31 In1\"\n_cell_length_a 8.66402699\n_cell_length_b 8.77212617\n_cell_length_c 8.770686989999998\n_cell_angle_alpha 89.9996359\n_cell_angle_beta 89.99991935999999\n_cell_angle_gamma 90.00112454\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.05225799 3.094e-05 0.99998823 1.0000\n Hf Hf1 1.0 0.9972835099999999 9.080000000000001e-06 0.49998766999999994 1.0000\n Mg Mg1 1.0 0.9939879999999999 0.50001857 6.6e-07 1.0000\n Mg Mg2 1.0 0.99822018 0.5000157 0.49999853 1.0000\n Mg Mg3 1.0 0.4910885300000001 2.300000000000001e-06 0.9999983799999999 1.0000\n Mg Mg4 1.0 0.51087017 0.99999954 0.50000257 1.0000\n Mg Mg5 1.0 0.50565313 0.49999840999999995 0.9999991300000001 1.0000\n Mg Mg6 1.0 0.50084252 0.49999881 0.49999853 1.0000\n Mg Mg7 1.0 0.9959114599999999 0.26218906 0.24541696 1.0000\n Mg Mg8 1.0 0.99591193 0.26219542 0.75457649 1.0000\n Mg Mg9 1.0 0.9959327 0.73785486 0.24541828 1.0000\n Mg Mg10 1.0 0.9959268700000001 0.7378479499999997 0.75457378 1.0000\n Mg Mg11 1.0 0.50236237 0.25296571 0.24887079 1.0000\n Mg Mg12 1.0 0.50236387 0.25295916 0.75112848 1.0000\n Mg Mg13 1.0 0.50237633 0.7470284 0.24887109000000002 1.0000\n Mg Mg14 1.0 0.50237695 0.74702976 0.75112761 1.0000\n Mg Mg15 1.0 0.27393331 0.9999848399999999 0.25830501 1.0000\n Mg Mg16 1.0 0.27393026 0.99997026 0.7416841 1.0000\n Mg Mg17 1.0 0.25084335 0.5000039799999999 0.25159998 1.0000\n Mg Mg18 1.0 0.2508422 0.49999938 0.74840128 1.0000\n Mg Mg19 1.0 0.74204631 1.94e-06 0.23994233 1.0000\n Mg Mg20 1.0 0.74205755 2.8400000000000003e-06 0.7600962 1.0000\n Mg Mg21 1.0 0.74687375 0.50000904 0.24839905 1.0000\n Mg Mg22 1.0 0.74687182 0.50000695 0.7516017299999999 1.0000\n Mg Mg23 1.0 0.26261184 0.26682367 6.699999999999999e-06 1.0000\n Mg Mg24 1.0 0.25566069 0.25893813999999993 0.50000205 1.0000\n Mg Mg25 1.0 0.2626194 0.73317404 0.99999746 1.0000\n Mg Mg26 1.0 0.255686 0.7410568799999999 0.49999600999999994 1.0000\n Mg Mg27 1.0 0.74732697 0.25240278 3.26e-06 1.0000\n Mg Mg28 1.0 0.74324715 0.25664153999999995 0.50000198 1.0000\n Mg Mg29 1.0 0.74733235 0.74762008 3.38e-06 1.0000\n Mg Mg30 1.0 0.74326973 0.74336296 0.50000011 1.0000\n O O1 1.0 0.24523625 0.9999306199999999 0.49999734999999995 1.0000\n O O2 1.0 0.25499183 0.49999495 0.9999962100000002 1.0000\n O O3 1.0 0.24863881000000002 0.49998876999999997 0.50000487 1.0000\n O O4 1.0 0.72373743 0.9999989599999999 6.05e-06 1.0000\n O O5 1.0 0.75188309 7.595999999999998e-05 0.49999265 1.0000\n O O6 1.0 0.74522716 0.5000093 1.3e-07 1.0000\n O O7 1.0 0.75023114 0.50000884 0.50000059 1.0000\n O O8 1.0 0.24677728000000002 0.24963336999999997 0.25206465 1.0000\n O O9 1.0 0.24676529 0.24960334 0.74795436 1.0000\n O O10 1.0 0.24680376000000004 0.75036564 0.25203366 1.0000\n O O11 1.0 0.24679743 0.7503632499999997 0.74795334 1.0000\n O O12 1.0 0.74932961 0.25251687 0.25122722 1.0000\n O O13 1.0 0.74933651 0.25251505 0.74877615 1.0000\n O O14 1.0 0.74932651 0.74748538 0.25124708 1.0000\n O O15 1.0 0.74932684 0.7474834699999997 0.74875384 1.0000\n O O16 1.0 0.97795854 0.9999274 0.27500848 1.0000\n O O17 1.0 0.9779526800000001 0.99991178 0.72498128 1.0000\n O O18 1.0 0.9994053399999999 0.50001298 0.25897169 1.0000\n O O19 1.0 0.9994074099999999 0.50001057 0.74102765 1.0000\n O O20 1.0 0.50704064 0.99999489 0.26519531 1.0000\n O O21 1.0 0.50704288 2.7799999999999996e-06 0.73481011 1.0000\n O O22 1.0 0.49863259 0.49999721 0.25375768 1.0000\n O O23 1.0 0.49863004 0.49999303999999994 0.74624152 1.0000\n O O24 1.0 0.99246109 0.28154456 3.46e-06 1.0000\n O O25 1.0 0.99926677 0.24520501999999994 0.50000459 1.0000\n O O26 1.0 0.9924692399999999 0.71849492 0.99999973 1.0000\n O O27 1.0 0.9993409799999999 0.75479898 0.49999242 1.0000\n O O28 1.0 0.50422273 0.26217364 0.9999967699999999 1.0000\n O O29 1.0 0.4994847600000001 0.25144762 0.50000243 1.0000\n O O30 1.0 0.50423287 0.73781992 2.25e-06 1.0000\n O O31 1.0 0.4995233 0.74854786 0.49999867000000003 1.0000\n In In1 1.0 0.8985850715000001 0.29667336557999996 0.50000336588 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0d4113f-0cae-4e4c-b3be-df199e0ac44d", "mp_id": "mp-2231482", "action_prompt": "Insert a Sr atom in the line between atoms at indices 12 and 4, and the inserted atom must be 0.54 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo6O8F4\n_chemical_formula_sum \"Mg1 Co6 O8 F4\"\n_cell_length_a 8.08584555\n_cell_length_b 5.65752565\n_cell_length_c 5.82326752\n_cell_angle_alpha 65.24668026\n_cell_angle_beta 63.46810311000001\n_cell_angle_gamma 64.54330281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3298712 0.64884392 0.1801987 1.0000\n Co Co1 1.0 0.8310119800000005 0.67643268 0.66551373 1.0000\n Co Co2 1.0 0.33589687000000007 0.66457933 0.6671619 1.0000\n Co Co3 1.0 0.67119637 0.35014501 0.35986061 1.0000\n Co Co4 1.0 0.10239713999999996 0.30653398000000004 0.29877339 1.0000\n Co Co5 1.0 0.52337046 0.02462917 0.01951662 1.0000\n Co Co6 1.0 0.9789367200000001 0.012930799999999973 0.9936581300000001 1.0000\n O O1 1.0 0.34795795 0.38579308 0.00030745 1.0000\n O O2 1.0 0.6967975700000003 0.04124938 0.66144376 1.0000\n O O3 1.0 0.9413886600000005 0.25600931 0.19889438 1.0000\n O O4 1.0 0.40681027 0.41114543 0.50031757 1.0000\n O O5 1.0 0.31014864000000003 0.9466708700000002 0.33588095 1.0000\n O O6 1.0 0.62921058 0.64503098 0.04312313 1.0000\n O O7 1.0 0.9745392999999999 0.29975538 0.68297075 1.0000\n O O8 1.0 0.03323072999999998 0.70108881 0.28629207 1.0000\n F F1 1.0 0.6368945299999998 0.6171032000000001 0.55715313 1.0000\n F F2 1.0 0.2822037 0.92737825 0.8483655 1.0000\n F F3 1.0 0.03274097999999997 0.74865394 0.79079443 1.0000\n F F4 1.0 0.69465536 0.08602649 0.14727379 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo6O8F4Sr\n_chemical_formula_sum \"Mg1 Co6 O8 F4 Sr1\"\n_cell_length_a 8.08584555\n_cell_length_b 5.65752565\n_cell_length_c 5.82326752\n_cell_angle_alpha 65.24668026\n_cell_angle_beta 63.46810311000001\n_cell_angle_gamma 64.54330281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3298712 0.64884392 0.1801987 1.0000\n Co Co1 1.0 0.8310119800000005 0.67643268 0.66551373 1.0000\n Co Co2 1.0 0.33589687000000007 0.66457933 0.6671619 1.0000\n Co Co3 1.0 0.67119637 0.35014501 0.35986061 1.0000\n Co Co4 1.0 0.10239713999999996 0.30653398000000004 0.29877339 1.0000\n Co Co5 1.0 0.52337046 0.02462917 0.01951662 1.0000\n Co Co6 1.0 0.9789367200000001 0.012930799999999973 0.9936581300000001 1.0000\n O O1 1.0 0.34795795 0.38579308 0.00030745 1.0000\n O O2 1.0 0.6967975700000003 0.04124938 0.66144376 1.0000\n O O3 1.0 0.9413886600000005 0.25600931 0.19889438 1.0000\n O O4 1.0 0.40681027 0.41114543 0.50031757 1.0000\n O O5 1.0 0.31014864000000003 0.9466708700000002 0.33588095 1.0000\n O O6 1.0 0.62921058 0.64503098 0.04312313 1.0000\n O O7 1.0 0.9745392999999999 0.29975538 0.68297075 1.0000\n O O8 1.0 0.03323072999999998 0.70108881 0.28629207 1.0000\n F F1 1.0 0.6368945299999998 0.6171032000000001 0.55715313 1.0000\n F F2 1.0 0.2822037 0.92737825 0.8483655 1.0000\n F F3 1.0 0.03274097999999997 0.74865394 0.79079443 1.0000\n F F4 1.0 0.69465536 0.08602649 0.14727379 1.0000\n Sr Sr1 1.0 0.5702074747199999 0.607119316 0.07175595912 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53d3925f-6f24-4b24-aebd-31352236e095", "mp_id": "mp-1222538", "action_prompt": "Insert a Y atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.50 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V6O8\n_chemical_formula_sum \"Li2 V6 O8\"\n_cell_length_a 4.18470949\n_cell_length_b 7.842257359999999\n_cell_length_c 5.146401900000001\n_cell_angle_alpha 89.66758232999999\n_cell_angle_beta 113.96656798\n_cell_angle_gamma 74.55276536\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.993999999993339e-05 0.99990094 0.99995351 1.0000\n Li Li2 1.0 0.4999512099999998 0.5000829500000004 0.5000315 1.0000\n V V1 1.0 0.7499818000000005 0.75000177 0.24995566 1.0000\n V V2 1.0 0.62503178 0.12493975 0.37515724 1.0000\n V V3 1.0 0.8749744300000003 0.37505754 0.12487189000000001 1.0000\n V V4 1.0 0.25001746 0.25000307 0.75004558 1.0000\n V V5 1.0 0.12503873 0.62494669 0.87516088 1.0000\n V V6 1.0 0.37494061999999984 0.8750658400000003 0.62480719 1.0000\n O O1 1.0 0.4999848099999999 0.9999853000000001 0.99997384 1.0000\n O O2 1.0 1.8079999999856445e-05 0.5000166400000003 0.50003402 1.0000\n O O3 1.0 0.75002472 0.24997858000000014 0.7500359900000002 1.0000\n O O4 1.0 0.24997466000000007 0.75002088 0.2499617 1.0000\n O O5 1.0 0.62410485 0.62446832 0.87281683 1.0000\n O O6 1.0 0.12412041999999997 0.12447573000000002 0.3728843 1.0000\n O O7 1.0 0.37590437999999987 0.3755472000000002 0.1272188 1.0000\n O O8 1.0 0.87586211 0.87550879 0.62709106 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V6O8Y\n_chemical_formula_sum \"Li2 V6 O8 Y1\"\n_cell_length_a 4.18470949\n_cell_length_b 7.842257359999999\n_cell_length_c 5.146401900000001\n_cell_angle_alpha 89.66758232999999\n_cell_angle_beta 113.96656798\n_cell_angle_gamma 74.55276536\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.993999999993339e-05 0.99990094 0.99995351 1.0000\n Li Li2 1.0 0.4999512099999998 0.5000829500000004 0.5000315 1.0000\n V V1 1.0 0.7499818000000005 0.75000177 0.24995566 1.0000\n V V2 1.0 0.62503178 0.12493975 0.37515724 1.0000\n V V3 1.0 0.8749744300000003 0.37505754 0.12487189000000001 1.0000\n V V4 1.0 0.25001746 0.25000307 0.75004558 1.0000\n V V5 1.0 0.12503873 0.62494669 0.87516088 1.0000\n V V6 1.0 0.37494061999999984 0.8750658400000003 0.62480719 1.0000\n O O1 1.0 0.4999848099999999 0.9999853000000001 0.99997384 1.0000\n O O2 1.0 1.8079999999856445e-05 0.5000166400000003 0.50003402 1.0000\n O O3 1.0 0.75002472 0.24997858000000014 0.7500359900000002 1.0000\n O O4 1.0 0.24997466000000007 0.75002088 0.2499617 1.0000\n O O5 1.0 0.62410485 0.62446832 0.87281683 1.0000\n O O6 1.0 0.12412041999999997 0.12447573000000002 0.3728843 1.0000\n O O7 1.0 0.37590437999999987 0.3755472000000002 0.1272188 1.0000\n O O8 1.0 0.87586211 0.87550879 0.62709106 1.0000\n Y Y1 1.0 0.37673387124999996 0.3767935691600002 0.62328844144 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "419848dc-17d5-4a67-8522-be395bf7761f", "mp_id": "mp-1223827", "action_prompt": "Insert a As atom in the line between atoms at indices 3 and 6, and the inserted atom must be 0.51 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaNbO2F4\n_chemical_formula_sum \"K2 Na1 Nb1 O2 F4\"\n_cell_length_a 6.08373758\n_cell_length_b 6.08373758\n_cell_length_c 6.08373758\n_cell_angle_alpha 119.25012591\n_cell_angle_beta 119.25012591\n_cell_angle_gamma 91.30380248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7500000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.277959 0.27795900000000007 0.0 1.0000\n O O2 1.0 0.722041 0.722041 0.0 1.0000\n F F1 1.0 0.265428 0.265428 0.530856 1.0000\n F F2 1.0 0.265428 0.734572 0.0 1.0000\n F F3 1.0 0.7345720000000002 0.734572 0.469144 1.0000\n F F4 1.0 0.7345720000000002 0.265428 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaNbO2F4As\n_chemical_formula_sum \"K2 Na1 Nb1 O2 F4 As1\"\n_cell_length_a 6.08373758\n_cell_length_b 6.08373758\n_cell_length_c 6.08373758\n_cell_angle_alpha 119.25012591\n_cell_angle_beta 119.25012591\n_cell_angle_gamma 91.30380248\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7500000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.75 0.24999999999999997 0.4999999999999999 1.0000\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.277959 0.27795900000000007 0.0 1.0000\n O O2 1.0 0.722041 0.722041 0.0 1.0000\n F F1 1.0 0.265428 0.265428 0.530856 1.0000\n F F2 1.0 0.265428 0.734572 0.0 1.0000\n F F3 1.0 0.7345720000000002 0.734572 0.469144 1.0000\n F F4 1.0 0.7345720000000002 0.265428 0.0 1.0000\n As As1 1.0 0.47536994 0.47536993999999994 0.055739880000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d2ec48a8-a902-4500-b251-c525a0d18c48", "mp_id": "mp-28988", "action_prompt": "Insert a Sg atom in the line between atoms at indices 32 and 4, and the inserted atom must be 2.15 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural In28Br36\n_chemical_formula_sum \"In28 Br36\"\n_cell_length_a 12.921311\n_cell_length_b 12.921311\n_cell_length_c 12.921311\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.817667 0.43311 0.3284929999999999 1.0000\n In In2 1.0 0.3176669999999998 0.06689 0.671507 1.0000\n In In3 1.0 0.182333 0.9331099999999997 0.171507 1.0000\n In In4 1.0 0.06689 0.671507 0.3176669999999998 1.0000\n In In5 1.0 0.171507 0.182333 0.9331099999999997 1.0000\n In In6 1.0 0.671507 0.3176669999999998 0.06689 1.0000\n In In7 1.0 0.43311 0.3284929999999999 0.817667 1.0000\n In In8 1.0 0.3284929999999999 0.817667 0.43311 1.0000\n In In9 1.0 0.9331099999999997 0.171507 0.182333 1.0000\n In In10 1.0 0.56689 0.8284929999999997 0.682333 1.0000\n In In11 1.0 0.8284929999999997 0.682333 0.56689 1.0000\n In In12 1.0 0.682333 0.56689 0.8284929999999997 1.0000\n In In13 1.0 0.182333 0.56689 0.671507 1.0000\n In In14 1.0 0.682333 0.9331099999999997 0.3284929999999999 1.0000\n In In15 1.0 0.817667 0.06689 0.8284929999999997 1.0000\n In In16 1.0 0.9331099999999997 0.3284929999999999 0.682333 1.0000\n In In17 1.0 0.8284929999999997 0.817667 0.06689 1.0000\n In In18 1.0 0.3284929999999999 0.682333 0.9331099999999997 1.0000\n In In19 1.0 0.56689 0.671507 0.182333 1.0000\n In In20 1.0 0.671507 0.182333 0.56689 1.0000\n In In21 1.0 0.06689 0.8284929999999997 0.817667 1.0000\n In In22 1.0 0.43311 0.171507 0.3176669999999998 1.0000\n In In23 1.0 0.171507 0.3176669999999998 0.43311 1.0000\n In In24 1.0 0.3176669999999998 0.43311 0.171507 1.0000\n In In25 1.0 0.49999999999999983 0.49999999999999983 0.49999999999999983 1.0000\n In In26 1.0 0.49999999999999983 0.0 0.0 1.0000\n In In27 1.0 0.0 0.0 0.49999999999999983 1.0000\n In In28 1.0 0.0 0.49999999999999983 0.0 1.0000\n Br Br1 1.0 0.94765 0.19994299999999993 0.454828 1.0000\n Br Br2 1.0 0.44765 0.300057 0.5451719999999999 1.0000\n Br Br3 1.0 0.05235 0.6999429999999999 0.045172 1.0000\n Br Br4 1.0 0.300057 0.5451719999999999 0.44765 1.0000\n Br Br5 1.0 0.045172 0.05235 0.6999429999999999 1.0000\n Br Br6 1.0 0.5451719999999999 0.44765 0.300057 1.0000\n Br Br7 1.0 0.19994299999999993 0.454828 0.94765 1.0000\n Br Br8 1.0 0.454828 0.94765 0.19994299999999993 1.0000\n Br Br9 1.0 0.6999429999999999 0.045172 0.05235 1.0000\n Br Br10 1.0 0.800057 0.9548279999999999 0.5523499999999999 1.0000\n Br Br11 1.0 0.9548279999999999 0.5523499999999999 0.800057 1.0000\n Br Br12 1.0 0.5523499999999999 0.800057 0.9548279999999999 1.0000\n Br Br13 1.0 0.05235 0.800057 0.5451719999999999 1.0000\n Br Br14 1.0 0.5523499999999999 0.6999429999999999 0.454828 1.0000\n Br Br15 1.0 0.94765 0.300057 0.9548279999999999 1.0000\n Br Br16 1.0 0.82904 0.6709599999999998 0.32904 1.0000\n Br Br17 1.0 0.6999429999999999 0.454828 0.5523499999999999 1.0000\n Br Br18 1.0 0.454828 0.5523499999999999 0.6999429999999999 1.0000\n Br Br19 1.0 0.800057 0.5451719999999999 0.05235 1.0000\n Br Br20 1.0 0.5451719999999999 0.05235 0.800057 1.0000\n Br Br21 1.0 0.300057 0.9548279999999999 0.94765 1.0000\n Br Br22 1.0 0.19994299999999993 0.045172 0.44765 1.0000\n Br Br23 1.0 0.045172 0.44765 0.19994299999999993 1.0000\n Br Br24 1.0 0.44765 0.19994299999999993 0.045172 1.0000\n Br Br25 1.0 0.17096 0.32904 0.6709599999999998 1.0000\n Br Br26 1.0 0.32904 0.6709599999999998 0.17096 1.0000\n Br Br27 1.0 0.6709599999999998 0.17096 0.32904 1.0000\n Br Br28 1.0 0.82904 0.82904 0.82904 1.0000\n Br Br29 1.0 0.0 0.0 0.0 1.0000\n Br Br30 1.0 0.49999999999999983 0.0 0.49999999999999983 1.0000\n Br Br31 1.0 0.49999999999999983 0.49999999999999983 0.0 1.0000\n Br Br32 1.0 0.0 0.49999999999999983 0.49999999999999983 1.0000\n Br Br33 1.0 0.17096 0.17096 0.17096 1.0000\n Br Br34 1.0 0.32904 0.82904 0.6709599999999998 1.0000\n Br Br35 1.0 0.6709599999999998 0.32904 0.82904 1.0000\n Br Br36 1.0 0.9548279999999999 0.94765 0.300057 1.0000\n", "output": "data_image0\n_chemical_formula_structural In28Br36Sg\n_chemical_formula_sum \"In28 Br36 Sg1\"\n_cell_length_a 12.921311\n_cell_length_b 12.921311\n_cell_length_c 12.921311\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.817667 0.43311 0.3284929999999999 1.0000\n In In2 1.0 0.3176669999999998 0.06689 0.671507 1.0000\n In In3 1.0 0.182333 0.9331099999999997 0.171507 1.0000\n In In4 1.0 0.06689 0.671507 0.3176669999999998 1.0000\n In In5 1.0 0.171507 0.182333 0.9331099999999997 1.0000\n In In6 1.0 0.671507 0.3176669999999998 0.06689 1.0000\n In In7 1.0 0.43311 0.3284929999999999 0.817667 1.0000\n In In8 1.0 0.3284929999999999 0.817667 0.43311 1.0000\n In In9 1.0 0.9331099999999997 0.171507 0.182333 1.0000\n In In10 1.0 0.56689 0.8284929999999997 0.682333 1.0000\n In In11 1.0 0.8284929999999997 0.682333 0.56689 1.0000\n In In12 1.0 0.682333 0.56689 0.8284929999999997 1.0000\n In In13 1.0 0.182333 0.56689 0.671507 1.0000\n In In14 1.0 0.682333 0.9331099999999997 0.3284929999999999 1.0000\n In In15 1.0 0.817667 0.06689 0.8284929999999997 1.0000\n In In16 1.0 0.9331099999999997 0.3284929999999999 0.682333 1.0000\n In In17 1.0 0.8284929999999997 0.817667 0.06689 1.0000\n In In18 1.0 0.3284929999999999 0.682333 0.9331099999999997 1.0000\n In In19 1.0 0.56689 0.671507 0.182333 1.0000\n In In20 1.0 0.671507 0.182333 0.56689 1.0000\n In In21 1.0 0.06689 0.8284929999999997 0.817667 1.0000\n In In22 1.0 0.43311 0.171507 0.3176669999999998 1.0000\n In In23 1.0 0.171507 0.3176669999999998 0.43311 1.0000\n In In24 1.0 0.3176669999999998 0.43311 0.171507 1.0000\n In In25 1.0 0.49999999999999983 0.49999999999999983 0.49999999999999983 1.0000\n In In26 1.0 0.49999999999999983 0.0 0.0 1.0000\n In In27 1.0 0.0 0.0 0.49999999999999983 1.0000\n In In28 1.0 0.0 0.49999999999999983 0.0 1.0000\n Br Br1 1.0 0.94765 0.19994299999999993 0.454828 1.0000\n Br Br2 1.0 0.44765 0.300057 0.5451719999999999 1.0000\n Br Br3 1.0 0.05235 0.6999429999999999 0.045172 1.0000\n Br Br4 1.0 0.300057 0.5451719999999999 0.44765 1.0000\n Br Br5 1.0 0.045172 0.05235 0.6999429999999999 1.0000\n Br Br6 1.0 0.5451719999999999 0.44765 0.300057 1.0000\n Br Br7 1.0 0.19994299999999993 0.454828 0.94765 1.0000\n Br Br8 1.0 0.454828 0.94765 0.19994299999999993 1.0000\n Br Br9 1.0 0.6999429999999999 0.045172 0.05235 1.0000\n Br Br10 1.0 0.800057 0.9548279999999999 0.5523499999999999 1.0000\n Br Br11 1.0 0.9548279999999999 0.5523499999999999 0.800057 1.0000\n Br Br12 1.0 0.5523499999999999 0.800057 0.9548279999999999 1.0000\n Br Br13 1.0 0.05235 0.800057 0.5451719999999999 1.0000\n Br Br14 1.0 0.5523499999999999 0.6999429999999999 0.454828 1.0000\n Br Br15 1.0 0.94765 0.300057 0.9548279999999999 1.0000\n Br Br16 1.0 0.82904 0.6709599999999998 0.32904 1.0000\n Br Br17 1.0 0.6999429999999999 0.454828 0.5523499999999999 1.0000\n Br Br18 1.0 0.454828 0.5523499999999999 0.6999429999999999 1.0000\n Br Br19 1.0 0.800057 0.5451719999999999 0.05235 1.0000\n Br Br20 1.0 0.5451719999999999 0.05235 0.800057 1.0000\n Br Br21 1.0 0.300057 0.9548279999999999 0.94765 1.0000\n Br Br22 1.0 0.19994299999999993 0.045172 0.44765 1.0000\n Br Br23 1.0 0.045172 0.44765 0.19994299999999993 1.0000\n Br Br24 1.0 0.44765 0.19994299999999993 0.045172 1.0000\n Br Br25 1.0 0.17096 0.32904 0.6709599999999998 1.0000\n Br Br26 1.0 0.32904 0.6709599999999998 0.17096 1.0000\n Br Br27 1.0 0.6709599999999998 0.17096 0.32904 1.0000\n Br Br28 1.0 0.82904 0.82904 0.82904 1.0000\n Br Br29 1.0 0.0 0.0 0.0 1.0000\n Br Br30 1.0 0.49999999999999983 0.0 0.49999999999999983 1.0000\n Br Br31 1.0 0.49999999999999983 0.49999999999999983 0.0 1.0000\n Br Br32 1.0 0.0 0.49999999999999983 0.49999999999999983 1.0000\n Br Br33 1.0 0.17096 0.17096 0.17096 1.0000\n Br Br34 1.0 0.32904 0.82904 0.6709599999999998 1.0000\n Br Br35 1.0 0.6709599999999998 0.32904 0.82904 1.0000\n Br Br36 1.0 0.9548279999999999 0.94765 0.300057 1.0000\n Sg Sg1 1.0 0.11642493999999999 0.12566041199999997 0.8314491879999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1de252c9-7645-46a5-a5c4-e30011ccbd51", "mp_id": "mp-755971", "action_prompt": "Insert a Hs atom in the line between atoms at indices 9 and 1, and the inserted atom must be 4.67 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn3TeO8\n_chemical_formula_sum \"Li2 Mn3 Te1 O8\"\n_cell_length_a 6.23943989\n_cell_length_b 6.24039368\n_cell_length_c 6.23967462\n_cell_angle_alpha 58.58024214\n_cell_angle_beta 58.56465626999998\n_cell_angle_gamma 58.57663508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13967000000000002 0.139678 0.139674 1.0000\n Li Li2 1.0 0.8603250000000001 0.860324 0.8603270000000001 1.0000\n Mn Mn1 1.0 0.9999890000000005 0.499998 0.500008 1.0000\n Mn Mn2 1.0 0.5000100000000003 8.000000000016956e-06 0.499991 1.0000\n Mn Mn3 1.0 0.5000270000000001 0.499984 0.9999960000000001 1.0000\n Te Te1 1.0 0.49999800000000005 0.5000010000000001 0.4999999999999999 1.0000\n O O1 1.0 0.27340900000000007 0.27337199999999995 0.273401 1.0000\n O O2 1.0 0.2742559999999999 0.274247 0.722783 1.0000\n O O3 1.0 0.274242 0.722802 0.274243 1.0000\n O O4 1.0 0.7227750000000002 0.27425000000000005 0.274261 1.0000\n O O5 1.0 0.27721999999999997 0.7257520000000001 0.725741 1.0000\n O O6 1.0 0.7257530000000001 0.2772 0.725758 1.0000\n O O7 1.0 0.725738 0.725755 0.277218 1.0000\n O O8 1.0 0.726586 0.72663 0.726601 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn3TeO8Hs\n_chemical_formula_sum \"Li2 Mn3 Te1 O8 Hs1\"\n_cell_length_a 6.23943989\n_cell_length_b 6.24039368\n_cell_length_c 6.23967462\n_cell_angle_alpha 58.58024214\n_cell_angle_beta 58.56465626999998\n_cell_angle_gamma 58.57663508\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.13967000000000002 0.139678 0.139674 1.0000\n Li Li2 1.0 0.8603250000000001 0.860324 0.8603270000000001 1.0000\n Mn Mn1 1.0 0.9999890000000005 0.499998 0.500008 1.0000\n Mn Mn2 1.0 0.5000100000000003 8.000000000016956e-06 0.499991 1.0000\n Mn Mn3 1.0 0.5000270000000001 0.499984 0.9999960000000001 1.0000\n Te Te1 1.0 0.49999800000000005 0.5000010000000001 0.4999999999999999 1.0000\n O O1 1.0 0.27340900000000007 0.27337199999999995 0.273401 1.0000\n O O2 1.0 0.2742559999999999 0.274247 0.722783 1.0000\n O O3 1.0 0.274242 0.722802 0.274243 1.0000\n O O4 1.0 0.7227750000000002 0.27425000000000005 0.274261 1.0000\n O O5 1.0 0.27721999999999997 0.7257520000000001 0.725741 1.0000\n O O6 1.0 0.7257530000000001 0.2772 0.725758 1.0000\n O O7 1.0 0.725738 0.725755 0.277218 1.0000\n O O8 1.0 0.726586 0.72663 0.726601 1.0000\n Hs Hs1 1.0 0.8154837000000004 0.6692638759999999 0.669269484 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "149bcb10-49a0-4166-92d1-0936d191f5cf", "mp_id": "mp-1331701", "action_prompt": "Insert a Po atom in the line between atoms at indices 2 and 14, and the inserted atom must be 2.80 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ta2Sn2O12\n_chemical_formula_sum \"Mg4 Ta2 Sn2 O12\"\n_cell_length_a 7.822508\n_cell_length_b 5.453126\n_cell_length_c 5.5392749100000005\n_cell_angle_alpha 88.0051843\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75 0.011667000000000004 0.037164 1.0000\n Mg Mg2 1.0 0.75 0.4917640000000001 0.539629 1.0000\n Mg Mg3 1.0 0.25 0.508236 0.460371 1.0000\n Mg Mg4 1.0 0.25 0.9883330000000001 0.962836 1.0000\n Ta Ta1 1.0 0.0 2.5449233719914884e-18 0.4999999999999999 1.0000\n Ta Ta2 1.0 0.49999999999999994 2.5449233719914884e-18 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.4306599999999998 0.141192 0.181883 1.0000\n O O2 1.0 0.571225 0.690032 0.348627 1.0000\n O O3 1.0 0.56934 0.858808 0.818117 1.0000\n O O4 1.0 0.071225 0.309968 0.651373 1.0000\n O O5 1.0 0.25 0.8674480000000001 0.580613 1.0000\n O O6 1.0 0.428775 0.309968 0.651373 1.0000\n O O7 1.0 0.928775 0.690032 0.348627 1.0000\n O O8 1.0 0.06934 0.141192 0.181883 1.0000\n O O9 1.0 0.75 0.372636 0.905602 1.0000\n O O10 1.0 0.93066 0.858808 0.818117 1.0000\n O O11 1.0 0.25 0.6273640000000003 0.094398 1.0000\n O O12 1.0 0.75 0.13255200000000006 0.419387 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ta2Sn2O12Po\n_chemical_formula_sum \"Mg4 Ta2 Sn2 O12 Po1\"\n_cell_length_a 7.822508\n_cell_length_b 5.453126\n_cell_length_c 5.5392749100000005\n_cell_angle_alpha 88.0051843\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.75 0.011667000000000004 0.037164 1.0000\n Mg Mg2 1.0 0.75 0.4917640000000001 0.539629 1.0000\n Mg Mg3 1.0 0.25 0.508236 0.460371 1.0000\n Mg Mg4 1.0 0.25 0.9883330000000001 0.962836 1.0000\n Ta Ta1 1.0 0.0 2.5449233719914884e-18 0.4999999999999999 1.0000\n Ta Ta2 1.0 0.49999999999999994 2.5449233719914884e-18 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.4306599999999998 0.141192 0.181883 1.0000\n O O2 1.0 0.571225 0.690032 0.348627 1.0000\n O O3 1.0 0.56934 0.858808 0.818117 1.0000\n O O4 1.0 0.071225 0.309968 0.651373 1.0000\n O O5 1.0 0.25 0.8674480000000001 0.580613 1.0000\n O O6 1.0 0.428775 0.309968 0.651373 1.0000\n O O7 1.0 0.928775 0.690032 0.348627 1.0000\n O O8 1.0 0.06934 0.141192 0.181883 1.0000\n O O9 1.0 0.75 0.372636 0.905602 1.0000\n O O10 1.0 0.93066 0.858808 0.818117 1.0000\n O O11 1.0 0.25 0.6273640000000003 0.094398 1.0000\n O O12 1.0 0.75 0.13255200000000006 0.419387 1.0000\n Po Po1 1.0 0.599569125 0.60186094 0.40282284000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e31ed1e-88d5-4b31-9476-597aa787260d", "mp_id": "mp-775212", "action_prompt": "Insert a Pb atom in the line between atoms at indices 21 and 24, and the inserted atom must be 3.40 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2V4P6O24\n_chemical_formula_sum \"Mn2 V4 P6 O24\"\n_cell_length_a 8.63937039\n_cell_length_b 8.639370389999998\n_cell_length_c 8.63937038\n_cell_angle_alpha 59.98629868\n_cell_angle_beta 59.98629868\n_cell_angle_gamma 59.986289840000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n V V1 1.0 0.8561770000000001 0.8561769999999997 0.8561770000000001 1.0000\n V V2 1.0 0.6438230000000001 0.643823 0.643823 1.0000\n V V3 1.0 0.3561769999999999 0.356177 0.3561770000000002 1.0000\n V V4 1.0 0.14382299999999984 0.143823 0.143823 1.0000\n P P1 1.0 0.5413789999999998 0.958621 0.25 1.0000\n P P2 1.0 0.24999999999999994 0.541379 0.958621 1.0000\n P P3 1.0 0.958621 0.24999999999999992 0.541379 1.0000\n P P4 1.0 0.041379000000000055 0.7499999999999999 0.458621 1.0000\n P P5 1.0 0.75 0.458621 0.04137900000000002 1.0000\n P P6 1.0 0.458621 0.041379000000000034 0.75 1.0000\n O O1 1.0 0.49512799999999985 0.881578 0.692426 1.0000\n O O2 1.0 0.881578 0.692426 0.495128 1.0000\n O O3 1.0 0.735716 0.940938 0.085756 1.0000\n O O4 1.0 0.6924259999999998 0.49512799999999985 0.8815780000000003 1.0000\n O O5 1.0 0.3815779999999998 0.995128 0.19242600000000004 1.0000\n O O6 1.0 0.5590619999999995 0.764284 0.41424400000000017 1.0000\n O O7 1.0 0.08575599999999978 0.735716 0.9409380000000004 1.0000\n O O8 1.0 0.414244 0.559062 0.764284 1.0000\n O O9 1.0 0.004872000000000021 0.807574 0.618422 1.0000\n O O10 1.0 0.764284 0.414244 0.559062 1.0000\n O O11 1.0 0.05906200000000001 0.914244 0.264284 1.0000\n O O12 1.0 0.8075739999999999 0.618422 0.004872000000000002 1.0000\n O O13 1.0 0.1924259999999999 0.3815779999999999 0.9951280000000002 1.0000\n O O14 1.0 0.940938 0.08575599999999997 0.7357160000000001 1.0000\n O O15 1.0 0.2357159999999999 0.585756 0.44093800000000016 1.0000\n O O16 1.0 0.995128 0.19242599999999999 0.381578 1.0000\n O O17 1.0 0.585756 0.440938 0.235716 1.0000\n O O18 1.0 0.914244 0.264284 0.059062000000000024 1.0000\n O O19 1.0 0.440938 0.23571599999999995 0.585756 1.0000\n O O20 1.0 0.618422 0.004871999999999858 0.8075740000000003 1.0000\n O O21 1.0 0.307574 0.504872 0.11842200000000004 1.0000\n O O22 1.0 0.26428399999999996 0.05906199999999998 0.9142440000000001 1.0000\n O O23 1.0 0.11842200000000001 0.30757399999999996 0.5048720000000001 1.0000\n O O24 1.0 0.504872 0.11842199999999996 0.3075740000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2V4P6O24Pb\n_chemical_formula_sum \"Mn2 V4 P6 O24 Pb1\"\n_cell_length_a 8.63937039\n_cell_length_b 8.639370389999998\n_cell_length_c 8.63937038\n_cell_angle_alpha 59.98629868\n_cell_angle_beta 59.98629868\n_cell_angle_gamma 59.986289840000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.5 1.0000\n V V1 1.0 0.8561770000000001 0.8561769999999997 0.8561770000000001 1.0000\n V V2 1.0 0.6438230000000001 0.643823 0.643823 1.0000\n V V3 1.0 0.3561769999999999 0.356177 0.3561770000000002 1.0000\n V V4 1.0 0.14382299999999984 0.143823 0.143823 1.0000\n P P1 1.0 0.5413789999999998 0.958621 0.25 1.0000\n P P2 1.0 0.24999999999999994 0.541379 0.958621 1.0000\n P P3 1.0 0.958621 0.24999999999999992 0.541379 1.0000\n P P4 1.0 0.041379000000000055 0.7499999999999999 0.458621 1.0000\n P P5 1.0 0.75 0.458621 0.04137900000000002 1.0000\n P P6 1.0 0.458621 0.041379000000000034 0.75 1.0000\n O O1 1.0 0.49512799999999985 0.881578 0.692426 1.0000\n O O2 1.0 0.881578 0.692426 0.495128 1.0000\n O O3 1.0 0.735716 0.940938 0.085756 1.0000\n O O4 1.0 0.6924259999999998 0.49512799999999985 0.8815780000000003 1.0000\n O O5 1.0 0.3815779999999998 0.995128 0.19242600000000004 1.0000\n O O6 1.0 0.5590619999999995 0.764284 0.41424400000000017 1.0000\n O O7 1.0 0.08575599999999978 0.735716 0.9409380000000004 1.0000\n O O8 1.0 0.414244 0.559062 0.764284 1.0000\n O O9 1.0 0.004872000000000021 0.807574 0.618422 1.0000\n O O10 1.0 0.764284 0.414244 0.559062 1.0000\n O O11 1.0 0.05906200000000001 0.914244 0.264284 1.0000\n O O12 1.0 0.8075739999999999 0.618422 0.004872000000000002 1.0000\n O O13 1.0 0.1924259999999999 0.3815779999999999 0.9951280000000002 1.0000\n O O14 1.0 0.940938 0.08575599999999997 0.7357160000000001 1.0000\n O O15 1.0 0.2357159999999999 0.585756 0.44093800000000016 1.0000\n O O16 1.0 0.995128 0.19242599999999999 0.381578 1.0000\n O O17 1.0 0.585756 0.440938 0.235716 1.0000\n O O18 1.0 0.914244 0.264284 0.059062000000000024 1.0000\n O O19 1.0 0.440938 0.23571599999999995 0.585756 1.0000\n O O20 1.0 0.618422 0.004871999999999858 0.8075740000000003 1.0000\n O O21 1.0 0.307574 0.504872 0.11842200000000004 1.0000\n O O22 1.0 0.26428399999999996 0.05906199999999998 0.9142440000000001 1.0000\n O O23 1.0 0.11842200000000001 0.30757399999999996 0.5048720000000001 1.0000\n O O24 1.0 0.504872 0.11842199999999996 0.3075740000000001 1.0000\n Pb Pb1 1.0 0.3342467840000001 0.3896791679999999 0.8869836320000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e09014ef-d093-4789-97c7-1587fde4ee8d", "mp_id": "mp-726132", "action_prompt": "Insert a Mo atom in the line between atoms at indices 12 and 11, and the inserted atom must be 8.60 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2N4Cl10\n_chemical_formula_sum \"Ta2 N4 Cl10\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2N4Cl10Mo\n_chemical_formula_sum \"Ta2 N4 Cl10 Mo1\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n Mo Mo1 1.0 0.403045464 0.33165300000000003 0.3985395960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "663df058-91fb-43b5-9362-d5ffb2450ab9", "mp_id": "mp-1194895", "action_prompt": "Insert a Sb atom in the line between atoms at indices 4 and 57, and the inserted atom must be 1.33 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th8Te12Mo4O52\n_chemical_formula_sum \"Th8 Te12 Mo4 O52\"\n_cell_length_a 7.191032\n_cell_length_b 11.50721\n_cell_length_c 14.22629756\n_cell_angle_alpha 89.42976733999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.608051 0.747117 0.247209 1.0000\n Th Th2 1.0 0.108051 0.252883 0.25279099999999993 1.0000\n Th Th3 1.0 0.391949 0.252883 0.752791 1.0000\n Th Th4 1.0 0.8919489999999999 0.747117 0.7472089999999997 1.0000\n Th Th5 1.0 0.243966 0.080695 0.003013 1.0000\n Th Th6 1.0 0.7439659999999999 0.919305 0.49698699999999996 1.0000\n Th Th7 1.0 0.756034 0.919305 0.9969869999999996 1.0000\n Th Th8 1.0 0.256034 0.080695 0.5030129999999999 1.0000\n Te Te1 1.0 0.743219 0.231999 0.9793379999999997 1.0000\n Te Te2 1.0 0.243219 0.7680009999999999 0.520662 1.0000\n Te Te3 1.0 0.256781 0.7680009999999999 0.020661999999999993 1.0000\n Te Te4 1.0 0.756781 0.231999 0.4793379999999998 1.0000\n Te Te5 1.0 0.685263 0.055935 0.2457149999999999 1.0000\n Te Te6 1.0 0.185263 0.944065 0.254285 1.0000\n Te Te7 1.0 0.314737 0.944065 0.754285 1.0000\n Te Te8 1.0 0.8147369999999998 0.055935 0.7457149999999999 1.0000\n Te Te9 1.0 0.278341 0.38722899999999993 0.997747 1.0000\n Te Te10 1.0 0.7783409999999998 0.612771 0.502253 1.0000\n Te Te11 1.0 0.721659 0.612771 0.0022529999999999994 1.0000\n Te Te12 1.0 0.221659 0.38722899999999993 0.49774699999999983 1.0000\n Mo Mo1 1.0 0.629944 0.4176709999999999 0.23861599999999997 1.0000\n Mo Mo2 1.0 0.129944 0.582329 0.261384 1.0000\n Mo Mo3 1.0 0.370056 0.582329 0.7613839999999996 1.0000\n Mo Mo4 1.0 0.870056 0.4176709999999999 0.7386159999999997 1.0000\n O O1 1.0 0.739474 0.7378339999999999 0.08966299999999999 1.0000\n O O2 1.0 0.239474 0.262166 0.4103369999999999 1.0000\n O O3 1.0 0.260526 0.262166 0.9103369999999996 1.0000\n O O4 1.0 0.760526 0.7378339999999999 0.589663 1.0000\n O O5 1.0 0.424412 0.8869439999999998 0.9763229999999997 1.0000\n O O6 1.0 0.924412 0.113056 0.5236769999999998 1.0000\n O O7 1.0 0.575588 0.113056 0.023677 1.0000\n O O8 1.0 0.075588 0.8869439999999998 0.476323 1.0000\n O O9 1.0 0.466839 0.631853 0.975308 1.0000\n O O10 1.0 0.966839 0.3681469999999999 0.524692 1.0000\n O O11 1.0 0.533161 0.3681469999999999 0.024692 1.0000\n O O12 1.0 0.033161 0.631853 0.47530799999999984 1.0000\n O O13 1.0 0.33149 0.774003 0.147444 1.0000\n O O14 1.0 0.83149 0.22599699999999998 0.352556 1.0000\n O O15 1.0 0.66851 0.22599699999999998 0.8525559999999996 1.0000\n O O16 1.0 0.16851 0.774003 0.6474439999999997 1.0000\n O O17 1.0 0.182012 0.271366 0.085922 1.0000\n O O18 1.0 0.682012 0.7286339999999999 0.41407799999999984 1.0000\n O O19 1.0 0.817988 0.7286339999999999 0.9140779999999996 1.0000\n O O20 1.0 0.317988 0.271366 0.585922 1.0000\n O O21 1.0 0.66276 0.354725 0.6887409999999998 1.0000\n O O22 1.0 0.16276 0.645275 0.811259 1.0000\n O O23 1.0 0.33724 0.645275 0.3112589999999999 1.0000\n O O24 1.0 0.83724 0.354725 0.18874099999999996 1.0000\n O O25 1.0 0.21454 0.056320999999999996 0.6674469999999997 1.0000\n O O26 1.0 0.71454 0.9436789999999999 0.832553 1.0000\n O O27 1.0 0.78546 0.9436789999999999 0.332553 1.0000\n O O28 1.0 0.28546 0.056320999999999996 0.16744699999999993 1.0000\n O O29 1.0 0.925378 0.09854299999999998 0.96354 1.0000\n O O30 1.0 0.425378 0.9014569999999997 0.53646 1.0000\n O O31 1.0 0.074622 0.9014569999999997 0.03646 1.0000\n O O32 1.0 0.574622 0.09854299999999998 0.46353999999999984 1.0000\n O O33 1.0 0.067358 0.320666 0.737092 1.0000\n O O34 1.0 0.567358 0.679334 0.7629079999999999 1.0000\n O O35 1.0 0.932642 0.679334 0.262908 1.0000\n O O36 1.0 0.43264199999999997 0.320666 0.23709199999999991 1.0000\n O O37 1.0 0.6652479999999998 0.9298109999999998 0.15797499999999992 1.0000\n O O38 1.0 0.165248 0.070189 0.34202499999999997 1.0000\n O O39 1.0 0.334752 0.070189 0.8420249999999997 1.0000\n O O40 1.0 0.834752 0.9298109999999998 0.657975 1.0000\n O O41 1.0 0.910966 0.105205 0.188206 1.0000\n O O42 1.0 0.410966 0.894795 0.31179399999999985 1.0000\n O O43 1.0 0.089034 0.894795 0.8117939999999997 1.0000\n O O44 1.0 0.5890339999999998 0.105205 0.6882059999999997 1.0000\n O O45 1.0 0.910527 0.55405 0.6754379999999996 1.0000\n O O46 1.0 0.410527 0.44595 0.824562 1.0000\n O O47 1.0 0.089473 0.44595 0.324562 1.0000\n O O48 1.0 0.589473 0.55405 0.175438 1.0000\n O O49 1.0 0.665132 0.4638119999999999 0.355368 1.0000\n O O50 1.0 0.165132 0.536188 0.144632 1.0000\n O O51 1.0 0.334868 0.536188 0.644632 1.0000\n O O52 1.0 0.834868 0.4638119999999999 0.8553679999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th8Te12Mo4O52Sb\n_chemical_formula_sum \"Th8 Te12 Mo4 O52 Sb1\"\n_cell_length_a 7.191032\n_cell_length_b 11.50721\n_cell_length_c 14.22629756\n_cell_angle_alpha 89.42976733999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.608051 0.747117 0.247209 1.0000\n Th Th2 1.0 0.108051 0.252883 0.25279099999999993 1.0000\n Th Th3 1.0 0.391949 0.252883 0.752791 1.0000\n Th Th4 1.0 0.8919489999999999 0.747117 0.7472089999999997 1.0000\n Th Th5 1.0 0.243966 0.080695 0.003013 1.0000\n Th Th6 1.0 0.7439659999999999 0.919305 0.49698699999999996 1.0000\n Th Th7 1.0 0.756034 0.919305 0.9969869999999996 1.0000\n Th Th8 1.0 0.256034 0.080695 0.5030129999999999 1.0000\n Te Te1 1.0 0.743219 0.231999 0.9793379999999997 1.0000\n Te Te2 1.0 0.243219 0.7680009999999999 0.520662 1.0000\n Te Te3 1.0 0.256781 0.7680009999999999 0.020661999999999993 1.0000\n Te Te4 1.0 0.756781 0.231999 0.4793379999999998 1.0000\n Te Te5 1.0 0.685263 0.055935 0.2457149999999999 1.0000\n Te Te6 1.0 0.185263 0.944065 0.254285 1.0000\n Te Te7 1.0 0.314737 0.944065 0.754285 1.0000\n Te Te8 1.0 0.8147369999999998 0.055935 0.7457149999999999 1.0000\n Te Te9 1.0 0.278341 0.38722899999999993 0.997747 1.0000\n Te Te10 1.0 0.7783409999999998 0.612771 0.502253 1.0000\n Te Te11 1.0 0.721659 0.612771 0.0022529999999999994 1.0000\n Te Te12 1.0 0.221659 0.38722899999999993 0.49774699999999983 1.0000\n Mo Mo1 1.0 0.629944 0.4176709999999999 0.23861599999999997 1.0000\n Mo Mo2 1.0 0.129944 0.582329 0.261384 1.0000\n Mo Mo3 1.0 0.370056 0.582329 0.7613839999999996 1.0000\n Mo Mo4 1.0 0.870056 0.4176709999999999 0.7386159999999997 1.0000\n O O1 1.0 0.739474 0.7378339999999999 0.08966299999999999 1.0000\n O O2 1.0 0.239474 0.262166 0.4103369999999999 1.0000\n O O3 1.0 0.260526 0.262166 0.9103369999999996 1.0000\n O O4 1.0 0.760526 0.7378339999999999 0.589663 1.0000\n O O5 1.0 0.424412 0.8869439999999998 0.9763229999999997 1.0000\n O O6 1.0 0.924412 0.113056 0.5236769999999998 1.0000\n O O7 1.0 0.575588 0.113056 0.023677 1.0000\n O O8 1.0 0.075588 0.8869439999999998 0.476323 1.0000\n O O9 1.0 0.466839 0.631853 0.975308 1.0000\n O O10 1.0 0.966839 0.3681469999999999 0.524692 1.0000\n O O11 1.0 0.533161 0.3681469999999999 0.024692 1.0000\n O O12 1.0 0.033161 0.631853 0.47530799999999984 1.0000\n O O13 1.0 0.33149 0.774003 0.147444 1.0000\n O O14 1.0 0.83149 0.22599699999999998 0.352556 1.0000\n O O15 1.0 0.66851 0.22599699999999998 0.8525559999999996 1.0000\n O O16 1.0 0.16851 0.774003 0.6474439999999997 1.0000\n O O17 1.0 0.182012 0.271366 0.085922 1.0000\n O O18 1.0 0.682012 0.7286339999999999 0.41407799999999984 1.0000\n O O19 1.0 0.817988 0.7286339999999999 0.9140779999999996 1.0000\n O O20 1.0 0.317988 0.271366 0.585922 1.0000\n O O21 1.0 0.66276 0.354725 0.6887409999999998 1.0000\n O O22 1.0 0.16276 0.645275 0.811259 1.0000\n O O23 1.0 0.33724 0.645275 0.3112589999999999 1.0000\n O O24 1.0 0.83724 0.354725 0.18874099999999996 1.0000\n O O25 1.0 0.21454 0.056320999999999996 0.6674469999999997 1.0000\n O O26 1.0 0.71454 0.9436789999999999 0.832553 1.0000\n O O27 1.0 0.78546 0.9436789999999999 0.332553 1.0000\n O O28 1.0 0.28546 0.056320999999999996 0.16744699999999993 1.0000\n O O29 1.0 0.925378 0.09854299999999998 0.96354 1.0000\n O O30 1.0 0.425378 0.9014569999999997 0.53646 1.0000\n O O31 1.0 0.074622 0.9014569999999997 0.03646 1.0000\n O O32 1.0 0.574622 0.09854299999999998 0.46353999999999984 1.0000\n O O33 1.0 0.067358 0.320666 0.737092 1.0000\n O O34 1.0 0.567358 0.679334 0.7629079999999999 1.0000\n O O35 1.0 0.932642 0.679334 0.262908 1.0000\n O O36 1.0 0.43264199999999997 0.320666 0.23709199999999991 1.0000\n O O37 1.0 0.6652479999999998 0.9298109999999998 0.15797499999999992 1.0000\n O O38 1.0 0.165248 0.070189 0.34202499999999997 1.0000\n O O39 1.0 0.334752 0.070189 0.8420249999999997 1.0000\n O O40 1.0 0.834752 0.9298109999999998 0.657975 1.0000\n O O41 1.0 0.910966 0.105205 0.188206 1.0000\n O O42 1.0 0.410966 0.894795 0.31179399999999985 1.0000\n O O43 1.0 0.089034 0.894795 0.8117939999999997 1.0000\n O O44 1.0 0.5890339999999998 0.105205 0.6882059999999997 1.0000\n O O45 1.0 0.910527 0.55405 0.6754379999999996 1.0000\n O O46 1.0 0.410527 0.44595 0.824562 1.0000\n O O47 1.0 0.089473 0.44595 0.324562 1.0000\n O O48 1.0 0.589473 0.55405 0.175438 1.0000\n O O49 1.0 0.665132 0.4638119999999999 0.355368 1.0000\n O O50 1.0 0.165132 0.536188 0.144632 1.0000\n O O51 1.0 0.334868 0.536188 0.644632 1.0000\n O O52 1.0 0.834868 0.4638119999999999 0.8553679999999998 1.0000\n Sb Sb1 1.0 0.276951984 0.14175617799999998 0.08052229 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6b15bcf-d423-4ac6-aa41-9bb03488c1c5", "mp_id": "mp-726132", "action_prompt": "Insert a Cs atom in the line between atoms at indices 2 and 5, and the inserted atom must be 4.16 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2N4Cl10\n_chemical_formula_sum \"Ta2 N4 Cl10\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2N4Cl10Cs\n_chemical_formula_sum \"Ta2 N4 Cl10 Cs1\"\n_cell_length_a 10.54070225\n_cell_length_b 10.54070225\n_cell_length_c 10.540702249999999\n_cell_angle_alpha 140.02971360000004\n_cell_angle_beta 140.02971360000004\n_cell_angle_gamma 57.80818553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.884017 0.8840170000000002 0.0 1.0000\n Ta Ta2 1.0 0.115983 0.11598300000000002 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.75 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.24999999999999972 0.7500000000000003 0.49999999999999994 1.0000\n N N4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cl Cl1 1.0 0.12749500000000002 0.12749500000000002 0.4591470000000001 1.0000\n Cl Cl2 1.0 0.668347 0.668347 0.540853 1.0000\n Cl Cl3 1.0 0.12749500000000002 0.668347 0.0 1.0000\n Cl Cl4 1.0 0.668347 0.12749500000000002 0.0 1.0000\n Cl Cl5 1.0 0.8725049999999998 0.8725050000000001 0.540853 1.0000\n Cl Cl6 1.0 0.3316529999999999 0.33165300000000003 0.4591470000000001 1.0000\n Cl Cl7 1.0 0.872505 0.33165300000000003 0.0 1.0000\n Cl Cl8 1.0 0.331653 0.8725050000000001 0.0 1.0000\n Cl Cl9 1.0 0.7582570000000001 0.758257 0.0 1.0000\n Cl Cl10 1.0 0.24174300000000007 0.24174300000000004 0.0 1.0000\n Cs Cs1 1.0 0.22549999999999998 0.22549999999999995 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca10d426-58dc-4bd1-918c-378c300cac00", "mp_id": "mp-1111080", "action_prompt": "Insert a Se atom in the line between atoms at indices 3 and 6, and the inserted atom must be 5.72 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3GaF6\n_chemical_formula_sum \"K3 Ga1 F6\"\n_cell_length_a 6.15047484\n_cell_length_b 6.15047484\n_cell_length_c 6.15047484\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.7500000000000004 0.7499999999999999 0.75 1.0000\n K K3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7821379400000003 0.21786206 0.21786206 1.0000\n F F2 1.0 0.21786206000000038 0.78213794 0.78213794 1.0000\n F F3 1.0 0.21786206000000002 0.78213794 0.21786206 1.0000\n F F4 1.0 0.7821379400000003 0.21786206 0.78213794 1.0000\n F F5 1.0 0.21786206000000002 0.21786206 0.78213794 1.0000\n F F6 1.0 0.7821379400000004 0.78213794 0.21786206 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3GaF6Se\n_chemical_formula_sum \"K3 Ga1 F6 Se1\"\n_cell_length_a 6.15047484\n_cell_length_b 6.15047484\n_cell_length_c 6.15047484\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.7500000000000004 0.7499999999999999 0.75 1.0000\n K K3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7821379400000003 0.21786206 0.21786206 1.0000\n F F2 1.0 0.21786206000000038 0.78213794 0.78213794 1.0000\n F F3 1.0 0.21786206000000002 0.78213794 0.21786206 1.0000\n F F4 1.0 0.7821379400000003 0.21786206 0.78213794 1.0000\n F F5 1.0 0.21786206000000002 0.21786206 0.78213794 1.0000\n F F6 1.0 0.7821379400000004 0.78213794 0.21786206 1.0000\n Se Se1 1.0 0.19367937134000002 0.6953206286600001 0.19367937134 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be91f17c-0880-4413-9557-f39b15ab7845", "mp_id": "mp-1182503", "action_prompt": "Insert a Sc atom in the line between atoms at indices 8 and 32, and the inserted atom must be 0.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16O34\n_chemical_formula_sum \"Fe16 O34\"\n_cell_length_a 5.88302\n_cell_length_b 10.13313594\n_cell_length_c 10.4412778\n_cell_angle_alpha 90.96816243\n_cell_angle_beta 90.07135306999999\n_cell_angle_gamma 90.0247319\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.998969 0.65266 0.110851 1.0000\n Fe Fe2 1.0 0.0004910000000000001 0.8517490000000001 0.622263 1.0000\n Fe Fe3 1.0 0.249949 0.169418 0.5819 1.0000\n Fe Fe4 1.0 0.250428 0.32473 0.089697 1.0000\n Fe Fe5 1.0 0.002035 0.34012100000000006 0.781625 1.0000\n Fe Fe6 1.0 0.002911 0.1387 0.272363 1.0000\n Fe Fe7 1.0 0.249477 0.822288 0.312367 1.0000\n Fe Fe8 1.0 0.24986 0.660339 0.798706 1.0000\n Fe Fe9 1.0 0.500225 0.652412 0.111084 1.0000\n Fe Fe10 1.0 0.499263 0.851464 0.621813 1.0000\n Fe Fe11 1.0 0.749643 0.165433 0.575089 1.0000\n Fe Fe12 1.0 0.7541 0.17383599999999996 0.974536 1.0000\n Fe Fe13 1.0 0.496241 0.338955 0.7829459999999999 1.0000\n Fe Fe14 1.0 0.493792 0.139188 0.272817 1.0000\n Fe Fe15 1.0 0.749652 0.821432 0.312358 1.0000\n Fe Fe16 1.0 0.749113 0.657117 0.797712 1.0000\n O O1 1.0 0.9981559999999999 0.698657 0.306956 1.0000\n O O2 1.0 0.995661 0.946653 0.298756 1.0000\n O O3 1.0 0.999989 0.660163 0.678955 1.0000\n O O4 1.0 0.998545 0.665948 0.917548 1.0000\n O O5 1.0 0.251153 0.210698 0.76483 1.0000\n O O6 1.0 0.252901 0.46171199999999996 0.7893139999999998 1.0000\n O O7 1.0 0.247083 0.11799899999999999 0.152603 1.0000\n O O8 1.0 0.248708 0.154669 0.3988689999999999 1.0000\n O O9 1.0 0.992222 0.291159 0.589339 1.0000\n O O10 1.0 0.9975769999999999 0.044825 0.595177 1.0000\n O O11 1.0 0.049175 0.323028 0.231047 1.0000\n O O12 1.0 0.003544 0.300562 0.971923 1.0000\n O O13 1.0 0.249994 0.774069 0.120209 1.0000\n O O14 1.0 0.249618 0.526815 0.103959 1.0000\n O O15 1.0 0.250244 0.859155 0.742564 1.0000\n O O16 1.0 0.24937 0.8281419999999999 0.503148 1.0000\n O O17 1.0 0.501565 0.698448 0.307487 1.0000\n O O18 1.0 0.502787 0.946741 0.299069 1.0000\n O O19 1.0 0.498877 0.6612 0.6779 1.0000\n O O20 1.0 0.500664 0.666608 0.9177 1.0000\n O O21 1.0 0.7460989999999998 0.211804 0.786983 1.0000\n O O22 1.0 0.7462549999999999 0.460079 0.7834249999999999 1.0000\n O O23 1.0 0.747551 0.132772 0.150644 1.0000\n O O24 1.0 0.7496649999999999 0.167106 0.385778 1.0000\n O O25 1.0 0.506048 0.290454 0.588073 1.0000\n O O26 1.0 0.501817 0.043975 0.593901 1.0000\n O O27 1.0 0.496617 0.295769 0.9729270000000001 1.0000\n O O28 1.0 0.7492789999999999 0.778436 0.118347 1.0000\n O O29 1.0 0.749456 0.539551 0.11630899999999998 1.0000\n O O30 1.0 0.749245 0.859393 0.741215 1.0000\n O O31 1.0 0.7500889999999999 0.827447 0.503387 1.0000\n O O32 1.0 0.594546 0.016141000000000003 0.9427580000000001 1.0000\n O O33 1.0 0.9309029999999999 0.024705 0.941115 1.0000\n O O34 1.0 0.448448 0.324278 0.23165900000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16O34Sc\n_chemical_formula_sum \"Fe16 O34 Sc1\"\n_cell_length_a 5.88302\n_cell_length_b 10.13313594\n_cell_length_c 10.4412778\n_cell_angle_alpha 90.96816243\n_cell_angle_beta 90.07135306999999\n_cell_angle_gamma 90.0247319\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.998969 0.65266 0.110851 1.0000\n Fe Fe2 1.0 0.0004910000000000001 0.8517490000000001 0.622263 1.0000\n Fe Fe3 1.0 0.249949 0.169418 0.5819 1.0000\n Fe Fe4 1.0 0.250428 0.32473 0.089697 1.0000\n Fe Fe5 1.0 0.002035 0.34012100000000006 0.781625 1.0000\n Fe Fe6 1.0 0.002911 0.1387 0.272363 1.0000\n Fe Fe7 1.0 0.249477 0.822288 0.312367 1.0000\n Fe Fe8 1.0 0.24986 0.660339 0.798706 1.0000\n Fe Fe9 1.0 0.500225 0.652412 0.111084 1.0000\n Fe Fe10 1.0 0.499263 0.851464 0.621813 1.0000\n Fe Fe11 1.0 0.749643 0.165433 0.575089 1.0000\n Fe Fe12 1.0 0.7541 0.17383599999999996 0.974536 1.0000\n Fe Fe13 1.0 0.496241 0.338955 0.7829459999999999 1.0000\n Fe Fe14 1.0 0.493792 0.139188 0.272817 1.0000\n Fe Fe15 1.0 0.749652 0.821432 0.312358 1.0000\n Fe Fe16 1.0 0.749113 0.657117 0.797712 1.0000\n O O1 1.0 0.9981559999999999 0.698657 0.306956 1.0000\n O O2 1.0 0.995661 0.946653 0.298756 1.0000\n O O3 1.0 0.999989 0.660163 0.678955 1.0000\n O O4 1.0 0.998545 0.665948 0.917548 1.0000\n O O5 1.0 0.251153 0.210698 0.76483 1.0000\n O O6 1.0 0.252901 0.46171199999999996 0.7893139999999998 1.0000\n O O7 1.0 0.247083 0.11799899999999999 0.152603 1.0000\n O O8 1.0 0.248708 0.154669 0.3988689999999999 1.0000\n O O9 1.0 0.992222 0.291159 0.589339 1.0000\n O O10 1.0 0.9975769999999999 0.044825 0.595177 1.0000\n O O11 1.0 0.049175 0.323028 0.231047 1.0000\n O O12 1.0 0.003544 0.300562 0.971923 1.0000\n O O13 1.0 0.249994 0.774069 0.120209 1.0000\n O O14 1.0 0.249618 0.526815 0.103959 1.0000\n O O15 1.0 0.250244 0.859155 0.742564 1.0000\n O O16 1.0 0.24937 0.8281419999999999 0.503148 1.0000\n O O17 1.0 0.501565 0.698448 0.307487 1.0000\n O O18 1.0 0.502787 0.946741 0.299069 1.0000\n O O19 1.0 0.498877 0.6612 0.6779 1.0000\n O O20 1.0 0.500664 0.666608 0.9177 1.0000\n O O21 1.0 0.7460989999999998 0.211804 0.786983 1.0000\n O O22 1.0 0.7462549999999999 0.460079 0.7834249999999999 1.0000\n O O23 1.0 0.747551 0.132772 0.150644 1.0000\n O O24 1.0 0.7496649999999999 0.167106 0.385778 1.0000\n O O25 1.0 0.506048 0.290454 0.588073 1.0000\n O O26 1.0 0.501817 0.043975 0.593901 1.0000\n O O27 1.0 0.496617 0.295769 0.9729270000000001 1.0000\n O O28 1.0 0.7492789999999999 0.778436 0.118347 1.0000\n O O29 1.0 0.749456 0.539551 0.11630899999999998 1.0000\n O O30 1.0 0.749245 0.859393 0.741215 1.0000\n O O31 1.0 0.7500889999999999 0.827447 0.503387 1.0000\n O O32 1.0 0.594546 0.016141000000000003 0.9427580000000001 1.0000\n O O33 1.0 0.9309029999999999 0.024705 0.941115 1.0000\n O O34 1.0 0.448448 0.324278 0.23165900000000003 1.0000\n Sc Sc1 1.0 0.5004541400000001 0.660284156 0.144668913 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4994cc8f-508e-4df5-84bb-14d97b9e6896", "mp_id": "mp-767632", "action_prompt": "Insert a Hg atom in the line between atoms at indices 6 and 9, and the inserted atom must be 3.41 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4O16\n_chemical_formula_sum \"V4 P4 O16\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4O16Hg\n_chemical_formula_sum \"V4 P4 O16 Hg1\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n Hg Hg1 1.0 0.23376564257000002 0.4431037944200001 0.6464754363799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f7bf0db-c8f0-4167-89ca-ac0f5bf97337", "mp_id": "mp-1191979", "action_prompt": "Insert a Lu atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Tl4F16\n_chemical_formula_sum \"Rb4 Tl4 F16\"\n_cell_length_a 6.338922\n_cell_length_b 8.451161\n_cell_length_c 8.626718\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.492111 0.693806 0.764843 1.0000\n Rb Rb2 1.0 0.507889 0.306194 0.264843 1.0000\n Rb Rb3 1.0 0.492111 0.806194 0.264843 1.0000\n Rb Rb4 1.0 0.507889 0.193806 0.764843 1.0000\n Tl Tl1 1.0 0.000248 0.506778 0.012541 1.0000\n Tl Tl2 1.0 0.9997520000000002 0.49322200000000005 0.512541 1.0000\n Tl Tl3 1.0 0.000248 0.993222 0.512541 1.0000\n Tl Tl4 1.0 0.9997520000000002 0.006778 0.012541 1.0000\n F F1 1.0 0.138602 0.7573260000000003 0.02163 1.0000\n F F2 1.0 0.8613980000000002 0.24267400000000003 0.52163 1.0000\n F F3 1.0 0.138602 0.742674 0.52163 1.0000\n F F4 1.0 0.8613980000000002 0.257326 0.02163 1.0000\n F F5 1.0 0.8914940000000002 0.517498 0.761899 1.0000\n F F6 1.0 0.10850600000000003 0.48250200000000004 0.261899 1.0000\n F F7 1.0 0.8914940000000002 0.982502 0.261899 1.0000\n F F8 1.0 0.10850600000000003 0.017498 0.761899 1.0000\n F F9 1.0 0.302894 0.436191 0.945231 1.0000\n F F10 1.0 0.697106 0.563809 0.445231 1.0000\n F F11 1.0 0.302894 0.063809 0.445231 1.0000\n F F12 1.0 0.697106 0.9361910000000002 0.945231 1.0000\n F F13 1.0 0.6976520000000002 0.58688 0.073857 1.0000\n F F14 1.0 0.302348 0.41312000000000015 0.573857 1.0000\n F F15 1.0 0.6976520000000002 0.91312 0.573857 1.0000\n F F16 1.0 0.302348 0.08688 0.073857 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Tl4F16Lu\n_chemical_formula_sum \"Rb4 Tl4 F16 Lu1\"\n_cell_length_a 6.338922\n_cell_length_b 8.451161\n_cell_length_c 8.626718\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.492111 0.693806 0.764843 1.0000\n Rb Rb2 1.0 0.507889 0.306194 0.264843 1.0000\n Rb Rb3 1.0 0.492111 0.806194 0.264843 1.0000\n Rb Rb4 1.0 0.507889 0.193806 0.764843 1.0000\n Tl Tl1 1.0 0.000248 0.506778 0.012541 1.0000\n Tl Tl2 1.0 0.9997520000000002 0.49322200000000005 0.512541 1.0000\n Tl Tl3 1.0 0.000248 0.993222 0.512541 1.0000\n Tl Tl4 1.0 0.9997520000000002 0.006778 0.012541 1.0000\n F F1 1.0 0.138602 0.7573260000000003 0.02163 1.0000\n F F2 1.0 0.8613980000000002 0.24267400000000003 0.52163 1.0000\n F F3 1.0 0.138602 0.742674 0.52163 1.0000\n F F4 1.0 0.8613980000000002 0.257326 0.02163 1.0000\n F F5 1.0 0.8914940000000002 0.517498 0.761899 1.0000\n F F6 1.0 0.10850600000000003 0.48250200000000004 0.261899 1.0000\n F F7 1.0 0.8914940000000002 0.982502 0.261899 1.0000\n F F8 1.0 0.10850600000000003 0.017498 0.761899 1.0000\n F F9 1.0 0.302894 0.436191 0.945231 1.0000\n F F10 1.0 0.697106 0.563809 0.445231 1.0000\n F F11 1.0 0.302894 0.063809 0.445231 1.0000\n F F12 1.0 0.697106 0.9361910000000002 0.945231 1.0000\n F F13 1.0 0.6976520000000002 0.58688 0.073857 1.0000\n F F14 1.0 0.302348 0.41312000000000015 0.573857 1.0000\n F F15 1.0 0.6976520000000002 0.91312 0.573857 1.0000\n F F16 1.0 0.302348 0.08688 0.073857 1.0000\n Lu Lu1 1.0 0.503597384 0.411624464 0.40084299999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "956d7e6e-fad9-4daf-a1e9-c89350d37499", "mp_id": "mp-1095658", "action_prompt": "Insert a Rb atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.38 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8Au4\n_chemical_formula_sum \"Tb8 Au4\"\n_cell_length_a 4.97480589\n_cell_length_b 7.11026814\n_cell_length_c 8.92548935\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.75 0.64875559 0.58469405 1.0000\n Tb Tb2 1.0 0.75 0.14875559 0.91530595 1.0000\n Tb Tb3 1.0 0.25 0.35124441 0.4153059500000001 1.0000\n Tb Tb4 1.0 0.25 0.8512444099999998 0.08469405 1.0000\n Tb Tb5 1.0 0.75 0.0097326 0.3253772200000001 1.0000\n Tb Tb6 1.0 0.75 0.5097336 0.17462378 1.0000\n Tb Tb7 1.0 0.25 0.9902664 0.67462378 1.0000\n Tb Tb8 1.0 0.25 0.4902673999999999 0.82537722 1.0000\n Au Au1 1.0 0.75 0.24248418 0.59457831 1.0000\n Au Au2 1.0 0.75 0.74248318 0.9054206900000001 1.0000\n Au Au3 1.0 0.25 0.7575168199999998 0.40542069 1.0000\n Au Au4 1.0 0.25 0.25751582 0.09457831 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8Au4Rb\n_chemical_formula_sum \"Tb8 Au4 Rb1\"\n_cell_length_a 4.97480589\n_cell_length_b 7.11026814\n_cell_length_c 8.92548935\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.75 0.64875559 0.58469405 1.0000\n Tb Tb2 1.0 0.75 0.14875559 0.91530595 1.0000\n Tb Tb3 1.0 0.25 0.35124441 0.4153059500000001 1.0000\n Tb Tb4 1.0 0.25 0.8512444099999998 0.08469405 1.0000\n Tb Tb5 1.0 0.75 0.0097326 0.3253772200000001 1.0000\n Tb Tb6 1.0 0.75 0.5097336 0.17462378 1.0000\n Tb Tb7 1.0 0.25 0.9902664 0.67462378 1.0000\n Tb Tb8 1.0 0.25 0.4902673999999999 0.82537722 1.0000\n Au Au1 1.0 0.75 0.24248418 0.59457831 1.0000\n Au Au2 1.0 0.75 0.74248318 0.9054206900000001 1.0000\n Au Au3 1.0 0.25 0.7575168199999998 0.40542069 1.0000\n Au Au4 1.0 0.25 0.25751582 0.09457831 1.0000\n Rb Rb1 1.0 0.3855 0.7534427035599999 0.54092069 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2146332-b1c9-44f0-b643-964bdb110fa2", "mp_id": "mp-831055", "action_prompt": "Insert a Er atom in the line between atoms at indices 38 and 9, and the inserted atom must be 1.70 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4P8O28\n_chemical_formula_sum \"Li4 Cr4 P8 O28\"\n_cell_length_a 8.449545\n_cell_length_b 6.999415\n_cell_length_c 9.187202510000002\n_cell_angle_alpha 67.79545209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.572674 0.20066799999999996 0.904606 1.0000\n Li Li2 1.0 0.072674 0.7993320000000004 0.595394 1.0000\n Li Li3 1.0 0.927326 0.20066799999999999 0.404606 1.0000\n Li Li4 1.0 0.427326 0.7993320000000004 0.095394 1.0000\n Cr Cr1 1.0 0.9336960000000003 0.3034540000000001 0.8163579999999998 1.0000\n Cr Cr2 1.0 0.433696 0.6965460000000001 0.683642 1.0000\n Cr Cr3 1.0 0.566304 0.30345399999999995 0.316358 1.0000\n Cr Cr4 1.0 0.06630400000000002 0.696546 0.18364199999999997 1.0000\n P P1 1.0 0.717854 0.527026 0.533567 1.0000\n P P2 1.0 0.217854 0.472974 0.966433 1.0000\n P P3 1.0 0.734365 0.936093 0.241866 1.0000\n P P4 1.0 0.234365 0.063907 0.258134 1.0000\n P P5 1.0 0.765635 0.9360930000000001 0.741866 1.0000\n P P6 1.0 0.265635 0.06390699999999998 0.758134 1.0000\n P P7 1.0 0.782146 0.527026 0.033567 1.0000\n P P8 1.0 0.282146 0.472974 0.466433 1.0000\n O O1 1.0 0.580579 0.49429199999999995 0.649648 1.0000\n O O2 1.0 0.880156 0.520873 0.614063 1.0000\n O O3 1.0 0.777008 0.375058 0.9484619999999999 1.0000\n O O4 1.0 0.27700800000000003 0.624942 0.551538 1.0000\n O O5 1.0 0.3801560000000001 0.479127 0.885937 1.0000\n O O6 1.0 0.689886 0.753112 0.40832899999999983 1.0000\n O O7 1.0 0.08057900000000001 0.505708 0.850352 1.0000\n O O8 1.0 0.24125600000000003 0.875683 0.208814 1.0000\n O O9 1.0 0.899179 0.884532 0.195065 1.0000\n O O10 1.0 0.607687 0.9552160000000001 0.122991 1.0000\n O O11 1.0 0.810114 0.753112 0.908329 1.0000\n O O12 1.0 0.107687 0.04478399999999999 0.377009 1.0000\n O O13 1.0 0.258744 0.875683 0.708814 1.0000\n O O14 1.0 0.600821 0.884532 0.695065 1.0000\n O O15 1.0 0.399179 0.11546800000000002 0.304935 1.0000\n O O16 1.0 0.741256 0.124317 0.291186 1.0000\n O O17 1.0 0.892313 0.9552160000000002 0.622991 1.0000\n O O18 1.0 0.189886 0.24688800000000002 0.091671 1.0000\n O O19 1.0 0.392313 0.04478399999999999 0.877009 1.0000\n O O20 1.0 0.100821 0.11546800000000002 0.804935 1.0000\n O O21 1.0 0.758744 0.12431700000000002 0.791186 1.0000\n O O22 1.0 0.9194210000000002 0.49429199999999995 0.149648 1.0000\n O O23 1.0 0.310114 0.24688800000000002 0.591671 1.0000\n O O24 1.0 0.619844 0.5208730000000003 0.114063 1.0000\n O O25 1.0 0.722992 0.37505800000000006 0.44846199999999997 1.0000\n O O26 1.0 0.222992 0.624942 0.051538 1.0000\n O O27 1.0 0.11984400000000002 0.47912700000000025 0.38593699999999986 1.0000\n O O28 1.0 0.419421 0.5057080000000002 0.350352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4P8O28Er\n_chemical_formula_sum \"Li4 Cr4 P8 O28 Er1\"\n_cell_length_a 8.449545\n_cell_length_b 6.999415\n_cell_length_c 9.187202510000002\n_cell_angle_alpha 67.79545209\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.572674 0.20066799999999996 0.904606 1.0000\n Li Li2 1.0 0.072674 0.7993320000000004 0.595394 1.0000\n Li Li3 1.0 0.927326 0.20066799999999999 0.404606 1.0000\n Li Li4 1.0 0.427326 0.7993320000000004 0.095394 1.0000\n Cr Cr1 1.0 0.9336960000000003 0.3034540000000001 0.8163579999999998 1.0000\n Cr Cr2 1.0 0.433696 0.6965460000000001 0.683642 1.0000\n Cr Cr3 1.0 0.566304 0.30345399999999995 0.316358 1.0000\n Cr Cr4 1.0 0.06630400000000002 0.696546 0.18364199999999997 1.0000\n P P1 1.0 0.717854 0.527026 0.533567 1.0000\n P P2 1.0 0.217854 0.472974 0.966433 1.0000\n P P3 1.0 0.734365 0.936093 0.241866 1.0000\n P P4 1.0 0.234365 0.063907 0.258134 1.0000\n P P5 1.0 0.765635 0.9360930000000001 0.741866 1.0000\n P P6 1.0 0.265635 0.06390699999999998 0.758134 1.0000\n P P7 1.0 0.782146 0.527026 0.033567 1.0000\n P P8 1.0 0.282146 0.472974 0.466433 1.0000\n O O1 1.0 0.580579 0.49429199999999995 0.649648 1.0000\n O O2 1.0 0.880156 0.520873 0.614063 1.0000\n O O3 1.0 0.777008 0.375058 0.9484619999999999 1.0000\n O O4 1.0 0.27700800000000003 0.624942 0.551538 1.0000\n O O5 1.0 0.3801560000000001 0.479127 0.885937 1.0000\n O O6 1.0 0.689886 0.753112 0.40832899999999983 1.0000\n O O7 1.0 0.08057900000000001 0.505708 0.850352 1.0000\n O O8 1.0 0.24125600000000003 0.875683 0.208814 1.0000\n O O9 1.0 0.899179 0.884532 0.195065 1.0000\n O O10 1.0 0.607687 0.9552160000000001 0.122991 1.0000\n O O11 1.0 0.810114 0.753112 0.908329 1.0000\n O O12 1.0 0.107687 0.04478399999999999 0.377009 1.0000\n O O13 1.0 0.258744 0.875683 0.708814 1.0000\n O O14 1.0 0.600821 0.884532 0.695065 1.0000\n O O15 1.0 0.399179 0.11546800000000002 0.304935 1.0000\n O O16 1.0 0.741256 0.124317 0.291186 1.0000\n O O17 1.0 0.892313 0.9552160000000002 0.622991 1.0000\n O O18 1.0 0.189886 0.24688800000000002 0.091671 1.0000\n O O19 1.0 0.392313 0.04478399999999999 0.877009 1.0000\n O O20 1.0 0.100821 0.11546800000000002 0.804935 1.0000\n O O21 1.0 0.758744 0.12431700000000002 0.791186 1.0000\n O O22 1.0 0.9194210000000002 0.49429199999999995 0.149648 1.0000\n O O23 1.0 0.310114 0.24688800000000002 0.591671 1.0000\n O O24 1.0 0.619844 0.5208730000000003 0.114063 1.0000\n O O25 1.0 0.722992 0.37505800000000006 0.44846199999999997 1.0000\n O O26 1.0 0.222992 0.624942 0.051538 1.0000\n O O27 1.0 0.11984400000000002 0.47912700000000025 0.38593699999999986 1.0000\n O O28 1.0 0.419421 0.5057080000000002 0.350352 1.0000\n Er Er1 1.0 0.2741326 0.3350615399999999 0.7378281800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "143a593e-d808-4e27-b02f-79a76b413997", "mp_id": "mp-774237", "action_prompt": "Insert a Ts atom in the line between atoms at indices 9 and 2, and the inserted atom must be 4.58 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Cr2Ni5O12\n_chemical_formula_sum \"Li5 Cr2 Ni5 O12\"\n_cell_length_a 5.11569181\n_cell_length_b 5.11569181\n_cell_length_c 9.77111095\n_cell_angle_alpha 84.65273787000001\n_cell_angle_beta 84.65273787000001\n_cell_angle_gamma 121.29044020000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.829635 0.670625 0.752042 1.0000\n Li Li2 1.0 0.672301 0.8294 0.246919 1.0000\n Li Li3 1.0 0.329375 0.170365 0.247958 1.0000\n Li Li4 1.0 0.17060000000000003 0.32769899999999996 0.753081 1.0000\n Li Li5 1.0 0.081135 0.918865 0.0 1.0000\n Cr Cr1 1.0 0.743258 0.256742 0.0 1.0000\n Cr Cr2 1.0 0.250942 0.749058 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.9183790000000001 0.08162099999999997 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.002892999999999989 0.507635 0.24651099999999998 1.0000\n Ni Ni3 1.0 0.492365 0.997107 0.753489 1.0000\n Ni Ni4 1.0 0.581451 0.418549 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.4159649999999999 0.5840349999999999 0.0 1.0000\n O O1 1.0 0.04867399999999996 0.23983799999999997 0.114982 1.0000\n O O2 1.0 0.7601619999999998 0.9513259999999997 0.8850180000000001 1.0000\n O O3 1.0 0.8870290000000002 0.386478 0.616181 1.0000\n O O4 1.0 0.6135220000000001 0.11297100000000002 0.383819 1.0000\n O O5 1.0 0.7064360000000002 0.521372 0.116796 1.0000\n O O6 1.0 0.47862800000000005 0.29356400000000005 0.883204 1.0000\n O O7 1.0 0.5231870000000001 0.7125199999999999 0.619111 1.0000\n O O8 1.0 0.28748 0.476813 0.380889 1.0000\n O O9 1.0 0.4050960000000002 0.8865750000000001 0.11631699999999999 1.0000\n O O10 1.0 0.11342499999999997 0.594904 0.883683 1.0000\n O O11 1.0 0.21164 0.023576999999999966 0.620301 1.0000\n O O12 1.0 0.9764230000000004 0.7883600000000001 0.379699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Cr2Ni5O12Ts\n_chemical_formula_sum \"Li5 Cr2 Ni5 O12 Ts1\"\n_cell_length_a 5.11569181\n_cell_length_b 5.11569181\n_cell_length_c 9.77111095\n_cell_angle_alpha 84.65273787000001\n_cell_angle_beta 84.65273787000001\n_cell_angle_gamma 121.29044020000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.829635 0.670625 0.752042 1.0000\n Li Li2 1.0 0.672301 0.8294 0.246919 1.0000\n Li Li3 1.0 0.329375 0.170365 0.247958 1.0000\n Li Li4 1.0 0.17060000000000003 0.32769899999999996 0.753081 1.0000\n Li Li5 1.0 0.081135 0.918865 0.0 1.0000\n Cr Cr1 1.0 0.743258 0.256742 0.0 1.0000\n Cr Cr2 1.0 0.250942 0.749058 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.9183790000000001 0.08162099999999997 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.002892999999999989 0.507635 0.24651099999999998 1.0000\n Ni Ni3 1.0 0.492365 0.997107 0.753489 1.0000\n Ni Ni4 1.0 0.581451 0.418549 0.4999999999999999 1.0000\n Ni Ni5 1.0 0.4159649999999999 0.5840349999999999 0.0 1.0000\n O O1 1.0 0.04867399999999996 0.23983799999999997 0.114982 1.0000\n O O2 1.0 0.7601619999999998 0.9513259999999997 0.8850180000000001 1.0000\n O O3 1.0 0.8870290000000002 0.386478 0.616181 1.0000\n O O4 1.0 0.6135220000000001 0.11297100000000002 0.383819 1.0000\n O O5 1.0 0.7064360000000002 0.521372 0.116796 1.0000\n O O6 1.0 0.47862800000000005 0.29356400000000005 0.883204 1.0000\n O O7 1.0 0.5231870000000001 0.7125199999999999 0.619111 1.0000\n O O8 1.0 0.28748 0.476813 0.380889 1.0000\n O O9 1.0 0.4050960000000002 0.8865750000000001 0.11631699999999999 1.0000\n O O10 1.0 0.11342499999999997 0.594904 0.883683 1.0000\n O O11 1.0 0.21164 0.023576999999999966 0.620301 1.0000\n O O12 1.0 0.9764230000000004 0.7883600000000001 0.379699 1.0000\n Ts Ts1 1.0 0.37973891000000004 0.42582827800000006 0.404167079 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ca792e7-6a6b-4e54-b680-5a375895324d", "mp_id": "mp-1226157", "action_prompt": "Insert a Ag atom in the line between atoms at indices 12 and 10, and the inserted atom must be 0.72 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TiW3O12\n_chemical_formula_sum \"Cs2 Ti1 W3 O12\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TiW3O12Ag\n_chemical_formula_sum \"Cs2 Ti1 W3 O12 Ag1\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n Ag Ag1 1.0 0.15739181599999996 0.6464958418399999 0.71678058728 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "775cd73d-e0ea-40e6-98e6-1e96ad5baf6a", "mp_id": "mp-1189135", "action_prompt": "Insert a Pr atom in the line between atoms at indices 16 and 4, and the inserted atom must be 1.35 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Cu6Sb8\n_chemical_formula_sum \"Dy6 Cu6 Sb8\"\n_cell_length_a 8.26057995\n_cell_length_b 8.26057995\n_cell_length_c 8.26057995\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.875 0.25 0.125 1.0000\n Dy Dy2 1.0 0.625 0.75 0.375 1.0000\n Dy Dy3 1.0 0.24999999999999994 0.12499999999999997 0.8749999999999999 1.0000\n Dy Dy4 1.0 0.75 0.375 0.625 1.0000\n Dy Dy5 1.0 0.12500000000000017 0.8750000000000003 0.25 1.0000\n Dy Dy6 1.0 0.375 0.6250000000000003 0.75 1.0000\n Cu Cu1 1.0 0.37500000000000006 0.25000000000000017 0.625 1.0000\n Cu Cu2 1.0 0.12499999999999996 0.75 0.8749999999999999 1.0000\n Cu Cu3 1.0 0.2500000000000001 0.6250000000000003 0.375 1.0000\n Cu Cu4 1.0 0.75 0.8750000000000003 0.125 1.0000\n Cu Cu5 1.0 0.6249999999999999 0.375 0.25 1.0000\n Cu Cu6 1.0 0.875 0.12500000000000008 0.75 1.0000\n Sb Sb1 1.0 0.65754276 0.5 0.0 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.702114626855952e-17 0.6575427599999999 1.0000\n Sb Sb3 1.0 1.0752010452972194e-16 0.6575427600000003 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.8424572400000006 0.8424572400000003 0.84245724 1.0000\n Sb Sb5 1.0 0.4999999999999999 0.0 0.15754276 1.0000\n Sb Sb6 1.0 0.15754276000000003 0.5 0.0 1.0000\n Sb Sb7 1.0 6.720006533107621e-18 0.15754276 0.49999999999999994 1.0000\n Sb Sb8 1.0 0.34245724000000005 0.34245724000000016 0.34245724 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Cu6Sb8Pr\n_chemical_formula_sum \"Dy6 Cu6 Sb8 Pr1\"\n_cell_length_a 8.26057995\n_cell_length_b 8.26057995\n_cell_length_c 8.26057995\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.875 0.25 0.125 1.0000\n Dy Dy2 1.0 0.625 0.75 0.375 1.0000\n Dy Dy3 1.0 0.24999999999999994 0.12499999999999997 0.8749999999999999 1.0000\n Dy Dy4 1.0 0.75 0.375 0.625 1.0000\n Dy Dy5 1.0 0.12500000000000017 0.8750000000000003 0.25 1.0000\n Dy Dy6 1.0 0.375 0.6250000000000003 0.75 1.0000\n Cu Cu1 1.0 0.37500000000000006 0.25000000000000017 0.625 1.0000\n Cu Cu2 1.0 0.12499999999999996 0.75 0.8749999999999999 1.0000\n Cu Cu3 1.0 0.2500000000000001 0.6250000000000003 0.375 1.0000\n Cu Cu4 1.0 0.75 0.8750000000000003 0.125 1.0000\n Cu Cu5 1.0 0.6249999999999999 0.375 0.25 1.0000\n Cu Cu6 1.0 0.875 0.12500000000000008 0.75 1.0000\n Sb Sb1 1.0 0.65754276 0.5 0.0 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.702114626855952e-17 0.6575427599999999 1.0000\n Sb Sb3 1.0 1.0752010452972194e-16 0.6575427600000003 0.49999999999999994 1.0000\n Sb Sb4 1.0 0.8424572400000006 0.8424572400000003 0.84245724 1.0000\n Sb Sb5 1.0 0.4999999999999999 0.0 0.15754276 1.0000\n Sb Sb6 1.0 0.15754276000000003 0.5 0.0 1.0000\n Sb Sb7 1.0 6.720006533107621e-18 0.15754276 0.49999999999999994 1.0000\n Sb Sb8 1.0 0.34245724000000005 0.34245724000000016 0.34245724 1.0000\n Pr Pr1 1.0 0.4414999999999999 0.13650000000000007 0.17196608944000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02657ce4-4caa-46f3-bd4b-c9b24d21409e", "mp_id": "mp-1211273", "action_prompt": "Insert a Mo atom in the line between atoms at indices 7 and 6, and the inserted atom must be 3.41 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Cr4Se8O4\n_chemical_formula_sum \"La4 Cr4 Se8 O4\"\n_cell_length_a 3.898326\n_cell_length_b 8.78312\n_cell_length_c 11.70561\n_cell_angle_alpha 90.00068837\n_cell_angle_beta 89.99871699\n_cell_angle_gamma 90.00050427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.749998 0.9538599999999999 0.8617319999999998 1.0000\n La La2 1.0 0.249982 0.046125 0.138275 1.0000\n La La3 1.0 0.250004 0.546127 0.3617 1.0000\n La La4 1.0 0.749998 0.453874 0.638292 1.0000\n Cr Cr1 1.0 0.250011 0.675256 0.026404 1.0000\n Cr Cr2 1.0 0.750037 0.324765 0.9735959999999998 1.0000\n Cr Cr3 1.0 0.750014 0.824708 0.526415 1.0000\n Cr Cr4 1.0 0.249997 0.175267 0.4735849999999999 1.0000\n Se Se1 1.0 0.749997 0.746398 0.171028 1.0000\n Se Se2 1.0 0.249996 0.253609 0.828981 1.0000\n Se Se3 1.0 0.249999 0.7536 0.671031 1.0000\n Se Se4 1.0 0.750003 0.246394 0.328968 1.0000\n Se Se5 1.0 0.750008 0.595825 0.893456 1.0000\n Se Se6 1.0 0.250011 0.404169 0.10654199999999997 1.0000\n Se Se7 1.0 0.249999 0.904178 0.393463 1.0000\n Se Se8 1.0 0.750004 0.095833 0.60654 1.0000\n O O1 1.0 0.749989 0.609505 0.46435199999999993 1.0000\n O O2 1.0 0.250005 0.390497 0.535643 1.0000\n O O3 1.0 0.2499760000000001 0.890509 0.964342 1.0000\n O O4 1.0 0.749969 0.109501 0.03565599999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Cr4Se8O4Mo\n_chemical_formula_sum \"La4 Cr4 Se8 O4 Mo1\"\n_cell_length_a 3.898326\n_cell_length_b 8.78312\n_cell_length_c 11.70561\n_cell_angle_alpha 90.00068837\n_cell_angle_beta 89.99871699\n_cell_angle_gamma 90.00050427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.749998 0.9538599999999999 0.8617319999999998 1.0000\n La La2 1.0 0.249982 0.046125 0.138275 1.0000\n La La3 1.0 0.250004 0.546127 0.3617 1.0000\n La La4 1.0 0.749998 0.453874 0.638292 1.0000\n Cr Cr1 1.0 0.250011 0.675256 0.026404 1.0000\n Cr Cr2 1.0 0.750037 0.324765 0.9735959999999998 1.0000\n Cr Cr3 1.0 0.750014 0.824708 0.526415 1.0000\n Cr Cr4 1.0 0.249997 0.175267 0.4735849999999999 1.0000\n Se Se1 1.0 0.749997 0.746398 0.171028 1.0000\n Se Se2 1.0 0.249996 0.253609 0.828981 1.0000\n Se Se3 1.0 0.249999 0.7536 0.671031 1.0000\n Se Se4 1.0 0.750003 0.246394 0.328968 1.0000\n Se Se5 1.0 0.750008 0.595825 0.893456 1.0000\n Se Se6 1.0 0.250011 0.404169 0.10654199999999997 1.0000\n Se Se7 1.0 0.249999 0.904178 0.393463 1.0000\n Se Se8 1.0 0.750004 0.095833 0.60654 1.0000\n O O1 1.0 0.749989 0.609505 0.46435199999999993 1.0000\n O O2 1.0 0.250005 0.390497 0.535643 1.0000\n O O3 1.0 0.2499760000000001 0.890509 0.964342 1.0000\n O O4 1.0 0.749969 0.109501 0.03565599999999999 1.0000\n Mo Mo1 1.0 0.531506571 0.540902283 0.5033282899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4fc2cbdc-aaf9-4d9e-af3e-cbb96fe95e7d", "mp_id": "mp-849289", "action_prompt": "Insert a In atom in the line between atoms at indices 33 and 38, and the inserted atom must be 1.43 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na36Co12O36\n_chemical_formula_sum \"Na36 Co12 O36\"\n_cell_length_a 8.2560515\n_cell_length_b 8.2560515\n_cell_length_c 16.348313\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.78153075\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.374039 0.019192 0.568986 1.0000\n Na Na2 1.0 0.01919200000000001 0.374039 0.431014 1.0000\n Na Na3 1.0 0.22891599999999998 0.17582199999999992 0.086167 1.0000\n Na Na4 1.0 0.17582200000000003 0.22891599999999993 0.913833 1.0000\n Na Na5 1.0 0.16816899999999999 0.3318309999999998 0.25 1.0000\n Na Na6 1.0 0.331831 0.168169 0.7499999999999999 1.0000\n Na Na7 1.0 0.271084 0.32417799999999997 0.586167 1.0000\n Na Na8 1.0 0.324178 0.271084 0.413833 1.0000\n Na Na9 1.0 0.125961 0.48080799999999985 0.068986 1.0000\n Na Na10 1.0 0.480808 0.1259609999999999 0.931014 1.0000\n Na Na11 1.0 0.017030999999999998 0.662024 0.314867 1.0000\n Na Na12 1.0 0.662024 0.01703099999999999 0.685133 1.0000\n Na Na13 1.0 0.517031 0.162024 0.185133 1.0000\n Na Na14 1.0 0.162024 0.517031 0.814867 1.0000\n Na Na15 1.0 0.02504199999999996 0.9749579999999997 0.21924 1.0000\n Na Na16 1.0 0.327253 0.672747 0.218799 1.0000\n Na Na17 1.0 0.9749580000000001 0.025042 0.78076 1.0000\n Na Na18 1.0 0.172747 0.8272529999999997 0.718799 1.0000\n Na Na19 1.0 0.525042 0.474958 0.28076 1.0000\n Na Na20 1.0 0.672747 0.327253 0.781201 1.0000\n Na Na21 1.0 0.47495800000000016 0.525042 0.71924 1.0000\n Na Na22 1.0 0.827253 0.172747 0.281201 1.0000\n Na Na23 1.0 0.337976 0.982969 0.314867 1.0000\n Na Na24 1.0 0.482969 0.837976 0.814867 1.0000\n Na Na25 1.0 0.837976 0.4829689999999998 0.185133 1.0000\n Na Na26 1.0 0.982969 0.337976 0.685133 1.0000\n Na Na27 1.0 0.519192 0.8740389999999997 0.068986 1.0000\n Na Na28 1.0 0.8740390000000001 0.5191919999999998 0.931014 1.0000\n Na Na29 1.0 0.7289160000000003 0.6758219999999997 0.413833 1.0000\n Na Na30 1.0 0.675822 0.728916 0.586167 1.0000\n Na Na31 1.0 0.668169 0.831831 0.25 1.0000\n Na Na32 1.0 0.8318309999999999 0.6681689999999998 0.7499999999999999 1.0000\n Na Na33 1.0 0.8241780000000003 0.771084 0.086167 1.0000\n Na Na34 1.0 0.771084 0.824178 0.913833 1.0000\n Na Na35 1.0 0.980808 0.625961 0.568986 1.0000\n Na Na36 1.0 0.625961 0.980808 0.431014 1.0000\n Co Co1 1.0 0.999784 0.000216 0.413669 1.0000\n Co Co2 1.0 0.172104 0.8278959999999996 0.092618 1.0000\n Co Co3 1.0 0.347931 0.652069 0.419772 1.0000\n Co Co4 1.0 0.00021600000000001208 0.999784 0.586331 1.0000\n Co Co5 1.0 0.3278960000000001 0.672104 0.592618 1.0000\n Co Co6 1.0 0.152069 0.847931 0.919772 1.0000\n Co Co7 1.0 0.672104 0.327896 0.407382 1.0000\n Co Co8 1.0 0.500216 0.499784 0.913669 1.0000\n Co Co9 1.0 0.49978400000000006 0.5002159999999997 0.086331 1.0000\n Co Co10 1.0 0.652069 0.347931 0.580228 1.0000\n Co Co11 1.0 0.827896 0.172104 0.907382 1.0000\n Co Co12 1.0 0.847931 0.152069 0.080228 1.0000\n O O1 1.0 0.11610900000000005 0.116109 0.4999999999999999 1.0000\n O O2 1.0 0.11363999999999998 0.1285119999999999 0.338805 1.0000\n O O3 1.0 0.128512 0.11364 0.661195 1.0000\n O O4 1.0 0.5549100000000003 0.197518 0.332197 1.0000\n O O5 1.0 0.697518 0.05491 0.832197 1.0000\n O O6 1.0 0.054909999999999994 0.697518 0.167803 1.0000\n O O7 1.0 0.197518 0.55491 0.667803 1.0000\n O O8 1.0 0.240122 0.5195839999999998 0.346351 1.0000\n O O9 1.0 0.019583999999999997 0.740122 0.846351 1.0000\n O O10 1.0 0.5195840000000003 0.24012199999999992 0.653649 1.0000\n O O11 1.0 0.740122 0.01958399999999999 0.153649 1.0000\n O O12 1.0 0.371488 0.3863599999999998 0.161195 1.0000\n O O13 1.0 0.38636 0.371488 0.838805 1.0000\n O O14 1.0 0.38389100000000015 0.383891 0.0 1.0000\n O O15 1.0 0.727837 0.052468 0.994302 1.0000\n O O16 1.0 0.552468 0.22783699999999996 0.494302 1.0000\n O O17 1.0 0.05246800000000002 0.727837 0.005698 1.0000\n O O18 1.0 0.22783700000000004 0.552468 0.505698 1.0000\n O O19 1.0 0.772163 0.447532 0.494302 1.0000\n O O20 1.0 0.447532 0.772163 0.505698 1.0000\n O O21 1.0 0.272163 0.947532 0.005698 1.0000\n O O22 1.0 0.947532 0.272163 0.994302 1.0000\n O O23 1.0 0.616109 0.616109 0.0 1.0000\n O O24 1.0 0.628512 0.6136399999999996 0.838805 1.0000\n O O25 1.0 0.61364 0.628512 0.161195 1.0000\n O O26 1.0 0.259878 0.9804159999999998 0.846351 1.0000\n O O27 1.0 0.48041599999999995 0.7598779999999997 0.346351 1.0000\n O O28 1.0 0.980416 0.259878 0.153649 1.0000\n O O29 1.0 0.759878 0.48041599999999984 0.653649 1.0000\n O O30 1.0 0.8024820000000004 0.44509 0.332197 1.0000\n O O31 1.0 0.302482 0.9450899999999997 0.167803 1.0000\n O O32 1.0 0.44508999999999993 0.8024819999999999 0.667803 1.0000\n O O33 1.0 0.9450899999999999 0.3024819999999998 0.832197 1.0000\n O O34 1.0 0.8714880000000004 0.88636 0.338805 1.0000\n O O35 1.0 0.8863600000000001 0.8714879999999997 0.661195 1.0000\n O O36 1.0 0.883891 0.8838909999999996 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na36Co12O36In\n_chemical_formula_sum \"Na36 Co12 O36 In1\"\n_cell_length_a 8.2560515\n_cell_length_b 8.2560515\n_cell_length_c 16.348313\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.78153075\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.374039 0.019192 0.568986 1.0000\n Na Na2 1.0 0.01919200000000001 0.374039 0.431014 1.0000\n Na Na3 1.0 0.22891599999999998 0.17582199999999992 0.086167 1.0000\n Na Na4 1.0 0.17582200000000003 0.22891599999999993 0.913833 1.0000\n Na Na5 1.0 0.16816899999999999 0.3318309999999998 0.25 1.0000\n Na Na6 1.0 0.331831 0.168169 0.7499999999999999 1.0000\n Na Na7 1.0 0.271084 0.32417799999999997 0.586167 1.0000\n Na Na8 1.0 0.324178 0.271084 0.413833 1.0000\n Na Na9 1.0 0.125961 0.48080799999999985 0.068986 1.0000\n Na Na10 1.0 0.480808 0.1259609999999999 0.931014 1.0000\n Na Na11 1.0 0.017030999999999998 0.662024 0.314867 1.0000\n Na Na12 1.0 0.662024 0.01703099999999999 0.685133 1.0000\n Na Na13 1.0 0.517031 0.162024 0.185133 1.0000\n Na Na14 1.0 0.162024 0.517031 0.814867 1.0000\n Na Na15 1.0 0.02504199999999996 0.9749579999999997 0.21924 1.0000\n Na Na16 1.0 0.327253 0.672747 0.218799 1.0000\n Na Na17 1.0 0.9749580000000001 0.025042 0.78076 1.0000\n Na Na18 1.0 0.172747 0.8272529999999997 0.718799 1.0000\n Na Na19 1.0 0.525042 0.474958 0.28076 1.0000\n Na Na20 1.0 0.672747 0.327253 0.781201 1.0000\n Na Na21 1.0 0.47495800000000016 0.525042 0.71924 1.0000\n Na Na22 1.0 0.827253 0.172747 0.281201 1.0000\n Na Na23 1.0 0.337976 0.982969 0.314867 1.0000\n Na Na24 1.0 0.482969 0.837976 0.814867 1.0000\n Na Na25 1.0 0.837976 0.4829689999999998 0.185133 1.0000\n Na Na26 1.0 0.982969 0.337976 0.685133 1.0000\n Na Na27 1.0 0.519192 0.8740389999999997 0.068986 1.0000\n Na Na28 1.0 0.8740390000000001 0.5191919999999998 0.931014 1.0000\n Na Na29 1.0 0.7289160000000003 0.6758219999999997 0.413833 1.0000\n Na Na30 1.0 0.675822 0.728916 0.586167 1.0000\n Na Na31 1.0 0.668169 0.831831 0.25 1.0000\n Na Na32 1.0 0.8318309999999999 0.6681689999999998 0.7499999999999999 1.0000\n Na Na33 1.0 0.8241780000000003 0.771084 0.086167 1.0000\n Na Na34 1.0 0.771084 0.824178 0.913833 1.0000\n Na Na35 1.0 0.980808 0.625961 0.568986 1.0000\n Na Na36 1.0 0.625961 0.980808 0.431014 1.0000\n Co Co1 1.0 0.999784 0.000216 0.413669 1.0000\n Co Co2 1.0 0.172104 0.8278959999999996 0.092618 1.0000\n Co Co3 1.0 0.347931 0.652069 0.419772 1.0000\n Co Co4 1.0 0.00021600000000001208 0.999784 0.586331 1.0000\n Co Co5 1.0 0.3278960000000001 0.672104 0.592618 1.0000\n Co Co6 1.0 0.152069 0.847931 0.919772 1.0000\n Co Co7 1.0 0.672104 0.327896 0.407382 1.0000\n Co Co8 1.0 0.500216 0.499784 0.913669 1.0000\n Co Co9 1.0 0.49978400000000006 0.5002159999999997 0.086331 1.0000\n Co Co10 1.0 0.652069 0.347931 0.580228 1.0000\n Co Co11 1.0 0.827896 0.172104 0.907382 1.0000\n Co Co12 1.0 0.847931 0.152069 0.080228 1.0000\n O O1 1.0 0.11610900000000005 0.116109 0.4999999999999999 1.0000\n O O2 1.0 0.11363999999999998 0.1285119999999999 0.338805 1.0000\n O O3 1.0 0.128512 0.11364 0.661195 1.0000\n O O4 1.0 0.5549100000000003 0.197518 0.332197 1.0000\n O O5 1.0 0.697518 0.05491 0.832197 1.0000\n O O6 1.0 0.054909999999999994 0.697518 0.167803 1.0000\n O O7 1.0 0.197518 0.55491 0.667803 1.0000\n O O8 1.0 0.240122 0.5195839999999998 0.346351 1.0000\n O O9 1.0 0.019583999999999997 0.740122 0.846351 1.0000\n O O10 1.0 0.5195840000000003 0.24012199999999992 0.653649 1.0000\n O O11 1.0 0.740122 0.01958399999999999 0.153649 1.0000\n O O12 1.0 0.371488 0.3863599999999998 0.161195 1.0000\n O O13 1.0 0.38636 0.371488 0.838805 1.0000\n O O14 1.0 0.38389100000000015 0.383891 0.0 1.0000\n O O15 1.0 0.727837 0.052468 0.994302 1.0000\n O O16 1.0 0.552468 0.22783699999999996 0.494302 1.0000\n O O17 1.0 0.05246800000000002 0.727837 0.005698 1.0000\n O O18 1.0 0.22783700000000004 0.552468 0.505698 1.0000\n O O19 1.0 0.772163 0.447532 0.494302 1.0000\n O O20 1.0 0.447532 0.772163 0.505698 1.0000\n O O21 1.0 0.272163 0.947532 0.005698 1.0000\n O O22 1.0 0.947532 0.272163 0.994302 1.0000\n O O23 1.0 0.616109 0.616109 0.0 1.0000\n O O24 1.0 0.628512 0.6136399999999996 0.838805 1.0000\n O O25 1.0 0.61364 0.628512 0.161195 1.0000\n O O26 1.0 0.259878 0.9804159999999998 0.846351 1.0000\n O O27 1.0 0.48041599999999995 0.7598779999999997 0.346351 1.0000\n O O28 1.0 0.980416 0.259878 0.153649 1.0000\n O O29 1.0 0.759878 0.48041599999999984 0.653649 1.0000\n O O30 1.0 0.8024820000000004 0.44509 0.332197 1.0000\n O O31 1.0 0.302482 0.9450899999999997 0.167803 1.0000\n O O32 1.0 0.44508999999999993 0.8024819999999999 0.667803 1.0000\n O O33 1.0 0.9450899999999999 0.3024819999999998 0.832197 1.0000\n O O34 1.0 0.8714880000000004 0.88636 0.338805 1.0000\n O O35 1.0 0.8863600000000001 0.8714879999999997 0.661195 1.0000\n O O36 1.0 0.883891 0.8838909999999996 0.4999999999999999 1.0000\n In In1 1.0 0.702533214 0.796296342 0.833795118 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1d32685-8d5d-473a-b31b-f793759c1893", "mp_id": "mp-1006616", "action_prompt": "Insert a At atom in the line between atoms at indices 6 and 22, and the inserted atom must be 0.25 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2N6O30\n_chemical_formula_sum \"Pr2 N6 O30\"\n_cell_length_a 9.09463367\n_cell_length_b 11.70079589\n_cell_length_c 7.073050710000001\n_cell_angle_alpha 91.50830443999999\n_cell_angle_beta 115.14060857999999\n_cell_angle_gamma 109.12863527\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.8667950000000001 0.711642 0.8624630000000002 1.0000\n Pr Pr2 1.0 0.133205 0.288358 0.137537 1.0000\n N N1 1.0 0.657985 0.835745 0.922538 1.0000\n N N2 1.0 0.34201500000000007 0.164255 0.077462 1.0000\n N N3 1.0 0.6628040000000002 0.480831 0.926847 1.0000\n N N4 1.0 0.337196 0.519169 0.073153 1.0000\n N N5 1.0 0.760517 0.18091 0.836529 1.0000\n N N6 1.0 0.23948299999999995 0.8190899999999999 0.163471 1.0000\n O O1 1.0 0.5689550000000001 0.8805489999999999 0.9608820000000001 1.0000\n O O2 1.0 0.43104500000000007 0.119451 0.039118 1.0000\n O O3 1.0 0.812059 0.8425559999999999 0.070411 1.0000\n O O4 1.0 0.187941 0.157444 0.929589 1.0000\n O O5 1.0 0.6123870000000002 0.7772309999999999 0.736813 1.0000\n O O6 1.0 0.387613 0.22276899999999997 0.263187 1.0000\n O O7 1.0 0.820591 0.554702 0.067063 1.0000\n O O8 1.0 0.1794090000000001 0.445298 0.9329370000000001 1.0000\n O O9 1.0 0.610524 0.507173 0.739383 1.0000\n O O10 1.0 0.389476 0.492827 0.260617 1.0000\n O O11 1.0 0.5742649999999999 0.395379 0.974165 1.0000\n O O12 1.0 0.425735 0.604621 0.025835 1.0000\n O O13 1.0 0.844839 0.299147 0.912124 1.0000\n O O14 1.0 0.15516100000000008 0.700853 0.087876 1.0000\n O O15 1.0 0.612244 0.13804 0.692196 1.0000\n O O16 1.0 0.387756 0.86196 0.307804 1.0000\n O O17 1.0 0.850153 0.113305 0.925297 1.0000\n O O18 1.0 0.14984700000000004 0.886695 0.074703 1.0000\n O O19 1.0 0.833723 0.9418129999999999 0.533292 1.0000\n O O20 1.0 0.16627700000000006 0.05818700000000001 0.46670800000000007 1.0000\n O O21 1.0 0.8486690000000001 0.714195 0.441318 1.0000\n O O22 1.0 0.151331 0.28580500000000003 0.558682 1.0000\n O O23 1.0 0.8364159999999999 0.456295 0.538248 1.0000\n O O24 1.0 0.1635840000000001 0.543705 0.461752 1.0000\n O O25 1.0 0.992509 0.253199 0.425666 1.0000\n O O26 1.0 0.007490999999999995 0.746801 0.574334 1.0000\n O O27 1.0 0.7614240000000002 0.006253999999999989 0.426312 1.0000\n O O28 1.0 0.23857600000000004 0.993746 0.573688 1.0000\n O O29 1.0 0.7788910000000003 0.35327 0.430797 1.0000\n O O30 1.0 0.221109 0.64673 0.569202 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2N6O30At\n_chemical_formula_sum \"Pr2 N6 O30 At1\"\n_cell_length_a 9.09463367\n_cell_length_b 11.70079589\n_cell_length_c 7.073050710000001\n_cell_angle_alpha 91.50830443999999\n_cell_angle_beta 115.14060857999999\n_cell_angle_gamma 109.12863527\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.8667950000000001 0.711642 0.8624630000000002 1.0000\n Pr Pr2 1.0 0.133205 0.288358 0.137537 1.0000\n N N1 1.0 0.657985 0.835745 0.922538 1.0000\n N N2 1.0 0.34201500000000007 0.164255 0.077462 1.0000\n N N3 1.0 0.6628040000000002 0.480831 0.926847 1.0000\n N N4 1.0 0.337196 0.519169 0.073153 1.0000\n N N5 1.0 0.760517 0.18091 0.836529 1.0000\n N N6 1.0 0.23948299999999995 0.8190899999999999 0.163471 1.0000\n O O1 1.0 0.5689550000000001 0.8805489999999999 0.9608820000000001 1.0000\n O O2 1.0 0.43104500000000007 0.119451 0.039118 1.0000\n O O3 1.0 0.812059 0.8425559999999999 0.070411 1.0000\n O O4 1.0 0.187941 0.157444 0.929589 1.0000\n O O5 1.0 0.6123870000000002 0.7772309999999999 0.736813 1.0000\n O O6 1.0 0.387613 0.22276899999999997 0.263187 1.0000\n O O7 1.0 0.820591 0.554702 0.067063 1.0000\n O O8 1.0 0.1794090000000001 0.445298 0.9329370000000001 1.0000\n O O9 1.0 0.610524 0.507173 0.739383 1.0000\n O O10 1.0 0.389476 0.492827 0.260617 1.0000\n O O11 1.0 0.5742649999999999 0.395379 0.974165 1.0000\n O O12 1.0 0.425735 0.604621 0.025835 1.0000\n O O13 1.0 0.844839 0.299147 0.912124 1.0000\n O O14 1.0 0.15516100000000008 0.700853 0.087876 1.0000\n O O15 1.0 0.612244 0.13804 0.692196 1.0000\n O O16 1.0 0.387756 0.86196 0.307804 1.0000\n O O17 1.0 0.850153 0.113305 0.925297 1.0000\n O O18 1.0 0.14984700000000004 0.886695 0.074703 1.0000\n O O19 1.0 0.833723 0.9418129999999999 0.533292 1.0000\n O O20 1.0 0.16627700000000006 0.05818700000000001 0.46670800000000007 1.0000\n O O21 1.0 0.8486690000000001 0.714195 0.441318 1.0000\n O O22 1.0 0.151331 0.28580500000000003 0.558682 1.0000\n O O23 1.0 0.8364159999999999 0.456295 0.538248 1.0000\n O O24 1.0 0.1635840000000001 0.543705 0.461752 1.0000\n O O25 1.0 0.992509 0.253199 0.425666 1.0000\n O O26 1.0 0.007490999999999995 0.746801 0.574334 1.0000\n O O27 1.0 0.7614240000000002 0.006253999999999989 0.426312 1.0000\n O O28 1.0 0.23857600000000004 0.993746 0.573688 1.0000\n O O29 1.0 0.7788910000000003 0.35327 0.430797 1.0000\n O O30 1.0 0.221109 0.64673 0.569202 1.0000\n At At1 1.0 0.730417581 0.17220739 0.807229401 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bb53790-9d25-46e6-bded-c2c157cd9849", "mp_id": "mp-505098", "action_prompt": "Insert a Ne atom in the line between atoms at indices 51 and 6, and the inserted atom must be 1.38 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8Se12O48\n_chemical_formula_sum \"Fe8 Se12 O48\"\n_cell_length_a 8.93422158\n_cell_length_b 8.57045447\n_cell_length_c 14.581498490000001\n_cell_angle_alpha 55.32907682\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.46772838999999994 0.8694863899999999 0.3821093900000001 1.0000\n Fe Fe2 1.0 0.96772839 0.13051360999999997 0.11789061000000003 1.0000\n Fe Fe3 1.0 0.53227161 0.13051361000000003 0.61789061 1.0000\n Fe Fe4 1.0 0.03227161 0.86948639 0.88210939 1.0000\n Fe Fe5 1.0 0.03147736 0.6321253499999999 0.61586057 1.0000\n Fe Fe6 1.0 0.53147736 0.3678746499999999 0.8841394300000002 1.0000\n Fe Fe7 1.0 0.96852264 0.36787464999999997 0.38413943000000006 1.0000\n Fe Fe8 1.0 0.46852263999999993 0.63212535 0.11586057 1.0000\n Se Se1 1.0 0.25286112 0.45551739999999996 0.5074719700000001 1.0000\n Se Se2 1.0 0.7528611199999997 0.5444826 0.99252803 1.0000\n Se Se3 1.0 0.74713888 0.5444826000000001 0.49252803 1.0000\n Se Se4 1.0 0.24713887999999998 0.4555174 0.00747197 1.0000\n Se Se5 1.0 0.3759235199999999 0.7451136499999998 0.6518283700000002 1.0000\n Se Se6 1.0 0.87592352 0.25488634999999976 0.8481716300000001 1.0000\n Se Se7 1.0 0.62407648 0.2548863499999998 0.3481716300000001 1.0000\n Se Se8 1.0 0.12407648 0.74511365 0.15182837 1.0000\n Se Se9 1.0 0.11891897999999998 0.03231570999999989 0.3569011600000001 1.0000\n Se Se10 1.0 0.61891898 0.96768429 0.14309884000000003 1.0000\n Se Se11 1.0 0.88108102 0.9676842899999998 0.64309884 1.0000\n Se Se12 1.0 0.38108102 0.03231571 0.85690116 1.0000\n O O1 1.0 0.12081461 0.49481562 0.41731365 1.0000\n O O2 1.0 0.62081461 0.50518438 0.08268635000000002 1.0000\n O O3 1.0 0.8791853899999997 0.5051843799999999 0.5826863500000001 1.0000\n O O4 1.0 0.37918539 0.4948156199999999 0.9173136500000001 1.0000\n O O5 1.0 0.18795277 0.4569188300000001 0.61327762 1.0000\n O O6 1.0 0.68795277 0.5430811699999999 0.88672238 1.0000\n O O7 1.0 0.81204723 0.5430811699999999 0.38672238000000014 1.0000\n O O8 1.0 0.31204723 0.45691883000000005 0.11327762 1.0000\n O O9 1.0 0.33023225 0.24828016 0.55476233 1.0000\n O O10 1.0 0.83023225 0.75171984 0.94523767 1.0000\n O O11 1.0 0.6697677499999998 0.7517198399999998 0.44523767000000014 1.0000\n O O12 1.0 0.16976775 0.24828016 0.05476233000000001 1.0000\n O O13 1.0 0.37764152 0.6239236299999998 0.43550243000000016 1.0000\n O O14 1.0 0.8776415199999998 0.37607636999999994 0.06449757000000002 1.0000\n O O15 1.0 0.62235848 0.37607637000000005 0.56449757 1.0000\n O O16 1.0 0.12235848 0.6239236299999998 0.9355024300000001 1.0000\n O O17 1.0 0.47697735 0.5486808199999997 0.7212877200000001 1.0000\n O O18 1.0 0.97697735 0.45131917999999976 0.7787122800000003 1.0000\n O O19 1.0 0.52302265 0.45131918 0.27871228 1.0000\n O O20 1.0 0.023022649999999995 0.54868082 0.22128772 1.0000\n O O21 1.0 0.42110278 0.8859587099999997 0.6902531100000002 1.0000\n O O22 1.0 0.92110278 0.11404128999999985 0.8097468900000001 1.0000\n O O23 1.0 0.57889722 0.11404128999999995 0.30974689000000005 1.0000\n O O24 1.0 0.07889722 0.88595871 0.19025311 1.0000\n O O25 1.0 0.40477814 0.8544931899999999 0.5171109500000001 1.0000\n O O26 1.0 0.9047781399999999 0.14550681000000007 0.98288905 1.0000\n O O27 1.0 0.59522186 0.14550680999999985 0.48288905000000004 1.0000\n O O28 1.0 0.09522185999999996 0.85449319 0.01711095 1.0000\n O O29 1.0 0.1944901 0.7048709999999997 0.6758044200000002 1.0000\n O O30 1.0 0.6944901 0.295129 0.8241955800000001 1.0000\n O O31 1.0 0.8055099 0.29512900000000003 0.32419558 1.0000\n O O32 1.0 0.3055099 0.704871 0.17580442000000004 1.0000\n O O33 1.0 0.9960008499999999 0.11881806999999998 0.25538747 1.0000\n O O34 1.0 0.49600084999999994 0.8811819300000001 0.24461253000000002 1.0000\n O O35 1.0 0.00399915 0.8811819299999997 0.7446125300000004 1.0000\n O O36 1.0 0.50399915 0.11881807000000004 0.75538747 1.0000\n O O37 1.0 0.07641675999999999 0.8084739599999999 0.45423048000000005 1.0000\n O O38 1.0 0.57641676 0.19152603999999998 0.04576952 1.0000\n O O39 1.0 0.92358324 0.19152603999999993 0.54576952 1.0000\n O O40 1.0 0.42358324 0.80847396 0.95423048 1.0000\n O O41 1.0 0.11202449999999999 0.1648843599999998 0.4063033400000002 1.0000\n O O42 1.0 0.6120245 0.83511564 0.09369666 1.0000\n O O43 1.0 0.8879754999999998 0.8351156400000002 0.59369666 1.0000\n O O44 1.0 0.38797549999999986 0.1648843599999997 0.9063033400000003 1.0000\n O O45 1.0 0.2863493499999999 0.03669008 0.30860956 1.0000\n O O46 1.0 0.78634935 0.9633099199999998 0.19139044000000008 1.0000\n O O47 1.0 0.7136506499999998 0.9633099199999998 0.69139044 1.0000\n O O48 1.0 0.21365065 0.03669008 0.80860956 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8Se12O48Ne\n_chemical_formula_sum \"Fe8 Se12 O48 Ne1\"\n_cell_length_a 8.93422158\n_cell_length_b 8.57045447\n_cell_length_c 14.581498490000001\n_cell_angle_alpha 55.32907682\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.46772838999999994 0.8694863899999999 0.3821093900000001 1.0000\n Fe Fe2 1.0 0.96772839 0.13051360999999997 0.11789061000000003 1.0000\n Fe Fe3 1.0 0.53227161 0.13051361000000003 0.61789061 1.0000\n Fe Fe4 1.0 0.03227161 0.86948639 0.88210939 1.0000\n Fe Fe5 1.0 0.03147736 0.6321253499999999 0.61586057 1.0000\n Fe Fe6 1.0 0.53147736 0.3678746499999999 0.8841394300000002 1.0000\n Fe Fe7 1.0 0.96852264 0.36787464999999997 0.38413943000000006 1.0000\n Fe Fe8 1.0 0.46852263999999993 0.63212535 0.11586057 1.0000\n Se Se1 1.0 0.25286112 0.45551739999999996 0.5074719700000001 1.0000\n Se Se2 1.0 0.7528611199999997 0.5444826 0.99252803 1.0000\n Se Se3 1.0 0.74713888 0.5444826000000001 0.49252803 1.0000\n Se Se4 1.0 0.24713887999999998 0.4555174 0.00747197 1.0000\n Se Se5 1.0 0.3759235199999999 0.7451136499999998 0.6518283700000002 1.0000\n Se Se6 1.0 0.87592352 0.25488634999999976 0.8481716300000001 1.0000\n Se Se7 1.0 0.62407648 0.2548863499999998 0.3481716300000001 1.0000\n Se Se8 1.0 0.12407648 0.74511365 0.15182837 1.0000\n Se Se9 1.0 0.11891897999999998 0.03231570999999989 0.3569011600000001 1.0000\n Se Se10 1.0 0.61891898 0.96768429 0.14309884000000003 1.0000\n Se Se11 1.0 0.88108102 0.9676842899999998 0.64309884 1.0000\n Se Se12 1.0 0.38108102 0.03231571 0.85690116 1.0000\n O O1 1.0 0.12081461 0.49481562 0.41731365 1.0000\n O O2 1.0 0.62081461 0.50518438 0.08268635000000002 1.0000\n O O3 1.0 0.8791853899999997 0.5051843799999999 0.5826863500000001 1.0000\n O O4 1.0 0.37918539 0.4948156199999999 0.9173136500000001 1.0000\n O O5 1.0 0.18795277 0.4569188300000001 0.61327762 1.0000\n O O6 1.0 0.68795277 0.5430811699999999 0.88672238 1.0000\n O O7 1.0 0.81204723 0.5430811699999999 0.38672238000000014 1.0000\n O O8 1.0 0.31204723 0.45691883000000005 0.11327762 1.0000\n O O9 1.0 0.33023225 0.24828016 0.55476233 1.0000\n O O10 1.0 0.83023225 0.75171984 0.94523767 1.0000\n O O11 1.0 0.6697677499999998 0.7517198399999998 0.44523767000000014 1.0000\n O O12 1.0 0.16976775 0.24828016 0.05476233000000001 1.0000\n O O13 1.0 0.37764152 0.6239236299999998 0.43550243000000016 1.0000\n O O14 1.0 0.8776415199999998 0.37607636999999994 0.06449757000000002 1.0000\n O O15 1.0 0.62235848 0.37607637000000005 0.56449757 1.0000\n O O16 1.0 0.12235848 0.6239236299999998 0.9355024300000001 1.0000\n O O17 1.0 0.47697735 0.5486808199999997 0.7212877200000001 1.0000\n O O18 1.0 0.97697735 0.45131917999999976 0.7787122800000003 1.0000\n O O19 1.0 0.52302265 0.45131918 0.27871228 1.0000\n O O20 1.0 0.023022649999999995 0.54868082 0.22128772 1.0000\n O O21 1.0 0.42110278 0.8859587099999997 0.6902531100000002 1.0000\n O O22 1.0 0.92110278 0.11404128999999985 0.8097468900000001 1.0000\n O O23 1.0 0.57889722 0.11404128999999995 0.30974689000000005 1.0000\n O O24 1.0 0.07889722 0.88595871 0.19025311 1.0000\n O O25 1.0 0.40477814 0.8544931899999999 0.5171109500000001 1.0000\n O O26 1.0 0.9047781399999999 0.14550681000000007 0.98288905 1.0000\n O O27 1.0 0.59522186 0.14550680999999985 0.48288905000000004 1.0000\n O O28 1.0 0.09522185999999996 0.85449319 0.01711095 1.0000\n O O29 1.0 0.1944901 0.7048709999999997 0.6758044200000002 1.0000\n O O30 1.0 0.6944901 0.295129 0.8241955800000001 1.0000\n O O31 1.0 0.8055099 0.29512900000000003 0.32419558 1.0000\n O O32 1.0 0.3055099 0.704871 0.17580442000000004 1.0000\n O O33 1.0 0.9960008499999999 0.11881806999999998 0.25538747 1.0000\n O O34 1.0 0.49600084999999994 0.8811819300000001 0.24461253000000002 1.0000\n O O35 1.0 0.00399915 0.8811819299999997 0.7446125300000004 1.0000\n O O36 1.0 0.50399915 0.11881807000000004 0.75538747 1.0000\n O O37 1.0 0.07641675999999999 0.8084739599999999 0.45423048000000005 1.0000\n O O38 1.0 0.57641676 0.19152603999999998 0.04576952 1.0000\n O O39 1.0 0.92358324 0.19152603999999993 0.54576952 1.0000\n O O40 1.0 0.42358324 0.80847396 0.95423048 1.0000\n O O41 1.0 0.11202449999999999 0.1648843599999998 0.4063033400000002 1.0000\n O O42 1.0 0.6120245 0.83511564 0.09369666 1.0000\n O O43 1.0 0.8879754999999998 0.8351156400000002 0.59369666 1.0000\n O O44 1.0 0.38797549999999986 0.1648843599999997 0.9063033400000003 1.0000\n O O45 1.0 0.2863493499999999 0.03669008 0.30860956 1.0000\n O O46 1.0 0.78634935 0.9633099199999998 0.19139044000000008 1.0000\n O O47 1.0 0.7136506499999998 0.9633099199999998 0.69139044 1.0000\n O O48 1.0 0.21365065 0.03669008 0.80860956 1.0000\n Ne Ne1 1.0 0.44540558814 0.63376477015 0.21976310711000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02281e83-68cc-4314-a3db-4b8838fe7aae", "mp_id": "mp-1222777", "action_prompt": "Insert a Yb atom in the line between atoms at indices 16 and 23, and the inserted atom must be 2.94 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2CePrMo4O16\n_chemical_formula_sum \"Li2 Ce1 Pr1 Mo4 O16\"\n_cell_length_a 5.322373\n_cell_length_b 5.322373\n_cell_length_c 11.537255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.4999999999999999 0.750054 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.24994599999999997 1.0000\n Ce Ce1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pr Pr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.0 0.7503039999999999 1.0000\n Mo Mo2 1.0 0.0 0.4999999999999999 0.249696 1.0000\n Mo Mo3 1.0 0.0 0.0 0.0 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.354196 0.242975 0.8366039999999999 1.0000\n O O2 1.0 0.8534630000000001 0.742309 0.3361549999999999 1.0000\n O O3 1.0 0.645804 0.7570249999999998 0.8366039999999999 1.0000\n O O4 1.0 0.146537 0.257691 0.3361549999999999 1.0000\n O O5 1.0 0.24601199999999998 0.149454 0.08364899999999999 1.0000\n O O6 1.0 0.745602 0.648452 0.5838899999999999 1.0000\n O O7 1.0 0.753988 0.850546 0.08364899999999999 1.0000\n O O8 1.0 0.254398 0.351548 0.5838899999999999 1.0000\n O O9 1.0 0.149454 0.753988 0.916351 1.0000\n O O10 1.0 0.648452 0.254398 0.41611 1.0000\n O O11 1.0 0.850546 0.24601199999999998 0.916351 1.0000\n O O12 1.0 0.351548 0.745602 0.41611 1.0000\n O O13 1.0 0.257691 0.8534630000000001 0.663845 1.0000\n O O14 1.0 0.7570249999999998 0.354196 0.16339599999999999 1.0000\n O O15 1.0 0.742309 0.146537 0.663845 1.0000\n O O16 1.0 0.242975 0.645804 0.16339599999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2CePrMo4O16Yb\n_chemical_formula_sum \"Li2 Ce1 Pr1 Mo4 O16 Yb1\"\n_cell_length_a 5.322373\n_cell_length_b 5.322373\n_cell_length_c 11.537255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.4999999999999999 0.750054 1.0000\n Li Li2 1.0 0.4999999999999999 0.0 0.24994599999999997 1.0000\n Ce Ce1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pr Pr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.0 0.7503039999999999 1.0000\n Mo Mo2 1.0 0.0 0.4999999999999999 0.249696 1.0000\n Mo Mo3 1.0 0.0 0.0 0.0 1.0000\n Mo Mo4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.354196 0.242975 0.8366039999999999 1.0000\n O O2 1.0 0.8534630000000001 0.742309 0.3361549999999999 1.0000\n O O3 1.0 0.645804 0.7570249999999998 0.8366039999999999 1.0000\n O O4 1.0 0.146537 0.257691 0.3361549999999999 1.0000\n O O5 1.0 0.24601199999999998 0.149454 0.08364899999999999 1.0000\n O O6 1.0 0.745602 0.648452 0.5838899999999999 1.0000\n O O7 1.0 0.753988 0.850546 0.08364899999999999 1.0000\n O O8 1.0 0.254398 0.351548 0.5838899999999999 1.0000\n O O9 1.0 0.149454 0.753988 0.916351 1.0000\n O O10 1.0 0.648452 0.254398 0.41611 1.0000\n O O11 1.0 0.850546 0.24601199999999998 0.916351 1.0000\n O O12 1.0 0.351548 0.745602 0.41611 1.0000\n O O13 1.0 0.257691 0.8534630000000001 0.663845 1.0000\n O O14 1.0 0.7570249999999998 0.354196 0.16339599999999999 1.0000\n O O15 1.0 0.742309 0.146537 0.663845 1.0000\n O O16 1.0 0.242975 0.645804 0.16339599999999999 1.0000\n Yb Yb1 1.0 0.180970577 0.717529992 0.662605165 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f679e6a3-949d-4013-992c-22a9dc6d9632", "mp_id": "mp-1080201", "action_prompt": "Insert a Pt atom in the line between atoms at indices 0 and 12, and the inserted atom must be 0.64 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re12N16\n_chemical_formula_sum \"Re12 N16\"\n_cell_length_a 5.274998\n_cell_length_b 5.873241\n_cell_length_c 10.053127\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.0 0.0 0.0 1.0000\n Re Re5 1.0 0.49048200000000003 0.25 0.745549 1.0000\n Re Re6 1.0 0.009518 0.25 0.245549 1.0000\n Re Re7 1.0 0.509518 0.75 0.254451 1.0000\n Re Re8 1.0 0.9904820000000001 0.75 0.7544510000000002 1.0000\n Re Re9 1.0 0.101623 0.25 0.582457 1.0000\n Re Re10 1.0 0.39837700000000004 0.25 0.082457 1.0000\n Re Re11 1.0 0.8983770000000001 0.75 0.417543 1.0000\n Re Re12 1.0 0.601623 0.75 0.9175430000000001 1.0000\n N N1 1.0 0.7401450000000002 0.25 0.5841980000000001 1.0000\n N N2 1.0 0.7598550000000001 0.25 0.084198 1.0000\n N N3 1.0 0.259855 0.75 0.415802 1.0000\n N N4 1.0 0.24014500000000005 0.75 0.915802 1.0000\n N N5 1.0 0.248627 0.25 0.908309 1.0000\n N N6 1.0 0.25137300000000007 0.25 0.40830900000000003 1.0000\n N N7 1.0 0.7513730000000001 0.75 0.09169100000000001 1.0000\n N N8 1.0 0.748627 0.75 0.591691 1.0000\n N N9 1.0 0.24624600000000002 0.984928 0.6706250000000001 1.0000\n N N10 1.0 0.25375400000000004 0.515072 0.170625 1.0000\n N N11 1.0 0.753754 0.484928 0.329375 1.0000\n N N12 1.0 0.7462460000000002 0.015072 0.829375 1.0000\n N N13 1.0 0.753754 0.015072 0.329375 1.0000\n N N14 1.0 0.7462460000000002 0.484928 0.829375 1.0000\n N N15 1.0 0.24624600000000002 0.515072 0.6706250000000001 1.0000\n N N16 1.0 0.25375400000000004 0.984928 0.170625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re12N16Pt\n_chemical_formula_sum \"Re12 N16 Pt1\"\n_cell_length_a 5.274998\n_cell_length_b 5.873241\n_cell_length_c 10.053127\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.0 0.0 0.0 1.0000\n Re Re5 1.0 0.49048200000000003 0.25 0.745549 1.0000\n Re Re6 1.0 0.009518 0.25 0.245549 1.0000\n Re Re7 1.0 0.509518 0.75 0.254451 1.0000\n Re Re8 1.0 0.9904820000000001 0.75 0.7544510000000002 1.0000\n Re Re9 1.0 0.101623 0.25 0.582457 1.0000\n Re Re10 1.0 0.39837700000000004 0.25 0.082457 1.0000\n Re Re11 1.0 0.8983770000000001 0.75 0.417543 1.0000\n Re Re12 1.0 0.601623 0.75 0.9175430000000001 1.0000\n N N1 1.0 0.7401450000000002 0.25 0.5841980000000001 1.0000\n N N2 1.0 0.7598550000000001 0.25 0.084198 1.0000\n N N3 1.0 0.259855 0.75 0.415802 1.0000\n N N4 1.0 0.24014500000000005 0.75 0.915802 1.0000\n N N5 1.0 0.248627 0.25 0.908309 1.0000\n N N6 1.0 0.25137300000000007 0.25 0.40830900000000003 1.0000\n N N7 1.0 0.7513730000000001 0.75 0.09169100000000001 1.0000\n N N8 1.0 0.748627 0.75 0.591691 1.0000\n N N9 1.0 0.24624600000000002 0.984928 0.6706250000000001 1.0000\n N N10 1.0 0.25375400000000004 0.515072 0.170625 1.0000\n N N11 1.0 0.753754 0.484928 0.329375 1.0000\n N N12 1.0 0.7462460000000002 0.015072 0.829375 1.0000\n N N13 1.0 0.753754 0.015072 0.329375 1.0000\n N N14 1.0 0.7462460000000002 0.484928 0.829375 1.0000\n N N15 1.0 0.24624600000000002 0.515072 0.6706250000000001 1.0000\n N N16 1.0 0.25375400000000004 0.984928 0.170625 1.0000\n Pt Pt1 1.0 0.57300408 0.076 0.525596192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4645b3dd-6d9c-491a-9384-40831d48f585", "mp_id": "mp-15888", "action_prompt": "Insert a Pb atom in the line between atoms at indices 5 and 6, and the inserted atom must be 1.57 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YIrO6\n_chemical_formula_sum \"Ba2 Y1 Ir1 O6\"\n_cell_length_a 5.97619074\n_cell_length_b 5.97619074\n_cell_length_c 5.97619074\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.735533 0.264467 0.264467 1.0000\n O O2 1.0 0.26446700000000006 0.735533 0.735533 1.0000\n O O3 1.0 0.7355330000000004 0.7355329999999999 0.264467 1.0000\n O O4 1.0 0.2644670000000002 0.7355329999999999 0.264467 1.0000\n O O5 1.0 0.26446699999999995 0.264467 0.735533 1.0000\n O O6 1.0 0.735533 0.264467 0.735533 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YIrO6Pb\n_chemical_formula_sum \"Ba2 Y1 Ir1 O6 Pb1\"\n_cell_length_a 5.97619074\n_cell_length_b 5.97619074\n_cell_length_c 5.97619074\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.25 0.25 1.0000\n Ba Ba2 1.0 0.7499999999999999 0.7499999999999999 0.75 1.0000\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Ir Ir1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.735533 0.264467 0.264467 1.0000\n O O2 1.0 0.26446700000000006 0.735533 0.735533 1.0000\n O O3 1.0 0.7355330000000004 0.7355329999999999 0.264467 1.0000\n O O4 1.0 0.2644670000000002 0.7355329999999999 0.264467 1.0000\n O O5 1.0 0.26446699999999995 0.264467 0.735533 1.0000\n O O6 1.0 0.735533 0.264467 0.735533 1.0000\n Pb Pb1 1.0 0.5268507620000005 0.7355329999999999 0.4731492379999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8ddfcbe-37ca-410c-9d39-67aba0c0c244", "mp_id": "mp-1219950", "action_prompt": "Insert a Lu atom in the line between atoms at indices 2 and 15, and the inserted atom must be 2.04 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr6Ni3Sn14\n_chemical_formula_sum \"Pr6 Ni3 Sn14\"\n_cell_length_a 4.58342185\n_cell_length_b 4.57783619\n_cell_length_c 27.59267038\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.81408099 1.0000\n Pr Pr2 1.0 0.0 0.49999999999999994 0.31532869 1.0000\n Pr Pr3 1.0 0.0 0.49999999999999994 0.6851327600000001 1.0000\n Pr Pr4 1.0 0.0 0.0 0.18490877000000008 1.0000\n Pr Pr5 1.0 0.4999999999999999 0.49999999999999994 0.99927839 1.0000\n Pr Pr6 1.0 0.4999999999999999 0.0 0.4993310000000002 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.49999999999999994 0.12854629 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.49999999999999994 0.8706039300000004 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.37215523000000017 1.0000\n Sn Sn1 1.0 0.0 0.0 0.5943952400000002 1.0000\n Sn Sn2 1.0 0.0 0.49999999999999994 0.09038537 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.9085001500000003 1.0000\n Sn Sn4 1.0 0.0 0.0 0.4100222600000001 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.0 0.90847699 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.49999999999999994 0.40984810000000016 1.0000\n Sn Sn7 1.0 0.4999999999999999 0.49999999999999994 0.59439114 1.0000\n Sn Sn8 1.0 0.4999999999999999 0.0 0.09027757000000004 1.0000\n Sn Sn9 1.0 0.4999999999999999 0.0 0.71265041 1.0000\n Sn Sn10 1.0 0.4999999999999999 0.49999999999999994 0.21864035000000004 1.0000\n Sn Sn11 1.0 0.4999999999999999 0.49999999999999994 0.7799671400000003 1.0000\n Sn Sn12 1.0 0.4999999999999999 0.0 0.28187641 1.0000\n Sn Sn13 1.0 0.0 0.0 0.9997167700000003 1.0000\n Sn Sn14 1.0 0.0 0.49999999999999994 0.50308506 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr6Ni3Sn14Lu\n_chemical_formula_sum \"Pr6 Ni3 Sn14 Lu1\"\n_cell_length_a 4.58342185\n_cell_length_b 4.57783619\n_cell_length_c 27.59267038\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.0 0.0 0.81408099 1.0000\n Pr Pr2 1.0 0.0 0.49999999999999994 0.31532869 1.0000\n Pr Pr3 1.0 0.0 0.49999999999999994 0.6851327600000001 1.0000\n Pr Pr4 1.0 0.0 0.0 0.18490877000000008 1.0000\n Pr Pr5 1.0 0.4999999999999999 0.49999999999999994 0.99927839 1.0000\n Pr Pr6 1.0 0.4999999999999999 0.0 0.4993310000000002 1.0000\n Ni Ni1 1.0 0.4999999999999999 0.49999999999999994 0.12854629 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.49999999999999994 0.8706039300000004 1.0000\n Ni Ni3 1.0 0.4999999999999999 0.0 0.37215523000000017 1.0000\n Sn Sn1 1.0 0.0 0.0 0.5943952400000002 1.0000\n Sn Sn2 1.0 0.0 0.49999999999999994 0.09038537 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.9085001500000003 1.0000\n Sn Sn4 1.0 0.0 0.0 0.4100222600000001 1.0000\n Sn Sn5 1.0 0.4999999999999999 0.0 0.90847699 1.0000\n Sn Sn6 1.0 0.4999999999999999 0.49999999999999994 0.40984810000000016 1.0000\n Sn Sn7 1.0 0.4999999999999999 0.49999999999999994 0.59439114 1.0000\n Sn Sn8 1.0 0.4999999999999999 0.0 0.09027757000000004 1.0000\n Sn Sn9 1.0 0.4999999999999999 0.0 0.71265041 1.0000\n Sn Sn10 1.0 0.4999999999999999 0.49999999999999994 0.21864035000000004 1.0000\n Sn Sn11 1.0 0.4999999999999999 0.49999999999999994 0.7799671400000003 1.0000\n Sn Sn12 1.0 0.4999999999999999 0.0 0.28187641 1.0000\n Sn Sn13 1.0 0.0 0.0 0.9997167700000003 1.0000\n Sn Sn14 1.0 0.0 0.49999999999999994 0.50308506 1.0000\n Lu Lu1 1.0 0.30099999999999993 0.49999999999999994 0.63050630476 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f16bbc3-86bc-4fb6-8936-26c22f2858f4", "mp_id": "mp-770748", "action_prompt": "Insert a Fl atom in the line between atoms at indices 1 and 29, and the inserted atom must be 1.97 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd12Ta4O28\n_chemical_formula_sum \"Gd12 Ta4 O28\"\n_cell_length_a 7.571951\n_cell_length_b 7.613442\n_cell_length_c 10.757026\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.011490000000000005 0.791403 0.25 1.0000\n Gd Gd2 1.0 0.25221 0.9659190000000002 0.520182 1.0000\n Gd Gd3 1.0 0.25221 0.9659190000000002 0.979818 1.0000\n Gd Gd4 1.0 0.2477900000000001 0.465919 0.020182 1.0000\n Gd Gd5 1.0 0.2477900000000001 0.465919 0.479818 1.0000\n Gd Gd6 1.0 0.48851000000000017 0.2914030000000002 0.7500000000000001 1.0000\n Gd Gd7 1.0 0.5114900000000002 0.708597 0.25 1.0000\n Gd Gd8 1.0 0.75221 0.534081 0.520182 1.0000\n Gd Gd9 1.0 0.75221 0.534081 0.979818 1.0000\n Gd Gd10 1.0 0.7477900000000003 0.034081 0.020182 1.0000\n Gd Gd11 1.0 0.7477900000000003 0.034081 0.479818 1.0000\n Gd Gd12 1.0 0.9885100000000003 0.20859700000000003 0.7500000000000001 1.0000\n Ta Ta1 1.0 0.9987870000000003 0.7487330000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.501213 0.248733 0.25 1.0000\n Ta Ta3 1.0 0.49878700000000015 0.751267 0.7500000000000001 1.0000\n Ta Ta4 1.0 0.0012130000000000008 0.251267 0.25 1.0000\n O O1 1.0 0.034197 0.048737 0.125657 1.0000\n O O2 1.0 0.034197 0.048737 0.37434300000000004 1.0000\n O O3 1.0 0.037903 0.583242 0.614464 1.0000\n O O4 1.0 0.037903 0.583242 0.8855359999999999 1.0000\n O O5 1.0 0.2481510000000001 0.3262370000000001 0.25 1.0000\n O O6 1.0 0.254793 0.731602 0.116744 1.0000\n O O7 1.0 0.254793 0.731602 0.38325600000000004 1.0000\n O O8 1.0 0.2452070000000001 0.23160200000000009 0.616744 1.0000\n O O9 1.0 0.2452070000000001 0.23160200000000009 0.8832560000000002 1.0000\n O O10 1.0 0.25184900000000016 0.826237 0.7500000000000001 1.0000\n O O11 1.0 0.462097 0.08324200000000004 0.114464 1.0000\n O O12 1.0 0.462097 0.08324200000000004 0.385536 1.0000\n O O13 1.0 0.46580300000000013 0.548737 0.625657 1.0000\n O O14 1.0 0.46580300000000013 0.548737 0.874343 1.0000\n O O15 1.0 0.534197 0.451263 0.125657 1.0000\n O O16 1.0 0.534197 0.451263 0.37434300000000004 1.0000\n O O17 1.0 0.5379030000000004 0.916758 0.614464 1.0000\n O O18 1.0 0.5379030000000004 0.916758 0.8855359999999999 1.0000\n O O19 1.0 0.7481510000000003 0.17376300000000008 0.25 1.0000\n O O20 1.0 0.754793 0.7683980000000001 0.116744 1.0000\n O O21 1.0 0.754793 0.7683980000000001 0.38325600000000004 1.0000\n O O22 1.0 0.7452070000000001 0.268398 0.616744 1.0000\n O O23 1.0 0.7452070000000001 0.268398 0.8832560000000002 1.0000\n O O24 1.0 0.751849 0.673763 0.7500000000000001 1.0000\n O O25 1.0 0.9620970000000003 0.41675800000000013 0.114464 1.0000\n O O26 1.0 0.9620970000000003 0.41675800000000013 0.385536 1.0000\n O O27 1.0 0.9658030000000003 0.9512630000000001 0.625657 1.0000\n O O28 1.0 0.9658030000000003 0.9512630000000001 0.874343 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd12Ta4O28Fl\n_chemical_formula_sum \"Gd12 Ta4 O28 Fl1\"\n_cell_length_a 7.571951\n_cell_length_b 7.613442\n_cell_length_c 10.757026\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.011490000000000005 0.791403 0.25 1.0000\n Gd Gd2 1.0 0.25221 0.9659190000000002 0.520182 1.0000\n Gd Gd3 1.0 0.25221 0.9659190000000002 0.979818 1.0000\n Gd Gd4 1.0 0.2477900000000001 0.465919 0.020182 1.0000\n Gd Gd5 1.0 0.2477900000000001 0.465919 0.479818 1.0000\n Gd Gd6 1.0 0.48851000000000017 0.2914030000000002 0.7500000000000001 1.0000\n Gd Gd7 1.0 0.5114900000000002 0.708597 0.25 1.0000\n Gd Gd8 1.0 0.75221 0.534081 0.520182 1.0000\n Gd Gd9 1.0 0.75221 0.534081 0.979818 1.0000\n Gd Gd10 1.0 0.7477900000000003 0.034081 0.020182 1.0000\n Gd Gd11 1.0 0.7477900000000003 0.034081 0.479818 1.0000\n Gd Gd12 1.0 0.9885100000000003 0.20859700000000003 0.7500000000000001 1.0000\n Ta Ta1 1.0 0.9987870000000003 0.7487330000000002 0.7500000000000001 1.0000\n Ta Ta2 1.0 0.501213 0.248733 0.25 1.0000\n Ta Ta3 1.0 0.49878700000000015 0.751267 0.7500000000000001 1.0000\n Ta Ta4 1.0 0.0012130000000000008 0.251267 0.25 1.0000\n O O1 1.0 0.034197 0.048737 0.125657 1.0000\n O O2 1.0 0.034197 0.048737 0.37434300000000004 1.0000\n O O3 1.0 0.037903 0.583242 0.614464 1.0000\n O O4 1.0 0.037903 0.583242 0.8855359999999999 1.0000\n O O5 1.0 0.2481510000000001 0.3262370000000001 0.25 1.0000\n O O6 1.0 0.254793 0.731602 0.116744 1.0000\n O O7 1.0 0.254793 0.731602 0.38325600000000004 1.0000\n O O8 1.0 0.2452070000000001 0.23160200000000009 0.616744 1.0000\n O O9 1.0 0.2452070000000001 0.23160200000000009 0.8832560000000002 1.0000\n O O10 1.0 0.25184900000000016 0.826237 0.7500000000000001 1.0000\n O O11 1.0 0.462097 0.08324200000000004 0.114464 1.0000\n O O12 1.0 0.462097 0.08324200000000004 0.385536 1.0000\n O O13 1.0 0.46580300000000013 0.548737 0.625657 1.0000\n O O14 1.0 0.46580300000000013 0.548737 0.874343 1.0000\n O O15 1.0 0.534197 0.451263 0.125657 1.0000\n O O16 1.0 0.534197 0.451263 0.37434300000000004 1.0000\n O O17 1.0 0.5379030000000004 0.916758 0.614464 1.0000\n O O18 1.0 0.5379030000000004 0.916758 0.8855359999999999 1.0000\n O O19 1.0 0.7481510000000003 0.17376300000000008 0.25 1.0000\n O O20 1.0 0.754793 0.7683980000000001 0.116744 1.0000\n O O21 1.0 0.754793 0.7683980000000001 0.38325600000000004 1.0000\n O O22 1.0 0.7452070000000001 0.268398 0.616744 1.0000\n O O23 1.0 0.7452070000000001 0.268398 0.8832560000000002 1.0000\n O O24 1.0 0.751849 0.673763 0.7500000000000001 1.0000\n O O25 1.0 0.9620970000000003 0.41675800000000013 0.114464 1.0000\n O O26 1.0 0.9620970000000003 0.41675800000000013 0.385536 1.0000\n O O27 1.0 0.9658030000000003 0.9512630000000001 0.625657 1.0000\n O O28 1.0 0.9658030000000003 0.9512630000000001 0.874343 1.0000\n Fl Fl1 1.0 0.33294815400000005 0.8082242040000001 0.6540548580000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a25ecf9-02cc-4efd-a8ae-5288ca830682", "mp_id": "mp-30385", "action_prompt": "Insert a Cm atom in the line between atoms at indices 2 and 8, and the inserted atom must be 2.21 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Au4\n_chemical_formula_sum \"Ho8 Au4\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Au4Cm\n_chemical_formula_sum \"Ho8 Au4 Cm1\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n Cm Cm1 1.0 0.25000008328999995 0.63121541117 0.6014181614000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "585c203a-b60c-4cdb-979c-00e61e7c9ef8", "mp_id": "mp-1214717", "action_prompt": "Insert a Rn atom in the line between atoms at indices 21 and 34, and the inserted atom must be 0.72 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Sr4Re6Cl2O30\n_chemical_formula_sum \"Ba6 Sr4 Re6 Cl2 O30\"\n_cell_length_a 10.90359366\n_cell_length_b 10.90359366\n_cell_length_c 7.820346\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.736826 0.0 0.22672599999999993 1.0000\n Ba Ba2 1.0 0.0 0.736826 0.22672599999999993 1.0000\n Ba Ba3 1.0 0.263174 0.0 0.726726 1.0000\n Ba Ba4 1.0 0.0 0.263174 0.726726 1.0000\n Ba Ba5 1.0 0.263174 0.263174 0.22672599999999993 1.0000\n Ba Ba6 1.0 0.736826 0.736826 0.726726 1.0000\n Sr Sr1 1.0 0.333333 0.666667 0.47171599999999986 1.0000\n Sr Sr2 1.0 0.6666669999999999 0.333333 0.971716 1.0000\n Sr Sr3 1.0 0.333333 0.666667 0.971716 1.0000\n Sr Sr4 1.0 0.6666669999999999 0.333333 0.47171599999999986 1.0000\n Re Re1 1.0 0.391754 0.0 0.17021999999999993 1.0000\n Re Re2 1.0 0.0 0.391754 0.17021999999999993 1.0000\n Re Re3 1.0 0.6082459999999998 0.0 0.67022 1.0000\n Re Re4 1.0 0.0 0.608246 0.67022 1.0000\n Re Re5 1.0 0.6082459999999998 0.608246 0.17021999999999993 1.0000\n Re Re6 1.0 0.391754 0.391754 0.67022 1.0000\n Cl Cl1 1.0 0.0 0.0 0.001873 1.0000\n Cl Cl2 1.0 0.0 0.0 0.501873 1.0000\n O O1 1.0 0.135534 0.579985 0.213841 1.0000\n O O2 1.0 0.420015 0.555549 0.213841 1.0000\n O O3 1.0 0.864466 0.420015 0.7138409999999996 1.0000\n O O4 1.0 0.4200149999999999 0.8644659999999998 0.7138409999999996 1.0000\n O O5 1.0 0.4444509999999999 0.8644659999999998 0.213841 1.0000\n O O6 1.0 0.579985 0.44445099999999993 0.7138409999999996 1.0000\n O O7 1.0 0.44445099999999993 0.579985 0.7138409999999996 1.0000\n O O8 1.0 0.579985 0.135534 0.213841 1.0000\n O O9 1.0 0.555549 0.135534 0.7138409999999996 1.0000\n O O10 1.0 0.555549 0.420015 0.213841 1.0000\n O O11 1.0 0.135534 0.555549 0.7138409999999996 1.0000\n O O12 1.0 0.864466 0.44445099999999993 0.213841 1.0000\n O O13 1.0 0.134747 0.392314 0.026134 1.0000\n O O14 1.0 0.607686 0.742433 0.026134 1.0000\n O O15 1.0 0.865253 0.607686 0.526134 1.0000\n O O16 1.0 0.607686 0.865253 0.526134 1.0000\n O O17 1.0 0.257567 0.865253 0.026134 1.0000\n O O18 1.0 0.392314 0.257567 0.526134 1.0000\n O O19 1.0 0.257567 0.392314 0.526134 1.0000\n O O20 1.0 0.392314 0.134747 0.026134 1.0000\n O O21 1.0 0.742433 0.134747 0.526134 1.0000\n O O22 1.0 0.742433 0.607686 0.026134 1.0000\n O O23 1.0 0.134747 0.742433 0.526134 1.0000\n O O24 1.0 0.865253 0.257567 0.026134 1.0000\n O O25 1.0 0.291955 0.0 0.347536 1.0000\n O O26 1.0 0.0 0.291955 0.347536 1.0000\n O O27 1.0 0.7080449999999999 0.0 0.8475359999999996 1.0000\n O O28 1.0 0.0 0.708045 0.8475359999999996 1.0000\n O O29 1.0 0.7080449999999999 0.708045 0.347536 1.0000\n O O30 1.0 0.291955 0.291955 0.8475359999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Sr4Re6Cl2O30Rn\n_chemical_formula_sum \"Ba6 Sr4 Re6 Cl2 O30 Rn1\"\n_cell_length_a 10.90359366\n_cell_length_b 10.90359366\n_cell_length_c 7.820346\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.736826 0.0 0.22672599999999993 1.0000\n Ba Ba2 1.0 0.0 0.736826 0.22672599999999993 1.0000\n Ba Ba3 1.0 0.263174 0.0 0.726726 1.0000\n Ba Ba4 1.0 0.0 0.263174 0.726726 1.0000\n Ba Ba5 1.0 0.263174 0.263174 0.22672599999999993 1.0000\n Ba Ba6 1.0 0.736826 0.736826 0.726726 1.0000\n Sr Sr1 1.0 0.333333 0.666667 0.47171599999999986 1.0000\n Sr Sr2 1.0 0.6666669999999999 0.333333 0.971716 1.0000\n Sr Sr3 1.0 0.333333 0.666667 0.971716 1.0000\n Sr Sr4 1.0 0.6666669999999999 0.333333 0.47171599999999986 1.0000\n Re Re1 1.0 0.391754 0.0 0.17021999999999993 1.0000\n Re Re2 1.0 0.0 0.391754 0.17021999999999993 1.0000\n Re Re3 1.0 0.6082459999999998 0.0 0.67022 1.0000\n Re Re4 1.0 0.0 0.608246 0.67022 1.0000\n Re Re5 1.0 0.6082459999999998 0.608246 0.17021999999999993 1.0000\n Re Re6 1.0 0.391754 0.391754 0.67022 1.0000\n Cl Cl1 1.0 0.0 0.0 0.001873 1.0000\n Cl Cl2 1.0 0.0 0.0 0.501873 1.0000\n O O1 1.0 0.135534 0.579985 0.213841 1.0000\n O O2 1.0 0.420015 0.555549 0.213841 1.0000\n O O3 1.0 0.864466 0.420015 0.7138409999999996 1.0000\n O O4 1.0 0.4200149999999999 0.8644659999999998 0.7138409999999996 1.0000\n O O5 1.0 0.4444509999999999 0.8644659999999998 0.213841 1.0000\n O O6 1.0 0.579985 0.44445099999999993 0.7138409999999996 1.0000\n O O7 1.0 0.44445099999999993 0.579985 0.7138409999999996 1.0000\n O O8 1.0 0.579985 0.135534 0.213841 1.0000\n O O9 1.0 0.555549 0.135534 0.7138409999999996 1.0000\n O O10 1.0 0.555549 0.420015 0.213841 1.0000\n O O11 1.0 0.135534 0.555549 0.7138409999999996 1.0000\n O O12 1.0 0.864466 0.44445099999999993 0.213841 1.0000\n O O13 1.0 0.134747 0.392314 0.026134 1.0000\n O O14 1.0 0.607686 0.742433 0.026134 1.0000\n O O15 1.0 0.865253 0.607686 0.526134 1.0000\n O O16 1.0 0.607686 0.865253 0.526134 1.0000\n O O17 1.0 0.257567 0.865253 0.026134 1.0000\n O O18 1.0 0.392314 0.257567 0.526134 1.0000\n O O19 1.0 0.257567 0.392314 0.526134 1.0000\n O O20 1.0 0.392314 0.134747 0.026134 1.0000\n O O21 1.0 0.742433 0.134747 0.526134 1.0000\n O O22 1.0 0.742433 0.607686 0.026134 1.0000\n O O23 1.0 0.134747 0.742433 0.526134 1.0000\n O O24 1.0 0.865253 0.257567 0.026134 1.0000\n O O25 1.0 0.291955 0.0 0.347536 1.0000\n O O26 1.0 0.0 0.291955 0.347536 1.0000\n O O27 1.0 0.7080449999999999 0.0 0.8475359999999996 1.0000\n O O28 1.0 0.0 0.708045 0.8475359999999996 1.0000\n O O29 1.0 0.7080449999999999 0.708045 0.347536 1.0000\n O O30 1.0 0.291955 0.291955 0.8475359999999996 1.0000\n Rn Rn1 1.0 0.399221656 0.864566736 0.6258145039999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3bf89bbe-0f61-48cb-8f37-51b307725953", "mp_id": "mp-8829", "action_prompt": "Insert a Si atom in the line between atoms at indices 1 and 11, and the inserted atom must be 1.78 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Ga4Se12\n_chemical_formula_sum \"Cr4 Ga4 Se12\"\n_cell_length_a 3.76641143\n_cell_length_b 10.26003063\n_cell_length_c 12.49218408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.25 0.40383641 0.6104616599999999 1.0000\n Cr Cr2 1.0 0.75 0.59616359 0.38953834 1.0000\n Cr Cr3 1.0 0.25 0.90383641 0.8895383399999996 1.0000\n Cr Cr4 1.0 0.75 0.09616359 0.11046166 1.0000\n Ga Ga1 1.0 0.75 0.26675881 0.79405342 1.0000\n Ga Ga2 1.0 0.25 0.73324119 0.20594658 1.0000\n Ga Ga3 1.0 0.75 0.76675881 0.70594658 1.0000\n Ga Ga4 1.0 0.25 0.23324119 0.29405341999999995 1.0000\n Se Se1 1.0 0.25 0.92672059 0.09521554999999997 1.0000\n Se Se2 1.0 0.75 0.07327941 0.9047844499999999 1.0000\n Se Se3 1.0 0.25 0.42672059000000007 0.40478445 1.0000\n Se Se4 1.0 0.75 0.57327941 0.5952155499999999 1.0000\n Se Se5 1.0 0.75 0.08964872 0.31875216999999995 1.0000\n Se Se6 1.0 0.25 0.9103512799999999 0.68124783 1.0000\n Se Se7 1.0 0.75 0.58964872 0.18124783 1.0000\n Se Se8 1.0 0.25 0.41035128 0.81875217 1.0000\n Se Se9 1.0 0.25 0.26474656 0.10499725999999998 1.0000\n Se Se10 1.0 0.75 0.73525344 0.8950027399999999 1.0000\n Se Se11 1.0 0.25 0.76474656 0.39500274 1.0000\n Se Se12 1.0 0.75 0.23525344 0.6049972599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Ga4Se12Si\n_chemical_formula_sum \"Cr4 Ga4 Se12 Si1\"\n_cell_length_a 3.76641143\n_cell_length_b 10.26003063\n_cell_length_c 12.49218408\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.25 0.40383641 0.6104616599999999 1.0000\n Cr Cr2 1.0 0.75 0.59616359 0.38953834 1.0000\n Cr Cr3 1.0 0.25 0.90383641 0.8895383399999996 1.0000\n Cr Cr4 1.0 0.75 0.09616359 0.11046166 1.0000\n Ga Ga1 1.0 0.75 0.26675881 0.79405342 1.0000\n Ga Ga2 1.0 0.25 0.73324119 0.20594658 1.0000\n Ga Ga3 1.0 0.75 0.76675881 0.70594658 1.0000\n Ga Ga4 1.0 0.25 0.23324119 0.29405341999999995 1.0000\n Se Se1 1.0 0.25 0.92672059 0.09521554999999997 1.0000\n Se Se2 1.0 0.75 0.07327941 0.9047844499999999 1.0000\n Se Se3 1.0 0.25 0.42672059000000007 0.40478445 1.0000\n Se Se4 1.0 0.75 0.57327941 0.5952155499999999 1.0000\n Se Se5 1.0 0.75 0.08964872 0.31875216999999995 1.0000\n Se Se6 1.0 0.25 0.9103512799999999 0.68124783 1.0000\n Se Se7 1.0 0.75 0.58964872 0.18124783 1.0000\n Se Se8 1.0 0.25 0.41035128 0.81875217 1.0000\n Se Se9 1.0 0.25 0.26474656 0.10499725999999998 1.0000\n Se Se10 1.0 0.75 0.73525344 0.8950027399999999 1.0000\n Se Se11 1.0 0.25 0.76474656 0.39500274 1.0000\n Se Se12 1.0 0.75 0.23525344 0.6049972599999999 1.0000\n Si Si1 1.0 0.75 0.5803506216200001 0.5316612921099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "65d8461c-8ac7-4d54-a932-3bdca5592eb2", "mp_id": "mp-1174216", "action_prompt": "Insert a La atom in the line between atoms at indices 15 and 8, and the inserted atom must be 2.27 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3CoO8\n_chemical_formula_sum \"Li4 Mn3 Co1 O8\"\n_cell_length_a 5.08903\n_cell_length_b 5.8544980099999995\n_cell_length_c 6.02502306\n_cell_angle_alpha 61.61996908999999\n_cell_angle_beta 77.13094463\n_cell_angle_gamma 73.71722812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.517238 0.259711 0.227159 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.48276200000000014 0.740289 0.772841 1.0000\n Mn Mn1 1.0 0.49923999999999985 0.24620599999999987 0.7577930000000003 1.0000\n Mn Mn2 1.0 6.544801413777222e-17 0.5000000000000001 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.50076 0.753794 0.242207 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.737836 0.3683419999999999 0.8695190000000003 1.0000\n O O2 1.0 0.24823900000000002 0.5974379999999999 0.6303310000000001 1.0000\n O O3 1.0 0.253754 0.097832 0.141283 1.0000\n O O4 1.0 0.774643 0.871163 0.333682 1.0000\n O O5 1.0 0.22535700000000003 0.128837 0.666318 1.0000\n O O6 1.0 0.7517609999999998 0.40256200000000003 0.3696690000000001 1.0000\n O O7 1.0 0.7462459999999999 0.9021679999999999 0.8587170000000001 1.0000\n O O8 1.0 0.26216400000000006 0.631658 0.13048100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3CoO8La\n_chemical_formula_sum \"Li4 Mn3 Co1 O8 La1\"\n_cell_length_a 5.08903\n_cell_length_b 5.8544980099999995\n_cell_length_c 6.02502306\n_cell_angle_alpha 61.61996908999999\n_cell_angle_beta 77.13094463\n_cell_angle_gamma 73.71722812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.517238 0.259711 0.227159 1.0000\n Li Li2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 0.48276200000000014 0.740289 0.772841 1.0000\n Mn Mn1 1.0 0.49923999999999985 0.24620599999999987 0.7577930000000003 1.0000\n Mn Mn2 1.0 6.544801413777222e-17 0.5000000000000001 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.50076 0.753794 0.242207 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.737836 0.3683419999999999 0.8695190000000003 1.0000\n O O2 1.0 0.24823900000000002 0.5974379999999999 0.6303310000000001 1.0000\n O O3 1.0 0.253754 0.097832 0.141283 1.0000\n O O4 1.0 0.774643 0.871163 0.333682 1.0000\n O O5 1.0 0.22535700000000003 0.128837 0.666318 1.0000\n O O6 1.0 0.7517609999999998 0.40256200000000003 0.3696690000000001 1.0000\n O O7 1.0 0.7462459999999999 0.9021679999999999 0.8587170000000001 1.0000\n O O8 1.0 0.26216400000000006 0.631658 0.13048100000000004 1.0000\n La La1 1.0 0.48097312 0.5105326400000001 0.47043848000000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7eb217de-32d5-4e63-9dff-09c29de4f4ba", "mp_id": "mp-558938", "action_prompt": "Insert a Ge atom in the line between atoms at indices 47 and 60, and the inserted atom must be 1.82 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Si4Te4Pb4O40\n_chemical_formula_sum \"Zn16 Si4 Te4 Pb4 O40\"\n_cell_length_a 6.622298\n_cell_length_b 8.413329\n_cell_length_c 15.842037\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.714438 0.22877 0.36389 1.0000\n Zn Zn2 1.0 0.5293990000000001 0.877854 0.4337750000000002 1.0000\n Zn Zn3 1.0 0.785562 0.72877 0.8638900000000004 1.0000\n Zn Zn4 1.0 0.21443800000000005 0.27123 0.13611 1.0000\n Zn Zn5 1.0 0.47060100000000005 0.12214599999999999 0.9337750000000004 1.0000\n Zn Zn6 1.0 0.970601 0.377854 0.5662250000000003 1.0000\n Zn Zn7 1.0 0.029399000000000012 0.622146 0.066225 1.0000\n Zn Zn8 1.0 0.970601 0.377854 0.9337750000000004 1.0000\n Zn Zn9 1.0 0.029399000000000012 0.622146 0.4337750000000002 1.0000\n Zn Zn10 1.0 0.785562 0.72877 0.6361100000000003 1.0000\n Zn Zn11 1.0 0.21443800000000005 0.27123 0.36389 1.0000\n Zn Zn12 1.0 0.47060100000000005 0.12214599999999999 0.5662250000000003 1.0000\n Zn Zn13 1.0 0.285562 0.77123 0.6361100000000003 1.0000\n Zn Zn14 1.0 0.285562 0.77123 0.8638900000000004 1.0000\n Zn Zn15 1.0 0.5293990000000001 0.877854 0.066225 1.0000\n Zn Zn16 1.0 0.714438 0.22877 0.13611 1.0000\n Si Si1 1.0 0.06585600000000001 0.510672 0.7500000000000003 1.0000\n Si Si2 1.0 0.934144 0.48932799999999993 0.25 1.0000\n Si Si3 1.0 0.43414400000000014 0.010672 0.25 1.0000\n Si Si4 1.0 0.565856 0.9893279999999999 0.7500000000000003 1.0000\n Te Te1 1.0 0.0 0.0 0.5 1.0000\n Te Te2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te3 1.0 0.0 0.0 0.0 1.0000\n Te Te4 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n Pb Pb1 1.0 0.05588300000000001 0.089979 0.7500000000000003 1.0000\n Pb Pb2 1.0 0.555883 0.41002099999999997 0.7500000000000003 1.0000\n Pb Pb3 1.0 0.44411700000000004 0.5899789999999999 0.25 1.0000\n Pb Pb4 1.0 0.9441170000000002 0.910021 0.25 1.0000\n O O1 1.0 0.473496 0.6578109999999997 0.089558 1.0000\n O O2 1.0 0.08423900000000002 0.48181399999999996 0.33302600000000016 1.0000\n O O3 1.0 0.524741 0.670322 0.9141610000000003 1.0000\n O O4 1.0 0.024741 0.829678 0.5858390000000003 1.0000\n O O5 1.0 0.024741 0.829678 0.9141610000000003 1.0000\n O O6 1.0 0.22007100000000007 0.666643 0.7500000000000003 1.0000\n O O7 1.0 0.206976 0.5058659999999999 0.515024 1.0000\n O O8 1.0 0.02650400000000001 0.157811 0.5895580000000004 1.0000\n O O9 1.0 0.526504 0.342189 0.9104420000000003 1.0000\n O O10 1.0 0.7930240000000002 0.49413399999999996 0.015024 1.0000\n O O11 1.0 0.7799290000000002 0.333357 0.25 1.0000\n O O12 1.0 0.305633 0.8447549999999999 0.25 1.0000\n O O13 1.0 0.9734960000000001 0.842189 0.41044200000000014 1.0000\n O O14 1.0 0.9752590000000003 0.170322 0.41416100000000017 1.0000\n O O15 1.0 0.8056330000000002 0.655245 0.25 1.0000\n O O16 1.0 0.7200710000000002 0.8333569999999997 0.7500000000000003 1.0000\n O O17 1.0 0.473496 0.6578109999999997 0.41044200000000014 1.0000\n O O18 1.0 0.6943670000000003 0.155245 0.7500000000000003 1.0000\n O O19 1.0 0.524741 0.670322 0.5858390000000003 1.0000\n O O20 1.0 0.915761 0.518186 0.8330260000000004 1.0000\n O O21 1.0 0.415761 0.9818139999999999 0.6669740000000003 1.0000\n O O22 1.0 0.29302400000000006 0.005865999999999998 0.4849760000000002 1.0000\n O O23 1.0 0.584239 0.01818599999999999 0.33302600000000016 1.0000\n O O24 1.0 0.526504 0.342189 0.5895580000000004 1.0000\n O O25 1.0 0.475259 0.329678 0.08583900000000004 1.0000\n O O26 1.0 0.415761 0.9818139999999999 0.8330260000000004 1.0000\n O O27 1.0 0.206976 0.5058659999999999 0.9849760000000003 1.0000\n O O28 1.0 0.584239 0.01818599999999999 0.1669740000000001 1.0000\n O O29 1.0 0.29302400000000006 0.005865999999999998 0.015024 1.0000\n O O30 1.0 0.194367 0.344755 0.7500000000000003 1.0000\n O O31 1.0 0.02650400000000001 0.157811 0.9104420000000003 1.0000\n O O32 1.0 0.475259 0.329678 0.41416100000000017 1.0000\n O O33 1.0 0.08423900000000002 0.48181399999999996 0.1669740000000001 1.0000\n O O34 1.0 0.9734960000000001 0.842189 0.089558 1.0000\n O O35 1.0 0.915761 0.518186 0.6669740000000003 1.0000\n O O36 1.0 0.7069760000000003 0.9941339999999999 0.515024 1.0000\n O O37 1.0 0.7930240000000002 0.49413399999999996 0.4849760000000002 1.0000\n O O38 1.0 0.279929 0.16664299999999999 0.25 1.0000\n O O39 1.0 0.9752590000000003 0.170322 0.08583900000000004 1.0000\n O O40 1.0 0.7069760000000003 0.9941339999999999 0.9849760000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Si4Te4Pb4O40Ge\n_chemical_formula_sum \"Zn16 Si4 Te4 Pb4 O40 Ge1\"\n_cell_length_a 6.622298\n_cell_length_b 8.413329\n_cell_length_c 15.842037\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.714438 0.22877 0.36389 1.0000\n Zn Zn2 1.0 0.5293990000000001 0.877854 0.4337750000000002 1.0000\n Zn Zn3 1.0 0.785562 0.72877 0.8638900000000004 1.0000\n Zn Zn4 1.0 0.21443800000000005 0.27123 0.13611 1.0000\n Zn Zn5 1.0 0.47060100000000005 0.12214599999999999 0.9337750000000004 1.0000\n Zn Zn6 1.0 0.970601 0.377854 0.5662250000000003 1.0000\n Zn Zn7 1.0 0.029399000000000012 0.622146 0.066225 1.0000\n Zn Zn8 1.0 0.970601 0.377854 0.9337750000000004 1.0000\n Zn Zn9 1.0 0.029399000000000012 0.622146 0.4337750000000002 1.0000\n Zn Zn10 1.0 0.785562 0.72877 0.6361100000000003 1.0000\n Zn Zn11 1.0 0.21443800000000005 0.27123 0.36389 1.0000\n Zn Zn12 1.0 0.47060100000000005 0.12214599999999999 0.5662250000000003 1.0000\n Zn Zn13 1.0 0.285562 0.77123 0.6361100000000003 1.0000\n Zn Zn14 1.0 0.285562 0.77123 0.8638900000000004 1.0000\n Zn Zn15 1.0 0.5293990000000001 0.877854 0.066225 1.0000\n Zn Zn16 1.0 0.714438 0.22877 0.13611 1.0000\n Si Si1 1.0 0.06585600000000001 0.510672 0.7500000000000003 1.0000\n Si Si2 1.0 0.934144 0.48932799999999993 0.25 1.0000\n Si Si3 1.0 0.43414400000000014 0.010672 0.25 1.0000\n Si Si4 1.0 0.565856 0.9893279999999999 0.7500000000000003 1.0000\n Te Te1 1.0 0.0 0.0 0.5 1.0000\n Te Te2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te3 1.0 0.0 0.0 0.0 1.0000\n Te Te4 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n Pb Pb1 1.0 0.05588300000000001 0.089979 0.7500000000000003 1.0000\n Pb Pb2 1.0 0.555883 0.41002099999999997 0.7500000000000003 1.0000\n Pb Pb3 1.0 0.44411700000000004 0.5899789999999999 0.25 1.0000\n Pb Pb4 1.0 0.9441170000000002 0.910021 0.25 1.0000\n O O1 1.0 0.473496 0.6578109999999997 0.089558 1.0000\n O O2 1.0 0.08423900000000002 0.48181399999999996 0.33302600000000016 1.0000\n O O3 1.0 0.524741 0.670322 0.9141610000000003 1.0000\n O O4 1.0 0.024741 0.829678 0.5858390000000003 1.0000\n O O5 1.0 0.024741 0.829678 0.9141610000000003 1.0000\n O O6 1.0 0.22007100000000007 0.666643 0.7500000000000003 1.0000\n O O7 1.0 0.206976 0.5058659999999999 0.515024 1.0000\n O O8 1.0 0.02650400000000001 0.157811 0.5895580000000004 1.0000\n O O9 1.0 0.526504 0.342189 0.9104420000000003 1.0000\n O O10 1.0 0.7930240000000002 0.49413399999999996 0.015024 1.0000\n O O11 1.0 0.7799290000000002 0.333357 0.25 1.0000\n O O12 1.0 0.305633 0.8447549999999999 0.25 1.0000\n O O13 1.0 0.9734960000000001 0.842189 0.41044200000000014 1.0000\n O O14 1.0 0.9752590000000003 0.170322 0.41416100000000017 1.0000\n O O15 1.0 0.8056330000000002 0.655245 0.25 1.0000\n O O16 1.0 0.7200710000000002 0.8333569999999997 0.7500000000000003 1.0000\n O O17 1.0 0.473496 0.6578109999999997 0.41044200000000014 1.0000\n O O18 1.0 0.6943670000000003 0.155245 0.7500000000000003 1.0000\n O O19 1.0 0.524741 0.670322 0.5858390000000003 1.0000\n O O20 1.0 0.915761 0.518186 0.8330260000000004 1.0000\n O O21 1.0 0.415761 0.9818139999999999 0.6669740000000003 1.0000\n O O22 1.0 0.29302400000000006 0.005865999999999998 0.4849760000000002 1.0000\n O O23 1.0 0.584239 0.01818599999999999 0.33302600000000016 1.0000\n O O24 1.0 0.526504 0.342189 0.5895580000000004 1.0000\n O O25 1.0 0.475259 0.329678 0.08583900000000004 1.0000\n O O26 1.0 0.415761 0.9818139999999999 0.8330260000000004 1.0000\n O O27 1.0 0.206976 0.5058659999999999 0.9849760000000003 1.0000\n O O28 1.0 0.584239 0.01818599999999999 0.1669740000000001 1.0000\n O O29 1.0 0.29302400000000006 0.005865999999999998 0.015024 1.0000\n O O30 1.0 0.194367 0.344755 0.7500000000000003 1.0000\n O O31 1.0 0.02650400000000001 0.157811 0.9104420000000003 1.0000\n O O32 1.0 0.475259 0.329678 0.41416100000000017 1.0000\n O O33 1.0 0.08423900000000002 0.48181399999999996 0.1669740000000001 1.0000\n O O34 1.0 0.9734960000000001 0.842189 0.089558 1.0000\n O O35 1.0 0.915761 0.518186 0.6669740000000003 1.0000\n O O36 1.0 0.7069760000000003 0.9941339999999999 0.515024 1.0000\n O O37 1.0 0.7930240000000002 0.49413399999999996 0.4849760000000002 1.0000\n O O38 1.0 0.279929 0.16664299999999999 0.25 1.0000\n O O39 1.0 0.9752590000000003 0.170322 0.08583900000000004 1.0000\n O O40 1.0 0.7069760000000003 0.9941339999999999 0.9849760000000003 1.0000\n Ge Ge1 1.0 0.7885381340000001 0.5126210840000001 0.7311200440000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9de72afd-2342-43ba-8fd5-b4e1420d96e7", "mp_id": "mp-1194776", "action_prompt": "Insert a Fr atom in the line between atoms at indices 16 and 18, and the inserted atom must be 6.53 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu2N4O22\n_chemical_formula_sum \"Pu2 N4 O22\"\n_cell_length_a 7.364309\n_cell_length_b 7.5824605499999995\n_cell_length_c 10.34419625\n_cell_angle_alpha 82.79390142\n_cell_angle_beta 77.72640018\n_cell_angle_gamma 67.92998995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Pu Pu2 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.828409 0.11747099999999999 0.389653 1.0000\n N N2 1.0 0.17159100000000005 0.8825289999999997 0.610347 1.0000\n N N3 1.0 0.752269 0.235194 0.043639 1.0000\n N N4 1.0 0.24773099999999992 0.7648059999999998 0.9563610000000001 1.0000\n O O1 1.0 0.5845230000000005 0.424591 0.656123 1.0000\n O O2 1.0 0.415477 0.575409 0.343877 1.0000\n O O3 1.0 0.654789 0.12189199999999997 0.442436 1.0000\n O O4 1.0 0.34521100000000005 0.8781079999999998 0.557564 1.0000\n O O5 1.0 0.960419 0.9697 0.346445 1.0000\n O O6 1.0 0.03958099999999999 0.0303 0.653555 1.0000\n O O7 1.0 0.8602580000000001 0.272363 0.383359 1.0000\n O O8 1.0 0.13974199999999998 0.727637 0.616641 1.0000\n O O9 1.0 0.6759160000000001 0.6215439999999999 0.4520620000000001 1.0000\n O O10 1.0 0.32408400000000004 0.37845599999999996 0.547938 1.0000\n O O11 1.0 0.6652780000000001 0.7926199999999998 0.077124 1.0000\n O O12 1.0 0.3347220000000001 0.20738000000000004 0.922876 1.0000\n O O13 1.0 0.780876 0.157159 0.935597 1.0000\n O O14 1.0 0.21912399999999999 0.842841 0.064403 1.0000\n O O15 1.0 0.8543490000000004 0.32592599999999994 0.059397 1.0000\n O O16 1.0 0.14565100000000017 0.6740739999999997 0.940603 1.0000\n O O17 1.0 0.614283 0.21598199999999995 0.135111 1.0000\n O O18 1.0 0.38571700000000014 0.7840179999999999 0.8648890000000001 1.0000\n O O19 1.0 0.6566520000000001 0.931279 0.840288 1.0000\n O O20 1.0 0.34334800000000004 0.06872099999999998 0.159712 1.0000\n O O21 1.0 0.06540499999999996 0.528029 0.231691 1.0000\n O O22 1.0 0.9345950000000005 0.471971 0.768309 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu2N4O22Fr\n_chemical_formula_sum \"Pu2 N4 O22 Fr1\"\n_cell_length_a 7.364309\n_cell_length_b 7.5824605499999995\n_cell_length_c 10.34419625\n_cell_angle_alpha 82.79390142\n_cell_angle_beta 77.72640018\n_cell_angle_gamma 67.92998995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Pu Pu2 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.828409 0.11747099999999999 0.389653 1.0000\n N N2 1.0 0.17159100000000005 0.8825289999999997 0.610347 1.0000\n N N3 1.0 0.752269 0.235194 0.043639 1.0000\n N N4 1.0 0.24773099999999992 0.7648059999999998 0.9563610000000001 1.0000\n O O1 1.0 0.5845230000000005 0.424591 0.656123 1.0000\n O O2 1.0 0.415477 0.575409 0.343877 1.0000\n O O3 1.0 0.654789 0.12189199999999997 0.442436 1.0000\n O O4 1.0 0.34521100000000005 0.8781079999999998 0.557564 1.0000\n O O5 1.0 0.960419 0.9697 0.346445 1.0000\n O O6 1.0 0.03958099999999999 0.0303 0.653555 1.0000\n O O7 1.0 0.8602580000000001 0.272363 0.383359 1.0000\n O O8 1.0 0.13974199999999998 0.727637 0.616641 1.0000\n O O9 1.0 0.6759160000000001 0.6215439999999999 0.4520620000000001 1.0000\n O O10 1.0 0.32408400000000004 0.37845599999999996 0.547938 1.0000\n O O11 1.0 0.6652780000000001 0.7926199999999998 0.077124 1.0000\n O O12 1.0 0.3347220000000001 0.20738000000000004 0.922876 1.0000\n O O13 1.0 0.780876 0.157159 0.935597 1.0000\n O O14 1.0 0.21912399999999999 0.842841 0.064403 1.0000\n O O15 1.0 0.8543490000000004 0.32592599999999994 0.059397 1.0000\n O O16 1.0 0.14565100000000017 0.6740739999999997 0.940603 1.0000\n O O17 1.0 0.614283 0.21598199999999995 0.135111 1.0000\n O O18 1.0 0.38571700000000014 0.7840179999999999 0.8648890000000001 1.0000\n O O19 1.0 0.6566520000000001 0.931279 0.840288 1.0000\n O O20 1.0 0.34334800000000004 0.06872099999999998 0.159712 1.0000\n O O21 1.0 0.06540499999999996 0.528029 0.231691 1.0000\n O O22 1.0 0.9345950000000005 0.471971 0.768309 1.0000\n Fr Fr1 1.0 0.74388464 0.36050652 0.66088564 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb07dade-19b0-4ae5-a21c-2b8d8b2d18b8", "mp_id": "mp-1199114", "action_prompt": "Insert a Sn atom in the line between atoms at indices 61 and 56, and the inserted atom must be 4.18 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu4P8H24C4O32\n_chemical_formula_sum \"Pu4 P8 H24 C4 O32\"\n_cell_length_a 5.337554\n_cell_length_b 8.573383\n_cell_length_c 17.099592490000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.99888517999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.211801 0.647225 0.863531 1.0000\n Pu Pu2 1.0 0.211801 0.852775 0.363531 1.0000\n Pu Pu3 1.0 0.788199 0.352775 0.136469 1.0000\n Pu Pu4 1.0 0.788199 0.147225 0.636469 1.0000\n P P1 1.0 0.381901 0.321498 0.75557 1.0000\n P P2 1.0 0.381901 0.178502 0.25557 1.0000\n P P3 1.0 0.6180990000000002 0.678502 0.24443 1.0000\n P P4 1.0 0.618099 0.821498 0.74443 1.0000\n P P5 1.0 0.755488 0.393372 0.92105 1.0000\n P P6 1.0 0.755488 0.106628 0.42105 1.0000\n P P7 1.0 0.244512 0.606628 0.07895 1.0000\n P P8 1.0 0.244512 0.893372 0.57895 1.0000\n H H1 1.0 0.412929 0.213333 0.886611 1.0000\n H H2 1.0 0.412929 0.286667 0.386611 1.0000\n H H3 1.0 0.587071 0.786667 0.113389 1.0000\n H H4 1.0 0.5870710000000001 0.713333 0.6133890000000001 1.0000\n H H5 1.0 0.674004 0.153087 0.845618 1.0000\n H H6 1.0 0.674004 0.346913 0.34561800000000004 1.0000\n H H7 1.0 0.32599600000000006 0.846913 0.154382 1.0000\n H H8 1.0 0.32599600000000006 0.653087 0.654382 1.0000\n H H9 1.0 0.311635 0.068544 0.06209 1.0000\n H H10 1.0 0.311635 0.431456 0.56209 1.0000\n H H11 1.0 0.6883650000000001 0.931456 0.9379100000000001 1.0000\n H H12 1.0 0.688365 0.568544 0.43791 1.0000\n H H13 1.0 0.21459200000000006 0.218887 0.017006 1.0000\n H H14 1.0 0.2145920000000002 0.281113 0.517006 1.0000\n H H15 1.0 0.7854080000000001 0.781113 0.982994 1.0000\n H H16 1.0 0.7854080000000001 0.718887 0.482994 1.0000\n H H17 1.0 0.19102699999999997 0.998437 0.933512 1.0000\n H H18 1.0 0.19102700000000006 0.501563 0.433512 1.0000\n H H19 1.0 0.8089730000000002 0.001563 0.066488 1.0000\n H H20 1.0 0.8089730000000002 0.49843699999999996 0.566488 1.0000\n H H21 1.0 0.05801600000000001 0.9940840000000001 0.83932 1.0000\n H H22 1.0 0.05801600000000001 0.505916 0.33932 1.0000\n H H23 1.0 0.9419840000000002 0.005916 0.16068 1.0000\n H H24 1.0 0.9419840000000002 0.4940840000000001 0.66068 1.0000\n C C1 1.0 0.555845 0.253492 0.854358 1.0000\n C C2 1.0 0.555845 0.24650800000000003 0.354358 1.0000\n C C3 1.0 0.444155 0.746508 0.145642 1.0000\n C C4 1.0 0.444155 0.753492 0.645642 1.0000\n O O1 1.0 0.437649 0.819276 0.802092 1.0000\n O O2 1.0 0.437649 0.680724 0.302092 1.0000\n O O3 1.0 0.562351 0.180724 0.197908 1.0000\n O O4 1.0 0.5623510000000003 0.319276 0.6979080000000002 1.0000\n O O5 1.0 0.586154 0.54051 0.923214 1.0000\n O O6 1.0 0.586154 0.9594899999999998 0.423214 1.0000\n O O7 1.0 0.413846 0.45949 0.076786 1.0000\n O O8 1.0 0.413846 0.04051 0.576786 1.0000\n O O9 1.0 0.990083 0.434893 0.886922 1.0000\n O O10 1.0 0.990083 0.065107 0.386922 1.0000\n O O11 1.0 0.009917 0.565107 0.113078 1.0000\n O O12 1.0 0.009916999999999959 0.9348930000000001 0.613078 1.0000\n O O13 1.0 0.27906100000000017 0.48795099999999997 0.764287 1.0000\n O O14 1.0 0.279061 0.012049 0.264287 1.0000\n O O15 1.0 0.720939 0.512049 0.235713 1.0000\n O O16 1.0 0.720939 0.987951 0.735713 1.0000\n O O17 1.0 0.8481680000000001 0.70735 0.772731 1.0000\n O O18 1.0 0.8481680000000001 0.79265 0.272731 1.0000\n O O19 1.0 0.151832 0.29265 0.227269 1.0000\n O O20 1.0 0.15183200000000002 0.20735 0.727269 1.0000\n O O21 1.0 0.08374399999999994 0.934233 0.889549 1.0000\n O O22 1.0 0.08374399999999999 0.565767 0.389549 1.0000\n O O23 1.0 0.9162560000000002 0.065767 0.110451 1.0000\n O O24 1.0 0.9162560000000002 0.434233 0.610451 1.0000\n O O25 1.0 0.15970999999999977 0.684854 0.996098 1.0000\n O O26 1.0 0.15971 0.815146 0.496098 1.0000\n O O27 1.0 0.84029 0.315146 0.003902 1.0000\n O O28 1.0 0.84029 0.184854 0.503902 1.0000\n O O29 1.0 0.331775 0.130545 0.016115 1.0000\n O O30 1.0 0.3317750000000001 0.369455 0.5161150000000001 1.0000\n O O31 1.0 0.6682250000000003 0.869455 0.9838850000000001 1.0000\n O O32 1.0 0.6682250000000002 0.630545 0.48388499999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu4P8H24C4O32Sn\n_chemical_formula_sum \"Pu4 P8 H24 C4 O32 Sn1\"\n_cell_length_a 5.337554\n_cell_length_b 8.573383\n_cell_length_c 17.099592490000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.99888517999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.211801 0.647225 0.863531 1.0000\n Pu Pu2 1.0 0.211801 0.852775 0.363531 1.0000\n Pu Pu3 1.0 0.788199 0.352775 0.136469 1.0000\n Pu Pu4 1.0 0.788199 0.147225 0.636469 1.0000\n P P1 1.0 0.381901 0.321498 0.75557 1.0000\n P P2 1.0 0.381901 0.178502 0.25557 1.0000\n P P3 1.0 0.6180990000000002 0.678502 0.24443 1.0000\n P P4 1.0 0.618099 0.821498 0.74443 1.0000\n P P5 1.0 0.755488 0.393372 0.92105 1.0000\n P P6 1.0 0.755488 0.106628 0.42105 1.0000\n P P7 1.0 0.244512 0.606628 0.07895 1.0000\n P P8 1.0 0.244512 0.893372 0.57895 1.0000\n H H1 1.0 0.412929 0.213333 0.886611 1.0000\n H H2 1.0 0.412929 0.286667 0.386611 1.0000\n H H3 1.0 0.587071 0.786667 0.113389 1.0000\n H H4 1.0 0.5870710000000001 0.713333 0.6133890000000001 1.0000\n H H5 1.0 0.674004 0.153087 0.845618 1.0000\n H H6 1.0 0.674004 0.346913 0.34561800000000004 1.0000\n H H7 1.0 0.32599600000000006 0.846913 0.154382 1.0000\n H H8 1.0 0.32599600000000006 0.653087 0.654382 1.0000\n H H9 1.0 0.311635 0.068544 0.06209 1.0000\n H H10 1.0 0.311635 0.431456 0.56209 1.0000\n H H11 1.0 0.6883650000000001 0.931456 0.9379100000000001 1.0000\n H H12 1.0 0.688365 0.568544 0.43791 1.0000\n H H13 1.0 0.21459200000000006 0.218887 0.017006 1.0000\n H H14 1.0 0.2145920000000002 0.281113 0.517006 1.0000\n H H15 1.0 0.7854080000000001 0.781113 0.982994 1.0000\n H H16 1.0 0.7854080000000001 0.718887 0.482994 1.0000\n H H17 1.0 0.19102699999999997 0.998437 0.933512 1.0000\n H H18 1.0 0.19102700000000006 0.501563 0.433512 1.0000\n H H19 1.0 0.8089730000000002 0.001563 0.066488 1.0000\n H H20 1.0 0.8089730000000002 0.49843699999999996 0.566488 1.0000\n H H21 1.0 0.05801600000000001 0.9940840000000001 0.83932 1.0000\n H H22 1.0 0.05801600000000001 0.505916 0.33932 1.0000\n H H23 1.0 0.9419840000000002 0.005916 0.16068 1.0000\n H H24 1.0 0.9419840000000002 0.4940840000000001 0.66068 1.0000\n C C1 1.0 0.555845 0.253492 0.854358 1.0000\n C C2 1.0 0.555845 0.24650800000000003 0.354358 1.0000\n C C3 1.0 0.444155 0.746508 0.145642 1.0000\n C C4 1.0 0.444155 0.753492 0.645642 1.0000\n O O1 1.0 0.437649 0.819276 0.802092 1.0000\n O O2 1.0 0.437649 0.680724 0.302092 1.0000\n O O3 1.0 0.562351 0.180724 0.197908 1.0000\n O O4 1.0 0.5623510000000003 0.319276 0.6979080000000002 1.0000\n O O5 1.0 0.586154 0.54051 0.923214 1.0000\n O O6 1.0 0.586154 0.9594899999999998 0.423214 1.0000\n O O7 1.0 0.413846 0.45949 0.076786 1.0000\n O O8 1.0 0.413846 0.04051 0.576786 1.0000\n O O9 1.0 0.990083 0.434893 0.886922 1.0000\n O O10 1.0 0.990083 0.065107 0.386922 1.0000\n O O11 1.0 0.009917 0.565107 0.113078 1.0000\n O O12 1.0 0.009916999999999959 0.9348930000000001 0.613078 1.0000\n O O13 1.0 0.27906100000000017 0.48795099999999997 0.764287 1.0000\n O O14 1.0 0.279061 0.012049 0.264287 1.0000\n O O15 1.0 0.720939 0.512049 0.235713 1.0000\n O O16 1.0 0.720939 0.987951 0.735713 1.0000\n O O17 1.0 0.8481680000000001 0.70735 0.772731 1.0000\n O O18 1.0 0.8481680000000001 0.79265 0.272731 1.0000\n O O19 1.0 0.151832 0.29265 0.227269 1.0000\n O O20 1.0 0.15183200000000002 0.20735 0.727269 1.0000\n O O21 1.0 0.08374399999999994 0.934233 0.889549 1.0000\n O O22 1.0 0.08374399999999999 0.565767 0.389549 1.0000\n O O23 1.0 0.9162560000000002 0.065767 0.110451 1.0000\n O O24 1.0 0.9162560000000002 0.434233 0.610451 1.0000\n O O25 1.0 0.15970999999999977 0.684854 0.996098 1.0000\n O O26 1.0 0.15971 0.815146 0.496098 1.0000\n O O27 1.0 0.84029 0.315146 0.003902 1.0000\n O O28 1.0 0.84029 0.184854 0.503902 1.0000\n O O29 1.0 0.331775 0.130545 0.016115 1.0000\n O O30 1.0 0.3317750000000001 0.369455 0.5161150000000001 1.0000\n O O31 1.0 0.6682250000000003 0.869455 0.9838850000000001 1.0000\n O O32 1.0 0.6682250000000002 0.630545 0.48388499999999995 1.0000\n Sn Sn1 1.0 0.544691672 0.651141549 0.6206077459999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db4dce98-bf04-4cc8-9f3a-3f2097595e04", "mp_id": "mp-2503", "action_prompt": "Insert a Sr atom in the line between atoms at indices 10 and 19, and the inserted atom must be 0.73 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd14Se8\n_chemical_formula_sum \"Pd14 Se8\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd14Se8Sr\n_chemical_formula_sum \"Pd14 Se8 Sr1\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n Sr Sr1 1.0 0.40021440088000004 0.7385437868 0.46187221135999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04abce9c-928a-4c38-bcfe-377ad7e717c9", "mp_id": "mp-1212795", "action_prompt": "Insert a Au atom in the line between atoms at indices 2 and 18, and the inserted atom must be 3.28 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4In4O12\n_chemical_formula_sum \"Eu4 In4 O12\"\n_cell_length_a 5.712293\n_cell_length_b 5.996883\n_cell_length_c 8.162569\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.015071 0.438417 0.25 1.0000\n Eu Eu2 1.0 0.984929 0.561583 0.7500000000000003 1.0000\n Eu Eu3 1.0 0.5150710000000001 0.06158299999999999 0.7500000000000003 1.0000\n Eu Eu4 1.0 0.48492900000000005 0.938417 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.31576300000000007 0.188361 0.064246 1.0000\n O O2 1.0 0.6842370000000001 0.811639 0.935754 1.0000\n O O3 1.0 0.8157630000000001 0.311639 0.935754 1.0000\n O O4 1.0 0.6842370000000001 0.811639 0.564246 1.0000\n O O5 1.0 0.184237 0.6883609999999999 0.064246 1.0000\n O O6 1.0 0.31576300000000007 0.188361 0.435754 1.0000\n O O7 1.0 0.184237 0.6883609999999999 0.435754 1.0000\n O O8 1.0 0.8157630000000001 0.311639 0.564246 1.0000\n O O9 1.0 0.629363 0.561016 0.25 1.0000\n O O10 1.0 0.37063700000000005 0.4389839999999999 0.7500000000000003 1.0000\n O O11 1.0 0.129363 0.9389839999999999 0.7500000000000003 1.0000\n O O12 1.0 0.8706370000000001 0.061016 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4In4O12Au\n_chemical_formula_sum \"Eu4 In4 O12 Au1\"\n_cell_length_a 5.712293\n_cell_length_b 5.996883\n_cell_length_c 8.162569\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.015071 0.438417 0.25 1.0000\n Eu Eu2 1.0 0.984929 0.561583 0.7500000000000003 1.0000\n Eu Eu3 1.0 0.5150710000000001 0.06158299999999999 0.7500000000000003 1.0000\n Eu Eu4 1.0 0.48492900000000005 0.938417 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.31576300000000007 0.188361 0.064246 1.0000\n O O2 1.0 0.6842370000000001 0.811639 0.935754 1.0000\n O O3 1.0 0.8157630000000001 0.311639 0.935754 1.0000\n O O4 1.0 0.6842370000000001 0.811639 0.564246 1.0000\n O O5 1.0 0.184237 0.6883609999999999 0.064246 1.0000\n O O6 1.0 0.31576300000000007 0.188361 0.435754 1.0000\n O O7 1.0 0.184237 0.6883609999999999 0.435754 1.0000\n O O8 1.0 0.8157630000000001 0.311639 0.564246 1.0000\n O O9 1.0 0.629363 0.561016 0.25 1.0000\n O O10 1.0 0.37063700000000005 0.4389839999999999 0.7500000000000003 1.0000\n O O11 1.0 0.129363 0.9389839999999999 0.7500000000000003 1.0000\n O O12 1.0 0.8706370000000001 0.061016 0.25 1.0000\n Au Au1 1.0 0.2932889000000001 0.5660885749999999 0.7500000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4224128-20a7-4dd3-b8cd-4e473d1b6c80", "mp_id": "mp-1235566", "action_prompt": "Insert a Ar atom in the line between atoms at indices 17 and 3, and the inserted atom must be 3.26 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiSm4Ti2Mn2O12\n_chemical_formula_sum \"Li1 Sm4 Ti2 Mn2 O12\"\n_cell_length_a 5.49944071\n_cell_length_b 5.85226931\n_cell_length_c 8.08076575\n_cell_angle_alpha 90.68396232\n_cell_angle_beta 92.62728011999998\n_cell_angle_gamma 89.28498085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.662924 0.620344 0.571749 1.0000\n Sm Sm1 1.0 0.02997500000000001 0.9261 0.738596 1.0000\n Sm Sm2 1.0 0.445064 0.40475 0.78491 1.0000\n Sm Sm3 1.0 0.9784540000000003 0.06301 0.246393 1.0000\n Sm Sm4 1.0 0.516116 0.568846 0.233397 1.0000\n Ti Ti1 1.0 0.510534 0.029758 0.496531 1.0000\n Ti Ti2 1.0 0.979133 0.49975600000000003 0.996227 1.0000\n Mn Mn1 1.0 0.04869600000000001 0.499398 0.478693 1.0000\n Mn Mn2 1.0 0.495932 0.9870039999999999 0.999878 1.0000\n O O1 1.0 0.856547 0.549545 0.764818 1.0000\n O O2 1.0 0.624173 0.041507 0.733589 1.0000\n O O3 1.0 0.118471 0.445331 0.228965 1.0000\n O O4 1.0 0.382263 0.955457 0.26912400000000003 1.0000\n O O5 1.0 0.817807 0.824836 0.448096 1.0000\n O O6 1.0 0.687397 0.309886 0.048393 1.0000\n O O7 1.0 0.21033800000000002 0.190841 0.562481 1.0000\n O O8 1.0 0.278182 0.6849179999999999 0.953622 1.0000\n O O9 1.0 0.168875 0.195553 0.935853 1.0000\n O O10 1.0 0.336752 0.6984749999999998 0.577843 1.0000\n O O11 1.0 0.8019430000000001 0.783343 0.074363 1.0000\n O O12 1.0 0.687921 0.315091 0.431478 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiSm4Ti2Mn2O12Ar\n_chemical_formula_sum \"Li1 Sm4 Ti2 Mn2 O12 Ar1\"\n_cell_length_a 5.49944071\n_cell_length_b 5.85226931\n_cell_length_c 8.08076575\n_cell_angle_alpha 90.68396232\n_cell_angle_beta 92.62728011999998\n_cell_angle_gamma 89.28498085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.662924 0.620344 0.571749 1.0000\n Sm Sm1 1.0 0.02997500000000001 0.9261 0.738596 1.0000\n Sm Sm2 1.0 0.445064 0.40475 0.78491 1.0000\n Sm Sm3 1.0 0.9784540000000003 0.06301 0.246393 1.0000\n Sm Sm4 1.0 0.516116 0.568846 0.233397 1.0000\n Ti Ti1 1.0 0.510534 0.029758 0.496531 1.0000\n Ti Ti2 1.0 0.979133 0.49975600000000003 0.996227 1.0000\n Mn Mn1 1.0 0.04869600000000001 0.499398 0.478693 1.0000\n Mn Mn2 1.0 0.495932 0.9870039999999999 0.999878 1.0000\n O O1 1.0 0.856547 0.549545 0.764818 1.0000\n O O2 1.0 0.624173 0.041507 0.733589 1.0000\n O O3 1.0 0.118471 0.445331 0.228965 1.0000\n O O4 1.0 0.382263 0.955457 0.26912400000000003 1.0000\n O O5 1.0 0.817807 0.824836 0.448096 1.0000\n O O6 1.0 0.687397 0.309886 0.048393 1.0000\n O O7 1.0 0.21033800000000002 0.190841 0.562481 1.0000\n O O8 1.0 0.278182 0.6849179999999999 0.953622 1.0000\n O O9 1.0 0.168875 0.195553 0.935853 1.0000\n O O10 1.0 0.336752 0.6984749999999998 0.577843 1.0000\n O O11 1.0 0.8019430000000001 0.783343 0.074363 1.0000\n O O12 1.0 0.687921 0.315091 0.431478 1.0000\n Ar Ar1 1.0 0.5299472340000001 0.13643882200000002 0.62835384 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d685942-ae1a-435e-aa18-93e2f5cdb8d1", "mp_id": "mp-18607", "action_prompt": "Insert a Li atom in the line between atoms at indices 19 and 13, and the inserted atom must be 3.88 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Te6O16\n_chemical_formula_sum \"Mn4 Te6 O16\"\n_cell_length_a 6.96540129\n_cell_length_b 6.96540129\n_cell_length_c 11.850641309999999\n_cell_angle_alpha 82.66473711\n_cell_angle_beta 82.66473711\n_cell_angle_gamma 45.40916687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9703436199999992 0.5702660400000001 0.85114488 1.0000\n Mn Mn2 1.0 0.42973396 0.02965638000000001 0.64885512 1.0000\n Mn Mn3 1.0 0.029656380000000027 0.42973396 0.14885512 1.0000\n Mn Mn4 1.0 0.5702660399999999 0.9703436199999999 0.35114488 1.0000\n Te Te1 1.0 0.05265171999999999 0.6737974899999999 0.5564238 1.0000\n Te Te2 1.0 0.3262025099999998 0.9473482799999999 0.9435762 1.0000\n Te Te3 1.0 0.94734828 0.32620251 0.4435762 1.0000\n Te Te4 1.0 0.6737974899999998 0.05265172 0.056423799999999996 1.0000\n Te Te5 1.0 0.85478812 0.14521188 0.75 1.0000\n Te Te6 1.0 0.14521188000000002 0.85478812 0.25 1.0000\n O O1 1.0 0.16467190000000007 0.44308193 0.68793759 1.0000\n O O2 1.0 0.55691807 0.8353280999999999 0.81206241 1.0000\n O O3 1.0 0.8353280999999986 0.55691807 0.31206241 1.0000\n O O4 1.0 0.44308193 0.1646719 0.18793759 1.0000\n O O5 1.0 0.7542359499999997 0.72283413 0.52811752 1.0000\n O O6 1.0 0.2771658699999998 0.24576405 0.97188248 1.0000\n O O7 1.0 0.24576405000000004 0.27716587 0.47188248 1.0000\n O O8 1.0 0.7228341299999995 0.75423595 0.028117519999999997 1.0000\n O O9 1.0 0.0003672399999999461 0.23054449 0.8592355300000001 1.0000\n O O10 1.0 0.7694555099999998 0.9996327599999999 0.64076447 1.0000\n O O11 1.0 0.8506597299999998 0.99453072 0.3529257 1.0000\n O O12 1.0 0.00546928 0.14934027 0.1470743 1.0000\n O O13 1.0 0.14934027 0.005469280000000008 0.6470743 1.0000\n O O14 1.0 0.9945307199999993 0.85065973 0.8529257 1.0000\n O O15 1.0 0.23054449 0.00036724000000000023 0.35923553 1.0000\n O O16 1.0 0.9996327599999999 0.76945551 0.14076447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Te6O16Li\n_chemical_formula_sum \"Mn4 Te6 O16 Li1\"\n_cell_length_a 6.96540129\n_cell_length_b 6.96540129\n_cell_length_c 11.850641309999999\n_cell_angle_alpha 82.66473711\n_cell_angle_beta 82.66473711\n_cell_angle_gamma 45.40916687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9703436199999992 0.5702660400000001 0.85114488 1.0000\n Mn Mn2 1.0 0.42973396 0.02965638000000001 0.64885512 1.0000\n Mn Mn3 1.0 0.029656380000000027 0.42973396 0.14885512 1.0000\n Mn Mn4 1.0 0.5702660399999999 0.9703436199999999 0.35114488 1.0000\n Te Te1 1.0 0.05265171999999999 0.6737974899999999 0.5564238 1.0000\n Te Te2 1.0 0.3262025099999998 0.9473482799999999 0.9435762 1.0000\n Te Te3 1.0 0.94734828 0.32620251 0.4435762 1.0000\n Te Te4 1.0 0.6737974899999998 0.05265172 0.056423799999999996 1.0000\n Te Te5 1.0 0.85478812 0.14521188 0.75 1.0000\n Te Te6 1.0 0.14521188000000002 0.85478812 0.25 1.0000\n O O1 1.0 0.16467190000000007 0.44308193 0.68793759 1.0000\n O O2 1.0 0.55691807 0.8353280999999999 0.81206241 1.0000\n O O3 1.0 0.8353280999999986 0.55691807 0.31206241 1.0000\n O O4 1.0 0.44308193 0.1646719 0.18793759 1.0000\n O O5 1.0 0.7542359499999997 0.72283413 0.52811752 1.0000\n O O6 1.0 0.2771658699999998 0.24576405 0.97188248 1.0000\n O O7 1.0 0.24576405000000004 0.27716587 0.47188248 1.0000\n O O8 1.0 0.7228341299999995 0.75423595 0.028117519999999997 1.0000\n O O9 1.0 0.0003672399999999461 0.23054449 0.8592355300000001 1.0000\n O O10 1.0 0.7694555099999998 0.9996327599999999 0.64076447 1.0000\n O O11 1.0 0.8506597299999998 0.99453072 0.3529257 1.0000\n O O12 1.0 0.00546928 0.14934027 0.1470743 1.0000\n O O13 1.0 0.14934027 0.005469280000000008 0.6470743 1.0000\n O O14 1.0 0.9945307199999993 0.85065973 0.8529257 1.0000\n O O15 1.0 0.23054449 0.00036724000000000023 0.35923553 1.0000\n O O16 1.0 0.9996327599999999 0.76945551 0.14076447 1.0000\n Li Li1 1.0 0.6411906930599999 0.67149314202 0.46280350616000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03455886-8a1f-488c-bbea-e1fcc993dcfa", "mp_id": "mp-1033383", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 10, and the inserted atom must be 0.69 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6NbCO8\n_chemical_formula_sum \"Mg6 Nb1 C1 O8\"\n_cell_length_a 9.31731571\n_cell_length_b 4.19016084\n_cell_length_c 4.19016084\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26157728999999996 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73842271 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26157728999999996 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73842271 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.24452526999999996 0.0 0.0 1.0000\n O O2 1.0 0.75547473 0.0 0.0 1.0000\n O O3 1.0 0.28245169 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7175483099999997 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6NbCO8Ac\n_chemical_formula_sum \"Mg6 Nb1 C1 O8 Ac1\"\n_cell_length_a 9.31731571\n_cell_length_b 4.19016084\n_cell_length_c 4.19016084\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.26157728999999996 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.73842271 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.26157728999999996 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.73842271 0.4999999999999999 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.24452526999999996 0.0 0.0 1.0000\n O O2 1.0 0.75547473 0.0 0.0 1.0000\n O O3 1.0 0.28245169 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.7175483099999997 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ac Ac1 1.0 0.26840321879999995 0.4999999999999999 0.16349999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de4bb41e-7313-4dfe-8fb8-1c6ab3e22a34", "mp_id": "mp-1100889", "action_prompt": "Insert a S atom in the line between atoms at indices 15 and 16, and the inserted atom must be 4.71 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6B6O14\n_chemical_formula_sum \"Y6 B6 O14\"\n_cell_length_a 4.02373971\n_cell_length_b 4.02373915\n_cell_length_c 25.141182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 123.87360996999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.004959000000000051 0.995041 0.004824 1.0000\n Y Y2 1.0 0.9993810000000001 0.000619 0.168148 1.0000\n Y Y3 1.0 0.9993810000000001 0.000619 0.331852 1.0000\n Y Y4 1.0 0.004959000000000051 0.995041 0.495176 1.0000\n Y Y5 1.0 0.01207000000000001 0.98793 0.668225 1.0000\n Y Y6 1.0 0.01207000000000001 0.98793 0.8317749999999998 1.0000\n B B1 1.0 0.2438760000000001 0.756124 0.086299 1.0000\n B B2 1.0 0.2438760000000001 0.756124 0.413701 1.0000\n B B3 1.0 0.25486 0.74514 0.75 1.0000\n B B4 1.0 0.757775 0.24222499999999994 0.25 1.0000\n B B5 1.0 0.645262 0.354738 0.581582 1.0000\n B B6 1.0 0.645262 0.354738 0.918418 1.0000\n O O1 1.0 0.345448 0.654552 0.03885 1.0000\n O O2 1.0 0.337511 0.662489 0.365265 1.0000\n O O3 1.0 0.352994 0.647006 0.701978 1.0000\n O O4 1.0 0.345448 0.654552 0.46115 1.0000\n O O5 1.0 0.337511 0.662489 0.134735 1.0000\n O O6 1.0 0.352994 0.647006 0.798022 1.0000\n O O7 1.0 0.661337 0.33866299999999994 0.298024 1.0000\n O O8 1.0 0.683307 0.316693 0.633549 1.0000\n O O9 1.0 0.6795260000000003 0.3204739999999999 0.970743 1.0000\n O O10 1.0 0.6795260000000003 0.3204739999999999 0.529257 1.0000\n O O11 1.0 0.661337 0.33866299999999994 0.201976 1.0000\n O O12 1.0 0.683307 0.316693 0.866451 1.0000\n O O13 1.0 0.028011000000000067 0.971989 0.581709 1.0000\n O O14 1.0 0.028011000000000067 0.971989 0.918291 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6B6O14S\n_chemical_formula_sum \"Y6 B6 O14 S1\"\n_cell_length_a 4.02373971\n_cell_length_b 4.02373915\n_cell_length_c 25.141182\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 123.87360996999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.004959000000000051 0.995041 0.004824 1.0000\n Y Y2 1.0 0.9993810000000001 0.000619 0.168148 1.0000\n Y Y3 1.0 0.9993810000000001 0.000619 0.331852 1.0000\n Y Y4 1.0 0.004959000000000051 0.995041 0.495176 1.0000\n Y Y5 1.0 0.01207000000000001 0.98793 0.668225 1.0000\n Y Y6 1.0 0.01207000000000001 0.98793 0.8317749999999998 1.0000\n B B1 1.0 0.2438760000000001 0.756124 0.086299 1.0000\n B B2 1.0 0.2438760000000001 0.756124 0.413701 1.0000\n B B3 1.0 0.25486 0.74514 0.75 1.0000\n B B4 1.0 0.757775 0.24222499999999994 0.25 1.0000\n B B5 1.0 0.645262 0.354738 0.581582 1.0000\n B B6 1.0 0.645262 0.354738 0.918418 1.0000\n O O1 1.0 0.345448 0.654552 0.03885 1.0000\n O O2 1.0 0.337511 0.662489 0.365265 1.0000\n O O3 1.0 0.352994 0.647006 0.701978 1.0000\n O O4 1.0 0.345448 0.654552 0.46115 1.0000\n O O5 1.0 0.337511 0.662489 0.134735 1.0000\n O O6 1.0 0.352994 0.647006 0.798022 1.0000\n O O7 1.0 0.661337 0.33866299999999994 0.298024 1.0000\n O O8 1.0 0.683307 0.316693 0.633549 1.0000\n O O9 1.0 0.6795260000000003 0.3204739999999999 0.970743 1.0000\n O O10 1.0 0.6795260000000003 0.3204739999999999 0.529257 1.0000\n O O11 1.0 0.661337 0.33866299999999994 0.201976 1.0000\n O O12 1.0 0.683307 0.316693 0.866451 1.0000\n O O13 1.0 0.028011000000000067 0.971989 0.581709 1.0000\n O O14 1.0 0.028011000000000067 0.971989 0.918291 1.0000\n S S1 1.0 0.340892162 0.6591078380000001 0.27378779000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f5f949c-05aa-494a-9963-cbc13c15f9fe", "mp_id": "mp-530449", "action_prompt": "Insert a Ir atom in the line between atoms at indices 24 and 4, and the inserted atom must be 8.21 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca21As14O56\n_chemical_formula_sum \"Ca21 As14 O56\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca21As14O56Ir\n_chemical_formula_sum \"Ca21 As14 O56 Ir1\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n Ir Ir1 1.0 0.2828485560000003 0.31135608800000003 0.64406004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c1d021e-a83e-4247-b1e1-2eef4c656846", "mp_id": "mp-1392236", "action_prompt": "Insert a Nb atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.91 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2V2P2O10\n_chemical_formula_sum \"Mg2 V2 P2 O10\"\n_cell_length_a 5.306659\n_cell_length_b 5.45143155\n_cell_length_c 7.04879895\n_cell_angle_alpha 105.51309762000001\n_cell_angle_beta 104.48203936\n_cell_angle_gamma 101.23646009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.784149 0.6342850000000001 0.23725100000000005 1.0000\n Mg Mg2 1.0 0.17545300000000003 0.3255080000000001 0.7072470000000001 1.0000\n V V1 1.0 0.500335 0.004055000000000024 0.494352 1.0000\n V V2 1.0 0.5020620000000001 0.99688 0.9931060000000003 1.0000\n P P1 1.0 0.17103800000000002 0.35379900000000003 0.251828 1.0000\n P P2 1.0 0.837839 0.659301 0.738694 1.0000\n O O1 1.0 0.391238 0.34228 0.14388300000000004 1.0000\n O O2 1.0 0.18837100000000004 0.180363 0.39451600000000003 1.0000\n O O3 1.0 0.630969 0.664672 0.8592330000000004 1.0000\n O O4 1.0 0.8236590000000005 0.850982 0.6112000000000001 1.0000\n O O5 1.0 0.7898680000000001 0.3709339999999999 0.590275 1.0000\n O O6 1.0 0.13035200000000013 0.709718 0.884936 1.0000\n O O7 1.0 0.19769700000000007 0.6441080000000001 0.3833590000000001 1.0000\n O O8 1.0 0.8821 0.278434 0.093261 1.0000\n O O9 1.0 0.40964200000000006 0.09861000000000009 0.7481940000000002 1.0000\n O O10 1.0 0.598506 0.907869 0.243165 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2V2P2O10Nb\n_chemical_formula_sum \"Mg2 V2 P2 O10 Nb1\"\n_cell_length_a 5.306659\n_cell_length_b 5.45143155\n_cell_length_c 7.04879895\n_cell_angle_alpha 105.51309762000001\n_cell_angle_beta 104.48203936\n_cell_angle_gamma 101.23646009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.784149 0.6342850000000001 0.23725100000000005 1.0000\n Mg Mg2 1.0 0.17545300000000003 0.3255080000000001 0.7072470000000001 1.0000\n V V1 1.0 0.500335 0.004055000000000024 0.494352 1.0000\n V V2 1.0 0.5020620000000001 0.99688 0.9931060000000003 1.0000\n P P1 1.0 0.17103800000000002 0.35379900000000003 0.251828 1.0000\n P P2 1.0 0.837839 0.659301 0.738694 1.0000\n O O1 1.0 0.391238 0.34228 0.14388300000000004 1.0000\n O O2 1.0 0.18837100000000004 0.180363 0.39451600000000003 1.0000\n O O3 1.0 0.630969 0.664672 0.8592330000000004 1.0000\n O O4 1.0 0.8236590000000005 0.850982 0.6112000000000001 1.0000\n O O5 1.0 0.7898680000000001 0.3709339999999999 0.590275 1.0000\n O O6 1.0 0.13035200000000013 0.709718 0.884936 1.0000\n O O7 1.0 0.19769700000000007 0.6441080000000001 0.3833590000000001 1.0000\n O O8 1.0 0.8821 0.278434 0.093261 1.0000\n O O9 1.0 0.40964200000000006 0.09861000000000009 0.7481940000000002 1.0000\n O O10 1.0 0.598506 0.907869 0.243165 1.0000\n Nb Nb1 1.0 0.14784698000000004 0.5566728299999999 0.6126995599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c44ec90-bec6-4b83-96ea-fcdef4451a99", "mp_id": "mp-5214", "action_prompt": "Insert a Re atom in the line between atoms at indices 39 and 5, and the inserted atom must be 0.53 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Te12O32\n_chemical_formula_sum \"Ti4 Te12 O32\"\n_cell_length_a 9.53573741\n_cell_length_b 9.53564435\n_cell_length_c 9.53570518\n_cell_angle_alpha 109.47124752\n_cell_angle_beta 109.4706876\n_cell_angle_gamma 109.47161738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.50000535 1.4800000000057226e-05 0.9999959000000003 1.0000\n Ti Ti2 1.0 0.99999438 0.99999012 0.4999946 1.0000\n Ti Ti3 1.0 0.49999046 0.49999682 0.50000331 1.0000\n Ti Ti4 1.0 0.9999943899999999 0.49999687 0.99999 1.0000\n Te Te1 1.0 0.7904731699999998 0.5404074700000001 0.2500694 1.0000\n Te Te2 1.0 0.5404315 0.25005776 0.79041965 1.0000\n Te Te3 1.0 0.040427250000000005 0.24998344 0.2904031 1.0000\n Te Te4 1.0 0.74999561 0.2095581500000001 0.45956367 1.0000\n Te Te5 1.0 0.29043829999999987 0.04042931999999998 0.25000488 1.0000\n Te Te6 1.0 0.24999948999999994 0.29041451 0.04043097 1.0000\n Te Te7 1.0 0.20956230000000017 0.45955656000000034 0.7499723600000003 1.0000\n Te Te8 1.0 0.45954939999999994 0.74997662 0.2095401 1.0000\n Te Te9 1.0 0.7499818299999997 0.709576 0.95962194 1.0000\n Te Te10 1.0 0.70957336 0.9595598300000001 0.74999785 1.0000\n Te Te11 1.0 0.25005655 0.7904913300000003 0.54046032 1.0000\n Te Te12 1.0 0.9595472100000002 0.7499889700000003 0.7095878200000003 1.0000\n O O1 1.0 0.65557687 0.50000528 1.001e-05 1.0000\n O O2 1.0 0.8444225599999999 0.8444380400000002 0.8444292 1.0000\n O O3 1.0 1.920000000068751e-06 0.6555612700000001 0.50000401 1.0000\n O O4 1.0 0.49999821 4.230000000027904e-06 0.65555894 1.0000\n O O5 1.0 0.34442464 0.50000395 0.99999096 1.0000\n O O6 1.0 0.15557473999999996 0.15556674 0.15556844 1.0000\n O O7 1.0 0.99999827 0.3444213300000001 0.49999237 1.0000\n O O8 1.0 0.50000124 0.99999901 0.34442259 1.0000\n O O9 1.0 0.16271195000000016 0.2339392500000002 0.6945650900000003 1.0000\n O O10 1.0 0.03938851000000003 0.46814535 0.80543083 1.0000\n O O11 1.0 0.33728994 0.031872710000000005 0.0712315 1.0000\n O O12 1.0 0.8054250499999998 0.03935626 0.46813013 1.0000\n O O13 1.0 0.23394985 0.69457802 0.16271455 1.0000\n O O14 1.0 0.2660496799999999 0.4287596 0.46062646 1.0000\n O O15 1.0 0.42876377 0.46062103000000004 0.26605237 1.0000\n O O16 1.0 0.46814577 0.80543689 0.03936689 1.0000\n O O17 1.0 0.53936947 0.7339424700000002 0.57123089 1.0000\n O O18 1.0 0.3054221099999998 0.8372884 0.76606 1.0000\n O O19 1.0 0.96814077 0.928769 0.66272161 1.0000\n O O20 1.0 0.9287794100000002 0.6627437600000002 0.96818538 1.0000\n O O21 1.0 0.53183051 0.19454817 0.96059758 1.0000\n O O22 1.0 0.5712387599999998 0.53938942 0.73394437 1.0000\n O O23 1.0 0.7339262 0.57122737 0.53936512 1.0000\n O O24 1.0 0.7660593500000001 0.3054432200000001 0.83726039 1.0000\n O O25 1.0 0.19457407000000002 0.96063937 0.53185356 1.0000\n O O26 1.0 0.66271365 0.96814777 0.92876054 1.0000\n O O27 1.0 0.9606364999999998 0.53181555 0.19456525 1.0000\n O O28 1.0 0.8372972099999999 0.76605054 0.30545501 1.0000\n O O29 1.0 0.46062300999999994 0.26605413 0.42877792 1.0000\n O O30 1.0 0.69457243 0.16273583 0.23394673 1.0000\n O O31 1.0 0.03183524000000005 0.07121513000000007 0.33726774000000015 1.0000\n O O32 1.0 0.07123878 0.33728133 0.0318577 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Te12O32Re\n_chemical_formula_sum \"Ti4 Te12 O32 Re1\"\n_cell_length_a 9.53573741\n_cell_length_b 9.53564435\n_cell_length_c 9.53570518\n_cell_angle_alpha 109.47124752\n_cell_angle_beta 109.4706876\n_cell_angle_gamma 109.47161738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.50000535 1.4800000000057226e-05 0.9999959000000003 1.0000\n Ti Ti2 1.0 0.99999438 0.99999012 0.4999946 1.0000\n Ti Ti3 1.0 0.49999046 0.49999682 0.50000331 1.0000\n Ti Ti4 1.0 0.9999943899999999 0.49999687 0.99999 1.0000\n Te Te1 1.0 0.7904731699999998 0.5404074700000001 0.2500694 1.0000\n Te Te2 1.0 0.5404315 0.25005776 0.79041965 1.0000\n Te Te3 1.0 0.040427250000000005 0.24998344 0.2904031 1.0000\n Te Te4 1.0 0.74999561 0.2095581500000001 0.45956367 1.0000\n Te Te5 1.0 0.29043829999999987 0.04042931999999998 0.25000488 1.0000\n Te Te6 1.0 0.24999948999999994 0.29041451 0.04043097 1.0000\n Te Te7 1.0 0.20956230000000017 0.45955656000000034 0.7499723600000003 1.0000\n Te Te8 1.0 0.45954939999999994 0.74997662 0.2095401 1.0000\n Te Te9 1.0 0.7499818299999997 0.709576 0.95962194 1.0000\n Te Te10 1.0 0.70957336 0.9595598300000001 0.74999785 1.0000\n Te Te11 1.0 0.25005655 0.7904913300000003 0.54046032 1.0000\n Te Te12 1.0 0.9595472100000002 0.7499889700000003 0.7095878200000003 1.0000\n O O1 1.0 0.65557687 0.50000528 1.001e-05 1.0000\n O O2 1.0 0.8444225599999999 0.8444380400000002 0.8444292 1.0000\n O O3 1.0 1.920000000068751e-06 0.6555612700000001 0.50000401 1.0000\n O O4 1.0 0.49999821 4.230000000027904e-06 0.65555894 1.0000\n O O5 1.0 0.34442464 0.50000395 0.99999096 1.0000\n O O6 1.0 0.15557473999999996 0.15556674 0.15556844 1.0000\n O O7 1.0 0.99999827 0.3444213300000001 0.49999237 1.0000\n O O8 1.0 0.50000124 0.99999901 0.34442259 1.0000\n O O9 1.0 0.16271195000000016 0.2339392500000002 0.6945650900000003 1.0000\n O O10 1.0 0.03938851000000003 0.46814535 0.80543083 1.0000\n O O11 1.0 0.33728994 0.031872710000000005 0.0712315 1.0000\n O O12 1.0 0.8054250499999998 0.03935626 0.46813013 1.0000\n O O13 1.0 0.23394985 0.69457802 0.16271455 1.0000\n O O14 1.0 0.2660496799999999 0.4287596 0.46062646 1.0000\n O O15 1.0 0.42876377 0.46062103000000004 0.26605237 1.0000\n O O16 1.0 0.46814577 0.80543689 0.03936689 1.0000\n O O17 1.0 0.53936947 0.7339424700000002 0.57123089 1.0000\n O O18 1.0 0.3054221099999998 0.8372884 0.76606 1.0000\n O O19 1.0 0.96814077 0.928769 0.66272161 1.0000\n O O20 1.0 0.9287794100000002 0.6627437600000002 0.96818538 1.0000\n O O21 1.0 0.53183051 0.19454817 0.96059758 1.0000\n O O22 1.0 0.5712387599999998 0.53938942 0.73394437 1.0000\n O O23 1.0 0.7339262 0.57122737 0.53936512 1.0000\n O O24 1.0 0.7660593500000001 0.3054432200000001 0.83726039 1.0000\n O O25 1.0 0.19457407000000002 0.96063937 0.53185356 1.0000\n O O26 1.0 0.66271365 0.96814777 0.92876054 1.0000\n O O27 1.0 0.9606364999999998 0.53181555 0.19456525 1.0000\n O O28 1.0 0.8372972099999999 0.76605054 0.30545501 1.0000\n O O29 1.0 0.46062300999999994 0.26605413 0.42877792 1.0000\n O O30 1.0 0.69457243 0.16273583 0.23394673 1.0000\n O O31 1.0 0.03183524000000005 0.07121513000000007 0.33726774000000015 1.0000\n O O32 1.0 0.07123878 0.33728133 0.0318577 1.0000\n Re Re1 1.0 0.7028835520000002 0.2899352912000001 0.8241449828 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82ff8b1d-d2e3-456d-bace-29889f2a5d7b", "mp_id": "mp-1189409", "action_prompt": "Insert a Li atom in the line between atoms at indices 5 and 10, and the inserted atom must be 1.46 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb10Si6B2\n_chemical_formula_sum \"Tb10 Si6 B2\"\n_cell_length_a 8.59632043\n_cell_length_b 8.59632043\n_cell_length_c 6.377204\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000334\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.666667 0.333333 0.0 1.0000\n Tb Tb2 1.0 0.3333330000000001 0.666667 0.0 1.0000\n Tb Tb3 1.0 0.3333330000000001 0.666667 0.49999999999999994 1.0000\n Tb Tb4 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Tb Tb5 1.0 0.759191 0.759191 0.7500000000000002 1.0000\n Tb Tb6 1.0 0.240809 0.0 0.7500000000000002 1.0000\n Tb Tb7 1.0 0.0 0.240809 0.7500000000000002 1.0000\n Tb Tb8 1.0 0.240809 0.240809 0.25 1.0000\n Tb Tb9 1.0 0.759191 0.0 0.25 1.0000\n Tb Tb10 1.0 0.0 0.759191 0.25 1.0000\n Si Si1 1.0 0.39972100000000016 0.399721 0.7500000000000002 1.0000\n Si Si2 1.0 0.600279 0.0 0.7500000000000002 1.0000\n Si Si3 1.0 0.0 0.600279 0.7500000000000002 1.0000\n Si Si4 1.0 0.600279 0.600279 0.25 1.0000\n Si Si5 1.0 0.39972100000000016 0.0 0.25 1.0000\n Si Si6 1.0 0.0 0.399721 0.25 1.0000\n B B1 1.0 0.0 0.0 0.0 1.0000\n B B2 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb10Si6B2Li\n_chemical_formula_sum \"Tb10 Si6 B2 Li1\"\n_cell_length_a 8.59632043\n_cell_length_b 8.59632043\n_cell_length_c 6.377204\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000334\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.666667 0.333333 0.0 1.0000\n Tb Tb2 1.0 0.3333330000000001 0.666667 0.0 1.0000\n Tb Tb3 1.0 0.3333330000000001 0.666667 0.49999999999999994 1.0000\n Tb Tb4 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Tb Tb5 1.0 0.759191 0.759191 0.7500000000000002 1.0000\n Tb Tb6 1.0 0.240809 0.0 0.7500000000000002 1.0000\n Tb Tb7 1.0 0.0 0.240809 0.7500000000000002 1.0000\n Tb Tb8 1.0 0.240809 0.240809 0.25 1.0000\n Tb Tb9 1.0 0.759191 0.0 0.25 1.0000\n Tb Tb10 1.0 0.0 0.759191 0.25 1.0000\n Si Si1 1.0 0.39972100000000016 0.399721 0.7500000000000002 1.0000\n Si Si2 1.0 0.600279 0.0 0.7500000000000002 1.0000\n Si Si3 1.0 0.0 0.600279 0.7500000000000002 1.0000\n Si Si4 1.0 0.600279 0.600279 0.25 1.0000\n Si Si5 1.0 0.39972100000000016 0.0 0.25 1.0000\n Si Si6 1.0 0.0 0.399721 0.25 1.0000\n B B1 1.0 0.0 0.0 0.0 1.0000\n B B2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li1 1.0 0.31819914400000004 0.194664127 0.7500000000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70cdd540-3845-4e0b-98d8-1f35eb592472", "mp_id": "mp-1207606", "action_prompt": "Insert a At atom in the line between atoms at indices 17 and 3, and the inserted atom must be 0.89 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural YFe3B4O12\n_chemical_formula_sum \"Y1 Fe3 B4 O12\"\n_cell_length_a 6.12433214\n_cell_length_b 6.124332140000001\n_cell_length_c 6.12433292\n_cell_angle_alpha 103.91920561999999\n_cell_angle_beta 103.91920562\n_cell_angle_gamma 103.91920774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999983 1.0000\n Fe Fe1 1.0 0.04668699999999999 0.953313 0.49999999999999983 1.0000\n Fe Fe2 1.0 0.9533130000000001 0.49999999999999994 0.046687 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.04668699999999999 0.953313 1.0000\n B B1 1.0 0.4523670000000001 0.547633 0.0 1.0000\n B B2 1.0 0.547633 0.0 0.452367 1.0000\n B B3 1.0 1.8128066852774523e-17 0.4523670000000001 0.547633 1.0000\n B B4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.297823 0.525283 0.13076099999999996 1.0000\n O O2 1.0 0.525283 0.130761 0.297823 1.0000\n O O3 1.0 0.7021770000000002 0.869239 0.474717 1.0000\n O O4 1.0 0.130761 0.297823 0.525283 1.0000\n O O5 1.0 0.47471700000000006 0.702177 0.869239 1.0000\n O O6 1.0 0.869239 0.474717 0.702177 1.0000\n O O7 1.0 0.856643 0.143357 0.0 1.0000\n O O8 1.0 0.14335699999999998 7.470594061565373e-17 0.8566429999999998 1.0000\n O O9 1.0 0.0 0.856643 0.14335699999999998 1.0000\n O O10 1.0 0.594957 0.405043 0.0 1.0000\n O O11 1.0 0.405043 0.0 0.594957 1.0000\n O O12 1.0 0.0 0.594957 0.405043 1.0000\n", "output": "data_image0\n_chemical_formula_structural YFe3B4O12At\n_chemical_formula_sum \"Y1 Fe3 B4 O12 At1\"\n_cell_length_a 6.12433214\n_cell_length_b 6.124332140000001\n_cell_length_c 6.12433292\n_cell_angle_alpha 103.91920561999999\n_cell_angle_beta 103.91920562\n_cell_angle_gamma 103.91920774\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999983 1.0000\n Fe Fe1 1.0 0.04668699999999999 0.953313 0.49999999999999983 1.0000\n Fe Fe2 1.0 0.9533130000000001 0.49999999999999994 0.046687 1.0000\n Fe Fe3 1.0 0.49999999999999994 0.04668699999999999 0.953313 1.0000\n B B1 1.0 0.4523670000000001 0.547633 0.0 1.0000\n B B2 1.0 0.547633 0.0 0.452367 1.0000\n B B3 1.0 1.8128066852774523e-17 0.4523670000000001 0.547633 1.0000\n B B4 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.297823 0.525283 0.13076099999999996 1.0000\n O O2 1.0 0.525283 0.130761 0.297823 1.0000\n O O3 1.0 0.7021770000000002 0.869239 0.474717 1.0000\n O O4 1.0 0.130761 0.297823 0.525283 1.0000\n O O5 1.0 0.47471700000000006 0.702177 0.869239 1.0000\n O O6 1.0 0.869239 0.474717 0.702177 1.0000\n O O7 1.0 0.856643 0.143357 0.0 1.0000\n O O8 1.0 0.14335699999999998 7.470594061565373e-17 0.8566429999999998 1.0000\n O O9 1.0 0.0 0.856643 0.14335699999999998 1.0000\n O O10 1.0 0.594957 0.405043 0.0 1.0000\n O O11 1.0 0.405043 0.0 0.594957 1.0000\n O O12 1.0 0.0 0.594957 0.405043 1.0000\n At At1 1.0 0.5826125899999999 0.35845672 0.12393069 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33f26e67-3896-458d-8409-77b97448fa97", "mp_id": "mp-2228450", "action_prompt": "Insert a Yb atom in the line between atoms at indices 13 and 5, and the inserted atom must be 0.72 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn3Cd2O8\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn3Cd2O8Yb\n_chemical_formula_sum \"Mg1 Mn3 Cd2 O8 Yb1\"\n_cell_length_a 5.33675026\n_cell_length_b 6.23243229\n_cell_length_c 5.85035914\n_cell_angle_alpha 108.86450955000001\n_cell_angle_beta 116.33163397\n_cell_angle_gamma 89.52435890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.72499439 0.11656440999999997 0.47766883999999993 1.0000\n Mn Mn1 1.0 0.46089631 0.98046043 0.9232324099999999 1.0000\n Mn Mn2 1.0 0.01401222 0.75242073 0.03415906 1.0000\n Mn Mn3 1.0 0.012228129999999997 0.24614928999999994 0.024199809999999995 1.0000\n Cd Cd1 1.0 0.6817025900000001 0.61732239 0.39379618 1.0000\n Cd Cd2 1.0 0.3081504 0.4042725699999999 0.63674807 1.0000\n O O1 1.0 0.99886367 0.4250044 0.79511214 1.0000\n O O2 1.0 0.024764579999999994 0.5358591 0.27806767 1.0000\n O O3 1.0 0.02439704999999999 0.9758640599999999 0.74121389 1.0000\n O O4 1.0 0.96014997 0.06738942 0.22808754 1.0000\n O O5 1.0 0.42832851000000005 0.2682895 0.21669349999999998 1.0000\n O O6 1.0 0.42388691 0.83347128 0.16581508 1.0000\n O O7 1.0 0.5988524700000002 0.16811626999999996 0.78411208 1.0000\n O O8 1.0 0.6137778200000001 0.71298314 0.7802627 1.0000\n Yb Yb1 1.0 0.51383765366 0.6120347836099999 0.7333334159899999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2196ff3b-b244-4f96-8212-90564bf7a82f", "mp_id": "mp-1193190", "action_prompt": "Insert a Lu atom in the line between atoms at indices 18 and 24, and the inserted atom must be 3.02 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cr6O18\n_chemical_formula_sum \"K4 Cr6 O18\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cr6O18Lu\n_chemical_formula_sum \"K4 Cr6 O18 Lu1\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n Lu Lu1 1.0 0.36756135999999995 0.5591611 0.36190145999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "537a84a9-06a1-4c45-9f31-f6e09d3ee436", "mp_id": "mp-1037796", "action_prompt": "Insert a Pt atom in the line between atoms at indices 49 and 53, and the inserted atom must be 3.18 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg30TiO32\n_chemical_formula_sum \"Ca1 Mg30 Ti1 O32\"\n_cell_length_a 8.583183\n_cell_length_b 8.583183\n_cell_length_c 8.578049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.254522 0.0 0.251794 1.0000\n Mg Mg8 1.0 0.254522 0.0 0.748206 1.0000\n Mg Mg9 1.0 0.745478 0.0 0.251794 1.0000\n Mg Mg10 1.0 0.745478 0.0 0.748206 1.0000\n Mg Mg11 1.0 0.250201 0.4999999999999999 0.25007 1.0000\n Mg Mg12 1.0 0.250201 0.4999999999999999 0.74993 1.0000\n Mg Mg13 1.0 0.749799 0.4999999999999999 0.25007 1.0000\n Mg Mg14 1.0 0.749799 0.4999999999999999 0.74993 1.0000\n Mg Mg15 1.0 0.0 0.254522 0.251794 1.0000\n Mg Mg16 1.0 0.0 0.254522 0.748206 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250201 0.25007 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250201 0.74993 1.0000\n Mg Mg19 1.0 0.0 0.745478 0.251794 1.0000\n Mg Mg20 1.0 0.0 0.745478 0.748206 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749799 0.25007 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749799 0.74993 1.0000\n Mg Mg23 1.0 0.252935 0.252935 0.0 1.0000\n Mg Mg24 1.0 0.250745 0.250745 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.747065 0.252935 0.0 1.0000\n Mg Mg26 1.0 0.749255 0.250745 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.252935 0.747065 0.0 1.0000\n Mg Mg28 1.0 0.250745 0.749255 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.747065 0.747065 0.0 1.0000\n Mg Mg30 1.0 0.749255 0.749255 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.262598 0.0 1.0000\n O O2 1.0 0.0 0.256559 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.25195 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.250782 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.737402 0.0 1.0000\n O O6 1.0 0.0 0.743441 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.74805 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.749218 0.4999999999999999 1.0000\n O O9 1.0 0.249319 0.249319 0.24979499999999996 1.0000\n O O10 1.0 0.249319 0.249319 0.750205 1.0000\n O O11 1.0 0.750681 0.249319 0.24979499999999996 1.0000\n O O12 1.0 0.750681 0.249319 0.750205 1.0000\n O O13 1.0 0.249319 0.750681 0.24979499999999996 1.0000\n O O14 1.0 0.249319 0.750681 0.750205 1.0000\n O O15 1.0 0.750681 0.750681 0.24979499999999996 1.0000\n O O16 1.0 0.750681 0.750681 0.750205 1.0000\n O O17 1.0 0.0 0.0 0.259361 1.0000\n O O18 1.0 0.0 0.0 0.740639 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.251596 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.748404 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.251596 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.748404 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.250254 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.749746 1.0000\n O O25 1.0 0.262598 0.0 0.0 1.0000\n O O26 1.0 0.256559 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.737402 0.0 0.0 1.0000\n O O28 1.0 0.743441 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.25195 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.250782 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.74805 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.749218 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg30TiO32Pt\n_chemical_formula_sum \"Ca1 Mg30 Ti1 O32 Pt1\"\n_cell_length_a 8.583183\n_cell_length_b 8.583183\n_cell_length_c 8.578049\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.254522 0.0 0.251794 1.0000\n Mg Mg8 1.0 0.254522 0.0 0.748206 1.0000\n Mg Mg9 1.0 0.745478 0.0 0.251794 1.0000\n Mg Mg10 1.0 0.745478 0.0 0.748206 1.0000\n Mg Mg11 1.0 0.250201 0.4999999999999999 0.25007 1.0000\n Mg Mg12 1.0 0.250201 0.4999999999999999 0.74993 1.0000\n Mg Mg13 1.0 0.749799 0.4999999999999999 0.25007 1.0000\n Mg Mg14 1.0 0.749799 0.4999999999999999 0.74993 1.0000\n Mg Mg15 1.0 0.0 0.254522 0.251794 1.0000\n Mg Mg16 1.0 0.0 0.254522 0.748206 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.250201 0.25007 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.250201 0.74993 1.0000\n Mg Mg19 1.0 0.0 0.745478 0.251794 1.0000\n Mg Mg20 1.0 0.0 0.745478 0.748206 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.749799 0.25007 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.749799 0.74993 1.0000\n Mg Mg23 1.0 0.252935 0.252935 0.0 1.0000\n Mg Mg24 1.0 0.250745 0.250745 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.747065 0.252935 0.0 1.0000\n Mg Mg26 1.0 0.749255 0.250745 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.252935 0.747065 0.0 1.0000\n Mg Mg28 1.0 0.250745 0.749255 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.747065 0.747065 0.0 1.0000\n Mg Mg30 1.0 0.749255 0.749255 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.0 0.262598 0.0 1.0000\n O O2 1.0 0.0 0.256559 0.4999999999999999 1.0000\n O O3 1.0 0.4999999999999999 0.25195 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.250782 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.737402 0.0 1.0000\n O O6 1.0 0.0 0.743441 0.4999999999999999 1.0000\n O O7 1.0 0.4999999999999999 0.74805 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.749218 0.4999999999999999 1.0000\n O O9 1.0 0.249319 0.249319 0.24979499999999996 1.0000\n O O10 1.0 0.249319 0.249319 0.750205 1.0000\n O O11 1.0 0.750681 0.249319 0.24979499999999996 1.0000\n O O12 1.0 0.750681 0.249319 0.750205 1.0000\n O O13 1.0 0.249319 0.750681 0.24979499999999996 1.0000\n O O14 1.0 0.249319 0.750681 0.750205 1.0000\n O O15 1.0 0.750681 0.750681 0.24979499999999996 1.0000\n O O16 1.0 0.750681 0.750681 0.750205 1.0000\n O O17 1.0 0.0 0.0 0.259361 1.0000\n O O18 1.0 0.0 0.0 0.740639 1.0000\n O O19 1.0 0.4999999999999999 0.0 0.251596 1.0000\n O O20 1.0 0.4999999999999999 0.0 0.748404 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.251596 1.0000\n O O22 1.0 0.0 0.4999999999999999 0.748404 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.250254 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.749746 1.0000\n O O25 1.0 0.262598 0.0 0.0 1.0000\n O O26 1.0 0.256559 0.0 0.4999999999999999 1.0000\n O O27 1.0 0.737402 0.0 0.0 1.0000\n O O28 1.0 0.743441 0.0 0.4999999999999999 1.0000\n O O29 1.0 0.25195 0.4999999999999999 0.0 1.0000\n O O30 1.0 0.250782 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.74805 0.4999999999999999 0.0 1.0000\n O O32 1.0 0.749218 0.4999999999999999 0.4999999999999999 1.0000\n Pt Pt1 1.0 0.0 0.36999999999999994 0.7463850999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "357b3e98-7de3-4034-baeb-4bb3632f79f5", "mp_id": "mp-1213522", "action_prompt": "Insert a In atom in the line between atoms at indices 11 and 97, and the inserted atom must be 4.24 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Rb4Mo12P12O68\n_chemical_formula_sum \"Cs4 Rb4 Mo12 P12 O68\"\n_cell_length_a 9.711585\n_cell_length_b 10.998928\n_cell_length_c 16.02131593\n_cell_angle_alpha 68.56286102\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.382654 0.8199949999999999 0.510455 1.0000\n Cs Cs2 1.0 0.6173459999999997 0.180005 0.489545 1.0000\n Cs Cs3 1.0 0.882654 0.180005 0.989545 1.0000\n Cs Cs4 1.0 0.11734599999999999 0.8199949999999999 0.010455 1.0000\n Rb Rb1 1.0 0.870625 0.388359 0.210492 1.0000\n Rb Rb2 1.0 0.12937499999999993 0.6116409999999999 0.789508 1.0000\n Rb Rb3 1.0 0.3706249999999999 0.6116409999999999 0.289508 1.0000\n Rb Rb4 1.0 0.629375 0.38835900000000007 0.710492 1.0000\n Mo Mo1 1.0 0.12123299999999998 0.9531059999999998 0.24514 1.0000\n Mo Mo2 1.0 0.878767 0.04689399999999992 0.75486 1.0000\n Mo Mo3 1.0 0.621233 0.046894000000000005 0.25486 1.0000\n Mo Mo4 1.0 0.37876699999999996 0.9531059999999998 0.74514 1.0000\n Mo Mo5 1.0 0.6234839999999998 0.7536189999999999 0.060647 1.0000\n Mo Mo6 1.0 0.3765159999999999 0.24638099999999993 0.9393529999999999 1.0000\n Mo Mo7 1.0 0.123484 0.24638099999999996 0.439353 1.0000\n Mo Mo8 1.0 0.876516 0.7536189999999999 0.560647 1.0000\n Mo Mo9 1.0 0.758669 0.576725 0.400198 1.0000\n Mo Mo10 1.0 0.241331 0.42327499999999996 0.599802 1.0000\n Mo Mo11 1.0 0.258669 0.42327499999999996 0.099802 1.0000\n Mo Mo12 1.0 0.7413309999999997 0.576725 0.9001979999999999 1.0000\n P P1 1.0 0.4031629999999999 0.9559159999999998 0.122243 1.0000\n P P2 1.0 0.596837 0.044084000000000095 0.8777569999999998 1.0000\n P P3 1.0 0.9031629999999999 0.04408400000000001 0.377757 1.0000\n P P4 1.0 0.096837 0.9559159999999998 0.622243 1.0000\n P P5 1.0 0.8265399999999999 0.838429 0.200513 1.0000\n P P6 1.0 0.17346 0.161571 0.799487 1.0000\n P P7 1.0 0.32654 0.16157099999999996 0.299487 1.0000\n P P8 1.0 0.67346 0.838429 0.700513 1.0000\n P P9 1.0 0.595748 0.331767 0.068183 1.0000\n P P10 1.0 0.4042519999999999 0.6682329999999999 0.9318169999999998 1.0000\n P P11 1.0 0.095748 0.6682329999999999 0.431817 1.0000\n P P12 1.0 0.9042519999999997 0.331767 0.568183 1.0000\n O O1 1.0 0.444333 0.7322339999999999 0.001078 1.0000\n O O2 1.0 0.5556669999999999 0.2677659999999999 0.998922 1.0000\n O O3 1.0 0.944333 0.267766 0.4989219999999998 1.0000\n O O4 1.0 0.055667 0.7322339999999999 0.501078 1.0000\n O O5 1.0 0.576864 0.9031549999999998 0.338775 1.0000\n O O6 1.0 0.423136 0.09684500000000011 0.6612249999999997 1.0000\n O O7 1.0 0.076864 0.096845 0.161225 1.0000\n O O8 1.0 0.9231359999999998 0.9031549999999998 0.838775 1.0000\n O O9 1.0 0.9755389999999999 0.9567539999999999 0.3346 1.0000\n O O10 1.0 0.024460999999999993 0.04324600000000002 0.6654 1.0000\n O O11 1.0 0.47553899999999993 0.043246 0.1654 1.0000\n O O12 1.0 0.524461 0.9567539999999999 0.8346 1.0000\n O O13 1.0 0.706982 0.439586 0.023731 1.0000\n O O14 1.0 0.293018 0.560414 0.976269 1.0000\n O O15 1.0 0.20698199999999997 0.5604140000000001 0.476269 1.0000\n O O16 1.0 0.793018 0.439586 0.523731 1.0000\n O O17 1.0 0.585326 0.594783 0.419984 1.0000\n O O18 1.0 0.414674 0.4052169999999999 0.580016 1.0000\n O O19 1.0 0.085326 0.4052169999999999 0.080016 1.0000\n O O20 1.0 0.914674 0.594783 0.919984 1.0000\n O O21 1.0 0.271111 0.893213 0.177676 1.0000\n O O22 1.0 0.7288889999999999 0.10678699999999994 0.822324 1.0000\n O O23 1.0 0.771111 0.10678699999999994 0.32232399999999994 1.0000\n O O24 1.0 0.22888899999999998 0.893213 0.677676 1.0000\n O O25 1.0 0.494171 0.8362429999999997 0.129724 1.0000\n O O26 1.0 0.505829 0.16375699999999999 0.870276 1.0000\n O O27 1.0 0.9941709999999999 0.16375699999999999 0.370276 1.0000\n O O28 1.0 0.005829 0.8362429999999997 0.629724 1.0000\n O O29 1.0 0.616922 0.604886 0.14889499999999997 1.0000\n O O30 1.0 0.383078 0.39511399999999997 0.851105 1.0000\n O O31 1.0 0.116922 0.3951140000000001 0.351105 1.0000\n O O32 1.0 0.8830779999999998 0.604886 0.648895 1.0000\n O O33 1.0 0.971866 0.6080959999999997 0.402213 1.0000\n O O34 1.0 0.028133999999999992 0.3919039999999999 0.597787 1.0000\n O O35 1.0 0.47186599999999995 0.3919039999999999 0.097787 1.0000\n O O36 1.0 0.528134 0.6080959999999997 0.902213 1.0000\n O O37 1.0 0.9858379999999998 0.8417739999999999 0.201359 1.0000\n O O38 1.0 0.014161999999999998 0.15822599999999995 0.798641 1.0000\n O O39 1.0 0.48583799999999994 0.158226 0.298641 1.0000\n O O40 1.0 0.514162 0.8417739999999999 0.701359 1.0000\n O O41 1.0 0.76583 0.972127 0.191748 1.0000\n O O42 1.0 0.23417 0.027873000000000068 0.8082519999999999 1.0000\n O O43 1.0 0.26582999999999996 0.027872999999999985 0.308252 1.0000\n O O44 1.0 0.7341699999999998 0.972127 0.691748 1.0000\n O O45 1.0 0.766118 0.7308529999999998 0.283997 1.0000\n O O46 1.0 0.233882 0.269147 0.716003 1.0000\n O O47 1.0 0.266118 0.26914699999999997 0.21600299999999997 1.0000\n O O48 1.0 0.733882 0.7308529999999998 0.783997 1.0000\n O O49 1.0 0.7914279999999998 0.8099889999999998 0.114582 1.0000\n O O50 1.0 0.208572 0.190011 0.8854179999999999 1.0000\n O O51 1.0 0.291428 0.19001099999999999 0.385418 1.0000\n O O52 1.0 0.708572 0.8099889999999998 0.614582 1.0000\n O O53 1.0 0.671794 0.23165899999999995 0.147948 1.0000\n O O54 1.0 0.328206 0.768341 0.852052 1.0000\n O O55 1.0 0.171794 0.768341 0.352052 1.0000\n O O56 1.0 0.828206 0.23165899999999995 0.647948 1.0000\n O O57 1.0 0.862578 0.9620489999999999 0.474004 1.0000\n O O58 1.0 0.137422 0.037950999999999936 0.525996 1.0000\n O O59 1.0 0.362578 0.03795099999999999 0.025996 1.0000\n O O60 1.0 0.6374219999999999 0.962049 0.974004 1.0000\n O O61 1.0 0.783928 0.713917 0.478743 1.0000\n O O62 1.0 0.216072 0.2860829999999998 0.521257 1.0000\n O O63 1.0 0.283928 0.2860829999999999 0.021257 1.0000\n O O64 1.0 0.716072 0.713917 0.978743 1.0000\n O O65 1.0 0.756811 0.460085 0.350512 1.0000\n O O66 1.0 0.243189 0.539915 0.649488 1.0000\n O O67 1.0 0.256811 0.5399149999999999 0.149488 1.0000\n O O68 1.0 0.7431889999999998 0.4600849999999995 0.850512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Rb4Mo12P12O68In\n_chemical_formula_sum \"Cs4 Rb4 Mo12 P12 O68 In1\"\n_cell_length_a 9.711585\n_cell_length_b 10.998928\n_cell_length_c 16.02131593\n_cell_angle_alpha 68.56286102\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.382654 0.8199949999999999 0.510455 1.0000\n Cs Cs2 1.0 0.6173459999999997 0.180005 0.489545 1.0000\n Cs Cs3 1.0 0.882654 0.180005 0.989545 1.0000\n Cs Cs4 1.0 0.11734599999999999 0.8199949999999999 0.010455 1.0000\n Rb Rb1 1.0 0.870625 0.388359 0.210492 1.0000\n Rb Rb2 1.0 0.12937499999999993 0.6116409999999999 0.789508 1.0000\n Rb Rb3 1.0 0.3706249999999999 0.6116409999999999 0.289508 1.0000\n Rb Rb4 1.0 0.629375 0.38835900000000007 0.710492 1.0000\n Mo Mo1 1.0 0.12123299999999998 0.9531059999999998 0.24514 1.0000\n Mo Mo2 1.0 0.878767 0.04689399999999992 0.75486 1.0000\n Mo Mo3 1.0 0.621233 0.046894000000000005 0.25486 1.0000\n Mo Mo4 1.0 0.37876699999999996 0.9531059999999998 0.74514 1.0000\n Mo Mo5 1.0 0.6234839999999998 0.7536189999999999 0.060647 1.0000\n Mo Mo6 1.0 0.3765159999999999 0.24638099999999993 0.9393529999999999 1.0000\n Mo Mo7 1.0 0.123484 0.24638099999999996 0.439353 1.0000\n Mo Mo8 1.0 0.876516 0.7536189999999999 0.560647 1.0000\n Mo Mo9 1.0 0.758669 0.576725 0.400198 1.0000\n Mo Mo10 1.0 0.241331 0.42327499999999996 0.599802 1.0000\n Mo Mo11 1.0 0.258669 0.42327499999999996 0.099802 1.0000\n Mo Mo12 1.0 0.7413309999999997 0.576725 0.9001979999999999 1.0000\n P P1 1.0 0.4031629999999999 0.9559159999999998 0.122243 1.0000\n P P2 1.0 0.596837 0.044084000000000095 0.8777569999999998 1.0000\n P P3 1.0 0.9031629999999999 0.04408400000000001 0.377757 1.0000\n P P4 1.0 0.096837 0.9559159999999998 0.622243 1.0000\n P P5 1.0 0.8265399999999999 0.838429 0.200513 1.0000\n P P6 1.0 0.17346 0.161571 0.799487 1.0000\n P P7 1.0 0.32654 0.16157099999999996 0.299487 1.0000\n P P8 1.0 0.67346 0.838429 0.700513 1.0000\n P P9 1.0 0.595748 0.331767 0.068183 1.0000\n P P10 1.0 0.4042519999999999 0.6682329999999999 0.9318169999999998 1.0000\n P P11 1.0 0.095748 0.6682329999999999 0.431817 1.0000\n P P12 1.0 0.9042519999999997 0.331767 0.568183 1.0000\n O O1 1.0 0.444333 0.7322339999999999 0.001078 1.0000\n O O2 1.0 0.5556669999999999 0.2677659999999999 0.998922 1.0000\n O O3 1.0 0.944333 0.267766 0.4989219999999998 1.0000\n O O4 1.0 0.055667 0.7322339999999999 0.501078 1.0000\n O O5 1.0 0.576864 0.9031549999999998 0.338775 1.0000\n O O6 1.0 0.423136 0.09684500000000011 0.6612249999999997 1.0000\n O O7 1.0 0.076864 0.096845 0.161225 1.0000\n O O8 1.0 0.9231359999999998 0.9031549999999998 0.838775 1.0000\n O O9 1.0 0.9755389999999999 0.9567539999999999 0.3346 1.0000\n O O10 1.0 0.024460999999999993 0.04324600000000002 0.6654 1.0000\n O O11 1.0 0.47553899999999993 0.043246 0.1654 1.0000\n O O12 1.0 0.524461 0.9567539999999999 0.8346 1.0000\n O O13 1.0 0.706982 0.439586 0.023731 1.0000\n O O14 1.0 0.293018 0.560414 0.976269 1.0000\n O O15 1.0 0.20698199999999997 0.5604140000000001 0.476269 1.0000\n O O16 1.0 0.793018 0.439586 0.523731 1.0000\n O O17 1.0 0.585326 0.594783 0.419984 1.0000\n O O18 1.0 0.414674 0.4052169999999999 0.580016 1.0000\n O O19 1.0 0.085326 0.4052169999999999 0.080016 1.0000\n O O20 1.0 0.914674 0.594783 0.919984 1.0000\n O O21 1.0 0.271111 0.893213 0.177676 1.0000\n O O22 1.0 0.7288889999999999 0.10678699999999994 0.822324 1.0000\n O O23 1.0 0.771111 0.10678699999999994 0.32232399999999994 1.0000\n O O24 1.0 0.22888899999999998 0.893213 0.677676 1.0000\n O O25 1.0 0.494171 0.8362429999999997 0.129724 1.0000\n O O26 1.0 0.505829 0.16375699999999999 0.870276 1.0000\n O O27 1.0 0.9941709999999999 0.16375699999999999 0.370276 1.0000\n O O28 1.0 0.005829 0.8362429999999997 0.629724 1.0000\n O O29 1.0 0.616922 0.604886 0.14889499999999997 1.0000\n O O30 1.0 0.383078 0.39511399999999997 0.851105 1.0000\n O O31 1.0 0.116922 0.3951140000000001 0.351105 1.0000\n O O32 1.0 0.8830779999999998 0.604886 0.648895 1.0000\n O O33 1.0 0.971866 0.6080959999999997 0.402213 1.0000\n O O34 1.0 0.028133999999999992 0.3919039999999999 0.597787 1.0000\n O O35 1.0 0.47186599999999995 0.3919039999999999 0.097787 1.0000\n O O36 1.0 0.528134 0.6080959999999997 0.902213 1.0000\n O O37 1.0 0.9858379999999998 0.8417739999999999 0.201359 1.0000\n O O38 1.0 0.014161999999999998 0.15822599999999995 0.798641 1.0000\n O O39 1.0 0.48583799999999994 0.158226 0.298641 1.0000\n O O40 1.0 0.514162 0.8417739999999999 0.701359 1.0000\n O O41 1.0 0.76583 0.972127 0.191748 1.0000\n O O42 1.0 0.23417 0.027873000000000068 0.8082519999999999 1.0000\n O O43 1.0 0.26582999999999996 0.027872999999999985 0.308252 1.0000\n O O44 1.0 0.7341699999999998 0.972127 0.691748 1.0000\n O O45 1.0 0.766118 0.7308529999999998 0.283997 1.0000\n O O46 1.0 0.233882 0.269147 0.716003 1.0000\n O O47 1.0 0.266118 0.26914699999999997 0.21600299999999997 1.0000\n O O48 1.0 0.733882 0.7308529999999998 0.783997 1.0000\n O O49 1.0 0.7914279999999998 0.8099889999999998 0.114582 1.0000\n O O50 1.0 0.208572 0.190011 0.8854179999999999 1.0000\n O O51 1.0 0.291428 0.19001099999999999 0.385418 1.0000\n O O52 1.0 0.708572 0.8099889999999998 0.614582 1.0000\n O O53 1.0 0.671794 0.23165899999999995 0.147948 1.0000\n O O54 1.0 0.328206 0.768341 0.852052 1.0000\n O O55 1.0 0.171794 0.768341 0.352052 1.0000\n O O56 1.0 0.828206 0.23165899999999995 0.647948 1.0000\n O O57 1.0 0.862578 0.9620489999999999 0.474004 1.0000\n O O58 1.0 0.137422 0.037950999999999936 0.525996 1.0000\n O O59 1.0 0.362578 0.03795099999999999 0.025996 1.0000\n O O60 1.0 0.6374219999999999 0.962049 0.974004 1.0000\n O O61 1.0 0.783928 0.713917 0.478743 1.0000\n O O62 1.0 0.216072 0.2860829999999998 0.521257 1.0000\n O O63 1.0 0.283928 0.2860829999999999 0.021257 1.0000\n O O64 1.0 0.716072 0.713917 0.978743 1.0000\n O O65 1.0 0.756811 0.460085 0.350512 1.0000\n O O66 1.0 0.243189 0.539915 0.649488 1.0000\n O O67 1.0 0.256811 0.5399149999999999 0.149488 1.0000\n O O68 1.0 0.7431889999999998 0.4600849999999995 0.850512 1.0000\n In In1 1.0 0.27342289399999997 0.632056593 0.6708183959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d014e9bc-33f7-489d-8433-93e0ff781f2c", "mp_id": "mp-25954", "action_prompt": "Insert a Cl atom in the line between atoms at indices 9 and 20, and the inserted atom must be 1.88 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6P6O24\n_chemical_formula_sum \"Co6 P6 O24\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6P6O24Cl\n_chemical_formula_sum \"Co6 P6 O24 Cl1\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n Cl Cl1 1.0 0.22354495400000007 0.566180974 0.45922373999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "394db9e4-9baa-4fae-ac87-4dee08543615", "mp_id": "mp-15203", "action_prompt": "Insert a Nh atom in the line between atoms at indices 74 and 7, and the inserted atom must be 8.34 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Ca24W8N32O6Nh\n_chemical_formula_sum \"Li12 Ca24 W8 N32 O6 Nh1\"\n_cell_length_a 11.40762068\n_cell_length_b 11.407620390000002\n_cell_length_c 11.407621\n_cell_angle_alpha 109.47121994000001\n_cell_angle_beta 109.47121942999999\n_cell_angle_gamma 109.47122235000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2500009999999999 0.273974 0.023974 1.0000\n Li Li2 1.0 0.24999999999999994 0.976026 0.726027 1.0000\n Li Li3 1.0 0.7739739999999999 0.7499999999999999 0.523973 1.0000\n Li Li4 1.0 0.523974 0.7739740000000003 0.7500000000000002 1.0000\n Li Li5 1.0 0.726026 0.249999 0.976026 1.0000\n Li Li6 1.0 0.976026 0.726026 0.25 1.0000\n Li Li7 1.0 0.7499989999999999 0.22602599999999995 0.476026 1.0000\n Li Li8 1.0 0.2260270000000001 0.47602600000000006 0.7500000000000002 1.0000\n Li Li9 1.0 0.273973 0.023973999999999992 0.25 1.0000\n Li Li10 1.0 0.023973999999999964 0.249999 0.273974 1.0000\n Li Li11 1.0 0.476026 0.7499999999999999 0.226026 1.0000\n Li Li12 1.0 0.7500000000000001 0.5239740000000002 0.7739740000000002 1.0000\n Ca Ca1 1.0 0.5933700000000001 0.5374810000000001 0.208055 1.0000\n Ca Ca2 1.0 0.9625179999999999 0.555889 0.670573 1.0000\n Ca Ca3 1.0 0.2919439999999999 0.8294259999999999 0.385315 1.0000\n Ca Ca4 1.0 0.9066300000000002 0.11468600000000002 0.9441120000000001 1.0000\n Ca Ca5 1.0 0.11468499999999995 0.944112 0.906631 1.0000\n Ca Ca6 1.0 0.9441120000000001 0.9066300000000002 0.114686 1.0000\n Ca Ca7 1.0 0.09336999999999993 0.708056 0.037481 1.0000\n Ca Ca8 1.0 0.17057399999999998 0.05588900000000008 0.46251900000000007 1.0000\n Ca Ca9 1.0 0.3294269999999998 0.7919449999999999 0.885314 1.0000\n Ca Ca10 1.0 0.44411199999999995 0.614686 0.40663 1.0000\n Ca Ca11 1.0 0.614685 0.40662999999999994 0.444112 1.0000\n Ca Ca12 1.0 0.037482000000000085 0.09337000000000004 0.7080550000000001 1.0000\n Ca Ca13 1.0 0.05588800000000001 0.462519 0.170573 1.0000\n Ca Ca14 1.0 0.8853150000000001 0.3294260000000001 0.791945 1.0000\n Ca Ca15 1.0 0.7080549999999998 0.037481 0.09337 1.0000\n Ca Ca16 1.0 0.462519 0.17057399999999998 0.055889 1.0000\n Ca Ca17 1.0 0.7919439999999999 0.885314 0.329426 1.0000\n Ca Ca18 1.0 0.670574 0.962519 0.555889 1.0000\n Ca Ca19 1.0 0.8294259999999998 0.385314 0.291945 1.0000\n Ca Ca20 1.0 0.385314 0.29194499999999995 0.8294260000000002 1.0000\n Ca Ca21 1.0 0.537482 0.20805599999999994 0.59337 1.0000\n Ca Ca22 1.0 0.20805499999999996 0.59337 0.5374820000000001 1.0000\n Ca Ca23 1.0 0.5558879999999998 0.6705729999999998 0.962519 1.0000\n Ca Ca24 1.0 0.40663 0.44411100000000003 0.6146850000000001 1.0000\n W W1 1.0 0.27560100000000004 0.275601 0.275601 1.0000\n W W2 1.0 0.7243989999999999 0.4999999999999999 0.0 1.0000\n W W3 1.0 0.49999999999999983 0.0 0.724399 1.0000\n W W4 1.0 0.0 0.724399 0.49999999999999994 1.0000\n W W5 1.0 0.49999999999999983 2.0645311050333718e-17 0.22439900000000002 1.0000\n W W6 1.0 0.0 0.22439899999999996 0.49999999999999994 1.0000\n W W7 1.0 0.22439899999999996 0.4999999999999999 0.0 1.0000\n W W8 1.0 0.775601 0.7756009999999999 0.775601 1.0000\n N N1 1.0 0.10922200000000001 0.10922300000000003 0.10922200000000001 1.0000\n N N2 1.0 0.8907779999999997 0.4999999999999999 0.0 1.0000\n N N3 1.0 0.49999999999999983 8.258124420133487e-17 0.8907770000000002 1.0000\n N N4 1.0 0.9999999999999999 0.8907779999999998 0.49999999999999994 1.0000\n N N5 1.0 0.4999999999999999 4.1290622100667437e-17 0.3907780000000001 1.0000\n N N6 1.0 0.0 0.390777 0.49999999999999994 1.0000\n N N7 1.0 0.39077799999999985 0.4999999999999999 0.0 1.0000\n N N8 1.0 0.609222 0.609223 0.609222 1.0000\n N N9 1.0 0.41858899999999993 0.366743 0.234078 1.0000\n N N10 1.0 0.13325700000000001 0.551846 0.8673360000000001 1.0000\n N N11 1.0 0.2659210000000001 0.632665 0.18451 1.0000\n N N12 1.0 0.08141000000000002 0.3154890000000001 0.948154 1.0000\n N N13 1.0 0.31548899999999996 0.948154 0.08141100000000001 1.0000\n N N14 1.0 0.9481539999999999 0.08141099999999996 0.315489 1.0000\n N N15 1.0 0.918589 0.7340779999999999 0.866743 1.0000\n N N16 1.0 0.36733500000000024 0.051846 0.633257 1.0000\n N N17 1.0 0.132665 0.765922 0.684511 1.0000\n N N18 1.0 0.4481539999999999 0.815489 0.5814100000000001 1.0000\n N N19 1.0 0.81549 0.581411 0.448154 1.0000\n N N20 1.0 0.8667429999999998 0.918589 0.7340780000000001 1.0000\n N N21 1.0 0.05184600000000002 0.633257 0.367335 1.0000\n N N22 1.0 0.6845109999999999 0.132665 0.765922 1.0000\n N N23 1.0 0.734078 0.8667429999999999 0.918589 1.0000\n N N24 1.0 0.633256 0.367335 0.051845 1.0000\n N N25 1.0 0.765921 0.684511 0.13266500000000003 1.0000\n N N26 1.0 0.8673359999999998 0.1332569999999999 0.551846 1.0000\n N N27 1.0 0.6326649999999999 0.184511 0.265922 1.0000\n N N28 1.0 0.18451099999999995 0.265922 0.632665 1.0000\n N N29 1.0 0.366743 0.234078 0.418589 1.0000\n N N30 1.0 0.23407899999999995 0.418589 0.366743 1.0000\n N N31 1.0 0.5518459999999998 0.8673349999999999 0.133257 1.0000\n N N32 1.0 0.581411 0.448154 0.81549 1.0000\n O O1 1.0 0.125 0.875 0.25 1.0000\n O O2 1.0 0.625 0.7499999999999999 0.3750000000000001 1.0000\n O O3 1.0 0.8749999999999999 0.249999 0.125 1.0000\n O O4 1.0 0.24999999999999994 0.12500000000000003 0.875 1.0000\n O O5 1.0 0.75 0.37499999999999994 0.625 1.0000\n O O6 1.0 0.37500000000000006 0.6250000000000001 0.7500000000000002 1.0000\n Nh Nh1 1.0 0.2934715329999999 0.5570269629999999 0.6223341990000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "973137bd-fd0b-4735-8b9a-b8684cd6ccf5", "mp_id": "mp-1238897", "action_prompt": "Insert a Ts atom in the line between atoms at indices 20 and 15, and the inserted atom must be 6.38 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cr4Ag4S16Ts\n_chemical_formula_sum \"Ti4 Cr4 Ag4 S16 Ts1\"\n_cell_length_a 6.475615\n_cell_length_b 7.69109295\n_cell_length_c 12.85135469\n_cell_angle_alpha 98.47946294\n_cell_angle_beta 95.52817443\n_cell_angle_gamma 89.94978949999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.85132 0.29611400000000027 0.7120620000000002 1.0000\n Ti Ti2 1.0 0.152389 0.7112410000000003 0.292622 1.0000\n Ti Ti3 1.0 0.22238600000000006 0.9014250000000001 0.0017310000000000003 1.0000\n Ti Ti4 1.0 0.635017 0.4387110000000002 0.282765 1.0000\n Cr Cr1 1.0 0.7567840000000001 0.10990800000000013 0.9978630000000003 1.0000\n Cr Cr2 1.0 0.35866500000000007 0.5547580000000001 0.7167180000000002 1.0000\n Cr Cr3 1.0 0.61365 0.9443080000000003 0.280713 1.0000\n Cr Cr4 1.0 0.3662660000000001 0.05020799999999999 0.713396 1.0000\n Ag Ag1 1.0 0.895789 0.8024900000000004 0.697158 1.0000\n Ag Ag2 1.0 0.12230200000000002 0.19110300000000008 0.300526 1.0000\n Ag Ag3 1.0 0.745432 0.625836 0.995548 1.0000\n Ag Ag4 1.0 0.2515609999999999 0.374123 0.99819 1.0000\n S S1 1.0 0.875529 0.3240430000000002 0.889228 1.0000\n S S2 1.0 0.141801 0.6803080000000004 0.11554000000000003 1.0000\n S S3 1.0 0.907805 0.8660950000000003 0.898795 1.0000\n S S4 1.0 0.08676600000000002 0.142974 0.09948100000000003 1.0000\n S S5 1.0 0.76675 0.21127 0.35875300000000004 1.0000\n S S6 1.0 0.24989100000000003 0.7818970000000003 0.640901 1.0000\n S S7 1.0 0.807447 0.712884 0.339467 1.0000\n S S8 1.0 0.19133800000000004 0.28970700000000016 0.658355 1.0000\n S S9 1.0 0.6708780000000001 0.04553900000000001 0.639423 1.0000\n S S10 1.0 0.328528 0.9541920000000004 0.37672900000000004 1.0000\n S S11 1.0 0.672181 0.5277680000000001 0.6542170000000003 1.0000\n S S12 1.0 0.320613 0.478375 0.3553220000000001 1.0000\n S S13 1.0 0.594641 0.922699 0.100916 1.0000\n S S14 1.0 0.42110000000000014 0.07102100000000006 0.8914370000000003 1.0000\n S S15 1.0 0.6252890000000001 0.374668 0.10498000000000002 1.0000\n S S16 1.0 0.367883 0.616334 0.8871660000000001 1.0000\n Ts Ts1 1.0 0.18781737599999998 0.126117745 0.19289096600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6fb1333f-1917-4b5e-b974-b45a3b8e300b", "mp_id": "mp-1182197", "action_prompt": "Insert a Fm atom in the line between atoms at indices 5 and 17, and the inserted atom must be 3.13 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mn4O12\n_chemical_formula_sum \"Nd4 Mn4 O12\"\n_cell_length_a 14.392943\n_cell_length_b 14.078227\n_cell_length_c 19.90936595\n_cell_angle_alpha 87.88079187\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.517957 0.444517 0.7465919999999999 1.0000\n Nd Nd2 1.0 0.482043 0.555483 0.253408 1.0000\n Nd Nd3 1.0 0.017957 0.055483 0.253408 1.0000\n Nd Nd4 1.0 0.9820429999999998 0.944517 0.7465919999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999994 7.886099752654625e-18 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.03893299999999999 0.173863 0.210243 1.0000\n O O2 1.0 0.72511 0.299288 0.044134 1.0000\n O O3 1.0 0.461067 0.673863 0.210243 1.0000\n O O4 1.0 0.356848 0.254213 0.51709 1.0000\n O O5 1.0 0.961067 0.8261370000000002 0.789757 1.0000\n O O6 1.0 0.143152 0.754213 0.51709 1.0000\n O O7 1.0 0.77489 0.799288 0.044134 1.0000\n O O8 1.0 0.27489 0.700712 0.955866 1.0000\n O O9 1.0 0.6431519999999998 0.745787 0.48290999999999995 1.0000\n O O10 1.0 0.538933 0.326137 0.789757 1.0000\n O O11 1.0 0.22511 0.200712 0.955866 1.0000\n O O12 1.0 0.856848 0.245787 0.48290999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mn4O12Fm\n_chemical_formula_sum \"Nd4 Mn4 O12 Fm1\"\n_cell_length_a 14.392943\n_cell_length_b 14.078227\n_cell_length_c 19.90936595\n_cell_angle_alpha 87.88079187\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.517957 0.444517 0.7465919999999999 1.0000\n Nd Nd2 1.0 0.482043 0.555483 0.253408 1.0000\n Nd Nd3 1.0 0.017957 0.055483 0.253408 1.0000\n Nd Nd4 1.0 0.9820429999999998 0.944517 0.7465919999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999994 7.886099752654625e-18 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.03893299999999999 0.173863 0.210243 1.0000\n O O2 1.0 0.72511 0.299288 0.044134 1.0000\n O O3 1.0 0.461067 0.673863 0.210243 1.0000\n O O4 1.0 0.356848 0.254213 0.51709 1.0000\n O O5 1.0 0.961067 0.8261370000000002 0.789757 1.0000\n O O6 1.0 0.143152 0.754213 0.51709 1.0000\n O O7 1.0 0.77489 0.799288 0.044134 1.0000\n O O8 1.0 0.27489 0.700712 0.955866 1.0000\n O O9 1.0 0.6431519999999998 0.745787 0.48290999999999995 1.0000\n O O10 1.0 0.538933 0.326137 0.789757 1.0000\n O O11 1.0 0.22511 0.200712 0.955866 1.0000\n O O12 1.0 0.856848 0.245787 0.48290999999999995 1.0000\n Fm Fm1 1.0 0.5073583369999999 0.06163989300000001 0.149264073 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b740204-0967-4767-b301-2e07098443b3", "mp_id": "mp-2240397", "action_prompt": "Insert a He atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.46 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCd2Bi2O6\n_chemical_formula_sum \"Mg1 Cd2 Bi2 O6\"\n_cell_length_a 5.56458951\n_cell_length_b 7.0200275\n_cell_length_c 5.771075549999999\n_cell_angle_alpha 63.13246041999998\n_cell_angle_beta 117.61251132\n_cell_angle_gamma 114.96516471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35442290000000004 0.27169800000000016 0.26333399 1.0000\n Cd Cd1 1.0 0.69541334 0.4098481900000001 0.89785696 1.0000\n Cd Cd2 1.0 0.46226031 0.85399351 0.021044780000000003 1.0000\n Bi Bi1 1.0 0.88365021 0.050578399999999975 0.64708386 1.0000\n Bi Bi2 1.0 0.10231103000000005 0.6254012700000002 0.46597177 1.0000\n O O1 1.0 0.020105820000000066 0.7186377300000001 0.73008892 1.0000\n O O2 1.0 0.5855656 0.1677139 0.68571581 1.0000\n O O3 1.0 0.22398651000000003 0.33695303 0.83690227 1.0000\n O O4 1.0 0.65476709 0.57640209 0.19490452 1.0000\n O O5 1.0 0.4544900100000002 0.9817626600000003 0.3082175300000001 1.0000\n O O6 1.0 0.02135917 0.28826021 0.30304659 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCd2Bi2O6He\n_chemical_formula_sum \"Mg1 Cd2 Bi2 O6 He1\"\n_cell_length_a 5.56458951\n_cell_length_b 7.0200275\n_cell_length_c 5.771075549999999\n_cell_angle_alpha 63.13246041999998\n_cell_angle_beta 117.61251132\n_cell_angle_gamma 114.96516471\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35442290000000004 0.27169800000000016 0.26333399 1.0000\n Cd Cd1 1.0 0.69541334 0.4098481900000001 0.89785696 1.0000\n Cd Cd2 1.0 0.46226031 0.85399351 0.021044780000000003 1.0000\n Bi Bi1 1.0 0.88365021 0.050578399999999975 0.64708386 1.0000\n Bi Bi2 1.0 0.10231103000000005 0.6254012700000002 0.46597177 1.0000\n O O1 1.0 0.020105820000000066 0.7186377300000001 0.73008892 1.0000\n O O2 1.0 0.5855656 0.1677139 0.68571581 1.0000\n O O3 1.0 0.22398651000000003 0.33695303 0.83690227 1.0000\n O O4 1.0 0.65476709 0.57640209 0.19490452 1.0000\n O O5 1.0 0.4544900100000002 0.9817626600000003 0.3082175300000001 1.0000\n O O6 1.0 0.02135917 0.28826021 0.30304659 1.0000\n He He1 1.0 0.3989597503300001 0.5121860456300001 0.16326854627 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1aa95577-3d5f-41ea-9382-5adafe8def49", "mp_id": "mp-38090", "action_prompt": "Insert a Cn atom in the line between atoms at indices 14 and 35, and the inserted atom must be 1.49 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe12Cu6O24\n_chemical_formula_sum \"Fe12 Cu6 O24\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe12Cu6O24Cn\n_chemical_formula_sum \"Fe12 Cu6 O24 Cn1\"\n_cell_length_a 6.05186412\n_cell_length_b 6.05186412\n_cell_length_c 14.709387490000001\n_cell_angle_alpha 87.92009041\n_cell_angle_beta 87.92009041\n_cell_angle_gamma 59.09715076999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.002527999999999976 0.002527999999999971 0.9999710000000004 1.0000\n Fe Fe2 1.0 0.33877500000000005 0.8399199999999998 0.791453 1.0000\n Fe Fe3 1.0 0.8399199999999999 0.33877499999999994 0.791453 1.0000\n Fe Fe4 1.0 0.6670449999999998 0.667045 0.9546220000000003 1.0000\n Fe Fe5 1.0 0.6573770000000001 0.6573769999999999 0.5788370000000004 1.0000\n Fe Fe6 1.0 0.666114 0.16685799999999998 0.459113 1.0000\n Fe Fe7 1.0 0.1668579999999999 0.666114 0.459113 1.0000\n Fe Fe8 1.0 0.9870780000000001 0.987078 0.2479010000000001 1.0000\n Fe Fe9 1.0 0.34522699999999995 0.345227 0.672221 1.0000\n Fe Fe10 1.0 0.0002920000000000795 0.4909459999999999 0.125194 1.0000\n Fe Fe11 1.0 0.49094599999999994 0.000292 0.125194 1.0000\n Fe Fe12 1.0 0.675071 0.675071 0.33613 1.0000\n Cu Cu1 1.0 0.332011 0.3320109999999999 0.915696 1.0000\n Cu Cu2 1.0 0.8352680000000001 0.8352679999999998 0.790444 1.0000\n Cu Cu3 1.0 0.002369000000000001 0.002368999999999998 0.625856 1.0000\n Cu Cu4 1.0 0.166654 0.16665399999999997 0.458736 1.0000\n Cu Cu5 1.0 0.33035899999999996 0.330359 0.292244 1.0000\n Cu Cu6 1.0 0.495705 0.495705 0.125886 1.0000\n O O1 1.0 0.517386 0.517386 0.871507 1.0000\n O O2 1.0 0.5132350000000001 0.9732349999999999 0.870355 1.0000\n O O3 1.0 0.663226 0.6632259999999999 0.709578 1.0000\n O O4 1.0 0.973235 0.513235 0.870355 1.0000\n O O5 1.0 0.697051 0.164549 0.711854 1.0000\n O O6 1.0 0.829212 0.8292119999999998 0.530721 1.0000\n O O7 1.0 0.16454900000000003 0.697051 0.711854 1.0000\n O O8 1.0 0.006950999999999991 0.006950999999999991 0.870256 1.0000\n O O9 1.0 0.845642 0.30381299999999994 0.5383190000000001 1.0000\n O O10 1.0 0.987347 0.987347 0.378302 1.0000\n O O11 1.0 0.303813 0.8456419999999999 0.5383190000000001 1.0000\n O O12 1.0 0.17256800000000005 0.17256799999999997 0.7175160000000002 1.0000\n O O13 1.0 0.027505999999999982 0.488522 0.3784040000000002 1.0000\n O O14 1.0 0.15795199999999998 0.157952 0.19826900000000008 1.0000\n O O15 1.0 0.48852199999999985 0.027505999999999996 0.3784040000000002 1.0000\n O O16 1.0 0.3467559999999999 0.346756 0.540102 1.0000\n O O17 1.0 0.165446 0.637315 0.20665800000000006 1.0000\n O O18 1.0 0.33038200000000006 0.33038199999999995 0.052089 1.0000\n O O19 1.0 0.637315 0.165446 0.20665800000000006 1.0000\n O O20 1.0 0.5044149999999998 0.5044149999999998 0.3862570000000001 1.0000\n O O21 1.0 0.353114 0.8256859999999998 0.043392 1.0000\n O O22 1.0 0.667285 0.6672849999999999 0.20350500000000007 1.0000\n O O23 1.0 0.8256859999999999 0.353114 0.043392 1.0000\n O O24 1.0 0.8217950000000002 0.8217949999999998 0.043869 1.0000\n Cn Cn1 1.0 0.05681915800000002 0.05681915799999999 0.530610678 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee58fc50-ac01-478f-8047-94a9a28057bf", "mp_id": "mp-758717", "action_prompt": "Insert a Og atom in the line between atoms at indices 8 and 30, and the inserted atom must be 5.32 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Co4C8O24\n_chemical_formula_sum \"Li2 Co4 C8 O24\"\n_cell_length_a 9.550868\n_cell_length_b 7.455839\n_cell_length_c 8.43336493\n_cell_angle_alpha 70.41666927999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913141 0.252547 0.108621 1.0000\n Li Li2 1.0 0.413141 0.747453 0.8913789999999997 1.0000\n Co Co1 1.0 0.134641 0.825171 0.677124 1.0000\n Co Co2 1.0 0.634641 0.17482900000000007 0.3228759999999999 1.0000\n Co Co3 1.0 0.353642 0.289586 0.1824979999999999 1.0000\n Co Co4 1.0 0.853642 0.7104140000000007 0.817502 1.0000\n C C1 1.0 0.9735730000000001 0.5080880000000001 0.6179139999999996 1.0000\n C C2 1.0 0.500887 0.9932790000000004 0.101263 1.0000\n C C3 1.0 0.399714 0.9947469999999999 0.517847 1.0000\n C C4 1.0 0.8997140000000001 0.005253000000000058 0.48215299999999983 1.0000\n C C5 1.0 0.12005499999999998 0.5198530000000002 0.9961009999999997 1.0000\n C C6 1.0 0.620055 0.4801470000000001 0.003898999999999999 1.0000\n C C7 1.0 0.473573 0.4919120000000003 0.3820859999999998 1.0000\n C C8 1.0 0.000887 0.006721000000000019 0.898737 1.0000\n O O1 1.0 0.084696 0.6109180000000001 0.6172819999999997 1.0000\n O O2 1.0 0.8589199999999999 0.5273010000000002 0.6923029999999997 1.0000\n O O3 1.0 0.478901 0.6139720000000006 0.454941 1.0000\n O O4 1.0 0.399924 0.12044300000000004 0.06504499999999996 1.0000\n O O5 1.0 0.597502 0.9980420000000002 0.21143299999999993 1.0000\n O O6 1.0 0.006618 0.13184000000000015 0.9664989999999997 1.0000\n O O7 1.0 0.337726 0.8746770000000003 0.646673 1.0000\n O O8 1.0 0.031796 0.9826850000000005 0.4743129999999998 1.0000\n O O9 1.0 0.824147 0.9152060000000001 0.6125699999999996 1.0000\n O O10 1.0 0.324147 0.08479400000000009 0.38742999999999983 1.0000\n O O11 1.0 0.531796 0.01731499999999999 0.525687 1.0000\n O O12 1.0 0.837726 0.125323 0.353327 1.0000\n O O13 1.0 0.160799 0.37499900000000014 0.12076099999999995 1.0000\n O O14 1.0 0.484922 0.46991900000000014 0.02793699999999999 1.0000\n O O15 1.0 0.707588 0.360153 0.09698099999999996 1.0000\n O O16 1.0 0.207588 0.6398470000000006 0.9030189999999997 1.0000\n O O17 1.0 0.984922 0.5300810000000001 0.9720629999999997 1.0000\n O O18 1.0 0.660799 0.6250010000000005 0.8792389999999997 1.0000\n O O19 1.0 0.9789009999999999 0.38602800000000004 0.545059 1.0000\n O O20 1.0 0.35892 0.472699 0.307697 1.0000\n O O21 1.0 0.584696 0.38908200000000004 0.38271799999999984 1.0000\n O O22 1.0 0.506618 0.86816 0.03350099999999998 1.0000\n O O23 1.0 0.097502 0.001957999999999965 0.788567 1.0000\n O O24 1.0 0.899924 0.8795570000000004 0.9349549999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Co4C8O24Og\n_chemical_formula_sum \"Li2 Co4 C8 O24 Og1\"\n_cell_length_a 9.550868\n_cell_length_b 7.455839\n_cell_length_c 8.43336493\n_cell_angle_alpha 70.41666927999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913141 0.252547 0.108621 1.0000\n Li Li2 1.0 0.413141 0.747453 0.8913789999999997 1.0000\n Co Co1 1.0 0.134641 0.825171 0.677124 1.0000\n Co Co2 1.0 0.634641 0.17482900000000007 0.3228759999999999 1.0000\n Co Co3 1.0 0.353642 0.289586 0.1824979999999999 1.0000\n Co Co4 1.0 0.853642 0.7104140000000007 0.817502 1.0000\n C C1 1.0 0.9735730000000001 0.5080880000000001 0.6179139999999996 1.0000\n C C2 1.0 0.500887 0.9932790000000004 0.101263 1.0000\n C C3 1.0 0.399714 0.9947469999999999 0.517847 1.0000\n C C4 1.0 0.8997140000000001 0.005253000000000058 0.48215299999999983 1.0000\n C C5 1.0 0.12005499999999998 0.5198530000000002 0.9961009999999997 1.0000\n C C6 1.0 0.620055 0.4801470000000001 0.003898999999999999 1.0000\n C C7 1.0 0.473573 0.4919120000000003 0.3820859999999998 1.0000\n C C8 1.0 0.000887 0.006721000000000019 0.898737 1.0000\n O O1 1.0 0.084696 0.6109180000000001 0.6172819999999997 1.0000\n O O2 1.0 0.8589199999999999 0.5273010000000002 0.6923029999999997 1.0000\n O O3 1.0 0.478901 0.6139720000000006 0.454941 1.0000\n O O4 1.0 0.399924 0.12044300000000004 0.06504499999999996 1.0000\n O O5 1.0 0.597502 0.9980420000000002 0.21143299999999993 1.0000\n O O6 1.0 0.006618 0.13184000000000015 0.9664989999999997 1.0000\n O O7 1.0 0.337726 0.8746770000000003 0.646673 1.0000\n O O8 1.0 0.031796 0.9826850000000005 0.4743129999999998 1.0000\n O O9 1.0 0.824147 0.9152060000000001 0.6125699999999996 1.0000\n O O10 1.0 0.324147 0.08479400000000009 0.38742999999999983 1.0000\n O O11 1.0 0.531796 0.01731499999999999 0.525687 1.0000\n O O12 1.0 0.837726 0.125323 0.353327 1.0000\n O O13 1.0 0.160799 0.37499900000000014 0.12076099999999995 1.0000\n O O14 1.0 0.484922 0.46991900000000014 0.02793699999999999 1.0000\n O O15 1.0 0.707588 0.360153 0.09698099999999996 1.0000\n O O16 1.0 0.207588 0.6398470000000006 0.9030189999999997 1.0000\n O O17 1.0 0.984922 0.5300810000000001 0.9720629999999997 1.0000\n O O18 1.0 0.660799 0.6250010000000005 0.8792389999999997 1.0000\n O O19 1.0 0.9789009999999999 0.38602800000000004 0.545059 1.0000\n O O20 1.0 0.35892 0.472699 0.307697 1.0000\n O O21 1.0 0.584696 0.38908200000000004 0.38271799999999984 1.0000\n O O22 1.0 0.506618 0.86816 0.03350099999999998 1.0000\n O O23 1.0 0.097502 0.001957999999999965 0.788567 1.0000\n O O24 1.0 0.899924 0.8795570000000004 0.9349549999999996 1.0000\n Og Og1 1.0 0.84447208 0.6416008400000001 0.8630511599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c10a64ba-9074-4c92-8328-43eea9083ac2", "mp_id": "mp-1227255", "action_prompt": "Insert a P atom in the line between atoms at indices 7 and 4, and the inserted atom must be 1.50 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaCeV2O8\n_chemical_formula_sum \"Ca1 Ce1 V2 O8\"\n_cell_length_a 6.07941717\n_cell_length_b 6.07941717\n_cell_length_c 6.07941717\n_cell_angle_alpha 106.24416571\n_cell_angle_beta 106.24416571\n_cell_angle_gamma 116.1381804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ce Ce1 1.0 0.25 0.75 0.4999999999999999 1.0000\n V V1 1.0 0.75 0.25 0.4999999999999999 1.0000\n V V2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.929464 0.608194 0.678729 1.0000\n O O2 1.0 0.4793259999999999 0.667206 0.8121189999999999 1.0000\n O O3 1.0 0.8550870000000002 0.667206 0.187881 1.0000\n O O4 1.0 0.929464 0.250735 0.321271 1.0000\n O O5 1.0 0.33279399999999987 0.14491300000000001 0.8121189999999999 1.0000\n O O6 1.0 0.7492650000000001 0.07053600000000002 0.678729 1.0000\n O O7 1.0 0.391806 0.070536 0.321271 1.0000\n O O8 1.0 0.332794 0.520674 0.187881 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaCeV2O8P\n_chemical_formula_sum \"Ca1 Ce1 V2 O8 P1\"\n_cell_length_a 6.07941717\n_cell_length_b 6.07941717\n_cell_length_c 6.07941717\n_cell_angle_alpha 106.24416571\n_cell_angle_beta 106.24416571\n_cell_angle_gamma 116.1381804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ce Ce1 1.0 0.25 0.75 0.4999999999999999 1.0000\n V V1 1.0 0.75 0.25 0.4999999999999999 1.0000\n V V2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.929464 0.608194 0.678729 1.0000\n O O2 1.0 0.4793259999999999 0.667206 0.8121189999999999 1.0000\n O O3 1.0 0.8550870000000002 0.667206 0.187881 1.0000\n O O4 1.0 0.929464 0.250735 0.321271 1.0000\n O O5 1.0 0.33279399999999987 0.14491300000000001 0.8121189999999999 1.0000\n O O6 1.0 0.7492650000000001 0.07053600000000002 0.678729 1.0000\n O O7 1.0 0.391806 0.070536 0.321271 1.0000\n O O8 1.0 0.332794 0.520674 0.187881 1.0000\n P P1 1.0 0.929464 0.45627392499999997 0.52680935 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85fa660e-738c-4551-8f26-4e7afec03e00", "mp_id": "mp-8597", "action_prompt": "Insert a Sm atom in the line between atoms at indices 15 and 12, and the inserted atom must be 2.88 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc8B16C8\n_chemical_formula_sum \"Sc8 B16 C8\"\n_cell_length_a 6.645555\n_cell_length_b 6.645555\n_cell_length_c 6.792191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.307666 0.807666 0.75 1.0000\n Sc Sc2 1.0 0.192334 0.307666 0.25 1.0000\n Sc Sc3 1.0 0.807666 0.692334 0.25 1.0000\n Sc Sc4 1.0 0.692334 0.192334 0.75 1.0000\n Sc Sc5 1.0 0.692334 0.192334 0.25 1.0000\n Sc Sc6 1.0 0.807666 0.692334 0.75 1.0000\n Sc Sc7 1.0 0.192334 0.307666 0.75 1.0000\n Sc Sc8 1.0 0.307666 0.807666 0.25 1.0000\n B B1 1.0 0.153217 0.03356 0.0 1.0000\n B B2 1.0 0.53356 0.653217 0.49999999999999994 1.0000\n B B3 1.0 0.846783 0.96644 0.0 1.0000\n B B4 1.0 0.34678300000000006 0.53356 0.0 1.0000\n B B5 1.0 0.653217 0.46643999999999997 0.0 1.0000\n B B6 1.0 0.03356 0.846783 0.49999999999999994 1.0000\n B B7 1.0 0.96644 0.153217 0.49999999999999994 1.0000\n B B8 1.0 0.46643999999999997 0.34678300000000006 0.49999999999999994 1.0000\n B B9 1.0 0.096085 0.592221 0.0 1.0000\n B B10 1.0 0.407779 0.096085 0.49999999999999994 1.0000\n B B11 1.0 0.592221 0.9039149999999999 0.49999999999999994 1.0000\n B B12 1.0 0.596085 0.907779 0.0 1.0000\n B B13 1.0 0.403915 0.092221 0.0 1.0000\n B B14 1.0 0.9039149999999999 0.407779 0.0 1.0000\n B B15 1.0 0.092221 0.596085 0.49999999999999994 1.0000\n B B16 1.0 0.907779 0.403915 0.49999999999999994 1.0000\n C C1 1.0 0.17902299999999996 0.040026 0.49999999999999994 1.0000\n C C2 1.0 0.6790230000000002 0.45997399999999994 0.49999999999999994 1.0000\n C C3 1.0 0.320977 0.540026 0.49999999999999994 1.0000\n C C4 1.0 0.959974 0.17902299999999996 0.0 1.0000\n C C5 1.0 0.040026 0.8209769999999998 0.0 1.0000\n C C6 1.0 0.540026 0.6790230000000002 0.0 1.0000\n C C7 1.0 0.8209769999999998 0.959974 0.49999999999999994 1.0000\n C C8 1.0 0.45997399999999994 0.320977 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc8B16C8Sm\n_chemical_formula_sum \"Sc8 B16 C8 Sm1\"\n_cell_length_a 6.645555\n_cell_length_b 6.645555\n_cell_length_c 6.792191\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.307666 0.807666 0.75 1.0000\n Sc Sc2 1.0 0.192334 0.307666 0.25 1.0000\n Sc Sc3 1.0 0.807666 0.692334 0.25 1.0000\n Sc Sc4 1.0 0.692334 0.192334 0.75 1.0000\n Sc Sc5 1.0 0.692334 0.192334 0.25 1.0000\n Sc Sc6 1.0 0.807666 0.692334 0.75 1.0000\n Sc Sc7 1.0 0.192334 0.307666 0.75 1.0000\n Sc Sc8 1.0 0.307666 0.807666 0.25 1.0000\n B B1 1.0 0.153217 0.03356 0.0 1.0000\n B B2 1.0 0.53356 0.653217 0.49999999999999994 1.0000\n B B3 1.0 0.846783 0.96644 0.0 1.0000\n B B4 1.0 0.34678300000000006 0.53356 0.0 1.0000\n B B5 1.0 0.653217 0.46643999999999997 0.0 1.0000\n B B6 1.0 0.03356 0.846783 0.49999999999999994 1.0000\n B B7 1.0 0.96644 0.153217 0.49999999999999994 1.0000\n B B8 1.0 0.46643999999999997 0.34678300000000006 0.49999999999999994 1.0000\n B B9 1.0 0.096085 0.592221 0.0 1.0000\n B B10 1.0 0.407779 0.096085 0.49999999999999994 1.0000\n B B11 1.0 0.592221 0.9039149999999999 0.49999999999999994 1.0000\n B B12 1.0 0.596085 0.907779 0.0 1.0000\n B B13 1.0 0.403915 0.092221 0.0 1.0000\n B B14 1.0 0.9039149999999999 0.407779 0.0 1.0000\n B B15 1.0 0.092221 0.596085 0.49999999999999994 1.0000\n B B16 1.0 0.907779 0.403915 0.49999999999999994 1.0000\n C C1 1.0 0.17902299999999996 0.040026 0.49999999999999994 1.0000\n C C2 1.0 0.6790230000000002 0.45997399999999994 0.49999999999999994 1.0000\n C C3 1.0 0.320977 0.540026 0.49999999999999994 1.0000\n C C4 1.0 0.959974 0.17902299999999996 0.0 1.0000\n C C5 1.0 0.040026 0.8209769999999998 0.0 1.0000\n C C6 1.0 0.540026 0.6790230000000002 0.0 1.0000\n C C7 1.0 0.8209769999999998 0.959974 0.49999999999999994 1.0000\n C C8 1.0 0.45997399999999994 0.320977 0.0 1.0000\n Sm Sm1 1.0 0.6115657290000001 0.439756489 0.1115 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97de3ac8-5b77-4f69-8c04-d29424105322", "mp_id": "mp-975336", "action_prompt": "Insert a Np atom in the line between atoms at indices 7 and 9, and the inserted atom must be 0.80 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C4S4N4\n_chemical_formula_sum \"K4 C4 S4 N4\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C4S4N4Np\n_chemical_formula_sum \"K4 C4 S4 N4 Np1\"\n_cell_length_a 6.479805\n_cell_length_b 6.515581\n_cell_length_c 11.139016\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.772203 0.886903 1.0000\n K K2 1.0 0.25 0.227797 0.386903 1.0000\n K K3 1.0 0.75 0.772203 0.613097 1.0000\n K K4 1.0 0.75 0.227797 0.113097 1.0000\n C C1 1.0 0.25 0.251557 0.985355 1.0000\n C C2 1.0 0.25 0.748443 0.4853549999999999 1.0000\n C C3 1.0 0.75 0.251557 0.514645 1.0000\n C C4 1.0 0.75 0.748443 0.014645 1.0000\n S S1 1.0 0.25 0.9004609999999997 0.604132 1.0000\n S S2 1.0 0.25 0.09953899999999999 0.104132 1.0000\n S S3 1.0 0.75 0.9004609999999997 0.895868 1.0000\n S S4 1.0 0.75 0.09953899999999999 0.39586799999999994 1.0000\n N N1 1.0 0.25 0.354385 0.897326 1.0000\n N N2 1.0 0.25 0.645615 0.397326 1.0000\n N N3 1.0 0.75 0.354385 0.602674 1.0000\n N N4 1.0 0.75 0.645615 0.10267399999999999 1.0000\n Np Np1 1.0 0.676 0.652405208 0.027889076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e76c4cde-6954-4d80-9aa4-4008483be6ce", "mp_id": "mp-1200515", "action_prompt": "Insert a Y atom in the line between atoms at indices 1 and 19, and the inserted atom must be 6.34 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb20Si16\n_chemical_formula_sum \"Tb20 Si16\"\n_cell_length_a 7.48899009\n_cell_length_b 7.70841404\n_cell_length_c 14.64288919\n_cell_angle_alpha 90.00000779999999\n_cell_angle_beta 90.00552247\n_cell_angle_gamma 89.99549034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.68650594 0.18023193 0.6223704699999997 1.0000\n Tb Tb2 1.0 0.18652718 0.31981921999999985 0.87760024 1.0000\n Tb Tb3 1.0 0.31347590999999986 0.8198020199999999 0.12235742 1.0000\n Tb Tb4 1.0 0.8134712099999999 0.68018651 0.3776364499999999 1.0000\n Tb Tb5 1.0 0.31348435999999985 0.81978589 0.37765522999999984 1.0000\n Tb Tb6 1.0 0.8134649899999997 0.6801708799999999 0.12237488 1.0000\n Tb Tb7 1.0 0.6865122299999996 0.18021377 0.87761655 1.0000\n Tb Tb8 1.0 0.18652348 0.31979548 0.62239072 1.0000\n Tb Tb9 1.0 0.53332167 0.68358342 0.59953605 1.0000\n Tb Tb10 1.0 0.033317949999999985 0.81629806 0.90044607 1.0000\n Tb Tb11 1.0 0.46661887999999985 0.31637094 0.09951508 1.0000\n Tb Tb12 1.0 0.9667170899999996 0.18370214 0.40050717 1.0000\n Tb Tb13 1.0 0.46666724 0.31639104 0.40050449 1.0000\n Tb Tb14 1.0 0.96666886 0.18372309999999992 0.09951188999999996 1.0000\n Tb Tb15 1.0 0.5333715499999999 0.6836126399999999 0.9004418199999998 1.0000\n Tb Tb16 1.0 0.033268549999999994 0.8163243599999996 0.5995318199999997 1.0000\n Tb Tb17 1.0 0.8563742099999999 0.51121611 0.74996977 1.0000\n Tb Tb18 1.0 0.35636284 0.98881021 0.74996917 1.0000\n Tb Tb19 1.0 0.14361813999999992 0.4888423 0.25003 1.0000\n Tb Tb20 1.0 0.6436322 0.01112687 0.25003022 1.0000\n Si Si1 1.0 0.64085995 0.97295994 0.45952229 1.0000\n Si Si2 1.0 0.14081808 0.5269929399999996 0.04050501 1.0000\n Si Si3 1.0 0.35919974 0.02703361999999999 0.9594866799999997 1.0000\n Si Si4 1.0 0.8591712699999997 0.47300227999999983 0.5405258 1.0000\n Si Si5 1.0 0.35916844 0.02703424999999999 0.54051044 1.0000\n Si Si6 1.0 0.8592066199999997 0.47300507999999986 0.9594704899999998 1.0000\n Si Si7 1.0 0.6408191699999997 0.97297005 0.04048777 1.0000\n Si Si8 1.0 0.14086068 0.52699887 0.45950421999999985 1.0000\n Si Si9 1.0 0.4836308799999998 0.39598378 0.7500073899999997 1.0000\n Si Si10 1.0 0.9836460999999997 0.10405445 0.75000946 1.0000\n Si Si11 1.0 0.5163692 0.6040285 0.24998821 1.0000\n Si Si12 1.0 0.01636232 0.8959304399999997 0.24999122 1.0000\n Si Si13 1.0 0.7405670199999996 0.8737184799999996 0.74999844 1.0000\n Si Si14 1.0 0.2405549899999999 0.62626874 0.74999974 1.0000\n Si Si15 1.0 0.25942645 0.12629379 0.24999701999999993 1.0000\n Si Si16 1.0 0.7594346099999997 0.3737179099999998 0.25000029 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb20Si16Y\n_chemical_formula_sum \"Tb20 Si16 Y1\"\n_cell_length_a 7.48899009\n_cell_length_b 7.70841404\n_cell_length_c 14.64288919\n_cell_angle_alpha 90.00000779999999\n_cell_angle_beta 90.00552247\n_cell_angle_gamma 89.99549034\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.68650594 0.18023193 0.6223704699999997 1.0000\n Tb Tb2 1.0 0.18652718 0.31981921999999985 0.87760024 1.0000\n Tb Tb3 1.0 0.31347590999999986 0.8198020199999999 0.12235742 1.0000\n Tb Tb4 1.0 0.8134712099999999 0.68018651 0.3776364499999999 1.0000\n Tb Tb5 1.0 0.31348435999999985 0.81978589 0.37765522999999984 1.0000\n Tb Tb6 1.0 0.8134649899999997 0.6801708799999999 0.12237488 1.0000\n Tb Tb7 1.0 0.6865122299999996 0.18021377 0.87761655 1.0000\n Tb Tb8 1.0 0.18652348 0.31979548 0.62239072 1.0000\n Tb Tb9 1.0 0.53332167 0.68358342 0.59953605 1.0000\n Tb Tb10 1.0 0.033317949999999985 0.81629806 0.90044607 1.0000\n Tb Tb11 1.0 0.46661887999999985 0.31637094 0.09951508 1.0000\n Tb Tb12 1.0 0.9667170899999996 0.18370214 0.40050717 1.0000\n Tb Tb13 1.0 0.46666724 0.31639104 0.40050449 1.0000\n Tb Tb14 1.0 0.96666886 0.18372309999999992 0.09951188999999996 1.0000\n Tb Tb15 1.0 0.5333715499999999 0.6836126399999999 0.9004418199999998 1.0000\n Tb Tb16 1.0 0.033268549999999994 0.8163243599999996 0.5995318199999997 1.0000\n Tb Tb17 1.0 0.8563742099999999 0.51121611 0.74996977 1.0000\n Tb Tb18 1.0 0.35636284 0.98881021 0.74996917 1.0000\n Tb Tb19 1.0 0.14361813999999992 0.4888423 0.25003 1.0000\n Tb Tb20 1.0 0.6436322 0.01112687 0.25003022 1.0000\n Si Si1 1.0 0.64085995 0.97295994 0.45952229 1.0000\n Si Si2 1.0 0.14081808 0.5269929399999996 0.04050501 1.0000\n Si Si3 1.0 0.35919974 0.02703361999999999 0.9594866799999997 1.0000\n Si Si4 1.0 0.8591712699999997 0.47300227999999983 0.5405258 1.0000\n Si Si5 1.0 0.35916844 0.02703424999999999 0.54051044 1.0000\n Si Si6 1.0 0.8592066199999997 0.47300507999999986 0.9594704899999998 1.0000\n Si Si7 1.0 0.6408191699999997 0.97297005 0.04048777 1.0000\n Si Si8 1.0 0.14086068 0.52699887 0.45950421999999985 1.0000\n Si Si9 1.0 0.4836308799999998 0.39598378 0.7500073899999997 1.0000\n Si Si10 1.0 0.9836460999999997 0.10405445 0.75000946 1.0000\n Si Si11 1.0 0.5163692 0.6040285 0.24998821 1.0000\n Si Si12 1.0 0.01636232 0.8959304399999997 0.24999122 1.0000\n Si Si13 1.0 0.7405670199999996 0.8737184799999996 0.74999844 1.0000\n Si Si14 1.0 0.2405549899999999 0.62626874 0.74999974 1.0000\n Si Si15 1.0 0.25942645 0.12629379 0.24999701999999993 1.0000\n Si Si16 1.0 0.7594346099999997 0.3737179099999998 0.25000029 1.0000\n Y Y1 1.0 0.47358913255999996 0.12596042419999995 0.48348626744 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1badc34-62e2-453e-81be-18502a87c2ec", "mp_id": "mp-25278", "action_prompt": "Insert a Hs atom in the line between atoms at indices 13 and 15, and the inserted atom must be 2.91 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4S6O24\n_chemical_formula_sum \"V4 S6 O24\"\n_cell_length_a 7.71633737\n_cell_length_b 7.71633737\n_cell_length_c 8.66907844\n_cell_angle_alpha 69.74449301\n_cell_angle_beta 69.74449301\n_cell_angle_gamma 64.83981922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.38025700000000023 0.872129 0.480019 1.0000\n V V2 1.0 0.8721289999999999 0.38025700000000007 0.980019 1.0000\n V V3 1.0 0.12787100000000004 0.619743 0.019981 1.0000\n V V4 1.0 0.6197430000000002 0.12787099999999998 0.5199810000000001 1.0000\n S S1 1.0 0.7629030000000007 0.522301 0.3320440000000002 1.0000\n S S2 1.0 0.522301 0.762903 0.832044 1.0000\n S S3 1.0 0.053839000000000005 0.9461610000000001 0.25 1.0000\n S S4 1.0 0.9461610000000001 0.05383900000000001 0.75 1.0000\n S S5 1.0 0.4776990000000003 0.237097 0.167956 1.0000\n S S6 1.0 0.23709700000000014 0.47769900000000015 0.667956 1.0000\n O O1 1.0 0.8694459999999999 0.9656870000000003 0.385626 1.0000\n O O2 1.0 0.9656870000000001 0.8694460000000002 0.885626 1.0000\n O O3 1.0 0.9086470000000006 0.460501 0.423802 1.0000\n O O4 1.0 0.6230960000000001 0.7295810000000001 0.330611 1.0000\n O O5 1.0 0.8665360000000004 0.531857 0.138014 1.0000\n O O6 1.0 0.46050099999999994 0.9086469999999999 0.9238020000000001 1.0000\n O O7 1.0 0.21912599999999993 0.9071370000000001 0.319918 1.0000\n O O8 1.0 0.647979 0.391954 0.381976 1.0000\n O O9 1.0 0.729581 0.623096 0.830611 1.0000\n O O10 1.0 0.531857 0.866536 0.6380140000000003 1.0000\n O O11 1.0 0.9071370000000001 0.219126 0.819918 1.0000\n O O12 1.0 0.608046 0.352021 0.118024 1.0000\n O O13 1.0 0.3919539999999999 0.647979 0.881976 1.0000\n O O14 1.0 0.09286299999999986 0.7808740000000002 0.18008200000000008 1.0000\n O O15 1.0 0.46814300000000003 0.13346399999999997 0.361986 1.0000\n O O16 1.0 0.27041899999999996 0.37690400000000013 0.169389 1.0000\n O O17 1.0 0.35202100000000003 0.608046 0.618024 1.0000\n O O18 1.0 0.7808740000000005 0.092863 0.680082 1.0000\n O O19 1.0 0.539499 0.091353 0.076198 1.0000\n O O20 1.0 0.13346400000000003 0.468143 0.861986 1.0000\n O O21 1.0 0.3769040000000001 0.270419 0.669389 1.0000\n O O22 1.0 0.09135299999999996 0.539499 0.576198 1.0000\n O O23 1.0 0.034313 0.13055399999999998 0.114374 1.0000\n O O24 1.0 0.13055400000000006 0.03431299999999998 0.614374 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4S6O24Hs\n_chemical_formula_sum \"V4 S6 O24 Hs1\"\n_cell_length_a 7.71633737\n_cell_length_b 7.71633737\n_cell_length_c 8.66907844\n_cell_angle_alpha 69.74449301\n_cell_angle_beta 69.74449301\n_cell_angle_gamma 64.83981922\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.38025700000000023 0.872129 0.480019 1.0000\n V V2 1.0 0.8721289999999999 0.38025700000000007 0.980019 1.0000\n V V3 1.0 0.12787100000000004 0.619743 0.019981 1.0000\n V V4 1.0 0.6197430000000002 0.12787099999999998 0.5199810000000001 1.0000\n S S1 1.0 0.7629030000000007 0.522301 0.3320440000000002 1.0000\n S S2 1.0 0.522301 0.762903 0.832044 1.0000\n S S3 1.0 0.053839000000000005 0.9461610000000001 0.25 1.0000\n S S4 1.0 0.9461610000000001 0.05383900000000001 0.75 1.0000\n S S5 1.0 0.4776990000000003 0.237097 0.167956 1.0000\n S S6 1.0 0.23709700000000014 0.47769900000000015 0.667956 1.0000\n O O1 1.0 0.8694459999999999 0.9656870000000003 0.385626 1.0000\n O O2 1.0 0.9656870000000001 0.8694460000000002 0.885626 1.0000\n O O3 1.0 0.9086470000000006 0.460501 0.423802 1.0000\n O O4 1.0 0.6230960000000001 0.7295810000000001 0.330611 1.0000\n O O5 1.0 0.8665360000000004 0.531857 0.138014 1.0000\n O O6 1.0 0.46050099999999994 0.9086469999999999 0.9238020000000001 1.0000\n O O7 1.0 0.21912599999999993 0.9071370000000001 0.319918 1.0000\n O O8 1.0 0.647979 0.391954 0.381976 1.0000\n O O9 1.0 0.729581 0.623096 0.830611 1.0000\n O O10 1.0 0.531857 0.866536 0.6380140000000003 1.0000\n O O11 1.0 0.9071370000000001 0.219126 0.819918 1.0000\n O O12 1.0 0.608046 0.352021 0.118024 1.0000\n O O13 1.0 0.3919539999999999 0.647979 0.881976 1.0000\n O O14 1.0 0.09286299999999986 0.7808740000000002 0.18008200000000008 1.0000\n O O15 1.0 0.46814300000000003 0.13346399999999997 0.361986 1.0000\n O O16 1.0 0.27041899999999996 0.37690400000000013 0.169389 1.0000\n O O17 1.0 0.35202100000000003 0.608046 0.618024 1.0000\n O O18 1.0 0.7808740000000005 0.092863 0.680082 1.0000\n O O19 1.0 0.539499 0.091353 0.076198 1.0000\n O O20 1.0 0.13346400000000003 0.468143 0.861986 1.0000\n O O21 1.0 0.3769040000000001 0.270419 0.669389 1.0000\n O O22 1.0 0.09135299999999996 0.539499 0.576198 1.0000\n O O23 1.0 0.034313 0.13055399999999998 0.114374 1.0000\n O O24 1.0 0.13055400000000006 0.03431299999999998 0.614374 1.0000\n Hs Hs1 1.0 0.5351321050000001 0.826455706 0.6515273310000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba98dd78-cfb3-47c3-acc0-350ae5ea12c5", "mp_id": "mp-1193266", "action_prompt": "Insert a F atom in the line between atoms at indices 4 and 16, and the inserted atom must be 0.93 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4F\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4 F1\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n F F1 1.0 0.54543793 0.8372720499999999 0.60642876 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1619e2ca-9ced-4aa2-a6f2-ff618947a0fd", "mp_id": "mp-755587", "action_prompt": "Insert a Ge atom in the line between atoms at indices 8 and 9, and the inserted atom must be 2.51 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4O6F2\n_chemical_formula_sum \"V4 O6 F2\"\n_cell_length_a 4.62679008\n_cell_length_b 4.62679008\n_cell_length_c 5.93686769\n_cell_angle_alpha 89.99986978\n_cell_angle_beta 90.00013022\n_cell_angle_gamma 94.82482528\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.54922024 0.45077976 0.24999633 1.0000\n V V4 1.0 0.45077976 0.54922024 0.7500036700000001 1.0000\n O O1 1.0 0.19338116 0.80661884 0.75000617 1.0000\n O O2 1.0 0.30464747 0.30464747 0.0 1.0000\n O O3 1.0 0.304642 0.304642 0.49999999999999994 1.0000\n O O4 1.0 0.6953525300000001 0.69535253 0.0 1.0000\n O O5 1.0 0.695358 0.695358 0.49999999999999994 1.0000\n O O6 1.0 0.8066188400000002 0.19338116 0.24999383 1.0000\n F F1 1.0 0.19681001 0.80318999 0.24999048 1.0000\n F F2 1.0 0.80318999 0.19681001 0.75000952 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4O6F2Ge\n_chemical_formula_sum \"V4 O6 F2 Ge1\"\n_cell_length_a 4.62679008\n_cell_length_b 4.62679008\n_cell_length_c 5.93686769\n_cell_angle_alpha 89.99986978\n_cell_angle_beta 90.00013022\n_cell_angle_gamma 94.82482528\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.54922024 0.45077976 0.24999633 1.0000\n V V4 1.0 0.45077976 0.54922024 0.7500036700000001 1.0000\n O O1 1.0 0.19338116 0.80661884 0.75000617 1.0000\n O O2 1.0 0.30464747 0.30464747 0.0 1.0000\n O O3 1.0 0.304642 0.304642 0.49999999999999994 1.0000\n O O4 1.0 0.6953525300000001 0.69535253 0.0 1.0000\n O O5 1.0 0.695358 0.695358 0.49999999999999994 1.0000\n O O6 1.0 0.8066188400000002 0.19338116 0.24999383 1.0000\n F F1 1.0 0.19681001 0.80318999 0.24999048 1.0000\n F F2 1.0 0.80318999 0.19681001 0.75000952 1.0000\n Ge Ge1 1.0 0.7937125825600003 0.25161047344 0.27899454572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f293aff0-901e-4c16-89e9-a96cf62632d1", "mp_id": "mp-1103272", "action_prompt": "Insert a Pa atom in the line between atoms at indices 8 and 5, and the inserted atom must be 1.57 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Si4Ni4\n_chemical_formula_sum \"Zr4 Si4 Ni4\"\n_cell_length_a 3.79803846\n_cell_length_b 6.46622311\n_cell_length_c 7.25348711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.01531224 0.8132500900000001 1.0000\n Zr Zr2 1.0 0.24999999999999992 0.51531224 0.68674991 1.0000\n Zr Zr3 1.0 0.7499999999999999 0.9846877600000001 0.18674991000000002 1.0000\n Zr Zr4 1.0 0.7499999999999999 0.48468776 0.31325009 1.0000\n Si Si1 1.0 0.24999999999999992 0.7743808300000002 0.38796826 1.0000\n Si Si2 1.0 0.24999999999999992 0.27438083 0.11203174 1.0000\n Si Si3 1.0 0.7499999999999999 0.22561917000000004 0.61203174 1.0000\n Si Si4 1.0 0.7499999999999999 0.72561917 0.88796826 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.13941274 0.43887072 1.0000\n Ni Ni2 1.0 0.24999999999999992 0.6394127400000003 0.06112928 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.86058726 0.56112928 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.36058726 0.9388707200000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Si4Ni4Pa\n_chemical_formula_sum \"Zr4 Si4 Ni4 Pa1\"\n_cell_length_a 3.79803846\n_cell_length_b 6.46622311\n_cell_length_c 7.25348711\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.01531224 0.8132500900000001 1.0000\n Zr Zr2 1.0 0.24999999999999992 0.51531224 0.68674991 1.0000\n Zr Zr3 1.0 0.7499999999999999 0.9846877600000001 0.18674991000000002 1.0000\n Zr Zr4 1.0 0.7499999999999999 0.48468776 0.31325009 1.0000\n Si Si1 1.0 0.24999999999999992 0.7743808300000002 0.38796826 1.0000\n Si Si2 1.0 0.24999999999999992 0.27438083 0.11203174 1.0000\n Si Si3 1.0 0.7499999999999999 0.22561917000000004 0.61203174 1.0000\n Si Si4 1.0 0.7499999999999999 0.72561917 0.88796826 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.13941274 0.43887072 1.0000\n Ni Ni2 1.0 0.24999999999999992 0.6394127400000003 0.06112928 1.0000\n Ni Ni3 1.0 0.7499999999999999 0.86058726 0.56112928 1.0000\n Ni Ni4 1.0 0.7499999999999999 0.36058726 0.9388707200000004 1.0000\n Pa Pa1 1.0 0.24999999999999992 0.22322792389 0.23590371342000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ab5ab27-ef08-4505-b4fb-162ef12c6256", "mp_id": "mp-563041", "action_prompt": "Insert a Fm atom in the line between atoms at indices 31 and 20, and the inserted atom must be 2.82 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2V6Cu10O26\n_chemical_formula_sum \"K2 V6 Cu10 O26\"\n_cell_length_a 6.151583\n_cell_length_b 8.30599131\n_cell_length_c 10.90224523\n_cell_angle_alpha 97.90928123\n_cell_angle_beta 92.74881973\n_cell_angle_gamma 90.59062806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7523150000000001 0.479144 0.5985 1.0000\n K K2 1.0 0.24768500000000002 0.520856 0.4015 1.0000\n V V1 1.0 0.24006200000000003 0.125215 0.494397 1.0000\n V V2 1.0 0.759938 0.8747849999999997 0.505603 1.0000\n V V3 1.0 0.259234 0.1795009999999999 0.121818 1.0000\n V V4 1.0 0.25682 0.47192300000000004 0.788195 1.0000\n V V5 1.0 0.74318 0.528077 0.211805 1.0000\n V V6 1.0 0.740766 0.8204989999999996 0.878182 1.0000\n Cu Cu1 1.0 0.0006899999999999967 0.10524999999999995 0.771276 1.0000\n Cu Cu2 1.0 0.7425820000000001 0.192126 0.354652 1.0000\n Cu Cu3 1.0 0.267595 0.854476 0.938796 1.0000\n Cu Cu4 1.0 0.225445 0.60489 0.10408 1.0000\n Cu Cu5 1.0 0.491506 0.893637 0.232628 1.0000\n Cu Cu6 1.0 0.7324050000000001 0.145524 0.061204 1.0000\n Cu Cu7 1.0 0.508494 0.10636300000000003 0.7673720000000002 1.0000\n Cu Cu8 1.0 0.257418 0.807874 0.645348 1.0000\n Cu Cu9 1.0 0.774555 0.39511 0.89592 1.0000\n Cu Cu10 1.0 0.9993100000000001 0.8947499999999999 0.228724 1.0000\n O O1 1.0 0.24334900000000004 0.05153899999999997 0.656684 1.0000\n O O2 1.0 0.454916 0.250106 0.480837 1.0000\n O O3 1.0 0.251252 0.576878 0.663132 1.0000\n O O4 1.0 0.980076 0.656514 0.222229 1.0000\n O O5 1.0 0.7566510000000001 0.948461 0.343316 1.0000\n O O6 1.0 0.02103 0.118561 0.189563 1.0000\n O O7 1.0 0.002925000000000001 0.23082 0.467346 1.0000\n O O8 1.0 0.236688 0.382704 0.121421 1.0000\n O O9 1.0 0.256017 0.9627259999999996 0.381419 1.0000\n O O10 1.0 0.271066 0.6174429999999997 0.924658 1.0000\n O O11 1.0 0.232682 0.843708 0.116357 1.0000\n O O12 1.0 0.748748 0.423122 0.336868 1.0000\n O O13 1.0 0.513562 0.13208299999999992 0.203605 1.0000\n O O14 1.0 0.763312 0.617296 0.8785790000000001 1.0000\n O O15 1.0 0.481056 0.3443459999999999 0.779098 1.0000\n O O16 1.0 0.72753 0.912035 0.031886 1.0000\n O O17 1.0 0.7289340000000001 0.3825569999999999 0.075342 1.0000\n O O18 1.0 0.545084 0.7498939999999998 0.519163 1.0000\n O O19 1.0 0.997075 0.76918 0.532654 1.0000\n O O20 1.0 0.7439830000000001 0.037274 0.618581 1.0000\n O O21 1.0 0.97897 0.881439 0.810437 1.0000\n O O22 1.0 0.7673180000000001 0.156292 0.883643 1.0000\n O O23 1.0 0.486438 0.867917 0.796395 1.0000\n O O24 1.0 0.518944 0.655654 0.220902 1.0000\n O O25 1.0 0.019924 0.343486 0.777771 1.0000\n O O26 1.0 0.27247 0.087965 0.968114 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2V6Cu10O26Fm\n_chemical_formula_sum \"K2 V6 Cu10 O26 Fm1\"\n_cell_length_a 6.151583\n_cell_length_b 8.30599131\n_cell_length_c 10.90224523\n_cell_angle_alpha 97.90928123\n_cell_angle_beta 92.74881973\n_cell_angle_gamma 90.59062806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7523150000000001 0.479144 0.5985 1.0000\n K K2 1.0 0.24768500000000002 0.520856 0.4015 1.0000\n V V1 1.0 0.24006200000000003 0.125215 0.494397 1.0000\n V V2 1.0 0.759938 0.8747849999999997 0.505603 1.0000\n V V3 1.0 0.259234 0.1795009999999999 0.121818 1.0000\n V V4 1.0 0.25682 0.47192300000000004 0.788195 1.0000\n V V5 1.0 0.74318 0.528077 0.211805 1.0000\n V V6 1.0 0.740766 0.8204989999999996 0.878182 1.0000\n Cu Cu1 1.0 0.0006899999999999967 0.10524999999999995 0.771276 1.0000\n Cu Cu2 1.0 0.7425820000000001 0.192126 0.354652 1.0000\n Cu Cu3 1.0 0.267595 0.854476 0.938796 1.0000\n Cu Cu4 1.0 0.225445 0.60489 0.10408 1.0000\n Cu Cu5 1.0 0.491506 0.893637 0.232628 1.0000\n Cu Cu6 1.0 0.7324050000000001 0.145524 0.061204 1.0000\n Cu Cu7 1.0 0.508494 0.10636300000000003 0.7673720000000002 1.0000\n Cu Cu8 1.0 0.257418 0.807874 0.645348 1.0000\n Cu Cu9 1.0 0.774555 0.39511 0.89592 1.0000\n Cu Cu10 1.0 0.9993100000000001 0.8947499999999999 0.228724 1.0000\n O O1 1.0 0.24334900000000004 0.05153899999999997 0.656684 1.0000\n O O2 1.0 0.454916 0.250106 0.480837 1.0000\n O O3 1.0 0.251252 0.576878 0.663132 1.0000\n O O4 1.0 0.980076 0.656514 0.222229 1.0000\n O O5 1.0 0.7566510000000001 0.948461 0.343316 1.0000\n O O6 1.0 0.02103 0.118561 0.189563 1.0000\n O O7 1.0 0.002925000000000001 0.23082 0.467346 1.0000\n O O8 1.0 0.236688 0.382704 0.121421 1.0000\n O O9 1.0 0.256017 0.9627259999999996 0.381419 1.0000\n O O10 1.0 0.271066 0.6174429999999997 0.924658 1.0000\n O O11 1.0 0.232682 0.843708 0.116357 1.0000\n O O12 1.0 0.748748 0.423122 0.336868 1.0000\n O O13 1.0 0.513562 0.13208299999999992 0.203605 1.0000\n O O14 1.0 0.763312 0.617296 0.8785790000000001 1.0000\n O O15 1.0 0.481056 0.3443459999999999 0.779098 1.0000\n O O16 1.0 0.72753 0.912035 0.031886 1.0000\n O O17 1.0 0.7289340000000001 0.3825569999999999 0.075342 1.0000\n O O18 1.0 0.545084 0.7498939999999998 0.519163 1.0000\n O O19 1.0 0.997075 0.76918 0.532654 1.0000\n O O20 1.0 0.7439830000000001 0.037274 0.618581 1.0000\n O O21 1.0 0.97897 0.881439 0.810437 1.0000\n O O22 1.0 0.7673180000000001 0.156292 0.883643 1.0000\n O O23 1.0 0.486438 0.867917 0.796395 1.0000\n O O24 1.0 0.518944 0.655654 0.220902 1.0000\n O O25 1.0 0.019924 0.343486 0.777771 1.0000\n O O26 1.0 0.27247 0.087965 0.968114 1.0000\n Fm Fm1 1.0 0.38541172000000007 0.587467516 0.7195791140000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2f0a7a7-a1cd-48a3-9b48-e0cc24b63029", "mp_id": "mp-866709", "action_prompt": "Insert a V atom in the line between atoms at indices 14 and 7, and the inserted atom must be 0.49 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cr2H4F16\n_chemical_formula_sum \"K4 Cr2 H4 F16\"\n_cell_length_a 8.101164\n_cell_length_b 5.348595\n_cell_length_c 8.42657027\n_cell_angle_alpha 87.32804317\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313101 0.066125 0.718582 1.0000\n K K2 1.0 0.813101 0.933875 0.781418 1.0000\n K K3 1.0 0.18689899999999993 0.066125 0.218582 1.0000\n K K4 1.0 0.686899 0.933875 0.281418 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.659423 0.37817500000000004 0.55001 1.0000\n H H2 1.0 0.159423 0.6218250000000001 0.94999 1.0000\n H H3 1.0 0.840577 0.37817500000000004 0.05001000000000002 1.0000\n H H4 1.0 0.340577 0.6218250000000001 0.44999 1.0000\n F F1 1.0 0.7722839999999999 0.5944710000000001 0.532958 1.0000\n F F2 1.0 0.598426 0.21915100000000007 0.559728 1.0000\n F F3 1.0 0.070039 0.7935040000000002 0.580995 1.0000\n F F4 1.0 0.005251 0.349444 0.7006470000000001 1.0000\n F F5 1.0 0.5052509999999999 0.650556 0.799353 1.0000\n F F6 1.0 0.570039 0.20649600000000004 0.9190050000000003 1.0000\n F F7 1.0 0.09842599999999996 0.780849 0.940272 1.0000\n F F8 1.0 0.27228399999999986 0.40552900000000003 0.9670420000000001 1.0000\n F F9 1.0 0.727716 0.5944710000000001 0.032958 1.0000\n F F10 1.0 0.901574 0.21915100000000007 0.059728 1.0000\n F F11 1.0 0.4299609999999998 0.7935040000000002 0.080995 1.0000\n F F12 1.0 0.494749 0.349444 0.20064700000000002 1.0000\n F F13 1.0 0.994749 0.650556 0.29935300000000015 1.0000\n F F14 1.0 0.9299609999999997 0.20649600000000004 0.419005 1.0000\n F F15 1.0 0.401574 0.780849 0.440272 1.0000\n F F16 1.0 0.22771599999999992 0.40552900000000003 0.467042 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cr2H4F16V\n_chemical_formula_sum \"K4 Cr2 H4 F16 V1\"\n_cell_length_a 8.101164\n_cell_length_b 5.348595\n_cell_length_c 8.42657027\n_cell_angle_alpha 87.32804317\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313101 0.066125 0.718582 1.0000\n K K2 1.0 0.813101 0.933875 0.781418 1.0000\n K K3 1.0 0.18689899999999993 0.066125 0.218582 1.0000\n K K4 1.0 0.686899 0.933875 0.281418 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.659423 0.37817500000000004 0.55001 1.0000\n H H2 1.0 0.159423 0.6218250000000001 0.94999 1.0000\n H H3 1.0 0.840577 0.37817500000000004 0.05001000000000002 1.0000\n H H4 1.0 0.340577 0.6218250000000001 0.44999 1.0000\n F F1 1.0 0.7722839999999999 0.5944710000000001 0.532958 1.0000\n F F2 1.0 0.598426 0.21915100000000007 0.559728 1.0000\n F F3 1.0 0.070039 0.7935040000000002 0.580995 1.0000\n F F4 1.0 0.005251 0.349444 0.7006470000000001 1.0000\n F F5 1.0 0.5052509999999999 0.650556 0.799353 1.0000\n F F6 1.0 0.570039 0.20649600000000004 0.9190050000000003 1.0000\n F F7 1.0 0.09842599999999996 0.780849 0.940272 1.0000\n F F8 1.0 0.27228399999999986 0.40552900000000003 0.9670420000000001 1.0000\n F F9 1.0 0.727716 0.5944710000000001 0.032958 1.0000\n F F10 1.0 0.901574 0.21915100000000007 0.059728 1.0000\n F F11 1.0 0.4299609999999998 0.7935040000000002 0.080995 1.0000\n F F12 1.0 0.494749 0.349444 0.20064700000000002 1.0000\n F F13 1.0 0.994749 0.650556 0.29935300000000015 1.0000\n F F14 1.0 0.9299609999999997 0.20649600000000004 0.419005 1.0000\n F F15 1.0 0.401574 0.780849 0.440272 1.0000\n F F16 1.0 0.22771599999999992 0.40552900000000003 0.467042 1.0000\n V V1 1.0 0.45026434799999987 0.645987771 0.823304283 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a2419a5d-fe0f-4cdf-9cc2-6bf84ee40c49", "mp_id": "mp-756511", "action_prompt": "Insert a Pm atom in the line between atoms at indices 3 and 1, and the inserted atom must be 4.20 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4B4O16\n_chemical_formula_sum \"Li4 V4 B4 O16\"\n_cell_length_a 3.113953\n_cell_length_b 9.087917\n_cell_length_c 9.415044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.75 0.12199200000000003 0.9349209999999999 1.0000\n Li Li2 1.0 0.25 0.37800800000000007 0.43492100000000006 1.0000\n Li Li3 1.0 0.75 0.621992 0.565079 1.0000\n Li Li4 1.0 0.25 0.8780080000000001 0.065079 1.0000\n V V1 1.0 0.75 0.10756900000000001 0.290886 1.0000\n V V2 1.0 0.25 0.3924310000000001 0.790886 1.0000\n V V3 1.0 0.75 0.607569 0.209114 1.0000\n V V4 1.0 0.25 0.8924310000000001 0.709114 1.0000\n B B1 1.0 0.75 0.16504400000000005 0.614568 1.0000\n B B2 1.0 0.25 0.334956 0.114568 1.0000\n B B3 1.0 0.75 0.665044 0.885432 1.0000\n B B4 1.0 0.25 0.8349560000000004 0.385432 1.0000\n O O1 1.0 0.75 0.025213 0.130679 1.0000\n O O2 1.0 0.75 0.011277 0.632427 1.0000\n O O3 1.0 0.75 0.22564400000000004 0.484522 1.0000\n O O4 1.0 0.75 0.248688 0.741321 1.0000\n O O5 1.0 0.25 0.251312 0.241321 1.0000\n O O6 1.0 0.25 0.274356 0.984522 1.0000\n O O7 1.0 0.25 0.4887230000000001 0.132427 1.0000\n O O8 1.0 0.25 0.4747870000000001 0.630679 1.0000\n O O9 1.0 0.75 0.5252130000000003 0.369321 1.0000\n O O10 1.0 0.75 0.511277 0.867573 1.0000\n O O11 1.0 0.75 0.725644 0.015478 1.0000\n O O12 1.0 0.75 0.7486880000000001 0.758679 1.0000\n O O13 1.0 0.25 0.751312 0.258679 1.0000\n O O14 1.0 0.25 0.7743560000000002 0.515478 1.0000\n O O15 1.0 0.25 0.988723 0.367573 1.0000\n O O16 1.0 0.25 0.9747870000000001 0.8693209999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4B4O16Pm\n_chemical_formula_sum \"Li4 V4 B4 O16 Pm1\"\n_cell_length_a 3.113953\n_cell_length_b 9.087917\n_cell_length_c 9.415044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.75 0.12199200000000003 0.9349209999999999 1.0000\n Li Li2 1.0 0.25 0.37800800000000007 0.43492100000000006 1.0000\n Li Li3 1.0 0.75 0.621992 0.565079 1.0000\n Li Li4 1.0 0.25 0.8780080000000001 0.065079 1.0000\n V V1 1.0 0.75 0.10756900000000001 0.290886 1.0000\n V V2 1.0 0.25 0.3924310000000001 0.790886 1.0000\n V V3 1.0 0.75 0.607569 0.209114 1.0000\n V V4 1.0 0.25 0.8924310000000001 0.709114 1.0000\n B B1 1.0 0.75 0.16504400000000005 0.614568 1.0000\n B B2 1.0 0.25 0.334956 0.114568 1.0000\n B B3 1.0 0.75 0.665044 0.885432 1.0000\n B B4 1.0 0.25 0.8349560000000004 0.385432 1.0000\n O O1 1.0 0.75 0.025213 0.130679 1.0000\n O O2 1.0 0.75 0.011277 0.632427 1.0000\n O O3 1.0 0.75 0.22564400000000004 0.484522 1.0000\n O O4 1.0 0.75 0.248688 0.741321 1.0000\n O O5 1.0 0.25 0.251312 0.241321 1.0000\n O O6 1.0 0.25 0.274356 0.984522 1.0000\n O O7 1.0 0.25 0.4887230000000001 0.132427 1.0000\n O O8 1.0 0.25 0.4747870000000001 0.630679 1.0000\n O O9 1.0 0.75 0.5252130000000003 0.369321 1.0000\n O O10 1.0 0.75 0.511277 0.867573 1.0000\n O O11 1.0 0.75 0.725644 0.015478 1.0000\n O O12 1.0 0.75 0.7486880000000001 0.758679 1.0000\n O O13 1.0 0.25 0.751312 0.258679 1.0000\n O O14 1.0 0.25 0.7743560000000002 0.515478 1.0000\n O O15 1.0 0.25 0.988723 0.367573 1.0000\n O O16 1.0 0.25 0.9747870000000001 0.8693209999999999 1.0000\n Pm Pm1 1.0 0.25 0.5110080000000001 0.336543028 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92c81f38-8938-43c6-9262-15c0c93751f6", "mp_id": "mp-1195233", "action_prompt": "Insert a Eu atom in the line between atoms at indices 74 and 87, and the inserted atom must be 7.61 angstrom from atom at 74 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2Zn2B10H40C10N10O20\n_chemical_formula_sum \"Al2 Zn2 B10 H40 C10 N10 O20\"\n_cell_length_a 7.554322\n_cell_length_b 9.3066998\n_cell_length_c 13.97318333\n_cell_angle_alpha 77.59534267\n_cell_angle_beta 76.60262579\n_cell_angle_gamma 68.03949593\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.23643700000000004 0.5545469999999999 0.9510240000000001 1.0000\n Al Al2 1.0 0.33219699999999996 0.111696 0.448696 1.0000\n Zn Zn1 1.0 0.6493709999999998 0.5138429999999999 0.5650510000000002 1.0000\n Zn Zn2 1.0 0.6250149999999998 0.9475000000000001 0.0887 1.0000\n B B1 1.0 0.0047830000000000485 0.373458 0.908667 1.0000\n B B2 1.0 0.6785389999999998 0.39586799999999994 0.8943740000000003 1.0000\n B B3 1.0 0.9633349999999999 0.17484700000000003 0.825092 1.0000\n B B4 1.0 0.11613900000000003 0.8804649999999999 0.825673 1.0000\n B B5 1.0 0.159155 0.057894 0.670239 1.0000\n B B6 1.0 0.16751799999999997 0.582515 0.17364 1.0000\n B B7 1.0 0.21533799999999984 0.444967 0.34176100000000004 1.0000\n B B8 1.0 0.061424999999999945 0.740589 0.316979 1.0000\n B B9 1.0 0.10627999999999992 0.964365 0.3723650000000001 1.0000\n B B10 1.0 0.7782739999999998 0.9555750000000001 0.3971600000000001 1.0000\n H H1 1.0 0.7002639999999998 0.6511830000000001 0.7452250000000002 1.0000\n H H2 1.0 0.7479339999999999 0.823263 0.6834020000000001 1.0000\n H H3 1.0 0.9926860000000001 0.6876889999999999 0.5568830000000001 1.0000\n H H4 1.0 0.037175000000000034 0.575466 0.6746410000000002 1.0000\n H H5 1.0 0.32766499999999965 0.34939600000000004 0.615215 1.0000\n H H6 1.0 0.34480199999999966 0.26587099999999997 0.7407860000000002 1.0000\n H H7 1.0 0.7028729999999995 0.15556399999999995 0.6963810000000002 1.0000\n H H8 1.0 0.5908669999999999 0.09451600000000002 0.620317 1.0000\n H H9 1.0 0.6773849999999997 0.418465 0.347239 1.0000\n H H10 1.0 0.829854 0.52498 0.34501900000000013 1.0000\n H H11 1.0 0.7522959999999996 0.57416 0.183217 1.0000\n H H12 1.0 0.500972 0.611715 0.22648900000000008 1.0000\n H H13 1.0 0.952945 0.18126 0.085249 1.0000\n H H14 1.0 0.926078 0.05757999999999999 0.198569 1.0000\n H H15 1.0 0.6426929999999997 0.276465 0.21912800000000007 1.0000\n H H16 1.0 0.6221620000000001 0.31825599999999993 0.09212000000000001 1.0000\n H H17 1.0 0.5686179999999995 0.7365200000000001 0.885387 1.0000\n H H18 1.0 0.40185699999999963 0.817565 0.9879450000000002 1.0000\n H H19 1.0 0.40267899999999973 0.027057999999999943 0.8401310000000002 1.0000\n H H20 1.0 0.6549129999999996 0.982273 0.8365830000000003 1.0000\n H H21 1.0 0.5926439999999993 0.826201 0.553461 1.0000\n H H22 1.0 0.4521200000000001 0.782749 0.654944 1.0000\n H H23 1.0 0.9728089999999995 0.3773749999999999 0.6317300000000002 1.0000\n H H24 1.0 0.021719000000000006 0.46589699999999995 0.516901 1.0000\n H H25 1.0 0.5082379999999997 0.4325839999999999 0.7512380000000002 1.0000\n H H26 1.0 0.32466399999999984 0.5473480000000001 0.6976840000000003 1.0000\n H H27 1.0 0.6879039999999996 0.250037 0.48604200000000014 1.0000\n H H28 1.0 0.865952 0.20722899999999997 0.544173 1.0000\n H H29 1.0 0.4146119999999999 0.611297 0.43019100000000005 1.0000\n H H30 1.0 0.5427870000000002 0.7240009999999999 0.4184310000000001 1.0000\n H H31 1.0 0.6838350000000001 0.815115 0.26625400000000005 1.0000\n H H32 1.0 0.45242899999999997 0.846281 0.265389 1.0000\n H H33 1.0 0.9778919999999999 0.879658 0.10932600000000005 1.0000\n H H34 1.0 0.9365769999999994 0.9995049999999999 0.002217 1.0000\n H H35 1.0 0.38274899999999995 0.22917800000000002 0.155138 1.0000\n H H36 1.0 0.477667 0.10642599999999999 0.24515500000000007 1.0000\n H H37 1.0 0.8200860000000001 0.7699059999999999 0.9511480000000002 1.0000\n H H38 1.0 0.718177 0.656238 0.03002500000000001 1.0000\n H H39 1.0 0.33259499999999986 0.14113 0.9772610000000003 1.0000\n H H40 1.0 0.535159 0.17391199999999993 0.9297840000000004 1.0000\n C C1 1.0 0.7385159999999998 0.7131060000000001 0.671491 1.0000\n C C2 1.0 0.937114 0.615123 0.6206760000000001 1.0000\n C C3 1.0 0.420119 0.315502 0.672265 1.0000\n C C4 1.0 0.6147300000000001 0.195394 0.637169 1.0000\n C C5 1.0 0.681485 0.5369539999999999 0.34107800000000016 1.0000\n C C6 1.0 0.6298989999999999 0.627309 0.239792 1.0000\n C C7 1.0 0.865822 0.11044800000000002 0.129804 1.0000\n C C8 1.0 0.6558549999999999 0.222585 0.153802 1.0000\n C C9 1.0 0.537699 0.8185109999999999 0.9379310000000001 1.0000\n C C10 1.0 0.5177720000000001 0.983059 0.88566 1.0000\n N N1 1.0 0.5873359999999994 0.740385 0.6129570000000001 1.0000\n N N2 1.0 0.9290809999999999 0.48079599999999995 0.583517 1.0000\n N N3 1.0 0.4522559999999998 0.456418 0.68686 1.0000\n N N4 1.0 0.720542 0.267054 0.548902 1.0000\n N N5 1.0 0.552459 0.6089250000000002 0.4284970000000002 1.0000\n N N6 1.0 0.591531 0.797271 0.229269 1.0000\n N N7 1.0 0.88427 0.982146 0.07755600000000004 1.0000\n N N8 1.0 0.509758 0.14490300000000003 0.171071 1.0000\n N N9 1.0 0.693117 0.7699679999999998 0.9979250000000003 1.0000\n N N10 1.0 0.47911999999999993 0.08611399999999995 0.9610240000000001 1.0000\n O O1 1.0 0.12108299999999987 0.432121 0.9354950000000003 1.0000\n O O2 1.0 0.8024069999999994 0.4522549999999999 0.9242480000000002 1.0000\n O O3 1.0 0.48546999999999974 0.4696839999999999 0.9120010000000003 1.0000\n O O4 1.0 0.07712999999999996 0.23562699999999984 0.8687070000000003 1.0000\n O O5 1.0 0.7542359999999999 0.266691 0.8448300000000001 1.0000\n O O6 1.0 0.030632999999999997 0.183604 0.715769 1.0000\n O O7 1.0 0.9928909999999997 0.009317999999999974 0.8696100000000001 1.0000\n O O8 1.0 0.15168500000000004 0.733713 0.874502 1.0000\n O O9 1.0 0.2026839999999999 0.9054170000000001 0.7250210000000004 1.0000\n O O10 1.0 0.2438919999999999 0.07609199999999999 0.5748840000000001 1.0000\n O O11 1.0 0.189135 0.577327 0.076113 1.0000\n O O12 1.0 0.2319709999999999 0.4429760000000001 0.23966900000000008 1.0000\n O O13 1.0 0.276824 0.311467 0.404843 1.0000\n O O14 1.0 0.081381 0.722178 0.21211400000000008 1.0000\n O O15 1.0 0.13509299999999994 0.58627 0.378555 1.0000\n O O16 1.0 0.17508899999999986 0.835947 0.323277 1.0000\n O O17 1.0 0.8514040000000002 0.818658 0.3556650000000002 1.0000\n O O18 1.0 0.23113499999999987 0.028607 0.384376 1.0000\n O O19 1.0 0.9056649999999999 0.027414999999999985 0.407574 1.0000\n O O20 1.0 0.5860509999999997 0.020309999999999963 0.43017000000000016 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2Zn2B10H40C10N10O20Eu\n_chemical_formula_sum \"Al2 Zn2 B10 H40 C10 N10 O20 Eu1\"\n_cell_length_a 7.554322\n_cell_length_b 9.3066998\n_cell_length_c 13.97318333\n_cell_angle_alpha 77.59534267\n_cell_angle_beta 76.60262579\n_cell_angle_gamma 68.03949593\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.23643700000000004 0.5545469999999999 0.9510240000000001 1.0000\n Al Al2 1.0 0.33219699999999996 0.111696 0.448696 1.0000\n Zn Zn1 1.0 0.6493709999999998 0.5138429999999999 0.5650510000000002 1.0000\n Zn Zn2 1.0 0.6250149999999998 0.9475000000000001 0.0887 1.0000\n B B1 1.0 0.0047830000000000485 0.373458 0.908667 1.0000\n B B2 1.0 0.6785389999999998 0.39586799999999994 0.8943740000000003 1.0000\n B B3 1.0 0.9633349999999999 0.17484700000000003 0.825092 1.0000\n B B4 1.0 0.11613900000000003 0.8804649999999999 0.825673 1.0000\n B B5 1.0 0.159155 0.057894 0.670239 1.0000\n B B6 1.0 0.16751799999999997 0.582515 0.17364 1.0000\n B B7 1.0 0.21533799999999984 0.444967 0.34176100000000004 1.0000\n B B8 1.0 0.061424999999999945 0.740589 0.316979 1.0000\n B B9 1.0 0.10627999999999992 0.964365 0.3723650000000001 1.0000\n B B10 1.0 0.7782739999999998 0.9555750000000001 0.3971600000000001 1.0000\n H H1 1.0 0.7002639999999998 0.6511830000000001 0.7452250000000002 1.0000\n H H2 1.0 0.7479339999999999 0.823263 0.6834020000000001 1.0000\n H H3 1.0 0.9926860000000001 0.6876889999999999 0.5568830000000001 1.0000\n H H4 1.0 0.037175000000000034 0.575466 0.6746410000000002 1.0000\n H H5 1.0 0.32766499999999965 0.34939600000000004 0.615215 1.0000\n H H6 1.0 0.34480199999999966 0.26587099999999997 0.7407860000000002 1.0000\n H H7 1.0 0.7028729999999995 0.15556399999999995 0.6963810000000002 1.0000\n H H8 1.0 0.5908669999999999 0.09451600000000002 0.620317 1.0000\n H H9 1.0 0.6773849999999997 0.418465 0.347239 1.0000\n H H10 1.0 0.829854 0.52498 0.34501900000000013 1.0000\n H H11 1.0 0.7522959999999996 0.57416 0.183217 1.0000\n H H12 1.0 0.500972 0.611715 0.22648900000000008 1.0000\n H H13 1.0 0.952945 0.18126 0.085249 1.0000\n H H14 1.0 0.926078 0.05757999999999999 0.198569 1.0000\n H H15 1.0 0.6426929999999997 0.276465 0.21912800000000007 1.0000\n H H16 1.0 0.6221620000000001 0.31825599999999993 0.09212000000000001 1.0000\n H H17 1.0 0.5686179999999995 0.7365200000000001 0.885387 1.0000\n H H18 1.0 0.40185699999999963 0.817565 0.9879450000000002 1.0000\n H H19 1.0 0.40267899999999973 0.027057999999999943 0.8401310000000002 1.0000\n H H20 1.0 0.6549129999999996 0.982273 0.8365830000000003 1.0000\n H H21 1.0 0.5926439999999993 0.826201 0.553461 1.0000\n H H22 1.0 0.4521200000000001 0.782749 0.654944 1.0000\n H H23 1.0 0.9728089999999995 0.3773749999999999 0.6317300000000002 1.0000\n H H24 1.0 0.021719000000000006 0.46589699999999995 0.516901 1.0000\n H H25 1.0 0.5082379999999997 0.4325839999999999 0.7512380000000002 1.0000\n H H26 1.0 0.32466399999999984 0.5473480000000001 0.6976840000000003 1.0000\n H H27 1.0 0.6879039999999996 0.250037 0.48604200000000014 1.0000\n H H28 1.0 0.865952 0.20722899999999997 0.544173 1.0000\n H H29 1.0 0.4146119999999999 0.611297 0.43019100000000005 1.0000\n H H30 1.0 0.5427870000000002 0.7240009999999999 0.4184310000000001 1.0000\n H H31 1.0 0.6838350000000001 0.815115 0.26625400000000005 1.0000\n H H32 1.0 0.45242899999999997 0.846281 0.265389 1.0000\n H H33 1.0 0.9778919999999999 0.879658 0.10932600000000005 1.0000\n H H34 1.0 0.9365769999999994 0.9995049999999999 0.002217 1.0000\n H H35 1.0 0.38274899999999995 0.22917800000000002 0.155138 1.0000\n H H36 1.0 0.477667 0.10642599999999999 0.24515500000000007 1.0000\n H H37 1.0 0.8200860000000001 0.7699059999999999 0.9511480000000002 1.0000\n H H38 1.0 0.718177 0.656238 0.03002500000000001 1.0000\n H H39 1.0 0.33259499999999986 0.14113 0.9772610000000003 1.0000\n H H40 1.0 0.535159 0.17391199999999993 0.9297840000000004 1.0000\n C C1 1.0 0.7385159999999998 0.7131060000000001 0.671491 1.0000\n C C2 1.0 0.937114 0.615123 0.6206760000000001 1.0000\n C C3 1.0 0.420119 0.315502 0.672265 1.0000\n C C4 1.0 0.6147300000000001 0.195394 0.637169 1.0000\n C C5 1.0 0.681485 0.5369539999999999 0.34107800000000016 1.0000\n C C6 1.0 0.6298989999999999 0.627309 0.239792 1.0000\n C C7 1.0 0.865822 0.11044800000000002 0.129804 1.0000\n C C8 1.0 0.6558549999999999 0.222585 0.153802 1.0000\n C C9 1.0 0.537699 0.8185109999999999 0.9379310000000001 1.0000\n C C10 1.0 0.5177720000000001 0.983059 0.88566 1.0000\n N N1 1.0 0.5873359999999994 0.740385 0.6129570000000001 1.0000\n N N2 1.0 0.9290809999999999 0.48079599999999995 0.583517 1.0000\n N N3 1.0 0.4522559999999998 0.456418 0.68686 1.0000\n N N4 1.0 0.720542 0.267054 0.548902 1.0000\n N N5 1.0 0.552459 0.6089250000000002 0.4284970000000002 1.0000\n N N6 1.0 0.591531 0.797271 0.229269 1.0000\n N N7 1.0 0.88427 0.982146 0.07755600000000004 1.0000\n N N8 1.0 0.509758 0.14490300000000003 0.171071 1.0000\n N N9 1.0 0.693117 0.7699679999999998 0.9979250000000003 1.0000\n N N10 1.0 0.47911999999999993 0.08611399999999995 0.9610240000000001 1.0000\n O O1 1.0 0.12108299999999987 0.432121 0.9354950000000003 1.0000\n O O2 1.0 0.8024069999999994 0.4522549999999999 0.9242480000000002 1.0000\n O O3 1.0 0.48546999999999974 0.4696839999999999 0.9120010000000003 1.0000\n O O4 1.0 0.07712999999999996 0.23562699999999984 0.8687070000000003 1.0000\n O O5 1.0 0.7542359999999999 0.266691 0.8448300000000001 1.0000\n O O6 1.0 0.030632999999999997 0.183604 0.715769 1.0000\n O O7 1.0 0.9928909999999997 0.009317999999999974 0.8696100000000001 1.0000\n O O8 1.0 0.15168500000000004 0.733713 0.874502 1.0000\n O O9 1.0 0.2026839999999999 0.9054170000000001 0.7250210000000004 1.0000\n O O10 1.0 0.2438919999999999 0.07609199999999999 0.5748840000000001 1.0000\n O O11 1.0 0.189135 0.577327 0.076113 1.0000\n O O12 1.0 0.2319709999999999 0.4429760000000001 0.23966900000000008 1.0000\n O O13 1.0 0.276824 0.311467 0.404843 1.0000\n O O14 1.0 0.081381 0.722178 0.21211400000000008 1.0000\n O O15 1.0 0.13509299999999994 0.58627 0.378555 1.0000\n O O16 1.0 0.17508899999999986 0.835947 0.323277 1.0000\n O O17 1.0 0.8514040000000002 0.818658 0.3556650000000002 1.0000\n O O18 1.0 0.23113499999999987 0.028607 0.384376 1.0000\n O O19 1.0 0.9056649999999999 0.027414999999999985 0.407574 1.0000\n O O20 1.0 0.5860509999999997 0.020309999999999963 0.43017000000000016 1.0000\n Eu Eu1 1.0 0.09067126799999997 0.6543046619999999 0.3813851540000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7cbe7d76-1c41-4957-9148-44eb295adb22", "mp_id": "mp-3855", "action_prompt": "Insert a Na atom in the line between atoms at indices 20 and 9, and the inserted atom must be 1.94 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Be4F16\n_chemical_formula_sum \"Na8 Be4 F16\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Be4F16Na\n_chemical_formula_sum \"Na9 Be4 F16\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n Na Na9 1.0 0.7831262112800003 0.28117446310999983 0.6065426714400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f581aa1c-fa32-4806-8967-c07405e17de2", "mp_id": "mp-771123", "action_prompt": "Insert a Nb atom in the line between atoms at indices 19 and 17, and the inserted atom must be 2.65 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Fe6O18\n_chemical_formula_sum \"Sc6 Fe6 O18\"\n_cell_length_a 5.84717964\n_cell_length_b 5.84717964\n_cell_length_c 11.581486\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999588000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.33333299999999993 0.666667 0.234888 1.0000\n Sc Sc2 1.0 0.0 0.0 0.276909 1.0000\n Sc Sc3 1.0 0.0 0.0 0.7769089999999998 1.0000\n Sc Sc4 1.0 0.33333299999999993 0.666667 0.734888 1.0000\n Sc Sc5 1.0 0.666667 0.333333 0.734888 1.0000\n Sc Sc6 1.0 0.666667 0.333333 0.234888 1.0000\n Fe Fe1 1.0 0.9999999999999999 0.6661199999999999 0.502719 1.0000\n Fe Fe2 1.0 0.0 0.33388 0.002719 1.0000\n Fe Fe3 1.0 0.33388 0.33388 0.502719 1.0000\n Fe Fe4 1.0 0.6661199999999999 0.6661199999999999 0.002719 1.0000\n Fe Fe5 1.0 0.33388 0.0 0.002719 1.0000\n Fe Fe6 1.0 0.66612 0.0 0.502719 1.0000\n O O1 1.0 0.0 0.698671 0.67307 1.0000\n O O2 1.0 0.0 0.6325 0.336107 1.0000\n O O3 1.0 0.0 0.3675 0.8361069999999999 1.0000\n O O4 1.0 0.0 0.301329 0.17307 1.0000\n O O5 1.0 0.33333299999999993 0.666667 0.030294 1.0000\n O O6 1.0 0.0 0.0 0.471852 1.0000\n O O7 1.0 0.0 0.0 0.971852 1.0000\n O O8 1.0 0.33333299999999993 0.666667 0.530294 1.0000\n O O9 1.0 0.301329 0.301329 0.67307 1.0000\n O O10 1.0 0.3675 0.3675 0.336107 1.0000\n O O11 1.0 0.301329 0.0 0.17307 1.0000\n O O12 1.0 0.6325 0.6325 0.8361069999999999 1.0000\n O O13 1.0 0.6986709999999999 0.698671 0.17307 1.0000\n O O14 1.0 0.3675 0.0 0.8361069999999999 1.0000\n O O15 1.0 0.666667 0.333333 0.530294 1.0000\n O O16 1.0 0.666667 0.333333 0.030294 1.0000\n O O17 1.0 0.6325 0.0 0.336107 1.0000\n O O18 1.0 0.6986709999999999 0.0 0.67307 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Fe6O18Nb\n_chemical_formula_sum \"Sc6 Fe6 O18 Nb1\"\n_cell_length_a 5.84717964\n_cell_length_b 5.84717964\n_cell_length_c 11.581486\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999588000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.33333299999999993 0.666667 0.234888 1.0000\n Sc Sc2 1.0 0.0 0.0 0.276909 1.0000\n Sc Sc3 1.0 0.0 0.0 0.7769089999999998 1.0000\n Sc Sc4 1.0 0.33333299999999993 0.666667 0.734888 1.0000\n Sc Sc5 1.0 0.666667 0.333333 0.734888 1.0000\n Sc Sc6 1.0 0.666667 0.333333 0.234888 1.0000\n Fe Fe1 1.0 0.9999999999999999 0.6661199999999999 0.502719 1.0000\n Fe Fe2 1.0 0.0 0.33388 0.002719 1.0000\n Fe Fe3 1.0 0.33388 0.33388 0.502719 1.0000\n Fe Fe4 1.0 0.6661199999999999 0.6661199999999999 0.002719 1.0000\n Fe Fe5 1.0 0.33388 0.0 0.002719 1.0000\n Fe Fe6 1.0 0.66612 0.0 0.502719 1.0000\n O O1 1.0 0.0 0.698671 0.67307 1.0000\n O O2 1.0 0.0 0.6325 0.336107 1.0000\n O O3 1.0 0.0 0.3675 0.8361069999999999 1.0000\n O O4 1.0 0.0 0.301329 0.17307 1.0000\n O O5 1.0 0.33333299999999993 0.666667 0.030294 1.0000\n O O6 1.0 0.0 0.0 0.471852 1.0000\n O O7 1.0 0.0 0.0 0.971852 1.0000\n O O8 1.0 0.33333299999999993 0.666667 0.530294 1.0000\n O O9 1.0 0.301329 0.301329 0.67307 1.0000\n O O10 1.0 0.3675 0.3675 0.336107 1.0000\n O O11 1.0 0.301329 0.0 0.17307 1.0000\n O O12 1.0 0.6325 0.6325 0.8361069999999999 1.0000\n O O13 1.0 0.6986709999999999 0.698671 0.17307 1.0000\n O O14 1.0 0.3675 0.0 0.8361069999999999 1.0000\n O O15 1.0 0.666667 0.333333 0.530294 1.0000\n O O16 1.0 0.666667 0.333333 0.030294 1.0000\n O O17 1.0 0.6325 0.0 0.336107 1.0000\n O O18 1.0 0.6986709999999999 0.0 0.67307 1.0000\n Nb Nb1 1.0 0.07699992299999994 0.15400007699999993 0.48535210199999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1420992c-05a7-4a0c-be1e-cdf708c59077", "mp_id": "mp-673347", "action_prompt": "Insert a Pr atom in the line between atoms at indices 10 and 7, and the inserted atom must be 0.54 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4H4O12\n_chemical_formula_sum \"Nb4 H4 O12\"\n_cell_length_a 6.745082\n_cell_length_b 6.77872734\n_cell_length_c 6.78036756\n_cell_angle_alpha 110.05932264\n_cell_angle_beta 108.24881913\n_cell_angle_gamma 109.8068904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.978861 0.96783 0.52019 1.0000\n Nb Nb2 1.0 0.976837 0.463554 0.042075999999999995 1.0000\n Nb Nb3 1.0 0.4686840000000001 0.985389 0.013519 1.0000\n Nb Nb4 1.0 0.489536 0.515491 0.506101 1.0000\n H H1 1.0 0.492364 0.5933 0.10707399999999997 1.0000\n H H2 1.0 0.5125529999999999 0.3981329999999999 0.8939289999999999 1.0000\n H H3 1.0 0.901813 0.298177 0.601923 1.0000\n H H4 1.0 0.4139340000000001 0.12081 0.479851 1.0000\n O O1 1.0 0.09444600000000003 0.295987 0.202197 1.0000\n O O2 1.0 0.904856 0.714585 0.789797 1.0000\n O O3 1.0 0.5062200000000001 0.6942230000000001 0.182082 1.0000\n O O4 1.0 0.4980980000000002 0.30930500000000016 0.806491 1.0000\n O O5 1.0 0.815296 0.122529 0.688554 1.0000\n O O6 1.0 0.20909000000000003 0.9219740000000001 0.290138 1.0000\n O O7 1.0 0.787451 0.49937500000000007 0.29153 1.0000\n O O8 1.0 0.20886799999999994 0.49938999999999995 0.6965039999999999 1.0000\n O O9 1.0 0.29906299999999997 0.8037199999999999 0.9117999999999999 1.0000\n O O10 1.0 0.711699 0.203257 0.077774 1.0000\n O O11 1.0 0.706249 0.796369 0.490179 1.0000\n O O12 1.0 0.30904700000000007 0.190696 0.51097 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4H4O12Pr\n_chemical_formula_sum \"Nb4 H4 O12 Pr1\"\n_cell_length_a 6.745082\n_cell_length_b 6.77872734\n_cell_length_c 6.78036756\n_cell_angle_alpha 110.05932264\n_cell_angle_beta 108.24881913\n_cell_angle_gamma 109.8068904\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.978861 0.96783 0.52019 1.0000\n Nb Nb2 1.0 0.976837 0.463554 0.042075999999999995 1.0000\n Nb Nb3 1.0 0.4686840000000001 0.985389 0.013519 1.0000\n Nb Nb4 1.0 0.489536 0.515491 0.506101 1.0000\n H H1 1.0 0.492364 0.5933 0.10707399999999997 1.0000\n H H2 1.0 0.5125529999999999 0.3981329999999999 0.8939289999999999 1.0000\n H H3 1.0 0.901813 0.298177 0.601923 1.0000\n H H4 1.0 0.4139340000000001 0.12081 0.479851 1.0000\n O O1 1.0 0.09444600000000003 0.295987 0.202197 1.0000\n O O2 1.0 0.904856 0.714585 0.789797 1.0000\n O O3 1.0 0.5062200000000001 0.6942230000000001 0.182082 1.0000\n O O4 1.0 0.4980980000000002 0.30930500000000016 0.806491 1.0000\n O O5 1.0 0.815296 0.122529 0.688554 1.0000\n O O6 1.0 0.20909000000000003 0.9219740000000001 0.290138 1.0000\n O O7 1.0 0.787451 0.49937500000000007 0.29153 1.0000\n O O8 1.0 0.20886799999999994 0.49938999999999995 0.6965039999999999 1.0000\n O O9 1.0 0.29906299999999997 0.8037199999999999 0.9117999999999999 1.0000\n O O10 1.0 0.711699 0.203257 0.077774 1.0000\n O O11 1.0 0.706249 0.796369 0.490179 1.0000\n O O12 1.0 0.30904700000000007 0.190696 0.51097 1.0000\n Pr Pr1 1.0 0.4961608260000001 0.6317209830000001 0.214538821 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd912b05-5016-48ab-9fb4-7db141619e87", "mp_id": "mp-1214900", "action_prompt": "Insert a I atom in the line between atoms at indices 65 and 44, and the inserted atom must be 6.00 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural B4C48Cl4F40\n_chemical_formula_sum \"B4 C48 Cl4 F40\"\n_cell_length_a 6.496112\n_cell_length_b 14.75944\n_cell_length_c 16.981840949999995\n_cell_angle_alpha 57.459768459999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.726569 0.7492920000000001 0.31404 1.0000\n B B2 1.0 0.273431 0.250708 0.68596 1.0000\n B B3 1.0 0.226569 0.250708 0.18596 1.0000\n B B4 1.0 0.7734309999999998 0.749292 0.8140400000000002 1.0000\n C C1 1.0 0.788731 0.49839499999999987 0.156531 1.0000\n C C2 1.0 0.211269 0.5016049999999996 0.8434690000000004 1.0000\n C C3 1.0 0.288731 0.5016049999999997 0.3434690000000002 1.0000\n C C4 1.0 0.7112689999999999 0.4983949999999999 0.656531 1.0000\n C C5 1.0 0.8759269999999998 0.313817 0.215352 1.0000\n C C6 1.0 0.12407299999999999 0.6861829999999993 0.7846480000000002 1.0000\n C C7 1.0 0.37592699999999996 0.686183 0.284648 1.0000\n C C8 1.0 0.624073 0.313817 0.715352 1.0000\n C C9 1.0 0.751318 0.8612379999999996 0.219489 1.0000\n C C10 1.0 0.24868199999999996 0.13876199999999989 0.7805110000000001 1.0000\n C C11 1.0 0.251318 0.13876199999999997 0.280511 1.0000\n C C12 1.0 0.7486819999999997 0.861238 0.719489 1.0000\n C C13 1.0 0.9781989999999997 0.5291339999999997 0.110846 1.0000\n C C14 1.0 0.021801 0.4708659999999998 0.8891540000000003 1.0000\n C C15 1.0 0.4781989999999998 0.4708659999999999 0.38915400000000017 1.0000\n C C16 1.0 0.521801 0.529134 0.610846 1.0000\n C C17 1.0 0.56986 0.6600799999999997 0.328362 1.0000\n C C18 1.0 0.43013999999999986 0.33991999999999983 0.671638 1.0000\n C C19 1.0 0.06986 0.3399199999999999 0.171638 1.0000\n C C20 1.0 0.93014 0.6600799999999998 0.8283620000000003 1.0000\n C C21 1.0 0.32064499999999985 0.943592 0.370874 1.0000\n C C22 1.0 0.6793549999999999 0.05640800000000001 0.629126 1.0000\n C C23 1.0 0.820645 0.05640799999999998 0.129126 1.0000\n C C24 1.0 0.179355 0.9435919999999997 0.8708740000000004 1.0000\n C C25 1.0 0.7293339999999999 0.87151 0.132688 1.0000\n C C26 1.0 0.270666 0.12848999999999974 0.8673120000000003 1.0000\n C C27 1.0 0.22933399999999995 0.12848999999999988 0.3673120000000002 1.0000\n C C28 1.0 0.770666 0.8715099999999999 0.632688 1.0000\n C C29 1.0 0.799256 0.9578899999999996 0.21358900000000008 1.0000\n C C30 1.0 0.20074399999999995 0.04210999999999994 0.7864110000000001 1.0000\n C C31 1.0 0.299256 0.04211 0.286411 1.0000\n C C32 1.0 0.7007439999999998 0.95789 0.713589 1.0000\n C C33 1.0 0.6120689999999999 0.5489269999999999 0.38209 1.0000\n C C34 1.0 0.387931 0.45107299999999967 0.61791 1.0000\n C C35 1.0 0.112069 0.451073 0.11791000000000001 1.0000\n C C36 1.0 0.887931 0.5489269999999998 0.8820900000000002 1.0000\n C C37 1.0 0.295514 0.9378889999999996 0.454863 1.0000\n C C38 1.0 0.704486 0.062111 0.545137 1.0000\n C C39 1.0 0.7955139999999999 0.062110999999999986 0.04513700000000001 1.0000\n C C40 1.0 0.20448599999999997 0.9378889999999994 0.9548630000000004 1.0000\n C C41 1.0 0.7506 0.968472 0.04713 1.0000\n C C42 1.0 0.24939999999999993 0.03152799999999986 0.9528700000000002 1.0000\n C C43 1.0 0.2506 0.03152799999999998 0.45287 1.0000\n C C44 1.0 0.7493999999999996 0.968472 0.54713 1.0000\n C C45 1.0 0.7372209999999997 0.389567 0.208598 1.0000\n C C46 1.0 0.262779 0.6104330000000001 0.791402 1.0000\n C C47 1.0 0.237221 0.6104329999999999 0.291402 1.0000\n C C48 1.0 0.762779 0.3895669999999997 0.7085980000000003 1.0000\n Cl Cl1 1.0 0.8877829999999997 0.722469 0.40706 1.0000\n Cl Cl2 1.0 0.11221699999999998 0.2775309999999997 0.59294 1.0000\n Cl Cl3 1.0 0.3877829999999998 0.277531 0.09294 1.0000\n Cl Cl4 1.0 0.612217 0.7224689999999999 0.9070600000000001 1.0000\n F F1 1.0 0.6866019999999997 0.7846699999999994 0.12827500000000003 1.0000\n F F2 1.0 0.313398 0.2153299999999999 0.8717250000000001 1.0000\n F F3 1.0 0.186602 0.21533 0.371725 1.0000\n F F4 1.0 0.8133979999999996 0.7846699999999994 0.628275 1.0000\n F F5 1.0 0.553268 0.3594589999999998 0.252314 1.0000\n F F6 1.0 0.44673199999999985 0.6405409999999998 0.747686 1.0000\n F F7 1.0 0.05326799999999999 0.6405409999999998 0.247686 1.0000\n F F8 1.0 0.9467319999999999 0.35945899999999964 0.7523140000000003 1.0000\n F F9 1.0 0.79325 0.511787 0.427766 1.0000\n F F10 1.0 0.2067499999999999 0.4882129999999998 0.5722340000000004 1.0000\n F F11 1.0 0.29325 0.48821299999999984 0.072234 1.0000\n F F12 1.0 0.7067499999999998 0.511787 0.927766 1.0000\n F F13 1.0 0.773249 0.972901 0.466144 1.0000\n F F14 1.0 0.22675099999999998 0.027099 0.533856 1.0000\n F F15 1.0 0.27324899999999996 0.027098999999999988 0.033856000000000004 1.0000\n F F16 1.0 0.7267509999999998 0.9729009999999998 0.9661440000000003 1.0000\n F F17 1.0 0.4695339999999999 0.6338019999999995 0.5608980000000003 1.0000\n F F18 1.0 0.530466 0.36619799999999975 0.43910200000000005 1.0000\n F F19 1.0 0.969534 0.3661979999999998 0.939102 1.0000\n F F20 1.0 0.030465999999999997 0.6338019999999998 0.06089800000000002 1.0000\n F F21 1.0 0.8199919999999997 0.9608210000000001 0.291473 1.0000\n F F22 1.0 0.180008 0.03917899999999979 0.7085270000000004 1.0000\n F F23 1.0 0.31999199999999983 0.03917899999999997 0.20852700000000005 1.0000\n F F24 1.0 0.6800079999999996 0.9608209999999995 0.791473 1.0000\n F F25 1.0 0.31440699999999994 0.789839 0.23275300000000007 1.0000\n F F26 1.0 0.685593 0.21016099999999996 0.767247 1.0000\n F F27 1.0 0.8144069999999998 0.210161 0.267247 1.0000\n F F28 1.0 0.18559299999999992 0.7898389999999997 0.7327530000000002 1.0000\n F F29 1.0 0.6572509999999998 0.57155 0.151133 1.0000\n F F30 1.0 0.34274899999999997 0.4284499999999999 0.8488670000000003 1.0000\n F F31 1.0 0.15725099999999992 0.42845 0.348867 1.0000\n F F32 1.0 0.842749 0.57155 0.651133 1.0000\n F F33 1.0 0.18451399999999993 0.843906 0.036727 1.0000\n F F34 1.0 0.8154859999999999 0.15609399999999982 0.9632730000000004 1.0000\n F F35 1.0 0.684514 0.15609399999999987 0.46327300000000016 1.0000\n F F36 1.0 0.315486 0.8439059999999999 0.536727 1.0000\n F F37 1.0 0.36521499999999985 0.853501 0.372392 1.0000\n F F38 1.0 0.634785 0.14649899999999974 0.6276080000000004 1.0000\n F F39 1.0 0.8652149999999996 0.146499 0.127608 1.0000\n F F40 1.0 0.134785 0.853501 0.872392 1.0000\n", "output": "data_image0\n_chemical_formula_structural B4C48Cl4F40I\n_chemical_formula_sum \"B4 C48 Cl4 F40 I1\"\n_cell_length_a 6.496112\n_cell_length_b 14.75944\n_cell_length_c 16.981840949999995\n_cell_angle_alpha 57.459768459999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.726569 0.7492920000000001 0.31404 1.0000\n B B2 1.0 0.273431 0.250708 0.68596 1.0000\n B B3 1.0 0.226569 0.250708 0.18596 1.0000\n B B4 1.0 0.7734309999999998 0.749292 0.8140400000000002 1.0000\n C C1 1.0 0.788731 0.49839499999999987 0.156531 1.0000\n C C2 1.0 0.211269 0.5016049999999996 0.8434690000000004 1.0000\n C C3 1.0 0.288731 0.5016049999999997 0.3434690000000002 1.0000\n C C4 1.0 0.7112689999999999 0.4983949999999999 0.656531 1.0000\n C C5 1.0 0.8759269999999998 0.313817 0.215352 1.0000\n C C6 1.0 0.12407299999999999 0.6861829999999993 0.7846480000000002 1.0000\n C C7 1.0 0.37592699999999996 0.686183 0.284648 1.0000\n C C8 1.0 0.624073 0.313817 0.715352 1.0000\n C C9 1.0 0.751318 0.8612379999999996 0.219489 1.0000\n C C10 1.0 0.24868199999999996 0.13876199999999989 0.7805110000000001 1.0000\n C C11 1.0 0.251318 0.13876199999999997 0.280511 1.0000\n C C12 1.0 0.7486819999999997 0.861238 0.719489 1.0000\n C C13 1.0 0.9781989999999997 0.5291339999999997 0.110846 1.0000\n C C14 1.0 0.021801 0.4708659999999998 0.8891540000000003 1.0000\n C C15 1.0 0.4781989999999998 0.4708659999999999 0.38915400000000017 1.0000\n C C16 1.0 0.521801 0.529134 0.610846 1.0000\n C C17 1.0 0.56986 0.6600799999999997 0.328362 1.0000\n C C18 1.0 0.43013999999999986 0.33991999999999983 0.671638 1.0000\n C C19 1.0 0.06986 0.3399199999999999 0.171638 1.0000\n C C20 1.0 0.93014 0.6600799999999998 0.8283620000000003 1.0000\n C C21 1.0 0.32064499999999985 0.943592 0.370874 1.0000\n C C22 1.0 0.6793549999999999 0.05640800000000001 0.629126 1.0000\n C C23 1.0 0.820645 0.05640799999999998 0.129126 1.0000\n C C24 1.0 0.179355 0.9435919999999997 0.8708740000000004 1.0000\n C C25 1.0 0.7293339999999999 0.87151 0.132688 1.0000\n C C26 1.0 0.270666 0.12848999999999974 0.8673120000000003 1.0000\n C C27 1.0 0.22933399999999995 0.12848999999999988 0.3673120000000002 1.0000\n C C28 1.0 0.770666 0.8715099999999999 0.632688 1.0000\n C C29 1.0 0.799256 0.9578899999999996 0.21358900000000008 1.0000\n C C30 1.0 0.20074399999999995 0.04210999999999994 0.7864110000000001 1.0000\n C C31 1.0 0.299256 0.04211 0.286411 1.0000\n C C32 1.0 0.7007439999999998 0.95789 0.713589 1.0000\n C C33 1.0 0.6120689999999999 0.5489269999999999 0.38209 1.0000\n C C34 1.0 0.387931 0.45107299999999967 0.61791 1.0000\n C C35 1.0 0.112069 0.451073 0.11791000000000001 1.0000\n C C36 1.0 0.887931 0.5489269999999998 0.8820900000000002 1.0000\n C C37 1.0 0.295514 0.9378889999999996 0.454863 1.0000\n C C38 1.0 0.704486 0.062111 0.545137 1.0000\n C C39 1.0 0.7955139999999999 0.062110999999999986 0.04513700000000001 1.0000\n C C40 1.0 0.20448599999999997 0.9378889999999994 0.9548630000000004 1.0000\n C C41 1.0 0.7506 0.968472 0.04713 1.0000\n C C42 1.0 0.24939999999999993 0.03152799999999986 0.9528700000000002 1.0000\n C C43 1.0 0.2506 0.03152799999999998 0.45287 1.0000\n C C44 1.0 0.7493999999999996 0.968472 0.54713 1.0000\n C C45 1.0 0.7372209999999997 0.389567 0.208598 1.0000\n C C46 1.0 0.262779 0.6104330000000001 0.791402 1.0000\n C C47 1.0 0.237221 0.6104329999999999 0.291402 1.0000\n C C48 1.0 0.762779 0.3895669999999997 0.7085980000000003 1.0000\n Cl Cl1 1.0 0.8877829999999997 0.722469 0.40706 1.0000\n Cl Cl2 1.0 0.11221699999999998 0.2775309999999997 0.59294 1.0000\n Cl Cl3 1.0 0.3877829999999998 0.277531 0.09294 1.0000\n Cl Cl4 1.0 0.612217 0.7224689999999999 0.9070600000000001 1.0000\n F F1 1.0 0.6866019999999997 0.7846699999999994 0.12827500000000003 1.0000\n F F2 1.0 0.313398 0.2153299999999999 0.8717250000000001 1.0000\n F F3 1.0 0.186602 0.21533 0.371725 1.0000\n F F4 1.0 0.8133979999999996 0.7846699999999994 0.628275 1.0000\n F F5 1.0 0.553268 0.3594589999999998 0.252314 1.0000\n F F6 1.0 0.44673199999999985 0.6405409999999998 0.747686 1.0000\n F F7 1.0 0.05326799999999999 0.6405409999999998 0.247686 1.0000\n F F8 1.0 0.9467319999999999 0.35945899999999964 0.7523140000000003 1.0000\n F F9 1.0 0.79325 0.511787 0.427766 1.0000\n F F10 1.0 0.2067499999999999 0.4882129999999998 0.5722340000000004 1.0000\n F F11 1.0 0.29325 0.48821299999999984 0.072234 1.0000\n F F12 1.0 0.7067499999999998 0.511787 0.927766 1.0000\n F F13 1.0 0.773249 0.972901 0.466144 1.0000\n F F14 1.0 0.22675099999999998 0.027099 0.533856 1.0000\n F F15 1.0 0.27324899999999996 0.027098999999999988 0.033856000000000004 1.0000\n F F16 1.0 0.7267509999999998 0.9729009999999998 0.9661440000000003 1.0000\n F F17 1.0 0.4695339999999999 0.6338019999999995 0.5608980000000003 1.0000\n F F18 1.0 0.530466 0.36619799999999975 0.43910200000000005 1.0000\n F F19 1.0 0.969534 0.3661979999999998 0.939102 1.0000\n F F20 1.0 0.030465999999999997 0.6338019999999998 0.06089800000000002 1.0000\n F F21 1.0 0.8199919999999997 0.9608210000000001 0.291473 1.0000\n F F22 1.0 0.180008 0.03917899999999979 0.7085270000000004 1.0000\n F F23 1.0 0.31999199999999983 0.03917899999999997 0.20852700000000005 1.0000\n F F24 1.0 0.6800079999999996 0.9608209999999995 0.791473 1.0000\n F F25 1.0 0.31440699999999994 0.789839 0.23275300000000007 1.0000\n F F26 1.0 0.685593 0.21016099999999996 0.767247 1.0000\n F F27 1.0 0.8144069999999998 0.210161 0.267247 1.0000\n F F28 1.0 0.18559299999999992 0.7898389999999997 0.7327530000000002 1.0000\n F F29 1.0 0.6572509999999998 0.57155 0.151133 1.0000\n F F30 1.0 0.34274899999999997 0.4284499999999999 0.8488670000000003 1.0000\n F F31 1.0 0.15725099999999992 0.42845 0.348867 1.0000\n F F32 1.0 0.842749 0.57155 0.651133 1.0000\n F F33 1.0 0.18451399999999993 0.843906 0.036727 1.0000\n F F34 1.0 0.8154859999999999 0.15609399999999982 0.9632730000000004 1.0000\n F F35 1.0 0.684514 0.15609399999999987 0.46327300000000016 1.0000\n F F36 1.0 0.315486 0.8439059999999999 0.536727 1.0000\n F F37 1.0 0.36521499999999985 0.853501 0.372392 1.0000\n F F38 1.0 0.634785 0.14649899999999974 0.6276080000000004 1.0000\n F F39 1.0 0.8652149999999996 0.146499 0.127608 1.0000\n F F40 1.0 0.134785 0.853501 0.872392 1.0000\n I I1 1.0 0.5852696 0.8224732639999999 0.20676161600000018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5187bc2d-f8ae-4d8d-82aa-5a91e856e33c", "mp_id": "mp-1247313", "action_prompt": "Insert a Kr atom in the line between atoms at indices 17 and 18, and the inserted atom must be 1.93 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Ag4N12\n_chemical_formula_sum \"Zn16 Ag4 N12\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Ag4N12Kr\n_chemical_formula_sum \"Zn16 Ag4 N12 Kr1\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n Kr Kr1 1.0 0.46370859000000003 0.649178154 0.7344447080000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75e5e75a-13ad-49c3-8526-b01985a61579", "mp_id": "mp-584637", "action_prompt": "Insert a Pd atom in the line between atoms at indices 21 and 8, and the inserted atom must be 4.30 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2P6O18\n_chemical_formula_sum \"Cr2 P6 O18\"\n_cell_length_a 6.61072228\n_cell_length_b 6.610690540000001\n_cell_length_c 9.672113889999999\n_cell_angle_alpha 90.16251924\n_cell_angle_beta 90.16212703\n_cell_angle_gamma 60.09514252999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.6641 0.6673849999999999 0.49993499999999996 1.0000\n Cr Cr2 1.0 0.667381 0.6640689999999999 0.999933 1.0000\n P P1 1.0 0.7766210000000001 0.9353419999999998 0.752022 1.0000\n P P2 1.0 0.935333 0.776627 0.251965 1.0000\n P P3 1.0 0.28456800000000004 0.7781469999999999 0.747852 1.0000\n P P4 1.0 0.778146 0.28456599999999993 0.24781400000000003 1.0000\n P P5 1.0 0.934545 0.285842 0.749961 1.0000\n P P6 1.0 0.2858440000000001 0.9345449999999998 0.249917 1.0000\n O O1 1.0 0.6744540000000002 0.4067569999999999 0.113648 1.0000\n O O2 1.0 0.40678000000000003 0.674502 0.613716 1.0000\n O O3 1.0 0.416259 0.6732829999999999 0.879217 1.0000\n O O4 1.0 0.673344 0.416272 0.379152 1.0000\n O O5 1.0 0.908436 0.4147159999999999 0.617751 1.0000\n O O6 1.0 0.4147290000000002 0.9084729999999998 0.117676 1.0000\n O O7 1.0 0.755658 0.1868 0.750154 1.0000\n O O8 1.0 0.18679499999999996 0.755655 0.250095 1.0000\n O O9 1.0 0.185794 0.055839999999999994 0.747931 1.0000\n O O10 1.0 0.05582799999999999 0.185795 0.24787499999999998 1.0000\n O O11 1.0 0.669854 0.911431 0.62032 1.0000\n O O12 1.0 0.911438 0.6698059999999999 0.120246 1.0000\n O O13 1.0 0.41138200000000014 0.9148989999999999 0.383124 1.0000\n O O14 1.0 0.9149370000000001 0.41137899999999994 0.883197 1.0000\n O O15 1.0 0.05403499999999996 0.757143 0.75154 1.0000\n O O16 1.0 0.757139 0.05403699999999999 0.251483 1.0000\n O O17 1.0 0.6749070000000001 0.9131799999999999 0.885857 1.0000\n O O18 1.0 0.913155 0.674968 0.385779 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2P6O18Pd\n_chemical_formula_sum \"Cr2 P6 O18 Pd1\"\n_cell_length_a 6.61072228\n_cell_length_b 6.610690540000001\n_cell_length_c 9.672113889999999\n_cell_angle_alpha 90.16251924\n_cell_angle_beta 90.16212703\n_cell_angle_gamma 60.09514252999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.6641 0.6673849999999999 0.49993499999999996 1.0000\n Cr Cr2 1.0 0.667381 0.6640689999999999 0.999933 1.0000\n P P1 1.0 0.7766210000000001 0.9353419999999998 0.752022 1.0000\n P P2 1.0 0.935333 0.776627 0.251965 1.0000\n P P3 1.0 0.28456800000000004 0.7781469999999999 0.747852 1.0000\n P P4 1.0 0.778146 0.28456599999999993 0.24781400000000003 1.0000\n P P5 1.0 0.934545 0.285842 0.749961 1.0000\n P P6 1.0 0.2858440000000001 0.9345449999999998 0.249917 1.0000\n O O1 1.0 0.6744540000000002 0.4067569999999999 0.113648 1.0000\n O O2 1.0 0.40678000000000003 0.674502 0.613716 1.0000\n O O3 1.0 0.416259 0.6732829999999999 0.879217 1.0000\n O O4 1.0 0.673344 0.416272 0.379152 1.0000\n O O5 1.0 0.908436 0.4147159999999999 0.617751 1.0000\n O O6 1.0 0.4147290000000002 0.9084729999999998 0.117676 1.0000\n O O7 1.0 0.755658 0.1868 0.750154 1.0000\n O O8 1.0 0.18679499999999996 0.755655 0.250095 1.0000\n O O9 1.0 0.185794 0.055839999999999994 0.747931 1.0000\n O O10 1.0 0.05582799999999999 0.185795 0.24787499999999998 1.0000\n O O11 1.0 0.669854 0.911431 0.62032 1.0000\n O O12 1.0 0.911438 0.6698059999999999 0.120246 1.0000\n O O13 1.0 0.41138200000000014 0.9148989999999999 0.383124 1.0000\n O O14 1.0 0.9149370000000001 0.41137899999999994 0.883197 1.0000\n O O15 1.0 0.05403499999999996 0.757143 0.75154 1.0000\n O O16 1.0 0.757139 0.05403699999999999 0.251483 1.0000\n O O17 1.0 0.6749070000000001 0.9131799999999999 0.885857 1.0000\n O O18 1.0 0.913155 0.674968 0.385779 1.0000\n Pd Pd1 1.0 0.779064105 0.40876756999999997 0.44840181500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc9ed9a5-e32c-4455-85cf-0d66c12bbbf9", "mp_id": "mp-1224658", "action_prompt": "Insert a Xe atom in the line between atoms at indices 37 and 38, and the inserted atom must be 1.20 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Fe34C2\n_chemical_formula_sum \"Ho4 Fe34 C2\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Fe34C2Xe\n_chemical_formula_sum \"Ho4 Fe34 C2 Xe1\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n Xe Xe1 1.0 0.11489706 0.4497783130000001 0.5491056700000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59227076-ad96-4af5-b2a8-2e153ff47f75", "mp_id": "mp-1102237", "action_prompt": "Insert a Sr atom in the line between atoms at indices 5 and 7, and the inserted atom must be 2.41 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu2Ga8Fe\n_chemical_formula_sum \"Lu2 Ga8 Fe1\"\n_cell_length_a 4.246767\n_cell_length_b 4.246767\n_cell_length_c 10.958662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.0 0.696462 1.0000\n Lu Lu2 1.0 0.0 0.0 0.303538 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.0 0.883756 1.0000\n Ga Ga2 1.0 0.0 0.4999999999999999 0.883756 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.116244 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.116244 1.0000\n Ga Ga5 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.4999999999999999 0.4999999999999999 0.695999 1.0000\n Ga Ga8 1.0 0.4999999999999999 0.4999999999999999 0.304001 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu2Ga8FeSr\n_chemical_formula_sum \"Lu2 Ga8 Fe1 Sr1\"\n_cell_length_a 4.246767\n_cell_length_b 4.246767\n_cell_length_c 10.958662\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.0 0.696462 1.0000\n Lu Lu2 1.0 0.0 0.0 0.303538 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.0 0.883756 1.0000\n Ga Ga2 1.0 0.0 0.4999999999999999 0.883756 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.116244 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.116244 1.0000\n Ga Ga5 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.4999999999999999 0.4999999999999999 0.695999 1.0000\n Ga Ga8 1.0 0.4999999999999999 0.4999999999999999 0.304001 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.3365199439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "172b6dad-81f9-48a2-a138-a5da321df05b", "mp_id": "mp-769018", "action_prompt": "Insert a Dy atom in the line between atoms at indices 4 and 50, and the inserted atom must be 4.84 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8S12O48\n_chemical_formula_sum \"Li4 Fe8 S12 O48\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8S12O48Dy\n_chemical_formula_sum \"Li4 Fe8 S12 O48 Dy1\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n Dy Dy1 1.0 0.575189435 0.5937982850000001 0.4995304099999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9b036cf-babb-4cb7-9ddd-28891843b267", "mp_id": "mp-1193362", "action_prompt": "Insert a Pu atom in the line between atoms at indices 20 and 25, and the inserted atom must be 1.01 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce12Se12N4\n_chemical_formula_sum \"Ce12 Se12 N4\"\n_cell_length_a 4.18293152\n_cell_length_b 12.8179042\n_cell_length_c 13.46158808\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.42053239 0.13010284 1.0000\n Ce Ce2 1.0 0.75 0.92053239 0.36989716 1.0000\n Ce Ce3 1.0 0.25 0.57946761 0.86989716 1.0000\n Ce Ce4 1.0 0.25 0.07946760999999997 0.63010284 1.0000\n Ce Ce5 1.0 0.75 0.7836426699999998 0.13432995 1.0000\n Ce Ce6 1.0 0.75 0.28364267 0.3656700500000002 1.0000\n Ce Ce7 1.0 0.25 0.21635732999999993 0.8656700500000001 1.0000\n Ce Ce8 1.0 0.25 0.7163573299999998 0.63432995 1.0000\n Ce Ce9 1.0 0.75 0.96484185 0.84538563 1.0000\n Ce Ce10 1.0 0.75 0.46484184999999995 0.65461437 1.0000\n Ce Ce11 1.0 0.25 0.03515814999999999 0.15461437 1.0000\n Ce Ce12 1.0 0.25 0.53515815 0.34538563 1.0000\n Se Se1 1.0 0.75 0.6333962499999998 0.49860362 1.0000\n Se Se2 1.0 0.75 0.13339625 0.0013963800000000007 1.0000\n Se Se3 1.0 0.25 0.36660374999999995 0.50139638 1.0000\n Se Se4 1.0 0.25 0.8666037499999998 0.99860362 1.0000\n Se Se5 1.0 0.75 0.41405189999999986 0.8932051400000002 1.0000\n Se Se6 1.0 0.75 0.9140519 0.6067948600000003 1.0000\n Se Se7 1.0 0.25 0.5859481 0.10679486000000002 1.0000\n Se Se8 1.0 0.25 0.0859481 0.39320514 1.0000\n Se Se9 1.0 0.75 0.72907381 0.80288418 1.0000\n Se Se10 1.0 0.75 0.22907380999999996 0.69711582 1.0000\n Se Se11 1.0 0.25 0.27092619 0.19711582 1.0000\n Se Se12 1.0 0.25 0.7709261899999998 0.30288418 1.0000\n N N1 1.0 0.75 0.45038999 0.29635897 1.0000\n N N2 1.0 0.75 0.95038999 0.20364103 1.0000\n N N3 1.0 0.25 0.54961001 0.70364103 1.0000\n N N4 1.0 0.25 0.049610009999999996 0.79635897 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce12Se12N4Pu\n_chemical_formula_sum \"Ce12 Se12 N4 Pu1\"\n_cell_length_a 4.18293152\n_cell_length_b 12.8179042\n_cell_length_c 13.46158808\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.42053239 0.13010284 1.0000\n Ce Ce2 1.0 0.75 0.92053239 0.36989716 1.0000\n Ce Ce3 1.0 0.25 0.57946761 0.86989716 1.0000\n Ce Ce4 1.0 0.25 0.07946760999999997 0.63010284 1.0000\n Ce Ce5 1.0 0.75 0.7836426699999998 0.13432995 1.0000\n Ce Ce6 1.0 0.75 0.28364267 0.3656700500000002 1.0000\n Ce Ce7 1.0 0.25 0.21635732999999993 0.8656700500000001 1.0000\n Ce Ce8 1.0 0.25 0.7163573299999998 0.63432995 1.0000\n Ce Ce9 1.0 0.75 0.96484185 0.84538563 1.0000\n Ce Ce10 1.0 0.75 0.46484184999999995 0.65461437 1.0000\n Ce Ce11 1.0 0.25 0.03515814999999999 0.15461437 1.0000\n Ce Ce12 1.0 0.25 0.53515815 0.34538563 1.0000\n Se Se1 1.0 0.75 0.6333962499999998 0.49860362 1.0000\n Se Se2 1.0 0.75 0.13339625 0.0013963800000000007 1.0000\n Se Se3 1.0 0.25 0.36660374999999995 0.50139638 1.0000\n Se Se4 1.0 0.25 0.8666037499999998 0.99860362 1.0000\n Se Se5 1.0 0.75 0.41405189999999986 0.8932051400000002 1.0000\n Se Se6 1.0 0.75 0.9140519 0.6067948600000003 1.0000\n Se Se7 1.0 0.25 0.5859481 0.10679486000000002 1.0000\n Se Se8 1.0 0.25 0.0859481 0.39320514 1.0000\n Se Se9 1.0 0.75 0.72907381 0.80288418 1.0000\n Se Se10 1.0 0.75 0.22907380999999996 0.69711582 1.0000\n Se Se11 1.0 0.25 0.27092619 0.19711582 1.0000\n Se Se12 1.0 0.25 0.7709261899999998 0.30288418 1.0000\n N N1 1.0 0.75 0.45038999 0.29635897 1.0000\n N N2 1.0 0.75 0.95038999 0.20364103 1.0000\n N N3 1.0 0.25 0.54961001 0.70364103 1.0000\n N N4 1.0 0.25 0.049610009999999996 0.79635897 1.0000\n Pu Pu1 1.0 0.75 0.75518911924 0.7321734883 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4387c4b2-2f9a-40d6-a04f-f6cd4d833c6e", "mp_id": "mp-1227612", "action_prompt": "Insert a Hg atom in the line between atoms at indices 20 and 68, and the inserted atom must be 4.95 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural La18In10Se42\n_chemical_formula_sum \"La18 In10 Se42\"\n_cell_length_a 12.60651707\n_cell_length_b 12.606517070000002\n_cell_length_c 12.6065167\n_cell_angle_alpha 96.01231212\n_cell_angle_beta 96.01231212\n_cell_angle_gamma 96.0123094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.11576800000000001 0.880633 0.249411 1.0000\n La La2 1.0 0.779896 0.543262 0.9177749999999999 1.0000\n La La3 1.0 0.450338 0.21676499999999996 0.587293 1.0000\n La La4 1.0 0.21676499999999999 0.5872929999999998 0.450338 1.0000\n La La5 1.0 0.8806330000000002 0.24941099999999997 0.115768 1.0000\n La La6 1.0 0.543262 0.917775 0.779896 1.0000\n La La7 1.0 0.9177750000000002 0.7798959999999998 0.543262 1.0000\n La La8 1.0 0.587293 0.450338 0.216765 1.0000\n La La9 1.0 0.249411 0.115768 0.880633 1.0000\n La La10 1.0 0.5489810000000002 0.783455 0.414279 1.0000\n La La11 1.0 0.21395 0.45103399999999993 0.075979 1.0000\n La La12 1.0 0.88532 0.11896799999999998 0.7491050000000001 1.0000\n La La13 1.0 0.4510340000000001 0.07597899999999998 0.21395 1.0000\n La La14 1.0 0.11896800000000002 0.749105 0.88532 1.0000\n La La15 1.0 0.783455 0.41427899999999995 0.548981 1.0000\n La La16 1.0 0.749105 0.88532 0.118968 1.0000\n La La17 1.0 0.414279 0.548981 0.783455 1.0000\n La La18 1.0 0.075979 0.21395 0.45103399999999993 1.0000\n In In1 1.0 0.609205 0.27629 0.94198 1.0000\n In In2 1.0 0.27629 0.9419799999999998 0.609205 1.0000\n In In3 1.0 0.9419800000000002 0.609205 0.27629 1.0000\n In In4 1.0 0.775628 0.10975099999999999 0.4420029999999999 1.0000\n In In5 1.0 0.4420030000000001 0.775628 0.109751 1.0000\n In In6 1.0 0.109751 0.442003 0.775628 1.0000\n In In7 1.0 0.148552 0.148552 0.148552 1.0000\n In In8 1.0 0.839935 0.8399349999999999 0.8399349999999999 1.0000\n In In9 1.0 0.34003400000000006 0.340034 0.340034 1.0000\n In In10 1.0 0.6484730000000001 0.648473 0.648473 1.0000\n Se Se1 1.0 0.603124 0.442503 0.6949949999999999 1.0000\n Se Se2 1.0 0.259591 0.110908 0.34959799999999996 1.0000\n Se Se3 1.0 0.921036 0.765717 0.019789 1.0000\n Se Se4 1.0 0.765717 0.019788999999999987 0.921036 1.0000\n Se Se5 1.0 0.4425029999999999 0.694995 0.603124 1.0000\n Se Se6 1.0 0.110908 0.349598 0.259591 1.0000\n Se Se7 1.0 0.349598 0.259591 0.110908 1.0000\n Se Se8 1.0 0.019789000000000005 0.921036 0.765717 1.0000\n Se Se9 1.0 0.6949950000000001 0.603124 0.4425029999999999 1.0000\n Se Se10 1.0 0.719943 0.869069 0.630586 1.0000\n Se Se11 1.0 0.383121 0.5389099999999999 0.284397 1.0000\n Se Se12 1.0 0.057541 0.217896 0.965451 1.0000\n Se Se13 1.0 0.53891 0.28439699999999996 0.38312099999999993 1.0000\n Se Se14 1.0 0.217896 0.9654509999999997 0.057541 1.0000\n Se Se15 1.0 0.8690690000000001 0.630586 0.719943 1.0000\n Se Se16 1.0 0.965451 0.057541 0.217896 1.0000\n Se Se17 1.0 0.630586 0.719943 0.8690689999999999 1.0000\n Se Se18 1.0 0.284397 0.383121 0.53891 1.0000\n Se Se19 1.0 0.47574300000000014 0.145765 0.811242 1.0000\n Se Se20 1.0 0.14576500000000003 0.8112419999999999 0.475743 1.0000\n Se Se21 1.0 0.8112420000000002 0.4757429999999999 0.145765 1.0000\n Se Se22 1.0 0.9754780000000001 0.311851 0.645419 1.0000\n Se Se23 1.0 0.6454190000000001 0.975478 0.311851 1.0000\n Se Se24 1.0 0.311851 0.6454189999999999 0.975478 1.0000\n Se Se25 1.0 0.551964 0.46940699999999996 0.98003 1.0000\n Se Se26 1.0 0.219513 0.134782 0.643366 1.0000\n Se Se27 1.0 0.8889410000000002 0.804872 0.307025 1.0000\n Se Se28 1.0 0.804872 0.307025 0.888941 1.0000\n Se Se29 1.0 0.469407 0.98003 0.551964 1.0000\n Se Se30 1.0 0.13478200000000007 0.643366 0.219513 1.0000\n Se Se31 1.0 0.6433660000000001 0.219513 0.134782 1.0000\n Se Se32 1.0 0.30702499999999994 0.8889409999999998 0.804872 1.0000\n Se Se33 1.0 0.98003 0.551964 0.469407 1.0000\n Se Se34 1.0 0.9437080000000002 0.030230999999999984 0.526313 1.0000\n Se Se35 1.0 0.613505 0.6973179999999999 0.18992299999999998 1.0000\n Se Se36 1.0 0.281978 0.363283 0.8532859999999999 1.0000\n Se Se37 1.0 0.697318 0.189923 0.613505 1.0000\n Se Se38 1.0 0.36328300000000013 0.8532859999999999 0.281978 1.0000\n Se Se39 1.0 0.03023100000000003 0.526313 0.9437079999999999 1.0000\n Se Se40 1.0 0.853286 0.281978 0.36328299999999997 1.0000\n Se Se41 1.0 0.526313 0.9437079999999999 0.030231 1.0000\n Se Se42 1.0 0.189923 0.613505 0.697318 1.0000\n", "output": "data_image0\n_chemical_formula_structural La18In10Se42Hg\n_chemical_formula_sum \"La18 In10 Se42 Hg1\"\n_cell_length_a 12.60651707\n_cell_length_b 12.606517070000002\n_cell_length_c 12.6065167\n_cell_angle_alpha 96.01231212\n_cell_angle_beta 96.01231212\n_cell_angle_gamma 96.0123094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.11576800000000001 0.880633 0.249411 1.0000\n La La2 1.0 0.779896 0.543262 0.9177749999999999 1.0000\n La La3 1.0 0.450338 0.21676499999999996 0.587293 1.0000\n La La4 1.0 0.21676499999999999 0.5872929999999998 0.450338 1.0000\n La La5 1.0 0.8806330000000002 0.24941099999999997 0.115768 1.0000\n La La6 1.0 0.543262 0.917775 0.779896 1.0000\n La La7 1.0 0.9177750000000002 0.7798959999999998 0.543262 1.0000\n La La8 1.0 0.587293 0.450338 0.216765 1.0000\n La La9 1.0 0.249411 0.115768 0.880633 1.0000\n La La10 1.0 0.5489810000000002 0.783455 0.414279 1.0000\n La La11 1.0 0.21395 0.45103399999999993 0.075979 1.0000\n La La12 1.0 0.88532 0.11896799999999998 0.7491050000000001 1.0000\n La La13 1.0 0.4510340000000001 0.07597899999999998 0.21395 1.0000\n La La14 1.0 0.11896800000000002 0.749105 0.88532 1.0000\n La La15 1.0 0.783455 0.41427899999999995 0.548981 1.0000\n La La16 1.0 0.749105 0.88532 0.118968 1.0000\n La La17 1.0 0.414279 0.548981 0.783455 1.0000\n La La18 1.0 0.075979 0.21395 0.45103399999999993 1.0000\n In In1 1.0 0.609205 0.27629 0.94198 1.0000\n In In2 1.0 0.27629 0.9419799999999998 0.609205 1.0000\n In In3 1.0 0.9419800000000002 0.609205 0.27629 1.0000\n In In4 1.0 0.775628 0.10975099999999999 0.4420029999999999 1.0000\n In In5 1.0 0.4420030000000001 0.775628 0.109751 1.0000\n In In6 1.0 0.109751 0.442003 0.775628 1.0000\n In In7 1.0 0.148552 0.148552 0.148552 1.0000\n In In8 1.0 0.839935 0.8399349999999999 0.8399349999999999 1.0000\n In In9 1.0 0.34003400000000006 0.340034 0.340034 1.0000\n In In10 1.0 0.6484730000000001 0.648473 0.648473 1.0000\n Se Se1 1.0 0.603124 0.442503 0.6949949999999999 1.0000\n Se Se2 1.0 0.259591 0.110908 0.34959799999999996 1.0000\n Se Se3 1.0 0.921036 0.765717 0.019789 1.0000\n Se Se4 1.0 0.765717 0.019788999999999987 0.921036 1.0000\n Se Se5 1.0 0.4425029999999999 0.694995 0.603124 1.0000\n Se Se6 1.0 0.110908 0.349598 0.259591 1.0000\n Se Se7 1.0 0.349598 0.259591 0.110908 1.0000\n Se Se8 1.0 0.019789000000000005 0.921036 0.765717 1.0000\n Se Se9 1.0 0.6949950000000001 0.603124 0.4425029999999999 1.0000\n Se Se10 1.0 0.719943 0.869069 0.630586 1.0000\n Se Se11 1.0 0.383121 0.5389099999999999 0.284397 1.0000\n Se Se12 1.0 0.057541 0.217896 0.965451 1.0000\n Se Se13 1.0 0.53891 0.28439699999999996 0.38312099999999993 1.0000\n Se Se14 1.0 0.217896 0.9654509999999997 0.057541 1.0000\n Se Se15 1.0 0.8690690000000001 0.630586 0.719943 1.0000\n Se Se16 1.0 0.965451 0.057541 0.217896 1.0000\n Se Se17 1.0 0.630586 0.719943 0.8690689999999999 1.0000\n Se Se18 1.0 0.284397 0.383121 0.53891 1.0000\n Se Se19 1.0 0.47574300000000014 0.145765 0.811242 1.0000\n Se Se20 1.0 0.14576500000000003 0.8112419999999999 0.475743 1.0000\n Se Se21 1.0 0.8112420000000002 0.4757429999999999 0.145765 1.0000\n Se Se22 1.0 0.9754780000000001 0.311851 0.645419 1.0000\n Se Se23 1.0 0.6454190000000001 0.975478 0.311851 1.0000\n Se Se24 1.0 0.311851 0.6454189999999999 0.975478 1.0000\n Se Se25 1.0 0.551964 0.46940699999999996 0.98003 1.0000\n Se Se26 1.0 0.219513 0.134782 0.643366 1.0000\n Se Se27 1.0 0.8889410000000002 0.804872 0.307025 1.0000\n Se Se28 1.0 0.804872 0.307025 0.888941 1.0000\n Se Se29 1.0 0.469407 0.98003 0.551964 1.0000\n Se Se30 1.0 0.13478200000000007 0.643366 0.219513 1.0000\n Se Se31 1.0 0.6433660000000001 0.219513 0.134782 1.0000\n Se Se32 1.0 0.30702499999999994 0.8889409999999998 0.804872 1.0000\n Se Se33 1.0 0.98003 0.551964 0.469407 1.0000\n Se Se34 1.0 0.9437080000000002 0.030230999999999984 0.526313 1.0000\n Se Se35 1.0 0.613505 0.6973179999999999 0.18992299999999998 1.0000\n Se Se36 1.0 0.281978 0.363283 0.8532859999999999 1.0000\n Se Se37 1.0 0.697318 0.189923 0.613505 1.0000\n Se Se38 1.0 0.36328300000000013 0.8532859999999999 0.281978 1.0000\n Se Se39 1.0 0.03023100000000003 0.526313 0.9437079999999999 1.0000\n Se Se40 1.0 0.853286 0.281978 0.36328299999999997 1.0000\n Se Se41 1.0 0.526313 0.9437079999999999 0.030231 1.0000\n Se Se42 1.0 0.189923 0.613505 0.697318 1.0000\n Hg Hg1 1.0 0.6738747850000001 0.8249594349999999 0.11758194499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "823ffced-aca2-44e3-bd3e-ee189e66c34e", "mp_id": "mp-757196", "action_prompt": "Insert a Bi atom in the line between atoms at indices 21 and 16, and the inserted atom must be 4.03 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4W4O14\n_chemical_formula_sum \"Hg4 W4 O14\"\n_cell_length_a 5.314241\n_cell_length_b 8.55690931\n_cell_length_c 9.0940042\n_cell_angle_alpha 105.56429948000002\n_cell_angle_beta 105.92332113\n_cell_angle_gamma 97.42922239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.7533290000000001 0.1895589999999999 0.8152689999999997 1.0000\n Hg Hg2 1.0 0.28587899999999994 0.9888579999999999 0.7133729999999999 1.0000\n Hg Hg3 1.0 0.714121 0.011142000000000013 0.286627 1.0000\n Hg Hg4 1.0 0.24667100000000003 0.810441 0.184731 1.0000\n W W1 1.0 0.780497 0.680836 0.792413 1.0000\n W W2 1.0 0.179803 0.453281 0.656018 1.0000\n W W3 1.0 0.8201970000000001 0.546719 0.343982 1.0000\n W W4 1.0 0.219503 0.319164 0.207587 1.0000\n O O1 1.0 0.17014999999999988 0.255761 0.991931 1.0000\n O O2 1.0 0.08292699999999995 0.554112 0.839077 1.0000\n O O3 1.0 0.535555 0.43715 0.740099 1.0000\n O O4 1.0 0.012518000000000008 0.240166 0.608857 1.0000\n O O5 1.0 0.42825199999999997 0.7020829999999999 0.7068569999999996 1.0000\n O O6 1.0 0.953115 0.870594 0.776141 1.0000\n O O7 1.0 0.846147 0.556927 0.568191 1.0000\n O O8 1.0 0.153853 0.443073 0.431809 1.0000\n O O9 1.0 0.046885 0.129406 0.223859 1.0000\n O O10 1.0 0.571748 0.297917 0.293143 1.0000\n O O11 1.0 0.987482 0.759834 0.391143 1.0000\n O O12 1.0 0.46444500000000005 0.56285 0.259901 1.0000\n O O13 1.0 0.917073 0.44588800000000006 0.160923 1.0000\n O O14 1.0 0.82985 0.744239 0.008068999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4W4O14Bi\n_chemical_formula_sum \"Hg4 W4 O14 Bi1\"\n_cell_length_a 5.314241\n_cell_length_b 8.55690931\n_cell_length_c 9.0940042\n_cell_angle_alpha 105.56429948000002\n_cell_angle_beta 105.92332113\n_cell_angle_gamma 97.42922239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.7533290000000001 0.1895589999999999 0.8152689999999997 1.0000\n Hg Hg2 1.0 0.28587899999999994 0.9888579999999999 0.7133729999999999 1.0000\n Hg Hg3 1.0 0.714121 0.011142000000000013 0.286627 1.0000\n Hg Hg4 1.0 0.24667100000000003 0.810441 0.184731 1.0000\n W W1 1.0 0.780497 0.680836 0.792413 1.0000\n W W2 1.0 0.179803 0.453281 0.656018 1.0000\n W W3 1.0 0.8201970000000001 0.546719 0.343982 1.0000\n W W4 1.0 0.219503 0.319164 0.207587 1.0000\n O O1 1.0 0.17014999999999988 0.255761 0.991931 1.0000\n O O2 1.0 0.08292699999999995 0.554112 0.839077 1.0000\n O O3 1.0 0.535555 0.43715 0.740099 1.0000\n O O4 1.0 0.012518000000000008 0.240166 0.608857 1.0000\n O O5 1.0 0.42825199999999997 0.7020829999999999 0.7068569999999996 1.0000\n O O6 1.0 0.953115 0.870594 0.776141 1.0000\n O O7 1.0 0.846147 0.556927 0.568191 1.0000\n O O8 1.0 0.153853 0.443073 0.431809 1.0000\n O O9 1.0 0.046885 0.129406 0.223859 1.0000\n O O10 1.0 0.571748 0.297917 0.293143 1.0000\n O O11 1.0 0.987482 0.759834 0.391143 1.0000\n O O12 1.0 0.46444500000000005 0.56285 0.259901 1.0000\n O O13 1.0 0.917073 0.44588800000000006 0.160923 1.0000\n O O14 1.0 0.82985 0.744239 0.008068999999999995 1.0000\n Bi Bi1 1.0 0.39687035499999995 0.40423635099999994 0.12740087 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a170886-e9d1-4606-ba0e-48afec961c71", "mp_id": "mp-1191504", "action_prompt": "Insert a Al atom in the line between atoms at indices 4 and 5, and the inserted atom must be 1.48 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2S4N2O16\n_chemical_formula_sum \"Fe2 S4 N2 O16\"\n_cell_length_a 4.89555972\n_cell_length_b 4.89555972\n_cell_length_c 16.71673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.666667 0.333333 0.5972080000000003 1.0000\n Fe Fe2 1.0 0.333333 0.666667 0.09720800000000004 1.0000\n S S1 1.0 0.0 0.0 0.496229 1.0000\n S S2 1.0 0.0 0.0 0.9962290000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.19993300000000006 1.0000\n S S4 1.0 0.333333 0.666667 0.699933 1.0000\n N N1 1.0 0.333333 0.666667 0.352238 1.0000\n N N2 1.0 0.666667 0.333333 0.852238 1.0000\n O O1 1.0 0.0 0.0 0.408748 1.0000\n O O2 1.0 0.0 0.0 0.908748 1.0000\n O O3 1.0 0.9651510000000001 0.267979 0.526825 1.0000\n O O4 1.0 0.732021 0.6971720000000003 0.526825 1.0000\n O O5 1.0 0.302828 0.034849 0.526825 1.0000\n O O6 1.0 0.03484899999999999 0.732021 0.026825 1.0000\n O O7 1.0 0.267979 0.302828 0.026825 1.0000\n O O8 1.0 0.6971720000000001 0.9651510000000001 0.026825 1.0000\n O O9 1.0 0.666667 0.333333 0.28724700000000014 1.0000\n O O10 1.0 0.333333 0.666667 0.7872470000000001 1.0000\n O O11 1.0 0.406216 0.025953000000000007 0.169414 1.0000\n O O12 1.0 0.974047 0.3802630000000001 0.169414 1.0000\n O O13 1.0 0.619737 0.593784 0.169414 1.0000\n O O14 1.0 0.593784 0.974047 0.6694140000000003 1.0000\n O O15 1.0 0.025952999999999983 0.619737 0.6694140000000003 1.0000\n O O16 1.0 0.380263 0.406216 0.6694140000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2S4N2O16Al\n_chemical_formula_sum \"Fe2 S4 N2 O16 Al1\"\n_cell_length_a 4.89555972\n_cell_length_b 4.89555972\n_cell_length_c 16.71673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.666667 0.333333 0.5972080000000003 1.0000\n Fe Fe2 1.0 0.333333 0.666667 0.09720800000000004 1.0000\n S S1 1.0 0.0 0.0 0.496229 1.0000\n S S2 1.0 0.0 0.0 0.9962290000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.19993300000000006 1.0000\n S S4 1.0 0.333333 0.666667 0.699933 1.0000\n N N1 1.0 0.333333 0.666667 0.352238 1.0000\n N N2 1.0 0.666667 0.333333 0.852238 1.0000\n O O1 1.0 0.0 0.0 0.408748 1.0000\n O O2 1.0 0.0 0.0 0.908748 1.0000\n O O3 1.0 0.9651510000000001 0.267979 0.526825 1.0000\n O O4 1.0 0.732021 0.6971720000000003 0.526825 1.0000\n O O5 1.0 0.302828 0.034849 0.526825 1.0000\n O O6 1.0 0.03484899999999999 0.732021 0.026825 1.0000\n O O7 1.0 0.267979 0.302828 0.026825 1.0000\n O O8 1.0 0.6971720000000001 0.9651510000000001 0.026825 1.0000\n O O9 1.0 0.666667 0.333333 0.28724700000000014 1.0000\n O O10 1.0 0.333333 0.666667 0.7872470000000001 1.0000\n O O11 1.0 0.406216 0.025953000000000007 0.169414 1.0000\n O O12 1.0 0.974047 0.3802630000000001 0.169414 1.0000\n O O13 1.0 0.619737 0.593784 0.169414 1.0000\n O O14 1.0 0.593784 0.974047 0.6694140000000003 1.0000\n O O15 1.0 0.025952999999999983 0.619737 0.6694140000000003 1.0000\n O O16 1.0 0.380263 0.406216 0.6694140000000003 1.0000\n Al Al1 1.0 0.610666888 0.38933311200000004 0.28393300000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30e7db09-f29d-4d25-aa72-bc23f3aa2167", "mp_id": "mp-771953", "action_prompt": "Insert a Rg atom in the line between atoms at indices 8 and 21, and the inserted atom must be 0.46 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2Ni6O16Rg\n_chemical_formula_sum \"Li4 Nb2 Ni6 O16 Rg1\"\n_cell_length_a 5.87620765\n_cell_length_b 5.87620765\n_cell_length_c 9.636389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.8939149999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.992412 1.0000\n Li Li3 1.0 0.0 0.0 0.49241199999999996 1.0000\n Li Li4 1.0 0.666667 0.333333 0.393915 1.0000\n Nb Nb1 1.0 0.333333 0.666667 0.49612599999999996 1.0000\n Nb Nb2 1.0 0.666667 0.333333 0.9961259999999998 1.0000\n Ni Ni1 1.0 0.16852099999999995 0.831479 0.215407 1.0000\n Ni Ni2 1.0 0.168521 0.337042 0.215407 1.0000\n Ni Ni3 1.0 0.662958 0.831479 0.215407 1.0000\n Ni Ni4 1.0 0.337042 0.168521 0.715407 1.0000\n Ni Ni5 1.0 0.8314790000000002 0.6629580000000002 0.715407 1.0000\n Ni Ni6 1.0 0.8314790000000001 0.168521 0.715407 1.0000\n O O1 1.0 0.16389400000000018 0.8361060000000001 0.592622 1.0000\n O O2 1.0 0.03414300000000001 0.517072 0.3424 1.0000\n O O3 1.0 0.333333 0.666667 0.118183 1.0000\n O O4 1.0 0.0 0.0 0.302542 1.0000\n O O5 1.0 0.0 0.0 0.802542 1.0000\n O O6 1.0 0.16389400000000004 0.3277880000000001 0.592622 1.0000\n O O7 1.0 0.482928 0.965857 0.3424 1.0000\n O O8 1.0 0.482928 0.517072 0.3424 1.0000\n O O9 1.0 0.3277880000000001 0.16389400000000004 0.092622 1.0000\n O O10 1.0 0.6722120000000003 0.8361060000000001 0.592622 1.0000\n O O11 1.0 0.5170720000000001 0.4829280000000001 0.8423999999999999 1.0000\n O O12 1.0 0.517072 0.03414300000000001 0.8423999999999999 1.0000\n O O13 1.0 0.666667 0.333333 0.618183 1.0000\n O O14 1.0 0.836106 0.672212 0.092622 1.0000\n O O15 1.0 0.965857 0.4829280000000001 0.8423999999999999 1.0000\n O O16 1.0 0.836106 0.16389400000000004 0.092622 1.0000\n Rg Rg1 1.0 0.6641332580000001 0.832066629 0.263313305 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fcce58b0-ea7d-46f1-a944-8f02e56fb1f8", "mp_id": "mp-603241", "action_prompt": "Insert a Rb atom in the line between atoms at indices 16 and 45, and the inserted atom must be 0.42 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Fe4Si16O40Rb\n_chemical_formula_sum \"Ba4 Fe4 Si16 O40 Rb1\"\n_cell_length_a 10.88788597\n_cell_length_b 10.88786546\n_cell_length_c 11.1371523\n_cell_angle_alpha 60.73805768\n_cell_angle_beta 119.26190498999999\n_cell_angle_gamma 89.99986976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.999998 0.25 4e-06 1.0000\n Ba Ba2 1.0 0.499998 0.7500000000000001 4e-06 1.0000\n Ba Ba3 1.0 0.999999 0.7499960000000001 2e-06 1.0000\n Ba Ba4 1.0 0.499999 0.249996 2e-06 1.0000\n Fe Fe1 1.0 0.1598570000000002 0.09014099999999987 0.8197170000000004 1.0000\n Fe Fe2 1.0 0.340145 0.409854 0.180286 1.0000\n Fe Fe3 1.0 0.6598630000000002 0.5901339999999999 0.8197310000000003 1.0000\n Fe Fe4 1.0 0.840141 0.909862 0.180273 1.0000\n Si Si1 1.0 0.11077400000000001 0.3468460000000001 0.306306 1.0000\n Si Si2 1.0 0.610773 0.846846 0.306307 1.0000\n Si Si3 1.0 0.389224 0.153156 0.693691 1.0000\n Si Si4 1.0 0.8892240000000001 0.653156 0.693691 1.0000\n Si Si5 1.0 0.6955380000000001 0.346845 0.306308 1.0000\n Si Si6 1.0 0.195538 0.846845 0.306308 1.0000\n Si Si7 1.0 0.9031549999999998 0.554466 0.306307 1.0000\n Si Si8 1.0 0.403155 0.054467000000000015 0.306306 1.0000\n Si Si9 1.0 0.596844 0.945538 0.693691 1.0000\n Si Si10 1.0 0.096845 0.445537 0.693692 1.0000\n Si Si11 1.0 0.596844 0.360774 0.693692 1.0000\n Si Si12 1.0 0.09684500000000018 0.860773 0.6936930000000002 1.0000\n Si Si13 1.0 0.8044650000000001 0.15315399999999996 0.6936930000000002 1.0000\n Si Si14 1.0 0.30446400000000023 0.6531539999999999 0.6936930000000002 1.0000\n Si Si15 1.0 0.903157 0.13922599999999996 0.306309 1.0000\n Si Si16 1.0 0.40315600000000007 0.6392270000000002 0.306308 1.0000\n O O1 1.0 5.000000000012028e-06 1.9999999999841168e-06 0.4999999999999999 1.0000\n O O2 1.0 0.500005 0.5000020000000001 0.500002 1.0000\n O O3 1.0 0.75001 0.249997 0.500004 1.0000\n O O4 1.0 0.25001 0.749997 0.500003 1.0000\n O O5 1.0 0.5000020000000001 1.9999999999841168e-06 0.4999990000000001 1.0000\n O O6 1.0 2.000000000030422e-06 0.5000039999999999 0.49999800000000005 1.0000\n O O7 1.0 0.25000000000000006 0.24999800000000003 0.49999800000000005 1.0000\n O O8 1.0 0.75 0.749998 0.49999800000000005 1.0000\n O O9 1.0 0.520542 0.413916 0.172164 1.0000\n O O10 1.0 0.02054000000000005 0.913917 0.1721630000000001 1.0000\n O O11 1.0 0.16391800000000012 0.2705390000000001 0.827845 1.0000\n O O12 1.0 0.6639150000000001 0.7705409999999997 0.8278400000000004 1.0000\n O O13 1.0 0.336079 0.22946499999999997 0.172151 1.0000\n O O14 1.0 0.8360810000000001 0.7294630000000001 0.17215400000000008 1.0000\n O O15 1.0 0.16391700000000023 0.9016209999999999 0.8278420000000003 1.0000\n O O16 1.0 0.6639190000000001 0.40162100000000006 0.827844 1.0000\n O O17 1.0 0.33608600000000005 0.5983749999999999 0.1721630000000001 1.0000\n O O18 1.0 0.836085 0.09837500000000003 0.17216 1.0000\n O O19 1.0 0.15161500000000006 0.413924 0.17215000000000008 1.0000\n O O20 1.0 0.651618 0.913922 0.172153 1.0000\n O O21 1.0 0.34836800000000007 0.08608500000000002 0.827833 1.0000\n O O22 1.0 0.848368 0.586084 0.827834 1.0000\n O O23 1.0 0.9794610000000002 0.08607399999999987 0.8278560000000004 1.0000\n O O24 1.0 0.47946000000000016 0.586075 0.8278530000000002 1.0000\n O O25 1.0 0.763019 0.2404 0.272615 1.0000\n O O26 1.0 0.26301900000000017 0.7403999999999998 0.27261700000000016 1.0000\n O O27 1.0 0.736986 0.013013999999999963 0.727384 1.0000\n O O28 1.0 0.23698600000000003 0.5130149999999999 0.727383 1.0000\n O O29 1.0 0.009599000000000005 0.240401 0.272612 1.0000\n O O30 1.0 0.5096 0.740401 0.272613 1.0000\n O O31 1.0 0.7369800000000001 0.2596010000000001 0.727382 1.0000\n O O32 1.0 0.23698000000000013 0.759601 0.727381 1.0000\n O O33 1.0 0.009599999999999982 0.48698400000000003 0.272614 1.0000\n O O34 1.0 0.509601 0.986983 0.272615 1.0000\n O O35 1.0 0.763019 0.48698400000000003 0.27261700000000016 1.0000\n O O36 1.0 0.2630190000000001 0.9869829999999999 0.27261700000000016 1.0000\n O O37 1.0 0.490401 0.01302099999999999 0.727384 1.0000\n O O38 1.0 0.9904 0.513022 0.727383 1.0000\n O O39 1.0 0.490396 0.25960300000000003 0.727379 1.0000\n O O40 1.0 0.990395 0.759603 0.727378 1.0000\n Rb Rb1 1.0 0.6237570680000001 0.907076422 0.7080443009999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac9c81dc-e015-42cc-a5f6-016256fe44cc", "mp_id": "mp-755663", "action_prompt": "Insert a Nd atom in the line between atoms at indices 3 and 15, and the inserted atom must be 3.81 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Pb4O14\n_chemical_formula_sum \"Ta4 Pb4 O14\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Pb4O14Nd\n_chemical_formula_sum \"Ta4 Pb4 O14 Nd1\"\n_cell_length_a 13.63450404\n_cell_length_b 13.63450404\n_cell_length_c 5.8182024\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 163.23215469999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.8388813699999997 0.16111863 0.7487229799999998 1.0000\n Ta Ta2 1.0 0.94351163 0.05648836999999998 0.25112710999999993 1.0000\n Ta Ta3 1.0 0.16111862999999993 0.83888137 0.24872298 1.0000\n Ta Ta4 1.0 0.05648836999999956 0.9435116299999997 0.7511271099999999 1.0000\n Pb Pb1 1.0 0.71200022 0.28799978 0.75603575 1.0000\n Pb Pb2 1.0 0.5559711800000001 0.44402882 0.27337693 1.0000\n Pb Pb3 1.0 0.28799977999999976 0.71200022 0.25603575 1.0000\n Pb Pb4 1.0 0.4440288199999999 0.55597118 0.77337693 1.0000\n O O1 1.0 0.90153301 0.09846699 0.96316533 1.0000\n O O2 1.0 0.9984834 0.0015166 0.46742324 1.0000\n O O3 1.0 0.7924013899999999 0.2075986099999999 0.98561079 1.0000\n O O4 1.0 0.89439257 0.10560743 0.4741165 1.0000\n O O5 1.0 0.78794218 0.21205781999999992 0.52435085 1.0000\n O O6 1.0 0.65088137 0.34911862999999993 0.24149203 1.0000\n O O7 1.0 0.55136293 0.44863707 0.7109154899999998 1.0000\n O O8 1.0 0.21205781999999956 0.7879421799999997 0.024350849999999993 1.0000\n O O9 1.0 0.4486370699999999 0.55136293 0.21091549 1.0000\n O O10 1.0 0.34911862999999965 0.6508813699999997 0.74149203 1.0000\n O O11 1.0 0.09846699000000002 0.90153301 0.46316533 1.0000\n O O12 1.0 0.1056074299999999 0.89439257 0.9741164999999998 1.0000\n O O13 1.0 0.001516600000000074 0.9984834 0.9674232399999999 1.0000\n O O14 1.0 0.20759861 0.79240139 0.48561079 1.0000\n Nd Nd1 1.0 0.15589724854999953 0.8441027514499997 0.28671707985999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11a4e3ba-4e6a-4726-85b1-b693b12f3473", "mp_id": "mp-1644899", "action_prompt": "Insert a Al atom in the line between atoms at indices 7 and 3, and the inserted atom must be 1.86 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V4C8O24\n_chemical_formula_sum \"Li6 V4 C8 O24\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V4C8O24Al\n_chemical_formula_sum \"Li6 V4 C8 O24 Al1\"\n_cell_length_a 7.66037472\n_cell_length_b 7.65804484\n_cell_length_c 8.93045906\n_cell_angle_alpha 106.1839728\n_cell_angle_beta 106.37065208\n_cell_angle_gamma 72.72422425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.193696 0.560077 0.873407 1.0000\n Li Li2 1.0 0.6824730000000002 0.054517 0.379024 1.0000\n Li Li3 1.0 0.116435 0.9418379999999998 0.4436589999999999 1.0000\n Li Li4 1.0 0.617177 0.4314319999999998 0.934005 1.0000\n Li Li5 1.0 0.317229 0.138142 0.817064 1.0000\n Li Li6 1.0 0.8136870000000003 0.6303879999999996 0.31099799999999994 1.0000\n V V1 1.0 0.7058850000000003 0.045520999999999895 0.8722979999999998 1.0000\n V V2 1.0 0.20328900000000003 0.5455999999999999 0.377458 1.0000\n V V3 1.0 0.3073120000000002 0.936761 0.11999399999999999 1.0000\n V V4 1.0 0.8131940000000001 0.44089699999999976 0.6282789999999998 1.0000\n C C1 1.0 0.4789590000000003 0.297758 0.608384 1.0000\n C C2 1.0 0.9874130000000001 0.7848399999999996 0.109869 1.0000\n C C3 1.0 0.456846 0.262409 0.143554 1.0000\n C C4 1.0 0.9610750000000001 0.771211 0.638681 1.0000\n C C5 1.0 0.036068 0.229855 0.348459 1.0000\n C C6 1.0 0.524361 0.736998 0.8505629999999998 1.0000\n C C7 1.0 0.021669000000000056 0.2231549999999999 0.906328 1.0000\n C C8 1.0 0.5115910000000001 0.7172719999999997 0.393415 1.0000\n O O1 1.0 0.35149600000000003 0.742612 0.430218 1.0000\n O O2 1.0 0.8659030000000003 0.25346199999999985 0.946055 1.0000\n O O3 1.0 0.49324300000000015 0.8918299999999997 0.807696 1.0000\n O O4 1.0 0.010426000000000041 0.3901699999999999 0.312122 1.0000\n O O5 1.0 0.15588400000000008 0.08226199999999996 0.295348 1.0000\n O O6 1.0 0.6453700000000007 0.588727 0.804517 1.0000\n O O7 1.0 0.16905000000000003 0.09576899999999992 0.9548739999999997 1.0000\n O O8 1.0 0.6590680000000003 0.600825 0.444937 1.0000\n O O9 1.0 0.4828450000000001 0.22963599999999998 0.727886 1.0000\n O O10 1.0 0.9890940000000001 0.6998559999999999 0.218733 1.0000\n O O11 1.0 0.5300610000000001 0.26672599999999985 0.03143499999999998 1.0000\n O O12 1.0 0.033951000000000044 0.7599379999999998 0.516531 1.0000\n O O13 1.0 0.325352 0.411117 0.555648 1.0000\n O O14 1.0 0.839358 0.89208 0.052847 1.0000\n O O15 1.0 0.35044600000000015 0.41077099999999983 0.2070019999999999 1.0000\n O O16 1.0 0.853091 0.9258139999999997 0.686705 1.0000\n O O17 1.0 0.9436920000000001 0.21209099999999992 0.442248 1.0000\n O O18 1.0 0.42993100000000023 0.7207769999999998 0.948287 1.0000\n O O19 1.0 0.04564700000000004 0.31360599999999994 0.812302 1.0000\n O O20 1.0 0.525184 0.8141699999999998 0.298272 1.0000\n O O21 1.0 0.9995280000000001 0.625303 0.698239 1.0000\n O O22 1.0 0.4920540000000003 0.10272199999999995 0.187546 1.0000\n O O23 1.0 0.14732300000000012 0.7535999999999997 0.06626 1.0000\n O O24 1.0 0.624651 0.256461 0.548855 1.0000\n Al Al1 1.0 0.35021924000000004 0.5050703599999998 0.5750321850000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84d0adcb-a906-4a9a-be2f-9c9d2711ce6d", "mp_id": "mp-731799", "action_prompt": "Insert a Fl atom in the line between atoms at indices 7 and 25, and the inserted atom must be 0.90 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12C6Cl6O36\n_chemical_formula_sum \"Mg12 C6 Cl6 O36\"\n_cell_length_a 7.518464\n_cell_length_b 13.36744087\n_cell_length_c 13.44225658\n_cell_angle_alpha 116.23411858999998\n_cell_angle_beta 100.70271424\n_cell_angle_gamma 100.87069873999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6601370000000003 0.397878 0.4173139999999999 1.0000\n Mg Mg2 1.0 0.264549 0.019827999999999936 0.6020889999999999 1.0000\n Mg Mg3 1.0 0.2446959999999999 0.5817689999999999 0.9803959999999999 1.0000\n Mg Mg4 1.0 0.764665 0.600914 0.019964 1.0000\n Mg Mg5 1.0 0.15687 0.413353 0.396014 1.0000\n Mg Mg6 1.0 0.7440449999999998 0.9805389999999999 0.5811909999999999 1.0000\n Mg Mg7 1.0 0.13446199999999994 0.5953829999999999 0.25246199999999996 1.0000\n Mg Mg8 1.0 0.5400470000000004 0.658967 0.404787 1.0000\n Mg Mg9 1.0 0.8827420000000002 0.7486249999999999 0.34058199999999994 1.0000\n Mg Mg10 1.0 0.039812999999999994 0.406856 0.658123 1.0000\n Mg Mg11 1.0 0.6353180000000004 0.25386099999999995 0.595581 1.0000\n Mg Mg12 1.0 0.3828980000000002 0.343059 0.747515 1.0000\n C C1 1.0 0.864831 0.547279 0.387553 1.0000\n C C2 1.0 0.319251 0.841439 0.452908 1.0000\n C C3 1.0 0.47744900000000035 0.611945 0.158786 1.0000\n C C4 1.0 0.8191480000000002 0.4533589999999999 0.8413219999999998 1.0000\n C C5 1.0 0.363122 0.386769 0.545413 1.0000\n C C6 1.0 0.9788610000000002 0.15999600000000003 0.6131409999999999 1.0000\n Cl Cl1 1.0 0.539836 0.328951 0.147797 1.0000\n Cl Cl2 1.0 0.19506699999999993 0.8205699999999999 0.673286 1.0000\n Cl Cl3 1.0 0.38709700000000014 0.852963 0.178371 1.0000\n Cl Cl4 1.0 0.7016560000000001 0.673925 0.82197 1.0000\n Cl Cl5 1.0 0.01730099999999997 0.14174099999999992 0.333094 1.0000\n Cl Cl6 1.0 0.8767410000000001 0.1770639999999999 0.8507479999999997 1.0000\n O O1 1.0 0.540214 0.282493 0.24022599999999994 1.0000\n O O2 1.0 0.26076100000000013 0.95973 0.7193629999999999 1.0000\n O O3 1.0 0.301751 0.759887 0.040677 1.0000\n O O4 1.0 0.761268 0.719252 0.960083 1.0000\n O O5 1.0 0.029272999999999997 0.233611 0.28515 1.0000\n O O6 1.0 0.7982050000000004 0.03857300000000003 0.75772 1.0000\n O O7 1.0 0.9136800000000005 0.4569229999999999 0.3820239999999999 1.0000\n O O8 1.0 0.4581009999999999 0.92465 0.5424279999999999 1.0000\n O O9 1.0 0.5323399999999999 0.616271 0.07400599999999999 1.0000\n O O10 1.0 0.958277 0.541982 0.9256709999999998 1.0000\n O O11 1.0 0.41057399999999994 0.3788889999999999 0.4543609999999999 1.0000\n O O12 1.0 0.03298 0.074878 0.61762 1.0000\n O O13 1.0 0.712209 0.559113 0.418538 1.0000\n O O14 1.0 0.15502900000000017 0.861383 0.441142 1.0000\n O O15 1.0 0.29389399999999993 0.580606 0.13982599999999998 1.0000\n O O16 1.0 0.6542339999999998 0.44109199999999993 0.8605049999999997 1.0000\n O O17 1.0 0.21040699999999998 0.41765099999999994 0.5569549999999999 1.0000\n O O18 1.0 0.7948060000000003 0.14077299999999998 0.5817089999999999 1.0000\n O O19 1.0 0.9595110000000001 0.6187959999999999 0.36303499999999994 1.0000\n O O20 1.0 0.34139299999999995 0.7457029999999998 0.381695 1.0000\n O O21 1.0 0.5961949999999999 0.6381759999999999 0.254791 1.0000\n O O22 1.0 0.841505 0.383579 0.745372 1.0000\n O O23 1.0 0.459243 0.364349 0.617864 1.0000\n O O24 1.0 0.097135 0.256421 0.63877 1.0000\n O O25 1.0 0.280599 0.514305 0.330586 1.0000\n O O26 1.0 0.768212 0.8157579999999999 0.4825109999999999 1.0000\n O O27 1.0 0.9534060000000002 0.671048 0.185028 1.0000\n O O28 1.0 0.26762500000000017 0.4866139999999999 0.8147509999999999 1.0000\n O O29 1.0 0.7823590000000001 0.33037 0.515229 1.0000\n O O30 1.0 0.45405599999999996 0.1860859999999999 0.6718489999999999 1.0000\n O O31 1.0 0.882584 0.541448 0.128018 1.0000\n O O32 1.0 0.34140499999999996 0.5840409999999999 0.45823899999999995 1.0000\n O O33 1.0 0.7573840000000003 0.875742 0.41305499999999995 1.0000\n O O34 1.0 0.8402130000000003 0.459557 0.584992 1.0000\n O O35 1.0 0.38371100000000025 0.12828500000000004 0.543287 1.0000\n O O36 1.0 0.256056 0.414929 0.872517 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12C6Cl6O36Fl\n_chemical_formula_sum \"Mg12 C6 Cl6 O36 Fl1\"\n_cell_length_a 7.518464\n_cell_length_b 13.36744087\n_cell_length_c 13.44225658\n_cell_angle_alpha 116.23411858999998\n_cell_angle_beta 100.70271424\n_cell_angle_gamma 100.87069873999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6601370000000003 0.397878 0.4173139999999999 1.0000\n Mg Mg2 1.0 0.264549 0.019827999999999936 0.6020889999999999 1.0000\n Mg Mg3 1.0 0.2446959999999999 0.5817689999999999 0.9803959999999999 1.0000\n Mg Mg4 1.0 0.764665 0.600914 0.019964 1.0000\n Mg Mg5 1.0 0.15687 0.413353 0.396014 1.0000\n Mg Mg6 1.0 0.7440449999999998 0.9805389999999999 0.5811909999999999 1.0000\n Mg Mg7 1.0 0.13446199999999994 0.5953829999999999 0.25246199999999996 1.0000\n Mg Mg8 1.0 0.5400470000000004 0.658967 0.404787 1.0000\n Mg Mg9 1.0 0.8827420000000002 0.7486249999999999 0.34058199999999994 1.0000\n Mg Mg10 1.0 0.039812999999999994 0.406856 0.658123 1.0000\n Mg Mg11 1.0 0.6353180000000004 0.25386099999999995 0.595581 1.0000\n Mg Mg12 1.0 0.3828980000000002 0.343059 0.747515 1.0000\n C C1 1.0 0.864831 0.547279 0.387553 1.0000\n C C2 1.0 0.319251 0.841439 0.452908 1.0000\n C C3 1.0 0.47744900000000035 0.611945 0.158786 1.0000\n C C4 1.0 0.8191480000000002 0.4533589999999999 0.8413219999999998 1.0000\n C C5 1.0 0.363122 0.386769 0.545413 1.0000\n C C6 1.0 0.9788610000000002 0.15999600000000003 0.6131409999999999 1.0000\n Cl Cl1 1.0 0.539836 0.328951 0.147797 1.0000\n Cl Cl2 1.0 0.19506699999999993 0.8205699999999999 0.673286 1.0000\n Cl Cl3 1.0 0.38709700000000014 0.852963 0.178371 1.0000\n Cl Cl4 1.0 0.7016560000000001 0.673925 0.82197 1.0000\n Cl Cl5 1.0 0.01730099999999997 0.14174099999999992 0.333094 1.0000\n Cl Cl6 1.0 0.8767410000000001 0.1770639999999999 0.8507479999999997 1.0000\n O O1 1.0 0.540214 0.282493 0.24022599999999994 1.0000\n O O2 1.0 0.26076100000000013 0.95973 0.7193629999999999 1.0000\n O O3 1.0 0.301751 0.759887 0.040677 1.0000\n O O4 1.0 0.761268 0.719252 0.960083 1.0000\n O O5 1.0 0.029272999999999997 0.233611 0.28515 1.0000\n O O6 1.0 0.7982050000000004 0.03857300000000003 0.75772 1.0000\n O O7 1.0 0.9136800000000005 0.4569229999999999 0.3820239999999999 1.0000\n O O8 1.0 0.4581009999999999 0.92465 0.5424279999999999 1.0000\n O O9 1.0 0.5323399999999999 0.616271 0.07400599999999999 1.0000\n O O10 1.0 0.958277 0.541982 0.9256709999999998 1.0000\n O O11 1.0 0.41057399999999994 0.3788889999999999 0.4543609999999999 1.0000\n O O12 1.0 0.03298 0.074878 0.61762 1.0000\n O O13 1.0 0.712209 0.559113 0.418538 1.0000\n O O14 1.0 0.15502900000000017 0.861383 0.441142 1.0000\n O O15 1.0 0.29389399999999993 0.580606 0.13982599999999998 1.0000\n O O16 1.0 0.6542339999999998 0.44109199999999993 0.8605049999999997 1.0000\n O O17 1.0 0.21040699999999998 0.41765099999999994 0.5569549999999999 1.0000\n O O18 1.0 0.7948060000000003 0.14077299999999998 0.5817089999999999 1.0000\n O O19 1.0 0.9595110000000001 0.6187959999999999 0.36303499999999994 1.0000\n O O20 1.0 0.34139299999999995 0.7457029999999998 0.381695 1.0000\n O O21 1.0 0.5961949999999999 0.6381759999999999 0.254791 1.0000\n O O22 1.0 0.841505 0.383579 0.745372 1.0000\n O O23 1.0 0.459243 0.364349 0.617864 1.0000\n O O24 1.0 0.097135 0.256421 0.63877 1.0000\n O O25 1.0 0.280599 0.514305 0.330586 1.0000\n O O26 1.0 0.768212 0.8157579999999999 0.4825109999999999 1.0000\n O O27 1.0 0.9534060000000002 0.671048 0.185028 1.0000\n O O28 1.0 0.26762500000000017 0.4866139999999999 0.8147509999999999 1.0000\n O O29 1.0 0.7823590000000001 0.33037 0.515229 1.0000\n O O30 1.0 0.45405599999999996 0.1860859999999999 0.6718489999999999 1.0000\n O O31 1.0 0.882584 0.541448 0.128018 1.0000\n O O32 1.0 0.34140499999999996 0.5840409999999999 0.45823899999999995 1.0000\n O O33 1.0 0.7573840000000003 0.875742 0.41305499999999995 1.0000\n O O34 1.0 0.8402130000000003 0.459557 0.584992 1.0000\n O O35 1.0 0.38371100000000025 0.12828500000000004 0.543287 1.0000\n O O36 1.0 0.256056 0.414929 0.872517 1.0000\n Fl Fl1 1.0 0.49396481000000025 0.708592895 0.45669203999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c90d976a-6a5c-4be5-b49b-f50f5311ca7b", "mp_id": "mp-1233509", "action_prompt": "Insert a Cn atom in the line between atoms at indices 2 and 18, and the inserted atom must be 1.07 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaSm4Tm4O12\n_chemical_formula_sum \"Ca1 Sm4 Tm4 O12\"\n_cell_length_a 6.15719197\n_cell_length_b 8.540944\n_cell_length_c 5.87282362\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.73624520999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.744107 0.25 0.087361 1.0000\n Sm Sm1 1.0 0.172192 0.25 0.918978 1.0000\n Sm Sm2 1.0 0.426482 0.75 0.457594 1.0000\n Sm Sm3 1.0 0.556159 0.25 0.566905 1.0000\n Sm Sm4 1.0 0.942842 0.75 0.014342 1.0000\n Tm Tm1 1.0 0.9878579999999999 0.9947229999999999 0.501025 1.0000\n Tm Tm2 1.0 0.9878579999999999 0.505277 0.501025 1.0000\n Tm Tm3 1.0 0.485094 0.9691620000000001 0.9829280000000001 1.0000\n Tm Tm4 1.0 0.485094 0.530838 0.9829280000000001 1.0000\n O O1 1.0 0.059086 0.75 0.639129 1.0000\n O O2 1.0 0.19564999999999996 0.58418 0.19322500000000004 1.0000\n O O3 1.0 0.19564999999999996 0.9158199999999999 0.19322500000000004 1.0000\n O O4 1.0 0.303064 0.45184699999999994 0.673598 1.0000\n O O5 1.0 0.303064 0.048153 0.673598 1.0000\n O O6 1.0 0.401458 0.25 0.20851799999999998 1.0000\n O O7 1.0 0.565171 0.75 0.8310940000000001 1.0000\n O O8 1.0 0.695251 0.92156 0.284743 1.0000\n O O9 1.0 0.695251 0.57844 0.284743 1.0000\n O O10 1.0 0.8102220000000001 0.057797999999999995 0.822214 1.0000\n O O11 1.0 0.8102220000000001 0.442202 0.822214 1.0000\n O O12 1.0 0.917808 0.25 0.423113 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaSm4Tm4O12Cn\n_chemical_formula_sum \"Ca1 Sm4 Tm4 O12 Cn1\"\n_cell_length_a 6.15719197\n_cell_length_b 8.540944\n_cell_length_c 5.87282362\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.73624520999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.744107 0.25 0.087361 1.0000\n Sm Sm1 1.0 0.172192 0.25 0.918978 1.0000\n Sm Sm2 1.0 0.426482 0.75 0.457594 1.0000\n Sm Sm3 1.0 0.556159 0.25 0.566905 1.0000\n Sm Sm4 1.0 0.942842 0.75 0.014342 1.0000\n Tm Tm1 1.0 0.9878579999999999 0.9947229999999999 0.501025 1.0000\n Tm Tm2 1.0 0.9878579999999999 0.505277 0.501025 1.0000\n Tm Tm3 1.0 0.485094 0.9691620000000001 0.9829280000000001 1.0000\n Tm Tm4 1.0 0.485094 0.530838 0.9829280000000001 1.0000\n O O1 1.0 0.059086 0.75 0.639129 1.0000\n O O2 1.0 0.19564999999999996 0.58418 0.19322500000000004 1.0000\n O O3 1.0 0.19564999999999996 0.9158199999999999 0.19322500000000004 1.0000\n O O4 1.0 0.303064 0.45184699999999994 0.673598 1.0000\n O O5 1.0 0.303064 0.048153 0.673598 1.0000\n O O6 1.0 0.401458 0.25 0.20851799999999998 1.0000\n O O7 1.0 0.565171 0.75 0.8310940000000001 1.0000\n O O8 1.0 0.695251 0.92156 0.284743 1.0000\n O O9 1.0 0.695251 0.57844 0.284743 1.0000\n O O10 1.0 0.8102220000000001 0.057797999999999995 0.822214 1.0000\n O O11 1.0 0.8102220000000001 0.442202 0.822214 1.0000\n O O12 1.0 0.917808 0.25 0.423113 1.0000\n Cn Cn1 1.0 0.48749665999999997 0.639939882 0.5155685799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83fda7d8-3836-4e2d-b8e6-ba28c8a15708", "mp_id": "mp-2230445", "action_prompt": "Insert a Tl atom in the line between atoms at indices 6 and 1, and the inserted atom must be 0.78 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn6O7F5\n_chemical_formula_sum \"Mg1 Mn6 O7 F5\"\n_cell_length_a 5.1158998\n_cell_length_b 7.606077739999999\n_cell_length_c 5.84774966\n_cell_angle_alpha 94.61415666\n_cell_angle_beta 83.67986341\n_cell_angle_gamma 93.05168575\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027348169999999998 0.1704249 0.65071559 1.0000\n Mn Mn1 1.0 0.52942936 0.98788353 0.54332424 1.0000\n Mn Mn2 1.0 0.52031023 0.67798223 0.18609190000000003 1.0000\n Mn Mn3 1.0 0.51107245 0.36262901 0.80846794 1.0000\n Mn Mn4 1.0 0.97426148 0.6807439300000001 0.66915517 1.0000\n Mn Mn5 1.0 0.87762496 0.3585665 0.28401295 1.0000\n Mn Mn6 1.0 0.019360949999999995 0.97428388 0.06081006 1.0000\n O O1 1.0 0.84765253 0.42436007 0.63666958 1.0000\n O O2 1.0 0.80888014 0.76665431 0.9974292899999999 1.0000\n O O3 1.0 0.85853069 0.08835457000000002 0.3534461300000001 1.0000\n O O4 1.0 0.68377589 0.75783991 0.4996592 1.0000\n O O5 1.0 0.61815745 0.44685055 0.09880267 1.0000\n O O6 1.0 0.39738188 0.22536315 0.54926036 1.0000\n O O7 1.0 0.16386827 0.9217082100000004 0.72077683 1.0000\n F F1 1.0 0.7037787 0.10759153000000002 0.8512504499999999 1.0000\n F F2 1.0 0.27353613000000004 0.58266882 0.8241189899999999 1.0000\n F F3 1.0 0.3511125299999999 0.90995299 0.21640232 1.0000\n F F4 1.0 0.17524840000000003 0.5852045600000003 0.3318999 1.0000\n F F5 1.0 0.15866879 0.23760635999999996 0.99151943 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn6O7F5Tl\n_chemical_formula_sum \"Mg1 Mn6 O7 F5 Tl1\"\n_cell_length_a 5.1158998\n_cell_length_b 7.606077739999999\n_cell_length_c 5.84774966\n_cell_angle_alpha 94.61415666\n_cell_angle_beta 83.67986341\n_cell_angle_gamma 93.05168575\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027348169999999998 0.1704249 0.65071559 1.0000\n Mn Mn1 1.0 0.52942936 0.98788353 0.54332424 1.0000\n Mn Mn2 1.0 0.52031023 0.67798223 0.18609190000000003 1.0000\n Mn Mn3 1.0 0.51107245 0.36262901 0.80846794 1.0000\n Mn Mn4 1.0 0.97426148 0.6807439300000001 0.66915517 1.0000\n Mn Mn5 1.0 0.87762496 0.3585665 0.28401295 1.0000\n Mn Mn6 1.0 0.019360949999999995 0.97428388 0.06081006 1.0000\n O O1 1.0 0.84765253 0.42436007 0.63666958 1.0000\n O O2 1.0 0.80888014 0.76665431 0.9974292899999999 1.0000\n O O3 1.0 0.85853069 0.08835457000000002 0.3534461300000001 1.0000\n O O4 1.0 0.68377589 0.75783991 0.4996592 1.0000\n O O5 1.0 0.61815745 0.44685055 0.09880267 1.0000\n O O6 1.0 0.39738188 0.22536315 0.54926036 1.0000\n O O7 1.0 0.16386827 0.9217082100000004 0.72077683 1.0000\n F F1 1.0 0.7037787 0.10759153000000002 0.8512504499999999 1.0000\n F F2 1.0 0.27353613000000004 0.58266882 0.8241189899999999 1.0000\n F F3 1.0 0.3511125299999999 0.90995299 0.21640232 1.0000\n F F4 1.0 0.17524840000000003 0.5852045600000003 0.3318999 1.0000\n F F5 1.0 0.15866879 0.23760635999999996 0.99151943 1.0000\n Tl Tl1 1.0 0.11729408471999998 0.9768950127999999 0.15345278256 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8632e54f-0c92-4c54-98b7-2fc066cf81a5", "mp_id": "mp-1033378", "action_prompt": "Insert a Fr atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.45 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6CrBiO8\n_chemical_formula_sum \"Mg6 Cr1 Bi1 O8\"\n_cell_length_a 9.14803218\n_cell_length_b 4.48557092\n_cell_length_c 4.48557092\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27181798 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.72818202 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27181798 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.72818202 0.4999999999999999 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27510358 0.0 0.0 1.0000\n O O2 1.0 0.72489642 0.0 0.0 1.0000\n O O3 1.0 0.272043 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.727957 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6CrBiO8Fr\n_chemical_formula_sum \"Mg6 Cr1 Bi1 O8 Fr1\"\n_cell_length_a 9.14803218\n_cell_length_b 4.48557092\n_cell_length_c 4.48557092\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.27181798 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.72818202 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.27181798 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.72818202 0.4999999999999999 0.0 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.27510358 0.0 0.0 1.0000\n O O2 1.0 0.72489642 0.0 0.0 1.0000\n O O3 1.0 0.272043 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.727957 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Fr Fr1 1.0 0.39184172252 0.0 0.23699999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5d6927a-aebc-49fa-bbb1-0b852e7e3f11", "mp_id": "mp-555231", "action_prompt": "Insert a In atom in the line between atoms at indices 20 and 24, and the inserted atom must be 0.68 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Bi4P8O32\n_chemical_formula_sum \"Ba6 Bi4 P8 O32\"\n_cell_length_a 11.31972441\n_cell_length_b 11.31972441\n_cell_length_c 8.859109460000003\n_cell_angle_alpha 71.80341612\n_cell_angle_beta 71.80341612\n_cell_angle_gamma 46.157378329999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.27757399999999993 0.154986 0.22674500000000006 1.0000\n Ba Ba2 1.0 0.0549389999999997 0.9450610000000006 0.75 1.0000\n Ba Ba3 1.0 0.945061 0.05493900000000001 0.25 1.0000\n Ba Ba4 1.0 0.8450139999999999 0.7224260000000003 0.273255 1.0000\n Ba Ba5 1.0 0.7224260000000001 0.8450139999999999 0.7732550000000004 1.0000\n Ba Ba6 1.0 0.1549859999999999 0.27757400000000015 0.726745 1.0000\n Bi Bi1 1.0 0.5250910000000001 0.639287 0.31261300000000014 1.0000\n Bi Bi2 1.0 0.4749089999999998 0.36071300000000034 0.687387 1.0000\n Bi Bi3 1.0 0.3607130000000001 0.47490899999999997 0.18738700000000005 1.0000\n Bi Bi4 1.0 0.6392870000000004 0.5250909999999999 0.8126130000000001 1.0000\n P P1 1.0 0.4520179999999997 0.8381320000000003 0.549193 1.0000\n P P2 1.0 0.32346099999999967 0.8979370000000003 0.010999 1.0000\n P P3 1.0 0.897937 0.323461 0.510999 1.0000\n P P4 1.0 0.16186800000000004 0.547982 0.950807 1.0000\n P P5 1.0 0.5479819999999999 0.16186799999999998 0.450807 1.0000\n P P6 1.0 0.10206300000000006 0.676539 0.489001 1.0000\n P P7 1.0 0.8381320000000001 0.452018 0.049193 1.0000\n P P8 1.0 0.676539 0.10206300000000001 0.989001 1.0000\n O O1 1.0 0.5499650000000001 0.2948670000000001 0.9974540000000001 1.0000\n O O2 1.0 0.7104 0.09903400000000007 0.80126 1.0000\n O O3 1.0 0.5989789999999999 0.742581 0.645597 1.0000\n O O4 1.0 0.705133 0.45003499999999996 0.502546 1.0000\n O O5 1.0 0.8154560000000001 0.530835 0.865843 1.0000\n O O6 1.0 0.09903399999999997 0.7104 0.30126 1.0000\n O O7 1.0 0.38638199999999995 0.7458560000000001 0.600351 1.0000\n O O8 1.0 0.021727000000000007 0.321189 0.06089100000000001 1.0000\n O O9 1.0 0.3984919999999999 0.9781650000000001 0.924782 1.0000\n O O10 1.0 0.2895999999999998 0.9009660000000004 0.19874 1.0000\n O O11 1.0 0.6788110000000002 0.978273 0.439109 1.0000\n O O12 1.0 0.18454400000000004 0.469165 0.13415700000000008 1.0000\n O O13 1.0 0.745856 0.386382 0.100351 1.0000\n O O14 1.0 0.01289299999999984 0.8394000000000004 0.546323 1.0000\n O O15 1.0 0.601508 0.021834999999999993 0.07521800000000003 1.0000\n O O16 1.0 0.450035 0.705133 0.002546 1.0000\n O O17 1.0 0.6136180000000003 0.25414400000000015 0.399649 1.0000\n O O18 1.0 0.46916500000000005 0.18454399999999996 0.6341570000000003 1.0000\n O O19 1.0 0.32118900000000006 0.021727 0.560891 1.0000\n O O20 1.0 0.40102099999999996 0.257419 0.35440300000000013 1.0000\n O O21 1.0 0.900966 0.2896 0.69874 1.0000\n O O22 1.0 0.978165 0.3984920000000001 0.42478200000000016 1.0000\n O O23 1.0 0.16059999999999985 0.987107 0.9536770000000003 1.0000\n O O24 1.0 0.02183500000000001 0.601508 0.5752180000000001 1.0000\n O O25 1.0 0.742581 0.598979 0.1455970000000001 1.0000\n O O26 1.0 0.2541440000000001 0.613618 0.899649 1.0000\n O O27 1.0 0.294867 0.549965 0.497454 1.0000\n O O28 1.0 0.9871070000000001 0.1606 0.453677 1.0000\n O O29 1.0 0.257419 0.40102099999999996 0.854403 1.0000\n O O30 1.0 0.9782730000000002 0.6788109999999999 0.9391090000000003 1.0000\n O O31 1.0 0.8394 0.012893000000000009 0.046323 1.0000\n O O32 1.0 0.530835 0.815456 0.36584300000000014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Bi4P8O32In\n_chemical_formula_sum \"Ba6 Bi4 P8 O32 In1\"\n_cell_length_a 11.31972441\n_cell_length_b 11.31972441\n_cell_length_c 8.859109460000003\n_cell_angle_alpha 71.80341612\n_cell_angle_beta 71.80341612\n_cell_angle_gamma 46.157378329999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.27757399999999993 0.154986 0.22674500000000006 1.0000\n Ba Ba2 1.0 0.0549389999999997 0.9450610000000006 0.75 1.0000\n Ba Ba3 1.0 0.945061 0.05493900000000001 0.25 1.0000\n Ba Ba4 1.0 0.8450139999999999 0.7224260000000003 0.273255 1.0000\n Ba Ba5 1.0 0.7224260000000001 0.8450139999999999 0.7732550000000004 1.0000\n Ba Ba6 1.0 0.1549859999999999 0.27757400000000015 0.726745 1.0000\n Bi Bi1 1.0 0.5250910000000001 0.639287 0.31261300000000014 1.0000\n Bi Bi2 1.0 0.4749089999999998 0.36071300000000034 0.687387 1.0000\n Bi Bi3 1.0 0.3607130000000001 0.47490899999999997 0.18738700000000005 1.0000\n Bi Bi4 1.0 0.6392870000000004 0.5250909999999999 0.8126130000000001 1.0000\n P P1 1.0 0.4520179999999997 0.8381320000000003 0.549193 1.0000\n P P2 1.0 0.32346099999999967 0.8979370000000003 0.010999 1.0000\n P P3 1.0 0.897937 0.323461 0.510999 1.0000\n P P4 1.0 0.16186800000000004 0.547982 0.950807 1.0000\n P P5 1.0 0.5479819999999999 0.16186799999999998 0.450807 1.0000\n P P6 1.0 0.10206300000000006 0.676539 0.489001 1.0000\n P P7 1.0 0.8381320000000001 0.452018 0.049193 1.0000\n P P8 1.0 0.676539 0.10206300000000001 0.989001 1.0000\n O O1 1.0 0.5499650000000001 0.2948670000000001 0.9974540000000001 1.0000\n O O2 1.0 0.7104 0.09903400000000007 0.80126 1.0000\n O O3 1.0 0.5989789999999999 0.742581 0.645597 1.0000\n O O4 1.0 0.705133 0.45003499999999996 0.502546 1.0000\n O O5 1.0 0.8154560000000001 0.530835 0.865843 1.0000\n O O6 1.0 0.09903399999999997 0.7104 0.30126 1.0000\n O O7 1.0 0.38638199999999995 0.7458560000000001 0.600351 1.0000\n O O8 1.0 0.021727000000000007 0.321189 0.06089100000000001 1.0000\n O O9 1.0 0.3984919999999999 0.9781650000000001 0.924782 1.0000\n O O10 1.0 0.2895999999999998 0.9009660000000004 0.19874 1.0000\n O O11 1.0 0.6788110000000002 0.978273 0.439109 1.0000\n O O12 1.0 0.18454400000000004 0.469165 0.13415700000000008 1.0000\n O O13 1.0 0.745856 0.386382 0.100351 1.0000\n O O14 1.0 0.01289299999999984 0.8394000000000004 0.546323 1.0000\n O O15 1.0 0.601508 0.021834999999999993 0.07521800000000003 1.0000\n O O16 1.0 0.450035 0.705133 0.002546 1.0000\n O O17 1.0 0.6136180000000003 0.25414400000000015 0.399649 1.0000\n O O18 1.0 0.46916500000000005 0.18454399999999996 0.6341570000000003 1.0000\n O O19 1.0 0.32118900000000006 0.021727 0.560891 1.0000\n O O20 1.0 0.40102099999999996 0.257419 0.35440300000000013 1.0000\n O O21 1.0 0.900966 0.2896 0.69874 1.0000\n O O22 1.0 0.978165 0.3984920000000001 0.42478200000000016 1.0000\n O O23 1.0 0.16059999999999985 0.987107 0.9536770000000003 1.0000\n O O24 1.0 0.02183500000000001 0.601508 0.5752180000000001 1.0000\n O O25 1.0 0.742581 0.598979 0.1455970000000001 1.0000\n O O26 1.0 0.2541440000000001 0.613618 0.899649 1.0000\n O O27 1.0 0.294867 0.549965 0.497454 1.0000\n O O28 1.0 0.9871070000000001 0.1606 0.453677 1.0000\n O O29 1.0 0.257419 0.40102099999999996 0.854403 1.0000\n O O30 1.0 0.9782730000000002 0.6788109999999999 0.9391090000000003 1.0000\n O O31 1.0 0.8394 0.012893000000000009 0.046323 1.0000\n O O32 1.0 0.530835 0.815456 0.36584300000000014 1.0000\n In In1 1.0 0.5417904069999999 0.7434619750000001 0.633425826 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34da8df9-ff70-42ee-ab9a-c575b6d706b3", "mp_id": "mp-1175381", "action_prompt": "Insert a Yb atom in the line between atoms at indices 16 and 24, and the inserted atom must be 0.92 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Co7O16\n_chemical_formula_sum \"Li9 Co7 O16\"\n_cell_length_a 4.85598167\n_cell_length_b 5.654774270000001\n_cell_length_c 9.73929776\n_cell_angle_alpha 89.33676523\n_cell_angle_beta 99.52640282\n_cell_angle_gamma 106.64988519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008105799999999911 0.62601605 0.37397544 1.0000\n Li Li2 1.0 0.50120149 0.25482987 0.7567223199999998 1.0000\n Li Li3 1.0 0.9991894199999998 0.37398395 0.6260245599999997 1.0000\n Li Li4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li5 1.0 0.01108559999999999 0.13179758999999996 0.8782729499999999 1.0000\n Li Li6 1.0 0.49879851 0.74517013 0.24327767999999997 1.0000\n Li Li7 1.0 0.9889144000000001 0.86820241 0.12172705 1.0000\n Li Li8 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0004737099999999892 0.37714101 0.12243479999999998 1.0000\n Co Co2 1.0 0.9995262900000002 0.62285899 0.8775651999999999 1.0000\n Co Co3 1.0 0.49999999999999994 5.635453031041524e-17 0.4999999999999998 1.0000\n Co Co4 1.0 0.49915367 0.2529032 0.2463701 1.0000\n Co Co5 1.0 0.0001040399999999224 0.87464985 0.6257621299999999 1.0000\n Co Co6 1.0 0.99989596 0.12535015 0.3742378699999999 1.0000\n Co Co7 1.0 0.50084633 0.7470967999999999 0.7536299 1.0000\n O O1 1.0 0.75360611 0.53555176 0.19008639 1.0000\n O O2 1.0 0.2388973 0.16432122 0.55442242 1.0000\n O O3 1.0 0.7387322100000002 0.28883161 0.42900665 1.0000\n O O4 1.0 0.24246279999999984 0.91507674 0.8060760499999999 1.0000\n O O5 1.0 0.73783273 0.0366664 0.67910843 1.0000\n O O6 1.0 0.22018905 0.66991989 0.05685725 1.0000\n O O7 1.0 0.7539765 0.80246406 0.9214796499999999 1.0000\n O O8 1.0 0.24170291 0.41645304 0.30436108 1.0000\n O O9 1.0 0.26126778999999994 0.71116839 0.5709933499999997 1.0000\n O O10 1.0 0.77981095 0.33008011 0.9431427499999999 1.0000\n O O11 1.0 0.2463938899999999 0.4644482399999999 0.8099136099999998 1.0000\n O O12 1.0 0.7575372 0.08492326 0.19392395 1.0000\n O O13 1.0 0.2460235 0.19753594000000002 0.07852034999999999 1.0000\n O O14 1.0 0.7611027000000002 0.8356787800000002 0.44557758 1.0000\n O O15 1.0 0.26216727 0.9633336 0.32089157 1.0000\n O O16 1.0 0.75829709 0.58354696 0.69563892 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Co7O16Yb\n_chemical_formula_sum \"Li9 Co7 O16 Yb1\"\n_cell_length_a 4.85598167\n_cell_length_b 5.654774270000001\n_cell_length_c 9.73929776\n_cell_angle_alpha 89.33676523\n_cell_angle_beta 99.52640282\n_cell_angle_gamma 106.64988519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008105799999999911 0.62601605 0.37397544 1.0000\n Li Li2 1.0 0.50120149 0.25482987 0.7567223199999998 1.0000\n Li Li3 1.0 0.9991894199999998 0.37398395 0.6260245599999997 1.0000\n Li Li4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li5 1.0 0.01108559999999999 0.13179758999999996 0.8782729499999999 1.0000\n Li Li6 1.0 0.49879851 0.74517013 0.24327767999999997 1.0000\n Li Li7 1.0 0.9889144000000001 0.86820241 0.12172705 1.0000\n Li Li8 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.0004737099999999892 0.37714101 0.12243479999999998 1.0000\n Co Co2 1.0 0.9995262900000002 0.62285899 0.8775651999999999 1.0000\n Co Co3 1.0 0.49999999999999994 5.635453031041524e-17 0.4999999999999998 1.0000\n Co Co4 1.0 0.49915367 0.2529032 0.2463701 1.0000\n Co Co5 1.0 0.0001040399999999224 0.87464985 0.6257621299999999 1.0000\n Co Co6 1.0 0.99989596 0.12535015 0.3742378699999999 1.0000\n Co Co7 1.0 0.50084633 0.7470967999999999 0.7536299 1.0000\n O O1 1.0 0.75360611 0.53555176 0.19008639 1.0000\n O O2 1.0 0.2388973 0.16432122 0.55442242 1.0000\n O O3 1.0 0.7387322100000002 0.28883161 0.42900665 1.0000\n O O4 1.0 0.24246279999999984 0.91507674 0.8060760499999999 1.0000\n O O5 1.0 0.73783273 0.0366664 0.67910843 1.0000\n O O6 1.0 0.22018905 0.66991989 0.05685725 1.0000\n O O7 1.0 0.7539765 0.80246406 0.9214796499999999 1.0000\n O O8 1.0 0.24170291 0.41645304 0.30436108 1.0000\n O O9 1.0 0.26126778999999994 0.71116839 0.5709933499999997 1.0000\n O O10 1.0 0.77981095 0.33008011 0.9431427499999999 1.0000\n O O11 1.0 0.2463938899999999 0.4644482399999999 0.8099136099999998 1.0000\n O O12 1.0 0.7575372 0.08492326 0.19392395 1.0000\n O O13 1.0 0.2460235 0.19753594000000002 0.07852034999999999 1.0000\n O O14 1.0 0.7611027000000002 0.8356787800000002 0.44557758 1.0000\n O O15 1.0 0.26216727 0.9633336 0.32089157 1.0000\n O O16 1.0 0.75829709 0.58354696 0.69563892 1.0000\n Yb Yb1 1.0 0.6630158591199998 0.5678652199199999 0.2601732706399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b739b7a-e338-45bd-9840-0f9a009f96e6", "mp_id": "mp-1523289", "action_prompt": "Insert a Lu atom in the line between atoms at indices 7 and 2, and the inserted atom must be 2.44 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaSn4O12\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaSn4O12Lu\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12 Lu1\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n Lu Lu1 1.0 0.39380922865000006 0.32697920854999996 0.7461231259000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e22b260a-9984-4ec2-9db0-764150443d68", "mp_id": "mp-607917", "action_prompt": "Insert a Te atom in the line between atoms at indices 19 and 31, and the inserted atom must be 4.81 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12\n_chemical_formula_sum \"La21 Fe8 Sn7 C12\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n", "output": "data_image0\n_chemical_formula_structural La21Fe8Sn7C12Te\n_chemical_formula_sum \"La21 Fe8 Sn7 C12 Te1\"\n_cell_length_a 11.6435625\n_cell_length_b 11.6435625\n_cell_length_c 11.643562499999998\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.09422499999999998 0.635258 0.635258 1.0000\n La La2 1.0 0.36474200000000007 0.364742 0.364742 1.0000\n La La3 1.0 0.635258 0.635258 0.635258 1.0000\n La La4 1.0 1.9070160436295276e-17 0.339825 0.660175 1.0000\n La La5 1.0 0.0 0.339825 0.0 1.0000\n La La6 1.0 0.339825 0.0 0.0 1.0000\n La La7 1.0 0.660175 0.0 0.339825 1.0000\n La La8 1.0 0.36474199999999996 0.905775 0.364742 1.0000\n La La9 1.0 0.6352580000000002 0.6352579999999999 0.094225 1.0000\n La La10 1.0 0.660175 0.339825 0.0 1.0000\n La La11 1.0 0.33982499999999993 0.0 0.660175 1.0000\n La La12 1.0 0.33982499999999993 0.660175 0.0 1.0000\n La La13 1.0 0.0 0.0 0.660175 1.0000\n La La14 1.0 0.635258 0.09422499999999989 0.635258 1.0000\n La La15 1.0 0.0 0.0 0.339825 1.0000\n La La16 1.0 0.660175 0.0 0.0 1.0000\n La La17 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n La La18 1.0 3.814032087259055e-17 0.660175 0.339825 1.0000\n La La19 1.0 0.905775 0.364742 0.364742 1.0000\n La La20 1.0 0.0 0.660175 0.0 1.0000\n La La21 1.0 0.36474199999999996 0.364742 0.905775 1.0000\n Fe Fe1 1.0 0.411516 0.196162 0.196161 1.0000\n Fe Fe2 1.0 0.5884850000000001 0.8038380000000003 0.803838 1.0000\n Fe Fe3 1.0 0.8038389999999999 0.8038380000000003 0.803838 1.0000\n Fe Fe4 1.0 0.8038380000000003 0.588485 0.803838 1.0000\n Fe Fe5 1.0 0.19616200000000003 0.19616199999999998 0.411515 1.0000\n Fe Fe6 1.0 0.19616200000000003 0.411515 0.196161 1.0000\n Fe Fe7 1.0 0.19616200000000003 0.196162 0.196161 1.0000\n Fe Fe8 1.0 0.8038380000000003 0.803838 0.588484 1.0000\n Sn Sn1 1.0 0.2893370000000001 0.7106629999999998 0.289337 1.0000\n Sn Sn2 1.0 0.2893369999999999 0.7106630000000002 0.710663 1.0000\n Sn Sn3 1.0 0.710663 0.289337 0.710663 1.0000\n Sn Sn4 1.0 0.710663 0.289337 0.289337 1.0000\n Sn Sn5 1.0 0.0 0.0 0.0 1.0000\n Sn Sn6 1.0 0.28933699999999996 0.289337 0.710663 1.0000\n Sn Sn7 1.0 0.7106630000000004 0.7106629999999998 0.289337 1.0000\n C C1 1.0 0.8898960000000002 0.610104 0.610104 1.0000\n C C2 1.0 0.38989599999999996 0.110104 0.11010400000000001 1.0000\n C C3 1.0 0.6101039999999999 0.889896 0.610104 1.0000\n C C4 1.0 0.110104 0.11010399999999997 0.389896 1.0000\n C C5 1.0 0.8898960000000002 0.889896 0.610104 1.0000\n C C6 1.0 0.38989600000000013 0.11010399999999997 0.389896 1.0000\n C C7 1.0 0.11010399999999995 0.38989599999999996 0.11010400000000001 1.0000\n C C8 1.0 0.6101040000000002 0.610104 0.8898960000000001 1.0000\n C C9 1.0 0.8898959999999999 0.610104 0.8898960000000001 1.0000\n C C10 1.0 0.6101039999999998 0.889896 0.8898960000000001 1.0000\n C C11 1.0 0.3898959999999997 0.38989599999999996 0.11010400000000001 1.0000\n C C12 1.0 0.11010400000000008 0.3898959999999999 0.389896 1.0000\n Te Te1 1.0 0.276447907 0.515919018 0.27644790700000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "270ffd91-1455-47a3-b805-76a8ea2ea14c", "mp_id": "mp-759596", "action_prompt": "Insert a P atom in the line between atoms at indices 6 and 5, and the inserted atom must be 9.07 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Bi4P8O28\n_chemical_formula_sum \"Li4 Bi4 P8 O28\"\n_cell_length_a 5.614483\n_cell_length_b 8.909416\n_cell_length_c 14.112306079999998\n_cell_angle_alpha 59.75628626999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.217684 0.24591500000000008 0.988933 1.0000\n Li Li2 1.0 0.717684 0.754085 0.511067 1.0000\n Li Li3 1.0 0.282316 0.24591499999999997 0.48893300000000006 1.0000\n Li Li4 1.0 0.7823160000000001 0.7540850000000002 0.011066999999999999 1.0000\n Bi Bi1 1.0 0.302233 0.48061000000000004 0.665576 1.0000\n Bi Bi2 1.0 0.8022330000000001 0.51939 0.834424 1.0000\n Bi Bi3 1.0 0.19776700000000005 0.48061000000000004 0.16557600000000003 1.0000\n Bi Bi4 1.0 0.6977670000000001 0.51939 0.334424 1.0000\n P P1 1.0 0.748477 0.173384 0.842814 1.0000\n P P2 1.0 0.20127800000000004 0.672433 0.39022400000000007 1.0000\n P P3 1.0 0.24847700000000003 0.826616 0.657186 1.0000\n P P4 1.0 0.298722 0.6724330000000001 0.890224 1.0000\n P P5 1.0 0.701278 0.327567 0.109776 1.0000\n P P6 1.0 0.751523 0.173384 0.342814 1.0000\n P P7 1.0 0.798722 0.32756699999999994 0.609776 1.0000\n P P8 1.0 0.251523 0.826616 0.157186 1.0000\n O O1 1.0 0.978234 0.28309599999999996 0.830812 1.0000\n O O2 1.0 0.53975 0.2946650000000001 0.84017 1.0000\n O O3 1.0 0.7094060000000001 0.489362 0.614363 1.0000\n O O4 1.0 0.930536 0.673704 0.402413 1.0000\n O O5 1.0 0.277913 0.833509 0.271456 1.0000\n O O6 1.0 0.336215 0.694754 0.47693500000000005 1.0000\n O O7 1.0 0.254936 0.008368999999999993 0.06601 1.0000\n O O8 1.0 0.209406 0.510638 0.885637 1.0000\n O O9 1.0 0.03975 0.7053350000000002 0.65983 1.0000\n O O10 1.0 0.478234 0.716904 0.6691880000000001 1.0000\n O O11 1.0 0.754936 0.9916310000000002 0.43399 1.0000\n O O12 1.0 0.569464 0.6737039999999999 0.9024130000000001 1.0000\n O O13 1.0 0.8362150000000003 0.305246 0.023065 1.0000\n O O14 1.0 0.777913 0.166491 0.228544 1.0000\n O O15 1.0 0.22208700000000003 0.833509 0.771456 1.0000\n O O16 1.0 0.16378500000000001 0.6947540000000001 0.976935 1.0000\n O O17 1.0 0.4305360000000001 0.3262959999999999 0.09758700000000001 1.0000\n O O18 1.0 0.24506400000000003 0.008368999999999975 0.56601 1.0000\n O O19 1.0 0.521766 0.28309599999999996 0.33081200000000005 1.0000\n O O20 1.0 0.9602500000000003 0.29466499999999995 0.34017 1.0000\n O O21 1.0 0.7905940000000001 0.489362 0.114363 1.0000\n O O22 1.0 0.745064 0.9916310000000002 0.93399 1.0000\n O O23 1.0 0.663785 0.305246 0.523065 1.0000\n O O24 1.0 0.7220870000000001 0.16649100000000003 0.728544 1.0000\n O O25 1.0 0.069464 0.3262960000000002 0.597587 1.0000\n O O26 1.0 0.2905940000000001 0.5106380000000003 0.385637 1.0000\n O O27 1.0 0.4602500000000001 0.7053350000000004 0.15983 1.0000\n O O28 1.0 0.021766 0.7169039999999999 0.16918800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Bi4P8O28P\n_chemical_formula_sum \"Li4 Bi4 P9 O28\"\n_cell_length_a 5.614483\n_cell_length_b 8.909416\n_cell_length_c 14.112306079999998\n_cell_angle_alpha 59.75628626999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.217684 0.24591500000000008 0.988933 1.0000\n Li Li2 1.0 0.717684 0.754085 0.511067 1.0000\n Li Li3 1.0 0.282316 0.24591499999999997 0.48893300000000006 1.0000\n Li Li4 1.0 0.7823160000000001 0.7540850000000002 0.011066999999999999 1.0000\n Bi Bi1 1.0 0.302233 0.48061000000000004 0.665576 1.0000\n Bi Bi2 1.0 0.8022330000000001 0.51939 0.834424 1.0000\n Bi Bi3 1.0 0.19776700000000005 0.48061000000000004 0.16557600000000003 1.0000\n Bi Bi4 1.0 0.6977670000000001 0.51939 0.334424 1.0000\n P P1 1.0 0.748477 0.173384 0.842814 1.0000\n P P2 1.0 0.20127800000000004 0.672433 0.39022400000000007 1.0000\n P P3 1.0 0.24847700000000003 0.826616 0.657186 1.0000\n P P4 1.0 0.298722 0.6724330000000001 0.890224 1.0000\n P P5 1.0 0.701278 0.327567 0.109776 1.0000\n P P6 1.0 0.751523 0.173384 0.342814 1.0000\n P P7 1.0 0.798722 0.32756699999999994 0.609776 1.0000\n P P8 1.0 0.251523 0.826616 0.157186 1.0000\n O O1 1.0 0.978234 0.28309599999999996 0.830812 1.0000\n O O2 1.0 0.53975 0.2946650000000001 0.84017 1.0000\n O O3 1.0 0.7094060000000001 0.489362 0.614363 1.0000\n O O4 1.0 0.930536 0.673704 0.402413 1.0000\n O O5 1.0 0.277913 0.833509 0.271456 1.0000\n O O6 1.0 0.336215 0.694754 0.47693500000000005 1.0000\n O O7 1.0 0.254936 0.008368999999999993 0.06601 1.0000\n O O8 1.0 0.209406 0.510638 0.885637 1.0000\n O O9 1.0 0.03975 0.7053350000000002 0.65983 1.0000\n O O10 1.0 0.478234 0.716904 0.6691880000000001 1.0000\n O O11 1.0 0.754936 0.9916310000000002 0.43399 1.0000\n O O12 1.0 0.569464 0.6737039999999999 0.9024130000000001 1.0000\n O O13 1.0 0.8362150000000003 0.305246 0.023065 1.0000\n O O14 1.0 0.777913 0.166491 0.228544 1.0000\n O O15 1.0 0.22208700000000003 0.833509 0.771456 1.0000\n O O16 1.0 0.16378500000000001 0.6947540000000001 0.976935 1.0000\n O O17 1.0 0.4305360000000001 0.3262959999999999 0.09758700000000001 1.0000\n O O18 1.0 0.24506400000000003 0.008368999999999975 0.56601 1.0000\n O O19 1.0 0.521766 0.28309599999999996 0.33081200000000005 1.0000\n O O20 1.0 0.9602500000000003 0.29466499999999995 0.34017 1.0000\n O O21 1.0 0.7905940000000001 0.489362 0.114363 1.0000\n O O22 1.0 0.745064 0.9916310000000002 0.93399 1.0000\n O O23 1.0 0.663785 0.305246 0.523065 1.0000\n O O24 1.0 0.7220870000000001 0.16649100000000003 0.728544 1.0000\n O O25 1.0 0.069464 0.3262960000000002 0.597587 1.0000\n O O26 1.0 0.2905940000000001 0.5106380000000003 0.385637 1.0000\n O O27 1.0 0.4602500000000001 0.7053350000000004 0.15983 1.0000\n O O28 1.0 0.021766 0.7169039999999999 0.16918800000000003 1.0000\n P P9 1.0 0.735137274 0.5150854200000001 0.760181872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbe1500e-62bf-447a-807a-4466a7ee6c67", "mp_id": "mp-1207656", "action_prompt": "Insert a Lu atom in the line between atoms at indices 5 and 18, and the inserted atom must be 6.10 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Pt4F28\n_chemical_formula_sum \"Y4 Pt4 F28\"\n_cell_length_a 5.41969803\n_cell_length_b 8.78192589\n_cell_length_c 11.88004866\n_cell_angle_alpha 62.30397471\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.26155201 0.81334645 0.26404317 1.0000\n Y Y2 1.0 0.7384479899999999 0.18665355000000003 0.73595683 1.0000\n Y Y3 1.0 0.76155201 0.18665354999999997 0.23595683000000003 1.0000\n Y Y4 1.0 0.23844798999999997 0.8133464500000002 0.7640431699999999 1.0000\n Pt Pt1 1.0 0.7582816599999999 0.72823481 0.0425874 1.0000\n Pt Pt2 1.0 0.24171834 0.27176519000000005 0.9574126 1.0000\n Pt Pt3 1.0 0.25828166 0.27176519000000005 0.4574126 1.0000\n Pt Pt4 1.0 0.74171834 0.72823481 0.5425874 1.0000\n F F1 1.0 0.93206668 0.70540087 0.41252134 1.0000\n F F2 1.0 0.06793332 0.29459913 0.58747866 1.0000\n F F3 1.0 0.43206668 0.29459913 0.08747866 1.0000\n F F4 1.0 0.56793332 0.7054008699999998 0.91252134 1.0000\n F F5 1.0 0.45805797 0.72231222 0.13402457 1.0000\n F F6 1.0 0.54194203 0.27768777999999994 0.8659754300000001 1.0000\n F F7 1.0 0.95805797 0.27768777999999994 0.36597543 1.0000\n F F8 1.0 0.04194203 0.7223122200000001 0.63402457 1.0000\n F F9 1.0 0.94197045 0.74426485 0.17731327 1.0000\n F F10 1.0 0.05802955 0.2557351499999999 0.82268673 1.0000\n F F11 1.0 0.44197045 0.2557351499999999 0.32268673 1.0000\n F F12 1.0 0.55802955 0.7442648499999999 0.67731327 1.0000\n F F13 1.0 0.77587731 0.47893057 0.13992356 1.0000\n F F14 1.0 0.22412269 0.52106943 0.86007644 1.0000\n F F15 1.0 0.27587731 0.5210694300000001 0.36007644 1.0000\n F F16 1.0 0.72412269 0.47893057 0.63992356 1.0000\n F F17 1.0 0.93349064 0.27427029 0.04114715 1.0000\n F F18 1.0 0.06650936 0.7257297099999999 0.95885285 1.0000\n F F19 1.0 0.43349064 0.7257297099999998 0.45885285000000003 1.0000\n F F20 1.0 0.56650936 0.27427029 0.54114715 1.0000\n F F21 1.0 0.7466028600000001 0.9777647399999999 0.44977073999999995 1.0000\n F F22 1.0 0.25339714 0.02223525999999998 0.55022926 1.0000\n F F23 1.0 0.24660286 0.022235259999999996 0.05022926 1.0000\n F F24 1.0 0.75339714 0.9777647400000001 0.9497707399999998 1.0000\n F F25 1.0 0.59694506 0.96492233 0.23158387 1.0000\n F F26 1.0 0.40305494 0.03507766999999996 0.7684161300000001 1.0000\n F F27 1.0 0.09694506000000001 0.035077669999999984 0.26841613 1.0000\n F F28 1.0 0.90305494 0.96492233 0.73158387 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Pt4F28Lu\n_chemical_formula_sum \"Y4 Pt4 F28 Lu1\"\n_cell_length_a 5.41969803\n_cell_length_b 8.78192589\n_cell_length_c 11.88004866\n_cell_angle_alpha 62.30397471\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.26155201 0.81334645 0.26404317 1.0000\n Y Y2 1.0 0.7384479899999999 0.18665355000000003 0.73595683 1.0000\n Y Y3 1.0 0.76155201 0.18665354999999997 0.23595683000000003 1.0000\n Y Y4 1.0 0.23844798999999997 0.8133464500000002 0.7640431699999999 1.0000\n Pt Pt1 1.0 0.7582816599999999 0.72823481 0.0425874 1.0000\n Pt Pt2 1.0 0.24171834 0.27176519000000005 0.9574126 1.0000\n Pt Pt3 1.0 0.25828166 0.27176519000000005 0.4574126 1.0000\n Pt Pt4 1.0 0.74171834 0.72823481 0.5425874 1.0000\n F F1 1.0 0.93206668 0.70540087 0.41252134 1.0000\n F F2 1.0 0.06793332 0.29459913 0.58747866 1.0000\n F F3 1.0 0.43206668 0.29459913 0.08747866 1.0000\n F F4 1.0 0.56793332 0.7054008699999998 0.91252134 1.0000\n F F5 1.0 0.45805797 0.72231222 0.13402457 1.0000\n F F6 1.0 0.54194203 0.27768777999999994 0.8659754300000001 1.0000\n F F7 1.0 0.95805797 0.27768777999999994 0.36597543 1.0000\n F F8 1.0 0.04194203 0.7223122200000001 0.63402457 1.0000\n F F9 1.0 0.94197045 0.74426485 0.17731327 1.0000\n F F10 1.0 0.05802955 0.2557351499999999 0.82268673 1.0000\n F F11 1.0 0.44197045 0.2557351499999999 0.32268673 1.0000\n F F12 1.0 0.55802955 0.7442648499999999 0.67731327 1.0000\n F F13 1.0 0.77587731 0.47893057 0.13992356 1.0000\n F F14 1.0 0.22412269 0.52106943 0.86007644 1.0000\n F F15 1.0 0.27587731 0.5210694300000001 0.36007644 1.0000\n F F16 1.0 0.72412269 0.47893057 0.63992356 1.0000\n F F17 1.0 0.93349064 0.27427029 0.04114715 1.0000\n F F18 1.0 0.06650936 0.7257297099999999 0.95885285 1.0000\n F F19 1.0 0.43349064 0.7257297099999998 0.45885285000000003 1.0000\n F F20 1.0 0.56650936 0.27427029 0.54114715 1.0000\n F F21 1.0 0.7466028600000001 0.9777647399999999 0.44977073999999995 1.0000\n F F22 1.0 0.25339714 0.02223525999999998 0.55022926 1.0000\n F F23 1.0 0.24660286 0.022235259999999996 0.05022926 1.0000\n F F24 1.0 0.75339714 0.9777647400000001 0.9497707399999998 1.0000\n F F25 1.0 0.59694506 0.96492233 0.23158387 1.0000\n F F26 1.0 0.40305494 0.03507766999999996 0.7684161300000001 1.0000\n F F27 1.0 0.09694506000000001 0.035077669999999984 0.26841613 1.0000\n F F28 1.0 0.90305494 0.96492233 0.73158387 1.0000\n Lu Lu1 1.0 0.40071851533999997 0.25903733823999997 0.4534402592199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "041727dd-5e22-4e99-abba-aefdd4524f84", "mp_id": "mp-1227411", "action_prompt": "Insert a I atom in the line between atoms at indices 14 and 19, and the inserted atom must be 0.96 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12I\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12 I1\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n I I1 1.0 0.876026737 0.7589938070000001 0.21700077199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb428440-38f1-4410-a2bb-3105252558d6", "mp_id": "mp-1111394", "action_prompt": "Insert a Ge atom in the line between atoms at indices 9 and 4, and the inserted atom must be 1.51 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRb2IrF6\n_chemical_formula_sum \"Cs1 Rb2 Ir1 F6\"\n_cell_length_a 6.78428369\n_cell_length_b 6.78428369\n_cell_length_c 6.78428369\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n Rb Rb1 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7877399999999998 0.21226 0.21226 1.0000\n F F2 1.0 0.21225999999999984 0.2122599999999998 0.7877400000000001 1.0000\n F F3 1.0 0.21226000000000003 0.78774 0.7877400000000001 1.0000\n F F4 1.0 0.21226000000000003 0.78774 0.21226 1.0000\n F F5 1.0 0.7877399999999997 0.2122599999999998 0.7877400000000001 1.0000\n F F6 1.0 0.7877399999999998 0.78774 0.21226 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRb2IrF6Ge\n_chemical_formula_sum \"Cs1 Rb2 Ir1 F6 Ge1\"\n_cell_length_a 6.78428369\n_cell_length_b 6.78428369\n_cell_length_c 6.78428369\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n Rb Rb1 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7877399999999998 0.21226 0.21226 1.0000\n F F2 1.0 0.21225999999999984 0.2122599999999998 0.7877400000000001 1.0000\n F F3 1.0 0.21226000000000003 0.78774 0.7877400000000001 1.0000\n F F4 1.0 0.21226000000000003 0.78774 0.21226 1.0000\n F F5 1.0 0.7877399999999997 0.2122599999999998 0.7877400000000001 1.0000\n F F6 1.0 0.7877399999999998 0.78774 0.21226 1.0000\n Ge Ge1 1.0 0.7877399999999998 0.56502924 0.21226 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85eda393-2c72-46aa-83bc-0923746d28e9", "mp_id": "mp-30902", "action_prompt": "Insert a Ga atom in the line between atoms at indices 10 and 1, and the inserted atom must be 1.38 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Ru4O14\n_chemical_formula_sum \"Er4 Ru4 O14\"\n_cell_length_a 7.187319\n_cell_length_b 7.187319\n_cell_length_c 7.187318999999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.12499999999999997 0.12500000000000003 0.625 1.0000\n Er Er2 1.0 0.12499999999999997 0.6250000000000001 0.125 1.0000\n Er Er3 1.0 0.6249999999999997 0.12500000000000003 0.125 1.0000\n Er Er4 1.0 0.12499999999999997 0.12500000000000003 0.125 1.0000\n Ru Ru1 1.0 0.6249999999999997 0.6250000000000001 0.125 1.0000\n Ru Ru2 1.0 0.6249999999999999 0.12500000000000003 0.625 1.0000\n Ru Ru3 1.0 0.12499999999999997 0.6250000000000001 0.625 1.0000\n Ru Ru4 1.0 0.6249999999999994 0.6250000000000001 0.625 1.0000\n O O1 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.538407 0.961593 0.538407 1.0000\n O O4 1.0 0.288407 0.711593 0.288407 1.0000\n O O5 1.0 0.5384069999999999 0.5384069999999999 0.961593 1.0000\n O O6 1.0 0.961593 0.5384070000000002 0.538407 1.0000\n O O7 1.0 0.538407 0.961593 0.961593 1.0000\n O O8 1.0 0.961593 0.961593 0.538407 1.0000\n O O9 1.0 0.9615930000000001 0.5384069999999999 0.961593 1.0000\n O O10 1.0 0.7115929999999999 0.2884070000000001 0.288407 1.0000\n O O11 1.0 0.28840700000000014 0.711593 0.7115929999999999 1.0000\n O O12 1.0 0.7115929999999999 0.288407 0.7115929999999999 1.0000\n O O13 1.0 0.28840700000000036 0.288407 0.7115929999999999 1.0000\n O O14 1.0 0.7115929999999999 0.711593 0.288407 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Ru4O14Ga\n_chemical_formula_sum \"Er4 Ru4 O14 Ga1\"\n_cell_length_a 7.187319\n_cell_length_b 7.187319\n_cell_length_c 7.187318999999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.12499999999999997 0.12500000000000003 0.625 1.0000\n Er Er2 1.0 0.12499999999999997 0.6250000000000001 0.125 1.0000\n Er Er3 1.0 0.6249999999999997 0.12500000000000003 0.125 1.0000\n Er Er4 1.0 0.12499999999999997 0.12500000000000003 0.125 1.0000\n Ru Ru1 1.0 0.6249999999999997 0.6250000000000001 0.125 1.0000\n Ru Ru2 1.0 0.6249999999999999 0.12500000000000003 0.625 1.0000\n Ru Ru3 1.0 0.12499999999999997 0.6250000000000001 0.625 1.0000\n Ru Ru4 1.0 0.6249999999999994 0.6250000000000001 0.625 1.0000\n O O1 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.538407 0.961593 0.538407 1.0000\n O O4 1.0 0.288407 0.711593 0.288407 1.0000\n O O5 1.0 0.5384069999999999 0.5384069999999999 0.961593 1.0000\n O O6 1.0 0.961593 0.5384070000000002 0.538407 1.0000\n O O7 1.0 0.538407 0.961593 0.961593 1.0000\n O O8 1.0 0.961593 0.961593 0.538407 1.0000\n O O9 1.0 0.9615930000000001 0.5384069999999999 0.961593 1.0000\n O O10 1.0 0.7115929999999999 0.2884070000000001 0.288407 1.0000\n O O11 1.0 0.28840700000000014 0.711593 0.7115929999999999 1.0000\n O O12 1.0 0.7115929999999999 0.288407 0.7115929999999999 1.0000\n O O13 1.0 0.28840700000000036 0.288407 0.7115929999999999 1.0000\n O O14 1.0 0.7115929999999999 0.711593 0.288407 1.0000\n Ga Ga1 1.0 0.45489878600000005 0.8936012140000001 0.45489878599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9089ed10-93f4-46fe-8bf1-3e521e9f0f08", "mp_id": "mp-772438", "action_prompt": "Insert a As atom in the line between atoms at indices 15 and 34, and the inserted atom must be 6.44 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co8P8O32\n_chemical_formula_sum \"Li8 Co8 P8 O32\"\n_cell_length_a 10.70056\n_cell_length_b 5.706775\n_cell_length_c 9.91070808\n_cell_angle_alpha 88.30664252999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.855985 0.873482 0.883502 1.0000\n Li Li2 1.0 0.644015 0.873482 0.3835019999999999 1.0000\n Li Li3 1.0 0.339325 0.612239 0.6407259999999999 1.0000\n Li Li4 1.0 0.160675 0.612239 0.140726 1.0000\n Li Li5 1.0 0.8393249999999999 0.3877610000000001 0.8592739999999999 1.0000\n Li Li6 1.0 0.660675 0.3877610000000001 0.3592739999999999 1.0000\n Li Li7 1.0 0.355985 0.126518 0.6164979999999999 1.0000\n Li Li8 1.0 0.144015 0.12651800000000002 0.116498 1.0000\n Co Co1 1.0 0.09851299999999999 0.8832550000000002 0.734723 1.0000\n Co Co2 1.0 0.401487 0.8832550000000002 0.234723 1.0000\n Co Co3 1.0 0.627814 0.6510690000000001 0.992748 1.0000\n Co Co4 1.0 0.872186 0.6510690000000001 0.49274799999999996 1.0000\n Co Co5 1.0 0.127814 0.3489310000000001 0.507252 1.0000\n Co Co6 1.0 0.372186 0.348931 0.007251999999999999 1.0000\n Co Co7 1.0 0.598513 0.11674500000000004 0.7652769999999999 1.0000\n Co Co8 1.0 0.901487 0.116745 0.265277 1.0000\n P P1 1.0 0.358638 0.8725050000000001 0.909331 1.0000\n P P2 1.0 0.141362 0.8725050000000001 0.40933099999999994 1.0000\n P P3 1.0 0.606077 0.623561 0.662362 1.0000\n P P4 1.0 0.893923 0.623561 0.16236199999999998 1.0000\n P P5 1.0 0.10607700000000002 0.376439 0.837638 1.0000\n P P6 1.0 0.39392299999999997 0.376439 0.337638 1.0000\n P P7 1.0 0.858638 0.12749499999999997 0.590669 1.0000\n P P8 1.0 0.641362 0.127495 0.090669 1.0000\n O O1 1.0 0.21223299999999998 0.9131200000000003 0.543249 1.0000\n O O2 1.0 0.936676 0.900815 0.6223259999999999 1.0000\n O O3 1.0 0.287767 0.9131200000000003 0.043249 1.0000\n O O4 1.0 0.563324 0.900815 0.122326 1.0000\n O O5 1.0 0.272869 0.8336760000000002 0.7883529999999999 1.0000\n O O6 1.0 0.524285 0.850142 0.6511659999999999 1.0000\n O O7 1.0 0.227131 0.8336760000000002 0.288353 1.0000\n O O8 1.0 0.975715 0.850142 0.15116599999999997 1.0000\n O O9 1.0 0.443506 0.6535859999999999 0.924892 1.0000\n O O10 1.0 0.691543 0.6328610000000001 0.791001 1.0000\n O O11 1.0 0.056494 0.653586 0.424892 1.0000\n O O12 1.0 0.687337 0.611812 0.531458 1.0000\n O O13 1.0 0.017811 0.5934600000000001 0.829093 1.0000\n O O14 1.0 0.8084570000000001 0.6328610000000001 0.29100099999999995 1.0000\n O O15 1.0 0.8126630000000001 0.611812 0.031458 1.0000\n O O16 1.0 0.482189 0.5934600000000001 0.329093 1.0000\n O O17 1.0 0.517811 0.40654 0.670907 1.0000\n O O18 1.0 0.187337 0.38818800000000003 0.968542 1.0000\n O O19 1.0 0.19154300000000002 0.367139 0.708999 1.0000\n O O20 1.0 0.9821890000000001 0.40654 0.170907 1.0000\n O O21 1.0 0.312663 0.38818800000000003 0.46854199999999996 1.0000\n O O22 1.0 0.943506 0.34641400000000006 0.575108 1.0000\n O O23 1.0 0.308457 0.367139 0.208999 1.0000\n O O24 1.0 0.556494 0.346414 0.075108 1.0000\n O O25 1.0 0.024285 0.149858 0.848834 1.0000\n O O26 1.0 0.772869 0.166324 0.711647 1.0000\n O O27 1.0 0.47571499999999994 0.149858 0.3488339999999999 1.0000\n O O28 1.0 0.727131 0.16632399999999997 0.211647 1.0000\n O O29 1.0 0.436676 0.099185 0.8776739999999998 1.0000\n O O30 1.0 0.712233 0.08688000000000001 0.9567509999999999 1.0000\n O O31 1.0 0.063324 0.099185 0.3776739999999999 1.0000\n O O32 1.0 0.787767 0.08688000000000004 0.45675099999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co8P8O32As\n_chemical_formula_sum \"Li8 Co8 P8 O32 As1\"\n_cell_length_a 10.70056\n_cell_length_b 5.706775\n_cell_length_c 9.91070808\n_cell_angle_alpha 88.30664252999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.855985 0.873482 0.883502 1.0000\n Li Li2 1.0 0.644015 0.873482 0.3835019999999999 1.0000\n Li Li3 1.0 0.339325 0.612239 0.6407259999999999 1.0000\n Li Li4 1.0 0.160675 0.612239 0.140726 1.0000\n Li Li5 1.0 0.8393249999999999 0.3877610000000001 0.8592739999999999 1.0000\n Li Li6 1.0 0.660675 0.3877610000000001 0.3592739999999999 1.0000\n Li Li7 1.0 0.355985 0.126518 0.6164979999999999 1.0000\n Li Li8 1.0 0.144015 0.12651800000000002 0.116498 1.0000\n Co Co1 1.0 0.09851299999999999 0.8832550000000002 0.734723 1.0000\n Co Co2 1.0 0.401487 0.8832550000000002 0.234723 1.0000\n Co Co3 1.0 0.627814 0.6510690000000001 0.992748 1.0000\n Co Co4 1.0 0.872186 0.6510690000000001 0.49274799999999996 1.0000\n Co Co5 1.0 0.127814 0.3489310000000001 0.507252 1.0000\n Co Co6 1.0 0.372186 0.348931 0.007251999999999999 1.0000\n Co Co7 1.0 0.598513 0.11674500000000004 0.7652769999999999 1.0000\n Co Co8 1.0 0.901487 0.116745 0.265277 1.0000\n P P1 1.0 0.358638 0.8725050000000001 0.909331 1.0000\n P P2 1.0 0.141362 0.8725050000000001 0.40933099999999994 1.0000\n P P3 1.0 0.606077 0.623561 0.662362 1.0000\n P P4 1.0 0.893923 0.623561 0.16236199999999998 1.0000\n P P5 1.0 0.10607700000000002 0.376439 0.837638 1.0000\n P P6 1.0 0.39392299999999997 0.376439 0.337638 1.0000\n P P7 1.0 0.858638 0.12749499999999997 0.590669 1.0000\n P P8 1.0 0.641362 0.127495 0.090669 1.0000\n O O1 1.0 0.21223299999999998 0.9131200000000003 0.543249 1.0000\n O O2 1.0 0.936676 0.900815 0.6223259999999999 1.0000\n O O3 1.0 0.287767 0.9131200000000003 0.043249 1.0000\n O O4 1.0 0.563324 0.900815 0.122326 1.0000\n O O5 1.0 0.272869 0.8336760000000002 0.7883529999999999 1.0000\n O O6 1.0 0.524285 0.850142 0.6511659999999999 1.0000\n O O7 1.0 0.227131 0.8336760000000002 0.288353 1.0000\n O O8 1.0 0.975715 0.850142 0.15116599999999997 1.0000\n O O9 1.0 0.443506 0.6535859999999999 0.924892 1.0000\n O O10 1.0 0.691543 0.6328610000000001 0.791001 1.0000\n O O11 1.0 0.056494 0.653586 0.424892 1.0000\n O O12 1.0 0.687337 0.611812 0.531458 1.0000\n O O13 1.0 0.017811 0.5934600000000001 0.829093 1.0000\n O O14 1.0 0.8084570000000001 0.6328610000000001 0.29100099999999995 1.0000\n O O15 1.0 0.8126630000000001 0.611812 0.031458 1.0000\n O O16 1.0 0.482189 0.5934600000000001 0.329093 1.0000\n O O17 1.0 0.517811 0.40654 0.670907 1.0000\n O O18 1.0 0.187337 0.38818800000000003 0.968542 1.0000\n O O19 1.0 0.19154300000000002 0.367139 0.708999 1.0000\n O O20 1.0 0.9821890000000001 0.40654 0.170907 1.0000\n O O21 1.0 0.312663 0.38818800000000003 0.46854199999999996 1.0000\n O O22 1.0 0.943506 0.34641400000000006 0.575108 1.0000\n O O23 1.0 0.308457 0.367139 0.208999 1.0000\n O O24 1.0 0.556494 0.346414 0.075108 1.0000\n O O25 1.0 0.024285 0.149858 0.848834 1.0000\n O O26 1.0 0.772869 0.166324 0.711647 1.0000\n O O27 1.0 0.47571499999999994 0.149858 0.3488339999999999 1.0000\n O O28 1.0 0.727131 0.16632399999999997 0.211647 1.0000\n O O29 1.0 0.436676 0.099185 0.8776739999999998 1.0000\n O O30 1.0 0.712233 0.08688000000000001 0.9567509999999999 1.0000\n O O31 1.0 0.063324 0.099185 0.3776739999999999 1.0000\n O O32 1.0 0.787767 0.08688000000000004 0.45675099999999996 1.0000\n As As1 1.0 0.340411648 0.47320742400000004 0.37126136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8aaeb373-f202-4522-8555-83cb1b422abe", "mp_id": "mp-1209996", "action_prompt": "Insert a Bi atom in the line between atoms at indices 1 and 10, and the inserted atom must be 1.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mo4O8\n_chemical_formula_sum \"Nd4 Mo4 O8\"\n_cell_length_a 7.63330738\n_cell_length_b 7.63330738\n_cell_length_c 7.63330738\n_cell_angle_alpha 129.93531083\n_cell_angle_beta 129.93531083\n_cell_angle_gamma 73.51020212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.8749999999999999 0.625 0.24999999999999994 1.0000\n Nd Nd2 1.0 0.375 0.625 0.75 1.0000\n Nd Nd3 1.0 0.375 0.625 0.24999999999999994 1.0000\n Nd Nd4 1.0 0.375 0.125 0.75 1.0000\n Mo Mo1 1.0 0.37499999999999994 0.12499999999999997 0.24999999999999994 1.0000\n Mo Mo2 1.0 0.875 0.125 0.75 1.0000\n Mo Mo3 1.0 0.8749999999999999 0.12499999999999997 0.24999999999999994 1.0000\n Mo Mo4 1.0 0.8749999999999999 0.625 0.75 1.0000\n O O1 1.0 0.17261599999999988 0.39531400000000017 0.222697 1.0000\n O O2 1.0 0.17261599999999974 0.9499190000000003 0.7773029999999997 1.0000\n O O3 1.0 0.14531399999999997 0.422616 0.722697 1.0000\n O O4 1.0 0.5773839999999996 0.854686 0.277303 1.0000\n O O5 1.0 0.699919 0.42261599999999994 0.277303 1.0000\n O O6 1.0 0.5773839999999997 0.30008100000000004 0.722697 1.0000\n O O7 1.0 0.6046859999999997 0.827384 0.7773029999999997 1.0000\n O O8 1.0 0.05008099999999997 0.827384 0.222697 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mo4O8Bi\n_chemical_formula_sum \"Nd4 Mo4 O8 Bi1\"\n_cell_length_a 7.63330738\n_cell_length_b 7.63330738\n_cell_length_c 7.63330738\n_cell_angle_alpha 129.93531083\n_cell_angle_beta 129.93531083\n_cell_angle_gamma 73.51020212\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.8749999999999999 0.625 0.24999999999999994 1.0000\n Nd Nd2 1.0 0.375 0.625 0.75 1.0000\n Nd Nd3 1.0 0.375 0.625 0.24999999999999994 1.0000\n Nd Nd4 1.0 0.375 0.125 0.75 1.0000\n Mo Mo1 1.0 0.37499999999999994 0.12499999999999997 0.24999999999999994 1.0000\n Mo Mo2 1.0 0.875 0.125 0.75 1.0000\n Mo Mo3 1.0 0.8749999999999999 0.12499999999999997 0.24999999999999994 1.0000\n Mo Mo4 1.0 0.8749999999999999 0.625 0.75 1.0000\n O O1 1.0 0.17261599999999988 0.39531400000000017 0.222697 1.0000\n O O2 1.0 0.17261599999999974 0.9499190000000003 0.7773029999999997 1.0000\n O O3 1.0 0.14531399999999997 0.422616 0.722697 1.0000\n O O4 1.0 0.5773839999999996 0.854686 0.277303 1.0000\n O O5 1.0 0.699919 0.42261599999999994 0.277303 1.0000\n O O6 1.0 0.5773839999999997 0.30008100000000004 0.722697 1.0000\n O O7 1.0 0.6046859999999997 0.827384 0.7773029999999997 1.0000\n O O8 1.0 0.05008099999999997 0.827384 0.222697 1.0000\n Bi Bi1 1.0 0.279220938 0.540605872 0.738614649 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e171fc87-364d-4ef0-b7bc-cb2f2bf72622", "mp_id": "mp-1239200", "action_prompt": "Insert a Tl atom in the line between atoms at indices 35 and 16, and the inserted atom must be 3.50 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cr16S32\n_chemical_formula_sum \"Na8 Cr16 S32\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cr16S32Tl\n_chemical_formula_sum \"Na8 Cr16 S32 Tl1\"\n_cell_length_a 11.588982\n_cell_length_b 7.263585\n_cell_length_c 12.057199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.085564 0.38355200000000017 0.669638 1.0000\n Na Na2 1.0 0.914436 0.616448 0.169638 1.0000\n Na Na3 1.0 0.414436 0.38355200000000017 0.169638 1.0000\n Na Na4 1.0 0.585564 0.616448 0.669638 1.0000\n Na Na5 1.0 0.11684599999999999 0.8762400000000004 0.329109 1.0000\n Na Na6 1.0 0.883154 0.12376 0.829109 1.0000\n Na Na7 1.0 0.383154 0.8762400000000004 0.829109 1.0000\n Na Na8 1.0 0.616846 0.12376 0.329109 1.0000\n Cr Cr1 1.0 0.119298 0.8696890000000002 0.694562 1.0000\n Cr Cr2 1.0 0.880702 0.130311 0.194562 1.0000\n Cr Cr3 1.0 0.380702 0.8696890000000002 0.194562 1.0000\n Cr Cr4 1.0 0.619298 0.130311 0.694562 1.0000\n Cr Cr5 1.0 0.134673 0.350975 0.325106 1.0000\n Cr Cr6 1.0 0.8653269999999998 0.6490250000000003 0.825106 1.0000\n Cr Cr7 1.0 0.365327 0.350975 0.825106 1.0000\n Cr Cr8 1.0 0.634673 0.6490250000000003 0.325106 1.0000\n Cr Cr9 1.0 0.154382 0.6182400000000003 0.938855 1.0000\n Cr Cr10 1.0 0.8456179999999999 0.38176 0.438855 1.0000\n Cr Cr11 1.0 0.345618 0.6182400000000003 0.438855 1.0000\n Cr Cr12 1.0 0.654382 0.38176 0.938855 1.0000\n Cr Cr13 1.0 0.13023 0.10970800000000004 0.9933 1.0000\n Cr Cr14 1.0 0.86977 0.8902920000000003 0.4933 1.0000\n Cr Cr15 1.0 0.36977 0.10970800000000004 0.4933 1.0000\n Cr Cr16 1.0 0.63023 0.8902920000000003 0.9933 1.0000\n S S1 1.0 0.029282 0.8541670000000003 0.877346 1.0000\n S S2 1.0 0.970718 0.145833 0.377346 1.0000\n S S3 1.0 0.470718 0.8541670000000003 0.377346 1.0000\n S S4 1.0 0.529282 0.145833 0.877346 1.0000\n S S5 1.0 0.04750000000000001 0.311658 0.147505 1.0000\n S S6 1.0 0.9525 0.688342 0.647505 1.0000\n S S7 1.0 0.4525 0.311658 0.647505 1.0000\n S S8 1.0 0.5475 0.688342 0.147505 1.0000\n S S9 1.0 0.000702 0.436342 0.898539 1.0000\n S S10 1.0 0.999298 0.5636580000000003 0.39853900000000003 1.0000\n S S11 1.0 0.49929799999999996 0.436342 0.39853900000000003 1.0000\n S S12 1.0 0.500702 0.5636580000000003 0.898539 1.0000\n S S13 1.0 0.012668999999999998 0.9369030000000004 0.11772399999999998 1.0000\n S S14 1.0 0.9873309999999998 0.063097 0.617724 1.0000\n S S15 1.0 0.487331 0.9369030000000004 0.617724 1.0000\n S S16 1.0 0.512669 0.063097 0.11772399999999998 1.0000\n S S17 1.0 0.24178600000000003 0.8552100000000002 0.533788 1.0000\n S S18 1.0 0.7582139999999999 0.14479000000000003 0.033788 1.0000\n S S19 1.0 0.258214 0.8552100000000002 0.033788 1.0000\n S S20 1.0 0.741786 0.14479000000000003 0.533788 1.0000\n S S21 1.0 0.237522 0.362957 0.49789900000000004 1.0000\n S S22 1.0 0.762478 0.6370430000000004 0.997899 1.0000\n S S23 1.0 0.262478 0.362957 0.997899 1.0000\n S S24 1.0 0.737522 0.6370430000000004 0.49789900000000004 1.0000\n S S25 1.0 0.20806099999999997 0.124332 0.802856 1.0000\n S S26 1.0 0.791939 0.875668 0.302856 1.0000\n S S27 1.0 0.291939 0.124332 0.302856 1.0000\n S S28 1.0 0.708061 0.875668 0.802856 1.0000\n S S29 1.0 0.239406 0.6077020000000003 0.770772 1.0000\n S S30 1.0 0.760594 0.392298 0.270773 1.0000\n S S31 1.0 0.260594 0.6077020000000003 0.270773 1.0000\n S S32 1.0 0.7394059999999999 0.392298 0.770772 1.0000\n Tl Tl1 1.0 0.20252048 0.6106531020000003 0.933251076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b8c669c-70bb-4634-aa94-4579bd565a9e", "mp_id": "mp-1110899", "action_prompt": "Insert a Ga atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.28 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiSbBr6\n_chemical_formula_sum \"K2 Li1 Sb1 Br6\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiSbBr6Ga\n_chemical_formula_sum \"K2 Li1 Sb1 Br6 Ga1\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n Ga Ga1 1.0 0.5453543439999999 0.45464565600000006 0.746491 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "973a1c60-7bc3-4f9a-b08e-2132d1aeb301", "mp_id": "mp-760242", "action_prompt": "Insert a Ho atom in the line between atoms at indices 3 and 1, and the inserted atom must be 2.50 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2O2F8\n_chemical_formula_sum \"Li2 V2 O2 F8\"\n_cell_length_a 5.401869\n_cell_length_b 5.69685013\n_cell_length_c 7.03443399\n_cell_angle_alpha 104.48111898\n_cell_angle_beta 96.25876045999999\n_cell_angle_gamma 112.17030088\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667562 0.310831 0.747282 1.0000\n Li Li2 1.0 0.33243799999999996 0.689169 0.252718 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.916624 0.018128 0.246747 1.0000\n O O2 1.0 0.08337600000000005 0.9818720000000001 0.753253 1.0000\n F F1 1.0 0.766105 0.15122100000000002 0.940815 1.0000\n F F2 1.0 0.03669300000000009 0.690342 0.3882150000000001 1.0000\n F F3 1.0 0.7165080000000001 0.6632320000000003 0.8913260000000001 1.0000\n F F4 1.0 0.3689839999999999 0.18972999999999995 0.516913 1.0000\n F F5 1.0 0.6310159999999999 0.8102700000000002 0.4830870000000001 1.0000\n F F6 1.0 0.28349199999999997 0.336768 0.10867400000000003 1.0000\n F F7 1.0 0.9633069999999999 0.309658 0.611785 1.0000\n F F8 1.0 0.2338949999999998 0.8487790000000001 0.059185 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2O2F8Ho\n_chemical_formula_sum \"Li2 V2 O2 F8 Ho1\"\n_cell_length_a 5.401869\n_cell_length_b 5.69685013\n_cell_length_c 7.03443399\n_cell_angle_alpha 104.48111898\n_cell_angle_beta 96.25876045999999\n_cell_angle_gamma 112.17030088\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667562 0.310831 0.747282 1.0000\n Li Li2 1.0 0.33243799999999996 0.689169 0.252718 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.916624 0.018128 0.246747 1.0000\n O O2 1.0 0.08337600000000005 0.9818720000000001 0.753253 1.0000\n F F1 1.0 0.766105 0.15122100000000002 0.940815 1.0000\n F F2 1.0 0.03669300000000009 0.690342 0.3882150000000001 1.0000\n F F3 1.0 0.7165080000000001 0.6632320000000003 0.8913260000000001 1.0000\n F F4 1.0 0.3689839999999999 0.18972999999999995 0.516913 1.0000\n F F5 1.0 0.6310159999999999 0.8102700000000002 0.4830870000000001 1.0000\n F F6 1.0 0.28349199999999997 0.336768 0.10867400000000003 1.0000\n F F7 1.0 0.9633069999999999 0.309658 0.611785 1.0000\n F F8 1.0 0.2338949999999998 0.8487790000000001 0.059185 1.0000\n Ho Ho1 1.0 0.183838214 0.38111045700000007 0.36325305399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27d9b07b-7a87-4ccd-ac4d-529377f5a269", "mp_id": "mp-767720", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 19, and the inserted atom must be 7.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V8Si8O26\n_chemical_formula_sum \"Li4 V8 Si8 O26\"\n_cell_length_a 6.939269\n_cell_length_b 8.01079086\n_cell_length_c 10.37522651\n_cell_angle_alpha 67.56335181999998\n_cell_angle_beta 80.59947301\n_cell_angle_gamma 77.53752448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.775292 0.512859 0.883171 1.0000\n Li Li2 1.0 0.2688500000000002 0.9562509999999994 0.577386 1.0000\n Li Li3 1.0 0.73115 0.04374899999999998 0.422614 1.0000\n Li Li4 1.0 0.224708 0.48714100000000005 0.116829 1.0000\n V V1 1.0 0.08544799999999998 0.189822 0.990772 1.0000\n V V2 1.0 0.5743899999999998 0.19470999999999997 0.9876740000000002 1.0000\n V V3 1.0 0.579262 0.553242 0.620979 1.0000\n V V4 1.0 0.08209100000000008 0.5554819999999999 0.618989 1.0000\n V V5 1.0 0.9179089999999999 0.444518 0.381011 1.0000\n V V6 1.0 0.4207380000000001 0.44675799999999966 0.37902100000000005 1.0000\n V V7 1.0 0.42561000000000004 0.8052899999999998 0.012326000000000002 1.0000\n V V8 1.0 0.914552 0.810178 0.009228 1.0000\n Si Si1 1.0 0.27079999999999993 0.5856790000000001 0.826832 1.0000\n Si Si2 1.0 0.7265449999999999 0.8658399999999995 0.715237 1.0000\n Si Si3 1.0 0.37512299999999993 0.15934299999999987 0.713856 1.0000\n Si Si4 1.0 0.9313350000000001 0.16492399999999982 0.712558 1.0000\n Si Si5 1.0 0.06866500000000006 0.8350759999999998 0.287442 1.0000\n Si Si6 1.0 0.624877 0.8406569999999998 0.286144 1.0000\n Si Si7 1.0 0.273455 0.13415999999999983 0.28476300000000004 1.0000\n Si Si8 1.0 0.7292000000000001 0.41432099999999983 0.173168 1.0000\n O O1 1.0 0.869549 0.11780099999999996 0.8799140000000001 1.0000\n O O2 1.0 0.2131770000000001 0.701251 0.932414 1.0000\n O O3 1.0 0.5010759999999997 0.4702859999999999 0.845415 1.0000\n O O4 1.0 0.09396100000000007 0.4642479999999997 0.843924 1.0000\n O O5 1.0 0.711484 0.7694359999999999 0.8850380000000001 1.0000\n O O6 1.0 0.383949 0.10426699999999998 0.8815000000000001 1.0000\n O O7 1.0 0.8683719999999998 0.377974 0.610971 1.0000\n O O8 1.0 0.39209099999999997 0.36899099999999996 0.610556 1.0000\n O O9 1.0 0.28158500000000014 0.7066689999999997 0.655418 1.0000\n O O10 1.0 0.786767 0.7213669999999994 0.635203 1.0000\n O O11 1.0 0.17049099999999995 0.11479899999999985 0.68677 1.0000\n O O12 1.0 0.51924 0.003337999999999998 0.654488 1.0000\n O O13 1.0 0.8763639999999998 0.01802300000000002 0.654588 1.0000\n O O14 1.0 0.12363599999999997 0.981977 0.345412 1.0000\n O O15 1.0 0.48076 0.996662 0.345512 1.0000\n O O16 1.0 0.8295090000000002 0.8852009999999995 0.31323 1.0000\n O O17 1.0 0.21323300000000003 0.278633 0.364797 1.0000\n O O18 1.0 0.7184150000000001 0.29333099999999973 0.344582 1.0000\n O O19 1.0 0.607909 0.631009 0.389444 1.0000\n O O20 1.0 0.13162799999999997 0.6220260000000001 0.389029 1.0000\n O O21 1.0 0.616051 0.8957329999999997 0.1185 1.0000\n O O22 1.0 0.28851599999999994 0.23056399999999996 0.11496200000000001 1.0000\n O O23 1.0 0.9060389999999998 0.535752 0.156076 1.0000\n O O24 1.0 0.4989239999999999 0.529714 0.154585 1.0000\n O O25 1.0 0.786823 0.298749 0.067586 1.0000\n O O26 1.0 0.1304510000000001 0.8821989999999996 0.12008600000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V8Si8O26Ac\n_chemical_formula_sum \"Li4 V8 Si8 O26 Ac1\"\n_cell_length_a 6.939269\n_cell_length_b 8.01079086\n_cell_length_c 10.37522651\n_cell_angle_alpha 67.56335181999998\n_cell_angle_beta 80.59947301\n_cell_angle_gamma 77.53752448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.775292 0.512859 0.883171 1.0000\n Li Li2 1.0 0.2688500000000002 0.9562509999999994 0.577386 1.0000\n Li Li3 1.0 0.73115 0.04374899999999998 0.422614 1.0000\n Li Li4 1.0 0.224708 0.48714100000000005 0.116829 1.0000\n V V1 1.0 0.08544799999999998 0.189822 0.990772 1.0000\n V V2 1.0 0.5743899999999998 0.19470999999999997 0.9876740000000002 1.0000\n V V3 1.0 0.579262 0.553242 0.620979 1.0000\n V V4 1.0 0.08209100000000008 0.5554819999999999 0.618989 1.0000\n V V5 1.0 0.9179089999999999 0.444518 0.381011 1.0000\n V V6 1.0 0.4207380000000001 0.44675799999999966 0.37902100000000005 1.0000\n V V7 1.0 0.42561000000000004 0.8052899999999998 0.012326000000000002 1.0000\n V V8 1.0 0.914552 0.810178 0.009228 1.0000\n Si Si1 1.0 0.27079999999999993 0.5856790000000001 0.826832 1.0000\n Si Si2 1.0 0.7265449999999999 0.8658399999999995 0.715237 1.0000\n Si Si3 1.0 0.37512299999999993 0.15934299999999987 0.713856 1.0000\n Si Si4 1.0 0.9313350000000001 0.16492399999999982 0.712558 1.0000\n Si Si5 1.0 0.06866500000000006 0.8350759999999998 0.287442 1.0000\n Si Si6 1.0 0.624877 0.8406569999999998 0.286144 1.0000\n Si Si7 1.0 0.273455 0.13415999999999983 0.28476300000000004 1.0000\n Si Si8 1.0 0.7292000000000001 0.41432099999999983 0.173168 1.0000\n O O1 1.0 0.869549 0.11780099999999996 0.8799140000000001 1.0000\n O O2 1.0 0.2131770000000001 0.701251 0.932414 1.0000\n O O3 1.0 0.5010759999999997 0.4702859999999999 0.845415 1.0000\n O O4 1.0 0.09396100000000007 0.4642479999999997 0.843924 1.0000\n O O5 1.0 0.711484 0.7694359999999999 0.8850380000000001 1.0000\n O O6 1.0 0.383949 0.10426699999999998 0.8815000000000001 1.0000\n O O7 1.0 0.8683719999999998 0.377974 0.610971 1.0000\n O O8 1.0 0.39209099999999997 0.36899099999999996 0.610556 1.0000\n O O9 1.0 0.28158500000000014 0.7066689999999997 0.655418 1.0000\n O O10 1.0 0.786767 0.7213669999999994 0.635203 1.0000\n O O11 1.0 0.17049099999999995 0.11479899999999985 0.68677 1.0000\n O O12 1.0 0.51924 0.003337999999999998 0.654488 1.0000\n O O13 1.0 0.8763639999999998 0.01802300000000002 0.654588 1.0000\n O O14 1.0 0.12363599999999997 0.981977 0.345412 1.0000\n O O15 1.0 0.48076 0.996662 0.345512 1.0000\n O O16 1.0 0.8295090000000002 0.8852009999999995 0.31323 1.0000\n O O17 1.0 0.21323300000000003 0.278633 0.364797 1.0000\n O O18 1.0 0.7184150000000001 0.29333099999999973 0.344582 1.0000\n O O19 1.0 0.607909 0.631009 0.389444 1.0000\n O O20 1.0 0.13162799999999997 0.6220260000000001 0.389029 1.0000\n O O21 1.0 0.616051 0.8957329999999997 0.1185 1.0000\n O O22 1.0 0.28851599999999994 0.23056399999999996 0.11496200000000001 1.0000\n O O23 1.0 0.9060389999999998 0.535752 0.156076 1.0000\n O O24 1.0 0.4989239999999999 0.529714 0.154585 1.0000\n O O25 1.0 0.786823 0.298749 0.067586 1.0000\n O O26 1.0 0.1304510000000001 0.8821989999999996 0.12008600000000001 1.0000\n Ac Ac1 1.0 0.6113933840000001 0.3732376829999999 0.322789532 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b13697d-9494-42b3-89d7-d45c7f8a9fbd", "mp_id": "mp-560925", "action_prompt": "Insert a Cu atom in the line between atoms at indices 5 and 40, and the inserted atom must be 3.17 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na10Fe6F28\n_chemical_formula_sum \"Na10 Fe6 F28\"\n_cell_length_a 7.428808\n_cell_length_b 7.528727\n_cell_length_c 12.87864626\n_cell_angle_alpha 55.22259577\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.698452 0.9943889999999999 0.24748 1.0000\n Na Na2 1.0 0.8015479999999997 0.9943889999999999 0.74748 1.0000\n Na Na3 1.0 0.3015479999999999 0.00561099999999997 0.75252 1.0000\n Na Na4 1.0 0.254292 0.5107749999999996 0.261652 1.0000\n Na Na5 1.0 0.7542919999999996 0.489225 0.23834799999999998 1.0000\n Na Na6 1.0 0.24570799999999993 0.5107750000000001 0.7616519999999998 1.0000\n Na Na7 1.0 0.0 0.5 0.4999999999999999 1.0000\n Na Na8 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na9 1.0 0.7457079999999997 0.4892249999999999 0.738348 1.0000\n Na Na10 1.0 0.1984519999999999 0.005611 0.25252 1.0000\n Fe Fe1 1.0 0.0 5.898596268002048e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999998 5.898596268002048e-17 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe5 1.0 0.0 0.0 0.0 1.0000\n Fe Fe6 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.2913089999999998 0.644125 0.39094999999999996 1.0000\n F F2 1.0 0.5734549999999999 0.749421 0.502759 1.0000\n F F3 1.0 0.337524 0.386135 0.642832 1.0000\n F F4 1.0 0.059583 0.81249 0.175927 1.0000\n F F5 1.0 0.208691 0.6441249999999997 0.8909499999999999 1.0000\n F F6 1.0 0.436048 0.048757 0.128274 1.0000\n F F7 1.0 0.8375239999999997 0.6138650000000001 0.857168 1.0000\n F F8 1.0 0.063952 0.048756999999999925 0.628274 1.0000\n F F9 1.0 0.791309 0.35587499999999983 0.10905 1.0000\n F F10 1.0 0.24728299999999992 0.9933499999999998 0.946247 1.0000\n F F11 1.0 0.9360469999999999 0.9512429999999994 0.371726 1.0000\n F F12 1.0 0.662476 0.613865 0.357168 1.0000\n F F13 1.0 0.9941789999999997 0.31534500000000004 0.38161699999999993 1.0000\n F F14 1.0 0.005820999999999998 0.684655 0.618383 1.0000\n F F15 1.0 0.073455 0.25057900000000016 0.9972409999999999 1.0000\n F F16 1.0 0.505821 0.3153450000000001 0.8816169999999998 1.0000\n F F17 1.0 0.559583 0.18751 0.324073 1.0000\n F F18 1.0 0.7086909999999998 0.3558749999999997 0.60905 1.0000\n F F19 1.0 0.440417 0.81249 0.6759269999999998 1.0000\n F F20 1.0 0.42654499999999984 0.25057899999999994 0.497241 1.0000\n F F21 1.0 0.7527169999999996 0.006649999999999995 0.053753 1.0000\n F F22 1.0 0.252717 0.9933499999999995 0.44624699999999995 1.0000\n F F23 1.0 0.4941789999999998 0.684655 0.11838299999999997 1.0000\n F F24 1.0 0.9404169999999998 0.1875099999999998 0.824073 1.0000\n F F25 1.0 0.926545 0.749421 0.0027589999999999997 1.0000\n F F26 1.0 0.162476 0.386135 0.142832 1.0000\n F F27 1.0 0.5639519999999997 0.9512429999999993 0.871726 1.0000\n F F28 1.0 0.7472829999999997 0.006650000000000047 0.553753 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na10Fe6F28Cu\n_chemical_formula_sum \"Na10 Fe6 F28 Cu1\"\n_cell_length_a 7.428808\n_cell_length_b 7.528727\n_cell_length_c 12.87864626\n_cell_angle_alpha 55.22259577\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.698452 0.9943889999999999 0.24748 1.0000\n Na Na2 1.0 0.8015479999999997 0.9943889999999999 0.74748 1.0000\n Na Na3 1.0 0.3015479999999999 0.00561099999999997 0.75252 1.0000\n Na Na4 1.0 0.254292 0.5107749999999996 0.261652 1.0000\n Na Na5 1.0 0.7542919999999996 0.489225 0.23834799999999998 1.0000\n Na Na6 1.0 0.24570799999999993 0.5107750000000001 0.7616519999999998 1.0000\n Na Na7 1.0 0.0 0.5 0.4999999999999999 1.0000\n Na Na8 1.0 0.4999999999999998 0.4999999999999998 0.0 1.0000\n Na Na9 1.0 0.7457079999999997 0.4892249999999999 0.738348 1.0000\n Na Na10 1.0 0.1984519999999999 0.005611 0.25252 1.0000\n Fe Fe1 1.0 0.0 5.898596268002048e-17 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.4999999999999998 5.898596268002048e-17 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Fe Fe4 1.0 0.0 0.4999999999999998 0.0 1.0000\n Fe Fe5 1.0 0.0 0.0 0.0 1.0000\n Fe Fe6 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n F F1 1.0 0.2913089999999998 0.644125 0.39094999999999996 1.0000\n F F2 1.0 0.5734549999999999 0.749421 0.502759 1.0000\n F F3 1.0 0.337524 0.386135 0.642832 1.0000\n F F4 1.0 0.059583 0.81249 0.175927 1.0000\n F F5 1.0 0.208691 0.6441249999999997 0.8909499999999999 1.0000\n F F6 1.0 0.436048 0.048757 0.128274 1.0000\n F F7 1.0 0.8375239999999997 0.6138650000000001 0.857168 1.0000\n F F8 1.0 0.063952 0.048756999999999925 0.628274 1.0000\n F F9 1.0 0.791309 0.35587499999999983 0.10905 1.0000\n F F10 1.0 0.24728299999999992 0.9933499999999998 0.946247 1.0000\n F F11 1.0 0.9360469999999999 0.9512429999999994 0.371726 1.0000\n F F12 1.0 0.662476 0.613865 0.357168 1.0000\n F F13 1.0 0.9941789999999997 0.31534500000000004 0.38161699999999993 1.0000\n F F14 1.0 0.005820999999999998 0.684655 0.618383 1.0000\n F F15 1.0 0.073455 0.25057900000000016 0.9972409999999999 1.0000\n F F16 1.0 0.505821 0.3153450000000001 0.8816169999999998 1.0000\n F F17 1.0 0.559583 0.18751 0.324073 1.0000\n F F18 1.0 0.7086909999999998 0.3558749999999997 0.60905 1.0000\n F F19 1.0 0.440417 0.81249 0.6759269999999998 1.0000\n F F20 1.0 0.42654499999999984 0.25057899999999994 0.497241 1.0000\n F F21 1.0 0.7527169999999996 0.006649999999999995 0.053753 1.0000\n F F22 1.0 0.252717 0.9933499999999995 0.44624699999999995 1.0000\n F F23 1.0 0.4941789999999998 0.684655 0.11838299999999997 1.0000\n F F24 1.0 0.9404169999999998 0.1875099999999998 0.824073 1.0000\n F F25 1.0 0.926545 0.749421 0.0027589999999999997 1.0000\n F F26 1.0 0.162476 0.386135 0.142832 1.0000\n F F27 1.0 0.5639519999999997 0.9512429999999993 0.871726 1.0000\n F F28 1.0 0.7472829999999997 0.006650000000000047 0.553753 1.0000\n Cu Cu1 1.0 0.4567674699999999 0.5847552600000001 0.5263951699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7562349b-dc8b-4f99-a5de-8d0be1b5d6e2", "mp_id": "mp-1221912", "action_prompt": "Insert a Nd atom in the line between atoms at indices 12 and 9, and the inserted atom must be 8.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2CrGa3S8\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2CrGa3S8Nd\n_chemical_formula_sum \"Mn2 Cr1 Ga3 S8 Nd1\"\n_cell_length_a 12.591627\n_cell_length_b 12.591627\n_cell_length_c 6.476595429999999\n_cell_angle_alpha 85.14436659\n_cell_angle_beta 85.14436659\n_cell_angle_gamma 16.866044550000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.3522619999999998 0.3522620000000002 0.881827 1.0000\n Mn Mn2 1.0 0.8519719999999997 0.851972 0.3823029999999999 1.0000\n Cr Cr1 1.0 0.6483839999999997 0.648384 0.11246699999999996 1.0000\n Ga Ga1 1.0 0.00046999999999999993 0.00047000000000000015 0.0022169999999999994 1.0000\n Ga Ga2 1.0 0.500314 0.500314 0.49722799999999995 1.0000\n Ga Ga3 1.0 0.14931799999999998 0.149318 0.618972 1.0000\n S S1 1.0 0.6846219999999995 0.6846220000000003 0.4420639999999999 1.0000\n S S2 1.0 0.18404800000000002 0.184048 0.9364119999999999 1.0000\n S S3 1.0 0.8167989999999999 0.816799 0.06229899999999999 1.0000\n S S4 1.0 0.316574 0.316574 0.561994 1.0000\n S S5 1.0 0.5541779999999996 0.5541780000000003 0.149522 1.0000\n S S6 1.0 0.054785 0.054785 0.648626 1.0000\n S S7 1.0 0.9487699999999998 0.9487700000000001 0.351418 1.0000\n S S8 1.0 0.449505 0.44950500000000015 0.8486519999999999 1.0000\n Nd Nd1 1.0 0.5979012199999999 0.5979012200000001 0.46828767999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c7fce4bd-8338-4857-a7ac-0a4a82da28af", "mp_id": "mp-1223870", "action_prompt": "Insert a Rh atom in the line between atoms at indices 7 and 2, and the inserted atom must be 3.77 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf4Al6Pd2\n_chemical_formula_sum \"Hf4 Al6 Pd2\"\n_cell_length_a 5.29472706\n_cell_length_b 5.29472706\n_cell_length_c 8.31552766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333300000000016 0.6666670000000003 0.93278865 1.0000\n Hf Hf2 1.0 0.666667 0.333333 0.06721135 1.0000\n Hf Hf3 1.0 0.666667 0.333333 0.43278565 1.0000\n Hf Hf4 1.0 0.33333300000000016 0.6666670000000003 0.56721435 1.0000\n Al Al1 1.0 0.83047663 0.16952337000000003 0.749998 1.0000\n Al Al2 1.0 0.83047663 0.6609542700000001 0.749998 1.0000\n Al Al3 1.0 0.33904573000000005 0.16952337000000003 0.749998 1.0000\n Al Al4 1.0 0.16952337 0.83047663 0.250002 1.0000\n Al Al5 1.0 0.16952337 0.33904573 0.250002 1.0000\n Al Al6 1.0 0.6609542700000001 0.83047663 0.250002 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.0 0.0 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf4Al6Pd2Rh\n_chemical_formula_sum \"Hf4 Al6 Pd2 Rh1\"\n_cell_length_a 5.29472706\n_cell_length_b 5.29472706\n_cell_length_c 8.31552766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333300000000016 0.6666670000000003 0.93278865 1.0000\n Hf Hf2 1.0 0.666667 0.333333 0.06721135 1.0000\n Hf Hf3 1.0 0.666667 0.333333 0.43278565 1.0000\n Hf Hf4 1.0 0.33333300000000016 0.6666670000000003 0.56721435 1.0000\n Al Al1 1.0 0.83047663 0.16952337000000003 0.749998 1.0000\n Al Al2 1.0 0.83047663 0.6609542700000001 0.749998 1.0000\n Al Al3 1.0 0.33904573000000005 0.16952337000000003 0.749998 1.0000\n Al Al4 1.0 0.16952337 0.83047663 0.250002 1.0000\n Al Al5 1.0 0.16952337 0.33904573 0.250002 1.0000\n Al Al6 1.0 0.6609542700000001 0.83047663 0.250002 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rh Rh1 1.0 0.5592839759200001 0.44071602408 0.39330438160000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2de1d17a-f6eb-4945-8b2d-cf410d64bf60", "mp_id": "mp-8876", "action_prompt": "Insert a Ba atom in the line between atoms at indices 15 and 0, and the inserted atom must be 2.63 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al6SO12\n_chemical_formula_sum \"Ca4 Al6 S1 O12\"\n_cell_length_a 7.87792826\n_cell_length_b 7.87792826\n_cell_length_c 7.87792826\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6465389999999996 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.646539 1.0000\n Ca Ca3 1.0 0.0 0.646539 0.0 1.0000\n Ca Ca4 1.0 0.35346099999999986 0.353461 0.353461 1.0000\n Al Al1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Al Al2 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Al Al3 1.0 0.75 0.4999999999999998 0.25 1.0000\n Al Al4 1.0 0.24999999999999992 0.4999999999999998 0.75 1.0000\n Al Al5 1.0 0.49999999999999994 0.75 0.25 1.0000\n Al Al6 1.0 0.49999999999999994 0.24999999999999983 0.75 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.708958 0.2785689999999999 0.27856900000000007 1.0000\n O O2 1.0 0.27856899999999996 0.7089579999999998 0.27856900000000007 1.0000\n O O3 1.0 0.2910420000000001 0.5696100000000001 0.5696100000000001 1.0000\n O O4 1.0 0.56961 0.56961 0.2910420000000001 1.0000\n O O5 1.0 0.43039 0.721431 0.0 1.0000\n O O6 1.0 0.0 0.721431 0.43039000000000005 1.0000\n O O7 1.0 0.56961 0.2910419999999999 0.5696100000000001 1.0000\n O O8 1.0 0.7214309999999998 2.989540663779033e-17 0.43039000000000005 1.0000\n O O9 1.0 0.43039000000000005 5.979081327558066e-17 0.7214310000000003 1.0000\n O O10 1.0 0.7214309999999998 0.43038999999999983 0.0 1.0000\n O O11 1.0 0.27856899999999996 0.2785689999999997 0.708958 1.0000\n O O12 1.0 2.81856596806622e-17 0.4303899999999999 0.7214310000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al6SO12Ba\n_chemical_formula_sum \"Ca4 Al6 S1 O12 Ba1\"\n_cell_length_a 7.87792826\n_cell_length_b 7.87792826\n_cell_length_c 7.87792826\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6465389999999996 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.646539 1.0000\n Ca Ca3 1.0 0.0 0.646539 0.0 1.0000\n Ca Ca4 1.0 0.35346099999999986 0.353461 0.353461 1.0000\n Al Al1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Al Al2 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Al Al3 1.0 0.75 0.4999999999999998 0.25 1.0000\n Al Al4 1.0 0.24999999999999992 0.4999999999999998 0.75 1.0000\n Al Al5 1.0 0.49999999999999994 0.75 0.25 1.0000\n Al Al6 1.0 0.49999999999999994 0.24999999999999983 0.75 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.708958 0.2785689999999999 0.27856900000000007 1.0000\n O O2 1.0 0.27856899999999996 0.7089579999999998 0.27856900000000007 1.0000\n O O3 1.0 0.2910420000000001 0.5696100000000001 0.5696100000000001 1.0000\n O O4 1.0 0.56961 0.56961 0.2910420000000001 1.0000\n O O5 1.0 0.43039 0.721431 0.0 1.0000\n O O6 1.0 0.0 0.721431 0.43039000000000005 1.0000\n O O7 1.0 0.56961 0.2910419999999999 0.5696100000000001 1.0000\n O O8 1.0 0.7214309999999998 2.989540663779033e-17 0.43039000000000005 1.0000\n O O9 1.0 0.43039000000000005 5.979081327558066e-17 0.7214310000000003 1.0000\n O O10 1.0 0.7214309999999998 0.43038999999999983 0.0 1.0000\n O O11 1.0 0.27856899999999996 0.2785689999999997 0.708958 1.0000\n O O12 1.0 2.81856596806622e-17 0.4303899999999999 0.7214310000000003 1.0000\n Ba Ba1 1.0 0.5185787919999998 0.427087152 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32d7d834-e486-4fe2-82d3-2aeabd643442", "mp_id": "mp-1180875", "action_prompt": "Insert a Ts atom in the line between atoms at indices 19 and 24, and the inserted atom must be 1.09 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2N12O32\n_chemical_formula_sum \"Mn2 N12 O32\"\n_cell_length_a 6.834622\n_cell_length_b 9.156219\n_cell_length_c 13.35670917\n_cell_angle_alpha 64.60164224\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N1 1.0 0.727322 0.3972479999999999 0.8950900000000002 1.0000\n N N2 1.0 0.7726780000000001 0.39724799999999993 0.39509000000000005 1.0000\n N N3 1.0 0.272678 0.602752 0.10491000000000003 1.0000\n N N4 1.0 0.227322 0.602752 0.60491 1.0000\n N N5 1.0 0.53076 0.37401999999999996 0.908745 1.0000\n N N6 1.0 0.96924 0.3740199999999999 0.408745 1.0000\n N N7 1.0 0.46924 0.6259799999999999 0.09125500000000002 1.0000\n N N8 1.0 0.03076 0.6259800000000001 0.591255 1.0000\n N N9 1.0 0.784029 0.5561129999999995 0.852394 1.0000\n N N10 1.0 0.715971 0.556113 0.352394 1.0000\n N N11 1.0 0.215971 0.443887 0.147606 1.0000\n N N12 1.0 0.284029 0.443887 0.647606 1.0000\n O O1 1.0 0.968932 0.17344 0.049469 1.0000\n O O2 1.0 0.531068 0.17344 0.549469 1.0000\n O O3 1.0 0.031068 0.8265599999999997 0.9505310000000002 1.0000\n O O4 1.0 0.468932 0.8265599999999997 0.45053100000000007 1.0000\n O O5 1.0 0.196406 0.894809 0.163447 1.0000\n O O6 1.0 0.30359400000000003 0.8948090000000001 0.663447 1.0000\n O O7 1.0 0.803594 0.10519099999999992 0.8365530000000001 1.0000\n O O8 1.0 0.696406 0.10519099999999998 0.336553 1.0000\n O O9 1.0 0.823792 0.06791899999999997 0.08926600000000001 1.0000\n O O10 1.0 0.676208 0.067919 0.589266 1.0000\n O O11 1.0 0.17620800000000003 0.9320809999999999 0.9107340000000003 1.0000\n O O12 1.0 0.3237920000000001 0.9320809999999999 0.4107340000000001 1.0000\n O O13 1.0 0.313971 0.9793119999999998 0.18531300000000003 1.0000\n O O14 1.0 0.18602900000000003 0.9793119999999998 0.685313 1.0000\n O O15 1.0 0.686029 0.02068799999999998 0.8146870000000002 1.0000\n O O16 1.0 0.813971 0.020688000000000005 0.314687 1.0000\n O O17 1.0 0.478621 0.22893599999999992 0.9486880000000002 1.0000\n O O18 1.0 0.021379000000000002 0.22893599999999992 0.4486880000000001 1.0000\n O O19 1.0 0.521379 0.771064 0.051312 1.0000\n O O20 1.0 0.9786210000000001 0.771064 0.551312 1.0000\n O O21 1.0 0.405249 0.48443499999999984 0.88534 1.0000\n O O22 1.0 0.094751 0.48443499999999984 0.3853400000000001 1.0000\n O O23 1.0 0.594751 0.5155649999999999 0.11466000000000001 1.0000\n O O24 1.0 0.9052490000000002 0.5155649999999999 0.61466 1.0000\n O O25 1.0 0.96364 0.5793699999999998 0.8468580000000001 1.0000\n O O26 1.0 0.53636 0.5793699999999999 0.346858 1.0000\n O O27 1.0 0.03636 0.4206299999999998 0.153142 1.0000\n O O28 1.0 0.46364 0.4206299999999998 0.653142 1.0000\n O O29 1.0 0.666875 0.6740449999999996 0.8182660000000003 1.0000\n O O30 1.0 0.833125 0.6740449999999998 0.318266 1.0000\n O O31 1.0 0.333125 0.325955 0.18173400000000006 1.0000\n O O32 1.0 0.166875 0.32595499999999994 0.681734 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2N12O32Ts\n_chemical_formula_sum \"Mn2 N12 O32 Ts1\"\n_cell_length_a 6.834622\n_cell_length_b 9.156219\n_cell_length_c 13.35670917\n_cell_angle_alpha 64.60164224\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n N N1 1.0 0.727322 0.3972479999999999 0.8950900000000002 1.0000\n N N2 1.0 0.7726780000000001 0.39724799999999993 0.39509000000000005 1.0000\n N N3 1.0 0.272678 0.602752 0.10491000000000003 1.0000\n N N4 1.0 0.227322 0.602752 0.60491 1.0000\n N N5 1.0 0.53076 0.37401999999999996 0.908745 1.0000\n N N6 1.0 0.96924 0.3740199999999999 0.408745 1.0000\n N N7 1.0 0.46924 0.6259799999999999 0.09125500000000002 1.0000\n N N8 1.0 0.03076 0.6259800000000001 0.591255 1.0000\n N N9 1.0 0.784029 0.5561129999999995 0.852394 1.0000\n N N10 1.0 0.715971 0.556113 0.352394 1.0000\n N N11 1.0 0.215971 0.443887 0.147606 1.0000\n N N12 1.0 0.284029 0.443887 0.647606 1.0000\n O O1 1.0 0.968932 0.17344 0.049469 1.0000\n O O2 1.0 0.531068 0.17344 0.549469 1.0000\n O O3 1.0 0.031068 0.8265599999999997 0.9505310000000002 1.0000\n O O4 1.0 0.468932 0.8265599999999997 0.45053100000000007 1.0000\n O O5 1.0 0.196406 0.894809 0.163447 1.0000\n O O6 1.0 0.30359400000000003 0.8948090000000001 0.663447 1.0000\n O O7 1.0 0.803594 0.10519099999999992 0.8365530000000001 1.0000\n O O8 1.0 0.696406 0.10519099999999998 0.336553 1.0000\n O O9 1.0 0.823792 0.06791899999999997 0.08926600000000001 1.0000\n O O10 1.0 0.676208 0.067919 0.589266 1.0000\n O O11 1.0 0.17620800000000003 0.9320809999999999 0.9107340000000003 1.0000\n O O12 1.0 0.3237920000000001 0.9320809999999999 0.4107340000000001 1.0000\n O O13 1.0 0.313971 0.9793119999999998 0.18531300000000003 1.0000\n O O14 1.0 0.18602900000000003 0.9793119999999998 0.685313 1.0000\n O O15 1.0 0.686029 0.02068799999999998 0.8146870000000002 1.0000\n O O16 1.0 0.813971 0.020688000000000005 0.314687 1.0000\n O O17 1.0 0.478621 0.22893599999999992 0.9486880000000002 1.0000\n O O18 1.0 0.021379000000000002 0.22893599999999992 0.4486880000000001 1.0000\n O O19 1.0 0.521379 0.771064 0.051312 1.0000\n O O20 1.0 0.9786210000000001 0.771064 0.551312 1.0000\n O O21 1.0 0.405249 0.48443499999999984 0.88534 1.0000\n O O22 1.0 0.094751 0.48443499999999984 0.3853400000000001 1.0000\n O O23 1.0 0.594751 0.5155649999999999 0.11466000000000001 1.0000\n O O24 1.0 0.9052490000000002 0.5155649999999999 0.61466 1.0000\n O O25 1.0 0.96364 0.5793699999999998 0.8468580000000001 1.0000\n O O26 1.0 0.53636 0.5793699999999999 0.346858 1.0000\n O O27 1.0 0.03636 0.4206299999999998 0.153142 1.0000\n O O28 1.0 0.46364 0.4206299999999998 0.653142 1.0000\n O O29 1.0 0.666875 0.6740449999999996 0.8182660000000003 1.0000\n O O30 1.0 0.833125 0.6740449999999998 0.318266 1.0000\n O O31 1.0 0.333125 0.325955 0.18173400000000006 1.0000\n O O32 1.0 0.166875 0.32595499999999994 0.681734 1.0000\n Ts Ts1 1.0 0.26486865600000004 0.9061396880000001 0.738622248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2144c41b-199d-45ac-a463-28fdc748510b", "mp_id": "mp-1204905", "action_prompt": "Insert a Ir atom in the line between atoms at indices 18 and 0, and the inserted atom must be 1.16 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Al6Co28\n_chemical_formula_sum \"Y4 Al6 Co28\"\n_cell_length_a 8.3658884\n_cell_length_b 8.3658884\n_cell_length_c 8.173345\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.25 1.0000\n Y Y2 1.0 0.0 0.0 0.7500000000000003 1.0000\n Y Y3 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Y Y4 1.0 0.6666670000000001 0.3333330000000001 0.25 1.0000\n Al Al1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Al Al4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.333333 0.666667 0.389658 1.0000\n Co Co2 1.0 0.6666670000000001 0.3333330000000001 0.610342 1.0000\n Co Co3 1.0 0.6666670000000001 0.3333330000000001 0.889658 1.0000\n Co Co4 1.0 0.333333 0.666667 0.110342 1.0000\n Co Co5 1.0 0.327006 0.3701200000000001 0.25 1.0000\n Co Co6 1.0 0.62988 0.956886 0.25 1.0000\n Co Co7 1.0 0.04311400000000016 0.6729940000000003 0.25 1.0000\n Co Co8 1.0 0.6298800000000001 0.6729940000000003 0.25 1.0000\n Co Co9 1.0 0.043114000000000055 0.3701200000000001 0.25 1.0000\n Co Co10 1.0 0.32700599999999985 0.956886 0.25 1.0000\n Co Co11 1.0 0.672994 0.62988 0.7500000000000003 1.0000\n Co Co12 1.0 0.37012 0.043114 0.7500000000000003 1.0000\n Co Co13 1.0 0.9568859999999999 0.327006 0.7500000000000003 1.0000\n Co Co14 1.0 0.37012 0.327006 0.7500000000000003 1.0000\n Co Co15 1.0 0.9568859999999999 0.62988 0.7500000000000003 1.0000\n Co Co16 1.0 0.672994 0.043114 0.7500000000000003 1.0000\n Co Co17 1.0 0.162497 0.837503 0.512898 1.0000\n Co Co18 1.0 0.162497 0.324995 0.512898 1.0000\n Co Co19 1.0 0.675005 0.837503 0.512898 1.0000\n Co Co20 1.0 0.837503 0.162497 0.487102 1.0000\n Co Co21 1.0 0.8375030000000001 0.675005 0.487102 1.0000\n Co Co22 1.0 0.324995 0.162497 0.487102 1.0000\n Co Co23 1.0 0.837503 0.162497 0.012898 1.0000\n Co Co24 1.0 0.8375030000000001 0.675005 0.012898 1.0000\n Co Co25 1.0 0.324995 0.162497 0.012898 1.0000\n Co Co26 1.0 0.162497 0.837503 0.9871020000000001 1.0000\n Co Co27 1.0 0.162497 0.324995 0.9871020000000001 1.0000\n Co Co28 1.0 0.675005 0.837503 0.9871020000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Al6Co28Ir\n_chemical_formula_sum \"Y4 Al6 Co28 Ir1\"\n_cell_length_a 8.3658884\n_cell_length_b 8.3658884\n_cell_length_c 8.173345\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000032\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.25 1.0000\n Y Y2 1.0 0.0 0.0 0.7500000000000003 1.0000\n Y Y3 1.0 0.333333 0.666667 0.7500000000000003 1.0000\n Y Y4 1.0 0.6666670000000001 0.3333330000000001 0.25 1.0000\n Al Al1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Al Al4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al6 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.333333 0.666667 0.389658 1.0000\n Co Co2 1.0 0.6666670000000001 0.3333330000000001 0.610342 1.0000\n Co Co3 1.0 0.6666670000000001 0.3333330000000001 0.889658 1.0000\n Co Co4 1.0 0.333333 0.666667 0.110342 1.0000\n Co Co5 1.0 0.327006 0.3701200000000001 0.25 1.0000\n Co Co6 1.0 0.62988 0.956886 0.25 1.0000\n Co Co7 1.0 0.04311400000000016 0.6729940000000003 0.25 1.0000\n Co Co8 1.0 0.6298800000000001 0.6729940000000003 0.25 1.0000\n Co Co9 1.0 0.043114000000000055 0.3701200000000001 0.25 1.0000\n Co Co10 1.0 0.32700599999999985 0.956886 0.25 1.0000\n Co Co11 1.0 0.672994 0.62988 0.7500000000000003 1.0000\n Co Co12 1.0 0.37012 0.043114 0.7500000000000003 1.0000\n Co Co13 1.0 0.9568859999999999 0.327006 0.7500000000000003 1.0000\n Co Co14 1.0 0.37012 0.327006 0.7500000000000003 1.0000\n Co Co15 1.0 0.9568859999999999 0.62988 0.7500000000000003 1.0000\n Co Co16 1.0 0.672994 0.043114 0.7500000000000003 1.0000\n Co Co17 1.0 0.162497 0.837503 0.512898 1.0000\n Co Co18 1.0 0.162497 0.324995 0.512898 1.0000\n Co Co19 1.0 0.675005 0.837503 0.512898 1.0000\n Co Co20 1.0 0.837503 0.162497 0.487102 1.0000\n Co Co21 1.0 0.8375030000000001 0.675005 0.487102 1.0000\n Co Co22 1.0 0.324995 0.162497 0.487102 1.0000\n Co Co23 1.0 0.837503 0.162497 0.012898 1.0000\n Co Co24 1.0 0.8375030000000001 0.675005 0.012898 1.0000\n Co Co25 1.0 0.324995 0.162497 0.012898 1.0000\n Co Co26 1.0 0.162497 0.837503 0.9871020000000001 1.0000\n Co Co27 1.0 0.162497 0.324995 0.9871020000000001 1.0000\n Co Co28 1.0 0.675005 0.837503 0.9871020000000001 1.0000\n Ir Ir1 1.0 0.02608397000000004 0.22392260000000005 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca0427fd-75cd-4740-8543-8169bc67acae", "mp_id": "mp-1305320", "action_prompt": "Insert a Te atom in the line between atoms at indices 3 and 14, and the inserted atom must be 1.45 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Co2O10F2\n_chemical_formula_sum \"Li16 Co2 O10 F2\"\n_cell_length_a 5.29848206\n_cell_length_b 10.55721191\n_cell_length_c 5.43920368\n_cell_angle_alpha 104.69546631\n_cell_angle_beta 65.38784396\n_cell_angle_gamma 92.99284474\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9208329999999998 0.18413000000000002 0.470329 1.0000\n Li Li2 1.0 0.433439 0.67657 0.47883 1.0000\n Li Li3 1.0 0.197472 0.331904 0.228131 1.0000\n Li Li4 1.0 0.70325 0.8299179999999999 0.23532100000000003 1.0000\n Li Li5 1.0 0.9118419999999999 0.324437 0.8831070000000001 1.0000\n Li Li6 1.0 0.418608 0.820725 0.901783 1.0000\n Li Li7 1.0 0.262721 0.016445999999999992 0.376435 1.0000\n Li Li8 1.0 0.7825 0.510288 0.37473500000000004 1.0000\n Li Li9 1.0 0.18630999999999992 0.482819 0.6663380000000001 1.0000\n Li Li10 1.0 0.705193 0.980865 0.661868 1.0000\n Li Li11 1.0 0.59951 0.170569 0.083258 1.0000\n Li Li12 1.0 0.097881 0.669038 0.095747 1.0000\n Li Li13 1.0 0.2794219999999999 0.183765 0.78976 1.0000\n Li Li14 1.0 0.787356 0.678473 0.798138 1.0000\n Li Li15 1.0 0.5676799999999999 0.329542 0.515807 1.0000\n Li Li16 1.0 0.07785299999999998 0.8217889999999999 0.516815 1.0000\n Co Co1 1.0 0.057977999999999995 0.9812669999999999 0.951751 1.0000\n Co Co2 1.0 0.537213 0.486667 0.966772 1.0000\n O O1 1.0 0.88352 0.38395 0.582231 1.0000\n O O2 1.0 0.3836659999999995 0.8807269999999991 0.603709 1.0000\n O O3 1.0 0.23117999999999994 0.119823 0.10625700000000002 1.0000\n O O4 1.0 0.7374589999999999 0.619477 0.11344100000000003 1.0000\n O O5 1.0 0.9489279999999998 0.11923899999999998 0.753745 1.0000\n O O6 1.0 0.4544869999999999 0.612165 0.772581 1.0000\n O O7 1.0 0.55683 0.38200199999999995 0.20752600000000002 1.0000\n O O8 1.0 0.06562899999999997 0.8719469999999998 0.219491 1.0000\n O O9 1.0 0.265999 0.378393 0.887738 1.0000\n O O10 1.0 0.7729389999999999 0.877855 0.8928200000000001 1.0000\n F F1 1.0 0.581357 0.139508 0.426017 1.0000\n F F2 1.0 0.090943 0.6357 0.439518 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Co2O10F2Te\n_chemical_formula_sum \"Li16 Co2 O10 F2 Te1\"\n_cell_length_a 5.29848206\n_cell_length_b 10.55721191\n_cell_length_c 5.43920368\n_cell_angle_alpha 104.69546631\n_cell_angle_beta 65.38784396\n_cell_angle_gamma 92.99284474\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9208329999999998 0.18413000000000002 0.470329 1.0000\n Li Li2 1.0 0.433439 0.67657 0.47883 1.0000\n Li Li3 1.0 0.197472 0.331904 0.228131 1.0000\n Li Li4 1.0 0.70325 0.8299179999999999 0.23532100000000003 1.0000\n Li Li5 1.0 0.9118419999999999 0.324437 0.8831070000000001 1.0000\n Li Li6 1.0 0.418608 0.820725 0.901783 1.0000\n Li Li7 1.0 0.262721 0.016445999999999992 0.376435 1.0000\n Li Li8 1.0 0.7825 0.510288 0.37473500000000004 1.0000\n Li Li9 1.0 0.18630999999999992 0.482819 0.6663380000000001 1.0000\n Li Li10 1.0 0.705193 0.980865 0.661868 1.0000\n Li Li11 1.0 0.59951 0.170569 0.083258 1.0000\n Li Li12 1.0 0.097881 0.669038 0.095747 1.0000\n Li Li13 1.0 0.2794219999999999 0.183765 0.78976 1.0000\n Li Li14 1.0 0.787356 0.678473 0.798138 1.0000\n Li Li15 1.0 0.5676799999999999 0.329542 0.515807 1.0000\n Li Li16 1.0 0.07785299999999998 0.8217889999999999 0.516815 1.0000\n Co Co1 1.0 0.057977999999999995 0.9812669999999999 0.951751 1.0000\n Co Co2 1.0 0.537213 0.486667 0.966772 1.0000\n O O1 1.0 0.88352 0.38395 0.582231 1.0000\n O O2 1.0 0.3836659999999995 0.8807269999999991 0.603709 1.0000\n O O3 1.0 0.23117999999999994 0.119823 0.10625700000000002 1.0000\n O O4 1.0 0.7374589999999999 0.619477 0.11344100000000003 1.0000\n O O5 1.0 0.9489279999999998 0.11923899999999998 0.753745 1.0000\n O O6 1.0 0.4544869999999999 0.612165 0.772581 1.0000\n O O7 1.0 0.55683 0.38200199999999995 0.20752600000000002 1.0000\n O O8 1.0 0.06562899999999997 0.8719469999999998 0.219491 1.0000\n O O9 1.0 0.265999 0.378393 0.887738 1.0000\n O O10 1.0 0.7729389999999999 0.877855 0.8928200000000001 1.0000\n F F1 1.0 0.581357 0.139508 0.426017 1.0000\n F F2 1.0 0.090943 0.6357 0.439518 1.0000\n Te Te1 1.0 0.66922193 0.704323624 0.30572298600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f609548f-7597-4994-b1f7-b1f487dbe038", "mp_id": "mp-1113545", "action_prompt": "Insert a H atom in the line between atoms at indices 9 and 3, and the inserted atom must be 6.43 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2HgAsI6\n_chemical_formula_sum \"Rb2 Hg1 As1 I6\"\n_cell_length_a 8.49309349\n_cell_length_b 8.49309349\n_cell_length_c 8.49309349\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999992 1.0000\n Hg Hg1 1.0 0.4999999999999998 0.5 0.4999999999999998 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.759096 0.2409040000000001 0.24090399999999995 1.0000\n I I2 1.0 0.240904 0.24090400000000015 0.7590959999999999 1.0000\n I I3 1.0 0.2409039999999998 0.7590960000000005 0.7590959999999999 1.0000\n I I4 1.0 0.24090399999999992 0.7590960000000003 0.24090399999999995 1.0000\n I I5 1.0 0.759096 0.24090400000000015 0.7590959999999999 1.0000\n I I6 1.0 0.7590959999999999 0.7590960000000003 0.24090399999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2HgAsI6H\n_chemical_formula_sum \"Rb2 Hg1 As1 I6 H1\"\n_cell_length_a 8.49309349\n_cell_length_b 8.49309349\n_cell_length_c 8.49309349\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.24999999999999994 0.25000000000000006 0.24999999999999992 1.0000\n Hg Hg1 1.0 0.4999999999999998 0.5 0.4999999999999998 1.0000\n As As1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.759096 0.2409040000000001 0.24090399999999995 1.0000\n I I2 1.0 0.240904 0.24090400000000015 0.7590959999999999 1.0000\n I I3 1.0 0.2409039999999998 0.7590960000000005 0.7590959999999999 1.0000\n I I4 1.0 0.24090399999999992 0.7590960000000003 0.24090399999999995 1.0000\n I I5 1.0 0.759096 0.24090400000000015 0.7590959999999999 1.0000\n I I6 1.0 0.7590959999999999 0.7590960000000003 0.24090399999999995 1.0000\n H H1 1.0 0.36740246399999993 0.36740246400000015 0.11659753599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5edb7b8f-f2e8-4666-afd5-25c1203c5191", "mp_id": "mp-776358", "action_prompt": "Insert a Mo atom in the line between atoms at indices 40 and 39, and the inserted atom must be 5.16 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn4C8S2O32\n_chemical_formula_sum \"Li8 Mn4 C8 S2 O32\"\n_cell_length_a 9.68366697\n_cell_length_b 9.49456407\n_cell_length_c 9.36586872\n_cell_angle_alpha 61.78178144999998\n_cell_angle_beta 59.76256551999999\n_cell_angle_gamma 58.45565303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.045541000000000005 0.454459 0.454459 1.0000\n Li Li2 1.0 0.800705 0.1992949999999999 0.8007050000000003 1.0000\n Li Li3 1.0 0.7955409999999999 0.20445899999999997 0.20445900000000009 1.0000\n Li Li4 1.0 0.05070500000000001 0.449295 0.050705 1.0000\n Li Li5 1.0 0.199295 0.800705 0.199295 1.0000\n Li Li6 1.0 0.454459 0.045541000000000005 0.045541 1.0000\n Li Li7 1.0 0.44929500000000006 0.05070499999999994 0.44929500000000017 1.0000\n Li Li8 1.0 0.20445899999999986 0.795541 0.795541 1.0000\n Mn Mn1 1.0 0.6249999999999997 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn2 1.0 0.6250000000000001 0.12499999999999992 0.6250000000000003 1.0000\n Mn Mn3 1.0 0.12499999999999988 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn4 1.0 0.6250000000000002 0.625 0.125 1.0000\n C C1 1.0 0.8618500000000004 0.46647399999999983 0.8377310000000003 1.0000\n C C2 1.0 0.8377309999999999 0.8339449999999998 0.8618500000000003 1.0000\n C C3 1.0 0.8339449999999999 0.8377309999999998 0.46647400000000017 1.0000\n C C4 1.0 0.4664739999999999 0.8618499999999999 0.8339450000000004 1.0000\n C C5 1.0 0.7835260000000001 0.38814999999999994 0.416055 1.0000\n C C6 1.0 0.4160549999999999 0.41226900000000005 0.783526 1.0000\n C C7 1.0 0.41226900000000016 0.416055 0.38815 1.0000\n C C8 1.0 0.38814999999999994 0.7835260000000002 0.41226900000000005 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.25 0.25 0.25 1.0000\n O O1 1.0 0.851152 0.4509009999999999 0.7155120000000004 1.0000\n O O2 1.0 0.9824349999999998 0.715512 0.450901 1.0000\n O O3 1.0 0.7350759999999998 0.46529499999999996 0.9853640000000004 1.0000\n O O4 1.0 0.07598699999999999 0.807152 0.055206 1.0000\n O O5 1.0 0.9853639999999995 0.8142650000000006 0.735076 1.0000\n O O6 1.0 0.05520599999999999 0.06165400000000001 0.075987 1.0000\n O O7 1.0 0.06165400000000006 0.05520599999999999 0.807152 1.0000\n O O8 1.0 0.4287579999999999 0.547546 0.25457000000000013 1.0000\n O O9 1.0 0.7024540000000001 0.8212419999999999 0.4808740000000002 1.0000\n O O10 1.0 0.814265 0.9853640000000001 0.465295 1.0000\n O O11 1.0 0.8071520000000001 0.075987 0.06165400000000002 1.0000\n O O12 1.0 0.4652950000000002 0.7350759999999998 0.814265 1.0000\n O O13 1.0 0.7155119999999999 0.9824350000000001 0.851152 1.0000\n O O14 1.0 0.45090099999999994 0.8511520000000001 0.982435 1.0000\n O O15 1.0 0.7691260000000005 0.2545700000000002 0.547546 1.0000\n O O16 1.0 0.99543 0.48087399999999997 0.821242 1.0000\n O O17 1.0 0.25456999999999996 0.769126 0.42875800000000014 1.0000\n O O18 1.0 0.48087399999999997 0.99543 0.702454 1.0000\n O O19 1.0 0.7990989999999999 0.39884800000000015 0.267565 1.0000\n O O20 1.0 0.5344879999999999 0.26756499999999994 0.39884800000000015 1.0000\n O O21 1.0 0.784705 0.514924 0.435735 1.0000\n O O22 1.0 0.44284800000000013 0.174013 0.1883460000000001 1.0000\n O O23 1.0 0.43573500000000015 0.2646359999999998 0.7847050000000003 1.0000\n O O24 1.0 0.5475459999999999 0.4287579999999999 0.7691260000000003 1.0000\n O O25 1.0 0.821242 0.702454 0.99543 1.0000\n O O26 1.0 0.18834599999999999 0.19479399999999994 0.4428480000000002 1.0000\n O O27 1.0 0.194794 0.188346 0.174013 1.0000\n O O28 1.0 0.26463600000000004 0.435735 0.514924 1.0000\n O O29 1.0 0.174013 0.44284799999999996 0.19479400000000008 1.0000\n O O30 1.0 0.514924 0.784705 0.264636 1.0000\n O O31 1.0 0.2675650000000001 0.5344879999999999 0.7990990000000003 1.0000\n O O32 1.0 0.39884800000000004 0.799099 0.534488 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn4C8S2O32Mo\n_chemical_formula_sum \"Li8 Mn4 C8 S2 O32 Mo1\"\n_cell_length_a 9.68366697\n_cell_length_b 9.49456407\n_cell_length_c 9.36586872\n_cell_angle_alpha 61.78178144999998\n_cell_angle_beta 59.76256551999999\n_cell_angle_gamma 58.45565303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.045541000000000005 0.454459 0.454459 1.0000\n Li Li2 1.0 0.800705 0.1992949999999999 0.8007050000000003 1.0000\n Li Li3 1.0 0.7955409999999999 0.20445899999999997 0.20445900000000009 1.0000\n Li Li4 1.0 0.05070500000000001 0.449295 0.050705 1.0000\n Li Li5 1.0 0.199295 0.800705 0.199295 1.0000\n Li Li6 1.0 0.454459 0.045541000000000005 0.045541 1.0000\n Li Li7 1.0 0.44929500000000006 0.05070499999999994 0.44929500000000017 1.0000\n Li Li8 1.0 0.20445899999999986 0.795541 0.795541 1.0000\n Mn Mn1 1.0 0.6249999999999997 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn2 1.0 0.6250000000000001 0.12499999999999992 0.6250000000000003 1.0000\n Mn Mn3 1.0 0.12499999999999988 0.6249999999999999 0.6250000000000003 1.0000\n Mn Mn4 1.0 0.6250000000000002 0.625 0.125 1.0000\n C C1 1.0 0.8618500000000004 0.46647399999999983 0.8377310000000003 1.0000\n C C2 1.0 0.8377309999999999 0.8339449999999998 0.8618500000000003 1.0000\n C C3 1.0 0.8339449999999999 0.8377309999999998 0.46647400000000017 1.0000\n C C4 1.0 0.4664739999999999 0.8618499999999999 0.8339450000000004 1.0000\n C C5 1.0 0.7835260000000001 0.38814999999999994 0.416055 1.0000\n C C6 1.0 0.4160549999999999 0.41226900000000005 0.783526 1.0000\n C C7 1.0 0.41226900000000016 0.416055 0.38815 1.0000\n C C8 1.0 0.38814999999999994 0.7835260000000002 0.41226900000000005 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.25 0.25 0.25 1.0000\n O O1 1.0 0.851152 0.4509009999999999 0.7155120000000004 1.0000\n O O2 1.0 0.9824349999999998 0.715512 0.450901 1.0000\n O O3 1.0 0.7350759999999998 0.46529499999999996 0.9853640000000004 1.0000\n O O4 1.0 0.07598699999999999 0.807152 0.055206 1.0000\n O O5 1.0 0.9853639999999995 0.8142650000000006 0.735076 1.0000\n O O6 1.0 0.05520599999999999 0.06165400000000001 0.075987 1.0000\n O O7 1.0 0.06165400000000006 0.05520599999999999 0.807152 1.0000\n O O8 1.0 0.4287579999999999 0.547546 0.25457000000000013 1.0000\n O O9 1.0 0.7024540000000001 0.8212419999999999 0.4808740000000002 1.0000\n O O10 1.0 0.814265 0.9853640000000001 0.465295 1.0000\n O O11 1.0 0.8071520000000001 0.075987 0.06165400000000002 1.0000\n O O12 1.0 0.4652950000000002 0.7350759999999998 0.814265 1.0000\n O O13 1.0 0.7155119999999999 0.9824350000000001 0.851152 1.0000\n O O14 1.0 0.45090099999999994 0.8511520000000001 0.982435 1.0000\n O O15 1.0 0.7691260000000005 0.2545700000000002 0.547546 1.0000\n O O16 1.0 0.99543 0.48087399999999997 0.821242 1.0000\n O O17 1.0 0.25456999999999996 0.769126 0.42875800000000014 1.0000\n O O18 1.0 0.48087399999999997 0.99543 0.702454 1.0000\n O O19 1.0 0.7990989999999999 0.39884800000000015 0.267565 1.0000\n O O20 1.0 0.5344879999999999 0.26756499999999994 0.39884800000000015 1.0000\n O O21 1.0 0.784705 0.514924 0.435735 1.0000\n O O22 1.0 0.44284800000000013 0.174013 0.1883460000000001 1.0000\n O O23 1.0 0.43573500000000015 0.2646359999999998 0.7847050000000003 1.0000\n O O24 1.0 0.5475459999999999 0.4287579999999999 0.7691260000000003 1.0000\n O O25 1.0 0.821242 0.702454 0.99543 1.0000\n O O26 1.0 0.18834599999999999 0.19479399999999994 0.4428480000000002 1.0000\n O O27 1.0 0.194794 0.188346 0.174013 1.0000\n O O28 1.0 0.26463600000000004 0.435735 0.514924 1.0000\n O O29 1.0 0.174013 0.44284799999999996 0.19479400000000008 1.0000\n O O30 1.0 0.514924 0.784705 0.264636 1.0000\n O O31 1.0 0.2675650000000001 0.5344879999999999 0.7990990000000003 1.0000\n O O32 1.0 0.39884800000000004 0.799099 0.534488 1.0000\n Mo Mo1 1.0 0.564567175 0.838528934 0.5880781930000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f6dc131-f8af-431c-8482-49e10b0fcbee", "mp_id": "mp-26721", "action_prompt": "Insert a Ba atom in the line between atoms at indices 2 and 12, and the inserted atom must be 2.66 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Nb2P4O16\n_chemical_formula_sum \"Li4 Nb2 P4 O16\"\n_cell_length_a 5.147372\n_cell_length_b 7.732942250000001\n_cell_length_c 8.169266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.86321496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.598606 0.096597 0.3712650000000002 1.0000\n Li Li2 1.0 0.9013939999999999 0.403403 0.8712650000000001 1.0000\n Li Li3 1.0 0.098606 0.596597 0.128735 1.0000\n Li Li4 1.0 0.401394 0.903403 0.628735 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.53667 0.70347 0.309328 1.0000\n P P2 1.0 0.46332999999999996 0.29653 0.690672 1.0000\n P P3 1.0 0.9633300000000001 0.7965299999999996 0.809328 1.0000\n P P4 1.0 0.03667 0.20347 0.190672 1.0000\n O O1 1.0 0.537197 0.24144999999999991 0.868044 1.0000\n O O2 1.0 0.9628030000000001 0.25855 0.368044 1.0000\n O O3 1.0 0.037197 0.74145 0.6319560000000003 1.0000\n O O4 1.0 0.9505420000000001 0.646176 0.92642 1.0000\n O O5 1.0 0.4628030000000001 0.75855 0.131956 1.0000\n O O6 1.0 0.324102 0.55663 0.354574 1.0000\n O O7 1.0 0.675898 0.44337 0.6454260000000004 1.0000\n O O8 1.0 0.196237 0.38673799999999986 0.686127 1.0000\n O O9 1.0 0.5494579999999999 0.8538239999999997 0.42642 1.0000\n O O10 1.0 0.049458 0.353824 0.07358 1.0000\n O O11 1.0 0.450542 0.14617599999999994 0.57358 1.0000\n O O12 1.0 0.303763 0.11326199999999996 0.186127 1.0000\n O O13 1.0 0.6962369999999999 0.8867379999999997 0.8138730000000003 1.0000\n O O14 1.0 0.824102 0.05663 0.145426 1.0000\n O O15 1.0 0.803763 0.6132619999999996 0.313873 1.0000\n O O16 1.0 0.175898 0.9433699999999997 0.854574 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Nb2P4O16Ba\n_chemical_formula_sum \"Li4 Nb2 P4 O16 Ba1\"\n_cell_length_a 5.147372\n_cell_length_b 7.732942250000001\n_cell_length_c 8.169266\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.86321496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.598606 0.096597 0.3712650000000002 1.0000\n Li Li2 1.0 0.9013939999999999 0.403403 0.8712650000000001 1.0000\n Li Li3 1.0 0.098606 0.596597 0.128735 1.0000\n Li Li4 1.0 0.401394 0.903403 0.628735 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.53667 0.70347 0.309328 1.0000\n P P2 1.0 0.46332999999999996 0.29653 0.690672 1.0000\n P P3 1.0 0.9633300000000001 0.7965299999999996 0.809328 1.0000\n P P4 1.0 0.03667 0.20347 0.190672 1.0000\n O O1 1.0 0.537197 0.24144999999999991 0.868044 1.0000\n O O2 1.0 0.9628030000000001 0.25855 0.368044 1.0000\n O O3 1.0 0.037197 0.74145 0.6319560000000003 1.0000\n O O4 1.0 0.9505420000000001 0.646176 0.92642 1.0000\n O O5 1.0 0.4628030000000001 0.75855 0.131956 1.0000\n O O6 1.0 0.324102 0.55663 0.354574 1.0000\n O O7 1.0 0.675898 0.44337 0.6454260000000004 1.0000\n O O8 1.0 0.196237 0.38673799999999986 0.686127 1.0000\n O O9 1.0 0.5494579999999999 0.8538239999999997 0.42642 1.0000\n O O10 1.0 0.049458 0.353824 0.07358 1.0000\n O O11 1.0 0.450542 0.14617599999999994 0.57358 1.0000\n O O12 1.0 0.303763 0.11326199999999996 0.186127 1.0000\n O O13 1.0 0.6962369999999999 0.8867379999999997 0.8138730000000003 1.0000\n O O14 1.0 0.824102 0.05663 0.145426 1.0000\n O O15 1.0 0.803763 0.6132619999999996 0.313873 1.0000\n O O16 1.0 0.175898 0.9433699999999997 0.854574 1.0000\n Ba Ba1 1.0 0.060409602 0.686695566 0.4417384620000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e646ef12-5c3f-4a7a-8dbc-144da2c50516", "mp_id": "mp-1197552", "action_prompt": "Insert a Rg atom in the line between atoms at indices 20 and 23, and the inserted atom must be 1.17 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Pb4Se20\n_chemical_formula_sum \"U8 Pb4 Se20\"\n_cell_length_a 7.822693\n_cell_length_b 8.1085\n_cell_length_c 12.886077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.520021 0.501733 0.3208320000000002 1.0000\n U U2 1.0 0.979979 0.9982669999999999 0.820832 1.0000\n U U3 1.0 0.47997900000000016 0.0017329999999999997 0.6791680000000001 1.0000\n U U4 1.0 0.020021 0.49826699999999996 0.179168 1.0000\n U U5 1.0 0.47997900000000016 0.49826699999999996 0.6791680000000001 1.0000\n U U6 1.0 0.020021 0.0017329999999999997 0.179168 1.0000\n U U7 1.0 0.520021 0.9982669999999999 0.3208320000000002 1.0000\n U U8 1.0 0.979979 0.501733 0.820832 1.0000\n Pb Pb1 1.0 0.06660100000000004 0.75 0.490889 1.0000\n Pb Pb2 1.0 0.43339900000000015 0.75 0.9908890000000001 1.0000\n Pb Pb3 1.0 0.933399 0.25 0.509111 1.0000\n Pb Pb4 1.0 0.566601 0.25 0.009111000000000001 1.0000\n Se Se1 1.0 0.8281660000000003 0.96096 0.620061 1.0000\n Se Se2 1.0 0.6718340000000004 0.53904 0.12006100000000004 1.0000\n Se Se3 1.0 0.17183400000000007 0.46096 0.3799390000000002 1.0000\n Se Se4 1.0 0.3281660000000002 0.03904 0.879939 1.0000\n Se Se5 1.0 0.17183400000000007 0.03904 0.3799390000000002 1.0000\n Se Se6 1.0 0.3281660000000002 0.46096 0.879939 1.0000\n Se Se7 1.0 0.8281660000000003 0.53904 0.620061 1.0000\n Se Se8 1.0 0.6718340000000004 0.96096 0.12006100000000004 1.0000\n Se Se9 1.0 0.8255900000000004 0.75 0.311482 1.0000\n Se Se10 1.0 0.6744100000000003 0.75 0.8114820000000004 1.0000\n Se Se11 1.0 0.17441 0.25 0.688518 1.0000\n Se Se12 1.0 0.32559 0.25 0.18851800000000005 1.0000\n Se Se13 1.0 0.4820860000000002 0.75 0.498733 1.0000\n Se Se14 1.0 0.01791400000000001 0.75 0.998733 1.0000\n Se Se15 1.0 0.517914 0.25 0.5012670000000001 1.0000\n Se Se16 1.0 0.9820860000000001 0.25 0.0012670000000000003 1.0000\n Se Se17 1.0 0.19708 0.75 0.7133090000000003 1.0000\n Se Se18 1.0 0.30292 0.75 0.21330900000000003 1.0000\n Se Se19 1.0 0.8029200000000003 0.25 0.28669100000000003 1.0000\n Se Se20 1.0 0.6970800000000003 0.25 0.786691 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Pb4Se20Rg\n_chemical_formula_sum \"U8 Pb4 Se20 Rg1\"\n_cell_length_a 7.822693\n_cell_length_b 8.1085\n_cell_length_c 12.886077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.520021 0.501733 0.3208320000000002 1.0000\n U U2 1.0 0.979979 0.9982669999999999 0.820832 1.0000\n U U3 1.0 0.47997900000000016 0.0017329999999999997 0.6791680000000001 1.0000\n U U4 1.0 0.020021 0.49826699999999996 0.179168 1.0000\n U U5 1.0 0.47997900000000016 0.49826699999999996 0.6791680000000001 1.0000\n U U6 1.0 0.020021 0.0017329999999999997 0.179168 1.0000\n U U7 1.0 0.520021 0.9982669999999999 0.3208320000000002 1.0000\n U U8 1.0 0.979979 0.501733 0.820832 1.0000\n Pb Pb1 1.0 0.06660100000000004 0.75 0.490889 1.0000\n Pb Pb2 1.0 0.43339900000000015 0.75 0.9908890000000001 1.0000\n Pb Pb3 1.0 0.933399 0.25 0.509111 1.0000\n Pb Pb4 1.0 0.566601 0.25 0.009111000000000001 1.0000\n Se Se1 1.0 0.8281660000000003 0.96096 0.620061 1.0000\n Se Se2 1.0 0.6718340000000004 0.53904 0.12006100000000004 1.0000\n Se Se3 1.0 0.17183400000000007 0.46096 0.3799390000000002 1.0000\n Se Se4 1.0 0.3281660000000002 0.03904 0.879939 1.0000\n Se Se5 1.0 0.17183400000000007 0.03904 0.3799390000000002 1.0000\n Se Se6 1.0 0.3281660000000002 0.46096 0.879939 1.0000\n Se Se7 1.0 0.8281660000000003 0.53904 0.620061 1.0000\n Se Se8 1.0 0.6718340000000004 0.96096 0.12006100000000004 1.0000\n Se Se9 1.0 0.8255900000000004 0.75 0.311482 1.0000\n Se Se10 1.0 0.6744100000000003 0.75 0.8114820000000004 1.0000\n Se Se11 1.0 0.17441 0.25 0.688518 1.0000\n Se Se12 1.0 0.32559 0.25 0.18851800000000005 1.0000\n Se Se13 1.0 0.4820860000000002 0.75 0.498733 1.0000\n Se Se14 1.0 0.01791400000000001 0.75 0.998733 1.0000\n Se Se15 1.0 0.517914 0.25 0.5012670000000001 1.0000\n Se Se16 1.0 0.9820860000000001 0.25 0.0012670000000000003 1.0000\n Se Se17 1.0 0.19708 0.75 0.7133090000000003 1.0000\n Se Se18 1.0 0.30292 0.75 0.21330900000000003 1.0000\n Se Se19 1.0 0.8029200000000003 0.25 0.28669100000000003 1.0000\n Se Se20 1.0 0.6970800000000003 0.25 0.786691 1.0000\n Rg Rg1 1.0 0.7255900000000003 0.6499999999999999 0.2868892 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "efc50eae-381e-4983-bb8d-ea710d7be740", "mp_id": "mp-861986", "action_prompt": "Insert a Pd atom in the line between atoms at indices 8 and 10, and the inserted atom must be 3.23 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr10Al4Ru6\n_chemical_formula_sum \"Pr10 Al4 Ru6\"\n_cell_length_a 8.57985719\n_cell_length_b 8.57985719\n_cell_length_c 8.57985719\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000000000000017 0.6843045400000003 0.4343055400000001 1.0000\n Pr Pr2 1.0 0.75 0.81569546 0.06569546 1.0000\n Pr Pr3 1.0 0.43430554 0.25 0.68430454 1.0000\n Pr Pr4 1.0 0.68430454 0.43430554000000005 0.25 1.0000\n Pr Pr5 1.0 0.06569545999999986 0.75 0.81569546 1.0000\n Pr Pr6 1.0 0.8156954599999999 0.06569546000000026 0.7500000000000003 1.0000\n Pr Pr7 1.0 0.21327168 0.21327168 0.21327168 1.0000\n Pr Pr8 1.0 0.500001 0.0 0.28672832 1.0000\n Pr Pr9 1.0 0.2867283199999998 0.500001 0.0 1.0000\n Pr Pr10 1.0 7.763926601849347e-17 0.28672832 0.500001 1.0000\n Al Al1 1.0 0.58895551 0.58895551 0.58895551 1.0000\n Al Al2 1.0 0.500001 0.0 0.91104449 1.0000\n Al Al3 1.0 0.9110444899999999 0.500001 0.0 1.0000\n Al Al4 1.0 0.0 0.91104449 0.500001 1.0000\n Ru Ru1 1.0 0.2500009999999998 0.11586498999999996 0.86586599 1.0000\n Ru Ru2 1.0 0.75 0.3841330100000002 0.6341340100000001 1.0000\n Ru Ru3 1.0 0.86586599 0.250001 0.11586499 1.0000\n Ru Ru4 1.0 0.11586498999999999 0.86586599 0.250001 1.0000\n Ru Ru5 1.0 0.6341340099999999 0.75 0.3841330100000001 1.0000\n Ru Ru6 1.0 0.3841330100000001 0.6341340100000002 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr10Al4Ru6Pd\n_chemical_formula_sum \"Pr10 Al4 Ru6 Pd1\"\n_cell_length_a 8.57985719\n_cell_length_b 8.57985719\n_cell_length_c 8.57985719\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000000000000017 0.6843045400000003 0.4343055400000001 1.0000\n Pr Pr2 1.0 0.75 0.81569546 0.06569546 1.0000\n Pr Pr3 1.0 0.43430554 0.25 0.68430454 1.0000\n Pr Pr4 1.0 0.68430454 0.43430554000000005 0.25 1.0000\n Pr Pr5 1.0 0.06569545999999986 0.75 0.81569546 1.0000\n Pr Pr6 1.0 0.8156954599999999 0.06569546000000026 0.7500000000000003 1.0000\n Pr Pr7 1.0 0.21327168 0.21327168 0.21327168 1.0000\n Pr Pr8 1.0 0.500001 0.0 0.28672832 1.0000\n Pr Pr9 1.0 0.2867283199999998 0.500001 0.0 1.0000\n Pr Pr10 1.0 7.763926601849347e-17 0.28672832 0.500001 1.0000\n Al Al1 1.0 0.58895551 0.58895551 0.58895551 1.0000\n Al Al2 1.0 0.500001 0.0 0.91104449 1.0000\n Al Al3 1.0 0.9110444899999999 0.500001 0.0 1.0000\n Al Al4 1.0 0.0 0.91104449 0.500001 1.0000\n Ru Ru1 1.0 0.2500009999999998 0.11586498999999996 0.86586599 1.0000\n Ru Ru2 1.0 0.75 0.3841330100000002 0.6341340100000001 1.0000\n Ru Ru3 1.0 0.86586599 0.250001 0.11586499 1.0000\n Ru Ru4 1.0 0.11586498999999999 0.86586599 0.250001 1.0000\n Ru Ru5 1.0 0.6341340099999999 0.75 0.3841330100000001 1.0000\n Ru Ru6 1.0 0.3841330100000001 0.6341340100000002 0.7500000000000003 1.0000\n Pd Pd1 1.0 0.50402966961 0.5639592926899999 0.42345901168999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1582f1e5-ee2b-4082-bff2-50ab05600651", "mp_id": "mp-1355331", "action_prompt": "Insert a Na atom in the line between atoms at indices 4 and 28, and the inserted atom must be 1.42 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6H10Os4O16\n_chemical_formula_sum \"Sr6 H10 Os4 O16\"\n_cell_length_a 5.877961\n_cell_length_b 9.943458519999998\n_cell_length_c 10.79790845\n_cell_angle_alpha 116.61953445\n_cell_angle_beta 87.11798931999999\n_cell_angle_gamma 106.68393578000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.054452 0.241156 0.346724 1.0000\n Sr Sr2 1.0 0.9455479999999998 0.7588439999999999 0.653276 1.0000\n Sr Sr3 1.0 0.745047 0.353392 0.597622 1.0000\n Sr Sr4 1.0 0.254953 0.646608 0.402378 1.0000\n Sr Sr5 1.0 0.608031 0.864447 0.9188650000000003 1.0000\n Sr Sr6 1.0 0.39196899999999996 0.135553 0.081135 1.0000\n H H1 1.0 0.685292 0.989789 0.31234200000000006 1.0000\n H H2 1.0 0.31470800000000004 0.01021100000000003 0.687658 1.0000\n H H3 1.0 0.23484899999999997 0.241531 0.628088 1.0000\n H H4 1.0 0.765151 0.758469 0.371912 1.0000\n H H5 1.0 0.3464749999999999 0.430958 0.16500500000000004 1.0000\n H H6 1.0 0.6535249999999998 0.569042 0.834995 1.0000\n H H7 1.0 0.089448 0.328581 0.857471 1.0000\n H H8 1.0 0.9105519999999999 0.6714190000000001 0.14252900000000002 1.0000\n H H9 1.0 0.497332 0.752517 0.611668 1.0000\n H H10 1.0 0.502668 0.247483 0.388332 1.0000\n Os Os1 1.0 0.10878600000000001 0.05726 0.74489 1.0000\n Os Os2 1.0 0.8912139999999998 0.94274 0.25511 1.0000\n Os Os3 1.0 0.3943539999999999 0.574462 0.735975 1.0000\n Os Os4 1.0 0.605646 0.425538 0.264025 1.0000\n O O1 1.0 0.2581409999999999 0.3614829999999999 0.8854570000000002 1.0000\n O O2 1.0 0.741859 0.638517 0.11454300000000002 1.0000\n O O3 1.0 0.35938 0.08699499999999986 0.864448 1.0000\n O O4 1.0 0.6406199999999999 0.9130049999999998 0.13555200000000003 1.0000\n O O5 1.0 0.06935600000000001 0.559387 0.6212490000000002 1.0000\n O O6 1.0 0.930644 0.440613 0.3787510000000001 1.0000\n O O7 1.0 0.472872 0.489552 0.357503 1.0000\n O O8 1.0 0.527128 0.510448 0.642497 1.0000\n O O9 1.0 0.8890069999999998 0.128617 0.796274 1.0000\n O O10 1.0 0.110993 0.871383 0.203726 1.0000\n O O11 1.0 0.33775099999999997 0.684078 0.813184 1.0000\n O O12 1.0 0.662249 0.3159220000000001 0.186816 1.0000\n O O13 1.0 0.933266 0.056534999999999995 0.584497 1.0000\n O O14 1.0 0.06673400000000003 0.943465 0.415503 1.0000\n O O15 1.0 0.024873999999999986 0.158326 0.155437 1.0000\n O O16 1.0 0.975126 0.841674 0.8445630000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6H10Os4O16Na\n_chemical_formula_sum \"Sr6 H10 Os4 O16 Na1\"\n_cell_length_a 5.877961\n_cell_length_b 9.943458519999998\n_cell_length_c 10.79790845\n_cell_angle_alpha 116.61953445\n_cell_angle_beta 87.11798931999999\n_cell_angle_gamma 106.68393578000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.054452 0.241156 0.346724 1.0000\n Sr Sr2 1.0 0.9455479999999998 0.7588439999999999 0.653276 1.0000\n Sr Sr3 1.0 0.745047 0.353392 0.597622 1.0000\n Sr Sr4 1.0 0.254953 0.646608 0.402378 1.0000\n Sr Sr5 1.0 0.608031 0.864447 0.9188650000000003 1.0000\n Sr Sr6 1.0 0.39196899999999996 0.135553 0.081135 1.0000\n H H1 1.0 0.685292 0.989789 0.31234200000000006 1.0000\n H H2 1.0 0.31470800000000004 0.01021100000000003 0.687658 1.0000\n H H3 1.0 0.23484899999999997 0.241531 0.628088 1.0000\n H H4 1.0 0.765151 0.758469 0.371912 1.0000\n H H5 1.0 0.3464749999999999 0.430958 0.16500500000000004 1.0000\n H H6 1.0 0.6535249999999998 0.569042 0.834995 1.0000\n H H7 1.0 0.089448 0.328581 0.857471 1.0000\n H H8 1.0 0.9105519999999999 0.6714190000000001 0.14252900000000002 1.0000\n H H9 1.0 0.497332 0.752517 0.611668 1.0000\n H H10 1.0 0.502668 0.247483 0.388332 1.0000\n Os Os1 1.0 0.10878600000000001 0.05726 0.74489 1.0000\n Os Os2 1.0 0.8912139999999998 0.94274 0.25511 1.0000\n Os Os3 1.0 0.3943539999999999 0.574462 0.735975 1.0000\n Os Os4 1.0 0.605646 0.425538 0.264025 1.0000\n O O1 1.0 0.2581409999999999 0.3614829999999999 0.8854570000000002 1.0000\n O O2 1.0 0.741859 0.638517 0.11454300000000002 1.0000\n O O3 1.0 0.35938 0.08699499999999986 0.864448 1.0000\n O O4 1.0 0.6406199999999999 0.9130049999999998 0.13555200000000003 1.0000\n O O5 1.0 0.06935600000000001 0.559387 0.6212490000000002 1.0000\n O O6 1.0 0.930644 0.440613 0.3787510000000001 1.0000\n O O7 1.0 0.472872 0.489552 0.357503 1.0000\n O O8 1.0 0.527128 0.510448 0.642497 1.0000\n O O9 1.0 0.8890069999999998 0.128617 0.796274 1.0000\n O O10 1.0 0.110993 0.871383 0.203726 1.0000\n O O11 1.0 0.33775099999999997 0.684078 0.813184 1.0000\n O O12 1.0 0.662249 0.3159220000000001 0.186816 1.0000\n O O13 1.0 0.933266 0.056534999999999995 0.584497 1.0000\n O O14 1.0 0.06673400000000003 0.943465 0.415503 1.0000\n O O15 1.0 0.024873999999999986 0.158326 0.155437 1.0000\n O O16 1.0 0.975126 0.841674 0.8445630000000001 1.0000\n Na Na1 1.0 0.6614164399999998 0.7246392999999999 0.8955727100000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b738698f-b2ae-41c9-8f5d-349746aeeadd", "mp_id": "mp-756284", "action_prompt": "Insert a Mc atom in the line between atoms at indices 20 and 0, and the inserted atom must be 2.01 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4B4O12\n_chemical_formula_sum \"Li4 Co4 B4 O12\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4B4O12Mc\n_chemical_formula_sum \"Li4 Co4 B4 O12 Mc1\"\n_cell_length_a 3.11646909\n_cell_length_b 9.157085840000002\n_cell_length_c 9.38489997\n_cell_angle_alpha 89.99324704\n_cell_angle_beta 90.64960494\n_cell_angle_gamma 89.45897561\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25345 0.134532 0.696944 1.0000\n Li Li2 1.0 0.24581300000000006 0.365403 0.196927 1.0000\n Li Li3 1.0 0.75429 0.6345980000000002 0.803074 1.0000\n Li Li4 1.0 0.746528 0.865467 0.303055 1.0000\n Co Co1 1.0 0.743785 0.202033 0.938064 1.0000\n Co Co2 1.0 0.256158 0.797967 0.061936000000000005 1.0000\n Co Co3 1.0 0.7499270000000001 0.297951 0.437908 1.0000\n Co Co4 1.0 0.249903 0.7020500000000002 0.562092 1.0000\n B B1 1.0 0.246187 0.10319 0.21125300000000002 1.0000\n B B2 1.0 0.252339 0.3968300000000001 0.711402 1.0000\n B B3 1.0 0.7476790000000002 0.603169 0.288596 1.0000\n B B4 1.0 0.753835 0.89681 0.788748 1.0000\n O O1 1.0 0.7599720000000001 0.046332000000000005 0.780269 1.0000\n O O2 1.0 0.745954 0.45363500000000007 0.280259 1.0000\n O O3 1.0 0.254216 0.546365 0.71974 1.0000\n O O4 1.0 0.240019 0.9536680000000001 0.219732 1.0000\n O O5 1.0 0.251736 0.188289 0.333682 1.0000\n O O6 1.0 0.251879 0.311874 0.833942 1.0000\n O O7 1.0 0.748107 0.6881280000000001 0.166057 1.0000\n O O8 1.0 0.748363 0.811711 0.666318 1.0000\n O O9 1.0 0.246943 0.178386 0.080662 1.0000\n O O10 1.0 0.250592 0.321448 0.580678 1.0000\n O O11 1.0 0.749311 0.678552 0.41932 1.0000\n O O12 1.0 0.753015 0.821614 0.919339 1.0000\n Mc Mc1 1.0 0.24920092900000002 0.163168662 0.29451185399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f2e8fd4-5a92-41de-80d0-63508f88df08", "mp_id": "mp-1202862", "action_prompt": "Insert a Te atom in the line between atoms at indices 17 and 3, and the inserted atom must be 3.75 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4S12N12O8\n_chemical_formula_sum \"Co4 S12 N12 O8\"\n_cell_length_a 15.606677\n_cell_length_b 6.367947\n_cell_length_c 7.57317343\n_cell_angle_alpha 76.70725749\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.11854100000000004 0.8469969999999999 0.05274300000000002 1.0000\n Co Co2 1.0 0.618541 0.1530029999999999 0.4472570000000002 1.0000\n Co Co3 1.0 0.881459 0.15300299999999992 0.9472570000000003 1.0000\n Co Co4 1.0 0.381459 0.8469969999999999 0.552743 1.0000\n S S1 1.0 0.295116 0.16700599999999988 0.9867420000000003 1.0000\n S S2 1.0 0.795116 0.832994 0.513258 1.0000\n S S3 1.0 0.704884 0.832994 0.013258000000000006 1.0000\n S S4 1.0 0.204884 0.167006 0.48674200000000006 1.0000\n S S5 1.0 0.16558400000000006 0.1917609999999999 0.9820440000000004 1.0000\n S S6 1.0 0.6655840000000003 0.808239 0.517956 1.0000\n S S7 1.0 0.8344160000000004 0.808239 0.017956 1.0000\n S S8 1.0 0.33441600000000016 0.19176099999999993 0.48204400000000014 1.0000\n S S9 1.0 0.252776 0.7227479999999998 0.07866700000000001 1.0000\n S S10 1.0 0.7527760000000003 0.27725199999999994 0.4213330000000002 1.0000\n S S11 1.0 0.7472240000000003 0.2772519999999999 0.9213330000000003 1.0000\n S S12 1.0 0.24722400000000008 0.7227479999999998 0.578667 1.0000\n N N1 1.0 0.065367 0.78766 0.244871 1.0000\n N N2 1.0 0.5653670000000003 0.21234 0.255129 1.0000\n N N3 1.0 0.9346330000000004 0.21233999999999997 0.755129 1.0000\n N N4 1.0 0.43463300000000016 0.78766 0.7448710000000003 1.0000\n N N5 1.0 0.068956 0.769076 0.8875420000000004 1.0000\n N N6 1.0 0.568956 0.230924 0.612458 1.0000\n N N7 1.0 0.931044 0.23092399999999996 0.11245800000000004 1.0000\n N N8 1.0 0.43104400000000015 0.769076 0.387542 1.0000\n N N9 1.0 0.3207880000000002 0.921125 0.037173 1.0000\n N N10 1.0 0.820788 0.07887499999999999 0.462827 1.0000\n N N11 1.0 0.679212 0.07887499999999986 0.9628270000000003 1.0000\n N N12 1.0 0.1792120000000001 0.921125 0.5371730000000001 1.0000\n O O1 1.0 0.016256 0.726148 0.3626460000000001 1.0000\n O O2 1.0 0.516256 0.273852 0.137354 1.0000\n O O3 1.0 0.983744 0.2738519999999999 0.6373540000000003 1.0000\n O O4 1.0 0.483744 0.7261479999999999 0.862646 1.0000\n O O5 1.0 0.977667 0.3130089999999998 0.19838 1.0000\n O O6 1.0 0.477667 0.6869909999999999 0.30162000000000017 1.0000\n O O7 1.0 0.022333000000000002 0.6869909999999999 0.8016200000000003 1.0000\n O O8 1.0 0.522333 0.31300900000000004 0.69838 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4S12N12O8Te\n_chemical_formula_sum \"Co4 S12 N12 O8 Te1\"\n_cell_length_a 15.606677\n_cell_length_b 6.367947\n_cell_length_c 7.57317343\n_cell_angle_alpha 76.70725749\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.11854100000000004 0.8469969999999999 0.05274300000000002 1.0000\n Co Co2 1.0 0.618541 0.1530029999999999 0.4472570000000002 1.0000\n Co Co3 1.0 0.881459 0.15300299999999992 0.9472570000000003 1.0000\n Co Co4 1.0 0.381459 0.8469969999999999 0.552743 1.0000\n S S1 1.0 0.295116 0.16700599999999988 0.9867420000000003 1.0000\n S S2 1.0 0.795116 0.832994 0.513258 1.0000\n S S3 1.0 0.704884 0.832994 0.013258000000000006 1.0000\n S S4 1.0 0.204884 0.167006 0.48674200000000006 1.0000\n S S5 1.0 0.16558400000000006 0.1917609999999999 0.9820440000000004 1.0000\n S S6 1.0 0.6655840000000003 0.808239 0.517956 1.0000\n S S7 1.0 0.8344160000000004 0.808239 0.017956 1.0000\n S S8 1.0 0.33441600000000016 0.19176099999999993 0.48204400000000014 1.0000\n S S9 1.0 0.252776 0.7227479999999998 0.07866700000000001 1.0000\n S S10 1.0 0.7527760000000003 0.27725199999999994 0.4213330000000002 1.0000\n S S11 1.0 0.7472240000000003 0.2772519999999999 0.9213330000000003 1.0000\n S S12 1.0 0.24722400000000008 0.7227479999999998 0.578667 1.0000\n N N1 1.0 0.065367 0.78766 0.244871 1.0000\n N N2 1.0 0.5653670000000003 0.21234 0.255129 1.0000\n N N3 1.0 0.9346330000000004 0.21233999999999997 0.755129 1.0000\n N N4 1.0 0.43463300000000016 0.78766 0.7448710000000003 1.0000\n N N5 1.0 0.068956 0.769076 0.8875420000000004 1.0000\n N N6 1.0 0.568956 0.230924 0.612458 1.0000\n N N7 1.0 0.931044 0.23092399999999996 0.11245800000000004 1.0000\n N N8 1.0 0.43104400000000015 0.769076 0.387542 1.0000\n N N9 1.0 0.3207880000000002 0.921125 0.037173 1.0000\n N N10 1.0 0.820788 0.07887499999999999 0.462827 1.0000\n N N11 1.0 0.679212 0.07887499999999986 0.9628270000000003 1.0000\n N N12 1.0 0.1792120000000001 0.921125 0.5371730000000001 1.0000\n O O1 1.0 0.016256 0.726148 0.3626460000000001 1.0000\n O O2 1.0 0.516256 0.273852 0.137354 1.0000\n O O3 1.0 0.983744 0.2738519999999999 0.6373540000000003 1.0000\n O O4 1.0 0.483744 0.7261479999999999 0.862646 1.0000\n O O5 1.0 0.977667 0.3130089999999998 0.19838 1.0000\n O O6 1.0 0.477667 0.6869909999999999 0.30162000000000017 1.0000\n O O7 1.0 0.022333000000000002 0.6869909999999999 0.8016200000000003 1.0000\n O O8 1.0 0.522333 0.31300900000000004 0.69838 1.0000\n Te Te1 1.0 0.4469302480000001 0.621059108 0.44679241599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "366d3f53-4f4e-429f-b2fc-6fdd981ea2a3", "mp_id": "mp-1209468", "action_prompt": "Insert a Gd atom in the line between atoms at indices 3 and 2, and the inserted atom must be 1.99 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr8Rh2\n_chemical_formula_sum \"Pr8 Rh2\"\n_cell_length_a 7.95426398\n_cell_length_b 7.95426398\n_cell_length_c 7.95426398\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.6119559999999999 0.611956 0.611956 1.0000\n Pr Pr2 1.0 0.164132 0.611956 0.611956 1.0000\n Pr Pr3 1.0 0.6119559999999999 0.164132 0.611956 1.0000\n Pr Pr4 1.0 0.5858679999999999 0.13804400000000003 0.138044 1.0000\n Pr Pr5 1.0 0.13804400000000003 0.13804400000000003 0.138044 1.0000\n Pr Pr6 1.0 0.6119559999999999 0.611956 0.164132 1.0000\n Pr Pr7 1.0 0.138044 0.585868 0.138044 1.0000\n Pr Pr8 1.0 0.13804399999999997 0.13804400000000003 0.585868 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.75 0.75 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr8Rh2Gd\n_chemical_formula_sum \"Pr8 Rh2 Gd1\"\n_cell_length_a 7.95426398\n_cell_length_b 7.95426398\n_cell_length_c 7.95426398\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.6119559999999999 0.611956 0.611956 1.0000\n Pr Pr2 1.0 0.164132 0.611956 0.611956 1.0000\n Pr Pr3 1.0 0.6119559999999999 0.164132 0.611956 1.0000\n Pr Pr4 1.0 0.5858679999999999 0.13804400000000003 0.138044 1.0000\n Pr Pr5 1.0 0.13804400000000003 0.13804400000000003 0.138044 1.0000\n Pr Pr6 1.0 0.6119559999999999 0.611956 0.164132 1.0000\n Pr Pr7 1.0 0.138044 0.585868 0.138044 1.0000\n Pr Pr8 1.0 0.13804399999999997 0.13804400000000003 0.585868 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.75 0.75 0.75 1.0000\n Gd Gd1 1.0 0.598859824 0.151035824 0.37405217599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd13ea10-485b-494b-9fdc-ba91dd833077", "mp_id": "mp-1207687", "action_prompt": "Insert a P atom in the line between atoms at indices 14 and 16, and the inserted atom must be 0.96 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8In12\n_chemical_formula_sum \"Zr8 In12\"\n_cell_length_a 6.867919\n_cell_length_b 6.867919\n_cell_length_c 11.447915710000002\n_cell_angle_alpha 107.45542208\n_cell_angle_beta 107.45542208\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.28845299999999996 0.520261 0.576906 1.0000\n Zr Zr2 1.0 0.28845299999999996 0.056645 0.576906 1.0000\n Zr Zr3 1.0 0.306645 0.038453 0.076906 1.0000\n Zr Zr4 1.0 0.9615469999999997 0.693355 0.9230939999999999 1.0000\n Zr Zr5 1.0 0.9615469999999997 0.22973899999999994 0.9230939999999999 1.0000\n Zr Zr6 1.0 0.770261 0.038453 0.076906 1.0000\n Zr Zr7 1.0 0.943355 0.7115469999999998 0.423094 1.0000\n Zr Zr8 1.0 0.47973899999999986 0.7115469999999998 0.423094 1.0000\n In In1 1.0 0.8040189999999999 0.08614199999999989 0.608039 1.0000\n In In2 1.0 0.8040189999999999 0.5218959999999997 0.608039 1.0000\n In In3 1.0 0.7718959999999997 0.5540189999999999 0.108039 1.0000\n In In4 1.0 0.44598099999999996 0.22810399999999995 0.8919609999999999 1.0000\n In In5 1.0 0.44598099999999996 0.663858 0.8919609999999999 1.0000\n In In6 1.0 0.336142 0.5540189999999999 0.108039 1.0000\n In In7 1.0 0.47810399999999986 0.19598099999999993 0.391961 1.0000\n In In8 1.0 0.913858 0.19598099999999993 0.391961 1.0000\n In In9 1.0 0.12499999999999996 0.3749999999999999 0.25 1.0000\n In In10 1.0 0.12499999999999996 0.8749999999999997 0.25 1.0000\n In In11 1.0 0.12499999999999992 0.8749999999999997 0.7499999999999998 1.0000\n In In12 1.0 0.6249999999999999 0.8749999999999997 0.7499999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8In12P\n_chemical_formula_sum \"Zr8 In12 P1\"\n_cell_length_a 6.867919\n_cell_length_b 6.867919\n_cell_length_c 11.447915710000002\n_cell_angle_alpha 107.45542208\n_cell_angle_beta 107.45542208\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.28845299999999996 0.520261 0.576906 1.0000\n Zr Zr2 1.0 0.28845299999999996 0.056645 0.576906 1.0000\n Zr Zr3 1.0 0.306645 0.038453 0.076906 1.0000\n Zr Zr4 1.0 0.9615469999999997 0.693355 0.9230939999999999 1.0000\n Zr Zr5 1.0 0.9615469999999997 0.22973899999999994 0.9230939999999999 1.0000\n Zr Zr6 1.0 0.770261 0.038453 0.076906 1.0000\n Zr Zr7 1.0 0.943355 0.7115469999999998 0.423094 1.0000\n Zr Zr8 1.0 0.47973899999999986 0.7115469999999998 0.423094 1.0000\n In In1 1.0 0.8040189999999999 0.08614199999999989 0.608039 1.0000\n In In2 1.0 0.8040189999999999 0.5218959999999997 0.608039 1.0000\n In In3 1.0 0.7718959999999997 0.5540189999999999 0.108039 1.0000\n In In4 1.0 0.44598099999999996 0.22810399999999995 0.8919609999999999 1.0000\n In In5 1.0 0.44598099999999996 0.663858 0.8919609999999999 1.0000\n In In6 1.0 0.336142 0.5540189999999999 0.108039 1.0000\n In In7 1.0 0.47810399999999986 0.19598099999999993 0.391961 1.0000\n In In8 1.0 0.913858 0.19598099999999993 0.391961 1.0000\n In In9 1.0 0.12499999999999996 0.3749999999999999 0.25 1.0000\n In In10 1.0 0.12499999999999996 0.8749999999999997 0.25 1.0000\n In In11 1.0 0.12499999999999992 0.8749999999999997 0.7499999999999998 1.0000\n In In12 1.0 0.6249999999999999 0.8749999999999997 0.7499999999999998 1.0000\n P P1 1.0 0.36440451199999985 0.25362511799999987 0.34624955799999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ce80d44-e084-4532-80ec-614b7f146591", "mp_id": "mp-1213028", "action_prompt": "Insert a Fl atom in the line between atoms at indices 8 and 6, and the inserted atom must be 3.27 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural ErMn6Sn4Ge2\n_chemical_formula_sum \"Er1 Mn6 Sn4 Ge2\"\n_cell_length_a 5.3464204\n_cell_length_b 5.3464204\n_cell_length_c 8.664624\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000494\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.4999999999999999 0.767542 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.767542 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.0 0.767542 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.23245799999999997 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.333333 0.666667 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.0 0.666769 1.0000\n Sn Sn4 1.0 0.0 0.0 0.333231 1.0000\n Ge Ge1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n Ge Ge2 1.0 0.333333 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural ErMn6Sn4Ge2Fl\n_chemical_formula_sum \"Er1 Mn6 Sn4 Ge2 Fl1\"\n_cell_length_a 5.3464204\n_cell_length_b 5.3464204\n_cell_length_c 8.664624\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000494\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.4999999999999999 0.767542 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.767542 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.0 0.767542 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.23245799999999997 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.333333 0.666667 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.0 0.666769 1.0000\n Sn Sn4 1.0 0.0 0.0 0.333231 1.0000\n Ge Ge1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n Ge Ge2 1.0 0.333333 0.666667 0.0 1.0000\n Fl Fl1 1.0 0.4493332319999999 0.20266676800000002 0.313790768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ffa5fbed-dee4-466e-9253-997bc076deae", "mp_id": "mp-771449", "action_prompt": "Insert a Am atom in the line between atoms at indices 1 and 16, and the inserted atom must be 2.38 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8P4O20\n_chemical_formula_sum \"Mn8 P4 O20\"\n_cell_length_a 6.06590547\n_cell_length_b 7.30265316\n_cell_length_c 8.43159788\n_cell_angle_alpha 105.7104987\n_cell_angle_beta 88.4740915\n_cell_angle_gamma 99.33702759999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5362128 0.20982347 0.80208487 1.0000\n Mn Mn2 1.0 0.025041850000000004 0.16901633000000002 0.79423372 1.0000\n Mn Mn3 1.0 0.30982381999999986 0.36121796 0.55103676 1.0000\n Mn Mn4 1.0 0.85610931 0.39090415 0.12212379 1.0000\n Mn Mn5 1.0 0.14389069 0.60909585 0.87787621 1.0000\n Mn Mn6 1.0 0.69017618 0.63878204 0.44896324 1.0000\n Mn Mn7 1.0 0.97495815 0.83098367 0.20576628 1.0000\n Mn Mn8 1.0 0.4637872000000001 0.7901765299999997 0.19791513 1.0000\n P P1 1.0 0.7843401500000001 0.1986847499999999 0.43451983 1.0000\n P P2 1.0 0.29442903000000004 0.21223863000000004 0.16502313000000007 1.0000\n P P3 1.0 0.70557097 0.78776137 0.83497687 1.0000\n P P4 1.0 0.21565984999999996 0.8013152499999999 0.56548017 1.0000\n O O1 1.0 0.74866845 0.97982747 0.78187968 1.0000\n O O2 1.0 0.24213754000000004 0.99063392 0.70792427 1.0000\n O O3 1.0 0.75786246 0.009366080000000013 0.29207573 1.0000\n O O4 1.0 0.25133155 0.02017253 0.21812032 1.0000\n O O5 1.0 0.57600794 0.20743201 0.54069095 1.0000\n O O6 1.0 0.8499641400000001 0.36247494999999996 0.8880962000000003 1.0000\n O O7 1.0 0.98634682 0.20711742999999994 0.54101316 1.0000\n O O8 1.0 0.27352534 0.3707389 0.80100021 1.0000\n O O9 1.0 0.49707238 0.21678379999999997 0.05455743 1.0000\n O O10 1.0 0.81561199 0.3685089899999999 0.35385659 1.0000\n O O11 1.0 0.0796812 0.21445624 0.06972372 1.0000\n O O12 1.0 0.33286743 0.3820657 0.31877175 1.0000\n O O13 1.0 0.6671325700000003 0.6179343 0.68122825 1.0000\n O O14 1.0 0.9203188 0.7855437599999999 0.93027628 1.0000\n O O15 1.0 0.18438801 0.63149101 0.64614341 1.0000\n O O16 1.0 0.50292762 0.7832161999999998 0.94544257 1.0000\n O O17 1.0 0.72647466 0.6292610999999998 0.19899979 1.0000\n O O18 1.0 0.013653180000000003 0.79288257 0.45898684 1.0000\n O O19 1.0 0.15003586 0.6375250499999997 0.1119038 1.0000\n O O20 1.0 0.42399206 0.79256799 0.45930905 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8P4O20Am\n_chemical_formula_sum \"Mn8 P4 O20 Am1\"\n_cell_length_a 6.06590547\n_cell_length_b 7.30265316\n_cell_length_c 8.43159788\n_cell_angle_alpha 105.7104987\n_cell_angle_beta 88.4740915\n_cell_angle_gamma 99.33702759999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5362128 0.20982347 0.80208487 1.0000\n Mn Mn2 1.0 0.025041850000000004 0.16901633000000002 0.79423372 1.0000\n Mn Mn3 1.0 0.30982381999999986 0.36121796 0.55103676 1.0000\n Mn Mn4 1.0 0.85610931 0.39090415 0.12212379 1.0000\n Mn Mn5 1.0 0.14389069 0.60909585 0.87787621 1.0000\n Mn Mn6 1.0 0.69017618 0.63878204 0.44896324 1.0000\n Mn Mn7 1.0 0.97495815 0.83098367 0.20576628 1.0000\n Mn Mn8 1.0 0.4637872000000001 0.7901765299999997 0.19791513 1.0000\n P P1 1.0 0.7843401500000001 0.1986847499999999 0.43451983 1.0000\n P P2 1.0 0.29442903000000004 0.21223863000000004 0.16502313000000007 1.0000\n P P3 1.0 0.70557097 0.78776137 0.83497687 1.0000\n P P4 1.0 0.21565984999999996 0.8013152499999999 0.56548017 1.0000\n O O1 1.0 0.74866845 0.97982747 0.78187968 1.0000\n O O2 1.0 0.24213754000000004 0.99063392 0.70792427 1.0000\n O O3 1.0 0.75786246 0.009366080000000013 0.29207573 1.0000\n O O4 1.0 0.25133155 0.02017253 0.21812032 1.0000\n O O5 1.0 0.57600794 0.20743201 0.54069095 1.0000\n O O6 1.0 0.8499641400000001 0.36247494999999996 0.8880962000000003 1.0000\n O O7 1.0 0.98634682 0.20711742999999994 0.54101316 1.0000\n O O8 1.0 0.27352534 0.3707389 0.80100021 1.0000\n O O9 1.0 0.49707238 0.21678379999999997 0.05455743 1.0000\n O O10 1.0 0.81561199 0.3685089899999999 0.35385659 1.0000\n O O11 1.0 0.0796812 0.21445624 0.06972372 1.0000\n O O12 1.0 0.33286743 0.3820657 0.31877175 1.0000\n O O13 1.0 0.6671325700000003 0.6179343 0.68122825 1.0000\n O O14 1.0 0.9203188 0.7855437599999999 0.93027628 1.0000\n O O15 1.0 0.18438801 0.63149101 0.64614341 1.0000\n O O16 1.0 0.50292762 0.7832161999999998 0.94544257 1.0000\n O O17 1.0 0.72647466 0.6292610999999998 0.19899979 1.0000\n O O18 1.0 0.013653180000000003 0.79288257 0.45898684 1.0000\n O O19 1.0 0.15003586 0.6375250499999997 0.1119038 1.0000\n O O20 1.0 0.42399206 0.79256799 0.45930905 1.0000\n Am Am1 1.0 0.35892730054000005 0.19229623208 0.64058680138 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d05699fa-a7a5-491e-901f-50683f6da77c", "mp_id": "mp-28507", "action_prompt": "Insert a F atom in the line between atoms at indices 31 and 38, and the inserted atom must be 6.87 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Nb14S44\n_chemical_formula_sum \"La16 Nb14 S44\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Nb14S44F\n_chemical_formula_sum \"La16 Nb14 S44 F1\"\n_cell_length_a 16.39108437\n_cell_length_b 16.39108437\n_cell_length_c 5.8438245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.68789976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.86013033 0.9863254299999998 0.92023129 1.0000\n La La2 1.0 0.13986967 0.01367457 0.92023129 1.0000\n La La3 1.0 0.013674569999999999 0.13986967 0.42023129 1.0000\n La La4 1.0 0.98632543 0.86013033 0.42023129 1.0000\n La La5 1.0 0.73470167 0.10940362999999996 0.43934927 1.0000\n La La6 1.0 0.26529833 0.8905963699999997 0.43934927 1.0000\n La La7 1.0 0.8905963700000004 0.2652983299999999 0.93934927 1.0000\n La La8 1.0 0.10940363000000004 0.7347016699999996 0.93934927 1.0000\n La La9 1.0 0.6100204200000001 0.2356740499999999 0.91116577 1.0000\n La La10 1.0 0.38997958000000005 0.76432595 0.91116577 1.0000\n La La11 1.0 0.76432595 0.38997958 0.41116577 1.0000\n La La12 1.0 0.23567405 0.61002042 0.41116577 1.0000\n La La13 1.0 0.48404869 0.36105239999999983 0.4315265200000001 1.0000\n La La14 1.0 0.5159513100000002 0.6389476 0.4315265200000001 1.0000\n La La15 1.0 0.6389476000000003 0.51595131 0.93152652 1.0000\n La La16 1.0 0.3610524 0.48404869 0.93152652 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.0 0.9990811600000001 1.0000\n Nb Nb2 1.0 5.757334595010587e-17 0.4999999999999998 0.49908116 1.0000\n Nb Nb3 1.0 0.4285725 0.07035536 0.50170502 1.0000\n Nb Nb4 1.0 0.5714275 0.9296446399999997 0.50170502 1.0000\n Nb Nb5 1.0 0.92964464 0.5714275 0.00170502 1.0000\n Nb Nb6 1.0 0.07035536 0.4285725 0.00170502 1.0000\n Nb Nb7 1.0 0.35567801 0.1431255899999999 0.99954269 1.0000\n Nb Nb8 1.0 0.64432199 0.85687441 0.99954269 1.0000\n Nb Nb9 1.0 0.8568744100000003 0.6443219899999998 0.49954269000000007 1.0000\n Nb Nb10 1.0 0.14312559 0.35567801 0.49954269000000007 1.0000\n Nb Nb11 1.0 0.28718524 0.21336673999999992 0.50073899 1.0000\n Nb Nb12 1.0 0.71281476 0.78663326 0.50073899 1.0000\n Nb Nb13 1.0 0.78663326 0.71281476 0.00073899 1.0000\n Nb Nb14 1.0 0.21336674 0.28718524 0.00073899 1.0000\n S S1 1.0 0.56904562 0.07098558 0.66772741 1.0000\n S S2 1.0 0.4309543800000001 0.92901442 0.66772741 1.0000\n S S3 1.0 0.92901442 0.43095438 0.16772741 1.0000\n S S4 1.0 0.07098558 0.56904562 0.16772741 1.0000\n S S5 1.0 0.36048149 0.0039206 0.1685034 1.0000\n S S6 1.0 0.63951851 0.9960793999999998 0.1685034 1.0000\n S S7 1.0 0.9960794 0.63951851 0.6685034 1.0000\n S S8 1.0 0.0039206 0.36048149 0.6685034 1.0000\n S S9 1.0 0.49429424 0.1392602099999999 0.17063818 1.0000\n S S10 1.0 0.50570576 0.8607397899999997 0.17063818 1.0000\n S S11 1.0 0.86073979 0.50570576 0.67063818 1.0000\n S S12 1.0 0.13926021 0.49429423999999994 0.67063818 1.0000\n S S13 1.0 0.28801778 0.07229235 0.66684116 1.0000\n S S14 1.0 0.71198222 0.92770765 0.66684116 1.0000\n S S15 1.0 0.92770765 0.71198222 0.16684116 1.0000\n S S16 1.0 0.07229235 0.28801778 0.16684116 1.0000\n S S17 1.0 0.42853635 0.20974895999999993 0.66954224 1.0000\n S S18 1.0 0.57146365 0.79025104 0.66954224 1.0000\n S S19 1.0 0.79025104 0.57146365 0.16954224 1.0000\n S S20 1.0 0.20974896 0.42853635 0.16954224 1.0000\n S S21 1.0 0.21522488 0.14851913 0.17036002 1.0000\n S S22 1.0 0.78477512 0.85148087 0.17036002 1.0000\n S S23 1.0 0.85148087 0.7847751199999997 0.67036002 1.0000\n S S24 1.0 0.14851913000000008 0.21522487999999992 0.67036002 1.0000\n S S25 1.0 0.35303509 0.28364586 0.16753864 1.0000\n S S26 1.0 0.6469649100000003 0.71635414 0.16753864 1.0000\n S S27 1.0 0.71635414 0.64696491 0.66753864 1.0000\n S S28 1.0 0.28364586 0.35303508999999983 0.66753864 1.0000\n S S29 1.0 0.88803795 0.01293017 0.42176999 1.0000\n S S30 1.0 0.11196205 0.9870698299999999 0.42176999 1.0000\n S S31 1.0 0.3880763000000001 0.51314935 0.42627713 1.0000\n S S32 1.0 0.6119237 0.48685064999999983 0.42627713 1.0000\n S S33 1.0 0.48685065000000005 0.6119237 0.92627713 1.0000\n S S34 1.0 0.51314935 0.3880763 0.92627713 1.0000\n S S35 1.0 0.26343216 0.63741771 0.91772688 1.0000\n S S36 1.0 0.73656784 0.36258229 0.91772688 1.0000\n S S37 1.0 0.36258229 0.73656784 0.41772688 1.0000\n S S38 1.0 0.63741771 0.26343215999999986 0.41772688 1.0000\n S S39 1.0 0.13867737 0.76288945 0.42987633 1.0000\n S S40 1.0 0.86132263 0.23711054999999992 0.42987633 1.0000\n S S41 1.0 0.2371105500000001 0.8613226299999996 0.92987633 1.0000\n S S42 1.0 0.76288945 0.13867737 0.92987633 1.0000\n S S43 1.0 0.012930169999999994 0.8880379499999996 0.92176999 1.0000\n S S44 1.0 0.98706983 0.11196205 0.92176999 1.0000\n F F1 1.0 0.4636377477600001 0.5215012476399999 0.41122936732000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a59af342-793b-44aa-9189-6215c5de6b2b", "mp_id": "mp-31486", "action_prompt": "Insert a Y atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.04 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Sn4Bi4\n_chemical_formula_sum \"K8 Sn4 Bi4\"\n_cell_length_a 6.58790816\n_cell_length_b 6.81610235\n_cell_length_c 13.44613075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.6159642 0.33402301 1.0000\n K K2 1.0 0.7500000000000001 0.38403579999999987 0.66597699 1.0000\n K K3 1.0 0.7500000000000001 0.6159642 0.16597699 1.0000\n K K4 1.0 0.25 0.38403579999999987 0.8340230100000002 1.0000\n K K5 1.0 0.7500000000000001 0.15832301 0.99145227 1.0000\n K K6 1.0 0.7500000000000001 0.84167699 0.4914522700000001 1.0000\n K K7 1.0 0.25 0.15832301 0.50854773 1.0000\n K K8 1.0 0.25 0.84167699 0.00854773 1.0000\n Sn Sn1 1.0 0.0 0.09554075 0.25 1.0000\n Sn Sn2 1.0 0.0 0.9044592499999999 0.75 1.0000\n Sn Sn3 1.0 0.49999999999999994 0.9044592499999999 0.75 1.0000\n Sn Sn4 1.0 0.49999999999999994 0.09554075 0.25 1.0000\n Bi Bi1 1.0 0.25 0.65835607 0.60674898 1.0000\n Bi Bi2 1.0 0.7500000000000001 0.34164393 0.39325102 1.0000\n Bi Bi3 1.0 0.7500000000000001 0.65835607 0.8932510200000002 1.0000\n Bi Bi4 1.0 0.25 0.34164393 0.10674898 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Sn4Bi4Y\n_chemical_formula_sum \"K8 Sn4 Bi4 Y1\"\n_cell_length_a 6.58790816\n_cell_length_b 6.81610235\n_cell_length_c 13.44613075\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.6159642 0.33402301 1.0000\n K K2 1.0 0.7500000000000001 0.38403579999999987 0.66597699 1.0000\n K K3 1.0 0.7500000000000001 0.6159642 0.16597699 1.0000\n K K4 1.0 0.25 0.38403579999999987 0.8340230100000002 1.0000\n K K5 1.0 0.7500000000000001 0.15832301 0.99145227 1.0000\n K K6 1.0 0.7500000000000001 0.84167699 0.4914522700000001 1.0000\n K K7 1.0 0.25 0.15832301 0.50854773 1.0000\n K K8 1.0 0.25 0.84167699 0.00854773 1.0000\n Sn Sn1 1.0 0.0 0.09554075 0.25 1.0000\n Sn Sn2 1.0 0.0 0.9044592499999999 0.75 1.0000\n Sn Sn3 1.0 0.49999999999999994 0.9044592499999999 0.75 1.0000\n Sn Sn4 1.0 0.49999999999999994 0.09554075 0.25 1.0000\n Bi Bi1 1.0 0.25 0.65835607 0.60674898 1.0000\n Bi Bi2 1.0 0.7500000000000001 0.34164393 0.39325102 1.0000\n Bi Bi3 1.0 0.7500000000000001 0.65835607 0.8932510200000002 1.0000\n Bi Bi4 1.0 0.25 0.34164393 0.10674898 1.0000\n Y Y1 1.0 0.317 0.14149736431999999 0.43925693835999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c95dec42-d8ce-4531-b3a8-af672520fc4f", "mp_id": "mp-557123", "action_prompt": "Insert a Fl atom in the line between atoms at indices 12 and 5, and the inserted atom must be 3.33 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32\n_chemical_formula_sum \"Na8 Cu4 Si12 O32\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32Fl\n_chemical_formula_sum \"Na8 Cu4 Si12 O32 Fl1\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n Fl Fl1 1.0 0.6156379639999999 0.5691024720000001 0.52792709 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e6645c1-c9d8-4e5c-bfcc-60631a703ef0", "mp_id": "mp-554002", "action_prompt": "Insert a Ce atom in the line between atoms at indices 8 and 9, and the inserted atom must be 0.58 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H6O6\n_chemical_formula_sum \"Al2 H6 O6\"\n_cell_length_a 4.959562\n_cell_length_b 5.14807988\n_cell_length_c 5.19558482\n_cell_angle_alpha 103.44678532\n_cell_angle_beta 98.72321195\n_cell_angle_gamma 118.00210368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.847873 0.68849 0.001744 1.0000\n Al Al2 1.0 0.170235 0.330839 0.999354 1.0000\n H H1 1.0 0.5221169999999999 0.8796809999999999 0.215734 1.0000\n H H2 1.0 0.28791799999999995 0.178487 0.418437 1.0000\n H H3 1.0 0.07921499999999998 0.55447 0.614811 1.0000\n H H4 1.0 0.7540649999999994 0.319819 0.23770499999999997 1.0000\n H H5 1.0 0.4697779999999999 0.11846899999999998 0.7734499999999999 1.0000\n H H6 1.0 0.724544 0.8449429999999999 0.591891 1.0000\n O O1 1.0 0.438268 0.29425 0.783811 1.0000\n O O2 1.0 0.958406 0.47876 0.228222 1.0000\n O O3 1.0 0.06533599999999999 0.548961 0.7998609999999999 1.0000\n O O4 1.0 0.231287 0.09466499999999997 0.21278799999999998 1.0000\n O O5 1.0 0.578105 0.722605 0.22513 1.0000\n O O6 1.0 0.7979519999999997 0.928561 0.7982629999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H6O6Ce\n_chemical_formula_sum \"Al2 H6 O6 Ce1\"\n_cell_length_a 4.959562\n_cell_length_b 5.14807988\n_cell_length_c 5.19558482\n_cell_angle_alpha 103.44678532\n_cell_angle_beta 98.72321195\n_cell_angle_gamma 118.00210368\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.847873 0.68849 0.001744 1.0000\n Al Al2 1.0 0.170235 0.330839 0.999354 1.0000\n H H1 1.0 0.5221169999999999 0.8796809999999999 0.215734 1.0000\n H H2 1.0 0.28791799999999995 0.178487 0.418437 1.0000\n H H3 1.0 0.07921499999999998 0.55447 0.614811 1.0000\n H H4 1.0 0.7540649999999994 0.319819 0.23770499999999997 1.0000\n H H5 1.0 0.4697779999999999 0.11846899999999998 0.7734499999999999 1.0000\n H H6 1.0 0.724544 0.8449429999999999 0.591891 1.0000\n O O1 1.0 0.438268 0.29425 0.783811 1.0000\n O O2 1.0 0.958406 0.47876 0.228222 1.0000\n O O3 1.0 0.06533599999999999 0.548961 0.7998609999999999 1.0000\n O O4 1.0 0.231287 0.09466499999999997 0.21278799999999998 1.0000\n O O5 1.0 0.578105 0.722605 0.22513 1.0000\n O O6 1.0 0.7979519999999997 0.928561 0.7982629999999997 1.0000\n Ce Ce1 1.0 0.511607458 0.32026591 0.705472951 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15421bd5-e1ac-4cd9-b841-f2674f12f259", "mp_id": "mp-1214900", "action_prompt": "Insert a Rb atom in the line between atoms at indices 41 and 70, and the inserted atom must be 5.86 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural B4C48Cl4F40\n_chemical_formula_sum \"B4 C48 Cl4 F40\"\n_cell_length_a 6.496112\n_cell_length_b 14.75944\n_cell_length_c 16.981840949999995\n_cell_angle_alpha 57.459768459999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.726569 0.7492920000000001 0.31404 1.0000\n B B2 1.0 0.273431 0.250708 0.68596 1.0000\n B B3 1.0 0.226569 0.250708 0.18596 1.0000\n B B4 1.0 0.7734309999999998 0.749292 0.8140400000000002 1.0000\n C C1 1.0 0.788731 0.49839499999999987 0.156531 1.0000\n C C2 1.0 0.211269 0.5016049999999996 0.8434690000000004 1.0000\n C C3 1.0 0.288731 0.5016049999999997 0.3434690000000002 1.0000\n C C4 1.0 0.7112689999999999 0.4983949999999999 0.656531 1.0000\n C C5 1.0 0.8759269999999998 0.313817 0.215352 1.0000\n C C6 1.0 0.12407299999999999 0.6861829999999993 0.7846480000000002 1.0000\n C C7 1.0 0.37592699999999996 0.686183 0.284648 1.0000\n C C8 1.0 0.624073 0.313817 0.715352 1.0000\n C C9 1.0 0.751318 0.8612379999999996 0.219489 1.0000\n C C10 1.0 0.24868199999999996 0.13876199999999989 0.7805110000000001 1.0000\n C C11 1.0 0.251318 0.13876199999999997 0.280511 1.0000\n C C12 1.0 0.7486819999999997 0.861238 0.719489 1.0000\n C C13 1.0 0.9781989999999997 0.5291339999999997 0.110846 1.0000\n C C14 1.0 0.021801 0.4708659999999998 0.8891540000000003 1.0000\n C C15 1.0 0.4781989999999998 0.4708659999999999 0.38915400000000017 1.0000\n C C16 1.0 0.521801 0.529134 0.610846 1.0000\n C C17 1.0 0.56986 0.6600799999999997 0.328362 1.0000\n C C18 1.0 0.43013999999999986 0.33991999999999983 0.671638 1.0000\n C C19 1.0 0.06986 0.3399199999999999 0.171638 1.0000\n C C20 1.0 0.93014 0.6600799999999998 0.8283620000000003 1.0000\n C C21 1.0 0.32064499999999985 0.943592 0.370874 1.0000\n C C22 1.0 0.6793549999999999 0.05640800000000001 0.629126 1.0000\n C C23 1.0 0.820645 0.05640799999999998 0.129126 1.0000\n C C24 1.0 0.179355 0.9435919999999997 0.8708740000000004 1.0000\n C C25 1.0 0.7293339999999999 0.87151 0.132688 1.0000\n C C26 1.0 0.270666 0.12848999999999974 0.8673120000000003 1.0000\n C C27 1.0 0.22933399999999995 0.12848999999999988 0.3673120000000002 1.0000\n C C28 1.0 0.770666 0.8715099999999999 0.632688 1.0000\n C C29 1.0 0.799256 0.9578899999999996 0.21358900000000008 1.0000\n C C30 1.0 0.20074399999999995 0.04210999999999994 0.7864110000000001 1.0000\n C C31 1.0 0.299256 0.04211 0.286411 1.0000\n C C32 1.0 0.7007439999999998 0.95789 0.713589 1.0000\n C C33 1.0 0.6120689999999999 0.5489269999999999 0.38209 1.0000\n C C34 1.0 0.387931 0.45107299999999967 0.61791 1.0000\n C C35 1.0 0.112069 0.451073 0.11791000000000001 1.0000\n C C36 1.0 0.887931 0.5489269999999998 0.8820900000000002 1.0000\n C C37 1.0 0.295514 0.9378889999999996 0.454863 1.0000\n C C38 1.0 0.704486 0.062111 0.545137 1.0000\n C C39 1.0 0.7955139999999999 0.062110999999999986 0.04513700000000001 1.0000\n C C40 1.0 0.20448599999999997 0.9378889999999994 0.9548630000000004 1.0000\n C C41 1.0 0.7506 0.968472 0.04713 1.0000\n C C42 1.0 0.24939999999999993 0.03152799999999986 0.9528700000000002 1.0000\n C C43 1.0 0.2506 0.03152799999999998 0.45287 1.0000\n C C44 1.0 0.7493999999999996 0.968472 0.54713 1.0000\n C C45 1.0 0.7372209999999997 0.389567 0.208598 1.0000\n C C46 1.0 0.262779 0.6104330000000001 0.791402 1.0000\n C C47 1.0 0.237221 0.6104329999999999 0.291402 1.0000\n C C48 1.0 0.762779 0.3895669999999997 0.7085980000000003 1.0000\n Cl Cl1 1.0 0.8877829999999997 0.722469 0.40706 1.0000\n Cl Cl2 1.0 0.11221699999999998 0.2775309999999997 0.59294 1.0000\n Cl Cl3 1.0 0.3877829999999998 0.277531 0.09294 1.0000\n Cl Cl4 1.0 0.612217 0.7224689999999999 0.9070600000000001 1.0000\n F F1 1.0 0.6866019999999997 0.7846699999999994 0.12827500000000003 1.0000\n F F2 1.0 0.313398 0.2153299999999999 0.8717250000000001 1.0000\n F F3 1.0 0.186602 0.21533 0.371725 1.0000\n F F4 1.0 0.8133979999999996 0.7846699999999994 0.628275 1.0000\n F F5 1.0 0.553268 0.3594589999999998 0.252314 1.0000\n F F6 1.0 0.44673199999999985 0.6405409999999998 0.747686 1.0000\n F F7 1.0 0.05326799999999999 0.6405409999999998 0.247686 1.0000\n F F8 1.0 0.9467319999999999 0.35945899999999964 0.7523140000000003 1.0000\n F F9 1.0 0.79325 0.511787 0.427766 1.0000\n F F10 1.0 0.2067499999999999 0.4882129999999998 0.5722340000000004 1.0000\n F F11 1.0 0.29325 0.48821299999999984 0.072234 1.0000\n F F12 1.0 0.7067499999999998 0.511787 0.927766 1.0000\n F F13 1.0 0.773249 0.972901 0.466144 1.0000\n F F14 1.0 0.22675099999999998 0.027099 0.533856 1.0000\n F F15 1.0 0.27324899999999996 0.027098999999999988 0.033856000000000004 1.0000\n F F16 1.0 0.7267509999999998 0.9729009999999998 0.9661440000000003 1.0000\n F F17 1.0 0.4695339999999999 0.6338019999999995 0.5608980000000003 1.0000\n F F18 1.0 0.530466 0.36619799999999975 0.43910200000000005 1.0000\n F F19 1.0 0.969534 0.3661979999999998 0.939102 1.0000\n F F20 1.0 0.030465999999999997 0.6338019999999998 0.06089800000000002 1.0000\n F F21 1.0 0.8199919999999997 0.9608210000000001 0.291473 1.0000\n F F22 1.0 0.180008 0.03917899999999979 0.7085270000000004 1.0000\n F F23 1.0 0.31999199999999983 0.03917899999999997 0.20852700000000005 1.0000\n F F24 1.0 0.6800079999999996 0.9608209999999995 0.791473 1.0000\n F F25 1.0 0.31440699999999994 0.789839 0.23275300000000007 1.0000\n F F26 1.0 0.685593 0.21016099999999996 0.767247 1.0000\n F F27 1.0 0.8144069999999998 0.210161 0.267247 1.0000\n F F28 1.0 0.18559299999999992 0.7898389999999997 0.7327530000000002 1.0000\n F F29 1.0 0.6572509999999998 0.57155 0.151133 1.0000\n F F30 1.0 0.34274899999999997 0.4284499999999999 0.8488670000000003 1.0000\n F F31 1.0 0.15725099999999992 0.42845 0.348867 1.0000\n F F32 1.0 0.842749 0.57155 0.651133 1.0000\n F F33 1.0 0.18451399999999993 0.843906 0.036727 1.0000\n F F34 1.0 0.8154859999999999 0.15609399999999982 0.9632730000000004 1.0000\n F F35 1.0 0.684514 0.15609399999999987 0.46327300000000016 1.0000\n F F36 1.0 0.315486 0.8439059999999999 0.536727 1.0000\n F F37 1.0 0.36521499999999985 0.853501 0.372392 1.0000\n F F38 1.0 0.634785 0.14649899999999974 0.6276080000000004 1.0000\n F F39 1.0 0.8652149999999996 0.146499 0.127608 1.0000\n F F40 1.0 0.134785 0.853501 0.872392 1.0000\n", "output": "data_image0\n_chemical_formula_structural B4C48Cl4F40Rb\n_chemical_formula_sum \"B4 C48 Cl4 F40 Rb1\"\n_cell_length_a 6.496112\n_cell_length_b 14.75944\n_cell_length_c 16.981840949999995\n_cell_angle_alpha 57.459768459999985\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.726569 0.7492920000000001 0.31404 1.0000\n B B2 1.0 0.273431 0.250708 0.68596 1.0000\n B B3 1.0 0.226569 0.250708 0.18596 1.0000\n B B4 1.0 0.7734309999999998 0.749292 0.8140400000000002 1.0000\n C C1 1.0 0.788731 0.49839499999999987 0.156531 1.0000\n C C2 1.0 0.211269 0.5016049999999996 0.8434690000000004 1.0000\n C C3 1.0 0.288731 0.5016049999999997 0.3434690000000002 1.0000\n C C4 1.0 0.7112689999999999 0.4983949999999999 0.656531 1.0000\n C C5 1.0 0.8759269999999998 0.313817 0.215352 1.0000\n C C6 1.0 0.12407299999999999 0.6861829999999993 0.7846480000000002 1.0000\n C C7 1.0 0.37592699999999996 0.686183 0.284648 1.0000\n C C8 1.0 0.624073 0.313817 0.715352 1.0000\n C C9 1.0 0.751318 0.8612379999999996 0.219489 1.0000\n C C10 1.0 0.24868199999999996 0.13876199999999989 0.7805110000000001 1.0000\n C C11 1.0 0.251318 0.13876199999999997 0.280511 1.0000\n C C12 1.0 0.7486819999999997 0.861238 0.719489 1.0000\n C C13 1.0 0.9781989999999997 0.5291339999999997 0.110846 1.0000\n C C14 1.0 0.021801 0.4708659999999998 0.8891540000000003 1.0000\n C C15 1.0 0.4781989999999998 0.4708659999999999 0.38915400000000017 1.0000\n C C16 1.0 0.521801 0.529134 0.610846 1.0000\n C C17 1.0 0.56986 0.6600799999999997 0.328362 1.0000\n C C18 1.0 0.43013999999999986 0.33991999999999983 0.671638 1.0000\n C C19 1.0 0.06986 0.3399199999999999 0.171638 1.0000\n C C20 1.0 0.93014 0.6600799999999998 0.8283620000000003 1.0000\n C C21 1.0 0.32064499999999985 0.943592 0.370874 1.0000\n C C22 1.0 0.6793549999999999 0.05640800000000001 0.629126 1.0000\n C C23 1.0 0.820645 0.05640799999999998 0.129126 1.0000\n C C24 1.0 0.179355 0.9435919999999997 0.8708740000000004 1.0000\n C C25 1.0 0.7293339999999999 0.87151 0.132688 1.0000\n C C26 1.0 0.270666 0.12848999999999974 0.8673120000000003 1.0000\n C C27 1.0 0.22933399999999995 0.12848999999999988 0.3673120000000002 1.0000\n C C28 1.0 0.770666 0.8715099999999999 0.632688 1.0000\n C C29 1.0 0.799256 0.9578899999999996 0.21358900000000008 1.0000\n C C30 1.0 0.20074399999999995 0.04210999999999994 0.7864110000000001 1.0000\n C C31 1.0 0.299256 0.04211 0.286411 1.0000\n C C32 1.0 0.7007439999999998 0.95789 0.713589 1.0000\n C C33 1.0 0.6120689999999999 0.5489269999999999 0.38209 1.0000\n C C34 1.0 0.387931 0.45107299999999967 0.61791 1.0000\n C C35 1.0 0.112069 0.451073 0.11791000000000001 1.0000\n C C36 1.0 0.887931 0.5489269999999998 0.8820900000000002 1.0000\n C C37 1.0 0.295514 0.9378889999999996 0.454863 1.0000\n C C38 1.0 0.704486 0.062111 0.545137 1.0000\n C C39 1.0 0.7955139999999999 0.062110999999999986 0.04513700000000001 1.0000\n C C40 1.0 0.20448599999999997 0.9378889999999994 0.9548630000000004 1.0000\n C C41 1.0 0.7506 0.968472 0.04713 1.0000\n C C42 1.0 0.24939999999999993 0.03152799999999986 0.9528700000000002 1.0000\n C C43 1.0 0.2506 0.03152799999999998 0.45287 1.0000\n C C44 1.0 0.7493999999999996 0.968472 0.54713 1.0000\n C C45 1.0 0.7372209999999997 0.389567 0.208598 1.0000\n C C46 1.0 0.262779 0.6104330000000001 0.791402 1.0000\n C C47 1.0 0.237221 0.6104329999999999 0.291402 1.0000\n C C48 1.0 0.762779 0.3895669999999997 0.7085980000000003 1.0000\n Cl Cl1 1.0 0.8877829999999997 0.722469 0.40706 1.0000\n Cl Cl2 1.0 0.11221699999999998 0.2775309999999997 0.59294 1.0000\n Cl Cl3 1.0 0.3877829999999998 0.277531 0.09294 1.0000\n Cl Cl4 1.0 0.612217 0.7224689999999999 0.9070600000000001 1.0000\n F F1 1.0 0.6866019999999997 0.7846699999999994 0.12827500000000003 1.0000\n F F2 1.0 0.313398 0.2153299999999999 0.8717250000000001 1.0000\n F F3 1.0 0.186602 0.21533 0.371725 1.0000\n F F4 1.0 0.8133979999999996 0.7846699999999994 0.628275 1.0000\n F F5 1.0 0.553268 0.3594589999999998 0.252314 1.0000\n F F6 1.0 0.44673199999999985 0.6405409999999998 0.747686 1.0000\n F F7 1.0 0.05326799999999999 0.6405409999999998 0.247686 1.0000\n F F8 1.0 0.9467319999999999 0.35945899999999964 0.7523140000000003 1.0000\n F F9 1.0 0.79325 0.511787 0.427766 1.0000\n F F10 1.0 0.2067499999999999 0.4882129999999998 0.5722340000000004 1.0000\n F F11 1.0 0.29325 0.48821299999999984 0.072234 1.0000\n F F12 1.0 0.7067499999999998 0.511787 0.927766 1.0000\n F F13 1.0 0.773249 0.972901 0.466144 1.0000\n F F14 1.0 0.22675099999999998 0.027099 0.533856 1.0000\n F F15 1.0 0.27324899999999996 0.027098999999999988 0.033856000000000004 1.0000\n F F16 1.0 0.7267509999999998 0.9729009999999998 0.9661440000000003 1.0000\n F F17 1.0 0.4695339999999999 0.6338019999999995 0.5608980000000003 1.0000\n F F18 1.0 0.530466 0.36619799999999975 0.43910200000000005 1.0000\n F F19 1.0 0.969534 0.3661979999999998 0.939102 1.0000\n F F20 1.0 0.030465999999999997 0.6338019999999998 0.06089800000000002 1.0000\n F F21 1.0 0.8199919999999997 0.9608210000000001 0.291473 1.0000\n F F22 1.0 0.180008 0.03917899999999979 0.7085270000000004 1.0000\n F F23 1.0 0.31999199999999983 0.03917899999999997 0.20852700000000005 1.0000\n F F24 1.0 0.6800079999999996 0.9608209999999995 0.791473 1.0000\n F F25 1.0 0.31440699999999994 0.789839 0.23275300000000007 1.0000\n F F26 1.0 0.685593 0.21016099999999996 0.767247 1.0000\n F F27 1.0 0.8144069999999998 0.210161 0.267247 1.0000\n F F28 1.0 0.18559299999999992 0.7898389999999997 0.7327530000000002 1.0000\n F F29 1.0 0.6572509999999998 0.57155 0.151133 1.0000\n F F30 1.0 0.34274899999999997 0.4284499999999999 0.8488670000000003 1.0000\n F F31 1.0 0.15725099999999992 0.42845 0.348867 1.0000\n F F32 1.0 0.842749 0.57155 0.651133 1.0000\n F F33 1.0 0.18451399999999993 0.843906 0.036727 1.0000\n F F34 1.0 0.8154859999999999 0.15609399999999982 0.9632730000000004 1.0000\n F F35 1.0 0.684514 0.15609399999999987 0.46327300000000016 1.0000\n F F36 1.0 0.315486 0.8439059999999999 0.536727 1.0000\n F F37 1.0 0.36521499999999985 0.853501 0.372392 1.0000\n F F38 1.0 0.634785 0.14649899999999974 0.6276080000000004 1.0000\n F F39 1.0 0.8652149999999996 0.146499 0.127608 1.0000\n F F40 1.0 0.134785 0.853501 0.872392 1.0000\n Rb Rb1 1.0 0.435825349 0.04029852399999997 0.22660893700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "865f8e07-28f0-4a34-b0d3-66c9535f9932", "mp_id": "mp-1227442", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.95 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be2BH3O5\n_chemical_formula_sum \"Be2 B1 H3 O5\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be2BH3O5Sn\n_chemical_formula_sum \"Be2 B1 H3 O5 Sn1\"\n_cell_length_a 4.41713532\n_cell_length_b 4.43574167\n_cell_length_c 5.27555646\n_cell_angle_alpha 92.43461318\n_cell_angle_beta 89.13916789\n_cell_angle_gamma 119.89439418000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.32733398 0.65773866 0.3929378399999999 1.0000\n Be Be2 1.0 0.66675465 0.33593894 0.5995403099999999 1.0000\n B B1 1.0 0.99693872 0.99648114 0.50149938 1.0000\n H H1 1.0 0.54272765 0.4654338599999999 0.99146298 1.0000\n H H2 1.0 0.92490004 0.46894629 0.99023968 1.0000\n H H3 1.0 0.43053186 0.86429714 0.01692037 1.0000\n O O1 1.0 0.6789514700000001 0.35580507 0.9138930499999999 1.0000\n O O2 1.0 0.30707805 0.99708989 0.5056651199999999 1.0000\n O O3 1.0 0.6880289200000002 0.6872719600000001 0.49935437 1.0000\n O O4 1.0 0.9968892600000001 0.30502192000000006 0.49959954 1.0000\n O O5 1.0 0.3114673800000001 0.63457613 0.08806735 1.0000\n Sn Sn1 1.0 0.77946117232 0.60299825138 0.6888360996599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fd4d0ff-baa1-4099-a85a-e4258c5b0806", "mp_id": "mp-1191389", "action_prompt": "Insert a Na atom in the line between atoms at indices 0 and 11, and the inserted atom must be 0.66 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4V4O16\n_chemical_formula_sum \"Pr4 V4 O16\"\n_cell_length_a 6.66898717\n_cell_length_b 6.9885765200000005\n_cell_length_c 7.220464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.19302093999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.39999036000000004 0.22222824000000002 0.65455875 1.0000\n Pr Pr2 1.0 0.8999903599999995 0.72222824 0.8454412499999999 1.0000\n Pr Pr3 1.0 0.6000096399999999 0.7777717600000001 0.34544125 1.0000\n Pr Pr4 1.0 0.10000964 0.27777176 0.15455875 1.0000\n V V1 1.0 0.8854229199999997 0.19956525 0.6645516 1.0000\n V V2 1.0 0.3854229199999999 0.69956525 0.8354483999999998 1.0000\n V V3 1.0 0.11457708 0.80043475 0.3354484 1.0000\n V V4 1.0 0.6145770799999999 0.30043475 0.1645516 1.0000\n O O1 1.0 0.07633973999999998 0.25224197 0.49625177 1.0000\n O O2 1.0 0.57633974 0.75224197 0.00374823 1.0000\n O O3 1.0 0.9236602599999998 0.74775803 0.50374823 1.0000\n O O4 1.0 0.42366025999999996 0.24775803000000005 0.9962517699999999 1.0000\n O O5 1.0 0.9998072899999999 0.11185226 0.84704255 1.0000\n O O6 1.0 0.49980729 0.6118522600000003 0.65295745 1.0000\n O O7 1.0 0.00019271000000009713 0.8881477400000003 0.15295745 1.0000\n O O8 1.0 0.50019271 0.38814774 0.34704255 1.0000\n O O9 1.0 0.67062211 0.01774015 0.60453435 1.0000\n O O10 1.0 0.17062211 0.51774015 0.8954656499999997 1.0000\n O O11 1.0 0.32937789 0.98225985 0.39546565 1.0000\n O O12 1.0 0.8293778899999998 0.48225985 0.10453435 1.0000\n O O13 1.0 0.77184092 0.38530258 0.71951579 1.0000\n O O14 1.0 0.27184092 0.8853025800000001 0.78048421 1.0000\n O O15 1.0 0.22815908 0.61469742 0.28048421 1.0000\n O O16 1.0 0.72815908 0.11469742 0.21951579 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4V4O16Na\n_chemical_formula_sum \"Pr4 V4 O16 Na1\"\n_cell_length_a 6.66898717\n_cell_length_b 6.9885765200000005\n_cell_length_c 7.220464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.19302093999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.39999036000000004 0.22222824000000002 0.65455875 1.0000\n Pr Pr2 1.0 0.8999903599999995 0.72222824 0.8454412499999999 1.0000\n Pr Pr3 1.0 0.6000096399999999 0.7777717600000001 0.34544125 1.0000\n Pr Pr4 1.0 0.10000964 0.27777176 0.15455875 1.0000\n V V1 1.0 0.8854229199999997 0.19956525 0.6645516 1.0000\n V V2 1.0 0.3854229199999999 0.69956525 0.8354483999999998 1.0000\n V V3 1.0 0.11457708 0.80043475 0.3354484 1.0000\n V V4 1.0 0.6145770799999999 0.30043475 0.1645516 1.0000\n O O1 1.0 0.07633973999999998 0.25224197 0.49625177 1.0000\n O O2 1.0 0.57633974 0.75224197 0.00374823 1.0000\n O O3 1.0 0.9236602599999998 0.74775803 0.50374823 1.0000\n O O4 1.0 0.42366025999999996 0.24775803000000005 0.9962517699999999 1.0000\n O O5 1.0 0.9998072899999999 0.11185226 0.84704255 1.0000\n O O6 1.0 0.49980729 0.6118522600000003 0.65295745 1.0000\n O O7 1.0 0.00019271000000009713 0.8881477400000003 0.15295745 1.0000\n O O8 1.0 0.50019271 0.38814774 0.34704255 1.0000\n O O9 1.0 0.67062211 0.01774015 0.60453435 1.0000\n O O10 1.0 0.17062211 0.51774015 0.8954656499999997 1.0000\n O O11 1.0 0.32937789 0.98225985 0.39546565 1.0000\n O O12 1.0 0.8293778899999998 0.48225985 0.10453435 1.0000\n O O13 1.0 0.77184092 0.38530258 0.71951579 1.0000\n O O14 1.0 0.27184092 0.8853025800000001 0.78048421 1.0000\n O O15 1.0 0.22815908 0.61469742 0.28048421 1.0000\n O O16 1.0 0.72815908 0.11469742 0.21951579 1.0000\n Na Na1 1.0 0.4062865534 0.22901916414000004 0.74544909332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38721f00-7468-4558-975f-b05ed69c4b76", "mp_id": "mp-1220625", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 3, and the inserted atom must be 2.57 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si7\n_chemical_formula_sum \"Nd4 Si7\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si7Sn\n_chemical_formula_sum \"Nd4 Si7 Sn1\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n Sn Sn1 1.0 0.0 0.5780000000000001 0.549004288 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d3eecad-70c6-4083-a680-e9449fead202", "mp_id": "mp-2452", "action_prompt": "Insert a W atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.51 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4O10\n_chemical_formula_sum \"P4 O10\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4O10W\n_chemical_formula_sum \"P4 O10 W1\"\n_cell_length_a 4.83501677\n_cell_length_b 4.83501534\n_cell_length_c 8.56186796\n_cell_angle_alpha 99.5390988\n_cell_angle_beta 99.53909892000001\n_cell_angle_gamma 114.39856376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.73900855 0.40216398 0.35027924 1.0000\n P P2 1.0 0.051884739999999985 0.38872730999999994 0.64971976 1.0000\n P P3 1.0 0.15216397999999987 0.98900855 0.8502802399999997 1.0000\n P P4 1.0 0.13872730999999988 0.30188473999999993 0.14972075999999993 1.0000\n O O1 1.0 0.9096957699999996 0.7411150499999998 0.38969974999999984 1.0000\n O O2 1.0 0.35141529999999976 0.5199970199999999 0.6103002499999997 1.0000\n O O3 1.0 0.49111504999999994 0.15969576999999996 0.88969975 1.0000\n O O4 1.0 0.26999702 0.6014153 0.11030024999999997 1.0000\n O O5 1.0 0.00016977999999999996 0.00016978 0.0 1.0000\n O O6 1.0 0.75016978 0.25016978 0.4999999999999999 1.0000\n O O7 1.0 0.8521368399999999 0.21629909 0.22660608 1.0000\n O O8 1.0 0.9896910199999999 0.62553076 0.77339392 1.0000\n O O9 1.0 0.96629909 0.10213683999999985 0.7266060799999997 1.0000\n O O10 1.0 0.37553076 0.23969102 0.27339392 1.0000\n W W1 1.0 0.9543331194999998 0.6766190161799999 0.6038010968599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28b8ea8b-55b7-4b59-ba71-3c139da01619", "mp_id": "mp-6564", "action_prompt": "Insert a Na atom in the line between atoms at indices 22 and 2, and the inserted atom must be 0.56 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Mg2Si4O14\n_chemical_formula_sum \"Sr4 Mg2 Si4 O14\"\n_cell_length_a 8.09718\n_cell_length_b 8.09718\n_cell_length_c 5.22654\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666144 0.166144 0.507879 1.0000\n Sr Sr2 1.0 0.833856 0.666144 0.492121 1.0000\n Sr Sr3 1.0 0.166144 0.333856 0.492121 1.0000\n Sr Sr4 1.0 0.333856 0.833856 0.507879 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Si Si1 1.0 0.861302 0.36130199999999985 0.943523 1.0000\n Si Si2 1.0 0.138698 0.638698 0.943523 1.0000\n Si Si3 1.0 0.638698 0.861302 0.056477 1.0000\n Si Si4 1.0 0.36130199999999985 0.138698 0.056477 1.0000\n O O1 1.0 0.689904 0.42045 0.8014960000000001 1.0000\n O O2 1.0 0.310096 0.57955 0.8014960000000001 1.0000\n O O3 1.0 0.42045 0.310096 0.198504 1.0000\n O O4 1.0 0.57955 0.689904 0.198504 1.0000\n O O5 1.0 0.92045 0.189904 0.8014960000000001 1.0000\n O O6 1.0 0.8100959999999997 0.92045 0.198504 1.0000\n O O7 1.0 0.189904 0.07955 0.198504 1.0000\n O O8 1.0 0.07955 0.8100959999999997 0.8014960000000001 1.0000\n O O9 1.0 0.859971 0.359971 0.253536 1.0000\n O O10 1.0 0.640029 0.859971 0.7464640000000001 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.164772 1.0000\n O O12 1.0 0.0 0.4999999999999999 0.8352280000000001 1.0000\n O O13 1.0 0.140029 0.640029 0.253536 1.0000\n O O14 1.0 0.359971 0.140029 0.7464640000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Mg2Si4O14Na\n_chemical_formula_sum \"Sr4 Mg2 Si4 O14 Na1\"\n_cell_length_a 8.09718\n_cell_length_b 8.09718\n_cell_length_c 5.22654\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.666144 0.166144 0.507879 1.0000\n Sr Sr2 1.0 0.833856 0.666144 0.492121 1.0000\n Sr Sr3 1.0 0.166144 0.333856 0.492121 1.0000\n Sr Sr4 1.0 0.333856 0.833856 0.507879 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Si Si1 1.0 0.861302 0.36130199999999985 0.943523 1.0000\n Si Si2 1.0 0.138698 0.638698 0.943523 1.0000\n Si Si3 1.0 0.638698 0.861302 0.056477 1.0000\n Si Si4 1.0 0.36130199999999985 0.138698 0.056477 1.0000\n O O1 1.0 0.689904 0.42045 0.8014960000000001 1.0000\n O O2 1.0 0.310096 0.57955 0.8014960000000001 1.0000\n O O3 1.0 0.42045 0.310096 0.198504 1.0000\n O O4 1.0 0.57955 0.689904 0.198504 1.0000\n O O5 1.0 0.92045 0.189904 0.8014960000000001 1.0000\n O O6 1.0 0.8100959999999997 0.92045 0.198504 1.0000\n O O7 1.0 0.189904 0.07955 0.198504 1.0000\n O O8 1.0 0.07955 0.8100959999999997 0.8014960000000001 1.0000\n O O9 1.0 0.859971 0.359971 0.253536 1.0000\n O O10 1.0 0.640029 0.859971 0.7464640000000001 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.164772 1.0000\n O O12 1.0 0.0 0.4999999999999999 0.8352280000000001 1.0000\n O O13 1.0 0.140029 0.640029 0.253536 1.0000\n O O14 1.0 0.359971 0.140029 0.7464640000000001 1.0000\n Na Na1 1.0 0.14527811499999999 0.5784882269999999 0.301491585 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "673e0fcb-6fe5-43da-b45f-0cfb1e10fb5a", "mp_id": "mp-19984", "action_prompt": "Insert a Nd atom in the line between atoms at indices 3 and 0, and the inserted atom must be 0.98 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4B16\n_chemical_formula_sum \"Tb4 B16\"\n_cell_length_a 8.521227\n_cell_length_b 8.521227\n_cell_length_c 4.201706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.139017 0.639017 0.0 1.0000\n Tb Tb2 1.0 0.639017 0.860983 0.0 1.0000\n Tb Tb3 1.0 0.360983 0.139017 0.0 1.0000\n Tb Tb4 1.0 0.860983 0.360983 0.0 1.0000\n B B1 1.0 0.3720359999999998 0.444142 0.0 1.0000\n B B2 1.0 0.6279639999999999 0.555858 0.0 1.0000\n B B3 1.0 0.555858 0.3720359999999998 0.0 1.0000\n B B4 1.0 0.444142 0.6279639999999999 0.0 1.0000\n B B5 1.0 0.0 0.0 0.307554 1.0000\n B B6 1.0 0.4999999999999999 0.4999999999999999 0.6924459999999998 1.0000\n B B7 1.0 0.0 0.0 0.6924459999999998 1.0000\n B B8 1.0 0.4999999999999999 0.4999999999999999 0.307554 1.0000\n B B9 1.0 0.564332 0.064332 0.4999999999999999 1.0000\n B B10 1.0 0.064332 0.435668 0.4999999999999999 1.0000\n B B11 1.0 0.935668 0.564332 0.4999999999999999 1.0000\n B B12 1.0 0.435668 0.935668 0.4999999999999999 1.0000\n B B13 1.0 0.05585799999999998 0.127964 0.0 1.0000\n B B14 1.0 0.127964 0.944142 0.0 1.0000\n B B15 1.0 0.872036 0.05585799999999998 0.0 1.0000\n B B16 1.0 0.944142 0.872036 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4B16Nd\n_chemical_formula_sum \"Tb4 B16 Nd1\"\n_cell_length_a 8.521227\n_cell_length_b 8.521227\n_cell_length_c 4.201706\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.139017 0.639017 0.0 1.0000\n Tb Tb2 1.0 0.639017 0.860983 0.0 1.0000\n Tb Tb3 1.0 0.360983 0.139017 0.0 1.0000\n Tb Tb4 1.0 0.860983 0.360983 0.0 1.0000\n B B1 1.0 0.3720359999999998 0.444142 0.0 1.0000\n B B2 1.0 0.6279639999999999 0.555858 0.0 1.0000\n B B3 1.0 0.555858 0.3720359999999998 0.0 1.0000\n B B4 1.0 0.444142 0.6279639999999999 0.0 1.0000\n B B5 1.0 0.0 0.0 0.307554 1.0000\n B B6 1.0 0.4999999999999999 0.4999999999999999 0.6924459999999998 1.0000\n B B7 1.0 0.0 0.0 0.6924459999999998 1.0000\n B B8 1.0 0.4999999999999999 0.4999999999999999 0.307554 1.0000\n B B9 1.0 0.564332 0.064332 0.4999999999999999 1.0000\n B B10 1.0 0.064332 0.435668 0.4999999999999999 1.0000\n B B11 1.0 0.935668 0.564332 0.4999999999999999 1.0000\n B B12 1.0 0.435668 0.935668 0.4999999999999999 1.0000\n B B13 1.0 0.05585799999999998 0.127964 0.0 1.0000\n B B14 1.0 0.127964 0.944142 0.0 1.0000\n B B15 1.0 0.872036 0.05585799999999998 0.0 1.0000\n B B16 1.0 0.944142 0.872036 0.0 1.0000\n Nd Nd1 1.0 0.754132032 0.402132032 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9be51c7-7f70-4f77-87d1-b8064e7f4946", "mp_id": "mp-2223123", "action_prompt": "Insert a Ac atom in the line between atoms at indices 6 and 4, and the inserted atom must be 0.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe2Mo3Se2S2\n_chemical_formula_sum \"Mg1 Te2 Mo3 Se2 S2\"\n_cell_length_a 3.342426\n_cell_length_b 3.34251085\n_cell_length_c 30.961906\n_cell_angle_alpha 89.99973867\n_cell_angle_beta 89.9999588\n_cell_angle_gamma 119.99879355000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.650433 0.222162 0.863649 1.0000\n Te Te1 1.0 0.6666509999999999 0.3333 0.517199 1.0000\n Te Te2 1.0 0.666643 0.333285 0.6394930000000003 1.0000\n Mo Mo1 1.0 0.333304 0.666607 0.11564000000000005 1.0000\n Mo Mo2 1.0 0.3333189999999999 0.666638 0.578397 1.0000\n Mo Mo3 1.0 0.6666799999999999 0.333362 0.34693 1.0000\n Se Se1 1.0 0.333352 0.666704 0.400694 1.0000\n Se Se2 1.0 0.333353 0.666706 0.293156 1.0000\n S S1 1.0 0.6666509999999999 0.333301 0.066721 1.0000\n S S2 1.0 0.6666509999999999 0.333301 0.16460400000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe2Mo3Se2S2Ac\n_chemical_formula_sum \"Mg1 Te2 Mo3 Se2 S2 Ac1\"\n_cell_length_a 3.342426\n_cell_length_b 3.34251085\n_cell_length_c 30.961906\n_cell_angle_alpha 89.99973867\n_cell_angle_beta 89.9999588\n_cell_angle_gamma 119.99879355000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.650433 0.222162 0.863649 1.0000\n Te Te1 1.0 0.6666509999999999 0.3333 0.517199 1.0000\n Te Te2 1.0 0.666643 0.333285 0.6394930000000003 1.0000\n Mo Mo1 1.0 0.333304 0.666607 0.11564000000000005 1.0000\n Mo Mo2 1.0 0.3333189999999999 0.666638 0.578397 1.0000\n Mo Mo3 1.0 0.6666799999999999 0.333362 0.34693 1.0000\n Se Se1 1.0 0.333352 0.666704 0.400694 1.0000\n Se Se2 1.0 0.333353 0.666706 0.293156 1.0000\n S S1 1.0 0.6666509999999999 0.333301 0.066721 1.0000\n S S2 1.0 0.6666509999999999 0.333301 0.16460400000000008 1.0000\n Ac Ac1 1.0 0.333348172 0.666696344 0.42130754800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "424e6d43-50b3-4fa0-b8de-5d1a66f00e81", "mp_id": "mp-1202068", "action_prompt": "Insert a Ge atom in the line between atoms at indices 4 and 0, and the inserted atom must be 1.47 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16\"\n_cell_length_a 9.834666\n_cell_length_b 8.60705372\n_cell_length_c 15.214518379999998\n_cell_angle_alpha 57.278849029999996\n_cell_angle_beta 71.14343923\n_cell_angle_gamma 55.1580721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C1 1.0 0.6331789999999999 0.35789499999999996 0.58209 1.0000\n C C2 1.0 0.573164 0.14210499999999995 0.91791 1.0000\n C C3 1.0 0.3668209999999999 0.6421050000000004 0.41791 1.0000\n C C4 1.0 0.426836 0.857895 0.08209 1.0000\n C C5 1.0 0.024274999999999998 0.34823100000000007 0.286039 1.0000\n C C6 1.0 0.658544 0.15176900000000002 0.21396099999999998 1.0000\n C C7 1.0 0.9757249999999994 0.6517690000000006 0.713961 1.0000\n C C8 1.0 0.34145599999999976 0.8482310000000005 0.786039 1.0000\n S S1 1.0 0.6426419999999999 0.270378 0.49328700000000003 1.0000\n S S2 1.0 0.406307 0.22962200000000008 0.006713000000000001 1.0000\n S S3 1.0 0.357358 0.729622 0.506713 1.0000\n S S4 1.0 0.593693 0.770378 0.993287 1.0000\n S S5 1.0 0.05141899999999981 0.9113260000000006 0.366315 1.0000\n S S6 1.0 0.32905999999999996 0.588674 0.133685 1.0000\n S S7 1.0 0.9485809999999999 0.08867400000000003 0.633685 1.0000\n S S8 1.0 0.6709400000000002 0.41132600000000014 0.866315 1.0000\n I I1 1.0 0.799185 0.7341389999999999 0.39080600000000004 1.0000\n I I2 1.0 0.9241300000000001 0.7658610000000002 0.109194 1.0000\n I I3 1.0 0.20081500000000002 0.26586100000000007 0.609194 1.0000\n I I4 1.0 0.07587000000000006 0.23413899999999996 0.890806 1.0000\n N N1 1.0 0.7592690000000001 0.2446339999999999 0.64531 1.0000\n N N2 1.0 0.6492129999999998 0.255366 0.85469 1.0000\n N N3 1.0 0.24073099999999995 0.755366 0.35469 1.0000\n N N4 1.0 0.35078699999999985 0.7446340000000004 0.14531 1.0000\n N N5 1.0 0.5096639999999999 0.5340530000000003 0.585909 1.0000\n N N6 1.0 0.629626 0.9659470000000001 0.914091 1.0000\n N N7 1.0 0.49033599999999994 0.465947 0.414091 1.0000\n N N8 1.0 0.370374 0.034052999999999986 0.08590900000000001 1.0000\n N N9 1.0 0.050488 0.23254100000000008 0.37845599999999996 1.0000\n N N10 1.0 0.6614839999999997 0.26745900000000017 0.121544 1.0000\n N N11 1.0 0.949512 0.7674590000000001 0.621544 1.0000\n N N12 1.0 0.3385160000000001 0.7325409999999999 0.878456 1.0000\n N N13 1.0 0.020797000000000055 0.44107499999999994 0.18726 1.0000\n N N14 1.0 0.649132 0.058925000000000075 0.31273999999999996 1.0000\n N N15 1.0 0.9792029999999999 0.558925 0.81274 1.0000\n N N16 1.0 0.35086799999999985 0.941075 0.68726 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2C8S8I4N16Ge\n_chemical_formula_sum \"Pd2 C8 S8 I4 N16 Ge1\"\n_cell_length_a 9.834666\n_cell_length_b 8.60705372\n_cell_length_c 15.214518379999998\n_cell_angle_alpha 57.278849029999996\n_cell_angle_beta 71.14343923\n_cell_angle_gamma 55.1580721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Pd Pd2 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C1 1.0 0.6331789999999999 0.35789499999999996 0.58209 1.0000\n C C2 1.0 0.573164 0.14210499999999995 0.91791 1.0000\n C C3 1.0 0.3668209999999999 0.6421050000000004 0.41791 1.0000\n C C4 1.0 0.426836 0.857895 0.08209 1.0000\n C C5 1.0 0.024274999999999998 0.34823100000000007 0.286039 1.0000\n C C6 1.0 0.658544 0.15176900000000002 0.21396099999999998 1.0000\n C C7 1.0 0.9757249999999994 0.6517690000000006 0.713961 1.0000\n C C8 1.0 0.34145599999999976 0.8482310000000005 0.786039 1.0000\n S S1 1.0 0.6426419999999999 0.270378 0.49328700000000003 1.0000\n S S2 1.0 0.406307 0.22962200000000008 0.006713000000000001 1.0000\n S S3 1.0 0.357358 0.729622 0.506713 1.0000\n S S4 1.0 0.593693 0.770378 0.993287 1.0000\n S S5 1.0 0.05141899999999981 0.9113260000000006 0.366315 1.0000\n S S6 1.0 0.32905999999999996 0.588674 0.133685 1.0000\n S S7 1.0 0.9485809999999999 0.08867400000000003 0.633685 1.0000\n S S8 1.0 0.6709400000000002 0.41132600000000014 0.866315 1.0000\n I I1 1.0 0.799185 0.7341389999999999 0.39080600000000004 1.0000\n I I2 1.0 0.9241300000000001 0.7658610000000002 0.109194 1.0000\n I I3 1.0 0.20081500000000002 0.26586100000000007 0.609194 1.0000\n I I4 1.0 0.07587000000000006 0.23413899999999996 0.890806 1.0000\n N N1 1.0 0.7592690000000001 0.2446339999999999 0.64531 1.0000\n N N2 1.0 0.6492129999999998 0.255366 0.85469 1.0000\n N N3 1.0 0.24073099999999995 0.755366 0.35469 1.0000\n N N4 1.0 0.35078699999999985 0.7446340000000004 0.14531 1.0000\n N N5 1.0 0.5096639999999999 0.5340530000000003 0.585909 1.0000\n N N6 1.0 0.629626 0.9659470000000001 0.914091 1.0000\n N N7 1.0 0.49033599999999994 0.465947 0.414091 1.0000\n N N8 1.0 0.370374 0.034052999999999986 0.08590900000000001 1.0000\n N N9 1.0 0.050488 0.23254100000000008 0.37845599999999996 1.0000\n N N10 1.0 0.6614839999999997 0.26745900000000017 0.121544 1.0000\n N N11 1.0 0.949512 0.7674590000000001 0.621544 1.0000\n N N12 1.0 0.3385160000000001 0.7325409999999999 0.878456 1.0000\n N N13 1.0 0.020797000000000055 0.44107499999999994 0.18726 1.0000\n N N14 1.0 0.649132 0.058925000000000075 0.31273999999999996 1.0000\n N N15 1.0 0.9792029999999999 0.558925 0.81274 1.0000\n N N16 1.0 0.35086799999999985 0.941075 0.68726 1.0000\n Ge Ge1 1.0 0.29565772599999995 0.5175366300000003 0.43383545999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4725712f-e833-42c0-8a83-a175620492d9", "mp_id": "mp-1189241", "action_prompt": "Insert a Co atom in the line between atoms at indices 4 and 14, and the inserted atom must be 1.24 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4As8Au4\n_chemical_formula_sum \"Gd4 As8 Au4\"\n_cell_length_a 4.04655659\n_cell_length_b 4.04655659\n_cell_length_c 20.504219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.1389069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.262793 0.262793 0.382769 1.0000\n Gd Gd2 1.0 0.737207 0.737207 0.617231 1.0000\n Gd Gd3 1.0 0.762793 0.7627930000000004 0.117231 1.0000\n Gd Gd4 1.0 0.237207 0.237207 0.8827690000000001 1.0000\n As As1 1.0 0.763032 0.763032 0.345321 1.0000\n As As2 1.0 0.23696799999999993 0.236968 0.654679 1.0000\n As As3 1.0 0.263032 0.263032 0.154679 1.0000\n As As4 1.0 0.7369679999999997 0.736968 0.8453209999999999 1.0000\n As As5 1.0 0.227251 0.7727490000000004 0.4999999999999999 1.0000\n As As6 1.0 0.27274899999999985 0.727251 0.0 1.0000\n As As7 1.0 0.772749 0.227251 0.4999999999999999 1.0000\n As As8 1.0 0.727251 0.272749 0.0 1.0000\n Au Au1 1.0 0.2659 0.7659 0.25 1.0000\n Au Au2 1.0 0.2341 0.7341 0.75 1.0000\n Au Au3 1.0 0.7341 0.23410000000000009 0.75 1.0000\n Au Au4 1.0 0.7658999999999997 0.2659 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4As8Au4Co\n_chemical_formula_sum \"Gd4 As8 Au4 Co1\"\n_cell_length_a 4.04655659\n_cell_length_b 4.04655659\n_cell_length_c 20.504219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.1389069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.262793 0.262793 0.382769 1.0000\n Gd Gd2 1.0 0.737207 0.737207 0.617231 1.0000\n Gd Gd3 1.0 0.762793 0.7627930000000004 0.117231 1.0000\n Gd Gd4 1.0 0.237207 0.237207 0.8827690000000001 1.0000\n As As1 1.0 0.763032 0.763032 0.345321 1.0000\n As As2 1.0 0.23696799999999993 0.236968 0.654679 1.0000\n As As3 1.0 0.263032 0.263032 0.154679 1.0000\n As As4 1.0 0.7369679999999997 0.736968 0.8453209999999999 1.0000\n As As5 1.0 0.227251 0.7727490000000004 0.4999999999999999 1.0000\n As As6 1.0 0.27274899999999985 0.727251 0.0 1.0000\n As As7 1.0 0.772749 0.227251 0.4999999999999999 1.0000\n As As8 1.0 0.727251 0.272749 0.0 1.0000\n Au Au1 1.0 0.2659 0.7659 0.25 1.0000\n Au Au2 1.0 0.2341 0.7341 0.75 1.0000\n Au Au3 1.0 0.7341 0.23410000000000009 0.75 1.0000\n Au Au4 1.0 0.7658999999999997 0.2659 0.25 1.0000\n Co Co1 1.0 0.7588368600000001 0.68633686 0.403999455 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8eb0d70-d5f6-4eca-8200-c9675d6a4c67", "mp_id": "mp-559738", "action_prompt": "Insert a Ds atom in the line between atoms at indices 22 and 1, and the inserted atom must be 11.15 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40\n_chemical_formula_sum \"Sb8 S8 N8 Cl40\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8S8N8Cl40Ds\n_chemical_formula_sum \"Sb8 S8 N8 Cl40 Ds1\"\n_cell_length_a 13.73769578\n_cell_length_b 13.73769578\n_cell_length_c 13.73769578\n_cell_angle_alpha 111.41202979\n_cell_angle_beta 111.41202979\n_cell_angle_gamma 105.65566722000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.9149690000000003 0.6250000000000001 0.789969 1.0000\n Sb Sb2 1.0 0.3950260000000001 0.12500000000000003 0.7700260000000002 1.0000\n Sb Sb3 1.0 0.37500000000000006 0.604974 0.729974 1.0000\n Sb Sb4 1.0 0.8750000000000002 0.645026 0.27002600000000004 1.0000\n Sb Sb5 1.0 0.8350310000000003 0.125 0.21003100000000002 1.0000\n Sb Sb6 1.0 0.354974 0.6250000000000001 0.229974 1.0000\n Sb Sb7 1.0 0.37500000000000006 0.16496900000000003 0.28996900000000003 1.0000\n Sb Sb8 1.0 0.8750000000000001 0.08503100000000009 0.710031 1.0000\n S S1 1.0 0.9370170000000001 0.8497270000000001 0.5681190000000002 1.0000\n S S2 1.0 0.150273 0.718392 0.08728900000000002 1.0000\n S S3 1.0 0.11889700000000002 0.531608 0.931881 1.0000\n S S4 1.0 0.812983 0.881103 0.41271100000000005 1.0000\n S S5 1.0 0.631103 0.06298300000000005 0.9127110000000002 1.0000\n S S6 1.0 0.281608 0.3688969999999999 0.431881 1.0000\n S S7 1.0 0.46839200000000014 0.40027300000000005 0.587289 1.0000\n S S8 1.0 0.5997270000000003 0.187017 0.068119 1.0000\n N N1 1.0 0.6871260000000002 0.125 0.062126 1.0000\n N N2 1.0 0.06287400000000003 0.6250000000000001 0.9378740000000001 1.0000\n N N3 1.0 0.8750000000000001 0.793772 0.418772 1.0000\n N N4 1.0 0.37500000000000006 0.31287400000000004 0.437874 1.0000\n N N5 1.0 0.543772 0.125 0.918772 1.0000\n N N6 1.0 0.37500000000000006 0.456228 0.581228 1.0000\n N N7 1.0 0.20622800000000005 0.6250000000000001 0.081228 1.0000\n N N8 1.0 0.8750000000000002 0.937126 0.562126 1.0000\n Cl Cl1 1.0 0.9765380000000002 0.63024 0.44297400000000003 1.0000\n Cl Cl2 1.0 0.24294700000000005 0.125 0.617947 1.0000\n Cl Cl3 1.0 0.18726700000000007 0.533565 0.557026 1.0000\n Cl Cl4 1.0 0.26770700000000003 0.941675 0.731629 1.0000\n Cl Cl5 1.0 0.968405 0.2849 0.219029 1.0000\n Cl Cl6 1.0 0.28607800000000017 0.460046 0.768371 1.0000\n Cl Cl7 1.0 0.46643500000000016 0.023461999999999976 0.653702 1.0000\n Cl Cl8 1.0 0.250624 0.03159499999999999 0.316494 1.0000\n Cl Cl9 1.0 0.7815950000000002 0.500624 0.816494 1.0000\n Cl Cl10 1.0 0.00874599999999999 0.040583000000000015 0.833765 1.0000\n Cl Cl11 1.0 0.762504 0.6250000000000001 0.637504 1.0000\n Cl Cl12 1.0 0.6916750000000004 0.517707 0.231629 1.0000\n Cl Cl13 1.0 0.21004600000000007 0.5360780000000002 0.268371 1.0000\n Cl Cl14 1.0 0.37500000000000006 0.757053 0.882053 1.0000\n Cl Cl15 1.0 0.8750000000000002 0.23749599999999998 0.8624960000000002 1.0000\n Cl Cl16 1.0 0.8250190000000001 0.991254 0.031837 1.0000\n Cl Cl17 1.0 0.507053 0.6250000000000001 0.382053 1.0000\n Cl Cl18 1.0 0.684129 0.9651000000000001 0.18350600000000003 1.0000\n Cl Cl19 1.0 0.7412540000000001 0.07501899999999996 0.531837 1.0000\n Cl Cl20 1.0 0.790583 0.25874600000000003 0.333765 1.0000\n Cl Cl21 1.0 0.36976000000000003 0.8127330000000001 0.346298 1.0000\n Cl Cl22 1.0 0.4822930000000001 0.713922 0.173968 1.0000\n Cl Cl23 1.0 0.058325 0.7899539999999999 0.32603200000000004 1.0000\n Cl Cl24 1.0 0.7734620000000002 0.716435 0.153702 1.0000\n Cl Cl25 1.0 0.46392200000000017 0.732293 0.673968 1.0000\n Cl Cl26 1.0 0.49937600000000004 0.315871 0.280971 1.0000\n Cl Cl27 1.0 0.9249810000000004 0.45681800000000006 0.6662350000000001 1.0000\n Cl Cl28 1.0 0.03489999999999997 0.21840499999999988 0.719029 1.0000\n Cl Cl29 1.0 0.7151 0.934129 0.683506 1.0000\n Cl Cl30 1.0 0.37500000000000006 0.012504 0.137504 1.0000\n Cl Cl31 1.0 0.5399540000000004 0.30832500000000007 0.8260320000000002 1.0000\n Cl Cl32 1.0 0.06587100000000001 0.749376 0.780971 1.0000\n Cl Cl33 1.0 0.3802400000000002 0.22653800000000013 0.9429740000000001 1.0000\n Cl Cl34 1.0 0.543182 0.20941700000000002 0.4681630000000001 1.0000\n Cl Cl35 1.0 0.8750000000000002 0.49294699999999997 0.117947 1.0000\n Cl Cl36 1.0 0.206818 0.174981 0.166235 1.0000\n Cl Cl37 1.0 0.9874960000000006 0.125 0.362496 1.0000\n Cl Cl38 1.0 0.9594170000000003 0.7931820000000003 0.9681630000000002 1.0000\n Cl Cl39 1.0 0.283565 0.437267 0.057026 1.0000\n Cl Cl40 1.0 0.5627330000000001 0.61976 0.846298 1.0000\n Ds Ds1 1.0 0.36198635 0.2125000000000001 0.6494863500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5558ab92-bda4-4d88-94b6-4701dc5e4760", "mp_id": "mp-1247837", "action_prompt": "Insert a Ra atom in the line between atoms at indices 40 and 3, and the inserted atom must be 5.09 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al16Zn8S32\n_chemical_formula_sum \"Al16 Zn8 S32\"\n_cell_length_a 6.159869\n_cell_length_b 7.399954\n_cell_length_c 26.387573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37599099999999996 0.251393 0.289707 1.0000\n Al Al2 1.0 0.376159 0.24933199999999997 0.7898919999999999 1.0000\n Al Al3 1.0 0.37599099999999996 0.748607 0.289707 1.0000\n Al Al4 1.0 0.376159 0.7506679999999998 0.7898919999999999 1.0000\n Al Al5 1.0 0.37624399999999997 0.248708 0.039902 1.0000\n Al Al6 1.0 0.375903 0.249129 0.539712 1.0000\n Al Al7 1.0 0.37624399999999997 0.751292 0.039902 1.0000\n Al Al8 1.0 0.375903 0.750871 0.539712 1.0000\n Al Al9 1.0 0.876159 0.250668 0.460108 1.0000\n Al Al10 1.0 0.8762439999999998 0.251292 0.210098 1.0000\n Al Al11 1.0 0.876159 0.749332 0.460108 1.0000\n Al Al12 1.0 0.8762439999999998 0.748708 0.210098 1.0000\n Al Al13 1.0 0.8759909999999999 0.248607 0.960293 1.0000\n Al Al14 1.0 0.8759029999999999 0.250871 0.710288 1.0000\n Al Al15 1.0 0.8759909999999999 0.751393 0.960293 1.0000\n Al Al16 1.0 0.8759029999999999 0.749129 0.710288 1.0000\n Zn Zn1 1.0 0.374114 0.49999999999999994 0.16796699999999998 1.0000\n Zn Zn2 1.0 0.374644 0.0 0.667945 1.0000\n Zn Zn3 1.0 0.3752739999999999 0.0 0.417489 1.0000\n Zn Zn4 1.0 0.373519 0.0 0.9183439999999999 1.0000\n Zn Zn5 1.0 0.8746439999999999 0.49999999999999994 0.582055 1.0000\n Zn Zn6 1.0 0.874114 0.0 0.082033 1.0000\n Zn Zn7 1.0 0.8735189999999999 0.49999999999999994 0.331656 1.0000\n Zn Zn8 1.0 0.8752739999999998 0.49999999999999994 0.832511 1.0000\n S S1 1.0 0.005533999999999999 0.260087 0.040718 1.0000\n S S2 1.0 0.9983909999999999 0.0 0.167838 1.0000\n S S3 1.0 0.005533999999999999 0.739913 0.040718 1.0000\n S S4 1.0 0.005350999999999999 0.239697 0.290551 1.0000\n S S5 1.0 0.9891359999999999 0.49999999999999994 0.166238 1.0000\n S S6 1.0 0.005416999999999999 0.241639 0.540453 1.0000\n S S7 1.0 0.005350999999999999 0.760303 0.290551 1.0000\n S S8 1.0 0.990509 0.0 0.667629 1.0000\n S S9 1.0 0.99709 0.49999999999999994 0.667286 1.0000\n S S10 1.0 0.005416999999999999 0.758361 0.540453 1.0000\n S S11 1.0 0.005597 0.242012 0.7906 1.0000\n S S12 1.0 0.005597 0.757988 0.7906 1.0000\n S S13 1.0 0.505597 0.257988 0.4594 1.0000\n S S14 1.0 0.505351 0.260303 0.959449 1.0000\n S S15 1.0 0.505534 0.239913 0.209282 1.0000\n S S16 1.0 0.505417 0.258361 0.709547 1.0000\n S S17 1.0 0.505597 0.742012 0.4594 1.0000\n S S18 1.0 0.505351 0.739697 0.959449 1.0000\n S S19 1.0 0.505417 0.7416389999999999 0.709547 1.0000\n S S20 1.0 0.505534 0.760087 0.209282 1.0000\n S S21 1.0 0.489136 0.0 0.083762 1.0000\n S S22 1.0 0.498391 0.49999999999999994 0.082162 1.0000\n S S23 1.0 0.4970899999999999 0.0 0.582714 1.0000\n S S24 1.0 0.490509 0.49999999999999994 0.582371 1.0000\n S S25 1.0 0.497012 0.0 0.8328829999999999 1.0000\n S S26 1.0 0.49089499999999997 0.49999999999999994 0.832665 1.0000\n S S27 1.0 0.498345 0.0 0.331884 1.0000\n S S28 1.0 0.48868299999999987 0.49999999999999994 0.333604 1.0000\n S S29 1.0 0.9908949999999999 0.0 0.41733499999999996 1.0000\n S S30 1.0 0.997012 0.49999999999999994 0.417117 1.0000\n S S31 1.0 0.9983449999999999 0.49999999999999994 0.918116 1.0000\n S S32 1.0 0.9886829999999998 0.0 0.916396 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al16Zn8S32Ra\n_chemical_formula_sum \"Al16 Zn8 S32 Ra1\"\n_cell_length_a 6.159869\n_cell_length_b 7.399954\n_cell_length_c 26.387573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.37599099999999996 0.251393 0.289707 1.0000\n Al Al2 1.0 0.376159 0.24933199999999997 0.7898919999999999 1.0000\n Al Al3 1.0 0.37599099999999996 0.748607 0.289707 1.0000\n Al Al4 1.0 0.376159 0.7506679999999998 0.7898919999999999 1.0000\n Al Al5 1.0 0.37624399999999997 0.248708 0.039902 1.0000\n Al Al6 1.0 0.375903 0.249129 0.539712 1.0000\n Al Al7 1.0 0.37624399999999997 0.751292 0.039902 1.0000\n Al Al8 1.0 0.375903 0.750871 0.539712 1.0000\n Al Al9 1.0 0.876159 0.250668 0.460108 1.0000\n Al Al10 1.0 0.8762439999999998 0.251292 0.210098 1.0000\n Al Al11 1.0 0.876159 0.749332 0.460108 1.0000\n Al Al12 1.0 0.8762439999999998 0.748708 0.210098 1.0000\n Al Al13 1.0 0.8759909999999999 0.248607 0.960293 1.0000\n Al Al14 1.0 0.8759029999999999 0.250871 0.710288 1.0000\n Al Al15 1.0 0.8759909999999999 0.751393 0.960293 1.0000\n Al Al16 1.0 0.8759029999999999 0.749129 0.710288 1.0000\n Zn Zn1 1.0 0.374114 0.49999999999999994 0.16796699999999998 1.0000\n Zn Zn2 1.0 0.374644 0.0 0.667945 1.0000\n Zn Zn3 1.0 0.3752739999999999 0.0 0.417489 1.0000\n Zn Zn4 1.0 0.373519 0.0 0.9183439999999999 1.0000\n Zn Zn5 1.0 0.8746439999999999 0.49999999999999994 0.582055 1.0000\n Zn Zn6 1.0 0.874114 0.0 0.082033 1.0000\n Zn Zn7 1.0 0.8735189999999999 0.49999999999999994 0.331656 1.0000\n Zn Zn8 1.0 0.8752739999999998 0.49999999999999994 0.832511 1.0000\n S S1 1.0 0.005533999999999999 0.260087 0.040718 1.0000\n S S2 1.0 0.9983909999999999 0.0 0.167838 1.0000\n S S3 1.0 0.005533999999999999 0.739913 0.040718 1.0000\n S S4 1.0 0.005350999999999999 0.239697 0.290551 1.0000\n S S5 1.0 0.9891359999999999 0.49999999999999994 0.166238 1.0000\n S S6 1.0 0.005416999999999999 0.241639 0.540453 1.0000\n S S7 1.0 0.005350999999999999 0.760303 0.290551 1.0000\n S S8 1.0 0.990509 0.0 0.667629 1.0000\n S S9 1.0 0.99709 0.49999999999999994 0.667286 1.0000\n S S10 1.0 0.005416999999999999 0.758361 0.540453 1.0000\n S S11 1.0 0.005597 0.242012 0.7906 1.0000\n S S12 1.0 0.005597 0.757988 0.7906 1.0000\n S S13 1.0 0.505597 0.257988 0.4594 1.0000\n S S14 1.0 0.505351 0.260303 0.959449 1.0000\n S S15 1.0 0.505534 0.239913 0.209282 1.0000\n S S16 1.0 0.505417 0.258361 0.709547 1.0000\n S S17 1.0 0.505597 0.742012 0.4594 1.0000\n S S18 1.0 0.505351 0.739697 0.959449 1.0000\n S S19 1.0 0.505417 0.7416389999999999 0.709547 1.0000\n S S20 1.0 0.505534 0.760087 0.209282 1.0000\n S S21 1.0 0.489136 0.0 0.083762 1.0000\n S S22 1.0 0.498391 0.49999999999999994 0.082162 1.0000\n S S23 1.0 0.4970899999999999 0.0 0.582714 1.0000\n S S24 1.0 0.490509 0.49999999999999994 0.582371 1.0000\n S S25 1.0 0.497012 0.0 0.8328829999999999 1.0000\n S S26 1.0 0.49089499999999997 0.49999999999999994 0.832665 1.0000\n S S27 1.0 0.498345 0.0 0.331884 1.0000\n S S28 1.0 0.48868299999999987 0.49999999999999994 0.333604 1.0000\n S S29 1.0 0.9908949999999999 0.0 0.41733499999999996 1.0000\n S S30 1.0 0.997012 0.49999999999999994 0.417117 1.0000\n S S31 1.0 0.9983449999999999 0.49999999999999994 0.918116 1.0000\n S S32 1.0 0.9886829999999998 0.0 0.916396 1.0000\n Ra Ra1 1.0 0.43039352200000003 0.7470411359999999 0.651415852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bd72856-0755-4011-8a5e-fb810a0939a3", "mp_id": "mp-1217186", "action_prompt": "Insert a Pt atom in the line between atoms at indices 16 and 17, and the inserted atom must be 5.37 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3Sn5S12\n_chemical_formula_sum \"Ti3 Sn5 S12\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3Sn5S12Pt\n_chemical_formula_sum \"Ti3 Sn5 S12 Pt1\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n Pt Pt1 1.0 0.4999999999999998 0.9106619622400001 0.85271218272 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d6e9644-c980-4daf-b1d3-199e6b9ed2e5", "mp_id": "mp-561216", "action_prompt": "Insert a Ac atom in the line between atoms at indices 0 and 19, and the inserted atom must be 1.14 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu8Ge8O24\n_chemical_formula_sum \"Cu8 Ge8 O24\"\n_cell_length_a 7.73822104\n_cell_length_b 7.73822104\n_cell_length_c 8.71447\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.64867754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.24781400000000017 0.752186 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.747814 0.252186 0.0 1.0000\n Cu Cu4 1.0 0.0 0.0 0.0 1.0000\n Cu Cu5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu6 1.0 0.752186 0.247814 0.4999999999999999 1.0000\n Cu Cu7 1.0 0.2521860000000001 0.7478140000000002 0.0 1.0000\n Cu Cu8 1.0 0.5000000000000002 0.49999999999999994 0.0 1.0000\n Ge Ge1 1.0 0.671291 0.921443 0.250522 1.0000\n Ge Ge2 1.0 0.328709 0.078557 0.749478 1.0000\n Ge Ge3 1.0 0.4214430000000002 0.171291 0.249478 1.0000\n Ge Ge4 1.0 0.578557 0.828709 0.750522 1.0000\n Ge Ge5 1.0 0.828709 0.578557 0.750522 1.0000\n Ge Ge6 1.0 0.921443 0.671291 0.250522 1.0000\n Ge Ge7 1.0 0.171291 0.421443 0.249478 1.0000\n Ge Ge8 1.0 0.07855700000000004 0.328709 0.749478 1.0000\n O O1 1.0 0.731709 0.483225 0.9217390000000001 1.0000\n O O2 1.0 0.195191 0.195191 0.251604 1.0000\n O O3 1.0 0.02760400000000004 0.775731 0.086892 1.0000\n O O4 1.0 0.444741 0.944741 0.25 1.0000\n O O5 1.0 0.22426900000000002 0.972396 0.913108 1.0000\n O O6 1.0 0.804809 0.804809 0.748396 1.0000\n O O7 1.0 0.30480900000000016 0.304809 0.751604 1.0000\n O O8 1.0 0.9723960000000004 0.224269 0.913108 1.0000\n O O9 1.0 0.695191 0.695191 0.24839600000000003 1.0000\n O O10 1.0 0.268291 0.516775 0.078261 1.0000\n O O11 1.0 0.483225 0.731709 0.9217390000000001 1.0000\n O O12 1.0 0.275731 0.527604 0.413108 1.0000\n O O13 1.0 0.5167750000000002 0.268291 0.078261 1.0000\n O O14 1.0 0.768291 0.016775 0.421739 1.0000\n O O15 1.0 0.016774999999999995 0.768291 0.421739 1.0000\n O O16 1.0 0.9447410000000002 0.444741 0.25 1.0000\n O O17 1.0 0.7757310000000003 0.027604 0.086892 1.0000\n O O18 1.0 0.23170900000000003 0.9832250000000001 0.578261 1.0000\n O O19 1.0 0.9832250000000003 0.23170900000000008 0.578261 1.0000\n O O20 1.0 0.055259000000000044 0.555259 0.75 1.0000\n O O21 1.0 0.5276040000000003 0.275731 0.413108 1.0000\n O O22 1.0 0.47239600000000004 0.724269 0.586892 1.0000\n O O23 1.0 0.555259 0.055259 0.75 1.0000\n O O24 1.0 0.7242690000000004 0.472396 0.586892 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu8Ge8O24Ac\n_chemical_formula_sum \"Cu8 Ge8 O24 Ac1\"\n_cell_length_a 7.73822104\n_cell_length_b 7.73822104\n_cell_length_c 8.71447\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.64867754\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.24781400000000017 0.752186 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.747814 0.252186 0.0 1.0000\n Cu Cu4 1.0 0.0 0.0 0.0 1.0000\n Cu Cu5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu6 1.0 0.752186 0.247814 0.4999999999999999 1.0000\n Cu Cu7 1.0 0.2521860000000001 0.7478140000000002 0.0 1.0000\n Cu Cu8 1.0 0.5000000000000002 0.49999999999999994 0.0 1.0000\n Ge Ge1 1.0 0.671291 0.921443 0.250522 1.0000\n Ge Ge2 1.0 0.328709 0.078557 0.749478 1.0000\n Ge Ge3 1.0 0.4214430000000002 0.171291 0.249478 1.0000\n Ge Ge4 1.0 0.578557 0.828709 0.750522 1.0000\n Ge Ge5 1.0 0.828709 0.578557 0.750522 1.0000\n Ge Ge6 1.0 0.921443 0.671291 0.250522 1.0000\n Ge Ge7 1.0 0.171291 0.421443 0.249478 1.0000\n Ge Ge8 1.0 0.07855700000000004 0.328709 0.749478 1.0000\n O O1 1.0 0.731709 0.483225 0.9217390000000001 1.0000\n O O2 1.0 0.195191 0.195191 0.251604 1.0000\n O O3 1.0 0.02760400000000004 0.775731 0.086892 1.0000\n O O4 1.0 0.444741 0.944741 0.25 1.0000\n O O5 1.0 0.22426900000000002 0.972396 0.913108 1.0000\n O O6 1.0 0.804809 0.804809 0.748396 1.0000\n O O7 1.0 0.30480900000000016 0.304809 0.751604 1.0000\n O O8 1.0 0.9723960000000004 0.224269 0.913108 1.0000\n O O9 1.0 0.695191 0.695191 0.24839600000000003 1.0000\n O O10 1.0 0.268291 0.516775 0.078261 1.0000\n O O11 1.0 0.483225 0.731709 0.9217390000000001 1.0000\n O O12 1.0 0.275731 0.527604 0.413108 1.0000\n O O13 1.0 0.5167750000000002 0.268291 0.078261 1.0000\n O O14 1.0 0.768291 0.016775 0.421739 1.0000\n O O15 1.0 0.016774999999999995 0.768291 0.421739 1.0000\n O O16 1.0 0.9447410000000002 0.444741 0.25 1.0000\n O O17 1.0 0.7757310000000003 0.027604 0.086892 1.0000\n O O18 1.0 0.23170900000000003 0.9832250000000001 0.578261 1.0000\n O O19 1.0 0.9832250000000003 0.23170900000000008 0.578261 1.0000\n O O20 1.0 0.055259000000000044 0.555259 0.75 1.0000\n O O21 1.0 0.5276040000000003 0.275731 0.413108 1.0000\n O O22 1.0 0.47239600000000004 0.724269 0.586892 1.0000\n O O23 1.0 0.555259 0.055259 0.75 1.0000\n O O24 1.0 0.7242690000000004 0.472396 0.586892 1.0000\n Ac Ac1 1.0 0.3252063110000001 0.827860115 0.40174999999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8bd35361-5377-42d1-84f8-d89831c66c00", "mp_id": "mp-1029153", "action_prompt": "Insert a Dy atom in the line between atoms at indices 5 and 11, and the inserted atom must be 0.75 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2\"\n_cell_length_a 3.34167077\n_cell_length_b 3.34167077\n_cell_length_c 38.037908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.044049 1.0000\n Te Te2 1.0 0.333333 0.666667 0.143766 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093889 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281795 1.0000\n W W1 1.0 0.0 0.0 0.469651 1.0000\n W W2 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.32563 1.0000\n Se Se2 1.0 0.333333 0.666667 0.425667 1.0000\n Se Se3 1.0 0.333333 0.666667 0.513706 1.0000\n Se Se4 1.0 0.0 0.0 0.237998 1.0000\n S S1 1.0 0.0 0.0 0.697599 1.0000\n S S2 1.0 0.0 0.0 0.617464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2Dy\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2 Dy1\"\n_cell_length_a 3.34167077\n_cell_length_b 3.34167077\n_cell_length_c 38.037908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.044049 1.0000\n Te Te2 1.0 0.333333 0.666667 0.143766 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093889 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281795 1.0000\n W W1 1.0 0.0 0.0 0.469651 1.0000\n W W2 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.32563 1.0000\n Se Se2 1.0 0.333333 0.666667 0.425667 1.0000\n Se Se3 1.0 0.333333 0.666667 0.513706 1.0000\n Se Se4 1.0 0.0 0.0 0.237998 1.0000\n S S1 1.0 0.0 0.0 0.697599 1.0000\n S S2 1.0 0.0 0.0 0.617464 1.0000\n Dy Dy1 1.0 0.230999769 0.46200023100000004 0.645231817 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c254628d-7283-49da-a5d0-52d99b826287", "mp_id": "mp-1245133", "action_prompt": "Insert a Ni atom in the line between atoms at indices 79 and 6, and the inserted atom must be 4.23 angstrom from atom at 79 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn40O40\n_chemical_formula_sum \"Sn40 O40\"\n_cell_length_a 11.74637383\n_cell_length_b 12.838853849999998\n_cell_length_c 11.717428899999998\n_cell_angle_alpha 89.04503959\n_cell_angle_beta 92.05166865\n_cell_angle_gamma 88.32496439999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.78933889 0.06964823000000002 0.74896669 1.0000\n Sn Sn2 1.0 0.77873532 0.53994189 0.22713028 1.0000\n Sn Sn3 1.0 0.61558735 0.56162942 0.53404933 1.0000\n Sn Sn4 1.0 0.6851541100000001 0.85717399 0.25555174 1.0000\n Sn Sn5 1.0 0.9292168600000001 0.00046746000000000027 0.49176459 1.0000\n Sn Sn6 1.0 0.32013607000000005 0.20190304 0.47270879999999993 1.0000\n Sn Sn7 1.0 0.91460213 0.5243632 0.59940769 1.0000\n Sn Sn8 1.0 0.24282724000000006 0.87051208 0.13075164 1.0000\n Sn Sn9 1.0 0.17119672999999994 0.94648249 0.39695821 1.0000\n Sn Sn10 1.0 0.65678647 0.30342496999999996 0.87212874 1.0000\n Sn Sn11 1.0 0.65688965 0.03450311 0.9899831 1.0000\n Sn Sn12 1.0 0.43639158000000006 0.82652159 0.40792431999999995 1.0000\n Sn Sn13 1.0 0.9349322000000003 0.9793570199999998 0.18487169999999997 1.0000\n Sn Sn14 1.0 0.05187209 0.2364033 0.69140501 1.0000\n Sn Sn15 1.0 0.7265085000000001 0.27102143 0.19146061 1.0000\n Sn Sn16 1.0 0.37610775 0.10603398 0.19029745 1.0000\n Sn Sn17 1.0 0.52630544 0.06016923 0.67837028 1.0000\n Sn Sn18 1.0 0.9187468 0.2093362 0.00496453 1.0000\n Sn Sn19 1.0 0.37068621000000007 0.04756141 0.9183117899999999 1.0000\n Sn Sn20 1.0 0.048057490000000015 0.9654059 0.8814853999999999 1.0000\n Sn Sn21 1.0 0.39888546000000014 0.44358415 0.011705289999999998 1.0000\n Sn Sn22 1.0 0.056942120000000006 0.44533279 0.18841089 1.0000\n Sn Sn23 1.0 0.33211609 0.43497227 0.26368965 1.0000\n Sn Sn24 1.0 0.51035164 0.6736236 0.13429044 1.0000\n Sn Sn25 1.0 0.52336691 0.63577534 0.83078293 1.0000\n Sn Sn26 1.0 0.9425265100000001 0.76867828 0.69532699 1.0000\n Sn Sn27 1.0 0.71968311 0.3324399 0.60510795 1.0000\n Sn Sn28 1.0 0.38112660000000004 0.29056541 0.76392375 1.0000\n Sn Sn29 1.0 0.21347521 0.66075615 0.5867442 1.0000\n Sn Sn30 1.0 0.18118952000000002 0.56727701 0.93261573 1.0000\n Sn Sn31 1.0 0.5590881800000002 0.07938009999999998 0.39390937 1.0000\n Sn Sn32 1.0 0.9509506100000003 0.66316858 0.00113177 1.0000\n Sn Sn33 1.0 0.17542781000000005 0.41888361 0.52166568 1.0000\n Sn Sn34 1.0 0.8694444000000002 0.4628225999999999 0.88883445 1.0000\n Sn Sn35 1.0 0.02981661000000001 0.21203662 0.38802526 1.0000\n Sn Sn36 1.0 0.26440688 0.96644378 0.67389839 1.0000\n Sn Sn37 1.0 0.19507187000000004 0.27780122 0.00657757 1.0000\n Sn Sn38 1.0 0.9408479100000001 0.733726 0.41109608 1.0000\n Sn Sn39 1.0 0.6729567 0.8316262 0.61943797 1.0000\n Sn Sn40 1.0 0.27574349000000004 0.79075809 0.84428876 1.0000\n O O1 1.0 0.01071075 0.3833743 0.58717804 1.0000\n O O2 1.0 0.9742757900000001 0.15658595 0.55060801 1.0000\n O O3 1.0 0.59433263 0.66305374 0.9871972699999999 1.0000\n O O4 1.0 0.49262496000000006 0.06712573 0.055204309999999986 1.0000\n O O5 1.0 0.80289393 0.46990191 0.72308826 1.0000\n O O6 1.0 0.8268083300000001 0.7601992999999998 0.54858403 1.0000\n O O7 1.0 0.4734130100000001 0.50387704 0.15406138 1.0000\n O O8 1.0 0.35766117 0.59146608 0.9468547799999999 1.0000\n O O9 1.0 0.06276661000000004 0.7650297 0.56233195 1.0000\n O O10 1.0 0.26289182 0.029091079999999995 0.06541101 1.0000\n O O11 1.0 0.29955698 0.19967910999999994 0.89422453 1.0000\n O O12 1.0 0.10201331 0.90075834 0.23156411 1.0000\n O O13 1.0 0.74151517 0.9611780999999999 0.12716649 1.0000\n O O14 1.0 0.51404655 0.17632094 0.7995942499999998 1.0000\n O O15 1.0 0.6645565200000001 0.16633978 0.2966128 1.0000\n O O16 1.0 0.19895475000000007 0.6515588699999999 0.76632408 1.0000\n O O17 1.0 0.31641203 0.9074345999999999 0.50901401 1.0000\n O O18 1.0 0.8614699 0.86661083 0.31228639 1.0000\n O O19 1.0 0.14676541000000004 0.45281162 0.3436929899999999 1.0000\n O O20 1.0 0.7381889300000002 0.41344244 0.98115703 1.0000\n O O21 1.0 0.24270867000000002 0.41320036000000004 0.9089257199999999 1.0000\n O O22 1.0 0.6854689 0.67651627 0.22299301999999993 1.0000\n O O23 1.0 0.59508069 0.14586833 0.54813776 1.0000\n O O24 1.0 0.60193059 0.91011479 0.46661972999999995 1.0000\n O O25 1.0 0.43785559000000007 0.77500921 0.80051088 1.0000\n O O26 1.0 0.94406157 0.58879513 0.1621295 1.0000\n O O27 1.0 0.4918578100000001 0.36991532 0.89656764 1.0000\n O O28 1.0 0.8208165300000001 0.91412996 0.7068438599999999 1.0000\n O O29 1.0 0.32715404000000003 0.9232321499999998 0.28484734 1.0000\n O O30 1.0 0.91851583 0.08415167 0.88341931 1.0000\n O O31 1.0 0.56941872 0.41902627 0.58486499 1.0000\n O O32 1.0 0.34421924000000004 0.3192609 0.11285753999999999 1.0000\n O O33 1.0 0.18522016 0.11268305 0.40020994 1.0000\n O O34 1.0 0.34477428 0.106389 0.62788515 1.0000\n O O35 1.0 0.77398506 0.49083588999999994 0.49025877 1.0000\n O O36 1.0 0.21420702000000003 0.5034072 0.12877108 1.0000\n O O37 1.0 0.9355430900000004 0.08074314 0.33009444999999993 1.0000\n O O38 1.0 0.70962855 0.19397668 0.01809264 1.0000\n O O39 1.0 0.9366205400000001 0.31234229999999996 0.86604672 1.0000\n O O40 1.0 0.10812507000000003 0.03347732 0.73655125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn40O40Ni\n_chemical_formula_sum \"Sn40 O40 Ni1\"\n_cell_length_a 11.74637383\n_cell_length_b 12.838853849999998\n_cell_length_c 11.717428899999998\n_cell_angle_alpha 89.04503959\n_cell_angle_beta 92.05166865\n_cell_angle_gamma 88.32496439999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.78933889 0.06964823000000002 0.74896669 1.0000\n Sn Sn2 1.0 0.77873532 0.53994189 0.22713028 1.0000\n Sn Sn3 1.0 0.61558735 0.56162942 0.53404933 1.0000\n Sn Sn4 1.0 0.6851541100000001 0.85717399 0.25555174 1.0000\n Sn Sn5 1.0 0.9292168600000001 0.00046746000000000027 0.49176459 1.0000\n Sn Sn6 1.0 0.32013607000000005 0.20190304 0.47270879999999993 1.0000\n Sn Sn7 1.0 0.91460213 0.5243632 0.59940769 1.0000\n Sn Sn8 1.0 0.24282724000000006 0.87051208 0.13075164 1.0000\n Sn Sn9 1.0 0.17119672999999994 0.94648249 0.39695821 1.0000\n Sn Sn10 1.0 0.65678647 0.30342496999999996 0.87212874 1.0000\n Sn Sn11 1.0 0.65688965 0.03450311 0.9899831 1.0000\n Sn Sn12 1.0 0.43639158000000006 0.82652159 0.40792431999999995 1.0000\n Sn Sn13 1.0 0.9349322000000003 0.9793570199999998 0.18487169999999997 1.0000\n Sn Sn14 1.0 0.05187209 0.2364033 0.69140501 1.0000\n Sn Sn15 1.0 0.7265085000000001 0.27102143 0.19146061 1.0000\n Sn Sn16 1.0 0.37610775 0.10603398 0.19029745 1.0000\n Sn Sn17 1.0 0.52630544 0.06016923 0.67837028 1.0000\n Sn Sn18 1.0 0.9187468 0.2093362 0.00496453 1.0000\n Sn Sn19 1.0 0.37068621000000007 0.04756141 0.9183117899999999 1.0000\n Sn Sn20 1.0 0.048057490000000015 0.9654059 0.8814853999999999 1.0000\n Sn Sn21 1.0 0.39888546000000014 0.44358415 0.011705289999999998 1.0000\n Sn Sn22 1.0 0.056942120000000006 0.44533279 0.18841089 1.0000\n Sn Sn23 1.0 0.33211609 0.43497227 0.26368965 1.0000\n Sn Sn24 1.0 0.51035164 0.6736236 0.13429044 1.0000\n Sn Sn25 1.0 0.52336691 0.63577534 0.83078293 1.0000\n Sn Sn26 1.0 0.9425265100000001 0.76867828 0.69532699 1.0000\n Sn Sn27 1.0 0.71968311 0.3324399 0.60510795 1.0000\n Sn Sn28 1.0 0.38112660000000004 0.29056541 0.76392375 1.0000\n Sn Sn29 1.0 0.21347521 0.66075615 0.5867442 1.0000\n Sn Sn30 1.0 0.18118952000000002 0.56727701 0.93261573 1.0000\n Sn Sn31 1.0 0.5590881800000002 0.07938009999999998 0.39390937 1.0000\n Sn Sn32 1.0 0.9509506100000003 0.66316858 0.00113177 1.0000\n Sn Sn33 1.0 0.17542781000000005 0.41888361 0.52166568 1.0000\n Sn Sn34 1.0 0.8694444000000002 0.4628225999999999 0.88883445 1.0000\n Sn Sn35 1.0 0.02981661000000001 0.21203662 0.38802526 1.0000\n Sn Sn36 1.0 0.26440688 0.96644378 0.67389839 1.0000\n Sn Sn37 1.0 0.19507187000000004 0.27780122 0.00657757 1.0000\n Sn Sn38 1.0 0.9408479100000001 0.733726 0.41109608 1.0000\n Sn Sn39 1.0 0.6729567 0.8316262 0.61943797 1.0000\n Sn Sn40 1.0 0.27574349000000004 0.79075809 0.84428876 1.0000\n O O1 1.0 0.01071075 0.3833743 0.58717804 1.0000\n O O2 1.0 0.9742757900000001 0.15658595 0.55060801 1.0000\n O O3 1.0 0.59433263 0.66305374 0.9871972699999999 1.0000\n O O4 1.0 0.49262496000000006 0.06712573 0.055204309999999986 1.0000\n O O5 1.0 0.80289393 0.46990191 0.72308826 1.0000\n O O6 1.0 0.8268083300000001 0.7601992999999998 0.54858403 1.0000\n O O7 1.0 0.4734130100000001 0.50387704 0.15406138 1.0000\n O O8 1.0 0.35766117 0.59146608 0.9468547799999999 1.0000\n O O9 1.0 0.06276661000000004 0.7650297 0.56233195 1.0000\n O O10 1.0 0.26289182 0.029091079999999995 0.06541101 1.0000\n O O11 1.0 0.29955698 0.19967910999999994 0.89422453 1.0000\n O O12 1.0 0.10201331 0.90075834 0.23156411 1.0000\n O O13 1.0 0.74151517 0.9611780999999999 0.12716649 1.0000\n O O14 1.0 0.51404655 0.17632094 0.7995942499999998 1.0000\n O O15 1.0 0.6645565200000001 0.16633978 0.2966128 1.0000\n O O16 1.0 0.19895475000000007 0.6515588699999999 0.76632408 1.0000\n O O17 1.0 0.31641203 0.9074345999999999 0.50901401 1.0000\n O O18 1.0 0.8614699 0.86661083 0.31228639 1.0000\n O O19 1.0 0.14676541000000004 0.45281162 0.3436929899999999 1.0000\n O O20 1.0 0.7381889300000002 0.41344244 0.98115703 1.0000\n O O21 1.0 0.24270867000000002 0.41320036000000004 0.9089257199999999 1.0000\n O O22 1.0 0.6854689 0.67651627 0.22299301999999993 1.0000\n O O23 1.0 0.59508069 0.14586833 0.54813776 1.0000\n O O24 1.0 0.60193059 0.91011479 0.46661972999999995 1.0000\n O O25 1.0 0.43785559000000007 0.77500921 0.80051088 1.0000\n O O26 1.0 0.94406157 0.58879513 0.1621295 1.0000\n O O27 1.0 0.4918578100000001 0.36991532 0.89656764 1.0000\n O O28 1.0 0.8208165300000001 0.91412996 0.7068438599999999 1.0000\n O O29 1.0 0.32715404000000003 0.9232321499999998 0.28484734 1.0000\n O O30 1.0 0.91851583 0.08415167 0.88341931 1.0000\n O O31 1.0 0.56941872 0.41902627 0.58486499 1.0000\n O O32 1.0 0.34421924000000004 0.3192609 0.11285753999999999 1.0000\n O O33 1.0 0.18522016 0.11268305 0.40020994 1.0000\n O O34 1.0 0.34477428 0.106389 0.62788515 1.0000\n O O35 1.0 0.77398506 0.49083588999999994 0.49025877 1.0000\n O O36 1.0 0.21420702000000003 0.5034072 0.12877108 1.0000\n O O37 1.0 0.9355430900000004 0.08074314 0.33009444999999993 1.0000\n O O38 1.0 0.70962855 0.19397668 0.01809264 1.0000\n O O39 1.0 0.9366205400000001 0.31234229999999996 0.86604672 1.0000\n O O40 1.0 0.10812507000000003 0.03347732 0.73655125 1.0000\n Ni Ni1 1.0 0.40006976572 0.21117800856 0.6869052812800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d20d2d6-f202-4d3f-9e6d-857fd111e0a1", "mp_id": "mp-1522961", "action_prompt": "Insert a Pm atom in the line between atoms at indices 2 and 4, and the inserted atom must be 2.45 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaSrNbSbO6\n_chemical_formula_sum \"Na1 Sr1 Nb1 Sb1 O6\"\n_cell_length_a 5.82188153\n_cell_length_b 5.82188153\n_cell_length_c 5.82188153\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.7499999999999999 0.75 1.0000\n Sr Sr1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.75605526 0.24394474 0.24394474 1.0000\n O O2 1.0 0.24394474000000008 0.7560552599999999 0.7560552599999999 1.0000\n O O3 1.0 0.75605526 0.24394474000000005 0.7560552599999999 1.0000\n O O4 1.0 0.2439447399999999 0.75605526 0.24394474 1.0000\n O O5 1.0 0.75605526 0.75605526 0.24394474 1.0000\n O O6 1.0 0.24394474000000008 0.24394474000000005 0.7560552599999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaSrNbSbO6Pm\n_chemical_formula_sum \"Na1 Sr1 Nb1 Sb1 O6 Pm1\"\n_cell_length_a 5.82188153\n_cell_length_b 5.82188153\n_cell_length_c 5.82188153\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.7499999999999999 0.75 1.0000\n Sr Sr1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.75605526 0.24394474 0.24394474 1.0000\n O O2 1.0 0.24394474000000008 0.7560552599999999 0.7560552599999999 1.0000\n O O3 1.0 0.75605526 0.24394474000000005 0.7560552599999999 1.0000\n O O4 1.0 0.2439447399999999 0.75605526 0.24394474 1.0000\n O O5 1.0 0.75605526 0.75605526 0.24394474 1.0000\n O O6 1.0 0.24394474000000008 0.24394474000000005 0.7560552599999999 1.0000\n Pm Pm1 1.0 0.3009099934800001 0.09709000652 0.09709000652000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7a287880-df61-45a6-9bd8-bb1a7dd7d4cd", "mp_id": "mp-1181899", "action_prompt": "Insert a Rb atom in the line between atoms at indices 3 and 4, and the inserted atom must be 4.81 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd2Br4O8\n_chemical_formula_sum \"Cd2 Br4 O8\"\n_cell_length_a 9.518223\n_cell_length_b 3.703541\n_cell_length_c 7.59514437\n_cell_angle_alpha 63.57413614\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cd Cd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Br Br1 1.0 0.179333 0.5693680000000001 0.001937 1.0000\n Br Br2 1.0 0.820667 0.430632 0.998063 1.0000\n Br Br3 1.0 0.320667 0.5693680000000001 0.501937 1.0000\n Br Br4 1.0 0.6793330000000001 0.43063200000000007 0.498063 1.0000\n O O1 1.0 0.422153 0.5526220000000003 0.3140920000000001 1.0000\n O O2 1.0 0.577847 0.44737800000000005 0.6859080000000002 1.0000\n O O3 1.0 0.077847 0.552622 0.814092 1.0000\n O O4 1.0 0.9221530000000001 0.4473780000000001 0.185908 1.0000\n O O5 1.0 0.14386 0.57789 0.418742 1.0000\n O O6 1.0 0.85614 0.42211000000000026 0.581258 1.0000\n O O7 1.0 0.3561400000000001 0.5778899999999998 0.9187420000000002 1.0000\n O O8 1.0 0.64386 0.42211000000000004 0.081258 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd2Br4O8Rb\n_chemical_formula_sum \"Cd2 Br4 O8 Rb1\"\n_cell_length_a 9.518223\n_cell_length_b 3.703541\n_cell_length_c 7.59514437\n_cell_angle_alpha 63.57413614\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cd Cd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Br Br1 1.0 0.179333 0.5693680000000001 0.001937 1.0000\n Br Br2 1.0 0.820667 0.430632 0.998063 1.0000\n Br Br3 1.0 0.320667 0.5693680000000001 0.501937 1.0000\n Br Br4 1.0 0.6793330000000001 0.43063200000000007 0.498063 1.0000\n O O1 1.0 0.422153 0.5526220000000003 0.3140920000000001 1.0000\n O O2 1.0 0.577847 0.44737800000000005 0.6859080000000002 1.0000\n O O3 1.0 0.077847 0.552622 0.814092 1.0000\n O O4 1.0 0.9221530000000001 0.4473780000000001 0.185908 1.0000\n O O5 1.0 0.14386 0.57789 0.418742 1.0000\n O O6 1.0 0.85614 0.42211000000000026 0.581258 1.0000\n O O7 1.0 0.3561400000000001 0.5778899999999998 0.9187420000000002 1.0000\n O O8 1.0 0.64386 0.42211000000000004 0.081258 1.0000\n Rb Rb1 1.0 0.41666699999999995 0.5427306880000001 0.597193192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ff75fef-75e3-40fa-96dd-c26df6933f50", "mp_id": "mp-1214420", "action_prompt": "Insert a Rg atom in the line between atoms at indices 10 and 4, and the inserted atom must be 1.59 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Hf2F12\n_chemical_formula_sum \"Ba2 Hf2 F12\"\n_cell_length_a 6.86460262\n_cell_length_b 6.864602619999999\n_cell_length_c 5.46341565\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.32893431999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000002 0.7500000000000002 0.43638984 1.0000\n Ba Ba2 1.0 0.7500000000000002 0.25 0.56361016 1.0000\n Hf Hf1 1.0 0.7500000000000002 0.7500000000000002 0.0 1.0000\n Hf Hf2 1.0 0.2500000000000001 0.25 0.0 1.0000\n F F1 1.0 0.6817114300000002 0.9325913500000003 0.24626926 1.0000\n F F2 1.0 0.31828857000000016 0.06740865 0.7537307399999998 1.0000\n F F3 1.0 0.8182885700000003 0.56740865 0.24626926 1.0000\n F F4 1.0 0.56740865 0.81828857 0.7537307399999998 1.0000\n F F5 1.0 0.18171143 0.43259135 0.7537307399999998 1.0000\n F F6 1.0 0.43259135000000015 0.18171143 0.24626926 1.0000\n F F7 1.0 0.93259135 0.68171143 0.7537307399999998 1.0000\n F F8 1.0 0.06740864999999999 0.31828857 0.24626926 1.0000\n F F9 1.0 0.4349675000000002 0.5650325 0.15625516 1.0000\n F F10 1.0 0.5650325 0.4349675000000001 0.8437448399999999 1.0000\n F F11 1.0 0.06503250000000005 0.9349675000000001 0.15625516 1.0000\n F F12 1.0 0.9349675 0.0650325 0.8437448399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Hf2F12Rg\n_chemical_formula_sum \"Ba2 Hf2 F12 Rg1\"\n_cell_length_a 6.86460262\n_cell_length_b 6.864602619999999\n_cell_length_c 5.46341565\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.32893431999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000002 0.7500000000000002 0.43638984 1.0000\n Ba Ba2 1.0 0.7500000000000002 0.25 0.56361016 1.0000\n Hf Hf1 1.0 0.7500000000000002 0.7500000000000002 0.0 1.0000\n Hf Hf2 1.0 0.2500000000000001 0.25 0.0 1.0000\n F F1 1.0 0.6817114300000002 0.9325913500000003 0.24626926 1.0000\n F F2 1.0 0.31828857000000016 0.06740865 0.7537307399999998 1.0000\n F F3 1.0 0.8182885700000003 0.56740865 0.24626926 1.0000\n F F4 1.0 0.56740865 0.81828857 0.7537307399999998 1.0000\n F F5 1.0 0.18171143 0.43259135 0.7537307399999998 1.0000\n F F6 1.0 0.43259135000000015 0.18171143 0.24626926 1.0000\n F F7 1.0 0.93259135 0.68171143 0.7537307399999998 1.0000\n F F8 1.0 0.06740864999999999 0.31828857 0.24626926 1.0000\n F F9 1.0 0.4349675000000002 0.5650325 0.15625516 1.0000\n F F10 1.0 0.5650325 0.4349675000000001 0.8437448399999999 1.0000\n F F11 1.0 0.06503250000000005 0.9349675000000001 0.15625516 1.0000\n F F12 1.0 0.9349675 0.0650325 0.8437448399999999 1.0000\n Rg Rg1 1.0 0.8324902619200001 0.7818125180800002 0.5512536094799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67dac6cd-5bed-43ac-9910-5922fabf61bb", "mp_id": "mp-30650", "action_prompt": "Insert a Sn atom in the line between atoms at indices 1 and 8, and the inserted atom must be 2.29 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Ga6\n_chemical_formula_sum \"Mg12 Ga6\"\n_cell_length_a 7.64864885\n_cell_length_b 7.64864804\n_cell_length_c 6.98307274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00003825999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.02366588999999998 0.62548034 0.75 1.0000\n Mg Mg2 1.0 0.37451966 0.39818455 0.75 1.0000\n Mg Mg3 1.0 0.6018144499999997 0.9763341100000001 0.75 1.0000\n Mg Mg4 1.0 0.9763341099999997 0.60181445 0.25 1.0000\n Mg Mg5 1.0 0.39818454999999986 0.37451966 0.25 1.0000\n Mg Mg6 1.0 0.6254803399999996 0.02366589 0.25 1.0000\n Mg Mg7 1.0 0.27219628999999995 0.0 0.0 1.0000\n Mg Mg8 1.0 0.72780371 0.7278037100000001 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.0 0.27219629 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.0 0.27219629 0.0 1.0000\n Mg Mg11 1.0 0.72780371 0.7278037100000001 0.0 1.0000\n Mg Mg12 1.0 0.27219628999999995 0.0 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.6666669999999998 0.33333300000000005 0.53634216 1.0000\n Ga Ga2 1.0 0.6666669999999998 0.33333300000000005 0.9636578400000003 1.0000\n Ga Ga3 1.0 0.3333329999999998 0.666667 0.46365784000000004 1.0000\n Ga Ga4 1.0 0.3333329999999998 0.666667 0.03634216000000001 1.0000\n Ga Ga5 1.0 0.0 0.0 0.75 1.0000\n Ga Ga6 1.0 0.0 0.0 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Ga6Sn\n_chemical_formula_sum \"Mg12 Ga6 Sn1\"\n_cell_length_a 7.64864885\n_cell_length_b 7.64864804\n_cell_length_c 6.98307274\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00003825999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.02366588999999998 0.62548034 0.75 1.0000\n Mg Mg2 1.0 0.37451966 0.39818455 0.75 1.0000\n Mg Mg3 1.0 0.6018144499999997 0.9763341100000001 0.75 1.0000\n Mg Mg4 1.0 0.9763341099999997 0.60181445 0.25 1.0000\n Mg Mg5 1.0 0.39818454999999986 0.37451966 0.25 1.0000\n Mg Mg6 1.0 0.6254803399999996 0.02366589 0.25 1.0000\n Mg Mg7 1.0 0.27219628999999995 0.0 0.0 1.0000\n Mg Mg8 1.0 0.72780371 0.7278037100000001 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.0 0.27219629 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.0 0.27219629 0.0 1.0000\n Mg Mg11 1.0 0.72780371 0.7278037100000001 0.0 1.0000\n Mg Mg12 1.0 0.27219628999999995 0.0 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.6666669999999998 0.33333300000000005 0.53634216 1.0000\n Ga Ga2 1.0 0.6666669999999998 0.33333300000000005 0.9636578400000003 1.0000\n Ga Ga3 1.0 0.3333329999999998 0.666667 0.46365784000000004 1.0000\n Ga Ga4 1.0 0.3333329999999998 0.666667 0.03634216000000001 1.0000\n Ga Ga5 1.0 0.0 0.0 0.75 1.0000\n Ga Ga6 1.0 0.0 0.0 0.25 1.0000\n Sn Sn1 1.0 0.09550251330000005 0.30432329630000005 0.56375 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7f1dc01-fa38-411e-a3ec-b55687d0b415", "mp_id": "mp-1173764", "action_prompt": "Insert a Ag atom in the line between atoms at indices 36 and 3, and the inserted atom must be 1.52 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24\n_chemical_formula_sum \"Na5 Ce3 Ti6 Nb2 O24\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5Ce3Ti6Nb2O24Ag\n_chemical_formula_sum \"Na5 Ce3 Ti6 Nb2 O24 Ag1\"\n_cell_length_a 5.53853843\n_cell_length_b 5.51219945\n_cell_length_c 15.52114946\n_cell_angle_alpha 89.94664857\n_cell_angle_beta 90.00032967\n_cell_angle_gamma 90.04470471000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.992895 0.509855 0.12499100000000005 1.0000\n Na Na2 1.0 0.9971049999999999 0.5127429999999998 0.6258950000000003 1.0000\n Na Na3 1.0 0.504683 0.004687 0.37361800000000017 1.0000\n Na Na4 1.0 0.505775 0.013340999999999997 0.8766990000000003 1.0000\n Na Na5 1.0 0.496446 0.981244 0.624913 1.0000\n Ce Ce1 1.0 0.486181 0.9888679999999999 0.12578100000000003 1.0000\n Ce Ce2 1.0 0.009944999999999999 0.488733 0.372781 1.0000\n Ce Ce3 1.0 0.011901999999999998 0.495955 0.8774920000000004 1.0000\n Ti Ti1 1.0 0.9980679999999997 0.006247999999999999 0.001838 1.0000\n Ti Ti2 1.0 0.99793 0.005188999999999999 0.24725300000000008 1.0000\n Ti Ti3 1.0 0.0007829999999999998 0.9966679999999999 0.49612500000000015 1.0000\n Ti Ti4 1.0 0.500224 0.504458 0.251467 1.0000\n Ti Ti5 1.0 0.5012699999999999 0.504467 0.754763 1.0000\n Ti Ti6 1.0 0.500643 0.504818 0.000878 1.0000\n Nb Nb1 1.0 0.9997079999999998 0.002027 0.743574 1.0000\n Nb Nb2 1.0 0.501561 0.49638999999999994 0.506891 1.0000\n O O1 1.0 0.996706 0.9085259999999998 0.37219800000000014 1.0000\n O O2 1.0 0.9960379999999998 0.914077 0.8787510000000003 1.0000\n O O3 1.0 0.24681599999999995 0.7453049999999999 0.227089 1.0000\n O O4 1.0 0.23717799999999997 0.735793 0.515064 1.0000\n O O5 1.0 0.24242399999999997 0.7383449999999999 0.734593 1.0000\n O O6 1.0 0.247437 0.750357 0.022580000000000006 1.0000\n O O7 1.0 0.24663799999999997 0.24187099999999997 0.47220700000000015 1.0000\n O O8 1.0 0.25248599999999993 0.244834 0.269929 1.0000\n O O9 1.0 0.24946199999999993 0.253783 0.7771480000000003 1.0000\n O O10 1.0 0.252389 0.251352 0.9798110000000002 1.0000\n O O11 1.0 0.503658 0.408377 0.12438200000000005 1.0000\n O O12 1.0 0.5016839999999999 0.413446 0.626923 1.0000\n O O13 1.0 0.4949539999999999 0.578569 0.8769350000000004 1.0000\n O O14 1.0 0.495683 0.571977 0.371532 1.0000\n O O15 1.0 0.736005 0.766914 0.024007 1.0000\n O O16 1.0 0.7370409999999998 0.761345 0.22579700000000008 1.0000\n O O17 1.0 0.75191 0.746855 0.5161880000000003 1.0000\n O O18 1.0 0.7435709999999999 0.7516619999999999 0.7334690000000004 1.0000\n O O19 1.0 0.763177 0.252035 0.4722370000000002 1.0000\n O O20 1.0 0.762983 0.260036 0.270634 1.0000\n O O21 1.0 0.762521 0.26665 0.7770950000000003 1.0000\n O O22 1.0 0.763759 0.267327 0.978989 1.0000\n O O23 1.0 0.007591999999999999 0.077574 0.125071 1.0000\n O O24 1.0 0.002768 0.077299 0.6224100000000004 1.0000\n Ag Ag1 1.0 0.607703162 0.113904673 0.8371562120000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc9a5be7-f5c6-43de-985a-04d833739851", "mp_id": "mp-773104", "action_prompt": "Insert a Bi atom in the line between atoms at indices 10 and 57, and the inserted atom must be 0.72 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr24Fe16O55\n_chemical_formula_sum \"Sr24 Fe16 O55\"\n_cell_length_a 11.92926253\n_cell_length_b 11.92926253\n_cell_length_c 11.06873282\n_cell_angle_alpha 76.58739133\n_cell_angle_beta 76.58739133\n_cell_angle_gamma 117.50833022000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25908700000000007 0.259087 0.8704749999999999 1.0000\n Sr Sr2 1.0 0.06840099999999996 0.434941 0.874471 1.0000\n Sr Sr3 1.0 0.00012399999999999187 0.0001239999999999944 0.740768 1.0000\n Sr Sr4 1.0 0.4349409999999999 0.06840100000000002 0.874471 1.0000\n Sr Sr5 1.0 0.8170889999999998 0.18328900000000006 0.7487649999999999 1.0000\n Sr Sr6 1.0 0.18328899999999998 0.817089 0.7487649999999999 1.0000\n Sr Sr7 1.0 0.9998760000000001 0.999876 0.25923199999999996 1.0000\n Sr Sr8 1.0 0.432977 0.06729499999999998 0.37462 1.0000\n Sr Sr9 1.0 0.06729499999999992 0.432977 0.37462 1.0000\n Sr Sr10 1.0 0.25147699999999995 0.25147699999999995 0.374235 1.0000\n Sr Sr11 1.0 0.682545 0.31745500000000004 0.4999999999999999 1.0000\n Sr Sr12 1.0 0.317455 0.682545 0.4999999999999999 1.0000\n Sr Sr13 1.0 0.9327049999999997 0.567023 0.62538 1.0000\n Sr Sr14 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr15 1.0 0.567023 0.9327050000000001 0.62538 1.0000\n Sr Sr16 1.0 0.748523 0.748523 0.625765 1.0000\n Sr Sr17 1.0 0.8167109999999999 0.182911 0.251235 1.0000\n Sr Sr18 1.0 0.18291099999999988 0.816711 0.251235 1.0000\n Sr Sr19 1.0 0.6810589999999997 0.318941 0.0 1.0000\n Sr Sr20 1.0 0.9315989999999998 0.565059 0.125529 1.0000\n Sr Sr21 1.0 0.7409129999999998 0.7409129999999999 0.129525 1.0000\n Sr Sr22 1.0 0.318941 0.681059 0.0 1.0000\n Sr Sr23 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Sr Sr24 1.0 0.5650590000000001 0.9315990000000001 0.125529 1.0000\n Fe Fe1 1.0 0.5978079999999999 0.4032329999999999 0.749412 1.0000\n Fe Fe2 1.0 0.403233 0.597808 0.749412 1.0000\n Fe Fe3 1.0 0.8473919999999998 0.654386 0.87517 1.0000\n Fe Fe4 1.0 0.3460689999999999 0.15278499999999998 0.62589 1.0000\n Fe Fe5 1.0 0.654386 0.847392 0.87517 1.0000\n Fe Fe6 1.0 0.15278499999999998 0.3460690000000001 0.62589 1.0000\n Fe Fe7 1.0 0.9023359999999998 0.097664 0.4999999999999999 1.0000\n Fe Fe8 1.0 0.09766399999999996 0.902336 0.4999999999999999 1.0000\n Fe Fe9 1.0 0.345614 0.152608 0.12483 1.0000\n Fe Fe10 1.0 0.5967669999999999 0.402192 0.250588 1.0000\n Fe Fe11 1.0 0.152608 0.345614 0.12483 1.0000\n Fe Fe12 1.0 0.6539309999999999 0.8472149999999998 0.37411 1.0000\n Fe Fe13 1.0 0.847215 0.653931 0.37411 1.0000\n Fe Fe14 1.0 0.402192 0.5967669999999999 0.250588 1.0000\n Fe Fe15 1.0 0.894629 0.10537100000000002 0.0 1.0000\n Fe Fe16 1.0 0.105371 0.894629 0.0 1.0000\n O O1 1.0 0.030594999999999945 0.210691 0.819089 1.0000\n O O2 1.0 0.21069099999999996 0.030595000000000004 0.819089 1.0000\n O O3 1.0 0.27923599999999993 0.4699960000000001 0.9369609999999999 1.0000\n O O4 1.0 0.4699959999999997 0.27923600000000004 0.9369609999999999 1.0000\n O O5 1.0 0.9468249999999999 0.56182 0.876209 1.0000\n O O6 1.0 0.22056599999999998 0.029184000000000033 0.5625589999999999 1.0000\n O O7 1.0 0.693505 0.306233 0.7490739999999999 1.0000\n O O8 1.0 0.02918400000000003 0.22056600000000007 0.5625589999999999 1.0000\n O O9 1.0 0.500072 0.5000720000000001 0.749767 1.0000\n O O10 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.05370099999999995 0.4395049999999999 0.630012 1.0000\n O O12 1.0 0.9694599999999993 0.7897520000000001 0.939647 1.0000\n O O13 1.0 0.2791789999999999 0.470265 0.6879949999999999 1.0000\n O O14 1.0 0.529058 0.720609 0.811821 1.0000\n O O15 1.0 0.7488910000000001 0.7488910000000001 0.874252 1.0000\n O O16 1.0 0.306232 0.693505 0.7490739999999999 1.0000\n O O17 1.0 0.7897520000000001 0.96946 0.939647 1.0000\n O O18 1.0 0.720609 0.529058 0.811821 1.0000\n O O19 1.0 0.439505 0.053700999999999985 0.630012 1.0000\n O O20 1.0 0.47026500000000004 0.27917900000000007 0.6879949999999999 1.0000\n O O21 1.0 0.5618199999999999 0.9468249999999999 0.876209 1.0000\n O O22 1.0 0.2511620000000001 0.2511620000000001 0.6231639999999999 1.0000\n O O23 1.0 0.220136 0.028973000000000016 0.31266 1.0000\n O O24 1.0 0.4714229999999999 0.279536 0.437059 1.0000\n O O25 1.0 0.528577 0.7204639999999999 0.562941 1.0000\n O O26 1.0 0.028973000000000002 0.220136 0.31266 1.0000\n O O27 1.0 0.19416499999999998 0.805835 0.4999999999999999 1.0000\n O O28 1.0 0.279536 0.471423 0.437059 1.0000\n O O29 1.0 0.8058349999999999 0.19416500000000006 0.4999999999999999 1.0000\n O O30 1.0 0.7798639999999997 0.9710269999999999 0.68734 1.0000\n O O31 1.0 0.7204639999999998 0.528577 0.562941 1.0000\n O O32 1.0 0.9710269999999994 0.779864 0.68734 1.0000\n O O33 1.0 0.030539999999999977 0.210248 0.060353 1.0000\n O O34 1.0 0.4709419999999999 0.279391 0.188179 1.0000\n O O35 1.0 0.05317500000000003 0.43818000000000007 0.123791 1.0000\n O O36 1.0 0.21024799999999996 0.030539999999999998 0.060353 1.0000\n O O37 1.0 0.43817999999999996 0.05317499999999999 0.123791 1.0000\n O O38 1.0 0.251109 0.251109 0.125748 1.0000\n O O39 1.0 0.27939099999999994 0.47094199999999997 0.188179 1.0000\n O O40 1.0 0.748838 0.748838 0.37683599999999995 1.0000\n O O41 1.0 0.9462989999999998 0.560495 0.36998799999999993 1.0000\n O O42 1.0 0.7794339999999998 0.970816 0.43744099999999997 1.0000\n O O43 1.0 0.30649499999999985 0.6937669999999998 0.250926 1.0000\n O O44 1.0 0.49992799999999993 0.499928 0.250233 1.0000\n O O45 1.0 0.5297349999999998 0.7208209999999999 0.312005 1.0000\n O O46 1.0 0.693767 0.306495 0.250926 1.0000\n O O47 1.0 0.9708159999999998 0.779434 0.43744099999999997 1.0000\n O O48 1.0 0.560495 0.946299 0.36998799999999993 1.0000\n O O49 1.0 0.720821 0.529735 0.312005 1.0000\n O O50 1.0 0.801412 0.19858800000000001 0.0 1.0000\n O O51 1.0 0.19858800000000001 0.8014119999999999 0.0 1.0000\n O O52 1.0 0.530004 0.720764 0.063039 1.0000\n O O53 1.0 0.7893089999999999 0.969405 0.180911 1.0000\n O O54 1.0 0.7207639999999997 0.530004 0.063039 1.0000\n O O55 1.0 0.9694049999999999 0.78931 0.180911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr24Fe16O55Bi\n_chemical_formula_sum \"Sr24 Fe16 O55 Bi1\"\n_cell_length_a 11.92926253\n_cell_length_b 11.92926253\n_cell_length_c 11.06873282\n_cell_angle_alpha 76.58739133\n_cell_angle_beta 76.58739133\n_cell_angle_gamma 117.50833022000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25908700000000007 0.259087 0.8704749999999999 1.0000\n Sr Sr2 1.0 0.06840099999999996 0.434941 0.874471 1.0000\n Sr Sr3 1.0 0.00012399999999999187 0.0001239999999999944 0.740768 1.0000\n Sr Sr4 1.0 0.4349409999999999 0.06840100000000002 0.874471 1.0000\n Sr Sr5 1.0 0.8170889999999998 0.18328900000000006 0.7487649999999999 1.0000\n Sr Sr6 1.0 0.18328899999999998 0.817089 0.7487649999999999 1.0000\n Sr Sr7 1.0 0.9998760000000001 0.999876 0.25923199999999996 1.0000\n Sr Sr8 1.0 0.432977 0.06729499999999998 0.37462 1.0000\n Sr Sr9 1.0 0.06729499999999992 0.432977 0.37462 1.0000\n Sr Sr10 1.0 0.25147699999999995 0.25147699999999995 0.374235 1.0000\n Sr Sr11 1.0 0.682545 0.31745500000000004 0.4999999999999999 1.0000\n Sr Sr12 1.0 0.317455 0.682545 0.4999999999999999 1.0000\n Sr Sr13 1.0 0.9327049999999997 0.567023 0.62538 1.0000\n Sr Sr14 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr15 1.0 0.567023 0.9327050000000001 0.62538 1.0000\n Sr Sr16 1.0 0.748523 0.748523 0.625765 1.0000\n Sr Sr17 1.0 0.8167109999999999 0.182911 0.251235 1.0000\n Sr Sr18 1.0 0.18291099999999988 0.816711 0.251235 1.0000\n Sr Sr19 1.0 0.6810589999999997 0.318941 0.0 1.0000\n Sr Sr20 1.0 0.9315989999999998 0.565059 0.125529 1.0000\n Sr Sr21 1.0 0.7409129999999998 0.7409129999999999 0.129525 1.0000\n Sr Sr22 1.0 0.318941 0.681059 0.0 1.0000\n Sr Sr23 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Sr Sr24 1.0 0.5650590000000001 0.9315990000000001 0.125529 1.0000\n Fe Fe1 1.0 0.5978079999999999 0.4032329999999999 0.749412 1.0000\n Fe Fe2 1.0 0.403233 0.597808 0.749412 1.0000\n Fe Fe3 1.0 0.8473919999999998 0.654386 0.87517 1.0000\n Fe Fe4 1.0 0.3460689999999999 0.15278499999999998 0.62589 1.0000\n Fe Fe5 1.0 0.654386 0.847392 0.87517 1.0000\n Fe Fe6 1.0 0.15278499999999998 0.3460690000000001 0.62589 1.0000\n Fe Fe7 1.0 0.9023359999999998 0.097664 0.4999999999999999 1.0000\n Fe Fe8 1.0 0.09766399999999996 0.902336 0.4999999999999999 1.0000\n Fe Fe9 1.0 0.345614 0.152608 0.12483 1.0000\n Fe Fe10 1.0 0.5967669999999999 0.402192 0.250588 1.0000\n Fe Fe11 1.0 0.152608 0.345614 0.12483 1.0000\n Fe Fe12 1.0 0.6539309999999999 0.8472149999999998 0.37411 1.0000\n Fe Fe13 1.0 0.847215 0.653931 0.37411 1.0000\n Fe Fe14 1.0 0.402192 0.5967669999999999 0.250588 1.0000\n Fe Fe15 1.0 0.894629 0.10537100000000002 0.0 1.0000\n Fe Fe16 1.0 0.105371 0.894629 0.0 1.0000\n O O1 1.0 0.030594999999999945 0.210691 0.819089 1.0000\n O O2 1.0 0.21069099999999996 0.030595000000000004 0.819089 1.0000\n O O3 1.0 0.27923599999999993 0.4699960000000001 0.9369609999999999 1.0000\n O O4 1.0 0.4699959999999997 0.27923600000000004 0.9369609999999999 1.0000\n O O5 1.0 0.9468249999999999 0.56182 0.876209 1.0000\n O O6 1.0 0.22056599999999998 0.029184000000000033 0.5625589999999999 1.0000\n O O7 1.0 0.693505 0.306233 0.7490739999999999 1.0000\n O O8 1.0 0.02918400000000003 0.22056600000000007 0.5625589999999999 1.0000\n O O9 1.0 0.500072 0.5000720000000001 0.749767 1.0000\n O O10 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.05370099999999995 0.4395049999999999 0.630012 1.0000\n O O12 1.0 0.9694599999999993 0.7897520000000001 0.939647 1.0000\n O O13 1.0 0.2791789999999999 0.470265 0.6879949999999999 1.0000\n O O14 1.0 0.529058 0.720609 0.811821 1.0000\n O O15 1.0 0.7488910000000001 0.7488910000000001 0.874252 1.0000\n O O16 1.0 0.306232 0.693505 0.7490739999999999 1.0000\n O O17 1.0 0.7897520000000001 0.96946 0.939647 1.0000\n O O18 1.0 0.720609 0.529058 0.811821 1.0000\n O O19 1.0 0.439505 0.053700999999999985 0.630012 1.0000\n O O20 1.0 0.47026500000000004 0.27917900000000007 0.6879949999999999 1.0000\n O O21 1.0 0.5618199999999999 0.9468249999999999 0.876209 1.0000\n O O22 1.0 0.2511620000000001 0.2511620000000001 0.6231639999999999 1.0000\n O O23 1.0 0.220136 0.028973000000000016 0.31266 1.0000\n O O24 1.0 0.4714229999999999 0.279536 0.437059 1.0000\n O O25 1.0 0.528577 0.7204639999999999 0.562941 1.0000\n O O26 1.0 0.028973000000000002 0.220136 0.31266 1.0000\n O O27 1.0 0.19416499999999998 0.805835 0.4999999999999999 1.0000\n O O28 1.0 0.279536 0.471423 0.437059 1.0000\n O O29 1.0 0.8058349999999999 0.19416500000000006 0.4999999999999999 1.0000\n O O30 1.0 0.7798639999999997 0.9710269999999999 0.68734 1.0000\n O O31 1.0 0.7204639999999998 0.528577 0.562941 1.0000\n O O32 1.0 0.9710269999999994 0.779864 0.68734 1.0000\n O O33 1.0 0.030539999999999977 0.210248 0.060353 1.0000\n O O34 1.0 0.4709419999999999 0.279391 0.188179 1.0000\n O O35 1.0 0.05317500000000003 0.43818000000000007 0.123791 1.0000\n O O36 1.0 0.21024799999999996 0.030539999999999998 0.060353 1.0000\n O O37 1.0 0.43817999999999996 0.05317499999999999 0.123791 1.0000\n O O38 1.0 0.251109 0.251109 0.125748 1.0000\n O O39 1.0 0.27939099999999994 0.47094199999999997 0.188179 1.0000\n O O40 1.0 0.748838 0.748838 0.37683599999999995 1.0000\n O O41 1.0 0.9462989999999998 0.560495 0.36998799999999993 1.0000\n O O42 1.0 0.7794339999999998 0.970816 0.43744099999999997 1.0000\n O O43 1.0 0.30649499999999985 0.6937669999999998 0.250926 1.0000\n O O44 1.0 0.49992799999999993 0.499928 0.250233 1.0000\n O O45 1.0 0.5297349999999998 0.7208209999999999 0.312005 1.0000\n O O46 1.0 0.693767 0.306495 0.250926 1.0000\n O O47 1.0 0.9708159999999998 0.779434 0.43744099999999997 1.0000\n O O48 1.0 0.560495 0.946299 0.36998799999999993 1.0000\n O O49 1.0 0.720821 0.529735 0.312005 1.0000\n O O50 1.0 0.801412 0.19858800000000001 0.0 1.0000\n O O51 1.0 0.19858800000000001 0.8014119999999999 0.0 1.0000\n O O52 1.0 0.530004 0.720764 0.063039 1.0000\n O O53 1.0 0.7893089999999999 0.969405 0.180911 1.0000\n O O54 1.0 0.7207639999999997 0.530004 0.063039 1.0000\n O O55 1.0 0.9694049999999999 0.78931 0.180911 1.0000\n Bi Bi1 1.0 0.6883687920000001 0.3498302590000001 0.5477086129999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eeaaebc0-b64e-45bf-a5a3-f11e74dbaf45", "mp_id": "mp-1193261", "action_prompt": "Insert a Rg atom in the line between atoms at indices 7 and 11, and the inserted atom must be 0.23 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8Rg\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8 Rg1\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n Rg Rg1 1.0 0.09532521600000003 0.07578450799999999 0.39482493200000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba1ffd10-4709-4817-bcd0-4a3b55e76982", "mp_id": "mp-761166", "action_prompt": "Insert a Pt atom in the line between atoms at indices 2 and 8, and the inserted atom must be 1.93 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F6\n_chemical_formula_sum \"Li2 Fe2 F6\"\n_cell_length_a 5.26450736\n_cell_length_b 5.26450736\n_cell_length_c 5.58662632\n_cell_angle_alpha 62.53720544\n_cell_angle_beta 62.53720544\n_cell_angle_gamma 59.64166649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20461900000000008 0.69488 0.401292 1.0000\n Li Li2 1.0 0.6948800000000002 0.20461900000000002 0.901292 1.0000\n Fe Fe1 1.0 0.9907990000000001 0.49068199999999995 0.027398 1.0000\n Fe Fe2 1.0 0.49068200000000006 0.990799 0.527398 1.0000\n F F1 1.0 0.585266 0.395261 0.232564 1.0000\n F F2 1.0 0.2854190000000001 0.07613799999999998 0.244014 1.0000\n F F3 1.0 0.9096790000000001 0.7713429999999999 0.229965 1.0000\n F F4 1.0 0.07613799999999997 0.28541900000000003 0.744014 1.0000\n F F5 1.0 0.7713429999999992 0.909679 0.729965 1.0000\n F F6 1.0 0.39526099999999986 0.585266 0.7325639999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F6Pt\n_chemical_formula_sum \"Li2 Fe2 F6 Pt1\"\n_cell_length_a 5.26450736\n_cell_length_b 5.26450736\n_cell_length_c 5.58662632\n_cell_angle_alpha 62.53720544\n_cell_angle_beta 62.53720544\n_cell_angle_gamma 59.64166649999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.20461900000000008 0.69488 0.401292 1.0000\n Li Li2 1.0 0.6948800000000002 0.20461900000000002 0.901292 1.0000\n Fe Fe1 1.0 0.9907990000000001 0.49068199999999995 0.027398 1.0000\n Fe Fe2 1.0 0.49068200000000006 0.990799 0.527398 1.0000\n F F1 1.0 0.585266 0.395261 0.232564 1.0000\n F F2 1.0 0.2854190000000001 0.07613799999999998 0.244014 1.0000\n F F3 1.0 0.9096790000000001 0.7713429999999999 0.229965 1.0000\n F F4 1.0 0.07613799999999997 0.28541900000000003 0.744014 1.0000\n F F5 1.0 0.7713429999999992 0.909679 0.729965 1.0000\n F F6 1.0 0.39526099999999986 0.585266 0.7325639999999998 1.0000\n Pt Pt1 1.0 0.9021387759999998 0.6599567879999999 0.311235068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d03b9e16-a138-40f1-b951-69efc4e53299", "mp_id": "mp-690575", "action_prompt": "Insert a Th atom in the line between atoms at indices 14 and 16, and the inserted atom must be 2.95 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Ni2O12\n_chemical_formula_sum \"Nb4 Ni2 O12\"\n_cell_length_a 5.64998711\n_cell_length_b 5.64998711\n_cell_length_c 6.7760536899999995\n_cell_angle_alpha 88.35719593\n_cell_angle_beta 88.35719593\n_cell_angle_gamma 71.38183627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.38763100000000006 0.387631 0.283723 1.0000\n Nb Nb4 1.0 0.612369 0.612369 0.7162770000000003 1.0000\n Ni Ni1 1.0 0.24355999999999997 0.24356 0.6592130000000004 1.0000\n Ni Ni2 1.0 0.7564400000000001 0.75644 0.340787 1.0000\n O O1 1.0 0.8388300000000002 0.8388299999999999 0.732379 1.0000\n O O2 1.0 0.6858580000000001 0.314142 0.49999999999999994 1.0000\n O O3 1.0 0.3141419999999999 0.685858 0.49999999999999994 1.0000\n O O4 1.0 0.16117 0.16117 0.26762100000000005 1.0000\n O O5 1.0 0.40876799999999996 0.408768 0.828434 1.0000\n O O6 1.0 0.712832 0.09301399999999999 0.19220600000000002 1.0000\n O O7 1.0 0.093014 0.712832 0.19220600000000002 1.0000\n O O8 1.0 0.6777560000000001 0.677756 0.998182 1.0000\n O O9 1.0 0.3222439999999999 0.322244 0.001818 1.0000\n O O10 1.0 0.2871680000000001 0.9069859999999997 0.8077940000000003 1.0000\n O O11 1.0 0.9069859999999995 0.287168 0.8077940000000003 1.0000\n O O12 1.0 0.591232 0.591232 0.171566 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Ni2O12Th\n_chemical_formula_sum \"Nb4 Ni2 O12 Th1\"\n_cell_length_a 5.64998711\n_cell_length_b 5.64998711\n_cell_length_c 6.7760536899999995\n_cell_angle_alpha 88.35719593\n_cell_angle_beta 88.35719593\n_cell_angle_gamma 71.38183627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Nb Nb2 1.0 0.0 0.0 0.0 1.0000\n Nb Nb3 1.0 0.38763100000000006 0.387631 0.283723 1.0000\n Nb Nb4 1.0 0.612369 0.612369 0.7162770000000003 1.0000\n Ni Ni1 1.0 0.24355999999999997 0.24356 0.6592130000000004 1.0000\n Ni Ni2 1.0 0.7564400000000001 0.75644 0.340787 1.0000\n O O1 1.0 0.8388300000000002 0.8388299999999999 0.732379 1.0000\n O O2 1.0 0.6858580000000001 0.314142 0.49999999999999994 1.0000\n O O3 1.0 0.3141419999999999 0.685858 0.49999999999999994 1.0000\n O O4 1.0 0.16117 0.16117 0.26762100000000005 1.0000\n O O5 1.0 0.40876799999999996 0.408768 0.828434 1.0000\n O O6 1.0 0.712832 0.09301399999999999 0.19220600000000002 1.0000\n O O7 1.0 0.093014 0.712832 0.19220600000000002 1.0000\n O O8 1.0 0.6777560000000001 0.677756 0.998182 1.0000\n O O9 1.0 0.3222439999999999 0.322244 0.001818 1.0000\n O O10 1.0 0.2871680000000001 0.9069859999999997 0.8077940000000003 1.0000\n O O11 1.0 0.9069859999999995 0.287168 0.8077940000000003 1.0000\n O O12 1.0 0.591232 0.591232 0.171566 1.0000\n Th Th1 1.0 0.5906405779999998 0.30614411599999997 0.3717609840000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d97c1178-da84-4d84-8320-ef98a8984fb0", "mp_id": "mp-1272968", "action_prompt": "Insert a Se atom in the line between atoms at indices 4 and 2, and the inserted atom must be 1.45 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V4O8\n_chemical_formula_sum \"Na2 V4 O8\"\n_cell_length_a 5.19210069\n_cell_length_b 5.94416701\n_cell_length_c 6.629173150000001\n_cell_angle_alpha 116.63727697\n_cell_angle_beta 103.43049897\n_cell_angle_gamma 89.99560242\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.749983 0.6928420000000001 0.0035119999999999995 1.0000\n Na Na2 1.0 0.250069 0.31040600000000007 0.003519 1.0000\n V V1 1.0 0.753353 0.6198240000000002 0.49288899999999997 1.0000\n V V2 1.0 0.748303 0.127718 0.505947 1.0000\n V V3 1.0 0.248257 0.3783020000000001 0.505984 1.0000\n V V4 1.0 0.253422 0.8730950000000002 0.492735 1.0000\n O O1 1.0 0.034046 0.528639 0.31107 1.0000\n O O2 1.0 0.473737 0.2252910000000001 0.68917 1.0000\n O O3 1.0 0.97368 0.463816 0.689075 1.0000\n O O4 1.0 0.534112 0.782432 0.310953 1.0000\n O O5 1.0 0.46001000000000003 0.6968900000000001 0.674511 1.0000\n O O6 1.0 0.030511 0.05377 0.323017 1.0000\n O O7 1.0 0.530433 0.2693130000000001 0.323099 1.0000\n O O8 1.0 0.960085 0.977661 0.674518 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V4O8Se\n_chemical_formula_sum \"Na2 V4 O8 Se1\"\n_cell_length_a 5.19210069\n_cell_length_b 5.94416701\n_cell_length_c 6.629173150000001\n_cell_angle_alpha 116.63727697\n_cell_angle_beta 103.43049897\n_cell_angle_gamma 89.99560242\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.749983 0.6928420000000001 0.0035119999999999995 1.0000\n Na Na2 1.0 0.250069 0.31040600000000007 0.003519 1.0000\n V V1 1.0 0.753353 0.6198240000000002 0.49288899999999997 1.0000\n V V2 1.0 0.748303 0.127718 0.505947 1.0000\n V V3 1.0 0.248257 0.3783020000000001 0.505984 1.0000\n V V4 1.0 0.253422 0.8730950000000002 0.492735 1.0000\n O O1 1.0 0.034046 0.528639 0.31107 1.0000\n O O2 1.0 0.473737 0.2252910000000001 0.68917 1.0000\n O O3 1.0 0.97368 0.463816 0.689075 1.0000\n O O4 1.0 0.534112 0.782432 0.310953 1.0000\n O O5 1.0 0.46001000000000003 0.6968900000000001 0.674511 1.0000\n O O6 1.0 0.030511 0.05377 0.323017 1.0000\n O O7 1.0 0.530433 0.2693130000000001 0.323099 1.0000\n O O8 1.0 0.960085 0.977661 0.674518 1.0000\n Se Se1 1.0 0.4896928880000001 0.4937495160000001 0.49972459 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b9df572-a31d-4d3b-b2cd-2e6ebca1e6e9", "mp_id": "mp-1199536", "action_prompt": "Insert a Cr atom in the line between atoms at indices 5 and 13, and the inserted atom must be 0.56 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn4Mo4H24C8O16\n_chemical_formula_sum \"Sn4 Mo4 H24 C8 O16\"\n_cell_length_a 7.380515\n_cell_length_b 7.443991\n_cell_length_c 13.73188\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.725916 0.75 0.372653 1.0000\n Sn Sn2 1.0 0.774084 0.75 0.872653 1.0000\n Sn Sn3 1.0 0.2740839999999999 0.25 0.627347 1.0000\n Sn Sn4 1.0 0.22591599999999992 0.25 0.127347 1.0000\n Mo Mo1 1.0 0.565297 0.25 0.385501 1.0000\n Mo Mo2 1.0 0.934703 0.25 0.8855009999999999 1.0000\n Mo Mo3 1.0 0.434703 0.75 0.6144990000000001 1.0000\n Mo Mo4 1.0 0.065297 0.75 0.114499 1.0000\n H H1 1.0 0.966464 0.75 0.518422 1.0000\n H H2 1.0 0.533536 0.75 0.018422 1.0000\n H H3 1.0 0.033536 0.25 0.481578 1.0000\n H H4 1.0 0.466464 0.25 0.9815779999999998 1.0000\n H H5 1.0 0.05917499999999999 0.870691 0.416412 1.0000\n H H6 1.0 0.440825 0.629309 0.916412 1.0000\n H H7 1.0 0.940825 0.370691 0.583588 1.0000\n H H8 1.0 0.5591749999999998 0.129309 0.083588 1.0000\n H H9 1.0 0.940825 0.129309 0.583588 1.0000\n H H10 1.0 0.5591749999999998 0.370691 0.083588 1.0000\n H H11 1.0 0.05917499999999999 0.629309 0.416412 1.0000\n H H12 1.0 0.440825 0.870691 0.916412 1.0000\n H H13 1.0 0.3843119999999998 0.75 0.311651 1.0000\n H H14 1.0 0.115688 0.75 0.811651 1.0000\n H H15 1.0 0.6156879999999998 0.25 0.688349 1.0000\n H H16 1.0 0.884312 0.25 0.188349 1.0000\n H H17 1.0 0.521213 0.629154 0.225312 1.0000\n H H18 1.0 0.978787 0.870846 0.725312 1.0000\n H H19 1.0 0.478787 0.129154 0.774688 1.0000\n H H20 1.0 0.021213 0.370846 0.274688 1.0000\n H H21 1.0 0.478787 0.370846 0.774688 1.0000\n H H22 1.0 0.021213 0.129154 0.274688 1.0000\n H H23 1.0 0.521213 0.870846 0.225312 1.0000\n H H24 1.0 0.978787 0.629154 0.725312 1.0000\n C C1 1.0 0.9861759999999999 0.75 0.43942799999999993 1.0000\n C C2 1.0 0.513824 0.75 0.939428 1.0000\n C C3 1.0 0.013824 0.25 0.560572 1.0000\n C C4 1.0 0.486176 0.25 0.060572 1.0000\n C C5 1.0 0.511094 0.75 0.270145 1.0000\n C C6 1.0 0.988906 0.75 0.770145 1.0000\n C C7 1.0 0.48890599999999995 0.25 0.729855 1.0000\n C C8 1.0 0.011094 0.25 0.229855 1.0000\n O O1 1.0 0.7057659999999999 0.448146 0.382357 1.0000\n O O2 1.0 0.794234 0.051854 0.882357 1.0000\n O O3 1.0 0.294234 0.948146 0.617643 1.0000\n O O4 1.0 0.205766 0.5518539999999998 0.117643 1.0000\n O O5 1.0 0.294234 0.5518539999999998 0.617643 1.0000\n O O6 1.0 0.205766 0.948146 0.117643 1.0000\n O O7 1.0 0.7057659999999999 0.051854 0.382357 1.0000\n O O8 1.0 0.794234 0.448146 0.882357 1.0000\n O O9 1.0 0.432571 0.25 0.496491 1.0000\n O O10 1.0 0.067429 0.25 0.996491 1.0000\n O O11 1.0 0.5674289999999999 0.75 0.503509 1.0000\n O O12 1.0 0.932571 0.75 0.003509 1.0000\n O O13 1.0 0.41958199999999984 0.25 0.283318 1.0000\n O O14 1.0 0.080418 0.25 0.783318 1.0000\n O O15 1.0 0.580418 0.75 0.716682 1.0000\n O O16 1.0 0.919582 0.75 0.216682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn4Mo4H24C8O16Cr\n_chemical_formula_sum \"Sn4 Mo4 H24 C8 O16 Cr1\"\n_cell_length_a 7.380515\n_cell_length_b 7.443991\n_cell_length_c 13.73188\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.725916 0.75 0.372653 1.0000\n Sn Sn2 1.0 0.774084 0.75 0.872653 1.0000\n Sn Sn3 1.0 0.2740839999999999 0.25 0.627347 1.0000\n Sn Sn4 1.0 0.22591599999999992 0.25 0.127347 1.0000\n Mo Mo1 1.0 0.565297 0.25 0.385501 1.0000\n Mo Mo2 1.0 0.934703 0.25 0.8855009999999999 1.0000\n Mo Mo3 1.0 0.434703 0.75 0.6144990000000001 1.0000\n Mo Mo4 1.0 0.065297 0.75 0.114499 1.0000\n H H1 1.0 0.966464 0.75 0.518422 1.0000\n H H2 1.0 0.533536 0.75 0.018422 1.0000\n H H3 1.0 0.033536 0.25 0.481578 1.0000\n H H4 1.0 0.466464 0.25 0.9815779999999998 1.0000\n H H5 1.0 0.05917499999999999 0.870691 0.416412 1.0000\n H H6 1.0 0.440825 0.629309 0.916412 1.0000\n H H7 1.0 0.940825 0.370691 0.583588 1.0000\n H H8 1.0 0.5591749999999998 0.129309 0.083588 1.0000\n H H9 1.0 0.940825 0.129309 0.583588 1.0000\n H H10 1.0 0.5591749999999998 0.370691 0.083588 1.0000\n H H11 1.0 0.05917499999999999 0.629309 0.416412 1.0000\n H H12 1.0 0.440825 0.870691 0.916412 1.0000\n H H13 1.0 0.3843119999999998 0.75 0.311651 1.0000\n H H14 1.0 0.115688 0.75 0.811651 1.0000\n H H15 1.0 0.6156879999999998 0.25 0.688349 1.0000\n H H16 1.0 0.884312 0.25 0.188349 1.0000\n H H17 1.0 0.521213 0.629154 0.225312 1.0000\n H H18 1.0 0.978787 0.870846 0.725312 1.0000\n H H19 1.0 0.478787 0.129154 0.774688 1.0000\n H H20 1.0 0.021213 0.370846 0.274688 1.0000\n H H21 1.0 0.478787 0.370846 0.774688 1.0000\n H H22 1.0 0.021213 0.129154 0.274688 1.0000\n H H23 1.0 0.521213 0.870846 0.225312 1.0000\n H H24 1.0 0.978787 0.629154 0.725312 1.0000\n C C1 1.0 0.9861759999999999 0.75 0.43942799999999993 1.0000\n C C2 1.0 0.513824 0.75 0.939428 1.0000\n C C3 1.0 0.013824 0.25 0.560572 1.0000\n C C4 1.0 0.486176 0.25 0.060572 1.0000\n C C5 1.0 0.511094 0.75 0.270145 1.0000\n C C6 1.0 0.988906 0.75 0.770145 1.0000\n C C7 1.0 0.48890599999999995 0.25 0.729855 1.0000\n C C8 1.0 0.011094 0.25 0.229855 1.0000\n O O1 1.0 0.7057659999999999 0.448146 0.382357 1.0000\n O O2 1.0 0.794234 0.051854 0.882357 1.0000\n O O3 1.0 0.294234 0.948146 0.617643 1.0000\n O O4 1.0 0.205766 0.5518539999999998 0.117643 1.0000\n O O5 1.0 0.294234 0.5518539999999998 0.617643 1.0000\n O O6 1.0 0.205766 0.948146 0.117643 1.0000\n O O7 1.0 0.7057659999999999 0.051854 0.382357 1.0000\n O O8 1.0 0.794234 0.448146 0.882357 1.0000\n O O9 1.0 0.432571 0.25 0.496491 1.0000\n O O10 1.0 0.067429 0.25 0.996491 1.0000\n O O11 1.0 0.5674289999999999 0.75 0.503509 1.0000\n O O12 1.0 0.932571 0.75 0.003509 1.0000\n O O13 1.0 0.41958199999999984 0.25 0.283318 1.0000\n O O14 1.0 0.080418 0.25 0.783318 1.0000\n O O15 1.0 0.580418 0.75 0.716682 1.0000\n O O16 1.0 0.919582 0.75 0.216682 1.0000\n Cr Cr1 1.0 0.874449884 0.296275698 0.8892721419999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f81cbae-09ec-45fd-b6c6-3d8c305d6bfc", "mp_id": "mp-558119", "action_prompt": "Insert a Ho atom in the line between atoms at indices 8 and 44, and the inserted atom must be 1.79 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu16Mo16O44\n_chemical_formula_sum \"Lu16 Mo16 O44\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu16Mo16O44Ho\n_chemical_formula_sum \"Lu16 Mo16 O44 Ho1\"\n_cell_length_a 5.668748\n_cell_length_b 10.6688185\n_cell_length_c 15.86257151\n_cell_angle_alpha 90.49133601\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.0 0.8990129999999998 0.768757 1.0000\n Lu Lu2 1.0 0.0 0.3932969999999999 0.420053 1.0000\n Lu Lu3 1.0 0.0 0.40467299999999995 0.737882 1.0000\n Lu Lu4 1.0 0.49999999999999994 0.318072 0.276546 1.0000\n Lu Lu5 1.0 0.49999999999999994 0.075284 0.09832 1.0000\n Lu Lu6 1.0 0.49999999999999994 0.9247159999999998 0.9016800000000004 1.0000\n Lu Lu7 1.0 0.0 0.606703 0.5799470000000003 1.0000\n Lu Lu8 1.0 0.49999999999999994 0.6819279999999998 0.723454 1.0000\n Lu Lu9 1.0 0.49999999999999994 0.578194 0.400915 1.0000\n Lu Lu10 1.0 0.0 0.100987 0.231243 1.0000\n Lu Lu11 1.0 0.0 0.887755 0.077024 1.0000\n Lu Lu12 1.0 0.49999999999999994 0.18115699999999998 0.775492 1.0000\n Lu Lu13 1.0 0.0 0.11224499999999998 0.922976 1.0000\n Lu Lu14 1.0 0.49999999999999994 0.818843 0.224508 1.0000\n Lu Lu15 1.0 0.49999999999999994 0.42180599999999996 0.599085 1.0000\n Lu Lu16 1.0 0.0 0.5953269999999999 0.262118 1.0000\n Mo Mo1 1.0 0.0 0.414167 0.9385420000000003 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.402261 0.928218 1.0000\n Mo Mo3 1.0 0.27444 0.6363789999999999 0.914403 1.0000\n Mo Mo4 1.0 0.0 0.905098 0.567627 1.0000\n Mo Mo5 1.0 0.228412 0.8598579999999999 0.410335 1.0000\n Mo Mo6 1.0 0.0 0.585833 0.061458 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.095729 0.429955 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.9042709999999998 0.570045 1.0000\n Mo Mo9 1.0 0.27444 0.36362099999999997 0.085597 1.0000\n Mo Mo10 1.0 0.771588 0.8598579999999999 0.410335 1.0000\n Mo Mo11 1.0 0.49999999999999994 0.5977389999999999 0.071782 1.0000\n Mo Mo12 1.0 0.7255599999999999 0.36362099999999997 0.085597 1.0000\n Mo Mo13 1.0 0.7255599999999999 0.6363789999999999 0.914403 1.0000\n Mo Mo14 1.0 0.771588 0.140142 0.589665 1.0000\n Mo Mo15 1.0 0.0 0.09490199999999997 0.432373 1.0000\n Mo Mo16 1.0 0.228412 0.140142 0.589665 1.0000\n O O1 1.0 0.751315 0.537109 0.6728130000000003 1.0000\n O O2 1.0 0.248887 0.038307999999999995 0.8287640000000003 1.0000\n O O3 1.0 0.24925299999999997 0.4999999999999998 0.49999999999999994 1.0000\n O O4 1.0 0.49999999999999994 0.7508409999999999 0.9865240000000003 1.0000\n O O5 1.0 0.266394 0.22317599999999996 0.17478 1.0000\n O O6 1.0 0.0 0.546733 0.844222 1.0000\n O O7 1.0 0.23762700000000003 0.693125 0.141012 1.0000\n O O8 1.0 0.733606 0.22317599999999996 0.17478 1.0000\n O O9 1.0 0.24522500000000003 0.0 0.0 1.0000\n O O10 1.0 0.49999999999999994 0.23864299999999997 0.5255320000000003 1.0000\n O O11 1.0 0.7623729999999999 0.693125 0.141012 1.0000\n O O12 1.0 0.49999999999999994 0.05443 0.660703 1.0000\n O O13 1.0 0.49999999999999994 0.24915899999999996 0.013476 1.0000\n O O14 1.0 0.49999999999999994 0.94557 0.339297 1.0000\n O O15 1.0 0.0 0.038008 0.665362 1.0000\n O O16 1.0 0.0 0.24766499999999994 0.517362 1.0000\n O O17 1.0 0.754775 0.0 0.0 1.0000\n O O18 1.0 0.0 0.264143 0.021542 1.0000\n O O19 1.0 0.49999999999999994 0.45967399999999997 0.167852 1.0000\n O O20 1.0 0.244688 0.196202 0.3573160000000001 1.0000\n O O21 1.0 0.248887 0.961692 0.17123600000000008 1.0000\n O O22 1.0 0.23762700000000003 0.306875 0.858988 1.0000\n O O23 1.0 0.733606 0.776824 0.82522 1.0000\n O O24 1.0 0.24868499999999996 0.46289099999999994 0.32718700000000017 1.0000\n O O25 1.0 0.751113 0.961692 0.17123600000000008 1.0000\n O O26 1.0 0.49999999999999994 0.540326 0.832148 1.0000\n O O27 1.0 0.0 0.9619919999999998 0.334638 1.0000\n O O28 1.0 0.0 0.4532669999999999 0.155778 1.0000\n O O29 1.0 0.751315 0.46289099999999994 0.32718700000000017 1.0000\n O O30 1.0 0.7623729999999999 0.306875 0.858988 1.0000\n O O31 1.0 0.738967 0.279642 0.678823 1.0000\n O O32 1.0 0.755312 0.196202 0.3573160000000001 1.0000\n O O33 1.0 0.261034 0.279642 0.678823 1.0000\n O O34 1.0 0.750747 0.4999999999999998 0.49999999999999994 1.0000\n O O35 1.0 0.24868499999999996 0.537109 0.6728130000000003 1.0000\n O O36 1.0 0.261034 0.720358 0.321177 1.0000\n O O37 1.0 0.266394 0.776824 0.82522 1.0000\n O O38 1.0 0.0 0.735857 0.978458 1.0000\n O O39 1.0 0.738967 0.720358 0.321177 1.0000\n O O40 1.0 0.244688 0.8037979999999998 0.642683 1.0000\n O O41 1.0 0.755312 0.8037979999999998 0.642683 1.0000\n O O42 1.0 0.49999999999999994 0.7613569999999998 0.47446800000000017 1.0000\n O O43 1.0 0.0 0.752335 0.482638 1.0000\n O O44 1.0 0.751113 0.038307999999999995 0.8287640000000003 1.0000\n Ho Ho1 1.0 0.49999999999999994 0.4946191099999999 0.302505494 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8579ea09-2657-4e87-84a9-1b1bd5e74199", "mp_id": "mp-758218", "action_prompt": "Insert a Yb atom in the line between atoms at indices 8 and 33, and the inserted atom must be 1.29 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti4P8O28\n_chemical_formula_sum \"Li4 Ti4 P8 O28\"\n_cell_length_a 5.179646\n_cell_length_b 8.678552\n_cell_length_c 13.48411447\n_cell_angle_alpha 62.84568576\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23759600000000003 0.558878 0.8046990000000002 1.0000\n Li Li2 1.0 0.737596 0.4411220000000001 0.695301 1.0000\n Li Li3 1.0 0.262404 0.558878 0.304699 1.0000\n Li Li4 1.0 0.762404 0.441122 0.195301 1.0000\n Ti Ti1 1.0 0.264723 0.736153 0.5290660000000001 1.0000\n Ti Ti2 1.0 0.764723 0.26384700000000005 0.9709340000000001 1.0000\n Ti Ti3 1.0 0.235277 0.7361530000000002 0.029066000000000005 1.0000\n Ti Ti4 1.0 0.735277 0.263847 0.470934 1.0000\n P P1 1.0 0.7414 0.8279800000000004 0.647855 1.0000\n P P2 1.0 0.279791 0.31731400000000015 0.11605500000000003 1.0000\n P P3 1.0 0.2414 0.17202000000000003 0.852145 1.0000\n P P4 1.0 0.220209 0.31731400000000004 0.616055 1.0000\n P P5 1.0 0.779791 0.682686 0.38394500000000004 1.0000\n P P6 1.0 0.7586 0.82798 0.147855 1.0000\n P P7 1.0 0.720209 0.6826860000000001 0.8839450000000002 1.0000\n P P8 1.0 0.2586 0.17202000000000006 0.352145 1.0000\n O O1 1.0 0.474801 0.7427140000000001 0.6596750000000001 1.0000\n O O2 1.0 0.954891 0.7119580000000001 0.639146 1.0000\n O O3 1.0 0.7933529999999999 0.522135 0.8686230000000001 1.0000\n O O4 1.0 0.569513 0.315969 0.09202800000000003 1.0000\n O O5 1.0 0.217087 0.157676 0.23747800000000002 1.0000\n O O6 1.0 0.10736599999999999 0.290967 0.03474900000000001 1.0000\n O O7 1.0 0.242389 0.9855679999999999 0.4426930000000001 1.0000\n O O8 1.0 0.293353 0.4778650000000001 0.631377 1.0000\n O O9 1.0 0.454891 0.2880419999999999 0.8608540000000001 1.0000\n O O10 1.0 0.974801 0.257286 0.840325 1.0000\n O O11 1.0 0.742389 0.01443199999999999 0.05730700000000001 1.0000\n O O12 1.0 0.930487 0.3159689999999999 0.5920280000000001 1.0000\n O O13 1.0 0.607366 0.7090330000000006 0.465251 1.0000\n O O14 1.0 0.717087 0.842324 0.26252200000000003 1.0000\n O O15 1.0 0.282913 0.15767600000000004 0.737478 1.0000\n O O16 1.0 0.3926339999999999 0.2909669999999999 0.5347490000000001 1.0000\n O O17 1.0 0.069513 0.6840309999999998 0.407972 1.0000\n O O18 1.0 0.257611 0.9855679999999999 0.9426930000000002 1.0000\n O O19 1.0 0.025198999999999996 0.7427140000000001 0.159675 1.0000\n O O20 1.0 0.545109 0.711958 0.13914600000000002 1.0000\n O O21 1.0 0.706647 0.5221350000000001 0.368623 1.0000\n O O22 1.0 0.757611 0.014432000000000028 0.557307 1.0000\n O O23 1.0 0.8926340000000001 0.7090330000000005 0.9652510000000001 1.0000\n O O24 1.0 0.7829129999999999 0.8423239999999997 0.7625220000000001 1.0000\n O O25 1.0 0.430487 0.684031 0.907972 1.0000\n O O26 1.0 0.206647 0.477865 0.131377 1.0000\n O O27 1.0 0.045109 0.288042 0.360854 1.0000\n O O28 1.0 0.525199 0.2572860000000001 0.340325 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti4P8O28Yb\n_chemical_formula_sum \"Li4 Ti4 P8 O28 Yb1\"\n_cell_length_a 5.179646\n_cell_length_b 8.678552\n_cell_length_c 13.48411447\n_cell_angle_alpha 62.84568576\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23759600000000003 0.558878 0.8046990000000002 1.0000\n Li Li2 1.0 0.737596 0.4411220000000001 0.695301 1.0000\n Li Li3 1.0 0.262404 0.558878 0.304699 1.0000\n Li Li4 1.0 0.762404 0.441122 0.195301 1.0000\n Ti Ti1 1.0 0.264723 0.736153 0.5290660000000001 1.0000\n Ti Ti2 1.0 0.764723 0.26384700000000005 0.9709340000000001 1.0000\n Ti Ti3 1.0 0.235277 0.7361530000000002 0.029066000000000005 1.0000\n Ti Ti4 1.0 0.735277 0.263847 0.470934 1.0000\n P P1 1.0 0.7414 0.8279800000000004 0.647855 1.0000\n P P2 1.0 0.279791 0.31731400000000015 0.11605500000000003 1.0000\n P P3 1.0 0.2414 0.17202000000000003 0.852145 1.0000\n P P4 1.0 0.220209 0.31731400000000004 0.616055 1.0000\n P P5 1.0 0.779791 0.682686 0.38394500000000004 1.0000\n P P6 1.0 0.7586 0.82798 0.147855 1.0000\n P P7 1.0 0.720209 0.6826860000000001 0.8839450000000002 1.0000\n P P8 1.0 0.2586 0.17202000000000006 0.352145 1.0000\n O O1 1.0 0.474801 0.7427140000000001 0.6596750000000001 1.0000\n O O2 1.0 0.954891 0.7119580000000001 0.639146 1.0000\n O O3 1.0 0.7933529999999999 0.522135 0.8686230000000001 1.0000\n O O4 1.0 0.569513 0.315969 0.09202800000000003 1.0000\n O O5 1.0 0.217087 0.157676 0.23747800000000002 1.0000\n O O6 1.0 0.10736599999999999 0.290967 0.03474900000000001 1.0000\n O O7 1.0 0.242389 0.9855679999999999 0.4426930000000001 1.0000\n O O8 1.0 0.293353 0.4778650000000001 0.631377 1.0000\n O O9 1.0 0.454891 0.2880419999999999 0.8608540000000001 1.0000\n O O10 1.0 0.974801 0.257286 0.840325 1.0000\n O O11 1.0 0.742389 0.01443199999999999 0.05730700000000001 1.0000\n O O12 1.0 0.930487 0.3159689999999999 0.5920280000000001 1.0000\n O O13 1.0 0.607366 0.7090330000000006 0.465251 1.0000\n O O14 1.0 0.717087 0.842324 0.26252200000000003 1.0000\n O O15 1.0 0.282913 0.15767600000000004 0.737478 1.0000\n O O16 1.0 0.3926339999999999 0.2909669999999999 0.5347490000000001 1.0000\n O O17 1.0 0.069513 0.6840309999999998 0.407972 1.0000\n O O18 1.0 0.257611 0.9855679999999999 0.9426930000000002 1.0000\n O O19 1.0 0.025198999999999996 0.7427140000000001 0.159675 1.0000\n O O20 1.0 0.545109 0.711958 0.13914600000000002 1.0000\n O O21 1.0 0.706647 0.5221350000000001 0.368623 1.0000\n O O22 1.0 0.757611 0.014432000000000028 0.557307 1.0000\n O O23 1.0 0.8926340000000001 0.7090330000000005 0.9652510000000001 1.0000\n O O24 1.0 0.7829129999999999 0.8423239999999997 0.7625220000000001 1.0000\n O O25 1.0 0.430487 0.684031 0.907972 1.0000\n O O26 1.0 0.206647 0.477865 0.131377 1.0000\n O O27 1.0 0.045109 0.288042 0.360854 1.0000\n O O28 1.0 0.525199 0.2572860000000001 0.340325 1.0000\n Yb Yb1 1.0 0.6257744289999999 0.8656435320000001 0.7183212820000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "653d2ffd-8031-4fa9-a531-49ae323633e4", "mp_id": "mp-557992", "action_prompt": "Insert a Cm atom in the line between atoms at indices 21 and 20, and the inserted atom must be 2.58 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4Te4Cl4O12\n_chemical_formula_sum \"In4 Te4 Cl4 O12\"\n_cell_length_a 7.031733\n_cell_length_b 7.196003\n_cell_length_c 8.64328525\n_cell_angle_alpha 77.23700394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.750008 0.797008 0.322876 1.0000\n In In2 1.0 0.2499919999999999 0.20299200000000006 0.677124 1.0000\n In In3 1.0 0.250008 0.7029920000000004 0.677124 1.0000\n In In4 1.0 0.749992 0.297008 0.322876 1.0000\n Te Te1 1.0 0.725756 0.946748 0.699674 1.0000\n Te Te2 1.0 0.225756 0.5532519999999997 0.300326 1.0000\n Te Te3 1.0 0.774244 0.446748 0.699674 1.0000\n Te Te4 1.0 0.274244 0.053252 0.300326 1.0000\n Cl Cl1 1.0 0.707008 0.6061160000000001 0.102612 1.0000\n Cl Cl2 1.0 0.2929919999999999 0.39388400000000007 0.897388 1.0000\n Cl Cl3 1.0 0.792992 0.106116 0.102612 1.0000\n Cl Cl4 1.0 0.20700799999999991 0.893884 0.897388 1.0000\n O O1 1.0 0.7777619999999997 0.0073740000000000056 0.472342 1.0000\n O O2 1.0 0.446452 0.256172 0.315288 1.0000\n O O3 1.0 0.05354799999999999 0.756172 0.315288 1.0000\n O O4 1.0 0.553335 0.156935 0.687414 1.0000\n O O5 1.0 0.946665 0.656935 0.687414 1.0000\n O O6 1.0 0.053335 0.343065 0.312586 1.0000\n O O7 1.0 0.446665 0.8430650000000001 0.312586 1.0000\n O O8 1.0 0.553548 0.743828 0.684712 1.0000\n O O9 1.0 0.7222379999999997 0.507374 0.472342 1.0000\n O O10 1.0 0.2222379999999999 0.9926260000000001 0.527658 1.0000\n O O11 1.0 0.277762 0.49262600000000006 0.527658 1.0000\n O O12 1.0 0.946452 0.243828 0.684712 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4Te4Cl4O12Cm\n_chemical_formula_sum \"In4 Te4 Cl4 O12 Cm1\"\n_cell_length_a 7.031733\n_cell_length_b 7.196003\n_cell_length_c 8.64328525\n_cell_angle_alpha 77.23700394\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.750008 0.797008 0.322876 1.0000\n In In2 1.0 0.2499919999999999 0.20299200000000006 0.677124 1.0000\n In In3 1.0 0.250008 0.7029920000000004 0.677124 1.0000\n In In4 1.0 0.749992 0.297008 0.322876 1.0000\n Te Te1 1.0 0.725756 0.946748 0.699674 1.0000\n Te Te2 1.0 0.225756 0.5532519999999997 0.300326 1.0000\n Te Te3 1.0 0.774244 0.446748 0.699674 1.0000\n Te Te4 1.0 0.274244 0.053252 0.300326 1.0000\n Cl Cl1 1.0 0.707008 0.6061160000000001 0.102612 1.0000\n Cl Cl2 1.0 0.2929919999999999 0.39388400000000007 0.897388 1.0000\n Cl Cl3 1.0 0.792992 0.106116 0.102612 1.0000\n Cl Cl4 1.0 0.20700799999999991 0.893884 0.897388 1.0000\n O O1 1.0 0.7777619999999997 0.0073740000000000056 0.472342 1.0000\n O O2 1.0 0.446452 0.256172 0.315288 1.0000\n O O3 1.0 0.05354799999999999 0.756172 0.315288 1.0000\n O O4 1.0 0.553335 0.156935 0.687414 1.0000\n O O5 1.0 0.946665 0.656935 0.687414 1.0000\n O O6 1.0 0.053335 0.343065 0.312586 1.0000\n O O7 1.0 0.446665 0.8430650000000001 0.312586 1.0000\n O O8 1.0 0.553548 0.743828 0.684712 1.0000\n O O9 1.0 0.7222379999999997 0.507374 0.472342 1.0000\n O O10 1.0 0.2222379999999999 0.9926260000000001 0.527658 1.0000\n O O11 1.0 0.277762 0.49262600000000006 0.527658 1.0000\n O O12 1.0 0.946452 0.243828 0.684712 1.0000\n Cm Cm1 1.0 0.47773799999999983 0.744662228 0.4993915239999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5bc6c7eb-91bf-41d4-a824-5e42ca36a4d2", "mp_id": "mp-20817", "action_prompt": "Insert a Fr atom in the line between atoms at indices 10 and 5, and the inserted atom must be 2.05 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4Pt4Se4\n_chemical_formula_sum \"Ge4 Pt4 Se4\"\n_cell_length_a 6.02894882\n_cell_length_b 6.05269499\n_cell_length_c 6.11051989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.88147527 0.88247616 0.37477802 1.0000\n Ge Ge2 1.0 0.88147527 0.38247616 0.62522198 1.0000\n Ge Ge3 1.0 0.38147527 0.61752384 0.37477802 1.0000\n Ge Ge4 1.0 0.38147527 0.11752484 0.62522198 1.0000\n Pt Pt1 1.0 0.00253165 0.50935953 0.26019834 1.0000\n Pt Pt2 1.0 0.50253165 0.49064047 0.73980166 1.0000\n Pt Pt3 1.0 0.50253165 0.99064047 0.26019834 1.0000\n Pt Pt4 1.0 0.00253165 0.00935953 0.73980166 1.0000\n Se Se1 1.0 0.11409208 0.61668083 0.86326167 1.0000\n Se Se2 1.0 0.11409208 0.11668082999999999 0.13673833 1.0000\n Se Se3 1.0 0.61409208 0.88331917 0.86326167 1.0000\n Se Se4 1.0 0.61409208 0.38331917 0.13673833 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4Pt4Se4Fr\n_chemical_formula_sum \"Ge4 Pt4 Se4 Fr1\"\n_cell_length_a 6.02894882\n_cell_length_b 6.05269499\n_cell_length_c 6.11051989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.88147527 0.88247616 0.37477802 1.0000\n Ge Ge2 1.0 0.88147527 0.38247616 0.62522198 1.0000\n Ge Ge3 1.0 0.38147527 0.61752384 0.37477802 1.0000\n Ge Ge4 1.0 0.38147527 0.11752484 0.62522198 1.0000\n Pt Pt1 1.0 0.00253165 0.50935953 0.26019834 1.0000\n Pt Pt2 1.0 0.50253165 0.49064047 0.73980166 1.0000\n Pt Pt3 1.0 0.50253165 0.99064047 0.26019834 1.0000\n Pt Pt4 1.0 0.00253165 0.00935953 0.73980166 1.0000\n Se Se1 1.0 0.11409208 0.61668083 0.86326167 1.0000\n Se Se2 1.0 0.11409208 0.11668082999999999 0.13673833 1.0000\n Se Se3 1.0 0.61409208 0.88331917 0.86326167 1.0000\n Se Se4 1.0 0.61409208 0.38331917 0.13673833 1.0000\n Fr Fr1 1.0 0.52573621944 0.5723176396 0.7654813420800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53650f0d-1a3b-45e0-981a-5f59ca46c510", "mp_id": "mp-1027923", "action_prompt": "Insert a Cn atom in the line between atoms at indices 14 and 2, and the inserted atom must be 1.11 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrMg14Zr\n_chemical_formula_sum \"Sr1 Mg14 Zr1\"\n_cell_length_a 6.57608356\n_cell_length_b 6.61396989\n_cell_length_c 10.42359233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19076941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.16264501999999992 0.83132201 0.125 1.0000\n Mg Mg1 1.0 0.16398024 0.33198962 0.625 1.0000\n Mg Mg2 1.0 0.16708420000000018 0.8335416000000001 0.625 1.0000\n Mg Mg3 1.0 0.6643547000000001 0.33178944 0.125 1.0000\n Mg Mg4 1.0 0.6676224500000002 0.32975423 0.625 1.0000\n Mg Mg5 1.0 0.6643547000000001 0.83256427 0.125 1.0000\n Mg Mg6 1.0 0.6676224500000002 0.83786722 0.625 1.0000\n Mg Mg7 1.0 0.33403654 0.17685874000000004 0.3840809700000001 1.0000\n Mg Mg8 1.0 0.33403654 0.17685874000000004 0.8659190300000001 1.0000\n Mg Mg9 1.0 0.33403654 0.6571788 0.3840809700000001 1.0000\n Mg Mg10 1.0 0.33403654 0.6571788 0.8659190300000001 1.0000\n Mg Mg11 1.0 0.8381425600000001 0.16907178 0.36924214 1.0000\n Mg Mg12 1.0 0.8381425600000001 0.16907178 0.8807578600000001 1.0000\n Mg Mg13 1.0 0.81875413 0.6593775600000001 0.38707665 1.0000\n Mg Mg14 1.0 0.81875413 0.6593775600000001 0.8629233500000001 1.0000\n Zr Zr1 1.0 0.19239669 0.34619785 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrMg14ZrCn\n_chemical_formula_sum \"Sr1 Mg14 Zr1 Cn1\"\n_cell_length_a 6.57608356\n_cell_length_b 6.61396989\n_cell_length_c 10.42359233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19076941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.16264501999999992 0.83132201 0.125 1.0000\n Mg Mg1 1.0 0.16398024 0.33198962 0.625 1.0000\n Mg Mg2 1.0 0.16708420000000018 0.8335416000000001 0.625 1.0000\n Mg Mg3 1.0 0.6643547000000001 0.33178944 0.125 1.0000\n Mg Mg4 1.0 0.6676224500000002 0.32975423 0.625 1.0000\n Mg Mg5 1.0 0.6643547000000001 0.83256427 0.125 1.0000\n Mg Mg6 1.0 0.6676224500000002 0.83786722 0.625 1.0000\n Mg Mg7 1.0 0.33403654 0.17685874000000004 0.3840809700000001 1.0000\n Mg Mg8 1.0 0.33403654 0.17685874000000004 0.8659190300000001 1.0000\n Mg Mg9 1.0 0.33403654 0.6571788 0.3840809700000001 1.0000\n Mg Mg10 1.0 0.33403654 0.6571788 0.8659190300000001 1.0000\n Mg Mg11 1.0 0.8381425600000001 0.16907178 0.36924214 1.0000\n Mg Mg12 1.0 0.8381425600000001 0.16907178 0.8807578600000001 1.0000\n Mg Mg13 1.0 0.81875413 0.6593775600000001 0.38707665 1.0000\n Mg Mg14 1.0 0.81875413 0.6593775600000001 0.8629233500000001 1.0000\n Zr Zr1 1.0 0.19239669 0.34619785 0.125 1.0000\n Cn Cn1 1.0 0.6884201440000001 0.6942103680000001 0.8153386800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db6db3a3-043a-4b8a-bd2b-725deb68fff3", "mp_id": "mp-669334", "action_prompt": "Insert a Pu atom in the line between atoms at indices 18 and 3, and the inserted atom must be 15.17 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd15I30\n_chemical_formula_sum \"Cd15 I30\"\n_cell_length_a 4.34447773\n_cell_length_b 4.34447773\n_cell_length_c 110.424958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999586\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.333333 0.666667 0.216676 1.0000\n Cd Cd2 1.0 0.333333 0.666667 0.8166690000000002 1.0000\n Cd Cd3 1.0 0.0 0.0 0.483339 1.0000\n Cd Cd4 1.0 0.333333 0.666667 0.016666 1.0000\n Cd Cd5 1.0 0.333333 0.666667 0.350004 1.0000\n Cd Cd6 1.0 0.333333 0.666667 0.616665 1.0000\n Cd Cd7 1.0 0.333333 0.666667 0.883341 1.0000\n Cd Cd8 1.0 0.0 0.0 0.683316 1.0000\n Cd Cd9 1.0 0.333333 0.666667 0.550012 1.0000\n Cd Cd10 1.0 0.333333 0.666667 0.41665800000000003 1.0000\n Cd Cd11 1.0 0.0 0.0 0.083321 1.0000\n Cd Cd12 1.0 0.0 0.0 0.283332 1.0000\n Cd Cd13 1.0 0.333333 0.666667 0.149995 1.0000\n Cd Cd14 1.0 0.0 0.0 0.949993 1.0000\n Cd Cd15 1.0 0.333333 0.666667 0.749992 1.0000\n I I1 1.0 0.0 0.0 0.734329 1.0000\n I I2 1.0 0.666667 0.333333 0.432319 1.0000\n I I3 1.0 0.0 0.0 0.20101500000000003 1.0000\n I I4 1.0 0.333333 0.666667 0.667649 1.0000\n I I5 1.0 0.333333 0.666667 0.267661 1.0000\n I I6 1.0 0.666667 0.333333 0.565676 1.0000\n I I7 1.0 0.0 0.0 0.8676820000000002 1.0000\n I I8 1.0 0.666667 0.333333 0.23234 1.0000\n I I9 1.0 0.0 0.0 0.534349 1.0000\n I I10 1.0 0.666667 0.333333 0.899007 1.0000\n I I11 1.0 0.0 0.0 0.601008 1.0000\n I I12 1.0 0.666667 0.333333 0.96566 1.0000\n I I13 1.0 0.666667 0.333333 0.698982 1.0000\n I I14 1.0 0.0 0.0 0.400998 1.0000\n I I15 1.0 0.0 0.0 0.801013 1.0000\n I I16 1.0 0.666667 0.333333 0.765653 1.0000\n I I17 1.0 0.333333 0.666667 0.067662 1.0000\n I I18 1.0 0.333333 0.666667 0.467674 1.0000\n I I19 1.0 0.666667 0.333333 0.09899 1.0000\n I I20 1.0 0.666667 0.333333 0.63233 1.0000\n I I21 1.0 0.666667 0.333333 0.298996 1.0000\n I I22 1.0 0.0 0.0 0.00101 1.0000\n I I23 1.0 0.0 0.0 0.134341 1.0000\n I I24 1.0 0.666667 0.333333 0.8323370000000001 1.0000\n I I25 1.0 0.666667 0.333333 0.365667 1.0000\n I I26 1.0 0.666667 0.333333 0.032331 1.0000\n I I27 1.0 0.0 0.0 0.334343 1.0000\n I I28 1.0 0.666667 0.333333 0.499006 1.0000\n I I29 1.0 0.333333 0.666667 0.934324 1.0000\n I I30 1.0 0.666667 0.333333 0.165665 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd15I30Pu\n_chemical_formula_sum \"Cd15 I30 Pu1\"\n_cell_length_a 4.34447773\n_cell_length_b 4.34447773\n_cell_length_c 110.424958\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999586\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.333333 0.666667 0.216676 1.0000\n Cd Cd2 1.0 0.333333 0.666667 0.8166690000000002 1.0000\n Cd Cd3 1.0 0.0 0.0 0.483339 1.0000\n Cd Cd4 1.0 0.333333 0.666667 0.016666 1.0000\n Cd Cd5 1.0 0.333333 0.666667 0.350004 1.0000\n Cd Cd6 1.0 0.333333 0.666667 0.616665 1.0000\n Cd Cd7 1.0 0.333333 0.666667 0.883341 1.0000\n Cd Cd8 1.0 0.0 0.0 0.683316 1.0000\n Cd Cd9 1.0 0.333333 0.666667 0.550012 1.0000\n Cd Cd10 1.0 0.333333 0.666667 0.41665800000000003 1.0000\n Cd Cd11 1.0 0.0 0.0 0.083321 1.0000\n Cd Cd12 1.0 0.0 0.0 0.283332 1.0000\n Cd Cd13 1.0 0.333333 0.666667 0.149995 1.0000\n Cd Cd14 1.0 0.0 0.0 0.949993 1.0000\n Cd Cd15 1.0 0.333333 0.666667 0.749992 1.0000\n I I1 1.0 0.0 0.0 0.734329 1.0000\n I I2 1.0 0.666667 0.333333 0.432319 1.0000\n I I3 1.0 0.0 0.0 0.20101500000000003 1.0000\n I I4 1.0 0.333333 0.666667 0.667649 1.0000\n I I5 1.0 0.333333 0.666667 0.267661 1.0000\n I I6 1.0 0.666667 0.333333 0.565676 1.0000\n I I7 1.0 0.0 0.0 0.8676820000000002 1.0000\n I I8 1.0 0.666667 0.333333 0.23234 1.0000\n I I9 1.0 0.0 0.0 0.534349 1.0000\n I I10 1.0 0.666667 0.333333 0.899007 1.0000\n I I11 1.0 0.0 0.0 0.601008 1.0000\n I I12 1.0 0.666667 0.333333 0.96566 1.0000\n I I13 1.0 0.666667 0.333333 0.698982 1.0000\n I I14 1.0 0.0 0.0 0.400998 1.0000\n I I15 1.0 0.0 0.0 0.801013 1.0000\n I I16 1.0 0.666667 0.333333 0.765653 1.0000\n I I17 1.0 0.333333 0.666667 0.067662 1.0000\n I I18 1.0 0.333333 0.666667 0.467674 1.0000\n I I19 1.0 0.666667 0.333333 0.09899 1.0000\n I I20 1.0 0.666667 0.333333 0.63233 1.0000\n I I21 1.0 0.666667 0.333333 0.298996 1.0000\n I I22 1.0 0.0 0.0 0.00101 1.0000\n I I23 1.0 0.0 0.0 0.134341 1.0000\n I I24 1.0 0.666667 0.333333 0.8323370000000001 1.0000\n I I25 1.0 0.666667 0.333333 0.365667 1.0000\n I I26 1.0 0.666667 0.333333 0.032331 1.0000\n I I27 1.0 0.0 0.0 0.334343 1.0000\n I I28 1.0 0.666667 0.333333 0.499006 1.0000\n I I29 1.0 0.333333 0.666667 0.934324 1.0000\n I I30 1.0 0.666667 0.333333 0.165665 1.0000\n Pu Pu1 1.0 0.333333 0.666667 0.530291587 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d3c6c2f-598b-4ec2-8896-baa5ff5bc90d", "mp_id": "mp-560545", "action_prompt": "Insert a Zr atom in the line between atoms at indices 21 and 14, and the inserted atom must be 2.78 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ca2As8O24\n_chemical_formula_sum \"Na4 Ca2 As8 O24\"\n_cell_length_a 10.131248\n_cell_length_b 10.131248\n_cell_length_c 5.239611\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.25 0.0 1.0000\n Na Na2 1.0 0.25 0.25 0.0 1.0000\n Na Na3 1.0 0.25 0.75 0.0 1.0000\n Na Na4 1.0 0.75 0.75 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n As As1 1.0 0.0 0.72708 0.49999999999999994 1.0000\n As As2 1.0 0.7729200000000002 0.49999999999999994 0.49999999999999994 1.0000\n As As3 1.0 0.49999999999999994 0.7729200000000002 0.49999999999999994 1.0000\n As As4 1.0 0.72708 0.0 0.49999999999999994 1.0000\n As As5 1.0 0.49999999999999994 0.22708 0.49999999999999994 1.0000\n As As6 1.0 0.0 0.27292 0.49999999999999994 1.0000\n As As7 1.0 0.27292 0.0 0.49999999999999994 1.0000\n As As8 1.0 0.22708 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.884137 0.615863 0.3481380000000001 1.0000\n O O2 1.0 0.194438 0.928417 0.7439310000000001 1.0000\n O O3 1.0 0.615863 0.884137 0.651862 1.0000\n O O4 1.0 0.694438 0.571583 0.7439310000000001 1.0000\n O O5 1.0 0.305562 0.428417 0.7439310000000001 1.0000\n O O6 1.0 0.928417 0.805562 0.7439310000000001 1.0000\n O O7 1.0 0.615863 0.115863 0.3481380000000001 1.0000\n O O8 1.0 0.305562 0.571583 0.256069 1.0000\n O O9 1.0 0.571583 0.305562 0.7439310000000001 1.0000\n O O10 1.0 0.071583 0.805562 0.256069 1.0000\n O O11 1.0 0.571583 0.694438 0.256069 1.0000\n O O12 1.0 0.884137 0.384137 0.651862 1.0000\n O O13 1.0 0.928417 0.194438 0.256069 1.0000\n O O14 1.0 0.384137 0.115863 0.651862 1.0000\n O O15 1.0 0.071583 0.194438 0.7439310000000001 1.0000\n O O16 1.0 0.428417 0.305562 0.256069 1.0000\n O O17 1.0 0.428417 0.694438 0.7439310000000001 1.0000\n O O18 1.0 0.805562 0.071583 0.7439310000000001 1.0000\n O O19 1.0 0.115863 0.615863 0.651862 1.0000\n O O20 1.0 0.805562 0.928417 0.256069 1.0000\n O O21 1.0 0.194438 0.071583 0.256069 1.0000\n O O22 1.0 0.115863 0.384137 0.3481380000000001 1.0000\n O O23 1.0 0.694438 0.428417 0.256069 1.0000\n O O24 1.0 0.384137 0.884137 0.3481380000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ca2As8O24Zr\n_chemical_formula_sum \"Na4 Ca2 As8 O24 Zr1\"\n_cell_length_a 10.131248\n_cell_length_b 10.131248\n_cell_length_c 5.239611\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.75 0.25 0.0 1.0000\n Na Na2 1.0 0.25 0.25 0.0 1.0000\n Na Na3 1.0 0.25 0.75 0.0 1.0000\n Na Na4 1.0 0.75 0.75 0.0 1.0000\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Ca Ca2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n As As1 1.0 0.0 0.72708 0.49999999999999994 1.0000\n As As2 1.0 0.7729200000000002 0.49999999999999994 0.49999999999999994 1.0000\n As As3 1.0 0.49999999999999994 0.7729200000000002 0.49999999999999994 1.0000\n As As4 1.0 0.72708 0.0 0.49999999999999994 1.0000\n As As5 1.0 0.49999999999999994 0.22708 0.49999999999999994 1.0000\n As As6 1.0 0.0 0.27292 0.49999999999999994 1.0000\n As As7 1.0 0.27292 0.0 0.49999999999999994 1.0000\n As As8 1.0 0.22708 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.884137 0.615863 0.3481380000000001 1.0000\n O O2 1.0 0.194438 0.928417 0.7439310000000001 1.0000\n O O3 1.0 0.615863 0.884137 0.651862 1.0000\n O O4 1.0 0.694438 0.571583 0.7439310000000001 1.0000\n O O5 1.0 0.305562 0.428417 0.7439310000000001 1.0000\n O O6 1.0 0.928417 0.805562 0.7439310000000001 1.0000\n O O7 1.0 0.615863 0.115863 0.3481380000000001 1.0000\n O O8 1.0 0.305562 0.571583 0.256069 1.0000\n O O9 1.0 0.571583 0.305562 0.7439310000000001 1.0000\n O O10 1.0 0.071583 0.805562 0.256069 1.0000\n O O11 1.0 0.571583 0.694438 0.256069 1.0000\n O O12 1.0 0.884137 0.384137 0.651862 1.0000\n O O13 1.0 0.928417 0.194438 0.256069 1.0000\n O O14 1.0 0.384137 0.115863 0.651862 1.0000\n O O15 1.0 0.071583 0.194438 0.7439310000000001 1.0000\n O O16 1.0 0.428417 0.305562 0.256069 1.0000\n O O17 1.0 0.428417 0.694438 0.7439310000000001 1.0000\n O O18 1.0 0.805562 0.071583 0.7439310000000001 1.0000\n O O19 1.0 0.115863 0.615863 0.651862 1.0000\n O O20 1.0 0.805562 0.928417 0.256069 1.0000\n O O21 1.0 0.194438 0.071583 0.256069 1.0000\n O O22 1.0 0.115863 0.384137 0.3481380000000001 1.0000\n O O23 1.0 0.694438 0.428417 0.256069 1.0000\n O O24 1.0 0.384137 0.884137 0.3481380000000001 1.0000\n Zr Zr1 1.0 0.5786494 0.59248316 0.2995255680000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa03cd8e-4b2e-42af-8dce-25effcaec278", "mp_id": "mp-20083", "action_prompt": "Insert a Yb atom in the line between atoms at indices 4 and 8, and the inserted atom must be 0.92 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Cu4Si4\n_chemical_formula_sum \"Sc4 Cu4 Si4\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Cu4Si4Yb\n_chemical_formula_sum \"Sc4 Cu4 Si4 Yb1\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n Yb Yb1 1.0 0.25 0.51732015485 0.9184301178500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "296b0f4f-63bd-45b6-b72c-66f5725829a2", "mp_id": "mp-20250", "action_prompt": "Insert a N atom in the line between atoms at indices 6 and 12, and the inserted atom must be 2.97 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd8S8\n_chemical_formula_sum \"Pd8 S8\"\n_cell_length_a 6.47221786\n_cell_length_b 6.47221786\n_cell_length_c 6.6355318\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.53090766 0.74255767 0.0 1.0000\n Pd Pd2 1.0 0.25744233 0.53090766 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.74255767 0.46909234 0.49999999999999994 1.0000\n Pd Pd4 1.0 0.46909234 0.25744233 0.0 1.0000\n Pd Pd5 1.0 0.0 0.0 0.75 1.0000\n Pd Pd6 1.0 0.0 0.0 0.25 1.0000\n Pd Pd7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd8 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.19352726000000003 0.30752983 0.7715631 1.0000\n S S2 1.0 0.6924701700000001 0.19352726000000003 0.2715631 1.0000\n S S3 1.0 0.30752983 0.8064727400000002 0.2715631 1.0000\n S S4 1.0 0.8064727400000002 0.6924701700000001 0.7715631 1.0000\n S S5 1.0 0.8064727400000002 0.6924701700000001 0.2284369 1.0000\n S S6 1.0 0.30752983 0.8064727400000002 0.7284369 1.0000\n S S7 1.0 0.6924701700000001 0.19352726000000003 0.7284369 1.0000\n S S8 1.0 0.19352726000000003 0.30752983 0.2284369 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd8S8N\n_chemical_formula_sum \"Pd8 S8 N1\"\n_cell_length_a 6.47221786\n_cell_length_b 6.47221786\n_cell_length_c 6.6355318\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.53090766 0.74255767 0.0 1.0000\n Pd Pd2 1.0 0.25744233 0.53090766 0.49999999999999994 1.0000\n Pd Pd3 1.0 0.74255767 0.46909234 0.49999999999999994 1.0000\n Pd Pd4 1.0 0.46909234 0.25744233 0.0 1.0000\n Pd Pd5 1.0 0.0 0.0 0.75 1.0000\n Pd Pd6 1.0 0.0 0.0 0.25 1.0000\n Pd Pd7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Pd Pd8 1.0 0.0 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.19352726000000003 0.30752983 0.7715631 1.0000\n S S2 1.0 0.6924701700000001 0.19352726000000003 0.2715631 1.0000\n S S3 1.0 0.30752983 0.8064727400000002 0.2715631 1.0000\n S S4 1.0 0.8064727400000002 0.6924701700000001 0.7715631 1.0000\n S S5 1.0 0.8064727400000002 0.6924701700000001 0.2284369 1.0000\n S S6 1.0 0.30752983 0.8064727400000002 0.7284369 1.0000\n S S7 1.0 0.6924701700000001 0.19352726000000003 0.7284369 1.0000\n S S8 1.0 0.19352726000000003 0.30752983 0.2284369 1.0000\n N N1 1.0 0.67438298906 0.39401552673 0.3454805961 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eee01305-a4be-4ec2-b877-f3ffc56199ac", "mp_id": "mp-13211", "action_prompt": "Insert a Lu atom in the line between atoms at indices 15 and 8, and the inserted atom must be 1.33 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Te4O14\n_chemical_formula_sum \"Ag4 Te4 O14\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Te4O14Lu\n_chemical_formula_sum \"Ag4 Te4 O14 Lu1\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n Lu Lu1 1.0 0.6766780593399999 0.54750423818 0.72522427124 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d0eab2f-0a06-4fc2-b22b-f22326d5cc33", "mp_id": "mp-10244", "action_prompt": "Insert a B atom in the line between atoms at indices 8 and 4, and the inserted atom must be 2.81 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3Cu4Si4\n_chemical_formula_sum \"Zr3 Cu4 Si4\"\n_cell_length_a 3.92810485\n_cell_length_b 6.36160577\n_cell_length_c 7.52624214\n_cell_angle_alpha 115.00265899\n_cell_angle_beta 105.09630502\n_cell_angle_gamma 90.00160276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.87489238 0.87494617 0.7496876 1.0000\n Zr Zr2 1.0 0.12510762 0.12505483 0.2503124 1.0000\n Zr Zr3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.33132523000000014 0.5226101100000003 0.6608302700000003 1.0000\n Cu Cu2 1.0 0.66880036 0.8609980399999999 0.33838306 1.0000\n Cu Cu3 1.0 0.3311996400000002 0.13900196000000026 0.6616169400000004 1.0000\n Cu Cu4 1.0 0.66867477 0.4773888900000001 0.33916973 1.0000\n Si Si1 1.0 0.4998744700000001 0.8089905600000002 0.9998238000000003 1.0000\n Si Si2 1.0 0.50012553 0.19100944 0.00017620000000007074 1.0000\n Si Si3 1.0 0.78496304 0.28439998 0.56907554 1.0000\n Si Si4 1.0 0.21503696000000008 0.71560002 0.4309244600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3Cu4Si4B\n_chemical_formula_sum \"Zr3 Cu4 Si4 B1\"\n_cell_length_a 3.92810485\n_cell_length_b 6.36160577\n_cell_length_c 7.52624214\n_cell_angle_alpha 115.00265899\n_cell_angle_beta 105.09630502\n_cell_angle_gamma 90.00160276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.87489238 0.87494617 0.7496876 1.0000\n Zr Zr2 1.0 0.12510762 0.12505483 0.2503124 1.0000\n Zr Zr3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.33132523000000014 0.5226101100000003 0.6608302700000003 1.0000\n Cu Cu2 1.0 0.66880036 0.8609980399999999 0.33838306 1.0000\n Cu Cu3 1.0 0.3311996400000002 0.13900196000000026 0.6616169400000004 1.0000\n Cu Cu4 1.0 0.66867477 0.4773888900000001 0.33916973 1.0000\n Si Si1 1.0 0.4998744700000001 0.8089905600000002 0.9998238000000003 1.0000\n Si Si2 1.0 0.50012553 0.19100944 0.00017620000000007074 1.0000\n Si Si3 1.0 0.78496304 0.28439998 0.56907554 1.0000\n Si Si4 1.0 0.21503696000000008 0.71560002 0.4309244600000002 1.0000\n B B1 1.0 0.62241478175 0.676751175 0.24537617350000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a134f8a1-2b11-4a71-8809-5690c35e2384", "mp_id": "mp-758795", "action_prompt": "Insert a At atom in the line between atoms at indices 43 and 55, and the inserted atom must be 0.91 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8Si12O36\n_chemical_formula_sum \"Li8 Fe8 Si12 O36\"\n_cell_length_a 7.32447\n_cell_length_b 10.657702\n_cell_length_c 12.39328977\n_cell_angle_alpha 68.47111259\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.040489 0.9533039999999998 0.635004 1.0000\n Li Li2 1.0 0.459511 0.953304 0.13500400000000004 1.0000\n Li Li3 1.0 0.924892 0.5356760000000002 0.655378 1.0000\n Li Li4 1.0 0.424892 0.46432399999999985 0.8446220000000002 1.0000\n Li Li5 1.0 0.575108 0.535676 0.155378 1.0000\n Li Li6 1.0 0.075108 0.464324 0.344622 1.0000\n Li Li7 1.0 0.540489 0.046696000000000015 0.864996 1.0000\n Li Li8 1.0 0.959511 0.046695999999999994 0.364996 1.0000\n Fe Fe1 1.0 0.10326 0.9403149999999999 0.9232860000000003 1.0000\n Fe Fe2 1.0 0.39674 0.9403149999999999 0.423286 1.0000\n Fe Fe3 1.0 0.363527 0.56925 0.561493 1.0000\n Fe Fe4 1.0 0.863527 0.43075 0.938507 1.0000\n Fe Fe5 1.0 0.136473 0.56925 0.061493000000000006 1.0000\n Fe Fe6 1.0 0.636473 0.43075 0.43850700000000004 1.0000\n Fe Fe7 1.0 0.60326 0.05968499999999999 0.576714 1.0000\n Fe Fe8 1.0 0.89674 0.05968499999999999 0.076714 1.0000\n Si Si1 1.0 0.457135 0.7688839999999999 0.936873 1.0000\n Si Si2 1.0 0.843943 0.7607799999999999 0.853514 1.0000\n Si Si3 1.0 0.525446 0.7418379999999999 0.7053030000000001 1.0000\n Si Si4 1.0 0.042865 0.768884 0.436873 1.0000\n Si Si5 1.0 0.656057 0.7607799999999999 0.353514 1.0000\n Si Si6 1.0 0.974554 0.741838 0.205303 1.0000\n Si Si7 1.0 0.025446 0.25816199999999995 0.794697 1.0000\n Si Si8 1.0 0.343943 0.23921999999999996 0.646486 1.0000\n Si Si9 1.0 0.957135 0.23111600000000002 0.563127 1.0000\n Si Si10 1.0 0.474554 0.258162 0.294697 1.0000\n Si Si11 1.0 0.156057 0.23922000000000004 0.146486 1.0000\n Si Si12 1.0 0.542865 0.23111600000000002 0.063127 1.0000\n O O1 1.0 0.369101 0.9013719999999998 0.9536990000000001 1.0000\n O O2 1.0 0.986237 0.885153 0.8019260000000001 1.0000\n O O3 1.0 0.494627 0.875631 0.589877 1.0000\n O O4 1.0 0.6792630000000001 0.801875 0.9273370000000001 1.0000\n O O5 1.0 0.130899 0.9013719999999997 0.45369900000000013 1.0000\n O O6 1.0 0.402205 0.7557889999999999 0.8122440000000002 1.0000\n O O7 1.0 0.744655 0.7344430000000001 0.743132 1.0000\n O O8 1.0 0.513763 0.885153 0.301926 1.0000\n O O9 1.0 0.401971 0.626572 0.039695 1.0000\n O O10 1.0 0.005373 0.875631 0.08987700000000001 1.0000\n O O11 1.0 0.932936 0.619091 0.938534 1.0000\n O O12 1.0 0.820737 0.801875 0.427337 1.0000\n O O13 1.0 0.097795 0.755789 0.312244 1.0000\n O O14 1.0 0.472717 0.597787 0.6966570000000001 1.0000\n O O15 1.0 0.7553450000000002 0.734443 0.243132 1.0000\n O O16 1.0 0.098029 0.626572 0.539695 1.0000\n O O17 1.0 0.567064 0.6190910000000001 0.438534 1.0000\n O O18 1.0 0.027283 0.597787 0.196657 1.0000\n O O19 1.0 0.972717 0.402213 0.803343 1.0000\n O O20 1.0 0.432936 0.380909 0.5614660000000001 1.0000\n O O21 1.0 0.901971 0.3734279999999999 0.460305 1.0000\n O O22 1.0 0.244655 0.2655569999999999 0.7568680000000001 1.0000\n O O23 1.0 0.527283 0.402213 0.303343 1.0000\n O O24 1.0 0.902205 0.24421100000000007 0.687756 1.0000\n O O25 1.0 0.179263 0.19812499999999994 0.5726630000000001 1.0000\n O O26 1.0 0.067064 0.380909 0.061466 1.0000\n O O27 1.0 0.994627 0.12436899999999995 0.910123 1.0000\n O O28 1.0 0.598029 0.373428 0.960305 1.0000\n O O29 1.0 0.486237 0.11484699999999998 0.698074 1.0000\n O O30 1.0 0.255345 0.26555700000000004 0.256868 1.0000\n O O31 1.0 0.597795 0.24421100000000004 0.187756 1.0000\n O O32 1.0 0.869101 0.098628 0.546301 1.0000\n O O33 1.0 0.320737 0.19812499999999997 0.072663 1.0000\n O O34 1.0 0.505373 0.124369 0.41012300000000007 1.0000\n O O35 1.0 0.013763 0.11484699999999998 0.198074 1.0000\n O O36 1.0 0.630899 0.098628 0.04630100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8Si12O36At\n_chemical_formula_sum \"Li8 Fe8 Si12 O36 At1\"\n_cell_length_a 7.32447\n_cell_length_b 10.657702\n_cell_length_c 12.39328977\n_cell_angle_alpha 68.47111259\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.040489 0.9533039999999998 0.635004 1.0000\n Li Li2 1.0 0.459511 0.953304 0.13500400000000004 1.0000\n Li Li3 1.0 0.924892 0.5356760000000002 0.655378 1.0000\n Li Li4 1.0 0.424892 0.46432399999999985 0.8446220000000002 1.0000\n Li Li5 1.0 0.575108 0.535676 0.155378 1.0000\n Li Li6 1.0 0.075108 0.464324 0.344622 1.0000\n Li Li7 1.0 0.540489 0.046696000000000015 0.864996 1.0000\n Li Li8 1.0 0.959511 0.046695999999999994 0.364996 1.0000\n Fe Fe1 1.0 0.10326 0.9403149999999999 0.9232860000000003 1.0000\n Fe Fe2 1.0 0.39674 0.9403149999999999 0.423286 1.0000\n Fe Fe3 1.0 0.363527 0.56925 0.561493 1.0000\n Fe Fe4 1.0 0.863527 0.43075 0.938507 1.0000\n Fe Fe5 1.0 0.136473 0.56925 0.061493000000000006 1.0000\n Fe Fe6 1.0 0.636473 0.43075 0.43850700000000004 1.0000\n Fe Fe7 1.0 0.60326 0.05968499999999999 0.576714 1.0000\n Fe Fe8 1.0 0.89674 0.05968499999999999 0.076714 1.0000\n Si Si1 1.0 0.457135 0.7688839999999999 0.936873 1.0000\n Si Si2 1.0 0.843943 0.7607799999999999 0.853514 1.0000\n Si Si3 1.0 0.525446 0.7418379999999999 0.7053030000000001 1.0000\n Si Si4 1.0 0.042865 0.768884 0.436873 1.0000\n Si Si5 1.0 0.656057 0.7607799999999999 0.353514 1.0000\n Si Si6 1.0 0.974554 0.741838 0.205303 1.0000\n Si Si7 1.0 0.025446 0.25816199999999995 0.794697 1.0000\n Si Si8 1.0 0.343943 0.23921999999999996 0.646486 1.0000\n Si Si9 1.0 0.957135 0.23111600000000002 0.563127 1.0000\n Si Si10 1.0 0.474554 0.258162 0.294697 1.0000\n Si Si11 1.0 0.156057 0.23922000000000004 0.146486 1.0000\n Si Si12 1.0 0.542865 0.23111600000000002 0.063127 1.0000\n O O1 1.0 0.369101 0.9013719999999998 0.9536990000000001 1.0000\n O O2 1.0 0.986237 0.885153 0.8019260000000001 1.0000\n O O3 1.0 0.494627 0.875631 0.589877 1.0000\n O O4 1.0 0.6792630000000001 0.801875 0.9273370000000001 1.0000\n O O5 1.0 0.130899 0.9013719999999997 0.45369900000000013 1.0000\n O O6 1.0 0.402205 0.7557889999999999 0.8122440000000002 1.0000\n O O7 1.0 0.744655 0.7344430000000001 0.743132 1.0000\n O O8 1.0 0.513763 0.885153 0.301926 1.0000\n O O9 1.0 0.401971 0.626572 0.039695 1.0000\n O O10 1.0 0.005373 0.875631 0.08987700000000001 1.0000\n O O11 1.0 0.932936 0.619091 0.938534 1.0000\n O O12 1.0 0.820737 0.801875 0.427337 1.0000\n O O13 1.0 0.097795 0.755789 0.312244 1.0000\n O O14 1.0 0.472717 0.597787 0.6966570000000001 1.0000\n O O15 1.0 0.7553450000000002 0.734443 0.243132 1.0000\n O O16 1.0 0.098029 0.626572 0.539695 1.0000\n O O17 1.0 0.567064 0.6190910000000001 0.438534 1.0000\n O O18 1.0 0.027283 0.597787 0.196657 1.0000\n O O19 1.0 0.972717 0.402213 0.803343 1.0000\n O O20 1.0 0.432936 0.380909 0.5614660000000001 1.0000\n O O21 1.0 0.901971 0.3734279999999999 0.460305 1.0000\n O O22 1.0 0.244655 0.2655569999999999 0.7568680000000001 1.0000\n O O23 1.0 0.527283 0.402213 0.303343 1.0000\n O O24 1.0 0.902205 0.24421100000000007 0.687756 1.0000\n O O25 1.0 0.179263 0.19812499999999994 0.5726630000000001 1.0000\n O O26 1.0 0.067064 0.380909 0.061466 1.0000\n O O27 1.0 0.994627 0.12436899999999995 0.910123 1.0000\n O O28 1.0 0.598029 0.373428 0.960305 1.0000\n O O29 1.0 0.486237 0.11484699999999998 0.698074 1.0000\n O O30 1.0 0.255345 0.26555700000000004 0.256868 1.0000\n O O31 1.0 0.597795 0.24421100000000004 0.187756 1.0000\n O O32 1.0 0.869101 0.098628 0.546301 1.0000\n O O33 1.0 0.320737 0.19812499999999997 0.072663 1.0000\n O O34 1.0 0.505373 0.124369 0.41012300000000007 1.0000\n O O35 1.0 0.013763 0.11484699999999998 0.198074 1.0000\n O O36 1.0 0.630899 0.098628 0.04630100000000001 1.0000\n At At1 1.0 0.172029 0.589106688 0.6019452800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12534d45-f6a9-427c-837f-c28cca5f124a", "mp_id": "mp-762374", "action_prompt": "Insert a Ge atom in the line between atoms at indices 23 and 2, and the inserted atom must be 2.65 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4La3Nb12O36\n_chemical_formula_sum \"Li4 La3 Nb12 O36\"\n_cell_length_a 9.80564201\n_cell_length_b 9.80564201\n_cell_length_c 11.309894320000001\n_cell_angle_alpha 72.8782134\n_cell_angle_beta 72.8782134\n_cell_angle_gamma 47.96133304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.833653 0.833653 0.832693 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.166347 0.166347 0.167307 1.0000\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.6667550000000001 0.666755 0.16773100000000002 1.0000\n La La3 1.0 0.33324500000000007 0.33324499999999996 0.8322690000000003 1.0000\n Nb Nb1 1.0 0.746945 0.24902900000000003 0.24949700000000005 1.0000\n Nb Nb2 1.0 0.249029 0.7469449999999999 0.24949700000000005 1.0000\n Nb Nb3 1.0 0.25305500000000003 0.7509710000000002 0.750503 1.0000\n Nb Nb4 1.0 0.4162689999999999 0.9138409999999999 0.913641 1.0000\n Nb Nb5 1.0 0.9195599999999999 0.4192040000000002 0.419304 1.0000\n Nb Nb6 1.0 0.580796 0.08043999999999998 0.580696 1.0000\n Nb Nb7 1.0 0.419204 0.91956 0.419304 1.0000\n Nb Nb8 1.0 0.750971 0.25305500000000014 0.750503 1.0000\n Nb Nb9 1.0 0.9138409999999998 0.41626899999999994 0.913641 1.0000\n Nb Nb10 1.0 0.08043999999999989 0.5807960000000001 0.580696 1.0000\n Nb Nb11 1.0 0.583731 0.08615900000000004 0.08635900000000002 1.0000\n Nb Nb12 1.0 0.08615899999999979 0.5837310000000002 0.08635900000000002 1.0000\n O O1 1.0 0.3327059999999998 0.8338000000000002 0.33246000000000003 1.0000\n O O2 1.0 0.15672000000000003 0.15671999999999997 0.412338 1.0000\n O O3 1.0 0.5093359999999999 0.5093360000000003 0.253365 1.0000\n O O4 1.0 0.6603539999999998 0.6603540000000003 0.404403 1.0000\n O O5 1.0 0.005450000000000006 0.005449999999999994 0.258149 1.0000\n O O6 1.0 0.8338 0.332706 0.33246000000000003 1.0000\n O O7 1.0 0.320161 0.831144 0.575021 1.0000\n O O8 1.0 0.497808 0.9861740000000001 0.24227400000000002 1.0000\n O O9 1.0 0.9861739999999999 0.49780800000000014 0.24227400000000002 1.0000\n O O10 1.0 0.6798389999999999 0.16885600000000003 0.424979 1.0000\n O O11 1.0 0.8311439999999999 0.320161 0.575021 1.0000\n O O12 1.0 0.16885599999999998 0.679839 0.424979 1.0000\n O O13 1.0 0.3206579999999999 0.839864 0.839503 1.0000\n O O14 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.8398640000000002 0.320658 0.839503 1.0000\n O O17 1.0 0.9945499999999996 0.9945500000000007 0.741851 1.0000\n O O18 1.0 0.490664 0.49066400000000004 0.746635 1.0000\n O O19 1.0 0.16619999999999963 0.6672940000000004 0.6675400000000001 1.0000\n O O20 1.0 0.33964599999999984 0.3396460000000001 0.5955970000000002 1.0000\n O O21 1.0 0.667294 0.1662 0.6675400000000001 1.0000\n O O22 1.0 0.84328 0.8432799999999999 0.5876620000000001 1.0000\n O O23 1.0 0.502192 0.013825999999999982 0.757726 1.0000\n O O24 1.0 0.6578940000000001 0.162084 0.910247 1.0000\n O O25 1.0 0.8379159999999999 0.342106 0.089753 1.0000\n O O26 1.0 0.1620840000000001 0.657894 0.910247 1.0000\n O O27 1.0 0.013826000000000015 0.502192 0.757726 1.0000\n O O28 1.0 0.34210599999999985 0.8379160000000003 0.089753 1.0000\n O O29 1.0 0.6793419999999998 0.16013600000000003 0.160497 1.0000\n O O30 1.0 0.16013599999999995 0.679342 0.160497 1.0000\n O O31 1.0 0.32772999999999997 0.32773 0.071974 1.0000\n O O32 1.0 0.8257770000000002 0.825777 0.078284 1.0000\n O O33 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O34 1.0 0.1742229999999999 0.174223 0.921716 1.0000\n O O35 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O36 1.0 0.67227 0.67227 0.9280260000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4La3Nb12O36Ge\n_chemical_formula_sum \"Li4 La3 Nb12 O36 Ge1\"\n_cell_length_a 9.80564201\n_cell_length_b 9.80564201\n_cell_length_c 11.309894320000001\n_cell_angle_alpha 72.8782134\n_cell_angle_beta 72.8782134\n_cell_angle_gamma 47.96133304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.833653 0.833653 0.832693 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.166347 0.166347 0.167307 1.0000\n La La1 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La2 1.0 0.6667550000000001 0.666755 0.16773100000000002 1.0000\n La La3 1.0 0.33324500000000007 0.33324499999999996 0.8322690000000003 1.0000\n Nb Nb1 1.0 0.746945 0.24902900000000003 0.24949700000000005 1.0000\n Nb Nb2 1.0 0.249029 0.7469449999999999 0.24949700000000005 1.0000\n Nb Nb3 1.0 0.25305500000000003 0.7509710000000002 0.750503 1.0000\n Nb Nb4 1.0 0.4162689999999999 0.9138409999999999 0.913641 1.0000\n Nb Nb5 1.0 0.9195599999999999 0.4192040000000002 0.419304 1.0000\n Nb Nb6 1.0 0.580796 0.08043999999999998 0.580696 1.0000\n Nb Nb7 1.0 0.419204 0.91956 0.419304 1.0000\n Nb Nb8 1.0 0.750971 0.25305500000000014 0.750503 1.0000\n Nb Nb9 1.0 0.9138409999999998 0.41626899999999994 0.913641 1.0000\n Nb Nb10 1.0 0.08043999999999989 0.5807960000000001 0.580696 1.0000\n Nb Nb11 1.0 0.583731 0.08615900000000004 0.08635900000000002 1.0000\n Nb Nb12 1.0 0.08615899999999979 0.5837310000000002 0.08635900000000002 1.0000\n O O1 1.0 0.3327059999999998 0.8338000000000002 0.33246000000000003 1.0000\n O O2 1.0 0.15672000000000003 0.15671999999999997 0.412338 1.0000\n O O3 1.0 0.5093359999999999 0.5093360000000003 0.253365 1.0000\n O O4 1.0 0.6603539999999998 0.6603540000000003 0.404403 1.0000\n O O5 1.0 0.005450000000000006 0.005449999999999994 0.258149 1.0000\n O O6 1.0 0.8338 0.332706 0.33246000000000003 1.0000\n O O7 1.0 0.320161 0.831144 0.575021 1.0000\n O O8 1.0 0.497808 0.9861740000000001 0.24227400000000002 1.0000\n O O9 1.0 0.9861739999999999 0.49780800000000014 0.24227400000000002 1.0000\n O O10 1.0 0.6798389999999999 0.16885600000000003 0.424979 1.0000\n O O11 1.0 0.8311439999999999 0.320161 0.575021 1.0000\n O O12 1.0 0.16885599999999998 0.679839 0.424979 1.0000\n O O13 1.0 0.3206579999999999 0.839864 0.839503 1.0000\n O O14 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O15 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O16 1.0 0.8398640000000002 0.320658 0.839503 1.0000\n O O17 1.0 0.9945499999999996 0.9945500000000007 0.741851 1.0000\n O O18 1.0 0.490664 0.49066400000000004 0.746635 1.0000\n O O19 1.0 0.16619999999999963 0.6672940000000004 0.6675400000000001 1.0000\n O O20 1.0 0.33964599999999984 0.3396460000000001 0.5955970000000002 1.0000\n O O21 1.0 0.667294 0.1662 0.6675400000000001 1.0000\n O O22 1.0 0.84328 0.8432799999999999 0.5876620000000001 1.0000\n O O23 1.0 0.502192 0.013825999999999982 0.757726 1.0000\n O O24 1.0 0.6578940000000001 0.162084 0.910247 1.0000\n O O25 1.0 0.8379159999999999 0.342106 0.089753 1.0000\n O O26 1.0 0.1620840000000001 0.657894 0.910247 1.0000\n O O27 1.0 0.013826000000000015 0.502192 0.757726 1.0000\n O O28 1.0 0.34210599999999985 0.8379160000000003 0.089753 1.0000\n O O29 1.0 0.6793419999999998 0.16013600000000003 0.160497 1.0000\n O O30 1.0 0.16013599999999995 0.679342 0.160497 1.0000\n O O31 1.0 0.32772999999999997 0.32773 0.071974 1.0000\n O O32 1.0 0.8257770000000002 0.825777 0.078284 1.0000\n O O33 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O34 1.0 0.1742229999999999 0.174223 0.921716 1.0000\n O O35 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O36 1.0 0.67227 0.67227 0.9280260000000001 1.0000\n Ge Ge1 1.0 0.000550450000000002 0.0005504499999999997 0.026073049000000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a50f7e25-dfa5-480a-888d-2ca9ab9f48e0", "mp_id": "mp-1190647", "action_prompt": "Insert a Hs atom in the line between atoms at indices 21 and 13, and the inserted atom must be 3.20 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6F16\n_chemical_formula_sum \"Ge6 F16\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6F16Hs\n_chemical_formula_sum \"Ge6 F16 Hs1\"\n_cell_length_a 4.95938389\n_cell_length_b 5.07969646\n_cell_length_c 11.6762519\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.8456569\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.45316528 0.59384835 0.8313868599999998 1.0000\n Ge Ge2 1.0 0.95316528 0.90615165 0.33138686 1.0000\n Ge Ge3 1.0 0.54683472 0.4061516499999999 0.16861314 1.0000\n Ge Ge4 1.0 0.04683472 0.09384835 0.66861314 1.0000\n Ge Ge5 1.0 0.0 0.0 0.0 1.0000\n Ge Ge6 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.16333390999999997 0.69844068 0.9431151999999999 1.0000\n F F2 1.0 0.66333391 0.8015593199999999 0.4431152 1.0000\n F F3 1.0 0.83666609 0.30155932 0.0568848 1.0000\n F F4 1.0 0.33666609 0.19844068 0.5568848 1.0000\n F F5 1.0 0.71047516 0.81193968 0.03565403 1.0000\n F F6 1.0 0.21047515999999997 0.68806032 0.53565403 1.0000\n F F7 1.0 0.28952484 0.18806031999999998 0.96434597 1.0000\n F F8 1.0 0.78952484 0.31193967999999994 0.46434596999999994 1.0000\n F F9 1.0 0.14600014 0.94240413 0.14005955 1.0000\n F F10 1.0 0.64600014 0.55759587 0.64005955 1.0000\n F F11 1.0 0.85399986 0.05759586999999999 0.85994045 1.0000\n F F12 1.0 0.35399985999999994 0.44240413 0.35994045 1.0000\n F F13 1.0 0.3394913 0.9209483399999999 0.75224936 1.0000\n F F14 1.0 0.8394913 0.5790516599999999 0.25224936 1.0000\n F F15 1.0 0.6605087 0.07905165999999998 0.24775064 1.0000\n F F16 1.0 0.16050869999999995 0.42094834 0.74775064 1.0000\n Hs Hs1 1.0 0.59641688502 0.34540533861999995 0.55135120369 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d0984ed-cbfe-47ae-9442-0abfb43a3b41", "mp_id": "mp-1201547", "action_prompt": "Insert a Cr atom in the line between atoms at indices 25 and 43, and the inserted atom must be 4.09 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho16B4Cl4O28\n_chemical_formula_sum \"Ho16 B4 Cl4 O28\"\n_cell_length_a 8.036807\n_cell_length_b 8.596474\n_cell_length_c 12.24668418\n_cell_angle_alpha 59.98757995999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.625505 0.797777 0.221046 1.0000\n Ho Ho2 1.0 0.8744950000000004 0.7977770000000001 0.721046 1.0000\n Ho Ho3 1.0 0.374495 0.20222300000000012 0.7789539999999999 1.0000\n Ho Ho4 1.0 0.125505 0.202223 0.278954 1.0000\n Ho Ho5 1.0 0.617465 0.42426500000000006 0.909306 1.0000\n Ho Ho6 1.0 0.882535 0.42426499999999995 0.409306 1.0000\n Ho Ho7 1.0 0.382535 0.575735 0.090694 1.0000\n Ho Ho8 1.0 0.117465 0.5757350000000001 0.590694 1.0000\n Ho Ho9 1.0 0.638251 0.569729 0.581106 1.0000\n Ho Ho10 1.0 0.861749 0.569729 0.081106 1.0000\n Ho Ho11 1.0 0.361749 0.430271 0.41889399999999993 1.0000\n Ho Ho12 1.0 0.138251 0.43027100000000007 0.918894 1.0000\n Ho Ho13 1.0 0.614664 0.182798 0.278828 1.0000\n Ho Ho14 1.0 0.885336 0.18279800000000002 0.778828 1.0000\n Ho Ho15 1.0 0.3853360000000002 0.8172020000000001 0.721172 1.0000\n Ho Ho16 1.0 0.114664 0.817202 0.22117199999999995 1.0000\n B B1 1.0 0.869765 0.8694429999999999 0.413919 1.0000\n B B2 1.0 0.630235 0.8694430000000001 0.9139189999999999 1.0000\n B B3 1.0 0.130235 0.13055700000000012 0.5860809999999999 1.0000\n B B4 1.0 0.369765 0.13055700000000003 0.08608099999999999 1.0000\n Cl Cl1 1.0 0.85196 0.118682 0.032184 1.0000\n Cl Cl2 1.0 0.64804 0.11868199999999997 0.532184 1.0000\n Cl Cl3 1.0 0.14804 0.8813180000000002 0.9678159999999999 1.0000\n Cl Cl4 1.0 0.35196 0.8813179999999999 0.46781599999999995 1.0000\n O O1 1.0 0.622468 0.541221 0.40311599999999986 1.0000\n O O2 1.0 0.877532 0.541221 0.9031159999999999 1.0000\n O O3 1.0 0.37753200000000015 0.45877899999999994 0.596884 1.0000\n O O4 1.0 0.122468 0.45877899999999994 0.096884 1.0000\n O O5 1.0 0.636746 0.30934100000000003 0.7745969999999999 1.0000\n O O6 1.0 0.863254 0.309341 0.2745969999999999 1.0000\n O O7 1.0 0.363254 0.690659 0.225403 1.0000\n O O8 1.0 0.136746 0.6906590000000001 0.7254029999999999 1.0000\n O O9 1.0 0.616909 0.67906 0.7177019999999998 1.0000\n O O10 1.0 0.883091 0.67906 0.217702 1.0000\n O O11 1.0 0.383091 0.32094000000000006 0.282298 1.0000\n O O12 1.0 0.116909 0.32093999999999995 0.782298 1.0000\n O O13 1.0 0.621893 0.427791 0.09261 1.0000\n O O14 1.0 0.878107 0.42779100000000003 0.59261 1.0000\n O O15 1.0 0.378107 0.572209 0.90739 1.0000\n O O16 1.0 0.12189300000000004 0.5722090000000001 0.40738999999999986 1.0000\n O O17 1.0 0.888591 0.7743399999999999 0.54344 1.0000\n O O18 1.0 0.611409 0.77434 0.04344 1.0000\n O O19 1.0 0.111409 0.22566 0.45656 1.0000\n O O20 1.0 0.388591 0.22566000000000025 0.9565599999999999 1.0000\n O O21 1.0 0.005822 0.935198 0.335326 1.0000\n O O22 1.0 0.494178 0.935198 0.835326 1.0000\n O O23 1.0 0.994178 0.06480199999999998 0.664674 1.0000\n O O24 1.0 0.505822 0.06480199999999998 0.164674 1.0000\n O O25 1.0 0.71164 0.887442 0.36450599999999994 1.0000\n O O26 1.0 0.7883600000000003 0.887442 0.864506 1.0000\n O O27 1.0 0.28836 0.11255799999999995 0.635494 1.0000\n O O28 1.0 0.21164 0.112558 0.135494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho16B4Cl4O28Cr\n_chemical_formula_sum \"Ho16 B4 Cl4 O28 Cr1\"\n_cell_length_a 8.036807\n_cell_length_b 8.596474\n_cell_length_c 12.24668418\n_cell_angle_alpha 59.98757995999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.625505 0.797777 0.221046 1.0000\n Ho Ho2 1.0 0.8744950000000004 0.7977770000000001 0.721046 1.0000\n Ho Ho3 1.0 0.374495 0.20222300000000012 0.7789539999999999 1.0000\n Ho Ho4 1.0 0.125505 0.202223 0.278954 1.0000\n Ho Ho5 1.0 0.617465 0.42426500000000006 0.909306 1.0000\n Ho Ho6 1.0 0.882535 0.42426499999999995 0.409306 1.0000\n Ho Ho7 1.0 0.382535 0.575735 0.090694 1.0000\n Ho Ho8 1.0 0.117465 0.5757350000000001 0.590694 1.0000\n Ho Ho9 1.0 0.638251 0.569729 0.581106 1.0000\n Ho Ho10 1.0 0.861749 0.569729 0.081106 1.0000\n Ho Ho11 1.0 0.361749 0.430271 0.41889399999999993 1.0000\n Ho Ho12 1.0 0.138251 0.43027100000000007 0.918894 1.0000\n Ho Ho13 1.0 0.614664 0.182798 0.278828 1.0000\n Ho Ho14 1.0 0.885336 0.18279800000000002 0.778828 1.0000\n Ho Ho15 1.0 0.3853360000000002 0.8172020000000001 0.721172 1.0000\n Ho Ho16 1.0 0.114664 0.817202 0.22117199999999995 1.0000\n B B1 1.0 0.869765 0.8694429999999999 0.413919 1.0000\n B B2 1.0 0.630235 0.8694430000000001 0.9139189999999999 1.0000\n B B3 1.0 0.130235 0.13055700000000012 0.5860809999999999 1.0000\n B B4 1.0 0.369765 0.13055700000000003 0.08608099999999999 1.0000\n Cl Cl1 1.0 0.85196 0.118682 0.032184 1.0000\n Cl Cl2 1.0 0.64804 0.11868199999999997 0.532184 1.0000\n Cl Cl3 1.0 0.14804 0.8813180000000002 0.9678159999999999 1.0000\n Cl Cl4 1.0 0.35196 0.8813179999999999 0.46781599999999995 1.0000\n O O1 1.0 0.622468 0.541221 0.40311599999999986 1.0000\n O O2 1.0 0.877532 0.541221 0.9031159999999999 1.0000\n O O3 1.0 0.37753200000000015 0.45877899999999994 0.596884 1.0000\n O O4 1.0 0.122468 0.45877899999999994 0.096884 1.0000\n O O5 1.0 0.636746 0.30934100000000003 0.7745969999999999 1.0000\n O O6 1.0 0.863254 0.309341 0.2745969999999999 1.0000\n O O7 1.0 0.363254 0.690659 0.225403 1.0000\n O O8 1.0 0.136746 0.6906590000000001 0.7254029999999999 1.0000\n O O9 1.0 0.616909 0.67906 0.7177019999999998 1.0000\n O O10 1.0 0.883091 0.67906 0.217702 1.0000\n O O11 1.0 0.383091 0.32094000000000006 0.282298 1.0000\n O O12 1.0 0.116909 0.32093999999999995 0.782298 1.0000\n O O13 1.0 0.621893 0.427791 0.09261 1.0000\n O O14 1.0 0.878107 0.42779100000000003 0.59261 1.0000\n O O15 1.0 0.378107 0.572209 0.90739 1.0000\n O O16 1.0 0.12189300000000004 0.5722090000000001 0.40738999999999986 1.0000\n O O17 1.0 0.888591 0.7743399999999999 0.54344 1.0000\n O O18 1.0 0.611409 0.77434 0.04344 1.0000\n O O19 1.0 0.111409 0.22566 0.45656 1.0000\n O O20 1.0 0.388591 0.22566000000000025 0.9565599999999999 1.0000\n O O21 1.0 0.005822 0.935198 0.335326 1.0000\n O O22 1.0 0.494178 0.935198 0.835326 1.0000\n O O23 1.0 0.994178 0.06480199999999998 0.664674 1.0000\n O O24 1.0 0.505822 0.06480199999999998 0.164674 1.0000\n O O25 1.0 0.71164 0.887442 0.36450599999999994 1.0000\n O O26 1.0 0.7883600000000003 0.887442 0.864506 1.0000\n O O27 1.0 0.28836 0.11255799999999995 0.635494 1.0000\n O O28 1.0 0.21164 0.112558 0.135494 1.0000\n Cr Cr1 1.0 0.44579709700000003 0.2625806370000001 0.9503070519999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42a35e7e-a91b-4f21-9d29-b3b8a5740adf", "mp_id": "mp-541574", "action_prompt": "Insert a Br atom in the line between atoms at indices 25 and 21, and the inserted atom must be 4.68 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Y8Co4O20\n_chemical_formula_sum \"Ba4 Y8 Co4 O20\"\n_cell_length_a 5.770025\n_cell_length_b 7.158529\n_cell_length_c 12.39054\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.9214849999999997 0.899969 1.0000\n Ba Ba2 1.0 0.75 0.07851499999999996 0.100031 1.0000\n Ba Ba3 1.0 0.75 0.42148499999999983 0.600031 1.0000\n Ba Ba4 1.0 0.25 0.578515 0.399969 1.0000\n Y Y1 1.0 0.25 0.11880899999999998 0.291588 1.0000\n Y Y2 1.0 0.75 0.8811909999999996 0.708412 1.0000\n Y Y3 1.0 0.75 0.618809 0.20841199999999993 1.0000\n Y Y4 1.0 0.25 0.38119099999999984 0.791588 1.0000\n Y Y5 1.0 0.25 0.40053599999999995 0.074575 1.0000\n Y Y6 1.0 0.75 0.599464 0.925425 1.0000\n Y Y7 1.0 0.75 0.9005359999999997 0.425425 1.0000\n Y Y8 1.0 0.25 0.09946399999999996 0.574575 1.0000\n Co Co1 1.0 0.25 0.692332 0.652002 1.0000\n Co Co2 1.0 0.75 0.307668 0.347998 1.0000\n Co Co3 1.0 0.75 0.19233199999999995 0.847998 1.0000\n Co Co4 1.0 0.25 0.8076679999999998 0.152002 1.0000\n O O1 1.0 0.9954400000000002 0.166538 0.434333 1.0000\n O O2 1.0 0.4954400000000001 0.833462 0.565667 1.0000\n O O3 1.0 0.004560000000000001 0.6665379999999999 0.065667 1.0000\n O O4 1.0 0.50456 0.3334619999999998 0.934333 1.0000\n O O5 1.0 0.004560000000000001 0.833462 0.565667 1.0000\n O O6 1.0 0.50456 0.166538 0.434333 1.0000\n O O7 1.0 0.9954400000000002 0.3334619999999998 0.934333 1.0000\n O O8 1.0 0.4954400000000001 0.6665379999999999 0.065667 1.0000\n O O9 1.0 0.501536 0.359341 0.225006 1.0000\n O O10 1.0 0.001536 0.640659 0.7749939999999998 1.0000\n O O11 1.0 0.49846400000000013 0.8593409999999998 0.274994 1.0000\n O O12 1.0 0.998464 0.14065899999999995 0.725006 1.0000\n O O13 1.0 0.49846400000000013 0.640659 0.7749939999999998 1.0000\n O O14 1.0 0.998464 0.359341 0.225006 1.0000\n O O15 1.0 0.501536 0.14065899999999995 0.725006 1.0000\n O O16 1.0 0.001536 0.8593409999999998 0.274994 1.0000\n O O17 1.0 0.25 0.07464 0.101859 1.0000\n O O18 1.0 0.75 0.9253599999999996 0.898141 1.0000\n O O19 1.0 0.75 0.5746399999999997 0.398141 1.0000\n O O20 1.0 0.25 0.42536 0.601859 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Y8Co4O20Br\n_chemical_formula_sum \"Ba4 Y8 Co4 O20 Br1\"\n_cell_length_a 5.770025\n_cell_length_b 7.158529\n_cell_length_c 12.39054\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25 0.9214849999999997 0.899969 1.0000\n Ba Ba2 1.0 0.75 0.07851499999999996 0.100031 1.0000\n Ba Ba3 1.0 0.75 0.42148499999999983 0.600031 1.0000\n Ba Ba4 1.0 0.25 0.578515 0.399969 1.0000\n Y Y1 1.0 0.25 0.11880899999999998 0.291588 1.0000\n Y Y2 1.0 0.75 0.8811909999999996 0.708412 1.0000\n Y Y3 1.0 0.75 0.618809 0.20841199999999993 1.0000\n Y Y4 1.0 0.25 0.38119099999999984 0.791588 1.0000\n Y Y5 1.0 0.25 0.40053599999999995 0.074575 1.0000\n Y Y6 1.0 0.75 0.599464 0.925425 1.0000\n Y Y7 1.0 0.75 0.9005359999999997 0.425425 1.0000\n Y Y8 1.0 0.25 0.09946399999999996 0.574575 1.0000\n Co Co1 1.0 0.25 0.692332 0.652002 1.0000\n Co Co2 1.0 0.75 0.307668 0.347998 1.0000\n Co Co3 1.0 0.75 0.19233199999999995 0.847998 1.0000\n Co Co4 1.0 0.25 0.8076679999999998 0.152002 1.0000\n O O1 1.0 0.9954400000000002 0.166538 0.434333 1.0000\n O O2 1.0 0.4954400000000001 0.833462 0.565667 1.0000\n O O3 1.0 0.004560000000000001 0.6665379999999999 0.065667 1.0000\n O O4 1.0 0.50456 0.3334619999999998 0.934333 1.0000\n O O5 1.0 0.004560000000000001 0.833462 0.565667 1.0000\n O O6 1.0 0.50456 0.166538 0.434333 1.0000\n O O7 1.0 0.9954400000000002 0.3334619999999998 0.934333 1.0000\n O O8 1.0 0.4954400000000001 0.6665379999999999 0.065667 1.0000\n O O9 1.0 0.501536 0.359341 0.225006 1.0000\n O O10 1.0 0.001536 0.640659 0.7749939999999998 1.0000\n O O11 1.0 0.49846400000000013 0.8593409999999998 0.274994 1.0000\n O O12 1.0 0.998464 0.14065899999999995 0.725006 1.0000\n O O13 1.0 0.49846400000000013 0.640659 0.7749939999999998 1.0000\n O O14 1.0 0.998464 0.359341 0.225006 1.0000\n O O15 1.0 0.501536 0.14065899999999995 0.725006 1.0000\n O O16 1.0 0.001536 0.8593409999999998 0.274994 1.0000\n O O17 1.0 0.25 0.07464 0.101859 1.0000\n O O18 1.0 0.75 0.9253599999999996 0.898141 1.0000\n O O19 1.0 0.75 0.5746399999999997 0.398141 1.0000\n O O20 1.0 0.25 0.42536 0.601859 1.0000\n Br Br1 1.0 0.384337264 0.279852919 0.5157509789999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2301dece-57dc-447a-9ee5-cb2449d47145", "mp_id": "mp-780652", "action_prompt": "Insert a Fm atom in the line between atoms at indices 11 and 87, and the inserted atom must be 2.70 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6P16O58\n_chemical_formula_sum \"Li8 V6 P16 O58\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6P16O58Fm\n_chemical_formula_sum \"Li8 V6 P16 O58 Fm1\"\n_cell_length_a 9.759701\n_cell_length_b 9.77116265\n_cell_length_c 14.158486300000002\n_cell_angle_alpha 90.21434484\n_cell_angle_beta 90.02953718999999\n_cell_angle_gamma 119.85808647999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09508099999999996 0.322751 0.445537 1.0000\n Li Li2 1.0 0.6883949999999999 0.771124 0.439168 1.0000\n Li Li3 1.0 0.666221 0.90142 0.940657 1.0000\n Li Li4 1.0 0.09272799999999998 0.762822 0.938216 1.0000\n Li Li5 1.0 0.7746729999999998 0.090433 0.561306 1.0000\n Li Li6 1.0 0.222079 0.915341 0.444401 1.0000\n Li Li7 1.0 0.33050199999999996 0.099971 0.055492 1.0000\n Li Li8 1.0 0.98993 0.037829 0.9989979999999998 1.0000\n V V1 1.0 0.5667850000000001 0.9985020000000001 0.749211 1.0000\n V V2 1.0 0.432603 0.00018799999999999953 0.252888 1.0000\n V V3 1.0 0.9993449999999998 0.43476 0.244243 1.0000\n V V4 1.0 0.9977399999999998 0.563161 0.750906 1.0000\n V V5 1.0 0.431055 0.43627299999999997 0.7535309999999998 1.0000\n V V6 1.0 0.565725 0.560819 0.245962 1.0000\n P P1 1.0 0.223131 0.305018 0.159273 1.0000\n P P2 1.0 0.08867599999999995 0.316548 0.6605359999999999 1.0000\n P P3 1.0 0.681513 0.766017 0.653961 1.0000\n P P4 1.0 0.33405599999999996 0.668611 0.871764 1.0000\n P P5 1.0 0.331937 0.663392 0.367906 1.0000\n P P6 1.0 0.6846510000000001 0.910654 0.15851699999999996 1.0000\n P P7 1.0 0.7726 0.091576 0.339235 1.0000\n P P8 1.0 0.086879 0.773722 0.15487 1.0000\n P P9 1.0 0.915354 0.222265 0.842669 1.0000\n P P10 1.0 0.22763499999999998 0.908083 0.660346 1.0000\n P P11 1.0 0.314557 0.089131 0.83963 1.0000\n P P12 1.0 0.664735 0.332826 0.632114 1.0000\n P P13 1.0 0.6651479999999999 0.331629 0.129552 1.0000\n P P14 1.0 0.3152539999999999 0.231384 0.34498599999999996 1.0000\n P P15 1.0 0.914037 0.685763 0.337871 1.0000\n P P16 1.0 0.776861 0.69479 0.8384359999999997 1.0000\n O O1 1.0 0.234452 0.244544 0.42966499999999985 1.0000\n O O2 1.0 0.25684199999999996 0.341702 0.665841 1.0000\n O O3 1.0 0.9963009999999999 0.20342399999999997 0.925229 1.0000\n O O4 1.0 0.08628499999999996 0.342264 0.165512 1.0000\n O O5 1.0 0.383091 0.462546 0.169541 1.0000\n O O6 1.0 0.32835499999999995 0.517787 0.824571 1.0000\n O O7 1.0 0.520946 0.618379 0.679352 1.0000\n O O8 1.0 0.792569 0.802831 0.9176689999999997 1.0000\n O O9 1.0 0.654864 0.739447 0.171872 1.0000\n O O10 1.0 0.182101 0.514463 0.3239979999999999 1.0000\n O O11 1.0 0.096483 0.47727700000000006 0.680495 1.0000\n O O12 1.0 0.481034 0.663738 0.3244949999999999 1.0000\n O O13 1.0 0.331664 0.66508 0.9767219999999999 1.0000\n O O14 1.0 0.330815 0.656593 0.472839 1.0000\n O O15 1.0 0.488698 0.812626 0.833321 1.0000\n O O16 1.0 0.09174200000000002 0.617894 0.172994 1.0000\n O O17 1.0 0.185738 0.674924 0.831525 1.0000\n O O18 1.0 0.6652259999999999 0.916452 0.660502 1.0000\n O O19 1.0 0.7954819999999999 0.004105 0.248827 1.0000\n O O20 1.0 0.760101 0.002947999999999999 0.4281679999999998 1.0000\n O O21 1.0 0.771083 0.97815 0.06867 1.0000\n O O22 1.0 0.529925 0.912705 0.17096899999999998 1.0000\n O O23 1.0 0.329587 0.813899 0.330281 1.0000\n O O24 1.0 0.740728 0.084973 0.8365379999999998 1.0000\n O O25 1.0 0.38047800000000004 0.900641 0.680842 1.0000\n O O26 1.0 0.08389500000000001 0.738685 0.671679 1.0000\n O O27 1.0 0.992451 0.201391 0.745454 1.0000\n O O28 1.0 0.001980000000000001 0.24527599999999997 0.569952 1.0000\n O O29 1.0 0.008519000000000011 0.773122 0.4212119999999999 1.0000\n O O30 1.0 0.9206199999999998 0.258549 0.338797 1.0000\n O O31 1.0 0.62185 0.102622 0.3209689999999999 1.0000\n O O32 1.0 0.25616 0.917654 0.165034 1.0000\n O O33 1.0 0.668678 0.182343 0.667169 1.0000\n O O34 1.0 0.47076399999999996 0.090302 0.829232 1.0000\n O O35 1.0 0.22384 0.006327 0.927485 1.0000\n O O36 1.0 0.23337800000000003 0.983765 0.569594 1.0000\n O O37 1.0 0.206581 0.0018099999999999998 0.748125 1.0000\n O O38 1.0 0.33836299999999997 0.085222 0.343788 1.0000\n O O39 1.0 0.813524 0.329792 0.175344 1.0000\n O O40 1.0 0.921047 0.38301499999999994 0.831362 1.0000\n O O41 1.0 0.511335 0.186679 0.16676699999999994 1.0000\n O O42 1.0 0.6725019999999999 0.343157 0.025407 1.0000\n O O43 1.0 0.672859 0.344898 0.527969 1.0000\n O O44 1.0 0.52469 0.34043 0.680837 1.0000\n O O45 1.0 0.9085359999999998 0.525712 0.319669 1.0000\n O O46 1.0 0.8177179999999997 0.47593500000000005 0.682091 1.0000\n O O47 1.0 0.34196 0.259439 0.833647 1.0000\n O O48 1.0 0.206141 0.205177 0.252448 1.0000\n O O49 1.0 0.20917699999999997 0.205884 0.075474 1.0000\n O O50 1.0 0.47573699999999997 0.381754 0.322496 1.0000\n O O51 1.0 0.6707559999999999 0.482487 0.177613 1.0000\n O O52 1.0 0.616797 0.5386719999999999 0.831016 1.0000\n O O53 1.0 0.91551 0.658235 0.840326 1.0000\n O O54 1.0 0.015603000000000025 0.775711 0.062756 1.0000\n O O55 1.0 0.989189 0.787244 0.241783 1.0000\n O O56 1.0 0.743377 0.65941 0.338486 1.0000\n O O57 1.0 0.747176 0.753234 0.56246 1.0000\n O O58 1.0 0.799273 0.784558 0.7392539999999999 1.0000\n Fm Fm1 1.0 0.8471035469999999 0.7312013230000001 0.7420621319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a4e7a7d-7bb4-401a-9e1b-82f9b3c01113", "mp_id": "mp-1209287", "action_prompt": "Insert a Ds atom in the line between atoms at indices 10 and 43, and the inserted atom must be 1.91 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Sb8Cl8F24\n_chemical_formula_sum \"Rb8 Sb8 Cl8 F24\"\n_cell_length_a 8.238391\n_cell_length_b 8.530666\n_cell_length_c 15.415517\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.181541 0.192472 0.442241 1.0000\n Rb Rb2 1.0 0.818459 0.807528 0.557759 1.0000\n Rb Rb3 1.0 0.318459 0.807528 0.942241 1.0000\n Rb Rb4 1.0 0.818459 0.6924719999999998 0.05775900000000002 1.0000\n Rb Rb5 1.0 0.681541 0.192472 0.05775900000000002 1.0000\n Rb Rb6 1.0 0.181541 0.307528 0.942241 1.0000\n Rb Rb7 1.0 0.681541 0.307528 0.557759 1.0000\n Rb Rb8 1.0 0.318459 0.6924719999999998 0.442241 1.0000\n Sb Sb1 1.0 0.129024 0.003567 0.175726 1.0000\n Sb Sb2 1.0 0.870976 0.996433 0.824274 1.0000\n Sb Sb3 1.0 0.370976 0.996433 0.675726 1.0000\n Sb Sb4 1.0 0.870976 0.503567 0.324274 1.0000\n Sb Sb5 1.0 0.629024 0.003567 0.324274 1.0000\n Sb Sb6 1.0 0.129024 0.49643299999999996 0.675726 1.0000\n Sb Sb7 1.0 0.629024 0.49643299999999996 0.824274 1.0000\n Sb Sb8 1.0 0.370976 0.503567 0.175726 1.0000\n Cl Cl1 1.0 0.018344 0.378114 0.149736 1.0000\n Cl Cl2 1.0 0.9816559999999999 0.621886 0.850264 1.0000\n Cl Cl3 1.0 0.481656 0.621886 0.649736 1.0000\n Cl Cl4 1.0 0.9816559999999999 0.878114 0.350264 1.0000\n Cl Cl5 1.0 0.518344 0.378114 0.350264 1.0000\n Cl Cl6 1.0 0.018344 0.12188600000000001 0.649736 1.0000\n Cl Cl7 1.0 0.518344 0.12188600000000001 0.850264 1.0000\n Cl Cl8 1.0 0.481656 0.878114 0.149736 1.0000\n F F1 1.0 0.157883 0.04251 0.04997 1.0000\n F F2 1.0 0.842117 0.9574900000000001 0.9500300000000004 1.0000\n F F3 1.0 0.342117 0.9574900000000001 0.54997 1.0000\n F F4 1.0 0.842117 0.54251 0.45003 1.0000\n F F5 1.0 0.657883 0.04251 0.45003 1.0000\n F F6 1.0 0.157883 0.45749 0.54997 1.0000\n F F7 1.0 0.657883 0.45749 0.9500300000000004 1.0000\n F F8 1.0 0.342117 0.54251 0.04997 1.0000\n F F9 1.0 0.391203 0.0030329999999999997 0.3456230000000002 1.0000\n F F10 1.0 0.608797 0.9969669999999999 0.654377 1.0000\n F F11 1.0 0.108797 0.9969669999999999 0.845623 1.0000\n F F12 1.0 0.608797 0.5030329999999998 0.15437700000000001 1.0000\n F F13 1.0 0.891203 0.0030329999999999997 0.15437700000000001 1.0000\n F F14 1.0 0.391203 0.496967 0.845623 1.0000\n F F15 1.0 0.891203 0.496967 0.654377 1.0000\n F F16 1.0 0.108797 0.5030329999999998 0.3456230000000002 1.0000\n F F17 1.0 0.387028 0.278945 0.146412 1.0000\n F F18 1.0 0.612972 0.721055 0.8535880000000003 1.0000\n F F19 1.0 0.112972 0.721055 0.6464120000000003 1.0000\n F F20 1.0 0.612972 0.778945 0.3535880000000002 1.0000\n F F21 1.0 0.887028 0.278945 0.3535880000000002 1.0000\n F F22 1.0 0.387028 0.221055 0.6464120000000003 1.0000\n F F23 1.0 0.887028 0.221055 0.8535880000000003 1.0000\n F F24 1.0 0.112972 0.778945 0.146412 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Sb8Cl8F24Ds\n_chemical_formula_sum \"Rb8 Sb8 Cl8 F24 Ds1\"\n_cell_length_a 8.238391\n_cell_length_b 8.530666\n_cell_length_c 15.415517\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.181541 0.192472 0.442241 1.0000\n Rb Rb2 1.0 0.818459 0.807528 0.557759 1.0000\n Rb Rb3 1.0 0.318459 0.807528 0.942241 1.0000\n Rb Rb4 1.0 0.818459 0.6924719999999998 0.05775900000000002 1.0000\n Rb Rb5 1.0 0.681541 0.192472 0.05775900000000002 1.0000\n Rb Rb6 1.0 0.181541 0.307528 0.942241 1.0000\n Rb Rb7 1.0 0.681541 0.307528 0.557759 1.0000\n Rb Rb8 1.0 0.318459 0.6924719999999998 0.442241 1.0000\n Sb Sb1 1.0 0.129024 0.003567 0.175726 1.0000\n Sb Sb2 1.0 0.870976 0.996433 0.824274 1.0000\n Sb Sb3 1.0 0.370976 0.996433 0.675726 1.0000\n Sb Sb4 1.0 0.870976 0.503567 0.324274 1.0000\n Sb Sb5 1.0 0.629024 0.003567 0.324274 1.0000\n Sb Sb6 1.0 0.129024 0.49643299999999996 0.675726 1.0000\n Sb Sb7 1.0 0.629024 0.49643299999999996 0.824274 1.0000\n Sb Sb8 1.0 0.370976 0.503567 0.175726 1.0000\n Cl Cl1 1.0 0.018344 0.378114 0.149736 1.0000\n Cl Cl2 1.0 0.9816559999999999 0.621886 0.850264 1.0000\n Cl Cl3 1.0 0.481656 0.621886 0.649736 1.0000\n Cl Cl4 1.0 0.9816559999999999 0.878114 0.350264 1.0000\n Cl Cl5 1.0 0.518344 0.378114 0.350264 1.0000\n Cl Cl6 1.0 0.018344 0.12188600000000001 0.649736 1.0000\n Cl Cl7 1.0 0.518344 0.12188600000000001 0.850264 1.0000\n Cl Cl8 1.0 0.481656 0.878114 0.149736 1.0000\n F F1 1.0 0.157883 0.04251 0.04997 1.0000\n F F2 1.0 0.842117 0.9574900000000001 0.9500300000000004 1.0000\n F F3 1.0 0.342117 0.9574900000000001 0.54997 1.0000\n F F4 1.0 0.842117 0.54251 0.45003 1.0000\n F F5 1.0 0.657883 0.04251 0.45003 1.0000\n F F6 1.0 0.157883 0.45749 0.54997 1.0000\n F F7 1.0 0.657883 0.45749 0.9500300000000004 1.0000\n F F8 1.0 0.342117 0.54251 0.04997 1.0000\n F F9 1.0 0.391203 0.0030329999999999997 0.3456230000000002 1.0000\n F F10 1.0 0.608797 0.9969669999999999 0.654377 1.0000\n F F11 1.0 0.108797 0.9969669999999999 0.845623 1.0000\n F F12 1.0 0.608797 0.5030329999999998 0.15437700000000001 1.0000\n F F13 1.0 0.891203 0.0030329999999999997 0.15437700000000001 1.0000\n F F14 1.0 0.391203 0.496967 0.845623 1.0000\n F F15 1.0 0.891203 0.496967 0.654377 1.0000\n F F16 1.0 0.108797 0.5030329999999998 0.3456230000000002 1.0000\n F F17 1.0 0.387028 0.278945 0.146412 1.0000\n F F18 1.0 0.612972 0.721055 0.8535880000000003 1.0000\n F F19 1.0 0.112972 0.721055 0.6464120000000003 1.0000\n F F20 1.0 0.612972 0.778945 0.3535880000000002 1.0000\n F F21 1.0 0.887028 0.278945 0.3535880000000002 1.0000\n F F22 1.0 0.387028 0.221055 0.6464120000000003 1.0000\n F F23 1.0 0.887028 0.221055 0.8535880000000003 1.0000\n F F24 1.0 0.112972 0.778945 0.146412 1.0000\n Ds Ds1 1.0 0.45277064799999994 0.922922056 0.5668433560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c09d4305-0185-423d-b96b-03a91c201ed7", "mp_id": "mp-9619", "action_prompt": "Insert a Mn atom in the line between atoms at indices 3 and 16, and the inserted atom must be 4.90 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThFe4P12\n_chemical_formula_sum \"Th1 Fe4 P12\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThFe4P12Mn\n_chemical_formula_sum \"Th1 Fe4 P12 Mn1\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n Mn Mn1 1.0 0.53535374452 0.49717598860000006 0.70082141808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3549683-46e9-4367-b441-b3945787df2f", "mp_id": "mp-1120783", "action_prompt": "Insert a Ac atom in the line between atoms at indices 29 and 45, and the inserted atom must be 3.75 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al30C30\n_chemical_formula_sum \"Al30 C30\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al30C30Ac\n_chemical_formula_sum \"Al30 C30 Ac1\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n Ac Ac1 1.0 0.5433573899999997 0.4755038300000002 0.7742121399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7db844c7-52e1-4b28-bc81-c7042b3d27ca", "mp_id": "mp-1212973", "action_prompt": "Insert a Fr atom in the line between atoms at indices 6 and 3, and the inserted atom must be 1.18 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu3Ti2O7\n_chemical_formula_sum \"Eu3 Ti2 O7\"\n_cell_length_a 10.51063287\n_cell_length_b 10.510632869999998\n_cell_length_c 10.51063287\n_cell_angle_alpha 158.47110958\n_cell_angle_beta 158.47110958\n_cell_angle_gamma 30.631133560000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.31570400000000004 0.315704 0.0 1.0000\n Eu Eu2 1.0 0.6842959999999999 0.684296 0.0 1.0000\n Eu Eu3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ti Ti1 1.0 0.097862 0.097862 0.0 1.0000\n Ti Ti2 1.0 0.9021380000000002 0.9021379999999998 0.0 1.0000\n O O1 1.0 0.5964849999999999 0.09648499999999999 0.4999999999999999 1.0000\n O O2 1.0 0.403515 0.903515 0.4999999999999999 1.0000\n O O3 1.0 0.09648499999999997 0.596485 0.4999999999999999 1.0000\n O O4 1.0 0.9035150000000004 0.403515 0.4999999999999999 1.0000\n O O5 1.0 0.197219 0.197219 0.0 1.0000\n O O6 1.0 0.802781 0.802781 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu3Ti2O7Fr\n_chemical_formula_sum \"Eu3 Ti2 O7 Fr1\"\n_cell_length_a 10.51063287\n_cell_length_b 10.510632869999998\n_cell_length_c 10.51063287\n_cell_angle_alpha 158.47110958\n_cell_angle_beta 158.47110958\n_cell_angle_gamma 30.631133560000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.31570400000000004 0.315704 0.0 1.0000\n Eu Eu2 1.0 0.6842959999999999 0.684296 0.0 1.0000\n Eu Eu3 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ti Ti1 1.0 0.097862 0.097862 0.0 1.0000\n Ti Ti2 1.0 0.9021380000000002 0.9021379999999998 0.0 1.0000\n O O1 1.0 0.5964849999999999 0.09648499999999999 0.4999999999999999 1.0000\n O O2 1.0 0.403515 0.903515 0.4999999999999999 1.0000\n O O3 1.0 0.09648499999999997 0.596485 0.4999999999999999 1.0000\n O O4 1.0 0.9035150000000004 0.403515 0.4999999999999999 1.0000\n O O5 1.0 0.197219 0.197219 0.0 1.0000\n O O6 1.0 0.802781 0.802781 0.0 1.0000\n O O7 1.0 0.0 0.0 0.0 1.0000\n Fr Fr1 1.0 0.34819180699999996 0.757691807 0.4094999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ac74fc1-f875-4ddc-a848-e378e93db3af", "mp_id": "mp-699431", "action_prompt": "Insert a O atom in the line between atoms at indices 1 and 26, and the inserted atom must be 3.70 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H8Se4O16\n_chemical_formula_sum \"Al2 H8 Se4 O16\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H8Se4O17\n_chemical_formula_sum \"Al2 H8 Se4 O17\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n O O17 1.0 0.221683952 0.313108436 0.253965536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e7be81d-04ec-4e90-8454-c00ac3803c00", "mp_id": "mp-758323", "action_prompt": "Insert a Pt atom in the line between atoms at indices 2 and 9, and the inserted atom must be 4.09 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24Pt\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24 Pt1\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n Pt Pt1 1.0 0.21157749699999992 0.725673667 0.5085251980000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ccdd5dde-b9c1-4cb2-9418-6648dc1671c2", "mp_id": "mp-1213028", "action_prompt": "Insert a Pd atom in the line between atoms at indices 3 and 7, and the inserted atom must be 3.33 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural ErMn6Sn4Ge2\n_chemical_formula_sum \"Er1 Mn6 Sn4 Ge2\"\n_cell_length_a 5.3464204\n_cell_length_b 5.3464204\n_cell_length_c 8.664624\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000494\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.4999999999999999 0.767542 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.767542 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.0 0.767542 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.23245799999999997 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.333333 0.666667 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.0 0.666769 1.0000\n Sn Sn4 1.0 0.0 0.0 0.333231 1.0000\n Ge Ge1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n Ge Ge2 1.0 0.333333 0.666667 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural ErMn6Sn4Ge2Pd\n_chemical_formula_sum \"Er1 Mn6 Sn4 Ge2 Pd1\"\n_cell_length_a 5.3464204\n_cell_length_b 5.3464204\n_cell_length_c 8.664624\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000494\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.4999999999999999 0.767542 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.767542 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.23245799999999997 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.0 0.767542 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.23245799999999997 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.333333 0.666667 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.0 0.666769 1.0000\n Sn Sn4 1.0 0.0 0.0 0.333231 1.0000\n Ge Ge1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n Ge Ge2 1.0 0.333333 0.666667 0.0 1.0000\n Pd Pd1 1.0 0.47333356999999987 0.38166643 0.57758718 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c369fef-e96f-4625-b329-833b5a68e330", "mp_id": "mp-707519", "action_prompt": "Insert a Al atom in the line between atoms at indices 2 and 41, and the inserted atom must be 7.51 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Si8HO32\n_chemical_formula_sum \"Mg16 Si8 H1 O32\"\n_cell_length_a 6.102962\n_cell_length_b 9.63574753\n_cell_length_c 10.39727497\n_cell_angle_alpha 90.16461189\n_cell_angle_beta 90.64687078\n_cell_angle_gamma 90.73067906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.006103 0.998352 0.9986350000000002 1.0000\n Mg Mg2 1.0 0.001831 0.247892 0.502269 1.0000\n Mg Mg3 1.0 0.502892 0.9943170000000001 0.989674 1.0000\n Mg Mg4 1.0 0.502586 0.243463 0.513783 1.0000\n Mg Mg5 1.0 0.226233 0.508127 0.274509 1.0000\n Mg Mg6 1.0 0.789546 0.23633600000000002 0.21371200000000004 1.0000\n Mg Mg7 1.0 0.752307 0.0014489999999999998 0.721901 1.0000\n Mg Mg8 1.0 0.250043 0.254743 0.780206 1.0000\n Mg Mg9 1.0 0.998607 0.50249 0.996839 1.0000\n Mg Mg10 1.0 0.996767 0.7496470000000001 0.500625 1.0000\n Mg Mg11 1.0 0.499112 0.501127 0.9993970000000001 1.0000\n Mg Mg12 1.0 0.49665700000000007 0.749909 0.499665 1.0000\n Mg Mg13 1.0 0.250027 0.9950070000000001 0.281756 1.0000\n Mg Mg14 1.0 0.746952 0.748135 0.22024400000000002 1.0000\n Mg Mg15 1.0 0.747631 0.50421 0.721765 1.0000\n Mg Mg16 1.0 0.250236 0.752515 0.776424 1.0000\n Si Si1 1.0 0.254845 0.21881500000000004 0.09639500000000001 1.0000\n Si Si2 1.0 0.744243 0.46144 0.4029940000000001 1.0000\n Si Si3 1.0 0.7508110000000001 0.285939 0.905103 1.0000\n Si Si4 1.0 0.24773200000000004 0.034103 0.597463 1.0000\n Si Si5 1.0 0.251949 0.716795 0.093001 1.0000\n Si Si6 1.0 0.750544 0.963982 0.405262 1.0000\n Si Si7 1.0 0.752859 0.7847540000000002 0.9038180000000002 1.0000\n Si Si8 1.0 0.24655300000000005 0.53498 0.594392 1.0000\n H H1 1.0 0.478729 0.29863200000000006 0.279187 1.0000\n O O1 1.0 0.240679 0.38827 0.092363 1.0000\n O O2 1.0 0.7532939999999999 0.134492 0.4072160000000001 1.0000\n O O3 1.0 0.7543070000000001 0.115903 0.909025 1.0000\n O O4 1.0 0.248283 0.365129 0.593679 1.0000\n O O5 1.0 0.251483 0.10916 0.45173700000000006 1.0000\n O O6 1.0 0.750227 0.359497 0.052132 1.0000\n O O7 1.0 0.746633 0.38854200000000005 0.547694 1.0000\n O O8 1.0 0.269016 0.141249 0.9534350000000001 1.0000\n O O9 1.0 0.045421 0.132233 0.160209 1.0000\n O O10 1.0 0.949719 0.387283 0.328891 1.0000\n O O11 1.0 0.536494 0.361109 0.8354050000000001 1.0000\n O O12 1.0 0.465414 0.10834900000000001 0.668387 1.0000\n O O13 1.0 0.968087 0.36009300000000005 0.837637 1.0000\n O O14 1.0 0.034166 0.10971000000000002 0.664847 1.0000\n O O15 1.0 0.464186 0.170054 0.18858 1.0000\n O O16 1.0 0.503843 0.385506 0.339953 1.0000\n O O17 1.0 0.258831 0.8869400000000001 0.092141 1.0000\n O O18 1.0 0.7404050000000001 0.630008 0.40370200000000006 1.0000\n O O19 1.0 0.7500270000000001 0.615135 0.9058820000000001 1.0000\n O O20 1.0 0.24803999999999998 0.8644880000000001 0.593031 1.0000\n O O21 1.0 0.24271700000000002 0.608436 0.447577 1.0000\n O O22 1.0 0.750856 0.8597210000000001 0.049874 1.0000\n O O23 1.0 0.7488130000000002 0.889236 0.551091 1.0000\n O O24 1.0 0.25087 0.641996 0.947166 1.0000\n O O25 1.0 0.032491 0.644103 0.160966 1.0000\n O O26 1.0 0.96483 0.8886450000000001 0.337707 1.0000\n O O27 1.0 0.537786 0.85852 0.833343 1.0000\n O O28 1.0 0.465557 0.610165 0.661508 1.0000\n O O29 1.0 0.968982 0.8604020000000001 0.8365520000000001 1.0000\n O O30 1.0 0.032309 0.609328 0.6624760000000001 1.0000\n O O31 1.0 0.462919 0.639295 0.164043 1.0000\n O O32 1.0 0.53322 0.889894 0.3349690000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Si8HO32Al\n_chemical_formula_sum \"Mg16 Si8 H1 O32 Al1\"\n_cell_length_a 6.102962\n_cell_length_b 9.63574753\n_cell_length_c 10.39727497\n_cell_angle_alpha 90.16461189\n_cell_angle_beta 90.64687078\n_cell_angle_gamma 90.73067906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.006103 0.998352 0.9986350000000002 1.0000\n Mg Mg2 1.0 0.001831 0.247892 0.502269 1.0000\n Mg Mg3 1.0 0.502892 0.9943170000000001 0.989674 1.0000\n Mg Mg4 1.0 0.502586 0.243463 0.513783 1.0000\n Mg Mg5 1.0 0.226233 0.508127 0.274509 1.0000\n Mg Mg6 1.0 0.789546 0.23633600000000002 0.21371200000000004 1.0000\n Mg Mg7 1.0 0.752307 0.0014489999999999998 0.721901 1.0000\n Mg Mg8 1.0 0.250043 0.254743 0.780206 1.0000\n Mg Mg9 1.0 0.998607 0.50249 0.996839 1.0000\n Mg Mg10 1.0 0.996767 0.7496470000000001 0.500625 1.0000\n Mg Mg11 1.0 0.499112 0.501127 0.9993970000000001 1.0000\n Mg Mg12 1.0 0.49665700000000007 0.749909 0.499665 1.0000\n Mg Mg13 1.0 0.250027 0.9950070000000001 0.281756 1.0000\n Mg Mg14 1.0 0.746952 0.748135 0.22024400000000002 1.0000\n Mg Mg15 1.0 0.747631 0.50421 0.721765 1.0000\n Mg Mg16 1.0 0.250236 0.752515 0.776424 1.0000\n Si Si1 1.0 0.254845 0.21881500000000004 0.09639500000000001 1.0000\n Si Si2 1.0 0.744243 0.46144 0.4029940000000001 1.0000\n Si Si3 1.0 0.7508110000000001 0.285939 0.905103 1.0000\n Si Si4 1.0 0.24773200000000004 0.034103 0.597463 1.0000\n Si Si5 1.0 0.251949 0.716795 0.093001 1.0000\n Si Si6 1.0 0.750544 0.963982 0.405262 1.0000\n Si Si7 1.0 0.752859 0.7847540000000002 0.9038180000000002 1.0000\n Si Si8 1.0 0.24655300000000005 0.53498 0.594392 1.0000\n H H1 1.0 0.478729 0.29863200000000006 0.279187 1.0000\n O O1 1.0 0.240679 0.38827 0.092363 1.0000\n O O2 1.0 0.7532939999999999 0.134492 0.4072160000000001 1.0000\n O O3 1.0 0.7543070000000001 0.115903 0.909025 1.0000\n O O4 1.0 0.248283 0.365129 0.593679 1.0000\n O O5 1.0 0.251483 0.10916 0.45173700000000006 1.0000\n O O6 1.0 0.750227 0.359497 0.052132 1.0000\n O O7 1.0 0.746633 0.38854200000000005 0.547694 1.0000\n O O8 1.0 0.269016 0.141249 0.9534350000000001 1.0000\n O O9 1.0 0.045421 0.132233 0.160209 1.0000\n O O10 1.0 0.949719 0.387283 0.328891 1.0000\n O O11 1.0 0.536494 0.361109 0.8354050000000001 1.0000\n O O12 1.0 0.465414 0.10834900000000001 0.668387 1.0000\n O O13 1.0 0.968087 0.36009300000000005 0.837637 1.0000\n O O14 1.0 0.034166 0.10971000000000002 0.664847 1.0000\n O O15 1.0 0.464186 0.170054 0.18858 1.0000\n O O16 1.0 0.503843 0.385506 0.339953 1.0000\n O O17 1.0 0.258831 0.8869400000000001 0.092141 1.0000\n O O18 1.0 0.7404050000000001 0.630008 0.40370200000000006 1.0000\n O O19 1.0 0.7500270000000001 0.615135 0.9058820000000001 1.0000\n O O20 1.0 0.24803999999999998 0.8644880000000001 0.593031 1.0000\n O O21 1.0 0.24271700000000002 0.608436 0.447577 1.0000\n O O22 1.0 0.750856 0.8597210000000001 0.049874 1.0000\n O O23 1.0 0.7488130000000002 0.889236 0.551091 1.0000\n O O24 1.0 0.25087 0.641996 0.947166 1.0000\n O O25 1.0 0.032491 0.644103 0.160966 1.0000\n O O26 1.0 0.96483 0.8886450000000001 0.337707 1.0000\n O O27 1.0 0.537786 0.85852 0.833343 1.0000\n O O28 1.0 0.465557 0.610165 0.661508 1.0000\n O O29 1.0 0.968982 0.8604020000000001 0.8365520000000001 1.0000\n O O30 1.0 0.032309 0.609328 0.6624760000000001 1.0000\n O O31 1.0 0.462919 0.639295 0.164043 1.0000\n O O32 1.0 0.53322 0.889894 0.3349690000000001 1.0000\n Al Al1 1.0 0.30959568800000004 0.9092744159999999 0.27882786400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33e2aac2-d2cd-41e9-9b22-b22c78d354ff", "mp_id": "mp-1043069", "action_prompt": "Insert a Db atom in the line between atoms at indices 7 and 6, and the inserted atom must be 1.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural ZnCr4Cu3O12\n_chemical_formula_sum \"Zn1 Cr4 Cu3 O12\"\n_cell_length_a 6.35183077\n_cell_length_b 6.365661799999999\n_cell_length_c 6.36522988\n_cell_angle_alpha 70.48853784\n_cell_angle_beta 70.56204123999999\n_cell_angle_gamma 109.42098417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.999999 1.0000000000344625e-06 0.9999979999999999 1.0000\n Cr Cr1 1.0 0.500017 0.500006 0.499994 1.0000\n Cr Cr2 1.0 0.999995 0.500004 2e-06 1.0000\n Cr Cr3 1.0 7.999999999995119e-06 0.0 0.49999 1.0000\n Cr Cr4 1.0 0.49998699999999996 0.9999930000000002 2.1e-05 1.0000\n Cu Cu1 1.0 0.5000040000000003 0.5000040000000001 0.9999939999999999 1.0000\n Cu Cu2 1.0 0.49999299999999997 0.999998 0.500003 1.0000\n Cu Cu3 1.0 0.9999970000000001 0.4999970000000001 0.500006 1.0000\n O O1 1.0 0.691116 0.17005600000000004 0.140696 1.0000\n O O2 1.0 0.30888800000000005 0.829946 0.8593059999999999 1.0000\n O O3 1.0 0.310441 0.16944500000000007 0.520283 1.0000\n O O4 1.0 0.14099800000000007 0.3103230000000001 0.169448 1.0000\n O O5 1.0 0.16815 0.859239 0.310777 1.0000\n O O6 1.0 0.8306790000000001 0.5202050000000003 0.310332 1.0000\n O O7 1.0 0.5210879999999998 0.6892330000000001 0.170039 1.0000\n O O8 1.0 0.8318479999999998 0.140758 0.689215 1.0000\n O O9 1.0 0.6895569999999995 0.830553 0.479717 1.0000\n O O10 1.0 0.8590009999999999 0.689677 0.830551 1.0000\n O O11 1.0 0.1693239999999999 0.479798 0.689665 1.0000\n O O12 1.0 0.47891099999999986 0.310765 0.829963 1.0000\n", "output": "data_image0\n_chemical_formula_structural ZnCr4Cu3O12Db\n_chemical_formula_sum \"Zn1 Cr4 Cu3 O12 Db1\"\n_cell_length_a 6.35183077\n_cell_length_b 6.365661799999999\n_cell_length_c 6.36522988\n_cell_angle_alpha 70.48853784\n_cell_angle_beta 70.56204123999999\n_cell_angle_gamma 109.42098417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.999999 1.0000000000344625e-06 0.9999979999999999 1.0000\n Cr Cr1 1.0 0.500017 0.500006 0.499994 1.0000\n Cr Cr2 1.0 0.999995 0.500004 2e-06 1.0000\n Cr Cr3 1.0 7.999999999995119e-06 0.0 0.49999 1.0000\n Cr Cr4 1.0 0.49998699999999996 0.9999930000000002 2.1e-05 1.0000\n Cu Cu1 1.0 0.5000040000000003 0.5000040000000001 0.9999939999999999 1.0000\n Cu Cu2 1.0 0.49999299999999997 0.999998 0.500003 1.0000\n Cu Cu3 1.0 0.9999970000000001 0.4999970000000001 0.500006 1.0000\n O O1 1.0 0.691116 0.17005600000000004 0.140696 1.0000\n O O2 1.0 0.30888800000000005 0.829946 0.8593059999999999 1.0000\n O O3 1.0 0.310441 0.16944500000000007 0.520283 1.0000\n O O4 1.0 0.14099800000000007 0.3103230000000001 0.169448 1.0000\n O O5 1.0 0.16815 0.859239 0.310777 1.0000\n O O6 1.0 0.8306790000000001 0.5202050000000003 0.310332 1.0000\n O O7 1.0 0.5210879999999998 0.6892330000000001 0.170039 1.0000\n O O8 1.0 0.8318479999999998 0.140758 0.689215 1.0000\n O O9 1.0 0.6895569999999995 0.830553 0.479717 1.0000\n O O10 1.0 0.8590009999999999 0.689677 0.830551 1.0000\n O O11 1.0 0.1693239999999999 0.479798 0.689665 1.0000\n O O12 1.0 0.47891099999999986 0.310765 0.829963 1.0000\n Db Db1 1.0 0.859495876 0.640497281 0.5000051569999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b154358-c1a2-43ae-aff8-60385a0d062b", "mp_id": "mp-1188929", "action_prompt": "Insert a Te atom in the line between atoms at indices 5 and 18, and the inserted atom must be 1.65 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Nb6S12\n_chemical_formula_sum \"Ti2 Nb6 S12\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Nb6S12Te\n_chemical_formula_sum \"Ti2 Nb6 S12 Te1\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n Te Te1 1.0 0.40275959163 0.33298967431 0.05148526182000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "841b158e-f1e1-44a3-a9a4-4d431186c7f2", "mp_id": "mp-29591", "action_prompt": "Insert a Nb atom in the line between atoms at indices 12 and 4, and the inserted atom must be 4.49 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb6Cl2O8\n_chemical_formula_sum \"Sb6 Cl2 O8\"\n_cell_length_a 5.32733935\n_cell_length_b 5.62084491\n_cell_length_c 9.74475617\n_cell_angle_alpha 94.99436294000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.29345271 0.70001947 0.79347555 1.0000\n Sb Sb2 1.0 0.18194471 0.25 0.4999999999999999 1.0000\n Sb Sb3 1.0 0.81805529 0.7500000000000001 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.29345271 0.7999805300000002 0.20652445 1.0000\n Sb Sb5 1.0 0.7065472899999999 0.29997953000000005 0.20652445 1.0000\n Sb Sb6 1.0 0.7065472899999999 0.20002047 0.79347555 1.0000\n Cl Cl1 1.0 0.29547359 0.25 0.0 1.0000\n Cl Cl2 1.0 0.70452641 0.7500000000000001 0.0 1.0000\n O O1 1.0 0.91566855 0.10191404000000001 0.61664264 1.0000\n O O2 1.0 0.91566855 0.39808596000000007 0.38335736 1.0000\n O O3 1.0 0.08433145 0.8980859600000002 0.38335736 1.0000\n O O4 1.0 0.08433145 0.60191404 0.61664264 1.0000\n O O5 1.0 0.52892257 0.45735189000000004 0.70847157 1.0000\n O O6 1.0 0.47107743 0.54264811 0.29152843 1.0000\n O O7 1.0 0.52892257 0.04264811 0.29152843 1.0000\n O O8 1.0 0.47107743 0.95735189 0.70847157 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb6Cl2O8Nb\n_chemical_formula_sum \"Sb6 Cl2 O8 Nb1\"\n_cell_length_a 5.32733935\n_cell_length_b 5.62084491\n_cell_length_c 9.74475617\n_cell_angle_alpha 94.99436294000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.29345271 0.70001947 0.79347555 1.0000\n Sb Sb2 1.0 0.18194471 0.25 0.4999999999999999 1.0000\n Sb Sb3 1.0 0.81805529 0.7500000000000001 0.4999999999999999 1.0000\n Sb Sb4 1.0 0.29345271 0.7999805300000002 0.20652445 1.0000\n Sb Sb5 1.0 0.7065472899999999 0.29997953000000005 0.20652445 1.0000\n Sb Sb6 1.0 0.7065472899999999 0.20002047 0.79347555 1.0000\n Cl Cl1 1.0 0.29547359 0.25 0.0 1.0000\n Cl Cl2 1.0 0.70452641 0.7500000000000001 0.0 1.0000\n O O1 1.0 0.91566855 0.10191404000000001 0.61664264 1.0000\n O O2 1.0 0.91566855 0.39808596000000007 0.38335736 1.0000\n O O3 1.0 0.08433145 0.8980859600000002 0.38335736 1.0000\n O O4 1.0 0.08433145 0.60191404 0.61664264 1.0000\n O O5 1.0 0.52892257 0.45735189000000004 0.70847157 1.0000\n O O6 1.0 0.47107743 0.54264811 0.29152843 1.0000\n O O7 1.0 0.52892257 0.04264811 0.29152843 1.0000\n O O8 1.0 0.47107743 0.95735189 0.70847157 1.0000\n Nb Nb1 1.0 0.6887848179999999 0.31571676600000004 0.2567191619999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a95d81c-6475-4f51-a367-b9f195af7137", "mp_id": "mp-1223532", "action_prompt": "Insert a Sb atom in the line between atoms at indices 3 and 7, and the inserted atom must be 3.33 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2La2C2O8\n_chemical_formula_sum \"K2 La2 C2 O8\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2La2C2O8Sb\n_chemical_formula_sum \"K2 La2 C2 O8 Sb1\"\n_cell_length_a 3.686097\n_cell_length_b 4.760619\n_cell_length_c 12.196384\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.605793 1.0000\n K K2 1.0 0.4999999999999998 0.4999999999999999 0.39420700000000003 1.0000\n La La1 1.0 0.0 0.0 0.902162 1.0000\n La La2 1.0 0.4999999999999998 0.4999999999999999 0.09783800000000001 1.0000\n C C1 1.0 0.0 0.0 0.284977 1.0000\n C C2 1.0 0.4999999999999998 0.4999999999999999 0.715023 1.0000\n O O1 1.0 0.0 0.0 0.392034 1.0000\n O O2 1.0 0.4999999999999998 0.4999999999999999 0.607966 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.014239000000000003 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.9857610000000001 1.0000\n O O5 1.0 0.0 0.7629079999999999 0.232528 1.0000\n O O6 1.0 0.0 0.237092 0.232528 1.0000\n O O7 1.0 0.4999999999999998 0.737092 0.767472 1.0000\n O O8 1.0 0.4999999999999998 0.262908 0.767472 1.0000\n Sb Sb1 1.0 0.4999999999999998 0.4999999999999999 0.37075648000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7467055-5348-43d4-a9fa-5a454dfe75bc", "mp_id": "mp-764512", "action_prompt": "Insert a Ti atom in the line between atoms at indices 25 and 18, and the inserted atom must be 2.94 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Fe8B8O24\n_chemical_formula_sum \"Li5 Fe8 B8 O24\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Fe8B8O24Ti\n_chemical_formula_sum \"Li5 Fe8 B8 O24 Ti1\"\n_cell_length_a 5.271667\n_cell_length_b 9.04378802\n_cell_length_c 11.420092480000001\n_cell_angle_alpha 113.07253968\n_cell_angle_beta 102.26797147\n_cell_angle_gamma 89.8232808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16785499999999998 0.8480129999999999 0.66258 1.0000\n Li Li2 1.0 0.354452 0.7018709999999999 0.39994999999999997 1.0000\n Li Li3 1.0 0.6069540000000001 0.9458420000000001 0.905194 1.0000\n Li Li4 1.0 0.9202140000000002 0.569248 0.159072 1.0000\n Li Li5 1.0 0.4272410000000001 0.073972 0.163462 1.0000\n Fe Fe1 1.0 0.404404 0.727358 0.129529 1.0000\n Fe Fe2 1.0 0.0880840000000001 0.768257 0.878083 1.0000\n Fe Fe3 1.0 0.8428180000000001 0.866837 0.388533 1.0000\n Fe Fe4 1.0 0.655632 0.63501 0.622903 1.0000\n Fe Fe5 1.0 0.353518 0.345673 0.381119 1.0000\n Fe Fe6 1.0 0.14578100000000008 0.169951 0.634299 1.0000\n Fe Fe7 1.0 0.909895 0.2262 0.133881 1.0000\n Fe Fe8 1.0 0.60284 0.27319 0.873147 1.0000\n B B1 1.0 0.6488950000000001 0.977091 0.636028 1.0000\n B B2 1.0 0.8871630000000001 0.889191 0.124033 1.0000\n B B3 1.0 0.143449 0.49403800000000003 0.628151 1.0000\n B B4 1.0 0.408106 0.395132 0.125533 1.0000\n B B5 1.0 0.858054 0.524914 0.374645 1.0000\n B B6 1.0 0.5995400000000001 0.6067620000000001 0.8801160000000001 1.0000\n B B7 1.0 0.340996 0.012833999999999998 0.373165 1.0000\n B B8 1.0 0.11056000000000002 0.10766299999999997 0.879963 1.0000\n O O1 1.0 0.13295 0.869247 0.095332 1.0000\n O O2 1.0 0.440247 0.855852 0.327077 1.0000\n O O3 1.0 0.228079 0.9663569999999999 0.867521 1.0000\n O O4 1.0 0.510238 0.834366 0.619587 1.0000\n O O5 1.0 0.886459 0.9670260000000002 0.602194 1.0000\n O O6 1.0 0.785967 0.78082 0.165186 1.0000\n O O7 1.0 0.284687 0.536076 0.143085 1.0000\n O O8 1.0 0.035971000000000024 0.647364 0.663449 1.0000\n O O9 1.0 0.687677 0.710459 0.827597 1.0000\n O O10 1.0 0.630551 0.546579 0.42431500000000005 1.0000\n O O11 1.0 0.97778 0.653719 0.364146 1.0000\n O O12 1.0 0.3920420000000001 0.65494 0.9401370000000001 1.0000\n O O13 1.0 0.641558 0.378138 0.082919 1.0000\n O O14 1.0 0.372103 0.48454499999999995 0.583681 1.0000\n O O15 1.0 0.307933 0.277664 0.156599 1.0000\n O O16 1.0 0.9599320000000001 0.378467 0.333261 1.0000\n O O17 1.0 0.7191990000000001 0.473798 0.877491 1.0000\n O O18 1.0 0.23101 0.22477499999999997 0.856516 1.0000\n O O19 1.0 0.14431800000000009 0.031598 0.436606 1.0000\n O O20 1.0 0.45235 0.12709600000000001 0.345484 1.0000\n O O21 1.0 0.021766999999999984 0.372676 0.638453 1.0000\n O O22 1.0 0.7436300000000001 0.008637000000000002 0.104219 1.0000\n O O23 1.0 0.5401980000000001 0.122222 0.683927 1.0000\n O O24 1.0 0.8674490000000001 0.128361 0.913791 1.0000\n Ti Ti1 1.0 0.7401303100000002 0.7832913600000001 0.7439342200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "656f44d1-3fa6-41d3-8110-1db416632440", "mp_id": "mp-556425", "action_prompt": "Insert a Sb atom in the line between atoms at indices 69 and 56, and the inserted atom must be 2.52 angstrom from atom at 69 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb16F64\n_chemical_formula_sum \"Sb16 F64\"\n_cell_length_a 11.93503364\n_cell_length_b 9.27435759\n_cell_length_c 11.57642252\n_cell_angle_alpha 72.80936813\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.57544633 0.24237440999999996 0.55739511 1.0000\n Sb Sb2 1.0 0.07544633 0.7576255899999998 0.9426048900000001 1.0000\n Sb Sb3 1.0 0.66080799 0.77444148 0.04295104 1.0000\n Sb Sb4 1.0 0.90503689 0.19515470999999995 0.70795546 1.0000\n Sb Sb5 1.0 0.9245536699999998 0.24237441 0.057395110000000006 1.0000\n Sb Sb6 1.0 0.84609964 0.3957090300000001 0.3493821 1.0000\n Sb Sb7 1.0 0.83919201 0.77444148 0.5429510400000002 1.0000\n Sb Sb8 1.0 0.33919201 0.22555851999999996 0.9570489600000001 1.0000\n Sb Sb9 1.0 0.5949631099999999 0.19515471 0.20795546000000004 1.0000\n Sb Sb10 1.0 0.34609964 0.60429097 0.1506179 1.0000\n Sb Sb11 1.0 0.4245536699999999 0.75762559 0.4426048900000001 1.0000\n Sb Sb12 1.0 0.40503689 0.8048452899999996 0.79204454 1.0000\n Sb Sb13 1.0 0.16080799 0.22555851999999998 0.45704896 1.0000\n Sb Sb14 1.0 0.6539003599999998 0.39570903 0.8493821000000001 1.0000\n Sb Sb15 1.0 0.15390036 0.60429097 0.6506179 1.0000\n Sb Sb16 1.0 0.09496311 0.8048452900000002 0.29204454 1.0000\n F F1 1.0 0.41864258 0.6464333 0.32573953 1.0000\n F F2 1.0 0.68817859 0.6259562199999998 0.9649454000000001 1.0000\n F F3 1.0 0.7934343099999998 0.1384928299999999 0.12927111 1.0000\n F F4 1.0 0.8884680999999998 0.3433373 0.54097205 1.0000\n F F5 1.0 0.45158737 0.3572876199999999 0.48748064000000013 1.0000\n F F6 1.0 0.0776745 0.8582216799999999 0.0638489 1.0000\n F F7 1.0 0.11894879 0.08250242999999997 0.37951573 1.0000\n F F8 1.0 0.81182141 0.62595622 0.4649454 1.0000\n F F9 1.0 0.5776745 0.14177832 0.43615110000000007 1.0000\n F F10 1.0 0.020930159999999996 0.32755713999999997 0.72914833 1.0000\n F F11 1.0 0.67664505 0.38911608 0.45631191 1.0000\n F F12 1.0 0.47906984 0.32755714 0.22914833 1.0000\n F F13 1.0 0.3233549499999999 0.6108839199999999 0.54368809 1.0000\n F F14 1.0 0.65916538 0.18146315 0.89835127 1.0000\n F F15 1.0 0.38105121 0.08250242999999997 0.87951573 1.0000\n F F16 1.0 0.05593453 0.13653998999999994 0.58509276 1.0000\n F F17 1.0 0.49042194999999994 0.08934434999999995 0.6625229500000002 1.0000\n F F18 1.0 0.7782098 0.8940742799999999 0.9594938300000001 1.0000\n F F19 1.0 0.50957805 0.9106556499999999 0.33747705 1.0000\n F F20 1.0 0.2782098 0.10592572 0.54050617 1.0000\n F F21 1.0 0.8408346199999998 0.18146314999999996 0.39835127 1.0000\n F F22 1.0 0.58135742 0.3535667 0.67426047 1.0000\n F F23 1.0 0.9440654699999997 0.8634600099999998 0.41490724 1.0000\n F F24 1.0 0.29851194 0.6514905599999999 0.7573243400000002 1.0000\n F F25 1.0 0.00957805 0.08934434999999998 0.16252295000000003 1.0000\n F F26 1.0 0.17664505 0.6108839199999999 0.043688090000000006 1.0000\n F F27 1.0 0.15916538 0.8185368499999998 0.60164873 1.0000\n F F28 1.0 0.96409975 0.6492617700000001 0.62743371 1.0000\n F F29 1.0 0.2217902 0.10592571999999999 0.04050617 1.0000\n F F30 1.0 0.7217901999999999 0.8940742799999999 0.45949383 1.0000\n F F31 1.0 0.70656569 0.13849283000000004 0.62927111 1.0000\n F F32 1.0 0.61894879 0.91749757 0.12048427 1.0000\n F F33 1.0 0.7507901299999998 0.67076295 0.17529376 1.0000\n F F34 1.0 0.42232549999999996 0.85822168 0.5638489 1.0000\n F F35 1.0 0.52093016 0.67244286 0.7708516700000001 1.0000\n F F36 1.0 0.2934343099999999 0.86150717 0.37072889000000003 1.0000\n F F37 1.0 0.9223254999999998 0.14177831999999999 0.9361511 1.0000\n F F38 1.0 0.1115319 0.6566627 0.45902795 1.0000\n F F39 1.0 0.88105121 0.91749757 0.62048427 1.0000\n F F40 1.0 0.9790698399999999 0.67244286 0.27085167 1.0000\n F F41 1.0 0.31182141 0.37404378 0.0350546 1.0000\n F F42 1.0 0.34083461999999987 0.8185368499999999 0.10164873 1.0000\n F F43 1.0 0.54841263 0.64271238 0.51251936 1.0000\n F F44 1.0 0.04841263 0.3572876199999999 0.9874806400000002 1.0000\n F F45 1.0 0.18817858999999995 0.37404377999999994 0.5350546000000002 1.0000\n F F46 1.0 0.82335495 0.38911608 0.95631191 1.0000\n F F47 1.0 0.55593453 0.8634600099999998 0.91490724 1.0000\n F F48 1.0 0.24920987 0.32923705 0.8247062400000001 1.0000\n F F49 1.0 0.25079013 0.32923705 0.32470624 1.0000\n F F50 1.0 0.7014880599999997 0.34850944 0.24267566000000002 1.0000\n F F51 1.0 0.6115319 0.3433373 0.04097205 1.0000\n F F52 1.0 0.9904219499999998 0.9106556500000001 0.83747705 1.0000\n F F53 1.0 0.46409975 0.35073822999999993 0.87256629 1.0000\n F F54 1.0 0.95158737 0.64271238 0.01251936 1.0000\n F F55 1.0 0.5359002499999999 0.64926177 0.12743371 1.0000\n F F56 1.0 0.74920987 0.6707629500000001 0.67529376 1.0000\n F F57 1.0 0.44406547 0.13653998999999994 0.08509276 1.0000\n F F58 1.0 0.79851194 0.34850943999999995 0.74267566 1.0000\n F F59 1.0 0.03590025 0.35073822999999993 0.3725662900000001 1.0000\n F F60 1.0 0.9186425799999999 0.3535667 0.17426047000000003 1.0000\n F F61 1.0 0.3884680999999999 0.6566627 0.95902795 1.0000\n F F62 1.0 0.08135742 0.6464333 0.82573953 1.0000\n F F63 1.0 0.20656569 0.8615071700000001 0.87072889 1.0000\n F F64 1.0 0.20148805999999997 0.65149056 0.25732434 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb16F64Sb\n_chemical_formula_sum \"Sb17 F64\"\n_cell_length_a 11.93503364\n_cell_length_b 9.27435759\n_cell_length_c 11.57642252\n_cell_angle_alpha 72.80936813\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.57544633 0.24237440999999996 0.55739511 1.0000\n Sb Sb2 1.0 0.07544633 0.7576255899999998 0.9426048900000001 1.0000\n Sb Sb3 1.0 0.66080799 0.77444148 0.04295104 1.0000\n Sb Sb4 1.0 0.90503689 0.19515470999999995 0.70795546 1.0000\n Sb Sb5 1.0 0.9245536699999998 0.24237441 0.057395110000000006 1.0000\n Sb Sb6 1.0 0.84609964 0.3957090300000001 0.3493821 1.0000\n Sb Sb7 1.0 0.83919201 0.77444148 0.5429510400000002 1.0000\n Sb Sb8 1.0 0.33919201 0.22555851999999996 0.9570489600000001 1.0000\n Sb Sb9 1.0 0.5949631099999999 0.19515471 0.20795546000000004 1.0000\n Sb Sb10 1.0 0.34609964 0.60429097 0.1506179 1.0000\n Sb Sb11 1.0 0.4245536699999999 0.75762559 0.4426048900000001 1.0000\n Sb Sb12 1.0 0.40503689 0.8048452899999996 0.79204454 1.0000\n Sb Sb13 1.0 0.16080799 0.22555851999999998 0.45704896 1.0000\n Sb Sb14 1.0 0.6539003599999998 0.39570903 0.8493821000000001 1.0000\n Sb Sb15 1.0 0.15390036 0.60429097 0.6506179 1.0000\n Sb Sb16 1.0 0.09496311 0.8048452900000002 0.29204454 1.0000\n F F1 1.0 0.41864258 0.6464333 0.32573953 1.0000\n F F2 1.0 0.68817859 0.6259562199999998 0.9649454000000001 1.0000\n F F3 1.0 0.7934343099999998 0.1384928299999999 0.12927111 1.0000\n F F4 1.0 0.8884680999999998 0.3433373 0.54097205 1.0000\n F F5 1.0 0.45158737 0.3572876199999999 0.48748064000000013 1.0000\n F F6 1.0 0.0776745 0.8582216799999999 0.0638489 1.0000\n F F7 1.0 0.11894879 0.08250242999999997 0.37951573 1.0000\n F F8 1.0 0.81182141 0.62595622 0.4649454 1.0000\n F F9 1.0 0.5776745 0.14177832 0.43615110000000007 1.0000\n F F10 1.0 0.020930159999999996 0.32755713999999997 0.72914833 1.0000\n F F11 1.0 0.67664505 0.38911608 0.45631191 1.0000\n F F12 1.0 0.47906984 0.32755714 0.22914833 1.0000\n F F13 1.0 0.3233549499999999 0.6108839199999999 0.54368809 1.0000\n F F14 1.0 0.65916538 0.18146315 0.89835127 1.0000\n F F15 1.0 0.38105121 0.08250242999999997 0.87951573 1.0000\n F F16 1.0 0.05593453 0.13653998999999994 0.58509276 1.0000\n F F17 1.0 0.49042194999999994 0.08934434999999995 0.6625229500000002 1.0000\n F F18 1.0 0.7782098 0.8940742799999999 0.9594938300000001 1.0000\n F F19 1.0 0.50957805 0.9106556499999999 0.33747705 1.0000\n F F20 1.0 0.2782098 0.10592572 0.54050617 1.0000\n F F21 1.0 0.8408346199999998 0.18146314999999996 0.39835127 1.0000\n F F22 1.0 0.58135742 0.3535667 0.67426047 1.0000\n F F23 1.0 0.9440654699999997 0.8634600099999998 0.41490724 1.0000\n F F24 1.0 0.29851194 0.6514905599999999 0.7573243400000002 1.0000\n F F25 1.0 0.00957805 0.08934434999999998 0.16252295000000003 1.0000\n F F26 1.0 0.17664505 0.6108839199999999 0.043688090000000006 1.0000\n F F27 1.0 0.15916538 0.8185368499999998 0.60164873 1.0000\n F F28 1.0 0.96409975 0.6492617700000001 0.62743371 1.0000\n F F29 1.0 0.2217902 0.10592571999999999 0.04050617 1.0000\n F F30 1.0 0.7217901999999999 0.8940742799999999 0.45949383 1.0000\n F F31 1.0 0.70656569 0.13849283000000004 0.62927111 1.0000\n F F32 1.0 0.61894879 0.91749757 0.12048427 1.0000\n F F33 1.0 0.7507901299999998 0.67076295 0.17529376 1.0000\n F F34 1.0 0.42232549999999996 0.85822168 0.5638489 1.0000\n F F35 1.0 0.52093016 0.67244286 0.7708516700000001 1.0000\n F F36 1.0 0.2934343099999999 0.86150717 0.37072889000000003 1.0000\n F F37 1.0 0.9223254999999998 0.14177831999999999 0.9361511 1.0000\n F F38 1.0 0.1115319 0.6566627 0.45902795 1.0000\n F F39 1.0 0.88105121 0.91749757 0.62048427 1.0000\n F F40 1.0 0.9790698399999999 0.67244286 0.27085167 1.0000\n F F41 1.0 0.31182141 0.37404378 0.0350546 1.0000\n F F42 1.0 0.34083461999999987 0.8185368499999999 0.10164873 1.0000\n F F43 1.0 0.54841263 0.64271238 0.51251936 1.0000\n F F44 1.0 0.04841263 0.3572876199999999 0.9874806400000002 1.0000\n F F45 1.0 0.18817858999999995 0.37404377999999994 0.5350546000000002 1.0000\n F F46 1.0 0.82335495 0.38911608 0.95631191 1.0000\n F F47 1.0 0.55593453 0.8634600099999998 0.91490724 1.0000\n F F48 1.0 0.24920987 0.32923705 0.8247062400000001 1.0000\n F F49 1.0 0.25079013 0.32923705 0.32470624 1.0000\n F F50 1.0 0.7014880599999997 0.34850944 0.24267566000000002 1.0000\n F F51 1.0 0.6115319 0.3433373 0.04097205 1.0000\n F F52 1.0 0.9904219499999998 0.9106556500000001 0.83747705 1.0000\n F F53 1.0 0.46409975 0.35073822999999993 0.87256629 1.0000\n F F54 1.0 0.95158737 0.64271238 0.01251936 1.0000\n F F55 1.0 0.5359002499999999 0.64926177 0.12743371 1.0000\n F F56 1.0 0.74920987 0.6707629500000001 0.67529376 1.0000\n F F57 1.0 0.44406547 0.13653998999999994 0.08509276 1.0000\n F F58 1.0 0.79851194 0.34850943999999995 0.74267566 1.0000\n F F59 1.0 0.03590025 0.35073822999999993 0.3725662900000001 1.0000\n F F60 1.0 0.9186425799999999 0.3535667 0.17426047000000003 1.0000\n F F61 1.0 0.3884680999999999 0.6566627 0.95902795 1.0000\n F F62 1.0 0.08135742 0.6464333 0.82573953 1.0000\n F F63 1.0 0.20656569 0.8615071700000001 0.87072889 1.0000\n F F64 1.0 0.20148805999999997 0.65149056 0.25732434 1.0000\n Sb Sb17 1.0 0.75070085856 0.5583504396 0.01959542536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddb82dd8-f3a4-4cc7-a9a4-5380489c5abf", "mp_id": "mp-1376805", "action_prompt": "Insert a Te atom in the line between atoms at indices 11 and 17, and the inserted atom must be 2.80 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe5OF11\n_chemical_formula_sum \"Li3 Fe5 O1 F11\"\n_cell_length_a 5.256081\n_cell_length_b 5.68770732\n_cell_length_c 9.29113358\n_cell_angle_alpha 107.28857676\n_cell_angle_beta 89.09800657\n_cell_angle_gamma 116.84259537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.01762199999999996 0.03410499999999991 0.9959339999999999 1.0000\n Li Li2 1.0 0.796213 0.297142 0.267917 1.0000\n Li Li3 1.0 0.2721720000000001 0.769643 0.757983 1.0000\n Fe Fe1 1.0 0.482386 0.49853400000000003 0.496979 1.0000\n Fe Fe2 1.0 0.45389399999999996 0.772639 0.1443 1.0000\n Fe Fe3 1.0 0.9531149999999998 0.23415199999999997 0.6483059999999999 1.0000\n Fe Fe4 1.0 0.18065999999999993 0.009603999999999934 0.4011069999999999 1.0000\n Fe Fe5 1.0 0.713813 0.505425 0.907349 1.0000\n O O1 1.0 0.067002 0.257468 0.456759 1.0000\n F F1 1.0 0.43376299999999995 0.861011 0.353247 1.0000\n F F2 1.0 0.518413 0.422344 0.288226 1.0000\n F F3 1.0 0.014748999999999964 0.894228 0.805307 1.0000\n F F4 1.0 0.43654999999999994 0.155998 0.040176 1.0000\n F F5 1.0 0.920715 0.643853 0.546028 1.0000\n F F6 1.0 0.9427059999999999 0.339054 0.848699 1.0000\n F F7 1.0 0.016042000000000018 0.588386 0.107237 1.0000\n F F8 1.0 0.548707 0.75012 0.946545 1.0000\n F F9 1.0 0.413467 0.512142 0.708878 1.0000\n F F10 1.0 0.891771 0.9986219999999999 0.19158399999999998 1.0000\n F F11 1.0 0.500876 0.07992799999999997 0.612317 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe5OF11Te\n_chemical_formula_sum \"Li3 Fe5 O1 F11 Te1\"\n_cell_length_a 5.256081\n_cell_length_b 5.68770732\n_cell_length_c 9.29113358\n_cell_angle_alpha 107.28857676\n_cell_angle_beta 89.09800657\n_cell_angle_gamma 116.84259537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.01762199999999996 0.03410499999999991 0.9959339999999999 1.0000\n Li Li2 1.0 0.796213 0.297142 0.267917 1.0000\n Li Li3 1.0 0.2721720000000001 0.769643 0.757983 1.0000\n Fe Fe1 1.0 0.482386 0.49853400000000003 0.496979 1.0000\n Fe Fe2 1.0 0.45389399999999996 0.772639 0.1443 1.0000\n Fe Fe3 1.0 0.9531149999999998 0.23415199999999997 0.6483059999999999 1.0000\n Fe Fe4 1.0 0.18065999999999993 0.009603999999999934 0.4011069999999999 1.0000\n Fe Fe5 1.0 0.713813 0.505425 0.907349 1.0000\n O O1 1.0 0.067002 0.257468 0.456759 1.0000\n F F1 1.0 0.43376299999999995 0.861011 0.353247 1.0000\n F F2 1.0 0.518413 0.422344 0.288226 1.0000\n F F3 1.0 0.014748999999999964 0.894228 0.805307 1.0000\n F F4 1.0 0.43654999999999994 0.155998 0.040176 1.0000\n F F5 1.0 0.920715 0.643853 0.546028 1.0000\n F F6 1.0 0.9427059999999999 0.339054 0.848699 1.0000\n F F7 1.0 0.016042000000000018 0.588386 0.107237 1.0000\n F F8 1.0 0.548707 0.75012 0.946545 1.0000\n F F9 1.0 0.413467 0.512142 0.708878 1.0000\n F F10 1.0 0.891771 0.9986219999999999 0.19158399999999998 1.0000\n F F11 1.0 0.500876 0.07992799999999997 0.612317 1.0000\n Te Te1 1.0 0.326945194 0.595054662 0.729803093 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b815e75-f10f-4934-a79a-381ea67b5d3b", "mp_id": "mp-769018", "action_prompt": "Insert a La atom in the line between atoms at indices 26 and 21, and the inserted atom must be 3.28 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8S12O48\n_chemical_formula_sum \"Li4 Fe8 S12 O48\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8S12O48La\n_chemical_formula_sum \"Li4 Fe8 S12 O48 La1\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n La La1 1.0 0.681079774 0.368046682 0.41727121599999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95d1da06-c10b-48cc-a0d4-d2baa22cc9f8", "mp_id": "mp-1190454", "action_prompt": "Insert a Cs atom in the line between atoms at indices 12 and 0, and the inserted atom must be 0.45 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Hg2As4O14\n_chemical_formula_sum \"Ba2 Hg2 As4 O14\"\n_cell_length_a 5.946996\n_cell_length_b 7.62598166\n_cell_length_c 7.976073309999999\n_cell_angle_alpha 101.61846343\n_cell_angle_beta 90.95418678000001\n_cell_angle_gamma 96.90320637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7046319999999999 0.27314399999999983 0.9325850000000002 1.0000\n Ba Ba2 1.0 0.2953679999999999 0.7268559999999996 0.067415 1.0000\n Hg Hg1 1.0 0.30611099999999997 0.8328669999999997 0.599023 1.0000\n Hg Hg2 1.0 0.693889 0.167133 0.400977 1.0000\n As As1 1.0 0.8079829999999999 0.7710729999999999 0.808475 1.0000\n As As2 1.0 0.19201699999999997 0.22892699999999985 0.191525 1.0000\n As As3 1.0 0.7852149999999998 0.6674899999999997 0.3933360000000002 1.0000\n As As4 1.0 0.214785 0.3325099999999999 0.606664 1.0000\n O O1 1.0 0.947252 0.22961999999999996 0.631329 1.0000\n O O2 1.0 0.05274799999999991 0.7703799999999994 0.368671 1.0000\n O O3 1.0 0.782689 0.6403579999999996 0.957218 1.0000\n O O4 1.0 0.21731099999999995 0.35964199999999985 0.042782 1.0000\n O O5 1.0 0.7805889999999999 0.6164749999999997 0.604776 1.0000\n O O6 1.0 0.219411 0.383525 0.395224 1.0000\n O O7 1.0 0.591572 0.9033469999999998 0.8186470000000003 1.0000\n O O8 1.0 0.408428 0.09665299999999999 0.181353 1.0000\n O O9 1.0 0.5840919999999997 0.8118429999999996 0.382392 1.0000\n O O10 1.0 0.415908 0.188157 0.617608 1.0000\n O O11 1.0 0.2822649999999999 0.5390649999999997 0.732143 1.0000\n O O12 1.0 0.717735 0.4609349999999998 0.267857 1.0000\n O O13 1.0 0.069688 0.897341 0.826934 1.0000\n O O14 1.0 0.930312 0.102659 0.17306600000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Hg2As4O14Cs\n_chemical_formula_sum \"Ba2 Hg2 As4 O14 Cs1\"\n_cell_length_a 5.946996\n_cell_length_b 7.62598166\n_cell_length_c 7.976073309999999\n_cell_angle_alpha 101.61846343\n_cell_angle_beta 90.95418678000001\n_cell_angle_gamma 96.90320637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7046319999999999 0.27314399999999983 0.9325850000000002 1.0000\n Ba Ba2 1.0 0.2953679999999999 0.7268559999999996 0.067415 1.0000\n Hg Hg1 1.0 0.30611099999999997 0.8328669999999997 0.599023 1.0000\n Hg Hg2 1.0 0.693889 0.167133 0.400977 1.0000\n As As1 1.0 0.8079829999999999 0.7710729999999999 0.808475 1.0000\n As As2 1.0 0.19201699999999997 0.22892699999999985 0.191525 1.0000\n As As3 1.0 0.7852149999999998 0.6674899999999997 0.3933360000000002 1.0000\n As As4 1.0 0.214785 0.3325099999999999 0.606664 1.0000\n O O1 1.0 0.947252 0.22961999999999996 0.631329 1.0000\n O O2 1.0 0.05274799999999991 0.7703799999999994 0.368671 1.0000\n O O3 1.0 0.782689 0.6403579999999996 0.957218 1.0000\n O O4 1.0 0.21731099999999995 0.35964199999999985 0.042782 1.0000\n O O5 1.0 0.7805889999999999 0.6164749999999997 0.604776 1.0000\n O O6 1.0 0.219411 0.383525 0.395224 1.0000\n O O7 1.0 0.591572 0.9033469999999998 0.8186470000000003 1.0000\n O O8 1.0 0.408428 0.09665299999999999 0.181353 1.0000\n O O9 1.0 0.5840919999999997 0.8118429999999996 0.382392 1.0000\n O O10 1.0 0.415908 0.188157 0.617608 1.0000\n O O11 1.0 0.2822649999999999 0.5390649999999997 0.732143 1.0000\n O O12 1.0 0.717735 0.4609349999999998 0.267857 1.0000\n O O13 1.0 0.069688 0.897341 0.826934 1.0000\n O O14 1.0 0.930312 0.102659 0.17306600000000008 1.0000\n Cs Cs1 1.0 0.7720818159999998 0.5780219279999996 0.641490608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c3b8d70-ad70-4577-b511-dd5d0ef3b721", "mp_id": "mp-26956", "action_prompt": "Insert a Db atom in the line between atoms at indices 60 and 62, and the inserted atom must be 3.64 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P16O48\n_chemical_formula_sum \"V4 P16 O48\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P16O48Db\n_chemical_formula_sum \"V4 P16 O48 Db1\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n Db Db1 1.0 0.17296628800000002 0.26400160000000006 0.8851345840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a0dfa4d-5109-4980-a76b-8362be9a6153", "mp_id": "mp-685100", "action_prompt": "Insert a S atom in the line between atoms at indices 1 and 26, and the inserted atom must be 7.03 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu14I19\n_chemical_formula_sum \"Cu14 I19\"\n_cell_length_a 4.22313188\n_cell_length_b 4.22313188\n_cell_length_c 67.35931072000001\n_cell_angle_alpha 88.48193098\n_cell_angle_beta 88.48193098\n_cell_angle_gamma 60.305504539999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9609049999999998 0.960905 0.118517 1.0000\n Cu Cu2 1.0 0.9082400000000003 0.9082400000000004 0.275913 1.0000\n Cu Cu3 1.0 0.5624330000000002 0.5624329999999998 0.381238 1.0000\n Cu Cu4 1.0 0.8790519999999998 0.8790520000000002 0.435202 1.0000\n Cu Cu5 1.0 0.195668 0.195668 0.487995 1.0000\n Cu Cu6 1.0 0.5116620000000001 0.5116620000000003 0.540654 1.0000\n Cu Cu7 1.0 0.827371 0.827371 0.593264 1.0000\n Cu Cu8 1.0 0.14320599999999992 0.14320600000000014 0.645881 1.0000\n Cu Cu9 1.0 0.4588190000000001 0.45881900000000025 0.698571 1.0000\n Cu Cu10 1.0 0.7743760000000002 0.7743760000000003 0.751253 1.0000\n Cu Cu11 1.0 0.09036900000000003 0.09036900000000003 0.803899 1.0000\n Cu Cu12 1.0 0.40644800000000025 0.406448 0.856495 1.0000\n Cu Cu13 1.0 0.7217800000000002 0.7217800000000002 0.909397 1.0000\n Cu Cu14 1.0 0.03756699999999997 0.03756700000000001 0.963669 1.0000\n I I1 1.0 0.008276000000000004 0.008276 0.000694 1.0000\n I I2 1.0 0.315838 0.315838 0.052329 1.0000\n I I3 1.0 0.6298779999999999 0.629878 0.103039 1.0000\n I I4 1.0 0.5773009999999998 0.5773010000000002 0.260432 1.0000\n I I5 1.0 0.9505409999999997 0.9505410000000003 0.155395 1.0000\n I I6 1.0 0.26306100000000004 0.263061 0.20929 1.0000\n I I7 1.0 0.8983189999999999 0.8983190000000003 0.31283599999999995 1.0000\n I I8 1.0 0.23161600000000002 0.231616 0.369076 1.0000\n I I9 1.0 0.548208 0.548208 0.421972 1.0000\n I I10 1.0 0.180591 0.180591 0.527142 1.0000\n I I11 1.0 0.8647200000000006 0.86472 0.47463399999999994 1.0000\n I I12 1.0 0.496433 0.49643299999999996 0.57968 1.0000\n I I13 1.0 0.812216 0.8122160000000002 0.632243 1.0000\n I I14 1.0 0.12781599999999996 0.127816 0.684859 1.0000\n I I15 1.0 0.759157 0.7591570000000003 0.7901309999999999 1.0000\n I I16 1.0 0.44335300000000005 0.44335300000000005 0.737504 1.0000\n I I17 1.0 0.390699 0.390699 0.895149 1.0000\n I I18 1.0 0.07530999999999999 0.07530999999999999 0.842667 1.0000\n I I19 1.0 0.7051900000000002 0.70519 0.947717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu14I19S\n_chemical_formula_sum \"Cu14 I19 S1\"\n_cell_length_a 4.22313188\n_cell_length_b 4.22313188\n_cell_length_c 67.35931072000001\n_cell_angle_alpha 88.48193098\n_cell_angle_beta 88.48193098\n_cell_angle_gamma 60.305504539999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9609049999999998 0.960905 0.118517 1.0000\n Cu Cu2 1.0 0.9082400000000003 0.9082400000000004 0.275913 1.0000\n Cu Cu3 1.0 0.5624330000000002 0.5624329999999998 0.381238 1.0000\n Cu Cu4 1.0 0.8790519999999998 0.8790520000000002 0.435202 1.0000\n Cu Cu5 1.0 0.195668 0.195668 0.487995 1.0000\n Cu Cu6 1.0 0.5116620000000001 0.5116620000000003 0.540654 1.0000\n Cu Cu7 1.0 0.827371 0.827371 0.593264 1.0000\n Cu Cu8 1.0 0.14320599999999992 0.14320600000000014 0.645881 1.0000\n Cu Cu9 1.0 0.4588190000000001 0.45881900000000025 0.698571 1.0000\n Cu Cu10 1.0 0.7743760000000002 0.7743760000000003 0.751253 1.0000\n Cu Cu11 1.0 0.09036900000000003 0.09036900000000003 0.803899 1.0000\n Cu Cu12 1.0 0.40644800000000025 0.406448 0.856495 1.0000\n Cu Cu13 1.0 0.7217800000000002 0.7217800000000002 0.909397 1.0000\n Cu Cu14 1.0 0.03756699999999997 0.03756700000000001 0.963669 1.0000\n I I1 1.0 0.008276000000000004 0.008276 0.000694 1.0000\n I I2 1.0 0.315838 0.315838 0.052329 1.0000\n I I3 1.0 0.6298779999999999 0.629878 0.103039 1.0000\n I I4 1.0 0.5773009999999998 0.5773010000000002 0.260432 1.0000\n I I5 1.0 0.9505409999999997 0.9505410000000003 0.155395 1.0000\n I I6 1.0 0.26306100000000004 0.263061 0.20929 1.0000\n I I7 1.0 0.8983189999999999 0.8983190000000003 0.31283599999999995 1.0000\n I I8 1.0 0.23161600000000002 0.231616 0.369076 1.0000\n I I9 1.0 0.548208 0.548208 0.421972 1.0000\n I I10 1.0 0.180591 0.180591 0.527142 1.0000\n I I11 1.0 0.8647200000000006 0.86472 0.47463399999999994 1.0000\n I I12 1.0 0.496433 0.49643299999999996 0.57968 1.0000\n I I13 1.0 0.812216 0.8122160000000002 0.632243 1.0000\n I I14 1.0 0.12781599999999996 0.127816 0.684859 1.0000\n I I15 1.0 0.759157 0.7591570000000003 0.7901309999999999 1.0000\n I I16 1.0 0.44335300000000005 0.44335300000000005 0.737504 1.0000\n I I17 1.0 0.390699 0.390699 0.895149 1.0000\n I I18 1.0 0.07530999999999999 0.07530999999999999 0.842667 1.0000\n I I19 1.0 0.7051900000000002 0.70519 0.947717 1.0000\n S S1 1.0 0.880104968 0.8801049680000003 0.38031769000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13191914-2bd3-4fb7-9d5b-8d54bfe69023", "mp_id": "mp-758465", "action_prompt": "Insert a Cu atom in the line between atoms at indices 27 and 13, and the inserted atom must be 1.83 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4Si4O16\n_chemical_formula_sum \"Li8 Fe4 Si4 O16\"\n_cell_length_a 5.036854\n_cell_length_b 6.341048\n_cell_length_c 10.98591249\n_cell_angle_alpha 87.58882018000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31125 0.005372000000000001 0.584905 1.0000\n Li Li2 1.0 0.18875 0.005372000000000002 0.08490499999999998 1.0000\n Li Li3 1.0 0.8082459999999999 0.777568 0.674231 1.0000\n Li Li4 1.0 0.691754 0.777568 0.174231 1.0000\n Li Li5 1.0 0.308246 0.222432 0.8257689999999999 1.0000\n Li Li6 1.0 0.191754 0.222432 0.325769 1.0000\n Li Li7 1.0 0.8112499999999999 0.9946279999999998 0.9150949999999998 1.0000\n Li Li8 1.0 0.68875 0.9946279999999998 0.415095 1.0000\n Fe Fe1 1.0 0.791866 0.48093199999999997 0.906398 1.0000\n Fe Fe2 1.0 0.708134 0.48093199999999997 0.406398 1.0000\n Fe Fe3 1.0 0.291866 0.519068 0.593602 1.0000\n Fe Fe4 1.0 0.208134 0.519068 0.093602 1.0000\n Si Si1 1.0 0.313128 0.7555919999999999 0.8388899999999999 1.0000\n Si Si2 1.0 0.186872 0.7555919999999999 0.33889 1.0000\n Si Si3 1.0 0.8131279999999999 0.244408 0.66111 1.0000\n Si Si4 1.0 0.686872 0.244408 0.16110999999999995 1.0000\n O O1 1.0 0.200857 0.956674 0.909704 1.0000\n O O2 1.0 0.299143 0.956674 0.409704 1.0000\n O O3 1.0 0.64147 0.753372 0.8386249999999998 1.0000\n O O4 1.0 0.85853 0.753372 0.338625 1.0000\n O O5 1.0 0.205543 0.758142 0.695902 1.0000\n O O6 1.0 0.294457 0.758142 0.19590199999999997 1.0000\n O O7 1.0 0.215145 0.523052 0.9060469999999998 1.0000\n O O8 1.0 0.284855 0.523052 0.40604699999999994 1.0000\n O O9 1.0 0.715145 0.4769479999999999 0.593953 1.0000\n O O10 1.0 0.7848549999999999 0.4769479999999999 0.09395299999999997 1.0000\n O O11 1.0 0.705543 0.241858 0.804098 1.0000\n O O12 1.0 0.7944569999999999 0.241858 0.304098 1.0000\n O O13 1.0 0.14147 0.246628 0.6613749999999999 1.0000\n O O14 1.0 0.35853 0.246628 0.161375 1.0000\n O O15 1.0 0.700857 0.043326 0.590296 1.0000\n O O16 1.0 0.799143 0.043326 0.090296 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4Si4O16Cu\n_chemical_formula_sum \"Li8 Fe4 Si4 O16 Cu1\"\n_cell_length_a 5.036854\n_cell_length_b 6.341048\n_cell_length_c 10.98591249\n_cell_angle_alpha 87.58882018000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31125 0.005372000000000001 0.584905 1.0000\n Li Li2 1.0 0.18875 0.005372000000000002 0.08490499999999998 1.0000\n Li Li3 1.0 0.8082459999999999 0.777568 0.674231 1.0000\n Li Li4 1.0 0.691754 0.777568 0.174231 1.0000\n Li Li5 1.0 0.308246 0.222432 0.8257689999999999 1.0000\n Li Li6 1.0 0.191754 0.222432 0.325769 1.0000\n Li Li7 1.0 0.8112499999999999 0.9946279999999998 0.9150949999999998 1.0000\n Li Li8 1.0 0.68875 0.9946279999999998 0.415095 1.0000\n Fe Fe1 1.0 0.791866 0.48093199999999997 0.906398 1.0000\n Fe Fe2 1.0 0.708134 0.48093199999999997 0.406398 1.0000\n Fe Fe3 1.0 0.291866 0.519068 0.593602 1.0000\n Fe Fe4 1.0 0.208134 0.519068 0.093602 1.0000\n Si Si1 1.0 0.313128 0.7555919999999999 0.8388899999999999 1.0000\n Si Si2 1.0 0.186872 0.7555919999999999 0.33889 1.0000\n Si Si3 1.0 0.8131279999999999 0.244408 0.66111 1.0000\n Si Si4 1.0 0.686872 0.244408 0.16110999999999995 1.0000\n O O1 1.0 0.200857 0.956674 0.909704 1.0000\n O O2 1.0 0.299143 0.956674 0.409704 1.0000\n O O3 1.0 0.64147 0.753372 0.8386249999999998 1.0000\n O O4 1.0 0.85853 0.753372 0.338625 1.0000\n O O5 1.0 0.205543 0.758142 0.695902 1.0000\n O O6 1.0 0.294457 0.758142 0.19590199999999997 1.0000\n O O7 1.0 0.215145 0.523052 0.9060469999999998 1.0000\n O O8 1.0 0.284855 0.523052 0.40604699999999994 1.0000\n O O9 1.0 0.715145 0.4769479999999999 0.593953 1.0000\n O O10 1.0 0.7848549999999999 0.4769479999999999 0.09395299999999997 1.0000\n O O11 1.0 0.705543 0.241858 0.804098 1.0000\n O O12 1.0 0.7944569999999999 0.241858 0.304098 1.0000\n O O13 1.0 0.14147 0.246628 0.6613749999999999 1.0000\n O O14 1.0 0.35853 0.246628 0.161375 1.0000\n O O15 1.0 0.700857 0.043326 0.590296 1.0000\n O O16 1.0 0.799143 0.043326 0.090296 1.0000\n Cu Cu1 1.0 0.547169905 0.450947738 0.31825834399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbfd6230-2549-4b47-b4f8-d383cfd1282c", "mp_id": "mp-1236405", "action_prompt": "Insert a Lu atom in the line between atoms at indices 9 and 2, and the inserted atom must be 5.50 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs7LiAu5O2\n_chemical_formula_sum \"Cs7 Li1 Au5 O2\"\n_cell_length_a 5.97147771\n_cell_length_b 10.33391587\n_cell_length_c 10.80351527\n_cell_angle_alpha 118.57563323999999\n_cell_angle_beta 105.98975446\n_cell_angle_gamma 89.99598372000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.8266479999999999 0.614323 0.654065 1.0000\n Cs Cs2 1.0 0.502804 0.7852580000000001 0.005273 1.0000\n Cs Cs3 1.0 0.8265979999999999 0.039736 0.654091 1.0000\n Cs Cs4 1.0 0.15396099999999993 0.34513399999999994 0.30940899999999993 1.0000\n Cs Cs5 1.0 0.15401799999999993 0.9642979999999999 0.30938699999999997 1.0000\n Cs Cs6 1.0 0.502782 0.220019 0.005318 1.0000\n Cs Cs7 1.0 0.9794349999999998 0.479044 0.958086 1.0000\n Li Li1 1.0 0.200219 0.6929930000000002 0.385938 1.0000\n Au Au1 1.0 0.649727 0.651795 0.30355699999999997 1.0000\n Au Au2 1.0 0.3309319999999999 0.8321080000000001 0.6642489999999999 1.0000\n Au Au3 1.0 0.9895239999999998 0.9891019999999999 0.9783699999999999 1.0000\n Au Au4 1.0 0.35119499999999987 0.351103 0.702208 1.0000\n Au Au5 1.0 0.6959589999999999 0.197012 0.39403 1.0000\n O O1 1.0 0.9910249999999998 0.791993 0.981744 1.0000\n O O2 1.0 0.9910069999999999 0.18983000000000008 0.9817750000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs7LiAu5O2Lu\n_chemical_formula_sum \"Cs7 Li1 Au5 O2 Lu1\"\n_cell_length_a 5.97147771\n_cell_length_b 10.33391587\n_cell_length_c 10.80351527\n_cell_angle_alpha 118.57563323999999\n_cell_angle_beta 105.98975446\n_cell_angle_gamma 89.99598372000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.8266479999999999 0.614323 0.654065 1.0000\n Cs Cs2 1.0 0.502804 0.7852580000000001 0.005273 1.0000\n Cs Cs3 1.0 0.8265979999999999 0.039736 0.654091 1.0000\n Cs Cs4 1.0 0.15396099999999993 0.34513399999999994 0.30940899999999993 1.0000\n Cs Cs5 1.0 0.15401799999999993 0.9642979999999999 0.30938699999999997 1.0000\n Cs Cs6 1.0 0.502782 0.220019 0.005318 1.0000\n Cs Cs7 1.0 0.9794349999999998 0.479044 0.958086 1.0000\n Li Li1 1.0 0.200219 0.6929930000000002 0.385938 1.0000\n Au Au1 1.0 0.649727 0.651795 0.30355699999999997 1.0000\n Au Au2 1.0 0.3309319999999999 0.8321080000000001 0.6642489999999999 1.0000\n Au Au3 1.0 0.9895239999999998 0.9891019999999999 0.9783699999999999 1.0000\n Au Au4 1.0 0.35119499999999987 0.351103 0.702208 1.0000\n Au Au5 1.0 0.6959589999999999 0.197012 0.39403 1.0000\n O O1 1.0 0.9910249999999998 0.791993 0.981744 1.0000\n O O2 1.0 0.9910069999999999 0.18983000000000008 0.9817750000000001 1.0000\n Lu Lu1 1.0 0.6451842439999999 0.32974415199999996 0.6578088279999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3eec274-4a73-4bdb-a648-0ee450537818", "mp_id": "mp-26069", "action_prompt": "Insert a Au atom in the line between atoms at indices 59 and 65, and the inserted atom must be 5.74 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe8P12O48\n_chemical_formula_sum \"Li12 Fe8 P12 O48\"\n_cell_length_a 8.756093\n_cell_length_b 8.50317\n_cell_length_c 14.72001694\n_cell_angle_alpha 55.23547895\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9895820000000001 0.779326 0.655732 1.0000\n Li Li2 1.0 0.010418000000000005 0.2206739999999999 0.3442680000000001 1.0000\n Li Li3 1.0 0.5847850000000001 0.890365 0.6909429999999999 1.0000\n Li Li4 1.0 0.280624 0.503936 0.178331 1.0000\n Li Li5 1.0 0.7806240000000002 0.49606400000000006 0.321669 1.0000\n Li Li6 1.0 0.084785 0.10963499999999989 0.8090570000000001 1.0000\n Li Li7 1.0 0.510418 0.779326 0.155732 1.0000\n Li Li8 1.0 0.489582 0.22067399999999995 0.844268 1.0000\n Li Li9 1.0 0.9152150000000001 0.890365 0.19094300000000003 1.0000\n Li Li10 1.0 0.415215 0.10963500000000004 0.309057 1.0000\n Li Li11 1.0 0.719376 0.49606399999999995 0.821669 1.0000\n Li Li12 1.0 0.21937600000000002 0.5039360000000002 0.678331 1.0000\n Fe Fe1 1.0 0.525019 0.8456169999999998 0.896502 1.0000\n Fe Fe2 1.0 0.962873 0.63752 0.10626400000000001 1.0000\n Fe Fe3 1.0 0.462873 0.36248 0.393736 1.0000\n Fe Fe4 1.0 0.02501900000000001 0.15438299999999994 0.603498 1.0000\n Fe Fe5 1.0 0.974981 0.845617 0.39650199999999997 1.0000\n Fe Fe6 1.0 0.537127 0.63752 0.606264 1.0000\n Fe Fe7 1.0 0.037127 0.36248000000000014 0.893736 1.0000\n Fe Fe8 1.0 0.4749810000000001 0.1543829999999999 0.103498 1.0000\n P P1 1.0 0.619713 0.764132 0.34833 1.0000\n P P2 1.0 0.890721 0.46599100000000004 0.648442 1.0000\n P P3 1.0 0.750727 0.048798000000000244 0.9915589999999999 1.0000\n P P4 1.0 0.249273 0.9512019999999999 0.008441 1.0000\n P P5 1.0 0.109279 0.5340089999999998 0.351558 1.0000\n P P6 1.0 0.380287 0.23586800000000002 0.65167 1.0000\n P P7 1.0 0.609279 0.46599099999999993 0.148442 1.0000\n P P8 1.0 0.8802870000000004 0.764132 0.84833 1.0000\n P P9 1.0 0.250727 0.9512019999999999 0.508441 1.0000\n P P10 1.0 0.11971300000000001 0.23586800000000002 0.15167 1.0000\n P P11 1.0 0.390721 0.5340089999999998 0.851558 1.0000\n P P12 1.0 0.7492730000000002 0.048798000000000036 0.491559 1.0000\n O O1 1.0 0.32254800000000017 0.749773 0.563603 1.0000\n O O2 1.0 0.4931040000000001 0.37996399999999997 0.247008 1.0000\n O O3 1.0 0.7038040000000003 0.7916259999999999 0.830732 1.0000\n O O4 1.0 0.8622320000000003 0.013476999999999947 0.58321 1.0000\n O O5 1.0 0.078613 0.37539199999999995 0.18639 1.0000\n O O6 1.0 0.16717 0.958683 0.5984 1.0000\n O O7 1.0 0.39032 0.656337 0.897423 1.0000\n O O8 1.0 0.37259200000000003 0.10857499999999999 0.443344 1.0000\n O O9 1.0 0.6274080000000003 0.8914249999999999 0.556656 1.0000\n O O10 1.0 0.60968 0.343663 0.102577 1.0000\n O O11 1.0 0.8328300000000001 0.041317000000000034 0.4016 1.0000\n O O12 1.0 0.9213870000000001 0.6246079999999999 0.81361 1.0000\n O O13 1.0 0.137768 0.986523 0.41679 1.0000\n O O14 1.0 0.29619600000000007 0.208374 0.169268 1.0000\n O O15 1.0 0.506896 0.6200360000000001 0.752992 1.0000\n O O16 1.0 0.08375 0.331501 0.029482 1.0000\n O O17 1.0 0.231342 0.515986 0.812256 1.0000\n O O18 1.0 0.9162500000000001 0.668499 0.970518 1.0000\n O O19 1.0 0.02850700000000001 0.04815899999999998 0.225154 1.0000\n O O20 1.0 0.45271200000000006 0.32708 0.937521 1.0000\n O O21 1.0 0.952712 0.6729199999999999 0.562479 1.0000\n O O22 1.0 0.528507 0.9518409999999999 0.274846 1.0000\n O O23 1.0 0.8225480000000002 0.25022700000000003 0.936397 1.0000\n O O24 1.0 0.7313420000000004 0.48401399999999994 0.687744 1.0000\n O O25 1.0 0.58375 0.668499 0.47051800000000005 1.0000\n O O26 1.0 0.796196 0.7916260000000002 0.330732 1.0000\n O O27 1.0 0.006896 0.37996399999999997 0.747008 1.0000\n O O28 1.0 0.637768 0.013477 0.08321 1.0000\n O O29 1.0 0.4213870000000001 0.37539199999999995 0.68639 1.0000\n O O30 1.0 0.33283 0.958683 0.0984 1.0000\n O O31 1.0 0.10968 0.6563370000000001 0.397423 1.0000\n O O32 1.0 0.127408 0.10857499999999999 0.943344 1.0000\n O O33 1.0 0.872592 0.8914250000000001 0.056656000000000005 1.0000\n O O34 1.0 0.89032 0.34366300000000005 0.602577 1.0000\n O O35 1.0 0.66717 0.041317000000000034 0.9016 1.0000\n O O36 1.0 0.578613 0.6246079999999999 0.31361 1.0000\n O O37 1.0 0.362232 0.9865230000000003 0.91679 1.0000\n O O38 1.0 0.993104 0.620036 0.252992 1.0000\n O O39 1.0 0.2038040000000001 0.20837400000000006 0.669268 1.0000\n O O40 1.0 0.4162500000000002 0.331501 0.529482 1.0000\n O O41 1.0 0.768658 0.48401399999999994 0.18774400000000002 1.0000\n O O42 1.0 0.17745200000000003 0.7497729999999998 0.063603 1.0000\n O O43 1.0 0.471493 0.04815899999999993 0.725154 1.0000\n O O44 1.0 0.047288000000000004 0.3270800000000001 0.43752099999999994 1.0000\n O O45 1.0 0.547288 0.67292 0.062479 1.0000\n O O46 1.0 0.971493 0.9518409999999999 0.774846 1.0000\n O O47 1.0 0.677452 0.250227 0.436397 1.0000\n O O48 1.0 0.268658 0.515986 0.312256 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe8P12O48Au\n_chemical_formula_sum \"Li12 Fe8 P12 O48 Au1\"\n_cell_length_a 8.756093\n_cell_length_b 8.50317\n_cell_length_c 14.72001694\n_cell_angle_alpha 55.23547895\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9895820000000001 0.779326 0.655732 1.0000\n Li Li2 1.0 0.010418000000000005 0.2206739999999999 0.3442680000000001 1.0000\n Li Li3 1.0 0.5847850000000001 0.890365 0.6909429999999999 1.0000\n Li Li4 1.0 0.280624 0.503936 0.178331 1.0000\n Li Li5 1.0 0.7806240000000002 0.49606400000000006 0.321669 1.0000\n Li Li6 1.0 0.084785 0.10963499999999989 0.8090570000000001 1.0000\n Li Li7 1.0 0.510418 0.779326 0.155732 1.0000\n Li Li8 1.0 0.489582 0.22067399999999995 0.844268 1.0000\n Li Li9 1.0 0.9152150000000001 0.890365 0.19094300000000003 1.0000\n Li Li10 1.0 0.415215 0.10963500000000004 0.309057 1.0000\n Li Li11 1.0 0.719376 0.49606399999999995 0.821669 1.0000\n Li Li12 1.0 0.21937600000000002 0.5039360000000002 0.678331 1.0000\n Fe Fe1 1.0 0.525019 0.8456169999999998 0.896502 1.0000\n Fe Fe2 1.0 0.962873 0.63752 0.10626400000000001 1.0000\n Fe Fe3 1.0 0.462873 0.36248 0.393736 1.0000\n Fe Fe4 1.0 0.02501900000000001 0.15438299999999994 0.603498 1.0000\n Fe Fe5 1.0 0.974981 0.845617 0.39650199999999997 1.0000\n Fe Fe6 1.0 0.537127 0.63752 0.606264 1.0000\n Fe Fe7 1.0 0.037127 0.36248000000000014 0.893736 1.0000\n Fe Fe8 1.0 0.4749810000000001 0.1543829999999999 0.103498 1.0000\n P P1 1.0 0.619713 0.764132 0.34833 1.0000\n P P2 1.0 0.890721 0.46599100000000004 0.648442 1.0000\n P P3 1.0 0.750727 0.048798000000000244 0.9915589999999999 1.0000\n P P4 1.0 0.249273 0.9512019999999999 0.008441 1.0000\n P P5 1.0 0.109279 0.5340089999999998 0.351558 1.0000\n P P6 1.0 0.380287 0.23586800000000002 0.65167 1.0000\n P P7 1.0 0.609279 0.46599099999999993 0.148442 1.0000\n P P8 1.0 0.8802870000000004 0.764132 0.84833 1.0000\n P P9 1.0 0.250727 0.9512019999999999 0.508441 1.0000\n P P10 1.0 0.11971300000000001 0.23586800000000002 0.15167 1.0000\n P P11 1.0 0.390721 0.5340089999999998 0.851558 1.0000\n P P12 1.0 0.7492730000000002 0.048798000000000036 0.491559 1.0000\n O O1 1.0 0.32254800000000017 0.749773 0.563603 1.0000\n O O2 1.0 0.4931040000000001 0.37996399999999997 0.247008 1.0000\n O O3 1.0 0.7038040000000003 0.7916259999999999 0.830732 1.0000\n O O4 1.0 0.8622320000000003 0.013476999999999947 0.58321 1.0000\n O O5 1.0 0.078613 0.37539199999999995 0.18639 1.0000\n O O6 1.0 0.16717 0.958683 0.5984 1.0000\n O O7 1.0 0.39032 0.656337 0.897423 1.0000\n O O8 1.0 0.37259200000000003 0.10857499999999999 0.443344 1.0000\n O O9 1.0 0.6274080000000003 0.8914249999999999 0.556656 1.0000\n O O10 1.0 0.60968 0.343663 0.102577 1.0000\n O O11 1.0 0.8328300000000001 0.041317000000000034 0.4016 1.0000\n O O12 1.0 0.9213870000000001 0.6246079999999999 0.81361 1.0000\n O O13 1.0 0.137768 0.986523 0.41679 1.0000\n O O14 1.0 0.29619600000000007 0.208374 0.169268 1.0000\n O O15 1.0 0.506896 0.6200360000000001 0.752992 1.0000\n O O16 1.0 0.08375 0.331501 0.029482 1.0000\n O O17 1.0 0.231342 0.515986 0.812256 1.0000\n O O18 1.0 0.9162500000000001 0.668499 0.970518 1.0000\n O O19 1.0 0.02850700000000001 0.04815899999999998 0.225154 1.0000\n O O20 1.0 0.45271200000000006 0.32708 0.937521 1.0000\n O O21 1.0 0.952712 0.6729199999999999 0.562479 1.0000\n O O22 1.0 0.528507 0.9518409999999999 0.274846 1.0000\n O O23 1.0 0.8225480000000002 0.25022700000000003 0.936397 1.0000\n O O24 1.0 0.7313420000000004 0.48401399999999994 0.687744 1.0000\n O O25 1.0 0.58375 0.668499 0.47051800000000005 1.0000\n O O26 1.0 0.796196 0.7916260000000002 0.330732 1.0000\n O O27 1.0 0.006896 0.37996399999999997 0.747008 1.0000\n O O28 1.0 0.637768 0.013477 0.08321 1.0000\n O O29 1.0 0.4213870000000001 0.37539199999999995 0.68639 1.0000\n O O30 1.0 0.33283 0.958683 0.0984 1.0000\n O O31 1.0 0.10968 0.6563370000000001 0.397423 1.0000\n O O32 1.0 0.127408 0.10857499999999999 0.943344 1.0000\n O O33 1.0 0.872592 0.8914250000000001 0.056656000000000005 1.0000\n O O34 1.0 0.89032 0.34366300000000005 0.602577 1.0000\n O O35 1.0 0.66717 0.041317000000000034 0.9016 1.0000\n O O36 1.0 0.578613 0.6246079999999999 0.31361 1.0000\n O O37 1.0 0.362232 0.9865230000000003 0.91679 1.0000\n O O38 1.0 0.993104 0.620036 0.252992 1.0000\n O O39 1.0 0.2038040000000001 0.20837400000000006 0.669268 1.0000\n O O40 1.0 0.4162500000000002 0.331501 0.529482 1.0000\n O O41 1.0 0.768658 0.48401399999999994 0.18774400000000002 1.0000\n O O42 1.0 0.17745200000000003 0.7497729999999998 0.063603 1.0000\n O O43 1.0 0.471493 0.04815899999999993 0.725154 1.0000\n O O44 1.0 0.047288000000000004 0.3270800000000001 0.43752099999999994 1.0000\n O O45 1.0 0.547288 0.67292 0.062479 1.0000\n O O46 1.0 0.971493 0.9518409999999999 0.774846 1.0000\n O O47 1.0 0.677452 0.250227 0.436397 1.0000\n O O48 1.0 0.268658 0.515986 0.312256 1.0000\n Au Au1 1.0 0.786016024 0.20729618200000005 0.38807842899999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4258da24-7c69-4127-9644-9ac3f1e41df6", "mp_id": "mp-1220955", "action_prompt": "Insert a Lr atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.87 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaSr2Fe6As6\n_chemical_formula_sum \"Na1 Sr2 Fe6 As6\"\n_cell_length_a 5.51590271\n_cell_length_b 6.51737211\n_cell_length_c 8.85506829\n_cell_angle_alpha 114.12208189\n_cell_angle_beta 71.85308938\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Sr Sr1 1.0 0.33701433 0.0006631499999999875 0.32597034 1.0000\n Sr Sr2 1.0 0.6629856699999999 0.99933685 0.67402966 1.0000\n Fe Fe1 1.0 0.41677348999999964 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe2 1.0 0.08332270999999992 0.50168529 0.33344978000000014 1.0000\n Fe Fe3 1.0 0.7502961 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.24970389999999998 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.9166772899999998 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe6 1.0 0.5832265099999998 0.50168529 0.33344978000000014 1.0000\n As As1 1.0 0.11976413999999996 0.2861183600000002 0.76047273 1.0000\n As As2 1.0 0.7852206799999999 0.29087516 0.42955764 1.0000\n As As3 1.0 0.4509137 0.28781526 0.09817259000000005 1.0000\n As As4 1.0 0.5490862999999997 0.7121847400000002 0.9018274100000003 1.0000\n As As5 1.0 0.21477931999999986 0.7091248400000002 0.57044236 1.0000\n As As6 1.0 0.88023586 0.7138816400000001 0.23952727000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaSr2Fe6As6Lr\n_chemical_formula_sum \"Na1 Sr2 Fe6 As6 Lr1\"\n_cell_length_a 5.51590271\n_cell_length_b 6.51737211\n_cell_length_c 8.85506829\n_cell_angle_alpha 114.12208189\n_cell_angle_beta 71.85308938\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Sr Sr1 1.0 0.33701433 0.0006631499999999875 0.32597034 1.0000\n Sr Sr2 1.0 0.6629856699999999 0.99933685 0.67402966 1.0000\n Fe Fe1 1.0 0.41677348999999964 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe2 1.0 0.08332270999999992 0.50168529 0.33344978000000014 1.0000\n Fe Fe3 1.0 0.7502961 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.24970389999999998 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.9166772899999998 0.49831471000000027 0.6665502200000003 1.0000\n Fe Fe6 1.0 0.5832265099999998 0.50168529 0.33344978000000014 1.0000\n As As1 1.0 0.11976413999999996 0.2861183600000002 0.76047273 1.0000\n As As2 1.0 0.7852206799999999 0.29087516 0.42955764 1.0000\n As As3 1.0 0.4509137 0.28781526 0.09817259000000005 1.0000\n As As4 1.0 0.5490862999999997 0.7121847400000002 0.9018274100000003 1.0000\n As As5 1.0 0.21477931999999986 0.7091248400000002 0.57044236 1.0000\n As As6 1.0 0.88023586 0.7138816400000001 0.23952727000000007 1.0000\n Lr Lr1 1.0 0.7458318168499999 0.33198313535 0.4108166073 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8809aaf-670c-4307-8aea-048da387d0f6", "mp_id": "mp-1218118", "action_prompt": "Insert a W atom in the line between atoms at indices 4 and 1, and the inserted atom must be 1.53 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrSm3Mn4O12\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrSm3Mn4O12W\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12 W1\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n W W1 1.0 0.135015727 0.7232476729999999 0.973621557 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "214d454d-5d1e-4c46-8e33-ce72fb3bbb0b", "mp_id": "mp-1111394", "action_prompt": "Insert a In atom in the line between atoms at indices 2 and 3, and the inserted atom must be 3.11 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRb2IrF6\n_chemical_formula_sum \"Cs1 Rb2 Ir1 F6\"\n_cell_length_a 6.78428369\n_cell_length_b 6.78428369\n_cell_length_c 6.78428369\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n Rb Rb1 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7877399999999998 0.21226 0.21226 1.0000\n F F2 1.0 0.21225999999999984 0.2122599999999998 0.7877400000000001 1.0000\n F F3 1.0 0.21226000000000003 0.78774 0.7877400000000001 1.0000\n F F4 1.0 0.21226000000000003 0.78774 0.21226 1.0000\n F F5 1.0 0.7877399999999997 0.2122599999999998 0.7877400000000001 1.0000\n F F6 1.0 0.7877399999999998 0.78774 0.21226 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRb2IrF6In\n_chemical_formula_sum \"Cs1 Rb2 Ir1 F6 In1\"\n_cell_length_a 6.78428369\n_cell_length_b 6.78428369\n_cell_length_c 6.78428369\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n Rb Rb1 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.25 1.0000\n Ir Ir1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7877399999999998 0.21226 0.21226 1.0000\n F F2 1.0 0.21225999999999984 0.2122599999999998 0.7877400000000001 1.0000\n F F3 1.0 0.21226000000000003 0.78774 0.7877400000000001 1.0000\n F F4 1.0 0.21226000000000003 0.78774 0.21226 1.0000\n F F5 1.0 0.7877399999999997 0.2122599999999998 0.7877400000000001 1.0000\n F F6 1.0 0.7877399999999998 0.78774 0.21226 1.0000\n In In1 1.0 0.06274999999999996 0.06275 0.06275 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4af51e39-e99f-4dd0-a08f-750267cbe58b", "mp_id": "mp-757501", "action_prompt": "Insert a Rg atom in the line between atoms at indices 24 and 13, and the inserted atom must be 3.68 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Mn6O18\n_chemical_formula_sum \"Ba6 Mn6 O18\"\n_cell_length_a 5.69121041\n_cell_length_b 5.6912105\n_cell_length_c 14.053766149999998\n_cell_angle_alpha 90.0000012\n_cell_angle_beta 89.9999992\n_cell_angle_gamma 120.00005113\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.33333363 0.66666634 0.16738211000000003 1.0000\n Ba Ba2 1.0 0.33333226 0.66666766 0.49999995999999997 1.0000\n Ba Ba3 1.0 0.3333336 0.66666641 0.8326179100000003 1.0000\n Ba Ba4 1.0 1.0000000046130553e-08 0.9999996200000001 1.9999999999999997e-08 1.0000\n Ba Ba5 1.0 0.66666662 0.33333347 0.6632553200000003 1.0000\n Ba Ba6 1.0 0.66666659 0.33333332000000004 0.33674471000000017 1.0000\n Mn Mn1 1.0 0.9999999200000002 5.0000000000000004e-08 0.23497197 1.0000\n Mn Mn2 1.0 0.99999974 2.2e-07 0.41204368 1.0000\n Mn Mn3 1.0 0.99999978 2.2e-07 0.5879563 1.0000\n Mn Mn4 1.0 0.99999987 4.0000000000000014e-08 0.7650280400000001 1.0000\n Mn Mn5 1.0 0.66666725 0.33333266 0.9097043100000003 1.0000\n Mn Mn6 1.0 0.6666672899999999 0.33333258 0.09029569000000004 1.0000\n O O1 1.0 0.95491699 0.47745593000000003 1.9999999999999997e-08 1.0000\n O O2 1.0 0.14665252 0.8533484 0.32609068 1.0000\n O O3 1.0 0.14665251000000004 0.8533484 0.67390929 1.0000\n O O4 1.0 0.14665152 0.2933054 0.32609066 1.0000\n O O5 1.0 0.14665151 0.2933054 0.6739093300000003 1.0000\n O O6 1.0 0.7066945599999997 0.85334752 0.32609065000000004 1.0000\n O O7 1.0 0.70669455 0.85334754 0.6739093300000003 1.0000\n O O8 1.0 0.5225440400000001 0.47745787000000006 3.000000000000001e-08 1.0000\n O O9 1.0 0.29639564 0.148198 0.4999999800000001 1.0000\n O O10 1.0 0.33428244 0.16714170000000003 0.1646575700000001 1.0000\n O O11 1.0 0.33428242 0.16714169 0.83534244 1.0000\n O O12 1.0 0.52254176 0.04508281 1.9999999999999997e-08 1.0000\n O O13 1.0 0.8328592599999998 0.6657175100000001 0.16465756 1.0000\n O O14 1.0 0.85180204 0.70360431 0.49999997 1.0000\n O O15 1.0 0.8328592099999998 0.66571753 0.83534246 1.0000\n O O16 1.0 0.85180168 0.1481982 0.4999999800000001 1.0000\n O O17 1.0 0.8328584 0.16714061 0.16465765 1.0000\n O O18 1.0 0.8328583799999999 0.1671406 0.8353423600000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Mn6O18Rg\n_chemical_formula_sum \"Ba6 Mn6 O18 Rg1\"\n_cell_length_a 5.69121041\n_cell_length_b 5.6912105\n_cell_length_c 14.053766149999998\n_cell_angle_alpha 90.0000012\n_cell_angle_beta 89.9999992\n_cell_angle_gamma 120.00005113\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.33333363 0.66666634 0.16738211000000003 1.0000\n Ba Ba2 1.0 0.33333226 0.66666766 0.49999995999999997 1.0000\n Ba Ba3 1.0 0.3333336 0.66666641 0.8326179100000003 1.0000\n Ba Ba4 1.0 1.0000000046130553e-08 0.9999996200000001 1.9999999999999997e-08 1.0000\n Ba Ba5 1.0 0.66666662 0.33333347 0.6632553200000003 1.0000\n Ba Ba6 1.0 0.66666659 0.33333332000000004 0.33674471000000017 1.0000\n Mn Mn1 1.0 0.9999999200000002 5.0000000000000004e-08 0.23497197 1.0000\n Mn Mn2 1.0 0.99999974 2.2e-07 0.41204368 1.0000\n Mn Mn3 1.0 0.99999978 2.2e-07 0.5879563 1.0000\n Mn Mn4 1.0 0.99999987 4.0000000000000014e-08 0.7650280400000001 1.0000\n Mn Mn5 1.0 0.66666725 0.33333266 0.9097043100000003 1.0000\n Mn Mn6 1.0 0.6666672899999999 0.33333258 0.09029569000000004 1.0000\n O O1 1.0 0.95491699 0.47745593000000003 1.9999999999999997e-08 1.0000\n O O2 1.0 0.14665252 0.8533484 0.32609068 1.0000\n O O3 1.0 0.14665251000000004 0.8533484 0.67390929 1.0000\n O O4 1.0 0.14665152 0.2933054 0.32609066 1.0000\n O O5 1.0 0.14665151 0.2933054 0.6739093300000003 1.0000\n O O6 1.0 0.7066945599999997 0.85334752 0.32609065000000004 1.0000\n O O7 1.0 0.70669455 0.85334754 0.6739093300000003 1.0000\n O O8 1.0 0.5225440400000001 0.47745787000000006 3.000000000000001e-08 1.0000\n O O9 1.0 0.29639564 0.148198 0.4999999800000001 1.0000\n O O10 1.0 0.33428244 0.16714170000000003 0.1646575700000001 1.0000\n O O11 1.0 0.33428242 0.16714169 0.83534244 1.0000\n O O12 1.0 0.52254176 0.04508281 1.9999999999999997e-08 1.0000\n O O13 1.0 0.8328592599999998 0.6657175100000001 0.16465756 1.0000\n O O14 1.0 0.85180204 0.70360431 0.49999997 1.0000\n O O15 1.0 0.8328592099999998 0.66571753 0.83534246 1.0000\n O O16 1.0 0.85180168 0.1481982 0.4999999800000001 1.0000\n O O17 1.0 0.8328584 0.16714061 0.16465765 1.0000\n O O18 1.0 0.8328583799999999 0.1671406 0.8353423600000003 1.0000\n Rg Rg1 1.0 0.33467316676000003 0.8019375361400001 0.28185800512000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ceb3e4d-95be-4f0c-9392-be88d3aa62c8", "mp_id": "mp-757811", "action_prompt": "Insert a Sn atom in the line between atoms at indices 5 and 35, and the inserted atom must be 1.30 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6V6P8O32\n_chemical_formula_sum \"Li6 V6 P8 O32\"\n_cell_length_a 11.287402\n_cell_length_b 6.188605\n_cell_length_c 8.723597300000002\n_cell_angle_alpha 79.1560149\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.610026 0.6502590000000001 0.564803 1.0000\n Li Li2 1.0 0.889227 0.161152 0.571905 1.0000\n Li Li3 1.0 0.193029 0.09117100000000003 0.846725 1.0000\n Li Li4 1.0 0.693029 0.908829 0.153275 1.0000\n Li Li5 1.0 0.110026 0.3497410000000001 0.4351969999999999 1.0000\n Li Li6 1.0 0.38922699999999993 0.838848 0.428095 1.0000\n V V1 1.0 0.909811 0.5975230000000001 0.7632039999999997 1.0000\n V V2 1.0 0.588824 0.07924199999999999 0.774577 1.0000\n V V3 1.0 0.310171 0.6135480000000002 0.836639 1.0000\n V V4 1.0 0.8101710000000001 0.3864520000000001 0.163361 1.0000\n V V5 1.0 0.409811 0.402477 0.23679599999999998 1.0000\n V V6 1.0 0.08882399999999999 0.920758 0.225423 1.0000\n P P1 1.0 0.367301 0.365003 0.602451 1.0000\n P P2 1.0 0.131132 0.868443 0.585253 1.0000\n P P3 1.0 0.591805 0.543044 0.898679 1.0000\n P P4 1.0 0.9095409999999999 0.06506899999999999 0.911405 1.0000\n P P5 1.0 0.091805 0.456956 0.101321 1.0000\n P P6 1.0 0.409541 0.934931 0.088595 1.0000\n P P7 1.0 0.8673009999999999 0.634997 0.397549 1.0000\n P P8 1.0 0.631132 0.13155700000000006 0.4147469999999999 1.0000\n O O1 1.0 0.430405 0.5866600000000001 0.6054459999999997 1.0000\n O O2 1.0 0.813632 0.6494580000000001 0.559413 1.0000\n O O3 1.0 0.062417 0.08095200000000001 0.579778 1.0000\n O O4 1.0 0.688432 0.1524670000000001 0.5726539999999997 1.0000\n O O5 1.0 0.05379899999999999 0.660217 0.647918 1.0000\n O O6 1.0 0.267093 0.363097 0.726503 1.0000\n O O7 1.0 0.446635 0.160987 0.657017 1.0000\n O O8 1.0 0.628437 0.371827 0.8002699999999997 1.0000\n O O9 1.0 0.910573 0.27620700000000004 0.7794239999999999 1.0000\n O O10 1.0 0.234266 0.864195 0.705599 1.0000\n O O11 1.0 0.866535 0.87791 0.825247 1.0000\n O O12 1.0 0.603529 0.763599 0.781953 1.0000\n O O13 1.0 0.18095999999999998 0.46411700000000006 0.968568 1.0000\n O O14 1.0 0.462089 0.510046 0.965593 1.0000\n O O15 1.0 0.316564 0.895036 0.9678929999999999 1.0000\n O O16 1.0 0.962089 0.489954 0.034407 1.0000\n O O17 1.0 0.033769 0.011452000000000058 0.9847609999999999 1.0000\n O O18 1.0 0.68096 0.535883 0.031432 1.0000\n O O19 1.0 0.533769 0.9885480000000001 0.015239 1.0000\n O O20 1.0 0.816564 0.10496400000000002 0.032107 1.0000\n O O21 1.0 0.410573 0.723793 0.220576 1.0000\n O O22 1.0 0.128437 0.628173 0.19973 1.0000\n O O23 1.0 0.7670929999999999 0.6369030000000002 0.273497 1.0000\n O O24 1.0 0.103529 0.23640100000000003 0.218047 1.0000\n O O25 1.0 0.366535 0.12209 0.174753 1.0000\n O O26 1.0 0.553799 0.339783 0.352082 1.0000\n O O27 1.0 0.734266 0.135805 0.294401 1.0000\n O O28 1.0 0.946635 0.8390130000000001 0.342983 1.0000\n O O29 1.0 0.313632 0.350542 0.440587 1.0000\n O O30 1.0 0.9304049999999999 0.41334 0.394554 1.0000\n O O31 1.0 0.188432 0.847533 0.427346 1.0000\n O O32 1.0 0.562417 0.9190480000000001 0.420222 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6V6P8O32Sn\n_chemical_formula_sum \"Li6 V6 P8 O32 Sn1\"\n_cell_length_a 11.287402\n_cell_length_b 6.188605\n_cell_length_c 8.723597300000002\n_cell_angle_alpha 79.1560149\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.610026 0.6502590000000001 0.564803 1.0000\n Li Li2 1.0 0.889227 0.161152 0.571905 1.0000\n Li Li3 1.0 0.193029 0.09117100000000003 0.846725 1.0000\n Li Li4 1.0 0.693029 0.908829 0.153275 1.0000\n Li Li5 1.0 0.110026 0.3497410000000001 0.4351969999999999 1.0000\n Li Li6 1.0 0.38922699999999993 0.838848 0.428095 1.0000\n V V1 1.0 0.909811 0.5975230000000001 0.7632039999999997 1.0000\n V V2 1.0 0.588824 0.07924199999999999 0.774577 1.0000\n V V3 1.0 0.310171 0.6135480000000002 0.836639 1.0000\n V V4 1.0 0.8101710000000001 0.3864520000000001 0.163361 1.0000\n V V5 1.0 0.409811 0.402477 0.23679599999999998 1.0000\n V V6 1.0 0.08882399999999999 0.920758 0.225423 1.0000\n P P1 1.0 0.367301 0.365003 0.602451 1.0000\n P P2 1.0 0.131132 0.868443 0.585253 1.0000\n P P3 1.0 0.591805 0.543044 0.898679 1.0000\n P P4 1.0 0.9095409999999999 0.06506899999999999 0.911405 1.0000\n P P5 1.0 0.091805 0.456956 0.101321 1.0000\n P P6 1.0 0.409541 0.934931 0.088595 1.0000\n P P7 1.0 0.8673009999999999 0.634997 0.397549 1.0000\n P P8 1.0 0.631132 0.13155700000000006 0.4147469999999999 1.0000\n O O1 1.0 0.430405 0.5866600000000001 0.6054459999999997 1.0000\n O O2 1.0 0.813632 0.6494580000000001 0.559413 1.0000\n O O3 1.0 0.062417 0.08095200000000001 0.579778 1.0000\n O O4 1.0 0.688432 0.1524670000000001 0.5726539999999997 1.0000\n O O5 1.0 0.05379899999999999 0.660217 0.647918 1.0000\n O O6 1.0 0.267093 0.363097 0.726503 1.0000\n O O7 1.0 0.446635 0.160987 0.657017 1.0000\n O O8 1.0 0.628437 0.371827 0.8002699999999997 1.0000\n O O9 1.0 0.910573 0.27620700000000004 0.7794239999999999 1.0000\n O O10 1.0 0.234266 0.864195 0.705599 1.0000\n O O11 1.0 0.866535 0.87791 0.825247 1.0000\n O O12 1.0 0.603529 0.763599 0.781953 1.0000\n O O13 1.0 0.18095999999999998 0.46411700000000006 0.968568 1.0000\n O O14 1.0 0.462089 0.510046 0.965593 1.0000\n O O15 1.0 0.316564 0.895036 0.9678929999999999 1.0000\n O O16 1.0 0.962089 0.489954 0.034407 1.0000\n O O17 1.0 0.033769 0.011452000000000058 0.9847609999999999 1.0000\n O O18 1.0 0.68096 0.535883 0.031432 1.0000\n O O19 1.0 0.533769 0.9885480000000001 0.015239 1.0000\n O O20 1.0 0.816564 0.10496400000000002 0.032107 1.0000\n O O21 1.0 0.410573 0.723793 0.220576 1.0000\n O O22 1.0 0.128437 0.628173 0.19973 1.0000\n O O23 1.0 0.7670929999999999 0.6369030000000002 0.273497 1.0000\n O O24 1.0 0.103529 0.23640100000000003 0.218047 1.0000\n O O25 1.0 0.366535 0.12209 0.174753 1.0000\n O O26 1.0 0.553799 0.339783 0.352082 1.0000\n O O27 1.0 0.734266 0.135805 0.294401 1.0000\n O O28 1.0 0.946635 0.8390130000000001 0.342983 1.0000\n O O29 1.0 0.313632 0.350542 0.440587 1.0000\n O O30 1.0 0.9304049999999999 0.41334 0.394554 1.0000\n O O31 1.0 0.188432 0.847533 0.427346 1.0000\n O O32 1.0 0.562417 0.9190480000000001 0.420222 1.0000\n Sn Sn1 1.0 0.484322092 0.7809315960000002 0.362742792 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "706f52b8-453b-401e-b99f-6227d8097b47", "mp_id": "mp-1239124", "action_prompt": "Insert a Sg atom in the line between atoms at indices 10 and 3, and the inserted atom must be 3.37 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr2Cr2Cu2S8\n_chemical_formula_sum \"Zr2 Cr2 Cu2 S8\"\n_cell_length_a 7.15543779\n_cell_length_b 6.081561600000001\n_cell_length_c 5.95362075\n_cell_angle_alpha 92.72278084\n_cell_angle_beta 89.99806957\n_cell_angle_gamma 90.00046963\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.249999 0.49999399999999994 0.499997 1.0000\n Zr Zr2 1.0 0.750002 0.49999300000000013 0.499998 1.0000\n Cr Cr1 1.0 0.9999760000000001 4.600000000000089e-05 0.499954 1.0000\n Cr Cr2 1.0 0.49999600000000005 0.999957 0.500073 1.0000\n Cu Cu1 1.0 0.999998 0.999983 0.999997 1.0000\n Cu Cu2 1.0 0.500002 0.9999850000000003 2.2e-05 1.0000\n S S1 1.0 5.000000000000001e-06 0.3089950000000001 0.253219 1.0000\n S S2 1.0 0.500008 0.3088940000000001 0.253265 1.0000\n S S3 1.0 0.250046 0.84084 0.26174 1.0000\n S S4 1.0 0.749972 0.8408360000000001 0.261746 1.0000\n S S5 1.0 0.250037 0.15918 0.738273 1.0000\n S S6 1.0 0.749965 0.159182 0.738273 1.0000\n S S7 1.0 0.49999999999999994 0.691069 0.746742 1.0000\n S S8 1.0 0.9999950000000003 0.691047 0.7467019999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr2Cr2Cu2S8Sg\n_chemical_formula_sum \"Zr2 Cr2 Cu2 S8 Sg1\"\n_cell_length_a 7.15543779\n_cell_length_b 6.081561600000001\n_cell_length_c 5.95362075\n_cell_angle_alpha 92.72278084\n_cell_angle_beta 89.99806957\n_cell_angle_gamma 90.00046963\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.249999 0.49999399999999994 0.499997 1.0000\n Zr Zr2 1.0 0.750002 0.49999300000000013 0.499998 1.0000\n Cr Cr1 1.0 0.9999760000000001 4.600000000000089e-05 0.499954 1.0000\n Cr Cr2 1.0 0.49999600000000005 0.999957 0.500073 1.0000\n Cu Cu1 1.0 0.999998 0.999983 0.999997 1.0000\n Cu Cu2 1.0 0.500002 0.9999850000000003 2.2e-05 1.0000\n S S1 1.0 5.000000000000001e-06 0.3089950000000001 0.253219 1.0000\n S S2 1.0 0.500008 0.3088940000000001 0.253265 1.0000\n S S3 1.0 0.250046 0.84084 0.26174 1.0000\n S S4 1.0 0.749972 0.8408360000000001 0.261746 1.0000\n S S5 1.0 0.250037 0.15918 0.738273 1.0000\n S S6 1.0 0.749965 0.159182 0.738273 1.0000\n S S7 1.0 0.49999999999999994 0.691069 0.746742 1.0000\n S S8 1.0 0.9999950000000003 0.691047 0.7467019999999999 1.0000\n Sg Sg1 1.0 0.3987626050000001 0.659442315 0.5965440000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ee62d2e-0d1f-4d95-87d0-553630eae899", "mp_id": "mp-1224356", "action_prompt": "Insert a Ne atom in the line between atoms at indices 5 and 8, and the inserted atom must be 7.08 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge5Te4Se\n_chemical_formula_sum \"Ge5 Te4 Se1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge5Te4SeNe\n_chemical_formula_sum \"Ge5 Te4 Se1 Ne1\"\n_cell_length_a 15.39442332\n_cell_length_b 15.394423320000001\n_cell_length_c 15.394423320000001\n_cell_angle_alpha 164.30776993999996\n_cell_angle_beta 164.30776994\n_cell_angle_gamma 22.26265210000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.800004 0.8000040000000002 0.0 1.0000\n Ge Ge2 1.0 0.199996 0.199996 0.0 1.0000\n Ge Ge3 1.0 0.5988450000000001 0.598845 0.0 1.0000\n Ge Ge4 1.0 0.0 0.0 0.0 1.0000\n Ge Ge5 1.0 0.401155 0.401155 0.0 1.0000\n Te Te1 1.0 0.900161 0.900161 0.0 1.0000\n Te Te2 1.0 0.3001460000000001 0.300146 0.0 1.0000\n Te Te3 1.0 0.6998539999999999 0.699854 0.0 1.0000\n Te Te4 1.0 0.099839 0.099839 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ne Ne1 1.0 0.6656666539999999 0.665666654 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33cc4ad4-c3cf-4319-818a-f8dbe80ff5bc", "mp_id": "mp-23043", "action_prompt": "Insert a Pm atom in the line between atoms at indices 13 and 0, and the inserted atom must be 4.42 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Pb4Br10\n_chemical_formula_sum \"Rb2 Pb4 Br10\"\n_cell_length_a 9.54845393\n_cell_length_b 9.54845393\n_cell_length_c 9.54845393\n_cell_angle_alpha 127.32959069999995\n_cell_angle_beta 127.32959069999998\n_cell_angle_gamma 77.71361011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.7499999999999997 0.0 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.0 1.0000\n Pb Pb1 1.0 0.66625231 0.83374769 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.16625230999999996 0.66625231 0.83250662 1.0000\n Pb Pb3 1.0 0.33374768999999993 0.16625230999999993 0.49999999999999994 1.0000\n Pb Pb4 1.0 0.8337476899999999 0.33374769 0.16749338 1.0000\n Br Br1 1.0 0.21063737000000007 0.7106373699999998 0.18831723000000003 1.0000\n Br Br2 1.0 0.47768185999999996 0.9776818599999999 0.18831723000000003 1.0000\n Br Br3 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Br Br4 1.0 0.0 0.0 0.0 1.0000\n Br Br5 1.0 0.7893636299999999 0.2893636299999999 0.8116827700000002 1.0000\n Br Br6 1.0 0.28936363 0.47768186 0.49999999999999994 1.0000\n Br Br7 1.0 0.9776818600000002 0.78936363 0.49999999999999994 1.0000\n Br Br8 1.0 0.7106363699999999 0.52231814 0.49999999999999994 1.0000\n Br Br9 1.0 0.5223181400000001 0.022318140000000073 0.8116827700000002 1.0000\n Br Br10 1.0 0.02231814 0.21063736999999996 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Pb4Br10Pm\n_chemical_formula_sum \"Rb2 Pb4 Br10 Pm1\"\n_cell_length_a 9.54845393\n_cell_length_b 9.54845393\n_cell_length_c 9.54845393\n_cell_angle_alpha 127.32959069999995\n_cell_angle_beta 127.32959069999998\n_cell_angle_gamma 77.71361011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7500000000000001 0.7499999999999997 0.0 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999994 0.0 1.0000\n Pb Pb1 1.0 0.66625231 0.83374769 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.16625230999999996 0.66625231 0.83250662 1.0000\n Pb Pb3 1.0 0.33374768999999993 0.16625230999999993 0.49999999999999994 1.0000\n Pb Pb4 1.0 0.8337476899999999 0.33374769 0.16749338 1.0000\n Br Br1 1.0 0.21063737000000007 0.7106373699999998 0.18831723000000003 1.0000\n Br Br2 1.0 0.47768185999999996 0.9776818599999999 0.18831723000000003 1.0000\n Br Br3 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Br Br4 1.0 0.0 0.0 0.0 1.0000\n Br Br5 1.0 0.7893636299999999 0.2893636299999999 0.8116827700000002 1.0000\n Br Br6 1.0 0.28936363 0.47768186 0.49999999999999994 1.0000\n Br Br7 1.0 0.9776818600000002 0.78936363 0.49999999999999994 1.0000\n Br Br8 1.0 0.7106363699999999 0.52231814 0.49999999999999994 1.0000\n Br Br9 1.0 0.5223181400000001 0.022318140000000073 0.8116827700000002 1.0000\n Br Br10 1.0 0.02231814 0.21063736999999996 0.49999999999999994 1.0000\n Pm Pm1 1.0 0.73724618388 0.6762310773599998 0.16199999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3018620-1011-468a-9aee-4995a6948479", "mp_id": "mp-1110869", "action_prompt": "Insert a Nd atom in the line between atoms at indices 1 and 3, and the inserted atom must be 3.46 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiBiCl6\n_chemical_formula_sum \"K2 Li1 Bi1 Cl6\"\n_cell_length_a 7.45983371\n_cell_length_b 7.45983371\n_cell_length_c 7.45983371\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Li Li1 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.74348 0.25652 0.25652 1.0000\n Cl Cl2 1.0 0.2565200000000003 0.25652 0.74348 1.0000\n Cl Cl3 1.0 0.2565200000000001 0.74348 0.74348 1.0000\n Cl Cl4 1.0 0.2565200000000001 0.74348 0.25652 1.0000\n Cl Cl5 1.0 0.7434800000000001 0.25652 0.74348 1.0000\n Cl Cl6 1.0 0.74348 0.74348 0.25652 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiBiCl6Nd\n_chemical_formula_sum \"K2 Li1 Bi1 Cl6 Nd1\"\n_cell_length_a 7.45983371\n_cell_length_b 7.45983371\n_cell_length_c 7.45983371\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7500000000000001 0.75 0.75 1.0000\n K K2 1.0 0.25 0.25 0.25 1.0000\n Li Li1 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.74348 0.25652 0.25652 1.0000\n Cl Cl2 1.0 0.2565200000000003 0.25652 0.74348 1.0000\n Cl Cl3 1.0 0.2565200000000001 0.74348 0.74348 1.0000\n Cl Cl4 1.0 0.2565200000000001 0.74348 0.25652 1.0000\n Cl Cl5 1.0 0.7434800000000001 0.25652 0.74348 1.0000\n Cl Cl6 1.0 0.74348 0.74348 0.25652 1.0000\n Nd Nd1 1.0 0.06074999999999997 0.06074999999999999 0.06075000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "066b81e1-c29d-4fe9-8bea-d0265f83b702", "mp_id": "mp-29276", "action_prompt": "Insert a Sb atom in the line between atoms at indices 21 and 40, and the inserted atom must be 1.61 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4P12O34\n_chemical_formula_sum \"Cd4 P12 O34\"\n_cell_length_a 18.14337869\n_cell_length_b 5.50104233\n_cell_length_c 7.61768762\n_cell_angle_alpha 68.48695643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.07224801 0.09542309999999997 0.14241022 1.0000\n Cd Cd2 1.0 0.57224801 0.9045768999999999 0.3575897800000002 1.0000\n Cd Cd3 1.0 0.92775199 0.9045768999999999 0.8575897800000003 1.0000\n Cd Cd4 1.0 0.42775199 0.09542309999999997 0.64241022 1.0000\n P P1 1.0 0.03011556 0.49335046 0.69442287 1.0000\n P P2 1.0 0.53011556 0.50664954 0.8055771300000002 1.0000\n P P3 1.0 0.96988444 0.5066495400000001 0.30557713 1.0000\n P P4 1.0 0.46988444 0.49335046 0.19442287 1.0000\n P P5 1.0 0.16891091 0.7336825900000001 0.57836631 1.0000\n P P6 1.0 0.66891091 0.2663174099999998 0.9216336900000003 1.0000\n P P7 1.0 0.83108909 0.26631741 0.42163369000000017 1.0000\n P P8 1.0 0.33108909 0.7336825900000001 0.07836631 1.0000\n P P9 1.0 0.17774531 0.71165034 0.9732578300000003 1.0000\n P P10 1.0 0.67774531 0.28834966000000006 0.52674217 1.0000\n P P11 1.0 0.82225469 0.28834966 0.02674217000000001 1.0000\n P P12 1.0 0.32225469 0.7116503400000002 0.4732578300000001 1.0000\n O O1 1.0 0.01140483 0.23487567999999992 0.8417554800000003 1.0000\n O O2 1.0 0.51140483 0.7651243200000001 0.65824452 1.0000\n O O3 1.0 0.9885951700000001 0.7651243200000001 0.15824452000000008 1.0000\n O O4 1.0 0.48859517 0.23487568000000003 0.34175548000000006 1.0000\n O O5 1.0 0.01241996 0.7392709599999999 0.7209015300000001 1.0000\n O O6 1.0 0.51241996 0.26072903999999997 0.77909847 1.0000\n O O7 1.0 0.98758004 0.26072904 0.27909847000000004 1.0000\n O O8 1.0 0.48758004000000005 0.7392709600000001 0.22090153 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.5 1.0000\n O O10 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.11771764 0.4873130499999998 0.6570881900000003 1.0000\n O O12 1.0 0.61771764 0.51268695 0.84291181 1.0000\n O O13 1.0 0.8822823600000002 0.51268695 0.34291181000000004 1.0000\n O O14 1.0 0.38228236 0.48731304999999997 0.15708819000000007 1.0000\n O O15 1.0 0.13951597 0.94876166 0.41671343 1.0000\n O O16 1.0 0.63951597 0.05123834000000001 0.08328657 1.0000\n O O17 1.0 0.23991588 0.6012480999999998 0.538395 1.0000\n O O18 1.0 0.73991588 0.39875189999999994 0.9616050000000002 1.0000\n O O19 1.0 0.76008412 0.3987519 0.46160500000000015 1.0000\n O O20 1.0 0.26008412 0.6012481 0.038395 1.0000\n O O21 1.0 0.33386859 0.9419483000000001 0.5251333400000001 1.0000\n O O22 1.0 0.83386859 0.058051699999999824 0.9748666600000003 1.0000\n O O23 1.0 0.66613141 0.058051699999999984 0.47486666 1.0000\n O O24 1.0 0.16613141 0.9419483000000001 0.02513334 1.0000\n O O25 1.0 0.37229505 0.48686030999999985 0.5351514000000003 1.0000\n O O26 1.0 0.87229505 0.51313969 0.9648486000000003 1.0000\n O O27 1.0 0.62770495 0.51313969 0.46484860000000017 1.0000\n O O28 1.0 0.12770495 0.48686031 0.0351514 1.0000\n O O29 1.0 0.31246629 0.8198373800000001 0.24673394 1.0000\n O O30 1.0 0.81246629 0.18016262 0.25326606000000007 1.0000\n O O31 1.0 0.68753371 0.18016262000000002 0.75326606 1.0000\n O O32 1.0 0.18753371 0.8198373800000001 0.7467339400000002 1.0000\n O O33 1.0 0.36048403 0.9487616599999996 0.9167134300000003 1.0000\n O O34 1.0 0.86048403 0.05123833999999999 0.58328657 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4P12O34Sb\n_chemical_formula_sum \"Cd4 P12 O34 Sb1\"\n_cell_length_a 18.14337869\n_cell_length_b 5.50104233\n_cell_length_c 7.61768762\n_cell_angle_alpha 68.48695643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.07224801 0.09542309999999997 0.14241022 1.0000\n Cd Cd2 1.0 0.57224801 0.9045768999999999 0.3575897800000002 1.0000\n Cd Cd3 1.0 0.92775199 0.9045768999999999 0.8575897800000003 1.0000\n Cd Cd4 1.0 0.42775199 0.09542309999999997 0.64241022 1.0000\n P P1 1.0 0.03011556 0.49335046 0.69442287 1.0000\n P P2 1.0 0.53011556 0.50664954 0.8055771300000002 1.0000\n P P3 1.0 0.96988444 0.5066495400000001 0.30557713 1.0000\n P P4 1.0 0.46988444 0.49335046 0.19442287 1.0000\n P P5 1.0 0.16891091 0.7336825900000001 0.57836631 1.0000\n P P6 1.0 0.66891091 0.2663174099999998 0.9216336900000003 1.0000\n P P7 1.0 0.83108909 0.26631741 0.42163369000000017 1.0000\n P P8 1.0 0.33108909 0.7336825900000001 0.07836631 1.0000\n P P9 1.0 0.17774531 0.71165034 0.9732578300000003 1.0000\n P P10 1.0 0.67774531 0.28834966000000006 0.52674217 1.0000\n P P11 1.0 0.82225469 0.28834966 0.02674217000000001 1.0000\n P P12 1.0 0.32225469 0.7116503400000002 0.4732578300000001 1.0000\n O O1 1.0 0.01140483 0.23487567999999992 0.8417554800000003 1.0000\n O O2 1.0 0.51140483 0.7651243200000001 0.65824452 1.0000\n O O3 1.0 0.9885951700000001 0.7651243200000001 0.15824452000000008 1.0000\n O O4 1.0 0.48859517 0.23487568000000003 0.34175548000000006 1.0000\n O O5 1.0 0.01241996 0.7392709599999999 0.7209015300000001 1.0000\n O O6 1.0 0.51241996 0.26072903999999997 0.77909847 1.0000\n O O7 1.0 0.98758004 0.26072904 0.27909847000000004 1.0000\n O O8 1.0 0.48758004000000005 0.7392709600000001 0.22090153 1.0000\n O O9 1.0 0.0 0.49999999999999994 0.5 1.0000\n O O10 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n O O11 1.0 0.11771764 0.4873130499999998 0.6570881900000003 1.0000\n O O12 1.0 0.61771764 0.51268695 0.84291181 1.0000\n O O13 1.0 0.8822823600000002 0.51268695 0.34291181000000004 1.0000\n O O14 1.0 0.38228236 0.48731304999999997 0.15708819000000007 1.0000\n O O15 1.0 0.13951597 0.94876166 0.41671343 1.0000\n O O16 1.0 0.63951597 0.05123834000000001 0.08328657 1.0000\n O O17 1.0 0.23991588 0.6012480999999998 0.538395 1.0000\n O O18 1.0 0.73991588 0.39875189999999994 0.9616050000000002 1.0000\n O O19 1.0 0.76008412 0.3987519 0.46160500000000015 1.0000\n O O20 1.0 0.26008412 0.6012481 0.038395 1.0000\n O O21 1.0 0.33386859 0.9419483000000001 0.5251333400000001 1.0000\n O O22 1.0 0.83386859 0.058051699999999824 0.9748666600000003 1.0000\n O O23 1.0 0.66613141 0.058051699999999984 0.47486666 1.0000\n O O24 1.0 0.16613141 0.9419483000000001 0.02513334 1.0000\n O O25 1.0 0.37229505 0.48686030999999985 0.5351514000000003 1.0000\n O O26 1.0 0.87229505 0.51313969 0.9648486000000003 1.0000\n O O27 1.0 0.62770495 0.51313969 0.46484860000000017 1.0000\n O O28 1.0 0.12770495 0.48686031 0.0351514 1.0000\n O O29 1.0 0.31246629 0.8198373800000001 0.24673394 1.0000\n O O30 1.0 0.81246629 0.18016262 0.25326606000000007 1.0000\n O O31 1.0 0.68753371 0.18016262000000002 0.75326606 1.0000\n O O32 1.0 0.18753371 0.8198373800000001 0.7467339400000002 1.0000\n O O33 1.0 0.36048403 0.9487616599999996 0.9167134300000003 1.0000\n O O34 1.0 0.86048403 0.05123833999999999 0.58328657 1.0000\n Sb Sb1 1.0 0.44039575626000005 0.37696051278 0.6537096760200002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "638524e8-96ff-4b07-ac9c-ceb6eadc3be8", "mp_id": "mp-504659", "action_prompt": "Insert a Cl atom in the line between atoms at indices 29 and 34, and the inserted atom must be 4.47 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf24P12\n_chemical_formula_sum \"Hf24 P12\"\n_cell_length_a 3.58496007\n_cell_length_b 12.21962583\n_cell_length_c 15.00803885\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.88401235 0.9153539599999997 1.0000\n Hf Hf2 1.0 0.0 0.11598765000000001 0.08464604 1.0000\n Hf Hf3 1.0 0.4999999999999998 0.38401235 0.5846460399999999 1.0000\n Hf Hf4 1.0 0.4999999999999998 0.6159876500000001 0.41535395999999986 1.0000\n Hf Hf5 1.0 0.0 0.81301616 0.70935264 1.0000\n Hf Hf6 1.0 0.0 0.18698384000000007 0.29064736 1.0000\n Hf Hf7 1.0 0.4999999999999998 0.31301616 0.7906473599999997 1.0000\n Hf Hf8 1.0 0.4999999999999998 0.68698384 0.20935263999999992 1.0000\n Hf Hf9 1.0 0.0 0.47431716 0.8938080299999996 1.0000\n Hf Hf10 1.0 0.0 0.5256828400000001 0.10619196999999996 1.0000\n Hf Hf11 1.0 0.4999999999999998 0.9743171600000001 0.6061919699999997 1.0000\n Hf Hf12 1.0 0.4999999999999998 0.025682840000000002 0.39380803 1.0000\n Hf Hf13 1.0 0.0 0.09777842000000003 0.75382137 1.0000\n Hf Hf14 1.0 0.0 0.9022215800000002 0.24617862999999993 1.0000\n Hf Hf15 1.0 0.4999999999999998 0.59777842 0.74617863 1.0000\n Hf Hf16 1.0 0.4999999999999998 0.40222158 0.25382137 1.0000\n Hf Hf17 1.0 0.0 0.15989805 0.52201561 1.0000\n Hf Hf18 1.0 0.0 0.8401019500000001 0.47798339 1.0000\n Hf Hf19 1.0 0.4999999999999998 0.6598980500000002 0.9779843899999997 1.0000\n Hf Hf20 1.0 0.4999999999999998 0.34010195 0.02201560999999999 1.0000\n Hf Hf21 1.0 0.0 0.58836445 0.57619941 1.0000\n Hf Hf22 1.0 0.0 0.4116355500000001 0.4238005899999998 1.0000\n Hf Hf23 1.0 0.4999999999999998 0.08836445 0.92380059 1.0000\n Hf Hf24 1.0 0.4999999999999998 0.9116355500000001 0.07619941 1.0000\n P P1 1.0 0.0 0.6879355 0.85035362 1.0000\n P P2 1.0 0.0 0.3120645 0.1496453799999999 1.0000\n P P3 1.0 0.4999999999999998 0.1879355 0.64964638 1.0000\n P P4 1.0 0.4999999999999998 0.8120645000000001 0.3503536199999998 1.0000\n P P5 1.0 0.0 0.44365608 0.71193739 1.0000\n P P6 1.0 0.0 0.55634392 0.28806261 1.0000\n P P7 1.0 0.4999999999999998 0.9436560800000001 0.78806261 1.0000\n P P8 1.0 0.4999999999999998 0.05634392 0.21193838999999992 1.0000\n P P9 1.0 0.0 0.24505615000000003 0.90867094 1.0000\n P P10 1.0 0.0 0.75494385 0.09132906 1.0000\n P P11 1.0 0.4999999999999998 0.74505615 0.59132906 1.0000\n P P12 1.0 0.4999999999999998 0.25494385 0.40867094 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf24P12Cl\n_chemical_formula_sum \"Hf24 P12 Cl1\"\n_cell_length_a 3.58496007\n_cell_length_b 12.21962583\n_cell_length_c 15.00803885\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.0 0.88401235 0.9153539599999997 1.0000\n Hf Hf2 1.0 0.0 0.11598765000000001 0.08464604 1.0000\n Hf Hf3 1.0 0.4999999999999998 0.38401235 0.5846460399999999 1.0000\n Hf Hf4 1.0 0.4999999999999998 0.6159876500000001 0.41535395999999986 1.0000\n Hf Hf5 1.0 0.0 0.81301616 0.70935264 1.0000\n Hf Hf6 1.0 0.0 0.18698384000000007 0.29064736 1.0000\n Hf Hf7 1.0 0.4999999999999998 0.31301616 0.7906473599999997 1.0000\n Hf Hf8 1.0 0.4999999999999998 0.68698384 0.20935263999999992 1.0000\n Hf Hf9 1.0 0.0 0.47431716 0.8938080299999996 1.0000\n Hf Hf10 1.0 0.0 0.5256828400000001 0.10619196999999996 1.0000\n Hf Hf11 1.0 0.4999999999999998 0.9743171600000001 0.6061919699999997 1.0000\n Hf Hf12 1.0 0.4999999999999998 0.025682840000000002 0.39380803 1.0000\n Hf Hf13 1.0 0.0 0.09777842000000003 0.75382137 1.0000\n Hf Hf14 1.0 0.0 0.9022215800000002 0.24617862999999993 1.0000\n Hf Hf15 1.0 0.4999999999999998 0.59777842 0.74617863 1.0000\n Hf Hf16 1.0 0.4999999999999998 0.40222158 0.25382137 1.0000\n Hf Hf17 1.0 0.0 0.15989805 0.52201561 1.0000\n Hf Hf18 1.0 0.0 0.8401019500000001 0.47798339 1.0000\n Hf Hf19 1.0 0.4999999999999998 0.6598980500000002 0.9779843899999997 1.0000\n Hf Hf20 1.0 0.4999999999999998 0.34010195 0.02201560999999999 1.0000\n Hf Hf21 1.0 0.0 0.58836445 0.57619941 1.0000\n Hf Hf22 1.0 0.0 0.4116355500000001 0.4238005899999998 1.0000\n Hf Hf23 1.0 0.4999999999999998 0.08836445 0.92380059 1.0000\n Hf Hf24 1.0 0.4999999999999998 0.9116355500000001 0.07619941 1.0000\n P P1 1.0 0.0 0.6879355 0.85035362 1.0000\n P P2 1.0 0.0 0.3120645 0.1496453799999999 1.0000\n P P3 1.0 0.4999999999999998 0.1879355 0.64964638 1.0000\n P P4 1.0 0.4999999999999998 0.8120645000000001 0.3503536199999998 1.0000\n P P5 1.0 0.0 0.44365608 0.71193739 1.0000\n P P6 1.0 0.0 0.55634392 0.28806261 1.0000\n P P7 1.0 0.4999999999999998 0.9436560800000001 0.78806261 1.0000\n P P8 1.0 0.4999999999999998 0.05634392 0.21193838999999992 1.0000\n P P9 1.0 0.0 0.24505615000000003 0.90867094 1.0000\n P P10 1.0 0.0 0.75494385 0.09132906 1.0000\n P P11 1.0 0.4999999999999998 0.74505615 0.59132906 1.0000\n P P12 1.0 0.4999999999999998 0.25494385 0.40867094 1.0000\n Cl Cl1 1.0 0.4134999999999998 0.7124089342100001 0.5388639641499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61ad2a91-8a84-48fc-9891-2ca4736a907e", "mp_id": "mp-1221529", "action_prompt": "Insert a Ce atom in the line between atoms at indices 10 and 6, and the inserted atom must be 1.97 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Zn2S8\n_chemical_formula_sum \"Mn2 Zn2 S8\"\n_cell_length_a 5.725862\n_cell_length_b 5.715813\n_cell_length_c 5.7419629\n_cell_angle_alpha 89.56709164\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.595893 0.095186 0.126815 1.0000\n S S2 1.0 0.095893 0.40481399999999995 0.8731850000000001 1.0000\n S S3 1.0 0.376503 0.624777 0.412315 1.0000\n S S4 1.0 0.876503 0.875223 0.587685 1.0000\n S S5 1.0 0.404107 0.904814 0.8731850000000001 1.0000\n S S6 1.0 0.904107 0.595186 0.126815 1.0000\n S S7 1.0 0.623497 0.3752229999999999 0.587685 1.0000\n S S8 1.0 0.123497 0.124777 0.412315 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Zn2S8Ce\n_chemical_formula_sum \"Mn2 Zn2 S8 Ce1\"\n_cell_length_a 5.725862\n_cell_length_b 5.715813\n_cell_length_c 5.7419629\n_cell_angle_alpha 89.56709164\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.595893 0.095186 0.126815 1.0000\n S S2 1.0 0.095893 0.40481399999999995 0.8731850000000001 1.0000\n S S3 1.0 0.376503 0.624777 0.412315 1.0000\n S S4 1.0 0.876503 0.875223 0.587685 1.0000\n S S5 1.0 0.404107 0.904814 0.8731850000000001 1.0000\n S S6 1.0 0.904107 0.595186 0.126815 1.0000\n S S7 1.0 0.623497 0.3752229999999999 0.587685 1.0000\n S S8 1.0 0.123497 0.124777 0.412315 1.0000\n Ce Ce1 1.0 0.4068832619999999 0.594081858 0.43388551000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2e1fff5-894e-4771-940d-95e053076a5c", "mp_id": "mp-31273", "action_prompt": "Insert a Ds atom in the line between atoms at indices 20 and 11, and the inserted atom must be 2.50 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Cu4S16\n_chemical_formula_sum \"La8 Cu4 S16\"\n_cell_length_a 7.57804436\n_cell_length_b 7.7499303\n_cell_length_c 10.90141497\n_cell_angle_alpha 75.46525323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.29710421 0.05971504999999999 0.13947484 1.0000\n La La2 1.0 0.79710421 0.9402849499999993 0.36052516 1.0000\n La La3 1.0 0.70289579 0.94028495 0.86052516 1.0000\n La La4 1.0 0.20289579 0.059715050000000006 0.63947484 1.0000\n La La5 1.0 0.62517453 0.52885368 0.67491621 1.0000\n La La6 1.0 0.12517453 0.47114632 0.82508379 1.0000\n La La7 1.0 0.37482547 0.4711463199999998 0.32508379 1.0000\n La La8 1.0 0.87482547 0.52885368 0.17491621 1.0000\n Cu Cu1 1.0 0.61350628 0.32296864 0.99539897 1.0000\n Cu Cu2 1.0 0.11350628 0.67703136 0.50460103 1.0000\n Cu Cu3 1.0 0.38649372 0.67703136 0.00460103 1.0000\n Cu Cu4 1.0 0.88649372 0.32296864000000003 0.49539897 1.0000\n S S1 1.0 0.9451527800000002 0.10989335000000001 0.025873919999999998 1.0000\n S S2 1.0 0.44515278 0.89010665 0.47412608 1.0000\n S S3 1.0 0.05484722 0.8901066499999993 0.97412608 1.0000\n S S4 1.0 0.55484722 0.10989334999999999 0.52587392 1.0000\n S S5 1.0 0.06887083 0.20863645999999983 0.37431456 1.0000\n S S6 1.0 0.56887083 0.79136354 0.12568544 1.0000\n S S7 1.0 0.93112917 0.79136354 0.62568544 1.0000\n S S8 1.0 0.43112917 0.20863646 0.87431456 1.0000\n S S9 1.0 0.60466927 0.24732077999999985 0.20680797999999997 1.0000\n S S10 1.0 0.10466927 0.75267922 0.29319202 1.0000\n S S11 1.0 0.39533073 0.75267922 0.79319202 1.0000\n S S12 1.0 0.8953307300000003 0.24732077999999982 0.70680798 1.0000\n S S13 1.0 0.78720419 0.55309781 0.9133836400000002 1.0000\n S S14 1.0 0.28720419 0.44690219 0.58661636 1.0000\n S S15 1.0 0.21279581 0.44690219 0.08661636 1.0000\n S S16 1.0 0.71279581 0.55309781 0.41338363999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Cu4S16Ds\n_chemical_formula_sum \"La8 Cu4 S16 Ds1\"\n_cell_length_a 7.57804436\n_cell_length_b 7.7499303\n_cell_length_c 10.90141497\n_cell_angle_alpha 75.46525323\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.29710421 0.05971504999999999 0.13947484 1.0000\n La La2 1.0 0.79710421 0.9402849499999993 0.36052516 1.0000\n La La3 1.0 0.70289579 0.94028495 0.86052516 1.0000\n La La4 1.0 0.20289579 0.059715050000000006 0.63947484 1.0000\n La La5 1.0 0.62517453 0.52885368 0.67491621 1.0000\n La La6 1.0 0.12517453 0.47114632 0.82508379 1.0000\n La La7 1.0 0.37482547 0.4711463199999998 0.32508379 1.0000\n La La8 1.0 0.87482547 0.52885368 0.17491621 1.0000\n Cu Cu1 1.0 0.61350628 0.32296864 0.99539897 1.0000\n Cu Cu2 1.0 0.11350628 0.67703136 0.50460103 1.0000\n Cu Cu3 1.0 0.38649372 0.67703136 0.00460103 1.0000\n Cu Cu4 1.0 0.88649372 0.32296864000000003 0.49539897 1.0000\n S S1 1.0 0.9451527800000002 0.10989335000000001 0.025873919999999998 1.0000\n S S2 1.0 0.44515278 0.89010665 0.47412608 1.0000\n S S3 1.0 0.05484722 0.8901066499999993 0.97412608 1.0000\n S S4 1.0 0.55484722 0.10989334999999999 0.52587392 1.0000\n S S5 1.0 0.06887083 0.20863645999999983 0.37431456 1.0000\n S S6 1.0 0.56887083 0.79136354 0.12568544 1.0000\n S S7 1.0 0.93112917 0.79136354 0.62568544 1.0000\n S S8 1.0 0.43112917 0.20863646 0.87431456 1.0000\n S S9 1.0 0.60466927 0.24732077999999985 0.20680797999999997 1.0000\n S S10 1.0 0.10466927 0.75267922 0.29319202 1.0000\n S S11 1.0 0.39533073 0.75267922 0.79319202 1.0000\n S S12 1.0 0.8953307300000003 0.24732077999999982 0.70680798 1.0000\n S S13 1.0 0.78720419 0.55309781 0.9133836400000002 1.0000\n S S14 1.0 0.28720419 0.44690219 0.58661636 1.0000\n S S15 1.0 0.21279581 0.44690219 0.08661636 1.0000\n S S16 1.0 0.71279581 0.55309781 0.41338363999999994 1.0000\n Ds Ds1 1.0 0.78250049795 0.29505457966 0.38890889468999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d38aed26-89ab-48ec-9f91-b85173a790fa", "mp_id": "mp-1221103", "action_prompt": "Insert a Sm atom in the line between atoms at indices 6 and 4, and the inserted atom must be 7.00 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaV2S4O4\n_chemical_formula_sum \"Na1 V2 S4 O4\"\n_cell_length_a 3.786281\n_cell_length_b 5.825814\n_cell_length_c 10.46489165\n_cell_angle_alpha 74.1597122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.4999999999999999 0.790873 0.124824 1.0000\n S S2 1.0 0.0 0.270993 0.130526 1.0000\n S S3 1.0 0.4999999999999999 0.20912700000000006 0.8751759999999998 1.0000\n S S4 1.0 0.0 0.729007 0.869474 1.0000\n O O1 1.0 0.4999999999999999 0.289671 0.717862 1.0000\n O O2 1.0 0.0 0.260093 0.70016 1.0000\n O O3 1.0 0.4999999999999999 0.710329 0.282138 1.0000\n O O4 1.0 0.0 0.7399070000000001 0.29984 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaV2S4O4Sm\n_chemical_formula_sum \"Na1 V2 S4 O4 Sm1\"\n_cell_length_a 3.786281\n_cell_length_b 5.825814\n_cell_length_c 10.46489165\n_cell_angle_alpha 74.1597122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n V V2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n S S1 1.0 0.4999999999999999 0.790873 0.124824 1.0000\n S S2 1.0 0.0 0.270993 0.130526 1.0000\n S S3 1.0 0.4999999999999999 0.20912700000000006 0.8751759999999998 1.0000\n S S4 1.0 0.0 0.729007 0.869474 1.0000\n O O1 1.0 0.4999999999999999 0.289671 0.717862 1.0000\n O O2 1.0 0.0 0.260093 0.70016 1.0000\n O O3 1.0 0.4999999999999999 0.710329 0.282138 1.0000\n O O4 1.0 0.0 0.7399070000000001 0.29984 1.0000\n Sm Sm1 1.0 0.0 0.36625991199999997 0.28422718399999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d0ceabd-b6ba-4739-9922-b08598defde0", "mp_id": "mp-23973", "action_prompt": "Insert a Ga atom in the line between atoms at indices 14 and 17, and the inserted atom must be 1.31 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Mn4P4H8O20\n_chemical_formula_sum \"K4 Mn4 P4 H8 O20\"\n_cell_length_a 7.57882163\n_cell_length_b 7.5755201\n_cell_length_c 9.82198348\n_cell_angle_alpha 70.94888752\n_cell_angle_beta 70.91164623\n_cell_angle_gamma 98.87216427999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.20525599999999997 0.705292 0.46462 1.0000\n K K2 1.0 0.705258 0.205309 0.464615 1.0000\n K K3 1.0 0.169863 0.16990299999999986 0.5357 1.0000\n K K4 1.0 0.6698619999999998 0.6699029999999997 0.535713 1.0000\n Mn Mn1 1.0 0.48174500000000015 0.9814499999999998 0.019069 1.0000\n Mn Mn2 1.0 0.0010830000000000603 0.000993000000000042 0.9807209999999998 1.0000\n Mn Mn3 1.0 0.981657 0.481423 0.019073 1.0000\n Mn Mn4 1.0 0.501018 0.500992 0.980643 1.0000\n P P1 1.0 0.31649800000000006 0.8165240000000001 0.782737 1.0000\n P P2 1.0 0.816477 0.316528 0.782726 1.0000\n P P3 1.0 0.09933499999999999 0.09930799999999997 0.2172 1.0000\n P P4 1.0 0.5992390000000004 0.599333 0.21721599999999996 1.0000\n H H1 1.0 0.679625 0.043251999999999985 0.201899 1.0000\n H H2 1.0 0.17960099999999998 0.543257 0.201891 1.0000\n H H3 1.0 0.24536500000000017 0.38178900000000004 0.798363 1.0000\n H H4 1.0 0.7453270000000006 0.881763 0.798384 1.0000\n H H5 1.0 0.543384 0.179709 0.20190099999999997 1.0000\n H H6 1.0 0.043365000000000035 0.679687 0.201882 1.0000\n H H7 1.0 0.881618 0.745236 0.798387 1.0000\n H H8 1.0 0.38164 0.245239 0.798379 1.0000\n O O1 1.0 0.545075 0.04507800000000001 0.214832 1.0000\n O O2 1.0 0.045036999999999966 0.5450729999999997 0.214813 1.0000\n O O3 1.0 0.7606829999999999 0.7607200000000001 0.784579 1.0000\n O O4 1.0 0.26069799999999993 0.2607300000000001 0.784571 1.0000\n O O5 1.0 0.2709389999999998 0.27117 0.18079 1.0000\n O O6 1.0 0.770951 0.771169 0.180693 1.0000\n O O7 1.0 0.9523080000000005 0.452433 0.818153 1.0000\n O O8 1.0 0.4523699999999999 0.9523859999999998 0.8181799999999999 1.0000\n O O9 1.0 0.9851570000000001 0.9852370000000001 0.395309 1.0000\n O O10 1.0 0.48517100000000024 0.485282 0.395336 1.0000\n O O11 1.0 0.38029900000000005 0.8803250000000001 0.604588 1.0000\n O O12 1.0 0.8802969999999999 0.38031499999999996 0.604581 1.0000\n O O13 1.0 0.17800100000000008 0.9605369999999999 0.136347 1.0000\n O O14 1.0 0.677718 0.4606539999999999 0.136256 1.0000\n O O15 1.0 0.09684300000000015 0.8136110000000001 0.8643809999999997 1.0000\n O O16 1.0 0.596831 0.31360899999999986 0.8643769999999998 1.0000\n O O17 1.0 0.46052 0.677579 0.136262 1.0000\n O O18 1.0 0.960548 0.17747 0.13624599999999998 1.0000\n O O19 1.0 0.31367399999999995 0.596854 0.864302 1.0000\n O O20 1.0 0.8136629999999999 0.09687299999999997 0.864284 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Mn4P4H8O20Ga\n_chemical_formula_sum \"K4 Mn4 P4 H8 O20 Ga1\"\n_cell_length_a 7.57882163\n_cell_length_b 7.5755201\n_cell_length_c 9.82198348\n_cell_angle_alpha 70.94888752\n_cell_angle_beta 70.91164623\n_cell_angle_gamma 98.87216427999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.20525599999999997 0.705292 0.46462 1.0000\n K K2 1.0 0.705258 0.205309 0.464615 1.0000\n K K3 1.0 0.169863 0.16990299999999986 0.5357 1.0000\n K K4 1.0 0.6698619999999998 0.6699029999999997 0.535713 1.0000\n Mn Mn1 1.0 0.48174500000000015 0.9814499999999998 0.019069 1.0000\n Mn Mn2 1.0 0.0010830000000000603 0.000993000000000042 0.9807209999999998 1.0000\n Mn Mn3 1.0 0.981657 0.481423 0.019073 1.0000\n Mn Mn4 1.0 0.501018 0.500992 0.980643 1.0000\n P P1 1.0 0.31649800000000006 0.8165240000000001 0.782737 1.0000\n P P2 1.0 0.816477 0.316528 0.782726 1.0000\n P P3 1.0 0.09933499999999999 0.09930799999999997 0.2172 1.0000\n P P4 1.0 0.5992390000000004 0.599333 0.21721599999999996 1.0000\n H H1 1.0 0.679625 0.043251999999999985 0.201899 1.0000\n H H2 1.0 0.17960099999999998 0.543257 0.201891 1.0000\n H H3 1.0 0.24536500000000017 0.38178900000000004 0.798363 1.0000\n H H4 1.0 0.7453270000000006 0.881763 0.798384 1.0000\n H H5 1.0 0.543384 0.179709 0.20190099999999997 1.0000\n H H6 1.0 0.043365000000000035 0.679687 0.201882 1.0000\n H H7 1.0 0.881618 0.745236 0.798387 1.0000\n H H8 1.0 0.38164 0.245239 0.798379 1.0000\n O O1 1.0 0.545075 0.04507800000000001 0.214832 1.0000\n O O2 1.0 0.045036999999999966 0.5450729999999997 0.214813 1.0000\n O O3 1.0 0.7606829999999999 0.7607200000000001 0.784579 1.0000\n O O4 1.0 0.26069799999999993 0.2607300000000001 0.784571 1.0000\n O O5 1.0 0.2709389999999998 0.27117 0.18079 1.0000\n O O6 1.0 0.770951 0.771169 0.180693 1.0000\n O O7 1.0 0.9523080000000005 0.452433 0.818153 1.0000\n O O8 1.0 0.4523699999999999 0.9523859999999998 0.8181799999999999 1.0000\n O O9 1.0 0.9851570000000001 0.9852370000000001 0.395309 1.0000\n O O10 1.0 0.48517100000000024 0.485282 0.395336 1.0000\n O O11 1.0 0.38029900000000005 0.8803250000000001 0.604588 1.0000\n O O12 1.0 0.8802969999999999 0.38031499999999996 0.604581 1.0000\n O O13 1.0 0.17800100000000008 0.9605369999999999 0.136347 1.0000\n O O14 1.0 0.677718 0.4606539999999999 0.136256 1.0000\n O O15 1.0 0.09684300000000015 0.8136110000000001 0.8643809999999997 1.0000\n O O16 1.0 0.596831 0.31360899999999986 0.8643769999999998 1.0000\n O O17 1.0 0.46052 0.677579 0.136262 1.0000\n O O18 1.0 0.960548 0.17747 0.13624599999999998 1.0000\n O O19 1.0 0.31367399999999995 0.596854 0.864302 1.0000\n O O20 1.0 0.8136629999999999 0.09687299999999997 0.864284 1.0000\n Ga Ga1 1.0 0.2035510000000001 0.443453886 0.6748914330000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3372ced5-c57c-428d-9a24-aaada0ca0071", "mp_id": "mp-1188654", "action_prompt": "Insert a Cl atom in the line between atoms at indices 11 and 17, and the inserted atom must be 1.45 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural W4N4Cl12\n_chemical_formula_sum \"W4 N4 Cl12\"\n_cell_length_a 8.12441992\n_cell_length_b 8.26346325\n_cell_length_c 9.19329053\n_cell_angle_alpha 97.92750325\n_cell_angle_beta 107.37182531999999\n_cell_angle_gamma 110.76745427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.008843009999999974 0.05609516999999999 0.2286998899999999 1.0000\n W W2 1.0 0.99115699 0.94390483 0.77130011 1.0000\n W W3 1.0 0.8799362100000001 0.6512328400000003 0.3807121499999999 1.0000\n W W4 1.0 0.12006378999999986 0.3487671599999999 0.6192878499999996 1.0000\n N N1 1.0 0.050730120000000004 0.21746626 0.39203334 1.0000\n N N2 1.0 0.94926988 0.7825337399999999 0.6079666599999997 1.0000\n N N3 1.0 0.94559062 0.83657142 0.30984985 1.0000\n N N4 1.0 0.05440938000000001 0.16342858000000002 0.69015015 1.0000\n Cl Cl1 1.0 0.3070008 0.06306193 0.29512244 1.0000\n Cl Cl2 1.0 0.6929992 0.9369380700000003 0.70487756 1.0000\n Cl Cl3 1.0 0.9382266999999999 0.7743394699999999 0.9511964399999999 1.0000\n Cl Cl4 1.0 0.06177330000000003 0.22566053000000008 0.04880356 1.0000\n Cl Cl5 1.0 0.68627383 0.95261984 0.10686035 1.0000\n Cl Cl6 1.0 0.31372617 0.047380160000000004 0.89313965 1.0000\n Cl Cl7 1.0 0.1844776499999999 0.64465831 0.4739111999999999 1.0000\n Cl Cl8 1.0 0.8155223500000001 0.35534169 0.5260888 1.0000\n Cl Cl9 1.0 0.78400196 0.42410433000000014 0.15975406999999991 1.0000\n Cl Cl10 1.0 0.21599803999999997 0.5758956700000002 0.8402459299999997 1.0000\n Cl Cl11 1.0 0.57478996 0.60315596 0.34544231999999986 1.0000\n Cl Cl12 1.0 0.42521004000000007 0.3968440400000002 0.65455768 1.0000\n", "output": "data_image0\n_chemical_formula_structural W4N4Cl13\n_chemical_formula_sum \"W4 N4 Cl13\"\n_cell_length_a 8.12441992\n_cell_length_b 8.26346325\n_cell_length_c 9.19329053\n_cell_angle_alpha 97.92750325\n_cell_angle_beta 107.37182531999999\n_cell_angle_gamma 110.76745427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.008843009999999974 0.05609516999999999 0.2286998899999999 1.0000\n W W2 1.0 0.99115699 0.94390483 0.77130011 1.0000\n W W3 1.0 0.8799362100000001 0.6512328400000003 0.3807121499999999 1.0000\n W W4 1.0 0.12006378999999986 0.3487671599999999 0.6192878499999996 1.0000\n N N1 1.0 0.050730120000000004 0.21746626 0.39203334 1.0000\n N N2 1.0 0.94926988 0.7825337399999999 0.6079666599999997 1.0000\n N N3 1.0 0.94559062 0.83657142 0.30984985 1.0000\n N N4 1.0 0.05440938000000001 0.16342858000000002 0.69015015 1.0000\n Cl Cl1 1.0 0.3070008 0.06306193 0.29512244 1.0000\n Cl Cl2 1.0 0.6929992 0.9369380700000003 0.70487756 1.0000\n Cl Cl3 1.0 0.9382266999999999 0.7743394699999999 0.9511964399999999 1.0000\n Cl Cl4 1.0 0.06177330000000003 0.22566053000000008 0.04880356 1.0000\n Cl Cl5 1.0 0.68627383 0.95261984 0.10686035 1.0000\n Cl Cl6 1.0 0.31372617 0.047380160000000004 0.89313965 1.0000\n Cl Cl7 1.0 0.1844776499999999 0.64465831 0.4739111999999999 1.0000\n Cl Cl8 1.0 0.8155223500000001 0.35534169 0.5260888 1.0000\n Cl Cl9 1.0 0.78400196 0.42410433000000014 0.15975406999999991 1.0000\n Cl Cl10 1.0 0.21599803999999997 0.5758956700000002 0.8402459299999997 1.0000\n Cl Cl11 1.0 0.57478996 0.60315596 0.34544231999999986 1.0000\n Cl Cl12 1.0 0.42521004000000007 0.3968440400000002 0.65455768 1.0000\n Cl Cl13 1.0 0.09369782117999999 0.29815920398000006 0.21263213058999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07f0eeed-26ae-49b4-bee8-a9b197121721", "mp_id": "mp-571242", "action_prompt": "Insert a Ge atom in the line between atoms at indices 5 and 24, and the inserted atom must be 4.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Co4Cl16\n_chemical_formula_sum \"Rb8 Co4 Cl16\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Co4Cl16Ge\n_chemical_formula_sum \"Rb8 Co4 Cl16 Ge1\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n Ge Ge1 1.0 0.5712674140000003 0.30482427599999995 0.462345884 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5aef55a-4fae-4386-9dfb-05fc0e1dcec0", "mp_id": "mp-505638", "action_prompt": "Insert a Am atom in the line between atoms at indices 10 and 26, and the inserted atom must be 1.72 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb12Cr4Se24\n_chemical_formula_sum \"Tb12 Cr4 Se24\"\n_cell_length_a 3.93849841\n_cell_length_b 13.95269839\n_cell_length_c 16.78435688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.31956501 0.14811550999999998 1.0000\n Tb Tb2 1.0 0.0 0.68043499 0.85188449 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.81956501 0.35188449 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.18043499 0.64811551 1.0000\n Tb Tb5 1.0 0.0 0.55116945 0.27783770999999996 1.0000\n Tb Tb6 1.0 0.0 0.44883055 0.72216229 1.0000\n Tb Tb7 1.0 0.49999999999999994 0.051169449999999984 0.22216229 1.0000\n Tb Tb8 1.0 0.49999999999999994 0.9488305499999999 0.77783771 1.0000\n Tb Tb9 1.0 0.0 0.7571504199999999 0.09683013 1.0000\n Tb Tb10 1.0 0.0 0.24284958 0.90316987 1.0000\n Tb Tb11 1.0 0.49999999999999994 0.25715042 0.40316987 1.0000\n Tb Tb12 1.0 0.49999999999999994 0.74284958 0.59683013 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.0 0.10284204 0.75426909 1.0000\n Se Se2 1.0 0.0 0.89715796 0.24573090999999997 1.0000\n Se Se3 1.0 0.49999999999999994 0.60284204 0.74573091 1.0000\n Se Se4 1.0 0.49999999999999994 0.39715796 0.25426909 1.0000\n Se Se5 1.0 0.0 0.12069909 0.10905566999999995 1.0000\n Se Se6 1.0 0.0 0.87930091 0.89094433 1.0000\n Se Se7 1.0 0.49999999999999994 0.62069909 0.39094433 1.0000\n Se Se8 1.0 0.49999999999999994 0.37930091 0.6090556699999997 1.0000\n Se Se9 1.0 0.0 0.19035631999999997 0.29020770999999984 1.0000\n Se Se10 1.0 0.0 0.8096436799999999 0.70979229 1.0000\n Se Se11 1.0 0.49999999999999994 0.69035632 0.20979229 1.0000\n Se Se12 1.0 0.49999999999999994 0.30964368 0.79020771 1.0000\n Se Se13 1.0 0.0 0.18073128 0.52061873 1.0000\n Se Se14 1.0 0.0 0.81926872 0.47938126999999997 1.0000\n Se Se15 1.0 0.49999999999999994 0.68073128 0.97938127 1.0000\n Se Se16 1.0 0.49999999999999994 0.31926872 0.02061873 1.0000\n Se Se17 1.0 0.0 0.41803518 0.42354292 1.0000\n Se Se18 1.0 0.0 0.5819648199999999 0.57645708 1.0000\n Se Se19 1.0 0.49999999999999994 0.91803518 0.07645708 1.0000\n Se Se20 1.0 0.49999999999999994 0.08196482 0.92354292 1.0000\n Se Se21 1.0 0.0 0.52278978 0.09792176 1.0000\n Se Se22 1.0 0.0 0.47721022 0.90207824 1.0000\n Se Se23 1.0 0.49999999999999994 0.02278978 0.40207824 1.0000\n Se Se24 1.0 0.49999999999999994 0.9772102199999998 0.59792176 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb12Cr4Se24Am\n_chemical_formula_sum \"Tb12 Cr4 Se24 Am1\"\n_cell_length_a 3.93849841\n_cell_length_b 13.95269839\n_cell_length_c 16.78435688\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0 0.31956501 0.14811550999999998 1.0000\n Tb Tb2 1.0 0.0 0.68043499 0.85188449 1.0000\n Tb Tb3 1.0 0.49999999999999994 0.81956501 0.35188449 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.18043499 0.64811551 1.0000\n Tb Tb5 1.0 0.0 0.55116945 0.27783770999999996 1.0000\n Tb Tb6 1.0 0.0 0.44883055 0.72216229 1.0000\n Tb Tb7 1.0 0.49999999999999994 0.051169449999999984 0.22216229 1.0000\n Tb Tb8 1.0 0.49999999999999994 0.9488305499999999 0.77783771 1.0000\n Tb Tb9 1.0 0.0 0.7571504199999999 0.09683013 1.0000\n Tb Tb10 1.0 0.0 0.24284958 0.90316987 1.0000\n Tb Tb11 1.0 0.49999999999999994 0.25715042 0.40316987 1.0000\n Tb Tb12 1.0 0.49999999999999994 0.74284958 0.59683013 1.0000\n Cr Cr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cr Cr3 1.0 0.0 0.0 0.0 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Se Se1 1.0 0.0 0.10284204 0.75426909 1.0000\n Se Se2 1.0 0.0 0.89715796 0.24573090999999997 1.0000\n Se Se3 1.0 0.49999999999999994 0.60284204 0.74573091 1.0000\n Se Se4 1.0 0.49999999999999994 0.39715796 0.25426909 1.0000\n Se Se5 1.0 0.0 0.12069909 0.10905566999999995 1.0000\n Se Se6 1.0 0.0 0.87930091 0.89094433 1.0000\n Se Se7 1.0 0.49999999999999994 0.62069909 0.39094433 1.0000\n Se Se8 1.0 0.49999999999999994 0.37930091 0.6090556699999997 1.0000\n Se Se9 1.0 0.0 0.19035631999999997 0.29020770999999984 1.0000\n Se Se10 1.0 0.0 0.8096436799999999 0.70979229 1.0000\n Se Se11 1.0 0.49999999999999994 0.69035632 0.20979229 1.0000\n Se Se12 1.0 0.49999999999999994 0.30964368 0.79020771 1.0000\n Se Se13 1.0 0.0 0.18073128 0.52061873 1.0000\n Se Se14 1.0 0.0 0.81926872 0.47938126999999997 1.0000\n Se Se15 1.0 0.49999999999999994 0.68073128 0.97938127 1.0000\n Se Se16 1.0 0.49999999999999994 0.31926872 0.02061873 1.0000\n Se Se17 1.0 0.0 0.41803518 0.42354292 1.0000\n Se Se18 1.0 0.0 0.5819648199999999 0.57645708 1.0000\n Se Se19 1.0 0.49999999999999994 0.91803518 0.07645708 1.0000\n Se Se20 1.0 0.49999999999999994 0.08196482 0.92354292 1.0000\n Se Se21 1.0 0.0 0.52278978 0.09792176 1.0000\n Se Se22 1.0 0.0 0.47721022 0.90207824 1.0000\n Se Se23 1.0 0.49999999999999994 0.02278978 0.40207824 1.0000\n Se Se24 1.0 0.49999999999999994 0.9772102199999998 0.59792176 1.0000\n Am Am1 1.0 0.49999999999999994 0.36545189499999997 0.354825475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cdc5d3e-6d25-487a-9284-cff362e22790", "mp_id": "mp-1210133", "action_prompt": "Insert a Ge atom in the line between atoms at indices 36 and 25, and the inserted atom must be 0.37 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ga4P8O28\n_chemical_formula_sum \"Na4 Ga4 P8 O28\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ga4P8O28Ge\n_chemical_formula_sum \"Na4 Ga4 P8 O28 Ge1\"\n_cell_length_a 7.923065\n_cell_length_b 7.374088\n_cell_length_c 9.57433286\n_cell_angle_alpha 67.84418012\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.525008 0.7103940000000001 0.297148 1.0000\n Na Na2 1.0 0.474992 0.28960600000000003 0.702852 1.0000\n Na Na3 1.0 0.025008 0.289606 0.202852 1.0000\n Na Na4 1.0 0.974992 0.7103940000000001 0.7971479999999997 1.0000\n Ga Ga1 1.0 0.993199 0.7419280000000004 0.24914899999999998 1.0000\n Ga Ga2 1.0 0.006801 0.2580720000000002 0.7508509999999998 1.0000\n Ga Ga3 1.0 0.49319900000000017 0.2580720000000002 0.250851 1.0000\n Ga Ga4 1.0 0.506801 0.7419280000000001 0.749149 1.0000\n P P1 1.0 0.289526 0.6719660000000003 0.04634099999999999 1.0000\n P P2 1.0 0.710474 0.328034 0.953659 1.0000\n P P3 1.0 0.7895260000000003 0.32803400000000005 0.453659 1.0000\n P P4 1.0 0.210474 0.671966 0.546341 1.0000\n P P5 1.0 0.7456980000000003 0.925917 0.455526 1.0000\n P P6 1.0 0.254302 0.07408300000000004 0.544474 1.0000\n P P7 1.0 0.245698 0.074083 0.044474 1.0000\n P P8 1.0 0.754302 0.925917 0.9555259999999999 1.0000\n O O1 1.0 0.347821 0.8765910000000003 0.059933 1.0000\n O O2 1.0 0.652179 0.12340900000000003 0.940067 1.0000\n O O3 1.0 0.847821 0.12340900000000006 0.44006699999999993 1.0000\n O O4 1.0 0.152179 0.876591 0.559933 1.0000\n O O5 1.0 0.915831 0.46980800000000017 0.34870899999999994 1.0000\n O O6 1.0 0.084169 0.530192 0.651291 1.0000\n O O7 1.0 0.415831 0.530192 0.151291 1.0000\n O O8 1.0 0.5841690000000004 0.46980800000000006 0.848709 1.0000\n O O9 1.0 0.605637 0.364155 0.396891 1.0000\n O O10 1.0 0.394363 0.6358450000000003 0.603109 1.0000\n O O11 1.0 0.105637 0.6358450000000003 0.103109 1.0000\n O O12 1.0 0.894363 0.364155 0.896891 1.0000\n O O13 1.0 0.86654 0.815426 0.39418 1.0000\n O O14 1.0 0.13346 0.18457400000000007 0.60582 1.0000\n O O15 1.0 0.36654000000000014 0.18457400000000004 0.10582 1.0000\n O O16 1.0 0.63346 0.8154259999999999 0.89418 1.0000\n O O17 1.0 0.786932 0.8089390000000003 0.122694 1.0000\n O O18 1.0 0.213068 0.19106099999999998 0.877306 1.0000\n O O19 1.0 0.286932 0.19106100000000006 0.37730599999999986 1.0000\n O O20 1.0 0.713068 0.8089390000000005 0.622694 1.0000\n O O21 1.0 0.583565 0.989147 0.360988 1.0000\n O O22 1.0 0.416435 0.010853000000000028 0.639012 1.0000\n O O23 1.0 0.083565 0.010853000000000012 0.13901199999999997 1.0000\n O O24 1.0 0.916435 0.989147 0.860988 1.0000\n O O25 1.0 0.70273 0.30685 0.118737 1.0000\n O O26 1.0 0.29727 0.6931500000000007 0.8812629999999999 1.0000\n O O27 1.0 0.20273 0.69315 0.381263 1.0000\n O O28 1.0 0.79727 0.30684999999999996 0.618737 1.0000\n Ge Ge1 1.0 0.561049962 0.9471040620000001 0.38980039899999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f0586de-9733-4412-b6df-dc9faa8053a9", "mp_id": "mp-2217302", "action_prompt": "Insert a Eu atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.79 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2MgNi2O6\n_chemical_formula_sum \"Ba2 Mg1 Ni2 O6\"\n_cell_length_a 5.769695\n_cell_length_b 5.76969214\n_cell_length_c 5.579483\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99997936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666665 0.333332 0.25 1.0000\n Ba Ba2 1.0 0.33333499999999994 0.6666679999999999 0.75 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49549 1.0000\n Ni Ni2 1.0 0.0 0.0 0.00451 1.0000\n O O1 1.0 0.8487799999999999 0.697559 0.75 1.0000\n O O2 1.0 0.15160899999999994 0.8483899999999999 0.25 1.0000\n O O3 1.0 0.6967809999999999 0.8483899999999999 0.25 1.0000\n O O4 1.0 0.302442 0.15122099999999997 0.75 1.0000\n O O5 1.0 0.15160899999999997 0.30321799999999993 0.25 1.0000\n O O6 1.0 0.8487799999999998 0.15122099999999997 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2MgNi2O6Eu\n_chemical_formula_sum \"Ba2 Mg1 Ni2 O6 Eu1\"\n_cell_length_a 5.769695\n_cell_length_b 5.76969214\n_cell_length_c 5.579483\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99997936\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666665 0.333332 0.25 1.0000\n Ba Ba2 1.0 0.33333499999999994 0.6666679999999999 0.75 1.0000\n Mg Mg1 1.0 0.666667 0.333333 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49549 1.0000\n Ni Ni2 1.0 0.0 0.0 0.00451 1.0000\n O O1 1.0 0.8487799999999999 0.697559 0.75 1.0000\n O O2 1.0 0.15160899999999994 0.8483899999999999 0.25 1.0000\n O O3 1.0 0.6967809999999999 0.8483899999999999 0.25 1.0000\n O O4 1.0 0.302442 0.15122099999999997 0.75 1.0000\n O O5 1.0 0.15160899999999997 0.30321799999999993 0.25 1.0000\n O O6 1.0 0.8487799999999998 0.15122099999999997 0.75 1.0000\n Eu Eu1 1.0 0.672599458 0.43479922899999995 0.6515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfd9d6bd-b365-41ab-b25f-06285b195f9e", "mp_id": "mp-2715515", "action_prompt": "Insert a W atom in the line between atoms at indices 47 and 53, and the inserted atom must be 13.74 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4In4P12O48\n_chemical_formula_sum \"Na12 Sc4 In4 P12 O48\"\n_cell_length_a 15.76486001\n_cell_length_b 9.08651758\n_cell_length_c 9.08837646\n_cell_angle_alpha 90.03804390000002\n_cell_angle_beta 125.0957745\n_cell_angle_gamma 89.99739623\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24372587999999992 0.7756674400000001 0.99493127 1.0000\n Na Na2 1.0 0.74343425 0.72214106 0.49741931 1.0000\n Na Na3 1.0 0.74388252 0.2773249 0.99681237 1.0000\n Na Na4 1.0 0.24234975 0.21912345 0.49561258 1.0000\n Na Na5 1.0 0.50158743 0.10889964 0.74931333 1.0000\n Na Na6 1.0 0.5017893 0.89171379 0.24555684 1.0000\n Na Na7 1.0 0.0026251700000000937 0.61093456 0.7498002900000003 1.0000\n Na Na8 1.0 0.0010789199999999893 0.38916287 0.24464319 1.0000\n Na Na9 1.0 0.81015164 0.9365774 0.21231959 1.0000\n Na Na10 1.0 0.8115889 0.06488210000000001 0.71451115 1.0000\n Na Na11 1.0 0.30658282 0.43554359 0.20673237 1.0000\n Na Na12 1.0 0.31046213 0.5609786 0.71645971 1.0000\n Sc Sc1 1.0 0.8980682700000001 0.7499247400000001 0.9430417 1.0000\n Sc Sc2 1.0 0.8978113600000001 0.24996396 0.44159933 1.0000\n Sc Sc3 1.0 0.10283607 0.24142057 0.05198798 1.0000\n Sc Sc4 1.0 0.39787895999999995 0.24952193 0.9433103 1.0000\n In In1 1.0 0.10214998 0.7586488 0.5496006400000001 1.0000\n In In2 1.0 0.60189356 0.25832125 0.54901958 1.0000\n In In3 1.0 0.39891685 0.74889856 0.44266069 1.0000\n In In4 1.0 0.60208893 0.74142672 0.04924443 1.0000\n P P1 1.0 0.99822959 0.9509262500000001 0.74276357 1.0000\n P P2 1.0 0.9998465 0.05135632 0.24608269 1.0000\n P P3 1.0 0.49740679 0.44565329000000004 0.74276089 1.0000\n P P4 1.0 0.49900129 0.55158835 0.24482236 1.0000\n P P5 1.0 0.35407652 0.8976567 0.75791594 1.0000\n P P6 1.0 0.6515606299999999 0.9004787000000001 0.74353877 1.0000\n P P7 1.0 0.65099081 0.10059876 0.24540126000000007 1.0000\n P P8 1.0 0.35519134999999996 0.1032381 0.2600507 1.0000\n P P9 1.0 0.8560091099999999 0.3970397000000001 0.75701214 1.0000\n P P10 1.0 0.14930142999999998 0.39826884 0.74418772 1.0000\n P P11 1.0 0.15059667999999993 0.59983646 0.24588654 1.0000\n P P12 1.0 0.85532928 0.6033296600000001 0.25922867 1.0000\n O O1 1.0 0.15766757 0.57022792 0.74671286 1.0000\n O O2 1.0 0.84889286 0.56755767 0.75352176 1.0000\n O O3 1.0 0.84855406 0.43309318 0.25380351 1.0000\n O O4 1.0 0.15800835 0.42905934 0.23791111 1.0000\n O O5 1.0 0.66127524 0.07180651 0.74478642 1.0000\n O O6 1.0 0.34553752 0.06747392 0.759743 1.0000\n O O7 1.0 0.34793677999999983 0.9327448700000001 0.24792193 1.0000\n O O8 1.0 0.66036268 0.92929533 0.24368897 1.0000\n O O9 1.0 0.42826472 0.5362144900000001 0.56765765 1.0000\n O O10 1.0 0.55920273 0.54380097 0.90964433 1.0000\n O O11 1.0 0.55988626 0.46168939000000003 0.41939726 1.0000\n O O12 1.0 0.43901839 0.45258384 0.07581199 1.0000\n O O13 1.0 0.9334964199999997 0.04270747 0.56776437 1.0000\n O O14 1.0 0.055786910000000085 0.05499669 0.90652908 1.0000\n O O15 1.0 0.06654032 0.96163497 0.41988219 1.0000\n O O16 1.0 0.93553915 0.95049673 0.07907507 1.0000\n O O17 1.0 0.26367463 0.81864489 0.74766736 1.0000\n O O18 1.0 0.74522491 0.83397697 0.75313032 1.0000\n O O19 1.0 0.74292635 0.16797857 0.25033028 1.0000\n O O20 1.0 0.26009623 0.17385559000000006 0.24147716 1.0000\n O O21 1.0 0.76502775 0.32243584 0.74946104 1.0000\n O O22 1.0 0.24315994 0.33466331 0.75160176 1.0000\n O O23 1.0 0.24038734000000003 0.66775 0.2441376 1.0000\n O O24 1.0 0.7628916099999997 0.6770349 0.24747064 1.0000\n O O25 1.0 0.35807428 0.85914935 0.59680163 1.0000\n O O26 1.0 0.65429899 0.8661804800000003 0.9136251 1.0000\n O O27 1.0 0.65760365 0.13313383 0.41991173 1.0000\n O O28 1.0 0.36439386 0.15773329 0.10824422 1.0000\n O O29 1.0 0.85868722 0.34710705 0.59651166 1.0000\n O O30 1.0 0.15265801 0.35782353 0.91356543 1.0000\n O O31 1.0 0.15959709 0.6308805200000001 0.42273331 1.0000\n O O32 1.0 0.86168544 0.6544024800000002 0.10331198 1.0000\n O O33 1.0 0.4540634399999999 0.84447672 0.9362084000000003 1.0000\n O O34 1.0 0.55080937 0.84593322 0.56896957 1.0000\n O O35 1.0 0.54719662 0.1556464 0.07740424 1.0000\n O O36 1.0 0.45325401 0.15309706 0.44348282 1.0000\n O O37 1.0 0.9578284 0.34568046 0.93317256 1.0000\n O O38 1.0 0.046837000000000004 0.3438890500000001 0.57194382 1.0000\n O O39 1.0 0.04638259999999998 0.6576245200000002 0.08080176 1.0000\n O O40 1.0 0.95408923 0.65548611 0.44060248 1.0000\n O O41 1.0 0.07730781 0.84593256 0.74750056 1.0000\n O O42 1.0 0.91994786 0.8526483700000002 0.75256549 1.0000\n O O43 1.0 0.91925203 0.14838967 0.25093664 1.0000\n O O44 1.0 0.07297107 0.15838964 0.23592094 1.0000\n O O45 1.0 0.57556715 0.3411187 0.74397714 1.0000\n O O46 1.0 0.41970467 0.34610388 0.75260093 1.0000\n O O47 1.0 0.41422309 0.6470343700000001 0.23977881 1.0000\n O O48 1.0 0.57576578 0.65936836 0.24607321000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4In4P12O48W\n_chemical_formula_sum \"Na12 Sc4 In4 P12 O48 W1\"\n_cell_length_a 15.76486001\n_cell_length_b 9.08651758\n_cell_length_c 9.08837646\n_cell_angle_alpha 90.03804390000002\n_cell_angle_beta 125.0957745\n_cell_angle_gamma 89.99739623\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24372587999999992 0.7756674400000001 0.99493127 1.0000\n Na Na2 1.0 0.74343425 0.72214106 0.49741931 1.0000\n Na Na3 1.0 0.74388252 0.2773249 0.99681237 1.0000\n Na Na4 1.0 0.24234975 0.21912345 0.49561258 1.0000\n Na Na5 1.0 0.50158743 0.10889964 0.74931333 1.0000\n Na Na6 1.0 0.5017893 0.89171379 0.24555684 1.0000\n Na Na7 1.0 0.0026251700000000937 0.61093456 0.7498002900000003 1.0000\n Na Na8 1.0 0.0010789199999999893 0.38916287 0.24464319 1.0000\n Na Na9 1.0 0.81015164 0.9365774 0.21231959 1.0000\n Na Na10 1.0 0.8115889 0.06488210000000001 0.71451115 1.0000\n Na Na11 1.0 0.30658282 0.43554359 0.20673237 1.0000\n Na Na12 1.0 0.31046213 0.5609786 0.71645971 1.0000\n Sc Sc1 1.0 0.8980682700000001 0.7499247400000001 0.9430417 1.0000\n Sc Sc2 1.0 0.8978113600000001 0.24996396 0.44159933 1.0000\n Sc Sc3 1.0 0.10283607 0.24142057 0.05198798 1.0000\n Sc Sc4 1.0 0.39787895999999995 0.24952193 0.9433103 1.0000\n In In1 1.0 0.10214998 0.7586488 0.5496006400000001 1.0000\n In In2 1.0 0.60189356 0.25832125 0.54901958 1.0000\n In In3 1.0 0.39891685 0.74889856 0.44266069 1.0000\n In In4 1.0 0.60208893 0.74142672 0.04924443 1.0000\n P P1 1.0 0.99822959 0.9509262500000001 0.74276357 1.0000\n P P2 1.0 0.9998465 0.05135632 0.24608269 1.0000\n P P3 1.0 0.49740679 0.44565329000000004 0.74276089 1.0000\n P P4 1.0 0.49900129 0.55158835 0.24482236 1.0000\n P P5 1.0 0.35407652 0.8976567 0.75791594 1.0000\n P P6 1.0 0.6515606299999999 0.9004787000000001 0.74353877 1.0000\n P P7 1.0 0.65099081 0.10059876 0.24540126000000007 1.0000\n P P8 1.0 0.35519134999999996 0.1032381 0.2600507 1.0000\n P P9 1.0 0.8560091099999999 0.3970397000000001 0.75701214 1.0000\n P P10 1.0 0.14930142999999998 0.39826884 0.74418772 1.0000\n P P11 1.0 0.15059667999999993 0.59983646 0.24588654 1.0000\n P P12 1.0 0.85532928 0.6033296600000001 0.25922867 1.0000\n O O1 1.0 0.15766757 0.57022792 0.74671286 1.0000\n O O2 1.0 0.84889286 0.56755767 0.75352176 1.0000\n O O3 1.0 0.84855406 0.43309318 0.25380351 1.0000\n O O4 1.0 0.15800835 0.42905934 0.23791111 1.0000\n O O5 1.0 0.66127524 0.07180651 0.74478642 1.0000\n O O6 1.0 0.34553752 0.06747392 0.759743 1.0000\n O O7 1.0 0.34793677999999983 0.9327448700000001 0.24792193 1.0000\n O O8 1.0 0.66036268 0.92929533 0.24368897 1.0000\n O O9 1.0 0.42826472 0.5362144900000001 0.56765765 1.0000\n O O10 1.0 0.55920273 0.54380097 0.90964433 1.0000\n O O11 1.0 0.55988626 0.46168939000000003 0.41939726 1.0000\n O O12 1.0 0.43901839 0.45258384 0.07581199 1.0000\n O O13 1.0 0.9334964199999997 0.04270747 0.56776437 1.0000\n O O14 1.0 0.055786910000000085 0.05499669 0.90652908 1.0000\n O O15 1.0 0.06654032 0.96163497 0.41988219 1.0000\n O O16 1.0 0.93553915 0.95049673 0.07907507 1.0000\n O O17 1.0 0.26367463 0.81864489 0.74766736 1.0000\n O O18 1.0 0.74522491 0.83397697 0.75313032 1.0000\n O O19 1.0 0.74292635 0.16797857 0.25033028 1.0000\n O O20 1.0 0.26009623 0.17385559000000006 0.24147716 1.0000\n O O21 1.0 0.76502775 0.32243584 0.74946104 1.0000\n O O22 1.0 0.24315994 0.33466331 0.75160176 1.0000\n O O23 1.0 0.24038734000000003 0.66775 0.2441376 1.0000\n O O24 1.0 0.7628916099999997 0.6770349 0.24747064 1.0000\n O O25 1.0 0.35807428 0.85914935 0.59680163 1.0000\n O O26 1.0 0.65429899 0.8661804800000003 0.9136251 1.0000\n O O27 1.0 0.65760365 0.13313383 0.41991173 1.0000\n O O28 1.0 0.36439386 0.15773329 0.10824422 1.0000\n O O29 1.0 0.85868722 0.34710705 0.59651166 1.0000\n O O30 1.0 0.15265801 0.35782353 0.91356543 1.0000\n O O31 1.0 0.15959709 0.6308805200000001 0.42273331 1.0000\n O O32 1.0 0.86168544 0.6544024800000002 0.10331198 1.0000\n O O33 1.0 0.4540634399999999 0.84447672 0.9362084000000003 1.0000\n O O34 1.0 0.55080937 0.84593322 0.56896957 1.0000\n O O35 1.0 0.54719662 0.1556464 0.07740424 1.0000\n O O36 1.0 0.45325401 0.15309706 0.44348282 1.0000\n O O37 1.0 0.9578284 0.34568046 0.93317256 1.0000\n O O38 1.0 0.046837000000000004 0.3438890500000001 0.57194382 1.0000\n O O39 1.0 0.04638259999999998 0.6576245200000002 0.08080176 1.0000\n O O40 1.0 0.95408923 0.65548611 0.44060248 1.0000\n O O41 1.0 0.07730781 0.84593256 0.74750056 1.0000\n O O42 1.0 0.91994786 0.8526483700000002 0.75256549 1.0000\n O O43 1.0 0.91925203 0.14838967 0.25093664 1.0000\n O O44 1.0 0.07297107 0.15838964 0.23592094 1.0000\n O O45 1.0 0.57556715 0.3411187 0.74397714 1.0000\n O O46 1.0 0.41970467 0.34610388 0.75260093 1.0000\n O O47 1.0 0.41422309 0.6470343700000001 0.23977881 1.0000\n O O48 1.0 0.57576578 0.65936836 0.24607321000000004 1.0000\n W W1 1.0 0.35047871755 0.4301174901 0.64736012305 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c829d9f-cffc-4b13-be22-5f3cec0868a9", "mp_id": "mp-1102140", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 6, and the inserted atom must be 1.14 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si4Ir4\n_chemical_formula_sum \"Nd4 Si4 Ir4\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si4Ir4P\n_chemical_formula_sum \"Nd4 Si4 Ir4 P1\"\n_cell_length_a 6.33666694\n_cell_length_b 6.33666694\n_cell_length_c 6.33666694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.37610598999999995 0.87610599 0.62389401 1.0000\n Nd Nd2 1.0 0.87610599 0.62389401 0.37610598999999995 1.0000\n Nd Nd3 1.0 0.62389401 0.37610598999999995 0.87610599 1.0000\n Nd Nd4 1.0 0.12389400999999998 0.12389400999999998 0.12389400999999998 1.0000\n Si Si1 1.0 0.66250219 0.16250219 0.33749781 1.0000\n Si Si2 1.0 0.16250219 0.33749781 0.66250219 1.0000\n Si Si3 1.0 0.33749781 0.66250219 0.16250219 1.0000\n Si Si4 1.0 0.8374978099999999 0.8374978099999999 0.8374978099999999 1.0000\n Ir Ir1 1.0 0.06820529 0.56820529 0.93179471 1.0000\n Ir Ir2 1.0 0.56820529 0.93179471 0.06820529 1.0000\n Ir Ir3 1.0 0.93179471 0.06820529 0.56820529 1.0000\n Ir Ir4 1.0 0.43179470999999997 0.43179470999999997 0.43179470999999997 1.0000\n P P1 1.0 0.5682509198 0.30750218999999995 0.2867490802 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf10047a-f5b1-408e-bd7f-6927beb654b9", "mp_id": "mp-1194264", "action_prompt": "Insert a Co atom in the line between atoms at indices 12 and 23, and the inserted atom must be 0.58 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Al16Ni7\n_chemical_formula_sum \"Sc6 Al16 Ni7\"\n_cell_length_a 8.53691573\n_cell_length_b 8.53691573\n_cell_length_c 8.53691573\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.695859 0.695859 0.30414100000000005 1.0000\n Sc Sc2 1.0 0.30414099999999994 0.695859 0.30414100000000005 1.0000\n Sc Sc3 1.0 0.6958589999999999 0.30414099999999994 0.30414100000000005 1.0000\n Sc Sc4 1.0 0.30414100000000005 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc5 1.0 0.6958589999999999 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc6 1.0 0.3041410000000003 0.6958589999999996 0.6958590000000002 1.0000\n Al Al1 1.0 0.8805950000000001 0.8805949999999997 0.35821600000000003 1.0000\n Al Al2 1.0 0.8805949999999999 0.35821600000000003 0.880595 1.0000\n Al Al3 1.0 0.358216 0.880595 0.880595 1.0000\n Al Al4 1.0 0.8805949999999999 0.880595 0.880595 1.0000\n Al Al5 1.0 0.11940500000000003 0.11940499999999997 0.641784 1.0000\n Al Al6 1.0 0.11940500000000012 0.6417839999999997 0.11940500000000004 1.0000\n Al Al7 1.0 0.641784 0.11940499999999997 0.11940500000000004 1.0000\n Al Al8 1.0 0.11940500000000003 0.11940499999999997 0.11940500000000004 1.0000\n Al Al9 1.0 0.6663610000000001 0.6663609999999996 0.0009170000000000002 1.0000\n Al Al10 1.0 0.666361 0.0009170000000000073 0.666361 1.0000\n Al Al11 1.0 0.0009170000000001025 0.6663609999999999 0.666361 1.0000\n Al Al12 1.0 0.6663610000000003 0.6663609999999999 0.666361 1.0000\n Al Al13 1.0 0.3336389999999999 0.33363899999999985 0.9990830000000004 1.0000\n Al Al14 1.0 0.33363900000000035 0.9990829999999994 0.333639 1.0000\n Al Al15 1.0 0.999083 0.33363899999999985 0.333639 1.0000\n Al Al16 1.0 0.33363900000000013 0.33363899999999985 0.333639 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.5 1.0000\n Ni Ni3 1.0 0.4999999999999998 0.0 0.5 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.5 1.0000\n Ni Ni5 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni6 1.0 5.2019865709751196e-17 0.4999999999999998 0.0 1.0000\n Ni Ni7 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Al16Ni7Co\n_chemical_formula_sum \"Sc6 Al16 Ni7 Co1\"\n_cell_length_a 8.53691573\n_cell_length_b 8.53691573\n_cell_length_c 8.53691573\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.695859 0.695859 0.30414100000000005 1.0000\n Sc Sc2 1.0 0.30414099999999994 0.695859 0.30414100000000005 1.0000\n Sc Sc3 1.0 0.6958589999999999 0.30414099999999994 0.30414100000000005 1.0000\n Sc Sc4 1.0 0.30414100000000005 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc5 1.0 0.6958589999999999 0.3041409999999998 0.6958590000000002 1.0000\n Sc Sc6 1.0 0.3041410000000003 0.6958589999999996 0.6958590000000002 1.0000\n Al Al1 1.0 0.8805950000000001 0.8805949999999997 0.35821600000000003 1.0000\n Al Al2 1.0 0.8805949999999999 0.35821600000000003 0.880595 1.0000\n Al Al3 1.0 0.358216 0.880595 0.880595 1.0000\n Al Al4 1.0 0.8805949999999999 0.880595 0.880595 1.0000\n Al Al5 1.0 0.11940500000000003 0.11940499999999997 0.641784 1.0000\n Al Al6 1.0 0.11940500000000012 0.6417839999999997 0.11940500000000004 1.0000\n Al Al7 1.0 0.641784 0.11940499999999997 0.11940500000000004 1.0000\n Al Al8 1.0 0.11940500000000003 0.11940499999999997 0.11940500000000004 1.0000\n Al Al9 1.0 0.6663610000000001 0.6663609999999996 0.0009170000000000002 1.0000\n Al Al10 1.0 0.666361 0.0009170000000000073 0.666361 1.0000\n Al Al11 1.0 0.0009170000000001025 0.6663609999999999 0.666361 1.0000\n Al Al12 1.0 0.6663610000000003 0.6663609999999999 0.666361 1.0000\n Al Al13 1.0 0.3336389999999999 0.33363899999999985 0.9990830000000004 1.0000\n Al Al14 1.0 0.33363900000000035 0.9990829999999994 0.333639 1.0000\n Al Al15 1.0 0.999083 0.33363899999999985 0.333639 1.0000\n Al Al16 1.0 0.33363900000000013 0.33363899999999985 0.333639 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.5 1.0000\n Ni Ni3 1.0 0.4999999999999998 0.0 0.5 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.5 1.0000\n Ni Ni5 1.0 0.5000000000000002 0.4999999999999998 0.0 1.0000\n Ni Ni6 1.0 5.2019865709751196e-17 0.4999999999999998 0.0 1.0000\n Ni Ni7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.569262408 0.10591223499999998 0.16241223500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53b6ad52-b3bd-4f7a-80b9-dea0cff23fee", "mp_id": "mp-2226919", "action_prompt": "Insert a Tb atom in the line between atoms at indices 13 and 2, and the inserted atom must be 2.18 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe2Mo2Cl2O8\n_chemical_formula_sum \"Mg1 Fe2 Mo2 Cl2 O8\"\n_cell_length_a 5.33320689\n_cell_length_b 7.18641312\n_cell_length_c 7.20677149\n_cell_angle_alpha 92.84107388\n_cell_angle_beta 89.34579586\n_cell_angle_gamma 89.2235641\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8975689999999997 0.467756 0.4677419999999998 1.0000\n Fe Fe1 1.0 0.24698999999999996 0.234628 0.234259 1.0000\n Fe Fe2 1.0 0.7405909999999999 0.762429 0.763061 1.0000\n Mo Mo1 1.0 0.0064859999999999935 0.242986 0.761507 1.0000\n Mo Mo2 1.0 0.006111 0.76169 0.24300699999999995 1.0000\n Cl Cl1 1.0 0.7006539999999998 0.253214 0.253395 1.0000\n Cl Cl2 1.0 0.301941 0.730049 0.730368 1.0000\n O O1 1.0 0.21308599999999997 0.953876 0.252204 1.0000\n O O2 1.0 0.158957 0.53303 0.257562 1.0000\n O O3 1.0 0.159181 0.257264 0.534141 1.0000\n O O4 1.0 0.21317299999999997 0.25216 0.9532069999999999 1.0000\n O O5 1.0 0.8071049999999999 0.742629 0.45095 1.0000\n O O6 1.0 0.817274 0.042974 0.763039 1.0000\n O O7 1.0 0.8163839999999999 0.763502 0.043555 1.0000\n O O8 1.0 0.807354 0.451813 0.742004 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe2Mo2Cl2O8Tb\n_chemical_formula_sum \"Mg1 Fe2 Mo2 Cl2 O8 Tb1\"\n_cell_length_a 5.33320689\n_cell_length_b 7.18641312\n_cell_length_c 7.20677149\n_cell_angle_alpha 92.84107388\n_cell_angle_beta 89.34579586\n_cell_angle_gamma 89.2235641\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8975689999999997 0.467756 0.4677419999999998 1.0000\n Fe Fe1 1.0 0.24698999999999996 0.234628 0.234259 1.0000\n Fe Fe2 1.0 0.7405909999999999 0.762429 0.763061 1.0000\n Mo Mo1 1.0 0.0064859999999999935 0.242986 0.761507 1.0000\n Mo Mo2 1.0 0.006111 0.76169 0.24300699999999995 1.0000\n Cl Cl1 1.0 0.7006539999999998 0.253214 0.253395 1.0000\n Cl Cl2 1.0 0.301941 0.730049 0.730368 1.0000\n O O1 1.0 0.21308599999999997 0.953876 0.252204 1.0000\n O O2 1.0 0.158957 0.53303 0.257562 1.0000\n O O3 1.0 0.159181 0.257264 0.534141 1.0000\n O O4 1.0 0.21317299999999997 0.25216 0.9532069999999999 1.0000\n O O5 1.0 0.8071049999999999 0.742629 0.45095 1.0000\n O O6 1.0 0.817274 0.042974 0.763039 1.0000\n O O7 1.0 0.8163839999999999 0.763502 0.043555 1.0000\n O O8 1.0 0.807354 0.451813 0.742004 1.0000\n Tb Tb1 1.0 0.7845509399999998 0.7630513399999999 0.34574752 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef6dc24d-6154-4879-98c9-ef38ae169da8", "mp_id": "mp-2240560", "action_prompt": "Insert a Ar atom in the line between atoms at indices 8 and 6, and the inserted atom must be 2.14 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiCo2O6\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiCo2O6Ar\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6 Ar1\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n Ar Ar1 1.0 0.69480523054 0.11797503863999999 0.8025329896199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d26df6e1-8f40-41d9-a188-c15ccc4362d7", "mp_id": "mp-770718", "action_prompt": "Insert a Rh atom in the line between atoms at indices 9 and 35, and the inserted atom must be 1.27 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4I8O24\n_chemical_formula_sum \"Mg4 I8 O24\"\n_cell_length_a 5.390324\n_cell_length_b 5.70446\n_cell_length_c 17.26379\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71306 0.168046 0.094675 1.0000\n Mg Mg2 1.0 0.21306 0.331954 0.905325 1.0000\n Mg Mg3 1.0 0.28694 0.668046 0.405325 1.0000\n Mg Mg4 1.0 0.78694 0.831954 0.594675 1.0000\n I I1 1.0 0.968309 0.136911 0.424723 1.0000\n I I2 1.0 0.25340000000000007 0.22075799999999998 0.206502 1.0000\n I I3 1.0 0.7534 0.279242 0.793498 1.0000\n I I4 1.0 0.4683090000000001 0.36308899999999994 0.575277 1.0000\n I I5 1.0 0.031691 0.636911 0.075277 1.0000\n I I6 1.0 0.7466000000000003 0.7207579999999999 0.293498 1.0000\n I I7 1.0 0.2466 0.779242 0.706502 1.0000\n I I8 1.0 0.531691 0.863089 0.924723 1.0000\n O O1 1.0 0.110075 0.995749 0.336528 1.0000\n O O2 1.0 0.0305 0.023339 0.157495 1.0000\n O O3 1.0 0.52546 0.026234 0.201442 1.0000\n O O4 1.0 0.43372 0.117423 0.983582 1.0000\n O O5 1.0 0.8804490000000001 0.121122 0.879157 1.0000\n O O6 1.0 0.735476 0.170185 0.54685 1.0000\n O O7 1.0 0.23547600000000005 0.329815 0.45315 1.0000\n O O8 1.0 0.3804490000000001 0.378878 0.12084300000000002 1.0000\n O O9 1.0 0.9337200000000001 0.382577 0.016418 1.0000\n O O10 1.0 0.025460000000000007 0.473766 0.798558 1.0000\n O O11 1.0 0.5305 0.476661 0.842505 1.0000\n O O12 1.0 0.610075 0.504251 0.663472 1.0000\n O O13 1.0 0.889925 0.495749 0.163472 1.0000\n O O14 1.0 0.9695000000000001 0.523339 0.342505 1.0000\n O O15 1.0 0.4745400000000001 0.526234 0.298558 1.0000\n O O16 1.0 0.56628 0.617423 0.516418 1.0000\n O O17 1.0 0.11955100000000002 0.621122 0.620843 1.0000\n O O18 1.0 0.264524 0.670185 0.9531500000000002 1.0000\n O O19 1.0 0.764524 0.8298149999999999 0.04685 1.0000\n O O20 1.0 0.619551 0.878878 0.379157 1.0000\n O O21 1.0 0.06628 0.8825770000000001 0.483582 1.0000\n O O22 1.0 0.9745400000000002 0.9737659999999999 0.701442 1.0000\n O O23 1.0 0.46950000000000003 0.976661 0.657495 1.0000\n O O24 1.0 0.389925 0.004251 0.836528 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4I8O24Rh\n_chemical_formula_sum \"Mg4 I8 O24 Rh1\"\n_cell_length_a 5.390324\n_cell_length_b 5.70446\n_cell_length_c 17.26379\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71306 0.168046 0.094675 1.0000\n Mg Mg2 1.0 0.21306 0.331954 0.905325 1.0000\n Mg Mg3 1.0 0.28694 0.668046 0.405325 1.0000\n Mg Mg4 1.0 0.78694 0.831954 0.594675 1.0000\n I I1 1.0 0.968309 0.136911 0.424723 1.0000\n I I2 1.0 0.25340000000000007 0.22075799999999998 0.206502 1.0000\n I I3 1.0 0.7534 0.279242 0.793498 1.0000\n I I4 1.0 0.4683090000000001 0.36308899999999994 0.575277 1.0000\n I I5 1.0 0.031691 0.636911 0.075277 1.0000\n I I6 1.0 0.7466000000000003 0.7207579999999999 0.293498 1.0000\n I I7 1.0 0.2466 0.779242 0.706502 1.0000\n I I8 1.0 0.531691 0.863089 0.924723 1.0000\n O O1 1.0 0.110075 0.995749 0.336528 1.0000\n O O2 1.0 0.0305 0.023339 0.157495 1.0000\n O O3 1.0 0.52546 0.026234 0.201442 1.0000\n O O4 1.0 0.43372 0.117423 0.983582 1.0000\n O O5 1.0 0.8804490000000001 0.121122 0.879157 1.0000\n O O6 1.0 0.735476 0.170185 0.54685 1.0000\n O O7 1.0 0.23547600000000005 0.329815 0.45315 1.0000\n O O8 1.0 0.3804490000000001 0.378878 0.12084300000000002 1.0000\n O O9 1.0 0.9337200000000001 0.382577 0.016418 1.0000\n O O10 1.0 0.025460000000000007 0.473766 0.798558 1.0000\n O O11 1.0 0.5305 0.476661 0.842505 1.0000\n O O12 1.0 0.610075 0.504251 0.663472 1.0000\n O O13 1.0 0.889925 0.495749 0.163472 1.0000\n O O14 1.0 0.9695000000000001 0.523339 0.342505 1.0000\n O O15 1.0 0.4745400000000001 0.526234 0.298558 1.0000\n O O16 1.0 0.56628 0.617423 0.516418 1.0000\n O O17 1.0 0.11955100000000002 0.621122 0.620843 1.0000\n O O18 1.0 0.264524 0.670185 0.9531500000000002 1.0000\n O O19 1.0 0.764524 0.8298149999999999 0.04685 1.0000\n O O20 1.0 0.619551 0.878878 0.379157 1.0000\n O O21 1.0 0.06628 0.8825770000000001 0.483582 1.0000\n O O22 1.0 0.9745400000000002 0.9737659999999999 0.701442 1.0000\n O O23 1.0 0.46950000000000003 0.976661 0.657495 1.0000\n O O24 1.0 0.389925 0.004251 0.836528 1.0000\n Rh Rh1 1.0 0.7030856500000002 0.633344146 0.35974765999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f690032b-8fd8-4877-92a1-940ffbaf7488", "mp_id": "mp-704184", "action_prompt": "Insert a Rg atom in the line between atoms at indices 57 and 42, and the inserted atom must be 2.16 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P16O48\n_chemical_formula_sum \"Li4 Mn4 P16 O48\"\n_cell_length_a 9.314677\n_cell_length_b 9.314677\n_cell_length_c 9.332751\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.75 0.7499999999999998 1.0000\n Li Li2 1.0 0.75 0.25 0.7499999999999998 1.0000\n Li Li3 1.0 0.75 0.75 0.25 1.0000\n Li Li4 1.0 0.25 0.25 0.25 1.0000\n Mn Mn1 1.0 0.0 0.4999999999999999 0.7499999999999998 1.0000\n Mn Mn2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.0 0.7499999999999998 1.0000\n Mn Mn4 1.0 0.4999999999999999 0.0 0.25 1.0000\n P P1 1.0 0.0 0.230612 0.0 1.0000\n P P2 1.0 0.769388 0.0 0.0 1.0000\n P P3 1.0 0.269388 0.4999999999999999 0.4999999999999999 1.0000\n P P4 1.0 0.4999999999999999 0.278465 0.0 1.0000\n P P5 1.0 0.721535 0.4999999999999999 0.0 1.0000\n P P6 1.0 0.230612 0.0 0.0 1.0000\n P P7 1.0 0.4999999999999999 0.721535 0.0 1.0000\n P P8 1.0 0.4999999999999999 0.730612 0.4999999999999999 1.0000\n P P9 1.0 0.22153500000000004 0.0 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.22153500000000004 0.4999999999999999 1.0000\n P P11 1.0 0.278465 0.4999999999999999 0.0 1.0000\n P P12 1.0 0.778465 0.0 0.4999999999999999 1.0000\n P P13 1.0 0.0 0.778465 0.4999999999999999 1.0000\n P P14 1.0 0.4999999999999999 0.269388 0.4999999999999999 1.0000\n P P15 1.0 0.0 0.769388 0.0 1.0000\n P P16 1.0 0.730612 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.3794469999999999 0.620553 0.563547 1.0000\n O O2 1.0 0.614281 0.614281 0.926854 1.0000\n O O3 1.0 0.299665 0.072732 0.379088 1.0000\n O O4 1.0 0.799665 0.572732 0.120912 1.0000\n O O5 1.0 0.3794469999999999 0.3794469999999999 0.436453 1.0000\n O O6 1.0 0.879447 0.120553 0.9364529999999999 1.0000\n O O7 1.0 0.437702 0.80935 0.374593 1.0000\n O O8 1.0 0.4272679999999999 0.200335 0.120912 1.0000\n O O9 1.0 0.200335 0.4272679999999999 0.120912 1.0000\n O O10 1.0 0.19064999999999993 0.437702 0.625407 1.0000\n O O11 1.0 0.927268 0.7003349999999998 0.379088 1.0000\n O O12 1.0 0.620553 0.3794469999999999 0.563547 1.0000\n O O13 1.0 0.885719 0.885719 0.573146 1.0000\n O O14 1.0 0.9377019999999999 0.30935 0.125407 1.0000\n O O15 1.0 0.620553 0.620553 0.436453 1.0000\n O O16 1.0 0.200335 0.572732 0.8790879999999999 1.0000\n O O17 1.0 0.572732 0.799665 0.120912 1.0000\n O O18 1.0 0.385719 0.385719 0.926854 1.0000\n O O19 1.0 0.799665 0.4272679999999999 0.8790879999999999 1.0000\n O O20 1.0 0.19064999999999993 0.5622979999999999 0.374593 1.0000\n O O21 1.0 0.30935 0.06229799999999999 0.874593 1.0000\n O O22 1.0 0.7003349999999998 0.927268 0.379088 1.0000\n O O23 1.0 0.114281 0.885719 0.426854 1.0000\n O O24 1.0 0.06229799999999999 0.69065 0.125407 1.0000\n O O25 1.0 0.30935 0.9377019999999999 0.125407 1.0000\n O O26 1.0 0.072732 0.7003349999999998 0.620912 1.0000\n O O27 1.0 0.885719 0.114281 0.426854 1.0000\n O O28 1.0 0.299665 0.927268 0.620912 1.0000\n O O29 1.0 0.385719 0.614281 0.073146 1.0000\n O O30 1.0 0.5622979999999999 0.80935 0.625407 1.0000\n O O31 1.0 0.437702 0.19064999999999993 0.625407 1.0000\n O O32 1.0 0.4272679999999999 0.799665 0.8790879999999999 1.0000\n O O33 1.0 0.5622979999999999 0.19064999999999993 0.374593 1.0000\n O O34 1.0 0.072732 0.299665 0.379088 1.0000\n O O35 1.0 0.80935 0.437702 0.374593 1.0000\n O O36 1.0 0.879447 0.879447 0.063547 1.0000\n O O37 1.0 0.69065 0.06229799999999999 0.125407 1.0000\n O O38 1.0 0.69065 0.9377019999999999 0.874593 1.0000\n O O39 1.0 0.9377019999999999 0.69065 0.874593 1.0000\n O O40 1.0 0.06229799999999999 0.30935 0.874593 1.0000\n O O41 1.0 0.927268 0.299665 0.620912 1.0000\n O O42 1.0 0.80935 0.5622979999999999 0.625407 1.0000\n O O43 1.0 0.572732 0.200335 0.8790879999999999 1.0000\n O O44 1.0 0.614281 0.385719 0.073146 1.0000\n O O45 1.0 0.114281 0.114281 0.573146 1.0000\n O O46 1.0 0.120553 0.879447 0.9364529999999999 1.0000\n O O47 1.0 0.120553 0.120553 0.063547 1.0000\n O O48 1.0 0.7003349999999998 0.072732 0.620912 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P16O48Rg\n_chemical_formula_sum \"Li4 Mn4 P16 O48 Rg1\"\n_cell_length_a 9.314677\n_cell_length_b 9.314677\n_cell_length_c 9.332751\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.75 0.7499999999999998 1.0000\n Li Li2 1.0 0.75 0.25 0.7499999999999998 1.0000\n Li Li3 1.0 0.75 0.75 0.25 1.0000\n Li Li4 1.0 0.25 0.25 0.25 1.0000\n Mn Mn1 1.0 0.0 0.4999999999999999 0.7499999999999998 1.0000\n Mn Mn2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.0 0.7499999999999998 1.0000\n Mn Mn4 1.0 0.4999999999999999 0.0 0.25 1.0000\n P P1 1.0 0.0 0.230612 0.0 1.0000\n P P2 1.0 0.769388 0.0 0.0 1.0000\n P P3 1.0 0.269388 0.4999999999999999 0.4999999999999999 1.0000\n P P4 1.0 0.4999999999999999 0.278465 0.0 1.0000\n P P5 1.0 0.721535 0.4999999999999999 0.0 1.0000\n P P6 1.0 0.230612 0.0 0.0 1.0000\n P P7 1.0 0.4999999999999999 0.721535 0.0 1.0000\n P P8 1.0 0.4999999999999999 0.730612 0.4999999999999999 1.0000\n P P9 1.0 0.22153500000000004 0.0 0.4999999999999999 1.0000\n P P10 1.0 0.0 0.22153500000000004 0.4999999999999999 1.0000\n P P11 1.0 0.278465 0.4999999999999999 0.0 1.0000\n P P12 1.0 0.778465 0.0 0.4999999999999999 1.0000\n P P13 1.0 0.0 0.778465 0.4999999999999999 1.0000\n P P14 1.0 0.4999999999999999 0.269388 0.4999999999999999 1.0000\n P P15 1.0 0.0 0.769388 0.0 1.0000\n P P16 1.0 0.730612 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.3794469999999999 0.620553 0.563547 1.0000\n O O2 1.0 0.614281 0.614281 0.926854 1.0000\n O O3 1.0 0.299665 0.072732 0.379088 1.0000\n O O4 1.0 0.799665 0.572732 0.120912 1.0000\n O O5 1.0 0.3794469999999999 0.3794469999999999 0.436453 1.0000\n O O6 1.0 0.879447 0.120553 0.9364529999999999 1.0000\n O O7 1.0 0.437702 0.80935 0.374593 1.0000\n O O8 1.0 0.4272679999999999 0.200335 0.120912 1.0000\n O O9 1.0 0.200335 0.4272679999999999 0.120912 1.0000\n O O10 1.0 0.19064999999999993 0.437702 0.625407 1.0000\n O O11 1.0 0.927268 0.7003349999999998 0.379088 1.0000\n O O12 1.0 0.620553 0.3794469999999999 0.563547 1.0000\n O O13 1.0 0.885719 0.885719 0.573146 1.0000\n O O14 1.0 0.9377019999999999 0.30935 0.125407 1.0000\n O O15 1.0 0.620553 0.620553 0.436453 1.0000\n O O16 1.0 0.200335 0.572732 0.8790879999999999 1.0000\n O O17 1.0 0.572732 0.799665 0.120912 1.0000\n O O18 1.0 0.385719 0.385719 0.926854 1.0000\n O O19 1.0 0.799665 0.4272679999999999 0.8790879999999999 1.0000\n O O20 1.0 0.19064999999999993 0.5622979999999999 0.374593 1.0000\n O O21 1.0 0.30935 0.06229799999999999 0.874593 1.0000\n O O22 1.0 0.7003349999999998 0.927268 0.379088 1.0000\n O O23 1.0 0.114281 0.885719 0.426854 1.0000\n O O24 1.0 0.06229799999999999 0.69065 0.125407 1.0000\n O O25 1.0 0.30935 0.9377019999999999 0.125407 1.0000\n O O26 1.0 0.072732 0.7003349999999998 0.620912 1.0000\n O O27 1.0 0.885719 0.114281 0.426854 1.0000\n O O28 1.0 0.299665 0.927268 0.620912 1.0000\n O O29 1.0 0.385719 0.614281 0.073146 1.0000\n O O30 1.0 0.5622979999999999 0.80935 0.625407 1.0000\n O O31 1.0 0.437702 0.19064999999999993 0.625407 1.0000\n O O32 1.0 0.4272679999999999 0.799665 0.8790879999999999 1.0000\n O O33 1.0 0.5622979999999999 0.19064999999999993 0.374593 1.0000\n O O34 1.0 0.072732 0.299665 0.379088 1.0000\n O O35 1.0 0.80935 0.437702 0.374593 1.0000\n O O36 1.0 0.879447 0.879447 0.063547 1.0000\n O O37 1.0 0.69065 0.06229799999999999 0.125407 1.0000\n O O38 1.0 0.69065 0.9377019999999999 0.874593 1.0000\n O O39 1.0 0.9377019999999999 0.69065 0.874593 1.0000\n O O40 1.0 0.06229799999999999 0.30935 0.874593 1.0000\n O O41 1.0 0.927268 0.299665 0.620912 1.0000\n O O42 1.0 0.80935 0.5622979999999999 0.625407 1.0000\n O O43 1.0 0.572732 0.200335 0.8790879999999999 1.0000\n O O44 1.0 0.614281 0.385719 0.073146 1.0000\n O O45 1.0 0.114281 0.114281 0.573146 1.0000\n O O46 1.0 0.120553 0.879447 0.9364529999999999 1.0000\n O O47 1.0 0.120553 0.120553 0.063547 1.0000\n O O48 1.0 0.7003349999999998 0.072732 0.620912 1.0000\n Rg Rg1 1.0 0.26173458 0.33284178 0.509088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "187959f1-9f9e-4369-8bce-786c70b78a39", "mp_id": "mp-1336779", "action_prompt": "Insert a No atom in the line between atoms at indices 60 and 41, and the inserted atom must be 15.86 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu20Fe10S40\n_chemical_formula_sum \"Lu20 Fe10 S40\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu20Fe10S40No\n_chemical_formula_sum \"Lu20 Fe10 S40 No1\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n No No1 1.0 0.5797439720000002 0.6182674000000001 0.4643006880000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd18f4ae-dd2d-4b5c-9c97-d1b785d111b6", "mp_id": "mp-1516503", "action_prompt": "Insert a Se atom in the line between atoms at indices 5 and 1, and the inserted atom must be 6.52 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural KHfNbInO6\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n", "output": "data_image0\n_chemical_formula_structural KHfNbInO6Se\n_chemical_formula_sum \"K1 Hf1 Nb1 In1 O6 Se1\"\n_cell_length_a 5.78982912\n_cell_length_b 5.78982912\n_cell_length_c 5.78982912\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.749999999999999 0.75 0.75 1.0000\n Hf Hf1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n In In1 1.0 0.25 0.24999999999999994 0.25 1.0000\n O O1 1.0 0.7461141799999997 0.25388582 0.25388582 1.0000\n O O2 1.0 0.25388581999999993 0.7461141799999998 0.74611418 1.0000\n O O3 1.0 0.74611418 0.25388581999999993 0.74611418 1.0000\n O O4 1.0 0.2538858200000001 0.7461141799999997 0.25388582 1.0000\n O O5 1.0 0.74611418 0.7461141799999997 0.25388582 1.0000\n O O6 1.0 0.25388582 0.25388581999999993 0.74611418 1.0000\n Se Se1 1.0 0.05712430949999998 0.16787569049999995 0.16787569049999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2238c618-8b4b-4140-a90a-70810b5f3a98", "mp_id": "mp-1195261", "action_prompt": "Insert a Cs atom in the line between atoms at indices 43 and 54, and the inserted atom must be 2.15 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag6Sb8F48\n_chemical_formula_sum \"Ag6 Sb8 F48\"\n_cell_length_a 10.98733358\n_cell_length_b 10.987333580000001\n_cell_length_c 10.987333580000001\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.12499999999999978 0.7499999999999998 0.8749999999999997 1.0000\n Ag Ag2 1.0 0.375 0.25 0.625 1.0000\n Ag Ag3 1.0 0.75 0.875 0.125 1.0000\n Ag Ag4 1.0 0.25 0.625 0.375 1.0000\n Ag Ag5 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ag Ag6 1.0 0.6249999999999999 0.3749999999999999 0.25 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.376815 1.0000\n Sb Sb2 1.0 0.3768149999999999 0.4999999999999999 0.0 1.0000\n Sb Sb3 1.0 0.123185 0.123185 0.12318499999999999 1.0000\n Sb Sb4 1.0 0.0 0.376815 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.876815 0.4999999999999999 0.0 1.0000\n Sb Sb6 1.0 0.4999999999999999 0.0 0.876815 1.0000\n Sb Sb7 1.0 0.6231849999999999 0.623185 0.623185 1.0000\n Sb Sb8 1.0 0.9999999999999998 0.8768149999999999 0.4999999999999999 1.0000\n F F1 1.0 0.669885 0.11244099999999999 0.577213 1.0000\n F F2 1.0 0.464772 0.387559 0.057443999999999995 1.0000\n F F3 1.0 0.03522799999999994 0.09267199999999998 0.9227869999999999 1.0000\n F F4 1.0 0.8301149999999999 0.407328 0.4425559999999999 1.0000\n F F5 1.0 0.07721299999999999 0.612441 0.169885 1.0000\n F F6 1.0 0.557444 0.887559 0.964772 1.0000\n F F7 1.0 0.422787 0.592672 0.535228 1.0000\n F F8 1.0 0.942556 0.907328 0.330115 1.0000\n F F9 1.0 0.11244099999999986 0.5772129999999998 0.6698849999999997 1.0000\n F F10 1.0 0.387559 0.05744400000000006 0.464772 1.0000\n F F11 1.0 0.09267199999999999 0.922787 0.03522799999999999 1.0000\n F F12 1.0 0.407328 0.442556 0.830115 1.0000\n F F13 1.0 0.612441 0.169885 0.077213 1.0000\n F F14 1.0 0.887559 0.9647719999999999 0.5574439999999999 1.0000\n F F15 1.0 0.592672 0.535228 0.422787 1.0000\n F F16 1.0 0.9073279999999999 0.33011499999999994 0.942556 1.0000\n F F17 1.0 0.5772129999999999 0.6698849999999998 0.11244099999999999 1.0000\n F F18 1.0 0.05744400000000003 0.464772 0.387559 1.0000\n F F19 1.0 0.922787 0.03522799999999999 0.092672 1.0000\n F F20 1.0 0.442556 0.830115 0.40732799999999986 1.0000\n F F21 1.0 0.16988499999999998 0.07721299999999998 0.612441 1.0000\n F F22 1.0 0.964772 0.557444 0.887559 1.0000\n F F23 1.0 0.535228 0.422787 0.592672 1.0000\n F F24 1.0 0.3301149999999999 0.9425559999999997 0.9073279999999999 1.0000\n F F25 1.0 0.32877 0.8815659999999998 0.18272799999999997 1.0000\n F F26 1.0 0.301161 0.6184339999999999 0.9472039999999999 1.0000\n F F27 1.0 0.19883899999999996 0.14604299999999995 0.31727199999999994 1.0000\n F F28 1.0 0.17123 0.3539569999999999 0.5527959999999998 1.0000\n F F29 1.0 0.6827279999999999 0.3815659999999998 0.8287699999999997 1.0000\n F F30 1.0 0.44720399999999993 0.11843399999999987 0.801161 1.0000\n F F31 1.0 0.8172719999999998 0.646043 0.698839 1.0000\n F F32 1.0 0.05279600000000001 0.853957 0.67123 1.0000\n F F33 1.0 0.8815659999999998 0.182728 0.32877 1.0000\n F F34 1.0 0.618434 0.9472039999999999 0.301161 1.0000\n F F35 1.0 0.146043 0.317272 0.198839 1.0000\n F F36 1.0 0.35395699999999997 0.552796 0.17122999999999997 1.0000\n F F37 1.0 0.381566 0.82877 0.6827279999999999 1.0000\n F F38 1.0 0.118434 0.801161 0.447204 1.0000\n F F39 1.0 0.6460429999999998 0.698839 0.817272 1.0000\n F F40 1.0 0.8539569999999999 0.67123 0.052796 1.0000\n F F41 1.0 0.18272799999999997 0.32876999999999995 0.881566 1.0000\n F F42 1.0 0.947204 0.301161 0.618434 1.0000\n F F43 1.0 0.317272 0.198839 0.14604299999999998 1.0000\n F F44 1.0 0.5527960000000001 0.17123 0.353957 1.0000\n F F45 1.0 0.82877 0.682728 0.381566 1.0000\n F F46 1.0 0.801161 0.447204 0.11843399999999998 1.0000\n F F47 1.0 0.6988389999999999 0.8172719999999999 0.646043 1.0000\n F F48 1.0 0.6712299999999999 0.052795999999999885 0.8539569999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag6Sb8F48Cs\n_chemical_formula_sum \"Ag6 Sb8 F48 Cs1\"\n_cell_length_a 10.98733358\n_cell_length_b 10.987333580000001\n_cell_length_c 10.987333580000001\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.12499999999999978 0.7499999999999998 0.8749999999999997 1.0000\n Ag Ag2 1.0 0.375 0.25 0.625 1.0000\n Ag Ag3 1.0 0.75 0.875 0.125 1.0000\n Ag Ag4 1.0 0.25 0.625 0.375 1.0000\n Ag Ag5 1.0 0.875 0.12500000000000003 0.75 1.0000\n Ag Ag6 1.0 0.6249999999999999 0.3749999999999999 0.25 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.0 0.376815 1.0000\n Sb Sb2 1.0 0.3768149999999999 0.4999999999999999 0.0 1.0000\n Sb Sb3 1.0 0.123185 0.123185 0.12318499999999999 1.0000\n Sb Sb4 1.0 0.0 0.376815 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.876815 0.4999999999999999 0.0 1.0000\n Sb Sb6 1.0 0.4999999999999999 0.0 0.876815 1.0000\n Sb Sb7 1.0 0.6231849999999999 0.623185 0.623185 1.0000\n Sb Sb8 1.0 0.9999999999999998 0.8768149999999999 0.4999999999999999 1.0000\n F F1 1.0 0.669885 0.11244099999999999 0.577213 1.0000\n F F2 1.0 0.464772 0.387559 0.057443999999999995 1.0000\n F F3 1.0 0.03522799999999994 0.09267199999999998 0.9227869999999999 1.0000\n F F4 1.0 0.8301149999999999 0.407328 0.4425559999999999 1.0000\n F F5 1.0 0.07721299999999999 0.612441 0.169885 1.0000\n F F6 1.0 0.557444 0.887559 0.964772 1.0000\n F F7 1.0 0.422787 0.592672 0.535228 1.0000\n F F8 1.0 0.942556 0.907328 0.330115 1.0000\n F F9 1.0 0.11244099999999986 0.5772129999999998 0.6698849999999997 1.0000\n F F10 1.0 0.387559 0.05744400000000006 0.464772 1.0000\n F F11 1.0 0.09267199999999999 0.922787 0.03522799999999999 1.0000\n F F12 1.0 0.407328 0.442556 0.830115 1.0000\n F F13 1.0 0.612441 0.169885 0.077213 1.0000\n F F14 1.0 0.887559 0.9647719999999999 0.5574439999999999 1.0000\n F F15 1.0 0.592672 0.535228 0.422787 1.0000\n F F16 1.0 0.9073279999999999 0.33011499999999994 0.942556 1.0000\n F F17 1.0 0.5772129999999999 0.6698849999999998 0.11244099999999999 1.0000\n F F18 1.0 0.05744400000000003 0.464772 0.387559 1.0000\n F F19 1.0 0.922787 0.03522799999999999 0.092672 1.0000\n F F20 1.0 0.442556 0.830115 0.40732799999999986 1.0000\n F F21 1.0 0.16988499999999998 0.07721299999999998 0.612441 1.0000\n F F22 1.0 0.964772 0.557444 0.887559 1.0000\n F F23 1.0 0.535228 0.422787 0.592672 1.0000\n F F24 1.0 0.3301149999999999 0.9425559999999997 0.9073279999999999 1.0000\n F F25 1.0 0.32877 0.8815659999999998 0.18272799999999997 1.0000\n F F26 1.0 0.301161 0.6184339999999999 0.9472039999999999 1.0000\n F F27 1.0 0.19883899999999996 0.14604299999999995 0.31727199999999994 1.0000\n F F28 1.0 0.17123 0.3539569999999999 0.5527959999999998 1.0000\n F F29 1.0 0.6827279999999999 0.3815659999999998 0.8287699999999997 1.0000\n F F30 1.0 0.44720399999999993 0.11843399999999987 0.801161 1.0000\n F F31 1.0 0.8172719999999998 0.646043 0.698839 1.0000\n F F32 1.0 0.05279600000000001 0.853957 0.67123 1.0000\n F F33 1.0 0.8815659999999998 0.182728 0.32877 1.0000\n F F34 1.0 0.618434 0.9472039999999999 0.301161 1.0000\n F F35 1.0 0.146043 0.317272 0.198839 1.0000\n F F36 1.0 0.35395699999999997 0.552796 0.17122999999999997 1.0000\n F F37 1.0 0.381566 0.82877 0.6827279999999999 1.0000\n F F38 1.0 0.118434 0.801161 0.447204 1.0000\n F F39 1.0 0.6460429999999998 0.698839 0.817272 1.0000\n F F40 1.0 0.8539569999999999 0.67123 0.052796 1.0000\n F F41 1.0 0.18272799999999997 0.32876999999999995 0.881566 1.0000\n F F42 1.0 0.947204 0.301161 0.618434 1.0000\n F F43 1.0 0.317272 0.198839 0.14604299999999998 1.0000\n F F44 1.0 0.5527960000000001 0.17123 0.353957 1.0000\n F F45 1.0 0.82877 0.682728 0.381566 1.0000\n F F46 1.0 0.801161 0.447204 0.11843399999999998 1.0000\n F F47 1.0 0.6988389999999999 0.8172719999999999 0.646043 1.0000\n F F48 1.0 0.6712299999999999 0.052795999999999885 0.8539569999999997 1.0000\n Cs Cs1 1.0 0.31813971199999996 0.22107796799999993 0.84039864 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "884412d9-5a5f-4728-aee3-147f75bc445f", "mp_id": "mp-1099676", "action_prompt": "Insert a K atom in the line between atoms at indices 31 and 15, and the inserted atom must be 0.80 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Sr4CoCu7O24\n_chemical_formula_sum \"Ba4 Sr4 Co1 Cu7 O24\"\n_cell_length_a 7.91666219\n_cell_length_b 7.91666219\n_cell_length_c 7.92090246\n_cell_angle_alpha 89.93417752\n_cell_angle_beta 89.93417752\n_cell_angle_gamma 90.00985648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251044 0.749131 0.751285 1.0000\n Ba Ba2 1.0 0.251136 0.251136 0.751516 1.0000\n Ba Ba3 1.0 0.748871 0.7488709999999996 0.248792 1.0000\n Ba Ba4 1.0 0.749131 0.251044 0.751285 1.0000\n Sr Sr1 1.0 0.252047 0.7475939999999996 0.247883 1.0000\n Sr Sr2 1.0 0.252227 0.252227 0.24806799999999996 1.0000\n Sr Sr3 1.0 0.7475939999999996 0.252047 0.247883 1.0000\n Sr Sr4 1.0 0.7479489999999996 0.747949 0.752015 1.0000\n Co Co1 1.0 4.9000000000000026e-05 4.9000000000000026e-05 0.497024 1.0000\n Cu Cu1 1.0 0.9999179999999996 0.50007 0.000377 1.0000\n Cu Cu2 1.0 0.999915 0.9999149999999997 0.99989 1.0000\n Cu Cu3 1.0 0.9999719999999996 0.50016 0.499351 1.0000\n Cu Cu4 1.0 0.49999099999999985 0.49999099999999985 0.000451 1.0000\n Cu Cu5 1.0 0.50007 0.9999179999999996 0.000377 1.0000\n Cu Cu6 1.0 0.500047 0.500047 0.499795 1.0000\n Cu Cu7 1.0 0.50016 0.9999719999999996 0.499351 1.0000\n O O1 1.0 0.249991 0.500072 0.012195 1.0000\n O O2 1.0 0.24901199999999993 0.999786 0.012366 1.0000\n O O3 1.0 0.249135 0.500157 0.487731 1.0000\n O O4 1.0 0.243686 0.999896 0.490991 1.0000\n O O5 1.0 0.7500189999999997 0.499758 0.001626 1.0000\n O O6 1.0 0.750939 0.000266 0.001432 1.0000\n O O7 1.0 0.750895 0.499782 0.49844 1.0000\n O O8 1.0 0.756404 0.000124 0.498465 1.0000\n O O9 1.0 0.005156 0.494646 0.250834 1.0000\n O O10 1.0 0.003562999999999999 0.003563 0.255633 1.0000\n O O11 1.0 0.9943619999999996 0.5057669999999996 0.749057 1.0000\n O O12 1.0 0.9959739999999997 0.995974 0.742763 1.0000\n O O13 1.0 0.4948469999999998 0.494847 0.249955 1.0000\n O O14 1.0 0.494646 0.005156 0.250834 1.0000\n O O15 1.0 0.505642 0.505642 0.750032 1.0000\n O O16 1.0 0.5057669999999996 0.9943619999999996 0.749057 1.0000\n O O17 1.0 0.000266 0.750939 0.001432 1.0000\n O O18 1.0 0.9997859999999996 0.249012 0.012366 1.0000\n O O19 1.0 0.00012399999999999987 0.7564039999999996 0.498465 1.0000\n O O20 1.0 0.999896 0.243686 0.490991 1.0000\n O O21 1.0 0.4997579999999999 0.7500189999999997 0.001626 1.0000\n O O22 1.0 0.500072 0.249991 0.012195 1.0000\n O O23 1.0 0.499782 0.750895 0.49844 1.0000\n O O24 1.0 0.500157 0.2491349999999999 0.487731 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Sr4CoCu7O24K\n_chemical_formula_sum \"Ba4 Sr4 Co1 Cu7 O24 K1\"\n_cell_length_a 7.91666219\n_cell_length_b 7.91666219\n_cell_length_c 7.92090246\n_cell_angle_alpha 89.93417752\n_cell_angle_beta 89.93417752\n_cell_angle_gamma 90.00985648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251044 0.749131 0.751285 1.0000\n Ba Ba2 1.0 0.251136 0.251136 0.751516 1.0000\n Ba Ba3 1.0 0.748871 0.7488709999999996 0.248792 1.0000\n Ba Ba4 1.0 0.749131 0.251044 0.751285 1.0000\n Sr Sr1 1.0 0.252047 0.7475939999999996 0.247883 1.0000\n Sr Sr2 1.0 0.252227 0.252227 0.24806799999999996 1.0000\n Sr Sr3 1.0 0.7475939999999996 0.252047 0.247883 1.0000\n Sr Sr4 1.0 0.7479489999999996 0.747949 0.752015 1.0000\n Co Co1 1.0 4.9000000000000026e-05 4.9000000000000026e-05 0.497024 1.0000\n Cu Cu1 1.0 0.9999179999999996 0.50007 0.000377 1.0000\n Cu Cu2 1.0 0.999915 0.9999149999999997 0.99989 1.0000\n Cu Cu3 1.0 0.9999719999999996 0.50016 0.499351 1.0000\n Cu Cu4 1.0 0.49999099999999985 0.49999099999999985 0.000451 1.0000\n Cu Cu5 1.0 0.50007 0.9999179999999996 0.000377 1.0000\n Cu Cu6 1.0 0.500047 0.500047 0.499795 1.0000\n Cu Cu7 1.0 0.50016 0.9999719999999996 0.499351 1.0000\n O O1 1.0 0.249991 0.500072 0.012195 1.0000\n O O2 1.0 0.24901199999999993 0.999786 0.012366 1.0000\n O O3 1.0 0.249135 0.500157 0.487731 1.0000\n O O4 1.0 0.243686 0.999896 0.490991 1.0000\n O O5 1.0 0.7500189999999997 0.499758 0.001626 1.0000\n O O6 1.0 0.750939 0.000266 0.001432 1.0000\n O O7 1.0 0.750895 0.499782 0.49844 1.0000\n O O8 1.0 0.756404 0.000124 0.498465 1.0000\n O O9 1.0 0.005156 0.494646 0.250834 1.0000\n O O10 1.0 0.003562999999999999 0.003563 0.255633 1.0000\n O O11 1.0 0.9943619999999996 0.5057669999999996 0.749057 1.0000\n O O12 1.0 0.9959739999999997 0.995974 0.742763 1.0000\n O O13 1.0 0.4948469999999998 0.494847 0.249955 1.0000\n O O14 1.0 0.494646 0.005156 0.250834 1.0000\n O O15 1.0 0.505642 0.505642 0.750032 1.0000\n O O16 1.0 0.5057669999999996 0.9943619999999996 0.749057 1.0000\n O O17 1.0 0.000266 0.750939 0.001432 1.0000\n O O18 1.0 0.9997859999999996 0.249012 0.012366 1.0000\n O O19 1.0 0.00012399999999999987 0.7564039999999996 0.498465 1.0000\n O O20 1.0 0.999896 0.243686 0.490991 1.0000\n O O21 1.0 0.4997579999999999 0.7500189999999997 0.001626 1.0000\n O O22 1.0 0.500072 0.249991 0.012195 1.0000\n O O23 1.0 0.499782 0.750895 0.49844 1.0000\n O O24 1.0 0.500157 0.2491349999999999 0.487731 1.0000\n K K1 1.0 0.5035073789999999 0.9966228299999996 0.6484254819999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85e91223-1551-4c51-8a64-9b41f763f082", "mp_id": "mp-779526", "action_prompt": "Insert a Xe atom in the line between atoms at indices 12 and 2, and the inserted atom must be 1.61 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe10O14F6\n_chemical_formula_sum \"Fe10 O14 F6\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe10O14F6Xe\n_chemical_formula_sum \"Fe10 O14 F6 Xe1\"\n_cell_length_a 4.66250841\n_cell_length_b 4.662508409999999\n_cell_length_c 15.263086439999999\n_cell_angle_alpha 89.97313512\n_cell_angle_beta 89.97313512\n_cell_angle_gamma 91.42331972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.036843 0.014441999999999998 0.905302 1.0000\n Fe Fe2 1.0 0.9855579999999999 0.9631569999999999 0.094698 1.0000\n Fe Fe3 1.0 0.020215 0.985497 0.299703 1.0000\n Fe Fe4 1.0 0.017377 0.982623 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.014502999999999997 0.979785 0.700297 1.0000\n Fe Fe6 1.0 0.509048 0.49095199999999994 0.0 1.0000\n Fe Fe7 1.0 0.486465 0.513903 0.401406 1.0000\n Fe Fe8 1.0 0.486608 0.527768 0.206904 1.0000\n Fe Fe9 1.0 0.486097 0.513535 0.598594 1.0000\n Fe Fe10 1.0 0.47223200000000004 0.513392 0.793096 1.0000\n O O1 1.0 0.208083 0.791917 0.0 1.0000\n O O2 1.0 0.180104 0.804007 0.198393 1.0000\n O O3 1.0 0.194203 0.812236 0.400361 1.0000\n O O4 1.0 0.187764 0.8057969999999998 0.599639 1.0000\n O O5 1.0 0.195993 0.819896 0.8016069999999998 1.0000\n O O6 1.0 0.679517 0.6738359999999998 0.099837 1.0000\n O O7 1.0 0.696589 0.6997549999999999 0.304764 1.0000\n O O8 1.0 0.693496 0.691415 0.500209 1.0000\n O O9 1.0 0.692056 0.696047 0.696854 1.0000\n O O10 1.0 0.326164 0.32048299999999996 0.9001629999999998 1.0000\n O O11 1.0 0.303953 0.307944 0.303146 1.0000\n O O12 1.0 0.308585 0.306504 0.4997909999999999 1.0000\n O O13 1.0 0.300245 0.303411 0.695236 1.0000\n O O14 1.0 0.806872 0.193128 0.0 1.0000\n F F1 1.0 0.707703 0.7058859999999998 0.89569 1.0000\n F F2 1.0 0.294114 0.292297 0.10431 1.0000\n F F3 1.0 0.805906 0.19737 0.400884 1.0000\n F F4 1.0 0.793939 0.19286199999999998 0.20044999999999993 1.0000\n F F5 1.0 0.807138 0.20606099999999997 0.79955 1.0000\n F F6 1.0 0.80263 0.19409399999999996 0.599116 1.0000\n Xe Xe1 1.0 0.04857504400000002 0.9572554569999999 0.316110254 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d3a63f43-6c04-4460-8a10-1370298b32a3", "mp_id": "mp-770481", "action_prompt": "Insert a Cs atom in the line between atoms at indices 28 and 13, and the inserted atom must be 1.20 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9PO25\n_chemical_formula_sum \"Ta9 P1 O25\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9PO25Cs\n_chemical_formula_sum \"Ta9 P1 O25 Cs1\"\n_cell_length_a 11.21513065\n_cell_length_b 11.21512517\n_cell_length_c 11.21509722\n_cell_angle_alpha 91.67753232\n_cell_angle_beta 91.67759269\n_cell_angle_gamma 160.29681594\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 3.099000000000613e-05 3.0820000000003395e-05 0.99999825 1.0000\n Ta Ta2 1.0 0.11500582999999992 0.7884188 0.88680981 1.0000\n Ta Ta3 1.0 0.8826107599999999 0.66975976 0.5571046 1.0000\n Ta Ta4 1.0 0.67449526 0.11739119999999999 0.78714919 1.0000\n Ta Ta5 1.0 0.21157906999999998 0.09838863999999996 0.32658525 1.0000\n Ta Ta6 1.0 0.77180428 0.8849951 0.67341296 1.0000\n Ta Ta7 1.0 0.3302408699999998 0.88734499 0.21285039999999997 1.0000\n Ta Ta8 1.0 0.11265071 0.32550134 0.44289488 1.0000\n Ta Ta9 1.0 0.9016052 0.22819145 0.11318988 1.0000\n P P1 1.0 0.7499996299999999 0.24999987 0.50000046 1.0000\n O O1 1.0 0.5000066499999999 0.500007 3.2e-07 1.0000\n O O2 1.0 0.05690934000000003 0.88756679 0.93869207 1.0000\n O O3 1.0 0.8080564699999999 0.76332199 0.60440937 1.0000\n O O4 1.0 0.62298209 0.2560524599999999 0.8604257099999999 1.0000\n O O5 1.0 0.9984355399999999 0.72876452 0.71163893 1.0000\n O O6 1.0 0.79634826 0.19193827000000002 0.95526422 1.0000\n O O7 1.0 0.34512914999999994 0.14512423 0.51090684 1.0000\n O O8 1.0 0.16577565999999977 0.65486941 0.79999489 1.0000\n O O9 1.0 0.743947 0.60437139 0.36693001 1.0000\n O O10 1.0 0.58481174 0.09625293999999993 0.61609774 1.0000\n O O11 1.0 0.9037441499999997 0.51984283 0.48855982 1.0000\n O O12 1.0 0.11243170999999999 0.05112367 0.16934339 1.0000\n O O13 1.0 0.7132053899999999 0.0015653599999999447 0.7303276399999998 1.0000\n O O14 1.0 0.27123252 0.98287208 0.26967267 1.0000\n O O15 1.0 0.88177706 0.94308506 0.83065611 1.0000\n O O16 1.0 0.031282979999999974 0.41518347 0.51144201 1.0000\n O O17 1.0 0.48015861000000026 0.96871789 0.3839013399999999 1.0000\n O O18 1.0 0.23744338 0.37701858 0.63307096 1.0000\n O O19 1.0 0.8548739199999998 0.36578024000000003 0.20000463 1.0000\n O O20 1.0 0.63421517 0.83421996 0.48909396 1.0000\n O O21 1.0 0.23667946999999995 0.84109003 0.04473576 1.0000\n O O22 1.0 0.017121819999999996 0.28679239 0.2883616 1.0000\n O O23 1.0 0.39562347999999997 0.76255355 0.13957437 1.0000\n O O24 1.0 0.15891052999999997 0.20364491 0.39559214 1.0000\n O O25 1.0 0.94887633 0.11821901 0.0613078 1.0000\n Cs Cs1 1.0 0.81846690269 0.34855297854 0.30369073956 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "840a76c7-a52c-46fa-8b43-815eafe0915f", "mp_id": "mp-505712", "action_prompt": "Insert a Ce atom in the line between atoms at indices 9 and 11, and the inserted atom must be 8.10 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Ho2Zn2Se6\n_chemical_formula_sum \"Cs2 Ho2 Zn2 Se6\"\n_cell_length_a 8.28448384\n_cell_length_b 8.28448384\n_cell_length_c 10.92566093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.10575998000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25761969999999973 0.7423802999999997 0.7500000000000002 1.0000\n Cs Cs2 1.0 0.7423802999999997 0.2576197 0.25 1.0000\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.53909132 0.46090868 0.7500000000000002 1.0000\n Zn Zn2 1.0 0.46090868 0.53909132 0.25 1.0000\n Se Se1 1.0 0.61632841 0.38367159 0.9415268900000002 1.0000\n Se Se2 1.0 0.38367159 0.61632841 0.058473110000000016 1.0000\n Se Se3 1.0 0.38367159 0.61632841 0.4415268900000001 1.0000\n Se Se4 1.0 0.61632841 0.38367159 0.55847311 1.0000\n Se Se5 1.0 0.94606387 0.05393613 0.7500000000000002 1.0000\n Se Se6 1.0 0.053936130000000054 0.94606387 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Ho2Zn2Se6Ce\n_chemical_formula_sum \"Cs2 Ho2 Zn2 Se6 Ce1\"\n_cell_length_a 8.28448384\n_cell_length_b 8.28448384\n_cell_length_c 10.92566093\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.10575998000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25761969999999973 0.7423802999999997 0.7500000000000002 1.0000\n Cs Cs2 1.0 0.7423802999999997 0.2576197 0.25 1.0000\n Ho Ho1 1.0 0.0 0.0 0.0 1.0000\n Ho Ho2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.53909132 0.46090868 0.7500000000000002 1.0000\n Zn Zn2 1.0 0.46090868 0.53909132 0.25 1.0000\n Se Se1 1.0 0.61632841 0.38367159 0.9415268900000002 1.0000\n Se Se2 1.0 0.38367159 0.61632841 0.058473110000000016 1.0000\n Se Se3 1.0 0.38367159 0.61632841 0.4415268900000001 1.0000\n Se Se4 1.0 0.61632841 0.38367159 0.55847311 1.0000\n Se Se5 1.0 0.94606387 0.05393613 0.7500000000000002 1.0000\n Se Se6 1.0 0.053936130000000054 0.94606387 0.25 1.0000\n Ce Ce1 1.0 0.14335650252000018 0.8566434974800001 0.29904722449000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1037cd31-8798-483d-b421-4512cc2cb902", "mp_id": "mp-27148", "action_prompt": "Insert a He atom in the line between atoms at indices 15 and 16, and the inserted atom must be 4.56 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8P16\n_chemical_formula_sum \"Be8 P16\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8P16He\n_chemical_formula_sum \"Be8 P16 He1\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n He He1 1.0 0.6856214436399996 0.5670038327900003 0.58545719963 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24a27bca-c43c-49e2-b5d4-efdbb19416d8", "mp_id": "mp-756674", "action_prompt": "Insert a Au atom in the line between atoms at indices 9 and 22, and the inserted atom must be 1.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn4O8F4\n_chemical_formula_sum \"Li12 Mn4 O8 F4\"\n_cell_length_a 9.02285\n_cell_length_b 9.97236\n_cell_length_c 3.55013\n_cell_angle_alpha 89.99999425\n_cell_angle_beta 89.99999365\n_cell_angle_gamma 90.00002418999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.095445 0.343582 0.49999999999999994 1.0000\n Li Li2 1.0 0.15362 0.572064 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.167264 0.180436 0.0 1.0000\n Li Li4 1.0 0.332738 0.6804369999999998 0.49999999999999994 1.0000\n Li Li5 1.0 0.346382 0.072064 0.49999999999999994 1.0000\n Li Li6 1.0 0.40455700000000006 0.843583 1.0000000000000002e-06 1.0000\n Li Li7 1.0 0.595447 0.15642 1.0000000000000002e-06 1.0000\n Li Li8 1.0 0.6536190000000001 0.9279379999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.6672650000000001 0.319565 0.49999999999999994 1.0000\n Li Li10 1.0 0.8327380000000001 0.819564 0.0 1.0000\n Li Li11 1.0 0.846382 0.42793899999999996 0.0 1.0000\n Li Li12 1.0 0.9045550000000001 0.656419 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.115289 0.8982019999999997 0.49999800000000016 1.0000\n Mn Mn2 1.0 0.384712 0.39820099999999997 3e-06 1.0000\n Mn Mn3 1.0 0.615275 0.601795 0.999994 1.0000\n Mn Mn4 1.0 0.884715 0.101779 0.4999930000000001 1.0000\n O O1 1.0 0.106051 0.11638099999999998 0.5000010000000001 1.0000\n O O2 1.0 0.169831 0.378134 2.0000000000000003e-06 1.0000\n O O3 1.0 0.330172 0.8781319999999999 0.5000010000000001 1.0000\n O O4 1.0 0.393943 0.616383 1.0000000000000002e-06 1.0000\n O O5 1.0 0.606048 0.38362 0.0 1.0000\n O O6 1.0 0.66983 0.121869 0.49999800000000016 1.0000\n O O7 1.0 0.830163 0.6218689999999999 1.0000000000000002e-06 1.0000\n O O8 1.0 0.8939520000000001 0.883618 0.5000010000000001 1.0000\n F F1 1.0 0.117687 0.6454059999999999 0.49999999999999994 1.0000\n F F2 1.0 0.382317 0.14540799999999998 1.0000000000000002e-06 1.0000\n F F3 1.0 0.617686 0.8545949999999999 0.0 1.0000\n F F4 1.0 0.882316 0.354596 0.499999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn4O8F4Au\n_chemical_formula_sum \"Li12 Mn4 O8 F4 Au1\"\n_cell_length_a 9.02285\n_cell_length_b 9.97236\n_cell_length_c 3.55013\n_cell_angle_alpha 89.99999425\n_cell_angle_beta 89.99999365\n_cell_angle_gamma 90.00002418999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.095445 0.343582 0.49999999999999994 1.0000\n Li Li2 1.0 0.15362 0.572064 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.167264 0.180436 0.0 1.0000\n Li Li4 1.0 0.332738 0.6804369999999998 0.49999999999999994 1.0000\n Li Li5 1.0 0.346382 0.072064 0.49999999999999994 1.0000\n Li Li6 1.0 0.40455700000000006 0.843583 1.0000000000000002e-06 1.0000\n Li Li7 1.0 0.595447 0.15642 1.0000000000000002e-06 1.0000\n Li Li8 1.0 0.6536190000000001 0.9279379999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.6672650000000001 0.319565 0.49999999999999994 1.0000\n Li Li10 1.0 0.8327380000000001 0.819564 0.0 1.0000\n Li Li11 1.0 0.846382 0.42793899999999996 0.0 1.0000\n Li Li12 1.0 0.9045550000000001 0.656419 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.115289 0.8982019999999997 0.49999800000000016 1.0000\n Mn Mn2 1.0 0.384712 0.39820099999999997 3e-06 1.0000\n Mn Mn3 1.0 0.615275 0.601795 0.999994 1.0000\n Mn Mn4 1.0 0.884715 0.101779 0.4999930000000001 1.0000\n O O1 1.0 0.106051 0.11638099999999998 0.5000010000000001 1.0000\n O O2 1.0 0.169831 0.378134 2.0000000000000003e-06 1.0000\n O O3 1.0 0.330172 0.8781319999999999 0.5000010000000001 1.0000\n O O4 1.0 0.393943 0.616383 1.0000000000000002e-06 1.0000\n O O5 1.0 0.606048 0.38362 0.0 1.0000\n O O6 1.0 0.66983 0.121869 0.49999800000000016 1.0000\n O O7 1.0 0.830163 0.6218689999999999 1.0000000000000002e-06 1.0000\n O O8 1.0 0.8939520000000001 0.883618 0.5000010000000001 1.0000\n F F1 1.0 0.117687 0.6454059999999999 0.49999999999999994 1.0000\n F F2 1.0 0.382317 0.14540799999999998 1.0000000000000002e-06 1.0000\n F F3 1.0 0.617686 0.8545949999999999 0.0 1.0000\n F F4 1.0 0.882316 0.354596 0.499999 1.0000\n Au Au1 1.0 0.830711475 0.6639780349999999 7.870000000000003e-07 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "753a1797-c804-4b8f-9769-d36b355da419", "mp_id": "mp-766361", "action_prompt": "Insert a S atom in the line between atoms at indices 61 and 55, and the inserted atom must be 3.50 angstrom from atom at 61 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb20O50\n_chemical_formula_sum \"Nb20 O50\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb20O50S\n_chemical_formula_sum \"Nb20 O50 S1\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n S S1 1.0 0.2795770097900001 0.47718150849999996 0.57984095173 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3db1cc2-0c27-4564-af31-d2284b2fd54e", "mp_id": "mp-1185716", "action_prompt": "Insert a W atom in the line between atoms at indices 0 and 27, and the inserted atom must be 3.80 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg16Al12V\n_chemical_formula_sum \"Mg16 Al12 V1\"\n_cell_length_a 9.00457005\n_cell_length_b 9.004570050000002\n_cell_length_c 9.00456959\n_cell_angle_alpha 108.85703769\n_cell_angle_beta 108.85703769\n_cell_angle_gamma 108.85703914999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.005812 0.005812000000000001 0.005812 1.0000\n Mg Mg2 1.0 0.995056 0.3463529999999998 0.9950559999999998 1.0000\n Mg Mg3 1.0 0.6809209999999999 0.28398699999999993 0.6809209999999999 1.0000\n Mg Mg4 1.0 0.4085099999999999 0.7079679999999999 0.40851 1.0000\n Mg Mg5 1.0 0.315978 0.9982180000000002 0.598831 1.0000\n Mg Mg6 1.0 0.40850999999999993 0.40850999999999993 0.7079679999999999 1.0000\n Mg Mg7 1.0 0.998218 0.598831 0.315978 1.0000\n Mg Mg8 1.0 0.995056 0.995056 0.346353 1.0000\n Mg Mg9 1.0 0.28398699999999993 0.680921 0.6809209999999999 1.0000\n Mg Mg10 1.0 0.5988310000000001 0.31597800000000015 0.998218 1.0000\n Mg Mg11 1.0 0.998218 0.315978 0.598831 1.0000\n Mg Mg12 1.0 0.680921 0.680921 0.283987 1.0000\n Mg Mg13 1.0 0.34635299999999986 0.9950559999999998 0.9950559999999998 1.0000\n Mg Mg14 1.0 0.315978 0.5988310000000001 0.998218 1.0000\n Mg Mg15 1.0 0.7079679999999998 0.40851 0.40851 1.0000\n Mg Mg16 1.0 0.598831 0.9982180000000002 0.315978 1.0000\n Al Al1 1.0 0.360684 0.172464 0.360684 1.0000\n Al Al2 1.0 0.18642199999999987 0.81251 0.186422 1.0000\n Al Al3 1.0 0.632617 0.9962240000000001 0.8134129999999999 1.0000\n Al Al4 1.0 0.8134130000000002 0.632617 0.996224 1.0000\n Al Al5 1.0 0.172464 0.360684 0.360684 1.0000\n Al Al6 1.0 0.632617 0.813413 0.996224 1.0000\n Al Al7 1.0 0.81251 0.186422 0.186422 1.0000\n Al Al8 1.0 0.18642200000000003 0.186422 0.81251 1.0000\n Al Al9 1.0 0.996224 0.813413 0.632617 1.0000\n Al Al10 1.0 0.36068399999999995 0.3606839999999999 0.17246399999999995 1.0000\n Al Al11 1.0 0.996224 0.632617 0.8134129999999999 1.0000\n Al Al12 1.0 0.813413 0.9962240000000001 0.632617 1.0000\n V V1 1.0 0.6971739999999998 0.697174 0.697174 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg16Al12VW\n_chemical_formula_sum \"Mg16 Al12 V1 W1\"\n_cell_length_a 9.00457005\n_cell_length_b 9.004570050000002\n_cell_length_c 9.00456959\n_cell_angle_alpha 108.85703769\n_cell_angle_beta 108.85703769\n_cell_angle_gamma 108.85703914999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.005812 0.005812000000000001 0.005812 1.0000\n Mg Mg2 1.0 0.995056 0.3463529999999998 0.9950559999999998 1.0000\n Mg Mg3 1.0 0.6809209999999999 0.28398699999999993 0.6809209999999999 1.0000\n Mg Mg4 1.0 0.4085099999999999 0.7079679999999999 0.40851 1.0000\n Mg Mg5 1.0 0.315978 0.9982180000000002 0.598831 1.0000\n Mg Mg6 1.0 0.40850999999999993 0.40850999999999993 0.7079679999999999 1.0000\n Mg Mg7 1.0 0.998218 0.598831 0.315978 1.0000\n Mg Mg8 1.0 0.995056 0.995056 0.346353 1.0000\n Mg Mg9 1.0 0.28398699999999993 0.680921 0.6809209999999999 1.0000\n Mg Mg10 1.0 0.5988310000000001 0.31597800000000015 0.998218 1.0000\n Mg Mg11 1.0 0.998218 0.315978 0.598831 1.0000\n Mg Mg12 1.0 0.680921 0.680921 0.283987 1.0000\n Mg Mg13 1.0 0.34635299999999986 0.9950559999999998 0.9950559999999998 1.0000\n Mg Mg14 1.0 0.315978 0.5988310000000001 0.998218 1.0000\n Mg Mg15 1.0 0.7079679999999998 0.40851 0.40851 1.0000\n Mg Mg16 1.0 0.598831 0.9982180000000002 0.315978 1.0000\n Al Al1 1.0 0.360684 0.172464 0.360684 1.0000\n Al Al2 1.0 0.18642199999999987 0.81251 0.186422 1.0000\n Al Al3 1.0 0.632617 0.9962240000000001 0.8134129999999999 1.0000\n Al Al4 1.0 0.8134130000000002 0.632617 0.996224 1.0000\n Al Al5 1.0 0.172464 0.360684 0.360684 1.0000\n Al Al6 1.0 0.632617 0.813413 0.996224 1.0000\n Al Al7 1.0 0.81251 0.186422 0.186422 1.0000\n Al Al8 1.0 0.18642200000000003 0.186422 0.81251 1.0000\n Al Al9 1.0 0.996224 0.813413 0.632617 1.0000\n Al Al10 1.0 0.36068399999999995 0.3606839999999999 0.17246399999999995 1.0000\n Al Al11 1.0 0.996224 0.632617 0.8134129999999999 1.0000\n Al Al12 1.0 0.813413 0.9962240000000001 0.632617 1.0000\n V V1 1.0 0.6971739999999998 0.697174 0.697174 1.0000\n W W1 1.0 0.391845278 0.47922893600000005 0.30542479 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7229b02c-4f03-4911-abe4-27fc00861d44", "mp_id": "mp-1212246", "action_prompt": "Insert a Zn atom in the line between atoms at indices 10 and 12, and the inserted atom must be 2.61 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho10In8Pt4\n_chemical_formula_sum \"Ho10 In8 Pt4\"\n_cell_length_a 3.60929981\n_cell_length_b 8.03796694\n_cell_length_c 18.09545145\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.11527821 0.41547096 1.0000\n Ho Ho2 1.0 0.0 0.88472179 0.58452904 1.0000\n Ho Ho3 1.0 0.0 0.38472179 0.91547096 1.0000\n Ho Ho4 1.0 0.0 0.61527821 0.08452904 1.0000\n Ho Ho5 1.0 0.0 0.24317838 0.22041026 1.0000\n Ho Ho6 1.0 0.0 0.75682162 0.77958974 1.0000\n Ho Ho7 1.0 0.0 0.25682162 0.72041026 1.0000\n Ho Ho8 1.0 0.0 0.74317838 0.27958974 1.0000\n Ho Ho9 1.0 0.0 0.0 0.0 1.0000\n Ho Ho10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n In In1 1.0 0.49999999999999994 0.42398076 0.35134055 1.0000\n In In2 1.0 0.49999999999999994 0.57601924 0.64865945 1.0000\n In In3 1.0 0.49999999999999994 0.07601924 0.85134055 1.0000\n In In4 1.0 0.49999999999999994 0.92398076 0.14865945 1.0000\n In In5 1.0 0.49999999999999994 0.28992803 0.06765888 1.0000\n In In6 1.0 0.49999999999999994 0.71007197 0.93234112 1.0000\n In In7 1.0 0.49999999999999994 0.21007197 0.56765888 1.0000\n In In8 1.0 0.49999999999999994 0.78992803 0.4323411200000001 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.02661255 0.30384386 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.97338745 0.69615614 1.0000\n Pt Pt3 1.0 0.49999999999999994 0.47338745 0.80384386 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.52661255 0.19615614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho10In8Pt4Zn\n_chemical_formula_sum \"Ho10 In8 Pt4 Zn1\"\n_cell_length_a 3.60929981\n_cell_length_b 8.03796694\n_cell_length_c 18.09545145\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.11527821 0.41547096 1.0000\n Ho Ho2 1.0 0.0 0.88472179 0.58452904 1.0000\n Ho Ho3 1.0 0.0 0.38472179 0.91547096 1.0000\n Ho Ho4 1.0 0.0 0.61527821 0.08452904 1.0000\n Ho Ho5 1.0 0.0 0.24317838 0.22041026 1.0000\n Ho Ho6 1.0 0.0 0.75682162 0.77958974 1.0000\n Ho Ho7 1.0 0.0 0.25682162 0.72041026 1.0000\n Ho Ho8 1.0 0.0 0.74317838 0.27958974 1.0000\n Ho Ho9 1.0 0.0 0.0 0.0 1.0000\n Ho Ho10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n In In1 1.0 0.49999999999999994 0.42398076 0.35134055 1.0000\n In In2 1.0 0.49999999999999994 0.57601924 0.64865945 1.0000\n In In3 1.0 0.49999999999999994 0.07601924 0.85134055 1.0000\n In In4 1.0 0.49999999999999994 0.92398076 0.14865945 1.0000\n In In5 1.0 0.49999999999999994 0.28992803 0.06765888 1.0000\n In In6 1.0 0.49999999999999994 0.71007197 0.93234112 1.0000\n In In7 1.0 0.49999999999999994 0.21007197 0.56765888 1.0000\n In In8 1.0 0.49999999999999994 0.78992803 0.4323411200000001 1.0000\n Pt Pt1 1.0 0.49999999999999994 0.02661255 0.30384386 1.0000\n Pt Pt2 1.0 0.49999999999999994 0.97338745 0.69615614 1.0000\n Pt Pt3 1.0 0.49999999999999994 0.47338745 0.80384386 1.0000\n Pt Pt4 1.0 0.49999999999999994 0.52661255 0.19615614 1.0000\n Zn Zn1 1.0 0.49999999999999994 0.32794338048 0.48934055000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79e9017e-64bb-45b2-97d8-f6294b78055c", "mp_id": "mp-1567262", "action_prompt": "Insert a Bk atom in the line between atoms at indices 0 and 21, and the inserted atom must be 2.65 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12Bk\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12 Bk1\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n Bk Bk1 1.0 0.42003851 0.5510849800000001 0.28723102 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "80e87ee2-0090-4b8b-9218-e90c477dc962", "mp_id": "mp-26157", "action_prompt": "Insert a Sm atom in the line between atoms at indices 66 and 67, and the inserted atom must be 6.75 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Sb4P16O48\n_chemical_formula_sum \"Li4 Sb4 P16 O48\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Sb4P16O48Sm\n_chemical_formula_sum \"Li4 Sb4 P16 O48 Sm1\"\n_cell_length_a 9.35226\n_cell_length_b 10.356422\n_cell_length_c 12.580853009999998\n_cell_angle_alpha 55.11360417\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.053729 0.13719199999999993 0.8899990000000002 1.0000\n Li Li2 1.0 0.553729 0.862808 0.610001 1.0000\n Li Li3 1.0 0.446271 0.13719200000000004 0.389999 1.0000\n Li Li4 1.0 0.946271 0.862808 0.11000100000000002 1.0000\n Sb Sb1 1.0 0.29725699999999994 0.811166 0.99238 1.0000\n Sb Sb2 1.0 0.20274299999999998 0.811166 0.49238 1.0000\n Sb Sb3 1.0 0.797257 0.18883400000000003 0.50762 1.0000\n Sb Sb4 1.0 0.7027429999999999 0.18883399999999995 0.00762 1.0000\n P P1 1.0 0.340846 0.2024349999999999 0.9639090000000001 1.0000\n P P2 1.0 0.505885 0.48811999999999994 0.7724870000000001 1.0000\n P P3 1.0 0.10803099999999999 0.7075509999999999 0.809749 1.0000\n P P4 1.0 0.005885 0.5118799999999999 0.727513 1.0000\n P P5 1.0 0.88765 0.8934339999999997 0.8486740000000002 1.0000\n P P6 1.0 0.38765 0.10656599999999995 0.651326 1.0000\n P P7 1.0 0.840846 0.797565 0.536091 1.0000\n P P8 1.0 0.6080309999999998 0.292449 0.690251 1.0000\n P P9 1.0 0.391969 0.707551 0.309749 1.0000\n P P10 1.0 0.15915399999999996 0.20243499999999995 0.46390900000000007 1.0000\n P P11 1.0 0.61235 0.8934339999999997 0.348674 1.0000\n P P12 1.0 0.11235 0.10656599999999997 0.15132600000000002 1.0000\n P P13 1.0 0.994115 0.4881200000000001 0.272487 1.0000\n P P14 1.0 0.8919689999999999 0.292449 0.190251 1.0000\n P P15 1.0 0.494115 0.51188 0.227513 1.0000\n P P16 1.0 0.659154 0.797565 0.036091000000000005 1.0000\n O O1 1.0 0.267231 0.11111899999999993 0.9210740000000001 1.0000\n O O2 1.0 0.659558 0.18702799999999997 0.827886 1.0000\n O O3 1.0 0.621935 0.42607100000000003 0.875637 1.0000\n O O4 1.0 0.363835 0.3811629999999998 0.8407410000000002 1.0000\n O O5 1.0 0.9663039999999998 0.34330700000000003 0.798848 1.0000\n O O6 1.0 0.20508799999999994 0.665601 0.920199 1.0000\n O O7 1.0 0.766623 0.7714739999999998 0.9507250000000003 1.0000\n O O8 1.0 0.519507 0.8608119999999996 0.9603910000000002 1.0000\n O O9 1.0 0.049551 0.5452319999999999 0.8342740000000001 1.0000\n O O10 1.0 0.9886959999999999 0.9380099999999998 0.9162450000000001 1.0000\n O O11 1.0 0.958694 0.7754769999999999 0.821486 1.0000\n O O12 1.0 0.549551 0.4547679999999999 0.665726 1.0000\n O O13 1.0 0.466304 0.6566929999999995 0.7011520000000002 1.0000\n O O14 1.0 0.863835 0.618837 0.659259 1.0000\n O O15 1.0 0.12193499999999999 0.5739289999999999 0.6243630000000001 1.0000\n O O16 1.0 0.312503 0.9770989999999999 0.7709670000000002 1.0000\n O O17 1.0 0.159558 0.8129720000000001 0.672114 1.0000\n O O18 1.0 0.8125029999999998 0.02290099999999996 0.729033 1.0000\n O O19 1.0 0.767231 0.8888809999999998 0.5789260000000002 1.0000\n O O20 1.0 0.458694 0.224523 0.678514 1.0000\n O O21 1.0 0.488696 0.06198999999999994 0.5837550000000001 1.0000\n O O22 1.0 0.294912 0.6656009999999999 0.42019900000000004 1.0000\n O O23 1.0 0.7333769999999997 0.7714739999999999 0.450725 1.0000\n O O24 1.0 0.9804929999999997 0.8608119999999998 0.46039100000000005 1.0000\n O O25 1.0 0.019507 0.13918800000000003 0.539609 1.0000\n O O26 1.0 0.266623 0.22852600000000006 0.549275 1.0000\n O O27 1.0 0.705088 0.33439900000000006 0.579801 1.0000\n O O28 1.0 0.511304 0.93801 0.416245 1.0000\n O O29 1.0 0.5413059999999998 0.7754769999999999 0.321486 1.0000\n O O30 1.0 0.23276899999999998 0.11111899999999997 0.421074 1.0000\n O O31 1.0 0.187497 0.9770990000000002 0.270967 1.0000\n O O32 1.0 0.840442 0.18702799999999992 0.32788600000000007 1.0000\n O O33 1.0 0.687497 0.02290099999999998 0.22903300000000001 1.0000\n O O34 1.0 0.878065 0.4260709999999999 0.375637 1.0000\n O O35 1.0 0.136165 0.381163 0.340741 1.0000\n O O36 1.0 0.533696 0.343307 0.298848 1.0000\n O O37 1.0 0.450449 0.5452319999999999 0.33427400000000007 1.0000\n O O38 1.0 0.041306 0.224523 0.178514 1.0000\n O O39 1.0 0.011304 0.06199 0.083755 1.0000\n O O40 1.0 0.9504489999999999 0.454768 0.165726 1.0000\n O O41 1.0 0.480493 0.13918800000000003 0.039609 1.0000\n O O42 1.0 0.23337699999999997 0.22852600000000003 0.049275 1.0000\n O O43 1.0 0.7949119999999998 0.33439900000000006 0.079801 1.0000\n O O44 1.0 0.033696 0.656693 0.201152 1.0000\n O O45 1.0 0.6361649999999999 0.618837 0.159259 1.0000\n O O46 1.0 0.378065 0.573929 0.124363 1.0000\n O O47 1.0 0.340442 0.8129720000000001 0.17211400000000002 1.0000\n O O48 1.0 0.732769 0.888881 0.078926 1.0000\n Sm Sm1 1.0 0.18061068799999988 0.5944902579999999 0.17773125700000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aac7ed3f-f040-407c-bc81-d9d10338b4c0", "mp_id": "mp-8876", "action_prompt": "Insert a Np atom in the line between atoms at indices 22 and 15, and the inserted atom must be 1.21 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Al6SO12\n_chemical_formula_sum \"Ca4 Al6 S1 O12\"\n_cell_length_a 7.87792826\n_cell_length_b 7.87792826\n_cell_length_c 7.87792826\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6465389999999996 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.646539 1.0000\n Ca Ca3 1.0 0.0 0.646539 0.0 1.0000\n Ca Ca4 1.0 0.35346099999999986 0.353461 0.353461 1.0000\n Al Al1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Al Al2 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Al Al3 1.0 0.75 0.4999999999999998 0.25 1.0000\n Al Al4 1.0 0.24999999999999992 0.4999999999999998 0.75 1.0000\n Al Al5 1.0 0.49999999999999994 0.75 0.25 1.0000\n Al Al6 1.0 0.49999999999999994 0.24999999999999983 0.75 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.708958 0.2785689999999999 0.27856900000000007 1.0000\n O O2 1.0 0.27856899999999996 0.7089579999999998 0.27856900000000007 1.0000\n O O3 1.0 0.2910420000000001 0.5696100000000001 0.5696100000000001 1.0000\n O O4 1.0 0.56961 0.56961 0.2910420000000001 1.0000\n O O5 1.0 0.43039 0.721431 0.0 1.0000\n O O6 1.0 0.0 0.721431 0.43039000000000005 1.0000\n O O7 1.0 0.56961 0.2910419999999999 0.5696100000000001 1.0000\n O O8 1.0 0.7214309999999998 2.989540663779033e-17 0.43039000000000005 1.0000\n O O9 1.0 0.43039000000000005 5.979081327558066e-17 0.7214310000000003 1.0000\n O O10 1.0 0.7214309999999998 0.43038999999999983 0.0 1.0000\n O O11 1.0 0.27856899999999996 0.2785689999999997 0.708958 1.0000\n O O12 1.0 2.81856596806622e-17 0.4303899999999999 0.7214310000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Al6SO12Np\n_chemical_formula_sum \"Ca4 Al6 S1 O12 Np1\"\n_cell_length_a 7.87792826\n_cell_length_b 7.87792826\n_cell_length_c 7.87792826\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6465389999999996 0.0 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.646539 1.0000\n Ca Ca3 1.0 0.0 0.646539 0.0 1.0000\n Ca Ca4 1.0 0.35346099999999986 0.353461 0.353461 1.0000\n Al Al1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Al Al2 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Al Al3 1.0 0.75 0.4999999999999998 0.25 1.0000\n Al Al4 1.0 0.24999999999999992 0.4999999999999998 0.75 1.0000\n Al Al5 1.0 0.49999999999999994 0.75 0.25 1.0000\n Al Al6 1.0 0.49999999999999994 0.24999999999999983 0.75 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.708958 0.2785689999999999 0.27856900000000007 1.0000\n O O2 1.0 0.27856899999999996 0.7089579999999998 0.27856900000000007 1.0000\n O O3 1.0 0.2910420000000001 0.5696100000000001 0.5696100000000001 1.0000\n O O4 1.0 0.56961 0.56961 0.2910420000000001 1.0000\n O O5 1.0 0.43039 0.721431 0.0 1.0000\n O O6 1.0 0.0 0.721431 0.43039000000000005 1.0000\n O O7 1.0 0.56961 0.2910419999999999 0.5696100000000001 1.0000\n O O8 1.0 0.7214309999999998 2.989540663779033e-17 0.43039000000000005 1.0000\n O O9 1.0 0.43039000000000005 5.979081327558066e-17 0.7214310000000003 1.0000\n O O10 1.0 0.7214309999999998 0.43038999999999983 0.0 1.0000\n O O11 1.0 0.27856899999999996 0.2785689999999997 0.708958 1.0000\n O O12 1.0 2.81856596806622e-17 0.4303899999999999 0.7214310000000003 1.0000\n Np Np1 1.0 0.06412811000000004 0.47375510899999995 0.6139377810000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ab8200e-d21d-47f3-9c9a-a902a431d0a1", "mp_id": "mp-1276479", "action_prompt": "Insert a Ra atom in the line between atoms at indices 23 and 19, and the inserted atom must be 2.25 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ni10O12\n_chemical_formula_sum \"Na2 Ni10 O12\"\n_cell_length_a 5.18668659\n_cell_length_b 5.186747049999999\n_cell_length_c 9.91314397\n_cell_angle_alpha 94.55001394\n_cell_angle_beta 94.54833658\n_cell_angle_gamma 119.34237754000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4174709999999999 0.084318 0.250081 1.0000\n Na Na2 1.0 0.9156909999999999 0.582539 0.749919 1.0000\n Ni Ni1 1.0 0.5008029999999998 0.49919099999999994 0.499994 1.0000\n Ni Ni2 1.0 0.332184 0.667825 2.9999999999999997e-06 1.0000\n Ni Ni3 1.0 0.8309089999999999 0.169057 0.500005 1.0000\n Ni Ni4 1.0 0.7455959999999998 0.750034 0.250214 1.0000\n Ni Ni5 1.0 0.24998499999999996 0.25442199999999987 0.749774 1.0000\n Ni Ni6 1.0 0.6645790000000001 0.335421 9e-06 1.0000\n Ni Ni7 1.0 0.1706339999999999 0.8293489999999999 0.49999800000000005 1.0000\n Ni Ni8 1.0 0.0030820000000000175 0.9969129999999999 7e-06 1.0000\n Ni Ni9 1.0 0.08857499999999988 0.419213 0.2501129999999999 1.0000\n Ni Ni10 1.0 0.580786 0.911424 0.74989 1.0000\n O O1 1.0 0.815565 0.4686169999999999 0.38570199999999993 1.0000\n O O2 1.0 0.301258 0.979877 0.886005 1.0000\n O O3 1.0 0.02013200000000002 0.698747 0.11398499999999999 1.0000\n O O4 1.0 0.5313639999999998 0.184426 0.614307 1.0000\n O O5 1.0 0.377403 0.399407 0.122773 1.0000\n O O6 1.0 0.874905 0.9066420000000001 0.617417 1.0000\n O O7 1.0 0.4580809999999999 0.770216 0.376982 1.0000\n O O8 1.0 0.9562689999999999 0.25900999999999996 0.8831039999999999 1.0000\n O O9 1.0 0.741008 0.04373899999999999 0.11688399999999999 1.0000\n O O10 1.0 0.22978799999999996 0.541924 0.6230119999999999 1.0000\n O O11 1.0 0.09332699999999998 0.125087 0.382599 1.0000\n O O12 1.0 0.600603 0.622605 0.877222 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ni10O12Ra\n_chemical_formula_sum \"Na2 Ni10 O12 Ra1\"\n_cell_length_a 5.18668659\n_cell_length_b 5.186747049999999\n_cell_length_c 9.91314397\n_cell_angle_alpha 94.55001394\n_cell_angle_beta 94.54833658\n_cell_angle_gamma 119.34237754000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.4174709999999999 0.084318 0.250081 1.0000\n Na Na2 1.0 0.9156909999999999 0.582539 0.749919 1.0000\n Ni Ni1 1.0 0.5008029999999998 0.49919099999999994 0.499994 1.0000\n Ni Ni2 1.0 0.332184 0.667825 2.9999999999999997e-06 1.0000\n Ni Ni3 1.0 0.8309089999999999 0.169057 0.500005 1.0000\n Ni Ni4 1.0 0.7455959999999998 0.750034 0.250214 1.0000\n Ni Ni5 1.0 0.24998499999999996 0.25442199999999987 0.749774 1.0000\n Ni Ni6 1.0 0.6645790000000001 0.335421 9e-06 1.0000\n Ni Ni7 1.0 0.1706339999999999 0.8293489999999999 0.49999800000000005 1.0000\n Ni Ni8 1.0 0.0030820000000000175 0.9969129999999999 7e-06 1.0000\n Ni Ni9 1.0 0.08857499999999988 0.419213 0.2501129999999999 1.0000\n Ni Ni10 1.0 0.580786 0.911424 0.74989 1.0000\n O O1 1.0 0.815565 0.4686169999999999 0.38570199999999993 1.0000\n O O2 1.0 0.301258 0.979877 0.886005 1.0000\n O O3 1.0 0.02013200000000002 0.698747 0.11398499999999999 1.0000\n O O4 1.0 0.5313639999999998 0.184426 0.614307 1.0000\n O O5 1.0 0.377403 0.399407 0.122773 1.0000\n O O6 1.0 0.874905 0.9066420000000001 0.617417 1.0000\n O O7 1.0 0.4580809999999999 0.770216 0.376982 1.0000\n O O8 1.0 0.9562689999999999 0.25900999999999996 0.8831039999999999 1.0000\n O O9 1.0 0.741008 0.04373899999999999 0.11688399999999999 1.0000\n O O10 1.0 0.22978799999999996 0.541924 0.6230119999999999 1.0000\n O O11 1.0 0.09332699999999998 0.125087 0.382599 1.0000\n O O12 1.0 0.600603 0.622605 0.877222 1.0000\n Ra Ra1 1.0 0.8488578679999998 0.36881569 0.881327636 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6dd37275-a053-4a3e-9552-ca75188598f5", "mp_id": "mp-23662", "action_prompt": "Insert a Ti atom in the line between atoms at indices 34 and 5, and the inserted atom must be 2.47 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8B8H32O32\n_chemical_formula_sum \"Li8 B8 H32 O32\"\n_cell_length_a 7.844409\n_cell_length_b 8.634831\n_cell_length_c 9.266105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.372165 0.374282 0.301254 1.0000\n Li Li2 1.0 0.8721650000000003 0.125718 0.6987460000000002 1.0000\n Li Li3 1.0 0.6278350000000004 0.8742819999999997 0.198746 1.0000\n Li Li4 1.0 0.1278350000000001 0.625718 0.801254 1.0000\n Li Li5 1.0 0.6278350000000004 0.625718 0.6987460000000002 1.0000\n Li Li6 1.0 0.1278350000000001 0.8742819999999997 0.301254 1.0000\n Li Li7 1.0 0.372165 0.125718 0.801254 1.0000\n Li Li8 1.0 0.8721650000000003 0.374282 0.198746 1.0000\n B B1 1.0 0.671718 0.159663 0.4087910000000002 1.0000\n B B2 1.0 0.171718 0.340337 0.5912090000000001 1.0000\n B B3 1.0 0.3282820000000002 0.6596629999999999 0.091209 1.0000\n B B4 1.0 0.828282 0.840337 0.9087910000000001 1.0000\n B B5 1.0 0.3282820000000002 0.840337 0.5912090000000001 1.0000\n B B6 1.0 0.828282 0.6596629999999999 0.4087910000000002 1.0000\n B B7 1.0 0.671718 0.340337 0.9087910000000001 1.0000\n B B8 1.0 0.171718 0.159663 0.091209 1.0000\n H H1 1.0 0.9230560000000003 0.212999 0.42734800000000006 1.0000\n H H2 1.0 0.423056 0.28700099999999984 0.572652 1.0000\n H H3 1.0 0.076944 0.712999 0.07265200000000001 1.0000\n H H4 1.0 0.5769440000000003 0.7870009999999998 0.9273480000000001 1.0000\n H H5 1.0 0.076944 0.7870009999999998 0.572652 1.0000\n H H6 1.0 0.5769440000000003 0.712999 0.42734800000000006 1.0000\n H H7 1.0 0.9230560000000003 0.28700099999999984 0.9273480000000001 1.0000\n H H8 1.0 0.423056 0.212999 0.07265200000000001 1.0000\n H H9 1.0 0.9836590000000003 0.11538299999999996 0.24453600000000003 1.0000\n H H10 1.0 0.48365900000000017 0.384617 0.7554640000000004 1.0000\n H H11 1.0 0.016341000000000005 0.615383 0.255464 1.0000\n H H12 1.0 0.516341 0.8846169999999997 0.744536 1.0000\n H H13 1.0 0.016341000000000005 0.8846169999999997 0.7554640000000004 1.0000\n H H14 1.0 0.516341 0.615383 0.24453600000000003 1.0000\n H H15 1.0 0.9836590000000003 0.384617 0.744536 1.0000\n H H16 1.0 0.48365900000000017 0.11538299999999996 0.255464 1.0000\n H H17 1.0 0.104881 0.46962199999999993 0.413572 1.0000\n H H18 1.0 0.6048810000000003 0.030378 0.586428 1.0000\n H H19 1.0 0.8951190000000003 0.9696219999999999 0.08642800000000002 1.0000\n H H20 1.0 0.395119 0.530378 0.9135720000000002 1.0000\n H H21 1.0 0.8951190000000003 0.530378 0.586428 1.0000\n H H22 1.0 0.395119 0.9696219999999999 0.413572 1.0000\n H H23 1.0 0.104881 0.030378 0.9135720000000002 1.0000\n H H24 1.0 0.6048810000000003 0.46962199999999993 0.08642800000000002 1.0000\n H H25 1.0 0.642574 0.38842899999999986 0.468229 1.0000\n H H26 1.0 0.1425740000000001 0.111571 0.5317710000000001 1.0000\n H H27 1.0 0.3574260000000002 0.888429 0.03177100000000001 1.0000\n H H28 1.0 0.8574260000000004 0.6115709999999998 0.968229 1.0000\n H H29 1.0 0.3574260000000002 0.6115709999999998 0.5317710000000001 1.0000\n H H30 1.0 0.8574260000000004 0.888429 0.468229 1.0000\n H H31 1.0 0.642574 0.111571 0.968229 1.0000\n H H32 1.0 0.1425740000000001 0.38842899999999986 0.03177100000000001 1.0000\n O O1 1.0 0.839132 0.205868 0.346171 1.0000\n O O2 1.0 0.339132 0.294132 0.653829 1.0000\n O O3 1.0 0.160868 0.7058679999999997 0.153829 1.0000\n O O4 1.0 0.660868 0.794132 0.8461710000000002 1.0000\n O O5 1.0 0.160868 0.794132 0.653829 1.0000\n O O6 1.0 0.660868 0.7058679999999997 0.346171 1.0000\n O O7 1.0 0.839132 0.294132 0.8461710000000002 1.0000\n O O8 1.0 0.339132 0.205868 0.153829 1.0000\n O O9 1.0 0.570054 0.05834399999999999 0.314132 1.0000\n O O10 1.0 0.070054 0.441656 0.685868 1.0000\n O O11 1.0 0.42994600000000016 0.558344 0.185868 1.0000\n O O12 1.0 0.929946 0.941656 0.8141320000000002 1.0000\n O O13 1.0 0.42994600000000016 0.941656 0.685868 1.0000\n O O14 1.0 0.929946 0.558344 0.314132 1.0000\n O O15 1.0 0.570054 0.441656 0.8141320000000002 1.0000\n O O16 1.0 0.070054 0.05834399999999999 0.185868 1.0000\n O O17 1.0 0.7101360000000003 0.07509699999999997 0.5442560000000001 1.0000\n O O18 1.0 0.21013600000000007 0.424903 0.45574400000000004 1.0000\n O O19 1.0 0.2898640000000002 0.575097 0.955744 1.0000\n O O20 1.0 0.7898640000000003 0.9249029999999997 0.044256 1.0000\n O O21 1.0 0.2898640000000002 0.9249029999999997 0.45574400000000004 1.0000\n O O22 1.0 0.7898640000000003 0.575097 0.5442560000000001 1.0000\n O O23 1.0 0.7101360000000003 0.424903 0.044256 1.0000\n O O24 1.0 0.21013600000000007 0.07509699999999997 0.955744 1.0000\n O O25 1.0 0.567719 0.30470499999999995 0.43337700000000007 1.0000\n O O26 1.0 0.06771900000000004 0.195295 0.566623 1.0000\n O O27 1.0 0.4322810000000002 0.804705 0.06662300000000003 1.0000\n O O28 1.0 0.9322810000000001 0.6952949999999997 0.933377 1.0000\n O O29 1.0 0.4322810000000002 0.6952949999999997 0.566623 1.0000\n O O30 1.0 0.9322810000000001 0.804705 0.43337700000000007 1.0000\n O O31 1.0 0.567719 0.195295 0.933377 1.0000\n O O32 1.0 0.06771900000000004 0.30470499999999995 0.06662300000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8B8H32O32Ti\n_chemical_formula_sum \"Li8 B8 H32 O32 Ti1\"\n_cell_length_a 7.844409\n_cell_length_b 8.634831\n_cell_length_c 9.266105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.372165 0.374282 0.301254 1.0000\n Li Li2 1.0 0.8721650000000003 0.125718 0.6987460000000002 1.0000\n Li Li3 1.0 0.6278350000000004 0.8742819999999997 0.198746 1.0000\n Li Li4 1.0 0.1278350000000001 0.625718 0.801254 1.0000\n Li Li5 1.0 0.6278350000000004 0.625718 0.6987460000000002 1.0000\n Li Li6 1.0 0.1278350000000001 0.8742819999999997 0.301254 1.0000\n Li Li7 1.0 0.372165 0.125718 0.801254 1.0000\n Li Li8 1.0 0.8721650000000003 0.374282 0.198746 1.0000\n B B1 1.0 0.671718 0.159663 0.4087910000000002 1.0000\n B B2 1.0 0.171718 0.340337 0.5912090000000001 1.0000\n B B3 1.0 0.3282820000000002 0.6596629999999999 0.091209 1.0000\n B B4 1.0 0.828282 0.840337 0.9087910000000001 1.0000\n B B5 1.0 0.3282820000000002 0.840337 0.5912090000000001 1.0000\n B B6 1.0 0.828282 0.6596629999999999 0.4087910000000002 1.0000\n B B7 1.0 0.671718 0.340337 0.9087910000000001 1.0000\n B B8 1.0 0.171718 0.159663 0.091209 1.0000\n H H1 1.0 0.9230560000000003 0.212999 0.42734800000000006 1.0000\n H H2 1.0 0.423056 0.28700099999999984 0.572652 1.0000\n H H3 1.0 0.076944 0.712999 0.07265200000000001 1.0000\n H H4 1.0 0.5769440000000003 0.7870009999999998 0.9273480000000001 1.0000\n H H5 1.0 0.076944 0.7870009999999998 0.572652 1.0000\n H H6 1.0 0.5769440000000003 0.712999 0.42734800000000006 1.0000\n H H7 1.0 0.9230560000000003 0.28700099999999984 0.9273480000000001 1.0000\n H H8 1.0 0.423056 0.212999 0.07265200000000001 1.0000\n H H9 1.0 0.9836590000000003 0.11538299999999996 0.24453600000000003 1.0000\n H H10 1.0 0.48365900000000017 0.384617 0.7554640000000004 1.0000\n H H11 1.0 0.016341000000000005 0.615383 0.255464 1.0000\n H H12 1.0 0.516341 0.8846169999999997 0.744536 1.0000\n H H13 1.0 0.016341000000000005 0.8846169999999997 0.7554640000000004 1.0000\n H H14 1.0 0.516341 0.615383 0.24453600000000003 1.0000\n H H15 1.0 0.9836590000000003 0.384617 0.744536 1.0000\n H H16 1.0 0.48365900000000017 0.11538299999999996 0.255464 1.0000\n H H17 1.0 0.104881 0.46962199999999993 0.413572 1.0000\n H H18 1.0 0.6048810000000003 0.030378 0.586428 1.0000\n H H19 1.0 0.8951190000000003 0.9696219999999999 0.08642800000000002 1.0000\n H H20 1.0 0.395119 0.530378 0.9135720000000002 1.0000\n H H21 1.0 0.8951190000000003 0.530378 0.586428 1.0000\n H H22 1.0 0.395119 0.9696219999999999 0.413572 1.0000\n H H23 1.0 0.104881 0.030378 0.9135720000000002 1.0000\n H H24 1.0 0.6048810000000003 0.46962199999999993 0.08642800000000002 1.0000\n H H25 1.0 0.642574 0.38842899999999986 0.468229 1.0000\n H H26 1.0 0.1425740000000001 0.111571 0.5317710000000001 1.0000\n H H27 1.0 0.3574260000000002 0.888429 0.03177100000000001 1.0000\n H H28 1.0 0.8574260000000004 0.6115709999999998 0.968229 1.0000\n H H29 1.0 0.3574260000000002 0.6115709999999998 0.5317710000000001 1.0000\n H H30 1.0 0.8574260000000004 0.888429 0.468229 1.0000\n H H31 1.0 0.642574 0.111571 0.968229 1.0000\n H H32 1.0 0.1425740000000001 0.38842899999999986 0.03177100000000001 1.0000\n O O1 1.0 0.839132 0.205868 0.346171 1.0000\n O O2 1.0 0.339132 0.294132 0.653829 1.0000\n O O3 1.0 0.160868 0.7058679999999997 0.153829 1.0000\n O O4 1.0 0.660868 0.794132 0.8461710000000002 1.0000\n O O5 1.0 0.160868 0.794132 0.653829 1.0000\n O O6 1.0 0.660868 0.7058679999999997 0.346171 1.0000\n O O7 1.0 0.839132 0.294132 0.8461710000000002 1.0000\n O O8 1.0 0.339132 0.205868 0.153829 1.0000\n O O9 1.0 0.570054 0.05834399999999999 0.314132 1.0000\n O O10 1.0 0.070054 0.441656 0.685868 1.0000\n O O11 1.0 0.42994600000000016 0.558344 0.185868 1.0000\n O O12 1.0 0.929946 0.941656 0.8141320000000002 1.0000\n O O13 1.0 0.42994600000000016 0.941656 0.685868 1.0000\n O O14 1.0 0.929946 0.558344 0.314132 1.0000\n O O15 1.0 0.570054 0.441656 0.8141320000000002 1.0000\n O O16 1.0 0.070054 0.05834399999999999 0.185868 1.0000\n O O17 1.0 0.7101360000000003 0.07509699999999997 0.5442560000000001 1.0000\n O O18 1.0 0.21013600000000007 0.424903 0.45574400000000004 1.0000\n O O19 1.0 0.2898640000000002 0.575097 0.955744 1.0000\n O O20 1.0 0.7898640000000003 0.9249029999999997 0.044256 1.0000\n O O21 1.0 0.2898640000000002 0.9249029999999997 0.45574400000000004 1.0000\n O O22 1.0 0.7898640000000003 0.575097 0.5442560000000001 1.0000\n O O23 1.0 0.7101360000000003 0.424903 0.044256 1.0000\n O O24 1.0 0.21013600000000007 0.07509699999999997 0.955744 1.0000\n O O25 1.0 0.567719 0.30470499999999995 0.43337700000000007 1.0000\n O O26 1.0 0.06771900000000004 0.195295 0.566623 1.0000\n O O27 1.0 0.4322810000000002 0.804705 0.06662300000000003 1.0000\n O O28 1.0 0.9322810000000001 0.6952949999999997 0.933377 1.0000\n O O29 1.0 0.4322810000000002 0.6952949999999997 0.566623 1.0000\n O O30 1.0 0.9322810000000001 0.804705 0.43337700000000007 1.0000\n O O31 1.0 0.567719 0.195295 0.933377 1.0000\n O O32 1.0 0.06771900000000004 0.30470499999999995 0.06662300000000003 1.0000\n Ti Ti1 1.0 0.5981800920000002 0.9327254199999998 0.16956566200000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fdbf6db9-5030-4930-b1af-6692f79d3a7c", "mp_id": "mp-29127", "action_prompt": "Insert a Rb atom in the line between atoms at indices 0 and 5, and the inserted atom must be 1.46 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi2Te4Br8\n_chemical_formula_sum \"Bi2 Te4 Br8\"\n_cell_length_a 7.514459\n_cell_length_b 8.04406023\n_cell_length_c 9.36347189\n_cell_angle_alpha 91.57138378999998\n_cell_angle_beta 102.75868788\n_cell_angle_gamma 94.76176305\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.287461 0.08481300000000004 0.612836 1.0000\n Bi Bi2 1.0 0.712539 0.915187 0.38716399999999984 1.0000\n Te Te1 1.0 0.884069 0.547282 0.801923 1.0000\n Te Te2 1.0 0.11593099999999999 0.452718 0.198077 1.0000\n Te Te3 1.0 0.7817969999999997 0.358869 0.011519 1.0000\n Te Te4 1.0 0.21820299999999995 0.641131 0.988481 1.0000\n Br Br1 1.0 0.542309 0.589262 0.3111759999999999 1.0000\n Br Br2 1.0 0.457691 0.410738 0.688824 1.0000\n Br Br3 1.0 0.7910419999999997 0.929448 0.11861599999999997 1.0000\n Br Br4 1.0 0.2089579999999999 0.07055200000000005 0.8813839999999998 1.0000\n Br Br5 1.0 0.617944 0.933816 0.697295 1.0000\n Br Br6 1.0 0.382056 0.066184 0.302705 1.0000\n Br Br7 1.0 0.052957999999999984 0.756794 0.540262 1.0000\n Br Br8 1.0 0.9470419999999998 0.243206 0.459738 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi2Te4Br8Rb\n_chemical_formula_sum \"Bi2 Te4 Br8 Rb1\"\n_cell_length_a 7.514459\n_cell_length_b 8.04406023\n_cell_length_c 9.36347189\n_cell_angle_alpha 91.57138378999998\n_cell_angle_beta 102.75868788\n_cell_angle_gamma 94.76176305\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.287461 0.08481300000000004 0.612836 1.0000\n Bi Bi2 1.0 0.712539 0.915187 0.38716399999999984 1.0000\n Te Te1 1.0 0.884069 0.547282 0.801923 1.0000\n Te Te2 1.0 0.11593099999999999 0.452718 0.198077 1.0000\n Te Te3 1.0 0.7817969999999997 0.358869 0.011519 1.0000\n Te Te4 1.0 0.21820299999999995 0.641131 0.988481 1.0000\n Br Br1 1.0 0.542309 0.589262 0.3111759999999999 1.0000\n Br Br2 1.0 0.457691 0.410738 0.688824 1.0000\n Br Br3 1.0 0.7910419999999997 0.929448 0.11861599999999997 1.0000\n Br Br4 1.0 0.2089579999999999 0.07055200000000005 0.8813839999999998 1.0000\n Br Br5 1.0 0.617944 0.933816 0.697295 1.0000\n Br Br6 1.0 0.382056 0.066184 0.302705 1.0000\n Br Br7 1.0 0.052957999999999984 0.756794 0.540262 1.0000\n Br Br8 1.0 0.9470419999999998 0.243206 0.459738 1.0000\n Rb Rb1 1.0 0.26986946800000006 0.22611777200000002 0.7082498300000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6dd0ecc0-21fd-47de-bf60-6796695fd0bc", "mp_id": "mp-1219592", "action_prompt": "Insert a Cs atom in the line between atoms at indices 13 and 8, and the inserted atom must be 3.32 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8Cl2O11\n_chemical_formula_sum \"Sb8 Cl2 O11\"\n_cell_length_a 4.215232\n_cell_length_b 9.16309455\n_cell_length_c 11.47414414\n_cell_angle_alpha 82.3210295\n_cell_angle_beta 86.84209477\n_cell_angle_gamma 79.9924929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.682826 0.5238089999999999 0.8620910000000003 1.0000\n Sb Sb2 1.0 0.31717400000000007 0.476191 0.137909 1.0000\n Sb Sb3 1.0 0.279252 0.05251799999999999 0.681913 1.0000\n Sb Sb4 1.0 0.720748 0.9474820000000002 0.318087 1.0000\n Sb Sb5 1.0 0.8660250000000003 0.859509 0.9373520000000001 1.0000\n Sb Sb6 1.0 0.133975 0.140491 0.062648 1.0000\n Sb Sb7 1.0 0.24011600000000002 0.44697100000000006 0.650832 1.0000\n Sb Sb8 1.0 0.759884 0.553029 0.349168 1.0000\n Cl Cl1 1.0 0.9212980000000004 0.18976599999999996 0.5158600000000001 1.0000\n Cl Cl2 1.0 0.0787019999999999 0.8102340000000001 0.48414 1.0000\n O O1 1.0 0.7310220000000001 0.486549 0.693469 1.0000\n O O2 1.0 0.26897800000000005 0.513451 0.306531 1.0000\n O O3 1.0 0.198873 0.5372990000000001 0.80579 1.0000\n O O4 1.0 0.801127 0.4627009999999999 0.19421 1.0000\n O O5 1.0 0.917524 0.998311 0.789834 1.0000\n O O6 1.0 0.08247599999999998 0.001688999999999988 0.21016600000000005 1.0000\n O O7 1.0 0.5860549999999999 0.747664 0.859123 1.0000\n O O8 1.0 0.413945 0.252336 0.140877 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.28602099999999997 0.243108 0.7440390000000002 1.0000\n O O11 1.0 0.713979 0.756892 0.255961 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8Cl2O11Cs\n_chemical_formula_sum \"Sb8 Cl2 O11 Cs1\"\n_cell_length_a 4.215232\n_cell_length_b 9.16309455\n_cell_length_c 11.47414414\n_cell_angle_alpha 82.3210295\n_cell_angle_beta 86.84209477\n_cell_angle_gamma 79.9924929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.682826 0.5238089999999999 0.8620910000000003 1.0000\n Sb Sb2 1.0 0.31717400000000007 0.476191 0.137909 1.0000\n Sb Sb3 1.0 0.279252 0.05251799999999999 0.681913 1.0000\n Sb Sb4 1.0 0.720748 0.9474820000000002 0.318087 1.0000\n Sb Sb5 1.0 0.8660250000000003 0.859509 0.9373520000000001 1.0000\n Sb Sb6 1.0 0.133975 0.140491 0.062648 1.0000\n Sb Sb7 1.0 0.24011600000000002 0.44697100000000006 0.650832 1.0000\n Sb Sb8 1.0 0.759884 0.553029 0.349168 1.0000\n Cl Cl1 1.0 0.9212980000000004 0.18976599999999996 0.5158600000000001 1.0000\n Cl Cl2 1.0 0.0787019999999999 0.8102340000000001 0.48414 1.0000\n O O1 1.0 0.7310220000000001 0.486549 0.693469 1.0000\n O O2 1.0 0.26897800000000005 0.513451 0.306531 1.0000\n O O3 1.0 0.198873 0.5372990000000001 0.80579 1.0000\n O O4 1.0 0.801127 0.4627009999999999 0.19421 1.0000\n O O5 1.0 0.917524 0.998311 0.789834 1.0000\n O O6 1.0 0.08247599999999998 0.001688999999999988 0.21016600000000005 1.0000\n O O7 1.0 0.5860549999999999 0.747664 0.859123 1.0000\n O O8 1.0 0.413945 0.252336 0.140877 1.0000\n O O9 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O10 1.0 0.28602099999999997 0.243108 0.7440390000000002 1.0000\n O O11 1.0 0.713979 0.756892 0.255961 1.0000\n Cs Cs1 1.0 0.8966629450000002 0.24571767499999994 0.4499217500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0253c444-d4d7-436c-9215-bd1174833983", "mp_id": "mp-627632", "action_prompt": "Insert a N atom in the line between atoms at indices 49 and 17, and the inserted atom must be 4.14 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si16H8O36\n_chemical_formula_sum \"Si16 H8 O36\"\n_cell_length_a 7.61883303\n_cell_length_b 7.618833030000001\n_cell_length_c 15.73186293\n_cell_angle_alpha 76.02641733\n_cell_angle_beta 76.02641733\n_cell_angle_gamma 89.99807501000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.330616 0.669384 0.25 1.0000\n Si Si2 1.0 0.919161 0.080839 0.25 1.0000\n Si Si3 1.0 0.08083899999999995 0.9191610000000006 0.7500000000000001 1.0000\n Si Si4 1.0 0.669384 0.3306159999999999 0.7500000000000001 1.0000\n Si Si5 1.0 0.33083 0.08163999999999999 0.249034 1.0000\n Si Si6 1.0 0.91836 0.66917 0.250966 1.0000\n Si Si7 1.0 0.08164000000000005 0.33083000000000007 0.749034 1.0000\n Si Si8 1.0 0.6691699999999999 0.9183599999999998 0.7509660000000004 1.0000\n Si Si9 1.0 0.697754 0.24892200000000006 0.104374 1.0000\n Si Si10 1.0 0.698527 0.6541580000000004 0.102965 1.0000\n Si Si11 1.0 0.3014729999999996 0.3458419999999998 0.8970350000000004 1.0000\n Si Si12 1.0 0.30224600000000007 0.7510780000000004 0.895626 1.0000\n Si Si13 1.0 0.751078 0.3022460000000002 0.395626 1.0000\n Si Si14 1.0 0.345842 0.301473 0.397035 1.0000\n Si Si15 1.0 0.654158 0.6985270000000003 0.602965 1.0000\n Si Si16 1.0 0.24892199999999995 0.6977539999999999 0.604374 1.0000\n H H1 1.0 0.772512 0.23839499999999997 0.955474 1.0000\n H H2 1.0 0.7406079999999997 0.944358 0.019013 1.0000\n H H3 1.0 0.25939199999999996 0.055641999999999914 0.9809870000000002 1.0000\n H H4 1.0 0.2274879999999999 0.7616050000000003 0.044526 1.0000\n H H5 1.0 0.7616050000000001 0.22748800000000013 0.544526 1.0000\n H H6 1.0 0.05564200000000001 0.2593920000000002 0.480987 1.0000\n H H7 1.0 0.9443579999999999 0.7406080000000003 0.519013 1.0000\n H H8 1.0 0.2383949999999999 0.7725120000000003 0.455474 1.0000\n O O1 1.0 0.742279 0.160933 0.016233 1.0000\n O O2 1.0 0.744005 0.817502 0.013181 1.0000\n O O3 1.0 0.2559949999999998 0.18249799999999985 0.9868190000000003 1.0000\n O O4 1.0 0.2577209999999999 0.8390659999999999 0.983767 1.0000\n O O5 1.0 0.839067 0.257721 0.483767 1.0000\n O O6 1.0 0.18249800000000002 0.255995 0.486819 1.0000\n O O7 1.0 0.8175020000000001 0.744005 0.513181 1.0000\n O O8 1.0 0.160933 0.742279 0.516233 1.0000\n O O9 1.0 0.17829899999999987 0.841911 0.66406 1.0000\n O O10 1.0 0.6585919999999994 0.49142899999999995 0.663474 1.0000\n O O11 1.0 0.3414079999999998 0.5085710000000002 0.336526 1.0000\n O O12 1.0 0.821701 0.15808900000000006 0.3359400000000002 1.0000\n O O13 1.0 0.1757619999999999 0.49339199999999994 0.662417 1.0000\n O O14 1.0 0.6543719999999996 0.8425209999999999 0.6651960000000003 1.0000\n O O15 1.0 0.345628 0.15747899999999998 0.33480400000000005 1.0000\n O O16 1.0 0.8242379999999999 0.506608 0.3375830000000002 1.0000\n O O17 1.0 0.158089 0.821701 0.83594 1.0000\n O O18 1.0 0.5085709999999998 0.3414079999999999 0.8365260000000002 1.0000\n O O19 1.0 0.49142899999999995 0.658592 0.163474 1.0000\n O O20 1.0 0.841911 0.1782990000000001 0.16406 1.0000\n O O21 1.0 0.15747900000000006 0.345628 0.834804 1.0000\n O O22 1.0 0.506608 0.8242380000000006 0.837583 1.0000\n O O23 1.0 0.49339199999999983 0.17576199999999997 0.16241700000000006 1.0000\n O O24 1.0 0.842521 0.6543720000000003 0.165196 1.0000\n O O25 1.0 0.5330919999999999 0.28562600000000016 0.430822 1.0000\n O O26 1.0 0.466908 0.7143740000000003 0.569178 1.0000\n O O27 1.0 0.7143739999999996 0.466908 0.069178 1.0000\n O O28 1.0 0.2856259999999998 0.533092 0.930822 1.0000\n O O29 1.0 0.8615859999999999 0.3470749999999999 0.7778920000000004 1.0000\n O O30 1.0 0.8626299999999999 0.8744260000000001 0.775724 1.0000\n O O31 1.0 0.13737 0.12557400000000007 0.224276 1.0000\n O O32 1.0 0.13841399999999987 0.6529249999999999 0.22210800000000008 1.0000\n O O33 1.0 0.6529249999999995 0.13841400000000015 0.722108 1.0000\n O O34 1.0 0.12557400000000002 0.13737000000000002 0.724276 1.0000\n O O35 1.0 0.874426 0.86263 0.275724 1.0000\n O O36 1.0 0.3470749999999998 0.8615860000000003 0.2778920000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si16H8O36N\n_chemical_formula_sum \"Si16 H8 O36 N1\"\n_cell_length_a 7.61883303\n_cell_length_b 7.618833030000001\n_cell_length_c 15.73186293\n_cell_angle_alpha 76.02641733\n_cell_angle_beta 76.02641733\n_cell_angle_gamma 89.99807501000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.330616 0.669384 0.25 1.0000\n Si Si2 1.0 0.919161 0.080839 0.25 1.0000\n Si Si3 1.0 0.08083899999999995 0.9191610000000006 0.7500000000000001 1.0000\n Si Si4 1.0 0.669384 0.3306159999999999 0.7500000000000001 1.0000\n Si Si5 1.0 0.33083 0.08163999999999999 0.249034 1.0000\n Si Si6 1.0 0.91836 0.66917 0.250966 1.0000\n Si Si7 1.0 0.08164000000000005 0.33083000000000007 0.749034 1.0000\n Si Si8 1.0 0.6691699999999999 0.9183599999999998 0.7509660000000004 1.0000\n Si Si9 1.0 0.697754 0.24892200000000006 0.104374 1.0000\n Si Si10 1.0 0.698527 0.6541580000000004 0.102965 1.0000\n Si Si11 1.0 0.3014729999999996 0.3458419999999998 0.8970350000000004 1.0000\n Si Si12 1.0 0.30224600000000007 0.7510780000000004 0.895626 1.0000\n Si Si13 1.0 0.751078 0.3022460000000002 0.395626 1.0000\n Si Si14 1.0 0.345842 0.301473 0.397035 1.0000\n Si Si15 1.0 0.654158 0.6985270000000003 0.602965 1.0000\n Si Si16 1.0 0.24892199999999995 0.6977539999999999 0.604374 1.0000\n H H1 1.0 0.772512 0.23839499999999997 0.955474 1.0000\n H H2 1.0 0.7406079999999997 0.944358 0.019013 1.0000\n H H3 1.0 0.25939199999999996 0.055641999999999914 0.9809870000000002 1.0000\n H H4 1.0 0.2274879999999999 0.7616050000000003 0.044526 1.0000\n H H5 1.0 0.7616050000000001 0.22748800000000013 0.544526 1.0000\n H H6 1.0 0.05564200000000001 0.2593920000000002 0.480987 1.0000\n H H7 1.0 0.9443579999999999 0.7406080000000003 0.519013 1.0000\n H H8 1.0 0.2383949999999999 0.7725120000000003 0.455474 1.0000\n O O1 1.0 0.742279 0.160933 0.016233 1.0000\n O O2 1.0 0.744005 0.817502 0.013181 1.0000\n O O3 1.0 0.2559949999999998 0.18249799999999985 0.9868190000000003 1.0000\n O O4 1.0 0.2577209999999999 0.8390659999999999 0.983767 1.0000\n O O5 1.0 0.839067 0.257721 0.483767 1.0000\n O O6 1.0 0.18249800000000002 0.255995 0.486819 1.0000\n O O7 1.0 0.8175020000000001 0.744005 0.513181 1.0000\n O O8 1.0 0.160933 0.742279 0.516233 1.0000\n O O9 1.0 0.17829899999999987 0.841911 0.66406 1.0000\n O O10 1.0 0.6585919999999994 0.49142899999999995 0.663474 1.0000\n O O11 1.0 0.3414079999999998 0.5085710000000002 0.336526 1.0000\n O O12 1.0 0.821701 0.15808900000000006 0.3359400000000002 1.0000\n O O13 1.0 0.1757619999999999 0.49339199999999994 0.662417 1.0000\n O O14 1.0 0.6543719999999996 0.8425209999999999 0.6651960000000003 1.0000\n O O15 1.0 0.345628 0.15747899999999998 0.33480400000000005 1.0000\n O O16 1.0 0.8242379999999999 0.506608 0.3375830000000002 1.0000\n O O17 1.0 0.158089 0.821701 0.83594 1.0000\n O O18 1.0 0.5085709999999998 0.3414079999999999 0.8365260000000002 1.0000\n O O19 1.0 0.49142899999999995 0.658592 0.163474 1.0000\n O O20 1.0 0.841911 0.1782990000000001 0.16406 1.0000\n O O21 1.0 0.15747900000000006 0.345628 0.834804 1.0000\n O O22 1.0 0.506608 0.8242380000000006 0.837583 1.0000\n O O23 1.0 0.49339199999999983 0.17576199999999997 0.16241700000000006 1.0000\n O O24 1.0 0.842521 0.6543720000000003 0.165196 1.0000\n O O25 1.0 0.5330919999999999 0.28562600000000016 0.430822 1.0000\n O O26 1.0 0.466908 0.7143740000000003 0.569178 1.0000\n O O27 1.0 0.7143739999999996 0.466908 0.069178 1.0000\n O O28 1.0 0.2856259999999998 0.533092 0.930822 1.0000\n O O29 1.0 0.8615859999999999 0.3470749999999999 0.7778920000000004 1.0000\n O O30 1.0 0.8626299999999999 0.8744260000000001 0.775724 1.0000\n O O31 1.0 0.13737 0.12557400000000007 0.224276 1.0000\n O O32 1.0 0.13841399999999987 0.6529249999999999 0.22210800000000008 1.0000\n O O33 1.0 0.6529249999999995 0.13841400000000015 0.722108 1.0000\n O O34 1.0 0.12557400000000002 0.13737000000000002 0.724276 1.0000\n O O35 1.0 0.874426 0.86263 0.275724 1.0000\n O O36 1.0 0.3470749999999998 0.8615860000000003 0.2778920000000001 1.0000\n N N1 1.0 0.6059475999999998 0.8312058720000001 0.28969418 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b309931-4b71-4b6f-8cbd-4e4df755d5fc", "mp_id": "mp-776484", "action_prompt": "Insert a Pr atom in the line between atoms at indices 25 and 50, and the inserted atom must be 2.00 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Sn6P16O58\n_chemical_formula_sum \"Li12 Sn6 P16 O58\"\n_cell_length_a 9.887325\n_cell_length_b 9.88784158\n_cell_length_c 14.0550789\n_cell_angle_alpha 89.408322\n_cell_angle_beta 89.56631551\n_cell_angle_gamma 60.373918750000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.016109 0.038087 0.505628 1.0000\n Li Li2 1.0 0.003226 0.003031 0.004295 1.0000\n Li Li3 1.0 0.08931399999999996 0.681097 0.058242 1.0000\n Li Li4 1.0 0.32881 0.326117 0.887982 1.0000\n Li Li5 1.0 0.232209 0.66611 0.556904 1.0000\n Li Li6 1.0 0.662144 0.105106 0.557261 1.0000\n Li Li7 1.0 0.33966799999999997 0.7680550000000002 0.9460550000000002 1.0000\n Li Li8 1.0 0.676375 0.230318 0.05848900000000001 1.0000\n Li Li9 1.0 0.330813 0.904064 0.440534 1.0000\n Li Li10 1.0 0.7701149999999998 0.334549 0.443983 1.0000\n Li Li11 1.0 0.896288 0.335756 0.942426 1.0000\n Li Li12 1.0 0.898042 0.771854 0.444056 1.0000\n Sn Sn1 1.0 0.00031800000000000594 0.432511 0.745798 1.0000\n Sn Sn2 1.0 0.99795 0.561902 0.249593 1.0000\n Sn Sn3 1.0 0.4344619999999999 0.001684 0.244873 1.0000\n Sn Sn4 1.0 0.5669990000000001 0.9943059999999999 0.7518770000000001 1.0000\n Sn Sn5 1.0 0.4376010000000001 0.566016 0.748716 1.0000\n Sn Sn6 1.0 0.564897 0.436023 0.251723 1.0000\n P P1 1.0 0.082227 0.216158 0.339231 1.0000\n P P2 1.0 0.217031 0.083206 0.840972 1.0000\n P P3 1.0 0.08942699999999999 0.687056 0.847336 1.0000\n P P4 1.0 0.33183899999999994 0.337705 0.12431000000000003 1.0000\n P P5 1.0 0.33718799999999993 0.332516 0.624443 1.0000\n P P6 1.0 0.22297800000000004 0.689114 0.343947 1.0000\n P P7 1.0 0.30819399999999997 0.777681 0.15642500000000004 1.0000\n P P8 1.0 0.690295 0.08227299999999999 0.34676400000000007 1.0000\n P P9 1.0 0.3057569999999999 0.920059 0.650511 1.0000\n P P10 1.0 0.684962 0.22174 0.844268 1.0000\n P P11 1.0 0.776241 0.30835 0.6556830000000001 1.0000\n P P12 1.0 0.6707269999999999 0.661441 0.876908 1.0000\n P P13 1.0 0.664574 0.669328 0.378194 1.0000\n P P14 1.0 0.91593 0.306419 0.15084600000000004 1.0000\n P P15 1.0 0.7825079999999998 0.919069 0.157604 1.0000\n P P16 1.0 0.918286 0.775932 0.6582570000000002 1.0000\n O O1 1.0 0.013000999999999997 0.19866 0.239178 1.0000\n O O2 1.0 0.9877959999999999 0.22107 0.060275000000000016 1.0000\n O O3 1.0 0.07519099999999997 0.250036 0.844948 1.0000\n O O4 1.0 0.20078199999999993 0.017167 0.739651 1.0000\n O O5 1.0 0.21815499999999993 0.9946080000000002 0.560828 1.0000\n O O6 1.0 0.250055 0.07622600000000002 0.342259 1.0000\n O O7 1.0 0.08264999999999999 0.371439 0.33785 1.0000\n O O8 1.0 0.20544699999999996 0.312684 0.673535 1.0000\n O O9 1.0 0.10893400000000003 0.521269 0.8360130000000001 1.0000\n O O10 1.0 0.006858999999999988 0.780346 0.571155 1.0000\n O O11 1.0 0.002937999999999997 0.787283 0.753105 1.0000\n O O12 1.0 0.07704700000000005 0.668672 0.346328 1.0000\n O O13 1.0 0.3122289999999999 0.204665 0.168909 1.0000\n O O14 1.0 0.366541 0.099548 0.838049 1.0000\n O O15 1.0 0.191899 0.496244 0.16136 1.0000\n O O16 1.0 0.334465 0.340626 0.017302 1.0000\n O O17 1.0 0.339786 0.336597 0.518852 1.0000\n O O18 1.0 0.318845 0.491763 0.6639370000000002 1.0000\n O O19 1.0 0.531612 0.092769 0.334881 1.0000\n O O20 1.0 0.496124 0.193057 0.665136 1.0000\n O O21 1.0 0.25494800000000006 0.668809 0.8452130000000002 1.0000\n O O22 1.0 0.20419800000000002 0.790848 0.249607 1.0000\n O O23 1.0 0.2174879999999998 0.7806180000000001 0.069046 1.0000\n O O24 1.0 0.22222200000000003 0.779277 0.430467 1.0000\n O O25 1.0 0.3705479999999999 0.529732 0.3357540000000001 1.0000\n O O26 1.0 0.48954 0.321495 0.161431 1.0000\n O O27 1.0 0.32428 0.754396 0.657613 1.0000\n O O28 1.0 0.519334 0.366862 0.8347990000000002 1.0000\n O O29 1.0 0.6675399999999999 0.076277 0.84679 1.0000\n O O30 1.0 0.20853500000000003 0.984511 0.919229 1.0000\n O O31 1.0 0.800923 0.011355 0.07840800000000003 1.0000\n O O32 1.0 0.7997969999999998 0.990519 0.258126 1.0000\n O O33 1.0 0.32748000000000005 0.922031 0.156131 1.0000\n O O34 1.0 0.46623 0.62815 0.164949 1.0000\n O O35 1.0 0.67168 0.247954 0.346544 1.0000\n O O36 1.0 0.512297 0.678226 0.8370720000000001 1.0000\n O O37 1.0 0.627182 0.46749500000000005 0.661058 1.0000\n O O38 1.0 0.781093 0.216146 0.568723 1.0000\n O O39 1.0 0.7717689999999998 0.22897099999999998 0.930215 1.0000\n O O40 1.0 0.784812 0.20976500000000003 0.750347 1.0000\n O O41 1.0 0.749413 0.326844 0.159092 1.0000\n O O42 1.0 0.5087320000000001 0.80609 0.3356410000000001 1.0000\n O O43 1.0 0.46545 0.909831 0.659862 1.0000\n O O44 1.0 0.684354 0.509861 0.339622 1.0000\n O O45 1.0 0.6678139999999999 0.656872 0.982482 1.0000\n O O46 1.0 0.663905 0.670845 0.484414 1.0000\n O O47 1.0 0.8096039999999999 0.503631 0.836354 1.0000\n O O48 1.0 0.629812 0.91404 0.16083 1.0000\n O O49 1.0 0.687666 0.795356 0.8287330000000003 1.0000\n O O50 1.0 0.9221979999999999 0.324743 0.6562 1.0000\n O O51 1.0 0.9872339999999998 0.200282 0.417967 1.0000\n O O52 1.0 0.9044960000000002 0.46674199999999993 0.160754 1.0000\n O O53 1.0 0.804503 0.686807 0.336495 1.0000\n O O54 1.0 0.904851 0.627908 0.663655 1.0000\n O O55 1.0 0.7547989999999999 0.9227160000000001 0.657809 1.0000\n O O56 1.0 0.774595 0.998291 0.436826 1.0000\n O O57 1.0 0.9232609999999999 0.75086 0.157139 1.0000\n O O58 1.0 0.006124000000000008 0.773283 0.934646 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Sn6P16O58Pr\n_chemical_formula_sum \"Li12 Sn6 P16 O58 Pr1\"\n_cell_length_a 9.887325\n_cell_length_b 9.88784158\n_cell_length_c 14.0550789\n_cell_angle_alpha 89.408322\n_cell_angle_beta 89.56631551\n_cell_angle_gamma 60.373918750000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.016109 0.038087 0.505628 1.0000\n Li Li2 1.0 0.003226 0.003031 0.004295 1.0000\n Li Li3 1.0 0.08931399999999996 0.681097 0.058242 1.0000\n Li Li4 1.0 0.32881 0.326117 0.887982 1.0000\n Li Li5 1.0 0.232209 0.66611 0.556904 1.0000\n Li Li6 1.0 0.662144 0.105106 0.557261 1.0000\n Li Li7 1.0 0.33966799999999997 0.7680550000000002 0.9460550000000002 1.0000\n Li Li8 1.0 0.676375 0.230318 0.05848900000000001 1.0000\n Li Li9 1.0 0.330813 0.904064 0.440534 1.0000\n Li Li10 1.0 0.7701149999999998 0.334549 0.443983 1.0000\n Li Li11 1.0 0.896288 0.335756 0.942426 1.0000\n Li Li12 1.0 0.898042 0.771854 0.444056 1.0000\n Sn Sn1 1.0 0.00031800000000000594 0.432511 0.745798 1.0000\n Sn Sn2 1.0 0.99795 0.561902 0.249593 1.0000\n Sn Sn3 1.0 0.4344619999999999 0.001684 0.244873 1.0000\n Sn Sn4 1.0 0.5669990000000001 0.9943059999999999 0.7518770000000001 1.0000\n Sn Sn5 1.0 0.4376010000000001 0.566016 0.748716 1.0000\n Sn Sn6 1.0 0.564897 0.436023 0.251723 1.0000\n P P1 1.0 0.082227 0.216158 0.339231 1.0000\n P P2 1.0 0.217031 0.083206 0.840972 1.0000\n P P3 1.0 0.08942699999999999 0.687056 0.847336 1.0000\n P P4 1.0 0.33183899999999994 0.337705 0.12431000000000003 1.0000\n P P5 1.0 0.33718799999999993 0.332516 0.624443 1.0000\n P P6 1.0 0.22297800000000004 0.689114 0.343947 1.0000\n P P7 1.0 0.30819399999999997 0.777681 0.15642500000000004 1.0000\n P P8 1.0 0.690295 0.08227299999999999 0.34676400000000007 1.0000\n P P9 1.0 0.3057569999999999 0.920059 0.650511 1.0000\n P P10 1.0 0.684962 0.22174 0.844268 1.0000\n P P11 1.0 0.776241 0.30835 0.6556830000000001 1.0000\n P P12 1.0 0.6707269999999999 0.661441 0.876908 1.0000\n P P13 1.0 0.664574 0.669328 0.378194 1.0000\n P P14 1.0 0.91593 0.306419 0.15084600000000004 1.0000\n P P15 1.0 0.7825079999999998 0.919069 0.157604 1.0000\n P P16 1.0 0.918286 0.775932 0.6582570000000002 1.0000\n O O1 1.0 0.013000999999999997 0.19866 0.239178 1.0000\n O O2 1.0 0.9877959999999999 0.22107 0.060275000000000016 1.0000\n O O3 1.0 0.07519099999999997 0.250036 0.844948 1.0000\n O O4 1.0 0.20078199999999993 0.017167 0.739651 1.0000\n O O5 1.0 0.21815499999999993 0.9946080000000002 0.560828 1.0000\n O O6 1.0 0.250055 0.07622600000000002 0.342259 1.0000\n O O7 1.0 0.08264999999999999 0.371439 0.33785 1.0000\n O O8 1.0 0.20544699999999996 0.312684 0.673535 1.0000\n O O9 1.0 0.10893400000000003 0.521269 0.8360130000000001 1.0000\n O O10 1.0 0.006858999999999988 0.780346 0.571155 1.0000\n O O11 1.0 0.002937999999999997 0.787283 0.753105 1.0000\n O O12 1.0 0.07704700000000005 0.668672 0.346328 1.0000\n O O13 1.0 0.3122289999999999 0.204665 0.168909 1.0000\n O O14 1.0 0.366541 0.099548 0.838049 1.0000\n O O15 1.0 0.191899 0.496244 0.16136 1.0000\n O O16 1.0 0.334465 0.340626 0.017302 1.0000\n O O17 1.0 0.339786 0.336597 0.518852 1.0000\n O O18 1.0 0.318845 0.491763 0.6639370000000002 1.0000\n O O19 1.0 0.531612 0.092769 0.334881 1.0000\n O O20 1.0 0.496124 0.193057 0.665136 1.0000\n O O21 1.0 0.25494800000000006 0.668809 0.8452130000000002 1.0000\n O O22 1.0 0.20419800000000002 0.790848 0.249607 1.0000\n O O23 1.0 0.2174879999999998 0.7806180000000001 0.069046 1.0000\n O O24 1.0 0.22222200000000003 0.779277 0.430467 1.0000\n O O25 1.0 0.3705479999999999 0.529732 0.3357540000000001 1.0000\n O O26 1.0 0.48954 0.321495 0.161431 1.0000\n O O27 1.0 0.32428 0.754396 0.657613 1.0000\n O O28 1.0 0.519334 0.366862 0.8347990000000002 1.0000\n O O29 1.0 0.6675399999999999 0.076277 0.84679 1.0000\n O O30 1.0 0.20853500000000003 0.984511 0.919229 1.0000\n O O31 1.0 0.800923 0.011355 0.07840800000000003 1.0000\n O O32 1.0 0.7997969999999998 0.990519 0.258126 1.0000\n O O33 1.0 0.32748000000000005 0.922031 0.156131 1.0000\n O O34 1.0 0.46623 0.62815 0.164949 1.0000\n O O35 1.0 0.67168 0.247954 0.346544 1.0000\n O O36 1.0 0.512297 0.678226 0.8370720000000001 1.0000\n O O37 1.0 0.627182 0.46749500000000005 0.661058 1.0000\n O O38 1.0 0.781093 0.216146 0.568723 1.0000\n O O39 1.0 0.7717689999999998 0.22897099999999998 0.930215 1.0000\n O O40 1.0 0.784812 0.20976500000000003 0.750347 1.0000\n O O41 1.0 0.749413 0.326844 0.159092 1.0000\n O O42 1.0 0.5087320000000001 0.80609 0.3356410000000001 1.0000\n O O43 1.0 0.46545 0.909831 0.659862 1.0000\n O O44 1.0 0.684354 0.509861 0.339622 1.0000\n O O45 1.0 0.6678139999999999 0.656872 0.982482 1.0000\n O O46 1.0 0.663905 0.670845 0.484414 1.0000\n O O47 1.0 0.8096039999999999 0.503631 0.836354 1.0000\n O O48 1.0 0.629812 0.91404 0.16083 1.0000\n O O49 1.0 0.687666 0.795356 0.8287330000000003 1.0000\n O O50 1.0 0.9221979999999999 0.324743 0.6562 1.0000\n O O51 1.0 0.9872339999999998 0.200282 0.417967 1.0000\n O O52 1.0 0.9044960000000002 0.46674199999999993 0.160754 1.0000\n O O53 1.0 0.804503 0.686807 0.336495 1.0000\n O O54 1.0 0.904851 0.627908 0.663655 1.0000\n O O55 1.0 0.7547989999999999 0.9227160000000001 0.657809 1.0000\n O O56 1.0 0.774595 0.998291 0.436826 1.0000\n O O57 1.0 0.9232609999999999 0.75086 0.157139 1.0000\n O O58 1.0 0.006124000000000008 0.773283 0.934646 1.0000\n Pr Pr1 1.0 0.5129374459999999 0.21096094399999996 0.43384052800000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ee1130d-897c-4fb3-a580-6f4587704b06", "mp_id": "mp-1191019", "action_prompt": "Insert a Cm atom in the line between atoms at indices 0 and 6, and the inserted atom must be 4.18 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er2Mn12P7\n_chemical_formula_sum \"Er2 Mn12 P7\"\n_cell_length_a 9.28351044\n_cell_length_b 9.28351044\n_cell_length_c 3.583117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.333333 0.666667 0.0 1.0000\n Er Er2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Mn Mn1 1.0 0.043735 0.283654 0.0 1.0000\n Mn Mn2 1.0 0.716346 0.760081 0.0 1.0000\n Mn Mn3 1.0 0.23991899999999997 0.956265 0.0 1.0000\n Mn Mn4 1.0 0.547142 0.05697799999999998 0.0 1.0000\n Mn Mn5 1.0 0.9430219999999999 0.490165 0.0 1.0000\n Mn Mn6 1.0 0.509835 0.452858 0.0 1.0000\n Mn Mn7 1.0 0.6212619999999996 0.8964319999999997 0.4999999999999998 1.0000\n Mn Mn8 1.0 0.10356799999999997 0.72483 0.4999999999999998 1.0000\n Mn Mn9 1.0 0.2751699999999999 0.37873799999999985 0.4999999999999998 1.0000\n Mn Mn10 1.0 0.7912519999999997 0.229777 0.4999999999999998 1.0000\n Mn Mn11 1.0 0.7702229999999999 0.561475 0.4999999999999998 1.0000\n Mn Mn12 1.0 0.438525 0.2087479999999999 0.4999999999999998 1.0000\n P P1 1.0 0.787709 0.042556 0.0 1.0000\n P P2 1.0 0.957444 0.745153 0.0 1.0000\n P P3 1.0 0.254847 0.212291 0.0 1.0000\n P P4 1.0 0.38452200000000014 0.924109 0.4999999999999998 1.0000\n P P5 1.0 0.07589099999999993 0.460414 0.4999999999999998 1.0000\n P P6 1.0 0.539586 0.615478 0.4999999999999998 1.0000\n P P7 1.0 0.6666669999999999 0.3333329999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er2Mn12P7Cm\n_chemical_formula_sum \"Er2 Mn12 P7 Cm1\"\n_cell_length_a 9.28351044\n_cell_length_b 9.28351044\n_cell_length_c 3.583117\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.333333 0.666667 0.0 1.0000\n Er Er2 1.0 0.0 0.0 0.4999999999999998 1.0000\n Mn Mn1 1.0 0.043735 0.283654 0.0 1.0000\n Mn Mn2 1.0 0.716346 0.760081 0.0 1.0000\n Mn Mn3 1.0 0.23991899999999997 0.956265 0.0 1.0000\n Mn Mn4 1.0 0.547142 0.05697799999999998 0.0 1.0000\n Mn Mn5 1.0 0.9430219999999999 0.490165 0.0 1.0000\n Mn Mn6 1.0 0.509835 0.452858 0.0 1.0000\n Mn Mn7 1.0 0.6212619999999996 0.8964319999999997 0.4999999999999998 1.0000\n Mn Mn8 1.0 0.10356799999999997 0.72483 0.4999999999999998 1.0000\n Mn Mn9 1.0 0.2751699999999999 0.37873799999999985 0.4999999999999998 1.0000\n Mn Mn10 1.0 0.7912519999999997 0.229777 0.4999999999999998 1.0000\n Mn Mn11 1.0 0.7702229999999999 0.561475 0.4999999999999998 1.0000\n Mn Mn12 1.0 0.438525 0.2087479999999999 0.4999999999999998 1.0000\n P P1 1.0 0.787709 0.042556 0.0 1.0000\n P P2 1.0 0.957444 0.745153 0.0 1.0000\n P P3 1.0 0.254847 0.212291 0.0 1.0000\n P P4 1.0 0.38452200000000014 0.924109 0.4999999999999998 1.0000\n P P5 1.0 0.07589099999999993 0.460414 0.4999999999999998 1.0000\n P P6 1.0 0.539586 0.615478 0.4999999999999998 1.0000\n P P7 1.0 0.6666669999999999 0.3333329999999998 0.0 1.0000\n Cm Cm1 1.0 0.71743707 0.5554707400000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "590e6c21-f99a-4781-b4e8-b06e05e3914b", "mp_id": "mp-1172905", "action_prompt": "Insert a Hg atom in the line between atoms at indices 1 and 10, and the inserted atom must be 3.80 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag3Bi3S6\n_chemical_formula_sum \"Ag3 Bi3 S6\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag3Bi3S6Hg\n_chemical_formula_sum \"Ag3 Bi3 S6 Hg1\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n Hg Hg1 1.0 0.6666670000000002 0.33333300000000005 0.13220752 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e437d8e-cf37-4bdc-85c4-0062039d5a09", "mp_id": "mp-636519", "action_prompt": "Insert a S atom in the line between atoms at indices 9 and 12, and the inserted atom must be 0.92 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni2Rh4O8\n_chemical_formula_sum \"Ni2 Rh4 O8\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni2Rh4O8S\n_chemical_formula_sum \"Ni2 Rh4 O8 S1\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n S S1 1.0 0.2524836649999999 0.4854291199999999 0.5902561199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42d33e32-e282-480f-9fdd-f0637b6cdf26", "mp_id": "mp-3606", "action_prompt": "Insert a Nh atom in the line between atoms at indices 0 and 15, and the inserted atom must be 3.68 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Si4N8\n_chemical_formula_sum \"Mn4 Si4 N8\"\n_cell_length_a 5.1227\n_cell_length_b 5.321698\n_cell_length_c 6.531479\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001521 0.58035 0.876102 1.0000\n Mn Mn2 1.0 0.501521 0.4196500000000001 0.123898 1.0000\n Mn Mn3 1.0 0.501521 0.9196500000000002 0.3761020000000001 1.0000\n Mn Mn4 1.0 0.001521 0.08035 0.623898 1.0000\n Si Si1 1.0 0.006605 0.068114 0.125263 1.0000\n Si Si2 1.0 0.506605 0.4318860000000001 0.625263 1.0000\n Si Si3 1.0 0.506605 0.9318860000000002 0.8747370000000003 1.0000\n Si Si4 1.0 0.006605 0.568114 0.37473700000000015 1.0000\n N N1 1.0 0.347329 0.5480920000000001 0.4076020000000002 1.0000\n N N2 1.0 0.847329 0.451908 0.5923980000000002 1.0000\n N N3 1.0 0.847329 0.951908 0.9076020000000001 1.0000\n N N4 1.0 0.347329 0.04809200000000001 0.092398 1.0000\n N N5 1.0 0.418545 0.613552 0.8411230000000002 1.0000\n N N6 1.0 0.418545 0.11355200000000001 0.6588770000000003 1.0000\n N N7 1.0 0.918545 0.886448 0.341123 1.0000\n N N8 1.0 0.918545 0.38644800000000007 0.15887700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Si4N8Nh\n_chemical_formula_sum \"Mn4 Si4 N8 Nh1\"\n_cell_length_a 5.1227\n_cell_length_b 5.321698\n_cell_length_c 6.531479\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001521 0.58035 0.876102 1.0000\n Mn Mn2 1.0 0.501521 0.4196500000000001 0.123898 1.0000\n Mn Mn3 1.0 0.501521 0.9196500000000002 0.3761020000000001 1.0000\n Mn Mn4 1.0 0.001521 0.08035 0.623898 1.0000\n Si Si1 1.0 0.006605 0.068114 0.125263 1.0000\n Si Si2 1.0 0.506605 0.4318860000000001 0.625263 1.0000\n Si Si3 1.0 0.506605 0.9318860000000002 0.8747370000000003 1.0000\n Si Si4 1.0 0.006605 0.568114 0.37473700000000015 1.0000\n N N1 1.0 0.347329 0.5480920000000001 0.4076020000000002 1.0000\n N N2 1.0 0.847329 0.451908 0.5923980000000002 1.0000\n N N3 1.0 0.847329 0.951908 0.9076020000000001 1.0000\n N N4 1.0 0.347329 0.04809200000000001 0.092398 1.0000\n N N5 1.0 0.418545 0.613552 0.8411230000000002 1.0000\n N N6 1.0 0.418545 0.11355200000000001 0.6588770000000003 1.0000\n N N7 1.0 0.918545 0.886448 0.341123 1.0000\n N N8 1.0 0.918545 0.38644800000000007 0.15887700000000002 1.0000\n Nh Nh1 1.0 0.5040501519999999 0.47409170400000006 0.4830627 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e14eff79-79d1-450d-9718-d46278615d80", "mp_id": "mp-561286", "action_prompt": "Insert a Ru atom in the line between atoms at indices 25 and 11, and the inserted atom must be 6.61 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn20S20\n_chemical_formula_sum \"Zn20 S20\"\n_cell_length_a 3.80866991\n_cell_length_b 3.8086698999999995\n_cell_length_c 62.26385349\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.40000403 1.0000\n Zn Zn2 1.0 0.33333300000000016 0.666667 0.44998259 1.0000\n Zn Zn3 1.0 0.6666670000000003 0.333333 0.200019 1.0000\n Zn Zn4 1.0 0.6666670000000003 0.333333 0.65000435 1.0000\n Zn Zn5 1.0 0.33333300000000016 0.666667 0.700019 1.0000\n Zn Zn6 1.0 0.0 0.0 0.60000629 1.0000\n Zn Zn7 1.0 0.6666670000000003 0.333333 0.94998259 1.0000\n Zn Zn8 1.0 0.0 0.0 0.10000629 1.0000\n Zn Zn9 1.0 0.6666670000000003 0.333333 0.35002224 1.0000\n Zn Zn10 1.0 0.6666670000000003 0.333333 0.05005324 1.0000\n Zn Zn11 1.0 0.0 0.0 0.90000403 1.0000\n Zn Zn12 1.0 0.33333300000000016 0.666667 0.55005324 1.0000\n Zn Zn13 1.0 0.0 0.0 0.25000318 1.0000\n Zn Zn14 1.0 0.33333300000000016 0.666667 0.85002224 1.0000\n Zn Zn15 1.0 0.0 0.0 0.75000318 1.0000\n Zn Zn16 1.0 0.6666670000000003 0.333333 0.50001964 1.0000\n Zn Zn17 1.0 0.33333300000000016 0.666667 0.15000435000000004 1.0000\n Zn Zn18 1.0 0.6666670000000003 0.333333 0.8000066 1.0000\n Zn Zn19 1.0 0.33333300000000016 0.666667 0.3000066 1.0000\n Zn Zn20 1.0 0.33333300000000016 0.666667 1.964e-05 1.0000\n S S1 1.0 0.6666670000000003 0.333333 0.23748632 1.0000\n S S2 1.0 0.6666670000000003 0.333333 0.83748948 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.88748952 1.0000\n S S4 1.0 0.33333300000000016 0.666667 0.33748948 1.0000\n S S5 1.0 0.0 0.0 0.78748593 1.0000\n S S6 1.0 0.6666670000000003 0.333333 0.0874974 1.0000\n S S7 1.0 0.33333300000000016 0.666667 0.48744179 1.0000\n S S8 1.0 0.0 0.0 0.28748593 1.0000\n S S9 1.0 0.0 0.0 0.1374861 1.0000\n S S10 1.0 0.6666670000000003 0.333333 0.6874865 1.0000\n S S11 1.0 0.33333300000000016 0.666667 0.03753052 1.0000\n S S12 1.0 0.6666670000000003 0.333333 0.98744179 1.0000\n S S13 1.0 0.6666670000000003 0.333333 0.53753052 1.0000\n S S14 1.0 0.6666670000000003 0.333333 0.38748952 1.0000\n S S15 1.0 0.33333300000000016 0.666667 0.73748632 1.0000\n S S16 1.0 0.33333300000000016 0.666667 0.1874865 1.0000\n S S17 1.0 0.0 0.0 0.6374861 1.0000\n S S18 1.0 0.33333300000000016 0.666667 0.5874974 1.0000\n S S19 1.0 0.0 0.0 0.93748025 1.0000\n S S20 1.0 0.0 0.0 0.43748025 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn20S20Ru\n_chemical_formula_sum \"Zn20 S20 Ru1\"\n_cell_length_a 3.80866991\n_cell_length_b 3.8086698999999995\n_cell_length_c 62.26385349\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999998999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.0 0.40000403 1.0000\n Zn Zn2 1.0 0.33333300000000016 0.666667 0.44998259 1.0000\n Zn Zn3 1.0 0.6666670000000003 0.333333 0.200019 1.0000\n Zn Zn4 1.0 0.6666670000000003 0.333333 0.65000435 1.0000\n Zn Zn5 1.0 0.33333300000000016 0.666667 0.700019 1.0000\n Zn Zn6 1.0 0.0 0.0 0.60000629 1.0000\n Zn Zn7 1.0 0.6666670000000003 0.333333 0.94998259 1.0000\n Zn Zn8 1.0 0.0 0.0 0.10000629 1.0000\n Zn Zn9 1.0 0.6666670000000003 0.333333 0.35002224 1.0000\n Zn Zn10 1.0 0.6666670000000003 0.333333 0.05005324 1.0000\n Zn Zn11 1.0 0.0 0.0 0.90000403 1.0000\n Zn Zn12 1.0 0.33333300000000016 0.666667 0.55005324 1.0000\n Zn Zn13 1.0 0.0 0.0 0.25000318 1.0000\n Zn Zn14 1.0 0.33333300000000016 0.666667 0.85002224 1.0000\n Zn Zn15 1.0 0.0 0.0 0.75000318 1.0000\n Zn Zn16 1.0 0.6666670000000003 0.333333 0.50001964 1.0000\n Zn Zn17 1.0 0.33333300000000016 0.666667 0.15000435000000004 1.0000\n Zn Zn18 1.0 0.6666670000000003 0.333333 0.8000066 1.0000\n Zn Zn19 1.0 0.33333300000000016 0.666667 0.3000066 1.0000\n Zn Zn20 1.0 0.33333300000000016 0.666667 1.964e-05 1.0000\n S S1 1.0 0.6666670000000003 0.333333 0.23748632 1.0000\n S S2 1.0 0.6666670000000003 0.333333 0.83748948 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.88748952 1.0000\n S S4 1.0 0.33333300000000016 0.666667 0.33748948 1.0000\n S S5 1.0 0.0 0.0 0.78748593 1.0000\n S S6 1.0 0.6666670000000003 0.333333 0.0874974 1.0000\n S S7 1.0 0.33333300000000016 0.666667 0.48744179 1.0000\n S S8 1.0 0.0 0.0 0.28748593 1.0000\n S S9 1.0 0.0 0.0 0.1374861 1.0000\n S S10 1.0 0.6666670000000003 0.333333 0.6874865 1.0000\n S S11 1.0 0.33333300000000016 0.666667 0.03753052 1.0000\n S S12 1.0 0.6666670000000003 0.333333 0.98744179 1.0000\n S S13 1.0 0.6666670000000003 0.333333 0.53753052 1.0000\n S S14 1.0 0.6666670000000003 0.333333 0.38748952 1.0000\n S S15 1.0 0.33333300000000016 0.666667 0.73748632 1.0000\n S S16 1.0 0.33333300000000016 0.666667 0.1874865 1.0000\n S S17 1.0 0.0 0.0 0.6374861 1.0000\n S S18 1.0 0.33333300000000016 0.666667 0.5874974 1.0000\n S S19 1.0 0.0 0.0 0.93748025 1.0000\n S S20 1.0 0.0 0.0 0.43748025 1.0000\n Ru Ru1 1.0 0.5903335140000002 0.40966648600000005 0.19342268735999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "936362f1-d636-40a9-9584-9fc3e3ca986a", "mp_id": "mp-861612", "action_prompt": "Insert a N atom in the line between atoms at indices 20 and 1, and the inserted atom must be 0.60 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16\n_chemical_formula_sum \"Cr2 Fe2 P4 O16\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16N\n_chemical_formula_sum \"Cr2 Fe2 P4 O16 N1\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n N N1 1.0 0.460006536 0.6747291919999998 0.185969064 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d5dd54b-0409-48b0-9459-4d2b46f44f2d", "mp_id": "mp-753290", "action_prompt": "Insert a Th atom in the line between atoms at indices 16 and 17, and the inserted atom must be 1.42 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O2F10\n_chemical_formula_sum \"Fe6 O2 F10\"\n_cell_length_a 4.782624\n_cell_length_b 5.7936\n_cell_length_c 8.08691079\n_cell_angle_alpha 87.82672841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.48584200000000005 0.41403700000000004 0.333064 1.0000\n Fe Fe2 1.0 0.507738 0.7461859999999999 0.985946 1.0000\n Fe Fe3 1.0 0.521175 0.06240299999999997 0.6743670000000004 1.0000\n Fe Fe4 1.0 0.021175 0.937597 0.325633 1.0000\n Fe Fe5 1.0 0.985842 0.585963 0.666936 1.0000\n Fe Fe6 1.0 0.007737999999999999 0.25381400000000004 0.014054 1.0000\n O O1 1.0 0.190462 0.20550400000000002 0.2462100000000001 1.0000\n O O2 1.0 0.690462 0.7944960000000001 0.7537900000000003 1.0000\n F F1 1.0 0.208898 0.890068 0.550502 1.0000\n F F2 1.0 0.195197 0.545811 0.899013 1.0000\n F F3 1.0 0.287532 0.054308000000000016 0.884012 1.0000\n F F4 1.0 0.29143 0.7218490000000001 0.228149 1.0000\n F F5 1.0 0.311728 0.366622 0.583702 1.0000\n F F6 1.0 0.708898 0.10993200000000003 0.4494980000000002 1.0000\n F F7 1.0 0.695197 0.454189 0.10098700000000004 1.0000\n F F8 1.0 0.79143 0.278151 0.771851 1.0000\n F F9 1.0 0.811728 0.6333780000000001 0.416298 1.0000\n F F10 1.0 0.787532 0.9456920000000001 0.11598800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O2F10Th\n_chemical_formula_sum \"Fe6 O2 F10 Th1\"\n_cell_length_a 4.782624\n_cell_length_b 5.7936\n_cell_length_c 8.08691079\n_cell_angle_alpha 87.82672841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.48584200000000005 0.41403700000000004 0.333064 1.0000\n Fe Fe2 1.0 0.507738 0.7461859999999999 0.985946 1.0000\n Fe Fe3 1.0 0.521175 0.06240299999999997 0.6743670000000004 1.0000\n Fe Fe4 1.0 0.021175 0.937597 0.325633 1.0000\n Fe Fe5 1.0 0.985842 0.585963 0.666936 1.0000\n Fe Fe6 1.0 0.007737999999999999 0.25381400000000004 0.014054 1.0000\n O O1 1.0 0.190462 0.20550400000000002 0.2462100000000001 1.0000\n O O2 1.0 0.690462 0.7944960000000001 0.7537900000000003 1.0000\n F F1 1.0 0.208898 0.890068 0.550502 1.0000\n F F2 1.0 0.195197 0.545811 0.899013 1.0000\n F F3 1.0 0.287532 0.054308000000000016 0.884012 1.0000\n F F4 1.0 0.29143 0.7218490000000001 0.228149 1.0000\n F F5 1.0 0.311728 0.366622 0.583702 1.0000\n F F6 1.0 0.708898 0.10993200000000003 0.4494980000000002 1.0000\n F F7 1.0 0.695197 0.454189 0.10098700000000004 1.0000\n F F8 1.0 0.79143 0.278151 0.771851 1.0000\n F F9 1.0 0.811728 0.6333780000000001 0.416298 1.0000\n F F10 1.0 0.787532 0.9456920000000001 0.11598800000000004 1.0000\n Th Th1 1.0 0.8001865080000001 0.7823517780000001 0.27305013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3c438b64-8921-4938-8fc7-89ec41aeaba6", "mp_id": "mp-1521801", "action_prompt": "Insert a Zr atom in the line between atoms at indices 7 and 6, and the inserted atom must be 1.24 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaPrZrFeO6\n_chemical_formula_sum \"Ca1 Pr1 Zr1 Fe1 O6\"\n_cell_length_a 5.71570775\n_cell_length_b 5.71570775\n_cell_length_c 5.715707749999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr1 1.0 0.7499999999999991 0.75 0.75 1.0000\n Zr Zr1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.75528968 0.24471032000000006 0.24471032 1.0000\n O O2 1.0 0.24471032 0.7552896799999999 0.7552896800000002 1.0000\n O O3 1.0 0.7552896799999996 0.2447103199999999 0.7552896800000002 1.0000\n O O4 1.0 0.24471032 0.75528968 0.24471032 1.0000\n O O5 1.0 0.75528968 0.75528968 0.24471032 1.0000\n O O6 1.0 0.24471031999999995 0.2447103199999999 0.7552896800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaPrZrFeO6Zr\n_chemical_formula_sum \"Ca1 Pr1 Zr2 Fe1 O6\"\n_cell_length_a 5.71570775\n_cell_length_b 5.71570775\n_cell_length_c 5.715707749999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr1 1.0 0.7499999999999991 0.75 0.75 1.0000\n Zr Zr1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.75528968 0.24471032000000006 0.24471032 1.0000\n O O2 1.0 0.24471032 0.7552896799999999 0.7552896800000002 1.0000\n O O3 1.0 0.7552896799999996 0.2447103199999999 0.7552896800000002 1.0000\n O O4 1.0 0.24471032 0.75528968 0.24471032 1.0000\n O O5 1.0 0.75528968 0.75528968 0.24471032 1.0000\n O O6 1.0 0.24471031999999995 0.2447103199999999 0.7552896800000002 1.0000\n Zr Zr2 1.0 0.39788412799999984 0.6021158719999999 0.39788412800000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "15cdb809-23b3-4a43-98ce-4f3ba6c95439", "mp_id": "mp-1110828", "action_prompt": "Insert a Cs atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.48 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2NaTaF6\n_chemical_formula_sum \"K2 Na1 Ta1 F6\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2NaTaF6Cs\n_chemical_formula_sum \"K2 Na1 Ta1 F6 Cs1\"\n_cell_length_a 6.15114607\n_cell_length_b 6.151146169999999\n_cell_length_c 6.1511461700000005\n_cell_angle_alpha 59.99999951\n_cell_angle_beta 59.99999932\n_cell_angle_gamma 59.999999319999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.2500000000000001 0.25 0.25 1.0000\n K K2 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000001 1.0000\n Na Na1 1.0 0.5000000000000002 0.4999999999999999 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.24047676000000007 0.7595232399999999 0.24047676 1.0000\n F F2 1.0 0.75952324 0.7595232399999999 0.24047676 1.0000\n F F3 1.0 0.7595232399999999 0.24047676 0.7595232400000002 1.0000\n F F4 1.0 0.75952324 0.24047676 0.24047676 1.0000\n F F5 1.0 0.24047675999999993 0.7595232399999999 0.7595232400000002 1.0000\n F F6 1.0 0.2404767599999999 0.24047676 0.7595232400000002 1.0000\n Cs Cs1 1.0 0.2450479152 0.24504791519999997 0.5149520848000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "936f4c5d-0345-4bdf-86f6-8e291be4e42a", "mp_id": "mp-1193266", "action_prompt": "Insert a Rg atom in the line between atoms at indices 5 and 11, and the inserted atom must be 0.48 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H16C6N2Cl4Rg\n_chemical_formula_sum \"Al2 H16 C6 N2 Cl4 Rg1\"\n_cell_length_a 7.72663858\n_cell_length_b 8.14007427\n_cell_length_c 8.848356060000002\n_cell_angle_alpha 90.03241481\n_cell_angle_beta 64.76788259\n_cell_angle_gamma 68.08843374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.5560959999999999 0.125729 0.906617 1.0000\n Al Al2 1.0 0.4439039999999999 0.8742710000000004 0.093383 1.0000\n H H1 1.0 0.4110029999999998 0.891812 0.7683770000000003 1.0000\n H H2 1.0 0.5889969999999999 0.10818800000000002 0.23162300000000008 1.0000\n H H3 1.0 0.670848 0.826728 0.604433 1.0000\n H H4 1.0 0.3291520000000001 0.17327200000000004 0.39556700000000017 1.0000\n H H5 1.0 0.6027719999999998 0.667426 0.7285570000000003 1.0000\n H H6 1.0 0.39722799999999997 0.33257400000000015 0.271443 1.0000\n H H7 1.0 0.9019530000000001 0.783711 0.903226 1.0000\n H H8 1.0 0.098047 0.216289 0.096774 1.0000\n H H9 1.0 0.8723119999999999 0.606245 0.8157970000000003 1.0000\n H H10 1.0 0.12768799999999983 0.39375500000000024 0.1842030000000001 1.0000\n H H11 1.0 0.18025499999999992 0.661417 0.610955 1.0000\n H H12 1.0 0.8197450000000005 0.33858300000000013 0.38904500000000014 1.0000\n H H13 1.0 0.001459999999999679 0.6893450000000003 0.5286370000000004 1.0000\n H H14 1.0 0.99854 0.310655 0.47136300000000014 1.0000\n H H15 1.0 0.010794999999999999 0.882223 0.614937 1.0000\n H H16 1.0 0.9892049999999999 0.11777700000000006 0.38506300000000016 1.0000\n C C1 1.0 0.5769299999999995 0.8101660000000002 0.732326 1.0000\n C C2 1.0 0.4230699999999999 0.18983400000000009 0.2676740000000002 1.0000\n C C3 1.0 0.862635 0.7444210000000001 0.807481 1.0000\n C C4 1.0 0.137365 0.255579 0.192519 1.0000\n C C5 1.0 0.02084300000000002 0.7452160000000002 0.630273 1.0000\n C C6 1.0 0.9791570000000004 0.254784 0.36972700000000014 1.0000\n N N1 1.0 0.63698 0.865852 0.856867 1.0000\n N N2 1.0 0.36301999999999995 0.13414800000000007 0.1431330000000001 1.0000\n Cl Cl1 1.0 0.39859999999999984 0.2704630000000001 0.7691980000000004 1.0000\n Cl Cl2 1.0 0.6013999999999999 0.7295370000000003 0.2308020000000001 1.0000\n Cl Cl3 1.0 0.8009050000000002 0.19812300000000016 0.8904190000000003 1.0000\n Cl Cl4 1.0 0.19909499999999983 0.8018770000000003 0.10958100000000004 1.0000\n Rg Rg1 1.0 0.2977236160000001 0.20766734800000008 0.36259421600000014 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1cbfa6c-a6e8-414f-90a2-9c41a8704e3c", "mp_id": "mp-1181370", "action_prompt": "Insert a Sm atom in the line between atoms at indices 12 and 10, and the inserted atom must be 9.22 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3LuB2P2O14\n_chemical_formula_sum \"K3 Lu1 B2 P2 O14\"\n_cell_length_a 13.03214535\n_cell_length_b 13.032145350000002\n_cell_length_c 13.03214554\n_cell_angle_alpha 24.943610690000014\n_cell_angle_beta 24.943610690000014\n_cell_angle_gamma 24.943608899999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999983 0.5000000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.39854099999999987 0.39854100000000003 0.398541 1.0000\n K K3 1.0 0.6014589999999999 0.6014590000000001 0.601459 1.0000\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.11390600000000002 0.113906 0.113906 1.0000\n B B2 1.0 0.8860939999999999 0.8860940000000002 0.8860939999999999 1.0000\n P P1 1.0 0.7122930000000001 0.712293 0.712293 1.0000\n P P2 1.0 0.2877070000000001 0.28770699999999994 0.287707 1.0000\n O O1 1.0 0.842073 0.8581600000000001 0.399482 1.0000\n O O2 1.0 0.85816 0.3994820000000001 0.842073 1.0000\n O O3 1.0 0.3994820000000002 0.8420729999999998 0.8581599999999999 1.0000\n O O4 1.0 0.15792700000000004 0.14183999999999994 0.600518 1.0000\n O O5 1.0 0.1418399999999999 0.600518 0.157927 1.0000\n O O6 1.0 0.6005179999999999 0.157927 0.14184 1.0000\n O O7 1.0 0.7542050000000003 0.754205 0.754205 1.0000\n O O8 1.0 0.24579499999999993 0.245795 0.245795 1.0000\n O O9 1.0 0.18301400000000004 0.844919 0.317538 1.0000\n O O10 1.0 0.844919 0.317538 0.183014 1.0000\n O O11 1.0 0.3175380000000001 0.18301399999999998 0.844919 1.0000\n O O12 1.0 0.8169860000000001 0.15508100000000002 0.682462 1.0000\n O O13 1.0 0.15508100000000008 0.682462 0.816986 1.0000\n O O14 1.0 0.682462 0.816986 0.155081 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3LuB2P2O14Sm\n_chemical_formula_sum \"K3 Lu1 B2 P2 O14 Sm1\"\n_cell_length_a 13.03214535\n_cell_length_b 13.032145350000002\n_cell_length_c 13.03214554\n_cell_angle_alpha 24.943610690000014\n_cell_angle_beta 24.943610690000014\n_cell_angle_gamma 24.943608899999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999983 0.5000000000000001 0.4999999999999999 1.0000\n K K2 1.0 0.39854099999999987 0.39854100000000003 0.398541 1.0000\n K K3 1.0 0.6014589999999999 0.6014590000000001 0.601459 1.0000\n Lu Lu1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.11390600000000002 0.113906 0.113906 1.0000\n B B2 1.0 0.8860939999999999 0.8860940000000002 0.8860939999999999 1.0000\n P P1 1.0 0.7122930000000001 0.712293 0.712293 1.0000\n P P2 1.0 0.2877070000000001 0.28770699999999994 0.287707 1.0000\n O O1 1.0 0.842073 0.8581600000000001 0.399482 1.0000\n O O2 1.0 0.85816 0.3994820000000001 0.842073 1.0000\n O O3 1.0 0.3994820000000002 0.8420729999999998 0.8581599999999999 1.0000\n O O4 1.0 0.15792700000000004 0.14183999999999994 0.600518 1.0000\n O O5 1.0 0.1418399999999999 0.600518 0.157927 1.0000\n O O6 1.0 0.6005179999999999 0.157927 0.14184 1.0000\n O O7 1.0 0.7542050000000003 0.754205 0.754205 1.0000\n O O8 1.0 0.24579499999999993 0.245795 0.245795 1.0000\n O O9 1.0 0.18301400000000004 0.844919 0.317538 1.0000\n O O10 1.0 0.844919 0.317538 0.183014 1.0000\n O O11 1.0 0.3175380000000001 0.18301399999999998 0.844919 1.0000\n O O12 1.0 0.8169860000000001 0.15508100000000002 0.682462 1.0000\n O O13 1.0 0.15508100000000008 0.682462 0.816986 1.0000\n O O14 1.0 0.682462 0.816986 0.155081 1.0000\n Sm Sm1 1.0 0.2979710520000001 0.7469003299999999 0.582268198 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "899c90eb-e324-47f9-b75e-6131a9182e3f", "mp_id": "mp-674329", "action_prompt": "Insert a Rh atom in the line between atoms at indices 3 and 13, and the inserted atom must be 5.16 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Cd2Te8\n_chemical_formula_sum \"La4 Cd2 Te8\"\n_cell_length_a 8.40221564\n_cell_length_b 8.40221564\n_cell_length_c 8.40221564\n_cell_angle_alpha 111.27333268\n_cell_angle_beta 111.27333268\n_cell_angle_gamma 105.92416972999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.375 0.9936779999999998 0.118678 1.0000\n La La2 1.0 0.7436779999999998 0.6249999999999997 0.618678 1.0000\n La La3 1.0 0.8749999999999998 0.25632199999999983 0.881322 1.0000\n La La4 1.0 0.006322000000000019 0.125 0.381322 1.0000\n Cd Cd1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.136996 0.511453 0.766156 1.0000\n Te Te2 1.0 0.004703000000000007 0.738547 0.125544 1.0000\n Te Te3 1.0 0.629159 0.863004 0.374456 1.0000\n Te Te4 1.0 0.261453 0.386996 0.266156 1.0000\n Te Te5 1.0 0.613004 0.879159 0.874456 1.0000\n Te Te6 1.0 0.48854700000000006 0.254703 0.625544 1.0000\n Te Te7 1.0 0.745297 0.370841 0.23384399999999997 1.0000\n Te Te8 1.0 0.12084099999999996 0.9952969999999999 0.733844 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Cd2Te8Rh\n_chemical_formula_sum \"La4 Cd2 Te8 Rh1\"\n_cell_length_a 8.40221564\n_cell_length_b 8.40221564\n_cell_length_c 8.40221564\n_cell_angle_alpha 111.27333268\n_cell_angle_beta 111.27333268\n_cell_angle_gamma 105.92416972999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.375 0.9936779999999998 0.118678 1.0000\n La La2 1.0 0.7436779999999998 0.6249999999999997 0.618678 1.0000\n La La3 1.0 0.8749999999999998 0.25632199999999983 0.881322 1.0000\n La La4 1.0 0.006322000000000019 0.125 0.381322 1.0000\n Cd Cd1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Cd Cd2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.136996 0.511453 0.766156 1.0000\n Te Te2 1.0 0.004703000000000007 0.738547 0.125544 1.0000\n Te Te3 1.0 0.629159 0.863004 0.374456 1.0000\n Te Te4 1.0 0.261453 0.386996 0.266156 1.0000\n Te Te5 1.0 0.613004 0.879159 0.874456 1.0000\n Te Te6 1.0 0.48854700000000006 0.254703 0.625544 1.0000\n Te Te7 1.0 0.745297 0.370841 0.23384399999999997 1.0000\n Te Te8 1.0 0.12084099999999996 0.9952969999999999 0.733844 1.0000\n Rh Rh1 1.0 0.09793719999999996 0.8212375999999999 0.6633396 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "510fc36f-7ef9-4a84-83d5-2a19265fdb2c", "mp_id": "mp-1196042", "action_prompt": "Insert a Li atom in the line between atoms at indices 33 and 63, and the inserted atom must be 2.19 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12Li\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12 Li1\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n Li Li1 1.0 0.4192860150000001 0.7235491000000002 0.7968923699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc39a5ad-d0c2-4604-bebc-cb4497c04ff1", "mp_id": "mp-1174239", "action_prompt": "Insert a Pb atom in the line between atoms at indices 12 and 0, and the inserted atom must be 4.47 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6O14\n_chemical_formula_sum \"Li8 Co6 O14\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6O14Pb\n_chemical_formula_sum \"Li8 Co6 O14 Pb1\"\n_cell_length_a 5.085458\n_cell_length_b 5.13142153\n_cell_length_c 10.33392417\n_cell_angle_alpha 84.96672674\n_cell_angle_beta 76.61225533\n_cell_angle_gamma 70.4462227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 6.549398449216314e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li2 1.0 0.57186 0.498016 0.359034 1.0000\n Li Li3 1.0 0.14233899999999997 0.50136 0.21488000000000002 1.0000\n Li Li4 1.0 0.716221 0.50061 0.069004 1.0000\n Li Li5 1.0 0.283779 0.49938999999999995 0.9309960000000002 1.0000\n Li Li6 1.0 0.8576609999999999 0.49864 0.78512 1.0000\n Li Li7 1.0 0.42813999999999997 0.501984 0.6409660000000001 1.0000\n Li Li8 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.9244900000000001 0.999671 0.638891 1.0000\n Co Co2 1.0 0.07551 0.00032899999999999894 0.361109 1.0000\n Co Co3 1.0 0.640154 0.9954900000000001 0.221914 1.0000\n Co Co4 1.0 0.21372300000000005 0.000607 0.069645 1.0000\n Co Co5 1.0 0.7862769999999999 0.9993929999999999 0.930355 1.0000\n Co Co6 1.0 0.359846 0.004509999999999998 0.7780860000000002 1.0000\n O O1 1.0 0.695453 0.778211 0.647159 1.0000\n O O2 1.0 0.21592600000000003 0.777612 0.498373 1.0000\n O O3 1.0 0.8332290000000001 0.7809269999999999 0.35039500000000007 1.0000\n O O4 1.0 0.37697000000000014 0.772871 0.223247 1.0000\n O O5 1.0 0.9607430000000002 0.763648 0.066163 1.0000\n O O6 1.0 0.519474 0.770297 0.929335 1.0000\n O O7 1.0 0.0924009999999999 0.776855 0.7776230000000001 1.0000\n O O8 1.0 0.30454699999999996 0.221789 0.35284100000000007 1.0000\n O O9 1.0 0.9075990000000003 0.223145 0.222377 1.0000\n O O10 1.0 0.480526 0.229703 0.070665 1.0000\n O O11 1.0 0.039257000000000014 0.236352 0.933837 1.0000\n O O12 1.0 0.6230300000000001 0.227129 0.776753 1.0000\n O O13 1.0 0.16677099999999995 0.219073 0.649605 1.0000\n O O14 1.0 0.784074 0.22238799999999997 0.501627 1.0000\n Pb Pb1 1.0 0.33023633999999996 0.7097450599999998 0.6807491 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2237c0c1-0d51-41b2-9725-d5aa4508e156", "mp_id": "mp-772833", "action_prompt": "Insert a Ag atom in the line between atoms at indices 20 and 27, and the inserted atom must be 3.54 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Hf4O20\n_chemical_formula_sum \"Y8 Hf4 O20\"\n_cell_length_a 3.744459\n_cell_length_b 10.754683\n_cell_length_c 11.629666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25 0.12196299999999997 0.223902 1.0000\n Y Y2 1.0 0.25 0.130358 0.560776 1.0000\n Y Y3 1.0 0.7500000000000001 0.369642 0.060776 1.0000\n Y Y4 1.0 0.7500000000000001 0.37803699999999996 0.723902 1.0000\n Y Y5 1.0 0.25 0.6219629999999999 0.276098 1.0000\n Y Y6 1.0 0.25 0.630358 0.939224 1.0000\n Y Y7 1.0 0.7500000000000001 0.8696419999999998 0.43922400000000006 1.0000\n Y Y8 1.0 0.7500000000000001 0.8780369999999998 0.776098 1.0000\n Hf Hf1 1.0 0.25 0.170142 0.8856850000000001 1.0000\n Hf Hf2 1.0 0.7500000000000001 0.329858 0.38568500000000006 1.0000\n Hf Hf3 1.0 0.25 0.670142 0.614315 1.0000\n Hf Hf4 1.0 0.7500000000000001 0.829858 0.114315 1.0000\n O O1 1.0 0.7500000000000001 0.004324999999999999 0.604633 1.0000\n O O2 1.0 0.25 0.9946829999999999 0.843752 1.0000\n O O3 1.0 0.25 0.229849 0.051444000000000004 1.0000\n O O4 1.0 0.7500000000000001 0.24500599999999997 0.88855 1.0000\n O O5 1.0 0.7500000000000001 0.24938099999999996 0.229484 1.0000\n O O6 1.0 0.25 0.250619 0.729484 1.0000\n O O7 1.0 0.25 0.254994 0.38855 1.0000\n O O8 1.0 0.7500000000000001 0.270151 0.551444 1.0000\n O O9 1.0 0.7500000000000001 0.505317 0.343752 1.0000\n O O10 1.0 0.25 0.495675 0.10463300000000002 1.0000\n O O11 1.0 0.7500000000000001 0.504325 0.895367 1.0000\n O O12 1.0 0.25 0.49468299999999993 0.656248 1.0000\n O O13 1.0 0.25 0.7298489999999997 0.448556 1.0000\n O O14 1.0 0.7500000000000001 0.7450059999999998 0.61145 1.0000\n O O15 1.0 0.7500000000000001 0.749381 0.270516 1.0000\n O O16 1.0 0.25 0.7506189999999998 0.770516 1.0000\n O O17 1.0 0.25 0.754994 0.11145000000000001 1.0000\n O O18 1.0 0.7500000000000001 0.7701509999999999 0.948556 1.0000\n O O19 1.0 0.7500000000000001 0.005316999999999999 0.156248 1.0000\n O O20 1.0 0.25 0.995675 0.395367 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Hf4O20Ag\n_chemical_formula_sum \"Y8 Hf4 O20 Ag1\"\n_cell_length_a 3.744459\n_cell_length_b 10.754683\n_cell_length_c 11.629666\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25 0.12196299999999997 0.223902 1.0000\n Y Y2 1.0 0.25 0.130358 0.560776 1.0000\n Y Y3 1.0 0.7500000000000001 0.369642 0.060776 1.0000\n Y Y4 1.0 0.7500000000000001 0.37803699999999996 0.723902 1.0000\n Y Y5 1.0 0.25 0.6219629999999999 0.276098 1.0000\n Y Y6 1.0 0.25 0.630358 0.939224 1.0000\n Y Y7 1.0 0.7500000000000001 0.8696419999999998 0.43922400000000006 1.0000\n Y Y8 1.0 0.7500000000000001 0.8780369999999998 0.776098 1.0000\n Hf Hf1 1.0 0.25 0.170142 0.8856850000000001 1.0000\n Hf Hf2 1.0 0.7500000000000001 0.329858 0.38568500000000006 1.0000\n Hf Hf3 1.0 0.25 0.670142 0.614315 1.0000\n Hf Hf4 1.0 0.7500000000000001 0.829858 0.114315 1.0000\n O O1 1.0 0.7500000000000001 0.004324999999999999 0.604633 1.0000\n O O2 1.0 0.25 0.9946829999999999 0.843752 1.0000\n O O3 1.0 0.25 0.229849 0.051444000000000004 1.0000\n O O4 1.0 0.7500000000000001 0.24500599999999997 0.88855 1.0000\n O O5 1.0 0.7500000000000001 0.24938099999999996 0.229484 1.0000\n O O6 1.0 0.25 0.250619 0.729484 1.0000\n O O7 1.0 0.25 0.254994 0.38855 1.0000\n O O8 1.0 0.7500000000000001 0.270151 0.551444 1.0000\n O O9 1.0 0.7500000000000001 0.505317 0.343752 1.0000\n O O10 1.0 0.25 0.495675 0.10463300000000002 1.0000\n O O11 1.0 0.7500000000000001 0.504325 0.895367 1.0000\n O O12 1.0 0.25 0.49468299999999993 0.656248 1.0000\n O O13 1.0 0.25 0.7298489999999997 0.448556 1.0000\n O O14 1.0 0.7500000000000001 0.7450059999999998 0.61145 1.0000\n O O15 1.0 0.7500000000000001 0.749381 0.270516 1.0000\n O O16 1.0 0.25 0.7506189999999998 0.770516 1.0000\n O O17 1.0 0.25 0.754994 0.11145000000000001 1.0000\n O O18 1.0 0.7500000000000001 0.7701509999999999 0.948556 1.0000\n O O19 1.0 0.7500000000000001 0.005316999999999999 0.156248 1.0000\n O O20 1.0 0.25 0.995675 0.395367 1.0000\n Ag Ag1 1.0 0.45150000000000007 0.6517622939999999 0.598530108 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a51b4e2-6bfc-46df-8e65-7bfe08f22b79", "mp_id": "mp-600078", "action_prompt": "Insert a Ho atom in the line between atoms at indices 40 and 39, and the inserted atom must be 11.60 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si18O36\n_chemical_formula_sum \"Si18 O36\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si18O36Ho\n_chemical_formula_sum \"Si18 O36 Ho1\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n Ho Ho1 1.0 0.4685378680000001 0.33862786799999994 0.49883630599999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33ee508c-9994-49f5-9502-a8e1902c865a", "mp_id": "mp-1412166", "action_prompt": "Insert a Ta atom in the line between atoms at indices 4 and 2, and the inserted atom must be 1.39 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2CoNi3O8\n_chemical_formula_sum \"Li2 Co1 Ni3 O8\"\n_cell_length_a 5.626273\n_cell_length_b 5.69161376\n_cell_length_c 5.8720833599999995\n_cell_angle_alpha 61.09426030000001\n_cell_angle_beta 61.373563539999985\n_cell_angle_gamma 61.52003676999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 4.438373763296023e-17 0.4999999999999998 1.0000\n Li Li2 1.0 0.4999999999999997 0.5000000000000003 0.4999999999999998 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.4999999999999997 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0022370000000000063 0.254543 0.792598 1.0000\n O O2 1.0 0.543266 0.20976700000000004 0.787204 1.0000\n O O3 1.0 0.02664599999999993 0.7412820000000001 0.8005809999999999 1.0000\n O O4 1.0 0.5430559999999999 0.7230900000000001 0.7961699999999998 1.0000\n O O5 1.0 0.45694399999999996 0.27691000000000004 0.20383 1.0000\n O O6 1.0 0.9733539999999998 0.2587180000000001 0.199419 1.0000\n O O7 1.0 0.45673399999999964 0.790233 0.212796 1.0000\n O O8 1.0 0.9977629999999997 0.7454570000000003 0.207402 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2CoNi3O8Ta\n_chemical_formula_sum \"Li2 Co1 Ni3 O8 Ta1\"\n_cell_length_a 5.626273\n_cell_length_b 5.69161376\n_cell_length_c 5.8720833599999995\n_cell_angle_alpha 61.09426030000001\n_cell_angle_beta 61.373563539999985\n_cell_angle_gamma 61.52003676999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 4.438373763296023e-17 0.4999999999999998 1.0000\n Li Li2 1.0 0.4999999999999997 0.5000000000000003 0.4999999999999998 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni3 1.0 0.4999999999999997 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.0022370000000000063 0.254543 0.792598 1.0000\n O O2 1.0 0.543266 0.20976700000000004 0.787204 1.0000\n O O3 1.0 0.02664599999999993 0.7412820000000001 0.8005809999999999 1.0000\n O O4 1.0 0.5430559999999999 0.7230900000000001 0.7961699999999998 1.0000\n O O5 1.0 0.45694399999999996 0.27691000000000004 0.20383 1.0000\n O O6 1.0 0.9733539999999998 0.2587180000000001 0.199419 1.0000\n O O7 1.0 0.45673399999999964 0.790233 0.212796 1.0000\n O O8 1.0 0.9977629999999997 0.7454570000000003 0.207402 1.0000\n Ta Ta1 1.0 0.0 0.256 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ea4fd2a-5db3-497d-bd7f-e33c57178e83", "mp_id": "mp-1033806", "action_prompt": "Insert a Sg atom in the line between atoms at indices 31 and 15, and the inserted atom must be 1.92 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14NbCO16\n_chemical_formula_sum \"Mg14 Nb1 C1 O16\"\n_cell_length_a 8.57804717\n_cell_length_b 8.57804717\n_cell_length_c 4.30450974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25980455000000013 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.74019545 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.2584594700000002 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.7415405300000002 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.25980455000000013 0.0 0.49999999999999994 1.0000\n Mg Mg8 1.0 0.2584594700000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.74019545 0.0 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.7415405300000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg11 1.0 0.2579351300000001 0.2579351300000001 0.0 1.0000\n Mg Mg12 1.0 0.2579351300000001 0.7420648700000002 0.0 1.0000\n Mg Mg13 1.0 0.7420648700000002 0.2579351300000001 0.0 1.0000\n Mg Mg14 1.0 0.7420648700000002 0.7420648700000002 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.25700715 0.0 0.0 1.0000\n O O2 1.0 0.24213373000000002 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.7429928500000001 0.0 0.0 1.0000\n O O4 1.0 0.75786627 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24911728 0.24911728 0.49999999999999994 1.0000\n O O6 1.0 0.24911728 0.75088272 0.49999999999999994 1.0000\n O O7 1.0 0.75088272 0.24911728 0.49999999999999994 1.0000\n O O8 1.0 0.75088272 0.75088272 0.49999999999999994 1.0000\n O O9 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O13 1.0 0.0 0.25700715 0.0 1.0000\n O O14 1.0 0.0 0.7429928500000001 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.24213373000000002 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.75786627 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14NbCO16Sg\n_chemical_formula_sum \"Mg14 Nb1 C1 O16 Sg1\"\n_cell_length_a 8.57804717\n_cell_length_b 8.57804717\n_cell_length_c 4.30450974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25980455000000013 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.74019545 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.2584594700000002 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.7415405300000002 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.25980455000000013 0.0 0.49999999999999994 1.0000\n Mg Mg8 1.0 0.2584594700000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.74019545 0.0 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.7415405300000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg11 1.0 0.2579351300000001 0.2579351300000001 0.0 1.0000\n Mg Mg12 1.0 0.2579351300000001 0.7420648700000002 0.0 1.0000\n Mg Mg13 1.0 0.7420648700000002 0.2579351300000001 0.0 1.0000\n Mg Mg14 1.0 0.7420648700000002 0.7420648700000002 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.25700715 0.0 0.0 1.0000\n O O2 1.0 0.24213373000000002 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.7429928500000001 0.0 0.0 1.0000\n O O4 1.0 0.75786627 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24911728 0.24911728 0.49999999999999994 1.0000\n O O6 1.0 0.24911728 0.75088272 0.49999999999999994 1.0000\n O O7 1.0 0.75088272 0.24911728 0.49999999999999994 1.0000\n O O8 1.0 0.75088272 0.75088272 0.49999999999999994 1.0000\n O O9 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O13 1.0 0.0 0.25700715 0.0 1.0000\n O O14 1.0 0.0 0.7429928500000001 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.24213373000000002 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.75786627 0.0 1.0000\n Sg Sg1 1.0 0.49999999999999994 0.53403834764 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57cc7f38-035e-4d3e-bfbe-4cfa7f32760a", "mp_id": "mp-530449", "action_prompt": "Insert a Po atom in the line between atoms at indices 30 and 69, and the inserted atom must be 6.39 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca21As14O56\n_chemical_formula_sum \"Ca21 As14 O56\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca21As14O56Po\n_chemical_formula_sum \"Ca21 As14 O56 Po1\"\n_cell_length_a 14.25577019\n_cell_length_b 14.255770190000002\n_cell_length_c 14.255769929999998\n_cell_angle_alpha 45.07982220000001\n_cell_angle_beta 45.07982220000001\n_cell_angle_gamma 45.07982107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.266622 0.2666220000000001 0.266622 1.0000\n Ca Ca2 1.0 0.19782700000000014 0.19718800000000003 0.611407 1.0000\n Ca Ca3 1.0 0.611407 0.197827 0.197188 1.0000\n Ca Ca4 1.0 0.197188 0.6114070000000001 0.197827 1.0000\n Ca Ca5 1.0 0.3180900000000004 0.272285 0.724758 1.0000\n Ca Ca6 1.0 0.7247579999999999 0.3180900000000001 0.272285 1.0000\n Ca Ca7 1.0 0.699899 0.11022099999999997 0.697848 1.0000\n Ca Ca8 1.0 0.272285 0.724758 0.31809 1.0000\n Ca Ca9 1.0 0.9188920000000002 0.32043400000000005 0.359714 1.0000\n Ca Ca10 1.0 0.3204339999999999 0.3597140000000001 0.918892 1.0000\n Ca Ca11 1.0 0.110221 0.697848 0.699899 1.0000\n Ca Ca12 1.0 0.6978479999999999 0.6998990000000002 0.110221 1.0000\n Ca Ca13 1.0 0.8248589999999998 0.2034250000000001 0.800687 1.0000\n Ca Ca14 1.0 0.3597140000000002 0.9188920000000003 0.320434 1.0000\n Ca Ca15 1.0 0.5756660000000001 0.5756659999999999 0.5756660000000001 1.0000\n Ca Ca16 1.0 0.20342599999999994 0.8006870000000001 0.824859 1.0000\n Ca Ca17 1.0 0.8006870000000001 0.8248590000000001 0.20342500000000002 1.0000\n Ca Ca18 1.0 0.8282100000000001 0.4175360000000001 0.85963 1.0000\n Ca Ca19 1.0 0.85963 0.82821 0.417536 1.0000\n Ca Ca20 1.0 0.41753600000000035 0.85963 0.82821 1.0000\n Ca Ca21 1.0 0.767508 0.7675079999999999 0.7675080000000002 1.0000\n As As1 1.0 0.0007530000000000004 0.0007530000000000003 0.000753 1.0000\n As As2 1.0 0.08429799999999997 0.03839600000000009 0.582373 1.0000\n As As3 1.0 0.582373 0.084298 0.038396000000000007 1.0000\n As As4 1.0 0.03839600000000005 0.582373 0.084298 1.0000\n As As5 1.0 0.5833429999999998 0.08316399999999997 0.5389640000000001 1.0000\n As As6 1.0 0.08316399999999981 0.5389640000000002 0.583343 1.0000\n As As7 1.0 0.538964 0.583343 0.083164 1.0000\n As As8 1.0 0.49900700000000014 0.499007 0.49900700000000003 1.0000\n As As9 1.0 0.9320970000000004 0.464428 0.502527 1.0000\n As As10 1.0 0.46442800000000023 0.5025269999999998 0.932097 1.0000\n As As11 1.0 0.5025269999999992 0.9320970000000006 0.46442800000000006 1.0000\n As As12 1.0 0.960326 0.44452100000000005 0.994858 1.0000\n As As13 1.0 0.9948580000000004 0.960326 0.444521 1.0000\n As As14 1.0 0.4445209999999998 0.9948580000000001 0.960326 1.0000\n O O1 1.0 0.15046600000000004 0.125002 0.395025 1.0000\n O O2 1.0 0.39502500000000007 0.15046600000000004 0.125002 1.0000\n O O3 1.0 0.12500199999999984 0.39502500000000024 0.150466 1.0000\n O O4 1.0 0.09861800000000003 0.08328100000000001 0.65508 1.0000\n O O5 1.0 0.6550800000000003 0.09861799999999998 0.083281 1.0000\n O O6 1.0 0.3933710000000001 0.11695199999999999 0.402476 1.0000\n O O7 1.0 0.16747999999999988 0.006414000000000027 0.863313 1.0000\n O O8 1.0 0.40247599999999994 0.3933710000000002 0.11695200000000001 1.0000\n O O9 1.0 0.11695199999999992 0.40247600000000006 0.393371 1.0000\n O O10 1.0 0.08328100000000005 0.6550800000000002 0.098618 1.0000\n O O11 1.0 0.8633130000000003 0.16748000000000005 0.006414 1.0000\n O O12 1.0 0.40168399999999993 0.14875699999999994 0.5949900000000001 1.0000\n O O13 1.0 0.6890080000000001 0.12694000000000005 0.355519 1.0000\n O O14 1.0 0.372254 0.010293999999999994 0.890248 1.0000\n O O15 1.0 0.59499 0.401684 0.148757 1.0000\n O O16 1.0 0.12693999999999997 0.35551899999999986 0.6890080000000002 1.0000\n O O17 1.0 0.14875699999999994 0.5949900000000001 0.401684 1.0000\n O O18 1.0 0.5953449999999999 0.154419 0.587327 1.0000\n O O19 1.0 0.006413999999999879 0.8633130000000002 0.16748 1.0000\n O O20 1.0 0.8902480000000003 0.372254 0.010294 1.0000\n O O21 1.0 0.35551900000000003 0.689008 0.12694 1.0000\n O O22 1.0 0.9167980000000002 0.146405 0.372534 1.0000\n O O23 1.0 0.43175600000000003 0.169338 0.868405 1.0000\n O O24 1.0 0.4547439999999999 0.45474400000000004 0.454744 1.0000\n O O25 1.0 0.154419 0.587327 0.595345 1.0000\n O O26 1.0 0.5873269999999999 0.5953450000000001 0.154419 1.0000\n O O27 1.0 0.14640500000000015 0.3725339999999999 0.9167980000000001 1.0000\n O O28 1.0 0.8684050000000003 0.43175600000000003 0.169338 1.0000\n O O29 1.0 0.010294000000000096 0.890248 0.372254 1.0000\n O O30 1.0 0.9017690000000002 0.10179800000000001 0.645987 1.0000\n O O31 1.0 0.661343 0.37270100000000006 0.520278 1.0000\n O O32 1.0 0.6292720000000002 0.19035600000000003 0.854675 1.0000\n O O33 1.0 0.37270099999999995 0.520278 0.6613430000000001 1.0000\n O O34 1.0 0.5202779999999999 0.661343 0.372701 1.0000\n O O35 1.0 0.3725339999999999 0.916798 0.146405 1.0000\n O O36 1.0 0.16933800000000002 0.868405 0.431756 1.0000\n O O37 1.0 0.10179799999999974 0.6459870000000001 0.9017690000000002 1.0000\n O O38 1.0 0.8546750000000001 0.629272 0.190356 1.0000\n O O39 1.0 0.8305459999999998 0.417874 0.525244 1.0000\n O O40 1.0 0.4178740000000004 0.525244 0.830546 1.0000\n O O41 1.0 0.6459870000000001 0.901769 0.101798 1.0000\n O O42 1.0 0.19035599999999978 0.854675 0.629272 1.0000\n O O43 1.0 0.649621 0.4300110000000001 0.859123 1.0000\n O O44 1.0 0.9347280000000006 0.36148800000000003 0.671089 1.0000\n O O45 1.0 0.525244 0.8305460000000001 0.417874 1.0000\n O O46 1.0 0.8591230000000001 0.649621 0.430011 1.0000\n O O47 1.0 0.3614879999999999 0.6710890000000002 0.9347280000000001 1.0000\n O O48 1.0 0.43001100000000014 0.8591230000000001 0.649621 1.0000\n O O49 1.0 0.6710889999999998 0.9347280000000002 0.361488 1.0000\n O O50 1.0 0.895989 0.6251820000000001 0.650452 1.0000\n O O51 1.0 0.6251820000000001 0.650452 0.895989 1.0000\n O O52 1.0 0.6504520000000001 0.8959890000000001 0.625182 1.0000\n O O53 1.0 0.900528 0.6318440000000001 0.8946060000000001 1.0000\n O O54 1.0 0.6318440000000001 0.894606 0.900528 1.0000\n O O55 1.0 0.8946060000000002 0.9005280000000002 0.6318440000000001 1.0000\n O O56 1.0 0.9552870000000001 0.9552870000000002 0.9552870000000001 1.0000\n Po Po1 1.0 0.398080532 0.801630662 0.364827376 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c77d625-3588-4c71-84ab-4a8536854ad0", "mp_id": "mp-1105910", "action_prompt": "Insert a S atom in the line between atoms at indices 8 and 4, and the inserted atom must be 1.18 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu2Zn17\n_chemical_formula_sum \"Pu2 Zn17\"\n_cell_length_a 6.73338651\n_cell_length_b 6.730570040000001\n_cell_length_c 6.7377318100000005\n_cell_angle_alpha 82.71205549\n_cell_angle_beta 82.65577715\n_cell_angle_gamma 82.77235322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.66341992 0.6637512900000001 0.6632078000000001 1.0000\n Pu Pu2 1.0 0.3365800800000001 0.3362487100000001 0.3367922000000001 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn3 1.0 0.5 0.0 0.0 1.0000\n Zn Zn4 1.0 0.2941071699999999 0.7057197700000001 0.9997204500000001 1.0000\n Zn Zn5 1.0 0.7067428400000001 0.9996752 0.2934142 1.0000\n Zn Zn6 1.0 0.0002683399999999964 0.29402665 0.70573816 1.0000\n Zn Zn7 1.0 0.29325716 0.000324799999999995 0.7065858 1.0000\n Zn Zn8 1.0 0.9997316600000002 0.7059733500000003 0.29426184 1.0000\n Zn Zn9 1.0 0.7058928300000002 0.29428023 0.00027955 1.0000\n Zn Zn10 1.0 0.35014446000000005 0.35012591 0.84025483 1.0000\n Zn Zn11 1.0 0.3500402200000002 0.84025572 0.35007622 1.0000\n Zn Zn12 1.0 0.84011316 0.35009498 0.35006589 1.0000\n Zn Zn13 1.0 0.6498555400000001 0.64987409 0.15974517000000002 1.0000\n Zn Zn14 1.0 0.6499597800000004 0.15974428 0.64992378 1.0000\n Zn Zn15 1.0 0.15988684000000009 0.64990502 0.64993411 1.0000\n Zn Zn16 1.0 0.90040346 0.9006308300000001 0.9003015000000002 1.0000\n Zn Zn17 1.0 0.09959654 0.09936917 0.09969850000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu2Zn17S\n_chemical_formula_sum \"Pu2 Zn17 S1\"\n_cell_length_a 6.73338651\n_cell_length_b 6.730570040000001\n_cell_length_c 6.7377318100000005\n_cell_angle_alpha 82.71205549\n_cell_angle_beta 82.65577715\n_cell_angle_gamma 82.77235322\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.66341992 0.6637512900000001 0.6632078000000001 1.0000\n Pu Pu2 1.0 0.3365800800000001 0.3362487100000001 0.3367922000000001 1.0000\n Zn Zn1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn3 1.0 0.5 0.0 0.0 1.0000\n Zn Zn4 1.0 0.2941071699999999 0.7057197700000001 0.9997204500000001 1.0000\n Zn Zn5 1.0 0.7067428400000001 0.9996752 0.2934142 1.0000\n Zn Zn6 1.0 0.0002683399999999964 0.29402665 0.70573816 1.0000\n Zn Zn7 1.0 0.29325716 0.000324799999999995 0.7065858 1.0000\n Zn Zn8 1.0 0.9997316600000002 0.7059733500000003 0.29426184 1.0000\n Zn Zn9 1.0 0.7058928300000002 0.29428023 0.00027955 1.0000\n Zn Zn10 1.0 0.35014446000000005 0.35012591 0.84025483 1.0000\n Zn Zn11 1.0 0.3500402200000002 0.84025572 0.35007622 1.0000\n Zn Zn12 1.0 0.84011316 0.35009498 0.35006589 1.0000\n Zn Zn13 1.0 0.6498555400000001 0.64987409 0.15974517000000002 1.0000\n Zn Zn14 1.0 0.6499597800000004 0.15974428 0.64992378 1.0000\n Zn Zn15 1.0 0.15988684000000009 0.64990502 0.64993411 1.0000\n Zn Zn16 1.0 0.90040346 0.9006308300000001 0.9003015000000002 1.0000\n Zn Zn17 1.0 0.09959654 0.09936917 0.09969850000000002 1.0000\n S S1 1.0 0.34432264147999997 0.0002445743999999847 0.5320591074000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b991d5e1-b12e-49b1-b40b-d8de3cba94c3", "mp_id": "mp-2230615", "action_prompt": "Insert a Gd atom in the line between atoms at indices 13 and 1, and the inserted atom must be 3.10 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo5SnO12\n_chemical_formula_sum \"Mg1 Co5 Sn1 O12\"\n_cell_length_a 5.16798225\n_cell_length_b 5.06228585\n_cell_length_c 10.05426768\n_cell_angle_alpha 93.92568172\n_cell_angle_beta 97.56611219000001\n_cell_angle_gamma 59.34081011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22359599999999996 0.350959 0.743102 1.0000\n Co Co1 1.0 0.17564700000000008 0.6803249999999998 0.497887 1.0000\n Co Co2 1.0 0.6462769999999999 0.679654 0.9971900000000001 1.0000\n Co Co3 1.0 0.319853 0.342361 0.01187 1.0000\n Co Co4 1.0 0.8405800000000001 0.350249 0.491752 1.0000\n Co Co5 1.0 0.506127 0.01967 0.497674 1.0000\n Sn Sn1 1.0 0.9850479999999999 0.004944 0.0009720000000000001 1.0000\n O O1 1.0 0.02856199999999999 0.649289 0.104712 1.0000\n O O2 1.0 0.2848 0.635963 0.889012 1.0000\n O O3 1.0 0.18279400000000004 0.3494459999999999 0.401734 1.0000\n O O4 1.0 0.4768119999999999 0.685796 0.41125100000000003 1.0000\n O O5 1.0 0.495026 0.349433 0.605279 1.0000\n O O6 1.0 0.19932799999999998 0.031942 0.594944 1.0000\n O O7 1.0 0.8804889999999997 0.669822 0.594703 1.0000\n O O8 1.0 0.650326 0.369786 0.097217 1.0000\n O O9 1.0 0.364426 0.005623 0.10041300000000002 1.0000\n O O10 1.0 0.979864 0.35004699999999994 0.8966230000000001 1.0000\n O O11 1.0 0.590741 0.023539 0.896585 1.0000\n O O12 1.0 0.813454 0.013652 0.41082900000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo5SnO12Gd\n_chemical_formula_sum \"Mg1 Co5 Sn1 O12 Gd1\"\n_cell_length_a 5.16798225\n_cell_length_b 5.06228585\n_cell_length_c 10.05426768\n_cell_angle_alpha 93.92568172\n_cell_angle_beta 97.56611219000001\n_cell_angle_gamma 59.34081011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.22359599999999996 0.350959 0.743102 1.0000\n Co Co1 1.0 0.17564700000000008 0.6803249999999998 0.497887 1.0000\n Co Co2 1.0 0.6462769999999999 0.679654 0.9971900000000001 1.0000\n Co Co3 1.0 0.319853 0.342361 0.01187 1.0000\n Co Co4 1.0 0.8405800000000001 0.350249 0.491752 1.0000\n Co Co5 1.0 0.506127 0.01967 0.497674 1.0000\n Sn Sn1 1.0 0.9850479999999999 0.004944 0.0009720000000000001 1.0000\n O O1 1.0 0.02856199999999999 0.649289 0.104712 1.0000\n O O2 1.0 0.2848 0.635963 0.889012 1.0000\n O O3 1.0 0.18279400000000004 0.3494459999999999 0.401734 1.0000\n O O4 1.0 0.4768119999999999 0.685796 0.41125100000000003 1.0000\n O O5 1.0 0.495026 0.349433 0.605279 1.0000\n O O6 1.0 0.19932799999999998 0.031942 0.594944 1.0000\n O O7 1.0 0.8804889999999997 0.669822 0.594703 1.0000\n O O8 1.0 0.650326 0.369786 0.097217 1.0000\n O O9 1.0 0.364426 0.005623 0.10041300000000002 1.0000\n O O10 1.0 0.979864 0.35004699999999994 0.8966230000000001 1.0000\n O O11 1.0 0.590741 0.023539 0.896585 1.0000\n O O12 1.0 0.813454 0.013652 0.41082900000000006 1.0000\n Gd Gd1 1.0 0.27714424800000004 0.6788125679999998 0.511828504 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc219d4b-8248-4a5b-8a17-7bc5b4fbe5d5", "mp_id": "mp-1033806", "action_prompt": "Insert a Mn atom in the line between atoms at indices 10 and 30, and the inserted atom must be 1.08 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14NbCO16\n_chemical_formula_sum \"Mg14 Nb1 C1 O16\"\n_cell_length_a 8.57804717\n_cell_length_b 8.57804717\n_cell_length_c 4.30450974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25980455000000013 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.74019545 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.2584594700000002 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.7415405300000002 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.25980455000000013 0.0 0.49999999999999994 1.0000\n Mg Mg8 1.0 0.2584594700000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.74019545 0.0 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.7415405300000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg11 1.0 0.2579351300000001 0.2579351300000001 0.0 1.0000\n Mg Mg12 1.0 0.2579351300000001 0.7420648700000002 0.0 1.0000\n Mg Mg13 1.0 0.7420648700000002 0.2579351300000001 0.0 1.0000\n Mg Mg14 1.0 0.7420648700000002 0.7420648700000002 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.25700715 0.0 0.0 1.0000\n O O2 1.0 0.24213373000000002 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.7429928500000001 0.0 0.0 1.0000\n O O4 1.0 0.75786627 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24911728 0.24911728 0.49999999999999994 1.0000\n O O6 1.0 0.24911728 0.75088272 0.49999999999999994 1.0000\n O O7 1.0 0.75088272 0.24911728 0.49999999999999994 1.0000\n O O8 1.0 0.75088272 0.75088272 0.49999999999999994 1.0000\n O O9 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O13 1.0 0.0 0.25700715 0.0 1.0000\n O O14 1.0 0.0 0.7429928500000001 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.24213373000000002 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.75786627 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14NbCO16Mn\n_chemical_formula_sum \"Mg14 Nb1 C1 O16 Mn1\"\n_cell_length_a 8.57804717\n_cell_length_b 8.57804717\n_cell_length_c 4.30450974\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25980455000000013 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.74019545 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.2584594700000002 0.49999999999999994 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.7415405300000002 0.49999999999999994 1.0000\n Mg Mg7 1.0 0.25980455000000013 0.0 0.49999999999999994 1.0000\n Mg Mg8 1.0 0.2584594700000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg9 1.0 0.74019545 0.0 0.49999999999999994 1.0000\n Mg Mg10 1.0 0.7415405300000002 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg11 1.0 0.2579351300000001 0.2579351300000001 0.0 1.0000\n Mg Mg12 1.0 0.2579351300000001 0.7420648700000002 0.0 1.0000\n Mg Mg13 1.0 0.7420648700000002 0.2579351300000001 0.0 1.0000\n Mg Mg14 1.0 0.7420648700000002 0.7420648700000002 0.0 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.25700715 0.0 0.0 1.0000\n O O2 1.0 0.24213373000000002 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.7429928500000001 0.0 0.0 1.0000\n O O4 1.0 0.75786627 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24911728 0.24911728 0.49999999999999994 1.0000\n O O6 1.0 0.24911728 0.75088272 0.49999999999999994 1.0000\n O O7 1.0 0.75088272 0.24911728 0.49999999999999994 1.0000\n O O8 1.0 0.75088272 0.75088272 0.49999999999999994 1.0000\n O O9 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O13 1.0 0.0 0.25700715 0.0 1.0000\n O O14 1.0 0.0 0.7429928500000001 0.0 1.0000\n O O15 1.0 0.49999999999999994 0.24213373000000002 0.0 1.0000\n O O16 1.0 0.49999999999999994 0.75786627 0.0 1.0000\n Mn Mn1 1.0 0.38380886240000006 0.2497184020000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1851badb-8563-4d2f-bbd6-4d0d7e20118c", "mp_id": "mp-1647971", "action_prompt": "Insert a Tl atom in the line between atoms at indices 22 and 45, and the inserted atom must be 3.06 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2P8H8O28\n_chemical_formula_sum \"Li2 V2 P8 H8 O28\"\n_cell_length_a 7.32070403\n_cell_length_b 9.72382835\n_cell_length_c 8.3510766\n_cell_angle_alpha 69.39754332\n_cell_angle_beta 102.11270466\n_cell_angle_gamma 76.94636353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.48450100000000007 0.7653430000000001 0.24086999999999992 1.0000\n Li Li2 1.0 0.5154329999999997 0.23441600000000007 0.7590649999999999 1.0000\n V V1 1.0 0.9999649999999999 0.4999999999999999 0.500031 1.0000\n V V2 1.0 0.9999579999999999 0.9999480000000003 0.9999649999999997 1.0000\n P P1 1.0 0.17923699999999987 0.10528800000000012 0.6246089999999996 1.0000\n P P2 1.0 0.180853 0.604621 0.124771 1.0000\n P P3 1.0 0.8191559999999999 0.395462 0.8752469999999997 1.0000\n P P4 1.0 0.8207030000000001 0.8947510000000001 0.3753129999999999 1.0000\n P P5 1.0 0.605739 0.882207 0.879516 1.0000\n P P6 1.0 0.6056009999999998 0.3826880000000001 0.3800399999999998 1.0000\n P P7 1.0 0.39447000000000004 0.617383 0.6200319999999997 1.0000\n P P8 1.0 0.3943360000000001 0.11777499999999999 0.120479 1.0000\n H H1 1.0 0.7421140000000002 0.8446619999999999 0.678942 1.0000\n H H2 1.0 0.73762 0.34487 0.17828299999999997 1.0000\n H H3 1.0 0.2623609999999999 0.6550880000000001 0.8217779999999997 1.0000\n H H4 1.0 0.257804 0.15526700000000002 0.3210069999999999 1.0000\n H H5 1.0 0.971139 0.476841 0.16164099999999992 1.0000\n H H6 1.0 0.9715430000000002 0.9756400000000001 0.6613699999999997 1.0000\n H H7 1.0 0.028306999999999954 0.024419000000000055 0.3385969999999998 1.0000\n H H8 1.0 0.029026999999999997 0.523101 0.838599 1.0000\n O O1 1.0 0.13208600000000004 0.2698229999999999 0.609196 1.0000\n O O2 1.0 0.131504 0.770528 0.106818 1.0000\n O O3 1.0 0.868323 0.22962599999999994 0.892989 1.0000\n O O4 1.0 0.8680110000000001 0.730185 0.390818 1.0000\n O O5 1.0 0.14585199999999998 0.08557000000000003 0.4502479999999998 1.0000\n O O6 1.0 0.14885399999999993 0.584166 0.9510029999999997 1.0000\n O O7 1.0 0.851272 0.415733 0.049124 1.0000\n O O8 1.0 0.8539929999999999 0.914498 0.549639 1.0000\n O O9 1.0 0.7403770000000001 0.977292 0.912092 1.0000\n O O10 1.0 0.74567 0.4728109999999999 0.413501 1.0000\n O O11 1.0 0.254579 0.5270950000000001 0.5866999999999997 1.0000\n O O12 1.0 0.25965599999999994 0.02274200000000001 0.08781899999999995 1.0000\n O O13 1.0 0.437634 0.7199380000000001 0.4642149999999998 1.0000\n O O14 1.0 0.43619 0.22093499999999996 0.964274 1.0000\n O O15 1.0 0.563872 0.779043 0.035691 1.0000\n O O16 1.0 0.562311 0.280128 0.5357449999999999 1.0000\n O O17 1.0 0.404629 0.027013000000000023 0.741782 1.0000\n O O18 1.0 0.405208 0.528667 0.243391 1.0000\n O O19 1.0 0.59485 0.47149700000000033 0.7566479999999997 1.0000\n O O20 1.0 0.595335 0.972862 0.258113 1.0000\n O O21 1.0 0.6792279999999999 0.7925900000000001 0.770495 1.0000\n O O22 1.0 0.6740819999999998 0.292975 0.268975 1.0000\n O O23 1.0 0.32580899999999985 0.7070850000000002 0.7310299999999996 1.0000\n O O24 1.0 0.320801 0.207327 0.22952799999999993 1.0000\n O O25 1.0 0.054503999999999886 0.01860200000000014 0.7379679999999996 1.0000\n O O26 1.0 0.05548500000000001 0.518864 0.23793699999999993 1.0000\n O O27 1.0 0.944656 0.4811369999999999 0.762192 1.0000\n O O28 1.0 0.945359 0.9815 0.26191699999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2P8H8O28Tl\n_chemical_formula_sum \"Li2 V2 P8 H8 O28 Tl1\"\n_cell_length_a 7.32070403\n_cell_length_b 9.72382835\n_cell_length_c 8.3510766\n_cell_angle_alpha 69.39754332\n_cell_angle_beta 102.11270466\n_cell_angle_gamma 76.94636353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.48450100000000007 0.7653430000000001 0.24086999999999992 1.0000\n Li Li2 1.0 0.5154329999999997 0.23441600000000007 0.7590649999999999 1.0000\n V V1 1.0 0.9999649999999999 0.4999999999999999 0.500031 1.0000\n V V2 1.0 0.9999579999999999 0.9999480000000003 0.9999649999999997 1.0000\n P P1 1.0 0.17923699999999987 0.10528800000000012 0.6246089999999996 1.0000\n P P2 1.0 0.180853 0.604621 0.124771 1.0000\n P P3 1.0 0.8191559999999999 0.395462 0.8752469999999997 1.0000\n P P4 1.0 0.8207030000000001 0.8947510000000001 0.3753129999999999 1.0000\n P P5 1.0 0.605739 0.882207 0.879516 1.0000\n P P6 1.0 0.6056009999999998 0.3826880000000001 0.3800399999999998 1.0000\n P P7 1.0 0.39447000000000004 0.617383 0.6200319999999997 1.0000\n P P8 1.0 0.3943360000000001 0.11777499999999999 0.120479 1.0000\n H H1 1.0 0.7421140000000002 0.8446619999999999 0.678942 1.0000\n H H2 1.0 0.73762 0.34487 0.17828299999999997 1.0000\n H H3 1.0 0.2623609999999999 0.6550880000000001 0.8217779999999997 1.0000\n H H4 1.0 0.257804 0.15526700000000002 0.3210069999999999 1.0000\n H H5 1.0 0.971139 0.476841 0.16164099999999992 1.0000\n H H6 1.0 0.9715430000000002 0.9756400000000001 0.6613699999999997 1.0000\n H H7 1.0 0.028306999999999954 0.024419000000000055 0.3385969999999998 1.0000\n H H8 1.0 0.029026999999999997 0.523101 0.838599 1.0000\n O O1 1.0 0.13208600000000004 0.2698229999999999 0.609196 1.0000\n O O2 1.0 0.131504 0.770528 0.106818 1.0000\n O O3 1.0 0.868323 0.22962599999999994 0.892989 1.0000\n O O4 1.0 0.8680110000000001 0.730185 0.390818 1.0000\n O O5 1.0 0.14585199999999998 0.08557000000000003 0.4502479999999998 1.0000\n O O6 1.0 0.14885399999999993 0.584166 0.9510029999999997 1.0000\n O O7 1.0 0.851272 0.415733 0.049124 1.0000\n O O8 1.0 0.8539929999999999 0.914498 0.549639 1.0000\n O O9 1.0 0.7403770000000001 0.977292 0.912092 1.0000\n O O10 1.0 0.74567 0.4728109999999999 0.413501 1.0000\n O O11 1.0 0.254579 0.5270950000000001 0.5866999999999997 1.0000\n O O12 1.0 0.25965599999999994 0.02274200000000001 0.08781899999999995 1.0000\n O O13 1.0 0.437634 0.7199380000000001 0.4642149999999998 1.0000\n O O14 1.0 0.43619 0.22093499999999996 0.964274 1.0000\n O O15 1.0 0.563872 0.779043 0.035691 1.0000\n O O16 1.0 0.562311 0.280128 0.5357449999999999 1.0000\n O O17 1.0 0.404629 0.027013000000000023 0.741782 1.0000\n O O18 1.0 0.405208 0.528667 0.243391 1.0000\n O O19 1.0 0.59485 0.47149700000000033 0.7566479999999997 1.0000\n O O20 1.0 0.595335 0.972862 0.258113 1.0000\n O O21 1.0 0.6792279999999999 0.7925900000000001 0.770495 1.0000\n O O22 1.0 0.6740819999999998 0.292975 0.268975 1.0000\n O O23 1.0 0.32580899999999985 0.7070850000000002 0.7310299999999996 1.0000\n O O24 1.0 0.320801 0.207327 0.22952799999999993 1.0000\n O O25 1.0 0.054503999999999886 0.01860200000000014 0.7379679999999996 1.0000\n O O26 1.0 0.05548500000000001 0.518864 0.23793699999999993 1.0000\n O O27 1.0 0.944656 0.4811369999999999 0.762192 1.0000\n O O28 1.0 0.945359 0.9815 0.26191699999999996 1.0000\n Tl Tl1 1.0 0.48141211199999995 0.367303288 0.581184248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b46fb664-623c-4fa7-8f37-84bd2f5eaba0", "mp_id": "mp-1177033", "action_prompt": "Insert a Md atom in the line between atoms at indices 51 and 23, and the inserted atom must be 1.18 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn6V2P12O48\n_chemical_formula_sum \"Li12 Mn6 V2 P12 O48\"\n_cell_length_a 8.612399\n_cell_length_b 8.7233025\n_cell_length_c 12.37088277\n_cell_angle_alpha 89.88344668\n_cell_angle_beta 88.10445251\n_cell_angle_gamma 89.83653874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.921263 0.08936299999999997 0.695892 1.0000\n Li Li2 1.0 0.9274560000000001 0.694152 0.759744 1.0000\n Li Li3 1.0 0.788715 0.77686 0.17651299999999995 1.0000\n Li Li4 1.0 0.7057680000000001 0.281667 0.32652 1.0000\n Li Li5 1.0 0.577342 0.196969 0.7418799999999999 1.0000\n Li Li6 1.0 0.58308 0.583688 0.804672 1.0000\n Li Li7 1.0 0.417689 0.41382899999999984 0.196291 1.0000\n Li Li8 1.0 0.417644 0.8055069999999999 0.262733 1.0000\n Li Li9 1.0 0.293493 0.716719 0.670313 1.0000\n Li Li10 1.0 0.2105890000000001 0.218101 0.827621 1.0000\n Li Li11 1.0 0.083144 0.304882 0.237021 1.0000\n Li Li12 1.0 0.079429 0.917613 0.300541 1.0000\n Mn Mn1 1.0 0.752885 0.538335 0.603151 1.0000\n Mn Mn2 1.0 0.747343 0.959706 0.390955 1.0000\n Mn Mn3 1.0 0.252608 0.044166 0.609369 1.0000\n Mn Mn4 1.0 0.24788000000000002 0.54026 0.891266 1.0000\n Mn Mn5 1.0 0.250706 0.9606229999999999 0.099493 1.0000\n Mn Mn6 1.0 0.24868600000000002 0.46374 0.3997789999999999 1.0000\n V V1 1.0 0.748093 0.030664 0.892698 1.0000\n V V2 1.0 0.751122 0.455384 0.111251 1.0000\n P P1 1.0 0.962532 0.255473 0.4944379999999999 1.0000\n P P2 1.0 0.8988040000000002 0.38585099999999994 0.8572129999999999 1.0000\n P P3 1.0 0.895527 0.09838899999999999 0.151148 1.0000\n P P4 1.0 0.596823 0.598327 0.346935 1.0000\n P P5 1.0 0.604447 0.885544 0.644535 1.0000\n P P6 1.0 0.536258 0.744685 0.007142999999999999 1.0000\n P P7 1.0 0.459509 0.24364799999999998 0.99675 1.0000\n P P8 1.0 0.39572 0.11554999999999999 0.36163 1.0000\n P P9 1.0 0.401626 0.402802 0.657004 1.0000\n P P10 1.0 0.106319 0.9015809999999999 0.841141 1.0000\n P P11 1.0 0.10302199999999999 0.616457 0.138491 1.0000\n P P12 1.0 0.037117000000000004 0.7488169999999998 0.502542 1.0000\n O O1 1.0 0.949099 0.865604 0.430685 1.0000\n O O2 1.0 0.924993 0.893162 0.847256 1.0000\n O O3 1.0 0.9277270000000001 0.681925 0.594381 1.0000\n O O4 1.0 0.9276980000000001 0.59243 0.16570099999999996 1.0000\n O O5 1.0 0.900859 0.3748249999999999 0.577027 1.0000\n O O6 1.0 0.860153 0.21823399999999996 0.820915 1.0000\n O O7 1.0 0.860257 0.40127 0.9784649999999999 1.0000\n O O8 1.0 0.853673 0.977574 0.242954 1.0000\n O O9 1.0 0.843461 0.2610579999999999 0.18948599999999996 1.0000\n O O10 1.0 0.830237 0.180952 0.434219 1.0000\n O O11 1.0 0.825693 0.044936 0.04727799999999999 1.0000\n O O12 1.0 0.806734 0.5074079999999997 0.7939499999999999 1.0000\n O O13 1.0 0.695004 0.002978 0.713655 1.0000\n O O14 1.0 0.670041 0.545672 0.449612 1.0000\n O O15 1.0 0.668962 0.664399 0.066472 1.0000\n O O16 1.0 0.645614 0.759519 0.306227 1.0000\n O O17 1.0 0.643814 0.905607 0.523455 1.0000\n O O18 1.0 0.6412930000000001 0.71611 0.6785569999999999 1.0000\n O O19 1.0 0.635722 0.475482 0.256907 1.0000\n O O20 1.0 0.606555 0.863151 0.927917 1.0000\n O O21 1.0 0.568357 0.176167 0.905567 1.0000\n O O22 1.0 0.584151 0.393578 0.65057 1.0000\n O O23 1.0 0.573174 0.09239299999999998 0.336422 1.0000\n O O24 1.0 0.54738 0.358878 0.067474 1.0000\n O O25 1.0 0.449628 0.629194 0.935977 1.0000\n O O26 1.0 0.42712800000000006 0.9071609999999997 0.666209 1.0000\n O O27 1.0 0.414144 0.608004 0.352557 1.0000\n O O28 1.0 0.428045 0.814749 0.097596 1.0000\n O O29 1.0 0.399927 0.121859 0.07964099999999999 1.0000\n O O30 1.0 0.364272 0.523653 0.749023 1.0000\n O O31 1.0 0.359185 0.2840579999999999 0.323843 1.0000\n O O32 1.0 0.36645 0.107496 0.4850329999999999 1.0000\n O O33 1.0 0.352332 0.24125999999999997 0.696228 1.0000\n O O34 1.0 0.32305 0.319435 0.941167 1.0000\n O O35 1.0 0.327026 0.46018799999999993 0.555618 1.0000\n O O36 1.0 0.301437 0.9951839999999998 0.301107 1.0000\n O O37 1.0 0.199299 0.4955149999999999 0.198553 1.0000\n O O38 1.0 0.17943400000000004 0.9591029999999999 0.94269 1.0000\n O O39 1.0 0.170652 0.82558 0.560465 1.0000\n O O40 1.0 0.157187 0.741656 0.8009829999999999 1.0000\n O O41 1.0 0.141335 0.026404999999999994 0.750339 1.0000\n O O42 1.0 0.131927 0.609073 0.014772999999999998 1.0000\n O O43 1.0 0.139219 0.78554 0.17538799999999993 1.0000\n O O44 1.0 0.099004 0.628045 0.42116699999999996 1.0000\n O O45 1.0 0.076244 0.40746199999999994 0.833121 1.0000\n O O46 1.0 0.073049 0.323602 0.4034919999999999 1.0000\n O O47 1.0 0.077692 0.1064 0.14879 1.0000\n O O48 1.0 0.04904 0.136717 0.564419 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn6V2P12O48Md\n_chemical_formula_sum \"Li12 Mn6 V2 P12 O48 Md1\"\n_cell_length_a 8.612399\n_cell_length_b 8.7233025\n_cell_length_c 12.37088277\n_cell_angle_alpha 89.88344668\n_cell_angle_beta 88.10445251\n_cell_angle_gamma 89.83653874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.921263 0.08936299999999997 0.695892 1.0000\n Li Li2 1.0 0.9274560000000001 0.694152 0.759744 1.0000\n Li Li3 1.0 0.788715 0.77686 0.17651299999999995 1.0000\n Li Li4 1.0 0.7057680000000001 0.281667 0.32652 1.0000\n Li Li5 1.0 0.577342 0.196969 0.7418799999999999 1.0000\n Li Li6 1.0 0.58308 0.583688 0.804672 1.0000\n Li Li7 1.0 0.417689 0.41382899999999984 0.196291 1.0000\n Li Li8 1.0 0.417644 0.8055069999999999 0.262733 1.0000\n Li Li9 1.0 0.293493 0.716719 0.670313 1.0000\n Li Li10 1.0 0.2105890000000001 0.218101 0.827621 1.0000\n Li Li11 1.0 0.083144 0.304882 0.237021 1.0000\n Li Li12 1.0 0.079429 0.917613 0.300541 1.0000\n Mn Mn1 1.0 0.752885 0.538335 0.603151 1.0000\n Mn Mn2 1.0 0.747343 0.959706 0.390955 1.0000\n Mn Mn3 1.0 0.252608 0.044166 0.609369 1.0000\n Mn Mn4 1.0 0.24788000000000002 0.54026 0.891266 1.0000\n Mn Mn5 1.0 0.250706 0.9606229999999999 0.099493 1.0000\n Mn Mn6 1.0 0.24868600000000002 0.46374 0.3997789999999999 1.0000\n V V1 1.0 0.748093 0.030664 0.892698 1.0000\n V V2 1.0 0.751122 0.455384 0.111251 1.0000\n P P1 1.0 0.962532 0.255473 0.4944379999999999 1.0000\n P P2 1.0 0.8988040000000002 0.38585099999999994 0.8572129999999999 1.0000\n P P3 1.0 0.895527 0.09838899999999999 0.151148 1.0000\n P P4 1.0 0.596823 0.598327 0.346935 1.0000\n P P5 1.0 0.604447 0.885544 0.644535 1.0000\n P P6 1.0 0.536258 0.744685 0.007142999999999999 1.0000\n P P7 1.0 0.459509 0.24364799999999998 0.99675 1.0000\n P P8 1.0 0.39572 0.11554999999999999 0.36163 1.0000\n P P9 1.0 0.401626 0.402802 0.657004 1.0000\n P P10 1.0 0.106319 0.9015809999999999 0.841141 1.0000\n P P11 1.0 0.10302199999999999 0.616457 0.138491 1.0000\n P P12 1.0 0.037117000000000004 0.7488169999999998 0.502542 1.0000\n O O1 1.0 0.949099 0.865604 0.430685 1.0000\n O O2 1.0 0.924993 0.893162 0.847256 1.0000\n O O3 1.0 0.9277270000000001 0.681925 0.594381 1.0000\n O O4 1.0 0.9276980000000001 0.59243 0.16570099999999996 1.0000\n O O5 1.0 0.900859 0.3748249999999999 0.577027 1.0000\n O O6 1.0 0.860153 0.21823399999999996 0.820915 1.0000\n O O7 1.0 0.860257 0.40127 0.9784649999999999 1.0000\n O O8 1.0 0.853673 0.977574 0.242954 1.0000\n O O9 1.0 0.843461 0.2610579999999999 0.18948599999999996 1.0000\n O O10 1.0 0.830237 0.180952 0.434219 1.0000\n O O11 1.0 0.825693 0.044936 0.04727799999999999 1.0000\n O O12 1.0 0.806734 0.5074079999999997 0.7939499999999999 1.0000\n O O13 1.0 0.695004 0.002978 0.713655 1.0000\n O O14 1.0 0.670041 0.545672 0.449612 1.0000\n O O15 1.0 0.668962 0.664399 0.066472 1.0000\n O O16 1.0 0.645614 0.759519 0.306227 1.0000\n O O17 1.0 0.643814 0.905607 0.523455 1.0000\n O O18 1.0 0.6412930000000001 0.71611 0.6785569999999999 1.0000\n O O19 1.0 0.635722 0.475482 0.256907 1.0000\n O O20 1.0 0.606555 0.863151 0.927917 1.0000\n O O21 1.0 0.568357 0.176167 0.905567 1.0000\n O O22 1.0 0.584151 0.393578 0.65057 1.0000\n O O23 1.0 0.573174 0.09239299999999998 0.336422 1.0000\n O O24 1.0 0.54738 0.358878 0.067474 1.0000\n O O25 1.0 0.449628 0.629194 0.935977 1.0000\n O O26 1.0 0.42712800000000006 0.9071609999999997 0.666209 1.0000\n O O27 1.0 0.414144 0.608004 0.352557 1.0000\n O O28 1.0 0.428045 0.814749 0.097596 1.0000\n O O29 1.0 0.399927 0.121859 0.07964099999999999 1.0000\n O O30 1.0 0.364272 0.523653 0.749023 1.0000\n O O31 1.0 0.359185 0.2840579999999999 0.323843 1.0000\n O O32 1.0 0.36645 0.107496 0.4850329999999999 1.0000\n O O33 1.0 0.352332 0.24125999999999997 0.696228 1.0000\n O O34 1.0 0.32305 0.319435 0.941167 1.0000\n O O35 1.0 0.327026 0.46018799999999993 0.555618 1.0000\n O O36 1.0 0.301437 0.9951839999999998 0.301107 1.0000\n O O37 1.0 0.199299 0.4955149999999999 0.198553 1.0000\n O O38 1.0 0.17943400000000004 0.9591029999999999 0.94269 1.0000\n O O39 1.0 0.170652 0.82558 0.560465 1.0000\n O O40 1.0 0.157187 0.741656 0.8009829999999999 1.0000\n O O41 1.0 0.141335 0.026404999999999994 0.750339 1.0000\n O O42 1.0 0.131927 0.609073 0.014772999999999998 1.0000\n O O43 1.0 0.139219 0.78554 0.17538799999999993 1.0000\n O O44 1.0 0.099004 0.628045 0.42116699999999996 1.0000\n O O45 1.0 0.076244 0.40746199999999994 0.833121 1.0000\n O O46 1.0 0.073049 0.323602 0.4034919999999999 1.0000\n O O47 1.0 0.077692 0.1064 0.14879 1.0000\n O O48 1.0 0.04904 0.136717 0.564419 1.0000\n Md Md1 1.0 0.605036808 0.8218384559999999 0.8372838079999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea8ebc2a-19f0-43aa-8f7e-72903a667d05", "mp_id": "mp-1218545", "action_prompt": "Insert a Nb atom in the line between atoms at indices 18 and 7, and the inserted atom must be 0.22 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4V2As4O18\n_chemical_formula_sum \"Sr4 V2 As4 O18\"\n_cell_length_a 9.10983086\n_cell_length_b 9.10983086\n_cell_length_c 7.01112922\n_cell_angle_alpha 77.75906716\n_cell_angle_beta 77.75906716\n_cell_angle_gamma 130.5502388\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.04318299999999998 0.9545759999999999 0.251254 1.0000\n Sr Sr2 1.0 0.954576 0.043183 0.751254 1.0000\n Sr Sr3 1.0 0.6249779999999999 0.3770470000000001 0.250021 1.0000\n Sr Sr4 1.0 0.377047 0.624978 0.750021 1.0000\n V V1 1.0 0.469222 0.977834 0.025015 1.0000\n V V2 1.0 0.9778339999999999 0.46922199999999986 0.525015 1.0000\n As As1 1.0 0.42178 0.576534 0.250824 1.0000\n As As2 1.0 0.576534 0.42178 0.7508239999999999 1.0000\n As As3 1.0 0.8373859999999999 0.1614799999999999 0.249992 1.0000\n As As4 1.0 0.16147999999999998 0.8373859999999999 0.7499919999999998 1.0000\n O O1 1.0 0.227487 0.504521 0.48492099999999994 1.0000\n O O2 1.0 0.494424 0.773435 0.018725 1.0000\n O O3 1.0 0.773435 0.494424 0.518725 1.0000\n O O4 1.0 0.5045209999999999 0.22748699999999997 0.984921 1.0000\n O O5 1.0 0.211611 0.785838 0.245729 1.0000\n O O6 1.0 0.785838 0.21161100000000005 0.7457289999999998 1.0000\n O O7 1.0 0.6524509999999999 0.691951 0.271218 1.0000\n O O8 1.0 0.307383 0.346868 0.228641 1.0000\n O O9 1.0 0.346868 0.307383 0.728641 1.0000\n O O10 1.0 0.691951 0.652451 0.771218 1.0000\n O O11 1.0 0.39382999999999996 0.938006 0.7731259999999999 1.0000\n O O12 1.0 0.06321300000000002 0.604421 0.731626 1.0000\n O O13 1.0 0.604421 0.063213 0.231626 1.0000\n O O14 1.0 0.9380059999999998 0.3938299999999999 0.273126 1.0000\n O O15 1.0 0.985684 0.78413 0.977924 1.0000\n O O16 1.0 0.21606200000000003 0.013245 0.521095 1.0000\n O O17 1.0 0.013244999999999956 0.21606199999999992 0.021095 1.0000\n O O18 1.0 0.7841299999999999 0.9856839999999997 0.4779239999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4V2As4O18Nb\n_chemical_formula_sum \"Sr4 V2 As4 O18 Nb1\"\n_cell_length_a 9.10983086\n_cell_length_b 9.10983086\n_cell_length_c 7.01112922\n_cell_angle_alpha 77.75906716\n_cell_angle_beta 77.75906716\n_cell_angle_gamma 130.5502388\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.04318299999999998 0.9545759999999999 0.251254 1.0000\n Sr Sr2 1.0 0.954576 0.043183 0.751254 1.0000\n Sr Sr3 1.0 0.6249779999999999 0.3770470000000001 0.250021 1.0000\n Sr Sr4 1.0 0.377047 0.624978 0.750021 1.0000\n V V1 1.0 0.469222 0.977834 0.025015 1.0000\n V V2 1.0 0.9778339999999999 0.46922199999999986 0.525015 1.0000\n As As1 1.0 0.42178 0.576534 0.250824 1.0000\n As As2 1.0 0.576534 0.42178 0.7508239999999999 1.0000\n As As3 1.0 0.8373859999999999 0.1614799999999999 0.249992 1.0000\n As As4 1.0 0.16147999999999998 0.8373859999999999 0.7499919999999998 1.0000\n O O1 1.0 0.227487 0.504521 0.48492099999999994 1.0000\n O O2 1.0 0.494424 0.773435 0.018725 1.0000\n O O3 1.0 0.773435 0.494424 0.518725 1.0000\n O O4 1.0 0.5045209999999999 0.22748699999999997 0.984921 1.0000\n O O5 1.0 0.211611 0.785838 0.245729 1.0000\n O O6 1.0 0.785838 0.21161100000000005 0.7457289999999998 1.0000\n O O7 1.0 0.6524509999999999 0.691951 0.271218 1.0000\n O O8 1.0 0.307383 0.346868 0.228641 1.0000\n O O9 1.0 0.346868 0.307383 0.728641 1.0000\n O O10 1.0 0.691951 0.652451 0.771218 1.0000\n O O11 1.0 0.39382999999999996 0.938006 0.7731259999999999 1.0000\n O O12 1.0 0.06321300000000002 0.604421 0.731626 1.0000\n O O13 1.0 0.604421 0.063213 0.231626 1.0000\n O O14 1.0 0.9380059999999998 0.3938299999999999 0.273126 1.0000\n O O15 1.0 0.985684 0.78413 0.977924 1.0000\n O O16 1.0 0.21606200000000003 0.013245 0.521095 1.0000\n O O17 1.0 0.013244999999999956 0.21606199999999992 0.021095 1.0000\n O O18 1.0 0.7841299999999999 0.9856839999999997 0.4779239999999999 1.0000\n Nb Nb1 1.0 0.37672458 0.32225460999999994 0.73152479 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "da09eeb8-17f7-4c46-b433-dd049383ca61", "mp_id": "mp-1099923", "action_prompt": "Insert a Rf atom in the line between atoms at indices 27 and 28, and the inserted atom must be 1.27 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural La7SmMn8O24\n_chemical_formula_sum \"La7 Sm1 Mn8 O24\"\n_cell_length_a 7.874413\n_cell_length_b 7.874413\n_cell_length_c 7.874413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.0 0.0 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n La La3 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n La La5 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La6 1.0 0.0 0.49999999999999994 0.0 1.0000\n La La7 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.249564 0.7504359999999997 0.7504359999999997 1.0000\n Mn Mn2 1.0 0.249564 0.7504359999999997 0.249564 1.0000\n Mn Mn3 1.0 0.249564 0.249564 0.7504359999999997 1.0000\n Mn Mn4 1.0 0.249564 0.249564 0.249564 1.0000\n Mn Mn5 1.0 0.7504359999999997 0.7504359999999997 0.7504359999999997 1.0000\n Mn Mn6 1.0 0.7504359999999997 0.7504359999999997 0.249564 1.0000\n Mn Mn7 1.0 0.7504359999999997 0.249564 0.7504359999999997 1.0000\n Mn Mn8 1.0 0.7504359999999997 0.249564 0.249564 1.0000\n O O1 1.0 0.49999999999999994 0.7500529999999996 0.7500529999999996 1.0000\n O O2 1.0 0.49999999999999994 0.7500529999999996 0.24994699999999992 1.0000\n O O3 1.0 0.49999999999999994 0.24994699999999992 0.7500529999999996 1.0000\n O O4 1.0 0.49999999999999994 0.24994699999999992 0.24994699999999992 1.0000\n O O5 1.0 0.0 0.7518559999999996 0.7518559999999996 1.0000\n O O6 1.0 0.0 0.7518559999999996 0.24814399999999992 1.0000\n O O7 1.0 0.0 0.24814399999999992 0.7518559999999996 1.0000\n O O8 1.0 0.0 0.24814399999999992 0.24814399999999992 1.0000\n O O9 1.0 0.24814399999999992 0.0 0.7518559999999996 1.0000\n O O10 1.0 0.24814399999999992 0.0 0.24814399999999992 1.0000\n O O11 1.0 0.24994699999999992 0.49999999999999994 0.7500529999999996 1.0000\n O O12 1.0 0.24994699999999992 0.49999999999999994 0.24994699999999992 1.0000\n O O13 1.0 0.7518559999999996 0.0 0.7518559999999996 1.0000\n O O14 1.0 0.7518559999999996 0.0 0.24814399999999992 1.0000\n O O15 1.0 0.7500529999999996 0.49999999999999994 0.7500529999999996 1.0000\n O O16 1.0 0.7500529999999996 0.49999999999999994 0.24994699999999992 1.0000\n O O17 1.0 0.24814399999999992 0.7518559999999996 0.0 1.0000\n O O18 1.0 0.24994699999999992 0.7500529999999996 0.49999999999999994 1.0000\n O O19 1.0 0.24814399999999992 0.24814399999999992 0.0 1.0000\n O O20 1.0 0.24994699999999992 0.24994699999999992 0.49999999999999994 1.0000\n O O21 1.0 0.7518559999999996 0.7518559999999996 0.0 1.0000\n O O22 1.0 0.7500529999999996 0.7500529999999996 0.49999999999999994 1.0000\n O O23 1.0 0.7518559999999996 0.24814399999999992 0.0 1.0000\n O O24 1.0 0.7500529999999996 0.24994699999999992 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural La7SmMn8O24Rf\n_chemical_formula_sum \"La7 Sm1 Mn8 O24 Rf1\"\n_cell_length_a 7.874413\n_cell_length_b 7.874413\n_cell_length_c 7.874413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.0 0.0 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n La La3 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n La La4 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n La La5 1.0 0.0 0.0 0.49999999999999994 1.0000\n La La6 1.0 0.0 0.49999999999999994 0.0 1.0000\n La La7 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Sm Sm1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.249564 0.7504359999999997 0.7504359999999997 1.0000\n Mn Mn2 1.0 0.249564 0.7504359999999997 0.249564 1.0000\n Mn Mn3 1.0 0.249564 0.249564 0.7504359999999997 1.0000\n Mn Mn4 1.0 0.249564 0.249564 0.249564 1.0000\n Mn Mn5 1.0 0.7504359999999997 0.7504359999999997 0.7504359999999997 1.0000\n Mn Mn6 1.0 0.7504359999999997 0.7504359999999997 0.249564 1.0000\n Mn Mn7 1.0 0.7504359999999997 0.249564 0.7504359999999997 1.0000\n Mn Mn8 1.0 0.7504359999999997 0.249564 0.249564 1.0000\n O O1 1.0 0.49999999999999994 0.7500529999999996 0.7500529999999996 1.0000\n O O2 1.0 0.49999999999999994 0.7500529999999996 0.24994699999999992 1.0000\n O O3 1.0 0.49999999999999994 0.24994699999999992 0.7500529999999996 1.0000\n O O4 1.0 0.49999999999999994 0.24994699999999992 0.24994699999999992 1.0000\n O O5 1.0 0.0 0.7518559999999996 0.7518559999999996 1.0000\n O O6 1.0 0.0 0.7518559999999996 0.24814399999999992 1.0000\n O O7 1.0 0.0 0.24814399999999992 0.7518559999999996 1.0000\n O O8 1.0 0.0 0.24814399999999992 0.24814399999999992 1.0000\n O O9 1.0 0.24814399999999992 0.0 0.7518559999999996 1.0000\n O O10 1.0 0.24814399999999992 0.0 0.24814399999999992 1.0000\n O O11 1.0 0.24994699999999992 0.49999999999999994 0.7500529999999996 1.0000\n O O12 1.0 0.24994699999999992 0.49999999999999994 0.24994699999999992 1.0000\n O O13 1.0 0.7518559999999996 0.0 0.7518559999999996 1.0000\n O O14 1.0 0.7518559999999996 0.0 0.24814399999999992 1.0000\n O O15 1.0 0.7500529999999996 0.49999999999999994 0.7500529999999996 1.0000\n O O16 1.0 0.7500529999999996 0.49999999999999994 0.24994699999999992 1.0000\n O O17 1.0 0.24814399999999992 0.7518559999999996 0.0 1.0000\n O O18 1.0 0.24994699999999992 0.7500529999999996 0.49999999999999994 1.0000\n O O19 1.0 0.24814399999999992 0.24814399999999992 0.0 1.0000\n O O20 1.0 0.24994699999999992 0.24994699999999992 0.49999999999999994 1.0000\n O O21 1.0 0.7518559999999996 0.7518559999999996 0.0 1.0000\n O O22 1.0 0.7500529999999996 0.7500529999999996 0.49999999999999994 1.0000\n O O23 1.0 0.7518559999999996 0.24814399999999992 0.0 1.0000\n O O24 1.0 0.7500529999999996 0.24994699999999992 0.49999999999999994 1.0000\n Rf Rf1 1.0 0.34330207399999985 0.407 0.34330207399999985 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "976af1e1-fa61-430a-bed9-b5ca3ae0b11d", "mp_id": "mp-686371", "action_prompt": "Insert a P atom in the line between atoms at indices 16 and 78, and the inserted atom must be 8.68 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na11La7Th2Ti20O60\n_chemical_formula_sum \"Na11 La7 Th2 Ti20 O60\"\n_cell_length_a 5.508181\n_cell_length_b 5.50865732\n_cell_length_c 38.84190001\n_cell_angle_alpha 89.94154169000001\n_cell_angle_beta 89.97806375\n_cell_angle_gamma 89.794839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.010718 0.007287000000000001 0.150559 1.0000\n Na Na2 1.0 0.014389999999999998 0.007168 0.347961 1.0000\n Na Na3 1.0 0.013933000000000001 0.00541 0.553619 1.0000\n Na Na4 1.0 0.006148 0.007317999999999999 0.748722 1.0000\n Na Na5 1.0 0.005751000000000001 0.006901999999999999 0.948896 1.0000\n Na Na6 1.0 0.495515 0.50665 0.04901 1.0000\n Na Na7 1.0 0.501347 0.508882 0.6473799999999998 1.0000\n Na Na8 1.0 0.502438 0.505988 0.253632 1.0000\n Na Na9 1.0 0.494076 0.507274 0.8488759999999999 1.0000\n Na Na10 1.0 0.513409 0.49387100000000006 0.345573 1.0000\n Na Na11 1.0 0.513811 0.496785 0.556103 1.0000\n La La1 1.0 0.505874 0.494279 0.748674 1.0000\n La La2 1.0 0.506677 0.494508 0.94906 1.0000\n La La3 1.0 0.999934 0.995844 0.252807 1.0000\n La La4 1.0 0.991503 0.994044 0.04862 1.0000\n La La5 1.0 0.0015349999999999995 0.9946120000000002 0.648396 1.0000\n La La6 1.0 0.9952310000000001 0.999377 0.450043 1.0000\n La La7 1.0 0.992814 0.9943 0.8489700000000001 1.0000\n Th Th1 1.0 0.4900360000000001 0.49899 0.45017499999999994 1.0000\n Th Th2 1.0 0.524664 0.49495900000000004 0.1506 1.0000\n Ti Ti1 1.0 0.999934 0.509599 0.9990489999999999 1.0000\n Ti Ti2 1.0 0.007946 0.508798 0.09971399999999998 1.0000\n Ti Ti3 1.0 0.01127 0.505687 0.200915 1.0000\n Ti Ti4 1.0 0.012215000000000002 0.503738 0.301504 1.0000\n Ti Ti5 1.0 0.0006629999999999997 0.495066 0.396297 1.0000\n Ti Ti6 1.0 0.999385 0.510254 0.798696 1.0000\n Ti Ti7 1.0 0.502957 0.006145 0.099217 1.0000\n Ti Ti8 1.0 0.498457 0.006605999999999999 0.998872 1.0000\n Ti Ti9 1.0 0.498738 0.9996140000000001 0.504228 1.0000\n Ti Ti10 1.0 0.511979 0.004751 0.30177 1.0000\n Ti Ti11 1.0 0.506851 0.0024080000000000004 0.201705 1.0000\n Ti Ti12 1.0 0.515763 0.004954 0.599017 1.0000\n Ti Ti13 1.0 0.50043 0.010638000000000003 0.898774 1.0000\n Ti Ti14 1.0 0.501518 0.999937 0.396037 1.0000\n Ti Ti15 1.0 0.50475 0.008766000000000001 0.698415 1.0000\n Ti Ti16 1.0 0.49847400000000003 0.006365000000000002 0.798585 1.0000\n Ti Ti17 1.0 0.997598 0.49619900000000006 0.504013 1.0000\n Ti Ti18 1.0 0.004523 0.505978 0.698683 1.0000\n Ti Ti19 1.0 0.015745 0.500764 0.599119 1.0000\n Ti Ti20 1.0 0.0017970000000000009 0.506625 0.898776 1.0000\n O O1 1.0 0.0006759999999999998 0.420457 0.051371 1.0000\n O O2 1.0 0.995404 0.426826 0.24871099999999996 1.0000\n O O3 1.0 0.006902999999999999 0.43023200000000006 0.449366 1.0000\n O O4 1.0 0.9953270000000001 0.428017 0.650375 1.0000\n O O5 1.0 0.002118000000000001 0.422945 0.8509119999999999 1.0000\n O O6 1.0 0.262475 0.266829 0.189342 1.0000\n O O7 1.0 0.244111 0.24937200000000004 0.593554 1.0000\n O O8 1.0 0.259286 0.258916 0.394523 1.0000\n O O9 1.0 0.264263 0.266901 0.110533 1.0000\n O O10 1.0 0.243165 0.24637900000000001 0.305767 1.0000\n O O11 1.0 0.255399 0.252868 0.792896 1.0000\n O O12 1.0 0.255113 0.251877 0.9930739999999999 1.0000\n O O13 1.0 0.258892 0.259122 0.504299 1.0000\n O O14 1.0 0.253682 0.253389 0.708318 1.0000\n O O15 1.0 0.256801 0.253064 0.908679 1.0000\n O O16 1.0 0.239702 0.75728 0.206482 1.0000\n O O17 1.0 0.242051 0.751962 0.0087 1.0000\n O O18 1.0 0.238413 0.759006 0.092794 1.0000\n O O19 1.0 0.238491 0.750217 0.29161 1.0000\n O O20 1.0 0.250316 0.748112 0.48883099999999996 1.0000\n O O21 1.0 0.243305 0.7505640000000001 0.692988 1.0000\n O O22 1.0 0.23766400000000001 0.753221 0.608002 1.0000\n O O23 1.0 0.250642 0.747923 0.410699 1.0000\n O O24 1.0 0.243506 0.752032 0.893047 1.0000\n O O25 1.0 0.24224399999999996 0.753037 0.808426 1.0000\n O O26 1.0 0.49421400000000004 0.9071790000000001 0.14969 1.0000\n O O27 1.0 0.48819700000000005 0.921606 0.350398 1.0000\n O O28 1.0 0.487993 0.9223860000000002 0.549242 1.0000\n O O29 1.0 0.496334 0.923821 0.750768 1.0000\n O O30 1.0 0.49713299999999994 0.9226940000000001 0.951057 1.0000\n O O31 1.0 0.500892 0.069077 0.051125 1.0000\n O O32 1.0 0.493818 0.069236 0.248927 1.0000\n O O33 1.0 0.49548799999999993 0.069081 0.65042 1.0000\n O O34 1.0 0.4933560000000001 0.082117 0.4493789999999999 1.0000\n O O35 1.0 0.50287 0.067412 0.850846 1.0000\n O O36 1.0 0.747518 0.24828 0.109725 1.0000\n O O37 1.0 0.747158 0.24829600000000002 0.190318 1.0000\n O O38 1.0 0.753704 0.23518700000000003 0.305982 1.0000\n O O39 1.0 0.750225 0.24438700000000002 0.708121 1.0000\n O O40 1.0 0.7579740000000001 0.23927100000000004 0.395305 1.0000\n O O41 1.0 0.753802 0.23762600000000003 0.593404 1.0000\n O O42 1.0 0.756585 0.24042400000000003 0.503581 1.0000\n O O43 1.0 0.752146 0.243143 0.793007 1.0000\n O O44 1.0 0.752442 0.243154 0.9084619999999999 1.0000\n O O45 1.0 0.75207 0.24189800000000003 0.9932219999999999 1.0000\n O O46 1.0 0.742042 0.745011 0.092594 1.0000\n O O47 1.0 0.7459250000000001 0.742975 0.0086 1.0000\n O O48 1.0 0.740264 0.745177 0.20675799999999997 1.0000\n O O49 1.0 0.7468270000000001 0.750303 0.291167 1.0000\n O O50 1.0 0.738247 0.7392 0.488397 1.0000\n O O51 1.0 0.745245 0.7454 0.693001 1.0000\n O O52 1.0 0.738243 0.739043 0.411098 1.0000\n O O53 1.0 0.7467619999999999 0.752699 0.60847 1.0000\n O O54 1.0 0.7466640000000001 0.7440240000000001 0.808458 1.0000\n O O55 1.0 0.74688 0.742997 0.89312 1.0000\n O O56 1.0 0.975156 0.572592 0.149808 1.0000\n O O57 1.0 0.986684 0.575891 0.35037699999999994 1.0000\n O O58 1.0 0.985949 0.576 0.549119 1.0000\n O O59 1.0 0.994573 0.567863 0.750677 1.0000\n O O60 1.0 0.995875 0.566662 0.951018 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na11La7Th2Ti20O60P\n_chemical_formula_sum \"Na11 La7 Th2 Ti20 O60 P1\"\n_cell_length_a 5.508181\n_cell_length_b 5.50865732\n_cell_length_c 38.84190001\n_cell_angle_alpha 89.94154169000001\n_cell_angle_beta 89.97806375\n_cell_angle_gamma 89.794839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.010718 0.007287000000000001 0.150559 1.0000\n Na Na2 1.0 0.014389999999999998 0.007168 0.347961 1.0000\n Na Na3 1.0 0.013933000000000001 0.00541 0.553619 1.0000\n Na Na4 1.0 0.006148 0.007317999999999999 0.748722 1.0000\n Na Na5 1.0 0.005751000000000001 0.006901999999999999 0.948896 1.0000\n Na Na6 1.0 0.495515 0.50665 0.04901 1.0000\n Na Na7 1.0 0.501347 0.508882 0.6473799999999998 1.0000\n Na Na8 1.0 0.502438 0.505988 0.253632 1.0000\n Na Na9 1.0 0.494076 0.507274 0.8488759999999999 1.0000\n Na Na10 1.0 0.513409 0.49387100000000006 0.345573 1.0000\n Na Na11 1.0 0.513811 0.496785 0.556103 1.0000\n La La1 1.0 0.505874 0.494279 0.748674 1.0000\n La La2 1.0 0.506677 0.494508 0.94906 1.0000\n La La3 1.0 0.999934 0.995844 0.252807 1.0000\n La La4 1.0 0.991503 0.994044 0.04862 1.0000\n La La5 1.0 0.0015349999999999995 0.9946120000000002 0.648396 1.0000\n La La6 1.0 0.9952310000000001 0.999377 0.450043 1.0000\n La La7 1.0 0.992814 0.9943 0.8489700000000001 1.0000\n Th Th1 1.0 0.4900360000000001 0.49899 0.45017499999999994 1.0000\n Th Th2 1.0 0.524664 0.49495900000000004 0.1506 1.0000\n Ti Ti1 1.0 0.999934 0.509599 0.9990489999999999 1.0000\n Ti Ti2 1.0 0.007946 0.508798 0.09971399999999998 1.0000\n Ti Ti3 1.0 0.01127 0.505687 0.200915 1.0000\n Ti Ti4 1.0 0.012215000000000002 0.503738 0.301504 1.0000\n Ti Ti5 1.0 0.0006629999999999997 0.495066 0.396297 1.0000\n Ti Ti6 1.0 0.999385 0.510254 0.798696 1.0000\n Ti Ti7 1.0 0.502957 0.006145 0.099217 1.0000\n Ti Ti8 1.0 0.498457 0.006605999999999999 0.998872 1.0000\n Ti Ti9 1.0 0.498738 0.9996140000000001 0.504228 1.0000\n Ti Ti10 1.0 0.511979 0.004751 0.30177 1.0000\n Ti Ti11 1.0 0.506851 0.0024080000000000004 0.201705 1.0000\n Ti Ti12 1.0 0.515763 0.004954 0.599017 1.0000\n Ti Ti13 1.0 0.50043 0.010638000000000003 0.898774 1.0000\n Ti Ti14 1.0 0.501518 0.999937 0.396037 1.0000\n Ti Ti15 1.0 0.50475 0.008766000000000001 0.698415 1.0000\n Ti Ti16 1.0 0.49847400000000003 0.006365000000000002 0.798585 1.0000\n Ti Ti17 1.0 0.997598 0.49619900000000006 0.504013 1.0000\n Ti Ti18 1.0 0.004523 0.505978 0.698683 1.0000\n Ti Ti19 1.0 0.015745 0.500764 0.599119 1.0000\n Ti Ti20 1.0 0.0017970000000000009 0.506625 0.898776 1.0000\n O O1 1.0 0.0006759999999999998 0.420457 0.051371 1.0000\n O O2 1.0 0.995404 0.426826 0.24871099999999996 1.0000\n O O3 1.0 0.006902999999999999 0.43023200000000006 0.449366 1.0000\n O O4 1.0 0.9953270000000001 0.428017 0.650375 1.0000\n O O5 1.0 0.002118000000000001 0.422945 0.8509119999999999 1.0000\n O O6 1.0 0.262475 0.266829 0.189342 1.0000\n O O7 1.0 0.244111 0.24937200000000004 0.593554 1.0000\n O O8 1.0 0.259286 0.258916 0.394523 1.0000\n O O9 1.0 0.264263 0.266901 0.110533 1.0000\n O O10 1.0 0.243165 0.24637900000000001 0.305767 1.0000\n O O11 1.0 0.255399 0.252868 0.792896 1.0000\n O O12 1.0 0.255113 0.251877 0.9930739999999999 1.0000\n O O13 1.0 0.258892 0.259122 0.504299 1.0000\n O O14 1.0 0.253682 0.253389 0.708318 1.0000\n O O15 1.0 0.256801 0.253064 0.908679 1.0000\n O O16 1.0 0.239702 0.75728 0.206482 1.0000\n O O17 1.0 0.242051 0.751962 0.0087 1.0000\n O O18 1.0 0.238413 0.759006 0.092794 1.0000\n O O19 1.0 0.238491 0.750217 0.29161 1.0000\n O O20 1.0 0.250316 0.748112 0.48883099999999996 1.0000\n O O21 1.0 0.243305 0.7505640000000001 0.692988 1.0000\n O O22 1.0 0.23766400000000001 0.753221 0.608002 1.0000\n O O23 1.0 0.250642 0.747923 0.410699 1.0000\n O O24 1.0 0.243506 0.752032 0.893047 1.0000\n O O25 1.0 0.24224399999999996 0.753037 0.808426 1.0000\n O O26 1.0 0.49421400000000004 0.9071790000000001 0.14969 1.0000\n O O27 1.0 0.48819700000000005 0.921606 0.350398 1.0000\n O O28 1.0 0.487993 0.9223860000000002 0.549242 1.0000\n O O29 1.0 0.496334 0.923821 0.750768 1.0000\n O O30 1.0 0.49713299999999994 0.9226940000000001 0.951057 1.0000\n O O31 1.0 0.500892 0.069077 0.051125 1.0000\n O O32 1.0 0.493818 0.069236 0.248927 1.0000\n O O33 1.0 0.49548799999999993 0.069081 0.65042 1.0000\n O O34 1.0 0.4933560000000001 0.082117 0.4493789999999999 1.0000\n O O35 1.0 0.50287 0.067412 0.850846 1.0000\n O O36 1.0 0.747518 0.24828 0.109725 1.0000\n O O37 1.0 0.747158 0.24829600000000002 0.190318 1.0000\n O O38 1.0 0.753704 0.23518700000000003 0.305982 1.0000\n O O39 1.0 0.750225 0.24438700000000002 0.708121 1.0000\n O O40 1.0 0.7579740000000001 0.23927100000000004 0.395305 1.0000\n O O41 1.0 0.753802 0.23762600000000003 0.593404 1.0000\n O O42 1.0 0.756585 0.24042400000000003 0.503581 1.0000\n O O43 1.0 0.752146 0.243143 0.793007 1.0000\n O O44 1.0 0.752442 0.243154 0.9084619999999999 1.0000\n O O45 1.0 0.75207 0.24189800000000003 0.9932219999999999 1.0000\n O O46 1.0 0.742042 0.745011 0.092594 1.0000\n O O47 1.0 0.7459250000000001 0.742975 0.0086 1.0000\n O O48 1.0 0.740264 0.745177 0.20675799999999997 1.0000\n O O49 1.0 0.7468270000000001 0.750303 0.291167 1.0000\n O O50 1.0 0.738247 0.7392 0.488397 1.0000\n O O51 1.0 0.745245 0.7454 0.693001 1.0000\n O O52 1.0 0.738243 0.739043 0.411098 1.0000\n O O53 1.0 0.7467619999999999 0.752699 0.60847 1.0000\n O O54 1.0 0.7466640000000001 0.7440240000000001 0.808458 1.0000\n O O55 1.0 0.74688 0.742997 0.89312 1.0000\n O O56 1.0 0.975156 0.572592 0.149808 1.0000\n O O57 1.0 0.986684 0.575891 0.35037699999999994 1.0000\n O O58 1.0 0.985949 0.576 0.549119 1.0000\n O O59 1.0 0.994573 0.567863 0.750677 1.0000\n O O60 1.0 0.995875 0.566662 0.951018 1.0000\n P P1 1.0 0.800696236 0.39991493999999994 0.6549569319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "daf82eef-0abd-4bcd-895c-772b763ecff7", "mp_id": "mp-2526683", "action_prompt": "Insert a Ac atom in the line between atoms at indices 26 and 25, and the inserted atom must be 4.83 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural W7O21\n_chemical_formula_sum \"W7 O21\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n", "output": "data_image0\n_chemical_formula_structural W7O21Ac\n_chemical_formula_sum \"W7 O21 Ac1\"\n_cell_length_a 7.4016886\n_cell_length_b 7.57954804\n_cell_length_c 8.43502873\n_cell_angle_alpha 101.27526302999999\n_cell_angle_beta 90.09988539000001\n_cell_angle_gamma 90.05475677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.74906994 0.18322754 0.2026517 1.0000\n W W2 1.0 0.50017172 0.52403938 0.50078553 1.0000\n W W3 1.0 0.99906706 0.44850068000000015 0.94557522 1.0000\n W W4 1.0 0.75124266 0.8153780600000003 0.82369881 1.0000\n W W5 1.0 0.25015231 0.81398488 0.8232528 1.0000\n W W6 1.0 0.4998203 0.022039320000000005 0.52074489 1.0000\n W W7 1.0 0.25134888 0.1824903 0.20130564 1.0000\n O O1 1.0 0.68317853 0.39390068 0.35777911 1.0000\n O O2 1.0 0.7924533999999998 0.9932302000000003 0.0135502 1.0000\n O O3 1.0 0.6796788399999998 0.96758547 0.67311613 1.0000\n O O4 1.0 0.68204684 0.034589429999999984 0.35473950999999987 1.0000\n O O5 1.0 0.50027702 0.17368471 0.13041584 1.0000\n O O6 1.0 0.49986596 0.26678948 0.58534714 1.0000\n O O7 1.0 0.99637419 0.3174759 0.75313232 1.0000\n O O8 1.0 0.0004067000000000001 0.17506312 0.26614024 1.0000\n O O9 1.0 0.3178515 0.3937012 0.35628791 1.0000\n O O10 1.0 0.82126192 0.34588923 0.06472959 1.0000\n O O11 1.0 0.17812094 0.34347287 0.06235578 1.0000\n O O12 1.0 0.82315605 0.6352827200000001 0.9422863 1.0000\n O O13 1.0 0.1774983 0.6330594 0.94039879 1.0000\n O O14 1.0 0.6843770299999999 0.60815379 0.65419236 1.0000\n O O15 1.0 0.00012460999999999983 0.82610226 0.75472319 1.0000\n O O16 1.0 0.50021864 0.81355538 0.8889208 1.0000\n O O17 1.0 0.50022514 0.73907119 0.42925835 1.0000\n O O18 1.0 0.3204109 0.9668790300000001 0.67265531 1.0000\n O O19 1.0 0.31822698 0.03408572999999998 0.35403552 1.0000\n O O20 1.0 0.2080164999999999 0.99126546 0.01358122 1.0000\n O O21 1.0 0.3153561199999999 0.60750358 0.6530398 1.0000\n Ac Ac1 1.0 0.27171815743999994 0.43801557606000013 0.2103638054 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a4d3685-3993-40ac-88a5-de63179106db", "mp_id": "mp-557062", "action_prompt": "Insert a At atom in the line between atoms at indices 25 and 3, and the inserted atom must be 2.95 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn20S20\n_chemical_formula_sum \"Zn20 S20\"\n_cell_length_a 3.80979322\n_cell_length_b 3.80979259\n_cell_length_c 62.26826173\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.33333299999999977 0.6666669999999997 0.9498993 1.0000\n Zn Zn2 1.0 0.0 0.0 0.14997072 1.0000\n Zn Zn3 1.0 0.6666669999999998 0.333333 0.39991932 1.0000\n Zn Zn4 1.0 0.6666669999999998 0.333333 0.89995323 1.0000\n Zn Zn5 1.0 0.0 0.0 0.8499768699999998 1.0000\n Zn Zn6 1.0 0.6666669999999998 0.333333 0.69999812 1.0000\n Zn Zn7 1.0 0.6666669999999998 0.333333 0.1000065 1.0000\n Zn Zn8 1.0 0.6666669999999998 0.333333 0.55006219 1.0000\n Zn Zn9 1.0 0.0 0.0 0.6500201 1.0000\n Zn Zn10 1.0 0.33333299999999977 0.6666669999999997 0.05000332 1.0000\n Zn Zn11 1.0 0.0 0.0 0.9999108699999998 1.0000\n Zn Zn12 1.0 0.0 0.0 0.44994662 1.0000\n Zn Zn13 1.0 0.33333299999999977 0.6666669999999997 0.19999308 1.0000\n Zn Zn14 1.0 0.33333299999999977 0.6666669999999997 0.3000876 1.0000\n Zn Zn15 1.0 0.33333299999999977 0.6666669999999997 0.49995231 1.0000\n Zn Zn16 1.0 0.0 0.0 0.34992353 1.0000\n Zn Zn17 1.0 0.6666669999999998 0.333333 0.25006912 1.0000\n Zn Zn18 1.0 0.33333299999999977 0.6666669999999997 0.60011413 1.0000\n Zn Zn19 1.0 0.6666669999999998 0.333333 0.80006003 1.0000\n Zn Zn20 1.0 0.33333299999999977 0.6666669999999997 0.7500647599999997 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.58761112 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.13750032 1.0000\n S S3 1.0 0.33333299999999977 0.6666669999999997 0.63757603 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.83750558 1.0000\n S S5 1.0 0.33333299999999977 0.6666669999999997 0.33753771 1.0000\n S S6 1.0 0.33333299999999977 0.6666669999999997 0.98736224 1.0000\n S S7 1.0 0.33333299999999977 0.6666669999999997 0.08752244 1.0000\n S S8 1.0 0.33333299999999977 0.6666669999999997 0.23749748 1.0000\n S S9 1.0 0.6666669999999998 0.333333 0.7375001199999996 1.0000\n S S10 1.0 0.6666669999999998 0.333333 0.93742993 1.0000\n S S11 1.0 0.0 0.0 0.88751224 1.0000\n S S12 1.0 0.6666669999999998 0.333333 0.43747702 1.0000\n S S13 1.0 0.6666669999999998 0.333333 0.28760195 1.0000\n S S14 1.0 0.0 0.0 0.48744654 1.0000\n S S15 1.0 0.33333299999999977 0.6666669999999997 0.7875922 1.0000\n S S16 1.0 0.0 0.0 0.38738618 1.0000\n S S17 1.0 0.0 0.0 0.03747975999999999 1.0000\n S S18 1.0 0.0 0.0 0.18751316 1.0000\n S S19 1.0 0.33333299999999977 0.6666669999999997 0.5374846999999998 1.0000\n S S20 1.0 0.0 0.0 0.6875275599999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn20S20At\n_chemical_formula_sum \"Zn20 S20 At1\"\n_cell_length_a 3.80979322\n_cell_length_b 3.80979259\n_cell_length_c 62.26826173\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.33333299999999977 0.6666669999999997 0.9498993 1.0000\n Zn Zn2 1.0 0.0 0.0 0.14997072 1.0000\n Zn Zn3 1.0 0.6666669999999998 0.333333 0.39991932 1.0000\n Zn Zn4 1.0 0.6666669999999998 0.333333 0.89995323 1.0000\n Zn Zn5 1.0 0.0 0.0 0.8499768699999998 1.0000\n Zn Zn6 1.0 0.6666669999999998 0.333333 0.69999812 1.0000\n Zn Zn7 1.0 0.6666669999999998 0.333333 0.1000065 1.0000\n Zn Zn8 1.0 0.6666669999999998 0.333333 0.55006219 1.0000\n Zn Zn9 1.0 0.0 0.0 0.6500201 1.0000\n Zn Zn10 1.0 0.33333299999999977 0.6666669999999997 0.05000332 1.0000\n Zn Zn11 1.0 0.0 0.0 0.9999108699999998 1.0000\n Zn Zn12 1.0 0.0 0.0 0.44994662 1.0000\n Zn Zn13 1.0 0.33333299999999977 0.6666669999999997 0.19999308 1.0000\n Zn Zn14 1.0 0.33333299999999977 0.6666669999999997 0.3000876 1.0000\n Zn Zn15 1.0 0.33333299999999977 0.6666669999999997 0.49995231 1.0000\n Zn Zn16 1.0 0.0 0.0 0.34992353 1.0000\n Zn Zn17 1.0 0.6666669999999998 0.333333 0.25006912 1.0000\n Zn Zn18 1.0 0.33333299999999977 0.6666669999999997 0.60011413 1.0000\n Zn Zn19 1.0 0.6666669999999998 0.333333 0.80006003 1.0000\n Zn Zn20 1.0 0.33333299999999977 0.6666669999999997 0.7500647599999997 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.58761112 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.13750032 1.0000\n S S3 1.0 0.33333299999999977 0.6666669999999997 0.63757603 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.83750558 1.0000\n S S5 1.0 0.33333299999999977 0.6666669999999997 0.33753771 1.0000\n S S6 1.0 0.33333299999999977 0.6666669999999997 0.98736224 1.0000\n S S7 1.0 0.33333299999999977 0.6666669999999997 0.08752244 1.0000\n S S8 1.0 0.33333299999999977 0.6666669999999997 0.23749748 1.0000\n S S9 1.0 0.6666669999999998 0.333333 0.7375001199999996 1.0000\n S S10 1.0 0.6666669999999998 0.333333 0.93742993 1.0000\n S S11 1.0 0.0 0.0 0.88751224 1.0000\n S S12 1.0 0.6666669999999998 0.333333 0.43747702 1.0000\n S S13 1.0 0.6666669999999998 0.333333 0.28760195 1.0000\n S S14 1.0 0.0 0.0 0.48744654 1.0000\n S S15 1.0 0.33333299999999977 0.6666669999999997 0.7875922 1.0000\n S S16 1.0 0.0 0.0 0.38738618 1.0000\n S S17 1.0 0.0 0.0 0.03747975999999999 1.0000\n S S18 1.0 0.0 0.0 0.18751316 1.0000\n S S19 1.0 0.33333299999999977 0.6666669999999997 0.5374846999999998 1.0000\n S S20 1.0 0.0 0.0 0.6875275599999997 1.0000\n At At1 1.0 0.5006666679999999 0.49933333199999985 0.94348291698 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a6f5235-26fb-4b86-9375-619b0fd3bd6c", "mp_id": "mp-1175687", "action_prompt": "Insert a Be atom in the line between atoms at indices 29 and 9, and the inserted atom must be 1.48 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.880813\n_cell_length_b 5.917467279999999\n_cell_length_c 8.0958311\n_cell_angle_alpha 90.34971058\n_cell_angle_beta 90.97825040999999\n_cell_angle_gamma 92.67047589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li2 1.0 0.25617799999999996 0.7466689999999999 0.738929 1.0000\n Li Li3 1.0 0.7437009999999998 0.744541 0.2616910000000002 1.0000\n Li Li4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 5.663620104695507e-17 0.49999999999999994 0.4999999999999999 1.0000\n Li Li6 1.0 0.743822 0.253331 0.261071 1.0000\n Li Li7 1.0 0.256299 0.255459 0.738309 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li9 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.740914 0.7516530000000001 0.744542 1.0000\n Co Co2 1.0 0.259086 0.24834700000000004 0.255458 1.0000\n Co Co3 1.0 0.7422179999999999 0.255717 0.7422570000000002 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co5 1.0 0.257782 0.744283 0.257743 1.0000\n O O1 1.0 0.24015299999999995 0.234074 0.010537 1.0000\n O O2 1.0 0.9847109999999999 0.98819 0.7635270000000003 1.0000\n O O3 1.0 0.488948 0.984994 0.264263 1.0000\n O O4 1.0 0.224728 0.7643979999999999 0.009262 1.0000\n O O5 1.0 0.728473 0.771324 0.51748 1.0000\n O O6 1.0 0.477883 0.487167 0.243479 1.0000\n O O7 1.0 0.9893579999999998 0.4893779999999999 0.7593850000000003 1.0000\n O O8 1.0 0.7420459999999999 0.237975 0.515471 1.0000\n O O9 1.0 0.759847 0.765926 0.989463 1.0000\n O O10 1.0 0.522117 0.512833 0.7565210000000003 1.0000\n O O11 1.0 0.010642000000000002 0.510622 0.24061500000000008 1.0000\n O O12 1.0 0.775272 0.23560199999999998 0.9907380000000001 1.0000\n O O13 1.0 0.271527 0.228676 0.48252 1.0000\n O O14 1.0 0.015289 0.01181 0.236473 1.0000\n O O15 1.0 0.511052 0.015006 0.735737 1.0000\n O O16 1.0 0.257954 0.762025 0.484529 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Be\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Be1\"\n_cell_length_a 5.880813\n_cell_length_b 5.917467279999999\n_cell_length_c 8.0958311\n_cell_angle_alpha 90.34971058\n_cell_angle_beta 90.97825040999999\n_cell_angle_gamma 92.67047589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Li Li2 1.0 0.25617799999999996 0.7466689999999999 0.738929 1.0000\n Li Li3 1.0 0.7437009999999998 0.744541 0.2616910000000002 1.0000\n Li Li4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Li Li5 1.0 5.663620104695507e-17 0.49999999999999994 0.4999999999999999 1.0000\n Li Li6 1.0 0.743822 0.253331 0.261071 1.0000\n Li Li7 1.0 0.256299 0.255459 0.738309 1.0000\n Li Li8 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li9 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co1 1.0 0.740914 0.7516530000000001 0.744542 1.0000\n Co Co2 1.0 0.259086 0.24834700000000004 0.255458 1.0000\n Co Co3 1.0 0.7422179999999999 0.255717 0.7422570000000002 1.0000\n Co Co4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Co Co5 1.0 0.257782 0.744283 0.257743 1.0000\n O O1 1.0 0.24015299999999995 0.234074 0.010537 1.0000\n O O2 1.0 0.9847109999999999 0.98819 0.7635270000000003 1.0000\n O O3 1.0 0.488948 0.984994 0.264263 1.0000\n O O4 1.0 0.224728 0.7643979999999999 0.009262 1.0000\n O O5 1.0 0.728473 0.771324 0.51748 1.0000\n O O6 1.0 0.477883 0.487167 0.243479 1.0000\n O O7 1.0 0.9893579999999998 0.4893779999999999 0.7593850000000003 1.0000\n O O8 1.0 0.7420459999999999 0.237975 0.515471 1.0000\n O O9 1.0 0.759847 0.765926 0.989463 1.0000\n O O10 1.0 0.522117 0.512833 0.7565210000000003 1.0000\n O O11 1.0 0.010642000000000002 0.510622 0.24061500000000008 1.0000\n O O12 1.0 0.775272 0.23560199999999998 0.9907380000000001 1.0000\n O O13 1.0 0.271527 0.228676 0.48252 1.0000\n O O14 1.0 0.015289 0.01181 0.236473 1.0000\n O O15 1.0 0.511052 0.015006 0.735737 1.0000\n O O16 1.0 0.257954 0.762025 0.484529 1.0000\n Be Be1 1.0 0.003455314 0.0026690599999999996 0.053442898 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84c49bdc-2786-4d69-8144-b85913bf0ece", "mp_id": "mp-2218162", "action_prompt": "Insert a Be atom in the line between atoms at indices 10 and 0, and the inserted atom must be 0.74 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgNbBi3O7\n_chemical_formula_sum \"Mg1 Nb1 Bi3 O7\"\n_cell_length_a 3.69064346\n_cell_length_b 3.6439558000000005\n_cell_length_c 18.48304426\n_cell_angle_alpha 66.78290387000001\n_cell_angle_beta 60.61722274999999\n_cell_angle_gamma 60.44509576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.91872982 0.2880024199999999 0.88341539 1.0000\n Nb Nb1 1.0 0.9631534200000001 0.055390699999999966 0.48901562 1.0000\n Bi Bi1 1.0 0.21397861 0.77697067 0.06500054 1.0000\n Bi Bi2 1.0 0.09163095999999984 0.8865355000000001 0.29114126 1.0000\n Bi Bi3 1.0 0.97816808 0.15141234000000003 0.6869561 1.0000\n O O1 1.0 0.2982468499999999 0.14831165000000002 0.35865566 1.0000\n O O2 1.0 0.2967317500000001 0.3210005 0.52249212 1.0000\n O O3 1.0 0.9067368 0.6301300000000001 0.21564991 1.0000\n O O4 1.0 0.7783965200000004 0.7202632199999999 0.45252184 1.0000\n O O5 1.0 0.17230139000000008 0.4117640000000001 0.75812101 1.0000\n O O6 1.0 0.77249562 0.89306767 0.61741998 1.0000\n O O7 1.0 0.5292631700000002 0.9280503299999998 0.91073457 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgNbBi3O7Be\n_chemical_formula_sum \"Mg1 Nb1 Bi3 O7 Be1\"\n_cell_length_a 3.69064346\n_cell_length_b 3.6439558000000005\n_cell_length_c 18.48304426\n_cell_angle_alpha 66.78290387000001\n_cell_angle_beta 60.61722274999999\n_cell_angle_gamma 60.44509576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.91872982 0.2880024199999999 0.88341539 1.0000\n Nb Nb1 1.0 0.9631534200000001 0.055390699999999966 0.48901562 1.0000\n Bi Bi1 1.0 0.21397861 0.77697067 0.06500054 1.0000\n Bi Bi2 1.0 0.09163095999999984 0.8865355000000001 0.29114126 1.0000\n Bi Bi3 1.0 0.97816808 0.15141234000000003 0.6869561 1.0000\n O O1 1.0 0.2982468499999999 0.14831165000000002 0.35865566 1.0000\n O O2 1.0 0.2967317500000001 0.3210005 0.52249212 1.0000\n O O3 1.0 0.9067368 0.6301300000000001 0.21564991 1.0000\n O O4 1.0 0.7783965200000004 0.7202632199999999 0.45252184 1.0000\n O O5 1.0 0.17230139000000008 0.4117640000000001 0.75812101 1.0000\n O O6 1.0 0.77249562 0.89306767 0.61741998 1.0000\n O O7 1.0 0.5292631700000002 0.9280503299999998 0.91073457 1.0000\n Be Be1 1.0 0.7956006235999995 0.7974673605 0.65944725478 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59ce37e0-2745-4e2e-b80b-cdbef2dc2891", "mp_id": "mp-782632", "action_prompt": "Insert a Cm atom in the line between atoms at indices 8 and 24, and the inserted atom must be 4.85 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni8S16O64\n_chemical_formula_sum \"Li8 Ni8 S16 O64\"\n_cell_length_a 9.080037\n_cell_length_b 9.220619\n_cell_length_c 13.748078\n_cell_angle_alpha 89.73866880999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.534924 0.047302 0.626103 1.0000\n Li Li2 1.0 0.465076 0.047302 0.126103 1.0000\n Li Li3 1.0 0.035789 0.45265399999999995 0.6244099999999998 1.0000\n Li Li4 1.0 0.964211 0.45265399999999995 0.12440999999999999 1.0000\n Li Li5 1.0 0.297286 0.767882 0.873186 1.0000\n Li Li6 1.0 0.702714 0.767882 0.373186 1.0000\n Li Li7 1.0 0.9750179999999999 0.9597649999999999 0.37359 1.0000\n Li Li8 1.0 0.024982 0.9597649999999999 0.8735899999999996 1.0000\n Ni Ni1 1.0 0.642845 0.139355 0.877018 1.0000\n Ni Ni2 1.0 0.357155 0.139355 0.377018 1.0000\n Ni Ni3 1.0 0.143496 0.361645 0.8763469999999997 1.0000\n Ni Ni4 1.0 0.856504 0.361645 0.376347 1.0000\n Ni Ni5 1.0 0.643089 0.639424 0.6245059999999999 1.0000\n Ni Ni6 1.0 0.356911 0.639424 0.12450599999999996 1.0000\n Ni Ni7 1.0 0.145062 0.8610799999999997 0.6238829999999999 1.0000\n Ni Ni8 1.0 0.854938 0.8610799999999997 0.123883 1.0000\n S S1 1.0 0.683431 0.078256 0.27398399999999995 1.0000\n S S2 1.0 0.316569 0.078256 0.773984 1.0000\n S S3 1.0 0.065182 0.160169 0.509187 1.0000\n S S4 1.0 0.934818 0.160169 0.009186999999999999 1.0000\n S S5 1.0 0.56341 0.343339 0.507531 1.0000\n S S6 1.0 0.43659 0.343339 0.007530999999999999 1.0000\n S S7 1.0 0.8178609999999998 0.42271 0.77352 1.0000\n S S8 1.0 0.182139 0.42271 0.27351999999999993 1.0000\n S S9 1.0 0.318223 0.57445 0.724933 1.0000\n S S10 1.0 0.681777 0.57445 0.224933 1.0000\n S S11 1.0 0.063917 0.6605319999999999 0.990493 1.0000\n S S12 1.0 0.936083 0.6605319999999999 0.49049299999999985 1.0000\n S S13 1.0 0.565814 0.840516 0.990806 1.0000\n S S14 1.0 0.434186 0.840516 0.49080599999999996 1.0000\n S S15 1.0 0.18359 0.9220689999999999 0.22745399999999996 1.0000\n S S16 1.0 0.81641 0.9220689999999999 0.727454 1.0000\n O O1 1.0 0.049473 7.525410066186694e-19 0.5237489999999999 1.0000\n O O2 1.0 0.9505269999999999 0.0 0.023749 1.0000\n O O3 1.0 0.75289 0.014477 0.651203 1.0000\n O O4 1.0 0.24711000000000002 0.014477 0.15120299999999992 1.0000\n O O5 1.0 0.285883 0.02165 0.673674 1.0000\n O O6 1.0 0.714117 0.02165 0.17367399999999997 1.0000\n O O7 1.0 0.5177579999999999 0.079158 0.278028 1.0000\n O O8 1.0 0.482242 0.079158 0.7780279999999997 1.0000\n O O9 1.0 0.023461 0.186714 0.918482 1.0000\n O O10 1.0 0.9765390000000002 0.186714 0.418482 1.0000\n O O11 1.0 0.778876 0.200762 0.9883279999999999 1.0000\n O O12 1.0 0.221124 0.200762 0.488328 1.0000\n O O13 1.0 0.744532 0.22601299999999996 0.280816 1.0000\n O O14 1.0 0.255468 0.22601299999999996 0.7808159999999998 1.0000\n O O15 1.0 0.015764 0.24251199999999998 0.5931469999999999 1.0000\n O O16 1.0 0.984236 0.24251199999999998 0.093147 1.0000\n O O17 1.0 0.518022 0.257442 0.5921719999999997 1.0000\n O O18 1.0 0.48197799999999996 0.257442 0.092172 1.0000\n O O19 1.0 0.755738 0.273749 0.780724 1.0000\n O O20 1.0 0.24426199999999998 0.273749 0.280724 1.0000\n O O21 1.0 0.720081 0.302891 0.487143 1.0000\n O O22 1.0 0.279919 0.302891 0.987143 1.0000\n O O23 1.0 0.525865 0.31451299999999993 0.9188269999999996 1.0000\n O O24 1.0 0.4741349999999999 0.31451299999999993 0.4188269999999999 1.0000\n O O25 1.0 0.984044 0.417682 0.7748029999999997 1.0000\n O O26 1.0 0.015956 0.417682 0.274803 1.0000\n O O27 1.0 0.214853 0.4796889999999999 0.173449 1.0000\n O O28 1.0 0.785147 0.4796889999999999 0.673449 1.0000\n O O29 1.0 0.251432 0.4852099999999999 0.649866 1.0000\n O O30 1.0 0.748568 0.4852099999999999 0.14986599999999997 1.0000\n O O31 1.0 0.547334 0.501322 0.525306 1.0000\n O O32 1.0 0.452666 0.501322 0.02530599999999999 1.0000\n O O33 1.0 0.04739 0.500683 0.9753799999999998 1.0000\n O O34 1.0 0.9526099999999998 0.500683 0.47538 1.0000\n O O35 1.0 0.24177399999999996 0.5130359999999999 0.35134799999999994 1.0000\n O O36 1.0 0.758226 0.5130359999999999 0.8513479999999998 1.0000\n O O37 1.0 0.283265 0.522506 0.8266229999999997 1.0000\n O O38 1.0 0.716735 0.522506 0.326623 1.0000\n O O39 1.0 0.482172 0.574717 0.7206949999999999 1.0000\n O O40 1.0 0.517828 0.574717 0.220695 1.0000\n O O41 1.0 0.023317 0.686991 0.5806439999999999 1.0000\n O O42 1.0 0.976683 0.686991 0.080644 1.0000\n O O43 1.0 0.22225899999999998 0.698815 0.009872999999999995 1.0000\n O O44 1.0 0.777741 0.698815 0.509873 1.0000\n O O45 1.0 0.260951 0.7277379999999999 0.7233229999999999 1.0000\n O O46 1.0 0.739049 0.7277379999999999 0.2233229999999999 1.0000\n O O47 1.0 0.020076 0.745053 0.9051219999999996 1.0000\n O O48 1.0 0.979924 0.745053 0.405122 1.0000\n O O49 1.0 0.508735 0.764559 0.906313 1.0000\n O O50 1.0 0.491265 0.764559 0.4063129999999998 1.0000\n O O51 1.0 0.243906 0.7727429999999998 0.2211539999999999 1.0000\n O O52 1.0 0.756094 0.7727429999999998 0.7211539999999996 1.0000\n O O53 1.0 0.279433 0.799639 0.509999 1.0000\n O O54 1.0 0.720567 0.799639 0.009998999999999996 1.0000\n O O55 1.0 0.523571 0.815155 0.5818969999999999 1.0000\n O O56 1.0 0.47642899999999994 0.815155 0.081897 1.0000\n O O57 1.0 0.018056 0.9207519999999999 0.224186 1.0000\n O O58 1.0 0.981944 0.9207519999999999 0.7241859999999997 1.0000\n O O59 1.0 0.216212 0.9787019999999998 0.32768199999999986 1.0000\n O O60 1.0 0.7837879999999999 0.9787019999999998 0.8276819999999997 1.0000\n O O61 1.0 0.746701 0.9821059999999999 0.3495429999999999 1.0000\n O O62 1.0 0.253299 0.9821059999999999 0.8495429999999997 1.0000\n O O63 1.0 0.551492 0.0027750000000000023 0.9784729999999997 1.0000\n O O64 1.0 0.44850799999999996 0.002775000000000001 0.4784729999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni8S16O64Cm\n_chemical_formula_sum \"Li8 Ni8 S16 O64 Cm1\"\n_cell_length_a 9.080037\n_cell_length_b 9.220619\n_cell_length_c 13.748078\n_cell_angle_alpha 89.73866880999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.534924 0.047302 0.626103 1.0000\n Li Li2 1.0 0.465076 0.047302 0.126103 1.0000\n Li Li3 1.0 0.035789 0.45265399999999995 0.6244099999999998 1.0000\n Li Li4 1.0 0.964211 0.45265399999999995 0.12440999999999999 1.0000\n Li Li5 1.0 0.297286 0.767882 0.873186 1.0000\n Li Li6 1.0 0.702714 0.767882 0.373186 1.0000\n Li Li7 1.0 0.9750179999999999 0.9597649999999999 0.37359 1.0000\n Li Li8 1.0 0.024982 0.9597649999999999 0.8735899999999996 1.0000\n Ni Ni1 1.0 0.642845 0.139355 0.877018 1.0000\n Ni Ni2 1.0 0.357155 0.139355 0.377018 1.0000\n Ni Ni3 1.0 0.143496 0.361645 0.8763469999999997 1.0000\n Ni Ni4 1.0 0.856504 0.361645 0.376347 1.0000\n Ni Ni5 1.0 0.643089 0.639424 0.6245059999999999 1.0000\n Ni Ni6 1.0 0.356911 0.639424 0.12450599999999996 1.0000\n Ni Ni7 1.0 0.145062 0.8610799999999997 0.6238829999999999 1.0000\n Ni Ni8 1.0 0.854938 0.8610799999999997 0.123883 1.0000\n S S1 1.0 0.683431 0.078256 0.27398399999999995 1.0000\n S S2 1.0 0.316569 0.078256 0.773984 1.0000\n S S3 1.0 0.065182 0.160169 0.509187 1.0000\n S S4 1.0 0.934818 0.160169 0.009186999999999999 1.0000\n S S5 1.0 0.56341 0.343339 0.507531 1.0000\n S S6 1.0 0.43659 0.343339 0.007530999999999999 1.0000\n S S7 1.0 0.8178609999999998 0.42271 0.77352 1.0000\n S S8 1.0 0.182139 0.42271 0.27351999999999993 1.0000\n S S9 1.0 0.318223 0.57445 0.724933 1.0000\n S S10 1.0 0.681777 0.57445 0.224933 1.0000\n S S11 1.0 0.063917 0.6605319999999999 0.990493 1.0000\n S S12 1.0 0.936083 0.6605319999999999 0.49049299999999985 1.0000\n S S13 1.0 0.565814 0.840516 0.990806 1.0000\n S S14 1.0 0.434186 0.840516 0.49080599999999996 1.0000\n S S15 1.0 0.18359 0.9220689999999999 0.22745399999999996 1.0000\n S S16 1.0 0.81641 0.9220689999999999 0.727454 1.0000\n O O1 1.0 0.049473 7.525410066186694e-19 0.5237489999999999 1.0000\n O O2 1.0 0.9505269999999999 0.0 0.023749 1.0000\n O O3 1.0 0.75289 0.014477 0.651203 1.0000\n O O4 1.0 0.24711000000000002 0.014477 0.15120299999999992 1.0000\n O O5 1.0 0.285883 0.02165 0.673674 1.0000\n O O6 1.0 0.714117 0.02165 0.17367399999999997 1.0000\n O O7 1.0 0.5177579999999999 0.079158 0.278028 1.0000\n O O8 1.0 0.482242 0.079158 0.7780279999999997 1.0000\n O O9 1.0 0.023461 0.186714 0.918482 1.0000\n O O10 1.0 0.9765390000000002 0.186714 0.418482 1.0000\n O O11 1.0 0.778876 0.200762 0.9883279999999999 1.0000\n O O12 1.0 0.221124 0.200762 0.488328 1.0000\n O O13 1.0 0.744532 0.22601299999999996 0.280816 1.0000\n O O14 1.0 0.255468 0.22601299999999996 0.7808159999999998 1.0000\n O O15 1.0 0.015764 0.24251199999999998 0.5931469999999999 1.0000\n O O16 1.0 0.984236 0.24251199999999998 0.093147 1.0000\n O O17 1.0 0.518022 0.257442 0.5921719999999997 1.0000\n O O18 1.0 0.48197799999999996 0.257442 0.092172 1.0000\n O O19 1.0 0.755738 0.273749 0.780724 1.0000\n O O20 1.0 0.24426199999999998 0.273749 0.280724 1.0000\n O O21 1.0 0.720081 0.302891 0.487143 1.0000\n O O22 1.0 0.279919 0.302891 0.987143 1.0000\n O O23 1.0 0.525865 0.31451299999999993 0.9188269999999996 1.0000\n O O24 1.0 0.4741349999999999 0.31451299999999993 0.4188269999999999 1.0000\n O O25 1.0 0.984044 0.417682 0.7748029999999997 1.0000\n O O26 1.0 0.015956 0.417682 0.274803 1.0000\n O O27 1.0 0.214853 0.4796889999999999 0.173449 1.0000\n O O28 1.0 0.785147 0.4796889999999999 0.673449 1.0000\n O O29 1.0 0.251432 0.4852099999999999 0.649866 1.0000\n O O30 1.0 0.748568 0.4852099999999999 0.14986599999999997 1.0000\n O O31 1.0 0.547334 0.501322 0.525306 1.0000\n O O32 1.0 0.452666 0.501322 0.02530599999999999 1.0000\n O O33 1.0 0.04739 0.500683 0.9753799999999998 1.0000\n O O34 1.0 0.9526099999999998 0.500683 0.47538 1.0000\n O O35 1.0 0.24177399999999996 0.5130359999999999 0.35134799999999994 1.0000\n O O36 1.0 0.758226 0.5130359999999999 0.8513479999999998 1.0000\n O O37 1.0 0.283265 0.522506 0.8266229999999997 1.0000\n O O38 1.0 0.716735 0.522506 0.326623 1.0000\n O O39 1.0 0.482172 0.574717 0.7206949999999999 1.0000\n O O40 1.0 0.517828 0.574717 0.220695 1.0000\n O O41 1.0 0.023317 0.686991 0.5806439999999999 1.0000\n O O42 1.0 0.976683 0.686991 0.080644 1.0000\n O O43 1.0 0.22225899999999998 0.698815 0.009872999999999995 1.0000\n O O44 1.0 0.777741 0.698815 0.509873 1.0000\n O O45 1.0 0.260951 0.7277379999999999 0.7233229999999999 1.0000\n O O46 1.0 0.739049 0.7277379999999999 0.2233229999999999 1.0000\n O O47 1.0 0.020076 0.745053 0.9051219999999996 1.0000\n O O48 1.0 0.979924 0.745053 0.405122 1.0000\n O O49 1.0 0.508735 0.764559 0.906313 1.0000\n O O50 1.0 0.491265 0.764559 0.4063129999999998 1.0000\n O O51 1.0 0.243906 0.7727429999999998 0.2211539999999999 1.0000\n O O52 1.0 0.756094 0.7727429999999998 0.7211539999999996 1.0000\n O O53 1.0 0.279433 0.799639 0.509999 1.0000\n O O54 1.0 0.720567 0.799639 0.009998999999999996 1.0000\n O O55 1.0 0.523571 0.815155 0.5818969999999999 1.0000\n O O56 1.0 0.47642899999999994 0.815155 0.081897 1.0000\n O O57 1.0 0.018056 0.9207519999999999 0.224186 1.0000\n O O58 1.0 0.981944 0.9207519999999999 0.7241859999999997 1.0000\n O O59 1.0 0.216212 0.9787019999999998 0.32768199999999986 1.0000\n O O60 1.0 0.7837879999999999 0.9787019999999998 0.8276819999999997 1.0000\n O O61 1.0 0.746701 0.9821059999999999 0.3495429999999999 1.0000\n O O62 1.0 0.253299 0.9821059999999999 0.8495429999999997 1.0000\n O O63 1.0 0.551492 0.0027750000000000023 0.9784729999999997 1.0000\n O O64 1.0 0.44850799999999996 0.002775000000000001 0.4784729999999998 1.0000\n Cm Cm1 1.0 0.3506852 0.5309405000000001 0.7401415 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b74fde42-b934-4176-89da-2fbde289d2e6", "mp_id": "mp-1046973", "action_prompt": "Insert a Mn atom in the line between atoms at indices 25 and 20, and the inserted atom must be 4.04 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Zn4Ni2O16Mn\n_chemical_formula_sum \"Nb4 Zn4 Ni2 O16 Mn1\"\n_cell_length_a 10.09959759\n_cell_length_b 10.09959759\n_cell_length_c 5.258447\n_cell_angle_alpha 89.67078171\n_cell_angle_beta 89.67078171\n_cell_angle_gamma 34.15230613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.7250879999999998 0.049139999999999996 0.7634970000000001 1.0000\n Nb Nb2 1.0 0.95086 0.27491199999999993 0.736503 1.0000\n Nb Nb3 1.0 0.27491200000000016 0.9508599999999999 0.236503 1.0000\n Nb Nb4 1.0 0.04914000000000012 0.7250879999999998 0.263497 1.0000\n Zn Zn1 1.0 0.5700010000000002 0.8735579999999997 0.735736 1.0000\n Zn Zn2 1.0 0.126442 0.429999 0.7642640000000002 1.0000\n Zn Zn3 1.0 0.42999899999999996 0.126442 0.264264 1.0000\n Zn Zn4 1.0 0.8735579999999998 0.5700009999999999 0.23573600000000003 1.0000\n Ni Ni1 1.0 0.359335 0.640665 0.75 1.0000\n Ni Ni2 1.0 0.6406650000000002 0.359335 0.25 1.0000\n O O1 1.0 0.8174789999999998 0.046007 0.422454 1.0000\n O O2 1.0 0.953993 0.182521 0.07754600000000002 1.0000\n O O3 1.0 0.18252100000000007 0.953993 0.577546 1.0000\n O O4 1.0 0.04600700000000012 0.8174789999999998 0.922454 1.0000\n O O5 1.0 0.568278 0.319119 0.913143 1.0000\n O O6 1.0 0.680881 0.431722 0.586857 1.0000\n O O7 1.0 0.43172200000000005 0.6808809999999998 0.086857 1.0000\n O O8 1.0 0.31911900000000004 0.5682779999999998 0.41314300000000004 1.0000\n O O9 1.0 0.7166139999999999 0.92731 0.05909500000000001 1.0000\n O O10 1.0 0.07268999999999998 0.283386 0.44090500000000005 1.0000\n O O11 1.0 0.15874800000000006 0.45446799999999987 0.13387 1.0000\n O O12 1.0 0.545532 0.8412519999999999 0.36613 1.0000\n O O13 1.0 0.841252 0.545532 0.86613 1.0000\n O O14 1.0 0.4544679999999999 0.15874799999999997 0.63387 1.0000\n O O15 1.0 0.9273100000000002 0.7166139999999999 0.559095 1.0000\n O O16 1.0 0.283386 0.07269 0.9409050000000002 1.0000\n Mn Mn1 1.0 0.18529589400000004 0.37314928599999986 0.30576845499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7b9ec9aa-3b05-4ff6-85ca-d47ca2e6bb39", "mp_id": "mp-31279", "action_prompt": "Insert a Se atom in the line between atoms at indices 46 and 30, and the inserted atom must be 4.13 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8P42I2\n_chemical_formula_sum \"Rb8 P42 I2\"\n_cell_length_a 12.96024821\n_cell_length_b 12.960248209999998\n_cell_length_c 9.86671281\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.32616321\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24055975 0.06767093 0.25 1.0000\n Rb Rb2 1.0 0.7594402499999999 0.9323290699999998 0.75 1.0000\n Rb Rb3 1.0 0.06767092999999996 0.24055974999999996 0.25 1.0000\n Rb Rb4 1.0 0.93232907 0.75944025 0.75 1.0000\n Rb Rb5 1.0 0.38036164999999994 0.6196383499999999 0.49999999999999994 1.0000\n Rb Rb6 1.0 0.61963835 0.38036165 0.0 1.0000\n Rb Rb7 1.0 0.61963835 0.38036165 0.49999999999999994 1.0000\n Rb Rb8 1.0 0.38036164999999994 0.6196383499999999 0.0 1.0000\n P P1 1.0 0.9503442199999999 0.95034422 0.25 1.0000\n P P2 1.0 0.04965578 0.04965577999999999 0.75 1.0000\n P P3 1.0 0.66158857 0.20144868999999999 0.25 1.0000\n P P4 1.0 0.3384114299999999 0.7985513099999999 0.75 1.0000\n P P5 1.0 0.20144868999999993 0.66158857 0.25 1.0000\n P P6 1.0 0.79855131 0.33841143 0.75 1.0000\n P P7 1.0 0.31530526999999997 0.014009289999999999 0.9230110600000001 1.0000\n P P8 1.0 0.6846947299999998 0.9859907099999999 0.42301106000000005 1.0000\n P P9 1.0 0.014009290000000013 0.31530527 0.57698894 1.0000\n P P10 1.0 0.9859907099999999 0.6846947299999999 0.07698894 1.0000\n P P11 1.0 0.05819501000000001 0.50139938 0.91564361 1.0000\n P P12 1.0 0.9418049899999997 0.4986006199999999 0.41564361000000005 1.0000\n P P13 1.0 0.50139938 0.05819500999999999 0.5843563900000001 1.0000\n P P14 1.0 0.49860061999999994 0.9418049899999998 0.08435639 1.0000\n P P15 1.0 0.9418049899999997 0.4986006199999999 0.08435639 1.0000\n P P16 1.0 0.05819501000000001 0.50139938 0.5843563900000001 1.0000\n P P17 1.0 0.49860061999999994 0.9418049899999998 0.41564361000000005 1.0000\n P P18 1.0 0.50139938 0.05819500999999999 0.91564361 1.0000\n P P19 1.0 0.15260487999999997 0.15260488 0.9124006500000001 1.0000\n P P20 1.0 0.84739512 0.8473951199999998 0.41240065 1.0000\n P P21 1.0 0.15260487999999997 0.15260488 0.58759935 1.0000\n P P22 1.0 0.84739512 0.8473951199999998 0.08759935 1.0000\n P P23 1.0 0.9445317 0.50452153 0.75 1.0000\n P P24 1.0 0.055468299999999894 0.4954784699999999 0.25 1.0000\n P P25 1.0 0.5045215299999999 0.9445316999999999 0.75 1.0000\n P P26 1.0 0.49547847 0.05546829999999999 0.25 1.0000\n P P27 1.0 0.89126492 0.23780715999999996 0.75 1.0000\n P P28 1.0 0.10873507999999991 0.7621928399999998 0.25 1.0000\n P P29 1.0 0.2378071599999999 0.8912649199999999 0.75 1.0000\n P P30 1.0 0.7621928399999999 0.10873508 0.25 1.0000\n P P31 1.0 0.18305308 0.33160668 0.8643393200000001 1.0000\n P P32 1.0 0.8169469199999998 0.66839332 0.36433932 1.0000\n P P33 1.0 0.33160668 0.18305308 0.63566068 1.0000\n P P34 1.0 0.6683933199999997 0.8169469199999998 0.13566068000000003 1.0000\n P P35 1.0 0.8169469199999998 0.66839332 0.13566068000000003 1.0000\n P P36 1.0 0.18305308 0.33160668 0.63566068 1.0000\n P P37 1.0 0.6683933199999997 0.8169469199999998 0.36433932 1.0000\n P P38 1.0 0.33160668 0.18305308 0.8643393200000001 1.0000\n P P39 1.0 0.014009290000000013 0.31530527 0.9230110600000001 1.0000\n P P40 1.0 0.9859907099999999 0.6846947299999999 0.42301106000000005 1.0000\n P P41 1.0 0.31530526999999997 0.014009289999999999 0.57698894 1.0000\n P P42 1.0 0.6846947299999998 0.9859907099999999 0.07698894 1.0000\n I I1 1.0 0.39539976 0.39539975999999993 0.25 1.0000\n I I2 1.0 0.60460024 0.60460024 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8P42I2Se\n_chemical_formula_sum \"Rb8 P42 I2 Se1\"\n_cell_length_a 12.96024821\n_cell_length_b 12.960248209999998\n_cell_length_c 9.86671281\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.32616321\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.24055975 0.06767093 0.25 1.0000\n Rb Rb2 1.0 0.7594402499999999 0.9323290699999998 0.75 1.0000\n Rb Rb3 1.0 0.06767092999999996 0.24055974999999996 0.25 1.0000\n Rb Rb4 1.0 0.93232907 0.75944025 0.75 1.0000\n Rb Rb5 1.0 0.38036164999999994 0.6196383499999999 0.49999999999999994 1.0000\n Rb Rb6 1.0 0.61963835 0.38036165 0.0 1.0000\n Rb Rb7 1.0 0.61963835 0.38036165 0.49999999999999994 1.0000\n Rb Rb8 1.0 0.38036164999999994 0.6196383499999999 0.0 1.0000\n P P1 1.0 0.9503442199999999 0.95034422 0.25 1.0000\n P P2 1.0 0.04965578 0.04965577999999999 0.75 1.0000\n P P3 1.0 0.66158857 0.20144868999999999 0.25 1.0000\n P P4 1.0 0.3384114299999999 0.7985513099999999 0.75 1.0000\n P P5 1.0 0.20144868999999993 0.66158857 0.25 1.0000\n P P6 1.0 0.79855131 0.33841143 0.75 1.0000\n P P7 1.0 0.31530526999999997 0.014009289999999999 0.9230110600000001 1.0000\n P P8 1.0 0.6846947299999998 0.9859907099999999 0.42301106000000005 1.0000\n P P9 1.0 0.014009290000000013 0.31530527 0.57698894 1.0000\n P P10 1.0 0.9859907099999999 0.6846947299999999 0.07698894 1.0000\n P P11 1.0 0.05819501000000001 0.50139938 0.91564361 1.0000\n P P12 1.0 0.9418049899999997 0.4986006199999999 0.41564361000000005 1.0000\n P P13 1.0 0.50139938 0.05819500999999999 0.5843563900000001 1.0000\n P P14 1.0 0.49860061999999994 0.9418049899999998 0.08435639 1.0000\n P P15 1.0 0.9418049899999997 0.4986006199999999 0.08435639 1.0000\n P P16 1.0 0.05819501000000001 0.50139938 0.5843563900000001 1.0000\n P P17 1.0 0.49860061999999994 0.9418049899999998 0.41564361000000005 1.0000\n P P18 1.0 0.50139938 0.05819500999999999 0.91564361 1.0000\n P P19 1.0 0.15260487999999997 0.15260488 0.9124006500000001 1.0000\n P P20 1.0 0.84739512 0.8473951199999998 0.41240065 1.0000\n P P21 1.0 0.15260487999999997 0.15260488 0.58759935 1.0000\n P P22 1.0 0.84739512 0.8473951199999998 0.08759935 1.0000\n P P23 1.0 0.9445317 0.50452153 0.75 1.0000\n P P24 1.0 0.055468299999999894 0.4954784699999999 0.25 1.0000\n P P25 1.0 0.5045215299999999 0.9445316999999999 0.75 1.0000\n P P26 1.0 0.49547847 0.05546829999999999 0.25 1.0000\n P P27 1.0 0.89126492 0.23780715999999996 0.75 1.0000\n P P28 1.0 0.10873507999999991 0.7621928399999998 0.25 1.0000\n P P29 1.0 0.2378071599999999 0.8912649199999999 0.75 1.0000\n P P30 1.0 0.7621928399999999 0.10873508 0.25 1.0000\n P P31 1.0 0.18305308 0.33160668 0.8643393200000001 1.0000\n P P32 1.0 0.8169469199999998 0.66839332 0.36433932 1.0000\n P P33 1.0 0.33160668 0.18305308 0.63566068 1.0000\n P P34 1.0 0.6683933199999997 0.8169469199999998 0.13566068000000003 1.0000\n P P35 1.0 0.8169469199999998 0.66839332 0.13566068000000003 1.0000\n P P36 1.0 0.18305308 0.33160668 0.63566068 1.0000\n P P37 1.0 0.6683933199999997 0.8169469199999998 0.36433932 1.0000\n P P38 1.0 0.33160668 0.18305308 0.8643393200000001 1.0000\n P P39 1.0 0.014009290000000013 0.31530527 0.9230110600000001 1.0000\n P P40 1.0 0.9859907099999999 0.6846947299999999 0.42301106000000005 1.0000\n P P41 1.0 0.31530526999999997 0.014009289999999999 0.57698894 1.0000\n P P42 1.0 0.6846947299999998 0.9859907099999999 0.07698894 1.0000\n I I1 1.0 0.39539976 0.39539975999999993 0.25 1.0000\n I I2 1.0 0.60460024 0.60460024 0.75 1.0000\n Se Se1 1.0 0.35364996965 0.3843692049 0.8598620231 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b62473ed-f867-4949-bcee-e67494e60db4", "mp_id": "mp-1516887", "action_prompt": "Insert a Ru atom in the line between atoms at indices 2 and 0, and the inserted atom must be 2.42 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2NiWO6\n_chemical_formula_sum \"Eu2 Ni1 W1 O6\"\n_cell_length_a 5.64240589\n_cell_length_b 5.64240589\n_cell_length_c 5.64240589\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.7441641099999999 0.25583589 0.25583589 1.0000\n O O2 1.0 0.25583589 0.74416411 0.74416411 1.0000\n O O3 1.0 0.7441641099999999 0.25583589 0.74416411 1.0000\n O O4 1.0 0.25583589 0.74416411 0.25583589 1.0000\n O O5 1.0 0.7441641099999999 0.74416411 0.25583589 1.0000\n O O6 1.0 0.25583589 0.25583589 0.74416411 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2NiWO6Ru\n_chemical_formula_sum \"Eu2 Ni1 W1 O6 Ru1\"\n_cell_length_a 5.64240589\n_cell_length_b 5.64240589\n_cell_length_c 5.64240589\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.25000000000000006 0.25 0.25 1.0000\n Eu Eu2 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.7441641099999999 0.25583589 0.25583589 1.0000\n O O2 1.0 0.25583589 0.74416411 0.74416411 1.0000\n O O3 1.0 0.7441641099999999 0.25583589 0.74416411 1.0000\n O O4 1.0 0.25583589 0.74416411 0.25583589 1.0000\n O O5 1.0 0.7441641099999999 0.74416411 0.25583589 1.0000\n O O6 1.0 0.25583589 0.25583589 0.74416411 1.0000\n Ru Ru1 1.0 0.17475 0.17475000000000002 0.17475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "793e06ca-7c76-42dc-9a87-a113df957445", "mp_id": "mp-1208858", "action_prompt": "Insert a Ba atom in the line between atoms at indices 18 and 14, and the inserted atom must be 1.83 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Dy2Bi2O12\n_chemical_formula_sum \"Sr4 Dy2 Bi2 O12\"\n_cell_length_a 5.93815296\n_cell_length_b 6.100788\n_cell_length_c 8.48832362\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.94245077999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.012638 0.453229 0.252106 1.0000\n Sr Sr2 1.0 0.987362 0.5467709999999999 0.7478939999999997 1.0000\n Sr Sr3 1.0 0.4873619999999999 0.9532289999999999 0.247894 1.0000\n Sr Sr4 1.0 0.512638 0.04677099999999999 0.752106 1.0000\n Dy Dy1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Dy Dy2 1.0 0.49999999999999983 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi2 1.0 0.49999999999999983 0.49999999999999983 0.4999999999999999 1.0000\n O O1 1.0 0.9074229999999998 0.035481 0.24322199999999997 1.0000\n O O2 1.0 0.09257699999999999 0.9645189999999999 0.756778 1.0000\n O O3 1.0 0.592577 0.5354809999999999 0.256778 1.0000\n O O4 1.0 0.407423 0.464519 0.743222 1.0000\n O O5 1.0 0.19915099999999994 0.714416 0.051734 1.0000\n O O6 1.0 0.8008489999999999 0.28558399999999995 0.9482659999999999 1.0000\n O O7 1.0 0.300849 0.214416 0.448266 1.0000\n O O8 1.0 0.699151 0.7855839999999997 0.551734 1.0000\n O O9 1.0 0.289347 0.20014199999999993 0.04611899999999999 1.0000\n O O10 1.0 0.710653 0.7998579999999997 0.9538809999999999 1.0000\n O O11 1.0 0.210653 0.700142 0.453881 1.0000\n O O12 1.0 0.789347 0.299858 0.546119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Dy2Bi2O12Ba\n_chemical_formula_sum \"Sr4 Dy2 Bi2 O12 Ba1\"\n_cell_length_a 5.93815296\n_cell_length_b 6.100788\n_cell_length_c 8.48832362\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.94245077999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.012638 0.453229 0.252106 1.0000\n Sr Sr2 1.0 0.987362 0.5467709999999999 0.7478939999999997 1.0000\n Sr Sr3 1.0 0.4873619999999999 0.9532289999999999 0.247894 1.0000\n Sr Sr4 1.0 0.512638 0.04677099999999999 0.752106 1.0000\n Dy Dy1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Dy Dy2 1.0 0.49999999999999983 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi2 1.0 0.49999999999999983 0.49999999999999983 0.4999999999999999 1.0000\n O O1 1.0 0.9074229999999998 0.035481 0.24322199999999997 1.0000\n O O2 1.0 0.09257699999999999 0.9645189999999999 0.756778 1.0000\n O O3 1.0 0.592577 0.5354809999999999 0.256778 1.0000\n O O4 1.0 0.407423 0.464519 0.743222 1.0000\n O O5 1.0 0.19915099999999994 0.714416 0.051734 1.0000\n O O6 1.0 0.8008489999999999 0.28558399999999995 0.9482659999999999 1.0000\n O O7 1.0 0.300849 0.214416 0.448266 1.0000\n O O8 1.0 0.699151 0.7855839999999997 0.551734 1.0000\n O O9 1.0 0.289347 0.20014199999999993 0.04611899999999999 1.0000\n O O10 1.0 0.710653 0.7998579999999997 0.9538809999999999 1.0000\n O O11 1.0 0.210653 0.700142 0.453881 1.0000\n O O12 1.0 0.789347 0.299858 0.546119 1.0000\n Ba Ba1 1.0 0.26558236399999996 0.40433486599999996 0.450461465 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3bcaca2-007f-4543-8976-094938afd4be", "mp_id": "mp-780241", "action_prompt": "Insert a Nh atom in the line between atoms at indices 20 and 8, and the inserted atom must be 2.07 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na40Gd8O32\n_chemical_formula_sum \"Na40 Gd8 O32\"\n_cell_length_a 15.08398344\n_cell_length_b 15.08398344\n_cell_length_c 5.54635717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.98618607 0.01381393 0.25 1.0000\n Na Na2 1.0 0.01381393 0.98618607 0.75 1.0000\n Na Na3 1.0 0.98618607 0.48618607 0.25 1.0000\n Na Na4 1.0 0.01381393 0.51381393 0.75 1.0000\n Na Na5 1.0 0.10136667 0.35473611000000005 0.8107140199999999 1.0000\n Na Na6 1.0 0.10136667 0.14526389 0.8107140199999999 1.0000\n Na Na7 1.0 0.12242008 0.6224200800000002 0.25 1.0000\n Na Na8 1.0 0.12242008 0.87757992 0.25 1.0000\n Na Na9 1.0 0.14526389 0.10136667 0.31071402 1.0000\n Na Na10 1.0 0.14526389 0.39863333 0.31071402 1.0000\n Na Na11 1.0 0.25 0.25 0.37341295 1.0000\n Na Na12 1.0 0.25 0.7500000000000001 0.75 1.0000\n Na Na13 1.0 0.25 0.7500000000000001 0.25 1.0000\n Na Na14 1.0 0.25 0.25 0.87341295 1.0000\n Na Na15 1.0 0.35473611000000005 0.10136667 0.31071402 1.0000\n Na Na16 1.0 0.35473611000000005 0.39863333 0.31071402 1.0000\n Na Na17 1.0 0.37757992 0.6224200800000002 0.25 1.0000\n Na Na18 1.0 0.37757992 0.87757992 0.25 1.0000\n Na Na19 1.0 0.39863333 0.14526389 0.8107140199999999 1.0000\n Na Na20 1.0 0.39863333 0.35473611000000005 0.8107140199999999 1.0000\n Na Na21 1.0 0.51381393 0.01381393 0.25 1.0000\n Na Na22 1.0 0.48618607 0.98618607 0.75 1.0000\n Na Na23 1.0 0.51381393 0.48618607 0.25 1.0000\n Na Na24 1.0 0.48618607 0.51381393 0.75 1.0000\n Na Na25 1.0 0.60136667 0.64526389 0.18928598 1.0000\n Na Na26 1.0 0.60136667 0.85473611 0.18928598 1.0000\n Na Na27 1.0 0.6224200800000002 0.12242008 0.75 1.0000\n Na Na28 1.0 0.6224200800000002 0.37757992 0.75 1.0000\n Na Na29 1.0 0.64526389 0.60136667 0.68928598 1.0000\n Na Na30 1.0 0.64526389 0.89863333 0.68928598 1.0000\n Na Na31 1.0 0.7500000000000001 0.25 0.25 1.0000\n Na Na32 1.0 0.7500000000000001 0.25 0.75 1.0000\n Na Na33 1.0 0.7500000000000001 0.7500000000000001 0.12658705 1.0000\n Na Na34 1.0 0.7500000000000001 0.7500000000000001 0.62658705 1.0000\n Na Na35 1.0 0.85473611 0.60136667 0.68928598 1.0000\n Na Na36 1.0 0.85473611 0.89863333 0.68928598 1.0000\n Na Na37 1.0 0.87757992 0.12242008 0.75 1.0000\n Na Na38 1.0 0.87757992 0.37757992 0.75 1.0000\n Na Na39 1.0 0.89863333 0.64526389 0.18928598 1.0000\n Na Na40 1.0 0.89863333 0.85473611 0.18928598 1.0000\n Gd Gd1 1.0 0.014697650000000003 0.7500000000000001 0.7147059 1.0000\n Gd Gd2 1.0 0.25 0.51469765 0.7852941 1.0000\n Gd Gd3 1.0 0.25 0.98530235 0.7852941 1.0000\n Gd Gd4 1.0 0.48530235 0.7500000000000001 0.7147059 1.0000\n Gd Gd5 1.0 0.51469765 0.25 0.2852941 1.0000\n Gd Gd6 1.0 0.7500000000000001 0.014697650000000003 0.2147059 1.0000\n Gd Gd7 1.0 0.7500000000000001 0.48530235 0.2147059 1.0000\n Gd Gd8 1.0 0.98530235 0.25 0.2852941 1.0000\n O O1 1.0 0.00638657 0.12738057 0.50114599 1.0000\n O O2 1.0 0.00638657 0.37261943 0.50114599 1.0000\n O O3 1.0 0.12738057 0.00638657 0.00114599 1.0000\n O O4 1.0 0.12738057 0.49361343 0.00114599 1.0000\n O O5 1.0 0.12234093 0.25 0.11413201999999999 1.0000\n O O6 1.0 0.1197423 0.7500000000000001 0.99250505 1.0000\n O O7 1.0 0.25 0.12234093 0.61413202 1.0000\n O O8 1.0 0.25 0.6197423000000003 0.50749495 1.0000\n O O9 1.0 0.25 0.8802577 0.50749495 1.0000\n O O10 1.0 0.25 0.37765907 0.61413202 1.0000\n O O11 1.0 0.3802577 0.7500000000000001 0.99250505 1.0000\n O O12 1.0 0.37765907 0.25 0.11413201999999999 1.0000\n O O13 1.0 0.37261943 0.49361343 0.00114599 1.0000\n O O14 1.0 0.37261943 0.00638657 0.00114599 1.0000\n O O15 1.0 0.49361343 0.12738057 0.50114599 1.0000\n O O16 1.0 0.49361343 0.37261943 0.50114599 1.0000\n O O17 1.0 0.50638657 0.62738057 0.49885401 1.0000\n O O18 1.0 0.50638657 0.87261943 0.49885401 1.0000\n O O19 1.0 0.62738057 0.99361343 0.99885401 1.0000\n O O20 1.0 0.62738057 0.50638657 0.99885401 1.0000\n O O21 1.0 0.6223409300000001 0.7500000000000001 0.88586798 1.0000\n O O22 1.0 0.6197423000000003 0.25 0.00749495 1.0000\n O O23 1.0 0.7500000000000001 0.1197423 0.49250504999999994 1.0000\n O O24 1.0 0.7500000000000001 0.3802577 0.49250504999999994 1.0000\n O O25 1.0 0.7500000000000001 0.6223409300000001 0.38586797999999994 1.0000\n O O26 1.0 0.7500000000000001 0.87765907 0.38586797999999994 1.0000\n O O27 1.0 0.8802577 0.25 0.00749495 1.0000\n O O28 1.0 0.87765907 0.7500000000000001 0.88586798 1.0000\n O O29 1.0 0.87261943 0.99361343 0.99885401 1.0000\n O O30 1.0 0.87261943 0.50638657 0.99885401 1.0000\n O O31 1.0 0.99361343 0.62738057 0.49885401 1.0000\n O O32 1.0 0.99361343 0.87261943 0.49885401 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na40Gd8O32Nh\n_chemical_formula_sum \"Na40 Gd8 O32 Nh1\"\n_cell_length_a 15.08398344\n_cell_length_b 15.08398344\n_cell_length_c 5.54635717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.98618607 0.01381393 0.25 1.0000\n Na Na2 1.0 0.01381393 0.98618607 0.75 1.0000\n Na Na3 1.0 0.98618607 0.48618607 0.25 1.0000\n Na Na4 1.0 0.01381393 0.51381393 0.75 1.0000\n Na Na5 1.0 0.10136667 0.35473611000000005 0.8107140199999999 1.0000\n Na Na6 1.0 0.10136667 0.14526389 0.8107140199999999 1.0000\n Na Na7 1.0 0.12242008 0.6224200800000002 0.25 1.0000\n Na Na8 1.0 0.12242008 0.87757992 0.25 1.0000\n Na Na9 1.0 0.14526389 0.10136667 0.31071402 1.0000\n Na Na10 1.0 0.14526389 0.39863333 0.31071402 1.0000\n Na Na11 1.0 0.25 0.25 0.37341295 1.0000\n Na Na12 1.0 0.25 0.7500000000000001 0.75 1.0000\n Na Na13 1.0 0.25 0.7500000000000001 0.25 1.0000\n Na Na14 1.0 0.25 0.25 0.87341295 1.0000\n Na Na15 1.0 0.35473611000000005 0.10136667 0.31071402 1.0000\n Na Na16 1.0 0.35473611000000005 0.39863333 0.31071402 1.0000\n Na Na17 1.0 0.37757992 0.6224200800000002 0.25 1.0000\n Na Na18 1.0 0.37757992 0.87757992 0.25 1.0000\n Na Na19 1.0 0.39863333 0.14526389 0.8107140199999999 1.0000\n Na Na20 1.0 0.39863333 0.35473611000000005 0.8107140199999999 1.0000\n Na Na21 1.0 0.51381393 0.01381393 0.25 1.0000\n Na Na22 1.0 0.48618607 0.98618607 0.75 1.0000\n Na Na23 1.0 0.51381393 0.48618607 0.25 1.0000\n Na Na24 1.0 0.48618607 0.51381393 0.75 1.0000\n Na Na25 1.0 0.60136667 0.64526389 0.18928598 1.0000\n Na Na26 1.0 0.60136667 0.85473611 0.18928598 1.0000\n Na Na27 1.0 0.6224200800000002 0.12242008 0.75 1.0000\n Na Na28 1.0 0.6224200800000002 0.37757992 0.75 1.0000\n Na Na29 1.0 0.64526389 0.60136667 0.68928598 1.0000\n Na Na30 1.0 0.64526389 0.89863333 0.68928598 1.0000\n Na Na31 1.0 0.7500000000000001 0.25 0.25 1.0000\n Na Na32 1.0 0.7500000000000001 0.25 0.75 1.0000\n Na Na33 1.0 0.7500000000000001 0.7500000000000001 0.12658705 1.0000\n Na Na34 1.0 0.7500000000000001 0.7500000000000001 0.62658705 1.0000\n Na Na35 1.0 0.85473611 0.60136667 0.68928598 1.0000\n Na Na36 1.0 0.85473611 0.89863333 0.68928598 1.0000\n Na Na37 1.0 0.87757992 0.12242008 0.75 1.0000\n Na Na38 1.0 0.87757992 0.37757992 0.75 1.0000\n Na Na39 1.0 0.89863333 0.64526389 0.18928598 1.0000\n Na Na40 1.0 0.89863333 0.85473611 0.18928598 1.0000\n Gd Gd1 1.0 0.014697650000000003 0.7500000000000001 0.7147059 1.0000\n Gd Gd2 1.0 0.25 0.51469765 0.7852941 1.0000\n Gd Gd3 1.0 0.25 0.98530235 0.7852941 1.0000\n Gd Gd4 1.0 0.48530235 0.7500000000000001 0.7147059 1.0000\n Gd Gd5 1.0 0.51469765 0.25 0.2852941 1.0000\n Gd Gd6 1.0 0.7500000000000001 0.014697650000000003 0.2147059 1.0000\n Gd Gd7 1.0 0.7500000000000001 0.48530235 0.2147059 1.0000\n Gd Gd8 1.0 0.98530235 0.25 0.2852941 1.0000\n O O1 1.0 0.00638657 0.12738057 0.50114599 1.0000\n O O2 1.0 0.00638657 0.37261943 0.50114599 1.0000\n O O3 1.0 0.12738057 0.00638657 0.00114599 1.0000\n O O4 1.0 0.12738057 0.49361343 0.00114599 1.0000\n O O5 1.0 0.12234093 0.25 0.11413201999999999 1.0000\n O O6 1.0 0.1197423 0.7500000000000001 0.99250505 1.0000\n O O7 1.0 0.25 0.12234093 0.61413202 1.0000\n O O8 1.0 0.25 0.6197423000000003 0.50749495 1.0000\n O O9 1.0 0.25 0.8802577 0.50749495 1.0000\n O O10 1.0 0.25 0.37765907 0.61413202 1.0000\n O O11 1.0 0.3802577 0.7500000000000001 0.99250505 1.0000\n O O12 1.0 0.37765907 0.25 0.11413201999999999 1.0000\n O O13 1.0 0.37261943 0.49361343 0.00114599 1.0000\n O O14 1.0 0.37261943 0.00638657 0.00114599 1.0000\n O O15 1.0 0.49361343 0.12738057 0.50114599 1.0000\n O O16 1.0 0.49361343 0.37261943 0.50114599 1.0000\n O O17 1.0 0.50638657 0.62738057 0.49885401 1.0000\n O O18 1.0 0.50638657 0.87261943 0.49885401 1.0000\n O O19 1.0 0.62738057 0.99361343 0.99885401 1.0000\n O O20 1.0 0.62738057 0.50638657 0.99885401 1.0000\n O O21 1.0 0.6223409300000001 0.7500000000000001 0.88586798 1.0000\n O O22 1.0 0.6197423000000003 0.25 0.00749495 1.0000\n O O23 1.0 0.7500000000000001 0.1197423 0.49250504999999994 1.0000\n O O24 1.0 0.7500000000000001 0.3802577 0.49250504999999994 1.0000\n O O25 1.0 0.7500000000000001 0.6223409300000001 0.38586797999999994 1.0000\n O O26 1.0 0.7500000000000001 0.87765907 0.38586797999999994 1.0000\n O O27 1.0 0.8802577 0.25 0.00749495 1.0000\n O O28 1.0 0.87765907 0.7500000000000001 0.88586798 1.0000\n O O29 1.0 0.87261943 0.99361343 0.99885401 1.0000\n O O30 1.0 0.87261943 0.50638657 0.99885401 1.0000\n O O31 1.0 0.99361343 0.62738057 0.49885401 1.0000\n O O32 1.0 0.99361343 0.87261943 0.49885401 1.0000\n Nh Nh1 1.0 0.38039881552000004 0.04550802187999999 0.27197847523999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c91a294b-9a09-414b-b49a-fee3b678a2cd", "mp_id": "mp-1213837", "action_prompt": "Insert a Sg atom in the line between atoms at indices 16 and 0, and the inserted atom must be 1.35 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Hf2F14\n_chemical_formula_sum \"Ce2 Hf2 F14\"\n_cell_length_a 5.82544217\n_cell_length_b 6.23507996\n_cell_length_c 8.43986948\n_cell_angle_alpha 102.12410435\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.70038809 0.6610433700000001 0.68748475 1.0000\n Ce Ce2 1.0 0.20038809 0.33895663 0.31251525 1.0000\n Hf Hf1 1.0 0.7100328799999999 0.8083261899999999 0.22294662 1.0000\n Hf Hf2 1.0 0.21003288000000003 0.19167381 0.77705338 1.0000\n F F1 1.0 0.87650501 0.43859495000000004 0.47314175 1.0000\n F F2 1.0 0.37650501 0.56140505 0.52685825 1.0000\n F F3 1.0 0.42708257000000005 0.9441918600000001 0.77529602 1.0000\n F F4 1.0 0.92708257 0.05580814 0.22470398 1.0000\n F F5 1.0 0.9559656499999999 0.9726322400000003 0.76030833 1.0000\n F F6 1.0 0.45596565 0.027367759999999974 0.2396916699999999 1.0000\n F F7 1.0 0.00091442 0.44624811 0.78789471 1.0000\n F F8 1.0 0.50091442 0.55375189 0.21210529 1.0000\n F F9 1.0 0.7027047700000001 0.75599689 0.9829517499999999 1.0000\n F F10 1.0 0.20270477 0.24400311 0.01704825 1.0000\n F F11 1.0 0.71514117 0.8600108 0.46400925 1.0000\n F F12 1.0 0.21514117 0.13998920000000006 0.53599075 1.0000\n F F13 1.0 0.48762345000000007 0.38175912000000006 0.78500901 1.0000\n F F14 1.0 0.98762345 0.61824088 0.21499099 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Hf2F14Sg\n_chemical_formula_sum \"Ce2 Hf2 F14 Sg1\"\n_cell_length_a 5.82544217\n_cell_length_b 6.23507996\n_cell_length_c 8.43986948\n_cell_angle_alpha 102.12410435\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.70038809 0.6610433700000001 0.68748475 1.0000\n Ce Ce2 1.0 0.20038809 0.33895663 0.31251525 1.0000\n Hf Hf1 1.0 0.7100328799999999 0.8083261899999999 0.22294662 1.0000\n Hf Hf2 1.0 0.21003288000000003 0.19167381 0.77705338 1.0000\n F F1 1.0 0.87650501 0.43859495000000004 0.47314175 1.0000\n F F2 1.0 0.37650501 0.56140505 0.52685825 1.0000\n F F3 1.0 0.42708257000000005 0.9441918600000001 0.77529602 1.0000\n F F4 1.0 0.92708257 0.05580814 0.22470398 1.0000\n F F5 1.0 0.9559656499999999 0.9726322400000003 0.76030833 1.0000\n F F6 1.0 0.45596565 0.027367759999999974 0.2396916699999999 1.0000\n F F7 1.0 0.00091442 0.44624811 0.78789471 1.0000\n F F8 1.0 0.50091442 0.55375189 0.21210529 1.0000\n F F9 1.0 0.7027047700000001 0.75599689 0.9829517499999999 1.0000\n F F10 1.0 0.20270477 0.24400311 0.01704825 1.0000\n F F11 1.0 0.71514117 0.8600108 0.46400925 1.0000\n F F12 1.0 0.21514117 0.13998920000000006 0.53599075 1.0000\n F F13 1.0 0.48762345000000007 0.38175912000000006 0.78500901 1.0000\n F F14 1.0 0.98762345 0.61824088 0.21499099 1.0000\n Sg Sg1 1.0 0.60634611912 0.5375997315000001 0.73059047292 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "76ebca5c-e999-4c85-a19b-5d9e9ac41442", "mp_id": "mp-1189474", "action_prompt": "Insert a Mg atom in the line between atoms at indices 15 and 0, and the inserted atom must be 2.97 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y14Rh6\n_chemical_formula_sum \"Y14 Rh6\"\n_cell_length_a 6.23865115\n_cell_length_b 9.8140486\n_cell_length_c 9.81488008\n_cell_angle_alpha 120.00045369999998\n_cell_angle_beta 90.00033233\n_cell_angle_gamma 90.00091931000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4616396900000001 0.33337147 0.66657996 1.0000\n Y Y2 1.0 0.9615993700000001 0.66661578 0.33340943 1.0000\n Y Y3 1.0 0.25656006 0.12406977999999987 0.8758855399999996 1.0000\n Y Y4 1.0 0.25660001 0.7517450300000003 0.87579343 1.0000\n Y Y5 1.0 0.25658061 0.1241855 0.24825903999999996 1.0000\n Y Y6 1.0 0.7565649900000002 0.8759150700000001 0.12412721999999998 1.0000\n Y Y7 1.0 0.7566154200000001 0.24827904 0.12421832 1.0000\n Y Y8 1.0 0.7565788600000002 0.8757987 0.75171201 1.0000\n Y Y9 1.0 0.44165287000000003 0.54165596 0.45832421999999984 1.0000\n Y Y10 1.0 0.4415834600000001 0.9165679800000001 0.45831304999999994 1.0000\n Y Y11 1.0 0.44164573 0.54165651 0.08339200999999996 1.0000\n Y Y12 1.0 0.9416412 0.45840168000000003 0.54164554 1.0000\n Y Y13 1.0 0.9415384000000002 0.08333628 0.54164336 1.0000\n Y Y14 1.0 0.9416530600000002 0.45839481000000004 0.9166916499999999 1.0000\n Rh Rh1 1.0 0.17889969000000003 0.8106557699999999 0.1892477999999999 1.0000\n Rh Rh2 1.0 0.17895776 0.37862877999999994 0.18939853999999992 1.0000\n Rh Rh3 1.0 0.17890404 0.81055671 0.62137277 1.0000\n Rh Rh4 1.0 0.6789138 0.18929977999999997 0.81076036 1.0000\n Rh Rh5 1.0 0.67894346 0.6214500899999998 0.8106364599999997 1.0000\n Rh Rh6 1.0 0.6789295400000002 0.18941126 0.3785883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y14Rh6Mg\n_chemical_formula_sum \"Y14 Rh6 Mg1\"\n_cell_length_a 6.23865115\n_cell_length_b 9.8140486\n_cell_length_c 9.81488008\n_cell_angle_alpha 120.00045369999998\n_cell_angle_beta 90.00033233\n_cell_angle_gamma 90.00091931000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4616396900000001 0.33337147 0.66657996 1.0000\n Y Y2 1.0 0.9615993700000001 0.66661578 0.33340943 1.0000\n Y Y3 1.0 0.25656006 0.12406977999999987 0.8758855399999996 1.0000\n Y Y4 1.0 0.25660001 0.7517450300000003 0.87579343 1.0000\n Y Y5 1.0 0.25658061 0.1241855 0.24825903999999996 1.0000\n Y Y6 1.0 0.7565649900000002 0.8759150700000001 0.12412721999999998 1.0000\n Y Y7 1.0 0.7566154200000001 0.24827904 0.12421832 1.0000\n Y Y8 1.0 0.7565788600000002 0.8757987 0.75171201 1.0000\n Y Y9 1.0 0.44165287000000003 0.54165596 0.45832421999999984 1.0000\n Y Y10 1.0 0.4415834600000001 0.9165679800000001 0.45831304999999994 1.0000\n Y Y11 1.0 0.44164573 0.54165651 0.08339200999999996 1.0000\n Y Y12 1.0 0.9416412 0.45840168000000003 0.54164554 1.0000\n Y Y13 1.0 0.9415384000000002 0.08333628 0.54164336 1.0000\n Y Y14 1.0 0.9416530600000002 0.45839481000000004 0.9166916499999999 1.0000\n Rh Rh1 1.0 0.17889969000000003 0.8106557699999999 0.1892477999999999 1.0000\n Rh Rh2 1.0 0.17895776 0.37862877999999994 0.18939853999999992 1.0000\n Rh Rh3 1.0 0.17890404 0.81055671 0.62137277 1.0000\n Rh Rh4 1.0 0.6789138 0.18929977999999997 0.81076036 1.0000\n Rh Rh5 1.0 0.67894346 0.6214500899999998 0.8106364599999997 1.0000\n Rh Rh6 1.0 0.6789295400000002 0.18941126 0.3785883 1.0000\n Mg Mg1 1.0 0.33952109624 0.35292262791999995 0.4604375865599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d247d3f-4c0a-4d18-ad58-17df5926b771", "mp_id": "mp-1196849", "action_prompt": "Insert a I atom in the line between atoms at indices 7 and 30, and the inserted atom must be 3.00 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6W20C6\n_chemical_formula_sum \"Fe6 W20 C6\"\n_cell_length_a 7.91346189\n_cell_length_b 7.91346189\n_cell_length_c 8.059961\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.45376000000000005 0.5462400000000001 0.25 1.0000\n Fe Fe2 1.0 0.45376 0.90752 0.25 1.0000\n Fe Fe3 1.0 0.09248000000000005 0.5462400000000001 0.25 1.0000\n Fe Fe4 1.0 0.54624 0.45376 0.7499999999999997 1.0000\n Fe Fe5 1.0 0.54624 0.09248000000000002 0.7499999999999997 1.0000\n Fe Fe6 1.0 0.90752 0.45376 0.7499999999999997 1.0000\n W W1 1.0 0.12045700000000016 0.8795430000000003 0.25 1.0000\n W W2 1.0 0.12045700000000004 0.24091300000000007 0.25 1.0000\n W W3 1.0 0.7590870000000001 0.8795430000000003 0.25 1.0000\n W W4 1.0 0.879543 0.120457 0.7499999999999997 1.0000\n W W5 1.0 0.879543 0.759087 0.7499999999999997 1.0000\n W W6 1.0 0.240913 0.120457 0.7499999999999997 1.0000\n W W7 1.0 0.2094820000000001 0.7905180000000004 0.933555 1.0000\n W W8 1.0 0.20948200000000008 0.41896400000000017 0.933555 1.0000\n W W9 1.0 0.5810360000000001 0.7905180000000004 0.933555 1.0000\n W W10 1.0 0.790518 0.20948200000000008 0.066445 1.0000\n W W11 1.0 0.790518 0.581036 0.066445 1.0000\n W W12 1.0 0.4189640000000001 0.20948200000000008 0.066445 1.0000\n W W13 1.0 0.790518 0.20948200000000008 0.433555 1.0000\n W W14 1.0 0.790518 0.581036 0.433555 1.0000\n W W15 1.0 0.4189640000000001 0.20948200000000008 0.433555 1.0000\n W W16 1.0 0.2094820000000001 0.7905180000000004 0.566445 1.0000\n W W17 1.0 0.20948200000000008 0.41896400000000017 0.566445 1.0000\n W W18 1.0 0.5810360000000001 0.7905180000000004 0.566445 1.0000\n W W19 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W20 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n C C2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n C C3 1.0 2.8059098282336116e-17 0.5 0.4999999999999999 1.0000\n C C4 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C5 1.0 0.49999999999999994 0.0 0.0 1.0000\n C C6 1.0 2.8059098282336116e-17 0.5 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6W20C6I\n_chemical_formula_sum \"Fe6 W20 C6 I1\"\n_cell_length_a 7.91346189\n_cell_length_b 7.91346189\n_cell_length_c 8.059961\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999909999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.45376000000000005 0.5462400000000001 0.25 1.0000\n Fe Fe2 1.0 0.45376 0.90752 0.25 1.0000\n Fe Fe3 1.0 0.09248000000000005 0.5462400000000001 0.25 1.0000\n Fe Fe4 1.0 0.54624 0.45376 0.7499999999999997 1.0000\n Fe Fe5 1.0 0.54624 0.09248000000000002 0.7499999999999997 1.0000\n Fe Fe6 1.0 0.90752 0.45376 0.7499999999999997 1.0000\n W W1 1.0 0.12045700000000016 0.8795430000000003 0.25 1.0000\n W W2 1.0 0.12045700000000004 0.24091300000000007 0.25 1.0000\n W W3 1.0 0.7590870000000001 0.8795430000000003 0.25 1.0000\n W W4 1.0 0.879543 0.120457 0.7499999999999997 1.0000\n W W5 1.0 0.879543 0.759087 0.7499999999999997 1.0000\n W W6 1.0 0.240913 0.120457 0.7499999999999997 1.0000\n W W7 1.0 0.2094820000000001 0.7905180000000004 0.933555 1.0000\n W W8 1.0 0.20948200000000008 0.41896400000000017 0.933555 1.0000\n W W9 1.0 0.5810360000000001 0.7905180000000004 0.933555 1.0000\n W W10 1.0 0.790518 0.20948200000000008 0.066445 1.0000\n W W11 1.0 0.790518 0.581036 0.066445 1.0000\n W W12 1.0 0.4189640000000001 0.20948200000000008 0.066445 1.0000\n W W13 1.0 0.790518 0.20948200000000008 0.433555 1.0000\n W W14 1.0 0.790518 0.581036 0.433555 1.0000\n W W15 1.0 0.4189640000000001 0.20948200000000008 0.433555 1.0000\n W W16 1.0 0.2094820000000001 0.7905180000000004 0.566445 1.0000\n W W17 1.0 0.20948200000000008 0.41896400000000017 0.566445 1.0000\n W W18 1.0 0.5810360000000001 0.7905180000000004 0.566445 1.0000\n W W19 1.0 0.0 0.0 0.4999999999999999 1.0000\n W W20 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n C C2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n C C3 1.0 2.8059098282336116e-17 0.5 0.4999999999999999 1.0000\n C C4 1.0 0.49999999999999994 0.5 0.0 1.0000\n C C5 1.0 0.49999999999999994 0.0 0.0 1.0000\n C C6 1.0 2.8059098282336116e-17 0.5 0.0 1.0000\n I I1 1.0 0.36108726199999996 0.08817415800000002 0.09150000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7af6d79-ff6b-441b-b215-197b3439e6c7", "mp_id": "mp-15804", "action_prompt": "Insert a Ni atom in the line between atoms at indices 12 and 9, and the inserted atom must be 2.12 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Yb4Mg2Se8\n_chemical_formula_sum \"Yb4 Mg2 Se8\"\n_cell_length_a 8.10794335\n_cell_length_b 8.10794335\n_cell_length_c 8.10794335\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.6250000000000001 0.6250000000000001 0.625 1.0000\n Yb Yb2 1.0 0.6250000000000007 0.625 0.125 1.0000\n Yb Yb3 1.0 0.625 0.12500000000000003 0.625 1.0000\n Yb Yb4 1.0 0.12499999999999994 0.6250000000000001 0.625 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Se Se1 1.0 0.8587849500000005 0.38040468 0.38040468 1.0000\n Se Se2 1.0 0.8695953199999998 0.8695953200000001 0.8695953199999998 1.0000\n Se Se3 1.0 0.39121505000000006 0.8695953200000001 0.8695953199999998 1.0000\n Se Se4 1.0 0.38040468000000005 0.38040468 0.85878495 1.0000\n Se Se5 1.0 0.38040468000000005 0.38040468 0.38040468 1.0000\n Se Se6 1.0 0.86959532 0.39121505 0.8695953199999998 1.0000\n Se Se7 1.0 0.8695953199999998 0.86959532 0.39121505 1.0000\n Se Se8 1.0 0.38040468000000005 0.8587849499999999 0.38040468 1.0000\n", "output": "data_image0\n_chemical_formula_structural Yb4Mg2Se8Ni\n_chemical_formula_sum \"Yb4 Mg2 Se8 Ni1\"\n_cell_length_a 8.10794335\n_cell_length_b 8.10794335\n_cell_length_c 8.10794335\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0 0.6250000000000001 0.6250000000000001 0.625 1.0000\n Yb Yb2 1.0 0.6250000000000007 0.625 0.125 1.0000\n Yb Yb3 1.0 0.625 0.12500000000000003 0.625 1.0000\n Yb Yb4 1.0 0.12499999999999994 0.6250000000000001 0.625 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.24999999999999994 0.25000000000000006 0.25 1.0000\n Se Se1 1.0 0.8587849500000005 0.38040468 0.38040468 1.0000\n Se Se2 1.0 0.8695953199999998 0.8695953200000001 0.8695953199999998 1.0000\n Se Se3 1.0 0.39121505000000006 0.8695953200000001 0.8695953199999998 1.0000\n Se Se4 1.0 0.38040468000000005 0.38040468 0.85878495 1.0000\n Se Se5 1.0 0.38040468000000005 0.38040468 0.38040468 1.0000\n Se Se6 1.0 0.86959532 0.39121505 0.8695953199999998 1.0000\n Se Se7 1.0 0.8695953199999998 0.86959532 0.39121505 1.0000\n Se Se8 1.0 0.38040468000000005 0.8587849499999999 0.38040468 1.0000\n Ni Ni1 1.0 0.6851704487199998 0.68517044872 0.5674889023 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "028fda6f-12d9-49e4-b694-83e7547607e5", "mp_id": "mp-756828", "action_prompt": "Insert a P atom in the line between atoms at indices 0 and 17, and the inserted atom must be 0.83 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum \"Mn6 O5 F7\"\n_cell_length_a 4.730811\n_cell_length_b 5.72699204\n_cell_length_c 7.87890331\n_cell_angle_alpha 86.53429477\n_cell_angle_beta 88.82132843999999\n_cell_angle_gamma 88.81586131\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5130420000000002 0.510306 0.011224000000000005 1.0000\n Mn Mn2 1.0 0.550757 0.8270029999999999 0.6592610000000003 1.0000\n Mn Mn3 1.0 0.48811900000000014 0.16859600000000002 0.334007 1.0000\n Mn Mn4 1.0 0.9719450000000001 0.33262799999999987 0.6826510000000003 1.0000\n Mn Mn5 1.0 0.9868590000000002 0.663463 0.321572 1.0000\n Mn Mn6 1.0 0.9879240000000002 0.986104 0.9894360000000003 1.0000\n O O1 1.0 0.809671 0.041611999999999996 0.774543 1.0000\n O O2 1.0 0.811031 0.706619 0.09624800000000004 1.0000\n O O3 1.0 0.692958 0.527519 0.7804840000000003 1.0000\n O O4 1.0 0.6909120000000003 0.87886 0.42656400000000017 1.0000\n O O5 1.0 0.311805 0.463623 0.23461300000000007 1.0000\n F F1 1.0 0.793462 0.3628819999999999 0.43723700000000015 1.0000\n F F2 1.0 0.7076300000000002 0.200107 0.10881200000000005 1.0000\n F F3 1.0 0.285823 0.139571 0.5715230000000003 1.0000\n F F4 1.0 0.313227 0.8051099999999998 0.8799210000000003 1.0000\n F F5 1.0 0.17437699999999998 0.624505 0.5636170000000004 1.0000\n F F6 1.0 0.200711 0.9714809999999999 0.212024 1.0000\n F F7 1.0 0.20974899999999996 0.290008 0.916262 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O5F7P\n_chemical_formula_sum \"Mn6 O5 F7 P1\"\n_cell_length_a 4.730811\n_cell_length_b 5.72699204\n_cell_length_c 7.87890331\n_cell_angle_alpha 86.53429477\n_cell_angle_beta 88.82132843999999\n_cell_angle_gamma 88.81586131\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5130420000000002 0.510306 0.011224000000000005 1.0000\n Mn Mn2 1.0 0.550757 0.8270029999999999 0.6592610000000003 1.0000\n Mn Mn3 1.0 0.48811900000000014 0.16859600000000002 0.334007 1.0000\n Mn Mn4 1.0 0.9719450000000001 0.33262799999999987 0.6826510000000003 1.0000\n Mn Mn5 1.0 0.9868590000000002 0.663463 0.321572 1.0000\n Mn Mn6 1.0 0.9879240000000002 0.986104 0.9894360000000003 1.0000\n O O1 1.0 0.809671 0.041611999999999996 0.774543 1.0000\n O O2 1.0 0.811031 0.706619 0.09624800000000004 1.0000\n O O3 1.0 0.692958 0.527519 0.7804840000000003 1.0000\n O O4 1.0 0.6909120000000003 0.87886 0.42656400000000017 1.0000\n O O5 1.0 0.311805 0.463623 0.23461300000000007 1.0000\n F F1 1.0 0.793462 0.3628819999999999 0.43723700000000015 1.0000\n F F2 1.0 0.7076300000000002 0.200107 0.10881200000000005 1.0000\n F F3 1.0 0.285823 0.139571 0.5715230000000003 1.0000\n F F4 1.0 0.313227 0.8051099999999998 0.8799210000000003 1.0000\n F F5 1.0 0.17437699999999998 0.624505 0.5636170000000004 1.0000\n F F6 1.0 0.200711 0.9714809999999999 0.212024 1.0000\n F F7 1.0 0.20974899999999996 0.290008 0.916262 1.0000\n P P1 1.0 0.47846659800000024 0.485192028 0.11439833200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e372d910-d120-499b-a4f9-59c1b62c2dbf", "mp_id": "mp-23792", "action_prompt": "Insert a Mn atom in the line between atoms at indices 1 and 20, and the inserted atom must be 4.25 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ca4Si6H2O18Mn\n_chemical_formula_sum \"Na2 Ca4 Si6 H2 O18 Mn1\"\n_cell_length_a 7.090316\n_cell_length_b 7.11624034\n_cell_length_c 8.08561858\n_cell_angle_alpha 95.22026963\n_cell_angle_beta 102.41097799\n_cell_angle_gamma 90.44883052999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7454950000000004 0.659792 0.44871 1.0000\n Na Na2 1.0 0.254505 0.340208 0.55129 1.0000\n Ca Ca1 1.0 0.594477 0.14214299999999996 0.8538299999999996 1.0000\n Ca Ca2 1.0 0.405523 0.857857 0.1461699999999999 1.0000\n Ca Ca3 1.0 0.9164170000000004 0.8570980000000001 0.153844 1.0000\n Ca Ca4 1.0 0.08358299999999994 0.14290199999999997 0.8461559999999997 1.0000\n Si Si1 1.0 0.734564 0.144212 0.449466 1.0000\n Si Si2 1.0 0.048730999999999906 0.655667 0.7862829999999996 1.0000\n Si Si3 1.0 0.5999649999999999 0.664072 0.7821199999999997 1.0000\n Si Si4 1.0 0.400035 0.335928 0.21788 1.0000\n Si Si5 1.0 0.265436 0.855788 0.550534 1.0000\n Si Si6 1.0 0.9512690000000003 0.344333 0.21371699999999996 1.0000\n H H1 1.0 0.6381870000000003 0.530794 0.16635699999999992 1.0000\n H H2 1.0 0.361813 0.469206 0.8336429999999997 1.0000\n O O1 1.0 0.090741 0.72792 0.605435 1.0000\n O O2 1.0 0.9092590000000004 0.27208 0.394565 1.0000\n O O3 1.0 0.4670730000000001 0.7291409999999998 0.6016879999999997 1.0000\n O O4 1.0 0.532927 0.270859 0.39831199999999983 1.0000\n O O5 1.0 0.810643 0.6152460000000001 0.737121 1.0000\n O O6 1.0 0.189357 0.384754 0.262879 1.0000\n O O7 1.0 0.10499499999999995 0.8229959999999998 0.9410509999999996 1.0000\n O O8 1.0 0.895005 0.17700399999999997 0.05894899999999998 1.0000\n O O9 1.0 0.6135139999999999 0.826788 0.9376709999999998 1.0000\n O O10 1.0 0.386486 0.173212 0.06232899999999998 1.0000\n O O11 1.0 0.156493 0.4585379999999999 0.8193959999999997 1.0000\n O O12 1.0 0.843507 0.541462 0.180604 1.0000\n O O13 1.0 0.21331500000000003 0.871589 0.347959 1.0000\n O O14 1.0 0.7866850000000003 0.128411 0.652041 1.0000\n O O15 1.0 0.7034130000000001 0.944962 0.3298039999999998 1.0000\n O O16 1.0 0.29658699999999993 0.055037999999999955 0.6701959999999997 1.0000\n O O17 1.0 0.4942900000000002 0.5397219999999998 0.18650699999999995 1.0000\n O O18 1.0 0.50571 0.46027800000000013 0.8134929999999997 1.0000\n Mn Mn1 1.0 0.12024501999999994 0.7737516239999999 0.9012953779999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9406d558-2831-4aed-8d41-435eb97af37d", "mp_id": "mp-757379", "action_prompt": "Insert a Ac atom in the line between atoms at indices 43 and 19, and the inserted atom must be 11.78 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural La9Mn9O30\n_chemical_formula_sum \"La9 Mn9 O30\"\n_cell_length_a 5.45732526\n_cell_length_b 5.45531387\n_cell_length_c 22.8585127\n_cell_angle_alpha 96.96690671\n_cell_angle_beta 89.49606072000002\n_cell_angle_gamma 61.132153529999975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74772 0.49863399999999997 0.748384 1.0000\n La La2 1.0 0.9530950000000002 0.096681 0.142882 1.0000\n La La3 1.0 0.547479 0.904271 0.35942 1.0000\n La La4 1.0 0.651762 0.699146 0.043717 1.0000\n La La5 1.0 0.346046 0.301635 0.958139 1.0000\n La La6 1.0 0.043643000000000036 0.906192 0.859535 1.0000\n La La7 1.0 0.4454800000000003 0.10036299999999984 0.644932 1.0000\n La La8 1.0 0.15689000000000003 0.692423 0.539728 1.0000\n La La9 1.0 0.24728800000000004 0.508609 0.25335 1.0000\n Mn Mn1 1.0 0.694104 0.603683 0.899466 1.0000\n Mn Mn2 1.0 0.8038080000000001 0.393405 0.596279 1.0000\n Mn Mn3 1.0 0.9020050000000001 0.19930000000000003 0.302446 1.0000\n Mn Mn4 1.0 0.600095 0.801444 0.20087 1.0000\n Mn Mn5 1.0 0.3978340000000001 0.20262800000000006 0.8000910000000001 1.0000\n Mn Mn6 1.0 0.49937600000000004 0.0015000000000000458 0.49728800000000006 1.0000\n Mn Mn7 1.0 0.09668299999999998 0.8017800000000002 0.699974 1.0000\n Mn Mn8 1.0 0.19519800000000004 0.604438 0.401769 1.0000\n Mn Mn9 1.0 0.3058730000000002 0.39629600000000004 0.10128 1.0000\n O O1 1.0 0.8771120000000001 0.789827 0.457769 1.0000\n O O2 1.0 0.8115060000000001 0.943858 0.247373 1.0000\n O O3 1.0 0.785418 0.8480330000000001 0.9445960000000001 1.0000\n O O4 1.0 0.005391000000000007 0.458076 0.343243 1.0000\n O O5 1.0 0.9002970000000002 0.621785 0.13794 1.0000\n O O6 1.0 0.81668 0.355217 0.954804 1.0000\n O O7 1.0 0.576243 0.8459860000000002 0.8353990000000001 1.0000\n O O8 1.0 0.96537 0.057446000000000004 0.637506 1.0000\n O O9 1.0 0.6346450000000001 0.740554 0.560958 1.0000\n O O10 1.0 0.7719470000000006 0.455627 0.23540700000000003 1.0000\n O O11 1.0 0.6174 0.334795 0.846274 1.0000\n O O12 1.0 0.47676199999999996 0.593599 0.662017 1.0000\n O O13 1.0 0.3981109999999999 0.7513770000000002 0.44979600000000003 1.0000\n O O14 1.0 0.2974019999999999 0.9850030000000001 0.263371 1.0000\n O O15 1.0 0.659528 0.20714799999999997 0.063338 1.0000\n O O16 1.0 0.34015 0.793215 0.937379 1.0000\n O O17 1.0 0.7054810000000001 0.01893600000000009 0.7372160000000001 1.0000\n O O18 1.0 0.5834520000000001 0.25090199999999996 0.555546 1.0000\n O O19 1.0 0.524156 0.402823 0.337986 1.0000\n O O20 1.0 0.38443 0.668264 0.153586 1.0000\n O O21 1.0 0.22518299999999994 0.5483590000000002 0.764316 1.0000\n O O22 1.0 0.36779 0.26474 0.442341 1.0000\n O O23 1.0 0.4228330000000001 0.152981 0.164772 1.0000\n O O24 1.0 0.047764000000000084 0.9129830000000001 0.35386500000000004 1.0000\n O O25 1.0 0.18338300000000002 0.644722 0.045834 1.0000\n O O26 1.0 0.09791099999999997 0.38136500000000007 0.8628590000000002 1.0000\n O O27 1.0 0.9953829999999999 0.5441950000000001 0.65272 1.0000\n O O28 1.0 0.21346200000000004 0.154297 0.055646 1.0000\n O O29 1.0 0.18813699999999986 0.06512300000000013 0.7505630000000001 1.0000\n O O30 1.0 0.14214699999999997 0.19618300000000002 0.546026 1.0000\n", "output": "data_image0\n_chemical_formula_structural La9Mn9O30Ac\n_chemical_formula_sum \"La9 Mn9 O30 Ac1\"\n_cell_length_a 5.45732526\n_cell_length_b 5.45531387\n_cell_length_c 22.8585127\n_cell_angle_alpha 96.96690671\n_cell_angle_beta 89.49606072000002\n_cell_angle_gamma 61.132153529999975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.74772 0.49863399999999997 0.748384 1.0000\n La La2 1.0 0.9530950000000002 0.096681 0.142882 1.0000\n La La3 1.0 0.547479 0.904271 0.35942 1.0000\n La La4 1.0 0.651762 0.699146 0.043717 1.0000\n La La5 1.0 0.346046 0.301635 0.958139 1.0000\n La La6 1.0 0.043643000000000036 0.906192 0.859535 1.0000\n La La7 1.0 0.4454800000000003 0.10036299999999984 0.644932 1.0000\n La La8 1.0 0.15689000000000003 0.692423 0.539728 1.0000\n La La9 1.0 0.24728800000000004 0.508609 0.25335 1.0000\n Mn Mn1 1.0 0.694104 0.603683 0.899466 1.0000\n Mn Mn2 1.0 0.8038080000000001 0.393405 0.596279 1.0000\n Mn Mn3 1.0 0.9020050000000001 0.19930000000000003 0.302446 1.0000\n Mn Mn4 1.0 0.600095 0.801444 0.20087 1.0000\n Mn Mn5 1.0 0.3978340000000001 0.20262800000000006 0.8000910000000001 1.0000\n Mn Mn6 1.0 0.49937600000000004 0.0015000000000000458 0.49728800000000006 1.0000\n Mn Mn7 1.0 0.09668299999999998 0.8017800000000002 0.699974 1.0000\n Mn Mn8 1.0 0.19519800000000004 0.604438 0.401769 1.0000\n Mn Mn9 1.0 0.3058730000000002 0.39629600000000004 0.10128 1.0000\n O O1 1.0 0.8771120000000001 0.789827 0.457769 1.0000\n O O2 1.0 0.8115060000000001 0.943858 0.247373 1.0000\n O O3 1.0 0.785418 0.8480330000000001 0.9445960000000001 1.0000\n O O4 1.0 0.005391000000000007 0.458076 0.343243 1.0000\n O O5 1.0 0.9002970000000002 0.621785 0.13794 1.0000\n O O6 1.0 0.81668 0.355217 0.954804 1.0000\n O O7 1.0 0.576243 0.8459860000000002 0.8353990000000001 1.0000\n O O8 1.0 0.96537 0.057446000000000004 0.637506 1.0000\n O O9 1.0 0.6346450000000001 0.740554 0.560958 1.0000\n O O10 1.0 0.7719470000000006 0.455627 0.23540700000000003 1.0000\n O O11 1.0 0.6174 0.334795 0.846274 1.0000\n O O12 1.0 0.47676199999999996 0.593599 0.662017 1.0000\n O O13 1.0 0.3981109999999999 0.7513770000000002 0.44979600000000003 1.0000\n O O14 1.0 0.2974019999999999 0.9850030000000001 0.263371 1.0000\n O O15 1.0 0.659528 0.20714799999999997 0.063338 1.0000\n O O16 1.0 0.34015 0.793215 0.937379 1.0000\n O O17 1.0 0.7054810000000001 0.01893600000000009 0.7372160000000001 1.0000\n O O18 1.0 0.5834520000000001 0.25090199999999996 0.555546 1.0000\n O O19 1.0 0.524156 0.402823 0.337986 1.0000\n O O20 1.0 0.38443 0.668264 0.153586 1.0000\n O O21 1.0 0.22518299999999994 0.5483590000000002 0.764316 1.0000\n O O22 1.0 0.36779 0.26474 0.442341 1.0000\n O O23 1.0 0.4228330000000001 0.152981 0.164772 1.0000\n O O24 1.0 0.047764000000000084 0.9129830000000001 0.35386500000000004 1.0000\n O O25 1.0 0.18338300000000002 0.644722 0.045834 1.0000\n O O26 1.0 0.09791099999999997 0.38136500000000007 0.8628590000000002 1.0000\n O O27 1.0 0.9953829999999999 0.5441950000000001 0.65272 1.0000\n O O28 1.0 0.21346200000000004 0.154297 0.055646 1.0000\n O O29 1.0 0.18813699999999986 0.06512300000000013 0.7505630000000001 1.0000\n O O30 1.0 0.14214699999999997 0.19618300000000002 0.546026 1.0000\n Ac Ac1 1.0 0.636675225 0.806047215 0.39816707 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a624e77e-3346-4c3e-8f63-47547deb5a6d", "mp_id": "mp-1290409", "action_prompt": "Insert a Ra atom in the line between atoms at indices 8 and 18, and the inserted atom must be 3.16 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16\"\n_cell_length_a 6.09914414\n_cell_length_b 6.09721732\n_cell_length_c 10.77720194\n_cell_angle_alpha 90.38703345\n_cell_angle_beta 72.8532928\n_cell_angle_gamma 62.07008206999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.50027 0.7497460000000001 0.249975 1.0000\n Li Li2 1.0 0.4999830000000001 0.250134 0.750028 1.0000\n Li Li3 1.0 0.527341 0.969112 0.9848169999999999 1.0000\n Li Li4 1.0 0.4725559999999999 0.531079 0.515206 1.0000\n Li Li5 1.0 0.9999790000000002 0.750082 0.750042 1.0000\n Li Li6 1.0 0.999672 0.250061 0.250045 1.0000\n Li Li7 1.0 0.016343999999999997 0.487212 0.014998 1.0000\n Li Li8 1.0 0.9834819999999997 0.012984000000000011 0.484967 1.0000\n Mn Mn1 1.0 0.501565 0.49844800000000006 0.001111 1.0000\n Mn Mn2 1.0 0.49858200000000014 0.001487999999999989 0.498831 1.0000\n Mn Mn3 1.0 0.50007 0.7500179999999999 0.750052 1.0000\n Mn Mn4 1.0 0.00041699999999991673 0.7498930000000001 0.250014 1.0000\n Mn Mn5 1.0 0.00022499999999997587 0.24982600000000002 0.749893 1.0000\n Mn Mn6 1.0 0.499388 0.24977700000000003 0.24992200000000003 1.0000\n Sb Sb1 1.0 0.0011919999999999975 0.499306 0.500143 1.0000\n Sb Sb2 1.0 0.998677 0.0008559999999999884 0.999949 1.0000\n O O1 1.0 0.28048699999999993 0.866593 0.642044 1.0000\n O O2 1.0 0.22479999999999997 0.4208 0.142133 1.0000\n O O3 1.0 0.7752999999999998 0.078939 0.357701 1.0000\n O O4 1.0 0.7197010000000007 0.6333649999999998 0.8579299999999999 1.0000\n O O5 1.0 0.23472599999999985 0.656521 0.879845 1.0000\n O O6 1.0 0.22544600000000004 0.151043 0.386784 1.0000\n O O7 1.0 0.7643720000000003 0.8750499999999999 0.11377800000000002 1.0000\n O O8 1.0 0.76139 0.378904 0.613567 1.0000\n O O9 1.0 0.765501 0.11158199999999995 0.886398 1.0000\n O O10 1.0 0.7792010000000001 0.613031 0.37907 1.0000\n O O11 1.0 0.774298 0.348985 0.113394 1.0000\n O O12 1.0 0.7652799999999998 0.843657 0.620171 1.0000\n O O13 1.0 0.23849499999999998 0.12130200000000001 0.886507 1.0000\n O O14 1.0 0.23571199999999995 0.624824 0.386185 1.0000\n O O15 1.0 0.22095000000000017 0.8868709999999999 0.12091499999999998 1.0000\n O O16 1.0 0.23458899999999985 0.38850900000000005 0.613584 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn6Sb2O16Ra\n_chemical_formula_sum \"Li8 Mn6 Sb2 O16 Ra1\"\n_cell_length_a 6.09914414\n_cell_length_b 6.09721732\n_cell_length_c 10.77720194\n_cell_angle_alpha 90.38703345\n_cell_angle_beta 72.8532928\n_cell_angle_gamma 62.07008206999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.50027 0.7497460000000001 0.249975 1.0000\n Li Li2 1.0 0.4999830000000001 0.250134 0.750028 1.0000\n Li Li3 1.0 0.527341 0.969112 0.9848169999999999 1.0000\n Li Li4 1.0 0.4725559999999999 0.531079 0.515206 1.0000\n Li Li5 1.0 0.9999790000000002 0.750082 0.750042 1.0000\n Li Li6 1.0 0.999672 0.250061 0.250045 1.0000\n Li Li7 1.0 0.016343999999999997 0.487212 0.014998 1.0000\n Li Li8 1.0 0.9834819999999997 0.012984000000000011 0.484967 1.0000\n Mn Mn1 1.0 0.501565 0.49844800000000006 0.001111 1.0000\n Mn Mn2 1.0 0.49858200000000014 0.001487999999999989 0.498831 1.0000\n Mn Mn3 1.0 0.50007 0.7500179999999999 0.750052 1.0000\n Mn Mn4 1.0 0.00041699999999991673 0.7498930000000001 0.250014 1.0000\n Mn Mn5 1.0 0.00022499999999997587 0.24982600000000002 0.749893 1.0000\n Mn Mn6 1.0 0.499388 0.24977700000000003 0.24992200000000003 1.0000\n Sb Sb1 1.0 0.0011919999999999975 0.499306 0.500143 1.0000\n Sb Sb2 1.0 0.998677 0.0008559999999999884 0.999949 1.0000\n O O1 1.0 0.28048699999999993 0.866593 0.642044 1.0000\n O O2 1.0 0.22479999999999997 0.4208 0.142133 1.0000\n O O3 1.0 0.7752999999999998 0.078939 0.357701 1.0000\n O O4 1.0 0.7197010000000007 0.6333649999999998 0.8579299999999999 1.0000\n O O5 1.0 0.23472599999999985 0.656521 0.879845 1.0000\n O O6 1.0 0.22544600000000004 0.151043 0.386784 1.0000\n O O7 1.0 0.7643720000000003 0.8750499999999999 0.11377800000000002 1.0000\n O O8 1.0 0.76139 0.378904 0.613567 1.0000\n O O9 1.0 0.765501 0.11158199999999995 0.886398 1.0000\n O O10 1.0 0.7792010000000001 0.613031 0.37907 1.0000\n O O11 1.0 0.774298 0.348985 0.113394 1.0000\n O O12 1.0 0.7652799999999998 0.843657 0.620171 1.0000\n O O13 1.0 0.23849499999999998 0.12130200000000001 0.886507 1.0000\n O O14 1.0 0.23571199999999995 0.624824 0.386185 1.0000\n O O15 1.0 0.22095000000000017 0.8868709999999999 0.12091499999999998 1.0000\n O O16 1.0 0.23458899999999985 0.38850900000000005 0.613584 1.0000\n Ra Ra1 1.0 0.6778503399999999 0.228284204 0.23075496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6703d6ee-9857-4397-91b4-9ec6d888ad46", "mp_id": "mp-770417", "action_prompt": "Insert a H atom in the line between atoms at indices 23 and 15, and the inserted atom must be 2.30 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2VNi3P6O24H\n_chemical_formula_sum \"Li4 Mn2 V1 Ni3 P6 O24 H1\"\n_cell_length_a 8.47454817\n_cell_length_b 8.82226272\n_cell_length_c 8.80750627\n_cell_angle_alpha 60.09155733000001\n_cell_angle_beta 59.35909993\n_cell_angle_gamma 59.47725672000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.2519320000000002 0.848495 0.6476659999999996 1.0000\n Li Li2 1.0 0.7857230000000001 0.14876800000000004 0.3535329999999999 1.0000\n Li Li3 1.0 0.7872640000000005 0.711124 0.14678399999999991 1.0000\n Li Li4 1.0 0.7878470000000001 0.354728 0.710324 1.0000\n Mn Mn1 1.0 0.01656499999999997 0.997559 0.002175 1.0000\n Mn Mn2 1.0 0.493348 0.495323 0.4997889999999998 1.0000\n V V1 1.0 0.5521060000000003 0.15238200000000002 0.1481049999999999 1.0000\n Ni Ni1 1.0 0.0646640000000003 0.643353 0.6478409999999997 1.0000\n Ni Ni2 1.0 0.4383330000000001 0.8515859999999998 0.853738 1.0000\n Ni Ni3 1.0 0.9417730000000001 0.353224 0.350223 1.0000\n P P1 1.0 0.24163200000000004 0.254492 0.549852 1.0000\n P P2 1.0 0.243072 0.954784 0.25150699999999987 1.0000\n P P3 1.0 0.24274900000000005 0.5514360000000001 0.9538679999999997 1.0000\n P P4 1.0 0.7459150000000001 0.45607800000000004 0.04305999999999998 1.0000\n P P5 1.0 0.7571020000000002 0.04197200000000007 0.7527349999999999 1.0000\n P P6 1.0 0.736527 0.755981 0.456936 1.0000\n O O1 1.0 0.05271000000000002 0.107225 0.312674 1.0000\n O O2 1.0 0.05300199999999982 0.5243150000000003 0.105351 1.0000\n O O3 1.0 0.050708999999999955 0.322572 0.52064 1.0000\n O O4 1.0 0.23151900000000009 0.08551400000000003 0.7311229999999999 1.0000\n O O5 1.0 0.42324000000000006 0.19013100000000005 0.3820529999999998 1.0000\n O O6 1.0 0.27482899999999993 0.405716 0.557356 1.0000\n O O7 1.0 0.23684699999999997 0.9281640000000001 0.096012 1.0000\n O O8 1.0 0.2782890000000001 0.773185 0.41651999999999983 1.0000\n O O9 1.0 0.562384 0.606252 0.009994999999999997 1.0000\n O O10 1.0 0.278036 0.5618280000000004 0.7583999999999996 1.0000\n O O11 1.0 0.756535 0.253002 0.079149 1.0000\n O O12 1.0 0.584715 0.992964 0.811237 1.0000\n O O13 1.0 0.424532 0.011952999999999998 0.180478 1.0000\n O O14 1.0 0.22866400000000014 0.744834 0.9275699999999999 1.0000\n O O15 1.0 0.730502 0.431711 0.24037799999999998 1.0000\n O O16 1.0 0.42478899999999986 0.38743400000000017 0.0034499999999999986 1.0000\n O O17 1.0 0.735307 0.23762300000000008 0.5940809999999997 1.0000\n O O18 1.0 0.7575160000000002 0.08223700000000007 0.9115289999999997 1.0000\n O O19 1.0 0.7317379999999998 0.596456 0.426951 1.0000\n O O20 1.0 0.5409420000000001 0.8142030000000001 0.604873 1.0000\n O O21 1.0 0.7533319999999999 0.9145950000000002 0.255613 1.0000\n O O22 1.0 0.9133450000000001 0.710802 0.493903 1.0000\n O O23 1.0 0.9343440000000001 0.47697700000000026 0.8875519999999999 1.0000\n O O24 1.0 0.9556220000000001 0.892021 0.7019759999999998 1.0000\n H H1 1.0 0.542234088 0.7632754960000001 0.4397996159999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ea47067-d8fb-4308-80af-1627ee417a05", "mp_id": "mp-1074681", "action_prompt": "Insert a No atom in the line between atoms at indices 6 and 8, and the inserted atom must be 3.25 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si4\n_chemical_formula_sum \"Mg8 Si4\"\n_cell_length_a 5.93236\n_cell_length_b 5.96547598\n_cell_length_c 8.00932459\n_cell_angle_alpha 72.49366508999998\n_cell_angle_beta 69.2499841\n_cell_angle_gamma 60.56001291999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46100399999999997 0.8322630000000001 0.641285 1.0000\n Mg Mg2 1.0 0.241406 0.11700100000000005 0.31340799999999985 1.0000\n Mg Mg3 1.0 0.7520330000000002 0.08442500000000003 0.3366059999999999 1.0000\n Mg Mg4 1.0 0.06281900000000006 0.7902840000000002 0.9930729999999997 1.0000\n Mg Mg5 1.0 0.26361400000000007 0.586302 0.345043 1.0000\n Mg Mg6 1.0 0.944593 0.3349200000000001 0.6717529999999999 1.0000\n Mg Mg7 1.0 0.42706200000000005 0.32952899999999996 0.707457 1.0000\n Mg Mg8 1.0 0.562564 0.833211 0.991517 1.0000\n Si Si1 1.0 0.0064750000000000025 0.299899 0.02157599999999999 1.0000\n Si Si2 1.0 0.9668710000000006 0.841478 0.6472979999999997 1.0000\n Si Si3 1.0 0.750145 0.602843 0.324732 1.0000\n Si Si4 1.0 0.5618840000000002 0.347955 0.006143999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si4No\n_chemical_formula_sum \"Mg8 Si4 No1\"\n_cell_length_a 5.93236\n_cell_length_b 5.96547598\n_cell_length_c 8.00932459\n_cell_angle_alpha 72.49366508999998\n_cell_angle_beta 69.2499841\n_cell_angle_gamma 60.56001291999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46100399999999997 0.8322630000000001 0.641285 1.0000\n Mg Mg2 1.0 0.241406 0.11700100000000005 0.31340799999999985 1.0000\n Mg Mg3 1.0 0.7520330000000002 0.08442500000000003 0.3366059999999999 1.0000\n Mg Mg4 1.0 0.06281900000000006 0.7902840000000002 0.9930729999999997 1.0000\n Mg Mg5 1.0 0.26361400000000007 0.586302 0.345043 1.0000\n Mg Mg6 1.0 0.944593 0.3349200000000001 0.6717529999999999 1.0000\n Mg Mg7 1.0 0.42706200000000005 0.32952899999999996 0.707457 1.0000\n Mg Mg8 1.0 0.562564 0.833211 0.991517 1.0000\n Si Si1 1.0 0.0064750000000000025 0.299899 0.02157599999999999 1.0000\n Si Si2 1.0 0.9668710000000006 0.841478 0.6472979999999997 1.0000\n Si Si3 1.0 0.750145 0.602843 0.324732 1.0000\n Si Si4 1.0 0.5618840000000002 0.347955 0.006143999999999998 1.0000\n No No1 1.0 0.2281243490000001 0.31551400999999996 0.38303528700000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90e4caf3-4e56-49ba-84e6-55696e377a27", "mp_id": "mp-1175691", "action_prompt": "Insert a Ru atom in the line between atoms at indices 6 and 9, and the inserted atom must be 4.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Ru\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Ru1\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n Ru Ru1 1.0 0.27876574000000004 0.6459963300000001 0.16491621999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db8ee439-b63e-4e49-93f4-d7921ba126e6", "mp_id": "mp-755078", "action_prompt": "Insert a Br atom in the line between atoms at indices 5 and 8, and the inserted atom must be 6.69 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ti6N2O11\n_chemical_formula_sum \"Sr2 Ti6 N2 O11\"\n_cell_length_a 7.80399505\n_cell_length_b 7.803995049999999\n_cell_length_c 9.33634307\n_cell_angle_alpha 80.96641373\n_cell_angle_beta 80.96641373\n_cell_angle_gamma 28.587452199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.539262 0.539262 0.22291100000000003 1.0000\n Sr Sr2 1.0 0.444165 0.444165 0.757618 1.0000\n Ti Ti1 1.0 0.11945899999999998 0.11945900000000001 0.9005919999999998 1.0000\n Ti Ti2 1.0 0.16292699999999985 0.162927 0.572616 1.0000\n Ti Ti3 1.0 0.228753 0.228753 0.23559499999999997 1.0000\n Ti Ti4 1.0 0.760157 0.760157 0.768455 1.0000\n Ti Ti5 1.0 0.8312130000000003 0.8312129999999996 0.433831 1.0000\n Ti Ti6 1.0 0.8745750000000002 0.8745749999999997 0.077479 1.0000\n N N1 1.0 0.22955100000000003 0.22955099999999998 0.751918 1.0000\n N N2 1.0 0.8374299999999999 0.83743 0.9020509999999999 1.0000\n O O1 1.0 0.05945299999999999 0.059453000000000006 0.70898 1.0000\n O O2 1.0 0.12479200000000003 0.12479199999999999 0.382529 1.0000\n O O3 1.0 0.159846 0.159846 0.09351 1.0000\n O O4 1.0 0.6310140000000001 0.6310139999999996 0.8963639999999999 1.0000\n O O5 1.0 0.6927019999999999 0.692702 0.565424 1.0000\n O O6 1.0 0.756493 0.756493 0.242338 1.0000\n O O7 1.0 0.295678 0.295678 0.427519 1.0000\n O O8 1.0 0.357801 0.357801 0.12170900000000001 1.0000\n O O9 1.0 0.8687849999999999 0.8687849999999997 0.61137 1.0000\n O O10 1.0 0.9328709999999998 0.9328709999999997 0.306006 1.0000\n O O11 1.0 0.9977980000000002 0.9977979999999996 0.009345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ti6N2O11Br\n_chemical_formula_sum \"Sr2 Ti6 N2 O11 Br1\"\n_cell_length_a 7.80399505\n_cell_length_b 7.803995049999999\n_cell_length_c 9.33634307\n_cell_angle_alpha 80.96641373\n_cell_angle_beta 80.96641373\n_cell_angle_gamma 28.587452199999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.539262 0.539262 0.22291100000000003 1.0000\n Sr Sr2 1.0 0.444165 0.444165 0.757618 1.0000\n Ti Ti1 1.0 0.11945899999999998 0.11945900000000001 0.9005919999999998 1.0000\n Ti Ti2 1.0 0.16292699999999985 0.162927 0.572616 1.0000\n Ti Ti3 1.0 0.228753 0.228753 0.23559499999999997 1.0000\n Ti Ti4 1.0 0.760157 0.760157 0.768455 1.0000\n Ti Ti5 1.0 0.8312130000000003 0.8312129999999996 0.433831 1.0000\n Ti Ti6 1.0 0.8745750000000002 0.8745749999999997 0.077479 1.0000\n N N1 1.0 0.22955100000000003 0.22955099999999998 0.751918 1.0000\n N N2 1.0 0.8374299999999999 0.83743 0.9020509999999999 1.0000\n O O1 1.0 0.05945299999999999 0.059453000000000006 0.70898 1.0000\n O O2 1.0 0.12479200000000003 0.12479199999999999 0.382529 1.0000\n O O3 1.0 0.159846 0.159846 0.09351 1.0000\n O O4 1.0 0.6310140000000001 0.6310139999999996 0.8963639999999999 1.0000\n O O5 1.0 0.6927019999999999 0.692702 0.565424 1.0000\n O O6 1.0 0.756493 0.756493 0.242338 1.0000\n O O7 1.0 0.295678 0.295678 0.427519 1.0000\n O O8 1.0 0.357801 0.357801 0.12170900000000001 1.0000\n O O9 1.0 0.8687849999999999 0.8687849999999997 0.61137 1.0000\n O O10 1.0 0.9328709999999998 0.9328709999999997 0.306006 1.0000\n O O11 1.0 0.9977980000000002 0.9977979999999996 0.009345 1.0000\n Br Br1 1.0 0.3192234140000001 0.3192234139999999 0.754712753 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c05e7be9-9638-465e-96d4-a14d67f5fba0", "mp_id": "mp-1214285", "action_prompt": "Insert a Fe atom in the line between atoms at indices 39 and 34, and the inserted atom must be 5.08 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32\n_chemical_formula_sum \"Be8 Si8 Ag16 O32\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8Si8Ag16O32Fe\n_chemical_formula_sum \"Be8 Si8 Ag16 O32 Fe1\"\n_cell_length_a 5.043717\n_cell_length_b 10.149675\n_cell_length_c 14.40424\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.025193 0.015777999999999997 0.4953010000000001 1.0000\n Be Be2 1.0 0.974807 0.9842219999999998 0.9953010000000003 1.0000\n Be Be3 1.0 0.974807 0.515778 0.4953010000000001 1.0000\n Be Be4 1.0 0.025193 0.48422199999999993 0.9953010000000003 1.0000\n Be Be5 1.0 0.501734 0.235887 0.748706 1.0000\n Be Be6 1.0 0.498266 0.764113 0.2487060000000001 1.0000\n Be Be7 1.0 0.498266 0.7358869999999998 0.748706 1.0000\n Be Be8 1.0 0.501734 0.26411299999999993 0.2487060000000001 1.0000\n Si Si1 1.0 0.525847 0.4844229999999999 0.8745480000000002 1.0000\n Si Si2 1.0 0.47415300000000005 0.515577 0.374548 1.0000\n Si Si3 1.0 0.47415300000000005 0.984423 0.8745480000000002 1.0000\n Si Si4 1.0 0.525847 0.015576999999999999 0.374548 1.0000\n Si Si5 1.0 0.002682 0.266545 0.6201780000000003 1.0000\n Si Si6 1.0 0.9973180000000001 0.733455 0.120178 1.0000\n Si Si7 1.0 0.9973180000000001 0.7665449999999999 0.6201780000000003 1.0000\n Si Si8 1.0 0.002682 0.23345499999999997 0.120178 1.0000\n Ag Ag1 1.0 0.019906 0.236167 0.8723440000000003 1.0000\n Ag Ag2 1.0 0.980094 0.763833 0.3723440000000002 1.0000\n Ag Ag3 1.0 0.980094 0.7361669999999999 0.8723440000000003 1.0000\n Ag Ag4 1.0 0.019906 0.263833 0.3723440000000002 1.0000\n Ag Ag5 1.0 0.018867 0.496332 0.7471180000000003 1.0000\n Ag Ag6 1.0 0.981133 0.5036679999999999 0.2471180000000001 1.0000\n Ag Ag7 1.0 0.981133 0.9963319999999999 0.7471180000000003 1.0000\n Ag Ag8 1.0 0.018867 0.003668 0.2471180000000001 1.0000\n Ag Ag9 1.0 0.523777 0.2641029999999999 0.49722700000000014 1.0000\n Ag Ag10 1.0 0.47622300000000006 0.735897 0.997227 1.0000\n Ag Ag11 1.0 0.47622300000000006 0.7641029999999999 0.49722700000000014 1.0000\n Ag Ag12 1.0 0.523777 0.235897 0.997227 1.0000\n Ag Ag13 1.0 0.5103380000000001 0.013159 0.6221020000000003 1.0000\n Ag Ag14 1.0 0.489662 0.986841 0.12210200000000004 1.0000\n Ag Ag15 1.0 0.489662 0.5131589999999999 0.6221020000000003 1.0000\n Ag Ag16 1.0 0.5103380000000001 0.48684099999999997 0.12210200000000004 1.0000\n O O1 1.0 0.580895 0.3333989999999999 0.8359840000000003 1.0000\n O O2 1.0 0.419105 0.666601 0.33598400000000017 1.0000\n O O3 1.0 0.419105 0.8333989999999998 0.8359840000000003 1.0000\n O O4 1.0 0.580895 0.166601 0.33598400000000017 1.0000\n O O5 1.0 0.264083 0.3001499999999999 0.6853200000000004 1.0000\n O O6 1.0 0.735917 0.6998499999999999 0.18532 1.0000\n O O7 1.0 0.735917 0.80015 0.6853200000000004 1.0000\n O O8 1.0 0.264083 0.19984999999999994 0.18532 1.0000\n O O9 1.0 0.10850600000000002 0.593935 0.074681 1.0000\n O O10 1.0 0.8914940000000001 0.40606499999999995 0.574681 1.0000\n O O11 1.0 0.8914940000000001 0.093935 0.074681 1.0000\n O O12 1.0 0.10850600000000002 0.9060649999999999 0.574681 1.0000\n O O13 1.0 0.21171200000000004 0.505079 0.9020970000000004 1.0000\n O O14 1.0 0.788288 0.494921 0.40209700000000015 1.0000\n O O15 1.0 0.788288 0.005079 0.9020970000000004 1.0000\n O O16 1.0 0.21171200000000004 0.9949209999999999 0.40209700000000015 1.0000\n O O17 1.0 0.23565500000000003 0.7006849999999999 0.683869 1.0000\n O O18 1.0 0.764345 0.29931499999999994 0.183869 1.0000\n O O19 1.0 0.764345 0.200685 0.683869 1.0000\n O O20 1.0 0.23565500000000003 0.7993149999999999 0.183869 1.0000\n O O21 1.0 0.287763 0.006488 0.967651 1.0000\n O O22 1.0 0.712237 0.9935119999999998 0.46765100000000015 1.0000\n O O23 1.0 0.712237 0.506488 0.967651 1.0000\n O O24 1.0 0.287763 0.4935119999999999 0.46765100000000015 1.0000\n O O25 1.0 0.084948 0.166484 0.5339710000000001 1.0000\n O O26 1.0 0.915052 0.833516 0.033971 1.0000\n O O27 1.0 0.915052 0.6664839999999999 0.5339710000000001 1.0000\n O O28 1.0 0.084948 0.333516 0.033971 1.0000\n O O29 1.0 0.393906 0.09370399999999997 0.7936030000000003 1.0000\n O O30 1.0 0.606094 0.906296 0.29360300000000006 1.0000\n O O31 1.0 0.606094 0.593704 0.7936030000000003 1.0000\n O O32 1.0 0.393906 0.40629599999999993 0.29360300000000006 1.0000\n Fe Fe1 1.0 0.33322281200000003 0.48241285399999995 0.4755161440000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a36e611-5d25-4bdb-983d-46861db6eb56", "mp_id": "mp-754319", "action_prompt": "Insert a Sb atom in the line between atoms at indices 12 and 9, and the inserted atom must be 1.64 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3NbNi4O8\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3NbNi4O8Sb\n_chemical_formula_sum \"Li3 Nb1 Ni4 O8 Sb1\"\n_cell_length_a 5.968496\n_cell_length_b 5.967901590000001\n_cell_length_c 5.975774150000001\n_cell_angle_alpha 88.89278859\n_cell_angle_beta 119.40810863\n_cell_angle_gamma 60.71838540000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500001 0.0 0.500001 1.0000\n Li Li2 1.0 0.0 0.4999999999999999 1.0000000000000002e-06 1.0000\n Li Li3 1.0 0.500001 0.0 0.0 1.0000\n Nb Nb1 1.0 0.500001 0.500001 1.0000000000000002e-06 1.0000\n Ni Ni1 1.0 0.999999 0.499999 0.499999 1.0000\n Ni Ni2 1.0 0.4999960000000001 0.499999 0.499998 1.0000\n Ni Ni3 1.0 0.0 2e-06 0.0 1.0000\n Ni Ni4 1.0 7.018137805152896e-17 1.0000000000079286e-06 0.499999 1.0000\n O O1 1.0 0.501263 0.260432 0.240823 1.0000\n O O2 1.0 0.49873799999999985 0.7395680000000001 0.7591769999999999 1.0000\n O O3 1.0 0.01663600000000006 0.7501099999999999 0.266539 1.0000\n O O4 1.0 0.9833630000000002 0.249889 0.733462 1.0000\n O O5 1.0 0.4999220000000001 0.258544 0.761391 1.0000\n O O6 1.0 0.019945 0.738521 0.761388 1.0000\n O O7 1.0 0.5000790000000003 0.7414559999999998 0.23861 1.0000\n O O8 1.0 0.9800560000000001 0.261479 0.23861299999999996 1.0000\n Sb Sb1 1.0 0.4992459359999999 0.533208704 0.7601268059999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9771176e-f04c-4f40-8fab-03ad421b2202", "mp_id": "mp-531566", "action_prompt": "Insert a Kr atom in the line between atoms at indices 25 and 29, and the inserted atom must be 1.79 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural La16Mn14O48\n_chemical_formula_sum \"La16 Mn14 O48\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La16Mn14O48Kr\n_chemical_formula_sum \"La16 Mn14 O48 Kr1\"\n_cell_length_a 7.887319\n_cell_length_b 9.468976570000002\n_cell_length_c 14.80010804\n_cell_angle_alpha 90.67454403\n_cell_angle_beta 105.17916384\n_cell_angle_gamma 113.26678589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.9440750000000001 0.29159300000000005 0.5566410000000002 1.0000\n La La2 1.0 0.181079 0.06453 0.3181 1.0000\n La La3 1.0 0.422829 0.302147 0.55779 1.0000\n La La4 1.0 0.577171 0.697853 0.44221000000000005 1.0000\n La La5 1.0 0.421851 0.800111 0.05946300000000002 1.0000\n La La6 1.0 0.6988330000000001 0.058441000000000035 0.31878100000000015 1.0000\n La La7 1.0 0.8166730000000001 0.433999 0.180425 1.0000\n La La8 1.0 0.055924999999999954 0.7084069999999999 0.443359 1.0000\n La La9 1.0 0.7018960000000001 0.561314 0.8177550000000001 1.0000\n La La10 1.0 0.943587 0.790991 0.05768 1.0000\n La La11 1.0 0.05641300000000003 0.20900900000000003 0.9423200000000002 1.0000\n La La12 1.0 0.29810400000000015 0.438686 0.18224500000000007 1.0000\n La La13 1.0 0.183327 0.566001 0.819575 1.0000\n La La14 1.0 0.30116700000000013 0.9415590000000001 0.6812190000000001 1.0000\n La La15 1.0 0.578149 0.199889 0.940537 1.0000\n La La16 1.0 0.818921 0.93547 0.6819000000000001 1.0000\n Mn Mn1 1.0 0.8709360000000003 0.6178910000000001 0.6252150000000001 1.0000\n Mn Mn2 1.0 0.1290640000000001 0.38210900000000003 0.374785 1.0000\n Mn Mn3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn4 1.0 0.253133 0.753084 0.252453 1.0000\n Mn Mn5 1.0 0.374361 0.12381999999999999 0.127124 1.0000\n Mn Mn6 1.0 0.624966 0.376597 0.37304 1.0000\n Mn Mn7 1.0 0.7487690000000002 0.749083 0.24744800000000003 1.0000\n Mn Mn8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn9 1.0 0.6256390000000001 0.8761800000000001 0.8728760000000002 1.0000\n Mn Mn10 1.0 0.872208 0.117862 0.125125 1.0000\n Mn Mn11 1.0 0.746867 0.24691599999999997 0.747547 1.0000\n Mn Mn12 1.0 0.12779199999999993 0.8821379999999999 0.874875 1.0000\n Mn Mn13 1.0 0.2512310000000001 0.250917 0.7525520000000003 1.0000\n Mn Mn14 1.0 0.375034 0.623403 0.62696 1.0000\n O O1 1.0 0.11146299999999999 0.215483 0.445493 1.0000\n O O2 1.0 0.277312 0.00047799999999999395 0.524116 1.0000\n O O3 1.0 0.11682100000000026 0.633579 0.6009640000000003 1.0000\n O O4 1.0 0.48571900000000034 0.825056 0.580285 1.0000\n O O5 1.0 0.323576 0.849872 0.383345 1.0000\n O O6 1.0 0.297484 0.526757 0.492424 1.0000\n O O7 1.0 0.367736 0.955748 0.2093500000000001 1.0000\n O O8 1.0 0.7025160000000001 0.47324299999999997 0.5075760000000001 1.0000\n O O9 1.0 0.510183 0.744918 0.277956 1.0000\n O O10 1.0 0.676424 0.150128 0.616655 1.0000\n O O11 1.0 0.36595600000000006 0.385355 0.34707600000000016 1.0000\n O O12 1.0 0.5142810000000001 0.17494400000000002 0.41971500000000006 1.0000\n O O13 1.0 0.73892 0.584185 0.330996 1.0000\n O O14 1.0 0.883179 0.366421 0.39903600000000006 1.0000\n O O15 1.0 0.578752 0.599441 0.13393700000000003 1.0000\n O O16 1.0 0.7226880000000001 0.9995220000000001 0.4758840000000001 1.0000\n O O17 1.0 0.5446810000000001 0.278799 0.240228 1.0000\n O O18 1.0 0.888537 0.784517 0.554507 1.0000\n O O19 1.0 0.619096 0.706374 0.951966 1.0000\n O O20 1.0 0.960698 0.222279 0.258345 1.0000\n O O21 1.0 0.739488 0.48710599999999993 0.022119 1.0000\n O O22 1.0 0.9009080000000004 0.892235 0.35581900000000005 1.0000\n O O23 1.0 0.617917 0.135769 0.10149100000000001 1.0000\n O O24 1.0 0.750837 0.915356 0.16663800000000004 1.0000\n O O25 1.0 0.9740329999999999 0.312356 0.082778 1.0000\n O O26 1.0 0.130447 0.11065 0.15177 1.0000\n O O27 1.0 0.825146 0.345442 0.871244 1.0000\n O O28 1.0 0.988926 0.755043 0.22290800000000005 1.0000\n O O29 1.0 0.7863930000000005 0.029119000000000093 0.9885490000000003 1.0000\n O O30 1.0 0.13608299999999984 0.544659 0.293291 1.0000\n O O31 1.0 0.8639170000000002 0.4553410000000001 0.7067090000000004 1.0000\n O O32 1.0 0.21360700000000007 0.970881 0.011451 1.0000\n O O33 1.0 0.01107400000000018 0.24495700000000006 0.7770920000000003 1.0000\n O O34 1.0 0.174854 0.654558 0.128756 1.0000\n O O35 1.0 0.8695530000000005 0.88935 0.8482300000000003 1.0000\n O O36 1.0 0.025966999999999962 0.687644 0.917222 1.0000\n O O37 1.0 0.2491630000000002 0.0846440000000001 0.8333620000000004 1.0000\n O O38 1.0 0.3820830000000002 0.864231 0.898509 1.0000\n O O39 1.0 0.09909200000000006 0.10776500000000001 0.644181 1.0000\n O O40 1.0 0.2605120000000002 0.512894 0.977881 1.0000\n O O41 1.0 0.039302000000000184 0.777721 0.7416550000000003 1.0000\n O O42 1.0 0.380904 0.293626 0.048034 1.0000\n O O43 1.0 0.45531900000000025 0.721201 0.7597720000000002 1.0000\n O O44 1.0 0.421248 0.400559 0.866063 1.0000\n O O45 1.0 0.26108 0.415815 0.6690040000000004 1.0000\n O O46 1.0 0.634044 0.614645 0.652924 1.0000\n O O47 1.0 0.48981700000000006 0.25508200000000003 0.7220440000000001 1.0000\n O O48 1.0 0.6322640000000002 0.04425200000000006 0.7906500000000003 1.0000\n Kr Kr1 1.0 0.7916658120000001 0.19975964200000002 0.20642227 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1dec7b63-8018-47bc-8383-b1152ef9e532", "mp_id": "mp-30215", "action_prompt": "Insert a Co atom in the line between atoms at indices 32 and 20, and the inserted atom must be 1.00 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr12Mo4O28\n_chemical_formula_sum \"Pr12 Mo4 O28\"\n_cell_length_a 7.62193605\n_cell_length_b 7.64154085\n_cell_length_c 11.00557648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76069596 0.21030045 0.49670894000000004 1.0000\n Pr Pr2 1.0 0.49770454 0.45142203 0.7791959000000002 1.0000\n Pr Pr3 1.0 0.00229546 0.54857797 0.2791959 1.0000\n Pr Pr4 1.0 0.99770454 0.04857797 0.2208041 1.0000\n Pr Pr5 1.0 0.50229546 0.95142203 0.7208041 1.0000\n Pr Pr6 1.0 0.23930404 0.71030045 0.0032910600000000006 1.0000\n Pr Pr7 1.0 0.26069596 0.28969955000000003 0.50329106 1.0000\n Pr Pr8 1.0 0.73930404 0.78969955 0.9967089400000001 1.0000\n Pr Pr9 1.0 2.639e-05 0.05593147 0.7731854 1.0000\n Pr Pr10 1.0 0.99997361 0.55593147 0.7268146000000001 1.0000\n Pr Pr11 1.0 0.50002639 0.4440685300000002 0.22681460000000006 1.0000\n Pr Pr12 1.0 0.49997361 0.94406853 0.2731854 1.0000\n Mo Mo1 1.0 0.75403032 0.25409051 0.00069363 1.0000\n Mo Mo2 1.0 0.24596968 0.7540905100000004 0.4993063700000001 1.0000\n Mo Mo3 1.0 0.25403032 0.24590949 0.9993063700000002 1.0000\n Mo Mo4 1.0 0.7459696799999997 0.74590949 0.50069363 1.0000\n O O1 1.0 0.50970582 0.23321272 0.6318000400000001 1.0000\n O O2 1.0 0.49029418 0.73321272 0.8681999600000001 1.0000\n O O3 1.0 0.00970582 0.26678728 0.36819996 1.0000\n O O4 1.0 0.9902941799999999 0.76678728 0.13180004 1.0000\n O O5 1.0 0.7147351 0.06281908 0.8767536200000001 1.0000\n O O6 1.0 0.2852649 0.56281908 0.6232463800000001 1.0000\n O O7 1.0 0.2147351 0.43718092 0.12324638 1.0000\n O O8 1.0 0.7852649 0.9371809200000002 0.37675362 1.0000\n O O9 1.0 0.49630754 0.81446833 0.49559445000000013 1.0000\n O O10 1.0 0.50369246 0.31446833 0.00440555 1.0000\n O O11 1.0 0.99630754 0.68553167 0.50440555 1.0000\n O O12 1.0 0.00369246 0.18553167 0.99559445 1.0000\n O O13 1.0 0.71433087 0.0482146 0.12075214000000001 1.0000\n O O14 1.0 0.28566913 0.5482146000000003 0.37924786 1.0000\n O O15 1.0 0.21433087 0.45178540000000017 0.8792478600000001 1.0000\n O O16 1.0 0.78566913 0.9517854 0.62075214 1.0000\n O O17 1.0 0.71261774 0.57242395 0.37643888000000003 1.0000\n O O18 1.0 0.28738226 0.07242395 0.12356112000000001 1.0000\n O O19 1.0 0.21261773999999994 0.9275760500000002 0.62356112 1.0000\n O O20 1.0 0.78738226 0.42757605 0.87643888 1.0000\n O O21 1.0 0.70508364 0.60513759 0.63933814 1.0000\n O O22 1.0 0.29491636 0.10513759000000004 0.8606618600000002 1.0000\n O O23 1.0 0.49935766 0.2172231400000001 0.3679907200000001 1.0000\n O O24 1.0 0.79491636 0.39486241 0.13933814 1.0000\n O O25 1.0 0.00064234 0.7827768600000002 0.86799072 1.0000\n O O26 1.0 0.9993576599999998 0.28277686 0.63200928 1.0000\n O O27 1.0 0.50064234 0.71722314 0.13200928 1.0000\n O O28 1.0 0.20508364 0.89486241 0.36066186000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr12Mo4O28Co\n_chemical_formula_sum \"Pr12 Mo4 O28 Co1\"\n_cell_length_a 7.62193605\n_cell_length_b 7.64154085\n_cell_length_c 11.00557648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.76069596 0.21030045 0.49670894000000004 1.0000\n Pr Pr2 1.0 0.49770454 0.45142203 0.7791959000000002 1.0000\n Pr Pr3 1.0 0.00229546 0.54857797 0.2791959 1.0000\n Pr Pr4 1.0 0.99770454 0.04857797 0.2208041 1.0000\n Pr Pr5 1.0 0.50229546 0.95142203 0.7208041 1.0000\n Pr Pr6 1.0 0.23930404 0.71030045 0.0032910600000000006 1.0000\n Pr Pr7 1.0 0.26069596 0.28969955000000003 0.50329106 1.0000\n Pr Pr8 1.0 0.73930404 0.78969955 0.9967089400000001 1.0000\n Pr Pr9 1.0 2.639e-05 0.05593147 0.7731854 1.0000\n Pr Pr10 1.0 0.99997361 0.55593147 0.7268146000000001 1.0000\n Pr Pr11 1.0 0.50002639 0.4440685300000002 0.22681460000000006 1.0000\n Pr Pr12 1.0 0.49997361 0.94406853 0.2731854 1.0000\n Mo Mo1 1.0 0.75403032 0.25409051 0.00069363 1.0000\n Mo Mo2 1.0 0.24596968 0.7540905100000004 0.4993063700000001 1.0000\n Mo Mo3 1.0 0.25403032 0.24590949 0.9993063700000002 1.0000\n Mo Mo4 1.0 0.7459696799999997 0.74590949 0.50069363 1.0000\n O O1 1.0 0.50970582 0.23321272 0.6318000400000001 1.0000\n O O2 1.0 0.49029418 0.73321272 0.8681999600000001 1.0000\n O O3 1.0 0.00970582 0.26678728 0.36819996 1.0000\n O O4 1.0 0.9902941799999999 0.76678728 0.13180004 1.0000\n O O5 1.0 0.7147351 0.06281908 0.8767536200000001 1.0000\n O O6 1.0 0.2852649 0.56281908 0.6232463800000001 1.0000\n O O7 1.0 0.2147351 0.43718092 0.12324638 1.0000\n O O8 1.0 0.7852649 0.9371809200000002 0.37675362 1.0000\n O O9 1.0 0.49630754 0.81446833 0.49559445000000013 1.0000\n O O10 1.0 0.50369246 0.31446833 0.00440555 1.0000\n O O11 1.0 0.99630754 0.68553167 0.50440555 1.0000\n O O12 1.0 0.00369246 0.18553167 0.99559445 1.0000\n O O13 1.0 0.71433087 0.0482146 0.12075214000000001 1.0000\n O O14 1.0 0.28566913 0.5482146000000003 0.37924786 1.0000\n O O15 1.0 0.21433087 0.45178540000000017 0.8792478600000001 1.0000\n O O16 1.0 0.78566913 0.9517854 0.62075214 1.0000\n O O17 1.0 0.71261774 0.57242395 0.37643888000000003 1.0000\n O O18 1.0 0.28738226 0.07242395 0.12356112000000001 1.0000\n O O19 1.0 0.21261773999999994 0.9275760500000002 0.62356112 1.0000\n O O20 1.0 0.78738226 0.42757605 0.87643888 1.0000\n O O21 1.0 0.70508364 0.60513759 0.63933814 1.0000\n O O22 1.0 0.29491636 0.10513759000000004 0.8606618600000002 1.0000\n O O23 1.0 0.49935766 0.2172231400000001 0.3679907200000001 1.0000\n O O24 1.0 0.79491636 0.39486241 0.13933814 1.0000\n O O25 1.0 0.00064234 0.7827768600000002 0.86799072 1.0000\n O O26 1.0 0.9993576599999998 0.28277686 0.63200928 1.0000\n O O27 1.0 0.50064234 0.71722314 0.13200928 1.0000\n O O28 1.0 0.20508364 0.89486241 0.36066186000000006 1.0000\n Co Co1 1.0 0.71293322664 0.49649282437 0.45098577626 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f75eb1-3d55-4e8a-a3ea-8b6ad0fee2e8", "mp_id": "mp-1213761", "action_prompt": "Insert a Lr atom in the line between atoms at indices 26 and 17, and the inserted atom must be 2.24 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Ni8B4O20\n_chemical_formula_sum \"Cr4 Ni8 B4 O20\"\n_cell_length_a 3.031867\n_cell_length_b 9.311684\n_cell_length_c 12.240526\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.24098099999999997 0.386828 1.0000\n Cr Cr2 1.0 0.0 0.7590189999999998 0.613172 1.0000\n Cr Cr3 1.0 0.0 0.259019 0.886828 1.0000\n Cr Cr4 1.0 0.0 0.740981 0.11317199999999998 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.0008399999999999999 0.21802600000000003 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.9991599999999999 0.781974 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.49916 0.718026 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.50084 0.281974 1.0000\n Ni Ni7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni8 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n B B1 1.0 0.0 0.27264999999999995 0.139843 1.0000\n B B2 1.0 0.0 0.7273499999999998 0.860157 1.0000\n B B3 1.0 0.0 0.22735 0.639843 1.0000\n B B4 1.0 0.0 0.77265 0.360157 1.0000\n O O1 1.0 0.49999999999999994 0.108444 0.356869 1.0000\n O O2 1.0 0.49999999999999994 0.891556 0.643131 1.0000\n O O3 1.0 0.49999999999999994 0.39155599999999996 0.8568689999999999 1.0000\n O O4 1.0 0.49999999999999994 0.6084439999999999 0.143131 1.0000\n O O5 1.0 0.0 0.124658 0.141263 1.0000\n O O6 1.0 0.0 0.8753419999999997 0.858737 1.0000\n O O7 1.0 0.0 0.3753419999999999 0.641263 1.0000\n O O8 1.0 0.0 0.624658 0.358737 1.0000\n O O9 1.0 0.49999999999999994 0.382401 0.42297399999999996 1.0000\n O O10 1.0 0.49999999999999994 0.617599 0.577026 1.0000\n O O11 1.0 0.49999999999999994 0.117599 0.922974 1.0000\n O O12 1.0 0.49999999999999994 0.8824009999999999 0.077026 1.0000\n O O13 1.0 0.0 0.347726 0.23799199999999998 1.0000\n O O14 1.0 0.0 0.6522739999999998 0.7620079999999999 1.0000\n O O15 1.0 0.0 0.152274 0.737992 1.0000\n O O16 1.0 0.0 0.847726 0.262008 1.0000\n O O17 1.0 0.0 0.348747 0.041552 1.0000\n O O18 1.0 0.0 0.651253 0.958448 1.0000\n O O19 1.0 0.0 0.151253 0.541552 1.0000\n O O20 1.0 0.0 0.8487469999999999 0.458448 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Ni8B4O20Lr\n_chemical_formula_sum \"Cr4 Ni8 B4 O20 Lr1\"\n_cell_length_a 3.031867\n_cell_length_b 9.311684\n_cell_length_c 12.240526\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.24098099999999997 0.386828 1.0000\n Cr Cr2 1.0 0.0 0.7590189999999998 0.613172 1.0000\n Cr Cr3 1.0 0.0 0.259019 0.886828 1.0000\n Cr Cr4 1.0 0.0 0.740981 0.11317199999999998 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.0008399999999999999 0.21802600000000003 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.9991599999999999 0.781974 1.0000\n Ni Ni5 1.0 0.49999999999999994 0.49916 0.718026 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.50084 0.281974 1.0000\n Ni Ni7 1.0 0.0 0.0 0.0 1.0000\n Ni Ni8 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n B B1 1.0 0.0 0.27264999999999995 0.139843 1.0000\n B B2 1.0 0.0 0.7273499999999998 0.860157 1.0000\n B B3 1.0 0.0 0.22735 0.639843 1.0000\n B B4 1.0 0.0 0.77265 0.360157 1.0000\n O O1 1.0 0.49999999999999994 0.108444 0.356869 1.0000\n O O2 1.0 0.49999999999999994 0.891556 0.643131 1.0000\n O O3 1.0 0.49999999999999994 0.39155599999999996 0.8568689999999999 1.0000\n O O4 1.0 0.49999999999999994 0.6084439999999999 0.143131 1.0000\n O O5 1.0 0.0 0.124658 0.141263 1.0000\n O O6 1.0 0.0 0.8753419999999997 0.858737 1.0000\n O O7 1.0 0.0 0.3753419999999999 0.641263 1.0000\n O O8 1.0 0.0 0.624658 0.358737 1.0000\n O O9 1.0 0.49999999999999994 0.382401 0.42297399999999996 1.0000\n O O10 1.0 0.49999999999999994 0.617599 0.577026 1.0000\n O O11 1.0 0.49999999999999994 0.117599 0.922974 1.0000\n O O12 1.0 0.49999999999999994 0.8824009999999999 0.077026 1.0000\n O O13 1.0 0.0 0.347726 0.23799199999999998 1.0000\n O O14 1.0 0.0 0.6522739999999998 0.7620079999999999 1.0000\n O O15 1.0 0.0 0.152274 0.737992 1.0000\n O O16 1.0 0.0 0.847726 0.262008 1.0000\n O O17 1.0 0.0 0.348747 0.041552 1.0000\n O O18 1.0 0.0 0.651253 0.958448 1.0000\n O O19 1.0 0.0 0.151253 0.541552 1.0000\n O O20 1.0 0.0 0.8487469999999999 0.458448 1.0000\n Lr Lr1 1.0 0.49999999999999994 0.33508091700000003 0.8443381169999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89de5b52-d860-44ff-8543-a6c28922c4b3", "mp_id": "mp-1079648", "action_prompt": "Insert a Co atom in the line between atoms at indices 9 and 8, and the inserted atom must be 0.83 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Ge4Rh4\n_chemical_formula_sum \"U2 Ge4 Rh4\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Ge4Rh4Co\n_chemical_formula_sum \"U2 Ge4 Rh4 Co1\"\n_cell_length_a 4.204453\n_cell_length_b 4.204453\n_cell_length_c 10.180361\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.4999999999999999 0.256399 1.0000\n U U2 1.0 0.4999999999999999 0.0 0.743601 1.0000\n Ge Ge1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ge Ge3 1.0 0.0 0.4999999999999999 0.8685030000000002 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.0 0.131497 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rh Rh3 1.0 0.0 0.4999999999999999 0.6306780000000001 1.0000\n Rh Rh4 1.0 0.4999999999999999 0.0 0.369322 1.0000\n Co Co1 1.0 0.3959999999999999 0.10399999999999998 0.42368404800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8aede68f-009c-417e-b7b5-84ec86d889e9", "mp_id": "mp-1029069", "action_prompt": "Insert a I atom in the line between atoms at indices 1 and 6, and the inserted atom must be 0.95 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo2W2Se4S4\n_chemical_formula_sum \"Mo2 W2 Se4 S4\"\n_cell_length_a 3.25397747\n_cell_length_b 3.25397747\n_cell_length_c 36.880291\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.0 0.469674 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281813 1.0000\n W W1 1.0 0.0 0.0 0.093914 1.0000\n W W2 1.0 0.333333 0.666667 0.657546 1.0000\n Se Se1 1.0 0.0 0.0 0.32779 1.0000\n Se Se2 1.0 0.0 0.0 0.70391 1.0000\n Se Se3 1.0 0.0 0.0 0.235779 1.0000\n Se Se4 1.0 0.0 0.0 0.611185 1.0000\n S S1 1.0 0.333333 0.666667 0.051906 1.0000\n S S2 1.0 0.333333 0.666667 0.427776 1.0000\n S S3 1.0 0.333333 0.666667 0.135918 1.0000\n S S4 1.0 0.333333 0.666667 0.511537 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo2W2Se4S4I\n_chemical_formula_sum \"Mo2 W2 Se4 S4 I1\"\n_cell_length_a 3.25397747\n_cell_length_b 3.25397747\n_cell_length_c 36.880291\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998924\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.0 0.469674 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281813 1.0000\n W W1 1.0 0.0 0.0 0.093914 1.0000\n W W2 1.0 0.333333 0.666667 0.657546 1.0000\n Se Se1 1.0 0.0 0.0 0.32779 1.0000\n Se Se2 1.0 0.0 0.0 0.70391 1.0000\n Se Se3 1.0 0.0 0.0 0.235779 1.0000\n Se Se4 1.0 0.0 0.0 0.611185 1.0000\n S S1 1.0 0.333333 0.666667 0.051906 1.0000\n S S2 1.0 0.333333 0.666667 0.427776 1.0000\n S S3 1.0 0.333333 0.666667 0.135918 1.0000\n S S4 1.0 0.333333 0.666667 0.511537 1.0000\n I I1 1.0 0.20866645799999994 0.41733354199999995 0.264596284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "901e8f51-8363-4268-aa01-66b2417b430f", "mp_id": "mp-1516907", "action_prompt": "Insert a Hg atom in the line between atoms at indices 9 and 2, and the inserted atom must be 3.05 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KEuBiSbO6\n_chemical_formula_sum \"K1 Eu1 Bi1 Sb1 O6\"\n_cell_length_a 5.96919744\n_cell_length_b 5.96919744\n_cell_length_c 5.96919744\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999993 0.7499999999999999 0.75 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.73692056 0.26307944 0.26307944 1.0000\n O O2 1.0 0.26307944 0.73692056 0.73692056 1.0000\n O O3 1.0 0.73692056 0.26307943999999994 0.73692056 1.0000\n O O4 1.0 0.26307944 0.73692056 0.26307944 1.0000\n O O5 1.0 0.73692056 0.73692056 0.26307944 1.0000\n O O6 1.0 0.26307944 0.26307943999999994 0.73692056 1.0000\n", "output": "data_image0\n_chemical_formula_structural KEuBiSbO6Hg\n_chemical_formula_sum \"K1 Eu1 Bi1 Sb1 O6 Hg1\"\n_cell_length_a 5.96919744\n_cell_length_b 5.96919744\n_cell_length_c 5.96919744\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999993 0.7499999999999999 0.75 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.49999999999999983 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.73692056 0.26307944 0.26307944 1.0000\n O O2 1.0 0.26307944 0.73692056 0.73692056 1.0000\n O O3 1.0 0.73692056 0.26307943999999994 0.73692056 1.0000\n O O4 1.0 0.26307944 0.73692056 0.26307944 1.0000\n O O5 1.0 0.73692056 0.73692056 0.26307944 1.0000\n O O6 1.0 0.26307944 0.26307943999999994 0.73692056 1.0000\n Hg Hg1 1.0 0.13706438824000003 0.13706438824 0.38393561175999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "64b95b92-869e-4f37-b55c-23ff69420507", "mp_id": "mp-504385", "action_prompt": "Insert a Tl atom in the line between atoms at indices 18 and 38, and the inserted atom must be 1.16 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe8P12O48\n_chemical_formula_sum \"Li12 Fe8 P12 O48\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe8P12O48Tl\n_chemical_formula_sum \"Li12 Fe8 P12 O48 Tl1\"\n_cell_length_a 8.799042\n_cell_length_b 8.471914\n_cell_length_c 12.30617389\n_cell_angle_alpha 87.53286288\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.191668 0.709079 0.952911 1.0000\n Li Li2 1.0 0.808332 0.290921 0.047089 1.0000\n Li Li3 1.0 0.40274 0.4999999999999999 0.25 1.0000\n Li Li4 1.0 0.097324 0.0 0.25 1.0000\n Li Li5 1.0 0.808332 0.709079 0.45291099999999995 1.0000\n Li Li6 1.0 0.59726 0.4999999999999999 0.75 1.0000\n Li Li7 1.0 0.191668 0.290921 0.547089 1.0000\n Li Li8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Li Li9 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li10 1.0 0.902676 0.0 0.75 1.0000\n Li Li11 1.0 0.0 0.0 0.0 1.0000\n Li Li12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.9949530000000001 0.287058 0.357211 1.0000\n Fe Fe2 1.0 0.005047 0.712942 0.642789 1.0000\n Fe Fe3 1.0 0.9949530000000001 0.712942 0.142789 1.0000\n Fe Fe4 1.0 0.005047 0.287058 0.8572109999999998 1.0000\n Fe Fe5 1.0 0.499629 0.789787 0.355079 1.0000\n Fe Fe6 1.0 0.500371 0.21021300000000012 0.644921 1.0000\n Fe Fe7 1.0 0.499629 0.2102130000000001 0.144921 1.0000\n Fe Fe8 1.0 0.500371 0.789787 0.8550789999999999 1.0000\n P P1 1.0 0.293614 0.4999999999999999 0.75 1.0000\n P P2 1.0 0.706386 0.4999999999999999 0.25 1.0000\n P P3 1.0 0.147612 0.649411 0.397569 1.0000\n P P4 1.0 0.798046 0.0 0.25 1.0000\n P P5 1.0 0.643403 0.156407 0.8948929999999999 1.0000\n P P6 1.0 0.643403 0.8435930000000004 0.605107 1.0000\n P P7 1.0 0.147612 0.350589 0.102431 1.0000\n P P8 1.0 0.852388 0.350589 0.602431 1.0000\n P P9 1.0 0.201954 0.0 0.75 1.0000\n P P10 1.0 0.356597 0.156407 0.394893 1.0000\n P P11 1.0 0.852388 0.649411 0.897569 1.0000\n P P12 1.0 0.356597 0.8435930000000004 0.10510699999999999 1.0000\n O O1 1.0 0.060901 0.24976500000000001 0.019005 1.0000\n O O2 1.0 0.894922 0.472342 0.91121 1.0000\n O O3 1.0 0.902349 0.277036 0.713913 1.0000\n O O4 1.0 0.399868 0.570199 0.8374389999999999 1.0000\n O O5 1.0 0.703166 0.870643 0.308884 1.0000\n O O6 1.0 0.82011 0.14012300000000008 0.909089 1.0000\n O O7 1.0 0.58972 0.744764 0.50826 1.0000\n O O8 1.0 0.907943 0.065535 0.33775399999999994 1.0000\n O O9 1.0 0.060901 0.750235 0.480995 1.0000\n O O10 1.0 0.419725 0.010865 0.10631499999999999 1.0000\n O O11 1.0 0.41028 0.744764 0.00826 1.0000\n O O12 1.0 0.17989 0.859877 0.090911 1.0000\n O O13 1.0 0.82011 0.8598770000000001 0.590911 1.0000\n O O14 1.0 0.806258 0.3797630000000002 0.31228 1.0000\n O O15 1.0 0.703166 0.12935700000000003 0.191116 1.0000\n O O16 1.0 0.597053 0.749371 0.710186 1.0000\n O O17 1.0 0.399868 0.429801 0.662561 1.0000\n O O18 1.0 0.597053 0.25062899999999994 0.789814 1.0000\n O O19 1.0 0.419725 0.989135 0.393685 1.0000\n O O20 1.0 0.322887 0.34836900000000004 0.088098 1.0000\n O O21 1.0 0.097651 0.277036 0.21391299999999996 1.0000\n O O22 1.0 0.580275 0.010865 0.606315 1.0000\n O O23 1.0 0.600132 0.570199 0.337439 1.0000\n O O24 1.0 0.296834 0.12935699999999997 0.691116 1.0000\n O O25 1.0 0.193742 0.3797630000000002 0.8122799999999998 1.0000\n O O26 1.0 0.105078 0.527658 0.08879 1.0000\n O O27 1.0 0.58972 0.2552360000000001 0.99174 1.0000\n O O28 1.0 0.939099 0.750235 0.980995 1.0000\n O O29 1.0 0.097651 0.722964 0.286087 1.0000\n O O30 1.0 0.41028 0.255236 0.49174 1.0000\n O O31 1.0 0.092057 0.065535 0.837754 1.0000\n O O32 1.0 0.17989 0.14012300000000008 0.409089 1.0000\n O O33 1.0 0.677113 0.34836900000000004 0.588098 1.0000\n O O34 1.0 0.402947 0.749371 0.21018599999999998 1.0000\n O O35 1.0 0.402947 0.250629 0.289814 1.0000\n O O36 1.0 0.092057 0.9344650000000001 0.6622459999999999 1.0000\n O O37 1.0 0.580275 0.989135 0.8936849999999998 1.0000\n O O38 1.0 0.600132 0.429801 0.162561 1.0000\n O O39 1.0 0.322887 0.6516310000000002 0.411902 1.0000\n O O40 1.0 0.902349 0.722964 0.786087 1.0000\n O O41 1.0 0.806258 0.620237 0.18772 1.0000\n O O42 1.0 0.105078 0.472342 0.41120999999999996 1.0000\n O O43 1.0 0.939099 0.24976500000000001 0.519005 1.0000\n O O44 1.0 0.193742 0.620237 0.68772 1.0000\n O O45 1.0 0.296834 0.870643 0.808884 1.0000\n O O46 1.0 0.677113 0.6516310000000002 0.911902 1.0000\n O O47 1.0 0.894922 0.527658 0.58879 1.0000\n O O48 1.0 0.907943 0.934465 0.162246 1.0000\n Tl Tl1 1.0 0.515575107 0.304828527 0.20923200299999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38de1894-e4d0-461b-bbc2-0cec00979363", "mp_id": "mp-778828", "action_prompt": "Insert a Bk atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.49 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O10F2\n_chemical_formula_sum \"Mn6 O10 F2\"\n_cell_length_a 4.54121602\n_cell_length_b 4.541216020000001\n_cell_length_c 9.00405169\n_cell_angle_alpha 89.64699227000001\n_cell_angle_beta 89.64699227000001\n_cell_angle_gamma 88.25421871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.993837 0.993837 0.840193 1.0000\n Mn Mn2 1.0 0.006163 0.006163000000000002 0.159807 1.0000\n Mn Mn3 1.0 7.407050094561884e-19 7.643455132898996e-19 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.523104 0.523104 0.667473 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn6 1.0 0.47689599999999993 0.47689600000000004 0.332527 1.0000\n O O1 1.0 0.806435 0.806435 0.001276 1.0000\n O O2 1.0 0.811458 0.811458 0.670328 1.0000\n O O3 1.0 0.698826 0.309149 0.833885 1.0000\n O O4 1.0 0.690851 0.301174 0.166115 1.0000\n O O5 1.0 0.692471 0.307529 0.4999999999999999 1.0000\n O O6 1.0 0.309149 0.698826 0.833885 1.0000\n O O7 1.0 0.301174 0.690851 0.166115 1.0000\n O O8 1.0 0.307529 0.692471 0.4999999999999999 1.0000\n O O9 1.0 0.193565 0.193565 0.998724 1.0000\n O O10 1.0 0.188542 0.188542 0.32967199999999997 1.0000\n F F1 1.0 0.789997 0.7899970000000001 0.322738 1.0000\n F F2 1.0 0.21000299999999997 0.210003 0.677262 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O10F2Bk\n_chemical_formula_sum \"Mn6 O10 F2 Bk1\"\n_cell_length_a 4.54121602\n_cell_length_b 4.541216020000001\n_cell_length_c 9.00405169\n_cell_angle_alpha 89.64699227000001\n_cell_angle_beta 89.64699227000001\n_cell_angle_gamma 88.25421871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.993837 0.993837 0.840193 1.0000\n Mn Mn2 1.0 0.006163 0.006163000000000002 0.159807 1.0000\n Mn Mn3 1.0 7.407050094561884e-19 7.643455132898996e-19 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.523104 0.523104 0.667473 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn6 1.0 0.47689599999999993 0.47689600000000004 0.332527 1.0000\n O O1 1.0 0.806435 0.806435 0.001276 1.0000\n O O2 1.0 0.811458 0.811458 0.670328 1.0000\n O O3 1.0 0.698826 0.309149 0.833885 1.0000\n O O4 1.0 0.690851 0.301174 0.166115 1.0000\n O O5 1.0 0.692471 0.307529 0.4999999999999999 1.0000\n O O6 1.0 0.309149 0.698826 0.833885 1.0000\n O O7 1.0 0.301174 0.690851 0.166115 1.0000\n O O8 1.0 0.307529 0.692471 0.4999999999999999 1.0000\n O O9 1.0 0.193565 0.193565 0.998724 1.0000\n O O10 1.0 0.188542 0.188542 0.32967199999999997 1.0000\n F F1 1.0 0.789997 0.7899970000000001 0.322738 1.0000\n F F2 1.0 0.21000299999999997 0.210003 0.677262 1.0000\n Bk Bk1 1.0 0.658058496 0.35878656000000003 0.795277416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de81f386-f758-4cda-be63-b6914297dd87", "mp_id": "mp-1228941", "action_prompt": "Insert a F atom in the line between atoms at indices 1 and 18, and the inserted atom must be 3.57 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2Si6Ag2O16\n_chemical_formula_sum \"Al2 Si6 Ag2 O16\"\n_cell_length_a 7.279589\n_cell_length_b 7.86335384\n_cell_length_c 7.561559770000001\n_cell_angle_alpha 115.16573898000001\n_cell_angle_beta 100.59955147\n_cell_angle_gamma 106.78707825000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.21098400000000006 0.17857300000000015 0.8288330000000002 1.0000\n Al Al2 1.0 0.789016 0.821427 0.171167 1.0000\n Si Si1 1.0 0.321192 0.8039450000000004 0.573026 1.0000\n Si Si2 1.0 0.6788080000000001 0.19605500000000015 0.42697400000000013 1.0000\n Si Si3 1.0 0.23777000000000006 0.825394 0.181209 1.0000\n Si Si4 1.0 0.76223 0.17460600000000007 0.8187910000000002 1.0000\n Si Si5 1.0 0.364188 0.5759960000000003 0.802194 1.0000\n Si Si6 1.0 0.635812 0.424004 0.197806 1.0000\n Ag Ag1 1.0 0.128698 0.258993 0.263468 1.0000\n Ag Ag2 1.0 0.8713020000000001 0.7410070000000001 0.736532 1.0000\n O O1 1.0 0.9707380000000001 0.13915700000000003 0.8603470000000001 1.0000\n O O2 1.0 0.0292620000000001 0.8608430000000004 0.139653 1.0000\n O O3 1.0 0.433313 0.049460000000000046 0.311631 1.0000\n O O4 1.0 0.5666870000000002 0.9505400000000003 0.688369 1.0000\n O O5 1.0 0.18880000000000013 0.9248430000000003 0.67603 1.0000\n O O6 1.0 0.8112 0.07515699999999996 0.32397 1.0000\n O O7 1.0 0.289005 0.596511 0.592808 1.0000\n O O8 1.0 0.710995 0.40348900000000015 0.40719200000000005 1.0000\n O O9 1.0 0.248307 0.682114 0.955845 1.0000\n O O10 1.0 0.751693 0.31788600000000006 0.044155000000000014 1.0000\n O O11 1.0 0.38794000000000006 0.29833800000000005 0.084996 1.0000\n O O12 1.0 0.6120600000000003 0.701662 0.9150040000000003 1.0000\n O O13 1.0 0.24620200000000006 0.7127440000000003 0.32046700000000006 1.0000\n O O14 1.0 0.753798 0.28725600000000023 0.6795330000000002 1.0000\n O O15 1.0 0.2818080000000001 0.3324710000000001 0.7199250000000003 1.0000\n O O16 1.0 0.7181920000000002 0.6675290000000004 0.280075 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2Si6Ag2O16F\n_chemical_formula_sum \"Al2 Si6 Ag2 O16 F1\"\n_cell_length_a 7.279589\n_cell_length_b 7.86335384\n_cell_length_c 7.561559770000001\n_cell_angle_alpha 115.16573898000001\n_cell_angle_beta 100.59955147\n_cell_angle_gamma 106.78707825000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.21098400000000006 0.17857300000000015 0.8288330000000002 1.0000\n Al Al2 1.0 0.789016 0.821427 0.171167 1.0000\n Si Si1 1.0 0.321192 0.8039450000000004 0.573026 1.0000\n Si Si2 1.0 0.6788080000000001 0.19605500000000015 0.42697400000000013 1.0000\n Si Si3 1.0 0.23777000000000006 0.825394 0.181209 1.0000\n Si Si4 1.0 0.76223 0.17460600000000007 0.8187910000000002 1.0000\n Si Si5 1.0 0.364188 0.5759960000000003 0.802194 1.0000\n Si Si6 1.0 0.635812 0.424004 0.197806 1.0000\n Ag Ag1 1.0 0.128698 0.258993 0.263468 1.0000\n Ag Ag2 1.0 0.8713020000000001 0.7410070000000001 0.736532 1.0000\n O O1 1.0 0.9707380000000001 0.13915700000000003 0.8603470000000001 1.0000\n O O2 1.0 0.0292620000000001 0.8608430000000004 0.139653 1.0000\n O O3 1.0 0.433313 0.049460000000000046 0.311631 1.0000\n O O4 1.0 0.5666870000000002 0.9505400000000003 0.688369 1.0000\n O O5 1.0 0.18880000000000013 0.9248430000000003 0.67603 1.0000\n O O6 1.0 0.8112 0.07515699999999996 0.32397 1.0000\n O O7 1.0 0.289005 0.596511 0.592808 1.0000\n O O8 1.0 0.710995 0.40348900000000015 0.40719200000000005 1.0000\n O O9 1.0 0.248307 0.682114 0.955845 1.0000\n O O10 1.0 0.751693 0.31788600000000006 0.044155000000000014 1.0000\n O O11 1.0 0.38794000000000006 0.29833800000000005 0.084996 1.0000\n O O12 1.0 0.6120600000000003 0.701662 0.9150040000000003 1.0000\n O O13 1.0 0.24620200000000006 0.7127440000000003 0.32046700000000006 1.0000\n O O14 1.0 0.753798 0.28725600000000023 0.6795330000000002 1.0000\n O O15 1.0 0.2818080000000001 0.3324710000000001 0.7199250000000003 1.0000\n O O16 1.0 0.7181920000000002 0.6675290000000004 0.280075 1.0000\n F F1 1.0 0.546778368 0.7590147759999999 0.5227027439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82c0f75d-984d-4259-883d-a7b829c68915", "mp_id": "mp-753838", "action_prompt": "Insert a Gd atom in the line between atoms at indices 25 and 3, and the inserted atom must be 4.10 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si4Ni4O14\n_chemical_formula_sum \"Li4 Si4 Ni4 O14\"\n_cell_length_a 5.073724\n_cell_length_b 4.873180050000001\n_cell_length_c 13.026503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.37091593000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34214 0.595534 0.585631 1.0000\n Li Li2 1.0 0.34214 0.595534 0.914369 1.0000\n Li Li3 1.0 0.7466059999999999 0.404466 0.414369 1.0000\n Li Li4 1.0 0.7466059999999999 0.404466 0.085631 1.0000\n Si Si1 1.0 0.39902799999999994 0.704254 0.36375500000000005 1.0000\n Si Si2 1.0 0.39902799999999994 0.704254 0.136245 1.0000\n Si Si3 1.0 0.6947739999999999 0.29574600000000006 0.636245 1.0000\n Si Si4 1.0 0.6947739999999999 0.29574600000000006 0.8637550000000002 1.0000\n Ni Ni1 1.0 0.035528 0.0 0.0 1.0000\n Ni Ni2 1.0 0.035528 0.0 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.022368999999999997 0.010467 0.25 1.0000\n Ni Ni4 1.0 0.011901999999999982 0.989533 0.75 1.0000\n O O1 1.0 0.143274 0.812645 0.135176 1.0000\n O O2 1.0 0.143274 0.812645 0.364824 1.0000\n O O3 1.0 0.362601 0.514826 0.25 1.0000\n O O4 1.0 0.7309109999999999 0.9796500000000001 0.869635 1.0000\n O O5 1.0 0.7309109999999999 0.9796500000000001 0.6303649999999998 1.0000\n O O6 1.0 0.362782 0.447935 0.050962 1.0000\n O O7 1.0 0.362782 0.447935 0.44903800000000005 1.0000\n O O8 1.0 0.330629 0.187355 0.8648240000000001 1.0000\n O O9 1.0 0.330629 0.187355 0.635176 1.0000\n O O10 1.0 0.8477739999999999 0.485174 0.75 1.0000\n O O11 1.0 0.7512609999999998 0.02035 0.369635 1.0000\n O O12 1.0 0.7512609999999998 0.02035 0.130365 1.0000\n O O13 1.0 0.9148469999999999 0.552065 0.949038 1.0000\n O O14 1.0 0.9148469999999999 0.552065 0.550962 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si4Ni4O14Gd\n_chemical_formula_sum \"Li4 Si4 Ni4 O14 Gd1\"\n_cell_length_a 5.073724\n_cell_length_b 4.873180050000001\n_cell_length_c 13.026503\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.37091593000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34214 0.595534 0.585631 1.0000\n Li Li2 1.0 0.34214 0.595534 0.914369 1.0000\n Li Li3 1.0 0.7466059999999999 0.404466 0.414369 1.0000\n Li Li4 1.0 0.7466059999999999 0.404466 0.085631 1.0000\n Si Si1 1.0 0.39902799999999994 0.704254 0.36375500000000005 1.0000\n Si Si2 1.0 0.39902799999999994 0.704254 0.136245 1.0000\n Si Si3 1.0 0.6947739999999999 0.29574600000000006 0.636245 1.0000\n Si Si4 1.0 0.6947739999999999 0.29574600000000006 0.8637550000000002 1.0000\n Ni Ni1 1.0 0.035528 0.0 0.0 1.0000\n Ni Ni2 1.0 0.035528 0.0 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.022368999999999997 0.010467 0.25 1.0000\n Ni Ni4 1.0 0.011901999999999982 0.989533 0.75 1.0000\n O O1 1.0 0.143274 0.812645 0.135176 1.0000\n O O2 1.0 0.143274 0.812645 0.364824 1.0000\n O O3 1.0 0.362601 0.514826 0.25 1.0000\n O O4 1.0 0.7309109999999999 0.9796500000000001 0.869635 1.0000\n O O5 1.0 0.7309109999999999 0.9796500000000001 0.6303649999999998 1.0000\n O O6 1.0 0.362782 0.447935 0.050962 1.0000\n O O7 1.0 0.362782 0.447935 0.44903800000000005 1.0000\n O O8 1.0 0.330629 0.187355 0.8648240000000001 1.0000\n O O9 1.0 0.330629 0.187355 0.635176 1.0000\n O O10 1.0 0.8477739999999999 0.485174 0.75 1.0000\n O O11 1.0 0.7512609999999998 0.02035 0.369635 1.0000\n O O12 1.0 0.7512609999999998 0.02035 0.130365 1.0000\n O O13 1.0 0.9148469999999999 0.552065 0.949038 1.0000\n O O14 1.0 0.9148469999999999 0.552065 0.550962 1.0000\n Gd Gd1 1.0 0.8019572889999997 0.453026071 0.23872489899999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "551a44c2-bfd3-4bf9-aeaf-de02cf30fdd0", "mp_id": "mp-1120783", "action_prompt": "Insert a Cl atom in the line between atoms at indices 37 and 58, and the inserted atom must be 1.21 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al30C30\n_chemical_formula_sum \"Al30 C30\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al30C30Cl\n_chemical_formula_sum \"Al30 C30 Cl1\"\n_cell_length_a 29.969771\n_cell_length_b 8.06643\n_cell_length_c 8.10666236\n_cell_angle_alpha 89.63626339999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.30254799999999993 0.4999999999999999 0.4999999999999999 1.0000\n Al Al2 1.0 0.30408799999999986 0.16909300000000008 0.49738499999999997 1.0000\n Al Al3 1.0 0.30408799999999986 0.8309070000000003 0.502615 1.0000\n Al Al4 1.0 0.303036 0.4999999999999999 0.0 1.0000\n Al Al5 1.0 0.3035129999999998 0.16582300000000008 0.9977640000000001 1.0000\n Al Al6 1.0 0.3035129999999998 0.834177 0.002236 1.0000\n Al Al7 1.0 0.346916 0.332716 0.745538 1.0000\n Al Al8 1.0 0.34757699999999986 0.999555 0.748311 1.0000\n Al Al9 1.0 0.351251 0.663315 0.748001 1.0000\n Al Al10 1.0 0.351251 0.336685 0.251999 1.0000\n Al Al11 1.0 0.34757699999999986 0.00044500000000000014 0.251689 1.0000\n Al Al12 1.0 0.346916 0.667284 0.254462 1.0000\n Al Al13 1.0 0.399172 0.4999999999999999 0.4999999999999999 1.0000\n Al Al14 1.0 0.400662 0.16924 0.49850599999999995 1.0000\n Al Al15 1.0 0.400662 0.83076 0.501494 1.0000\n Al Al16 1.0 0.39692099999999986 0.4999999999999999 0.0 1.0000\n Al Al17 1.0 0.39464799999999983 0.168143 0.000432 1.0000\n Al Al18 1.0 0.39464799999999983 0.8318570000000003 0.999568 1.0000\n Al Al19 1.0 0.44164699999999985 0.342544 0.765488 1.0000\n Al Al20 1.0 0.44175899999999985 0.997204 0.758636 1.0000\n Al Al21 1.0 0.458563 0.673759 0.736174 1.0000\n Al Al22 1.0 0.458563 0.32624100000000017 0.263826 1.0000\n Al Al23 1.0 0.44175899999999985 0.0027959999999999994 0.241364 1.0000\n Al Al24 1.0 0.44164699999999985 0.657456 0.234512 1.0000\n Al Al25 1.0 0.49962199999999984 0.4999999999999999 0.4999999999999999 1.0000\n Al Al26 1.0 0.500037 0.175771 0.57535 1.0000\n Al Al27 1.0 0.500037 0.824229 0.42465 1.0000\n Al Al28 1.0 0.5076229999999998 0.4999999999999999 0.0 1.0000\n Al Al29 1.0 0.4917579999999998 0.167353 0.000967 1.0000\n Al Al30 1.0 0.4917579999999998 0.8326470000000004 0.999033 1.0000\n C C1 1.0 0.556024 0.031145000000000003 0.588346 1.0000\n C C2 1.0 0.5569299999999999 0.431477 0.799965 1.0000\n C C3 1.0 0.5606479999999997 0.8285240000000004 0.987022 1.0000\n C C4 1.0 0.5604039999999997 0.227582 0.181926 1.0000\n C C5 1.0 0.554565 0.627082 0.379498 1.0000\n C C6 1.0 0.554565 0.3729180000000002 0.620502 1.0000\n C C7 1.0 0.5604039999999997 0.772418 0.818074 1.0000\n C C8 1.0 0.5606479999999997 0.17147600000000007 0.012978 1.0000\n C C9 1.0 0.5569299999999999 0.568523 0.200035 1.0000\n C C10 1.0 0.556024 0.968855 0.411654 1.0000\n C C11 1.0 0.5815759999999996 0.4999999999999999 0.4999999999999999 1.0000\n C C12 1.0 0.5815 0.900695 0.699923 1.0000\n C C13 1.0 0.585177 0.3004350000000002 0.900554 1.0000\n C C14 1.0 0.585177 0.699565 0.099446 1.0000\n C C15 1.0 0.5815 0.09930500000000005 0.300077 1.0000\n C C16 1.0 0.5829229999999996 0.20165200000000008 0.601823 1.0000\n C C17 1.0 0.583899 0.6006260000000003 0.801282 1.0000\n C C18 1.0 0.585185 0.0 0.0 1.0000\n C C19 1.0 0.583899 0.3993740000000002 0.198718 1.0000\n C C20 1.0 0.5829229999999996 0.798348 0.398177 1.0000\n C C21 1.0 0.6017139999999997 0.6200640000000003 0.62595 1.0000\n C C22 1.0 0.6036379999999997 0.02192200000000001 0.824497 1.0000\n C C23 1.0 0.6059249999999997 0.420222 0.026941 1.0000\n C C24 1.0 0.6038609999999999 0.818275 0.22932 1.0000\n C C25 1.0 0.601494 0.2207850000000001 0.4285399999999999 1.0000\n C C26 1.0 0.601494 0.7792150000000003 0.57146 1.0000\n C C27 1.0 0.6038609999999999 0.181725 0.77068 1.0000\n C C28 1.0 0.6059249999999997 0.579778 0.973059 1.0000\n C C29 1.0 0.6036379999999997 0.978078 0.175503 1.0000\n C C30 1.0 0.6017139999999997 0.37993600000000016 0.37405 1.0000\n Cl Cl1 1.0 0.5683432099999997 0.31585775800000004 0.042069974999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70b45e64-b698-41fc-805e-2c548d8d2fd5", "mp_id": "mp-720430", "action_prompt": "Insert a Ho atom in the line between atoms at indices 2 and 19, and the inserted atom must be 3.62 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2B6H14O18\n_chemical_formula_sum \"Ca2 B6 H14 O18\"\n_cell_length_a 6.522119\n_cell_length_b 6.67307652\n_cell_length_c 8.43280527\n_cell_angle_alpha 86.77136285\n_cell_angle_beta 89.31108647\n_cell_angle_gamma 78.21790026000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.755371 0.011370999999999997 0.376343 1.0000\n Ca Ca2 1.0 0.2446290000000001 0.988629 0.623657 1.0000\n B B1 1.0 0.514832 0.31622600000000006 0.798855 1.0000\n B B2 1.0 0.485168 0.683774 0.201145 1.0000\n B B3 1.0 0.8341500000000002 0.28783499999999995 0.632044 1.0000\n B B4 1.0 0.16585000000000003 0.712165 0.367956 1.0000\n B B5 1.0 0.300686 0.039819 0.264645 1.0000\n B B6 1.0 0.699314 0.960181 0.735355 1.0000\n H H1 1.0 0.34910900000000006 0.5691899999999999 0.899581 1.0000\n H H2 1.0 0.650891 0.43081 0.100419 1.0000\n H H3 1.0 0.8508240000000001 0.457193 0.4208 1.0000\n H H4 1.0 0.149176 0.542807 0.5792 1.0000\n H H5 1.0 0.35620900000000005 0.317639 0.349361 1.0000\n H H6 1.0 0.643791 0.682361 0.650639 1.0000\n H H7 1.0 0.2696 0.252855 0.064717 1.0000\n H H8 1.0 0.7304 0.747145 0.935283 1.0000\n H H9 1.0 0.05277500000000001 0.373243 0.779407 1.0000\n H H10 1.0 0.947225 0.626757 0.220593 1.0000\n H H11 1.0 0.772904 0.050374 0.029563 1.0000\n H H12 1.0 0.22709600000000002 0.949626 0.9704370000000001 1.0000\n H H13 1.0 0.938533 0.165744 0.103838 1.0000\n H H14 1.0 0.06146699999999994 0.834256 0.8961620000000003 1.0000\n O O1 1.0 0.672185 0.40388 0.735681 1.0000\n O O2 1.0 0.327815 0.59612 0.264319 1.0000\n O O3 1.0 0.354256 0.421231 0.890276 1.0000\n O O4 1.0 0.645744 0.578769 0.109724 1.0000\n O O5 1.0 0.507875 0.11395299999999998 0.777722 1.0000\n O O6 1.0 0.4921250000000001 0.886047 0.222278 1.0000\n O O7 1.0 0.795423 0.33761599999999997 0.4625020000000002 1.0000\n O O8 1.0 0.20457699999999998 0.662384 0.537498 1.0000\n O O9 1.0 0.851298 0.061991999999999985 0.652376 1.0000\n O O10 1.0 0.148702 0.938008 0.347624 1.0000\n O O11 1.0 0.380777 0.169846 0.378984 1.0000\n O O12 1.0 0.619223 0.830154 0.621016 1.0000\n O O13 1.0 0.787814 0.152858 0.107207 1.0000\n O O14 1.0 0.212186 0.8471420000000001 0.892793 1.0000\n O O15 1.0 0.19892200000000004 0.152373 0.120918 1.0000\n O O16 1.0 0.801078 0.8476269999999999 0.879082 1.0000\n O O17 1.0 0.04297800000000001 0.333476 0.6706650000000001 1.0000\n O O18 1.0 0.957022 0.666524 0.329335 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2B6H14O18Ho\n_chemical_formula_sum \"Ca2 B6 H14 O18 Ho1\"\n_cell_length_a 6.522119\n_cell_length_b 6.67307652\n_cell_length_c 8.43280527\n_cell_angle_alpha 86.77136285\n_cell_angle_beta 89.31108647\n_cell_angle_gamma 78.21790026000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.755371 0.011370999999999997 0.376343 1.0000\n Ca Ca2 1.0 0.2446290000000001 0.988629 0.623657 1.0000\n B B1 1.0 0.514832 0.31622600000000006 0.798855 1.0000\n B B2 1.0 0.485168 0.683774 0.201145 1.0000\n B B3 1.0 0.8341500000000002 0.28783499999999995 0.632044 1.0000\n B B4 1.0 0.16585000000000003 0.712165 0.367956 1.0000\n B B5 1.0 0.300686 0.039819 0.264645 1.0000\n B B6 1.0 0.699314 0.960181 0.735355 1.0000\n H H1 1.0 0.34910900000000006 0.5691899999999999 0.899581 1.0000\n H H2 1.0 0.650891 0.43081 0.100419 1.0000\n H H3 1.0 0.8508240000000001 0.457193 0.4208 1.0000\n H H4 1.0 0.149176 0.542807 0.5792 1.0000\n H H5 1.0 0.35620900000000005 0.317639 0.349361 1.0000\n H H6 1.0 0.643791 0.682361 0.650639 1.0000\n H H7 1.0 0.2696 0.252855 0.064717 1.0000\n H H8 1.0 0.7304 0.747145 0.935283 1.0000\n H H9 1.0 0.05277500000000001 0.373243 0.779407 1.0000\n H H10 1.0 0.947225 0.626757 0.220593 1.0000\n H H11 1.0 0.772904 0.050374 0.029563 1.0000\n H H12 1.0 0.22709600000000002 0.949626 0.9704370000000001 1.0000\n H H13 1.0 0.938533 0.165744 0.103838 1.0000\n H H14 1.0 0.06146699999999994 0.834256 0.8961620000000003 1.0000\n O O1 1.0 0.672185 0.40388 0.735681 1.0000\n O O2 1.0 0.327815 0.59612 0.264319 1.0000\n O O3 1.0 0.354256 0.421231 0.890276 1.0000\n O O4 1.0 0.645744 0.578769 0.109724 1.0000\n O O5 1.0 0.507875 0.11395299999999998 0.777722 1.0000\n O O6 1.0 0.4921250000000001 0.886047 0.222278 1.0000\n O O7 1.0 0.795423 0.33761599999999997 0.4625020000000002 1.0000\n O O8 1.0 0.20457699999999998 0.662384 0.537498 1.0000\n O O9 1.0 0.851298 0.061991999999999985 0.652376 1.0000\n O O10 1.0 0.148702 0.938008 0.347624 1.0000\n O O11 1.0 0.380777 0.169846 0.378984 1.0000\n O O12 1.0 0.619223 0.830154 0.621016 1.0000\n O O13 1.0 0.787814 0.152858 0.107207 1.0000\n O O14 1.0 0.212186 0.8471420000000001 0.892793 1.0000\n O O15 1.0 0.19892200000000004 0.152373 0.120918 1.0000\n O O16 1.0 0.801078 0.8476269999999999 0.879082 1.0000\n O O17 1.0 0.04297800000000001 0.333476 0.6706650000000001 1.0000\n O O18 1.0 0.957022 0.666524 0.329335 1.0000\n Ho Ho1 1.0 0.28694508799999996 0.8178788000000001 0.934747944 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "69dd0944-d43f-4441-a8c6-9a8801e4bc10", "mp_id": "mp-850538", "action_prompt": "Insert a Cl atom in the line between atoms at indices 6 and 22, and the inserted atom must be 0.91 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Fe3SnP6O24\n_chemical_formula_sum \"Mn2 Fe3 Sn1 P6 O24\"\n_cell_length_a 8.67517235\n_cell_length_b 8.67517235\n_cell_length_c 8.67517196\n_cell_angle_alpha 60.15159120999999\n_cell_angle_beta 60.15159120999999\n_cell_angle_gamma 60.15158984000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9964690000000003 0.9964690000000002 0.9964689999999998 1.0000\n Mn Mn2 1.0 0.5006629999999996 0.5006630000000003 0.500663 1.0000\n Fe Fe1 1.0 0.8539059999999997 0.8539060000000002 0.8539059999999997 1.0000\n Fe Fe2 1.0 0.6465339999999998 0.6465340000000004 0.6465339999999999 1.0000\n Fe Fe3 1.0 0.35458499999999976 0.3545850000000003 0.354585 1.0000\n Sn Sn1 1.0 0.14454399999999998 0.144544 0.144544 1.0000\n P P1 1.0 0.7466149999999998 0.45940600000000015 0.04515399999999998 1.0000\n P P2 1.0 0.45940600000000004 0.04515400000000001 0.746615 1.0000\n P P3 1.0 0.045154 0.7466150000000001 0.4594059999999998 1.0000\n P P4 1.0 0.952878 0.252042 0.548012 1.0000\n P P5 1.0 0.5480119999999998 0.9528780000000003 0.252042 1.0000\n P P6 1.0 0.25204200000000004 0.5480120000000002 0.9528779999999999 1.0000\n O O1 1.0 0.8900330000000001 0.684245 0.49674599999999985 1.0000\n O O2 1.0 0.684245 0.496746 0.890033 1.0000\n O O3 1.0 0.9380000000000004 0.08899100000000014 0.7402649999999996 1.0000\n O O4 1.0 0.4967459999999998 0.8900330000000006 0.684245 1.0000\n O O5 1.0 0.9840330000000002 0.1900610000000002 0.3928749999999998 1.0000\n O O6 1.0 0.7583209999999998 0.41342100000000004 0.563251 1.0000\n O O7 1.0 0.740265 0.9380000000000002 0.088991 1.0000\n O O8 1.0 0.5632509999999995 0.7583210000000004 0.413421 1.0000\n O O9 1.0 0.8132539999999999 0.6121750000000004 0.005954 1.0000\n O O10 1.0 0.41342100000000004 0.5632510000000003 0.7583209999999998 1.0000\n O O11 1.0 0.9097089999999998 0.2612260000000002 0.05915999999999999 1.0000\n O O12 1.0 0.612176 0.005954000000000033 0.813254 1.0000\n O O13 1.0 0.3928749999999999 0.9840330000000004 0.19006099999999998 1.0000\n O O14 1.0 0.0889910000000002 0.7402650000000001 0.9379999999999996 1.0000\n O O15 1.0 0.5874319999999997 0.44102300000000016 0.241287 1.0000\n O O16 1.0 0.19006100000000015 0.39287500000000003 0.9840329999999997 1.0000\n O O17 1.0 0.44102299999999994 0.241287 0.587432 1.0000\n O O18 1.0 0.2612260000000001 0.0591600000000001 0.9097089999999997 1.0000\n O O19 1.0 0.241287 0.5874320000000001 0.44102299999999983 1.0000\n O O20 1.0 0.005953999999999933 0.8132540000000004 0.6121749999999998 1.0000\n O O21 1.0 0.5026909999999999 0.1127590000000001 0.31227999999999995 1.0000\n O O22 1.0 0.05916000000000003 0.909709 0.2612259999999999 1.0000\n O O23 1.0 0.31228000000000006 0.502691 0.11275899999999998 1.0000\n O O24 1.0 0.11275899999999997 0.31228 0.502691 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Fe3SnP6O24Cl\n_chemical_formula_sum \"Mn2 Fe3 Sn1 P6 O24 Cl1\"\n_cell_length_a 8.67517235\n_cell_length_b 8.67517235\n_cell_length_c 8.67517196\n_cell_angle_alpha 60.15159120999999\n_cell_angle_beta 60.15159120999999\n_cell_angle_gamma 60.15158984000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.9964690000000003 0.9964690000000002 0.9964689999999998 1.0000\n Mn Mn2 1.0 0.5006629999999996 0.5006630000000003 0.500663 1.0000\n Fe Fe1 1.0 0.8539059999999997 0.8539060000000002 0.8539059999999997 1.0000\n Fe Fe2 1.0 0.6465339999999998 0.6465340000000004 0.6465339999999999 1.0000\n Fe Fe3 1.0 0.35458499999999976 0.3545850000000003 0.354585 1.0000\n Sn Sn1 1.0 0.14454399999999998 0.144544 0.144544 1.0000\n P P1 1.0 0.7466149999999998 0.45940600000000015 0.04515399999999998 1.0000\n P P2 1.0 0.45940600000000004 0.04515400000000001 0.746615 1.0000\n P P3 1.0 0.045154 0.7466150000000001 0.4594059999999998 1.0000\n P P4 1.0 0.952878 0.252042 0.548012 1.0000\n P P5 1.0 0.5480119999999998 0.9528780000000003 0.252042 1.0000\n P P6 1.0 0.25204200000000004 0.5480120000000002 0.9528779999999999 1.0000\n O O1 1.0 0.8900330000000001 0.684245 0.49674599999999985 1.0000\n O O2 1.0 0.684245 0.496746 0.890033 1.0000\n O O3 1.0 0.9380000000000004 0.08899100000000014 0.7402649999999996 1.0000\n O O4 1.0 0.4967459999999998 0.8900330000000006 0.684245 1.0000\n O O5 1.0 0.9840330000000002 0.1900610000000002 0.3928749999999998 1.0000\n O O6 1.0 0.7583209999999998 0.41342100000000004 0.563251 1.0000\n O O7 1.0 0.740265 0.9380000000000002 0.088991 1.0000\n O O8 1.0 0.5632509999999995 0.7583210000000004 0.413421 1.0000\n O O9 1.0 0.8132539999999999 0.6121750000000004 0.005954 1.0000\n O O10 1.0 0.41342100000000004 0.5632510000000003 0.7583209999999998 1.0000\n O O11 1.0 0.9097089999999998 0.2612260000000002 0.05915999999999999 1.0000\n O O12 1.0 0.612176 0.005954000000000033 0.813254 1.0000\n O O13 1.0 0.3928749999999999 0.9840330000000004 0.19006099999999998 1.0000\n O O14 1.0 0.0889910000000002 0.7402650000000001 0.9379999999999996 1.0000\n O O15 1.0 0.5874319999999997 0.44102300000000016 0.241287 1.0000\n O O16 1.0 0.19006100000000015 0.39287500000000003 0.9840329999999997 1.0000\n O O17 1.0 0.44102299999999994 0.241287 0.587432 1.0000\n O O18 1.0 0.2612260000000001 0.0591600000000001 0.9097089999999997 1.0000\n O O19 1.0 0.241287 0.5874320000000001 0.44102299999999983 1.0000\n O O20 1.0 0.005953999999999933 0.8132540000000004 0.6121749999999998 1.0000\n O O21 1.0 0.5026909999999999 0.1127590000000001 0.31227999999999995 1.0000\n O O22 1.0 0.05916000000000003 0.909709 0.2612259999999999 1.0000\n O O23 1.0 0.31228000000000006 0.502691 0.11275899999999998 1.0000\n O O24 1.0 0.11275899999999997 0.31228 0.502691 1.0000\n Cl Cl1 1.0 0.8400678619999999 0.34584886000000015 0.05317943799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e924236-0aee-437e-a3f8-f9898ee6916d", "mp_id": "mp-1212478", "action_prompt": "Insert a Li atom in the line between atoms at indices 8 and 1, and the inserted atom must be 1.40 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural H12O8\n_chemical_formula_sum \"H12 O8\"\n_cell_length_a 4.34938881\n_cell_length_b 6.333513859999999\n_cell_length_c 6.33351386\n_cell_angle_alpha 92.43761333\n_cell_angle_beta 108.83358404\n_cell_angle_gamma 108.83358404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.9825980099999999 0.22031652 0.16941446 1.0000\n H H2 1.0 0.01740199000000001 0.7796834799999999 0.8305855400000002 1.0000\n H H3 1.0 0.51740199 0.83058554 0.77968348 1.0000\n H H4 1.0 0.48259800999999997 0.16941446 0.22031652000000002 1.0000\n H H5 1.0 0.57857465 0.4651234 0.75153145 1.0000\n H H6 1.0 0.4214253499999998 0.5348766 0.24846855000000004 1.0000\n H H7 1.0 0.92142535 0.24846855 0.5348766 1.0000\n H H8 1.0 0.07857465000000004 0.75153145 0.4651234 1.0000\n H H9 1.0 0.89206637 0.7215288 0.043414850000000005 1.0000\n H H10 1.0 0.10793363000000004 0.27847120000000003 0.9565851500000001 1.0000\n H H11 1.0 0.60793363 0.95658515 0.2784712 1.0000\n H H12 1.0 0.39206637 0.04341484999999998 0.7215288 1.0000\n O O1 1.0 0.9101187399999999 0.67680627 0.30810197 1.0000\n O O2 1.0 0.08988125999999998 0.32319373 0.6918980300000002 1.0000\n O O3 1.0 0.5898812600000001 0.6918980300000002 0.32319373000000007 1.0000\n O O4 1.0 0.41011874 0.30810197 0.67680627 1.0000\n O O5 1.0 0.81359524 0.71659879 0.8781374600000001 1.0000\n O O6 1.0 0.18640475999999995 0.28340121 0.12186254000000002 1.0000\n O O7 1.0 0.6864047599999997 0.12186254 0.28340121 1.0000\n O O8 1.0 0.31359523999999983 0.87813746 0.7165987900000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H12O8Li\n_chemical_formula_sum \"H12 O8 Li1\"\n_cell_length_a 4.34938881\n_cell_length_b 6.333513859999999\n_cell_length_c 6.33351386\n_cell_angle_alpha 92.43761333\n_cell_angle_beta 108.83358404\n_cell_angle_gamma 108.83358404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.9825980099999999 0.22031652 0.16941446 1.0000\n H H2 1.0 0.01740199000000001 0.7796834799999999 0.8305855400000002 1.0000\n H H3 1.0 0.51740199 0.83058554 0.77968348 1.0000\n H H4 1.0 0.48259800999999997 0.16941446 0.22031652000000002 1.0000\n H H5 1.0 0.57857465 0.4651234 0.75153145 1.0000\n H H6 1.0 0.4214253499999998 0.5348766 0.24846855000000004 1.0000\n H H7 1.0 0.92142535 0.24846855 0.5348766 1.0000\n H H8 1.0 0.07857465000000004 0.75153145 0.4651234 1.0000\n H H9 1.0 0.89206637 0.7215288 0.043414850000000005 1.0000\n H H10 1.0 0.10793363000000004 0.27847120000000003 0.9565851500000001 1.0000\n H H11 1.0 0.60793363 0.95658515 0.2784712 1.0000\n H H12 1.0 0.39206637 0.04341484999999998 0.7215288 1.0000\n O O1 1.0 0.9101187399999999 0.67680627 0.30810197 1.0000\n O O2 1.0 0.08988125999999998 0.32319373 0.6918980300000002 1.0000\n O O3 1.0 0.5898812600000001 0.6918980300000002 0.32319373000000007 1.0000\n O O4 1.0 0.41011874 0.30810197 0.67680627 1.0000\n O O5 1.0 0.81359524 0.71659879 0.8781374600000001 1.0000\n O O6 1.0 0.18640475999999995 0.28340121 0.12186254000000002 1.0000\n O O7 1.0 0.6864047599999997 0.12186254 0.28340121 1.0000\n O O8 1.0 0.31359523999999983 0.87813746 0.7165987900000003 1.0000\n Li Li1 1.0 0.7232561446599999 0.7327526532399999 0.19533879317000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a283a74-45af-4f47-b029-26c392bc12a2", "mp_id": "mp-849612", "action_prompt": "Insert a Ag atom in the line between atoms at indices 27 and 17, and the inserted atom must be 0.88 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe8B8O24\n_chemical_formula_sum \"Li2 Fe8 B8 O24\"\n_cell_length_a 5.257853\n_cell_length_b 5.25818243\n_cell_length_c 20.16227652\n_cell_angle_alpha 89.95562184000002\n_cell_angle_beta 90.19017187000001\n_cell_angle_gamma 119.21702683000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667393 0.640893 0.331701 1.0000\n Li Li2 1.0 0.6431779999999999 0.669108 0.07891900000000002 1.0000\n Fe Fe1 1.0 0.015503000000000008 0.675804 0.188895 1.0000\n Fe Fe2 1.0 0.003950000000000045 0.6749080000000001 0.689556 1.0000\n Fe Fe3 1.0 0.3144779999999999 0.010077 0.06193900000000001 1.0000\n Fe Fe4 1.0 0.32815299999999986 0.99728 0.565542 1.0000\n Fe Fe5 1.0 0.6767509999999999 0.017386000000000002 0.439289 1.0000\n Fe Fe6 1.0 0.674277 0.002937 0.9395160000000001 1.0000\n Fe Fe7 1.0 0.006943 0.314899 0.312746 1.0000\n Fe Fe8 1.0 0.998174 0.325218 0.814488 1.0000\n B B1 1.0 0.9959869999999998 0.34120400000000006 0.063836 1.0000\n B B2 1.0 0.9987719999999999 0.337934 0.564516 1.0000\n B B3 1.0 0.670734 0.01065 0.18672200000000005 1.0000\n B B4 1.0 0.664382 0.004944 0.688784 1.0000\n B B5 1.0 0.33552500000000013 0.9951120000000001 0.314247 1.0000\n B B6 1.0 0.34197599999999995 0.997359 0.8136660000000002 1.0000\n B B7 1.0 0.010308000000000015 0.669528 0.438296 1.0000\n B B8 1.0 0.004080000000000005 0.664826 0.937837 1.0000\n O O1 1.0 0.885356 0.273714 0.21187400000000006 1.0000\n O O2 1.0 0.8745939999999999 0.270695 0.71559 1.0000\n O O3 1.0 0.7438469999999999 0.090628 0.040852 1.0000\n O O4 1.0 0.96677 0.579494 0.086619 1.0000\n O O5 1.0 0.731994 0.12338800000000001 0.538081 1.0000\n O O6 1.0 0.010899000000000006 0.594339 0.588349 1.0000\n O O7 1.0 0.40277 0.980002 0.16814100000000004 1.0000\n O O8 1.0 0.786241 0.726252 0.42816100000000007 1.0000\n O O9 1.0 0.40617600000000004 0.989405 0.664425 1.0000\n O O10 1.0 0.764523 0.699715 0.9406470000000001 1.0000\n O O11 1.0 0.7191839999999999 0.778785 0.17870000000000003 1.0000\n O O12 1.0 0.7089899999999999 0.7732000000000001 0.6861730000000001 1.0000\n O O13 1.0 0.35142400000000007 0.26012100000000005 0.315983 1.0000\n O O14 1.0 0.294381 0.22765200000000002 0.815797 1.0000\n O O15 1.0 0.259025 0.353476 0.064873 1.0000\n O O16 1.0 0.572551 0.9632080000000001 0.33751000000000003 1.0000\n O O17 1.0 0.23203099999999993 0.295045 0.566223 1.0000\n O O18 1.0 0.599266 0.010281 0.837045 1.0000\n O O19 1.0 0.982897 0.4058200000000001 0.417344 1.0000\n O O20 1.0 0.982568 0.4026 0.914544 1.0000\n O O21 1.0 0.2723339999999999 0.8780800000000001 0.466664 1.0000\n O O22 1.0 0.27267899999999995 0.881902 0.96012 1.0000\n O O23 1.0 0.083425 0.745418 0.2911230000000001 1.0000\n O O24 1.0 0.12917599999999996 0.730382 0.786829 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe8B8O24Ag\n_chemical_formula_sum \"Li2 Fe8 B8 O24 Ag1\"\n_cell_length_a 5.257853\n_cell_length_b 5.25818243\n_cell_length_c 20.16227652\n_cell_angle_alpha 89.95562184000002\n_cell_angle_beta 90.19017187000001\n_cell_angle_gamma 119.21702683000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.667393 0.640893 0.331701 1.0000\n Li Li2 1.0 0.6431779999999999 0.669108 0.07891900000000002 1.0000\n Fe Fe1 1.0 0.015503000000000008 0.675804 0.188895 1.0000\n Fe Fe2 1.0 0.003950000000000045 0.6749080000000001 0.689556 1.0000\n Fe Fe3 1.0 0.3144779999999999 0.010077 0.06193900000000001 1.0000\n Fe Fe4 1.0 0.32815299999999986 0.99728 0.565542 1.0000\n Fe Fe5 1.0 0.6767509999999999 0.017386000000000002 0.439289 1.0000\n Fe Fe6 1.0 0.674277 0.002937 0.9395160000000001 1.0000\n Fe Fe7 1.0 0.006943 0.314899 0.312746 1.0000\n Fe Fe8 1.0 0.998174 0.325218 0.814488 1.0000\n B B1 1.0 0.9959869999999998 0.34120400000000006 0.063836 1.0000\n B B2 1.0 0.9987719999999999 0.337934 0.564516 1.0000\n B B3 1.0 0.670734 0.01065 0.18672200000000005 1.0000\n B B4 1.0 0.664382 0.004944 0.688784 1.0000\n B B5 1.0 0.33552500000000013 0.9951120000000001 0.314247 1.0000\n B B6 1.0 0.34197599999999995 0.997359 0.8136660000000002 1.0000\n B B7 1.0 0.010308000000000015 0.669528 0.438296 1.0000\n B B8 1.0 0.004080000000000005 0.664826 0.937837 1.0000\n O O1 1.0 0.885356 0.273714 0.21187400000000006 1.0000\n O O2 1.0 0.8745939999999999 0.270695 0.71559 1.0000\n O O3 1.0 0.7438469999999999 0.090628 0.040852 1.0000\n O O4 1.0 0.96677 0.579494 0.086619 1.0000\n O O5 1.0 0.731994 0.12338800000000001 0.538081 1.0000\n O O6 1.0 0.010899000000000006 0.594339 0.588349 1.0000\n O O7 1.0 0.40277 0.980002 0.16814100000000004 1.0000\n O O8 1.0 0.786241 0.726252 0.42816100000000007 1.0000\n O O9 1.0 0.40617600000000004 0.989405 0.664425 1.0000\n O O10 1.0 0.764523 0.699715 0.9406470000000001 1.0000\n O O11 1.0 0.7191839999999999 0.778785 0.17870000000000003 1.0000\n O O12 1.0 0.7089899999999999 0.7732000000000001 0.6861730000000001 1.0000\n O O13 1.0 0.35142400000000007 0.26012100000000005 0.315983 1.0000\n O O14 1.0 0.294381 0.22765200000000002 0.815797 1.0000\n O O15 1.0 0.259025 0.353476 0.064873 1.0000\n O O16 1.0 0.572551 0.9632080000000001 0.33751000000000003 1.0000\n O O17 1.0 0.23203099999999993 0.295045 0.566223 1.0000\n O O18 1.0 0.599266 0.010281 0.837045 1.0000\n O O19 1.0 0.982897 0.4058200000000001 0.417344 1.0000\n O O20 1.0 0.982568 0.4026 0.914544 1.0000\n O O21 1.0 0.2723339999999999 0.8780800000000001 0.466664 1.0000\n O O22 1.0 0.27267899999999995 0.881902 0.96012 1.0000\n O O23 1.0 0.083425 0.745418 0.2911230000000001 1.0000\n O O24 1.0 0.12917599999999996 0.730382 0.786829 1.0000\n Ag Ag1 1.0 0.5926628820000001 0.6918300860000001 0.9400119400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fb3ed3c-8d0a-4884-b299-efdcf8cda9ae", "mp_id": "mp-1239141", "action_prompt": "Insert a Db atom in the line between atoms at indices 10 and 11, and the inserted atom must be 0.95 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16\"\n_cell_length_a 12.195021\n_cell_length_b 5.74575\n_cell_length_c 8.92965446\n_cell_angle_alpha 50.87768145\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ta Ta2 1.0 0.0 1.5458006695385723e-16 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999983 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.751877 0.22889299999999993 0.762478 1.0000\n Cr Cr4 1.0 0.24812299999999998 0.771107 0.23752199999999998 1.0000\n Cr Cr5 1.0 0.748123 0.22889300000000004 0.262478 1.0000\n Cr Cr6 1.0 0.251877 0.771107 0.737522 1.0000\n Cu Cu1 1.0 0.914997 0.85218 0.256488 1.0000\n Cu Cu2 1.0 0.085003 0.14782000000000034 0.7435119999999996 1.0000\n Cu Cu3 1.0 0.585003 0.8521800000000004 0.7564879999999999 1.0000\n Cu Cu4 1.0 0.414997 0.1478200000000001 0.24351199999999992 1.0000\n S S1 1.0 0.8302299999999999 0.273776 0.999927 1.0000\n S S2 1.0 0.16977 0.726224 7.3e-05 1.0000\n S S3 1.0 0.670879 0.7477179999999999 0.015979 1.0000\n S S4 1.0 0.329121 0.252282 0.984021 1.0000\n S S5 1.0 0.33023 0.726224 0.500073 1.0000\n S S6 1.0 0.66977 0.27377600000000013 0.4999269999999999 1.0000\n S S7 1.0 0.170879 0.2522820000000002 0.4840209999999998 1.0000\n S S8 1.0 0.829121 0.7477179999999999 0.515979 1.0000\n S S9 1.0 0.913594 0.990561 0.756987 1.0000\n S S10 1.0 0.086406 0.009439000000000058 0.24301299999999995 1.0000\n S S11 1.0 0.586406 0.990561 0.256987 1.0000\n S S12 1.0 0.413594 0.009438999999999942 0.743013 1.0000\n S S13 1.0 0.912627 0.47557199999999994 0.24828099999999997 1.0000\n S S14 1.0 0.087373 0.5244280000000001 0.7517189999999997 1.0000\n S S15 1.0 0.587373 0.47557199999999994 0.7482809999999999 1.0000\n S S16 1.0 0.4126269999999999 0.5244280000000001 0.25171899999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16Db\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16 Db1\"\n_cell_length_a 12.195021\n_cell_length_b 5.74575\n_cell_length_c 8.92965446\n_cell_angle_alpha 50.87768145\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ta Ta2 1.0 0.0 1.5458006695385723e-16 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999983 0.0 1.0000\n Cr Cr2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr3 1.0 0.751877 0.22889299999999993 0.762478 1.0000\n Cr Cr4 1.0 0.24812299999999998 0.771107 0.23752199999999998 1.0000\n Cr Cr5 1.0 0.748123 0.22889300000000004 0.262478 1.0000\n Cr Cr6 1.0 0.251877 0.771107 0.737522 1.0000\n Cu Cu1 1.0 0.914997 0.85218 0.256488 1.0000\n Cu Cu2 1.0 0.085003 0.14782000000000034 0.7435119999999996 1.0000\n Cu Cu3 1.0 0.585003 0.8521800000000004 0.7564879999999999 1.0000\n Cu Cu4 1.0 0.414997 0.1478200000000001 0.24351199999999992 1.0000\n S S1 1.0 0.8302299999999999 0.273776 0.999927 1.0000\n S S2 1.0 0.16977 0.726224 7.3e-05 1.0000\n S S3 1.0 0.670879 0.7477179999999999 0.015979 1.0000\n S S4 1.0 0.329121 0.252282 0.984021 1.0000\n S S5 1.0 0.33023 0.726224 0.500073 1.0000\n S S6 1.0 0.66977 0.27377600000000013 0.4999269999999999 1.0000\n S S7 1.0 0.170879 0.2522820000000002 0.4840209999999998 1.0000\n S S8 1.0 0.829121 0.7477179999999999 0.515979 1.0000\n S S9 1.0 0.913594 0.990561 0.756987 1.0000\n S S10 1.0 0.086406 0.009439000000000058 0.24301299999999995 1.0000\n S S11 1.0 0.586406 0.990561 0.256987 1.0000\n S S12 1.0 0.413594 0.009438999999999942 0.743013 1.0000\n S S13 1.0 0.912627 0.47557199999999994 0.24828099999999997 1.0000\n S S14 1.0 0.087373 0.5244280000000001 0.7517189999999997 1.0000\n S S15 1.0 0.587373 0.47557199999999994 0.7482809999999999 1.0000\n S S16 1.0 0.4126269999999999 0.5244280000000001 0.25171899999999997 1.0000\n Db Db1 1.0 0.564942292 0.7690655200000004 0.6959568319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a5045ba-bb5c-439e-aaeb-160c79b9424a", "mp_id": "mp-1193190", "action_prompt": "Insert a U atom in the line between atoms at indices 0 and 25, and the inserted atom must be 4.28 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cr6O18\n_chemical_formula_sum \"K4 Cr6 O18\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cr6O18U\n_chemical_formula_sum \"K4 Cr6 O18 U1\"\n_cell_length_a 6.003451\n_cell_length_b 8.22584406\n_cell_length_c 9.46242053\n_cell_angle_alpha 114.70555641999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.17050400000000002 0.084211 1.0000\n K K2 1.0 0.25 0.829496 0.915789 1.0000\n K K3 1.0 0.75 0.768703 0.252216 1.0000\n K K4 1.0 0.25 0.2312970000000001 0.7477840000000002 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr2 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.25 0.460272 0.17639200000000002 1.0000\n Cr Cr4 1.0 0.75 0.539728 0.823608 1.0000\n Cr Cr5 1.0 0.25 0.07402999999999996 0.330232 1.0000\n Cr Cr6 1.0 0.75 0.92597 0.669768 1.0000\n O O1 1.0 0.47906699999999997 0.5087289999999997 0.293873 1.0000\n O O2 1.0 0.9790669999999998 0.49127100000000007 0.706127 1.0000\n O O3 1.0 0.520933 0.49127100000000007 0.706127 1.0000\n O O4 1.0 0.020933 0.5087289999999997 0.293873 1.0000\n O O5 1.0 0.25 0.3143 0.4413920000000002 1.0000\n O O6 1.0 0.75 0.6857 0.558608 1.0000\n O O7 1.0 0.75 0.353332 0.433114 1.0000\n O O8 1.0 0.25 0.646668 0.566886 1.0000\n O O9 1.0 0.25 0.24850600000000003 0.05819400000000001 1.0000\n O O10 1.0 0.75 0.7514939999999999 0.9418059999999999 1.0000\n O O11 1.0 0.25 0.57863 0.07525100000000003 1.0000\n O O12 1.0 0.75 0.42136999999999986 0.924749 1.0000\n O O13 1.0 0.47009199999999995 0.011839 0.218693 1.0000\n O O14 1.0 0.9700919999999998 0.988161 0.781307 1.0000\n O O15 1.0 0.529908 0.988161 0.781307 1.0000\n O O16 1.0 0.029908 0.011839 0.218693 1.0000\n O O17 1.0 0.25 0.9731279999999999 0.445215 1.0000\n O O18 1.0 0.75 0.02687200000000001 0.554785 1.0000\n U U1 1.0 0.11271857999999994 0.03008547499999999 0.20322757 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2f60045-bbd2-42c6-bca4-c1ee6be7d203", "mp_id": "mp-12885", "action_prompt": "Insert a Dy atom in the line between atoms at indices 10 and 8, and the inserted atom must be 7.53 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaAl2Sb2O7\n_chemical_formula_sum \"Ba1 Al2 Sb2 O7\"\n_cell_length_a 8.76911051\n_cell_length_b 8.76911051\n_cell_length_c 8.769110309999999\n_cell_angle_alpha 36.630989769999985\n_cell_angle_beta 36.63098976999998\n_cell_angle_gamma 36.63098980000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Al Al1 1.0 0.9293149999999999 0.9293150000000001 0.929315 1.0000\n Al Al2 1.0 0.07068499999999998 0.070685 0.070685 1.0000\n Sb Sb1 1.0 0.7207149999999999 0.720715 0.720715 1.0000\n Sb Sb2 1.0 0.27928499999999995 0.27928500000000006 0.279285 1.0000\n O O1 1.0 0.9753310000000001 0.57123 0.16209300000000001 1.0000\n O O2 1.0 0.16209300000000004 0.975331 0.57123 1.0000\n O O3 1.0 0.5712300000000003 0.16209300000000004 0.975331 1.0000\n O O4 1.0 0.024669000000000097 0.837907 0.42877 1.0000\n O O5 1.0 0.42877 0.024668999999999913 0.8379070000000001 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.837907 0.42877 0.024669 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaAl2Sb2O7Dy\n_chemical_formula_sum \"Ba1 Al2 Sb2 O7 Dy1\"\n_cell_length_a 8.76911051\n_cell_length_b 8.76911051\n_cell_length_c 8.769110309999999\n_cell_angle_alpha 36.630989769999985\n_cell_angle_beta 36.63098976999998\n_cell_angle_gamma 36.63098980000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Al Al1 1.0 0.9293149999999999 0.9293150000000001 0.929315 1.0000\n Al Al2 1.0 0.07068499999999998 0.070685 0.070685 1.0000\n Sb Sb1 1.0 0.7207149999999999 0.720715 0.720715 1.0000\n Sb Sb2 1.0 0.27928499999999995 0.27928500000000006 0.279285 1.0000\n O O1 1.0 0.9753310000000001 0.57123 0.16209300000000001 1.0000\n O O2 1.0 0.16209300000000004 0.975331 0.57123 1.0000\n O O3 1.0 0.5712300000000003 0.16209300000000004 0.975331 1.0000\n O O4 1.0 0.024669000000000097 0.837907 0.42877 1.0000\n O O5 1.0 0.42877 0.024668999999999913 0.8379070000000001 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.837907 0.42877 0.024669 1.0000\n Dy Dy1 1.0 0.01721896200000003 0.5848590859999999 0.29928146 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e89c5667-c445-4a8e-9c1d-172d8eb53183", "mp_id": "mp-1073523", "action_prompt": "Insert a Nh atom in the line between atoms at indices 6 and 0, and the inserted atom must be 2.14 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Si8\n_chemical_formula_sum \"Mg4 Si8\"\n_cell_length_a 3.794989\n_cell_length_b 6.05673\n_cell_length_c 10.43074686\n_cell_angle_alpha 77.46139383\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9271900000000001 0.095844 1.0000\n Mg Mg2 1.0 0.0 0.6698900000000001 0.878212 1.0000\n Mg Mg3 1.0 0.0 0.941244 0.581914 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.355938 0.423526 1.0000\n Si Si1 1.0 0.0 0.12121800000000003 0.843233 1.0000\n Si Si2 1.0 0.49999999999999994 0.47866000000000003 0.087404 1.0000\n Si Si3 1.0 0.49999999999999994 0.822353 0.39816000000000007 1.0000\n Si Si4 1.0 0.49999999999999994 0.5928270000000002 0.662599 1.0000\n Si Si5 1.0 0.0 0.40401500000000007 0.224268 1.0000\n Si Si6 1.0 0.49999999999999994 0.31947600000000004 0.8969229999999999 1.0000\n Si Si7 1.0 0.0 0.3666900000000002 0.62318 1.0000\n Si Si8 1.0 0.0 0.0008100000000000073 0.284477 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Si8Nh\n_chemical_formula_sum \"Mg4 Si8 Nh1\"\n_cell_length_a 3.794989\n_cell_length_b 6.05673\n_cell_length_c 10.43074686\n_cell_angle_alpha 77.46139383\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9271900000000001 0.095844 1.0000\n Mg Mg2 1.0 0.0 0.6698900000000001 0.878212 1.0000\n Mg Mg3 1.0 0.0 0.941244 0.581914 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.355938 0.423526 1.0000\n Si Si1 1.0 0.0 0.12121800000000003 0.843233 1.0000\n Si Si2 1.0 0.49999999999999994 0.47866000000000003 0.087404 1.0000\n Si Si3 1.0 0.49999999999999994 0.822353 0.39816000000000007 1.0000\n Si Si4 1.0 0.49999999999999994 0.5928270000000002 0.662599 1.0000\n Si Si5 1.0 0.0 0.40401500000000007 0.224268 1.0000\n Si Si6 1.0 0.49999999999999994 0.31947600000000004 0.8969229999999999 1.0000\n Si Si7 1.0 0.0 0.3666900000000002 0.62318 1.0000\n Si Si8 1.0 0.0 0.0008100000000000073 0.284477 1.0000\n Nh Nh1 1.0 0.49999999999999994 0.895214715 0.18805038000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ff0a9d7-c678-4b78-8159-3c21f992987a", "mp_id": "mp-1518567", "action_prompt": "Insert a Li atom in the line between atoms at indices 21 and 1, and the inserted atom must be 2.16 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Tb4Eu4W4O24\n_chemical_formula_sum \"Sr4 Tb4 Eu4 W4 O24\"\n_cell_length_a 8.33102937\n_cell_length_b 8.4305669\n_cell_length_c 8.39115779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.7497686099999996 0.74988674 0.75007947 1.0000\n Tb Tb2 1.0 0.25023139 0.25011326 0.75007947 1.0000\n Tb Tb3 1.0 0.25023139 0.74988674 0.24992053000000003 1.0000\n Tb Tb4 1.0 0.7497686099999996 0.25011326 0.24992053000000003 1.0000\n Eu Eu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.0 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W1 1.0 0.25041591 0.24965469 0.24996025 1.0000\n W W2 1.0 0.74958409 0.75034531 0.24996025 1.0000\n W W3 1.0 0.74958409 0.24965469 0.7500397500000001 1.0000\n W W4 1.0 0.25041591 0.75034531 0.7500397500000001 1.0000\n O O1 1.0 0.01681624 0.20881225 0.28630479 1.0000\n O O2 1.0 0.9831837599999999 0.79118775 0.28630479 1.0000\n O O3 1.0 0.9831837599999999 0.20881225 0.71369521 1.0000\n O O4 1.0 0.01681624 0.79118775 0.71369521 1.0000\n O O5 1.0 0.28579719 0.01292832 0.20863524 1.0000\n O O6 1.0 0.28579719 0.98707168 0.79136476 1.0000\n O O7 1.0 0.7142028099999996 0.98707168 0.20863524 1.0000\n O O8 1.0 0.7142028099999996 0.01292832 0.79136476 1.0000\n O O9 1.0 0.2103374 0.284131 0.01480379 1.0000\n O O10 1.0 0.7896625999999997 0.284131 0.98519621 1.0000\n O O11 1.0 0.2103374 0.715869 0.98519621 1.0000\n O O12 1.0 0.7896625999999997 0.715869 0.01480379 1.0000\n O O13 1.0 0.48354393 0.29082425 0.21347158 1.0000\n O O14 1.0 0.51645607 0.70917575 0.21347158 1.0000\n O O15 1.0 0.51645607 0.29082425 0.78652842 1.0000\n O O16 1.0 0.48354393 0.70917575 0.78652842 1.0000\n O O17 1.0 0.21644462 0.48692263 0.29115318 1.0000\n O O18 1.0 0.21644462 0.51307737 0.70884682 1.0000\n O O19 1.0 0.78355538 0.51307737 0.29115318 1.0000\n O O20 1.0 0.78355538 0.48692263 0.70884682 1.0000\n O O21 1.0 0.29134475 0.21363614 0.4846068700000001 1.0000\n O O22 1.0 0.70865525 0.21363614 0.51539313 1.0000\n O O23 1.0 0.29134475 0.78636386 0.51539313 1.0000\n O O24 1.0 0.70865525 0.78636386 0.4846068700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Tb4Eu4W4O24Li\n_chemical_formula_sum \"Sr4 Tb4 Eu4 W4 O24 Li1\"\n_cell_length_a 8.33102937\n_cell_length_b 8.4305669\n_cell_length_c 8.39115779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Tb Tb1 1.0 0.7497686099999996 0.74988674 0.75007947 1.0000\n Tb Tb2 1.0 0.25023139 0.25011326 0.75007947 1.0000\n Tb Tb3 1.0 0.25023139 0.74988674 0.24992053000000003 1.0000\n Tb Tb4 1.0 0.7497686099999996 0.25011326 0.24992053000000003 1.0000\n Eu Eu1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Eu Eu3 1.0 0.0 0.0 0.0 1.0000\n Eu Eu4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n W W1 1.0 0.25041591 0.24965469 0.24996025 1.0000\n W W2 1.0 0.74958409 0.75034531 0.24996025 1.0000\n W W3 1.0 0.74958409 0.24965469 0.7500397500000001 1.0000\n W W4 1.0 0.25041591 0.75034531 0.7500397500000001 1.0000\n O O1 1.0 0.01681624 0.20881225 0.28630479 1.0000\n O O2 1.0 0.9831837599999999 0.79118775 0.28630479 1.0000\n O O3 1.0 0.9831837599999999 0.20881225 0.71369521 1.0000\n O O4 1.0 0.01681624 0.79118775 0.71369521 1.0000\n O O5 1.0 0.28579719 0.01292832 0.20863524 1.0000\n O O6 1.0 0.28579719 0.98707168 0.79136476 1.0000\n O O7 1.0 0.7142028099999996 0.98707168 0.20863524 1.0000\n O O8 1.0 0.7142028099999996 0.01292832 0.79136476 1.0000\n O O9 1.0 0.2103374 0.284131 0.01480379 1.0000\n O O10 1.0 0.7896625999999997 0.284131 0.98519621 1.0000\n O O11 1.0 0.2103374 0.715869 0.98519621 1.0000\n O O12 1.0 0.7896625999999997 0.715869 0.01480379 1.0000\n O O13 1.0 0.48354393 0.29082425 0.21347158 1.0000\n O O14 1.0 0.51645607 0.70917575 0.21347158 1.0000\n O O15 1.0 0.51645607 0.29082425 0.78652842 1.0000\n O O16 1.0 0.48354393 0.70917575 0.78652842 1.0000\n O O17 1.0 0.21644462 0.48692263 0.29115318 1.0000\n O O18 1.0 0.21644462 0.51307737 0.70884682 1.0000\n O O19 1.0 0.78355538 0.51307737 0.29115318 1.0000\n O O20 1.0 0.78355538 0.48692263 0.70884682 1.0000\n O O21 1.0 0.29134475 0.21363614 0.4846068700000001 1.0000\n O O22 1.0 0.70865525 0.21363614 0.51539313 1.0000\n O O23 1.0 0.29134475 0.78636386 0.51539313 1.0000\n O O24 1.0 0.70865525 0.78636386 0.4846068700000001 1.0000\n Li Li1 1.0 0.34363194869999997 0.8555623264 0.5776962748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5dfeb538-58ce-4cfc-b3b7-be5313dd3793", "mp_id": "mp-755794", "action_prompt": "Insert a Hs atom in the line between atoms at indices 0 and 6, and the inserted atom must be 0.73 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6Lu2O6\n_chemical_formula_sum \"Rb6 Lu2 O6\"\n_cell_length_a 7.14217626\n_cell_length_b 7.14217626\n_cell_length_c 7.11319529\n_cell_angle_alpha 84.73786824\n_cell_angle_beta 84.73786824\n_cell_angle_gamma 115.62216469\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7974728800000002 0.20252711999999998 0.5 1.0000\n Rb Rb2 1.0 0.7390546800000003 0.26094532 0.0 1.0000\n Rb Rb3 1.0 0.63620208 0.63620208 0.64280608 1.0000\n Rb Rb4 1.0 0.36379792000000005 0.36379792 0.35719392 1.0000\n Rb Rb5 1.0 0.26094532 0.73905468 0.0 1.0000\n Rb Rb6 1.0 0.20252712 0.79747288 0.5 1.0000\n Lu Lu1 1.0 0.8254702400000004 0.82547024 0.14827631 1.0000\n Lu Lu2 1.0 0.17452976000000014 0.17452975999999998 0.8517236900000001 1.0000\n O O1 1.0 0.83584521 0.55938833 0.26781853 1.0000\n O O2 1.0 0.8989572700000005 0.8989572700000004 0.8461658400000002 1.0000\n O O3 1.0 0.4406116699999999 0.16415478999999994 0.7321814700000003 1.0000\n O O4 1.0 0.5593883300000002 0.8358452100000002 0.26781853 1.0000\n O O5 1.0 0.10104272999999998 0.10104272999999997 0.15383416000000005 1.0000\n O O6 1.0 0.16415479000000002 0.44061167000000007 0.7321814700000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6Lu2O6Hs\n_chemical_formula_sum \"Rb6 Lu2 O6 Hs1\"\n_cell_length_a 7.14217626\n_cell_length_b 7.14217626\n_cell_length_c 7.11319529\n_cell_angle_alpha 84.73786824\n_cell_angle_beta 84.73786824\n_cell_angle_gamma 115.62216469\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.7974728800000002 0.20252711999999998 0.5 1.0000\n Rb Rb2 1.0 0.7390546800000003 0.26094532 0.0 1.0000\n Rb Rb3 1.0 0.63620208 0.63620208 0.64280608 1.0000\n Rb Rb4 1.0 0.36379792000000005 0.36379792 0.35719392 1.0000\n Rb Rb5 1.0 0.26094532 0.73905468 0.0 1.0000\n Rb Rb6 1.0 0.20252712 0.79747288 0.5 1.0000\n Lu Lu1 1.0 0.8254702400000004 0.82547024 0.14827631 1.0000\n Lu Lu2 1.0 0.17452976000000014 0.17452975999999998 0.8517236900000001 1.0000\n O O1 1.0 0.83584521 0.55938833 0.26781853 1.0000\n O O2 1.0 0.8989572700000005 0.8989572700000004 0.8461658400000002 1.0000\n O O3 1.0 0.4406116699999999 0.16415478999999994 0.7321814700000003 1.0000\n O O4 1.0 0.5593883300000002 0.8358452100000002 0.26781853 1.0000\n O O5 1.0 0.10104272999999998 0.10104272999999997 0.15383416000000005 1.0000\n O O6 1.0 0.16415479000000002 0.44061167000000007 0.7321814700000003 1.0000\n Hs Hs1 1.0 0.8017004813600003 0.29659153112 0.44688972280999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b24a568-e4f0-4e41-b95e-5adea0fd9700", "mp_id": "mp-1176342", "action_prompt": "Insert a Bi atom in the line between atoms at indices 19 and 0, and the inserted atom must be 3.39 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6V6O16\n_chemical_formula_sum \"Na6 V6 O16\"\n_cell_length_a 5.62345902\n_cell_length_b 8.89571282\n_cell_length_c 8.89954048\n_cell_angle_alpha 66.411656\n_cell_angle_beta 71.59105578\n_cell_angle_gamma 71.57284011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.500556 0.500388 0.499746 1.0000\n Na Na2 1.0 0.9997230000000004 0.99951 0.000385 1.0000\n Na Na3 1.0 0.8311070000000006 0.5021560000000002 0.83578 1.0000\n Na Na4 1.0 0.331146 0.001808999999999999 0.336303 1.0000\n Na Na5 1.0 0.16882699999999995 0.4981840000000001 0.163713 1.0000\n Na Na6 1.0 0.6688770000000006 0.997808 0.66425 1.0000\n V V1 1.0 0.24994500000000014 0.750005 0.7499989999999996 1.0000\n V V2 1.0 0.74998 0.24998400000000004 0.249984 1.0000\n V V3 1.0 0.612948 0.720201 0.053463 1.0000\n V V4 1.0 0.11337200000000001 0.220077 0.553288 1.0000\n V V5 1.0 0.38659200000000005 0.2799380000000001 0.946665 1.0000\n V V6 1.0 0.8869649999999999 0.779803 0.446569 1.0000\n O O1 1.0 0.991906 0.342104 0.674947 1.0000\n O O2 1.0 0.49074600000000007 0.842509 0.174939 1.0000\n O O3 1.0 0.009077999999999973 0.657464 0.325116 1.0000\n O O4 1.0 0.5079489999999999 0.15801 0.824912 1.0000\n O O5 1.0 0.4099370000000001 0.75525 0.921531 1.0000\n O O6 1.0 0.9102269999999999 0.255312 0.421446 1.0000\n O O7 1.0 0.6609700000000002 0.504691 0.172697 1.0000\n O O8 1.0 0.16160000000000005 0.00425200000000001 0.672335 1.0000\n O O9 1.0 0.08688900000000002 0.244991 0.078564 1.0000\n O O10 1.0 0.587501 0.744172 0.578439 1.0000\n O O11 1.0 0.9123500000000004 0.7559000000000001 0.921617 1.0000\n O O12 1.0 0.4130740000000003 0.254931 0.421384 1.0000\n O O13 1.0 0.33824899999999997 0.49577900000000014 0.827698 1.0000\n O O14 1.0 0.8389989999999999 0.99535 0.32721799999999984 1.0000\n O O15 1.0 0.589896 0.244681 0.07846099999999996 1.0000\n O O16 1.0 0.08998899999999985 0.7447460000000004 0.578553 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6V6O16Bi\n_chemical_formula_sum \"Na6 V6 O16 Bi1\"\n_cell_length_a 5.62345902\n_cell_length_b 8.89571282\n_cell_length_c 8.89954048\n_cell_angle_alpha 66.411656\n_cell_angle_beta 71.59105578\n_cell_angle_gamma 71.57284011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.500556 0.500388 0.499746 1.0000\n Na Na2 1.0 0.9997230000000004 0.99951 0.000385 1.0000\n Na Na3 1.0 0.8311070000000006 0.5021560000000002 0.83578 1.0000\n Na Na4 1.0 0.331146 0.001808999999999999 0.336303 1.0000\n Na Na5 1.0 0.16882699999999995 0.4981840000000001 0.163713 1.0000\n Na Na6 1.0 0.6688770000000006 0.997808 0.66425 1.0000\n V V1 1.0 0.24994500000000014 0.750005 0.7499989999999996 1.0000\n V V2 1.0 0.74998 0.24998400000000004 0.249984 1.0000\n V V3 1.0 0.612948 0.720201 0.053463 1.0000\n V V4 1.0 0.11337200000000001 0.220077 0.553288 1.0000\n V V5 1.0 0.38659200000000005 0.2799380000000001 0.946665 1.0000\n V V6 1.0 0.8869649999999999 0.779803 0.446569 1.0000\n O O1 1.0 0.991906 0.342104 0.674947 1.0000\n O O2 1.0 0.49074600000000007 0.842509 0.174939 1.0000\n O O3 1.0 0.009077999999999973 0.657464 0.325116 1.0000\n O O4 1.0 0.5079489999999999 0.15801 0.824912 1.0000\n O O5 1.0 0.4099370000000001 0.75525 0.921531 1.0000\n O O6 1.0 0.9102269999999999 0.255312 0.421446 1.0000\n O O7 1.0 0.6609700000000002 0.504691 0.172697 1.0000\n O O8 1.0 0.16160000000000005 0.00425200000000001 0.672335 1.0000\n O O9 1.0 0.08688900000000002 0.244991 0.078564 1.0000\n O O10 1.0 0.587501 0.744172 0.578439 1.0000\n O O11 1.0 0.9123500000000004 0.7559000000000001 0.921617 1.0000\n O O12 1.0 0.4130740000000003 0.254931 0.421384 1.0000\n O O13 1.0 0.33824899999999997 0.49577900000000014 0.827698 1.0000\n O O14 1.0 0.8389989999999999 0.99535 0.32721799999999984 1.0000\n O O15 1.0 0.589896 0.244681 0.07846099999999996 1.0000\n O O16 1.0 0.08998899999999985 0.7447460000000004 0.578553 1.0000\n Bi Bi1 1.0 0.3988692 0.35154719999999995 0.5515227 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2256470b-8b2e-4dbc-bacb-18e7a88d36aa", "mp_id": "mp-695906", "action_prompt": "Insert a Mt atom in the line between atoms at indices 26 and 67, and the inserted atom must be 2.21 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Sm4H32S8O48\n_chemical_formula_sum \"Rb4 Sm4 H32 S8 O48\"\n_cell_length_a 19.144285\n_cell_length_b 6.707746\n_cell_length_c 8.65922892\n_cell_angle_alpha 84.18823872\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.718242 0.3513950000000002 0.6192 1.0000\n Rb Rb2 1.0 0.21824200000000002 0.6486050000000001 0.8808 1.0000\n Rb Rb3 1.0 0.281758 0.6486050000000001 0.3807999999999999 1.0000\n Rb Rb4 1.0 0.781758 0.3513950000000002 0.11919999999999999 1.0000\n Sm Sm1 1.0 0.621858 0.8455030000000003 0.283198 1.0000\n Sm Sm2 1.0 0.121858 0.15449700000000008 0.216802 1.0000\n Sm Sm3 1.0 0.378142 0.15449700000000008 0.7168019999999998 1.0000\n Sm Sm4 1.0 0.8781420000000001 0.8455030000000003 0.783198 1.0000\n H H1 1.0 0.907876 0.865893 0.442092 1.0000\n H H2 1.0 0.40787600000000007 0.13410700000000003 0.057908 1.0000\n H H3 1.0 0.092124 0.1341070000000001 0.557908 1.0000\n H H4 1.0 0.592124 0.865893 0.9420919999999999 1.0000\n H H5 1.0 0.9771130000000001 0.752593 0.48782099999999995 1.0000\n H H6 1.0 0.47711300000000006 0.24740700000000007 0.012179 1.0000\n H H7 1.0 0.022887 0.24740700000000007 0.512179 1.0000\n H H8 1.0 0.522887 0.752593 0.987821 1.0000\n H H9 1.0 0.637134 0.80985 0.646408 1.0000\n H H10 1.0 0.137134 0.19015000000000007 0.853592 1.0000\n H H11 1.0 0.362866 0.19015000000000004 0.35359199999999996 1.0000\n H H12 1.0 0.8628660000000001 0.80985 0.146408 1.0000\n H H13 1.0 0.567935 0.702835 0.610371 1.0000\n H H14 1.0 0.067935 0.297165 0.8896289999999998 1.0000\n H H15 1.0 0.432065 0.297165 0.389629 1.0000\n H H16 1.0 0.932065 0.702835 0.110371 1.0000\n H H17 1.0 0.603245 0.301032 0.946992 1.0000\n H H18 1.0 0.103245 0.698968 0.553008 1.0000\n H H19 1.0 0.396755 0.698968 0.053008 1.0000\n H H20 1.0 0.8967550000000001 0.301032 0.446992 1.0000\n H H21 1.0 0.570383 0.48000800000000016 0.836949 1.0000\n H H22 1.0 0.070383 0.519992 0.663051 1.0000\n H H23 1.0 0.4296170000000001 0.519992 0.163051 1.0000\n H H24 1.0 0.9296170000000001 0.48000800000000016 0.3369489999999999 1.0000\n H H25 1.0 0.527032 0.17158500000000004 0.568027 1.0000\n H H26 1.0 0.027032000000000004 0.828415 0.9319729999999999 1.0000\n H H27 1.0 0.472968 0.828415 0.431973 1.0000\n H H28 1.0 0.972968 0.17158500000000004 0.068027 1.0000\n H H29 1.0 0.535757 0.233132 0.739416 1.0000\n H H30 1.0 0.035757000000000004 0.766868 0.760584 1.0000\n H H31 1.0 0.464243 0.7668680000000001 0.260584 1.0000\n H H32 1.0 0.9642430000000001 0.2331320000000001 0.23941599999999996 1.0000\n S S1 1.0 0.776307 0.8734070000000002 0.405796 1.0000\n S S2 1.0 0.276307 0.126593 0.094204 1.0000\n S S3 1.0 0.223693 0.126593 0.594204 1.0000\n S S4 1.0 0.723693 0.8734070000000002 0.905796 1.0000\n S S5 1.0 0.575608 0.30208600000000013 0.271901 1.0000\n S S6 1.0 0.075608 0.6979140000000004 0.228099 1.0000\n S S7 1.0 0.424392 0.6979140000000004 0.728099 1.0000\n S S8 1.0 0.9243919999999999 0.30208600000000013 0.7719009999999997 1.0000\n O O1 1.0 0.659598 0.9129610000000004 0.8096639999999998 1.0000\n O O2 1.0 0.159598 0.08703900000000005 0.690336 1.0000\n O O3 1.0 0.340402 0.08703900000000003 0.19033599999999998 1.0000\n O O4 1.0 0.840402 0.9129610000000004 0.309664 1.0000\n O O5 1.0 0.795423 0.8608020000000003 0.572471 1.0000\n O O6 1.0 0.295423 0.139198 0.927529 1.0000\n O O7 1.0 0.204577 0.139198 0.42752899999999994 1.0000\n O O8 1.0 0.7045770000000001 0.8608020000000003 0.072471 1.0000\n O O9 1.0 0.7754560000000001 0.04037 0.8712779999999999 1.0000\n O O10 1.0 0.275456 0.9596300000000001 0.628722 1.0000\n O O11 1.0 0.22454399999999997 0.9596300000000001 0.128722 1.0000\n O O12 1.0 0.724544 0.040369999999999996 0.371278 1.0000\n O O13 1.0 0.759801 0.68559 0.871231 1.0000\n O O14 1.0 0.259801 0.3144100000000002 0.628769 1.0000\n O O15 1.0 0.240199 0.3144100000000002 0.128769 1.0000\n O O16 1.0 0.740199 0.68559 0.371231 1.0000\n O O17 1.0 0.8825929999999998 0.48433100000000007 0.790383 1.0000\n O O18 1.0 0.382593 0.5156690000000002 0.7096169999999999 1.0000\n O O19 1.0 0.11740699999999998 0.515669 0.20961699999999997 1.0000\n O O20 1.0 0.617407 0.48433100000000007 0.290383 1.0000\n O O21 1.0 0.501583 0.350818 0.23788400000000004 1.0000\n O O22 1.0 0.001583 0.649182 0.262116 1.0000\n O O23 1.0 0.49841700000000005 0.649182 0.762116 1.0000\n O O24 1.0 0.998417 0.350818 0.737884 1.0000\n O O25 1.0 0.892915 0.193723 0.644142 1.0000\n O O26 1.0 0.39291500000000007 0.806277 0.8558579999999999 1.0000\n O O27 1.0 0.10708499999999999 0.806277 0.355858 1.0000\n O O28 1.0 0.607085 0.193723 0.144142 1.0000\n O O29 1.0 0.918652 0.15653400000000003 0.9147319999999998 1.0000\n O O30 1.0 0.418652 0.8434660000000004 0.585268 1.0000\n O O31 1.0 0.08134800000000002 0.8434660000000004 0.08526799999999998 1.0000\n O O32 1.0 0.581348 0.156534 0.414732 1.0000\n O O33 1.0 0.936078 0.810153 0.532901 1.0000\n O O34 1.0 0.436078 0.189847 0.967099 1.0000\n O O35 1.0 0.063922 0.18984700000000004 0.467099 1.0000\n O O36 1.0 0.563922 0.810153 0.032901 1.0000\n O O37 1.0 0.613802 0.7395590000000003 0.56394 1.0000\n O O38 1.0 0.11380200000000001 0.260441 0.9360599999999999 1.0000\n O O39 1.0 0.386198 0.260441 0.43606 1.0000\n O O40 1.0 0.886198 0.7395590000000003 0.06394 1.0000\n O O41 1.0 0.596336 0.353348 0.837262 1.0000\n O O42 1.0 0.096336 0.646652 0.662738 1.0000\n O O43 1.0 0.4036640000000001 0.646652 0.162738 1.0000\n O O44 1.0 0.903664 0.353348 0.337262 1.0000\n O O45 1.0 0.500504 0.18893299999999996 0.66458 1.0000\n O O46 1.0 0.000504 0.8110670000000003 0.8354199999999998 1.0000\n O O47 1.0 0.49949600000000005 0.8110670000000003 0.33542 1.0000\n O O48 1.0 0.9994960000000002 0.188933 0.16457999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Sm4H32S8O48Mt\n_chemical_formula_sum \"Rb4 Sm4 H32 S8 O48 Mt1\"\n_cell_length_a 19.144285\n_cell_length_b 6.707746\n_cell_length_c 8.65922892\n_cell_angle_alpha 84.18823872\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.718242 0.3513950000000002 0.6192 1.0000\n Rb Rb2 1.0 0.21824200000000002 0.6486050000000001 0.8808 1.0000\n Rb Rb3 1.0 0.281758 0.6486050000000001 0.3807999999999999 1.0000\n Rb Rb4 1.0 0.781758 0.3513950000000002 0.11919999999999999 1.0000\n Sm Sm1 1.0 0.621858 0.8455030000000003 0.283198 1.0000\n Sm Sm2 1.0 0.121858 0.15449700000000008 0.216802 1.0000\n Sm Sm3 1.0 0.378142 0.15449700000000008 0.7168019999999998 1.0000\n Sm Sm4 1.0 0.8781420000000001 0.8455030000000003 0.783198 1.0000\n H H1 1.0 0.907876 0.865893 0.442092 1.0000\n H H2 1.0 0.40787600000000007 0.13410700000000003 0.057908 1.0000\n H H3 1.0 0.092124 0.1341070000000001 0.557908 1.0000\n H H4 1.0 0.592124 0.865893 0.9420919999999999 1.0000\n H H5 1.0 0.9771130000000001 0.752593 0.48782099999999995 1.0000\n H H6 1.0 0.47711300000000006 0.24740700000000007 0.012179 1.0000\n H H7 1.0 0.022887 0.24740700000000007 0.512179 1.0000\n H H8 1.0 0.522887 0.752593 0.987821 1.0000\n H H9 1.0 0.637134 0.80985 0.646408 1.0000\n H H10 1.0 0.137134 0.19015000000000007 0.853592 1.0000\n H H11 1.0 0.362866 0.19015000000000004 0.35359199999999996 1.0000\n H H12 1.0 0.8628660000000001 0.80985 0.146408 1.0000\n H H13 1.0 0.567935 0.702835 0.610371 1.0000\n H H14 1.0 0.067935 0.297165 0.8896289999999998 1.0000\n H H15 1.0 0.432065 0.297165 0.389629 1.0000\n H H16 1.0 0.932065 0.702835 0.110371 1.0000\n H H17 1.0 0.603245 0.301032 0.946992 1.0000\n H H18 1.0 0.103245 0.698968 0.553008 1.0000\n H H19 1.0 0.396755 0.698968 0.053008 1.0000\n H H20 1.0 0.8967550000000001 0.301032 0.446992 1.0000\n H H21 1.0 0.570383 0.48000800000000016 0.836949 1.0000\n H H22 1.0 0.070383 0.519992 0.663051 1.0000\n H H23 1.0 0.4296170000000001 0.519992 0.163051 1.0000\n H H24 1.0 0.9296170000000001 0.48000800000000016 0.3369489999999999 1.0000\n H H25 1.0 0.527032 0.17158500000000004 0.568027 1.0000\n H H26 1.0 0.027032000000000004 0.828415 0.9319729999999999 1.0000\n H H27 1.0 0.472968 0.828415 0.431973 1.0000\n H H28 1.0 0.972968 0.17158500000000004 0.068027 1.0000\n H H29 1.0 0.535757 0.233132 0.739416 1.0000\n H H30 1.0 0.035757000000000004 0.766868 0.760584 1.0000\n H H31 1.0 0.464243 0.7668680000000001 0.260584 1.0000\n H H32 1.0 0.9642430000000001 0.2331320000000001 0.23941599999999996 1.0000\n S S1 1.0 0.776307 0.8734070000000002 0.405796 1.0000\n S S2 1.0 0.276307 0.126593 0.094204 1.0000\n S S3 1.0 0.223693 0.126593 0.594204 1.0000\n S S4 1.0 0.723693 0.8734070000000002 0.905796 1.0000\n S S5 1.0 0.575608 0.30208600000000013 0.271901 1.0000\n S S6 1.0 0.075608 0.6979140000000004 0.228099 1.0000\n S S7 1.0 0.424392 0.6979140000000004 0.728099 1.0000\n S S8 1.0 0.9243919999999999 0.30208600000000013 0.7719009999999997 1.0000\n O O1 1.0 0.659598 0.9129610000000004 0.8096639999999998 1.0000\n O O2 1.0 0.159598 0.08703900000000005 0.690336 1.0000\n O O3 1.0 0.340402 0.08703900000000003 0.19033599999999998 1.0000\n O O4 1.0 0.840402 0.9129610000000004 0.309664 1.0000\n O O5 1.0 0.795423 0.8608020000000003 0.572471 1.0000\n O O6 1.0 0.295423 0.139198 0.927529 1.0000\n O O7 1.0 0.204577 0.139198 0.42752899999999994 1.0000\n O O8 1.0 0.7045770000000001 0.8608020000000003 0.072471 1.0000\n O O9 1.0 0.7754560000000001 0.04037 0.8712779999999999 1.0000\n O O10 1.0 0.275456 0.9596300000000001 0.628722 1.0000\n O O11 1.0 0.22454399999999997 0.9596300000000001 0.128722 1.0000\n O O12 1.0 0.724544 0.040369999999999996 0.371278 1.0000\n O O13 1.0 0.759801 0.68559 0.871231 1.0000\n O O14 1.0 0.259801 0.3144100000000002 0.628769 1.0000\n O O15 1.0 0.240199 0.3144100000000002 0.128769 1.0000\n O O16 1.0 0.740199 0.68559 0.371231 1.0000\n O O17 1.0 0.8825929999999998 0.48433100000000007 0.790383 1.0000\n O O18 1.0 0.382593 0.5156690000000002 0.7096169999999999 1.0000\n O O19 1.0 0.11740699999999998 0.515669 0.20961699999999997 1.0000\n O O20 1.0 0.617407 0.48433100000000007 0.290383 1.0000\n O O21 1.0 0.501583 0.350818 0.23788400000000004 1.0000\n O O22 1.0 0.001583 0.649182 0.262116 1.0000\n O O23 1.0 0.49841700000000005 0.649182 0.762116 1.0000\n O O24 1.0 0.998417 0.350818 0.737884 1.0000\n O O25 1.0 0.892915 0.193723 0.644142 1.0000\n O O26 1.0 0.39291500000000007 0.806277 0.8558579999999999 1.0000\n O O27 1.0 0.10708499999999999 0.806277 0.355858 1.0000\n O O28 1.0 0.607085 0.193723 0.144142 1.0000\n O O29 1.0 0.918652 0.15653400000000003 0.9147319999999998 1.0000\n O O30 1.0 0.418652 0.8434660000000004 0.585268 1.0000\n O O31 1.0 0.08134800000000002 0.8434660000000004 0.08526799999999998 1.0000\n O O32 1.0 0.581348 0.156534 0.414732 1.0000\n O O33 1.0 0.936078 0.810153 0.532901 1.0000\n O O34 1.0 0.436078 0.189847 0.967099 1.0000\n O O35 1.0 0.063922 0.18984700000000004 0.467099 1.0000\n O O36 1.0 0.563922 0.810153 0.032901 1.0000\n O O37 1.0 0.613802 0.7395590000000003 0.56394 1.0000\n O O38 1.0 0.11380200000000001 0.260441 0.9360599999999999 1.0000\n O O39 1.0 0.386198 0.260441 0.43606 1.0000\n O O40 1.0 0.886198 0.7395590000000003 0.06394 1.0000\n O O41 1.0 0.596336 0.353348 0.837262 1.0000\n O O42 1.0 0.096336 0.646652 0.662738 1.0000\n O O43 1.0 0.4036640000000001 0.646652 0.162738 1.0000\n O O44 1.0 0.903664 0.353348 0.337262 1.0000\n O O45 1.0 0.500504 0.18893299999999996 0.66458 1.0000\n O O46 1.0 0.000504 0.8110670000000003 0.8354199999999998 1.0000\n O O47 1.0 0.49949600000000005 0.8110670000000003 0.33542 1.0000\n O O48 1.0 0.9994960000000002 0.188933 0.16457999999999998 1.0000\n Mt Mt1 1.0 0.49737231200000004 0.6010935280000002 0.16125099999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53019506-fd7c-4fca-a9ed-25d513de1f24", "mp_id": "mp-18292", "action_prompt": "Insert a Cd atom in the line between atoms at indices 0 and 13, and the inserted atom must be 1.19 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8Mn2S12O2\n_chemical_formula_sum \"La8 Mn2 S12 O2\"\n_cell_length_a 9.5080546\n_cell_length_b 9.5080546\n_cell_length_c 6.865941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000419000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.666667 0.333333 0.7148739999999998 1.0000\n La La2 1.0 0.333333 0.666667 0.21487399999999995 1.0000\n La La3 1.0 0.197273 0.802727 0.6829849999999997 1.0000\n La La4 1.0 0.394546 0.197273 0.182985 1.0000\n La La5 1.0 0.802727 0.6054540000000004 0.182985 1.0000\n La La6 1.0 0.197273 0.394546 0.6829849999999997 1.0000\n La La7 1.0 0.605454 0.802727 0.6829849999999997 1.0000\n La La8 1.0 0.802727 0.197273 0.182985 1.0000\n Mn Mn1 1.0 0.0 0.0 0.484487 1.0000\n Mn Mn2 1.0 0.0 0.0 0.984487 1.0000\n S S1 1.0 0.530862 0.061725 0.460864 1.0000\n S S2 1.0 0.46913799999999994 0.938275 0.9608639999999997 1.0000\n S S3 1.0 0.061724999999999995 0.530862 0.9608639999999997 1.0000\n S S4 1.0 0.530862 0.469138 0.460864 1.0000\n S S5 1.0 0.8764900000000001 0.12351000000000001 0.7852399999999998 1.0000\n S S6 1.0 0.752981 0.87649 0.28524 1.0000\n S S7 1.0 0.12351 0.247019 0.28524 1.0000\n S S8 1.0 0.8764900000000001 0.752981 0.7852399999999998 1.0000\n S S9 1.0 0.46913799999999994 0.530862 0.9608639999999997 1.0000\n S S10 1.0 0.938275 0.469138 0.460864 1.0000\n S S11 1.0 0.12351000000000001 0.87649 0.28524 1.0000\n S S12 1.0 0.24701899999999996 0.12351000000000001 0.7852399999999998 1.0000\n O O1 1.0 0.333333 0.666667 0.560845 1.0000\n O O2 1.0 0.666667 0.333333 0.060845 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8Mn2S12O2Cd\n_chemical_formula_sum \"La8 Mn2 S12 O2 Cd1\"\n_cell_length_a 9.5080546\n_cell_length_b 9.5080546\n_cell_length_c 6.865941\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000419000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.666667 0.333333 0.7148739999999998 1.0000\n La La2 1.0 0.333333 0.666667 0.21487399999999995 1.0000\n La La3 1.0 0.197273 0.802727 0.6829849999999997 1.0000\n La La4 1.0 0.394546 0.197273 0.182985 1.0000\n La La5 1.0 0.802727 0.6054540000000004 0.182985 1.0000\n La La6 1.0 0.197273 0.394546 0.6829849999999997 1.0000\n La La7 1.0 0.605454 0.802727 0.6829849999999997 1.0000\n La La8 1.0 0.802727 0.197273 0.182985 1.0000\n Mn Mn1 1.0 0.0 0.0 0.484487 1.0000\n Mn Mn2 1.0 0.0 0.0 0.984487 1.0000\n S S1 1.0 0.530862 0.061725 0.460864 1.0000\n S S2 1.0 0.46913799999999994 0.938275 0.9608639999999997 1.0000\n S S3 1.0 0.061724999999999995 0.530862 0.9608639999999997 1.0000\n S S4 1.0 0.530862 0.469138 0.460864 1.0000\n S S5 1.0 0.8764900000000001 0.12351000000000001 0.7852399999999998 1.0000\n S S6 1.0 0.752981 0.87649 0.28524 1.0000\n S S7 1.0 0.12351 0.247019 0.28524 1.0000\n S S8 1.0 0.8764900000000001 0.752981 0.7852399999999998 1.0000\n S S9 1.0 0.46913799999999994 0.530862 0.9608639999999997 1.0000\n S S10 1.0 0.938275 0.469138 0.460864 1.0000\n S S11 1.0 0.12351000000000001 0.87649 0.28524 1.0000\n S S12 1.0 0.24701899999999996 0.12351000000000001 0.7852399999999998 1.0000\n O O1 1.0 0.333333 0.666667 0.560845 1.0000\n O O2 1.0 0.666667 0.333333 0.060845 1.0000\n Cd Cd1 1.0 0.60990051 0.39009949 0.6086978199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7700034-3cb2-4557-8a83-b316c46acf2a", "mp_id": "mp-1218391", "action_prompt": "Insert a F atom in the line between atoms at indices 17 and 4, and the inserted atom must be 3.05 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ca2Ti2Mn2O12\n_chemical_formula_sum \"Sr2 Ca2 Ti2 Mn2 O12\"\n_cell_length_a 5.453876\n_cell_length_b 5.46815873\n_cell_length_c 7.70356346\n_cell_angle_alpha 90.04949166000002\n_cell_angle_beta 89.99945912\n_cell_angle_gamma 89.99989522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9878219999999999 0.503722 0.749463 1.0000\n Sr Sr2 1.0 0.48781099999999994 0.9962970000000001 0.750545 1.0000\n Ca Ca1 1.0 0.018472 0.497119 0.250321 1.0000\n Ca Ca2 1.0 0.518463 0.0029 0.24969 1.0000\n Ti Ti1 1.0 0.500051 0.501949 0.004944 1.0000\n Ti Ti2 1.0 7.6e-05 0.9980800000000002 0.495044 1.0000\n Mn Mn1 1.0 1.8e-05 0.9988360000000002 0.003884999999999999 1.0000\n Mn Mn2 1.0 0.49995699999999993 0.5010120000000001 0.49599799999999983 1.0000\n O O1 1.0 0.501917 0.455254 0.7472499999999996 1.0000\n O O2 1.0 0.0019089999999999999 0.04476100000000001 0.7527769999999997 1.0000\n O O3 1.0 0.49114099999999994 0.562901 0.252764 1.0000\n O O4 1.0 0.991139 0.93712 0.24725699999999992 1.0000\n O O5 1.0 0.228313 0.733474 0.979283 1.0000\n O O6 1.0 0.728321 0.7665310000000001 0.520732 1.0000\n O O7 1.0 0.767203 0.273332 0.464629 1.0000\n O O8 1.0 0.267213 0.22666600000000006 0.035384 1.0000\n O O9 1.0 0.7717389999999998 0.266172 0.035867 1.0000\n O O10 1.0 0.271724 0.233858 0.4641489999999998 1.0000\n O O11 1.0 0.233359 0.728984 0.520479 1.0000\n O O12 1.0 0.733351 0.771031 0.9795389999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ca2Ti2Mn2O12F\n_chemical_formula_sum \"Sr2 Ca2 Ti2 Mn2 O12 F1\"\n_cell_length_a 5.453876\n_cell_length_b 5.46815873\n_cell_length_c 7.70356346\n_cell_angle_alpha 90.04949166000002\n_cell_angle_beta 89.99945912\n_cell_angle_gamma 89.99989522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9878219999999999 0.503722 0.749463 1.0000\n Sr Sr2 1.0 0.48781099999999994 0.9962970000000001 0.750545 1.0000\n Ca Ca1 1.0 0.018472 0.497119 0.250321 1.0000\n Ca Ca2 1.0 0.518463 0.0029 0.24969 1.0000\n Ti Ti1 1.0 0.500051 0.501949 0.004944 1.0000\n Ti Ti2 1.0 7.6e-05 0.9980800000000002 0.495044 1.0000\n Mn Mn1 1.0 1.8e-05 0.9988360000000002 0.003884999999999999 1.0000\n Mn Mn2 1.0 0.49995699999999993 0.5010120000000001 0.49599799999999983 1.0000\n O O1 1.0 0.501917 0.455254 0.7472499999999996 1.0000\n O O2 1.0 0.0019089999999999999 0.04476100000000001 0.7527769999999997 1.0000\n O O3 1.0 0.49114099999999994 0.562901 0.252764 1.0000\n O O4 1.0 0.991139 0.93712 0.24725699999999992 1.0000\n O O5 1.0 0.228313 0.733474 0.979283 1.0000\n O O6 1.0 0.728321 0.7665310000000001 0.520732 1.0000\n O O7 1.0 0.767203 0.273332 0.464629 1.0000\n O O8 1.0 0.267213 0.22666600000000006 0.035384 1.0000\n O O9 1.0 0.7717389999999998 0.266172 0.035867 1.0000\n O O10 1.0 0.271724 0.233858 0.4641489999999998 1.0000\n O O11 1.0 0.233359 0.728984 0.520479 1.0000\n O O12 1.0 0.733351 0.771031 0.9795389999999997 1.0000\n F F1 1.0 0.44456753899999996 0.4368028869999999 0.11653081499999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e38ffcf8-05fc-4ec2-8d54-f14e840ef494", "mp_id": "mp-1204213", "action_prompt": "Insert a As atom in the line between atoms at indices 13 and 70, and the inserted atom must be 2.30 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60\n_chemical_formula_sum \"Tb4 Nb4 S14 O60\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Nb4S14O60As\n_chemical_formula_sum \"Tb4 Nb4 S14 O60 As1\"\n_cell_length_a 12.855284\n_cell_length_b 12.855284\n_cell_length_c 7.155806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.1987750000000001 0.301225 0.407502 1.0000\n Tb Tb2 1.0 0.301225 0.801225 0.592498 1.0000\n Tb Tb3 1.0 0.801225 0.698775 0.407502 1.0000\n Tb Tb4 1.0 0.698775 0.1987750000000001 0.592498 1.0000\n Nb Nb1 1.0 0.36112400000000006 0.138876 0.019032 1.0000\n Nb Nb2 1.0 0.138876 0.6388760000000002 0.980968 1.0000\n Nb Nb3 1.0 0.6388760000000002 0.8611240000000002 0.019032 1.0000\n Nb Nb4 1.0 0.8611240000000002 0.36112400000000006 0.980968 1.0000\n S S1 1.0 0.49999999999999994 0.0 0.653849 1.0000\n S S2 1.0 0.0 0.49999999999999994 0.34615099999999993 1.0000\n S S3 1.0 0.623666 0.12366600000000001 0.105585 1.0000\n S S4 1.0 0.876334 0.623666 0.894415 1.0000\n S S5 1.0 0.376334 0.876334 0.105585 1.0000\n S S6 1.0 0.12366600000000001 0.376334 0.894415 1.0000\n S S7 1.0 0.43574400000000013 0.323578 0.700864 1.0000\n S S8 1.0 0.06425600000000001 0.823578 0.299136 1.0000\n S S9 1.0 0.564256 0.676422 0.700864 1.0000\n S S10 1.0 0.935744 0.17642200000000002 0.299136 1.0000\n S S11 1.0 0.323578 0.564256 0.299136 1.0000\n S S12 1.0 0.17642200000000002 0.06425600000000001 0.700864 1.0000\n S S13 1.0 0.676422 0.43574400000000013 0.299136 1.0000\n S S14 1.0 0.823578 0.935744 0.700864 1.0000\n O O1 1.0 0.298018 0.201982 0.209 1.0000\n O O2 1.0 0.201982 0.701982 0.7909999999999997 1.0000\n O O3 1.0 0.701982 0.798018 0.209 1.0000\n O O4 1.0 0.798018 0.298018 0.7909999999999997 1.0000\n O O5 1.0 0.432478 0.9324780000000001 0.53995 1.0000\n O O6 1.0 0.067522 0.432478 0.46004999999999996 1.0000\n O O7 1.0 0.567522 0.067522 0.53995 1.0000\n O O8 1.0 0.9324780000000001 0.567522 0.46004999999999996 1.0000\n O O9 1.0 0.433598 0.066402 0.775586 1.0000\n O O10 1.0 0.066402 0.566402 0.224414 1.0000\n O O11 1.0 0.566402 0.9335980000000001 0.775586 1.0000\n O O12 1.0 0.9335980000000001 0.433598 0.224414 1.0000\n O O13 1.0 0.656547 0.156547 0.920917 1.0000\n O O14 1.0 0.843453 0.656547 0.079083 1.0000\n O O15 1.0 0.3434530000000001 0.843453 0.920917 1.0000\n O O16 1.0 0.156547 0.3434530000000001 0.079083 1.0000\n O O17 1.0 0.6762930000000001 0.17629300000000006 0.259549 1.0000\n O O18 1.0 0.8237070000000002 0.6762930000000001 0.740451 1.0000\n O O19 1.0 0.3237070000000001 0.8237070000000002 0.259549 1.0000\n O O20 1.0 0.17629300000000006 0.3237070000000001 0.740451 1.0000\n O O21 1.0 0.508558 0.142149 0.129582 1.0000\n O O22 1.0 0.9914420000000002 0.6421490000000001 0.870418 1.0000\n O O23 1.0 0.491442 0.8578510000000004 0.129582 1.0000\n O O24 1.0 0.008558 0.357851 0.870418 1.0000\n O O25 1.0 0.142149 0.491442 0.870418 1.0000\n O O26 1.0 0.357851 0.9914420000000002 0.129582 1.0000\n O O27 1.0 0.8578510000000004 0.508558 0.870418 1.0000\n O O28 1.0 0.6421490000000001 0.008558 0.129582 1.0000\n O O29 1.0 0.368703 0.28943 0.545617 1.0000\n O O30 1.0 0.131297 0.7894300000000002 0.4543829999999998 1.0000\n O O31 1.0 0.631297 0.7105700000000001 0.545617 1.0000\n O O32 1.0 0.868703 0.21057000000000006 0.4543829999999998 1.0000\n O O33 1.0 0.28943 0.631297 0.4543829999999998 1.0000\n O O34 1.0 0.21057000000000006 0.131297 0.545617 1.0000\n O O35 1.0 0.7105700000000001 0.368703 0.4543829999999998 1.0000\n O O36 1.0 0.7894300000000002 0.868703 0.545617 1.0000\n O O37 1.0 0.543836 0.290484 0.6737489999999999 1.0000\n O O38 1.0 0.9561640000000001 0.7904840000000001 0.326251 1.0000\n O O39 1.0 0.456164 0.709516 0.6737489999999999 1.0000\n O O40 1.0 0.043836 0.209516 0.326251 1.0000\n O O41 1.0 0.290484 0.456164 0.326251 1.0000\n O O42 1.0 0.209516 0.9561640000000001 0.6737489999999999 1.0000\n O O43 1.0 0.709516 0.543836 0.326251 1.0000\n O O44 1.0 0.7904840000000001 0.043836 0.6737489999999999 1.0000\n O O45 1.0 0.42521200000000003 0.435739 0.73066 1.0000\n O O46 1.0 0.074788 0.935739 0.26934 1.0000\n O O47 1.0 0.5747880000000001 0.564261 0.73066 1.0000\n O O48 1.0 0.9252120000000003 0.06426100000000001 0.26934 1.0000\n O O49 1.0 0.435739 0.5747880000000001 0.26934 1.0000\n O O50 1.0 0.06426100000000001 0.074788 0.73066 1.0000\n O O51 1.0 0.564261 0.42521200000000003 0.26934 1.0000\n O O52 1.0 0.935739 0.9252120000000003 0.73066 1.0000\n O O53 1.0 0.3946390000000001 0.269961 0.879198 1.0000\n O O54 1.0 0.105361 0.7699610000000002 0.12080199999999996 1.0000\n O O55 1.0 0.605361 0.7300390000000001 0.879198 1.0000\n O O56 1.0 0.8946390000000003 0.23003900000000002 0.12080199999999996 1.0000\n O O57 1.0 0.269961 0.605361 0.12080199999999996 1.0000\n O O58 1.0 0.23003900000000002 0.105361 0.879198 1.0000\n O O59 1.0 0.7300390000000001 0.3946390000000001 0.12080199999999996 1.0000\n O O60 1.0 0.7699610000000002 0.8946390000000003 0.879198 1.0000\n As As1 1.0 0.233515696 0.446189808 0.6743886000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b33651f4-ff88-4b92-b05a-df25093c509c", "mp_id": "mp-22071", "action_prompt": "Insert a Sn atom in the line between atoms at indices 0 and 15, and the inserted atom must be 2.35 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8O16\n_chemical_formula_sum \"Sb8 O16\"\n_cell_length_a 7.44343731\n_cell_length_b 7.44343731\n_cell_length_c 7.44343731\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.87623 0.37131000000000003 0.8762299999999998 1.0000\n Sb Sb2 1.0 0.37377 0.37376999999999994 0.87869 1.0000\n Sb Sb3 1.0 0.37377 0.37377 0.37377 1.0000\n Sb Sb4 1.0 0.87869 0.37377 0.37377 1.0000\n Sb Sb5 1.0 0.87623 0.8762299999999998 0.8762299999999998 1.0000\n Sb Sb6 1.0 0.37131 0.8762299999999998 0.8762299999999998 1.0000\n Sb Sb7 1.0 0.87623 0.8762299999999998 0.37131 1.0000\n Sb Sb8 1.0 0.37377 0.87869 0.37377 1.0000\n O O1 1.0 0.125 0.12499999999999994 0.12499999999999996 1.0000\n O O2 1.0 0.6250000000000003 0.12499999999999994 0.12499999999999996 1.0000\n O O3 1.0 0.12499999999999997 0.12500000000000003 0.625 1.0000\n O O4 1.0 0.125 0.625 0.12499999999999996 1.0000\n O O5 1.0 0.9457280000000001 0.9457279999999999 0.554272 1.0000\n O O6 1.0 0.695728 0.6957279999999999 0.304272 1.0000\n O O7 1.0 0.554272 0.9457279999999999 0.554272 1.0000\n O O8 1.0 0.5542720000000003 0.9457279999999992 0.945728 1.0000\n O O9 1.0 0.5542720000000001 0.5542719999999998 0.945728 1.0000\n O O10 1.0 0.304272 0.6957279999999999 0.695728 1.0000\n O O11 1.0 0.6957280000000001 0.30427199999999993 0.304272 1.0000\n O O12 1.0 0.304272 0.304272 0.695728 1.0000\n O O13 1.0 0.304272 0.6957279999999999 0.304272 1.0000\n O O14 1.0 0.6957279999999999 0.304272 0.695728 1.0000\n O O15 1.0 0.9457280000000001 0.5542719999999998 0.945728 1.0000\n O O16 1.0 0.9457279999999992 0.554272 0.554272 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8O16Sn\n_chemical_formula_sum \"Sb8 O16 Sn1\"\n_cell_length_a 7.44343731\n_cell_length_b 7.44343731\n_cell_length_c 7.44343731\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.87623 0.37131000000000003 0.8762299999999998 1.0000\n Sb Sb2 1.0 0.37377 0.37376999999999994 0.87869 1.0000\n Sb Sb3 1.0 0.37377 0.37377 0.37377 1.0000\n Sb Sb4 1.0 0.87869 0.37377 0.37377 1.0000\n Sb Sb5 1.0 0.87623 0.8762299999999998 0.8762299999999998 1.0000\n Sb Sb6 1.0 0.37131 0.8762299999999998 0.8762299999999998 1.0000\n Sb Sb7 1.0 0.87623 0.8762299999999998 0.37131 1.0000\n Sb Sb8 1.0 0.37377 0.87869 0.37377 1.0000\n O O1 1.0 0.125 0.12499999999999994 0.12499999999999996 1.0000\n O O2 1.0 0.6250000000000003 0.12499999999999994 0.12499999999999996 1.0000\n O O3 1.0 0.12499999999999997 0.12500000000000003 0.625 1.0000\n O O4 1.0 0.125 0.625 0.12499999999999996 1.0000\n O O5 1.0 0.9457280000000001 0.9457279999999999 0.554272 1.0000\n O O6 1.0 0.695728 0.6957279999999999 0.304272 1.0000\n O O7 1.0 0.554272 0.9457279999999999 0.554272 1.0000\n O O8 1.0 0.5542720000000003 0.9457279999999992 0.945728 1.0000\n O O9 1.0 0.5542720000000001 0.5542719999999998 0.945728 1.0000\n O O10 1.0 0.304272 0.6957279999999999 0.695728 1.0000\n O O11 1.0 0.6957280000000001 0.30427199999999993 0.304272 1.0000\n O O12 1.0 0.304272 0.304272 0.695728 1.0000\n O O13 1.0 0.304272 0.6957279999999999 0.304272 1.0000\n O O14 1.0 0.6957279999999999 0.304272 0.695728 1.0000\n O O15 1.0 0.9457280000000001 0.5542719999999998 0.945728 1.0000\n O O16 1.0 0.9457279999999992 0.554272 0.554272 1.0000\n Sn Sn1 1.0 0.6811234520000004 0.7194073079999995 0.918345788 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47fa958f-1053-4188-b1d2-59fb1e0b783e", "mp_id": "mp-979041", "action_prompt": "Insert a Md atom in the line between atoms at indices 2 and 3, and the inserted atom must be 2.51 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm2Al6C6\n_chemical_formula_sum \"Tm2 Al6 C6\"\n_cell_length_a 3.39557985\n_cell_length_b 3.39557967\n_cell_length_c 17.11257072\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.33333292999999986 0.66666587 0.13307408999999995 1.0000\n Al Al2 1.0 0.66666654 0.33333109 0.25 1.0000\n Al Al3 1.0 0.33333292999999986 0.66666587 0.36692591 1.0000\n Al Al4 1.0 0.66666807 0.33333513000000004 0.63307409 1.0000\n Al Al5 1.0 0.33333446 0.66666991 0.75 1.0000\n Al Al6 1.0 0.66666807 0.33333513000000004 0.86692591 1.0000\n C C1 1.0 0.66666744 0.33333288000000005 0.09152761 1.0000\n C C2 1.0 0.33333022999999995 0.6666624700000001 0.25 1.0000\n C C3 1.0 0.66666744 0.33333288000000005 0.40847239 1.0000\n C C4 1.0 0.33333356 0.66666712 0.59152761 1.0000\n C C5 1.0 0.66666877 0.33333453 0.75 1.0000\n C C6 1.0 0.33333356 0.66666712 0.9084733899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm2Al6C6Md\n_chemical_formula_sum \"Tm2 Al6 C6 Md1\"\n_cell_length_a 3.39557985\n_cell_length_b 3.39557967\n_cell_length_c 17.11257072\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000185\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Tm Tm2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.33333292999999986 0.66666587 0.13307408999999995 1.0000\n Al Al2 1.0 0.66666654 0.33333109 0.25 1.0000\n Al Al3 1.0 0.33333292999999986 0.66666587 0.36692591 1.0000\n Al Al4 1.0 0.66666807 0.33333513000000004 0.63307409 1.0000\n Al Al5 1.0 0.33333446 0.66666991 0.75 1.0000\n Al Al6 1.0 0.66666807 0.33333513000000004 0.86692591 1.0000\n C C1 1.0 0.66666744 0.33333288000000005 0.09152761 1.0000\n C C2 1.0 0.33333022999999995 0.6666624700000001 0.25 1.0000\n C C3 1.0 0.66666744 0.33333288000000005 0.40847239 1.0000\n C C4 1.0 0.33333356 0.66666712 0.59152761 1.0000\n C C5 1.0 0.66666877 0.33333453 0.75 1.0000\n C C6 1.0 0.33333356 0.66666712 0.9084733899999999 1.0000\n Md Md1 1.0 0.6316665109499999 0.3683312419 0.23772277944999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fac9420-d2f3-429a-aae4-34c27b728c1c", "mp_id": "mp-1194067", "action_prompt": "Insert a Lr atom in the line between atoms at indices 21 and 25, and the inserted atom must be 1.98 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ni2H8S2O12F2\n_chemical_formula_sum \"Na2 Ni2 H8 S2 O12 F2\"\n_cell_length_a 5.75888244\n_cell_length_b 7.31461048\n_cell_length_c 7.303246\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.65916553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.430269 0.29866 0.24999999999999992 1.0000\n Na Na2 1.0 0.569731 0.70134 0.7499999999999999 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.07677200000000003 0.866749 0.910658 1.0000\n H H2 1.0 0.923228 0.133251 0.410658 1.0000\n H H3 1.0 0.923228 0.133251 0.08934199999999996 1.0000\n H H4 1.0 0.07677200000000003 0.866749 0.5893419999999997 1.0000\n H H5 1.0 0.875321 0.798784 0.42881499999999984 1.0000\n H H6 1.0 0.12467900000000003 0.2012160000000001 0.9288149999999996 1.0000\n H H7 1.0 0.12467900000000003 0.2012160000000001 0.571185 1.0000\n H H8 1.0 0.875321 0.798784 0.07118499999999996 1.0000\n S S1 1.0 0.45067400000000013 0.8055370000000003 0.24999999999999992 1.0000\n S S2 1.0 0.549326 0.19446300000000005 0.7499999999999999 1.0000\n O O1 1.0 0.37422100000000014 0.6751970000000002 0.4170769999999998 1.0000\n O O2 1.0 0.6257790000000001 0.3248030000000001 0.9170769999999999 1.0000\n O O3 1.0 0.6257790000000001 0.3248030000000001 0.582923 1.0000\n O O4 1.0 0.37422100000000014 0.6751970000000002 0.08292299999999997 1.0000\n O O5 1.0 0.7389920000000001 0.9046720000000004 0.24999999999999992 1.0000\n O O6 1.0 0.261008 0.095328 0.7499999999999999 1.0000\n O O7 1.0 0.342784 0.9554730000000001 0.24999999999999992 1.0000\n O O8 1.0 0.657216 0.044527 0.7499999999999999 1.0000\n O O9 1.0 0.9260230000000002 0.753379 0.9557759999999996 1.0000\n O O10 1.0 0.07397699999999999 0.246621 0.45577599999999985 1.0000\n O O11 1.0 0.07397699999999999 0.246621 0.044224 1.0000\n O O12 1.0 0.9260230000000002 0.753379 0.544224 1.0000\n F F1 1.0 0.8499610000000001 0.47590000000000005 0.24999999999999992 1.0000\n F F2 1.0 0.150039 0.5241 0.7499999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ni2H8S2O12F2Lr\n_chemical_formula_sum \"Na2 Ni2 H8 S2 O12 F2 Lr1\"\n_cell_length_a 5.75888244\n_cell_length_b 7.31461048\n_cell_length_c 7.303246\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.65916553\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.430269 0.29866 0.24999999999999992 1.0000\n Na Na2 1.0 0.569731 0.70134 0.7499999999999999 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Ni Ni2 1.0 0.0 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.07677200000000003 0.866749 0.910658 1.0000\n H H2 1.0 0.923228 0.133251 0.410658 1.0000\n H H3 1.0 0.923228 0.133251 0.08934199999999996 1.0000\n H H4 1.0 0.07677200000000003 0.866749 0.5893419999999997 1.0000\n H H5 1.0 0.875321 0.798784 0.42881499999999984 1.0000\n H H6 1.0 0.12467900000000003 0.2012160000000001 0.9288149999999996 1.0000\n H H7 1.0 0.12467900000000003 0.2012160000000001 0.571185 1.0000\n H H8 1.0 0.875321 0.798784 0.07118499999999996 1.0000\n S S1 1.0 0.45067400000000013 0.8055370000000003 0.24999999999999992 1.0000\n S S2 1.0 0.549326 0.19446300000000005 0.7499999999999999 1.0000\n O O1 1.0 0.37422100000000014 0.6751970000000002 0.4170769999999998 1.0000\n O O2 1.0 0.6257790000000001 0.3248030000000001 0.9170769999999999 1.0000\n O O3 1.0 0.6257790000000001 0.3248030000000001 0.582923 1.0000\n O O4 1.0 0.37422100000000014 0.6751970000000002 0.08292299999999997 1.0000\n O O5 1.0 0.7389920000000001 0.9046720000000004 0.24999999999999992 1.0000\n O O6 1.0 0.261008 0.095328 0.7499999999999999 1.0000\n O O7 1.0 0.342784 0.9554730000000001 0.24999999999999992 1.0000\n O O8 1.0 0.657216 0.044527 0.7499999999999999 1.0000\n O O9 1.0 0.9260230000000002 0.753379 0.9557759999999996 1.0000\n O O10 1.0 0.07397699999999999 0.246621 0.45577599999999985 1.0000\n O O11 1.0 0.07397699999999999 0.246621 0.044224 1.0000\n O O12 1.0 0.9260230000000002 0.753379 0.544224 1.0000\n F F1 1.0 0.8499610000000001 0.47590000000000005 0.24999999999999992 1.0000\n F F2 1.0 0.150039 0.5241 0.7499999999999999 1.0000\n Lr Lr1 1.0 0.763394765 0.32452354 0.6687184799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19aa33a2-4436-46b4-b1e8-5789f72a51fd", "mp_id": "mp-1111088", "action_prompt": "Insert a Mc atom in the line between atoms at indices 4 and 8, and the inserted atom must be 2.86 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2AlAuF6\n_chemical_formula_sum \"Na2 Al1 Au1 F6\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2AlAuF6Mc\n_chemical_formula_sum \"Na2 Al1 Au1 F6 Mc1\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n Mc Mc1 1.0 0.7857770000000002 0.214223 0.6908990359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e350fa54-8826-4583-95e4-19a93d192c5e", "mp_id": "mp-1105449", "action_prompt": "Insert a Bh atom in the line between atoms at indices 15 and 3, and the inserted atom must be 3.28 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Tl2P4Se12Bh\n_chemical_formula_sum \"Sm2 Tl2 P4 Se12 Bh1\"\n_cell_length_a 7.755927\n_cell_length_b 6.911998\n_cell_length_c 10.35507989\n_cell_angle_alpha 88.99944141999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.497832 0.2865450000000001 0.50244 1.0000\n Sm Sm2 1.0 0.9978319999999997 0.7134550000000003 0.49755999999999995 1.0000\n Tl Tl1 1.0 0.21648099999999992 0.8123100000000003 0.993496 1.0000\n Tl Tl2 1.0 0.7164809999999997 0.18769 0.006504 1.0000\n P P1 1.0 0.2242079999999999 0.308066 0.7981739999999999 1.0000\n P P2 1.0 0.724208 0.6919340000000003 0.201826 1.0000\n P P3 1.0 0.006826999999999998 0.18844200000000008 0.677142 1.0000\n P P4 1.0 0.506827 0.811558 0.322858 1.0000\n Se Se1 1.0 0.431286 0.09703600000000007 0.76955 1.0000\n Se Se2 1.0 0.9312859999999996 0.9029640000000003 0.23045 1.0000\n Se Se3 1.0 0.411019 0.08847500000000004 0.243093 1.0000\n Se Se4 1.0 0.9110189999999997 0.9115250000000004 0.756907 1.0000\n Se Se5 1.0 0.132518 0.343816 0.993095 1.0000\n Se Se6 1.0 0.632518 0.6561840000000003 0.006904999999999998 1.0000\n Se Se7 1.0 0.305979 0.567894 0.678205 1.0000\n Se Se8 1.0 0.8059789999999997 0.43210600000000016 0.321795 1.0000\n Se Se9 1.0 0.126626 0.136416 0.4834969999999999 1.0000\n Se Se10 1.0 0.6266259999999999 0.8635840000000004 0.516503 1.0000\n Se Se11 1.0 0.809133 0.4235230000000001 0.6746239999999999 1.0000\n Se Se12 1.0 0.309133 0.576477 0.325376 1.0000\n Bh Bh1 1.0 0.7279367439999996 0.21897524800000004 0.04686124799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b94b5df3-b069-470c-9409-288a5e821e1f", "mp_id": "mp-2749603", "action_prompt": "Insert a Ra atom in the line between atoms at indices 3 and 4, and the inserted atom must be 3.22 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Eu4F20\n_chemical_formula_sum \"Rb8 Eu4 F20\"\n_cell_length_a 6.82112342\n_cell_length_b 7.56358558\n_cell_length_c 11.29010398\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5355645399999999 0.02092572000000001 0.17022935 1.0000\n Rb Rb2 1.0 0.46443546 0.52092572 0.8297706499999999 1.0000\n Rb Rb3 1.0 0.9644354599999998 0.02092572000000001 0.67022935 1.0000\n Rb Rb4 1.0 0.03556454 0.52092572 0.32977065 1.0000\n Rb Rb5 1.0 0.036033149999999986 0.01574811 0.3299486 1.0000\n Rb Rb6 1.0 0.9639668499999997 0.51574811 0.6700514 1.0000\n Rb Rb7 1.0 0.46396685 0.01574811 0.8299486 1.0000\n Rb Rb8 1.0 0.5360331499999998 0.51574811 0.1700514 1.0000\n Eu Eu1 1.0 0.4432259299999999 0.26829567 0.50139003 1.0000\n Eu Eu2 1.0 0.55677407 0.76829567 0.49860997 1.0000\n Eu Eu3 1.0 0.05677406999999999 0.26829567 0.00139003 1.0000\n Eu Eu4 1.0 0.94322593 0.76829567 0.99860997 1.0000\n F F1 1.0 0.14400984999999997 0.9870835500000004 0.07610988 1.0000\n F F2 1.0 0.8559901499999998 0.48708355 0.92389012 1.0000\n F F3 1.0 0.35599014999999995 0.9870835500000004 0.57610988 1.0000\n F F4 1.0 0.6440098499999998 0.48708355 0.4238901199999999 1.0000\n F F5 1.0 0.38614218999999983 0.26874184000000007 0.0131137 1.0000\n F F6 1.0 0.6138578099999998 0.7687418400000003 0.9868863 1.0000\n F F7 1.0 0.11385780999999999 0.26874184000000007 0.5131137 1.0000\n F F8 1.0 0.8861421899999997 0.7687418400000003 0.48688630000000005 1.0000\n F F9 1.0 0.1429427 0.5492816400000002 0.07659805 1.0000\n F F10 1.0 0.8570572999999998 0.04928164 0.92340195 1.0000\n F F11 1.0 0.35705729999999997 0.5492816400000002 0.57659805 1.0000\n F F12 1.0 0.6429426999999998 0.04928164 0.42340195 1.0000\n F F13 1.0 0.34376988999999986 0.26895103 0.31197947 1.0000\n F F14 1.0 0.6562301099999999 0.76895103 0.68802053 1.0000\n F F15 1.0 0.15623011 0.26895103 0.81197947 1.0000\n F F16 1.0 0.8437698899999997 0.76895103 0.18802053000000002 1.0000\n F F17 1.0 0.3719802899999998 0.76797144 0.33495091 1.0000\n F F18 1.0 0.62801971 0.26797144 0.66504909 1.0000\n F F19 1.0 0.12801970999999998 0.76797144 0.83495091 1.0000\n F F20 1.0 0.87198029 0.26797144 0.16504909 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Eu4F20Ra\n_chemical_formula_sum \"Rb8 Eu4 F20 Ra1\"\n_cell_length_a 6.82112342\n_cell_length_b 7.56358558\n_cell_length_c 11.29010398\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5355645399999999 0.02092572000000001 0.17022935 1.0000\n Rb Rb2 1.0 0.46443546 0.52092572 0.8297706499999999 1.0000\n Rb Rb3 1.0 0.9644354599999998 0.02092572000000001 0.67022935 1.0000\n Rb Rb4 1.0 0.03556454 0.52092572 0.32977065 1.0000\n Rb Rb5 1.0 0.036033149999999986 0.01574811 0.3299486 1.0000\n Rb Rb6 1.0 0.9639668499999997 0.51574811 0.6700514 1.0000\n Rb Rb7 1.0 0.46396685 0.01574811 0.8299486 1.0000\n Rb Rb8 1.0 0.5360331499999998 0.51574811 0.1700514 1.0000\n Eu Eu1 1.0 0.4432259299999999 0.26829567 0.50139003 1.0000\n Eu Eu2 1.0 0.55677407 0.76829567 0.49860997 1.0000\n Eu Eu3 1.0 0.05677406999999999 0.26829567 0.00139003 1.0000\n Eu Eu4 1.0 0.94322593 0.76829567 0.99860997 1.0000\n F F1 1.0 0.14400984999999997 0.9870835500000004 0.07610988 1.0000\n F F2 1.0 0.8559901499999998 0.48708355 0.92389012 1.0000\n F F3 1.0 0.35599014999999995 0.9870835500000004 0.57610988 1.0000\n F F4 1.0 0.6440098499999998 0.48708355 0.4238901199999999 1.0000\n F F5 1.0 0.38614218999999983 0.26874184000000007 0.0131137 1.0000\n F F6 1.0 0.6138578099999998 0.7687418400000003 0.9868863 1.0000\n F F7 1.0 0.11385780999999999 0.26874184000000007 0.5131137 1.0000\n F F8 1.0 0.8861421899999997 0.7687418400000003 0.48688630000000005 1.0000\n F F9 1.0 0.1429427 0.5492816400000002 0.07659805 1.0000\n F F10 1.0 0.8570572999999998 0.04928164 0.92340195 1.0000\n F F11 1.0 0.35705729999999997 0.5492816400000002 0.57659805 1.0000\n F F12 1.0 0.6429426999999998 0.04928164 0.42340195 1.0000\n F F13 1.0 0.34376988999999986 0.26895103 0.31197947 1.0000\n F F14 1.0 0.6562301099999999 0.76895103 0.68802053 1.0000\n F F15 1.0 0.15623011 0.26895103 0.81197947 1.0000\n F F16 1.0 0.8437698899999997 0.76895103 0.18802053000000002 1.0000\n F F17 1.0 0.3719802899999998 0.76797144 0.33495091 1.0000\n F F18 1.0 0.62801971 0.26797144 0.66504909 1.0000\n F F19 1.0 0.12801970999999998 0.76797144 0.83495091 1.0000\n F F20 1.0 0.87198029 0.26797144 0.16504909 1.0000\n Ra Ra1 1.0 0.03595957822999998 0.09506099476999999 0.32992066184999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b443bc4-4f93-4bfd-b147-196f185f61ed", "mp_id": "mp-568761", "action_prompt": "Insert a Hg atom in the line between atoms at indices 7 and 26, and the inserted atom must be 0.90 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag16Te16\n_chemical_formula_sum \"Ag16 Te16\"\n_cell_length_a 4.78356307\n_cell_length_b 8.96352613\n_cell_length_c 20.0509739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.4203290299999999 0.9947366 0.07149005 1.0000\n Ag Ag2 1.0 0.69664477 0.25 0.8403085899999999 1.0000\n Ag Ag3 1.0 0.57967097 0.4947366 0.92850995 1.0000\n Ag Ag4 1.0 0.19664476999999997 0.7500000000000003 0.65969141 1.0000\n Ag Ag5 1.0 0.28418493 0.7500000000000003 0.43999208 1.0000\n Ag Ag6 1.0 0.07967097 0.9947366 0.57149005 1.0000\n Ag Ag7 1.0 0.7841849299999999 0.25 0.06000792 1.0000\n Ag Ag8 1.0 0.4203290299999999 0.5052634 0.07149005 1.0000\n Ag Ag9 1.0 0.92032903 0.4947366 0.42850995 1.0000\n Ag Ag10 1.0 0.21581506999999997 0.7500000000000003 0.9399920799999999 1.0000\n Ag Ag11 1.0 0.57967097 0.0052634 0.92850995 1.0000\n Ag Ag12 1.0 0.07967097 0.5052634 0.57149005 1.0000\n Ag Ag13 1.0 0.3033552299999999 0.7500000000000003 0.15969141 1.0000\n Ag Ag14 1.0 0.71581507 0.25 0.56000792 1.0000\n Ag Ag15 1.0 0.80335523 0.25 0.34030859 1.0000\n Ag Ag16 1.0 0.92032903 0.0052634 0.42850995 1.0000\n Te Te1 1.0 0.54114595 0.01914898 0.65705226 1.0000\n Te Te2 1.0 0.041145949999999994 0.9808510200000001 0.8429477399999998 1.0000\n Te Te3 1.0 0.7038035199999999 0.7500000000000003 0.2615402 1.0000\n Te Te4 1.0 0.79619648 0.7500000000000003 0.7615402 1.0000\n Te Te5 1.0 0.041145949999999994 0.51914898 0.8429477399999998 1.0000\n Te Te6 1.0 0.79453871 0.7500000000000003 0.5179487 1.0000\n Te Te7 1.0 0.20380351999999993 0.25 0.23845980000000003 1.0000\n Te Te8 1.0 0.54114595 0.48085102 0.65705226 1.0000\n Te Te9 1.0 0.45885404999999996 0.51914898 0.34294774 1.0000\n Te Te10 1.0 0.20546128999999996 0.25 0.4820513 1.0000\n Te Te11 1.0 0.45885404999999996 0.9808510200000001 0.34294774 1.0000\n Te Te12 1.0 0.70546129 0.7500000000000003 0.0179487 1.0000\n Te Te13 1.0 0.95885405 0.01914898 0.15705226 1.0000\n Te Te14 1.0 0.29619648 0.25 0.7384598 1.0000\n Te Te15 1.0 0.29453871 0.25 0.9820513 1.0000\n Te Te16 1.0 0.95885405 0.48085102 0.15705226 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag16Te16Hg\n_chemical_formula_sum \"Ag16 Te16 Hg1\"\n_cell_length_a 4.78356307\n_cell_length_b 8.96352613\n_cell_length_c 20.0509739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.4203290299999999 0.9947366 0.07149005 1.0000\n Ag Ag2 1.0 0.69664477 0.25 0.8403085899999999 1.0000\n Ag Ag3 1.0 0.57967097 0.4947366 0.92850995 1.0000\n Ag Ag4 1.0 0.19664476999999997 0.7500000000000003 0.65969141 1.0000\n Ag Ag5 1.0 0.28418493 0.7500000000000003 0.43999208 1.0000\n Ag Ag6 1.0 0.07967097 0.9947366 0.57149005 1.0000\n Ag Ag7 1.0 0.7841849299999999 0.25 0.06000792 1.0000\n Ag Ag8 1.0 0.4203290299999999 0.5052634 0.07149005 1.0000\n Ag Ag9 1.0 0.92032903 0.4947366 0.42850995 1.0000\n Ag Ag10 1.0 0.21581506999999997 0.7500000000000003 0.9399920799999999 1.0000\n Ag Ag11 1.0 0.57967097 0.0052634 0.92850995 1.0000\n Ag Ag12 1.0 0.07967097 0.5052634 0.57149005 1.0000\n Ag Ag13 1.0 0.3033552299999999 0.7500000000000003 0.15969141 1.0000\n Ag Ag14 1.0 0.71581507 0.25 0.56000792 1.0000\n Ag Ag15 1.0 0.80335523 0.25 0.34030859 1.0000\n Ag Ag16 1.0 0.92032903 0.0052634 0.42850995 1.0000\n Te Te1 1.0 0.54114595 0.01914898 0.65705226 1.0000\n Te Te2 1.0 0.041145949999999994 0.9808510200000001 0.8429477399999998 1.0000\n Te Te3 1.0 0.7038035199999999 0.7500000000000003 0.2615402 1.0000\n Te Te4 1.0 0.79619648 0.7500000000000003 0.7615402 1.0000\n Te Te5 1.0 0.041145949999999994 0.51914898 0.8429477399999998 1.0000\n Te Te6 1.0 0.79453871 0.7500000000000003 0.5179487 1.0000\n Te Te7 1.0 0.20380351999999993 0.25 0.23845980000000003 1.0000\n Te Te8 1.0 0.54114595 0.48085102 0.65705226 1.0000\n Te Te9 1.0 0.45885404999999996 0.51914898 0.34294774 1.0000\n Te Te10 1.0 0.20546128999999996 0.25 0.4820513 1.0000\n Te Te11 1.0 0.45885404999999996 0.9808510200000001 0.34294774 1.0000\n Te Te12 1.0 0.70546129 0.7500000000000003 0.0179487 1.0000\n Te Te13 1.0 0.95885405 0.01914898 0.15705226 1.0000\n Te Te14 1.0 0.29619648 0.25 0.7384598 1.0000\n Te Te15 1.0 0.29453871 0.25 0.9820513 1.0000\n Te Te16 1.0 0.95885405 0.48085102 0.15705226 1.0000\n Hg Hg1 1.0 0.4253372825999999 0.5670897906000001 0.1067795497 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a096fcd-13fc-4844-8097-386f9b65ec5b", "mp_id": "mp-1228061", "action_prompt": "Insert a Co atom in the line between atoms at indices 11 and 1, and the inserted atom must be 7.00 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Cu2IBrO4Co\n_chemical_formula_sum \"Ba4 Cu2 I1 Br1 O4 Co1\"\n_cell_length_a 4.387598\n_cell_length_b 7.597728\n_cell_length_c 10.402026439999998\n_cell_angle_alpha 75.8020847\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.24840099999999998 0.74876 1.0000\n Ba Ba2 1.0 0.0 0.75374 0.743822 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.7515990000000004 0.25124 1.0000\n Ba Ba4 1.0 0.0 0.24626000000000015 0.256178 1.0000\n Cu Cu1 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n I I1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.43958800000000003 0.679446 1.0000\n O O2 1.0 0.4999999999999999 0.940835 0.6790379999999999 1.0000\n O O3 1.0 0.0 0.5604120000000001 0.320554 1.0000\n O O4 1.0 0.4999999999999999 0.05916500000000004 0.32096199999999997 1.0000\n Co Co1 1.0 0.060499999999999964 0.6696964250000002 0.6926559399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df3b7246-c69b-4bd6-bfc3-a1c0766a710d", "mp_id": "mp-1376216", "action_prompt": "Insert a Co atom in the line between atoms at indices 0 and 16, and the inserted atom must be 1.10 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4V8O16\n_chemical_formula_sum \"Mg4 V8 O16\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4V8O16Co\n_chemical_formula_sum \"Mg4 V8 O16 Co1\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n Co Co1 1.0 0.6305000000000001 0.6941362289999997 0.43648990500000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1732f78c-4f2a-4f29-ab11-2bfcce9ab78f", "mp_id": "mp-1213188", "action_prompt": "Insert a Al atom in the line between atoms at indices 11 and 0, and the inserted atom must be 0.45 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2AgHS2O10\n_chemical_formula_sum \"Cu2 Ag1 H1 S2 O10\"\n_cell_length_a 5.32762167\n_cell_length_b 5.32762167\n_cell_length_c 8.06640392\n_cell_angle_alpha 65.8263376\n_cell_angle_beta 65.8263376\n_cell_angle_gamma 70.17280704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.5 0.49999999999999994 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.583454 0.583454 0.20594900000000002 1.0000\n S S2 1.0 0.41654599999999997 0.41654599999999997 0.794051 1.0000\n O O1 1.0 0.8439399999999999 0.84394 0.547356 1.0000\n O O2 1.0 0.15606 0.15605999999999998 0.45264400000000005 1.0000\n O O3 1.0 0.6708450000000001 0.26374300000000006 0.260817 1.0000\n O O4 1.0 0.3291549999999999 0.7362569999999999 0.739183 1.0000\n O O5 1.0 0.7362569999999999 0.329155 0.739183 1.0000\n O O6 1.0 0.263743 0.6708450000000001 0.260817 1.0000\n O O7 1.0 0.3021610000000001 0.302161 0.000612 1.0000\n O O8 1.0 0.6978389999999999 0.6978390000000001 0.999388 1.0000\n O O9 1.0 0.6846090000000002 0.6846089999999999 0.307947 1.0000\n O O10 1.0 0.3153909999999999 0.3153909999999999 0.692053 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2AgHS2O10Al\n_chemical_formula_sum \"Cu2 Ag1 H1 S2 O10 Al1\"\n_cell_length_a 5.32762167\n_cell_length_b 5.32762167\n_cell_length_c 8.06640392\n_cell_angle_alpha 65.8263376\n_cell_angle_beta 65.8263376\n_cell_angle_gamma 70.17280704\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.5000000000000001 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.5 0.49999999999999994 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.583454 0.583454 0.20594900000000002 1.0000\n S S2 1.0 0.41654599999999997 0.41654599999999997 0.794051 1.0000\n O O1 1.0 0.8439399999999999 0.84394 0.547356 1.0000\n O O2 1.0 0.15606 0.15605999999999998 0.45264400000000005 1.0000\n O O3 1.0 0.6708450000000001 0.26374300000000006 0.260817 1.0000\n O O4 1.0 0.3291549999999999 0.7362569999999999 0.739183 1.0000\n O O5 1.0 0.7362569999999999 0.329155 0.739183 1.0000\n O O6 1.0 0.263743 0.6708450000000001 0.260817 1.0000\n O O7 1.0 0.3021610000000001 0.302161 0.000612 1.0000\n O O8 1.0 0.6978389999999999 0.6978390000000001 0.999388 1.0000\n O O9 1.0 0.6846090000000002 0.6846089999999999 0.307947 1.0000\n O O10 1.0 0.3153909999999999 0.3153909999999999 0.692053 1.0000\n Al Al1 1.0 0.29516518100000005 0.581622615 0.292628339 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "32d68790-bb3b-4767-9c0a-fa2a9683ccd1", "mp_id": "mp-674343", "action_prompt": "Insert a Mc atom in the line between atoms at indices 31 and 11, and the inserted atom must be 15.90 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti10Cu7S20\n_chemical_formula_sum \"Ti10 Cu7 S20\"\n_cell_length_a 6.66552105\n_cell_length_b 6.66552105\n_cell_length_c 29.648604719999998\n_cell_angle_alpha 81.87447903999998\n_cell_angle_beta 81.87447903999998\n_cell_angle_gamma 29.905861820000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.002904999999999922 0.0029050000000000117 0.99899 1.0000\n Ti Ti2 1.0 0.49922300000000014 0.49922299999999975 0.8999200000000002 1.0000\n Ti Ti3 1.0 0.0022530000000000328 0.0022530000000000085 0.80023 1.0000\n Ti Ti4 1.0 0.4977580000000001 0.49775799999999976 0.6995710000000004 1.0000\n Ti Ti5 1.0 0.5021159999999998 0.5021160000000001 0.500477 1.0000\n Ti Ti6 1.0 0.9999080000000005 0.9999079999999999 0.600102 1.0000\n Ti Ti7 1.0 0.99779 0.99779 0.399649 1.0000\n Ti Ti8 1.0 0.4999790000000001 0.49997899999999984 0.300188 1.0000\n Ti Ti9 1.0 0.0017649999999999949 0.0017650000000000046 0.200342 1.0000\n Ti Ti10 1.0 0.5015670000000003 0.501567 0.099981 1.0000\n Cu Cu1 1.0 0.7108270000000001 0.710827 0.6850170000000001 1.0000\n Cu Cu2 1.0 0.7887709999999999 0.7887709999999998 0.814972 1.0000\n Cu Cu3 1.0 0.21075200000000013 0.21075199999999988 0.385053 1.0000\n Cu Cu4 1.0 0.28907700000000003 0.289077 0.514965 1.0000\n Cu Cu5 1.0 0.7874010000000002 0.7874009999999997 0.216465 1.0000\n Cu Cu6 1.0 0.28604599999999997 0.286046 0.11411700000000002 1.0000\n Cu Cu7 1.0 0.7876670000000002 0.7876669999999998 0.012682 1.0000\n S S1 1.0 0.3826540000000002 0.38265399999999994 0.973283 1.0000\n S S2 1.0 0.885902 0.8859019999999999 0.8743950000000001 1.0000\n S S3 1.0 0.11062300000000017 0.11062299999999987 0.92592 1.0000\n S S4 1.0 0.38362999999999997 0.3836299999999998 0.7732810000000003 1.0000\n S S5 1.0 0.6150539999999999 0.6150539999999998 0.8262100000000001 1.0000\n S S6 1.0 0.8844330000000004 0.8844329999999998 0.674166 1.0000\n S S7 1.0 0.11608500000000005 0.116085 0.726701 1.0000\n S S8 1.0 0.38650900000000005 0.38650899999999994 0.574814 1.0000\n S S9 1.0 0.613466 0.613466 0.625168 1.0000\n S S10 1.0 0.8836510000000004 0.8836509999999995 0.473264 1.0000\n S S11 1.0 0.11556899999999994 0.11556899999999998 0.5258710000000001 1.0000\n S S12 1.0 0.3843710000000001 0.3843709999999999 0.374155 1.0000\n S S13 1.0 0.6162979999999999 0.616298 0.4267230000000002 1.0000\n S S14 1.0 0.8868140000000004 0.886814 0.275182 1.0000\n S S15 1.0 0.11334100000000007 0.11334099999999994 0.32522 1.0000\n S S16 1.0 0.3823460000000001 0.382346 0.174857 1.0000\n S S17 1.0 0.6146270000000005 0.6146269999999998 0.225483 1.0000\n S S18 1.0 0.8826270000000005 0.882627 0.07406900000000002 1.0000\n S S19 1.0 0.11358800000000005 0.11358799999999994 0.125872 1.0000\n S S20 1.0 0.6146030000000001 0.6146029999999998 0.025849000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti10Cu7S20Mc\n_chemical_formula_sum \"Ti10 Cu7 S20 Mc1\"\n_cell_length_a 6.66552105\n_cell_length_b 6.66552105\n_cell_length_c 29.648604719999998\n_cell_angle_alpha 81.87447903999998\n_cell_angle_beta 81.87447903999998\n_cell_angle_gamma 29.905861820000016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.002904999999999922 0.0029050000000000117 0.99899 1.0000\n Ti Ti2 1.0 0.49922300000000014 0.49922299999999975 0.8999200000000002 1.0000\n Ti Ti3 1.0 0.0022530000000000328 0.0022530000000000085 0.80023 1.0000\n Ti Ti4 1.0 0.4977580000000001 0.49775799999999976 0.6995710000000004 1.0000\n Ti Ti5 1.0 0.5021159999999998 0.5021160000000001 0.500477 1.0000\n Ti Ti6 1.0 0.9999080000000005 0.9999079999999999 0.600102 1.0000\n Ti Ti7 1.0 0.99779 0.99779 0.399649 1.0000\n Ti Ti8 1.0 0.4999790000000001 0.49997899999999984 0.300188 1.0000\n Ti Ti9 1.0 0.0017649999999999949 0.0017650000000000046 0.200342 1.0000\n Ti Ti10 1.0 0.5015670000000003 0.501567 0.099981 1.0000\n Cu Cu1 1.0 0.7108270000000001 0.710827 0.6850170000000001 1.0000\n Cu Cu2 1.0 0.7887709999999999 0.7887709999999998 0.814972 1.0000\n Cu Cu3 1.0 0.21075200000000013 0.21075199999999988 0.385053 1.0000\n Cu Cu4 1.0 0.28907700000000003 0.289077 0.514965 1.0000\n Cu Cu5 1.0 0.7874010000000002 0.7874009999999997 0.216465 1.0000\n Cu Cu6 1.0 0.28604599999999997 0.286046 0.11411700000000002 1.0000\n Cu Cu7 1.0 0.7876670000000002 0.7876669999999998 0.012682 1.0000\n S S1 1.0 0.3826540000000002 0.38265399999999994 0.973283 1.0000\n S S2 1.0 0.885902 0.8859019999999999 0.8743950000000001 1.0000\n S S3 1.0 0.11062300000000017 0.11062299999999987 0.92592 1.0000\n S S4 1.0 0.38362999999999997 0.3836299999999998 0.7732810000000003 1.0000\n S S5 1.0 0.6150539999999999 0.6150539999999998 0.8262100000000001 1.0000\n S S6 1.0 0.8844330000000004 0.8844329999999998 0.674166 1.0000\n S S7 1.0 0.11608500000000005 0.116085 0.726701 1.0000\n S S8 1.0 0.38650900000000005 0.38650899999999994 0.574814 1.0000\n S S9 1.0 0.613466 0.613466 0.625168 1.0000\n S S10 1.0 0.8836510000000004 0.8836509999999995 0.473264 1.0000\n S S11 1.0 0.11556899999999994 0.11556899999999998 0.5258710000000001 1.0000\n S S12 1.0 0.3843710000000001 0.3843709999999999 0.374155 1.0000\n S S13 1.0 0.6162979999999999 0.616298 0.4267230000000002 1.0000\n S S14 1.0 0.8868140000000004 0.886814 0.275182 1.0000\n S S15 1.0 0.11334100000000007 0.11334099999999994 0.32522 1.0000\n S S16 1.0 0.3823460000000001 0.382346 0.174857 1.0000\n S S17 1.0 0.6146270000000005 0.6146269999999998 0.225483 1.0000\n S S18 1.0 0.8826270000000005 0.882627 0.07406900000000002 1.0000\n S S19 1.0 0.11358800000000005 0.11358799999999994 0.125872 1.0000\n S S20 1.0 0.6146030000000001 0.6146029999999998 0.025849000000000004 1.0000\n Mc Mc1 1.0 0.7104211199999997 0.7104211199999998 0.7581607680000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30ffaf8e-d2ee-45cc-abf0-3e10f500986e", "mp_id": "mp-740718", "action_prompt": "Insert a Db atom in the line between atoms at indices 48 and 14, and the inserted atom must be 5.80 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8H48N16Cl24\n_chemical_formula_sum \"Al8 H48 N16 Cl24\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8H48N16Cl24Db\n_chemical_formula_sum \"Al8 H48 N16 Cl24 Db1\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n Db Db1 1.0 0.47368121500000004 0.596200685 0.33837896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fff1a12b-2aba-43f5-8304-d26a3fa635d6", "mp_id": "mp-1194795", "action_prompt": "Insert a Bi atom in the line between atoms at indices 80 and 68, and the inserted atom must be 5.64 angstrom from atom at 80 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba28Ge4B12Br4O52\n_chemical_formula_sum \"Ba28 Ge4 B12 Br4 O52\"\n_cell_length_a 7.56704942\n_cell_length_b 11.3320778\n_cell_length_c 20.66018911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5323173 0.49999999999999983 0.72565549 1.0000\n Ba Ba2 1.0 0.4676827 0.49999999999999983 0.27434451 1.0000\n Ba Ba3 1.0 0.9676827000000002 0.49999999999999983 0.22565548999999996 1.0000\n Ba Ba4 1.0 0.0323173 0.49999999999999983 0.77434451 1.0000\n Ba Ba5 1.0 0.61774637 0.0 0.62764919 1.0000\n Ba Ba6 1.0 0.38225363 0.0 0.3723508099999999 1.0000\n Ba Ba7 1.0 0.8822536300000003 0.0 0.12764919 1.0000\n Ba Ba8 1.0 0.11774637 0.0 0.87235081 1.0000\n Ba Ba9 1.0 0.8659468000000003 0.49999999999999983 0.58348846 1.0000\n Ba Ba10 1.0 0.1340532 0.49999999999999983 0.41651153999999996 1.0000\n Ba Ba11 1.0 0.6340532 0.49999999999999983 0.08348846 1.0000\n Ba Ba12 1.0 0.3659468 0.49999999999999983 0.9165115399999999 1.0000\n Ba Ba13 1.0 0.0 0.18832309 0.4999999999999999 1.0000\n Ba Ba14 1.0 0.49999999999999994 0.8116769099999999 0.0 1.0000\n Ba Ba15 1.0 0.0 0.8116769099999999 0.4999999999999999 1.0000\n Ba Ba16 1.0 0.49999999999999994 0.18832309 0.0 1.0000\n Ba Ba17 1.0 0.49999999999999994 0.26921867999999993 0.4999999999999999 1.0000\n Ba Ba18 1.0 0.0 0.73078132 0.0 1.0000\n Ba Ba19 1.0 0.49999999999999994 0.73078132 0.4999999999999999 1.0000\n Ba Ba20 1.0 0.0 0.26921867999999993 0.0 1.0000\n Ba Ba21 1.0 0.20877505 0.23550848 0.6841 1.0000\n Ba Ba22 1.0 0.79122495 0.23550848 0.3159 1.0000\n Ba Ba23 1.0 0.29122495 0.76449152 0.1841 1.0000\n Ba Ba24 1.0 0.70877505 0.76449152 0.8158999999999998 1.0000\n Ba Ba25 1.0 0.79122495 0.76449152 0.3159 1.0000\n Ba Ba26 1.0 0.20877505 0.76449152 0.6841 1.0000\n Ba Ba27 1.0 0.70877505 0.23550848 0.8158999999999998 1.0000\n Ba Ba28 1.0 0.29122495 0.23550848 0.1841 1.0000\n Ge Ge1 1.0 0.29103096 0.49999999999999983 0.58293064 1.0000\n Ge Ge2 1.0 0.7089690400000002 0.49999999999999983 0.41706935999999994 1.0000\n Ge Ge3 1.0 0.20896904 0.49999999999999983 0.08293064 1.0000\n Ge Ge4 1.0 0.79103096 0.49999999999999983 0.91706936 1.0000\n B B1 1.0 0.72600764 0.27825555 0.65958283 1.0000\n B B2 1.0 0.27399236 0.27825555 0.34041717 1.0000\n B B3 1.0 0.77399236 0.72174445 0.15958283 1.0000\n B B4 1.0 0.22600764000000004 0.72174445 0.8404171699999999 1.0000\n B B5 1.0 0.27399236 0.72174445 0.34041717 1.0000\n B B6 1.0 0.72600764 0.72174445 0.65958283 1.0000\n B B7 1.0 0.22600764000000004 0.27825555 0.8404171699999999 1.0000\n B B8 1.0 0.77399236 0.27825555 0.15958283 1.0000\n B B9 1.0 0.28052304 0.0 0.54870007 1.0000\n B B10 1.0 0.71947696 0.0 0.45129992999999996 1.0000\n B B11 1.0 0.21947696 0.0 0.04870006999999999 1.0000\n B B12 1.0 0.78052304 0.0 0.9512999299999999 1.0000\n Br Br1 1.0 0.9533637700000004 0.0 0.72138457 1.0000\n Br Br2 1.0 0.04663623 0.0 0.27861543 1.0000\n Br Br3 1.0 0.54663623 0.0 0.22138456999999995 1.0000\n Br Br4 1.0 0.45336377 0.0 0.77861543 1.0000\n O O1 1.0 0.7770297900000003 0.0 0.5151372399999999 1.0000\n O O2 1.0 0.22297021000000003 0.0 0.48486275999999995 1.0000\n O O3 1.0 0.72297021 0.0 0.01513724 1.0000\n O O4 1.0 0.27702979 0.0 0.9848627599999998 1.0000\n O O5 1.0 0.33307763 0.6445333399999998 0.8040355 1.0000\n O O6 1.0 0.66692237 0.6445333399999998 0.1959645 1.0000\n O O7 1.0 0.16692237000000007 0.3554666599999999 0.3040355 1.0000\n O O8 1.0 0.8330776300000002 0.3554666599999999 0.6959645 1.0000\n O O9 1.0 0.66692237 0.3554666599999999 0.1959645 1.0000\n O O10 1.0 0.33307763 0.3554666599999999 0.8040355 1.0000\n O O11 1.0 0.8330776300000002 0.6445333399999998 0.6959645 1.0000\n O O12 1.0 0.16692237000000007 0.6445333399999998 0.3040355 1.0000\n O O13 1.0 0.5669764000000004 0.24169434 0.6868970099999999 1.0000\n O O14 1.0 0.4330236000000002 0.24169434 0.31310298999999997 1.0000\n O O15 1.0 0.9330236 0.75830566 0.18689701 1.0000\n O O16 1.0 0.0669764 0.75830566 0.81310299 1.0000\n O O17 1.0 0.4330236000000002 0.75830566 0.31310298999999997 1.0000\n O O18 1.0 0.5669764000000004 0.75830566 0.6868970099999999 1.0000\n O O19 1.0 0.0669764 0.24169434 0.81310299 1.0000\n O O20 1.0 0.9330236 0.24169434 0.18689701 1.0000\n O O21 1.0 0.31103234 0.10686255999999998 0.58017375 1.0000\n O O22 1.0 0.68896766 0.10686255999999998 0.41982624999999996 1.0000\n O O23 1.0 0.18896766000000004 0.89313744 0.08017374999999999 1.0000\n O O24 1.0 0.81103234 0.89313744 0.91982625 1.0000\n O O25 1.0 0.68896766 0.89313744 0.41982624999999996 1.0000\n O O26 1.0 0.31103234 0.89313744 0.58017375 1.0000\n O O27 1.0 0.81103234 0.10686255999999998 0.91982625 1.0000\n O O28 1.0 0.18896766000000004 0.10686255999999998 0.08017374999999999 1.0000\n O O29 1.0 0.77828258 0.24397051999999997 0.5979913899999999 1.0000\n O O30 1.0 0.22171742 0.24397051999999997 0.40200861 1.0000\n O O31 1.0 0.7217174200000002 0.7560294799999999 0.09799138999999998 1.0000\n O O32 1.0 0.27828258 0.7560294799999999 0.9020086099999999 1.0000\n O O33 1.0 0.22171742 0.7560294799999999 0.40200861 1.0000\n O O34 1.0 0.77828258 0.7560294799999999 0.5979913899999999 1.0000\n O O35 1.0 0.27828258 0.24397051999999997 0.9020086099999999 1.0000\n O O36 1.0 0.7217174200000002 0.24397051999999997 0.09799138999999998 1.0000\n O O37 1.0 0.19376247 0.37433635 0.54557989 1.0000\n O O38 1.0 0.80623753 0.37433635 0.45442011 1.0000\n O O39 1.0 0.30623753 0.62566365 0.04557989 1.0000\n O O40 1.0 0.6937624700000001 0.62566365 0.9544201099999998 1.0000\n O O41 1.0 0.80623753 0.62566365 0.45442011 1.0000\n O O42 1.0 0.19376247 0.62566365 0.54557989 1.0000\n O O43 1.0 0.6937624700000001 0.37433635 0.9544201099999998 1.0000\n O O44 1.0 0.30623753 0.37433635 0.04557989 1.0000\n O O45 1.0 0.21802095000000002 0.49999999999999983 0.66525088 1.0000\n O O46 1.0 0.78197905 0.49999999999999983 0.33474912 1.0000\n O O47 1.0 0.28197905 0.49999999999999983 0.16525088 1.0000\n O O48 1.0 0.71802095 0.49999999999999983 0.83474912 1.0000\n O O49 1.0 0.52333089 0.49999999999999983 0.5807505499999999 1.0000\n O O50 1.0 0.4766691100000002 0.49999999999999983 0.41924945 1.0000\n O O51 1.0 0.97666911 0.49999999999999983 0.08075055 1.0000\n O O52 1.0 0.02333089 0.49999999999999983 0.9192494499999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba28Ge4B12Br4O52Bi\n_chemical_formula_sum \"Ba28 Ge4 B12 Br4 O52 Bi1\"\n_cell_length_a 7.56704942\n_cell_length_b 11.3320778\n_cell_length_c 20.66018911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5323173 0.49999999999999983 0.72565549 1.0000\n Ba Ba2 1.0 0.4676827 0.49999999999999983 0.27434451 1.0000\n Ba Ba3 1.0 0.9676827000000002 0.49999999999999983 0.22565548999999996 1.0000\n Ba Ba4 1.0 0.0323173 0.49999999999999983 0.77434451 1.0000\n Ba Ba5 1.0 0.61774637 0.0 0.62764919 1.0000\n Ba Ba6 1.0 0.38225363 0.0 0.3723508099999999 1.0000\n Ba Ba7 1.0 0.8822536300000003 0.0 0.12764919 1.0000\n Ba Ba8 1.0 0.11774637 0.0 0.87235081 1.0000\n Ba Ba9 1.0 0.8659468000000003 0.49999999999999983 0.58348846 1.0000\n Ba Ba10 1.0 0.1340532 0.49999999999999983 0.41651153999999996 1.0000\n Ba Ba11 1.0 0.6340532 0.49999999999999983 0.08348846 1.0000\n Ba Ba12 1.0 0.3659468 0.49999999999999983 0.9165115399999999 1.0000\n Ba Ba13 1.0 0.0 0.18832309 0.4999999999999999 1.0000\n Ba Ba14 1.0 0.49999999999999994 0.8116769099999999 0.0 1.0000\n Ba Ba15 1.0 0.0 0.8116769099999999 0.4999999999999999 1.0000\n Ba Ba16 1.0 0.49999999999999994 0.18832309 0.0 1.0000\n Ba Ba17 1.0 0.49999999999999994 0.26921867999999993 0.4999999999999999 1.0000\n Ba Ba18 1.0 0.0 0.73078132 0.0 1.0000\n Ba Ba19 1.0 0.49999999999999994 0.73078132 0.4999999999999999 1.0000\n Ba Ba20 1.0 0.0 0.26921867999999993 0.0 1.0000\n Ba Ba21 1.0 0.20877505 0.23550848 0.6841 1.0000\n Ba Ba22 1.0 0.79122495 0.23550848 0.3159 1.0000\n Ba Ba23 1.0 0.29122495 0.76449152 0.1841 1.0000\n Ba Ba24 1.0 0.70877505 0.76449152 0.8158999999999998 1.0000\n Ba Ba25 1.0 0.79122495 0.76449152 0.3159 1.0000\n Ba Ba26 1.0 0.20877505 0.76449152 0.6841 1.0000\n Ba Ba27 1.0 0.70877505 0.23550848 0.8158999999999998 1.0000\n Ba Ba28 1.0 0.29122495 0.23550848 0.1841 1.0000\n Ge Ge1 1.0 0.29103096 0.49999999999999983 0.58293064 1.0000\n Ge Ge2 1.0 0.7089690400000002 0.49999999999999983 0.41706935999999994 1.0000\n Ge Ge3 1.0 0.20896904 0.49999999999999983 0.08293064 1.0000\n Ge Ge4 1.0 0.79103096 0.49999999999999983 0.91706936 1.0000\n B B1 1.0 0.72600764 0.27825555 0.65958283 1.0000\n B B2 1.0 0.27399236 0.27825555 0.34041717 1.0000\n B B3 1.0 0.77399236 0.72174445 0.15958283 1.0000\n B B4 1.0 0.22600764000000004 0.72174445 0.8404171699999999 1.0000\n B B5 1.0 0.27399236 0.72174445 0.34041717 1.0000\n B B6 1.0 0.72600764 0.72174445 0.65958283 1.0000\n B B7 1.0 0.22600764000000004 0.27825555 0.8404171699999999 1.0000\n B B8 1.0 0.77399236 0.27825555 0.15958283 1.0000\n B B9 1.0 0.28052304 0.0 0.54870007 1.0000\n B B10 1.0 0.71947696 0.0 0.45129992999999996 1.0000\n B B11 1.0 0.21947696 0.0 0.04870006999999999 1.0000\n B B12 1.0 0.78052304 0.0 0.9512999299999999 1.0000\n Br Br1 1.0 0.9533637700000004 0.0 0.72138457 1.0000\n Br Br2 1.0 0.04663623 0.0 0.27861543 1.0000\n Br Br3 1.0 0.54663623 0.0 0.22138456999999995 1.0000\n Br Br4 1.0 0.45336377 0.0 0.77861543 1.0000\n O O1 1.0 0.7770297900000003 0.0 0.5151372399999999 1.0000\n O O2 1.0 0.22297021000000003 0.0 0.48486275999999995 1.0000\n O O3 1.0 0.72297021 0.0 0.01513724 1.0000\n O O4 1.0 0.27702979 0.0 0.9848627599999998 1.0000\n O O5 1.0 0.33307763 0.6445333399999998 0.8040355 1.0000\n O O6 1.0 0.66692237 0.6445333399999998 0.1959645 1.0000\n O O7 1.0 0.16692237000000007 0.3554666599999999 0.3040355 1.0000\n O O8 1.0 0.8330776300000002 0.3554666599999999 0.6959645 1.0000\n O O9 1.0 0.66692237 0.3554666599999999 0.1959645 1.0000\n O O10 1.0 0.33307763 0.3554666599999999 0.8040355 1.0000\n O O11 1.0 0.8330776300000002 0.6445333399999998 0.6959645 1.0000\n O O12 1.0 0.16692237000000007 0.6445333399999998 0.3040355 1.0000\n O O13 1.0 0.5669764000000004 0.24169434 0.6868970099999999 1.0000\n O O14 1.0 0.4330236000000002 0.24169434 0.31310298999999997 1.0000\n O O15 1.0 0.9330236 0.75830566 0.18689701 1.0000\n O O16 1.0 0.0669764 0.75830566 0.81310299 1.0000\n O O17 1.0 0.4330236000000002 0.75830566 0.31310298999999997 1.0000\n O O18 1.0 0.5669764000000004 0.75830566 0.6868970099999999 1.0000\n O O19 1.0 0.0669764 0.24169434 0.81310299 1.0000\n O O20 1.0 0.9330236 0.24169434 0.18689701 1.0000\n O O21 1.0 0.31103234 0.10686255999999998 0.58017375 1.0000\n O O22 1.0 0.68896766 0.10686255999999998 0.41982624999999996 1.0000\n O O23 1.0 0.18896766000000004 0.89313744 0.08017374999999999 1.0000\n O O24 1.0 0.81103234 0.89313744 0.91982625 1.0000\n O O25 1.0 0.68896766 0.89313744 0.41982624999999996 1.0000\n O O26 1.0 0.31103234 0.89313744 0.58017375 1.0000\n O O27 1.0 0.81103234 0.10686255999999998 0.91982625 1.0000\n O O28 1.0 0.18896766000000004 0.10686255999999998 0.08017374999999999 1.0000\n O O29 1.0 0.77828258 0.24397051999999997 0.5979913899999999 1.0000\n O O30 1.0 0.22171742 0.24397051999999997 0.40200861 1.0000\n O O31 1.0 0.7217174200000002 0.7560294799999999 0.09799138999999998 1.0000\n O O32 1.0 0.27828258 0.7560294799999999 0.9020086099999999 1.0000\n O O33 1.0 0.22171742 0.7560294799999999 0.40200861 1.0000\n O O34 1.0 0.77828258 0.7560294799999999 0.5979913899999999 1.0000\n O O35 1.0 0.27828258 0.24397051999999997 0.9020086099999999 1.0000\n O O36 1.0 0.7217174200000002 0.24397051999999997 0.09799138999999998 1.0000\n O O37 1.0 0.19376247 0.37433635 0.54557989 1.0000\n O O38 1.0 0.80623753 0.37433635 0.45442011 1.0000\n O O39 1.0 0.30623753 0.62566365 0.04557989 1.0000\n O O40 1.0 0.6937624700000001 0.62566365 0.9544201099999998 1.0000\n O O41 1.0 0.80623753 0.62566365 0.45442011 1.0000\n O O42 1.0 0.19376247 0.62566365 0.54557989 1.0000\n O O43 1.0 0.6937624700000001 0.37433635 0.9544201099999998 1.0000\n O O44 1.0 0.30623753 0.37433635 0.04557989 1.0000\n O O45 1.0 0.21802095000000002 0.49999999999999983 0.66525088 1.0000\n O O46 1.0 0.78197905 0.49999999999999983 0.33474912 1.0000\n O O47 1.0 0.28197905 0.49999999999999983 0.16525088 1.0000\n O O48 1.0 0.71802095 0.49999999999999983 0.83474912 1.0000\n O O49 1.0 0.52333089 0.49999999999999983 0.5807505499999999 1.0000\n O O50 1.0 0.4766691100000002 0.49999999999999983 0.41924945 1.0000\n O O51 1.0 0.97666911 0.49999999999999983 0.08075055 1.0000\n O O52 1.0 0.02333089 0.49999999999999983 0.9192494499999999 1.0000\n Bi Bi1 1.0 0.28271951036000004 0.31264847364 0.52369540062 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0a2e15d-29eb-47e2-b150-c1d297959684", "mp_id": "mp-1349418", "action_prompt": "Insert a Pd atom in the line between atoms at indices 35 and 17, and the inserted atom must be 2.49 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Mo12O28\n_chemical_formula_sum \"Mg4 Mo12 O28\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Mo12O28Pd\n_chemical_formula_sum \"Mg4 Mo12 O28 Pd1\"\n_cell_length_a 5.765112\n_cell_length_b 9.952709\n_cell_length_c 11.030421\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.377935 0.06653900000000001 0.25 1.0000\n Mg Mg2 1.0 0.8779349999999999 0.433461 0.7499999999999999 1.0000\n Mg Mg3 1.0 0.622065 0.9334610000000001 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.122065 0.5665390000000001 0.25 1.0000\n Mo Mo1 1.0 0.697159 0.672843 0.980195 1.0000\n Mo Mo2 1.0 0.197159 0.8271570000000001 0.019805 1.0000\n Mo Mo3 1.0 0.302841 0.327157 0.480195 1.0000\n Mo Mo4 1.0 0.802841 0.172843 0.519805 1.0000\n Mo Mo5 1.0 0.709429 0.7956980000000001 0.25 1.0000\n Mo Mo6 1.0 0.209429 0.704302 0.7499999999999999 1.0000\n Mo Mo7 1.0 0.290571 0.204302 0.7499999999999999 1.0000\n Mo Mo8 1.0 0.7905709999999999 0.295698 0.25 1.0000\n Mo Mo9 1.0 0.197159 0.8271570000000001 0.480195 1.0000\n Mo Mo10 1.0 0.697159 0.672843 0.519805 1.0000\n Mo Mo11 1.0 0.802841 0.172843 0.980195 1.0000\n Mo Mo12 1.0 0.302841 0.327157 0.019805 1.0000\n O O1 1.0 0.054444 0.277586 0.8825669999999999 1.0000\n O O2 1.0 0.554444 0.22241400000000003 0.11743299999999998 1.0000\n O O3 1.0 0.9455559999999998 0.722414 0.382567 1.0000\n O O4 1.0 0.445556 0.7775860000000001 0.617433 1.0000\n O O5 1.0 0.9455559999999998 0.722414 0.11743299999999998 1.0000\n O O6 1.0 0.445556 0.7775860000000001 0.8825669999999999 1.0000\n O O7 1.0 0.054444 0.277586 0.617433 1.0000\n O O8 1.0 0.554444 0.22241400000000003 0.382567 1.0000\n O O9 1.0 0.520277 0.25423200000000007 0.883273 1.0000\n O O10 1.0 0.020277 0.245768 0.116727 1.0000\n O O11 1.0 0.479723 0.745768 0.383273 1.0000\n O O12 1.0 0.979723 0.7542320000000001 0.616727 1.0000\n O O13 1.0 0.479723 0.745768 0.116727 1.0000\n O O14 1.0 0.979723 0.7542320000000001 0.883273 1.0000\n O O15 1.0 0.520277 0.25423200000000007 0.616727 1.0000\n O O16 1.0 0.020277 0.245768 0.383273 1.0000\n O O17 1.0 0.803998 0.480404 0.25 1.0000\n O O18 1.0 0.303998 0.019596 0.7499999999999999 1.0000\n O O19 1.0 0.196002 0.519596 0.7499999999999999 1.0000\n O O20 1.0 0.696002 0.980404 0.25 1.0000\n O O21 1.0 0.7700939999999998 0.013487000000000004 0.601151 1.0000\n O O22 1.0 0.270094 0.486513 0.39884899999999995 1.0000\n O O23 1.0 0.22990599999999997 0.986513 0.101151 1.0000\n O O24 1.0 0.729906 0.513487 0.898849 1.0000\n O O25 1.0 0.22990599999999997 0.986513 0.39884899999999995 1.0000\n O O26 1.0 0.729906 0.513487 0.601151 1.0000\n O O27 1.0 0.7700939999999998 0.013487000000000004 0.898849 1.0000\n O O28 1.0 0.270094 0.486513 0.101151 1.0000\n Pd Pd1 1.0 0.6504203239999999 0.7363312200000001 0.207313426 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd95e8c8-24e7-42b3-a18c-ca49ee2f7bdc", "mp_id": "mp-629560", "action_prompt": "Insert a At atom in the line between atoms at indices 31 and 0, and the inserted atom must be 1.76 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6C18Se4O18\n_chemical_formula_sum \"Fe6 C18 Se4 O18\"\n_cell_length_a 6.83787\n_cell_length_b 9.24919726\n_cell_length_c 13.13652296\n_cell_angle_alpha 94.02188344\n_cell_angle_beta 94.43545899\n_cell_angle_gamma 111.00583358\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.07535299999999998 0.7320189999999998 0.339548 1.0000\n Fe Fe2 1.0 0.215825 0.803717 0.157827 1.0000\n Fe Fe3 1.0 0.924647 0.267981 0.660452 1.0000\n Fe Fe4 1.0 0.371522 0.09488199999999995 0.254674 1.0000\n Fe Fe5 1.0 0.784175 0.19628299999999999 0.842173 1.0000\n Fe Fe6 1.0 0.628478 0.905118 0.745326 1.0000\n C C1 1.0 0.20472700000000002 0.383 0.679551 1.0000\n C C2 1.0 0.593022 0.27420999999999995 0.883421 1.0000\n C C3 1.0 0.795273 0.617 0.320449 1.0000\n C C4 1.0 0.29481400000000013 0.227108 0.17759 1.0000\n C C5 1.0 0.601194 0.802675 0.622149 1.0000\n C C6 1.0 0.914652 0.18354799999999993 0.533679 1.0000\n C C7 1.0 0.22264799999999987 0.9130959999999998 0.051708000000000004 1.0000\n C C8 1.0 0.08534800000000002 0.816452 0.466321 1.0000\n C C9 1.0 0.39880600000000005 0.19732500000000003 0.37785100000000005 1.0000\n C C10 1.0 0.9953190000000001 0.62938 0.116892 1.0000\n C C11 1.0 0.7773520000000002 0.08690399999999995 0.948292 1.0000\n C C12 1.0 0.705186 0.772892 0.82241 1.0000\n C C13 1.0 0.142505 0.566586 0.371033 1.0000\n C C14 1.0 0.6459190000000001 0.181301 0.23099100000000003 1.0000\n C C15 1.0 0.354081 0.818699 0.769009 1.0000\n C C16 1.0 0.406978 0.72579 0.116579 1.0000\n C C17 1.0 0.004681000000000034 0.37062 0.883108 1.0000\n C C18 1.0 0.857495 0.433414 0.628967 1.0000\n Se Se1 1.0 0.4340859999999998 0.8789939999999997 0.319362 1.0000\n Se Se2 1.0 0.009990999999999972 0.9272939999999998 0.24791 1.0000\n Se Se3 1.0 0.565914 0.12100599999999999 0.680638 1.0000\n Se Se4 1.0 0.9900090000000001 0.07270600000000002 0.7520900000000001 1.0000\n O O1 1.0 0.222019 0.97649 0.978132 1.0000\n O O2 1.0 0.5786499999999999 0.739719 0.540089 1.0000\n O O3 1.0 0.903623 0.127121 0.450638 1.0000\n O O4 1.0 0.752056 0.687867 0.870458 1.0000\n O O5 1.0 0.8196790000000002 0.540065 0.606048 1.0000\n O O6 1.0 0.145553 0.48372 0.915438 1.0000\n O O7 1.0 0.777981 0.02351 0.021867999999999995 1.0000\n O O8 1.0 0.42134999999999995 0.260281 0.45991100000000007 1.0000\n O O9 1.0 0.47147400000000006 0.324187 0.911925 1.0000\n O O10 1.0 0.616261 0.543433 0.309412 1.0000\n O O11 1.0 0.383739 0.45656699999999983 0.690588 1.0000\n O O12 1.0 0.8544469999999997 0.5162799999999999 0.084562 1.0000\n O O13 1.0 0.24794399999999997 0.312133 0.129542 1.0000\n O O14 1.0 0.180321 0.4599349999999999 0.393952 1.0000\n O O15 1.0 0.821884 0.24154999999999996 0.219456 1.0000\n O O16 1.0 0.528526 0.675813 0.08807500000000001 1.0000\n O O17 1.0 0.17811600000000002 0.75845 0.780544 1.0000\n O O18 1.0 0.09637699999999998 0.872879 0.549362 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6C18Se4O18At\n_chemical_formula_sum \"Fe6 C18 Se4 O18 At1\"\n_cell_length_a 6.83787\n_cell_length_b 9.24919726\n_cell_length_c 13.13652296\n_cell_angle_alpha 94.02188344\n_cell_angle_beta 94.43545899\n_cell_angle_gamma 111.00583358\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.07535299999999998 0.7320189999999998 0.339548 1.0000\n Fe Fe2 1.0 0.215825 0.803717 0.157827 1.0000\n Fe Fe3 1.0 0.924647 0.267981 0.660452 1.0000\n Fe Fe4 1.0 0.371522 0.09488199999999995 0.254674 1.0000\n Fe Fe5 1.0 0.784175 0.19628299999999999 0.842173 1.0000\n Fe Fe6 1.0 0.628478 0.905118 0.745326 1.0000\n C C1 1.0 0.20472700000000002 0.383 0.679551 1.0000\n C C2 1.0 0.593022 0.27420999999999995 0.883421 1.0000\n C C3 1.0 0.795273 0.617 0.320449 1.0000\n C C4 1.0 0.29481400000000013 0.227108 0.17759 1.0000\n C C5 1.0 0.601194 0.802675 0.622149 1.0000\n C C6 1.0 0.914652 0.18354799999999993 0.533679 1.0000\n C C7 1.0 0.22264799999999987 0.9130959999999998 0.051708000000000004 1.0000\n C C8 1.0 0.08534800000000002 0.816452 0.466321 1.0000\n C C9 1.0 0.39880600000000005 0.19732500000000003 0.37785100000000005 1.0000\n C C10 1.0 0.9953190000000001 0.62938 0.116892 1.0000\n C C11 1.0 0.7773520000000002 0.08690399999999995 0.948292 1.0000\n C C12 1.0 0.705186 0.772892 0.82241 1.0000\n C C13 1.0 0.142505 0.566586 0.371033 1.0000\n C C14 1.0 0.6459190000000001 0.181301 0.23099100000000003 1.0000\n C C15 1.0 0.354081 0.818699 0.769009 1.0000\n C C16 1.0 0.406978 0.72579 0.116579 1.0000\n C C17 1.0 0.004681000000000034 0.37062 0.883108 1.0000\n C C18 1.0 0.857495 0.433414 0.628967 1.0000\n Se Se1 1.0 0.4340859999999998 0.8789939999999997 0.319362 1.0000\n Se Se2 1.0 0.009990999999999972 0.9272939999999998 0.24791 1.0000\n Se Se3 1.0 0.565914 0.12100599999999999 0.680638 1.0000\n Se Se4 1.0 0.9900090000000001 0.07270600000000002 0.7520900000000001 1.0000\n O O1 1.0 0.222019 0.97649 0.978132 1.0000\n O O2 1.0 0.5786499999999999 0.739719 0.540089 1.0000\n O O3 1.0 0.903623 0.127121 0.450638 1.0000\n O O4 1.0 0.752056 0.687867 0.870458 1.0000\n O O5 1.0 0.8196790000000002 0.540065 0.606048 1.0000\n O O6 1.0 0.145553 0.48372 0.915438 1.0000\n O O7 1.0 0.777981 0.02351 0.021867999999999995 1.0000\n O O8 1.0 0.42134999999999995 0.260281 0.45991100000000007 1.0000\n O O9 1.0 0.47147400000000006 0.324187 0.911925 1.0000\n O O10 1.0 0.616261 0.543433 0.309412 1.0000\n O O11 1.0 0.383739 0.45656699999999983 0.690588 1.0000\n O O12 1.0 0.8544469999999997 0.5162799999999999 0.084562 1.0000\n O O13 1.0 0.24794399999999997 0.312133 0.129542 1.0000\n O O14 1.0 0.180321 0.4599349999999999 0.393952 1.0000\n O O15 1.0 0.821884 0.24154999999999996 0.219456 1.0000\n O O16 1.0 0.528526 0.675813 0.08807500000000001 1.0000\n O O17 1.0 0.17811600000000002 0.75845 0.780544 1.0000\n O O18 1.0 0.09637699999999998 0.872879 0.549362 1.0000\n At At1 1.0 0.6065648549999998 0.6973596799999998 0.75631235 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "41f877da-ae3c-4de4-ab9a-e8928d6d113d", "mp_id": "mp-1214888", "action_prompt": "Insert a Mc atom in the line between atoms at indices 24 and 7, and the inserted atom must be 2.64 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural AlZn2SbH12O12\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n", "output": "data_image0\n_chemical_formula_structural AlZn2SbH12O12Mc\n_chemical_formula_sum \"Al1 Zn2 Sb1 H12 O12 Mc1\"\n_cell_length_a 5.4549923\n_cell_length_b 5.4549923\n_cell_length_c 9.901306\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000367999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn1 1.0 0.666667 0.333333 0.993955 1.0000\n Zn Zn2 1.0 0.333333 0.666667 0.006045 1.0000\n Sb Sb1 1.0 0.0 0.0 0.4999999999999999 1.0000\n H H1 1.0 0.541165 0.871095 0.611375 1.0000\n H H2 1.0 0.458835 0.128905 0.388625 1.0000\n H H3 1.0 0.32993 0.458835 0.611375 1.0000\n H H4 1.0 0.67007 0.541165 0.388625 1.0000\n H H5 1.0 0.128905 0.67007 0.611375 1.0000\n H H6 1.0 0.871095 0.32993 0.388625 1.0000\n H H7 1.0 0.691601 0.714683 0.800303 1.0000\n H H8 1.0 0.308399 0.285317 0.199697 1.0000\n H H9 1.0 0.023082999999999992 0.308399 0.800303 1.0000\n H H10 1.0 0.976917 0.691601 0.199697 1.0000\n H H11 1.0 0.285317 0.976917 0.800303 1.0000\n H H12 1.0 0.714683 0.023083 0.199697 1.0000\n O O1 1.0 0.6953519999999999 0.697578 0.8990600000000001 1.0000\n O O2 1.0 0.304648 0.302422 0.10094 1.0000\n O O3 1.0 0.0022250000000000056 0.304648 0.8990600000000001 1.0000\n O O4 1.0 0.997775 0.695352 0.10094 1.0000\n O O5 1.0 0.302422 0.9977749999999999 0.8990600000000001 1.0000\n O O6 1.0 0.697578 0.002225 0.10094 1.0000\n O O7 1.0 0.6598909999999999 0.780723 0.618903 1.0000\n O O8 1.0 0.34010899999999994 0.219277 0.381097 1.0000\n O O9 1.0 0.12083199999999998 0.340109 0.618903 1.0000\n O O10 1.0 0.8791679999999998 0.659891 0.381097 1.0000\n O O11 1.0 0.21927699999999978 0.879168 0.618903 1.0000\n O O12 1.0 0.780723 0.12083200000000001 0.381097 1.0000\n Mc Mc1 1.0 0.5377036420000001 0.492710504 0.444121998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f8c1b0a0-54ff-4c2e-aeba-62df0b3fb0d1", "mp_id": "mp-9619", "action_prompt": "Insert a Sm atom in the line between atoms at indices 11 and 12, and the inserted atom must be 2.91 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThFe4P12\n_chemical_formula_sum \"Th1 Fe4 P12\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThFe4P12Sm\n_chemical_formula_sum \"Th1 Fe4 P12 Sm1\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n Sm Sm1 1.0 0.3067990664999999 0.30108072599999997 0.8374772235 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cfb573d1-fb6a-49ff-955b-6b6ddbe8349c", "mp_id": "mp-1074916", "action_prompt": "Insert a Bk atom in the line between atoms at indices 1 and 8, and the inserted atom must be 2.66 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14Si8\n_chemical_formula_sum \"Mg14 Si8\"\n_cell_length_a 4.510152\n_cell_length_b 6.18780927\n_cell_length_c 15.49498043\n_cell_angle_alpha 93.37384975000002\n_cell_angle_beta 91.72385019000001\n_cell_angle_gamma 90.04907515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.014681999999999992 0.04324000000000001 0.825069 1.0000\n Mg Mg2 1.0 0.509701 0.7050430000000002 0.75865 1.0000\n Mg Mg3 1.0 0.9938410000000001 0.903748 0.63463 1.0000\n Mg Mg4 1.0 0.002327000000000005 0.4032930000000001 0.686315 1.0000\n Mg Mg5 1.0 0.041673 0.274879 0.00814 1.0000\n Mg Mg6 1.0 0.4772910000000001 0.8427740000000002 0.44271 1.0000\n Mg Mg7 1.0 0.957594 0.294196 0.217301 1.0000\n Mg Mg8 1.0 0.472021 0.34922700000000007 0.366277 1.0000\n Mg Mg9 1.0 0.52397 0.350848 0.882393 1.0000\n Mg Mg10 1.0 0.5257870000000001 0.8312920000000001 0.94906 1.0000\n Mg Mg11 1.0 0.04403 0.784065 0.09818099999999999 1.0000\n Mg Mg12 1.0 0.9607270000000001 0.7868300000000003 0.307394 1.0000\n Mg Mg13 1.0 0.982473 0.11914 0.463567 1.0000\n Mg Mg14 1.0 0.983624 0.574274 0.484834 1.0000\n Si Si1 1.0 0.5445310000000002 0.09299400000000001 0.092072 1.0000\n Si Si2 1.0 0.504988 0.12304800000000003 0.722542 1.0000\n Si Si3 1.0 0.020501999999999992 0.614501 0.8616649999999999 1.0000\n Si Si4 1.0 0.4527 0.606152 0.228441 1.0000\n Si Si5 1.0 0.553023 0.4879670000000001 0.077852 1.0000\n Si Si6 1.0 0.49623000000000006 0.205373 0.568024 1.0000\n Si Si7 1.0 0.48907600000000007 0.5955560000000001 0.5874839999999998 1.0000\n Si Si8 1.0 0.452819 0.004130999999999998 0.241066 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14Si8Bk\n_chemical_formula_sum \"Mg14 Si8 Bk1\"\n_cell_length_a 4.510152\n_cell_length_b 6.18780927\n_cell_length_c 15.49498043\n_cell_angle_alpha 93.37384975000002\n_cell_angle_beta 91.72385019000001\n_cell_angle_gamma 90.04907515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.014681999999999992 0.04324000000000001 0.825069 1.0000\n Mg Mg2 1.0 0.509701 0.7050430000000002 0.75865 1.0000\n Mg Mg3 1.0 0.9938410000000001 0.903748 0.63463 1.0000\n Mg Mg4 1.0 0.002327000000000005 0.4032930000000001 0.686315 1.0000\n Mg Mg5 1.0 0.041673 0.274879 0.00814 1.0000\n Mg Mg6 1.0 0.4772910000000001 0.8427740000000002 0.44271 1.0000\n Mg Mg7 1.0 0.957594 0.294196 0.217301 1.0000\n Mg Mg8 1.0 0.472021 0.34922700000000007 0.366277 1.0000\n Mg Mg9 1.0 0.52397 0.350848 0.882393 1.0000\n Mg Mg10 1.0 0.5257870000000001 0.8312920000000001 0.94906 1.0000\n Mg Mg11 1.0 0.04403 0.784065 0.09818099999999999 1.0000\n Mg Mg12 1.0 0.9607270000000001 0.7868300000000003 0.307394 1.0000\n Mg Mg13 1.0 0.982473 0.11914 0.463567 1.0000\n Mg Mg14 1.0 0.983624 0.574274 0.484834 1.0000\n Si Si1 1.0 0.5445310000000002 0.09299400000000001 0.092072 1.0000\n Si Si2 1.0 0.504988 0.12304800000000003 0.722542 1.0000\n Si Si3 1.0 0.020501999999999992 0.614501 0.8616649999999999 1.0000\n Si Si4 1.0 0.4527 0.606152 0.228441 1.0000\n Si Si5 1.0 0.553023 0.4879670000000001 0.077852 1.0000\n Si Si6 1.0 0.49623000000000006 0.205373 0.568024 1.0000\n Si Si7 1.0 0.48907600000000007 0.5955560000000001 0.5874839999999998 1.0000\n Si Si8 1.0 0.452819 0.004130999999999998 0.241066 1.0000\n Bk Bk1 1.0 0.5223718720000001 0.39051784 0.8685337839999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83383aa9-5480-4b80-adf9-2a66842afcfa", "mp_id": "mp-1217186", "action_prompt": "Insert a Ge atom in the line between atoms at indices 7 and 8, and the inserted atom must be 1.36 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3Sn5S12\n_chemical_formula_sum \"Ti3 Sn5 S12\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3Sn5S12Ge\n_chemical_formula_sum \"Ti3 Sn5 S12 Ge1\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n Ge Ge1 1.0 0.2674999999999999 0.7452106397 0.5213001262 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f08367fd-a350-4d31-b042-36cb65948da1", "mp_id": "mp-1197379", "action_prompt": "Insert a Zr atom in the line between atoms at indices 21 and 3, and the inserted atom must be 6.14 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2N6O28\n_chemical_formula_sum \"Y2 N6 O28\"\n_cell_length_a 6.444069\n_cell_length_b 9.2270496\n_cell_length_c 10.00954149\n_cell_angle_alpha 64.65344233\n_cell_angle_beta 84.6101484\n_cell_angle_gamma 78.37398314999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25427399999999994 0.36710199999999993 0.7910889999999999 1.0000\n Y Y2 1.0 0.745726 0.632898 0.20891099999999996 1.0000\n N N1 1.0 0.032498 0.158271 0.05970099999999999 1.0000\n N N2 1.0 0.9675020000000002 0.841729 0.9402989999999999 1.0000\n N N3 1.0 0.974969 0.6725720000000001 0.619371 1.0000\n N N4 1.0 0.02503099999999999 0.32742799999999994 0.380629 1.0000\n N N5 1.0 0.485521 0.168358 0.636976 1.0000\n N N6 1.0 0.514479 0.8316420000000001 0.3630239999999999 1.0000\n O O1 1.0 0.21153800000000006 0.10172 0.017731 1.0000\n O O2 1.0 0.7884620000000001 0.8982799999999999 0.9822689999999998 1.0000\n O O3 1.0 0.949563 0.30540700000000004 0.973747 1.0000\n O O4 1.0 0.05043700000000008 0.6945929999999998 0.026253 1.0000\n O O5 1.0 0.944202 0.078586 0.174453 1.0000\n O O6 1.0 0.055798000000000014 0.9214139999999998 0.825547 1.0000\n O O7 1.0 0.9890099999999997 0.6116250000000002 0.7603669999999997 1.0000\n O O8 1.0 0.010990000000000003 0.38837499999999997 0.239633 1.0000\n O O9 1.0 0.09480200000000007 0.587442 0.557474 1.0000\n O O10 1.0 0.9051980000000001 0.4125579999999999 0.442526 1.0000\n O O11 1.0 0.858246 0.80044 0.547603 1.0000\n O O12 1.0 0.14175400000000002 0.19955999999999993 0.452397 1.0000\n O O13 1.0 0.397813 0.09624600000000003 0.761856 1.0000\n O O14 1.0 0.602187 0.903754 0.23814399999999997 1.0000\n O O15 1.0 0.44994 0.3241119999999998 0.582457 1.0000\n O O16 1.0 0.5500599999999999 0.675888 0.417543 1.0000\n O O17 1.0 0.597575 0.09153900000000001 0.574027 1.0000\n O O18 1.0 0.40242500000000003 0.908461 0.425973 1.0000\n O O19 1.0 0.9679819999999999 0.27314800000000006 0.725051 1.0000\n O O20 1.0 0.032018 0.726852 0.274949 1.0000\n O O21 1.0 0.484359 0.5500279999999999 0.730395 1.0000\n O O22 1.0 0.515641 0.449972 0.269605 1.0000\n O O23 1.0 0.582127 0.24546500000000007 0.9047829999999999 1.0000\n O O24 1.0 0.41787299999999994 0.754535 0.095217 1.0000\n O O25 1.0 0.358954 0.406337 0.989413 1.0000\n O O26 1.0 0.641046 0.593663 0.010587 1.0000\n O O27 1.0 0.49828099999999986 0.280809 0.195409 1.0000\n O O28 1.0 0.5017190000000001 0.719191 0.804591 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2N6O28Zr\n_chemical_formula_sum \"Y2 N6 O28 Zr1\"\n_cell_length_a 6.444069\n_cell_length_b 9.2270496\n_cell_length_c 10.00954149\n_cell_angle_alpha 64.65344233\n_cell_angle_beta 84.6101484\n_cell_angle_gamma 78.37398314999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.25427399999999994 0.36710199999999993 0.7910889999999999 1.0000\n Y Y2 1.0 0.745726 0.632898 0.20891099999999996 1.0000\n N N1 1.0 0.032498 0.158271 0.05970099999999999 1.0000\n N N2 1.0 0.9675020000000002 0.841729 0.9402989999999999 1.0000\n N N3 1.0 0.974969 0.6725720000000001 0.619371 1.0000\n N N4 1.0 0.02503099999999999 0.32742799999999994 0.380629 1.0000\n N N5 1.0 0.485521 0.168358 0.636976 1.0000\n N N6 1.0 0.514479 0.8316420000000001 0.3630239999999999 1.0000\n O O1 1.0 0.21153800000000006 0.10172 0.017731 1.0000\n O O2 1.0 0.7884620000000001 0.8982799999999999 0.9822689999999998 1.0000\n O O3 1.0 0.949563 0.30540700000000004 0.973747 1.0000\n O O4 1.0 0.05043700000000008 0.6945929999999998 0.026253 1.0000\n O O5 1.0 0.944202 0.078586 0.174453 1.0000\n O O6 1.0 0.055798000000000014 0.9214139999999998 0.825547 1.0000\n O O7 1.0 0.9890099999999997 0.6116250000000002 0.7603669999999997 1.0000\n O O8 1.0 0.010990000000000003 0.38837499999999997 0.239633 1.0000\n O O9 1.0 0.09480200000000007 0.587442 0.557474 1.0000\n O O10 1.0 0.9051980000000001 0.4125579999999999 0.442526 1.0000\n O O11 1.0 0.858246 0.80044 0.547603 1.0000\n O O12 1.0 0.14175400000000002 0.19955999999999993 0.452397 1.0000\n O O13 1.0 0.397813 0.09624600000000003 0.761856 1.0000\n O O14 1.0 0.602187 0.903754 0.23814399999999997 1.0000\n O O15 1.0 0.44994 0.3241119999999998 0.582457 1.0000\n O O16 1.0 0.5500599999999999 0.675888 0.417543 1.0000\n O O17 1.0 0.597575 0.09153900000000001 0.574027 1.0000\n O O18 1.0 0.40242500000000003 0.908461 0.425973 1.0000\n O O19 1.0 0.9679819999999999 0.27314800000000006 0.725051 1.0000\n O O20 1.0 0.032018 0.726852 0.274949 1.0000\n O O21 1.0 0.484359 0.5500279999999999 0.730395 1.0000\n O O22 1.0 0.515641 0.449972 0.269605 1.0000\n O O23 1.0 0.582127 0.24546500000000007 0.9047829999999999 1.0000\n O O24 1.0 0.41787299999999994 0.754535 0.095217 1.0000\n O O25 1.0 0.358954 0.406337 0.989413 1.0000\n O O26 1.0 0.641046 0.593663 0.010587 1.0000\n O O27 1.0 0.49828099999999986 0.280809 0.195409 1.0000\n O O28 1.0 0.5017190000000001 0.719191 0.804591 1.0000\n Zr Zr1 1.0 0.90612908 0.8521491999999998 0.8223369599999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ce888cb-ffb6-43cb-8f17-1ca7ea8e300f", "mp_id": "mp-699431", "action_prompt": "Insert a K atom in the line between atoms at indices 25 and 5, and the inserted atom must be 2.31 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H8Se4O16\n_chemical_formula_sum \"Al2 H8 Se4 O16\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H8Se4O16K\n_chemical_formula_sum \"Al2 H8 Se4 O16 K1\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n K K1 1.0 0.77944684 0.2616560439999999 0.20654680400000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ce54b6d-4662-49c0-81c2-3c8d36c032a8", "mp_id": "mp-1209429", "action_prompt": "Insert a Es atom in the line between atoms at indices 16 and 26, and the inserted atom must be 4.66 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr3Si6Pd20\n_chemical_formula_sum \"Pr3 Si6 Pd20\"\n_cell_length_a 8.72600808\n_cell_length_b 8.72600943\n_cell_length_c 8.72601473\n_cell_angle_alpha 59.99971905\n_cell_angle_beta 59.99996874\n_cell_angle_gamma 59.99978113\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000019000000007 0.25000015999999986 0.25000019 1.0000\n Pr Pr2 1.0 0.7499998199999999 0.7499996 0.74999966 1.0000\n Pr Pr3 1.0 0.9999987799999999 3.499999999999999e-07 9.900000000000003e-07 1.0000\n Si Si1 1.0 0.73293879 0.2670603899999997 0.26706181 1.0000\n Si Si2 1.0 0.26706083000000014 0.73293911 0.7329398799999999 1.0000\n Si Si3 1.0 0.26705995999999993 0.73293835 0.26706275 1.0000\n Si Si4 1.0 0.7329371199999998 0.26706144 0.7329407 1.0000\n Si Si5 1.0 0.26705823 0.26705975 0.73294166 1.0000\n Si Si6 1.0 0.7329400400000001 0.7329405499999997 0.26705999 1.0000\n Pd Pd1 1.0 0.38590084000000013 0.3859017699999998 0.38590144 1.0000\n Pd Pd2 1.0 0.6140980800000001 0.61409892 0.61410042 1.0000\n Pd Pd3 1.0 0.3859008900000003 0.3859014799999998 0.84229727 1.0000\n Pd Pd4 1.0 0.3859015 0.8422963999999997 0.38590119 1.0000\n Pd Pd5 1.0 0.61409897 0.61409897 0.15770193999999998 1.0000\n Pd Pd6 1.0 0.6140982500000001 0.15770193999999998 0.61410032 1.0000\n Pd Pd7 1.0 0.8422965200000001 0.3859021799999998 0.38590031 1.0000\n Pd Pd8 1.0 0.15770134000000013 0.6140984099999998 0.6141004699999999 1.0000\n Pd Pd9 1.0 0.34749428 0.9999986499999998 1.2600000000000002e-06 1.0000\n Pd Pd10 1.0 0.65250573 0.9999994000000001 0.99999966 1.0000\n Pd Pd11 1.0 8.540000000192876e-06 0.3474982399999997 0.65250147 1.0000\n Pd Pd12 1.0 0.9999999200000004 0.6525056999999996 0.34749398 1.0000\n Pd Pd13 1.0 0.9999992600000001 0.34749414 8.5e-07 1.0000\n Pd Pd14 1.0 0.6525047099999999 1.079999999995452e-06 0.34749413 1.0000\n Pd Pd15 1.0 2.1000000007941315e-07 0.65250628 0.9999985199999999 1.0000\n Pd Pd16 1.0 0.34749397000000015 0.9999994699999996 0.65250717 1.0000\n Pd Pd17 1.0 6.900000003845252e-07 0.9999992399999993 0.34749457 1.0000\n Pd Pd18 1.0 0.99999913 6.099999999866847e-07 0.65250651 1.0000\n Pd Pd19 1.0 0.65250399 0.34749599999999997 2.899999999999999e-07 1.0000\n Pd Pd20 1.0 0.3474994200000001 0.6525004499999996 0.9999906 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr3Si6Pd20Es\n_chemical_formula_sum \"Pr3 Si6 Pd20 Es1\"\n_cell_length_a 8.72600808\n_cell_length_b 8.72600943\n_cell_length_c 8.72601473\n_cell_angle_alpha 59.99971905\n_cell_angle_beta 59.99996874\n_cell_angle_gamma 59.99978113\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000019000000007 0.25000015999999986 0.25000019 1.0000\n Pr Pr2 1.0 0.7499998199999999 0.7499996 0.74999966 1.0000\n Pr Pr3 1.0 0.9999987799999999 3.499999999999999e-07 9.900000000000003e-07 1.0000\n Si Si1 1.0 0.73293879 0.2670603899999997 0.26706181 1.0000\n Si Si2 1.0 0.26706083000000014 0.73293911 0.7329398799999999 1.0000\n Si Si3 1.0 0.26705995999999993 0.73293835 0.26706275 1.0000\n Si Si4 1.0 0.7329371199999998 0.26706144 0.7329407 1.0000\n Si Si5 1.0 0.26705823 0.26705975 0.73294166 1.0000\n Si Si6 1.0 0.7329400400000001 0.7329405499999997 0.26705999 1.0000\n Pd Pd1 1.0 0.38590084000000013 0.3859017699999998 0.38590144 1.0000\n Pd Pd2 1.0 0.6140980800000001 0.61409892 0.61410042 1.0000\n Pd Pd3 1.0 0.3859008900000003 0.3859014799999998 0.84229727 1.0000\n Pd Pd4 1.0 0.3859015 0.8422963999999997 0.38590119 1.0000\n Pd Pd5 1.0 0.61409897 0.61409897 0.15770193999999998 1.0000\n Pd Pd6 1.0 0.6140982500000001 0.15770193999999998 0.61410032 1.0000\n Pd Pd7 1.0 0.8422965200000001 0.3859021799999998 0.38590031 1.0000\n Pd Pd8 1.0 0.15770134000000013 0.6140984099999998 0.6141004699999999 1.0000\n Pd Pd9 1.0 0.34749428 0.9999986499999998 1.2600000000000002e-06 1.0000\n Pd Pd10 1.0 0.65250573 0.9999994000000001 0.99999966 1.0000\n Pd Pd11 1.0 8.540000000192876e-06 0.3474982399999997 0.65250147 1.0000\n Pd Pd12 1.0 0.9999999200000004 0.6525056999999996 0.34749398 1.0000\n Pd Pd13 1.0 0.9999992600000001 0.34749414 8.5e-07 1.0000\n Pd Pd14 1.0 0.6525047099999999 1.079999999995452e-06 0.34749413 1.0000\n Pd Pd15 1.0 2.1000000007941315e-07 0.65250628 0.9999985199999999 1.0000\n Pd Pd16 1.0 0.34749397000000015 0.9999994699999996 0.65250717 1.0000\n Pd Pd17 1.0 6.900000003845252e-07 0.9999992399999993 0.34749457 1.0000\n Pd Pd18 1.0 0.99999913 6.099999999866847e-07 0.65250651 1.0000\n Pd Pd19 1.0 0.65250399 0.34749599999999997 2.899999999999999e-07 1.0000\n Pd Pd20 1.0 0.3474994200000001 0.6525004499999996 0.9999906 1.0000\n Es Es1 1.0 0.7489943885799999 0.18300175439999997 0.64106151008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3bc42f4c-a8d8-4fb1-bb59-000c86130ae2", "mp_id": "mp-756138", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 13, and the inserted atom must be 5.40 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6Sb2O16\n_chemical_formula_sum \"Li4 V6 Sb2 O16\"\n_cell_length_a 6.03905252\n_cell_length_b 10.7130059\n_cell_length_c 6.03898962\n_cell_angle_alpha 73.66477487\n_cell_angle_beta 60.02281139\n_cell_angle_gamma 73.66541874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.434593 0.696268 0.434592 1.0000\n Li Li2 1.0 0.9345749999999998 0.196288 0.934576 1.0000\n Li Li3 1.0 0.06542399999999991 0.8037120000000001 0.065424 1.0000\n Li Li4 1.0 0.5654070000000001 0.303732 0.565408 1.0000\n V V1 1.0 0.499999 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999900000000025 0.9999989999999999 1.0000000000000002e-06 1.0000\n V V3 1.0 7.353623906719437e-17 0.9999989999999999 0.500001 1.0000\n V V4 1.0 4.000000000001051e-06 0.4999990000000001 5e-06 1.0000\n V V5 1.0 0.9999990000000001 0.49999999999999994 0.49999999999999994 1.0000\n V V6 1.0 0.500002 0.49999999999999994 0.9999980000000002 1.0000\n Sb Sb1 1.0 0.250052 0.250064 0.25005900000000003 1.0000\n Sb Sb2 1.0 0.7499479999999997 0.749936 0.749941 1.0000\n O O1 1.0 0.367078 0.8987510000000001 0.367078 1.0000\n O O2 1.0 0.8670970000000001 0.39871900000000005 0.867097 1.0000\n O O3 1.0 0.13290199999999996 0.601281 0.13290300000000002 1.0000\n O O4 1.0 0.632922 0.10124899999999998 0.632921 1.0000\n O O5 1.0 0.593865 0.12375600000000002 0.141178 1.0000\n O O6 1.0 0.09383 0.6237529999999999 0.6411170000000002 1.0000\n O O7 1.0 0.14116399999999998 0.123761 0.593866 1.0000\n O O8 1.0 0.641101 0.623753 0.093828 1.0000\n O O9 1.0 0.141189 0.123773 0.141189 1.0000\n O O10 1.0 0.6411029999999999 0.6239360000000002 0.641087 1.0000\n O O11 1.0 0.35889700000000013 0.376065 0.358913 1.0000\n O O12 1.0 0.8588109999999999 0.876227 0.8588100000000001 1.0000\n O O13 1.0 0.358899 0.376247 0.906171 1.0000\n O O14 1.0 0.858835 0.876239 0.40613400000000005 1.0000\n O O15 1.0 0.9061710000000002 0.3762470000000001 0.358883 1.0000\n O O16 1.0 0.40613500000000025 0.876244 0.858821 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6Sb2O16Pd\n_chemical_formula_sum \"Li4 V6 Sb2 O16 Pd1\"\n_cell_length_a 6.03905252\n_cell_length_b 10.7130059\n_cell_length_c 6.03898962\n_cell_angle_alpha 73.66477487\n_cell_angle_beta 60.02281139\n_cell_angle_gamma 73.66541874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.434593 0.696268 0.434592 1.0000\n Li Li2 1.0 0.9345749999999998 0.196288 0.934576 1.0000\n Li Li3 1.0 0.06542399999999991 0.8037120000000001 0.065424 1.0000\n Li Li4 1.0 0.5654070000000001 0.303732 0.565408 1.0000\n V V1 1.0 0.499999 0.0 0.49999999999999994 1.0000\n V V2 1.0 0.49999900000000025 0.9999989999999999 1.0000000000000002e-06 1.0000\n V V3 1.0 7.353623906719437e-17 0.9999989999999999 0.500001 1.0000\n V V4 1.0 4.000000000001051e-06 0.4999990000000001 5e-06 1.0000\n V V5 1.0 0.9999990000000001 0.49999999999999994 0.49999999999999994 1.0000\n V V6 1.0 0.500002 0.49999999999999994 0.9999980000000002 1.0000\n Sb Sb1 1.0 0.250052 0.250064 0.25005900000000003 1.0000\n Sb Sb2 1.0 0.7499479999999997 0.749936 0.749941 1.0000\n O O1 1.0 0.367078 0.8987510000000001 0.367078 1.0000\n O O2 1.0 0.8670970000000001 0.39871900000000005 0.867097 1.0000\n O O3 1.0 0.13290199999999996 0.601281 0.13290300000000002 1.0000\n O O4 1.0 0.632922 0.10124899999999998 0.632921 1.0000\n O O5 1.0 0.593865 0.12375600000000002 0.141178 1.0000\n O O6 1.0 0.09383 0.6237529999999999 0.6411170000000002 1.0000\n O O7 1.0 0.14116399999999998 0.123761 0.593866 1.0000\n O O8 1.0 0.641101 0.623753 0.093828 1.0000\n O O9 1.0 0.141189 0.123773 0.141189 1.0000\n O O10 1.0 0.6411029999999999 0.6239360000000002 0.641087 1.0000\n O O11 1.0 0.35889700000000013 0.376065 0.358913 1.0000\n O O12 1.0 0.8588109999999999 0.876227 0.8588100000000001 1.0000\n O O13 1.0 0.358899 0.376247 0.906171 1.0000\n O O14 1.0 0.858835 0.876239 0.40613400000000005 1.0000\n O O15 1.0 0.9061710000000002 0.3762470000000001 0.358883 1.0000\n O O16 1.0 0.40613500000000025 0.876244 0.858821 1.0000\n Pd Pd1 1.0 0.7591701880000001 0.5754953199999999 0.612170776 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c522af7-e204-4fc6-8eb2-37327852f2db", "mp_id": "mp-1220625", "action_prompt": "Insert a Hf atom in the line between atoms at indices 7 and 10, and the inserted atom must be 1.32 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si7\n_chemical_formula_sum \"Nd4 Si7\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si7Hf\n_chemical_formula_sum \"Nd4 Si7 Hf1\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n Hf Hf1 1.0 0.0 0.25 0.5725875069999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "935fccb9-6637-4c61-afc0-45f028b9f611", "mp_id": "mp-1219608", "action_prompt": "Insert a Al atom in the line between atoms at indices 5 and 7, and the inserted atom must be 2.15 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural RbLaTiNbO6F\n_chemical_formula_sum \"Rb1 La1 Ti1 Nb1 O6 F1\"\n_cell_length_a 3.872434\n_cell_length_b 3.915958\n_cell_length_c 11.289405\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5 0.4999999999999998 0.502072 1.0000\n La La1 1.0 0.5 0.4999999999999998 0.000254 1.0000\n Ti Ti1 1.0 0.0 0.0 0.7940300000000002 1.0000\n Nb Nb1 1.0 0.0 0.0 0.20512400000000003 1.0000\n O O1 1.0 0.0 0.0 0.643127 1.0000\n O O2 1.0 0.0 0.0 0.3654 1.0000\n O O3 1.0 0.5 0.0 0.8340630000000001 1.0000\n O O4 1.0 0.5 0.0 0.164655 1.0000\n O O5 1.0 0.0 0.4999999999999998 0.163319 1.0000\n O O6 1.0 0.0 0.0 0.997676 1.0000\n F F1 1.0 0.0 0.4999999999999998 0.8302790000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural RbLaTiNbO6FAl\n_chemical_formula_sum \"Rb1 La1 Ti1 Nb1 O6 F1 Al1\"\n_cell_length_a 3.872434\n_cell_length_b 3.915958\n_cell_length_c 11.289405\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5 0.4999999999999998 0.502072 1.0000\n La La1 1.0 0.5 0.4999999999999998 0.000254 1.0000\n Ti Ti1 1.0 0.0 0.0 0.7940300000000002 1.0000\n Nb Nb1 1.0 0.0 0.0 0.20512400000000003 1.0000\n O O1 1.0 0.0 0.0 0.643127 1.0000\n O O2 1.0 0.0 0.0 0.3654 1.0000\n O O3 1.0 0.5 0.0 0.8340630000000001 1.0000\n O O4 1.0 0.5 0.0 0.164655 1.0000\n O O5 1.0 0.0 0.4999999999999998 0.163319 1.0000\n O O6 1.0 0.0 0.0 0.997676 1.0000\n F F1 1.0 0.0 0.4999999999999998 0.8302790000000001 1.0000\n Al Al1 1.0 0.36099999999999993 0.0 0.22046211000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7831d036-6ba9-4ede-aff7-e13dff3edf25", "mp_id": "mp-24598", "action_prompt": "Insert a Lv atom in the line between atoms at indices 27 and 18, and the inserted atom must be 4.66 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40Lv\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40 Lv1\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n Lv Lv1 1.0 0.622001844 0.38260313 0.101806364 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60982e07-bb06-492f-b82b-b1517543a40e", "mp_id": "mp-680754", "action_prompt": "Insert a Ac atom in the line between atoms at indices 17 and 9, and the inserted atom must be 4.27 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Cu2Pb6\n_chemical_formula_sum \"Ca10 Cu2 Pb6\"\n_cell_length_a 9.62567022\n_cell_length_b 9.62567022\n_cell_length_c 6.774716\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000149999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.745429 0.745429 0.25 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ca Ca3 1.0 0.254571 0.254571 0.7500000000000001 1.0000\n Ca Ca4 1.0 0.254571 0.0 0.25 1.0000\n Ca Ca5 1.0 0.6666670000000001 0.33333300000000005 0.0 1.0000\n Ca Ca6 1.0 0.745429 0.0 0.7500000000000001 1.0000\n Ca Ca7 1.0 0.0 0.254571 0.25 1.0000\n Ca Ca8 1.0 0.6666670000000001 0.33333300000000005 0.49999999999999994 1.0000\n Ca Ca9 1.0 0.0 0.745429 0.7500000000000001 1.0000\n Ca Ca10 1.0 0.333333 0.666667 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.596434 0.0 0.25 1.0000\n Pb Pb2 1.0 0.596434 0.596434 0.7500000000000001 1.0000\n Pb Pb3 1.0 0.0 0.596434 0.25 1.0000\n Pb Pb4 1.0 0.403566 0.403566 0.25 1.0000\n Pb Pb5 1.0 0.0 0.403566 0.7500000000000001 1.0000\n Pb Pb6 1.0 0.403566 0.0 0.7500000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Cu2Pb6Ac\n_chemical_formula_sum \"Ca10 Cu2 Pb6 Ac1\"\n_cell_length_a 9.62567022\n_cell_length_b 9.62567022\n_cell_length_c 6.774716\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000149999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.745429 0.745429 0.25 1.0000\n Ca Ca2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ca Ca3 1.0 0.254571 0.254571 0.7500000000000001 1.0000\n Ca Ca4 1.0 0.254571 0.0 0.25 1.0000\n Ca Ca5 1.0 0.6666670000000001 0.33333300000000005 0.0 1.0000\n Ca Ca6 1.0 0.745429 0.0 0.7500000000000001 1.0000\n Ca Ca7 1.0 0.0 0.254571 0.25 1.0000\n Ca Ca8 1.0 0.6666670000000001 0.33333300000000005 0.49999999999999994 1.0000\n Ca Ca9 1.0 0.0 0.745429 0.7500000000000001 1.0000\n Ca Ca10 1.0 0.333333 0.666667 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.596434 0.0 0.25 1.0000\n Pb Pb2 1.0 0.596434 0.596434 0.7500000000000001 1.0000\n Pb Pb3 1.0 0.0 0.596434 0.25 1.0000\n Pb Pb4 1.0 0.403566 0.403566 0.25 1.0000\n Pb Pb5 1.0 0.0 0.403566 0.7500000000000001 1.0000\n Pb Pb6 1.0 0.403566 0.0 0.7500000000000001 1.0000\n Ac Ac1 1.0 0.36816856800000003 0.336000168 0.37200000000000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3bed59d9-826d-4469-8e32-9e3ecb92e8fa", "mp_id": "mp-753268", "action_prompt": "Insert a S atom in the line between atoms at indices 13 and 2, and the inserted atom must be 1.38 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6CuF8\n_chemical_formula_sum \"Li6 Cu1 F8\"\n_cell_length_a 5.83628149\n_cell_length_b 5.836281490000001\n_cell_length_c 5.98314077\n_cell_angle_alpha 62.57039479000001\n_cell_angle_beta 62.570394789999995\n_cell_angle_gamma 58.72180139\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8429370000000003 0.842937 0.969096 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 7.609112250856539e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li5 1.0 0.157063 0.157063 0.030904 1.0000\n Li Li6 1.0 0.4999999999999997 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n F F1 1.0 0.25341499999999983 0.7426739999999998 0.76904 1.0000\n F F2 1.0 0.7204899999999999 0.72049 0.322312 1.0000\n F F3 1.0 0.7753549999999999 0.7753549999999999 0.725585 1.0000\n F F4 1.0 0.742674 0.253415 0.76904 1.0000\n F F5 1.0 0.2573259999999998 0.7465849999999999 0.23096 1.0000\n F F6 1.0 0.2246449999999999 0.22464499999999996 0.274415 1.0000\n F F7 1.0 0.2795099999999999 0.27951 0.677688 1.0000\n F F8 1.0 0.746585 0.257326 0.23096 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6CuF8S\n_chemical_formula_sum \"Li6 Cu1 F8 S1\"\n_cell_length_a 5.83628149\n_cell_length_b 5.836281490000001\n_cell_length_c 5.98314077\n_cell_angle_alpha 62.57039479000001\n_cell_angle_beta 62.570394789999995\n_cell_angle_gamma 58.72180139\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8429370000000003 0.842937 0.969096 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 7.609112250856539e-17 0.4999999999999999 0.49999999999999994 1.0000\n Li Li5 1.0 0.157063 0.157063 0.030904 1.0000\n Li Li6 1.0 0.4999999999999997 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n F F1 1.0 0.25341499999999983 0.7426739999999998 0.76904 1.0000\n F F2 1.0 0.7204899999999999 0.72049 0.322312 1.0000\n F F3 1.0 0.7753549999999999 0.7753549999999999 0.725585 1.0000\n F F4 1.0 0.742674 0.253415 0.76904 1.0000\n F F5 1.0 0.2573259999999998 0.7465849999999999 0.23096 1.0000\n F F6 1.0 0.2246449999999999 0.22464499999999996 0.274415 1.0000\n F F7 1.0 0.2795099999999999 0.27951 0.677688 1.0000\n F F8 1.0 0.746585 0.257326 0.23096 1.0000\n S S1 1.0 0.1699420799999999 0.16994208 0.608034304 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f92457aa-4a55-49cd-b254-0932acc93185", "mp_id": "mp-1193899", "action_prompt": "Insert a Sc atom in the line between atoms at indices 12 and 1, and the inserted atom must be 2.37 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta8Fe8Si14\n_chemical_formula_sum \"Ta8 Fe8 Si14\"\n_cell_length_a 9.22762901\n_cell_length_b 9.22762901\n_cell_length_c 9.22762901\n_cell_angle_alpha 94.22080954\n_cell_angle_beta 94.22080954\n_cell_angle_gamma 148.51744114999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.13526199999999997 0.135262 0.270524 1.0000\n Ta Ta2 1.0 0.864738 0.864738 0.729476 1.0000\n Ta Ta3 1.0 0.864738 0.135262 0.0 1.0000\n Ta Ta4 1.0 0.13526200000000002 0.864738 0.0 1.0000\n Ta Ta5 1.0 0.5000000000000001 0.69227 0.19227 1.0000\n Ta Ta6 1.0 0.4999999999999999 0.30773 0.80773 1.0000\n Ta Ta7 1.0 0.30772999999999995 0.4999999999999999 0.80773 1.0000\n Ta Ta8 1.0 0.6922699999999999 0.4999999999999999 0.19227 1.0000\n Fe Fe1 1.0 0.39994199999999996 0.8999420000000001 0.799885 1.0000\n Fe Fe2 1.0 0.10005800000000013 0.600058 0.20011499999999996 1.0000\n Fe Fe3 1.0 0.10005800000000008 0.8999420000000001 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.3999420000000002 0.600058 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.6000579999999999 0.39994199999999996 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.899942 0.10005799999999995 0.4999999999999999 1.0000\n Fe Fe7 1.0 0.899942 0.399942 0.799885 1.0000\n Fe Fe8 1.0 0.6000579999999999 0.10005799999999997 0.20011499999999996 1.0000\n Si Si1 1.0 0.290982 0.290982 0.581964 1.0000\n Si Si2 1.0 0.7090179999999999 0.7090179999999999 0.418036 1.0000\n Si Si3 1.0 0.709018 0.290982 0.0 1.0000\n Si Si4 1.0 0.29098199999999985 0.709018 0.0 1.0000\n Si Si5 1.0 0.0 0.297762 0.297762 1.0000\n Si Si6 1.0 0.0 0.702238 0.702238 1.0000\n Si Si7 1.0 0.702238 0.0 0.702238 1.0000\n Si Si8 1.0 0.297762 0.0 0.297762 1.0000\n Si Si9 1.0 0.5000000000000001 0.9060930000000001 0.406093 1.0000\n Si Si10 1.0 0.4999999999999999 0.09390699999999996 0.593907 1.0000\n Si Si11 1.0 0.09390699999999995 0.4999999999999999 0.593907 1.0000\n Si Si12 1.0 0.9060930000000001 0.4999999999999999 0.406093 1.0000\n Si Si13 1.0 0.7507270000000001 0.750727 0.0 1.0000\n Si Si14 1.0 0.249273 0.24927299999999997 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta8Fe8Si14Sc\n_chemical_formula_sum \"Ta8 Fe8 Si14 Sc1\"\n_cell_length_a 9.22762901\n_cell_length_b 9.22762901\n_cell_length_c 9.22762901\n_cell_angle_alpha 94.22080954\n_cell_angle_beta 94.22080954\n_cell_angle_gamma 148.51744114999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.13526199999999997 0.135262 0.270524 1.0000\n Ta Ta2 1.0 0.864738 0.864738 0.729476 1.0000\n Ta Ta3 1.0 0.864738 0.135262 0.0 1.0000\n Ta Ta4 1.0 0.13526200000000002 0.864738 0.0 1.0000\n Ta Ta5 1.0 0.5000000000000001 0.69227 0.19227 1.0000\n Ta Ta6 1.0 0.4999999999999999 0.30773 0.80773 1.0000\n Ta Ta7 1.0 0.30772999999999995 0.4999999999999999 0.80773 1.0000\n Ta Ta8 1.0 0.6922699999999999 0.4999999999999999 0.19227 1.0000\n Fe Fe1 1.0 0.39994199999999996 0.8999420000000001 0.799885 1.0000\n Fe Fe2 1.0 0.10005800000000013 0.600058 0.20011499999999996 1.0000\n Fe Fe3 1.0 0.10005800000000008 0.8999420000000001 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.3999420000000002 0.600058 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.6000579999999999 0.39994199999999996 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.899942 0.10005799999999995 0.4999999999999999 1.0000\n Fe Fe7 1.0 0.899942 0.399942 0.799885 1.0000\n Fe Fe8 1.0 0.6000579999999999 0.10005799999999997 0.20011499999999996 1.0000\n Si Si1 1.0 0.290982 0.290982 0.581964 1.0000\n Si Si2 1.0 0.7090179999999999 0.7090179999999999 0.418036 1.0000\n Si Si3 1.0 0.709018 0.290982 0.0 1.0000\n Si Si4 1.0 0.29098199999999985 0.709018 0.0 1.0000\n Si Si5 1.0 0.0 0.297762 0.297762 1.0000\n Si Si6 1.0 0.0 0.702238 0.702238 1.0000\n Si Si7 1.0 0.702238 0.0 0.702238 1.0000\n Si Si8 1.0 0.297762 0.0 0.297762 1.0000\n Si Si9 1.0 0.5000000000000001 0.9060930000000001 0.406093 1.0000\n Si Si10 1.0 0.4999999999999999 0.09390699999999996 0.593907 1.0000\n Si Si11 1.0 0.09390699999999995 0.4999999999999999 0.593907 1.0000\n Si Si12 1.0 0.9060930000000001 0.4999999999999999 0.406093 1.0000\n Si Si13 1.0 0.7507270000000001 0.750727 0.0 1.0000\n Si Si14 1.0 0.249273 0.24927299999999997 0.0 1.0000\n Sc Sc1 1.0 0.8110079600000001 0.7703844120000001 0.6828923720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0af42dc2-bb99-4b31-b7c3-9a852eb278be", "mp_id": "mp-559593", "action_prompt": "Insert a Co atom in the line between atoms at indices 17 and 26, and the inserted atom must be 1.09 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural P3S9N15F6\n_chemical_formula_sum \"P3 S9 N15 F6\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural P3S9N15F6Co\n_chemical_formula_sum \"P3 S9 N15 F6 Co1\"\n_cell_length_a 11.52852389\n_cell_length_b 11.52852389\n_cell_length_c 11.528524\n_cell_angle_alpha 117.55470366999998\n_cell_angle_beta 117.55470366999998\n_cell_angle_gamma 117.55470631999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.42513599999999996 0.42513599999999996 0.702947 1.0000\n P P2 1.0 0.702947 0.42513599999999996 0.425136 1.0000\n P P3 1.0 0.42513599999999996 0.702947 0.425136 1.0000\n S S1 1.0 0.132581 0.132581 0.744651 1.0000\n S S2 1.0 0.132581 0.744651 0.13258100000000003 1.0000\n S S3 1.0 0.008528000000000218 0.6071690000000003 0.4661560000000001 1.0000\n S S4 1.0 0.744651 0.13258100000000003 0.13258100000000003 1.0000\n S S5 1.0 0.466156 0.008528000000000051 0.607169 1.0000\n S S6 1.0 0.008527999999999949 0.46615599999999996 0.607169 1.0000\n S S7 1.0 0.6071689999999998 0.008528000000000138 0.4661560000000001 1.0000\n S S8 1.0 0.6071689999999998 0.46615599999999996 0.008528 1.0000\n S S9 1.0 0.466156 0.607169 0.008528 1.0000\n N N1 1.0 0.8047789999999999 0.53401 0.394266 1.0000\n N N2 1.0 0.8047789999999999 0.394266 0.53401 1.0000\n N N3 1.0 0.6740879999999999 0.17312000000000005 0.6740880000000001 1.0000\n N N4 1.0 0.8134219999999999 0.318459 0.181676 1.0000\n N N5 1.0 0.3942659999999999 0.804779 0.53401 1.0000\n N N6 1.0 0.18167600000000017 0.3184590000000002 0.8134220000000001 1.0000\n N N7 1.0 0.6740879999999999 0.674088 0.17312 1.0000\n N N8 1.0 0.3184589999999998 0.8134219999999999 0.181676 1.0000\n N N9 1.0 0.5340099999999999 0.39426600000000006 0.8047790000000001 1.0000\n N N10 1.0 0.31845900000000016 0.18167600000000017 0.8134220000000001 1.0000\n N N11 1.0 0.5340099999999999 0.804779 0.394266 1.0000\n N N12 1.0 0.18167599999999992 0.8134219999999999 0.318459 1.0000\n N N13 1.0 0.39426600000000006 0.5340100000000001 0.8047790000000001 1.0000\n N N14 1.0 0.8134219999999999 0.181676 0.318459 1.0000\n N N15 1.0 0.17312000000000005 0.6740880000000001 0.6740880000000001 1.0000\n F F1 1.0 0.747671 0.5928880000000001 0.5928880000000001 1.0000\n F F2 1.0 0.4013289999999999 0.169134 0.169134 1.0000\n F F3 1.0 0.592888 0.592888 0.747671 1.0000\n F F4 1.0 0.169134 0.169134 0.401329 1.0000\n F F5 1.0 0.16913399999999998 0.40132899999999994 0.169134 1.0000\n F F6 1.0 0.5928880000000001 0.7476710000000001 0.5928880000000001 1.0000\n Co Co1 1.0 0.17983646000000011 0.39491923500000015 0.7834651900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ec73736-778b-4269-8eed-acdc5d722c99", "mp_id": "mp-757606", "action_prompt": "Insert a Fe atom in the line between atoms at indices 8 and 15, and the inserted atom must be 7.81 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ni4P4O16\n_chemical_formula_sum \"Li4 Ni4 P4 O16\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Fe\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Fe1\"\n_cell_length_a 5.49464502\n_cell_length_b 6.239611080000001\n_cell_length_c 9.28187495\n_cell_angle_alpha 105.10267002000002\n_cell_angle_beta 80.98396444\n_cell_angle_gamma 103.96264312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.293872 0.353323 0.081891 1.0000\n Li Li2 1.0 0.706381 0.646648 0.917952 1.0000\n Li Li3 1.0 0.807537 0.4775619999999999 0.254275 1.0000\n Li Li4 1.0 0.19270100000000004 0.522534 0.74573 1.0000\n Ni Ni1 1.0 0.31481300000000007 0.06482600000000001 0.785738 1.0000\n Ni Ni2 1.0 0.225595 0.16615899999999997 0.413763 1.0000\n Ni Ni3 1.0 0.6851160000000001 0.935178 0.214179 1.0000\n Ni Ni4 1.0 0.774285 0.833726 0.586205 1.0000\n P P1 1.0 0.18734799999999996 0.8320109999999997 0.076669 1.0000\n P P2 1.0 0.812662 0.16803700000000005 0.9233250000000001 1.0000\n P P3 1.0 0.318558 0.699434 0.452278 1.0000\n P P4 1.0 0.681354 0.300526 0.547776 1.0000\n O O1 1.0 0.390993 0.708158 0.099098 1.0000\n O O2 1.0 0.608961 0.2917719999999999 0.9008540000000002 1.0000\n O O3 1.0 0.912646 0.702295 0.11654 1.0000\n O O4 1.0 0.08737199999999999 0.297775 0.88347 1.0000\n O O5 1.0 0.791621 0.167215 0.091435 1.0000\n O O6 1.0 0.20832 0.8329799999999999 0.9086019999999999 1.0000\n O O7 1.0 0.227094 0.07525699999999996 0.178421 1.0000\n O O8 1.0 0.773068 0.9247849999999997 0.82157 1.0000\n O O9 1.0 0.1411370000000001 0.849509 0.437502 1.0000\n O O10 1.0 0.858676 0.1503319999999999 0.56255 1.0000\n O O11 1.0 0.594445 0.755803 0.374582 1.0000\n O O12 1.0 0.405389 0.244185 0.625371 1.0000\n O O13 1.0 0.193631 0.4556939999999999 0.382128 1.0000\n O O14 1.0 0.806315 0.544233 0.618051 1.0000\n O O15 1.0 0.6336470000000001 0.250944 0.378238 1.0000\n O O16 1.0 0.366466 0.7491 0.621809 1.0000\n Fe Fe1 1.0 0.09916916799999999 0.36081484799999997 0.788267482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "660c66a3-0981-44f6-8f0a-385fc608c29a", "mp_id": "mp-1040980", "action_prompt": "Insert a K atom in the line between atoms at indices 31 and 0, and the inserted atom must be 5.04 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cu8Bi8O32\n_chemical_formula_sum \"Mg4 Cu8 Bi8 O32\"\n_cell_length_a 8.571267\n_cell_length_b 6.429923\n_cell_length_c 13.771039649999999\n_cell_angle_alpha 86.64248043000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.849254 0.895044 0.048642 1.0000\n Mg Mg2 1.0 0.150746 0.10495599999999997 0.951358 1.0000\n Mg Mg3 1.0 0.34925399999999984 0.10495600000000001 0.451358 1.0000\n Mg Mg4 1.0 0.6507459999999998 0.895044 0.548642 1.0000\n Cu Cu1 1.0 0.8028609999999998 0.248563 0.892942 1.0000\n Cu Cu2 1.0 0.934295 0.644335 0.614147 1.0000\n Cu Cu3 1.0 0.06570499999999999 0.355665 0.385853 1.0000\n Cu Cu4 1.0 0.19713899999999993 0.7514369999999999 0.107058 1.0000\n Cu Cu5 1.0 0.697139 0.24856299999999998 0.392942 1.0000\n Cu Cu6 1.0 0.5657049999999998 0.644335 0.114147 1.0000\n Cu Cu7 1.0 0.3028609999999999 0.7514369999999999 0.6070580000000001 1.0000\n Cu Cu8 1.0 0.4342949999999998 0.355665 0.885853 1.0000\n Bi Bi1 1.0 0.5595069999999996 0.900644 0.833039 1.0000\n Bi Bi2 1.0 0.9404929999999999 0.900644 0.33303900000000014 1.0000\n Bi Bi3 1.0 0.903651 0.366383 0.136973 1.0000\n Bi Bi4 1.0 0.059507 0.099356 0.666961 1.0000\n Bi Bi5 1.0 0.096349 0.633617 0.863027 1.0000\n Bi Bi6 1.0 0.4036509999999998 0.633617 0.36302700000000004 1.0000\n Bi Bi7 1.0 0.5963489999999999 0.366383 0.6369730000000002 1.0000\n Bi Bi8 1.0 0.44049299999999986 0.09935599999999999 0.16696100000000003 1.0000\n O O1 1.0 0.7358849999999997 0.9634539999999999 0.408842 1.0000\n O O2 1.0 0.960216 0.36203499999999994 0.5956100000000001 1.0000\n O O3 1.0 0.433405 0.801688 0.496402 1.0000\n O O4 1.0 0.933405 0.198312 0.0035980000000000014 1.0000\n O O5 1.0 0.764115 0.9634539999999999 0.9088420000000001 1.0000\n O O6 1.0 0.2641149999999999 0.036545999999999995 0.591158 1.0000\n O O7 1.0 0.877126 0.92321 0.609497 1.0000\n O O8 1.0 0.131792 0.4866949999999999 0.142495 1.0000\n O O9 1.0 0.368208 0.4866949999999998 0.6424950000000003 1.0000\n O O10 1.0 0.117061 0.719275 0.6797170000000002 1.0000\n O O11 1.0 0.617061 0.280725 0.820283 1.0000\n O O12 1.0 0.868208 0.513305 0.857505 1.0000\n O O13 1.0 0.122874 0.07678999999999998 0.3905030000000001 1.0000\n O O14 1.0 0.456425 0.10786399999999999 0.313244 1.0000\n O O15 1.0 0.736343 0.605917 0.564293 1.0000\n O O16 1.0 0.763657 0.605917 0.064293 1.0000\n O O17 1.0 0.9564249999999999 0.892136 0.186756 1.0000\n O O18 1.0 0.631792 0.513305 0.357505 1.0000\n O O19 1.0 0.543575 0.8921359999999999 0.6867560000000004 1.0000\n O O20 1.0 0.5665949999999996 0.198312 0.503598 1.0000\n O O21 1.0 0.539784 0.362035 0.09561 1.0000\n O O22 1.0 0.882939 0.280725 0.32028300000000004 1.0000\n O O23 1.0 0.235885 0.036546 0.091158 1.0000\n O O24 1.0 0.6228739999999997 0.92321 0.109497 1.0000\n O O25 1.0 0.066595 0.801688 0.996402 1.0000\n O O26 1.0 0.23634299999999997 0.39408299999999996 0.9357070000000001 1.0000\n O O27 1.0 0.039784 0.637965 0.40439 1.0000\n O O28 1.0 0.46021599999999985 0.637965 0.90439 1.0000\n O O29 1.0 0.37712599999999985 0.07678999999999996 0.8905030000000003 1.0000\n O O30 1.0 0.263657 0.39408299999999996 0.435707 1.0000\n O O31 1.0 0.382939 0.719275 0.179717 1.0000\n O O32 1.0 0.043575 0.10786399999999999 0.813244 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu8Bi8O32K\n_chemical_formula_sum \"Mg4 Cu8 Bi8 O32 K1\"\n_cell_length_a 8.571267\n_cell_length_b 6.429923\n_cell_length_c 13.771039649999999\n_cell_angle_alpha 86.64248043000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.849254 0.895044 0.048642 1.0000\n Mg Mg2 1.0 0.150746 0.10495599999999997 0.951358 1.0000\n Mg Mg3 1.0 0.34925399999999984 0.10495600000000001 0.451358 1.0000\n Mg Mg4 1.0 0.6507459999999998 0.895044 0.548642 1.0000\n Cu Cu1 1.0 0.8028609999999998 0.248563 0.892942 1.0000\n Cu Cu2 1.0 0.934295 0.644335 0.614147 1.0000\n Cu Cu3 1.0 0.06570499999999999 0.355665 0.385853 1.0000\n Cu Cu4 1.0 0.19713899999999993 0.7514369999999999 0.107058 1.0000\n Cu Cu5 1.0 0.697139 0.24856299999999998 0.392942 1.0000\n Cu Cu6 1.0 0.5657049999999998 0.644335 0.114147 1.0000\n Cu Cu7 1.0 0.3028609999999999 0.7514369999999999 0.6070580000000001 1.0000\n Cu Cu8 1.0 0.4342949999999998 0.355665 0.885853 1.0000\n Bi Bi1 1.0 0.5595069999999996 0.900644 0.833039 1.0000\n Bi Bi2 1.0 0.9404929999999999 0.900644 0.33303900000000014 1.0000\n Bi Bi3 1.0 0.903651 0.366383 0.136973 1.0000\n Bi Bi4 1.0 0.059507 0.099356 0.666961 1.0000\n Bi Bi5 1.0 0.096349 0.633617 0.863027 1.0000\n Bi Bi6 1.0 0.4036509999999998 0.633617 0.36302700000000004 1.0000\n Bi Bi7 1.0 0.5963489999999999 0.366383 0.6369730000000002 1.0000\n Bi Bi8 1.0 0.44049299999999986 0.09935599999999999 0.16696100000000003 1.0000\n O O1 1.0 0.7358849999999997 0.9634539999999999 0.408842 1.0000\n O O2 1.0 0.960216 0.36203499999999994 0.5956100000000001 1.0000\n O O3 1.0 0.433405 0.801688 0.496402 1.0000\n O O4 1.0 0.933405 0.198312 0.0035980000000000014 1.0000\n O O5 1.0 0.764115 0.9634539999999999 0.9088420000000001 1.0000\n O O6 1.0 0.2641149999999999 0.036545999999999995 0.591158 1.0000\n O O7 1.0 0.877126 0.92321 0.609497 1.0000\n O O8 1.0 0.131792 0.4866949999999999 0.142495 1.0000\n O O9 1.0 0.368208 0.4866949999999998 0.6424950000000003 1.0000\n O O10 1.0 0.117061 0.719275 0.6797170000000002 1.0000\n O O11 1.0 0.617061 0.280725 0.820283 1.0000\n O O12 1.0 0.868208 0.513305 0.857505 1.0000\n O O13 1.0 0.122874 0.07678999999999998 0.3905030000000001 1.0000\n O O14 1.0 0.456425 0.10786399999999999 0.313244 1.0000\n O O15 1.0 0.736343 0.605917 0.564293 1.0000\n O O16 1.0 0.763657 0.605917 0.064293 1.0000\n O O17 1.0 0.9564249999999999 0.892136 0.186756 1.0000\n O O18 1.0 0.631792 0.513305 0.357505 1.0000\n O O19 1.0 0.543575 0.8921359999999999 0.6867560000000004 1.0000\n O O20 1.0 0.5665949999999996 0.198312 0.503598 1.0000\n O O21 1.0 0.539784 0.362035 0.09561 1.0000\n O O22 1.0 0.882939 0.280725 0.32028300000000004 1.0000\n O O23 1.0 0.235885 0.036546 0.091158 1.0000\n O O24 1.0 0.6228739999999997 0.92321 0.109497 1.0000\n O O25 1.0 0.066595 0.801688 0.996402 1.0000\n O O26 1.0 0.23634299999999997 0.39408299999999996 0.9357070000000001 1.0000\n O O27 1.0 0.039784 0.637965 0.40439 1.0000\n O O28 1.0 0.46021599999999985 0.637965 0.90439 1.0000\n O O29 1.0 0.37712599999999985 0.07678999999999996 0.8905030000000003 1.0000\n O O30 1.0 0.263657 0.39408299999999996 0.435707 1.0000\n O O31 1.0 0.382939 0.719275 0.179717 1.0000\n O O32 1.0 0.043575 0.10786399999999999 0.813244 1.0000\n K K1 1.0 0.8597355619999999 0.6839423329999998 0.4959432389999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f3bdd02-0a45-4e6e-9388-e1b4fc28fda2", "mp_id": "mp-1227512", "action_prompt": "Insert a At atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.79 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi8Se6S6\n_chemical_formula_sum \"Bi8 Se6 S6\"\n_cell_length_a 4.10931\n_cell_length_b 11.423795\n_cell_length_c 11.8573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.4999999999999999 0.20927299999999996 0.659025 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.7907269999999998 0.159025 1.0000\n Bi Bi3 1.0 0.0 0.28504699999999994 0.341325 1.0000\n Bi Bi4 1.0 0.0 0.714953 0.841325 1.0000\n Bi Bi5 1.0 0.0 0.920334 0.520609 1.0000\n Bi Bi6 1.0 0.0 0.079666 0.020608999999999995 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.585369 0.483821 1.0000\n Bi Bi8 1.0 0.4999999999999999 0.414631 0.983821 1.0000\n Se Se1 1.0 0.4999999999999999 0.4480769999999999 0.279708 1.0000\n Se Se2 1.0 0.4999999999999999 0.551923 0.779708 1.0000\n Se Se3 1.0 0.0 0.381912 0.554003 1.0000\n Se Se4 1.0 0.0 0.618088 0.054003 1.0000\n Se Se5 1.0 0.4999999999999999 0.113501 0.446609 1.0000\n Se Se6 1.0 0.4999999999999999 0.8864989999999998 0.946609 1.0000\n S S1 1.0 0.4999999999999999 0.8053649999999999 0.621059 1.0000\n S S2 1.0 0.4999999999999999 0.19463499999999995 0.121059 1.0000\n S S3 1.0 0.0 0.698549 0.38257399999999997 1.0000\n S S4 1.0 0.0 0.30145099999999997 0.8825739999999999 1.0000\n S S5 1.0 0.0 0.056634 0.7112669999999999 1.0000\n S S6 1.0 0.0 0.9433659999999998 0.211267 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi8Se6S6At\n_chemical_formula_sum \"Bi8 Se6 S6 At1\"\n_cell_length_a 4.10931\n_cell_length_b 11.423795\n_cell_length_c 11.8573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.4999999999999999 0.20927299999999996 0.659025 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.7907269999999998 0.159025 1.0000\n Bi Bi3 1.0 0.0 0.28504699999999994 0.341325 1.0000\n Bi Bi4 1.0 0.0 0.714953 0.841325 1.0000\n Bi Bi5 1.0 0.0 0.920334 0.520609 1.0000\n Bi Bi6 1.0 0.0 0.079666 0.020608999999999995 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.585369 0.483821 1.0000\n Bi Bi8 1.0 0.4999999999999999 0.414631 0.983821 1.0000\n Se Se1 1.0 0.4999999999999999 0.4480769999999999 0.279708 1.0000\n Se Se2 1.0 0.4999999999999999 0.551923 0.779708 1.0000\n Se Se3 1.0 0.0 0.381912 0.554003 1.0000\n Se Se4 1.0 0.0 0.618088 0.054003 1.0000\n Se Se5 1.0 0.4999999999999999 0.113501 0.446609 1.0000\n Se Se6 1.0 0.4999999999999999 0.8864989999999998 0.946609 1.0000\n S S1 1.0 0.4999999999999999 0.8053649999999999 0.621059 1.0000\n S S2 1.0 0.4999999999999999 0.19463499999999995 0.121059 1.0000\n S S3 1.0 0.0 0.698549 0.38257399999999997 1.0000\n S S4 1.0 0.0 0.30145099999999997 0.8825739999999999 1.0000\n S S5 1.0 0.0 0.056634 0.7112669999999999 1.0000\n S S6 1.0 0.0 0.9433659999999998 0.211267 1.0000\n At At1 1.0 0.4999999999999999 0.5000266240000001 0.856862714 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b05b8c34-4700-4270-8ed6-330d08657a4d", "mp_id": "mp-779625", "action_prompt": "Insert a Pt atom in the line between atoms at indices 48 and 62, and the inserted atom must be 6.23 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Mn8P12O48\n_chemical_formula_sum \"Li16 Mn8 P12 O48\"\n_cell_length_a 8.888442\n_cell_length_b 8.648767\n_cell_length_c 14.93486204\n_cell_angle_alpha 56.52907429\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.473988 0.27853800000000006 0.652195 1.0000\n Li Li2 1.0 0.9118709999999999 0.618309 0.306263 1.0000\n Li Li3 1.0 0.281308 0.6441640000000001 0.231154 1.0000\n Li Li4 1.0 0.22637 0.977157 0.820719 1.0000\n Li Li5 1.0 0.72637 0.02284299999999999 0.679281 1.0000\n Li Li6 1.0 0.781308 0.355836 0.268846 1.0000\n Li Li7 1.0 0.411871 0.38169099999999995 0.19373700000000002 1.0000\n Li Li8 1.0 0.973988 0.721462 0.847805 1.0000\n Li Li9 1.0 0.026012 0.278538 0.152195 1.0000\n Li Li10 1.0 0.588129 0.6183089999999998 0.806263 1.0000\n Li Li11 1.0 0.218692 0.6441640000000001 0.731154 1.0000\n Li Li12 1.0 0.27363 0.977157 0.320719 1.0000\n Li Li13 1.0 0.77363 0.02284299999999999 0.179281 1.0000\n Li Li14 1.0 0.718692 0.3558359999999999 0.7688460000000001 1.0000\n Li Li15 1.0 0.088129 0.38169100000000006 0.693737 1.0000\n Li Li16 1.0 0.526012 0.721462 0.34780500000000003 1.0000\n Mn Mn1 1.0 0.9519960000000001 0.657624 0.09527300000000001 1.0000\n Mn Mn2 1.0 0.451996 0.34237599999999996 0.404727 1.0000\n Mn Mn3 1.0 0.044052 0.13812499999999991 0.6036160000000002 1.0000\n Mn Mn4 1.0 0.544052 0.861875 0.8963840000000001 1.0000\n Mn Mn5 1.0 0.455948 0.13812500000000003 0.103616 1.0000\n Mn Mn6 1.0 0.9559479999999999 0.861875 0.396384 1.0000\n Mn Mn7 1.0 0.548004 0.6576239999999999 0.5952730000000002 1.0000\n Mn Mn8 1.0 0.048004 0.34237600000000007 0.904727 1.0000\n P P1 1.0 0.748214 0.4471379999999999 0.506429 1.0000\n P P2 1.0 0.612798 0.747707 0.145565 1.0000\n P P3 1.0 0.900927 0.056910999999999774 0.8388930000000002 1.0000\n P P4 1.0 0.11279800000000001 0.252293 0.354435 1.0000\n P P5 1.0 0.400927 0.9430889999999996 0.6611070000000002 1.0000\n P P6 1.0 0.24821400000000002 0.5528619999999999 0.993571 1.0000\n P P7 1.0 0.751786 0.447138 0.006429 1.0000\n P P8 1.0 0.599073 0.05691100000000003 0.338893 1.0000\n P P9 1.0 0.887202 0.747707 0.6455650000000002 1.0000\n P P10 1.0 0.099073 0.9430890000000001 0.161107 1.0000\n P P11 1.0 0.387202 0.2522929999999997 0.8544350000000002 1.0000\n P P12 1.0 0.251786 0.5528619999999999 0.49357100000000004 1.0000\n O O1 1.0 0.142684 0.39492699999999986 0.558242 1.0000\n O O2 1.0 0.098869 0.79725 0.13139000000000003 1.0000\n O O3 1.0 0.32794300000000004 0.554961 0.39704 1.0000\n O O4 1.0 0.408882 0.12507900000000002 0.811167 1.0000\n O O5 1.0 0.62599 0.4789279999999998 0.4230270000000001 1.0000\n O O6 1.0 0.61225 0.858011 0.023054 1.0000\n O O7 1.0 0.775505 0.660388 0.185058 1.0000\n O O8 1.0 0.023641 0.12086799999999999 0.749908 1.0000\n O O9 1.0 0.74068 0.05960900000000004 0.798126 1.0000\n O O10 1.0 0.821257 0.255973 0.558081 1.0000\n O O11 1.0 0.491442 0.594704 0.19871500000000006 1.0000\n O O12 1.0 0.948761 0.8577289999999999 0.9286600000000003 1.0000\n O O13 1.0 0.9914419999999999 0.405296 0.301285 1.0000\n O O14 1.0 0.448761 0.14227099999999998 0.57134 1.0000\n O O15 1.0 0.275505 0.33961199999999997 0.31494200000000006 1.0000\n O O16 1.0 0.321257 0.7440269999999998 0.9419190000000002 1.0000\n O O17 1.0 0.11225 0.14198899999999995 0.4769460000000001 1.0000\n O O18 1.0 0.24068 0.9403910000000001 0.701874 1.0000\n O O19 1.0 0.523641 0.8791319999999999 0.7500920000000001 1.0000\n O O20 1.0 0.12599 0.521072 0.07697300000000001 1.0000\n O O21 1.0 0.827943 0.445039 0.10296 1.0000\n O O22 1.0 0.598869 0.20274999999999987 0.3686100000000001 1.0000\n O O23 1.0 0.908882 0.8749209999999998 0.688833 1.0000\n O O24 1.0 0.6426840000000001 0.6050730000000001 0.941758 1.0000\n O O25 1.0 0.357316 0.394927 0.058242 1.0000\n O O26 1.0 0.091118 0.12507900000000002 0.311167 1.0000\n O O27 1.0 0.40113100000000007 0.7972499999999999 0.63139 1.0000\n O O28 1.0 0.172057 0.5549610000000001 0.89704 1.0000\n O O29 1.0 0.87401 0.4789279999999998 0.9230270000000003 1.0000\n O O30 1.0 0.47635900000000003 0.12086799999999993 0.24990800000000005 1.0000\n O O31 1.0 0.75932 0.05960899999999999 0.298126 1.0000\n O O32 1.0 0.88775 0.8580110000000001 0.523054 1.0000\n O O33 1.0 0.678743 0.255973 0.058081 1.0000\n O O34 1.0 0.724495 0.6603879999999998 0.685058 1.0000\n O O35 1.0 0.551239 0.8577289999999997 0.42866 1.0000\n O O36 1.0 0.008558 0.5947040000000001 0.698715 1.0000\n O O37 1.0 0.05123900000000001 0.14227099999999998 0.07134 1.0000\n O O38 1.0 0.508558 0.40529600000000005 0.801285 1.0000\n O O39 1.0 0.178743 0.744027 0.441919 1.0000\n O O40 1.0 0.25932 0.9403910000000001 0.201874 1.0000\n O O41 1.0 0.976359 0.8791319999999999 0.250092 1.0000\n O O42 1.0 0.224495 0.3396120000000001 0.814942 1.0000\n O O43 1.0 0.38775 0.1419889999999998 0.9769460000000002 1.0000\n O O44 1.0 0.37401 0.521072 0.576973 1.0000\n O O45 1.0 0.591118 0.8749209999999998 0.18883300000000006 1.0000\n O O46 1.0 0.672057 0.445039 0.60296 1.0000\n O O47 1.0 0.901131 0.20275000000000012 0.86861 1.0000\n O O48 1.0 0.857316 0.6050730000000001 0.441758 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Mn8P12O48Pt\n_chemical_formula_sum \"Li16 Mn8 P12 O48 Pt1\"\n_cell_length_a 8.888442\n_cell_length_b 8.648767\n_cell_length_c 14.93486204\n_cell_angle_alpha 56.52907429\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.473988 0.27853800000000006 0.652195 1.0000\n Li Li2 1.0 0.9118709999999999 0.618309 0.306263 1.0000\n Li Li3 1.0 0.281308 0.6441640000000001 0.231154 1.0000\n Li Li4 1.0 0.22637 0.977157 0.820719 1.0000\n Li Li5 1.0 0.72637 0.02284299999999999 0.679281 1.0000\n Li Li6 1.0 0.781308 0.355836 0.268846 1.0000\n Li Li7 1.0 0.411871 0.38169099999999995 0.19373700000000002 1.0000\n Li Li8 1.0 0.973988 0.721462 0.847805 1.0000\n Li Li9 1.0 0.026012 0.278538 0.152195 1.0000\n Li Li10 1.0 0.588129 0.6183089999999998 0.806263 1.0000\n Li Li11 1.0 0.218692 0.6441640000000001 0.731154 1.0000\n Li Li12 1.0 0.27363 0.977157 0.320719 1.0000\n Li Li13 1.0 0.77363 0.02284299999999999 0.179281 1.0000\n Li Li14 1.0 0.718692 0.3558359999999999 0.7688460000000001 1.0000\n Li Li15 1.0 0.088129 0.38169100000000006 0.693737 1.0000\n Li Li16 1.0 0.526012 0.721462 0.34780500000000003 1.0000\n Mn Mn1 1.0 0.9519960000000001 0.657624 0.09527300000000001 1.0000\n Mn Mn2 1.0 0.451996 0.34237599999999996 0.404727 1.0000\n Mn Mn3 1.0 0.044052 0.13812499999999991 0.6036160000000002 1.0000\n Mn Mn4 1.0 0.544052 0.861875 0.8963840000000001 1.0000\n Mn Mn5 1.0 0.455948 0.13812500000000003 0.103616 1.0000\n Mn Mn6 1.0 0.9559479999999999 0.861875 0.396384 1.0000\n Mn Mn7 1.0 0.548004 0.6576239999999999 0.5952730000000002 1.0000\n Mn Mn8 1.0 0.048004 0.34237600000000007 0.904727 1.0000\n P P1 1.0 0.748214 0.4471379999999999 0.506429 1.0000\n P P2 1.0 0.612798 0.747707 0.145565 1.0000\n P P3 1.0 0.900927 0.056910999999999774 0.8388930000000002 1.0000\n P P4 1.0 0.11279800000000001 0.252293 0.354435 1.0000\n P P5 1.0 0.400927 0.9430889999999996 0.6611070000000002 1.0000\n P P6 1.0 0.24821400000000002 0.5528619999999999 0.993571 1.0000\n P P7 1.0 0.751786 0.447138 0.006429 1.0000\n P P8 1.0 0.599073 0.05691100000000003 0.338893 1.0000\n P P9 1.0 0.887202 0.747707 0.6455650000000002 1.0000\n P P10 1.0 0.099073 0.9430890000000001 0.161107 1.0000\n P P11 1.0 0.387202 0.2522929999999997 0.8544350000000002 1.0000\n P P12 1.0 0.251786 0.5528619999999999 0.49357100000000004 1.0000\n O O1 1.0 0.142684 0.39492699999999986 0.558242 1.0000\n O O2 1.0 0.098869 0.79725 0.13139000000000003 1.0000\n O O3 1.0 0.32794300000000004 0.554961 0.39704 1.0000\n O O4 1.0 0.408882 0.12507900000000002 0.811167 1.0000\n O O5 1.0 0.62599 0.4789279999999998 0.4230270000000001 1.0000\n O O6 1.0 0.61225 0.858011 0.023054 1.0000\n O O7 1.0 0.775505 0.660388 0.185058 1.0000\n O O8 1.0 0.023641 0.12086799999999999 0.749908 1.0000\n O O9 1.0 0.74068 0.05960900000000004 0.798126 1.0000\n O O10 1.0 0.821257 0.255973 0.558081 1.0000\n O O11 1.0 0.491442 0.594704 0.19871500000000006 1.0000\n O O12 1.0 0.948761 0.8577289999999999 0.9286600000000003 1.0000\n O O13 1.0 0.9914419999999999 0.405296 0.301285 1.0000\n O O14 1.0 0.448761 0.14227099999999998 0.57134 1.0000\n O O15 1.0 0.275505 0.33961199999999997 0.31494200000000006 1.0000\n O O16 1.0 0.321257 0.7440269999999998 0.9419190000000002 1.0000\n O O17 1.0 0.11225 0.14198899999999995 0.4769460000000001 1.0000\n O O18 1.0 0.24068 0.9403910000000001 0.701874 1.0000\n O O19 1.0 0.523641 0.8791319999999999 0.7500920000000001 1.0000\n O O20 1.0 0.12599 0.521072 0.07697300000000001 1.0000\n O O21 1.0 0.827943 0.445039 0.10296 1.0000\n O O22 1.0 0.598869 0.20274999999999987 0.3686100000000001 1.0000\n O O23 1.0 0.908882 0.8749209999999998 0.688833 1.0000\n O O24 1.0 0.6426840000000001 0.6050730000000001 0.941758 1.0000\n O O25 1.0 0.357316 0.394927 0.058242 1.0000\n O O26 1.0 0.091118 0.12507900000000002 0.311167 1.0000\n O O27 1.0 0.40113100000000007 0.7972499999999999 0.63139 1.0000\n O O28 1.0 0.172057 0.5549610000000001 0.89704 1.0000\n O O29 1.0 0.87401 0.4789279999999998 0.9230270000000003 1.0000\n O O30 1.0 0.47635900000000003 0.12086799999999993 0.24990800000000005 1.0000\n O O31 1.0 0.75932 0.05960899999999999 0.298126 1.0000\n O O32 1.0 0.88775 0.8580110000000001 0.523054 1.0000\n O O33 1.0 0.678743 0.255973 0.058081 1.0000\n O O34 1.0 0.724495 0.6603879999999998 0.685058 1.0000\n O O35 1.0 0.551239 0.8577289999999997 0.42866 1.0000\n O O36 1.0 0.008558 0.5947040000000001 0.698715 1.0000\n O O37 1.0 0.05123900000000001 0.14227099999999998 0.07134 1.0000\n O O38 1.0 0.508558 0.40529600000000005 0.801285 1.0000\n O O39 1.0 0.178743 0.744027 0.441919 1.0000\n O O40 1.0 0.25932 0.9403910000000001 0.201874 1.0000\n O O41 1.0 0.976359 0.8791319999999999 0.250092 1.0000\n O O42 1.0 0.224495 0.3396120000000001 0.814942 1.0000\n O O43 1.0 0.38775 0.1419889999999998 0.9769460000000002 1.0000\n O O44 1.0 0.37401 0.521072 0.576973 1.0000\n O O45 1.0 0.591118 0.8749209999999998 0.18883300000000006 1.0000\n O O46 1.0 0.672057 0.445039 0.60296 1.0000\n O O47 1.0 0.901131 0.20275000000000012 0.86861 1.0000\n O O48 1.0 0.857316 0.6050730000000001 0.441758 1.0000\n Pt Pt1 1.0 0.5847177210000001 0.6753523059999997 0.528727345 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c66f3b87-0f0e-4457-8677-87eec80b29d1", "mp_id": "mp-1356795", "action_prompt": "Insert a Tc atom in the line between atoms at indices 35 and 16, and the inserted atom must be 7.56 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn6Bi4P4O24\n_chemical_formula_sum \"Zn6 Bi4 P4 O24\"\n_cell_length_a 5.253354\n_cell_length_b 7.938561\n_cell_length_c 12.044391\n_cell_angle_alpha 88.87129292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.306082 0.080474 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.181352 0.401317 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.681159 0.9186060000000001 1.0000\n Zn Zn4 1.0 0.0 0.202072 0.586955 1.0000\n Zn Zn5 1.0 0.0 0.8139529999999997 0.597833 1.0000\n Zn Zn6 1.0 0.0 0.695605 0.1056 1.0000\n Bi Bi1 1.0 0.49999999999999994 0.01582399999999999 0.107951 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.464055 0.610672 1.0000\n Bi Bi3 1.0 0.0 0.543706 0.3941310000000001 1.0000\n Bi Bi4 1.0 0.0 0.9915720000000001 0.898222 1.0000\n P P1 1.0 0.49999999999999994 0.030979 0.695605 1.0000\n P P2 1.0 0.0 0.9832659999999996 0.302072 1.0000\n P P3 1.0 0.49999999999999994 0.460576 0.199916 1.0000\n P P4 1.0 0.0 0.538943 0.799981 1.0000\n O O1 1.0 0.23671100000000006 0.665435 0.51885 1.0000\n O O2 1.0 0.25183500000000003 0.007896999999999998 0.623621 1.0000\n O O3 1.0 0.750999 0.819901 0.005552 1.0000\n O O4 1.0 0.0 0.409828 0.704125 1.0000\n O O5 1.0 0.23801700000000006 0.005397000000000002 0.373993 1.0000\n O O6 1.0 0.253393 0.491259 0.127285 1.0000\n O O7 1.0 0.242431 0.515546 0.871404 1.0000\n O O8 1.0 0.0 0.722859 0.753342 1.0000\n O O9 1.0 0.49999999999999994 0.577033 0.298727 1.0000\n O O10 1.0 0.7619830000000001 0.005397000000000002 0.373993 1.0000\n O O11 1.0 0.24900100000000003 0.819901 0.005552 1.0000\n O O12 1.0 0.248103 0.164343 0.999029 1.0000\n O O13 1.0 0.7575690000000002 0.515546 0.871404 1.0000\n O O14 1.0 0.746607 0.491259 0.127285 1.0000\n O O15 1.0 0.0 0.795195 0.25987 1.0000\n O O16 1.0 0.7632890000000001 0.665435 0.51885 1.0000\n O O17 1.0 0.751897 0.164343 0.999029 1.0000\n O O18 1.0 0.74552 0.325448 0.490526 1.0000\n O O19 1.0 0.25448 0.325448 0.490526 1.0000\n O O20 1.0 0.49999999999999994 0.904828 0.7937420000000001 1.0000\n O O21 1.0 0.49999999999999994 0.215011 0.7311300000000001 1.0000\n O O22 1.0 0.748165 0.007896999999999998 0.623621 1.0000\n O O23 1.0 0.0 0.09911599999999995 0.198072 1.0000\n O O24 1.0 0.49999999999999994 0.272196 0.23665800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn6Bi4P4O24Tc\n_chemical_formula_sum \"Zn6 Bi4 P4 O24 Tc1\"\n_cell_length_a 5.253354\n_cell_length_b 7.938561\n_cell_length_c 12.044391\n_cell_angle_alpha 88.87129292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.0 0.306082 0.080474 1.0000\n Zn Zn2 1.0 0.49999999999999994 0.181352 0.401317 1.0000\n Zn Zn3 1.0 0.49999999999999994 0.681159 0.9186060000000001 1.0000\n Zn Zn4 1.0 0.0 0.202072 0.586955 1.0000\n Zn Zn5 1.0 0.0 0.8139529999999997 0.597833 1.0000\n Zn Zn6 1.0 0.0 0.695605 0.1056 1.0000\n Bi Bi1 1.0 0.49999999999999994 0.01582399999999999 0.107951 1.0000\n Bi Bi2 1.0 0.49999999999999994 0.464055 0.610672 1.0000\n Bi Bi3 1.0 0.0 0.543706 0.3941310000000001 1.0000\n Bi Bi4 1.0 0.0 0.9915720000000001 0.898222 1.0000\n P P1 1.0 0.49999999999999994 0.030979 0.695605 1.0000\n P P2 1.0 0.0 0.9832659999999996 0.302072 1.0000\n P P3 1.0 0.49999999999999994 0.460576 0.199916 1.0000\n P P4 1.0 0.0 0.538943 0.799981 1.0000\n O O1 1.0 0.23671100000000006 0.665435 0.51885 1.0000\n O O2 1.0 0.25183500000000003 0.007896999999999998 0.623621 1.0000\n O O3 1.0 0.750999 0.819901 0.005552 1.0000\n O O4 1.0 0.0 0.409828 0.704125 1.0000\n O O5 1.0 0.23801700000000006 0.005397000000000002 0.373993 1.0000\n O O6 1.0 0.253393 0.491259 0.127285 1.0000\n O O7 1.0 0.242431 0.515546 0.871404 1.0000\n O O8 1.0 0.0 0.722859 0.753342 1.0000\n O O9 1.0 0.49999999999999994 0.577033 0.298727 1.0000\n O O10 1.0 0.7619830000000001 0.005397000000000002 0.373993 1.0000\n O O11 1.0 0.24900100000000003 0.819901 0.005552 1.0000\n O O12 1.0 0.248103 0.164343 0.999029 1.0000\n O O13 1.0 0.7575690000000002 0.515546 0.871404 1.0000\n O O14 1.0 0.746607 0.491259 0.127285 1.0000\n O O15 1.0 0.0 0.795195 0.25987 1.0000\n O O16 1.0 0.7632890000000001 0.665435 0.51885 1.0000\n O O17 1.0 0.751897 0.164343 0.999029 1.0000\n O O18 1.0 0.74552 0.325448 0.490526 1.0000\n O O19 1.0 0.25448 0.325448 0.490526 1.0000\n O O20 1.0 0.49999999999999994 0.904828 0.7937420000000001 1.0000\n O O21 1.0 0.49999999999999994 0.215011 0.7311300000000001 1.0000\n O O22 1.0 0.748165 0.007896999999999998 0.623621 1.0000\n O O23 1.0 0.0 0.09911599999999995 0.198072 1.0000\n O O24 1.0 0.49999999999999994 0.272196 0.23665800000000004 1.0000\n Tc Tc1 1.0 0.75036135 0.6372001 0.14461752500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66f20696-f02f-4cac-862f-9f4f80d9e145", "mp_id": "mp-1303460", "action_prompt": "Insert a Ac atom in the line between atoms at indices 25 and 1, and the inserted atom must be 0.45 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4C8O24\n_chemical_formula_sum \"Li4 Co4 C8 O24\"\n_cell_length_a 6.49385373\n_cell_length_b 9.35371211\n_cell_length_c 9.35274032\n_cell_angle_alpha 113.09499736000001\n_cell_angle_beta 102.80144418999998\n_cell_angle_gamma 103.20683676999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6335670000000001 0.20811299999999996 0.153517 1.0000\n Li Li2 1.0 0.675108 0.72326 0.6590980000000002 1.0000\n Li Li3 1.0 0.821764 0.586775 0.031892 1.0000\n Li Li4 1.0 0.852701 0.096719 0.534658 1.0000\n Co Co1 1.0 0.013868999999999998 0.010184000000000002 0.011148000000000005 1.0000\n Co Co2 1.0 0.485741 0.240425 0.742632 1.0000\n Co Co3 1.0 0.022080000000000096 0.506046 0.51035 1.0000\n Co Co4 1.0 0.48535899999999993 0.7417 0.24617000000000008 1.0000\n C C1 1.0 0.13334900000000005 0.57251 0.3179660000000002 1.0000\n C C2 1.0 0.10769099999999997 0.07001499999999994 0.799942 1.0000\n C C3 1.0 0.39826199999999995 0.44262499999999994 0.680908 1.0000\n C C4 1.0 0.36369 0.938694 0.177684 1.0000\n C C5 1.0 0.637476 0.547603 0.308623 1.0000\n C C6 1.0 0.626483 0.05347299999999996 0.810724 1.0000\n C C7 1.0 0.887737 0.445951 0.704135 1.0000\n C C8 1.0 0.848652 0.9335979999999999 0.194177 1.0000\n O O1 1.0 0.09239800000000002 0.4253229999999999 0.30639700000000014 1.0000\n O O2 1.0 0.04521600000000007 0.919023 0.7816130000000003 1.0000\n O O3 1.0 0.436026 0.45028 0.82768 1.0000\n O O4 1.0 0.418713 0.963425 0.3285060000000002 1.0000\n O O5 1.0 0.17475799999999997 0.607408 0.204716 1.0000\n O O6 1.0 0.14663599999999996 0.10152900000000001 0.684716 1.0000\n O O7 1.0 0.366175 0.557094 0.648634 1.0000\n O O8 1.0 0.320983 0.05191699999999997 0.138947 1.0000\n O O9 1.0 0.364068 0.802072 0.067185 1.0000\n O O10 1.0 0.40449699999999994 0.3045539999999999 0.572797 1.0000\n O O11 1.0 0.12060200000000001 0.183564 0.940524 1.0000\n O O12 1.0 0.11746199999999991 0.6795379999999998 0.451288 1.0000\n O O13 1.0 0.609533 0.552804 0.167931 1.0000\n O O14 1.0 0.595281 0.05356699999999998 0.667482 1.0000\n O O15 1.0 0.920636 0.587126 0.698141 1.0000\n O O16 1.0 0.87438 0.075388 0.19301700000000008 1.0000\n O O17 1.0 0.688925 0.432948 0.332234 1.0000\n O O18 1.0 0.680928 0.9435599999999998 0.8409770000000003 1.0000\n O O19 1.0 0.8343990000000001 0.42077400000000004 0.8161550000000003 1.0000\n O O20 1.0 0.7927190000000002 0.9078489999999999 0.3089660000000002 1.0000\n O O21 1.0 0.889474 0.823348 0.078444 1.0000\n O O22 1.0 0.92032 0.334988 0.580007 1.0000\n O O23 1.0 0.589636 0.17670400000000008 0.9183790000000003 1.0000\n O O24 1.0 0.602705 0.667836 0.421327 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4C8O24Ac\n_chemical_formula_sum \"Li4 Co4 C8 O24 Ac1\"\n_cell_length_a 6.49385373\n_cell_length_b 9.35371211\n_cell_length_c 9.35274032\n_cell_angle_alpha 113.09499736000001\n_cell_angle_beta 102.80144418999998\n_cell_angle_gamma 103.20683676999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6335670000000001 0.20811299999999996 0.153517 1.0000\n Li Li2 1.0 0.675108 0.72326 0.6590980000000002 1.0000\n Li Li3 1.0 0.821764 0.586775 0.031892 1.0000\n Li Li4 1.0 0.852701 0.096719 0.534658 1.0000\n Co Co1 1.0 0.013868999999999998 0.010184000000000002 0.011148000000000005 1.0000\n Co Co2 1.0 0.485741 0.240425 0.742632 1.0000\n Co Co3 1.0 0.022080000000000096 0.506046 0.51035 1.0000\n Co Co4 1.0 0.48535899999999993 0.7417 0.24617000000000008 1.0000\n C C1 1.0 0.13334900000000005 0.57251 0.3179660000000002 1.0000\n C C2 1.0 0.10769099999999997 0.07001499999999994 0.799942 1.0000\n C C3 1.0 0.39826199999999995 0.44262499999999994 0.680908 1.0000\n C C4 1.0 0.36369 0.938694 0.177684 1.0000\n C C5 1.0 0.637476 0.547603 0.308623 1.0000\n C C6 1.0 0.626483 0.05347299999999996 0.810724 1.0000\n C C7 1.0 0.887737 0.445951 0.704135 1.0000\n C C8 1.0 0.848652 0.9335979999999999 0.194177 1.0000\n O O1 1.0 0.09239800000000002 0.4253229999999999 0.30639700000000014 1.0000\n O O2 1.0 0.04521600000000007 0.919023 0.7816130000000003 1.0000\n O O3 1.0 0.436026 0.45028 0.82768 1.0000\n O O4 1.0 0.418713 0.963425 0.3285060000000002 1.0000\n O O5 1.0 0.17475799999999997 0.607408 0.204716 1.0000\n O O6 1.0 0.14663599999999996 0.10152900000000001 0.684716 1.0000\n O O7 1.0 0.366175 0.557094 0.648634 1.0000\n O O8 1.0 0.320983 0.05191699999999997 0.138947 1.0000\n O O9 1.0 0.364068 0.802072 0.067185 1.0000\n O O10 1.0 0.40449699999999994 0.3045539999999999 0.572797 1.0000\n O O11 1.0 0.12060200000000001 0.183564 0.940524 1.0000\n O O12 1.0 0.11746199999999991 0.6795379999999998 0.451288 1.0000\n O O13 1.0 0.609533 0.552804 0.167931 1.0000\n O O14 1.0 0.595281 0.05356699999999998 0.667482 1.0000\n O O15 1.0 0.920636 0.587126 0.698141 1.0000\n O O16 1.0 0.87438 0.075388 0.19301700000000008 1.0000\n O O17 1.0 0.688925 0.432948 0.332234 1.0000\n O O18 1.0 0.680928 0.9435599999999998 0.8409770000000003 1.0000\n O O19 1.0 0.8343990000000001 0.42077400000000004 0.8161550000000003 1.0000\n O O20 1.0 0.7927190000000002 0.9078489999999999 0.3089660000000002 1.0000\n O O21 1.0 0.889474 0.823348 0.078444 1.0000\n O O22 1.0 0.92032 0.334988 0.580007 1.0000\n O O23 1.0 0.589636 0.17670400000000008 0.9183790000000003 1.0000\n O O24 1.0 0.602705 0.667836 0.421327 1.0000\n Ac Ac1 1.0 0.438323375 0.3568922499999999 0.5835846250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8556e7b-0b80-452d-bb55-294b59259d03", "mp_id": "mp-1198945", "action_prompt": "Insert a Cu atom in the line between atoms at indices 1 and 25, and the inserted atom must be 3.25 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4B8H24\n_chemical_formula_sum \"Mg4 B8 H24\"\n_cell_length_a 7.779874\n_cell_length_b 7.976890849999999\n_cell_length_c 8.81460468\n_cell_angle_alpha 92.17178982\n_cell_angle_beta 93.77056033\n_cell_angle_gamma 92.90075256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3499689999999998 0.129716 0.01743 1.0000\n Mg Mg2 1.0 0.8434239999999996 0.813978 0.872447 1.0000\n Mg Mg3 1.0 0.8197839999999996 0.325521 0.13889 1.0000\n Mg Mg4 1.0 0.674867 0.281471 0.642618 1.0000\n B B1 1.0 0.08893899999999996 0.963437 0.006026999999999999 1.0000\n B B2 1.0 0.055865 0.177571 0.05189999999999999 1.0000\n B B3 1.0 0.472728 0.130878 0.771175 1.0000\n B B4 1.0 0.664944 0.019894999999999996 0.776528 1.0000\n B B5 1.0 0.6829609999999997 0.289994 0.373349 1.0000\n B B6 1.0 0.5553949999999996 0.198346 0.21545199999999992 1.0000\n B B7 1.0 0.7995419999999996 0.529865 0.781058 1.0000\n B B8 1.0 0.7727109999999997 0.5560099999999999 0.9787279999999999 1.0000\n H H1 1.0 0.9297239999999997 0.211916 0.9703559999999999 1.0000\n H H2 1.0 0.2287609999999999 0.900801 0.040025 1.0000\n H H3 1.0 0.641908 0.882632 0.7083179999999999 1.0000\n H H4 1.0 0.482168 0.255406 0.8619859999999997 1.0000\n H H5 1.0 0.6337129999999996 0.134887 0.10977899999999996 1.0000\n H H6 1.0 0.8039899999999996 0.394955 0.3555729999999999 1.0000\n H H7 1.0 0.9088489999999997 0.542749 0.05899 1.0000\n H H8 1.0 0.6550169999999994 0.521231 0.711502 1.0000\n H H9 1.0 0.071248 0.934749 0.865114 1.0000\n H H10 1.0 0.162508 0.292195 0.025704 1.0000\n H H11 1.0 0.420633 0.19063999999999998 0.6503669999999997 1.0000\n H H12 1.0 0.8001749999999996 0.084001 0.7300609999999997 1.0000\n H H13 1.0 0.9879019999999996 0.876443 0.073731 1.0000\n H H14 1.0 0.034029 0.198088 0.189869 1.0000\n H H15 1.0 0.7016589999999997 0.0033410000000000002 0.913667 1.0000\n H H16 1.0 0.35271499999999983 0.03386399999999998 0.7967669999999997 1.0000\n H H17 1.0 0.752538 0.180457 0.448243 1.0000\n H H18 1.0 0.46860699999999983 0.309139 0.1585139999999999 1.0000\n H H19 1.0 0.88093 0.636023 0.71021 1.0000\n H H20 1.0 0.715175 0.687069 0.029953 1.0000\n H H21 1.0 0.585382 0.373492 0.4462 1.0000\n H H22 1.0 0.461272 0.08317 0.254069 1.0000\n H H23 1.0 0.65898 0.452687 0.007335 1.0000\n H H24 1.0 0.880986 0.403378 0.758064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4B8H24Cu\n_chemical_formula_sum \"Mg4 B8 H24 Cu1\"\n_cell_length_a 7.779874\n_cell_length_b 7.976890849999999\n_cell_length_c 8.81460468\n_cell_angle_alpha 92.17178982\n_cell_angle_beta 93.77056033\n_cell_angle_gamma 92.90075256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3499689999999998 0.129716 0.01743 1.0000\n Mg Mg2 1.0 0.8434239999999996 0.813978 0.872447 1.0000\n Mg Mg3 1.0 0.8197839999999996 0.325521 0.13889 1.0000\n Mg Mg4 1.0 0.674867 0.281471 0.642618 1.0000\n B B1 1.0 0.08893899999999996 0.963437 0.006026999999999999 1.0000\n B B2 1.0 0.055865 0.177571 0.05189999999999999 1.0000\n B B3 1.0 0.472728 0.130878 0.771175 1.0000\n B B4 1.0 0.664944 0.019894999999999996 0.776528 1.0000\n B B5 1.0 0.6829609999999997 0.289994 0.373349 1.0000\n B B6 1.0 0.5553949999999996 0.198346 0.21545199999999992 1.0000\n B B7 1.0 0.7995419999999996 0.529865 0.781058 1.0000\n B B8 1.0 0.7727109999999997 0.5560099999999999 0.9787279999999999 1.0000\n H H1 1.0 0.9297239999999997 0.211916 0.9703559999999999 1.0000\n H H2 1.0 0.2287609999999999 0.900801 0.040025 1.0000\n H H3 1.0 0.641908 0.882632 0.7083179999999999 1.0000\n H H4 1.0 0.482168 0.255406 0.8619859999999997 1.0000\n H H5 1.0 0.6337129999999996 0.134887 0.10977899999999996 1.0000\n H H6 1.0 0.8039899999999996 0.394955 0.3555729999999999 1.0000\n H H7 1.0 0.9088489999999997 0.542749 0.05899 1.0000\n H H8 1.0 0.6550169999999994 0.521231 0.711502 1.0000\n H H9 1.0 0.071248 0.934749 0.865114 1.0000\n H H10 1.0 0.162508 0.292195 0.025704 1.0000\n H H11 1.0 0.420633 0.19063999999999998 0.6503669999999997 1.0000\n H H12 1.0 0.8001749999999996 0.084001 0.7300609999999997 1.0000\n H H13 1.0 0.9879019999999996 0.876443 0.073731 1.0000\n H H14 1.0 0.034029 0.198088 0.189869 1.0000\n H H15 1.0 0.7016589999999997 0.0033410000000000002 0.913667 1.0000\n H H16 1.0 0.35271499999999983 0.03386399999999998 0.7967669999999997 1.0000\n H H17 1.0 0.752538 0.180457 0.448243 1.0000\n H H18 1.0 0.46860699999999983 0.309139 0.1585139999999999 1.0000\n H H19 1.0 0.88093 0.636023 0.71021 1.0000\n H H20 1.0 0.715175 0.687069 0.029953 1.0000\n H H21 1.0 0.585382 0.373492 0.4462 1.0000\n H H22 1.0 0.461272 0.08317 0.254069 1.0000\n H H23 1.0 0.65898 0.452687 0.007335 1.0000\n H H24 1.0 0.880986 0.403378 0.758064 1.0000\n Cu Cu1 1.0 0.5658015149999998 0.6027277299999999 0.6383227459999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ae0f143-4bc5-43cf-8ded-d69659495ae2", "mp_id": "mp-1331651", "action_prompt": "Insert a Au atom in the line between atoms at indices 10 and 14, and the inserted atom must be 0.89 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3V3Sb2O16Au\n_chemical_formula_sum \"Li4 Mn3 V3 Sb2 O16 Au1\"\n_cell_length_a 5.93637\n_cell_length_b 6.06861172\n_cell_length_c 9.79082321\n_cell_angle_alpha 91.6773613\n_cell_angle_beta 89.93457476\n_cell_angle_gamma 119.28604489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.34099899999999994 0.319302 0.90224 1.0000\n Li Li2 1.0 0.9949179999999999 0.005416000000000003 0.989032 1.0000\n Li Li3 1.0 0.992555 0.013050999999999991 0.487754 1.0000\n Li Li4 1.0 0.670683 0.662213 0.40304 1.0000\n Mn Mn1 1.0 0.16598700000000002 0.667143 0.210121 1.0000\n Mn Mn2 1.0 0.3384559999999999 0.8292189999999999 0.711963 1.0000\n Mn Mn3 1.0 0.832247 0.82892 0.711973 1.0000\n V V1 1.0 0.17175899999999997 0.174459 0.21355400000000002 1.0000\n V V2 1.0 0.649729 0.174555 0.21746100000000002 1.0000\n V V3 1.0 0.829222 0.341072 0.717175 1.0000\n Sb Sb1 1.0 0.331185 0.337377 0.48823300000000003 1.0000\n Sb Sb2 1.0 0.6676409999999999 0.661857 0.9880870000000002 1.0000\n O O1 1.0 0.159655 0.179104 0.592309 1.0000\n O O2 1.0 0.49136 0.034396 0.344901 1.0000\n O O3 1.0 0.361674 0.307725 0.106315 1.0000\n O O4 1.0 0.976244 0.027962999999999995 0.300258 1.0000\n O O5 1.0 0.0003620000000000042 0.998863 0.79959 1.0000\n O O6 1.0 0.660264 0.18083 0.593321 1.0000\n O O7 1.0 0.040277999999999994 0.466619 0.348646 1.0000\n O O8 1.0 0.49575099999999994 0.466038 0.34929 1.0000\n O O9 1.0 0.826547 0.338352 0.09844 1.0000\n O O10 1.0 0.159895 0.679729 0.590241 1.0000\n O O11 1.0 0.526584 0.501363 0.852278 1.0000\n O O12 1.0 0.972054 0.499396 0.853437 1.0000\n O O13 1.0 0.668086 0.663739 0.6151160000000001 1.0000\n O O14 1.0 0.3288789999999999 0.846925 0.089697 1.0000\n O O15 1.0 0.5255960000000001 0.9492919999999999 0.842666 1.0000\n O O16 1.0 0.8210880000000002 0.845082 0.090701 1.0000\n Au Au1 1.0 0.33844138200000007 0.330319824 0.39733651600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "61e046fb-396e-47a2-8cee-e971a360049d", "mp_id": "mp-555792", "action_prompt": "Insert a Sr atom in the line between atoms at indices 7 and 8, and the inserted atom must be 0.39 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Os4O12\n_chemical_formula_sum \"Na2 Os4 O12\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Os4O12Sr\n_chemical_formula_sum \"Na2 Os4 O12 Sr1\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n Sr Sr1 1.0 0.308426 0.637550132 0.691574 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "216a4cc7-bc74-417d-91b9-36dbc58e9122", "mp_id": "mp-35143", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.58 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb2S6\n_chemical_formula_sum \"Ba2 Nb2 S6\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb2S6Mc\n_chemical_formula_sum \"Ba2 Nb2 S6 Mc1\"\n_cell_length_a 6.95265609\n_cell_length_b 6.95265518\n_cell_length_c 5.73582701\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998911000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Ba Ba2 1.0 0.33333299999999993 0.666667 0.7499999999999999 1.0000\n Nb Nb1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb2 1.0 0.0 0.0 0.4999999999999999 1.0000\n S S1 1.0 0.82962653 0.17037347 0.7499999999999999 1.0000\n S S2 1.0 0.6592550599999998 0.8296265300000001 0.25 1.0000\n S S3 1.0 0.17037347 0.34074494 0.25 1.0000\n S S4 1.0 0.82962653 0.65925506 0.7499999999999999 1.0000\n S S5 1.0 0.3407449399999999 0.17037347 0.7499999999999999 1.0000\n S S6 1.0 0.17037346999999994 0.8296265300000001 0.25 1.0000\n Mc Mc1 1.0 0.8022493289600001 0.6045001539200001 0.6659999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5f5f794-7412-47de-8e69-0a53a7964a17", "mp_id": "mp-1197620", "action_prompt": "Insert a Li atom in the line between atoms at indices 53 and 25, and the inserted atom must be 5.36 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12As4P12Se36\n_chemical_formula_sum \"K12 As4 P12 Se36\"\n_cell_length_a 23.45433502\n_cell_length_b 8.22297513\n_cell_length_c 12.33400796\n_cell_angle_alpha 55.90592922999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8349233800000001 0.8994746100000001 0.71874089 1.0000\n K K2 1.0 0.33492338 0.10052538999999998 0.78125911 1.0000\n K K3 1.0 0.16507662 0.10052538999999998 0.28125911 1.0000\n K K4 1.0 0.6650766200000001 0.8994746100000001 0.21874088999999997 1.0000\n K K5 1.0 0.6927807400000001 0.3753485899999999 0.74526865 1.0000\n K K6 1.0 0.19278074000000006 0.6246514100000006 0.75473135 1.0000\n K K7 1.0 0.30721926 0.62465141 0.25473135 1.0000\n K K8 1.0 0.8072192600000002 0.3753485899999999 0.24526865 1.0000\n K K9 1.0 0.97525895 0.3464587300000001 0.77490295 1.0000\n K K10 1.0 0.47525895 0.65354127 0.72509705 1.0000\n K K11 1.0 0.02474105 0.6535412700000003 0.22509705 1.0000\n K K12 1.0 0.5247410500000002 0.34645873 0.27490295 1.0000\n As As1 1.0 0.57615281 0.9675140199999999 0.72939584 1.0000\n As As2 1.0 0.07615281 0.032485980000000046 0.77060416 1.0000\n As As3 1.0 0.42384719 0.03248597999999996 0.27060416 1.0000\n As As4 1.0 0.92384719 0.9675140199999999 0.22939584 1.0000\n P P1 1.0 0.66475253 0.9451269200000005 0.5265939 1.0000\n P P2 1.0 0.16475253 0.05487308000000009 0.9734060999999999 1.0000\n P P3 1.0 0.33524747 0.054873079999999984 0.4734061 1.0000\n P P4 1.0 0.8352474700000002 0.9451269200000003 0.0265939 1.0000\n P P5 1.0 0.02746968 0.8786751100000005 0.57944669 1.0000\n P P6 1.0 0.5274696800000002 0.12132489000000021 0.9205533100000001 1.0000\n P P7 1.0 0.9725303200000001 0.12132489 0.42055331 1.0000\n P P8 1.0 0.47253032 0.8786751100000003 0.07944669 1.0000\n P P9 1.0 0.32484034 0.7347658599999999 0.54514361 1.0000\n P P10 1.0 0.8248403400000002 0.2652341400000001 0.9548563899999999 1.0000\n P P11 1.0 0.67515966 0.26523414000000006 0.45485639 1.0000\n P P12 1.0 0.17515966000000005 0.73476586 0.04514361 1.0000\n Se Se1 1.0 0.6044613100000001 0.9484017200000001 0.92467269 1.0000\n Se Se2 1.0 0.10446131000000002 0.05159827999999998 0.57532731 1.0000\n Se Se3 1.0 0.39553869 0.05159828000000001 0.07532731 1.0000\n Se Se4 1.0 0.8955386900000001 0.9484017200000001 0.42467268999999996 1.0000\n Se Se5 1.0 0.9175779600000001 0.8960725900000001 0.97244751 1.0000\n Se Se6 1.0 0.41757796 0.10392740999999998 0.52755249 1.0000\n Se Se7 1.0 0.08242204000000002 0.10392741 0.027552490000000002 1.0000\n Se Se8 1.0 0.5824220400000001 0.8960725900000005 0.47244751000000007 1.0000\n Se Se9 1.0 0.7614872 0.8574014300000001 0.9716354599999999 1.0000\n Se Se10 1.0 0.26148720000000003 0.14259857000000004 0.52836454 1.0000\n Se Se11 1.0 0.23851280000000002 0.14259857000000004 0.028364539999999997 1.0000\n Se Se12 1.0 0.7385128 0.85740143 0.47163546 1.0000\n Se Se13 1.0 0.6672918800000001 0.80843924 0.74485787 1.0000\n Se Se14 1.0 0.16729188 0.19156076 0.75514213 1.0000\n Se Se15 1.0 0.33270812000000005 0.19156075999999997 0.25514213 1.0000\n Se Se16 1.0 0.8327081200000002 0.80843924 0.24485787000000003 1.0000\n Se Se17 1.0 0.9826663700000002 0.7644752800000005 0.76111856 1.0000\n Se Se18 1.0 0.4826663700000002 0.23552472 0.73888144 1.0000\n Se Se19 1.0 0.01733363 0.23552472 0.23888144 1.0000\n Se Se20 1.0 0.51733363 0.7644752800000005 0.26111856 1.0000\n Se Se21 1.0 0.05773574 0.68795065 0.52583221 1.0000\n Se Se22 1.0 0.55773574 0.3120493500000001 0.97416779 1.0000\n Se Se23 1.0 0.9422642600000002 0.3120493500000004 0.4741677899999999 1.0000\n Se Se24 1.0 0.4422642600000001 0.6879506500000003 0.02583221 1.0000\n Se Se25 1.0 0.8369200100000003 0.44661727 0.74671958 1.0000\n Se Se26 1.0 0.33692001 0.55338273 0.75328042 1.0000\n Se Se27 1.0 0.16307999000000004 0.55338273 0.25328042 1.0000\n Se Se28 1.0 0.66307999 0.44661727000000034 0.24671958 1.0000\n Se Se29 1.0 0.75366274 0.30701741000000005 0.5248917 1.0000\n Se Se30 1.0 0.25366274 0.6929825899999998 0.9751083 1.0000\n Se Se31 1.0 0.24633726000000006 0.69298259 0.4751083 1.0000\n Se Se32 1.0 0.74633726 0.30701741000000016 0.0248917 1.0000\n Se Se33 1.0 0.5973568700000002 0.30510961000000003 0.55141599 1.0000\n Se Se34 1.0 0.09735687 0.69489039 0.9485840100000001 1.0000\n Se Se35 1.0 0.4026431300000001 0.6948903899999997 0.44858401000000003 1.0000\n Se Se36 1.0 0.9026431300000003 0.30510961 0.05141599 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12As4P12Se36Li\n_chemical_formula_sum \"K12 As4 P12 Se36 Li1\"\n_cell_length_a 23.45433502\n_cell_length_b 8.22297513\n_cell_length_c 12.33400796\n_cell_angle_alpha 55.90592922999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.8349233800000001 0.8994746100000001 0.71874089 1.0000\n K K2 1.0 0.33492338 0.10052538999999998 0.78125911 1.0000\n K K3 1.0 0.16507662 0.10052538999999998 0.28125911 1.0000\n K K4 1.0 0.6650766200000001 0.8994746100000001 0.21874088999999997 1.0000\n K K5 1.0 0.6927807400000001 0.3753485899999999 0.74526865 1.0000\n K K6 1.0 0.19278074000000006 0.6246514100000006 0.75473135 1.0000\n K K7 1.0 0.30721926 0.62465141 0.25473135 1.0000\n K K8 1.0 0.8072192600000002 0.3753485899999999 0.24526865 1.0000\n K K9 1.0 0.97525895 0.3464587300000001 0.77490295 1.0000\n K K10 1.0 0.47525895 0.65354127 0.72509705 1.0000\n K K11 1.0 0.02474105 0.6535412700000003 0.22509705 1.0000\n K K12 1.0 0.5247410500000002 0.34645873 0.27490295 1.0000\n As As1 1.0 0.57615281 0.9675140199999999 0.72939584 1.0000\n As As2 1.0 0.07615281 0.032485980000000046 0.77060416 1.0000\n As As3 1.0 0.42384719 0.03248597999999996 0.27060416 1.0000\n As As4 1.0 0.92384719 0.9675140199999999 0.22939584 1.0000\n P P1 1.0 0.66475253 0.9451269200000005 0.5265939 1.0000\n P P2 1.0 0.16475253 0.05487308000000009 0.9734060999999999 1.0000\n P P3 1.0 0.33524747 0.054873079999999984 0.4734061 1.0000\n P P4 1.0 0.8352474700000002 0.9451269200000003 0.0265939 1.0000\n P P5 1.0 0.02746968 0.8786751100000005 0.57944669 1.0000\n P P6 1.0 0.5274696800000002 0.12132489000000021 0.9205533100000001 1.0000\n P P7 1.0 0.9725303200000001 0.12132489 0.42055331 1.0000\n P P8 1.0 0.47253032 0.8786751100000003 0.07944669 1.0000\n P P9 1.0 0.32484034 0.7347658599999999 0.54514361 1.0000\n P P10 1.0 0.8248403400000002 0.2652341400000001 0.9548563899999999 1.0000\n P P11 1.0 0.67515966 0.26523414000000006 0.45485639 1.0000\n P P12 1.0 0.17515966000000005 0.73476586 0.04514361 1.0000\n Se Se1 1.0 0.6044613100000001 0.9484017200000001 0.92467269 1.0000\n Se Se2 1.0 0.10446131000000002 0.05159827999999998 0.57532731 1.0000\n Se Se3 1.0 0.39553869 0.05159828000000001 0.07532731 1.0000\n Se Se4 1.0 0.8955386900000001 0.9484017200000001 0.42467268999999996 1.0000\n Se Se5 1.0 0.9175779600000001 0.8960725900000001 0.97244751 1.0000\n Se Se6 1.0 0.41757796 0.10392740999999998 0.52755249 1.0000\n Se Se7 1.0 0.08242204000000002 0.10392741 0.027552490000000002 1.0000\n Se Se8 1.0 0.5824220400000001 0.8960725900000005 0.47244751000000007 1.0000\n Se Se9 1.0 0.7614872 0.8574014300000001 0.9716354599999999 1.0000\n Se Se10 1.0 0.26148720000000003 0.14259857000000004 0.52836454 1.0000\n Se Se11 1.0 0.23851280000000002 0.14259857000000004 0.028364539999999997 1.0000\n Se Se12 1.0 0.7385128 0.85740143 0.47163546 1.0000\n Se Se13 1.0 0.6672918800000001 0.80843924 0.74485787 1.0000\n Se Se14 1.0 0.16729188 0.19156076 0.75514213 1.0000\n Se Se15 1.0 0.33270812000000005 0.19156075999999997 0.25514213 1.0000\n Se Se16 1.0 0.8327081200000002 0.80843924 0.24485787000000003 1.0000\n Se Se17 1.0 0.9826663700000002 0.7644752800000005 0.76111856 1.0000\n Se Se18 1.0 0.4826663700000002 0.23552472 0.73888144 1.0000\n Se Se19 1.0 0.01733363 0.23552472 0.23888144 1.0000\n Se Se20 1.0 0.51733363 0.7644752800000005 0.26111856 1.0000\n Se Se21 1.0 0.05773574 0.68795065 0.52583221 1.0000\n Se Se22 1.0 0.55773574 0.3120493500000001 0.97416779 1.0000\n Se Se23 1.0 0.9422642600000002 0.3120493500000004 0.4741677899999999 1.0000\n Se Se24 1.0 0.4422642600000001 0.6879506500000003 0.02583221 1.0000\n Se Se25 1.0 0.8369200100000003 0.44661727 0.74671958 1.0000\n Se Se26 1.0 0.33692001 0.55338273 0.75328042 1.0000\n Se Se27 1.0 0.16307999000000004 0.55338273 0.25328042 1.0000\n Se Se28 1.0 0.66307999 0.44661727000000034 0.24671958 1.0000\n Se Se29 1.0 0.75366274 0.30701741000000005 0.5248917 1.0000\n Se Se30 1.0 0.25366274 0.6929825899999998 0.9751083 1.0000\n Se Se31 1.0 0.24633726000000006 0.69298259 0.4751083 1.0000\n Se Se32 1.0 0.74633726 0.30701741000000016 0.0248917 1.0000\n Se Se33 1.0 0.5973568700000002 0.30510961000000003 0.55141599 1.0000\n Se Se34 1.0 0.09735687 0.69489039 0.9485840100000001 1.0000\n Se Se35 1.0 0.4026431300000001 0.6948903899999997 0.44858401000000003 1.0000\n Se Se36 1.0 0.9026431300000003 0.30510961 0.05141599 1.0000\n Li Li1 1.0 0.5608754414700001 0.42112252719000004 0.8458037902299999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "320bd2c8-ade9-44da-b90b-0257510036c6", "mp_id": "mp-1245330", "action_prompt": "Insert a Sb atom in the line between atoms at indices 16 and 7, and the inserted atom must be 3.73 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe28Ge4N24\n_chemical_formula_sum \"Fe28 Ge4 N24\"\n_cell_length_a 8.086777\n_cell_length_b 6.339445\n_cell_length_c 10.707882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.008068 0.683084 0.9468080000000002 1.0000\n Fe Fe2 1.0 0.491932 0.816916 0.44680800000000004 1.0000\n Fe Fe3 1.0 0.508068 0.816916 0.05319200000000001 1.0000\n Fe Fe4 1.0 0.991932 0.683084 0.553192 1.0000\n Fe Fe5 1.0 0.991932 0.316916 0.05319200000000001 1.0000\n Fe Fe6 1.0 0.508068 0.183084 0.553192 1.0000\n Fe Fe7 1.0 0.491932 0.183084 0.9468080000000002 1.0000\n Fe Fe8 1.0 0.008068 0.316916 0.44680800000000004 1.0000\n Fe Fe9 1.0 0.265771 0.636732 0.67365 1.0000\n Fe Fe10 1.0 0.234229 0.863268 0.17365 1.0000\n Fe Fe11 1.0 0.765771 0.863268 0.32635 1.0000\n Fe Fe12 1.0 0.734229 0.636732 0.82635 1.0000\n Fe Fe13 1.0 0.734229 0.363268 0.32635 1.0000\n Fe Fe14 1.0 0.765771 0.136732 0.82635 1.0000\n Fe Fe15 1.0 0.234229 0.136732 0.67365 1.0000\n Fe Fe16 1.0 0.265771 0.363268 0.17365 1.0000\n Fe Fe17 1.0 0.315907 0.593944 0.9226830000000003 1.0000\n Fe Fe18 1.0 0.184093 0.906056 0.422683 1.0000\n Fe Fe19 1.0 0.815907 0.906056 0.077317 1.0000\n Fe Fe20 1.0 0.684093 0.593944 0.577317 1.0000\n Fe Fe21 1.0 0.684093 0.406056 0.077317 1.0000\n Fe Fe22 1.0 0.815907 0.093944 0.577317 1.0000\n Fe Fe23 1.0 0.184093 0.093944 0.9226830000000003 1.0000\n Fe Fe24 1.0 0.315907 0.406056 0.422683 1.0000\n Fe Fe25 1.0 0.0 0.396331 0.7500000000000001 1.0000\n Fe Fe26 1.0 0.4999999999999999 0.103669 0.25 1.0000\n Fe Fe27 1.0 0.0 0.603669 0.25 1.0000\n Fe Fe28 1.0 0.4999999999999999 0.8963309999999999 0.7500000000000001 1.0000\n Ge Ge1 1.0 0.0 0.900236 0.7500000000000001 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.599764 0.25 1.0000\n Ge Ge3 1.0 0.0 0.099764 0.25 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.400236 0.7500000000000001 1.0000\n N N1 1.0 0.144407 0.587308 0.8166910000000001 1.0000\n N N2 1.0 0.355593 0.912692 0.316691 1.0000\n N N3 1.0 0.644407 0.912692 0.183309 1.0000\n N N4 1.0 0.855593 0.587308 0.683309 1.0000\n N N5 1.0 0.855593 0.41269199999999995 0.183309 1.0000\n N N6 1.0 0.644407 0.087308 0.683309 1.0000\n N N7 1.0 0.355593 0.087308 0.8166910000000001 1.0000\n N N8 1.0 0.144407 0.41269199999999995 0.316691 1.0000\n N N9 1.0 0.207392 0.625382 0.510451 1.0000\n N N10 1.0 0.292608 0.874618 0.010451 1.0000\n N N11 1.0 0.707392 0.874618 0.489549 1.0000\n N N12 1.0 0.792608 0.625382 0.989549 1.0000\n N N13 1.0 0.792608 0.374618 0.489549 1.0000\n N N14 1.0 0.707392 0.125382 0.989549 1.0000\n N N15 1.0 0.292608 0.125382 0.510451 1.0000\n N N16 1.0 0.207392 0.374618 0.010451 1.0000\n N N17 1.0 0.474947 0.7233459999999999 0.612087 1.0000\n N N18 1.0 0.025053 0.776654 0.112087 1.0000\n N N19 1.0 0.974947 0.776654 0.387913 1.0000\n N N20 1.0 0.5250530000000003 0.7233459999999999 0.887913 1.0000\n N N21 1.0 0.5250530000000003 0.276654 0.387913 1.0000\n N N22 1.0 0.974947 0.223346 0.887913 1.0000\n N N23 1.0 0.025053 0.223346 0.612087 1.0000\n N N24 1.0 0.474947 0.276654 0.112087 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe28Ge4N24Sb\n_chemical_formula_sum \"Fe28 Ge4 N24 Sb1\"\n_cell_length_a 8.086777\n_cell_length_b 6.339445\n_cell_length_c 10.707882\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.008068 0.683084 0.9468080000000002 1.0000\n Fe Fe2 1.0 0.491932 0.816916 0.44680800000000004 1.0000\n Fe Fe3 1.0 0.508068 0.816916 0.05319200000000001 1.0000\n Fe Fe4 1.0 0.991932 0.683084 0.553192 1.0000\n Fe Fe5 1.0 0.991932 0.316916 0.05319200000000001 1.0000\n Fe Fe6 1.0 0.508068 0.183084 0.553192 1.0000\n Fe Fe7 1.0 0.491932 0.183084 0.9468080000000002 1.0000\n Fe Fe8 1.0 0.008068 0.316916 0.44680800000000004 1.0000\n Fe Fe9 1.0 0.265771 0.636732 0.67365 1.0000\n Fe Fe10 1.0 0.234229 0.863268 0.17365 1.0000\n Fe Fe11 1.0 0.765771 0.863268 0.32635 1.0000\n Fe Fe12 1.0 0.734229 0.636732 0.82635 1.0000\n Fe Fe13 1.0 0.734229 0.363268 0.32635 1.0000\n Fe Fe14 1.0 0.765771 0.136732 0.82635 1.0000\n Fe Fe15 1.0 0.234229 0.136732 0.67365 1.0000\n Fe Fe16 1.0 0.265771 0.363268 0.17365 1.0000\n Fe Fe17 1.0 0.315907 0.593944 0.9226830000000003 1.0000\n Fe Fe18 1.0 0.184093 0.906056 0.422683 1.0000\n Fe Fe19 1.0 0.815907 0.906056 0.077317 1.0000\n Fe Fe20 1.0 0.684093 0.593944 0.577317 1.0000\n Fe Fe21 1.0 0.684093 0.406056 0.077317 1.0000\n Fe Fe22 1.0 0.815907 0.093944 0.577317 1.0000\n Fe Fe23 1.0 0.184093 0.093944 0.9226830000000003 1.0000\n Fe Fe24 1.0 0.315907 0.406056 0.422683 1.0000\n Fe Fe25 1.0 0.0 0.396331 0.7500000000000001 1.0000\n Fe Fe26 1.0 0.4999999999999999 0.103669 0.25 1.0000\n Fe Fe27 1.0 0.0 0.603669 0.25 1.0000\n Fe Fe28 1.0 0.4999999999999999 0.8963309999999999 0.7500000000000001 1.0000\n Ge Ge1 1.0 0.0 0.900236 0.7500000000000001 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.599764 0.25 1.0000\n Ge Ge3 1.0 0.0 0.099764 0.25 1.0000\n Ge Ge4 1.0 0.4999999999999999 0.400236 0.7500000000000001 1.0000\n N N1 1.0 0.144407 0.587308 0.8166910000000001 1.0000\n N N2 1.0 0.355593 0.912692 0.316691 1.0000\n N N3 1.0 0.644407 0.912692 0.183309 1.0000\n N N4 1.0 0.855593 0.587308 0.683309 1.0000\n N N5 1.0 0.855593 0.41269199999999995 0.183309 1.0000\n N N6 1.0 0.644407 0.087308 0.683309 1.0000\n N N7 1.0 0.355593 0.087308 0.8166910000000001 1.0000\n N N8 1.0 0.144407 0.41269199999999995 0.316691 1.0000\n N N9 1.0 0.207392 0.625382 0.510451 1.0000\n N N10 1.0 0.292608 0.874618 0.010451 1.0000\n N N11 1.0 0.707392 0.874618 0.489549 1.0000\n N N12 1.0 0.792608 0.625382 0.989549 1.0000\n N N13 1.0 0.792608 0.374618 0.489549 1.0000\n N N14 1.0 0.707392 0.125382 0.989549 1.0000\n N N15 1.0 0.292608 0.125382 0.510451 1.0000\n N N16 1.0 0.207392 0.374618 0.010451 1.0000\n N N17 1.0 0.474947 0.7233459999999999 0.612087 1.0000\n N N18 1.0 0.025053 0.776654 0.112087 1.0000\n N N19 1.0 0.974947 0.776654 0.387913 1.0000\n N N20 1.0 0.5250530000000003 0.7233459999999999 0.887913 1.0000\n N N21 1.0 0.5250530000000003 0.276654 0.387913 1.0000\n N N22 1.0 0.974947 0.223346 0.887913 1.0000\n N N23 1.0 0.025053 0.223346 0.612087 1.0000\n N N24 1.0 0.474947 0.276654 0.112087 1.0000\n Sb Sb1 1.0 0.12227626899999999 0.41969338799999995 0.623357625 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "caf887c5-4856-4013-a755-a6bb6f0cd03d", "mp_id": "mp-1048419", "action_prompt": "Insert a Hs atom in the line between atoms at indices 15 and 5, and the inserted atom must be 1.42 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ta2Nb4O16\n_chemical_formula_sum \"Mg4 Ta2 Nb4 O16\"\n_cell_length_a 5.230123\n_cell_length_b 5.982446959999999\n_cell_length_c 10.004586360000001\n_cell_angle_alpha 103.85833502\n_cell_angle_beta 93.27404124\n_cell_angle_gamma 91.71952983\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.767164 0.41889299999999996 0.552627 1.0000\n Mg Mg2 1.0 0.745246 0.8608549999999999 0.460339 1.0000\n Mg Mg3 1.0 0.23283599999999996 0.5811069999999999 0.4473730000000001 1.0000\n Mg Mg4 1.0 0.254754 0.1391449999999999 0.539661 1.0000\n Ta Ta1 1.0 0.7546320000000001 0.656484 0.993599 1.0000\n Ta Ta2 1.0 0.24536800000000003 0.343516 0.0064010000000000004 1.0000\n Nb Nb1 1.0 0.7186620000000002 0.247392 0.24765600000000002 1.0000\n Nb Nb2 1.0 0.7157520000000002 0.008033 0.767783 1.0000\n Nb Nb3 1.0 0.281338 0.7526080000000002 0.7523440000000001 1.0000\n Nb Nb4 1.0 0.284248 0.991967 0.23221700000000003 1.0000\n O O1 1.0 0.067341 0.20532799999999995 0.136321 1.0000\n O O2 1.0 0.3896780000000001 0.091188 0.8853060000000001 1.0000\n O O3 1.0 0.9326590000000001 0.794671 0.863679 1.0000\n O O4 1.0 0.610322 0.908812 0.11469400000000003 1.0000\n O O5 1.0 0.5867070000000001 0.44754200000000005 0.11293200000000003 1.0000\n O O6 1.0 0.9041380000000002 0.32948599999999995 0.898192 1.0000\n O O7 1.0 0.41329300000000013 0.552458 0.8870680000000001 1.0000\n O O8 1.0 0.095862 0.6705139999999998 0.101808 1.0000\n O O9 1.0 0.427261 0.298903 0.380452 1.0000\n O O10 1.0 0.06562700000000005 0.920245 0.6323260000000003 1.0000\n O O11 1.0 0.375785 0.8462489999999997 0.3831200000000001 1.0000\n O O12 1.0 0.134352 0.4565819999999999 0.616792 1.0000\n O O13 1.0 0.624215 0.153751 0.61688 1.0000\n O O14 1.0 0.865648 0.5434179999999998 0.383208 1.0000\n O O15 1.0 0.9343730000000001 0.079755 0.367674 1.0000\n O O16 1.0 0.5727390000000001 0.701097 0.619548 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ta2Nb4O16Hs\n_chemical_formula_sum \"Mg4 Ta2 Nb4 O16 Hs1\"\n_cell_length_a 5.230123\n_cell_length_b 5.982446959999999\n_cell_length_c 10.004586360000001\n_cell_angle_alpha 103.85833502\n_cell_angle_beta 93.27404124\n_cell_angle_gamma 91.71952983\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.767164 0.41889299999999996 0.552627 1.0000\n Mg Mg2 1.0 0.745246 0.8608549999999999 0.460339 1.0000\n Mg Mg3 1.0 0.23283599999999996 0.5811069999999999 0.4473730000000001 1.0000\n Mg Mg4 1.0 0.254754 0.1391449999999999 0.539661 1.0000\n Ta Ta1 1.0 0.7546320000000001 0.656484 0.993599 1.0000\n Ta Ta2 1.0 0.24536800000000003 0.343516 0.0064010000000000004 1.0000\n Nb Nb1 1.0 0.7186620000000002 0.247392 0.24765600000000002 1.0000\n Nb Nb2 1.0 0.7157520000000002 0.008033 0.767783 1.0000\n Nb Nb3 1.0 0.281338 0.7526080000000002 0.7523440000000001 1.0000\n Nb Nb4 1.0 0.284248 0.991967 0.23221700000000003 1.0000\n O O1 1.0 0.067341 0.20532799999999995 0.136321 1.0000\n O O2 1.0 0.3896780000000001 0.091188 0.8853060000000001 1.0000\n O O3 1.0 0.9326590000000001 0.794671 0.863679 1.0000\n O O4 1.0 0.610322 0.908812 0.11469400000000003 1.0000\n O O5 1.0 0.5867070000000001 0.44754200000000005 0.11293200000000003 1.0000\n O O6 1.0 0.9041380000000002 0.32948599999999995 0.898192 1.0000\n O O7 1.0 0.41329300000000013 0.552458 0.8870680000000001 1.0000\n O O8 1.0 0.095862 0.6705139999999998 0.101808 1.0000\n O O9 1.0 0.427261 0.298903 0.380452 1.0000\n O O10 1.0 0.06562700000000005 0.920245 0.6323260000000003 1.0000\n O O11 1.0 0.375785 0.8462489999999997 0.3831200000000001 1.0000\n O O12 1.0 0.134352 0.4565819999999999 0.616792 1.0000\n O O13 1.0 0.624215 0.153751 0.61688 1.0000\n O O14 1.0 0.865648 0.5434179999999998 0.383208 1.0000\n O O15 1.0 0.9343730000000001 0.079755 0.367674 1.0000\n O O16 1.0 0.5727390000000001 0.701097 0.619548 1.0000\n Hs Hs1 1.0 0.8046637300000002 0.33160452999999995 0.763531559 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "782f98f2-76fd-4a22-8902-73c5da065a08", "mp_id": "mp-1508", "action_prompt": "Insert a Fe atom in the line between atoms at indices 11 and 3, and the inserted atom must be 2.21 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural La8S16\n_chemical_formula_sum \"La8 S16\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La8S16Fe\n_chemical_formula_sum \"La8 S16 Fe1\"\n_cell_length_a 4.15927327\n_cell_length_b 8.17723374\n_cell_length_c 16.40527612\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.21779018 0.1298156 0.38830911 1.0000\n La La2 1.0 0.71779018 0.3701844000000002 0.61169089 1.0000\n La La3 1.0 0.28220982 0.6298156 0.11169089 1.0000\n La La4 1.0 0.78220982 0.8701844 0.8883091100000002 1.0000\n La La5 1.0 0.78220982 0.8701844 0.61169089 1.0000\n La La6 1.0 0.28220982 0.6298156 0.38830911 1.0000\n La La7 1.0 0.71779018 0.3701844000000002 0.8883091100000002 1.0000\n La La8 1.0 0.21779018 0.1298156 0.11169089 1.0000\n S S1 1.0 0.73852187 0.3746353 0.43275082 1.0000\n S S2 1.0 0.2385218699999999 0.1253647 0.56724918 1.0000\n S S3 1.0 0.76147813 0.8746353 0.06724918 1.0000\n S S4 1.0 0.26147813 0.6253647000000003 0.93275082 1.0000\n S S5 1.0 0.26147813 0.6253647000000003 0.56724918 1.0000\n S S6 1.0 0.76147813 0.8746353 0.43275082 1.0000\n S S7 1.0 0.2385218699999999 0.1253647 0.93275082 1.0000\n S S8 1.0 0.73852187 0.3746353 0.06724918 1.0000\n S S9 1.0 0.14076341 0.39371267000000015 0.25 1.0000\n S S10 1.0 0.64076341 0.10628733 0.7500000000000003 1.0000\n S S11 1.0 0.35923659 0.89371267 0.25 1.0000\n S S12 1.0 0.85923659 0.60628733 0.7500000000000003 1.0000\n S S13 1.0 0.66093483 0.09859125 0.25 1.0000\n S S14 1.0 0.16093482999999992 0.40140875 0.7500000000000003 1.0000\n S S15 1.0 0.83906517 0.59859125 0.25 1.0000\n S S16 1.0 0.33906516999999997 0.90140875 0.7500000000000003 1.0000\n Fe Fe1 1.0 0.6410915320099999 0.8038382613 0.9003528134100002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "baec1289-13a6-4ba1-8d05-62a20876e9bf", "mp_id": "mp-1209038", "action_prompt": "Insert a Mt atom in the line between atoms at indices 15 and 4, and the inserted atom must be 3.49 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm12Co4Sn2\n_chemical_formula_sum \"Sm12 Co4 Sn2\"\n_cell_length_a 8.5812899\n_cell_length_b 8.5812899\n_cell_length_c 8.5812899\n_cell_angle_alpha 112.26447806\n_cell_angle_beta 109.44771758\n_cell_angle_gamma 106.74848574\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.185915 0.2887140000000001 0.474628 1.0000\n Sm Sm2 1.0 0.8140849999999998 0.711286 0.525372 1.0000\n Sm Sm3 1.0 0.18591500000000002 0.711286 0.897201 1.0000\n Sm Sm4 1.0 0.8140849999999998 0.288714 0.102799 1.0000\n Sm Sm5 1.0 0.43827299999999997 0.2299879999999999 0.20828499999999997 1.0000\n Sm Sm6 1.0 0.561727 0.7700119999999998 0.791715 1.0000\n Sm Sm7 1.0 0.021704000000000015 0.229988 0.791715 1.0000\n Sm Sm8 1.0 0.9782959999999999 0.7700119999999998 0.20828499999999997 1.0000\n Sm Sm9 1.0 0.317543 0.626074 0.308531 1.0000\n Sm Sm10 1.0 0.682457 0.3739259999999998 0.691469 1.0000\n Sm Sm11 1.0 0.31754299999999996 0.009011999999999977 0.691469 1.0000\n Sm Sm12 1.0 0.682457 0.9909879999999999 0.308531 1.0000\n Co Co1 1.0 0.10798699999999997 0.607987 0.49999999999999994 1.0000\n Co Co2 1.0 0.892013 0.392013 0.49999999999999994 1.0000\n Co Co3 1.0 0.37227499999999986 0.0 0.372275 1.0000\n Co Co4 1.0 0.6277249999999998 0.0 0.627725 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm12Co4Sn2Mt\n_chemical_formula_sum \"Sm12 Co4 Sn2 Mt1\"\n_cell_length_a 8.5812899\n_cell_length_b 8.5812899\n_cell_length_c 8.5812899\n_cell_angle_alpha 112.26447806\n_cell_angle_beta 109.44771758\n_cell_angle_gamma 106.74848574\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.185915 0.2887140000000001 0.474628 1.0000\n Sm Sm2 1.0 0.8140849999999998 0.711286 0.525372 1.0000\n Sm Sm3 1.0 0.18591500000000002 0.711286 0.897201 1.0000\n Sm Sm4 1.0 0.8140849999999998 0.288714 0.102799 1.0000\n Sm Sm5 1.0 0.43827299999999997 0.2299879999999999 0.20828499999999997 1.0000\n Sm Sm6 1.0 0.561727 0.7700119999999998 0.791715 1.0000\n Sm Sm7 1.0 0.021704000000000015 0.229988 0.791715 1.0000\n Sm Sm8 1.0 0.9782959999999999 0.7700119999999998 0.20828499999999997 1.0000\n Sm Sm9 1.0 0.317543 0.626074 0.308531 1.0000\n Sm Sm10 1.0 0.682457 0.3739259999999998 0.691469 1.0000\n Sm Sm11 1.0 0.31754299999999996 0.009011999999999977 0.691469 1.0000\n Sm Sm12 1.0 0.682457 0.9909879999999999 0.308531 1.0000\n Co Co1 1.0 0.10798699999999997 0.607987 0.49999999999999994 1.0000\n Co Co2 1.0 0.892013 0.392013 0.49999999999999994 1.0000\n Co Co3 1.0 0.37227499999999986 0.0 0.372275 1.0000\n Co Co4 1.0 0.6277249999999998 0.0 0.627725 1.0000\n Sn Sn1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Mt Mt1 1.0 0.48923558799999994 0.16812122799999993 0.32111436 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11335d14-07d5-4291-a266-64fbc1925573", "mp_id": "mp-781738", "action_prompt": "Insert a Sr atom in the line between atoms at indices 20 and 23, and the inserted atom must be 6.95 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12V4B8S2O32\n_chemical_formula_sum \"Na12 V4 B8 S2 O32\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12V4B8S2O32Sr\n_chemical_formula_sum \"Na12 V4 B8 S2 O32 Sr1\"\n_cell_length_a 9.93543717\n_cell_length_b 9.93543717\n_cell_length_c 9.93543717\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.530828 0.969172 0.530828 1.0000\n Na Na2 1.0 0.969172000000001 0.969172 0.530828 1.0000\n Na Na3 1.0 0.5308280000000003 0.5308280000000001 0.9691719999999997 1.0000\n Na Na4 1.0 0.9691720000000001 0.5308280000000001 0.530828 1.0000\n Na Na5 1.0 0.7191720000000001 0.280828 0.280828 1.0000\n Na Na6 1.0 0.9691720000000004 0.5308280000000001 0.9691719999999997 1.0000\n Na Na7 1.0 0.2808280000000001 0.719172 0.280828 1.0000\n Na Na8 1.0 0.719172 0.719172 0.280828 1.0000\n Na Na9 1.0 0.280828 0.7191720000000003 0.7191719999999997 1.0000\n Na Na10 1.0 0.530828 0.969172 0.9691719999999997 1.0000\n Na Na11 1.0 0.2808280000000002 0.28082800000000013 0.7191719999999997 1.0000\n Na Na12 1.0 0.7191720000000004 0.28082800000000013 0.7191719999999997 1.0000\n V V1 1.0 0.125 0.12499999999999997 0.125 1.0000\n V V2 1.0 0.12500000000000006 0.625 0.125 1.0000\n V V3 1.0 0.12500000000000006 0.12499999999999997 0.625 1.0000\n V V4 1.0 0.625 0.12499999999999997 0.125 1.0000\n B B1 1.0 0.33726899999999993 0.337269 0.337269 1.0000\n B B2 1.0 0.3372689999999999 0.988194 0.337269 1.0000\n B B3 1.0 0.2618060000000001 0.912731 0.912731 1.0000\n B B4 1.0 0.9127310000000001 0.912731 0.2618059999999998 1.0000\n B B5 1.0 0.3372689999999999 0.33726899999999993 0.988194 1.0000\n B B6 1.0 0.9881940000000001 0.337269 0.337269 1.0000\n B B7 1.0 0.9127310000000001 0.2618059999999999 0.912731 1.0000\n B B8 1.0 0.9127310000000001 0.912731 0.912731 1.0000\n S S1 1.0 0.75 0.7499999999999999 0.75 1.0000\n S S2 1.0 0.5 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.493066 0.22198999999999997 0.30184 1.0000\n O O2 1.0 0.94816 0.028010000000000056 0.26689599999999986 1.0000\n O O3 1.0 0.7569340000000001 0.266896 0.02800999999999999 1.0000\n O O4 1.0 0.22199000000000002 0.30183999999999994 0.493066 1.0000\n O O5 1.0 0.22199000000000002 0.9831039999999999 0.30184 1.0000\n O O6 1.0 0.30184000000000005 0.49306599999999995 0.2219899999999999 1.0000\n O O7 1.0 0.26689600000000013 0.756934 0.94816 1.0000\n O O8 1.0 0.30184000000000005 0.9831039999999999 0.493066 1.0000\n O O9 1.0 0.5616860000000004 0.3149409999999998 0.561686 1.0000\n O O10 1.0 0.6883140000000004 0.688314 0.6883139999999996 1.0000\n O O11 1.0 0.9831040000000003 0.30183999999999994 0.2219899999999999 1.0000\n O O12 1.0 0.028010000000000066 0.756934 0.26689599999999986 1.0000\n O O13 1.0 0.756934 0.9481600000000001 0.26689599999999986 1.0000\n O O14 1.0 0.9831040000000001 0.22199 0.493066 1.0000\n O O15 1.0 0.5616860000000001 0.561686 0.314941 1.0000\n O O16 1.0 0.31494100000000047 0.561686 0.561686 1.0000\n O O17 1.0 0.9350590000000006 0.688314 0.6883139999999996 1.0000\n O O18 1.0 0.6883140000000001 0.6883139999999999 0.9350589999999996 1.0000\n O O19 1.0 0.26689600000000024 0.028010000000000018 0.756934 1.0000\n O O20 1.0 0.493066 0.30184 0.983104 1.0000\n O O21 1.0 0.2219899999999999 0.49306600000000006 0.983104 1.0000\n O O22 1.0 0.26689600000000013 0.9481599999999999 0.02800999999999999 1.0000\n O O23 1.0 0.5616860000000001 0.561686 0.561686 1.0000\n O O24 1.0 0.688314 0.9350590000000004 0.6883139999999996 1.0000\n O O25 1.0 0.9481600000000002 0.26689599999999997 0.756934 1.0000\n O O26 1.0 0.9831040000000001 0.49306599999999995 0.30184 1.0000\n O O27 1.0 0.94816 0.756934 0.02800999999999999 1.0000\n O O28 1.0 0.028009999999999976 0.2668960000000001 0.94816 1.0000\n O O29 1.0 0.028010000000000066 0.9481599999999999 0.756934 1.0000\n O O30 1.0 0.4930660000000003 0.9831039999999999 0.2219899999999999 1.0000\n O O31 1.0 0.30184000000000005 0.22198999999999997 0.983104 1.0000\n O O32 1.0 0.7569340000000001 0.028010000000000018 0.94816 1.0000\n Sr Sr1 1.0 0.7585071840000002 0.758507184 0.9329550839999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0cfcc45-07c6-405a-a260-45f8d0edad7d", "mp_id": "mp-1175308", "action_prompt": "Insert a Be atom in the line between atoms at indices 23 and 24, and the inserted atom must be 0.47 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Mn10O24\n_chemical_formula_sum \"Li14 Mn10 O24\"\n_cell_length_a 6.4604732\n_cell_length_b 9.30408087\n_cell_length_c 7.7911714\n_cell_angle_alpha 71.89936080999999\n_cell_angle_beta 89.76486087999999\n_cell_angle_gamma 82.70632592999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.083817 0.083396 0.333739 1.0000\n Li Li2 1.0 0.582885 0.5831600000000001 0.332903 1.0000\n Li Li3 1.0 0.08324300000000001 0.583134 0.833775 1.0000\n Li Li4 1.0 0.5834640000000001 0.08359199999999993 0.8329370000000003 1.0000\n Li Li5 1.0 0.8333390000000003 0.33328699999999994 0.833334 1.0000\n Li Li6 1.0 0.3333510000000001 0.833306 0.833298 1.0000\n Li Li7 1.0 0.23939900000000006 0.252491 0.993642 1.0000\n Li Li8 1.0 0.7390910000000003 0.752264 0.993364 1.0000\n Li Li9 1.0 0.9276370000000003 0.9144770000000001 0.673249 1.0000\n Li Li10 1.0 0.427291 0.414217 0.6729190000000002 1.0000\n Li Li11 1.0 0.910812 0.42909700000000006 0.16455 1.0000\n Li Li12 1.0 0.41009300000000004 0.928755 0.164021 1.0000\n Li Li13 1.0 0.256552 0.737913 0.502633 1.0000\n Li Li14 1.0 0.7558570000000002 0.23758300000000002 0.502141 1.0000\n Mn Mn1 1.0 0.83324 0.8333010000000001 0.333403 1.0000\n Mn Mn2 1.0 0.3332990000000001 0.333288 0.333243 1.0000\n Mn Mn3 1.0 0.99915 1.5000000000028532e-05 0.99905 1.0000\n Mn Mn4 1.0 0.4995200000000001 0.5005510000000002 0.998087 1.0000\n Mn Mn5 1.0 0.667548 0.66664 0.6675590000000001 1.0000\n Mn Mn6 1.0 0.16710200000000006 0.16612100000000002 0.668636 1.0000\n Mn Mn7 1.0 0.167428 0.6692210000000004 0.163167 1.0000\n Mn Mn8 1.0 0.66847 0.168418 0.163314 1.0000\n Mn Mn9 1.0 0.9982290000000003 0.49822899999999987 0.503386 1.0000\n Mn Mn10 1.0 0.49928900000000015 0.997426 0.503526 1.0000\n O O1 1.0 0.770493 0.5523450000000002 0.910647 1.0000\n O O2 1.0 0.270325 0.052193000000000024 0.91118 1.0000\n O O3 1.0 0.8962719999999998 0.114355 0.756073 1.0000\n O O4 1.0 0.396385 0.614508 0.755556 1.0000\n O O5 1.0 0.10811000000000003 0.883195 0.244035 1.0000\n O O6 1.0 0.6073 0.38332800000000006 0.24359100000000003 1.0000\n O O7 1.0 0.059277 0.283341 0.423055 1.0000\n O O8 1.0 0.558407 0.7834610000000003 0.4226960000000001 1.0000\n O O9 1.0 0.12236100000000001 0.357708 0.72927 1.0000\n O O10 1.0 0.623305 0.85743 0.729405 1.0000\n O O11 1.0 0.043435999999999995 0.809232 0.937264 1.0000\n O O12 1.0 0.544342 0.308968 0.937444 1.0000\n O O13 1.0 0.948981 0.182671 0.076059 1.0000\n O O14 1.0 0.44805600000000007 0.6831450000000001 0.075445 1.0000\n O O15 1.0 0.7176980000000003 0.4839989999999999 0.590641 1.0000\n O O16 1.0 0.218666 0.9835530000000001 0.591229 1.0000\n O O17 1.0 0.9435390000000003 0.715656 0.582428 1.0000\n O O18 1.0 0.44325500000000007 0.215255 0.582557 1.0000\n O O19 1.0 0.22337100000000004 0.451443 0.083963 1.0000\n O O20 1.0 0.7230899999999999 0.950995 0.084293 1.0000\n O O21 1.0 0.272794 0.547458 0.409127 1.0000\n O O22 1.0 0.773661 0.047628999999999984 0.4097130000000001 1.0000\n O O23 1.0 0.8929540000000001 0.6190490000000003 0.256962 1.0000\n O O24 1.0 0.3938080000000001 0.119198 0.257492 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Mn10O24Be\n_chemical_formula_sum \"Li14 Mn10 O24 Be1\"\n_cell_length_a 6.4604732\n_cell_length_b 9.30408087\n_cell_length_c 7.7911714\n_cell_angle_alpha 71.89936080999999\n_cell_angle_beta 89.76486087999999\n_cell_angle_gamma 82.70632592999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.083817 0.083396 0.333739 1.0000\n Li Li2 1.0 0.582885 0.5831600000000001 0.332903 1.0000\n Li Li3 1.0 0.08324300000000001 0.583134 0.833775 1.0000\n Li Li4 1.0 0.5834640000000001 0.08359199999999993 0.8329370000000003 1.0000\n Li Li5 1.0 0.8333390000000003 0.33328699999999994 0.833334 1.0000\n Li Li6 1.0 0.3333510000000001 0.833306 0.833298 1.0000\n Li Li7 1.0 0.23939900000000006 0.252491 0.993642 1.0000\n Li Li8 1.0 0.7390910000000003 0.752264 0.993364 1.0000\n Li Li9 1.0 0.9276370000000003 0.9144770000000001 0.673249 1.0000\n Li Li10 1.0 0.427291 0.414217 0.6729190000000002 1.0000\n Li Li11 1.0 0.910812 0.42909700000000006 0.16455 1.0000\n Li Li12 1.0 0.41009300000000004 0.928755 0.164021 1.0000\n Li Li13 1.0 0.256552 0.737913 0.502633 1.0000\n Li Li14 1.0 0.7558570000000002 0.23758300000000002 0.502141 1.0000\n Mn Mn1 1.0 0.83324 0.8333010000000001 0.333403 1.0000\n Mn Mn2 1.0 0.3332990000000001 0.333288 0.333243 1.0000\n Mn Mn3 1.0 0.99915 1.5000000000028532e-05 0.99905 1.0000\n Mn Mn4 1.0 0.4995200000000001 0.5005510000000002 0.998087 1.0000\n Mn Mn5 1.0 0.667548 0.66664 0.6675590000000001 1.0000\n Mn Mn6 1.0 0.16710200000000006 0.16612100000000002 0.668636 1.0000\n Mn Mn7 1.0 0.167428 0.6692210000000004 0.163167 1.0000\n Mn Mn8 1.0 0.66847 0.168418 0.163314 1.0000\n Mn Mn9 1.0 0.9982290000000003 0.49822899999999987 0.503386 1.0000\n Mn Mn10 1.0 0.49928900000000015 0.997426 0.503526 1.0000\n O O1 1.0 0.770493 0.5523450000000002 0.910647 1.0000\n O O2 1.0 0.270325 0.052193000000000024 0.91118 1.0000\n O O3 1.0 0.8962719999999998 0.114355 0.756073 1.0000\n O O4 1.0 0.396385 0.614508 0.755556 1.0000\n O O5 1.0 0.10811000000000003 0.883195 0.244035 1.0000\n O O6 1.0 0.6073 0.38332800000000006 0.24359100000000003 1.0000\n O O7 1.0 0.059277 0.283341 0.423055 1.0000\n O O8 1.0 0.558407 0.7834610000000003 0.4226960000000001 1.0000\n O O9 1.0 0.12236100000000001 0.357708 0.72927 1.0000\n O O10 1.0 0.623305 0.85743 0.729405 1.0000\n O O11 1.0 0.043435999999999995 0.809232 0.937264 1.0000\n O O12 1.0 0.544342 0.308968 0.937444 1.0000\n O O13 1.0 0.948981 0.182671 0.076059 1.0000\n O O14 1.0 0.44805600000000007 0.6831450000000001 0.075445 1.0000\n O O15 1.0 0.7176980000000003 0.4839989999999999 0.590641 1.0000\n O O16 1.0 0.218666 0.9835530000000001 0.591229 1.0000\n O O17 1.0 0.9435390000000003 0.715656 0.582428 1.0000\n O O18 1.0 0.44325500000000007 0.215255 0.582557 1.0000\n O O19 1.0 0.22337100000000004 0.451443 0.083963 1.0000\n O O20 1.0 0.7230899999999999 0.950995 0.084293 1.0000\n O O21 1.0 0.272794 0.547458 0.409127 1.0000\n O O22 1.0 0.773661 0.047628999999999984 0.4097130000000001 1.0000\n O O23 1.0 0.8929540000000001 0.6190490000000003 0.256962 1.0000\n O O24 1.0 0.3938080000000001 0.119198 0.257492 1.0000\n Be Be1 1.0 0.52776542 0.9506924950000002 0.546273705 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9d32e4b-d755-4495-875d-c16a03ba5faa", "mp_id": "mp-554397", "action_prompt": "Insert a Rh atom in the line between atoms at indices 19 and 16, and the inserted atom must be 3.05 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si8O16\n_chemical_formula_sum \"Si8 O16\"\n_cell_length_a 4.719159\n_cell_length_b 7.122919\n_cell_length_c 9.774747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.22675999999999996 0.423927 0.602236 1.0000\n Si Si2 1.0 0.22675999999999996 0.076073 0.102236 1.0000\n Si Si3 1.0 0.22675999999999996 0.9239269999999997 0.397764 1.0000\n Si Si4 1.0 0.22675999999999996 0.576073 0.897764 1.0000\n Si Si5 1.0 0.77324 0.9239269999999997 0.897764 1.0000\n Si Si6 1.0 0.77324 0.076073 0.602236 1.0000\n Si Si7 1.0 0.77324 0.423927 0.102236 1.0000\n Si Si8 1.0 0.77324 0.576073 0.397764 1.0000\n O O1 1.0 0.0 0.4999999999999998 0.0 1.0000\n O O2 1.0 0.6634519999999999 0.4999999999999998 0.25 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O4 1.0 0.0 0.75 0.339459 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.24999999999999992 0.660541 1.0000\n O O7 1.0 0.0 0.24999999999999992 0.160541 1.0000\n O O8 1.0 0.6634519999999999 0.0 0.75 1.0000\n O O9 1.0 0.0 0.75 0.839459 1.0000\n O O10 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.336548 0.0 0.25 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n O O14 1.0 0.336548 0.4999999999999998 0.75 1.0000\n O O15 1.0 0.0 0.0 0.0 1.0000\n O O16 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si8O16Rh\n_chemical_formula_sum \"Si8 O16 Rh1\"\n_cell_length_a 4.719159\n_cell_length_b 7.122919\n_cell_length_c 9.774747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.22675999999999996 0.423927 0.602236 1.0000\n Si Si2 1.0 0.22675999999999996 0.076073 0.102236 1.0000\n Si Si3 1.0 0.22675999999999996 0.9239269999999997 0.397764 1.0000\n Si Si4 1.0 0.22675999999999996 0.576073 0.897764 1.0000\n Si Si5 1.0 0.77324 0.9239269999999997 0.897764 1.0000\n Si Si6 1.0 0.77324 0.076073 0.602236 1.0000\n Si Si7 1.0 0.77324 0.423927 0.102236 1.0000\n Si Si8 1.0 0.77324 0.576073 0.397764 1.0000\n O O1 1.0 0.0 0.4999999999999998 0.0 1.0000\n O O2 1.0 0.6634519999999999 0.4999999999999998 0.25 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O4 1.0 0.0 0.75 0.339459 1.0000\n O O5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.0 0.24999999999999992 0.660541 1.0000\n O O7 1.0 0.0 0.24999999999999992 0.160541 1.0000\n O O8 1.0 0.6634519999999999 0.0 0.75 1.0000\n O O9 1.0 0.0 0.75 0.839459 1.0000\n O O10 1.0 0.4999999999999999 0.4999999999999998 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.336548 0.0 0.25 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n O O14 1.0 0.336548 0.4999999999999998 0.75 1.0000\n O O15 1.0 0.0 0.0 0.0 1.0000\n O O16 1.0 0.0 0.4999999999999998 0.4999999999999999 1.0000\n Rh Rh1 1.0 0.20865976 0.285 0.47399441999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3463c335-e8c7-4fca-8a98-082eceb54c79", "mp_id": "mp-559558", "action_prompt": "Insert a Sn atom in the line between atoms at indices 45 and 19, and the inserted atom must be 4.98 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu12P32S24Cl12\n_chemical_formula_sum \"Cu12 P32 S24 Cl12\"\n_cell_length_a 6.354919\n_cell_length_b 11.60933\n_cell_length_c 26.560462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.690755 0.8571819999999999 0.25 1.0000\n Cu Cu2 1.0 0.271234 0.355084 0.502085 1.0000\n Cu Cu3 1.0 0.30924500000000005 0.142818 0.75 1.0000\n Cu Cu4 1.0 0.771234 0.144916 0.502085 1.0000\n Cu Cu5 1.0 0.22876600000000008 0.855084 0.4979149999999999 1.0000\n Cu Cu6 1.0 0.728766 0.644916 0.4979149999999999 1.0000\n Cu Cu7 1.0 0.271234 0.355084 0.9979149999999997 1.0000\n Cu Cu8 1.0 0.809245 0.357182 0.75 1.0000\n Cu Cu9 1.0 0.728766 0.644916 0.002085 1.0000\n Cu Cu10 1.0 0.771234 0.144916 0.9979149999999997 1.0000\n Cu Cu11 1.0 0.190755 0.642818 0.25 1.0000\n Cu Cu12 1.0 0.22876600000000008 0.855084 0.002085 1.0000\n P P1 1.0 0.140921 0.451237 0.570162 1.0000\n P P2 1.0 0.409843 0.052309 0.8207829999999999 1.0000\n P P3 1.0 0.337105 0.130138 0.394128 1.0000\n P P4 1.0 0.8371050000000003 0.369862 0.10587199999999997 1.0000\n P P5 1.0 0.639812 0.068189 0.43074099999999993 1.0000\n P P6 1.0 0.859079 0.548763 0.429838 1.0000\n P P7 1.0 0.860188 0.568189 0.569259 1.0000\n P P8 1.0 0.860188 0.568189 0.930741 1.0000\n P P9 1.0 0.640921 0.048763 0.570162 1.0000\n P P10 1.0 0.859079 0.548763 0.070162 1.0000\n P P11 1.0 0.139812 0.43181099999999994 0.43074099999999993 1.0000\n P P12 1.0 0.6628950000000001 0.869862 0.8941279999999998 1.0000\n P P13 1.0 0.337105 0.130138 0.10587199999999997 1.0000\n P P14 1.0 0.140921 0.451237 0.9298379999999998 1.0000\n P P15 1.0 0.35907900000000004 0.951237 0.070162 1.0000\n P P16 1.0 0.6628950000000001 0.869862 0.605872 1.0000\n P P17 1.0 0.090157 0.552309 0.320783 1.0000\n P P18 1.0 0.090157 0.552309 0.179217 1.0000\n P P19 1.0 0.909843 0.44769099999999995 0.8207829999999999 1.0000\n P P20 1.0 0.409843 0.052309 0.679217 1.0000\n P P21 1.0 0.360188 0.931811 0.930741 1.0000\n P P22 1.0 0.640921 0.048763 0.9298379999999998 1.0000\n P P23 1.0 0.162895 0.630138 0.605872 1.0000\n P P24 1.0 0.360188 0.931811 0.569259 1.0000\n P P25 1.0 0.909843 0.44769099999999995 0.679217 1.0000\n P P26 1.0 0.590157 0.947691 0.320783 1.0000\n P P27 1.0 0.162895 0.630138 0.8941279999999998 1.0000\n P P28 1.0 0.8371050000000003 0.369862 0.394128 1.0000\n P P29 1.0 0.639812 0.068189 0.069259 1.0000\n P P30 1.0 0.35907900000000004 0.951237 0.429838 1.0000\n P P31 1.0 0.590157 0.947691 0.179217 1.0000\n P P32 1.0 0.139812 0.43181099999999994 0.069259 1.0000\n S S1 1.0 0.6743120000000002 0.510138 0.629396 1.0000\n S S2 1.0 0.174312 0.989862 0.870604 1.0000\n S S3 1.0 0.6087680000000001 0.90523 0.6822389999999998 1.0000\n S S4 1.0 0.916548 0.65998 0.3695909999999999 1.0000\n S S5 1.0 0.6087680000000001 0.90523 0.817761 1.0000\n S S6 1.0 0.391232 0.09477 0.3177609999999999 1.0000\n S S7 1.0 0.325688 0.489862 0.129396 1.0000\n S S8 1.0 0.416548 0.84002 0.130409 1.0000\n S S9 1.0 0.10876800000000003 0.59477 0.817761 1.0000\n S S10 1.0 0.6743120000000002 0.510138 0.870604 1.0000\n S S11 1.0 0.583452 0.15998 0.869591 1.0000\n S S12 1.0 0.583452 0.15998 0.630409 1.0000\n S S13 1.0 0.174312 0.989862 0.629396 1.0000\n S S14 1.0 0.8256880000000002 0.010138 0.129396 1.0000\n S S15 1.0 0.416548 0.84002 0.3695909999999999 1.0000\n S S16 1.0 0.08345200000000001 0.34002 0.630409 1.0000\n S S17 1.0 0.8256880000000002 0.010138 0.3706039999999999 1.0000\n S S18 1.0 0.325688 0.489862 0.3706039999999999 1.0000\n S S19 1.0 0.10876800000000003 0.59477 0.6822389999999998 1.0000\n S S20 1.0 0.8912320000000002 0.4052299999999999 0.3177609999999999 1.0000\n S S21 1.0 0.391232 0.09477 0.18223899999999998 1.0000\n S S22 1.0 0.916548 0.65998 0.130409 1.0000\n S S23 1.0 0.8912320000000002 0.4052299999999999 0.18223899999999998 1.0000\n S S24 1.0 0.08345200000000001 0.34002 0.869591 1.0000\n Cl Cl1 1.0 0.631022 0.331569 0.9919279999999998 1.0000\n Cl Cl2 1.0 0.131022 0.168431 0.508072 1.0000\n Cl Cl3 1.0 0.448468 0.328795 0.75 1.0000\n Cl Cl4 1.0 0.368978 0.668431 0.008072 1.0000\n Cl Cl5 1.0 0.8689780000000004 0.831569 0.491928 1.0000\n Cl Cl6 1.0 0.051532 0.828795 0.25 1.0000\n Cl Cl7 1.0 0.8689780000000004 0.831569 0.008072 1.0000\n Cl Cl8 1.0 0.5515320000000001 0.671205 0.25 1.0000\n Cl Cl9 1.0 0.368978 0.668431 0.491928 1.0000\n Cl Cl10 1.0 0.131022 0.168431 0.9919279999999998 1.0000\n Cl Cl11 1.0 0.631022 0.331569 0.508072 1.0000\n Cl Cl12 1.0 0.948468 0.171205 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu12P32S24Cl12Sn\n_chemical_formula_sum \"Cu12 P32 S24 Cl12 Sn1\"\n_cell_length_a 6.354919\n_cell_length_b 11.60933\n_cell_length_c 26.560462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.690755 0.8571819999999999 0.25 1.0000\n Cu Cu2 1.0 0.271234 0.355084 0.502085 1.0000\n Cu Cu3 1.0 0.30924500000000005 0.142818 0.75 1.0000\n Cu Cu4 1.0 0.771234 0.144916 0.502085 1.0000\n Cu Cu5 1.0 0.22876600000000008 0.855084 0.4979149999999999 1.0000\n Cu Cu6 1.0 0.728766 0.644916 0.4979149999999999 1.0000\n Cu Cu7 1.0 0.271234 0.355084 0.9979149999999997 1.0000\n Cu Cu8 1.0 0.809245 0.357182 0.75 1.0000\n Cu Cu9 1.0 0.728766 0.644916 0.002085 1.0000\n Cu Cu10 1.0 0.771234 0.144916 0.9979149999999997 1.0000\n Cu Cu11 1.0 0.190755 0.642818 0.25 1.0000\n Cu Cu12 1.0 0.22876600000000008 0.855084 0.002085 1.0000\n P P1 1.0 0.140921 0.451237 0.570162 1.0000\n P P2 1.0 0.409843 0.052309 0.8207829999999999 1.0000\n P P3 1.0 0.337105 0.130138 0.394128 1.0000\n P P4 1.0 0.8371050000000003 0.369862 0.10587199999999997 1.0000\n P P5 1.0 0.639812 0.068189 0.43074099999999993 1.0000\n P P6 1.0 0.859079 0.548763 0.429838 1.0000\n P P7 1.0 0.860188 0.568189 0.569259 1.0000\n P P8 1.0 0.860188 0.568189 0.930741 1.0000\n P P9 1.0 0.640921 0.048763 0.570162 1.0000\n P P10 1.0 0.859079 0.548763 0.070162 1.0000\n P P11 1.0 0.139812 0.43181099999999994 0.43074099999999993 1.0000\n P P12 1.0 0.6628950000000001 0.869862 0.8941279999999998 1.0000\n P P13 1.0 0.337105 0.130138 0.10587199999999997 1.0000\n P P14 1.0 0.140921 0.451237 0.9298379999999998 1.0000\n P P15 1.0 0.35907900000000004 0.951237 0.070162 1.0000\n P P16 1.0 0.6628950000000001 0.869862 0.605872 1.0000\n P P17 1.0 0.090157 0.552309 0.320783 1.0000\n P P18 1.0 0.090157 0.552309 0.179217 1.0000\n P P19 1.0 0.909843 0.44769099999999995 0.8207829999999999 1.0000\n P P20 1.0 0.409843 0.052309 0.679217 1.0000\n P P21 1.0 0.360188 0.931811 0.930741 1.0000\n P P22 1.0 0.640921 0.048763 0.9298379999999998 1.0000\n P P23 1.0 0.162895 0.630138 0.605872 1.0000\n P P24 1.0 0.360188 0.931811 0.569259 1.0000\n P P25 1.0 0.909843 0.44769099999999995 0.679217 1.0000\n P P26 1.0 0.590157 0.947691 0.320783 1.0000\n P P27 1.0 0.162895 0.630138 0.8941279999999998 1.0000\n P P28 1.0 0.8371050000000003 0.369862 0.394128 1.0000\n P P29 1.0 0.639812 0.068189 0.069259 1.0000\n P P30 1.0 0.35907900000000004 0.951237 0.429838 1.0000\n P P31 1.0 0.590157 0.947691 0.179217 1.0000\n P P32 1.0 0.139812 0.43181099999999994 0.069259 1.0000\n S S1 1.0 0.6743120000000002 0.510138 0.629396 1.0000\n S S2 1.0 0.174312 0.989862 0.870604 1.0000\n S S3 1.0 0.6087680000000001 0.90523 0.6822389999999998 1.0000\n S S4 1.0 0.916548 0.65998 0.3695909999999999 1.0000\n S S5 1.0 0.6087680000000001 0.90523 0.817761 1.0000\n S S6 1.0 0.391232 0.09477 0.3177609999999999 1.0000\n S S7 1.0 0.325688 0.489862 0.129396 1.0000\n S S8 1.0 0.416548 0.84002 0.130409 1.0000\n S S9 1.0 0.10876800000000003 0.59477 0.817761 1.0000\n S S10 1.0 0.6743120000000002 0.510138 0.870604 1.0000\n S S11 1.0 0.583452 0.15998 0.869591 1.0000\n S S12 1.0 0.583452 0.15998 0.630409 1.0000\n S S13 1.0 0.174312 0.989862 0.629396 1.0000\n S S14 1.0 0.8256880000000002 0.010138 0.129396 1.0000\n S S15 1.0 0.416548 0.84002 0.3695909999999999 1.0000\n S S16 1.0 0.08345200000000001 0.34002 0.630409 1.0000\n S S17 1.0 0.8256880000000002 0.010138 0.3706039999999999 1.0000\n S S18 1.0 0.325688 0.489862 0.3706039999999999 1.0000\n S S19 1.0 0.10876800000000003 0.59477 0.6822389999999998 1.0000\n S S20 1.0 0.8912320000000002 0.4052299999999999 0.3177609999999999 1.0000\n S S21 1.0 0.391232 0.09477 0.18223899999999998 1.0000\n S S22 1.0 0.916548 0.65998 0.130409 1.0000\n S S23 1.0 0.8912320000000002 0.4052299999999999 0.18223899999999998 1.0000\n S S24 1.0 0.08345200000000001 0.34002 0.869591 1.0000\n Cl Cl1 1.0 0.631022 0.331569 0.9919279999999998 1.0000\n Cl Cl2 1.0 0.131022 0.168431 0.508072 1.0000\n Cl Cl3 1.0 0.448468 0.328795 0.75 1.0000\n Cl Cl4 1.0 0.368978 0.668431 0.008072 1.0000\n Cl Cl5 1.0 0.8689780000000004 0.831569 0.491928 1.0000\n Cl Cl6 1.0 0.051532 0.828795 0.25 1.0000\n Cl Cl7 1.0 0.8689780000000004 0.831569 0.008072 1.0000\n Cl Cl8 1.0 0.5515320000000001 0.671205 0.25 1.0000\n Cl Cl9 1.0 0.368978 0.668431 0.491928 1.0000\n Cl Cl10 1.0 0.131022 0.168431 0.9919279999999998 1.0000\n Cl Cl11 1.0 0.631022 0.331569 0.508072 1.0000\n Cl Cl12 1.0 0.948468 0.171205 0.75 1.0000\n Sn Sn1 1.0 0.6804884880000001 0.678667326 0.914985106 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71707e3d-a3c7-4117-921f-ed7a50dc84f6", "mp_id": "mp-685281", "action_prompt": "Insert a Eu atom in the line between atoms at indices 17 and 6, and the inserted atom must be 4.31 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural TiZnH12O6F6\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n", "output": "data_image0\n_chemical_formula_structural TiZnH12O6F6Eu\n_chemical_formula_sum \"Ti1 Zn1 H12 O6 F6 Eu1\"\n_cell_length_a 6.52220492\n_cell_length_b 6.52220492\n_cell_length_c 6.522205700000001\n_cell_angle_alpha 95.56394999\n_cell_angle_beta 95.56394999\n_cell_angle_gamma 95.56395338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.21197800000000006 0.044909 0.393643 1.0000\n H H2 1.0 0.8297140000000002 0.196339 0.6801 1.0000\n H H3 1.0 0.3199000000000001 0.170286 0.803661 1.0000\n H H4 1.0 0.393643 0.21197799999999992 0.044909 1.0000\n H H5 1.0 0.803661 0.31989999999999996 0.170286 1.0000\n H H6 1.0 0.044909000000000004 0.393643 0.211978 1.0000\n H H7 1.0 0.9550910000000001 0.606357 0.788022 1.0000\n H H8 1.0 0.1963390000000001 0.6800999999999998 0.8297140000000002 1.0000\n H H9 1.0 0.6063570000000001 0.7880219999999999 0.955091 1.0000\n H H10 1.0 0.6801000000000001 0.829714 0.196339 1.0000\n H H11 1.0 0.170286 0.8036609999999998 0.3199 1.0000\n H H12 1.0 0.7880220000000001 0.955091 0.606357 1.0000\n O O1 1.0 0.8756350000000002 0.060750000000000005 0.7032080000000002 1.0000\n O O2 1.0 0.29679200000000017 0.12436499999999998 0.9392500000000003 1.0000\n O O3 1.0 0.9392500000000001 0.296792 0.124365 1.0000\n O O4 1.0 0.06074999999999996 0.7032079999999997 0.875635 1.0000\n O O5 1.0 0.7032080000000003 0.8756349999999997 0.06075 1.0000\n O O6 1.0 0.124365 0.9392499999999997 0.296792 1.0000\n F F1 1.0 0.36564800000000003 0.24505799999999991 0.558848 1.0000\n F F2 1.0 0.558848 0.365648 0.24505800000000003 1.0000\n F F3 1.0 0.754942 0.44115199999999993 0.6343520000000001 1.0000\n F F4 1.0 0.24505800000000003 0.558848 0.3656480000000001 1.0000\n F F5 1.0 0.44115200000000004 0.634352 0.754942 1.0000\n F F6 1.0 0.634352 0.7549419999999999 0.441152 1.0000\n Eu Eu1 1.0 0.4908954689999999 0.4812726679999999 0.46723792900000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9b078afc-da47-4f3f-a472-cd5afccd11d7", "mp_id": "mp-1019732", "action_prompt": "Insert a Na atom in the line between atoms at indices 1 and 15, and the inserted atom must be 5.07 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Al8O16\n_chemical_formula_sum \"Eu4 Al8 O16\"\n_cell_length_a 8.78679975\n_cell_length_b 5.15898983\n_cell_length_c 8.41576037\n_cell_angle_alpha 86.64672714\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49995858 0.25306814 0.5104517100000003 1.0000\n Eu Eu2 1.0 0.9999585800000002 0.7469318600000001 0.48954828999999994 1.0000\n Eu Eu3 1.0 0.49287187000000005 0.19626650000000004 0.97177368 1.0000\n Eu Eu4 1.0 0.9928718699999999 0.8037335 0.02822632 1.0000\n Al Al1 1.0 0.3301373 0.7088586399999999 0.81041547 1.0000\n Al Al2 1.0 0.8301373 0.29114136 0.18958453 1.0000\n Al Al3 1.0 0.33727121 0.7259616 0.20113976 1.0000\n Al Al4 1.0 0.83727121 0.2740384 0.79886024 1.0000\n Al Al5 1.0 0.16785061 0.22002432 0.29130125 1.0000\n Al Al6 1.0 0.66785061 0.77997568 0.70869875 1.0000\n Al Al7 1.0 0.66956633 0.80259554 0.32080204 1.0000\n Al Al8 1.0 0.16956633 0.19740446 0.67919796 1.0000\n O O1 1.0 0.67021253 0.43888574 0.73342377 1.0000\n O O2 1.0 0.17021253 0.56111426 0.26657623 1.0000\n O O3 1.0 0.81609307 0.59290103 0.27106826 1.0000\n O O4 1.0 0.31609307 0.40709896999999995 0.72893174 1.0000\n O O5 1.0 0.98987316 0.3425173899999999 0.6701160400000004 1.0000\n O O6 1.0 0.48987316 0.65748261 0.32988396 1.0000\n O O7 1.0 0.4826915399999999 0.89902757 0.73477194 1.0000\n O O8 1.0 0.98269154 0.10097243 0.26522806 1.0000\n O O9 1.0 0.79369561 0.94030158 0.83055785 1.0000\n O O10 1.0 0.29369561 0.05969842 0.16944215 1.0000\n O O11 1.0 0.16455848 0.9006863899999998 0.7946600400000003 1.0000\n O O12 1.0 0.66455848 0.09931361 0.20533996 1.0000\n O O13 1.0 0.71793081 0.8888623499999999 0.51388028 1.0000\n O O14 1.0 0.21793081 0.11113765 0.48611972 1.0000\n O O15 1.0 0.38469189 0.63794556 0.00918771 1.0000\n O O16 1.0 0.88469189 0.36205444 0.99081229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Al8O16Na\n_chemical_formula_sum \"Eu4 Al8 O16 Na1\"\n_cell_length_a 8.78679975\n_cell_length_b 5.15898983\n_cell_length_c 8.41576037\n_cell_angle_alpha 86.64672714\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49995858 0.25306814 0.5104517100000003 1.0000\n Eu Eu2 1.0 0.9999585800000002 0.7469318600000001 0.48954828999999994 1.0000\n Eu Eu3 1.0 0.49287187000000005 0.19626650000000004 0.97177368 1.0000\n Eu Eu4 1.0 0.9928718699999999 0.8037335 0.02822632 1.0000\n Al Al1 1.0 0.3301373 0.7088586399999999 0.81041547 1.0000\n Al Al2 1.0 0.8301373 0.29114136 0.18958453 1.0000\n Al Al3 1.0 0.33727121 0.7259616 0.20113976 1.0000\n Al Al4 1.0 0.83727121 0.2740384 0.79886024 1.0000\n Al Al5 1.0 0.16785061 0.22002432 0.29130125 1.0000\n Al Al6 1.0 0.66785061 0.77997568 0.70869875 1.0000\n Al Al7 1.0 0.66956633 0.80259554 0.32080204 1.0000\n Al Al8 1.0 0.16956633 0.19740446 0.67919796 1.0000\n O O1 1.0 0.67021253 0.43888574 0.73342377 1.0000\n O O2 1.0 0.17021253 0.56111426 0.26657623 1.0000\n O O3 1.0 0.81609307 0.59290103 0.27106826 1.0000\n O O4 1.0 0.31609307 0.40709896999999995 0.72893174 1.0000\n O O5 1.0 0.98987316 0.3425173899999999 0.6701160400000004 1.0000\n O O6 1.0 0.48987316 0.65748261 0.32988396 1.0000\n O O7 1.0 0.4826915399999999 0.89902757 0.73477194 1.0000\n O O8 1.0 0.98269154 0.10097243 0.26522806 1.0000\n O O9 1.0 0.79369561 0.94030158 0.83055785 1.0000\n O O10 1.0 0.29369561 0.05969842 0.16944215 1.0000\n O O11 1.0 0.16455848 0.9006863899999998 0.7946600400000003 1.0000\n O O12 1.0 0.66455848 0.09931361 0.20533996 1.0000\n O O13 1.0 0.71793081 0.8888623499999999 0.51388028 1.0000\n O O14 1.0 0.21793081 0.11113765 0.48611972 1.0000\n O O15 1.0 0.38469189 0.63794556 0.00918771 1.0000\n O O16 1.0 0.88469189 0.36205444 0.99081229 1.0000\n Na Na1 1.0 0.46996280975 0.48356137024999996 0.67507046375 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9c1c06a-11f5-409d-a29a-3a3e187542fd", "mp_id": "mp-1173626", "action_prompt": "Insert a Mt atom in the line between atoms at indices 3 and 7, and the inserted atom must be 3.82 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4C2O10\n_chemical_formula_sum \"Nd4 C2 O10\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4C2O10Mt\n_chemical_formula_sum \"Nd4 C2 O10 Mt1\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n Mt Mt1 1.0 0.40899261725999997 0.59100738274 0.38037239656000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e63c332-93f2-4198-95a9-678a42128099", "mp_id": "mp-760977", "action_prompt": "Insert a Hf atom in the line between atoms at indices 7 and 2, and the inserted atom must be 1.61 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni6O2F10\n_chemical_formula_sum \"Ni6 O2 F10\"\n_cell_length_a 4.68898674\n_cell_length_b 4.68906755\n_cell_length_c 9.283474999999997\n_cell_angle_alpha 90.00154264\n_cell_angle_beta 89.99872225\n_cell_angle_gamma 89.21634516\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.007942999999999999 0.9920600000000002 0.663132 1.0000\n Ni Ni2 1.0 0.0009060000000000021 0.9990889999999999 0.333339 1.0000\n Ni Ni3 1.0 0.007867 0.992142 0.003564 1.0000\n Ni Ni4 1.0 0.48848100000000005 0.51152 0.16643300000000005 1.0000\n Ni Ni5 1.0 0.507149 0.492859 0.833314 1.0000\n Ni Ni6 1.0 0.488588 0.511405 0.50023 1.0000\n O O1 1.0 0.195366 0.804638 0.16548300000000002 1.0000\n O O2 1.0 0.195458 0.804558 0.5011940000000003 1.0000\n F F1 1.0 0.20243499999999998 0.797582 0.83337 1.0000\n F F2 1.0 0.304941 0.301488 5.700000000000002e-05 1.0000\n F F3 1.0 0.300543 0.305301 0.333314 1.0000\n F F4 1.0 0.305006 0.30136199999999996 0.666615 1.0000\n F F5 1.0 0.69853 0.695059 5.500000000000001e-05 1.0000\n F F6 1.0 0.694694 0.699442 0.333314 1.0000\n F F7 1.0 0.698663 0.694969 0.666613 1.0000\n F F8 1.0 0.812303 0.18768 0.83332 1.0000\n F F9 1.0 0.795531 0.204464 0.16695900000000002 1.0000\n F F10 1.0 0.795594 0.204381 0.499693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni6O2F10Hf\n_chemical_formula_sum \"Ni6 O2 F10 Hf1\"\n_cell_length_a 4.68898674\n_cell_length_b 4.68906755\n_cell_length_c 9.283474999999997\n_cell_angle_alpha 90.00154264\n_cell_angle_beta 89.99872225\n_cell_angle_gamma 89.21634516\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.007942999999999999 0.9920600000000002 0.663132 1.0000\n Ni Ni2 1.0 0.0009060000000000021 0.9990889999999999 0.333339 1.0000\n Ni Ni3 1.0 0.007867 0.992142 0.003564 1.0000\n Ni Ni4 1.0 0.48848100000000005 0.51152 0.16643300000000005 1.0000\n Ni Ni5 1.0 0.507149 0.492859 0.833314 1.0000\n Ni Ni6 1.0 0.488588 0.511405 0.50023 1.0000\n O O1 1.0 0.195366 0.804638 0.16548300000000002 1.0000\n O O2 1.0 0.195458 0.804558 0.5011940000000003 1.0000\n F F1 1.0 0.20243499999999998 0.797582 0.83337 1.0000\n F F2 1.0 0.304941 0.301488 5.700000000000002e-05 1.0000\n F F3 1.0 0.300543 0.305301 0.333314 1.0000\n F F4 1.0 0.305006 0.30136199999999996 0.666615 1.0000\n F F5 1.0 0.69853 0.695059 5.500000000000001e-05 1.0000\n F F6 1.0 0.694694 0.699442 0.333314 1.0000\n F F7 1.0 0.698663 0.694969 0.666613 1.0000\n F F8 1.0 0.812303 0.18768 0.83332 1.0000\n F F9 1.0 0.795531 0.204464 0.16695900000000002 1.0000\n F F10 1.0 0.795594 0.204381 0.499693 1.0000\n Hf Hf1 1.0 0.132239833 0.8677738079999999 0.3334926900000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dac62ff4-cc98-49bb-a83c-5ecc906a06ed", "mp_id": "mp-1229279", "action_prompt": "Insert a Bk atom in the line between atoms at indices 49 and 46, and the inserted atom must be 5.49 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Se4S16O31\n_chemical_formula_sum \"Ba4 Se4 S16 O31\"\n_cell_length_a 10.734121\n_cell_length_b 5.333838\n_cell_length_c 22.147670509999998\n_cell_angle_alpha 89.93004263\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.704168 0.5442029999999999 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.20678200000000005 0.953278 1.0000\n Ba Ba3 1.0 0.0 0.294077 0.45457 1.0000\n Ba Ba4 1.0 0.0 0.794409 0.045828 1.0000\n Se Se1 1.0 0.4999999999999999 0.054345 0.330465 1.0000\n Se Se2 1.0 0.4999999999999999 0.555332 0.168483 1.0000\n Se Se3 1.0 0.0 0.9458570000000002 0.6694379999999999 1.0000\n Se Se4 1.0 0.0 0.445202 0.83105 1.0000\n S S1 1.0 0.258242 0.809986 0.409303 1.0000\n S S2 1.0 0.74202 0.310008 0.09037599999999998 1.0000\n S S3 1.0 0.7568899999999998 0.19137600000000002 0.590775 1.0000\n S S4 1.0 0.24190800000000004 0.689862 0.9095469999999999 1.0000\n S S5 1.0 0.24311 0.19137600000000002 0.590775 1.0000\n S S6 1.0 0.758092 0.689862 0.9095469999999999 1.0000\n S S7 1.0 0.741758 0.809986 0.409303 1.0000\n S S8 1.0 0.25798 0.310008 0.09037599999999998 1.0000\n S S9 1.0 0.335965 0.8119760000000003 0.31819 1.0000\n S S10 1.0 0.663903 0.313113 0.181589 1.0000\n S S11 1.0 0.836212 0.18954900000000002 0.681311 1.0000\n S S12 1.0 0.163938 0.687776 0.8184689999999999 1.0000\n S S13 1.0 0.163788 0.18954900000000002 0.681311 1.0000\n S S14 1.0 0.836062 0.687776 0.8184689999999999 1.0000\n S S15 1.0 0.664035 0.8119760000000003 0.31819 1.0000\n S S16 1.0 0.336097 0.313113 0.181589 1.0000\n O O1 1.0 0.349964 0.678606 0.446382 1.0000\n O O2 1.0 0.650736 0.17822600000000002 0.053413999999999996 1.0000\n O O3 1.0 0.848209 0.318154 0.552683 1.0000\n O O4 1.0 0.150677 0.8215540000000001 0.9465619999999999 1.0000\n O O5 1.0 0.151791 0.318154 0.552683 1.0000\n O O6 1.0 0.8493229999999999 0.8215540000000001 0.9465619999999999 1.0000\n O O7 1.0 0.650036 0.678606 0.446382 1.0000\n O O8 1.0 0.349264 0.17822600000000002 0.053413999999999996 1.0000\n O O9 1.0 0.23787800000000003 0.072164 0.425408 1.0000\n O O10 1.0 0.762404 0.572471 0.074327 1.0000\n O O11 1.0 0.733241 0.9292100000000001 0.575359 1.0000\n O O12 1.0 0.262342 0.42749000000000004 0.9256969999999999 1.0000\n O O13 1.0 0.266759 0.9292100000000001 0.575359 1.0000\n O O14 1.0 0.737658 0.42749000000000004 0.9256969999999999 1.0000\n O O15 1.0 0.762122 0.072164 0.425408 1.0000\n O O16 1.0 0.237596 0.572471 0.074327 1.0000\n O O17 1.0 0.4999999999999999 0.205035 0.49459 1.0000\n O O18 1.0 0.4999999999999999 0.701421 0.009212 1.0000\n O O19 1.0 0.0 0.7963800000000002 0.507752 1.0000\n O O20 1.0 0.0 0.29665700000000006 0.9922809999999999 1.0000\n O O21 1.0 0.143593 0.668253 0.3978439999999999 1.0000\n O O22 1.0 0.857021 0.169231 0.102237 1.0000\n O O23 1.0 0.643244 0.336986 0.602531 1.0000\n O O24 1.0 0.356969 0.830811 0.897838 1.0000\n O O25 1.0 0.356756 0.336986 0.602531 1.0000\n O O26 1.0 0.643031 0.830811 0.897838 1.0000\n O O27 1.0 0.856407 0.668253 0.3978439999999999 1.0000\n O O28 1.0 0.142979 0.169231 0.102237 1.0000\n O O29 1.0 0.4999999999999999 0.350886 0.8268039999999999 1.0000\n O O30 1.0 0.0 0.14849 0.325443 1.0000\n O O31 1.0 0.0 0.6483550000000001 0.17462 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Se4S16O31Bk\n_chemical_formula_sum \"Ba4 Se4 S16 O31 Bk1\"\n_cell_length_a 10.734121\n_cell_length_b 5.333838\n_cell_length_c 22.147670509999998\n_cell_angle_alpha 89.93004263\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.704168 0.5442029999999999 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.20678200000000005 0.953278 1.0000\n Ba Ba3 1.0 0.0 0.294077 0.45457 1.0000\n Ba Ba4 1.0 0.0 0.794409 0.045828 1.0000\n Se Se1 1.0 0.4999999999999999 0.054345 0.330465 1.0000\n Se Se2 1.0 0.4999999999999999 0.555332 0.168483 1.0000\n Se Se3 1.0 0.0 0.9458570000000002 0.6694379999999999 1.0000\n Se Se4 1.0 0.0 0.445202 0.83105 1.0000\n S S1 1.0 0.258242 0.809986 0.409303 1.0000\n S S2 1.0 0.74202 0.310008 0.09037599999999998 1.0000\n S S3 1.0 0.7568899999999998 0.19137600000000002 0.590775 1.0000\n S S4 1.0 0.24190800000000004 0.689862 0.9095469999999999 1.0000\n S S5 1.0 0.24311 0.19137600000000002 0.590775 1.0000\n S S6 1.0 0.758092 0.689862 0.9095469999999999 1.0000\n S S7 1.0 0.741758 0.809986 0.409303 1.0000\n S S8 1.0 0.25798 0.310008 0.09037599999999998 1.0000\n S S9 1.0 0.335965 0.8119760000000003 0.31819 1.0000\n S S10 1.0 0.663903 0.313113 0.181589 1.0000\n S S11 1.0 0.836212 0.18954900000000002 0.681311 1.0000\n S S12 1.0 0.163938 0.687776 0.8184689999999999 1.0000\n S S13 1.0 0.163788 0.18954900000000002 0.681311 1.0000\n S S14 1.0 0.836062 0.687776 0.8184689999999999 1.0000\n S S15 1.0 0.664035 0.8119760000000003 0.31819 1.0000\n S S16 1.0 0.336097 0.313113 0.181589 1.0000\n O O1 1.0 0.349964 0.678606 0.446382 1.0000\n O O2 1.0 0.650736 0.17822600000000002 0.053413999999999996 1.0000\n O O3 1.0 0.848209 0.318154 0.552683 1.0000\n O O4 1.0 0.150677 0.8215540000000001 0.9465619999999999 1.0000\n O O5 1.0 0.151791 0.318154 0.552683 1.0000\n O O6 1.0 0.8493229999999999 0.8215540000000001 0.9465619999999999 1.0000\n O O7 1.0 0.650036 0.678606 0.446382 1.0000\n O O8 1.0 0.349264 0.17822600000000002 0.053413999999999996 1.0000\n O O9 1.0 0.23787800000000003 0.072164 0.425408 1.0000\n O O10 1.0 0.762404 0.572471 0.074327 1.0000\n O O11 1.0 0.733241 0.9292100000000001 0.575359 1.0000\n O O12 1.0 0.262342 0.42749000000000004 0.9256969999999999 1.0000\n O O13 1.0 0.266759 0.9292100000000001 0.575359 1.0000\n O O14 1.0 0.737658 0.42749000000000004 0.9256969999999999 1.0000\n O O15 1.0 0.762122 0.072164 0.425408 1.0000\n O O16 1.0 0.237596 0.572471 0.074327 1.0000\n O O17 1.0 0.4999999999999999 0.205035 0.49459 1.0000\n O O18 1.0 0.4999999999999999 0.701421 0.009212 1.0000\n O O19 1.0 0.0 0.7963800000000002 0.507752 1.0000\n O O20 1.0 0.0 0.29665700000000006 0.9922809999999999 1.0000\n O O21 1.0 0.143593 0.668253 0.3978439999999999 1.0000\n O O22 1.0 0.857021 0.169231 0.102237 1.0000\n O O23 1.0 0.643244 0.336986 0.602531 1.0000\n O O24 1.0 0.356969 0.830811 0.897838 1.0000\n O O25 1.0 0.356756 0.336986 0.602531 1.0000\n O O26 1.0 0.643031 0.830811 0.897838 1.0000\n O O27 1.0 0.856407 0.668253 0.3978439999999999 1.0000\n O O28 1.0 0.142979 0.169231 0.102237 1.0000\n O O29 1.0 0.4999999999999999 0.350886 0.8268039999999999 1.0000\n O O30 1.0 0.0 0.14849 0.325443 1.0000\n O O31 1.0 0.0 0.6483550000000001 0.17462 1.0000\n Bk Bk1 1.0 0.643196714 0.44661515 0.668089154 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f6f514da-efaf-4842-a330-9a6c24411d69", "mp_id": "mp-8825", "action_prompt": "Insert a Ca atom in the line between atoms at indices 63 and 30, and the inserted atom must be 2.04 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr24O44\n_chemical_formula_sum \"Pr24 O44\"\n_cell_length_a 6.916873\n_cell_length_b 12.26425233\n_cell_length_c 13.453490299999999\n_cell_angle_alpha 89.09660662\n_cell_angle_beta 78.27549531\n_cell_angle_gamma 89.56569399\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.4913939999999998 0.421511 0.251186 1.0000\n Pr Pr2 1.0 0.508606 0.578489 0.748814 1.0000\n Pr Pr3 1.0 0.7501039999999998 0.4050740000000001 0.50465 1.0000\n Pr Pr4 1.0 0.24989599999999984 0.594926 0.49535 1.0000\n Pr Pr5 1.0 0.24711999999999992 0.236935 0.505715 1.0000\n Pr Pr6 1.0 0.7528799999999999 0.7630650000000002 0.494285 1.0000\n Pr Pr7 1.0 0.26340299999999994 0.416215 0.002525 1.0000\n Pr Pr8 1.0 0.7365969999999996 0.5837850000000001 0.997475 1.0000\n Pr Pr9 1.0 0.24237299999999998 0.07973300000000001 0.99775 1.0000\n Pr Pr10 1.0 0.757627 0.9202670000000002 0.00225 1.0000\n Pr Pr11 1.0 0.008491999999999954 0.730955 0.749762 1.0000\n Pr Pr12 1.0 0.9915079999999996 0.26904500000000003 0.250238 1.0000\n Pr Pr13 1.0 0.25684899999999994 0.919001 0.477841 1.0000\n Pr Pr14 1.0 0.7431509999999999 0.080999 0.522159 1.0000\n Pr Pr15 1.0 0.5437019999999999 0.91146 0.755624 1.0000\n Pr Pr16 1.0 0.456298 0.08854000000000001 0.244376 1.0000\n Pr Pr17 1.0 0.7446889999999998 0.24731500000000006 0.020532 1.0000\n Pr Pr18 1.0 0.2553109999999999 0.7526850000000002 0.9794680000000001 1.0000\n Pr Pr19 1.0 0.4661469999999999 0.245337 0.748551 1.0000\n Pr Pr20 1.0 0.533853 0.754663 0.251449 1.0000\n Pr Pr21 1.0 0.016074000000000026 0.4263180000000001 0.738897 1.0000\n Pr Pr22 1.0 0.9839259999999997 0.573682 0.261103 1.0000\n Pr Pr23 1.0 0.005301000000000016 0.07732100000000001 0.753575 1.0000\n Pr Pr24 1.0 0.994699 0.9226790000000004 0.246425 1.0000\n O O1 1.0 0.07782799999999998 0.064781 0.57263 1.0000\n O O2 1.0 0.9221719999999998 0.935219 0.42737 1.0000\n O O3 1.0 0.47162699999999996 0.07757900000000001 0.42258 1.0000\n O O4 1.0 0.528373 0.9224210000000002 0.57742 1.0000\n O O5 1.0 0.06728599999999998 0.7687570000000002 0.567196 1.0000\n O O6 1.0 0.9327139999999997 0.231243 0.4328040000000001 1.0000\n O O7 1.0 0.706071 0.7447910000000002 0.678792 1.0000\n O O8 1.0 0.293929 0.2552090000000001 0.321208 1.0000\n O O9 1.0 0.8599949999999997 0.9049290000000001 0.807099 1.0000\n O O10 1.0 0.14000499999999996 0.09507100000000002 0.192901 1.0000\n O O11 1.0 0.31052299999999994 0.062133999999999995 0.8075030000000001 1.0000\n O O12 1.0 0.6894769999999997 0.937866 0.192497 1.0000\n O O13 1.0 0.5507629999999999 0.24488500000000007 0.565942 1.0000\n O O14 1.0 0.44923700000000005 0.7551150000000002 0.434058 1.0000\n O O15 1.0 0.695366 0.09307900000000002 0.7058390000000001 1.0000\n O O16 1.0 0.30463400000000007 0.906921 0.294161 1.0000\n O O17 1.0 0.570028 0.416021 0.064102 1.0000\n O O18 1.0 0.6767389999999996 0.24196400000000004 0.201361 1.0000\n O O19 1.0 0.455655 0.913612 0.9376310000000001 1.0000\n O O20 1.0 0.544345 0.08638800000000002 0.062369 1.0000\n O O21 1.0 0.07146399999999999 0.251652 0.062757 1.0000\n O O22 1.0 0.9285359999999995 0.748348 0.937243 1.0000\n O O23 1.0 0.9279139999999994 0.092119 0.935065 1.0000\n O O24 1.0 0.07208599999999998 0.9078810000000002 0.064935 1.0000\n O O25 1.0 0.8492669999999997 0.752811 0.299912 1.0000\n O O26 1.0 0.15073299999999992 0.24718900000000005 0.700088 1.0000\n O O27 1.0 0.5843029999999998 0.5792500000000002 0.555299 1.0000\n O O28 1.0 0.4156969999999999 0.42075 0.44470100000000007 1.0000\n O O29 1.0 0.692891 0.5851470000000001 0.182824 1.0000\n O O30 1.0 0.30710899999999997 0.414853 0.817176 1.0000\n O O31 1.0 0.05444199999999999 0.597553 0.069757 1.0000\n O O32 1.0 0.945558 0.402447 0.930243 1.0000\n O O33 1.0 0.920857 0.58869 0.449709 1.0000\n O O34 1.0 0.07914300000000002 0.41131 0.550291 1.0000\n O O35 1.0 0.7902139999999996 0.4215060000000001 0.3232880000000001 1.0000\n O O36 1.0 0.20978599999999994 0.578494 0.676712 1.0000\n O O37 1.0 0.307156 0.600386 0.303494 1.0000\n O O38 1.0 0.692844 0.39961400000000014 0.696506 1.0000\n O O39 1.0 0.18239899999999998 0.422034 0.188002 1.0000\n O O40 1.0 0.8176009999999997 0.5779660000000001 0.811998 1.0000\n O O41 1.0 0.531359 0.756192 0.070961 1.0000\n O O42 1.0 0.468641 0.243808 0.929039 1.0000\n O O43 1.0 0.429972 0.5839790000000001 0.9358980000000001 1.0000\n O O44 1.0 0.32326099999999997 0.7580360000000004 0.798639 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr24O44Ca\n_chemical_formula_sum \"Pr24 O44 Ca1\"\n_cell_length_a 6.916873\n_cell_length_b 12.26425233\n_cell_length_c 13.453490299999999\n_cell_angle_alpha 89.09660662\n_cell_angle_beta 78.27549531\n_cell_angle_gamma 89.56569399\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.4913939999999998 0.421511 0.251186 1.0000\n Pr Pr2 1.0 0.508606 0.578489 0.748814 1.0000\n Pr Pr3 1.0 0.7501039999999998 0.4050740000000001 0.50465 1.0000\n Pr Pr4 1.0 0.24989599999999984 0.594926 0.49535 1.0000\n Pr Pr5 1.0 0.24711999999999992 0.236935 0.505715 1.0000\n Pr Pr6 1.0 0.7528799999999999 0.7630650000000002 0.494285 1.0000\n Pr Pr7 1.0 0.26340299999999994 0.416215 0.002525 1.0000\n Pr Pr8 1.0 0.7365969999999996 0.5837850000000001 0.997475 1.0000\n Pr Pr9 1.0 0.24237299999999998 0.07973300000000001 0.99775 1.0000\n Pr Pr10 1.0 0.757627 0.9202670000000002 0.00225 1.0000\n Pr Pr11 1.0 0.008491999999999954 0.730955 0.749762 1.0000\n Pr Pr12 1.0 0.9915079999999996 0.26904500000000003 0.250238 1.0000\n Pr Pr13 1.0 0.25684899999999994 0.919001 0.477841 1.0000\n Pr Pr14 1.0 0.7431509999999999 0.080999 0.522159 1.0000\n Pr Pr15 1.0 0.5437019999999999 0.91146 0.755624 1.0000\n Pr Pr16 1.0 0.456298 0.08854000000000001 0.244376 1.0000\n Pr Pr17 1.0 0.7446889999999998 0.24731500000000006 0.020532 1.0000\n Pr Pr18 1.0 0.2553109999999999 0.7526850000000002 0.9794680000000001 1.0000\n Pr Pr19 1.0 0.4661469999999999 0.245337 0.748551 1.0000\n Pr Pr20 1.0 0.533853 0.754663 0.251449 1.0000\n Pr Pr21 1.0 0.016074000000000026 0.4263180000000001 0.738897 1.0000\n Pr Pr22 1.0 0.9839259999999997 0.573682 0.261103 1.0000\n Pr Pr23 1.0 0.005301000000000016 0.07732100000000001 0.753575 1.0000\n Pr Pr24 1.0 0.994699 0.9226790000000004 0.246425 1.0000\n O O1 1.0 0.07782799999999998 0.064781 0.57263 1.0000\n O O2 1.0 0.9221719999999998 0.935219 0.42737 1.0000\n O O3 1.0 0.47162699999999996 0.07757900000000001 0.42258 1.0000\n O O4 1.0 0.528373 0.9224210000000002 0.57742 1.0000\n O O5 1.0 0.06728599999999998 0.7687570000000002 0.567196 1.0000\n O O6 1.0 0.9327139999999997 0.231243 0.4328040000000001 1.0000\n O O7 1.0 0.706071 0.7447910000000002 0.678792 1.0000\n O O8 1.0 0.293929 0.2552090000000001 0.321208 1.0000\n O O9 1.0 0.8599949999999997 0.9049290000000001 0.807099 1.0000\n O O10 1.0 0.14000499999999996 0.09507100000000002 0.192901 1.0000\n O O11 1.0 0.31052299999999994 0.062133999999999995 0.8075030000000001 1.0000\n O O12 1.0 0.6894769999999997 0.937866 0.192497 1.0000\n O O13 1.0 0.5507629999999999 0.24488500000000007 0.565942 1.0000\n O O14 1.0 0.44923700000000005 0.7551150000000002 0.434058 1.0000\n O O15 1.0 0.695366 0.09307900000000002 0.7058390000000001 1.0000\n O O16 1.0 0.30463400000000007 0.906921 0.294161 1.0000\n O O17 1.0 0.570028 0.416021 0.064102 1.0000\n O O18 1.0 0.6767389999999996 0.24196400000000004 0.201361 1.0000\n O O19 1.0 0.455655 0.913612 0.9376310000000001 1.0000\n O O20 1.0 0.544345 0.08638800000000002 0.062369 1.0000\n O O21 1.0 0.07146399999999999 0.251652 0.062757 1.0000\n O O22 1.0 0.9285359999999995 0.748348 0.937243 1.0000\n O O23 1.0 0.9279139999999994 0.092119 0.935065 1.0000\n O O24 1.0 0.07208599999999998 0.9078810000000002 0.064935 1.0000\n O O25 1.0 0.8492669999999997 0.752811 0.299912 1.0000\n O O26 1.0 0.15073299999999992 0.24718900000000005 0.700088 1.0000\n O O27 1.0 0.5843029999999998 0.5792500000000002 0.555299 1.0000\n O O28 1.0 0.4156969999999999 0.42075 0.44470100000000007 1.0000\n O O29 1.0 0.692891 0.5851470000000001 0.182824 1.0000\n O O30 1.0 0.30710899999999997 0.414853 0.817176 1.0000\n O O31 1.0 0.05444199999999999 0.597553 0.069757 1.0000\n O O32 1.0 0.945558 0.402447 0.930243 1.0000\n O O33 1.0 0.920857 0.58869 0.449709 1.0000\n O O34 1.0 0.07914300000000002 0.41131 0.550291 1.0000\n O O35 1.0 0.7902139999999996 0.4215060000000001 0.3232880000000001 1.0000\n O O36 1.0 0.20978599999999994 0.578494 0.676712 1.0000\n O O37 1.0 0.307156 0.600386 0.303494 1.0000\n O O38 1.0 0.692844 0.39961400000000014 0.696506 1.0000\n O O39 1.0 0.18239899999999998 0.422034 0.188002 1.0000\n O O40 1.0 0.8176009999999997 0.5779660000000001 0.811998 1.0000\n O O41 1.0 0.531359 0.756192 0.070961 1.0000\n O O42 1.0 0.468641 0.243808 0.929039 1.0000\n O O43 1.0 0.429972 0.5839790000000001 0.9358980000000001 1.0000\n O O44 1.0 0.32326099999999997 0.7580360000000004 0.798639 1.0000\n Ca Ca1 1.0 0.7391954099999999 0.6952439750000002 0.7183541819999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b1bf55f-8a30-42e3-9050-70e2b503004c", "mp_id": "mp-1176400", "action_prompt": "Insert a P atom in the line between atoms at indices 21 and 40, and the inserted atom must be 2.36 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Li4Fe4P4C4O28\n_chemical_formula_sum \"Na8 Li4 Fe4 P4 C4 O28\"\n_cell_length_a 6.675617\n_cell_length_b 8.84358954\n_cell_length_c 10.33512443\n_cell_angle_alpha 91.98489603\n_cell_angle_beta 90.26083077\n_cell_angle_gamma 91.11467526\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.237085 0.9185230000000001 0.878805 1.0000\n Na Na2 1.0 0.24703899999999993 0.916311 0.380823 1.0000\n Na Na3 1.0 0.5017419999999999 0.740239 0.627109 1.0000\n Na Na4 1.0 0.0017480000000000024 0.736271 0.127289 1.0000\n Na Na5 1.0 0.49900599999999984 0.737708 0.126378 1.0000\n Na Na6 1.0 0.49977399999999994 0.259759 0.873101 1.0000\n Na Na7 1.0 0.505793 0.258966 0.375949 1.0000\n Na Na8 1.0 0.9964709999999998 0.259387 0.376554 1.0000\n Li Li1 1.0 0.031395 0.716084 0.613566 1.0000\n Li Li2 1.0 0.969503 0.280942 0.884787 1.0000\n Li Li3 1.0 0.778053 0.089916 0.629224 1.0000\n Li Li4 1.0 0.7557489999999998 0.099726 0.119795 1.0000\n Fe Fe1 1.0 0.748318 0.651178 0.8875249999999999 1.0000\n Fe Fe2 1.0 0.7560119999999997 0.646677 0.395263 1.0000\n Fe Fe3 1.0 0.2479649999999999 0.347165 0.614028 1.0000\n Fe Fe4 1.0 0.24273599999999984 0.348748 0.107288 1.0000\n P P1 1.0 0.23620200000000002 0.584562 0.851521 1.0000\n P P2 1.0 0.253621 0.584248 0.359151 1.0000\n P P3 1.0 0.758545 0.409431 0.650321 1.0000\n P P4 1.0 0.7463559999999998 0.409239 0.143167 1.0000\n C C1 1.0 0.759884 0.9580520000000001 0.8623070000000002 1.0000\n C C2 1.0 0.752507 0.9489410000000001 0.357817 1.0000\n C C3 1.0 0.24154899999999993 0.050098 0.635855 1.0000\n C C4 1.0 0.24764899999999998 0.057116 0.136608 1.0000\n O O1 1.0 0.225591 0.904011 0.641466 1.0000\n O O2 1.0 0.255634 0.912424 0.146637 1.0000\n O O3 1.0 0.7519309999999998 0.9208919999999999 0.98316 1.0000\n O O4 1.0 0.752207 0.920536 0.480562 1.0000\n O O5 1.0 0.7500639999999996 0.852222 0.77095 1.0000\n O O6 1.0 0.7599959999999999 0.836484 0.272323 1.0000\n O O7 1.0 0.06051299999999998 0.684947 0.89949 1.0000\n O O8 1.0 0.4332099999999998 0.673145 0.890121 1.0000\n O O9 1.0 0.071128 0.679286 0.40745799999999993 1.0000\n O O10 1.0 0.44381099999999996 0.681926 0.396712 1.0000\n O O11 1.0 0.22505 0.567188 0.700291 1.0000\n O O12 1.0 0.7727709999999997 0.567678 0.589255 1.0000\n O O13 1.0 0.24418499999999993 0.562327 0.208649 1.0000\n O O14 1.0 0.745562 0.563509 0.078235 1.0000\n O O15 1.0 0.22596099999999994 0.425269 0.909621 1.0000\n O O16 1.0 0.76824 0.43127199999999993 0.800996 1.0000\n O O17 1.0 0.25582299999999997 0.428922 0.421693 1.0000\n O O18 1.0 0.7569959999999999 0.434492 0.292943 1.0000\n O O19 1.0 0.5635479999999999 0.320349 0.610854 1.0000\n O O20 1.0 0.932096 0.304253 0.605771 1.0000\n O O21 1.0 0.556583 0.310914 0.10689500000000002 1.0000\n O O22 1.0 0.925265 0.309034 0.095858 1.0000\n O O23 1.0 0.251913 0.13577 0.740511 1.0000\n O O24 1.0 0.24036799999999997 0.146147 0.23981 1.0000\n O O25 1.0 0.24751399999999998 0.11555600000000002 0.52457 1.0000\n O O26 1.0 0.245921 0.117981 0.023768 1.0000\n O O27 1.0 0.7773579999999997 0.09850799999999997 0.8300279999999999 1.0000\n O O28 1.0 0.746058 0.085671 0.317141 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Li4Fe4P4C4O28P\n_chemical_formula_sum \"Na8 Li4 Fe4 P5 C4 O28\"\n_cell_length_a 6.675617\n_cell_length_b 8.84358954\n_cell_length_c 10.33512443\n_cell_angle_alpha 91.98489603\n_cell_angle_beta 90.26083077\n_cell_angle_gamma 91.11467526\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.237085 0.9185230000000001 0.878805 1.0000\n Na Na2 1.0 0.24703899999999993 0.916311 0.380823 1.0000\n Na Na3 1.0 0.5017419999999999 0.740239 0.627109 1.0000\n Na Na4 1.0 0.0017480000000000024 0.736271 0.127289 1.0000\n Na Na5 1.0 0.49900599999999984 0.737708 0.126378 1.0000\n Na Na6 1.0 0.49977399999999994 0.259759 0.873101 1.0000\n Na Na7 1.0 0.505793 0.258966 0.375949 1.0000\n Na Na8 1.0 0.9964709999999998 0.259387 0.376554 1.0000\n Li Li1 1.0 0.031395 0.716084 0.613566 1.0000\n Li Li2 1.0 0.969503 0.280942 0.884787 1.0000\n Li Li3 1.0 0.778053 0.089916 0.629224 1.0000\n Li Li4 1.0 0.7557489999999998 0.099726 0.119795 1.0000\n Fe Fe1 1.0 0.748318 0.651178 0.8875249999999999 1.0000\n Fe Fe2 1.0 0.7560119999999997 0.646677 0.395263 1.0000\n Fe Fe3 1.0 0.2479649999999999 0.347165 0.614028 1.0000\n Fe Fe4 1.0 0.24273599999999984 0.348748 0.107288 1.0000\n P P1 1.0 0.23620200000000002 0.584562 0.851521 1.0000\n P P2 1.0 0.253621 0.584248 0.359151 1.0000\n P P3 1.0 0.758545 0.409431 0.650321 1.0000\n P P4 1.0 0.7463559999999998 0.409239 0.143167 1.0000\n C C1 1.0 0.759884 0.9580520000000001 0.8623070000000002 1.0000\n C C2 1.0 0.752507 0.9489410000000001 0.357817 1.0000\n C C3 1.0 0.24154899999999993 0.050098 0.635855 1.0000\n C C4 1.0 0.24764899999999998 0.057116 0.136608 1.0000\n O O1 1.0 0.225591 0.904011 0.641466 1.0000\n O O2 1.0 0.255634 0.912424 0.146637 1.0000\n O O3 1.0 0.7519309999999998 0.9208919999999999 0.98316 1.0000\n O O4 1.0 0.752207 0.920536 0.480562 1.0000\n O O5 1.0 0.7500639999999996 0.852222 0.77095 1.0000\n O O6 1.0 0.7599959999999999 0.836484 0.272323 1.0000\n O O7 1.0 0.06051299999999998 0.684947 0.89949 1.0000\n O O8 1.0 0.4332099999999998 0.673145 0.890121 1.0000\n O O9 1.0 0.071128 0.679286 0.40745799999999993 1.0000\n O O10 1.0 0.44381099999999996 0.681926 0.396712 1.0000\n O O11 1.0 0.22505 0.567188 0.700291 1.0000\n O O12 1.0 0.7727709999999997 0.567678 0.589255 1.0000\n O O13 1.0 0.24418499999999993 0.562327 0.208649 1.0000\n O O14 1.0 0.745562 0.563509 0.078235 1.0000\n O O15 1.0 0.22596099999999994 0.425269 0.909621 1.0000\n O O16 1.0 0.76824 0.43127199999999993 0.800996 1.0000\n O O17 1.0 0.25582299999999997 0.428922 0.421693 1.0000\n O O18 1.0 0.7569959999999999 0.434492 0.292943 1.0000\n O O19 1.0 0.5635479999999999 0.320349 0.610854 1.0000\n O O20 1.0 0.932096 0.304253 0.605771 1.0000\n O O21 1.0 0.556583 0.310914 0.10689500000000002 1.0000\n O O22 1.0 0.925265 0.309034 0.095858 1.0000\n O O23 1.0 0.251913 0.13577 0.740511 1.0000\n O O24 1.0 0.24036799999999997 0.146147 0.23981 1.0000\n O O25 1.0 0.24751399999999998 0.11555600000000002 0.52457 1.0000\n O O26 1.0 0.245921 0.117981 0.023768 1.0000\n O O27 1.0 0.7773579999999997 0.09850799999999997 0.8300279999999999 1.0000\n O O28 1.0 0.746058 0.085671 0.317141 1.0000\n P P5 1.0 0.5458864560000001 0.7326130960000001 0.384389416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db76d955-6117-428a-aba0-6220d8507d89", "mp_id": "mp-1246580", "action_prompt": "Insert a He atom in the line between atoms at indices 1 and 14, and the inserted atom must be 2.54 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Mo4N8\n_chemical_formula_sum \"Ca6 Mo4 N8\"\n_cell_length_a 7.04236519\n_cell_length_b 8.55334875\n_cell_length_c 5.502879380000001\n_cell_angle_alpha 90.00000168999999\n_cell_angle_beta 90.58006323\n_cell_angle_gamma 127.39295567999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2264119999999997 0.9794629999999996 0.029667999999999993 1.0000\n Ca Ca2 1.0 0.773588 0.753051 0.470332 1.0000\n Ca Ca3 1.0 0.773588 0.020536999999999993 0.970332 1.0000\n Ca Ca4 1.0 0.22641199999999992 0.24694899999999992 0.529668 1.0000\n Ca Ca5 1.0 0.9999999999999998 0.6032569999999999 0.7499999999999999 1.0000\n Ca Ca6 1.0 0.9999999999999998 0.39674299999999985 0.24999999999999994 1.0000\n Mo Mo1 1.0 0.5930350000000001 0.174946 0.5879409999999999 1.0000\n Mo Mo2 1.0 0.406965 0.581911 0.9120589999999998 1.0000\n Mo Mo3 1.0 0.406965 0.825054 0.41205899999999995 1.0000\n Mo Mo4 1.0 0.5930350000000001 0.4180889999999999 0.08794099999999999 1.0000\n N N1 1.0 0.23562099999999989 0.9465829999999997 0.521418 1.0000\n N N2 1.0 0.7643789999999997 0.7109619999999996 0.9785819999999998 1.0000\n N N3 1.0 0.764379 0.05341699999999999 0.478582 1.0000\n N N4 1.0 0.235621 0.289038 0.021417999999999993 1.0000\n N N5 1.0 0.6936059999999998 0.26494999999999996 0.926433 1.0000\n N N6 1.0 0.3063939999999999 0.5713439999999999 0.5735669999999999 1.0000\n N N7 1.0 0.3063939999999999 0.7350499999999999 0.073567 1.0000\n N N8 1.0 0.693606 0.428656 0.42643299999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Mo4N8He\n_chemical_formula_sum \"Ca6 Mo4 N8 He1\"\n_cell_length_a 7.04236519\n_cell_length_b 8.55334875\n_cell_length_c 5.502879380000001\n_cell_angle_alpha 90.00000168999999\n_cell_angle_beta 90.58006323\n_cell_angle_gamma 127.39295567999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.2264119999999997 0.9794629999999996 0.029667999999999993 1.0000\n Ca Ca2 1.0 0.773588 0.753051 0.470332 1.0000\n Ca Ca3 1.0 0.773588 0.020536999999999993 0.970332 1.0000\n Ca Ca4 1.0 0.22641199999999992 0.24694899999999992 0.529668 1.0000\n Ca Ca5 1.0 0.9999999999999998 0.6032569999999999 0.7499999999999999 1.0000\n Ca Ca6 1.0 0.9999999999999998 0.39674299999999985 0.24999999999999994 1.0000\n Mo Mo1 1.0 0.5930350000000001 0.174946 0.5879409999999999 1.0000\n Mo Mo2 1.0 0.406965 0.581911 0.9120589999999998 1.0000\n Mo Mo3 1.0 0.406965 0.825054 0.41205899999999995 1.0000\n Mo Mo4 1.0 0.5930350000000001 0.4180889999999999 0.08794099999999999 1.0000\n N N1 1.0 0.23562099999999989 0.9465829999999997 0.521418 1.0000\n N N2 1.0 0.7643789999999997 0.7109619999999996 0.9785819999999998 1.0000\n N N3 1.0 0.764379 0.05341699999999999 0.478582 1.0000\n N N4 1.0 0.235621 0.289038 0.021417999999999993 1.0000\n N N5 1.0 0.6936059999999998 0.26494999999999996 0.926433 1.0000\n N N6 1.0 0.3063939999999999 0.5713439999999999 0.5735669999999999 1.0000\n N N7 1.0 0.3063939999999999 0.7350499999999999 0.073567 1.0000\n N N8 1.0 0.693606 0.428656 0.42643299999999995 1.0000\n He He1 1.0 0.7295179179999999 0.4841073489999999 0.7216436509999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d37535ef-ac73-468f-be2a-da17eed0018a", "mp_id": "mp-1220408", "action_prompt": "Insert a B atom in the line between atoms at indices 2 and 6, and the inserted atom must be 2.82 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Al4Zn4\n_chemical_formula_sum \"Nb4 Al4 Zn4\"\n_cell_length_a 5.02221354\n_cell_length_b 5.02226131\n_cell_length_c 8.31295142\n_cell_angle_alpha 90.00046036\n_cell_angle_beta 90.00048932\n_cell_angle_gamma 60.6792737\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.3349606299999999 0.33495578 0.56466328 1.0000\n Nb Nb2 1.0 0.6635014 0.66350215 0.44095643 1.0000\n Nb Nb3 1.0 0.66350148 0.66350433 0.05906921 1.0000\n Nb Nb4 1.0 0.33495674 0.33495226 0.9353406 1.0000\n Al Al1 1.0 0.9971956000000001 0.9971941699999999 0.49210480000000006 1.0000\n Al Al2 1.0 0.99719479 0.9971938299999998 0.00790396 1.0000\n Al Al3 1.0 0.8327138799999999 0.34578144 0.75000193 1.0000\n Al Al4 1.0 0.3457615800000002 0.8326963599999997 0.75000192 1.0000\n Zn Zn1 1.0 0.83329271 0.83328612 0.75003905 1.0000\n Zn Zn2 1.0 0.1723386 0.65248427 0.24997305000000003 1.0000\n Zn Zn3 1.0 0.65248046 0.17234083 0.24997221 1.0000\n Zn Zn4 1.0 0.17210414 0.17210747 0.24997255999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Al4Zn4B\n_chemical_formula_sum \"Nb4 Al4 Zn4 B1\"\n_cell_length_a 5.02221354\n_cell_length_b 5.02226131\n_cell_length_c 8.31295142\n_cell_angle_alpha 90.00046036\n_cell_angle_beta 90.00048932\n_cell_angle_gamma 60.6792737\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.3349606299999999 0.33495578 0.56466328 1.0000\n Nb Nb2 1.0 0.6635014 0.66350215 0.44095643 1.0000\n Nb Nb3 1.0 0.66350148 0.66350433 0.05906921 1.0000\n Nb Nb4 1.0 0.33495674 0.33495226 0.9353406 1.0000\n Al Al1 1.0 0.9971956000000001 0.9971941699999999 0.49210480000000006 1.0000\n Al Al2 1.0 0.99719479 0.9971938299999998 0.00790396 1.0000\n Al Al3 1.0 0.8327138799999999 0.34578144 0.75000193 1.0000\n Al Al4 1.0 0.3457615800000002 0.8326963599999997 0.75000192 1.0000\n Zn Zn1 1.0 0.83329271 0.83328612 0.75003905 1.0000\n Zn Zn2 1.0 0.1723386 0.65248427 0.24997305000000003 1.0000\n Zn Zn3 1.0 0.65248046 0.17234083 0.24997221 1.0000\n Zn Zn4 1.0 0.17210414 0.17210747 0.24997255999999998 1.0000\n B B1 1.0 0.7442157948 0.5119505114699999 0.38864411744 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5eccff68-baf5-476e-b128-d5a788bcc415", "mp_id": "mp-557123", "action_prompt": "Insert a Pb atom in the line between atoms at indices 14 and 4, and the inserted atom must be 5.10 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32\n_chemical_formula_sum \"Na8 Cu4 Si12 O32\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cu4Si12O32Pb\n_chemical_formula_sum \"Na8 Cu4 Si12 O32 Pb1\"\n_cell_length_a 10.410557\n_cell_length_b 8.012812\n_cell_length_c 9.73027488\n_cell_angle_alpha 74.34396582\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.48924 0.294356 0.12901399999999996 1.0000\n Na Na2 1.0 0.01076 0.294356 0.629014 1.0000\n Na Na3 1.0 0.51076 0.7056440000000002 0.8709859999999999 1.0000\n Na Na4 1.0 0.026048 0.303424 0.959408 1.0000\n Na Na5 1.0 0.9892400000000001 0.7056440000000004 0.3709859999999999 1.0000\n Na Na6 1.0 0.473952 0.303424 0.459408 1.0000\n Na Na7 1.0 0.526048 0.696576 0.540592 1.0000\n Na Na8 1.0 0.973952 0.696576 0.040592 1.0000\n Cu Cu1 1.0 0.728175 0.513747 0.31254 1.0000\n Cu Cu2 1.0 0.7718250000000001 0.513747 0.8125399999999998 1.0000\n Cu Cu3 1.0 0.228175 0.48625299999999994 0.18746 1.0000\n Cu Cu4 1.0 0.271825 0.48625300000000005 0.68746 1.0000\n Si Si1 1.0 0.7833100000000001 0.883508 0.609013 1.0000\n Si Si2 1.0 0.21669000000000002 0.116492 0.390987 1.0000\n Si Si3 1.0 0.228752 0.8816550000000003 0.192609 1.0000\n Si Si4 1.0 0.477185 0.695404 0.19161099999999995 1.0000\n Si Si5 1.0 0.522815 0.304596 0.8083889999999999 1.0000\n Si Si6 1.0 0.771248 0.11834500000000003 0.807391 1.0000\n Si Si7 1.0 0.7166900000000002 0.883508 0.10901299999999998 1.0000\n Si Si8 1.0 0.28331 0.11649200000000003 0.890987 1.0000\n Si Si9 1.0 0.728752 0.11834500000000003 0.30739099999999997 1.0000\n Si Si10 1.0 0.022815 0.695404 0.691611 1.0000\n Si Si11 1.0 0.27124800000000004 0.8816550000000005 0.6926089999999998 1.0000\n Si Si12 1.0 0.977185 0.30459600000000003 0.30838899999999997 1.0000\n O O1 1.0 0.444247 0.39746300000000007 0.6631229999999998 1.0000\n O O2 1.0 0.396705 0.5712730000000001 0.11588899999999999 1.0000\n O O3 1.0 0.103295 0.5712730000000001 0.6158889999999998 1.0000\n O O4 1.0 0.4175360000000001 0.2018280000000001 0.9321469999999998 1.0000\n O O5 1.0 0.793731 0.9651050000000001 0.9579729999999999 1.0000\n O O6 1.0 0.6909390000000001 0.738987 0.709887 1.0000\n O O7 1.0 0.827998 0.04130800000000001 0.678455 1.0000\n O O8 1.0 0.882275 0.154768 0.273509 1.0000\n O O9 1.0 0.672002 0.041308 0.178455 1.0000\n O O10 1.0 0.382275 0.845232 0.22649099999999997 1.0000\n O O11 1.0 0.11772500000000001 0.845232 0.726491 1.0000\n O O12 1.0 0.9175360000000001 0.798172 0.5678529999999999 1.0000\n O O13 1.0 0.309061 0.261013 0.290113 1.0000\n O O14 1.0 0.555753 0.602537 0.336877 1.0000\n O O15 1.0 0.206269 0.034895 0.042026999999999995 1.0000\n O O16 1.0 0.706269 0.965105 0.457973 1.0000\n O O17 1.0 0.147931 0.710605 0.18991999999999995 1.0000\n O O18 1.0 0.3520690000000001 0.7106049999999999 0.68992 1.0000\n O O19 1.0 0.172002 0.958692 0.321545 1.0000\n O O20 1.0 0.582464 0.798172 0.067853 1.0000\n O O21 1.0 0.617725 0.1547680000000001 0.7735089999999998 1.0000\n O O22 1.0 0.896705 0.42872699999999997 0.384111 1.0000\n O O23 1.0 0.852069 0.28939500000000007 0.8100799999999999 1.0000\n O O24 1.0 0.190939 0.26101300000000005 0.790113 1.0000\n O O25 1.0 0.647931 0.289395 0.31007999999999997 1.0000\n O O26 1.0 0.055753000000000004 0.397463 0.163123 1.0000\n O O27 1.0 0.809061 0.738987 0.20988699999999996 1.0000\n O O28 1.0 0.9442470000000001 0.602537 0.836877 1.0000\n O O29 1.0 0.32799800000000007 0.958692 0.8215449999999996 1.0000\n O O30 1.0 0.293731 0.03489499999999999 0.542027 1.0000\n O O31 1.0 0.082464 0.201828 0.43214699999999995 1.0000\n O O32 1.0 0.603295 0.42872699999999997 0.884111 1.0000\n Pb Pb1 1.0 0.7048174880000001 0.7714721140000004 0.30427300199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b8a3d32-a901-4541-a4b5-24609a4d7d30", "mp_id": "mp-726261", "action_prompt": "Insert a Ge atom in the line between atoms at indices 9 and 13, and the inserted atom must be 2.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2C6N4O10\n_chemical_formula_sum \"Cu2 C6 N4 O10\"\n_cell_length_a 6.950721\n_cell_length_b 7.11348608\n_cell_length_c 8.65397866\n_cell_angle_alpha 105.43300671\n_cell_angle_beta 90.64948244\n_cell_angle_gamma 112.19062950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.8888600000000001 0.818936 0.839966 1.0000\n Cu Cu2 1.0 0.11114 0.181064 0.160034 1.0000\n C C1 1.0 0.21675000000000005 0.19116399999999992 0.8401179999999997 1.0000\n C C2 1.0 0.78325 0.808836 0.1598819999999999 1.0000\n C C3 1.0 0.7892830000000001 0.16961100000000007 0.9952189999999999 1.0000\n C C4 1.0 0.21071700000000007 0.830389 0.004781 1.0000\n C C5 1.0 0.7170759999999999 0.4170189999999998 0.5834029999999999 1.0000\n C C6 1.0 0.282924 0.582981 0.41659699999999983 1.0000\n N N1 1.0 0.820127 0.286719 0.565809 1.0000\n N N2 1.0 0.17987299999999998 0.7132809999999999 0.434191 1.0000\n N N3 1.0 0.6380520000000001 0.23794099999999993 0.4587439999999998 1.0000\n N N4 1.0 0.361948 0.762059 0.541256 1.0000\n O O1 1.0 0.13484 0.053948 0.719747 1.0000\n O O2 1.0 0.86516 0.946052 0.2802529999999998 1.0000\n O O3 1.0 0.6866429999999999 0.03810199999999988 0.8758849999999997 1.0000\n O O4 1.0 0.31335700000000005 0.961898 0.124115 1.0000\n O O5 1.0 0.694472 0.665829 0.043844 1.0000\n O O6 1.0 0.305528 0.334171 0.956156 1.0000\n O O7 1.0 0.14049499999999995 0.6782649999999999 0.8899279999999997 1.0000\n O O8 1.0 0.859505 0.321735 0.11007199999999996 1.0000\n O O9 1.0 0.6993829999999999 0.5823969999999999 0.6586499999999997 1.0000\n O O10 1.0 0.300617 0.41760299999999995 0.3413499999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2C6N4O10Ge\n_chemical_formula_sum \"Cu2 C6 N4 O10 Ge1\"\n_cell_length_a 6.950721\n_cell_length_b 7.11348608\n_cell_length_c 8.65397866\n_cell_angle_alpha 105.43300671\n_cell_angle_beta 90.64948244\n_cell_angle_gamma 112.19062950999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.8888600000000001 0.818936 0.839966 1.0000\n Cu Cu2 1.0 0.11114 0.181064 0.160034 1.0000\n C C1 1.0 0.21675000000000005 0.19116399999999992 0.8401179999999997 1.0000\n C C2 1.0 0.78325 0.808836 0.1598819999999999 1.0000\n C C3 1.0 0.7892830000000001 0.16961100000000007 0.9952189999999999 1.0000\n C C4 1.0 0.21071700000000007 0.830389 0.004781 1.0000\n C C5 1.0 0.7170759999999999 0.4170189999999998 0.5834029999999999 1.0000\n C C6 1.0 0.282924 0.582981 0.41659699999999983 1.0000\n N N1 1.0 0.820127 0.286719 0.565809 1.0000\n N N2 1.0 0.17987299999999998 0.7132809999999999 0.434191 1.0000\n N N3 1.0 0.6380520000000001 0.23794099999999993 0.4587439999999998 1.0000\n N N4 1.0 0.361948 0.762059 0.541256 1.0000\n O O1 1.0 0.13484 0.053948 0.719747 1.0000\n O O2 1.0 0.86516 0.946052 0.2802529999999998 1.0000\n O O3 1.0 0.6866429999999999 0.03810199999999988 0.8758849999999997 1.0000\n O O4 1.0 0.31335700000000005 0.961898 0.124115 1.0000\n O O5 1.0 0.694472 0.665829 0.043844 1.0000\n O O6 1.0 0.305528 0.334171 0.956156 1.0000\n O O7 1.0 0.14049499999999995 0.6782649999999999 0.8899279999999997 1.0000\n O O8 1.0 0.859505 0.321735 0.11007199999999996 1.0000\n O O9 1.0 0.6993829999999999 0.5823969999999999 0.6586499999999997 1.0000\n O O10 1.0 0.300617 0.41760299999999995 0.3413499999999998 1.0000\n Ge Ge1 1.0 0.557466137 0.841537821 0.3493711619999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e1ec1873-2ef2-49f0-8d93-48398e517ae1", "mp_id": "mp-849779", "action_prompt": "Insert a Rn atom in the line between atoms at indices 13 and 66, and the inserted atom must be 4.43 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Si24Bi4O56\n_chemical_formula_sum \"Li4 Si24 Bi4 O56\"\n_cell_length_a 13.1493043\n_cell_length_b 13.1493043\n_cell_length_c 13.1493043\n_cell_angle_alpha 146.13628062999996\n_cell_angle_beta 107.23526540999998\n_cell_angle_gamma 82.72329857\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.25 0.0 1.0000\n Li Li2 1.0 0.7500000000000001 0.75 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 5.910245131657723e-17 0.4999999999999999 0.49999999999999994 1.0000\n Si Si1 1.0 0.367581 0.67571 0.04329099999999999 1.0000\n Si Si2 1.0 0.13241899999999998 0.17570999999999998 0.308129 1.0000\n Si Si3 1.0 0.833754 0.23910099999999998 0.072855 1.0000\n Si Si4 1.0 0.925169 0.110298 0.332411 1.0000\n Si Si5 1.0 0.574831 0.9072419999999998 0.185129 1.0000\n Si Si6 1.0 0.277887 0.610298 0.185129 1.0000\n Si Si7 1.0 0.222113 0.407242 0.332411 1.0000\n Si Si8 1.0 0.333754 0.2608989999999999 0.5946529999999999 1.0000\n Si Si9 1.0 0.7698470000000001 0.0022789999999999733 0.475961 1.0000\n Si Si10 1.0 0.026318000000000005 0.502279 0.232432 1.0000\n Si Si11 1.0 0.473682 0.706114 0.475961 1.0000\n Si Si12 1.0 0.7301529999999999 0.206114 0.232432 1.0000\n Si Si13 1.0 0.526318 0.293886 0.524039 1.0000\n Si Si14 1.0 0.23015299999999997 0.997721 0.524039 1.0000\n Si Si15 1.0 0.9736819999999998 0.49772099999999975 0.767568 1.0000\n Si Si16 1.0 0.269847 0.7938859999999999 0.767568 1.0000\n Si Si17 1.0 0.6662459999999999 0.739101 0.405347 1.0000\n Si Si18 1.0 0.425169 0.09275799999999984 0.814871 1.0000\n Si Si19 1.0 0.7778869999999999 0.592758 0.667589 1.0000\n Si Si20 1.0 0.074831 0.889702 0.667589 1.0000\n Si Si21 1.0 0.722113 0.389702 0.814871 1.0000\n Si Si22 1.0 0.16624600000000003 0.7608989999999999 0.927145 1.0000\n Si Si23 1.0 0.8675809999999999 0.82429 0.691871 1.0000\n Si Si24 1.0 0.632419 0.32429000000000013 0.9567089999999999 1.0000\n Bi Bi1 1.0 0.9655049999999998 0.75 0.21550499999999995 1.0000\n Bi Bi2 1.0 0.465505 0.2499999999999999 0.21550499999999995 1.0000\n Bi Bi3 1.0 0.5344949999999998 0.75 0.784495 1.0000\n Bi Bi4 1.0 0.03449500000000001 0.2500000000000001 0.784495 1.0000\n O O1 1.0 0.486954 0.8145920000000001 0.17313 1.0000\n O O2 1.0 0.358538 0.686176 0.17313 1.0000\n O O3 1.0 0.27052800000000005 0.7548399999999998 0.025367999999999995 1.0000\n O O4 1.0 0.4184090000000001 0.22741399999999995 0.018968 1.0000\n O O5 1.0 0.7915539999999999 0.600559 0.018968 1.0000\n O O6 1.0 0.13632100000000005 0.964133 0.100454 1.0000\n O O7 1.0 0.918409 0.8994409999999998 0.19099499999999994 1.0000\n O O8 1.0 0.2915539999999999 0.27258599999999994 0.19099499999999994 1.0000\n O O9 1.0 0.4397689999999999 0.22039200000000006 0.532119 1.0000\n O O10 1.0 0.311727 0.092351 0.532119 1.0000\n O O11 1.0 0.11443100000000002 0.05529200000000002 0.539518 1.0000\n O O12 1.0 0.4842250000000001 0.425086 0.539518 1.0000\n O O13 1.0 0.013045999999999999 0.186176 0.327638 1.0000\n O O14 1.0 0.141462 0.314592 0.327638 1.0000\n O O15 1.0 0.229472 0.25484 0.484312 1.0000\n O O16 1.0 0.9842249999999998 0.4447079999999999 0.05913899999999998 1.0000\n O O17 1.0 0.614431 0.07491399999999998 0.05913899999999998 1.0000\n O O18 1.0 0.8033 0.11437899999999997 0.257012 1.0000\n O O19 1.0 0.6967000000000001 0.9537119999999999 0.311079 1.0000\n O O20 1.0 0.357367 0.614379 0.311079 1.0000\n O O21 1.0 0.142633 0.453712 0.257012 1.0000\n O O22 1.0 0.8117269999999999 0.279608 0.219377 1.0000\n O O23 1.0 0.939769 0.407649 0.219377 1.0000\n O O24 1.0 0.540861 0.10477799999999995 0.309138 1.0000\n O O25 1.0 0.20435999999999999 0.768277 0.309138 1.0000\n O O26 1.0 0.959139 0.268277 0.563917 1.0000\n O O27 1.0 0.29564 0.604778 0.563917 1.0000\n O O28 1.0 0.36367899999999986 0.464133 0.8278119999999999 1.0000\n O O29 1.0 0.636321 0.535867 0.172188 1.0000\n O O30 1.0 0.70436 0.395222 0.436083 1.0000\n O O31 1.0 0.459139 0.8952219999999996 0.690862 1.0000\n O O32 1.0 0.79564 0.23172299999999998 0.690862 1.0000\n O O33 1.0 0.040861 0.731723 0.436083 1.0000\n O O34 1.0 0.18827299999999994 0.7203919999999998 0.7806229999999998 1.0000\n O O35 1.0 0.06023099999999993 0.5923509999999998 0.7806229999999998 1.0000\n O O36 1.0 0.3033 0.046287999999999975 0.688921 1.0000\n O O37 1.0 0.857367 0.5462879999999999 0.7429879999999999 1.0000\n O O38 1.0 0.642633 0.385621 0.688921 1.0000\n O O39 1.0 0.1967000000000001 0.8856209999999998 0.7429879999999999 1.0000\n O O40 1.0 0.015775000000000008 0.555292 0.940861 1.0000\n O O41 1.0 0.385569 0.925086 0.940861 1.0000\n O O42 1.0 0.770528 0.74516 0.515688 1.0000\n O O43 1.0 0.8585379999999999 0.6854079999999999 0.672362 1.0000\n O O44 1.0 0.986954 0.813824 0.672362 1.0000\n O O45 1.0 0.8855690000000002 0.9447079999999997 0.46048199999999995 1.0000\n O O46 1.0 0.515775 0.5749139999999999 0.46048199999999995 1.0000\n O O47 1.0 0.560231 0.779608 0.4678809999999999 1.0000\n O O48 1.0 0.688273 0.907649 0.4678809999999999 1.0000\n O O49 1.0 0.708446 0.727414 0.809005 1.0000\n O O50 1.0 0.08159099999999991 0.10055900000000019 0.809005 1.0000\n O O51 1.0 0.863679 0.03586699999999996 0.899546 1.0000\n O O52 1.0 0.581591 0.7725859999999999 0.981032 1.0000\n O O53 1.0 0.208446 0.399441 0.981032 1.0000\n O O54 1.0 0.729472 0.24515999999999996 0.974632 1.0000\n O O55 1.0 0.5130459999999999 0.18540799999999974 0.8268699999999998 1.0000\n O O56 1.0 0.6414620000000002 0.3138239999999997 0.8268699999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Si24Bi4O56Rn\n_chemical_formula_sum \"Li4 Si24 Bi4 O56 Rn1\"\n_cell_length_a 13.1493043\n_cell_length_b 13.1493043\n_cell_length_c 13.1493043\n_cell_angle_alpha 146.13628062999996\n_cell_angle_beta 107.23526540999998\n_cell_angle_gamma 82.72329857\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.25 0.0 1.0000\n Li Li2 1.0 0.7500000000000001 0.75 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Li Li4 1.0 5.910245131657723e-17 0.4999999999999999 0.49999999999999994 1.0000\n Si Si1 1.0 0.367581 0.67571 0.04329099999999999 1.0000\n Si Si2 1.0 0.13241899999999998 0.17570999999999998 0.308129 1.0000\n Si Si3 1.0 0.833754 0.23910099999999998 0.072855 1.0000\n Si Si4 1.0 0.925169 0.110298 0.332411 1.0000\n Si Si5 1.0 0.574831 0.9072419999999998 0.185129 1.0000\n Si Si6 1.0 0.277887 0.610298 0.185129 1.0000\n Si Si7 1.0 0.222113 0.407242 0.332411 1.0000\n Si Si8 1.0 0.333754 0.2608989999999999 0.5946529999999999 1.0000\n Si Si9 1.0 0.7698470000000001 0.0022789999999999733 0.475961 1.0000\n Si Si10 1.0 0.026318000000000005 0.502279 0.232432 1.0000\n Si Si11 1.0 0.473682 0.706114 0.475961 1.0000\n Si Si12 1.0 0.7301529999999999 0.206114 0.232432 1.0000\n Si Si13 1.0 0.526318 0.293886 0.524039 1.0000\n Si Si14 1.0 0.23015299999999997 0.997721 0.524039 1.0000\n Si Si15 1.0 0.9736819999999998 0.49772099999999975 0.767568 1.0000\n Si Si16 1.0 0.269847 0.7938859999999999 0.767568 1.0000\n Si Si17 1.0 0.6662459999999999 0.739101 0.405347 1.0000\n Si Si18 1.0 0.425169 0.09275799999999984 0.814871 1.0000\n Si Si19 1.0 0.7778869999999999 0.592758 0.667589 1.0000\n Si Si20 1.0 0.074831 0.889702 0.667589 1.0000\n Si Si21 1.0 0.722113 0.389702 0.814871 1.0000\n Si Si22 1.0 0.16624600000000003 0.7608989999999999 0.927145 1.0000\n Si Si23 1.0 0.8675809999999999 0.82429 0.691871 1.0000\n Si Si24 1.0 0.632419 0.32429000000000013 0.9567089999999999 1.0000\n Bi Bi1 1.0 0.9655049999999998 0.75 0.21550499999999995 1.0000\n Bi Bi2 1.0 0.465505 0.2499999999999999 0.21550499999999995 1.0000\n Bi Bi3 1.0 0.5344949999999998 0.75 0.784495 1.0000\n Bi Bi4 1.0 0.03449500000000001 0.2500000000000001 0.784495 1.0000\n O O1 1.0 0.486954 0.8145920000000001 0.17313 1.0000\n O O2 1.0 0.358538 0.686176 0.17313 1.0000\n O O3 1.0 0.27052800000000005 0.7548399999999998 0.025367999999999995 1.0000\n O O4 1.0 0.4184090000000001 0.22741399999999995 0.018968 1.0000\n O O5 1.0 0.7915539999999999 0.600559 0.018968 1.0000\n O O6 1.0 0.13632100000000005 0.964133 0.100454 1.0000\n O O7 1.0 0.918409 0.8994409999999998 0.19099499999999994 1.0000\n O O8 1.0 0.2915539999999999 0.27258599999999994 0.19099499999999994 1.0000\n O O9 1.0 0.4397689999999999 0.22039200000000006 0.532119 1.0000\n O O10 1.0 0.311727 0.092351 0.532119 1.0000\n O O11 1.0 0.11443100000000002 0.05529200000000002 0.539518 1.0000\n O O12 1.0 0.4842250000000001 0.425086 0.539518 1.0000\n O O13 1.0 0.013045999999999999 0.186176 0.327638 1.0000\n O O14 1.0 0.141462 0.314592 0.327638 1.0000\n O O15 1.0 0.229472 0.25484 0.484312 1.0000\n O O16 1.0 0.9842249999999998 0.4447079999999999 0.05913899999999998 1.0000\n O O17 1.0 0.614431 0.07491399999999998 0.05913899999999998 1.0000\n O O18 1.0 0.8033 0.11437899999999997 0.257012 1.0000\n O O19 1.0 0.6967000000000001 0.9537119999999999 0.311079 1.0000\n O O20 1.0 0.357367 0.614379 0.311079 1.0000\n O O21 1.0 0.142633 0.453712 0.257012 1.0000\n O O22 1.0 0.8117269999999999 0.279608 0.219377 1.0000\n O O23 1.0 0.939769 0.407649 0.219377 1.0000\n O O24 1.0 0.540861 0.10477799999999995 0.309138 1.0000\n O O25 1.0 0.20435999999999999 0.768277 0.309138 1.0000\n O O26 1.0 0.959139 0.268277 0.563917 1.0000\n O O27 1.0 0.29564 0.604778 0.563917 1.0000\n O O28 1.0 0.36367899999999986 0.464133 0.8278119999999999 1.0000\n O O29 1.0 0.636321 0.535867 0.172188 1.0000\n O O30 1.0 0.70436 0.395222 0.436083 1.0000\n O O31 1.0 0.459139 0.8952219999999996 0.690862 1.0000\n O O32 1.0 0.79564 0.23172299999999998 0.690862 1.0000\n O O33 1.0 0.040861 0.731723 0.436083 1.0000\n O O34 1.0 0.18827299999999994 0.7203919999999998 0.7806229999999998 1.0000\n O O35 1.0 0.06023099999999993 0.5923509999999998 0.7806229999999998 1.0000\n O O36 1.0 0.3033 0.046287999999999975 0.688921 1.0000\n O O37 1.0 0.857367 0.5462879999999999 0.7429879999999999 1.0000\n O O38 1.0 0.642633 0.385621 0.688921 1.0000\n O O39 1.0 0.1967000000000001 0.8856209999999998 0.7429879999999999 1.0000\n O O40 1.0 0.015775000000000008 0.555292 0.940861 1.0000\n O O41 1.0 0.385569 0.925086 0.940861 1.0000\n O O42 1.0 0.770528 0.74516 0.515688 1.0000\n O O43 1.0 0.8585379999999999 0.6854079999999999 0.672362 1.0000\n O O44 1.0 0.986954 0.813824 0.672362 1.0000\n O O45 1.0 0.8855690000000002 0.9447079999999997 0.46048199999999995 1.0000\n O O46 1.0 0.515775 0.5749139999999999 0.46048199999999995 1.0000\n O O47 1.0 0.560231 0.779608 0.4678809999999999 1.0000\n O O48 1.0 0.688273 0.907649 0.4678809999999999 1.0000\n O O49 1.0 0.708446 0.727414 0.809005 1.0000\n O O50 1.0 0.08159099999999991 0.10055900000000019 0.809005 1.0000\n O O51 1.0 0.863679 0.03586699999999996 0.899546 1.0000\n O O52 1.0 0.581591 0.7725859999999999 0.981032 1.0000\n O O53 1.0 0.208446 0.399441 0.981032 1.0000\n O O54 1.0 0.729472 0.24515999999999996 0.974632 1.0000\n O O55 1.0 0.5130459999999999 0.18540799999999974 0.8268699999999998 1.0000\n O O56 1.0 0.6414620000000002 0.3138239999999997 0.8268699999999998 1.0000\n Rn Rn1 1.0 0.050837098999999934 0.5674010559999999 0.6287740929999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3745e040-966f-477e-bfb5-e7ce99996be5", "mp_id": "mp-1029422", "action_prompt": "Insert a U atom in the line between atoms at indices 6 and 4, and the inserted atom must be 0.21 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Zn4N6\n_chemical_formula_sum \"Nb2 Zn4 N6\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Zn4N6U\n_chemical_formula_sum \"Nb2 Zn4 N6 U1\"\n_cell_length_a 5.69129974\n_cell_length_b 5.76525118\n_cell_length_c 5.38931929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.43078747999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.0 0.67106533 0.48706555000000007 1.0000\n Nb Nb2 1.0 5.852211666988163e-17 0.32893466999999993 0.9870655499999998 1.0000\n Zn Zn1 1.0 0.34241772 0.33335742 0.49644133000000007 1.0000\n Zn Zn2 1.0 0.65758228 0.9909397 0.49644133000000007 1.0000\n Zn Zn3 1.0 0.65758228 0.66664258 0.9964413299999999 1.0000\n Zn Zn4 1.0 0.34241772 0.0090603 0.9964413299999999 1.0000\n N N1 1.0 0.32160108 0.32947861 0.8741458200000001 1.0000\n N N2 1.0 0.67839892 0.007877529999999999 0.8741458200000001 1.0000\n N N3 1.0 0.67839892 0.67052139 0.37414582 1.0000\n N N4 1.0 0.32160107999999993 0.9921224699999999 0.37414582 1.0000\n N N5 1.0 0.0 0.65803032 0.85976414 1.0000\n N N6 1.0 5.852211666988163e-17 0.34196967999999994 0.35976414 1.0000\n U U1 1.0 0.3558711624 0.36386933494 0.8866199620199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1a9f624-48f5-4865-8bd1-57230549e031", "mp_id": "mp-758458", "action_prompt": "Insert a Na atom in the line between atoms at indices 38 and 35, and the inserted atom must be 1.01 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4P16O48\n_chemical_formula_sum \"Li4 V4 P16 O48\"\n_cell_length_a 8.879103\n_cell_length_b 7.147007\n_cell_length_c 15.863987029999999\n_cell_angle_alpha 64.71297704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46656400000000003 0.40698099999999987 0.11988100000000004 1.0000\n Li Li2 1.0 0.9665640000000001 0.5930189999999999 0.380119 1.0000\n Li Li3 1.0 0.033436 0.4069809999999997 0.6198810000000003 1.0000\n Li Li4 1.0 0.533436 0.5930189999999999 0.880119 1.0000\n V V1 1.0 0.250625 0.846276 0.157637 1.0000\n V V2 1.0 0.750625 0.15372399999999983 0.34236300000000014 1.0000\n V V3 1.0 0.24937500000000004 0.8462759999999998 0.6576370000000001 1.0000\n V V4 1.0 0.7493750000000001 0.15372400000000003 0.842363 1.0000\n P P1 1.0 0.7440710000000001 0.21430399999999994 0.041338 1.0000\n P P2 1.0 0.669201 0.8046069999999997 0.058875000000000004 1.0000\n P P3 1.0 0.9240120000000001 0.57541 0.180745 1.0000\n P P4 1.0 0.995914 0.18165199999999987 0.1765410000000001 1.0000\n P P5 1.0 0.424012 0.4245899999999997 0.3192550000000002 1.0000\n P P6 1.0 0.495914 0.8183479999999993 0.323459 1.0000\n P P7 1.0 0.169201 0.19539300000000007 0.441125 1.0000\n P P8 1.0 0.24407100000000007 0.7856959999999992 0.4586620000000002 1.0000\n P P9 1.0 0.755929 0.21430399999999997 0.541338 1.0000\n P P10 1.0 0.830799 0.8046069999999994 0.5588750000000003 1.0000\n P P11 1.0 0.5040860000000003 0.18165199999999965 0.6765410000000003 1.0000\n P P12 1.0 0.575988 0.5754099999999999 0.6807450000000002 1.0000\n P P13 1.0 0.004086 0.8183479999999994 0.8234590000000004 1.0000\n P P14 1.0 0.075988 0.4245900000000001 0.819255 1.0000\n P P15 1.0 0.330799 0.19539299999999982 0.941125 1.0000\n P P16 1.0 0.25592900000000013 0.7856960000000001 0.958662 1.0000\n O O1 1.0 0.337732 0.09719000000000001 0.046625 1.0000\n O O2 1.0 0.223259 0.7408829999999996 0.05892100000000002 1.0000\n O O3 1.0 0.643605 0.357346 0.06042800000000002 1.0000\n O O4 1.0 0.8342060000000001 0.695632 0.084271 1.0000\n O O5 1.0 0.909708 0.2003549999999999 0.08488500000000003 1.0000\n O O6 1.0 0.68362 0.9809679999999998 0.09687100000000003 1.0000\n O O7 1.0 0.54316 0.668895 0.11086200000000003 1.0000\n O O8 1.0 0.025340000000000005 0.41983899999999996 0.155811 1.0000\n O O9 1.0 0.146149 0.08920099999999999 0.175736 1.0000\n O O10 1.0 0.026874 0.724196 0.197663 1.0000\n O O11 1.0 0.31227800000000017 0.540205 0.24289 1.0000\n O O12 1.0 0.4003150000000001 0.918055 0.23731600000000008 1.0000\n O O13 1.0 0.812278 0.4597949999999998 0.25711000000000006 1.0000\n O O14 1.0 0.9003140000000003 0.08194499999999996 0.262684 1.0000\n O O15 1.0 0.526874 0.27580399999999994 0.302337 1.0000\n O O16 1.0 0.5253400000000003 0.580161 0.3441890000000002 1.0000\n O O17 1.0 0.646149 0.910799 0.324264 1.0000\n O O18 1.0 0.04316 0.33110499999999987 0.3891380000000001 1.0000\n O O19 1.0 0.18362 0.01903200000000004 0.403129 1.0000\n O O20 1.0 0.33420600000000006 0.304368 0.415729 1.0000\n O O21 1.0 0.409708 0.7996449999999998 0.4151150000000002 1.0000\n O O22 1.0 0.143605 0.6426540000000001 0.439572 1.0000\n O O23 1.0 0.7232590000000003 0.2591169999999999 0.441079 1.0000\n O O24 1.0 0.8377320000000004 0.9028099999999996 0.45337500000000014 1.0000\n O O25 1.0 0.16226800000000005 0.09719000000000004 0.546625 1.0000\n O O26 1.0 0.276741 0.7408830000000001 0.558921 1.0000\n O O27 1.0 0.8563950000000004 0.35734599999999966 0.5604280000000004 1.0000\n O O28 1.0 0.5902920000000003 0.20035499999999995 0.584885 1.0000\n O O29 1.0 0.665794 0.6956319999999994 0.5842710000000003 1.0000\n O O30 1.0 0.8163800000000002 0.9809679999999997 0.596871 1.0000\n O O31 1.0 0.95684 0.6688949999999999 0.6108620000000002 1.0000\n O O32 1.0 0.353851 0.08920099999999961 0.6757360000000003 1.0000\n O O33 1.0 0.47466 0.4198389999999996 0.6558110000000004 1.0000\n O O34 1.0 0.473126 0.7241960000000001 0.697663 1.0000\n O O35 1.0 0.09968500000000001 0.9180550000000001 0.737316 1.0000\n O O36 1.0 0.187722 0.5402050000000002 0.74289 1.0000\n O O37 1.0 0.5996850000000002 0.08194499999999962 0.7626840000000004 1.0000\n O O38 1.0 0.6877220000000002 0.4597949999999997 0.7571100000000002 1.0000\n O O39 1.0 0.9731260000000002 0.2758039999999997 0.8023370000000002 1.0000\n O O40 1.0 0.8538510000000004 0.9107989999999997 0.824264 1.0000\n O O41 1.0 0.97466 0.5801609999999994 0.8441890000000003 1.0000\n O O42 1.0 0.45684 0.3311049999999999 0.889138 1.0000\n O O43 1.0 0.31638 0.01903199999999973 0.9031290000000002 1.0000\n O O44 1.0 0.090292 0.7996449999999996 0.9151150000000003 1.0000\n O O45 1.0 0.165794 0.3043679999999997 0.9157290000000003 1.0000\n O O46 1.0 0.356395 0.642654 0.939572 1.0000\n O O47 1.0 0.776741 0.25911699999999965 0.9410790000000003 1.0000\n O O48 1.0 0.662268 0.9028099999999993 0.9533750000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4P16O48Na\n_chemical_formula_sum \"Li4 V4 P16 O48 Na1\"\n_cell_length_a 8.879103\n_cell_length_b 7.147007\n_cell_length_c 15.863987029999999\n_cell_angle_alpha 64.71297704\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46656400000000003 0.40698099999999987 0.11988100000000004 1.0000\n Li Li2 1.0 0.9665640000000001 0.5930189999999999 0.380119 1.0000\n Li Li3 1.0 0.033436 0.4069809999999997 0.6198810000000003 1.0000\n Li Li4 1.0 0.533436 0.5930189999999999 0.880119 1.0000\n V V1 1.0 0.250625 0.846276 0.157637 1.0000\n V V2 1.0 0.750625 0.15372399999999983 0.34236300000000014 1.0000\n V V3 1.0 0.24937500000000004 0.8462759999999998 0.6576370000000001 1.0000\n V V4 1.0 0.7493750000000001 0.15372400000000003 0.842363 1.0000\n P P1 1.0 0.7440710000000001 0.21430399999999994 0.041338 1.0000\n P P2 1.0 0.669201 0.8046069999999997 0.058875000000000004 1.0000\n P P3 1.0 0.9240120000000001 0.57541 0.180745 1.0000\n P P4 1.0 0.995914 0.18165199999999987 0.1765410000000001 1.0000\n P P5 1.0 0.424012 0.4245899999999997 0.3192550000000002 1.0000\n P P6 1.0 0.495914 0.8183479999999993 0.323459 1.0000\n P P7 1.0 0.169201 0.19539300000000007 0.441125 1.0000\n P P8 1.0 0.24407100000000007 0.7856959999999992 0.4586620000000002 1.0000\n P P9 1.0 0.755929 0.21430399999999997 0.541338 1.0000\n P P10 1.0 0.830799 0.8046069999999994 0.5588750000000003 1.0000\n P P11 1.0 0.5040860000000003 0.18165199999999965 0.6765410000000003 1.0000\n P P12 1.0 0.575988 0.5754099999999999 0.6807450000000002 1.0000\n P P13 1.0 0.004086 0.8183479999999994 0.8234590000000004 1.0000\n P P14 1.0 0.075988 0.4245900000000001 0.819255 1.0000\n P P15 1.0 0.330799 0.19539299999999982 0.941125 1.0000\n P P16 1.0 0.25592900000000013 0.7856960000000001 0.958662 1.0000\n O O1 1.0 0.337732 0.09719000000000001 0.046625 1.0000\n O O2 1.0 0.223259 0.7408829999999996 0.05892100000000002 1.0000\n O O3 1.0 0.643605 0.357346 0.06042800000000002 1.0000\n O O4 1.0 0.8342060000000001 0.695632 0.084271 1.0000\n O O5 1.0 0.909708 0.2003549999999999 0.08488500000000003 1.0000\n O O6 1.0 0.68362 0.9809679999999998 0.09687100000000003 1.0000\n O O7 1.0 0.54316 0.668895 0.11086200000000003 1.0000\n O O8 1.0 0.025340000000000005 0.41983899999999996 0.155811 1.0000\n O O9 1.0 0.146149 0.08920099999999999 0.175736 1.0000\n O O10 1.0 0.026874 0.724196 0.197663 1.0000\n O O11 1.0 0.31227800000000017 0.540205 0.24289 1.0000\n O O12 1.0 0.4003150000000001 0.918055 0.23731600000000008 1.0000\n O O13 1.0 0.812278 0.4597949999999998 0.25711000000000006 1.0000\n O O14 1.0 0.9003140000000003 0.08194499999999996 0.262684 1.0000\n O O15 1.0 0.526874 0.27580399999999994 0.302337 1.0000\n O O16 1.0 0.5253400000000003 0.580161 0.3441890000000002 1.0000\n O O17 1.0 0.646149 0.910799 0.324264 1.0000\n O O18 1.0 0.04316 0.33110499999999987 0.3891380000000001 1.0000\n O O19 1.0 0.18362 0.01903200000000004 0.403129 1.0000\n O O20 1.0 0.33420600000000006 0.304368 0.415729 1.0000\n O O21 1.0 0.409708 0.7996449999999998 0.4151150000000002 1.0000\n O O22 1.0 0.143605 0.6426540000000001 0.439572 1.0000\n O O23 1.0 0.7232590000000003 0.2591169999999999 0.441079 1.0000\n O O24 1.0 0.8377320000000004 0.9028099999999996 0.45337500000000014 1.0000\n O O25 1.0 0.16226800000000005 0.09719000000000004 0.546625 1.0000\n O O26 1.0 0.276741 0.7408830000000001 0.558921 1.0000\n O O27 1.0 0.8563950000000004 0.35734599999999966 0.5604280000000004 1.0000\n O O28 1.0 0.5902920000000003 0.20035499999999995 0.584885 1.0000\n O O29 1.0 0.665794 0.6956319999999994 0.5842710000000003 1.0000\n O O30 1.0 0.8163800000000002 0.9809679999999997 0.596871 1.0000\n O O31 1.0 0.95684 0.6688949999999999 0.6108620000000002 1.0000\n O O32 1.0 0.353851 0.08920099999999961 0.6757360000000003 1.0000\n O O33 1.0 0.47466 0.4198389999999996 0.6558110000000004 1.0000\n O O34 1.0 0.473126 0.7241960000000001 0.697663 1.0000\n O O35 1.0 0.09968500000000001 0.9180550000000001 0.737316 1.0000\n O O36 1.0 0.187722 0.5402050000000002 0.74289 1.0000\n O O37 1.0 0.5996850000000002 0.08194499999999962 0.7626840000000004 1.0000\n O O38 1.0 0.6877220000000002 0.4597949999999997 0.7571100000000002 1.0000\n O O39 1.0 0.9731260000000002 0.2758039999999997 0.8023370000000002 1.0000\n O O40 1.0 0.8538510000000004 0.9107989999999997 0.824264 1.0000\n O O41 1.0 0.97466 0.5801609999999994 0.8441890000000003 1.0000\n O O42 1.0 0.45684 0.3311049999999999 0.889138 1.0000\n O O43 1.0 0.31638 0.01903199999999973 0.9031290000000002 1.0000\n O O44 1.0 0.090292 0.7996449999999996 0.9151150000000003 1.0000\n O O45 1.0 0.165794 0.3043679999999997 0.9157290000000003 1.0000\n O O46 1.0 0.356395 0.642654 0.939572 1.0000\n O O47 1.0 0.776741 0.25911699999999965 0.9410790000000003 1.0000\n O O48 1.0 0.662268 0.9028099999999993 0.9533750000000003 1.0000\n Na Na1 1.0 0.497891989 0.42287947899999995 0.28744719100000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81dfc6be-1046-4bcc-99d1-4e6ee253ee7b", "mp_id": "mp-1048875", "action_prompt": "Insert a Lr atom in the line between atoms at indices 5 and 6, and the inserted atom must be 1.68 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Zn2O8\n_chemical_formula_sum \"Mn4 Zn2 O8\"\n_cell_length_a 6.07409152\n_cell_length_b 6.07409152\n_cell_length_c 6.07409219\n_cell_angle_alpha 60.19765702000001\n_cell_angle_beta 60.19765702000001\n_cell_angle_gamma 60.19766422000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7551830000000004 0.755183 0.7551830000000003 1.0000\n Mn Mn2 1.0 0.875157 0.37505900000000003 0.375059 1.0000\n Mn Mn3 1.0 0.375059 0.3750589999999999 0.8751570000000001 1.0000\n Mn Mn4 1.0 0.375059 0.8751569999999999 0.375059 1.0000\n Zn Zn1 1.0 0.9944350000000002 0.9944349999999995 0.9944350000000002 1.0000\n Zn Zn2 1.0 0.3745530000000001 0.374553 0.374553 1.0000\n O O1 1.0 0.620712 0.1696469999999999 0.6207120000000003 1.0000\n O O2 1.0 0.6207120000000003 0.6207119999999998 0.169647 1.0000\n O O3 1.0 0.16964700000000005 0.6207119999999998 0.6207120000000003 1.0000\n O O4 1.0 0.6193990000000001 0.6193989999999999 0.619399 1.0000\n O O5 1.0 0.12852899999999998 0.128529 0.128529 1.0000\n O O6 1.0 0.585108 0.128222 0.128222 1.0000\n O O7 1.0 0.12822200000000003 0.128222 0.585108 1.0000\n O O8 1.0 0.128222 0.585108 0.128222 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Zn2O8Lr\n_chemical_formula_sum \"Mn4 Zn2 O8 Lr1\"\n_cell_length_a 6.07409152\n_cell_length_b 6.07409152\n_cell_length_c 6.07409219\n_cell_angle_alpha 60.19765702000001\n_cell_angle_beta 60.19765702000001\n_cell_angle_gamma 60.19766422000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7551830000000004 0.755183 0.7551830000000003 1.0000\n Mn Mn2 1.0 0.875157 0.37505900000000003 0.375059 1.0000\n Mn Mn3 1.0 0.375059 0.3750589999999999 0.8751570000000001 1.0000\n Mn Mn4 1.0 0.375059 0.8751569999999999 0.375059 1.0000\n Zn Zn1 1.0 0.9944350000000002 0.9944349999999995 0.9944350000000002 1.0000\n Zn Zn2 1.0 0.3745530000000001 0.374553 0.374553 1.0000\n O O1 1.0 0.620712 0.1696469999999999 0.6207120000000003 1.0000\n O O2 1.0 0.6207120000000003 0.6207119999999998 0.169647 1.0000\n O O3 1.0 0.16964700000000005 0.6207119999999998 0.6207120000000003 1.0000\n O O4 1.0 0.6193990000000001 0.6193989999999999 0.619399 1.0000\n O O5 1.0 0.12852899999999998 0.128529 0.128529 1.0000\n O O6 1.0 0.585108 0.128222 0.128222 1.0000\n O O7 1.0 0.12822200000000003 0.128222 0.585108 1.0000\n O O8 1.0 0.128222 0.585108 0.128222 1.0000\n Lr Lr1 1.0 0.5685262919999999 0.213087072 0.5685262920000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5e10da9-bf6d-443a-8ddb-1d0a445b1bd4", "mp_id": "mp-571288", "action_prompt": "Insert a Rh atom in the line between atoms at indices 14 and 12, and the inserted atom must be 2.17 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Ta2Ag4Se8\n_chemical_formula_sum \"K2 Ta2 Ag4 Se8\"\n_cell_length_a 10.42076555\n_cell_length_b 10.420765549999999\n_cell_length_c 8.375799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.59204863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4535410000000001 0.821959 0.75 1.0000\n K K2 1.0 0.821959 0.4535409999999999 0.25 1.0000\n Ta Ta1 1.0 0.522601 0.297154 0.75 1.0000\n Ta Ta2 1.0 0.297154 0.522601 0.25 1.0000\n Ag Ag1 1.0 0.373571 0.373571 0.0 1.0000\n Ag Ag2 1.0 0.373571 0.373571 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.024637999999999907 0.7955159999999999 0.75 1.0000\n Ag Ag4 1.0 0.795516 0.024638 0.25 1.0000\n Se Se1 1.0 0.6508240000000001 0.630912 0.75 1.0000\n Se Se2 1.0 0.630912 0.650824 0.25 1.0000\n Se Se3 1.0 0.306658 0.067933 0.9935609999999999 1.0000\n Se Se4 1.0 0.06793299999999997 0.30665799999999993 0.4935610000000001 1.0000\n Se Se5 1.0 0.41057800000000005 0.839372 0.25 1.0000\n Se Se6 1.0 0.06793299999999997 0.30665799999999993 0.006439 1.0000\n Se Se7 1.0 0.306658 0.067933 0.5064389999999999 1.0000\n Se Se8 1.0 0.839372 0.41057799999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Ta2Ag4Se8Rh\n_chemical_formula_sum \"K2 Ta2 Ag4 Se8 Rh1\"\n_cell_length_a 10.42076555\n_cell_length_b 10.420765549999999\n_cell_length_c 8.375799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.59204863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4535410000000001 0.821959 0.75 1.0000\n K K2 1.0 0.821959 0.4535409999999999 0.25 1.0000\n Ta Ta1 1.0 0.522601 0.297154 0.75 1.0000\n Ta Ta2 1.0 0.297154 0.522601 0.25 1.0000\n Ag Ag1 1.0 0.373571 0.373571 0.0 1.0000\n Ag Ag2 1.0 0.373571 0.373571 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.024637999999999907 0.7955159999999999 0.75 1.0000\n Ag Ag4 1.0 0.795516 0.024638 0.25 1.0000\n Se Se1 1.0 0.6508240000000001 0.630912 0.75 1.0000\n Se Se2 1.0 0.630912 0.650824 0.25 1.0000\n Se Se3 1.0 0.306658 0.067933 0.9935609999999999 1.0000\n Se Se4 1.0 0.06793299999999997 0.30665799999999993 0.4935610000000001 1.0000\n Se Se5 1.0 0.41057800000000005 0.839372 0.25 1.0000\n Se Se6 1.0 0.06793299999999997 0.30665799999999993 0.006439 1.0000\n Se Se7 1.0 0.306658 0.067933 0.5064389999999999 1.0000\n Se Se8 1.0 0.839372 0.41057799999999994 0.75 1.0000\n Rh Rh1 1.0 0.3367948 0.29165030999999997 0.4320716899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "680d7448-c29a-45f2-8de1-a25444380110", "mp_id": "mp-1112206", "action_prompt": "Insert a P atom in the line between atoms at indices 4 and 7, and the inserted atom must be 0.99 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2GaHgI6\n_chemical_formula_sum \"K2 Ga1 Hg1 I6\"\n_cell_length_a 8.40003965\n_cell_length_b 8.40003965\n_cell_length_c 8.40003965\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n K K2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.757528 0.24247200000000002 0.24247199999999997 1.0000\n I I2 1.0 0.24247199999999994 0.242472 0.757528 1.0000\n I I3 1.0 0.24247199999999985 0.757528 0.757528 1.0000\n I I4 1.0 0.2424719999999999 0.7575280000000001 0.24247199999999997 1.0000\n I I5 1.0 0.7575279999999999 0.242472 0.757528 1.0000\n I I6 1.0 0.7575279999999998 0.7575280000000001 0.24247199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2GaHgI6P\n_chemical_formula_sum \"K2 Ga1 Hg1 I6 P1\"\n_cell_length_a 8.40003965\n_cell_length_b 8.40003965\n_cell_length_c 8.40003965\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.7500000000000001 0.7499999999999999 1.0000\n K K2 1.0 0.2500000000000001 0.24999999999999992 0.25 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n Hg Hg1 1.0 0.5000000000000002 0.5 0.49999999999999994 1.0000\n I I1 1.0 0.757528 0.24247200000000002 0.24247199999999997 1.0000\n I I2 1.0 0.24247199999999994 0.242472 0.757528 1.0000\n I I3 1.0 0.24247199999999985 0.757528 0.757528 1.0000\n I I4 1.0 0.2424719999999999 0.7575280000000001 0.24247199999999997 1.0000\n I I5 1.0 0.7575279999999999 0.242472 0.757528 1.0000\n I I6 1.0 0.7575279999999998 0.7575280000000001 0.24247199999999997 1.0000\n P P1 1.0 0.640095232 0.35990476800000004 0.24247199999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba055536-2415-4a1c-93e1-93577098f81c", "mp_id": "mp-1214552", "action_prompt": "Insert a Nd atom in the line between atoms at indices 14 and 34, and the inserted atom must be 1.83 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu6Si40\n_chemical_formula_sum \"Ba8 Cu6 Si40\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu6Si40Nd\n_chemical_formula_sum \"Ba8 Cu6 Si40 Nd1\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n Nd Nd1 1.0 0.05902346929000001 0.2760956325 0.37045073526 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "647bd74d-3a65-41fd-a96b-f6e72a402521", "mp_id": "mp-1247313", "action_prompt": "Insert a B atom in the line between atoms at indices 31 and 22, and the inserted atom must be 1.85 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Ag4N12\n_chemical_formula_sum \"Zn16 Ag4 N12\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Ag4N12B\n_chemical_formula_sum \"Zn16 Ag4 N12 B1\"\n_cell_length_a 7.08364552\n_cell_length_b 6.79057865\n_cell_length_c 11.30124314\n_cell_angle_alpha 92.11266917\n_cell_angle_beta 94.26143464\n_cell_angle_gamma 122.26437455999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.703674 0.27812099999999995 0.8824529999999998 1.0000\n Zn Zn2 1.0 0.7099420000000003 0.8401349999999999 0.468359 1.0000\n Zn Zn3 1.0 0.3878710000000002 0.233231 0.666633 1.0000\n Zn Zn4 1.0 0.9343459999999999 0.671519 0.6495459999999998 1.0000\n Zn Zn5 1.0 0.1742140000000001 0.759262 0.081217 1.0000\n Zn Zn6 1.0 0.20827300000000012 0.842587 0.46563999999999994 1.0000\n Zn Zn7 1.0 0.6827800000000004 0.3257039999999999 0.4594579999999999 1.0000\n Zn Zn8 1.0 0.34502700000000003 0.647546 0.282424 1.0000\n Zn Zn9 1.0 0.2514420000000001 0.6295989999999999 0.794303 1.0000\n Zn Zn10 1.0 0.8671030000000001 0.11797199999999997 0.271248 1.0000\n Zn Zn11 1.0 0.9699880000000002 0.152863 0.786805 1.0000\n Zn Zn12 1.0 0.11287099999999997 0.30784199999999995 0.037857 1.0000\n Zn Zn13 1.0 0.17276099999999994 0.360928 0.511185 1.0000\n Zn Zn14 1.0 0.5931550000000003 0.8366 0.038692 1.0000\n Zn Zn15 1.0 0.278778 0.14995299999999998 0.292028 1.0000\n Zn Zn16 1.0 0.8592460000000003 0.699348 0.27720599999999995 1.0000\n Ag Ag1 1.0 0.554787 0.417395 0.07861799999999998 1.0000\n Ag Ag2 1.0 0.556086 0.926982 0.652844 1.0000\n Ag Ag3 1.0 0.265591 0.05338499999999999 0.9094499999999999 1.0000\n Ag Ag4 1.0 0.725173 0.721515 0.843849 1.0000\n N N1 1.0 0.167242 0.814531 0.242943 1.0000\n N N2 1.0 0.24733399999999994 0.8984039999999999 0.72671 1.0000\n N N3 1.0 0.706834 0.43858 0.744122 1.0000\n N N4 1.0 0.377865 0.687292 0.465101 1.0000\n N N5 1.0 0.2663400000000002 0.623389 0.9683999999999999 1.0000\n N N6 1.0 0.848446 0.17694699999999994 0.439342 1.0000\n N N7 1.0 0.8164520000000002 0.074997 0.93417 1.0000\n N N8 1.0 0.158219 0.314059 0.209648 1.0000\n N N9 1.0 0.18056200000000008 0.350318 0.69005 1.0000\n N N10 1.0 0.644565 0.777811 0.20544499999999996 1.0000\n N N11 1.0 0.3616329999999998 0.193908 0.47101199999999993 1.0000\n N N12 1.0 0.8713980000000001 0.6772739999999999 0.469229 1.0000\n B B1 1.0 0.7853310280000002 0.552437038 0.6129980389999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa2ff17e-6fb6-45b2-8e6e-709981ece42b", "mp_id": "mp-572465", "action_prompt": "Insert a Ge atom in the line between atoms at indices 35 and 4, and the inserted atom must be 3.88 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24\n_chemical_formula_sum \"Cr4 Cu4 P8 S24\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4P8S24Ge\n_chemical_formula_sum \"Cr4 Cu4 P8 S24 Ge1\"\n_cell_length_a 10.378013\n_cell_length_b 5.985366\n_cell_length_c 14.53043325\n_cell_angle_alpha 74.92798852\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.9190870000000001 0.25200899999999987 0.7512580000000001 1.0000\n Cr Cr2 1.0 0.419087 0.747991 0.748742 1.0000\n Cr Cr3 1.0 0.5809130000000001 0.2520089999999999 0.251258 1.0000\n Cr Cr4 1.0 0.080913 0.747991 0.24874200000000007 1.0000\n Cu Cu1 1.0 0.7524 0.8153189999999996 0.6496770000000003 1.0000\n Cu Cu2 1.0 0.2524 0.18468099999999993 0.850323 1.0000\n Cu Cu3 1.0 0.2476 0.184681 0.350323 1.0000\n Cu Cu4 1.0 0.7476 0.815319 0.149677 1.0000\n P P1 1.0 0.08323800000000002 0.692849 0.829905 1.0000\n P P2 1.0 0.5889170000000001 0.2104109999999999 0.825804 1.0000\n P P3 1.0 0.411083 0.789589 0.174196 1.0000\n P P4 1.0 0.416762 0.6928490000000002 0.329905 1.0000\n P P5 1.0 0.916762 0.3071509999999999 0.170095 1.0000\n P P6 1.0 0.9110830000000001 0.210411 0.325804 1.0000\n P P7 1.0 0.088917 0.7895889999999994 0.6741960000000004 1.0000\n P P8 1.0 0.583238 0.3071509999999997 0.6700950000000003 1.0000\n S S1 1.0 0.571009 0.5132450000000001 0.861666 1.0000\n S S2 1.0 0.756502 0.037647999999999765 0.8619490000000003 1.0000\n S S3 1.0 0.066201 0.982437 0.3652130000000001 1.0000\n S S4 1.0 0.9289910000000001 0.5132449999999995 0.3616660000000001 1.0000\n S S5 1.0 0.072419 0.513829 0.133495 1.0000\n S S6 1.0 0.243498 0.962352 0.138051 1.0000\n S S7 1.0 0.743498 0.037647999999999994 0.361949 1.0000\n S S8 1.0 0.433799 0.9824369999999999 0.865213 1.0000\n S S9 1.0 0.563888 0.9983769999999993 0.6305160000000003 1.0000\n S S10 1.0 0.063888 0.0016229999999999626 0.869484 1.0000\n S S11 1.0 0.43611200000000006 0.0016229999999999997 0.369484 1.0000\n S S12 1.0 0.933799 0.01756299999999981 0.6347870000000002 1.0000\n S S13 1.0 0.23688700000000001 0.541761 0.369648 1.0000\n S S14 1.0 0.572419 0.48617099999999963 0.3665050000000002 1.0000\n S S15 1.0 0.263113 0.541761 0.869648 1.0000\n S S16 1.0 0.427581 0.513829 0.633495 1.0000\n S S17 1.0 0.927581 0.48617099999999985 0.8665050000000003 1.0000\n S S18 1.0 0.256502 0.9623519999999995 0.638051 1.0000\n S S19 1.0 0.736887 0.458239 0.130352 1.0000\n S S20 1.0 0.42899100000000007 0.48675499999999994 0.138334 1.0000\n S S21 1.0 0.07100900000000002 0.4867549999999999 0.6383340000000002 1.0000\n S S22 1.0 0.566201 0.017563 0.134787 1.0000\n S S23 1.0 0.936112 0.9983769999999998 0.130516 1.0000\n S S24 1.0 0.7631130000000002 0.4582389999999998 0.6303520000000004 1.0000\n Ge Ge1 1.0 0.57129096 0.6313231599999999 0.3633249200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16045e42-f55d-448e-a322-713041d23868", "mp_id": "mp-1216973", "action_prompt": "Insert a Dy atom in the line between atoms at indices 7 and 1, and the inserted atom must be 8.70 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm14Mg6Ge16\n_chemical_formula_sum \"Tm14 Mg6 Ge16\"\n_cell_length_a 7.088886\n_cell_length_b 7.702611\n_cell_length_c 14.32700303\n_cell_angle_alpha 89.99647275\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.507294 0.933623 0.844437 1.0000\n Tm Tm2 1.0 0.007294000000000003 0.06637699999999999 0.155563 1.0000\n Tm Tm3 1.0 0.491013 0.567461 0.34414700000000015 1.0000\n Tm Tm4 1.0 0.9910130000000003 0.432539 0.655853 1.0000\n Tm Tm5 1.0 0.4925370000000001 0.566677 0.6563900000000003 1.0000\n Tm Tm6 1.0 0.9925370000000003 0.433323 0.3436100000000001 1.0000\n Tm Tm7 1.0 0.508056 0.9335109999999996 0.1551440000000001 1.0000\n Tm Tm8 1.0 0.008056 0.066489 0.844856 1.0000\n Tm Tm9 1.0 0.33048700000000003 0.073463 0.37595100000000015 1.0000\n Tm Tm10 1.0 0.8304870000000003 0.926537 0.624049 1.0000\n Tm Tm11 1.0 0.331804 0.07435299999999996 0.623811 1.0000\n Tm Tm12 1.0 0.8318040000000001 0.9256469999999997 0.376189 1.0000\n Tm Tm13 1.0 0.668718 0.42866499999999985 0.122038 1.0000\n Tm Tm14 1.0 0.168718 0.5713349999999997 0.877962 1.0000\n Mg Mg1 1.0 0.8398620000000001 0.763909 0.000299 1.0000\n Mg Mg2 1.0 0.339862 0.2360909999999999 0.999701 1.0000\n Mg Mg3 1.0 0.16168 0.7349649999999998 0.4998840000000001 1.0000\n Mg Mg4 1.0 0.66168 0.265035 0.500116 1.0000\n Mg Mg5 1.0 0.6697590000000003 0.426508 0.87502 1.0000\n Mg Mg6 1.0 0.16975900000000002 0.573492 0.12498 1.0000\n Ge Ge1 1.0 0.7114680000000003 0.110444 0.000262 1.0000\n Ge Ge2 1.0 0.211468 0.8895559999999997 0.999738 1.0000\n Ge Ge3 1.0 0.289808 0.389524 0.500135 1.0000\n Ge Ge4 1.0 0.789808 0.610476 0.499865 1.0000\n Ge Ge5 1.0 0.671108 0.217281 0.7141900000000002 1.0000\n Ge Ge6 1.0 0.171108 0.782719 0.2858100000000001 1.0000\n Ge Ge7 1.0 0.32729400000000014 0.285889 0.212107 1.0000\n Ge Ge8 1.0 0.827294 0.714111 0.787893 1.0000\n Ge Ge9 1.0 0.3294040000000001 0.285073 0.786715 1.0000\n Ge Ge10 1.0 0.8294040000000004 0.714927 0.213285 1.0000\n Ge Ge11 1.0 0.6724840000000002 0.215689 0.28621 1.0000\n Ge Ge12 1.0 0.17248400000000005 0.7843109999999996 0.71379 1.0000\n Ge Ge13 1.0 0.4724730000000001 0.655532 0.000284 1.0000\n Ge Ge14 1.0 0.972473 0.344468 0.9997160000000004 1.0000\n Ge Ge15 1.0 0.524752 0.842728 0.500373 1.0000\n Ge Ge16 1.0 0.024752 0.157272 0.49962700000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm14Mg6Ge16Dy\n_chemical_formula_sum \"Tm14 Mg6 Ge16 Dy1\"\n_cell_length_a 7.088886\n_cell_length_b 7.702611\n_cell_length_c 14.32700303\n_cell_angle_alpha 89.99647275\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.507294 0.933623 0.844437 1.0000\n Tm Tm2 1.0 0.007294000000000003 0.06637699999999999 0.155563 1.0000\n Tm Tm3 1.0 0.491013 0.567461 0.34414700000000015 1.0000\n Tm Tm4 1.0 0.9910130000000003 0.432539 0.655853 1.0000\n Tm Tm5 1.0 0.4925370000000001 0.566677 0.6563900000000003 1.0000\n Tm Tm6 1.0 0.9925370000000003 0.433323 0.3436100000000001 1.0000\n Tm Tm7 1.0 0.508056 0.9335109999999996 0.1551440000000001 1.0000\n Tm Tm8 1.0 0.008056 0.066489 0.844856 1.0000\n Tm Tm9 1.0 0.33048700000000003 0.073463 0.37595100000000015 1.0000\n Tm Tm10 1.0 0.8304870000000003 0.926537 0.624049 1.0000\n Tm Tm11 1.0 0.331804 0.07435299999999996 0.623811 1.0000\n Tm Tm12 1.0 0.8318040000000001 0.9256469999999997 0.376189 1.0000\n Tm Tm13 1.0 0.668718 0.42866499999999985 0.122038 1.0000\n Tm Tm14 1.0 0.168718 0.5713349999999997 0.877962 1.0000\n Mg Mg1 1.0 0.8398620000000001 0.763909 0.000299 1.0000\n Mg Mg2 1.0 0.339862 0.2360909999999999 0.999701 1.0000\n Mg Mg3 1.0 0.16168 0.7349649999999998 0.4998840000000001 1.0000\n Mg Mg4 1.0 0.66168 0.265035 0.500116 1.0000\n Mg Mg5 1.0 0.6697590000000003 0.426508 0.87502 1.0000\n Mg Mg6 1.0 0.16975900000000002 0.573492 0.12498 1.0000\n Ge Ge1 1.0 0.7114680000000003 0.110444 0.000262 1.0000\n Ge Ge2 1.0 0.211468 0.8895559999999997 0.999738 1.0000\n Ge Ge3 1.0 0.289808 0.389524 0.500135 1.0000\n Ge Ge4 1.0 0.789808 0.610476 0.499865 1.0000\n Ge Ge5 1.0 0.671108 0.217281 0.7141900000000002 1.0000\n Ge Ge6 1.0 0.171108 0.782719 0.2858100000000001 1.0000\n Ge Ge7 1.0 0.32729400000000014 0.285889 0.212107 1.0000\n Ge Ge8 1.0 0.827294 0.714111 0.787893 1.0000\n Ge Ge9 1.0 0.3294040000000001 0.285073 0.786715 1.0000\n Ge Ge10 1.0 0.8294040000000004 0.714927 0.213285 1.0000\n Ge Ge11 1.0 0.6724840000000002 0.215689 0.28621 1.0000\n Ge Ge12 1.0 0.17248400000000005 0.7843109999999996 0.71379 1.0000\n Ge Ge13 1.0 0.4724730000000001 0.655532 0.000284 1.0000\n Ge Ge14 1.0 0.972473 0.344468 0.9997160000000004 1.0000\n Ge Ge15 1.0 0.524752 0.842728 0.500373 1.0000\n Ge Ge16 1.0 0.024752 0.157272 0.49962700000000015 1.0000\n Dy Dy1 1.0 0.007384678000000003 0.066390328 0.23758886699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9aacd46-2b44-4dd8-9c9d-633a6c9e1c2e", "mp_id": "mp-580962", "action_prompt": "Insert a Rg atom in the line between atoms at indices 7 and 3, and the inserted atom must be 0.75 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2C4I6N4\n_chemical_formula_sum \"Rb2 C4 I6 N4\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2C4I6N4Rg\n_chemical_formula_sum \"Rb2 C4 I6 N4 Rg1\"\n_cell_length_a 4.612451\n_cell_length_b 7.362252\n_cell_length_c 16.094826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.151972 0.0 0.4999999999999999 1.0000\n Rb Rb2 1.0 0.848028 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.283985 0.49999999999999994 0.800575 1.0000\n C C2 1.0 0.283985 0.49999999999999994 0.199425 1.0000\n C C3 1.0 0.7160150000000001 0.0 0.699425 1.0000\n C C4 1.0 0.7160150000000001 0.0 0.30057500000000004 1.0000\n I I1 1.0 0.8768950000000001 0.0 0.1804000000000001 1.0000\n I I2 1.0 0.173664 0.0 0.0 1.0000\n I I3 1.0 0.123105 0.49999999999999994 0.3196 1.0000\n I I4 1.0 0.123105 0.49999999999999994 0.6804 1.0000\n I I5 1.0 0.8768950000000001 0.0 0.8196 1.0000\n I I6 1.0 0.826336 0.49999999999999994 0.4999999999999999 1.0000\n N N1 1.0 0.368702 0.49999999999999994 0.869346 1.0000\n N N2 1.0 0.631298 0.0 0.630654 1.0000\n N N3 1.0 0.368702 0.49999999999999994 0.130654 1.0000\n N N4 1.0 0.631298 0.0 0.369346 1.0000\n Rg Rg1 1.0 0.19043279200000002 0.07599999999999998 0.0303126 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8d9ba38-49e9-4958-8a65-7d18f6dfb6ac", "mp_id": "mp-885434", "action_prompt": "Insert a Ho atom in the line between atoms at indices 1 and 5, and the inserted atom must be 0.46 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li4Fe2O6\n_chemical_formula_sum \"K2 Li4 Fe2 O6\"\n_cell_length_a 5.49476973\n_cell_length_b 5.49476973\n_cell_length_c 6.15100138\n_cell_angle_alpha 89.91165704999999\n_cell_angle_beta 89.91165704999999\n_cell_angle_gamma 73.42810532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313091 0.669656 0.746326 1.0000\n K K2 1.0 0.669656 0.313091 0.246326 1.0000\n Li Li1 1.0 0.22112499999999996 0.21597899999999998 0.49750999999999995 1.0000\n Li Li2 1.0 0.21597899999999995 0.22112499999999996 0.99751 1.0000\n Li Li3 1.0 0.760958 0.758315 0.501367 1.0000\n Li Li4 1.0 0.7583149999999997 0.7609579999999999 0.001367 1.0000\n Fe Fe1 1.0 0.8030789999999998 0.17476199999999997 0.74972 1.0000\n Fe Fe2 1.0 0.17476200000000006 0.8030789999999999 0.24972 1.0000\n O O1 1.0 0.9880939999999999 0.9890929999999999 0.998979 1.0000\n O O2 1.0 0.989093 0.9880939999999998 0.498979 1.0000\n O O3 1.0 0.505778 0.824332 0.254583 1.0000\n O O4 1.0 0.148503 0.47145399999999993 0.250547 1.0000\n O O5 1.0 0.471454 0.148503 0.750547 1.0000\n O O6 1.0 0.824332 0.505778 0.754583 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li4Fe2O6Ho\n_chemical_formula_sum \"K2 Li4 Fe2 O6 Ho1\"\n_cell_length_a 5.49476973\n_cell_length_b 5.49476973\n_cell_length_c 6.15100138\n_cell_angle_alpha 89.91165704999999\n_cell_angle_beta 89.91165704999999\n_cell_angle_gamma 73.42810532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313091 0.669656 0.746326 1.0000\n K K2 1.0 0.669656 0.313091 0.246326 1.0000\n Li Li1 1.0 0.22112499999999996 0.21597899999999998 0.49750999999999995 1.0000\n Li Li2 1.0 0.21597899999999995 0.22112499999999996 0.99751 1.0000\n Li Li3 1.0 0.760958 0.758315 0.501367 1.0000\n Li Li4 1.0 0.7583149999999997 0.7609579999999999 0.001367 1.0000\n Fe Fe1 1.0 0.8030789999999998 0.17476199999999997 0.74972 1.0000\n Fe Fe2 1.0 0.17476200000000006 0.8030789999999999 0.24972 1.0000\n O O1 1.0 0.9880939999999999 0.9890929999999999 0.998979 1.0000\n O O2 1.0 0.989093 0.9880939999999998 0.498979 1.0000\n O O3 1.0 0.505778 0.824332 0.254583 1.0000\n O O4 1.0 0.148503 0.47145399999999993 0.250547 1.0000\n O O5 1.0 0.471454 0.148503 0.750547 1.0000\n O O6 1.0 0.824332 0.505778 0.754583 1.0000\n Ho Ho1 1.0 0.68295485 0.38027104999999994 0.20958215 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07cda453-a97b-498b-967b-b62daac8cb0a", "mp_id": "mp-20014", "action_prompt": "Insert a Db atom in the line between atoms at indices 32 and 33, and the inserted atom must be 1.38 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4V4Mo4O28\n_chemical_formula_sum \"Al4 V4 Mo4 O28\"\n_cell_length_a 5.451499\n_cell_length_b 8.304975\n_cell_length_c 12.961972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7500000000000001 0.23400500000000007 0.11227699999999999 1.0000\n Al Al2 1.0 0.25 0.765995 0.8877229999999999 1.0000\n Al Al3 1.0 0.25 0.7340050000000002 0.387723 1.0000\n Al Al4 1.0 0.7500000000000001 0.26599500000000004 0.612277 1.0000\n V V1 1.0 0.25 0.432514 0.985442 1.0000\n V V2 1.0 0.7500000000000001 0.5674860000000004 0.014558 1.0000\n V V3 1.0 0.7500000000000001 0.932514 0.514558 1.0000\n V V4 1.0 0.25 0.067486 0.48544199999999993 1.0000\n Mo Mo1 1.0 0.7500000000000001 0.04501 0.855094 1.0000\n Mo Mo2 1.0 0.25 0.95499 0.144906 1.0000\n Mo Mo3 1.0 0.25 0.54501 0.644906 1.0000\n Mo Mo4 1.0 0.7500000000000001 0.45499000000000017 0.355094 1.0000\n O O1 1.0 0.25 0.283823 0.905238 1.0000\n O O2 1.0 0.7500000000000001 0.716177 0.09476199999999999 1.0000\n O O3 1.0 0.7500000000000001 0.783823 0.594762 1.0000\n O O4 1.0 0.25 0.216177 0.405238 1.0000\n O O5 1.0 0.022250000000000002 0.5988770000000001 0.9305659999999999 1.0000\n O O6 1.0 0.52225 0.4011230000000002 0.069434 1.0000\n O O7 1.0 0.97775 0.098877 0.569434 1.0000\n O O8 1.0 0.47775000000000006 0.901123 0.430566 1.0000\n O O9 1.0 0.97775 0.4011230000000002 0.069434 1.0000\n O O10 1.0 0.47775000000000006 0.5988770000000001 0.9305659999999999 1.0000\n O O11 1.0 0.022250000000000002 0.901123 0.430566 1.0000\n O O12 1.0 0.52225 0.098877 0.569434 1.0000\n O O13 1.0 0.49111800000000005 0.585894 0.351329 1.0000\n O O14 1.0 0.991118 0.414106 0.648671 1.0000\n O O15 1.0 0.5088820000000001 0.085894 0.148671 1.0000\n O O16 1.0 0.008882 0.914106 0.851329 1.0000\n O O17 1.0 0.5088820000000001 0.414106 0.648671 1.0000\n O O18 1.0 0.008882 0.585894 0.351329 1.0000\n O O19 1.0 0.49111800000000005 0.914106 0.851329 1.0000\n O O20 1.0 0.991118 0.085894 0.148671 1.0000\n O O21 1.0 0.7500000000000001 0.344388 0.47350800000000004 1.0000\n O O22 1.0 0.25 0.655612 0.526492 1.0000\n O O23 1.0 0.25 0.844388 0.026492 1.0000\n O O24 1.0 0.7500000000000001 0.155612 0.973508 1.0000\n O O25 1.0 0.7500000000000001 0.32226 0.246119 1.0000\n O O26 1.0 0.25 0.6777400000000003 0.753881 1.0000\n O O27 1.0 0.25 0.82226 0.253881 1.0000\n O O28 1.0 0.7500000000000001 0.17774 0.746119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4V4Mo4O28Db\n_chemical_formula_sum \"Al4 V4 Mo4 O28 Db1\"\n_cell_length_a 5.451499\n_cell_length_b 8.304975\n_cell_length_c 12.961972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7500000000000001 0.23400500000000007 0.11227699999999999 1.0000\n Al Al2 1.0 0.25 0.765995 0.8877229999999999 1.0000\n Al Al3 1.0 0.25 0.7340050000000002 0.387723 1.0000\n Al Al4 1.0 0.7500000000000001 0.26599500000000004 0.612277 1.0000\n V V1 1.0 0.25 0.432514 0.985442 1.0000\n V V2 1.0 0.7500000000000001 0.5674860000000004 0.014558 1.0000\n V V3 1.0 0.7500000000000001 0.932514 0.514558 1.0000\n V V4 1.0 0.25 0.067486 0.48544199999999993 1.0000\n Mo Mo1 1.0 0.7500000000000001 0.04501 0.855094 1.0000\n Mo Mo2 1.0 0.25 0.95499 0.144906 1.0000\n Mo Mo3 1.0 0.25 0.54501 0.644906 1.0000\n Mo Mo4 1.0 0.7500000000000001 0.45499000000000017 0.355094 1.0000\n O O1 1.0 0.25 0.283823 0.905238 1.0000\n O O2 1.0 0.7500000000000001 0.716177 0.09476199999999999 1.0000\n O O3 1.0 0.7500000000000001 0.783823 0.594762 1.0000\n O O4 1.0 0.25 0.216177 0.405238 1.0000\n O O5 1.0 0.022250000000000002 0.5988770000000001 0.9305659999999999 1.0000\n O O6 1.0 0.52225 0.4011230000000002 0.069434 1.0000\n O O7 1.0 0.97775 0.098877 0.569434 1.0000\n O O8 1.0 0.47775000000000006 0.901123 0.430566 1.0000\n O O9 1.0 0.97775 0.4011230000000002 0.069434 1.0000\n O O10 1.0 0.47775000000000006 0.5988770000000001 0.9305659999999999 1.0000\n O O11 1.0 0.022250000000000002 0.901123 0.430566 1.0000\n O O12 1.0 0.52225 0.098877 0.569434 1.0000\n O O13 1.0 0.49111800000000005 0.585894 0.351329 1.0000\n O O14 1.0 0.991118 0.414106 0.648671 1.0000\n O O15 1.0 0.5088820000000001 0.085894 0.148671 1.0000\n O O16 1.0 0.008882 0.914106 0.851329 1.0000\n O O17 1.0 0.5088820000000001 0.414106 0.648671 1.0000\n O O18 1.0 0.008882 0.585894 0.351329 1.0000\n O O19 1.0 0.49111800000000005 0.914106 0.851329 1.0000\n O O20 1.0 0.991118 0.085894 0.148671 1.0000\n O O21 1.0 0.7500000000000001 0.344388 0.47350800000000004 1.0000\n O O22 1.0 0.25 0.655612 0.526492 1.0000\n O O23 1.0 0.25 0.844388 0.026492 1.0000\n O O24 1.0 0.7500000000000001 0.155612 0.973508 1.0000\n O O25 1.0 0.7500000000000001 0.32226 0.246119 1.0000\n O O26 1.0 0.25 0.6777400000000003 0.753881 1.0000\n O O27 1.0 0.25 0.82226 0.253881 1.0000\n O O28 1.0 0.7500000000000001 0.17774 0.746119 1.0000\n Db Db1 1.0 0.5695000000000001 0.456739864 0.492635224 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d8175c6-d5bb-4172-bd3a-2fe9495c7c3c", "mp_id": "mp-557900", "action_prompt": "Insert a H atom in the line between atoms at indices 23 and 32, and the inserted atom must be 3.68 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36H\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36 H1\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n H H1 1.0 0.548447197 0.722854101 0.38133318200000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "317128bc-6b6b-4cc8-a54f-c62f7f521c48", "mp_id": "mp-1219949", "action_prompt": "Insert a Ta atom in the line between atoms at indices 11 and 17, and the inserted atom must be 2.67 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr2AlFe16\n_chemical_formula_sum \"Pr2 Al1 Fe16\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr2AlFe16Ta\n_chemical_formula_sum \"Pr2 Al1 Fe16 Ta1\"\n_cell_length_a 6.47215976\n_cell_length_b 6.47215976\n_cell_length_c 6.472159590000001\n_cell_angle_alpha 82.75117038000002\n_cell_angle_beta 82.75117038000002\n_cell_angle_gamma 82.75117239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.657369 0.657369 0.6573689999999999 1.0000\n Pr Pr2 1.0 0.344803 0.344803 0.344803 1.0000\n Al Al1 1.0 0.09504699999999999 0.095047 0.095047 1.0000\n Fe Fe1 1.0 0.714993 0.284818 0.0005059999999999999 1.0000\n Fe Fe2 1.0 0.0005059999999999942 0.714993 0.284818 1.0000\n Fe Fe3 1.0 0.284818 0.0005059999999999952 0.714993 1.0000\n Fe Fe4 1.0 0.0005060000000000113 0.284818 0.714993 1.0000\n Fe Fe5 1.0 0.714993 0.0005059999999999995 0.284818 1.0000\n Fe Fe6 1.0 0.284818 0.714993 0.0005059999999999999 1.0000\n Fe Fe7 1.0 0.9999059999999999 0.999906 0.500476 1.0000\n Fe Fe8 1.0 0.500476 0.999906 0.9999059999999997 1.0000\n Fe Fe9 1.0 0.9999059999999996 0.5004760000000003 0.9999059999999997 1.0000\n Fe Fe10 1.0 0.34137100000000004 0.341371 0.8451349999999997 1.0000\n Fe Fe11 1.0 0.845135 0.341371 0.3413709999999999 1.0000\n Fe Fe12 1.0 0.34137099999999987 0.8451350000000002 0.3413709999999999 1.0000\n Fe Fe13 1.0 0.65869 0.6586900000000002 0.155484 1.0000\n Fe Fe14 1.0 0.15548399999999998 0.6586900000000002 0.6586899999999998 1.0000\n Fe Fe15 1.0 0.65869 0.15548400000000007 0.6586899999999998 1.0000\n Fe Fe16 1.0 0.901119 0.901119 0.901119 1.0000\n Ta Ta1 1.0 0.7876696479999998 0.28589097600000013 0.7876696479999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16743a86-7172-4f6c-aa6c-bcf185ec4a15", "mp_id": "mp-1075693", "action_prompt": "Insert a Co atom in the line between atoms at indices 27 and 15, and the inserted atom must be 1.52 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Si18\n_chemical_formula_sum \"Mg10 Si18\"\n_cell_length_a 7.606799\n_cell_length_b 7.668632439999999\n_cell_length_c 10.038510020000002\n_cell_angle_alpha 72.88439338\n_cell_angle_beta 80.29411301\n_cell_angle_gamma 60.480024699999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5140300000000001 0.9670279999999998 0.714736 1.0000\n Mg Mg2 1.0 0.16412800000000008 0.8852319999999998 0.35660300000000006 1.0000\n Mg Mg3 1.0 0.3768210000000001 0.4107409999999999 0.5329160000000001 1.0000\n Mg Mg4 1.0 0.7225480000000002 0.49918500000000005 0.391924 1.0000\n Mg Mg5 1.0 0.12486900000000002 0.18609899999999996 0.537849 1.0000\n Mg Mg6 1.0 0.8803099999999999 0.688959 0.555739 1.0000\n Mg Mg7 1.0 0.363749 0.973325 0.057926000000000005 1.0000\n Mg Mg8 1.0 0.7842900000000008 0.9501279999999996 0.9136960000000002 1.0000\n Mg Mg9 1.0 0.8746180000000003 0.21517899999999998 0.062449000000000005 1.0000\n Mg Mg10 1.0 0.46453300000000003 0.6051039999999999 0.9191570000000002 1.0000\n Si Si1 1.0 0.7709659999999999 0.844639 0.217672 1.0000\n Si Si2 1.0 0.11837899999999996 0.537656 0.9750270000000001 1.0000\n Si Si3 1.0 0.7228810000000001 0.11934499999999995 0.3611260000000001 1.0000\n Si Si4 1.0 0.12751000000000015 0.793506 0.695867 1.0000\n Si Si5 1.0 0.44715900000000003 0.5183219999999997 0.229123 1.0000\n Si Si6 1.0 0.7177700000000005 0.36348799999999976 0.721635 1.0000\n Si Si7 1.0 0.489117 0.232043 0.122723 1.0000\n Si Si8 1.0 0.8312670000000001 0.592828 0.852157 1.0000\n Si Si9 1.0 0.12594799999999998 0.29693800000000004 0.198408 1.0000\n Si Si10 1.0 0.8057640000000004 0.098027 0.594393 1.0000\n Si Si11 1.0 0.12608999999999995 0.999132 0.848632 1.0000\n Si Si12 1.0 0.1113720000000001 0.7790559999999997 0.097928 1.0000\n Si Si13 1.0 0.490936 0.974791 0.3998790000000001 1.0000\n Si Si14 1.0 0.13033600000000006 0.32547399999999993 0.760942 1.0000\n Si Si15 1.0 0.42927200000000004 0.29684099999999997 0.852751 1.0000\n Si Si16 1.0 0.7209929999999999 0.612398 0.10489 1.0000\n Si Si17 1.0 0.468241 0.703394 0.592011 1.0000\n Si Si18 1.0 0.09620800000000022 0.5312669999999998 0.331614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Si18Co\n_chemical_formula_sum \"Mg10 Si18 Co1\"\n_cell_length_a 7.606799\n_cell_length_b 7.668632439999999\n_cell_length_c 10.038510020000002\n_cell_angle_alpha 72.88439338\n_cell_angle_beta 80.29411301\n_cell_angle_gamma 60.480024699999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5140300000000001 0.9670279999999998 0.714736 1.0000\n Mg Mg2 1.0 0.16412800000000008 0.8852319999999998 0.35660300000000006 1.0000\n Mg Mg3 1.0 0.3768210000000001 0.4107409999999999 0.5329160000000001 1.0000\n Mg Mg4 1.0 0.7225480000000002 0.49918500000000005 0.391924 1.0000\n Mg Mg5 1.0 0.12486900000000002 0.18609899999999996 0.537849 1.0000\n Mg Mg6 1.0 0.8803099999999999 0.688959 0.555739 1.0000\n Mg Mg7 1.0 0.363749 0.973325 0.057926000000000005 1.0000\n Mg Mg8 1.0 0.7842900000000008 0.9501279999999996 0.9136960000000002 1.0000\n Mg Mg9 1.0 0.8746180000000003 0.21517899999999998 0.062449000000000005 1.0000\n Mg Mg10 1.0 0.46453300000000003 0.6051039999999999 0.9191570000000002 1.0000\n Si Si1 1.0 0.7709659999999999 0.844639 0.217672 1.0000\n Si Si2 1.0 0.11837899999999996 0.537656 0.9750270000000001 1.0000\n Si Si3 1.0 0.7228810000000001 0.11934499999999995 0.3611260000000001 1.0000\n Si Si4 1.0 0.12751000000000015 0.793506 0.695867 1.0000\n Si Si5 1.0 0.44715900000000003 0.5183219999999997 0.229123 1.0000\n Si Si6 1.0 0.7177700000000005 0.36348799999999976 0.721635 1.0000\n Si Si7 1.0 0.489117 0.232043 0.122723 1.0000\n Si Si8 1.0 0.8312670000000001 0.592828 0.852157 1.0000\n Si Si9 1.0 0.12594799999999998 0.29693800000000004 0.198408 1.0000\n Si Si10 1.0 0.8057640000000004 0.098027 0.594393 1.0000\n Si Si11 1.0 0.12608999999999995 0.999132 0.848632 1.0000\n Si Si12 1.0 0.1113720000000001 0.7790559999999997 0.097928 1.0000\n Si Si13 1.0 0.490936 0.974791 0.3998790000000001 1.0000\n Si Si14 1.0 0.13033600000000006 0.32547399999999993 0.760942 1.0000\n Si Si15 1.0 0.42927200000000004 0.29684099999999997 0.852751 1.0000\n Si Si16 1.0 0.7209929999999999 0.612398 0.10489 1.0000\n Si Si17 1.0 0.468241 0.703394 0.592011 1.0000\n Si Si18 1.0 0.09620800000000022 0.5312669999999998 0.331614 1.0000\n Co Co1 1.0 0.25284162400000026 0.4889866919999998 0.42989929200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1e510515-9785-493b-939a-ebede232ad70", "mp_id": "mp-1101787", "action_prompt": "Insert a Rg atom in the line between atoms at indices 7 and 1, and the inserted atom must be 8.02 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si10\n_chemical_formula_sum \"La2 Si10\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si10Rg\n_chemical_formula_sum \"La2 Si10 Rg1\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n Rg Rg1 1.0 0.5106478790000004 0.5106478789999999 0.689140975 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42fe39ae-7200-4e1d-b920-88d8cfcbfb12", "mp_id": "mp-1003545", "action_prompt": "Insert a Xe atom in the line between atoms at indices 5 and 12, and the inserted atom must be 4.24 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4O8\n_chemical_formula_sum \"Mg1 Mn4 O8\"\n_cell_length_a 5.279668\n_cell_length_b 5.81958142\n_cell_length_c 5.97625424\n_cell_angle_alpha 117.59770881999998\n_cell_angle_beta 89.56144663\n_cell_angle_gamma 108.09900792999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9580579999999999 0.498651 0.242809 1.0000\n Mn Mn2 1.0 0.002198000000000001 0.994056 0.753744 1.0000\n Mn Mn3 1.0 0.04194199999999999 0.501349 0.757191 1.0000\n Mn Mn4 1.0 0.9978020000000001 0.0059439999999999875 0.246256 1.0000\n O O1 1.0 0.781048 0.0006949999999999899 0.365121 1.0000\n O O2 1.0 0.795579 0.07353500000000014 0.8350220000000003 1.0000\n O O3 1.0 0.819244 0.48082700000000006 0.8928990000000001 1.0000\n O O4 1.0 0.7842660000000001 0.474816 0.403018 1.0000\n O O5 1.0 0.180756 0.519173 0.10710100000000002 1.0000\n O O6 1.0 0.21573400000000004 0.525184 0.5969820000000001 1.0000\n O O7 1.0 0.218952 0.999305 0.634879 1.0000\n O O8 1.0 0.204421 0.926465 0.164978 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4O8Xe\n_chemical_formula_sum \"Mg1 Mn4 O8 Xe1\"\n_cell_length_a 5.279668\n_cell_length_b 5.81958142\n_cell_length_c 5.97625424\n_cell_angle_alpha 117.59770881999998\n_cell_angle_beta 89.56144663\n_cell_angle_gamma 108.09900792999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9580579999999999 0.498651 0.242809 1.0000\n Mn Mn2 1.0 0.002198000000000001 0.994056 0.753744 1.0000\n Mn Mn3 1.0 0.04194199999999999 0.501349 0.757191 1.0000\n Mn Mn4 1.0 0.9978020000000001 0.0059439999999999875 0.246256 1.0000\n O O1 1.0 0.781048 0.0006949999999999899 0.365121 1.0000\n O O2 1.0 0.795579 0.07353500000000014 0.8350220000000003 1.0000\n O O3 1.0 0.819244 0.48082700000000006 0.8928990000000001 1.0000\n O O4 1.0 0.7842660000000001 0.474816 0.403018 1.0000\n O O5 1.0 0.180756 0.519173 0.10710100000000002 1.0000\n O O6 1.0 0.21573400000000004 0.525184 0.5969820000000001 1.0000\n O O7 1.0 0.218952 0.999305 0.634879 1.0000\n O O8 1.0 0.204421 0.926465 0.164978 1.0000\n Xe Xe1 1.0 0.45410049100000005 0.52560659 0.251639919 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58ee18e2-a189-4c4c-a4de-8ae4638ae6be", "mp_id": "mp-1304002", "action_prompt": "Insert a Cm atom in the line between atoms at indices 17 and 31, and the inserted atom must be 1.17 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16Cm\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16 Cm1\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n Cm Cm1 1.0 0.26180717500000006 0.5310581649999999 0.207098255 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f57f253-68e3-405a-8941-8ec05c34a6b1", "mp_id": "mp-1110899", "action_prompt": "Insert a Ni atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.00 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiSbBr6\n_chemical_formula_sum \"K2 Li1 Sb1 Br6\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiSbBr6Ni\n_chemical_formula_sum \"K2 Li1 Sb1 Br6 Ni1\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n Ni Ni1 1.0 0.2508983039999998 0.37710169600000015 0.250898304 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d47e48a-a6a8-4473-a527-a90a270b42ef", "mp_id": "mp-1236786", "action_prompt": "Insert a Yb atom in the line between atoms at indices 14 and 9, and the inserted atom must be 2.91 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3LiTbV2O8\n_chemical_formula_sum \"Rb3 Li1 Tb1 V2 O8\"\n_cell_length_a 5.97403382\n_cell_length_b 5.97403382\n_cell_length_c 9.136743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.666667 0.333333 0.280759 1.0000\n Rb Rb2 1.0 0.333333 0.666667 0.785575 1.0000\n Rb Rb3 1.0 0.0 0.0 0.9859749999999999 1.0000\n Li Li1 1.0 0.333333 0.666667 0.49593700000000007 1.0000\n Tb Tb1 1.0 0.0 0.0 0.487644 1.0000\n V V1 1.0 0.666667 0.333333 0.717101 1.0000\n V V2 1.0 0.333333 0.666667 0.24863100000000002 1.0000\n O O1 1.0 0.666667 0.333333 0.904605 1.0000\n O O2 1.0 0.333333 0.666667 0.05900600000000001 1.0000\n O O3 1.0 0.827221 0.654442 0.653075 1.0000\n O O4 1.0 0.179049 0.358097 0.350181 1.0000\n O O5 1.0 0.827221 0.172779 0.653075 1.0000\n O O6 1.0 0.179049 0.820951 0.350181 1.0000\n O O7 1.0 0.345558 0.172779 0.653075 1.0000\n O O8 1.0 0.6419029999999999 0.820951 0.350181 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3LiTbV2O8Yb\n_chemical_formula_sum \"Rb3 Li1 Tb1 V2 O8 Yb1\"\n_cell_length_a 5.97403382\n_cell_length_b 5.97403382\n_cell_length_c 9.136743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.666667 0.333333 0.280759 1.0000\n Rb Rb2 1.0 0.333333 0.666667 0.785575 1.0000\n Rb Rb3 1.0 0.0 0.0 0.9859749999999999 1.0000\n Li Li1 1.0 0.333333 0.666667 0.49593700000000007 1.0000\n Tb Tb1 1.0 0.0 0.0 0.487644 1.0000\n V V1 1.0 0.666667 0.333333 0.717101 1.0000\n V V2 1.0 0.333333 0.666667 0.24863100000000002 1.0000\n O O1 1.0 0.666667 0.333333 0.904605 1.0000\n O O2 1.0 0.333333 0.666667 0.05900600000000001 1.0000\n O O3 1.0 0.827221 0.654442 0.653075 1.0000\n O O4 1.0 0.179049 0.358097 0.350181 1.0000\n O O5 1.0 0.827221 0.172779 0.653075 1.0000\n O O6 1.0 0.179049 0.820951 0.350181 1.0000\n O O7 1.0 0.345558 0.172779 0.653075 1.0000\n O O8 1.0 0.6419029999999999 0.820951 0.350181 1.0000\n Yb Yb1 1.0 0.804612204 0.674756098 0.6161219320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e192dfce-33fb-4fd6-8490-4e734a12f8c5", "mp_id": "mp-2229527", "action_prompt": "Insert a Ts atom in the line between atoms at indices 16 and 13, and the inserted atom must be 2.42 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV2S4N6Cl4\n_chemical_formula_sum \"Mg1 V2 S4 N6 Cl4\"\n_cell_length_a 5.82992381\n_cell_length_b 7.542384219999999\n_cell_length_c 8.391765299999998\n_cell_angle_alpha 93.86912929000002\n_cell_angle_beta 98.64564997\n_cell_angle_gamma 111.54358909\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6415760000000003 0.490591 0.478787 1.0000\n V V1 1.0 0.24911200000000006 0.01468699999999999 0.118741 1.0000\n V V2 1.0 0.7344040000000002 0.9955460000000002 0.8796800000000004 1.0000\n S S1 1.0 0.25029 0.290547 0.817802 1.0000\n S S2 1.0 0.19374699999999997 0.7697989999999998 0.40836200000000017 1.0000\n S S3 1.0 0.731014 0.718539 0.178938 1.0000\n S S4 1.0 0.804103 0.218158 0.580354 1.0000\n N N1 1.0 0.884486 0.668665 0.3383630000000002 1.0000\n N N2 1.0 0.657121 0.092107 0.704701 1.0000\n N N3 1.0 0.32546 0.910625 0.291578 1.0000\n N N4 1.0 0.9002009999999999 0.8793059999999997 0.090769 1.0000\n N N5 1.0 0.10361499999999993 0.33433799999999986 0.65948 1.0000\n N N6 1.0 0.08713599999999996 0.13326899999999992 0.91194 1.0000\n Cl Cl1 1.0 0.7212929999999999 0.6949519999999997 0.718224 1.0000\n Cl Cl2 1.0 0.6716830000000001 0.219144 0.07398700000000004 1.0000\n Cl Cl3 1.0 0.2699250000000001 0.3030719999999999 0.29684900000000014 1.0000\n Cl Cl4 1.0 0.31650199999999995 0.7916549999999999 0.9264440000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV2S4N6Cl4Ts\n_chemical_formula_sum \"Mg1 V2 S4 N6 Cl4 Ts1\"\n_cell_length_a 5.82992381\n_cell_length_b 7.542384219999999\n_cell_length_c 8.391765299999998\n_cell_angle_alpha 93.86912929000002\n_cell_angle_beta 98.64564997\n_cell_angle_gamma 111.54358909\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.6415760000000003 0.490591 0.478787 1.0000\n V V1 1.0 0.24911200000000006 0.01468699999999999 0.118741 1.0000\n V V2 1.0 0.7344040000000002 0.9955460000000002 0.8796800000000004 1.0000\n S S1 1.0 0.25029 0.290547 0.817802 1.0000\n S S2 1.0 0.19374699999999997 0.7697989999999998 0.40836200000000017 1.0000\n S S3 1.0 0.731014 0.718539 0.178938 1.0000\n S S4 1.0 0.804103 0.218158 0.580354 1.0000\n N N1 1.0 0.884486 0.668665 0.3383630000000002 1.0000\n N N2 1.0 0.657121 0.092107 0.704701 1.0000\n N N3 1.0 0.32546 0.910625 0.291578 1.0000\n N N4 1.0 0.9002009999999999 0.8793059999999997 0.090769 1.0000\n N N5 1.0 0.10361499999999993 0.33433799999999986 0.65948 1.0000\n N N6 1.0 0.08713599999999996 0.13326899999999992 0.91194 1.0000\n Cl Cl1 1.0 0.7212929999999999 0.6949519999999997 0.718224 1.0000\n Cl Cl2 1.0 0.6716830000000001 0.219144 0.07398700000000004 1.0000\n Cl Cl3 1.0 0.2699250000000001 0.3030719999999999 0.29684900000000014 1.0000\n Cl Cl4 1.0 0.31650199999999995 0.7916549999999999 0.9264440000000004 1.0000\n Ts Ts1 1.0 0.6051179830000001 0.7227057609999998 0.7779831400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4423ad3-8bfd-43dc-99c0-0d749903f73a", "mp_id": "mp-3276", "action_prompt": "Insert a Rb atom in the line between atoms at indices 9 and 13, and the inserted atom must be 3.22 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Cr4Si10\n_chemical_formula_sum \"Nb8 Cr4 Si10\"\n_cell_length_a 9.38583208\n_cell_length_b 9.38583208\n_cell_length_c 9.38583208\n_cell_angle_alpha 149.36626784000003\n_cell_angle_beta 130.27220938\n_cell_angle_gamma 59.54496795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.19212099999999988 0.936356 0.255764 1.0000\n Nb Nb2 1.0 0.807879 0.063644 0.744236 1.0000\n Nb Nb3 1.0 0.31940799999999997 0.563644 0.755764 1.0000\n Nb Nb4 1.0 0.6805919999999999 0.436356 0.244236 1.0000\n Nb Nb5 1.0 0.029845000000000007 0.643402 0.386443 1.0000\n Nb Nb6 1.0 0.970155 0.356598 0.613557 1.0000\n Nb Nb7 1.0 0.74304 0.856598 0.886443 1.0000\n Nb Nb8 1.0 0.25696 0.143402 0.113557 1.0000\n Cr Cr1 1.0 0.6934500000000002 0.94345 0.25 1.0000\n Cr Cr2 1.0 0.30655000000000004 0.55655 0.25 1.0000\n Cr Cr3 1.0 0.30654999999999993 0.05655000000000017 0.75 1.0000\n Cr Cr4 1.0 0.6934499999999997 0.4434500000000002 0.75 1.0000\n Si Si1 1.0 0.0 0.25 0.25 1.0000\n Si Si2 1.0 0.9999999999999997 0.7500000000000001 0.75 1.0000\n Si Si3 1.0 0.6524839999999997 0.570424 0.08206 1.0000\n Si Si4 1.0 0.34751599999999994 0.4295760000000004 0.9179400000000003 1.0000\n Si Si5 1.0 0.511636 0.929576 0.58206 1.0000\n Si Si6 1.0 0.488364 0.07042400000000001 0.41794 1.0000\n Si Si7 1.0 0.988167 0.7820559999999999 0.20611 1.0000\n Si Si8 1.0 0.011833000000000019 0.217944 0.79389 1.0000\n Si Si9 1.0 0.5759460000000001 0.282056 0.29389 1.0000\n Si Si10 1.0 0.424054 0.7179440000000001 0.7061100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Cr4Si10Rb\n_chemical_formula_sum \"Nb8 Cr4 Si10 Rb1\"\n_cell_length_a 9.38583208\n_cell_length_b 9.38583208\n_cell_length_c 9.38583208\n_cell_angle_alpha 149.36626784000003\n_cell_angle_beta 130.27220938\n_cell_angle_gamma 59.54496795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.19212099999999988 0.936356 0.255764 1.0000\n Nb Nb2 1.0 0.807879 0.063644 0.744236 1.0000\n Nb Nb3 1.0 0.31940799999999997 0.563644 0.755764 1.0000\n Nb Nb4 1.0 0.6805919999999999 0.436356 0.244236 1.0000\n Nb Nb5 1.0 0.029845000000000007 0.643402 0.386443 1.0000\n Nb Nb6 1.0 0.970155 0.356598 0.613557 1.0000\n Nb Nb7 1.0 0.74304 0.856598 0.886443 1.0000\n Nb Nb8 1.0 0.25696 0.143402 0.113557 1.0000\n Cr Cr1 1.0 0.6934500000000002 0.94345 0.25 1.0000\n Cr Cr2 1.0 0.30655000000000004 0.55655 0.25 1.0000\n Cr Cr3 1.0 0.30654999999999993 0.05655000000000017 0.75 1.0000\n Cr Cr4 1.0 0.6934499999999997 0.4434500000000002 0.75 1.0000\n Si Si1 1.0 0.0 0.25 0.25 1.0000\n Si Si2 1.0 0.9999999999999997 0.7500000000000001 0.75 1.0000\n Si Si3 1.0 0.6524839999999997 0.570424 0.08206 1.0000\n Si Si4 1.0 0.34751599999999994 0.4295760000000004 0.9179400000000003 1.0000\n Si Si5 1.0 0.511636 0.929576 0.58206 1.0000\n Si Si6 1.0 0.488364 0.07042400000000001 0.41794 1.0000\n Si Si7 1.0 0.988167 0.7820559999999999 0.20611 1.0000\n Si Si8 1.0 0.011833000000000019 0.217944 0.79389 1.0000\n Si Si9 1.0 0.5759460000000001 0.282056 0.29389 1.0000\n Si Si10 1.0 0.424054 0.7179440000000001 0.7061100000000002 1.0000\n Rb Rb1 1.0 0.12967064999999978 0.6681706500000001 0.5385 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e758458-83dc-4c2e-84cb-3655573e3eef", "mp_id": "mp-1209674", "action_prompt": "Insert a H atom in the line between atoms at indices 47 and 33, and the inserted atom must be 2.43 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Er4S8O36\n_chemical_formula_sum \"Rb4 Er4 S8 O36\"\n_cell_length_a 8.557369\n_cell_length_b 10.59367819\n_cell_length_c 10.1539343\n_cell_angle_alpha 120.17599367000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.331785 0.6826190000000001 0.9641610000000002 1.0000\n Rb Rb2 1.0 0.668215 0.317381 0.03583900000000001 1.0000\n Rb Rb3 1.0 0.831785 0.817381 0.535839 1.0000\n Rb Rb4 1.0 0.168215 0.182619 0.464161 1.0000\n Er Er1 1.0 0.368963 0.968176 0.717901 1.0000\n Er Er2 1.0 0.631037 0.03182400000000001 0.282099 1.0000\n Er Er3 1.0 0.868963 0.531824 0.7820990000000001 1.0000\n Er Er4 1.0 0.131037 0.468176 0.217901 1.0000\n S S1 1.0 0.131911 0.3160299999999999 0.875989 1.0000\n S S2 1.0 0.868089 0.68397 0.124011 1.0000\n S S3 1.0 0.631911 0.18397 0.624011 1.0000\n S S4 1.0 0.368089 0.81603 0.375989 1.0000\n S S5 1.0 0.196661 0.608815 0.598144 1.0000\n S S6 1.0 0.803339 0.39118499999999995 0.401856 1.0000\n S S7 1.0 0.696661 0.8911849999999999 0.901856 1.0000\n S S8 1.0 0.303339 0.108815 0.098144 1.0000\n O O1 1.0 0.790925 0.026437999999999993 0.970681 1.0000\n O O2 1.0 0.209075 0.973562 0.029319 1.0000\n O O3 1.0 0.290925 0.473562 0.529319 1.0000\n O O4 1.0 0.709075 0.526438 0.470681 1.0000\n O O5 1.0 0.205694 0.17631 0.763658 1.0000\n O O6 1.0 0.794306 0.82369 0.23634200000000002 1.0000\n O O7 1.0 0.705694 0.32369 0.736342 1.0000\n O O8 1.0 0.294306 0.6763099999999999 0.263658 1.0000\n O O9 1.0 0.300576 0.7403839999999998 0.680008 1.0000\n O O10 1.0 0.699424 0.25961599999999996 0.319992 1.0000\n O O11 1.0 0.800576 0.759616 0.8199920000000004 1.0000\n O O12 1.0 0.199424 0.240384 0.180008 1.0000\n O O13 1.0 0.391684 0.12011500000000004 0.9779210000000002 1.0000\n O O14 1.0 0.608316 0.8798849999999999 0.022079000000000005 1.0000\n O O15 1.0 0.891684 0.3798849999999999 0.522079 1.0000\n O O16 1.0 0.108316 0.620115 0.477921 1.0000\n O O17 1.0 0.116217 0.9392759999999999 0.778172 1.0000\n O O18 1.0 0.8837830000000001 0.06072400000000002 0.22182900000000008 1.0000\n O O19 1.0 0.616217 0.5607239999999999 0.721828 1.0000\n O O20 1.0 0.383783 0.439276 0.278172 1.0000\n O O21 1.0 0.251546 0.4198800000000001 0.986324 1.0000\n O O22 1.0 0.748454 0.58012 0.013676 1.0000\n O O23 1.0 0.751546 0.08012 0.513676 1.0000\n O O24 1.0 0.248454 0.9198799999999998 0.486324 1.0000\n O O25 1.0 0.013143 0.29976 0.973336 1.0000\n O O26 1.0 0.986857 0.7002399999999999 0.026664000000000007 1.0000\n O O27 1.0 0.513143 0.20023999999999997 0.526664 1.0000\n O O28 1.0 0.486857 0.7997599999999999 0.47333600000000003 1.0000\n O O29 1.0 0.06001900000000001 0.380939 0.78938 1.0000\n O O30 1.0 0.939981 0.6190609999999999 0.21062 1.0000\n O O31 1.0 0.560019 0.11906099999999999 0.71062 1.0000\n O O32 1.0 0.439981 0.880939 0.28938 1.0000\n O O33 1.0 0.5895400000000001 0.888332 0.785661 1.0000\n O O34 1.0 0.41046 0.111668 0.214339 1.0000\n O O35 1.0 0.08954 0.6116679999999999 0.714339 1.0000\n O O36 1.0 0.91046 0.388332 0.285661 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Er4S8O36H\n_chemical_formula_sum \"Rb4 Er4 S8 O36 H1\"\n_cell_length_a 8.557369\n_cell_length_b 10.59367819\n_cell_length_c 10.1539343\n_cell_angle_alpha 120.17599367000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.331785 0.6826190000000001 0.9641610000000002 1.0000\n Rb Rb2 1.0 0.668215 0.317381 0.03583900000000001 1.0000\n Rb Rb3 1.0 0.831785 0.817381 0.535839 1.0000\n Rb Rb4 1.0 0.168215 0.182619 0.464161 1.0000\n Er Er1 1.0 0.368963 0.968176 0.717901 1.0000\n Er Er2 1.0 0.631037 0.03182400000000001 0.282099 1.0000\n Er Er3 1.0 0.868963 0.531824 0.7820990000000001 1.0000\n Er Er4 1.0 0.131037 0.468176 0.217901 1.0000\n S S1 1.0 0.131911 0.3160299999999999 0.875989 1.0000\n S S2 1.0 0.868089 0.68397 0.124011 1.0000\n S S3 1.0 0.631911 0.18397 0.624011 1.0000\n S S4 1.0 0.368089 0.81603 0.375989 1.0000\n S S5 1.0 0.196661 0.608815 0.598144 1.0000\n S S6 1.0 0.803339 0.39118499999999995 0.401856 1.0000\n S S7 1.0 0.696661 0.8911849999999999 0.901856 1.0000\n S S8 1.0 0.303339 0.108815 0.098144 1.0000\n O O1 1.0 0.790925 0.026437999999999993 0.970681 1.0000\n O O2 1.0 0.209075 0.973562 0.029319 1.0000\n O O3 1.0 0.290925 0.473562 0.529319 1.0000\n O O4 1.0 0.709075 0.526438 0.470681 1.0000\n O O5 1.0 0.205694 0.17631 0.763658 1.0000\n O O6 1.0 0.794306 0.82369 0.23634200000000002 1.0000\n O O7 1.0 0.705694 0.32369 0.736342 1.0000\n O O8 1.0 0.294306 0.6763099999999999 0.263658 1.0000\n O O9 1.0 0.300576 0.7403839999999998 0.680008 1.0000\n O O10 1.0 0.699424 0.25961599999999996 0.319992 1.0000\n O O11 1.0 0.800576 0.759616 0.8199920000000004 1.0000\n O O12 1.0 0.199424 0.240384 0.180008 1.0000\n O O13 1.0 0.391684 0.12011500000000004 0.9779210000000002 1.0000\n O O14 1.0 0.608316 0.8798849999999999 0.022079000000000005 1.0000\n O O15 1.0 0.891684 0.3798849999999999 0.522079 1.0000\n O O16 1.0 0.108316 0.620115 0.477921 1.0000\n O O17 1.0 0.116217 0.9392759999999999 0.778172 1.0000\n O O18 1.0 0.8837830000000001 0.06072400000000002 0.22182900000000008 1.0000\n O O19 1.0 0.616217 0.5607239999999999 0.721828 1.0000\n O O20 1.0 0.383783 0.439276 0.278172 1.0000\n O O21 1.0 0.251546 0.4198800000000001 0.986324 1.0000\n O O22 1.0 0.748454 0.58012 0.013676 1.0000\n O O23 1.0 0.751546 0.08012 0.513676 1.0000\n O O24 1.0 0.248454 0.9198799999999998 0.486324 1.0000\n O O25 1.0 0.013143 0.29976 0.973336 1.0000\n O O26 1.0 0.986857 0.7002399999999999 0.026664000000000007 1.0000\n O O27 1.0 0.513143 0.20023999999999997 0.526664 1.0000\n O O28 1.0 0.486857 0.7997599999999999 0.47333600000000003 1.0000\n O O29 1.0 0.06001900000000001 0.380939 0.78938 1.0000\n O O30 1.0 0.939981 0.6190609999999999 0.21062 1.0000\n O O31 1.0 0.560019 0.11906099999999999 0.71062 1.0000\n O O32 1.0 0.439981 0.880939 0.28938 1.0000\n O O33 1.0 0.5895400000000001 0.888332 0.785661 1.0000\n O O34 1.0 0.41046 0.111668 0.214339 1.0000\n O O35 1.0 0.08954 0.6116679999999999 0.714339 1.0000\n O O36 1.0 0.91046 0.388332 0.285661 1.0000\n H H1 1.0 0.557144728 0.6644022399999999 0.271546536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f9f7bee-ab34-4874-b4dc-01c495972c9f", "mp_id": "mp-1046822", "action_prompt": "Insert a Ce atom in the line between atoms at indices 13 and 8, and the inserted atom must be 1.51 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Nb4Mo2O16\n_chemical_formula_sum \"Mg4 Nb4 Mo2 O16\"\n_cell_length_a 10.20057655\n_cell_length_b 10.20057655\n_cell_length_c 5.3367818399999996\n_cell_angle_alpha 89.64553634000002\n_cell_angle_beta 89.64553634000002\n_cell_angle_gamma 34.28455373999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8746800000000002 0.5760359999999999 0.262813 1.0000\n Mg Mg2 1.0 0.423964 0.12532 0.23718699999999998 1.0000\n Mg Mg3 1.0 0.12532 0.423964 0.737187 1.0000\n Mg Mg4 1.0 0.576036 0.87468 0.7628129999999999 1.0000\n Nb Nb1 1.0 0.04022000000000008 0.7219399999999999 0.24351499999999998 1.0000\n Nb Nb2 1.0 0.2780600000000002 0.9597799999999997 0.256485 1.0000\n Nb Nb3 1.0 0.95978 0.2780599999999999 0.756485 1.0000\n Nb Nb4 1.0 0.72194 0.04022 0.743515 1.0000\n Mo Mo1 1.0 0.6529400000000001 0.3470599999999999 0.25 1.0000\n Mo Mo2 1.0 0.3470600000000001 0.6529399999999999 0.7499999999999999 1.0000\n O O1 1.0 0.045780000000000216 0.8131469999999997 0.575067 1.0000\n O O2 1.0 0.186853 0.95422 0.924933 1.0000\n O O3 1.0 0.9542200000000002 0.18685299999999994 0.424933 1.0000\n O O4 1.0 0.8131470000000001 0.04577999999999999 0.07506699999999998 1.0000\n O O5 1.0 0.31962300000000005 0.562758 0.09283099999999998 1.0000\n O O6 1.0 0.437242 0.680377 0.407169 1.0000\n O O7 1.0 0.680377 0.43724199999999996 0.907169 1.0000\n O O8 1.0 0.5627580000000001 0.31962299999999993 0.592831 1.0000\n O O9 1.0 0.9203910000000003 0.7103229999999998 0.94403 1.0000\n O O10 1.0 0.289677 0.079609 0.55597 1.0000\n O O11 1.0 0.45309100000000013 0.158274 0.8713429999999999 1.0000\n O O12 1.0 0.8417260000000001 0.5469089999999999 0.628657 1.0000\n O O13 1.0 0.5469090000000003 0.8417259999999998 0.128657 1.0000\n O O14 1.0 0.15827400000000003 0.453091 0.371343 1.0000\n O O15 1.0 0.7103230000000004 0.9203909999999998 0.44403 1.0000\n O O16 1.0 0.07960900000000001 0.289677 0.05597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Nb4Mo2O16Ce\n_chemical_formula_sum \"Mg4 Nb4 Mo2 O16 Ce1\"\n_cell_length_a 10.20057655\n_cell_length_b 10.20057655\n_cell_length_c 5.3367818399999996\n_cell_angle_alpha 89.64553634000002\n_cell_angle_beta 89.64553634000002\n_cell_angle_gamma 34.28455373999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8746800000000002 0.5760359999999999 0.262813 1.0000\n Mg Mg2 1.0 0.423964 0.12532 0.23718699999999998 1.0000\n Mg Mg3 1.0 0.12532 0.423964 0.737187 1.0000\n Mg Mg4 1.0 0.576036 0.87468 0.7628129999999999 1.0000\n Nb Nb1 1.0 0.04022000000000008 0.7219399999999999 0.24351499999999998 1.0000\n Nb Nb2 1.0 0.2780600000000002 0.9597799999999997 0.256485 1.0000\n Nb Nb3 1.0 0.95978 0.2780599999999999 0.756485 1.0000\n Nb Nb4 1.0 0.72194 0.04022 0.743515 1.0000\n Mo Mo1 1.0 0.6529400000000001 0.3470599999999999 0.25 1.0000\n Mo Mo2 1.0 0.3470600000000001 0.6529399999999999 0.7499999999999999 1.0000\n O O1 1.0 0.045780000000000216 0.8131469999999997 0.575067 1.0000\n O O2 1.0 0.186853 0.95422 0.924933 1.0000\n O O3 1.0 0.9542200000000002 0.18685299999999994 0.424933 1.0000\n O O4 1.0 0.8131470000000001 0.04577999999999999 0.07506699999999998 1.0000\n O O5 1.0 0.31962300000000005 0.562758 0.09283099999999998 1.0000\n O O6 1.0 0.437242 0.680377 0.407169 1.0000\n O O7 1.0 0.680377 0.43724199999999996 0.907169 1.0000\n O O8 1.0 0.5627580000000001 0.31962299999999993 0.592831 1.0000\n O O9 1.0 0.9203910000000003 0.7103229999999998 0.94403 1.0000\n O O10 1.0 0.289677 0.079609 0.55597 1.0000\n O O11 1.0 0.45309100000000013 0.158274 0.8713429999999999 1.0000\n O O12 1.0 0.8417260000000001 0.5469089999999999 0.628657 1.0000\n O O13 1.0 0.5469090000000003 0.8417259999999998 0.128657 1.0000\n O O14 1.0 0.15827400000000003 0.453091 0.371343 1.0000\n O O15 1.0 0.7103230000000004 0.9203909999999998 0.44403 1.0000\n O O16 1.0 0.07960900000000001 0.289677 0.05597 1.0000\n Ce Ce1 1.0 0.7019633420000001 0.25486832 0.19647050199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "555afbb9-ee07-4a51-86ae-96a877b12d85", "mp_id": "mp-680260", "action_prompt": "Insert a Ag atom in the line between atoms at indices 29 and 39, and the inserted atom must be 6.26 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti45Se16\n_chemical_formula_sum \"Ti45 Se16\"\n_cell_length_a 3.46536314\n_cell_length_b 16.45968269\n_cell_length_c 17.78670843\n_cell_angle_alpha 91.56831076999998\n_cell_angle_beta 95.59008839999998\n_cell_angle_gamma 90.00577845\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.2720820000000001 0.343642 0.544038 1.0000\n Ti Ti2 1.0 0.6586240000000004 0.9324650000000001 0.31500700000000004 1.0000\n Ti Ti3 1.0 0.6480110000000002 0.530293 0.28766800000000003 1.0000\n Ti Ti4 1.0 0.622681 0.332741 0.243109 1.0000\n Ti Ti5 1.0 0.44085300000000016 0.440657 0.880934 1.0000\n Ti Ti6 1.0 0.35854800000000003 0.470068 0.713078 1.0000\n Ti Ti7 1.0 0.381169 0.667896 0.756511 1.0000\n Ti Ti8 1.0 0.47338300000000005 0.631721 0.9422699999999999 1.0000\n Ti Ti9 1.0 0.5678510000000001 0.16572500000000004 0.13417500000000002 1.0000\n Ti Ti10 1.0 0.9656480000000001 0.955208 0.926487 1.0000\n Ti Ti11 1.0 0.7334360000000001 0.6579640000000003 0.45605300000000004 1.0000\n Ti Ti12 1.0 0.561692 0.5588720000000003 0.11884200000000002 1.0000\n Ti Ti13 1.0 0.697818 0.099882 0.400997 1.0000\n Ti Ti14 1.0 0.134378 0.06622 0.268462 1.0000\n Ti Ti15 1.0 0.7402460000000003 0.860882 0.473486 1.0000\n Ti Ti16 1.0 0.302717 0.9008039999999999 0.598986 1.0000\n Ti Ti17 1.0 0.7820870000000003 0.019702 0.561967 1.0000\n Ti Ti18 1.0 0.18493800000000007 0.251365 0.372788 1.0000\n Ti Ti19 1.0 0.782024 0.485622 0.559007 1.0000\n Ti Ti20 1.0 0.18394700000000003 0.79553 0.359799 1.0000\n Ti Ti21 1.0 0.26202800000000004 0.139767 0.526533 1.0000\n Ti Ti22 1.0 0.9948190000000002 0.796265 0.9861500000000001 1.0000\n Ti Ti23 1.0 0.09235700000000004 0.8750560000000003 0.17863300000000004 1.0000\n Ti Ti24 1.0 0.000769000000000056 0.500121 0.9996690000000001 1.0000\n Ti Ti25 1.0 0.8976530000000004 0.336388 0.793906 1.0000\n Ti Ti26 1.0 0.912761 0.125263 0.821081 1.0000\n Ti Ti27 1.0 0.9156580000000001 0.550664 0.827504 1.0000\n Ti Ti28 1.0 0.088223 0.44943 0.172967 1.0000\n Ti Ti29 1.0 0.523201 0.908822 0.04239 1.0000\n Ti Ti30 1.0 0.43500200000000006 0.834475 0.865738 1.0000\n Ti Ti31 1.0 0.528904 0.368709 0.05775600000000001 1.0000\n Ti Ti32 1.0 0.554731 0.753876 0.104718 1.0000\n Ti Ti33 1.0 0.293221 0.614649 0.579614 1.0000\n Ti Ti34 1.0 0.10667200000000004 0.663323 0.206116 1.0000\n Ti Ti35 1.0 0.8214580000000004 0.205706 0.639975 1.0000\n Ti Ti36 1.0 0.4473150000000003 0.24610999999999997 0.8951260000000003 1.0000\n Ti Ti37 1.0 0.007373000000000001 0.20353 0.013517 1.0000\n Ti Ti38 1.0 0.868313 0.9346920000000001 0.730169 1.0000\n Ti Ti39 1.0 0.711706 0.38629 0.420649 1.0000\n Ti Ti40 1.0 0.2236170000000001 0.515476 0.440904 1.0000\n Ti Ti41 1.0 0.34497400000000017 0.068765 0.683853 1.0000\n Ti Ti42 1.0 0.21880900000000014 0.980607 0.43720000000000014 1.0000\n Ti Ti43 1.0 0.48025000000000023 0.09133500000000001 0.9564400000000001 1.0000\n Ti Ti44 1.0 0.817958 0.74945 0.62775 1.0000\n Ti Ti45 1.0 0.038417 0.045042 0.072395 1.0000\n Se Se1 1.0 0.02939500000000001 0.6502410000000001 0.054005 1.0000\n Se Se2 1.0 0.17961600000000008 0.636394 0.34717 1.0000\n Se Se3 1.0 0.3764810000000002 0.218502 0.7498910000000002 1.0000\n Se Se4 1.0 0.6387360000000002 0.184352 0.27897900000000003 1.0000\n Se Se5 1.0 0.9726230000000003 0.34958 0.9461720000000001 1.0000\n Se Se6 1.0 0.2635990000000001 0.758323 0.518521 1.0000\n Se Se7 1.0 0.589437 0.9978809999999999 0.174861 1.0000\n Se Se8 1.0 0.07087300000000003 0.288873 0.140507 1.0000\n Se Se9 1.0 0.36423900000000015 0.816545 0.721096 1.0000\n Se Se10 1.0 0.16150500000000004 0.415381 0.31854400000000005 1.0000\n Se Se11 1.0 0.8437200000000004 0.584734 0.681752 1.0000\n Se Se12 1.0 0.6289810000000002 0.781879 0.24991900000000003 1.0000\n Se Se13 1.0 0.8273940000000001 0.36468 0.653012 1.0000\n Se Se14 1.0 0.739463 0.242646 0.482073 1.0000\n Se Se15 1.0 0.41465500000000016 0.0027129999999999984 0.823807 1.0000\n Se Se16 1.0 0.932009 0.711228 0.859153 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti45Se16Ag\n_chemical_formula_sum \"Ti45 Se16 Ag1\"\n_cell_length_a 3.46536314\n_cell_length_b 16.45968269\n_cell_length_c 17.78670843\n_cell_angle_alpha 91.56831076999998\n_cell_angle_beta 95.59008839999998\n_cell_angle_gamma 90.00577845\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.2720820000000001 0.343642 0.544038 1.0000\n Ti Ti2 1.0 0.6586240000000004 0.9324650000000001 0.31500700000000004 1.0000\n Ti Ti3 1.0 0.6480110000000002 0.530293 0.28766800000000003 1.0000\n Ti Ti4 1.0 0.622681 0.332741 0.243109 1.0000\n Ti Ti5 1.0 0.44085300000000016 0.440657 0.880934 1.0000\n Ti Ti6 1.0 0.35854800000000003 0.470068 0.713078 1.0000\n Ti Ti7 1.0 0.381169 0.667896 0.756511 1.0000\n Ti Ti8 1.0 0.47338300000000005 0.631721 0.9422699999999999 1.0000\n Ti Ti9 1.0 0.5678510000000001 0.16572500000000004 0.13417500000000002 1.0000\n Ti Ti10 1.0 0.9656480000000001 0.955208 0.926487 1.0000\n Ti Ti11 1.0 0.7334360000000001 0.6579640000000003 0.45605300000000004 1.0000\n Ti Ti12 1.0 0.561692 0.5588720000000003 0.11884200000000002 1.0000\n Ti Ti13 1.0 0.697818 0.099882 0.400997 1.0000\n Ti Ti14 1.0 0.134378 0.06622 0.268462 1.0000\n Ti Ti15 1.0 0.7402460000000003 0.860882 0.473486 1.0000\n Ti Ti16 1.0 0.302717 0.9008039999999999 0.598986 1.0000\n Ti Ti17 1.0 0.7820870000000003 0.019702 0.561967 1.0000\n Ti Ti18 1.0 0.18493800000000007 0.251365 0.372788 1.0000\n Ti Ti19 1.0 0.782024 0.485622 0.559007 1.0000\n Ti Ti20 1.0 0.18394700000000003 0.79553 0.359799 1.0000\n Ti Ti21 1.0 0.26202800000000004 0.139767 0.526533 1.0000\n Ti Ti22 1.0 0.9948190000000002 0.796265 0.9861500000000001 1.0000\n Ti Ti23 1.0 0.09235700000000004 0.8750560000000003 0.17863300000000004 1.0000\n Ti Ti24 1.0 0.000769000000000056 0.500121 0.9996690000000001 1.0000\n Ti Ti25 1.0 0.8976530000000004 0.336388 0.793906 1.0000\n Ti Ti26 1.0 0.912761 0.125263 0.821081 1.0000\n Ti Ti27 1.0 0.9156580000000001 0.550664 0.827504 1.0000\n Ti Ti28 1.0 0.088223 0.44943 0.172967 1.0000\n Ti Ti29 1.0 0.523201 0.908822 0.04239 1.0000\n Ti Ti30 1.0 0.43500200000000006 0.834475 0.865738 1.0000\n Ti Ti31 1.0 0.528904 0.368709 0.05775600000000001 1.0000\n Ti Ti32 1.0 0.554731 0.753876 0.104718 1.0000\n Ti Ti33 1.0 0.293221 0.614649 0.579614 1.0000\n Ti Ti34 1.0 0.10667200000000004 0.663323 0.206116 1.0000\n Ti Ti35 1.0 0.8214580000000004 0.205706 0.639975 1.0000\n Ti Ti36 1.0 0.4473150000000003 0.24610999999999997 0.8951260000000003 1.0000\n Ti Ti37 1.0 0.007373000000000001 0.20353 0.013517 1.0000\n Ti Ti38 1.0 0.868313 0.9346920000000001 0.730169 1.0000\n Ti Ti39 1.0 0.711706 0.38629 0.420649 1.0000\n Ti Ti40 1.0 0.2236170000000001 0.515476 0.440904 1.0000\n Ti Ti41 1.0 0.34497400000000017 0.068765 0.683853 1.0000\n Ti Ti42 1.0 0.21880900000000014 0.980607 0.43720000000000014 1.0000\n Ti Ti43 1.0 0.48025000000000023 0.09133500000000001 0.9564400000000001 1.0000\n Ti Ti44 1.0 0.817958 0.74945 0.62775 1.0000\n Ti Ti45 1.0 0.038417 0.045042 0.072395 1.0000\n Se Se1 1.0 0.02939500000000001 0.6502410000000001 0.054005 1.0000\n Se Se2 1.0 0.17961600000000008 0.636394 0.34717 1.0000\n Se Se3 1.0 0.3764810000000002 0.218502 0.7498910000000002 1.0000\n Se Se4 1.0 0.6387360000000002 0.184352 0.27897900000000003 1.0000\n Se Se5 1.0 0.9726230000000003 0.34958 0.9461720000000001 1.0000\n Se Se6 1.0 0.2635990000000001 0.758323 0.518521 1.0000\n Se Se7 1.0 0.589437 0.9978809999999999 0.174861 1.0000\n Se Se8 1.0 0.07087300000000003 0.288873 0.140507 1.0000\n Se Se9 1.0 0.36423900000000015 0.816545 0.721096 1.0000\n Se Se10 1.0 0.16150500000000004 0.415381 0.31854400000000005 1.0000\n Se Se11 1.0 0.8437200000000004 0.584734 0.681752 1.0000\n Se Se12 1.0 0.6289810000000002 0.781879 0.24991900000000003 1.0000\n Se Se13 1.0 0.8273940000000001 0.36468 0.653012 1.0000\n Se Se14 1.0 0.739463 0.242646 0.482073 1.0000\n Se Se15 1.0 0.41465500000000016 0.0027129999999999984 0.823807 1.0000\n Se Se16 1.0 0.932009 0.711228 0.859153 1.0000\n Ag Ag1 1.0 0.2887235800000001 0.6137276920000001 0.571752872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee3cbc61-d797-4a25-98ee-488eeaebd3c5", "mp_id": "mp-756331", "action_prompt": "Insert a Er atom in the line between atoms at indices 6 and 5, and the inserted atom must be 5.63 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti3Co5O16\n_chemical_formula_sum \"Li4 Ti3 Co5 O16\"\n_cell_length_a 5.72685104\n_cell_length_b 5.726851039999999\n_cell_length_c 9.31004518\n_cell_angle_alpha 89.68678152000001\n_cell_angle_beta 89.68678152000001\n_cell_angle_gamma 60.89370059999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6711000000000001 0.6711 0.8884269999999999 1.0000\n Li Li2 1.0 0.987985 0.9879850000000001 0.994689 1.0000\n Li Li3 1.0 0.993914 0.993914 0.49911 1.0000\n Li Li4 1.0 0.337168 0.337168 0.395715 1.0000\n Ti Ti1 1.0 0.832908 0.339138 0.212011 1.0000\n Ti Ti2 1.0 0.33913799999999994 0.832908 0.212011 1.0000\n Ti Ti3 1.0 0.170483 0.170483 0.712701 1.0000\n Co Co1 1.0 0.6671740000000002 0.6671740000000002 0.48477699999999996 1.0000\n Co Co2 1.0 0.8265960000000004 0.826596 0.214071 1.0000\n Co Co3 1.0 0.336319 0.336319 0.979143 1.0000\n Co Co4 1.0 0.66187 0.166971 0.708931 1.0000\n Co Co5 1.0 0.16697100000000004 0.66187 0.708931 1.0000\n O O1 1.0 0.8286540000000001 0.335882 0.602833 1.0000\n O O2 1.0 0.524189 0.524189 0.345268 1.0000\n O O3 1.0 0.6653030000000001 0.665303 0.097757 1.0000\n O O4 1.0 0.9953409999999998 0.9953410000000001 0.310692 1.0000\n O O5 1.0 0.994201 0.9942010000000001 0.807239 1.0000\n O O6 1.0 0.335882 0.8286540000000001 0.602833 1.0000\n O O7 1.0 0.9582680000000002 0.52654 0.34679899999999997 1.0000\n O O8 1.0 0.5265399999999999 0.9582680000000001 0.34679899999999997 1.0000\n O O9 1.0 0.170811 0.170811 0.100815 1.0000\n O O10 1.0 0.8332890000000001 0.833289 0.608329 1.0000\n O O11 1.0 0.48466000000000004 0.044923000000000005 0.8431949999999999 1.0000\n O O12 1.0 0.04492299999999999 0.48466000000000004 0.8431949999999999 1.0000\n O O13 1.0 0.33741500000000013 0.337415 0.601996 1.0000\n O O14 1.0 0.664908 0.171593 0.102505 1.0000\n O O15 1.0 0.479519 0.479519 0.833144 1.0000\n O O16 1.0 0.171593 0.664908 0.102505 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3Co5O16Er\n_chemical_formula_sum \"Li4 Ti3 Co5 O16 Er1\"\n_cell_length_a 5.72685104\n_cell_length_b 5.726851039999999\n_cell_length_c 9.31004518\n_cell_angle_alpha 89.68678152000001\n_cell_angle_beta 89.68678152000001\n_cell_angle_gamma 60.89370059999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6711000000000001 0.6711 0.8884269999999999 1.0000\n Li Li2 1.0 0.987985 0.9879850000000001 0.994689 1.0000\n Li Li3 1.0 0.993914 0.993914 0.49911 1.0000\n Li Li4 1.0 0.337168 0.337168 0.395715 1.0000\n Ti Ti1 1.0 0.832908 0.339138 0.212011 1.0000\n Ti Ti2 1.0 0.33913799999999994 0.832908 0.212011 1.0000\n Ti Ti3 1.0 0.170483 0.170483 0.712701 1.0000\n Co Co1 1.0 0.6671740000000002 0.6671740000000002 0.48477699999999996 1.0000\n Co Co2 1.0 0.8265960000000004 0.826596 0.214071 1.0000\n Co Co3 1.0 0.336319 0.336319 0.979143 1.0000\n Co Co4 1.0 0.66187 0.166971 0.708931 1.0000\n Co Co5 1.0 0.16697100000000004 0.66187 0.708931 1.0000\n O O1 1.0 0.8286540000000001 0.335882 0.602833 1.0000\n O O2 1.0 0.524189 0.524189 0.345268 1.0000\n O O3 1.0 0.6653030000000001 0.665303 0.097757 1.0000\n O O4 1.0 0.9953409999999998 0.9953410000000001 0.310692 1.0000\n O O5 1.0 0.994201 0.9942010000000001 0.807239 1.0000\n O O6 1.0 0.335882 0.8286540000000001 0.602833 1.0000\n O O7 1.0 0.9582680000000002 0.52654 0.34679899999999997 1.0000\n O O8 1.0 0.5265399999999999 0.9582680000000001 0.34679899999999997 1.0000\n O O9 1.0 0.170811 0.170811 0.100815 1.0000\n O O10 1.0 0.8332890000000001 0.833289 0.608329 1.0000\n O O11 1.0 0.48466000000000004 0.044923000000000005 0.8431949999999999 1.0000\n O O12 1.0 0.04492299999999999 0.48466000000000004 0.8431949999999999 1.0000\n O O13 1.0 0.33741500000000013 0.337415 0.601996 1.0000\n O O14 1.0 0.664908 0.171593 0.102505 1.0000\n O O15 1.0 0.479519 0.479519 0.833144 1.0000\n O O16 1.0 0.171593 0.664908 0.102505 1.0000\n Er Er1 1.0 0.3199113299999999 0.7573915499999999 0.26908966 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03b0fad3-d78d-48e5-83fa-97e85974fc8c", "mp_id": "mp-1227411", "action_prompt": "Insert a Ca atom in the line between atoms at indices 4 and 14, and the inserted atom must be 6.13 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Ni2W2O12Ca\n_chemical_formula_sum \"Ba2 Sr2 Ni2 W2 O12 Ca1\"\n_cell_length_a 5.73439911\n_cell_length_b 5.73435315\n_cell_length_c 9.9321412\n_cell_angle_alpha 73.22091339\n_cell_angle_beta 90.00004487000001\n_cell_angle_gamma 59.99966143999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.12499999999999996 0.75 0.375001 1.0000\n Ba Ba2 1.0 0.6249999999999998 0.7500020000000002 0.874999 1.0000\n Sr Sr1 1.0 0.3749989999999999 0.2500010000000001 0.125 1.0000\n Sr Sr2 1.0 0.8750010000000001 0.25 0.625001 1.0000\n Ni Ni1 1.0 0.25000300000000003 0.5000039999999999 0.749999 1.0000\n Ni Ni2 1.0 0.749998 0.49999600000000005 0.250003 1.0000\n W W1 1.0 0.5000009999999998 0.999998 0.500003 1.0000\n W W2 1.0 0.999999 2.9999999999729056e-06 0.999996 1.0000\n O O1 1.0 0.13849399999999995 0.24100500000000005 0.379496 1.0000\n O O2 1.0 0.638493 0.24100399999999997 0.879498 1.0000\n O O3 1.0 0.6205010000000001 0.24100400000000005 0.3794969999999999 1.0000\n O O4 1.0 0.12050199999999996 0.24100600000000014 0.8794969999999999 1.0000\n O O5 1.0 0.6205010000000001 0.7589990000000001 0.37949999999999995 1.0000\n O O6 1.0 0.12050099999999991 0.7589970000000001 0.8794989999999999 1.0000\n O O7 1.0 0.8794990000000001 0.758994 0.1205 1.0000\n O O8 1.0 0.37949900000000003 0.7589949999999999 0.620503 1.0000\n O O9 1.0 0.8795 0.241002 0.1205 1.0000\n O O10 1.0 0.379498 0.24100299999999997 0.620503 1.0000\n O O11 1.0 0.3615060000000001 0.7589949999999999 0.1205 1.0000\n O O12 1.0 0.861508 0.7589930000000001 0.620504 1.0000\n Ca Ca1 1.0 0.773114176 0.71522469 0.226885331 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63ec9b9e-ab98-4cb9-9175-332b65967261", "mp_id": "mp-1029771", "action_prompt": "Insert a Cs atom in the line between atoms at indices 18 and 16, and the inserted atom must be 10.01 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca8Re4N12\n_chemical_formula_sum \"Ca8 Re4 N12\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca8Re4N12Cs\n_chemical_formula_sum \"Ca8 Re4 N12 Cs1\"\n_cell_length_a 6.06534937\n_cell_length_b 10.75755626\n_cell_length_c 12.34777212\n_cell_angle_alpha 89.98624235\n_cell_angle_beta 89.98780477000001\n_cell_angle_gamma 27.525234260000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 3.430000000009837e-06 0.449031 0.63152956 1.0000\n Ca Ca2 1.0 0.9999965700000001 0.550969 0.36847044000000007 1.0000\n Ca Ca3 1.0 0.9999977499999998 0.05088427 0.13153188 1.0000\n Ca Ca4 1.0 2.2499999997123024e-06 0.9491157300000002 0.8684681200000002 1.0000\n Ca Ca5 1.0 0.9999947399999998 0.1414008 0.58101063 1.0000\n Ca Ca6 1.0 5.260000000172194e-06 0.8585992 0.4189893700000001 1.0000\n Ca Ca7 1.0 6.10000000000426e-06 0.35853302 0.08105133 1.0000\n Ca Ca8 1.0 0.9999938999999997 0.64146698 0.9189486700000002 1.0000\n Re Re1 1.0 0.9999950399999998 0.25959894000000006 0.8457443900000001 1.0000\n Re Re2 1.0 4.9599999999079215e-06 0.7404010600000002 0.15425561 1.0000\n Re Re3 1.0 4.239999999947268e-06 0.24049907000000006 0.34570535 1.0000\n Re Re4 1.0 0.9999957599999992 0.7595009300000002 0.65429465 1.0000\n N N1 1.0 3.7599999999490933e-06 0.15349538000000001 0.96845381 1.0000\n N N2 1.0 0.9999962399999998 0.84650462 0.03154619000000001 1.0000\n N N3 1.0 0.9999969399999998 0.34650386 0.4684220100000001 1.0000\n N N4 1.0 3.059999999942603e-06 0.65349614 0.53157799 1.0000\n N N5 1.0 0.99999415 0.42777629 0.8761973300000002 1.0000\n N N6 1.0 5.849999999954874e-06 0.57222371 0.12380267000000002 1.0000\n N N7 1.0 4.999999999999291e-06 0.0722786 0.37619418 1.0000\n N N8 1.0 0.9999949999999999 0.9277214000000003 0.62380582 1.0000\n N N9 1.0 0.5001983299999996 0.46411714000000004 0.74994473 1.0000\n N N10 1.0 0.5002163099999999 0.03567475 0.25005864 1.0000\n N N11 1.0 0.4998016699999999 0.53588286 0.25005527000000005 1.0000\n N N12 1.0 0.49978369000000006 0.96432525 0.7499413600000002 1.0000\n Cs Cs1 1.0 0.8759954954000001 0.38369457644 0.8141969394000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39b436f4-d192-4730-8143-dc5f0cf1ebd2", "mp_id": "mp-863407", "action_prompt": "Insert a Cd atom in the line between atoms at indices 7 and 20, and the inserted atom must be 0.88 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe6Si12O36\n_chemical_formula_sum \"Li12 Fe6 Si12 O36\"\n_cell_length_a 7.188922\n_cell_length_b 9.89052\n_cell_length_c 10.284294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.788328 0.243957 0.0 1.0000\n Li Li2 1.0 0.77256 0.7676640000000001 0.0 1.0000\n Li Li3 1.0 0.29038499999999995 0.458066 0.22894799999999998 1.0000\n Li Li4 1.0 0.217706 0.035138 0.23206400000000002 1.0000\n Li Li5 1.0 0.7822939999999999 0.535138 0.267936 1.0000\n Li Li6 1.0 0.709615 0.958066 0.271052 1.0000\n Li Li7 1.0 0.22744 0.267664 0.4999999999999999 1.0000\n Li Li8 1.0 0.211672 0.743957 0.4999999999999999 1.0000\n Li Li9 1.0 0.709615 0.958066 0.728948 1.0000\n Li Li10 1.0 0.7822939999999999 0.535138 0.732064 1.0000\n Li Li11 1.0 0.217706 0.035138 0.767936 1.0000\n Li Li12 1.0 0.29038499999999995 0.458066 0.771052 1.0000\n Fe Fe1 1.0 0.250186 0.246322 0.0 1.0000\n Fe Fe2 1.0 0.983736 0.021707000000000004 0.0 1.0000\n Fe Fe3 1.0 0.518214 0.46823 0.0 1.0000\n Fe Fe4 1.0 0.016264 0.521707 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.481786 0.96823 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.749814 0.746322 0.4999999999999999 1.0000\n Si Si1 1.0 0.9843509999999996 0.530048 0.0 1.0000\n Si Si2 1.0 0.516122 0.965689 0.0 1.0000\n Si Si3 1.0 0.025631 0.753375 0.22553500000000004 1.0000\n Si Si4 1.0 0.476626 0.742489 0.225047 1.0000\n Si Si5 1.0 0.523374 0.24248900000000004 0.274953 1.0000\n Si Si6 1.0 0.974369 0.253375 0.274465 1.0000\n Si Si7 1.0 0.483878 0.465689 0.4999999999999999 1.0000\n Si Si8 1.0 0.015649 0.030048000000000002 0.4999999999999999 1.0000\n Si Si9 1.0 0.974369 0.253375 0.725535 1.0000\n Si Si10 1.0 0.523374 0.24248900000000004 0.725047 1.0000\n Si Si11 1.0 0.476626 0.742489 0.774953 1.0000\n Si Si12 1.0 0.025631 0.753375 0.774465 1.0000\n O O1 1.0 0.305824 0.024964 0.0 1.0000\n O O2 1.0 0.6936849999999999 0.065677 0.0 1.0000\n O O3 1.0 0.192241 0.468534 0.0 1.0000\n O O4 1.0 0.8059679999999998 0.431362 0.0 1.0000\n O O5 1.0 0.043697 0.1941 0.135534 1.0000\n O O6 1.0 0.557619 0.857315 0.121204 1.0000\n O O7 1.0 0.946941 0.636536 0.123208 1.0000\n O O8 1.0 0.443468 0.302018 0.139121 1.0000\n O O9 1.0 0.950657 0.8995850000000001 0.175358 1.0000\n O O10 1.0 0.537274 0.5909590000000001 0.181139 1.0000\n O O11 1.0 0.7490689999999998 0.256756 0.276385 1.0000\n O O12 1.0 0.250931 0.7567560000000001 0.22361500000000004 1.0000\n O O13 1.0 0.4627259999999999 0.090959 0.318861 1.0000\n O O14 1.0 0.049343 0.3995850000000001 0.324642 1.0000\n O O15 1.0 0.556532 0.8020180000000001 0.360879 1.0000\n O O16 1.0 0.05305899999999999 0.136536 0.376792 1.0000\n O O17 1.0 0.442381 0.357315 0.378796 1.0000\n O O18 1.0 0.956303 0.6941 0.364466 1.0000\n O O19 1.0 0.694176 0.524964 0.4999999999999999 1.0000\n O O20 1.0 0.306315 0.565677 0.4999999999999999 1.0000\n O O21 1.0 0.194032 0.931362 0.4999999999999999 1.0000\n O O22 1.0 0.8077589999999998 0.968534 0.4999999999999999 1.0000\n O O23 1.0 0.956303 0.6941 0.635534 1.0000\n O O24 1.0 0.442381 0.357315 0.621204 1.0000\n O O25 1.0 0.05305899999999999 0.136536 0.623208 1.0000\n O O26 1.0 0.556532 0.8020180000000001 0.639121 1.0000\n O O27 1.0 0.049343 0.3995850000000001 0.675358 1.0000\n O O28 1.0 0.4627259999999999 0.090959 0.681139 1.0000\n O O29 1.0 0.250931 0.7567560000000001 0.776385 1.0000\n O O30 1.0 0.7490689999999998 0.256756 0.723615 1.0000\n O O31 1.0 0.537274 0.5909590000000001 0.818861 1.0000\n O O32 1.0 0.950657 0.8995850000000001 0.824642 1.0000\n O O33 1.0 0.443468 0.302018 0.860879 1.0000\n O O34 1.0 0.946941 0.636536 0.876792 1.0000\n O O35 1.0 0.557619 0.857315 0.8787959999999999 1.0000\n O O36 1.0 0.043697 0.1941 0.8644659999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe6Si12O36Cd\n_chemical_formula_sum \"Li12 Fe6 Si12 O36 Cd1\"\n_cell_length_a 7.188922\n_cell_length_b 9.89052\n_cell_length_c 10.284294\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.788328 0.243957 0.0 1.0000\n Li Li2 1.0 0.77256 0.7676640000000001 0.0 1.0000\n Li Li3 1.0 0.29038499999999995 0.458066 0.22894799999999998 1.0000\n Li Li4 1.0 0.217706 0.035138 0.23206400000000002 1.0000\n Li Li5 1.0 0.7822939999999999 0.535138 0.267936 1.0000\n Li Li6 1.0 0.709615 0.958066 0.271052 1.0000\n Li Li7 1.0 0.22744 0.267664 0.4999999999999999 1.0000\n Li Li8 1.0 0.211672 0.743957 0.4999999999999999 1.0000\n Li Li9 1.0 0.709615 0.958066 0.728948 1.0000\n Li Li10 1.0 0.7822939999999999 0.535138 0.732064 1.0000\n Li Li11 1.0 0.217706 0.035138 0.767936 1.0000\n Li Li12 1.0 0.29038499999999995 0.458066 0.771052 1.0000\n Fe Fe1 1.0 0.250186 0.246322 0.0 1.0000\n Fe Fe2 1.0 0.983736 0.021707000000000004 0.0 1.0000\n Fe Fe3 1.0 0.518214 0.46823 0.0 1.0000\n Fe Fe4 1.0 0.016264 0.521707 0.4999999999999999 1.0000\n Fe Fe5 1.0 0.481786 0.96823 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.749814 0.746322 0.4999999999999999 1.0000\n Si Si1 1.0 0.9843509999999996 0.530048 0.0 1.0000\n Si Si2 1.0 0.516122 0.965689 0.0 1.0000\n Si Si3 1.0 0.025631 0.753375 0.22553500000000004 1.0000\n Si Si4 1.0 0.476626 0.742489 0.225047 1.0000\n Si Si5 1.0 0.523374 0.24248900000000004 0.274953 1.0000\n Si Si6 1.0 0.974369 0.253375 0.274465 1.0000\n Si Si7 1.0 0.483878 0.465689 0.4999999999999999 1.0000\n Si Si8 1.0 0.015649 0.030048000000000002 0.4999999999999999 1.0000\n Si Si9 1.0 0.974369 0.253375 0.725535 1.0000\n Si Si10 1.0 0.523374 0.24248900000000004 0.725047 1.0000\n Si Si11 1.0 0.476626 0.742489 0.774953 1.0000\n Si Si12 1.0 0.025631 0.753375 0.774465 1.0000\n O O1 1.0 0.305824 0.024964 0.0 1.0000\n O O2 1.0 0.6936849999999999 0.065677 0.0 1.0000\n O O3 1.0 0.192241 0.468534 0.0 1.0000\n O O4 1.0 0.8059679999999998 0.431362 0.0 1.0000\n O O5 1.0 0.043697 0.1941 0.135534 1.0000\n O O6 1.0 0.557619 0.857315 0.121204 1.0000\n O O7 1.0 0.946941 0.636536 0.123208 1.0000\n O O8 1.0 0.443468 0.302018 0.139121 1.0000\n O O9 1.0 0.950657 0.8995850000000001 0.175358 1.0000\n O O10 1.0 0.537274 0.5909590000000001 0.181139 1.0000\n O O11 1.0 0.7490689999999998 0.256756 0.276385 1.0000\n O O12 1.0 0.250931 0.7567560000000001 0.22361500000000004 1.0000\n O O13 1.0 0.4627259999999999 0.090959 0.318861 1.0000\n O O14 1.0 0.049343 0.3995850000000001 0.324642 1.0000\n O O15 1.0 0.556532 0.8020180000000001 0.360879 1.0000\n O O16 1.0 0.05305899999999999 0.136536 0.376792 1.0000\n O O17 1.0 0.442381 0.357315 0.378796 1.0000\n O O18 1.0 0.956303 0.6941 0.364466 1.0000\n O O19 1.0 0.694176 0.524964 0.4999999999999999 1.0000\n O O20 1.0 0.306315 0.565677 0.4999999999999999 1.0000\n O O21 1.0 0.194032 0.931362 0.4999999999999999 1.0000\n O O22 1.0 0.8077589999999998 0.968534 0.4999999999999999 1.0000\n O O23 1.0 0.956303 0.6941 0.635534 1.0000\n O O24 1.0 0.442381 0.357315 0.621204 1.0000\n O O25 1.0 0.05305899999999999 0.136536 0.623208 1.0000\n O O26 1.0 0.556532 0.8020180000000001 0.639121 1.0000\n O O27 1.0 0.049343 0.3995850000000001 0.675358 1.0000\n O O28 1.0 0.4627259999999999 0.090959 0.681139 1.0000\n O O29 1.0 0.250931 0.7567560000000001 0.776385 1.0000\n O O30 1.0 0.7490689999999998 0.256756 0.723615 1.0000\n O O31 1.0 0.537274 0.5909590000000001 0.818861 1.0000\n O O32 1.0 0.950657 0.8995850000000001 0.824642 1.0000\n O O33 1.0 0.443468 0.302018 0.860879 1.0000\n O O34 1.0 0.946941 0.636536 0.876792 1.0000\n O O35 1.0 0.557619 0.857315 0.8787959999999999 1.0000\n O O36 1.0 0.043697 0.1941 0.8644659999999998 1.0000\n Cd Cd1 1.0 0.159022397 0.746622294 0.42232640499999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2e8264c4-edae-4423-9a56-0d4fb3a6a62b", "mp_id": "mp-625502", "action_prompt": "Insert a Lr atom in the line between atoms at indices 9 and 17, and the inserted atom must be 1.61 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural H4W4O14\n_chemical_formula_sum \"H4 W4 O14\"\n_cell_length_a 7.35320502\n_cell_length_b 7.35320502\n_cell_length_c 7.35320502\n_cell_angle_alpha 119.62842942999998\n_cell_angle_beta 119.62842942999998\n_cell_angle_gamma 90.64479304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.3417899999999999 0.8417900000000003 0.4999999999999998 1.0000\n H H2 1.0 0.1582099999999999 0.6582100000000002 0.4999999999999998 1.0000\n H H3 1.0 0.40821 0.40821000000000013 0.0 1.0000\n H H4 1.0 0.59179 0.5917900000000003 0.0 1.0000\n W W1 1.0 0.8750000000000002 0.12499999999999997 0.24999999999999994 1.0000\n W W2 1.0 0.8750000000000002 0.6250000000000002 0.75 1.0000\n W W3 1.0 0.8750000000000002 0.12500000000000008 0.75 1.0000\n W W4 1.0 0.375 0.12499999999999997 0.24999999999999994 1.0000\n O O1 1.0 0.186209 0.1862090000000001 0.0 1.0000\n O O2 1.0 0.8137910000000004 0.8137910000000004 0.0 1.0000\n O O3 1.0 0.18108 0.8189200000000002 0.0 1.0000\n O O4 1.0 0.81892 0.18108000000000005 0.0 1.0000\n O O5 1.0 0.18108 0.18108000000000005 0.36216 1.0000\n O O6 1.0 0.81892 0.8189200000000002 0.63784 1.0000\n O O7 1.0 0.563791 0.06379099999999992 0.4999999999999998 1.0000\n O O8 1.0 0.936209 0.43620900000000007 0.4999999999999998 1.0000\n O O9 1.0 0.5689200000000003 0.43107999999999996 0.4999999999999998 1.0000\n O O10 1.0 0.9310800000000002 0.06891999999999991 0.4999999999999998 1.0000\n O O11 1.0 0.5689200000000003 0.06892000000000004 0.13784 1.0000\n O O12 1.0 0.9310800000000004 0.43108 0.86216 1.0000\n O O13 1.0 0.25 0.7500000000000003 0.4999999999999998 1.0000\n O O14 1.0 0.5 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural H4W4O14Lr\n_chemical_formula_sum \"H4 W4 O14 Lr1\"\n_cell_length_a 7.35320502\n_cell_length_b 7.35320502\n_cell_length_c 7.35320502\n_cell_angle_alpha 119.62842942999998\n_cell_angle_beta 119.62842942999998\n_cell_angle_gamma 90.64479304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.3417899999999999 0.8417900000000003 0.4999999999999998 1.0000\n H H2 1.0 0.1582099999999999 0.6582100000000002 0.4999999999999998 1.0000\n H H3 1.0 0.40821 0.40821000000000013 0.0 1.0000\n H H4 1.0 0.59179 0.5917900000000003 0.0 1.0000\n W W1 1.0 0.8750000000000002 0.12499999999999997 0.24999999999999994 1.0000\n W W2 1.0 0.8750000000000002 0.6250000000000002 0.75 1.0000\n W W3 1.0 0.8750000000000002 0.12500000000000008 0.75 1.0000\n W W4 1.0 0.375 0.12499999999999997 0.24999999999999994 1.0000\n O O1 1.0 0.186209 0.1862090000000001 0.0 1.0000\n O O2 1.0 0.8137910000000004 0.8137910000000004 0.0 1.0000\n O O3 1.0 0.18108 0.8189200000000002 0.0 1.0000\n O O4 1.0 0.81892 0.18108000000000005 0.0 1.0000\n O O5 1.0 0.18108 0.18108000000000005 0.36216 1.0000\n O O6 1.0 0.81892 0.8189200000000002 0.63784 1.0000\n O O7 1.0 0.563791 0.06379099999999992 0.4999999999999998 1.0000\n O O8 1.0 0.936209 0.43620900000000007 0.4999999999999998 1.0000\n O O9 1.0 0.5689200000000003 0.43107999999999996 0.4999999999999998 1.0000\n O O10 1.0 0.9310800000000002 0.06891999999999991 0.4999999999999998 1.0000\n O O11 1.0 0.5689200000000003 0.06892000000000004 0.13784 1.0000\n O O12 1.0 0.9310800000000004 0.43108 0.86216 1.0000\n O O13 1.0 0.25 0.7500000000000003 0.4999999999999998 1.0000\n O O14 1.0 0.5 0.49999999999999994 0.0 1.0000\n Lr Lr1 1.0 0.8379525340000005 0.6603475740000002 0.10299999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "776c9533-5565-4baf-afbf-2e188212b3e7", "mp_id": "mp-1189241", "action_prompt": "Insert a La atom in the line between atoms at indices 5 and 9, and the inserted atom must be 5.67 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd4As8Au4\n_chemical_formula_sum \"Gd4 As8 Au4\"\n_cell_length_a 4.04655659\n_cell_length_b 4.04655659\n_cell_length_c 20.504219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.1389069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.262793 0.262793 0.382769 1.0000\n Gd Gd2 1.0 0.737207 0.737207 0.617231 1.0000\n Gd Gd3 1.0 0.762793 0.7627930000000004 0.117231 1.0000\n Gd Gd4 1.0 0.237207 0.237207 0.8827690000000001 1.0000\n As As1 1.0 0.763032 0.763032 0.345321 1.0000\n As As2 1.0 0.23696799999999993 0.236968 0.654679 1.0000\n As As3 1.0 0.263032 0.263032 0.154679 1.0000\n As As4 1.0 0.7369679999999997 0.736968 0.8453209999999999 1.0000\n As As5 1.0 0.227251 0.7727490000000004 0.4999999999999999 1.0000\n As As6 1.0 0.27274899999999985 0.727251 0.0 1.0000\n As As7 1.0 0.772749 0.227251 0.4999999999999999 1.0000\n As As8 1.0 0.727251 0.272749 0.0 1.0000\n Au Au1 1.0 0.2659 0.7659 0.25 1.0000\n Au Au2 1.0 0.2341 0.7341 0.75 1.0000\n Au Au3 1.0 0.7341 0.23410000000000009 0.75 1.0000\n Au Au4 1.0 0.7658999999999997 0.2659 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd4As8Au4La\n_chemical_formula_sum \"Gd4 As8 Au4 La1\"\n_cell_length_a 4.04655659\n_cell_length_b 4.04655659\n_cell_length_c 20.504219\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.1389069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.262793 0.262793 0.382769 1.0000\n Gd Gd2 1.0 0.737207 0.737207 0.617231 1.0000\n Gd Gd3 1.0 0.762793 0.7627930000000004 0.117231 1.0000\n Gd Gd4 1.0 0.237207 0.237207 0.8827690000000001 1.0000\n As As1 1.0 0.763032 0.763032 0.345321 1.0000\n As As2 1.0 0.23696799999999993 0.236968 0.654679 1.0000\n As As3 1.0 0.263032 0.263032 0.154679 1.0000\n As As4 1.0 0.7369679999999997 0.736968 0.8453209999999999 1.0000\n As As5 1.0 0.227251 0.7727490000000004 0.4999999999999999 1.0000\n As As6 1.0 0.27274899999999985 0.727251 0.0 1.0000\n As As7 1.0 0.772749 0.227251 0.4999999999999999 1.0000\n As As8 1.0 0.727251 0.272749 0.0 1.0000\n Au Au1 1.0 0.2659 0.7659 0.25 1.0000\n Au Au2 1.0 0.2341 0.7341 0.75 1.0000\n Au Au3 1.0 0.7341 0.23410000000000009 0.75 1.0000\n Au Au4 1.0 0.7658999999999997 0.2659 0.25 1.0000\n La La1 1.0 0.25192445799999996 0.441906294 0.381023178 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24aeb989-0601-4ecf-90aa-7be907baa7e9", "mp_id": "mp-1304294", "action_prompt": "Insert a Ni atom in the line between atoms at indices 5 and 6, and the inserted atom must be 2.17 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn2CoO6\n_chemical_formula_sum \"Li3 Mn2 Co1 O6\"\n_cell_length_a 5.23924799\n_cell_length_b 5.25225266\n_cell_length_c 5.10120777\n_cell_angle_alpha 59.026436149999995\n_cell_angle_beta 101.16203305000002\n_cell_angle_gamma 112.05130355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499972 0.4999910000000001 0.9998029999999999 1.0000\n Li Li2 1.0 0.500091 0.83285 0.334056 1.0000\n Li Li3 1.0 0.5000369999999997 0.169393 0.661392 1.0000\n Mn Mn1 1.0 0.9998909999999999 0.33025 0.339488 1.0000\n Mn Mn2 1.0 1.8000000000068607e-05 0.663782 0.672422 1.0000\n Co Co1 1.0 0.00012999999999997088 0.0025769999999999444 0.994946 1.0000\n O O1 1.0 0.228519 0.720382 0.006897 1.0000\n O O2 1.0 0.212879 0.084746 0.349385 1.0000\n O O3 1.0 0.24050100000000002 0.41200700000000007 0.64285 1.0000\n O O4 1.0 0.7714609999999998 0.272839 0.006687 1.0000\n O O5 1.0 0.7869889999999999 0.565978 0.349238 1.0000\n O O6 1.0 0.759511 0.945205 0.642836 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn2CoO6Ni\n_chemical_formula_sum \"Li3 Mn2 Co1 O6 Ni1\"\n_cell_length_a 5.23924799\n_cell_length_b 5.25225266\n_cell_length_c 5.10120777\n_cell_angle_alpha 59.026436149999995\n_cell_angle_beta 101.16203305000002\n_cell_angle_gamma 112.05130355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499972 0.4999910000000001 0.9998029999999999 1.0000\n Li Li2 1.0 0.500091 0.83285 0.334056 1.0000\n Li Li3 1.0 0.5000369999999997 0.169393 0.661392 1.0000\n Mn Mn1 1.0 0.9998909999999999 0.33025 0.339488 1.0000\n Mn Mn2 1.0 1.8000000000068607e-05 0.663782 0.672422 1.0000\n Co Co1 1.0 0.00012999999999997088 0.0025769999999999444 0.994946 1.0000\n O O1 1.0 0.228519 0.720382 0.006897 1.0000\n O O2 1.0 0.212879 0.084746 0.349385 1.0000\n O O3 1.0 0.24050100000000002 0.41200700000000007 0.64285 1.0000\n O O4 1.0 0.7714609999999998 0.272839 0.006687 1.0000\n O O5 1.0 0.7869889999999999 0.565978 0.349238 1.0000\n O O6 1.0 0.759511 0.945205 0.642836 1.0000\n Ni Ni1 1.0 0.10998510899999998 0.347841205 0.519694431 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5367317d-f3e2-4617-86c0-1ea0c6449f9e", "mp_id": "mp-1220773", "action_prompt": "Insert a Br atom in the line between atoms at indices 25 and 36, and the inserted atom must be 3.14 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni43Ge3B12\n_chemical_formula_sum \"Ni43 Ge3 B12\"\n_cell_length_a 12.81606664\n_cell_length_b 12.816066640000003\n_cell_length_c 12.81606681\n_cell_angle_alpha 33.555098560000026\n_cell_angle_beta 33.55509856000001\n_cell_angle_gamma 33.55509869000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0022589999999999637 0.661729 0.336712 1.0000\n Ni Ni2 1.0 0.499871 0.163425 0.836653 1.0000\n Ni Ni3 1.0 0.16943300000000017 0.829088 0.16943299999999997 1.0000\n Ni Ni4 1.0 0.6681760000000001 0.3320400000000001 0.668176 1.0000\n Ni Ni5 1.0 0.33671200000000023 0.661729 0.002259 1.0000\n Ni Ni6 1.0 0.8366530000000001 0.16342500000000007 0.4998709999999999 1.0000\n Ni Ni7 1.0 0.8290880000000002 0.169433 0.16943299999999997 1.0000\n Ni Ni8 1.0 0.3320400000000006 0.6681760000000001 0.668176 1.0000\n Ni Ni9 1.0 0.661729 0.0022589999999999824 0.336712 1.0000\n Ni Ni10 1.0 0.16342500000000001 0.49987100000000007 0.836653 1.0000\n Ni Ni11 1.0 0.16342500000000001 0.8366530000000002 0.4998709999999999 1.0000\n Ni Ni12 1.0 0.6617290000000001 0.3367120000000001 0.002259 1.0000\n Ni Ni13 1.0 0.666473 0.332066 0.332066 1.0000\n Ni Ni14 1.0 0.1683539999999999 0.8316670000000002 0.831667 1.0000\n Ni Ni15 1.0 0.3320659999999999 0.666473 0.332066 1.0000\n Ni Ni16 1.0 0.831667 0.168354 0.831667 1.0000\n Ni Ni17 1.0 0.3320659999999996 0.332066 0.666473 1.0000\n Ni Ni18 1.0 0.8316669999999998 0.8316670000000002 0.16835399999999998 1.0000\n Ni Ni19 1.0 0.4998710000000003 0.8366530000000002 0.163425 1.0000\n Ni Ni20 1.0 0.002258999999999929 0.3367120000000001 0.661729 1.0000\n Ni Ni21 1.0 0.336712 0.002259000000000045 0.661729 1.0000\n Ni Ni22 1.0 0.8366529999999999 0.4998710000000002 0.163425 1.0000\n Ni Ni23 1.0 0.16943300000000008 0.169433 0.829088 1.0000\n Ni Ni24 1.0 0.6681760000000001 0.6681760000000001 0.33203999999999995 1.0000\n Ni Ni25 1.0 0.00014300000000000006 0.00014300000000000006 0.000143 1.0000\n Ni Ni26 1.0 0.499837 0.499837 0.49983699999999986 1.0000\n Ni Ni27 1.0 0.572903 0.04536200000000001 0.572903 1.0000\n Ni Ni28 1.0 0.071661 0.547133 0.071661 1.0000\n Ni Ni29 1.0 0.045361999999999986 0.5729030000000002 0.572903 1.0000\n Ni Ni30 1.0 0.547133 0.071661 0.071661 1.0000\n Ni Ni31 1.0 0.8094960000000003 0.809496 0.8094959999999999 1.0000\n Ni Ni32 1.0 0.3089329999999999 0.3089330000000001 0.308933 1.0000\n Ni Ni33 1.0 0.572903 0.5729030000000002 0.045362 1.0000\n Ni Ni34 1.0 0.07166100000000003 0.07166099999999999 0.547133 1.0000\n Ni Ni35 1.0 0.9287679999999999 0.45200500000000005 0.928768 1.0000\n Ni Ni36 1.0 0.42850300000000063 0.9524800000000001 0.428503 1.0000\n Ni Ni37 1.0 0.4520049999999995 0.9287680000000005 0.928768 1.0000\n Ni Ni38 1.0 0.9524800000000001 0.428503 0.428503 1.0000\n Ni Ni39 1.0 0.6904770000000002 0.690477 0.690477 1.0000\n Ni Ni40 1.0 0.190527 0.19052700000000006 0.19052699999999997 1.0000\n Ni Ni41 1.0 0.9287679999999998 0.9287680000000005 0.4520049999999999 1.0000\n Ni Ni42 1.0 0.42850300000000024 0.42850299999999997 0.95248 1.0000\n Ni Ni43 1.0 0.37495899999999993 0.374959 0.374959 1.0000\n Ge Ge1 1.0 0.8750050000000017 0.875005 0.875005 1.0000\n Ge Ge2 1.0 0.12504400000000002 0.125044 0.125044 1.0000\n Ge Ge3 1.0 0.6250399999999999 0.62504 0.62504 1.0000\n B B1 1.0 0.4105539999999998 0.8631320000000001 0.863132 1.0000\n B B2 1.0 0.9100920000000001 0.363212 0.363212 1.0000\n B B3 1.0 0.636443 0.08990699999999999 0.636443 1.0000\n B B4 1.0 0.13720600000000005 0.589413 0.137206 1.0000\n B B5 1.0 0.863132 0.863132 0.410554 1.0000\n B B6 1.0 0.3632120000000001 0.36321200000000003 0.910092 1.0000\n B B7 1.0 0.08990700000000032 0.6364430000000001 0.636443 1.0000\n B B8 1.0 0.589413 0.137206 0.137206 1.0000\n B B9 1.0 0.8631319999999999 0.410554 0.863132 1.0000\n B B10 1.0 0.363212 0.910092 0.363212 1.0000\n B B11 1.0 0.636443 0.636443 0.089907 1.0000\n B B12 1.0 0.13720599999999997 0.13720600000000005 0.589413 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni43Ge3B12Br\n_chemical_formula_sum \"Ni43 Ge3 B12 Br1\"\n_cell_length_a 12.81606664\n_cell_length_b 12.816066640000003\n_cell_length_c 12.81606681\n_cell_angle_alpha 33.555098560000026\n_cell_angle_beta 33.55509856000001\n_cell_angle_gamma 33.55509869000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0022589999999999637 0.661729 0.336712 1.0000\n Ni Ni2 1.0 0.499871 0.163425 0.836653 1.0000\n Ni Ni3 1.0 0.16943300000000017 0.829088 0.16943299999999997 1.0000\n Ni Ni4 1.0 0.6681760000000001 0.3320400000000001 0.668176 1.0000\n Ni Ni5 1.0 0.33671200000000023 0.661729 0.002259 1.0000\n Ni Ni6 1.0 0.8366530000000001 0.16342500000000007 0.4998709999999999 1.0000\n Ni Ni7 1.0 0.8290880000000002 0.169433 0.16943299999999997 1.0000\n Ni Ni8 1.0 0.3320400000000006 0.6681760000000001 0.668176 1.0000\n Ni Ni9 1.0 0.661729 0.0022589999999999824 0.336712 1.0000\n Ni Ni10 1.0 0.16342500000000001 0.49987100000000007 0.836653 1.0000\n Ni Ni11 1.0 0.16342500000000001 0.8366530000000002 0.4998709999999999 1.0000\n Ni Ni12 1.0 0.6617290000000001 0.3367120000000001 0.002259 1.0000\n Ni Ni13 1.0 0.666473 0.332066 0.332066 1.0000\n Ni Ni14 1.0 0.1683539999999999 0.8316670000000002 0.831667 1.0000\n Ni Ni15 1.0 0.3320659999999999 0.666473 0.332066 1.0000\n Ni Ni16 1.0 0.831667 0.168354 0.831667 1.0000\n Ni Ni17 1.0 0.3320659999999996 0.332066 0.666473 1.0000\n Ni Ni18 1.0 0.8316669999999998 0.8316670000000002 0.16835399999999998 1.0000\n Ni Ni19 1.0 0.4998710000000003 0.8366530000000002 0.163425 1.0000\n Ni Ni20 1.0 0.002258999999999929 0.3367120000000001 0.661729 1.0000\n Ni Ni21 1.0 0.336712 0.002259000000000045 0.661729 1.0000\n Ni Ni22 1.0 0.8366529999999999 0.4998710000000002 0.163425 1.0000\n Ni Ni23 1.0 0.16943300000000008 0.169433 0.829088 1.0000\n Ni Ni24 1.0 0.6681760000000001 0.6681760000000001 0.33203999999999995 1.0000\n Ni Ni25 1.0 0.00014300000000000006 0.00014300000000000006 0.000143 1.0000\n Ni Ni26 1.0 0.499837 0.499837 0.49983699999999986 1.0000\n Ni Ni27 1.0 0.572903 0.04536200000000001 0.572903 1.0000\n Ni Ni28 1.0 0.071661 0.547133 0.071661 1.0000\n Ni Ni29 1.0 0.045361999999999986 0.5729030000000002 0.572903 1.0000\n Ni Ni30 1.0 0.547133 0.071661 0.071661 1.0000\n Ni Ni31 1.0 0.8094960000000003 0.809496 0.8094959999999999 1.0000\n Ni Ni32 1.0 0.3089329999999999 0.3089330000000001 0.308933 1.0000\n Ni Ni33 1.0 0.572903 0.5729030000000002 0.045362 1.0000\n Ni Ni34 1.0 0.07166100000000003 0.07166099999999999 0.547133 1.0000\n Ni Ni35 1.0 0.9287679999999999 0.45200500000000005 0.928768 1.0000\n Ni Ni36 1.0 0.42850300000000063 0.9524800000000001 0.428503 1.0000\n Ni Ni37 1.0 0.4520049999999995 0.9287680000000005 0.928768 1.0000\n Ni Ni38 1.0 0.9524800000000001 0.428503 0.428503 1.0000\n Ni Ni39 1.0 0.6904770000000002 0.690477 0.690477 1.0000\n Ni Ni40 1.0 0.190527 0.19052700000000006 0.19052699999999997 1.0000\n Ni Ni41 1.0 0.9287679999999998 0.9287680000000005 0.4520049999999999 1.0000\n Ni Ni42 1.0 0.42850300000000024 0.42850299999999997 0.95248 1.0000\n Ni Ni43 1.0 0.37495899999999993 0.374959 0.374959 1.0000\n Ge Ge1 1.0 0.8750050000000017 0.875005 0.875005 1.0000\n Ge Ge2 1.0 0.12504400000000002 0.125044 0.125044 1.0000\n Ge Ge3 1.0 0.6250399999999999 0.62504 0.62504 1.0000\n B B1 1.0 0.4105539999999998 0.8631320000000001 0.863132 1.0000\n B B2 1.0 0.9100920000000001 0.363212 0.363212 1.0000\n B B3 1.0 0.636443 0.08990699999999999 0.636443 1.0000\n B B4 1.0 0.13720600000000005 0.589413 0.137206 1.0000\n B B5 1.0 0.863132 0.863132 0.410554 1.0000\n B B6 1.0 0.3632120000000001 0.36321200000000003 0.910092 1.0000\n B B7 1.0 0.08990700000000032 0.6364430000000001 0.636443 1.0000\n B B8 1.0 0.589413 0.137206 0.137206 1.0000\n B B9 1.0 0.8631319999999999 0.410554 0.863132 1.0000\n B B10 1.0 0.363212 0.910092 0.363212 1.0000\n B B11 1.0 0.636443 0.636443 0.089907 1.0000\n B B12 1.0 0.13720599999999997 0.13720600000000005 0.589413 1.0000\n Br Br1 1.0 0.48481775199999977 0.6345213340000001 0.6345213339999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c3b664c-d319-450c-95c2-2a4416ece1cb", "mp_id": "mp-1246779", "action_prompt": "Insert a Th atom in the line between atoms at indices 22 and 21, and the inserted atom must be 1.57 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Hf4N12\n_chemical_formula_sum \"Ba10 Hf4 N12\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Hf4N12Th\n_chemical_formula_sum \"Ba10 Hf4 N12 Th1\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n Th Th1 1.0 0.5325141460000001 0.279049167 0.46827626099999975 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68f0c2b5-ae3c-41a5-8ed8-4666ac433804", "mp_id": "mp-11639", "action_prompt": "Insert a Fe atom in the line between atoms at indices 10 and 5, and the inserted atom must be 8.20 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Ge2S6\n_chemical_formula_sum \"Rb4 Ge2 S6\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Ge2S6Fe\n_chemical_formula_sum \"Rb4 Ge2 S6 Fe1\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n Fe Fe1 1.0 0.4850591988400001 0.5933470165200002 0.51263689612 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4bb0288b-69ac-4287-8d29-227d577932f5", "mp_id": "mp-697575", "action_prompt": "Insert a Hf atom in the line between atoms at indices 7 and 19, and the inserted atom must be 2.97 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Zn4H16\n_chemical_formula_sum \"Rb8 Zn4 H16\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Zn4H16Hf\n_chemical_formula_sum \"Rb8 Zn4 H16 Hf1\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n Hf Hf1 1.0 0.31659999524000004 0.39481679289000005 0.21747965555999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c464a909-574f-4f70-a1ec-9d89bc477def", "mp_id": "mp-1200784", "action_prompt": "Insert a Db atom in the line between atoms at indices 35 and 22, and the inserted atom must be 2.82 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn2H12Cl4O22\n_chemical_formula_sum \"Sn2 H12 Cl4 O22\"\n_cell_length_a 7.26600482\n_cell_length_b 7.26600482\n_cell_length_c 9.984168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.0 0.0 0.523851 1.0000\n Sn Sn2 1.0 0.0 0.0 0.023851 1.0000\n H H1 1.0 0.819055 0.21687699999999996 0.661812 1.0000\n H H2 1.0 0.783123 0.602178 0.661812 1.0000\n H H3 1.0 0.397822 0.18094499999999997 0.661812 1.0000\n H H4 1.0 0.18094500000000002 0.7831229999999999 0.16181199999999998 1.0000\n H H5 1.0 0.21687699999999996 0.39782199999999995 0.16181199999999998 1.0000\n H H6 1.0 0.602178 0.819055 0.16181199999999998 1.0000\n H H7 1.0 0.048086000000000004 0.296648 0.724598 1.0000\n H H8 1.0 0.703352 0.751439 0.724598 1.0000\n H H9 1.0 0.24856099999999987 0.9519139999999999 0.724598 1.0000\n H H10 1.0 0.9519139999999999 0.7033519999999999 0.22459799999999996 1.0000\n H H11 1.0 0.296648 0.248561 0.22459799999999996 1.0000\n H H12 1.0 0.751439 0.04808599999999998 0.22459799999999996 1.0000\n Cl Cl1 1.0 0.666667 0.333333 0.40715799999999996 1.0000\n Cl Cl2 1.0 0.33333300000000005 0.666667 0.907158 1.0000\n Cl Cl3 1.0 0.33333300000000005 0.666667 0.479456 1.0000\n Cl Cl4 1.0 0.666667 0.333333 0.9794559999999999 1.0000\n O O1 1.0 0.922266 0.172258 0.685762 1.0000\n O O2 1.0 0.827742 0.750008 0.685762 1.0000\n O O3 1.0 0.249992 0.077734 0.685762 1.0000\n O O4 1.0 0.07773399999999986 0.8277419999999996 0.185762 1.0000\n O O5 1.0 0.172258 0.249992 0.185762 1.0000\n O O6 1.0 0.750008 0.922266 0.185762 1.0000\n O O7 1.0 0.159774 0.695386 0.529373 1.0000\n O O8 1.0 0.304614 0.46438799999999986 0.529373 1.0000\n O O9 1.0 0.535612 0.8402259999999997 0.529373 1.0000\n O O10 1.0 0.840226 0.304614 0.029372999999999996 1.0000\n O O11 1.0 0.695386 0.535612 0.029372999999999996 1.0000\n O O12 1.0 0.464388 0.159774 0.029372999999999996 1.0000\n O O13 1.0 0.33333300000000005 0.666667 0.333503 1.0000\n O O14 1.0 0.666667 0.333333 0.8335029999999999 1.0000\n O O15 1.0 0.743056 0.549778 0.360256 1.0000\n O O16 1.0 0.450222 0.19327799999999998 0.360256 1.0000\n O O17 1.0 0.806722 0.256944 0.360256 1.0000\n O O18 1.0 0.256944 0.4502219999999999 0.8602559999999999 1.0000\n O O19 1.0 0.549778 0.806722 0.8602559999999999 1.0000\n O O20 1.0 0.1932780000000001 0.743056 0.8602559999999999 1.0000\n O O21 1.0 0.666667 0.333333 0.555911 1.0000\n O O22 1.0 0.33333300000000005 0.666667 0.055911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn2H12Cl4O22Db\n_chemical_formula_sum \"Sn2 H12 Cl4 O22 Db1\"\n_cell_length_a 7.26600482\n_cell_length_b 7.26600482\n_cell_length_c 9.984168\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.0 0.0 0.523851 1.0000\n Sn Sn2 1.0 0.0 0.0 0.023851 1.0000\n H H1 1.0 0.819055 0.21687699999999996 0.661812 1.0000\n H H2 1.0 0.783123 0.602178 0.661812 1.0000\n H H3 1.0 0.397822 0.18094499999999997 0.661812 1.0000\n H H4 1.0 0.18094500000000002 0.7831229999999999 0.16181199999999998 1.0000\n H H5 1.0 0.21687699999999996 0.39782199999999995 0.16181199999999998 1.0000\n H H6 1.0 0.602178 0.819055 0.16181199999999998 1.0000\n H H7 1.0 0.048086000000000004 0.296648 0.724598 1.0000\n H H8 1.0 0.703352 0.751439 0.724598 1.0000\n H H9 1.0 0.24856099999999987 0.9519139999999999 0.724598 1.0000\n H H10 1.0 0.9519139999999999 0.7033519999999999 0.22459799999999996 1.0000\n H H11 1.0 0.296648 0.248561 0.22459799999999996 1.0000\n H H12 1.0 0.751439 0.04808599999999998 0.22459799999999996 1.0000\n Cl Cl1 1.0 0.666667 0.333333 0.40715799999999996 1.0000\n Cl Cl2 1.0 0.33333300000000005 0.666667 0.907158 1.0000\n Cl Cl3 1.0 0.33333300000000005 0.666667 0.479456 1.0000\n Cl Cl4 1.0 0.666667 0.333333 0.9794559999999999 1.0000\n O O1 1.0 0.922266 0.172258 0.685762 1.0000\n O O2 1.0 0.827742 0.750008 0.685762 1.0000\n O O3 1.0 0.249992 0.077734 0.685762 1.0000\n O O4 1.0 0.07773399999999986 0.8277419999999996 0.185762 1.0000\n O O5 1.0 0.172258 0.249992 0.185762 1.0000\n O O6 1.0 0.750008 0.922266 0.185762 1.0000\n O O7 1.0 0.159774 0.695386 0.529373 1.0000\n O O8 1.0 0.304614 0.46438799999999986 0.529373 1.0000\n O O9 1.0 0.535612 0.8402259999999997 0.529373 1.0000\n O O10 1.0 0.840226 0.304614 0.029372999999999996 1.0000\n O O11 1.0 0.695386 0.535612 0.029372999999999996 1.0000\n O O12 1.0 0.464388 0.159774 0.029372999999999996 1.0000\n O O13 1.0 0.33333300000000005 0.666667 0.333503 1.0000\n O O14 1.0 0.666667 0.333333 0.8335029999999999 1.0000\n O O15 1.0 0.743056 0.549778 0.360256 1.0000\n O O16 1.0 0.450222 0.19327799999999998 0.360256 1.0000\n O O17 1.0 0.806722 0.256944 0.360256 1.0000\n O O18 1.0 0.256944 0.4502219999999999 0.8602559999999999 1.0000\n O O19 1.0 0.549778 0.806722 0.8602559999999999 1.0000\n O O20 1.0 0.1932780000000001 0.743056 0.8602559999999999 1.0000\n O O21 1.0 0.666667 0.333333 0.555911 1.0000\n O O22 1.0 0.33333300000000005 0.666667 0.055911 1.0000\n Db Db1 1.0 0.22205336800000003 0.36772723999999996 0.582364472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42434f6b-fde9-415b-866e-6cd8d9832be1", "mp_id": "mp-3824", "action_prompt": "Insert a Sb atom in the line between atoms at indices 10 and 4, and the inserted atom must be 1.93 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9Ni2S6\n_chemical_formula_sum \"Ta9 Ni2 S6\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9Ni2S6Sb\n_chemical_formula_sum \"Ta9 Ni2 S6 Sb1\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.4920559416000001 0.7708089476800001 0.38699999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dd6eb44-af5a-477d-9e2d-80a92d1a0787", "mp_id": "mp-758121", "action_prompt": "Insert a V atom in the line between atoms at indices 10 and 16, and the inserted atom must be 3.98 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4C6O18\n_chemical_formula_sum \"Fe4 C6 O18\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4C6O18V\n_chemical_formula_sum \"Fe4 C6 O18 V1\"\n_cell_length_a 7.63148901\n_cell_length_b 7.63148901\n_cell_length_c 7.63148831\n_cell_angle_alpha 109.07792927\n_cell_angle_beta 109.07792927\n_cell_angle_gamma 109.07792998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.541237 0.041554 0.170744 1.0000\n Fe Fe2 1.0 0.04155400000000001 0.170744 0.541237 1.0000\n Fe Fe3 1.0 0.45905199999999985 0.459052 0.4590520000000001 1.0000\n Fe Fe4 1.0 0.17074399999999995 0.5412369999999997 0.041554 1.0000\n C C1 1.0 0.25988399999999995 0.1749880000000001 0.9422470000000001 1.0000\n C C2 1.0 0.9422469999999996 0.259884 0.17498800000000006 1.0000\n C C3 1.0 0.806424 0.412588 0.598784 1.0000\n C C4 1.0 0.4125880000000001 0.598784 0.8064240000000003 1.0000\n C C5 1.0 0.598784 0.806424 0.41258800000000007 1.0000\n C C6 1.0 0.17498799999999992 0.942247 0.259884 1.0000\n O O1 1.0 0.35837 0.06746300000000001 0.944552 1.0000\n O O2 1.0 0.775866 0.08454800000000003 0.108849 1.0000\n O O3 1.0 0.08454800000000007 0.10884900000000013 0.7758660000000001 1.0000\n O O4 1.0 0.35384999999999994 0.107778 0.320028 1.0000\n O O5 1.0 0.9805800000000001 0.4086120000000001 0.7028020000000003 1.0000\n O O6 1.0 0.732149 0.346124 0.3961720000000001 1.0000\n O O7 1.0 0.71109 0.47775400000000007 0.6891960000000003 1.0000\n O O8 1.0 0.944552 0.35837 0.06746300000000001 1.0000\n O O9 1.0 0.346124 0.3961720000000001 0.7321490000000002 1.0000\n O O10 1.0 0.3200279999999999 0.35385 0.107778 1.0000\n O O11 1.0 0.1077780000000001 0.32002800000000015 0.3538500000000001 1.0000\n O O12 1.0 0.4086119999999999 0.702802 0.98058 1.0000\n O O13 1.0 0.689196 0.71109 0.4777540000000001 1.0000\n O O14 1.0 0.47775399999999996 0.6891960000000001 0.7110900000000002 1.0000\n O O15 1.0 0.39617199999999986 0.732149 0.346124 1.0000\n O O16 1.0 0.702802 0.98058 0.408612 1.0000\n O O17 1.0 0.06746299999999994 0.944552 0.35837000000000013 1.0000\n O O18 1.0 0.10884899999999989 0.775866 0.08454800000000003 1.0000\n V V1 1.0 0.6525384799999999 0.409645694 0.7315850960000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6a369661-388a-4bf8-9aaa-5effddec88ab", "mp_id": "mp-1218172", "action_prompt": "Insert a Rb atom in the line between atoms at indices 18 and 23, and the inserted atom must be 1.15 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Nd2Al6O14\n_chemical_formula_sum \"Sr2 Nd2 Al6 O14\"\n_cell_length_a 7.9182988\n_cell_length_b 7.9182988\n_cell_length_c 5.241025\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.23993485999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.1617059999999999 0.838294 0.489681 1.0000\n Sr Sr2 1.0 0.8382939999999997 0.16170600000000007 0.489681 1.0000\n Nd Nd1 1.0 0.6623719999999996 0.6623720000000003 0.512898 1.0000\n Nd Nd2 1.0 0.337628 0.337628 0.512898 1.0000\n Al Al1 1.0 0.3591039999999998 0.6408960000000004 0.039833 1.0000\n Al Al2 1.0 0.854986 0.854986 0.961002 1.0000\n Al Al3 1.0 0.640896 0.359104 0.039833 1.0000\n Al Al4 1.0 0.145014 0.145014 0.961002 1.0000\n Al Al5 1.0 0.4999999999999998 0.0 0.9977769999999999 1.0000\n Al Al6 1.0 4.3815559876998e-19 0.5 0.9977769999999999 1.0000\n O O1 1.0 0.370124 0.629876 0.706101 1.0000\n O O2 1.0 0.846955 0.8469550000000003 0.292735 1.0000\n O O3 1.0 0.629876 0.3701240000000002 0.706101 1.0000\n O O4 1.0 0.153045 0.153045 0.292735 1.0000\n O O5 1.0 0.0 0.0 0.835709 1.0000\n O O6 1.0 0.4999999999999998 0.5 0.194911 1.0000\n O O7 1.0 0.41882499999999984 0.8336390000000004 0.188201 1.0000\n O O8 1.0 0.907151 0.66033 0.80413 1.0000\n O O9 1.0 0.581175 0.166361 0.188201 1.0000\n O O10 1.0 0.092849 0.33967 0.80413 1.0000\n O O11 1.0 0.33966999999999986 0.09284900000000004 0.80413 1.0000\n O O12 1.0 0.833639 0.418825 0.188201 1.0000\n O O13 1.0 0.66033 0.907151 0.80413 1.0000\n O O14 1.0 0.166361 0.581175 0.188201 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Nd2Al6O14Rb\n_chemical_formula_sum \"Sr2 Nd2 Al6 O14 Rb1\"\n_cell_length_a 7.9182988\n_cell_length_b 7.9182988\n_cell_length_c 5.241025\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.23993485999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.1617059999999999 0.838294 0.489681 1.0000\n Sr Sr2 1.0 0.8382939999999997 0.16170600000000007 0.489681 1.0000\n Nd Nd1 1.0 0.6623719999999996 0.6623720000000003 0.512898 1.0000\n Nd Nd2 1.0 0.337628 0.337628 0.512898 1.0000\n Al Al1 1.0 0.3591039999999998 0.6408960000000004 0.039833 1.0000\n Al Al2 1.0 0.854986 0.854986 0.961002 1.0000\n Al Al3 1.0 0.640896 0.359104 0.039833 1.0000\n Al Al4 1.0 0.145014 0.145014 0.961002 1.0000\n Al Al5 1.0 0.4999999999999998 0.0 0.9977769999999999 1.0000\n Al Al6 1.0 4.3815559876998e-19 0.5 0.9977769999999999 1.0000\n O O1 1.0 0.370124 0.629876 0.706101 1.0000\n O O2 1.0 0.846955 0.8469550000000003 0.292735 1.0000\n O O3 1.0 0.629876 0.3701240000000002 0.706101 1.0000\n O O4 1.0 0.153045 0.153045 0.292735 1.0000\n O O5 1.0 0.0 0.0 0.835709 1.0000\n O O6 1.0 0.4999999999999998 0.5 0.194911 1.0000\n O O7 1.0 0.41882499999999984 0.8336390000000004 0.188201 1.0000\n O O8 1.0 0.907151 0.66033 0.80413 1.0000\n O O9 1.0 0.581175 0.166361 0.188201 1.0000\n O O10 1.0 0.092849 0.33967 0.80413 1.0000\n O O11 1.0 0.33966999999999986 0.09284900000000004 0.80413 1.0000\n O O12 1.0 0.833639 0.418825 0.188201 1.0000\n O O13 1.0 0.66033 0.907151 0.80413 1.0000\n O O14 1.0 0.166361 0.581175 0.188201 1.0000\n Rb Rb1 1.0 0.47871594199999995 0.26882005800000003 0.188201 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dc27dc3c-4253-4526-8648-1bb3e0ded358", "mp_id": "mp-1214420", "action_prompt": "Insert a Po atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.20 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Hf2F12\n_chemical_formula_sum \"Ba2 Hf2 F12\"\n_cell_length_a 6.86460262\n_cell_length_b 6.864602619999999\n_cell_length_c 5.46341565\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.32893431999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000002 0.7500000000000002 0.43638984 1.0000\n Ba Ba2 1.0 0.7500000000000002 0.25 0.56361016 1.0000\n Hf Hf1 1.0 0.7500000000000002 0.7500000000000002 0.0 1.0000\n Hf Hf2 1.0 0.2500000000000001 0.25 0.0 1.0000\n F F1 1.0 0.6817114300000002 0.9325913500000003 0.24626926 1.0000\n F F2 1.0 0.31828857000000016 0.06740865 0.7537307399999998 1.0000\n F F3 1.0 0.8182885700000003 0.56740865 0.24626926 1.0000\n F F4 1.0 0.56740865 0.81828857 0.7537307399999998 1.0000\n F F5 1.0 0.18171143 0.43259135 0.7537307399999998 1.0000\n F F6 1.0 0.43259135000000015 0.18171143 0.24626926 1.0000\n F F7 1.0 0.93259135 0.68171143 0.7537307399999998 1.0000\n F F8 1.0 0.06740864999999999 0.31828857 0.24626926 1.0000\n F F9 1.0 0.4349675000000002 0.5650325 0.15625516 1.0000\n F F10 1.0 0.5650325 0.4349675000000001 0.8437448399999999 1.0000\n F F11 1.0 0.06503250000000005 0.9349675000000001 0.15625516 1.0000\n F F12 1.0 0.9349675 0.0650325 0.8437448399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Hf2F12Po\n_chemical_formula_sum \"Ba2 Hf2 F12 Po1\"\n_cell_length_a 6.86460262\n_cell_length_b 6.864602619999999\n_cell_length_c 5.46341565\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.32893431999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000002 0.7500000000000002 0.43638984 1.0000\n Ba Ba2 1.0 0.7500000000000002 0.25 0.56361016 1.0000\n Hf Hf1 1.0 0.7500000000000002 0.7500000000000002 0.0 1.0000\n Hf Hf2 1.0 0.2500000000000001 0.25 0.0 1.0000\n F F1 1.0 0.6817114300000002 0.9325913500000003 0.24626926 1.0000\n F F2 1.0 0.31828857000000016 0.06740865 0.7537307399999998 1.0000\n F F3 1.0 0.8182885700000003 0.56740865 0.24626926 1.0000\n F F4 1.0 0.56740865 0.81828857 0.7537307399999998 1.0000\n F F5 1.0 0.18171143 0.43259135 0.7537307399999998 1.0000\n F F6 1.0 0.43259135000000015 0.18171143 0.24626926 1.0000\n F F7 1.0 0.93259135 0.68171143 0.7537307399999998 1.0000\n F F8 1.0 0.06740864999999999 0.31828857 0.24626926 1.0000\n F F9 1.0 0.4349675000000002 0.5650325 0.15625516 1.0000\n F F10 1.0 0.5650325 0.4349675000000001 0.8437448399999999 1.0000\n F F11 1.0 0.06503250000000005 0.9349675000000001 0.15625516 1.0000\n F F12 1.0 0.9349675 0.0650325 0.8437448399999999 1.0000\n Po Po1 1.0 0.3960501624900002 0.7030740230500001 0.38752885093999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84a29aed-8c0f-40cf-a1a5-4f0e8448bd8b", "mp_id": "mp-29802", "action_prompt": "Insert a Lr atom in the line between atoms at indices 51 and 44, and the inserted atom must be 2.20 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Ni24Ge24\n_chemical_formula_sum \"Sc4 Ni24 Ge24\"\n_cell_length_a 10.21227785\n_cell_length_b 10.21227785\n_cell_length_c 7.825573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.24969700000000003 0.0 0.252707 1.0000\n Ni Ni2 1.0 0.24969700000000006 0.24969700000000003 0.252707 1.0000\n Ni Ni3 1.0 0.0 0.750303 0.252707 1.0000\n Ni Ni4 1.0 2.1742906742890013e-17 0.24969700000000003 0.252707 1.0000\n Ni Ni5 1.0 0.750303 0.750303 0.252707 1.0000\n Ni Ni6 1.0 0.24969700000000003 0.0 0.747293 1.0000\n Ni Ni7 1.0 0.750303 0.750303 0.747293 1.0000\n Ni Ni8 1.0 0.750303 0.0 0.252707 1.0000\n Ni Ni9 1.0 2.1742906742890013e-17 0.24969700000000003 0.747293 1.0000\n Ni Ni10 1.0 0.0 0.750303 0.747293 1.0000\n Ni Ni11 1.0 0.750303 0.0 0.747293 1.0000\n Ni Ni12 1.0 0.24969700000000006 0.24969700000000003 0.747293 1.0000\n Ni Ni13 1.0 0.24994199999999997 0.49988399999999994 0.24824699999999997 1.0000\n Ni Ni14 1.0 0.750058 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni15 1.0 0.499884 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni16 1.0 0.500116 0.750058 0.24824699999999997 1.0000\n Ni Ni17 1.0 0.249942 0.750058 0.24824699999999997 1.0000\n Ni Ni18 1.0 0.750058 0.500116 0.7517529999999997 1.0000\n Ni Ni19 1.0 0.750058 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni20 1.0 0.750058 0.500116 0.24824699999999997 1.0000\n Ni Ni21 1.0 0.499884 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni22 1.0 0.500116 0.750058 0.7517529999999997 1.0000\n Ni Ni23 1.0 0.24994199999999997 0.49988399999999994 0.7517529999999997 1.0000\n Ni Ni24 1.0 0.249942 0.750058 0.7517529999999997 1.0000\n Ge Ge1 1.0 0.16614 0.332279 0.0 1.0000\n Ge Ge2 1.0 0.83386 0.16614 0.0 1.0000\n Ge Ge3 1.0 0.33227900000000005 0.16614 0.0 1.0000\n Ge Ge4 1.0 0.667721 0.83386 0.0 1.0000\n Ge Ge5 1.0 0.16614 0.83386 0.0 1.0000\n Ge Ge6 1.0 0.83386 0.667721 0.0 1.0000\n Ge Ge7 1.0 0.16772 0.33544 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.83228 0.16772 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.33544 0.16772 0.49999999999999994 1.0000\n Ge Ge10 1.0 0.66456 0.83228 0.49999999999999994 1.0000\n Ge Ge11 1.0 0.16772000000000012 0.83228 0.49999999999999994 1.0000\n Ge Ge12 1.0 0.83228 0.66456 0.49999999999999994 1.0000\n Ge Ge13 1.0 0.333333 0.666667 0.0 1.0000\n Ge Ge14 1.0 0.666667 0.333333 0.0 1.0000\n Ge Ge15 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ge Ge16 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Ge Ge17 1.0 0.0 0.0 0.342052 1.0000\n Ge Ge18 1.0 0.0 0.0 0.657948 1.0000\n Ge Ge19 1.0 0.49999999999999994 0.0 0.159618 1.0000\n Ge Ge20 1.0 0.49999999999999994 0.4999999999999999 0.159618 1.0000\n Ge Ge21 1.0 0.0 0.4999999999999999 0.159618 1.0000\n Ge Ge22 1.0 0.49999999999999994 0.0 0.840382 1.0000\n Ge Ge23 1.0 0.49999999999999994 0.4999999999999999 0.840382 1.0000\n Ge Ge24 1.0 0.0 0.4999999999999999 0.840382 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Ni24Ge24Lr\n_chemical_formula_sum \"Sc4 Ni24 Ge24 Lr1\"\n_cell_length_a 10.21227785\n_cell_length_b 10.21227785\n_cell_length_c 7.825573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.24969700000000003 0.0 0.252707 1.0000\n Ni Ni2 1.0 0.24969700000000006 0.24969700000000003 0.252707 1.0000\n Ni Ni3 1.0 0.0 0.750303 0.252707 1.0000\n Ni Ni4 1.0 2.1742906742890013e-17 0.24969700000000003 0.252707 1.0000\n Ni Ni5 1.0 0.750303 0.750303 0.252707 1.0000\n Ni Ni6 1.0 0.24969700000000003 0.0 0.747293 1.0000\n Ni Ni7 1.0 0.750303 0.750303 0.747293 1.0000\n Ni Ni8 1.0 0.750303 0.0 0.252707 1.0000\n Ni Ni9 1.0 2.1742906742890013e-17 0.24969700000000003 0.747293 1.0000\n Ni Ni10 1.0 0.0 0.750303 0.747293 1.0000\n Ni Ni11 1.0 0.750303 0.0 0.747293 1.0000\n Ni Ni12 1.0 0.24969700000000006 0.24969700000000003 0.747293 1.0000\n Ni Ni13 1.0 0.24994199999999997 0.49988399999999994 0.24824699999999997 1.0000\n Ni Ni14 1.0 0.750058 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni15 1.0 0.499884 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni16 1.0 0.500116 0.750058 0.24824699999999997 1.0000\n Ni Ni17 1.0 0.249942 0.750058 0.24824699999999997 1.0000\n Ni Ni18 1.0 0.750058 0.500116 0.7517529999999997 1.0000\n Ni Ni19 1.0 0.750058 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni20 1.0 0.750058 0.500116 0.24824699999999997 1.0000\n Ni Ni21 1.0 0.499884 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni22 1.0 0.500116 0.750058 0.7517529999999997 1.0000\n Ni Ni23 1.0 0.24994199999999997 0.49988399999999994 0.7517529999999997 1.0000\n Ni Ni24 1.0 0.249942 0.750058 0.7517529999999997 1.0000\n Ge Ge1 1.0 0.16614 0.332279 0.0 1.0000\n Ge Ge2 1.0 0.83386 0.16614 0.0 1.0000\n Ge Ge3 1.0 0.33227900000000005 0.16614 0.0 1.0000\n Ge Ge4 1.0 0.667721 0.83386 0.0 1.0000\n Ge Ge5 1.0 0.16614 0.83386 0.0 1.0000\n Ge Ge6 1.0 0.83386 0.667721 0.0 1.0000\n Ge Ge7 1.0 0.16772 0.33544 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.83228 0.16772 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.33544 0.16772 0.49999999999999994 1.0000\n Ge Ge10 1.0 0.66456 0.83228 0.49999999999999994 1.0000\n Ge Ge11 1.0 0.16772000000000012 0.83228 0.49999999999999994 1.0000\n Ge Ge12 1.0 0.83228 0.66456 0.49999999999999994 1.0000\n Ge Ge13 1.0 0.333333 0.666667 0.0 1.0000\n Ge Ge14 1.0 0.666667 0.333333 0.0 1.0000\n Ge Ge15 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ge Ge16 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Ge Ge17 1.0 0.0 0.0 0.342052 1.0000\n Ge Ge18 1.0 0.0 0.0 0.657948 1.0000\n Ge Ge19 1.0 0.49999999999999994 0.0 0.159618 1.0000\n Ge Ge20 1.0 0.49999999999999994 0.4999999999999999 0.159618 1.0000\n Ge Ge21 1.0 0.0 0.4999999999999999 0.159618 1.0000\n Ge Ge22 1.0 0.49999999999999994 0.0 0.840382 1.0000\n Ge Ge23 1.0 0.49999999999999994 0.4999999999999999 0.840382 1.0000\n Ge Ge24 1.0 0.0 0.4999999999999999 0.840382 1.0000\n Lr Lr1 1.0 0.0 0.3284999999999999 0.66945481 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "957d4e35-86f0-4a0f-9ddf-456f2c5cfd4f", "mp_id": "mp-1211877", "action_prompt": "Insert a Br atom in the line between atoms at indices 26 and 0, and the inserted atom must be 2.32 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4P2H6Se2O16\n_chemical_formula_sum \"K4 P2 H6 Se2 O16\"\n_cell_length_a 7.602825\n_cell_length_b 7.395724\n_cell_length_c 9.70472644\n_cell_angle_alpha 51.12925917\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.944381 0.9991209999999997 0.0011799999999999994 1.0000\n K K2 1.0 0.05561899999999998 0.9991209999999999 0.50118 1.0000\n K K3 1.0 0.4514079999999998 0.7862939999999997 0.91759 1.0000\n K K4 1.0 0.548592 0.7862939999999998 0.41758999999999985 1.0000\n P P1 1.0 0.461615 0.2342600000000002 0.9593409999999997 1.0000\n P P2 1.0 0.538385 0.23425999999999994 0.459341 1.0000\n H H1 1.0 0.7365229999999997 0.353915 0.24511399999999992 1.0000\n H H2 1.0 0.263477 0.35391500000000026 0.7451139999999997 1.0000\n H H3 1.0 0.750142 0.26759700000000014 0.6042669999999998 1.0000\n H H4 1.0 0.2498579999999999 0.2675969999999998 0.10426699999999998 1.0000\n H H5 1.0 0.6769969999999996 0.5025220000000001 0.816294 1.0000\n H H6 1.0 0.323003 0.502522 0.31629399999999985 1.0000\n Se Se1 1.0 0.9524129999999996 0.5366010000000002 0.9671529999999997 1.0000\n Se Se2 1.0 0.04758699999999998 0.536601 0.467153 1.0000\n O O1 1.0 0.538657 0.48427000000000003 0.811431 1.0000\n O O2 1.0 0.46134299999999984 0.48427000000000014 0.31143099999999985 1.0000\n O O3 1.0 0.862717 0.5412559999999998 0.805555 1.0000\n O O4 1.0 0.137283 0.541256 0.30555499999999985 1.0000\n O O5 1.0 0.9498979999999997 0.2778360000000001 0.614845 1.0000\n O O6 1.0 0.05010199999999999 0.2778360000000001 0.11484499999999999 1.0000\n O O7 1.0 0.6172149999999996 0.23476299999999997 0.610765 1.0000\n O O8 1.0 0.3827849999999998 0.23476300000000003 0.11076499999999996 1.0000\n O O9 1.0 0.6996869999999996 0.2061620000000001 0.37118199999999985 1.0000\n O O10 1.0 0.30031299999999994 0.20616199999999998 0.871182 1.0000\n O O11 1.0 0.2123569999999999 0.5702049999999996 0.565778 1.0000\n O O12 1.0 0.7876429999999996 0.5702049999999996 0.06577799999999998 1.0000\n O O13 1.0 0.904906 0.752868 0.377074 1.0000\n O O14 1.0 0.09509399999999997 0.7528680000000002 0.8770739999999997 1.0000\n O O15 1.0 0.4083919999999998 0.03969000000000031 0.5404119999999997 1.0000\n O O16 1.0 0.5916079999999998 0.03969000000000001 0.04041199999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4P2H6Se2O16Br\n_chemical_formula_sum \"K4 P2 H6 Se2 O16 Br1\"\n_cell_length_a 7.602825\n_cell_length_b 7.395724\n_cell_length_c 9.70472644\n_cell_angle_alpha 51.12925917\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.944381 0.9991209999999997 0.0011799999999999994 1.0000\n K K2 1.0 0.05561899999999998 0.9991209999999999 0.50118 1.0000\n K K3 1.0 0.4514079999999998 0.7862939999999997 0.91759 1.0000\n K K4 1.0 0.548592 0.7862939999999998 0.41758999999999985 1.0000\n P P1 1.0 0.461615 0.2342600000000002 0.9593409999999997 1.0000\n P P2 1.0 0.538385 0.23425999999999994 0.459341 1.0000\n H H1 1.0 0.7365229999999997 0.353915 0.24511399999999992 1.0000\n H H2 1.0 0.263477 0.35391500000000026 0.7451139999999997 1.0000\n H H3 1.0 0.750142 0.26759700000000014 0.6042669999999998 1.0000\n H H4 1.0 0.2498579999999999 0.2675969999999998 0.10426699999999998 1.0000\n H H5 1.0 0.6769969999999996 0.5025220000000001 0.816294 1.0000\n H H6 1.0 0.323003 0.502522 0.31629399999999985 1.0000\n Se Se1 1.0 0.9524129999999996 0.5366010000000002 0.9671529999999997 1.0000\n Se Se2 1.0 0.04758699999999998 0.536601 0.467153 1.0000\n O O1 1.0 0.538657 0.48427000000000003 0.811431 1.0000\n O O2 1.0 0.46134299999999984 0.48427000000000014 0.31143099999999985 1.0000\n O O3 1.0 0.862717 0.5412559999999998 0.805555 1.0000\n O O4 1.0 0.137283 0.541256 0.30555499999999985 1.0000\n O O5 1.0 0.9498979999999997 0.2778360000000001 0.614845 1.0000\n O O6 1.0 0.05010199999999999 0.2778360000000001 0.11484499999999999 1.0000\n O O7 1.0 0.6172149999999996 0.23476299999999997 0.610765 1.0000\n O O8 1.0 0.3827849999999998 0.23476300000000003 0.11076499999999996 1.0000\n O O9 1.0 0.6996869999999996 0.2061620000000001 0.37118199999999985 1.0000\n O O10 1.0 0.30031299999999994 0.20616199999999998 0.871182 1.0000\n O O11 1.0 0.2123569999999999 0.5702049999999996 0.565778 1.0000\n O O12 1.0 0.7876429999999996 0.5702049999999996 0.06577799999999998 1.0000\n O O13 1.0 0.904906 0.752868 0.377074 1.0000\n O O14 1.0 0.09509399999999997 0.7528680000000002 0.8770739999999997 1.0000\n O O15 1.0 0.4083919999999998 0.03969000000000031 0.5404119999999997 1.0000\n O O16 1.0 0.5916079999999998 0.03969000000000001 0.04041199999999999 1.0000\n Br Br1 1.0 0.936486 0.9498703999999998 0.07635879999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11d4b1af-c4b2-40e4-9393-ff485ca25512", "mp_id": "mp-774656", "action_prompt": "Insert a As atom in the line between atoms at indices 25 and 17, and the inserted atom must be 5.15 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ti6FeO16\n_chemical_formula_sum \"Li5 Ti6 Fe1 O16\"\n_cell_length_a 5.9718\n_cell_length_b 5.956294\n_cell_length_c 8.45482215\n_cell_angle_alpha 89.67128089000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.502563 0.99869 1.0000\n Li Li2 1.0 0.0 0.7599709999999998 0.117723 1.0000\n Li Li3 1.0 0.0 0.9952489999999998 0.501591 1.0000\n Li Li4 1.0 0.49999999999999983 0.26289 0.622306 1.0000\n Li Li5 1.0 0.0 0.23415299999999994 0.879017 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.006387999999999999 0.9918100000000001 1.0000\n Ti Ti2 1.0 0.7587339999999998 0.248505 0.246461 1.0000\n Ti Ti3 1.0 0.241266 0.248505 0.246461 1.0000\n Ti Ti4 1.0 0.0 0.47864 0.505281 1.0000\n Ti Ti5 1.0 0.24861599999999995 0.7485249999999998 0.758373 1.0000\n Ti Ti6 1.0 0.751384 0.7485249999999998 0.758373 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.737187 0.384176 1.0000\n O O1 1.0 0.726185 0.235821 0.0232 1.0000\n O O2 1.0 0.273815 0.235821 0.0232 1.0000\n O O3 1.0 0.49999999999999983 0.011396999999999997 0.247727 1.0000\n O O4 1.0 0.49999999999999983 0.47591599999999995 0.25184 1.0000\n O O5 1.0 0.0 0.47691499999999987 0.258098 1.0000\n O O6 1.0 0.0 0.038498 0.252286 1.0000\n O O7 1.0 0.770547 0.26868 0.48080899999999993 1.0000\n O O8 1.0 0.22945299999999996 0.26868 0.48080899999999993 1.0000\n O O9 1.0 0.23733499999999993 0.7378639999999999 0.509712 1.0000\n O O10 1.0 0.7626649999999998 0.7378639999999999 0.509712 1.0000\n O O11 1.0 0.0 0.957598 0.7427960000000001 1.0000\n O O12 1.0 0.0 0.5187069999999998 0.7370990000000002 1.0000\n O O13 1.0 0.49999999999999983 0.984557 0.762324 1.0000\n O O14 1.0 0.49999999999999983 0.54183 0.749708 1.0000\n O O15 1.0 0.27059599999999995 0.7693739999999999 0.9802079999999999 1.0000\n O O16 1.0 0.7294039999999999 0.7693739999999999 0.9802079999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ti6FeO16As\n_chemical_formula_sum \"Li5 Ti6 Fe1 O16 As1\"\n_cell_length_a 5.9718\n_cell_length_b 5.956294\n_cell_length_c 8.45482215\n_cell_angle_alpha 89.67128089000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.502563 0.99869 1.0000\n Li Li2 1.0 0.0 0.7599709999999998 0.117723 1.0000\n Li Li3 1.0 0.0 0.9952489999999998 0.501591 1.0000\n Li Li4 1.0 0.49999999999999983 0.26289 0.622306 1.0000\n Li Li5 1.0 0.0 0.23415299999999994 0.879017 1.0000\n Ti Ti1 1.0 0.49999999999999983 0.006387999999999999 0.9918100000000001 1.0000\n Ti Ti2 1.0 0.7587339999999998 0.248505 0.246461 1.0000\n Ti Ti3 1.0 0.241266 0.248505 0.246461 1.0000\n Ti Ti4 1.0 0.0 0.47864 0.505281 1.0000\n Ti Ti5 1.0 0.24861599999999995 0.7485249999999998 0.758373 1.0000\n Ti Ti6 1.0 0.751384 0.7485249999999998 0.758373 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.737187 0.384176 1.0000\n O O1 1.0 0.726185 0.235821 0.0232 1.0000\n O O2 1.0 0.273815 0.235821 0.0232 1.0000\n O O3 1.0 0.49999999999999983 0.011396999999999997 0.247727 1.0000\n O O4 1.0 0.49999999999999983 0.47591599999999995 0.25184 1.0000\n O O5 1.0 0.0 0.47691499999999987 0.258098 1.0000\n O O6 1.0 0.0 0.038498 0.252286 1.0000\n O O7 1.0 0.770547 0.26868 0.48080899999999993 1.0000\n O O8 1.0 0.22945299999999996 0.26868 0.48080899999999993 1.0000\n O O9 1.0 0.23733499999999993 0.7378639999999999 0.509712 1.0000\n O O10 1.0 0.7626649999999998 0.7378639999999999 0.509712 1.0000\n O O11 1.0 0.0 0.957598 0.7427960000000001 1.0000\n O O12 1.0 0.0 0.5187069999999998 0.7370990000000002 1.0000\n O O13 1.0 0.49999999999999983 0.984557 0.762324 1.0000\n O O14 1.0 0.49999999999999983 0.54183 0.749708 1.0000\n O O15 1.0 0.27059599999999995 0.7693739999999999 0.9802079999999999 1.0000\n O O16 1.0 0.7294039999999999 0.7693739999999999 0.9802079999999999 1.0000\n As As1 1.0 0.06950000000000002 0.108461148 0.321427658 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d754a3b-a31a-4d7d-a952-0b21ffc77cec", "mp_id": "mp-1442904", "action_prompt": "Insert a Se atom in the line between atoms at indices 1 and 0, and the inserted atom must be 1.11 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Cu2F10\n_chemical_formula_sum \"Ca2 Cu2 F10\"\n_cell_length_a 5.544288\n_cell_length_b 5.55540198\n_cell_length_c 7.71083208\n_cell_angle_alpha 69.38132926\n_cell_angle_beta 69.63660232\n_cell_angle_gamma 71.15789169\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4582579999999998 0.5434610000000001 0.7496410000000003 1.0000\n Ca Ca2 1.0 0.541742 0.45653900000000003 0.250359 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.5 1.0000\n F F1 1.0 0.928392 0.06294600000000003 0.254034 1.0000\n F F2 1.0 0.07160799999999999 0.9370539999999999 0.7459660000000004 1.0000\n F F3 1.0 0.250002 0.20749999999999985 0.37822700000000015 1.0000\n F F4 1.0 0.785517 0.764343 0.11379000000000004 1.0000\n F F5 1.0 0.306092 0.712965 0.022289000000000003 1.0000\n F F6 1.0 0.2870999999999999 0.6891590000000002 0.478169 1.0000\n F F7 1.0 0.6939079999999996 0.28703500000000004 0.9777110000000002 1.0000\n F F8 1.0 0.7129000000000001 0.310841 0.521831 1.0000\n F F9 1.0 0.21448299999999984 0.2356570000000002 0.8862100000000002 1.0000\n F F10 1.0 0.7499979999999998 0.7925000000000001 0.6217730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Cu2F10Se\n_chemical_formula_sum \"Ca2 Cu2 F10 Se1\"\n_cell_length_a 5.544288\n_cell_length_b 5.55540198\n_cell_length_c 7.71083208\n_cell_angle_alpha 69.38132926\n_cell_angle_beta 69.63660232\n_cell_angle_gamma 71.15789169\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.4582579999999998 0.5434610000000001 0.7496410000000003 1.0000\n Ca Ca2 1.0 0.541742 0.45653900000000003 0.250359 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.5 1.0000\n F F1 1.0 0.928392 0.06294600000000003 0.254034 1.0000\n F F2 1.0 0.07160799999999999 0.9370539999999999 0.7459660000000004 1.0000\n F F3 1.0 0.250002 0.20749999999999985 0.37822700000000015 1.0000\n F F4 1.0 0.785517 0.764343 0.11379000000000004 1.0000\n F F5 1.0 0.306092 0.712965 0.022289000000000003 1.0000\n F F6 1.0 0.2870999999999999 0.6891590000000002 0.478169 1.0000\n F F7 1.0 0.6939079999999996 0.28703500000000004 0.9777110000000002 1.0000\n F F8 1.0 0.7129000000000001 0.310841 0.521831 1.0000\n F F9 1.0 0.21448299999999984 0.2356570000000002 0.8862100000000002 1.0000\n F F10 1.0 0.7499979999999998 0.7925000000000001 0.6217730000000001 1.0000\n Se Se1 1.0 0.518032544 0.48122484800000004 0.39215508800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c51a444f-31d4-4fb9-ad44-69f113687512", "mp_id": "mp-1190477", "action_prompt": "Insert a Sg atom in the line between atoms at indices 20 and 15, and the inserted atom must be 1.17 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li2C8N12\n_chemical_formula_sum \"K2 Li2 C8 N12\"\n_cell_length_a 7.284131\n_cell_length_b 7.284131\n_cell_length_c 8.7752841\n_cell_angle_alpha 114.52163517\n_cell_angle_beta 114.52163517\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25 0.49999999999999994 1.0000\n K K2 1.0 0.75 0.75 0.49999999999999994 1.0000\n Li Li1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Li Li2 1.0 0.75 0.25 0.49999999999999994 1.0000\n C C1 1.0 0.7213540000000003 0.6170239999999999 0.8383779999999998 1.0000\n C C2 1.0 0.11702399999999996 0.22135399999999997 0.8383779999999998 1.0000\n C C3 1.0 0.6170239999999999 0.11702399999999996 0.8383779999999998 1.0000\n C C4 1.0 0.22135399999999997 0.7213540000000003 0.8383779999999998 1.0000\n C C5 1.0 0.27864599999999995 0.38297600000000015 0.16162199999999996 1.0000\n C C6 1.0 0.8829760000000003 0.7786460000000003 0.16162199999999996 1.0000\n C C7 1.0 0.38297600000000015 0.8829760000000003 0.16162199999999996 1.0000\n C C8 1.0 0.7786460000000003 0.27864599999999995 0.16162199999999996 1.0000\n N N1 1.0 0.744273 0.7557270000000004 0.0 1.0000\n N N2 1.0 0.255727 0.24427300000000007 0.0 1.0000\n N N3 1.0 0.7557270000000004 0.255727 0.0 1.0000\n N N4 1.0 0.24427300000000007 0.744273 0.0 1.0000\n N N5 1.0 0.686254 0.49732600000000027 0.68358 1.0000\n N N6 1.0 0.997326 0.18625400000000011 0.68358 1.0000\n N N7 1.0 0.49732600000000027 0.997326 0.68358 1.0000\n N N8 1.0 0.18625400000000011 0.686254 0.68358 1.0000\n N N9 1.0 0.313746 0.502674 0.31642 1.0000\n N N10 1.0 0.0026739999999999997 0.8137460000000002 0.31642 1.0000\n N N11 1.0 0.502674 0.0026739999999999997 0.31642 1.0000\n N N12 1.0 0.8137460000000002 0.313746 0.31642 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li2C8N12Sg\n_chemical_formula_sum \"K2 Li2 C8 N12 Sg1\"\n_cell_length_a 7.284131\n_cell_length_b 7.284131\n_cell_length_c 8.7752841\n_cell_angle_alpha 114.52163517\n_cell_angle_beta 114.52163517\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.25 0.49999999999999994 1.0000\n K K2 1.0 0.75 0.75 0.49999999999999994 1.0000\n Li Li1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Li Li2 1.0 0.75 0.25 0.49999999999999994 1.0000\n C C1 1.0 0.7213540000000003 0.6170239999999999 0.8383779999999998 1.0000\n C C2 1.0 0.11702399999999996 0.22135399999999997 0.8383779999999998 1.0000\n C C3 1.0 0.6170239999999999 0.11702399999999996 0.8383779999999998 1.0000\n C C4 1.0 0.22135399999999997 0.7213540000000003 0.8383779999999998 1.0000\n C C5 1.0 0.27864599999999995 0.38297600000000015 0.16162199999999996 1.0000\n C C6 1.0 0.8829760000000003 0.7786460000000003 0.16162199999999996 1.0000\n C C7 1.0 0.38297600000000015 0.8829760000000003 0.16162199999999996 1.0000\n C C8 1.0 0.7786460000000003 0.27864599999999995 0.16162199999999996 1.0000\n N N1 1.0 0.744273 0.7557270000000004 0.0 1.0000\n N N2 1.0 0.255727 0.24427300000000007 0.0 1.0000\n N N3 1.0 0.7557270000000004 0.255727 0.0 1.0000\n N N4 1.0 0.24427300000000007 0.744273 0.0 1.0000\n N N5 1.0 0.686254 0.49732600000000027 0.68358 1.0000\n N N6 1.0 0.997326 0.18625400000000011 0.68358 1.0000\n N N7 1.0 0.49732600000000027 0.997326 0.68358 1.0000\n N N8 1.0 0.18625400000000011 0.686254 0.68358 1.0000\n N N9 1.0 0.313746 0.502674 0.31642 1.0000\n N N10 1.0 0.0026739999999999997 0.8137460000000002 0.31642 1.0000\n N N11 1.0 0.502674 0.0026739999999999997 0.31642 1.0000\n N N12 1.0 0.8137460000000002 0.313746 0.31642 1.0000\n Sg Sg1 1.0 0.29200095100000006 0.578294487 0.21738053999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b50dbc11-abbe-424f-99a1-16043647571b", "mp_id": "mp-28297", "action_prompt": "Insert a Mg atom in the line between atoms at indices 32 and 29, and the inserted atom must be 2.66 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd12S8Br20\n_chemical_formula_sum \"Nd12 S8 Br20\"\n_cell_length_a 6.927289\n_cell_length_b 7.256481\n_cell_length_c 22.787283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.05497999999999998 0.38020199999999993 0.396254 1.0000\n Nd Nd2 1.0 0.55498 0.11979799999999997 0.6037460000000001 1.0000\n Nd Nd3 1.0 0.44502 0.880202 0.103746 1.0000\n Nd Nd4 1.0 0.94502 0.619798 0.8962540000000001 1.0000\n Nd Nd5 1.0 0.94502 0.619798 0.6037460000000001 1.0000\n Nd Nd6 1.0 0.44502 0.880202 0.396254 1.0000\n Nd Nd7 1.0 0.55498 0.11979799999999997 0.8962540000000001 1.0000\n Nd Nd8 1.0 0.05497999999999998 0.38020199999999993 0.103746 1.0000\n Nd Nd9 1.0 0.9432199999999996 0.047153 0.75 1.0000\n Nd Nd10 1.0 0.44321999999999984 0.452847 0.25 1.0000\n Nd Nd11 1.0 0.55678 0.547153 0.75 1.0000\n Nd Nd12 1.0 0.05677999999999998 0.952847 0.25 1.0000\n S S1 1.0 0.698233 0.833831 0.8255060000000002 1.0000\n S S2 1.0 0.198233 0.666169 0.325506 1.0000\n S S3 1.0 0.698233 0.833831 0.674494 1.0000\n S S4 1.0 0.301767 0.166169 0.174494 1.0000\n S S5 1.0 0.8017669999999998 0.333831 0.8255060000000002 1.0000\n S S6 1.0 0.8017669999999998 0.333831 0.674494 1.0000\n S S7 1.0 0.301767 0.166169 0.325506 1.0000\n S S8 1.0 0.198233 0.666169 0.174494 1.0000\n Br Br1 1.0 0.63538 0.829559 0.25 1.0000\n Br Br2 1.0 0.13537999999999997 0.6704409999999998 0.75 1.0000\n Br Br3 1.0 0.86462 0.329559 0.25 1.0000\n Br Br4 1.0 0.36461999999999983 0.17044099999999998 0.75 1.0000\n Br Br5 1.0 0.348619 0.478855 0.619895 1.0000\n Br Br6 1.0 0.348619 0.478855 0.8801050000000002 1.0000\n Br Br7 1.0 0.848619 0.021145 0.38010500000000014 1.0000\n Br Br8 1.0 0.1513809999999999 0.9788549999999997 0.8801050000000002 1.0000\n Br Br9 1.0 0.651381 0.521145 0.11989500000000002 1.0000\n Br Br10 1.0 0.651381 0.521145 0.38010500000000014 1.0000\n Br Br11 1.0 0.1513809999999999 0.9788549999999997 0.619895 1.0000\n Br Br12 1.0 0.848619 0.021145 0.11989500000000002 1.0000\n Br Br13 1.0 0.166566 0.678059 0.021122 1.0000\n Br Br14 1.0 0.666566 0.821941 0.978878 1.0000\n Br Br15 1.0 0.33343399999999984 0.17805899999999997 0.478878 1.0000\n Br Br16 1.0 0.8334339999999997 0.321941 0.5211220000000001 1.0000\n Br Br17 1.0 0.8334339999999997 0.321941 0.978878 1.0000\n Br Br18 1.0 0.33343399999999984 0.17805899999999997 0.021122 1.0000\n Br Br19 1.0 0.666566 0.821941 0.5211220000000001 1.0000\n Br Br20 1.0 0.166566 0.678059 0.478878 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd12S8Br20Mg\n_chemical_formula_sum \"Nd12 S8 Br20 Mg1\"\n_cell_length_a 6.927289\n_cell_length_b 7.256481\n_cell_length_c 22.787283\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.05497999999999998 0.38020199999999993 0.396254 1.0000\n Nd Nd2 1.0 0.55498 0.11979799999999997 0.6037460000000001 1.0000\n Nd Nd3 1.0 0.44502 0.880202 0.103746 1.0000\n Nd Nd4 1.0 0.94502 0.619798 0.8962540000000001 1.0000\n Nd Nd5 1.0 0.94502 0.619798 0.6037460000000001 1.0000\n Nd Nd6 1.0 0.44502 0.880202 0.396254 1.0000\n Nd Nd7 1.0 0.55498 0.11979799999999997 0.8962540000000001 1.0000\n Nd Nd8 1.0 0.05497999999999998 0.38020199999999993 0.103746 1.0000\n Nd Nd9 1.0 0.9432199999999996 0.047153 0.75 1.0000\n Nd Nd10 1.0 0.44321999999999984 0.452847 0.25 1.0000\n Nd Nd11 1.0 0.55678 0.547153 0.75 1.0000\n Nd Nd12 1.0 0.05677999999999998 0.952847 0.25 1.0000\n S S1 1.0 0.698233 0.833831 0.8255060000000002 1.0000\n S S2 1.0 0.198233 0.666169 0.325506 1.0000\n S S3 1.0 0.698233 0.833831 0.674494 1.0000\n S S4 1.0 0.301767 0.166169 0.174494 1.0000\n S S5 1.0 0.8017669999999998 0.333831 0.8255060000000002 1.0000\n S S6 1.0 0.8017669999999998 0.333831 0.674494 1.0000\n S S7 1.0 0.301767 0.166169 0.325506 1.0000\n S S8 1.0 0.198233 0.666169 0.174494 1.0000\n Br Br1 1.0 0.63538 0.829559 0.25 1.0000\n Br Br2 1.0 0.13537999999999997 0.6704409999999998 0.75 1.0000\n Br Br3 1.0 0.86462 0.329559 0.25 1.0000\n Br Br4 1.0 0.36461999999999983 0.17044099999999998 0.75 1.0000\n Br Br5 1.0 0.348619 0.478855 0.619895 1.0000\n Br Br6 1.0 0.348619 0.478855 0.8801050000000002 1.0000\n Br Br7 1.0 0.848619 0.021145 0.38010500000000014 1.0000\n Br Br8 1.0 0.1513809999999999 0.9788549999999997 0.8801050000000002 1.0000\n Br Br9 1.0 0.651381 0.521145 0.11989500000000002 1.0000\n Br Br10 1.0 0.651381 0.521145 0.38010500000000014 1.0000\n Br Br11 1.0 0.1513809999999999 0.9788549999999997 0.619895 1.0000\n Br Br12 1.0 0.848619 0.021145 0.11989500000000002 1.0000\n Br Br13 1.0 0.166566 0.678059 0.021122 1.0000\n Br Br14 1.0 0.666566 0.821941 0.978878 1.0000\n Br Br15 1.0 0.33343399999999984 0.17805899999999997 0.478878 1.0000\n Br Br16 1.0 0.8334339999999997 0.321941 0.5211220000000001 1.0000\n Br Br17 1.0 0.8334339999999997 0.321941 0.978878 1.0000\n Br Br18 1.0 0.33343399999999984 0.17805899999999997 0.021122 1.0000\n Br Br19 1.0 0.666566 0.821941 0.5211220000000001 1.0000\n Br Br20 1.0 0.166566 0.678059 0.478878 1.0000\n Mg Mg1 1.0 0.31104086999999997 0.631298628 0.12809893400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1ce37df-80a1-45c5-8edd-0e6fc2a3e82f", "mp_id": "mp-1193572", "action_prompt": "Insert a Ne atom in the line between atoms at indices 9 and 1, and the inserted atom must be 0.55 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Mo4N4O20\n_chemical_formula_sum \"Mg2 Mo4 N4 O20\"\n_cell_length_a 5.91235041\n_cell_length_b 6.43273011\n_cell_length_c 15.561932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.16113344000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 3.755606307594196e-17 0.4999999999999998 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Mo Mo1 1.0 0.8760860000000003 0.254481 0.114757 1.0000\n Mo Mo2 1.0 0.623914 0.745519 0.6147570000000003 1.0000\n Mo Mo3 1.0 0.12391399999999993 0.745519 0.8852430000000003 1.0000\n Mo Mo4 1.0 0.37608600000000003 0.254481 0.385243 1.0000\n N N1 1.0 0.725433 0.918999 0.3668310000000002 1.0000\n N N2 1.0 0.7745670000000001 0.08100099999999999 0.8668310000000004 1.0000\n N N3 1.0 0.274567 0.08100099999999999 0.6331690000000003 1.0000\n N N4 1.0 0.22543300000000016 0.918999 0.1331690000000001 1.0000\n O O1 1.0 0.7425749999999999 0.9382939999999999 0.175141 1.0000\n O O2 1.0 0.757425 0.06170599999999998 0.6751410000000003 1.0000\n O O3 1.0 0.257425 0.06170599999999998 0.8248590000000003 1.0000\n O O4 1.0 0.24257499999999993 0.9382939999999999 0.3248590000000001 1.0000\n O O5 1.0 0.6428769999999999 0.29817399999999994 0.055421 1.0000\n O O6 1.0 0.857123 0.701826 0.555421 1.0000\n O O7 1.0 0.357123 0.701826 0.944579 1.0000\n O O8 1.0 0.14287700000000003 0.29817399999999994 0.44457900000000017 1.0000\n O O9 1.0 0.146647 0.30858399999999997 0.04996 1.0000\n O O10 1.0 0.353353 0.6914159999999999 0.54996 1.0000\n O O11 1.0 0.853353 0.6914159999999999 0.9500400000000002 1.0000\n O O12 1.0 0.646647 0.30858399999999997 0.45004 1.0000\n O O13 1.0 0.9719409999999999 0.4424079999999999 0.200164 1.0000\n O O14 1.0 0.5280590000000001 0.557592 0.700164 1.0000\n O O15 1.0 0.028059000000000014 0.557592 0.799836 1.0000\n O O16 1.0 0.47194100000000005 0.4424079999999999 0.299836 1.0000\n O O17 1.0 0.11558800000000002 0.753272 0.37428400000000006 1.0000\n O O18 1.0 0.384412 0.24672799999999998 0.8742840000000003 1.0000\n O O19 1.0 0.8844120000000001 0.24672799999999998 0.6257160000000004 1.0000\n O O20 1.0 0.6155880000000001 0.753272 0.125716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Mo4N4O20Ne\n_chemical_formula_sum \"Mg2 Mo4 N4 O20 Ne1\"\n_cell_length_a 5.91235041\n_cell_length_b 6.43273011\n_cell_length_c 15.561932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.16113344000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 3.755606307594196e-17 0.4999999999999998 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999998 0.0 1.0000\n Mo Mo1 1.0 0.8760860000000003 0.254481 0.114757 1.0000\n Mo Mo2 1.0 0.623914 0.745519 0.6147570000000003 1.0000\n Mo Mo3 1.0 0.12391399999999993 0.745519 0.8852430000000003 1.0000\n Mo Mo4 1.0 0.37608600000000003 0.254481 0.385243 1.0000\n N N1 1.0 0.725433 0.918999 0.3668310000000002 1.0000\n N N2 1.0 0.7745670000000001 0.08100099999999999 0.8668310000000004 1.0000\n N N3 1.0 0.274567 0.08100099999999999 0.6331690000000003 1.0000\n N N4 1.0 0.22543300000000016 0.918999 0.1331690000000001 1.0000\n O O1 1.0 0.7425749999999999 0.9382939999999999 0.175141 1.0000\n O O2 1.0 0.757425 0.06170599999999998 0.6751410000000003 1.0000\n O O3 1.0 0.257425 0.06170599999999998 0.8248590000000003 1.0000\n O O4 1.0 0.24257499999999993 0.9382939999999999 0.3248590000000001 1.0000\n O O5 1.0 0.6428769999999999 0.29817399999999994 0.055421 1.0000\n O O6 1.0 0.857123 0.701826 0.555421 1.0000\n O O7 1.0 0.357123 0.701826 0.944579 1.0000\n O O8 1.0 0.14287700000000003 0.29817399999999994 0.44457900000000017 1.0000\n O O9 1.0 0.146647 0.30858399999999997 0.04996 1.0000\n O O10 1.0 0.353353 0.6914159999999999 0.54996 1.0000\n O O11 1.0 0.853353 0.6914159999999999 0.9500400000000002 1.0000\n O O12 1.0 0.646647 0.30858399999999997 0.45004 1.0000\n O O13 1.0 0.9719409999999999 0.4424079999999999 0.200164 1.0000\n O O14 1.0 0.5280590000000001 0.557592 0.700164 1.0000\n O O15 1.0 0.028059000000000014 0.557592 0.799836 1.0000\n O O16 1.0 0.47194100000000005 0.4424079999999999 0.299836 1.0000\n O O17 1.0 0.11558800000000002 0.753272 0.37428400000000006 1.0000\n O O18 1.0 0.384412 0.24672799999999998 0.8742840000000003 1.0000\n O O19 1.0 0.8844120000000001 0.24672799999999998 0.6257160000000004 1.0000\n O O20 1.0 0.6155880000000001 0.753272 0.125716 1.0000\n Ne Ne1 1.0 0.2611267100000001 0.86452913 0.11585703000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c774bfc-0333-463d-a9c9-a48c23b0e06a", "mp_id": "mp-1213210", "action_prompt": "Insert a Ge atom in the line between atoms at indices 52 and 20, and the inserted atom must be 0.62 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4Au10F42\n_chemical_formula_sum \"Dy4 Au10 F42\"\n_cell_length_a 8.107794\n_cell_length_b 9.192033930000001\n_cell_length_c 12.15973612\n_cell_angle_alpha 89.14093032999999\n_cell_angle_beta 88.92043854\n_cell_angle_gamma 88.90685491999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.1718619999999999 0.317277 0.495875 1.0000\n Dy Dy2 1.0 0.828138 0.682723 0.504125 1.0000\n Dy Dy3 1.0 0.165584 0.18145699999999998 0.000651 1.0000\n Dy Dy4 1.0 0.834416 0.818543 0.999349 1.0000\n Au Au1 1.0 0.941174 0.014514999999999998 0.295636 1.0000\n Au Au2 1.0 0.058826 0.9854849999999999 0.704364 1.0000\n Au Au3 1.0 0.05830599999999999 0.508182 0.790709 1.0000\n Au Au4 1.0 0.941694 0.491818 0.209291 1.0000\n Au Au5 1.0 0.518377 0.24962399999999996 0.244996 1.0000\n Au Au6 1.0 0.481623 0.750376 0.755004 1.0000\n Au Au7 1.0 0.326109 0.7223979999999998 0.404614 1.0000\n Au Au8 1.0 0.673891 0.27760199999999996 0.595386 1.0000\n Au Au9 1.0 0.336638 0.7766099999999998 0.09344 1.0000\n Au Au10 1.0 0.663362 0.22339 0.9065599999999999 1.0000\n F F1 1.0 0.024443 0.13175999999999993 0.41646399999999995 1.0000\n F F2 1.0 0.975557 0.86824 0.583536 1.0000\n F F3 1.0 0.096491 0.7434019999999998 0.089094 1.0000\n F F4 1.0 0.9035089999999997 0.25659799999999994 0.910906 1.0000\n F F5 1.0 0.342893 0.228456 0.360037 1.0000\n F F6 1.0 0.657107 0.771544 0.639963 1.0000\n F F7 1.0 0.08137299999999996 0.11881899999999998 0.18790700000000002 1.0000\n F F8 1.0 0.918627 0.881181 0.812093 1.0000\n F F9 1.0 0.684773 0.24348699999999998 0.357933 1.0000\n F F10 1.0 0.315227 0.7565129999999998 0.642067 1.0000\n F F11 1.0 0.084895 0.735883 0.385642 1.0000\n F F12 1.0 0.915105 0.2641169999999999 0.614358 1.0000\n F F13 1.0 0.085464 0.386496 0.31238 1.0000\n F F14 1.0 0.914536 0.613504 0.68762 1.0000\n F F15 1.0 0.196911 0.39966099999999993 0.8966299999999999 1.0000\n F F16 1.0 0.8030889999999997 0.600339 0.10336999999999999 1.0000\n F F17 1.0 0.326719 0.514478 0.45441599999999993 1.0000\n F F18 1.0 0.6732809999999997 0.485522 0.545584 1.0000\n F F19 1.0 0.697722 0.2705349999999999 0.138014 1.0000\n F F20 1.0 0.302278 0.7294649999999998 0.861986 1.0000\n F F21 1.0 0.055757 0.38746 0.08913999999999998 1.0000\n F F22 1.0 0.944243 0.61254 0.91086 1.0000\n F F23 1.0 0.18528 0.4074219999999999 0.673735 1.0000\n F F24 1.0 0.81472 0.592578 0.326265 1.0000\n F F25 1.0 0.43291 0.2794669999999999 0.57557 1.0000\n F F26 1.0 0.56709 0.7205329999999998 0.42443 1.0000\n F F27 1.0 0.15758 0.10333699999999998 0.818605 1.0000\n F F28 1.0 0.84242 0.8966629999999999 0.18139499999999997 1.0000\n F F29 1.0 0.357306 0.587848 0.165747 1.0000\n F F30 1.0 0.642694 0.41215199999999996 0.834253 1.0000\n F F31 1.0 0.322492 0.9757969999999999 0.026679 1.0000\n F F32 1.0 0.677508 0.024202999999999995 0.973321 1.0000\n F F33 1.0 0.668551 0.080744 0.654126 1.0000\n F F34 1.0 0.331449 0.9192559999999999 0.345874 1.0000\n F F35 1.0 0.19765899999999995 0.092624 0.597124 1.0000\n F F36 1.0 0.802341 0.907376 0.40287599999999996 1.0000\n F F37 1.0 0.5768519999999999 0.802391 0.10068899999999999 1.0000\n F F38 1.0 0.42314799999999986 0.19760899999999992 0.899311 1.0000\n F F39 1.0 0.359091 0.253359 0.122468 1.0000\n F F40 1.0 0.640909 0.746641 0.877532 1.0000\n F F41 1.0 0.0 0.0 0.0 1.0000\n F F42 1.0 1.7116601393442478e-18 0.4999999999999998 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4Au10F42Ge\n_chemical_formula_sum \"Dy4 Au10 F42 Ge1\"\n_cell_length_a 8.107794\n_cell_length_b 9.192033930000001\n_cell_length_c 12.15973612\n_cell_angle_alpha 89.14093032999999\n_cell_angle_beta 88.92043854\n_cell_angle_gamma 88.90685491999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.1718619999999999 0.317277 0.495875 1.0000\n Dy Dy2 1.0 0.828138 0.682723 0.504125 1.0000\n Dy Dy3 1.0 0.165584 0.18145699999999998 0.000651 1.0000\n Dy Dy4 1.0 0.834416 0.818543 0.999349 1.0000\n Au Au1 1.0 0.941174 0.014514999999999998 0.295636 1.0000\n Au Au2 1.0 0.058826 0.9854849999999999 0.704364 1.0000\n Au Au3 1.0 0.05830599999999999 0.508182 0.790709 1.0000\n Au Au4 1.0 0.941694 0.491818 0.209291 1.0000\n Au Au5 1.0 0.518377 0.24962399999999996 0.244996 1.0000\n Au Au6 1.0 0.481623 0.750376 0.755004 1.0000\n Au Au7 1.0 0.326109 0.7223979999999998 0.404614 1.0000\n Au Au8 1.0 0.673891 0.27760199999999996 0.595386 1.0000\n Au Au9 1.0 0.336638 0.7766099999999998 0.09344 1.0000\n Au Au10 1.0 0.663362 0.22339 0.9065599999999999 1.0000\n F F1 1.0 0.024443 0.13175999999999993 0.41646399999999995 1.0000\n F F2 1.0 0.975557 0.86824 0.583536 1.0000\n F F3 1.0 0.096491 0.7434019999999998 0.089094 1.0000\n F F4 1.0 0.9035089999999997 0.25659799999999994 0.910906 1.0000\n F F5 1.0 0.342893 0.228456 0.360037 1.0000\n F F6 1.0 0.657107 0.771544 0.639963 1.0000\n F F7 1.0 0.08137299999999996 0.11881899999999998 0.18790700000000002 1.0000\n F F8 1.0 0.918627 0.881181 0.812093 1.0000\n F F9 1.0 0.684773 0.24348699999999998 0.357933 1.0000\n F F10 1.0 0.315227 0.7565129999999998 0.642067 1.0000\n F F11 1.0 0.084895 0.735883 0.385642 1.0000\n F F12 1.0 0.915105 0.2641169999999999 0.614358 1.0000\n F F13 1.0 0.085464 0.386496 0.31238 1.0000\n F F14 1.0 0.914536 0.613504 0.68762 1.0000\n F F15 1.0 0.196911 0.39966099999999993 0.8966299999999999 1.0000\n F F16 1.0 0.8030889999999997 0.600339 0.10336999999999999 1.0000\n F F17 1.0 0.326719 0.514478 0.45441599999999993 1.0000\n F F18 1.0 0.6732809999999997 0.485522 0.545584 1.0000\n F F19 1.0 0.697722 0.2705349999999999 0.138014 1.0000\n F F20 1.0 0.302278 0.7294649999999998 0.861986 1.0000\n F F21 1.0 0.055757 0.38746 0.08913999999999998 1.0000\n F F22 1.0 0.944243 0.61254 0.91086 1.0000\n F F23 1.0 0.18528 0.4074219999999999 0.673735 1.0000\n F F24 1.0 0.81472 0.592578 0.326265 1.0000\n F F25 1.0 0.43291 0.2794669999999999 0.57557 1.0000\n F F26 1.0 0.56709 0.7205329999999998 0.42443 1.0000\n F F27 1.0 0.15758 0.10333699999999998 0.818605 1.0000\n F F28 1.0 0.84242 0.8966629999999999 0.18139499999999997 1.0000\n F F29 1.0 0.357306 0.587848 0.165747 1.0000\n F F30 1.0 0.642694 0.41215199999999996 0.834253 1.0000\n F F31 1.0 0.322492 0.9757969999999999 0.026679 1.0000\n F F32 1.0 0.677508 0.024202999999999995 0.973321 1.0000\n F F33 1.0 0.668551 0.080744 0.654126 1.0000\n F F34 1.0 0.331449 0.9192559999999999 0.345874 1.0000\n F F35 1.0 0.19765899999999995 0.092624 0.597124 1.0000\n F F36 1.0 0.802341 0.907376 0.40287599999999996 1.0000\n F F37 1.0 0.5768519999999999 0.802391 0.10068899999999999 1.0000\n F F38 1.0 0.42314799999999986 0.19760899999999992 0.899311 1.0000\n F F39 1.0 0.359091 0.253359 0.122468 1.0000\n F F40 1.0 0.640909 0.746641 0.877532 1.0000\n F F41 1.0 0.0 0.0 0.0 1.0000\n F F42 1.0 1.7116601393442478e-18 0.4999999999999998 0.49999999999999994 1.0000\n Ge Ge1 1.0 0.29493814199999996 0.22228026 0.137584409 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77329aa0-c2dd-4d4b-80c3-c6d317d44a28", "mp_id": "mp-1094347", "action_prompt": "Insert a Ac atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.48 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6Ti6\n_chemical_formula_sum \"Mg6 Ti6\"\n_cell_length_a 4.882673\n_cell_length_b 5.098113\n_cell_length_c 9.429558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.982692 0.25351200000000007 1.0000\n Mg Mg2 1.0 0.0 0.988225 0.9163690000000002 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.343952 0.2554070000000001 1.0000\n Mg Mg4 1.0 0.0 0.488225 0.08363100000000001 1.0000\n Mg Mg5 1.0 0.0 0.482692 0.746488 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.8439520000000001 0.7445930000000002 1.0000\n Ti Ti1 1.0 0.0 0.004259 0.5687310000000001 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.347974 0.576198 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.332957 0.920011 1.0000\n Ti Ti4 1.0 0.0 0.504259 0.431269 1.0000\n Ti Ti5 1.0 0.4999999999999999 0.847974 0.423802 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.832957 0.07998900000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6Ti6Ac\n_chemical_formula_sum \"Mg6 Ti6 Ac1\"\n_cell_length_a 4.882673\n_cell_length_b 5.098113\n_cell_length_c 9.429558\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.982692 0.25351200000000007 1.0000\n Mg Mg2 1.0 0.0 0.988225 0.9163690000000002 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.343952 0.2554070000000001 1.0000\n Mg Mg4 1.0 0.0 0.488225 0.08363100000000001 1.0000\n Mg Mg5 1.0 0.0 0.482692 0.746488 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.8439520000000001 0.7445930000000002 1.0000\n Ti Ti1 1.0 0.0 0.004259 0.5687310000000001 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.347974 0.576198 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.332957 0.920011 1.0000\n Ti Ti4 1.0 0.0 0.504259 0.431269 1.0000\n Ti Ti5 1.0 0.4999999999999999 0.847974 0.423802 1.0000\n Ti Ti6 1.0 0.4999999999999999 0.832957 0.07998900000000002 1.0000\n Ac Ac1 1.0 0.17799999999999996 0.6073863399999999 0.5092143560000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b354e58-6d74-48c2-923b-82bb2cb7b64d", "mp_id": "mp-1028120", "action_prompt": "Insert a Th atom in the line between atoms at indices 13 and 1, and the inserted atom must be 0.77 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg14C\n_chemical_formula_sum \"Ca1 Mg14 C1\"\n_cell_length_a 6.42100773\n_cell_length_b 6.4210072\n_cell_length_c 10.03864201\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18145986000000017 0.8407294300000001 0.125 1.0000\n Mg Mg2 1.0 0.15183411 0.82591656 0.625 1.0000\n Mg Mg3 1.0 0.65927057 0.31854014 0.125 1.0000\n Mg Mg4 1.0 0.67408344 0.34816589 0.625 1.0000\n Mg Mg5 1.0 0.6592705700000001 0.8407294300000001 0.125 1.0000\n Mg Mg6 1.0 0.67408344 0.82591656 0.625 1.0000\n Mg Mg7 1.0 0.32491064 0.17508936 0.40395193 1.0000\n Mg Mg8 1.0 0.32491064 0.17508936 0.84604807 1.0000\n Mg Mg9 1.0 0.32491064 0.64982228 0.40395193 1.0000\n Mg Mg10 1.0 0.32491064 0.64982228 0.84604807 1.0000\n Mg Mg11 1.0 0.85017772 0.17508936 0.40395193 1.0000\n Mg Mg12 1.0 0.85017772 0.17508936 0.84604807 1.0000\n Mg Mg13 1.0 0.833333 0.6666670000000001 0.36419064 1.0000\n Mg Mg14 1.0 0.833333 0.6666670000000001 0.88580936 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg14CTh\n_chemical_formula_sum \"Ca1 Mg14 C1 Th1\"\n_cell_length_a 6.42100773\n_cell_length_b 6.4210072\n_cell_length_c 10.03864201\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.18145986000000017 0.8407294300000001 0.125 1.0000\n Mg Mg2 1.0 0.15183411 0.82591656 0.625 1.0000\n Mg Mg3 1.0 0.65927057 0.31854014 0.125 1.0000\n Mg Mg4 1.0 0.67408344 0.34816589 0.625 1.0000\n Mg Mg5 1.0 0.6592705700000001 0.8407294300000001 0.125 1.0000\n Mg Mg6 1.0 0.67408344 0.82591656 0.625 1.0000\n Mg Mg7 1.0 0.32491064 0.17508936 0.40395193 1.0000\n Mg Mg8 1.0 0.32491064 0.17508936 0.84604807 1.0000\n Mg Mg9 1.0 0.32491064 0.64982228 0.40395193 1.0000\n Mg Mg10 1.0 0.32491064 0.64982228 0.84604807 1.0000\n Mg Mg11 1.0 0.85017772 0.17508936 0.40395193 1.0000\n Mg Mg12 1.0 0.85017772 0.17508936 0.84604807 1.0000\n Mg Mg13 1.0 0.833333 0.6666670000000001 0.36419064 1.0000\n Mg Mg14 1.0 0.833333 0.6666670000000001 0.88580936 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n Th Th1 1.0 0.7407670141200001 0.6913838650600002 0.33022556912 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc6ec0a6-d62c-444b-bfb6-dc9e5bb0b64f", "mp_id": "mp-1219272", "action_prompt": "Insert a Dy atom in the line between atoms at indices 37 and 41, and the inserted atom must be 3.37 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4CrFe33C4\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4CrFe33C4Dy\n_chemical_formula_sum \"Sm4 Cr1 Fe33 C4 Dy1\"\n_cell_length_a 6.50403639\n_cell_length_b 6.48021192\n_cell_length_c 13.00634797\n_cell_angle_alpha 83.55663481\n_cell_angle_beta 83.5493849\n_cell_angle_gamma 83.68356637\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.664971 0.6501210000000001 0.32532099999999997 1.0000\n Sm Sm2 1.0 0.6670980000000002 0.6511460000000001 0.825533 1.0000\n Sm Sm3 1.0 0.333055 0.349248 0.1749 1.0000\n Sm Sm4 1.0 0.3406 0.35571099999999994 0.677159 1.0000\n Cr Cr1 1.0 0.0926 0.093245 0.547022 1.0000\n Fe Fe1 1.0 0.8540000000000001 0.341567 0.170742 1.0000\n Fe Fe2 1.0 0.8550840000000002 0.34366199999999997 0.671288 1.0000\n Fe Fe3 1.0 0.339527 0.34314800000000006 0.4274279999999999 1.0000\n Fe Fe4 1.0 0.3415290000000002 0.34412899999999996 0.927483 1.0000\n Fe Fe5 1.0 0.34084000000000003 0.8544399999999999 0.17147099999999998 1.0000\n Fe Fe6 1.0 0.34026300000000015 0.8545799999999999 0.67215 1.0000\n Fe Fe7 1.0 0.14338100000000004 0.6560569999999999 0.329719 1.0000\n Fe Fe8 1.0 0.146118 0.6584239999999999 0.828093 1.0000\n Fe Fe9 1.0 0.658983 0.656842 0.072572 1.0000\n Fe Fe10 1.0 0.661928 0.656861 0.572007 1.0000\n Fe Fe11 1.0 0.6598559999999999 0.14440500000000003 0.328898 1.0000\n Fe Fe12 1.0 0.6610590000000003 0.14561800000000003 0.827936 1.0000\n Fe Fe13 1.0 0.2851180000000001 0.712235 0.4987839999999999 1.0000\n Fe Fe14 1.0 0.28528200000000015 0.715076 0.9991259999999998 1.0000\n Fe Fe15 1.0 0.7132000000000001 0.00158 0.142796 1.0000\n Fe Fe16 1.0 0.7120719999999999 0.0006350000000000199 0.6417919999999999 1.0000\n Fe Fe17 1.0 0.00014200000000000576 0.282187 0.35865199999999997 1.0000\n Fe Fe18 1.0 0.00036700000000000296 0.28431500000000004 0.8579859999999999 1.0000\n Fe Fe19 1.0 0.28478000000000003 0.9963719999999998 0.35641199999999995 1.0000\n Fe Fe20 1.0 0.28548099999999993 0.9990430000000001 0.856906 1.0000\n Fe Fe21 1.0 0.9997950000000001 0.717234 0.141386 1.0000\n Fe Fe22 1.0 0.001997999999999984 0.715455 0.641204 1.0000\n Fe Fe23 1.0 0.714468 0.284432 0.000731 1.0000\n Fe Fe24 1.0 0.7111780000000001 0.2840159999999999 0.500799 1.0000\n Fe Fe25 1.0 0.9989400000000004 0.9992989999999998 0.25024 1.0000\n Fe Fe26 1.0 0.0005129999999999833 0.0010719999999999903 0.748905 1.0000\n Fe Fe27 1.0 0.9999230000000002 0.4980479999999999 0.500632 1.0000\n Fe Fe28 1.0 0.0003550000000000208 0.5000399999999998 0.999572 1.0000\n Fe Fe29 1.0 0.4997230000000002 1.9000000000024944e-05 0.999616 1.0000\n Fe Fe30 1.0 0.497091 0.9998359999999998 0.500382 1.0000\n Fe Fe31 1.0 0.9084680000000003 0.9092709999999999 0.452989 1.0000\n Fe Fe32 1.0 0.9039990000000003 0.903896 0.9526769999999999 1.0000\n Fe Fe33 1.0 0.095949 0.095167 0.047958 1.0000\n C C1 1.0 0.500145 0.500259 0.00023499999999999994 1.0000\n C C2 1.0 0.500064 0.500378 0.500062 1.0000\n C C3 1.0 0.500036 0.00041899999999999804 0.250413 1.0000\n C C4 1.0 0.500022 0.0005119999999999917 0.75002 1.0000\n Dy Dy1 1.0 0.23616233100000003 0.062321715000000014 0.291573514 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a23d6e80-6ec2-44f0-8cc5-a25ecdf10aa9", "mp_id": "mp-20399", "action_prompt": "Insert a Al atom in the line between atoms at indices 15 and 10, and the inserted atom must be 6.85 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Mn2Mo2O12\n_chemical_formula_sum \"Ba4 Mn2 Mo2 O12\"\n_cell_length_a 5.88137151\n_cell_length_b 5.88137067\n_cell_length_c 10.18683375\n_cell_angle_alpha 106.77865099\n_cell_angle_beta 73.22134409\n_cell_angle_gamma 119.99999968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8750000000000001 0.12500000000000003 0.375 1.0000\n Ba Ba2 1.0 0.37499999999999994 0.625 0.875 1.0000\n Ba Ba3 1.0 0.625 0.375 0.12499999999999997 1.0000\n Ba Ba4 1.0 0.12500000000000008 0.875 0.6249999999999999 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.7499999999999999 0.25000000000000006 0.75 1.0000\n Mo Mo2 1.0 0.25 0.75 0.24999999999999994 1.0000\n O O1 1.0 0.3677000000000001 0.10310099999999998 0.36769999999999997 1.0000\n O O2 1.0 0.8677 0.603101 0.8677 1.0000\n O O3 1.0 0.13230000000000006 0.8677000000000001 0.1323 1.0000\n O O4 1.0 0.6323 0.3676999999999999 0.6322999999999998 1.0000\n O O5 1.0 0.3677 0.6322999999999999 0.36769999999999997 1.0000\n O O6 1.0 0.8677 0.13229999999999997 0.8677 1.0000\n O O7 1.0 0.8968989999999999 0.6322999999999999 0.36769999999999997 1.0000\n O O8 1.0 0.396899 0.13229999999999997 0.8677 1.0000\n O O9 1.0 0.13230000000000006 0.39689900000000006 0.1323 1.0000\n O O10 1.0 0.6323 0.896899 0.6322999999999998 1.0000\n O O11 1.0 0.603101 0.8677000000000001 0.1323 1.0000\n O O12 1.0 0.10310100000000004 0.3676999999999999 0.6322999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Mn2Mo2O12Al\n_chemical_formula_sum \"Ba4 Mn2 Mo2 O12 Al1\"\n_cell_length_a 5.88137151\n_cell_length_b 5.88137067\n_cell_length_c 10.18683375\n_cell_angle_alpha 106.77865099\n_cell_angle_beta 73.22134409\n_cell_angle_gamma 119.99999968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8750000000000001 0.12500000000000003 0.375 1.0000\n Ba Ba2 1.0 0.37499999999999994 0.625 0.875 1.0000\n Ba Ba3 1.0 0.625 0.375 0.12499999999999997 1.0000\n Ba Ba4 1.0 0.12500000000000008 0.875 0.6249999999999999 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.7499999999999999 0.25000000000000006 0.75 1.0000\n Mo Mo2 1.0 0.25 0.75 0.24999999999999994 1.0000\n O O1 1.0 0.3677000000000001 0.10310099999999998 0.36769999999999997 1.0000\n O O2 1.0 0.8677 0.603101 0.8677 1.0000\n O O3 1.0 0.13230000000000006 0.8677000000000001 0.1323 1.0000\n O O4 1.0 0.6323 0.3676999999999999 0.6322999999999998 1.0000\n O O5 1.0 0.3677 0.6322999999999999 0.36769999999999997 1.0000\n O O6 1.0 0.8677 0.13229999999999997 0.8677 1.0000\n O O7 1.0 0.8968989999999999 0.6322999999999999 0.36769999999999997 1.0000\n O O8 1.0 0.396899 0.13229999999999997 0.8677 1.0000\n O O9 1.0 0.13230000000000006 0.39689900000000006 0.1323 1.0000\n O O10 1.0 0.6323 0.896899 0.6322999999999998 1.0000\n O O11 1.0 0.603101 0.8677000000000001 0.1323 1.0000\n O O12 1.0 0.10310100000000004 0.3676999999999999 0.6322999999999998 1.0000\n Al Al1 1.0 0.2235866550000001 0.6139870000000001 0.38601299999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8977f099-0077-4e54-be14-912a51d03052", "mp_id": "mp-20014", "action_prompt": "Insert a Ds atom in the line between atoms at indices 28 and 14, and the inserted atom must be 1.27 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4V4Mo4O28\n_chemical_formula_sum \"Al4 V4 Mo4 O28\"\n_cell_length_a 5.451499\n_cell_length_b 8.304975\n_cell_length_c 12.961972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7500000000000001 0.23400500000000007 0.11227699999999999 1.0000\n Al Al2 1.0 0.25 0.765995 0.8877229999999999 1.0000\n Al Al3 1.0 0.25 0.7340050000000002 0.387723 1.0000\n Al Al4 1.0 0.7500000000000001 0.26599500000000004 0.612277 1.0000\n V V1 1.0 0.25 0.432514 0.985442 1.0000\n V V2 1.0 0.7500000000000001 0.5674860000000004 0.014558 1.0000\n V V3 1.0 0.7500000000000001 0.932514 0.514558 1.0000\n V V4 1.0 0.25 0.067486 0.48544199999999993 1.0000\n Mo Mo1 1.0 0.7500000000000001 0.04501 0.855094 1.0000\n Mo Mo2 1.0 0.25 0.95499 0.144906 1.0000\n Mo Mo3 1.0 0.25 0.54501 0.644906 1.0000\n Mo Mo4 1.0 0.7500000000000001 0.45499000000000017 0.355094 1.0000\n O O1 1.0 0.25 0.283823 0.905238 1.0000\n O O2 1.0 0.7500000000000001 0.716177 0.09476199999999999 1.0000\n O O3 1.0 0.7500000000000001 0.783823 0.594762 1.0000\n O O4 1.0 0.25 0.216177 0.405238 1.0000\n O O5 1.0 0.022250000000000002 0.5988770000000001 0.9305659999999999 1.0000\n O O6 1.0 0.52225 0.4011230000000002 0.069434 1.0000\n O O7 1.0 0.97775 0.098877 0.569434 1.0000\n O O8 1.0 0.47775000000000006 0.901123 0.430566 1.0000\n O O9 1.0 0.97775 0.4011230000000002 0.069434 1.0000\n O O10 1.0 0.47775000000000006 0.5988770000000001 0.9305659999999999 1.0000\n O O11 1.0 0.022250000000000002 0.901123 0.430566 1.0000\n O O12 1.0 0.52225 0.098877 0.569434 1.0000\n O O13 1.0 0.49111800000000005 0.585894 0.351329 1.0000\n O O14 1.0 0.991118 0.414106 0.648671 1.0000\n O O15 1.0 0.5088820000000001 0.085894 0.148671 1.0000\n O O16 1.0 0.008882 0.914106 0.851329 1.0000\n O O17 1.0 0.5088820000000001 0.414106 0.648671 1.0000\n O O18 1.0 0.008882 0.585894 0.351329 1.0000\n O O19 1.0 0.49111800000000005 0.914106 0.851329 1.0000\n O O20 1.0 0.991118 0.085894 0.148671 1.0000\n O O21 1.0 0.7500000000000001 0.344388 0.47350800000000004 1.0000\n O O22 1.0 0.25 0.655612 0.526492 1.0000\n O O23 1.0 0.25 0.844388 0.026492 1.0000\n O O24 1.0 0.7500000000000001 0.155612 0.973508 1.0000\n O O25 1.0 0.7500000000000001 0.32226 0.246119 1.0000\n O O26 1.0 0.25 0.6777400000000003 0.753881 1.0000\n O O27 1.0 0.25 0.82226 0.253881 1.0000\n O O28 1.0 0.7500000000000001 0.17774 0.746119 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4V4Mo4O28Ds\n_chemical_formula_sum \"Al4 V4 Mo4 O28 Ds1\"\n_cell_length_a 5.451499\n_cell_length_b 8.304975\n_cell_length_c 12.961972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.7500000000000001 0.23400500000000007 0.11227699999999999 1.0000\n Al Al2 1.0 0.25 0.765995 0.8877229999999999 1.0000\n Al Al3 1.0 0.25 0.7340050000000002 0.387723 1.0000\n Al Al4 1.0 0.7500000000000001 0.26599500000000004 0.612277 1.0000\n V V1 1.0 0.25 0.432514 0.985442 1.0000\n V V2 1.0 0.7500000000000001 0.5674860000000004 0.014558 1.0000\n V V3 1.0 0.7500000000000001 0.932514 0.514558 1.0000\n V V4 1.0 0.25 0.067486 0.48544199999999993 1.0000\n Mo Mo1 1.0 0.7500000000000001 0.04501 0.855094 1.0000\n Mo Mo2 1.0 0.25 0.95499 0.144906 1.0000\n Mo Mo3 1.0 0.25 0.54501 0.644906 1.0000\n Mo Mo4 1.0 0.7500000000000001 0.45499000000000017 0.355094 1.0000\n O O1 1.0 0.25 0.283823 0.905238 1.0000\n O O2 1.0 0.7500000000000001 0.716177 0.09476199999999999 1.0000\n O O3 1.0 0.7500000000000001 0.783823 0.594762 1.0000\n O O4 1.0 0.25 0.216177 0.405238 1.0000\n O O5 1.0 0.022250000000000002 0.5988770000000001 0.9305659999999999 1.0000\n O O6 1.0 0.52225 0.4011230000000002 0.069434 1.0000\n O O7 1.0 0.97775 0.098877 0.569434 1.0000\n O O8 1.0 0.47775000000000006 0.901123 0.430566 1.0000\n O O9 1.0 0.97775 0.4011230000000002 0.069434 1.0000\n O O10 1.0 0.47775000000000006 0.5988770000000001 0.9305659999999999 1.0000\n O O11 1.0 0.022250000000000002 0.901123 0.430566 1.0000\n O O12 1.0 0.52225 0.098877 0.569434 1.0000\n O O13 1.0 0.49111800000000005 0.585894 0.351329 1.0000\n O O14 1.0 0.991118 0.414106 0.648671 1.0000\n O O15 1.0 0.5088820000000001 0.085894 0.148671 1.0000\n O O16 1.0 0.008882 0.914106 0.851329 1.0000\n O O17 1.0 0.5088820000000001 0.414106 0.648671 1.0000\n O O18 1.0 0.008882 0.585894 0.351329 1.0000\n O O19 1.0 0.49111800000000005 0.914106 0.851329 1.0000\n O O20 1.0 0.991118 0.085894 0.148671 1.0000\n O O21 1.0 0.7500000000000001 0.344388 0.47350800000000004 1.0000\n O O22 1.0 0.25 0.655612 0.526492 1.0000\n O O23 1.0 0.25 0.844388 0.026492 1.0000\n O O24 1.0 0.7500000000000001 0.155612 0.973508 1.0000\n O O25 1.0 0.7500000000000001 0.32226 0.246119 1.0000\n O O26 1.0 0.25 0.6777400000000003 0.753881 1.0000\n O O27 1.0 0.25 0.82226 0.253881 1.0000\n O O28 1.0 0.7500000000000001 0.17774 0.746119 1.0000\n Ds Ds1 1.0 0.5988190140000001 0.552010441 0.628562943 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afb44e26-cc21-4473-9684-e202a1c8ee81", "mp_id": "mp-759254", "action_prompt": "Insert a Bi atom in the line between atoms at indices 68 and 15, and the inserted atom must be 1.98 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Bi8P14O48\n_chemical_formula_sum \"Li2 Bi8 P14 O48\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Bi8P14O48Bi\n_chemical_formula_sum \"Li2 Bi9 P14 O48\"\n_cell_length_a 11.00550326\n_cell_length_b 11.136804660000001\n_cell_length_c 11.62396838\n_cell_angle_alpha 112.28091033\n_cell_angle_beta 108.88945785\n_cell_angle_gamma 104.86187664\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.03310500000000001 0.326975 0.617925 1.0000\n Li Li2 1.0 0.966895 0.673025 0.38207499999999994 1.0000\n Bi Bi1 1.0 0.240884 0.824712 0.746785 1.0000\n Bi Bi2 1.0 0.07917700000000003 0.712056 0.064321 1.0000\n Bi Bi3 1.0 0.3733140000000001 0.23314900000000002 0.8884880000000002 1.0000\n Bi Bi4 1.0 0.428067 0.598709 0.403634 1.0000\n Bi Bi5 1.0 0.5719330000000001 0.40129099999999995 0.5963659999999998 1.0000\n Bi Bi6 1.0 0.6266860000000002 0.766851 0.11151199999999999 1.0000\n Bi Bi7 1.0 0.9208230000000001 0.287944 0.935679 1.0000\n Bi Bi8 1.0 0.7591160000000001 0.17528799999999997 0.253215 1.0000\n P P1 1.0 0.997676 0.9742739999999998 0.772998 1.0000\n P P2 1.0 0.22318299999999996 0.8147899999999999 0.42589999999999995 1.0000\n P P3 1.0 0.07622000000000005 0.335356 0.298829 1.0000\n P P4 1.0 0.516133 0.725348 0.763713 1.0000\n P P5 1.0 0.244442 0.11528199999999987 0.504299 1.0000\n P P6 1.0 0.39872899999999994 0.9636289999999998 0.140975 1.0000\n P P7 1.0 0.299301 0.5234009999999999 0.037427 1.0000\n P P8 1.0 0.700699 0.476599 0.962573 1.0000\n P P9 1.0 0.601271 0.036370999999999945 0.859025 1.0000\n P P10 1.0 0.755558 0.8847179999999998 0.49570099999999995 1.0000\n P P11 1.0 0.483867 0.274652 0.236287 1.0000\n P P12 1.0 0.92378 0.664644 0.701171 1.0000\n P P13 1.0 0.776817 0.18521000000000004 0.5741 1.0000\n P P14 1.0 0.002323999999999979 0.02572599999999999 0.22700199999999998 1.0000\n O O1 1.0 0.012035999999999946 0.6582349999999999 0.828805 1.0000\n O O2 1.0 0.994894 0.658472 0.605844 1.0000\n O O3 1.0 0.326106 0.9181729999999998 0.986702 1.0000\n O O4 1.0 0.022470999999999974 0.9128209999999999 0.124482 1.0000\n O O5 1.0 0.15809999999999996 0.800881 0.522367 1.0000\n O O6 1.0 0.09455600000000007 0.7257289999999998 0.276668 1.0000\n O O7 1.0 0.25473099999999993 0.3673669999999998 0.9220529999999999 1.0000\n O O8 1.0 0.15142799999999998 0.007792999999999999 0.799707 1.0000\n O O9 1.0 0.28440599999999994 0.9816559999999999 0.46635399999999994 1.0000\n O O10 1.0 0.359138 0.6878319999999999 0.726577 1.0000\n O O11 1.0 0.08217899999999996 0.053927999999999914 0.3851629999999999 1.0000\n O O12 1.0 0.07340799999999999 0.17301799999999998 0.23321099999999997 1.0000\n O O13 1.0 0.231459 0.44152499999999995 0.382006 1.0000\n O O14 1.0 0.238481 0.1662559999999999 0.641145 1.0000\n O O15 1.0 0.154503 0.531353 0.021031 1.0000\n O O16 1.0 0.34943899999999994 0.7793289999999998 0.445731 1.0000\n O O17 1.0 0.31125899999999995 0.8708909999999999 0.181211 1.0000\n O O18 1.0 0.606631 0.7464379999999999 0.906163 1.0000\n O O19 1.0 0.5833740000000001 0.8751349999999999 0.766213 1.0000\n O O20 1.0 0.34133899999999995 0.22166699999999998 0.4868279999999999 1.0000\n O O21 1.0 0.5261409999999999 0.615227 0.641952 1.0000\n O O22 1.0 0.4465149999999999 0.02453499999999999 0.8076459999999999 1.0000\n O O23 1.0 0.6131060000000002 0.3689799999999998 0.9915829999999999 1.0000\n O O24 1.0 0.39099800000000007 0.5543759999999999 0.18698499999999998 1.0000\n O O25 1.0 0.609002 0.445624 0.813015 1.0000\n O O26 1.0 0.386894 0.63102 0.008417 1.0000\n O O27 1.0 0.5534850000000001 0.9754649999999998 0.19235399999999997 1.0000\n O O28 1.0 0.4738590000000001 0.384773 0.3580479999999999 1.0000\n O O29 1.0 0.658661 0.7783329999999999 0.513172 1.0000\n O O30 1.0 0.41662600000000005 0.12486499999999998 0.23378699999999997 1.0000\n O O31 1.0 0.3933690000000001 0.25356199999999995 0.093837 1.0000\n O O32 1.0 0.688741 0.129109 0.818789 1.0000\n O O33 1.0 0.6505610000000001 0.220671 0.554269 1.0000\n O O34 1.0 0.8454969999999999 0.468647 0.9789689999999999 1.0000\n O O35 1.0 0.761519 0.8337439999999999 0.3588549999999999 1.0000\n O O36 1.0 0.7685410000000001 0.5584749999999999 0.617994 1.0000\n O O37 1.0 0.926592 0.8269819999999999 0.766789 1.0000\n O O38 1.0 0.9178210000000001 0.946072 0.614837 1.0000\n O O39 1.0 0.6408620000000002 0.312168 0.273423 1.0000\n O O40 1.0 0.715594 0.018344000000000023 0.533646 1.0000\n O O41 1.0 0.8485720000000001 0.9922069999999998 0.200293 1.0000\n O O42 1.0 0.745269 0.632633 0.077947 1.0000\n O O43 1.0 0.905444 0.274271 0.723332 1.0000\n O O44 1.0 0.8419 0.19911899999999993 0.477633 1.0000\n O O45 1.0 0.977529 0.08717900000000008 0.8755179999999999 1.0000\n O O46 1.0 0.6738940000000001 0.081827 0.013298 1.0000\n O O47 1.0 0.0051059999999999795 0.34152799999999994 0.394156 1.0000\n O O48 1.0 0.987964 0.341765 0.17119499999999999 1.0000\n Bi Bi9 1.0 0.9074941999999999 0.19322944999999997 0.7866382969999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3aa32d05-7838-461a-933d-2c1736793001", "mp_id": "mp-1189578", "action_prompt": "Insert a Cu atom in the line between atoms at indices 14 and 3, and the inserted atom must be 7.77 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4N4O12\n_chemical_formula_sum \"V4 N4 O12\"\n_cell_length_a 5.219632\n_cell_length_b 12.524772\n_cell_length_c 6.098239\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.533645 0.31712499999999993 0.25 1.0000\n V V2 1.0 0.466355 0.6828749999999998 0.7500000000000002 1.0000\n V V3 1.0 0.533645 0.182875 0.7500000000000002 1.0000\n V V4 1.0 0.466355 0.8171249999999999 0.25 1.0000\n N N1 1.0 0.06169 0.087604 0.25 1.0000\n N N2 1.0 0.93831 0.9123959999999998 0.7500000000000002 1.0000\n N N3 1.0 0.06169 0.41239599999999993 0.7500000000000002 1.0000\n N N4 1.0 0.93831 0.587604 0.25 1.0000\n O O1 1.0 0.439357 0.24999999999999992 0.0 1.0000\n O O2 1.0 0.560643 0.75 0.49999999999999994 1.0000\n O O3 1.0 0.560643 0.75 0.0 1.0000\n O O4 1.0 0.439357 0.24999999999999992 0.49999999999999994 1.0000\n O O5 1.0 0.850876 0.335333 0.25 1.0000\n O O6 1.0 0.149124 0.664667 0.7500000000000002 1.0000\n O O7 1.0 0.850876 0.16466699999999998 0.7500000000000002 1.0000\n O O8 1.0 0.149124 0.835333 0.25 1.0000\n O O9 1.0 0.44051000000000007 0.447074 0.25 1.0000\n O O10 1.0 0.55949 0.5529259999999999 0.7500000000000002 1.0000\n O O11 1.0 0.44051000000000007 0.05292599999999999 0.7500000000000002 1.0000\n O O12 1.0 0.55949 0.9470739999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4N4O12Cu\n_chemical_formula_sum \"V4 N4 O12 Cu1\"\n_cell_length_a 5.219632\n_cell_length_b 12.524772\n_cell_length_c 6.098239\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.533645 0.31712499999999993 0.25 1.0000\n V V2 1.0 0.466355 0.6828749999999998 0.7500000000000002 1.0000\n V V3 1.0 0.533645 0.182875 0.7500000000000002 1.0000\n V V4 1.0 0.466355 0.8171249999999999 0.25 1.0000\n N N1 1.0 0.06169 0.087604 0.25 1.0000\n N N2 1.0 0.93831 0.9123959999999998 0.7500000000000002 1.0000\n N N3 1.0 0.06169 0.41239599999999993 0.7500000000000002 1.0000\n N N4 1.0 0.93831 0.587604 0.25 1.0000\n O O1 1.0 0.439357 0.24999999999999992 0.0 1.0000\n O O2 1.0 0.560643 0.75 0.49999999999999994 1.0000\n O O3 1.0 0.560643 0.75 0.0 1.0000\n O O4 1.0 0.439357 0.24999999999999992 0.49999999999999994 1.0000\n O O5 1.0 0.850876 0.335333 0.25 1.0000\n O O6 1.0 0.149124 0.664667 0.7500000000000002 1.0000\n O O7 1.0 0.850876 0.16466699999999998 0.7500000000000002 1.0000\n O O8 1.0 0.149124 0.835333 0.25 1.0000\n O O9 1.0 0.44051000000000007 0.447074 0.25 1.0000\n O O10 1.0 0.55949 0.5529259999999999 0.7500000000000002 1.0000\n O O11 1.0 0.44051000000000007 0.05292599999999999 0.7500000000000002 1.0000\n O O12 1.0 0.55949 0.9470739999999999 0.25 1.0000\n Cu Cu1 1.0 0.517111772 0.7310005439999998 0.316 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7d7f36c-b1e0-4d36-8cc0-c52b20ebefc7", "mp_id": "mp-557589", "action_prompt": "Insert a Nd atom in the line between atoms at indices 55 and 50, and the inserted atom must be 6.04 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36\n_chemical_formula_sum \"Tl4 Zn4 P12 O36\"\n_cell_length_a 5.225835\n_cell_length_b 12.118744\n_cell_length_c 13.154656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.078799 0.140852 0.25 1.0000\n Tl Tl2 1.0 0.921201 0.859148 0.75 1.0000\n Tl Tl3 1.0 0.078799 0.3591480000000001 0.75 1.0000\n Tl Tl4 1.0 0.921201 0.640852 0.25 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.51021 0.9155480000000003 0.134696 1.0000\n P P2 1.0 0.48979 0.08445200000000001 0.634696 1.0000\n P P3 1.0 0.51021 0.584452 0.865304 1.0000\n P P4 1.0 0.250495 0.75 0.0 1.0000\n P P5 1.0 0.51021 0.9155480000000003 0.365304 1.0000\n P P6 1.0 0.48979 0.415548 0.365304 1.0000\n P P7 1.0 0.250495 0.75 0.49999999999999994 1.0000\n P P8 1.0 0.749505 0.25 0.49999999999999994 1.0000\n P P9 1.0 0.48979 0.415548 0.134696 1.0000\n P P10 1.0 0.51021 0.584452 0.634696 1.0000\n P P11 1.0 0.48979 0.08445200000000001 0.865304 1.0000\n P P12 1.0 0.749505 0.25 0.0 1.0000\n O O1 1.0 0.550699 0.29759 0.417389 1.0000\n O O2 1.0 0.550699 0.29759 0.082611 1.0000\n O O3 1.0 0.791973 0.9373300000000001 0.373881 1.0000\n O O4 1.0 0.449301 0.7975900000000001 0.417389 1.0000\n O O5 1.0 0.323147 0.002889 0.398899 1.0000\n O O6 1.0 0.449301 0.70241 0.9173890000000001 1.0000\n O O7 1.0 0.550699 0.20241 0.582611 1.0000\n O O8 1.0 0.104594 0.657592 0.049404 1.0000\n O O9 1.0 0.323147 0.4971110000000001 0.8988990000000001 1.0000\n O O10 1.0 0.55706 0.379345 0.25 1.0000\n O O11 1.0 0.676853 0.502889 0.398899 1.0000\n O O12 1.0 0.44294000000000006 0.620655 0.75 1.0000\n O O13 1.0 0.791973 0.56267 0.626119 1.0000\n O O14 1.0 0.676853 0.997111 0.8988990000000001 1.0000\n O O15 1.0 0.20802699999999996 0.43733 0.126119 1.0000\n O O16 1.0 0.104594 0.657592 0.450596 1.0000\n O O17 1.0 0.44294000000000006 0.879345 0.25 1.0000\n O O18 1.0 0.676853 0.997111 0.601101 1.0000\n O O19 1.0 0.104594 0.8424080000000003 0.950596 1.0000\n O O20 1.0 0.449301 0.70241 0.582611 1.0000\n O O21 1.0 0.20802699999999996 0.06267 0.626119 1.0000\n O O22 1.0 0.323147 0.002889 0.101101 1.0000\n O O23 1.0 0.676853 0.502889 0.101101 1.0000\n O O24 1.0 0.20802699999999996 0.06267 0.8738810000000001 1.0000\n O O25 1.0 0.20802699999999996 0.43733 0.373881 1.0000\n O O26 1.0 0.895406 0.157592 0.450596 1.0000\n O O27 1.0 0.791973 0.56267 0.8738810000000001 1.0000\n O O28 1.0 0.55706 0.12065500000000001 0.75 1.0000\n O O29 1.0 0.104594 0.8424080000000003 0.549404 1.0000\n O O30 1.0 0.323147 0.4971110000000001 0.601101 1.0000\n O O31 1.0 0.895406 0.157592 0.049404 1.0000\n O O32 1.0 0.550699 0.20241 0.9173890000000001 1.0000\n O O33 1.0 0.791973 0.9373300000000001 0.126119 1.0000\n O O34 1.0 0.895406 0.342408 0.950596 1.0000\n O O35 1.0 0.895406 0.342408 0.549404 1.0000\n O O36 1.0 0.449301 0.7975900000000001 0.082611 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36Nd\n_chemical_formula_sum \"Tl4 Zn4 P12 O36 Nd1\"\n_cell_length_a 5.225835\n_cell_length_b 12.118744\n_cell_length_c 13.154656\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.078799 0.140852 0.25 1.0000\n Tl Tl2 1.0 0.921201 0.859148 0.75 1.0000\n Tl Tl3 1.0 0.078799 0.3591480000000001 0.75 1.0000\n Tl Tl4 1.0 0.921201 0.640852 0.25 1.0000\n Zn Zn1 1.0 0.0 0.0 0.0 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Zn Zn3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zn Zn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.51021 0.9155480000000003 0.134696 1.0000\n P P2 1.0 0.48979 0.08445200000000001 0.634696 1.0000\n P P3 1.0 0.51021 0.584452 0.865304 1.0000\n P P4 1.0 0.250495 0.75 0.0 1.0000\n P P5 1.0 0.51021 0.9155480000000003 0.365304 1.0000\n P P6 1.0 0.48979 0.415548 0.365304 1.0000\n P P7 1.0 0.250495 0.75 0.49999999999999994 1.0000\n P P8 1.0 0.749505 0.25 0.49999999999999994 1.0000\n P P9 1.0 0.48979 0.415548 0.134696 1.0000\n P P10 1.0 0.51021 0.584452 0.634696 1.0000\n P P11 1.0 0.48979 0.08445200000000001 0.865304 1.0000\n P P12 1.0 0.749505 0.25 0.0 1.0000\n O O1 1.0 0.550699 0.29759 0.417389 1.0000\n O O2 1.0 0.550699 0.29759 0.082611 1.0000\n O O3 1.0 0.791973 0.9373300000000001 0.373881 1.0000\n O O4 1.0 0.449301 0.7975900000000001 0.417389 1.0000\n O O5 1.0 0.323147 0.002889 0.398899 1.0000\n O O6 1.0 0.449301 0.70241 0.9173890000000001 1.0000\n O O7 1.0 0.550699 0.20241 0.582611 1.0000\n O O8 1.0 0.104594 0.657592 0.049404 1.0000\n O O9 1.0 0.323147 0.4971110000000001 0.8988990000000001 1.0000\n O O10 1.0 0.55706 0.379345 0.25 1.0000\n O O11 1.0 0.676853 0.502889 0.398899 1.0000\n O O12 1.0 0.44294000000000006 0.620655 0.75 1.0000\n O O13 1.0 0.791973 0.56267 0.626119 1.0000\n O O14 1.0 0.676853 0.997111 0.8988990000000001 1.0000\n O O15 1.0 0.20802699999999996 0.43733 0.126119 1.0000\n O O16 1.0 0.104594 0.657592 0.450596 1.0000\n O O17 1.0 0.44294000000000006 0.879345 0.25 1.0000\n O O18 1.0 0.676853 0.997111 0.601101 1.0000\n O O19 1.0 0.104594 0.8424080000000003 0.950596 1.0000\n O O20 1.0 0.449301 0.70241 0.582611 1.0000\n O O21 1.0 0.20802699999999996 0.06267 0.626119 1.0000\n O O22 1.0 0.323147 0.002889 0.101101 1.0000\n O O23 1.0 0.676853 0.502889 0.101101 1.0000\n O O24 1.0 0.20802699999999996 0.06267 0.8738810000000001 1.0000\n O O25 1.0 0.20802699999999996 0.43733 0.373881 1.0000\n O O26 1.0 0.895406 0.157592 0.450596 1.0000\n O O27 1.0 0.791973 0.56267 0.8738810000000001 1.0000\n O O28 1.0 0.55706 0.12065500000000001 0.75 1.0000\n O O29 1.0 0.104594 0.8424080000000003 0.549404 1.0000\n O O30 1.0 0.323147 0.4971110000000001 0.601101 1.0000\n O O31 1.0 0.895406 0.157592 0.049404 1.0000\n O O32 1.0 0.550699 0.20241 0.9173890000000001 1.0000\n O O33 1.0 0.791973 0.9373300000000001 0.126119 1.0000\n O O34 1.0 0.895406 0.342408 0.950596 1.0000\n O O35 1.0 0.895406 0.342408 0.549404 1.0000\n O O36 1.0 0.449301 0.7975900000000001 0.082611 1.0000\n Nd Nd1 1.0 0.781649225 0.32079149000000007 0.05787178500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "292f99da-7702-41ec-8fab-60303ca4fe98", "mp_id": "mp-2220314", "action_prompt": "Insert a Ne atom in the line between atoms at indices 3 and 11, and the inserted atom must be 5.28 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe12O12F12\n_chemical_formula_sum \"Mg1 Fe12 O12 F12\"\n_cell_length_a 9.56777255\n_cell_length_b 14.660525789999998\n_cell_length_c 3.10437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.46622766\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.265822 0.011283999999999997 0.0 1.0000\n Fe Fe1 1.0 0.9832460000000001 0.007935 0.0 1.0000\n Fe Fe2 1.0 0.0047000000000000045 0.342591 0.0 1.0000\n Fe Fe3 1.0 0.008300999999999987 0.6618399999999997 0.0 1.0000\n Fe Fe4 1.0 0.20929100000000003 0.1847739999999999 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.24840499999999996 0.4861889999999998 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.267042 0.8423709999999996 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.49338400000000004 0.346611 0.0 1.0000\n Fe Fe8 1.0 0.563231 0.9830449999999996 0.0 1.0000\n Fe Fe9 1.0 0.523252 0.661646 0.0 1.0000\n Fe Fe10 1.0 0.7439220000000001 0.154999 0.49999999999999994 1.0000\n Fe Fe11 1.0 0.721318 0.49726099999999984 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.743793 0.8201769999999997 0.49999999999999994 1.0000\n O O1 1.0 0.08349000000000002 0.281882 0.49999999999999994 1.0000\n O O2 1.0 0.13351 0.9524899999999996 0.49999999999999994 1.0000\n O O3 1.0 0.138067 0.11557299999999995 0.0 1.0000\n O O4 1.0 0.142742 0.4423509999999999 0.0 1.0000\n O O5 1.0 0.36576 0.895983 0.0 1.0000\n O O6 1.0 0.396506 0.397175 0.49999999999999994 1.0000\n O O7 1.0 0.636506 0.9227829999999997 0.49999999999999994 1.0000\n O O8 1.0 0.591178 0.5961729999999998 0.49999999999999994 1.0000\n O O9 1.0 0.646531 0.11048899999999998 0.0 1.0000\n O O10 1.0 0.651813 0.431274 0.0 1.0000\n O O11 1.0 0.6650760000000001 0.7562239999999998 0.0 1.0000\n O O12 1.0 0.893592 0.06204999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.11518200000000002 0.6007159999999997 0.49999999999999994 1.0000\n F F2 1.0 0.163822 0.7725199999999999 0.0 1.0000\n F F3 1.0 0.337898 0.23712499999999997 0.0 1.0000\n F F4 1.0 0.346167 0.5644679999999996 0.0 1.0000\n F F5 1.0 0.366344 0.07258399999999998 0.49999999999999994 1.0000\n F F6 1.0 0.40178 0.7267969999999997 0.49999999999999994 1.0000\n F F7 1.0 0.586201 0.271121 0.49999999999999994 1.0000\n F F8 1.0 0.8412570000000001 0.23926599999999992 0.0 1.0000\n F F9 1.0 0.8786829999999999 0.885274 0.0 1.0000\n F F10 1.0 0.843915 0.5596159999999998 0.0 1.0000\n F F11 1.0 0.892897 0.40364199999999983 0.49999999999999994 1.0000\n F F12 1.0 0.91252 0.729475 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe12O12F12Ne\n_chemical_formula_sum \"Mg1 Fe12 O12 F12 Ne1\"\n_cell_length_a 9.56777255\n_cell_length_b 14.660525789999998\n_cell_length_c 3.10437\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.46622766\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.265822 0.011283999999999997 0.0 1.0000\n Fe Fe1 1.0 0.9832460000000001 0.007935 0.0 1.0000\n Fe Fe2 1.0 0.0047000000000000045 0.342591 0.0 1.0000\n Fe Fe3 1.0 0.008300999999999987 0.6618399999999997 0.0 1.0000\n Fe Fe4 1.0 0.20929100000000003 0.1847739999999999 0.49999999999999994 1.0000\n Fe Fe5 1.0 0.24840499999999996 0.4861889999999998 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.267042 0.8423709999999996 0.49999999999999994 1.0000\n Fe Fe7 1.0 0.49338400000000004 0.346611 0.0 1.0000\n Fe Fe8 1.0 0.563231 0.9830449999999996 0.0 1.0000\n Fe Fe9 1.0 0.523252 0.661646 0.0 1.0000\n Fe Fe10 1.0 0.7439220000000001 0.154999 0.49999999999999994 1.0000\n Fe Fe11 1.0 0.721318 0.49726099999999984 0.49999999999999994 1.0000\n Fe Fe12 1.0 0.743793 0.8201769999999997 0.49999999999999994 1.0000\n O O1 1.0 0.08349000000000002 0.281882 0.49999999999999994 1.0000\n O O2 1.0 0.13351 0.9524899999999996 0.49999999999999994 1.0000\n O O3 1.0 0.138067 0.11557299999999995 0.0 1.0000\n O O4 1.0 0.142742 0.4423509999999999 0.0 1.0000\n O O5 1.0 0.36576 0.895983 0.0 1.0000\n O O6 1.0 0.396506 0.397175 0.49999999999999994 1.0000\n O O7 1.0 0.636506 0.9227829999999997 0.49999999999999994 1.0000\n O O8 1.0 0.591178 0.5961729999999998 0.49999999999999994 1.0000\n O O9 1.0 0.646531 0.11048899999999998 0.0 1.0000\n O O10 1.0 0.651813 0.431274 0.0 1.0000\n O O11 1.0 0.6650760000000001 0.7562239999999998 0.0 1.0000\n O O12 1.0 0.893592 0.06204999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.11518200000000002 0.6007159999999997 0.49999999999999994 1.0000\n F F2 1.0 0.163822 0.7725199999999999 0.0 1.0000\n F F3 1.0 0.337898 0.23712499999999997 0.0 1.0000\n F F4 1.0 0.346167 0.5644679999999996 0.0 1.0000\n F F5 1.0 0.366344 0.07258399999999998 0.49999999999999994 1.0000\n F F6 1.0 0.40178 0.7267969999999997 0.49999999999999994 1.0000\n F F7 1.0 0.586201 0.271121 0.49999999999999994 1.0000\n F F8 1.0 0.8412570000000001 0.23926599999999992 0.0 1.0000\n F F9 1.0 0.8786829999999999 0.885274 0.0 1.0000\n F F10 1.0 0.843915 0.5596159999999998 0.0 1.0000\n F F11 1.0 0.892897 0.40364199999999983 0.49999999999999994 1.0000\n F F12 1.0 0.91252 0.729475 0.49999999999999994 1.0000\n Ne Ne1 1.0 0.5131170359999999 0.5453180679999998 0.354 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4d72773-2e04-4ec9-8c0f-5f4819e5a1b4", "mp_id": "mp-27362", "action_prompt": "Insert a Pt atom in the line between atoms at indices 0 and 9, and the inserted atom must be 0.92 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2S4Cl4\n_chemical_formula_sum \"Nb2 S4 Cl4\"\n_cell_length_a 6.32291907\n_cell_length_b 6.427755\n_cell_length_c 7.03413439\n_cell_angle_alpha 79.78236948\n_cell_angle_beta 68.85944313000002\n_cell_angle_gamma 60.538071820000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.8709264500000001 0.25814709 0.0 1.0000\n Nb Nb2 1.0 0.12907355 0.74185291 0.0 1.0000\n S S1 1.0 0.8476998299999999 5.838672201581424e-17 0.31041269000000005 1.0000\n S S2 1.0 0.15230016999999985 5.838673147515971e-17 0.6895873100000002 1.0000\n S S3 1.0 0.34295101 0.0 0.8637471100000002 1.0000\n S S4 1.0 0.65704899 5.838672201581424e-17 0.13625289000000002 1.0000\n Cl Cl1 1.0 0.014510219999999949 0.4142775000000001 0.22020828000000003 1.0000\n Cl Cl2 1.0 0.57121228 0.4142775000000001 0.77979172 1.0000\n Cl Cl3 1.0 0.9854897799999999 0.5857225 0.77979172 1.0000\n Cl Cl4 1.0 0.42878771999999993 0.5857225 0.22020828000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2S4Cl4Pt\n_chemical_formula_sum \"Nb2 S4 Cl4 Pt1\"\n_cell_length_a 6.32291907\n_cell_length_b 6.427755\n_cell_length_c 7.03413439\n_cell_angle_alpha 79.78236948\n_cell_angle_beta 68.85944313000002\n_cell_angle_gamma 60.538071820000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.8709264500000001 0.25814709 0.0 1.0000\n Nb Nb2 1.0 0.12907355 0.74185291 0.0 1.0000\n S S1 1.0 0.8476998299999999 5.838672201581424e-17 0.31041269000000005 1.0000\n S S2 1.0 0.15230016999999985 5.838673147515971e-17 0.6895873100000002 1.0000\n S S3 1.0 0.34295101 0.0 0.8637471100000002 1.0000\n S S4 1.0 0.65704899 5.838672201581424e-17 0.13625289000000002 1.0000\n Cl Cl1 1.0 0.014510219999999949 0.4142775000000001 0.22020828000000003 1.0000\n Cl Cl2 1.0 0.57121228 0.4142775000000001 0.77979172 1.0000\n Cl Cl3 1.0 0.9854897799999999 0.5857225 0.77979172 1.0000\n Cl Cl4 1.0 0.42878771999999993 0.5857225 0.22020828000000003 1.0000\n Pt Pt1 1.0 0.7152936170399998 0.37345363432 0.07751331456 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17c9be9e-064a-46aa-a8d8-6b6bba4e8697", "mp_id": "mp-1103827", "action_prompt": "Insert a Sm atom in the line between atoms at indices 10 and 0, and the inserted atom must be 1.00 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu2N4F8\n_chemical_formula_sum \"Cu2 N4 F8\"\n_cell_length_a 6.85040463\n_cell_length_b 6.85040463\n_cell_length_c 5.730675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.56855975000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999997 0.4999999999999998 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.8488049999999999 0.151195 0.49999999999999994 1.0000\n N N2 1.0 0.348805 0.651195 0.0 1.0000\n N N3 1.0 0.15119499999999989 0.8488049999999999 0.49999999999999994 1.0000\n N N4 1.0 0.651195 0.3488049999999999 0.0 1.0000\n F F1 1.0 0.6449719999999999 0.35502799999999995 0.49999999999999994 1.0000\n F F2 1.0 0.144972 0.855028 0.0 1.0000\n F F3 1.0 0.3550279999999998 0.6449719999999999 0.49999999999999994 1.0000\n F F4 1.0 0.855028 0.144972 0.0 1.0000\n F F5 1.0 0.27608699999999997 0.27608699999999997 0.724132 1.0000\n F F6 1.0 0.7239129999999999 0.7239129999999999 0.275868 1.0000\n F F7 1.0 0.22391299999999995 0.22391299999999997 0.224132 1.0000\n F F8 1.0 0.7760869999999997 0.7760869999999999 0.7758680000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu2N4F8Sm\n_chemical_formula_sum \"Cu2 N4 F8 Sm1\"\n_cell_length_a 6.85040463\n_cell_length_b 6.85040463\n_cell_length_c 5.730675\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 130.56855975000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.4999999999999997 0.4999999999999998 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.8488049999999999 0.151195 0.49999999999999994 1.0000\n N N2 1.0 0.348805 0.651195 0.0 1.0000\n N N3 1.0 0.15119499999999989 0.8488049999999999 0.49999999999999994 1.0000\n N N4 1.0 0.651195 0.3488049999999999 0.0 1.0000\n F F1 1.0 0.6449719999999999 0.35502799999999995 0.49999999999999994 1.0000\n F F2 1.0 0.144972 0.855028 0.0 1.0000\n F F3 1.0 0.3550279999999998 0.6449719999999999 0.49999999999999994 1.0000\n F F4 1.0 0.855028 0.144972 0.0 1.0000\n F F5 1.0 0.27608699999999997 0.27608699999999997 0.724132 1.0000\n F F6 1.0 0.7239129999999999 0.7239129999999999 0.275868 1.0000\n F F7 1.0 0.22391299999999995 0.22391299999999997 0.224132 1.0000\n F F8 1.0 0.7760869999999997 0.7760869999999999 0.7758680000000001 1.0000\n Sm Sm1 1.0 0.3996869759999998 0.39968697599999986 0.600411136 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "30fce261-e10a-41ea-835a-be76bb86de32", "mp_id": "mp-1189829", "action_prompt": "Insert a Ds atom in the line between atoms at indices 9 and 3, and the inserted atom must be 0.94 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ge8Ir4\n_chemical_formula_sum \"U4 Ge8 Ir4\"\n_cell_length_a 4.341078\n_cell_length_b 8.796164\n_cell_length_c 9.39900152\n_cell_angle_alpha 117.90006183999999\n_cell_angle_beta 103.35200369999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.737833 0.0 1.0000\n U U2 1.0 0.0 0.262167 0.0 1.0000\n U U3 1.0 0.795357 0.29535699999999987 0.5907129999999999 1.0000\n U U4 1.0 0.2046429999999999 0.7046429999999999 0.40928699999999985 1.0000\n Ge Ge1 1.0 0.42476 0.92476 0.84952 1.0000\n Ge Ge2 1.0 0.57524 0.07523999999999999 0.15048 1.0000\n Ge Ge3 1.0 0.424557 0.424557 0.849113 1.0000\n Ge Ge4 1.0 0.575443 0.575443 0.150887 1.0000\n Ge Ge5 1.0 0.199163 0.352399 0.398326 1.0000\n Ge Ge6 1.0 0.8008370000000004 0.6476009999999999 0.601674 1.0000\n Ge Ge7 1.0 0.199163 0.045927 0.398326 1.0000\n Ge Ge8 1.0 0.8008370000000004 0.954073 0.601674 1.0000\n Ir Ir1 1.0 0.35361899999999985 0.603729 0.7072389999999996 1.0000\n Ir Ir2 1.0 0.646381 0.396271 0.292761 1.0000\n Ir Ir3 1.0 0.35361899999999985 0.10350999999999985 0.7072389999999996 1.0000\n Ir Ir4 1.0 0.646381 0.89649 0.292761 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ge8Ir4Ds\n_chemical_formula_sum \"U4 Ge8 Ir4 Ds1\"\n_cell_length_a 4.341078\n_cell_length_b 8.796164\n_cell_length_c 9.39900152\n_cell_angle_alpha 117.90006183999999\n_cell_angle_beta 103.35200369999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.737833 0.0 1.0000\n U U2 1.0 0.0 0.262167 0.0 1.0000\n U U3 1.0 0.795357 0.29535699999999987 0.5907129999999999 1.0000\n U U4 1.0 0.2046429999999999 0.7046429999999999 0.40928699999999985 1.0000\n Ge Ge1 1.0 0.42476 0.92476 0.84952 1.0000\n Ge Ge2 1.0 0.57524 0.07523999999999999 0.15048 1.0000\n Ge Ge3 1.0 0.424557 0.424557 0.849113 1.0000\n Ge Ge4 1.0 0.575443 0.575443 0.150887 1.0000\n Ge Ge5 1.0 0.199163 0.352399 0.398326 1.0000\n Ge Ge6 1.0 0.8008370000000004 0.6476009999999999 0.601674 1.0000\n Ge Ge7 1.0 0.199163 0.045927 0.398326 1.0000\n Ge Ge8 1.0 0.8008370000000004 0.954073 0.601674 1.0000\n Ir Ir1 1.0 0.35361899999999985 0.603729 0.7072389999999996 1.0000\n Ir Ir2 1.0 0.646381 0.396271 0.292761 1.0000\n Ir Ir3 1.0 0.35361899999999985 0.10350999999999985 0.7072389999999996 1.0000\n Ir Ir4 1.0 0.646381 0.89649 0.292761 1.0000\n Ds Ds1 1.0 0.6130358900000001 0.6655692299999998 0.541072095 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b4841ca9-5745-481d-9bcb-a16e4ad61935", "mp_id": "mp-1200008", "action_prompt": "Insert a N atom in the line between atoms at indices 52 and 53, and the inserted atom must be 1.09 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu4P8H16C4O28\n_chemical_formula_sum \"Pu4 P8 H16 C4 O28\"\n_cell_length_a 8.84722716\n_cell_length_b 8.86947314\n_cell_length_c 9.753096969999998\n_cell_angle_alpha 71.10712759\n_cell_angle_beta 71.73905019\n_cell_angle_gamma 81.69825214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.687049 0.947173 0.21998500000000004 1.0000\n Pu Pu2 1.0 0.312951 0.052826999999999937 0.7800150000000001 1.0000\n Pu Pu3 1.0 0.17279100000000003 0.42426099999999983 0.221844 1.0000\n Pu Pu4 1.0 0.8272089999999999 0.5757389999999999 0.7781560000000002 1.0000\n P P1 1.0 0.519542 0.270915 0.383953 1.0000\n P P2 1.0 0.480458 0.7290849999999997 0.616047 1.0000\n P P3 1.0 0.27510799999999996 0.022297999999999984 0.18465700000000004 1.0000\n P P4 1.0 0.7248919999999999 0.9777019999999996 0.8153430000000002 1.0000\n P P5 1.0 0.980968 0.23044499999999998 0.62939 1.0000\n P P6 1.0 0.019031999999999983 0.769555 0.37061 1.0000\n P P7 1.0 0.22870700000000002 0.46191 0.829899 1.0000\n P P8 1.0 0.7712930000000001 0.53809 0.170101 1.0000\n H H1 1.0 0.7181729999999998 0.21934699999999996 0.621293 1.0000\n H H2 1.0 0.28182700000000005 0.7806530000000002 0.378707 1.0000\n H H3 1.0 0.845527 0.072777 0.548857 1.0000\n H H4 1.0 0.15447299999999994 0.927223 0.451143 1.0000\n H H5 1.0 0.6969 0.415129 0.432662 1.0000\n H H6 1.0 0.3030999999999999 0.584871 0.567338 1.0000\n H H7 1.0 0.5403340000000001 0.5384699999999999 0.372481 1.0000\n H H8 1.0 0.459666 0.46153 0.627519 1.0000\n H H9 1.0 0.9311469999999998 0.19232200000000002 0.956178 1.0000\n H H10 1.0 0.068853 0.8076779999999999 0.043822 1.0000\n H H11 1.0 0.368548 0.7450959999999999 0.08111 1.0000\n H H12 1.0 0.631452 0.25490399999999996 0.91889 1.0000\n H H13 1.0 0.501935 0.602928 0.081408 1.0000\n H H14 1.0 0.49806500000000004 0.397072 0.9185920000000001 1.0000\n H H15 1.0 0.9626480000000001 0.18769099999999997 0.10926800000000005 1.0000\n H H16 1.0 0.03735199999999997 0.812309 0.890732 1.0000\n C C1 1.0 0.8133649999999999 0.127968 0.640727 1.0000\n C C2 1.0 0.18663499999999994 0.872032 0.3592730000000001 1.0000\n C C3 1.0 0.629813 0.443809 0.349039 1.0000\n C C4 1.0 0.370187 0.5561909999999999 0.650961 1.0000\n O O1 1.0 0.07810500000000001 0.6637049999999998 0.264765 1.0000\n O O2 1.0 0.921895 0.336295 0.735235 1.0000\n O O3 1.0 0.3865449999999999 0.32482 0.30586300000000016 1.0000\n O O4 1.0 0.6134549999999999 0.6751800000000001 0.694137 1.0000\n O O5 1.0 0.44827 0.02888799999999998 0.18654800000000005 1.0000\n O O6 1.0 0.5517299999999998 0.9711119999999996 0.8134520000000003 1.0000\n O O7 1.0 0.936391 0.45366599999999996 0.171096 1.0000\n O O8 1.0 0.063609 0.5463340000000001 0.828904 1.0000\n O O9 1.0 0.730072 0.02691599999999998 0.950055 1.0000\n O O10 1.0 0.2699279999999999 0.973084 0.04994500000000001 1.0000\n O O11 1.0 0.03901799999999997 0.32920499999999997 0.46150300000000005 1.0000\n O O12 1.0 0.960982 0.670795 0.538497 1.0000\n O O13 1.0 0.890893 0.8941339999999998 0.322682 1.0000\n O O14 1.0 0.10910699999999997 0.10586599999999997 0.677318 1.0000\n O O15 1.0 0.17917300000000005 0.181204 0.194174 1.0000\n O O16 1.0 0.820827 0.818796 0.805826 1.0000\n O O17 1.0 0.767533 0.714027 0.167252 1.0000\n O O18 1.0 0.23246700000000003 0.285973 0.832748 1.0000\n O O19 1.0 0.893808 0.15116499999999994 0.06632 1.0000\n O O20 1.0 0.10619200000000002 0.848835 0.93368 1.0000\n O O21 1.0 0.283204 0.475248 0.961438 1.0000\n O O22 1.0 0.716796 0.524752 0.038562 1.0000\n O O23 1.0 0.549211 0.787009 0.44158800000000004 1.0000\n O O24 1.0 0.45078899999999994 0.212991 0.558412 1.0000\n O O25 1.0 0.39110899999999993 0.632146 0.13066500000000003 1.0000\n O O26 1.0 0.608891 0.36785399999999996 0.869335 1.0000\n O O27 1.0 0.636073 0.14387699999999995 0.32666300000000004 1.0000\n O O28 1.0 0.3639270000000002 0.856123 0.673337 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu4P8H16C4O28N\n_chemical_formula_sum \"Pu4 P8 H16 C4 O28 N1\"\n_cell_length_a 8.84722716\n_cell_length_b 8.86947314\n_cell_length_c 9.753096969999998\n_cell_angle_alpha 71.10712759\n_cell_angle_beta 71.73905019\n_cell_angle_gamma 81.69825214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.687049 0.947173 0.21998500000000004 1.0000\n Pu Pu2 1.0 0.312951 0.052826999999999937 0.7800150000000001 1.0000\n Pu Pu3 1.0 0.17279100000000003 0.42426099999999983 0.221844 1.0000\n Pu Pu4 1.0 0.8272089999999999 0.5757389999999999 0.7781560000000002 1.0000\n P P1 1.0 0.519542 0.270915 0.383953 1.0000\n P P2 1.0 0.480458 0.7290849999999997 0.616047 1.0000\n P P3 1.0 0.27510799999999996 0.022297999999999984 0.18465700000000004 1.0000\n P P4 1.0 0.7248919999999999 0.9777019999999996 0.8153430000000002 1.0000\n P P5 1.0 0.980968 0.23044499999999998 0.62939 1.0000\n P P6 1.0 0.019031999999999983 0.769555 0.37061 1.0000\n P P7 1.0 0.22870700000000002 0.46191 0.829899 1.0000\n P P8 1.0 0.7712930000000001 0.53809 0.170101 1.0000\n H H1 1.0 0.7181729999999998 0.21934699999999996 0.621293 1.0000\n H H2 1.0 0.28182700000000005 0.7806530000000002 0.378707 1.0000\n H H3 1.0 0.845527 0.072777 0.548857 1.0000\n H H4 1.0 0.15447299999999994 0.927223 0.451143 1.0000\n H H5 1.0 0.6969 0.415129 0.432662 1.0000\n H H6 1.0 0.3030999999999999 0.584871 0.567338 1.0000\n H H7 1.0 0.5403340000000001 0.5384699999999999 0.372481 1.0000\n H H8 1.0 0.459666 0.46153 0.627519 1.0000\n H H9 1.0 0.9311469999999998 0.19232200000000002 0.956178 1.0000\n H H10 1.0 0.068853 0.8076779999999999 0.043822 1.0000\n H H11 1.0 0.368548 0.7450959999999999 0.08111 1.0000\n H H12 1.0 0.631452 0.25490399999999996 0.91889 1.0000\n H H13 1.0 0.501935 0.602928 0.081408 1.0000\n H H14 1.0 0.49806500000000004 0.397072 0.9185920000000001 1.0000\n H H15 1.0 0.9626480000000001 0.18769099999999997 0.10926800000000005 1.0000\n H H16 1.0 0.03735199999999997 0.812309 0.890732 1.0000\n C C1 1.0 0.8133649999999999 0.127968 0.640727 1.0000\n C C2 1.0 0.18663499999999994 0.872032 0.3592730000000001 1.0000\n C C3 1.0 0.629813 0.443809 0.349039 1.0000\n C C4 1.0 0.370187 0.5561909999999999 0.650961 1.0000\n O O1 1.0 0.07810500000000001 0.6637049999999998 0.264765 1.0000\n O O2 1.0 0.921895 0.336295 0.735235 1.0000\n O O3 1.0 0.3865449999999999 0.32482 0.30586300000000016 1.0000\n O O4 1.0 0.6134549999999999 0.6751800000000001 0.694137 1.0000\n O O5 1.0 0.44827 0.02888799999999998 0.18654800000000005 1.0000\n O O6 1.0 0.5517299999999998 0.9711119999999996 0.8134520000000003 1.0000\n O O7 1.0 0.936391 0.45366599999999996 0.171096 1.0000\n O O8 1.0 0.063609 0.5463340000000001 0.828904 1.0000\n O O9 1.0 0.730072 0.02691599999999998 0.950055 1.0000\n O O10 1.0 0.2699279999999999 0.973084 0.04994500000000001 1.0000\n O O11 1.0 0.03901799999999997 0.32920499999999997 0.46150300000000005 1.0000\n O O12 1.0 0.960982 0.670795 0.538497 1.0000\n O O13 1.0 0.890893 0.8941339999999998 0.322682 1.0000\n O O14 1.0 0.10910699999999997 0.10586599999999997 0.677318 1.0000\n O O15 1.0 0.17917300000000005 0.181204 0.194174 1.0000\n O O16 1.0 0.820827 0.818796 0.805826 1.0000\n O O17 1.0 0.767533 0.714027 0.167252 1.0000\n O O18 1.0 0.23246700000000003 0.285973 0.832748 1.0000\n O O19 1.0 0.893808 0.15116499999999994 0.06632 1.0000\n O O20 1.0 0.10619200000000002 0.848835 0.93368 1.0000\n O O21 1.0 0.283204 0.475248 0.961438 1.0000\n O O22 1.0 0.716796 0.524752 0.038562 1.0000\n O O23 1.0 0.549211 0.787009 0.44158800000000004 1.0000\n O O24 1.0 0.45078899999999994 0.212991 0.558412 1.0000\n O O25 1.0 0.39110899999999993 0.632146 0.13066500000000003 1.0000\n O O26 1.0 0.608891 0.36785399999999996 0.869335 1.0000\n O O27 1.0 0.636073 0.14387699999999995 0.32666300000000004 1.0000\n O O28 1.0 0.3639270000000002 0.856123 0.673337 1.0000\n N N1 1.0 0.338703776 0.4815845119999999 0.843309872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b08be6b-dc6a-4e6d-b0c0-9349972ec11c", "mp_id": "mp-753734", "action_prompt": "Insert a K atom in the line between atoms at indices 9 and 13, and the inserted atom must be 0.51 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Cr2O12\n_chemical_formula_sum \"Mn4 Cr2 O12\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Cr2O12K\n_chemical_formula_sum \"Mn4 Cr2 O12 K1\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n K K1 1.0 0.36083893599999983 0.973167064 0.14771022999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e497867-a653-47ff-9136-37dc477ad50c", "mp_id": "mp-1026581", "action_prompt": "Insert a F atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.15 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSrMg14\n_chemical_formula_sum \"Ba1 Sr1 Mg14\"\n_cell_length_a 6.76431275\n_cell_length_b 6.70564346\n_cell_length_c 10.82343123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.71350604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.16758064 0.83378982 0.125 1.0000\n Sr Sr1 1.0 0.17532931000000004 0.33766416000000005 0.125 1.0000\n Mg Mg1 1.0 0.1625644 0.3312817 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16246303000000004 0.8312310200000002 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66600207 0.33304612 0.125 1.0000\n Mg Mg4 1.0 0.66985032 0.33437771 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66600207 0.83295495 0.125 1.0000\n Mg Mg6 1.0 0.66985032 0.8354716100000001 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.34350292 0.17373874 0.39703812 1.0000\n Mg Mg8 1.0 0.34350292 0.17373874 0.85296188 1.0000\n Mg Mg9 1.0 0.34350292 0.66976518 0.39703812 1.0000\n Mg Mg10 1.0 0.34350292 0.66976518 0.85296188 1.0000\n Mg Mg11 1.0 0.82361186 0.16180643000000003 0.38144951 1.0000\n Mg Mg12 1.0 0.82361186 0.16180643000000003 0.86855049 1.0000\n Mg Mg13 1.0 0.8195612300000001 0.6597811100000001 0.38598295 1.0000\n Mg Mg14 1.0 0.8195612300000001 0.6597811100000001 0.86401705 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSrMg14F\n_chemical_formula_sum \"Ba1 Sr1 Mg14 F1\"\n_cell_length_a 6.76431275\n_cell_length_b 6.70564346\n_cell_length_c 10.82343123\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.71350604000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.16758064 0.83378982 0.125 1.0000\n Sr Sr1 1.0 0.17532931000000004 0.33766416000000005 0.125 1.0000\n Mg Mg1 1.0 0.1625644 0.3312817 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16246303000000004 0.8312310200000002 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66600207 0.33304612 0.125 1.0000\n Mg Mg4 1.0 0.66985032 0.33437771 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66600207 0.83295495 0.125 1.0000\n Mg Mg6 1.0 0.66985032 0.8354716100000001 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.34350292 0.17373874 0.39703812 1.0000\n Mg Mg8 1.0 0.34350292 0.17373874 0.85296188 1.0000\n Mg Mg9 1.0 0.34350292 0.66976518 0.39703812 1.0000\n Mg Mg10 1.0 0.34350292 0.66976518 0.85296188 1.0000\n Mg Mg11 1.0 0.82361186 0.16180643000000003 0.38144951 1.0000\n Mg Mg12 1.0 0.82361186 0.16180643000000003 0.86855049 1.0000\n Mg Mg13 1.0 0.8195612300000001 0.6597811100000001 0.38598295 1.0000\n Mg Mg14 1.0 0.8195612300000001 0.6597811100000001 0.86401705 1.0000\n F F1 1.0 0.4779334232000001 0.52753673 0.5290615836 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46e947eb-326a-4bae-99ae-10c8c30cf485", "mp_id": "mp-1233053", "action_prompt": "Insert a Ta atom in the line between atoms at indices 7 and 1, and the inserted atom must be 2.52 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV8O8F8\n_chemical_formula_sum \"Mg1 V8 O8 F8\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV8O8F8Ta\n_chemical_formula_sum \"Mg1 V8 O8 F8 Ta1\"\n_cell_length_a 4.92631587\n_cell_length_b 10.52289636\n_cell_length_c 5.74835096\n_cell_angle_alpha 85.04993622000002\n_cell_angle_beta 95.09364485\n_cell_angle_gamma 90.56101114\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n V V1 1.0 0.48376944999999993 0.27131446 0.72501829 1.0000\n V V2 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n V V3 1.0 0.51623055 0.7286855399999999 0.27498171 1.0000\n V V4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n V V5 1.0 0.9693007099999998 0.23893088 0.24971247000000002 1.0000\n V V6 1.0 0.03069929000000003 0.7610691199999999 0.75028753 1.0000\n V V7 1.0 1.4085361326835156e-18 0.4999999999999999 0.49999999999999994 1.0000\n V V8 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76560922 0.07645181 0.23809744 1.0000\n O O2 1.0 0.71980231 0.81900314 0.51824793 1.0000\n O O3 1.0 0.71235066 0.56552676 0.2755887 1.0000\n O O4 1.0 0.6973376599999999 0.33117159 0.00410032 1.0000\n O O5 1.0 0.28764934 0.4344732399999999 0.7244113000000001 1.0000\n O O6 1.0 0.30266234 0.66882841 0.99589968 1.0000\n O O7 1.0 0.28019769 0.18099685999999995 0.48175207 1.0000\n O O8 1.0 0.23439078 0.92354819 0.76190256 1.0000\n F F1 1.0 0.8139706 0.58179475 0.76730917 1.0000\n F F2 1.0 0.7877129999999999 0.32736033999999997 0.51242547 1.0000\n F F3 1.0 0.75830015 0.83607746 0.01642892 1.0000\n F F4 1.0 0.71532416 0.09402899 0.7616707300000001 1.0000\n F F5 1.0 0.28467584 0.90597101 0.23832927 1.0000\n F F6 1.0 0.212287 0.67263966 0.48757453 1.0000\n F F7 1.0 0.24169985 0.16392254 0.98357108 1.0000\n F F8 1.0 0.1860294 0.4182052499999999 0.23269083 1.0000\n Ta Ta1 1.0 0.34928154289999996 0.33488904012 0.66246320538 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba4570fd-3752-42d8-bb3f-89a0a9bb0bee", "mp_id": "mp-3887", "action_prompt": "Insert a Nh atom in the line between atoms at indices 43 and 7, and the inserted atom must be 2.60 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Ga8N16\n_chemical_formula_sum \"Li24 Ga8 N16\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Ga8N16Nh\n_chemical_formula_sum \"Li24 Ga8 N16 Nh1\"\n_cell_length_a 8.28699076\n_cell_length_b 8.28700506\n_cell_length_c 8.2869912\n_cell_angle_alpha 109.47035236\n_cell_angle_beta 109.47043864999999\n_cell_angle_gamma 109.47038533000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.73907813 0.7629788099999997 0.23101334 1.0000\n Li Li2 1.0 0.03197205999999988 0.5080718499999997 0.2689802 1.0000\n Li Li3 1.0 0.7609199900000002 0.9919484499999996 0.02390147 1.0000\n Li Li4 1.0 0.26898077000000004 0.03197148000000001 0.50806899 1.0000\n Li Li5 1.0 0.76298046 0.23101544000000002 0.7390774400000002 1.0000\n Li Li6 1.0 0.7370142500000001 0.4760923499999999 0.46803898000000005 1.0000\n Li Li7 1.0 0.4760910399999999 0.46803726999999967 0.73701342 1.0000\n Li Li8 1.0 0.50806996 0.26897894 0.03197211 1.0000\n Li Li9 1.0 0.023902470000000002 0.76092003 0.99194823 1.0000\n Li Li10 1.0 0.99194814 0.023900669999999992 0.76091983 1.0000\n Li Li11 1.0 0.23101465000000004 0.7390772099999998 0.7629803500000001 1.0000\n Li Li12 1.0 0.46803751 0.73701181 0.47609232 1.0000\n Li Li13 1.0 0.26092288 0.23702089 0.76898552 1.0000\n Li Li14 1.0 0.9680295 0.4919303199999998 0.7310198000000002 1.0000\n Li Li15 1.0 0.2390821200000002 0.008053120000000183 0.9760995100000003 1.0000\n Li Li16 1.0 0.73101974 0.9680255500000001 0.4919288800000002 1.0000\n Li Li17 1.0 0.2370190699999999 0.7689831199999997 0.2609218 1.0000\n Li Li18 1.0 0.2629872999999998 0.5239086799999997 0.53196305 1.0000\n Li Li19 1.0 0.52390776 0.5319638299999997 0.26298766 1.0000\n Li Li20 1.0 0.5319625200000001 0.26298704999999983 0.52390702 1.0000\n Li Li21 1.0 0.97609881 0.23908112999999992 0.0080534 1.0000\n Li Li22 1.0 0.008052249999999891 0.9760978499999997 0.23908058 1.0000\n Li Li23 1.0 0.76898484 0.26092395 0.23702071 1.0000\n Li Li24 1.0 0.49193091000000005 0.73102141 0.96803007 1.0000\n Ga Ga1 1.0 0.50000114 2.3999999999982952e-06 0.23602613 1.0000\n Ga Ga2 1.0 2.7999999999457555e-06 0.23602643999999992 0.50000214 1.0000\n Ga Ga3 1.0 0.26397897 0.26397869 0.26397927 1.0000\n Ga Ga4 1.0 0.23602688999999996 0.5000017799999997 2.87e-06 1.0000\n Ga Ga5 1.0 0.4999977700000001 0.9999968099999998 0.7639737400000001 1.0000\n Ga Ga6 1.0 0.9999980799999999 0.76397447 0.49999917 1.0000\n Ga Ga7 1.0 0.73602142 0.7360206999999996 0.73602071 1.0000\n Ga Ga8 1.0 0.76397379 0.49999810999999983 0.99999661 1.0000\n N N1 1.0 0.7723327299999998 0.5223321499999997 0.24999965 1.0000\n N N2 1.0 1.099999999768641e-07 0.9999995999999998 0.49999947 1.0000\n N N3 1.0 0.50000045 0.5000006 0.50000031 1.0000\n N N4 1.0 0.9999974599999999 0.49999859 0.99999873 1.0000\n N N5 1.0 0.4776658799999998 0.7499990199999993 0.22766586 1.0000\n N N6 1.0 0.22766640000000005 0.4776659999999999 0.7499991000000003 1.0000\n N N7 1.0 0.25000294999999995 0.27233433999999984 0.02233105 1.0000\n N N8 1.0 0.27233081 0.022330839999999998 0.2499985 1.0000\n N N9 1.0 0.97766476 0.74999768 0.7276661500000002 1.0000\n N N10 1.0 0.25000208999999984 0.7723359899999996 0.52233502 1.0000\n N N11 1.0 0.7276669999999998 0.9776690399999997 0.74999921 1.0000\n N N12 1.0 0.74999912 0.72766691 0.97766877 1.0000\n N N13 1.0 0.7499957400000002 0.22766611999999994 0.47766625000000007 1.0000\n N N14 1.0 0.52233238 0.2500014 0.77233469 1.0000\n N N15 1.0 0.02233286000000001 0.25000175 0.2723321 1.0000\n N N16 1.0 0.49999927 0.9999983799999999 0.9999977800000002 1.0000\n Nh Nh1 1.0 0.6556467476 0.5487786016999999 0.6088470725999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cde4e9d9-dfb3-4386-be3c-c4ece4c2a50f", "mp_id": "mp-652961", "action_prompt": "Insert a B atom in the line between atoms at indices 27 and 1, and the inserted atom must be 3.47 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural La6Ga2Ge10O32\n_chemical_formula_sum \"La6 Ga2 Ge10 O32\"\n_cell_length_a 4.888958\n_cell_length_b 8.21302788\n_cell_length_c 15.866032\n_cell_angle_alpha 90.74481896\n_cell_angle_beta 94.27823965\n_cell_angle_gamma 89.96125415\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.022274 0.134707 0.249482 1.0000\n La La2 1.0 0.026918999999999946 0.735811 0.45493999999999984 1.0000\n La La3 1.0 0.9730809999999999 0.264189 0.5450599999999997 1.0000\n La La4 1.0 0.02133 0.737675 0.035403 1.0000\n La La5 1.0 0.9777259999999999 0.8652929999999999 0.7505179999999997 1.0000\n La La6 1.0 0.97867 0.262325 0.964597 1.0000\n Ga Ga1 1.0 0.506364 0.193325 0.743405 1.0000\n Ga Ga2 1.0 0.493636 0.806675 0.256595 1.0000\n Ge Ge1 1.0 0.520165 0.9444080000000001 0.9114959999999996 1.0000\n Ge Ge2 1.0 0.009743000000000014 0.567382 0.243872 1.0000\n Ge Ge3 1.0 0.484224 0.9441350000000003 0.585649 1.0000\n Ge Ge4 1.0 0.478615 0.437867 0.12608 1.0000\n Ge Ge5 1.0 0.552997 0.433273 0.361343 1.0000\n Ge Ge6 1.0 0.990257 0.432618 0.756128 1.0000\n Ge Ge7 1.0 0.515776 0.055865 0.414351 1.0000\n Ge Ge8 1.0 0.447003 0.566727 0.638657 1.0000\n Ge Ge9 1.0 0.479835 0.05559200000000002 0.088504 1.0000\n Ge Ge10 1.0 0.521385 0.562133 0.87392 1.0000\n O O1 1.0 0.129013 0.918806 0.594668 1.0000\n O O2 1.0 0.20716500000000002 0.7207640000000003 0.186481 1.0000\n O O3 1.0 0.6899399999999999 0.065642 0.663677 1.0000\n O O4 1.0 0.1891219999999999 0.28271300000000016 0.6925009999999997 1.0000\n O O5 1.0 0.810878 0.717287 0.3074989999999999 1.0000\n O O6 1.0 0.238356 0.52331 0.546412 1.0000\n O O7 1.0 0.11874900000000001 0.062831 0.09475 1.0000\n O O8 1.0 0.74846 0.521845 0.961941 1.0000\n O O9 1.0 0.744902 0.5842390000000001 0.147172 1.0000\n O O10 1.0 0.7928349999999998 0.279236 0.8135189999999997 1.0000\n O O11 1.0 0.761644 0.47669 0.453588 1.0000\n O O12 1.0 0.667974 0.251567 0.109719 1.0000\n O O13 1.0 0.870987 0.08119400000000004 0.405332 1.0000\n O O14 1.0 0.551082 0.854427 0.4816349999999998 1.0000\n O O15 1.0 0.713908 0.417957 0.6582189999999997 1.0000\n O O16 1.0 0.31006000000000006 0.9343579999999999 0.336323 1.0000\n O O17 1.0 0.546489 0.864627 0.033266 1.0000\n O O18 1.0 0.795776 0.39342 0.28259999999999996 1.0000\n O O19 1.0 0.44891799999999993 0.145573 0.518365 1.0000\n O O20 1.0 0.4535109999999999 0.135373 0.9667339999999996 1.0000\n O O21 1.0 0.3320259999999999 0.748433 0.8902809999999997 1.0000\n O O22 1.0 0.604361 0.992355 0.196681 1.0000\n O O23 1.0 0.20422399999999985 0.6065800000000003 0.7173999999999997 1.0000\n O O24 1.0 0.255098 0.41576100000000016 0.852828 1.0000\n O O25 1.0 0.7625019999999999 0.607533 0.7965959999999996 1.0000\n O O26 1.0 0.39563899999999996 0.007644999999999991 0.8033189999999997 1.0000\n O O27 1.0 0.371312 0.24486600000000003 0.360746 1.0000\n O O28 1.0 0.28609199999999996 0.582043 0.34178099999999983 1.0000\n O O29 1.0 0.8812510000000001 0.937169 0.9052499999999997 1.0000\n O O30 1.0 0.23749800000000001 0.3924670000000002 0.20340399999999992 1.0000\n O O31 1.0 0.25154 0.47815500000000016 0.038059 1.0000\n O O32 1.0 0.628688 0.755134 0.639254 1.0000\n", "output": "data_image0\n_chemical_formula_structural La6Ga2Ge10O32B\n_chemical_formula_sum \"La6 Ga2 Ge10 O32 B1\"\n_cell_length_a 4.888958\n_cell_length_b 8.21302788\n_cell_length_c 15.866032\n_cell_angle_alpha 90.74481896\n_cell_angle_beta 94.27823965\n_cell_angle_gamma 89.96125415\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.022274 0.134707 0.249482 1.0000\n La La2 1.0 0.026918999999999946 0.735811 0.45493999999999984 1.0000\n La La3 1.0 0.9730809999999999 0.264189 0.5450599999999997 1.0000\n La La4 1.0 0.02133 0.737675 0.035403 1.0000\n La La5 1.0 0.9777259999999999 0.8652929999999999 0.7505179999999997 1.0000\n La La6 1.0 0.97867 0.262325 0.964597 1.0000\n Ga Ga1 1.0 0.506364 0.193325 0.743405 1.0000\n Ga Ga2 1.0 0.493636 0.806675 0.256595 1.0000\n Ge Ge1 1.0 0.520165 0.9444080000000001 0.9114959999999996 1.0000\n Ge Ge2 1.0 0.009743000000000014 0.567382 0.243872 1.0000\n Ge Ge3 1.0 0.484224 0.9441350000000003 0.585649 1.0000\n Ge Ge4 1.0 0.478615 0.437867 0.12608 1.0000\n Ge Ge5 1.0 0.552997 0.433273 0.361343 1.0000\n Ge Ge6 1.0 0.990257 0.432618 0.756128 1.0000\n Ge Ge7 1.0 0.515776 0.055865 0.414351 1.0000\n Ge Ge8 1.0 0.447003 0.566727 0.638657 1.0000\n Ge Ge9 1.0 0.479835 0.05559200000000002 0.088504 1.0000\n Ge Ge10 1.0 0.521385 0.562133 0.87392 1.0000\n O O1 1.0 0.129013 0.918806 0.594668 1.0000\n O O2 1.0 0.20716500000000002 0.7207640000000003 0.186481 1.0000\n O O3 1.0 0.6899399999999999 0.065642 0.663677 1.0000\n O O4 1.0 0.1891219999999999 0.28271300000000016 0.6925009999999997 1.0000\n O O5 1.0 0.810878 0.717287 0.3074989999999999 1.0000\n O O6 1.0 0.238356 0.52331 0.546412 1.0000\n O O7 1.0 0.11874900000000001 0.062831 0.09475 1.0000\n O O8 1.0 0.74846 0.521845 0.961941 1.0000\n O O9 1.0 0.744902 0.5842390000000001 0.147172 1.0000\n O O10 1.0 0.7928349999999998 0.279236 0.8135189999999997 1.0000\n O O11 1.0 0.761644 0.47669 0.453588 1.0000\n O O12 1.0 0.667974 0.251567 0.109719 1.0000\n O O13 1.0 0.870987 0.08119400000000004 0.405332 1.0000\n O O14 1.0 0.551082 0.854427 0.4816349999999998 1.0000\n O O15 1.0 0.713908 0.417957 0.6582189999999997 1.0000\n O O16 1.0 0.31006000000000006 0.9343579999999999 0.336323 1.0000\n O O17 1.0 0.546489 0.864627 0.033266 1.0000\n O O18 1.0 0.795776 0.39342 0.28259999999999996 1.0000\n O O19 1.0 0.44891799999999993 0.145573 0.518365 1.0000\n O O20 1.0 0.4535109999999999 0.135373 0.9667339999999996 1.0000\n O O21 1.0 0.3320259999999999 0.748433 0.8902809999999997 1.0000\n O O22 1.0 0.604361 0.992355 0.196681 1.0000\n O O23 1.0 0.20422399999999985 0.6065800000000003 0.7173999999999997 1.0000\n O O24 1.0 0.255098 0.41576100000000016 0.852828 1.0000\n O O25 1.0 0.7625019999999999 0.607533 0.7965959999999996 1.0000\n O O26 1.0 0.39563899999999996 0.007644999999999991 0.8033189999999997 1.0000\n O O27 1.0 0.371312 0.24486600000000003 0.360746 1.0000\n O O28 1.0 0.28609199999999996 0.582043 0.34178099999999983 1.0000\n O O29 1.0 0.8812510000000001 0.937169 0.9052499999999997 1.0000\n O O30 1.0 0.23749800000000001 0.3924670000000002 0.20340399999999992 1.0000\n O O31 1.0 0.25154 0.47815500000000016 0.038059 1.0000\n O O32 1.0 0.628688 0.755134 0.639254 1.0000\n B B1 1.0 0.44357730399999984 0.48743420000000004 0.6500069759999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d06dd278-e029-433c-9766-9371a76c0b83", "mp_id": "mp-630927", "action_prompt": "Insert a B atom in the line between atoms at indices 4 and 5, and the inserted atom must be 9.95 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4SeBr6\n_chemical_formula_sum \"Pb4 Se1 Br6\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4SeBr6B\n_chemical_formula_sum \"Pb4 Se1 Br6 B1\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n B B1 1.0 0.5023705439999999 0.502370544 0.8094981120000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ff9e349-44aa-4cb9-86bf-f6766530e28a", "mp_id": "mp-625941", "action_prompt": "Insert a Ds atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.72 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural TeH6O6\n_chemical_formula_sum \"Te1 H6 O6\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n", "output": "data_image0\n_chemical_formula_structural TeH6O6Ds\n_chemical_formula_sum \"Te1 H6 O6 Ds1\"\n_cell_length_a 5.91528034\n_cell_length_b 5.790779660000001\n_cell_length_c 5.37207892\n_cell_angle_alpha 63.869127299999995\n_cell_angle_beta 61.509273349999994\n_cell_angle_gamma 54.621599350000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.024105999999999992 0.9758939999999999 0.975894 1.0000\n H H1 1.0 0.14134299999999994 0.37222999999999995 0.858657 1.0000\n H H2 1.0 0.2127890000000001 0.787211 0.420194 1.0000\n H H3 1.0 0.5485059999999999 0.451494 0.232977 1.0000\n H H4 1.0 0.767023 0.23297699999999996 0.451494 1.0000\n H H5 1.0 0.6277700000000004 0.858657 0.3722299999999999 1.0000\n H H6 1.0 0.579806 0.420194 0.7872109999999999 1.0000\n O O1 1.0 0.27309599999999995 0.726904 0.726904 1.0000\n O O2 1.0 0.22626499999999994 0.20844 0.773735 1.0000\n O O3 1.0 0.265976 0.734024 0.238251 1.0000\n O O4 1.0 0.738167 0.261833 0.261833 1.0000\n O O5 1.0 0.7915599999999999 0.773735 0.20844 1.0000\n O O6 1.0 0.7617490000000001 0.23825099999999994 0.734024 1.0000\n Ds Ds1 1.0 0.23854008900000012 0.7614599109999999 0.5511591699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49768fe8-291c-44e9-a01b-6230872e7d2e", "mp_id": "mp-754697", "action_prompt": "Insert a Sm atom in the line between atoms at indices 23 and 25, and the inserted atom must be 2.69 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4P4O16\n_chemical_formula_sum \"Li4 Co4 P4 O16\"\n_cell_length_a 4.54832761\n_cell_length_b 5.168608659999999\n_cell_length_c 14.8595624\n_cell_angle_alpha 94.92115909\n_cell_angle_beta 93.81129762\n_cell_angle_gamma 74.86495942\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.741073 0.281066 0.00474 1.0000\n Li Li2 1.0 0.24100699999999997 0.281088 0.504708 1.0000\n Li Li3 1.0 0.758977 0.718957 0.495299 1.0000\n Li Li4 1.0 0.258941 0.718863 0.995247 1.0000\n Co Co1 1.0 0.6339779999999999 0.23164200000000001 0.69985 1.0000\n Co Co2 1.0 0.3660109999999999 0.768374 0.300145 1.0000\n Co Co3 1.0 0.13395399999999996 0.231418 0.199921 1.0000\n Co Co4 1.0 0.8660339999999999 0.768582 0.800065 1.0000\n P P1 1.0 0.7195679999999999 0.192902 0.370276 1.0000\n P P2 1.0 0.21963700000000003 0.192954 0.870268 1.0000\n P P3 1.0 0.780338 0.807027 0.129729 1.0000\n P P4 1.0 0.280451 0.807129 0.62973 1.0000\n O O1 1.0 0.45926199999999995 0.3834350000000001 0.314986 1.0000\n O O2 1.0 0.959289 0.383673 0.815066 1.0000\n O O3 1.0 0.040664999999999965 0.616341 0.184949 1.0000\n O O4 1.0 0.540746 0.616584 0.685022 1.0000\n O O5 1.0 0.506037 0.918123 0.192486 1.0000\n O O6 1.0 0.006224999999999975 0.9183100000000001 0.692488 1.0000\n O O7 1.0 0.993844 0.081795 0.307528 1.0000\n O O8 1.0 0.49390899999999993 0.081855 0.807501 1.0000\n O O9 1.0 0.682723 0.66138 0.043607 1.0000\n O O10 1.0 0.18295000000000003 0.661227 0.543636 1.0000\n O O11 1.0 0.8170020000000001 0.338774 0.45639 1.0000\n O O12 1.0 0.31732 0.338554 0.956389 1.0000\n O O13 1.0 0.599604 0.953159 0.39644 1.0000\n O O14 1.0 0.09965299999999998 0.9531440000000001 0.896357 1.0000\n O O15 1.0 0.9003079999999999 0.046843 0.103639 1.0000\n O O16 1.0 0.400493 0.046800000000000036 0.60354 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4P4O16Sm\n_chemical_formula_sum \"Li4 Co4 P4 O16 Sm1\"\n_cell_length_a 4.54832761\n_cell_length_b 5.168608659999999\n_cell_length_c 14.8595624\n_cell_angle_alpha 94.92115909\n_cell_angle_beta 93.81129762\n_cell_angle_gamma 74.86495942\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.741073 0.281066 0.00474 1.0000\n Li Li2 1.0 0.24100699999999997 0.281088 0.504708 1.0000\n Li Li3 1.0 0.758977 0.718957 0.495299 1.0000\n Li Li4 1.0 0.258941 0.718863 0.995247 1.0000\n Co Co1 1.0 0.6339779999999999 0.23164200000000001 0.69985 1.0000\n Co Co2 1.0 0.3660109999999999 0.768374 0.300145 1.0000\n Co Co3 1.0 0.13395399999999996 0.231418 0.199921 1.0000\n Co Co4 1.0 0.8660339999999999 0.768582 0.800065 1.0000\n P P1 1.0 0.7195679999999999 0.192902 0.370276 1.0000\n P P2 1.0 0.21963700000000003 0.192954 0.870268 1.0000\n P P3 1.0 0.780338 0.807027 0.129729 1.0000\n P P4 1.0 0.280451 0.807129 0.62973 1.0000\n O O1 1.0 0.45926199999999995 0.3834350000000001 0.314986 1.0000\n O O2 1.0 0.959289 0.383673 0.815066 1.0000\n O O3 1.0 0.040664999999999965 0.616341 0.184949 1.0000\n O O4 1.0 0.540746 0.616584 0.685022 1.0000\n O O5 1.0 0.506037 0.918123 0.192486 1.0000\n O O6 1.0 0.006224999999999975 0.9183100000000001 0.692488 1.0000\n O O7 1.0 0.993844 0.081795 0.307528 1.0000\n O O8 1.0 0.49390899999999993 0.081855 0.807501 1.0000\n O O9 1.0 0.682723 0.66138 0.043607 1.0000\n O O10 1.0 0.18295000000000003 0.661227 0.543636 1.0000\n O O11 1.0 0.8170020000000001 0.338774 0.45639 1.0000\n O O12 1.0 0.31732 0.338554 0.956389 1.0000\n O O13 1.0 0.599604 0.953159 0.39644 1.0000\n O O14 1.0 0.09965299999999998 0.9531440000000001 0.896357 1.0000\n O O15 1.0 0.9003079999999999 0.046843 0.103639 1.0000\n O O16 1.0 0.400493 0.046800000000000036 0.60354 1.0000\n Sm Sm1 1.0 0.13730939099999998 0.8468199300000001 0.906742536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7af29e4d-9fba-4ee9-90fa-947b41c20fde", "mp_id": "mp-1113179", "action_prompt": "Insert a Tb atom in the line between atoms at indices 6 and 3, and the inserted atom must be 6.30 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2HgBiF6\n_chemical_formula_sum \"Cs2 Hg1 Bi1 F6\"\n_cell_length_a 6.92489611\n_cell_length_b 6.92489611\n_cell_length_c 6.92489611\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000002 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.768559 0.231441 0.231441 1.0000\n F F2 1.0 0.23144100000000006 0.231441 0.7685589999999999 1.0000\n F F3 1.0 0.231441 0.768559 0.7685589999999999 1.0000\n F F4 1.0 0.231441 0.768559 0.231441 1.0000\n F F5 1.0 0.768559 0.231441 0.7685589999999999 1.0000\n F F6 1.0 0.7685589999999999 0.768559 0.231441 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2HgBiF6Tb\n_chemical_formula_sum \"Cs2 Hg1 Bi1 F6 Tb1\"\n_cell_length_a 6.92489611\n_cell_length_b 6.92489611\n_cell_length_c 6.92489611\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7500000000000002 0.7499999999999999 0.7499999999999999 1.0000\n Cs Cs2 1.0 0.24999999999999992 0.25 0.25 1.0000\n Hg Hg1 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.768559 0.231441 0.231441 1.0000\n F F2 1.0 0.23144100000000006 0.231441 0.7685589999999999 1.0000\n F F3 1.0 0.231441 0.768559 0.7685589999999999 1.0000\n F F4 1.0 0.231441 0.768559 0.231441 1.0000\n F F5 1.0 0.768559 0.231441 0.7685589999999999 1.0000\n F F6 1.0 0.7685589999999999 0.768559 0.231441 1.0000\n Tb Tb1 1.0 0.08887334399999994 0.29512665600000004 0.29512665599999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c715e62-8418-462d-9849-6e4e806c90d6", "mp_id": "mp-1234758", "action_prompt": "Insert a Os atom in the line between atoms at indices 9 and 5, and the inserted atom must be 3.93 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4MgMn4H16Cl12O8\n_chemical_formula_sum \"Cs4 Mg1 Mn4 H16 Cl12 O8\"\n_cell_length_a 8.05932716\n_cell_length_b 9.12067176\n_cell_length_c 11.780563170000002\n_cell_angle_alpha 91.71989576999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.04042905999999998 0.68311233 0.38333556 1.0000\n Cs Cs2 1.0 0.04042905999999998 0.31688767 0.11666444 1.0000\n Cs Cs3 1.0 0.0031163 0.23744667 0.65048028 1.0000\n Cs Cs4 1.0 0.0031163 0.76255333 0.84951972 1.0000\n Mg Mg1 1.0 0.86968081 5.934143216055873e-17 0.24999999999999994 1.0000\n Mn Mn1 1.0 0.43466076 5.934143216055873e-17 0.24999999999999994 1.0000\n Mn Mn2 1.0 0.5231060599999999 0.4999999999999999 0.24999999999999994 1.0000\n Mn Mn3 1.0 0.53309671 0.0 0.75 1.0000\n Mn Mn4 1.0 0.48884309 0.4999999999999999 0.75 1.0000\n H H1 1.0 0.66778812 0.9803147700000001 0.057816119999999985 1.0000\n H H2 1.0 0.33179395 0.52931389 0.04947664999999999 1.0000\n H H3 1.0 0.33179395 0.47068611 0.4505233499999999 1.0000\n H H4 1.0 0.66778812 0.019685229999999995 0.44218387999999986 1.0000\n H H5 1.0 0.32277761 0.02647562 0.94217075 1.0000\n H H6 1.0 0.68538582 0.47936413 0.9476535399999999 1.0000\n H H7 1.0 0.68538582 0.52063587 0.5523464599999999 1.0000\n H H8 1.0 0.32277761 0.9735243800000001 0.55782925 1.0000\n H H9 1.0 0.66996517 0.82299906 0.11443617999999997 1.0000\n H H10 1.0 0.31309720999999985 0.67971738 0.11783227999999998 1.0000\n H H11 1.0 0.31309720999999985 0.32028262 0.38216772 1.0000\n H H12 1.0 0.66996517 0.17700094 0.38556382 1.0000\n H H13 1.0 0.32005925 0.18046368999999998 0.88212487 1.0000\n H H14 1.0 0.6925461799999997 0.32370142 0.8834238599999998 1.0000\n H H15 1.0 0.6925461799999997 0.67629858 0.6165761399999999 1.0000\n H H16 1.0 0.32005925 0.81953631 0.6178751299999999 1.0000\n Cl Cl1 1.0 0.48068931 0.75259158 0.34446061 1.0000\n Cl Cl2 1.0 0.48068931 0.24740842 0.15553938999999997 1.0000\n Cl Cl3 1.0 0.51656254 0.24718602 0.65565652 1.0000\n Cl Cl4 1.0 0.51656254 0.75281398 0.8443434799999998 1.0000\n Cl Cl5 1.0 0.25143562 0.9055346699999999 0.09320374 1.0000\n Cl Cl6 1.0 0.7442767099999996 0.58998643 0.11105717 1.0000\n Cl Cl7 1.0 0.7442767099999996 0.41001357 0.38894283 1.0000\n Cl Cl8 1.0 0.25143562 0.09446533 0.40679626 1.0000\n Cl Cl9 1.0 0.7576740199999998 0.09022245999999999 0.89381319 1.0000\n Cl Cl10 1.0 0.25488671999999984 0.41845979 0.8839556499999996 1.0000\n Cl Cl11 1.0 0.25488671999999984 0.58154021 0.61604435 1.0000\n Cl Cl12 1.0 0.7576740199999998 0.90977754 0.60618681 1.0000\n O O1 1.0 0.65555333 0.9300196600000001 0.13099625999999998 1.0000\n O O2 1.0 0.32363522 0.57207535 0.12741013999999998 1.0000\n O O3 1.0 0.32363522 0.42792465 0.3725898599999999 1.0000\n O O4 1.0 0.65555333 0.06998034 0.3690037399999999 1.0000\n O O5 1.0 0.32682342 0.07339218 0.8673563699999999 1.0000\n O O6 1.0 0.68556074 0.43059465999999996 0.8713457299999999 1.0000\n O O7 1.0 0.68556074 0.56940534 0.6286542699999998 1.0000\n O O8 1.0 0.32682342 0.92660782 0.6326436299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4MgMn4H16Cl12O8Os\n_chemical_formula_sum \"Cs4 Mg1 Mn4 H16 Cl12 O8 Os1\"\n_cell_length_a 8.05932716\n_cell_length_b 9.12067176\n_cell_length_c 11.780563170000002\n_cell_angle_alpha 91.71989576999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.04042905999999998 0.68311233 0.38333556 1.0000\n Cs Cs2 1.0 0.04042905999999998 0.31688767 0.11666444 1.0000\n Cs Cs3 1.0 0.0031163 0.23744667 0.65048028 1.0000\n Cs Cs4 1.0 0.0031163 0.76255333 0.84951972 1.0000\n Mg Mg1 1.0 0.86968081 5.934143216055873e-17 0.24999999999999994 1.0000\n Mn Mn1 1.0 0.43466076 5.934143216055873e-17 0.24999999999999994 1.0000\n Mn Mn2 1.0 0.5231060599999999 0.4999999999999999 0.24999999999999994 1.0000\n Mn Mn3 1.0 0.53309671 0.0 0.75 1.0000\n Mn Mn4 1.0 0.48884309 0.4999999999999999 0.75 1.0000\n H H1 1.0 0.66778812 0.9803147700000001 0.057816119999999985 1.0000\n H H2 1.0 0.33179395 0.52931389 0.04947664999999999 1.0000\n H H3 1.0 0.33179395 0.47068611 0.4505233499999999 1.0000\n H H4 1.0 0.66778812 0.019685229999999995 0.44218387999999986 1.0000\n H H5 1.0 0.32277761 0.02647562 0.94217075 1.0000\n H H6 1.0 0.68538582 0.47936413 0.9476535399999999 1.0000\n H H7 1.0 0.68538582 0.52063587 0.5523464599999999 1.0000\n H H8 1.0 0.32277761 0.9735243800000001 0.55782925 1.0000\n H H9 1.0 0.66996517 0.82299906 0.11443617999999997 1.0000\n H H10 1.0 0.31309720999999985 0.67971738 0.11783227999999998 1.0000\n H H11 1.0 0.31309720999999985 0.32028262 0.38216772 1.0000\n H H12 1.0 0.66996517 0.17700094 0.38556382 1.0000\n H H13 1.0 0.32005925 0.18046368999999998 0.88212487 1.0000\n H H14 1.0 0.6925461799999997 0.32370142 0.8834238599999998 1.0000\n H H15 1.0 0.6925461799999997 0.67629858 0.6165761399999999 1.0000\n H H16 1.0 0.32005925 0.81953631 0.6178751299999999 1.0000\n Cl Cl1 1.0 0.48068931 0.75259158 0.34446061 1.0000\n Cl Cl2 1.0 0.48068931 0.24740842 0.15553938999999997 1.0000\n Cl Cl3 1.0 0.51656254 0.24718602 0.65565652 1.0000\n Cl Cl4 1.0 0.51656254 0.75281398 0.8443434799999998 1.0000\n Cl Cl5 1.0 0.25143562 0.9055346699999999 0.09320374 1.0000\n Cl Cl6 1.0 0.7442767099999996 0.58998643 0.11105717 1.0000\n Cl Cl7 1.0 0.7442767099999996 0.41001357 0.38894283 1.0000\n Cl Cl8 1.0 0.25143562 0.09446533 0.40679626 1.0000\n Cl Cl9 1.0 0.7576740199999998 0.09022245999999999 0.89381319 1.0000\n Cl Cl10 1.0 0.25488671999999984 0.41845979 0.8839556499999996 1.0000\n Cl Cl11 1.0 0.25488671999999984 0.58154021 0.61604435 1.0000\n Cl Cl12 1.0 0.7576740199999998 0.90977754 0.60618681 1.0000\n O O1 1.0 0.65555333 0.9300196600000001 0.13099625999999998 1.0000\n O O2 1.0 0.32363522 0.57207535 0.12741013999999998 1.0000\n O O3 1.0 0.32363522 0.42792465 0.3725898599999999 1.0000\n O O4 1.0 0.65555333 0.06998034 0.3690037399999999 1.0000\n O O5 1.0 0.32682342 0.07339218 0.8673563699999999 1.0000\n O O6 1.0 0.68556074 0.43059465999999996 0.8713457299999999 1.0000\n O O7 1.0 0.68556074 0.56940534 0.6286542699999998 1.0000\n O O8 1.0 0.32682342 0.92660782 0.6326436299999999 1.0000\n Os Os1 1.0 0.5710402656 0.57348414045 0.13757243019999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70002409-b038-478b-af38-98e630878176", "mp_id": "mp-1247343", "action_prompt": "Insert a Ni atom in the line between atoms at indices 0 and 19, and the inserted atom must be 10.33 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Ti4N12\n_chemical_formula_sum \"Ca10 Ti4 N12\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Ti4N12Ni\n_chemical_formula_sum \"Ca10 Ti4 N12 Ni1\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n Ni Ni1 1.0 0.63540390543 0.40815946544999987 0.7545623815000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f7c01f6-7072-4d76-85b7-99e76d32e83e", "mp_id": "mp-1028304", "action_prompt": "Insert a Br atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.00 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14NbV\n_chemical_formula_sum \"Mg14 Nb1 V1\"\n_cell_length_a 6.33545752\n_cell_length_b 6.18791402\n_cell_length_c 10.08272657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.23257109000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16696318 0.33348109 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16675391 0.83337645 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6634127700000003 0.33395495 0.125 1.0000\n Mg Mg4 1.0 0.66465893 0.33219325 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6634127700000003 0.82945682 0.125 1.0000\n Mg Mg6 1.0 0.66465893 0.83246468 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.3280953500000001 0.16248566 0.36545667 1.0000\n Mg Mg8 1.0 0.3280953500000001 0.16248566 0.88454333 1.0000\n Mg Mg9 1.0 0.3280953500000001 0.66561069 0.36545667 1.0000\n Mg Mg10 1.0 0.3280953500000001 0.66561069 0.88454333 1.0000\n Mg Mg11 1.0 0.8423026400000002 0.17115182 0.3687764 1.0000\n Mg Mg12 1.0 0.8423026400000002 0.17115182 0.8812236 1.0000\n Mg Mg13 1.0 0.8439002100000003 0.67195061 0.37059328 1.0000\n Mg Mg14 1.0 0.8439002100000003 0.67195061 0.87940672 1.0000\n Nb Nb1 1.0 0.16027628000000002 0.8301376400000001 0.125 1.0000\n V V1 1.0 0.16507613000000002 0.33253757 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14NbVBr\n_chemical_formula_sum \"Mg14 Nb1 V1 Br1\"\n_cell_length_a 6.33545752\n_cell_length_b 6.18791402\n_cell_length_c 10.08272657\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.23257109000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16696318 0.33348109 0.6249999999999999 1.0000\n Mg Mg2 1.0 0.16675391 0.83337645 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.6634127700000003 0.33395495 0.125 1.0000\n Mg Mg4 1.0 0.66465893 0.33219325 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.6634127700000003 0.82945682 0.125 1.0000\n Mg Mg6 1.0 0.66465893 0.83246468 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.3280953500000001 0.16248566 0.36545667 1.0000\n Mg Mg8 1.0 0.3280953500000001 0.16248566 0.88454333 1.0000\n Mg Mg9 1.0 0.3280953500000001 0.66561069 0.36545667 1.0000\n Mg Mg10 1.0 0.3280953500000001 0.66561069 0.88454333 1.0000\n Mg Mg11 1.0 0.8423026400000002 0.17115182 0.3687764 1.0000\n Mg Mg12 1.0 0.8423026400000002 0.17115182 0.8812236 1.0000\n Mg Mg13 1.0 0.8439002100000003 0.67195061 0.37059328 1.0000\n Mg Mg14 1.0 0.8439002100000003 0.67195061 0.87940672 1.0000\n Nb Nb1 1.0 0.16027628000000002 0.8301376400000001 0.125 1.0000\n V V1 1.0 0.16507613000000002 0.33253757 0.125 1.0000\n Br Br1 1.0 0.7782979015200002 0.73069875962 0.7862938604799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9d07fff-79b5-4e34-8c7f-78304db5baa4", "mp_id": "mp-680301", "action_prompt": "Insert a Am atom in the line between atoms at indices 39 and 10, and the inserted atom must be 6.63 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural K24As8O32\n_chemical_formula_sum \"K24 As8 O32\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n", "output": "data_image0\n_chemical_formula_structural K24As8O32Am\n_chemical_formula_sum \"K24 As8 O32 Am1\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n Am Am1 1.0 0.3680023783399999 0.37124099463999993 0.36162775863999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f57d7940-8341-44eb-8533-719cf0f8d511", "mp_id": "mp-777845", "action_prompt": "Insert a Tm atom in the line between atoms at indices 13 and 2, and the inserted atom must be 1.05 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O5F7\n_chemical_formula_sum \"Fe6 O5 F7\"\n_cell_length_a 5.666152\n_cell_length_b 5.705574750000001\n_cell_length_c 7.40923659\n_cell_angle_alpha 72.75917785\n_cell_angle_beta 71.99228371\n_cell_angle_gamma 73.37660293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32028699999999993 0.300688 0.16274 1.0000\n Fe Fe2 1.0 0.6378279999999998 0.6901950000000002 0.332236 1.0000\n Fe Fe3 1.0 0.3760610000000001 0.32149 0.690786 1.0000\n Fe Fe4 1.0 0.670778 0.6926840000000001 0.821094 1.0000\n Fe Fe5 1.0 0.0025190000000000165 0.0013129999999999945 0.501923 1.0000\n Fe Fe6 1.0 0.9923329999999998 0.992612 0.9947040000000003 1.0000\n O O1 1.0 0.3595859999999998 0.9776300000000002 0.330725 1.0000\n O O2 1.0 0.768674 0.770852 0.035165 1.0000\n O O3 1.0 0.21794600000000006 0.21971500000000016 0.970359 1.0000\n O O4 1.0 0.5759260000000002 0.5723019999999999 0.626013 1.0000\n O O5 1.0 0.645624 0.028896000000000005 0.669342 1.0000\n F F1 1.0 0.04380200000000001 0.614131 0.674935 1.0000\n F F2 1.0 0.11122500000000005 0.106446 0.708856 1.0000\n F F3 1.0 0.42713499999999993 0.432235 0.36715 1.0000\n F F4 1.0 0.8983280000000001 0.9003840000000001 0.28696 1.0000\n F F5 1.0 0.962752 0.388098 0.322725 1.0000\n F F6 1.0 0.30414099999999994 0.683467 0.0031190000000000007 1.0000\n F F7 1.0 0.685057 0.3068620000000001 0.001167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O5F7Tm\n_chemical_formula_sum \"Fe6 O5 F7 Tm1\"\n_cell_length_a 5.666152\n_cell_length_b 5.705574750000001\n_cell_length_c 7.40923659\n_cell_angle_alpha 72.75917785\n_cell_angle_beta 71.99228371\n_cell_angle_gamma 73.37660293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.32028699999999993 0.300688 0.16274 1.0000\n Fe Fe2 1.0 0.6378279999999998 0.6901950000000002 0.332236 1.0000\n Fe Fe3 1.0 0.3760610000000001 0.32149 0.690786 1.0000\n Fe Fe4 1.0 0.670778 0.6926840000000001 0.821094 1.0000\n Fe Fe5 1.0 0.0025190000000000165 0.0013129999999999945 0.501923 1.0000\n Fe Fe6 1.0 0.9923329999999998 0.992612 0.9947040000000003 1.0000\n O O1 1.0 0.3595859999999998 0.9776300000000002 0.330725 1.0000\n O O2 1.0 0.768674 0.770852 0.035165 1.0000\n O O3 1.0 0.21794600000000006 0.21971500000000016 0.970359 1.0000\n O O4 1.0 0.5759260000000002 0.5723019999999999 0.626013 1.0000\n O O5 1.0 0.645624 0.028896000000000005 0.669342 1.0000\n F F1 1.0 0.04380200000000001 0.614131 0.674935 1.0000\n F F2 1.0 0.11122500000000005 0.106446 0.708856 1.0000\n F F3 1.0 0.42713499999999993 0.432235 0.36715 1.0000\n F F4 1.0 0.8983280000000001 0.9003840000000001 0.28696 1.0000\n F F5 1.0 0.962752 0.388098 0.322725 1.0000\n F F6 1.0 0.30414099999999994 0.683467 0.0031190000000000007 1.0000\n F F7 1.0 0.685057 0.3068620000000001 0.001167 1.0000\n Tm Tm1 1.0 0.40313022000000004 0.38018484999999996 0.51925892 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d81b3a7-3b5c-4d33-bbb3-97a9a11dfe6b", "mp_id": "mp-1106129", "action_prompt": "Insert a F atom in the line between atoms at indices 16 and 12, and the inserted atom must be 5.31 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9\n_chemical_formula_sum \"Bi4 Te2 Br2 O9\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9F\n_chemical_formula_sum \"Bi4 Te2 Br2 O9 F1\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n F F1 1.0 0.653176068 0.653176068 0.358361468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c119a937-0f33-49de-8282-e19e3910c25c", "mp_id": "mp-558497", "action_prompt": "Insert a Ti atom in the line between atoms at indices 30 and 23, and the inserted atom must be 8.84 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4P12O36\n_chemical_formula_sum \"Cr4 P12 O36\"\n_cell_length_a 6.5169054\n_cell_length_b 13.29537631\n_cell_length_c 8.40114427\n_cell_angle_alpha 83.22808304\n_cell_angle_beta 112.82234582999999\n_cell_angle_gamma 89.99988923999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7576850000000002 0.7502239999999999 0.997876 1.0000\n Cr Cr2 1.0 0.49031900000000006 0.500364 0.49769700000000017 1.0000\n Cr Cr3 1.0 0.25749700000000003 0.25038599999999983 0.9977980000000001 1.0000\n Cr Cr4 1.0 0.990163 0.00041800000000000013 0.497825 1.0000\n P P1 1.0 0.748027 0.274808 0.672921 1.0000\n P P2 1.0 0.2480600000000001 0.774827 0.6729370000000003 1.0000\n P P3 1.0 0.17489100000000002 0.024825999999999994 0.17291700000000007 1.0000\n P P4 1.0 0.674866 0.524804 0.17289700000000008 1.0000\n P P5 1.0 0.3106160000000001 0.4756679999999999 0.820344 1.0000\n P P6 1.0 0.810607 0.975668 0.820378 1.0000\n P P7 1.0 0.7597550000000001 0.22567299999999996 0.320378 1.0000\n P P8 1.0 0.25976899999999997 0.7256889999999999 0.320403 1.0000\n P P9 1.0 0.42004100000000005 0.12457999999999994 0.738887 1.0000\n P P10 1.0 0.920043 0.624585 0.738867 1.0000\n P P11 1.0 0.068847 0.37456999999999985 0.238878 1.0000\n P P12 1.0 0.568846 0.8746009999999996 0.238848 1.0000\n O O1 1.0 0.7856939999999999 0.11238099999999997 0.3337140000000001 1.0000\n O O2 1.0 0.285755 0.6123929999999999 0.33376000000000017 1.0000\n O O3 1.0 0.2980090000000002 0.362393 0.8337420000000003 1.0000\n O O4 1.0 0.797993 0.8623789999999999 0.833748 1.0000\n O O5 1.0 0.40362600000000004 0.15587500000000004 0.899437 1.0000\n O O6 1.0 0.9036050000000001 0.655875 0.8994010000000003 1.0000\n O O7 1.0 0.245813 0.405869 0.39942 1.0000\n O O8 1.0 0.74578 0.9058979999999996 0.39941800000000016 1.0000\n O O9 1.0 0.8694620000000001 0.02595999999999999 0.675536 1.0000\n O O10 1.0 0.369494 0.525944 0.675548 1.0000\n O O11 1.0 0.556044 0.275931 0.17551 1.0000\n O O12 1.0 0.056041 0.775928 0.17553 1.0000\n O O13 1.0 0.12994800000000006 0.35426 0.09084200000000005 1.0000\n O O14 1.0 0.629973 0.8542689999999997 0.090831 1.0000\n O O15 1.0 0.21087000000000022 0.10428399999999997 0.5908450000000003 1.0000\n O O16 1.0 0.710876 0.604272 0.5908740000000003 1.0000\n O O17 1.0 0.631864 0.4792719999999998 0.328438 1.0000\n O O18 1.0 0.13188000000000008 0.9792819999999998 0.328472 1.0000\n O O19 1.0 0.9465660000000001 0.229265 0.8284540000000004 1.0000\n O O20 1.0 0.44657100000000005 0.729266 0.828436 1.0000\n O O21 1.0 0.684122 0.3844139999999998 0.665184 1.0000\n O O22 1.0 0.18412600000000004 0.8844059999999997 0.66518 1.0000\n O O23 1.0 0.231066 0.13443599999999997 0.165201 1.0000\n O O24 1.0 0.731049 0.634405 0.165174 1.0000\n O O25 1.0 0.974017 0.273566 0.300759 1.0000\n O O26 1.0 0.473979 0.7735899999999999 0.300768 1.0000\n O O27 1.0 0.5767590000000001 0.023574999999999964 0.8007760000000004 1.0000\n O O28 1.0 0.07676899999999998 0.523584 0.800769 1.0000\n O O29 1.0 0.5391780000000003 0.20663299999999993 0.653335 1.0000\n O O30 1.0 0.03919999999999991 0.7066199999999997 0.653374 1.0000\n O O31 1.0 0.864147 0.456618 0.153357 1.0000\n O O32 1.0 0.36419500000000005 0.9566489999999999 0.153349 1.0000\n O O33 1.0 0.966106 0.011116999999999998 0.000542 1.0000\n O O34 1.0 0.466142 0.511094 0.000555 1.0000\n O O35 1.0 0.7844220000000001 0.26109499999999985 0.500537 1.0000\n O O36 1.0 0.284431 0.7611079999999999 0.500534 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4P12O36Ti\n_chemical_formula_sum \"Cr4 P12 O36 Ti1\"\n_cell_length_a 6.5169054\n_cell_length_b 13.29537631\n_cell_length_c 8.40114427\n_cell_angle_alpha 83.22808304\n_cell_angle_beta 112.82234582999999\n_cell_angle_gamma 89.99988923999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7576850000000002 0.7502239999999999 0.997876 1.0000\n Cr Cr2 1.0 0.49031900000000006 0.500364 0.49769700000000017 1.0000\n Cr Cr3 1.0 0.25749700000000003 0.25038599999999983 0.9977980000000001 1.0000\n Cr Cr4 1.0 0.990163 0.00041800000000000013 0.497825 1.0000\n P P1 1.0 0.748027 0.274808 0.672921 1.0000\n P P2 1.0 0.2480600000000001 0.774827 0.6729370000000003 1.0000\n P P3 1.0 0.17489100000000002 0.024825999999999994 0.17291700000000007 1.0000\n P P4 1.0 0.674866 0.524804 0.17289700000000008 1.0000\n P P5 1.0 0.3106160000000001 0.4756679999999999 0.820344 1.0000\n P P6 1.0 0.810607 0.975668 0.820378 1.0000\n P P7 1.0 0.7597550000000001 0.22567299999999996 0.320378 1.0000\n P P8 1.0 0.25976899999999997 0.7256889999999999 0.320403 1.0000\n P P9 1.0 0.42004100000000005 0.12457999999999994 0.738887 1.0000\n P P10 1.0 0.920043 0.624585 0.738867 1.0000\n P P11 1.0 0.068847 0.37456999999999985 0.238878 1.0000\n P P12 1.0 0.568846 0.8746009999999996 0.238848 1.0000\n O O1 1.0 0.7856939999999999 0.11238099999999997 0.3337140000000001 1.0000\n O O2 1.0 0.285755 0.6123929999999999 0.33376000000000017 1.0000\n O O3 1.0 0.2980090000000002 0.362393 0.8337420000000003 1.0000\n O O4 1.0 0.797993 0.8623789999999999 0.833748 1.0000\n O O5 1.0 0.40362600000000004 0.15587500000000004 0.899437 1.0000\n O O6 1.0 0.9036050000000001 0.655875 0.8994010000000003 1.0000\n O O7 1.0 0.245813 0.405869 0.39942 1.0000\n O O8 1.0 0.74578 0.9058979999999996 0.39941800000000016 1.0000\n O O9 1.0 0.8694620000000001 0.02595999999999999 0.675536 1.0000\n O O10 1.0 0.369494 0.525944 0.675548 1.0000\n O O11 1.0 0.556044 0.275931 0.17551 1.0000\n O O12 1.0 0.056041 0.775928 0.17553 1.0000\n O O13 1.0 0.12994800000000006 0.35426 0.09084200000000005 1.0000\n O O14 1.0 0.629973 0.8542689999999997 0.090831 1.0000\n O O15 1.0 0.21087000000000022 0.10428399999999997 0.5908450000000003 1.0000\n O O16 1.0 0.710876 0.604272 0.5908740000000003 1.0000\n O O17 1.0 0.631864 0.4792719999999998 0.328438 1.0000\n O O18 1.0 0.13188000000000008 0.9792819999999998 0.328472 1.0000\n O O19 1.0 0.9465660000000001 0.229265 0.8284540000000004 1.0000\n O O20 1.0 0.44657100000000005 0.729266 0.828436 1.0000\n O O21 1.0 0.684122 0.3844139999999998 0.665184 1.0000\n O O22 1.0 0.18412600000000004 0.8844059999999997 0.66518 1.0000\n O O23 1.0 0.231066 0.13443599999999997 0.165201 1.0000\n O O24 1.0 0.731049 0.634405 0.165174 1.0000\n O O25 1.0 0.974017 0.273566 0.300759 1.0000\n O O26 1.0 0.473979 0.7735899999999999 0.300768 1.0000\n O O27 1.0 0.5767590000000001 0.023574999999999964 0.8007760000000004 1.0000\n O O28 1.0 0.07676899999999998 0.523584 0.800769 1.0000\n O O29 1.0 0.5391780000000003 0.20663299999999993 0.653335 1.0000\n O O30 1.0 0.03919999999999991 0.7066199999999997 0.653374 1.0000\n O O31 1.0 0.864147 0.456618 0.153357 1.0000\n O O32 1.0 0.36419500000000005 0.9566489999999999 0.153349 1.0000\n O O33 1.0 0.966106 0.011116999999999998 0.000542 1.0000\n O O34 1.0 0.466142 0.511094 0.000555 1.0000\n O O35 1.0 0.7844220000000001 0.26109499999999985 0.500537 1.0000\n O O36 1.0 0.284431 0.7611079999999999 0.500534 1.0000\n Ti Ti1 1.0 0.6275648900000002 0.728741306 0.4417233670000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ce7b9c5-ce6a-4d87-bf8d-9bc48fec5c96", "mp_id": "mp-866339", "action_prompt": "Insert a Mn atom in the line between atoms at indices 30 and 1, and the inserted atom must be 2.69 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4P8O24\n_chemical_formula_sum \"Cd4 P8 O24\"\n_cell_length_a 7.57599934\n_cell_length_b 7.575999340000001\n_cell_length_c 10.44956844\n_cell_angle_alpha 65.96801028\n_cell_angle_beta 65.96801028\n_cell_angle_gamma 69.68253712999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.96427835 0.035721650000000015 0.25 1.0000\n Cd Cd2 1.0 0.035721650000000035 0.9642783499999998 0.75 1.0000\n Cd Cd3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd4 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.27981799999999996 0.74013233 0.02092689 1.0000\n P P2 1.0 0.25986767 0.720182 0.4790731100000001 1.0000\n P P3 1.0 0.7201819999999999 0.2598676699999999 0.9790731100000001 1.0000\n P P4 1.0 0.74013233 0.279818 0.52092689 1.0000\n P P5 1.0 0.30978339 0.31273583 0.19161032 1.0000\n P P6 1.0 0.6872641700000001 0.69021661 0.30838968 1.0000\n P P7 1.0 0.6902166100000003 0.6872641700000001 0.80838968 1.0000\n P P8 1.0 0.31273583 0.30978339000000005 0.69161032 1.0000\n O O1 1.0 0.18969394000000003 0.91356205 0.07381615 1.0000\n O O2 1.0 0.08643794999999994 0.81030606 0.42618385 1.0000\n O O3 1.0 0.8103060600000003 0.08643794999999996 0.9261838500000001 1.0000\n O O4 1.0 0.91356205 0.18969394 0.57381615 1.0000\n O O5 1.0 0.20050893000000009 0.71854311 0.9186105 1.0000\n O O6 1.0 0.2814568899999998 0.7994910700000002 0.5813895 1.0000\n O O7 1.0 0.79949107 0.28145689 0.0813895 1.0000\n O O8 1.0 0.71854311 0.20050893000000006 0.4186105 1.0000\n O O9 1.0 0.4883826699999999 0.27060778 0.05198158 1.0000\n O O10 1.0 0.7293922199999999 0.51161733 0.44801842 1.0000\n O O11 1.0 0.51161733 0.72939222 0.94801842 1.0000\n O O12 1.0 0.27060777999999996 0.48838267 0.55198158 1.0000\n O O13 1.0 0.27562868 0.54483052 0.16069148 1.0000\n O O14 1.0 0.45516947999999996 0.72437132 0.33930852 1.0000\n O O15 1.0 0.72437132 0.45516948000000007 0.83930852 1.0000\n O O16 1.0 0.54483052 0.27562868 0.66069148 1.0000\n O O17 1.0 0.35761221000000026 0.20689579 0.32982282 1.0000\n O O18 1.0 0.7931042099999999 0.64238779 0.17017718 1.0000\n O O19 1.0 0.6423877899999999 0.79310421 0.67017718 1.0000\n O O20 1.0 0.20689578999999997 0.35761221000000004 0.82982282 1.0000\n O O21 1.0 0.13412701999999996 0.2787300100000001 0.17937002 1.0000\n O O22 1.0 0.72126999 0.86587298 0.32062998 1.0000\n O O23 1.0 0.86587298 0.7212699900000001 0.82062998 1.0000\n O O24 1.0 0.27873001000000003 0.13412702 0.67937002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4P8O24Mn\n_chemical_formula_sum \"Cd4 P8 O24 Mn1\"\n_cell_length_a 7.57599934\n_cell_length_b 7.575999340000001\n_cell_length_c 10.44956844\n_cell_angle_alpha 65.96801028\n_cell_angle_beta 65.96801028\n_cell_angle_gamma 69.68253712999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.96427835 0.035721650000000015 0.25 1.0000\n Cd Cd2 1.0 0.035721650000000035 0.9642783499999998 0.75 1.0000\n Cd Cd3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd4 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.27981799999999996 0.74013233 0.02092689 1.0000\n P P2 1.0 0.25986767 0.720182 0.4790731100000001 1.0000\n P P3 1.0 0.7201819999999999 0.2598676699999999 0.9790731100000001 1.0000\n P P4 1.0 0.74013233 0.279818 0.52092689 1.0000\n P P5 1.0 0.30978339 0.31273583 0.19161032 1.0000\n P P6 1.0 0.6872641700000001 0.69021661 0.30838968 1.0000\n P P7 1.0 0.6902166100000003 0.6872641700000001 0.80838968 1.0000\n P P8 1.0 0.31273583 0.30978339000000005 0.69161032 1.0000\n O O1 1.0 0.18969394000000003 0.91356205 0.07381615 1.0000\n O O2 1.0 0.08643794999999994 0.81030606 0.42618385 1.0000\n O O3 1.0 0.8103060600000003 0.08643794999999996 0.9261838500000001 1.0000\n O O4 1.0 0.91356205 0.18969394 0.57381615 1.0000\n O O5 1.0 0.20050893000000009 0.71854311 0.9186105 1.0000\n O O6 1.0 0.2814568899999998 0.7994910700000002 0.5813895 1.0000\n O O7 1.0 0.79949107 0.28145689 0.0813895 1.0000\n O O8 1.0 0.71854311 0.20050893000000006 0.4186105 1.0000\n O O9 1.0 0.4883826699999999 0.27060778 0.05198158 1.0000\n O O10 1.0 0.7293922199999999 0.51161733 0.44801842 1.0000\n O O11 1.0 0.51161733 0.72939222 0.94801842 1.0000\n O O12 1.0 0.27060777999999996 0.48838267 0.55198158 1.0000\n O O13 1.0 0.27562868 0.54483052 0.16069148 1.0000\n O O14 1.0 0.45516947999999996 0.72437132 0.33930852 1.0000\n O O15 1.0 0.72437132 0.45516948000000007 0.83930852 1.0000\n O O16 1.0 0.54483052 0.27562868 0.66069148 1.0000\n O O17 1.0 0.35761221000000026 0.20689579 0.32982282 1.0000\n O O18 1.0 0.7931042099999999 0.64238779 0.17017718 1.0000\n O O19 1.0 0.6423877899999999 0.79310421 0.67017718 1.0000\n O O20 1.0 0.20689578999999997 0.35761221000000004 0.82982282 1.0000\n O O21 1.0 0.13412701999999996 0.2787300100000001 0.17937002 1.0000\n O O22 1.0 0.72126999 0.86587298 0.32062998 1.0000\n O O23 1.0 0.86587298 0.7212699900000001 0.82062998 1.0000\n O O24 1.0 0.27873001000000003 0.13412702 0.67937002 1.0000\n Mn Mn1 1.0 0.2486614651400001 0.9041962268599998 0.72198219018 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26f5da8a-1d53-4fb4-8e9e-fbd61cf8ade4", "mp_id": "mp-1647971", "action_prompt": "Insert a Rf atom in the line between atoms at indices 24 and 19, and the inserted atom must be 1.96 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2P8H8O28\n_chemical_formula_sum \"Li2 V2 P8 H8 O28\"\n_cell_length_a 7.32070403\n_cell_length_b 9.72382835\n_cell_length_c 8.3510766\n_cell_angle_alpha 69.39754332\n_cell_angle_beta 102.11270466\n_cell_angle_gamma 76.94636353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.48450100000000007 0.7653430000000001 0.24086999999999992 1.0000\n Li Li2 1.0 0.5154329999999997 0.23441600000000007 0.7590649999999999 1.0000\n V V1 1.0 0.9999649999999999 0.4999999999999999 0.500031 1.0000\n V V2 1.0 0.9999579999999999 0.9999480000000003 0.9999649999999997 1.0000\n P P1 1.0 0.17923699999999987 0.10528800000000012 0.6246089999999996 1.0000\n P P2 1.0 0.180853 0.604621 0.124771 1.0000\n P P3 1.0 0.8191559999999999 0.395462 0.8752469999999997 1.0000\n P P4 1.0 0.8207030000000001 0.8947510000000001 0.3753129999999999 1.0000\n P P5 1.0 0.605739 0.882207 0.879516 1.0000\n P P6 1.0 0.6056009999999998 0.3826880000000001 0.3800399999999998 1.0000\n P P7 1.0 0.39447000000000004 0.617383 0.6200319999999997 1.0000\n P P8 1.0 0.3943360000000001 0.11777499999999999 0.120479 1.0000\n H H1 1.0 0.7421140000000002 0.8446619999999999 0.678942 1.0000\n H H2 1.0 0.73762 0.34487 0.17828299999999997 1.0000\n H H3 1.0 0.2623609999999999 0.6550880000000001 0.8217779999999997 1.0000\n H H4 1.0 0.257804 0.15526700000000002 0.3210069999999999 1.0000\n H H5 1.0 0.971139 0.476841 0.16164099999999992 1.0000\n H H6 1.0 0.9715430000000002 0.9756400000000001 0.6613699999999997 1.0000\n H H7 1.0 0.028306999999999954 0.024419000000000055 0.3385969999999998 1.0000\n H H8 1.0 0.029026999999999997 0.523101 0.838599 1.0000\n O O1 1.0 0.13208600000000004 0.2698229999999999 0.609196 1.0000\n O O2 1.0 0.131504 0.770528 0.106818 1.0000\n O O3 1.0 0.868323 0.22962599999999994 0.892989 1.0000\n O O4 1.0 0.8680110000000001 0.730185 0.390818 1.0000\n O O5 1.0 0.14585199999999998 0.08557000000000003 0.4502479999999998 1.0000\n O O6 1.0 0.14885399999999993 0.584166 0.9510029999999997 1.0000\n O O7 1.0 0.851272 0.415733 0.049124 1.0000\n O O8 1.0 0.8539929999999999 0.914498 0.549639 1.0000\n O O9 1.0 0.7403770000000001 0.977292 0.912092 1.0000\n O O10 1.0 0.74567 0.4728109999999999 0.413501 1.0000\n O O11 1.0 0.254579 0.5270950000000001 0.5866999999999997 1.0000\n O O12 1.0 0.25965599999999994 0.02274200000000001 0.08781899999999995 1.0000\n O O13 1.0 0.437634 0.7199380000000001 0.4642149999999998 1.0000\n O O14 1.0 0.43619 0.22093499999999996 0.964274 1.0000\n O O15 1.0 0.563872 0.779043 0.035691 1.0000\n O O16 1.0 0.562311 0.280128 0.5357449999999999 1.0000\n O O17 1.0 0.404629 0.027013000000000023 0.741782 1.0000\n O O18 1.0 0.405208 0.528667 0.243391 1.0000\n O O19 1.0 0.59485 0.47149700000000033 0.7566479999999997 1.0000\n O O20 1.0 0.595335 0.972862 0.258113 1.0000\n O O21 1.0 0.6792279999999999 0.7925900000000001 0.770495 1.0000\n O O22 1.0 0.6740819999999998 0.292975 0.268975 1.0000\n O O23 1.0 0.32580899999999985 0.7070850000000002 0.7310299999999996 1.0000\n O O24 1.0 0.320801 0.207327 0.22952799999999993 1.0000\n O O25 1.0 0.054503999999999886 0.01860200000000014 0.7379679999999996 1.0000\n O O26 1.0 0.05548500000000001 0.518864 0.23793699999999993 1.0000\n O O27 1.0 0.944656 0.4811369999999999 0.762192 1.0000\n O O28 1.0 0.945359 0.9815 0.26191699999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2P8H8O28Rf\n_chemical_formula_sum \"Li2 V2 P8 H8 O28 Rf1\"\n_cell_length_a 7.32070403\n_cell_length_b 9.72382835\n_cell_length_c 8.3510766\n_cell_angle_alpha 69.39754332\n_cell_angle_beta 102.11270466\n_cell_angle_gamma 76.94636353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.48450100000000007 0.7653430000000001 0.24086999999999992 1.0000\n Li Li2 1.0 0.5154329999999997 0.23441600000000007 0.7590649999999999 1.0000\n V V1 1.0 0.9999649999999999 0.4999999999999999 0.500031 1.0000\n V V2 1.0 0.9999579999999999 0.9999480000000003 0.9999649999999997 1.0000\n P P1 1.0 0.17923699999999987 0.10528800000000012 0.6246089999999996 1.0000\n P P2 1.0 0.180853 0.604621 0.124771 1.0000\n P P3 1.0 0.8191559999999999 0.395462 0.8752469999999997 1.0000\n P P4 1.0 0.8207030000000001 0.8947510000000001 0.3753129999999999 1.0000\n P P5 1.0 0.605739 0.882207 0.879516 1.0000\n P P6 1.0 0.6056009999999998 0.3826880000000001 0.3800399999999998 1.0000\n P P7 1.0 0.39447000000000004 0.617383 0.6200319999999997 1.0000\n P P8 1.0 0.3943360000000001 0.11777499999999999 0.120479 1.0000\n H H1 1.0 0.7421140000000002 0.8446619999999999 0.678942 1.0000\n H H2 1.0 0.73762 0.34487 0.17828299999999997 1.0000\n H H3 1.0 0.2623609999999999 0.6550880000000001 0.8217779999999997 1.0000\n H H4 1.0 0.257804 0.15526700000000002 0.3210069999999999 1.0000\n H H5 1.0 0.971139 0.476841 0.16164099999999992 1.0000\n H H6 1.0 0.9715430000000002 0.9756400000000001 0.6613699999999997 1.0000\n H H7 1.0 0.028306999999999954 0.024419000000000055 0.3385969999999998 1.0000\n H H8 1.0 0.029026999999999997 0.523101 0.838599 1.0000\n O O1 1.0 0.13208600000000004 0.2698229999999999 0.609196 1.0000\n O O2 1.0 0.131504 0.770528 0.106818 1.0000\n O O3 1.0 0.868323 0.22962599999999994 0.892989 1.0000\n O O4 1.0 0.8680110000000001 0.730185 0.390818 1.0000\n O O5 1.0 0.14585199999999998 0.08557000000000003 0.4502479999999998 1.0000\n O O6 1.0 0.14885399999999993 0.584166 0.9510029999999997 1.0000\n O O7 1.0 0.851272 0.415733 0.049124 1.0000\n O O8 1.0 0.8539929999999999 0.914498 0.549639 1.0000\n O O9 1.0 0.7403770000000001 0.977292 0.912092 1.0000\n O O10 1.0 0.74567 0.4728109999999999 0.413501 1.0000\n O O11 1.0 0.254579 0.5270950000000001 0.5866999999999997 1.0000\n O O12 1.0 0.25965599999999994 0.02274200000000001 0.08781899999999995 1.0000\n O O13 1.0 0.437634 0.7199380000000001 0.4642149999999998 1.0000\n O O14 1.0 0.43619 0.22093499999999996 0.964274 1.0000\n O O15 1.0 0.563872 0.779043 0.035691 1.0000\n O O16 1.0 0.562311 0.280128 0.5357449999999999 1.0000\n O O17 1.0 0.404629 0.027013000000000023 0.741782 1.0000\n O O18 1.0 0.405208 0.528667 0.243391 1.0000\n O O19 1.0 0.59485 0.47149700000000033 0.7566479999999997 1.0000\n O O20 1.0 0.595335 0.972862 0.258113 1.0000\n O O21 1.0 0.6792279999999999 0.7925900000000001 0.770495 1.0000\n O O22 1.0 0.6740819999999998 0.292975 0.268975 1.0000\n O O23 1.0 0.32580899999999985 0.7070850000000002 0.7310299999999996 1.0000\n O O24 1.0 0.320801 0.207327 0.22952799999999993 1.0000\n O O25 1.0 0.054503999999999886 0.01860200000000014 0.7379679999999996 1.0000\n O O26 1.0 0.05548500000000001 0.518864 0.23793699999999993 1.0000\n O O27 1.0 0.944656 0.4811369999999999 0.762192 1.0000\n O O28 1.0 0.945359 0.9815 0.26191699999999996 1.0000\n Rf Rf1 1.0 0.10905212499999994 0.22339226500000012 0.5725785649999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4bdb5c3-acda-44a9-a77c-85929df12847", "mp_id": "mp-1028023", "action_prompt": "Insert a Gd atom in the line between atoms at indices 12 and 14, and the inserted atom must be 1.92 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg14W\n_chemical_formula_sum \"Y1 Mg14 W1\"\n_cell_length_a 6.39875587\n_cell_length_b 6.39875534\n_cell_length_c 10.17357779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17702073999999995 0.8385098699999998 0.125 1.0000\n Mg Mg2 1.0 0.16215842 0.83107871 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66149013 0.32297926 0.125 1.0000\n Mg Mg4 1.0 0.66892129 0.3378415799999999 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66149013 0.8385098699999998 0.125 1.0000\n Mg Mg6 1.0 0.66892129 0.83107871 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32889547 0.17110452999999998 0.3920024 1.0000\n Mg Mg8 1.0 0.32889547 0.17110452999999998 0.8579976 1.0000\n Mg Mg9 1.0 0.32889547 0.65779194 0.3920024 1.0000\n Mg Mg10 1.0 0.32889547 0.65779194 0.8579976 1.0000\n Mg Mg11 1.0 0.84220806 0.17110452999999998 0.3920024 1.0000\n Mg Mg12 1.0 0.84220806 0.17110452999999998 0.8579976 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36720732 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88279268 1.0000\n W W1 1.0 0.166667 0.333333 0.6249999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg14WGd\n_chemical_formula_sum \"Y1 Mg14 W1 Gd1\"\n_cell_length_a 6.39875587\n_cell_length_b 6.39875534\n_cell_length_c 10.17357779\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000267\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17702073999999995 0.8385098699999998 0.125 1.0000\n Mg Mg2 1.0 0.16215842 0.83107871 0.6249999999999999 1.0000\n Mg Mg3 1.0 0.66149013 0.32297926 0.125 1.0000\n Mg Mg4 1.0 0.66892129 0.3378415799999999 0.6249999999999999 1.0000\n Mg Mg5 1.0 0.66149013 0.8385098699999998 0.125 1.0000\n Mg Mg6 1.0 0.66892129 0.83107871 0.6249999999999999 1.0000\n Mg Mg7 1.0 0.32889547 0.17110452999999998 0.3920024 1.0000\n Mg Mg8 1.0 0.32889547 0.17110452999999998 0.8579976 1.0000\n Mg Mg9 1.0 0.32889547 0.65779194 0.3920024 1.0000\n Mg Mg10 1.0 0.32889547 0.65779194 0.8579976 1.0000\n Mg Mg11 1.0 0.84220806 0.17110452999999998 0.3920024 1.0000\n Mg Mg12 1.0 0.84220806 0.17110452999999998 0.8579976 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36720732 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88279268 1.0000\n W W1 1.0 0.166667 0.333333 0.6249999999999999 1.0000\n Gd Gd1 1.0 0.8369096491800001 0.46695532459 0.87280026276 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b33afc30-e46a-4ae0-ba3c-0b565b8b3fe4", "mp_id": "mp-680301", "action_prompt": "Insert a Yb atom in the line between atoms at indices 24 and 51, and the inserted atom must be 0.73 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural K24As8O32\n_chemical_formula_sum \"K24 As8 O32\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n", "output": "data_image0\n_chemical_formula_structural K24As8O32Yb\n_chemical_formula_sum \"K24 As8 O32 Yb1\"\n_cell_length_a 8.27960089\n_cell_length_b 8.27960089\n_cell_length_c 16.89061602\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.24265916000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.60584 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.8524414399999997 1.0000\n K K3 1.0 0.0 0.0 0.39416 1.0000\n K K4 1.0 0.4999999999999999 0.0 0.8880761199999999 1.0000\n K K5 1.0 0.71648744 0.20786892 0.4999999999999998 1.0000\n K K6 1.0 0.4999999999999999 0.0 0.35244143999999983 1.0000\n K K7 1.0 0.21961067 0.21961067 0.75 1.0000\n K K8 1.0 0.78038933 0.78038933 0.75 1.0000\n K K9 1.0 0.0 0.4999999999999999 0.14755856 1.0000\n K K10 1.0 0.79213108 0.28351256 0.0 1.0000\n K K11 1.0 0.4999999999999999 0.0 0.11192387999999996 1.0000\n K K12 1.0 0.4999999999999999 0.4999999999999999 0.36648 1.0000\n K K13 1.0 0.0 0.4999999999999999 0.38807611999999997 1.0000\n K K14 1.0 0.4999999999999999 0.4999999999999999 0.13351999999999994 1.0000\n K K15 1.0 0.4999999999999999 0.0 0.64755856 1.0000\n K K16 1.0 0.0 0.0 0.89416 1.0000\n K K17 1.0 0.21961067 0.21961067 0.24999999999999994 1.0000\n K K18 1.0 0.0 0.4999999999999999 0.61192388 1.0000\n K K19 1.0 0.4999999999999999 0.4999999999999999 0.8664799999999997 1.0000\n K K20 1.0 0.78038933 0.78038933 0.24999999999999994 1.0000\n K K21 1.0 0.28351256 0.79213108 0.4999999999999998 1.0000\n K K22 1.0 0.4999999999999999 0.4999999999999999 0.63352 1.0000\n K K23 1.0 0.0 0.0 0.10584 1.0000\n K K24 1.0 0.20786892 0.71648744 0.0 1.0000\n As As1 1.0 0.23973448 0.28224234 0.4999999999999998 1.0000\n As As2 1.0 0.7602655199999999 0.71775766 0.4999999999999998 1.0000\n As As3 1.0 0.26891754 0.73108246 0.24999999999999994 1.0000\n As As4 1.0 0.26891754 0.73108246 0.75 1.0000\n As As5 1.0 0.73108246 0.26891754 0.75 1.0000\n As As6 1.0 0.73108246 0.26891754 0.24999999999999994 1.0000\n As As7 1.0 0.7177576599999996 0.76026552 0.0 1.0000\n As As8 1.0 0.28224234 0.23973448 0.0 1.0000\n O O1 1.0 0.22632635 0.52653304 0.2627688599999998 1.0000\n O O2 1.0 0.79398134 0.17318264 0.66805724 1.0000\n O O3 1.0 0.19921610000000003 0.31396247 0.08303675999999996 1.0000\n O O4 1.0 0.52653304 0.22632635 0.23723114 1.0000\n O O5 1.0 0.48775252 0.28496561 0.0 1.0000\n O O6 1.0 0.17318264 0.79398134 0.16805724 1.0000\n O O7 1.0 0.2060186599999999 0.82681736 0.33194275999999995 1.0000\n O O8 1.0 0.2060186599999999 0.82681736 0.66805724 1.0000\n O O9 1.0 0.7736736499999997 0.47346696 0.73723114 1.0000\n O O10 1.0 0.03228724 0.2422462 0.4999999999999998 1.0000\n O O11 1.0 0.51224748 0.71503439 0.0 1.0000\n O O12 1.0 0.8268173599999996 0.20601866 0.16805724 1.0000\n O O13 1.0 0.71503439 0.51224748 0.4999999999999998 1.0000\n O O14 1.0 0.8007839 0.68603753 0.9169632399999996 1.0000\n O O15 1.0 0.96771276 0.7577538 0.4999999999999998 1.0000\n O O16 1.0 0.68603753 0.8007839 0.58303676 1.0000\n O O17 1.0 0.3139624699999998 0.1992161 0.41696324 1.0000\n O O18 1.0 0.8268173599999996 0.20601866 0.8319427599999999 1.0000\n O O19 1.0 0.19921610000000003 0.31396247 0.9169632399999996 1.0000\n O O20 1.0 0.28496561 0.48775252 0.4999999999999998 1.0000\n O O21 1.0 0.22632635 0.52653304 0.73723114 1.0000\n O O22 1.0 0.3139624699999998 0.1992161 0.58303676 1.0000\n O O23 1.0 0.52653304 0.22632635 0.7627688599999998 1.0000\n O O24 1.0 0.8007839 0.68603753 0.08303675999999996 1.0000\n O O25 1.0 0.7577537999999997 0.96771276 0.0 1.0000\n O O26 1.0 0.7736736499999997 0.47346696 0.2627688599999998 1.0000\n O O27 1.0 0.17318264 0.79398134 0.8319427599999999 1.0000\n O O28 1.0 0.4734669599999998 0.77367365 0.23723114 1.0000\n O O29 1.0 0.24224619999999997 0.03228724 0.0 1.0000\n O O30 1.0 0.79398134 0.17318264 0.33194275999999995 1.0000\n O O31 1.0 0.4734669599999998 0.77367365 0.7627688599999998 1.0000\n O O32 1.0 0.68603753 0.8007839 0.41696324 1.0000\n Yb Yb1 1.0 0.2591838659 0.37061171740000004 0.4999999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d89b053-6ef4-4505-9b6d-fff2591e8fa8", "mp_id": "mp-1247343", "action_prompt": "Insert a Cn atom in the line between atoms at indices 17 and 14, and the inserted atom must be 4.19 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Ti4N12\n_chemical_formula_sum \"Ca10 Ti4 N12\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Ti4N12Cn\n_chemical_formula_sum \"Ca10 Ti4 N12 Cn1\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n Cn Cn1 1.0 0.9004940599999998 0.9471481380000001 0.44878675000000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa5046f1-d32d-4135-a777-0764cd9111d5", "mp_id": "mp-1221251", "action_prompt": "Insert a Mn atom in the line between atoms at indices 3 and 24, and the inserted atom must be 1.56 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4NiAg2S8N5O12\n_chemical_formula_sum \"Na4 Ni1 Ag2 S8 N5 O12\"\n_cell_length_a 10.28224903\n_cell_length_b 10.282249029999997\n_cell_length_c 10.28224903\n_cell_angle_alpha 94.8151889\n_cell_angle_beta 94.8151889\n_cell_angle_gamma 146.31671846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.3268329999999998 0.7860089999999998 0.11324100000000001 1.0000\n Na Na2 1.0 0.672767 0.21359200000000006 0.8867590000000002 1.0000\n Na Na3 1.0 0.786009 0.672767 0.45917600000000003 1.0000\n Na Na4 1.0 0.21359199999999992 0.32683299999999993 0.540824 1.0000\n Ni Ni1 1.0 0.9509909999999998 0.9509909999999999 0.0 1.0000\n Ag Ag1 1.0 0.25002199999999997 0.750022 0.49999999999999994 1.0000\n Ag Ag2 1.0 0.750022 0.250022 0.49999999999999994 1.0000\n S S1 1.0 0.08337700000000013 0.6197730000000001 0.7028430000000001 1.0000\n S S2 1.0 0.9169289999999999 0.380534 0.297157 1.0000\n S S3 1.0 0.6197729999999998 0.9169289999999999 0.536395 1.0000\n S S4 1.0 0.380534 0.08337700000000003 0.4636050000000001 1.0000\n S S5 1.0 0.23433599999999993 0.591259 0.825577 1.0000\n S S6 1.0 0.7656819999999998 0.408759 0.174423 1.0000\n S S7 1.0 0.5912589999999999 0.765682 0.356923 1.0000\n S S8 1.0 0.40875899999999993 0.234336 0.643077 1.0000\n N N1 1.0 0.6733239999999998 0.673324 0.0 1.0000\n N N2 1.0 0.031227000000000203 0.8673770000000002 0.9078230000000003 1.0000\n N N3 1.0 0.9595549999999999 0.123404 0.09217700000000001 1.0000\n N N4 1.0 0.8673769999999998 0.9595549999999999 0.83615 1.0000\n N N5 1.0 0.12340400000000001 0.03122700000000003 0.16385000000000005 1.0000\n O O1 1.0 0.2511709999999998 0.48862199999999995 0.7392280000000001 1.0000\n O O2 1.0 0.7493939999999999 0.511944 0.260772 1.0000\n O O3 1.0 0.4886219999999999 0.7493939999999999 0.23745 1.0000\n O O4 1.0 0.511944 0.25117100000000003 0.76255 1.0000\n O O5 1.0 0.4712119999999998 0.8460109999999998 0.9079280000000001 1.0000\n O O6 1.0 0.938082 0.563284 0.092072 1.0000\n O O7 1.0 0.8460109999999996 0.9380819999999999 0.37479900000000005 1.0000\n O O8 1.0 0.563284 0.471212 0.625201 1.0000\n O O9 1.0 0.52886 0.15409 0.092145 1.0000\n O O10 1.0 0.06194399999999992 0.43671399999999994 0.907855 1.0000\n O O11 1.0 0.1540900000000001 0.06194400000000011 0.6252300000000002 1.0000\n O O12 1.0 0.436714 0.52886 0.3747700000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4NiAg2S8N5O12Mn\n_chemical_formula_sum \"Na4 Ni1 Ag2 S8 N5 O12 Mn1\"\n_cell_length_a 10.28224903\n_cell_length_b 10.282249029999997\n_cell_length_c 10.28224903\n_cell_angle_alpha 94.8151889\n_cell_angle_beta 94.8151889\n_cell_angle_gamma 146.31671846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.3268329999999998 0.7860089999999998 0.11324100000000001 1.0000\n Na Na2 1.0 0.672767 0.21359200000000006 0.8867590000000002 1.0000\n Na Na3 1.0 0.786009 0.672767 0.45917600000000003 1.0000\n Na Na4 1.0 0.21359199999999992 0.32683299999999993 0.540824 1.0000\n Ni Ni1 1.0 0.9509909999999998 0.9509909999999999 0.0 1.0000\n Ag Ag1 1.0 0.25002199999999997 0.750022 0.49999999999999994 1.0000\n Ag Ag2 1.0 0.750022 0.250022 0.49999999999999994 1.0000\n S S1 1.0 0.08337700000000013 0.6197730000000001 0.7028430000000001 1.0000\n S S2 1.0 0.9169289999999999 0.380534 0.297157 1.0000\n S S3 1.0 0.6197729999999998 0.9169289999999999 0.536395 1.0000\n S S4 1.0 0.380534 0.08337700000000003 0.4636050000000001 1.0000\n S S5 1.0 0.23433599999999993 0.591259 0.825577 1.0000\n S S6 1.0 0.7656819999999998 0.408759 0.174423 1.0000\n S S7 1.0 0.5912589999999999 0.765682 0.356923 1.0000\n S S8 1.0 0.40875899999999993 0.234336 0.643077 1.0000\n N N1 1.0 0.6733239999999998 0.673324 0.0 1.0000\n N N2 1.0 0.031227000000000203 0.8673770000000002 0.9078230000000003 1.0000\n N N3 1.0 0.9595549999999999 0.123404 0.09217700000000001 1.0000\n N N4 1.0 0.8673769999999998 0.9595549999999999 0.83615 1.0000\n N N5 1.0 0.12340400000000001 0.03122700000000003 0.16385000000000005 1.0000\n O O1 1.0 0.2511709999999998 0.48862199999999995 0.7392280000000001 1.0000\n O O2 1.0 0.7493939999999999 0.511944 0.260772 1.0000\n O O3 1.0 0.4886219999999999 0.7493939999999999 0.23745 1.0000\n O O4 1.0 0.511944 0.25117100000000003 0.76255 1.0000\n O O5 1.0 0.4712119999999998 0.8460109999999998 0.9079280000000001 1.0000\n O O6 1.0 0.938082 0.563284 0.092072 1.0000\n O O7 1.0 0.8460109999999996 0.9380819999999999 0.37479900000000005 1.0000\n O O8 1.0 0.563284 0.471212 0.625201 1.0000\n O O9 1.0 0.52886 0.15409 0.092145 1.0000\n O O10 1.0 0.06194399999999992 0.43671399999999994 0.907855 1.0000\n O O11 1.0 0.1540900000000001 0.06194400000000011 0.6252300000000002 1.0000\n O O12 1.0 0.436714 0.52886 0.3747700000000001 1.0000\n Mn Mn1 1.0 0.30066756 0.502315164 0.6649051520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f328d98-2962-45b8-90f3-10485f491003", "mp_id": "mp-768784", "action_prompt": "Insert a Mo atom in the line between atoms at indices 19 and 46, and the inserted atom must be 1.62 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li24Mn5Cr7O36\n_chemical_formula_sum \"Li24 Mn5 Cr7 O36\"\n_cell_length_a 5.004966\n_cell_length_b 9.74726665\n_cell_length_c 13.310921080000002\n_cell_angle_alpha 97.17720346\n_cell_angle_beta 100.57243927\n_cell_angle_gamma 94.48296735000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16578499999999996 0.9993480000000001 0.8331690000000002 1.0000\n Li Li2 1.0 0.04552999999999998 0.000830999999999995 0.61256 1.0000\n Li Li3 1.0 0.999842 0.7502989999999999 0.24990400000000002 1.0000\n Li Li4 1.0 0.33334300000000017 0.750404 0.9159090000000003 1.0000\n Li Li5 1.0 0.04649300000000002 0.50107 0.11252600000000004 1.0000\n Li Li6 1.0 0.381483 0.498925 0.780225 1.0000\n Li Li7 1.0 0.16429800000000003 0.500154 0.333286 1.0000\n Li Li8 1.0 0.49825800000000003 0.5002 0.9991160000000002 1.0000\n Li Li9 1.0 0.286441 0.500011 0.5538900000000001 1.0000\n Li Li10 1.0 0.33483 0.24996199999999996 0.416662 1.0000\n Li Li11 1.0 0.496226 0.9998699999999998 0.5000300000000001 1.0000\n Li Li12 1.0 0.284726 0.998584 0.05423900000000001 1.0000\n Li Li13 1.0 0.6199940000000003 0.0006080000000000284 0.7227150000000001 1.0000\n Li Li14 1.0 0.38422100000000003 0.001494000000000008 0.279739 1.0000\n Li Li15 1.0 0.715275 0.9994659999999997 0.944266 1.0000\n Li Li16 1.0 0.6683729999999999 0.7496489999999997 0.583133 1.0000\n Li Li17 1.0 0.7174369999999999 0.500762 0.44676300000000013 1.0000\n Li Li18 1.0 0.835491 0.49984699999999993 0.666856 1.0000\n Li Li19 1.0 0.617567 0.499315 0.22068300000000002 1.0000\n Li Li20 1.0 0.951827 0.49996199999999996 0.886523 1.0000\n Li Li21 1.0 0.668416 0.2498 0.083934 1.0000\n Li Li22 1.0 0.8366100000000001 0.000495000000000002 0.165939 1.0000\n Li Li23 1.0 0.0004960000000000014 0.250418 0.750994 1.0000\n Li Li24 1.0 0.949195 0.9989729999999999 0.386963 1.0000\n Mn Mn1 1.0 0.10803399999999998 0.748565 0.471809 1.0000\n Mn Mn2 1.0 0.22212900000000002 0.24970299999999995 0.195356 1.0000\n Mn Mn3 1.0 0.557971 0.251444 0.861495 1.0000\n Mn Mn4 1.0 0.7790659999999999 0.7513659999999999 0.8058830000000001 1.0000\n Mn Mn5 1.0 0.774476 0.24871299999999993 0.304538 1.0000\n Cr Cr1 1.0 0.11445399999999999 0.25011199999999995 0.974761 1.0000\n Cr Cr2 1.0 0.22775899999999996 0.7496559999999999 0.693208 1.0000\n Cr Cr3 1.0 0.44205800000000006 0.25051099999999993 0.6416590000000001 1.0000\n Cr Cr4 1.0 0.443471 0.7497019999999999 0.141068 1.0000\n Cr Cr5 1.0 0.5576169999999999 0.7507879999999998 0.363359 1.0000\n Cr Cr6 1.0 0.893221 0.249727 0.52508 1.0000\n Cr Cr7 1.0 0.8884020000000001 0.7496699999999998 0.025247000000000002 1.0000\n O O1 1.0 0.0009079999999999283 0.862021 0.927518 1.0000\n O O2 1.0 0.06940100000000014 0.6366080000000001 0.7841800000000002 1.0000\n O O3 1.0 0.996412 0.3608009999999999 0.42786600000000014 1.0000\n O O4 1.0 0.152146 0.36276699999999995 0.642067 1.0000\n O O5 1.0 0.26629499999999984 0.3651909999999999 0.880853 1.0000\n O O6 1.0 0.32875499999999996 0.861243 0.595792 1.0000\n O O7 1.0 0.07101400000000001 0.13653699999999996 0.285454 1.0000\n O O8 1.0 0.182141 0.13729499999999994 0.524293 1.0000\n O O9 1.0 0.3994260000000002 0.136953 0.9505540000000001 1.0000\n O O10 1.0 0.14907999999999996 0.8622019999999999 0.142291 1.0000\n O O11 1.0 0.257649 0.8638989999999999 0.3823460000000001 1.0000\n O O12 1.0 0.48120099999999993 0.863203 0.811071 1.0000\n O O13 1.0 0.335377 0.13888599999999998 0.738268 1.0000\n O O14 1.0 0.183523 0.637547 0.024360000000000007 1.0000\n O O15 1.0 0.4022609999999999 0.6360059999999998 0.4515520000000001 1.0000\n O O16 1.0 0.520896 0.638617 0.691371 1.0000\n O O17 1.0 0.3376859999999999 0.6378039999999999 0.238768 1.0000\n O O18 1.0 0.6664510000000001 0.638826 0.9028270000000002 1.0000\n O O19 1.0 0.330465 0.361464 0.096291 1.0000\n O O20 1.0 0.670253 0.362279 0.7639950000000001 1.0000\n O O21 1.0 0.475668 0.361568 0.309906 1.0000\n O O22 1.0 0.6001660000000001 0.3645579999999999 0.5492140000000001 1.0000\n O O23 1.0 0.811523 0.361479 0.975297 1.0000\n O O24 1.0 0.664397 0.862139 0.264186 1.0000\n O O25 1.0 0.523842 0.13879599999999997 0.18974 1.0000\n O O26 1.0 0.73238 0.135535 0.616449 1.0000\n O O27 1.0 0.855717 0.138053 0.856819 1.0000\n O O28 1.0 0.602562 0.8645109999999999 0.049527000000000015 1.0000\n O O29 1.0 0.808754 0.861496 0.47611800000000004 1.0000\n O O30 1.0 0.929702 0.863681 0.714863 1.0000\n O O31 1.0 0.663135 0.137169 0.401467 1.0000\n O O32 1.0 0.731657 0.634903 0.117211 1.0000\n O O33 1.0 0.8615480000000002 0.6376829999999999 0.3570790000000001 1.0000\n O O34 1.0 0.996181 0.636698 0.568842 1.0000\n O O35 1.0 0.9287059999999999 0.363527 0.21468900000000005 1.0000\n O O36 1.0 0.0019059999999999928 0.137652 0.073388 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li24Mn5Cr7O36Mo\n_chemical_formula_sum \"Li24 Mn5 Cr7 O36 Mo1\"\n_cell_length_a 5.004966\n_cell_length_b 9.74726665\n_cell_length_c 13.310921080000002\n_cell_angle_alpha 97.17720346\n_cell_angle_beta 100.57243927\n_cell_angle_gamma 94.48296735000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16578499999999996 0.9993480000000001 0.8331690000000002 1.0000\n Li Li2 1.0 0.04552999999999998 0.000830999999999995 0.61256 1.0000\n Li Li3 1.0 0.999842 0.7502989999999999 0.24990400000000002 1.0000\n Li Li4 1.0 0.33334300000000017 0.750404 0.9159090000000003 1.0000\n Li Li5 1.0 0.04649300000000002 0.50107 0.11252600000000004 1.0000\n Li Li6 1.0 0.381483 0.498925 0.780225 1.0000\n Li Li7 1.0 0.16429800000000003 0.500154 0.333286 1.0000\n Li Li8 1.0 0.49825800000000003 0.5002 0.9991160000000002 1.0000\n Li Li9 1.0 0.286441 0.500011 0.5538900000000001 1.0000\n Li Li10 1.0 0.33483 0.24996199999999996 0.416662 1.0000\n Li Li11 1.0 0.496226 0.9998699999999998 0.5000300000000001 1.0000\n Li Li12 1.0 0.284726 0.998584 0.05423900000000001 1.0000\n Li Li13 1.0 0.6199940000000003 0.0006080000000000284 0.7227150000000001 1.0000\n Li Li14 1.0 0.38422100000000003 0.001494000000000008 0.279739 1.0000\n Li Li15 1.0 0.715275 0.9994659999999997 0.944266 1.0000\n Li Li16 1.0 0.6683729999999999 0.7496489999999997 0.583133 1.0000\n Li Li17 1.0 0.7174369999999999 0.500762 0.44676300000000013 1.0000\n Li Li18 1.0 0.835491 0.49984699999999993 0.666856 1.0000\n Li Li19 1.0 0.617567 0.499315 0.22068300000000002 1.0000\n Li Li20 1.0 0.951827 0.49996199999999996 0.886523 1.0000\n Li Li21 1.0 0.668416 0.2498 0.083934 1.0000\n Li Li22 1.0 0.8366100000000001 0.000495000000000002 0.165939 1.0000\n Li Li23 1.0 0.0004960000000000014 0.250418 0.750994 1.0000\n Li Li24 1.0 0.949195 0.9989729999999999 0.386963 1.0000\n Mn Mn1 1.0 0.10803399999999998 0.748565 0.471809 1.0000\n Mn Mn2 1.0 0.22212900000000002 0.24970299999999995 0.195356 1.0000\n Mn Mn3 1.0 0.557971 0.251444 0.861495 1.0000\n Mn Mn4 1.0 0.7790659999999999 0.7513659999999999 0.8058830000000001 1.0000\n Mn Mn5 1.0 0.774476 0.24871299999999993 0.304538 1.0000\n Cr Cr1 1.0 0.11445399999999999 0.25011199999999995 0.974761 1.0000\n Cr Cr2 1.0 0.22775899999999996 0.7496559999999999 0.693208 1.0000\n Cr Cr3 1.0 0.44205800000000006 0.25051099999999993 0.6416590000000001 1.0000\n Cr Cr4 1.0 0.443471 0.7497019999999999 0.141068 1.0000\n Cr Cr5 1.0 0.5576169999999999 0.7507879999999998 0.363359 1.0000\n Cr Cr6 1.0 0.893221 0.249727 0.52508 1.0000\n Cr Cr7 1.0 0.8884020000000001 0.7496699999999998 0.025247000000000002 1.0000\n O O1 1.0 0.0009079999999999283 0.862021 0.927518 1.0000\n O O2 1.0 0.06940100000000014 0.6366080000000001 0.7841800000000002 1.0000\n O O3 1.0 0.996412 0.3608009999999999 0.42786600000000014 1.0000\n O O4 1.0 0.152146 0.36276699999999995 0.642067 1.0000\n O O5 1.0 0.26629499999999984 0.3651909999999999 0.880853 1.0000\n O O6 1.0 0.32875499999999996 0.861243 0.595792 1.0000\n O O7 1.0 0.07101400000000001 0.13653699999999996 0.285454 1.0000\n O O8 1.0 0.182141 0.13729499999999994 0.524293 1.0000\n O O9 1.0 0.3994260000000002 0.136953 0.9505540000000001 1.0000\n O O10 1.0 0.14907999999999996 0.8622019999999999 0.142291 1.0000\n O O11 1.0 0.257649 0.8638989999999999 0.3823460000000001 1.0000\n O O12 1.0 0.48120099999999993 0.863203 0.811071 1.0000\n O O13 1.0 0.335377 0.13888599999999998 0.738268 1.0000\n O O14 1.0 0.183523 0.637547 0.024360000000000007 1.0000\n O O15 1.0 0.4022609999999999 0.6360059999999998 0.4515520000000001 1.0000\n O O16 1.0 0.520896 0.638617 0.691371 1.0000\n O O17 1.0 0.3376859999999999 0.6378039999999999 0.238768 1.0000\n O O18 1.0 0.6664510000000001 0.638826 0.9028270000000002 1.0000\n O O19 1.0 0.330465 0.361464 0.096291 1.0000\n O O20 1.0 0.670253 0.362279 0.7639950000000001 1.0000\n O O21 1.0 0.475668 0.361568 0.309906 1.0000\n O O22 1.0 0.6001660000000001 0.3645579999999999 0.5492140000000001 1.0000\n O O23 1.0 0.811523 0.361479 0.975297 1.0000\n O O24 1.0 0.664397 0.862139 0.264186 1.0000\n O O25 1.0 0.523842 0.13879599999999997 0.18974 1.0000\n O O26 1.0 0.73238 0.135535 0.616449 1.0000\n O O27 1.0 0.855717 0.138053 0.856819 1.0000\n O O28 1.0 0.602562 0.8645109999999999 0.049527000000000015 1.0000\n O O29 1.0 0.808754 0.861496 0.47611800000000004 1.0000\n O O30 1.0 0.929702 0.863681 0.714863 1.0000\n O O31 1.0 0.663135 0.137169 0.401467 1.0000\n O O32 1.0 0.731657 0.634903 0.117211 1.0000\n O O33 1.0 0.8615480000000002 0.6376829999999999 0.3570790000000001 1.0000\n O O34 1.0 0.996181 0.636698 0.568842 1.0000\n O O35 1.0 0.9287059999999999 0.363527 0.21468900000000005 1.0000\n O O36 1.0 0.0019059999999999928 0.137652 0.073388 1.0000\n Mo Mo1 1.0 0.81646229 0.5709297149999999 0.788208485 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f80bf453-cd65-49da-83f8-ff2872709e10", "mp_id": "mp-1209619", "action_prompt": "Insert a Lu atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3BiF6\n_chemical_formula_sum \"Rb3 Bi1 F6\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3BiF6Lu\n_chemical_formula_sum \"Rb3 Bi1 F6 Lu1\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n Lu Lu1 1.0 0.18730724 0.08191272000000001 0.8932548 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "93fd5957-fab2-4c29-8638-cbb0ef92dda6", "mp_id": "mp-770612", "action_prompt": "Insert a Nh atom in the line between atoms at indices 48 and 51, and the inserted atom must be 4.43 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Cr4H32S4O28\n_chemical_formula_sum \"Li16 Cr4 H32 S4 O28\"\n_cell_length_a 13.15412\n_cell_length_b 5.357776\n_cell_length_c 10.54289254\n_cell_angle_alpha 74.92902081\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.698355 0.9869769999999999 0.759205 1.0000\n Li Li2 1.0 0.04901200000000002 0.7484879999999999 0.9920600000000003 1.0000\n Li Li3 1.0 0.2802700000000001 0.7512899999999998 0.9777090000000002 1.0000\n Li Li4 1.0 0.801645 0.9869769999999998 0.259205 1.0000\n Li Li5 1.0 0.45098800000000006 0.748488 0.49206 1.0000\n Li Li6 1.0 0.21973 0.7512899999999998 0.4777090000000001 1.0000\n Li Li7 1.0 0.7832210000000002 0.501732 0.777698 1.0000\n Li Li8 1.0 0.28322100000000006 0.49826799999999993 0.7223020000000001 1.0000\n Li Li9 1.0 0.7167790000000003 0.5017319999999998 0.27769800000000006 1.0000\n Li Li10 1.0 0.216779 0.49826799999999993 0.222302 1.0000\n Li Li11 1.0 0.7802700000000004 0.24870999999999996 0.522291 1.0000\n Li Li12 1.0 0.5490120000000001 0.251512 0.50794 1.0000\n Li Li13 1.0 0.198355 0.01302300000000001 0.7407950000000001 1.0000\n Li Li14 1.0 0.7197300000000001 0.24870999999999993 0.022291 1.0000\n Li Li15 1.0 0.9509880000000003 0.251512 0.00794 1.0000\n Li Li16 1.0 0.30164500000000005 0.01302299999999999 0.240795 1.0000\n Cr Cr1 1.0 0.685751 0.750320999999999 0.5165980000000001 1.0000\n Cr Cr2 1.0 0.814249 0.7503209999999999 0.016598 1.0000\n Cr Cr3 1.0 0.185751 0.24967899999999987 0.9834020000000001 1.0000\n Cr Cr4 1.0 0.3142490000000001 0.24967899999999996 0.483402 1.0000\n H H1 1.0 0.3581930000000001 0.864136 0.670841 1.0000\n H H2 1.0 0.45925400000000016 0.785263 0.853444 1.0000\n H H3 1.0 0.9316110000000003 0.748604 0.820447 1.0000\n H H4 1.0 0.858391 0.854314 0.620526 1.0000\n H H5 1.0 0.637547 0.6654929999999998 0.937931 1.0000\n H H6 1.0 0.5406540000000001 0.766492 0.685957 1.0000\n H H7 1.0 0.119417 0.6043440000000001 0.80412 1.0000\n H H8 1.0 0.141807 0.864136 0.17084100000000002 1.0000\n H H9 1.0 0.040746 0.7852629999999997 0.35344400000000004 1.0000\n H H10 1.0 0.568389 0.748604 0.320447 1.0000\n H H11 1.0 0.641609 0.854314 0.12052600000000001 1.0000\n H H12 1.0 0.461437 0.4802069999999995 0.860699 1.0000\n H H13 1.0 0.862453 0.665493 0.437931 1.0000\n H H14 1.0 0.9593460000000004 0.766492 0.185957 1.0000\n H H15 1.0 0.9614370000000001 0.5197930000000001 0.639301 1.0000\n H H16 1.0 0.619417 0.395656 0.69588 1.0000\n H H17 1.0 0.380583 0.6043439999999998 0.30412 1.0000\n H H18 1.0 0.038563000000000014 0.48020699999999994 0.36069900000000005 1.0000\n H H19 1.0 0.04065400000000001 0.23350799999999994 0.814043 1.0000\n H H20 1.0 0.137547 0.33450699999999983 0.5620690000000002 1.0000\n H H21 1.0 0.5385630000000001 0.5197929999999998 0.13930100000000004 1.0000\n H H22 1.0 0.358391 0.145686 0.879474 1.0000\n H H23 1.0 0.43161100000000013 0.251396 0.679553 1.0000\n H H24 1.0 0.9592540000000003 0.21473699999999998 0.646556 1.0000\n H H25 1.0 0.8581930000000003 0.13586399999999993 0.8291590000000001 1.0000\n H H26 1.0 0.8805830000000003 0.39565599999999995 0.19588 1.0000\n H H27 1.0 0.459346 0.23350799999999994 0.314043 1.0000\n H H28 1.0 0.362453 0.334507 0.062069000000000006 1.0000\n H H29 1.0 0.141609 0.145686 0.379474 1.0000\n H H30 1.0 0.068389 0.25139599999999995 0.179553 1.0000\n H H31 1.0 0.540746 0.21473699999999998 0.14655600000000002 1.0000\n H H32 1.0 0.6418070000000001 0.135864 0.329159 1.0000\n S S1 1.0 0.026390000000000007 0.9057769999999999 0.595391 1.0000\n S S2 1.0 0.4736100000000001 0.9057769999999999 0.09539100000000003 1.0000\n S S3 1.0 0.52639 0.0942229999999999 0.9046090000000001 1.0000\n S S4 1.0 0.97361 0.09422300000000003 0.404609 1.0000\n O O1 1.0 0.30262000000000006 0.8922359999999999 0.606996 1.0000\n O O2 1.0 0.575961 0.887534 0.614173 1.0000\n O O3 1.0 0.7849460000000004 0.868363 0.636322 1.0000\n O O4 1.0 0.705028 0.6190929999999998 0.913721 1.0000\n O O5 1.0 0.9184080000000003 0.6252329999999998 0.9050810000000001 1.0000\n O O6 1.0 0.4208710000000001 0.6422329999999998 0.829035 1.0000\n O O7 1.0 0.180651 0.6095549999999998 0.855262 1.0000\n O O8 1.0 0.19738 0.8922359999999999 0.106996 1.0000\n O O9 1.0 0.9240390000000002 0.887534 0.114173 1.0000\n O O10 1.0 0.715054 0.868363 0.136322 1.0000\n O O11 1.0 0.794972 0.619093 0.4137210000000001 1.0000\n O O12 1.0 0.5815920000000001 0.6252329999999999 0.405081 1.0000\n O O13 1.0 0.07912900000000003 0.642233 0.329035 1.0000\n O O14 1.0 0.3193490000000001 0.6095549999999998 0.3552620000000001 1.0000\n O O15 1.0 0.6806510000000001 0.3904449999999999 0.644738 1.0000\n O O16 1.0 0.9208710000000003 0.35776699999999995 0.670965 1.0000\n O O17 1.0 0.418408 0.3747669999999999 0.5949190000000001 1.0000\n O O18 1.0 0.205028 0.38090699999999994 0.586279 1.0000\n O O19 1.0 0.28494600000000003 0.131637 0.863678 1.0000\n O O20 1.0 0.075961 0.11246599999999997 0.885827 1.0000\n O O21 1.0 0.8026200000000003 0.107764 0.893004 1.0000\n O O22 1.0 0.8193490000000003 0.390445 0.144738 1.0000\n O O23 1.0 0.579129 0.3577669999999999 0.170965 1.0000\n O O24 1.0 0.08159200000000004 0.37476699999999996 0.094919 1.0000\n O O25 1.0 0.29497200000000007 0.38090699999999994 0.086279 1.0000\n O O26 1.0 0.215054 0.13163699999999995 0.36367800000000006 1.0000\n O O27 1.0 0.424039 0.11246599999999997 0.385827 1.0000\n O O28 1.0 0.6973800000000001 0.10776399999999983 0.3930040000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Cr4H32S4O28Nh\n_chemical_formula_sum \"Li16 Cr4 H32 S4 O28 Nh1\"\n_cell_length_a 13.15412\n_cell_length_b 5.357776\n_cell_length_c 10.54289254\n_cell_angle_alpha 74.92902081\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.698355 0.9869769999999999 0.759205 1.0000\n Li Li2 1.0 0.04901200000000002 0.7484879999999999 0.9920600000000003 1.0000\n Li Li3 1.0 0.2802700000000001 0.7512899999999998 0.9777090000000002 1.0000\n Li Li4 1.0 0.801645 0.9869769999999998 0.259205 1.0000\n Li Li5 1.0 0.45098800000000006 0.748488 0.49206 1.0000\n Li Li6 1.0 0.21973 0.7512899999999998 0.4777090000000001 1.0000\n Li Li7 1.0 0.7832210000000002 0.501732 0.777698 1.0000\n Li Li8 1.0 0.28322100000000006 0.49826799999999993 0.7223020000000001 1.0000\n Li Li9 1.0 0.7167790000000003 0.5017319999999998 0.27769800000000006 1.0000\n Li Li10 1.0 0.216779 0.49826799999999993 0.222302 1.0000\n Li Li11 1.0 0.7802700000000004 0.24870999999999996 0.522291 1.0000\n Li Li12 1.0 0.5490120000000001 0.251512 0.50794 1.0000\n Li Li13 1.0 0.198355 0.01302300000000001 0.7407950000000001 1.0000\n Li Li14 1.0 0.7197300000000001 0.24870999999999993 0.022291 1.0000\n Li Li15 1.0 0.9509880000000003 0.251512 0.00794 1.0000\n Li Li16 1.0 0.30164500000000005 0.01302299999999999 0.240795 1.0000\n Cr Cr1 1.0 0.685751 0.750320999999999 0.5165980000000001 1.0000\n Cr Cr2 1.0 0.814249 0.7503209999999999 0.016598 1.0000\n Cr Cr3 1.0 0.185751 0.24967899999999987 0.9834020000000001 1.0000\n Cr Cr4 1.0 0.3142490000000001 0.24967899999999996 0.483402 1.0000\n H H1 1.0 0.3581930000000001 0.864136 0.670841 1.0000\n H H2 1.0 0.45925400000000016 0.785263 0.853444 1.0000\n H H3 1.0 0.9316110000000003 0.748604 0.820447 1.0000\n H H4 1.0 0.858391 0.854314 0.620526 1.0000\n H H5 1.0 0.637547 0.6654929999999998 0.937931 1.0000\n H H6 1.0 0.5406540000000001 0.766492 0.685957 1.0000\n H H7 1.0 0.119417 0.6043440000000001 0.80412 1.0000\n H H8 1.0 0.141807 0.864136 0.17084100000000002 1.0000\n H H9 1.0 0.040746 0.7852629999999997 0.35344400000000004 1.0000\n H H10 1.0 0.568389 0.748604 0.320447 1.0000\n H H11 1.0 0.641609 0.854314 0.12052600000000001 1.0000\n H H12 1.0 0.461437 0.4802069999999995 0.860699 1.0000\n H H13 1.0 0.862453 0.665493 0.437931 1.0000\n H H14 1.0 0.9593460000000004 0.766492 0.185957 1.0000\n H H15 1.0 0.9614370000000001 0.5197930000000001 0.639301 1.0000\n H H16 1.0 0.619417 0.395656 0.69588 1.0000\n H H17 1.0 0.380583 0.6043439999999998 0.30412 1.0000\n H H18 1.0 0.038563000000000014 0.48020699999999994 0.36069900000000005 1.0000\n H H19 1.0 0.04065400000000001 0.23350799999999994 0.814043 1.0000\n H H20 1.0 0.137547 0.33450699999999983 0.5620690000000002 1.0000\n H H21 1.0 0.5385630000000001 0.5197929999999998 0.13930100000000004 1.0000\n H H22 1.0 0.358391 0.145686 0.879474 1.0000\n H H23 1.0 0.43161100000000013 0.251396 0.679553 1.0000\n H H24 1.0 0.9592540000000003 0.21473699999999998 0.646556 1.0000\n H H25 1.0 0.8581930000000003 0.13586399999999993 0.8291590000000001 1.0000\n H H26 1.0 0.8805830000000003 0.39565599999999995 0.19588 1.0000\n H H27 1.0 0.459346 0.23350799999999994 0.314043 1.0000\n H H28 1.0 0.362453 0.334507 0.062069000000000006 1.0000\n H H29 1.0 0.141609 0.145686 0.379474 1.0000\n H H30 1.0 0.068389 0.25139599999999995 0.179553 1.0000\n H H31 1.0 0.540746 0.21473699999999998 0.14655600000000002 1.0000\n H H32 1.0 0.6418070000000001 0.135864 0.329159 1.0000\n S S1 1.0 0.026390000000000007 0.9057769999999999 0.595391 1.0000\n S S2 1.0 0.4736100000000001 0.9057769999999999 0.09539100000000003 1.0000\n S S3 1.0 0.52639 0.0942229999999999 0.9046090000000001 1.0000\n S S4 1.0 0.97361 0.09422300000000003 0.404609 1.0000\n O O1 1.0 0.30262000000000006 0.8922359999999999 0.606996 1.0000\n O O2 1.0 0.575961 0.887534 0.614173 1.0000\n O O3 1.0 0.7849460000000004 0.868363 0.636322 1.0000\n O O4 1.0 0.705028 0.6190929999999998 0.913721 1.0000\n O O5 1.0 0.9184080000000003 0.6252329999999998 0.9050810000000001 1.0000\n O O6 1.0 0.4208710000000001 0.6422329999999998 0.829035 1.0000\n O O7 1.0 0.180651 0.6095549999999998 0.855262 1.0000\n O O8 1.0 0.19738 0.8922359999999999 0.106996 1.0000\n O O9 1.0 0.9240390000000002 0.887534 0.114173 1.0000\n O O10 1.0 0.715054 0.868363 0.136322 1.0000\n O O11 1.0 0.794972 0.619093 0.4137210000000001 1.0000\n O O12 1.0 0.5815920000000001 0.6252329999999999 0.405081 1.0000\n O O13 1.0 0.07912900000000003 0.642233 0.329035 1.0000\n O O14 1.0 0.3193490000000001 0.6095549999999998 0.3552620000000001 1.0000\n O O15 1.0 0.6806510000000001 0.3904449999999999 0.644738 1.0000\n O O16 1.0 0.9208710000000003 0.35776699999999995 0.670965 1.0000\n O O17 1.0 0.418408 0.3747669999999999 0.5949190000000001 1.0000\n O O18 1.0 0.205028 0.38090699999999994 0.586279 1.0000\n O O19 1.0 0.28494600000000003 0.131637 0.863678 1.0000\n O O20 1.0 0.075961 0.11246599999999997 0.885827 1.0000\n O O21 1.0 0.8026200000000003 0.107764 0.893004 1.0000\n O O22 1.0 0.8193490000000003 0.390445 0.144738 1.0000\n O O23 1.0 0.579129 0.3577669999999999 0.170965 1.0000\n O O24 1.0 0.08159200000000004 0.37476699999999996 0.094919 1.0000\n O O25 1.0 0.29497200000000007 0.38090699999999994 0.086279 1.0000\n O O26 1.0 0.215054 0.13163699999999995 0.36367800000000006 1.0000\n O O27 1.0 0.424039 0.11246599999999997 0.385827 1.0000\n O O28 1.0 0.6973800000000001 0.10776399999999983 0.3930040000000001 1.0000\n Nh Nh1 1.0 0.47724185800000013 0.139095438 0.345712635 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5bf71e3-b7cb-4c86-8a63-9b81284b1992", "mp_id": "mp-1006615", "action_prompt": "Insert a Bh atom in the line between atoms at indices 46 and 9, and the inserted atom must be 4.40 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cu4N24Cl20\n_chemical_formula_sum \"Cr4 Cu4 N24 Cl20\"\n_cell_length_a 10.13556\n_cell_length_b 10.13556\n_cell_length_c 10.13556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7500000000000001 0.25 0.25 1.0000\n Cr Cr2 1.0 0.25 0.7500000000000001 0.25 1.0000\n Cr Cr3 1.0 0.25 0.25 0.7500000000000001 1.0000\n Cr Cr4 1.0 0.7500000000000001 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu1 1.0 0.25 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.7500000000000001 0.25 0.7500000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.7500000000000001 0.25 1.0000\n Cu Cu4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.868172 0.346166 0.346166 1.0000\n N N2 1.0 0.131828 0.653834 0.346166 1.0000\n N N3 1.0 0.131828 0.346166 0.653834 1.0000\n N N4 1.0 0.868172 0.653834 0.653834 1.0000\n N N5 1.0 0.346166 0.346166 0.868172 1.0000\n N N6 1.0 0.653834 0.346166 0.131828 1.0000\n N N7 1.0 0.346166 0.653834 0.131828 1.0000\n N N8 1.0 0.653834 0.653834 0.868172 1.0000\n N N9 1.0 0.346166 0.868172 0.346166 1.0000\n N N10 1.0 0.346166 0.131828 0.653834 1.0000\n N N11 1.0 0.653834 0.131828 0.346166 1.0000\n N N12 1.0 0.653834 0.868172 0.653834 1.0000\n N N13 1.0 0.631828 0.153834 0.153834 1.0000\n N N14 1.0 0.368172 0.846166 0.153834 1.0000\n N N15 1.0 0.368172 0.153834 0.846166 1.0000\n N N16 1.0 0.631828 0.846166 0.846166 1.0000\n N N17 1.0 0.153834 0.153834 0.631828 1.0000\n N N18 1.0 0.846166 0.153834 0.368172 1.0000\n N N19 1.0 0.153834 0.846166 0.368172 1.0000\n N N20 1.0 0.846166 0.846166 0.631828 1.0000\n N N21 1.0 0.153834 0.631828 0.153834 1.0000\n N N22 1.0 0.153834 0.368172 0.846166 1.0000\n N N23 1.0 0.846166 0.368172 0.153834 1.0000\n N N24 1.0 0.846166 0.631828 0.846166 1.0000\n Cl Cl1 1.0 0.367354 0.632646 0.632646 1.0000\n Cl Cl2 1.0 0.632646 0.367354 0.632646 1.0000\n Cl Cl3 1.0 0.632646 0.632646 0.367354 1.0000\n Cl Cl4 1.0 0.367354 0.367354 0.367354 1.0000\n Cl Cl5 1.0 0.132646 0.8673540000000001 0.8673540000000001 1.0000\n Cl Cl6 1.0 0.8673540000000001 0.132646 0.8673540000000001 1.0000\n Cl Cl7 1.0 0.8673540000000001 0.8673540000000001 0.132646 1.0000\n Cl Cl8 1.0 0.132646 0.132646 0.132646 1.0000\n Cl Cl9 1.0 0.0 0.49999999999999994 0.7500000000000001 1.0000\n Cl Cl10 1.0 0.0 0.49999999999999994 0.25 1.0000\n Cl Cl11 1.0 0.49999999999999994 0.7500000000000001 0.0 1.0000\n Cl Cl12 1.0 0.49999999999999994 0.25 0.0 1.0000\n Cl Cl13 1.0 0.7500000000000001 0.0 0.49999999999999994 1.0000\n Cl Cl14 1.0 0.25 0.0 0.49999999999999994 1.0000\n Cl Cl15 1.0 0.49999999999999994 0.0 0.7500000000000001 1.0000\n Cl Cl16 1.0 0.49999999999999994 0.0 0.25 1.0000\n Cl Cl17 1.0 0.0 0.7500000000000001 0.49999999999999994 1.0000\n Cl Cl18 1.0 0.0 0.25 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.7500000000000001 0.49999999999999994 0.0 1.0000\n Cl Cl20 1.0 0.25 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cu4N24Cl20Bh\n_chemical_formula_sum \"Cr4 Cu4 N24 Cl20 Bh1\"\n_cell_length_a 10.13556\n_cell_length_b 10.13556\n_cell_length_c 10.13556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.7500000000000001 0.25 0.25 1.0000\n Cr Cr2 1.0 0.25 0.7500000000000001 0.25 1.0000\n Cr Cr3 1.0 0.25 0.25 0.7500000000000001 1.0000\n Cr Cr4 1.0 0.7500000000000001 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu1 1.0 0.25 0.7500000000000001 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.7500000000000001 0.25 0.7500000000000001 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.7500000000000001 0.25 1.0000\n Cu Cu4 1.0 0.25 0.25 0.25 1.0000\n N N1 1.0 0.868172 0.346166 0.346166 1.0000\n N N2 1.0 0.131828 0.653834 0.346166 1.0000\n N N3 1.0 0.131828 0.346166 0.653834 1.0000\n N N4 1.0 0.868172 0.653834 0.653834 1.0000\n N N5 1.0 0.346166 0.346166 0.868172 1.0000\n N N6 1.0 0.653834 0.346166 0.131828 1.0000\n N N7 1.0 0.346166 0.653834 0.131828 1.0000\n N N8 1.0 0.653834 0.653834 0.868172 1.0000\n N N9 1.0 0.346166 0.868172 0.346166 1.0000\n N N10 1.0 0.346166 0.131828 0.653834 1.0000\n N N11 1.0 0.653834 0.131828 0.346166 1.0000\n N N12 1.0 0.653834 0.868172 0.653834 1.0000\n N N13 1.0 0.631828 0.153834 0.153834 1.0000\n N N14 1.0 0.368172 0.846166 0.153834 1.0000\n N N15 1.0 0.368172 0.153834 0.846166 1.0000\n N N16 1.0 0.631828 0.846166 0.846166 1.0000\n N N17 1.0 0.153834 0.153834 0.631828 1.0000\n N N18 1.0 0.846166 0.153834 0.368172 1.0000\n N N19 1.0 0.153834 0.846166 0.368172 1.0000\n N N20 1.0 0.846166 0.846166 0.631828 1.0000\n N N21 1.0 0.153834 0.631828 0.153834 1.0000\n N N22 1.0 0.153834 0.368172 0.846166 1.0000\n N N23 1.0 0.846166 0.368172 0.153834 1.0000\n N N24 1.0 0.846166 0.631828 0.846166 1.0000\n Cl Cl1 1.0 0.367354 0.632646 0.632646 1.0000\n Cl Cl2 1.0 0.632646 0.367354 0.632646 1.0000\n Cl Cl3 1.0 0.632646 0.632646 0.367354 1.0000\n Cl Cl4 1.0 0.367354 0.367354 0.367354 1.0000\n Cl Cl5 1.0 0.132646 0.8673540000000001 0.8673540000000001 1.0000\n Cl Cl6 1.0 0.8673540000000001 0.132646 0.8673540000000001 1.0000\n Cl Cl7 1.0 0.8673540000000001 0.8673540000000001 0.132646 1.0000\n Cl Cl8 1.0 0.132646 0.132646 0.132646 1.0000\n Cl Cl9 1.0 0.0 0.49999999999999994 0.7500000000000001 1.0000\n Cl Cl10 1.0 0.0 0.49999999999999994 0.25 1.0000\n Cl Cl11 1.0 0.49999999999999994 0.7500000000000001 0.0 1.0000\n Cl Cl12 1.0 0.49999999999999994 0.25 0.0 1.0000\n Cl Cl13 1.0 0.7500000000000001 0.0 0.49999999999999994 1.0000\n Cl Cl14 1.0 0.25 0.0 0.49999999999999994 1.0000\n Cl Cl15 1.0 0.49999999999999994 0.0 0.7500000000000001 1.0000\n Cl Cl16 1.0 0.49999999999999994 0.0 0.25 1.0000\n Cl Cl17 1.0 0.0 0.7500000000000001 0.49999999999999994 1.0000\n Cl Cl18 1.0 0.0 0.25 0.49999999999999994 1.0000\n Cl Cl19 1.0 0.7500000000000001 0.49999999999999994 0.0 1.0000\n Cl Cl20 1.0 0.25 0.49999999999999994 0.0 1.0000\n Bh Bh1 1.0 0.31223228 0.33345534000000004 0.5440446600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1e1cb71-871e-4de4-baa6-0e3493079b72", "mp_id": "mp-3653", "action_prompt": "Insert a Ta atom in the line between atoms at indices 7 and 3, and the inserted atom must be 0.48 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sb4O12\n_chemical_formula_sum \"Mg2 Sb4 O12\"\n_cell_length_a 4.66240552\n_cell_length_b 4.66240552\n_cell_length_c 9.26369198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83229364 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33229364 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16770636 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66770636 1.0000\n O O1 1.0 0.69835289 0.69835289 0.67189016 1.0000\n O O2 1.0 0.30164711 0.30164711 0.67189016 1.0000\n O O3 1.0 0.69835289 0.69835289 0.32810984 1.0000\n O O4 1.0 0.19835289 0.80164711 0.17189016 1.0000\n O O5 1.0 0.80164711 0.19835289 0.17189016 1.0000\n O O6 1.0 0.80164711 0.19835289 0.8281098400000001 1.0000\n O O7 1.0 0.30992276 0.30992276 0.0 1.0000\n O O8 1.0 0.19007724 0.80992276 0.4999999999999999 1.0000\n O O9 1.0 0.80992276 0.19007724 0.4999999999999999 1.0000\n O O10 1.0 0.69007724 0.69007724 0.0 1.0000\n O O11 1.0 0.30164711 0.30164711 0.32810984 1.0000\n O O12 1.0 0.19835289 0.80164711 0.8281098400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sb4O12Ta\n_chemical_formula_sum \"Mg2 Sb4 O12 Ta1\"\n_cell_length_a 4.66240552\n_cell_length_b 4.66240552\n_cell_length_c 9.26369198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83229364 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33229364 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16770636 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66770636 1.0000\n O O1 1.0 0.69835289 0.69835289 0.67189016 1.0000\n O O2 1.0 0.30164711 0.30164711 0.67189016 1.0000\n O O3 1.0 0.69835289 0.69835289 0.32810984 1.0000\n O O4 1.0 0.19835289 0.80164711 0.17189016 1.0000\n O O5 1.0 0.80164711 0.19835289 0.17189016 1.0000\n O O6 1.0 0.80164711 0.19835289 0.8281098400000001 1.0000\n O O7 1.0 0.30992276 0.30992276 0.0 1.0000\n O O8 1.0 0.19007724 0.80992276 0.4999999999999999 1.0000\n O O9 1.0 0.80992276 0.19007724 0.4999999999999999 1.0000\n O O10 1.0 0.69007724 0.69007724 0.0 1.0000\n O O11 1.0 0.30164711 0.30164711 0.32810984 1.0000\n O O12 1.0 0.19835289 0.80164711 0.8281098400000001 1.0000\n Ta Ta1 1.0 0.2624329857 0.2624329857 0.6277426124000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8be6fbe0-7723-4bcd-a966-bd2001ce87d1", "mp_id": "mp-571384", "action_prompt": "Insert a Tb atom in the line between atoms at indices 9 and 14, and the inserted atom must be 1.19 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMnAg3C6N6\n_chemical_formula_sum \"K1 Mn1 Ag3 C6 N6\"\n_cell_length_a 6.97062583\n_cell_length_b 6.9706258299999995\n_cell_length_c 8.160555\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.0 1.0000\n Ag Ag1 1.0 0.34434 0.17217000000000005 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.8278300000000001 0.17217000000000005 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.8278300000000001 0.65566 0.4999999999999999 1.0000\n C C1 1.0 0.33764700000000014 0.013771000000000002 0.285498 1.0000\n C C2 1.0 0.9862290000000004 0.662353 0.714502 1.0000\n C C3 1.0 0.676124 0.013771000000000002 0.714502 1.0000\n C C4 1.0 0.3376470000000002 0.32387600000000005 0.714502 1.0000\n C C5 1.0 0.676124 0.662353 0.285498 1.0000\n C C6 1.0 0.9862290000000002 0.32387600000000005 0.285498 1.0000\n N N1 1.0 0.329097 0.409802 0.835739 1.0000\n N N2 1.0 0.08070500000000007 0.409802 0.1642609999999999 1.0000\n N N3 1.0 0.3290969999999999 0.919295 0.1642609999999999 1.0000\n N N4 1.0 0.080705 0.670903 0.835739 1.0000\n N N5 1.0 0.5901980000000001 0.919295 0.835739 1.0000\n N N6 1.0 0.5901980000000001 0.670903 0.1642609999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMnAg3C6N6Tb\n_chemical_formula_sum \"K1 Mn1 Ag3 C6 N6 Tb1\"\n_cell_length_a 6.97062583\n_cell_length_b 6.9706258299999995\n_cell_length_c 8.160555\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999839\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.0 1.0000\n Ag Ag1 1.0 0.34434 0.17217000000000005 0.4999999999999999 1.0000\n Ag Ag2 1.0 0.8278300000000001 0.17217000000000005 0.4999999999999999 1.0000\n Ag Ag3 1.0 0.8278300000000001 0.65566 0.4999999999999999 1.0000\n C C1 1.0 0.33764700000000014 0.013771000000000002 0.285498 1.0000\n C C2 1.0 0.9862290000000004 0.662353 0.714502 1.0000\n C C3 1.0 0.676124 0.013771000000000002 0.714502 1.0000\n C C4 1.0 0.3376470000000002 0.32387600000000005 0.714502 1.0000\n C C5 1.0 0.676124 0.662353 0.285498 1.0000\n C C6 1.0 0.9862290000000002 0.32387600000000005 0.285498 1.0000\n N N1 1.0 0.329097 0.409802 0.835739 1.0000\n N N2 1.0 0.08070500000000007 0.409802 0.1642609999999999 1.0000\n N N3 1.0 0.3290969999999999 0.919295 0.1642609999999999 1.0000\n N N4 1.0 0.080705 0.670903 0.835739 1.0000\n N N5 1.0 0.5901980000000001 0.919295 0.835739 1.0000\n N N6 1.0 0.5901980000000001 0.670903 0.1642609999999999 1.0000\n Tb Tb1 1.0 0.560612714 0.6640117000000001 0.392244754 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9e10087-d238-4636-b08c-38eb4544e95a", "mp_id": "mp-1101293", "action_prompt": "Insert a N atom in the line between atoms at indices 8 and 22, and the inserted atom must be 1.61 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3VNi2P6O24\n_chemical_formula_sum \"Ti3 V1 Ni2 P6 O24\"\n_cell_length_a 8.52010519\n_cell_length_b 8.52010519\n_cell_length_c 8.52010481\n_cell_angle_alpha 60.95679372\n_cell_angle_beta 60.95679372\n_cell_angle_gamma 60.9567941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.644783 0.644783 0.644783 1.0000\n Ti Ti2 1.0 0.8565480000000001 0.8565479999999994 0.856548 1.0000\n Ti Ti3 1.0 0.35475 0.35475 0.35475 1.0000\n V V1 1.0 0.14097300000000001 0.140973 0.140973 1.0000\n Ni Ni1 1.0 0.0005459999999999994 0.000546 0.000546 1.0000\n Ni Ni2 1.0 0.500968 0.500968 0.500968 1.0000\n P P1 1.0 0.9533769999999998 0.24914800000000004 0.545946 1.0000\n P P2 1.0 0.545946 0.9533769999999997 0.24914800000000004 1.0000\n P P3 1.0 0.24914800000000006 0.5459459999999999 0.953377 1.0000\n P P4 1.0 0.7483780000000001 0.45489399999999997 0.046281 1.0000\n P P5 1.0 0.454894 0.046281000000000024 0.748378 1.0000\n P P6 1.0 0.046281000000000044 0.748378 0.454894 1.0000\n O O1 1.0 0.49875300000000006 0.11668099999999997 0.31647 1.0000\n O O2 1.0 0.3164699999999999 0.498753 0.116681 1.0000\n O O3 1.0 0.11668099999999999 0.31647 0.498753 1.0000\n O O4 1.0 0.9413990000000001 0.09035199999999997 0.744953 1.0000\n O O5 1.0 0.9890039999999997 0.18424300000000002 0.39312 1.0000\n O O6 1.0 0.7565530000000001 0.4120749999999997 0.565843 1.0000\n O O7 1.0 0.744953 0.941399 0.090352 1.0000\n O O8 1.0 0.565843 0.7565529999999999 0.4120750000000001 1.0000\n O O9 1.0 0.8161689999999997 0.6166539999999997 0.998648 1.0000\n O O10 1.0 0.41207499999999997 0.565843 0.756553 1.0000\n O O11 1.0 0.9022549999999999 0.259489 0.054856 1.0000\n O O12 1.0 0.6166539999999997 0.9986479999999999 0.816169 1.0000\n O O13 1.0 0.3931200000000001 0.989004 0.184243 1.0000\n O O14 1.0 0.09035200000000013 0.7449529999999996 0.941399 1.0000\n O O15 1.0 0.586909 0.445952 0.242208 1.0000\n O O16 1.0 0.18424300000000002 0.39312 0.989004 1.0000\n O O17 1.0 0.4459519999999999 0.24220799999999992 0.5869090000000001 1.0000\n O O18 1.0 0.259489 0.05485599999999995 0.9022550000000001 1.0000\n O O19 1.0 0.24220799999999995 0.586909 0.445952 1.0000\n O O20 1.0 0.9986479999999999 0.816169 0.616654 1.0000\n O O21 1.0 0.05485599999999996 0.902255 0.259489 1.0000\n O O22 1.0 0.885963 0.676175 0.508695 1.0000\n O O23 1.0 0.676175 0.5086949999999999 0.8859630000000001 1.0000\n O O24 1.0 0.5086950000000001 0.8859629999999998 0.676175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3VNi2P6O24N\n_chemical_formula_sum \"Ti3 V1 Ni2 P6 O24 N1\"\n_cell_length_a 8.52010519\n_cell_length_b 8.52010519\n_cell_length_c 8.52010481\n_cell_angle_alpha 60.95679372\n_cell_angle_beta 60.95679372\n_cell_angle_gamma 60.9567941\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.644783 0.644783 0.644783 1.0000\n Ti Ti2 1.0 0.8565480000000001 0.8565479999999994 0.856548 1.0000\n Ti Ti3 1.0 0.35475 0.35475 0.35475 1.0000\n V V1 1.0 0.14097300000000001 0.140973 0.140973 1.0000\n Ni Ni1 1.0 0.0005459999999999994 0.000546 0.000546 1.0000\n Ni Ni2 1.0 0.500968 0.500968 0.500968 1.0000\n P P1 1.0 0.9533769999999998 0.24914800000000004 0.545946 1.0000\n P P2 1.0 0.545946 0.9533769999999997 0.24914800000000004 1.0000\n P P3 1.0 0.24914800000000006 0.5459459999999999 0.953377 1.0000\n P P4 1.0 0.7483780000000001 0.45489399999999997 0.046281 1.0000\n P P5 1.0 0.454894 0.046281000000000024 0.748378 1.0000\n P P6 1.0 0.046281000000000044 0.748378 0.454894 1.0000\n O O1 1.0 0.49875300000000006 0.11668099999999997 0.31647 1.0000\n O O2 1.0 0.3164699999999999 0.498753 0.116681 1.0000\n O O3 1.0 0.11668099999999999 0.31647 0.498753 1.0000\n O O4 1.0 0.9413990000000001 0.09035199999999997 0.744953 1.0000\n O O5 1.0 0.9890039999999997 0.18424300000000002 0.39312 1.0000\n O O6 1.0 0.7565530000000001 0.4120749999999997 0.565843 1.0000\n O O7 1.0 0.744953 0.941399 0.090352 1.0000\n O O8 1.0 0.565843 0.7565529999999999 0.4120750000000001 1.0000\n O O9 1.0 0.8161689999999997 0.6166539999999997 0.998648 1.0000\n O O10 1.0 0.41207499999999997 0.565843 0.756553 1.0000\n O O11 1.0 0.9022549999999999 0.259489 0.054856 1.0000\n O O12 1.0 0.6166539999999997 0.9986479999999999 0.816169 1.0000\n O O13 1.0 0.3931200000000001 0.989004 0.184243 1.0000\n O O14 1.0 0.09035200000000013 0.7449529999999996 0.941399 1.0000\n O O15 1.0 0.586909 0.445952 0.242208 1.0000\n O O16 1.0 0.18424300000000002 0.39312 0.989004 1.0000\n O O17 1.0 0.4459519999999999 0.24220799999999992 0.5869090000000001 1.0000\n O O18 1.0 0.259489 0.05485599999999995 0.9022550000000001 1.0000\n O O19 1.0 0.24220799999999995 0.586909 0.445952 1.0000\n O O20 1.0 0.9986479999999999 0.816169 0.616654 1.0000\n O O21 1.0 0.05485599999999996 0.902255 0.259489 1.0000\n O O22 1.0 0.885963 0.676175 0.508695 1.0000\n O O23 1.0 0.676175 0.5086949999999999 0.8859630000000001 1.0000\n O O24 1.0 0.5086950000000001 0.8859629999999998 0.676175 1.0000\n N N1 1.0 0.3863004700000001 0.4857900299999999 0.7646875900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b56e38cc-692d-4520-90fc-971878661662", "mp_id": "mp-1226365", "action_prompt": "Insert a Bi atom in the line between atoms at indices 0 and 8, and the inserted atom must be 4.36 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Cu3NiF10\n_chemical_formula_sum \"Cs2 Cu3 Ni1 F10\"\n_cell_length_a 6.86190667\n_cell_length_b 6.794607259999999\n_cell_length_c 7.232406020000001\n_cell_angle_alpha 62.46383703\n_cell_angle_beta 62.08695256\n_cell_angle_gamma 66.02061028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6211419999999997 0.615205 0.625774 1.0000\n Cs Cs2 1.0 0.3788579999999998 0.384795 0.374226 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49999999999999994 1.0000\n F F1 1.0 0.26339799999999997 0.259432 0.924173 1.0000\n F F2 1.0 0.7366019999999999 0.740568 0.075827 1.0000\n F F3 1.0 0.07280399999999991 0.08403399999999991 0.6871970000000002 1.0000\n F F4 1.0 0.9271959999999999 0.915966 0.312803 1.0000\n F F5 1.0 0.052205999999999954 0.662651 0.691025 1.0000\n F F6 1.0 0.33913099999999985 0.950348 0.306375 1.0000\n F F7 1.0 0.9477940000000001 0.3373489999999999 0.30897500000000006 1.0000\n F F8 1.0 0.6608689999999998 0.04965199999999996 0.6936250000000002 1.0000\n F F9 1.0 0.7885949999999999 0.28586299999999987 0.9969680000000001 1.0000\n F F10 1.0 0.21140500000000004 0.7141369999999999 0.003032000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Cu3NiF10Bi\n_chemical_formula_sum \"Cs2 Cu3 Ni1 F10 Bi1\"\n_cell_length_a 6.86190667\n_cell_length_b 6.794607259999999\n_cell_length_c 7.232406020000001\n_cell_angle_alpha 62.46383703\n_cell_angle_beta 62.08695256\n_cell_angle_gamma 66.02061028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6211419999999997 0.615205 0.625774 1.0000\n Cs Cs2 1.0 0.3788579999999998 0.384795 0.374226 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49999999999999994 1.0000\n F F1 1.0 0.26339799999999997 0.259432 0.924173 1.0000\n F F2 1.0 0.7366019999999999 0.740568 0.075827 1.0000\n F F3 1.0 0.07280399999999991 0.08403399999999991 0.6871970000000002 1.0000\n F F4 1.0 0.9271959999999999 0.915966 0.312803 1.0000\n F F5 1.0 0.052205999999999954 0.662651 0.691025 1.0000\n F F6 1.0 0.33913099999999985 0.950348 0.306375 1.0000\n F F7 1.0 0.9477940000000001 0.3373489999999999 0.30897500000000006 1.0000\n F F8 1.0 0.6608689999999998 0.04965199999999996 0.6936250000000002 1.0000\n F F9 1.0 0.7885949999999999 0.28586299999999987 0.9969680000000001 1.0000\n F F10 1.0 0.21140500000000004 0.7141369999999999 0.003032000000000001 1.0000\n Bi Bi1 1.0 0.21921024599999997 0.2258566569999999 0.6707970590000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24e32de2-5e82-49b1-9e02-707582c70d69", "mp_id": "mp-1247343", "action_prompt": "Insert a Nb atom in the line between atoms at indices 6 and 8, and the inserted atom must be 7.12 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca10Ti4N12\n_chemical_formula_sum \"Ca10 Ti4 N12\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca10Ti4N12Nb\n_chemical_formula_sum \"Ca10 Ti4 N12 Nb1\"\n_cell_length_a 6.10657579\n_cell_length_b 6.55391325\n_cell_length_c 12.8961882\n_cell_angle_alpha 90.00000041000001\n_cell_angle_beta 101.44650745\n_cell_angle_gamma 122.45435244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.05613923999999983 0.7728402599999997 0.00733459 1.0000\n Ca Ca2 1.0 0.94386076 0.71670103 0.49266541 1.0000\n Ca Ca3 1.0 0.94386076 0.22715973999999994 0.9926654100000002 1.0000\n Ca Ca4 1.0 0.05613924 0.28329897 0.50733459 1.0000\n Ca Ca5 1.0 0.3130976400000001 0.008867020000000085 0.7256728400000002 1.0000\n Ca Ca6 1.0 0.6869023600000002 0.6957693800000001 0.7743271600000001 1.0000\n Ca Ca7 1.0 0.6869023599999997 0.9911329799999998 0.27432716000000007 1.0000\n Ca Ca8 1.0 0.31309764000000007 0.30423062000000006 0.2256728400000001 1.0000\n Ca Ca9 1.0 1.4544622882673256e-16 0.34208503000000007 0.7500000000000002 1.0000\n Ca Ca10 1.0 0.0 0.65791497 0.25 1.0000\n Ti Ti1 1.0 0.5487581899999999 0.8638642499999999 0.5684372900000001 1.0000\n Ti Ti2 1.0 0.4512418100000002 0.3151060600000001 0.9315627100000001 1.0000\n Ti Ti3 1.0 0.45124180999999997 0.13613574999999997 0.43156271 1.0000\n Ti Ti4 1.0 0.5487581899999999 0.6848939399999999 0.06843729 1.0000\n N N1 1.0 0.9004940599999998 0.93991739 0.6237867500000001 1.0000\n N N2 1.0 0.09950594000000001 0.039423330000000006 0.87621325 1.0000\n N N3 1.0 0.09950594 0.06008261000000003 0.37621325 1.0000\n N N4 1.0 0.9004940599999998 0.96057667 0.12378675000000001 1.0000\n N N5 1.0 0.28485659 0.6428154 0.6425769100000001 1.0000\n N N6 1.0 0.7151434100000001 0.35795880999999996 0.8574230900000004 1.0000\n N N7 1.0 0.71514341 0.35718459999999996 0.35742309 1.0000\n N N8 1.0 0.2848565900000001 0.64204119 0.14257691 1.0000\n N N9 1.0 0.5796191299999999 0.17329496 0.5861461 1.0000\n N N10 1.0 0.42038087 0.59367583 0.9138539000000001 1.0000\n N N11 1.0 0.42038087 0.8267050399999998 0.41385390000000016 1.0000\n N N12 1.0 0.5796191299999999 0.40632417 0.08614610000000003 1.0000\n Nb Nb1 1.0 0.07761996668000008 0.41542744835 0.6962489690800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a35002ea-8638-4213-945f-7135c360985b", "mp_id": "mp-779515", "action_prompt": "Insert a Zr atom in the line between atoms at indices 0 and 18, and the inserted atom must be 3.33 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Bi4C8S2O32\n_chemical_formula_sum \"Na8 Bi4 C8 S2 O32\"\n_cell_length_a 10.61164822\n_cell_length_b 10.52422481\n_cell_length_c 10.19810692\n_cell_angle_alpha 61.582151870000004\n_cell_angle_beta 60.72171207\n_cell_angle_gamma 57.69613606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.950238 0.549762 0.950238 1.0000\n Na Na2 1.0 0.9517079999999998 0.548292 0.548292 1.0000\n Na Na3 1.0 0.701708 0.29829199999999995 0.29829200000000006 1.0000\n Na Na4 1.0 0.7002380000000001 0.299762 0.700238 1.0000\n Na Na5 1.0 0.5497619999999999 0.9502380000000001 0.549762 1.0000\n Na Na6 1.0 0.5482920000000001 0.951708 0.9517080000000001 1.0000\n Na Na7 1.0 0.2982919999999999 0.701708 0.701708 1.0000\n Na Na8 1.0 0.29976199999999986 0.700238 0.299762 1.0000\n Bi Bi1 1.0 0.125 0.625 0.125 1.0000\n Bi Bi2 1.0 0.625 0.125 0.125 1.0000\n Bi Bi3 1.0 0.125 0.125 0.125 1.0000\n Bi Bi4 1.0 0.125 0.12500000000000003 0.625 1.0000\n C C1 1.0 0.893623 0.287084 0.9120960000000004 1.0000\n C C2 1.0 0.9629159999999999 0.3563769999999999 0.34280200000000016 1.0000\n C C3 1.0 0.9120960000000004 0.9071979999999998 0.893623 1.0000\n C C4 1.0 0.9071980000000007 0.9120960000000001 0.287084 1.0000\n C C5 1.0 0.34280200000000005 0.3379039999999999 0.9629160000000001 1.0000\n C C6 1.0 0.337904 0.34280200000000005 0.35637700000000005 1.0000\n C C7 1.0 0.287084 0.893623 0.9071980000000001 1.0000\n C C8 1.0 0.35637699999999994 0.9629160000000001 0.337904 1.0000\n S S1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n S S2 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n O O1 1.0 0.0069019999999999715 0.294683 0.921951 1.0000\n O O2 1.0 0.5550829999999998 0.553337 0.323871 1.0000\n O O3 1.0 0.773175 0.274615 0.034902 1.0000\n O O4 1.0 0.9753849999999998 0.476825 0.332692 1.0000\n O O5 1.0 0.03490200000000004 0.9173080000000001 0.773175 1.0000\n O O6 1.0 0.957248 0.347775 0.2221 1.0000\n O O7 1.0 0.323871 0.5677090000000001 0.555083 1.0000\n O O8 1.0 0.5533370000000001 0.555083 0.567709 1.0000\n O O9 1.0 0.47287599999999996 0.2221 0.347775 1.0000\n O O10 1.0 0.9173079999999999 0.03490200000000001 0.274615 1.0000\n O O11 1.0 0.955317 0.24309799999999998 0.47353700000000004 1.0000\n O O12 1.0 0.5677089999999999 0.32387100000000013 0.5533370000000002 1.0000\n O O13 1.0 0.9219509999999999 0.7764630000000001 0.006902 1.0000\n O O14 1.0 0.7764629999999998 0.9219510000000001 0.294683 1.0000\n O O15 1.0 0.902225 0.29275200000000007 0.777124 1.0000\n O O16 1.0 0.22210000000000005 0.4728760000000001 0.957248 1.0000\n O O17 1.0 0.027899999999999998 0.777124 0.292752 1.0000\n O O18 1.0 0.34777499999999983 0.9572480000000001 0.472876 1.0000\n O O19 1.0 0.473537 0.32804900000000004 0.955317 1.0000\n O O20 1.0 0.3280489999999998 0.47353700000000004 0.243098 1.0000\n O O21 1.0 0.682291 0.9261290000000001 0.696663 1.0000\n O O22 1.0 0.29468299999999986 0.006902000000000017 0.776463 1.0000\n O O23 1.0 0.33269200000000004 0.21509799999999993 0.9753850000000001 1.0000\n O O24 1.0 0.7771239999999998 0.027899999999999987 0.902225 1.0000\n O O25 1.0 0.696663 0.694917 0.682291 1.0000\n O O26 1.0 0.9261289999999998 0.682291 0.6949170000000003 1.0000\n O O27 1.0 0.292752 0.902225 0.027900000000000008 1.0000\n O O28 1.0 0.21509799999999996 0.33269200000000004 0.47682500000000005 1.0000\n O O29 1.0 0.274615 0.773175 0.917308 1.0000\n O O30 1.0 0.4768250000000001 0.975385 0.2150980000000001 1.0000\n O O31 1.0 0.694917 0.6966630000000001 0.926129 1.0000\n O O32 1.0 0.24309799999999993 0.9553170000000001 0.328049 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Bi4C8S2O32Zr\n_chemical_formula_sum \"Na8 Bi4 C8 S2 O32 Zr1\"\n_cell_length_a 10.61164822\n_cell_length_b 10.52422481\n_cell_length_c 10.19810692\n_cell_angle_alpha 61.582151870000004\n_cell_angle_beta 60.72171207\n_cell_angle_gamma 57.69613606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.950238 0.549762 0.950238 1.0000\n Na Na2 1.0 0.9517079999999998 0.548292 0.548292 1.0000\n Na Na3 1.0 0.701708 0.29829199999999995 0.29829200000000006 1.0000\n Na Na4 1.0 0.7002380000000001 0.299762 0.700238 1.0000\n Na Na5 1.0 0.5497619999999999 0.9502380000000001 0.549762 1.0000\n Na Na6 1.0 0.5482920000000001 0.951708 0.9517080000000001 1.0000\n Na Na7 1.0 0.2982919999999999 0.701708 0.701708 1.0000\n Na Na8 1.0 0.29976199999999986 0.700238 0.299762 1.0000\n Bi Bi1 1.0 0.125 0.625 0.125 1.0000\n Bi Bi2 1.0 0.625 0.125 0.125 1.0000\n Bi Bi3 1.0 0.125 0.125 0.125 1.0000\n Bi Bi4 1.0 0.125 0.12500000000000003 0.625 1.0000\n C C1 1.0 0.893623 0.287084 0.9120960000000004 1.0000\n C C2 1.0 0.9629159999999999 0.3563769999999999 0.34280200000000016 1.0000\n C C3 1.0 0.9120960000000004 0.9071979999999998 0.893623 1.0000\n C C4 1.0 0.9071980000000007 0.9120960000000001 0.287084 1.0000\n C C5 1.0 0.34280200000000005 0.3379039999999999 0.9629160000000001 1.0000\n C C6 1.0 0.337904 0.34280200000000005 0.35637700000000005 1.0000\n C C7 1.0 0.287084 0.893623 0.9071980000000001 1.0000\n C C8 1.0 0.35637699999999994 0.9629160000000001 0.337904 1.0000\n S S1 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n S S2 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n O O1 1.0 0.0069019999999999715 0.294683 0.921951 1.0000\n O O2 1.0 0.5550829999999998 0.553337 0.323871 1.0000\n O O3 1.0 0.773175 0.274615 0.034902 1.0000\n O O4 1.0 0.9753849999999998 0.476825 0.332692 1.0000\n O O5 1.0 0.03490200000000004 0.9173080000000001 0.773175 1.0000\n O O6 1.0 0.957248 0.347775 0.2221 1.0000\n O O7 1.0 0.323871 0.5677090000000001 0.555083 1.0000\n O O8 1.0 0.5533370000000001 0.555083 0.567709 1.0000\n O O9 1.0 0.47287599999999996 0.2221 0.347775 1.0000\n O O10 1.0 0.9173079999999999 0.03490200000000001 0.274615 1.0000\n O O11 1.0 0.955317 0.24309799999999998 0.47353700000000004 1.0000\n O O12 1.0 0.5677089999999999 0.32387100000000013 0.5533370000000002 1.0000\n O O13 1.0 0.9219509999999999 0.7764630000000001 0.006902 1.0000\n O O14 1.0 0.7764629999999998 0.9219510000000001 0.294683 1.0000\n O O15 1.0 0.902225 0.29275200000000007 0.777124 1.0000\n O O16 1.0 0.22210000000000005 0.4728760000000001 0.957248 1.0000\n O O17 1.0 0.027899999999999998 0.777124 0.292752 1.0000\n O O18 1.0 0.34777499999999983 0.9572480000000001 0.472876 1.0000\n O O19 1.0 0.473537 0.32804900000000004 0.955317 1.0000\n O O20 1.0 0.3280489999999998 0.47353700000000004 0.243098 1.0000\n O O21 1.0 0.682291 0.9261290000000001 0.696663 1.0000\n O O22 1.0 0.29468299999999986 0.006902000000000017 0.776463 1.0000\n O O23 1.0 0.33269200000000004 0.21509799999999993 0.9753850000000001 1.0000\n O O24 1.0 0.7771239999999998 0.027899999999999987 0.902225 1.0000\n O O25 1.0 0.696663 0.694917 0.682291 1.0000\n O O26 1.0 0.9261289999999998 0.682291 0.6949170000000003 1.0000\n O O27 1.0 0.292752 0.902225 0.027900000000000008 1.0000\n O O28 1.0 0.21509799999999996 0.33269200000000004 0.47682500000000005 1.0000\n O O29 1.0 0.274615 0.773175 0.917308 1.0000\n O O30 1.0 0.4768250000000001 0.975385 0.2150980000000001 1.0000\n O O31 1.0 0.694917 0.6966630000000001 0.926129 1.0000\n O O32 1.0 0.24309799999999993 0.9553170000000001 0.328049 1.0000\n Zr Zr1 1.0 0.588155916 0.7375101060000001 0.9267381600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04ba020d-a22c-43b5-9efd-dd3e4c9b4cb6", "mp_id": "mp-627632", "action_prompt": "Insert a Hg atom in the line between atoms at indices 13 and 31, and the inserted atom must be 2.72 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si16H8O36\n_chemical_formula_sum \"Si16 H8 O36\"\n_cell_length_a 7.61883303\n_cell_length_b 7.618833030000001\n_cell_length_c 15.73186293\n_cell_angle_alpha 76.02641733\n_cell_angle_beta 76.02641733\n_cell_angle_gamma 89.99807501000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.330616 0.669384 0.25 1.0000\n Si Si2 1.0 0.919161 0.080839 0.25 1.0000\n Si Si3 1.0 0.08083899999999995 0.9191610000000006 0.7500000000000001 1.0000\n Si Si4 1.0 0.669384 0.3306159999999999 0.7500000000000001 1.0000\n Si Si5 1.0 0.33083 0.08163999999999999 0.249034 1.0000\n Si Si6 1.0 0.91836 0.66917 0.250966 1.0000\n Si Si7 1.0 0.08164000000000005 0.33083000000000007 0.749034 1.0000\n Si Si8 1.0 0.6691699999999999 0.9183599999999998 0.7509660000000004 1.0000\n Si Si9 1.0 0.697754 0.24892200000000006 0.104374 1.0000\n Si Si10 1.0 0.698527 0.6541580000000004 0.102965 1.0000\n Si Si11 1.0 0.3014729999999996 0.3458419999999998 0.8970350000000004 1.0000\n Si Si12 1.0 0.30224600000000007 0.7510780000000004 0.895626 1.0000\n Si Si13 1.0 0.751078 0.3022460000000002 0.395626 1.0000\n Si Si14 1.0 0.345842 0.301473 0.397035 1.0000\n Si Si15 1.0 0.654158 0.6985270000000003 0.602965 1.0000\n Si Si16 1.0 0.24892199999999995 0.6977539999999999 0.604374 1.0000\n H H1 1.0 0.772512 0.23839499999999997 0.955474 1.0000\n H H2 1.0 0.7406079999999997 0.944358 0.019013 1.0000\n H H3 1.0 0.25939199999999996 0.055641999999999914 0.9809870000000002 1.0000\n H H4 1.0 0.2274879999999999 0.7616050000000003 0.044526 1.0000\n H H5 1.0 0.7616050000000001 0.22748800000000013 0.544526 1.0000\n H H6 1.0 0.05564200000000001 0.2593920000000002 0.480987 1.0000\n H H7 1.0 0.9443579999999999 0.7406080000000003 0.519013 1.0000\n H H8 1.0 0.2383949999999999 0.7725120000000003 0.455474 1.0000\n O O1 1.0 0.742279 0.160933 0.016233 1.0000\n O O2 1.0 0.744005 0.817502 0.013181 1.0000\n O O3 1.0 0.2559949999999998 0.18249799999999985 0.9868190000000003 1.0000\n O O4 1.0 0.2577209999999999 0.8390659999999999 0.983767 1.0000\n O O5 1.0 0.839067 0.257721 0.483767 1.0000\n O O6 1.0 0.18249800000000002 0.255995 0.486819 1.0000\n O O7 1.0 0.8175020000000001 0.744005 0.513181 1.0000\n O O8 1.0 0.160933 0.742279 0.516233 1.0000\n O O9 1.0 0.17829899999999987 0.841911 0.66406 1.0000\n O O10 1.0 0.6585919999999994 0.49142899999999995 0.663474 1.0000\n O O11 1.0 0.3414079999999998 0.5085710000000002 0.336526 1.0000\n O O12 1.0 0.821701 0.15808900000000006 0.3359400000000002 1.0000\n O O13 1.0 0.1757619999999999 0.49339199999999994 0.662417 1.0000\n O O14 1.0 0.6543719999999996 0.8425209999999999 0.6651960000000003 1.0000\n O O15 1.0 0.345628 0.15747899999999998 0.33480400000000005 1.0000\n O O16 1.0 0.8242379999999999 0.506608 0.3375830000000002 1.0000\n O O17 1.0 0.158089 0.821701 0.83594 1.0000\n O O18 1.0 0.5085709999999998 0.3414079999999999 0.8365260000000002 1.0000\n O O19 1.0 0.49142899999999995 0.658592 0.163474 1.0000\n O O20 1.0 0.841911 0.1782990000000001 0.16406 1.0000\n O O21 1.0 0.15747900000000006 0.345628 0.834804 1.0000\n O O22 1.0 0.506608 0.8242380000000006 0.837583 1.0000\n O O23 1.0 0.49339199999999983 0.17576199999999997 0.16241700000000006 1.0000\n O O24 1.0 0.842521 0.6543720000000003 0.165196 1.0000\n O O25 1.0 0.5330919999999999 0.28562600000000016 0.430822 1.0000\n O O26 1.0 0.466908 0.7143740000000003 0.569178 1.0000\n O O27 1.0 0.7143739999999996 0.466908 0.069178 1.0000\n O O28 1.0 0.2856259999999998 0.533092 0.930822 1.0000\n O O29 1.0 0.8615859999999999 0.3470749999999999 0.7778920000000004 1.0000\n O O30 1.0 0.8626299999999999 0.8744260000000001 0.775724 1.0000\n O O31 1.0 0.13737 0.12557400000000007 0.224276 1.0000\n O O32 1.0 0.13841399999999987 0.6529249999999999 0.22210800000000008 1.0000\n O O33 1.0 0.6529249999999995 0.13841400000000015 0.722108 1.0000\n O O34 1.0 0.12557400000000002 0.13737000000000002 0.724276 1.0000\n O O35 1.0 0.874426 0.86263 0.275724 1.0000\n O O36 1.0 0.3470749999999998 0.8615860000000003 0.2778920000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si16H8O36Hg\n_chemical_formula_sum \"Si16 H8 O36 Hg1\"\n_cell_length_a 7.61883303\n_cell_length_b 7.618833030000001\n_cell_length_c 15.73186293\n_cell_angle_alpha 76.02641733\n_cell_angle_beta 76.02641733\n_cell_angle_gamma 89.99807501000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.330616 0.669384 0.25 1.0000\n Si Si2 1.0 0.919161 0.080839 0.25 1.0000\n Si Si3 1.0 0.08083899999999995 0.9191610000000006 0.7500000000000001 1.0000\n Si Si4 1.0 0.669384 0.3306159999999999 0.7500000000000001 1.0000\n Si Si5 1.0 0.33083 0.08163999999999999 0.249034 1.0000\n Si Si6 1.0 0.91836 0.66917 0.250966 1.0000\n Si Si7 1.0 0.08164000000000005 0.33083000000000007 0.749034 1.0000\n Si Si8 1.0 0.6691699999999999 0.9183599999999998 0.7509660000000004 1.0000\n Si Si9 1.0 0.697754 0.24892200000000006 0.104374 1.0000\n Si Si10 1.0 0.698527 0.6541580000000004 0.102965 1.0000\n Si Si11 1.0 0.3014729999999996 0.3458419999999998 0.8970350000000004 1.0000\n Si Si12 1.0 0.30224600000000007 0.7510780000000004 0.895626 1.0000\n Si Si13 1.0 0.751078 0.3022460000000002 0.395626 1.0000\n Si Si14 1.0 0.345842 0.301473 0.397035 1.0000\n Si Si15 1.0 0.654158 0.6985270000000003 0.602965 1.0000\n Si Si16 1.0 0.24892199999999995 0.6977539999999999 0.604374 1.0000\n H H1 1.0 0.772512 0.23839499999999997 0.955474 1.0000\n H H2 1.0 0.7406079999999997 0.944358 0.019013 1.0000\n H H3 1.0 0.25939199999999996 0.055641999999999914 0.9809870000000002 1.0000\n H H4 1.0 0.2274879999999999 0.7616050000000003 0.044526 1.0000\n H H5 1.0 0.7616050000000001 0.22748800000000013 0.544526 1.0000\n H H6 1.0 0.05564200000000001 0.2593920000000002 0.480987 1.0000\n H H7 1.0 0.9443579999999999 0.7406080000000003 0.519013 1.0000\n H H8 1.0 0.2383949999999999 0.7725120000000003 0.455474 1.0000\n O O1 1.0 0.742279 0.160933 0.016233 1.0000\n O O2 1.0 0.744005 0.817502 0.013181 1.0000\n O O3 1.0 0.2559949999999998 0.18249799999999985 0.9868190000000003 1.0000\n O O4 1.0 0.2577209999999999 0.8390659999999999 0.983767 1.0000\n O O5 1.0 0.839067 0.257721 0.483767 1.0000\n O O6 1.0 0.18249800000000002 0.255995 0.486819 1.0000\n O O7 1.0 0.8175020000000001 0.744005 0.513181 1.0000\n O O8 1.0 0.160933 0.742279 0.516233 1.0000\n O O9 1.0 0.17829899999999987 0.841911 0.66406 1.0000\n O O10 1.0 0.6585919999999994 0.49142899999999995 0.663474 1.0000\n O O11 1.0 0.3414079999999998 0.5085710000000002 0.336526 1.0000\n O O12 1.0 0.821701 0.15808900000000006 0.3359400000000002 1.0000\n O O13 1.0 0.1757619999999999 0.49339199999999994 0.662417 1.0000\n O O14 1.0 0.6543719999999996 0.8425209999999999 0.6651960000000003 1.0000\n O O15 1.0 0.345628 0.15747899999999998 0.33480400000000005 1.0000\n O O16 1.0 0.8242379999999999 0.506608 0.3375830000000002 1.0000\n O O17 1.0 0.158089 0.821701 0.83594 1.0000\n O O18 1.0 0.5085709999999998 0.3414079999999999 0.8365260000000002 1.0000\n O O19 1.0 0.49142899999999995 0.658592 0.163474 1.0000\n O O20 1.0 0.841911 0.1782990000000001 0.16406 1.0000\n O O21 1.0 0.15747900000000006 0.345628 0.834804 1.0000\n O O22 1.0 0.506608 0.8242380000000006 0.837583 1.0000\n O O23 1.0 0.49339199999999983 0.17576199999999997 0.16241700000000006 1.0000\n O O24 1.0 0.842521 0.6543720000000003 0.165196 1.0000\n O O25 1.0 0.5330919999999999 0.28562600000000016 0.430822 1.0000\n O O26 1.0 0.466908 0.7143740000000003 0.569178 1.0000\n O O27 1.0 0.7143739999999996 0.466908 0.069178 1.0000\n O O28 1.0 0.2856259999999998 0.533092 0.930822 1.0000\n O O29 1.0 0.8615859999999999 0.3470749999999999 0.7778920000000004 1.0000\n O O30 1.0 0.8626299999999999 0.8744260000000001 0.775724 1.0000\n O O31 1.0 0.13737 0.12557400000000007 0.224276 1.0000\n O O32 1.0 0.13841399999999987 0.6529249999999999 0.22210800000000008 1.0000\n O O33 1.0 0.6529249999999995 0.13841400000000015 0.722108 1.0000\n O O34 1.0 0.12557400000000002 0.13737000000000002 0.724276 1.0000\n O O35 1.0 0.874426 0.86263 0.275724 1.0000\n O O36 1.0 0.3470749999999998 0.8615860000000003 0.2778920000000001 1.0000\n Hg Hg1 1.0 0.22897951199999997 0.580062392 0.4723681360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "944d097a-81e4-46ba-9bea-7d2a6670bbea", "mp_id": "mp-1220089", "action_prompt": "Insert a Al atom in the line between atoms at indices 13 and 0, and the inserted atom must be 2.86 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4Ge3As9\n_chemical_formula_sum \"Ni4 Ge3 As9\"\n_cell_length_a 7.2328248\n_cell_length_b 7.2328248\n_cell_length_c 8.28778353\n_cell_angle_alpha 55.02923720999999\n_cell_angle_beta 55.02923720999999\n_cell_angle_gamma 71.21250094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0008709999999999352 0.5009670000000002 0.498301 1.0000\n Ni Ni2 1.0 0.5009669999999997 0.0008710000000000072 0.498301 1.0000\n Ni Ni3 1.0 0.9971259999999998 0.500683 0.002112 1.0000\n Ni Ni4 1.0 0.5006829999999999 0.9971260000000001 0.002112 1.0000\n Ge Ge1 1.0 0.655276 0.655276 0.49549 1.0000\n Ge Ge2 1.0 0.34431599999999996 0.34431600000000007 0.50496 1.0000\n Ge Ge3 1.0 0.34448300000000004 0.3444830000000001 0.8072779999999999 1.0000\n As As1 1.0 0.654695 0.6546950000000001 0.195594 1.0000\n As As2 1.0 0.8082340000000001 0.495927 0.8467769999999999 1.0000\n As As3 1.0 0.1943409999999999 0.5035820000000003 0.151421 1.0000\n As As4 1.0 0.4959270000000002 0.808234 0.8467769999999999 1.0000\n As As5 1.0 0.5035819999999999 0.194341 0.151421 1.0000\n As As6 1.0 0.15397899999999998 0.84732 0.65595 1.0000\n As As7 1.0 0.847264 0.150934 0.343778 1.0000\n As As8 1.0 0.15093399999999998 0.847264 0.343778 1.0000\n As As9 1.0 0.8473199999999999 0.15397899999999998 0.65595 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4Ge3As9Al\n_chemical_formula_sum \"Ni4 Ge3 As9 Al1\"\n_cell_length_a 7.2328248\n_cell_length_b 7.2328248\n_cell_length_c 8.28778353\n_cell_angle_alpha 55.02923720999999\n_cell_angle_beta 55.02923720999999\n_cell_angle_gamma 71.21250094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0008709999999999352 0.5009670000000002 0.498301 1.0000\n Ni Ni2 1.0 0.5009669999999997 0.0008710000000000072 0.498301 1.0000\n Ni Ni3 1.0 0.9971259999999998 0.500683 0.002112 1.0000\n Ni Ni4 1.0 0.5006829999999999 0.9971260000000001 0.002112 1.0000\n Ge Ge1 1.0 0.655276 0.655276 0.49549 1.0000\n Ge Ge2 1.0 0.34431599999999996 0.34431600000000007 0.50496 1.0000\n Ge Ge3 1.0 0.34448300000000004 0.3444830000000001 0.8072779999999999 1.0000\n As As1 1.0 0.654695 0.6546950000000001 0.195594 1.0000\n As As2 1.0 0.8082340000000001 0.495927 0.8467769999999999 1.0000\n As As3 1.0 0.1943409999999999 0.5035820000000003 0.151421 1.0000\n As As4 1.0 0.4959270000000002 0.808234 0.8467769999999999 1.0000\n As As5 1.0 0.5035819999999999 0.194341 0.151421 1.0000\n As As6 1.0 0.15397899999999998 0.84732 0.65595 1.0000\n As As7 1.0 0.847264 0.150934 0.343778 1.0000\n As As8 1.0 0.15093399999999998 0.847264 0.343778 1.0000\n As As9 1.0 0.8473199999999999 0.15397899999999998 0.65595 1.0000\n Al Al1 1.0 0.40713963999999986 0.33295116000000013 0.42412996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c898ac1f-1168-49aa-acf4-d11d4d7fcaf2", "mp_id": "mp-558350", "action_prompt": "Insert a Si atom in the line between atoms at indices 60 and 25, and the inserted atom must be 5.26 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24\n_chemical_formula_sum \"Zn16 Te8 Br16 O24\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn16Te8Br16O24Si\n_chemical_formula_sum \"Zn16 Te8 Br16 O24 Si1\"\n_cell_length_a 7.830681\n_cell_length_b 10.749647\n_cell_length_c 16.485903\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.399762 0.23542000000000002 0.9779610000000001 1.0000\n Zn Zn2 1.0 0.342425 0.9895700000000001 0.393169 1.0000\n Zn Zn3 1.0 0.657575 0.48957 0.893169 1.0000\n Zn Zn4 1.0 0.657575 0.01043 0.606831 1.0000\n Zn Zn5 1.0 0.600238 0.7645800000000001 0.022039 1.0000\n Zn Zn6 1.0 0.399762 0.26458 0.522039 1.0000\n Zn Zn7 1.0 0.842425 0.51043 0.393169 1.0000\n Zn Zn8 1.0 0.600238 0.73542 0.477961 1.0000\n Zn Zn9 1.0 0.842425 0.9895700000000001 0.106831 1.0000\n Zn Zn10 1.0 0.157575 0.01043 0.893169 1.0000\n Zn Zn11 1.0 0.342425 0.51043 0.106831 1.0000\n Zn Zn12 1.0 0.100238 0.7645800000000001 0.477961 1.0000\n Zn Zn13 1.0 0.899762 0.23542000000000002 0.522039 1.0000\n Zn Zn14 1.0 0.157575 0.48957 0.606831 1.0000\n Zn Zn15 1.0 0.100238 0.73542 0.022039 1.0000\n Zn Zn16 1.0 0.899762 0.26458 0.9779610000000001 1.0000\n Te Te1 1.0 0.788527 0.969353 0.407426 1.0000\n Te Te2 1.0 0.288527 0.530647 0.407426 1.0000\n Te Te3 1.0 0.711473 0.46935300000000013 0.592574 1.0000\n Te Te4 1.0 0.211473 0.46935300000000013 0.907426 1.0000\n Te Te5 1.0 0.288527 0.969353 0.092574 1.0000\n Te Te6 1.0 0.788527 0.530647 0.092574 1.0000\n Te Te7 1.0 0.211473 0.030647000000000008 0.592574 1.0000\n Te Te8 1.0 0.711473 0.030647000000000008 0.907426 1.0000\n Br Br1 1.0 0.342789 0.415587 0.709878 1.0000\n Br Br2 1.0 0.936159 0.294521 0.374373 1.0000\n Br Br3 1.0 0.157211 0.584413 0.209878 1.0000\n Br Br4 1.0 0.563841 0.705479 0.874373 1.0000\n Br Br5 1.0 0.157211 0.9155870000000003 0.290122 1.0000\n Br Br6 1.0 0.436159 0.294521 0.125627 1.0000\n Br Br7 1.0 0.063841 0.705479 0.625627 1.0000\n Br Br8 1.0 0.657211 0.584413 0.290122 1.0000\n Br Br9 1.0 0.936159 0.205479 0.125627 1.0000\n Br Br10 1.0 0.657211 0.9155870000000003 0.209878 1.0000\n Br Br11 1.0 0.342789 0.084413 0.790122 1.0000\n Br Br12 1.0 0.842789 0.415587 0.790122 1.0000\n Br Br13 1.0 0.436159 0.205479 0.374373 1.0000\n Br Br14 1.0 0.842789 0.084413 0.709878 1.0000\n Br Br15 1.0 0.063841 0.794521 0.874373 1.0000\n Br Br16 1.0 0.563841 0.794521 0.625627 1.0000\n O O1 1.0 0.85619 0.811943 0.448401 1.0000\n O O2 1.0 0.35619 0.688057 0.448401 1.0000\n O O3 1.0 0.64381 0.188057 0.948401 1.0000\n O O4 1.0 0.697873 0.558494 0.49054300000000006 1.0000\n O O5 1.0 0.197873 0.9415060000000002 0.49054300000000006 1.0000\n O O6 1.0 0.438197 0.092386 0.578909 1.0000\n O O7 1.0 0.197873 0.558494 0.009457 1.0000\n O O8 1.0 0.35619 0.811943 0.051599 1.0000\n O O9 1.0 0.561803 0.907614 0.421091 1.0000\n O O10 1.0 0.14381 0.188057 0.551599 1.0000\n O O11 1.0 0.697873 0.9415060000000002 0.009457 1.0000\n O O12 1.0 0.64381 0.311943 0.551599 1.0000\n O O13 1.0 0.302127 0.058494 0.990543 1.0000\n O O14 1.0 0.938197 0.407614 0.578909 1.0000\n O O15 1.0 0.561803 0.592386 0.078909 1.0000\n O O16 1.0 0.061803 0.907614 0.078909 1.0000\n O O17 1.0 0.802127 0.058494 0.509457 1.0000\n O O18 1.0 0.302127 0.44150600000000007 0.509457 1.0000\n O O19 1.0 0.061803 0.592386 0.421091 1.0000\n O O20 1.0 0.14381 0.311943 0.948401 1.0000\n O O21 1.0 0.85619 0.688057 0.051599 1.0000\n O O22 1.0 0.802127 0.44150600000000007 0.990543 1.0000\n O O23 1.0 0.438197 0.407614 0.921091 1.0000\n O O24 1.0 0.938197 0.092386 0.921091 1.0000\n Si Si1 1.0 0.917846099 0.384640744 0.300457754 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "317d71ed-fd89-4fc5-b7f9-9bc17c18eb3b", "mp_id": "mp-31502", "action_prompt": "Insert a He atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.35 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc2Cd14\n_chemical_formula_sum \"Sc2 Cd14\"\n_cell_length_a 6.23775799\n_cell_length_b 6.23775693\n_cell_length_c 9.31748608\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.08722032999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.52147821 0.47852179 0.75 1.0000\n Sc Sc2 1.0 0.47852179 0.52147821 0.25 1.0000\n Cd Cd1 1.0 0.59898693 0.99718798 0.75 1.0000\n Cd Cd2 1.0 0.40101307 0.00281202 0.25 1.0000\n Cd Cd3 1.0 0.9971879799999996 0.59898693 0.25 1.0000\n Cd Cd4 1.0 0.0028120199999999954 0.40101307 0.75 1.0000\n Cd Cd5 1.0 0.29115199 0.70884801 0.9821299099999999 1.0000\n Cd Cd6 1.0 0.70884801 0.29115199 0.48212990999999994 1.0000\n Cd Cd7 1.0 0.70884801 0.29115199 0.01787009 1.0000\n Cd Cd8 1.0 0.29115199 0.70884801 0.51787009 1.0000\n Cd Cd9 1.0 0.20984272 0.20984271999999998 0.0 1.0000\n Cd Cd10 1.0 0.79015728 0.79015728 0.4999999999999999 1.0000\n Cd Cd11 1.0 0.79015728 0.79015728 0.0 1.0000\n Cd Cd12 1.0 0.20984272 0.20984271999999998 0.4999999999999999 1.0000\n Cd Cd13 1.0 0.08716253999999993 0.9128374599999998 0.75 1.0000\n Cd Cd14 1.0 0.91283746 0.08716254 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc2Cd14He\n_chemical_formula_sum \"Sc2 Cd14 He1\"\n_cell_length_a 6.23775799\n_cell_length_b 6.23775693\n_cell_length_c 9.31748608\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.08722032999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.52147821 0.47852179 0.75 1.0000\n Sc Sc2 1.0 0.47852179 0.52147821 0.25 1.0000\n Cd Cd1 1.0 0.59898693 0.99718798 0.75 1.0000\n Cd Cd2 1.0 0.40101307 0.00281202 0.25 1.0000\n Cd Cd3 1.0 0.9971879799999996 0.59898693 0.25 1.0000\n Cd Cd4 1.0 0.0028120199999999954 0.40101307 0.75 1.0000\n Cd Cd5 1.0 0.29115199 0.70884801 0.9821299099999999 1.0000\n Cd Cd6 1.0 0.70884801 0.29115199 0.48212990999999994 1.0000\n Cd Cd7 1.0 0.70884801 0.29115199 0.01787009 1.0000\n Cd Cd8 1.0 0.29115199 0.70884801 0.51787009 1.0000\n Cd Cd9 1.0 0.20984272 0.20984271999999998 0.0 1.0000\n Cd Cd10 1.0 0.79015728 0.79015728 0.4999999999999999 1.0000\n Cd Cd11 1.0 0.79015728 0.79015728 0.0 1.0000\n Cd Cd12 1.0 0.20984272 0.20984271999999998 0.4999999999999999 1.0000\n Cd Cd13 1.0 0.08716253999999993 0.9128374599999998 0.75 1.0000\n Cd Cd14 1.0 0.91283746 0.08716254 0.25 1.0000\n He He1 1.0 0.6876752225999999 0.31232477740000003 0.51239923017 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44a49e86-e993-488e-b7cf-9231bcba4093", "mp_id": "mp-1102412", "action_prompt": "Insert a Mg atom in the line between atoms at indices 1 and 4, and the inserted atom must be 3.06 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4O8\n_chemical_formula_sum \"Cr4 O8\"\n_cell_length_a 4.26593859\n_cell_length_b 4.87969859\n_cell_length_c 5.36925859\n_cell_angle_alpha 90.0002688\n_cell_angle_beta 90.0000897\n_cell_angle_gamma 90.0042059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4999996 0.24999826 0.6455514 1.0000\n Cr Cr2 1.0 5.9200000000000196e-06 0.7500011800000003 0.85435828 1.0000\n Cr Cr3 1.0 0.49999542 0.75000406 0.35442615000000005 1.0000\n Cr Cr4 1.0 3.54e-06 0.24999693 0.14566615 1.0000\n O O1 1.0 0.76457359 0.08291808000000002 0.8828837 1.0000\n O O2 1.0 0.73534431 0.58286581 0.61705543 1.0000\n O O3 1.0 0.26466407 0.91713349 0.61705747 1.0000\n O O4 1.0 0.23543442000000003 0.41708316000000006 0.88288617 1.0000\n O O5 1.0 0.2354122 0.9171050800000001 0.117157 1.0000\n O O6 1.0 0.26466384 0.41713154 0.3829016200000001 1.0000\n O O7 1.0 0.73532427 0.08287053000000001 0.38290044 1.0000\n O O8 1.0 0.76457981 0.58289388 0.1171572 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4O8Mg\n_chemical_formula_sum \"Cr4 O8 Mg1\"\n_cell_length_a 4.26593859\n_cell_length_b 4.87969859\n_cell_length_c 5.36925859\n_cell_angle_alpha 90.0002688\n_cell_angle_beta 90.0000897\n_cell_angle_gamma 90.0042059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.4999996 0.24999826 0.6455514 1.0000\n Cr Cr2 1.0 5.9200000000000196e-06 0.7500011800000003 0.85435828 1.0000\n Cr Cr3 1.0 0.49999542 0.75000406 0.35442615000000005 1.0000\n Cr Cr4 1.0 3.54e-06 0.24999693 0.14566615 1.0000\n O O1 1.0 0.76457359 0.08291808000000002 0.8828837 1.0000\n O O2 1.0 0.73534431 0.58286581 0.61705543 1.0000\n O O3 1.0 0.26466407 0.91713349 0.61705747 1.0000\n O O4 1.0 0.23543442000000003 0.41708316000000006 0.88288617 1.0000\n O O5 1.0 0.2354122 0.9171050800000001 0.117157 1.0000\n O O6 1.0 0.26466384 0.41713154 0.3829016200000001 1.0000\n O O7 1.0 0.73532427 0.08287053000000001 0.38290044 1.0000\n O O8 1.0 0.76457981 0.58289388 0.1171572 1.0000\n Mg Mg1 1.0 0.50767885288 0.3070580016 0.87329915888 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f32d99dd-1844-4723-a10e-c8d52efdc7f8", "mp_id": "mp-1214552", "action_prompt": "Insert a Ba atom in the line between atoms at indices 27 and 44, and the inserted atom must be 0.57 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu6Si40\n_chemical_formula_sum \"Ba8 Cu6 Si40\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu6Si40Ba\n_chemical_formula_sum \"Ba9 Cu6 Si40\"\n_cell_length_a 10.34362496\n_cell_length_b 10.34362754\n_cell_length_c 10.34364734\n_cell_angle_alpha 89.99996754\n_cell_angle_beta 89.99998226999999\n_cell_angle_gamma 89.99998272000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 8.400000000000001e-07 0.9999989 0.99999881 1.0000\n Ba Ba2 1.0 0.4999988000000001 0.50000117 0.50000106 1.0000\n Ba Ba3 1.0 0.25000877 0.9999986 0.50000164 1.0000\n Ba Ba4 1.0 0.74999099 0.9999984099999999 0.50000169 1.0000\n Ba Ba5 1.0 0.49999854999999993 0.24999649 0.9999983 1.0000\n Ba Ba6 1.0 0.49999854 0.75000352 0.99999811 1.0000\n Ba Ba7 1.0 1.0800000000000002e-06 0.50000131 0.24999513 1.0000\n Ba Ba8 1.0 1.23e-06 0.50000151 0.75000494 1.0000\n Cu Cu1 1.0 0.25002597 0.50000161 0.9999976400000001 1.0000\n Cu Cu2 1.0 0.74997299 0.50000258 0.99999723 1.0000\n Cu Cu3 1.0 6.79e-06 0.24999212 0.50000348 1.0000\n Cu Cu4 1.0 6.109999999999999e-06 0.75000793 0.5000032 1.0000\n Cu Cu5 1.0 0.49999503 0.99999807 0.24997901000000006 1.0000\n Cu Cu6 1.0 0.49999587 0.9999970999999999 0.7500214500000001 1.0000\n Si Si1 1.0 3.2999999999999996e-07 0.11959485 0.31142738 1.0000\n Si Si2 1.0 2.799999999999999e-07 0.88040424 0.6885727300000001 1.0000\n Si Si3 1.0 2.0999999999999984e-07 0.8804041700000002 0.31142758 1.0000\n Si Si4 1.0 4.100000000000001e-07 0.11959494 0.68857271 1.0000\n Si Si5 1.0 0.31143088 0.99999981 0.11959463 1.0000\n Si Si6 1.0 0.61959305 0.50000019 0.18857039 1.0000\n Si Si7 1.0 0.68856818 0.9999996499999999 0.88040415 1.0000\n Si Si8 1.0 0.38040513 0.50000011 0.81143007 1.0000\n Si Si9 1.0 0.31143126 0.99999964 0.8804044300000001 1.0000\n Si Si10 1.0 0.38040528 0.50000029 0.18856997 1.0000\n Si Si11 1.0 0.68856821 0.9999998000000001 0.1195948 1.0000\n Si Si12 1.0 0.61959308 0.50000014 0.8114294000000001 1.0000\n Si Si13 1.0 0.11959969000000001 0.31143174 0.9999995800000002 1.0000\n Si Si14 1.0 0.49999934 0.81143277 0.38040165 1.0000\n Si Si15 1.0 0.88040101 0.68856849 0.9999997900000002 1.0000\n Si Si16 1.0 0.4999994200000001 0.18856684 0.61959929 1.0000\n Si Si17 1.0 0.11959995 0.68856803 0.9999997600000002 1.0000\n Si Si18 1.0 0.49999949000000005 0.18856737 0.38040163 1.0000\n Si Si19 1.0 0.8804010499999999 0.31143144 0.99999964 1.0000\n Si Si20 1.0 0.49999949000000005 0.81143287 0.61959931 1.0000\n Si Si21 1.0 0.18857266 0.61959735 0.5000004 1.0000\n Si Si22 1.0 0.81142785 0.38040319 0.50000031 1.0000\n Si Si23 1.0 0.18857302 0.38040383 0.50000021 1.0000\n Si Si24 1.0 0.81142771 0.61959736 0.50000018 1.0000\n Si Si25 1.0 0.18394929 0.18394259 0.18393765 1.0000\n Si Si26 1.0 0.8160510599999999 0.81605776 0.8160580500000001 1.0000\n Si Si27 1.0 0.81605073 0.8160577 0.18393991 1.0000\n Si Si28 1.0 0.8160508000000001 0.18394189 0.8160598200000001 1.0000\n Si Si29 1.0 0.68393661 0.68394643 0.31605371 1.0000\n Si Si30 1.0 0.18394953 0.1839423 0.816062 1.0000\n Si Si31 1.0 0.18394928 0.81605724 0.18393773 1.0000\n Si Si32 1.0 0.31606137 0.31605492 0.68394798 1.0000\n Si Si33 1.0 0.18394939 0.81605724 0.8160620600000001 1.0000\n Si Si34 1.0 0.31606254 0.31605653 0.31605115000000006 1.0000\n Si Si35 1.0 0.8160508599999999 0.18394196 0.1839398 1.0000\n Si Si36 1.0 0.68393805 0.68394548 0.6839477200000001 1.0000\n Si Si37 1.0 0.68393799 0.31605463 0.68394779 1.0000\n Si Si38 1.0 0.31606116 0.68394526 0.3160524 1.0000\n Si Si39 1.0 0.31606261 0.68394381 0.68394904 1.0000\n Si Si40 1.0 0.68393821 0.31605486 0.31605250000000007 1.0000\n Ba Ba9 1.0 0.4532239311200001 0.8121171915600001 0.35132498984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4c001e4-253c-4ae1-8131-5ce4ff1d1262", "mp_id": "mp-1223668", "action_prompt": "Insert a La atom in the line between atoms at indices 6 and 12, and the inserted atom must be 7.62 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMnSn3O8\n_chemical_formula_sum \"K1 Mn1 Sn3 O8\"\n_cell_length_a 7.554677\n_cell_length_b 7.554677\n_cell_length_c 10.45240758\n_cell_angle_alpha 47.099600049999985\n_cell_angle_beta 47.099600049999985\n_cell_angle_gamma 24.819459619999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4957790000000001 0.495779 0.0033619999999999987 1.0000\n Mn Mn1 1.0 0.165763 0.16576300000000002 0.18245 1.0000\n Sn Sn1 1.0 0.8297719999999997 0.829772 0.829025 1.0000\n Sn Sn2 1.0 0.6517920000000003 0.651792 0.506281 1.0000\n Sn Sn3 1.0 0.356929 0.35692900000000005 0.478811 1.0000\n O O1 1.0 0.16356500000000013 0.16356500000000002 0.3726159999999999 1.0000\n O O2 1.0 0.8299349999999996 0.8299349999999999 0.630837 1.0000\n O O3 1.0 0.457288 0.4572879999999999 0.707682 1.0000\n O O4 1.0 0.5464769999999999 0.5464770000000002 0.28925099999999987 1.0000\n O O5 1.0 0.19838699999999987 0.198387 0.95835 1.0000\n O O6 1.0 0.7984159999999999 0.798416 0.05362199999999999 1.0000\n O O7 1.0 0.8486499999999999 0.8486500000000001 0.350109 1.0000\n O O8 1.0 0.15724700000000028 0.15724700000000016 0.6376059999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMnSn3O8La\n_chemical_formula_sum \"K1 Mn1 Sn3 O8 La1\"\n_cell_length_a 7.554677\n_cell_length_b 7.554677\n_cell_length_c 10.45240758\n_cell_angle_alpha 47.099600049999985\n_cell_angle_beta 47.099600049999985\n_cell_angle_gamma 24.819459619999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4957790000000001 0.495779 0.0033619999999999987 1.0000\n Mn Mn1 1.0 0.165763 0.16576300000000002 0.18245 1.0000\n Sn Sn1 1.0 0.8297719999999997 0.829772 0.829025 1.0000\n Sn Sn2 1.0 0.6517920000000003 0.651792 0.506281 1.0000\n Sn Sn3 1.0 0.356929 0.35692900000000005 0.478811 1.0000\n O O1 1.0 0.16356500000000013 0.16356500000000002 0.3726159999999999 1.0000\n O O2 1.0 0.8299349999999996 0.8299349999999999 0.630837 1.0000\n O O3 1.0 0.457288 0.4572879999999999 0.707682 1.0000\n O O4 1.0 0.5464769999999999 0.5464770000000002 0.28925099999999987 1.0000\n O O5 1.0 0.19838699999999987 0.198387 0.95835 1.0000\n O O6 1.0 0.7984159999999999 0.798416 0.05362199999999999 1.0000\n O O7 1.0 0.8486499999999999 0.8486500000000001 0.350109 1.0000\n O O8 1.0 0.15724700000000028 0.15724700000000016 0.6376059999999997 1.0000\n La La1 1.0 0.3112925520000001 0.31129255200000006 0.6360558989999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "004084eb-ae2a-495d-aec7-42c4a576c655", "mp_id": "mp-18010", "action_prompt": "Insert a Ir atom in the line between atoms at indices 22 and 2, and the inserted atom must be 0.79 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta4Pd6Se16\n_chemical_formula_sum \"Ta4 Pd6 Se16\"\n_cell_length_a 3.58290865\n_cell_length_b 11.12606605\n_cell_length_c 15.47467255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.5 0.6958529 0.37495653999999984 1.0000\n Ta Ta2 1.0 0.5 0.3041471 0.62504346 1.0000\n Ta Ta3 1.0 0.5 0.19585289999999994 0.12504346 1.0000\n Ta Ta4 1.0 0.5 0.8041471 0.87495654 1.0000\n Pd Pd1 1.0 0.0 0.8522620399999999 0.27509664999999994 1.0000\n Pd Pd2 1.0 0.0 0.14773796 0.72490335 1.0000\n Pd Pd3 1.0 0.0 0.35226203999999994 0.22490335 1.0000\n Pd Pd4 1.0 0.0 0.64773796 0.77509665 1.0000\n Pd Pd5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd6 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.5 0.9256835899999998 0.37240696 1.0000\n Se Se2 1.0 0.5 0.07431641 0.62759304 1.0000\n Se Se3 1.0 0.5 0.42568358999999995 0.12759304 1.0000\n Se Se4 1.0 0.5 0.57431641 0.87240696 1.0000\n Se Se5 1.0 0.5 0.72607345 0.21134497 1.0000\n Se Se6 1.0 0.5 0.27392655 0.78865503 1.0000\n Se Se7 1.0 0.5 0.22607344999999998 0.28865502999999987 1.0000\n Se Se8 1.0 0.5 0.77392655 0.71134497 1.0000\n Se Se9 1.0 0.0 0.5275643 0.34331518 1.0000\n Se Se10 1.0 0.0 0.4724357 0.6566848199999998 1.0000\n Se Se11 1.0 0.0 0.77926828 0.99745411 1.0000\n Se Se12 1.0 0.0 0.22073171999999996 0.00254589 1.0000\n Se Se13 1.0 0.0 0.27926828 0.50254589 1.0000\n Se Se14 1.0 0.0 0.72073172 0.49745411 1.0000\n Se Se15 1.0 0.0 0.9724356999999999 0.84331518 1.0000\n Se Se16 1.0 0.0 0.027564299999999996 0.15668482 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta4Pd6Se16Ir\n_chemical_formula_sum \"Ta4 Pd6 Se16 Ir1\"\n_cell_length_a 3.58290865\n_cell_length_b 11.12606605\n_cell_length_c 15.47467255\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.5 0.6958529 0.37495653999999984 1.0000\n Ta Ta2 1.0 0.5 0.3041471 0.62504346 1.0000\n Ta Ta3 1.0 0.5 0.19585289999999994 0.12504346 1.0000\n Ta Ta4 1.0 0.5 0.8041471 0.87495654 1.0000\n Pd Pd1 1.0 0.0 0.8522620399999999 0.27509664999999994 1.0000\n Pd Pd2 1.0 0.0 0.14773796 0.72490335 1.0000\n Pd Pd3 1.0 0.0 0.35226203999999994 0.22490335 1.0000\n Pd Pd4 1.0 0.0 0.64773796 0.77509665 1.0000\n Pd Pd5 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Pd Pd6 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.5 0.9256835899999998 0.37240696 1.0000\n Se Se2 1.0 0.5 0.07431641 0.62759304 1.0000\n Se Se3 1.0 0.5 0.42568358999999995 0.12759304 1.0000\n Se Se4 1.0 0.5 0.57431641 0.87240696 1.0000\n Se Se5 1.0 0.5 0.72607345 0.21134497 1.0000\n Se Se6 1.0 0.5 0.27392655 0.78865503 1.0000\n Se Se7 1.0 0.5 0.22607344999999998 0.28865502999999987 1.0000\n Se Se8 1.0 0.5 0.77392655 0.71134497 1.0000\n Se Se9 1.0 0.0 0.5275643 0.34331518 1.0000\n Se Se10 1.0 0.0 0.4724357 0.6566848199999998 1.0000\n Se Se11 1.0 0.0 0.77926828 0.99745411 1.0000\n Se Se12 1.0 0.0 0.22073171999999996 0.00254589 1.0000\n Se Se13 1.0 0.0 0.27926828 0.50254589 1.0000\n Se Se14 1.0 0.0 0.72073172 0.49745411 1.0000\n Se Se15 1.0 0.0 0.9724356999999999 0.84331518 1.0000\n Se Se16 1.0 0.0 0.027564299999999996 0.15668482 1.0000\n Ir Ir1 1.0 0.064 0.26859111135999997 0.45422557896 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a985f17f-e39e-498e-a0ad-c233377ba2bb", "mp_id": "mp-1519716", "action_prompt": "Insert a Rf atom in the line between atoms at indices 19 and 16, and the inserted atom must be 2.43 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Mg4Bi8O24\n_chemical_formula_sum \"Pr4 Mg4 Bi8 O24\"\n_cell_length_a 8.43650062\n_cell_length_b 8.43650062\n_cell_length_c 8.43650062\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.25 0.75 0.75 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.75 0.75 0.25 1.0000\n Mg Mg1 1.0 0.75 0.75 0.75 1.0000\n Mg Mg2 1.0 0.75 0.25 0.25 1.0000\n Mg Mg3 1.0 0.25 0.75 0.25 1.0000\n Mg Mg4 1.0 0.25 0.25 0.75 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.0 0.0 1.0000\n Bi Bi3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Bi Bi5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Bi Bi6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.19959455000000004 0.32189511 0.51557534 1.0000\n O O2 1.0 0.19959455000000004 0.67810489 0.48442466000000006 1.0000\n O O3 1.0 0.8004054500000001 0.32189511 0.48442466000000006 1.0000\n O O4 1.0 0.8004054500000001 0.67810489 0.51557534 1.0000\n O O5 1.0 0.32189511 0.51557534 0.19959455000000004 1.0000\n O O6 1.0 0.67810489 0.48442466000000006 0.19959455000000004 1.0000\n O O7 1.0 0.32189511 0.48442466000000006 0.8004054500000001 1.0000\n O O8 1.0 0.67810489 0.51557534 0.8004054500000001 1.0000\n O O9 1.0 0.51557534 0.19959455000000004 0.32189511 1.0000\n O O10 1.0 0.48442466000000006 0.19959455000000004 0.67810489 1.0000\n O O11 1.0 0.48442466000000006 0.8004054500000001 0.32189511 1.0000\n O O12 1.0 0.51557534 0.8004054500000001 0.67810489 1.0000\n O O13 1.0 0.30040545 0.17810489 0.98442466 1.0000\n O O14 1.0 0.30040545 0.82189511 0.01557534 1.0000\n O O15 1.0 0.69959455 0.17810489 0.01557534 1.0000\n O O16 1.0 0.69959455 0.82189511 0.98442466 1.0000\n O O17 1.0 0.17810489 0.98442466 0.30040545 1.0000\n O O18 1.0 0.82189511 0.01557534 0.30040545 1.0000\n O O19 1.0 0.17810489 0.01557534 0.69959455 1.0000\n O O20 1.0 0.82189511 0.98442466 0.69959455 1.0000\n O O21 1.0 0.98442466 0.30040545 0.17810489 1.0000\n O O22 1.0 0.01557534 0.30040545 0.82189511 1.0000\n O O23 1.0 0.01557534 0.69959455 0.17810489 1.0000\n O O24 1.0 0.98442466 0.69959455 0.82189511 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Mg4Bi8O24Rf\n_chemical_formula_sum \"Pr4 Mg4 Bi8 O24 Rf1\"\n_cell_length_a 8.43650062\n_cell_length_b 8.43650062\n_cell_length_c 8.43650062\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.25 0.75 0.75 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.75 0.75 0.25 1.0000\n Mg Mg1 1.0 0.75 0.75 0.75 1.0000\n Mg Mg2 1.0 0.75 0.25 0.25 1.0000\n Mg Mg3 1.0 0.25 0.75 0.25 1.0000\n Mg Mg4 1.0 0.25 0.25 0.75 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.0 0.0 1.0000\n Bi Bi3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Bi Bi5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Bi Bi6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.19959455000000004 0.32189511 0.51557534 1.0000\n O O2 1.0 0.19959455000000004 0.67810489 0.48442466000000006 1.0000\n O O3 1.0 0.8004054500000001 0.32189511 0.48442466000000006 1.0000\n O O4 1.0 0.8004054500000001 0.67810489 0.51557534 1.0000\n O O5 1.0 0.32189511 0.51557534 0.19959455000000004 1.0000\n O O6 1.0 0.67810489 0.48442466000000006 0.19959455000000004 1.0000\n O O7 1.0 0.32189511 0.48442466000000006 0.8004054500000001 1.0000\n O O8 1.0 0.67810489 0.51557534 0.8004054500000001 1.0000\n O O9 1.0 0.51557534 0.19959455000000004 0.32189511 1.0000\n O O10 1.0 0.48442466000000006 0.19959455000000004 0.67810489 1.0000\n O O11 1.0 0.48442466000000006 0.8004054500000001 0.32189511 1.0000\n O O12 1.0 0.51557534 0.8004054500000001 0.67810489 1.0000\n O O13 1.0 0.30040545 0.17810489 0.98442466 1.0000\n O O14 1.0 0.30040545 0.82189511 0.01557534 1.0000\n O O15 1.0 0.69959455 0.17810489 0.01557534 1.0000\n O O16 1.0 0.69959455 0.82189511 0.98442466 1.0000\n O O17 1.0 0.17810489 0.98442466 0.30040545 1.0000\n O O18 1.0 0.82189511 0.01557534 0.30040545 1.0000\n O O19 1.0 0.17810489 0.01557534 0.69959455 1.0000\n O O20 1.0 0.82189511 0.98442466 0.69959455 1.0000\n O O21 1.0 0.98442466 0.30040545 0.17810489 1.0000\n O O22 1.0 0.01557534 0.30040545 0.82189511 1.0000\n O O23 1.0 0.01557534 0.69959455 0.17810489 1.0000\n O O24 1.0 0.98442466 0.69959455 0.82189511 1.0000\n Rf Rf1 1.0 0.5522705483000001 0.5309902508600001 0.51557534 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6edb2cf-8dba-4e84-9534-5b44b87aa40d", "mp_id": "mp-20083", "action_prompt": "Insert a Cf atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.04 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Cu4Si4\n_chemical_formula_sum \"Sc4 Cu4 Si4\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Cu4Si4Cf\n_chemical_formula_sum \"Sc4 Cu4 Si4 Cf1\"\n_cell_length_a 3.94833885\n_cell_length_b 6.53023046\n_cell_length_c 7.16051603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.7500000000000001 0.99246193 0.80554991 1.0000\n Sc Sc2 1.0 0.25 0.50753807 0.30554991 1.0000\n Sc Sc3 1.0 0.7500000000000001 0.49246193 0.69445009 1.0000\n Sc Sc4 1.0 0.25 0.00753807 0.19445009 1.0000\n Cu Cu1 1.0 0.25 0.6569140800000001 0.93382615 1.0000\n Cu Cu2 1.0 0.25 0.15691408 0.56617385 1.0000\n Cu Cu3 1.0 0.7500000000000001 0.84308592 0.43382615 1.0000\n Cu Cu4 1.0 0.7500000000000001 0.34308592 0.06617385 1.0000\n Si Si1 1.0 0.25 0.27446497 0.89164524 1.0000\n Si Si2 1.0 0.25 0.77446497 0.60835476 1.0000\n Si Si3 1.0 0.7500000000000001 0.72553503 0.10835476 1.0000\n Si Si4 1.0 0.7500000000000001 0.22553503000000003 0.39164524 1.0000\n Cf Cf1 1.0 0.4345 0.8549058482400002 0.68111977035 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19938e25-ab95-475d-b178-7c7212908f85", "mp_id": "mp-772223", "action_prompt": "Insert a Ir atom in the line between atoms at indices 19 and 42, and the inserted atom must be 2.91 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Fe4B8O24\n_chemical_formula_sum \"Na12 Fe4 B8 O24\"\n_cell_length_a 9.571733\n_cell_length_b 5.551744\n_cell_length_c 11.52601236\n_cell_angle_alpha 65.20747392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.967872 0.5009010000000002 0.344718 1.0000\n Na Na2 1.0 0.660393 0.46024 0.37509899999999996 1.0000\n Na Na3 1.0 0.9886829999999999 0.9244310000000001 0.887741 1.0000\n Na Na4 1.0 0.16039299999999995 0.53976 0.124901 1.0000\n Na Na5 1.0 0.4886829999999999 0.0755690000000001 0.6122589999999999 1.0000\n Na Na6 1.0 0.46787199999999995 0.499099 0.155282 1.0000\n Na Na7 1.0 0.5321279999999999 0.500901 0.844718 1.0000\n Na Na8 1.0 0.511317 0.924431 0.387741 1.0000\n Na Na9 1.0 0.8396069999999999 0.46024 0.875099 1.0000\n Na Na10 1.0 0.011316999999999999 0.075569 0.112259 1.0000\n Na Na11 1.0 0.339607 0.5397600000000002 0.6249009999999999 1.0000\n Na Na12 1.0 0.032128 0.4990990000000001 0.6552819999999999 1.0000\n Fe Fe1 1.0 0.320963 0.9799700000000002 0.874827 1.0000\n Fe Fe2 1.0 0.820963 0.020030000000000023 0.625173 1.0000\n Fe Fe3 1.0 0.179037 0.9799700000000001 0.374827 1.0000\n Fe Fe4 1.0 0.679037 0.020030000000000003 0.125173 1.0000\n B B1 1.0 0.3118119999999999 0.4489950000000001 0.38198299999999996 1.0000\n B B2 1.0 0.652633 0.9774130000000001 0.867561 1.0000\n B B3 1.0 0.8118119999999999 0.551005 0.118017 1.0000\n B B4 1.0 0.15263299999999996 0.022586999999999968 0.632439 1.0000\n B B5 1.0 0.847367 0.9774130000000002 0.36756099999999997 1.0000\n B B6 1.0 0.188188 0.4489950000000001 0.8819829999999999 1.0000\n B B7 1.0 0.3473669999999999 0.022587000000000027 0.13243899999999997 1.0000\n B B8 1.0 0.688188 0.5510050000000001 0.6180169999999999 1.0000\n O O1 1.0 0.3245819999999999 0.866831 0.066839 1.0000\n O O2 1.0 0.6965249999999997 0.32591700000000007 0.592246 1.0000\n O O3 1.0 0.936186 0.675042 0.113389 1.0000\n O O4 1.0 0.26319699999999996 0.11159900000000003 0.682115 1.0000\n O O5 1.0 0.6882999999999999 0.645511 0.15029699999999996 1.0000\n O O6 1.0 0.015412999999999998 0.08948699999999996 0.652515 1.0000\n O O7 1.0 0.18829999999999997 0.35448899999999994 0.349703 1.0000\n O O8 1.0 0.5154129999999999 0.910513 0.8474849999999999 1.0000\n O O9 1.0 0.7631969999999999 0.8884010000000003 0.8178849999999999 1.0000\n O O10 1.0 0.43618599999999996 0.324958 0.3866109999999999 1.0000\n O O11 1.0 0.824582 0.133169 0.433161 1.0000\n O O12 1.0 0.196525 0.6740830000000001 0.9077539999999997 1.0000\n O O13 1.0 0.803475 0.32591699999999996 0.092246 1.0000\n O O14 1.0 0.17541799999999996 0.8668310000000001 0.5668389999999999 1.0000\n O O15 1.0 0.5638139999999999 0.675042 0.613389 1.0000\n O O16 1.0 0.23680299999999999 0.11159900000000003 0.182115 1.0000\n O O17 1.0 0.484587 0.08948699999999997 0.152515 1.0000\n O O18 1.0 0.8117 0.645511 0.650297 1.0000\n O O19 1.0 0.9845869999999999 0.910513 0.34748499999999993 1.0000\n O O20 1.0 0.3116999999999999 0.35448900000000033 0.8497029999999999 1.0000\n O O21 1.0 0.736803 0.888401 0.317885 1.0000\n O O22 1.0 0.063814 0.32495799999999997 0.886611 1.0000\n O O23 1.0 0.303475 0.6740830000000002 0.407754 1.0000\n O O24 1.0 0.6754179999999999 0.133169 0.933161 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Fe4B8O24Ir\n_chemical_formula_sum \"Na12 Fe4 B8 O24 Ir1\"\n_cell_length_a 9.571733\n_cell_length_b 5.551744\n_cell_length_c 11.52601236\n_cell_angle_alpha 65.20747392\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.967872 0.5009010000000002 0.344718 1.0000\n Na Na2 1.0 0.660393 0.46024 0.37509899999999996 1.0000\n Na Na3 1.0 0.9886829999999999 0.9244310000000001 0.887741 1.0000\n Na Na4 1.0 0.16039299999999995 0.53976 0.124901 1.0000\n Na Na5 1.0 0.4886829999999999 0.0755690000000001 0.6122589999999999 1.0000\n Na Na6 1.0 0.46787199999999995 0.499099 0.155282 1.0000\n Na Na7 1.0 0.5321279999999999 0.500901 0.844718 1.0000\n Na Na8 1.0 0.511317 0.924431 0.387741 1.0000\n Na Na9 1.0 0.8396069999999999 0.46024 0.875099 1.0000\n Na Na10 1.0 0.011316999999999999 0.075569 0.112259 1.0000\n Na Na11 1.0 0.339607 0.5397600000000002 0.6249009999999999 1.0000\n Na Na12 1.0 0.032128 0.4990990000000001 0.6552819999999999 1.0000\n Fe Fe1 1.0 0.320963 0.9799700000000002 0.874827 1.0000\n Fe Fe2 1.0 0.820963 0.020030000000000023 0.625173 1.0000\n Fe Fe3 1.0 0.179037 0.9799700000000001 0.374827 1.0000\n Fe Fe4 1.0 0.679037 0.020030000000000003 0.125173 1.0000\n B B1 1.0 0.3118119999999999 0.4489950000000001 0.38198299999999996 1.0000\n B B2 1.0 0.652633 0.9774130000000001 0.867561 1.0000\n B B3 1.0 0.8118119999999999 0.551005 0.118017 1.0000\n B B4 1.0 0.15263299999999996 0.022586999999999968 0.632439 1.0000\n B B5 1.0 0.847367 0.9774130000000002 0.36756099999999997 1.0000\n B B6 1.0 0.188188 0.4489950000000001 0.8819829999999999 1.0000\n B B7 1.0 0.3473669999999999 0.022587000000000027 0.13243899999999997 1.0000\n B B8 1.0 0.688188 0.5510050000000001 0.6180169999999999 1.0000\n O O1 1.0 0.3245819999999999 0.866831 0.066839 1.0000\n O O2 1.0 0.6965249999999997 0.32591700000000007 0.592246 1.0000\n O O3 1.0 0.936186 0.675042 0.113389 1.0000\n O O4 1.0 0.26319699999999996 0.11159900000000003 0.682115 1.0000\n O O5 1.0 0.6882999999999999 0.645511 0.15029699999999996 1.0000\n O O6 1.0 0.015412999999999998 0.08948699999999996 0.652515 1.0000\n O O7 1.0 0.18829999999999997 0.35448899999999994 0.349703 1.0000\n O O8 1.0 0.5154129999999999 0.910513 0.8474849999999999 1.0000\n O O9 1.0 0.7631969999999999 0.8884010000000003 0.8178849999999999 1.0000\n O O10 1.0 0.43618599999999996 0.324958 0.3866109999999999 1.0000\n O O11 1.0 0.824582 0.133169 0.433161 1.0000\n O O12 1.0 0.196525 0.6740830000000001 0.9077539999999997 1.0000\n O O13 1.0 0.803475 0.32591699999999996 0.092246 1.0000\n O O14 1.0 0.17541799999999996 0.8668310000000001 0.5668389999999999 1.0000\n O O15 1.0 0.5638139999999999 0.675042 0.613389 1.0000\n O O16 1.0 0.23680299999999999 0.11159900000000003 0.182115 1.0000\n O O17 1.0 0.484587 0.08948699999999997 0.152515 1.0000\n O O18 1.0 0.8117 0.645511 0.650297 1.0000\n O O19 1.0 0.9845869999999999 0.910513 0.34748499999999993 1.0000\n O O20 1.0 0.3116999999999999 0.35448900000000033 0.8497029999999999 1.0000\n O O21 1.0 0.736803 0.888401 0.317885 1.0000\n O O22 1.0 0.063814 0.32495799999999997 0.886611 1.0000\n O O23 1.0 0.303475 0.6740830000000002 0.407754 1.0000\n O O24 1.0 0.6754179999999999 0.133169 0.933161 1.0000\n Ir Ir1 1.0 0.415530464 0.3031716159999999 0.542393536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1224a54-e7c4-4e00-a620-86c1a029fadc", "mp_id": "mp-1026412", "action_prompt": "Insert a W atom in the line between atoms at indices 7 and 0, and the inserted atom must be 0.43 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg14Sn\n_chemical_formula_sum \"Ba1 Mg14 Sn1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg14SnW\n_chemical_formula_sum \"Ba1 Mg14 Sn1 W1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n W W1 1.0 0.31737348811999994 0.18262651187999998 0.39560269468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d00062b8-26de-417f-93c4-44608c3fcb7a", "mp_id": "mp-762529", "action_prompt": "Insert a Ta atom in the line between atoms at indices 12 and 9, and the inserted atom must be 4.51 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe5O10\n_chemical_formula_sum \"Li2 Fe5 O10\"\n_cell_length_a 5.15872651\n_cell_length_b 5.141084059999999\n_cell_length_c 7.86355912\n_cell_angle_alpha 109.15005001\n_cell_angle_beta 100.73781788\n_cell_angle_gamma 101.34705274\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23513400000000004 0.934163 0.42545 1.0000\n Li Li2 1.0 0.764866 0.06583700000000005 0.5745500000000001 1.0000\n Fe Fe1 1.0 0.114455 0.698182 0.689638 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 0.687997 0.876639 0.886906 1.0000\n Fe Fe4 1.0 0.312003 0.123361 0.11309400000000004 1.0000\n Fe Fe5 1.0 0.885545 0.3018179999999999 0.310362 1.0000\n O O1 1.0 0.034103 0.10225700000000004 0.864246 1.0000\n O O2 1.0 0.08862300000000001 0.29045 0.51886 1.0000\n O O3 1.0 0.324813 0.718811 0.930002 1.0000\n O O4 1.0 0.193742 0.47269299999999986 0.22686900000000007 1.0000\n O O5 1.0 0.447004 0.890064 0.671457 1.0000\n O O6 1.0 0.552996 0.10993600000000003 0.328543 1.0000\n O O7 1.0 0.8062580000000001 0.527307 0.7731310000000001 1.0000\n O O8 1.0 0.6751870000000002 0.281189 0.06999800000000002 1.0000\n O O9 1.0 0.911378 0.70955 0.48114000000000007 1.0000\n O O10 1.0 0.9658969999999999 0.897743 0.135754 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe5O10Ta\n_chemical_formula_sum \"Li2 Fe5 O10 Ta1\"\n_cell_length_a 5.15872651\n_cell_length_b 5.141084059999999\n_cell_length_c 7.86355912\n_cell_angle_alpha 109.15005001\n_cell_angle_beta 100.73781788\n_cell_angle_gamma 101.34705274\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.23513400000000004 0.934163 0.42545 1.0000\n Li Li2 1.0 0.764866 0.06583700000000005 0.5745500000000001 1.0000\n Fe Fe1 1.0 0.114455 0.698182 0.689638 1.0000\n Fe Fe2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Fe Fe3 1.0 0.687997 0.876639 0.886906 1.0000\n Fe Fe4 1.0 0.312003 0.123361 0.11309400000000004 1.0000\n Fe Fe5 1.0 0.885545 0.3018179999999999 0.310362 1.0000\n O O1 1.0 0.034103 0.10225700000000004 0.864246 1.0000\n O O2 1.0 0.08862300000000001 0.29045 0.51886 1.0000\n O O3 1.0 0.324813 0.718811 0.930002 1.0000\n O O4 1.0 0.193742 0.47269299999999986 0.22686900000000007 1.0000\n O O5 1.0 0.447004 0.890064 0.671457 1.0000\n O O6 1.0 0.552996 0.10993600000000003 0.328543 1.0000\n O O7 1.0 0.8062580000000001 0.527307 0.7731310000000001 1.0000\n O O8 1.0 0.6751870000000002 0.281189 0.06999800000000002 1.0000\n O O9 1.0 0.911378 0.70955 0.48114000000000007 1.0000\n O O10 1.0 0.9658969999999999 0.897743 0.135754 1.0000\n Ta Ta1 1.0 0.356302254 0.6347862499999999 0.8470006579999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc43c51d-8d09-44d7-9467-4eb169785fb8", "mp_id": "mp-1042942", "action_prompt": "Insert a Si atom in the line between atoms at indices 10 and 13, and the inserted atom must be 0.43 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Zn2Ge4O12\n_chemical_formula_sum \"Ti2 Zn2 Ge4 O12\"\n_cell_length_a 6.94537194\n_cell_length_b 6.94537194\n_cell_length_c 5.055276\n_cell_angle_alpha 79.96098557\n_cell_angle_beta 79.96098557\n_cell_angle_gamma 79.32597214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.10154200000000002 0.898458 0.25 1.0000\n Ti Ti2 1.0 0.8984579999999999 0.10154199999999998 0.7500000000000001 1.0000\n Zn Zn1 1.0 0.659433 0.340567 0.25 1.0000\n Zn Zn2 1.0 0.340567 0.659433 0.7500000000000001 1.0000\n Ge Ge1 1.0 0.587137 0.838215 0.129244 1.0000\n Ge Ge2 1.0 0.16178499999999998 0.412863 0.370756 1.0000\n Ge Ge3 1.0 0.41286299999999987 0.161785 0.8707560000000001 1.0000\n Ge Ge4 1.0 0.8382149999999999 0.5871370000000001 0.629244 1.0000\n O O1 1.0 0.691646 0.602542 0.344954 1.0000\n O O2 1.0 0.397458 0.308354 0.155046 1.0000\n O O3 1.0 0.30835399999999996 0.39745800000000003 0.655046 1.0000\n O O4 1.0 0.6025419999999999 0.691646 0.844954 1.0000\n O O5 1.0 0.8437159999999999 0.346255 0.887083 1.0000\n O O6 1.0 0.653745 0.15628400000000003 0.612917 1.0000\n O O7 1.0 0.15628399999999995 0.653745 0.112917 1.0000\n O O8 1.0 0.346255 0.843716 0.387083 1.0000\n O O9 1.0 0.817826 0.956219 0.101376 1.0000\n O O10 1.0 0.04378099999999999 0.182174 0.398624 1.0000\n O O11 1.0 0.182174 0.04378100000000001 0.898624 1.0000\n O O12 1.0 0.956219 0.8178260000000002 0.601376 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Zn2Ge4O12Si\n_chemical_formula_sum \"Ti2 Zn2 Ge4 O12 Si1\"\n_cell_length_a 6.94537194\n_cell_length_b 6.94537194\n_cell_length_c 5.055276\n_cell_angle_alpha 79.96098557\n_cell_angle_beta 79.96098557\n_cell_angle_gamma 79.32597214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.10154200000000002 0.898458 0.25 1.0000\n Ti Ti2 1.0 0.8984579999999999 0.10154199999999998 0.7500000000000001 1.0000\n Zn Zn1 1.0 0.659433 0.340567 0.25 1.0000\n Zn Zn2 1.0 0.340567 0.659433 0.7500000000000001 1.0000\n Ge Ge1 1.0 0.587137 0.838215 0.129244 1.0000\n Ge Ge2 1.0 0.16178499999999998 0.412863 0.370756 1.0000\n Ge Ge3 1.0 0.41286299999999987 0.161785 0.8707560000000001 1.0000\n Ge Ge4 1.0 0.8382149999999999 0.5871370000000001 0.629244 1.0000\n O O1 1.0 0.691646 0.602542 0.344954 1.0000\n O O2 1.0 0.397458 0.308354 0.155046 1.0000\n O O3 1.0 0.30835399999999996 0.39745800000000003 0.655046 1.0000\n O O4 1.0 0.6025419999999999 0.691646 0.844954 1.0000\n O O5 1.0 0.8437159999999999 0.346255 0.887083 1.0000\n O O6 1.0 0.653745 0.15628400000000003 0.612917 1.0000\n O O7 1.0 0.15628399999999995 0.653745 0.112917 1.0000\n O O8 1.0 0.346255 0.843716 0.387083 1.0000\n O O9 1.0 0.817826 0.956219 0.101376 1.0000\n O O10 1.0 0.04378099999999999 0.182174 0.398624 1.0000\n O O11 1.0 0.182174 0.04378100000000001 0.898624 1.0000\n O O12 1.0 0.956219 0.8178260000000002 0.601376 1.0000\n Si Si1 1.0 0.36396195099999995 0.358628986 0.6482632309999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be224087-6ecc-4537-9d54-2c2061f59b43", "mp_id": "mp-2228739", "action_prompt": "Insert a Tm atom in the line between atoms at indices 10 and 11, and the inserted atom must be 1.84 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgCo3O8\n_chemical_formula_sum \"Ba2 Y1 Mg1 Co3 O8\"\n_cell_length_a 3.82677614\n_cell_length_b 3.99076499\n_cell_length_c 14.982411789999999\n_cell_angle_alpha 90.00004725000001\n_cell_angle_beta 89.99997689\n_cell_angle_gamma 90.00002890000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999899999999986 0.4999999999999998 0.24121514 1.0000\n Ba Ba2 1.0 0.49999899999999986 0.4999999999999998 0.7309875400000003 1.0000\n Y Y1 1.0 0.500001 0.4999999999999998 0.4868121200000002 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.4999999999999998 0.017400670000000003 1.0000\n Co Co1 1.0 0.9999999999999999 9.999999999999995e-07 0.36272189 1.0000\n Co Co2 1.0 0.0 0.0 0.08615575 1.0000\n Co Co3 1.0 0.9999999999999999 0.9999989999999996 0.6096089 1.0000\n O O1 1.0 0.9999999999999999 0.5000009999999997 0.38651239000000015 1.0000\n O O2 1.0 0.4999999999999998 1e-06 0.38485724000000016 1.0000\n O O3 1.0 0.500001 0.0 0.02344897 1.0000\n O O4 1.0 0.9999989999999996 0.9999999999999999 0.21464255 1.0000\n O O5 1.0 0.9999999999999999 0.4999999999999998 0.58306016 1.0000\n O O6 1.0 0.500001 0.9999989999999996 0.5721146800000001 1.0000\n O O7 1.0 0.9999989999999996 0.0 0.74013349 1.0000\n O O8 1.0 9.999999999999995e-07 0.4999999999999998 0.060325510000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgCo3O8Tm\n_chemical_formula_sum \"Ba2 Y1 Mg1 Co3 O8 Tm1\"\n_cell_length_a 3.82677614\n_cell_length_b 3.99076499\n_cell_length_c 14.982411789999999\n_cell_angle_alpha 90.00004725000001\n_cell_angle_beta 89.99997689\n_cell_angle_gamma 90.00002890000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999899999999986 0.4999999999999998 0.24121514 1.0000\n Ba Ba2 1.0 0.49999899999999986 0.4999999999999998 0.7309875400000003 1.0000\n Y Y1 1.0 0.500001 0.4999999999999998 0.4868121200000002 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.4999999999999998 0.017400670000000003 1.0000\n Co Co1 1.0 0.9999999999999999 9.999999999999995e-07 0.36272189 1.0000\n Co Co2 1.0 0.0 0.0 0.08615575 1.0000\n Co Co3 1.0 0.9999999999999999 0.9999989999999996 0.6096089 1.0000\n O O1 1.0 0.9999999999999999 0.5000009999999997 0.38651239000000015 1.0000\n O O2 1.0 0.4999999999999998 1e-06 0.38485724000000016 1.0000\n O O3 1.0 0.500001 0.0 0.02344897 1.0000\n O O4 1.0 0.9999989999999996 0.9999999999999999 0.21464255 1.0000\n O O5 1.0 0.9999999999999999 0.4999999999999998 0.58306016 1.0000\n O O6 1.0 0.500001 0.9999989999999996 0.5721146800000001 1.0000\n O O7 1.0 0.9999989999999996 0.0 0.74013349 1.0000\n O O8 1.0 9.999999999999995e-07 0.4999999999999998 0.060325510000000006 1.0000\n Tm Tm1 1.0 0.7369992629999997 0.13149999999999984 0.31153638143 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83564a29-3ba9-48f3-8b2f-88eb495d82e4", "mp_id": "mp-1235631", "action_prompt": "Insert a Th atom in the line between atoms at indices 10 and 3, and the inserted atom must be 1.70 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSrLiNdTlCu2O7\n_chemical_formula_sum \"Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\"\n_cell_length_a 3.894985\n_cell_length_b 4.02463695\n_cell_length_c 13.05510099\n_cell_angle_alpha 86.16013427\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.42850600000000033 0.758995 1.0000\n Sr Sr1 1.0 0.49999999999999994 0.57014 0.219629 1.0000\n Li Li1 1.0 0.49999999999999994 0.8606750000000001 0.928276 1.0000\n Nd Nd1 1.0 0.49999999999999994 0.4973910000000001 0.485141 1.0000\n Tl Tl1 1.0 0.0 0.192155 0.024409 1.0000\n Cu Cu1 1.0 0.0 0.9711840000000002 0.607745 1.0000\n Cu Cu2 1.0 0.0 0.023597000000000024 0.35952000000000006 1.0000\n O O1 1.0 0.49999999999999994 0.970553 0.613643 1.0000\n O O2 1.0 0.0 0.47064999999999996 0.609442 1.0000\n O O3 1.0 0.49999999999999994 0.020778000000000005 0.376281 1.0000\n O O4 1.0 0.0 0.520563 0.36910300000000007 1.0000\n O O5 1.0 0.0 0.976424 0.863929 1.0000\n O O6 1.0 0.0 0.013302000000000017 0.185328 1.0000\n O O7 1.0 0.49999999999999994 0.481751 0.015226000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSrLiNdTlCu2O7Th\n_chemical_formula_sum \"Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7 Th1\"\n_cell_length_a 3.894985\n_cell_length_b 4.02463695\n_cell_length_c 13.05510099\n_cell_angle_alpha 86.16013427\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.42850600000000033 0.758995 1.0000\n Sr Sr1 1.0 0.49999999999999994 0.57014 0.219629 1.0000\n Li Li1 1.0 0.49999999999999994 0.8606750000000001 0.928276 1.0000\n Nd Nd1 1.0 0.49999999999999994 0.4973910000000001 0.485141 1.0000\n Tl Tl1 1.0 0.0 0.192155 0.024409 1.0000\n Cu Cu1 1.0 0.0 0.9711840000000002 0.607745 1.0000\n Cu Cu2 1.0 0.0 0.023597000000000024 0.35952000000000006 1.0000\n O O1 1.0 0.49999999999999994 0.970553 0.613643 1.0000\n O O2 1.0 0.0 0.47064999999999996 0.609442 1.0000\n O O3 1.0 0.49999999999999994 0.020778000000000005 0.376281 1.0000\n O O4 1.0 0.0 0.520563 0.36910300000000007 1.0000\n O O5 1.0 0.0 0.976424 0.863929 1.0000\n O O6 1.0 0.0 0.013302000000000017 0.185328 1.0000\n O O7 1.0 0.49999999999999994 0.481751 0.015226000000000003 1.0000\n Th Th1 1.0 0.3455 0.5045511480000001 0.449285258 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25ad7dc5-c8a4-473b-9fc6-313452b2da35", "mp_id": "mp-778500", "action_prompt": "Insert a S atom in the line between atoms at indices 44 and 4, and the inserted atom must be 3.03 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Ti2Mn18O40\n_chemical_formula_sum \"Li10 Ti2 Mn18 O40\"\n_cell_length_a 5.87694826\n_cell_length_b 6.05119558\n_cell_length_c 24.44071306\n_cell_angle_alpha 89.18143844\n_cell_angle_beta 95.5440936\n_cell_angle_gamma 120.15124847000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.988605 0.0007880000000000005 0.997675 1.0000\n Li Li2 1.0 0.711541 0.35397 0.051686 1.0000\n Li Li3 1.0 0.505587 0.757843 0.251673 1.0000\n Li Li4 1.0 0.79494 0.39458100000000007 0.19974000000000003 1.0000\n Li Li5 1.0 0.608951 0.788455 0.400717 1.0000\n Li Li6 1.0 0.293426 0.135382 0.447543 1.0000\n Li Li7 1.0 0.100835 0.5564610000000001 0.650423 1.0000\n Li Li8 1.0 0.406229 0.212424 0.599741 1.0000\n Li Li9 1.0 0.18654100000000004 0.5899 0.797644 1.0000\n Li Li10 1.0 0.9052619999999999 0.960357 0.852248 1.0000\n Ti Ti1 1.0 0.25567799999999974 0.882159 0.126191 1.0000\n Ti Ti2 1.0 0.755825 0.895951 0.621858 1.0000\n Mn Mn1 1.0 0.3507219999999999 0.676297 0.025061000000000003 1.0000\n Mn Mn2 1.0 0.2500260000000001 0.37663100000000005 0.12445 1.0000\n Mn Mn3 1.0 0.05892000000000002 0.770819 0.326359 1.0000\n Mn Mn4 1.0 0.751325 0.8781480000000002 0.124729 1.0000\n Mn Mn5 1.0 0.145064 0.080644 0.225814 1.0000\n Mn Mn6 1.0 0.05700699999999999 0.271993 0.325287 1.0000\n Mn Mn7 1.0 0.55312 0.268449 0.325166 1.0000\n Mn Mn8 1.0 0.34809300000000004 0.6722860000000002 0.524395 1.0000\n Mn Mn9 1.0 0.8483899999999999 0.6701410000000001 0.523612 1.0000\n Mn Mn10 1.0 0.9513489999999999 0.450952 0.42438 1.0000\n Mn Mn11 1.0 0.6440839999999999 0.572358 0.723616 1.0000\n Mn Mn12 1.0 0.1449310000000001 0.06899400000000003 0.7244020000000001 1.0000\n Mn Mn13 1.0 0.44553199999999993 0.979689 0.924821 1.0000\n Mn Mn14 1.0 0.8501049999999999 0.17536200000000002 0.523623 1.0000\n Mn Mn15 1.0 0.447175 0.480719 0.924576 1.0000\n Mn Mn16 1.0 0.6412099999999996 0.068606 0.72454 1.0000\n Mn Mn17 1.0 0.5468659999999999 0.27522499999999994 0.8246789999999999 1.0000\n Mn Mn18 1.0 0.947081 0.483064 0.924557 1.0000\n O O1 1.0 0.09509399999999998 0.548428 0.078171 1.0000\n O O2 1.0 0.546218 0.0009080000000000002 0.079586 1.0000\n O O3 1.0 0.34766699999999995 0.9426620000000001 0.282535 1.0000\n O O4 1.0 0.552173 0.554957 0.081075 1.0000\n O O5 1.0 0.456223 0.753493 0.16949799999999998 1.0000\n O O6 1.0 0.04434200000000008 0.9960380000000001 0.079924 1.0000\n O O7 1.0 0.221639 0.578677 0.374538 1.0000\n O O8 1.0 0.406704 0.206384 0.17200700000000002 1.0000\n O O9 1.0 0.9561799999999998 0.760354 0.17267600000000002 1.0000\n O O10 1.0 0.8888729999999999 0.9609090000000002 0.278863 1.0000\n O O11 1.0 0.331202 0.396877 0.276921 1.0000\n O O12 1.0 0.12670700000000007 0.7667130000000001 0.473275 1.0000\n O O13 1.0 0.12181000000000004 0.317497 0.47505300000000006 1.0000\n O O14 1.0 0.03986099999999998 0.523121 0.565791 1.0000\n O O15 1.0 0.246226 0.127719 0.367019 1.0000\n O O16 1.0 0.9449439999999998 0.20114500000000002 0.165756 1.0000\n O O17 1.0 0.7738639999999998 0.588676 0.373988 1.0000\n O O18 1.0 0.863642 0.41479600000000005 0.283743 1.0000\n O O19 1.0 0.659757 0.82562 0.48407 1.0000\n O O20 1.0 0.027114000000000044 0.03798900000000004 0.574923 1.0000\n O O21 1.0 0.7837399999999999 0.15090900000000004 0.3754990000000001 1.0000\n O O22 1.0 0.3441929999999998 0.939513 0.767207 1.0000\n O O23 1.0 0.572401 0.573513 0.5761 1.0000\n O O24 1.0 0.6785039999999999 0.311507 0.474343 1.0000\n O O25 1.0 0.4876139999999999 0.7525550000000002 0.6791679999999999 1.0000\n O O26 1.0 0.8479049999999998 0.944717 0.768172 1.0000\n O O27 1.0 0.9370779999999997 0.754794 0.6781200000000001 1.0000\n O O28 1.0 0.24474600000000013 0.6577570000000003 0.880503 1.0000\n O O29 1.0 0.580893 0.03167600000000003 0.576052 1.0000\n O O30 1.0 0.441067 0.19705500000000004 0.680905 1.0000\n O O31 1.0 0.35030199999999995 0.388524 0.769494 1.0000\n O O32 1.0 0.15036299999999997 0.802602 0.969232 1.0000\n O O33 1.0 0.8004869999999997 0.390059 0.768848 1.0000\n O O34 1.0 0.602748 0.812846 0.9705170000000001 1.0000\n O O35 1.0 0.15018299999999998 0.355471 0.967537 1.0000\n O O36 1.0 0.2905110000000001 0.14786 0.878547 1.0000\n O O37 1.0 0.9377469999999999 0.19363899999999995 0.6786999999999999 1.0000\n O O38 1.0 0.744321 0.609322 0.8818350000000001 1.0000\n O O39 1.0 0.7410219999999997 0.160264 0.878381 1.0000\n O O40 1.0 0.6483089999999996 0.302722 0.9682439999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Ti2Mn18O40S\n_chemical_formula_sum \"Li10 Ti2 Mn18 O40 S1\"\n_cell_length_a 5.87694826\n_cell_length_b 6.05119558\n_cell_length_c 24.44071306\n_cell_angle_alpha 89.18143844\n_cell_angle_beta 95.5440936\n_cell_angle_gamma 120.15124847000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.988605 0.0007880000000000005 0.997675 1.0000\n Li Li2 1.0 0.711541 0.35397 0.051686 1.0000\n Li Li3 1.0 0.505587 0.757843 0.251673 1.0000\n Li Li4 1.0 0.79494 0.39458100000000007 0.19974000000000003 1.0000\n Li Li5 1.0 0.608951 0.788455 0.400717 1.0000\n Li Li6 1.0 0.293426 0.135382 0.447543 1.0000\n Li Li7 1.0 0.100835 0.5564610000000001 0.650423 1.0000\n Li Li8 1.0 0.406229 0.212424 0.599741 1.0000\n Li Li9 1.0 0.18654100000000004 0.5899 0.797644 1.0000\n Li Li10 1.0 0.9052619999999999 0.960357 0.852248 1.0000\n Ti Ti1 1.0 0.25567799999999974 0.882159 0.126191 1.0000\n Ti Ti2 1.0 0.755825 0.895951 0.621858 1.0000\n Mn Mn1 1.0 0.3507219999999999 0.676297 0.025061000000000003 1.0000\n Mn Mn2 1.0 0.2500260000000001 0.37663100000000005 0.12445 1.0000\n Mn Mn3 1.0 0.05892000000000002 0.770819 0.326359 1.0000\n Mn Mn4 1.0 0.751325 0.8781480000000002 0.124729 1.0000\n Mn Mn5 1.0 0.145064 0.080644 0.225814 1.0000\n Mn Mn6 1.0 0.05700699999999999 0.271993 0.325287 1.0000\n Mn Mn7 1.0 0.55312 0.268449 0.325166 1.0000\n Mn Mn8 1.0 0.34809300000000004 0.6722860000000002 0.524395 1.0000\n Mn Mn9 1.0 0.8483899999999999 0.6701410000000001 0.523612 1.0000\n Mn Mn10 1.0 0.9513489999999999 0.450952 0.42438 1.0000\n Mn Mn11 1.0 0.6440839999999999 0.572358 0.723616 1.0000\n Mn Mn12 1.0 0.1449310000000001 0.06899400000000003 0.7244020000000001 1.0000\n Mn Mn13 1.0 0.44553199999999993 0.979689 0.924821 1.0000\n Mn Mn14 1.0 0.8501049999999999 0.17536200000000002 0.523623 1.0000\n Mn Mn15 1.0 0.447175 0.480719 0.924576 1.0000\n Mn Mn16 1.0 0.6412099999999996 0.068606 0.72454 1.0000\n Mn Mn17 1.0 0.5468659999999999 0.27522499999999994 0.8246789999999999 1.0000\n Mn Mn18 1.0 0.947081 0.483064 0.924557 1.0000\n O O1 1.0 0.09509399999999998 0.548428 0.078171 1.0000\n O O2 1.0 0.546218 0.0009080000000000002 0.079586 1.0000\n O O3 1.0 0.34766699999999995 0.9426620000000001 0.282535 1.0000\n O O4 1.0 0.552173 0.554957 0.081075 1.0000\n O O5 1.0 0.456223 0.753493 0.16949799999999998 1.0000\n O O6 1.0 0.04434200000000008 0.9960380000000001 0.079924 1.0000\n O O7 1.0 0.221639 0.578677 0.374538 1.0000\n O O8 1.0 0.406704 0.206384 0.17200700000000002 1.0000\n O O9 1.0 0.9561799999999998 0.760354 0.17267600000000002 1.0000\n O O10 1.0 0.8888729999999999 0.9609090000000002 0.278863 1.0000\n O O11 1.0 0.331202 0.396877 0.276921 1.0000\n O O12 1.0 0.12670700000000007 0.7667130000000001 0.473275 1.0000\n O O13 1.0 0.12181000000000004 0.317497 0.47505300000000006 1.0000\n O O14 1.0 0.03986099999999998 0.523121 0.565791 1.0000\n O O15 1.0 0.246226 0.127719 0.367019 1.0000\n O O16 1.0 0.9449439999999998 0.20114500000000002 0.165756 1.0000\n O O17 1.0 0.7738639999999998 0.588676 0.373988 1.0000\n O O18 1.0 0.863642 0.41479600000000005 0.283743 1.0000\n O O19 1.0 0.659757 0.82562 0.48407 1.0000\n O O20 1.0 0.027114000000000044 0.03798900000000004 0.574923 1.0000\n O O21 1.0 0.7837399999999999 0.15090900000000004 0.3754990000000001 1.0000\n O O22 1.0 0.3441929999999998 0.939513 0.767207 1.0000\n O O23 1.0 0.572401 0.573513 0.5761 1.0000\n O O24 1.0 0.6785039999999999 0.311507 0.474343 1.0000\n O O25 1.0 0.4876139999999999 0.7525550000000002 0.6791679999999999 1.0000\n O O26 1.0 0.8479049999999998 0.944717 0.768172 1.0000\n O O27 1.0 0.9370779999999997 0.754794 0.6781200000000001 1.0000\n O O28 1.0 0.24474600000000013 0.6577570000000003 0.880503 1.0000\n O O29 1.0 0.580893 0.03167600000000003 0.576052 1.0000\n O O30 1.0 0.441067 0.19705500000000004 0.680905 1.0000\n O O31 1.0 0.35030199999999995 0.388524 0.769494 1.0000\n O O32 1.0 0.15036299999999997 0.802602 0.969232 1.0000\n O O33 1.0 0.8004869999999997 0.390059 0.768848 1.0000\n O O34 1.0 0.602748 0.812846 0.9705170000000001 1.0000\n O O35 1.0 0.15018299999999998 0.355471 0.967537 1.0000\n O O36 1.0 0.2905110000000001 0.14786 0.878547 1.0000\n O O37 1.0 0.9377469999999999 0.19363899999999995 0.6786999999999999 1.0000\n O O38 1.0 0.744321 0.609322 0.8818350000000001 1.0000\n O O39 1.0 0.7410219999999997 0.160264 0.878381 1.0000\n O O40 1.0 0.6483089999999996 0.302722 0.9682439999999999 1.0000\n S S1 1.0 0.5581695000000001 0.69595196 0.39599928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1169d3f8-428e-4029-b75d-5ea665c7a6d9", "mp_id": "mp-1246200", "action_prompt": "Insert a Hs atom in the line between atoms at indices 3 and 2, and the inserted atom must be 1.74 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Os8Pb12N16\n_chemical_formula_sum \"Os8 Pb12 N16\"\n_cell_length_a 6.51957304\n_cell_length_b 10.46974712\n_cell_length_c 10.31904487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.7499999999999998 0.4999999999999999 0.75453583 1.0000\n Os Os2 1.0 0.7499999999999998 0.0 0.74546417 1.0000\n Os Os3 1.0 0.25 0.4999999999999999 0.24546417 1.0000\n Os Os4 1.0 0.25 0.0 0.25453583 1.0000\n Os Os5 1.0 0.79223631 0.25 0.75 1.0000\n Os Os6 1.0 0.70776369 0.75 0.75 1.0000\n Os Os7 1.0 0.20776368999999995 0.75 0.25 1.0000\n Os Os8 1.0 0.29223631 0.25 0.25 1.0000\n Pb Pb1 1.0 0.81089769 0.15515787 0.38741522 1.0000\n Pb Pb2 1.0 0.68910231 0.84484213 0.38741522 1.0000\n Pb Pb3 1.0 0.81089769 0.34484213 0.11258478 1.0000\n Pb Pb4 1.0 0.68910231 0.65515787 0.11258478 1.0000\n Pb Pb5 1.0 0.18910230999999997 0.84484213 0.61258478 1.0000\n Pb Pb6 1.0 0.31089769 0.15515787 0.61258478 1.0000\n Pb Pb7 1.0 0.18910230999999997 0.65515787 0.8874152199999998 1.0000\n Pb Pb8 1.0 0.31089769 0.34484213 0.8874152199999998 1.0000\n Pb Pb9 1.0 0.7499999999999998 0.4999999999999999 0.40953657 1.0000\n Pb Pb10 1.0 0.7499999999999998 0.0 0.09046343 1.0000\n Pb Pb11 1.0 0.25 0.4999999999999999 0.59046343 1.0000\n Pb Pb12 1.0 0.25 0.0 0.9095365699999999 1.0000\n N N1 1.0 0.9098459299999998 0.39056809 0.64814649 1.0000\n N N2 1.0 0.59015407 0.60943191 0.64814649 1.0000\n N N3 1.0 0.9098459299999998 0.10943191000000001 0.85185351 1.0000\n N N4 1.0 0.59015407 0.8905680899999999 0.85185351 1.0000\n N N5 1.0 0.09015407 0.60943191 0.35185351 1.0000\n N N6 1.0 0.40984592999999997 0.39056809 0.35185351 1.0000\n N N7 1.0 0.09015407 0.8905680899999999 0.14814649 1.0000\n N N8 1.0 0.40984592999999997 0.10943191000000001 0.14814649 1.0000\n N N9 1.0 0.6818814699999998 0.36138075 0.8866879299999999 1.0000\n N N10 1.0 0.8181185299999998 0.63861925 0.8866879299999999 1.0000\n N N11 1.0 0.6818814699999998 0.13861925 0.61331207 1.0000\n N N12 1.0 0.8181185299999998 0.86138075 0.61331207 1.0000\n N N13 1.0 0.31811853 0.63861925 0.11331207 1.0000\n N N14 1.0 0.18188147 0.36138075 0.11331207 1.0000\n N N15 1.0 0.31811853 0.86138075 0.38668793 1.0000\n N N16 1.0 0.18188147 0.13861925 0.38668793 1.0000\n", "output": "data_image0\n_chemical_formula_structural Os8Pb12N16Hs\n_chemical_formula_sum \"Os8 Pb12 N16 Hs1\"\n_cell_length_a 6.51957304\n_cell_length_b 10.46974712\n_cell_length_c 10.31904487\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0 0.7499999999999998 0.4999999999999999 0.75453583 1.0000\n Os Os2 1.0 0.7499999999999998 0.0 0.74546417 1.0000\n Os Os3 1.0 0.25 0.4999999999999999 0.24546417 1.0000\n Os Os4 1.0 0.25 0.0 0.25453583 1.0000\n Os Os5 1.0 0.79223631 0.25 0.75 1.0000\n Os Os6 1.0 0.70776369 0.75 0.75 1.0000\n Os Os7 1.0 0.20776368999999995 0.75 0.25 1.0000\n Os Os8 1.0 0.29223631 0.25 0.25 1.0000\n Pb Pb1 1.0 0.81089769 0.15515787 0.38741522 1.0000\n Pb Pb2 1.0 0.68910231 0.84484213 0.38741522 1.0000\n Pb Pb3 1.0 0.81089769 0.34484213 0.11258478 1.0000\n Pb Pb4 1.0 0.68910231 0.65515787 0.11258478 1.0000\n Pb Pb5 1.0 0.18910230999999997 0.84484213 0.61258478 1.0000\n Pb Pb6 1.0 0.31089769 0.15515787 0.61258478 1.0000\n Pb Pb7 1.0 0.18910230999999997 0.65515787 0.8874152199999998 1.0000\n Pb Pb8 1.0 0.31089769 0.34484213 0.8874152199999998 1.0000\n Pb Pb9 1.0 0.7499999999999998 0.4999999999999999 0.40953657 1.0000\n Pb Pb10 1.0 0.7499999999999998 0.0 0.09046343 1.0000\n Pb Pb11 1.0 0.25 0.4999999999999999 0.59046343 1.0000\n Pb Pb12 1.0 0.25 0.0 0.9095365699999999 1.0000\n N N1 1.0 0.9098459299999998 0.39056809 0.64814649 1.0000\n N N2 1.0 0.59015407 0.60943191 0.64814649 1.0000\n N N3 1.0 0.9098459299999998 0.10943191000000001 0.85185351 1.0000\n N N4 1.0 0.59015407 0.8905680899999999 0.85185351 1.0000\n N N5 1.0 0.09015407 0.60943191 0.35185351 1.0000\n N N6 1.0 0.40984592999999997 0.39056809 0.35185351 1.0000\n N N7 1.0 0.09015407 0.8905680899999999 0.14814649 1.0000\n N N8 1.0 0.40984592999999997 0.10943191000000001 0.14814649 1.0000\n N N9 1.0 0.6818814699999998 0.36138075 0.8866879299999999 1.0000\n N N10 1.0 0.8181185299999998 0.63861925 0.8866879299999999 1.0000\n N N11 1.0 0.6818814699999998 0.13861925 0.61331207 1.0000\n N N12 1.0 0.8181185299999998 0.86138075 0.61331207 1.0000\n N N13 1.0 0.31811853 0.63861925 0.11331207 1.0000\n N N14 1.0 0.18188147 0.36138075 0.11331207 1.0000\n N N15 1.0 0.31811853 0.86138075 0.38668793 1.0000\n N N16 1.0 0.18188147 0.13861925 0.38668793 1.0000\n Hs Hs1 1.0 0.25 0.16649999999999998 0.25151496722000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2490e4fa-ea78-484d-b00c-9b612c038d0c", "mp_id": "mp-1216954", "action_prompt": "Insert a Ac atom in the line between atoms at indices 6 and 14, and the inserted atom must be 1.95 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6\n_chemical_formula_sum \"Tm6 Sc6 Ge6\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm6Sc6Ge6Ac\n_chemical_formula_sum \"Tm6 Sc6 Ge6 Ac1\"\n_cell_length_a 6.11750201\n_cell_length_b 8.67726062\n_cell_length_c 9.09550533\n_cell_angle_alpha 58.399634080000006\n_cell_angle_beta 90.00032653\n_cell_angle_gamma 90.00560102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.7500120000000002 0.2619330000000002 0.7119539999999996 1.0000\n Tm Tm2 1.0 0.749954 0.7378910000000002 0.9741879999999997 1.0000\n Tm Tm3 1.0 0.7499880000000001 0.9998870000000002 0.30031299999999983 1.0000\n Tm Tm4 1.0 0.249938 0.741456 0.263142 1.0000\n Tm Tm5 1.0 0.25003000000000003 0.258514 0.004443 1.0000\n Tm Tm6 1.0 0.249999 8.000000000183396e-06 0.7462879999999996 1.0000\n Sc Sc1 1.0 0.501041 0.3129159999999999 0.3451729999999999 1.0000\n Sc Sc2 1.0 0.500874 0.6871960000000003 0.6578319999999996 1.0000\n Sc Sc3 1.0 0.9991500000000001 0.687214 0.657812 1.0000\n Sc Sc4 1.0 0.999041 0.3129410000000001 0.345169 1.0000\n Sc Sc5 1.0 0.74994 0.6233250000000001 0.37059699999999984 1.0000\n Sc Sc6 1.0 0.750104 0.37649200000000005 0.9940599999999997 1.0000\n Ge Ge1 1.0 0.539535 0.00011599999999999955 0.019354 1.0000\n Ge Ge2 1.0 0.960478 0.0001320000000000049 0.019324999999999988 1.0000\n Ge Ge3 1.0 0.74998 0.9999049999999999 0.612382 1.0000\n Ge Ge4 1.0 0.250022 0.40147199999999994 0.588063 1.0000\n Ge Ge5 1.0 0.249926 0.5985140000000002 0.9893459999999996 1.0000\n Ge Ge6 1.0 0.24998700000000004 8.79999999999958e-05 0.40056 1.0000\n Ac Ac1 1.0 0.564271506 0.4874112059999999 0.4130440859999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ace6b8a-9513-47ef-99a6-e5f49c11fbd6", "mp_id": "mp-1214127", "action_prompt": "Insert a Mg atom in the line between atoms at indices 63 and 69, and the inserted atom must be 5.95 angstrom from atom at 63 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al4Si12H20O42\n_chemical_formula_sum \"Ca2 Al4 Si12 H20 O42\"\n_cell_length_a 17.578746\n_cell_length_b 7.363444\n_cell_length_c 7.521039390000001\n_cell_angle_alpha 74.61427817\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.786481 0.695712 0.347693 1.0000\n Ca Ca2 1.0 0.286481 0.304288 0.652307 1.0000\n Al Al1 1.0 0.161073 0.237241 0.068106 1.0000\n Al Al2 1.0 0.661073 0.762759 0.931894 1.0000\n Al Al3 1.0 0.429764 0.9109719999999999 0.7465700000000003 1.0000\n Al Al4 1.0 0.9297640000000001 0.089028 0.25343 1.0000\n Si Si1 1.0 0.054067 0.776845 0.759107 1.0000\n Si Si2 1.0 0.554067 0.223155 0.24089300000000005 1.0000\n Si Si3 1.0 0.42854 0.900283 0.317305 1.0000\n Si Si4 1.0 0.92854 0.09971699999999996 0.682695 1.0000\n Si Si5 1.0 0.298628 0.976831 0.021644 1.0000\n Si Si6 1.0 0.798628 0.023168999999999995 0.9783560000000001 1.0000\n Si Si7 1.0 0.085414 0.870004 0.336602 1.0000\n Si Si8 1.0 0.585414 0.129996 0.663398 1.0000\n Si Si9 1.0 0.171029 0.66769 0.089224 1.0000\n Si Si10 1.0 0.671029 0.33230999999999994 0.910776 1.0000\n Si Si11 1.0 0.500248 0.638267 0.10251900000000004 1.0000\n Si Si12 1.0 0.000248 0.36173299999999997 0.897481 1.0000\n H H1 1.0 0.925913 0.49822999999999995 0.197311 1.0000\n H H2 1.0 0.425913 0.50177 0.802689 1.0000\n H H3 1.0 0.947282 0.693413 0.239104 1.0000\n H H4 1.0 0.447282 0.306587 0.760896 1.0000\n H H5 1.0 0.298735 0.727666 0.617287 1.0000\n H H6 1.0 0.798735 0.272334 0.3827130000000001 1.0000\n H H7 1.0 0.620183 0.68868 0.324627 1.0000\n H H8 1.0 0.120183 0.31132 0.675373 1.0000\n H H9 1.0 0.375295 0.510617 0.32624000000000014 1.0000\n H H10 1.0 0.875295 0.48938299999999996 0.6737600000000002 1.0000\n H H11 1.0 0.7070220000000002 0.9391839999999999 0.55487 1.0000\n H H12 1.0 0.207022 0.06081599999999999 0.44513 1.0000\n H H13 1.0 0.133715 0.431918 0.46769700000000003 1.0000\n H H14 1.0 0.633715 0.5680819999999999 0.5323030000000001 1.0000\n H H15 1.0 0.211562 0.69445 0.633329 1.0000\n H H16 1.0 0.7115620000000001 0.30555000000000004 0.366671 1.0000\n H H17 1.0 0.303262 0.43462 0.243472 1.0000\n H H18 1.0 0.803262 0.56538 0.756528 1.0000\n H H19 1.0 0.79347 0.9776209999999997 0.571712 1.0000\n H H20 1.0 0.29347 0.022379000000000003 0.428288 1.0000\n O O1 1.0 0.500443 0.408161 0.1743 1.0000\n O O2 1.0 0.00044300000000000003 0.591839 0.8257 1.0000\n O O3 1.0 0.125055 0.7674259999999999 0.8995410000000004 1.0000\n O O4 1.0 0.625055 0.23257399999999998 0.10045900000000005 1.0000\n O O5 1.0 0.996757 0.905837 0.2804 1.0000\n O O6 1.0 0.496757 0.09416299999999998 0.7196 1.0000\n O O7 1.0 0.001103 0.960049 0.747368 1.0000\n O O8 1.0 0.501103 0.039951 0.252632 1.0000\n O O9 1.0 0.9577660000000001 0.3009949999999999 0.09597900000000004 1.0000\n O O10 1.0 0.457766 0.699005 0.9040210000000001 1.0000\n O O11 1.0 0.349088 0.9967810000000001 0.836898 1.0000\n O O12 1.0 0.849088 0.003218999999999979 0.16310200000000008 1.0000\n O O13 1.0 0.18729300000000002 0.446278 0.12200700000000003 1.0000\n O O14 1.0 0.687293 0.5537219999999999 0.8779930000000004 1.0000\n O O15 1.0 0.586422 0.719085 0.095375 1.0000\n O O16 1.0 0.086422 0.28091499999999997 0.904625 1.0000\n O O17 1.0 0.154468 0.330663 0.567108 1.0000\n O O18 1.0 0.654468 0.6693369999999998 0.43289200000000017 1.0000\n O O19 1.0 0.095016 0.78924 0.561598 1.0000\n O O20 1.0 0.595016 0.21075999999999998 0.4384020000000002 1.0000\n O O21 1.0 0.336391 0.411485 0.352127 1.0000\n O O22 1.0 0.836391 0.588515 0.647873 1.0000\n O O23 1.0 0.755482 0.951498 0.486189 1.0000\n O O24 1.0 0.255482 0.04850200000000001 0.513811 1.0000\n O O25 1.0 0.136923 0.058168 0.266438 1.0000\n O O26 1.0 0.636923 0.941832 0.733562 1.0000\n O O27 1.0 0.351444 0.986656 0.200905 1.0000\n O O28 1.0 0.8514440000000001 0.013344000000000014 0.799095 1.0000\n O O29 1.0 0.118613 0.693527 0.262405 1.0000\n O O30 1.0 0.618613 0.306473 0.737595 1.0000\n O O31 1.0 0.450175 0.703024 0.263407 1.0000\n O O32 1.0 0.9501750000000001 0.296976 0.7365930000000003 1.0000\n O O33 1.0 0.252286 0.776922 0.08421000000000002 1.0000\n O O34 1.0 0.7522860000000001 0.223078 0.91579 1.0000\n O O35 1.0 0.906219 0.600503 0.246662 1.0000\n O O36 1.0 0.406219 0.399497 0.753338 1.0000\n O O37 1.0 0.260295 0.628124 0.6423870000000003 1.0000\n O O38 1.0 0.760295 0.37187599999999993 0.3576130000000001 1.0000\n O O39 1.0 0.40866000000000013 0.863988 0.533518 1.0000\n O O40 1.0 0.90866 0.1360119999999999 0.4664820000000002 1.0000\n O O41 1.0 0.740917 0.842912 0.033425 1.0000\n O O42 1.0 0.240917 0.15708799999999995 0.9665750000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al4Si12H20O42Mg\n_chemical_formula_sum \"Ca2 Al4 Si12 H20 O42 Mg1\"\n_cell_length_a 17.578746\n_cell_length_b 7.363444\n_cell_length_c 7.521039390000001\n_cell_angle_alpha 74.61427817\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.786481 0.695712 0.347693 1.0000\n Ca Ca2 1.0 0.286481 0.304288 0.652307 1.0000\n Al Al1 1.0 0.161073 0.237241 0.068106 1.0000\n Al Al2 1.0 0.661073 0.762759 0.931894 1.0000\n Al Al3 1.0 0.429764 0.9109719999999999 0.7465700000000003 1.0000\n Al Al4 1.0 0.9297640000000001 0.089028 0.25343 1.0000\n Si Si1 1.0 0.054067 0.776845 0.759107 1.0000\n Si Si2 1.0 0.554067 0.223155 0.24089300000000005 1.0000\n Si Si3 1.0 0.42854 0.900283 0.317305 1.0000\n Si Si4 1.0 0.92854 0.09971699999999996 0.682695 1.0000\n Si Si5 1.0 0.298628 0.976831 0.021644 1.0000\n Si Si6 1.0 0.798628 0.023168999999999995 0.9783560000000001 1.0000\n Si Si7 1.0 0.085414 0.870004 0.336602 1.0000\n Si Si8 1.0 0.585414 0.129996 0.663398 1.0000\n Si Si9 1.0 0.171029 0.66769 0.089224 1.0000\n Si Si10 1.0 0.671029 0.33230999999999994 0.910776 1.0000\n Si Si11 1.0 0.500248 0.638267 0.10251900000000004 1.0000\n Si Si12 1.0 0.000248 0.36173299999999997 0.897481 1.0000\n H H1 1.0 0.925913 0.49822999999999995 0.197311 1.0000\n H H2 1.0 0.425913 0.50177 0.802689 1.0000\n H H3 1.0 0.947282 0.693413 0.239104 1.0000\n H H4 1.0 0.447282 0.306587 0.760896 1.0000\n H H5 1.0 0.298735 0.727666 0.617287 1.0000\n H H6 1.0 0.798735 0.272334 0.3827130000000001 1.0000\n H H7 1.0 0.620183 0.68868 0.324627 1.0000\n H H8 1.0 0.120183 0.31132 0.675373 1.0000\n H H9 1.0 0.375295 0.510617 0.32624000000000014 1.0000\n H H10 1.0 0.875295 0.48938299999999996 0.6737600000000002 1.0000\n H H11 1.0 0.7070220000000002 0.9391839999999999 0.55487 1.0000\n H H12 1.0 0.207022 0.06081599999999999 0.44513 1.0000\n H H13 1.0 0.133715 0.431918 0.46769700000000003 1.0000\n H H14 1.0 0.633715 0.5680819999999999 0.5323030000000001 1.0000\n H H15 1.0 0.211562 0.69445 0.633329 1.0000\n H H16 1.0 0.7115620000000001 0.30555000000000004 0.366671 1.0000\n H H17 1.0 0.303262 0.43462 0.243472 1.0000\n H H18 1.0 0.803262 0.56538 0.756528 1.0000\n H H19 1.0 0.79347 0.9776209999999997 0.571712 1.0000\n H H20 1.0 0.29347 0.022379000000000003 0.428288 1.0000\n O O1 1.0 0.500443 0.408161 0.1743 1.0000\n O O2 1.0 0.00044300000000000003 0.591839 0.8257 1.0000\n O O3 1.0 0.125055 0.7674259999999999 0.8995410000000004 1.0000\n O O4 1.0 0.625055 0.23257399999999998 0.10045900000000005 1.0000\n O O5 1.0 0.996757 0.905837 0.2804 1.0000\n O O6 1.0 0.496757 0.09416299999999998 0.7196 1.0000\n O O7 1.0 0.001103 0.960049 0.747368 1.0000\n O O8 1.0 0.501103 0.039951 0.252632 1.0000\n O O9 1.0 0.9577660000000001 0.3009949999999999 0.09597900000000004 1.0000\n O O10 1.0 0.457766 0.699005 0.9040210000000001 1.0000\n O O11 1.0 0.349088 0.9967810000000001 0.836898 1.0000\n O O12 1.0 0.849088 0.003218999999999979 0.16310200000000008 1.0000\n O O13 1.0 0.18729300000000002 0.446278 0.12200700000000003 1.0000\n O O14 1.0 0.687293 0.5537219999999999 0.8779930000000004 1.0000\n O O15 1.0 0.586422 0.719085 0.095375 1.0000\n O O16 1.0 0.086422 0.28091499999999997 0.904625 1.0000\n O O17 1.0 0.154468 0.330663 0.567108 1.0000\n O O18 1.0 0.654468 0.6693369999999998 0.43289200000000017 1.0000\n O O19 1.0 0.095016 0.78924 0.561598 1.0000\n O O20 1.0 0.595016 0.21075999999999998 0.4384020000000002 1.0000\n O O21 1.0 0.336391 0.411485 0.352127 1.0000\n O O22 1.0 0.836391 0.588515 0.647873 1.0000\n O O23 1.0 0.755482 0.951498 0.486189 1.0000\n O O24 1.0 0.255482 0.04850200000000001 0.513811 1.0000\n O O25 1.0 0.136923 0.058168 0.266438 1.0000\n O O26 1.0 0.636923 0.941832 0.733562 1.0000\n O O27 1.0 0.351444 0.986656 0.200905 1.0000\n O O28 1.0 0.8514440000000001 0.013344000000000014 0.799095 1.0000\n O O29 1.0 0.118613 0.693527 0.262405 1.0000\n O O30 1.0 0.618613 0.306473 0.737595 1.0000\n O O31 1.0 0.450175 0.703024 0.263407 1.0000\n O O32 1.0 0.9501750000000001 0.296976 0.7365930000000003 1.0000\n O O33 1.0 0.252286 0.776922 0.08421000000000002 1.0000\n O O34 1.0 0.7522860000000001 0.223078 0.91579 1.0000\n O O35 1.0 0.906219 0.600503 0.246662 1.0000\n O O36 1.0 0.406219 0.399497 0.753338 1.0000\n O O37 1.0 0.260295 0.628124 0.6423870000000003 1.0000\n O O38 1.0 0.760295 0.37187599999999993 0.3576130000000001 1.0000\n O O39 1.0 0.40866000000000013 0.863988 0.533518 1.0000\n O O40 1.0 0.90866 0.1360119999999999 0.4664820000000002 1.0000\n O O41 1.0 0.740917 0.842912 0.033425 1.0000\n O O42 1.0 0.240917 0.15708799999999995 0.9665750000000002 1.0000\n Mg Mg1 1.0 0.8934763880000001 0.41369493600000007 0.7360443890000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc6cfe5f-9d2b-4c1b-8841-166024733e91", "mp_id": "mp-770718", "action_prompt": "Insert a Sc atom in the line between atoms at indices 2 and 22, and the inserted atom must be 4.87 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4I8O24\n_chemical_formula_sum \"Mg4 I8 O24\"\n_cell_length_a 5.390324\n_cell_length_b 5.70446\n_cell_length_c 17.26379\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71306 0.168046 0.094675 1.0000\n Mg Mg2 1.0 0.21306 0.331954 0.905325 1.0000\n Mg Mg3 1.0 0.28694 0.668046 0.405325 1.0000\n Mg Mg4 1.0 0.78694 0.831954 0.594675 1.0000\n I I1 1.0 0.968309 0.136911 0.424723 1.0000\n I I2 1.0 0.25340000000000007 0.22075799999999998 0.206502 1.0000\n I I3 1.0 0.7534 0.279242 0.793498 1.0000\n I I4 1.0 0.4683090000000001 0.36308899999999994 0.575277 1.0000\n I I5 1.0 0.031691 0.636911 0.075277 1.0000\n I I6 1.0 0.7466000000000003 0.7207579999999999 0.293498 1.0000\n I I7 1.0 0.2466 0.779242 0.706502 1.0000\n I I8 1.0 0.531691 0.863089 0.924723 1.0000\n O O1 1.0 0.110075 0.995749 0.336528 1.0000\n O O2 1.0 0.0305 0.023339 0.157495 1.0000\n O O3 1.0 0.52546 0.026234 0.201442 1.0000\n O O4 1.0 0.43372 0.117423 0.983582 1.0000\n O O5 1.0 0.8804490000000001 0.121122 0.879157 1.0000\n O O6 1.0 0.735476 0.170185 0.54685 1.0000\n O O7 1.0 0.23547600000000005 0.329815 0.45315 1.0000\n O O8 1.0 0.3804490000000001 0.378878 0.12084300000000002 1.0000\n O O9 1.0 0.9337200000000001 0.382577 0.016418 1.0000\n O O10 1.0 0.025460000000000007 0.473766 0.798558 1.0000\n O O11 1.0 0.5305 0.476661 0.842505 1.0000\n O O12 1.0 0.610075 0.504251 0.663472 1.0000\n O O13 1.0 0.889925 0.495749 0.163472 1.0000\n O O14 1.0 0.9695000000000001 0.523339 0.342505 1.0000\n O O15 1.0 0.4745400000000001 0.526234 0.298558 1.0000\n O O16 1.0 0.56628 0.617423 0.516418 1.0000\n O O17 1.0 0.11955100000000002 0.621122 0.620843 1.0000\n O O18 1.0 0.264524 0.670185 0.9531500000000002 1.0000\n O O19 1.0 0.764524 0.8298149999999999 0.04685 1.0000\n O O20 1.0 0.619551 0.878878 0.379157 1.0000\n O O21 1.0 0.06628 0.8825770000000001 0.483582 1.0000\n O O22 1.0 0.9745400000000002 0.9737659999999999 0.701442 1.0000\n O O23 1.0 0.46950000000000003 0.976661 0.657495 1.0000\n O O24 1.0 0.389925 0.004251 0.836528 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4I8O24Sc\n_chemical_formula_sum \"Mg4 I8 O24 Sc1\"\n_cell_length_a 5.390324\n_cell_length_b 5.70446\n_cell_length_c 17.26379\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.71306 0.168046 0.094675 1.0000\n Mg Mg2 1.0 0.21306 0.331954 0.905325 1.0000\n Mg Mg3 1.0 0.28694 0.668046 0.405325 1.0000\n Mg Mg4 1.0 0.78694 0.831954 0.594675 1.0000\n I I1 1.0 0.968309 0.136911 0.424723 1.0000\n I I2 1.0 0.25340000000000007 0.22075799999999998 0.206502 1.0000\n I I3 1.0 0.7534 0.279242 0.793498 1.0000\n I I4 1.0 0.4683090000000001 0.36308899999999994 0.575277 1.0000\n I I5 1.0 0.031691 0.636911 0.075277 1.0000\n I I6 1.0 0.7466000000000003 0.7207579999999999 0.293498 1.0000\n I I7 1.0 0.2466 0.779242 0.706502 1.0000\n I I8 1.0 0.531691 0.863089 0.924723 1.0000\n O O1 1.0 0.110075 0.995749 0.336528 1.0000\n O O2 1.0 0.0305 0.023339 0.157495 1.0000\n O O3 1.0 0.52546 0.026234 0.201442 1.0000\n O O4 1.0 0.43372 0.117423 0.983582 1.0000\n O O5 1.0 0.8804490000000001 0.121122 0.879157 1.0000\n O O6 1.0 0.735476 0.170185 0.54685 1.0000\n O O7 1.0 0.23547600000000005 0.329815 0.45315 1.0000\n O O8 1.0 0.3804490000000001 0.378878 0.12084300000000002 1.0000\n O O9 1.0 0.9337200000000001 0.382577 0.016418 1.0000\n O O10 1.0 0.025460000000000007 0.473766 0.798558 1.0000\n O O11 1.0 0.5305 0.476661 0.842505 1.0000\n O O12 1.0 0.610075 0.504251 0.663472 1.0000\n O O13 1.0 0.889925 0.495749 0.163472 1.0000\n O O14 1.0 0.9695000000000001 0.523339 0.342505 1.0000\n O O15 1.0 0.4745400000000001 0.526234 0.298558 1.0000\n O O16 1.0 0.56628 0.617423 0.516418 1.0000\n O O17 1.0 0.11955100000000002 0.621122 0.620843 1.0000\n O O18 1.0 0.264524 0.670185 0.9531500000000002 1.0000\n O O19 1.0 0.764524 0.8298149999999999 0.04685 1.0000\n O O20 1.0 0.619551 0.878878 0.379157 1.0000\n O O21 1.0 0.06628 0.8825770000000001 0.483582 1.0000\n O O22 1.0 0.9745400000000002 0.9737659999999999 0.701442 1.0000\n O O23 1.0 0.46950000000000003 0.976661 0.657495 1.0000\n O O24 1.0 0.389925 0.004251 0.836528 1.0000\n Sc Sc1 1.0 0.44013924 0.547664835 0.68031122 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f44e920-f738-46f1-8caa-214ef97d22aa", "mp_id": "mp-3824", "action_prompt": "Insert a Er atom in the line between atoms at indices 12 and 9, and the inserted atom must be 2.13 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta9Ni2S6\n_chemical_formula_sum \"Ta9 Ni2 S6\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta9Ni2S6Er\n_chemical_formula_sum \"Ta9 Ni2 S6 Er1\"\n_cell_length_a 10.1498084\n_cell_length_b 10.1498084\n_cell_length_c 3.38631625\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.73718208 0.19878268 0.49999999999999994 1.0000\n Ta Ta2 1.0 0.8012173200000001 0.5384014000000001 0.49999999999999994 1.0000\n Ta Ta3 1.0 0.4615986 0.26281792000000004 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.26281792000000004 0.4615986000000001 0.49999999999999994 1.0000\n Ta Ta5 1.0 0.5384014 0.80121732 0.49999999999999994 1.0000\n Ta Ta6 1.0 0.19878268000000002 0.73718208 0.49999999999999994 1.0000\n Ta Ta7 1.0 0.0 0.45414611 0.0 1.0000\n Ta Ta8 1.0 0.54585389 0.54585389 0.0 1.0000\n Ta Ta9 1.0 0.45414611000000005 0.0 0.0 1.0000\n Ni Ni1 1.0 0.6666670000000001 0.33333300000000016 0.0 1.0000\n Ni Ni2 1.0 0.33333300000000005 0.6666670000000001 0.0 1.0000\n S S1 1.0 4.375345743965597e-17 0.7040465100000001 0.0 1.0000\n S S2 1.0 0.29595349000000004 0.29595349 0.0 1.0000\n S S3 1.0 0.7040465100000001 0.0 0.0 1.0000\n S S4 1.0 0.0 0.2715165 0.49999999999999994 1.0000\n S S5 1.0 0.7284835 0.7284835 0.49999999999999994 1.0000\n S S6 1.0 0.27151650000000005 0.0 0.49999999999999994 1.0000\n Er Er1 1.0 0.5161573149400002 0.3181569189400001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdc9ae15-aa87-4f71-b811-5219c3ce18aa", "mp_id": "mp-9511", "action_prompt": "Insert a Lu atom in the line between atoms at indices 15 and 9, and the inserted atom must be 4.87 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4As2Au2S8\n_chemical_formula_sum \"K4 As2 Au2 S8\"\n_cell_length_a 6.93280871\n_cell_length_b 6.61767417\n_cell_length_c 9.58799398\n_cell_angle_alpha 87.05264167\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7996433399999998 0.53478438 1.0000\n K K2 1.0 0.75 0.52900715 0.83877135 1.0000\n K K3 1.0 0.75 0.20035666 0.46521562000000005 1.0000\n K K4 1.0 0.25 0.47099285 0.16122865 1.0000\n As As1 1.0 0.75 0.7263065399999997 0.28094415 1.0000\n As As2 1.0 0.25 0.27369346 0.71905585 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.25 0.30610650999999994 0.49601354000000003 1.0000\n S S2 1.0 0.75 0.6938934899999998 0.50398646 1.0000\n S S3 1.0 0.25 0.54806405 0.82720398 1.0000\n S S4 1.0 0.75 0.45193595 0.17279602 1.0000\n S S5 1.0 0.51209812 0.09274518000000001 0.76607926 1.0000\n S S6 1.0 0.9879018799999999 0.09274518000000001 0.76607926 1.0000\n S S7 1.0 0.48790188 0.9072548199999999 0.23392074 1.0000\n S S8 1.0 0.01209812 0.9072548199999999 0.23392074 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4As2Au2S8Lu\n_chemical_formula_sum \"K4 As2 Au2 S8 Lu1\"\n_cell_length_a 6.93280871\n_cell_length_b 6.61767417\n_cell_length_c 9.58799398\n_cell_angle_alpha 87.05264167\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.7996433399999998 0.53478438 1.0000\n K K2 1.0 0.75 0.52900715 0.83877135 1.0000\n K K3 1.0 0.75 0.20035666 0.46521562000000005 1.0000\n K K4 1.0 0.25 0.47099285 0.16122865 1.0000\n As As1 1.0 0.75 0.7263065399999997 0.28094415 1.0000\n As As2 1.0 0.25 0.27369346 0.71905585 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Au Au2 1.0 0.49999999999999994 0.0 0.0 1.0000\n S S1 1.0 0.25 0.30610650999999994 0.49601354000000003 1.0000\n S S2 1.0 0.75 0.6938934899999998 0.50398646 1.0000\n S S3 1.0 0.25 0.54806405 0.82720398 1.0000\n S S4 1.0 0.75 0.45193595 0.17279602 1.0000\n S S5 1.0 0.51209812 0.09274518000000001 0.76607926 1.0000\n S S6 1.0 0.9879018799999999 0.09274518000000001 0.76607926 1.0000\n S S7 1.0 0.48790188 0.9072548199999999 0.23392074 1.0000\n S S8 1.0 0.01209812 0.9072548199999999 0.23392074 1.0000\n Lu Lu1 1.0 0.62381877852 0.73037827743 0.45780522187999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6264c5fd-34c1-455d-8daf-3be0b020746b", "mp_id": "mp-555792", "action_prompt": "Insert a Ge atom in the line between atoms at indices 14 and 11, and the inserted atom must be 2.05 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Os4O12\n_chemical_formula_sum \"Na2 Os4 O12\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Os4O12Ge\n_chemical_formula_sum \"Na2 Os4 O12 Ge1\"\n_cell_length_a 7.20794247\n_cell_length_b 7.20794247\n_cell_length_c 7.20794247\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.0 0.0 0.0 1.0000\n Na Na2 1.0 0.25000000000000006 0.24999999999999992 0.25 1.0000\n Os Os1 1.0 0.625 0.12500000000000003 0.625 1.0000\n Os Os2 1.0 0.12499999999999999 0.625 0.625 1.0000\n Os Os3 1.0 0.625 0.625 0.125 1.0000\n Os Os4 1.0 0.625 0.625 0.625 1.0000\n O O1 1.0 0.691574 0.308426 0.308426 1.0000\n O O2 1.0 0.3084259999999999 0.691574 0.691574 1.0000\n O O3 1.0 0.30842599999999964 0.308426 0.691574 1.0000\n O O4 1.0 0.3084259999999999 0.691574 0.308426 1.0000\n O O5 1.0 0.941574 0.5584260000000002 0.558426 1.0000\n O O6 1.0 0.5584260000000001 0.941574 0.558426 1.0000\n O O7 1.0 0.691574 0.691574 0.308426 1.0000\n O O8 1.0 0.5584260000000001 0.941574 0.9415739999999998 1.0000\n O O9 1.0 0.5584260000000001 0.5584260000000001 0.9415739999999998 1.0000\n O O10 1.0 0.9415740000000002 0.5584260000000001 0.9415739999999998 1.0000\n O O11 1.0 0.691574 0.308426 0.691574 1.0000\n O O12 1.0 0.9415740000000002 0.941574 0.558426 1.0000\n Ge Ge1 1.0 0.5584260000000001 0.8423386680000001 0.657661332 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0ef28af-877d-4ff0-add9-96abbd64057e", "mp_id": "mp-767746", "action_prompt": "Insert a Mn atom in the line between atoms at indices 27 and 6, and the inserted atom must be 1.59 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16\n_chemical_formula_sum \"Li12 Mn2 Fe3 O16\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe3O16Mn\n_chemical_formula_sum \"Li12 Mn3 Fe3 O16\"\n_cell_length_a 5.817165\n_cell_length_b 5.85858233\n_cell_length_c 9.735296369999999\n_cell_angle_alpha 91.61792386\n_cell_angle_beta 89.71965537\n_cell_angle_gamma 118.89135814000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8497990000000001 0.695699 0.040878 1.0000\n Li Li2 1.0 0.988366 0.016690000000000003 0.48721000000000003 1.0000\n Li Li3 1.0 0.793213 0.139514 0.768489 1.0000\n Li Li4 1.0 0.18118 0.361717 0.26372400000000007 1.0000\n Li Li5 1.0 0.19364699999999999 0.41858899999999993 0.517504 1.0000\n Li Li6 1.0 0.846061 0.18457599999999996 0.023025 1.0000\n Li Li7 1.0 0.315043 0.14666 0.7709410000000001 1.0000\n Li Li8 1.0 0.292 0.612384 0.767082 1.0000\n Li Li9 1.0 0.36164500000000005 0.190994 0.022015000000000003 1.0000\n Li Li10 1.0 0.611398 0.7949389999999998 0.558879 1.0000\n Li Li11 1.0 0.6854810000000001 0.36267499999999997 0.254658 1.0000\n Li Li12 1.0 0.16005100000000005 0.8038399999999999 0.559646 1.0000\n Mn Mn1 1.0 0.6359049999999999 0.30335499999999993 0.53014 1.0000\n Mn Mn2 1.0 0.337599 0.675571 0.018673 1.0000\n Fe Fe1 1.0 0.6615320000000001 0.8475009999999998 0.278231 1.0000\n Fe Fe2 1.0 0.8171130000000001 0.6539299999999999 0.784496 1.0000\n Fe Fe3 1.0 0.17060000000000003 0.850797 0.280349 1.0000\n O O1 1.0 0.812476 0.172668 0.404226 1.0000\n O O2 1.0 0.187163 0.363865 0.921288 1.0000\n O O3 1.0 0.49469 0.016522 0.638603 1.0000\n O O4 1.0 0.510488 0.550126 0.148767 1.0000\n O O5 1.0 0.324679 0.169106 0.407893 1.0000\n O O6 1.0 0.651032 0.821848 0.903978 1.0000\n O O7 1.0 0.6857419999999999 0.3679969999999999 0.8945080000000001 1.0000\n O O8 1.0 0.951607 0.47356299999999996 0.645393 1.0000\n O O9 1.0 0.332229 0.696794 0.387573 1.0000\n O O10 1.0 0.03911599999999989 0.5535539999999998 0.149849 1.0000\n O O11 1.0 0.48722099999999996 0.47311299999999995 0.646155 1.0000\n O O12 1.0 0.17044199999999998 0.8185489999999997 0.9024759999999998 1.0000\n O O13 1.0 0.823433 0.676341 0.399517 1.0000\n O O14 1.0 0.49673 0.001298 0.148357 1.0000\n O O15 1.0 0.958257 0.9431599999999999 0.675023 1.0000\n O O16 1.0 0.998905 0.0029070000000000003 0.1807 1.0000\n Mn Mn3 1.0 0.356882254 0.225988079 0.7406180020000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73f36c02-a6cc-4fe8-9695-dd44caf75c99", "mp_id": "mp-2230290", "action_prompt": "Insert a Nd atom in the line between atoms at indices 13 and 3, and the inserted atom must be 0.60 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn6O6F6\n_chemical_formula_sum \"Mg1 Mn6 O6 F6\"\n_cell_length_a 5.08737613\n_cell_length_b 7.79122316\n_cell_length_c 5.93357442\n_cell_angle_alpha 95.73871861\n_cell_angle_beta 98.28131012\n_cell_angle_gamma 89.99867143000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.51039075 0.6320221 0.19463254 1.0000\n Mn Mn3 1.0 0.48960924999999994 0.3679779 0.8053674600000001 1.0000\n Mn Mn4 1.0 0.027447550000000005 0.68171256 0.6629789 1.0000\n Mn Mn5 1.0 0.97255245 0.31828744 0.3370211 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.78592992 0.09467884000000001 0.26266367 1.0000\n O O2 1.0 0.71181079 0.76417155 0.46312596999999994 1.0000\n O O3 1.0 0.70958745 0.43161421 0.11639710000000002 1.0000\n O O4 1.0 0.29041255 0.5683857900000003 0.8836029000000001 1.0000\n O O5 1.0 0.28818921 0.23582845 0.53687403 1.0000\n O O6 1.0 0.21407008 0.90532116 0.73733633 1.0000\n F F1 1.0 0.81235053 0.45364639 0.62551236 1.0000\n F F2 1.0 0.73520623 0.79731244 0.9532587 1.0000\n F F3 1.0 0.69968803 0.1346932 0.80279255 1.0000\n F F4 1.0 0.30031197 0.8653068 0.19720745 1.0000\n F F5 1.0 0.18764947000000004 0.54635361 0.37448764000000007 1.0000\n F F6 1.0 0.26479377 0.20268856 0.0467413 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn6O6F6Nd\n_chemical_formula_sum \"Mg1 Mn6 O6 F6 Nd1\"\n_cell_length_a 5.08737613\n_cell_length_b 7.79122316\n_cell_length_c 5.93357442\n_cell_angle_alpha 95.73871861\n_cell_angle_beta 98.28131012\n_cell_angle_gamma 89.99867143000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.51039075 0.6320221 0.19463254 1.0000\n Mn Mn3 1.0 0.48960924999999994 0.3679779 0.8053674600000001 1.0000\n Mn Mn4 1.0 0.027447550000000005 0.68171256 0.6629789 1.0000\n Mn Mn5 1.0 0.97255245 0.31828744 0.3370211 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.78592992 0.09467884000000001 0.26266367 1.0000\n O O2 1.0 0.71181079 0.76417155 0.46312596999999994 1.0000\n O O3 1.0 0.70958745 0.43161421 0.11639710000000002 1.0000\n O O4 1.0 0.29041255 0.5683857900000003 0.8836029000000001 1.0000\n O O5 1.0 0.28818921 0.23582845 0.53687403 1.0000\n O O6 1.0 0.21407008 0.90532116 0.73733633 1.0000\n F F1 1.0 0.81235053 0.45364639 0.62551236 1.0000\n F F2 1.0 0.73520623 0.79731244 0.9532587 1.0000\n F F3 1.0 0.69968803 0.1346932 0.80279255 1.0000\n F F4 1.0 0.30031197 0.8653068 0.19720745 1.0000\n F F5 1.0 0.18764947000000004 0.54635361 0.37448764000000007 1.0000\n F F6 1.0 0.26479377 0.20268856 0.0467413 1.0000\n Nd Nd1 1.0 0.7245649018399999 0.43034456072000005 0.6744329472 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03a0af61-e5e0-4f45-8faf-7ff75f11ed00", "mp_id": "mp-1223717", "action_prompt": "Insert a Md atom in the line between atoms at indices 22 and 35, and the inserted atom must be 4.49 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Al6Si6H4O24Md\n_chemical_formula_sum \"K2 Al6 Si6 H4 O24 Md1\"\n_cell_length_a 5.2322399\n_cell_length_b 5.25214878\n_cell_length_c 20.600732880000002\n_cell_angle_alpha 93.12855097999999\n_cell_angle_beta 83.70956984\n_cell_angle_gamma 119.87468569000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.093764 0.193335 0.256466 1.0000\n K K2 1.0 0.900429 0.806665 0.7564660000000001 1.0000\n Al Al1 1.0 0.3347599999999999 0.169576 0.49756600000000006 1.0000\n Al Al2 1.0 0.8267039999999999 0.15931400000000004 0.9972280000000001 1.0000\n Al Al3 1.0 0.66739 0.840686 0.497228 1.0000\n Al Al4 1.0 0.16518399999999978 0.830424 0.997566 1.0000\n Al Al5 1.0 0.39093 0.851977 0.367076 1.0000\n Al Al6 1.0 0.538953 0.148023 0.867076 1.0000\n Si Si1 1.0 0.70342 0.507443 0.36486100000000005 1.0000\n Si Si2 1.0 0.809804 0.514283 0.13279 1.0000\n Si Si3 1.0 0.2955199999999999 0.48571700000000007 0.63279 1.0000\n Si Si4 1.0 0.195977 0.492557 0.864861 1.0000\n Si Si5 1.0 0.46595600000000015 0.8573570000000003 0.133016 1.0000\n Si Si6 1.0 0.608599 0.142643 0.633016 1.0000\n H H1 1.0 0.030163 0.268511 0.42363 1.0000\n H H2 1.0 0.253748 0.280776 0.064057 1.0000\n H H3 1.0 0.972972 0.719224 0.564057 1.0000\n H H4 1.0 0.761652 0.731489 0.92363 1.0000\n O O1 1.0 0.41378499999999996 0.898609 0.452135 1.0000\n O O2 1.0 0.47404 0.877457 0.054936 1.0000\n O O3 1.0 0.596582 0.122543 0.554936 1.0000\n O O4 1.0 0.5151759999999999 0.101391 0.9521350000000001 1.0000\n O O5 1.0 0.021333 0.119315 0.451247 1.0000\n O O6 1.0 0.080425 0.103046 0.051511 1.0000\n O O7 1.0 0.97738 0.896954 0.551511 1.0000\n O O8 1.0 0.9020179999999999 0.880685 0.951247 1.0000\n O O9 1.0 0.48594299999999996 0.189581 0.333159 1.0000\n O O10 1.0 0.651711 0.184363 0.165973 1.0000\n O O11 1.0 0.46734800000000004 0.8156370000000001 0.665973 1.0000\n O O12 1.0 0.29636300000000015 0.810419 0.833159 1.0000\n O O13 1.0 0.042589000000000043 0.571352 0.348272 1.0000\n O O14 1.0 0.58596 0.644571 0.156385 1.0000\n O O15 1.0 0.9413889999999996 0.35542900000000005 0.656385 1.0000\n O O16 1.0 0.471237 0.42864800000000003 0.848272 1.0000\n O O17 1.0 0.651021 0.751002 0.332375 1.0000\n O O18 1.0 0.120427 0.713196 0.166966 1.0000\n O O19 1.0 0.40723099999999995 0.286804 0.666966 1.0000\n O O20 1.0 0.9000189999999999 0.24899800000000002 0.832375 1.0000\n O O21 1.0 0.624166 0.504517 0.44627 1.0000\n O O22 1.0 0.867387 0.49649000000000004 0.05408000000000001 1.0000\n O O23 1.0 0.370897 0.50351 0.55408 1.0000\n O O24 1.0 0.11964900000000012 0.49548300000000006 0.9462700000000001 1.0000\n Md Md1 1.0 0.08841963800000009 0.5213724370000002 0.25878876300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5aa2df45-900f-4921-bb32-5bb642918488", "mp_id": "mp-31908", "action_prompt": "Insert a Bk atom in the line between atoms at indices 24 and 26, and the inserted atom must be 1.54 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6Nb12O22\n_chemical_formula_sum \"Mn6 Nb12 O22\"\n_cell_length_a 6.12120682\n_cell_length_b 15.31649322\n_cell_length_c 6.121207320000001\n_cell_angle_alpha 90.0000366\n_cell_angle_beta 120.00004614999999\n_cell_angle_gamma 89.99991244999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 1.0999999999855476e-06 0.25000075 0.99999716 1.0000\n Mn Mn2 1.0 0.66667823 0.7839574699999997 0.33333998 1.0000\n Mn Mn3 1.0 0.33332894 0.7160409299999997 0.66667163 1.0000\n Mn Mn4 1.0 5.15e-06 0.74999905 5.25e-06 1.0000\n Mn Mn5 1.0 0.6666683399999999 0.28395861999999983 0.33332687 1.0000\n Mn Mn6 1.0 0.33333304 0.21604286999999991 0.66666592 1.0000\n Nb Nb1 1.0 0.15416903000000004 0.42517244 0.84582892 1.0000\n Nb Nb2 1.0 0.15417153 0.92517882 0.84583232 1.0000\n Nb Nb3 1.0 0.69165902 0.42517204 0.84582813 1.0000\n Nb Nb4 1.0 0.69166168 0.9251785799999996 0.84583155 1.0000\n Nb Nb5 1.0 0.15416971000000002 0.42517234999999987 0.30833941000000004 1.0000\n Nb Nb6 1.0 0.15417147000000003 0.9251790899999996 0.3083408000000001 1.0000\n Nb Nb7 1.0 0.8458322599999999 0.0748265 0.69166416 1.0000\n Nb Nb8 1.0 0.84582523 0.5748214399999997 0.6916558 1.0000\n Nb Nb9 1.0 0.30833619 0.07482663 0.15416757 1.0000\n Nb Nb10 1.0 0.30833871 0.57482221 0.15417003 1.0000\n Nb Nb11 1.0 0.8458325000000001 0.07482679 0.15416754000000002 1.0000\n Nb Nb12 1.0 0.8458264 0.57482135 0.1541697 1.0000\n O O1 1.0 0.33333169 0.34733218 0.66666596 1.0000\n O O2 1.0 0.33333440999999997 0.8473201299999996 0.66666816 1.0000\n O O3 1.0 0.66666627 0.15267024999999992 0.33333265000000006 1.0000\n O O4 1.0 0.66666385 0.65267802 0.33333153 1.0000\n O O5 1.0 0.50000147 0.9999936799999997 1.7500000000000002e-06 1.0000\n O O6 1.0 0.4999969 0.5000064399999999 0.99999698 1.0000\n O O7 1.0 0.50000166 0.9999936399999998 0.50000029 1.0000\n O O8 1.0 0.4999971200000001 0.50000646 0.4999998100000001 1.0000\n O O9 1.0 0.99999871 0.9999934799999997 0.4999994 1.0000\n O O10 1.0 0.9999994200000001 0.50000627 0.4999993 1.0000\n O O11 1.0 0.84257463 0.3407498 0.15742206 1.0000\n O O12 1.0 0.84257015 0.84073601 0.15743306 1.0000\n O O13 1.0 0.31484998 0.34074988999999983 0.15742532 1.0000\n O O14 1.0 0.31486664 0.8407361 0.15743487 1.0000\n O O15 1.0 0.84257401 0.34075026 0.68514858 1.0000\n O O16 1.0 0.84257071 0.84073618 0.6851386900000002 1.0000\n O O17 1.0 0.15742540000000002 0.15925183 0.31484954000000004 1.0000\n O O18 1.0 0.15742982 0.6592616399999996 0.314863 1.0000\n O O19 1.0 0.6851504200000003 0.15925175 0.8425746700000001 1.0000\n O O20 1.0 0.6851371100000002 0.6592622299999998 0.8425686900000001 1.0000\n O O21 1.0 0.15742455000000008 0.15925183 0.84257341 1.0000\n O O22 1.0 0.15742756000000008 0.6592620299999998 0.84256753 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6Nb12O22Bk\n_chemical_formula_sum \"Mn6 Nb12 O22 Bk1\"\n_cell_length_a 6.12120682\n_cell_length_b 15.31649322\n_cell_length_c 6.121207320000001\n_cell_angle_alpha 90.0000366\n_cell_angle_beta 120.00004614999999\n_cell_angle_gamma 89.99991244999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 1.0999999999855476e-06 0.25000075 0.99999716 1.0000\n Mn Mn2 1.0 0.66667823 0.7839574699999997 0.33333998 1.0000\n Mn Mn3 1.0 0.33332894 0.7160409299999997 0.66667163 1.0000\n Mn Mn4 1.0 5.15e-06 0.74999905 5.25e-06 1.0000\n Mn Mn5 1.0 0.6666683399999999 0.28395861999999983 0.33332687 1.0000\n Mn Mn6 1.0 0.33333304 0.21604286999999991 0.66666592 1.0000\n Nb Nb1 1.0 0.15416903000000004 0.42517244 0.84582892 1.0000\n Nb Nb2 1.0 0.15417153 0.92517882 0.84583232 1.0000\n Nb Nb3 1.0 0.69165902 0.42517204 0.84582813 1.0000\n Nb Nb4 1.0 0.69166168 0.9251785799999996 0.84583155 1.0000\n Nb Nb5 1.0 0.15416971000000002 0.42517234999999987 0.30833941000000004 1.0000\n Nb Nb6 1.0 0.15417147000000003 0.9251790899999996 0.3083408000000001 1.0000\n Nb Nb7 1.0 0.8458322599999999 0.0748265 0.69166416 1.0000\n Nb Nb8 1.0 0.84582523 0.5748214399999997 0.6916558 1.0000\n Nb Nb9 1.0 0.30833619 0.07482663 0.15416757 1.0000\n Nb Nb10 1.0 0.30833871 0.57482221 0.15417003 1.0000\n Nb Nb11 1.0 0.8458325000000001 0.07482679 0.15416754000000002 1.0000\n Nb Nb12 1.0 0.8458264 0.57482135 0.1541697 1.0000\n O O1 1.0 0.33333169 0.34733218 0.66666596 1.0000\n O O2 1.0 0.33333440999999997 0.8473201299999996 0.66666816 1.0000\n O O3 1.0 0.66666627 0.15267024999999992 0.33333265000000006 1.0000\n O O4 1.0 0.66666385 0.65267802 0.33333153 1.0000\n O O5 1.0 0.50000147 0.9999936799999997 1.7500000000000002e-06 1.0000\n O O6 1.0 0.4999969 0.5000064399999999 0.99999698 1.0000\n O O7 1.0 0.50000166 0.9999936399999998 0.50000029 1.0000\n O O8 1.0 0.4999971200000001 0.50000646 0.4999998100000001 1.0000\n O O9 1.0 0.99999871 0.9999934799999997 0.4999994 1.0000\n O O10 1.0 0.9999994200000001 0.50000627 0.4999993 1.0000\n O O11 1.0 0.84257463 0.3407498 0.15742206 1.0000\n O O12 1.0 0.84257015 0.84073601 0.15743306 1.0000\n O O13 1.0 0.31484998 0.34074988999999983 0.15742532 1.0000\n O O14 1.0 0.31486664 0.8407361 0.15743487 1.0000\n O O15 1.0 0.84257401 0.34075026 0.68514858 1.0000\n O O16 1.0 0.84257071 0.84073618 0.6851386900000002 1.0000\n O O17 1.0 0.15742540000000002 0.15925183 0.31484954000000004 1.0000\n O O18 1.0 0.15742982 0.6592616399999996 0.314863 1.0000\n O O19 1.0 0.6851504200000003 0.15925175 0.8425746700000001 1.0000\n O O20 1.0 0.6851371100000002 0.6592622299999998 0.8425686900000001 1.0000\n O O21 1.0 0.15742455000000008 0.15925183 0.84257341 1.0000\n O O22 1.0 0.15742756000000008 0.6592620299999998 0.84256753 1.0000\n Bk Bk1 1.0 0.7520001732 0.9999935593599997 0.49999984144000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d56b9e4-19fd-4113-9d25-83ed88f28176", "mp_id": "mp-1177762", "action_prompt": "Insert a W atom in the line between atoms at indices 21 and 19, and the inserted atom must be 1.68 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V2Fe2P4O16F4\n_chemical_formula_sum \"Li4 V2 Fe2 P4 O16 F4\"\n_cell_length_a 6.976435\n_cell_length_b 7.4203115099999994\n_cell_length_c 7.9871230099999995\n_cell_angle_alpha 90.85495306000001\n_cell_angle_beta 91.61388218\n_cell_angle_gamma 117.64144766000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442329 0.18861399999999995 0.8274019999999996 1.0000\n Li Li2 1.0 0.9442129999999997 0.1883239999999999 0.3271 1.0000\n Li Li3 1.0 0.05578699999999982 0.8116759999999996 0.6729 1.0000\n Li Li4 1.0 0.5576709999999999 0.8113859999999999 0.172598 1.0000\n V V1 1.0 3.182780387476287e-17 0.49999999999999983 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n P P1 1.0 0.4834109999999998 0.7630179999999999 0.840742 1.0000\n P P2 1.0 0.980951 0.762055 0.340878 1.0000\n P P3 1.0 0.019048999999999965 0.23794499999999993 0.659122 1.0000\n P P4 1.0 0.516589 0.23698199999999994 0.159258 1.0000\n O O1 1.0 0.9819599999999999 0.390434 0.767443 1.0000\n O O2 1.0 0.808129 0.087234 0.560415 1.0000\n O O3 1.0 0.694493 0.913225 0.939185 1.0000\n O O4 1.0 0.32570699999999997 0.6565249999999999 0.982996 1.0000\n O O5 1.0 0.5191849999999999 0.61194 0.730001 1.0000\n O O6 1.0 0.8232519999999997 0.6582969999999997 0.483328 1.0000\n O O7 1.0 0.102698 0.11309599999999996 0.769197 1.0000\n O O8 1.0 0.600369 0.11030699999999999 0.267378 1.0000\n O O9 1.0 0.39963099999999985 0.8896929999999996 0.732622 1.0000\n O O10 1.0 0.897302 0.886904 0.230803 1.0000\n O O11 1.0 0.176748 0.341703 0.516672 1.0000\n O O12 1.0 0.480815 0.38806 0.269999 1.0000\n O O13 1.0 0.6742929999999999 0.3434749999999998 0.017004 1.0000\n O O14 1.0 0.305507 0.08677499999999998 0.06081499999999998 1.0000\n O O15 1.0 0.19187099999999987 0.9127659999999996 0.43958499999999984 1.0000\n O O16 1.0 0.018040000000000007 0.609566 0.23255699999999993 1.0000\n F F1 1.0 0.973532 0.7396659999999998 0.899421 1.0000\n F F2 1.0 0.5274769999999999 0.2652999999999999 0.601716 1.0000\n F F3 1.0 0.472523 0.7347 0.398284 1.0000\n F F4 1.0 0.026468000000000002 0.260334 0.100579 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V2Fe2P4O16F4W\n_chemical_formula_sum \"Li4 V2 Fe2 P4 O16 F4 W1\"\n_cell_length_a 6.976435\n_cell_length_b 7.4203115099999994\n_cell_length_c 7.9871230099999995\n_cell_angle_alpha 90.85495306000001\n_cell_angle_beta 91.61388218\n_cell_angle_gamma 117.64144766000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.442329 0.18861399999999995 0.8274019999999996 1.0000\n Li Li2 1.0 0.9442129999999997 0.1883239999999999 0.3271 1.0000\n Li Li3 1.0 0.05578699999999982 0.8116759999999996 0.6729 1.0000\n Li Li4 1.0 0.5576709999999999 0.8113859999999999 0.172598 1.0000\n V V1 1.0 3.182780387476287e-17 0.49999999999999983 0.0 1.0000\n V V2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n P P1 1.0 0.4834109999999998 0.7630179999999999 0.840742 1.0000\n P P2 1.0 0.980951 0.762055 0.340878 1.0000\n P P3 1.0 0.019048999999999965 0.23794499999999993 0.659122 1.0000\n P P4 1.0 0.516589 0.23698199999999994 0.159258 1.0000\n O O1 1.0 0.9819599999999999 0.390434 0.767443 1.0000\n O O2 1.0 0.808129 0.087234 0.560415 1.0000\n O O3 1.0 0.694493 0.913225 0.939185 1.0000\n O O4 1.0 0.32570699999999997 0.6565249999999999 0.982996 1.0000\n O O5 1.0 0.5191849999999999 0.61194 0.730001 1.0000\n O O6 1.0 0.8232519999999997 0.6582969999999997 0.483328 1.0000\n O O7 1.0 0.102698 0.11309599999999996 0.769197 1.0000\n O O8 1.0 0.600369 0.11030699999999999 0.267378 1.0000\n O O9 1.0 0.39963099999999985 0.8896929999999996 0.732622 1.0000\n O O10 1.0 0.897302 0.886904 0.230803 1.0000\n O O11 1.0 0.176748 0.341703 0.516672 1.0000\n O O12 1.0 0.480815 0.38806 0.269999 1.0000\n O O13 1.0 0.6742929999999999 0.3434749999999998 0.017004 1.0000\n O O14 1.0 0.305507 0.08677499999999998 0.06081499999999998 1.0000\n O O15 1.0 0.19187099999999987 0.9127659999999996 0.43958499999999984 1.0000\n O O16 1.0 0.018040000000000007 0.609566 0.23255699999999993 1.0000\n F F1 1.0 0.973532 0.7396659999999998 0.899421 1.0000\n F F2 1.0 0.5274769999999999 0.2652999999999999 0.601716 1.0000\n F F3 1.0 0.472523 0.7347 0.398284 1.0000\n F F4 1.0 0.026468000000000002 0.260334 0.100579 1.0000\n W W1 1.0 0.800501842 0.6337333779999998 0.24272645 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a951f484-3513-4a63-8f36-837d0d745cdd", "mp_id": "mp-618177", "action_prompt": "Insert a H atom in the line between atoms at indices 26 and 22, and the inserted atom must be 3.02 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Zn4Cl16\n_chemical_formula_sum \"K8 Zn4 Cl16\"\n_cell_length_a 7.1589231\n_cell_length_b 8.87527911\n_cell_length_c 12.57361805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7397561 0.48271921000000007 0.81949448 1.0000\n K K2 1.0 0.74273904 0.6178885400000002 0.42873775 1.0000\n K K3 1.0 0.23975610000000008 0.51728079 0.18050551999999995 1.0000\n K K4 1.0 0.74273904 0.11788854 0.07126225 1.0000\n K K5 1.0 0.24273904 0.88211146 0.9287377499999999 1.0000\n K K6 1.0 0.24273904 0.3821114600000001 0.57126225 1.0000\n K K7 1.0 0.7397561 0.98271921 0.68050552 1.0000\n K K8 1.0 0.23975610000000008 0.017280790000000004 0.31949448 1.0000\n Zn Zn1 1.0 0.25678635 0.78385016 0.57544297 1.0000\n Zn Zn2 1.0 0.7567863500000003 0.71614984 0.07544297 1.0000\n Zn Zn3 1.0 0.25678635 0.28385016 0.92455703 1.0000\n Zn Zn4 1.0 0.7567863500000003 0.21614984 0.42455702999999995 1.0000\n Cl Cl1 1.0 0.51193063 0.67368259 0.64874722 1.0000\n Cl Cl2 1.0 0.2456521700000001 0.18300096 0.09115388 1.0000\n Cl Cl3 1.0 0.01193063 0.32631741 0.35125278 1.0000\n Cl Cl4 1.0 0.2456521700000001 0.68300096 0.40884612 1.0000\n Cl Cl5 1.0 0.2902814 0.53447106 0.92598631 1.0000\n Cl Cl6 1.0 0.51193063 0.17368259 0.85125278 1.0000\n Cl Cl7 1.0 0.5068553 0.30836971 0.33711781 1.0000\n Cl Cl8 1.0 0.7456521700000001 0.31699904 0.5911538799999999 1.0000\n Cl Cl9 1.0 0.7902814000000002 0.96552894 0.42598631 1.0000\n Cl Cl10 1.0 0.0068553 0.19163029 0.83711781 1.0000\n Cl Cl11 1.0 0.7456521700000001 0.8169990400000003 0.9088461199999998 1.0000\n Cl Cl12 1.0 0.7902814000000002 0.46552894000000006 0.07401369 1.0000\n Cl Cl13 1.0 0.0068553 0.69163029 0.66288219 1.0000\n Cl Cl14 1.0 0.2902814 0.03447106000000001 0.57401369 1.0000\n Cl Cl15 1.0 0.5068553 0.8083697100000004 0.16288219 1.0000\n Cl Cl16 1.0 0.01193063 0.82631741 0.14874722 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Zn4Cl16H\n_chemical_formula_sum \"K8 Zn4 Cl16 H1\"\n_cell_length_a 7.1589231\n_cell_length_b 8.87527911\n_cell_length_c 12.57361805\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7397561 0.48271921000000007 0.81949448 1.0000\n K K2 1.0 0.74273904 0.6178885400000002 0.42873775 1.0000\n K K3 1.0 0.23975610000000008 0.51728079 0.18050551999999995 1.0000\n K K4 1.0 0.74273904 0.11788854 0.07126225 1.0000\n K K5 1.0 0.24273904 0.88211146 0.9287377499999999 1.0000\n K K6 1.0 0.24273904 0.3821114600000001 0.57126225 1.0000\n K K7 1.0 0.7397561 0.98271921 0.68050552 1.0000\n K K8 1.0 0.23975610000000008 0.017280790000000004 0.31949448 1.0000\n Zn Zn1 1.0 0.25678635 0.78385016 0.57544297 1.0000\n Zn Zn2 1.0 0.7567863500000003 0.71614984 0.07544297 1.0000\n Zn Zn3 1.0 0.25678635 0.28385016 0.92455703 1.0000\n Zn Zn4 1.0 0.7567863500000003 0.21614984 0.42455702999999995 1.0000\n Cl Cl1 1.0 0.51193063 0.67368259 0.64874722 1.0000\n Cl Cl2 1.0 0.2456521700000001 0.18300096 0.09115388 1.0000\n Cl Cl3 1.0 0.01193063 0.32631741 0.35125278 1.0000\n Cl Cl4 1.0 0.2456521700000001 0.68300096 0.40884612 1.0000\n Cl Cl5 1.0 0.2902814 0.53447106 0.92598631 1.0000\n Cl Cl6 1.0 0.51193063 0.17368259 0.85125278 1.0000\n Cl Cl7 1.0 0.5068553 0.30836971 0.33711781 1.0000\n Cl Cl8 1.0 0.7456521700000001 0.31699904 0.5911538799999999 1.0000\n Cl Cl9 1.0 0.7902814000000002 0.96552894 0.42598631 1.0000\n Cl Cl10 1.0 0.0068553 0.19163029 0.83711781 1.0000\n Cl Cl11 1.0 0.7456521700000001 0.8169990400000003 0.9088461199999998 1.0000\n Cl Cl12 1.0 0.7902814000000002 0.46552894000000006 0.07401369 1.0000\n Cl Cl13 1.0 0.0068553 0.69163029 0.66288219 1.0000\n Cl Cl14 1.0 0.2902814 0.03447106000000001 0.57401369 1.0000\n Cl Cl15 1.0 0.5068553 0.8083697100000004 0.16288219 1.0000\n Cl Cl16 1.0 0.01193063 0.82631741 0.14874722 1.0000\n H H1 1.0 0.58255390779 0.8111052076100003 0.3993527558099999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca31b7e8-7660-4e78-a8c1-1299e72a18db", "mp_id": "mp-1214678", "action_prompt": "Insert a Cr atom in the line between atoms at indices 2 and 15, and the inserted atom must be 0.72 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2H12C12Br4O16\n_chemical_formula_sum \"Ca2 H12 C12 Br4 O16\"\n_cell_length_a 10.19776015\n_cell_length_b 10.197760150000002\n_cell_length_c 6.68699536\n_cell_angle_alpha 81.39273033\n_cell_angle_beta 81.39273033\n_cell_angle_gamma 113.72150965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.800434 0.800434 0.142958 1.0000\n Ca Ca2 1.0 0.199566 0.199566 0.857042 1.0000\n H H1 1.0 0.70902 0.799469 0.606874 1.0000\n H H2 1.0 0.29098000000000007 0.20053099999999996 0.3931260000000001 1.0000\n H H3 1.0 0.20053099999999996 0.29098 0.3931260000000001 1.0000\n H H4 1.0 0.7994690000000001 0.70902 0.606874 1.0000\n H H5 1.0 0.07874499999999997 0.988323 0.27990800000000005 1.0000\n H H6 1.0 0.9212550000000002 0.011677000000000009 0.720092 1.0000\n H H7 1.0 0.011676999999999946 0.9212549999999999 0.720092 1.0000\n H H8 1.0 0.9883230000000001 0.07874499999999998 0.27990800000000005 1.0000\n H H9 1.0 0.799778 0.101163 0.434136 1.0000\n H H10 1.0 0.20022199999999987 0.898837 0.5658640000000001 1.0000\n H H11 1.0 0.898837 0.20022199999999998 0.5658640000000001 1.0000\n H H12 1.0 0.10116300000000013 0.7997780000000001 0.434136 1.0000\n C C1 1.0 0.42999099999999973 0.094802 0.04648900000000001 1.0000\n C C2 1.0 0.5700090000000001 0.905198 0.9535110000000001 1.0000\n C C3 1.0 0.9051980000000001 0.570009 0.9535110000000001 1.0000\n C C4 1.0 0.09480200000000001 0.429991 0.04648900000000001 1.0000\n C C5 1.0 0.61278 0.9999640000000001 0.112183 1.0000\n C C6 1.0 0.38721999999999995 3.59999999999333e-05 0.8878170000000003 1.0000\n C C7 1.0 3.5999999999979686e-05 0.38721999999999995 0.8878170000000003 1.0000\n C C8 1.0 0.9999640000000001 0.61278 0.112183 1.0000\n C C9 1.0 0.542144 0.09135600000000002 0.145666 1.0000\n C C10 1.0 0.457856 0.9086440000000001 0.8543340000000003 1.0000\n C C11 1.0 0.9086439999999996 0.457856 0.8543340000000003 1.0000\n C C12 1.0 0.09135600000000002 0.542144 0.145666 1.0000\n Br Br1 1.0 0.5961739999999999 0.21466199999999996 0.33161100000000016 1.0000\n Br Br2 1.0 0.40382599999999996 0.7853379999999999 0.6683890000000001 1.0000\n Br Br3 1.0 0.785338 0.4038259999999999 0.6683890000000001 1.0000\n Br Br4 1.0 0.21466200000000002 0.596174 0.33161100000000016 1.0000\n O O1 1.0 0.570861 0.570861 0.28775400000000007 1.0000\n O O2 1.0 0.4291389999999999 0.429139 0.7122460000000002 1.0000\n O O3 1.0 0.8830800000000001 0.11692000000000001 0.49999999999999994 1.0000\n O O4 1.0 0.1169200000000001 0.8830800000000002 0.49999999999999994 1.0000\n O O5 1.0 0.767903 0.767903 0.5138070000000001 1.0000\n O O6 1.0 0.232097 0.232097 0.486193 1.0000\n O O7 1.0 0.360218 0.17013 0.079894 1.0000\n O O8 1.0 0.6397820000000002 0.8298700000000001 0.920106 1.0000\n O O9 1.0 0.82987 0.639782 0.920106 1.0000\n O O10 1.0 0.17013 0.360218 0.079894 1.0000\n O O11 1.0 0.709936 0.9890609999999999 0.20161300000000001 1.0000\n O O12 1.0 0.290064 0.01093900000000001 0.798387 1.0000\n O O13 1.0 0.010939000000000003 0.290064 0.798387 1.0000\n O O14 1.0 0.9890610000000001 0.7099359999999999 0.20161300000000001 1.0000\n O O15 1.0 0.971207 0.971207 0.8099110000000002 1.0000\n O O16 1.0 0.028793 0.028793000000000003 0.190089 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2H12C12Br4O16Cr\n_chemical_formula_sum \"Ca2 H12 C12 Br4 O16 Cr1\"\n_cell_length_a 10.19776015\n_cell_length_b 10.197760150000002\n_cell_length_c 6.68699536\n_cell_angle_alpha 81.39273033\n_cell_angle_beta 81.39273033\n_cell_angle_gamma 113.72150965\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.800434 0.800434 0.142958 1.0000\n Ca Ca2 1.0 0.199566 0.199566 0.857042 1.0000\n H H1 1.0 0.70902 0.799469 0.606874 1.0000\n H H2 1.0 0.29098000000000007 0.20053099999999996 0.3931260000000001 1.0000\n H H3 1.0 0.20053099999999996 0.29098 0.3931260000000001 1.0000\n H H4 1.0 0.7994690000000001 0.70902 0.606874 1.0000\n H H5 1.0 0.07874499999999997 0.988323 0.27990800000000005 1.0000\n H H6 1.0 0.9212550000000002 0.011677000000000009 0.720092 1.0000\n H H7 1.0 0.011676999999999946 0.9212549999999999 0.720092 1.0000\n H H8 1.0 0.9883230000000001 0.07874499999999998 0.27990800000000005 1.0000\n H H9 1.0 0.799778 0.101163 0.434136 1.0000\n H H10 1.0 0.20022199999999987 0.898837 0.5658640000000001 1.0000\n H H11 1.0 0.898837 0.20022199999999998 0.5658640000000001 1.0000\n H H12 1.0 0.10116300000000013 0.7997780000000001 0.434136 1.0000\n C C1 1.0 0.42999099999999973 0.094802 0.04648900000000001 1.0000\n C C2 1.0 0.5700090000000001 0.905198 0.9535110000000001 1.0000\n C C3 1.0 0.9051980000000001 0.570009 0.9535110000000001 1.0000\n C C4 1.0 0.09480200000000001 0.429991 0.04648900000000001 1.0000\n C C5 1.0 0.61278 0.9999640000000001 0.112183 1.0000\n C C6 1.0 0.38721999999999995 3.59999999999333e-05 0.8878170000000003 1.0000\n C C7 1.0 3.5999999999979686e-05 0.38721999999999995 0.8878170000000003 1.0000\n C C8 1.0 0.9999640000000001 0.61278 0.112183 1.0000\n C C9 1.0 0.542144 0.09135600000000002 0.145666 1.0000\n C C10 1.0 0.457856 0.9086440000000001 0.8543340000000003 1.0000\n C C11 1.0 0.9086439999999996 0.457856 0.8543340000000003 1.0000\n C C12 1.0 0.09135600000000002 0.542144 0.145666 1.0000\n Br Br1 1.0 0.5961739999999999 0.21466199999999996 0.33161100000000016 1.0000\n Br Br2 1.0 0.40382599999999996 0.7853379999999999 0.6683890000000001 1.0000\n Br Br3 1.0 0.785338 0.4038259999999999 0.6683890000000001 1.0000\n Br Br4 1.0 0.21466200000000002 0.596174 0.33161100000000016 1.0000\n O O1 1.0 0.570861 0.570861 0.28775400000000007 1.0000\n O O2 1.0 0.4291389999999999 0.429139 0.7122460000000002 1.0000\n O O3 1.0 0.8830800000000001 0.11692000000000001 0.49999999999999994 1.0000\n O O4 1.0 0.1169200000000001 0.8830800000000002 0.49999999999999994 1.0000\n O O5 1.0 0.767903 0.767903 0.5138070000000001 1.0000\n O O6 1.0 0.232097 0.232097 0.486193 1.0000\n O O7 1.0 0.360218 0.17013 0.079894 1.0000\n O O8 1.0 0.6397820000000002 0.8298700000000001 0.920106 1.0000\n O O9 1.0 0.82987 0.639782 0.920106 1.0000\n O O10 1.0 0.17013 0.360218 0.079894 1.0000\n O O11 1.0 0.709936 0.9890609999999999 0.20161300000000001 1.0000\n O O12 1.0 0.290064 0.01093900000000001 0.798387 1.0000\n O O13 1.0 0.010939000000000003 0.290064 0.798387 1.0000\n O O14 1.0 0.9890610000000001 0.7099359999999999 0.20161300000000001 1.0000\n O O15 1.0 0.971207 0.971207 0.8099110000000002 1.0000\n O O16 1.0 0.028793 0.028793000000000003 0.190089 1.0000\n Cr Cr1 1.0 0.676630437 0.824103857 0.687640421 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa59cf73-9b56-40c2-8ff6-8521ff0328be", "mp_id": "mp-2232781", "action_prompt": "Insert a K atom in the line between atoms at indices 11 and 3, and the inserted atom must be 1.20 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2K\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2 K1\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n K K1 1.0 0.4777151420200001 0.12026508956000002 0.07830462485999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "309d4a37-e7da-4a12-bcd6-dd1f1611cb79", "mp_id": "mp-754324", "action_prompt": "Insert a Se atom in the line between atoms at indices 12 and 2, and the inserted atom must be 1.75 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V3CrO8\n_chemical_formula_sum \"Li4 V3 Cr1 O8\"\n_cell_length_a 5.1846374\n_cell_length_b 5.94699905\n_cell_length_c 5.94836902\n_cell_angle_alpha 119.98527032\n_cell_angle_beta 90.01292192\n_cell_angle_gamma 73.34443582\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0011439999999999719 0.996144 0.497649 1.0000\n Li Li2 1.0 0.9988450000000001 0.003873 0.002354 1.0000\n Li Li3 1.0 0.999807 0.500064 0.494871 1.0000\n Li Li4 1.0 0.0002009999999999821 0.499896 0.005108 1.0000\n V V1 1.0 0.500005 3.0000000000013255e-05 0.750028 1.0000\n V V2 1.0 0.500015 4.4000000000016845e-05 0.250016 1.0000\n V V3 1.0 0.500018 0.49996900000000005 0.74998 1.0000\n Cr Cr1 1.0 0.500046 0.499798 0.249869 1.0000\n O O1 1.0 0.273208 0.24226699999999995 0.620775 1.0000\n O O2 1.0 0.7305310000000003 0.256227 0.880771 1.0000\n O O3 1.0 0.270008 0.24569300000000005 0.124208 1.0000\n O O4 1.0 0.731007 0.25932600000000006 0.378721 1.0000\n O O5 1.0 0.26942300000000013 0.74384 0.619295 1.0000\n O O6 1.0 0.7268120000000001 0.757723 0.879228 1.0000\n O O7 1.0 0.268929 0.7407370000000001 0.12130200000000001 1.0000\n O O8 1.0 0.7300020000000003 0.754368 0.375826 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V3CrO8Se\n_chemical_formula_sum \"Li4 V3 Cr1 O8 Se1\"\n_cell_length_a 5.1846374\n_cell_length_b 5.94699905\n_cell_length_c 5.94836902\n_cell_angle_alpha 119.98527032\n_cell_angle_beta 90.01292192\n_cell_angle_gamma 73.34443582\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0011439999999999719 0.996144 0.497649 1.0000\n Li Li2 1.0 0.9988450000000001 0.003873 0.002354 1.0000\n Li Li3 1.0 0.999807 0.500064 0.494871 1.0000\n Li Li4 1.0 0.0002009999999999821 0.499896 0.005108 1.0000\n V V1 1.0 0.500005 3.0000000000013255e-05 0.750028 1.0000\n V V2 1.0 0.500015 4.4000000000016845e-05 0.250016 1.0000\n V V3 1.0 0.500018 0.49996900000000005 0.74998 1.0000\n Cr Cr1 1.0 0.500046 0.499798 0.249869 1.0000\n O O1 1.0 0.273208 0.24226699999999995 0.620775 1.0000\n O O2 1.0 0.7305310000000003 0.256227 0.880771 1.0000\n O O3 1.0 0.270008 0.24569300000000005 0.124208 1.0000\n O O4 1.0 0.731007 0.25932600000000006 0.378721 1.0000\n O O5 1.0 0.26942300000000013 0.74384 0.619295 1.0000\n O O6 1.0 0.7268120000000001 0.757723 0.879228 1.0000\n O O7 1.0 0.268929 0.7407370000000001 0.12130200000000001 1.0000\n O O8 1.0 0.7300020000000003 0.754368 0.375826 1.0000\n Se Se1 1.0 0.6273111600000002 0.62438976 0.55832724 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d28ddf3-01a1-4760-9193-bc572090f11c", "mp_id": "mp-557634", "action_prompt": "Insert a Sm atom in the line between atoms at indices 18 and 10, and the inserted atom must be 8.45 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2V6P6O24\n_chemical_formula_sum \"Na2 V6 P6 O24\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2V6P6O24Sm\n_chemical_formula_sum \"Na2 V6 P6 O24 Sm1\"\n_cell_length_a 9.16078611\n_cell_length_b 9.16078611\n_cell_length_c 9.16078611\n_cell_angle_alpha 137.98311874\n_cell_angle_beta 108.69638476\n_cell_angle_gamma 86.35921864\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.649384 0.399384 1.0000\n Na Na2 1.0 0.75 0.35061600000000004 0.600616 1.0000\n V V1 1.0 0.3860410000000001 0.886041 0.0 1.0000\n V V2 1.0 0.0 0.0 0.0 1.0000\n V V3 1.0 0.113959 0.11395899999999998 0.4999999999999999 1.0000\n V V4 1.0 0.613959 0.11395900000000002 0.0 1.0000\n V V5 1.0 0.886041 0.886041 0.4999999999999999 1.0000\n V V6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n P P1 1.0 0.676522 0.6765219999999998 0.4999999999999999 1.0000\n P P2 1.0 0.176522 0.676522 0.0 1.0000\n P P3 1.0 0.75 0.833432 0.083432 1.0000\n P P4 1.0 0.24999999999999994 0.16656799999999997 0.9165679999999999 1.0000\n P P5 1.0 0.823478 0.323478 0.0 1.0000\n P P6 1.0 0.323478 0.32347799999999993 0.4999999999999999 1.0000\n O O1 1.0 0.365418 0.7122560000000001 0.065664 1.0000\n O O2 1.0 0.6497070000000001 0.429149 0.349812 1.0000\n O O3 1.0 0.9206630000000001 0.570851 0.22055799999999998 1.0000\n O O4 1.0 0.344535 0.391581 0.047045 1.0000\n O O5 1.0 0.134582 0.200245 0.346837 1.0000\n O O6 1.0 0.655465 0.6084189999999999 0.9529549999999999 1.0000\n O O7 1.0 0.853408 0.200245 0.065664 1.0000\n O O8 1.0 0.0793370000000001 0.429149 0.779442 1.0000\n O O9 1.0 0.420663 0.20010499999999998 0.349812 1.0000\n O O10 1.0 0.865226 0.983903 0.349129 1.0000\n O O11 1.0 0.146592 0.7997550000000001 0.934336 1.0000\n O O12 1.0 0.646592 0.7122560000000001 0.346837 1.0000\n O O13 1.0 0.353408 0.287744 0.653163 1.0000\n O O14 1.0 0.634774 0.983903 0.11867700000000002 1.0000\n O O15 1.0 0.36522599999999994 0.01609700000000017 0.8813229999999999 1.0000\n O O16 1.0 0.155465 0.20251 0.047045 1.0000\n O O17 1.0 0.634582 0.287744 0.934336 1.0000\n O O18 1.0 0.844535 0.7974899999999999 0.9529549999999999 1.0000\n O O19 1.0 0.865418 0.7997550000000001 0.653163 1.0000\n O O20 1.0 0.149707 0.799895 0.22055799999999998 1.0000\n O O21 1.0 0.8502930000000001 0.20010500000000012 0.779442 1.0000\n O O22 1.0 0.350293 0.570851 0.650188 1.0000\n O O23 1.0 0.13477399999999998 0.016097000000000073 0.650871 1.0000\n O O24 1.0 0.579337 0.7998949999999999 0.650188 1.0000\n Sm Sm1 1.0 0.6423018500000001 0.7226242749999999 0.129527875 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f601086a-131d-4a5f-bc02-3f583faa39a2", "mp_id": "mp-768442", "action_prompt": "Insert a Pu atom in the line between atoms at indices 16 and 10, and the inserted atom must be 2.82 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4B8O20\n_chemical_formula_sum \"Li4 Mn4 B8 O20\"\n_cell_length_a 9.305121\n_cell_length_b 6.053043\n_cell_length_c 6.89281067\n_cell_angle_alpha 75.55919999000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43795300000000004 0.665867 0.788444 1.0000\n Li Li2 1.0 0.062047000000000005 0.16586700000000004 0.788444 1.0000\n Li Li3 1.0 0.9379530000000001 0.8341330000000001 0.211556 1.0000\n Li Li4 1.0 0.562047 0.334133 0.211556 1.0000\n Mn Mn1 1.0 0.825189 0.7788709999999999 0.759221 1.0000\n Mn Mn2 1.0 0.6748110000000002 0.278871 0.759221 1.0000\n Mn Mn3 1.0 0.325189 0.721129 0.240779 1.0000\n Mn Mn4 1.0 0.174811 0.22112900000000005 0.240779 1.0000\n B B1 1.0 0.121012 0.6795889999999999 0.9077060000000001 1.0000\n B B2 1.0 0.378988 0.17958899999999994 0.9077060000000001 1.0000\n B B3 1.0 0.089133 0.737223 0.54324 1.0000\n B B4 1.0 0.589133 0.762777 0.45676 1.0000\n B B5 1.0 0.410867 0.237223 0.54324 1.0000\n B B6 1.0 0.9108670000000001 0.262777 0.45676 1.0000\n B B7 1.0 0.621012 0.820411 0.092294 1.0000\n B B8 1.0 0.878988 0.3204110000000001 0.092294 1.0000\n O O1 1.0 0.709791 0.9140910000000002 0.936348 1.0000\n O O2 1.0 0.994918 0.7883610000000001 0.930083 1.0000\n O O3 1.0 0.790209 0.4140910000000001 0.936348 1.0000\n O O4 1.0 0.505082 0.288361 0.930083 1.0000\n O O5 1.0 0.169712 0.6620370000000002 0.71925 1.0000\n O O6 1.0 0.653747 0.6863390000000001 0.639069 1.0000\n O O7 1.0 0.330288 0.162037 0.71925 1.0000\n O O8 1.0 0.942324 0.7428770000000002 0.540445 1.0000\n O O9 1.0 0.846253 0.18633900000000006 0.639069 1.0000\n O O10 1.0 0.442324 0.7571230000000001 0.459555 1.0000\n O O11 1.0 0.557676 0.24287700000000004 0.540445 1.0000\n O O12 1.0 0.153747 0.8136610000000002 0.360931 1.0000\n O O13 1.0 0.057676000000000005 0.25712300000000016 0.459555 1.0000\n O O14 1.0 0.669712 0.8379630000000001 0.28075 1.0000\n O O15 1.0 0.346253 0.3136610000000001 0.360931 1.0000\n O O16 1.0 0.830288 0.337963 0.28075 1.0000\n O O17 1.0 0.4949180000000001 0.7116390000000002 0.069917 1.0000\n O O18 1.0 0.20979100000000003 0.585909 0.063652 1.0000\n O O19 1.0 0.005082 0.211639 0.069917 1.0000\n O O20 1.0 0.290209 0.085909 0.063652 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4B8O20Pu\n_chemical_formula_sum \"Li4 Mn4 B8 O20 Pu1\"\n_cell_length_a 9.305121\n_cell_length_b 6.053043\n_cell_length_c 6.89281067\n_cell_angle_alpha 75.55919999000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43795300000000004 0.665867 0.788444 1.0000\n Li Li2 1.0 0.062047000000000005 0.16586700000000004 0.788444 1.0000\n Li Li3 1.0 0.9379530000000001 0.8341330000000001 0.211556 1.0000\n Li Li4 1.0 0.562047 0.334133 0.211556 1.0000\n Mn Mn1 1.0 0.825189 0.7788709999999999 0.759221 1.0000\n Mn Mn2 1.0 0.6748110000000002 0.278871 0.759221 1.0000\n Mn Mn3 1.0 0.325189 0.721129 0.240779 1.0000\n Mn Mn4 1.0 0.174811 0.22112900000000005 0.240779 1.0000\n B B1 1.0 0.121012 0.6795889999999999 0.9077060000000001 1.0000\n B B2 1.0 0.378988 0.17958899999999994 0.9077060000000001 1.0000\n B B3 1.0 0.089133 0.737223 0.54324 1.0000\n B B4 1.0 0.589133 0.762777 0.45676 1.0000\n B B5 1.0 0.410867 0.237223 0.54324 1.0000\n B B6 1.0 0.9108670000000001 0.262777 0.45676 1.0000\n B B7 1.0 0.621012 0.820411 0.092294 1.0000\n B B8 1.0 0.878988 0.3204110000000001 0.092294 1.0000\n O O1 1.0 0.709791 0.9140910000000002 0.936348 1.0000\n O O2 1.0 0.994918 0.7883610000000001 0.930083 1.0000\n O O3 1.0 0.790209 0.4140910000000001 0.936348 1.0000\n O O4 1.0 0.505082 0.288361 0.930083 1.0000\n O O5 1.0 0.169712 0.6620370000000002 0.71925 1.0000\n O O6 1.0 0.653747 0.6863390000000001 0.639069 1.0000\n O O7 1.0 0.330288 0.162037 0.71925 1.0000\n O O8 1.0 0.942324 0.7428770000000002 0.540445 1.0000\n O O9 1.0 0.846253 0.18633900000000006 0.639069 1.0000\n O O10 1.0 0.442324 0.7571230000000001 0.459555 1.0000\n O O11 1.0 0.557676 0.24287700000000004 0.540445 1.0000\n O O12 1.0 0.153747 0.8136610000000002 0.360931 1.0000\n O O13 1.0 0.057676000000000005 0.25712300000000016 0.459555 1.0000\n O O14 1.0 0.669712 0.8379630000000001 0.28075 1.0000\n O O15 1.0 0.346253 0.3136610000000001 0.360931 1.0000\n O O16 1.0 0.830288 0.337963 0.28075 1.0000\n O O17 1.0 0.4949180000000001 0.7116390000000002 0.069917 1.0000\n O O18 1.0 0.20979100000000003 0.585909 0.063652 1.0000\n O O19 1.0 0.005082 0.211639 0.069917 1.0000\n O O20 1.0 0.290209 0.085909 0.063652 1.0000\n Pu Pu1 1.0 0.4435287179999999 0.8382146280000001 0.7677046679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ecb9292-8f00-45dd-a6c8-16e6d11c0e93", "mp_id": "mp-1245478", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 14, and the inserted atom must be 1.00 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Fe8N12\n_chemical_formula_sum \"Cr4 Fe8 N12\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Fe8N12Nd\n_chemical_formula_sum \"Cr4 Fe8 N12 Nd1\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n Nd Nd1 1.0 0.4657157936000003 0.57948211258 0.3934958057499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0aee582c-3067-4d12-b993-ddb87faa8d5e", "mp_id": "mp-1223259", "action_prompt": "Insert a Ge atom in the line between atoms at indices 0 and 4, and the inserted atom must be 1.50 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2CoNiO6\n_chemical_formula_sum \"La2 Co1 Ni1 O6\"\n_cell_length_a 5.4274163\n_cell_length_b 5.4274163\n_cell_length_c 5.42741624\n_cell_angle_alpha 61.602393410000005\n_cell_angle_beta 61.60239340999999\n_cell_angle_gamma 61.60238939\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.2513 0.2513 0.2513 1.0000\n La La2 1.0 0.7486999999999998 0.7487000000000003 0.7486999999999999 1.0000\n Co Co1 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6741800000000002 0.805968 0.265777 1.0000\n O O2 1.0 0.26577700000000015 0.6741799999999999 0.805968 1.0000\n O O3 1.0 0.805968 0.26577699999999993 0.67418 1.0000\n O O4 1.0 0.734223 0.32582 0.194032 1.0000\n O O5 1.0 0.19403199999999998 0.7342230000000001 0.32582 1.0000\n O O6 1.0 0.32581999999999994 0.19403200000000004 0.734223 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2CoNiO6Ge\n_chemical_formula_sum \"La2 Co1 Ni1 O6 Ge1\"\n_cell_length_a 5.4274163\n_cell_length_b 5.4274163\n_cell_length_c 5.42741624\n_cell_angle_alpha 61.602393410000005\n_cell_angle_beta 61.60239340999999\n_cell_angle_gamma 61.60238939\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.2513 0.2513 0.2513 1.0000\n La La2 1.0 0.7486999999999998 0.7487000000000003 0.7486999999999999 1.0000\n Co Co1 1.0 0.4999999999999998 0.5 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6741800000000002 0.805968 0.265777 1.0000\n O O2 1.0 0.26577700000000015 0.6741799999999999 0.805968 1.0000\n O O3 1.0 0.805968 0.26577699999999993 0.67418 1.0000\n O O4 1.0 0.734223 0.32582 0.194032 1.0000\n O O5 1.0 0.19403199999999998 0.7342230000000001 0.32582 1.0000\n O O6 1.0 0.32581999999999994 0.19403200000000004 0.734223 1.0000\n Ge Ge1 1.0 0.38831312 0.431012432 0.25599054800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ca1393d-ae79-4e6f-b7d9-d4e620ab9b14", "mp_id": "mp-29853", "action_prompt": "Insert a Sg atom in the line between atoms at indices 14 and 24, and the inserted atom must be 1.57 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg8C8N16\n_chemical_formula_sum \"Hg8 C8 N16\"\n_cell_length_a 6.922238\n_cell_length_b 7.269546\n_cell_length_c 10.654594\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.15563800000000003 0.293731 0.6270410000000001 1.0000\n Hg Hg2 1.0 0.655638 0.206269 0.37295900000000004 1.0000\n Hg Hg3 1.0 0.8443620000000003 0.793731 0.8729590000000002 1.0000\n Hg Hg4 1.0 0.3443620000000001 0.706269 0.12704100000000002 1.0000\n Hg Hg5 1.0 0.8443620000000003 0.706269 0.37295900000000004 1.0000\n Hg Hg6 1.0 0.3443620000000001 0.793731 0.6270410000000001 1.0000\n Hg Hg7 1.0 0.15563800000000003 0.206269 0.12704100000000002 1.0000\n Hg Hg8 1.0 0.655638 0.293731 0.8729590000000002 1.0000\n C C1 1.0 0.6659700000000002 0.39586599999999983 0.61528 1.0000\n C C2 1.0 0.3340300000000001 0.6041339999999998 0.38472000000000006 1.0000\n C C3 1.0 0.83403 0.895866 0.61528 1.0000\n C C4 1.0 0.6659700000000002 0.10413399999999999 0.11528000000000002 1.0000\n C C5 1.0 0.16597000000000003 0.39586599999999983 0.88472 1.0000\n C C6 1.0 0.16597000000000003 0.10413399999999999 0.38472000000000006 1.0000\n C C7 1.0 0.3340300000000001 0.895866 0.88472 1.0000\n C C8 1.0 0.83403 0.6041339999999998 0.11528000000000002 1.0000\n N N1 1.0 0.920304 0.56113 0.21249000000000007 1.0000\n N N2 1.0 0.4203040000000002 0.9388699999999996 0.78751 1.0000\n N N3 1.0 0.079696 0.06113 0.28751 1.0000\n N N4 1.0 0.4203040000000002 0.56113 0.28751 1.0000\n N N5 1.0 0.5796960000000001 0.4388699999999998 0.7124900000000001 1.0000\n N N6 1.0 0.079696 0.4388699999999998 0.78751 1.0000\n N N7 1.0 0.5796960000000001 0.06113 0.21249000000000007 1.0000\n N N8 1.0 0.920304 0.9388699999999996 0.7124900000000001 1.0000\n N N9 1.0 0.742971 0.627255 0.016626 1.0000\n N N10 1.0 0.24297100000000008 0.8727449999999998 0.9833740000000001 1.0000\n N N11 1.0 0.257029 0.127255 0.48337400000000014 1.0000\n N N12 1.0 0.7570290000000003 0.372745 0.516626 1.0000\n N N13 1.0 0.257029 0.372745 0.9833740000000001 1.0000\n N N14 1.0 0.7570290000000003 0.127255 0.016626 1.0000\n N N15 1.0 0.742971 0.8727449999999998 0.516626 1.0000\n N N16 1.0 0.24297100000000008 0.627255 0.48337400000000014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg8C8N16Sg\n_chemical_formula_sum \"Hg8 C8 N16 Sg1\"\n_cell_length_a 6.922238\n_cell_length_b 7.269546\n_cell_length_c 10.654594\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.15563800000000003 0.293731 0.6270410000000001 1.0000\n Hg Hg2 1.0 0.655638 0.206269 0.37295900000000004 1.0000\n Hg Hg3 1.0 0.8443620000000003 0.793731 0.8729590000000002 1.0000\n Hg Hg4 1.0 0.3443620000000001 0.706269 0.12704100000000002 1.0000\n Hg Hg5 1.0 0.8443620000000003 0.706269 0.37295900000000004 1.0000\n Hg Hg6 1.0 0.3443620000000001 0.793731 0.6270410000000001 1.0000\n Hg Hg7 1.0 0.15563800000000003 0.206269 0.12704100000000002 1.0000\n Hg Hg8 1.0 0.655638 0.293731 0.8729590000000002 1.0000\n C C1 1.0 0.6659700000000002 0.39586599999999983 0.61528 1.0000\n C C2 1.0 0.3340300000000001 0.6041339999999998 0.38472000000000006 1.0000\n C C3 1.0 0.83403 0.895866 0.61528 1.0000\n C C4 1.0 0.6659700000000002 0.10413399999999999 0.11528000000000002 1.0000\n C C5 1.0 0.16597000000000003 0.39586599999999983 0.88472 1.0000\n C C6 1.0 0.16597000000000003 0.10413399999999999 0.38472000000000006 1.0000\n C C7 1.0 0.3340300000000001 0.895866 0.88472 1.0000\n C C8 1.0 0.83403 0.6041339999999998 0.11528000000000002 1.0000\n N N1 1.0 0.920304 0.56113 0.21249000000000007 1.0000\n N N2 1.0 0.4203040000000002 0.9388699999999996 0.78751 1.0000\n N N3 1.0 0.079696 0.06113 0.28751 1.0000\n N N4 1.0 0.4203040000000002 0.56113 0.28751 1.0000\n N N5 1.0 0.5796960000000001 0.4388699999999998 0.7124900000000001 1.0000\n N N6 1.0 0.079696 0.4388699999999998 0.78751 1.0000\n N N7 1.0 0.5796960000000001 0.06113 0.21249000000000007 1.0000\n N N8 1.0 0.920304 0.9388699999999996 0.7124900000000001 1.0000\n N N9 1.0 0.742971 0.627255 0.016626 1.0000\n N N10 1.0 0.24297100000000008 0.8727449999999998 0.9833740000000001 1.0000\n N N11 1.0 0.257029 0.127255 0.48337400000000014 1.0000\n N N12 1.0 0.7570290000000003 0.372745 0.516626 1.0000\n N N13 1.0 0.257029 0.372745 0.9833740000000001 1.0000\n N N14 1.0 0.7570290000000003 0.127255 0.016626 1.0000\n N N15 1.0 0.742971 0.8727449999999998 0.516626 1.0000\n N N16 1.0 0.24297100000000008 0.627255 0.48337400000000014 1.0000\n Sg Sg1 1.0 0.3990516190000001 0.853156851 0.746693054 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f8cdd6c-cd5e-42a0-acb1-569f56bed06c", "mp_id": "mp-1188256", "action_prompt": "Insert a Ce atom in the line between atoms at indices 10 and 4, and the inserted atom must be 2.95 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Ni4Se12\n_chemical_formula_sum \"U4 Ni4 Se12\"\n_cell_length_a 6.255074\n_cell_length_b 7.38731\n_cell_length_c 8.8402\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.433506 0.869119 0.25 1.0000\n U U2 1.0 0.066494 0.36911900000000014 0.25 1.0000\n U U3 1.0 0.566494 0.13088100000000003 0.75 1.0000\n U U4 1.0 0.933506 0.630881 0.75 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.649301 0.538452 0.25 1.0000\n Se Se2 1.0 0.850699 0.038452 0.25 1.0000\n Se Se3 1.0 0.3506989999999999 0.4615480000000002 0.75 1.0000\n Se Se4 1.0 0.149301 0.9615480000000003 0.75 1.0000\n Se Se5 1.0 0.665926 0.827937 0.551272 1.0000\n Se Se6 1.0 0.834074 0.327937 0.948728 1.0000\n Se Se7 1.0 0.334074 0.172063 0.051272 1.0000\n Se Se8 1.0 0.165926 0.672063 0.448728 1.0000\n Se Se9 1.0 0.334074 0.172063 0.448728 1.0000\n Se Se10 1.0 0.165926 0.672063 0.051272 1.0000\n Se Se11 1.0 0.665926 0.827937 0.948728 1.0000\n Se Se12 1.0 0.834074 0.327937 0.551272 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Ni4Se12Ce\n_chemical_formula_sum \"U4 Ni4 Se12 Ce1\"\n_cell_length_a 6.255074\n_cell_length_b 7.38731\n_cell_length_c 8.8402\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.433506 0.869119 0.25 1.0000\n U U2 1.0 0.066494 0.36911900000000014 0.25 1.0000\n U U3 1.0 0.566494 0.13088100000000003 0.75 1.0000\n U U4 1.0 0.933506 0.630881 0.75 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ni Ni3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Ni Ni4 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.649301 0.538452 0.25 1.0000\n Se Se2 1.0 0.850699 0.038452 0.25 1.0000\n Se Se3 1.0 0.3506989999999999 0.4615480000000002 0.75 1.0000\n Se Se4 1.0 0.149301 0.9615480000000003 0.75 1.0000\n Se Se5 1.0 0.665926 0.827937 0.551272 1.0000\n Se Se6 1.0 0.834074 0.327937 0.948728 1.0000\n Se Se7 1.0 0.334074 0.172063 0.051272 1.0000\n Se Se8 1.0 0.165926 0.672063 0.448728 1.0000\n Se Se9 1.0 0.334074 0.172063 0.448728 1.0000\n Se Se10 1.0 0.165926 0.672063 0.051272 1.0000\n Se Se11 1.0 0.665926 0.827937 0.948728 1.0000\n Se Se12 1.0 0.834074 0.327937 0.551272 1.0000\n Ce Ce1 1.0 0.41639143999999995 0.4784668800000001 0.42 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "20e94253-7b8d-486e-83fa-1480ce7f02a7", "mp_id": "mp-1209004", "action_prompt": "Insert a Fm atom in the line between atoms at indices 9 and 14, and the inserted atom must be 6.23 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Tl2Cu6Se10\n_chemical_formula_sum \"Sc4 Tl2 Cu6 Se10\"\n_cell_length_a 7.44609395\n_cell_length_b 7.446093949999999\n_cell_length_c 16.384875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.97807307000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.691935 0.308065 0.593992 1.0000\n Sc Sc2 1.0 0.30806500000000026 0.6919350000000001 0.406008 1.0000\n Sc Sc3 1.0 0.30806500000000026 0.6919350000000001 0.093992 1.0000\n Sc Sc4 1.0 0.691935 0.308065 0.906008 1.0000\n Tl Tl1 1.0 0.5648350000000003 0.435165 0.25 1.0000\n Tl Tl2 1.0 0.435165 0.564835 0.75 1.0000\n Cu Cu1 1.0 0.9174060000000002 0.082594 0.5358500000000004 1.0000\n Cu Cu2 1.0 0.0825939999999999 0.917406 0.46415 1.0000\n Cu Cu3 1.0 0.0825939999999999 0.917406 0.03585 1.0000\n Cu Cu4 1.0 0.9174060000000002 0.082594 0.96415 1.0000\n Cu Cu5 1.0 0.8473130000000003 0.152687 0.25 1.0000\n Cu Cu6 1.0 0.15268700000000027 0.847313 0.75 1.0000\n Se Se1 1.0 0.2495030000000001 0.7504970000000001 0.25 1.0000\n Se Se2 1.0 0.7504970000000001 0.249503 0.75 1.0000\n Se Se3 1.0 0.936517 0.063483 0.117053 1.0000\n Se Se4 1.0 0.06348300000000012 0.9365170000000002 0.8829470000000004 1.0000\n Se Se5 1.0 0.06348300000000012 0.9365170000000002 0.617053 1.0000\n Se Se6 1.0 0.936517 0.063483 0.382947 1.0000\n Se Se7 1.0 0.674098 0.325902 0.070867 1.0000\n Se Se8 1.0 0.32590199999999997 0.674098 0.929133 1.0000\n Se Se9 1.0 0.32590199999999997 0.674098 0.570867 1.0000\n Se Se10 1.0 0.674098 0.325902 0.429133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Tl2Cu6Se10Fm\n_chemical_formula_sum \"Sc4 Tl2 Cu6 Se10 Fm1\"\n_cell_length_a 7.44609395\n_cell_length_b 7.446093949999999\n_cell_length_c 16.384875\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.97807307000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.691935 0.308065 0.593992 1.0000\n Sc Sc2 1.0 0.30806500000000026 0.6919350000000001 0.406008 1.0000\n Sc Sc3 1.0 0.30806500000000026 0.6919350000000001 0.093992 1.0000\n Sc Sc4 1.0 0.691935 0.308065 0.906008 1.0000\n Tl Tl1 1.0 0.5648350000000003 0.435165 0.25 1.0000\n Tl Tl2 1.0 0.435165 0.564835 0.75 1.0000\n Cu Cu1 1.0 0.9174060000000002 0.082594 0.5358500000000004 1.0000\n Cu Cu2 1.0 0.0825939999999999 0.917406 0.46415 1.0000\n Cu Cu3 1.0 0.0825939999999999 0.917406 0.03585 1.0000\n Cu Cu4 1.0 0.9174060000000002 0.082594 0.96415 1.0000\n Cu Cu5 1.0 0.8473130000000003 0.152687 0.25 1.0000\n Cu Cu6 1.0 0.15268700000000027 0.847313 0.75 1.0000\n Se Se1 1.0 0.2495030000000001 0.7504970000000001 0.25 1.0000\n Se Se2 1.0 0.7504970000000001 0.249503 0.75 1.0000\n Se Se3 1.0 0.936517 0.063483 0.117053 1.0000\n Se Se4 1.0 0.06348300000000012 0.9365170000000002 0.8829470000000004 1.0000\n Se Se5 1.0 0.06348300000000012 0.9365170000000002 0.617053 1.0000\n Se Se6 1.0 0.936517 0.063483 0.382947 1.0000\n Se Se7 1.0 0.674098 0.325902 0.070867 1.0000\n Se Se8 1.0 0.32590199999999997 0.674098 0.929133 1.0000\n Se Se9 1.0 0.32590199999999997 0.674098 0.570867 1.0000\n Se Se10 1.0 0.674098 0.325902 0.429133 1.0000\n Fm Fm1 1.0 0.9259868390000001 0.074013161 0.583803447 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39e4320e-0e0e-44d7-a55a-d28b79adef5c", "mp_id": "mp-569221", "action_prompt": "Insert a Md atom in the line between atoms at indices 3 and 29, and the inserted atom must be 0.78 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2C12N18\n_chemical_formula_sum \"Sm2 C12 N18\"\n_cell_length_a 7.10072599\n_cell_length_b 7.10072599\n_cell_length_c 10.592717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.80041197\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.28366600000000014 0.7163340000000004 0.75 1.0000\n Sm Sm2 1.0 0.716334 0.2836660000000001 0.25 1.0000\n C C1 1.0 0.267847 0.4417050000000001 0.25 1.0000\n C C2 1.0 0.558295 0.7321530000000004 0.25 1.0000\n C C3 1.0 0.9998069999999999 0.707945 0.054037999999999996 1.0000\n C C4 1.0 0.707945 0.999807 0.554038 1.0000\n C C5 1.0 0.4417049999999999 0.26784700000000006 0.75 1.0000\n C C6 1.0 0.00019300000000001778 0.29205500000000006 0.945962 1.0000\n C C7 1.0 0.9998069999999999 0.707945 0.445962 1.0000\n C C8 1.0 0.732153 0.558295 0.75 1.0000\n C C9 1.0 0.00019300000000001778 0.29205500000000006 0.554038 1.0000\n C C10 1.0 0.707945 0.999807 0.945962 1.0000\n C C11 1.0 0.292055 0.00019300000000000006 0.054037999999999996 1.0000\n C C12 1.0 0.292055 0.00019300000000000006 0.445962 1.0000\n N N1 1.0 0.857827 0.574871 0.100842 1.0000\n N N2 1.0 0.087564 0.352027 0.25 1.0000\n N N3 1.0 0.14217300000000002 0.42512900000000015 0.8991579999999999 1.0000\n N N4 1.0 0.857827 0.574871 0.39915799999999996 1.0000\n N N5 1.0 0.15413800000000002 0.8458620000000002 0.505441 1.0000\n N N6 1.0 0.46801600000000004 0.5319840000000001 0.25 1.0000\n N N7 1.0 0.14217300000000002 0.42512900000000015 0.600842 1.0000\n N N8 1.0 0.9124359999999999 0.6479730000000004 0.75 1.0000\n N N9 1.0 0.647973 0.9124360000000004 0.25 1.0000\n N N10 1.0 0.35202699999999987 0.087564 0.75 1.0000\n N N11 1.0 0.4251289999999998 0.142173 0.100842 1.0000\n N N12 1.0 0.845862 0.15413800000000005 0.005441 1.0000\n N N13 1.0 0.15413800000000002 0.8458620000000002 0.994559 1.0000\n N N14 1.0 0.4251289999999998 0.142173 0.39915799999999996 1.0000\n N N15 1.0 0.845862 0.15413800000000005 0.494559 1.0000\n N N16 1.0 0.531984 0.46801600000000015 0.75 1.0000\n N N17 1.0 0.574871 0.857827 0.600842 1.0000\n N N18 1.0 0.574871 0.857827 0.8991579999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2C12N18Md\n_chemical_formula_sum \"Sm2 C12 N18 Md1\"\n_cell_length_a 7.10072599\n_cell_length_b 7.10072599\n_cell_length_c 10.592717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.80041197\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.28366600000000014 0.7163340000000004 0.75 1.0000\n Sm Sm2 1.0 0.716334 0.2836660000000001 0.25 1.0000\n C C1 1.0 0.267847 0.4417050000000001 0.25 1.0000\n C C2 1.0 0.558295 0.7321530000000004 0.25 1.0000\n C C3 1.0 0.9998069999999999 0.707945 0.054037999999999996 1.0000\n C C4 1.0 0.707945 0.999807 0.554038 1.0000\n C C5 1.0 0.4417049999999999 0.26784700000000006 0.75 1.0000\n C C6 1.0 0.00019300000000001778 0.29205500000000006 0.945962 1.0000\n C C7 1.0 0.9998069999999999 0.707945 0.445962 1.0000\n C C8 1.0 0.732153 0.558295 0.75 1.0000\n C C9 1.0 0.00019300000000001778 0.29205500000000006 0.554038 1.0000\n C C10 1.0 0.707945 0.999807 0.945962 1.0000\n C C11 1.0 0.292055 0.00019300000000000006 0.054037999999999996 1.0000\n C C12 1.0 0.292055 0.00019300000000000006 0.445962 1.0000\n N N1 1.0 0.857827 0.574871 0.100842 1.0000\n N N2 1.0 0.087564 0.352027 0.25 1.0000\n N N3 1.0 0.14217300000000002 0.42512900000000015 0.8991579999999999 1.0000\n N N4 1.0 0.857827 0.574871 0.39915799999999996 1.0000\n N N5 1.0 0.15413800000000002 0.8458620000000002 0.505441 1.0000\n N N6 1.0 0.46801600000000004 0.5319840000000001 0.25 1.0000\n N N7 1.0 0.14217300000000002 0.42512900000000015 0.600842 1.0000\n N N8 1.0 0.9124359999999999 0.6479730000000004 0.75 1.0000\n N N9 1.0 0.647973 0.9124360000000004 0.25 1.0000\n N N10 1.0 0.35202699999999987 0.087564 0.75 1.0000\n N N11 1.0 0.4251289999999998 0.142173 0.100842 1.0000\n N N12 1.0 0.845862 0.15413800000000005 0.005441 1.0000\n N N13 1.0 0.15413800000000002 0.8458620000000002 0.994559 1.0000\n N N14 1.0 0.4251289999999998 0.142173 0.39915799999999996 1.0000\n N N15 1.0 0.845862 0.15413800000000005 0.494559 1.0000\n N N16 1.0 0.531984 0.46801600000000015 0.75 1.0000\n N N17 1.0 0.574871 0.857827 0.600842 1.0000\n N N18 1.0 0.574871 0.857827 0.8991579999999999 1.0000\n Md Md1 1.0 0.554637771 0.6954379570000003 0.3195 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06bc7146-98ec-4bad-8b62-6b1d5f0acecc", "mp_id": "mp-1193989", "action_prompt": "Insert a K atom in the line between atoms at indices 24 and 2, and the inserted atom must be 0.53 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Tb8S16\n_chemical_formula_sum \"Sr4 Tb8 S16\"\n_cell_length_a 4.00512644\n_cell_length_b 12.04160878\n_cell_length_c 14.38451258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.7575541499999998 0.33872726 1.0000\n Sr Sr2 1.0 0.25 0.25755415 0.16127274 1.0000\n Sr Sr3 1.0 0.75 0.2424458499999999 0.6612727399999997 1.0000\n Sr Sr4 1.0 0.75 0.74244585 0.8387272599999996 1.0000\n Tb Tb1 1.0 0.25 0.43197406 0.38968237999999983 1.0000\n Tb Tb2 1.0 0.25 0.9319740599999998 0.11031762 1.0000\n Tb Tb3 1.0 0.75 0.56802594 0.61031762 1.0000\n Tb Tb4 1.0 0.75 0.06802593999999998 0.88968238 1.0000\n Tb Tb5 1.0 0.25 0.41858764 0.8989156299999996 1.0000\n Tb Tb6 1.0 0.25 0.91858764 0.6010843699999999 1.0000\n Tb Tb7 1.0 0.75 0.58141236 0.10108437 1.0000\n Tb Tb8 1.0 0.75 0.08141235999999999 0.39891563 1.0000\n S S1 1.0 0.25 0.20695968 0.8245769 1.0000\n S S2 1.0 0.25 0.70695968 0.6754230999999999 1.0000\n S S3 1.0 0.75 0.7930403199999999 0.17542309999999992 1.0000\n S S4 1.0 0.75 0.29304032 0.3245769 1.0000\n S S5 1.0 0.25 0.13002041 0.52725244 1.0000\n S S6 1.0 0.25 0.63002041 0.9727475599999997 1.0000\n S S7 1.0 0.75 0.86997959 0.47274756 1.0000\n S S8 1.0 0.75 0.36997959 0.027252439999999996 1.0000\n S S9 1.0 0.25 0.023103769999999992 0.28413803 1.0000\n S S10 1.0 0.25 0.5231037699999999 0.2158619699999999 1.0000\n S S11 1.0 0.75 0.9768962299999999 0.7158619699999996 1.0000\n S S12 1.0 0.75 0.47689623 0.7841380299999997 1.0000\n S S13 1.0 0.25 0.4140840899999999 0.57851079 1.0000\n S S14 1.0 0.25 0.9140840899999998 0.92148921 1.0000\n S S15 1.0 0.75 0.58591591 0.42148920999999984 1.0000\n S S16 1.0 0.75 0.08591591 0.07851079 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Tb8S16K\n_chemical_formula_sum \"Sr4 Tb8 S16 K1\"\n_cell_length_a 4.00512644\n_cell_length_b 12.04160878\n_cell_length_c 14.38451258\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.7575541499999998 0.33872726 1.0000\n Sr Sr2 1.0 0.25 0.25755415 0.16127274 1.0000\n Sr Sr3 1.0 0.75 0.2424458499999999 0.6612727399999997 1.0000\n Sr Sr4 1.0 0.75 0.74244585 0.8387272599999996 1.0000\n Tb Tb1 1.0 0.25 0.43197406 0.38968237999999983 1.0000\n Tb Tb2 1.0 0.25 0.9319740599999998 0.11031762 1.0000\n Tb Tb3 1.0 0.75 0.56802594 0.61031762 1.0000\n Tb Tb4 1.0 0.75 0.06802593999999998 0.88968238 1.0000\n Tb Tb5 1.0 0.25 0.41858764 0.8989156299999996 1.0000\n Tb Tb6 1.0 0.25 0.91858764 0.6010843699999999 1.0000\n Tb Tb7 1.0 0.75 0.58141236 0.10108437 1.0000\n Tb Tb8 1.0 0.75 0.08141235999999999 0.39891563 1.0000\n S S1 1.0 0.25 0.20695968 0.8245769 1.0000\n S S2 1.0 0.25 0.70695968 0.6754230999999999 1.0000\n S S3 1.0 0.75 0.7930403199999999 0.17542309999999992 1.0000\n S S4 1.0 0.75 0.29304032 0.3245769 1.0000\n S S5 1.0 0.25 0.13002041 0.52725244 1.0000\n S S6 1.0 0.25 0.63002041 0.9727475599999997 1.0000\n S S7 1.0 0.75 0.86997959 0.47274756 1.0000\n S S8 1.0 0.75 0.36997959 0.027252439999999996 1.0000\n S S9 1.0 0.25 0.023103769999999992 0.28413803 1.0000\n S S10 1.0 0.25 0.5231037699999999 0.2158619699999999 1.0000\n S S11 1.0 0.75 0.9768962299999999 0.7158619699999996 1.0000\n S S12 1.0 0.75 0.47689623 0.7841380299999997 1.0000\n S S13 1.0 0.25 0.4140840899999999 0.57851079 1.0000\n S S14 1.0 0.25 0.9140840899999998 0.92148921 1.0000\n S S15 1.0 0.75 0.58591591 0.42148920999999984 1.0000\n S S16 1.0 0.75 0.08591591 0.07851079 1.0000\n K K1 1.0 0.33449999999999996 0.3850772274399999 0.5924975595499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bdbc5a92-0f06-41bd-aad7-97a34010c8fa", "mp_id": "mp-1191504", "action_prompt": "Insert a Rb atom in the line between atoms at indices 14 and 20, and the inserted atom must be 1.87 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2S4N2O16\n_chemical_formula_sum \"Fe2 S4 N2 O16\"\n_cell_length_a 4.89555972\n_cell_length_b 4.89555972\n_cell_length_c 16.71673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.666667 0.333333 0.5972080000000003 1.0000\n Fe Fe2 1.0 0.333333 0.666667 0.09720800000000004 1.0000\n S S1 1.0 0.0 0.0 0.496229 1.0000\n S S2 1.0 0.0 0.0 0.9962290000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.19993300000000006 1.0000\n S S4 1.0 0.333333 0.666667 0.699933 1.0000\n N N1 1.0 0.333333 0.666667 0.352238 1.0000\n N N2 1.0 0.666667 0.333333 0.852238 1.0000\n O O1 1.0 0.0 0.0 0.408748 1.0000\n O O2 1.0 0.0 0.0 0.908748 1.0000\n O O3 1.0 0.9651510000000001 0.267979 0.526825 1.0000\n O O4 1.0 0.732021 0.6971720000000003 0.526825 1.0000\n O O5 1.0 0.302828 0.034849 0.526825 1.0000\n O O6 1.0 0.03484899999999999 0.732021 0.026825 1.0000\n O O7 1.0 0.267979 0.302828 0.026825 1.0000\n O O8 1.0 0.6971720000000001 0.9651510000000001 0.026825 1.0000\n O O9 1.0 0.666667 0.333333 0.28724700000000014 1.0000\n O O10 1.0 0.333333 0.666667 0.7872470000000001 1.0000\n O O11 1.0 0.406216 0.025953000000000007 0.169414 1.0000\n O O12 1.0 0.974047 0.3802630000000001 0.169414 1.0000\n O O13 1.0 0.619737 0.593784 0.169414 1.0000\n O O14 1.0 0.593784 0.974047 0.6694140000000003 1.0000\n O O15 1.0 0.025952999999999983 0.619737 0.6694140000000003 1.0000\n O O16 1.0 0.380263 0.406216 0.6694140000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2S4N2O16Rb\n_chemical_formula_sum \"Fe2 S4 N2 O16 Rb1\"\n_cell_length_a 4.89555972\n_cell_length_b 4.89555972\n_cell_length_c 16.71673\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.666667 0.333333 0.5972080000000003 1.0000\n Fe Fe2 1.0 0.333333 0.666667 0.09720800000000004 1.0000\n S S1 1.0 0.0 0.0 0.496229 1.0000\n S S2 1.0 0.0 0.0 0.9962290000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.19993300000000006 1.0000\n S S4 1.0 0.333333 0.666667 0.699933 1.0000\n N N1 1.0 0.333333 0.666667 0.352238 1.0000\n N N2 1.0 0.666667 0.333333 0.852238 1.0000\n O O1 1.0 0.0 0.0 0.408748 1.0000\n O O2 1.0 0.0 0.0 0.908748 1.0000\n O O3 1.0 0.9651510000000001 0.267979 0.526825 1.0000\n O O4 1.0 0.732021 0.6971720000000003 0.526825 1.0000\n O O5 1.0 0.302828 0.034849 0.526825 1.0000\n O O6 1.0 0.03484899999999999 0.732021 0.026825 1.0000\n O O7 1.0 0.267979 0.302828 0.026825 1.0000\n O O8 1.0 0.6971720000000001 0.9651510000000001 0.026825 1.0000\n O O9 1.0 0.666667 0.333333 0.28724700000000014 1.0000\n O O10 1.0 0.333333 0.666667 0.7872470000000001 1.0000\n O O11 1.0 0.406216 0.025953000000000007 0.169414 1.0000\n O O12 1.0 0.974047 0.3802630000000001 0.169414 1.0000\n O O13 1.0 0.619737 0.593784 0.169414 1.0000\n O O14 1.0 0.593784 0.974047 0.6694140000000003 1.0000\n O O15 1.0 0.025952999999999983 0.619737 0.6694140000000003 1.0000\n O O16 1.0 0.380263 0.406216 0.6694140000000003 1.0000\n Rb Rb1 1.0 0.49767697400000005 0.49282226799999995 0.11993561700000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4349d9e-181e-442c-85f4-7fbe106921c4", "mp_id": "mp-2647063", "action_prompt": "Insert a Cr atom in the line between atoms at indices 1 and 11, and the inserted atom must be 4.07 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ru4Cl12\n_chemical_formula_sum \"Ru4 Cl12\"\n_cell_length_a 6.02991438\n_cell_length_b 10.484943\n_cell_length_c 6.698872009999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89712289999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0 0.332978 0.0 1.0000\n Ru Ru2 1.0 0.0 0.667022 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.832978 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.167022 0.0 1.0000\n Cl Cl1 1.0 0.7568920000000001 0.17552 0.790028 1.0000\n Cl Cl2 1.0 0.243108 0.17552 0.209972 1.0000\n Cl Cl3 1.0 0.243108 0.82448 0.209972 1.0000\n Cl Cl4 1.0 0.7568920000000001 0.82448 0.790028 1.0000\n Cl Cl5 1.0 0.256892 0.67552 0.790028 1.0000\n Cl Cl6 1.0 0.743108 0.67552 0.209972 1.0000\n Cl Cl7 1.0 0.743108 0.32448 0.209972 1.0000\n Cl Cl8 1.0 0.256892 0.32448 0.790028 1.0000\n Cl Cl9 1.0 0.715825 0.0 0.20842699999999997 1.0000\n Cl Cl10 1.0 0.284175 0.0 0.791573 1.0000\n Cl Cl11 1.0 0.215825 0.49999999999999994 0.20842699999999997 1.0000\n Cl Cl12 1.0 0.784175 0.49999999999999994 0.791573 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ru4Cl12Cr\n_chemical_formula_sum \"Ru4 Cl12 Cr1\"\n_cell_length_a 6.02991438\n_cell_length_b 10.484943\n_cell_length_c 6.698872009999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89712289999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0 0.332978 0.0 1.0000\n Ru Ru2 1.0 0.0 0.667022 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.832978 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.167022 0.0 1.0000\n Cl Cl1 1.0 0.7568920000000001 0.17552 0.790028 1.0000\n Cl Cl2 1.0 0.243108 0.17552 0.209972 1.0000\n Cl Cl3 1.0 0.243108 0.82448 0.209972 1.0000\n Cl Cl4 1.0 0.7568920000000001 0.82448 0.790028 1.0000\n Cl Cl5 1.0 0.256892 0.67552 0.790028 1.0000\n Cl Cl6 1.0 0.743108 0.67552 0.209972 1.0000\n Cl Cl7 1.0 0.743108 0.32448 0.209972 1.0000\n Cl Cl8 1.0 0.256892 0.32448 0.790028 1.0000\n Cl Cl9 1.0 0.715825 0.0 0.20842699999999997 1.0000\n Cl Cl10 1.0 0.284175 0.0 0.791573 1.0000\n Cl Cl11 1.0 0.215825 0.49999999999999994 0.20842699999999997 1.0000\n Cl Cl12 1.0 0.784175 0.49999999999999994 0.791573 1.0000\n Cr Cr1 1.0 0.16826426 0.44265699000000003 0.51746834 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "84093e4c-4fa7-4c7c-bca7-6347be5ce40d", "mp_id": "mp-697575", "action_prompt": "Insert a Db atom in the line between atoms at indices 22 and 26, and the inserted atom must be 0.99 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Zn4H16\n_chemical_formula_sum \"Rb8 Zn4 H16\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Zn4H16Db\n_chemical_formula_sum \"Rb8 Zn4 H16 Db1\"\n_cell_length_a 6.00913377\n_cell_length_b 8.13409839\n_cell_length_c 10.5742028\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.25 0.65967305 0.09415086 1.0000\n Rb Rb2 1.0 0.25 0.15967305 0.40584914000000005 1.0000\n Rb Rb3 1.0 0.75 0.34032695 0.90584914 1.0000\n Rb Rb4 1.0 0.75 0.84032695 0.59415086 1.0000\n Rb Rb5 1.0 0.25 0.9844446399999999 0.81412924 1.0000\n Rb Rb6 1.0 0.25 0.48444464 0.68587076 1.0000\n Rb Rb7 1.0 0.75 0.01555536 0.18587076 1.0000\n Rb Rb8 1.0 0.75 0.51555536 0.31412924 1.0000\n Zn Zn1 1.0 0.25 0.74038882 0.41726185 1.0000\n Zn Zn2 1.0 0.25 0.24038882 0.08273815 1.0000\n Zn Zn3 1.0 0.75 0.25961118 0.58273815 1.0000\n Zn Zn4 1.0 0.75 0.75961118 0.91726185 1.0000\n H H1 1.0 0.02646076 0.81398847 0.34722232 1.0000\n H H2 1.0 0.47353924 0.31398847 0.15277768 1.0000\n H H3 1.0 0.52646076 0.18601153 0.65277768 1.0000\n H H4 1.0 0.9735392399999998 0.68601153 0.8472223199999999 1.0000\n H H5 1.0 0.9735392399999998 0.18601153 0.65277768 1.0000\n H H6 1.0 0.52646076 0.68601153 0.8472223199999999 1.0000\n H H7 1.0 0.47353924 0.81398847 0.34722232 1.0000\n H H8 1.0 0.02646076 0.31398847 0.15277768 1.0000\n H H9 1.0 0.25 0.53871459 0.4081952999999999 1.0000\n H H10 1.0 0.25 0.03871459 0.0918047 1.0000\n H H11 1.0 0.75 0.46128541 0.5918047 1.0000\n H H12 1.0 0.75 0.96128541 0.9081953000000001 1.0000\n H H13 1.0 0.25 0.30589888 0.9347980200000001 1.0000\n H H14 1.0 0.25 0.80589888 0.56520198 1.0000\n H H15 1.0 0.75 0.69410112 0.06520198 1.0000\n H H16 1.0 0.75 0.19410112 0.43479802 1.0000\n Db Db1 1.0 0.75 0.50063126499 0.50280884032 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "786722b1-6b53-4663-9ff5-51ef98a37445", "mp_id": "mp-1221254", "action_prompt": "Insert a Sc atom in the line between atoms at indices 19 and 20, and the inserted atom must be 1.34 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3LiFe4Si8O24\n_chemical_formula_sum \"Na3 Li1 Fe4 Si8 O24\"\n_cell_length_a 8.865361\n_cell_length_b 5.363603\n_cell_length_c 9.595583719999999\n_cell_angle_alpha 76.10847183\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.29669799999999996 0.0 0.0 1.0000\n Na Na2 1.0 0.203274 0.0 0.4999999999999999 1.0000\n Na Na3 1.0 0.703607 0.4999999999999999 0.0 1.0000\n Li Li1 1.0 0.7818509999999999 0.5000000000000001 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.400065 0.5000000000000001 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.900171 0.0 0.0 1.0000\n Fe Fe3 1.0 0.602804 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.099879 0.4999999999999999 0.0 1.0000\n Si Si1 1.0 0.08799 0.698973 0.292408 1.0000\n Si Si2 1.0 0.5907989999999996 0.19941199999999998 0.79008 1.0000\n Si Si3 1.0 0.08799 0.30102699999999993 0.707592 1.0000\n Si Si4 1.0 0.5907989999999996 0.800588 0.20992 1.0000\n Si Si5 1.0 0.910251 0.798499 0.706781 1.0000\n Si Si6 1.0 0.4108369999999999 0.30205699999999996 0.209577 1.0000\n Si Si7 1.0 0.910251 0.201501 0.293219 1.0000\n Si Si8 1.0 0.4108369999999999 0.697943 0.790423 1.0000\n O O1 1.0 0.994233 0.920647 0.352489 1.0000\n O O2 1.0 0.494778 0.41717700000000013 0.851622 1.0000\n O O3 1.0 0.994233 0.07935300000000002 0.647511 1.0000\n O O4 1.0 0.494778 0.582823 0.148378 1.0000\n O O5 1.0 0.002502 0.5785439999999997 0.644535 1.0000\n O O6 1.0 0.505904 0.08097400000000002 0.149906 1.0000\n O O7 1.0 0.002502 0.421456 0.355465 1.0000\n O O8 1.0 0.505904 0.919026 0.8500940000000001 1.0000\n O O9 1.0 0.2554889999999999 0.69196 0.359954 1.0000\n O O10 1.0 0.756179 0.1915239999999999 0.8609260000000001 1.0000\n O O11 1.0 0.2554889999999999 0.3080399999999999 0.640046 1.0000\n O O12 1.0 0.756179 0.808476 0.139074 1.0000\n O O13 1.0 0.745325 0.7962280000000002 0.635467 1.0000\n O O14 1.0 0.24455499999999997 0.307756 0.140124 1.0000\n O O15 1.0 0.745325 0.20377199999999995 0.36453300000000005 1.0000\n O O16 1.0 0.24455499999999997 0.692244 0.8598760000000001 1.0000\n O O17 1.0 0.078226 0.7737850000000002 0.115408 1.0000\n O O18 1.0 0.58604 0.2796759999999999 0.61321 1.0000\n O O19 1.0 0.078226 0.22621500000000003 0.884592 1.0000\n O O20 1.0 0.58604 0.720324 0.38679 1.0000\n O O21 1.0 0.9209539999999999 0.724719 0.8837220000000001 1.0000\n O O22 1.0 0.42176299999999983 0.224808 0.385978 1.0000\n O O23 1.0 0.9209539999999999 0.275281 0.11627800000000002 1.0000\n O O24 1.0 0.42176299999999983 0.7751920000000001 0.614022 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3LiFe4Si8O24Sc\n_chemical_formula_sum \"Na3 Li1 Fe4 Si8 O24 Sc1\"\n_cell_length_a 8.865361\n_cell_length_b 5.363603\n_cell_length_c 9.595583719999999\n_cell_angle_alpha 76.10847183\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.29669799999999996 0.0 0.0 1.0000\n Na Na2 1.0 0.203274 0.0 0.4999999999999999 1.0000\n Na Na3 1.0 0.703607 0.4999999999999999 0.0 1.0000\n Li Li1 1.0 0.7818509999999999 0.5000000000000001 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.400065 0.5000000000000001 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.900171 0.0 0.0 1.0000\n Fe Fe3 1.0 0.602804 0.0 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.099879 0.4999999999999999 0.0 1.0000\n Si Si1 1.0 0.08799 0.698973 0.292408 1.0000\n Si Si2 1.0 0.5907989999999996 0.19941199999999998 0.79008 1.0000\n Si Si3 1.0 0.08799 0.30102699999999993 0.707592 1.0000\n Si Si4 1.0 0.5907989999999996 0.800588 0.20992 1.0000\n Si Si5 1.0 0.910251 0.798499 0.706781 1.0000\n Si Si6 1.0 0.4108369999999999 0.30205699999999996 0.209577 1.0000\n Si Si7 1.0 0.910251 0.201501 0.293219 1.0000\n Si Si8 1.0 0.4108369999999999 0.697943 0.790423 1.0000\n O O1 1.0 0.994233 0.920647 0.352489 1.0000\n O O2 1.0 0.494778 0.41717700000000013 0.851622 1.0000\n O O3 1.0 0.994233 0.07935300000000002 0.647511 1.0000\n O O4 1.0 0.494778 0.582823 0.148378 1.0000\n O O5 1.0 0.002502 0.5785439999999997 0.644535 1.0000\n O O6 1.0 0.505904 0.08097400000000002 0.149906 1.0000\n O O7 1.0 0.002502 0.421456 0.355465 1.0000\n O O8 1.0 0.505904 0.919026 0.8500940000000001 1.0000\n O O9 1.0 0.2554889999999999 0.69196 0.359954 1.0000\n O O10 1.0 0.756179 0.1915239999999999 0.8609260000000001 1.0000\n O O11 1.0 0.2554889999999999 0.3080399999999999 0.640046 1.0000\n O O12 1.0 0.756179 0.808476 0.139074 1.0000\n O O13 1.0 0.745325 0.7962280000000002 0.635467 1.0000\n O O14 1.0 0.24455499999999997 0.307756 0.140124 1.0000\n O O15 1.0 0.745325 0.20377199999999995 0.36453300000000005 1.0000\n O O16 1.0 0.24455499999999997 0.692244 0.8598760000000001 1.0000\n O O17 1.0 0.078226 0.7737850000000002 0.115408 1.0000\n O O18 1.0 0.58604 0.2796759999999999 0.61321 1.0000\n O O19 1.0 0.078226 0.22621500000000003 0.884592 1.0000\n O O20 1.0 0.58604 0.720324 0.38679 1.0000\n O O21 1.0 0.9209539999999999 0.724719 0.8837220000000001 1.0000\n O O22 1.0 0.42176299999999983 0.224808 0.385978 1.0000\n O O23 1.0 0.9209539999999999 0.275281 0.11627800000000002 1.0000\n O O24 1.0 0.42176299999999983 0.7751920000000001 0.614022 1.0000\n Sc Sc1 1.0 0.392384592 0.5819329679999998 0.25157865599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5d29aaf-f620-453e-936b-05b1e79e6b43", "mp_id": "mp-1518063", "action_prompt": "Insert a Tl atom in the line between atoms at indices 6 and 1, and the inserted atom must be 6.45 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrCeEuNiO6\n_chemical_formula_sum \"Sr1 Ce1 Eu1 Ni1 O6\"\n_cell_length_a 5.75872947\n_cell_length_b 5.75872947\n_cell_length_c 5.75872947\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.73407681 0.26592319 0.26592319 1.0000\n O O2 1.0 0.26592319 0.73407681 0.73407681 1.0000\n O O3 1.0 0.73407681 0.26592319000000003 0.73407681 1.0000\n O O4 1.0 0.26592319000000003 0.7340768099999999 0.26592319 1.0000\n O O5 1.0 0.7340768100000002 0.7340768099999999 0.26592319 1.0000\n O O6 1.0 0.26592318999999986 0.26592319000000003 0.73407681 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrCeEuNiO6Tl\n_chemical_formula_sum \"Sr1 Ce1 Eu1 Ni1 O6 Tl1\"\n_cell_length_a 5.75872947\n_cell_length_b 5.75872947\n_cell_length_c 5.75872947\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.7499999999999999 0.75 0.75 1.0000\n Ni Ni1 1.0 0.5000000000000002 0.4999999999999998 0.4999999999999999 1.0000\n O O1 1.0 0.73407681 0.26592319 0.26592319 1.0000\n O O2 1.0 0.26592319 0.73407681 0.73407681 1.0000\n O O3 1.0 0.73407681 0.26592319000000003 0.73407681 1.0000\n O O4 1.0 0.26592319000000003 0.7340768099999999 0.26592319 1.0000\n O O5 1.0 0.7340768100000002 0.7340768099999999 0.26592319 1.0000\n O O6 1.0 0.26592318999999986 0.26592319000000003 0.73407681 1.0000\n Tl Tl1 1.0 0.16369912862999997 0.059300871369999966 0.16369912863 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4b6508a-4ba6-4136-a36b-c0209ea6c76b", "mp_id": "mp-18672", "action_prompt": "Insert a Zr atom in the line between atoms at indices 9 and 7, and the inserted atom must be 2.19 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Dy4Cu6Se10\n_chemical_formula_sum \"Cs2 Dy4 Cu6 Se10\"\n_cell_length_a 7.63432858\n_cell_length_b 7.63432858\n_cell_length_c 17.431245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.53848154999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9392300000000003 0.06076999999999998 0.25 1.0000\n Cs Cs2 1.0 0.06076999999999972 0.9392299999999997 0.75 1.0000\n Dy Dy1 1.0 0.19211400000000003 0.807886 0.408856 1.0000\n Dy Dy2 1.0 0.19211400000000003 0.807886 0.091144 1.0000\n Dy Dy3 1.0 0.807886 0.19211399999999992 0.591144 1.0000\n Dy Dy4 1.0 0.807886 0.19211399999999992 0.9088560000000003 1.0000\n Cu Cu1 1.0 0.5843379999999999 0.4156619999999998 0.530203 1.0000\n Cu Cu2 1.0 0.41566200000000014 0.584338 0.469797 1.0000\n Cu Cu3 1.0 0.3417050000000003 0.658295 0.75 1.0000\n Cu Cu4 1.0 0.658295 0.341705 0.25 1.0000\n Cu Cu5 1.0 0.5843379999999999 0.4156619999999998 0.969797 1.0000\n Cu Cu6 1.0 0.41566200000000014 0.584338 0.030203000000000004 1.0000\n Se Se1 1.0 0.439319 0.560681 0.8879550000000002 1.0000\n Se Se2 1.0 0.8323100000000003 0.16769 0.070104 1.0000\n Se Se3 1.0 0.439319 0.560681 0.612045 1.0000\n Se Se4 1.0 0.16768999999999998 0.83231 0.570104 1.0000\n Se Se5 1.0 0.8323100000000003 0.16769 0.429896 1.0000\n Se Se6 1.0 0.16768999999999998 0.83231 0.929896 1.0000\n Se Se7 1.0 0.762115 0.237885 0.75 1.0000\n Se Se8 1.0 0.2378850000000002 0.762115 0.25 1.0000\n Se Se9 1.0 0.5606810000000003 0.43931899999999985 0.38795500000000016 1.0000\n Se Se10 1.0 0.5606810000000003 0.43931899999999985 0.112045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Dy4Cu6Se10Zr\n_chemical_formula_sum \"Cs2 Dy4 Cu6 Se10 Zr1\"\n_cell_length_a 7.63432858\n_cell_length_b 7.63432858\n_cell_length_c 17.431245\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.53848154999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9392300000000003 0.06076999999999998 0.25 1.0000\n Cs Cs2 1.0 0.06076999999999972 0.9392299999999997 0.75 1.0000\n Dy Dy1 1.0 0.19211400000000003 0.807886 0.408856 1.0000\n Dy Dy2 1.0 0.19211400000000003 0.807886 0.091144 1.0000\n Dy Dy3 1.0 0.807886 0.19211399999999992 0.591144 1.0000\n Dy Dy4 1.0 0.807886 0.19211399999999992 0.9088560000000003 1.0000\n Cu Cu1 1.0 0.5843379999999999 0.4156619999999998 0.530203 1.0000\n Cu Cu2 1.0 0.41566200000000014 0.584338 0.469797 1.0000\n Cu Cu3 1.0 0.3417050000000003 0.658295 0.75 1.0000\n Cu Cu4 1.0 0.658295 0.341705 0.25 1.0000\n Cu Cu5 1.0 0.5843379999999999 0.4156619999999998 0.969797 1.0000\n Cu Cu6 1.0 0.41566200000000014 0.584338 0.030203000000000004 1.0000\n Se Se1 1.0 0.439319 0.560681 0.8879550000000002 1.0000\n Se Se2 1.0 0.8323100000000003 0.16769 0.070104 1.0000\n Se Se3 1.0 0.439319 0.560681 0.612045 1.0000\n Se Se4 1.0 0.16768999999999998 0.83231 0.570104 1.0000\n Se Se5 1.0 0.8323100000000003 0.16769 0.429896 1.0000\n Se Se6 1.0 0.16768999999999998 0.83231 0.929896 1.0000\n Se Se7 1.0 0.762115 0.237885 0.75 1.0000\n Se Se8 1.0 0.2378850000000002 0.762115 0.25 1.0000\n Se Se9 1.0 0.5606810000000003 0.43931899999999985 0.38795500000000016 1.0000\n Se Se10 1.0 0.5606810000000003 0.43931899999999985 0.112045 1.0000\n Zr Zr1 1.0 0.5566317730000001 0.443368227 0.34209494300000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36e17b0a-f341-4f50-83d1-2bfbb6300a2e", "mp_id": "mp-1099676", "action_prompt": "Insert a Xe atom in the line between atoms at indices 10 and 28, and the inserted atom must be 0.86 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Sr4CoCu7O24\n_chemical_formula_sum \"Ba4 Sr4 Co1 Cu7 O24\"\n_cell_length_a 7.91666219\n_cell_length_b 7.91666219\n_cell_length_c 7.92090246\n_cell_angle_alpha 89.93417752\n_cell_angle_beta 89.93417752\n_cell_angle_gamma 90.00985648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251044 0.749131 0.751285 1.0000\n Ba Ba2 1.0 0.251136 0.251136 0.751516 1.0000\n Ba Ba3 1.0 0.748871 0.7488709999999996 0.248792 1.0000\n Ba Ba4 1.0 0.749131 0.251044 0.751285 1.0000\n Sr Sr1 1.0 0.252047 0.7475939999999996 0.247883 1.0000\n Sr Sr2 1.0 0.252227 0.252227 0.24806799999999996 1.0000\n Sr Sr3 1.0 0.7475939999999996 0.252047 0.247883 1.0000\n Sr Sr4 1.0 0.7479489999999996 0.747949 0.752015 1.0000\n Co Co1 1.0 4.9000000000000026e-05 4.9000000000000026e-05 0.497024 1.0000\n Cu Cu1 1.0 0.9999179999999996 0.50007 0.000377 1.0000\n Cu Cu2 1.0 0.999915 0.9999149999999997 0.99989 1.0000\n Cu Cu3 1.0 0.9999719999999996 0.50016 0.499351 1.0000\n Cu Cu4 1.0 0.49999099999999985 0.49999099999999985 0.000451 1.0000\n Cu Cu5 1.0 0.50007 0.9999179999999996 0.000377 1.0000\n Cu Cu6 1.0 0.500047 0.500047 0.499795 1.0000\n Cu Cu7 1.0 0.50016 0.9999719999999996 0.499351 1.0000\n O O1 1.0 0.249991 0.500072 0.012195 1.0000\n O O2 1.0 0.24901199999999993 0.999786 0.012366 1.0000\n O O3 1.0 0.249135 0.500157 0.487731 1.0000\n O O4 1.0 0.243686 0.999896 0.490991 1.0000\n O O5 1.0 0.7500189999999997 0.499758 0.001626 1.0000\n O O6 1.0 0.750939 0.000266 0.001432 1.0000\n O O7 1.0 0.750895 0.499782 0.49844 1.0000\n O O8 1.0 0.756404 0.000124 0.498465 1.0000\n O O9 1.0 0.005156 0.494646 0.250834 1.0000\n O O10 1.0 0.003562999999999999 0.003563 0.255633 1.0000\n O O11 1.0 0.9943619999999996 0.5057669999999996 0.749057 1.0000\n O O12 1.0 0.9959739999999997 0.995974 0.742763 1.0000\n O O13 1.0 0.4948469999999998 0.494847 0.249955 1.0000\n O O14 1.0 0.494646 0.005156 0.250834 1.0000\n O O15 1.0 0.505642 0.505642 0.750032 1.0000\n O O16 1.0 0.5057669999999996 0.9943619999999996 0.749057 1.0000\n O O17 1.0 0.000266 0.750939 0.001432 1.0000\n O O18 1.0 0.9997859999999996 0.249012 0.012366 1.0000\n O O19 1.0 0.00012399999999999987 0.7564039999999996 0.498465 1.0000\n O O20 1.0 0.999896 0.243686 0.490991 1.0000\n O O21 1.0 0.4997579999999999 0.7500189999999997 0.001626 1.0000\n O O22 1.0 0.500072 0.249991 0.012195 1.0000\n O O23 1.0 0.499782 0.750895 0.49844 1.0000\n O O24 1.0 0.500157 0.2491349999999999 0.487731 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Sr4CoCu7O24Xe\n_chemical_formula_sum \"Ba4 Sr4 Co1 Cu7 O24 Xe1\"\n_cell_length_a 7.91666219\n_cell_length_b 7.91666219\n_cell_length_c 7.92090246\n_cell_angle_alpha 89.93417752\n_cell_angle_beta 89.93417752\n_cell_angle_gamma 90.00985648\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.251044 0.749131 0.751285 1.0000\n Ba Ba2 1.0 0.251136 0.251136 0.751516 1.0000\n Ba Ba3 1.0 0.748871 0.7488709999999996 0.248792 1.0000\n Ba Ba4 1.0 0.749131 0.251044 0.751285 1.0000\n Sr Sr1 1.0 0.252047 0.7475939999999996 0.247883 1.0000\n Sr Sr2 1.0 0.252227 0.252227 0.24806799999999996 1.0000\n Sr Sr3 1.0 0.7475939999999996 0.252047 0.247883 1.0000\n Sr Sr4 1.0 0.7479489999999996 0.747949 0.752015 1.0000\n Co Co1 1.0 4.9000000000000026e-05 4.9000000000000026e-05 0.497024 1.0000\n Cu Cu1 1.0 0.9999179999999996 0.50007 0.000377 1.0000\n Cu Cu2 1.0 0.999915 0.9999149999999997 0.99989 1.0000\n Cu Cu3 1.0 0.9999719999999996 0.50016 0.499351 1.0000\n Cu Cu4 1.0 0.49999099999999985 0.49999099999999985 0.000451 1.0000\n Cu Cu5 1.0 0.50007 0.9999179999999996 0.000377 1.0000\n Cu Cu6 1.0 0.500047 0.500047 0.499795 1.0000\n Cu Cu7 1.0 0.50016 0.9999719999999996 0.499351 1.0000\n O O1 1.0 0.249991 0.500072 0.012195 1.0000\n O O2 1.0 0.24901199999999993 0.999786 0.012366 1.0000\n O O3 1.0 0.249135 0.500157 0.487731 1.0000\n O O4 1.0 0.243686 0.999896 0.490991 1.0000\n O O5 1.0 0.7500189999999997 0.499758 0.001626 1.0000\n O O6 1.0 0.750939 0.000266 0.001432 1.0000\n O O7 1.0 0.750895 0.499782 0.49844 1.0000\n O O8 1.0 0.756404 0.000124 0.498465 1.0000\n O O9 1.0 0.005156 0.494646 0.250834 1.0000\n O O10 1.0 0.003562999999999999 0.003563 0.255633 1.0000\n O O11 1.0 0.9943619999999996 0.5057669999999996 0.749057 1.0000\n O O12 1.0 0.9959739999999997 0.995974 0.742763 1.0000\n O O13 1.0 0.4948469999999998 0.494847 0.249955 1.0000\n O O14 1.0 0.494646 0.005156 0.250834 1.0000\n O O15 1.0 0.505642 0.505642 0.750032 1.0000\n O O16 1.0 0.5057669999999996 0.9943619999999996 0.749057 1.0000\n O O17 1.0 0.000266 0.750939 0.001432 1.0000\n O O18 1.0 0.9997859999999996 0.249012 0.012366 1.0000\n O O19 1.0 0.00012399999999999987 0.7564039999999996 0.498465 1.0000\n O O20 1.0 0.999896 0.243686 0.490991 1.0000\n O O21 1.0 0.4997579999999999 0.7500189999999997 0.001626 1.0000\n O O22 1.0 0.500072 0.249991 0.012195 1.0000\n O O23 1.0 0.499782 0.750895 0.49844 1.0000\n O O24 1.0 0.500157 0.2491349999999999 0.487731 1.0000\n Xe Xe1 1.0 0.94688286 0.9468828599999998 0.921146825 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05730378-0453-48e9-9f63-6c57ab88f060", "mp_id": "mp-674849", "action_prompt": "Insert a Al atom in the line between atoms at indices 4 and 3, and the inserted atom must be 2.09 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2Bi2F8\n_chemical_formula_sum \"Tl2 Bi2 F8\"\n_cell_length_a 3.70604173\n_cell_length_b 8.34217287\n_cell_length_c 6.30028742\n_cell_angle_alpha 97.25011112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24999999999999992 0.09862865 0.74268308 1.0000\n Tl Tl2 1.0 0.75 0.90137135 0.25731692 1.0000\n Bi Bi1 1.0 0.24999999999999992 0.61043006 0.76237161 1.0000\n Bi Bi2 1.0 0.75 0.38956993999999984 0.23762839 1.0000\n F F1 1.0 0.24999999999999992 0.24653583 0.34263019 1.0000\n F F2 1.0 0.24999999999999992 0.85143677 0.97534285 1.0000\n F F3 1.0 0.24999999999999992 0.3870406 0.97851806 1.0000\n F F4 1.0 0.24999999999999992 0.57488288 0.3780875 1.0000\n F F5 1.0 0.75 0.75346417 0.65736981 1.0000\n F F6 1.0 0.75 0.42511711999999974 0.6219125 1.0000\n F F7 1.0 0.75 0.6129594 0.02148194 1.0000\n F F8 1.0 0.75 0.14856322999999994 0.02465715 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2Bi2F8Al\n_chemical_formula_sum \"Tl2 Bi2 F8 Al1\"\n_cell_length_a 3.70604173\n_cell_length_b 8.34217287\n_cell_length_c 6.30028742\n_cell_angle_alpha 97.25011112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.24999999999999992 0.09862865 0.74268308 1.0000\n Tl Tl2 1.0 0.75 0.90137135 0.25731692 1.0000\n Bi Bi1 1.0 0.24999999999999992 0.61043006 0.76237161 1.0000\n Bi Bi2 1.0 0.75 0.38956993999999984 0.23762839 1.0000\n F F1 1.0 0.24999999999999992 0.24653583 0.34263019 1.0000\n F F2 1.0 0.24999999999999992 0.85143677 0.97534285 1.0000\n F F3 1.0 0.24999999999999992 0.3870406 0.97851806 1.0000\n F F4 1.0 0.24999999999999992 0.57488288 0.3780875 1.0000\n F F5 1.0 0.75 0.75346417 0.65736981 1.0000\n F F6 1.0 0.75 0.42511711999999974 0.6219125 1.0000\n F F7 1.0 0.75 0.6129594 0.02148194 1.0000\n F F8 1.0 0.75 0.14856322999999994 0.02465715 1.0000\n Al Al1 1.0 0.6955000000000001 0.37397922200999995 0.2490735862 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d813fd2-d9e6-457c-abcd-72fecaf8532c", "mp_id": "mp-2231186", "action_prompt": "Insert a Sr atom in the line between atoms at indices 15 and 18, and the inserted atom must be 1.09 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2MgMo2P2Cl2O10\n_chemical_formula_sum \"Rb2 Mg1 Mo2 P2 Cl2 O10\"\n_cell_length_a 6.67572734\n_cell_length_b 6.67572734\n_cell_length_c 7.605368190000001\n_cell_angle_alpha 97.32842016\n_cell_angle_beta 82.67157984\n_cell_angle_gamma 87.97430654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.63629816 0.23665741000000004 0.54660674 1.0000\n Rb Rb2 1.0 0.2633425899999998 0.86370184 0.54660674 1.0000\n Mg Mg1 1.0 0.93916947 0.56083053 0.26154162 1.0000\n Mo Mo1 1.0 0.25892493 0.24107507 0.08040171 1.0000\n Mo Mo2 1.0 0.7746247699999999 0.7253752300000001 0.9065256400000004 1.0000\n P P1 1.0 0.25604713 0.7418027200000002 0.9971329100000003 1.0000\n P P2 1.0 0.75819728 0.24395287000000004 0.9971329100000003 1.0000\n Cl Cl1 1.0 0.7747724199999999 0.72522758 0.5481304900000004 1.0000\n Cl Cl2 1.0 0.15795216 0.34204784 0.4377309400000002 1.0000\n O O1 1.0 0.9278640199999999 0.281168 0.12211577000000004 1.0000\n O O2 1.0 0.218832 0.5721359800000001 0.12211577000000004 1.0000\n O O3 1.0 0.30764705999999997 0.19235294000000014 0.8395207500000004 1.0000\n O O4 1.0 0.5604452399999997 0.26348562 0.13075489000000004 1.0000\n O O5 1.0 0.09441604999999996 0.72992038 0.8671254800000003 1.0000\n O O6 1.0 0.46415766999999997 0.71197761 0.88258571 1.0000\n O O7 1.0 0.77007962 0.40558395 0.8671254800000003 1.0000\n O O8 1.0 0.23651438 0.93955476 0.13075489000000004 1.0000\n O O9 1.0 0.76269265 0.7373073500000003 0.15016882 1.0000\n O O10 1.0 0.78802239 0.03584233000000001 0.88258571 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2MgMo2P2Cl2O10Sr\n_chemical_formula_sum \"Rb2 Mg1 Mo2 P2 Cl2 O10 Sr1\"\n_cell_length_a 6.67572734\n_cell_length_b 6.67572734\n_cell_length_c 7.605368190000001\n_cell_angle_alpha 97.32842016\n_cell_angle_beta 82.67157984\n_cell_angle_gamma 87.97430654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.63629816 0.23665741000000004 0.54660674 1.0000\n Rb Rb2 1.0 0.2633425899999998 0.86370184 0.54660674 1.0000\n Mg Mg1 1.0 0.93916947 0.56083053 0.26154162 1.0000\n Mo Mo1 1.0 0.25892493 0.24107507 0.08040171 1.0000\n Mo Mo2 1.0 0.7746247699999999 0.7253752300000001 0.9065256400000004 1.0000\n P P1 1.0 0.25604713 0.7418027200000002 0.9971329100000003 1.0000\n P P2 1.0 0.75819728 0.24395287000000004 0.9971329100000003 1.0000\n Cl Cl1 1.0 0.7747724199999999 0.72522758 0.5481304900000004 1.0000\n Cl Cl2 1.0 0.15795216 0.34204784 0.4377309400000002 1.0000\n O O1 1.0 0.9278640199999999 0.281168 0.12211577000000004 1.0000\n O O2 1.0 0.218832 0.5721359800000001 0.12211577000000004 1.0000\n O O3 1.0 0.30764705999999997 0.19235294000000014 0.8395207500000004 1.0000\n O O4 1.0 0.5604452399999997 0.26348562 0.13075489000000004 1.0000\n O O5 1.0 0.09441604999999996 0.72992038 0.8671254800000003 1.0000\n O O6 1.0 0.46415766999999997 0.71197761 0.88258571 1.0000\n O O7 1.0 0.77007962 0.40558395 0.8671254800000003 1.0000\n O O8 1.0 0.23651438 0.93955476 0.13075489000000004 1.0000\n O O9 1.0 0.76269265 0.7373073500000003 0.15016882 1.0000\n O O10 1.0 0.78802239 0.03584233000000001 0.88258571 1.0000\n Sr Sr1 1.0 0.7779206104899999 0.24400686206000002 0.8738816005100002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78e09fc2-ef4f-48e7-8449-ec863dc809bf", "mp_id": "mp-1188654", "action_prompt": "Insert a Kr atom in the line between atoms at indices 9 and 0, and the inserted atom must be 5.09 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural W4N4Cl12\n_chemical_formula_sum \"W4 N4 Cl12\"\n_cell_length_a 8.12441992\n_cell_length_b 8.26346325\n_cell_length_c 9.19329053\n_cell_angle_alpha 97.92750325\n_cell_angle_beta 107.37182531999999\n_cell_angle_gamma 110.76745427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.008843009999999974 0.05609516999999999 0.2286998899999999 1.0000\n W W2 1.0 0.99115699 0.94390483 0.77130011 1.0000\n W W3 1.0 0.8799362100000001 0.6512328400000003 0.3807121499999999 1.0000\n W W4 1.0 0.12006378999999986 0.3487671599999999 0.6192878499999996 1.0000\n N N1 1.0 0.050730120000000004 0.21746626 0.39203334 1.0000\n N N2 1.0 0.94926988 0.7825337399999999 0.6079666599999997 1.0000\n N N3 1.0 0.94559062 0.83657142 0.30984985 1.0000\n N N4 1.0 0.05440938000000001 0.16342858000000002 0.69015015 1.0000\n Cl Cl1 1.0 0.3070008 0.06306193 0.29512244 1.0000\n Cl Cl2 1.0 0.6929992 0.9369380700000003 0.70487756 1.0000\n Cl Cl3 1.0 0.9382266999999999 0.7743394699999999 0.9511964399999999 1.0000\n Cl Cl4 1.0 0.06177330000000003 0.22566053000000008 0.04880356 1.0000\n Cl Cl5 1.0 0.68627383 0.95261984 0.10686035 1.0000\n Cl Cl6 1.0 0.31372617 0.047380160000000004 0.89313965 1.0000\n Cl Cl7 1.0 0.1844776499999999 0.64465831 0.4739111999999999 1.0000\n Cl Cl8 1.0 0.8155223500000001 0.35534169 0.5260888 1.0000\n Cl Cl9 1.0 0.78400196 0.42410433000000014 0.15975406999999991 1.0000\n Cl Cl10 1.0 0.21599803999999997 0.5758956700000002 0.8402459299999997 1.0000\n Cl Cl11 1.0 0.57478996 0.60315596 0.34544231999999986 1.0000\n Cl Cl12 1.0 0.42521004000000007 0.3968440400000002 0.65455768 1.0000\n", "output": "data_image0\n_chemical_formula_structural W4N4Cl12Kr\n_chemical_formula_sum \"W4 N4 Cl12 Kr1\"\n_cell_length_a 8.12441992\n_cell_length_b 8.26346325\n_cell_length_c 9.19329053\n_cell_angle_alpha 97.92750325\n_cell_angle_beta 107.37182531999999\n_cell_angle_gamma 110.76745427000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.008843009999999974 0.05609516999999999 0.2286998899999999 1.0000\n W W2 1.0 0.99115699 0.94390483 0.77130011 1.0000\n W W3 1.0 0.8799362100000001 0.6512328400000003 0.3807121499999999 1.0000\n W W4 1.0 0.12006378999999986 0.3487671599999999 0.6192878499999996 1.0000\n N N1 1.0 0.050730120000000004 0.21746626 0.39203334 1.0000\n N N2 1.0 0.94926988 0.7825337399999999 0.6079666599999997 1.0000\n N N3 1.0 0.94559062 0.83657142 0.30984985 1.0000\n N N4 1.0 0.05440938000000001 0.16342858000000002 0.69015015 1.0000\n Cl Cl1 1.0 0.3070008 0.06306193 0.29512244 1.0000\n Cl Cl2 1.0 0.6929992 0.9369380700000003 0.70487756 1.0000\n Cl Cl3 1.0 0.9382266999999999 0.7743394699999999 0.9511964399999999 1.0000\n Cl Cl4 1.0 0.06177330000000003 0.22566053000000008 0.04880356 1.0000\n Cl Cl5 1.0 0.68627383 0.95261984 0.10686035 1.0000\n Cl Cl6 1.0 0.31372617 0.047380160000000004 0.89313965 1.0000\n Cl Cl7 1.0 0.1844776499999999 0.64465831 0.4739111999999999 1.0000\n Cl Cl8 1.0 0.8155223500000001 0.35534169 0.5260888 1.0000\n Cl Cl9 1.0 0.78400196 0.42410433000000014 0.15975406999999991 1.0000\n Cl Cl10 1.0 0.21599803999999997 0.5758956700000002 0.8402459299999997 1.0000\n Cl Cl11 1.0 0.57478996 0.60315596 0.34544231999999986 1.0000\n Cl Cl12 1.0 0.42521004000000007 0.3968440400000002 0.65455768 1.0000\n Kr Kr1 1.0 0.20519583652999998 0.30889708230000007 0.3653628812899999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ac97aa1a-ea86-4c2f-82e6-5a689320a4cd", "mp_id": "mp-1220278", "action_prompt": "Insert a Sc atom in the line between atoms at indices 21 and 18, and the inserted atom must be 3.29 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Fe4Co12B3C\n_chemical_formula_sum \"Nd4 Fe4 Co12 B3 C1\"\n_cell_length_a 5.11753671\n_cell_length_b 5.11753671\n_cell_length_c 13.469371\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000916999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.666667 0.333333 0.24927000000000005 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.75073 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.0 1.0000\n Nd Nd4 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.0 0.0 0.7499240000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.250076 1.0000\n Fe Fe3 1.0 0.333333 0.666667 0.24809900000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.7519010000000004 1.0000\n Co Co1 1.0 0.671734 0.835867 0.101046 1.0000\n Co Co2 1.0 0.666391 0.833195 0.605578 1.0000\n Co Co3 1.0 0.1641330000000001 0.835867 0.101046 1.0000\n Co Co4 1.0 0.16680499999999998 0.833195 0.605578 1.0000\n Co Co5 1.0 0.164133 0.328266 0.101046 1.0000\n Co Co6 1.0 0.166805 0.333609 0.605578 1.0000\n Co Co7 1.0 0.671734 0.835867 0.8989540000000003 1.0000\n Co Co8 1.0 0.666391 0.833195 0.39442200000000005 1.0000\n Co Co9 1.0 0.1641330000000001 0.835867 0.8989540000000003 1.0000\n Co Co10 1.0 0.16680499999999998 0.833195 0.39442200000000005 1.0000\n Co Co11 1.0 0.164133 0.328266 0.8989540000000003 1.0000\n Co Co12 1.0 0.166805 0.333609 0.39442200000000005 1.0000\n B B1 1.0 0.0 0.0 0.5 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n B B3 1.0 0.333333 0.666667 0.5 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Fe4Co12B3CSc\n_chemical_formula_sum \"Nd4 Fe4 Co12 B3 C1 Sc1\"\n_cell_length_a 5.11753671\n_cell_length_b 5.11753671\n_cell_length_c 13.469371\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000916999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.666667 0.333333 0.24927000000000005 1.0000\n Nd Nd2 1.0 0.666667 0.333333 0.75073 1.0000\n Nd Nd3 1.0 0.666667 0.333333 0.0 1.0000\n Nd Nd4 1.0 0.666667 0.333333 0.5 1.0000\n Fe Fe1 1.0 0.0 0.0 0.7499240000000001 1.0000\n Fe Fe2 1.0 0.0 0.0 0.250076 1.0000\n Fe Fe3 1.0 0.333333 0.666667 0.24809900000000007 1.0000\n Fe Fe4 1.0 0.333333 0.666667 0.7519010000000004 1.0000\n Co Co1 1.0 0.671734 0.835867 0.101046 1.0000\n Co Co2 1.0 0.666391 0.833195 0.605578 1.0000\n Co Co3 1.0 0.1641330000000001 0.835867 0.101046 1.0000\n Co Co4 1.0 0.16680499999999998 0.833195 0.605578 1.0000\n Co Co5 1.0 0.164133 0.328266 0.101046 1.0000\n Co Co6 1.0 0.166805 0.333609 0.605578 1.0000\n Co Co7 1.0 0.671734 0.835867 0.8989540000000003 1.0000\n Co Co8 1.0 0.666391 0.833195 0.39442200000000005 1.0000\n Co Co9 1.0 0.1641330000000001 0.835867 0.8989540000000003 1.0000\n Co Co10 1.0 0.16680499999999998 0.833195 0.39442200000000005 1.0000\n Co Co11 1.0 0.164133 0.328266 0.8989540000000003 1.0000\n Co Co12 1.0 0.166805 0.333609 0.39442200000000005 1.0000\n B B1 1.0 0.0 0.0 0.5 1.0000\n B B2 1.0 0.333333 0.666667 0.0 1.0000\n B B3 1.0 0.333333 0.666667 0.5 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc1 1.0 0.287649 0.57529873 0.2427175800000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b93682b8-13c3-4ea2-817b-c4f3ca0eb4c8", "mp_id": "mp-1196561", "action_prompt": "Insert a Os atom in the line between atoms at indices 52 and 4, and the inserted atom must be 4.84 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti42Re50\n_chemical_formula_sum \"Ti42 Re50\"\n_cell_length_a 8.453088\n_cell_length_b 14.76805591\n_cell_length_c 14.76805543\n_cell_angle_alpha 116.44860863999999\n_cell_angle_beta 100.99928139\n_cell_angle_gamma 100.99928102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.9458929999999997 0.391786 0.695893 1.0000\n Ti Ti2 1.0 0.554107 0.304107 0.608214 1.0000\n Ti Ti3 1.0 0.24999999999999994 0.304107 0.695893 1.0000\n Ti Ti4 1.0 0.44589299999999993 0.695893 0.391786 1.0000\n Ti Ti5 1.0 0.7499999999999997 0.695893 0.304107 1.0000\n Ti Ti6 1.0 0.054107 0.608214 0.304107 1.0000\n Ti Ti7 1.0 0.2212989999999999 0.771433 0.53666 1.0000\n Ti Ti8 1.0 0.4498659999999999 0.765227 0.228567 1.0000\n Ti Ti9 1.0 0.6846389999999997 0.46334000000000003 0.234773 1.0000\n Ti Ti10 1.0 0.721299 0.5366599999999999 0.7714329999999998 1.0000\n Ti Ti11 1.0 0.184639 0.234773 0.46334 1.0000\n Ti Ti12 1.0 0.9498659999999999 0.22856700000000013 0.765227 1.0000\n Ti Ti13 1.0 0.778701 0.228567 0.46334 1.0000\n Ti Ti14 1.0 0.5501339999999998 0.23477299999999993 0.7714329999999998 1.0000\n Ti Ti15 1.0 0.31536100000000006 0.53666 0.765227 1.0000\n Ti Ti16 1.0 0.278701 0.46334000000000003 0.228567 1.0000\n Ti Ti17 1.0 0.815361 0.765227 0.53666 1.0000\n Ti Ti18 1.0 0.050134 0.771433 0.234773 1.0000\n Ti Ti19 1.0 0.42936199999999985 0.11651799999999991 0.8839769999999999 1.0000\n Ti Ti20 1.0 0.312844 0.767459 0.883482 1.0000\n Ti Ti21 1.0 0.545385 0.11602300000000003 0.232541 1.0000\n Ti Ti22 1.0 0.929362 0.883977 0.116518 1.0000\n Ti Ti23 1.0 0.04538499999999996 0.23254099999999997 0.11602299999999997 1.0000\n Ti Ti24 1.0 0.812844 0.883482 0.7674589999999998 1.0000\n Ti Ti25 1.0 0.5706379999999999 0.883482 0.11602299999999997 1.0000\n Ti Ti26 1.0 0.687156 0.232541 0.116518 1.0000\n Ti Ti27 1.0 0.4546149999999999 0.883977 0.7674589999999998 1.0000\n Ti Ti28 1.0 0.07063799999999999 0.11602299999999996 0.883482 1.0000\n Ti Ti29 1.0 0.9546149999999999 0.767459 0.8839769999999999 1.0000\n Ti Ti30 1.0 0.187156 0.116518 0.232541 1.0000\n Ti Ti31 1.0 0.45580299999999985 0.515253 0.093237 1.0000\n Ti Ti32 1.0 0.9405509999999999 0.577985 0.48474699999999993 1.0000\n Ti Ti33 1.0 0.362566 0.906763 0.422015 1.0000\n Ti Ti34 1.0 0.9558029999999998 0.09323700000000001 0.515253 1.0000\n Ti Ti35 1.0 0.862566 0.42201499999999986 0.9067629999999998 1.0000\n Ti Ti36 1.0 0.4405509999999999 0.48474699999999993 0.577985 1.0000\n Ti Ti37 1.0 0.5441969999999999 0.4847469999999999 0.9067629999999998 1.0000\n Ti Ti38 1.0 0.05944900000000005 0.4220150000000001 0.515253 1.0000\n Ti Ti39 1.0 0.637434 0.09323699999999993 0.577985 1.0000\n Ti Ti40 1.0 0.04419700000000001 0.9067629999999999 0.48474699999999993 1.0000\n Ti Ti41 1.0 0.13743399999999997 0.577985 0.093237 1.0000\n Ti Ti42 1.0 0.559449 0.515253 0.422015 1.0000\n Re Re1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n Re Re3 1.0 0.311334 0.122667 0.061334 1.0000\n Re Re4 1.0 0.18866599999999975 0.9386659999999999 0.8773329999999998 1.0000\n Re Re5 1.0 0.25 0.938666 0.061334 1.0000\n Re Re6 1.0 0.811334 0.061334 0.122667 1.0000\n Re Re7 1.0 0.7499999999999997 0.06133399999999994 0.9386659999999999 1.0000\n Re Re8 1.0 0.6886659999999999 0.8773329999999999 0.9386659999999999 1.0000\n Re Re9 1.0 0.690716 0.881432 0.44071599999999994 1.0000\n Re Re10 1.0 0.809284 0.559284 0.118568 1.0000\n Re Re11 1.0 0.25 0.559284 0.44071599999999994 1.0000\n Re Re12 1.0 0.19071599999999997 0.440716 0.8814319999999999 1.0000\n Re Re13 1.0 0.7499999999999997 0.440716 0.559284 1.0000\n Re Re14 1.0 0.3092839999999999 0.11856800000000003 0.559284 1.0000\n Re Re15 1.0 0.13067200000000004 0.9371450000000003 0.6972819999999997 1.0000\n Re Re16 1.0 0.193527 0.760137 0.062855 1.0000\n Re Re17 1.0 0.43339000000000005 0.3027180000000001 0.239863 1.0000\n Re Re18 1.0 0.6306719999999999 0.6972819999999998 0.9371449999999998 1.0000\n Re Re19 1.0 0.93339 0.239863 0.302718 1.0000\n Re Re20 1.0 0.6935269999999997 0.06285499999999997 0.7601369999999997 1.0000\n Re Re21 1.0 0.8693279999999997 0.06285500000000004 0.302718 1.0000\n Re Re22 1.0 0.806473 0.2398629999999998 0.9371449999999998 1.0000\n Re Re23 1.0 0.5666099999999996 0.697282 0.7601369999999997 1.0000\n Re Re24 1.0 0.3693280000000001 0.3027180000000001 0.062855 1.0000\n Re Re25 1.0 0.06660999999999995 0.760137 0.6972819999999997 1.0000\n Re Re26 1.0 0.3064730000000001 0.9371450000000001 0.239863 1.0000\n Re Re27 1.0 0.315494 0.293895 0.880199 1.0000\n Re Re28 1.0 0.021598999999999913 0.586304 0.7061049999999998 1.0000\n Re Re29 1.0 0.435295 0.11980100000000005 0.41369599999999995 1.0000\n Re Re30 1.0 0.8154939999999998 0.8801990000000003 0.293895 1.0000\n Re Re31 1.0 0.9352949999999997 0.41369600000000006 0.119801 1.0000\n Re Re32 1.0 0.521599 0.7061050000000001 0.5863039999999999 1.0000\n Re Re33 1.0 0.684506 0.7061050000000001 0.119801 1.0000\n Re Re34 1.0 0.978401 0.41369600000000006 0.293895 1.0000\n Re Re35 1.0 0.5647049999999999 0.8801989999999998 0.5863039999999999 1.0000\n Re Re36 1.0 0.1845059999999999 0.11980099999999998 0.7061049999999998 1.0000\n Re Re37 1.0 0.064705 0.586304 0.880199 1.0000\n Re Re38 1.0 0.478401 0.293895 0.41369599999999995 1.0000\n Re Re39 1.0 0.62049 0.35768400000000006 0.002903 1.0000\n Re Re40 1.0 0.262806 0.645219 0.642316 1.0000\n Re Re41 1.0 0.6175870000000001 0.9970970000000001 0.3547809999999999 1.0000\n Re Re42 1.0 0.12049 0.0029029999999999894 0.357684 1.0000\n Re Re43 1.0 0.11758699999999996 0.35478100000000007 0.9970969999999998 1.0000\n Re Re44 1.0 0.762806 0.6423159999999999 0.6452189999999999 1.0000\n Re Re45 1.0 0.3795099999999999 0.6423159999999999 0.9970969999999998 1.0000\n Re Re46 1.0 0.7371939999999999 0.3547810000000001 0.357684 1.0000\n Re Re47 1.0 0.3824129999999999 0.002902999999999928 0.6452189999999999 1.0000\n Re Re48 1.0 0.8795100000000001 0.9970970000000001 0.642316 1.0000\n Re Re49 1.0 0.8824129999999997 0.645219 0.002903 1.0000\n Re Re50 1.0 0.237194 0.35768400000000006 0.3547809999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti42Re50Os\n_chemical_formula_sum \"Ti42 Re50 Os1\"\n_cell_length_a 8.453088\n_cell_length_b 14.76805591\n_cell_length_c 14.76805543\n_cell_angle_alpha 116.44860863999999\n_cell_angle_beta 100.99928139\n_cell_angle_gamma 100.99928102\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.9458929999999997 0.391786 0.695893 1.0000\n Ti Ti2 1.0 0.554107 0.304107 0.608214 1.0000\n Ti Ti3 1.0 0.24999999999999994 0.304107 0.695893 1.0000\n Ti Ti4 1.0 0.44589299999999993 0.695893 0.391786 1.0000\n Ti Ti5 1.0 0.7499999999999997 0.695893 0.304107 1.0000\n Ti Ti6 1.0 0.054107 0.608214 0.304107 1.0000\n Ti Ti7 1.0 0.2212989999999999 0.771433 0.53666 1.0000\n Ti Ti8 1.0 0.4498659999999999 0.765227 0.228567 1.0000\n Ti Ti9 1.0 0.6846389999999997 0.46334000000000003 0.234773 1.0000\n Ti Ti10 1.0 0.721299 0.5366599999999999 0.7714329999999998 1.0000\n Ti Ti11 1.0 0.184639 0.234773 0.46334 1.0000\n Ti Ti12 1.0 0.9498659999999999 0.22856700000000013 0.765227 1.0000\n Ti Ti13 1.0 0.778701 0.228567 0.46334 1.0000\n Ti Ti14 1.0 0.5501339999999998 0.23477299999999993 0.7714329999999998 1.0000\n Ti Ti15 1.0 0.31536100000000006 0.53666 0.765227 1.0000\n Ti Ti16 1.0 0.278701 0.46334000000000003 0.228567 1.0000\n Ti Ti17 1.0 0.815361 0.765227 0.53666 1.0000\n Ti Ti18 1.0 0.050134 0.771433 0.234773 1.0000\n Ti Ti19 1.0 0.42936199999999985 0.11651799999999991 0.8839769999999999 1.0000\n Ti Ti20 1.0 0.312844 0.767459 0.883482 1.0000\n Ti Ti21 1.0 0.545385 0.11602300000000003 0.232541 1.0000\n Ti Ti22 1.0 0.929362 0.883977 0.116518 1.0000\n Ti Ti23 1.0 0.04538499999999996 0.23254099999999997 0.11602299999999997 1.0000\n Ti Ti24 1.0 0.812844 0.883482 0.7674589999999998 1.0000\n Ti Ti25 1.0 0.5706379999999999 0.883482 0.11602299999999997 1.0000\n Ti Ti26 1.0 0.687156 0.232541 0.116518 1.0000\n Ti Ti27 1.0 0.4546149999999999 0.883977 0.7674589999999998 1.0000\n Ti Ti28 1.0 0.07063799999999999 0.11602299999999996 0.883482 1.0000\n Ti Ti29 1.0 0.9546149999999999 0.767459 0.8839769999999999 1.0000\n Ti Ti30 1.0 0.187156 0.116518 0.232541 1.0000\n Ti Ti31 1.0 0.45580299999999985 0.515253 0.093237 1.0000\n Ti Ti32 1.0 0.9405509999999999 0.577985 0.48474699999999993 1.0000\n Ti Ti33 1.0 0.362566 0.906763 0.422015 1.0000\n Ti Ti34 1.0 0.9558029999999998 0.09323700000000001 0.515253 1.0000\n Ti Ti35 1.0 0.862566 0.42201499999999986 0.9067629999999998 1.0000\n Ti Ti36 1.0 0.4405509999999999 0.48474699999999993 0.577985 1.0000\n Ti Ti37 1.0 0.5441969999999999 0.4847469999999999 0.9067629999999998 1.0000\n Ti Ti38 1.0 0.05944900000000005 0.4220150000000001 0.515253 1.0000\n Ti Ti39 1.0 0.637434 0.09323699999999993 0.577985 1.0000\n Ti Ti40 1.0 0.04419700000000001 0.9067629999999999 0.48474699999999993 1.0000\n Ti Ti41 1.0 0.13743399999999997 0.577985 0.093237 1.0000\n Ti Ti42 1.0 0.559449 0.515253 0.422015 1.0000\n Re Re1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Re Re2 1.0 0.0 0.0 0.0 1.0000\n Re Re3 1.0 0.311334 0.122667 0.061334 1.0000\n Re Re4 1.0 0.18866599999999975 0.9386659999999999 0.8773329999999998 1.0000\n Re Re5 1.0 0.25 0.938666 0.061334 1.0000\n Re Re6 1.0 0.811334 0.061334 0.122667 1.0000\n Re Re7 1.0 0.7499999999999997 0.06133399999999994 0.9386659999999999 1.0000\n Re Re8 1.0 0.6886659999999999 0.8773329999999999 0.9386659999999999 1.0000\n Re Re9 1.0 0.690716 0.881432 0.44071599999999994 1.0000\n Re Re10 1.0 0.809284 0.559284 0.118568 1.0000\n Re Re11 1.0 0.25 0.559284 0.44071599999999994 1.0000\n Re Re12 1.0 0.19071599999999997 0.440716 0.8814319999999999 1.0000\n Re Re13 1.0 0.7499999999999997 0.440716 0.559284 1.0000\n Re Re14 1.0 0.3092839999999999 0.11856800000000003 0.559284 1.0000\n Re Re15 1.0 0.13067200000000004 0.9371450000000003 0.6972819999999997 1.0000\n Re Re16 1.0 0.193527 0.760137 0.062855 1.0000\n Re Re17 1.0 0.43339000000000005 0.3027180000000001 0.239863 1.0000\n Re Re18 1.0 0.6306719999999999 0.6972819999999998 0.9371449999999998 1.0000\n Re Re19 1.0 0.93339 0.239863 0.302718 1.0000\n Re Re20 1.0 0.6935269999999997 0.06285499999999997 0.7601369999999997 1.0000\n Re Re21 1.0 0.8693279999999997 0.06285500000000004 0.302718 1.0000\n Re Re22 1.0 0.806473 0.2398629999999998 0.9371449999999998 1.0000\n Re Re23 1.0 0.5666099999999996 0.697282 0.7601369999999997 1.0000\n Re Re24 1.0 0.3693280000000001 0.3027180000000001 0.062855 1.0000\n Re Re25 1.0 0.06660999999999995 0.760137 0.6972819999999997 1.0000\n Re Re26 1.0 0.3064730000000001 0.9371450000000001 0.239863 1.0000\n Re Re27 1.0 0.315494 0.293895 0.880199 1.0000\n Re Re28 1.0 0.021598999999999913 0.586304 0.7061049999999998 1.0000\n Re Re29 1.0 0.435295 0.11980100000000005 0.41369599999999995 1.0000\n Re Re30 1.0 0.8154939999999998 0.8801990000000003 0.293895 1.0000\n Re Re31 1.0 0.9352949999999997 0.41369600000000006 0.119801 1.0000\n Re Re32 1.0 0.521599 0.7061050000000001 0.5863039999999999 1.0000\n Re Re33 1.0 0.684506 0.7061050000000001 0.119801 1.0000\n Re Re34 1.0 0.978401 0.41369600000000006 0.293895 1.0000\n Re Re35 1.0 0.5647049999999999 0.8801989999999998 0.5863039999999999 1.0000\n Re Re36 1.0 0.1845059999999999 0.11980099999999998 0.7061049999999998 1.0000\n Re Re37 1.0 0.064705 0.586304 0.880199 1.0000\n Re Re38 1.0 0.478401 0.293895 0.41369599999999995 1.0000\n Re Re39 1.0 0.62049 0.35768400000000006 0.002903 1.0000\n Re Re40 1.0 0.262806 0.645219 0.642316 1.0000\n Re Re41 1.0 0.6175870000000001 0.9970970000000001 0.3547809999999999 1.0000\n Re Re42 1.0 0.12049 0.0029029999999999894 0.357684 1.0000\n Re Re43 1.0 0.11758699999999996 0.35478100000000007 0.9970969999999998 1.0000\n Re Re44 1.0 0.762806 0.6423159999999999 0.6452189999999999 1.0000\n Re Re45 1.0 0.3795099999999999 0.6423159999999999 0.9970969999999998 1.0000\n Re Re46 1.0 0.7371939999999999 0.3547810000000001 0.357684 1.0000\n Re Re47 1.0 0.3824129999999999 0.002902999999999928 0.6452189999999999 1.0000\n Re Re48 1.0 0.8795100000000001 0.9970970000000001 0.642316 1.0000\n Re Re49 1.0 0.8824129999999997 0.645219 0.002903 1.0000\n Re Re50 1.0 0.237194 0.35768400000000006 0.3547809999999999 1.0000\n Os Os1 1.0 0.6944999999999997 0.6807294009999999 0.31927059900000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0a7ab275-534c-4357-8114-6038aec8c4e9", "mp_id": "mp-1190979", "action_prompt": "Insert a Se atom in the line between atoms at indices 12 and 22, and the inserted atom must be 7.11 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc16Ir8\n_chemical_formula_sum \"Sc16 Ir8\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc16Ir8Se\n_chemical_formula_sum \"Sc16 Ir8 Se1\"\n_cell_length_a 8.69136518\n_cell_length_b 8.69136372\n_cell_length_c 8.69136591\n_cell_angle_alpha 59.99999168000001\n_cell_angle_beta 59.99999723000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.12499999999999997 0.625 0.625 1.0000\n Sc Sc2 1.0 0.6249999999999999 0.12499999999999997 0.625 1.0000\n Sc Sc3 1.0 0.6250000000000001 0.625 0.125 1.0000\n Sc Sc4 1.0 0.6249999999999999 0.625 0.625 1.0000\n Sc Sc5 1.0 0.8115519399999999 0.8115509399999999 0.18844906000000006 1.0000\n Sc Sc6 1.0 0.1884490599999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc7 1.0 0.8115519399999999 0.18844905999999997 0.8115509400000002 1.0000\n Sc Sc8 1.0 0.18844906000000006 0.8115509399999999 0.18844806000000006 1.0000\n Sc Sc9 1.0 0.18844905999999995 0.8115509399999999 0.81155194 1.0000\n Sc Sc10 1.0 0.8115519400000001 0.18844905999999992 0.18844806000000006 1.0000\n Sc Sc11 1.0 0.43844806000000003 0.43844906 0.06155094 1.0000\n Sc Sc12 1.0 0.06155093999999998 0.06155093999999999 0.43844906 1.0000\n Sc Sc13 1.0 0.43844805999999975 0.06155093999999999 0.43844906 1.0000\n Sc Sc14 1.0 0.06155093999999998 0.43844906 0.06155194 1.0000\n Sc Sc15 1.0 0.06155093999999993 0.4384490599999999 0.43844806000000014 1.0000\n Sc Sc16 1.0 0.4384480599999999 0.061550939999999964 0.06155194 1.0000\n Ir Ir1 1.0 0.7723014400000001 0.40923251999999966 0.40923252 1.0000\n Ir Ir2 1.0 0.40923252000000016 0.7723014399999997 0.40923252 1.0000\n Ir Ir3 1.0 0.4092325200000001 0.40923252 0.77230144 1.0000\n Ir Ir4 1.0 0.4092325200000003 0.40923251999999966 0.40923252 1.0000\n Ir Ir5 1.0 0.47769856 0.84076748 0.84076748 1.0000\n Ir Ir6 1.0 0.84076748 0.47769855999999994 0.84076748 1.0000\n Ir Ir7 1.0 0.8407674800000002 0.8407674799999996 0.47769856000000016 1.0000\n Ir Ir8 1.0 0.8407674799999998 0.84076748 0.84076748 1.0000\n Se Se1 1.0 0.74783169398 0.6607684592599997 0.46863192550000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1190409c-3ecd-4f0f-a03d-1e1a00985f95", "mp_id": "mp-2231797", "action_prompt": "Insert a Eu atom in the line between atoms at indices 18 and 13, and the inserted atom must be 2.23 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe2Co4O12\n_chemical_formula_sum \"Mg1 Fe2 Co4 O12\"\n_cell_length_a 5.00219592\n_cell_length_b 5.006155779999999\n_cell_length_c 9.93334793\n_cell_angle_alpha 82.67082552\n_cell_angle_beta 86.75204574000001\n_cell_angle_gamma 60.08519081999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3224680700000001 0.92091435 0.24690385999999998 1.0000\n Fe Fe1 1.0 0.98686068 0.99640204 0.98136292 1.0000\n Fe Fe2 1.0 0.99526623 0.51671423 0.5001754899999998 1.0000\n Co Co1 1.0 0.3240944800000001 0.32414877999999997 0.99931005 1.0000\n Co Co2 1.0 0.32924698999999996 0.84579465 0.51595511 1.0000\n Co Co3 1.0 0.66213671 0.18429432999999998 0.49784768 1.0000\n Co Co4 1.0 0.6578333 0.6581136500000001 0.9988939799999998 1.0000\n O O1 1.0 0.9869662299999999 0.14663289999999998 0.60020005 1.0000\n O O2 1.0 0.009445169999999985 0.2919994 0.10200632 1.0000\n O O3 1.0 0.9864067199999998 0.65843291 0.90158691 1.0000\n O O4 1.0 0.3525822199999999 0.017961870000000033 0.8992828399999999 1.0000\n O O5 1.0 0.010555099999999935 0.88947509 0.39747569 1.0000\n O O6 1.0 0.33899886000000007 0.18121124999999996 0.39820541 1.0000\n O O7 1.0 0.35140076 0.48093349999999996 0.59933877 1.0000\n O O8 1.0 0.33558810999999994 0.63769138 0.10121389 1.0000\n O O9 1.0 0.63686247 0.96313889 0.10422114999999998 1.0000\n O O10 1.0 0.6287695799999996 0.37430472 0.9018492 1.0000\n O O11 1.0 0.6311423899999999 0.56025193 0.39795712999999994 1.0000\n O O12 1.0 0.65337592 0.8453341299999999 0.59926953 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe2Co4O12Eu\n_chemical_formula_sum \"Mg1 Fe2 Co4 O12 Eu1\"\n_cell_length_a 5.00219592\n_cell_length_b 5.006155779999999\n_cell_length_c 9.93334793\n_cell_angle_alpha 82.67082552\n_cell_angle_beta 86.75204574000001\n_cell_angle_gamma 60.08519081999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.3224680700000001 0.92091435 0.24690385999999998 1.0000\n Fe Fe1 1.0 0.98686068 0.99640204 0.98136292 1.0000\n Fe Fe2 1.0 0.99526623 0.51671423 0.5001754899999998 1.0000\n Co Co1 1.0 0.3240944800000001 0.32414877999999997 0.99931005 1.0000\n Co Co2 1.0 0.32924698999999996 0.84579465 0.51595511 1.0000\n Co Co3 1.0 0.66213671 0.18429432999999998 0.49784768 1.0000\n Co Co4 1.0 0.6578333 0.6581136500000001 0.9988939799999998 1.0000\n O O1 1.0 0.9869662299999999 0.14663289999999998 0.60020005 1.0000\n O O2 1.0 0.009445169999999985 0.2919994 0.10200632 1.0000\n O O3 1.0 0.9864067199999998 0.65843291 0.90158691 1.0000\n O O4 1.0 0.3525822199999999 0.017961870000000033 0.8992828399999999 1.0000\n O O5 1.0 0.010555099999999935 0.88947509 0.39747569 1.0000\n O O6 1.0 0.33899886000000007 0.18121124999999996 0.39820541 1.0000\n O O7 1.0 0.35140076 0.48093349999999996 0.59933877 1.0000\n O O8 1.0 0.33558810999999994 0.63769138 0.10121389 1.0000\n O O9 1.0 0.63686247 0.96313889 0.10422114999999998 1.0000\n O O10 1.0 0.6287695799999996 0.37430472 0.9018492 1.0000\n O O11 1.0 0.6311423899999999 0.56025193 0.39795712999999994 1.0000\n O O12 1.0 0.65337592 0.8453341299999999 0.59926953 1.0000\n Eu Eu1 1.0 0.4208550467999999 0.5647456449 0.5993228448 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "884f61a7-9060-4341-a7d4-c821014abb8a", "mp_id": "mp-780492", "action_prompt": "Insert a Og atom in the line between atoms at indices 29 and 9, and the inserted atom must be 3.50 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4VP6H8O22\n_chemical_formula_sum \"Li4 V1 P6 H8 O22\"\n_cell_length_a 7.001583\n_cell_length_b 7.55078302\n_cell_length_c 8.50755926\n_cell_angle_alpha 84.74528847\n_cell_angle_beta 76.60182785999999\n_cell_angle_gamma 85.81388336000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.929756 0.654832 0.414241 1.0000\n Li Li2 1.0 0.669934 0.564169 0.772108 1.0000\n Li Li3 1.0 0.330066 0.435831 0.2278920000000001 1.0000\n Li Li4 1.0 0.07024400000000001 0.345168 0.585759 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7791129999999999 0.981074 0.695775 1.0000\n P P2 1.0 0.559741 0.788669 0.16509500000000008 1.0000\n P P3 1.0 0.3410600000000001 0.707095 0.492343 1.0000\n P P4 1.0 0.6589400000000003 0.292905 0.507657 1.0000\n P P5 1.0 0.4402590000000001 0.21133099999999996 0.834905 1.0000\n P P6 1.0 0.22088700000000008 0.01892599999999999 0.304225 1.0000\n H H1 1.0 0.2595329999999999 0.7597749999999995 0.8101040000000004 1.0000\n H H2 1.0 0.2755440000000001 0.730002 0.991656 1.0000\n H H3 1.0 0.979682 0.606761 0.11201800000000005 1.0000\n H H4 1.0 0.034878000000000006 0.5885189999999998 0.812859 1.0000\n H H5 1.0 0.9651220000000004 0.4114809999999998 0.187141 1.0000\n H H6 1.0 0.02031799999999997 0.393239 0.887982 1.0000\n H H7 1.0 0.724456 0.26999799999999985 0.008344000000000006 1.0000\n H H8 1.0 0.740467 0.24022499999999988 0.1898960000000001 1.0000\n O O1 1.0 0.436747 0.9794529999999998 0.1852550000000001 1.0000\n O O2 1.0 0.24565000000000012 0.908274 0.4722800000000001 1.0000\n O O3 1.0 0.8010300000000001 0.78815 0.665645 1.0000\n O O4 1.0 0.067631 0.934101 0.241148 1.0000\n O O5 1.0 0.770137 0.822103 0.091884 1.0000\n O O6 1.0 0.17907700000000012 0.7680599999999996 0.923635 1.0000\n O O7 1.0 0.545606 0.7185909999999998 0.354474 1.0000\n O O8 1.0 0.39680500000000035 0.6816979999999999 0.652263 1.0000\n O O9 1.0 0.4600530000000002 0.6608949999999997 0.088724 1.0000\n O O10 1.0 0.9807480000000005 0.47517300000000007 0.803301 1.0000\n O O11 1.0 0.20890200000000003 0.5782989999999998 0.44950500000000004 1.0000\n O O12 1.0 0.7910980000000003 0.4217009999999998 0.550495 1.0000\n O O13 1.0 0.019252000000000005 0.524827 0.196699 1.0000\n O O14 1.0 0.5399470000000003 0.3391049999999999 0.911276 1.0000\n O O15 1.0 0.603195 0.318302 0.347737 1.0000\n O O16 1.0 0.454394 0.2814090000000001 0.645526 1.0000\n O O17 1.0 0.8209230000000003 0.23194 0.076365 1.0000\n O O18 1.0 0.229863 0.177897 0.908116 1.0000\n O O19 1.0 0.932369 0.065899 0.758852 1.0000\n O O20 1.0 0.19897000000000004 0.21185 0.334355 1.0000\n O O21 1.0 0.75435 0.091726 0.52772 1.0000\n O O22 1.0 0.5632530000000002 0.020546999999999968 0.8147450000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4VP6H8O22Og\n_chemical_formula_sum \"Li4 V1 P6 H8 O22 Og1\"\n_cell_length_a 7.001583\n_cell_length_b 7.55078302\n_cell_length_c 8.50755926\n_cell_angle_alpha 84.74528847\n_cell_angle_beta 76.60182785999999\n_cell_angle_gamma 85.81388336000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.929756 0.654832 0.414241 1.0000\n Li Li2 1.0 0.669934 0.564169 0.772108 1.0000\n Li Li3 1.0 0.330066 0.435831 0.2278920000000001 1.0000\n Li Li4 1.0 0.07024400000000001 0.345168 0.585759 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7791129999999999 0.981074 0.695775 1.0000\n P P2 1.0 0.559741 0.788669 0.16509500000000008 1.0000\n P P3 1.0 0.3410600000000001 0.707095 0.492343 1.0000\n P P4 1.0 0.6589400000000003 0.292905 0.507657 1.0000\n P P5 1.0 0.4402590000000001 0.21133099999999996 0.834905 1.0000\n P P6 1.0 0.22088700000000008 0.01892599999999999 0.304225 1.0000\n H H1 1.0 0.2595329999999999 0.7597749999999995 0.8101040000000004 1.0000\n H H2 1.0 0.2755440000000001 0.730002 0.991656 1.0000\n H H3 1.0 0.979682 0.606761 0.11201800000000005 1.0000\n H H4 1.0 0.034878000000000006 0.5885189999999998 0.812859 1.0000\n H H5 1.0 0.9651220000000004 0.4114809999999998 0.187141 1.0000\n H H6 1.0 0.02031799999999997 0.393239 0.887982 1.0000\n H H7 1.0 0.724456 0.26999799999999985 0.008344000000000006 1.0000\n H H8 1.0 0.740467 0.24022499999999988 0.1898960000000001 1.0000\n O O1 1.0 0.436747 0.9794529999999998 0.1852550000000001 1.0000\n O O2 1.0 0.24565000000000012 0.908274 0.4722800000000001 1.0000\n O O3 1.0 0.8010300000000001 0.78815 0.665645 1.0000\n O O4 1.0 0.067631 0.934101 0.241148 1.0000\n O O5 1.0 0.770137 0.822103 0.091884 1.0000\n O O6 1.0 0.17907700000000012 0.7680599999999996 0.923635 1.0000\n O O7 1.0 0.545606 0.7185909999999998 0.354474 1.0000\n O O8 1.0 0.39680500000000035 0.6816979999999999 0.652263 1.0000\n O O9 1.0 0.4600530000000002 0.6608949999999997 0.088724 1.0000\n O O10 1.0 0.9807480000000005 0.47517300000000007 0.803301 1.0000\n O O11 1.0 0.20890200000000003 0.5782989999999998 0.44950500000000004 1.0000\n O O12 1.0 0.7910980000000003 0.4217009999999998 0.550495 1.0000\n O O13 1.0 0.019252000000000005 0.524827 0.196699 1.0000\n O O14 1.0 0.5399470000000003 0.3391049999999999 0.911276 1.0000\n O O15 1.0 0.603195 0.318302 0.347737 1.0000\n O O16 1.0 0.454394 0.2814090000000001 0.645526 1.0000\n O O17 1.0 0.8209230000000003 0.23194 0.076365 1.0000\n O O18 1.0 0.229863 0.177897 0.908116 1.0000\n O O19 1.0 0.932369 0.065899 0.758852 1.0000\n O O20 1.0 0.19897000000000004 0.21185 0.334355 1.0000\n O O21 1.0 0.75435 0.091726 0.52772 1.0000\n O O22 1.0 0.5632530000000002 0.020546999999999968 0.8147450000000004 1.0000\n Og Og1 1.0 0.38473332000000005 0.2994033199999999 0.7424090000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7da3075-1cfe-4fc0-ab5f-6d1db198eefe", "mp_id": "mp-1217308", "action_prompt": "Insert a Co atom in the line between atoms at indices 12 and 33, and the inserted atom must be 9.96 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl2P6N4O24\n_chemical_formula_sum \"Tl2 P6 N4 O24\"\n_cell_length_a 11.73209994\n_cell_length_b 11.73209994\n_cell_length_c 11.732099939999998\n_cell_angle_alpha 140.19938611\n_cell_angle_beta 140.19938610999998\n_cell_angle_gamma 57.550684110000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Tl Tl2 1.0 0.2499999999999999 0.75 0.4999999999999999 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n P P2 1.0 0.3387 0.33870000000000006 0.0 1.0000\n P P3 1.0 0.6613 0.6613 0.0 1.0000\n P P4 1.0 0.08870000000000003 0.5887 0.4999999999999999 1.0000\n P P5 1.0 0.41130000000000017 0.9113 0.4999999999999999 1.0000\n P P6 1.0 0.7500000000000001 0.25 0.4999999999999999 1.0000\n N N1 1.0 0.7732329999999998 0.7732330000000001 0.0 1.0000\n N N2 1.0 0.22676699999999997 0.22676700000000002 0.0 1.0000\n N N3 1.0 0.9767670000000003 0.47676700000000005 0.4999999999999999 1.0000\n N N4 1.0 0.5232330000000001 0.023232999999999986 0.4999999999999999 1.0000\n O O1 1.0 0.9020079999999998 0.9740600000000001 0.7888999999999999 1.0000\n O O2 1.0 0.21201900000000004 0.319055 0.791417 1.0000\n O O3 1.0 0.608527 0.703463 0.843501 1.0000\n O O4 1.0 0.890039 0.5465370000000002 0.405064 1.0000\n O O5 1.0 0.22236099999999992 0.9309450000000001 0.392964 1.0000\n O O6 1.0 0.5648400000000001 0.27594 0.427948 1.0000\n O O7 1.0 0.527639 0.420602 0.208583 1.0000\n O O8 1.0 0.8599610000000001 0.765026 0.156499 1.0000\n O O9 1.0 0.18516 0.11310800000000001 0.2111 1.0000\n O O10 1.0 0.14147299999999996 0.48497400000000007 0.594936 1.0000\n O O11 1.0 0.5379809999999999 0.8293980000000001 0.607036 1.0000\n O O12 1.0 0.8479920000000002 0.1368920000000001 0.572052 1.0000\n O O13 1.0 0.886892 0.09799200000000001 0.072052 1.0000\n O O14 1.0 0.23497399999999996 0.391473 0.094936 1.0000\n O O15 1.0 0.5793979999999999 0.787981 0.10703599999999999 1.0000\n O O16 1.0 0.453463 0.858527 0.343501 1.0000\n O O17 1.0 0.7240600000000003 0.152008 0.2889 1.0000\n O O18 1.0 0.06905499999999999 0.462019 0.291417 1.0000\n O O19 1.0 0.680945 0.472361 0.8929639999999999 1.0000\n O O20 1.0 0.025939999999999977 0.81484 0.927948 1.0000\n O O21 1.0 0.2965369999999999 0.14003899999999997 0.905064 1.0000\n O O22 1.0 0.515026 0.109961 0.656499 1.0000\n O O23 1.0 0.863108 0.43516 0.7111 1.0000\n O O24 1.0 0.17060199999999995 0.7776390000000002 0.7085830000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl2P6N4O24Co\n_chemical_formula_sum \"Tl2 P6 N4 O24 Co1\"\n_cell_length_a 11.73209994\n_cell_length_b 11.73209994\n_cell_length_c 11.732099939999998\n_cell_angle_alpha 140.19938611\n_cell_angle_beta 140.19938610999998\n_cell_angle_gamma 57.550684110000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.5000000000000001 0.49999999999999994 0.0 1.0000\n Tl Tl2 1.0 0.2499999999999999 0.75 0.4999999999999999 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n P P2 1.0 0.3387 0.33870000000000006 0.0 1.0000\n P P3 1.0 0.6613 0.6613 0.0 1.0000\n P P4 1.0 0.08870000000000003 0.5887 0.4999999999999999 1.0000\n P P5 1.0 0.41130000000000017 0.9113 0.4999999999999999 1.0000\n P P6 1.0 0.7500000000000001 0.25 0.4999999999999999 1.0000\n N N1 1.0 0.7732329999999998 0.7732330000000001 0.0 1.0000\n N N2 1.0 0.22676699999999997 0.22676700000000002 0.0 1.0000\n N N3 1.0 0.9767670000000003 0.47676700000000005 0.4999999999999999 1.0000\n N N4 1.0 0.5232330000000001 0.023232999999999986 0.4999999999999999 1.0000\n O O1 1.0 0.9020079999999998 0.9740600000000001 0.7888999999999999 1.0000\n O O2 1.0 0.21201900000000004 0.319055 0.791417 1.0000\n O O3 1.0 0.608527 0.703463 0.843501 1.0000\n O O4 1.0 0.890039 0.5465370000000002 0.405064 1.0000\n O O5 1.0 0.22236099999999992 0.9309450000000001 0.392964 1.0000\n O O6 1.0 0.5648400000000001 0.27594 0.427948 1.0000\n O O7 1.0 0.527639 0.420602 0.208583 1.0000\n O O8 1.0 0.8599610000000001 0.765026 0.156499 1.0000\n O O9 1.0 0.18516 0.11310800000000001 0.2111 1.0000\n O O10 1.0 0.14147299999999996 0.48497400000000007 0.594936 1.0000\n O O11 1.0 0.5379809999999999 0.8293980000000001 0.607036 1.0000\n O O12 1.0 0.8479920000000002 0.1368920000000001 0.572052 1.0000\n O O13 1.0 0.886892 0.09799200000000001 0.072052 1.0000\n O O14 1.0 0.23497399999999996 0.391473 0.094936 1.0000\n O O15 1.0 0.5793979999999999 0.787981 0.10703599999999999 1.0000\n O O16 1.0 0.453463 0.858527 0.343501 1.0000\n O O17 1.0 0.7240600000000003 0.152008 0.2889 1.0000\n O O18 1.0 0.06905499999999999 0.462019 0.291417 1.0000\n O O19 1.0 0.680945 0.472361 0.8929639999999999 1.0000\n O O20 1.0 0.025939999999999977 0.81484 0.927948 1.0000\n O O21 1.0 0.2965369999999999 0.14003899999999997 0.905064 1.0000\n O O22 1.0 0.515026 0.109961 0.656499 1.0000\n O O23 1.0 0.863108 0.43516 0.7111 1.0000\n O O24 1.0 0.17060199999999995 0.7776390000000002 0.7085830000000001 1.0000\n Co Co1 1.0 0.5765561379999999 0.24735274100000007 0.677550759 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7109799-4aae-4b3d-a57d-f9fe68b20ffc", "mp_id": "mp-690554", "action_prompt": "Insert a Fl atom in the line between atoms at indices 26 and 12, and the inserted atom must be 3.42 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr5La5CuNi4O20\n_chemical_formula_sum \"Sr5 La5 Cu1 Ni4 O20\"\n_cell_length_a 19.32603118\n_cell_length_b 8.65338858\n_cell_length_c 6.85316372\n_cell_angle_alpha 112.30009056\n_cell_angle_beta 106.43825166999999\n_cell_angle_gamma 26.524981410000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.12934200000000007 0.3576599999999998 0.718184 1.0000\n Sr Sr2 1.0 0.3288670000000002 0.35598399999999986 0.717864 1.0000\n Sr Sr3 1.0 0.5270280000000003 0.36330399999999985 0.717543 1.0000\n Sr Sr4 1.0 0.727627 0.358786 0.718418 1.0000\n Sr Sr5 1.0 0.87164 0.6411109999999997 0.285751 1.0000\n La La1 1.0 0.07284699999999997 0.635764 0.274326 1.0000\n La La2 1.0 0.270315 0.647091 0.277394 1.0000\n La La3 1.0 0.47253500000000004 0.6377689999999997 0.279048 1.0000\n La La4 1.0 0.671501 0.644163 0.277654 1.0000\n La La5 1.0 0.927471 0.36392299999999983 0.728256 1.0000\n Cu Cu1 1.0 0.00021199999999998504 0.996943 0.9926740000000001 1.0000\n Ni Ni1 1.0 0.20133200000000018 0.9959839999999996 0.993677 1.0000\n Ni Ni2 1.0 0.40094800000000014 0.9965059999999997 0.9956870000000001 1.0000\n Ni Ni3 1.0 0.5993900000000002 0.9992019999999997 0.992937 1.0000\n Ni Ni4 1.0 0.800374 0.999234 7.1e-05 1.0000\n O O1 1.0 0.099269 0.0009200000000000122 0.999596 1.0000\n O O2 1.0 0.9993830000000002 0.5037369999999997 0.005201 1.0000\n O O3 1.0 0.17831100000000003 0.14048599999999994 0.3269230000000001 1.0000\n O O4 1.0 0.3026980000000001 0.0019150000000000007 0.010097000000000002 1.0000\n O O5 1.0 0.03294000000000007 0.835026 0.6504030000000001 1.0000\n O O6 1.0 0.19790500000000005 0.508417 0.016317 1.0000\n O O7 1.0 0.372614 0.147324 0.324778 1.0000\n O O8 1.0 0.49599099999999996 0.0061039999999999974 0.009626 1.0000\n O O9 1.0 0.224797 0.846226 0.654204 1.0000\n O O10 1.0 0.399369 0.503603 0.003343 1.0000\n O O11 1.0 0.557124 0.179537 0.325427 1.0000\n O O12 1.0 0.700802 0.003748999999999999 0.003364 1.0000\n O O13 1.0 0.43479900000000005 0.829345 0.65992 1.0000\n O O14 1.0 0.6027560000000001 0.49648499999999984 0.011292 1.0000\n O O15 1.0 0.7646260000000002 0.16841599999999993 0.320642 1.0000\n O O16 1.0 0.8961060000000001 0.009021999999999999 0.01732 1.0000\n O O17 1.0 0.6420000000000001 0.8180099999999997 0.6548150000000001 1.0000\n O O18 1.0 0.7976560000000003 0.505358 0.0006350000000000001 1.0000\n O O19 1.0 0.965737 0.169339 0.351597 1.0000\n O O20 1.0 0.8336890000000001 0.8335569999999997 0.685014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr5La5CuNi4O20Fl\n_chemical_formula_sum \"Sr5 La5 Cu1 Ni4 O20 Fl1\"\n_cell_length_a 19.32603118\n_cell_length_b 8.65338858\n_cell_length_c 6.85316372\n_cell_angle_alpha 112.30009056\n_cell_angle_beta 106.43825166999999\n_cell_angle_gamma 26.524981410000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.12934200000000007 0.3576599999999998 0.718184 1.0000\n Sr Sr2 1.0 0.3288670000000002 0.35598399999999986 0.717864 1.0000\n Sr Sr3 1.0 0.5270280000000003 0.36330399999999985 0.717543 1.0000\n Sr Sr4 1.0 0.727627 0.358786 0.718418 1.0000\n Sr Sr5 1.0 0.87164 0.6411109999999997 0.285751 1.0000\n La La1 1.0 0.07284699999999997 0.635764 0.274326 1.0000\n La La2 1.0 0.270315 0.647091 0.277394 1.0000\n La La3 1.0 0.47253500000000004 0.6377689999999997 0.279048 1.0000\n La La4 1.0 0.671501 0.644163 0.277654 1.0000\n La La5 1.0 0.927471 0.36392299999999983 0.728256 1.0000\n Cu Cu1 1.0 0.00021199999999998504 0.996943 0.9926740000000001 1.0000\n Ni Ni1 1.0 0.20133200000000018 0.9959839999999996 0.993677 1.0000\n Ni Ni2 1.0 0.40094800000000014 0.9965059999999997 0.9956870000000001 1.0000\n Ni Ni3 1.0 0.5993900000000002 0.9992019999999997 0.992937 1.0000\n Ni Ni4 1.0 0.800374 0.999234 7.1e-05 1.0000\n O O1 1.0 0.099269 0.0009200000000000122 0.999596 1.0000\n O O2 1.0 0.9993830000000002 0.5037369999999997 0.005201 1.0000\n O O3 1.0 0.17831100000000003 0.14048599999999994 0.3269230000000001 1.0000\n O O4 1.0 0.3026980000000001 0.0019150000000000007 0.010097000000000002 1.0000\n O O5 1.0 0.03294000000000007 0.835026 0.6504030000000001 1.0000\n O O6 1.0 0.19790500000000005 0.508417 0.016317 1.0000\n O O7 1.0 0.372614 0.147324 0.324778 1.0000\n O O8 1.0 0.49599099999999996 0.0061039999999999974 0.009626 1.0000\n O O9 1.0 0.224797 0.846226 0.654204 1.0000\n O O10 1.0 0.399369 0.503603 0.003343 1.0000\n O O11 1.0 0.557124 0.179537 0.325427 1.0000\n O O12 1.0 0.700802 0.003748999999999999 0.003364 1.0000\n O O13 1.0 0.43479900000000005 0.829345 0.65992 1.0000\n O O14 1.0 0.6027560000000001 0.49648499999999984 0.011292 1.0000\n O O15 1.0 0.7646260000000002 0.16841599999999993 0.320642 1.0000\n O O16 1.0 0.8961060000000001 0.009021999999999999 0.01732 1.0000\n O O17 1.0 0.6420000000000001 0.8180099999999997 0.6548150000000001 1.0000\n O O18 1.0 0.7976560000000003 0.505358 0.0006350000000000001 1.0000\n O O19 1.0 0.965737 0.169339 0.351597 1.0000\n O O20 1.0 0.8336890000000001 0.8335569999999997 0.685014 1.0000\n Fl Fl1 1.0 0.5436785040000002 0.5239536679999999 0.523341252 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2b26fac-52e0-4f3b-bbc0-40adc6826bf1", "mp_id": "mp-753310", "action_prompt": "Insert a Sc atom in the line between atoms at indices 4 and 1, and the inserted atom must be 0.83 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Cr3CuO8\n_chemical_formula_sum \"Li2 Cr3 Cu1 O8\"\n_cell_length_a 5.90868671\n_cell_length_b 5.90868671\n_cell_length_c 5.9086867\n_cell_angle_alpha 59.47817554000001\n_cell_angle_beta 59.47817554000001\n_cell_angle_gamma 59.478180120000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12383099999999998 0.12383099999999991 0.123831 1.0000\n Li Li2 1.0 0.4997989999999999 0.499799 0.49979900000000005 1.0000\n Cr Cr1 1.0 0.4984799999999999 0.49848 0.007036000000000001 1.0000\n Cr Cr2 1.0 0.4984799999999995 0.007035999999999976 0.4984800000000001 1.0000\n Cr Cr3 1.0 0.007036000000000015 0.49847999999999987 0.4984800000000001 1.0000\n Cu Cu1 1.0 0.879001 0.8790009999999999 0.879001 1.0000\n O O1 1.0 0.2599959999999999 0.259996 0.259996 1.0000\n O O2 1.0 0.7105049999999998 0.248252 0.24825200000000003 1.0000\n O O3 1.0 0.24825200000000006 0.7105049999999999 0.24825200000000003 1.0000\n O O4 1.0 0.24825200000000006 0.24825200000000003 0.710505 1.0000\n O O5 1.0 0.7482160000000001 0.7482159999999999 0.288243 1.0000\n O O6 1.0 0.748216 0.288243 0.7482160000000001 1.0000\n O O7 1.0 0.2882429999999999 0.748216 0.7482160000000001 1.0000\n O O8 1.0 0.741693 0.741693 0.741693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Cr3CuO8Sc\n_chemical_formula_sum \"Li2 Cr3 Cu1 O8 Sc1\"\n_cell_length_a 5.90868671\n_cell_length_b 5.90868671\n_cell_length_c 5.9086867\n_cell_angle_alpha 59.47817554000001\n_cell_angle_beta 59.47817554000001\n_cell_angle_gamma 59.478180120000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12383099999999998 0.12383099999999991 0.123831 1.0000\n Li Li2 1.0 0.4997989999999999 0.499799 0.49979900000000005 1.0000\n Cr Cr1 1.0 0.4984799999999999 0.49848 0.007036000000000001 1.0000\n Cr Cr2 1.0 0.4984799999999995 0.007035999999999976 0.4984800000000001 1.0000\n Cr Cr3 1.0 0.007036000000000015 0.49847999999999987 0.4984800000000001 1.0000\n Cu Cu1 1.0 0.879001 0.8790009999999999 0.879001 1.0000\n O O1 1.0 0.2599959999999999 0.259996 0.259996 1.0000\n O O2 1.0 0.7105049999999998 0.248252 0.24825200000000003 1.0000\n O O3 1.0 0.24825200000000006 0.7105049999999999 0.24825200000000003 1.0000\n O O4 1.0 0.24825200000000006 0.24825200000000003 0.710505 1.0000\n O O5 1.0 0.7482160000000001 0.7482159999999999 0.288243 1.0000\n O O6 1.0 0.748216 0.288243 0.7482160000000001 1.0000\n O O7 1.0 0.2882429999999999 0.748216 0.7482160000000001 1.0000\n O O8 1.0 0.741693 0.741693 0.741693 1.0000\n Sc Sc1 1.0 0.14648792899999985 0.49885327699999993 0.49885327700000015 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "498a5f3a-7544-4744-8ff5-501bf69dfeac", "mp_id": "mp-777904", "action_prompt": "Insert a Mt atom in the line between atoms at indices 13 and 24, and the inserted atom must be 2.48 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti6Cr2O16\n_chemical_formula_sum \"Li4 Ti6 Cr2 O16\"\n_cell_length_a 5.89554411\n_cell_length_b 5.8955441099999994\n_cell_length_c 9.646889\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000123\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.892185 1.0000\n Li Li2 1.0 0.0 0.0 0.9965999999999999 1.0000\n Li Li3 1.0 0.0 0.0 0.4966 1.0000\n Li Li4 1.0 0.666667 0.33333300000000005 0.392185 1.0000\n Ti Ti1 1.0 0.16905600000000015 0.830944 0.21348099999999998 1.0000\n Ti Ti2 1.0 0.169056 0.338111 0.21348099999999998 1.0000\n Ti Ti3 1.0 0.661889 0.830944 0.21348099999999998 1.0000\n Ti Ti4 1.0 0.338111 0.169056 0.713481 1.0000\n Ti Ti5 1.0 0.8309440000000001 0.661889 0.713481 1.0000\n Ti Ti6 1.0 0.8309440000000001 0.169056 0.713481 1.0000\n Cr Cr1 1.0 0.333333 0.666667 0.48403899999999994 1.0000\n Cr Cr2 1.0 0.666667 0.33333300000000005 0.984039 1.0000\n O O1 1.0 0.16353800000000002 0.836462 0.603512 1.0000\n O O2 1.0 0.039909999999999994 0.519955 0.338358 1.0000\n O O3 1.0 0.333333 0.666667 0.102901 1.0000\n O O4 1.0 0.0 0.0 0.312207 1.0000\n O O5 1.0 0.0 0.0 0.812207 1.0000\n O O6 1.0 0.163538 0.327075 0.603512 1.0000\n O O7 1.0 0.480045 0.96009 0.338358 1.0000\n O O8 1.0 0.480045 0.519955 0.338358 1.0000\n O O9 1.0 0.327075 0.163538 0.103512 1.0000\n O O10 1.0 0.6729250000000001 0.836462 0.603512 1.0000\n O O11 1.0 0.519955 0.480045 0.838358 1.0000\n O O12 1.0 0.519955 0.03991 0.838358 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.602901 1.0000\n O O14 1.0 0.8364620000000003 0.6729250000000001 0.103512 1.0000\n O O15 1.0 0.96009 0.480045 0.838358 1.0000\n O O16 1.0 0.8364620000000003 0.163538 0.103512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti6Cr2O16Mt\n_chemical_formula_sum \"Li4 Ti6 Cr2 O16 Mt1\"\n_cell_length_a 5.89554411\n_cell_length_b 5.8955441099999994\n_cell_length_c 9.646889\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000123\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.892185 1.0000\n Li Li2 1.0 0.0 0.0 0.9965999999999999 1.0000\n Li Li3 1.0 0.0 0.0 0.4966 1.0000\n Li Li4 1.0 0.666667 0.33333300000000005 0.392185 1.0000\n Ti Ti1 1.0 0.16905600000000015 0.830944 0.21348099999999998 1.0000\n Ti Ti2 1.0 0.169056 0.338111 0.21348099999999998 1.0000\n Ti Ti3 1.0 0.661889 0.830944 0.21348099999999998 1.0000\n Ti Ti4 1.0 0.338111 0.169056 0.713481 1.0000\n Ti Ti5 1.0 0.8309440000000001 0.661889 0.713481 1.0000\n Ti Ti6 1.0 0.8309440000000001 0.169056 0.713481 1.0000\n Cr Cr1 1.0 0.333333 0.666667 0.48403899999999994 1.0000\n Cr Cr2 1.0 0.666667 0.33333300000000005 0.984039 1.0000\n O O1 1.0 0.16353800000000002 0.836462 0.603512 1.0000\n O O2 1.0 0.039909999999999994 0.519955 0.338358 1.0000\n O O3 1.0 0.333333 0.666667 0.102901 1.0000\n O O4 1.0 0.0 0.0 0.312207 1.0000\n O O5 1.0 0.0 0.0 0.812207 1.0000\n O O6 1.0 0.163538 0.327075 0.603512 1.0000\n O O7 1.0 0.480045 0.96009 0.338358 1.0000\n O O8 1.0 0.480045 0.519955 0.338358 1.0000\n O O9 1.0 0.327075 0.163538 0.103512 1.0000\n O O10 1.0 0.6729250000000001 0.836462 0.603512 1.0000\n O O11 1.0 0.519955 0.480045 0.838358 1.0000\n O O12 1.0 0.519955 0.03991 0.838358 1.0000\n O O13 1.0 0.666667 0.33333300000000005 0.602901 1.0000\n O O14 1.0 0.8364620000000003 0.6729250000000001 0.103512 1.0000\n O O15 1.0 0.96009 0.480045 0.838358 1.0000\n O O16 1.0 0.8364620000000003 0.163538 0.103512 1.0000\n Mt Mt1 1.0 0.347647687 0.428323598 0.46824861300000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1224dae9-5be5-4791-8ac9-4cfaee6d6448", "mp_id": "mp-1196758", "action_prompt": "Insert a Cl atom in the line between atoms at indices 20 and 39, and the inserted atom must be 4.07 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cd4B12O24\n_chemical_formula_sum \"K4 Cd4 B12 O24\"\n_cell_length_a 7.56052219\n_cell_length_b 7.560522190000001\n_cell_length_c 12.41404401\n_cell_angle_alpha 82.29743995999999\n_cell_angle_beta 82.29743995999999\n_cell_angle_gamma 123.18665558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.16538433 0.68051023 0.13192295 1.0000\n K K2 1.0 0.31948977 0.83461567 0.36807704999999996 1.0000\n K K3 1.0 0.83461567 0.31948977 0.86807705 1.0000\n K K4 1.0 0.6805102299999999 0.16538432999999997 0.63192295 1.0000\n Cd Cd1 1.0 0.52102494 0.37264077 0.12230371 1.0000\n Cd Cd2 1.0 0.62735923 0.47897506000000006 0.37769629 1.0000\n Cd Cd3 1.0 0.4789750600000002 0.62735923 0.8776962899999999 1.0000\n Cd Cd4 1.0 0.37264076999999995 0.52102494 0.62230371 1.0000\n B B1 1.0 0.68247738 0.06849930000000001 0.12630083 1.0000\n B B2 1.0 0.9315007 0.31752262000000003 0.37369917 1.0000\n B B3 1.0 0.3175226200000001 0.9315007000000001 0.8736991699999999 1.0000\n B B4 1.0 0.0684993 0.68247838 0.62630083 1.0000\n B B5 1.0 0.81719311 0.83987817 0.15689563 1.0000\n B B6 1.0 0.16012183 0.18280689 0.34310436999999994 1.0000\n B B7 1.0 0.18280688999999997 0.16012182999999997 0.84310437 1.0000\n B B8 1.0 0.83987817 0.81719311 0.65689563 1.0000\n B B9 1.0 0.07673165999999998 0.23579770999999997 0.08777251 1.0000\n B B10 1.0 0.76420229 0.92326834 0.41222749 1.0000\n B B11 1.0 0.9232683399999999 0.76420229 0.9122274899999999 1.0000\n B B12 1.0 0.23579771 0.07673166 0.58777251 1.0000\n O O1 1.0 0.28066871999999987 0.4154117399999999 0.06073691 1.0000\n O O2 1.0 0.58458826 0.71933128 0.43926309 1.0000\n O O3 1.0 0.71933128 0.5845882599999997 0.93926309 1.0000\n O O4 1.0 0.41541173999999975 0.28066872 0.56073691 1.0000\n O O5 1.0 0.64747319 0.86638994 0.16436156 1.0000\n O O6 1.0 0.13361005999999992 0.3525268099999999 0.33563844 1.0000\n O O7 1.0 0.3525268100000001 0.13361005999999997 0.83563844 1.0000\n O O8 1.0 0.86638994 0.64747319 0.6643615599999999 1.0000\n O O9 1.0 0.90091503 0.25205656 0.08769863999999998 1.0000\n O O10 1.0 0.74794344 0.09908496999999998 0.41230136 1.0000\n O O11 1.0 0.09908497000000001 0.74794344 0.91230136 1.0000\n O O12 1.0 0.25205656 0.90091503 0.58769864 1.0000\n O O13 1.0 0.77938151 0.6432399800000002 0.18404639 1.0000\n O O14 1.0 0.35676002 0.22061849 0.31595361 1.0000\n O O15 1.0 0.22061848999999997 0.35676001999999996 0.81595361 1.0000\n O O16 1.0 0.6432399799999999 0.7793815099999999 0.68404639 1.0000\n O O17 1.0 0.03099604000000001 0.02853231000000002 0.12022066999999999 1.0000\n O O18 1.0 0.9714676900000001 0.9690039599999996 0.37977933 1.0000\n O O19 1.0 0.96900396 0.9714676900000001 0.87977933 1.0000\n O O20 1.0 0.02853231 0.030996039999999975 0.62022067 1.0000\n O O21 1.0 0.51514457 0.08129261 0.12730212 1.0000\n O O22 1.0 0.9187073899999999 0.4848554299999998 0.3726978799999999 1.0000\n O O23 1.0 0.48485543 0.91870739 0.87269788 1.0000\n O O24 1.0 0.08129260999999989 0.5151445699999998 0.62730212 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cd4B12O24Cl\n_chemical_formula_sum \"K4 Cd4 B12 O24 Cl1\"\n_cell_length_a 7.56052219\n_cell_length_b 7.560522190000001\n_cell_length_c 12.41404401\n_cell_angle_alpha 82.29743995999999\n_cell_angle_beta 82.29743995999999\n_cell_angle_gamma 123.18665558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.16538433 0.68051023 0.13192295 1.0000\n K K2 1.0 0.31948977 0.83461567 0.36807704999999996 1.0000\n K K3 1.0 0.83461567 0.31948977 0.86807705 1.0000\n K K4 1.0 0.6805102299999999 0.16538432999999997 0.63192295 1.0000\n Cd Cd1 1.0 0.52102494 0.37264077 0.12230371 1.0000\n Cd Cd2 1.0 0.62735923 0.47897506000000006 0.37769629 1.0000\n Cd Cd3 1.0 0.4789750600000002 0.62735923 0.8776962899999999 1.0000\n Cd Cd4 1.0 0.37264076999999995 0.52102494 0.62230371 1.0000\n B B1 1.0 0.68247738 0.06849930000000001 0.12630083 1.0000\n B B2 1.0 0.9315007 0.31752262000000003 0.37369917 1.0000\n B B3 1.0 0.3175226200000001 0.9315007000000001 0.8736991699999999 1.0000\n B B4 1.0 0.0684993 0.68247838 0.62630083 1.0000\n B B5 1.0 0.81719311 0.83987817 0.15689563 1.0000\n B B6 1.0 0.16012183 0.18280689 0.34310436999999994 1.0000\n B B7 1.0 0.18280688999999997 0.16012182999999997 0.84310437 1.0000\n B B8 1.0 0.83987817 0.81719311 0.65689563 1.0000\n B B9 1.0 0.07673165999999998 0.23579770999999997 0.08777251 1.0000\n B B10 1.0 0.76420229 0.92326834 0.41222749 1.0000\n B B11 1.0 0.9232683399999999 0.76420229 0.9122274899999999 1.0000\n B B12 1.0 0.23579771 0.07673166 0.58777251 1.0000\n O O1 1.0 0.28066871999999987 0.4154117399999999 0.06073691 1.0000\n O O2 1.0 0.58458826 0.71933128 0.43926309 1.0000\n O O3 1.0 0.71933128 0.5845882599999997 0.93926309 1.0000\n O O4 1.0 0.41541173999999975 0.28066872 0.56073691 1.0000\n O O5 1.0 0.64747319 0.86638994 0.16436156 1.0000\n O O6 1.0 0.13361005999999992 0.3525268099999999 0.33563844 1.0000\n O O7 1.0 0.3525268100000001 0.13361005999999997 0.83563844 1.0000\n O O8 1.0 0.86638994 0.64747319 0.6643615599999999 1.0000\n O O9 1.0 0.90091503 0.25205656 0.08769863999999998 1.0000\n O O10 1.0 0.74794344 0.09908496999999998 0.41230136 1.0000\n O O11 1.0 0.09908497000000001 0.74794344 0.91230136 1.0000\n O O12 1.0 0.25205656 0.90091503 0.58769864 1.0000\n O O13 1.0 0.77938151 0.6432399800000002 0.18404639 1.0000\n O O14 1.0 0.35676002 0.22061849 0.31595361 1.0000\n O O15 1.0 0.22061848999999997 0.35676001999999996 0.81595361 1.0000\n O O16 1.0 0.6432399799999999 0.7793815099999999 0.68404639 1.0000\n O O17 1.0 0.03099604000000001 0.02853231000000002 0.12022066999999999 1.0000\n O O18 1.0 0.9714676900000001 0.9690039599999996 0.37977933 1.0000\n O O19 1.0 0.96900396 0.9714676900000001 0.87977933 1.0000\n O O20 1.0 0.02853231 0.030996039999999975 0.62022067 1.0000\n O O21 1.0 0.51514457 0.08129261 0.12730212 1.0000\n O O22 1.0 0.9187073899999999 0.4848554299999998 0.3726978799999999 1.0000\n O O23 1.0 0.48485543 0.91870739 0.87269788 1.0000\n O O24 1.0 0.08129260999999989 0.5151445699999998 0.62730212 1.0000\n Cl Cl1 1.0 0.12837832836000002 0.1832246572 0.39866510103999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ae8b363-ec4b-4a7e-a3d2-cd3cd3fb2487", "mp_id": "mp-1045681", "action_prompt": "Insert a Xe atom in the line between atoms at indices 70 and 83, and the inserted atom must be 5.37 angstrom from atom at 70 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56Xe\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56 Xe1\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n Xe Xe1 1.0 0.39858459700000015 0.5735684600000001 0.470009105 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1dcbd128-d17d-4e4d-b5da-707173a4ff52", "mp_id": "mp-1176929", "action_prompt": "Insert a Mt atom in the line between atoms at indices 31 and 27, and the inserted atom must be 0.94 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12V6P16O58\n_chemical_formula_sum \"Li12 V6 P16 O58\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12V6P16O58Mt\n_chemical_formula_sum \"Li12 V6 P16 O58 Mt1\"\n_cell_length_a 9.79348461\n_cell_length_b 9.79581916\n_cell_length_c 14.06576449\n_cell_angle_alpha 90.95621213000001\n_cell_angle_beta 90.88902406\n_cell_angle_gamma 60.311362270000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.76819163 0.90837281 0.5529546300000002 1.0000\n Li Li2 1.0 0.90840578 0.33189566 0.5609823500000001 1.0000\n Li Li3 1.0 0.6848782600000001 0.66389594 0.8927545500000001 1.0000\n Li Li4 1.0 0.76376562 0.32589674 0.06440906 1.0000\n Li Li5 1.0 0.32598236 0.9081601799999999 0.0674613 1.0000\n Li Li6 1.0 0.66844564 0.23605186999999997 0.43558902000000016 1.0000\n Li Li7 1.0 0.33221103999999996 0.76340344 0.55811471 1.0000\n Li Li8 1.0 0.67415427 0.09385037000000002 0.9434501500000003 1.0000\n Li Li9 1.0 0.23301228000000018 0.6685519599999998 0.9451042000000001 1.0000\n Li Li10 1.0 0.09707148 0.66713741 0.43378021000000017 1.0000\n Li Li11 1.0 0.99962678 0.99550849 0.014930290000000006 1.0000\n Li Li12 1.0 0.0536802 0.012438550000000003 0.48232924000000016 1.0000\n V V1 1.0 0.56244892 0.43707631 0.24991354000000002 1.0000\n V V2 1.0 0.43330576 0.56578657 0.74585267 1.0000\n V V3 1.0 0.55859591 0.99990021 0.7488989900000003 1.0000\n V V4 1.0 0.43548363000000007 0.005309600000000001 0.2529017000000001 1.0000\n V V5 1.0 0.99549435 0.56066422 0.2444466200000001 1.0000\n V V6 1.0 0.00388057000000002 0.43523498 0.7547332100000004 1.0000\n P P1 1.0 0.9136815300000001 0.78495945 0.8388815400000004 1.0000\n P P2 1.0 0.7789772799999999 0.913914 0.33827848000000016 1.0000\n P P3 1.0 0.9138083899999998 0.31115571 0.34599637000000016 1.0000\n P P4 1.0 0.6614919100000001 0.66806896 0.13105665 1.0000\n P P5 1.0 0.66879704 0.66505492 0.6314759000000001 1.0000\n P P6 1.0 0.77344676 0.31857711 0.8419884200000003 1.0000\n P P7 1.0 0.68567277 0.22597597 0.65726641 1.0000\n P P8 1.0 0.31554470000000007 0.90799227 0.84735483 1.0000\n P P9 1.0 0.68958968 0.08690762 0.15585299000000008 1.0000\n P P10 1.0 0.31361071 0.77747846 0.34081077 1.0000\n P P11 1.0 0.22140241999999996 0.68550843 0.15850518000000008 1.0000\n P P12 1.0 0.33245444 0.33814922 0.3666885400000002 1.0000\n P P13 1.0 0.3368332400000001 0.33495051 0.8688402900000003 1.0000\n P P14 1.0 0.08162802000000004 0.6861758 0.65325312 1.0000\n P P15 1.0 0.21642967 0.08111052 0.6635664800000003 1.0000\n P P16 1.0 0.08077695000000003 0.21380821999999997 0.16183767000000002 1.0000\n O O1 1.0 0.0001520800000000015 0.76692745 0.5620451100000001 1.0000\n O O2 1.0 0.9220317 0.74777262 0.33781179 1.0000\n O O3 1.0 0.78134248 0.015283330000000001 0.06651597 1.0000\n O O4 1.0 0.74356182 0.92451931 0.8420492300000002 1.0000\n O O5 1.0 0.90256155 0.63101368 0.8329601200000001 1.0000\n O O6 1.0 0.8072609899999998 0.67137962 0.17723265000000005 1.0000\n O O7 1.0 0.92014249 0.46315365 0.33466818000000015 1.0000\n O O8 1.0 0.9873774699999999 0.19558786 0.08183092000000004 1.0000\n O O9 1.0 0.91650566 0.34172557 0.84157521 1.0000\n O O10 1.0 0.67351996 0.81298918 0.6755585400000003 1.0000\n O O11 1.0 0.62487739 0.90890349 0.32675037 1.0000\n O O12 1.0 0.81225519 0.5157065 0.6760898400000004 1.0000\n O O13 1.0 0.66288311 0.66713538 0.02402128000000001 1.0000\n O O14 1.0 0.67489418 0.66473733 0.52570131 1.0000\n O O15 1.0 0.67188227 0.51327045 0.1671376 1.0000\n O O16 1.0 0.47992596 0.8931543800000001 0.8311382600000004 1.0000\n O O17 1.0 0.51011297 0.81406031 0.16936575 1.0000\n O O18 1.0 0.74180244 0.34226856 0.3383287500000002 1.0000\n O O19 1.0 0.78945047 0.20752269 0.75094302 1.0000\n O O20 1.0 0.7706089 0.23115934 0.57009473 1.0000\n O O21 1.0 0.76410282 0.23631093999999997 0.92930816 1.0000\n O O22 1.0 0.6256757 0.48238617 0.82620687 1.0000\n O O23 1.0 0.5116998099999999 0.67551313 0.6667962100000001 1.0000\n O O24 1.0 0.65630777 0.25992202 0.16232951 1.0000\n O O25 1.0 0.46631893000000013 0.61820512 0.3309844 1.0000\n O O26 1.0 0.34681582000000005 0.91342715 0.33981690000000003 1.0000\n O O27 1.0 0.79891862 0.0018095900000000002 0.24769613 1.0000\n O O28 1.0 0.77798601 0.00404612 0.42746788 1.0000\n O O29 1.0 0.20270423 0.9856102099999999 0.5833075100000004 1.0000\n O O30 1.0 0.65813933 0.08464961 0.6553717200000003 1.0000\n O O31 1.0 0.52878886 0.38287996 0.6714853300000001 1.0000\n O O32 1.0 0.33859445999999993 0.73865425 0.8367023100000003 1.0000\n O O33 1.0 0.48810141000000007 0.32551735 0.32746862000000015 1.0000\n O O34 1.0 0.37998784000000013 0.53329399 0.16925927000000004 1.0000\n O O35 1.0 0.21668637 0.77827135 0.07164651 1.0000\n O O36 1.0 0.22148781000000003 0.78437786 0.4292197400000002 1.0000\n O O37 1.0 0.20312838999999996 0.7951684 0.25048964000000007 1.0000\n O O38 1.0 0.24926957000000002 0.66574698 0.6582594900000003 1.0000\n O O39 1.0 0.48262684 0.18362681000000003 0.8240923200000003 1.0000\n O O40 1.0 0.53771492 0.07935521 0.16488856 1.0000\n O O41 1.0 0.3326495 0.48405299000000007 0.82829081 1.0000\n O O42 1.0 0.3457882700000001 0.33070923 0.9740969200000004 1.0000\n O O43 1.0 0.33475915999999994 0.34123672 0.4726436700000001 1.0000\n O O44 1.0 0.18610221999999998 0.4869903300000001 0.32438075 1.0000\n O O45 1.0 0.37663901999999994 0.07591399 0.66841055 1.0000\n O O46 1.0 0.3298543 0.19075491 0.32074924000000016 1.0000\n O O47 1.0 0.08516382000000011 0.65246826 0.1592138200000001 1.0000\n O O48 1.0 0.98440609 0.80303886 0.73948541 1.0000\n O O49 1.0 0.012813610000000003 0.79289358 0.9182132100000003 1.0000\n O O50 1.0 0.08510267000000006 0.53012915 0.6688610900000004 1.0000\n O O51 1.0 0.18743995000000005 0.33581811 0.8240164700000002 1.0000\n O O52 1.0 0.07659173 0.37348038 0.16720267000000008 1.0000\n O O53 1.0 0.2516964 0.07821359 0.16183945 1.0000\n O O54 1.0 0.24149496 0.9782415 0.9402793700000003 1.0000\n O O55 1.0 0.20004441 0.007762100000000006 0.7626455900000003 1.0000\n O O56 1.0 0.07866284 0.2508338 0.66264328 1.0000\n O O57 1.0 0.98385477 0.2254585 0.4376219800000001 1.0000\n O O58 1.0 0.007669670000000008 0.19359861 0.26026494000000006 1.0000\n Mt Mt1 1.0 0.12292093882000013 0.7024276734799999 0.5976383817 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "44536add-685e-468e-b6ce-ca87821d459f", "mp_id": "mp-31180", "action_prompt": "Insert a Li atom in the line between atoms at indices 2 and 8, and the inserted atom must be 3.54 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al8Ni2\n_chemical_formula_sum \"Dy2 Al8 Ni2\"\n_cell_length_a 4.04611252\n_cell_length_b 6.54957622\n_cell_length_c 7.92753761\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.78503715\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.88257285 0.25 0.7651447 1.0000\n Dy Dy2 1.0 0.11742715 0.75 0.2348553 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.07690461 0.25 0.15381122 1.0000\n Al Al4 1.0 0.9230953899999998 0.75 0.8461887799999999 1.0000\n Al Al5 1.0 0.68917396 0.05299974 0.37834891 1.0000\n Al Al6 1.0 0.31082603999999986 0.94700026 0.62165109 1.0000\n Al Al7 1.0 0.31082603999999986 0.55299974 0.62165109 1.0000\n Al Al8 1.0 0.68917396 0.4470002599999999 0.37834891 1.0000\n Ni Ni1 1.0 0.226137 0.25 0.45227401 1.0000\n Ni Ni2 1.0 0.7738629999999996 0.75 0.54772599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al8Ni2Li\n_chemical_formula_sum \"Dy2 Al8 Ni2 Li1\"\n_cell_length_a 4.04611252\n_cell_length_b 6.54957622\n_cell_length_c 7.92753761\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.78503715\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.88257285 0.25 0.7651447 1.0000\n Dy Dy2 1.0 0.11742715 0.75 0.2348553 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al3 1.0 0.07690461 0.25 0.15381122 1.0000\n Al Al4 1.0 0.9230953899999998 0.75 0.8461887799999999 1.0000\n Al Al5 1.0 0.68917396 0.05299974 0.37834891 1.0000\n Al Al6 1.0 0.31082603999999986 0.94700026 0.62165109 1.0000\n Al Al7 1.0 0.31082603999999986 0.55299974 0.62165109 1.0000\n Al Al8 1.0 0.68917396 0.4470002599999999 0.37834891 1.0000\n Ni Ni1 1.0 0.226137 0.25 0.45227401 1.0000\n Ni Ni2 1.0 0.7738629999999996 0.75 0.54772599 1.0000\n Li Li1 1.0 0.39406258239999986 0.3096798544 0.34812461040000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86bf7376-3a6f-47d3-b540-b6144459493c", "mp_id": "mp-510056", "action_prompt": "Insert a Ce atom in the line between atoms at indices 11 and 8, and the inserted atom must be 4.01 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaV4Cu3O12\n_chemical_formula_sum \"Ca1 V4 Cu3 O12\"\n_cell_length_a 6.41600809\n_cell_length_b 6.41600809\n_cell_length_c 6.41600809\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.17961199999999994 0.877364 0.6977519999999999 1.0000\n O O2 1.0 0.17961200000000002 0.481859 0.302248 1.0000\n O O3 1.0 0.8203879999999998 0.5181409999999996 0.6977519999999999 1.0000\n O O4 1.0 0.302248 0.1796119999999999 0.48185899999999987 1.0000\n O O5 1.0 0.8773640000000004 0.6977520000000001 0.179612 1.0000\n O O6 1.0 0.12263600000000004 0.30224799999999985 0.820388 1.0000\n O O7 1.0 0.3022480000000001 0.820388 0.122636 1.0000\n O O8 1.0 0.481859 0.302248 0.179612 1.0000\n O O9 1.0 0.820388 0.122636 0.302248 1.0000\n O O10 1.0 0.697752 0.1796120000000001 0.877364 1.0000\n O O11 1.0 0.697752 0.820388 0.518141 1.0000\n O O12 1.0 0.5181410000000002 0.6977520000000001 0.820388 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaV4Cu3O12Ce\n_chemical_formula_sum \"Ca1 V4 Cu3 O12 Ce1\"\n_cell_length_a 6.41600809\n_cell_length_b 6.41600809\n_cell_length_c 6.41600809\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n V V2 1.0 0.0 0.49999999999999994 0.0 1.0000\n V V3 1.0 0.0 0.0 0.4999999999999999 1.0000\n V V4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.17961199999999994 0.877364 0.6977519999999999 1.0000\n O O2 1.0 0.17961200000000002 0.481859 0.302248 1.0000\n O O3 1.0 0.8203879999999998 0.5181409999999996 0.6977519999999999 1.0000\n O O4 1.0 0.302248 0.1796119999999999 0.48185899999999987 1.0000\n O O5 1.0 0.8773640000000004 0.6977520000000001 0.179612 1.0000\n O O6 1.0 0.12263600000000004 0.30224799999999985 0.820388 1.0000\n O O7 1.0 0.3022480000000001 0.820388 0.122636 1.0000\n O O8 1.0 0.481859 0.302248 0.179612 1.0000\n O O9 1.0 0.820388 0.122636 0.302248 1.0000\n O O10 1.0 0.697752 0.1796120000000001 0.877364 1.0000\n O O11 1.0 0.697752 0.820388 0.518141 1.0000\n O O12 1.0 0.5181410000000002 0.6977520000000001 0.820388 1.0000\n Ce Ce1 1.0 0.19629049599999998 0.782469728 0.668390552 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "915b1978-9ab7-4eba-98aa-d5764005ac2e", "mp_id": "mp-774255", "action_prompt": "Insert a Pr atom in the line between atoms at indices 16 and 2, and the inserted atom must be 0.46 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6Cr2P2C2O14\n_chemical_formula_sum \"K6 Cr2 P2 C2 O14\"\n_cell_length_a 9.94343236\n_cell_length_b 6.807099\n_cell_length_c 5.733245119999999\n_cell_angle_alpha 89.99848373\n_cell_angle_beta 88.62955287\n_cell_angle_gamma 90.00328154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.078295 0.249995 0.7593499999999997 1.0000\n K K2 1.0 0.271682 0.010247 0.246139 1.0000\n K K3 1.0 0.27168 0.489744 0.24615499999999998 1.0000\n K K4 1.0 0.728337 0.510243 0.753822 1.0000\n K K5 1.0 0.728331 0.98975 0.7538289999999999 1.0000\n K K6 1.0 0.9217229999999998 0.749984 0.24061199999999996 1.0000\n Cr Cr1 1.0 0.358457 0.750105 0.756779 1.0000\n Cr Cr2 1.0 0.641579 0.250028 0.24336799999999995 1.0000\n P P1 1.0 0.42324399999999995 0.249998 0.7045149999999999 1.0000\n P P2 1.0 0.576733 0.750005 0.2954979999999999 1.0000\n C C1 1.0 0.079961 0.749993 0.730475 1.0000\n C C2 1.0 0.92006 0.250002 0.26952599999999993 1.0000\n O O1 1.0 0.049552 0.249998 0.2386909999999999 1.0000\n O O2 1.0 0.158772 0.749981 0.912619 1.0000\n O O3 1.0 0.135196 0.749996 0.523461 1.0000\n O O4 1.0 0.332223 0.064934 0.7520139999999997 1.0000\n O O5 1.0 0.332202 0.435 0.752027 1.0000\n O O6 1.0 0.4647259999999999 0.24998800000000002 0.43862399999999996 1.0000\n O O7 1.0 0.4530600000000001 0.749997 0.13945099999999996 1.0000\n O O8 1.0 0.54695 0.249986 0.8605299999999998 1.0000\n O O9 1.0 0.535217 0.749988 0.56137 1.0000\n O O10 1.0 0.667773 0.564984 0.248006 1.0000\n O O11 1.0 0.667771 0.9350349999999998 0.24802299999999994 1.0000\n O O12 1.0 0.864832 0.250001 0.47652499999999987 1.0000\n O O13 1.0 0.841202 0.25001 0.08735999999999998 1.0000\n O O14 1.0 0.950442 0.750007 0.7612299999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6Cr2P2C2O14Pr\n_chemical_formula_sum \"K6 Cr2 P2 C2 O14 Pr1\"\n_cell_length_a 9.94343236\n_cell_length_b 6.807099\n_cell_length_c 5.733245119999999\n_cell_angle_alpha 89.99848373\n_cell_angle_beta 88.62955287\n_cell_angle_gamma 90.00328154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.078295 0.249995 0.7593499999999997 1.0000\n K K2 1.0 0.271682 0.010247 0.246139 1.0000\n K K3 1.0 0.27168 0.489744 0.24615499999999998 1.0000\n K K4 1.0 0.728337 0.510243 0.753822 1.0000\n K K5 1.0 0.728331 0.98975 0.7538289999999999 1.0000\n K K6 1.0 0.9217229999999998 0.749984 0.24061199999999996 1.0000\n Cr Cr1 1.0 0.358457 0.750105 0.756779 1.0000\n Cr Cr2 1.0 0.641579 0.250028 0.24336799999999995 1.0000\n P P1 1.0 0.42324399999999995 0.249998 0.7045149999999999 1.0000\n P P2 1.0 0.576733 0.750005 0.2954979999999999 1.0000\n C C1 1.0 0.079961 0.749993 0.730475 1.0000\n C C2 1.0 0.92006 0.250002 0.26952599999999993 1.0000\n O O1 1.0 0.049552 0.249998 0.2386909999999999 1.0000\n O O2 1.0 0.158772 0.749981 0.912619 1.0000\n O O3 1.0 0.135196 0.749996 0.523461 1.0000\n O O4 1.0 0.332223 0.064934 0.7520139999999997 1.0000\n O O5 1.0 0.332202 0.435 0.752027 1.0000\n O O6 1.0 0.4647259999999999 0.24998800000000002 0.43862399999999996 1.0000\n O O7 1.0 0.4530600000000001 0.749997 0.13945099999999996 1.0000\n O O8 1.0 0.54695 0.249986 0.8605299999999998 1.0000\n O O9 1.0 0.535217 0.749988 0.56137 1.0000\n O O10 1.0 0.667773 0.564984 0.248006 1.0000\n O O11 1.0 0.667771 0.9350349999999998 0.24802299999999994 1.0000\n O O12 1.0 0.864832 0.250001 0.47652499999999987 1.0000\n O O13 1.0 0.841202 0.25001 0.08735999999999998 1.0000\n O O14 1.0 0.950442 0.750007 0.7612299999999999 1.0000\n Pr Pr1 1.0 0.32282109000000003 0.44348532 0.67361684 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e1c144a-e65d-43cd-b4c4-2bef47f48ddb", "mp_id": "mp-11609", "action_prompt": "Insert a Lu atom in the line between atoms at indices 0 and 5, and the inserted atom must be 1.17 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4Lu\n_chemical_formula_sum \"Sb2 Mo4 S4 Lu1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n Lu Lu1 1.0 0.64 0.14658708780000004 0.6212520004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ea84cb7c-be29-4721-8d42-c868b8f51db8", "mp_id": "mp-680722", "action_prompt": "Insert a I atom in the line between atoms at indices 43 and 68, and the inserted atom must be 7.38 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural As4Pb28Cl8O34\n_chemical_formula_sum \"As4 Pb28 Cl8 O34\"\n_cell_length_a 13.19017083\n_cell_length_b 13.19017083\n_cell_length_c 11.50358125\n_cell_angle_alpha 76.55109875\n_cell_angle_beta 76.55109875\n_cell_angle_gamma 121.34357819000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.815374 0.45911900000000005 0.322645 1.0000\n As As2 1.0 0.1846260000000001 0.5408810000000001 0.677355 1.0000\n As As3 1.0 0.540881 0.184626 0.177355 1.0000\n As As4 1.0 0.459119 0.815374 0.822645 1.0000\n Pb Pb1 1.0 0.4552410000000002 0.28242000000000017 0.9242709999999998 1.0000\n Pb Pb2 1.0 0.7953939999999999 0.9597300000000001 0.693426 1.0000\n Pb Pb3 1.0 0.04027000000000001 0.204606 0.806574 1.0000\n Pb Pb4 1.0 0.45162300000000005 0.841164 0.2991 1.0000\n Pb Pb5 1.0 0.204606 0.040269999999999986 0.306574 1.0000\n Pb Pb6 1.0 0.705031 0.548766 0.049193 1.0000\n Pb Pb7 1.0 0.45123399999999997 0.294969 0.45080699999999996 1.0000\n Pb Pb8 1.0 0.028799999999999982 0.19844699999999998 0.318514 1.0000\n Pb Pb9 1.0 0.9029009999999998 0.296264 0.560741 1.0000\n Pb Pb10 1.0 0.28242000000000006 0.45524100000000006 0.42427099999999995 1.0000\n Pb Pb11 1.0 0.9597300000000001 0.7953940000000002 0.193426 1.0000\n Pb Pb12 1.0 0.198447 0.02880000000000002 0.818514 1.0000\n Pb Pb13 1.0 0.5447590000000001 0.7175800000000001 0.075729 1.0000\n Pb Pb14 1.0 0.322706 0.925543 0.575474 1.0000\n Pb Pb15 1.0 0.925543 0.322706 0.07547399999999999 1.0000\n Pb Pb16 1.0 0.677294 0.07445700000000004 0.4245259999999999 1.0000\n Pb Pb17 1.0 0.15883600000000014 0.548377 0.2009 1.0000\n Pb Pb18 1.0 0.548377 0.158836 0.7009 1.0000\n Pb Pb19 1.0 0.07445700000000001 0.677294 0.924526 1.0000\n Pb Pb20 1.0 0.5487660000000001 0.7050310000000001 0.549193 1.0000\n Pb Pb21 1.0 0.841164 0.45162300000000005 0.7990999999999999 1.0000\n Pb Pb22 1.0 0.9711999999999998 0.801553 0.681486 1.0000\n Pb Pb23 1.0 0.0970990000000001 0.7037360000000001 0.43925899999999996 1.0000\n Pb Pb24 1.0 0.703736 0.09709899999999999 0.9392589999999998 1.0000\n Pb Pb25 1.0 0.296264 0.902901 0.060740999999999996 1.0000\n Pb Pb26 1.0 0.71758 0.544759 0.575729 1.0000\n Pb Pb27 1.0 0.801553 0.9712000000000001 0.181486 1.0000\n Pb Pb28 1.0 0.2949689999999999 0.4512339999999999 0.950807 1.0000\n Cl Cl1 1.0 0.126456 0.126249 0.06223999999999999 1.0000\n Cl Cl2 1.0 0.126249 0.12645599999999999 0.56224 1.0000\n Cl Cl3 1.0 0.3947050000000001 0.36574100000000004 0.691262 1.0000\n Cl Cl4 1.0 0.36574100000000004 0.394705 0.19126199999999996 1.0000\n Cl Cl5 1.0 0.873751 0.873544 0.43775999999999987 1.0000\n Cl Cl6 1.0 0.873544 0.8737509999999999 0.93776 1.0000\n Cl Cl7 1.0 0.634259 0.6052949999999999 0.808738 1.0000\n Cl Cl8 1.0 0.6052950000000004 0.634259 0.308738 1.0000\n O O1 1.0 0.16922100000000004 0.884435 0.48623299999999997 1.0000\n O O2 1.0 0.82286 0.526546 0.169668 1.0000\n O O3 1.0 0.526546 0.8228599999999999 0.6696679999999999 1.0000\n O O4 1.0 0.0890189999999999 0.4073549999999999 0.644804 1.0000\n O O5 1.0 0.906928 0.62111 0.6111259999999998 1.0000\n O O6 1.0 0.17714000000000005 0.47345400000000004 0.830332 1.0000\n O O7 1.0 0.8669760000000003 0.13302400000000006 0.7499999999999998 1.0000\n O O8 1.0 0.8557450000000002 0.14425500000000002 0.25 1.0000\n O O9 1.0 0.35636 0.6436400000000001 0.25 1.0000\n O O10 1.0 0.12646099999999996 0.630987 0.680631 1.0000\n O O11 1.0 0.14425500000000008 0.855745 0.7499999999999998 1.0000\n O O12 1.0 0.11556500000000004 0.830779 0.013766999999999998 1.0000\n O O13 1.0 0.62111 0.9069280000000001 0.11112599999999997 1.0000\n O O14 1.0 0.407355 0.08901900000000003 0.14480399999999996 1.0000\n O O15 1.0 0.37889000000000006 0.09307200000000007 0.888874 1.0000\n O O16 1.0 0.6436400000000004 0.35636 0.7499999999999998 1.0000\n O O17 1.0 0.392225 0.11722499999999998 0.619825 1.0000\n O O18 1.0 0.11722499999999995 0.392225 0.119825 1.0000\n O O19 1.0 0.882775 0.607775 0.8801749999999999 1.0000\n O O20 1.0 0.340154 0.633573 0.545947 1.0000\n O O21 1.0 0.873539 0.369013 0.31936899999999996 1.0000\n O O22 1.0 0.8844350000000001 0.16922100000000004 0.986233 1.0000\n O O23 1.0 0.9109810000000002 0.592645 0.35519599999999996 1.0000\n O O24 1.0 0.09307200000000006 0.37889 0.388874 1.0000\n O O25 1.0 0.36901300000000004 0.873539 0.819369 1.0000\n O O26 1.0 0.5926449999999999 0.9109809999999999 0.855196 1.0000\n O O27 1.0 0.633573 0.340154 0.045948 1.0000\n O O28 1.0 0.6309870000000002 0.12646100000000005 0.18063099999999999 1.0000\n O O29 1.0 0.8307790000000002 0.11556500000000001 0.513767 1.0000\n O O30 1.0 0.659846 0.366427 0.454053 1.0000\n O O31 1.0 0.3664270000000004 0.6598460000000004 0.9540529999999998 1.0000\n O O32 1.0 0.1330240000000002 0.8669760000000002 0.25 1.0000\n O O33 1.0 0.6077750000000001 0.8827750000000002 0.38017499999999993 1.0000\n O O34 1.0 0.4734540000000001 0.17714000000000002 0.330332 1.0000\n", "output": "data_image0\n_chemical_formula_structural As4Pb28Cl8O34I\n_chemical_formula_sum \"As4 Pb28 Cl8 O34 I1\"\n_cell_length_a 13.19017083\n_cell_length_b 13.19017083\n_cell_length_c 11.50358125\n_cell_angle_alpha 76.55109875\n_cell_angle_beta 76.55109875\n_cell_angle_gamma 121.34357819000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.815374 0.45911900000000005 0.322645 1.0000\n As As2 1.0 0.1846260000000001 0.5408810000000001 0.677355 1.0000\n As As3 1.0 0.540881 0.184626 0.177355 1.0000\n As As4 1.0 0.459119 0.815374 0.822645 1.0000\n Pb Pb1 1.0 0.4552410000000002 0.28242000000000017 0.9242709999999998 1.0000\n Pb Pb2 1.0 0.7953939999999999 0.9597300000000001 0.693426 1.0000\n Pb Pb3 1.0 0.04027000000000001 0.204606 0.806574 1.0000\n Pb Pb4 1.0 0.45162300000000005 0.841164 0.2991 1.0000\n Pb Pb5 1.0 0.204606 0.040269999999999986 0.306574 1.0000\n Pb Pb6 1.0 0.705031 0.548766 0.049193 1.0000\n Pb Pb7 1.0 0.45123399999999997 0.294969 0.45080699999999996 1.0000\n Pb Pb8 1.0 0.028799999999999982 0.19844699999999998 0.318514 1.0000\n Pb Pb9 1.0 0.9029009999999998 0.296264 0.560741 1.0000\n Pb Pb10 1.0 0.28242000000000006 0.45524100000000006 0.42427099999999995 1.0000\n Pb Pb11 1.0 0.9597300000000001 0.7953940000000002 0.193426 1.0000\n Pb Pb12 1.0 0.198447 0.02880000000000002 0.818514 1.0000\n Pb Pb13 1.0 0.5447590000000001 0.7175800000000001 0.075729 1.0000\n Pb Pb14 1.0 0.322706 0.925543 0.575474 1.0000\n Pb Pb15 1.0 0.925543 0.322706 0.07547399999999999 1.0000\n Pb Pb16 1.0 0.677294 0.07445700000000004 0.4245259999999999 1.0000\n Pb Pb17 1.0 0.15883600000000014 0.548377 0.2009 1.0000\n Pb Pb18 1.0 0.548377 0.158836 0.7009 1.0000\n Pb Pb19 1.0 0.07445700000000001 0.677294 0.924526 1.0000\n Pb Pb20 1.0 0.5487660000000001 0.7050310000000001 0.549193 1.0000\n Pb Pb21 1.0 0.841164 0.45162300000000005 0.7990999999999999 1.0000\n Pb Pb22 1.0 0.9711999999999998 0.801553 0.681486 1.0000\n Pb Pb23 1.0 0.0970990000000001 0.7037360000000001 0.43925899999999996 1.0000\n Pb Pb24 1.0 0.703736 0.09709899999999999 0.9392589999999998 1.0000\n Pb Pb25 1.0 0.296264 0.902901 0.060740999999999996 1.0000\n Pb Pb26 1.0 0.71758 0.544759 0.575729 1.0000\n Pb Pb27 1.0 0.801553 0.9712000000000001 0.181486 1.0000\n Pb Pb28 1.0 0.2949689999999999 0.4512339999999999 0.950807 1.0000\n Cl Cl1 1.0 0.126456 0.126249 0.06223999999999999 1.0000\n Cl Cl2 1.0 0.126249 0.12645599999999999 0.56224 1.0000\n Cl Cl3 1.0 0.3947050000000001 0.36574100000000004 0.691262 1.0000\n Cl Cl4 1.0 0.36574100000000004 0.394705 0.19126199999999996 1.0000\n Cl Cl5 1.0 0.873751 0.873544 0.43775999999999987 1.0000\n Cl Cl6 1.0 0.873544 0.8737509999999999 0.93776 1.0000\n Cl Cl7 1.0 0.634259 0.6052949999999999 0.808738 1.0000\n Cl Cl8 1.0 0.6052950000000004 0.634259 0.308738 1.0000\n O O1 1.0 0.16922100000000004 0.884435 0.48623299999999997 1.0000\n O O2 1.0 0.82286 0.526546 0.169668 1.0000\n O O3 1.0 0.526546 0.8228599999999999 0.6696679999999999 1.0000\n O O4 1.0 0.0890189999999999 0.4073549999999999 0.644804 1.0000\n O O5 1.0 0.906928 0.62111 0.6111259999999998 1.0000\n O O6 1.0 0.17714000000000005 0.47345400000000004 0.830332 1.0000\n O O7 1.0 0.8669760000000003 0.13302400000000006 0.7499999999999998 1.0000\n O O8 1.0 0.8557450000000002 0.14425500000000002 0.25 1.0000\n O O9 1.0 0.35636 0.6436400000000001 0.25 1.0000\n O O10 1.0 0.12646099999999996 0.630987 0.680631 1.0000\n O O11 1.0 0.14425500000000008 0.855745 0.7499999999999998 1.0000\n O O12 1.0 0.11556500000000004 0.830779 0.013766999999999998 1.0000\n O O13 1.0 0.62111 0.9069280000000001 0.11112599999999997 1.0000\n O O14 1.0 0.407355 0.08901900000000003 0.14480399999999996 1.0000\n O O15 1.0 0.37889000000000006 0.09307200000000007 0.888874 1.0000\n O O16 1.0 0.6436400000000004 0.35636 0.7499999999999998 1.0000\n O O17 1.0 0.392225 0.11722499999999998 0.619825 1.0000\n O O18 1.0 0.11722499999999995 0.392225 0.119825 1.0000\n O O19 1.0 0.882775 0.607775 0.8801749999999999 1.0000\n O O20 1.0 0.340154 0.633573 0.545947 1.0000\n O O21 1.0 0.873539 0.369013 0.31936899999999996 1.0000\n O O22 1.0 0.8844350000000001 0.16922100000000004 0.986233 1.0000\n O O23 1.0 0.9109810000000002 0.592645 0.35519599999999996 1.0000\n O O24 1.0 0.09307200000000006 0.37889 0.388874 1.0000\n O O25 1.0 0.36901300000000004 0.873539 0.819369 1.0000\n O O26 1.0 0.5926449999999999 0.9109809999999999 0.855196 1.0000\n O O27 1.0 0.633573 0.340154 0.045948 1.0000\n O O28 1.0 0.6309870000000002 0.12646100000000005 0.18063099999999999 1.0000\n O O29 1.0 0.8307790000000002 0.11556500000000001 0.513767 1.0000\n O O30 1.0 0.659846 0.366427 0.454053 1.0000\n O O31 1.0 0.3664270000000004 0.6598460000000004 0.9540529999999998 1.0000\n O O32 1.0 0.1330240000000002 0.8669760000000002 0.25 1.0000\n O O33 1.0 0.6077750000000001 0.8827750000000002 0.38017499999999993 1.0000\n O O34 1.0 0.4734540000000001 0.17714000000000002 0.330332 1.0000\n I I1 1.0 0.53926732 0.23023846999999997 0.565264541 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2196d707-30ba-4eca-9418-8593cc80e3a0", "mp_id": "mp-10834", "action_prompt": "Insert a Pr atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.00 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Nd4Cu2S8\n_chemical_formula_sum \"Rb2 Nd4 Cu2 S8\"\n_cell_length_a 7.34774261\n_cell_length_b 7.34774261\n_cell_length_c 14.03353693\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.70587414\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.10562678999999965 0.8943732099999997 0.25 1.0000\n Rb Rb2 1.0 0.89437321 0.10562678999999996 0.7500000000000001 1.0000\n Nd Nd1 1.0 0.63461824 0.36538176 0.93863587 1.0000\n Nd Nd2 1.0 0.36538176 0.63461824 0.43863587 1.0000\n Nd Nd3 1.0 0.63461824 0.36538176 0.56136413 1.0000\n Nd Nd4 1.0 0.36538176 0.63461824 0.06136413000000002 1.0000\n Cu Cu1 1.0 0.1648694400000002 0.83513056 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.8351305600000003 0.16486944 0.25 1.0000\n S S1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S2 1.0 0.0 0.0 0.0 1.0000\n S S3 1.0 0.4239263799999997 0.5760736199999996 0.25 1.0000\n S S4 1.0 0.5760736199999998 0.4239263799999998 0.7500000000000001 1.0000\n S S5 1.0 0.7396465700000002 0.26035342999999994 0.38630599 1.0000\n S S6 1.0 0.2603534299999996 0.7396465699999997 0.88630599 1.0000\n S S7 1.0 0.2603534299999996 0.7396465699999997 0.61369401 1.0000\n S S8 1.0 0.7396465700000002 0.26035342999999994 0.11369401 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Nd4Cu2S8Pr\n_chemical_formula_sum \"Rb2 Nd4 Cu2 S8 Pr1\"\n_cell_length_a 7.34774261\n_cell_length_b 7.34774261\n_cell_length_c 14.03353693\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.70587414\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.10562678999999965 0.8943732099999997 0.25 1.0000\n Rb Rb2 1.0 0.89437321 0.10562678999999996 0.7500000000000001 1.0000\n Nd Nd1 1.0 0.63461824 0.36538176 0.93863587 1.0000\n Nd Nd2 1.0 0.36538176 0.63461824 0.43863587 1.0000\n Nd Nd3 1.0 0.63461824 0.36538176 0.56136413 1.0000\n Nd Nd4 1.0 0.36538176 0.63461824 0.06136413000000002 1.0000\n Cu Cu1 1.0 0.1648694400000002 0.83513056 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.8351305600000003 0.16486944 0.25 1.0000\n S S1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S2 1.0 0.0 0.0 0.0 1.0000\n S S3 1.0 0.4239263799999997 0.5760736199999996 0.25 1.0000\n S S4 1.0 0.5760736199999998 0.4239263799999998 0.7500000000000001 1.0000\n S S5 1.0 0.7396465700000002 0.26035342999999994 0.38630599 1.0000\n S S6 1.0 0.2603534299999996 0.7396465699999997 0.88630599 1.0000\n S S7 1.0 0.2603534299999996 0.7396465699999997 0.61369401 1.0000\n S S8 1.0 0.7396465700000002 0.26035342999999994 0.11369401 1.0000\n Pr Pr1 1.0 0.7528494786200001 0.24715052137999996 0.7500000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86e834f3-1edf-4c41-a367-67c2984f4ba5", "mp_id": "mp-849436", "action_prompt": "Insert a Ac atom in the line between atoms at indices 12 and 27, and the inserted atom must be 3.41 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Fe8O16\n_chemical_formula_sum \"Na4 Fe8 O16\"\n_cell_length_a 4.87663805\n_cell_length_b 5.63360102\n_cell_length_c 11.44362409\n_cell_angle_alpha 90.00701889999999\n_cell_angle_beta 89.98528238\n_cell_angle_gamma 90.00346771\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.030922999999999992 0.750026 0.250113 1.0000\n Na Na2 1.0 0.359062 0.750161 0.749971 1.0000\n Na Na3 1.0 0.6408769999999999 0.249851 0.24991899999999997 1.0000\n Na Na4 1.0 0.969662 0.249974 0.7499269999999999 1.0000\n Fe Fe1 1.0 0.0036109999999999996 0.249909 0.003551 1.0000\n Fe Fe2 1.0 0.996402 0.750141 0.99618 1.0000\n Fe Fe3 1.0 0.003789 0.250003 0.496334 1.0000\n Fe Fe4 1.0 0.9961199999999999 0.749998 0.5037459999999999 1.0000\n Fe Fe5 1.0 0.49977299999999997 0.49945699999999993 0.9998849999999998 1.0000\n Fe Fe6 1.0 0.49981099999999995 0.000469 0.999877 1.0000\n Fe Fe7 1.0 0.499845 0.999911 0.500078 1.0000\n Fe Fe8 1.0 0.499843 0.500079 0.500083 1.0000\n O O1 1.0 0.16590999999999997 0.00087 0.590471 1.0000\n O O2 1.0 0.166108 0.0006049999999999997 0.9094399999999999 1.0000\n O O3 1.0 0.165917 0.499203 0.5904689999999999 1.0000\n O O4 1.0 0.166159 0.499532 0.9094349999999999 1.0000\n O O5 1.0 0.337938 0.24994799999999998 0.09060399999999999 1.0000\n O O6 1.0 0.337757 0.24996099999999996 0.409471 1.0000\n O O7 1.0 0.3282479999999999 0.7499829999999998 0.086491 1.0000\n O O8 1.0 0.32851 0.749961 0.4137239999999999 1.0000\n O O9 1.0 0.671533 0.250034 0.586535 1.0000\n O O10 1.0 0.6716409999999999 0.24995999999999996 0.9135209999999998 1.0000\n O O11 1.0 0.662275 0.750038 0.589832 1.0000\n O O12 1.0 0.6624799999999998 0.7499909999999999 0.910048 1.0000\n O O13 1.0 0.834086 0.998518 0.40950099999999995 1.0000\n O O14 1.0 0.834078 0.501399 0.4095 1.0000\n O O15 1.0 0.833851 0.998345 0.09064599999999998 1.0000\n O O16 1.0 0.83379 0.501671 0.09065 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Fe8O16Ac\n_chemical_formula_sum \"Na4 Fe8 O16 Ac1\"\n_cell_length_a 4.87663805\n_cell_length_b 5.63360102\n_cell_length_c 11.44362409\n_cell_angle_alpha 90.00701889999999\n_cell_angle_beta 89.98528238\n_cell_angle_gamma 90.00346771\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.030922999999999992 0.750026 0.250113 1.0000\n Na Na2 1.0 0.359062 0.750161 0.749971 1.0000\n Na Na3 1.0 0.6408769999999999 0.249851 0.24991899999999997 1.0000\n Na Na4 1.0 0.969662 0.249974 0.7499269999999999 1.0000\n Fe Fe1 1.0 0.0036109999999999996 0.249909 0.003551 1.0000\n Fe Fe2 1.0 0.996402 0.750141 0.99618 1.0000\n Fe Fe3 1.0 0.003789 0.250003 0.496334 1.0000\n Fe Fe4 1.0 0.9961199999999999 0.749998 0.5037459999999999 1.0000\n Fe Fe5 1.0 0.49977299999999997 0.49945699999999993 0.9998849999999998 1.0000\n Fe Fe6 1.0 0.49981099999999995 0.000469 0.999877 1.0000\n Fe Fe7 1.0 0.499845 0.999911 0.500078 1.0000\n Fe Fe8 1.0 0.499843 0.500079 0.500083 1.0000\n O O1 1.0 0.16590999999999997 0.00087 0.590471 1.0000\n O O2 1.0 0.166108 0.0006049999999999997 0.9094399999999999 1.0000\n O O3 1.0 0.165917 0.499203 0.5904689999999999 1.0000\n O O4 1.0 0.166159 0.499532 0.9094349999999999 1.0000\n O O5 1.0 0.337938 0.24994799999999998 0.09060399999999999 1.0000\n O O6 1.0 0.337757 0.24996099999999996 0.409471 1.0000\n O O7 1.0 0.3282479999999999 0.7499829999999998 0.086491 1.0000\n O O8 1.0 0.32851 0.749961 0.4137239999999999 1.0000\n O O9 1.0 0.671533 0.250034 0.586535 1.0000\n O O10 1.0 0.6716409999999999 0.24995999999999996 0.9135209999999998 1.0000\n O O11 1.0 0.662275 0.750038 0.589832 1.0000\n O O12 1.0 0.6624799999999998 0.7499909999999999 0.910048 1.0000\n O O13 1.0 0.834086 0.998518 0.40950099999999995 1.0000\n O O14 1.0 0.834078 0.501399 0.4095 1.0000\n O O15 1.0 0.833851 0.998345 0.09064599999999998 1.0000\n O O16 1.0 0.83379 0.501671 0.09065 1.0000\n Ac Ac1 1.0 0.48382088000000006 0.23925127599999993 0.352556204 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c0413be-462a-44b3-8398-130bcedfe812", "mp_id": "mp-1306534", "action_prompt": "Insert a He atom in the line between atoms at indices 9 and 10, and the inserted atom must be 0.75 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2Cr4O8\n_chemical_formula_sum \"V2 Cr4 O8\"\n_cell_length_a 6.07895869\n_cell_length_b 6.08379871\n_cell_length_c 6.12704615\n_cell_angle_alpha 59.93071830000001\n_cell_angle_beta 119.20253117000001\n_cell_angle_gamma 120.35283402999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.11480600000000003 0.3645149999999999 0.365426 1.0000\n V V2 1.0 0.8800950000000002 0.631196 0.627427 1.0000\n Cr Cr1 1.0 0.5004679999999999 0.9998649999999999 0.501497 1.0000\n Cr Cr2 1.0 0.997465 0.998275 0.999244 1.0000\n Cr Cr3 1.0 0.50062 0.5044830000000001 0.9965679999999999 1.0000\n Cr Cr4 1.0 0.5000160000000003 0.998553 0.998787 1.0000\n O O1 1.0 0.261145 0.24618899999999996 0.77217 1.0000\n O O2 1.0 0.7700460000000001 0.229414 0.802677 1.0000\n O O3 1.0 0.25722100000000003 0.23809200000000005 0.237111 1.0000\n O O4 1.0 0.718386 0.243088 0.23272 1.0000\n O O5 1.0 0.291123 0.760299 0.772806 1.0000\n O O6 1.0 0.742323 0.767012 0.766572 1.0000\n O O7 1.0 0.23095100000000005 0.7536130000000001 0.21276 1.0000\n O O8 1.0 0.735334 0.7654070000000001 0.214234 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2Cr4O8He\n_chemical_formula_sum \"V2 Cr4 O8 He1\"\n_cell_length_a 6.07895869\n_cell_length_b 6.08379871\n_cell_length_c 6.12704615\n_cell_angle_alpha 59.93071830000001\n_cell_angle_beta 119.20253117000001\n_cell_angle_gamma 120.35283402999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.11480600000000003 0.3645149999999999 0.365426 1.0000\n V V2 1.0 0.8800950000000002 0.631196 0.627427 1.0000\n Cr Cr1 1.0 0.5004679999999999 0.9998649999999999 0.501497 1.0000\n Cr Cr2 1.0 0.997465 0.998275 0.999244 1.0000\n Cr Cr3 1.0 0.50062 0.5044830000000001 0.9965679999999999 1.0000\n Cr Cr4 1.0 0.5000160000000003 0.998553 0.998787 1.0000\n O O1 1.0 0.261145 0.24618899999999996 0.77217 1.0000\n O O2 1.0 0.7700460000000001 0.229414 0.802677 1.0000\n O O3 1.0 0.25722100000000003 0.23809200000000005 0.237111 1.0000\n O O4 1.0 0.718386 0.243088 0.23272 1.0000\n O O5 1.0 0.291123 0.760299 0.772806 1.0000\n O O6 1.0 0.742323 0.767012 0.766572 1.0000\n O O7 1.0 0.23095100000000005 0.7536130000000001 0.21276 1.0000\n O O8 1.0 0.735334 0.7654070000000001 0.214234 1.0000\n He He1 1.0 0.674805174 0.29584352199999997 0.287808772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1abdc016-717d-4db1-93ab-add614cd26e5", "mp_id": "mp-1106190", "action_prompt": "Insert a Tc atom in the line between atoms at indices 4 and 11, and the inserted atom must be 3.64 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Ga12Ni\n_chemical_formula_sum \"Er4 Ga12 Ni1\"\n_cell_length_a 7.31613481\n_cell_length_b 7.31613481\n_cell_length_c 7.31613481\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Er Er2 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Er Er3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Er Er4 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.49999999999999983 0.7499999999999996 0.25 1.0000\n Ga Ga2 1.0 0.7499999999999999 0.4999999999999998 0.25 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.7499999999999997 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.24999999999999994 0.4999999999999998 0.75 1.0000\n Ga Ga5 1.0 0.49999999999999994 0.24999999999999992 0.75 1.0000\n Ga Ga6 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Ga Ga7 1.0 4.5524982253238023e-17 0.28778595999999995 0.28778596 1.0000\n Ga Ga8 1.0 0.71221404 6.438204732753961e-17 0.7122140400000001 1.0000\n Ga Ga9 1.0 0.71221404 0.7122140399999997 0.0 1.0000\n Ga Ga10 1.0 0.0 0.7122140399999997 0.7122140400000001 1.0000\n Ga Ga11 1.0 0.28778596 0.0 0.28778596 1.0000\n Ga Ga12 1.0 0.28778596 0.28778595999999995 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Ga12NiTc\n_chemical_formula_sum \"Er4 Ga12 Ni1 Tc1\"\n_cell_length_a 7.31613481\n_cell_length_b 7.31613481\n_cell_length_c 7.31613481\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Er Er2 1.0 0.9999999999999998 0.4999999999999998 0.0 1.0000\n Er Er3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Er Er4 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.49999999999999983 0.7499999999999996 0.25 1.0000\n Ga Ga2 1.0 0.7499999999999999 0.4999999999999998 0.25 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.7499999999999997 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.24999999999999994 0.4999999999999998 0.75 1.0000\n Ga Ga5 1.0 0.49999999999999994 0.24999999999999992 0.75 1.0000\n Ga Ga6 1.0 0.75 0.24999999999999992 0.49999999999999994 1.0000\n Ga Ga7 1.0 4.5524982253238023e-17 0.28778595999999995 0.28778596 1.0000\n Ga Ga8 1.0 0.71221404 6.438204732753961e-17 0.7122140400000001 1.0000\n Ga Ga9 1.0 0.71221404 0.7122140399999997 0.0 1.0000\n Ga Ga10 1.0 0.0 0.7122140399999997 0.7122140400000001 1.0000\n Ga Ga11 1.0 0.28778596 0.0 0.28778596 1.0000\n Ga Ga12 1.0 0.28778596 0.28778595999999995 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Tc Tc1 1.0 0.6010138830399999 0.39299999999999985 0.47001388303999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff8183ae-0e1f-4f97-8ff4-b7a1c81c1c47", "mp_id": "mp-1027627", "action_prompt": "Insert a Cm atom in the line between atoms at indices 5 and 0, and the inserted atom must be 2.24 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo4Se2S4\n_chemical_formula_sum \"Te2 Mo4 Se2 S4\"\n_cell_length_a 3.30911865\n_cell_length_b 3.30911865\n_cell_length_c 37.58381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083789999999999 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606768 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09391699999999999 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469622 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.281807 1.0000\n Mo Mo4 1.0 0.666667 0.333333 0.6575999999999999 1.0000\n Se Se1 1.0 0.666667 0.333333 0.424988 1.0000\n Se Se2 1.0 0.666667 0.333333 0.514236 1.0000\n S S1 1.0 0.333333 0.666667 0.322483 1.0000\n S S2 1.0 0.666667 0.333333 0.05324399999999999 1.0000\n S S3 1.0 0.666667 0.333333 0.13461 1.0000\n S S4 1.0 0.333333 0.666667 0.24109399999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo4Se2S4Cm\n_chemical_formula_sum \"Te2 Mo4 Se2 S4 Cm1\"\n_cell_length_a 3.30911865\n_cell_length_b 3.30911865\n_cell_length_c 37.58381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001295\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083789999999999 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606768 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09391699999999999 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469622 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.281807 1.0000\n Mo Mo4 1.0 0.666667 0.333333 0.6575999999999999 1.0000\n Se Se1 1.0 0.666667 0.333333 0.424988 1.0000\n Se Se2 1.0 0.666667 0.333333 0.514236 1.0000\n S S1 1.0 0.333333 0.666667 0.322483 1.0000\n S S2 1.0 0.666667 0.333333 0.05324399999999999 1.0000\n S S3 1.0 0.666667 0.333333 0.13461 1.0000\n S S4 1.0 0.333333 0.666667 0.24109399999999997 1.0000\n Cm Cm1 1.0 0.39033311400000004 0.609666886 0.6996957909999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72c851e2-ce41-4f21-85f9-eb4f82805fbf", "mp_id": "mp-695175", "action_prompt": "Insert a Np atom in the line between atoms at indices 33 and 61, and the inserted atom must be 10.25 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3Sr14Nd3Ti20O60\n_chemical_formula_sum \"Na3 Sr14 Nd3 Ti20 O60\"\n_cell_length_a 5.53353707\n_cell_length_b 5.533537070000001\n_cell_length_c 39.484861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02449801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.4999999999999999 0.05168899999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.149713 1.0000\n Na Na3 1.0 0.49999999999999994 0.4999999999999999 0.247007 1.0000\n Sr Sr1 1.0 0.0 0.0 0.24820099999999998 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.4999999999999999 0.348361 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4500779999999999 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.4999999999999999 0.550216 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.4999999999999999 0.45056899999999994 1.0000\n Sr Sr6 1.0 0.0 0.0 0.650342 1.0000\n Sr Sr7 1.0 0.0 0.0 0.550141 1.0000\n Sr Sr8 1.0 0.49999999999999994 0.4999999999999999 0.750536 1.0000\n Sr Sr9 1.0 0.49999999999999994 0.4999999999999999 0.650343 1.0000\n Sr Sr10 1.0 0.0 0.0 0.850866 1.0000\n Sr Sr11 1.0 0.0 0.0 0.750522 1.0000\n Sr Sr12 1.0 0.49999999999999994 0.4999999999999999 0.9514639999999999 1.0000\n Sr Sr13 1.0 0.49999999999999994 0.4999999999999999 0.850932 1.0000\n Sr Sr14 1.0 0.0 0.0 0.951245 1.0000\n Nd Nd1 1.0 0.0 0.0 0.050748 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.15138999999999997 1.0000\n Nd Nd3 1.0 0.0 0.0 0.347916 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.199299 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.101057 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.297494 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.199299 1.0000\n Ti Ti5 1.0 0.49999999999999994 0.0 0.101057 1.0000\n Ti Ti6 1.0 0.0 0.4999999999999999 0.399496 1.0000\n Ti Ti7 1.0 0.0 0.4999999999999999 0.297494 1.0000\n Ti Ti8 1.0 0.49999999999999994 0.0 0.500376 1.0000\n Ti Ti9 1.0 0.49999999999999994 0.0 0.399496 1.0000\n Ti Ti10 1.0 0.0 0.4999999999999999 0.600752 1.0000\n Ti Ti11 1.0 0.0 0.4999999999999999 0.500376 1.0000\n Ti Ti12 1.0 0.49999999999999994 0.0 0.7009229999999999 1.0000\n Ti Ti13 1.0 0.49999999999999994 0.0 0.600752 1.0000\n Ti Ti14 1.0 0.0 0.4999999999999999 0.801223 1.0000\n Ti Ti15 1.0 0.0 0.4999999999999999 0.7009229999999999 1.0000\n Ti Ti16 1.0 0.49999999999999994 0.0 0.901755 1.0000\n Ti Ti17 1.0 0.49999999999999994 0.0 0.801223 1.0000\n Ti Ti18 1.0 0.0 0.4999999999999999 0.002538 1.0000\n Ti Ti19 1.0 0.0 0.4999999999999999 0.901755 1.0000\n Ti Ti20 1.0 0.49999999999999994 0.0 0.002538 1.0000\n O O1 1.0 0.49999999999999994 0.0 0.050642 1.0000\n O O2 1.0 0.802706 0.19729399999999994 0.097987 1.0000\n O O3 1.0 0.303076 0.303076 0.102038 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.149314 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.050642 1.0000\n O O6 1.0 0.286451 0.713549 0.19757299999999997 1.0000\n O O7 1.0 0.696924 0.696924 0.102038 1.0000\n O O8 1.0 0.7782029999999999 0.7782029999999999 0.198548 1.0000\n O O9 1.0 0.197294 0.802706 0.097987 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.24967899999999998 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.149314 1.0000\n O O12 1.0 0.783376 0.216624 0.301946 1.0000\n O O13 1.0 0.22179700000000002 0.22179699999999997 0.198548 1.0000\n O O14 1.0 0.269218 0.269218 0.301038 1.0000\n O O15 1.0 0.713549 0.286451 0.19757299999999997 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.349823 1.0000\n O O17 1.0 0.0 0.4999999999999999 0.24967899999999998 1.0000\n O O18 1.0 0.284178 0.715822 0.39927 1.0000\n O O19 1.0 0.730782 0.7307819999999999 0.301038 1.0000\n O O20 1.0 0.7919820000000001 0.7919819999999999 0.397404 1.0000\n O O21 1.0 0.21662400000000004 0.783376 0.301946 1.0000\n O O22 1.0 0.49999999999999994 0.0 0.4488329999999999 1.0000\n O O23 1.0 0.49999999999999994 0.0 0.349823 1.0000\n O O24 1.0 0.7708149999999999 0.229185 0.499318 1.0000\n O O25 1.0 0.208018 0.208018 0.397404 1.0000\n O O26 1.0 0.270926 0.270926 0.499202 1.0000\n O O27 1.0 0.715822 0.284178 0.39927 1.0000\n O O28 1.0 0.0 0.4999999999999999 0.549221 1.0000\n O O29 1.0 0.0 0.4999999999999999 0.4488329999999999 1.0000\n O O30 1.0 0.270759 0.729241 0.599502 1.0000\n O O31 1.0 0.729074 0.729074 0.499202 1.0000\n O O32 1.0 0.7707219999999999 0.7707219999999998 0.599481 1.0000\n O O33 1.0 0.229185 0.7708149999999999 0.499318 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.649498 1.0000\n O O35 1.0 0.49999999999999994 0.0 0.549221 1.0000\n O O36 1.0 0.770847 0.229153 0.699675 1.0000\n O O37 1.0 0.229278 0.229278 0.599481 1.0000\n O O38 1.0 0.270825 0.270825 0.69968 1.0000\n O O39 1.0 0.729241 0.270759 0.599502 1.0000\n O O40 1.0 0.0 0.4999999999999999 0.749732 1.0000\n O O41 1.0 0.0 0.4999999999999999 0.649498 1.0000\n O O42 1.0 0.270884 0.7291159999999999 0.799878 1.0000\n O O43 1.0 0.729175 0.7291749999999999 0.69968 1.0000\n O O44 1.0 0.770863 0.770863 0.799906 1.0000\n O O45 1.0 0.229153 0.770847 0.699675 1.0000\n O O46 1.0 0.49999999999999994 0.0 0.850089 1.0000\n O O47 1.0 0.49999999999999994 0.0 0.749732 1.0000\n O O48 1.0 0.771193 0.228807 0.900263 1.0000\n O O49 1.0 0.229137 0.229137 0.799906 1.0000\n O O50 1.0 0.271341 0.271341 0.9005969999999999 1.0000\n O O51 1.0 0.729116 0.27088399999999996 0.799878 1.0000\n O O52 1.0 0.0 0.4999999999999999 0.950732 1.0000\n O O53 1.0 0.0 0.4999999999999999 0.850089 1.0000\n O O54 1.0 0.278958 0.721042 0.000529 1.0000\n O O55 1.0 0.728659 0.728659 0.9005969999999999 1.0000\n O O56 1.0 0.791235 0.791235 0.002538 1.0000\n O O57 1.0 0.228807 0.771193 0.900263 1.0000\n O O58 1.0 0.49999999999999994 0.0 0.950732 1.0000\n O O59 1.0 0.20876499999999998 0.208765 0.002538 1.0000\n O O60 1.0 0.721042 0.278958 0.000529 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3Sr14Nd3Ti20O60Np\n_chemical_formula_sum \"Na3 Sr14 Nd3 Ti20 O60 Np1\"\n_cell_length_a 5.53353707\n_cell_length_b 5.533537070000001\n_cell_length_c 39.484861\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02449801\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.49999999999999994 0.4999999999999999 0.05168899999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.149713 1.0000\n Na Na3 1.0 0.49999999999999994 0.4999999999999999 0.247007 1.0000\n Sr Sr1 1.0 0.0 0.0 0.24820099999999998 1.0000\n Sr Sr2 1.0 0.49999999999999994 0.4999999999999999 0.348361 1.0000\n Sr Sr3 1.0 0.0 0.0 0.4500779999999999 1.0000\n Sr Sr4 1.0 0.49999999999999994 0.4999999999999999 0.550216 1.0000\n Sr Sr5 1.0 0.49999999999999994 0.4999999999999999 0.45056899999999994 1.0000\n Sr Sr6 1.0 0.0 0.0 0.650342 1.0000\n Sr Sr7 1.0 0.0 0.0 0.550141 1.0000\n Sr Sr8 1.0 0.49999999999999994 0.4999999999999999 0.750536 1.0000\n Sr Sr9 1.0 0.49999999999999994 0.4999999999999999 0.650343 1.0000\n Sr Sr10 1.0 0.0 0.0 0.850866 1.0000\n Sr Sr11 1.0 0.0 0.0 0.750522 1.0000\n Sr Sr12 1.0 0.49999999999999994 0.4999999999999999 0.9514639999999999 1.0000\n Sr Sr13 1.0 0.49999999999999994 0.4999999999999999 0.850932 1.0000\n Sr Sr14 1.0 0.0 0.0 0.951245 1.0000\n Nd Nd1 1.0 0.0 0.0 0.050748 1.0000\n Nd Nd2 1.0 0.49999999999999994 0.4999999999999999 0.15138999999999997 1.0000\n Nd Nd3 1.0 0.0 0.0 0.347916 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.199299 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.101057 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.297494 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.199299 1.0000\n Ti Ti5 1.0 0.49999999999999994 0.0 0.101057 1.0000\n Ti Ti6 1.0 0.0 0.4999999999999999 0.399496 1.0000\n Ti Ti7 1.0 0.0 0.4999999999999999 0.297494 1.0000\n Ti Ti8 1.0 0.49999999999999994 0.0 0.500376 1.0000\n Ti Ti9 1.0 0.49999999999999994 0.0 0.399496 1.0000\n Ti Ti10 1.0 0.0 0.4999999999999999 0.600752 1.0000\n Ti Ti11 1.0 0.0 0.4999999999999999 0.500376 1.0000\n Ti Ti12 1.0 0.49999999999999994 0.0 0.7009229999999999 1.0000\n Ti Ti13 1.0 0.49999999999999994 0.0 0.600752 1.0000\n Ti Ti14 1.0 0.0 0.4999999999999999 0.801223 1.0000\n Ti Ti15 1.0 0.0 0.4999999999999999 0.7009229999999999 1.0000\n Ti Ti16 1.0 0.49999999999999994 0.0 0.901755 1.0000\n Ti Ti17 1.0 0.49999999999999994 0.0 0.801223 1.0000\n Ti Ti18 1.0 0.0 0.4999999999999999 0.002538 1.0000\n Ti Ti19 1.0 0.0 0.4999999999999999 0.901755 1.0000\n Ti Ti20 1.0 0.49999999999999994 0.0 0.002538 1.0000\n O O1 1.0 0.49999999999999994 0.0 0.050642 1.0000\n O O2 1.0 0.802706 0.19729399999999994 0.097987 1.0000\n O O3 1.0 0.303076 0.303076 0.102038 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.149314 1.0000\n O O5 1.0 0.0 0.4999999999999999 0.050642 1.0000\n O O6 1.0 0.286451 0.713549 0.19757299999999997 1.0000\n O O7 1.0 0.696924 0.696924 0.102038 1.0000\n O O8 1.0 0.7782029999999999 0.7782029999999999 0.198548 1.0000\n O O9 1.0 0.197294 0.802706 0.097987 1.0000\n O O10 1.0 0.49999999999999994 0.0 0.24967899999999998 1.0000\n O O11 1.0 0.49999999999999994 0.0 0.149314 1.0000\n O O12 1.0 0.783376 0.216624 0.301946 1.0000\n O O13 1.0 0.22179700000000002 0.22179699999999997 0.198548 1.0000\n O O14 1.0 0.269218 0.269218 0.301038 1.0000\n O O15 1.0 0.713549 0.286451 0.19757299999999997 1.0000\n O O16 1.0 0.0 0.4999999999999999 0.349823 1.0000\n O O17 1.0 0.0 0.4999999999999999 0.24967899999999998 1.0000\n O O18 1.0 0.284178 0.715822 0.39927 1.0000\n O O19 1.0 0.730782 0.7307819999999999 0.301038 1.0000\n O O20 1.0 0.7919820000000001 0.7919819999999999 0.397404 1.0000\n O O21 1.0 0.21662400000000004 0.783376 0.301946 1.0000\n O O22 1.0 0.49999999999999994 0.0 0.4488329999999999 1.0000\n O O23 1.0 0.49999999999999994 0.0 0.349823 1.0000\n O O24 1.0 0.7708149999999999 0.229185 0.499318 1.0000\n O O25 1.0 0.208018 0.208018 0.397404 1.0000\n O O26 1.0 0.270926 0.270926 0.499202 1.0000\n O O27 1.0 0.715822 0.284178 0.39927 1.0000\n O O28 1.0 0.0 0.4999999999999999 0.549221 1.0000\n O O29 1.0 0.0 0.4999999999999999 0.4488329999999999 1.0000\n O O30 1.0 0.270759 0.729241 0.599502 1.0000\n O O31 1.0 0.729074 0.729074 0.499202 1.0000\n O O32 1.0 0.7707219999999999 0.7707219999999998 0.599481 1.0000\n O O33 1.0 0.229185 0.7708149999999999 0.499318 1.0000\n O O34 1.0 0.49999999999999994 0.0 0.649498 1.0000\n O O35 1.0 0.49999999999999994 0.0 0.549221 1.0000\n O O36 1.0 0.770847 0.229153 0.699675 1.0000\n O O37 1.0 0.229278 0.229278 0.599481 1.0000\n O O38 1.0 0.270825 0.270825 0.69968 1.0000\n O O39 1.0 0.729241 0.270759 0.599502 1.0000\n O O40 1.0 0.0 0.4999999999999999 0.749732 1.0000\n O O41 1.0 0.0 0.4999999999999999 0.649498 1.0000\n O O42 1.0 0.270884 0.7291159999999999 0.799878 1.0000\n O O43 1.0 0.729175 0.7291749999999999 0.69968 1.0000\n O O44 1.0 0.770863 0.770863 0.799906 1.0000\n O O45 1.0 0.229153 0.770847 0.699675 1.0000\n O O46 1.0 0.49999999999999994 0.0 0.850089 1.0000\n O O47 1.0 0.49999999999999994 0.0 0.749732 1.0000\n O O48 1.0 0.771193 0.228807 0.900263 1.0000\n O O49 1.0 0.229137 0.229137 0.799906 1.0000\n O O50 1.0 0.271341 0.271341 0.9005969999999999 1.0000\n O O51 1.0 0.729116 0.27088399999999996 0.799878 1.0000\n O O52 1.0 0.0 0.4999999999999999 0.950732 1.0000\n O O53 1.0 0.0 0.4999999999999999 0.850089 1.0000\n O O54 1.0 0.278958 0.721042 0.000529 1.0000\n O O55 1.0 0.728659 0.728659 0.9005969999999999 1.0000\n O O56 1.0 0.791235 0.791235 0.002538 1.0000\n O O57 1.0 0.228807 0.771193 0.900263 1.0000\n O O58 1.0 0.49999999999999994 0.0 0.950732 1.0000\n O O59 1.0 0.20876499999999998 0.208765 0.002538 1.0000\n O O60 1.0 0.721042 0.278958 0.000529 1.0000\n Np Np1 1.0 0.3544999999999999 0.1455 0.5513784899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5fff5fbe-cdcf-4ca8-b9fc-92a319cc2c3b", "mp_id": "mp-770527", "action_prompt": "Insert a Pt atom in the line between atoms at indices 9 and 5, and the inserted atom must be 4.75 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn8O18\n_chemical_formula_sum \"Li4 Mn8 O18\"\n_cell_length_a 4.93901349\n_cell_length_b 4.93901349\n_cell_length_c 13.586927\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.6482289999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.851771 1.0000\n Li Li3 1.0 0.0 0.0 0.148229 1.0000\n Li Li4 1.0 0.0 0.0 0.351771 1.0000\n Mn Mn1 1.0 0.33333300000000005 0.666667 0.514687 1.0000\n Mn Mn2 1.0 0.33333300000000005 0.666667 0.815477 1.0000\n Mn Mn3 1.0 0.33333300000000005 0.666667 0.315477 1.0000\n Mn Mn4 1.0 0.33333300000000005 0.666667 0.014687 1.0000\n Mn Mn5 1.0 0.6666670000000001 0.333333 0.6845229999999999 1.0000\n Mn Mn6 1.0 0.6666670000000001 0.333333 0.184523 1.0000\n Mn Mn7 1.0 0.6666670000000001 0.333333 0.9853129999999999 1.0000\n Mn Mn8 1.0 0.6666670000000001 0.333333 0.485313 1.0000\n O O1 1.0 0.0 0.668845 0.25 1.0000\n O O2 1.0 0.031062999999999986 0.656584 0.920199 1.0000\n O O3 1.0 0.343416 0.968937 0.4201989999999999 1.0000\n O O4 1.0 0.031062999999999986 0.374479 0.4201989999999999 1.0000\n O O5 1.0 0.0 0.331155 0.7499999999999999 1.0000\n O O6 1.0 0.331155 0.331155 0.25 1.0000\n O O7 1.0 0.343416 0.374479 0.920199 1.0000\n O O8 1.0 0.625521 0.968937 0.920199 1.0000\n O O9 1.0 0.37447900000000006 0.343416 0.579801 1.0000\n O O10 1.0 0.331155 0.0 0.7499999999999999 1.0000\n O O11 1.0 0.625521 0.656584 0.4201989999999999 1.0000\n O O12 1.0 0.37447900000000006 0.031062999999999997 0.07980099999999997 1.0000\n O O13 1.0 0.656584 0.625521 0.07980099999999997 1.0000\n O O14 1.0 0.668845 0.668845 0.7499999999999999 1.0000\n O O15 1.0 0.9689370000000003 0.625521 0.579801 1.0000\n O O16 1.0 0.656584 0.031062999999999997 0.579801 1.0000\n O O17 1.0 0.668845 0.0 0.25 1.0000\n O O18 1.0 0.9689370000000003 0.343416 0.07980099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn8O18Pt\n_chemical_formula_sum \"Li4 Mn8 O18 Pt1\"\n_cell_length_a 4.93901349\n_cell_length_b 4.93901349\n_cell_length_c 13.586927\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.0 0.6482289999999999 1.0000\n Li Li2 1.0 0.0 0.0 0.851771 1.0000\n Li Li3 1.0 0.0 0.0 0.148229 1.0000\n Li Li4 1.0 0.0 0.0 0.351771 1.0000\n Mn Mn1 1.0 0.33333300000000005 0.666667 0.514687 1.0000\n Mn Mn2 1.0 0.33333300000000005 0.666667 0.815477 1.0000\n Mn Mn3 1.0 0.33333300000000005 0.666667 0.315477 1.0000\n Mn Mn4 1.0 0.33333300000000005 0.666667 0.014687 1.0000\n Mn Mn5 1.0 0.6666670000000001 0.333333 0.6845229999999999 1.0000\n Mn Mn6 1.0 0.6666670000000001 0.333333 0.184523 1.0000\n Mn Mn7 1.0 0.6666670000000001 0.333333 0.9853129999999999 1.0000\n Mn Mn8 1.0 0.6666670000000001 0.333333 0.485313 1.0000\n O O1 1.0 0.0 0.668845 0.25 1.0000\n O O2 1.0 0.031062999999999986 0.656584 0.920199 1.0000\n O O3 1.0 0.343416 0.968937 0.4201989999999999 1.0000\n O O4 1.0 0.031062999999999986 0.374479 0.4201989999999999 1.0000\n O O5 1.0 0.0 0.331155 0.7499999999999999 1.0000\n O O6 1.0 0.331155 0.331155 0.25 1.0000\n O O7 1.0 0.343416 0.374479 0.920199 1.0000\n O O8 1.0 0.625521 0.968937 0.920199 1.0000\n O O9 1.0 0.37447900000000006 0.343416 0.579801 1.0000\n O O10 1.0 0.331155 0.0 0.7499999999999999 1.0000\n O O11 1.0 0.625521 0.656584 0.4201989999999999 1.0000\n O O12 1.0 0.37447900000000006 0.031062999999999997 0.07980099999999997 1.0000\n O O13 1.0 0.656584 0.625521 0.07980099999999997 1.0000\n O O14 1.0 0.668845 0.668845 0.7499999999999999 1.0000\n O O15 1.0 0.9689370000000003 0.625521 0.579801 1.0000\n O O16 1.0 0.656584 0.031062999999999997 0.579801 1.0000\n O O17 1.0 0.668845 0.0 0.25 1.0000\n O O18 1.0 0.9689370000000003 0.343416 0.07980099999999997 1.0000\n Pt Pt1 1.0 0.4913333160000002 0.508666684 0.516404804 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e27a30a-0a1c-451a-a459-4f7c937c6b92", "mp_id": "mp-885434", "action_prompt": "Insert a Ho atom in the line between atoms at indices 2 and 13, and the inserted atom must be 0.72 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2Li4Fe2O6\n_chemical_formula_sum \"K2 Li4 Fe2 O6\"\n_cell_length_a 5.49476973\n_cell_length_b 5.49476973\n_cell_length_c 6.15100138\n_cell_angle_alpha 89.91165704999999\n_cell_angle_beta 89.91165704999999\n_cell_angle_gamma 73.42810532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313091 0.669656 0.746326 1.0000\n K K2 1.0 0.669656 0.313091 0.246326 1.0000\n Li Li1 1.0 0.22112499999999996 0.21597899999999998 0.49750999999999995 1.0000\n Li Li2 1.0 0.21597899999999995 0.22112499999999996 0.99751 1.0000\n Li Li3 1.0 0.760958 0.758315 0.501367 1.0000\n Li Li4 1.0 0.7583149999999997 0.7609579999999999 0.001367 1.0000\n Fe Fe1 1.0 0.8030789999999998 0.17476199999999997 0.74972 1.0000\n Fe Fe2 1.0 0.17476200000000006 0.8030789999999999 0.24972 1.0000\n O O1 1.0 0.9880939999999999 0.9890929999999999 0.998979 1.0000\n O O2 1.0 0.989093 0.9880939999999998 0.498979 1.0000\n O O3 1.0 0.505778 0.824332 0.254583 1.0000\n O O4 1.0 0.148503 0.47145399999999993 0.250547 1.0000\n O O5 1.0 0.471454 0.148503 0.750547 1.0000\n O O6 1.0 0.824332 0.505778 0.754583 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2Li4Fe2O6Ho\n_chemical_formula_sum \"K2 Li4 Fe2 O6 Ho1\"\n_cell_length_a 5.49476973\n_cell_length_b 5.49476973\n_cell_length_c 6.15100138\n_cell_angle_alpha 89.91165704999999\n_cell_angle_beta 89.91165704999999\n_cell_angle_gamma 73.42810532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.313091 0.669656 0.746326 1.0000\n K K2 1.0 0.669656 0.313091 0.246326 1.0000\n Li Li1 1.0 0.22112499999999996 0.21597899999999998 0.49750999999999995 1.0000\n Li Li2 1.0 0.21597899999999995 0.22112499999999996 0.99751 1.0000\n Li Li3 1.0 0.760958 0.758315 0.501367 1.0000\n Li Li4 1.0 0.7583149999999997 0.7609579999999999 0.001367 1.0000\n Fe Fe1 1.0 0.8030789999999998 0.17476199999999997 0.74972 1.0000\n Fe Fe2 1.0 0.17476200000000006 0.8030789999999999 0.24972 1.0000\n O O1 1.0 0.9880939999999999 0.9890929999999999 0.998979 1.0000\n O O2 1.0 0.989093 0.9880939999999998 0.498979 1.0000\n O O3 1.0 0.505778 0.824332 0.254583 1.0000\n O O4 1.0 0.148503 0.47145399999999993 0.250547 1.0000\n O O5 1.0 0.471454 0.148503 0.750547 1.0000\n O O6 1.0 0.824332 0.505778 0.754583 1.0000\n Ho Ho1 1.0 0.321257362 0.26408563399999996 0.540184118 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "982422fd-c244-49eb-a547-2550be3a1155", "mp_id": "mp-755181", "action_prompt": "Insert a La atom in the line between atoms at indices 2 and 6, and the inserted atom must be 0.50 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4O5F7\n_chemical_formula_sum \"V4 O5 F7\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4O5F7La\n_chemical_formula_sum \"V4 O5 F7 La1\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n La La1 1.0 0.31575613761000015 0.5805240546599999 0.7194907826700001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9b16f935-3c15-49ec-a676-6d66d1a1dacf", "mp_id": "mp-573073", "action_prompt": "Insert a Nh atom in the line between atoms at indices 16 and 51, and the inserted atom must be 5.58 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs14Cu12F38\n_chemical_formula_sum \"Cs14 Cu12 F38\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs14Cu12F38Nh\n_chemical_formula_sum \"Cs14 Cu12 F38 Nh1\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n Nh Nh1 1.0 0.34976759749999997 0.6927605125 0.6817963949999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "16377541-7ace-48db-a11c-7cc1d1e2ab28", "mp_id": "mp-1095343", "action_prompt": "Insert a Lr atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.41 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Mg6Si2\n_chemical_formula_sum \"Ca4 Mg6 Si2\"\n_cell_length_a 6.05656735\n_cell_length_b 6.05656735\n_cell_length_c 9.461633\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33333300000000005 0.6666670000000002 0.9411110000000001 1.0000\n Ca Ca2 1.0 0.6666670000000002 0.333333 0.058889 1.0000\n Ca Ca3 1.0 0.6666670000000002 0.333333 0.441111 1.0000\n Ca Ca4 1.0 0.33333300000000005 0.6666670000000002 0.558889 1.0000\n Mg Mg1 1.0 0.16507800000000006 0.8349220000000002 0.25 1.0000\n Mg Mg2 1.0 0.165078 0.330156 0.25 1.0000\n Mg Mg3 1.0 0.6698440000000001 0.8349220000000002 0.25 1.0000\n Mg Mg4 1.0 0.8349220000000002 0.165078 0.7500000000000002 1.0000\n Mg Mg5 1.0 0.8349220000000002 0.669844 0.7500000000000002 1.0000\n Mg Mg6 1.0 0.330156 0.165078 0.7500000000000002 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Mg6Si2Lr\n_chemical_formula_sum \"Ca4 Mg6 Si2 Lr1\"\n_cell_length_a 6.05656735\n_cell_length_b 6.05656735\n_cell_length_c 9.461633\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999293\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33333300000000005 0.6666670000000002 0.9411110000000001 1.0000\n Ca Ca2 1.0 0.6666670000000002 0.333333 0.058889 1.0000\n Ca Ca3 1.0 0.6666670000000002 0.333333 0.441111 1.0000\n Ca Ca4 1.0 0.33333300000000005 0.6666670000000002 0.558889 1.0000\n Mg Mg1 1.0 0.16507800000000006 0.8349220000000002 0.25 1.0000\n Mg Mg2 1.0 0.165078 0.330156 0.25 1.0000\n Mg Mg3 1.0 0.6698440000000001 0.8349220000000002 0.25 1.0000\n Mg Mg4 1.0 0.8349220000000002 0.165078 0.7500000000000002 1.0000\n Mg Mg5 1.0 0.8349220000000002 0.669844 0.7500000000000002 1.0000\n Mg Mg6 1.0 0.330156 0.165078 0.7500000000000002 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 0.0 0.0 0.0 1.0000\n Lr Lr1 1.0 0.16507800000000003 0.727406842 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bbb5384-abb6-4332-9fdc-c82288cfa7fb", "mp_id": "mp-861293", "action_prompt": "Insert a Cu atom in the line between atoms at indices 17 and 14, and the inserted atom must be 2.41 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Ni2O8F4\n_chemical_formula_sum \"Li16 Ni2 O8 F4\"\n_cell_length_a 5.43993172\n_cell_length_b 5.18163322\n_cell_length_c 10.51516735\n_cell_angle_alpha 79.76806078\n_cell_angle_beta 76.84242325\n_cell_angle_gamma 63.99654066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16104443000000002 0.75035936 0.6817176899999999 1.0000\n Li Li2 1.0 0.16825744999999998 0.61803407 0.31774833 1.0000\n Li Li3 1.0 0.11634979000000002 0.37036917 0.81174714 1.0000\n Li Li4 1.0 0.14169303999999996 0.2533088 0.47146411 1.0000\n Li Li5 1.0 0.23894879000000005 0.41358055 0.014447979999999997 1.0000\n Li Li6 1.0 0.23598071 0.98191828 0.17376757 1.0000\n Li Li7 1.0 0.46984429 0.07425059999999999 0.65443115 1.0000\n Li Li8 1.0 0.5484328299999998 0.33497888 0.17278717 1.0000\n Li Li9 1.0 0.45156716999999996 0.66502112 0.82721283 1.0000\n Li Li10 1.0 0.53015571 0.9257494 0.34556885 1.0000\n Li Li11 1.0 0.7640192899999999 0.01808171999999999 0.82623243 1.0000\n Li Li12 1.0 0.76105121 0.58641945 0.9855520199999998 1.0000\n Li Li13 1.0 0.85830696 0.7466912 0.52853589 1.0000\n Li Li14 1.0 0.8317425499999996 0.38196593000000006 0.68225167 1.0000\n Li Li15 1.0 0.8836502099999995 0.62963083 0.18825286 1.0000\n Li Li16 1.0 0.83895557 0.24964064000000002 0.31828230999999996 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.06868662999999989 0.70692787 0.88331524 1.0000\n O O2 1.0 0.21807529 0.67414324 0.12309622999999999 1.0000\n O O3 1.0 0.17785481999999994 0.43090062000000007 0.61313168 1.0000\n O O4 1.0 0.4760848999999999 0.2973279 0.37063784 1.0000\n O O5 1.0 0.5239151 0.7026721000000001 0.62936216 1.0000\n O O6 1.0 0.8221451799999998 0.56909938 0.38686831999999993 1.0000\n O O7 1.0 0.7819247099999999 0.32585676 0.87690377 1.0000\n O O8 1.0 0.93131337 0.29307213 0.11668476 1.0000\n F F1 1.0 0.42614238 0.033207070000000005 0.8443969499999999 1.0000\n F F2 1.0 0.15424447999999996 0.95790497 0.36339933 1.0000\n F F3 1.0 0.84575552 0.042095030000000005 0.63660067 1.0000\n F F4 1.0 0.5738576199999998 0.96679293 0.15560305 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Ni2O8F4Cu\n_chemical_formula_sum \"Li16 Ni2 O8 F4 Cu1\"\n_cell_length_a 5.43993172\n_cell_length_b 5.18163322\n_cell_length_c 10.51516735\n_cell_angle_alpha 79.76806078\n_cell_angle_beta 76.84242325\n_cell_angle_gamma 63.99654066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.16104443000000002 0.75035936 0.6817176899999999 1.0000\n Li Li2 1.0 0.16825744999999998 0.61803407 0.31774833 1.0000\n Li Li3 1.0 0.11634979000000002 0.37036917 0.81174714 1.0000\n Li Li4 1.0 0.14169303999999996 0.2533088 0.47146411 1.0000\n Li Li5 1.0 0.23894879000000005 0.41358055 0.014447979999999997 1.0000\n Li Li6 1.0 0.23598071 0.98191828 0.17376757 1.0000\n Li Li7 1.0 0.46984429 0.07425059999999999 0.65443115 1.0000\n Li Li8 1.0 0.5484328299999998 0.33497888 0.17278717 1.0000\n Li Li9 1.0 0.45156716999999996 0.66502112 0.82721283 1.0000\n Li Li10 1.0 0.53015571 0.9257494 0.34556885 1.0000\n Li Li11 1.0 0.7640192899999999 0.01808171999999999 0.82623243 1.0000\n Li Li12 1.0 0.76105121 0.58641945 0.9855520199999998 1.0000\n Li Li13 1.0 0.85830696 0.7466912 0.52853589 1.0000\n Li Li14 1.0 0.8317425499999996 0.38196593000000006 0.68225167 1.0000\n Li Li15 1.0 0.8836502099999995 0.62963083 0.18825286 1.0000\n Li Li16 1.0 0.83895557 0.24964064000000002 0.31828230999999996 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.5000000000000001 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.06868662999999989 0.70692787 0.88331524 1.0000\n O O2 1.0 0.21807529 0.67414324 0.12309622999999999 1.0000\n O O3 1.0 0.17785481999999994 0.43090062000000007 0.61313168 1.0000\n O O4 1.0 0.4760848999999999 0.2973279 0.37063784 1.0000\n O O5 1.0 0.5239151 0.7026721000000001 0.62936216 1.0000\n O O6 1.0 0.8221451799999998 0.56909938 0.38686831999999993 1.0000\n O O7 1.0 0.7819247099999999 0.32585676 0.87690377 1.0000\n O O8 1.0 0.93131337 0.29307213 0.11668476 1.0000\n F F1 1.0 0.42614238 0.033207070000000005 0.8443969499999999 1.0000\n F F2 1.0 0.15424447999999996 0.95790497 0.36339933 1.0000\n F F3 1.0 0.84575552 0.042095030000000005 0.63660067 1.0000\n F F4 1.0 0.5738576199999998 0.96679293 0.15560305 1.0000\n Cu Cu1 1.0 0.7578129411199995 0.5871119177599999 0.2905059219199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9ac0346-40b2-47ae-8561-c89dced15f5b", "mp_id": "mp-989647", "action_prompt": "Insert a Am atom in the line between atoms at indices 0 and 1, and the inserted atom must be 1.81 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Re4N12\n_chemical_formula_sum \"Y4 Re4 N12\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Re4N12Am\n_chemical_formula_sum \"Y4 Re4 N12 Am1\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n Am Am1 1.0 0.26095499246000003 0.67806486 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e09647b2-3902-4c0d-8495-0bc6a38d0646", "mp_id": "mp-776680", "action_prompt": "Insert a N atom in the line between atoms at indices 4 and 8, and the inserted atom must be 2.32 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural TiMn2Ni3P6O24\n_chemical_formula_sum \"Ti1 Mn2 Ni3 P6 O24\"\n_cell_length_a 8.55608297\n_cell_length_b 8.55608297\n_cell_length_c 8.55608298\n_cell_angle_alpha 60.853267769999995\n_cell_angle_beta 60.853267769999995\n_cell_angle_gamma 60.853269829999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.8544140000000001 0.854414 0.854414 1.0000\n Mn Mn1 1.0 0.0003849999999999999 0.00038500000000000003 0.00038500000000000014 1.0000\n Mn Mn2 1.0 0.501093 0.5010930000000003 0.501093 1.0000\n Ni Ni1 1.0 0.14335899999999985 0.14335899999999996 0.14335900000000007 1.0000\n Ni Ni2 1.0 0.358692 0.358692 0.358692 1.0000\n Ni Ni3 1.0 0.6434839999999994 0.643484 0.6434840000000003 1.0000\n P P1 1.0 0.5433929999999999 0.2509539999999999 0.9549800000000004 1.0000\n P P2 1.0 0.9549799999999999 0.5433930000000001 0.250954 1.0000\n P P3 1.0 0.25095399999999995 0.9549800000000002 0.543393 1.0000\n P P4 1.0 0.7495559999999999 0.04636799999999997 0.45417800000000014 1.0000\n P P5 1.0 0.046367999999999784 0.4541780000000003 0.7495560000000001 1.0000\n P P6 1.0 0.45417799999999986 0.7495560000000002 0.04636800000000002 1.0000\n O O1 1.0 0.3136829999999998 0.10837099999999994 0.5121270000000002 1.0000\n O O2 1.0 0.5121269999999999 0.3136830000000003 0.108371 1.0000\n O O3 1.0 0.9103059999999998 0.058179000000000015 0.259096 1.0000\n O O4 1.0 0.10837099999999983 0.5121270000000001 0.31368300000000016 1.0000\n O O5 1.0 0.8214089999999998 0.990043 0.6162770000000003 1.0000\n O O6 1.0 0.596876 0.24405 0.4468470000000001 1.0000\n O O7 1.0 0.058178999999999946 0.2590959999999999 0.9103060000000003 1.0000\n O O8 1.0 0.2440499999999998 0.446847 0.5968760000000002 1.0000\n O O9 1.0 0.3915639999999999 0.18252599999999988 0.9915020000000003 1.0000\n O O10 1.0 0.44684699999999994 0.596876 0.24405000000000002 1.0000\n O O11 1.0 0.7441639999999996 0.08982999999999988 0.9326230000000003 1.0000\n O O12 1.0 0.9915020000000001 0.391564 0.182526 1.0000\n O O13 1.0 0.990043 0.6162769999999999 0.8214090000000003 1.0000\n O O14 1.0 0.2590959999999998 0.9103060000000003 0.058179000000000015 1.0000\n O O15 1.0 0.5575759999999998 0.4107550000000003 0.756603 1.0000\n O O16 1.0 0.6162769999999999 0.8214090000000001 0.990043 1.0000\n O O17 1.0 0.756603 0.557576 0.410755 1.0000\n O O18 1.0 0.9326229999999998 0.7441640000000004 0.08983000000000001 1.0000\n O O19 1.0 0.4107549999999999 0.7566030000000004 0.5575760000000001 1.0000\n O O20 1.0 0.18252600000000005 0.9915019999999999 0.39156400000000013 1.0000\n O O21 1.0 0.8967799999999998 0.48949400000000004 0.6784640000000002 1.0000\n O O22 1.0 0.08982999999999981 0.9326230000000005 0.744164 1.0000\n O O23 1.0 0.489494 0.6784640000000001 0.89678 1.0000\n O O24 1.0 0.6784639999999996 0.8967800000000004 0.48949400000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural TiMn2Ni3P6O24N\n_chemical_formula_sum \"Ti1 Mn2 Ni3 P6 O24 N1\"\n_cell_length_a 8.55608297\n_cell_length_b 8.55608297\n_cell_length_c 8.55608298\n_cell_angle_alpha 60.853267769999995\n_cell_angle_beta 60.853267769999995\n_cell_angle_gamma 60.853269829999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.8544140000000001 0.854414 0.854414 1.0000\n Mn Mn1 1.0 0.0003849999999999999 0.00038500000000000003 0.00038500000000000014 1.0000\n Mn Mn2 1.0 0.501093 0.5010930000000003 0.501093 1.0000\n Ni Ni1 1.0 0.14335899999999985 0.14335899999999996 0.14335900000000007 1.0000\n Ni Ni2 1.0 0.358692 0.358692 0.358692 1.0000\n Ni Ni3 1.0 0.6434839999999994 0.643484 0.6434840000000003 1.0000\n P P1 1.0 0.5433929999999999 0.2509539999999999 0.9549800000000004 1.0000\n P P2 1.0 0.9549799999999999 0.5433930000000001 0.250954 1.0000\n P P3 1.0 0.25095399999999995 0.9549800000000002 0.543393 1.0000\n P P4 1.0 0.7495559999999999 0.04636799999999997 0.45417800000000014 1.0000\n P P5 1.0 0.046367999999999784 0.4541780000000003 0.7495560000000001 1.0000\n P P6 1.0 0.45417799999999986 0.7495560000000002 0.04636800000000002 1.0000\n O O1 1.0 0.3136829999999998 0.10837099999999994 0.5121270000000002 1.0000\n O O2 1.0 0.5121269999999999 0.3136830000000003 0.108371 1.0000\n O O3 1.0 0.9103059999999998 0.058179000000000015 0.259096 1.0000\n O O4 1.0 0.10837099999999983 0.5121270000000001 0.31368300000000016 1.0000\n O O5 1.0 0.8214089999999998 0.990043 0.6162770000000003 1.0000\n O O6 1.0 0.596876 0.24405 0.4468470000000001 1.0000\n O O7 1.0 0.058178999999999946 0.2590959999999999 0.9103060000000003 1.0000\n O O8 1.0 0.2440499999999998 0.446847 0.5968760000000002 1.0000\n O O9 1.0 0.3915639999999999 0.18252599999999988 0.9915020000000003 1.0000\n O O10 1.0 0.44684699999999994 0.596876 0.24405000000000002 1.0000\n O O11 1.0 0.7441639999999996 0.08982999999999988 0.9326230000000003 1.0000\n O O12 1.0 0.9915020000000001 0.391564 0.182526 1.0000\n O O13 1.0 0.990043 0.6162769999999999 0.8214090000000003 1.0000\n O O14 1.0 0.2590959999999998 0.9103060000000003 0.058179000000000015 1.0000\n O O15 1.0 0.5575759999999998 0.4107550000000003 0.756603 1.0000\n O O16 1.0 0.6162769999999999 0.8214090000000001 0.990043 1.0000\n O O17 1.0 0.756603 0.557576 0.410755 1.0000\n O O18 1.0 0.9326229999999998 0.7441640000000004 0.08983000000000001 1.0000\n O O19 1.0 0.4107549999999999 0.7566030000000004 0.5575760000000001 1.0000\n O O20 1.0 0.18252600000000005 0.9915019999999999 0.39156400000000013 1.0000\n O O21 1.0 0.8967799999999998 0.48949400000000004 0.6784640000000002 1.0000\n O O22 1.0 0.08982999999999981 0.9326230000000005 0.744164 1.0000\n O O23 1.0 0.489494 0.6784640000000001 0.89678 1.0000\n O O24 1.0 0.6784639999999996 0.8967800000000004 0.48949400000000015 1.0000\n N N1 1.0 0.3138729920000001 0.606747808 0.435527616 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89700828-4edf-41b7-a225-156103c08e8c", "mp_id": "mp-756803", "action_prompt": "Insert a Br atom in the line between atoms at indices 12 and 7, and the inserted atom must be 2.54 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Fe4NiO8\n_chemical_formula_sum \"Li3 Fe4 Ni1 O8\"\n_cell_length_a 5.99879997\n_cell_length_b 5.99879997\n_cell_length_c 5.98749598\n_cell_angle_alpha 60.26840743\n_cell_angle_beta 60.26840743\n_cell_angle_gamma 59.43487156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li2 1.0 0.0 2.1493969568798022e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.49999999999999983 2.1493969568798022e-17 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.253677 0.253677 0.26563699999999996 1.0000\n O O2 1.0 0.2636009999999998 0.7507560000000002 0.737307 1.0000\n O O3 1.0 0.7507559999999998 0.26360100000000003 0.737307 1.0000\n O O4 1.0 0.742244 0.7422440000000001 0.26618 1.0000\n O O5 1.0 0.257756 0.25775600000000004 0.73382 1.0000\n O O6 1.0 0.24924400000000002 0.736399 0.262693 1.0000\n O O7 1.0 0.7363989999999999 0.24924400000000002 0.262693 1.0000\n O O8 1.0 0.7463229999999998 0.746323 0.7343629999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Fe4NiO8Br\n_chemical_formula_sum \"Li3 Fe4 Ni1 O8 Br1\"\n_cell_length_a 5.99879997\n_cell_length_b 5.99879997\n_cell_length_c 5.98749598\n_cell_angle_alpha 60.26840743\n_cell_angle_beta 60.26840743\n_cell_angle_gamma 59.43487156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Li Li2 1.0 0.0 2.1493969568798022e-17 0.4999999999999999 1.0000\n Li Li3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Fe Fe1 1.0 0.5 0.5 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.49999999999999983 2.1493969568798022e-17 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.253677 0.253677 0.26563699999999996 1.0000\n O O2 1.0 0.2636009999999998 0.7507560000000002 0.737307 1.0000\n O O3 1.0 0.7507559999999998 0.26360100000000003 0.737307 1.0000\n O O4 1.0 0.742244 0.7422440000000001 0.26618 1.0000\n O O5 1.0 0.257756 0.25775600000000004 0.73382 1.0000\n O O6 1.0 0.24924400000000002 0.736399 0.262693 1.0000\n O O7 1.0 0.7363989999999999 0.24924400000000002 0.262693 1.0000\n O O8 1.0 0.7463229999999998 0.746323 0.7343629999999999 1.0000\n Br Br1 1.0 0.4285380200000001 0.42853801999999996 0.21647690000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7108bae3-6745-448d-a511-1a9660eb385c", "mp_id": "mp-1111700", "action_prompt": "Insert a Pb atom in the line between atoms at indices 7 and 8, and the inserted atom must be 1.54 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3TlBr6\n_chemical_formula_sum \"Na3 Tl1 Br6\"\n_cell_length_a 7.95609256\n_cell_length_b 7.95609256\n_cell_length_c 7.95609256\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Na Na2 1.0 0.25 0.25 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.754686 0.245314 0.245314 1.0000\n Br Br2 1.0 0.24531399999999992 0.24531400000000003 0.754686 1.0000\n Br Br3 1.0 0.24531399999999992 0.754686 0.754686 1.0000\n Br Br4 1.0 0.24531399999999992 0.754686 0.245314 1.0000\n Br Br5 1.0 0.754686 0.24531400000000003 0.754686 1.0000\n Br Br6 1.0 0.7546859999999999 0.754686 0.245314 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3TlBr6Pb\n_chemical_formula_sum \"Na3 Tl1 Br6 Pb1\"\n_cell_length_a 7.95609256\n_cell_length_b 7.95609256\n_cell_length_c 7.95609256\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Na Na2 1.0 0.25 0.25 0.25 1.0000\n Na Na3 1.0 0.4999999999999999 0.5 0.49999999999999994 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.754686 0.245314 0.245314 1.0000\n Br Br2 1.0 0.24531399999999992 0.24531400000000003 0.754686 1.0000\n Br Br3 1.0 0.24531399999999992 0.754686 0.754686 1.0000\n Br Br4 1.0 0.24531399999999992 0.754686 0.245314 1.0000\n Br Br5 1.0 0.754686 0.24531400000000003 0.754686 1.0000\n Br Br6 1.0 0.7546859999999999 0.754686 0.245314 1.0000\n Pb Pb1 1.0 0.38233506799999983 0.617664932 0.382335068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21258765-df2c-42f4-9ffc-f9199ce0eb34", "mp_id": "mp-1232277", "action_prompt": "Insert a La atom in the line between atoms at indices 20 and 17, and the inserted atom must be 1.67 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm6Mg6S18\n_chemical_formula_sum \"Sm6 Mg6 S18\"\n_cell_length_a 6.855687\n_cell_length_b 6.85568666\n_cell_length_c 17.754389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999680999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.354992 1.0000\n Sm Sm2 1.0 0.0 0.0 0.645008 1.0000\n Sm Sm3 1.0 0.666667 0.33333300000000005 0.688325 1.0000\n Sm Sm4 1.0 0.666667 0.33333300000000005 0.9783410000000001 1.0000\n Sm Sm5 1.0 0.333333 0.666667 0.021659 1.0000\n Sm Sm6 1.0 0.333333 0.666667 0.3116749999999999 1.0000\n Mg Mg1 1.0 0.0 0.0 0.153479 1.0000\n Mg Mg2 1.0 0.0 0.0 0.846521 1.0000\n Mg Mg3 1.0 0.666667 0.33333300000000005 0.48681199999999997 1.0000\n Mg Mg4 1.0 0.666667 0.33333300000000005 0.179854 1.0000\n Mg Mg5 1.0 0.333333 0.666667 0.8201459999999998 1.0000\n Mg Mg6 1.0 0.333333 0.666667 0.513188 1.0000\n S S1 1.0 0.983942 0.36055800000000005 0.581358 1.0000\n S S2 1.0 0.01605800000000003 0.6394420000000001 0.418642 1.0000\n S S3 1.0 0.639442 0.623384 0.581358 1.0000\n S S4 1.0 0.360558 0.376616 0.418642 1.0000\n S S5 1.0 0.376616 0.016058000000000003 0.581358 1.0000\n S S6 1.0 0.6233840000000002 0.9839420000000003 0.418642 1.0000\n S S7 1.0 0.6506089999999998 0.693891 0.914691 1.0000\n S S8 1.0 0.6827250000000001 0.9727750000000001 0.751975 1.0000\n S S9 1.0 0.30610899999999996 0.9567170000000002 0.914691 1.0000\n S S10 1.0 0.027225000000000055 0.7099490000000003 0.751975 1.0000\n S S11 1.0 0.04328300000000005 0.34939100000000006 0.914691 1.0000\n S S12 1.0 0.290051 0.317275 0.751975 1.0000\n S S13 1.0 0.317275 0.027225000000000003 0.24802499999999997 1.0000\n S S14 1.0 0.349391 0.306109 0.085309 1.0000\n S S15 1.0 0.9727750000000001 0.29005100000000006 0.24802499999999997 1.0000\n S S16 1.0 0.693891 0.043283 0.085309 1.0000\n S S17 1.0 0.709949 0.682725 0.24802499999999997 1.0000\n S S18 1.0 0.9567169999999999 0.650609 0.085309 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm6Mg6S18La\n_chemical_formula_sum \"Sm6 Mg6 S18 La1\"\n_cell_length_a 6.855687\n_cell_length_b 6.85568666\n_cell_length_c 17.754389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999680999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.0 0.0 0.354992 1.0000\n Sm Sm2 1.0 0.0 0.0 0.645008 1.0000\n Sm Sm3 1.0 0.666667 0.33333300000000005 0.688325 1.0000\n Sm Sm4 1.0 0.666667 0.33333300000000005 0.9783410000000001 1.0000\n Sm Sm5 1.0 0.333333 0.666667 0.021659 1.0000\n Sm Sm6 1.0 0.333333 0.666667 0.3116749999999999 1.0000\n Mg Mg1 1.0 0.0 0.0 0.153479 1.0000\n Mg Mg2 1.0 0.0 0.0 0.846521 1.0000\n Mg Mg3 1.0 0.666667 0.33333300000000005 0.48681199999999997 1.0000\n Mg Mg4 1.0 0.666667 0.33333300000000005 0.179854 1.0000\n Mg Mg5 1.0 0.333333 0.666667 0.8201459999999998 1.0000\n Mg Mg6 1.0 0.333333 0.666667 0.513188 1.0000\n S S1 1.0 0.983942 0.36055800000000005 0.581358 1.0000\n S S2 1.0 0.01605800000000003 0.6394420000000001 0.418642 1.0000\n S S3 1.0 0.639442 0.623384 0.581358 1.0000\n S S4 1.0 0.360558 0.376616 0.418642 1.0000\n S S5 1.0 0.376616 0.016058000000000003 0.581358 1.0000\n S S6 1.0 0.6233840000000002 0.9839420000000003 0.418642 1.0000\n S S7 1.0 0.6506089999999998 0.693891 0.914691 1.0000\n S S8 1.0 0.6827250000000001 0.9727750000000001 0.751975 1.0000\n S S9 1.0 0.30610899999999996 0.9567170000000002 0.914691 1.0000\n S S10 1.0 0.027225000000000055 0.7099490000000003 0.751975 1.0000\n S S11 1.0 0.04328300000000005 0.34939100000000006 0.914691 1.0000\n S S12 1.0 0.290051 0.317275 0.751975 1.0000\n S S13 1.0 0.317275 0.027225000000000003 0.24802499999999997 1.0000\n S S14 1.0 0.349391 0.306109 0.085309 1.0000\n S S15 1.0 0.9727750000000001 0.29005100000000006 0.24802499999999997 1.0000\n S S16 1.0 0.693891 0.043283 0.085309 1.0000\n S S17 1.0 0.709949 0.682725 0.24802499999999997 1.0000\n S S18 1.0 0.9567169999999999 0.650609 0.085309 1.0000\n La La1 1.0 0.3648048750000001 0.9617536250000003 0.8229219350000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f9a7711-b8fe-4e12-916c-1591d0ec6140", "mp_id": "mp-554072", "action_prompt": "Insert a Gd atom in the line between atoms at indices 6 and 7, and the inserted atom must be 1.43 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4C2O6\n_chemical_formula_sum \"K4 C2 O6\"\n_cell_length_a 5.59586248\n_cell_length_b 5.74233989\n_cell_length_c 6.7059935\n_cell_angle_alpha 84.65593184\n_cell_angle_beta 78.98018179\n_cell_angle_gamma 60.840285819999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6654917000000001 0.6690156099999999 0.7500000000000001 1.0000\n K K2 1.0 0.3345083 0.33098439 0.25 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.6676208399999998 0.66475632 0.25 1.0000\n C C2 1.0 0.3323791599999999 0.33524368 0.7500000000000001 1.0000\n O O1 1.0 0.22422125 0.20676693999999998 0.68695257 1.0000\n O O2 1.0 0.20313846999999996 0.59372606 0.7500000000000001 1.0000\n O O3 1.0 0.79686153 0.40627393999999994 0.25 1.0000\n O O4 1.0 0.7757787499999999 0.79323306 0.31304743000000007 1.0000\n O O5 1.0 0.5690118099999999 0.20676693999999998 0.8130474300000002 1.0000\n O O6 1.0 0.43098819 0.79323306 0.18695257000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4C2O6Gd\n_chemical_formula_sum \"K4 C2 O6 Gd1\"\n_cell_length_a 5.59586248\n_cell_length_b 5.74233989\n_cell_length_c 6.7059935\n_cell_angle_alpha 84.65593184\n_cell_angle_beta 78.98018179\n_cell_angle_gamma 60.840285819999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.6654917000000001 0.6690156099999999 0.7500000000000001 1.0000\n K K2 1.0 0.3345083 0.33098439 0.25 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K4 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.6676208399999998 0.66475632 0.25 1.0000\n C C2 1.0 0.3323791599999999 0.33524368 0.7500000000000001 1.0000\n O O1 1.0 0.22422125 0.20676693999999998 0.68695257 1.0000\n O O2 1.0 0.20313846999999996 0.59372606 0.7500000000000001 1.0000\n O O3 1.0 0.79686153 0.40627393999999994 0.25 1.0000\n O O4 1.0 0.7757787499999999 0.79323306 0.31304743000000007 1.0000\n O O5 1.0 0.5690118099999999 0.20676693999999998 0.8130474300000002 1.0000\n O O6 1.0 0.43098819 0.79323306 0.18695257000000004 1.0000\n Gd Gd1 1.0 0.21077043636000004 0.4536468585600001 0.72717683034 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "895c29c9-5b5f-494e-a115-c91b291fca0e", "mp_id": "mp-1029153", "action_prompt": "Insert a Rf atom in the line between atoms at indices 11 and 7, and the inserted atom must be 2.01 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2\"\n_cell_length_a 3.34167077\n_cell_length_b 3.34167077\n_cell_length_c 38.037908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.044049 1.0000\n Te Te2 1.0 0.333333 0.666667 0.143766 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093889 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281795 1.0000\n W W1 1.0 0.0 0.0 0.469651 1.0000\n W W2 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.32563 1.0000\n Se Se2 1.0 0.333333 0.666667 0.425667 1.0000\n Se Se3 1.0 0.333333 0.666667 0.513706 1.0000\n Se Se4 1.0 0.0 0.0 0.237998 1.0000\n S S1 1.0 0.0 0.0 0.697599 1.0000\n S S2 1.0 0.0 0.0 0.617464 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo2W2Se4S2Rf\n_chemical_formula_sum \"Te2 Mo2 W2 Se4 S2 Rf1\"\n_cell_length_a 3.34167077\n_cell_length_b 3.34167077\n_cell_length_c 38.037908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001524\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.044049 1.0000\n Te Te2 1.0 0.333333 0.666667 0.143766 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093889 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.281795 1.0000\n W W1 1.0 0.0 0.0 0.469651 1.0000\n W W2 1.0 0.333333 0.666667 0.657533 1.0000\n Se Se1 1.0 0.0 0.0 0.32563 1.0000\n Se Se2 1.0 0.333333 0.666667 0.425667 1.0000\n Se Se3 1.0 0.333333 0.666667 0.513706 1.0000\n Se Se4 1.0 0.0 0.0 0.237998 1.0000\n S S1 1.0 0.0 0.0 0.697599 1.0000\n S S2 1.0 0.0 0.0 0.617464 1.0000\n Rf Rf1 1.0 0.08899991100000001 0.17800008900000003 0.566254201 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3111bac8-b086-4e1b-9df7-e5f4de10cc8d", "mp_id": "mp-997504", "action_prompt": "Insert a P atom in the line between atoms at indices 15 and 10, and the inserted atom must be 1.03 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6O2F10\n_chemical_formula_sum \"Cu6 O2 F10\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6O2F10P\n_chemical_formula_sum \"Cu6 O2 F10 P1\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n P P1 1.0 0.41735526432 0.27206853151999993 0.5634111369600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1800d47d-d6d2-400e-ab9d-8d1b43446a47", "mp_id": "mp-2241417", "action_prompt": "Insert a Al atom in the line between atoms at indices 6 and 3, and the inserted atom must be 0.36 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2MgMn2O8\n_chemical_formula_sum \"Na2 Mg1 Mn2 O8\"\n_cell_length_a 5.73591922\n_cell_length_b 5.73591922\n_cell_length_c 7.55996077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 57.525083220000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.08910102 0.08910102 0.00676376 1.0000\n Na Na2 1.0 0.08910102 0.08910102 0.49323624 1.0000\n Mg Mg1 1.0 0.8270595599999999 0.82705956 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.55926389 0.55926389 0.7499999999999997 1.0000\n Mn Mn2 1.0 0.41079898999999986 0.41079899 0.24999999999999992 1.0000\n O O1 1.0 0.26285771 0.7449375099999999 0.24999999999999992 1.0000\n O O2 1.0 0.20679946000000002 0.73856353 0.7499999999999997 1.0000\n O O3 1.0 0.6733812500000002 0.67338125 0.57968989 1.0000\n O O4 1.0 0.3186273999999999 0.3186274 0.07491747 1.0000\n O O5 1.0 0.3186273999999999 0.3186274 0.42508253 1.0000\n O O6 1.0 0.6733812500000002 0.67338125 0.9203101099999996 1.0000\n O O7 1.0 0.74493751 0.26285771 0.24999999999999992 1.0000\n O O8 1.0 0.73856353 0.20679946 0.7499999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2MgMn2O8Al\n_chemical_formula_sum \"Na2 Mg1 Mn2 O8 Al1\"\n_cell_length_a 5.73591922\n_cell_length_b 5.73591922\n_cell_length_c 7.55996077\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 57.525083220000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.08910102 0.08910102 0.00676376 1.0000\n Na Na2 1.0 0.08910102 0.08910102 0.49323624 1.0000\n Mg Mg1 1.0 0.8270595599999999 0.82705956 0.7499999999999997 1.0000\n Mn Mn1 1.0 0.55926389 0.55926389 0.7499999999999997 1.0000\n Mn Mn2 1.0 0.41079898999999986 0.41079899 0.24999999999999992 1.0000\n O O1 1.0 0.26285771 0.7449375099999999 0.24999999999999992 1.0000\n O O2 1.0 0.20679946000000002 0.73856353 0.7499999999999997 1.0000\n O O3 1.0 0.6733812500000002 0.67338125 0.57968989 1.0000\n O O4 1.0 0.3186273999999999 0.3186274 0.07491747 1.0000\n O O5 1.0 0.3186273999999999 0.3186274 0.42508253 1.0000\n O O6 1.0 0.6733812500000002 0.67338125 0.9203101099999996 1.0000\n O O7 1.0 0.74493751 0.26285771 0.24999999999999992 1.0000\n O O8 1.0 0.73856353 0.20679946 0.7499999999999997 1.0000\n Al Al1 1.0 0.28046452587000004 0.7010899052399999 0.7499999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5420610d-bd1c-4dd2-8c36-ef3b3524e76c", "mp_id": "mp-2230732", "action_prompt": "Insert a Nh atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.95 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O11F\n_chemical_formula_sum \"Mg1 Fe6 O11 F1\"\n_cell_length_a 4.85946056\n_cell_length_b 7.45549383\n_cell_length_c 5.51926505\n_cell_angle_alpha 95.12245838\n_cell_angle_beta 91.52087611\n_cell_angle_gamma 88.62284776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0031459999999999978 0.838223 0.335703 1.0000\n Fe Fe1 1.0 0.529071 0.656537 0.15735 1.0000\n Fe Fe2 1.0 0.493088 0.009047000000000005 0.48817200000000005 1.0000\n Fe Fe3 1.0 0.493739 0.328529 0.832198 1.0000\n Fe Fe4 1.0 0.9872320000000001 0.636861 0.723328 1.0000\n Fe Fe5 1.0 0.9895040000000002 0.317736 0.330264 1.0000\n Fe Fe6 1.0 0.0019510000000000035 0.02176900000000001 0.9398260000000002 1.0000\n O O1 1.0 0.8111320000000001 0.412641 0.624354 1.0000\n O O2 1.0 0.841615 0.769984 0.002799 1.0000\n O O3 1.0 0.83185 0.09278600000000001 0.288931 1.0000\n O O4 1.0 0.662982 0.09618600000000001 0.7837930000000001 1.0000\n O O5 1.0 0.6715900000000001 0.754647 0.4774300000000001 1.0000\n O O6 1.0 0.709334 0.421779 0.13523 1.0000\n O O7 1.0 0.330237 0.5617069999999998 0.873306 1.0000\n O O8 1.0 0.28750900000000007 0.235937 0.520912 1.0000\n O O9 1.0 0.3403 0.899489 0.184841 1.0000\n O O10 1.0 0.186085 0.241184 0.034791 1.0000\n O O11 1.0 0.165321 0.886186 0.665823 1.0000\n F F1 1.0 0.164316 0.568773 0.362854 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O11FNh\n_chemical_formula_sum \"Mg1 Fe6 O11 F1 Nh1\"\n_cell_length_a 4.85946056\n_cell_length_b 7.45549383\n_cell_length_c 5.51926505\n_cell_angle_alpha 95.12245838\n_cell_angle_beta 91.52087611\n_cell_angle_gamma 88.62284776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0031459999999999978 0.838223 0.335703 1.0000\n Fe Fe1 1.0 0.529071 0.656537 0.15735 1.0000\n Fe Fe2 1.0 0.493088 0.009047000000000005 0.48817200000000005 1.0000\n Fe Fe3 1.0 0.493739 0.328529 0.832198 1.0000\n Fe Fe4 1.0 0.9872320000000001 0.636861 0.723328 1.0000\n Fe Fe5 1.0 0.9895040000000002 0.317736 0.330264 1.0000\n Fe Fe6 1.0 0.0019510000000000035 0.02176900000000001 0.9398260000000002 1.0000\n O O1 1.0 0.8111320000000001 0.412641 0.624354 1.0000\n O O2 1.0 0.841615 0.769984 0.002799 1.0000\n O O3 1.0 0.83185 0.09278600000000001 0.288931 1.0000\n O O4 1.0 0.662982 0.09618600000000001 0.7837930000000001 1.0000\n O O5 1.0 0.6715900000000001 0.754647 0.4774300000000001 1.0000\n O O6 1.0 0.709334 0.421779 0.13523 1.0000\n O O7 1.0 0.330237 0.5617069999999998 0.873306 1.0000\n O O8 1.0 0.28750900000000007 0.235937 0.520912 1.0000\n O O9 1.0 0.3403 0.899489 0.184841 1.0000\n O O10 1.0 0.186085 0.241184 0.034791 1.0000\n O O11 1.0 0.165321 0.886186 0.665823 1.0000\n F F1 1.0 0.164316 0.568773 0.362854 1.0000\n Nh Nh1 1.0 0.54188178 0.11557817999999999 0.42021978000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d059aaeb-638a-48da-9727-2e0d8cdcba57", "mp_id": "mp-561176", "action_prompt": "Insert a Zn atom in the line between atoms at indices 59 and 57, and the inserted atom must be 5.21 angstrom from atom at 59 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8P4O4F52\n_chemical_formula_sum \"Sb8 P4 O4 F52\"\n_cell_length_a 15.0466\n_cell_length_b 7.469936\n_cell_length_c 10.5737995\n_cell_angle_alpha 82.54533753999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.25657 0.13788699999999998 0.039928 1.0000\n Sb Sb2 1.0 0.7434299999999997 0.862113 0.960072 1.0000\n Sb Sb3 1.0 0.56263 0.21659199999999984 0.789312 1.0000\n Sb Sb4 1.0 0.9373699999999997 0.21659199999999998 0.289312 1.0000\n Sb Sb5 1.0 0.24343 0.13788699999999998 0.539928 1.0000\n Sb Sb6 1.0 0.75657 0.862113 0.460072 1.0000\n Sb Sb7 1.0 0.43737 0.7834079999999999 0.21068799999999996 1.0000\n Sb Sb8 1.0 0.06263 0.7834079999999999 0.710688 1.0000\n P P1 1.0 0.8704929999999999 0.23635499999999984 0.8375420000000001 1.0000\n P P2 1.0 0.629507 0.23635500000000004 0.337542 1.0000\n P P3 1.0 0.370493 0.763645 0.662458 1.0000\n P P4 1.0 0.129507 0.763645 0.162458 1.0000\n O O1 1.0 0.320519 0.9353719999999999 0.640998 1.0000\n O O2 1.0 0.6794809999999999 0.064628 0.359002 1.0000\n O O3 1.0 0.179481 0.935372 0.140998 1.0000\n O O4 1.0 0.820519 0.06462799999999994 0.859002 1.0000\n F F1 1.0 0.725054 0.030039999999999997 0.076336 1.0000\n F F2 1.0 0.9945899999999996 0.581366 0.780874 1.0000\n F F3 1.0 0.6346239999999997 0.32334999999999986 0.19974399999999998 1.0000\n F F4 1.0 0.639957 0.986579 0.8603400000000001 1.0000\n F F5 1.0 0.41628399999999993 0.8628059999999996 0.372304 1.0000\n F F6 1.0 0.339028 0.619366 0.583224 1.0000\n F F7 1.0 0.134624 0.6766499999999998 0.300256 1.0000\n F F8 1.0 0.03431999999999998 0.05269 0.312407 1.0000\n F F9 1.0 0.8260619999999996 0.33908699999999986 0.274596 1.0000\n F F10 1.0 0.774946 0.030040000000000018 0.576336 1.0000\n F F11 1.0 0.8370959999999998 0.6897129999999997 0.539023 1.0000\n F F12 1.0 0.162904 0.31028699999999987 0.4609770000000001 1.0000\n F F13 1.0 0.9656799999999996 0.9473099999999994 0.687593 1.0000\n F F14 1.0 0.916284 0.137194 0.127696 1.0000\n F F15 1.0 0.46568 0.05269000000000001 0.8124069999999999 1.0000\n F F16 1.0 0.083716 0.8628059999999996 0.872304 1.0000\n F F17 1.0 0.839028 0.38063399999999975 0.9167759999999999 1.0000\n F F18 1.0 0.583716 0.137194 0.627696 1.0000\n F F19 1.0 0.50541 0.581366 0.280874 1.0000\n F F20 1.0 0.7415699999999996 0.7428349999999997 0.315016 1.0000\n F F21 1.0 0.860043 0.9865789999999993 0.36034 1.0000\n F F22 1.0 0.173938 0.6609129999999999 0.725404 1.0000\n F F23 1.0 0.969185 0.213421 0.86645 1.0000\n F F24 1.0 0.337096 0.31028699999999987 0.960977 1.0000\n F F25 1.0 0.46918499999999996 0.786579 0.63355 1.0000\n F F26 1.0 0.662904 0.6897129999999997 0.039023 1.0000\n F F27 1.0 0.00541 0.4186339999999999 0.21912599999999996 1.0000\n F F28 1.0 0.225054 0.96996 0.42366399999999993 1.0000\n F F29 1.0 0.052885 0.739306 0.539283 1.0000\n F F30 1.0 0.8476099999999999 0.762276 0.039481 1.0000\n F F31 1.0 0.36004299999999984 0.013421000000000002 0.13966 1.0000\n F F32 1.0 0.552885 0.2606939999999999 0.960717 1.0000\n F F33 1.0 0.34761 0.23772400000000002 0.460519 1.0000\n F F34 1.0 0.030815 0.786579 0.13355 1.0000\n F F35 1.0 0.3653759999999998 0.6766499999999998 0.8002559999999999 1.0000\n F F36 1.0 0.16097199999999992 0.619366 0.083224 1.0000\n F F37 1.0 0.447115 0.739306 0.039283 1.0000\n F F38 1.0 0.65239 0.762276 0.539481 1.0000\n F F39 1.0 0.139957 0.013420999999999994 0.63966 1.0000\n F F40 1.0 0.27494599999999997 0.9699599999999999 0.923664 1.0000\n F F41 1.0 0.6739379999999997 0.3390870000000001 0.7745959999999998 1.0000\n F F42 1.0 0.25843 0.257165 0.684984 1.0000\n F F43 1.0 0.9471149999999999 0.2606939999999998 0.46071700000000004 1.0000\n F F44 1.0 0.8653759999999997 0.32334999999999986 0.699744 1.0000\n F F45 1.0 0.660972 0.3806339999999998 0.416776 1.0000\n F F46 1.0 0.530815 0.21342099999999997 0.36645 1.0000\n F F47 1.0 0.7584299999999997 0.7428349999999997 0.815016 1.0000\n F F48 1.0 0.32606199999999996 0.6609129999999999 0.22540400000000002 1.0000\n F F49 1.0 0.24156999999999992 0.257165 0.184984 1.0000\n F F50 1.0 0.4945899999999998 0.41863399999999984 0.719126 1.0000\n F F51 1.0 0.15238999999999991 0.23772400000000002 0.9605189999999999 1.0000\n F F52 1.0 0.53432 0.9473099999999997 0.187593 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8P4O4F52Zn\n_chemical_formula_sum \"Sb8 P4 O4 F52 Zn1\"\n_cell_length_a 15.0466\n_cell_length_b 7.469936\n_cell_length_c 10.5737995\n_cell_angle_alpha 82.54533753999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.25657 0.13788699999999998 0.039928 1.0000\n Sb Sb2 1.0 0.7434299999999997 0.862113 0.960072 1.0000\n Sb Sb3 1.0 0.56263 0.21659199999999984 0.789312 1.0000\n Sb Sb4 1.0 0.9373699999999997 0.21659199999999998 0.289312 1.0000\n Sb Sb5 1.0 0.24343 0.13788699999999998 0.539928 1.0000\n Sb Sb6 1.0 0.75657 0.862113 0.460072 1.0000\n Sb Sb7 1.0 0.43737 0.7834079999999999 0.21068799999999996 1.0000\n Sb Sb8 1.0 0.06263 0.7834079999999999 0.710688 1.0000\n P P1 1.0 0.8704929999999999 0.23635499999999984 0.8375420000000001 1.0000\n P P2 1.0 0.629507 0.23635500000000004 0.337542 1.0000\n P P3 1.0 0.370493 0.763645 0.662458 1.0000\n P P4 1.0 0.129507 0.763645 0.162458 1.0000\n O O1 1.0 0.320519 0.9353719999999999 0.640998 1.0000\n O O2 1.0 0.6794809999999999 0.064628 0.359002 1.0000\n O O3 1.0 0.179481 0.935372 0.140998 1.0000\n O O4 1.0 0.820519 0.06462799999999994 0.859002 1.0000\n F F1 1.0 0.725054 0.030039999999999997 0.076336 1.0000\n F F2 1.0 0.9945899999999996 0.581366 0.780874 1.0000\n F F3 1.0 0.6346239999999997 0.32334999999999986 0.19974399999999998 1.0000\n F F4 1.0 0.639957 0.986579 0.8603400000000001 1.0000\n F F5 1.0 0.41628399999999993 0.8628059999999996 0.372304 1.0000\n F F6 1.0 0.339028 0.619366 0.583224 1.0000\n F F7 1.0 0.134624 0.6766499999999998 0.300256 1.0000\n F F8 1.0 0.03431999999999998 0.05269 0.312407 1.0000\n F F9 1.0 0.8260619999999996 0.33908699999999986 0.274596 1.0000\n F F10 1.0 0.774946 0.030040000000000018 0.576336 1.0000\n F F11 1.0 0.8370959999999998 0.6897129999999997 0.539023 1.0000\n F F12 1.0 0.162904 0.31028699999999987 0.4609770000000001 1.0000\n F F13 1.0 0.9656799999999996 0.9473099999999994 0.687593 1.0000\n F F14 1.0 0.916284 0.137194 0.127696 1.0000\n F F15 1.0 0.46568 0.05269000000000001 0.8124069999999999 1.0000\n F F16 1.0 0.083716 0.8628059999999996 0.872304 1.0000\n F F17 1.0 0.839028 0.38063399999999975 0.9167759999999999 1.0000\n F F18 1.0 0.583716 0.137194 0.627696 1.0000\n F F19 1.0 0.50541 0.581366 0.280874 1.0000\n F F20 1.0 0.7415699999999996 0.7428349999999997 0.315016 1.0000\n F F21 1.0 0.860043 0.9865789999999993 0.36034 1.0000\n F F22 1.0 0.173938 0.6609129999999999 0.725404 1.0000\n F F23 1.0 0.969185 0.213421 0.86645 1.0000\n F F24 1.0 0.337096 0.31028699999999987 0.960977 1.0000\n F F25 1.0 0.46918499999999996 0.786579 0.63355 1.0000\n F F26 1.0 0.662904 0.6897129999999997 0.039023 1.0000\n F F27 1.0 0.00541 0.4186339999999999 0.21912599999999996 1.0000\n F F28 1.0 0.225054 0.96996 0.42366399999999993 1.0000\n F F29 1.0 0.052885 0.739306 0.539283 1.0000\n F F30 1.0 0.8476099999999999 0.762276 0.039481 1.0000\n F F31 1.0 0.36004299999999984 0.013421000000000002 0.13966 1.0000\n F F32 1.0 0.552885 0.2606939999999999 0.960717 1.0000\n F F33 1.0 0.34761 0.23772400000000002 0.460519 1.0000\n F F34 1.0 0.030815 0.786579 0.13355 1.0000\n F F35 1.0 0.3653759999999998 0.6766499999999998 0.8002559999999999 1.0000\n F F36 1.0 0.16097199999999992 0.619366 0.083224 1.0000\n F F37 1.0 0.447115 0.739306 0.039283 1.0000\n F F38 1.0 0.65239 0.762276 0.539481 1.0000\n F F39 1.0 0.139957 0.013420999999999994 0.63966 1.0000\n F F40 1.0 0.27494599999999997 0.9699599999999999 0.923664 1.0000\n F F41 1.0 0.6739379999999997 0.3390870000000001 0.7745959999999998 1.0000\n F F42 1.0 0.25843 0.257165 0.684984 1.0000\n F F43 1.0 0.9471149999999999 0.2606939999999998 0.46071700000000004 1.0000\n F F44 1.0 0.8653759999999997 0.32334999999999986 0.699744 1.0000\n F F45 1.0 0.660972 0.3806339999999998 0.416776 1.0000\n F F46 1.0 0.530815 0.21342099999999997 0.36645 1.0000\n F F47 1.0 0.7584299999999997 0.7428349999999997 0.815016 1.0000\n F F48 1.0 0.32606199999999996 0.6609129999999999 0.22540400000000002 1.0000\n F F49 1.0 0.24156999999999992 0.257165 0.184984 1.0000\n F F50 1.0 0.4945899999999998 0.41863399999999984 0.719126 1.0000\n F F51 1.0 0.15238999999999991 0.23772400000000002 0.9605189999999999 1.0000\n F F52 1.0 0.53432 0.9473099999999997 0.187593 1.0000\n Zn Zn1 1.0 0.5200237259999999 0.2856907349999999 0.69134556 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57371d11-8716-455b-b45c-ce955b8d3464", "mp_id": "mp-759285", "action_prompt": "Insert a Sg atom in the line between atoms at indices 26 and 11, and the inserted atom must be 1.58 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe7O2F14\n_chemical_formula_sum \"Li4 Fe7 O2 F14\"\n_cell_length_a 6.187905\n_cell_length_b 6.22051538\n_cell_length_c 10.776466370000001\n_cell_angle_alpha 91.03348126\n_cell_angle_beta 105.74202947\n_cell_angle_gamma 119.43502851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.35696399999999995 0.888589 0.813026 1.0000\n Li Li2 1.0 0.621215 0.576728 0.680017 1.0000\n Li Li3 1.0 0.37878500000000004 0.42327200000000004 0.319983 1.0000\n Li Li4 1.0 0.643036 0.111411 0.186974 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.014445000000000046 0.253548 0.749418 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.985555 0.746452 0.250582 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7719989999999999 0.436415 0.112108 1.0000\n O O2 1.0 0.2280009999999998 0.563585 0.8878919999999999 1.0000\n F F1 1.0 0.23887500000000003 0.10414999999999999 0.8755149999999999 1.0000\n F F2 1.0 0.753128 0.10558700000000001 0.879684 1.0000\n F F3 1.0 0.24064800000000003 0.35623 0.126259 1.0000\n F F4 1.0 0.7593519999999999 0.64377 0.8737410000000001 1.0000\n F F5 1.0 0.24687200000000015 0.8944130000000001 0.120316 1.0000\n F F6 1.0 0.761125 0.89585 0.12448499999999998 1.0000\n F F7 1.0 0.7600159999999999 0.602878 0.379511 1.0000\n F F8 1.0 0.2491230000000001 0.627515 0.377406 1.0000\n F F9 1.0 0.24440999999999993 0.08863199999999997 0.366669 1.0000\n F F10 1.0 0.730155 0.138933 0.381237 1.0000\n F F11 1.0 0.7555899999999998 0.911368 0.633331 1.0000\n F F12 1.0 0.2698449999999998 0.861067 0.618763 1.0000\n F F13 1.0 0.239984 0.397122 0.620489 1.0000\n F F14 1.0 0.750877 0.372485 0.622594 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe7O2F14Sg\n_chemical_formula_sum \"Li4 Fe7 O2 F14 Sg1\"\n_cell_length_a 6.187905\n_cell_length_b 6.22051538\n_cell_length_c 10.776466370000001\n_cell_angle_alpha 91.03348126\n_cell_angle_beta 105.74202947\n_cell_angle_gamma 119.43502851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.35696399999999995 0.888589 0.813026 1.0000\n Li Li2 1.0 0.621215 0.576728 0.680017 1.0000\n Li Li3 1.0 0.37878500000000004 0.42327200000000004 0.319983 1.0000\n Li Li4 1.0 0.643036 0.111411 0.186974 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe2 1.0 0.014445000000000046 0.253548 0.749418 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Fe Fe5 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.985555 0.746452 0.250582 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.7719989999999999 0.436415 0.112108 1.0000\n O O2 1.0 0.2280009999999998 0.563585 0.8878919999999999 1.0000\n F F1 1.0 0.23887500000000003 0.10414999999999999 0.8755149999999999 1.0000\n F F2 1.0 0.753128 0.10558700000000001 0.879684 1.0000\n F F3 1.0 0.24064800000000003 0.35623 0.126259 1.0000\n F F4 1.0 0.7593519999999999 0.64377 0.8737410000000001 1.0000\n F F5 1.0 0.24687200000000015 0.8944130000000001 0.120316 1.0000\n F F6 1.0 0.761125 0.89585 0.12448499999999998 1.0000\n F F7 1.0 0.7600159999999999 0.602878 0.379511 1.0000\n F F8 1.0 0.2491230000000001 0.627515 0.377406 1.0000\n F F9 1.0 0.24440999999999993 0.08863199999999997 0.366669 1.0000\n F F10 1.0 0.730155 0.138933 0.381237 1.0000\n F F11 1.0 0.7555899999999998 0.911368 0.633331 1.0000\n F F12 1.0 0.2698449999999998 0.861067 0.618763 1.0000\n F F13 1.0 0.239984 0.397122 0.620489 1.0000\n F F14 1.0 0.750877 0.372485 0.622594 1.0000\n Sg Sg1 1.0 0.7568967699999999 0.39070505 0.47710549 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ab94001-47e1-4766-bb22-7972479234a4", "mp_id": "mp-1046918", "action_prompt": "Insert a Se atom in the line between atoms at indices 11 and 12, and the inserted atom must be 0.87 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ti4O8\n_chemical_formula_sum \"Ca4 Ti4 O8\"\n_cell_length_a 2.98719992\n_cell_length_b 8.43779539\n_cell_length_c 9.04107259\n_cell_angle_alpha 85.8211923\n_cell_angle_beta 80.76044051\n_cell_angle_gamma 79.79836391000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33371500000000004 0.048815 0.276918 1.0000\n Ca Ca2 1.0 0.662834 0.9310320000000001 0.751226 1.0000\n Ca Ca3 1.0 0.08815900000000002 0.726331 0.08565 1.0000\n Ca Ca4 1.0 0.907563 0.25357299999999994 0.9425190000000001 1.0000\n Ti Ti1 1.0 0.551831 0.2972 0.601271 1.0000\n Ti Ti2 1.0 0.14474000000000006 0.407102 0.29688 1.0000\n Ti Ti3 1.0 0.8511769999999997 0.5727700000000001 0.731249 1.0000\n Ti Ti4 1.0 0.4440000000000002 0.682798 0.427082 1.0000\n O O1 1.0 0.8475599999999991 0.736878 0.570193 1.0000\n O O2 1.0 0.3914829999999999 0.4125619999999999 0.812287 1.0000\n O O3 1.0 0.6042289999999999 0.56742 0.215958 1.0000\n O O4 1.0 0.14835600000000007 0.243047 0.458004 1.0000\n O O5 1.0 0.07541100000000006 0.138851 0.717185 1.0000\n O O6 1.0 0.765387 0.259621 0.198895 1.0000\n O O7 1.0 0.920993 0.841048 0.311018 1.0000\n O O8 1.0 0.23083700000000007 0.72029 0.82928 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ti4O8Se\n_chemical_formula_sum \"Ca4 Ti4 O8 Se1\"\n_cell_length_a 2.98719992\n_cell_length_b 8.43779539\n_cell_length_c 9.04107259\n_cell_angle_alpha 85.8211923\n_cell_angle_beta 80.76044051\n_cell_angle_gamma 79.79836391000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33371500000000004 0.048815 0.276918 1.0000\n Ca Ca2 1.0 0.662834 0.9310320000000001 0.751226 1.0000\n Ca Ca3 1.0 0.08815900000000002 0.726331 0.08565 1.0000\n Ca Ca4 1.0 0.907563 0.25357299999999994 0.9425190000000001 1.0000\n Ti Ti1 1.0 0.551831 0.2972 0.601271 1.0000\n Ti Ti2 1.0 0.14474000000000006 0.407102 0.29688 1.0000\n Ti Ti3 1.0 0.8511769999999997 0.5727700000000001 0.731249 1.0000\n Ti Ti4 1.0 0.4440000000000002 0.682798 0.427082 1.0000\n O O1 1.0 0.8475599999999991 0.736878 0.570193 1.0000\n O O2 1.0 0.3914829999999999 0.4125619999999999 0.812287 1.0000\n O O3 1.0 0.6042289999999999 0.56742 0.215958 1.0000\n O O4 1.0 0.14835600000000007 0.243047 0.458004 1.0000\n O O5 1.0 0.07541100000000006 0.138851 0.717185 1.0000\n O O6 1.0 0.765387 0.259621 0.198895 1.0000\n O O7 1.0 0.920993 0.841048 0.311018 1.0000\n O O8 1.0 0.23083700000000007 0.72029 0.82928 1.0000\n Se Se1 1.0 0.12231463500000007 0.205849028 0.550531617 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "527553cf-bfd4-47af-84b7-5b51e7a90232", "mp_id": "mp-1246600", "action_prompt": "Insert a Sr atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.08 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Cu2N6\n_chemical_formula_sum \"Ba6 Cu2 N6\"\n_cell_length_a 8.09362701\n_cell_length_b 8.09295231\n_cell_length_c 5.704156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99708753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9275830000000002 0.6372490000000001 0.25 1.0000\n Ba Ba2 1.0 0.709599 0.072384 0.25 1.0000\n Ba Ba3 1.0 0.362842 0.29035900000000003 0.25 1.0000\n Ba Ba4 1.0 0.072417 0.362751 0.75 1.0000\n Ba Ba5 1.0 0.2904010000000001 0.927616 0.75 1.0000\n Ba Ba6 1.0 0.637158 0.709641 0.75 1.0000\n Cu Cu1 1.0 0.666657 0.333326 0.75 1.0000\n Cu Cu2 1.0 0.333343 0.666674 0.25 1.0000\n N N1 1.0 0.8899120000000001 0.5795570000000001 0.75 1.0000\n N N2 1.0 0.689654 0.11009 0.75 1.0000\n N N3 1.0 0.420444 0.310388 0.75 1.0000\n N N4 1.0 0.110088 0.420443 0.25 1.0000\n N N5 1.0 0.310346 0.88991 0.25 1.0000\n N N6 1.0 0.579556 0.689612 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Cu2N6Sr\n_chemical_formula_sum \"Ba6 Cu2 N6 Sr1\"\n_cell_length_a 8.09362701\n_cell_length_b 8.09295231\n_cell_length_c 5.704156\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99708753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.9275830000000002 0.6372490000000001 0.25 1.0000\n Ba Ba2 1.0 0.709599 0.072384 0.25 1.0000\n Ba Ba3 1.0 0.362842 0.29035900000000003 0.25 1.0000\n Ba Ba4 1.0 0.072417 0.362751 0.75 1.0000\n Ba Ba5 1.0 0.2904010000000001 0.927616 0.75 1.0000\n Ba Ba6 1.0 0.637158 0.709641 0.75 1.0000\n Cu Cu1 1.0 0.666657 0.333326 0.75 1.0000\n Cu Cu2 1.0 0.333343 0.666674 0.25 1.0000\n N N1 1.0 0.8899120000000001 0.5795570000000001 0.75 1.0000\n N N2 1.0 0.689654 0.11009 0.75 1.0000\n N N3 1.0 0.420444 0.310388 0.75 1.0000\n N N4 1.0 0.110088 0.420443 0.25 1.0000\n N N5 1.0 0.310346 0.88991 0.25 1.0000\n N N6 1.0 0.579556 0.689612 0.25 1.0000\n Sr Sr1 1.0 0.7751029300000001 0.5435887 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01e6f996-f7bf-4779-9340-97f7d88feb2e", "mp_id": "mp-571569", "action_prompt": "Insert a Ge atom in the line between atoms at indices 12 and 5, and the inserted atom must be 7.22 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd9I18\n_chemical_formula_sum \"Cd9 I18\"\n_cell_length_a 4.28636008\n_cell_length_b 4.28635996\n_cell_length_c 64.37281574\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.666667 0.333333 0.5831455800000004 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.36161072000000016 1.0000\n Cd Cd3 1.0 0.0 0.0 0.47211347000000015 1.0000\n Cd Cd4 1.0 0.0 0.0 0.91603571 1.0000\n Cd Cd5 1.0 0.666667 0.333333 0.02829749 1.0000\n Cd Cd6 1.0 0.0 0.0 0.13938888000000008 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.69386453 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8049193500000004 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.25070037 1.0000\n I I1 1.0 0.0 0.0 0.55638661 1.0000\n I I2 1.0 0.333333 0.666667 0.72059003 1.0000\n I I3 1.0 0.0 0.0 0.22386741 1.0000\n I I4 1.0 0.333333 0.666667 0.27751813000000014 1.0000\n I I5 1.0 0.0 0.0 0.66700463 1.0000\n I I6 1.0 0.333333 0.666667 0.05501449 1.0000\n I I7 1.0 0.333333 0.666667 0.60992768 1.0000\n I I8 1.0 0.666667 0.333333 0.8891934700000004 1.0000\n I I9 1.0 0.333333 0.666667 0.9428102900000004 1.0000\n I I10 1.0 0.666667 0.333333 0.11271708 1.0000\n I I11 1.0 0.0 0.0 0.00160441 1.0000\n I I12 1.0 0.666667 0.333333 0.44528281000000014 1.0000\n I I13 1.0 0.333333 0.666667 0.16609868 1.0000\n I I14 1.0 0.666667 0.333333 0.77808349 1.0000\n I I15 1.0 0.333333 0.666667 0.3882700900000002 1.0000\n I I16 1.0 0.0 0.0 0.3349375 1.0000\n I I17 1.0 0.333333 0.666667 0.83169703 1.0000\n I I18 1.0 0.333333 0.666667 0.49891909 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd9I18Ge\n_chemical_formula_sum \"Cd9 I18 Ge1\"\n_cell_length_a 4.28636008\n_cell_length_b 4.28635996\n_cell_length_c 64.37281574\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.666667 0.333333 0.5831455800000004 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.36161072000000016 1.0000\n Cd Cd3 1.0 0.0 0.0 0.47211347000000015 1.0000\n Cd Cd4 1.0 0.0 0.0 0.91603571 1.0000\n Cd Cd5 1.0 0.666667 0.333333 0.02829749 1.0000\n Cd Cd6 1.0 0.0 0.0 0.13938888000000008 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.69386453 1.0000\n Cd Cd8 1.0 0.0 0.0 0.8049193500000004 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.25070037 1.0000\n I I1 1.0 0.0 0.0 0.55638661 1.0000\n I I2 1.0 0.333333 0.666667 0.72059003 1.0000\n I I3 1.0 0.0 0.0 0.22386741 1.0000\n I I4 1.0 0.333333 0.666667 0.27751813000000014 1.0000\n I I5 1.0 0.0 0.0 0.66700463 1.0000\n I I6 1.0 0.333333 0.666667 0.05501449 1.0000\n I I7 1.0 0.333333 0.666667 0.60992768 1.0000\n I I8 1.0 0.666667 0.333333 0.8891934700000004 1.0000\n I I9 1.0 0.333333 0.666667 0.9428102900000004 1.0000\n I I10 1.0 0.666667 0.333333 0.11271708 1.0000\n I I11 1.0 0.0 0.0 0.00160441 1.0000\n I I12 1.0 0.666667 0.333333 0.44528281000000014 1.0000\n I I13 1.0 0.333333 0.666667 0.16609868 1.0000\n I I14 1.0 0.666667 0.333333 0.77808349 1.0000\n I I15 1.0 0.333333 0.666667 0.3882700900000002 1.0000\n I I16 1.0 0.0 0.0 0.3349375 1.0000\n I I17 1.0 0.333333 0.666667 0.83169703 1.0000\n I I18 1.0 0.333333 0.666667 0.49891909 1.0000\n Ge Ge1 1.0 0.07266659400000001 0.14533340600000003 0.16950105650000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98ccc6e5-3a32-4f54-89c2-9f157fdfc451", "mp_id": "mp-772150", "action_prompt": "Insert a Mc atom in the line between atoms at indices 23 and 9, and the inserted atom must be 5.10 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti26O44\n_chemical_formula_sum \"Li4 Ti26 O44\"\n_cell_length_a 7.67994716\n_cell_length_b 7.67994716\n_cell_length_c 14.056681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.84195336\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.665889 0.6658889999999998 0.912819 1.0000\n Li Li2 1.0 0.165889 0.165889 0.587181 1.0000\n Li Li3 1.0 0.834111 0.834111 0.412819 1.0000\n Li Li4 1.0 0.334111 0.334111 0.087181 1.0000\n Ti Ti1 1.0 0.05652499999999998 0.798892 0.17764799999999997 1.0000\n Ti Ti2 1.0 0.201108 0.9434749999999996 0.8223519999999996 1.0000\n Ti Ti3 1.0 0.23838199999999998 0.7616179999999998 0.4999999999999998 1.0000\n Ti Ti4 1.0 0.074022 0.567394 0.6514109999999996 1.0000\n Ti Ti5 1.0 0.432606 0.925978 0.348589 1.0000\n Ti Ti6 1.0 0.067394 0.574022 0.8485889999999998 1.0000\n Ti Ti7 1.0 0.42597799999999997 0.932606 0.151411 1.0000\n Ti Ti8 1.0 0.261618 0.738382 0.0 1.0000\n Ti Ti9 1.0 0.298892 0.556525 0.32235199999999986 1.0000\n Ti Ti10 1.0 0.443475 0.701108 0.6776479999999998 1.0000\n Ti Ti11 1.0 0.0 0.0 0.0 1.0000\n Ti Ti12 1.0 0.337536 0.33753599999999995 0.8386449999999996 1.0000\n Ti Ti13 1.0 0.837536 0.837536 0.6613549999999999 1.0000\n Ti Ti14 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999998 1.0000\n Ti Ti15 1.0 0.662464 0.662464 0.161355 1.0000\n Ti Ti16 1.0 0.162464 0.162464 0.3386449999999998 1.0000\n Ti Ti17 1.0 0.7011079999999996 0.443475 0.6776479999999998 1.0000\n Ti Ti18 1.0 0.5565249999999998 0.298892 0.32235199999999986 1.0000\n Ti Ti19 1.0 0.738382 0.261618 0.0 1.0000\n Ti Ti20 1.0 0.574022 0.067394 0.8485889999999998 1.0000\n Ti Ti21 1.0 0.932606 0.425978 0.151411 1.0000\n Ti Ti22 1.0 0.9259779999999996 0.432606 0.348589 1.0000\n Ti Ti23 1.0 0.567394 0.07402199999999996 0.6514109999999996 1.0000\n Ti Ti24 1.0 0.761618 0.23838199999999993 0.4999999999999998 1.0000\n Ti Ti25 1.0 0.943475 0.20110799999999993 0.8223519999999996 1.0000\n Ti Ti26 1.0 0.798892 0.056525 0.17764799999999997 1.0000\n O O1 1.0 0.025065999999999967 0.7821039999999998 0.578668 1.0000\n O O2 1.0 0.217896 0.9749339999999996 0.421331 1.0000\n O O3 1.0 0.03705699999999995 0.7887169999999997 0.91968 1.0000\n O O4 1.0 0.21128299999999986 0.9629429999999997 0.08031999999999999 1.0000\n O O5 1.0 0.101784 0.599075 0.09068699999999996 1.0000\n O O6 1.0 0.4009249999999999 0.8982159999999997 0.909313 1.0000\n O O7 1.0 0.22480799999999998 0.7248079999999997 0.75 1.0000\n O O8 1.0 0.27519199999999994 0.7751919999999997 0.24999999999999992 1.0000\n O O9 1.0 0.09907499999999997 0.6017839999999998 0.4093129999999998 1.0000\n O O10 1.0 0.39821599999999985 0.900925 0.590687 1.0000\n O O11 1.0 0.118099 0.375835 0.754323 1.0000\n O O12 1.0 0.12416499999999998 0.381901 0.254323 1.0000\n O O13 1.0 0.618099 0.8758349999999997 0.745677 1.0000\n O O14 1.0 0.6241649999999996 0.8819009999999997 0.24567699999999995 1.0000\n O O15 1.0 0.288717 0.537057 0.58032 1.0000\n O O16 1.0 0.46294299999999994 0.7112829999999997 0.41967999999999983 1.0000\n O O17 1.0 0.282104 0.5250659999999999 0.9213309999999997 1.0000\n O O18 1.0 0.474934 0.717896 0.078669 1.0000\n O O19 1.0 0.155502 0.155502 0.9043939999999997 1.0000\n O O20 1.0 0.49654999999999994 0.4965499999999998 0.7550449999999996 1.0000\n O O21 1.0 0.9965499999999998 0.9965499999999997 0.7449549999999999 1.0000\n O O22 1.0 0.655502 0.6555019999999998 0.5956059999999997 1.0000\n O O23 1.0 0.344498 0.344498 0.4043939999999999 1.0000\n O O24 1.0 0.50345 0.50345 0.244955 1.0000\n O O25 1.0 0.844498 0.8444979999999996 0.09560599999999998 1.0000\n O O26 1.0 0.00345 0.0034499999999999986 0.255045 1.0000\n O O27 1.0 0.525066 0.282104 0.9213309999999997 1.0000\n O O28 1.0 0.717896 0.474934 0.078669 1.0000\n O O29 1.0 0.537057 0.288717 0.58032 1.0000\n O O30 1.0 0.711283 0.462943 0.41967999999999983 1.0000\n O O31 1.0 0.875835 0.6180989999999996 0.745677 1.0000\n O O32 1.0 0.881901 0.6241649999999996 0.24567699999999995 1.0000\n O O33 1.0 0.3758349999999998 0.118099 0.754323 1.0000\n O O34 1.0 0.381901 0.12416499999999996 0.254323 1.0000\n O O35 1.0 0.900925 0.39821599999999985 0.590687 1.0000\n O O36 1.0 0.6017839999999997 0.099075 0.4093129999999998 1.0000\n O O37 1.0 0.7248079999999997 0.224808 0.75 1.0000\n O O38 1.0 0.775192 0.275192 0.24999999999999992 1.0000\n O O39 1.0 0.898216 0.400925 0.909313 1.0000\n O O40 1.0 0.599075 0.10178399999999996 0.09068699999999996 1.0000\n O O41 1.0 0.788717 0.037057 0.91968 1.0000\n O O42 1.0 0.962943 0.211283 0.08031999999999999 1.0000\n O O43 1.0 0.7821039999999997 0.02506599999999999 0.578668 1.0000\n O O44 1.0 0.974934 0.21789599999999992 0.421331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti26O44Mc\n_chemical_formula_sum \"Li4 Ti26 O44 Mc1\"\n_cell_length_a 7.67994716\n_cell_length_b 7.67994716\n_cell_length_c 14.056681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.84195336\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.665889 0.6658889999999998 0.912819 1.0000\n Li Li2 1.0 0.165889 0.165889 0.587181 1.0000\n Li Li3 1.0 0.834111 0.834111 0.412819 1.0000\n Li Li4 1.0 0.334111 0.334111 0.087181 1.0000\n Ti Ti1 1.0 0.05652499999999998 0.798892 0.17764799999999997 1.0000\n Ti Ti2 1.0 0.201108 0.9434749999999996 0.8223519999999996 1.0000\n Ti Ti3 1.0 0.23838199999999998 0.7616179999999998 0.4999999999999998 1.0000\n Ti Ti4 1.0 0.074022 0.567394 0.6514109999999996 1.0000\n Ti Ti5 1.0 0.432606 0.925978 0.348589 1.0000\n Ti Ti6 1.0 0.067394 0.574022 0.8485889999999998 1.0000\n Ti Ti7 1.0 0.42597799999999997 0.932606 0.151411 1.0000\n Ti Ti8 1.0 0.261618 0.738382 0.0 1.0000\n Ti Ti9 1.0 0.298892 0.556525 0.32235199999999986 1.0000\n Ti Ti10 1.0 0.443475 0.701108 0.6776479999999998 1.0000\n Ti Ti11 1.0 0.0 0.0 0.0 1.0000\n Ti Ti12 1.0 0.337536 0.33753599999999995 0.8386449999999996 1.0000\n Ti Ti13 1.0 0.837536 0.837536 0.6613549999999999 1.0000\n Ti Ti14 1.0 0.49999999999999994 0.4999999999999998 0.4999999999999998 1.0000\n Ti Ti15 1.0 0.662464 0.662464 0.161355 1.0000\n Ti Ti16 1.0 0.162464 0.162464 0.3386449999999998 1.0000\n Ti Ti17 1.0 0.7011079999999996 0.443475 0.6776479999999998 1.0000\n Ti Ti18 1.0 0.5565249999999998 0.298892 0.32235199999999986 1.0000\n Ti Ti19 1.0 0.738382 0.261618 0.0 1.0000\n Ti Ti20 1.0 0.574022 0.067394 0.8485889999999998 1.0000\n Ti Ti21 1.0 0.932606 0.425978 0.151411 1.0000\n Ti Ti22 1.0 0.9259779999999996 0.432606 0.348589 1.0000\n Ti Ti23 1.0 0.567394 0.07402199999999996 0.6514109999999996 1.0000\n Ti Ti24 1.0 0.761618 0.23838199999999993 0.4999999999999998 1.0000\n Ti Ti25 1.0 0.943475 0.20110799999999993 0.8223519999999996 1.0000\n Ti Ti26 1.0 0.798892 0.056525 0.17764799999999997 1.0000\n O O1 1.0 0.025065999999999967 0.7821039999999998 0.578668 1.0000\n O O2 1.0 0.217896 0.9749339999999996 0.421331 1.0000\n O O3 1.0 0.03705699999999995 0.7887169999999997 0.91968 1.0000\n O O4 1.0 0.21128299999999986 0.9629429999999997 0.08031999999999999 1.0000\n O O5 1.0 0.101784 0.599075 0.09068699999999996 1.0000\n O O6 1.0 0.4009249999999999 0.8982159999999997 0.909313 1.0000\n O O7 1.0 0.22480799999999998 0.7248079999999997 0.75 1.0000\n O O8 1.0 0.27519199999999994 0.7751919999999997 0.24999999999999992 1.0000\n O O9 1.0 0.09907499999999997 0.6017839999999998 0.4093129999999998 1.0000\n O O10 1.0 0.39821599999999985 0.900925 0.590687 1.0000\n O O11 1.0 0.118099 0.375835 0.754323 1.0000\n O O12 1.0 0.12416499999999998 0.381901 0.254323 1.0000\n O O13 1.0 0.618099 0.8758349999999997 0.745677 1.0000\n O O14 1.0 0.6241649999999996 0.8819009999999997 0.24567699999999995 1.0000\n O O15 1.0 0.288717 0.537057 0.58032 1.0000\n O O16 1.0 0.46294299999999994 0.7112829999999997 0.41967999999999983 1.0000\n O O17 1.0 0.282104 0.5250659999999999 0.9213309999999997 1.0000\n O O18 1.0 0.474934 0.717896 0.078669 1.0000\n O O19 1.0 0.155502 0.155502 0.9043939999999997 1.0000\n O O20 1.0 0.49654999999999994 0.4965499999999998 0.7550449999999996 1.0000\n O O21 1.0 0.9965499999999998 0.9965499999999997 0.7449549999999999 1.0000\n O O22 1.0 0.655502 0.6555019999999998 0.5956059999999997 1.0000\n O O23 1.0 0.344498 0.344498 0.4043939999999999 1.0000\n O O24 1.0 0.50345 0.50345 0.244955 1.0000\n O O25 1.0 0.844498 0.8444979999999996 0.09560599999999998 1.0000\n O O26 1.0 0.00345 0.0034499999999999986 0.255045 1.0000\n O O27 1.0 0.525066 0.282104 0.9213309999999997 1.0000\n O O28 1.0 0.717896 0.474934 0.078669 1.0000\n O O29 1.0 0.537057 0.288717 0.58032 1.0000\n O O30 1.0 0.711283 0.462943 0.41967999999999983 1.0000\n O O31 1.0 0.875835 0.6180989999999996 0.745677 1.0000\n O O32 1.0 0.881901 0.6241649999999996 0.24567699999999995 1.0000\n O O33 1.0 0.3758349999999998 0.118099 0.754323 1.0000\n O O34 1.0 0.381901 0.12416499999999996 0.254323 1.0000\n O O35 1.0 0.900925 0.39821599999999985 0.590687 1.0000\n O O36 1.0 0.6017839999999997 0.099075 0.4093129999999998 1.0000\n O O37 1.0 0.7248079999999997 0.224808 0.75 1.0000\n O O38 1.0 0.775192 0.275192 0.24999999999999992 1.0000\n O O39 1.0 0.898216 0.400925 0.909313 1.0000\n O O40 1.0 0.599075 0.10178399999999996 0.09068699999999996 1.0000\n O O41 1.0 0.788717 0.037057 0.91968 1.0000\n O O42 1.0 0.962943 0.211283 0.08031999999999999 1.0000\n O O43 1.0 0.7821039999999997 0.02506599999999999 0.578668 1.0000\n O O44 1.0 0.974934 0.21789599999999992 0.421331 1.0000\n Mc Mc1 1.0 0.133762268 0.507653732 0.8485889999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3970f27c-772e-4c58-88b8-41c7152ef663", "mp_id": "mp-2232113", "action_prompt": "Insert a Db atom in the line between atoms at indices 0 and 13, and the inserted atom must be 3.07 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe4Hg2O8\n_chemical_formula_sum \"Mg1 Fe4 Hg2 O8\"\n_cell_length_a 6.22845674\n_cell_length_b 6.557384129999999\n_cell_length_c 6.557384130000001\n_cell_angle_alpha 58.85205474\n_cell_angle_beta 61.64590332\n_cell_angle_gamma 61.64590332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.899935 0.350065 0.350065 1.0000\n Fe Fe1 1.0 0.503463 0.48724999999999996 0.005823000000000001 1.0000\n Fe Fe2 1.0 0.503463 0.005822999999999981 0.48725000000000007 1.0000\n Fe Fe3 1.0 0.9829590000000001 0.546534 0.546534 1.0000\n Fe Fe4 1.0 0.423973 0.546534 0.546534 1.0000\n Hg Hg1 1.0 0.20071900000000004 0.049280999999999985 0.049281000000000005 1.0000\n Hg Hg2 1.0 0.8477560000000001 0.9022439999999999 0.902244 1.0000\n O O1 1.0 0.28197699999999987 0.242341 0.242341 1.0000\n O O2 1.0 0.7333399999999999 0.242341 0.242341 1.0000\n O O3 1.0 0.28888700000000006 0.66113 0.261096 1.0000\n O O4 1.0 0.28888699999999995 0.2610959999999999 0.66113 1.0000\n O O5 1.0 0.723377 0.730384 0.322863 1.0000\n O O6 1.0 0.723377 0.32286300000000007 0.730384 1.0000\n O O7 1.0 0.705561 0.75314 0.75314 1.0000\n O O8 1.0 0.28816 0.75314 0.75314 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe4Hg2O8Db\n_chemical_formula_sum \"Mg1 Fe4 Hg2 O8 Db1\"\n_cell_length_a 6.22845674\n_cell_length_b 6.557384129999999\n_cell_length_c 6.557384130000001\n_cell_angle_alpha 58.85205474\n_cell_angle_beta 61.64590332\n_cell_angle_gamma 61.64590332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.899935 0.350065 0.350065 1.0000\n Fe Fe1 1.0 0.503463 0.48724999999999996 0.005823000000000001 1.0000\n Fe Fe2 1.0 0.503463 0.005822999999999981 0.48725000000000007 1.0000\n Fe Fe3 1.0 0.9829590000000001 0.546534 0.546534 1.0000\n Fe Fe4 1.0 0.423973 0.546534 0.546534 1.0000\n Hg Hg1 1.0 0.20071900000000004 0.049280999999999985 0.049281000000000005 1.0000\n Hg Hg2 1.0 0.8477560000000001 0.9022439999999999 0.902244 1.0000\n O O1 1.0 0.28197699999999987 0.242341 0.242341 1.0000\n O O2 1.0 0.7333399999999999 0.242341 0.242341 1.0000\n O O3 1.0 0.28888700000000006 0.66113 0.261096 1.0000\n O O4 1.0 0.28888699999999995 0.2610959999999999 0.66113 1.0000\n O O5 1.0 0.723377 0.730384 0.322863 1.0000\n O O6 1.0 0.723377 0.32286300000000007 0.730384 1.0000\n O O7 1.0 0.705561 0.75314 0.75314 1.0000\n O O8 1.0 0.28816 0.75314 0.75314 1.0000\n Db Db1 1.0 0.753571378 0.6535804750000002 0.6535804749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11f3a331-bdfb-4425-9ac8-142f9e38691e", "mp_id": "mp-766004", "action_prompt": "Insert a Os atom in the line between atoms at indices 3 and 39, and the inserted atom must be 0.55 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4C8O24\n_chemical_formula_sum \"Li8 V4 C8 O24\"\n_cell_length_a 4.904079\n_cell_length_b 13.0407102\n_cell_length_c 8.422585780000002\n_cell_angle_alpha 100.73298235\n_cell_angle_beta 89.99971249000001\n_cell_angle_gamma 90.00009645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.532182 0.040286999999999976 0.94041 1.0000\n Li Li2 1.0 0.532114 0.540524 0.940124 1.0000\n Li Li3 1.0 0.03217 0.4597149999999999 0.05958600000000002 1.0000\n Li Li4 1.0 0.032127 0.9594829999999999 0.059885 1.0000\n Li Li5 1.0 0.9643759999999999 0.2746549999999998 0.656013 1.0000\n Li Li6 1.0 0.964458 0.7743579999999997 0.655223 1.0000\n Li Li7 1.0 0.464395 0.225344 0.343988 1.0000\n Li Li8 1.0 0.46447599999999994 0.7256499999999998 0.344795 1.0000\n V V1 1.0 0.505182 0.604413 0.595396 1.0000\n V V2 1.0 0.00518 0.8955869999999997 0.404605 1.0000\n V V3 1.0 0.505314 0.104649 0.596277 1.0000\n V V4 1.0 0.005312 0.3953449999999999 0.40371600000000013 1.0000\n C C1 1.0 0.025995 0.103094 0.827913 1.0000\n C C2 1.0 0.025958999999999996 0.602989 0.827162 1.0000\n C C3 1.0 0.525989 0.396905 0.172083 1.0000\n C C4 1.0 0.525966 0.8970129999999998 0.17284 1.0000\n C C5 1.0 0.467816 0.369792 0.6037940000000003 1.0000\n C C6 1.0 0.46784000000000003 0.869837 0.604163 1.0000\n C C7 1.0 0.9678280000000001 0.130204 0.396204 1.0000\n C C8 1.0 0.9678449999999998 0.6301639999999997 0.39584 1.0000\n O O1 1.0 0.914007 0.05391700000000003 0.9299240000000003 1.0000\n O O2 1.0 0.9140590000000001 0.553976 0.9293530000000003 1.0000\n O O3 1.0 0.413995 0.4460819999999998 0.07007300000000002 1.0000\n O O4 1.0 0.41407 0.946024 0.070646 1.0000\n O O5 1.0 0.290393 0.10949600000000002 0.8194680000000003 1.0000\n O O6 1.0 0.290347 0.60943 0.818672 1.0000\n O O7 1.0 0.790387 0.3905049999999999 0.180528 1.0000\n O O8 1.0 0.790359 0.8905739999999996 0.18132900000000007 1.0000\n O O9 1.0 0.878 0.14903 0.733858 1.0000\n O O10 1.0 0.8779059999999999 0.648776 0.732945 1.0000\n O O11 1.0 0.377997 0.3509669999999998 0.26614 1.0000\n O O12 1.0 0.377917 0.851228 0.267059 1.0000\n O O13 1.0 0.566428 0.277118 0.600344 1.0000\n O O14 1.0 0.566262 0.77702 0.599706 1.0000\n O O15 1.0 0.06644 0.222878 0.39965000000000017 1.0000\n O O16 1.0 0.06627 0.7229809999999999 0.400291 1.0000\n O O17 1.0 0.132427 0.057583 0.42717000000000016 1.0000\n O O18 1.0 0.132507 0.5574349999999999 0.426228 1.0000\n O O19 1.0 0.632416 0.44241299999999983 0.572832 1.0000\n O O20 1.0 0.632505 0.9425649999999999 0.573775 1.0000\n O O21 1.0 0.21249499999999996 0.3895140000000001 0.633435 1.0000\n O O22 1.0 0.212669 0.8895529999999998 0.634233 1.0000\n O O23 1.0 0.712506 0.110481 0.366563 1.0000\n O O24 1.0 0.712671 0.6104479999999999 0.365774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4C8O24Os\n_chemical_formula_sum \"Li8 V4 C8 O24 Os1\"\n_cell_length_a 4.904079\n_cell_length_b 13.0407102\n_cell_length_c 8.422585780000002\n_cell_angle_alpha 100.73298235\n_cell_angle_beta 89.99971249000001\n_cell_angle_gamma 90.00009645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.532182 0.040286999999999976 0.94041 1.0000\n Li Li2 1.0 0.532114 0.540524 0.940124 1.0000\n Li Li3 1.0 0.03217 0.4597149999999999 0.05958600000000002 1.0000\n Li Li4 1.0 0.032127 0.9594829999999999 0.059885 1.0000\n Li Li5 1.0 0.9643759999999999 0.2746549999999998 0.656013 1.0000\n Li Li6 1.0 0.964458 0.7743579999999997 0.655223 1.0000\n Li Li7 1.0 0.464395 0.225344 0.343988 1.0000\n Li Li8 1.0 0.46447599999999994 0.7256499999999998 0.344795 1.0000\n V V1 1.0 0.505182 0.604413 0.595396 1.0000\n V V2 1.0 0.00518 0.8955869999999997 0.404605 1.0000\n V V3 1.0 0.505314 0.104649 0.596277 1.0000\n V V4 1.0 0.005312 0.3953449999999999 0.40371600000000013 1.0000\n C C1 1.0 0.025995 0.103094 0.827913 1.0000\n C C2 1.0 0.025958999999999996 0.602989 0.827162 1.0000\n C C3 1.0 0.525989 0.396905 0.172083 1.0000\n C C4 1.0 0.525966 0.8970129999999998 0.17284 1.0000\n C C5 1.0 0.467816 0.369792 0.6037940000000003 1.0000\n C C6 1.0 0.46784000000000003 0.869837 0.604163 1.0000\n C C7 1.0 0.9678280000000001 0.130204 0.396204 1.0000\n C C8 1.0 0.9678449999999998 0.6301639999999997 0.39584 1.0000\n O O1 1.0 0.914007 0.05391700000000003 0.9299240000000003 1.0000\n O O2 1.0 0.9140590000000001 0.553976 0.9293530000000003 1.0000\n O O3 1.0 0.413995 0.4460819999999998 0.07007300000000002 1.0000\n O O4 1.0 0.41407 0.946024 0.070646 1.0000\n O O5 1.0 0.290393 0.10949600000000002 0.8194680000000003 1.0000\n O O6 1.0 0.290347 0.60943 0.818672 1.0000\n O O7 1.0 0.790387 0.3905049999999999 0.180528 1.0000\n O O8 1.0 0.790359 0.8905739999999996 0.18132900000000007 1.0000\n O O9 1.0 0.878 0.14903 0.733858 1.0000\n O O10 1.0 0.8779059999999999 0.648776 0.732945 1.0000\n O O11 1.0 0.377997 0.3509669999999998 0.26614 1.0000\n O O12 1.0 0.377917 0.851228 0.267059 1.0000\n O O13 1.0 0.566428 0.277118 0.600344 1.0000\n O O14 1.0 0.566262 0.77702 0.599706 1.0000\n O O15 1.0 0.06644 0.222878 0.39965000000000017 1.0000\n O O16 1.0 0.06627 0.7229809999999999 0.400291 1.0000\n O O17 1.0 0.132427 0.057583 0.42717000000000016 1.0000\n O O18 1.0 0.132507 0.5574349999999999 0.426228 1.0000\n O O19 1.0 0.632416 0.44241299999999983 0.572832 1.0000\n O O20 1.0 0.632505 0.9425649999999999 0.573775 1.0000\n O O21 1.0 0.21249499999999996 0.3895140000000001 0.633435 1.0000\n O O22 1.0 0.212669 0.8895529999999998 0.634233 1.0000\n O O23 1.0 0.712506 0.110481 0.366563 1.0000\n O O24 1.0 0.712671 0.6104479999999999 0.365774 1.0000\n Os Os1 1.0 0.09456631200000001 0.9577235279999998 0.11332956 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25532431-af23-488f-993e-730ec70bc054", "mp_id": "mp-2230732", "action_prompt": "Insert a Rg atom in the line between atoms at indices 17 and 10, and the inserted atom must be 4.60 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O11F\n_chemical_formula_sum \"Mg1 Fe6 O11 F1\"\n_cell_length_a 4.85946056\n_cell_length_b 7.45549383\n_cell_length_c 5.51926505\n_cell_angle_alpha 95.12245838\n_cell_angle_beta 91.52087611\n_cell_angle_gamma 88.62284776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0031459999999999978 0.838223 0.335703 1.0000\n Fe Fe1 1.0 0.529071 0.656537 0.15735 1.0000\n Fe Fe2 1.0 0.493088 0.009047000000000005 0.48817200000000005 1.0000\n Fe Fe3 1.0 0.493739 0.328529 0.832198 1.0000\n Fe Fe4 1.0 0.9872320000000001 0.636861 0.723328 1.0000\n Fe Fe5 1.0 0.9895040000000002 0.317736 0.330264 1.0000\n Fe Fe6 1.0 0.0019510000000000035 0.02176900000000001 0.9398260000000002 1.0000\n O O1 1.0 0.8111320000000001 0.412641 0.624354 1.0000\n O O2 1.0 0.841615 0.769984 0.002799 1.0000\n O O3 1.0 0.83185 0.09278600000000001 0.288931 1.0000\n O O4 1.0 0.662982 0.09618600000000001 0.7837930000000001 1.0000\n O O5 1.0 0.6715900000000001 0.754647 0.4774300000000001 1.0000\n O O6 1.0 0.709334 0.421779 0.13523 1.0000\n O O7 1.0 0.330237 0.5617069999999998 0.873306 1.0000\n O O8 1.0 0.28750900000000007 0.235937 0.520912 1.0000\n O O9 1.0 0.3403 0.899489 0.184841 1.0000\n O O10 1.0 0.186085 0.241184 0.034791 1.0000\n O O11 1.0 0.165321 0.886186 0.665823 1.0000\n F F1 1.0 0.164316 0.568773 0.362854 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O11FRg\n_chemical_formula_sum \"Mg1 Fe6 O11 F1 Rg1\"\n_cell_length_a 4.85946056\n_cell_length_b 7.45549383\n_cell_length_c 5.51926505\n_cell_angle_alpha 95.12245838\n_cell_angle_beta 91.52087611\n_cell_angle_gamma 88.62284776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0031459999999999978 0.838223 0.335703 1.0000\n Fe Fe1 1.0 0.529071 0.656537 0.15735 1.0000\n Fe Fe2 1.0 0.493088 0.009047000000000005 0.48817200000000005 1.0000\n Fe Fe3 1.0 0.493739 0.328529 0.832198 1.0000\n Fe Fe4 1.0 0.9872320000000001 0.636861 0.723328 1.0000\n Fe Fe5 1.0 0.9895040000000002 0.317736 0.330264 1.0000\n Fe Fe6 1.0 0.0019510000000000035 0.02176900000000001 0.9398260000000002 1.0000\n O O1 1.0 0.8111320000000001 0.412641 0.624354 1.0000\n O O2 1.0 0.841615 0.769984 0.002799 1.0000\n O O3 1.0 0.83185 0.09278600000000001 0.288931 1.0000\n O O4 1.0 0.662982 0.09618600000000001 0.7837930000000001 1.0000\n O O5 1.0 0.6715900000000001 0.754647 0.4774300000000001 1.0000\n O O6 1.0 0.709334 0.421779 0.13523 1.0000\n O O7 1.0 0.330237 0.5617069999999998 0.873306 1.0000\n O O8 1.0 0.28750900000000007 0.235937 0.520912 1.0000\n O O9 1.0 0.3403 0.899489 0.184841 1.0000\n O O10 1.0 0.186085 0.241184 0.034791 1.0000\n O O11 1.0 0.165321 0.886186 0.665823 1.0000\n F F1 1.0 0.164316 0.568773 0.362854 1.0000\n Rg Rg1 1.0 0.52363692 0.31738600000000006 0.7507614000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cc76aa37-f2bf-4009-9505-a5b8258cfcae", "mp_id": "mp-2713621", "action_prompt": "Insert a Np atom in the line between atoms at indices 53 and 36, and the inserted atom must be 4.24 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Zr4Ti4Si8P4O48Np\n_chemical_formula_sum \"Na12 Zr4 Ti4 Si8 P4 O48 Np1\"\n_cell_length_a 15.70059751\n_cell_length_b 9.08334196\n_cell_length_c 9.0447651\n_cell_angle_alpha 89.98724374000001\n_cell_angle_beta 125.00184299\n_cell_angle_gamma 90.24312571999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24526250999999993 0.77404294 0.9980380900000001 1.0000\n Na Na2 1.0 0.73879474 0.72441603 0.48621077 1.0000\n Na Na3 1.0 0.73695043 0.2769726199999999 0.98574004 1.0000\n Na Na4 1.0 0.24510584 0.22906604999999997 0.49850278 1.0000\n Na Na5 1.0 0.5029748099999998 0.11745847999999999 0.7507056600000002 1.0000\n Na Na6 1.0 0.50139515 0.87526098 0.2542548 1.0000\n Na Na7 1.0 0.0015965999999999962 0.61041123 0.74696109 1.0000\n Na Na8 1.0 0.002960519999999962 0.40113883 0.25570434 1.0000\n Na Na9 1.0 0.80602622 0.9344240999999999 0.21109093 1.0000\n Na Na10 1.0 0.8068626699999994 0.06386013 0.71135398 1.0000\n Na Na11 1.0 0.31694477 0.43999322 0.23203838 1.0000\n Na Na12 1.0 0.3092064600000001 0.56771761 0.7066886000000003 1.0000\n Zr Zr1 1.0 0.8938727999999997 0.74501814 0.93140066 1.0000\n Zr Zr2 1.0 0.8927023599999997 0.2549758 0.43125949000000013 1.0000\n Zr Zr3 1.0 0.10654065999999995 0.25016249 0.06339359 1.0000\n Zr Zr4 1.0 0.39375053 0.24475638999999996 0.93417624 1.0000\n Ti Ti1 1.0 0.10593094999999995 0.7451453199999998 0.56055745 1.0000\n Ti Ti2 1.0 0.60607751 0.24590157 0.55725949 1.0000\n Ti Ti3 1.0 0.395283 0.75845723 0.4390293 1.0000\n Ti Ti4 1.0 0.60498047 0.75399742 0.05699122 1.0000\n Si Si1 1.0 0.35507349000000005 0.89032809 0.7527521000000003 1.0000\n Si Si2 1.0 0.64297899 0.89895314 0.7427973 1.0000\n Si Si3 1.0 0.64464396 0.09822927 0.24229252 1.0000\n Si Si4 1.0 0.35847916 0.10210696 0.26378894 1.0000\n Si Si5 1.0 0.8497648499999995 0.39121765 0.75676689 1.0000\n Si Si6 1.0 0.14841332 0.40239322 0.74153974 1.0000\n Si Si7 1.0 0.15043046 0.6087369 0.24796051 1.0000\n Si Si8 1.0 0.85233891 0.60947989 0.2572466 1.0000\n P P1 1.0 0.0041915200000001325 0.9551332599999999 0.7429161700000003 1.0000\n P P2 1.0 0.0055972399999999894 0.03570426 0.25437132 1.0000\n P P3 1.0 0.50621509 0.46864265 0.7471189 1.0000\n P P4 1.0 0.50433744 0.5385896199999998 0.25416992 1.0000\n O O1 1.0 0.15122523000000002 0.58455258 0.7384842900000002 1.0000\n O O2 1.0 0.8454611299999997 0.57122211 0.7468090700000003 1.0000\n O O3 1.0 0.84559274 0.42895187999999984 0.24799839 1.0000\n O O4 1.0 0.15444202999999992 0.4267842 0.25304649 1.0000\n O O5 1.0 0.64735429 0.08092595 0.73983272 1.0000\n O O6 1.0 0.35136591999999994 0.07049637 0.74683637 1.0000\n O O7 1.0 0.3537146 0.92104879 0.26612548 1.0000\n O O8 1.0 0.6457313500000001 0.91602095 0.2398719800000001 1.0000\n O O9 1.0 0.4378420399999998 0.5607804699999999 0.57336812 1.0000\n O O10 1.0 0.5670515599999998 0.5726546999999998 0.9150473600000003 1.0000\n O O11 1.0 0.56463699 0.4294808999999999 0.41510563 1.0000\n O O12 1.0 0.43276254999999986 0.44735265999999996 0.07858665 1.0000\n O O13 1.0 0.9397732599999997 0.04852323 0.57071207 1.0000\n O O14 1.0 0.06276509000000004 0.05781008 0.91048484 1.0000\n O O15 1.0 0.06026883000000004 0.9284557899999999 0.41600433000000014 1.0000\n O O16 1.0 0.94163339 0.94944903 0.07413241 1.0000\n O O17 1.0 0.25504552999999985 0.81434946 0.73434081 1.0000\n O O18 1.0 0.7445304199999997 0.84226299 0.75123023 1.0000\n O O19 1.0 0.7467143299999996 0.15450358999999994 0.25203247 1.0000\n O O20 1.0 0.26271741 0.18382466999999994 0.25280222 1.0000\n O O21 1.0 0.75009059 0.31119813 0.73616995 1.0000\n O O22 1.0 0.24823267000000002 0.34285119999999997 0.7468314400000003 1.0000\n O O23 1.0 0.25530139 0.66678649 0.26692022 1.0000\n O O24 1.0 0.75336361 0.6892504 0.23854023 1.0000\n O O25 1.0 0.36047226 0.8372724299999998 0.58239757 1.0000\n O O26 1.0 0.64458698 0.85938244 0.92499966 1.0000\n O O27 1.0 0.6440147699999996 0.14303513999999998 0.42094410000000015 1.0000\n O O28 1.0 0.35686676 0.14474247 0.08581770000000004 1.0000\n O O29 1.0 0.85628685 0.33555511 0.59139372 1.0000\n O O30 1.0 0.15147532000000002 0.36243382 0.9225809900000002 1.0000\n O O31 1.0 0.14248886999999996 0.65086961 0.4194495200000002 1.0000\n O O32 1.0 0.8564934999999997 0.6594752 0.08760285 1.0000\n O O33 1.0 0.4637534600000002 0.82631199 0.9345807700000003 1.0000\n O O34 1.0 0.53567411 0.83096067 0.56587644 1.0000\n O O35 1.0 0.5420149 0.1648642 0.06026969 1.0000\n O O36 1.0 0.4676859400000001 0.16982784 0.4408854900000001 1.0000\n O O37 1.0 0.9570388899999998 0.33416694 0.9443285700000003 1.0000\n O O38 1.0 0.041037409999999996 0.33980963 0.56254224 1.0000\n O O39 1.0 0.04475568999999999 0.66527391 0.061099430000000024 1.0000\n O O40 1.0 0.9640763599999993 0.66721166 0.44043895 1.0000\n O O41 1.0 0.08288207999999998 0.8530653299999998 0.74481566 1.0000\n O O42 1.0 0.92335418 0.85888019 0.74844664 1.0000\n O O43 1.0 0.92536083 0.13338866 0.25741273 1.0000\n O O44 1.0 0.08598829999999996 0.13888008 0.25971199 1.0000\n O O45 1.0 0.58133264 0.36453733 0.7407967900000001 1.0000\n O O46 1.0 0.42947086 0.37032019 0.76260873 1.0000\n O O47 1.0 0.4295821599999998 0.63819971 0.27104323 1.0000\n O O48 1.0 0.5800064699999997 0.63930735 0.24356500000000006 1.0000\n Np Np1 1.0 0.49928016898000005 0.17810021774999998 0.7424292451200002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc30c901-9104-4efe-88a1-13c1a813c0d0", "mp_id": "mp-1207428", "action_prompt": "Insert a Ba atom in the line between atoms at indices 6 and 5, and the inserted atom must be 2.43 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ni4As4\n_chemical_formula_sum \"Zr4 Ni4 As4\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ni4As4Ba\n_chemical_formula_sum \"Zr4 Ni4 As4 Ba1\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n Ba Ba1 1.0 0.75 0.37159918 0.21914981536 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7432dff-055f-4c48-b13f-32b6e68b8fe7", "mp_id": "mp-1194492", "action_prompt": "Insert a Sc atom in the line between atoms at indices 23 and 15, and the inserted atom must be 3.01 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Te2S2O18\n_chemical_formula_sum \"Al4 Te2 S2 O18\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Te2S2O18Sc\n_chemical_formula_sum \"Al4 Te2 S2 O18 Sc1\"\n_cell_length_a 9.533672\n_cell_length_b 5.032037\n_cell_length_c 7.23496088\n_cell_angle_alpha 86.72028688999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.926827 0.7540070000000001 0.064027 1.0000\n Al Al2 1.0 0.426827 0.24599300000000002 0.935973 1.0000\n Al Al3 1.0 0.073173 0.24599300000000002 0.935973 1.0000\n Al Al4 1.0 0.573173 0.7540070000000001 0.064027 1.0000\n Te Te1 1.0 0.25 0.6549620000000002 0.160421 1.0000\n Te Te2 1.0 0.75 0.34503800000000007 0.839579 1.0000\n S S1 1.0 0.25 0.042433000000000005 0.604512 1.0000\n S S2 1.0 0.75 0.957567 0.395488 1.0000\n O O1 1.0 0.25 0.410783 0.958473 1.0000\n O O2 1.0 0.75 0.5892170000000001 0.041527 1.0000\n O O3 1.0 0.11027600000000001 0.915461 0.059832 1.0000\n O O4 1.0 0.610276 0.084539 0.9401680000000001 1.0000\n O O5 1.0 0.8897239999999998 0.084539 0.9401680000000001 1.0000\n O O6 1.0 0.389724 0.915461 0.059832 1.0000\n O O7 1.0 0.032529 0.452254 0.148142 1.0000\n O O8 1.0 0.532529 0.547746 0.851858 1.0000\n O O9 1.0 0.967471 0.547746 0.851858 1.0000\n O O10 1.0 0.4674710000000001 0.452254 0.148142 1.0000\n O O11 1.0 0.25 0.13607 0.407931 1.0000\n O O12 1.0 0.75 0.86393 0.592069 1.0000\n O O13 1.0 0.25 0.7502530000000002 0.609994 1.0000\n O O14 1.0 0.75 0.24974700000000005 0.390006 1.0000\n O O15 1.0 0.12159 0.14336199999999996 0.6977760000000001 1.0000\n O O16 1.0 0.62159 0.8566380000000001 0.302224 1.0000\n O O17 1.0 0.87841 0.8566380000000001 0.302224 1.0000\n O O18 1.0 0.37841 0.14336199999999996 0.6977760000000001 1.0000\n Sc Sc1 1.0 0.558801995 0.6388691400000001 0.68971597 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75f9bfe7-5a0c-4e0e-964d-48cdb02fd6ce", "mp_id": "mp-850445", "action_prompt": "Insert a Si atom in the line between atoms at indices 55 and 61, and the inserted atom must be 4.13 angstrom from atom at 55 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na6Zn8As6H24O38\n_chemical_formula_sum \"Na6 Zn8 As6 H24 O38\"\n_cell_length_a 10.99717487\n_cell_length_b 10.99717487\n_cell_length_c 10.99717513\n_cell_angle_alpha 60.66908433\n_cell_angle_beta 60.66908433\n_cell_angle_gamma 60.669087479999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.663677 0.9475570000000001 0.061158 1.0000\n Na Na2 1.0 0.5611579999999998 0.447557 0.163677 1.0000\n Na Na3 1.0 0.947557 0.06115799999999997 0.663677 1.0000\n Na Na4 1.0 0.44755700000000004 0.163677 0.561158 1.0000\n Na Na5 1.0 0.16367699999999993 0.561158 0.447557 1.0000\n Na Na6 1.0 0.06115800000000009 0.663677 0.947557 1.0000\n Zn Zn1 1.0 0.989868 0.292457 0.005493 1.0000\n Zn Zn2 1.0 0.7924569999999999 0.48986799999999997 0.505493 1.0000\n Zn Zn3 1.0 0.5054930000000001 0.792457 0.489868 1.0000\n Zn Zn4 1.0 0.999133 0.9991329999999999 0.999133 1.0000\n Zn Zn5 1.0 0.49913300000000005 0.49913299999999994 0.499133 1.0000\n Zn Zn6 1.0 0.005492999999999992 0.989868 0.292457 1.0000\n Zn Zn7 1.0 0.48986799999999986 0.505493 0.792457 1.0000\n Zn Zn8 1.0 0.29245699999999986 0.005492999999999973 0.9898680000000001 1.0000\n As As1 1.0 0.83765 0.8042619999999999 0.308402 1.0000\n As As2 1.0 0.808402 0.304262 0.33765 1.0000\n As As3 1.0 0.33765 0.8084019999999998 0.304262 1.0000\n As As4 1.0 0.804262 0.308402 0.83765 1.0000\n As As5 1.0 0.308402 0.83765 0.804262 1.0000\n As As6 1.0 0.3042619999999997 0.3376499999999999 0.808402 1.0000\n H H1 1.0 0.749746 0.684606 0.009744 1.0000\n H H2 1.0 0.800277 0.618784 0.14616 1.0000\n H H3 1.0 0.451992 0.234093 0.031277 1.0000\n H H4 1.0 0.64616 0.11878400000000001 0.300277 1.0000\n H H5 1.0 0.9519920000000001 0.5312769999999999 0.734093 1.0000\n H H6 1.0 0.509744 0.184606 0.24974600000000002 1.0000\n H H7 1.0 0.30027700000000007 0.6461599999999998 0.118784 1.0000\n H H8 1.0 0.8838229999999998 0.675607 0.621311 1.0000\n H H9 1.0 0.38382299999999997 0.12131099999999999 0.175607 1.0000\n H H10 1.0 0.7340930000000001 0.9519919999999998 0.531277 1.0000\n H H11 1.0 0.24974600000000002 0.509744 0.184606 1.0000\n H H12 1.0 0.175607 0.383823 0.121311 1.0000\n H H13 1.0 0.621311 0.883823 0.675607 1.0000\n H H14 1.0 0.684606 0.009743999999999994 0.749746 1.0000\n H H15 1.0 0.03127700000000007 0.45199199999999995 0.234093 1.0000\n H H16 1.0 0.675607 0.621311 0.883823 1.0000\n H H17 1.0 0.12131100000000003 0.175607 0.383823 1.0000\n H H18 1.0 0.618784 0.14616 0.800277 1.0000\n H H19 1.0 0.23409299999999994 0.03127699999999999 0.451992 1.0000\n H H20 1.0 0.18460599999999996 0.249746 0.509744 1.0000\n H H21 1.0 0.531277 0.734093 0.951992 1.0000\n H H22 1.0 0.14615999999999998 0.800277 0.618784 1.0000\n H H23 1.0 0.11878400000000006 0.3002769999999999 0.64616 1.0000\n H H24 1.0 0.009744000000000063 0.7497459999999999 0.684606 1.0000\n O O1 1.0 0.9620159999999999 0.8089129999999999 0.134169 1.0000\n O O2 1.0 0.8061170000000001 0.69645 0.049287 1.0000\n O O3 1.0 0.806959 0.346067 0.165394 1.0000\n O O4 1.0 0.939481 0.135318 0.388135 1.0000\n O O5 1.0 0.8557399999999997 0.4399910000000001 0.326871 1.0000\n O O6 1.0 0.8268710000000001 0.939991 0.35574 1.0000\n O O7 1.0 0.888135 0.635318 0.439481 1.0000\n O O8 1.0 0.665394 0.846067 0.306959 1.0000\n O O9 1.0 0.45809 0.16886699999999996 0.131933 1.0000\n O O10 1.0 0.95809 0.631933 0.668867 1.0000\n O O11 1.0 0.38813499999999984 0.939481 0.135318 1.0000\n O O12 1.0 0.5492869999999997 0.19645 0.306117 1.0000\n O O13 1.0 0.8460669999999999 0.306959 0.665394 1.0000\n O O14 1.0 0.6341689999999999 0.30891300000000005 0.4620159999999999 1.0000\n O O15 1.0 0.4620159999999999 0.634169 0.308913 1.0000\n O O16 1.0 0.9399909999999999 0.35574 0.826871 1.0000\n O O17 1.0 0.3061169999999999 0.549287 0.19645 1.0000\n O O18 1.0 0.6688669999999999 0.95809 0.631933 1.0000\n O O19 1.0 0.072983 0.072983 0.072983 1.0000\n O O20 1.0 0.572983 0.572983 0.572983 1.0000\n O O21 1.0 0.13193300000000002 0.45808999999999994 0.168867 1.0000\n O O22 1.0 0.6964499999999998 0.04928699999999997 0.806117 1.0000\n O O23 1.0 0.326871 0.85574 0.439991 1.0000\n O O24 1.0 0.8089129999999992 0.134169 0.962016 1.0000\n O O25 1.0 0.1653940000000001 0.806959 0.346067 1.0000\n O O26 1.0 0.4394809999999999 0.8881350000000001 0.635318 1.0000\n O O27 1.0 0.635318 0.4394809999999999 0.8881350000000001 1.0000\n O O28 1.0 0.16886700000000002 0.13193299999999997 0.45809000000000005 1.0000\n O O29 1.0 0.631933 0.6688670000000001 0.95809 1.0000\n O O30 1.0 0.30891299999999994 0.4620159999999999 0.634169 1.0000\n O O31 1.0 0.19644999999999982 0.306117 0.549287 1.0000\n O O32 1.0 0.43999100000000013 0.326871 0.85574 1.0000\n O O33 1.0 0.3460670000000001 0.16539399999999999 0.806959 1.0000\n O O34 1.0 0.306959 0.6653939999999999 0.846067 1.0000\n O O35 1.0 0.35574 0.826871 0.9399909999999999 1.0000\n O O36 1.0 0.04928699999999999 0.806117 0.69645 1.0000\n O O37 1.0 0.13416900000000004 0.962016 0.808913 1.0000\n O O38 1.0 0.13531799999999994 0.388135 0.9394809999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na6Zn8As6H24O38Si\n_chemical_formula_sum \"Na6 Zn8 As6 H24 O38 Si1\"\n_cell_length_a 10.99717487\n_cell_length_b 10.99717487\n_cell_length_c 10.99717513\n_cell_angle_alpha 60.66908433\n_cell_angle_beta 60.66908433\n_cell_angle_gamma 60.669087479999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.663677 0.9475570000000001 0.061158 1.0000\n Na Na2 1.0 0.5611579999999998 0.447557 0.163677 1.0000\n Na Na3 1.0 0.947557 0.06115799999999997 0.663677 1.0000\n Na Na4 1.0 0.44755700000000004 0.163677 0.561158 1.0000\n Na Na5 1.0 0.16367699999999993 0.561158 0.447557 1.0000\n Na Na6 1.0 0.06115800000000009 0.663677 0.947557 1.0000\n Zn Zn1 1.0 0.989868 0.292457 0.005493 1.0000\n Zn Zn2 1.0 0.7924569999999999 0.48986799999999997 0.505493 1.0000\n Zn Zn3 1.0 0.5054930000000001 0.792457 0.489868 1.0000\n Zn Zn4 1.0 0.999133 0.9991329999999999 0.999133 1.0000\n Zn Zn5 1.0 0.49913300000000005 0.49913299999999994 0.499133 1.0000\n Zn Zn6 1.0 0.005492999999999992 0.989868 0.292457 1.0000\n Zn Zn7 1.0 0.48986799999999986 0.505493 0.792457 1.0000\n Zn Zn8 1.0 0.29245699999999986 0.005492999999999973 0.9898680000000001 1.0000\n As As1 1.0 0.83765 0.8042619999999999 0.308402 1.0000\n As As2 1.0 0.808402 0.304262 0.33765 1.0000\n As As3 1.0 0.33765 0.8084019999999998 0.304262 1.0000\n As As4 1.0 0.804262 0.308402 0.83765 1.0000\n As As5 1.0 0.308402 0.83765 0.804262 1.0000\n As As6 1.0 0.3042619999999997 0.3376499999999999 0.808402 1.0000\n H H1 1.0 0.749746 0.684606 0.009744 1.0000\n H H2 1.0 0.800277 0.618784 0.14616 1.0000\n H H3 1.0 0.451992 0.234093 0.031277 1.0000\n H H4 1.0 0.64616 0.11878400000000001 0.300277 1.0000\n H H5 1.0 0.9519920000000001 0.5312769999999999 0.734093 1.0000\n H H6 1.0 0.509744 0.184606 0.24974600000000002 1.0000\n H H7 1.0 0.30027700000000007 0.6461599999999998 0.118784 1.0000\n H H8 1.0 0.8838229999999998 0.675607 0.621311 1.0000\n H H9 1.0 0.38382299999999997 0.12131099999999999 0.175607 1.0000\n H H10 1.0 0.7340930000000001 0.9519919999999998 0.531277 1.0000\n H H11 1.0 0.24974600000000002 0.509744 0.184606 1.0000\n H H12 1.0 0.175607 0.383823 0.121311 1.0000\n H H13 1.0 0.621311 0.883823 0.675607 1.0000\n H H14 1.0 0.684606 0.009743999999999994 0.749746 1.0000\n H H15 1.0 0.03127700000000007 0.45199199999999995 0.234093 1.0000\n H H16 1.0 0.675607 0.621311 0.883823 1.0000\n H H17 1.0 0.12131100000000003 0.175607 0.383823 1.0000\n H H18 1.0 0.618784 0.14616 0.800277 1.0000\n H H19 1.0 0.23409299999999994 0.03127699999999999 0.451992 1.0000\n H H20 1.0 0.18460599999999996 0.249746 0.509744 1.0000\n H H21 1.0 0.531277 0.734093 0.951992 1.0000\n H H22 1.0 0.14615999999999998 0.800277 0.618784 1.0000\n H H23 1.0 0.11878400000000006 0.3002769999999999 0.64616 1.0000\n H H24 1.0 0.009744000000000063 0.7497459999999999 0.684606 1.0000\n O O1 1.0 0.9620159999999999 0.8089129999999999 0.134169 1.0000\n O O2 1.0 0.8061170000000001 0.69645 0.049287 1.0000\n O O3 1.0 0.806959 0.346067 0.165394 1.0000\n O O4 1.0 0.939481 0.135318 0.388135 1.0000\n O O5 1.0 0.8557399999999997 0.4399910000000001 0.326871 1.0000\n O O6 1.0 0.8268710000000001 0.939991 0.35574 1.0000\n O O7 1.0 0.888135 0.635318 0.439481 1.0000\n O O8 1.0 0.665394 0.846067 0.306959 1.0000\n O O9 1.0 0.45809 0.16886699999999996 0.131933 1.0000\n O O10 1.0 0.95809 0.631933 0.668867 1.0000\n O O11 1.0 0.38813499999999984 0.939481 0.135318 1.0000\n O O12 1.0 0.5492869999999997 0.19645 0.306117 1.0000\n O O13 1.0 0.8460669999999999 0.306959 0.665394 1.0000\n O O14 1.0 0.6341689999999999 0.30891300000000005 0.4620159999999999 1.0000\n O O15 1.0 0.4620159999999999 0.634169 0.308913 1.0000\n O O16 1.0 0.9399909999999999 0.35574 0.826871 1.0000\n O O17 1.0 0.3061169999999999 0.549287 0.19645 1.0000\n O O18 1.0 0.6688669999999999 0.95809 0.631933 1.0000\n O O19 1.0 0.072983 0.072983 0.072983 1.0000\n O O20 1.0 0.572983 0.572983 0.572983 1.0000\n O O21 1.0 0.13193300000000002 0.45808999999999994 0.168867 1.0000\n O O22 1.0 0.6964499999999998 0.04928699999999997 0.806117 1.0000\n O O23 1.0 0.326871 0.85574 0.439991 1.0000\n O O24 1.0 0.8089129999999992 0.134169 0.962016 1.0000\n O O25 1.0 0.1653940000000001 0.806959 0.346067 1.0000\n O O26 1.0 0.4394809999999999 0.8881350000000001 0.635318 1.0000\n O O27 1.0 0.635318 0.4394809999999999 0.8881350000000001 1.0000\n O O28 1.0 0.16886700000000002 0.13193299999999997 0.45809000000000005 1.0000\n O O29 1.0 0.631933 0.6688670000000001 0.95809 1.0000\n O O30 1.0 0.30891299999999994 0.4620159999999999 0.634169 1.0000\n O O31 1.0 0.19644999999999982 0.306117 0.549287 1.0000\n O O32 1.0 0.43999100000000013 0.326871 0.85574 1.0000\n O O33 1.0 0.3460670000000001 0.16539399999999999 0.806959 1.0000\n O O34 1.0 0.306959 0.6653939999999999 0.846067 1.0000\n O O35 1.0 0.35574 0.826871 0.9399909999999999 1.0000\n O O36 1.0 0.04928699999999999 0.806117 0.69645 1.0000\n O O37 1.0 0.13416900000000004 0.962016 0.808913 1.0000\n O O38 1.0 0.13531799999999994 0.388135 0.9394809999999999 1.0000\n Si Si1 1.0 0.5926945399999998 0.47292532000000004 0.424388208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6e42e361-dd56-4fe8-8303-215dfb1ebe4b", "mp_id": "mp-772149", "action_prompt": "Insert a Tl atom in the line between atoms at indices 27 and 11, and the inserted atom must be 1.69 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm8Ge8O28\n_chemical_formula_sum \"Sm8 Ge8 O28\"\n_cell_length_a 6.90826558\n_cell_length_b 6.90239741\n_cell_length_c 12.435522049999998\n_cell_angle_alpha 93.65715325999999\n_cell_angle_beta 91.28990938\n_cell_angle_gamma 91.89077831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.68265895 0.17235739000000005 0.8854634300000002 1.0000\n Sm Sm2 1.0 0.95523712 0.67360637 0.88428306 1.0000\n Sm Sm3 1.0 0.36806005 0.23793211999999997 0.62942243 1.0000\n Sm Sm4 1.0 0.88298678 0.91933237 0.6381350800000001 1.0000\n Sm Sm5 1.0 0.11701322000000001 0.08066762999999999 0.36186492000000003 1.0000\n Sm Sm6 1.0 0.6319399500000001 0.7620678799999999 0.37057757000000013 1.0000\n Sm Sm7 1.0 0.04476288 0.32639363 0.11571694000000003 1.0000\n Sm Sm8 1.0 0.31734105000000007 0.82764261 0.11453657000000002 1.0000\n Ge Ge1 1.0 0.16270677 0.14926489000000004 0.8840518500000002 1.0000\n Ge Ge2 1.0 0.49145688 0.67346642 0.8330409800000003 1.0000\n Ge Ge3 1.0 0.85636528 0.38579465 0.61712117 1.0000\n Ge Ge4 1.0 0.3788166 0.73556336 0.5997637 1.0000\n Ge Ge5 1.0 0.6211834 0.26443664 0.4002363000000001 1.0000\n Ge Ge6 1.0 0.14363471999999997 0.61420535 0.38287883000000006 1.0000\n Ge Ge7 1.0 0.5085431200000001 0.32653358 0.16695902000000007 1.0000\n Ge Ge8 1.0 0.8372932299999999 0.8507351099999998 0.11594815 1.0000\n O O1 1.0 0.76764628 0.90755531 0.98675478 1.0000\n O O2 1.0 0.0001557799999999975 0.33879543 0.91715145 1.0000\n O O3 1.0 0.29903736 0.72303521 0.91658652 1.0000\n O O4 1.0 0.65617555 0.51168004 0.8792657900000004 1.0000\n O O5 1.0 0.36357609 0.21170820000000004 0.8119954800000002 1.0000\n O O6 1.0 0.9969856000000002 0.9875610700000002 0.8122030000000003 1.0000\n O O7 1.0 0.62147086 0.86880409 0.7815956900000001 1.0000\n O O8 1.0 0.39120589 0.56806312 0.70221403 1.0000\n O O9 1.0 0.70846173 0.22085357000000003 0.6852914500000001 1.0000\n O O10 1.0 0.93227303 0.59914796 0.6888832700000002 1.0000\n O O11 1.0 0.22312863 0.92275062 0.61895859 1.0000\n O O12 1.0 0.03796411 0.22980861 0.57127591 1.0000\n O O13 1.0 0.5911293900000001 0.83642062 0.5517289100000001 1.0000\n O O14 1.0 0.70322464 0.4414747 0.5053376600000001 1.0000\n O O15 1.0 0.29677536000000004 0.5585253 0.49466234 1.0000\n O O16 1.0 0.4088706100000001 0.16357938 0.44827109000000015 1.0000\n O O17 1.0 0.96203589 0.77019139 0.42872409000000006 1.0000\n O O18 1.0 0.7768713700000001 0.07724938000000003 0.38104141000000014 1.0000\n O O19 1.0 0.06772697 0.40085204 0.31111673000000006 1.0000\n O O20 1.0 0.29153827 0.77914643 0.31470855000000003 1.0000\n O O21 1.0 0.60879411 0.43193688 0.29778597000000007 1.0000\n O O22 1.0 0.37852914 0.13119591 0.21840431000000002 1.0000\n O O23 1.0 0.0030144000000000017 0.012438929999999999 0.18779700000000002 1.0000\n O O24 1.0 0.63642391 0.7882918 0.18800452 1.0000\n O O25 1.0 0.34382445000000006 0.4883199600000001 0.12073421000000004 1.0000\n O O26 1.0 0.70096264 0.27696479 0.08341348000000001 1.0000\n O O27 1.0 0.99984422 0.66120457 0.08284855000000002 1.0000\n O O28 1.0 0.23235372 0.09244469 0.013245220000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm8Ge8O28Tl\n_chemical_formula_sum \"Sm8 Ge8 O28 Tl1\"\n_cell_length_a 6.90826558\n_cell_length_b 6.90239741\n_cell_length_c 12.435522049999998\n_cell_angle_alpha 93.65715325999999\n_cell_angle_beta 91.28990938\n_cell_angle_gamma 91.89077831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.68265895 0.17235739000000005 0.8854634300000002 1.0000\n Sm Sm2 1.0 0.95523712 0.67360637 0.88428306 1.0000\n Sm Sm3 1.0 0.36806005 0.23793211999999997 0.62942243 1.0000\n Sm Sm4 1.0 0.88298678 0.91933237 0.6381350800000001 1.0000\n Sm Sm5 1.0 0.11701322000000001 0.08066762999999999 0.36186492000000003 1.0000\n Sm Sm6 1.0 0.6319399500000001 0.7620678799999999 0.37057757000000013 1.0000\n Sm Sm7 1.0 0.04476288 0.32639363 0.11571694000000003 1.0000\n Sm Sm8 1.0 0.31734105000000007 0.82764261 0.11453657000000002 1.0000\n Ge Ge1 1.0 0.16270677 0.14926489000000004 0.8840518500000002 1.0000\n Ge Ge2 1.0 0.49145688 0.67346642 0.8330409800000003 1.0000\n Ge Ge3 1.0 0.85636528 0.38579465 0.61712117 1.0000\n Ge Ge4 1.0 0.3788166 0.73556336 0.5997637 1.0000\n Ge Ge5 1.0 0.6211834 0.26443664 0.4002363000000001 1.0000\n Ge Ge6 1.0 0.14363471999999997 0.61420535 0.38287883000000006 1.0000\n Ge Ge7 1.0 0.5085431200000001 0.32653358 0.16695902000000007 1.0000\n Ge Ge8 1.0 0.8372932299999999 0.8507351099999998 0.11594815 1.0000\n O O1 1.0 0.76764628 0.90755531 0.98675478 1.0000\n O O2 1.0 0.0001557799999999975 0.33879543 0.91715145 1.0000\n O O3 1.0 0.29903736 0.72303521 0.91658652 1.0000\n O O4 1.0 0.65617555 0.51168004 0.8792657900000004 1.0000\n O O5 1.0 0.36357609 0.21170820000000004 0.8119954800000002 1.0000\n O O6 1.0 0.9969856000000002 0.9875610700000002 0.8122030000000003 1.0000\n O O7 1.0 0.62147086 0.86880409 0.7815956900000001 1.0000\n O O8 1.0 0.39120589 0.56806312 0.70221403 1.0000\n O O9 1.0 0.70846173 0.22085357000000003 0.6852914500000001 1.0000\n O O10 1.0 0.93227303 0.59914796 0.6888832700000002 1.0000\n O O11 1.0 0.22312863 0.92275062 0.61895859 1.0000\n O O12 1.0 0.03796411 0.22980861 0.57127591 1.0000\n O O13 1.0 0.5911293900000001 0.83642062 0.5517289100000001 1.0000\n O O14 1.0 0.70322464 0.4414747 0.5053376600000001 1.0000\n O O15 1.0 0.29677536000000004 0.5585253 0.49466234 1.0000\n O O16 1.0 0.4088706100000001 0.16357938 0.44827109000000015 1.0000\n O O17 1.0 0.96203589 0.77019139 0.42872409000000006 1.0000\n O O18 1.0 0.7768713700000001 0.07724938000000003 0.38104141000000014 1.0000\n O O19 1.0 0.06772697 0.40085204 0.31111673000000006 1.0000\n O O20 1.0 0.29153827 0.77914643 0.31470855000000003 1.0000\n O O21 1.0 0.60879411 0.43193688 0.29778597000000007 1.0000\n O O22 1.0 0.37852914 0.13119591 0.21840431000000002 1.0000\n O O23 1.0 0.0030144000000000017 0.012438929999999999 0.18779700000000002 1.0000\n O O24 1.0 0.63642391 0.7882918 0.18800452 1.0000\n O O25 1.0 0.34382445000000006 0.4883199600000001 0.12073421000000004 1.0000\n O O26 1.0 0.70096264 0.27696479 0.08341348000000001 1.0000\n O O27 1.0 0.99984422 0.66120457 0.08284855000000002 1.0000\n O O28 1.0 0.23235372 0.09244469 0.013245220000000004 1.0000\n Tl Tl1 1.0 0.17703192592 0.436156548 0.58289892832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d735df8-cc73-4d34-bffb-ef809116137e", "mp_id": "mp-28481", "action_prompt": "Insert a Rg atom in the line between atoms at indices 0 and 9, and the inserted atom must be 4.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Cl8O32\n_chemical_formula_sum \"Ti2 Cl8 O32\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Cl8O32Rg\n_chemical_formula_sum \"Ti2 Cl8 O32 Rg1\"\n_cell_length_a 7.36965456\n_cell_length_b 7.36959662\n_cell_length_c 12.98710817\n_cell_angle_alpha 73.70079455\n_cell_angle_beta 73.7011985\n_cell_angle_gamma 64.01522777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.035697430000000016 0.9643046 0.7499980100000001 1.0000\n Ti Ti2 1.0 0.9643176499999999 0.03567986 0.25000062 1.0000\n Cl Cl1 1.0 0.3308408500000002 0.7855056699999999 0.58484505 1.0000\n Cl Cl2 1.0 0.2144960200000001 0.6691612499999998 0.9151532400000002 1.0000\n Cl Cl3 1.0 0.66915837 0.21450559 0.4151472500000001 1.0000\n Cl Cl4 1.0 0.78549772 0.33083785 0.08484978000000003 1.0000\n Cl Cl5 1.0 0.9918765200000002 0.3614253999999998 0.66008164 1.0000\n Cl Cl6 1.0 0.63857675 0.008127779999999986 0.83991811 1.0000\n Cl Cl7 1.0 0.00811794000000007 0.63857434 0.33992445 1.0000\n Cl Cl8 1.0 0.3614265000000001 0.9918722399999997 0.16008041 1.0000\n O O1 1.0 0.33415673000000007 0.89332015 0.6684185600000001 1.0000\n O O2 1.0 0.10667838000000004 0.66584486 0.83158293 1.0000\n O O3 1.0 0.66584069 0.10668376 0.33157837 1.0000\n O O4 1.0 0.8933190400000001 0.33415688 0.16841245 1.0000\n O O5 1.0 0.45961841000000003 0.5769972199999999 0.6040581900000002 1.0000\n O O6 1.0 0.42299556000000016 0.54037505 0.89594912 1.0000\n O O7 1.0 0.54037573 0.42301049 0.3959362800000001 1.0000\n O O8 1.0 0.57699898 0.45962576 0.10405528000000003 1.0000\n O O9 1.0 0.10883637999999991 0.81473956 0.61777074 1.0000\n O O10 1.0 0.18526617000000012 0.8911676499999999 0.88222745 1.0000\n O O11 1.0 0.21574144 0.92689481 0.13041933 1.0000\n O O12 1.0 0.07309868999999991 0.78425294 0.36958265 1.0000\n O O13 1.0 0.7842751200000001 0.07309402999999999 0.86957425 1.0000\n O O14 1.0 0.9269070199999999 0.21573287 0.63042502 1.0000\n O O15 1.0 0.53735412 0.82115078 0.18649285000000002 1.0000\n O O16 1.0 0.17883650999999995 0.46263648 0.31352013000000006 1.0000\n O O17 1.0 0.46264356999999995 0.17884266999999998 0.8135083900000001 1.0000\n O O18 1.0 0.8211578500000001 0.53736391 0.68649106 1.0000\n O O19 1.0 0.22409622 0.07562415999999998 0.25989648 1.0000\n O O20 1.0 0.9243769500000006 0.77589466 0.24010574 1.0000\n O O21 1.0 0.77591972 0.9243726399999999 0.74010527 1.0000\n O O22 1.0 0.07563434999999993 0.22408199000000006 0.7598921 1.0000\n O O23 1.0 0.3992087600000001 0.14864594 0.07804605 1.0000\n O O24 1.0 0.8513403900000004 0.60079856 0.42195668 1.0000\n O O25 1.0 0.60079614 0.85134514 0.9219560200000002 1.0000\n O O26 1.0 0.14865295000000014 0.39921314999999996 0.5780437 1.0000\n O O27 1.0 0.89190238 0.37088212999999987 0.9789275300000002 1.0000\n O O28 1.0 0.62911541 0.10810602 0.52106835 1.0000\n O O29 1.0 0.10808071999999998 0.62911564 0.021079160000000003 1.0000\n O O30 1.0 0.37087822000000004 0.8919250499999999 0.47892256 1.0000\n O O31 1.0 0.81472988 0.10883754999999998 0.11777243 1.0000\n O O32 1.0 0.8911627700000001 0.18526992000000003 0.38222334 1.0000\n Rg Rg1 1.0 0.25165580341000016 0.9825819453199998 0.3588826412 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d18b79d2-8b22-4c0e-9c57-1f9f10ec053c", "mp_id": "mp-765641", "action_prompt": "Insert a Yb atom in the line between atoms at indices 27 and 6, and the inserted atom must be 4.62 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe8P8O32\n_chemical_formula_sum \"Li8 Fe8 P8 O32\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe8P8O32Yb\n_chemical_formula_sum \"Li8 Fe8 P8 O32 Yb1\"\n_cell_length_a 4.935367\n_cell_length_b 7.702235\n_cell_length_c 18.4794473\n_cell_angle_alpha 89.25448525\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.773708 0.015715999999999994 0.5864970000000002 1.0000\n Li Li2 1.0 0.726292 0.015716 0.086497 1.0000\n Li Li3 1.0 0.353261 0.510786 0.8141580000000003 1.0000\n Li Li4 1.0 0.146739 0.510786 0.314158 1.0000\n Li Li5 1.0 0.853261 0.4892139999999998 0.685842 1.0000\n Li Li6 1.0 0.646739 0.4892139999999998 0.185842 1.0000\n Li Li7 1.0 0.273708 0.984284 0.913503 1.0000\n Li Li8 1.0 0.226292 0.984284 0.413503 1.0000\n Fe Fe1 1.0 0.779873 0.1660369999999999 0.7733990000000001 1.0000\n Fe Fe2 1.0 0.720127 0.1660369999999999 0.27339900000000006 1.0000\n Fe Fe3 1.0 0.225332 0.342688 0.517339 1.0000\n Fe Fe4 1.0 0.274668 0.342688 0.017339 1.0000\n Fe Fe5 1.0 0.725332 0.657312 0.982661 1.0000\n Fe Fe6 1.0 0.774668 0.657312 0.48266100000000006 1.0000\n Fe Fe7 1.0 0.279873 0.833963 0.726601 1.0000\n Fe Fe8 1.0 0.220127 0.833963 0.22660099999999997 1.0000\n P P1 1.0 0.351484 0.24522099999999997 0.682277 1.0000\n P P2 1.0 0.148516 0.2452209999999999 0.182277 1.0000\n P P3 1.0 0.718145 0.24992 0.936202 1.0000\n P P4 1.0 0.781855 0.24992000000000003 0.4362019999999999 1.0000\n P P5 1.0 0.218145 0.75008 0.5637980000000001 1.0000\n P P6 1.0 0.281855 0.75008 0.063798 1.0000\n P P7 1.0 0.8514840000000001 0.754779 0.8177230000000001 1.0000\n P P8 1.0 0.648516 0.754779 0.317723 1.0000\n O O1 1.0 0.468346 0.068756 0.711945 1.0000\n O O2 1.0 0.031654 0.068756 0.211945 1.0000\n O O3 1.0 0.60284 0.17417699999999992 0.007736000000000001 1.0000\n O O4 1.0 0.603225 0.14579 0.871738 1.0000\n O O5 1.0 0.433962 0.252951 0.602477 1.0000\n O O6 1.0 0.040119 0.258121 0.694282 1.0000\n O O7 1.0 0.8971600000000001 0.17417699999999992 0.507736 1.0000\n O O8 1.0 0.896775 0.14579 0.37173800000000007 1.0000\n O O9 1.0 0.066038 0.252951 0.102477 1.0000\n O O10 1.0 0.459881 0.258121 0.19428200000000004 1.0000\n O O11 1.0 0.032571 0.24684699999999998 0.935315 1.0000\n O O12 1.0 0.46742899999999993 0.24684699999999998 0.43531500000000006 1.0000\n O O13 1.0 0.501636 0.38683399999999984 0.727246 1.0000\n O O14 1.0 0.998364 0.38683399999999984 0.227246 1.0000\n O O15 1.0 0.597952 0.4393369999999998 0.9294020000000001 1.0000\n O O16 1.0 0.9020480000000001 0.4393369999999998 0.429402 1.0000\n O O17 1.0 0.097952 0.5606629999999999 0.570598 1.0000\n O O18 1.0 0.402048 0.560663 0.070598 1.0000\n O O19 1.0 0.0016360000000000003 0.6131659999999997 0.7727540000000002 1.0000\n O O20 1.0 0.498364 0.6131659999999997 0.272754 1.0000\n O O21 1.0 0.532571 0.753153 0.564685 1.0000\n O O22 1.0 0.9674290000000001 0.753153 0.064685 1.0000\n O O23 1.0 0.540119 0.741879 0.805718 1.0000\n O O24 1.0 0.933962 0.747049 0.897523 1.0000\n O O25 1.0 0.103225 0.8542099999999997 0.628262 1.0000\n O O26 1.0 0.10284 0.825823 0.49226400000000003 1.0000\n O O27 1.0 0.959881 0.741879 0.305718 1.0000\n O O28 1.0 0.566038 0.747049 0.397523 1.0000\n O O29 1.0 0.396775 0.8542099999999997 0.128262 1.0000\n O O30 1.0 0.39716 0.825823 0.992264 1.0000\n O O31 1.0 0.968346 0.931244 0.7880550000000001 1.0000\n O O32 1.0 0.531654 0.931244 0.288055 1.0000\n Yb Yb1 1.0 0.37651730400000005 0.722673872 0.90047232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6682461f-0e0f-44d8-97c4-16adca4cf355", "mp_id": "mp-1192384", "action_prompt": "Insert a Rf atom in the line between atoms at indices 22 and 1, and the inserted atom must be 1.80 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy4W4Br4O16\n_chemical_formula_sum \"Dy4 W4 Br4 O16\"\n_cell_length_a 6.994129\n_cell_length_b 7.32133539\n_cell_length_c 11.08389912\n_cell_angle_alpha 104.39430596000001\n_cell_angle_beta 107.88295586\n_cell_angle_gamma 93.82427121\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.6556220000000003 0.11558999999999992 0.730849 1.0000\n Dy Dy2 1.0 0.344378 0.8844099999999998 0.269151 1.0000\n Dy Dy3 1.0 0.383056 0.65745 0.767791 1.0000\n Dy Dy4 1.0 0.6169439999999999 0.34254999999999997 0.232209 1.0000\n W W1 1.0 0.729189 0.813577 0.132837 1.0000\n W W2 1.0 0.270811 0.186423 0.867163 1.0000\n W W3 1.0 0.768555 0.590454 0.626757 1.0000\n W W4 1.0 0.23144500000000004 0.4095459999999999 0.373243 1.0000\n Br Br1 1.0 0.262835 0.0006100000000000034 0.518944 1.0000\n Br Br2 1.0 0.737165 0.9993899999999997 0.481056 1.0000\n Br Br3 1.0 0.191777 0.7187209999999998 0.981224 1.0000\n Br Br4 1.0 0.808223 0.281279 0.018776 1.0000\n O O1 1.0 0.659274 0.7299589999999997 0.9558159999999999 1.0000\n O O2 1.0 0.340726 0.270041 0.044184 1.0000\n O O3 1.0 0.0020000000000000204 0.8752940000000001 0.206065 1.0000\n O O4 1.0 0.998 0.12470599999999996 0.7939349999999998 1.0000\n O O5 1.0 0.6302510000000003 0.639583 0.200029 1.0000\n O O6 1.0 0.369749 0.360417 0.799971 1.0000\n O O7 1.0 0.398269 0.9830549999999997 0.816914 1.0000\n O O8 1.0 0.601731 0.016945 0.183086 1.0000\n O O9 1.0 0.03925299999999998 0.6500139999999996 0.670603 1.0000\n O O10 1.0 0.9607470000000002 0.34998599999999996 0.329397 1.0000\n O O11 1.0 0.718861 0.406391 0.700301 1.0000\n O O12 1.0 0.281139 0.593609 0.299699 1.0000\n O O13 1.0 0.66473 0.5012929999999997 0.447554 1.0000\n O O14 1.0 0.33527 0.49870699999999984 0.552446 1.0000\n O O15 1.0 0.655491 0.791939 0.703116 1.0000\n O O16 1.0 0.344509 0.2080609999999999 0.296884 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy4W4Br4O16Rf\n_chemical_formula_sum \"Dy4 W4 Br4 O16 Rf1\"\n_cell_length_a 6.994129\n_cell_length_b 7.32133539\n_cell_length_c 11.08389912\n_cell_angle_alpha 104.39430596000001\n_cell_angle_beta 107.88295586\n_cell_angle_gamma 93.82427121\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.6556220000000003 0.11558999999999992 0.730849 1.0000\n Dy Dy2 1.0 0.344378 0.8844099999999998 0.269151 1.0000\n Dy Dy3 1.0 0.383056 0.65745 0.767791 1.0000\n Dy Dy4 1.0 0.6169439999999999 0.34254999999999997 0.232209 1.0000\n W W1 1.0 0.729189 0.813577 0.132837 1.0000\n W W2 1.0 0.270811 0.186423 0.867163 1.0000\n W W3 1.0 0.768555 0.590454 0.626757 1.0000\n W W4 1.0 0.23144500000000004 0.4095459999999999 0.373243 1.0000\n Br Br1 1.0 0.262835 0.0006100000000000034 0.518944 1.0000\n Br Br2 1.0 0.737165 0.9993899999999997 0.481056 1.0000\n Br Br3 1.0 0.191777 0.7187209999999998 0.981224 1.0000\n Br Br4 1.0 0.808223 0.281279 0.018776 1.0000\n O O1 1.0 0.659274 0.7299589999999997 0.9558159999999999 1.0000\n O O2 1.0 0.340726 0.270041 0.044184 1.0000\n O O3 1.0 0.0020000000000000204 0.8752940000000001 0.206065 1.0000\n O O4 1.0 0.998 0.12470599999999996 0.7939349999999998 1.0000\n O O5 1.0 0.6302510000000003 0.639583 0.200029 1.0000\n O O6 1.0 0.369749 0.360417 0.799971 1.0000\n O O7 1.0 0.398269 0.9830549999999997 0.816914 1.0000\n O O8 1.0 0.601731 0.016945 0.183086 1.0000\n O O9 1.0 0.03925299999999998 0.6500139999999996 0.670603 1.0000\n O O10 1.0 0.9607470000000002 0.34998599999999996 0.329397 1.0000\n O O11 1.0 0.718861 0.406391 0.700301 1.0000\n O O12 1.0 0.281139 0.593609 0.299699 1.0000\n O O13 1.0 0.66473 0.5012929999999997 0.447554 1.0000\n O O14 1.0 0.33527 0.49870699999999984 0.552446 1.0000\n O O15 1.0 0.655491 0.791939 0.703116 1.0000\n O O16 1.0 0.344509 0.2080609999999999 0.296884 1.0000\n Rf Rf1 1.0 0.617001624 0.536412168 0.5830282 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3e1b85d-1f9e-454d-bc65-b3c54f8a8a67", "mp_id": "mp-1200475", "action_prompt": "Insert a Nd atom in the line between atoms at indices 18 and 48, and the inserted atom must be 0.38 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2B16O34\n_chemical_formula_sum \"U2 B16 O34\"\n_cell_length_a 8.97706869\n_cell_length_b 8.97706869\n_cell_length_c 11.125183349999999\n_cell_angle_alpha 89.98961474\n_cell_angle_beta 89.98961474\n_cell_angle_gamma 136.85945971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.00818500000000005 0.47127700000000006 0.245972 1.0000\n U U2 1.0 0.471277 0.008185 0.745972 1.0000\n B B1 1.0 0.49093900000000007 0.8930810000000001 0.310431 1.0000\n B B2 1.0 0.893081 0.490939 0.8104310000000001 1.0000\n B B3 1.0 0.20600499999999983 0.66712 0.9474 1.0000\n B B4 1.0 0.66712 0.206005 0.4474 1.0000\n B B5 1.0 0.870271 0.273741 0.9833080000000001 1.0000\n B B6 1.0 0.273741 0.870271 0.48330800000000007 1.0000\n B B7 1.0 0.5419540000000003 0.9259500000000003 0.082367 1.0000\n B B8 1.0 0.9259500000000002 0.541954 0.582367 1.0000\n B B9 1.0 0.839022 0.964539 0.9936500000000001 1.0000\n B B10 1.0 0.964539 0.839022 0.49365000000000003 1.0000\n B B11 1.0 0.7446680000000002 0.8864790000000002 0.415502 1.0000\n B B12 1.0 0.886479 0.744668 0.915502 1.0000\n B B13 1.0 0.11471200000000006 0.9944530000000001 0.077148 1.0000\n B B14 1.0 0.9944529999999999 0.11471200000000001 0.577148 1.0000\n B B15 1.0 0.401065 0.284738 0.21356100000000006 1.0000\n B B16 1.0 0.2847380000000001 0.4010650000000001 0.713561 1.0000\n O O1 1.0 0.8646360000000001 0.41475000000000006 0.47078200000000003 1.0000\n O O2 1.0 0.4147500000000002 0.864636 0.970782 1.0000\n O O3 1.0 0.07447600000000001 0.495627 0.027055 1.0000\n O O4 1.0 0.49562700000000004 0.074476 0.527055 1.0000\n O O5 1.0 0.09829899999999998 0.351918 0.276278 1.0000\n O O6 1.0 0.351918 0.09829900000000003 0.776278 1.0000\n O O7 1.0 0.636222 0.844369 0.063519 1.0000\n O O8 1.0 0.8443690000000001 0.636222 0.563519 1.0000\n O O9 1.0 0.404808 0.83026 0.18823800000000002 1.0000\n O O10 1.0 0.8302599999999999 0.40480800000000006 0.688238 1.0000\n O O11 1.0 0.648613 0.13438 0.332807 1.0000\n O O12 1.0 0.13438 0.648613 0.8328070000000001 1.0000\n O O13 1.0 0.28902 0.771274 0.385282 1.0000\n O O14 1.0 0.771274 0.28902 0.885282 1.0000\n O O15 1.0 0.730737 0.166455 0.09026000000000002 1.0000\n O O16 1.0 0.16645500000000013 0.7307370000000002 0.59026 1.0000\n O O17 1.0 0.816107 0.794233 0.408149 1.0000\n O O18 1.0 0.794233 0.816107 0.9081490000000001 1.0000\n O O19 1.0 0.906304 0.579261 0.217515 1.0000\n O O20 1.0 0.579261 0.906304 0.717515 1.0000\n O O21 1.0 0.585186 0.82011 0.34066900000000006 1.0000\n O O22 1.0 0.82011 0.585186 0.840669 1.0000\n O O23 1.0 0.917205 0.16105900000000004 0.934747 1.0000\n O O24 1.0 0.16105900000000006 0.917205 0.434747 1.0000\n O O25 1.0 0.05299000000000006 0.838351 0.998834 1.0000\n O O26 1.0 0.838351 0.05299 0.49883400000000006 1.0000\n O O27 1.0 0.283544 0.09180000000000002 0.15456000000000003 1.0000\n O O28 1.0 0.09179999999999999 0.283544 0.6545600000000001 1.0000\n O O29 1.0 0.009138999999999998 0.053674 0.080945 1.0000\n O O30 1.0 0.053674 0.009139 0.580945 1.0000\n O O31 1.0 0.45943199999999995 0.333566 0.331175 1.0000\n O O32 1.0 0.333566 0.459432 0.831175 1.0000\n O O33 1.0 0.505319 0.4808580000000001 0.164045 1.0000\n O O34 1.0 0.480858 0.505319 0.664045 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2B16O34Nd\n_chemical_formula_sum \"U2 B16 O34 Nd1\"\n_cell_length_a 8.97706869\n_cell_length_b 8.97706869\n_cell_length_c 11.125183349999999\n_cell_angle_alpha 89.98961474\n_cell_angle_beta 89.98961474\n_cell_angle_gamma 136.85945971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.00818500000000005 0.47127700000000006 0.245972 1.0000\n U U2 1.0 0.471277 0.008185 0.745972 1.0000\n B B1 1.0 0.49093900000000007 0.8930810000000001 0.310431 1.0000\n B B2 1.0 0.893081 0.490939 0.8104310000000001 1.0000\n B B3 1.0 0.20600499999999983 0.66712 0.9474 1.0000\n B B4 1.0 0.66712 0.206005 0.4474 1.0000\n B B5 1.0 0.870271 0.273741 0.9833080000000001 1.0000\n B B6 1.0 0.273741 0.870271 0.48330800000000007 1.0000\n B B7 1.0 0.5419540000000003 0.9259500000000003 0.082367 1.0000\n B B8 1.0 0.9259500000000002 0.541954 0.582367 1.0000\n B B9 1.0 0.839022 0.964539 0.9936500000000001 1.0000\n B B10 1.0 0.964539 0.839022 0.49365000000000003 1.0000\n B B11 1.0 0.7446680000000002 0.8864790000000002 0.415502 1.0000\n B B12 1.0 0.886479 0.744668 0.915502 1.0000\n B B13 1.0 0.11471200000000006 0.9944530000000001 0.077148 1.0000\n B B14 1.0 0.9944529999999999 0.11471200000000001 0.577148 1.0000\n B B15 1.0 0.401065 0.284738 0.21356100000000006 1.0000\n B B16 1.0 0.2847380000000001 0.4010650000000001 0.713561 1.0000\n O O1 1.0 0.8646360000000001 0.41475000000000006 0.47078200000000003 1.0000\n O O2 1.0 0.4147500000000002 0.864636 0.970782 1.0000\n O O3 1.0 0.07447600000000001 0.495627 0.027055 1.0000\n O O4 1.0 0.49562700000000004 0.074476 0.527055 1.0000\n O O5 1.0 0.09829899999999998 0.351918 0.276278 1.0000\n O O6 1.0 0.351918 0.09829900000000003 0.776278 1.0000\n O O7 1.0 0.636222 0.844369 0.063519 1.0000\n O O8 1.0 0.8443690000000001 0.636222 0.563519 1.0000\n O O9 1.0 0.404808 0.83026 0.18823800000000002 1.0000\n O O10 1.0 0.8302599999999999 0.40480800000000006 0.688238 1.0000\n O O11 1.0 0.648613 0.13438 0.332807 1.0000\n O O12 1.0 0.13438 0.648613 0.8328070000000001 1.0000\n O O13 1.0 0.28902 0.771274 0.385282 1.0000\n O O14 1.0 0.771274 0.28902 0.885282 1.0000\n O O15 1.0 0.730737 0.166455 0.09026000000000002 1.0000\n O O16 1.0 0.16645500000000013 0.7307370000000002 0.59026 1.0000\n O O17 1.0 0.816107 0.794233 0.408149 1.0000\n O O18 1.0 0.794233 0.816107 0.9081490000000001 1.0000\n O O19 1.0 0.906304 0.579261 0.217515 1.0000\n O O20 1.0 0.579261 0.906304 0.717515 1.0000\n O O21 1.0 0.585186 0.82011 0.34066900000000006 1.0000\n O O22 1.0 0.82011 0.585186 0.840669 1.0000\n O O23 1.0 0.917205 0.16105900000000004 0.934747 1.0000\n O O24 1.0 0.16105900000000006 0.917205 0.434747 1.0000\n O O25 1.0 0.05299000000000006 0.838351 0.998834 1.0000\n O O26 1.0 0.838351 0.05299 0.49883400000000006 1.0000\n O O27 1.0 0.283544 0.09180000000000002 0.15456000000000003 1.0000\n O O28 1.0 0.09179999999999999 0.283544 0.6545600000000001 1.0000\n O O29 1.0 0.009138999999999998 0.053674 0.080945 1.0000\n O O30 1.0 0.053674 0.009139 0.580945 1.0000\n O O31 1.0 0.45943199999999995 0.333566 0.331175 1.0000\n O O32 1.0 0.333566 0.459432 0.831175 1.0000\n O O33 1.0 0.505319 0.4808580000000001 0.164045 1.0000\n O O34 1.0 0.480858 0.505319 0.664045 1.0000\n Nd Nd1 1.0 0.820468764 0.40590094400000004 0.45556483700000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "303fee53-2570-4fc5-9597-befea2fd4a80", "mp_id": "mp-1205859", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 8, and the inserted atom must be 0.93 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural KRb2PdF6\n_chemical_formula_sum \"K1 Rb2 Pd1 F6\"\n_cell_length_a 6.383033\n_cell_length_b 6.383033\n_cell_length_c 6.53945419\n_cell_angle_alpha 119.21184546000002\n_cell_angle_beta 119.21184546000002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rb Rb1 1.0 0.25 0.7499999999999998 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.7499999999999998 0.25 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.221197 0.221197 0.0 1.0000\n F F2 1.0 0.7788029999999999 0.7788029999999999 0.0 1.0000\n F F3 1.0 0.7788029999999999 0.221197 0.0 1.0000\n F F4 1.0 0.221197 0.7788029999999999 0.0 1.0000\n F F5 1.0 0.23315200000000003 0.23315200000000003 0.46630400000000005 1.0000\n F F6 1.0 0.766848 0.766848 0.5336960000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural KRb2PdF6Nd\n_chemical_formula_sum \"K1 Rb2 Pd1 F6 Nd1\"\n_cell_length_a 6.383033\n_cell_length_b 6.383033\n_cell_length_c 6.53945419\n_cell_angle_alpha 119.21184546000002\n_cell_angle_beta 119.21184546000002\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Rb Rb1 1.0 0.25 0.7499999999999998 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.7499999999999998 0.25 0.49999999999999994 1.0000\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.221197 0.221197 0.0 1.0000\n F F2 1.0 0.7788029999999999 0.7788029999999999 0.0 1.0000\n F F3 1.0 0.7788029999999999 0.221197 0.0 1.0000\n F F4 1.0 0.221197 0.7788029999999999 0.0 1.0000\n F F5 1.0 0.23315200000000003 0.23315200000000003 0.46630400000000005 1.0000\n F F6 1.0 0.766848 0.766848 0.5336960000000001 1.0000\n Nd Nd1 1.0 0.6001140799999998 0.24511408 0.49022815999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "82813f2b-2cb3-45dc-ae1e-d4aa03748fed", "mp_id": "mp-1233985", "action_prompt": "Insert a C atom in the line between atoms at indices 20 and 13, and the inserted atom must be 0.93 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10MgAs6Cl2O24\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl2 O24\"\n_cell_length_a 10.77824621\n_cell_length_b 10.77414381\n_cell_length_c 8.31184086\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.07563411999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.66657394 0.33332604999999993 0.50061489 1.0000\n Ba Ba2 1.0 0.3310055599999999 0.6653761599999999 0.43573473999999984 1.0000\n Ba Ba3 1.0 0.005900729999999991 0.25258808 0.25 1.0000\n Ba Ba4 1.0 0.3310055599999999 0.6653761599999999 0.06426526 1.0000\n Ba Ba5 1.0 0.7460483099999999 0.75322095 0.25 1.0000\n Ba Ba6 1.0 0.24660683999999988 0.9935009099999998 0.25 1.0000\n Ba Ba7 1.0 0.75414691 0.00950888 0.75 1.0000\n Ba Ba8 1.0 0.99130332 0.7432549 0.75 1.0000\n Ba Ba9 1.0 0.66657394 0.33332604999999993 0.9993851099999999 1.0000\n Ba Ba10 1.0 0.25592213 0.2462933 0.75 1.0000\n Mg Mg1 1.0 0.3377785 0.6687133 0.75 1.0000\n As As1 1.0 0.95479454 0.59372524 0.25 1.0000\n As As2 1.0 0.6015752 0.63178834 0.75 1.0000\n As As3 1.0 0.36846672 0.96977743 0.75 1.0000\n As As4 1.0 0.4061627 0.36175991 0.25 1.0000\n As As5 1.0 0.03200189999999999 0.39984266 0.75 1.0000\n As As6 1.0 0.63759217 0.04372228 0.25 1.0000\n Cl Cl1 1.0 0.99992155 0.9998035999999999 0.00211532 1.0000\n Cl Cl2 1.0 0.99992155 0.9998035999999999 0.49788468 1.0000\n O O1 1.0 0.6478635799999999 0.7408468 0.91949407 1.0000\n O O2 1.0 0.32289017 0.4653207 0.25 1.0000\n O O3 1.0 0.3582048 0.25501409 0.4200915999999999 1.0000\n O O4 1.0 0.41029678 0.53222942 0.75 1.0000\n O O5 1.0 0.09314726 0.35215468 0.58017965 1.0000\n O O6 1.0 0.67386769 0.51878282 0.75 1.0000\n O O7 1.0 0.8464935999999998 0.32881495999999993 0.75 1.0000\n O O8 1.0 0.12675532 0.59162432 0.75 1.0000\n O O9 1.0 0.59109269 0.4691395 0.25 1.0000\n O O10 1.0 0.74449236 0.10248134 0.08007638999999996 1.0000\n O O11 1.0 0.09314726 0.35215468 0.9198203499999997 1.0000\n O O12 1.0 0.87798939 0.40887464 0.25 1.0000\n O O13 1.0 0.4685427 0.87879533 0.75 1.0000\n O O14 1.0 0.8961421 0.6413835 0.07968827 1.0000\n O O15 1.0 0.8961421 0.6413835 0.42031172999999983 1.0000\n O O16 1.0 0.48138723 0.15553619 0.75 1.0000\n O O17 1.0 0.3582048 0.25501409 0.07990839999999996 1.0000\n O O18 1.0 0.74449236 0.10248134 0.41992361 1.0000\n O O19 1.0 0.14167185 0.67772515 0.25 1.0000\n O O20 1.0 0.2595067400000001 0.90750252 0.91957147 1.0000\n O O21 1.0 0.53377302 0.85683186 0.25 1.0000\n O O22 1.0 0.2595067400000001 0.90750252 0.58042853 1.0000\n O O23 1.0 0.6478635799999999 0.7408468 0.5805059299999996 1.0000\n O O24 1.0 0.53072376 0.12160145 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10MgAs6Cl2O24C\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl2 O24 C1\"\n_cell_length_a 10.77824621\n_cell_length_b 10.77414381\n_cell_length_c 8.31184086\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.07563411999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.66657394 0.33332604999999993 0.50061489 1.0000\n Ba Ba2 1.0 0.3310055599999999 0.6653761599999999 0.43573473999999984 1.0000\n Ba Ba3 1.0 0.005900729999999991 0.25258808 0.25 1.0000\n Ba Ba4 1.0 0.3310055599999999 0.6653761599999999 0.06426526 1.0000\n Ba Ba5 1.0 0.7460483099999999 0.75322095 0.25 1.0000\n Ba Ba6 1.0 0.24660683999999988 0.9935009099999998 0.25 1.0000\n Ba Ba7 1.0 0.75414691 0.00950888 0.75 1.0000\n Ba Ba8 1.0 0.99130332 0.7432549 0.75 1.0000\n Ba Ba9 1.0 0.66657394 0.33332604999999993 0.9993851099999999 1.0000\n Ba Ba10 1.0 0.25592213 0.2462933 0.75 1.0000\n Mg Mg1 1.0 0.3377785 0.6687133 0.75 1.0000\n As As1 1.0 0.95479454 0.59372524 0.25 1.0000\n As As2 1.0 0.6015752 0.63178834 0.75 1.0000\n As As3 1.0 0.36846672 0.96977743 0.75 1.0000\n As As4 1.0 0.4061627 0.36175991 0.25 1.0000\n As As5 1.0 0.03200189999999999 0.39984266 0.75 1.0000\n As As6 1.0 0.63759217 0.04372228 0.25 1.0000\n Cl Cl1 1.0 0.99992155 0.9998035999999999 0.00211532 1.0000\n Cl Cl2 1.0 0.99992155 0.9998035999999999 0.49788468 1.0000\n O O1 1.0 0.6478635799999999 0.7408468 0.91949407 1.0000\n O O2 1.0 0.32289017 0.4653207 0.25 1.0000\n O O3 1.0 0.3582048 0.25501409 0.4200915999999999 1.0000\n O O4 1.0 0.41029678 0.53222942 0.75 1.0000\n O O5 1.0 0.09314726 0.35215468 0.58017965 1.0000\n O O6 1.0 0.67386769 0.51878282 0.75 1.0000\n O O7 1.0 0.8464935999999998 0.32881495999999993 0.75 1.0000\n O O8 1.0 0.12675532 0.59162432 0.75 1.0000\n O O9 1.0 0.59109269 0.4691395 0.25 1.0000\n O O10 1.0 0.74449236 0.10248134 0.08007638999999996 1.0000\n O O11 1.0 0.09314726 0.35215468 0.9198203499999997 1.0000\n O O12 1.0 0.87798939 0.40887464 0.25 1.0000\n O O13 1.0 0.4685427 0.87879533 0.75 1.0000\n O O14 1.0 0.8961421 0.6413835 0.07968827 1.0000\n O O15 1.0 0.8961421 0.6413835 0.42031172999999983 1.0000\n O O16 1.0 0.48138723 0.15553619 0.75 1.0000\n O O17 1.0 0.3582048 0.25501409 0.07990839999999996 1.0000\n O O18 1.0 0.74449236 0.10248134 0.41992361 1.0000\n O O19 1.0 0.14167185 0.67772515 0.25 1.0000\n O O20 1.0 0.2595067400000001 0.90750252 0.91957147 1.0000\n O O21 1.0 0.53377302 0.85683186 0.25 1.0000\n O O22 1.0 0.2595067400000001 0.90750252 0.58042853 1.0000\n O O23 1.0 0.6478635799999999 0.7408468 0.5805059299999996 1.0000\n O O24 1.0 0.53072376 0.12160145 0.25 1.0000\n C C1 1.0 0.329270887 0.5359446422 0.31999999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58b3b29b-9f0f-40dd-9441-1500d7a820af", "mp_id": "mp-762220", "action_prompt": "Insert a Pt atom in the line between atoms at indices 8 and 39, and the inserted atom must be 6.13 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cu8P8O32\n_chemical_formula_sum \"Li8 Cu8 P8 O32\"\n_cell_length_a 5.471277\n_cell_length_b 7.589947\n_cell_length_c 15.418015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.363325 0.19404499999999994 0.48748900000000017 1.0000\n Li Li2 1.0 0.863325 0.19404499999999994 0.012511000000000001 1.0000\n Li Li3 1.0 0.363325 0.305955 0.9874890000000003 1.0000\n Li Li4 1.0 0.863325 0.305955 0.512511 1.0000\n Li Li5 1.0 0.136675 0.6940449999999997 0.48748900000000017 1.0000\n Li Li6 1.0 0.636675 0.6940449999999997 0.012511000000000001 1.0000\n Li Li7 1.0 0.636675 0.8059549999999996 0.512511 1.0000\n Li Li8 1.0 0.136675 0.8059549999999996 0.9874890000000003 1.0000\n Cu Cu1 1.0 0.898562 0.12935499999999991 0.18961200000000009 1.0000\n Cu Cu2 1.0 0.398562 0.12935499999999991 0.31038800000000016 1.0000\n Cu Cu3 1.0 0.898562 0.37064499999999984 0.6896120000000003 1.0000\n Cu Cu4 1.0 0.398562 0.37064499999999984 0.810388 1.0000\n Cu Cu5 1.0 0.601438 0.629355 0.18961200000000009 1.0000\n Cu Cu6 1.0 0.10143799999999999 0.629355 0.31038800000000016 1.0000\n Cu Cu7 1.0 0.601438 0.8706449999999997 0.6896120000000003 1.0000\n Cu Cu8 1.0 0.10143799999999999 0.8706449999999997 0.810388 1.0000\n P P1 1.0 0.111017 0.991298 0.62071 1.0000\n P P2 1.0 0.611017 0.991298 0.8792900000000003 1.0000\n P P3 1.0 0.111017 0.508702 0.12071 1.0000\n P P4 1.0 0.611017 0.508702 0.37929 1.0000\n P P5 1.0 0.388983 0.49129799999999985 0.62071 1.0000\n P P6 1.0 0.888983 0.49129799999999985 0.8792900000000003 1.0000\n P P7 1.0 0.388983 0.008701999999999994 0.12071 1.0000\n P P8 1.0 0.888983 0.008701999999999994 0.37929 1.0000\n O O1 1.0 0.22142300000000004 0.03879399999999998 0.042786 1.0000\n O O2 1.0 0.721423 0.03879399999999998 0.4572140000000002 1.0000\n O O3 1.0 0.764236 0.9721989999999998 0.791053 1.0000\n O O4 1.0 0.264236 0.9721989999999998 0.7089470000000001 1.0000\n O O5 1.0 0.596246 0.149238 0.12051400000000004 1.0000\n O O6 1.0 0.09624599999999998 0.149238 0.379486 1.0000\n O O7 1.0 0.008328 0.180395 0.616254 1.0000\n O O8 1.0 0.508328 0.180395 0.8837460000000004 1.0000\n O O9 1.0 0.008328 0.3196049999999998 0.11625400000000004 1.0000\n O O10 1.0 0.508328 0.3196049999999998 0.383746 1.0000\n O O11 1.0 0.596246 0.350762 0.6205140000000003 1.0000\n O O12 1.0 0.09624599999999998 0.350762 0.879486 1.0000\n O O13 1.0 0.764236 0.527801 0.291053 1.0000\n O O14 1.0 0.264236 0.527801 0.208947 1.0000\n O O15 1.0 0.22142300000000004 0.461206 0.5427860000000003 1.0000\n O O16 1.0 0.721423 0.461206 0.957214 1.0000\n O O17 1.0 0.7785769999999999 0.5387939999999997 0.4572140000000002 1.0000\n O O18 1.0 0.278577 0.5387939999999997 0.042786 1.0000\n O O19 1.0 0.7357639999999999 0.4721989999999998 0.791053 1.0000\n O O20 1.0 0.235764 0.4721989999999998 0.7089470000000001 1.0000\n O O21 1.0 0.903754 0.649238 0.12051400000000004 1.0000\n O O22 1.0 0.403754 0.649238 0.379486 1.0000\n O O23 1.0 0.49167200000000005 0.6803949999999999 0.616254 1.0000\n O O24 1.0 0.991672 0.6803949999999999 0.8837460000000004 1.0000\n O O25 1.0 0.49167200000000005 0.819605 0.11625400000000004 1.0000\n O O26 1.0 0.991672 0.819605 0.383746 1.0000\n O O27 1.0 0.903754 0.8507619999999997 0.6205140000000003 1.0000\n O O28 1.0 0.403754 0.8507619999999997 0.879486 1.0000\n O O29 1.0 0.7357639999999999 0.02780099999999999 0.291053 1.0000\n O O30 1.0 0.235764 0.02780099999999999 0.208947 1.0000\n O O31 1.0 0.278577 0.9612059999999997 0.5427860000000003 1.0000\n O O32 1.0 0.7785769999999999 0.9612059999999997 0.957214 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cu8P8O32Pt\n_chemical_formula_sum \"Li8 Cu8 P8 O32 Pt1\"\n_cell_length_a 5.471277\n_cell_length_b 7.589947\n_cell_length_c 15.418015\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.363325 0.19404499999999994 0.48748900000000017 1.0000\n Li Li2 1.0 0.863325 0.19404499999999994 0.012511000000000001 1.0000\n Li Li3 1.0 0.363325 0.305955 0.9874890000000003 1.0000\n Li Li4 1.0 0.863325 0.305955 0.512511 1.0000\n Li Li5 1.0 0.136675 0.6940449999999997 0.48748900000000017 1.0000\n Li Li6 1.0 0.636675 0.6940449999999997 0.012511000000000001 1.0000\n Li Li7 1.0 0.636675 0.8059549999999996 0.512511 1.0000\n Li Li8 1.0 0.136675 0.8059549999999996 0.9874890000000003 1.0000\n Cu Cu1 1.0 0.898562 0.12935499999999991 0.18961200000000009 1.0000\n Cu Cu2 1.0 0.398562 0.12935499999999991 0.31038800000000016 1.0000\n Cu Cu3 1.0 0.898562 0.37064499999999984 0.6896120000000003 1.0000\n Cu Cu4 1.0 0.398562 0.37064499999999984 0.810388 1.0000\n Cu Cu5 1.0 0.601438 0.629355 0.18961200000000009 1.0000\n Cu Cu6 1.0 0.10143799999999999 0.629355 0.31038800000000016 1.0000\n Cu Cu7 1.0 0.601438 0.8706449999999997 0.6896120000000003 1.0000\n Cu Cu8 1.0 0.10143799999999999 0.8706449999999997 0.810388 1.0000\n P P1 1.0 0.111017 0.991298 0.62071 1.0000\n P P2 1.0 0.611017 0.991298 0.8792900000000003 1.0000\n P P3 1.0 0.111017 0.508702 0.12071 1.0000\n P P4 1.0 0.611017 0.508702 0.37929 1.0000\n P P5 1.0 0.388983 0.49129799999999985 0.62071 1.0000\n P P6 1.0 0.888983 0.49129799999999985 0.8792900000000003 1.0000\n P P7 1.0 0.388983 0.008701999999999994 0.12071 1.0000\n P P8 1.0 0.888983 0.008701999999999994 0.37929 1.0000\n O O1 1.0 0.22142300000000004 0.03879399999999998 0.042786 1.0000\n O O2 1.0 0.721423 0.03879399999999998 0.4572140000000002 1.0000\n O O3 1.0 0.764236 0.9721989999999998 0.791053 1.0000\n O O4 1.0 0.264236 0.9721989999999998 0.7089470000000001 1.0000\n O O5 1.0 0.596246 0.149238 0.12051400000000004 1.0000\n O O6 1.0 0.09624599999999998 0.149238 0.379486 1.0000\n O O7 1.0 0.008328 0.180395 0.616254 1.0000\n O O8 1.0 0.508328 0.180395 0.8837460000000004 1.0000\n O O9 1.0 0.008328 0.3196049999999998 0.11625400000000004 1.0000\n O O10 1.0 0.508328 0.3196049999999998 0.383746 1.0000\n O O11 1.0 0.596246 0.350762 0.6205140000000003 1.0000\n O O12 1.0 0.09624599999999998 0.350762 0.879486 1.0000\n O O13 1.0 0.764236 0.527801 0.291053 1.0000\n O O14 1.0 0.264236 0.527801 0.208947 1.0000\n O O15 1.0 0.22142300000000004 0.461206 0.5427860000000003 1.0000\n O O16 1.0 0.721423 0.461206 0.957214 1.0000\n O O17 1.0 0.7785769999999999 0.5387939999999997 0.4572140000000002 1.0000\n O O18 1.0 0.278577 0.5387939999999997 0.042786 1.0000\n O O19 1.0 0.7357639999999999 0.4721989999999998 0.791053 1.0000\n O O20 1.0 0.235764 0.4721989999999998 0.7089470000000001 1.0000\n O O21 1.0 0.903754 0.649238 0.12051400000000004 1.0000\n O O22 1.0 0.403754 0.649238 0.379486 1.0000\n O O23 1.0 0.49167200000000005 0.6803949999999999 0.616254 1.0000\n O O24 1.0 0.991672 0.6803949999999999 0.8837460000000004 1.0000\n O O25 1.0 0.49167200000000005 0.819605 0.11625400000000004 1.0000\n O O26 1.0 0.991672 0.819605 0.383746 1.0000\n O O27 1.0 0.903754 0.8507619999999997 0.6205140000000003 1.0000\n O O28 1.0 0.403754 0.8507619999999997 0.879486 1.0000\n O O29 1.0 0.7357639999999999 0.02780099999999999 0.291053 1.0000\n O O30 1.0 0.235764 0.02780099999999999 0.208947 1.0000\n O O31 1.0 0.278577 0.9612059999999997 0.5427860000000003 1.0000\n O O32 1.0 0.7785769999999999 0.9612059999999997 0.957214 1.0000\n Pt Pt1 1.0 0.809106805 0.2969397549999999 0.57725101 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dcc0fed-c770-4022-bbd8-b4ca1bfb33c9", "mp_id": "mp-1191086", "action_prompt": "Insert a Pb atom in the line between atoms at indices 6 and 19, and the inserted atom must be 1.17 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7\n_chemical_formula_sum \"Nd2 Mn3 Cu9 P7\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2Mn3Cu9P7Pb\n_chemical_formula_sum \"Nd2 Mn3 Cu9 P7 Pb1\"\n_cell_length_a 9.52202874\n_cell_length_b 9.522028740000001\n_cell_length_c 3.826614\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000515\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.333333 0.666667 0.0 1.0000\n Nd Nd2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.752783 0.2050049999999999 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.452222 0.247217 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.794995 0.547778 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.713364 0.947737 0.0 1.0000\n Cu Cu2 1.0 0.23437300000000003 0.286636 0.0 1.0000\n Cu Cu3 1.0 0.05226300000000002 0.765627 0.0 1.0000\n Cu Cu4 1.0 0.944142 0.446264 0.0 1.0000\n Cu Cu5 1.0 0.502121 0.055858 0.0 1.0000\n Cu Cu6 1.0 0.553736 0.497879 0.0 1.0000\n Cu Cu7 1.0 0.09022199999999996 0.370257 0.49999999999999994 1.0000\n Cu Cu8 1.0 0.2800349999999999 0.9097779999999999 0.49999999999999994 1.0000\n Cu Cu9 1.0 0.629743 0.7199649999999996 0.49999999999999994 1.0000\n P P1 1.0 0.9501909999999999 0.2044189999999999 0.0 1.0000\n P P2 1.0 0.254228 0.049809 0.0 1.0000\n P P3 1.0 0.7955809999999999 0.745772 0.0 1.0000\n P P4 1.0 0.07641400000000001 0.624109 0.49999999999999994 1.0000\n P P5 1.0 0.547695 0.923586 0.49999999999999994 1.0000\n P P6 1.0 0.375891 0.452305 0.49999999999999994 1.0000\n P P7 1.0 0.666667 0.333333 0.0 1.0000\n Pb Pb1 1.0 0.30315074799999997 0.367151134 0.24299999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e688695-45be-4600-bf48-51d66b9efcd3", "mp_id": "mp-754801", "action_prompt": "Insert a Fm atom in the line between atoms at indices 20 and 6, and the inserted atom must be 0.60 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Ti6O13\n_chemical_formula_sum \"Li3 Ti6 O13\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Ti6O13Fm\n_chemical_formula_sum \"Li3 Ti6 O13 Fm1\"\n_cell_length_a 6.33971566\n_cell_length_b 6.33971566\n_cell_length_c 10.51469228\n_cell_angle_alpha 79.81631376\n_cell_angle_beta 79.81631376\n_cell_angle_gamma 36.54374927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9307219999999999 0.930722 0.41325200000000006 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.06927800000000002 0.069278 0.586748 1.0000\n Ti Ti1 1.0 0.71787 0.71787 0.640843 1.0000\n Ti Ti2 1.0 0.598288 0.598288 0.360304 1.0000\n Ti Ti3 1.0 0.658005 0.658005 0.001399 1.0000\n Ti Ti4 1.0 0.341995 0.341995 0.998601 1.0000\n Ti Ti5 1.0 0.40171199999999996 0.401712 0.639696 1.0000\n Ti Ti6 1.0 0.28212999999999994 0.28213 0.359157 1.0000\n O O1 1.0 0.8933059999999999 0.893306 0.60682 1.0000\n O O2 1.0 0.8292960000000001 0.829296 0.00014400000000000003 1.0000\n O O3 1.0 0.7616200000000001 0.76162 0.399543 1.0000\n O O4 1.0 0.683559 0.683559 0.80796 1.0000\n O O5 1.0 0.5675419999999999 0.567542 0.592723 1.0000\n O O6 1.0 0.621757 0.621757 0.191849 1.0000\n O O7 1.0 0.378243 0.378243 0.8081510000000001 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O9 1.0 0.43245800000000006 0.4324579999999999 0.40727700000000006 1.0000\n O O10 1.0 0.316441 0.31644099999999986 0.19204 1.0000\n O O11 1.0 0.23838000000000006 0.23838 0.600457 1.0000\n O O12 1.0 0.17070399999999997 0.17070400000000002 0.999856 1.0000\n O O13 1.0 0.10669399999999997 0.10669399999999998 0.39318000000000003 1.0000\n Fm Fm1 1.0 0.22054968099999991 0.220549681 0.999490795 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "121af9aa-3196-4a6c-8441-effd206d6c8a", "mp_id": "mp-540267", "action_prompt": "Insert a Cr atom in the line between atoms at indices 2 and 8, and the inserted atom must be 2.29 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2P4O14\n_chemical_formula_sum \"Cr2 P4 O14\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2P4O14Cr\n_chemical_formula_sum \"Cr3 P4 O14\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n Cr Cr3 1.0 0.392300706 0.7804949009999999 0.37836057300000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa5f0c2e-c4b7-4f29-a33c-3a3e7b0c0b77", "mp_id": "mp-11609", "action_prompt": "Insert a F atom in the line between atoms at indices 4 and 2, and the inserted atom must be 2.72 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb2Mo4S4\n_chemical_formula_sum \"Sb2 Mo4 S4\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb2Mo4S4F\n_chemical_formula_sum \"Sb2 Mo4 S4 F1\"\n_cell_length_a 3.20347563\n_cell_length_b 6.55778366\n_cell_length_c 9.48259106\n_cell_angle_alpha 105.60859122\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.75 0.0015736500000000095 0.66118567 1.0000\n Sb Sb2 1.0 0.25 0.99842635 0.33881433 1.0000\n Mo Mo1 1.0 0.75 0.10383202 0.11369613999999999 1.0000\n Mo Mo2 1.0 0.75 0.33927436 0.52033101 1.0000\n Mo Mo3 1.0 0.25 0.89616798 0.88630386 1.0000\n Mo Mo4 1.0 0.25 0.6607256400000001 0.47966898999999996 1.0000\n S S1 1.0 0.25 0.26334746 0.99371741 1.0000\n S S2 1.0 0.25 0.52594004 0.68868318 1.0000\n S S3 1.0 0.75 0.73665254 0.006282589999999998 1.0000\n S S4 1.0 0.75 0.47405996 0.31131682 1.0000\n F F1 1.0 0.42150000000000004 0.6243967457199999 0.6212994120399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35df21ad-93a1-4b75-b042-f6e7873bc2a9", "mp_id": "mp-753734", "action_prompt": "Insert a Db atom in the line between atoms at indices 12 and 15, and the inserted atom must be 3.30 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Cr2O12\n_chemical_formula_sum \"Mn4 Cr2 O12\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Cr2O12Db\n_chemical_formula_sum \"Mn4 Cr2 O12 Db1\"\n_cell_length_a 5.07693485\n_cell_length_b 5.07693485\n_cell_length_c 9.610523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19455249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.332958 0.667042 0.0 1.0000\n Mn Mn2 1.0 0.1670419999999998 0.8329579999999996 0.4999999999999998 1.0000\n Mn Mn3 1.0 0.8329579999999999 0.167042 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.667042 0.332958 0.0 1.0000\n Cr Cr1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999998 1.0000\n Cr Cr2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.1653489999999999 0.500645 0.6000149999999999 1.0000\n O O2 1.0 0.834651 0.499355 0.3999849999999999 1.0000\n O O3 1.0 0.0006449999999999753 0.665349 0.8999849999999999 1.0000\n O O4 1.0 0.3346509999999998 0.9993549999999999 0.10001499999999998 1.0000\n O O5 1.0 0.666193 0.666193 0.099335 1.0000\n O O6 1.0 0.8338069999999999 0.833807 0.599335 1.0000\n O O7 1.0 0.16619299999999998 0.166193 0.4006649999999998 1.0000\n O O8 1.0 0.4993549999999999 0.8346509999999998 0.3999849999999999 1.0000\n O O9 1.0 0.333807 0.333807 0.9006649999999999 1.0000\n O O10 1.0 0.6653489999999999 0.000645 0.8999849999999999 1.0000\n O O11 1.0 0.999355 0.334651 0.10001499999999998 1.0000\n O O12 1.0 0.500645 0.165349 0.6000149999999999 1.0000\n Db Db1 1.0 0.4557034799999999 0.07017516000000001 0.6902705999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2b4f1cb-c101-4009-9466-2b33a8db690e", "mp_id": "mp-24473", "action_prompt": "Insert a Nd atom in the line between atoms at indices 32 and 34, and the inserted atom must be 2.10 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4P4H16N4O16\n_chemical_formula_sum \"Be4 P4 H16 N4 O16\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4P4H16N4O16Nd\n_chemical_formula_sum \"Be4 P4 H16 N4 O16 Nd1\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n Nd Nd1 1.0 0.8005338644200001 0.78286818126 0.37560492939000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74ad2aed-d797-405b-9ac2-c7667809c342", "mp_id": "mp-2230050", "action_prompt": "Insert a Tc atom in the line between atoms at indices 4 and 17, and the inserted atom must be 5.30 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O6F6\n_chemical_formula_sum \"Mg1 Fe6 O6 F6\"\n_cell_length_a 5.29770932\n_cell_length_b 5.34074208\n_cell_length_c 8.859214550000003\n_cell_angle_alpha 87.20145085000001\n_cell_angle_beta 92.1387507\n_cell_angle_gamma 89.35857335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.453087 0.990876 0.007023 1.0000\n Fe Fe1 1.0 0.9399279999999999 0.9354490000000002 0.978458 1.0000\n Fe Fe2 1.0 0.9480739999999999 0.9259230000000002 0.328641 1.0000\n Fe Fe3 1.0 0.151558 0.053882000000000006 0.640392 1.0000\n Fe Fe4 1.0 0.606468 0.4445450000000001 0.174125 1.0000\n Fe Fe5 1.0 0.465794 0.525109 0.826741 1.0000\n Fe Fe6 1.0 0.468688 0.575571 0.490737 1.0000\n O O1 1.0 0.23394599999999993 0.85494 0.473321 1.0000\n O O2 1.0 0.21226199999999998 0.8839820000000003 0.8316189999999998 1.0000\n O O3 1.0 0.307915 0.365665 0.643329 1.0000\n O O4 1.0 0.659658 0.6718420000000002 0.005958 1.0000\n O O5 1.0 0.73225 0.6426630000000001 0.338299 1.0000\n O O6 1.0 0.765826 0.12117100000000003 0.16247099999999998 1.0000\n F F1 1.0 0.20307599999999998 0.853052 0.162496 1.0000\n F F2 1.0 0.30317599999999995 0.324736 0.026165 1.0000\n F F3 1.0 0.339067 0.3673460000000001 0.323355 1.0000\n F F4 1.0 0.6892879999999999 0.688638 0.6528589999999999 1.0000\n F F5 1.0 0.686243 0.166749 0.856066 1.0000\n F F6 1.0 0.847587 0.135643 0.49937799999999993 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O6F6Tc\n_chemical_formula_sum \"Mg1 Fe6 O6 F6 Tc1\"\n_cell_length_a 5.29770932\n_cell_length_b 5.34074208\n_cell_length_c 8.859214550000003\n_cell_angle_alpha 87.20145085000001\n_cell_angle_beta 92.1387507\n_cell_angle_gamma 89.35857335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.453087 0.990876 0.007023 1.0000\n Fe Fe1 1.0 0.9399279999999999 0.9354490000000002 0.978458 1.0000\n Fe Fe2 1.0 0.9480739999999999 0.9259230000000002 0.328641 1.0000\n Fe Fe3 1.0 0.151558 0.053882000000000006 0.640392 1.0000\n Fe Fe4 1.0 0.606468 0.4445450000000001 0.174125 1.0000\n Fe Fe5 1.0 0.465794 0.525109 0.826741 1.0000\n Fe Fe6 1.0 0.468688 0.575571 0.490737 1.0000\n O O1 1.0 0.23394599999999993 0.85494 0.473321 1.0000\n O O2 1.0 0.21226199999999998 0.8839820000000003 0.8316189999999998 1.0000\n O O3 1.0 0.307915 0.365665 0.643329 1.0000\n O O4 1.0 0.659658 0.6718420000000002 0.005958 1.0000\n O O5 1.0 0.73225 0.6426630000000001 0.338299 1.0000\n O O6 1.0 0.765826 0.12117100000000003 0.16247099999999998 1.0000\n F F1 1.0 0.20307599999999998 0.853052 0.162496 1.0000\n F F2 1.0 0.30317599999999995 0.324736 0.026165 1.0000\n F F3 1.0 0.339067 0.3673460000000001 0.323355 1.0000\n F F4 1.0 0.6892879999999999 0.688638 0.6528589999999999 1.0000\n F F5 1.0 0.686243 0.166749 0.856066 1.0000\n F F6 1.0 0.847587 0.135643 0.49937799999999993 1.0000\n Tc Tc1 1.0 0.67523405 0.205084848 0.761958142 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3de33f9-c015-48d0-9eac-945df02208d6", "mp_id": "mp-1516542", "action_prompt": "Insert a Cf atom in the line between atoms at indices 2 and 4, and the inserted atom must be 3.66 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaCeNbO6\n_chemical_formula_sum \"Ba1 Ca1 Ce1 Nb1 O6\"\n_cell_length_a 6.07376453\n_cell_length_b 6.07376453\n_cell_length_c 6.07376453\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7365791700000001 0.26342083 0.26342083 1.0000\n O O2 1.0 0.26342083000000016 0.73657917 0.73657917 1.0000\n O O3 1.0 0.7365791700000001 0.26342083 0.73657917 1.0000\n O O4 1.0 0.26342083000000005 0.73657917 0.26342083 1.0000\n O O5 1.0 0.7365791700000001 0.73657917 0.26342083 1.0000\n O O6 1.0 0.26342083000000005 0.26342083 0.73657917 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaCeNbO6Cf\n_chemical_formula_sum \"Ba1 Ca1 Ce1 Nb1 O6 Cf1\"\n_cell_length_a 6.07376453\n_cell_length_b 6.07376453\n_cell_length_c 6.07376453\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7500000000000001 0.75 0.75 1.0000\n Ca Ca1 1.0 0.25 0.25 0.25 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Nb Nb1 1.0 0.5 0.5 0.4999999999999999 1.0000\n O O1 1.0 0.7365791700000001 0.26342083 0.26342083 1.0000\n O O2 1.0 0.26342083000000016 0.73657917 0.73657917 1.0000\n O O3 1.0 0.7365791700000001 0.26342083 0.73657917 1.0000\n O O4 1.0 0.26342083000000005 0.73657917 0.26342083 1.0000\n O O5 1.0 0.7365791700000001 0.73657917 0.26342083 1.0000\n O O6 1.0 0.26342083000000005 0.26342083 0.73657917 1.0000\n Cf Cf1 1.0 0.4161672310500001 0.14883276895 0.14883276895 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ecb809f-be57-4e86-bdc5-9e8299e40ee7", "mp_id": "mp-553374", "action_prompt": "Insert a Am atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.86 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Sb2O5\n_chemical_formula_sum \"Cs4 Sb2 O5\"\n_cell_length_a 6.37456796\n_cell_length_b 6.37457746\n_cell_length_c 8.16299331\n_cell_angle_alpha 82.39049071\n_cell_angle_beta 82.39056568\n_cell_angle_gamma 66.18520179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9952764999999999 0.9952755 0.00806698 1.0000\n Cs Cs2 1.0 0.0028698199999999995 0.00286982 0.49861136 1.0000\n Cs Cs3 1.0 0.3396667799999999 0.3396657800000001 0.14908774 1.0000\n Cs Cs4 1.0 0.6702880600000002 0.67028806 0.84732522 1.0000\n Sb Sb1 1.0 0.34871119 0.34871119000000006 0.67643205 1.0000\n Sb Sb2 1.0 0.64433997 0.64434097 0.33546363 1.0000\n O O1 1.0 0.20131217999999998 0.62807783 0.78478933 1.0000\n O O2 1.0 0.83596411 0.41121738 0.19268088 1.0000\n O O3 1.0 0.41121737999999997 0.8359641100000001 0.19268088 1.0000\n O O4 1.0 0.6280778300000001 0.20131218 0.78478933 1.0000\n O O5 1.0 0.4653571699999998 0.4653571700000001 0.45879262 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Sb2O5Am\n_chemical_formula_sum \"Cs4 Sb2 O5 Am1\"\n_cell_length_a 6.37456796\n_cell_length_b 6.37457746\n_cell_length_c 8.16299331\n_cell_angle_alpha 82.39049071\n_cell_angle_beta 82.39056568\n_cell_angle_gamma 66.18520179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.9952764999999999 0.9952755 0.00806698 1.0000\n Cs Cs2 1.0 0.0028698199999999995 0.00286982 0.49861136 1.0000\n Cs Cs3 1.0 0.3396667799999999 0.3396657800000001 0.14908774 1.0000\n Cs Cs4 1.0 0.6702880600000002 0.67028806 0.84732522 1.0000\n Sb Sb1 1.0 0.34871119 0.34871119000000006 0.67643205 1.0000\n Sb Sb2 1.0 0.64433997 0.64434097 0.33546363 1.0000\n O O1 1.0 0.20131217999999998 0.62807783 0.78478933 1.0000\n O O2 1.0 0.83596411 0.41121738 0.19268088 1.0000\n O O3 1.0 0.41121737999999997 0.8359641100000001 0.19268088 1.0000\n O O4 1.0 0.6280778300000001 0.20131218 0.78478933 1.0000\n O O5 1.0 0.4653571699999998 0.4653571700000001 0.45879262 1.0000\n Am Am1 1.0 0.71069753075 0.379953927 0.6100268012499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f035b934-c9d5-40f0-85de-26c3ef28e636", "mp_id": "mp-1029063", "action_prompt": "Insert a Se atom in the line between atoms at indices 1 and 9, and the inserted atom must be 2.69 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo2W2Se2S4\n_chemical_formula_sum \"Te2 Mo2 W2 Se2 S4\"\n_cell_length_a 3.30870784\n_cell_length_b 3.3087078400000003\n_cell_length_c 37.645413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333299999999993 0.666667 0.708662 1.0000\n Te Te2 1.0 0.33333299999999993 0.666667 0.60641 1.0000\n Mo Mo1 1.0 0.33333299999999993 0.666667 0.4696449999999999 1.0000\n Mo Mo2 1.0 0.6666669999999998 0.333333 0.281814 1.0000\n W W1 1.0 0.33333299999999993 0.666667 0.09392 1.0000\n W W2 1.0 0.6666669999999998 0.333333 0.657564 1.0000\n Se Se1 1.0 0.33333299999999993 0.666667 0.326438 1.0000\n Se Se2 1.0 0.33333299999999993 0.666667 0.23716599999999996 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.053181 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.429069 1.0000\n S S3 1.0 0.6666669999999998 0.333333 0.134656 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.510224 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo2W2Se2S4Se\n_chemical_formula_sum \"Te2 Mo2 W2 Se3 S4\"\n_cell_length_a 3.30870784\n_cell_length_b 3.3087078400000003\n_cell_length_c 37.645413\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.33333299999999993 0.666667 0.708662 1.0000\n Te Te2 1.0 0.33333299999999993 0.666667 0.60641 1.0000\n Mo Mo1 1.0 0.33333299999999993 0.666667 0.4696449999999999 1.0000\n Mo Mo2 1.0 0.6666669999999998 0.333333 0.281814 1.0000\n W W1 1.0 0.33333299999999993 0.666667 0.09392 1.0000\n W W2 1.0 0.6666669999999998 0.333333 0.657564 1.0000\n Se Se1 1.0 0.33333299999999993 0.666667 0.326438 1.0000\n Se Se2 1.0 0.33333299999999993 0.666667 0.23716599999999996 1.0000\n S S1 1.0 0.6666669999999998 0.333333 0.053181 1.0000\n S S2 1.0 0.6666669999999998 0.333333 0.429069 1.0000\n S S3 1.0 0.6666669999999998 0.333333 0.134656 1.0000\n S S4 1.0 0.6666669999999998 0.333333 0.510224 1.0000\n Se Se3 1.0 0.4623332579999999 0.537666742 0.537779033 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "380c2f57-fe76-43ac-bc45-f822949c433a", "mp_id": "mp-1228248", "action_prompt": "Insert a At atom in the line between atoms at indices 7 and 26, and the inserted atom must be 4.08 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4NdYCu8O16\n_chemical_formula_sum \"Ba4 Nd1 Y1 Cu8 O16\"\n_cell_length_a 3.922374\n_cell_length_b 3.926894\n_cell_length_c 27.543314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.136486 1.0000\n Ba Ba2 1.0 0.0 0.49999999999999994 0.636601 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.363399 1.0000\n Ba Ba4 1.0 0.4999999999999998 0.49999999999999994 0.8635140000000002 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.062376 1.0000\n Cu Cu2 1.0 0.4999999999999998 0.0 0.56315 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.43685 1.0000\n Cu Cu4 1.0 0.0 0.0 0.937624 1.0000\n Cu Cu5 1.0 0.0 0.0 0.212571 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.0 0.7125800000000002 1.0000\n Cu Cu7 1.0 0.4999999999999998 0.0 0.28742 1.0000\n Cu Cu8 1.0 0.0 0.0 0.787429 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.21855100000000002 1.0000\n O O2 1.0 0.0 0.0 0.718588 1.0000\n O O3 1.0 0.0 0.0 0.281412 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.781449 1.0000\n O O5 1.0 0.4999999999999998 0.0 0.05263 1.0000\n O O6 1.0 0.0 0.0 0.554973 1.0000\n O O7 1.0 0.0 0.0 0.4450270000000001 1.0000\n O O8 1.0 0.4999999999999998 0.0 0.94737 1.0000\n O O9 1.0 0.0 0.0 0.145529 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.6456750000000002 1.0000\n O O11 1.0 0.4999999999999998 0.0 0.35432500000000006 1.0000\n O O12 1.0 0.0 0.0 0.8544710000000001 1.0000\n O O13 1.0 0.0 0.49999999999999994 0.05270000000000001 1.0000\n O O14 1.0 0.4999999999999998 0.49999999999999994 0.555001 1.0000\n O O15 1.0 0.4999999999999998 0.49999999999999994 0.444999 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.9473 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4NdYCu8O16At\n_chemical_formula_sum \"Ba4 Nd1 Y1 Cu8 O16 At1\"\n_cell_length_a 3.922374\n_cell_length_b 3.926894\n_cell_length_c 27.543314\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.136486 1.0000\n Ba Ba2 1.0 0.0 0.49999999999999994 0.636601 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.363399 1.0000\n Ba Ba4 1.0 0.4999999999999998 0.49999999999999994 0.8635140000000002 1.0000\n Nd Nd1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.062376 1.0000\n Cu Cu2 1.0 0.4999999999999998 0.0 0.56315 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.43685 1.0000\n Cu Cu4 1.0 0.0 0.0 0.937624 1.0000\n Cu Cu5 1.0 0.0 0.0 0.212571 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.0 0.7125800000000002 1.0000\n Cu Cu7 1.0 0.4999999999999998 0.0 0.28742 1.0000\n Cu Cu8 1.0 0.0 0.0 0.787429 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.21855100000000002 1.0000\n O O2 1.0 0.0 0.0 0.718588 1.0000\n O O3 1.0 0.0 0.0 0.281412 1.0000\n O O4 1.0 0.4999999999999998 0.0 0.781449 1.0000\n O O5 1.0 0.4999999999999998 0.0 0.05263 1.0000\n O O6 1.0 0.0 0.0 0.554973 1.0000\n O O7 1.0 0.0 0.0 0.4450270000000001 1.0000\n O O8 1.0 0.4999999999999998 0.0 0.94737 1.0000\n O O9 1.0 0.0 0.0 0.145529 1.0000\n O O10 1.0 0.4999999999999998 0.0 0.6456750000000002 1.0000\n O O11 1.0 0.4999999999999998 0.0 0.35432500000000006 1.0000\n O O12 1.0 0.0 0.0 0.8544710000000001 1.0000\n O O13 1.0 0.0 0.49999999999999994 0.05270000000000001 1.0000\n O O14 1.0 0.4999999999999998 0.49999999999999994 0.555001 1.0000\n O O15 1.0 0.4999999999999998 0.49999999999999994 0.444999 1.0000\n O O16 1.0 0.0 0.49999999999999994 0.9473 1.0000\n At At1 1.0 0.3574999999999998 0.14249999999999996 0.41767175000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4da3be3e-93da-42c7-a627-f56611799c37", "mp_id": "mp-861986", "action_prompt": "Insert a Zn atom in the line between atoms at indices 15 and 1, and the inserted atom must be 2.13 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr10Al4Ru6\n_chemical_formula_sum \"Pr10 Al4 Ru6\"\n_cell_length_a 8.57985719\n_cell_length_b 8.57985719\n_cell_length_c 8.57985719\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000000000000017 0.6843045400000003 0.4343055400000001 1.0000\n Pr Pr2 1.0 0.75 0.81569546 0.06569546 1.0000\n Pr Pr3 1.0 0.43430554 0.25 0.68430454 1.0000\n Pr Pr4 1.0 0.68430454 0.43430554000000005 0.25 1.0000\n Pr Pr5 1.0 0.06569545999999986 0.75 0.81569546 1.0000\n Pr Pr6 1.0 0.8156954599999999 0.06569546000000026 0.7500000000000003 1.0000\n Pr Pr7 1.0 0.21327168 0.21327168 0.21327168 1.0000\n Pr Pr8 1.0 0.500001 0.0 0.28672832 1.0000\n Pr Pr9 1.0 0.2867283199999998 0.500001 0.0 1.0000\n Pr Pr10 1.0 7.763926601849347e-17 0.28672832 0.500001 1.0000\n Al Al1 1.0 0.58895551 0.58895551 0.58895551 1.0000\n Al Al2 1.0 0.500001 0.0 0.91104449 1.0000\n Al Al3 1.0 0.9110444899999999 0.500001 0.0 1.0000\n Al Al4 1.0 0.0 0.91104449 0.500001 1.0000\n Ru Ru1 1.0 0.2500009999999998 0.11586498999999996 0.86586599 1.0000\n Ru Ru2 1.0 0.75 0.3841330100000002 0.6341340100000001 1.0000\n Ru Ru3 1.0 0.86586599 0.250001 0.11586499 1.0000\n Ru Ru4 1.0 0.11586498999999999 0.86586599 0.250001 1.0000\n Ru Ru5 1.0 0.6341340099999999 0.75 0.3841330100000001 1.0000\n Ru Ru6 1.0 0.3841330100000001 0.6341340100000002 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr10Al4Ru6Zn\n_chemical_formula_sum \"Pr10 Al4 Ru6 Zn1\"\n_cell_length_a 8.57985719\n_cell_length_b 8.57985719\n_cell_length_c 8.57985719\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25000000000000017 0.6843045400000003 0.4343055400000001 1.0000\n Pr Pr2 1.0 0.75 0.81569546 0.06569546 1.0000\n Pr Pr3 1.0 0.43430554 0.25 0.68430454 1.0000\n Pr Pr4 1.0 0.68430454 0.43430554000000005 0.25 1.0000\n Pr Pr5 1.0 0.06569545999999986 0.75 0.81569546 1.0000\n Pr Pr6 1.0 0.8156954599999999 0.06569546000000026 0.7500000000000003 1.0000\n Pr Pr7 1.0 0.21327168 0.21327168 0.21327168 1.0000\n Pr Pr8 1.0 0.500001 0.0 0.28672832 1.0000\n Pr Pr9 1.0 0.2867283199999998 0.500001 0.0 1.0000\n Pr Pr10 1.0 7.763926601849347e-17 0.28672832 0.500001 1.0000\n Al Al1 1.0 0.58895551 0.58895551 0.58895551 1.0000\n Al Al2 1.0 0.500001 0.0 0.91104449 1.0000\n Al Al3 1.0 0.9110444899999999 0.500001 0.0 1.0000\n Al Al4 1.0 0.0 0.91104449 0.500001 1.0000\n Ru Ru1 1.0 0.2500009999999998 0.11586498999999996 0.86586599 1.0000\n Ru Ru2 1.0 0.75 0.3841330100000002 0.6341340100000001 1.0000\n Ru Ru3 1.0 0.86586599 0.250001 0.11586499 1.0000\n Ru Ru4 1.0 0.11586498999999999 0.86586599 0.250001 1.0000\n Ru Ru5 1.0 0.6341340099999999 0.75 0.3841330100000001 1.0000\n Ru Ru6 1.0 0.3841330100000001 0.6341340100000002 0.7500000000000003 1.0000\n Zn Zn1 1.0 0.75 0.5144648699000001 0.46246556790000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f86d2a0-6f63-4b3d-95ec-1db5731286f9", "mp_id": "mp-29717", "action_prompt": "Insert a Pu atom in the line between atoms at indices 57 and 49, and the inserted atom must be 4.81 angstrom from atom at 57 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4W24Br56\n_chemical_formula_sum \"Ag4 W24 Br56\"\n_cell_length_a 13.761003\n_cell_length_b 13.761003\n_cell_length_c 13.761003\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.24999999999999992 0.7499999999999998 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.7499999999999998 0.24999999999999992 0.7499999999999998 1.0000\n Ag Ag3 1.0 0.7499999999999998 0.7499999999999998 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.24999999999999992 0.24999999999999992 0.24999999999999992 1.0000\n W W1 1.0 0.8817169999999999 0.7270979999999999 0.7808379999999999 1.0000\n W W2 1.0 0.7808379999999999 0.8817169999999999 0.7270979999999999 1.0000\n W W3 1.0 0.7270979999999999 0.7808379999999999 0.8817169999999999 1.0000\n W W4 1.0 0.2729019999999999 0.2191619999999999 0.8817169999999999 1.0000\n W W5 1.0 0.7808379999999999 0.118283 0.2729019999999999 1.0000\n W W6 1.0 0.2729019999999999 0.7808379999999999 0.118283 1.0000\n W W7 1.0 0.2191619999999999 0.118283 0.7270979999999999 1.0000\n W W8 1.0 0.2191619999999999 0.8817169999999999 0.2729019999999999 1.0000\n W W9 1.0 0.7270979999999999 0.2191619999999999 0.118283 1.0000\n W W10 1.0 0.8817169999999999 0.2729019999999999 0.2191619999999999 1.0000\n W W11 1.0 0.118283 0.7270979999999999 0.2191619999999999 1.0000\n W W12 1.0 0.118283 0.2729019999999999 0.7808379999999999 1.0000\n W W13 1.0 0.618283 0.7729019999999996 0.7191619999999996 1.0000\n W W14 1.0 0.7191619999999996 0.618283 0.7729019999999996 1.0000\n W W15 1.0 0.7729019999999996 0.7191619999999996 0.618283 1.0000\n W W16 1.0 0.227098 0.280838 0.618283 1.0000\n W W17 1.0 0.7191619999999996 0.381717 0.227098 1.0000\n W W18 1.0 0.227098 0.7191619999999996 0.381717 1.0000\n W W19 1.0 0.280838 0.381717 0.7729019999999996 1.0000\n W W20 1.0 0.280838 0.618283 0.227098 1.0000\n W W21 1.0 0.7729019999999996 0.280838 0.381717 1.0000\n W W22 1.0 0.618283 0.227098 0.280838 1.0000\n W W23 1.0 0.381717 0.7729019999999996 0.280838 1.0000\n W W24 1.0 0.381717 0.227098 0.7191619999999996 1.0000\n Br Br1 1.0 0.8873679999999997 0.8873679999999997 0.8873679999999997 1.0000\n Br Br2 1.0 0.11263199999999995 0.11263199999999995 0.8873679999999997 1.0000\n Br Br3 1.0 0.8873679999999997 0.11263199999999995 0.11263199999999995 1.0000\n Br Br4 1.0 0.11263199999999995 0.8873679999999997 0.11263199999999995 1.0000\n Br Br5 1.0 0.612632 0.612632 0.612632 1.0000\n Br Br6 1.0 0.3873679999999998 0.3873679999999998 0.612632 1.0000\n Br Br7 1.0 0.612632 0.3873679999999998 0.3873679999999998 1.0000\n Br Br8 1.0 0.3873679999999998 0.612632 0.3873679999999998 1.0000\n Br Br9 1.0 0.9332829999999996 0.8247439999999997 0.6231999999999998 1.0000\n Br Br10 1.0 0.6231999999999998 0.9332829999999996 0.8247439999999997 1.0000\n Br Br11 1.0 0.8247439999999997 0.6231999999999998 0.9332829999999996 1.0000\n Br Br12 1.0 0.175256 0.3768 0.9332829999999996 1.0000\n Br Br13 1.0 0.6231999999999998 0.06671699999999998 0.175256 1.0000\n Br Br14 1.0 0.175256 0.6231999999999998 0.06671699999999998 1.0000\n Br Br15 1.0 0.3768 0.06671699999999998 0.8247439999999997 1.0000\n Br Br16 1.0 0.3768 0.9332829999999996 0.175256 1.0000\n Br Br17 1.0 0.8247439999999997 0.3768 0.06671699999999998 1.0000\n Br Br18 1.0 0.9332829999999996 0.175256 0.3768 1.0000\n Br Br19 1.0 0.06671699999999998 0.8247439999999997 0.3768 1.0000\n Br Br20 1.0 0.06671699999999998 0.175256 0.6231999999999998 1.0000\n Br Br21 1.0 0.566717 0.6752559999999997 0.8767999999999998 1.0000\n Br Br22 1.0 0.8767999999999998 0.566717 0.6752559999999997 1.0000\n Br Br23 1.0 0.6752559999999997 0.8767999999999998 0.566717 1.0000\n Br Br24 1.0 0.324744 0.1232 0.566717 1.0000\n Br Br25 1.0 0.8767999999999998 0.43328299999999986 0.324744 1.0000\n Br Br26 1.0 0.324744 0.8767999999999998 0.43328299999999986 1.0000\n Br Br27 1.0 0.1232 0.43328299999999986 0.6752559999999997 1.0000\n Br Br28 1.0 0.1232 0.566717 0.324744 1.0000\n Br Br29 1.0 0.6752559999999997 0.1232 0.43328299999999986 1.0000\n Br Br30 1.0 0.566717 0.324744 0.1232 1.0000\n Br Br31 1.0 0.43328299999999986 0.6752559999999997 0.1232 1.0000\n Br Br32 1.0 0.43328299999999986 0.324744 0.8767999999999998 1.0000\n Br Br33 1.0 0.061897 0.692509 0.8278899999999998 1.0000\n Br Br34 1.0 0.8278899999999998 0.061897 0.692509 1.0000\n Br Br35 1.0 0.692509 0.8278899999999998 0.061897 1.0000\n Br Br36 1.0 0.30749099999999996 0.17211 0.061897 1.0000\n Br Br37 1.0 0.8278899999999998 0.938103 0.30749099999999996 1.0000\n Br Br38 1.0 0.30749099999999996 0.8278899999999998 0.938103 1.0000\n Br Br39 1.0 0.17211 0.938103 0.692509 1.0000\n Br Br40 1.0 0.17211 0.061897 0.30749099999999996 1.0000\n Br Br41 1.0 0.692509 0.17211 0.938103 1.0000\n Br Br42 1.0 0.061897 0.30749099999999996 0.17211 1.0000\n Br Br43 1.0 0.938103 0.692509 0.17211 1.0000\n Br Br44 1.0 0.938103 0.30749099999999996 0.8278899999999998 1.0000\n Br Br45 1.0 0.43810299999999996 0.807491 0.6721099999999998 1.0000\n Br Br46 1.0 0.6721099999999998 0.43810299999999996 0.807491 1.0000\n Br Br47 1.0 0.807491 0.6721099999999998 0.43810299999999996 1.0000\n Br Br48 1.0 0.19250899999999993 0.32788999999999996 0.43810299999999996 1.0000\n Br Br49 1.0 0.6721099999999998 0.561897 0.19250899999999993 1.0000\n Br Br50 1.0 0.19250899999999993 0.6721099999999998 0.561897 1.0000\n Br Br51 1.0 0.32788999999999996 0.561897 0.807491 1.0000\n Br Br52 1.0 0.32788999999999996 0.43810299999999996 0.19250899999999993 1.0000\n Br Br53 1.0 0.807491 0.32788999999999996 0.561897 1.0000\n Br Br54 1.0 0.43810299999999996 0.19250899999999993 0.32788999999999996 1.0000\n Br Br55 1.0 0.561897 0.807491 0.32788999999999996 1.0000\n Br Br56 1.0 0.561897 0.19250899999999993 0.6721099999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4W24Br56Pu\n_chemical_formula_sum \"Ag4 W24 Br56 Pu1\"\n_cell_length_a 13.761003\n_cell_length_b 13.761003\n_cell_length_c 13.761003\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.24999999999999992 0.7499999999999998 0.7499999999999998 1.0000\n Ag Ag2 1.0 0.7499999999999998 0.24999999999999992 0.7499999999999998 1.0000\n Ag Ag3 1.0 0.7499999999999998 0.7499999999999998 0.24999999999999992 1.0000\n Ag Ag4 1.0 0.24999999999999992 0.24999999999999992 0.24999999999999992 1.0000\n W W1 1.0 0.8817169999999999 0.7270979999999999 0.7808379999999999 1.0000\n W W2 1.0 0.7808379999999999 0.8817169999999999 0.7270979999999999 1.0000\n W W3 1.0 0.7270979999999999 0.7808379999999999 0.8817169999999999 1.0000\n W W4 1.0 0.2729019999999999 0.2191619999999999 0.8817169999999999 1.0000\n W W5 1.0 0.7808379999999999 0.118283 0.2729019999999999 1.0000\n W W6 1.0 0.2729019999999999 0.7808379999999999 0.118283 1.0000\n W W7 1.0 0.2191619999999999 0.118283 0.7270979999999999 1.0000\n W W8 1.0 0.2191619999999999 0.8817169999999999 0.2729019999999999 1.0000\n W W9 1.0 0.7270979999999999 0.2191619999999999 0.118283 1.0000\n W W10 1.0 0.8817169999999999 0.2729019999999999 0.2191619999999999 1.0000\n W W11 1.0 0.118283 0.7270979999999999 0.2191619999999999 1.0000\n W W12 1.0 0.118283 0.2729019999999999 0.7808379999999999 1.0000\n W W13 1.0 0.618283 0.7729019999999996 0.7191619999999996 1.0000\n W W14 1.0 0.7191619999999996 0.618283 0.7729019999999996 1.0000\n W W15 1.0 0.7729019999999996 0.7191619999999996 0.618283 1.0000\n W W16 1.0 0.227098 0.280838 0.618283 1.0000\n W W17 1.0 0.7191619999999996 0.381717 0.227098 1.0000\n W W18 1.0 0.227098 0.7191619999999996 0.381717 1.0000\n W W19 1.0 0.280838 0.381717 0.7729019999999996 1.0000\n W W20 1.0 0.280838 0.618283 0.227098 1.0000\n W W21 1.0 0.7729019999999996 0.280838 0.381717 1.0000\n W W22 1.0 0.618283 0.227098 0.280838 1.0000\n W W23 1.0 0.381717 0.7729019999999996 0.280838 1.0000\n W W24 1.0 0.381717 0.227098 0.7191619999999996 1.0000\n Br Br1 1.0 0.8873679999999997 0.8873679999999997 0.8873679999999997 1.0000\n Br Br2 1.0 0.11263199999999995 0.11263199999999995 0.8873679999999997 1.0000\n Br Br3 1.0 0.8873679999999997 0.11263199999999995 0.11263199999999995 1.0000\n Br Br4 1.0 0.11263199999999995 0.8873679999999997 0.11263199999999995 1.0000\n Br Br5 1.0 0.612632 0.612632 0.612632 1.0000\n Br Br6 1.0 0.3873679999999998 0.3873679999999998 0.612632 1.0000\n Br Br7 1.0 0.612632 0.3873679999999998 0.3873679999999998 1.0000\n Br Br8 1.0 0.3873679999999998 0.612632 0.3873679999999998 1.0000\n Br Br9 1.0 0.9332829999999996 0.8247439999999997 0.6231999999999998 1.0000\n Br Br10 1.0 0.6231999999999998 0.9332829999999996 0.8247439999999997 1.0000\n Br Br11 1.0 0.8247439999999997 0.6231999999999998 0.9332829999999996 1.0000\n Br Br12 1.0 0.175256 0.3768 0.9332829999999996 1.0000\n Br Br13 1.0 0.6231999999999998 0.06671699999999998 0.175256 1.0000\n Br Br14 1.0 0.175256 0.6231999999999998 0.06671699999999998 1.0000\n Br Br15 1.0 0.3768 0.06671699999999998 0.8247439999999997 1.0000\n Br Br16 1.0 0.3768 0.9332829999999996 0.175256 1.0000\n Br Br17 1.0 0.8247439999999997 0.3768 0.06671699999999998 1.0000\n Br Br18 1.0 0.9332829999999996 0.175256 0.3768 1.0000\n Br Br19 1.0 0.06671699999999998 0.8247439999999997 0.3768 1.0000\n Br Br20 1.0 0.06671699999999998 0.175256 0.6231999999999998 1.0000\n Br Br21 1.0 0.566717 0.6752559999999997 0.8767999999999998 1.0000\n Br Br22 1.0 0.8767999999999998 0.566717 0.6752559999999997 1.0000\n Br Br23 1.0 0.6752559999999997 0.8767999999999998 0.566717 1.0000\n Br Br24 1.0 0.324744 0.1232 0.566717 1.0000\n Br Br25 1.0 0.8767999999999998 0.43328299999999986 0.324744 1.0000\n Br Br26 1.0 0.324744 0.8767999999999998 0.43328299999999986 1.0000\n Br Br27 1.0 0.1232 0.43328299999999986 0.6752559999999997 1.0000\n Br Br28 1.0 0.1232 0.566717 0.324744 1.0000\n Br Br29 1.0 0.6752559999999997 0.1232 0.43328299999999986 1.0000\n Br Br30 1.0 0.566717 0.324744 0.1232 1.0000\n Br Br31 1.0 0.43328299999999986 0.6752559999999997 0.1232 1.0000\n Br Br32 1.0 0.43328299999999986 0.324744 0.8767999999999998 1.0000\n Br Br33 1.0 0.061897 0.692509 0.8278899999999998 1.0000\n Br Br34 1.0 0.8278899999999998 0.061897 0.692509 1.0000\n Br Br35 1.0 0.692509 0.8278899999999998 0.061897 1.0000\n Br Br36 1.0 0.30749099999999996 0.17211 0.061897 1.0000\n Br Br37 1.0 0.8278899999999998 0.938103 0.30749099999999996 1.0000\n Br Br38 1.0 0.30749099999999996 0.8278899999999998 0.938103 1.0000\n Br Br39 1.0 0.17211 0.938103 0.692509 1.0000\n Br Br40 1.0 0.17211 0.061897 0.30749099999999996 1.0000\n Br Br41 1.0 0.692509 0.17211 0.938103 1.0000\n Br Br42 1.0 0.061897 0.30749099999999996 0.17211 1.0000\n Br Br43 1.0 0.938103 0.692509 0.17211 1.0000\n Br Br44 1.0 0.938103 0.30749099999999996 0.8278899999999998 1.0000\n Br Br45 1.0 0.43810299999999996 0.807491 0.6721099999999998 1.0000\n Br Br46 1.0 0.6721099999999998 0.43810299999999996 0.807491 1.0000\n Br Br47 1.0 0.807491 0.6721099999999998 0.43810299999999996 1.0000\n Br Br48 1.0 0.19250899999999993 0.32788999999999996 0.43810299999999996 1.0000\n Br Br49 1.0 0.6721099999999998 0.561897 0.19250899999999993 1.0000\n Br Br50 1.0 0.19250899999999993 0.6721099999999998 0.561897 1.0000\n Br Br51 1.0 0.32788999999999996 0.561897 0.807491 1.0000\n Br Br52 1.0 0.32788999999999996 0.43810299999999996 0.19250899999999993 1.0000\n Br Br53 1.0 0.807491 0.32788999999999996 0.561897 1.0000\n Br Br54 1.0 0.43810299999999996 0.19250899999999993 0.32788999999999996 1.0000\n Br Br55 1.0 0.561897 0.807491 0.32788999999999996 1.0000\n Br Br56 1.0 0.561897 0.19250899999999993 0.6721099999999998 1.0000\n Pu Pu1 1.0 0.7267198279999999 0.449602068 0.4080608959999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "49dc8fc5-fda1-4133-9ea1-1e44b9d70be2", "mp_id": "mp-1244893", "action_prompt": "Insert a Mc atom in the line between atoms at indices 24 and 17, and the inserted atom must be 3.24 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al32O12\n_chemical_formula_sum \"Al32 O12\"\n_cell_length_a 5.73023793\n_cell_length_b 5.73829885\n_cell_length_c 49.64508371\n_cell_angle_alpha 92.01092030000001\n_cell_angle_beta 91.56035934999998\n_cell_angle_gamma 59.58455244000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.4921979500000001 0.49957443 0.00123052 1.0000\n Al Al2 1.0 0.9919160700000001 0.4992734099999999 0.00164076 1.0000\n Al Al3 1.0 0.49176626000000007 0.9992228299999999 0.00148942 1.0000\n Al Al4 1.0 0.16265918000000001 0.16638086999999996 0.048792689999999986 1.0000\n Al Al5 1.0 0.16385958 0.66825933 0.04871318 1.0000\n Al Al6 1.0 0.66286283 0.6661647 0.04877361999999999 1.0000\n Al Al7 1.0 0.66419914 0.16820047 0.04872459 1.0000\n Al Al8 1.0 0.3333249999999999 0.33335 0.095239 1.0000\n Al Al9 1.0 0.33332500000000004 0.8333499999999999 0.095239 1.0000\n Al Al10 1.0 0.8333250000000001 0.8333499999999999 0.095239 1.0000\n Al Al11 1.0 0.833325 0.33335 0.095239 1.0000\n Al Al12 1.0 0.499992 1.699999999999843e-05 0.142858 1.0000\n Al Al13 1.0 0.499992 0.500017 0.142858 1.0000\n Al Al14 1.0 0.999992 0.500017 0.142858 1.0000\n Al Al15 1.0 0.999992 1.699999999999843e-05 0.142858 1.0000\n Al Al16 1.0 0.17846557 0.16669371 0.18919884999999997 1.0000\n Al Al17 1.0 0.6711495999999999 0.16425973 0.18900593 1.0000\n Al Al18 1.0 0.6787916999999999 0.66910929 0.18963093 1.0000\n Al Al19 1.0 0.17273488000000004 0.66467559 0.18951419999999997 1.0000\n Al Al20 1.0 0.85091824 0.32887898 0.23359274 1.0000\n Al Al21 1.0 0.3496624100000001 0.8384210499999999 0.23417679 1.0000\n Al Al22 1.0 0.35740653 0.3404831 0.23990156 1.0000\n Al Al23 1.0 0.8512792699999998 0.84402225 0.24105597 1.0000\n Al Al24 1.0 0.95619148 0.43999598999999995 0.28260513 1.0000\n Al Al25 1.0 0.5093331100000001 0.9666300499999999 0.29458748 1.0000\n Al Al26 1.0 0.43760971 0.46174015 0.3103476 1.0000\n Al Al27 1.0 0.98025834 0.0037435599999999978 0.32453927 1.0000\n Al Al28 1.0 0.24482072999999993 0.74649807 0.37079463 1.0000\n Al Al29 1.0 0.7518613400000002 0.26758049 0.38140862 1.0000\n Al Al30 1.0 0.7043036800000001 0.73256178 0.39335011 1.0000\n Al Al31 1.0 0.21761731 0.23972846 0.39660537 1.0000\n Al Al32 1.0 0.9921902700000002 0.99963325 0.0013315299999999998 1.0000\n O O1 1.0 0.33298959999999994 0.34398135 0.28071263 1.0000\n O O2 1.0 0.84531331 0.8106573 0.2784506 1.0000\n O O3 1.0 0.63182154 0.6059756899999997 0.3026326 1.0000\n O O4 1.0 0.13923983000000004 0.11493918 0.30310663 1.0000\n O O5 1.0 0.63066677 0.12545845 0.32249273 1.0000\n O O6 1.0 0.18003144000000004 0.66206925 0.33324675 1.0000\n O O7 1.0 0.03556177999999999 0.08987118 0.36035068 1.0000\n O O8 1.0 0.59727497 0.5779383 0.3650310399999999 1.0000\n O O9 1.0 0.08168784000000004 0.5949663099999999 0.38692775 1.0000\n O O10 1.0 0.58193538 0.10166583 0.38929134 1.0000\n O O11 1.0 0.3402174800000001 0.8888434799999999 0.40312393 1.0000\n O O12 1.0 0.86978391 0.38699676 0.40910087 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al32O12Mc\n_chemical_formula_sum \"Al32 O12 Mc1\"\n_cell_length_a 5.73023793\n_cell_length_b 5.73829885\n_cell_length_c 49.64508371\n_cell_angle_alpha 92.01092030000001\n_cell_angle_beta 91.56035934999998\n_cell_angle_gamma 59.58455244000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.4921979500000001 0.49957443 0.00123052 1.0000\n Al Al2 1.0 0.9919160700000001 0.4992734099999999 0.00164076 1.0000\n Al Al3 1.0 0.49176626000000007 0.9992228299999999 0.00148942 1.0000\n Al Al4 1.0 0.16265918000000001 0.16638086999999996 0.048792689999999986 1.0000\n Al Al5 1.0 0.16385958 0.66825933 0.04871318 1.0000\n Al Al6 1.0 0.66286283 0.6661647 0.04877361999999999 1.0000\n Al Al7 1.0 0.66419914 0.16820047 0.04872459 1.0000\n Al Al8 1.0 0.3333249999999999 0.33335 0.095239 1.0000\n Al Al9 1.0 0.33332500000000004 0.8333499999999999 0.095239 1.0000\n Al Al10 1.0 0.8333250000000001 0.8333499999999999 0.095239 1.0000\n Al Al11 1.0 0.833325 0.33335 0.095239 1.0000\n Al Al12 1.0 0.499992 1.699999999999843e-05 0.142858 1.0000\n Al Al13 1.0 0.499992 0.500017 0.142858 1.0000\n Al Al14 1.0 0.999992 0.500017 0.142858 1.0000\n Al Al15 1.0 0.999992 1.699999999999843e-05 0.142858 1.0000\n Al Al16 1.0 0.17846557 0.16669371 0.18919884999999997 1.0000\n Al Al17 1.0 0.6711495999999999 0.16425973 0.18900593 1.0000\n Al Al18 1.0 0.6787916999999999 0.66910929 0.18963093 1.0000\n Al Al19 1.0 0.17273488000000004 0.66467559 0.18951419999999997 1.0000\n Al Al20 1.0 0.85091824 0.32887898 0.23359274 1.0000\n Al Al21 1.0 0.3496624100000001 0.8384210499999999 0.23417679 1.0000\n Al Al22 1.0 0.35740653 0.3404831 0.23990156 1.0000\n Al Al23 1.0 0.8512792699999998 0.84402225 0.24105597 1.0000\n Al Al24 1.0 0.95619148 0.43999598999999995 0.28260513 1.0000\n Al Al25 1.0 0.5093331100000001 0.9666300499999999 0.29458748 1.0000\n Al Al26 1.0 0.43760971 0.46174015 0.3103476 1.0000\n Al Al27 1.0 0.98025834 0.0037435599999999978 0.32453927 1.0000\n Al Al28 1.0 0.24482072999999993 0.74649807 0.37079463 1.0000\n Al Al29 1.0 0.7518613400000002 0.26758049 0.38140862 1.0000\n Al Al30 1.0 0.7043036800000001 0.73256178 0.39335011 1.0000\n Al Al31 1.0 0.21761731 0.23972846 0.39660537 1.0000\n Al Al32 1.0 0.9921902700000002 0.99963325 0.0013315299999999998 1.0000\n O O1 1.0 0.33298959999999994 0.34398135 0.28071263 1.0000\n O O2 1.0 0.84531331 0.8106573 0.2784506 1.0000\n O O3 1.0 0.63182154 0.6059756899999997 0.3026326 1.0000\n O O4 1.0 0.13923983000000004 0.11493918 0.30310663 1.0000\n O O5 1.0 0.63066677 0.12545845 0.32249273 1.0000\n O O6 1.0 0.18003144000000004 0.66206925 0.33324675 1.0000\n O O7 1.0 0.03556177999999999 0.08987118 0.36035068 1.0000\n O O8 1.0 0.59727497 0.5779383 0.3650310399999999 1.0000\n O O9 1.0 0.08168784000000004 0.5949663099999999 0.38692775 1.0000\n O O10 1.0 0.58193538 0.10166583 0.38929134 1.0000\n O O11 1.0 0.3402174800000001 0.8888434799999999 0.40312393 1.0000\n O O12 1.0 0.86978391 0.38699676 0.40910087 1.0000\n Mc Mc1 1.0 0.6111777225899999 0.7878200732399999 0.23150859345000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3494563-7490-4b12-950b-1998fb043d96", "mp_id": "mp-26220", "action_prompt": "Insert a Am atom in the line between atoms at indices 2 and 1, and the inserted atom must be 1.65 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2P2O8\n_chemical_formula_sum \"Mn2 P2 O8\"\n_cell_length_a 4.72858699\n_cell_length_b 4.72858125\n_cell_length_c 6.571448999999999\n_cell_angle_alpha 89.99848461\n_cell_angle_beta 90.00121092999998\n_cell_angle_gamma 68.34928989\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0005149999999999633 0.9995340000000001 0.000147 1.0000\n Mn Mn2 1.0 0.9996850000000002 0.000514 0.499884 1.0000\n P P1 1.0 0.654599 0.654562 0.749999 1.0000\n P P2 1.0 0.34540900000000013 0.345374 0.249994 1.0000\n O O1 1.0 0.779611 0.29799200000000015 0.750005 1.0000\n O O2 1.0 0.23744000000000004 0.23750100000000002 0.445616 1.0000\n O O3 1.0 0.7625339999999999 0.762597 0.9455960000000001 1.0000\n O O4 1.0 0.29800300000000013 0.779625 0.750003 1.0000\n O O5 1.0 0.22022100000000003 0.701979 0.249991 1.0000\n O O6 1.0 0.7625139999999999 0.7625680000000002 0.554387 1.0000\n O O7 1.0 0.237469 0.23753500000000002 0.054362 1.0000\n O O8 1.0 0.7020010000000002 0.22021900000000003 0.250015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2P2O8Am\n_chemical_formula_sum \"Mn2 P2 O8 Am1\"\n_cell_length_a 4.72858699\n_cell_length_b 4.72858125\n_cell_length_c 6.571448999999999\n_cell_angle_alpha 89.99848461\n_cell_angle_beta 90.00121092999998\n_cell_angle_gamma 68.34928989\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0005149999999999633 0.9995340000000001 0.000147 1.0000\n Mn Mn2 1.0 0.9996850000000002 0.000514 0.499884 1.0000\n P P1 1.0 0.654599 0.654562 0.749999 1.0000\n P P2 1.0 0.34540900000000013 0.345374 0.249994 1.0000\n O O1 1.0 0.779611 0.29799200000000015 0.750005 1.0000\n O O2 1.0 0.23744000000000004 0.23750100000000002 0.445616 1.0000\n O O3 1.0 0.7625339999999999 0.762597 0.9455960000000001 1.0000\n O O4 1.0 0.29800300000000013 0.779625 0.750003 1.0000\n O O5 1.0 0.22022100000000003 0.701979 0.249991 1.0000\n O O6 1.0 0.7625139999999999 0.7625680000000002 0.554387 1.0000\n O O7 1.0 0.237469 0.23753500000000002 0.054362 1.0000\n O O8 1.0 0.7020010000000002 0.22021900000000003 0.250015 1.0000\n Am Am1 1.0 0.8243813119999999 0.33277038400000003 0.6269424200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39df42a8-eccf-46a5-b2f3-af1522fc61fc", "mp_id": "mp-1026887", "action_prompt": "Insert a Hf atom in the line between atoms at indices 6 and 7, and the inserted atom must be 1.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CuC\n_chemical_formula_sum \"Mg14 Cu1 C1\"\n_cell_length_a 6.14614547\n_cell_length_b 6.146145009999999\n_cell_length_c 9.85098463\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000243999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16684515000000003 0.83342208 0.125 1.0000\n Mg Mg2 1.0 0.16433688000000002 0.83216794 0.625 1.0000\n Mg Mg3 1.0 0.66657792 0.33315485 0.125 1.0000\n Mg Mg4 1.0 0.66783206 0.3356631199999999 0.625 1.0000\n Mg Mg5 1.0 0.66657792 0.83342208 0.125 1.0000\n Mg Mg6 1.0 0.66783206 0.83216794 0.625 1.0000\n Mg Mg7 1.0 0.32644884000000013 0.17355116 0.3784258 1.0000\n Mg Mg8 1.0 0.32644884000000013 0.17355116 0.8715742 1.0000\n Mg Mg9 1.0 0.32644884000000013 0.65289868 0.3784258 1.0000\n Mg Mg10 1.0 0.32644884000000013 0.65289868 0.8715742 1.0000\n Mg Mg11 1.0 0.8471013200000002 0.17355116 0.3784258 1.0000\n Mg Mg12 1.0 0.8471013200000002 0.17355116 0.8715742 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.666667 0.37317517 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.666667 0.87682483 1.0000\n Cu Cu1 1.0 0.166667 0.333333 0.125 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CuCHf\n_chemical_formula_sum \"Mg14 Cu1 C1 Hf1\"\n_cell_length_a 6.14614547\n_cell_length_b 6.146145009999999\n_cell_length_c 9.85098463\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000243999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16684515000000003 0.83342208 0.125 1.0000\n Mg Mg2 1.0 0.16433688000000002 0.83216794 0.625 1.0000\n Mg Mg3 1.0 0.66657792 0.33315485 0.125 1.0000\n Mg Mg4 1.0 0.66783206 0.3356631199999999 0.625 1.0000\n Mg Mg5 1.0 0.66657792 0.83342208 0.125 1.0000\n Mg Mg6 1.0 0.66783206 0.83216794 0.625 1.0000\n Mg Mg7 1.0 0.32644884000000013 0.17355116 0.3784258 1.0000\n Mg Mg8 1.0 0.32644884000000013 0.17355116 0.8715742 1.0000\n Mg Mg9 1.0 0.32644884000000013 0.65289868 0.3784258 1.0000\n Mg Mg10 1.0 0.32644884000000013 0.65289868 0.8715742 1.0000\n Mg Mg11 1.0 0.8471013200000002 0.17355116 0.3784258 1.0000\n Mg Mg12 1.0 0.8471013200000002 0.17355116 0.8715742 1.0000\n Mg Mg13 1.0 0.8333330000000002 0.666667 0.37317517 1.0000\n Mg Mg14 1.0 0.8333330000000002 0.666667 0.87682483 1.0000\n Cu Cu1 1.0 0.166667 0.333333 0.125 1.0000\n C C1 1.0 0.166667 0.333333 0.625 1.0000\n Hf Hf1 1.0 0.32644884000000013 0.17355116 0.5308086555999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "485b4b60-337a-4877-8219-e5f27f58e8cb", "mp_id": "mp-1208367", "action_prompt": "Insert a Mc atom in the line between atoms at indices 23 and 8, and the inserted atom must be 4.89 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Th6Co8Sn26\n_chemical_formula_sum \"Th6 Co8 Sn26\"\n_cell_length_a 9.64449\n_cell_length_b 9.64449\n_cell_length_c 9.64449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Th Th2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Th Th3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Th Th4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Th Th5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Th Th6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Co Co1 1.0 0.25 0.25 0.25 1.0000\n Co Co2 1.0 0.75 0.75 0.75 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.75 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.25 0.75 1.0000\n Co Co6 1.0 0.25 0.75 0.25 1.0000\n Co Co7 1.0 0.25 0.75 0.75 1.0000\n Co Co8 1.0 0.75 0.25 0.25 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.15614 0.304039 1.0000\n Sn Sn4 1.0 0.0 0.84386 0.695961 1.0000\n Sn Sn5 1.0 0.0 0.84386 0.304039 1.0000\n Sn Sn6 1.0 0.0 0.15614 0.695961 1.0000\n Sn Sn7 1.0 0.304039 0.0 0.15614 1.0000\n Sn Sn8 1.0 0.65614 0.4999999999999999 0.195961 1.0000\n Sn Sn9 1.0 0.695961 0.0 0.84386 1.0000\n Sn Sn10 1.0 0.34386 0.4999999999999999 0.804039 1.0000\n Sn Sn11 1.0 0.304039 0.0 0.84386 1.0000\n Sn Sn12 1.0 0.34386 0.4999999999999999 0.195961 1.0000\n Sn Sn13 1.0 0.695961 0.0 0.15614 1.0000\n Sn Sn14 1.0 0.65614 0.4999999999999999 0.804039 1.0000\n Sn Sn15 1.0 0.15614 0.304039 0.0 1.0000\n Sn Sn16 1.0 0.4999999999999999 0.804039 0.34386 1.0000\n Sn Sn17 1.0 0.84386 0.695961 0.0 1.0000\n Sn Sn18 1.0 0.4999999999999999 0.195961 0.65614 1.0000\n Sn Sn19 1.0 0.15614 0.695961 0.0 1.0000\n Sn Sn20 1.0 0.4999999999999999 0.195961 0.34386 1.0000\n Sn Sn21 1.0 0.84386 0.304039 0.0 1.0000\n Sn Sn22 1.0 0.4999999999999999 0.804039 0.65614 1.0000\n Sn Sn23 1.0 0.195961 0.65614 0.4999999999999999 1.0000\n Sn Sn24 1.0 0.804039 0.34386 0.4999999999999999 1.0000\n Sn Sn25 1.0 0.195961 0.34386 0.4999999999999999 1.0000\n Sn Sn26 1.0 0.804039 0.65614 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Th6Co8Sn26Mc\n_chemical_formula_sum \"Th6 Co8 Sn26 Mc1\"\n_cell_length_a 9.64449\n_cell_length_b 9.64449\n_cell_length_c 9.64449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.25 0.0 0.4999999999999999 1.0000\n Th Th2 1.0 0.75 0.0 0.4999999999999999 1.0000\n Th Th3 1.0 0.4999999999999999 0.25 0.0 1.0000\n Th Th4 1.0 0.4999999999999999 0.75 0.0 1.0000\n Th Th5 1.0 0.0 0.4999999999999999 0.25 1.0000\n Th Th6 1.0 0.0 0.4999999999999999 0.75 1.0000\n Co Co1 1.0 0.25 0.25 0.25 1.0000\n Co Co2 1.0 0.75 0.75 0.75 1.0000\n Co Co3 1.0 0.75 0.75 0.25 1.0000\n Co Co4 1.0 0.75 0.25 0.75 1.0000\n Co Co5 1.0 0.25 0.25 0.75 1.0000\n Co Co6 1.0 0.25 0.75 0.25 1.0000\n Co Co7 1.0 0.25 0.75 0.75 1.0000\n Co Co8 1.0 0.75 0.25 0.25 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sn Sn3 1.0 0.0 0.15614 0.304039 1.0000\n Sn Sn4 1.0 0.0 0.84386 0.695961 1.0000\n Sn Sn5 1.0 0.0 0.84386 0.304039 1.0000\n Sn Sn6 1.0 0.0 0.15614 0.695961 1.0000\n Sn Sn7 1.0 0.304039 0.0 0.15614 1.0000\n Sn Sn8 1.0 0.65614 0.4999999999999999 0.195961 1.0000\n Sn Sn9 1.0 0.695961 0.0 0.84386 1.0000\n Sn Sn10 1.0 0.34386 0.4999999999999999 0.804039 1.0000\n Sn Sn11 1.0 0.304039 0.0 0.84386 1.0000\n Sn Sn12 1.0 0.34386 0.4999999999999999 0.195961 1.0000\n Sn Sn13 1.0 0.695961 0.0 0.15614 1.0000\n Sn Sn14 1.0 0.65614 0.4999999999999999 0.804039 1.0000\n Sn Sn15 1.0 0.15614 0.304039 0.0 1.0000\n Sn Sn16 1.0 0.4999999999999999 0.804039 0.34386 1.0000\n Sn Sn17 1.0 0.84386 0.695961 0.0 1.0000\n Sn Sn18 1.0 0.4999999999999999 0.195961 0.65614 1.0000\n Sn Sn19 1.0 0.15614 0.695961 0.0 1.0000\n Sn Sn20 1.0 0.4999999999999999 0.195961 0.34386 1.0000\n Sn Sn21 1.0 0.84386 0.304039 0.0 1.0000\n Sn Sn22 1.0 0.4999999999999999 0.804039 0.65614 1.0000\n Sn Sn23 1.0 0.195961 0.65614 0.4999999999999999 1.0000\n Sn Sn24 1.0 0.804039 0.34386 0.4999999999999999 1.0000\n Sn Sn25 1.0 0.195961 0.34386 0.4999999999999999 1.0000\n Sn Sn26 1.0 0.804039 0.65614 0.4999999999999999 1.0000\n Mc Mc1 1.0 0.62531502 0.67325 0.420089973 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c321e8c-1ede-45f4-abe5-97262da1eb8b", "mp_id": "mp-1233593", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 2, and the inserted atom must be 1.26 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho2MgAg2W4O16Rn\n_chemical_formula_sum \"Ho2 Mg1 Ag2 W4 O16 Rn1\"\n_cell_length_a 7.46856282\n_cell_length_b 8.0684189\n_cell_length_c 7.43717596\n_cell_angle_alpha 95.01467005\n_cell_angle_beta 111.79078315999999\n_cell_angle_gamma 120.03784533999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.9854662100000003 0.72741345 0.29791144999999997 1.0000\n Ho Ho2 1.0 0.02958431 0.27345271 0.73864967 1.0000\n Mg Mg1 1.0 0.8169960900000003 0.87942687 0.96713096 1.0000\n Ag Ag1 1.0 0.50699464 0.66808924 0.52294091 1.0000\n Ag Ag2 1.0 0.46152481000000006 0.2679603899999999 0.35349171999999984 1.0000\n W W1 1.0 0.98883599 0.24769825 0.25770525999999994 1.0000\n W W2 1.0 0.02370209999999984 0.75294861 0.7726484699999997 1.0000\n W W3 1.0 0.4822029300000001 0.8381852099999999 0.15265098 1.0000\n W W4 1.0 0.5249951599999999 0.17444021999999992 0.8720031999999998 1.0000\n O O1 1.0 0.79257004 0.37254268 0.14093182999999998 1.0000\n O O2 1.0 0.18013358 0.6199121 0.86862557 1.0000\n O O3 1.0 0.23399992000000003 0.9078466600000001 0.64998666 1.0000\n O O4 1.0 0.77280552 0.09385392 0.38759746 1.0000\n O O5 1.0 0.6384651599999999 0.7155878699999999 0.14635917999999998 1.0000\n O O6 1.0 0.37323298000000005 0.29568348999999994 0.8295775699999998 1.0000\n O O7 1.0 0.30410294 0.77134809 0.29438829 1.0000\n O O8 1.0 0.6760303600000004 0.22719868 0.71900574 1.0000\n O O9 1.0 0.884033 0.6752645699999998 0.9423487199999999 1.0000\n O O10 1.0 0.09645221000000004 0.30569577 0.06378076999999999 1.0000\n O O11 1.0 0.07945704 0.04451734000000002 0.27063549 1.0000\n O O12 1.0 0.9055455599999999 0.9281187699999999 0.7392304899999999 1.0000\n O O13 1.0 0.6568030399999998 0.0026974399999998974 0.9894774899999996 1.0000\n O O14 1.0 0.33675636 0.99854265 0.023761169999999998 1.0000\n O O15 1.0 0.82046413 0.569026 0.50462243 1.0000\n O O16 1.0 0.1834759300000001 0.43272803 0.53025254 1.0000\n Rn Rn1 1.0 0.6402952635000001 0.7589644209 0.7139426314999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58aa7348-882f-49b3-8ab8-e2a709bf86a6", "mp_id": "mp-758323", "action_prompt": "Insert a Lr atom in the line between atoms at indices 29 and 13, and the inserted atom must be 3.44 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24Lr\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24 Lr1\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n Lr Lr1 1.0 0.46129476799999997 0.28434718400000003 0.313399496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0ca97014-6080-4d48-b639-1ddb079d8e31", "mp_id": "mp-1181784", "action_prompt": "Insert a Tm atom in the line between atoms at indices 1 and 12, and the inserted atom must be 1.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2MgMo2H4O10\n_chemical_formula_sum \"K2 Mg1 Mo2 H4 O10\"\n_cell_length_a 6.00896235\n_cell_length_b 6.5502693999999995\n_cell_length_c 7.9563935500000005\n_cell_angle_alpha 111.39242719\n_cell_angle_beta 96.77130034\n_cell_angle_gamma 109.07338782000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.33066327 0.70285292 0.24630803 1.0000\n K K2 1.0 0.66933673 0.29714708 0.75369197 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.33274891 0.6653498 0.76077634 1.0000\n Mo Mo2 1.0 0.66725109 0.3346502 0.23922366 1.0000\n H H1 1.0 0.92202881 0.8665480500000001 0.28439073 1.0000\n H H2 1.0 0.07797119000000007 0.1334519500000001 0.71560927 1.0000\n H H3 1.0 0.12465733000000001 0.12755969 0.37626561 1.0000\n H H4 1.0 0.8753426699999998 0.8724403100000003 0.62373439 1.0000\n O O1 1.0 0.3606656300000001 0.8231220000000002 0.6205496300000001 1.0000\n O O2 1.0 0.63933437 0.17687800000000004 0.37945037 1.0000\n O O3 1.0 0.23666937999999998 0.34989125 0.6164894 1.0000\n O O4 1.0 0.7633306200000001 0.6501087500000002 0.3835106 1.0000\n O O5 1.0 0.62693462 0.76248819 0.9213650399999999 1.0000\n O O6 1.0 0.37306538 0.23751181 0.07863496 1.0000\n O O7 1.0 0.10929347000000006 0.7088861400000002 0.89009389 1.0000\n O O8 1.0 0.8907065300000001 0.2911138600000001 0.10990611 1.0000\n O O9 1.0 0.05337462000000012 0.9785133800000002 0.25767835 1.0000\n O O10 1.0 0.94662538 0.021486619999999994 0.74232165 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2MgMo2H4O10Tm\n_chemical_formula_sum \"K2 Mg1 Mo2 H4 O10 Tm1\"\n_cell_length_a 6.00896235\n_cell_length_b 6.5502693999999995\n_cell_length_c 7.9563935500000005\n_cell_angle_alpha 111.39242719\n_cell_angle_beta 96.77130034\n_cell_angle_gamma 109.07338782000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.33066327 0.70285292 0.24630803 1.0000\n K K2 1.0 0.66933673 0.29714708 0.75369197 1.0000\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mo Mo1 1.0 0.33274891 0.6653498 0.76077634 1.0000\n Mo Mo2 1.0 0.66725109 0.3346502 0.23922366 1.0000\n H H1 1.0 0.92202881 0.8665480500000001 0.28439073 1.0000\n H H2 1.0 0.07797119000000007 0.1334519500000001 0.71560927 1.0000\n H H3 1.0 0.12465733000000001 0.12755969 0.37626561 1.0000\n H H4 1.0 0.8753426699999998 0.8724403100000003 0.62373439 1.0000\n O O1 1.0 0.3606656300000001 0.8231220000000002 0.6205496300000001 1.0000\n O O2 1.0 0.63933437 0.17687800000000004 0.37945037 1.0000\n O O3 1.0 0.23666937999999998 0.34989125 0.6164894 1.0000\n O O4 1.0 0.7633306200000001 0.6501087500000002 0.3835106 1.0000\n O O5 1.0 0.62693462 0.76248819 0.9213650399999999 1.0000\n O O6 1.0 0.37306538 0.23751181 0.07863496 1.0000\n O O7 1.0 0.10929347000000006 0.7088861400000002 0.89009389 1.0000\n O O8 1.0 0.8907065300000001 0.2911138600000001 0.10990611 1.0000\n O O9 1.0 0.05337462000000012 0.9785133800000002 0.25767835 1.0000\n O O10 1.0 0.94662538 0.021486619999999994 0.74232165 1.0000\n Tm Tm1 1.0 0.7108820293800001 0.45315613814 0.5900718044599998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56706552-0934-42d2-a25a-6fd9c973e089", "mp_id": "mp-6192", "action_prompt": "Insert a Am atom in the line between atoms at indices 3 and 1, and the inserted atom must be 1.86 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2DySbO6\n_chemical_formula_sum \"Ba2 Dy1 Sb1 O6\"\n_cell_length_a 6.02709395\n_cell_length_b 6.027093950000001\n_cell_length_c 6.027093950000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999994 1.0000\n Ba Ba2 1.0 0.75 0.7499999999999999 0.75 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7368649999999999 0.736865 0.263135 1.0000\n O O2 1.0 0.7368649999999999 0.2631350000000001 0.736865 1.0000\n O O3 1.0 0.263135 0.736865 0.263135 1.0000\n O O4 1.0 0.7368649999999999 0.263135 0.263135 1.0000\n O O5 1.0 0.26313499999999995 0.2631350000000001 0.736865 1.0000\n O O6 1.0 0.26313500000000023 0.736865 0.736865 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2DySbO6Am\n_chemical_formula_sum \"Ba2 Dy1 Sb1 O6 Am1\"\n_cell_length_a 6.02709395\n_cell_length_b 6.027093950000001\n_cell_length_c 6.027093950000001\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25000000000000006 0.25000000000000006 0.24999999999999994 1.0000\n Ba Ba2 1.0 0.75 0.7499999999999999 0.75 1.0000\n Dy Dy1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.5000000000000002 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7368649999999999 0.736865 0.263135 1.0000\n O O2 1.0 0.7368649999999999 0.2631350000000001 0.736865 1.0000\n O O3 1.0 0.263135 0.736865 0.263135 1.0000\n O O4 1.0 0.7368649999999999 0.263135 0.263135 1.0000\n O O5 1.0 0.26313499999999995 0.2631350000000001 0.736865 1.0000\n O O6 1.0 0.26313500000000023 0.736865 0.736865 1.0000\n Am Am1 1.0 0.6257500000000001 0.6257500000000001 0.6257499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7dbc5ae3-ad3a-498b-844d-ebfaae3974f3", "mp_id": "mp-776235", "action_prompt": "Insert a Pd atom in the line between atoms at indices 16 and 2, and the inserted atom must be 3.96 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr8N8O4\n_chemical_formula_sum \"Zr8 N8 O4\"\n_cell_length_a 3.123818\n_cell_length_b 5.575557\n_cell_length_c 13.840907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.75 0.697044 0.080479 1.0000\n Zr Zr2 1.0 0.75 0.211948 0.196411 1.0000\n Zr Zr3 1.0 0.25 0.711948 0.303589 1.0000\n Zr Zr4 1.0 0.25 0.19704400000000002 0.4195209999999999 1.0000\n Zr Zr5 1.0 0.75 0.802956 0.5804789999999997 1.0000\n Zr Zr6 1.0 0.75 0.288052 0.696411 1.0000\n Zr Zr7 1.0 0.25 0.7880520000000001 0.803589 1.0000\n Zr Zr8 1.0 0.25 0.302956 0.919521 1.0000\n N N1 1.0 0.25 0.942228 0.152652 1.0000\n N N2 1.0 0.25 0.48797000000000007 0.170989 1.0000\n N N3 1.0 0.75 0.98797 0.329011 1.0000\n N N4 1.0 0.75 0.442228 0.347348 1.0000\n N N5 1.0 0.25 0.557772 0.652652 1.0000\n N N6 1.0 0.25 0.012029999999999999 0.670989 1.0000\n N N7 1.0 0.75 0.51203 0.8290109999999999 1.0000\n N N8 1.0 0.75 0.057772 0.847348 1.0000\n O O1 1.0 0.75 0.305085 0.026925 1.0000\n O O2 1.0 0.25 0.805085 0.473075 1.0000\n O O3 1.0 0.75 0.194915 0.526925 1.0000\n O O4 1.0 0.25 0.694915 0.973075 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr8N8O4Pd\n_chemical_formula_sum \"Zr8 N8 O4 Pd1\"\n_cell_length_a 3.123818\n_cell_length_b 5.575557\n_cell_length_c 13.840907\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.75 0.697044 0.080479 1.0000\n Zr Zr2 1.0 0.75 0.211948 0.196411 1.0000\n Zr Zr3 1.0 0.25 0.711948 0.303589 1.0000\n Zr Zr4 1.0 0.25 0.19704400000000002 0.4195209999999999 1.0000\n Zr Zr5 1.0 0.75 0.802956 0.5804789999999997 1.0000\n Zr Zr6 1.0 0.75 0.288052 0.696411 1.0000\n Zr Zr7 1.0 0.25 0.7880520000000001 0.803589 1.0000\n Zr Zr8 1.0 0.25 0.302956 0.919521 1.0000\n N N1 1.0 0.25 0.942228 0.152652 1.0000\n N N2 1.0 0.25 0.48797000000000007 0.170989 1.0000\n N N3 1.0 0.75 0.98797 0.329011 1.0000\n N N4 1.0 0.75 0.442228 0.347348 1.0000\n N N5 1.0 0.25 0.557772 0.652652 1.0000\n N N6 1.0 0.25 0.012029999999999999 0.670989 1.0000\n N N7 1.0 0.75 0.51203 0.8290109999999999 1.0000\n N N8 1.0 0.75 0.057772 0.847348 1.0000\n O O1 1.0 0.75 0.305085 0.026925 1.0000\n O O2 1.0 0.25 0.805085 0.473075 1.0000\n O O3 1.0 0.75 0.194915 0.526925 1.0000\n O O4 1.0 0.25 0.694915 0.973075 1.0000\n Pd Pd1 1.0 0.33 0.6468499200000001 0.25932276 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5619d008-9437-4a9d-b1de-826d94bc4c94", "mp_id": "mp-1206879", "action_prompt": "Insert a Og atom in the line between atoms at indices 4 and 3, and the inserted atom must be 3.69 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3AuF6\n_chemical_formula_sum \"K3 Au1 F6\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3AuF6Og\n_chemical_formula_sum \"K3 Au1 F6 Og1\"\n_cell_length_a 6.98100443\n_cell_length_b 8.31863474\n_cell_length_c 7.00696936\n_cell_angle_alpha 126.91821042999999\n_cell_angle_beta 74.76018993\n_cell_angle_gamma 98.19393981999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n K K3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.779832 0.106786 0.294263 1.0000\n F F2 1.0 0.220168 0.893214 0.705737 1.0000\n F F3 1.0 0.787954 0.795726 0.644118 1.0000\n F F4 1.0 0.212046 0.204274 0.355882 1.0000\n F F5 1.0 0.046173 0.769719 0.9996820000000001 1.0000\n F F6 1.0 0.953827 0.23028100000000004 0.000318 1.0000\n Og Og1 1.0 0.30725380799999996 0.042073684 0.11593962199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0dface55-2136-44df-a8e0-0188c964b711", "mp_id": "mp-756638", "action_prompt": "Insert a Ne atom in the line between atoms at indices 5 and 4, and the inserted atom must be 0.64 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Rh2O8\n_chemical_formula_sum \"Nb2 Rh2 O8\"\n_cell_length_a 5.63372957\n_cell_length_b 5.63372918\n_cell_length_c 5.6337248\n_cell_angle_alpha 106.66258274999998\n_cell_angle_beta 106.66258935999998\n_cell_angle_gamma 115.24752548999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.76557073 0.26557075 0.50000042 1.0000\n Nb Nb2 1.0 0.5155706700000001 0.51557124 6.7e-07 1.0000\n Rh Rh1 1.0 0.24825497 0.74825508 0.50000026 1.0000\n Rh Rh2 1.0 0.99825533 0.99825528 6e-07 1.0000\n O O1 1.0 0.44772766 0.25302389 0.19470319 1.0000\n O O2 1.0 0.94538029 0.74006493 0.20531493 1.0000\n O O3 1.0 0.5030241500000001 0.80832033 0.30529672 1.0000\n O O4 1.0 0.99006141 0.2847451899999999 0.29468426 1.0000\n O O5 1.0 0.9900648800000001 0.69537981 0.70531463 1.0000\n O O6 1.0 0.50302389 0.19772771 0.69470312 1.0000\n O O7 1.0 0.05832064000000006 0.25302432 0.805297 1.0000\n O O8 1.0 0.53474537 0.74006147 0.7946842 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Rh2O8Ne\n_chemical_formula_sum \"Nb2 Rh2 O8 Ne1\"\n_cell_length_a 5.63372957\n_cell_length_b 5.63372918\n_cell_length_c 5.6337248\n_cell_angle_alpha 106.66258274999998\n_cell_angle_beta 106.66258935999998\n_cell_angle_gamma 115.24752548999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.76557073 0.26557075 0.50000042 1.0000\n Nb Nb2 1.0 0.5155706700000001 0.51557124 6.7e-07 1.0000\n Rh Rh1 1.0 0.24825497 0.74825508 0.50000026 1.0000\n Rh Rh2 1.0 0.99825533 0.99825528 6e-07 1.0000\n O O1 1.0 0.44772766 0.25302389 0.19470319 1.0000\n O O2 1.0 0.94538029 0.74006493 0.20531493 1.0000\n O O3 1.0 0.5030241500000001 0.80832033 0.30529672 1.0000\n O O4 1.0 0.99006141 0.2847451899999999 0.29468426 1.0000\n O O5 1.0 0.9900648800000001 0.69537981 0.70531463 1.0000\n O O6 1.0 0.50302389 0.19772771 0.69470312 1.0000\n O O7 1.0 0.05832064000000006 0.25302432 0.805297 1.0000\n O O8 1.0 0.53474537 0.74006147 0.7946842 1.0000\n Ne Ne1 1.0 0.8363943640300001 0.6334029422399999 0.20299095894000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4a35fd0-5a39-4c38-9bd8-3b9324df1b0d", "mp_id": "mp-567505", "action_prompt": "Insert a Ds atom in the line between atoms at indices 11 and 9, and the inserted atom must be 4.35 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si8C8\n_chemical_formula_sum \"Si8 C8\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si8C8Ds\n_chemical_formula_sum \"Si8 C8 Ds1\"\n_cell_length_a 3.07718443\n_cell_length_b 3.0771829699999995\n_cell_length_c 20.12563135\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.333333 0.666667 0.8751989200000001 1.0000\n Si Si2 1.0 0.333333 0.666667 0.62498767 1.0000\n Si Si3 1.0 0.0 0.0 8.758e-05 1.0000\n Si Si4 1.0 0.666667 0.333333 0.75010472 1.0000\n Si Si5 1.0 0.666667 0.333333 0.37519892 1.0000\n Si Si6 1.0 0.333333 0.666667 0.25010472 1.0000\n Si Si7 1.0 0.0 0.0 0.50008658 1.0000\n Si Si8 1.0 0.666667 0.333333 0.12498767 1.0000\n C C1 1.0 0.333333 0.666667 0.34413164 1.0000\n C C2 1.0 0.666667 0.333333 0.21871684 1.0000\n C C3 1.0 0.666667 0.333333 0.84413164 1.0000\n C C4 1.0 0.0 0.0 0.59384846 1.0000\n C C5 1.0 0.333333 0.666667 0.96892618 1.0000\n C C6 1.0 0.0 0.0 0.09384846 1.0000\n C C7 1.0 0.333333 0.666667 0.71871684 1.0000\n C C8 1.0 0.666667 0.333333 0.46892618 1.0000\n Ds Ds1 1.0 0.37400018700000004 0.18699981300000001 0.38339962118000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f0dc192c-7d2a-45f3-b0ad-52bf9af80212", "mp_id": "mp-755181", "action_prompt": "Insert a Ir atom in the line between atoms at indices 9 and 5, and the inserted atom must be 1.14 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4O5F7\n_chemical_formula_sum \"V4 O5 F7\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4O5F7Ir\n_chemical_formula_sum \"V4 O5 F7 Ir1\"\n_cell_length_a 5.12574628\n_cell_length_b 5.22331207\n_cell_length_c 8.79028543\n_cell_angle_alpha 74.68223174\n_cell_angle_beta 90.24159362\n_cell_angle_gamma 60.52764890000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7927603599999999 0.4634619300000001 0.25687957 1.0000\n V V2 1.0 0.4859534000000001 0.01366189999999998 0.51205381 1.0000\n V V3 1.0 0.2752883100000001 0.5107954 0.74275758 1.0000\n V V4 1.0 0.04353657999999999 0.9927082500000001 0.01070249 1.0000\n O O1 1.0 0.94886564 0.25539234000000005 0.12472941 1.0000\n O O2 1.0 0.4030696999999999 0.75684546 0.08316897 1.0000\n O O3 1.0 0.40973292000000017 0.7424520599999997 0.6654592500000002 1.0000\n O O4 1.0 0.45842801 0.23479363000000006 0.6272531 1.0000\n O O5 1.0 0.08206927 0.25979289999999994 0.41053436000000004 1.0000\n F F1 1.0 0.92205308 0.7356378599999999 0.57417302 1.0000\n F F2 1.0 0.90191887 0.76740986 0.16744451 1.0000\n F F3 1.0 0.5332477300000003 0.75247503 0.37231292 1.0000\n F F4 1.0 0.58050333 0.24846491999999998 0.32958492 1.0000\n F F5 1.0 0.5732993 0.24670028999999996 0.92388412 1.0000\n F F6 1.0 0.020494869999999905 0.7589629300000001 0.87243876 1.0000\n F F7 1.0 0.06878164000000002 0.26044724 0.8266242 1.0000\n Ir Ir1 1.0 0.80424385274 0.7404519852 0.46271510065 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3a902d7-a67d-48b6-9364-16e43d826dc4", "mp_id": "mp-559052", "action_prompt": "Insert a Mo atom in the line between atoms at indices 1 and 29, and the inserted atom must be 1.43 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28Mo\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28 Mo1\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n Mo Mo1 1.0 0.32321883000000007 0.5300199200000002 0.27147475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a640d572-60d0-42c0-a7e7-8d792c4f435d", "mp_id": "mp-1095574", "action_prompt": "Insert a Es atom in the line between atoms at indices 3 and 6, and the inserted atom must be 2.75 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4\n_chemical_formula_sum \"Ce4 Ga4 Ag4\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4Ga4Ag4Es\n_chemical_formula_sum \"Ce4 Ga4 Ag4 Es1\"\n_cell_length_a 4.682808\n_cell_length_b 7.476301\n_cell_length_c 7.790775\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.75 0.0034039999999999986 0.296472 1.0000\n Ce Ce2 1.0 0.25 0.0034039999999999986 0.703528 1.0000\n Ce Ce3 1.0 0.75 0.496362 0.2029 1.0000\n Ce Ce4 1.0 0.25 0.496362 0.7971 1.0000\n Ga Ga1 1.0 0.75 0.709219 0.584165 1.0000\n Ga Ga2 1.0 0.25 0.709219 0.415835 1.0000\n Ga Ga3 1.0 0.75 0.791655 0.916116 1.0000\n Ga Ga4 1.0 0.25 0.791655 0.083884 1.0000\n Ag Ag1 1.0 0.75 0.326023 0.589527 1.0000\n Ag Ag2 1.0 0.25 0.326023 0.410473 1.0000\n Ag Ag3 1.0 0.75 0.173237 0.9104080000000003 1.0000\n Ag Ag4 1.0 0.25 0.173237 0.089592 1.0000\n Es Es1 1.0 0.661 0.739092846 0.8949311520000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ae1e85f6-3de9-4cd8-b90f-29a7dcf2aae4", "mp_id": "mp-1228452", "action_prompt": "Insert a Mo atom in the line between atoms at indices 4 and 27, and the inserted atom must be 2.44 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3Ti3Fe3Bi2O18Mo\n_chemical_formula_sum \"Ba3 Ti3 Fe3 Bi2 O18 Mo1\"\n_cell_length_a 5.63716603\n_cell_length_b 5.63716603\n_cell_length_c 13.886766\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000038999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.988562 1.0000\n Ba Ba2 1.0 0.666667 0.333333 0.169016 1.0000\n Ba Ba3 1.0 0.0 0.0 0.497529 1.0000\n Ti Ti1 1.0 0.666667 0.333333 0.91053 1.0000\n Ti Ti2 1.0 0.33333300000000005 0.666667 0.064738 1.0000\n Ti Ti3 1.0 0.0 0.0 0.73975 1.0000\n Fe Fe1 1.0 0.0 0.0 0.255506 1.0000\n Fe Fe2 1.0 0.666667 0.333333 0.4218 1.0000\n Fe Fe3 1.0 0.33333300000000005 0.666667 0.5858610000000001 1.0000\n Bi Bi1 1.0 0.33333300000000005 0.666667 0.29681499999999994 1.0000\n Bi Bi2 1.0 0.666667 0.333333 0.700022 1.0000\n O O1 1.0 0.8254270000000001 0.17457299999999998 0.8273640000000001 1.0000\n O O2 1.0 0.503365 0.496635 0.503335 1.0000\n O O3 1.0 0.16351199999999996 0.836488 0.666531 1.0000\n O O4 1.0 0.8302980000000002 0.169702 0.336948 1.0000\n O O5 1.0 0.501928 0.498072 0.0022590000000000006 1.0000\n O O6 1.0 0.17354699999999995 0.8264529999999999 0.175743 1.0000\n O O7 1.0 0.6729749999999999 0.836488 0.666531 1.0000\n O O8 1.0 0.339403 0.169702 0.336948 1.0000\n O O9 1.0 0.9932690000000002 0.496635 0.503335 1.0000\n O O10 1.0 0.6529059999999999 0.8264529999999999 0.175743 1.0000\n O O11 1.0 0.3491449999999999 0.17457299999999998 0.8273640000000001 1.0000\n O O12 1.0 0.9961450000000001 0.498072 0.0022590000000000006 1.0000\n O O13 1.0 0.8254270000000001 0.6508549999999997 0.8273640000000001 1.0000\n O O14 1.0 0.503365 0.006731 0.503335 1.0000\n O O15 1.0 0.16351199999999996 0.32702499999999995 0.666531 1.0000\n O O16 1.0 0.8302980000000002 0.660597 0.336948 1.0000\n O O17 1.0 0.501928 0.003855 0.0022590000000000006 1.0000\n O O18 1.0 0.173547 0.3470939999999999 0.175743 1.0000\n Mo Mo1 1.0 0.42724041500000004 0.2974807159999999 0.029937197 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35717a03-1706-470b-9455-ded5ec2c27af", "mp_id": "mp-1203334", "action_prompt": "Insert a Nd atom in the line between atoms at indices 36 and 21, and the inserted atom must be 3.50 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural B4P4H36N12\n_chemical_formula_sum \"B4 P4 H36 N12\"\n_cell_length_a 9.675927\n_cell_length_b 6.254514\n_cell_length_c 9.71787723\n_cell_angle_alpha 78.65079318\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9576409999999999 0.5569810000000001 0.260638 1.0000\n B B2 1.0 0.457641 0.9430190000000007 0.739362 1.0000\n B B3 1.0 0.042359 0.44301900000000005 0.739362 1.0000\n B B4 1.0 0.542359 0.05698099999999999 0.260638 1.0000\n P P1 1.0 0.048808 0.8295920000000003 0.24557299999999999 1.0000\n P P2 1.0 0.548808 0.6704080000000002 0.754427 1.0000\n P P3 1.0 0.9511919999999999 0.170408 0.754427 1.0000\n P P4 1.0 0.4511919999999999 0.329592 0.24557299999999999 1.0000\n H H1 1.0 0.256786 0.814562 0.139704 1.0000\n H H2 1.0 0.756786 0.6854380000000001 0.860296 1.0000\n H H3 1.0 0.743214 0.1854380000000001 0.860296 1.0000\n H H4 1.0 0.243214 0.31456200000000006 0.139704 1.0000\n H H5 1.0 0.13557 0.9240520000000001 0.024018 1.0000\n H H6 1.0 0.63557 0.5759480000000001 0.9759819999999999 1.0000\n H H7 1.0 0.86443 0.07594800000000003 0.9759819999999999 1.0000\n H H8 1.0 0.36443 0.424052 0.024018 1.0000\n H H9 1.0 0.9646420000000001 0.18618100000000004 0.199334 1.0000\n H H10 1.0 0.464642 0.313819 0.800666 1.0000\n H H11 1.0 0.035358 0.813819 0.800666 1.0000\n H H12 1.0 0.535358 0.6861810000000002 0.199334 1.0000\n H H13 1.0 0.8368899999999999 0.9999020000000003 0.238342 1.0000\n H H14 1.0 0.33689 0.500098 0.761658 1.0000\n H H15 1.0 0.16311 9.800000000000753e-05 0.761658 1.0000\n H H16 1.0 0.66311 0.4999020000000001 0.238342 1.0000\n H H17 1.0 0.19093499999999997 0.967063 0.403449 1.0000\n H H18 1.0 0.690935 0.532937 0.596551 1.0000\n H H19 1.0 0.809065 0.03293700000000001 0.596551 1.0000\n H H20 1.0 0.309065 0.46706300000000006 0.403449 1.0000\n H H21 1.0 0.098447 0.7449040000000002 0.482929 1.0000\n H H22 1.0 0.598447 0.755096 0.517071 1.0000\n H H23 1.0 0.9015530000000002 0.25509600000000004 0.517071 1.0000\n H H24 1.0 0.401553 0.24490399999999998 0.482929 1.0000\n H H25 1.0 0.8611790000000001 0.55512 0.342186 1.0000\n H H26 1.0 0.361179 0.9448800000000005 0.657814 1.0000\n H H27 1.0 0.138821 0.44488 0.657814 1.0000\n H H28 1.0 0.638821 0.05512000000000002 0.342186 1.0000\n H H29 1.0 0.044348 0.41914100000000004 0.304087 1.0000\n H H30 1.0 0.544348 0.080859 0.695913 1.0000\n H H31 1.0 0.955652 0.580859 0.695913 1.0000\n H H32 1.0 0.455652 0.919141 0.304087 1.0000\n H H33 1.0 0.919825 0.551983 0.141826 1.0000\n H H34 1.0 0.41982499999999995 0.9480170000000002 0.858174 1.0000\n H H35 1.0 0.080175 0.44801700000000017 0.858174 1.0000\n H H36 1.0 0.580175 0.05198300000000001 0.141826 1.0000\n N N1 1.0 0.171115 0.912254 0.124964 1.0000\n N N2 1.0 0.671115 0.5877460000000001 0.875036 1.0000\n N N3 1.0 0.828885 0.08774599999999999 0.875036 1.0000\n N N4 1.0 0.328885 0.412254 0.124964 1.0000\n N N5 1.0 0.933644 0.029971000000000008 0.197166 1.0000\n N N6 1.0 0.433644 0.4700289999999999 0.802834 1.0000\n N N7 1.0 0.066356 0.9700290000000004 0.802834 1.0000\n N N8 1.0 0.566356 0.529971 0.197166 1.0000\n N N9 1.0 0.139423 0.829905 0.391841 1.0000\n N N10 1.0 0.639423 0.6700950000000002 0.608159 1.0000\n N N11 1.0 0.860577 0.1700950000000001 0.608159 1.0000\n N N12 1.0 0.360577 0.329905 0.391841 1.0000\n", "output": "data_image0\n_chemical_formula_structural B4P4H36N12Nd\n_chemical_formula_sum \"B4 P4 H36 N12 Nd1\"\n_cell_length_a 9.675927\n_cell_length_b 6.254514\n_cell_length_c 9.71787723\n_cell_angle_alpha 78.65079318\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9576409999999999 0.5569810000000001 0.260638 1.0000\n B B2 1.0 0.457641 0.9430190000000007 0.739362 1.0000\n B B3 1.0 0.042359 0.44301900000000005 0.739362 1.0000\n B B4 1.0 0.542359 0.05698099999999999 0.260638 1.0000\n P P1 1.0 0.048808 0.8295920000000003 0.24557299999999999 1.0000\n P P2 1.0 0.548808 0.6704080000000002 0.754427 1.0000\n P P3 1.0 0.9511919999999999 0.170408 0.754427 1.0000\n P P4 1.0 0.4511919999999999 0.329592 0.24557299999999999 1.0000\n H H1 1.0 0.256786 0.814562 0.139704 1.0000\n H H2 1.0 0.756786 0.6854380000000001 0.860296 1.0000\n H H3 1.0 0.743214 0.1854380000000001 0.860296 1.0000\n H H4 1.0 0.243214 0.31456200000000006 0.139704 1.0000\n H H5 1.0 0.13557 0.9240520000000001 0.024018 1.0000\n H H6 1.0 0.63557 0.5759480000000001 0.9759819999999999 1.0000\n H H7 1.0 0.86443 0.07594800000000003 0.9759819999999999 1.0000\n H H8 1.0 0.36443 0.424052 0.024018 1.0000\n H H9 1.0 0.9646420000000001 0.18618100000000004 0.199334 1.0000\n H H10 1.0 0.464642 0.313819 0.800666 1.0000\n H H11 1.0 0.035358 0.813819 0.800666 1.0000\n H H12 1.0 0.535358 0.6861810000000002 0.199334 1.0000\n H H13 1.0 0.8368899999999999 0.9999020000000003 0.238342 1.0000\n H H14 1.0 0.33689 0.500098 0.761658 1.0000\n H H15 1.0 0.16311 9.800000000000753e-05 0.761658 1.0000\n H H16 1.0 0.66311 0.4999020000000001 0.238342 1.0000\n H H17 1.0 0.19093499999999997 0.967063 0.403449 1.0000\n H H18 1.0 0.690935 0.532937 0.596551 1.0000\n H H19 1.0 0.809065 0.03293700000000001 0.596551 1.0000\n H H20 1.0 0.309065 0.46706300000000006 0.403449 1.0000\n H H21 1.0 0.098447 0.7449040000000002 0.482929 1.0000\n H H22 1.0 0.598447 0.755096 0.517071 1.0000\n H H23 1.0 0.9015530000000002 0.25509600000000004 0.517071 1.0000\n H H24 1.0 0.401553 0.24490399999999998 0.482929 1.0000\n H H25 1.0 0.8611790000000001 0.55512 0.342186 1.0000\n H H26 1.0 0.361179 0.9448800000000005 0.657814 1.0000\n H H27 1.0 0.138821 0.44488 0.657814 1.0000\n H H28 1.0 0.638821 0.05512000000000002 0.342186 1.0000\n H H29 1.0 0.044348 0.41914100000000004 0.304087 1.0000\n H H30 1.0 0.544348 0.080859 0.695913 1.0000\n H H31 1.0 0.955652 0.580859 0.695913 1.0000\n H H32 1.0 0.455652 0.919141 0.304087 1.0000\n H H33 1.0 0.919825 0.551983 0.141826 1.0000\n H H34 1.0 0.41982499999999995 0.9480170000000002 0.858174 1.0000\n H H35 1.0 0.080175 0.44801700000000017 0.858174 1.0000\n H H36 1.0 0.580175 0.05198300000000001 0.141826 1.0000\n N N1 1.0 0.171115 0.912254 0.124964 1.0000\n N N2 1.0 0.671115 0.5877460000000001 0.875036 1.0000\n N N3 1.0 0.828885 0.08774599999999999 0.875036 1.0000\n N N4 1.0 0.328885 0.412254 0.124964 1.0000\n N N5 1.0 0.933644 0.029971000000000008 0.197166 1.0000\n N N6 1.0 0.433644 0.4700289999999999 0.802834 1.0000\n N N7 1.0 0.066356 0.9700290000000004 0.802834 1.0000\n N N8 1.0 0.566356 0.529971 0.197166 1.0000\n N N9 1.0 0.139423 0.829905 0.391841 1.0000\n N N10 1.0 0.639423 0.6700950000000002 0.608159 1.0000\n N N11 1.0 0.860577 0.1700950000000001 0.608159 1.0000\n N N12 1.0 0.360577 0.329905 0.391841 1.0000\n Nd Nd1 1.0 0.2345003 0.47176304999999996 0.60150815 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6420d83d-81e9-4253-949f-eea92aa9b143", "mp_id": "mp-753577", "action_prompt": "Insert a Ba atom in the line between atoms at indices 14 and 23, and the inserted atom must be 2.69 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Co4P4O16\n_chemical_formula_sum \"Li2 Co4 P4 O16\"\n_cell_length_a 5.48537801\n_cell_length_b 7.78633755\n_cell_length_c 8.53874691\n_cell_angle_alpha 103.7206634\n_cell_angle_beta 90.00693515\n_cell_angle_gamma 89.99930069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8383830000000001 0.37144099999999985 0.3989730000000001 1.0000\n Li Li2 1.0 0.16163200000000003 0.37140599999999985 0.89896 1.0000\n Co Co1 1.0 0.34433 0.49851899999999993 0.279031 1.0000\n Co Co2 1.0 0.655658 0.4984569999999998 0.779046 1.0000\n Co Co3 1.0 0.8485470000000002 0.965871 0.069174 1.0000\n Co Co4 1.0 0.15151 0.9658959999999998 0.569171 1.0000\n P P1 1.0 0.6597840000000001 0.25142899999999985 0.021248 1.0000\n P P2 1.0 0.340217 0.25144799999999984 0.521228 1.0000\n P P3 1.0 0.839545 0.7362549999999997 0.315979 1.0000\n P P4 1.0 0.16044300000000003 0.736203 0.815919 1.0000\n O O1 1.0 0.139665 0.891693 0.9719779999999999 1.0000\n O O2 1.0 0.860293 0.891684 0.472125 1.0000\n O O3 1.0 0.40267500000000006 0.3294099999999998 0.065566 1.0000\n O O4 1.0 0.5973350000000001 0.3294069999999999 0.5655560000000001 1.0000\n O O5 1.0 0.7190520000000001 0.8148479999999997 0.181794 1.0000\n O O6 1.0 0.280929 0.8146929999999997 0.68165 1.0000\n O O7 1.0 0.806515 0.22272899999999987 0.172727 1.0000\n O O8 1.0 0.19349 0.22274799999999997 0.672713 1.0000\n O O9 1.0 0.09377100000000001 0.6672809999999997 0.262736 1.0000\n O O10 1.0 0.9062170000000003 0.6671819999999997 0.762707 1.0000\n O O11 1.0 0.672498 0.591137 0.352108 1.0000\n O O12 1.0 0.327514 0.591124 0.852118 1.0000\n O O13 1.0 0.19577800000000004 0.3727309999999999 0.434698 1.0000\n O O14 1.0 0.804242 0.37269499999999983 0.934719 1.0000\n O O15 1.0 0.348799 0.05595000000000004 0.41892900000000016 1.0000\n O O16 1.0 0.651177 0.055954 0.918957 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Co4P4O16Ba\n_chemical_formula_sum \"Li2 Co4 P4 O16 Ba1\"\n_cell_length_a 5.48537801\n_cell_length_b 7.78633755\n_cell_length_c 8.53874691\n_cell_angle_alpha 103.7206634\n_cell_angle_beta 90.00693515\n_cell_angle_gamma 89.99930069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8383830000000001 0.37144099999999985 0.3989730000000001 1.0000\n Li Li2 1.0 0.16163200000000003 0.37140599999999985 0.89896 1.0000\n Co Co1 1.0 0.34433 0.49851899999999993 0.279031 1.0000\n Co Co2 1.0 0.655658 0.4984569999999998 0.779046 1.0000\n Co Co3 1.0 0.8485470000000002 0.965871 0.069174 1.0000\n Co Co4 1.0 0.15151 0.9658959999999998 0.569171 1.0000\n P P1 1.0 0.6597840000000001 0.25142899999999985 0.021248 1.0000\n P P2 1.0 0.340217 0.25144799999999984 0.521228 1.0000\n P P3 1.0 0.839545 0.7362549999999997 0.315979 1.0000\n P P4 1.0 0.16044300000000003 0.736203 0.815919 1.0000\n O O1 1.0 0.139665 0.891693 0.9719779999999999 1.0000\n O O2 1.0 0.860293 0.891684 0.472125 1.0000\n O O3 1.0 0.40267500000000006 0.3294099999999998 0.065566 1.0000\n O O4 1.0 0.5973350000000001 0.3294069999999999 0.5655560000000001 1.0000\n O O5 1.0 0.7190520000000001 0.8148479999999997 0.181794 1.0000\n O O6 1.0 0.280929 0.8146929999999997 0.68165 1.0000\n O O7 1.0 0.806515 0.22272899999999987 0.172727 1.0000\n O O8 1.0 0.19349 0.22274799999999997 0.672713 1.0000\n O O9 1.0 0.09377100000000001 0.6672809999999997 0.262736 1.0000\n O O10 1.0 0.9062170000000003 0.6671819999999997 0.762707 1.0000\n O O11 1.0 0.672498 0.591137 0.352108 1.0000\n O O12 1.0 0.327514 0.591124 0.852118 1.0000\n O O13 1.0 0.19577800000000004 0.3727309999999999 0.434698 1.0000\n O O14 1.0 0.804242 0.37269499999999983 0.934719 1.0000\n O O15 1.0 0.348799 0.05595000000000004 0.41892900000000016 1.0000\n O O16 1.0 0.651177 0.055954 0.918957 1.0000\n Ba Ba1 1.0 0.74776103 0.6658424389999996 0.43552972500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e4c13ca-0eb3-4c90-90d8-01154343c45e", "mp_id": "mp-758186", "action_prompt": "Insert a Sg atom in the line between atoms at indices 49 and 38, and the inserted atom must be 0.72 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Fe4P8O32\n_chemical_formula_sum \"Li12 Fe4 P8 O32\"\n_cell_length_a 10.367151\n_cell_length_b 8.217866\n_cell_length_c 8.31371751\n_cell_angle_alpha 74.95900952\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913282 0.3905290000000002 0.10221799999999996 1.0000\n Li Li2 1.0 0.408379 0.355994 0.15581899999999993 1.0000\n Li Li3 1.0 0.602976 0.8298230000000003 0.158122 1.0000\n Li Li4 1.0 0.16906 0.45624500000000007 0.282421 1.0000\n Li Li5 1.0 0.905262 0.641618 0.342283 1.0000\n Li Li6 1.0 0.414061 0.596259 0.414314 1.0000\n Li Li7 1.0 0.086718 0.39052900000000035 0.602218 1.0000\n Li Li8 1.0 0.591621 0.3559939999999999 0.655819 1.0000\n Li Li9 1.0 0.397024 0.8298230000000004 0.658122 1.0000\n Li Li10 1.0 0.8309400000000001 0.45624500000000034 0.782421 1.0000\n Li Li11 1.0 0.094738 0.641618 0.842283 1.0000\n Li Li12 1.0 0.585939 0.596259 0.914314 1.0000\n Fe Fe1 1.0 0.08530900000000001 0.9111850000000004 0.091116 1.0000\n Fe Fe2 1.0 0.5944960000000001 0.100761 0.405309 1.0000\n Fe Fe3 1.0 0.914691 0.9111850000000006 0.591116 1.0000\n Fe Fe4 1.0 0.405504 0.10076100000000009 0.9053089999999997 1.0000\n P P1 1.0 0.654697 0.232467 0.036745 1.0000\n P P2 1.0 0.340451 0.718212 0.02943899999999999 1.0000\n P P3 1.0 0.840887 0.293824 0.470268 1.0000\n P P4 1.0 0.345303 0.232467 0.536745 1.0000\n P P5 1.0 0.158602 0.76612 0.456945 1.0000\n P P6 1.0 0.6595490000000002 0.7182120000000001 0.529439 1.0000\n P P7 1.0 0.15911300000000003 0.2938240000000001 0.9702679999999997 1.0000\n P P8 1.0 0.8413980000000002 0.7661200000000001 0.956945 1.0000\n O O1 1.0 0.308048 0.24514400000000003 0.005734 1.0000\n O O2 1.0 0.580903 0.375265 0.08191 1.0000\n O O3 1.0 0.644841 0.07026699999999998 0.192661 1.0000\n O O4 1.0 0.7003710000000001 0.742348 0.004316 1.0000\n O O5 1.0 0.10426500000000001 0.35123 0.116406 1.0000\n O O6 1.0 0.41151000000000004 0.879764 0.059665 1.0000\n O O7 1.0 0.919563 0.806712 0.10665599999999996 1.0000\n O O8 1.0 0.3474880000000001 0.5733330000000003 0.189789 1.0000\n O O9 1.0 0.856228 0.428204 0.30659 1.0000\n O O10 1.0 0.4210920000000001 0.18058899999999997 0.390273 1.0000\n O O11 1.0 0.904966 0.127112 0.449441 1.0000\n O O12 1.0 0.598051 0.675788 0.379328 1.0000\n O O13 1.0 0.207274 0.274709 0.483526 1.0000\n O O14 1.0 0.140296 0.922382 0.302604 1.0000\n O O15 1.0 0.093534 0.6130740000000003 0.41363999999999984 1.0000\n O O16 1.0 0.691952 0.24514400000000003 0.505734 1.0000\n O O17 1.0 0.806579 0.767953 0.492725 1.0000\n O O18 1.0 0.419097 0.37526499999999996 0.58191 1.0000\n O O19 1.0 0.35515900000000006 0.07026700000000001 0.692661 1.0000\n O O20 1.0 0.29962900000000003 0.7423479999999999 0.504316 1.0000\n O O21 1.0 0.895735 0.35123 0.616406 1.0000\n O O22 1.0 0.5884900000000001 0.879764 0.559665 1.0000\n O O23 1.0 0.080437 0.806712 0.606656 1.0000\n O O24 1.0 0.652512 0.5733330000000003 0.689789 1.0000\n O O25 1.0 0.14377200000000004 0.428204 0.80659 1.0000\n O O26 1.0 0.578908 0.180589 0.890273 1.0000\n O O27 1.0 0.095034 0.127112 0.949441 1.0000\n O O28 1.0 0.401949 0.6757880000000002 0.879328 1.0000\n O O29 1.0 0.7927260000000002 0.2747089999999999 0.983526 1.0000\n O O30 1.0 0.8597040000000001 0.9223820000000001 0.802604 1.0000\n O O31 1.0 0.906466 0.6130740000000003 0.91364 1.0000\n O O32 1.0 0.19342100000000004 0.767953 0.992725 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Fe4P8O32Sg\n_chemical_formula_sum \"Li12 Fe4 P8 O32 Sg1\"\n_cell_length_a 10.367151\n_cell_length_b 8.217866\n_cell_length_c 8.31371751\n_cell_angle_alpha 74.95900952\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.913282 0.3905290000000002 0.10221799999999996 1.0000\n Li Li2 1.0 0.408379 0.355994 0.15581899999999993 1.0000\n Li Li3 1.0 0.602976 0.8298230000000003 0.158122 1.0000\n Li Li4 1.0 0.16906 0.45624500000000007 0.282421 1.0000\n Li Li5 1.0 0.905262 0.641618 0.342283 1.0000\n Li Li6 1.0 0.414061 0.596259 0.414314 1.0000\n Li Li7 1.0 0.086718 0.39052900000000035 0.602218 1.0000\n Li Li8 1.0 0.591621 0.3559939999999999 0.655819 1.0000\n Li Li9 1.0 0.397024 0.8298230000000004 0.658122 1.0000\n Li Li10 1.0 0.8309400000000001 0.45624500000000034 0.782421 1.0000\n Li Li11 1.0 0.094738 0.641618 0.842283 1.0000\n Li Li12 1.0 0.585939 0.596259 0.914314 1.0000\n Fe Fe1 1.0 0.08530900000000001 0.9111850000000004 0.091116 1.0000\n Fe Fe2 1.0 0.5944960000000001 0.100761 0.405309 1.0000\n Fe Fe3 1.0 0.914691 0.9111850000000006 0.591116 1.0000\n Fe Fe4 1.0 0.405504 0.10076100000000009 0.9053089999999997 1.0000\n P P1 1.0 0.654697 0.232467 0.036745 1.0000\n P P2 1.0 0.340451 0.718212 0.02943899999999999 1.0000\n P P3 1.0 0.840887 0.293824 0.470268 1.0000\n P P4 1.0 0.345303 0.232467 0.536745 1.0000\n P P5 1.0 0.158602 0.76612 0.456945 1.0000\n P P6 1.0 0.6595490000000002 0.7182120000000001 0.529439 1.0000\n P P7 1.0 0.15911300000000003 0.2938240000000001 0.9702679999999997 1.0000\n P P8 1.0 0.8413980000000002 0.7661200000000001 0.956945 1.0000\n O O1 1.0 0.308048 0.24514400000000003 0.005734 1.0000\n O O2 1.0 0.580903 0.375265 0.08191 1.0000\n O O3 1.0 0.644841 0.07026699999999998 0.192661 1.0000\n O O4 1.0 0.7003710000000001 0.742348 0.004316 1.0000\n O O5 1.0 0.10426500000000001 0.35123 0.116406 1.0000\n O O6 1.0 0.41151000000000004 0.879764 0.059665 1.0000\n O O7 1.0 0.919563 0.806712 0.10665599999999996 1.0000\n O O8 1.0 0.3474880000000001 0.5733330000000003 0.189789 1.0000\n O O9 1.0 0.856228 0.428204 0.30659 1.0000\n O O10 1.0 0.4210920000000001 0.18058899999999997 0.390273 1.0000\n O O11 1.0 0.904966 0.127112 0.449441 1.0000\n O O12 1.0 0.598051 0.675788 0.379328 1.0000\n O O13 1.0 0.207274 0.274709 0.483526 1.0000\n O O14 1.0 0.140296 0.922382 0.302604 1.0000\n O O15 1.0 0.093534 0.6130740000000003 0.41363999999999984 1.0000\n O O16 1.0 0.691952 0.24514400000000003 0.505734 1.0000\n O O17 1.0 0.806579 0.767953 0.492725 1.0000\n O O18 1.0 0.419097 0.37526499999999996 0.58191 1.0000\n O O19 1.0 0.35515900000000006 0.07026700000000001 0.692661 1.0000\n O O20 1.0 0.29962900000000003 0.7423479999999999 0.504316 1.0000\n O O21 1.0 0.895735 0.35123 0.616406 1.0000\n O O22 1.0 0.5884900000000001 0.879764 0.559665 1.0000\n O O23 1.0 0.080437 0.806712 0.606656 1.0000\n O O24 1.0 0.652512 0.5733330000000003 0.689789 1.0000\n O O25 1.0 0.14377200000000004 0.428204 0.80659 1.0000\n O O26 1.0 0.578908 0.180589 0.890273 1.0000\n O O27 1.0 0.095034 0.127112 0.949441 1.0000\n O O28 1.0 0.401949 0.6757880000000002 0.879328 1.0000\n O O29 1.0 0.7927260000000002 0.2747089999999999 0.983526 1.0000\n O O30 1.0 0.8597040000000001 0.9223820000000001 0.802604 1.0000\n O O31 1.0 0.906466 0.6130740000000003 0.91364 1.0000\n O O32 1.0 0.19342100000000004 0.767953 0.992725 1.0000\n Sg Sg1 1.0 0.527458356 0.22643241000000003 0.839749902 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ae7fbc9-744c-45aa-90f8-6fc6642c95ff", "mp_id": "mp-1196543", "action_prompt": "Insert a Sg atom in the line between atoms at indices 13 and 19, and the inserted atom must be 0.76 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga40Mo8C\n_chemical_formula_sum \"Ga40 Mo8 C1\"\n_cell_length_a 9.5569173\n_cell_length_b 9.5569173\n_cell_length_c 9.55691725\n_cell_angle_alpha 94.10402885\n_cell_angle_beta 94.10402885\n_cell_angle_gamma 94.10402928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga2 1.0 5.808478768698545e-18 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga5 1.0 0.263979 0.633926 0.610072 1.0000\n Ga Ga6 1.0 0.610072 0.26397899999999996 0.633926 1.0000\n Ga Ga7 1.0 0.633926 0.610072 0.263979 1.0000\n Ga Ga8 1.0 0.736021 0.366074 0.389928 1.0000\n Ga Ga9 1.0 0.38992799999999994 0.736021 0.36607399999999995 1.0000\n Ga Ga10 1.0 0.36607400000000007 0.3899279999999999 0.736021 1.0000\n Ga Ga11 1.0 0.673248 0.779395 0.531332 1.0000\n Ga Ga12 1.0 0.531332 0.673248 0.779395 1.0000\n Ga Ga13 1.0 0.779395 0.531332 0.673248 1.0000\n Ga Ga14 1.0 0.326752 0.220605 0.4686679999999999 1.0000\n Ga Ga15 1.0 0.46866800000000003 0.32675199999999993 0.22060500000000002 1.0000\n Ga Ga16 1.0 0.220605 0.4686679999999999 0.326752 1.0000\n Ga Ga17 1.0 0.776986 0.074963 0.450889 1.0000\n Ga Ga18 1.0 0.45088900000000004 0.776986 0.074963 1.0000\n Ga Ga19 1.0 0.074963 0.450889 0.776986 1.0000\n Ga Ga20 1.0 0.22301399999999996 0.9250369999999999 0.549111 1.0000\n Ga Ga21 1.0 0.549111 0.223014 0.9250370000000001 1.0000\n Ga Ga22 1.0 0.925037 0.549111 0.223014 1.0000\n Ga Ga23 1.0 0.9677060000000001 0.7850019999999999 0.600067 1.0000\n Ga Ga24 1.0 0.600067 0.9677059999999998 0.785002 1.0000\n Ga Ga25 1.0 0.785002 0.600067 0.967706 1.0000\n Ga Ga26 1.0 0.032294 0.214998 0.399933 1.0000\n Ga Ga27 1.0 0.399933 0.032293999999999996 0.214998 1.0000\n Ga Ga28 1.0 0.21499799999999997 0.399933 0.032294 1.0000\n Ga Ga29 1.0 0.04967699999999997 0.7740679999999998 0.890113 1.0000\n Ga Ga30 1.0 0.890113 0.049676999999999985 0.774068 1.0000\n Ga Ga31 1.0 0.774068 0.8901129999999999 0.049677 1.0000\n Ga Ga32 1.0 0.950323 0.225932 0.10988699999999998 1.0000\n Ga Ga33 1.0 0.109887 0.9503229999999999 0.225932 1.0000\n Ga Ga34 1.0 0.225932 0.10988699999999998 0.950323 1.0000\n Ga Ga35 1.0 0.126211 0.17695699999999995 0.681282 1.0000\n Ga Ga36 1.0 0.681282 0.126211 0.176957 1.0000\n Ga Ga37 1.0 0.176957 0.6812819999999999 0.126211 1.0000\n Ga Ga38 1.0 0.8737889999999999 0.823043 0.318718 1.0000\n Ga Ga39 1.0 0.31871800000000006 0.873789 0.823043 1.0000\n Ga Ga40 1.0 0.823043 0.31871799999999995 0.8737890000000001 1.0000\n Mo Mo1 1.0 0.789338 0.789338 0.789338 1.0000\n Mo Mo2 1.0 0.210662 0.210662 0.210662 1.0000\n Mo Mo3 1.0 0.284357 0.615094 0.891562 1.0000\n Mo Mo4 1.0 0.891562 0.284357 0.615094 1.0000\n Mo Mo5 1.0 0.615094 0.8915619999999999 0.284357 1.0000\n Mo Mo6 1.0 0.715643 0.384906 0.10843799999999999 1.0000\n Mo Mo7 1.0 0.108438 0.715643 0.384906 1.0000\n Mo Mo8 1.0 0.384906 0.108438 0.715643 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga40Mo8CSg\n_chemical_formula_sum \"Ga40 Mo8 C1 Sg1\"\n_cell_length_a 9.5569173\n_cell_length_b 9.5569173\n_cell_length_c 9.55691725\n_cell_angle_alpha 94.10402885\n_cell_angle_beta 94.10402885\n_cell_angle_gamma 94.10402928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga2 1.0 5.808478768698545e-18 0.4999999999999999 0.4999999999999999 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ga Ga4 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga5 1.0 0.263979 0.633926 0.610072 1.0000\n Ga Ga6 1.0 0.610072 0.26397899999999996 0.633926 1.0000\n Ga Ga7 1.0 0.633926 0.610072 0.263979 1.0000\n Ga Ga8 1.0 0.736021 0.366074 0.389928 1.0000\n Ga Ga9 1.0 0.38992799999999994 0.736021 0.36607399999999995 1.0000\n Ga Ga10 1.0 0.36607400000000007 0.3899279999999999 0.736021 1.0000\n Ga Ga11 1.0 0.673248 0.779395 0.531332 1.0000\n Ga Ga12 1.0 0.531332 0.673248 0.779395 1.0000\n Ga Ga13 1.0 0.779395 0.531332 0.673248 1.0000\n Ga Ga14 1.0 0.326752 0.220605 0.4686679999999999 1.0000\n Ga Ga15 1.0 0.46866800000000003 0.32675199999999993 0.22060500000000002 1.0000\n Ga Ga16 1.0 0.220605 0.4686679999999999 0.326752 1.0000\n Ga Ga17 1.0 0.776986 0.074963 0.450889 1.0000\n Ga Ga18 1.0 0.45088900000000004 0.776986 0.074963 1.0000\n Ga Ga19 1.0 0.074963 0.450889 0.776986 1.0000\n Ga Ga20 1.0 0.22301399999999996 0.9250369999999999 0.549111 1.0000\n Ga Ga21 1.0 0.549111 0.223014 0.9250370000000001 1.0000\n Ga Ga22 1.0 0.925037 0.549111 0.223014 1.0000\n Ga Ga23 1.0 0.9677060000000001 0.7850019999999999 0.600067 1.0000\n Ga Ga24 1.0 0.600067 0.9677059999999998 0.785002 1.0000\n Ga Ga25 1.0 0.785002 0.600067 0.967706 1.0000\n Ga Ga26 1.0 0.032294 0.214998 0.399933 1.0000\n Ga Ga27 1.0 0.399933 0.032293999999999996 0.214998 1.0000\n Ga Ga28 1.0 0.21499799999999997 0.399933 0.032294 1.0000\n Ga Ga29 1.0 0.04967699999999997 0.7740679999999998 0.890113 1.0000\n Ga Ga30 1.0 0.890113 0.049676999999999985 0.774068 1.0000\n Ga Ga31 1.0 0.774068 0.8901129999999999 0.049677 1.0000\n Ga Ga32 1.0 0.950323 0.225932 0.10988699999999998 1.0000\n Ga Ga33 1.0 0.109887 0.9503229999999999 0.225932 1.0000\n Ga Ga34 1.0 0.225932 0.10988699999999998 0.950323 1.0000\n Ga Ga35 1.0 0.126211 0.17695699999999995 0.681282 1.0000\n Ga Ga36 1.0 0.681282 0.126211 0.176957 1.0000\n Ga Ga37 1.0 0.176957 0.6812819999999999 0.126211 1.0000\n Ga Ga38 1.0 0.8737889999999999 0.823043 0.318718 1.0000\n Ga Ga39 1.0 0.31871800000000006 0.873789 0.823043 1.0000\n Ga Ga40 1.0 0.823043 0.31871799999999995 0.8737890000000001 1.0000\n Mo Mo1 1.0 0.789338 0.789338 0.789338 1.0000\n Mo Mo2 1.0 0.210662 0.210662 0.210662 1.0000\n Mo Mo3 1.0 0.284357 0.615094 0.891562 1.0000\n Mo Mo4 1.0 0.891562 0.284357 0.615094 1.0000\n Mo Mo5 1.0 0.615094 0.8915619999999999 0.284357 1.0000\n Mo Mo6 1.0 0.715643 0.384906 0.10843799999999999 1.0000\n Mo Mo7 1.0 0.108438 0.715643 0.384906 1.0000\n Mo Mo8 1.0 0.384906 0.108438 0.715643 1.0000\n C C1 1.0 0.0 0.0 0.0 1.0000\n Sg Sg1 1.0 0.31534081999999997 0.29809251999999997 0.47751672999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91a74593-b546-4c80-a621-2c941ec42423", "mp_id": "mp-625502", "action_prompt": "Insert a Nh atom in the line between atoms at indices 19 and 16, and the inserted atom must be 1.31 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural H4W4O14\n_chemical_formula_sum \"H4 W4 O14\"\n_cell_length_a 7.35320502\n_cell_length_b 7.35320502\n_cell_length_c 7.35320502\n_cell_angle_alpha 119.62842942999998\n_cell_angle_beta 119.62842942999998\n_cell_angle_gamma 90.64479304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.3417899999999999 0.8417900000000003 0.4999999999999998 1.0000\n H H2 1.0 0.1582099999999999 0.6582100000000002 0.4999999999999998 1.0000\n H H3 1.0 0.40821 0.40821000000000013 0.0 1.0000\n H H4 1.0 0.59179 0.5917900000000003 0.0 1.0000\n W W1 1.0 0.8750000000000002 0.12499999999999997 0.24999999999999994 1.0000\n W W2 1.0 0.8750000000000002 0.6250000000000002 0.75 1.0000\n W W3 1.0 0.8750000000000002 0.12500000000000008 0.75 1.0000\n W W4 1.0 0.375 0.12499999999999997 0.24999999999999994 1.0000\n O O1 1.0 0.186209 0.1862090000000001 0.0 1.0000\n O O2 1.0 0.8137910000000004 0.8137910000000004 0.0 1.0000\n O O3 1.0 0.18108 0.8189200000000002 0.0 1.0000\n O O4 1.0 0.81892 0.18108000000000005 0.0 1.0000\n O O5 1.0 0.18108 0.18108000000000005 0.36216 1.0000\n O O6 1.0 0.81892 0.8189200000000002 0.63784 1.0000\n O O7 1.0 0.563791 0.06379099999999992 0.4999999999999998 1.0000\n O O8 1.0 0.936209 0.43620900000000007 0.4999999999999998 1.0000\n O O9 1.0 0.5689200000000003 0.43107999999999996 0.4999999999999998 1.0000\n O O10 1.0 0.9310800000000002 0.06891999999999991 0.4999999999999998 1.0000\n O O11 1.0 0.5689200000000003 0.06892000000000004 0.13784 1.0000\n O O12 1.0 0.9310800000000004 0.43108 0.86216 1.0000\n O O13 1.0 0.25 0.7500000000000003 0.4999999999999998 1.0000\n O O14 1.0 0.5 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural H4W4O14Nh\n_chemical_formula_sum \"H4 W4 O14 Nh1\"\n_cell_length_a 7.35320502\n_cell_length_b 7.35320502\n_cell_length_c 7.35320502\n_cell_angle_alpha 119.62842942999998\n_cell_angle_beta 119.62842942999998\n_cell_angle_gamma 90.64479304999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.3417899999999999 0.8417900000000003 0.4999999999999998 1.0000\n H H2 1.0 0.1582099999999999 0.6582100000000002 0.4999999999999998 1.0000\n H H3 1.0 0.40821 0.40821000000000013 0.0 1.0000\n H H4 1.0 0.59179 0.5917900000000003 0.0 1.0000\n W W1 1.0 0.8750000000000002 0.12499999999999997 0.24999999999999994 1.0000\n W W2 1.0 0.8750000000000002 0.6250000000000002 0.75 1.0000\n W W3 1.0 0.8750000000000002 0.12500000000000008 0.75 1.0000\n W W4 1.0 0.375 0.12499999999999997 0.24999999999999994 1.0000\n O O1 1.0 0.186209 0.1862090000000001 0.0 1.0000\n O O2 1.0 0.8137910000000004 0.8137910000000004 0.0 1.0000\n O O3 1.0 0.18108 0.8189200000000002 0.0 1.0000\n O O4 1.0 0.81892 0.18108000000000005 0.0 1.0000\n O O5 1.0 0.18108 0.18108000000000005 0.36216 1.0000\n O O6 1.0 0.81892 0.8189200000000002 0.63784 1.0000\n O O7 1.0 0.563791 0.06379099999999992 0.4999999999999998 1.0000\n O O8 1.0 0.936209 0.43620900000000007 0.4999999999999998 1.0000\n O O9 1.0 0.5689200000000003 0.43107999999999996 0.4999999999999998 1.0000\n O O10 1.0 0.9310800000000002 0.06891999999999991 0.4999999999999998 1.0000\n O O11 1.0 0.5689200000000003 0.06892000000000004 0.13784 1.0000\n O O12 1.0 0.9310800000000004 0.43108 0.86216 1.0000\n O O13 1.0 0.25 0.7500000000000003 0.4999999999999998 1.0000\n O O14 1.0 0.5 0.49999999999999994 0.0 1.0000\n Nh Nh1 1.0 0.7539837600000003 0.43108 0.6850637599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b28bb8d-d15d-45e6-ab20-682ae60f5d76", "mp_id": "mp-780492", "action_prompt": "Insert a Be atom in the line between atoms at indices 18 and 34, and the inserted atom must be 1.78 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4VP6H8O22\n_chemical_formula_sum \"Li4 V1 P6 H8 O22\"\n_cell_length_a 7.001583\n_cell_length_b 7.55078302\n_cell_length_c 8.50755926\n_cell_angle_alpha 84.74528847\n_cell_angle_beta 76.60182785999999\n_cell_angle_gamma 85.81388336000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.929756 0.654832 0.414241 1.0000\n Li Li2 1.0 0.669934 0.564169 0.772108 1.0000\n Li Li3 1.0 0.330066 0.435831 0.2278920000000001 1.0000\n Li Li4 1.0 0.07024400000000001 0.345168 0.585759 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7791129999999999 0.981074 0.695775 1.0000\n P P2 1.0 0.559741 0.788669 0.16509500000000008 1.0000\n P P3 1.0 0.3410600000000001 0.707095 0.492343 1.0000\n P P4 1.0 0.6589400000000003 0.292905 0.507657 1.0000\n P P5 1.0 0.4402590000000001 0.21133099999999996 0.834905 1.0000\n P P6 1.0 0.22088700000000008 0.01892599999999999 0.304225 1.0000\n H H1 1.0 0.2595329999999999 0.7597749999999995 0.8101040000000004 1.0000\n H H2 1.0 0.2755440000000001 0.730002 0.991656 1.0000\n H H3 1.0 0.979682 0.606761 0.11201800000000005 1.0000\n H H4 1.0 0.034878000000000006 0.5885189999999998 0.812859 1.0000\n H H5 1.0 0.9651220000000004 0.4114809999999998 0.187141 1.0000\n H H6 1.0 0.02031799999999997 0.393239 0.887982 1.0000\n H H7 1.0 0.724456 0.26999799999999985 0.008344000000000006 1.0000\n H H8 1.0 0.740467 0.24022499999999988 0.1898960000000001 1.0000\n O O1 1.0 0.436747 0.9794529999999998 0.1852550000000001 1.0000\n O O2 1.0 0.24565000000000012 0.908274 0.4722800000000001 1.0000\n O O3 1.0 0.8010300000000001 0.78815 0.665645 1.0000\n O O4 1.0 0.067631 0.934101 0.241148 1.0000\n O O5 1.0 0.770137 0.822103 0.091884 1.0000\n O O6 1.0 0.17907700000000012 0.7680599999999996 0.923635 1.0000\n O O7 1.0 0.545606 0.7185909999999998 0.354474 1.0000\n O O8 1.0 0.39680500000000035 0.6816979999999999 0.652263 1.0000\n O O9 1.0 0.4600530000000002 0.6608949999999997 0.088724 1.0000\n O O10 1.0 0.9807480000000005 0.47517300000000007 0.803301 1.0000\n O O11 1.0 0.20890200000000003 0.5782989999999998 0.44950500000000004 1.0000\n O O12 1.0 0.7910980000000003 0.4217009999999998 0.550495 1.0000\n O O13 1.0 0.019252000000000005 0.524827 0.196699 1.0000\n O O14 1.0 0.5399470000000003 0.3391049999999999 0.911276 1.0000\n O O15 1.0 0.603195 0.318302 0.347737 1.0000\n O O16 1.0 0.454394 0.2814090000000001 0.645526 1.0000\n O O17 1.0 0.8209230000000003 0.23194 0.076365 1.0000\n O O18 1.0 0.229863 0.177897 0.908116 1.0000\n O O19 1.0 0.932369 0.065899 0.758852 1.0000\n O O20 1.0 0.19897000000000004 0.21185 0.334355 1.0000\n O O21 1.0 0.75435 0.091726 0.52772 1.0000\n O O22 1.0 0.5632530000000002 0.020546999999999968 0.8147450000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4VP6H8O22Be\n_chemical_formula_sum \"Li4 V1 P6 H8 O22 Be1\"\n_cell_length_a 7.001583\n_cell_length_b 7.55078302\n_cell_length_c 8.50755926\n_cell_angle_alpha 84.74528847\n_cell_angle_beta 76.60182785999999\n_cell_angle_gamma 85.81388336000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.929756 0.654832 0.414241 1.0000\n Li Li2 1.0 0.669934 0.564169 0.772108 1.0000\n Li Li3 1.0 0.330066 0.435831 0.2278920000000001 1.0000\n Li Li4 1.0 0.07024400000000001 0.345168 0.585759 1.0000\n V V1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7791129999999999 0.981074 0.695775 1.0000\n P P2 1.0 0.559741 0.788669 0.16509500000000008 1.0000\n P P3 1.0 0.3410600000000001 0.707095 0.492343 1.0000\n P P4 1.0 0.6589400000000003 0.292905 0.507657 1.0000\n P P5 1.0 0.4402590000000001 0.21133099999999996 0.834905 1.0000\n P P6 1.0 0.22088700000000008 0.01892599999999999 0.304225 1.0000\n H H1 1.0 0.2595329999999999 0.7597749999999995 0.8101040000000004 1.0000\n H H2 1.0 0.2755440000000001 0.730002 0.991656 1.0000\n H H3 1.0 0.979682 0.606761 0.11201800000000005 1.0000\n H H4 1.0 0.034878000000000006 0.5885189999999998 0.812859 1.0000\n H H5 1.0 0.9651220000000004 0.4114809999999998 0.187141 1.0000\n H H6 1.0 0.02031799999999997 0.393239 0.887982 1.0000\n H H7 1.0 0.724456 0.26999799999999985 0.008344000000000006 1.0000\n H H8 1.0 0.740467 0.24022499999999988 0.1898960000000001 1.0000\n O O1 1.0 0.436747 0.9794529999999998 0.1852550000000001 1.0000\n O O2 1.0 0.24565000000000012 0.908274 0.4722800000000001 1.0000\n O O3 1.0 0.8010300000000001 0.78815 0.665645 1.0000\n O O4 1.0 0.067631 0.934101 0.241148 1.0000\n O O5 1.0 0.770137 0.822103 0.091884 1.0000\n O O6 1.0 0.17907700000000012 0.7680599999999996 0.923635 1.0000\n O O7 1.0 0.545606 0.7185909999999998 0.354474 1.0000\n O O8 1.0 0.39680500000000035 0.6816979999999999 0.652263 1.0000\n O O9 1.0 0.4600530000000002 0.6608949999999997 0.088724 1.0000\n O O10 1.0 0.9807480000000005 0.47517300000000007 0.803301 1.0000\n O O11 1.0 0.20890200000000003 0.5782989999999998 0.44950500000000004 1.0000\n O O12 1.0 0.7910980000000003 0.4217009999999998 0.550495 1.0000\n O O13 1.0 0.019252000000000005 0.524827 0.196699 1.0000\n O O14 1.0 0.5399470000000003 0.3391049999999999 0.911276 1.0000\n O O15 1.0 0.603195 0.318302 0.347737 1.0000\n O O16 1.0 0.454394 0.2814090000000001 0.645526 1.0000\n O O17 1.0 0.8209230000000003 0.23194 0.076365 1.0000\n O O18 1.0 0.229863 0.177897 0.908116 1.0000\n O O19 1.0 0.932369 0.065899 0.758852 1.0000\n O O20 1.0 0.19897000000000004 0.21185 0.334355 1.0000\n O O21 1.0 0.75435 0.091726 0.52772 1.0000\n O O22 1.0 0.5632530000000002 0.020546999999999968 0.8147450000000004 1.0000\n Be Be1 1.0 0.6117341500000001 0.2587578 0.39492950000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b09fdc4a-cfba-43d9-b920-e50d70b63101", "mp_id": "mp-1204112", "action_prompt": "Insert a Bk atom in the line between atoms at indices 30 and 37, and the inserted atom must be 5.48 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn2H8S12N12Cl12Bk\n_chemical_formula_sum \"Sn2 H8 S12 N12 Cl12 Bk1\"\n_cell_length_a 13.290174\n_cell_length_b 7.36416\n_cell_length_c 11.930420559999998\n_cell_angle_alpha 57.87495880999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n Sn Sn2 1.0 0.0 0.4999999999999999 0.0 1.0000\n H H1 1.0 0.272697 0.555408 0.8378769999999999 1.0000\n H H2 1.0 0.22730299999999998 0.5554079999999999 0.337877 1.0000\n H H3 1.0 0.727303 0.44459199999999977 0.162123 1.0000\n H H4 1.0 0.772697 0.444592 0.662123 1.0000\n H H5 1.0 0.372688 0.6425850000000001 0.722853 1.0000\n H H6 1.0 0.127312 0.642585 0.222853 1.0000\n H H7 1.0 0.627312 0.357415 0.277147 1.0000\n H H8 1.0 0.872688 0.357415 0.777147 1.0000\n S S1 1.0 0.3430329999999999 0.045114999999999995 0.983049 1.0000\n S S2 1.0 0.156967 0.04511500000000005 0.48304899999999995 1.0000\n S S3 1.0 0.656967 0.954885 0.016951 1.0000\n S S4 1.0 0.843033 0.954885 0.5169509999999999 1.0000\n S S5 1.0 0.420208 0.3576069999999999 0.920059 1.0000\n S S6 1.0 0.079792 0.35760700000000006 0.420059 1.0000\n S S7 1.0 0.579792 0.642393 0.079941 1.0000\n S S8 1.0 0.920208 0.6423929999999999 0.579941 1.0000\n S S9 1.0 0.323998 0.16097799999999987 0.165994 1.0000\n S S10 1.0 0.176002 0.16097799999999984 0.665994 1.0000\n S S11 1.0 0.676002 0.8390220000000002 0.8340059999999999 1.0000\n S S12 1.0 0.823998 0.8390220000000002 0.334006 1.0000\n N N1 1.0 0.403059 0.331609 0.062835 1.0000\n N N2 1.0 0.096941 0.331609 0.562835 1.0000\n N N3 1.0 0.596941 0.6683909999999997 0.9371649999999999 1.0000\n N N4 1.0 0.903059 0.6683909999999998 0.437165 1.0000\n N N5 1.0 0.29218 0.011209999999999996 0.115758 1.0000\n N N6 1.0 0.20782 0.011209999999999996 0.615758 1.0000\n N N7 1.0 0.7078199999999999 0.9887899999999993 0.884242 1.0000\n N N8 1.0 0.7921800000000001 0.9887899999999993 0.384242 1.0000\n N N9 1.0 0.346871 0.547846 0.818117 1.0000\n N N10 1.0 0.153129 0.547846 0.318117 1.0000\n N N11 1.0 0.653129 0.452154 0.181883 1.0000\n N N12 1.0 0.8468709999999999 0.45215400000000006 0.681883 1.0000\n Cl Cl1 1.0 0.454198 0.16713199999999995 0.714298 1.0000\n Cl Cl2 1.0 0.045802 0.16713199999999992 0.214298 1.0000\n Cl Cl3 1.0 0.545802 0.832868 0.285702 1.0000\n Cl Cl4 1.0 0.954198 0.832868 0.785702 1.0000\n Cl Cl5 1.0 0.33457000000000003 0.6589309999999998 0.496821 1.0000\n Cl Cl6 1.0 0.16543 0.6589309999999999 0.9968209999999998 1.0000\n Cl Cl7 1.0 0.66543 0.341069 0.503179 1.0000\n Cl Cl8 1.0 0.83457 0.341069 0.003179 1.0000\n Cl Cl9 1.0 0.427184 0.350956 0.375539 1.0000\n Cl Cl10 1.0 0.072816 0.35095600000000005 0.875539 1.0000\n Cl Cl11 1.0 0.572816 0.6490440000000001 0.624461 1.0000\n Cl Cl12 1.0 0.9271839999999999 0.649044 0.12446099999999999 1.0000\n Bk Bk1 1.0 0.7483141470000001 0.736245542 0.7966906850000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a993e793-809b-48d0-9fa3-4cd29c1cd9aa", "mp_id": "mp-29452", "action_prompt": "Insert a Nb atom in the line between atoms at indices 18 and 1, and the inserted atom must be 5.25 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc8B2Cl12\n_chemical_formula_sum \"Sc8 B2 Cl12\"\n_cell_length_a 3.60292348\n_cell_length_b 11.85957314\n_cell_length_c 12.279586710000002\n_cell_angle_alpha 89.99905886\n_cell_angle_beta 90.00002933\n_cell_angle_gamma 89.99999559999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 1.2599999999999998e-06 0.10530127 0.08370761 1.0000\n Sc Sc2 1.0 4.75e-06 0.89470064 0.9162927 1.0000\n Sc Sc3 1.0 2.7999999999999986e-07 0.60526442 0.41632364 1.0000\n Sc Sc4 1.0 0.9999935099999998 0.3947365 0.58367551 1.0000\n Sc Sc5 1.0 0.49999892999999984 0.12493054999999999 0.8531582100000001 1.0000\n Sc Sc6 1.0 0.49999945999999995 0.8750697799999998 0.14684316 1.0000\n Sc Sc7 1.0 0.49999932999999985 0.6248956599999999 0.64679306 1.0000\n Sc Sc8 1.0 0.50000002 0.37510340999999997 0.35320531 1.0000\n B B1 1.0 0.49999999 0.99999891 2.1000000000000003e-07 1.0000\n B B2 1.0 0.50000022 0.50000097 0.50000003 1.0000\n Cl Cl1 1.0 0.5000004099999998 0.26811665 0.68239109 1.0000\n Cl Cl2 1.0 0.50000006 0.7318827899999999 0.3176089 1.0000\n Cl Cl3 1.0 0.5000001899999997 0.7680634299999999 0.81756227 1.0000\n Cl Cl4 1.0 0.50000031 0.23193697 0.18243769 1.0000\n Cl Cl5 1.0 0.9999999599999999 0.25759352 0.93080227 1.0000\n Cl Cl6 1.0 3.0000000000000004e-08 0.74240702 0.06919849 1.0000\n Cl Cl7 1.0 1.8999999999999993e-07 0.47963624999999993 0.24239002 1.0000\n Cl Cl8 1.0 2.7999999999999997e-07 0.52036341 0.75760924 1.0000\n Cl Cl9 1.0 4.099999999999998e-07 0.97962293 0.25766112 1.0000\n Cl Cl10 1.0 0.99999998 0.02037745 0.7423399300000001 1.0000\n Cl Cl11 1.0 2.4000000000000024e-07 0.24244788 0.4308343000000001 1.0000\n Cl Cl12 1.0 1.9000000000000006e-07 0.7575515999999998 0.56916522 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc8B2Cl12Nb\n_chemical_formula_sum \"Sc8 B2 Cl12 Nb1\"\n_cell_length_a 3.60292348\n_cell_length_b 11.85957314\n_cell_length_c 12.279586710000002\n_cell_angle_alpha 89.99905886\n_cell_angle_beta 90.00002933\n_cell_angle_gamma 89.99999559999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 1.2599999999999998e-06 0.10530127 0.08370761 1.0000\n Sc Sc2 1.0 4.75e-06 0.89470064 0.9162927 1.0000\n Sc Sc3 1.0 2.7999999999999986e-07 0.60526442 0.41632364 1.0000\n Sc Sc4 1.0 0.9999935099999998 0.3947365 0.58367551 1.0000\n Sc Sc5 1.0 0.49999892999999984 0.12493054999999999 0.8531582100000001 1.0000\n Sc Sc6 1.0 0.49999945999999995 0.8750697799999998 0.14684316 1.0000\n Sc Sc7 1.0 0.49999932999999985 0.6248956599999999 0.64679306 1.0000\n Sc Sc8 1.0 0.50000002 0.37510340999999997 0.35320531 1.0000\n B B1 1.0 0.49999999 0.99999891 2.1000000000000003e-07 1.0000\n B B2 1.0 0.50000022 0.50000097 0.50000003 1.0000\n Cl Cl1 1.0 0.5000004099999998 0.26811665 0.68239109 1.0000\n Cl Cl2 1.0 0.50000006 0.7318827899999999 0.3176089 1.0000\n Cl Cl3 1.0 0.5000001899999997 0.7680634299999999 0.81756227 1.0000\n Cl Cl4 1.0 0.50000031 0.23193697 0.18243769 1.0000\n Cl Cl5 1.0 0.9999999599999999 0.25759352 0.93080227 1.0000\n Cl Cl6 1.0 3.0000000000000004e-08 0.74240702 0.06919849 1.0000\n Cl Cl7 1.0 1.8999999999999993e-07 0.47963624999999993 0.24239002 1.0000\n Cl Cl8 1.0 2.7999999999999997e-07 0.52036341 0.75760924 1.0000\n Cl Cl9 1.0 4.099999999999998e-07 0.97962293 0.25766112 1.0000\n Cl Cl10 1.0 0.99999998 0.02037745 0.7423399300000001 1.0000\n Cl Cl11 1.0 2.4000000000000024e-07 0.24244788 0.4308343000000001 1.0000\n Cl Cl12 1.0 1.9000000000000006e-07 0.7575515999999998 0.56916522 1.0000\n Nb Nb1 1.0 3.20496e-06 0.92493297524 0.6818198575200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "535b9975-ce3e-4e6b-92a9-e36eb58c0c67", "mp_id": "mp-1209131", "action_prompt": "Insert a Na atom in the line between atoms at indices 48 and 35, and the inserted atom must be 1.27 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn27Pd39\n_chemical_formula_sum \"Sn27 Pd39\"\n_cell_length_a 8.98541109\n_cell_length_b 8.98541109\n_cell_length_c 17.134762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.19286899999999985 0.30690999999999985 0.581758 1.0000\n Sn Sn2 1.0 0.69309 0.8859589999999998 0.9150920000000001 1.0000\n Sn Sn3 1.0 0.30691 0.192869 0.418242 1.0000\n Sn Sn4 1.0 0.11404099999999998 0.807131 0.24842500000000003 1.0000\n Sn Sn5 1.0 0.8859589999999999 0.6930899999999997 0.08490800000000001 1.0000\n Sn Sn6 1.0 0.807131 0.11404099999999996 0.751575 1.0000\n Sn Sn7 1.0 0.615753 0.305764 0.578064 1.0000\n Sn Sn8 1.0 0.6942359999999997 0.30998899999999985 0.911397 1.0000\n Sn Sn9 1.0 0.30576399999999976 0.6157529999999997 0.42193600000000014 1.0000\n Sn Sn10 1.0 0.6900109999999996 0.384247 0.244731 1.0000\n Sn Sn11 1.0 0.3099889999999998 0.6942359999999997 0.088603 1.0000\n Sn Sn12 1.0 0.3842469999999998 0.6900109999999997 0.755269 1.0000\n Sn Sn13 1.0 0.4969539999999999 0.0 0.333333 1.0000\n Sn Sn14 1.0 0.0 0.49695399999999984 0.666667 1.0000\n Sn Sn15 1.0 0.503046 0.503046 0.0 1.0000\n Sn Sn16 1.0 0.11608599999999997 0.310498 0.910814 1.0000\n Sn Sn17 1.0 0.689502 0.8055879999999996 0.244148 1.0000\n Sn Sn18 1.0 0.310498 0.116086 0.089186 1.0000\n Sn Sn19 1.0 0.194412 0.883914 0.577481 1.0000\n Sn Sn20 1.0 0.8055879999999999 0.689502 0.7558520000000003 1.0000\n Sn Sn21 1.0 0.883914 0.194412 0.422519 1.0000\n Sn Sn22 1.0 0.335385 0.16797 0.753372 1.0000\n Sn Sn23 1.0 0.8320299999999997 0.16741499999999992 0.08670600000000003 1.0000\n Sn Sn24 1.0 0.16796999999999992 0.335385 0.24662800000000001 1.0000\n Sn Sn25 1.0 0.8325849999999996 0.664615 0.42003900000000016 1.0000\n Sn Sn26 1.0 0.1674149999999998 0.8320299999999997 0.913294 1.0000\n Sn Sn27 1.0 0.6646149999999998 0.8325849999999997 0.579961 1.0000\n Pd Pd1 1.0 0.159845 0.337966 0.7482160000000003 1.0000\n Pd Pd2 1.0 0.662034 0.8218789999999997 0.081549 1.0000\n Pd Pd3 1.0 0.337966 0.1598449999999999 0.251784 1.0000\n Pd Pd4 1.0 0.17812099999999995 0.840155 0.414882 1.0000\n Pd Pd5 1.0 0.8218789999999997 0.6620339999999997 0.9184510000000004 1.0000\n Pd Pd6 1.0 0.840155 0.178121 0.5851180000000004 1.0000\n Pd Pd7 1.0 0.495327 0.0 0.833333 1.0000\n Pd Pd8 1.0 0.0 0.495327 0.166667 1.0000\n Pd Pd9 1.0 0.5046729999999999 0.5046729999999998 0.4999999999999999 1.0000\n Pd Pd10 1.0 0.338618 0.17876999999999993 0.9250690000000004 1.0000\n Pd Pd11 1.0 0.8212299999999997 0.159848 0.258402 1.0000\n Pd Pd12 1.0 0.17877 0.338618 0.074931 1.0000\n Pd Pd13 1.0 0.8401519999999999 0.6613819999999997 0.5917360000000004 1.0000\n Pd Pd14 1.0 0.159848 0.82123 0.741598 1.0000\n Pd Pd15 1.0 0.6613819999999999 0.8401519999999999 0.408264 1.0000\n Pd Pd16 1.0 0.00204 0.0 0.833333 1.0000\n Pd Pd17 1.0 0.0 0.00204 0.166667 1.0000\n Pd Pd18 1.0 0.9979599999999997 0.9979599999999996 0.4999999999999999 1.0000\n Pd Pd19 1.0 0.500586 0.00022299999999999992 0.666328 1.0000\n Pd Pd20 1.0 0.9997769999999999 0.500363 0.9996620000000002 1.0000\n Pd Pd21 1.0 0.00022299999999997718 0.500586 0.333672 1.0000\n Pd Pd22 1.0 0.499637 0.499414 0.332995 1.0000\n Pd Pd23 1.0 0.5003629999999999 0.9997769999999997 0.000338 1.0000\n Pd Pd24 1.0 0.49941399999999997 0.499637 0.667005 1.0000\n Pd Pd25 1.0 0.318673 0.659169 0.5871530000000001 1.0000\n Pd Pd26 1.0 0.340831 0.659505 0.9204860000000004 1.0000\n Pd Pd27 1.0 0.659169 0.318673 0.412847 1.0000\n Pd Pd28 1.0 0.34049499999999994 0.6813269999999999 0.253819 1.0000\n Pd Pd29 1.0 0.659505 0.34083099999999983 0.079514 1.0000\n Pd Pd30 1.0 0.6813269999999999 0.3404949999999998 0.746181 1.0000\n Pd Pd31 1.0 0.999945 0.0 0.333333 1.0000\n Pd Pd32 1.0 0.0 0.999945 0.666667 1.0000\n Pd Pd33 1.0 5.4999999999999995e-05 5.5e-05 0.0 1.0000\n Pd Pd34 1.0 0.00290999999999991 0.5057979999999997 0.8300510000000002 1.0000\n Pd Pd35 1.0 0.49420199999999986 0.49711199999999983 0.16338400000000003 1.0000\n Pd Pd36 1.0 0.505798 0.00291 0.169949 1.0000\n Pd Pd37 1.0 0.502888 0.99709 0.49671800000000005 1.0000\n Pd Pd38 1.0 0.49711199999999994 0.494202 0.836616 1.0000\n Pd Pd39 1.0 0.9970899999999999 0.502888 0.503282 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn27Pd39Na\n_chemical_formula_sum \"Sn27 Pd39 Na1\"\n_cell_length_a 8.98541109\n_cell_length_b 8.98541109\n_cell_length_c 17.134762\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.19286899999999985 0.30690999999999985 0.581758 1.0000\n Sn Sn2 1.0 0.69309 0.8859589999999998 0.9150920000000001 1.0000\n Sn Sn3 1.0 0.30691 0.192869 0.418242 1.0000\n Sn Sn4 1.0 0.11404099999999998 0.807131 0.24842500000000003 1.0000\n Sn Sn5 1.0 0.8859589999999999 0.6930899999999997 0.08490800000000001 1.0000\n Sn Sn6 1.0 0.807131 0.11404099999999996 0.751575 1.0000\n Sn Sn7 1.0 0.615753 0.305764 0.578064 1.0000\n Sn Sn8 1.0 0.6942359999999997 0.30998899999999985 0.911397 1.0000\n Sn Sn9 1.0 0.30576399999999976 0.6157529999999997 0.42193600000000014 1.0000\n Sn Sn10 1.0 0.6900109999999996 0.384247 0.244731 1.0000\n Sn Sn11 1.0 0.3099889999999998 0.6942359999999997 0.088603 1.0000\n Sn Sn12 1.0 0.3842469999999998 0.6900109999999997 0.755269 1.0000\n Sn Sn13 1.0 0.4969539999999999 0.0 0.333333 1.0000\n Sn Sn14 1.0 0.0 0.49695399999999984 0.666667 1.0000\n Sn Sn15 1.0 0.503046 0.503046 0.0 1.0000\n Sn Sn16 1.0 0.11608599999999997 0.310498 0.910814 1.0000\n Sn Sn17 1.0 0.689502 0.8055879999999996 0.244148 1.0000\n Sn Sn18 1.0 0.310498 0.116086 0.089186 1.0000\n Sn Sn19 1.0 0.194412 0.883914 0.577481 1.0000\n Sn Sn20 1.0 0.8055879999999999 0.689502 0.7558520000000003 1.0000\n Sn Sn21 1.0 0.883914 0.194412 0.422519 1.0000\n Sn Sn22 1.0 0.335385 0.16797 0.753372 1.0000\n Sn Sn23 1.0 0.8320299999999997 0.16741499999999992 0.08670600000000003 1.0000\n Sn Sn24 1.0 0.16796999999999992 0.335385 0.24662800000000001 1.0000\n Sn Sn25 1.0 0.8325849999999996 0.664615 0.42003900000000016 1.0000\n Sn Sn26 1.0 0.1674149999999998 0.8320299999999997 0.913294 1.0000\n Sn Sn27 1.0 0.6646149999999998 0.8325849999999997 0.579961 1.0000\n Pd Pd1 1.0 0.159845 0.337966 0.7482160000000003 1.0000\n Pd Pd2 1.0 0.662034 0.8218789999999997 0.081549 1.0000\n Pd Pd3 1.0 0.337966 0.1598449999999999 0.251784 1.0000\n Pd Pd4 1.0 0.17812099999999995 0.840155 0.414882 1.0000\n Pd Pd5 1.0 0.8218789999999997 0.6620339999999997 0.9184510000000004 1.0000\n Pd Pd6 1.0 0.840155 0.178121 0.5851180000000004 1.0000\n Pd Pd7 1.0 0.495327 0.0 0.833333 1.0000\n Pd Pd8 1.0 0.0 0.495327 0.166667 1.0000\n Pd Pd9 1.0 0.5046729999999999 0.5046729999999998 0.4999999999999999 1.0000\n Pd Pd10 1.0 0.338618 0.17876999999999993 0.9250690000000004 1.0000\n Pd Pd11 1.0 0.8212299999999997 0.159848 0.258402 1.0000\n Pd Pd12 1.0 0.17877 0.338618 0.074931 1.0000\n Pd Pd13 1.0 0.8401519999999999 0.6613819999999997 0.5917360000000004 1.0000\n Pd Pd14 1.0 0.159848 0.82123 0.741598 1.0000\n Pd Pd15 1.0 0.6613819999999999 0.8401519999999999 0.408264 1.0000\n Pd Pd16 1.0 0.00204 0.0 0.833333 1.0000\n Pd Pd17 1.0 0.0 0.00204 0.166667 1.0000\n Pd Pd18 1.0 0.9979599999999997 0.9979599999999996 0.4999999999999999 1.0000\n Pd Pd19 1.0 0.500586 0.00022299999999999992 0.666328 1.0000\n Pd Pd20 1.0 0.9997769999999999 0.500363 0.9996620000000002 1.0000\n Pd Pd21 1.0 0.00022299999999997718 0.500586 0.333672 1.0000\n Pd Pd22 1.0 0.499637 0.499414 0.332995 1.0000\n Pd Pd23 1.0 0.5003629999999999 0.9997769999999997 0.000338 1.0000\n Pd Pd24 1.0 0.49941399999999997 0.499637 0.667005 1.0000\n Pd Pd25 1.0 0.318673 0.659169 0.5871530000000001 1.0000\n Pd Pd26 1.0 0.340831 0.659505 0.9204860000000004 1.0000\n Pd Pd27 1.0 0.659169 0.318673 0.412847 1.0000\n Pd Pd28 1.0 0.34049499999999994 0.6813269999999999 0.253819 1.0000\n Pd Pd29 1.0 0.659505 0.34083099999999983 0.079514 1.0000\n Pd Pd30 1.0 0.6813269999999999 0.3404949999999998 0.746181 1.0000\n Pd Pd31 1.0 0.999945 0.0 0.333333 1.0000\n Pd Pd32 1.0 0.0 0.999945 0.666667 1.0000\n Pd Pd33 1.0 5.4999999999999995e-05 5.5e-05 0.0 1.0000\n Pd Pd34 1.0 0.00290999999999991 0.5057979999999997 0.8300510000000002 1.0000\n Pd Pd35 1.0 0.49420199999999986 0.49711199999999983 0.16338400000000003 1.0000\n Pd Pd36 1.0 0.505798 0.00291 0.169949 1.0000\n Pd Pd37 1.0 0.502888 0.99709 0.49671800000000005 1.0000\n Pd Pd38 1.0 0.49711199999999994 0.494202 0.836616 1.0000\n Pd Pd39 1.0 0.9970899999999999 0.502888 0.503282 1.0000\n Na Na1 1.0 0.5018729839999999 0.5017489959999999 0.40714522 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "262896e0-3477-4d56-939f-21a9a5d04be7", "mp_id": "mp-1245513", "action_prompt": "Insert a Na atom in the line between atoms at indices 33 and 7, and the inserted atom must be 4.68 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16Te12N8\n_chemical_formula_sum \"Fe16 Te12 N8\"\n_cell_length_a 6.179044\n_cell_length_b 10.515917\n_cell_length_c 9.10105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6569800000000001 0.25 0.950994 1.0000\n Fe Fe2 1.0 0.15698000000000004 0.25 0.549006 1.0000\n Fe Fe3 1.0 0.3430200000000001 0.75 0.049006 1.0000\n Fe Fe4 1.0 0.8430200000000002 0.75 0.450994 1.0000\n Fe Fe5 1.0 0.805813 0.25 0.424348 1.0000\n Fe Fe6 1.0 0.305813 0.25 0.075652 1.0000\n Fe Fe7 1.0 0.19418700000000008 0.75 0.575652 1.0000\n Fe Fe8 1.0 0.694187 0.75 0.924348 1.0000\n Fe Fe9 1.0 0.6831870000000002 0.48705400000000004 0.05846599999999999 1.0000\n Fe Fe10 1.0 0.18318700000000004 0.012946000000000001 0.441534 1.0000\n Fe Fe11 1.0 0.316813 0.9870540000000002 0.9415339999999999 1.0000\n Fe Fe12 1.0 0.8168130000000001 0.512946 0.558466 1.0000\n Fe Fe13 1.0 0.316813 0.512946 0.9415339999999999 1.0000\n Fe Fe14 1.0 0.8168130000000001 0.9870540000000002 0.558466 1.0000\n Fe Fe15 1.0 0.6831870000000002 0.012946000000000001 0.05846599999999999 1.0000\n Fe Fe16 1.0 0.18318700000000004 0.48705400000000004 0.441534 1.0000\n Te Te1 1.0 0.9080250000000001 0.25 0.16149 1.0000\n Te Te2 1.0 0.40802500000000014 0.25 0.33851 1.0000\n Te Te3 1.0 0.091975 0.75 0.83851 1.0000\n Te Te4 1.0 0.591975 0.75 0.66149 1.0000\n Te Te5 1.0 0.573124 0.567047 0.331021 1.0000\n Te Te6 1.0 0.07312400000000001 0.9329530000000003 0.168979 1.0000\n Te Te7 1.0 0.426876 0.067047 0.668979 1.0000\n Te Te8 1.0 0.926876 0.432953 0.831021 1.0000\n Te Te9 1.0 0.426876 0.432953 0.668979 1.0000\n Te Te10 1.0 0.926876 0.067047 0.831021 1.0000\n Te Te11 1.0 0.573124 0.9329530000000003 0.331021 1.0000\n Te Te12 1.0 0.07312400000000001 0.567047 0.168979 1.0000\n N N1 1.0 0.53778 0.6233370000000001 0.9891490000000001 1.0000\n N N2 1.0 0.03778 0.8766630000000001 0.510851 1.0000\n N N3 1.0 0.46222000000000013 0.123337 0.010851 1.0000\n N N4 1.0 0.9622200000000001 0.376663 0.489149 1.0000\n N N5 1.0 0.46222000000000013 0.376663 0.010851 1.0000\n N N6 1.0 0.9622200000000001 0.123337 0.489149 1.0000\n N N7 1.0 0.53778 0.8766630000000001 0.9891490000000001 1.0000\n N N8 1.0 0.03778 0.6233370000000001 0.510851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16Te12N8Na\n_chemical_formula_sum \"Fe16 Te12 N8 Na1\"\n_cell_length_a 6.179044\n_cell_length_b 10.515917\n_cell_length_c 9.10105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6569800000000001 0.25 0.950994 1.0000\n Fe Fe2 1.0 0.15698000000000004 0.25 0.549006 1.0000\n Fe Fe3 1.0 0.3430200000000001 0.75 0.049006 1.0000\n Fe Fe4 1.0 0.8430200000000002 0.75 0.450994 1.0000\n Fe Fe5 1.0 0.805813 0.25 0.424348 1.0000\n Fe Fe6 1.0 0.305813 0.25 0.075652 1.0000\n Fe Fe7 1.0 0.19418700000000008 0.75 0.575652 1.0000\n Fe Fe8 1.0 0.694187 0.75 0.924348 1.0000\n Fe Fe9 1.0 0.6831870000000002 0.48705400000000004 0.05846599999999999 1.0000\n Fe Fe10 1.0 0.18318700000000004 0.012946000000000001 0.441534 1.0000\n Fe Fe11 1.0 0.316813 0.9870540000000002 0.9415339999999999 1.0000\n Fe Fe12 1.0 0.8168130000000001 0.512946 0.558466 1.0000\n Fe Fe13 1.0 0.316813 0.512946 0.9415339999999999 1.0000\n Fe Fe14 1.0 0.8168130000000001 0.9870540000000002 0.558466 1.0000\n Fe Fe15 1.0 0.6831870000000002 0.012946000000000001 0.05846599999999999 1.0000\n Fe Fe16 1.0 0.18318700000000004 0.48705400000000004 0.441534 1.0000\n Te Te1 1.0 0.9080250000000001 0.25 0.16149 1.0000\n Te Te2 1.0 0.40802500000000014 0.25 0.33851 1.0000\n Te Te3 1.0 0.091975 0.75 0.83851 1.0000\n Te Te4 1.0 0.591975 0.75 0.66149 1.0000\n Te Te5 1.0 0.573124 0.567047 0.331021 1.0000\n Te Te6 1.0 0.07312400000000001 0.9329530000000003 0.168979 1.0000\n Te Te7 1.0 0.426876 0.067047 0.668979 1.0000\n Te Te8 1.0 0.926876 0.432953 0.831021 1.0000\n Te Te9 1.0 0.426876 0.432953 0.668979 1.0000\n Te Te10 1.0 0.926876 0.067047 0.831021 1.0000\n Te Te11 1.0 0.573124 0.9329530000000003 0.331021 1.0000\n Te Te12 1.0 0.07312400000000001 0.567047 0.168979 1.0000\n N N1 1.0 0.53778 0.6233370000000001 0.9891490000000001 1.0000\n N N2 1.0 0.03778 0.8766630000000001 0.510851 1.0000\n N N3 1.0 0.46222000000000013 0.123337 0.010851 1.0000\n N N4 1.0 0.9622200000000001 0.376663 0.489149 1.0000\n N N5 1.0 0.46222000000000013 0.376663 0.010851 1.0000\n N N6 1.0 0.9622200000000001 0.123337 0.489149 1.0000\n N N7 1.0 0.53778 0.8766630000000001 0.9891490000000001 1.0000\n N N8 1.0 0.03778 0.6233370000000001 0.510851 1.0000\n Na Na1 1.0 0.8027403650000001 0.496201485 0.748092405 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "669a5b82-05f8-4ab1-aa59-4ded393a5334", "mp_id": "mp-1207969", "action_prompt": "Insert a Cf atom in the line between atoms at indices 8 and 25, and the inserted atom must be 2.99 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Co2C12N12O10\n_chemical_formula_sum \"Y2 Co2 C12 N12 O10\"\n_cell_length_a 7.57012786\n_cell_length_b 7.57012786\n_cell_length_c 12.859381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.333333 0.666667 0.75 1.0000\n Y Y2 1.0 0.6666669999999997 0.33333300000000005 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.4999999999999999 1.0000\n C C1 1.0 0.7657359999999996 0.896107 0.9175599999999998 1.0000\n C C2 1.0 0.23426399999999992 0.103893 0.08243999999999999 1.0000\n C C3 1.0 0.130371 0.234264 0.9175599999999998 1.0000\n C C4 1.0 0.23426399999999992 0.103893 0.41756 1.0000\n C C5 1.0 0.8696289999999997 0.765736 0.08243999999999999 1.0000\n C C6 1.0 0.7657359999999996 0.896107 0.5824399999999998 1.0000\n C C7 1.0 0.10389299999999997 0.869629 0.9175599999999998 1.0000\n C C8 1.0 0.8696289999999997 0.765736 0.41756 1.0000\n C C9 1.0 0.8961069999999997 0.130371 0.08243999999999999 1.0000\n C C10 1.0 0.130371 0.234264 0.5824399999999998 1.0000\n C C11 1.0 0.8961069999999997 0.130371 0.41756 1.0000\n C C12 1.0 0.10389299999999997 0.869629 0.5824399999999998 1.0000\n N N1 1.0 0.6159649999999997 0.826973 0.867761 1.0000\n N N2 1.0 0.384035 0.173027 0.132239 1.0000\n N N3 1.0 0.211007 0.384035 0.867761 1.0000\n N N4 1.0 0.384035 0.173027 0.3677609999999999 1.0000\n N N5 1.0 0.7889929999999997 0.615965 0.132239 1.0000\n N N6 1.0 0.6159649999999997 0.826973 0.6322389999999999 1.0000\n N N7 1.0 0.1730269999999999 0.788993 0.867761 1.0000\n N N8 1.0 0.7889929999999997 0.615965 0.3677609999999999 1.0000\n N N9 1.0 0.826973 0.211007 0.132239 1.0000\n N N10 1.0 0.211007 0.384035 0.6322389999999999 1.0000\n N N11 1.0 0.826973 0.211007 0.3677609999999999 1.0000\n N N12 1.0 0.1730269999999999 0.788993 0.6322389999999999 1.0000\n O O1 1.0 0.6666669999999997 0.33333300000000005 0.843379 1.0000\n O O2 1.0 0.333333 0.666667 0.156621 1.0000\n O O3 1.0 0.333333 0.666667 0.343379 1.0000\n O O4 1.0 0.6666669999999997 0.33333300000000005 0.6566209999999999 1.0000\n O O5 1.0 0.9269419999999999 0.440664 0.75 1.0000\n O O6 1.0 0.07305799999999991 0.559336 0.25 1.0000\n O O7 1.0 0.513723 0.073058 0.75 1.0000\n O O8 1.0 0.4862769999999999 0.9269420000000002 0.25 1.0000\n O O9 1.0 0.559336 0.48627699999999996 0.75 1.0000\n O O10 1.0 0.440664 0.513723 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Co2C12N12O10Cf\n_chemical_formula_sum \"Y2 Co2 C12 N12 O10 Cf1\"\n_cell_length_a 7.57012786\n_cell_length_b 7.57012786\n_cell_length_c 12.859381\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999880000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.333333 0.666667 0.75 1.0000\n Y Y2 1.0 0.6666669999999997 0.33333300000000005 0.25 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.4999999999999999 1.0000\n C C1 1.0 0.7657359999999996 0.896107 0.9175599999999998 1.0000\n C C2 1.0 0.23426399999999992 0.103893 0.08243999999999999 1.0000\n C C3 1.0 0.130371 0.234264 0.9175599999999998 1.0000\n C C4 1.0 0.23426399999999992 0.103893 0.41756 1.0000\n C C5 1.0 0.8696289999999997 0.765736 0.08243999999999999 1.0000\n C C6 1.0 0.7657359999999996 0.896107 0.5824399999999998 1.0000\n C C7 1.0 0.10389299999999997 0.869629 0.9175599999999998 1.0000\n C C8 1.0 0.8696289999999997 0.765736 0.41756 1.0000\n C C9 1.0 0.8961069999999997 0.130371 0.08243999999999999 1.0000\n C C10 1.0 0.130371 0.234264 0.5824399999999998 1.0000\n C C11 1.0 0.8961069999999997 0.130371 0.41756 1.0000\n C C12 1.0 0.10389299999999997 0.869629 0.5824399999999998 1.0000\n N N1 1.0 0.6159649999999997 0.826973 0.867761 1.0000\n N N2 1.0 0.384035 0.173027 0.132239 1.0000\n N N3 1.0 0.211007 0.384035 0.867761 1.0000\n N N4 1.0 0.384035 0.173027 0.3677609999999999 1.0000\n N N5 1.0 0.7889929999999997 0.615965 0.132239 1.0000\n N N6 1.0 0.6159649999999997 0.826973 0.6322389999999999 1.0000\n N N7 1.0 0.1730269999999999 0.788993 0.867761 1.0000\n N N8 1.0 0.7889929999999997 0.615965 0.3677609999999999 1.0000\n N N9 1.0 0.826973 0.211007 0.132239 1.0000\n N N10 1.0 0.211007 0.384035 0.6322389999999999 1.0000\n N N11 1.0 0.826973 0.211007 0.3677609999999999 1.0000\n N N12 1.0 0.1730269999999999 0.788993 0.6322389999999999 1.0000\n O O1 1.0 0.6666669999999997 0.33333300000000005 0.843379 1.0000\n O O2 1.0 0.333333 0.666667 0.156621 1.0000\n O O3 1.0 0.333333 0.666667 0.343379 1.0000\n O O4 1.0 0.6666669999999997 0.33333300000000005 0.6566209999999999 1.0000\n O O5 1.0 0.9269419999999999 0.440664 0.75 1.0000\n O O6 1.0 0.07305799999999991 0.559336 0.25 1.0000\n O O7 1.0 0.513723 0.073058 0.75 1.0000\n O O8 1.0 0.4862769999999999 0.9269420000000002 0.25 1.0000\n O O9 1.0 0.559336 0.48627699999999996 0.75 1.0000\n O O10 1.0 0.440664 0.513723 0.25 1.0000\n Cf Cf1 1.0 0.6318664579999999 0.6279419390000001 0.28091743899999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63a4be74-a5c0-4370-adf1-82978053f297", "mp_id": "mp-773191", "action_prompt": "Insert a Pb atom in the line between atoms at indices 23 and 11, and the inserted atom must be 0.94 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Cr3Sb3O16\n_chemical_formula_sum \"Li6 Cr3 Sb3 O16\"\n_cell_length_a 6.04711615\n_cell_length_b 6.04711615\n_cell_length_c 10.02636895\n_cell_angle_alpha 89.85000666000002\n_cell_angle_beta 89.85000666000002\n_cell_angle_gamma 60.31100107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33999199999999996 0.339992 0.499151 1.0000\n Li Li2 1.0 0.3293670000000001 0.329367 0.111319 1.0000\n Li Li3 1.0 0.989859 0.9898590000000002 0.9960380000000001 1.0000\n Li Li4 1.0 0.9888349999999999 0.988835 0.503057 1.0000\n Li Li5 1.0 0.669954 0.669954 0.9998470000000002 1.0000\n Li Li6 1.0 0.667215 0.667215 0.620124 1.0000\n Cr Cr1 1.0 0.6656290000000001 0.169433 0.784526 1.0000\n Cr Cr2 1.0 0.16943299999999997 0.665629 0.784526 1.0000\n Cr Cr3 1.0 0.8326539999999999 0.8326540000000001 0.28384 1.0000\n Sb Sb1 1.0 0.17027399999999998 0.170274 0.7847070000000002 1.0000\n Sb Sb2 1.0 0.8326279999999999 0.337342 0.284006 1.0000\n Sb Sb3 1.0 0.337342 0.8326280000000001 0.284006 1.0000\n O O1 1.0 0.692764 0.160676 0.39090600000000003 1.0000\n O O2 1.0 0.4841539999999999 0.484154 0.688235 1.0000\n O O3 1.0 0.334028 0.334028 0.8951220000000002 1.0000\n O O4 1.0 0.0015239999999999997 0.0015239999999999997 0.6822570000000001 1.0000\n O O5 1.0 0.00020599999999999986 0.0002059999999999999 0.17727100000000004 1.0000\n O O6 1.0 0.16067599999999999 0.692764 0.39090600000000003 1.0000\n O O7 1.0 0.491233 0.032379 0.677026 1.0000\n O O8 1.0 0.032379 0.491233 0.677026 1.0000\n O O9 1.0 0.8476899999999999 0.84769 0.879631 1.0000\n O O10 1.0 0.15464700000000003 0.154647 0.396207 1.0000\n O O11 1.0 0.971431 0.509692 0.175202 1.0000\n O O12 1.0 0.509692 0.971431 0.175202 1.0000\n O O13 1.0 0.667346 0.667346 0.397633 1.0000\n O O14 1.0 0.843489 0.303692 0.89105 1.0000\n O O15 1.0 0.51207 0.51207 0.17228400000000002 1.0000\n O O16 1.0 0.3036920000000001 0.8434889999999999 0.89105 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Cr3Sb3O16Pb\n_chemical_formula_sum \"Li6 Cr3 Sb3 O16 Pb1\"\n_cell_length_a 6.04711615\n_cell_length_b 6.04711615\n_cell_length_c 10.02636895\n_cell_angle_alpha 89.85000666000002\n_cell_angle_beta 89.85000666000002\n_cell_angle_gamma 60.31100107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.33999199999999996 0.339992 0.499151 1.0000\n Li Li2 1.0 0.3293670000000001 0.329367 0.111319 1.0000\n Li Li3 1.0 0.989859 0.9898590000000002 0.9960380000000001 1.0000\n Li Li4 1.0 0.9888349999999999 0.988835 0.503057 1.0000\n Li Li5 1.0 0.669954 0.669954 0.9998470000000002 1.0000\n Li Li6 1.0 0.667215 0.667215 0.620124 1.0000\n Cr Cr1 1.0 0.6656290000000001 0.169433 0.784526 1.0000\n Cr Cr2 1.0 0.16943299999999997 0.665629 0.784526 1.0000\n Cr Cr3 1.0 0.8326539999999999 0.8326540000000001 0.28384 1.0000\n Sb Sb1 1.0 0.17027399999999998 0.170274 0.7847070000000002 1.0000\n Sb Sb2 1.0 0.8326279999999999 0.337342 0.284006 1.0000\n Sb Sb3 1.0 0.337342 0.8326280000000001 0.284006 1.0000\n O O1 1.0 0.692764 0.160676 0.39090600000000003 1.0000\n O O2 1.0 0.4841539999999999 0.484154 0.688235 1.0000\n O O3 1.0 0.334028 0.334028 0.8951220000000002 1.0000\n O O4 1.0 0.0015239999999999997 0.0015239999999999997 0.6822570000000001 1.0000\n O O5 1.0 0.00020599999999999986 0.0002059999999999999 0.17727100000000004 1.0000\n O O6 1.0 0.16067599999999999 0.692764 0.39090600000000003 1.0000\n O O7 1.0 0.491233 0.032379 0.677026 1.0000\n O O8 1.0 0.032379 0.491233 0.677026 1.0000\n O O9 1.0 0.8476899999999999 0.84769 0.879631 1.0000\n O O10 1.0 0.15464700000000003 0.154647 0.396207 1.0000\n O O11 1.0 0.971431 0.509692 0.175202 1.0000\n O O12 1.0 0.509692 0.971431 0.175202 1.0000\n O O13 1.0 0.667346 0.667346 0.397633 1.0000\n O O14 1.0 0.843489 0.303692 0.89105 1.0000\n O O15 1.0 0.51207 0.51207 0.17228400000000002 1.0000\n O O16 1.0 0.3036920000000001 0.8434889999999999 0.89105 1.0000\n Pb Pb1 1.0 0.42713635 0.904944363 0.227319116 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f75cf8e-7e6d-4d5c-a56b-fffb5810a087", "mp_id": "mp-776267", "action_prompt": "Insert a In atom in the line between atoms at indices 12 and 3, and the inserted atom must be 1.08 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Cr3W2O16\n_chemical_formula_sum \"Li4 Mn3 Cr3 W2 O16\"\n_cell_length_a 6.03107707\n_cell_length_b 6.03107707\n_cell_length_c 9.78220422\n_cell_angle_alpha 88.63430513\n_cell_angle_beta 88.63430513\n_cell_angle_gamma 60.00148019000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3362490000000001 0.336249 0.909496 1.0000\n Li Li2 1.0 0.9968340000000001 0.996834 0.987289 1.0000\n Li Li3 1.0 0.9965520000000001 0.9965520000000001 0.488337 1.0000\n Li Li4 1.0 0.671029 0.6710290000000001 0.405462 1.0000\n Mn Mn1 1.0 0.168602 0.168602 0.211767 1.0000\n Mn Mn2 1.0 0.337981 0.8272200000000002 0.712609 1.0000\n Mn Mn3 1.0 0.82722 0.337981 0.712609 1.0000\n Cr Cr1 1.0 0.16801399999999997 0.660523 0.213514 1.0000\n Cr Cr2 1.0 0.6605229999999999 0.16801400000000002 0.213514 1.0000\n Cr Cr3 1.0 0.828669 0.8286690000000001 0.715092 1.0000\n W W1 1.0 0.332178 0.332178 0.485726 1.0000\n W W2 1.0 0.6672680000000001 0.6672680000000001 0.986076 1.0000\n O O1 1.0 0.16376699999999997 0.6485920000000001 0.586893 1.0000\n O O2 1.0 0.47932300000000005 0.47932300000000005 0.34020899999999993 1.0000\n O O3 1.0 0.334239 0.33423900000000006 0.11232 1.0000\n O O4 1.0 0.9989130000000004 0.998913 0.3027949999999999 1.0000\n O O5 1.0 0.9962720000000004 0.996272 0.8014959999999999 1.0000\n O O6 1.0 0.648592 0.163767 0.586893 1.0000\n O O7 1.0 0.043683000000000013 0.489031 0.348713 1.0000\n O O8 1.0 0.4890310000000001 0.043683 0.348713 1.0000\n O O9 1.0 0.8291490000000001 0.829149 0.09932899999999997 1.0000\n O O10 1.0 0.17082500000000003 0.17082500000000003 0.575068 1.0000\n O O11 1.0 0.534921 0.9625530000000001 0.85487 1.0000\n O O12 1.0 0.962553 0.534921 0.85487 1.0000\n O O13 1.0 0.6707410000000001 0.670741 0.6099979999999999 1.0000\n O O14 1.0 0.3431289999999999 0.826498 0.089429 1.0000\n O O15 1.0 0.5236820000000001 0.523682 0.86469 1.0000\n O O16 1.0 0.8264980000000001 0.343129 0.089429 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Cr3W2O16In\n_chemical_formula_sum \"Li4 Mn3 Cr3 W2 O16 In1\"\n_cell_length_a 6.03107707\n_cell_length_b 6.03107707\n_cell_length_c 9.78220422\n_cell_angle_alpha 88.63430513\n_cell_angle_beta 88.63430513\n_cell_angle_gamma 60.00148019000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.3362490000000001 0.336249 0.909496 1.0000\n Li Li2 1.0 0.9968340000000001 0.996834 0.987289 1.0000\n Li Li3 1.0 0.9965520000000001 0.9965520000000001 0.488337 1.0000\n Li Li4 1.0 0.671029 0.6710290000000001 0.405462 1.0000\n Mn Mn1 1.0 0.168602 0.168602 0.211767 1.0000\n Mn Mn2 1.0 0.337981 0.8272200000000002 0.712609 1.0000\n Mn Mn3 1.0 0.82722 0.337981 0.712609 1.0000\n Cr Cr1 1.0 0.16801399999999997 0.660523 0.213514 1.0000\n Cr Cr2 1.0 0.6605229999999999 0.16801400000000002 0.213514 1.0000\n Cr Cr3 1.0 0.828669 0.8286690000000001 0.715092 1.0000\n W W1 1.0 0.332178 0.332178 0.485726 1.0000\n W W2 1.0 0.6672680000000001 0.6672680000000001 0.986076 1.0000\n O O1 1.0 0.16376699999999997 0.6485920000000001 0.586893 1.0000\n O O2 1.0 0.47932300000000005 0.47932300000000005 0.34020899999999993 1.0000\n O O3 1.0 0.334239 0.33423900000000006 0.11232 1.0000\n O O4 1.0 0.9989130000000004 0.998913 0.3027949999999999 1.0000\n O O5 1.0 0.9962720000000004 0.996272 0.8014959999999999 1.0000\n O O6 1.0 0.648592 0.163767 0.586893 1.0000\n O O7 1.0 0.043683000000000013 0.489031 0.348713 1.0000\n O O8 1.0 0.4890310000000001 0.043683 0.348713 1.0000\n O O9 1.0 0.8291490000000001 0.829149 0.09932899999999997 1.0000\n O O10 1.0 0.17082500000000003 0.17082500000000003 0.575068 1.0000\n O O11 1.0 0.534921 0.9625530000000001 0.85487 1.0000\n O O12 1.0 0.962553 0.534921 0.85487 1.0000\n O O13 1.0 0.6707410000000001 0.670741 0.6099979999999999 1.0000\n O O14 1.0 0.3431289999999999 0.826498 0.089429 1.0000\n O O15 1.0 0.5236820000000001 0.523682 0.86469 1.0000\n O O16 1.0 0.8264980000000001 0.343129 0.089429 1.0000\n In In1 1.0 0.31696012399999995 0.6553679740000001 0.532100838 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8235b01a-8854-4234-9ff1-df726d934a74", "mp_id": "mp-1103066", "action_prompt": "Insert a Np atom in the line between atoms at indices 8 and 4, and the inserted atom must be 2.13 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Si4Pd4\n_chemical_formula_sum \"Sm4 Si4 Pd4\"\n_cell_length_a 4.326026\n_cell_length_b 7.167704\n_cell_length_c 7.673634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.002923 0.307054 1.0000\n Sm Sm2 1.0 0.25 0.502923 0.192946 1.0000\n Sm Sm3 1.0 0.75 0.9970770000000003 0.692946 1.0000\n Sm Sm4 1.0 0.75 0.4970770000000001 0.807054 1.0000\n Si Si1 1.0 0.25 0.295436 0.601386 1.0000\n Si Si2 1.0 0.25 0.7954360000000004 0.898614 1.0000\n Si Si3 1.0 0.75 0.7045640000000002 0.39861400000000013 1.0000\n Si Si4 1.0 0.75 0.204564 0.10138600000000005 1.0000\n Pd Pd1 1.0 0.25 0.166457 0.9275630000000004 1.0000\n Pd Pd2 1.0 0.25 0.666457 0.572437 1.0000\n Pd Pd3 1.0 0.75 0.8335430000000003 0.072437 1.0000\n Pd Pd4 1.0 0.75 0.333543 0.427563 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Si4Pd4Np\n_chemical_formula_sum \"Sm4 Si4 Pd4 Np1\"\n_cell_length_a 4.326026\n_cell_length_b 7.167704\n_cell_length_c 7.673634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.002923 0.307054 1.0000\n Sm Sm2 1.0 0.25 0.502923 0.192946 1.0000\n Sm Sm3 1.0 0.75 0.9970770000000003 0.692946 1.0000\n Sm Sm4 1.0 0.75 0.4970770000000001 0.807054 1.0000\n Si Si1 1.0 0.25 0.295436 0.601386 1.0000\n Si Si2 1.0 0.25 0.7954360000000004 0.898614 1.0000\n Si Si3 1.0 0.75 0.7045640000000002 0.39861400000000013 1.0000\n Si Si4 1.0 0.75 0.204564 0.10138600000000005 1.0000\n Pd Pd1 1.0 0.25 0.166457 0.9275630000000004 1.0000\n Pd Pd2 1.0 0.25 0.666457 0.572437 1.0000\n Pd Pd3 1.0 0.75 0.8335430000000003 0.072437 1.0000\n Pd Pd4 1.0 0.75 0.333543 0.427563 1.0000\n Np Np1 1.0 0.25 0.2696402 0.6666214 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d79954f9-30cd-4739-8061-4595a1e9443a", "mp_id": "mp-1019788", "action_prompt": "Insert a Ce atom in the line between atoms at indices 22 and 17, and the inserted atom must be 0.41 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Al6Si6O24\n_chemical_formula_sum \"K8 Al6 Si6 O24\"\n_cell_length_a 9.36018\n_cell_length_b 9.36018\n_cell_length_c 9.36018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31713 0.68287 0.31713 1.0000\n K K2 1.0 0.68287 0.31713 0.31713 1.0000\n K K3 1.0 0.31713 0.31713 0.68287 1.0000\n K K4 1.0 0.68287 0.68287 0.68287 1.0000\n K K5 1.0 0.81713 0.81713 0.18287 1.0000\n K K6 1.0 0.18287 0.81713 0.81713 1.0000\n K K7 1.0 0.81713 0.18287 0.81713 1.0000\n K K8 1.0 0.18287 0.18287 0.18287 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.25 1.0000\n Al Al2 1.0 0.0 0.75 0.4999999999999999 1.0000\n Al Al3 1.0 0.25 0.4999999999999999 0.0 1.0000\n Al Al4 1.0 0.0 0.25 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Si Si2 1.0 0.4999999999999999 0.75 0.0 1.0000\n Si Si3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Si Si4 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si5 1.0 0.75 0.0 0.4999999999999999 1.0000\n Si Si6 1.0 0.0 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.346798 0.975742 0.356059 1.0000\n O O2 1.0 0.024258 0.643941 0.346798 1.0000\n O O3 1.0 0.356059 0.653202 0.024258 1.0000\n O O4 1.0 0.653202 0.024258 0.356059 1.0000\n O O5 1.0 0.975742 0.356059 0.346798 1.0000\n O O6 1.0 0.643941 0.346798 0.024258 1.0000\n O O7 1.0 0.346798 0.024258 0.643941 1.0000\n O O8 1.0 0.024258 0.356059 0.653202 1.0000\n O O9 1.0 0.356059 0.346798 0.975742 1.0000\n O O10 1.0 0.653202 0.975742 0.643941 1.0000\n O O11 1.0 0.975742 0.643941 0.653202 1.0000\n O O12 1.0 0.643941 0.653202 0.975742 1.0000\n O O13 1.0 0.846798 0.856059 0.47574200000000005 1.0000\n O O14 1.0 0.524258 0.846798 0.143941 1.0000\n O O15 1.0 0.856059 0.524258 0.153202 1.0000\n O O16 1.0 0.153202 0.856059 0.524258 1.0000\n O O17 1.0 0.47574200000000005 0.846798 0.856059 1.0000\n O O18 1.0 0.143941 0.524258 0.846798 1.0000\n O O19 1.0 0.846798 0.143941 0.524258 1.0000\n O O20 1.0 0.524258 0.153202 0.856059 1.0000\n O O21 1.0 0.856059 0.47574200000000005 0.846798 1.0000\n O O22 1.0 0.153202 0.143941 0.47574200000000005 1.0000\n O O23 1.0 0.47574200000000005 0.153202 0.143941 1.0000\n O O24 1.0 0.143941 0.47574200000000005 0.153202 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Al6Si6O24Ce\n_chemical_formula_sum \"K8 Al6 Si6 O24 Ce1\"\n_cell_length_a 9.36018\n_cell_length_b 9.36018\n_cell_length_c 9.36018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31713 0.68287 0.31713 1.0000\n K K2 1.0 0.68287 0.31713 0.31713 1.0000\n K K3 1.0 0.31713 0.31713 0.68287 1.0000\n K K4 1.0 0.68287 0.68287 0.68287 1.0000\n K K5 1.0 0.81713 0.81713 0.18287 1.0000\n K K6 1.0 0.18287 0.81713 0.81713 1.0000\n K K7 1.0 0.81713 0.18287 0.81713 1.0000\n K K8 1.0 0.18287 0.18287 0.18287 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.25 1.0000\n Al Al2 1.0 0.0 0.75 0.4999999999999999 1.0000\n Al Al3 1.0 0.25 0.4999999999999999 0.0 1.0000\n Al Al4 1.0 0.0 0.25 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Si Si2 1.0 0.4999999999999999 0.75 0.0 1.0000\n Si Si3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Si Si4 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si5 1.0 0.75 0.0 0.4999999999999999 1.0000\n Si Si6 1.0 0.0 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.346798 0.975742 0.356059 1.0000\n O O2 1.0 0.024258 0.643941 0.346798 1.0000\n O O3 1.0 0.356059 0.653202 0.024258 1.0000\n O O4 1.0 0.653202 0.024258 0.356059 1.0000\n O O5 1.0 0.975742 0.356059 0.346798 1.0000\n O O6 1.0 0.643941 0.346798 0.024258 1.0000\n O O7 1.0 0.346798 0.024258 0.643941 1.0000\n O O8 1.0 0.024258 0.356059 0.653202 1.0000\n O O9 1.0 0.356059 0.346798 0.975742 1.0000\n O O10 1.0 0.653202 0.975742 0.643941 1.0000\n O O11 1.0 0.975742 0.643941 0.653202 1.0000\n O O12 1.0 0.643941 0.653202 0.975742 1.0000\n O O13 1.0 0.846798 0.856059 0.47574200000000005 1.0000\n O O14 1.0 0.524258 0.846798 0.143941 1.0000\n O O15 1.0 0.856059 0.524258 0.153202 1.0000\n O O16 1.0 0.153202 0.856059 0.524258 1.0000\n O O17 1.0 0.47574200000000005 0.846798 0.856059 1.0000\n O O18 1.0 0.143941 0.524258 0.846798 1.0000\n O O19 1.0 0.846798 0.143941 0.524258 1.0000\n O O20 1.0 0.524258 0.153202 0.856059 1.0000\n O O21 1.0 0.856059 0.47574200000000005 0.846798 1.0000\n O O22 1.0 0.153202 0.143941 0.47574200000000005 1.0000\n O O23 1.0 0.47574200000000005 0.153202 0.143941 1.0000\n O O24 1.0 0.143941 0.47574200000000005 0.153202 1.0000\n Ce Ce1 1.0 0.370597041 0.6124785979999999 0.021807941999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85045e02-f86e-471b-8e36-7cc4e65ea776", "mp_id": "mp-23414", "action_prompt": "Insert a Tc atom in the line between atoms at indices 18 and 2, and the inserted atom must be 0.80 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc8N2Cl12\n_chemical_formula_sum \"Sc8 N2 Cl12\"\n_cell_length_a 3.49215082\n_cell_length_b 11.55839449\n_cell_length_c 12.06368771\n_cell_angle_alpha 90.00014313999999\n_cell_angle_beta 90.0000846\n_cell_angle_gamma 89.99996687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.99999984 0.10122421 0.07787188 1.0000\n Sc Sc2 1.0 1.5000000000000158e-07 0.8987674299999999 0.92214387 1.0000\n Sc Sc3 1.0 5.2e-07 0.60127086 0.42208868 1.0000\n Sc Sc4 1.0 6.5e-07 0.39872295 0.57789336 1.0000\n Sc Sc5 1.0 0.50000072 0.12003861 0.8564828700000001 1.0000\n Sc Sc6 1.0 0.4999999400000001 0.8799695599999999 0.1435281 1.0000\n Sc Sc7 1.0 0.50000011 0.62005434 0.64354111 1.0000\n Sc Sc8 1.0 0.50000036 0.37995507999999995 0.35645526 1.0000\n N N1 1.0 0.50000014 0.99999828 4.06e-06 1.0000\n N N2 1.0 0.49999853 0.49999757 0.49999631 1.0000\n Cl Cl1 1.0 0.49999905000000017 0.26553739 0.67716559 1.0000\n Cl Cl2 1.0 0.5000006 0.7344606 0.32282678 1.0000\n Cl Cl3 1.0 0.49999974 0.7655336299999997 0.82282622 1.0000\n Cl Cl4 1.0 0.50000034 0.23446306999999997 0.17717537 1.0000\n Cl Cl5 1.0 0.99999994 0.25981853 0.93001704 1.0000\n Cl Cl6 1.0 1.6999999999999993e-07 0.74017339 0.06998743 1.0000\n Cl Cl7 1.0 1.7000000000000007e-07 0.48532044 0.24138378 1.0000\n Cl Cl8 1.0 0.9999993600000002 0.51468256 0.75862093 1.0000\n Cl Cl9 1.0 2.4255336923114346e-22 0.9853098599999999 0.25862521 1.0000\n Cl Cl10 1.0 0.9999999000000003 0.014689329999999999 0.74137332 1.0000\n Cl Cl11 1.0 0.99999947 0.24017596 0.43000615000000003 1.0000\n Cl Cl12 1.0 2.799999999999997e-07 0.7598363799999998 0.56998567 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc8N2Cl12Tc\n_chemical_formula_sum \"Sc8 N2 Cl12 Tc1\"\n_cell_length_a 3.49215082\n_cell_length_b 11.55839449\n_cell_length_c 12.06368771\n_cell_angle_alpha 90.00014313999999\n_cell_angle_beta 90.0000846\n_cell_angle_gamma 89.99996687\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.99999984 0.10122421 0.07787188 1.0000\n Sc Sc2 1.0 1.5000000000000158e-07 0.8987674299999999 0.92214387 1.0000\n Sc Sc3 1.0 5.2e-07 0.60127086 0.42208868 1.0000\n Sc Sc4 1.0 6.5e-07 0.39872295 0.57789336 1.0000\n Sc Sc5 1.0 0.50000072 0.12003861 0.8564828700000001 1.0000\n Sc Sc6 1.0 0.4999999400000001 0.8799695599999999 0.1435281 1.0000\n Sc Sc7 1.0 0.50000011 0.62005434 0.64354111 1.0000\n Sc Sc8 1.0 0.50000036 0.37995507999999995 0.35645526 1.0000\n N N1 1.0 0.50000014 0.99999828 4.06e-06 1.0000\n N N2 1.0 0.49999853 0.49999757 0.49999631 1.0000\n Cl Cl1 1.0 0.49999905000000017 0.26553739 0.67716559 1.0000\n Cl Cl2 1.0 0.5000006 0.7344606 0.32282678 1.0000\n Cl Cl3 1.0 0.49999974 0.7655336299999997 0.82282622 1.0000\n Cl Cl4 1.0 0.50000034 0.23446306999999997 0.17717537 1.0000\n Cl Cl5 1.0 0.99999994 0.25981853 0.93001704 1.0000\n Cl Cl6 1.0 1.6999999999999993e-07 0.74017339 0.06998743 1.0000\n Cl Cl7 1.0 1.7000000000000007e-07 0.48532044 0.24138378 1.0000\n Cl Cl8 1.0 0.9999993600000002 0.51468256 0.75862093 1.0000\n Cl Cl9 1.0 2.4255336923114346e-22 0.9853098599999999 0.25862521 1.0000\n Cl Cl10 1.0 0.9999999000000003 0.014689329999999999 0.74137332 1.0000\n Cl Cl11 1.0 0.99999947 0.24017596 0.43000615000000003 1.0000\n Cl Cl12 1.0 2.799999999999997e-07 0.7598363799999998 0.56998567 1.0000\n Tc Tc1 1.0 8.528000000000032e-08 0.9223274639999999 0.28543321908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5bc2275-b42d-4085-bcd5-0b05c4d67bea", "mp_id": "mp-1221127", "action_prompt": "Insert a Rh atom in the line between atoms at indices 42 and 5, and the inserted atom must be 3.26 angstrom from atom at 42 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2U8V6O40\n_chemical_formula_sum \"Na2 U8 V6 O40\"\n_cell_length_a 7.33532564\n_cell_length_b 7.335325640000001\n_cell_length_c 18.084419980000003\n_cell_angle_alpha 78.43447669\n_cell_angle_beta 78.43447669\n_cell_angle_gamma 89.99990058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 3.027053337905044e-17 3.0270585904808663e-17 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.09869599999999999 0.34916200000000003 0.302429 1.0000\n U U2 1.0 0.3491620000000001 0.09869600000000008 0.8024289999999997 1.0000\n U U3 1.0 0.9013039999999999 0.6508380000000001 0.697571 1.0000\n U U4 1.0 0.6508380000000001 0.901304 0.1975709999999999 1.0000\n U U5 1.0 0.4723740000000002 0.222347 0.554958 1.0000\n U U6 1.0 0.22234700000000007 0.47237400000000007 0.054958 1.0000\n U U7 1.0 0.5276260000000002 0.777653 0.4450419999999998 1.0000\n U U8 1.0 0.7776530000000001 0.5276259999999999 0.9450419999999999 1.0000\n V V1 1.0 0.12490800000000002 0.875092 0.25 1.0000\n V V2 1.0 0.8750920000000004 0.12490800000000017 0.7499999999999997 1.0000\n V V3 1.0 0.567974 0.31796900000000006 0.3643259999999999 1.0000\n V V4 1.0 0.317969 0.567974 0.864326 1.0000\n V V5 1.0 0.432026 0.682031 0.6356739999999999 1.0000\n V V6 1.0 0.682031 0.4320260000000001 0.13567399999999996 1.0000\n O O1 1.0 0.096801 0.045594 0.305789 1.0000\n O O2 1.0 0.04559400000000019 0.09680100000000016 0.8057889999999996 1.0000\n O O3 1.0 0.649197 0.0972660000000001 0.8048479999999998 1.0000\n O O4 1.0 0.09726600000000002 0.649197 0.304848 1.0000\n O O5 1.0 0.9031990000000001 0.954406 0.694211 1.0000\n O O6 1.0 0.954406 0.903199 0.194211 1.0000\n O O7 1.0 0.350803 0.9027340000000001 0.195152 1.0000\n O O8 1.0 0.9027339999999999 0.35080300000000003 0.695152 1.0000\n O O9 1.0 0.046199000000000066 0.2872410000000001 0.40793599999999985 1.0000\n O O10 1.0 0.287241 0.04619900000000001 0.907936 1.0000\n O O11 1.0 0.9538010000000001 0.7127590000000001 0.5920639999999999 1.0000\n O O12 1.0 0.7127590000000001 0.9538010000000002 0.092064 1.0000\n O O13 1.0 0.15470000000000003 0.40534 0.190473 1.0000\n O O14 1.0 0.40534 0.1547 0.690473 1.0000\n O O15 1.0 0.8453 0.59466 0.809527 1.0000\n O O16 1.0 0.59466 0.8453 0.309527 1.0000\n O O17 1.0 0.534642 0.10494100000000003 0.430839 1.0000\n O O18 1.0 0.10494100000000008 0.5346419999999998 0.9308389999999999 1.0000\n O O19 1.0 0.4645850000000001 0.5346459999999997 0.930812 1.0000\n O O20 1.0 0.534646 0.464585 0.430812 1.0000\n O O21 1.0 0.465358 0.895059 0.569161 1.0000\n O O22 1.0 0.895059 0.465358 0.069161 1.0000\n O O23 1.0 0.5354149999999999 0.465354 0.06918799999999999 1.0000\n O O24 1.0 0.46535400000000005 0.535415 0.569188 1.0000\n O O25 1.0 0.720149 0.21687300000000012 0.551754 1.0000\n O O26 1.0 0.22833500000000007 0.216895 0.551701 1.0000\n O O27 1.0 0.216873 0.720149 0.051754 1.0000\n O O28 1.0 0.216895 0.228335 0.051701 1.0000\n O O29 1.0 0.279851 0.7831270000000001 0.448246 1.0000\n O O30 1.0 0.7716650000000004 0.783105 0.448299 1.0000\n O O31 1.0 0.783127 0.2798510000000001 0.9482459999999999 1.0000\n O O32 1.0 0.7831050000000002 0.771665 0.948299 1.0000\n O O33 1.0 0.791376 0.345184 0.309229 1.0000\n O O34 1.0 0.39931700000000014 0.3452220000000002 0.30912999999999985 1.0000\n O O35 1.0 0.34518400000000005 0.7913759999999999 0.809229 1.0000\n O O36 1.0 0.3452219999999999 0.399317 0.80913 1.0000\n O O37 1.0 0.2086240000000001 0.6548160000000001 0.690771 1.0000\n O O38 1.0 0.6006829999999999 0.6547779999999999 0.69087 1.0000\n O O39 1.0 0.654816 0.20862400000000003 0.190771 1.0000\n O O40 1.0 0.654778 0.600683 0.19087 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2U8V6O40Rh\n_chemical_formula_sum \"Na2 U8 V6 O40 Rh1\"\n_cell_length_a 7.33532564\n_cell_length_b 7.335325640000001\n_cell_length_c 18.084419980000003\n_cell_angle_alpha 78.43447669\n_cell_angle_beta 78.43447669\n_cell_angle_gamma 89.99990058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 3.027053337905044e-17 3.0270585904808663e-17 0.4999999999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.09869599999999999 0.34916200000000003 0.302429 1.0000\n U U2 1.0 0.3491620000000001 0.09869600000000008 0.8024289999999997 1.0000\n U U3 1.0 0.9013039999999999 0.6508380000000001 0.697571 1.0000\n U U4 1.0 0.6508380000000001 0.901304 0.1975709999999999 1.0000\n U U5 1.0 0.4723740000000002 0.222347 0.554958 1.0000\n U U6 1.0 0.22234700000000007 0.47237400000000007 0.054958 1.0000\n U U7 1.0 0.5276260000000002 0.777653 0.4450419999999998 1.0000\n U U8 1.0 0.7776530000000001 0.5276259999999999 0.9450419999999999 1.0000\n V V1 1.0 0.12490800000000002 0.875092 0.25 1.0000\n V V2 1.0 0.8750920000000004 0.12490800000000017 0.7499999999999997 1.0000\n V V3 1.0 0.567974 0.31796900000000006 0.3643259999999999 1.0000\n V V4 1.0 0.317969 0.567974 0.864326 1.0000\n V V5 1.0 0.432026 0.682031 0.6356739999999999 1.0000\n V V6 1.0 0.682031 0.4320260000000001 0.13567399999999996 1.0000\n O O1 1.0 0.096801 0.045594 0.305789 1.0000\n O O2 1.0 0.04559400000000019 0.09680100000000016 0.8057889999999996 1.0000\n O O3 1.0 0.649197 0.0972660000000001 0.8048479999999998 1.0000\n O O4 1.0 0.09726600000000002 0.649197 0.304848 1.0000\n O O5 1.0 0.9031990000000001 0.954406 0.694211 1.0000\n O O6 1.0 0.954406 0.903199 0.194211 1.0000\n O O7 1.0 0.350803 0.9027340000000001 0.195152 1.0000\n O O8 1.0 0.9027339999999999 0.35080300000000003 0.695152 1.0000\n O O9 1.0 0.046199000000000066 0.2872410000000001 0.40793599999999985 1.0000\n O O10 1.0 0.287241 0.04619900000000001 0.907936 1.0000\n O O11 1.0 0.9538010000000001 0.7127590000000001 0.5920639999999999 1.0000\n O O12 1.0 0.7127590000000001 0.9538010000000002 0.092064 1.0000\n O O13 1.0 0.15470000000000003 0.40534 0.190473 1.0000\n O O14 1.0 0.40534 0.1547 0.690473 1.0000\n O O15 1.0 0.8453 0.59466 0.809527 1.0000\n O O16 1.0 0.59466 0.8453 0.309527 1.0000\n O O17 1.0 0.534642 0.10494100000000003 0.430839 1.0000\n O O18 1.0 0.10494100000000008 0.5346419999999998 0.9308389999999999 1.0000\n O O19 1.0 0.4645850000000001 0.5346459999999997 0.930812 1.0000\n O O20 1.0 0.534646 0.464585 0.430812 1.0000\n O O21 1.0 0.465358 0.895059 0.569161 1.0000\n O O22 1.0 0.895059 0.465358 0.069161 1.0000\n O O23 1.0 0.5354149999999999 0.465354 0.06918799999999999 1.0000\n O O24 1.0 0.46535400000000005 0.535415 0.569188 1.0000\n O O25 1.0 0.720149 0.21687300000000012 0.551754 1.0000\n O O26 1.0 0.22833500000000007 0.216895 0.551701 1.0000\n O O27 1.0 0.216873 0.720149 0.051754 1.0000\n O O28 1.0 0.216895 0.228335 0.051701 1.0000\n O O29 1.0 0.279851 0.7831270000000001 0.448246 1.0000\n O O30 1.0 0.7716650000000004 0.783105 0.448299 1.0000\n O O31 1.0 0.783127 0.2798510000000001 0.9482459999999999 1.0000\n O O32 1.0 0.7831050000000002 0.771665 0.948299 1.0000\n O O33 1.0 0.791376 0.345184 0.309229 1.0000\n O O34 1.0 0.39931700000000014 0.3452220000000002 0.30912999999999985 1.0000\n O O35 1.0 0.34518400000000005 0.7913759999999999 0.809229 1.0000\n O O36 1.0 0.3452219999999999 0.399317 0.80913 1.0000\n O O37 1.0 0.2086240000000001 0.6548160000000001 0.690771 1.0000\n O O38 1.0 0.6006829999999999 0.6547779999999999 0.69087 1.0000\n O O39 1.0 0.654816 0.20862400000000003 0.190771 1.0000\n O O40 1.0 0.654778 0.600683 0.19087 1.0000\n Rh Rh1 1.0 0.5080635150000002 0.841704005 0.14959720699999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5daf25d2-410c-472a-9d07-7b30fcb972a8", "mp_id": "mp-29075", "action_prompt": "Insert a Ca atom in the line between atoms at indices 27 and 10, and the inserted atom must be 4.07 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24\n_chemical_formula_sum \"Ga6 Bi10 Cl24\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24Ca\n_chemical_formula_sum \"Ga6 Bi10 Cl24 Ca1\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n Ca Ca1 1.0 0.5744138671200001 0.76816776752 0.76081025244 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a56effa0-d29d-4db9-9a91-cf6a98f65f06", "mp_id": "mp-1239191", "action_prompt": "Insert a Nb atom in the line between atoms at indices 2 and 12, and the inserted atom must be 2.14 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Cr8S16\n_chemical_formula_sum \"Cs4 Cr8 S16\"\n_cell_length_a 3.594919\n_cell_length_b 12.069073\n_cell_length_c 13.287917\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.24324099999999999 0.33744 1.0000\n Cs Cs2 1.0 0.75 0.756759 0.66256 1.0000\n Cs Cs3 1.0 0.75 0.256759 0.8374399999999999 1.0000\n Cs Cs4 1.0 0.25 0.7432409999999999 0.16256 1.0000\n Cr Cr1 1.0 0.25 0.071991 0.101075 1.0000\n Cr Cr2 1.0 0.75 0.928009 0.8989249999999998 1.0000\n Cr Cr3 1.0 0.75 0.4280089999999999 0.601075 1.0000\n Cr Cr4 1.0 0.25 0.571991 0.398925 1.0000\n Cr Cr5 1.0 0.25 0.069204 0.603984 1.0000\n Cr Cr6 1.0 0.75 0.930796 0.396016 1.0000\n Cr Cr7 1.0 0.75 0.4307959999999999 0.103984 1.0000\n Cr Cr8 1.0 0.25 0.569204 0.896016 1.0000\n S S1 1.0 0.75 0.020893 0.714779 1.0000\n S S2 1.0 0.25 0.9791069999999997 0.285221 1.0000\n S S3 1.0 0.25 0.479107 0.21477899999999997 1.0000\n S S4 1.0 0.75 0.520893 0.7852209999999998 1.0000\n S S5 1.0 0.25 0.054452999999999994 0.925337 1.0000\n S S6 1.0 0.75 0.9455469999999999 0.074663 1.0000\n S S7 1.0 0.75 0.445547 0.425337 1.0000\n S S8 1.0 0.25 0.554453 0.574663 1.0000\n S S9 1.0 0.75 0.098958 0.491062 1.0000\n S S10 1.0 0.25 0.901042 0.508938 1.0000\n S S11 1.0 0.25 0.401042 0.991062 1.0000\n S S12 1.0 0.75 0.598958 0.008938 1.0000\n S S13 1.0 0.75 0.20390899999999998 0.122655 1.0000\n S S14 1.0 0.25 0.796091 0.877345 1.0000\n S S15 1.0 0.25 0.296091 0.622655 1.0000\n S S16 1.0 0.75 0.7039089999999999 0.377345 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Cr8S16Nb\n_chemical_formula_sum \"Cs4 Cr8 S16 Nb1\"\n_cell_length_a 3.594919\n_cell_length_b 12.069073\n_cell_length_c 13.287917\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.24324099999999999 0.33744 1.0000\n Cs Cs2 1.0 0.75 0.756759 0.66256 1.0000\n Cs Cs3 1.0 0.75 0.256759 0.8374399999999999 1.0000\n Cs Cs4 1.0 0.25 0.7432409999999999 0.16256 1.0000\n Cr Cr1 1.0 0.25 0.071991 0.101075 1.0000\n Cr Cr2 1.0 0.75 0.928009 0.8989249999999998 1.0000\n Cr Cr3 1.0 0.75 0.4280089999999999 0.601075 1.0000\n Cr Cr4 1.0 0.25 0.571991 0.398925 1.0000\n Cr Cr5 1.0 0.25 0.069204 0.603984 1.0000\n Cr Cr6 1.0 0.75 0.930796 0.396016 1.0000\n Cr Cr7 1.0 0.75 0.4307959999999999 0.103984 1.0000\n Cr Cr8 1.0 0.25 0.569204 0.896016 1.0000\n S S1 1.0 0.75 0.020893 0.714779 1.0000\n S S2 1.0 0.25 0.9791069999999997 0.285221 1.0000\n S S3 1.0 0.25 0.479107 0.21477899999999997 1.0000\n S S4 1.0 0.75 0.520893 0.7852209999999998 1.0000\n S S5 1.0 0.25 0.054452999999999994 0.925337 1.0000\n S S6 1.0 0.75 0.9455469999999999 0.074663 1.0000\n S S7 1.0 0.75 0.445547 0.425337 1.0000\n S S8 1.0 0.25 0.554453 0.574663 1.0000\n S S9 1.0 0.75 0.098958 0.491062 1.0000\n S S10 1.0 0.25 0.901042 0.508938 1.0000\n S S11 1.0 0.25 0.401042 0.991062 1.0000\n S S12 1.0 0.75 0.598958 0.008938 1.0000\n S S13 1.0 0.75 0.20390899999999998 0.122655 1.0000\n S S14 1.0 0.25 0.796091 0.877345 1.0000\n S S15 1.0 0.25 0.296091 0.622655 1.0000\n S S16 1.0 0.75 0.7039089999999999 0.377345 1.0000\n Nb Nb1 1.0 0.75 0.10297436799999998 0.757465028 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e3ee921-9898-41d2-9030-7b43413262ce", "mp_id": "mp-769513", "action_prompt": "Insert a Er atom in the line between atoms at indices 53 and 59, and the inserted atom must be 2.73 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti6Mn12O36\n_chemical_formula_sum \"Li8 Ti6 Mn12 O36\"\n_cell_length_a 2.909353\n_cell_length_b 9.043173\n_cell_length_c 25.924114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.944578 0.987511 1.0000\n Li Li2 1.0 0.49999999999999994 0.9555930000000001 0.202276 1.0000\n Li Li3 1.0 0.49999999999999994 0.044407 0.7022759999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.055422000000000006 0.4875109999999999 1.0000\n Li Li5 1.0 0.49999999999999994 0.444944 0.517694 1.0000\n Li Li6 1.0 0.49999999999999994 0.446993 0.304876 1.0000\n Li Li7 1.0 0.49999999999999994 0.553007 0.804876 1.0000\n Li Li8 1.0 0.49999999999999994 0.555056 0.017694 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.750054 0.102979 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.24994600000000003 0.602979 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.247382 0.396373 1.0000\n Ti Ti4 1.0 0.0 0.39545900000000006 0.693147 1.0000\n Ti Ti5 1.0 0.0 0.604541 0.19314699999999996 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.752618 0.8963729999999998 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.7480060000000001 0.50035 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.773396 0.308143 1.0000\n Mn Mn3 1.0 0.0 0.899768 0.587048 1.0000\n Mn Mn4 1.0 0.0 0.897742 0.807232 1.0000\n Mn Mn5 1.0 0.0 0.10225800000000002 0.307232 1.0000\n Mn Mn6 1.0 0.0 0.10023200000000003 0.087048 1.0000\n Mn Mn7 1.0 0.49999999999999994 0.226604 0.808143 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.251994 0.00034999999999999994 1.0000\n Mn Mn9 1.0 0.49999999999999994 0.264999 0.19238 1.0000\n Mn Mn10 1.0 0.0 0.400146 0.912791 1.0000\n Mn Mn11 1.0 0.0 0.599854 0.41279099999999996 1.0000\n Mn Mn12 1.0 0.49999999999999994 0.735001 0.6923799999999999 1.0000\n O O1 1.0 0.49999999999999994 0.738058 0.425847 1.0000\n O O2 1.0 0.49999999999999994 0.7593570000000002 0.575103 1.0000\n O O3 1.0 0.0 0.810356 0.9396039999999999 1.0000\n O O4 1.0 0.0 0.8013780000000001 0.156952 1.0000\n O O5 1.0 0.0 0.8609050000000001 0.6677259999999999 1.0000\n O O6 1.0 0.49999999999999994 0.854106 0.761563 1.0000\n O O7 1.0 0.0 0.8920850000000001 0.500069 1.0000\n O O8 1.0 0.0 0.900229 0.282356 1.0000\n O O9 1.0 0.49999999999999994 0.939525 0.855082 1.0000\n O O10 1.0 0.49999999999999994 0.955594 0.08264899999999997 1.0000\n O O11 1.0 0.49999999999999994 0.044406 0.582649 1.0000\n O O12 1.0 0.49999999999999994 0.060475 0.35508199999999995 1.0000\n O O13 1.0 0.0 0.099771 0.782356 1.0000\n O O14 1.0 0.0 0.107915 6.9e-05 1.0000\n O O15 1.0 0.49999999999999994 0.145894 0.261563 1.0000\n O O16 1.0 0.0 0.139095 0.167726 1.0000\n O O17 1.0 0.0 0.19862200000000002 0.656952 1.0000\n O O18 1.0 0.0 0.189644 0.439604 1.0000\n O O19 1.0 0.49999999999999994 0.24064300000000002 0.075103 1.0000\n O O20 1.0 0.49999999999999994 0.261942 0.925847 1.0000\n O O21 1.0 0.0 0.307449 0.5588059999999999 1.0000\n O O22 1.0 0.0 0.297833 0.340723 1.0000\n O O23 1.0 0.0 0.352318 0.8335279999999998 1.0000\n O O24 1.0 0.49999999999999994 0.34965500000000005 0.738594 1.0000\n O O25 1.0 0.0 0.396634 0.99994 1.0000\n O O26 1.0 0.0 0.395838 0.213751 1.0000\n O O27 1.0 0.49999999999999994 0.43571500000000013 0.642525 1.0000\n O O28 1.0 0.49999999999999994 0.453516 0.4127449999999999 1.0000\n O O29 1.0 0.49999999999999994 0.546484 0.912745 1.0000\n O O30 1.0 0.49999999999999994 0.564285 0.142524 1.0000\n O O31 1.0 0.0 0.604162 0.713751 1.0000\n O O32 1.0 0.0 0.603366 0.49994 1.0000\n O O33 1.0 0.49999999999999994 0.6503450000000001 0.23859399999999997 1.0000\n O O34 1.0 0.0 0.647682 0.333528 1.0000\n O O35 1.0 0.0 0.702167 0.840723 1.0000\n O O36 1.0 0.0 0.692551 0.058806 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti6Mn12O36Er\n_chemical_formula_sum \"Li8 Ti6 Mn12 O36 Er1\"\n_cell_length_a 2.909353\n_cell_length_b 9.043173\n_cell_length_c 25.924114\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.944578 0.987511 1.0000\n Li Li2 1.0 0.49999999999999994 0.9555930000000001 0.202276 1.0000\n Li Li3 1.0 0.49999999999999994 0.044407 0.7022759999999999 1.0000\n Li Li4 1.0 0.49999999999999994 0.055422000000000006 0.4875109999999999 1.0000\n Li Li5 1.0 0.49999999999999994 0.444944 0.517694 1.0000\n Li Li6 1.0 0.49999999999999994 0.446993 0.304876 1.0000\n Li Li7 1.0 0.49999999999999994 0.553007 0.804876 1.0000\n Li Li8 1.0 0.49999999999999994 0.555056 0.017694 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.750054 0.102979 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.24994600000000003 0.602979 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.247382 0.396373 1.0000\n Ti Ti4 1.0 0.0 0.39545900000000006 0.693147 1.0000\n Ti Ti5 1.0 0.0 0.604541 0.19314699999999996 1.0000\n Ti Ti6 1.0 0.49999999999999994 0.752618 0.8963729999999998 1.0000\n Mn Mn1 1.0 0.49999999999999994 0.7480060000000001 0.50035 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.773396 0.308143 1.0000\n Mn Mn3 1.0 0.0 0.899768 0.587048 1.0000\n Mn Mn4 1.0 0.0 0.897742 0.807232 1.0000\n Mn Mn5 1.0 0.0 0.10225800000000002 0.307232 1.0000\n Mn Mn6 1.0 0.0 0.10023200000000003 0.087048 1.0000\n Mn Mn7 1.0 0.49999999999999994 0.226604 0.808143 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.251994 0.00034999999999999994 1.0000\n Mn Mn9 1.0 0.49999999999999994 0.264999 0.19238 1.0000\n Mn Mn10 1.0 0.0 0.400146 0.912791 1.0000\n Mn Mn11 1.0 0.0 0.599854 0.41279099999999996 1.0000\n Mn Mn12 1.0 0.49999999999999994 0.735001 0.6923799999999999 1.0000\n O O1 1.0 0.49999999999999994 0.738058 0.425847 1.0000\n O O2 1.0 0.49999999999999994 0.7593570000000002 0.575103 1.0000\n O O3 1.0 0.0 0.810356 0.9396039999999999 1.0000\n O O4 1.0 0.0 0.8013780000000001 0.156952 1.0000\n O O5 1.0 0.0 0.8609050000000001 0.6677259999999999 1.0000\n O O6 1.0 0.49999999999999994 0.854106 0.761563 1.0000\n O O7 1.0 0.0 0.8920850000000001 0.500069 1.0000\n O O8 1.0 0.0 0.900229 0.282356 1.0000\n O O9 1.0 0.49999999999999994 0.939525 0.855082 1.0000\n O O10 1.0 0.49999999999999994 0.955594 0.08264899999999997 1.0000\n O O11 1.0 0.49999999999999994 0.044406 0.582649 1.0000\n O O12 1.0 0.49999999999999994 0.060475 0.35508199999999995 1.0000\n O O13 1.0 0.0 0.099771 0.782356 1.0000\n O O14 1.0 0.0 0.107915 6.9e-05 1.0000\n O O15 1.0 0.49999999999999994 0.145894 0.261563 1.0000\n O O16 1.0 0.0 0.139095 0.167726 1.0000\n O O17 1.0 0.0 0.19862200000000002 0.656952 1.0000\n O O18 1.0 0.0 0.189644 0.439604 1.0000\n O O19 1.0 0.49999999999999994 0.24064300000000002 0.075103 1.0000\n O O20 1.0 0.49999999999999994 0.261942 0.925847 1.0000\n O O21 1.0 0.0 0.307449 0.5588059999999999 1.0000\n O O22 1.0 0.0 0.297833 0.340723 1.0000\n O O23 1.0 0.0 0.352318 0.8335279999999998 1.0000\n O O24 1.0 0.49999999999999994 0.34965500000000005 0.738594 1.0000\n O O25 1.0 0.0 0.396634 0.99994 1.0000\n O O26 1.0 0.0 0.395838 0.213751 1.0000\n O O27 1.0 0.49999999999999994 0.43571500000000013 0.642525 1.0000\n O O28 1.0 0.49999999999999994 0.453516 0.4127449999999999 1.0000\n O O29 1.0 0.49999999999999994 0.546484 0.912745 1.0000\n O O30 1.0 0.49999999999999994 0.564285 0.142524 1.0000\n O O31 1.0 0.0 0.604162 0.713751 1.0000\n O O32 1.0 0.0 0.603366 0.49994 1.0000\n O O33 1.0 0.49999999999999994 0.6503450000000001 0.23859399999999997 1.0000\n O O34 1.0 0.0 0.647682 0.333528 1.0000\n O O35 1.0 0.0 0.702167 0.840723 1.0000\n O O36 1.0 0.0 0.692551 0.058806 1.0000\n Er Er1 1.0 0.055499999999999966 0.626129574 0.342321087 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "208e43ff-de7c-4bbe-bd1f-a4abc87d3a1a", "mp_id": "mp-1228744", "action_prompt": "Insert a Rf atom in the line between atoms at indices 32 and 64, and the inserted atom must be 0.97 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6V8P12O48\n_chemical_formula_sum \"Ba6 V8 P12 O48\"\n_cell_length_a 10.082441\n_cell_length_b 10.050738\n_cell_length_c 10.07723152\n_cell_angle_alpha 89.82967992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.800761 0.7035 0.9484350000000001 1.0000\n Ba Ba2 1.0 0.300761 0.2965 0.05156500000000001 1.0000\n Ba Ba3 1.0 0.4243970000000001 0.573416 0.6654960000000001 1.0000\n Ba Ba4 1.0 0.9243970000000001 0.4265840000000001 0.334504 1.0000\n Ba Ba5 1.0 0.5643910000000001 0.9356650000000001 0.19634900000000002 1.0000\n Ba Ba6 1.0 0.064391 0.064335 0.8036510000000001 1.0000\n V V1 1.0 0.914619 0.085535 0.16509100000000004 1.0000\n V V2 1.0 0.41461900000000007 0.9144650000000001 0.834909 1.0000\n V V3 1.0 0.086733 0.412868 0.6646520000000001 1.0000\n V V4 1.0 0.586733 0.587132 0.33534800000000003 1.0000\n V V5 1.0 0.649493 0.350411 0.8929180000000001 1.0000\n V V6 1.0 0.149493 0.649589 0.107082 1.0000\n V V7 1.0 0.354461 0.14542 0.402554 1.0000\n V V8 1.0 0.8544610000000001 0.8545800000000001 0.597446 1.0000\n P P1 1.0 0.227951 0.961159 0.12143500000000003 1.0000\n P P2 1.0 0.040429 0.126404 0.4776420000000001 1.0000\n P P3 1.0 0.8724820000000001 0.771199 0.288613 1.0000\n P P4 1.0 0.727951 0.038841 0.878565 1.0000\n P P5 1.0 0.540429 0.873596 0.522358 1.0000\n P P6 1.0 0.372482 0.228801 0.7113870000000001 1.0000\n P P7 1.0 0.771927 0.539444 0.625004 1.0000\n P P8 1.0 0.963019 0.373467 0.978626 1.0000\n P P9 1.0 0.125458 0.727237 0.7897800000000003 1.0000\n P P10 1.0 0.271927 0.4605560000000001 0.374996 1.0000\n P P11 1.0 0.463019 0.626533 0.021374 1.0000\n P P12 1.0 0.625458 0.272763 0.21022 1.0000\n O O1 1.0 0.082412 0.9988160000000001 0.093635 1.0000\n O O2 1.0 0.996147 0.154902 0.333123 1.0000\n O O3 1.0 0.8446520000000001 0.917312 0.249641 1.0000\n O O4 1.0 0.582412 0.0011840000000000004 0.906365 1.0000\n O O5 1.0 0.496147 0.8450979999999999 0.666877 1.0000\n O O6 1.0 0.344652 0.082688 0.750359 1.0000\n O O7 1.0 0.916581 0.497197 0.5988520000000002 1.0000\n O O8 1.0 6e-05 0.344525 0.833759 1.0000\n O O9 1.0 0.153166 0.582815 0.7464940000000002 1.0000\n O O10 1.0 0.416581 0.502803 0.401148 1.0000\n O O11 1.0 0.50006 0.655475 0.16624100000000003 1.0000\n O O12 1.0 0.653166 0.4171849999999999 0.253506 1.0000\n O O13 1.0 0.296767 0.054748 0.22225700000000007 1.0000\n O O14 1.0 0.956213 0.020762 0.550578 1.0000\n O O15 1.0 0.9700720000000002 0.700604 0.19297500000000004 1.0000\n O O16 1.0 0.796767 0.9452520000000001 0.777743 1.0000\n O O17 1.0 0.456213 0.979238 0.44942200000000004 1.0000\n O O18 1.0 0.47007200000000005 0.299396 0.807025 1.0000\n O O19 1.0 0.6994340000000001 0.4566200000000001 0.731825 1.0000\n O O20 1.0 0.057265 0.47456800000000005 0.045941 1.0000\n O O21 1.0 0.017084 0.798744 0.709351 1.0000\n O O22 1.0 0.199434 0.54338 0.268175 1.0000\n O O23 1.0 0.557265 0.525432 0.954059 1.0000\n O O24 1.0 0.517084 0.20125599999999996 0.29064900000000005 1.0000\n O O25 1.0 0.244211 0.8143490000000001 0.16267400000000004 1.0000\n O O26 1.0 0.186756 0.083164 0.48608900000000005 1.0000\n O O27 1.0 0.9160190000000001 0.754635 0.4332440000000001 1.0000\n O O28 1.0 0.744211 0.185651 0.837326 1.0000\n O O29 1.0 0.686756 0.916836 0.513911 1.0000\n O O30 1.0 0.416019 0.24536499999999997 0.566756 1.0000\n O O31 1.0 0.766768 0.685934 0.675474 1.0000\n O O32 1.0 0.818906 0.42651399999999995 0.98938 1.0000\n O O33 1.0 0.075125 0.730114 0.936863 1.0000\n O O34 1.0 0.266768 0.314066 0.32452600000000004 1.0000\n O O35 1.0 0.318906 0.573486 0.01062 1.0000\n O O36 1.0 0.575125 0.269886 0.063137 1.0000\n O O37 1.0 0.305626 0.99017 0.989734 1.0000\n O O38 1.0 0.018325000000000004 0.258473 0.555243 1.0000\n O O39 1.0 0.738201 0.696652 0.25941000000000003 1.0000\n O O40 1.0 0.805626 0.00983 0.010266 1.0000\n O O41 1.0 0.518325 0.741527 0.444757 1.0000\n O O42 1.0 0.23820100000000002 0.303348 0.7405900000000002 1.0000\n O O43 1.0 0.696045 0.522111 0.49340900000000004 1.0000\n O O44 1.0 0.986758 0.24158800000000002 0.056618 1.0000\n O O45 1.0 0.255668 0.805355 0.774256 1.0000\n O O46 1.0 0.196045 0.47788900000000006 0.506591 1.0000\n O O47 1.0 0.4867580000000001 0.758412 0.943382 1.0000\n O O48 1.0 0.755668 0.194645 0.225744 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6V8P12O48Rf\n_chemical_formula_sum \"Ba6 V8 P12 O48 Rf1\"\n_cell_length_a 10.082441\n_cell_length_b 10.050738\n_cell_length_c 10.07723152\n_cell_angle_alpha 89.82967992\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.800761 0.7035 0.9484350000000001 1.0000\n Ba Ba2 1.0 0.300761 0.2965 0.05156500000000001 1.0000\n Ba Ba3 1.0 0.4243970000000001 0.573416 0.6654960000000001 1.0000\n Ba Ba4 1.0 0.9243970000000001 0.4265840000000001 0.334504 1.0000\n Ba Ba5 1.0 0.5643910000000001 0.9356650000000001 0.19634900000000002 1.0000\n Ba Ba6 1.0 0.064391 0.064335 0.8036510000000001 1.0000\n V V1 1.0 0.914619 0.085535 0.16509100000000004 1.0000\n V V2 1.0 0.41461900000000007 0.9144650000000001 0.834909 1.0000\n V V3 1.0 0.086733 0.412868 0.6646520000000001 1.0000\n V V4 1.0 0.586733 0.587132 0.33534800000000003 1.0000\n V V5 1.0 0.649493 0.350411 0.8929180000000001 1.0000\n V V6 1.0 0.149493 0.649589 0.107082 1.0000\n V V7 1.0 0.354461 0.14542 0.402554 1.0000\n V V8 1.0 0.8544610000000001 0.8545800000000001 0.597446 1.0000\n P P1 1.0 0.227951 0.961159 0.12143500000000003 1.0000\n P P2 1.0 0.040429 0.126404 0.4776420000000001 1.0000\n P P3 1.0 0.8724820000000001 0.771199 0.288613 1.0000\n P P4 1.0 0.727951 0.038841 0.878565 1.0000\n P P5 1.0 0.540429 0.873596 0.522358 1.0000\n P P6 1.0 0.372482 0.228801 0.7113870000000001 1.0000\n P P7 1.0 0.771927 0.539444 0.625004 1.0000\n P P8 1.0 0.963019 0.373467 0.978626 1.0000\n P P9 1.0 0.125458 0.727237 0.7897800000000003 1.0000\n P P10 1.0 0.271927 0.4605560000000001 0.374996 1.0000\n P P11 1.0 0.463019 0.626533 0.021374 1.0000\n P P12 1.0 0.625458 0.272763 0.21022 1.0000\n O O1 1.0 0.082412 0.9988160000000001 0.093635 1.0000\n O O2 1.0 0.996147 0.154902 0.333123 1.0000\n O O3 1.0 0.8446520000000001 0.917312 0.249641 1.0000\n O O4 1.0 0.582412 0.0011840000000000004 0.906365 1.0000\n O O5 1.0 0.496147 0.8450979999999999 0.666877 1.0000\n O O6 1.0 0.344652 0.082688 0.750359 1.0000\n O O7 1.0 0.916581 0.497197 0.5988520000000002 1.0000\n O O8 1.0 6e-05 0.344525 0.833759 1.0000\n O O9 1.0 0.153166 0.582815 0.7464940000000002 1.0000\n O O10 1.0 0.416581 0.502803 0.401148 1.0000\n O O11 1.0 0.50006 0.655475 0.16624100000000003 1.0000\n O O12 1.0 0.653166 0.4171849999999999 0.253506 1.0000\n O O13 1.0 0.296767 0.054748 0.22225700000000007 1.0000\n O O14 1.0 0.956213 0.020762 0.550578 1.0000\n O O15 1.0 0.9700720000000002 0.700604 0.19297500000000004 1.0000\n O O16 1.0 0.796767 0.9452520000000001 0.777743 1.0000\n O O17 1.0 0.456213 0.979238 0.44942200000000004 1.0000\n O O18 1.0 0.47007200000000005 0.299396 0.807025 1.0000\n O O19 1.0 0.6994340000000001 0.4566200000000001 0.731825 1.0000\n O O20 1.0 0.057265 0.47456800000000005 0.045941 1.0000\n O O21 1.0 0.017084 0.798744 0.709351 1.0000\n O O22 1.0 0.199434 0.54338 0.268175 1.0000\n O O23 1.0 0.557265 0.525432 0.954059 1.0000\n O O24 1.0 0.517084 0.20125599999999996 0.29064900000000005 1.0000\n O O25 1.0 0.244211 0.8143490000000001 0.16267400000000004 1.0000\n O O26 1.0 0.186756 0.083164 0.48608900000000005 1.0000\n O O27 1.0 0.9160190000000001 0.754635 0.4332440000000001 1.0000\n O O28 1.0 0.744211 0.185651 0.837326 1.0000\n O O29 1.0 0.686756 0.916836 0.513911 1.0000\n O O30 1.0 0.416019 0.24536499999999997 0.566756 1.0000\n O O31 1.0 0.766768 0.685934 0.675474 1.0000\n O O32 1.0 0.818906 0.42651399999999995 0.98938 1.0000\n O O33 1.0 0.075125 0.730114 0.936863 1.0000\n O O34 1.0 0.266768 0.314066 0.32452600000000004 1.0000\n O O35 1.0 0.318906 0.573486 0.01062 1.0000\n O O36 1.0 0.575125 0.269886 0.063137 1.0000\n O O37 1.0 0.305626 0.99017 0.989734 1.0000\n O O38 1.0 0.018325000000000004 0.258473 0.555243 1.0000\n O O39 1.0 0.738201 0.696652 0.25941000000000003 1.0000\n O O40 1.0 0.805626 0.00983 0.010266 1.0000\n O O41 1.0 0.518325 0.741527 0.444757 1.0000\n O O42 1.0 0.23820100000000002 0.303348 0.7405900000000002 1.0000\n O O43 1.0 0.696045 0.522111 0.49340900000000004 1.0000\n O O44 1.0 0.986758 0.24158800000000002 0.056618 1.0000\n O O45 1.0 0.255668 0.805355 0.774256 1.0000\n O O46 1.0 0.196045 0.47788900000000006 0.506591 1.0000\n O O47 1.0 0.4867580000000001 0.758412 0.943382 1.0000\n O O48 1.0 0.755668 0.194645 0.225744 1.0000\n Rf Rf1 1.0 0.8768022599999999 0.541675465 0.5231564340000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0e0413f8-23f1-48cf-b662-7ca6d5527939", "mp_id": "mp-28092", "action_prompt": "Insert a Eu atom in the line between atoms at indices 75 and 77, and the inserted atom must be 10.22 angstrom from atom at 75 in the cif file.", "input": "data_image0\n_chemical_formula_structural B40H52O2\n_chemical_formula_sum \"B40 H52 O2\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural B40H52O2Eu\n_chemical_formula_sum \"B40 H52 O2 Eu1\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n Eu Eu1 1.0 0.45948228399999963 0.8691550400000003 0.7783288500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19c6aa68-8f73-49dd-910a-4e0e27ca9ee7", "mp_id": "mp-727103", "action_prompt": "Insert a Mc atom in the line between atoms at indices 8 and 21, and the inserted atom must be 3.08 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2CuC6O16\n_chemical_formula_sum \"Ba2 Cu1 C6 O16\"\n_cell_length_a 6.775689\n_cell_length_b 7.7992645000000005\n_cell_length_c 9.83479338\n_cell_angle_alpha 70.13118492\n_cell_angle_beta 82.35314984\n_cell_angle_gamma 83.34399386000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.262797 0.501157 0.347687 1.0000\n Ba Ba2 1.0 0.7372029999999997 0.49884300000000026 0.652313 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.12057600000000002 0.9092029999999999 0.3902210000000001 1.0000\n C C2 1.0 0.879424 0.090797 0.609779 1.0000\n C C3 1.0 0.20361699999999988 0.8868040000000006 0.889676 1.0000\n C C4 1.0 0.7963829999999998 0.113196 0.11032400000000002 1.0000\n C C5 1.0 0.698572 0.637997 0.305646 1.0000\n C C6 1.0 0.301428 0.362003 0.694354 1.0000\n O O1 1.0 0.21237200000000003 0.9992640000000002 0.286415 1.0000\n O O2 1.0 0.787628 0.0007359999999999873 0.713585 1.0000\n O O3 1.0 0.032294 0.812735 0.49467 1.0000\n O O4 1.0 0.967706 0.187265 0.50533 1.0000\n O O5 1.0 0.20267100000000002 0.82068 0.016288 1.0000\n O O6 1.0 0.797329 0.17931999999999998 0.983712 1.0000\n O O7 1.0 0.20368 0.953078 0.763037 1.0000\n O O8 1.0 0.79632 0.046921999999999985 0.23696300000000003 1.0000\n O O9 1.0 0.877794 0.58643 0.343817 1.0000\n O O10 1.0 0.12220600000000002 0.41356999999999994 0.656183 1.0000\n O O11 1.0 0.6531069999999998 0.6414030000000003 0.182867 1.0000\n O O12 1.0 0.3468939999999999 0.358597 0.817133 1.0000\n O O13 1.0 0.6437529999999998 0.627849 0.8544530000000001 1.0000\n O O14 1.0 0.356247 0.372151 0.145547 1.0000\n O O15 1.0 0.561236 0.679365 0.398228 1.0000\n O O16 1.0 0.4387639999999999 0.32063500000000006 0.601772 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2CuC6O16Mc\n_chemical_formula_sum \"Ba2 Cu1 C6 O16 Mc1\"\n_cell_length_a 6.775689\n_cell_length_b 7.7992645000000005\n_cell_length_c 9.83479338\n_cell_angle_alpha 70.13118492\n_cell_angle_beta 82.35314984\n_cell_angle_gamma 83.34399386000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.262797 0.501157 0.347687 1.0000\n Ba Ba2 1.0 0.7372029999999997 0.49884300000000026 0.652313 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.12057600000000002 0.9092029999999999 0.3902210000000001 1.0000\n C C2 1.0 0.879424 0.090797 0.609779 1.0000\n C C3 1.0 0.20361699999999988 0.8868040000000006 0.889676 1.0000\n C C4 1.0 0.7963829999999998 0.113196 0.11032400000000002 1.0000\n C C5 1.0 0.698572 0.637997 0.305646 1.0000\n C C6 1.0 0.301428 0.362003 0.694354 1.0000\n O O1 1.0 0.21237200000000003 0.9992640000000002 0.286415 1.0000\n O O2 1.0 0.787628 0.0007359999999999873 0.713585 1.0000\n O O3 1.0 0.032294 0.812735 0.49467 1.0000\n O O4 1.0 0.967706 0.187265 0.50533 1.0000\n O O5 1.0 0.20267100000000002 0.82068 0.016288 1.0000\n O O6 1.0 0.797329 0.17931999999999998 0.983712 1.0000\n O O7 1.0 0.20368 0.953078 0.763037 1.0000\n O O8 1.0 0.79632 0.046921999999999985 0.23696300000000003 1.0000\n O O9 1.0 0.877794 0.58643 0.343817 1.0000\n O O10 1.0 0.12220600000000002 0.41356999999999994 0.656183 1.0000\n O O11 1.0 0.6531069999999998 0.6414030000000003 0.182867 1.0000\n O O12 1.0 0.3468939999999999 0.358597 0.817133 1.0000\n O O13 1.0 0.6437529999999998 0.627849 0.8544530000000001 1.0000\n O O14 1.0 0.356247 0.372151 0.145547 1.0000\n O O15 1.0 0.561236 0.679365 0.398228 1.0000\n O O16 1.0 0.4387639999999999 0.32063500000000006 0.601772 1.0000\n Mc Mc1 1.0 0.561595 0.56404596 0.8160292400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26617778-2e1b-4645-86ce-373a6448e8a2", "mp_id": "mp-1245016", "action_prompt": "Insert a O atom in the line between atoms at indices 24 and 32, and the inserted atom must be 1.29 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr24Fe8O48\n_chemical_formula_sum \"Cr24 Fe8 O48\"\n_cell_length_a 10.06045022\n_cell_length_b 9.24392109\n_cell_length_c 10.80210828\n_cell_angle_alpha 89.0298009\n_cell_angle_beta 81.14865852000001\n_cell_angle_gamma 91.44994278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.308686 0.751723 0.48739499999999997 1.0000\n Cr Cr2 1.0 0.021075 0.894907 0.066301 1.0000\n Cr Cr3 1.0 0.030551 0.678023 0.29049 1.0000\n Cr Cr4 1.0 0.646522 0.349832 0.072579 1.0000\n Cr Cr5 1.0 0.740949 0.341405 0.314326 1.0000\n Cr Cr6 1.0 0.3198 0.611945 0.276654 1.0000\n Cr Cr7 1.0 0.04049900000000001 0.998023 0.561375 1.0000\n Cr Cr8 1.0 0.576227 0.737957 0.022303 1.0000\n Cr Cr9 1.0 0.11022399999999999 0.330716 0.346445 1.0000\n Cr Cr10 1.0 0.22766099999999997 0.9820939999999999 0.331175 1.0000\n Cr Cr11 1.0 0.9573749999999999 0.21819800000000003 0.062844 1.0000\n Cr Cr12 1.0 0.8274499999999998 0.768045 0.780617 1.0000\n Cr Cr13 1.0 0.524587 0.512185 0.80633 1.0000\n Cr Cr14 1.0 0.538884 0.837926 0.762902 1.0000\n Cr Cr15 1.0 0.834632 0.494535 0.54369 1.0000\n Cr Cr16 1.0 0.5145640000000001 0.273576 0.674796 1.0000\n Cr Cr17 1.0 0.9305339999999999 0.391104 0.81679 1.0000\n Cr Cr18 1.0 0.729648 0.035309 0.9526779999999999 1.0000\n Cr Cr19 1.0 0.3102299999999999 0.072429 0.637664 1.0000\n Cr Cr20 1.0 0.751352 0.81701 0.481464 1.0000\n Cr Cr21 1.0 0.944675 0.065722 0.310641 1.0000\n Cr Cr22 1.0 0.012083000000000026 0.026451000000000006 0.8295919999999999 1.0000\n Cr Cr23 1.0 0.239363 0.461936 0.611872 1.0000\n Cr Cr24 1.0 0.3941430000000001 0.31162 0.372368 1.0000\n Fe Fe1 1.0 0.224524 0.341777 0.896622 1.0000\n Fe Fe2 1.0 0.8748149999999999 0.551038 0.02514 1.0000\n Fe Fe3 1.0 0.5242019999999998 0.991971 0.268091 1.0000\n Fe Fe4 1.0 0.116356 0.718369 0.787738 1.0000\n Fe Fe5 1.0 0.547519 0.558442 0.542216 1.0000\n Fe Fe6 1.0 0.294054 0.674812 0.01158 1.0000\n Fe Fe7 1.0 0.298391 0.9939419999999999 0.900149 1.0000\n Fe Fe8 1.0 0.7632649999999999 0.801344 0.202496 1.0000\n O O1 1.0 0.133587 0.392223 0.748179 1.0000\n O O2 1.0 0.168433 0.660368 0.410368 1.0000\n O O3 1.0 0.021780000000000015 0.399602 0.976028 1.0000\n O O4 1.0 0.7535749999999999 0.431146 0.923301 1.0000\n O O5 1.0 0.444458 0.183355 0.540386 1.0000\n O O6 1.0 0.995951 0.873218 0.709991 1.0000\n O O7 1.0 0.347167 0.506381 0.921317 1.0000\n O O8 1.0 0.16958600000000001 0.806834 0.9441479999999999 1.0000\n O O9 1.0 0.8332280000000001 0.684501 0.604856 1.0000\n O O10 1.0 0.22260899999999997 0.335531 0.489627 1.0000\n O O11 1.0 0.655417 0.42872 0.665619 1.0000\n O O12 1.0 0.44264099999999995 0.637366 0.11247099999999999 1.0000\n O O13 1.0 0.232344 0.9459769999999998 0.511933 1.0000\n O O14 1.0 0.630137 0.902656 0.094528 1.0000\n O O15 1.0 0.40418799999999994 0.562271 0.43824199999999996 1.0000\n O O16 1.0 0.130854 0.109216 0.682216 1.0000\n O O17 1.0 0.042131 0.22644 0.209785 1.0000\n O O18 1.0 0.918064 0.385875 0.639597 1.0000\n O O19 1.0 0.659639 0.8905379999999999 0.346369 1.0000\n O O20 1.0 0.8839899999999999 0.8898689999999999 0.933095 1.0000\n O O21 1.0 0.9713669999999999 0.477667 0.37484999999999996 1.0000\n O O22 1.0 0.377433 0.9162279999999999 0.705829 1.0000\n O O23 1.0 0.701696 0.47309300000000004 0.43529399999999996 1.0000\n O O24 1.0 0.37052 0.122535 0.300529 1.0000\n O O25 1.0 0.285821 0.404184 0.262172 1.0000\n O O26 1.0 0.58837 0.770158 0.587745 1.0000\n O O27 1.0 0.636448 0.684922 0.8514009999999999 1.0000\n O O28 1.0 0.24327 0.658415 0.647497 1.0000\n O O29 1.0 0.5744489999999999 0.320143 0.261231 1.0000\n O O30 1.0 0.789493 0.182726 0.37544400000000006 1.0000\n O O31 1.0 0.942039 0.705635 0.129414 1.0000\n O O32 1.0 0.08505499999999998 0.119563 0.4110019999999999 1.0000\n O O33 1.0 0.813807 0.357095 0.141912 1.0000\n O O34 1.0 0.7017749999999999 0.633414 0.10616799999999998 1.0000\n O O35 1.0 0.080333 0.9039889999999999 0.24193699999999999 1.0000\n O O36 1.0 0.88205 0.956661 0.485854 1.0000\n O O37 1.0 0.35986700000000005 0.176875 0.78948 1.0000\n O O38 1.0 0.87233 0.013587 0.151433 1.0000\n O O39 1.0 0.18635699999999997 0.636254 0.166975 1.0000\n O O40 1.0 0.840306 0.719649 0.35317499999999996 1.0000\n O O41 1.0 0.435394 0.837614 0.936699 1.0000\n O O42 1.0 0.602289 0.175639 0.010356 1.0000\n O O43 1.0 0.36573599999999995 0.828849 0.310931 1.0000\n O O44 1.0 0.4100150000000001 0.44198499999999996 0.672116 1.0000\n O O45 1.0 0.938011 0.612345 0.84112 1.0000\n O O46 1.0 0.888004 0.176399 0.887387 1.0000\n O O47 1.0 0.10642699999999998 0.086723 0.9715649999999999 1.0000\n O O48 1.0 0.6979299999999998 0.949395 0.789422 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr24Fe8O49\n_chemical_formula_sum \"Cr24 Fe8 O49\"\n_cell_length_a 10.06045022\n_cell_length_b 9.24392109\n_cell_length_c 10.80210828\n_cell_angle_alpha 89.0298009\n_cell_angle_beta 81.14865852000001\n_cell_angle_gamma 91.44994278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.308686 0.751723 0.48739499999999997 1.0000\n Cr Cr2 1.0 0.021075 0.894907 0.066301 1.0000\n Cr Cr3 1.0 0.030551 0.678023 0.29049 1.0000\n Cr Cr4 1.0 0.646522 0.349832 0.072579 1.0000\n Cr Cr5 1.0 0.740949 0.341405 0.314326 1.0000\n Cr Cr6 1.0 0.3198 0.611945 0.276654 1.0000\n Cr Cr7 1.0 0.04049900000000001 0.998023 0.561375 1.0000\n Cr Cr8 1.0 0.576227 0.737957 0.022303 1.0000\n Cr Cr9 1.0 0.11022399999999999 0.330716 0.346445 1.0000\n Cr Cr10 1.0 0.22766099999999997 0.9820939999999999 0.331175 1.0000\n Cr Cr11 1.0 0.9573749999999999 0.21819800000000003 0.062844 1.0000\n Cr Cr12 1.0 0.8274499999999998 0.768045 0.780617 1.0000\n Cr Cr13 1.0 0.524587 0.512185 0.80633 1.0000\n Cr Cr14 1.0 0.538884 0.837926 0.762902 1.0000\n Cr Cr15 1.0 0.834632 0.494535 0.54369 1.0000\n Cr Cr16 1.0 0.5145640000000001 0.273576 0.674796 1.0000\n Cr Cr17 1.0 0.9305339999999999 0.391104 0.81679 1.0000\n Cr Cr18 1.0 0.729648 0.035309 0.9526779999999999 1.0000\n Cr Cr19 1.0 0.3102299999999999 0.072429 0.637664 1.0000\n Cr Cr20 1.0 0.751352 0.81701 0.481464 1.0000\n Cr Cr21 1.0 0.944675 0.065722 0.310641 1.0000\n Cr Cr22 1.0 0.012083000000000026 0.026451000000000006 0.8295919999999999 1.0000\n Cr Cr23 1.0 0.239363 0.461936 0.611872 1.0000\n Cr Cr24 1.0 0.3941430000000001 0.31162 0.372368 1.0000\n Fe Fe1 1.0 0.224524 0.341777 0.896622 1.0000\n Fe Fe2 1.0 0.8748149999999999 0.551038 0.02514 1.0000\n Fe Fe3 1.0 0.5242019999999998 0.991971 0.268091 1.0000\n Fe Fe4 1.0 0.116356 0.718369 0.787738 1.0000\n Fe Fe5 1.0 0.547519 0.558442 0.542216 1.0000\n Fe Fe6 1.0 0.294054 0.674812 0.01158 1.0000\n Fe Fe7 1.0 0.298391 0.9939419999999999 0.900149 1.0000\n Fe Fe8 1.0 0.7632649999999999 0.801344 0.202496 1.0000\n O O1 1.0 0.133587 0.392223 0.748179 1.0000\n O O2 1.0 0.168433 0.660368 0.410368 1.0000\n O O3 1.0 0.021780000000000015 0.399602 0.976028 1.0000\n O O4 1.0 0.7535749999999999 0.431146 0.923301 1.0000\n O O5 1.0 0.444458 0.183355 0.540386 1.0000\n O O6 1.0 0.995951 0.873218 0.709991 1.0000\n O O7 1.0 0.347167 0.506381 0.921317 1.0000\n O O8 1.0 0.16958600000000001 0.806834 0.9441479999999999 1.0000\n O O9 1.0 0.8332280000000001 0.684501 0.604856 1.0000\n O O10 1.0 0.22260899999999997 0.335531 0.489627 1.0000\n O O11 1.0 0.655417 0.42872 0.665619 1.0000\n O O12 1.0 0.44264099999999995 0.637366 0.11247099999999999 1.0000\n O O13 1.0 0.232344 0.9459769999999998 0.511933 1.0000\n O O14 1.0 0.630137 0.902656 0.094528 1.0000\n O O15 1.0 0.40418799999999994 0.562271 0.43824199999999996 1.0000\n O O16 1.0 0.130854 0.109216 0.682216 1.0000\n O O17 1.0 0.042131 0.22644 0.209785 1.0000\n O O18 1.0 0.918064 0.385875 0.639597 1.0000\n O O19 1.0 0.659639 0.8905379999999999 0.346369 1.0000\n O O20 1.0 0.8839899999999999 0.8898689999999999 0.933095 1.0000\n O O21 1.0 0.9713669999999999 0.477667 0.37484999999999996 1.0000\n O O22 1.0 0.377433 0.9162279999999999 0.705829 1.0000\n O O23 1.0 0.701696 0.47309300000000004 0.43529399999999996 1.0000\n O O24 1.0 0.37052 0.122535 0.300529 1.0000\n O O25 1.0 0.285821 0.404184 0.262172 1.0000\n O O26 1.0 0.58837 0.770158 0.587745 1.0000\n O O27 1.0 0.636448 0.684922 0.8514009999999999 1.0000\n O O28 1.0 0.24327 0.658415 0.647497 1.0000\n O O29 1.0 0.5744489999999999 0.320143 0.261231 1.0000\n O O30 1.0 0.789493 0.182726 0.37544400000000006 1.0000\n O O31 1.0 0.942039 0.705635 0.129414 1.0000\n O O32 1.0 0.08505499999999998 0.119563 0.4110019999999999 1.0000\n O O33 1.0 0.813807 0.357095 0.141912 1.0000\n O O34 1.0 0.7017749999999999 0.633414 0.10616799999999998 1.0000\n O O35 1.0 0.080333 0.9039889999999999 0.24193699999999999 1.0000\n O O36 1.0 0.88205 0.956661 0.485854 1.0000\n O O37 1.0 0.35986700000000005 0.176875 0.78948 1.0000\n O O38 1.0 0.87233 0.013587 0.151433 1.0000\n O O39 1.0 0.18635699999999997 0.636254 0.166975 1.0000\n O O40 1.0 0.840306 0.719649 0.35317499999999996 1.0000\n O O41 1.0 0.435394 0.837614 0.936699 1.0000\n O O42 1.0 0.602289 0.175639 0.010356 1.0000\n O O43 1.0 0.36573599999999995 0.828849 0.310931 1.0000\n O O44 1.0 0.4100150000000001 0.44198499999999996 0.672116 1.0000\n O O45 1.0 0.938011 0.612345 0.84112 1.0000\n O O46 1.0 0.888004 0.176399 0.887387 1.0000\n O O47 1.0 0.10642699999999998 0.086723 0.9715649999999999 1.0000\n O O48 1.0 0.6979299999999998 0.949395 0.789422 1.0000\n O O49 1.0 0.16659713099999998 0.37391110199999994 0.8020638090000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2da6c8a2-e5e9-49c0-8e44-b8436a435031", "mp_id": "mp-1104301", "action_prompt": "Insert a Ti atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Pb2Cl8\n_chemical_formula_sum \"K3 Pb2 Cl8\"\n_cell_length_a 8.690223\n_cell_length_b 8.99889746\n_cell_length_c 9.01920649\n_cell_angle_alpha 61.515895809999996\n_cell_angle_beta 61.3617369\n_cell_angle_gamma 61.98674132000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n K K2 1.0 1.5330649507500417e-16 0.49999999999999994 0.49999999999999994 1.0000\n K K3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.2703719999999999 0.2323599999999999 0.7087040000000003 1.0000\n Cl Cl2 1.0 0.7296279999999998 0.7676400000000003 0.2912960000000001 1.0000\n Cl Cl3 1.0 0.2067669999999999 0.7834080000000003 0.294989 1.0000\n Cl Cl4 1.0 0.7932329999999999 0.21659200000000015 0.705011 1.0000\n Cl Cl5 1.0 0.7639189999999998 0.20819 0.292156 1.0000\n Cl Cl6 1.0 0.23608100000000007 0.7918099999999999 0.707844 1.0000\n Cl Cl7 1.0 0.23576699999999998 0.20089100000000013 0.296816 1.0000\n Cl Cl8 1.0 0.7642329999999999 0.799109 0.7031840000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Pb2Cl8Ti\n_chemical_formula_sum \"K3 Pb2 Cl8 Ti1\"\n_cell_length_a 8.690223\n_cell_length_b 8.99889746\n_cell_length_c 9.01920649\n_cell_angle_alpha 61.515895809999996\n_cell_angle_beta 61.3617369\n_cell_angle_gamma 61.98674132000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n K K2 1.0 1.5330649507500417e-16 0.49999999999999994 0.49999999999999994 1.0000\n K K3 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Pb Pb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.2703719999999999 0.2323599999999999 0.7087040000000003 1.0000\n Cl Cl2 1.0 0.7296279999999998 0.7676400000000003 0.2912960000000001 1.0000\n Cl Cl3 1.0 0.2067669999999999 0.7834080000000003 0.294989 1.0000\n Cl Cl4 1.0 0.7932329999999999 0.21659200000000015 0.705011 1.0000\n Cl Cl5 1.0 0.7639189999999998 0.20819 0.292156 1.0000\n Cl Cl6 1.0 0.23608100000000007 0.7918099999999999 0.707844 1.0000\n Cl Cl7 1.0 0.23576699999999998 0.20089100000000013 0.296816 1.0000\n Cl Cl8 1.0 0.7642329999999999 0.799109 0.7031840000000003 1.0000\n Ti Ti1 1.0 0.21378100399999986 0.22491852000000004 0.438849728 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f302b2d-f64f-43ff-8dbb-69ec24e543d7", "mp_id": "mp-1199395", "action_prompt": "Insert a Bk atom in the line between atoms at indices 30 and 15, and the inserted atom must be 2.82 angstrom from atom at 30 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4O12F20\n_chemical_formula_sum \"Zr4 O12 F20\"\n_cell_length_a 16.97047429\n_cell_length_b 16.53675226\n_cell_length_c 6.08330734\n_cell_angle_alpha 83.58662603000002\n_cell_angle_beta 75.54508631\n_cell_angle_gamma 20.868287659999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.813494 0.18363500000000002 0.81572 1.0000\n Zr Zr2 1.0 0.18714999999999996 0.8157200000000001 0.183635 1.0000\n Zr Zr3 1.0 0.06636499999999998 0.436506 0.06285 1.0000\n Zr Zr4 1.0 0.43428000000000033 0.06285000000000002 0.436506 1.0000\n O O1 1.0 0.30830300000000016 0.5417310000000001 0.7235920000000001 1.0000\n O O2 1.0 0.42637399999999975 0.7235920000000002 0.541731 1.0000\n O O3 1.0 0.05075900000000008 0.738502 0.100219 1.0000\n O O4 1.0 0.11051900000000002 0.10021899999999999 0.738502 1.0000\n O O5 1.0 0.156867 0.633325 0.8649790000000002 1.0000\n O O6 1.0 0.34482899999999994 0.864979 0.6333250000000001 1.0000\n O O7 1.0 0.7082689999999998 0.9416970000000001 0.823626 1.0000\n O O8 1.0 0.5264080000000002 0.8236260000000002 0.9416970000000002 1.0000\n O O9 1.0 0.511498 0.199241 0.13948100000000002 1.0000\n O O10 1.0 0.14978100000000003 0.139481 0.19924100000000003 1.0000\n O O11 1.0 0.6166749999999999 0.09313300000000002 0.9051710000000001 1.0000\n O O12 1.0 0.38502100000000006 0.905171 0.09313300000000002 1.0000\n F F1 1.0 0.162736 0.8237710000000001 0.556116 1.0000\n F F2 1.0 0.4573760000000001 0.556116 0.823771 1.0000\n F F3 1.0 0.6998250000000001 0.179971 0.813456 1.0000\n F F4 1.0 0.3067489999999998 0.8134560000000001 0.179971 1.0000\n F F5 1.0 0.8617539999999999 0.265382 0.672008 1.0000\n F F6 1.0 0.200857 0.672008 0.265382 1.0000\n F F7 1.0 0.9652640000000001 0.963116 0.037369 1.0000\n F F8 1.0 0.03425100000000001 0.037369 0.963116 1.0000\n F F9 1.0 0.8374579999999999 0.168607 0.441096 1.0000\n F F10 1.0 0.5528399999999999 0.4410960000000001 0.16860700000000003 1.0000\n F F11 1.0 0.42622899999999986 0.08726400000000008 0.7926240000000002 1.0000\n F F12 1.0 0.6938840000000004 0.792624 0.08726400000000001 1.0000\n F F13 1.0 0.984618 0.38824600000000004 0.049143000000000006 1.0000\n F F14 1.0 0.5779919999999998 0.04914300000000003 0.38824600000000004 1.0000\n F F15 1.0 0.2868839999999999 0.28473600000000004 0.21574900000000002 1.0000\n F F16 1.0 0.21263099999999996 0.21574900000000002 0.28473600000000004 1.0000\n F F17 1.0 0.07002900000000004 0.550175 0.943251 1.0000\n F F18 1.0 0.43654400000000015 0.943251 0.550175 1.0000\n F F19 1.0 0.08139299999999997 0.412542 0.69716 1.0000\n F F20 1.0 0.8089040000000002 0.6971600000000001 0.4125420000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4O12F20Bk\n_chemical_formula_sum \"Zr4 O12 F20 Bk1\"\n_cell_length_a 16.97047429\n_cell_length_b 16.53675226\n_cell_length_c 6.08330734\n_cell_angle_alpha 83.58662603000002\n_cell_angle_beta 75.54508631\n_cell_angle_gamma 20.868287659999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.813494 0.18363500000000002 0.81572 1.0000\n Zr Zr2 1.0 0.18714999999999996 0.8157200000000001 0.183635 1.0000\n Zr Zr3 1.0 0.06636499999999998 0.436506 0.06285 1.0000\n Zr Zr4 1.0 0.43428000000000033 0.06285000000000002 0.436506 1.0000\n O O1 1.0 0.30830300000000016 0.5417310000000001 0.7235920000000001 1.0000\n O O2 1.0 0.42637399999999975 0.7235920000000002 0.541731 1.0000\n O O3 1.0 0.05075900000000008 0.738502 0.100219 1.0000\n O O4 1.0 0.11051900000000002 0.10021899999999999 0.738502 1.0000\n O O5 1.0 0.156867 0.633325 0.8649790000000002 1.0000\n O O6 1.0 0.34482899999999994 0.864979 0.6333250000000001 1.0000\n O O7 1.0 0.7082689999999998 0.9416970000000001 0.823626 1.0000\n O O8 1.0 0.5264080000000002 0.8236260000000002 0.9416970000000002 1.0000\n O O9 1.0 0.511498 0.199241 0.13948100000000002 1.0000\n O O10 1.0 0.14978100000000003 0.139481 0.19924100000000003 1.0000\n O O11 1.0 0.6166749999999999 0.09313300000000002 0.9051710000000001 1.0000\n O O12 1.0 0.38502100000000006 0.905171 0.09313300000000002 1.0000\n F F1 1.0 0.162736 0.8237710000000001 0.556116 1.0000\n F F2 1.0 0.4573760000000001 0.556116 0.823771 1.0000\n F F3 1.0 0.6998250000000001 0.179971 0.813456 1.0000\n F F4 1.0 0.3067489999999998 0.8134560000000001 0.179971 1.0000\n F F5 1.0 0.8617539999999999 0.265382 0.672008 1.0000\n F F6 1.0 0.200857 0.672008 0.265382 1.0000\n F F7 1.0 0.9652640000000001 0.963116 0.037369 1.0000\n F F8 1.0 0.03425100000000001 0.037369 0.963116 1.0000\n F F9 1.0 0.8374579999999999 0.168607 0.441096 1.0000\n F F10 1.0 0.5528399999999999 0.4410960000000001 0.16860700000000003 1.0000\n F F11 1.0 0.42622899999999986 0.08726400000000008 0.7926240000000002 1.0000\n F F12 1.0 0.6938840000000004 0.792624 0.08726400000000001 1.0000\n F F13 1.0 0.984618 0.38824600000000004 0.049143000000000006 1.0000\n F F14 1.0 0.5779919999999998 0.04914300000000003 0.38824600000000004 1.0000\n F F15 1.0 0.2868839999999999 0.28473600000000004 0.21574900000000002 1.0000\n F F16 1.0 0.21263099999999996 0.21574900000000002 0.28473600000000004 1.0000\n F F17 1.0 0.07002900000000004 0.550175 0.943251 1.0000\n F F18 1.0 0.43654400000000015 0.943251 0.550175 1.0000\n F F19 1.0 0.08139299999999997 0.412542 0.69716 1.0000\n F F20 1.0 0.8089040000000002 0.6971600000000001 0.4125420000000001 1.0000\n Bk Bk1 1.0 0.31043688 0.4336404 0.18632116000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f6e15c4-65f2-4f95-9fb1-f82503e09b1d", "mp_id": "mp-33546", "action_prompt": "Insert a Ta atom in the line between atoms at indices 10 and 13, and the inserted atom must be 2.75 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Cu2O8\n_chemical_formula_sum \"Fe4 Cu2 O8\"\n_cell_length_a 6.05119866\n_cell_length_b 6.05119736\n_cell_length_c 5.97388687\n_cell_angle_alpha 119.89748608\n_cell_angle_beta 119.89749192\n_cell_angle_gamma 90.54960672999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.12499999999999992 0.375 0.75 1.0000\n Fe Fe2 1.0 0.006045999999999999 0.9939539999999998 0.0 1.0000\n Fe Fe3 1.0 0.24395399999999998 0.7560459999999999 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.625 0.875 0.25 1.0000\n Cu Cu1 1.0 0.625 0.375 0.75 1.0000\n Cu Cu2 1.0 0.625 0.375 0.25 1.0000\n O O1 1.0 0.3758669999999998 0.1462849999999998 0.7652729999999996 1.0000\n O O2 1.0 0.373788 0.623865 0.765652 1.0000\n O O3 1.0 0.396285 0.125867 0.265273 1.0000\n O O4 1.0 0.37613499999999994 0.626212 0.234348 1.0000\n O O5 1.0 0.876212 0.126135 0.734348 1.0000\n O O6 1.0 0.874133 0.6037149999999999 0.734727 1.0000\n O O7 1.0 0.8738649999999998 0.12378799999999997 0.265652 1.0000\n O O8 1.0 0.853715 0.624133 0.234727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Cu2O8Ta\n_chemical_formula_sum \"Fe4 Cu2 O8 Ta1\"\n_cell_length_a 6.05119866\n_cell_length_b 6.05119736\n_cell_length_c 5.97388687\n_cell_angle_alpha 119.89748608\n_cell_angle_beta 119.89749192\n_cell_angle_gamma 90.54960672999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.12499999999999992 0.375 0.75 1.0000\n Fe Fe2 1.0 0.006045999999999999 0.9939539999999998 0.0 1.0000\n Fe Fe3 1.0 0.24395399999999998 0.7560459999999999 0.4999999999999999 1.0000\n Fe Fe4 1.0 0.625 0.875 0.25 1.0000\n Cu Cu1 1.0 0.625 0.375 0.75 1.0000\n Cu Cu2 1.0 0.625 0.375 0.25 1.0000\n O O1 1.0 0.3758669999999998 0.1462849999999998 0.7652729999999996 1.0000\n O O2 1.0 0.373788 0.623865 0.765652 1.0000\n O O3 1.0 0.396285 0.125867 0.265273 1.0000\n O O4 1.0 0.37613499999999994 0.626212 0.234348 1.0000\n O O5 1.0 0.876212 0.126135 0.734348 1.0000\n O O6 1.0 0.874133 0.6037149999999999 0.734727 1.0000\n O O7 1.0 0.8738649999999998 0.12378799999999997 0.265652 1.0000\n O O8 1.0 0.853715 0.624133 0.234727 1.0000\n Ta Ta1 1.0 0.864198602 0.392065932 0.467550386 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52c12f5e-081b-4a78-a5d8-51a25a3ba6c5", "mp_id": "mp-757949", "action_prompt": "Insert a Ru atom in the line between atoms at indices 26 and 21, and the inserted atom must be 0.58 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8C8O28\n_chemical_formula_sum \"Li4 Fe8 C8 O28\"\n_cell_length_a 5.989784\n_cell_length_b 9.33102\n_cell_length_c 10.445336550000002\n_cell_angle_alpha 64.01902233999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559563 0.24083299999999996 0.49278500000000003 1.0000\n Li Li2 1.0 0.059563 0.2591669999999999 0.5072150000000001 1.0000\n Li Li3 1.0 0.9404370000000002 0.7408329999999999 0.49278500000000003 1.0000\n Li Li4 1.0 0.440437 0.7591669999999999 0.5072150000000001 1.0000\n Fe Fe1 1.0 0.38484000000000007 0.40381400000000006 0.161858 1.0000\n Fe Fe2 1.0 0.419226 0.7907530000000002 0.9882870000000001 1.0000\n Fe Fe3 1.0 0.11516 0.9038140000000001 0.161858 1.0000\n Fe Fe4 1.0 0.08077400000000001 0.2907529999999999 0.9882870000000001 1.0000\n Fe Fe5 1.0 0.9192260000000001 0.709247 0.011713000000000001 1.0000\n Fe Fe6 1.0 0.88484 0.09618599999999987 0.8381420000000003 1.0000\n Fe Fe7 1.0 0.580774 0.20924700000000002 0.011713000000000001 1.0000\n Fe Fe8 1.0 0.61516 0.5961859999999999 0.8381420000000003 1.0000\n C C1 1.0 0.8434260000000001 0.342509 0.22569400000000003 1.0000\n C C2 1.0 0.26031 0.57254 0.332572 1.0000\n C C3 1.0 0.656574 0.8425089999999998 0.22569400000000003 1.0000\n C C4 1.0 0.76031 0.9274599999999997 0.6674280000000002 1.0000\n C C5 1.0 0.23969000000000004 0.07254000000000002 0.332572 1.0000\n C C6 1.0 0.34342600000000006 0.157491 0.7743060000000002 1.0000\n C C7 1.0 0.73969 0.4274599999999999 0.6674280000000002 1.0000\n C C8 1.0 0.156574 0.657491 0.7743060000000002 1.0000\n O O1 1.0 0.623461 0.6057560000000001 0.02143 1.0000\n O O2 1.0 0.016511 0.387626 0.13997700000000002 1.0000\n O O3 1.0 0.305144 0.20092100000000002 0.342387 1.0000\n O O4 1.0 0.289176 0.586401 0.200014 1.0000\n O O5 1.0 0.826951 0.359338 0.339 1.0000\n O O6 1.0 0.8765390000000001 0.105756 0.02143 1.0000\n O O7 1.0 0.483489 0.8876259999999999 0.13997700000000002 1.0000\n O O8 1.0 0.8240550000000002 0.7818439999999999 0.182763 1.0000\n O O9 1.0 0.798048 0.057522000000000004 0.56158 1.0000\n O O10 1.0 0.29804800000000004 0.44247800000000004 0.43842 1.0000\n O O11 1.0 0.194856 0.7009209999999999 0.342387 1.0000\n O O12 1.0 0.324055 0.718156 0.817237 1.0000\n O O13 1.0 0.210824 0.086401 0.200014 1.0000\n O O14 1.0 0.326951 0.140662 0.661 1.0000\n O O15 1.0 0.673049 0.8593380000000002 0.339 1.0000\n O O16 1.0 0.789176 0.913599 0.799986 1.0000\n O O17 1.0 0.675945 0.281844 0.182763 1.0000\n O O18 1.0 0.805144 0.2990790000000001 0.657613 1.0000\n O O19 1.0 0.701952 0.557522 0.56158 1.0000\n O O20 1.0 0.20195200000000002 0.9424779999999999 0.43842 1.0000\n O O21 1.0 0.175945 0.21815600000000002 0.817237 1.0000\n O O22 1.0 0.516511 0.11237399999999996 0.860023 1.0000\n O O23 1.0 0.123461 0.8942439999999998 0.9785700000000002 1.0000\n O O24 1.0 0.17304900000000006 0.6406620000000002 0.661 1.0000\n O O25 1.0 0.710824 0.413599 0.799986 1.0000\n O O26 1.0 0.6948560000000001 0.799079 0.657613 1.0000\n O O27 1.0 0.983489 0.612374 0.860023 1.0000\n O O28 1.0 0.376539 0.394244 0.9785700000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8C8O28Ru\n_chemical_formula_sum \"Li4 Fe8 C8 O28 Ru1\"\n_cell_length_a 5.989784\n_cell_length_b 9.33102\n_cell_length_c 10.445336550000002\n_cell_angle_alpha 64.01902233999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559563 0.24083299999999996 0.49278500000000003 1.0000\n Li Li2 1.0 0.059563 0.2591669999999999 0.5072150000000001 1.0000\n Li Li3 1.0 0.9404370000000002 0.7408329999999999 0.49278500000000003 1.0000\n Li Li4 1.0 0.440437 0.7591669999999999 0.5072150000000001 1.0000\n Fe Fe1 1.0 0.38484000000000007 0.40381400000000006 0.161858 1.0000\n Fe Fe2 1.0 0.419226 0.7907530000000002 0.9882870000000001 1.0000\n Fe Fe3 1.0 0.11516 0.9038140000000001 0.161858 1.0000\n Fe Fe4 1.0 0.08077400000000001 0.2907529999999999 0.9882870000000001 1.0000\n Fe Fe5 1.0 0.9192260000000001 0.709247 0.011713000000000001 1.0000\n Fe Fe6 1.0 0.88484 0.09618599999999987 0.8381420000000003 1.0000\n Fe Fe7 1.0 0.580774 0.20924700000000002 0.011713000000000001 1.0000\n Fe Fe8 1.0 0.61516 0.5961859999999999 0.8381420000000003 1.0000\n C C1 1.0 0.8434260000000001 0.342509 0.22569400000000003 1.0000\n C C2 1.0 0.26031 0.57254 0.332572 1.0000\n C C3 1.0 0.656574 0.8425089999999998 0.22569400000000003 1.0000\n C C4 1.0 0.76031 0.9274599999999997 0.6674280000000002 1.0000\n C C5 1.0 0.23969000000000004 0.07254000000000002 0.332572 1.0000\n C C6 1.0 0.34342600000000006 0.157491 0.7743060000000002 1.0000\n C C7 1.0 0.73969 0.4274599999999999 0.6674280000000002 1.0000\n C C8 1.0 0.156574 0.657491 0.7743060000000002 1.0000\n O O1 1.0 0.623461 0.6057560000000001 0.02143 1.0000\n O O2 1.0 0.016511 0.387626 0.13997700000000002 1.0000\n O O3 1.0 0.305144 0.20092100000000002 0.342387 1.0000\n O O4 1.0 0.289176 0.586401 0.200014 1.0000\n O O5 1.0 0.826951 0.359338 0.339 1.0000\n O O6 1.0 0.8765390000000001 0.105756 0.02143 1.0000\n O O7 1.0 0.483489 0.8876259999999999 0.13997700000000002 1.0000\n O O8 1.0 0.8240550000000002 0.7818439999999999 0.182763 1.0000\n O O9 1.0 0.798048 0.057522000000000004 0.56158 1.0000\n O O10 1.0 0.29804800000000004 0.44247800000000004 0.43842 1.0000\n O O11 1.0 0.194856 0.7009209999999999 0.342387 1.0000\n O O12 1.0 0.324055 0.718156 0.817237 1.0000\n O O13 1.0 0.210824 0.086401 0.200014 1.0000\n O O14 1.0 0.326951 0.140662 0.661 1.0000\n O O15 1.0 0.673049 0.8593380000000002 0.339 1.0000\n O O16 1.0 0.789176 0.913599 0.799986 1.0000\n O O17 1.0 0.675945 0.281844 0.182763 1.0000\n O O18 1.0 0.805144 0.2990790000000001 0.657613 1.0000\n O O19 1.0 0.701952 0.557522 0.56158 1.0000\n O O20 1.0 0.20195200000000002 0.9424779999999999 0.43842 1.0000\n O O21 1.0 0.175945 0.21815600000000002 0.817237 1.0000\n O O22 1.0 0.516511 0.11237399999999996 0.860023 1.0000\n O O23 1.0 0.123461 0.8942439999999998 0.9785700000000002 1.0000\n O O24 1.0 0.17304900000000006 0.6406620000000002 0.661 1.0000\n O O25 1.0 0.710824 0.413599 0.799986 1.0000\n O O26 1.0 0.6948560000000001 0.799079 0.657613 1.0000\n O O27 1.0 0.983489 0.612374 0.860023 1.0000\n O O28 1.0 0.376539 0.394244 0.9785700000000002 1.0000\n Ru Ru1 1.0 0.433989332 0.8346260000000001 0.13997700000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85917abe-348d-4495-9897-9a8a79d84ef7", "mp_id": "mp-2231666", "action_prompt": "Insert a O atom in the line between atoms at indices 3 and 6, and the inserted atom must be 4.78 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiMnV4O12\n_chemical_formula_sum \"Mg1 Ti1 Mn1 V4 O12\"\n_cell_length_a 7.20376509\n_cell_length_b 7.20367883\n_cell_length_c 5.62995181\n_cell_angle_alpha 79.42523223\n_cell_angle_beta 100.57141359\n_cell_angle_gamma 99.07126477999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5669860299999999 0.5669322 0.24986368 1.0000\n Ti Ti1 1.0 0.90116568 0.90113971 0.25001602 1.0000\n Mn Mn1 1.0 0.09050800000000003 0.09050165999999998 0.74999869 1.0000\n V V1 1.0 0.21154274 0.62903842 0.66497404 1.0000\n V V2 1.0 0.37045462999999995 0.86682469 0.12478484999999999 1.0000\n V V3 1.0 0.62904102 0.21159990999999997 0.83504125 1.0000\n V V4 1.0 0.86683932 0.37044651 0.37525547000000004 1.0000\n O O1 1.0 0.06758156999999998 0.80934155 0.6012556 1.0000\n O O2 1.0 0.07511431000000002 0.40385489000000013 0.67727964 1.0000\n O O3 1.0 0.13201582 0.95228962 0.10934682 1.0000\n O O4 1.0 0.34535832 0.65005085 0.43300533 1.0000\n O O5 1.0 0.40388835999999995 0.07512361999999999 0.8227422300000001 1.0000\n O O6 1.0 0.35728882000000006 0.6462126300000001 0.9573704400000002 1.0000\n O O7 1.0 0.65000805 0.34539368 0.06704257 1.0000\n O O8 1.0 0.63321625 0.86511426 0.25984954 1.0000\n O O9 1.0 0.64622768 0.35735985 0.54264616 1.0000\n O O10 1.0 0.80935298 0.06766109 0.89877476 1.0000\n O O11 1.0 0.86522826 0.63319984 0.24008706999999999 1.0000\n O O12 1.0 0.95225514 0.13199002 0.39066782 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiMnV4O13\n_chemical_formula_sum \"Mg1 Ti1 Mn1 V4 O13\"\n_cell_length_a 7.20376509\n_cell_length_b 7.20367883\n_cell_length_c 5.62995181\n_cell_angle_alpha 79.42523223\n_cell_angle_beta 100.57141359\n_cell_angle_gamma 99.07126477999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.5669860299999999 0.5669322 0.24986368 1.0000\n Ti Ti1 1.0 0.90116568 0.90113971 0.25001602 1.0000\n Mn Mn1 1.0 0.09050800000000003 0.09050165999999998 0.74999869 1.0000\n V V1 1.0 0.21154274 0.62903842 0.66497404 1.0000\n V V2 1.0 0.37045462999999995 0.86682469 0.12478484999999999 1.0000\n V V3 1.0 0.62904102 0.21159990999999997 0.83504125 1.0000\n V V4 1.0 0.86683932 0.37044651 0.37525547000000004 1.0000\n O O1 1.0 0.06758156999999998 0.80934155 0.6012556 1.0000\n O O2 1.0 0.07511431000000002 0.40385489000000013 0.67727964 1.0000\n O O3 1.0 0.13201582 0.95228962 0.10934682 1.0000\n O O4 1.0 0.34535832 0.65005085 0.43300533 1.0000\n O O5 1.0 0.40388835999999995 0.07512361999999999 0.8227422300000001 1.0000\n O O6 1.0 0.35728882000000006 0.6462126300000001 0.9573704400000002 1.0000\n O O7 1.0 0.65000805 0.34539368 0.06704257 1.0000\n O O8 1.0 0.63321625 0.86511426 0.25984954 1.0000\n O O9 1.0 0.64622768 0.35735985 0.54264616 1.0000\n O O10 1.0 0.80935298 0.06766109 0.89877476 1.0000\n O O11 1.0 0.86522826 0.63319984 0.24008706999999999 1.0000\n O O12 1.0 0.95225514 0.13199002 0.39066782 1.0000\n O O13 1.0 0.74036708006 0.42035474862999994 0.43117115401000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1b8c08b-04af-423c-a849-9ba4828124f7", "mp_id": "mp-756079", "action_prompt": "Insert a S atom in the line between atoms at indices 3 and 4, and the inserted atom must be 1.61 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2F12\n_chemical_formula_sum \"Li4 Mn2 F12\"\n_cell_length_a 5.04291432\n_cell_length_b 5.04291432\n_cell_length_c 9.003661\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.256151 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.666667 0.333333 0.743849 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.749655 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.250345 1.0000\n F F1 1.0 0.333799 0.969127 0.633589 1.0000\n F F2 1.0 0.365343 0.027867 0.135731 1.0000\n F F3 1.0 0.9721330000000001 0.337476 0.135731 1.0000\n F F4 1.0 0.030873000000000022 0.364672 0.633589 1.0000\n F F5 1.0 0.337476 0.365343 0.864269 1.0000\n F F6 1.0 0.364672 0.333799 0.366411 1.0000\n F F7 1.0 0.635328 0.666201 0.633589 1.0000\n F F8 1.0 0.662524 0.634657 0.135731 1.0000\n F F9 1.0 0.9691270000000001 0.635328 0.366411 1.0000\n F F10 1.0 0.027866999999999975 0.662524 0.864269 1.0000\n F F11 1.0 0.6346570000000001 0.9721330000000001 0.864269 1.0000\n F F12 1.0 0.666201 0.030873 0.366411 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2F12S\n_chemical_formula_sum \"Li4 Mn2 F12 S1\"\n_cell_length_a 5.04291432\n_cell_length_b 5.04291432\n_cell_length_c 9.003661\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000417\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.333333 0.666667 0.256151 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.666667 0.333333 0.743849 1.0000\n Mn Mn1 1.0 0.333333 0.666667 0.749655 1.0000\n Mn Mn2 1.0 0.666667 0.333333 0.250345 1.0000\n F F1 1.0 0.333799 0.969127 0.633589 1.0000\n F F2 1.0 0.365343 0.027867 0.135731 1.0000\n F F3 1.0 0.9721330000000001 0.337476 0.135731 1.0000\n F F4 1.0 0.030873000000000022 0.364672 0.633589 1.0000\n F F5 1.0 0.337476 0.365343 0.864269 1.0000\n F F6 1.0 0.364672 0.333799 0.366411 1.0000\n F F7 1.0 0.635328 0.666201 0.633589 1.0000\n F F8 1.0 0.662524 0.634657 0.135731 1.0000\n F F9 1.0 0.9691270000000001 0.635328 0.366411 1.0000\n F F10 1.0 0.027866999999999975 0.662524 0.864269 1.0000\n F F11 1.0 0.6346570000000001 0.9721330000000001 0.864269 1.0000\n F F12 1.0 0.666201 0.030873 0.366411 1.0000\n S S1 1.0 0.48266663199999993 0.517333368 0.7470539119999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0106b6eb-a778-4508-a45c-3a352bb2892c", "mp_id": "mp-1208402", "action_prompt": "Insert a Ca atom in the line between atoms at indices 1 and 7, and the inserted atom must be 9.26 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Pb2I12\n_chemical_formula_sum \"U2 Pb2 I12\"\n_cell_length_a 7.62870236\n_cell_length_b 7.646974490000001\n_cell_length_c 14.14774958\n_cell_angle_alpha 90.02645336999998\n_cell_angle_beta 89.93478277000001\n_cell_angle_gamma 119.88829596999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.5 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.6673787000000003 0.3347157 0.75014337 1.0000\n Pb Pb2 1.0 0.3326213 0.6652843 0.24985663 1.0000\n I I1 1.0 0.6668691100000004 0.98111993 0.6212401000000003 1.0000\n I I2 1.0 0.3331308900000002 0.01888007 0.3787599 1.0000\n I I3 1.0 0.020321229999999947 0.6863403499999999 0.62092535 1.0000\n I I4 1.0 0.66586203 0.68626164 0.8791745700000002 1.0000\n I I5 1.0 0.9796787700000004 0.31365965 0.3790746500000002 1.0000\n I I6 1.0 0.3341379700000002 0.31373836 0.12082543000000004 1.0000\n I I7 1.0 0.31719301000000016 0.33532718 0.6218788300000003 1.0000\n I I8 1.0 0.018164649999999994 0.3352958 0.8782748100000003 1.0000\n I I9 1.0 0.6828069900000003 0.6646728200000002 0.37812117 1.0000\n I I10 1.0 0.9818353500000003 0.6647042 0.12172519000000004 1.0000\n I I11 1.0 0.3140770800000002 0.98073827 0.87871965 1.0000\n I I12 1.0 0.6859229200000002 0.01926173 0.12128035000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Pb2I12Ca\n_chemical_formula_sum \"U2 Pb2 I12 Ca1\"\n_cell_length_a 7.62870236\n_cell_length_b 7.646974490000001\n_cell_length_c 14.14774958\n_cell_angle_alpha 90.02645336999998\n_cell_angle_beta 89.93478277000001\n_cell_angle_gamma 119.88829596999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.0 0.5 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Pb Pb1 1.0 0.6673787000000003 0.3347157 0.75014337 1.0000\n Pb Pb2 1.0 0.3326213 0.6652843 0.24985663 1.0000\n I I1 1.0 0.6668691100000004 0.98111993 0.6212401000000003 1.0000\n I I2 1.0 0.3331308900000002 0.01888007 0.3787599 1.0000\n I I3 1.0 0.020321229999999947 0.6863403499999999 0.62092535 1.0000\n I I4 1.0 0.66586203 0.68626164 0.8791745700000002 1.0000\n I I5 1.0 0.9796787700000004 0.31365965 0.3790746500000002 1.0000\n I I6 1.0 0.3341379700000002 0.31373836 0.12082543000000004 1.0000\n I I7 1.0 0.31719301000000016 0.33532718 0.6218788300000003 1.0000\n I I8 1.0 0.018164649999999994 0.3352958 0.8782748100000003 1.0000\n I I9 1.0 0.6828069900000003 0.6646728200000002 0.37812117 1.0000\n I I10 1.0 0.9818353500000003 0.6647042 0.12172519000000004 1.0000\n I I11 1.0 0.3140770800000002 0.98073827 0.87871965 1.0000\n I I12 1.0 0.6859229200000002 0.01926173 0.12128035000000004 1.0000\n Ca Ca1 1.0 0.45744721461 0.47146174667999996 0.6039929295900002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5d23dcc-5029-449d-afee-c2640d1dd90a", "mp_id": "mp-13211", "action_prompt": "Insert a Bh atom in the line between atoms at indices 3 and 21, and the inserted atom must be 1.04 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Te4O14\n_chemical_formula_sum \"Ag4 Te4 O14\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Te4O14Bh\n_chemical_formula_sum \"Ag4 Te4 O14 Bh1\"\n_cell_length_a 7.32596274\n_cell_length_b 7.32592416\n_cell_length_c 7.32592584\n_cell_angle_alpha 120.35561923\n_cell_angle_beta 117.89328692000001\n_cell_angle_gamma 91.53610832000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.99999998 0.50000005 0.50000005 1.0000\n Ag Ag2 1.0 0.50000012 0.0 0.50000003 1.0000\n Ag Ag3 1.0 0.9999999700000001 0.49999992000000015 0.9999999500000002 1.0000\n Ag Ag4 1.0 0.9999999699999998 4.0000000004733876e-08 0.50000011 1.0000\n Te Te1 1.0 0.49999997999999996 0.50000005 8.999999999999999e-08 1.0000\n Te Te2 1.0 5.399999999996413e-07 0.99999978 1.2e-06 1.0000\n Te Te3 1.0 0.50000009 0.49999996 0.50000019 1.0000\n Te Te4 1.0 0.49999984 0.0 3.999999999999999e-08 1.0000\n O O1 1.0 0.54767224 0.41849315 0.72522209 1.0000\n O O2 1.0 0.45232565 0.1775499 0.87082344 1.0000\n O O3 1.0 0.8067155 0.081496 0.12916045 1.0000\n O O4 1.0 0.19328009 0.32244849000000003 0.27477401 1.0000\n O O5 1.0 0.45232776999999996 0.58150677 0.27477802 1.0000\n O O6 1.0 0.54767434 0.82245012 0.12917658 1.0000\n O O7 1.0 0.19328441 0.9185040400000003 0.87083979 1.0000\n O O8 1.0 0.80672007 0.67755156 0.72522647 1.0000\n O O9 1.0 0.5892723 0.24999671 0.33927595 1.0000\n O O10 1.0 0.41072771 0.75000334 0.66072415 1.0000\n O O11 1.0 0.19791496 0.41640728 0.78150373 1.0000\n O O12 1.0 0.80208498 0.58359262 0.21849619 1.0000\n O O13 1.0 0.8650808499999999 0.08358639999999999 0.78148677 1.0000\n O O14 1.0 0.13491864 0.91641381 0.21851271 1.0000\n Bh Bh1 1.0 0.017269559759999803 0.11730100255999998 0.4639697228 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68ec5850-38f3-4209-872d-39891197ef98", "mp_id": "mp-29226", "action_prompt": "Insert a La atom in the line between atoms at indices 40 and 11, and the inserted atom must be 4.23 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca9Ga12O27\n_chemical_formula_sum \"Ca9 Ga12 O27\"\n_cell_length_a 11.05868684\n_cell_length_b 11.058686840000002\n_cell_length_c 5.32453866\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.92564392000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.99648114 1.0000\n Ca Ca2 1.0 0.5979135999999999 0.40208639999999995 0.09077545000000001 1.0000\n Ca Ca3 1.0 0.4020864 0.5979136 0.09077545000000001 1.0000\n Ca Ca4 1.0 0.66052229 0.08029592 0.03384515 1.0000\n Ca Ca5 1.0 0.33947770999999993 0.91970408 0.03384515 1.0000\n Ca Ca6 1.0 0.91970408 0.33947771 0.03384515 1.0000\n Ca Ca7 1.0 0.08029591999999997 0.66052229 0.03384515 1.0000\n Ca Ca8 1.0 0.76005609 0.76005609 0.048021470000000004 1.0000\n Ca Ca9 1.0 0.23994391 0.23994391000000004 0.048021470000000004 1.0000\n Ga Ga1 1.0 0.014526249999999994 0.20296682999999996 0.51099411 1.0000\n Ga Ga2 1.0 0.20296683 0.014526249999999997 0.51099411 1.0000\n Ga Ga3 1.0 0.79703317 0.9854737499999999 0.51099411 1.0000\n Ga Ga4 1.0 0.98547375 0.79703317 0.51099411 1.0000\n Ga Ga5 1.0 0.46492351 0.13425731 0.56017981 1.0000\n Ga Ga6 1.0 0.53507649 0.86574269 0.56017981 1.0000\n Ga Ga7 1.0 0.86574269 0.53507649 0.56017981 1.0000\n Ga Ga8 1.0 0.13425731 0.46492351 0.56017981 1.0000\n Ga Ga9 1.0 0.6121026799999999 0.61210268 0.60745548 1.0000\n Ga Ga10 1.0 0.38789732 0.38789732 0.60745548 1.0000\n Ga Ga11 1.0 0.7376314399999999 0.26236856 0.52754177 1.0000\n Ga Ga12 1.0 0.26236856 0.7376314399999999 0.52754177 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.75626903 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.75626903 1.0000\n O O3 1.0 0.24532583 0.41576057 0.77445076 1.0000\n O O4 1.0 0.75467417 0.58423943 0.77445076 1.0000\n O O5 1.0 0.58423943 0.75467417 0.77445076 1.0000\n O O6 1.0 0.41576056999999994 0.24532583 0.77445076 1.0000\n O O7 1.0 0.27172336 0.72827664 0.8645613800000002 1.0000\n O O8 1.0 0.72827664 0.27172336 0.8645613800000002 1.0000\n O O9 1.0 0.97645948 0.7967148299999999 0.8468636100000001 1.0000\n O O10 1.0 0.02354052 0.20328517 0.8468636100000001 1.0000\n O O11 1.0 0.20328517 0.02354052 0.8468636100000001 1.0000\n O O12 1.0 0.79671483 0.97645948 0.8468636100000001 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999999 0.77585132 1.0000\n O O14 1.0 0.06767905 0.34631324 0.33651489000000007 1.0000\n O O15 1.0 0.9323209499999999 0.65368676 0.33651489000000007 1.0000\n O O16 1.0 0.65368676 0.9323209499999999 0.33651489000000007 1.0000\n O O17 1.0 0.34631324 0.06767905 0.33651489000000007 1.0000\n O O18 1.0 0.15424863999999996 0.84575136 0.39951777 1.0000\n O O19 1.0 0.8457513599999998 0.15424864 0.39951777 1.0000\n O O20 1.0 0.20419306 0.59467479 0.35924014 1.0000\n O O21 1.0 0.7958069399999997 0.40532521 0.35924014 1.0000\n O O22 1.0 0.6088566699999999 0.60885667 0.26790175000000005 1.0000\n O O23 1.0 0.39114333 0.39114333 0.26790175000000005 1.0000\n O O24 1.0 0.89789792 0.8978979199999999 0.33915272 1.0000\n O O25 1.0 0.10210208 0.10210208 0.33915272 1.0000\n O O26 1.0 0.59467479 0.20419305999999998 0.35924014 1.0000\n O O27 1.0 0.4053252099999999 0.79580694 0.35924014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca9Ga12O27La\n_chemical_formula_sum \"Ca9 Ga12 O27 La1\"\n_cell_length_a 11.05868684\n_cell_length_b 11.058686840000002\n_cell_length_c 5.32453866\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.92564392000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.99648114 1.0000\n Ca Ca2 1.0 0.5979135999999999 0.40208639999999995 0.09077545000000001 1.0000\n Ca Ca3 1.0 0.4020864 0.5979136 0.09077545000000001 1.0000\n Ca Ca4 1.0 0.66052229 0.08029592 0.03384515 1.0000\n Ca Ca5 1.0 0.33947770999999993 0.91970408 0.03384515 1.0000\n Ca Ca6 1.0 0.91970408 0.33947771 0.03384515 1.0000\n Ca Ca7 1.0 0.08029591999999997 0.66052229 0.03384515 1.0000\n Ca Ca8 1.0 0.76005609 0.76005609 0.048021470000000004 1.0000\n Ca Ca9 1.0 0.23994391 0.23994391000000004 0.048021470000000004 1.0000\n Ga Ga1 1.0 0.014526249999999994 0.20296682999999996 0.51099411 1.0000\n Ga Ga2 1.0 0.20296683 0.014526249999999997 0.51099411 1.0000\n Ga Ga3 1.0 0.79703317 0.9854737499999999 0.51099411 1.0000\n Ga Ga4 1.0 0.98547375 0.79703317 0.51099411 1.0000\n Ga Ga5 1.0 0.46492351 0.13425731 0.56017981 1.0000\n Ga Ga6 1.0 0.53507649 0.86574269 0.56017981 1.0000\n Ga Ga7 1.0 0.86574269 0.53507649 0.56017981 1.0000\n Ga Ga8 1.0 0.13425731 0.46492351 0.56017981 1.0000\n Ga Ga9 1.0 0.6121026799999999 0.61210268 0.60745548 1.0000\n Ga Ga10 1.0 0.38789732 0.38789732 0.60745548 1.0000\n Ga Ga11 1.0 0.7376314399999999 0.26236856 0.52754177 1.0000\n Ga Ga12 1.0 0.26236856 0.7376314399999999 0.52754177 1.0000\n O O1 1.0 0.0 0.4999999999999999 0.75626903 1.0000\n O O2 1.0 0.4999999999999999 0.0 0.75626903 1.0000\n O O3 1.0 0.24532583 0.41576057 0.77445076 1.0000\n O O4 1.0 0.75467417 0.58423943 0.77445076 1.0000\n O O5 1.0 0.58423943 0.75467417 0.77445076 1.0000\n O O6 1.0 0.41576056999999994 0.24532583 0.77445076 1.0000\n O O7 1.0 0.27172336 0.72827664 0.8645613800000002 1.0000\n O O8 1.0 0.72827664 0.27172336 0.8645613800000002 1.0000\n O O9 1.0 0.97645948 0.7967148299999999 0.8468636100000001 1.0000\n O O10 1.0 0.02354052 0.20328517 0.8468636100000001 1.0000\n O O11 1.0 0.20328517 0.02354052 0.8468636100000001 1.0000\n O O12 1.0 0.79671483 0.97645948 0.8468636100000001 1.0000\n O O13 1.0 0.4999999999999999 0.4999999999999999 0.77585132 1.0000\n O O14 1.0 0.06767905 0.34631324 0.33651489000000007 1.0000\n O O15 1.0 0.9323209499999999 0.65368676 0.33651489000000007 1.0000\n O O16 1.0 0.65368676 0.9323209499999999 0.33651489000000007 1.0000\n O O17 1.0 0.34631324 0.06767905 0.33651489000000007 1.0000\n O O18 1.0 0.15424863999999996 0.84575136 0.39951777 1.0000\n O O19 1.0 0.8457513599999998 0.15424864 0.39951777 1.0000\n O O20 1.0 0.20419306 0.59467479 0.35924014 1.0000\n O O21 1.0 0.7958069399999997 0.40532521 0.35924014 1.0000\n O O22 1.0 0.6088566699999999 0.60885667 0.26790175000000005 1.0000\n O O23 1.0 0.39114333 0.39114333 0.26790175000000005 1.0000\n O O24 1.0 0.89789792 0.8978979199999999 0.33915272 1.0000\n O O25 1.0 0.10210208 0.10210208 0.33915272 1.0000\n O O26 1.0 0.59467479 0.20419305999999998 0.35924014 1.0000\n O O27 1.0 0.4053252099999999 0.79580694 0.35924014 1.0000\n La La1 1.0 0.5468546435799999 0.8205565888799999 0.44695393466 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4dfefd69-3fdd-4ce3-87fa-0112e277f018", "mp_id": "mp-15659", "action_prompt": "Insert a Pt atom in the line between atoms at indices 5 and 3, and the inserted atom must be 3.14 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4Pt6\n_chemical_formula_sum \"Sb4 Pt6\"\n_cell_length_a 5.34933934\n_cell_length_b 6.54087588\n_cell_length_c 6.94585597\n_cell_angle_alpha 118.09182981\n_cell_angle_beta 112.67539311\n_cell_angle_gamma 89.99638829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.34564768 0.6063996100000002 0.69110656 1.0000\n Sb Sb2 1.0 0.6543520700000001 0.39359979 0.30889282999999995 1.0000\n Sb Sb3 1.0 0.15449178 0.91526202 0.30898769 1.0000\n Sb Sb4 1.0 0.8455078500000002 0.08473782999999992 0.69101171 1.0000\n Pt Pt1 1.0 0.8893862300000002 0.51728028 0.77873095 1.0000\n Pt Pt2 1.0 0.11061327 0.48271924 0.22126815 1.0000\n Pt Pt3 1.0 0.3894158500000001 0.26151509 0.77886134 1.0000\n Pt Pt4 1.0 0.61058583 0.73848674 0.22114183999999995 1.0000\n Pt Pt5 1.0 0.7500382000000001 5.796000000000643e-05 0.99997939 1.0000\n Pt Pt6 1.0 0.24996126 0.99994144 1.955e-05 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4Pt7\n_chemical_formula_sum \"Sb4 Pt7\"\n_cell_length_a 5.34933934\n_cell_length_b 6.54087588\n_cell_length_c 6.94585597\n_cell_angle_alpha 118.09182981\n_cell_angle_beta 112.67539311\n_cell_angle_gamma 89.99638829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.34564768 0.6063996100000002 0.69110656 1.0000\n Sb Sb2 1.0 0.6543520700000001 0.39359979 0.30889282999999995 1.0000\n Sb Sb3 1.0 0.15449178 0.91526202 0.30898769 1.0000\n Sb Sb4 1.0 0.8455078500000002 0.08473782999999992 0.69101171 1.0000\n Pt Pt1 1.0 0.8893862300000002 0.51728028 0.77873095 1.0000\n Pt Pt2 1.0 0.11061327 0.48271924 0.22126815 1.0000\n Pt Pt3 1.0 0.3894158500000001 0.26151509 0.77886134 1.0000\n Pt Pt4 1.0 0.61058583 0.73848674 0.22114183999999995 1.0000\n Pt Pt5 1.0 0.7500382000000001 5.796000000000643e-05 0.99997939 1.0000\n Pt Pt6 1.0 0.24996126 0.99994144 1.955e-05 1.0000\n Pt Pt7 1.0 0.52509381312 0.2582577247599999 0.4862035178399999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eba6ec25-54b6-49b6-ba5d-610da87397d5", "mp_id": "mp-1079634", "action_prompt": "Insert a Ge atom in the line between atoms at indices 0 and 3, and the inserted atom must be 0.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Sn2Au4\n_chemical_formula_sum \"Tb4 Sn2 Au4\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Sn2Au4Ge\n_chemical_formula_sum \"Tb4 Sn2 Au4 Ge1\"\n_cell_length_a 7.91659809\n_cell_length_b 7.916598089999999\n_cell_length_c 3.75257681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.9980375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.67008897 0.17008896999999992 0.4999999999999998 1.0000\n Tb Tb2 1.0 0.3299110299999998 0.82991103 0.4999999999999998 1.0000\n Tb Tb3 1.0 0.17008927 0.32991073 0.4999999999999998 1.0000\n Tb Tb4 1.0 0.8299107299999997 0.67008927 0.4999999999999998 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Sn Sn2 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.1269995499999999 0.62699955 0.0 1.0000\n Au Au2 1.0 0.87300045 0.37300045 0.0 1.0000\n Au Au3 1.0 0.62698024 0.8730197599999997 0.0 1.0000\n Au Au4 1.0 0.37301976 0.12698024 0.0 1.0000\n Ge Ge1 1.0 0.7030122525599999 0.27308903179999994 0.4999999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "69bf3e1a-a3af-4979-bb12-8219f6d5f078", "mp_id": "mp-1235023", "action_prompt": "Insert a Am atom in the line between atoms at indices 5 and 4, and the inserted atom must be 0.44 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiZn2Fe4O8\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8Am\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8 Am1\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n Am Am1 1.0 0.5800910268 0.5800911568 0.1557906382 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce29ae46-6dc7-4c92-b336-8a514f5424c3", "mp_id": "mp-2230736", "action_prompt": "Insert a W atom in the line between atoms at indices 18 and 3, and the inserted atom must be 1.27 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4MgV4O10\n_chemical_formula_sum \"Rb4 Mg1 V4 O10\"\n_cell_length_a 5.80427581\n_cell_length_b 6.1005774\n_cell_length_c 9.68276942\n_cell_angle_alpha 107.24471817000001\n_cell_angle_beta 107.54993829\n_cell_angle_gamma 89.23265963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.60127679 0.09956649 0.22328209 1.0000\n Rb Rb2 1.0 0.38224009 0.9008643100000001 0.77961683 1.0000\n Rb Rb3 1.0 0.15091698 0.59439051 0.32497635 1.0000\n Rb Rb4 1.0 0.81407244 0.40360109 0.67189505 1.0000\n Mg Mg1 1.0 0.9956034999999999 0.49972019 0.99897891 1.0000\n V V1 1.0 0.99683548 0.002459060000000001 0.00644225 1.0000\n V V2 1.0 0.49600848999999997 0.50081859 0.00126587 1.0000\n V V3 1.0 0.20985548999999995 0.14827208 0.44849729999999993 1.0000\n V V4 1.0 0.76798484 0.8483609200000001 0.55310374 1.0000\n O O1 1.0 0.26198993 0.29030876 0.00762764 1.0000\n O O2 1.0 0.22450405 0.72998698 0.99337313 1.0000\n O O3 1.0 0.7653587899999997 0.26953795 0.00453762 1.0000\n O O4 1.0 0.7317248200000002 0.7128628700000001 0.9980353800000001 1.0000\n O O5 1.0 0.11091490999999999 0.09652488000000002 0.23894366 1.0000\n O O6 1.0 0.8726428199999999 0.89858573 0.75789522 1.0000\n O O7 1.0 0.7273378699999998 0.5735991500000001 0.42915709 1.0000\n O O8 1.0 0.29694351 0.42738401000000004 0.56321692 1.0000\n O O9 1.0 0.9704007599999999 0.014384100000000025 0.4922623 1.0000\n O O10 1.0 0.47916844 0.9887713199999999 0.50689165 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4MgV4O10W\n_chemical_formula_sum \"Rb4 Mg1 V4 O10 W1\"\n_cell_length_a 5.80427581\n_cell_length_b 6.1005774\n_cell_length_c 9.68276942\n_cell_angle_alpha 107.24471817000001\n_cell_angle_beta 107.54993829\n_cell_angle_gamma 89.23265963000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.60127679 0.09956649 0.22328209 1.0000\n Rb Rb2 1.0 0.38224009 0.9008643100000001 0.77961683 1.0000\n Rb Rb3 1.0 0.15091698 0.59439051 0.32497635 1.0000\n Rb Rb4 1.0 0.81407244 0.40360109 0.67189505 1.0000\n Mg Mg1 1.0 0.9956034999999999 0.49972019 0.99897891 1.0000\n V V1 1.0 0.99683548 0.002459060000000001 0.00644225 1.0000\n V V2 1.0 0.49600848999999997 0.50081859 0.00126587 1.0000\n V V3 1.0 0.20985548999999995 0.14827208 0.44849729999999993 1.0000\n V V4 1.0 0.76798484 0.8483609200000001 0.55310374 1.0000\n O O1 1.0 0.26198993 0.29030876 0.00762764 1.0000\n O O2 1.0 0.22450405 0.72998698 0.99337313 1.0000\n O O3 1.0 0.7653587899999997 0.26953795 0.00453762 1.0000\n O O4 1.0 0.7317248200000002 0.7128628700000001 0.9980353800000001 1.0000\n O O5 1.0 0.11091490999999999 0.09652488000000002 0.23894366 1.0000\n O O6 1.0 0.8726428199999999 0.89858573 0.75789522 1.0000\n O O7 1.0 0.7273378699999998 0.5735991500000001 0.42915709 1.0000\n O O8 1.0 0.29694351 0.42738401000000004 0.56321692 1.0000\n O O9 1.0 0.9704007599999999 0.014384100000000025 0.4922623 1.0000\n O O10 1.0 0.47916844 0.9887713199999999 0.50689165 1.0000\n W W1 1.0 0.5736113679999999 0.82375331514 0.5534226088 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0138ff47-d1e0-4705-ac6f-4418f65fb1d4", "mp_id": "mp-1194859", "action_prompt": "Insert a Rf atom in the line between atoms at indices 16 and 25, and the inserted atom must be 4.38 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4V4Te8O32\n_chemical_formula_sum \"Al4 V4 Te8 O32\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4V4Te8O32Rf\n_chemical_formula_sum \"Al4 V4 Te8 O32 Rf1\"\n_cell_length_a 8.104843\n_cell_length_b 4.919119\n_cell_length_c 17.93012588\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.6719878\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.9910279999999999 0.7468830000000001 0.325052 1.0000\n Al Al2 1.0 0.9910279999999999 0.753117 0.825052 1.0000\n Al Al3 1.0 0.008972000000000003 0.253117 0.674948 1.0000\n Al Al4 1.0 0.008972000000000003 0.24688300000000002 0.174948 1.0000\n V V1 1.0 0.26894100000000004 0.22512500000000002 0.427558 1.0000\n V V2 1.0 0.26894099999999993 0.274875 0.927558 1.0000\n V V3 1.0 0.731059 0.774875 0.572442 1.0000\n V V4 1.0 0.731059 0.725125 0.072442 1.0000\n Te Te1 1.0 0.6774589999999997 0.26864 0.22258 1.0000\n Te Te2 1.0 0.6774589999999997 0.23136000000000004 0.72258 1.0000\n Te Te3 1.0 0.322541 0.73136 0.77742 1.0000\n Te Te4 1.0 0.32254099999999986 0.76864 0.27742 1.0000\n Te Te5 1.0 0.794735 0.160485 0.429961 1.0000\n Te Te6 1.0 0.794735 0.339515 0.929961 1.0000\n Te Te7 1.0 0.205265 0.8395150000000001 0.570039 1.0000\n Te Te8 1.0 0.205265 0.660485 0.070039 1.0000\n O O1 1.0 0.77348 0.577816 0.286511 1.0000\n O O2 1.0 0.77348 0.922184 0.786511 1.0000\n O O3 1.0 0.22652000000000003 0.422184 0.713489 1.0000\n O O4 1.0 0.22652 0.077816 0.213489 1.0000\n O O5 1.0 0.9654049999999996 0.9172440000000001 0.418567 1.0000\n O O6 1.0 0.9654049999999993 0.582756 0.918567 1.0000\n O O7 1.0 0.03459500000000002 0.082756 0.581433 1.0000\n O O8 1.0 0.034595 0.417244 0.081433 1.0000\n O O9 1.0 0.216056 0.930665 0.360725 1.0000\n O O10 1.0 0.216056 0.569335 0.860725 1.0000\n O O11 1.0 0.783944 0.069335 0.639275 1.0000\n O O12 1.0 0.783944 0.430665 0.139275 1.0000\n O O13 1.0 0.097716 0.569435 0.250323 1.0000\n O O14 1.0 0.09771599999999991 0.930565 0.750323 1.0000\n O O15 1.0 0.902284 0.430565 0.749677 1.0000\n O O16 1.0 0.902284 0.069435 0.24967699999999998 1.0000\n O O17 1.0 0.09617099999999994 0.455062 0.399861 1.0000\n O O18 1.0 0.09617099999999996 0.044938 0.899861 1.0000\n O O19 1.0 0.903829 0.544938 0.600139 1.0000\n O O20 1.0 0.903829 0.955062 0.100139 1.0000\n O O21 1.0 0.6286969999999996 0.110816 0.319929 1.0000\n O O22 1.0 0.6286969999999996 0.389184 0.819929 1.0000\n O O23 1.0 0.37130300000000016 0.889184 0.680071 1.0000\n O O24 1.0 0.371303 0.610816 0.180071 1.0000\n O O25 1.0 0.671412 0.888885 0.467231 1.0000\n O O26 1.0 0.6714120000000001 0.611115 0.9672310000000001 1.0000\n O O27 1.0 0.328588 0.11111500000000002 0.532769 1.0000\n O O28 1.0 0.328588 0.388885 0.032769 1.0000\n O O29 1.0 0.443548 0.371079 0.419065 1.0000\n O O30 1.0 0.443548 0.128921 0.919065 1.0000\n O O31 1.0 0.5564519999999996 0.628921 0.580935 1.0000\n O O32 1.0 0.5564519999999996 0.871079 0.080935 1.0000\n Rf Rf1 1.0 0.5817261440000001 0.574898536 0.4840406160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6716ce8f-c47f-4262-a1db-546e16ca2318", "mp_id": "mp-1112917", "action_prompt": "Insert a Ta atom in the line between atoms at indices 3 and 9, and the inserted atom must be 0.46 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2ErCuCl6\n_chemical_formula_sum \"Cs2 Er1 Cu1 Cl6\"\n_cell_length_a 7.42327063\n_cell_length_b 7.42327063\n_cell_length_c 7.42327063\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999998 0.7500000000000002 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000003 0.5 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.74936 0.25064 0.25064 1.0000\n Cl Cl2 1.0 0.25064 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl3 1.0 0.25064000000000014 0.74936 0.7493599999999999 1.0000\n Cl Cl4 1.0 0.25064000000000003 0.74936 0.25064 1.0000\n Cl Cl5 1.0 0.7493599999999999 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl6 1.0 0.74936 0.74936 0.25064 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2ErCuCl6Ta\n_chemical_formula_sum \"Cs2 Er1 Cu1 Cl6 Ta1\"\n_cell_length_a 7.42327063\n_cell_length_b 7.42327063\n_cell_length_c 7.42327063\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999998 0.7500000000000002 0.75 1.0000\n Cs Cs2 1.0 0.25000000000000017 0.25 0.25 1.0000\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.5000000000000003 0.5 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.74936 0.25064 0.25064 1.0000\n Cl Cl2 1.0 0.25064 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl3 1.0 0.25064000000000014 0.74936 0.7493599999999999 1.0000\n Cl Cl4 1.0 0.25064000000000003 0.74936 0.25064 1.0000\n Cl Cl5 1.0 0.7493599999999999 0.25064000000000003 0.7493599999999999 1.0000\n Cl Cl6 1.0 0.74936 0.74936 0.25064 1.0000\n Ta Ta1 1.0 0.5441367200000002 0.54413672 0.4558632799999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "05b7e041-881c-4bfb-bd16-7cd0b5e954d3", "mp_id": "mp-754544", "action_prompt": "Insert a Br atom in the line between atoms at indices 7 and 27, and the inserted atom must be 5.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12V4P4C4O28\n_chemical_formula_sum \"K12 V4 P4 C4 O28\"\n_cell_length_a 5.69644773\n_cell_length_b 9.673654089999998\n_cell_length_c 13.990668999999999\n_cell_angle_alpha 89.99900283\n_cell_angle_beta 90.00185964\n_cell_angle_gamma 89.95474988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.757766 0.071748 0.124989 1.0000\n K K2 1.0 0.7577529999999999 0.071742 0.624968 1.0000\n K K3 1.0 0.242235 0.9282510000000002 0.375014 1.0000\n K K4 1.0 0.24223299999999995 0.9282640000000002 0.875019 1.0000\n K K5 1.0 0.257011 0.287278 0.004845 1.0000\n K K6 1.0 0.256953 0.287302 0.504825 1.0000\n K K7 1.0 0.25698799999999994 0.287259 0.245163 1.0000\n K K8 1.0 0.256975 0.287278 0.745163 1.0000\n K K9 1.0 0.7430409999999998 0.712741 0.254837 1.0000\n K K10 1.0 0.7430159999999999 0.712735 0.754832 1.0000\n K K11 1.0 0.742993 0.71271 0.495156 1.0000\n K K12 1.0 0.743047 0.7127 0.995175 1.0000\n V V1 1.0 0.7622099999999998 0.348083 0.875021 1.0000\n V V2 1.0 0.23778399999999997 0.651924 0.624978 1.0000\n V V3 1.0 0.762197 0.34812 0.374975 1.0000\n V V4 1.0 0.237825 0.651862 0.125026 1.0000\n P P1 1.0 0.7324119999999998 0.416947 0.125048 1.0000\n P P2 1.0 0.732386 0.416935 0.6250059999999998 1.0000\n P P3 1.0 0.267601 0.583047 0.374952 1.0000\n P P4 1.0 0.267603 0.5830710000000001 0.874994 1.0000\n C C1 1.0 0.742859 0.078681 0.375003 1.0000\n C C2 1.0 0.742869 0.07868300000000002 0.874999 1.0000\n C C3 1.0 0.257145 0.92131 0.125 1.0000\n C C4 1.0 0.257116 0.9213270000000002 0.625001 1.0000\n O O1 1.0 0.263519 0.054207 0.125008 1.0000\n O O2 1.0 0.26351 0.054225 0.624998 1.0000\n O O3 1.0 0.7364749999999999 0.9457860000000001 0.374995 1.0000\n O O4 1.0 0.7364799999999999 0.9457830000000002 0.875004 1.0000\n O O5 1.0 0.94212 0.146696 0.37501 1.0000\n O O6 1.0 0.942136 0.14669800000000002 0.874999 1.0000\n O O7 1.0 0.05789 0.853291 0.124994 1.0000\n O O8 1.0 0.057848 0.8533120000000001 0.625001 1.0000\n O O9 1.0 0.550276 0.15377000000000002 0.375007 1.0000\n O O10 1.0 0.550296 0.153777 0.875001 1.0000\n O O11 1.0 0.44973299999999994 0.846226 0.12499600000000001 1.0000\n O O12 1.0 0.449687 0.8462310000000002 0.624997 1.0000\n O O13 1.0 0.479754 0.4793120000000001 0.125117 1.0000\n O O14 1.0 0.479764 0.479318 0.625091 1.0000\n O O15 1.0 0.520258 0.520681 0.374886 1.0000\n O O16 1.0 0.520224 0.520687 0.874904 1.0000\n O O17 1.0 0.083182 0.46534500000000006 0.374942 1.0000\n O O18 1.0 0.083183 0.465376 0.87498 1.0000\n O O19 1.0 0.9168269999999998 0.5346500000000001 0.125058 1.0000\n O O20 1.0 0.9168059999999999 0.53463 0.625022 1.0000\n O O21 1.0 0.7631499999999999 0.323526 0.034629 1.0000\n O O22 1.0 0.7630749999999998 0.32355 0.534609 1.0000\n O O23 1.0 0.763337 0.323376 0.215355 1.0000\n O O24 1.0 0.763299 0.323373 0.715327 1.0000\n O O25 1.0 0.23669099999999996 0.6766180000000002 0.284643 1.0000\n O O26 1.0 0.23667999999999995 0.676631 0.784674 1.0000\n O O27 1.0 0.236863 0.676471 0.465371 1.0000\n O O28 1.0 0.23692199999999997 0.676455 0.965392 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12V4P4C4O28Br\n_chemical_formula_sum \"K12 V4 P4 C4 O28 Br1\"\n_cell_length_a 5.69644773\n_cell_length_b 9.673654089999998\n_cell_length_c 13.990668999999999\n_cell_angle_alpha 89.99900283\n_cell_angle_beta 90.00185964\n_cell_angle_gamma 89.95474988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.757766 0.071748 0.124989 1.0000\n K K2 1.0 0.7577529999999999 0.071742 0.624968 1.0000\n K K3 1.0 0.242235 0.9282510000000002 0.375014 1.0000\n K K4 1.0 0.24223299999999995 0.9282640000000002 0.875019 1.0000\n K K5 1.0 0.257011 0.287278 0.004845 1.0000\n K K6 1.0 0.256953 0.287302 0.504825 1.0000\n K K7 1.0 0.25698799999999994 0.287259 0.245163 1.0000\n K K8 1.0 0.256975 0.287278 0.745163 1.0000\n K K9 1.0 0.7430409999999998 0.712741 0.254837 1.0000\n K K10 1.0 0.7430159999999999 0.712735 0.754832 1.0000\n K K11 1.0 0.742993 0.71271 0.495156 1.0000\n K K12 1.0 0.743047 0.7127 0.995175 1.0000\n V V1 1.0 0.7622099999999998 0.348083 0.875021 1.0000\n V V2 1.0 0.23778399999999997 0.651924 0.624978 1.0000\n V V3 1.0 0.762197 0.34812 0.374975 1.0000\n V V4 1.0 0.237825 0.651862 0.125026 1.0000\n P P1 1.0 0.7324119999999998 0.416947 0.125048 1.0000\n P P2 1.0 0.732386 0.416935 0.6250059999999998 1.0000\n P P3 1.0 0.267601 0.583047 0.374952 1.0000\n P P4 1.0 0.267603 0.5830710000000001 0.874994 1.0000\n C C1 1.0 0.742859 0.078681 0.375003 1.0000\n C C2 1.0 0.742869 0.07868300000000002 0.874999 1.0000\n C C3 1.0 0.257145 0.92131 0.125 1.0000\n C C4 1.0 0.257116 0.9213270000000002 0.625001 1.0000\n O O1 1.0 0.263519 0.054207 0.125008 1.0000\n O O2 1.0 0.26351 0.054225 0.624998 1.0000\n O O3 1.0 0.7364749999999999 0.9457860000000001 0.374995 1.0000\n O O4 1.0 0.7364799999999999 0.9457830000000002 0.875004 1.0000\n O O5 1.0 0.94212 0.146696 0.37501 1.0000\n O O6 1.0 0.942136 0.14669800000000002 0.874999 1.0000\n O O7 1.0 0.05789 0.853291 0.124994 1.0000\n O O8 1.0 0.057848 0.8533120000000001 0.625001 1.0000\n O O9 1.0 0.550276 0.15377000000000002 0.375007 1.0000\n O O10 1.0 0.550296 0.153777 0.875001 1.0000\n O O11 1.0 0.44973299999999994 0.846226 0.12499600000000001 1.0000\n O O12 1.0 0.449687 0.8462310000000002 0.624997 1.0000\n O O13 1.0 0.479754 0.4793120000000001 0.125117 1.0000\n O O14 1.0 0.479764 0.479318 0.625091 1.0000\n O O15 1.0 0.520258 0.520681 0.374886 1.0000\n O O16 1.0 0.520224 0.520687 0.874904 1.0000\n O O17 1.0 0.083182 0.46534500000000006 0.374942 1.0000\n O O18 1.0 0.083183 0.465376 0.87498 1.0000\n O O19 1.0 0.9168269999999998 0.5346500000000001 0.125058 1.0000\n O O20 1.0 0.9168059999999999 0.53463 0.625022 1.0000\n O O21 1.0 0.7631499999999999 0.323526 0.034629 1.0000\n O O22 1.0 0.7630749999999998 0.32355 0.534609 1.0000\n O O23 1.0 0.763337 0.323376 0.215355 1.0000\n O O24 1.0 0.763299 0.323373 0.715327 1.0000\n O O25 1.0 0.23669099999999996 0.6766180000000002 0.284643 1.0000\n O O26 1.0 0.23667999999999995 0.676631 0.784674 1.0000\n O O27 1.0 0.236863 0.676471 0.465371 1.0000\n O O28 1.0 0.23692199999999997 0.676455 0.965392 1.0000\n Br Br1 1.0 0.606534145 0.767328145 0.839817089 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2cc84527-c870-4f2c-8070-248bf2a3c465", "mp_id": "mp-2217356", "action_prompt": "Insert a Bk atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.46 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgBiO6\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgBiO6Bk\n_chemical_formula_sum \"Ba2 Y1 Mg1 Bi1 O6 Bk1\"\n_cell_length_a 6.33993301\n_cell_length_b 6.339093429999999\n_cell_length_c 7.05925237\n_cell_angle_alpha 63.47899969000001\n_cell_angle_beta 63.31715937\n_cell_angle_gamma 59.995616469999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8150024700000004 0.81106896 0.55892611 1.0000\n Ba Ba2 1.0 0.21675488 0.21615445 0.35033579 1.0000\n Y Y1 1.0 0.4712037700000001 0.47035460999999995 0.58723785 1.0000\n Mg Mg1 1.0 0.6226468600000004 0.61712765 0.13757863 1.0000\n Bi Bi1 1.0 0.013663829999999983 0.012960850000000015 0.95971148 1.0000\n O O1 1.0 0.73117688 0.72544124 0.28209999 1.0000\n O O2 1.0 0.26128189000000007 0.72544124 0.28209999 1.0000\n O O3 1.0 0.77742535 0.24754072 0.73344664 1.0000\n O O4 1.0 0.2449807100000001 0.78406193 0.72597665 1.0000\n O O5 1.0 0.24158728999999998 0.24754072 0.73344664 1.0000\n O O6 1.0 0.7292760699999999 0.25689064 0.28455723 1.0000\n Bk Bk1 1.0 0.24352153940000004 0.5533578097 0.7291887457 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "196c3164-8966-4576-9c2d-380a56985041", "mp_id": "mp-989179", "action_prompt": "Insert a Es atom in the line between atoms at indices 14 and 9, and the inserted atom must be 9.71 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo8H2S16\n_chemical_formula_sum \"Mo8 H2 S16\"\n_cell_length_a 3.144754\n_cell_length_b 13.034438\n_cell_length_c 29.668735\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.49999999999999994 0.37464 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.530498 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.49999999999999994 0.652932 1.0000\n Mo Mo4 1.0 0.0 0.0 0.62066 1.0000\n Mo Mo5 1.0 0.0 0.0 0.436489 1.0000\n Mo Mo6 1.0 0.0 0.49999999999999994 0.562998 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.0 0.347884 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.49999999999999994 0.46934599999999993 1.0000\n H H1 1.0 0.49999999999999994 0.9057510000000001 0.701314 1.0000\n H H2 1.0 0.49999999999999994 0.094249 0.701314 1.0000\n S S1 1.0 0.0 0.876969 0.373651 1.0000\n S S2 1.0 0.49999999999999994 0.6169120000000001 0.342226 1.0000\n S S3 1.0 0.0 0.378206 0.62652 1.0000\n S S4 1.0 0.49999999999999994 0.880299 0.468125 1.0000\n S S5 1.0 0.0 0.8761730000000002 0.561159 1.0000\n S S6 1.0 0.0 0.620044 0.43729 1.0000\n S S7 1.0 0.49999999999999994 0.383088 0.342226 1.0000\n S S8 1.0 0.49999999999999994 0.11970100000000002 0.468125 1.0000\n S S9 1.0 0.49999999999999994 0.8788540000000001 0.657199 1.0000\n S S10 1.0 0.0 0.621794 0.62652 1.0000\n S S11 1.0 0.0 0.123827 0.561159 1.0000\n S S12 1.0 0.49999999999999994 0.121146 0.657199 1.0000\n S S13 1.0 0.0 0.37995600000000007 0.43729 1.0000\n S S14 1.0 0.0 0.12303100000000003 0.373651 1.0000\n S S15 1.0 0.49999999999999994 0.619955 0.531442 1.0000\n S S16 1.0 0.49999999999999994 0.380045 0.531442 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo8H2S16Es\n_chemical_formula_sum \"Mo8 H2 S16 Es1\"\n_cell_length_a 3.144754\n_cell_length_b 13.034438\n_cell_length_c 29.668735\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.49999999999999994 0.37464 1.0000\n Mo Mo2 1.0 0.49999999999999994 0.0 0.530498 1.0000\n Mo Mo3 1.0 0.49999999999999994 0.49999999999999994 0.652932 1.0000\n Mo Mo4 1.0 0.0 0.0 0.62066 1.0000\n Mo Mo5 1.0 0.0 0.0 0.436489 1.0000\n Mo Mo6 1.0 0.0 0.49999999999999994 0.562998 1.0000\n Mo Mo7 1.0 0.49999999999999994 0.0 0.347884 1.0000\n Mo Mo8 1.0 0.49999999999999994 0.49999999999999994 0.46934599999999993 1.0000\n H H1 1.0 0.49999999999999994 0.9057510000000001 0.701314 1.0000\n H H2 1.0 0.49999999999999994 0.094249 0.701314 1.0000\n S S1 1.0 0.0 0.876969 0.373651 1.0000\n S S2 1.0 0.49999999999999994 0.6169120000000001 0.342226 1.0000\n S S3 1.0 0.0 0.378206 0.62652 1.0000\n S S4 1.0 0.49999999999999994 0.880299 0.468125 1.0000\n S S5 1.0 0.0 0.8761730000000002 0.561159 1.0000\n S S6 1.0 0.0 0.620044 0.43729 1.0000\n S S7 1.0 0.49999999999999994 0.383088 0.342226 1.0000\n S S8 1.0 0.49999999999999994 0.11970100000000002 0.468125 1.0000\n S S9 1.0 0.49999999999999994 0.8788540000000001 0.657199 1.0000\n S S10 1.0 0.0 0.621794 0.62652 1.0000\n S S11 1.0 0.0 0.123827 0.561159 1.0000\n S S12 1.0 0.49999999999999994 0.121146 0.657199 1.0000\n S S13 1.0 0.0 0.37995600000000007 0.43729 1.0000\n S S14 1.0 0.0 0.12303100000000003 0.373651 1.0000\n S S15 1.0 0.49999999999999994 0.619955 0.531442 1.0000\n S S16 1.0 0.49999999999999994 0.380045 0.531442 1.0000\n Es Es1 1.0 0.4365 0.193553348 0.6835143149999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6d7173e-6876-4e18-8d82-54dfd1053efb", "mp_id": "mp-558525", "action_prompt": "Insert a Pa atom in the line between atoms at indices 22 and 9, and the inserted atom must be 0.90 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural V16Fe8O52\n_chemical_formula_sum \"V16 Fe8 O52\"\n_cell_length_a 9.41919459\n_cell_length_b 8.30020151\n_cell_length_c 14.565163260000002\n_cell_angle_alpha 77.84105643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2771555 0.74772771 0.6716947 1.0000\n V V2 1.0 0.74019673 0.8562338300000001 0.32385909 1.0000\n V V3 1.0 0.7228444999999999 0.25227229000000007 0.32830529999999986 1.0000\n V V4 1.0 0.25980327 0.14376617 0.67614091 1.0000\n V V5 1.0 0.24019673 0.14376617 0.17614091 1.0000\n V V6 1.0 0.7908271599999999 0.95785076 0.09211933 1.0000\n V V7 1.0 0.29082716 0.04214924000000003 0.4078806699999999 1.0000\n V V8 1.0 0.7598032699999999 0.8562338299999999 0.82385909 1.0000\n V V9 1.0 0.28676535 0.5306524800000001 0.9051234699999997 1.0000\n V V10 1.0 0.70917284 0.9578507600000002 0.5921193299999998 1.0000\n V V11 1.0 0.71323465 0.46934752 0.09487653 1.0000\n V V12 1.0 0.20917284 0.042149240000000136 0.9078806699999996 1.0000\n V V13 1.0 0.7771555 0.25227229 0.8283053 1.0000\n V V14 1.0 0.21323465 0.53065248 0.40512347 1.0000\n V V15 1.0 0.2228445 0.74772771 0.17169469999999995 1.0000\n V V16 1.0 0.7867653499999999 0.4693475200000002 0.5948765299999996 1.0000\n Fe Fe1 1.0 0.49909014999999995 0.69485281 0.48185895 1.0000\n Fe Fe2 1.0 0.4990594199999999 0.8070834 0.007803419999999998 1.0000\n Fe Fe3 1.0 0.50094058 0.19291660000000002 0.99219658 1.0000\n Fe Fe4 1.0 0.50090985 0.30514719000000007 0.51814105 1.0000\n Fe Fe5 1.0 0.9990594199999999 0.1929166 0.49219658 1.0000\n Fe Fe6 1.0 0.00090985 0.69485281 0.9818589499999999 1.0000\n Fe Fe7 1.0 0.00094058 0.8070834 0.50780342 1.0000\n Fe Fe8 1.0 0.9990901499999999 0.30514719 0.018141049999999995 1.0000\n O O1 1.0 0.8361776 0.05473496000000006 0.8145055199999999 1.0000\n O O2 1.0 0.36041457 0.3432813500000001 0.9225603999999996 1.0000\n O O3 1.0 0.13619952 0.8566732000000001 0.9091582699999999 1.0000\n O O4 1.0 0.6147563 0.86250566 0.5216101099999999 1.0000\n O O5 1.0 0.6130209 0.31760287000000004 0.40226714 1.0000\n O O6 1.0 0.7224044099999999 0.38840947000000003 0.2176544099999999 1.0000\n O O7 1.0 0.6638224 0.05473496000000001 0.31450552 1.0000\n O O8 1.0 0.61464254 0.22946652000000006 0.87488379 1.0000\n O O9 1.0 0.11453319000000002 0.64967918 0.46018948999999987 1.0000\n O O10 1.0 0.11584311 0.16222991 0.60814431 1.0000\n O O11 1.0 0.88415689 0.8377700899999999 0.39185569 1.0000\n O O12 1.0 0.38546681 0.6496791800000001 0.96018949 1.0000\n O O13 1.0 0.21075266 0.1619502 0.79089189 1.0000\n O O14 1.0 0.36380048 0.8566732 0.40915827 1.0000\n O O15 1.0 0.22240441 0.61159053 0.2823455899999999 1.0000\n O O16 1.0 0.1130209 0.68239713 0.09773286 1.0000\n O O17 1.0 0.71075266 0.8380498 0.70910811 1.0000\n O O18 1.0 0.77759559 0.38840947000000003 0.71765441 1.0000\n O O19 1.0 0.61500688 0.4945920100000001 0.5482735199999998 1.0000\n O O20 1.0 0.88546681 0.3503208199999999 0.53981051 1.0000\n O O21 1.0 0.3361776 0.9452650400000001 0.68549448 1.0000\n O O22 1.0 0.1638224 0.94526504 0.1854944799999999 1.0000\n O O23 1.0 0.28924734 0.1619502 0.29089188999999993 1.0000\n O O24 1.0 0.61898918 0.71362309 0.36953957 1.0000\n O O25 1.0 0.8852437 0.86250566 0.021610109999999988 1.0000\n O O26 1.0 0.38415689 0.16222991 0.10814431 1.0000\n O O27 1.0 0.38524369999999997 0.13749433999999996 0.47838989 1.0000\n O O28 1.0 0.61804931 0.9929065399999999 0.04710886 1.0000\n O O29 1.0 0.86041457 0.6567186500000002 0.5774395999999998 1.0000\n O O30 1.0 0.11500687999999999 0.50540799 0.95172648 1.0000\n O O31 1.0 0.8853574599999999 0.22946651999999998 0.37488379 1.0000\n O O32 1.0 0.11804931 0.007093460000000007 0.45289114 1.0000\n O O33 1.0 0.88195069 0.9929065399999997 0.54710886 1.0000\n O O34 1.0 0.3869790999999999 0.68239713 0.59773286 1.0000\n O O35 1.0 0.8810108199999999 0.7136230899999999 0.86953957 1.0000\n O O36 1.0 0.61584311 0.8377700900000001 0.8918556899999998 1.0000\n O O37 1.0 0.38195069 0.007093459999999953 0.95289114 1.0000\n O O38 1.0 0.11464254 0.7705334799999999 0.62511621 1.0000\n O O39 1.0 0.88499312 0.4945920100000001 0.04827352 1.0000\n O O40 1.0 0.61453319 0.35032082 0.03981051 1.0000\n O O41 1.0 0.13958542999999998 0.34328135000000004 0.4225603999999999 1.0000\n O O42 1.0 0.27759559 0.6115905300000001 0.78234559 1.0000\n O O43 1.0 0.11475629999999999 0.1374943400000001 0.9783898899999997 1.0000\n O O44 1.0 0.38101082 0.28637691 0.63046043 1.0000\n O O45 1.0 0.38499311999999997 0.50540799 0.45172648 1.0000\n O O46 1.0 0.78924734 0.8380498 0.20910810999999993 1.0000\n O O47 1.0 0.63619952 0.14332679999999995 0.59084173 1.0000\n O O48 1.0 0.11898918 0.28637691 0.13046043 1.0000\n O O49 1.0 0.86380048 0.1433268 0.09084173 1.0000\n O O50 1.0 0.38535745999999993 0.77053348 0.12511621 1.0000\n O O51 1.0 0.8869790999999999 0.31760287 0.9022671399999999 1.0000\n O O52 1.0 0.63958543 0.65671865 0.0774396 1.0000\n", "output": "data_image0\n_chemical_formula_structural V16Fe8O52Pa\n_chemical_formula_sum \"V16 Fe8 O52 Pa1\"\n_cell_length_a 9.41919459\n_cell_length_b 8.30020151\n_cell_length_c 14.565163260000002\n_cell_angle_alpha 77.84105643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2771555 0.74772771 0.6716947 1.0000\n V V2 1.0 0.74019673 0.8562338300000001 0.32385909 1.0000\n V V3 1.0 0.7228444999999999 0.25227229000000007 0.32830529999999986 1.0000\n V V4 1.0 0.25980327 0.14376617 0.67614091 1.0000\n V V5 1.0 0.24019673 0.14376617 0.17614091 1.0000\n V V6 1.0 0.7908271599999999 0.95785076 0.09211933 1.0000\n V V7 1.0 0.29082716 0.04214924000000003 0.4078806699999999 1.0000\n V V8 1.0 0.7598032699999999 0.8562338299999999 0.82385909 1.0000\n V V9 1.0 0.28676535 0.5306524800000001 0.9051234699999997 1.0000\n V V10 1.0 0.70917284 0.9578507600000002 0.5921193299999998 1.0000\n V V11 1.0 0.71323465 0.46934752 0.09487653 1.0000\n V V12 1.0 0.20917284 0.042149240000000136 0.9078806699999996 1.0000\n V V13 1.0 0.7771555 0.25227229 0.8283053 1.0000\n V V14 1.0 0.21323465 0.53065248 0.40512347 1.0000\n V V15 1.0 0.2228445 0.74772771 0.17169469999999995 1.0000\n V V16 1.0 0.7867653499999999 0.4693475200000002 0.5948765299999996 1.0000\n Fe Fe1 1.0 0.49909014999999995 0.69485281 0.48185895 1.0000\n Fe Fe2 1.0 0.4990594199999999 0.8070834 0.007803419999999998 1.0000\n Fe Fe3 1.0 0.50094058 0.19291660000000002 0.99219658 1.0000\n Fe Fe4 1.0 0.50090985 0.30514719000000007 0.51814105 1.0000\n Fe Fe5 1.0 0.9990594199999999 0.1929166 0.49219658 1.0000\n Fe Fe6 1.0 0.00090985 0.69485281 0.9818589499999999 1.0000\n Fe Fe7 1.0 0.00094058 0.8070834 0.50780342 1.0000\n Fe Fe8 1.0 0.9990901499999999 0.30514719 0.018141049999999995 1.0000\n O O1 1.0 0.8361776 0.05473496000000006 0.8145055199999999 1.0000\n O O2 1.0 0.36041457 0.3432813500000001 0.9225603999999996 1.0000\n O O3 1.0 0.13619952 0.8566732000000001 0.9091582699999999 1.0000\n O O4 1.0 0.6147563 0.86250566 0.5216101099999999 1.0000\n O O5 1.0 0.6130209 0.31760287000000004 0.40226714 1.0000\n O O6 1.0 0.7224044099999999 0.38840947000000003 0.2176544099999999 1.0000\n O O7 1.0 0.6638224 0.05473496000000001 0.31450552 1.0000\n O O8 1.0 0.61464254 0.22946652000000006 0.87488379 1.0000\n O O9 1.0 0.11453319000000002 0.64967918 0.46018948999999987 1.0000\n O O10 1.0 0.11584311 0.16222991 0.60814431 1.0000\n O O11 1.0 0.88415689 0.8377700899999999 0.39185569 1.0000\n O O12 1.0 0.38546681 0.6496791800000001 0.96018949 1.0000\n O O13 1.0 0.21075266 0.1619502 0.79089189 1.0000\n O O14 1.0 0.36380048 0.8566732 0.40915827 1.0000\n O O15 1.0 0.22240441 0.61159053 0.2823455899999999 1.0000\n O O16 1.0 0.1130209 0.68239713 0.09773286 1.0000\n O O17 1.0 0.71075266 0.8380498 0.70910811 1.0000\n O O18 1.0 0.77759559 0.38840947000000003 0.71765441 1.0000\n O O19 1.0 0.61500688 0.4945920100000001 0.5482735199999998 1.0000\n O O20 1.0 0.88546681 0.3503208199999999 0.53981051 1.0000\n O O21 1.0 0.3361776 0.9452650400000001 0.68549448 1.0000\n O O22 1.0 0.1638224 0.94526504 0.1854944799999999 1.0000\n O O23 1.0 0.28924734 0.1619502 0.29089188999999993 1.0000\n O O24 1.0 0.61898918 0.71362309 0.36953957 1.0000\n O O25 1.0 0.8852437 0.86250566 0.021610109999999988 1.0000\n O O26 1.0 0.38415689 0.16222991 0.10814431 1.0000\n O O27 1.0 0.38524369999999997 0.13749433999999996 0.47838989 1.0000\n O O28 1.0 0.61804931 0.9929065399999999 0.04710886 1.0000\n O O29 1.0 0.86041457 0.6567186500000002 0.5774395999999998 1.0000\n O O30 1.0 0.11500687999999999 0.50540799 0.95172648 1.0000\n O O31 1.0 0.8853574599999999 0.22946651999999998 0.37488379 1.0000\n O O32 1.0 0.11804931 0.007093460000000007 0.45289114 1.0000\n O O33 1.0 0.88195069 0.9929065399999997 0.54710886 1.0000\n O O34 1.0 0.3869790999999999 0.68239713 0.59773286 1.0000\n O O35 1.0 0.8810108199999999 0.7136230899999999 0.86953957 1.0000\n O O36 1.0 0.61584311 0.8377700900000001 0.8918556899999998 1.0000\n O O37 1.0 0.38195069 0.007093459999999953 0.95289114 1.0000\n O O38 1.0 0.11464254 0.7705334799999999 0.62511621 1.0000\n O O39 1.0 0.88499312 0.4945920100000001 0.04827352 1.0000\n O O40 1.0 0.61453319 0.35032082 0.03981051 1.0000\n O O41 1.0 0.13958542999999998 0.34328135000000004 0.4225603999999999 1.0000\n O O42 1.0 0.27759559 0.6115905300000001 0.78234559 1.0000\n O O43 1.0 0.11475629999999999 0.1374943400000001 0.9783898899999997 1.0000\n O O44 1.0 0.38101082 0.28637691 0.63046043 1.0000\n O O45 1.0 0.38499311999999997 0.50540799 0.45172648 1.0000\n O O46 1.0 0.78924734 0.8380498 0.20910810999999993 1.0000\n O O47 1.0 0.63619952 0.14332679999999995 0.59084173 1.0000\n O O48 1.0 0.11898918 0.28637691 0.13046043 1.0000\n O O49 1.0 0.86380048 0.1433268 0.09084173 1.0000\n O O50 1.0 0.38535745999999993 0.77053348 0.12511621 1.0000\n O O51 1.0 0.8869790999999999 0.31760287 0.9022671399999999 1.0000\n O O52 1.0 0.63958543 0.65671865 0.0774396 1.0000\n Pa Pa1 1.0 0.09301077380000002 0.8266831568 0.5187644883 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c52c1964-7588-4e47-95f7-6338b3cc2735", "mp_id": "mp-1247690", "action_prompt": "Insert a Os atom in the line between atoms at indices 15 and 36, and the inserted atom must be 3.15 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24\"\n_cell_length_a 7.618931\n_cell_length_b 7.618931\n_cell_length_c 7.618931\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.25 0.75 1.0000\n Ca Ca2 1.0 0.25 0.75 0.25 1.0000\n Ca Ca3 1.0 0.25 0.75 0.75 1.0000\n Ca Ca4 1.0 0.75 0.25 0.25 1.0000\n Ca Ca5 1.0 0.75 0.25 0.75 1.0000\n Ca Ca6 1.0 0.75 0.75 0.25 1.0000\n Ca Ca7 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.999635 0.999635 0.999635 1.0000\n Mn Mn2 1.0 0.999635 0.999635 0.5003650000000002 1.0000\n Mn Mn3 1.0 0.999635 0.5003650000000002 0.999635 1.0000\n Mn Mn4 1.0 0.999635 0.5003650000000002 0.5003650000000002 1.0000\n Mn Mn5 1.0 0.5003650000000002 0.999635 0.999635 1.0000\n Mn Mn6 1.0 0.5003650000000002 0.999635 0.5003650000000002 1.0000\n Mn Mn7 1.0 0.5003650000000002 0.5003650000000002 0.999635 1.0000\n Mn Mn8 1.0 0.5003650000000002 0.5003650000000002 0.5003650000000002 1.0000\n O O1 1.0 0.9982620000000003 0.9982620000000003 0.25 1.0000\n O O2 1.0 0.9998920000000003 0.9998920000000003 0.75 1.0000\n O O3 1.0 0.9982620000000003 0.501738 0.25 1.0000\n O O4 1.0 0.9998920000000003 0.500108 0.75 1.0000\n O O5 1.0 0.501738 0.9982620000000003 0.25 1.0000\n O O6 1.0 0.500108 0.9998920000000003 0.75 1.0000\n O O7 1.0 0.501738 0.501738 0.25 1.0000\n O O8 1.0 0.500108 0.500108 0.75 1.0000\n O O9 1.0 0.25 0.9982620000000003 0.9982620000000003 1.0000\n O O10 1.0 0.25 0.9982620000000003 0.501738 1.0000\n O O11 1.0 0.25 0.501738 0.9982620000000003 1.0000\n O O12 1.0 0.25 0.501738 0.501738 1.0000\n O O13 1.0 0.75 0.9998920000000003 0.9998920000000003 1.0000\n O O14 1.0 0.75 0.9998920000000003 0.500108 1.0000\n O O15 1.0 0.75 0.500108 0.9998920000000003 1.0000\n O O16 1.0 0.75 0.500108 0.500108 1.0000\n O O17 1.0 0.9982620000000003 0.25 0.9982620000000003 1.0000\n O O18 1.0 0.9982620000000003 0.25 0.501738 1.0000\n O O19 1.0 0.9998920000000003 0.75 0.9998920000000003 1.0000\n O O20 1.0 0.9998920000000003 0.75 0.500108 1.0000\n O O21 1.0 0.501738 0.25 0.9982620000000003 1.0000\n O O22 1.0 0.501738 0.25 0.501738 1.0000\n O O23 1.0 0.500108 0.75 0.9998920000000003 1.0000\n O O24 1.0 0.500108 0.75 0.500108 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrCa7Mn8O24Os\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24 Os1\"\n_cell_length_a 7.618931\n_cell_length_b 7.618931\n_cell_length_c 7.618931\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.25 0.25 1.0000\n Ca Ca1 1.0 0.25 0.25 0.75 1.0000\n Ca Ca2 1.0 0.25 0.75 0.25 1.0000\n Ca Ca3 1.0 0.25 0.75 0.75 1.0000\n Ca Ca4 1.0 0.75 0.25 0.25 1.0000\n Ca Ca5 1.0 0.75 0.25 0.75 1.0000\n Ca Ca6 1.0 0.75 0.75 0.25 1.0000\n Ca Ca7 1.0 0.75 0.75 0.75 1.0000\n Mn Mn1 1.0 0.999635 0.999635 0.999635 1.0000\n Mn Mn2 1.0 0.999635 0.999635 0.5003650000000002 1.0000\n Mn Mn3 1.0 0.999635 0.5003650000000002 0.999635 1.0000\n Mn Mn4 1.0 0.999635 0.5003650000000002 0.5003650000000002 1.0000\n Mn Mn5 1.0 0.5003650000000002 0.999635 0.999635 1.0000\n Mn Mn6 1.0 0.5003650000000002 0.999635 0.5003650000000002 1.0000\n Mn Mn7 1.0 0.5003650000000002 0.5003650000000002 0.999635 1.0000\n Mn Mn8 1.0 0.5003650000000002 0.5003650000000002 0.5003650000000002 1.0000\n O O1 1.0 0.9982620000000003 0.9982620000000003 0.25 1.0000\n O O2 1.0 0.9998920000000003 0.9998920000000003 0.75 1.0000\n O O3 1.0 0.9982620000000003 0.501738 0.25 1.0000\n O O4 1.0 0.9998920000000003 0.500108 0.75 1.0000\n O O5 1.0 0.501738 0.9982620000000003 0.25 1.0000\n O O6 1.0 0.500108 0.9998920000000003 0.75 1.0000\n O O7 1.0 0.501738 0.501738 0.25 1.0000\n O O8 1.0 0.500108 0.500108 0.75 1.0000\n O O9 1.0 0.25 0.9982620000000003 0.9982620000000003 1.0000\n O O10 1.0 0.25 0.9982620000000003 0.501738 1.0000\n O O11 1.0 0.25 0.501738 0.9982620000000003 1.0000\n O O12 1.0 0.25 0.501738 0.501738 1.0000\n O O13 1.0 0.75 0.9998920000000003 0.9998920000000003 1.0000\n O O14 1.0 0.75 0.9998920000000003 0.500108 1.0000\n O O15 1.0 0.75 0.500108 0.9998920000000003 1.0000\n O O16 1.0 0.75 0.500108 0.500108 1.0000\n O O17 1.0 0.9982620000000003 0.25 0.9982620000000003 1.0000\n O O18 1.0 0.9982620000000003 0.25 0.501738 1.0000\n O O19 1.0 0.9998920000000003 0.75 0.9998920000000003 1.0000\n O O20 1.0 0.9998920000000003 0.75 0.500108 1.0000\n O O21 1.0 0.501738 0.25 0.9982620000000003 1.0000\n O O22 1.0 0.501738 0.25 0.501738 1.0000\n O O23 1.0 0.500108 0.75 0.9998920000000003 1.0000\n O O24 1.0 0.500108 0.75 0.500108 1.0000\n Os Os1 1.0 0.5013823930000001 0.31484453500000004 0.8693066770000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "344e1cb1-ec7c-4f7c-a527-7ae8b5b23755", "mp_id": "mp-755675", "action_prompt": "Insert a Tc atom in the line between atoms at indices 6 and 11, and the inserted atom must be 4.31 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4AlCr3O8\n_chemical_formula_sum \"Li4 Al1 Cr3 O8\"\n_cell_length_a 5.07750464\n_cell_length_b 5.915706729999999\n_cell_length_c 5.85155662\n_cell_angle_alpha 119.64187088\n_cell_angle_beta 90.00106798000002\n_cell_angle_gamma 73.41573531\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00016600000000007828 0.9997169999999997 0.9999680000000001 1.0000\n Li Li2 1.0 0.999834 0.00030100000000001073 0.500263 1.0000\n Li Li3 1.0 0.49893300000000007 0.0006670000000000015 0.250001 1.0000\n Li Li4 1.0 0.5010280000000001 0.9993279999999999 0.7493090000000001 1.0000\n Al Al1 1.0 4.3731049140908577e-17 0.5000189999999999 0.5007320000000001 1.0000\n Cr Cr1 1.0 0.500012 0.49996999999999997 0.25073900000000005 1.0000\n Cr Cr2 1.0 4.000000000034816e-06 0.5000389999999999 0.0019290000000000002 1.0000\n Cr Cr3 1.0 0.499985 0.500034 0.746348 1.0000\n O O1 1.0 0.7546559999999999 0.2784380000000001 0.38840600000000003 1.0000\n O O2 1.0 0.24536600000000003 0.7215269999999999 0.609942 1.0000\n O O3 1.0 0.25892200000000004 0.7276569999999998 0.11263300000000001 1.0000\n O O4 1.0 0.741124 0.272336 0.884941 1.0000\n O O5 1.0 0.23424200000000003 0.280382 0.631957 1.0000\n O O6 1.0 0.234844 0.27856699999999995 0.149923 1.0000\n O O7 1.0 0.765742 0.7196 0.851565 1.0000\n O O8 1.0 0.7651400000000002 0.721417 0.3713430000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4AlCr3O8Tc\n_chemical_formula_sum \"Li4 Al1 Cr3 O8 Tc1\"\n_cell_length_a 5.07750464\n_cell_length_b 5.915706729999999\n_cell_length_c 5.85155662\n_cell_angle_alpha 119.64187088\n_cell_angle_beta 90.00106798000002\n_cell_angle_gamma 73.41573531\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.00016600000000007828 0.9997169999999997 0.9999680000000001 1.0000\n Li Li2 1.0 0.999834 0.00030100000000001073 0.500263 1.0000\n Li Li3 1.0 0.49893300000000007 0.0006670000000000015 0.250001 1.0000\n Li Li4 1.0 0.5010280000000001 0.9993279999999999 0.7493090000000001 1.0000\n Al Al1 1.0 4.3731049140908577e-17 0.5000189999999999 0.5007320000000001 1.0000\n Cr Cr1 1.0 0.500012 0.49996999999999997 0.25073900000000005 1.0000\n Cr Cr2 1.0 4.000000000034816e-06 0.5000389999999999 0.0019290000000000002 1.0000\n Cr Cr3 1.0 0.499985 0.500034 0.746348 1.0000\n O O1 1.0 0.7546559999999999 0.2784380000000001 0.38840600000000003 1.0000\n O O2 1.0 0.24536600000000003 0.7215269999999999 0.609942 1.0000\n O O3 1.0 0.25892200000000004 0.7276569999999998 0.11263300000000001 1.0000\n O O4 1.0 0.741124 0.272336 0.884941 1.0000\n O O5 1.0 0.23424200000000003 0.280382 0.631957 1.0000\n O O6 1.0 0.234844 0.27856699999999995 0.149923 1.0000\n O O7 1.0 0.765742 0.7196 0.851565 1.0000\n O O8 1.0 0.7651400000000002 0.721417 0.3713430000000001 1.0000\n Tc Tc1 1.0 0.4676507199999999 0.356358407 0.559109572 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0bc4296b-b8e9-4acd-b7f8-278b06d94044", "mp_id": "mp-706913", "action_prompt": "Insert a Pm atom in the line between atoms at indices 8 and 25, and the inserted atom must be 1.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be2H16N4O20\n_chemical_formula_sum \"Be2 H16 N4 O20\"\n_cell_length_a 8.86449396\n_cell_length_b 8.86449396\n_cell_length_c 8.86449396\n_cell_angle_alpha 97.2495202\n_cell_angle_beta 97.2495202\n_cell_angle_gamma 138.38451916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.75 0.25 0.4999999999999999 1.0000\n Be Be2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.223864 0.468664 0.03562699999999998 1.0000\n H H2 1.0 0.026135999999999854 0.5617619999999999 0.7447989999999997 1.0000\n H H3 1.0 0.43303700000000017 0.188238 0.964373 1.0000\n H H4 1.0 0.816963 0.281336 0.255201 1.0000\n H H5 1.0 0.531336 0.566963 0.755201 1.0000\n H H6 1.0 0.7186640000000003 0.973864 0.535627 1.0000\n H H7 1.0 0.8117620000000001 0.776136 0.244799 1.0000\n H H8 1.0 0.43823800000000007 0.18303699999999998 0.46437299999999987 1.0000\n H H9 1.0 0.356546 0.964703 0.334366 1.0000\n H H10 1.0 0.893454 0.7278209999999999 0.108157 1.0000\n H H11 1.0 0.6303370000000001 0.02217899999999998 0.665634 1.0000\n H H12 1.0 0.619663 0.785297 0.891843 1.0000\n H H13 1.0 0.03529699999999999 0.369663 0.39184299999999994 1.0000\n H H14 1.0 0.21470299999999987 0.10654599999999984 0.8343659999999997 1.0000\n H H15 1.0 0.9778210000000002 0.6434539999999997 0.6081569999999996 1.0000\n H H16 1.0 0.272179 0.380337 0.165634 1.0000\n N N1 1.0 0.12500000000000017 0.677863 0.052863 1.0000\n N N2 1.0 0.6250000000000002 0.0721369999999999 0.947137 1.0000\n N N3 1.0 0.322137 0.375 0.447137 1.0000\n N N4 1.0 0.9278630000000001 0.8749999999999999 0.5528629999999997 1.0000\n O O1 1.0 0.125 0.568747 0.943747 1.0000\n O O2 1.0 0.6250000000000003 0.181253 0.056253 1.0000\n O O3 1.0 0.43125299999999983 0.3749999999999998 0.5562529999999997 1.0000\n O O4 1.0 0.8187469999999999 0.8749999999999999 0.443747 1.0000\n O O5 1.0 0.1865040000000001 0.699282 0.19772299999999993 1.0000\n O O6 1.0 0.06349600000000004 0.761219 0.012778 1.0000\n O O7 1.0 0.501559 0.988781 0.802277 1.0000\n O O8 1.0 0.748441 0.05071799999999989 0.9872219999999999 1.0000\n O O9 1.0 0.300718 0.498441 0.48722199999999993 1.0000\n O O10 1.0 0.9492820000000001 0.936504 0.697723 1.0000\n O O11 1.0 0.011219000000000012 0.813496 0.512778 1.0000\n O O12 1.0 0.238781 0.251559 0.302277 1.0000\n O O13 1.0 0.32868699999999995 0.4666159999999999 0.084913 1.0000\n O O14 1.0 0.9213129999999997 0.5062259999999998 0.6379289999999996 1.0000\n O O15 1.0 0.381704 0.243774 0.915087 1.0000\n O O16 1.0 0.8682960000000001 0.283384 0.362071 1.0000\n O O17 1.0 0.5333839999999999 0.6182959999999998 0.862071 1.0000\n O O18 1.0 0.716616 0.07868699999999999 0.584912 1.0000\n O O19 1.0 0.756226 0.671313 0.137929 1.0000\n O O20 1.0 0.49377400000000005 0.131704 0.415088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be2H16N4O20Pm\n_chemical_formula_sum \"Be2 H16 N4 O20 Pm1\"\n_cell_length_a 8.86449396\n_cell_length_b 8.86449396\n_cell_length_c 8.86449396\n_cell_angle_alpha 97.2495202\n_cell_angle_beta 97.2495202\n_cell_angle_gamma 138.38451916\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.75 0.25 0.4999999999999999 1.0000\n Be Be2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n H H1 1.0 0.223864 0.468664 0.03562699999999998 1.0000\n H H2 1.0 0.026135999999999854 0.5617619999999999 0.7447989999999997 1.0000\n H H3 1.0 0.43303700000000017 0.188238 0.964373 1.0000\n H H4 1.0 0.816963 0.281336 0.255201 1.0000\n H H5 1.0 0.531336 0.566963 0.755201 1.0000\n H H6 1.0 0.7186640000000003 0.973864 0.535627 1.0000\n H H7 1.0 0.8117620000000001 0.776136 0.244799 1.0000\n H H8 1.0 0.43823800000000007 0.18303699999999998 0.46437299999999987 1.0000\n H H9 1.0 0.356546 0.964703 0.334366 1.0000\n H H10 1.0 0.893454 0.7278209999999999 0.108157 1.0000\n H H11 1.0 0.6303370000000001 0.02217899999999998 0.665634 1.0000\n H H12 1.0 0.619663 0.785297 0.891843 1.0000\n H H13 1.0 0.03529699999999999 0.369663 0.39184299999999994 1.0000\n H H14 1.0 0.21470299999999987 0.10654599999999984 0.8343659999999997 1.0000\n H H15 1.0 0.9778210000000002 0.6434539999999997 0.6081569999999996 1.0000\n H H16 1.0 0.272179 0.380337 0.165634 1.0000\n N N1 1.0 0.12500000000000017 0.677863 0.052863 1.0000\n N N2 1.0 0.6250000000000002 0.0721369999999999 0.947137 1.0000\n N N3 1.0 0.322137 0.375 0.447137 1.0000\n N N4 1.0 0.9278630000000001 0.8749999999999999 0.5528629999999997 1.0000\n O O1 1.0 0.125 0.568747 0.943747 1.0000\n O O2 1.0 0.6250000000000003 0.181253 0.056253 1.0000\n O O3 1.0 0.43125299999999983 0.3749999999999998 0.5562529999999997 1.0000\n O O4 1.0 0.8187469999999999 0.8749999999999999 0.443747 1.0000\n O O5 1.0 0.1865040000000001 0.699282 0.19772299999999993 1.0000\n O O6 1.0 0.06349600000000004 0.761219 0.012778 1.0000\n O O7 1.0 0.501559 0.988781 0.802277 1.0000\n O O8 1.0 0.748441 0.05071799999999989 0.9872219999999999 1.0000\n O O9 1.0 0.300718 0.498441 0.48722199999999993 1.0000\n O O10 1.0 0.9492820000000001 0.936504 0.697723 1.0000\n O O11 1.0 0.011219000000000012 0.813496 0.512778 1.0000\n O O12 1.0 0.238781 0.251559 0.302277 1.0000\n O O13 1.0 0.32868699999999995 0.4666159999999999 0.084913 1.0000\n O O14 1.0 0.9213129999999997 0.5062259999999998 0.6379289999999996 1.0000\n O O15 1.0 0.381704 0.243774 0.915087 1.0000\n O O16 1.0 0.8682960000000001 0.283384 0.362071 1.0000\n O O17 1.0 0.5333839999999999 0.6182959999999998 0.862071 1.0000\n O O18 1.0 0.716616 0.07868699999999999 0.584912 1.0000\n O O19 1.0 0.756226 0.671313 0.137929 1.0000\n O O20 1.0 0.49377400000000005 0.131704 0.415088 1.0000\n Pm Pm1 1.0 0.8169309 0.8492953599999999 0.39202052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ebe8b37b-1cc2-4dcf-aec8-669cf10de608", "mp_id": "mp-1040902", "action_prompt": "Insert a Hs atom in the line between atoms at indices 13 and 18, and the inserted atom must be 11.01 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32\n_chemical_formula_sum \"Mg4 Cr8 P8 O32\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cr8P8O32Hs\n_chemical_formula_sum \"Mg4 Cr8 P8 O32 Hs1\"\n_cell_length_a 9.2256249\n_cell_length_b 9.2256249\n_cell_length_c 16.48756714\n_cell_angle_alpha 61.10839695\n_cell_angle_beta 61.10839695\n_cell_angle_gamma 31.811494750000012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.14605800000000024 0.574283 0.6249829999999997 1.0000\n Mg Mg2 1.0 0.4257169999999999 0.8539420000000001 0.875017 1.0000\n Mg Mg3 1.0 0.574283 0.14605799999999997 0.124983 1.0000\n Mg Mg4 1.0 0.8539419999999999 0.42571700000000007 0.375017 1.0000\n Cr Cr1 1.0 0.364554 0.836726 0.530662 1.0000\n Cr Cr2 1.0 0.1632739999999998 0.6354460000000001 0.969338 1.0000\n Cr Cr3 1.0 0.635446 0.16327400000000006 0.46933799999999987 1.0000\n Cr Cr4 1.0 4.813649098719184e-17 0.49999999999999994 0.49999999999999994 1.0000\n Cr Cr5 1.0 0.836726 0.36455400000000004 0.030662 1.0000\n Cr Cr6 1.0 0.683303 0.316697 0.25 1.0000\n Cr Cr7 1.0 0.3166970000000001 0.6833029999999999 0.75 1.0000\n Cr Cr8 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.4896699999999996 0.9362850000000001 0.642385 1.0000\n P P2 1.0 0.8083230000000001 0.22544099999999997 0.893006 1.0000\n P P3 1.0 0.5103299999999998 0.063715 0.357615 1.0000\n P P4 1.0 0.22544100000000003 0.808323 0.393006 1.0000\n P P5 1.0 0.9362850000000001 0.48966999999999994 0.142385 1.0000\n P P6 1.0 0.06371500000000019 0.5103299999999998 0.857615 1.0000\n P P7 1.0 0.1916770000000001 0.774559 0.106994 1.0000\n P P8 1.0 0.7745589999999999 0.19167700000000004 0.606994 1.0000\n O O1 1.0 0.18756899999999993 0.29721000000000014 0.3944569999999999 1.0000\n O O2 1.0 0.6010940000000001 0.22248599999999996 0.584305 1.0000\n O O3 1.0 0.29721 0.187569 0.894457 1.0000\n O O4 1.0 0.671764 0.174264 0.978512 1.0000\n O O5 1.0 0.650037 0.8012969999999999 0.437429 1.0000\n O O6 1.0 0.6802910000000002 0.385782 0.806435 1.0000\n O O7 1.0 0.8257359999999999 0.328236 0.521488 1.0000\n O O8 1.0 0.924477 0.12685800000000003 0.37990899999999994 1.0000\n O O9 1.0 0.328236 0.825736 0.021488 1.0000\n O O10 1.0 0.7775140000000001 0.3989059999999999 0.915695 1.0000\n O O11 1.0 0.6069479999999999 0.143297 0.358357 1.0000\n O O12 1.0 0.988027 0.41673099999999996 0.236374 1.0000\n O O13 1.0 0.3989060000000001 0.7775139999999999 0.415695 1.0000\n O O14 1.0 0.12685799999999994 0.9244770000000001 0.879909 1.0000\n O O15 1.0 0.8124310000000001 0.7027900000000001 0.605543 1.0000\n O O16 1.0 0.39305200000000007 0.8567029999999999 0.641643 1.0000\n O O17 1.0 0.4167309999999999 0.9880270000000001 0.7363739999999999 1.0000\n O O18 1.0 0.17426400000000009 0.671764 0.478512 1.0000\n O O19 1.0 0.1432969999999999 0.606948 0.858357 1.0000\n O O20 1.0 0.011972999999999992 0.583269 0.763626 1.0000\n O O21 1.0 0.8731420000000001 0.07552300000000003 0.120091 1.0000\n O O22 1.0 0.8012969999999998 0.650037 0.937429 1.0000\n O O23 1.0 0.07552299999999992 0.8731420000000002 0.6200909999999997 1.0000\n O O24 1.0 0.38578199999999985 0.6802910000000001 0.306435 1.0000\n O O25 1.0 0.2224859999999999 0.6010940000000001 0.084305 1.0000\n O O26 1.0 0.70279 0.812431 0.105543 1.0000\n O O27 1.0 0.583269 0.011972999999999989 0.263626 1.0000\n O O28 1.0 0.19870299999999996 0.349963 0.062571 1.0000\n O O29 1.0 0.349963 0.19870300000000002 0.562571 1.0000\n O O30 1.0 0.6142179999999999 0.3197090000000001 0.693565 1.0000\n O O31 1.0 0.31970899999999997 0.614218 0.193565 1.0000\n O O32 1.0 0.856703 0.393052 0.14164299999999996 1.0000\n Hs Hs1 1.0 0.30883974000000003 0.67022658 0.25633627999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5153743-b7dd-4c17-80da-0f0871538719", "mp_id": "mp-1041051", "action_prompt": "Insert a Rf atom in the line between atoms at indices 11 and 22, and the inserted atom must be 0.67 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6V12O24\n_chemical_formula_sum \"Ca6 V12 O24\"\n_cell_length_a 6.30176056\n_cell_length_b 6.30176056\n_cell_length_c 15.47552296\n_cell_angle_alpha 89.87511083999999\n_cell_angle_beta 89.87511083999999\n_cell_angle_gamma 59.88871945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8333380000000001 0.833338 0.044818 1.0000\n Ca Ca2 1.0 0.500641 0.5006409999999999 0.377528 1.0000\n Ca Ca3 1.0 0.4995990000000001 0.49959899999999996 0.0007009999999999997 1.0000\n Ca Ca4 1.0 0.1664420000000001 0.16644199999999998 0.710219 1.0000\n Ca Ca5 1.0 0.8330260000000003 0.8330259999999999 0.287556 1.0000\n Ca Ca6 1.0 0.5001830000000002 0.500183 0.625853 1.0000\n V V1 1.0 0.33559900000000004 0.829759 0.1696459999999999 1.0000\n V V2 1.0 0.33486400000000005 0.33486399999999994 0.1699289999999999 1.0000\n V V3 1.0 0.999726 0.500531 0.4995029999999998 1.0000\n V V4 1.0 0.829759 0.335599 0.1696459999999999 1.0000\n V V5 1.0 0.166574 0.166574 0.3348979999999998 1.0000\n V V6 1.0 0.0010170000000000003 0.0010169999999999997 0.4993379999999999 1.0000\n V V7 1.0 0.668687 0.158836 0.8310739999999996 1.0000\n V V8 1.0 0.5005310000000001 0.9997259999999999 0.4995029999999998 1.0000\n V V9 1.0 0.158836 0.668687 0.8310739999999996 1.0000\n V V10 1.0 0.833836 0.8338359999999998 0.663028 1.0000\n V V11 1.0 0.6705040000000003 0.670504 0.831127 1.0000\n V V12 1.0 0.16669100000000003 0.166691 0.9555429999999997 1.0000\n O O1 1.0 0.6506660000000003 0.650666 0.103781 1.0000\n O O2 1.0 0.4997920000000002 0.49979199999999996 0.2381439999999999 1.0000\n O O3 1.0 0.1979110000000001 0.651524 0.10388599999999996 1.0000\n O O4 1.0 0.6515240000000002 0.19791099999999998 0.10388599999999996 1.0000\n O O5 1.0 0.02859900000000007 0.44485599999999986 0.24484499999999992 1.0000\n O O6 1.0 0.3078310000000001 0.307831 0.419915 1.0000\n O O7 1.0 0.444856 0.028599 0.24484499999999992 1.0000\n O O8 1.0 0.16697300000000004 0.166973 0.08076199999999997 1.0000\n O O9 1.0 0.877884 0.312876 0.42730899999999983 1.0000\n O O10 1.0 0.17323200000000002 0.17323199999999997 0.566817 1.0000\n O O11 1.0 0.02781000000000001 0.027809999999999994 0.2457179999999999 1.0000\n O O12 1.0 0.31287600000000004 0.8778839999999998 0.42730899999999983 1.0000\n O O13 1.0 0.6932210000000001 0.12294499999999998 0.575256 1.0000\n O O14 1.0 0.9744230000000002 0.9744229999999998 0.751758 1.0000\n O O15 1.0 0.12294500000000007 0.6932209999999999 0.575256 1.0000\n O O16 1.0 0.827448 0.8274479999999999 0.4323759999999998 1.0000\n O O17 1.0 0.834564 0.8345639999999999 0.8977329999999997 1.0000\n O O18 1.0 0.55047 0.969036 0.7542119999999997 1.0000\n O O19 1.0 0.691088 0.691088 0.579341 1.0000\n O O20 1.0 0.969036 0.55047 0.7542119999999997 1.0000\n O O21 1.0 0.329487 0.832387 0.9033269999999999 1.0000\n O O22 1.0 0.4990470000000001 0.499047 0.76999 1.0000\n O O23 1.0 0.8323870000000002 0.329487 0.9033269999999999 1.0000\n O O24 1.0 0.33373300000000006 0.33373299999999995 0.9038589999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6V12O24Rf\n_chemical_formula_sum \"Ca6 V12 O24 Rf1\"\n_cell_length_a 6.30176056\n_cell_length_b 6.30176056\n_cell_length_c 15.47552296\n_cell_angle_alpha 89.87511083999999\n_cell_angle_beta 89.87511083999999\n_cell_angle_gamma 59.88871945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.8333380000000001 0.833338 0.044818 1.0000\n Ca Ca2 1.0 0.500641 0.5006409999999999 0.377528 1.0000\n Ca Ca3 1.0 0.4995990000000001 0.49959899999999996 0.0007009999999999997 1.0000\n Ca Ca4 1.0 0.1664420000000001 0.16644199999999998 0.710219 1.0000\n Ca Ca5 1.0 0.8330260000000003 0.8330259999999999 0.287556 1.0000\n Ca Ca6 1.0 0.5001830000000002 0.500183 0.625853 1.0000\n V V1 1.0 0.33559900000000004 0.829759 0.1696459999999999 1.0000\n V V2 1.0 0.33486400000000005 0.33486399999999994 0.1699289999999999 1.0000\n V V3 1.0 0.999726 0.500531 0.4995029999999998 1.0000\n V V4 1.0 0.829759 0.335599 0.1696459999999999 1.0000\n V V5 1.0 0.166574 0.166574 0.3348979999999998 1.0000\n V V6 1.0 0.0010170000000000003 0.0010169999999999997 0.4993379999999999 1.0000\n V V7 1.0 0.668687 0.158836 0.8310739999999996 1.0000\n V V8 1.0 0.5005310000000001 0.9997259999999999 0.4995029999999998 1.0000\n V V9 1.0 0.158836 0.668687 0.8310739999999996 1.0000\n V V10 1.0 0.833836 0.8338359999999998 0.663028 1.0000\n V V11 1.0 0.6705040000000003 0.670504 0.831127 1.0000\n V V12 1.0 0.16669100000000003 0.166691 0.9555429999999997 1.0000\n O O1 1.0 0.6506660000000003 0.650666 0.103781 1.0000\n O O2 1.0 0.4997920000000002 0.49979199999999996 0.2381439999999999 1.0000\n O O3 1.0 0.1979110000000001 0.651524 0.10388599999999996 1.0000\n O O4 1.0 0.6515240000000002 0.19791099999999998 0.10388599999999996 1.0000\n O O5 1.0 0.02859900000000007 0.44485599999999986 0.24484499999999992 1.0000\n O O6 1.0 0.3078310000000001 0.307831 0.419915 1.0000\n O O7 1.0 0.444856 0.028599 0.24484499999999992 1.0000\n O O8 1.0 0.16697300000000004 0.166973 0.08076199999999997 1.0000\n O O9 1.0 0.877884 0.312876 0.42730899999999983 1.0000\n O O10 1.0 0.17323200000000002 0.17323199999999997 0.566817 1.0000\n O O11 1.0 0.02781000000000001 0.027809999999999994 0.2457179999999999 1.0000\n O O12 1.0 0.31287600000000004 0.8778839999999998 0.42730899999999983 1.0000\n O O13 1.0 0.6932210000000001 0.12294499999999998 0.575256 1.0000\n O O14 1.0 0.9744230000000002 0.9744229999999998 0.751758 1.0000\n O O15 1.0 0.12294500000000007 0.6932209999999999 0.575256 1.0000\n O O16 1.0 0.827448 0.8274479999999999 0.4323759999999998 1.0000\n O O17 1.0 0.834564 0.8345639999999999 0.8977329999999997 1.0000\n O O18 1.0 0.55047 0.969036 0.7542119999999997 1.0000\n O O19 1.0 0.691088 0.691088 0.579341 1.0000\n O O20 1.0 0.969036 0.55047 0.7542119999999997 1.0000\n O O21 1.0 0.329487 0.832387 0.9033269999999999 1.0000\n O O22 1.0 0.4990470000000001 0.499047 0.76999 1.0000\n O O23 1.0 0.8323870000000002 0.329487 0.9033269999999999 1.0000\n O O24 1.0 0.33373300000000006 0.33373299999999995 0.9038589999999996 1.0000\n Rf Rf1 1.0 0.0048233160000000054 0.062266781999999986 0.46421796599999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "482a69de-3859-41e2-9848-5ce9b15f6367", "mp_id": "mp-542493", "action_prompt": "Insert a Mn atom in the line between atoms at indices 21 and 9, and the inserted atom must be 1.10 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc10Co8Si20\n_chemical_formula_sum \"Sc10 Co8 Si20\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc10Co8Si20Mn\n_chemical_formula_sum \"Sc10 Co8 Si20 Mn1\"\n_cell_length_a 11.95411681\n_cell_length_b 11.95413612\n_cell_length_c 3.9187231999999996\n_cell_angle_alpha 90.00000677\n_cell_angle_beta 90.00000261\n_cell_angle_gamma 89.99945552\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.9999882200000001 0.9999937499999999 0.9999998800000002 1.0000\n Sc Sc2 1.0 0.50000092 0.5000084 1.0000000000000012e-08 1.0000\n Sc Sc3 1.0 0.67651271 0.17650007 0.49999968000000017 1.0000\n Sc Sc4 1.0 0.17647788 0.3235182 0.5000005200000003 1.0000\n Sc Sc5 1.0 0.8235212700000001 0.6764894999999999 0.4999999800000001 1.0000\n Sc Sc6 1.0 0.32349274 0.8234922099999997 0.5000000200000003 1.0000\n Sc Sc7 1.0 0.88856867 0.3885656399999999 0.49999958000000017 1.0000\n Sc Sc8 1.0 0.3885439 0.11145436999999997 0.4999999700000002 1.0000\n Sc Sc9 1.0 0.61146561 0.88854052 0.4999999100000001 1.0000\n Sc Sc10 1.0 0.11142822 0.61143904 0.5000003 1.0000\n Co Co1 1.0 0.5247898200000001 0.2545269 6.000000000000002e-08 1.0000\n Co Co2 1.0 0.25451533 0.47521212 0.9999998300000003 1.0000\n Co Co3 1.0 0.7454853300000001 0.52479269 1.800000000000001e-07 1.0000\n Co Co4 1.0 0.4752119500000001 0.74547228 0.9999998700000002 1.0000\n Co Co5 1.0 0.9752076800000001 0.75451749 1.4000000000000006e-07 1.0000\n Co Co6 1.0 0.02478758 0.24548278999999998 0.9999998700000002 1.0000\n Co Co7 1.0 0.7545301200000001 0.02478761 0.9999999900000002 1.0000\n Co Co8 1.0 0.24546977 0.9752098399999999 3.0000000000000015e-07 1.0000\n Si Si1 1.0 0.5684167 0.06840811 0.9999998800000002 1.0000\n Si Si2 1.0 0.06840349 0.43159389 0.9999999900000002 1.0000\n Si Si3 1.0 0.93159378 0.56841246 8.000000000000004e-08 1.0000\n Si Si4 1.0 0.4315905300000001 0.93158574 0.9999999600000001 1.0000\n Si Si5 1.0 0.19844426 0.156104 4.000000000000002e-08 1.0000\n Si Si6 1.0 0.15608576 0.80153253 0.9999998800000002 1.0000\n Si Si7 1.0 0.84391116 0.19846396 1.2000000000000007e-07 1.0000\n Si Si8 1.0 0.8015541500000001 0.8438947799999998 4.000000000000002e-08 1.0000\n Si Si9 1.0 0.3015323 0.65609293 0.9999999600000001 1.0000\n Si Si10 1.0 0.69846984 0.3439102399999999 0.9999999700000001 1.0000\n Si Si11 1.0 0.6561083 0.6984517699999999 0.0 1.0000\n Si Si12 1.0 0.34389444 0.30155004 1.0000000000000012e-08 1.0000\n Si Si13 1.0 0.00149515 0.165354 0.49999981000000016 1.0000\n Si Si14 1.0 0.1653362 0.99850489 0.50000024 1.0000\n Si Si15 1.0 0.83465967 0.0014931599999999999 0.4999999500000002 1.0000\n Si Si16 1.0 0.99850207 0.83464285 0.5000000500000004 1.0000\n Si Si17 1.0 0.49850557 0.66534135 0.4999998800000002 1.0000\n Si Si18 1.0 0.5014936 0.33465904999999996 0.50000006 1.0000\n Si Si19 1.0 0.66535892 0.50149583 0.50000006 1.0000\n Si Si20 1.0 0.33464438 0.49850699999999987 0.49999992000000015 1.0000\n Mn Mn1 1.0 0.3704395287900001 0.8704377202999999 0.09550002494000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ddbf4693-e515-4d3d-ab83-b2eabbc6393b", "mp_id": "mp-23137", "action_prompt": "Insert a Sm atom in the line between atoms at indices 5 and 6, and the inserted atom must be 3.93 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YBiO6\n_chemical_formula_sum \"Ba2 Y1 Bi1 O6\"\n_cell_length_a 6.16635721\n_cell_length_b 6.16635721\n_cell_length_c 6.16635721\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.7499999999999999 0.75 1.0000\n Ba Ba2 1.0 0.24999999999999994 0.24999999999999994 0.25 1.0000\n Y Y1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.24396599999999968 0.243966 0.756034 1.0000\n O O2 1.0 0.24396600000000004 0.7560339999999999 0.243966 1.0000\n O O3 1.0 0.7560339999999999 0.243966 0.756034 1.0000\n O O4 1.0 0.7560339999999999 0.243966 0.243966 1.0000\n O O5 1.0 0.7560339999999999 0.7560339999999999 0.243966 1.0000\n O O6 1.0 0.24396600000000004 0.7560339999999998 0.756034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YBiO6Sm\n_chemical_formula_sum \"Ba2 Y1 Bi1 O6 Sm1\"\n_cell_length_a 6.16635721\n_cell_length_b 6.16635721\n_cell_length_c 6.16635721\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.7499999999999999 0.75 1.0000\n Ba Ba2 1.0 0.24999999999999994 0.24999999999999994 0.25 1.0000\n Y Y1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.24396599999999968 0.243966 0.756034 1.0000\n O O2 1.0 0.24396600000000004 0.7560339999999999 0.243966 1.0000\n O O3 1.0 0.7560339999999999 0.243966 0.756034 1.0000\n O O4 1.0 0.7560339999999999 0.243966 0.243966 1.0000\n O O5 1.0 0.7560339999999999 0.7560339999999999 0.243966 1.0000\n O O6 1.0 0.24396600000000004 0.7560339999999998 0.756034 1.0000\n Sm Sm1 1.0 0.694073772 0.3059262279999999 0.6940737720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67d55208-2db6-4ad8-9171-5792b5094075", "mp_id": "mp-1223688", "action_prompt": "Insert a Li atom in the line between atoms at indices 32 and 36, and the inserted atom must be 2.92 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Fe10Bi8O30\n_chemical_formula_sum \"La2 Fe10 Bi8 O30\"\n_cell_length_a 5.583138\n_cell_length_b 12.52827421\n_cell_length_c 9.677179550000002\n_cell_angle_alpha 97.24303101\n_cell_angle_beta 106.78181927\n_cell_angle_gamma 102.87975701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37070399999999987 0.173119 0.567239 1.0000\n La La2 1.0 0.16874500000000003 0.5660390000000001 0.768493 1.0000\n Fe Fe1 1.0 0.515065 0.11414100000000002 0.913205 1.0000\n Fe Fe2 1.0 0.309655 0.508014 0.108633 1.0000\n Fe Fe3 1.0 0.10319900000000007 0.9052670000000002 0.3045050000000001 1.0000\n Fe Fe4 1.0 0.9047569999999999 0.306987 0.507707 1.0000\n Fe Fe5 1.0 0.7123599999999999 0.711253 0.710854 1.0000\n Fe Fe6 1.0 0.606683 0.40775100000000003 0.808012 1.0000\n Fe Fe7 1.0 0.4045659999999999 0.805908 0.008186 1.0000\n Fe Fe8 1.0 0.205959 0.206993 0.208503 1.0000\n Fe Fe9 1.0 0.012537000000000081 0.6131810000000001 0.409227 1.0000\n Fe Fe10 1.0 0.814505 0.01041700000000001 0.610953 1.0000\n Bi Bi1 1.0 0.085228 0.28690000000000004 0.890025 1.0000\n Bi Bi2 1.0 0.8760750000000002 0.6835770000000002 0.080787 1.0000\n Bi Bi3 1.0 0.682782 0.08562700000000001 0.282146 1.0000\n Bi Bi4 1.0 0.48590600000000006 0.4829660000000002 0.48099 1.0000\n Bi Bi5 1.0 0.2917690000000001 0.8841040000000002 0.689485 1.0000\n Bi Bi6 1.0 0.9906510000000001 0.9835700000000002 0.9898550000000002 1.0000\n Bi Bi7 1.0 0.7882699999999999 0.38717800000000013 0.18852300000000002 1.0000\n Bi Bi8 1.0 0.5834229999999999 0.78836 0.382232 1.0000\n O O1 1.0 0.3721140000000002 0.950274 0.939904 1.0000\n O O2 1.0 0.780567 0.15189700000000003 0.540903 1.0000\n O O3 1.0 0.5786789999999998 0.549792 0.7404 1.0000\n O O4 1.0 0.17234300000000002 0.3480480000000001 0.142076 1.0000\n O O5 1.0 0.9709099999999999 0.751654 0.33640400000000004 1.0000\n O O6 1.0 0.19411999999999985 0.059730000000000005 0.717422 1.0000\n O O7 1.0 0.582294 0.257772 0.327973 1.0000\n O O8 1.0 0.38535100000000017 0.6582890000000002 0.520849 1.0000\n O O9 1.0 0.9939269999999999 0.459063 0.924871 1.0000\n O O10 1.0 0.7924500000000001 0.8592410000000003 0.12236799999999999 1.0000\n O O11 1.0 0.680866 0.03004400000000001 0.778842 1.0000\n O O12 1.0 0.0730379999999999 0.228863 0.37738 1.0000\n O O13 1.0 0.877611 0.628655 0.5763 1.0000\n O O14 1.0 0.475924 0.43293600000000004 0.980598 1.0000\n O O15 1.0 0.2773669999999999 0.833936 0.180712 1.0000\n O O16 1.0 0.497255 0.762058 0.822013 1.0000\n O O17 1.0 0.8944889999999998 0.961541 0.415957 1.0000\n O O18 1.0 0.708371 0.367352 0.622536 1.0000\n O O19 1.0 0.29385399999999984 0.159044 0.0289 1.0000\n O O20 1.0 0.08903899999999988 0.555403 0.217883 1.0000\n O O21 1.0 0.817589 0.8497110000000002 0.633562 1.0000\n O O22 1.0 0.216164 0.05106900000000002 0.245332 1.0000\n O O23 1.0 0.017268000000000044 0.44776600000000005 0.44395400000000007 1.0000\n O O24 1.0 0.616024 0.2520710000000001 0.8442420000000002 1.0000\n O O25 1.0 0.423673 0.64887 0.047301 1.0000\n O O26 1.0 0.423515 0.9341570000000002 0.476025 1.0000\n O O27 1.0 0.8387679999999998 0.130791 0.082149 1.0000\n O O28 1.0 0.625385 0.529406 0.276438 1.0000\n O O29 1.0 0.21961899999999998 0.33868 0.67839 1.0000\n O O30 1.0 0.029589999999999964 0.731536 0.879752 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Fe10Bi8O30Li\n_chemical_formula_sum \"La2 Fe10 Bi8 O30 Li1\"\n_cell_length_a 5.583138\n_cell_length_b 12.52827421\n_cell_length_c 9.677179550000002\n_cell_angle_alpha 97.24303101\n_cell_angle_beta 106.78181927\n_cell_angle_gamma 102.87975701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37070399999999987 0.173119 0.567239 1.0000\n La La2 1.0 0.16874500000000003 0.5660390000000001 0.768493 1.0000\n Fe Fe1 1.0 0.515065 0.11414100000000002 0.913205 1.0000\n Fe Fe2 1.0 0.309655 0.508014 0.108633 1.0000\n Fe Fe3 1.0 0.10319900000000007 0.9052670000000002 0.3045050000000001 1.0000\n Fe Fe4 1.0 0.9047569999999999 0.306987 0.507707 1.0000\n Fe Fe5 1.0 0.7123599999999999 0.711253 0.710854 1.0000\n Fe Fe6 1.0 0.606683 0.40775100000000003 0.808012 1.0000\n Fe Fe7 1.0 0.4045659999999999 0.805908 0.008186 1.0000\n Fe Fe8 1.0 0.205959 0.206993 0.208503 1.0000\n Fe Fe9 1.0 0.012537000000000081 0.6131810000000001 0.409227 1.0000\n Fe Fe10 1.0 0.814505 0.01041700000000001 0.610953 1.0000\n Bi Bi1 1.0 0.085228 0.28690000000000004 0.890025 1.0000\n Bi Bi2 1.0 0.8760750000000002 0.6835770000000002 0.080787 1.0000\n Bi Bi3 1.0 0.682782 0.08562700000000001 0.282146 1.0000\n Bi Bi4 1.0 0.48590600000000006 0.4829660000000002 0.48099 1.0000\n Bi Bi5 1.0 0.2917690000000001 0.8841040000000002 0.689485 1.0000\n Bi Bi6 1.0 0.9906510000000001 0.9835700000000002 0.9898550000000002 1.0000\n Bi Bi7 1.0 0.7882699999999999 0.38717800000000013 0.18852300000000002 1.0000\n Bi Bi8 1.0 0.5834229999999999 0.78836 0.382232 1.0000\n O O1 1.0 0.3721140000000002 0.950274 0.939904 1.0000\n O O2 1.0 0.780567 0.15189700000000003 0.540903 1.0000\n O O3 1.0 0.5786789999999998 0.549792 0.7404 1.0000\n O O4 1.0 0.17234300000000002 0.3480480000000001 0.142076 1.0000\n O O5 1.0 0.9709099999999999 0.751654 0.33640400000000004 1.0000\n O O6 1.0 0.19411999999999985 0.059730000000000005 0.717422 1.0000\n O O7 1.0 0.582294 0.257772 0.327973 1.0000\n O O8 1.0 0.38535100000000017 0.6582890000000002 0.520849 1.0000\n O O9 1.0 0.9939269999999999 0.459063 0.924871 1.0000\n O O10 1.0 0.7924500000000001 0.8592410000000003 0.12236799999999999 1.0000\n O O11 1.0 0.680866 0.03004400000000001 0.778842 1.0000\n O O12 1.0 0.0730379999999999 0.228863 0.37738 1.0000\n O O13 1.0 0.877611 0.628655 0.5763 1.0000\n O O14 1.0 0.475924 0.43293600000000004 0.980598 1.0000\n O O15 1.0 0.2773669999999999 0.833936 0.180712 1.0000\n O O16 1.0 0.497255 0.762058 0.822013 1.0000\n O O17 1.0 0.8944889999999998 0.961541 0.415957 1.0000\n O O18 1.0 0.708371 0.367352 0.622536 1.0000\n O O19 1.0 0.29385399999999984 0.159044 0.0289 1.0000\n O O20 1.0 0.08903899999999988 0.555403 0.217883 1.0000\n O O21 1.0 0.817589 0.8497110000000002 0.633562 1.0000\n O O22 1.0 0.216164 0.05106900000000002 0.245332 1.0000\n O O23 1.0 0.017268000000000044 0.44776600000000005 0.44395400000000007 1.0000\n O O24 1.0 0.616024 0.2520710000000001 0.8442420000000002 1.0000\n O O25 1.0 0.423673 0.64887 0.047301 1.0000\n O O26 1.0 0.423515 0.9341570000000002 0.476025 1.0000\n O O27 1.0 0.8387679999999998 0.130791 0.082149 1.0000\n O O28 1.0 0.625385 0.529406 0.276438 1.0000\n O O29 1.0 0.21961899999999998 0.33868 0.67839 1.0000\n O O30 1.0 0.029589999999999964 0.731536 0.879752 1.0000\n Li Li1 1.0 0.888294774 0.839371838 0.47480288100000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26e75d6a-b225-41cd-b3de-44bdf35fc7f4", "mp_id": "mp-1522181", "action_prompt": "Insert a H atom in the line between atoms at indices 14 and 4, and the inserted atom must be 5.42 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaLaSe4O12\n_chemical_formula_sum \"Na1 La1 Se4 O12\"\n_cell_length_a 6.15485582\n_cell_length_b 6.15485582\n_cell_length_c 7.40850818\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.01424357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97850535 0.02149465 0.5 1.0000\n La La1 1.0 0.43257609 0.56742391 0.0 1.0000\n Se Se1 1.0 0.47497664 0.05207953 0.2544846600000001 1.0000\n Se Se2 1.0 0.47497664 0.05207953 0.7455153400000003 1.0000\n Se Se3 1.0 0.9479204699999999 0.52502336 0.7455153400000003 1.0000\n Se Se4 1.0 0.9479204699999999 0.52502336 0.2544846600000001 1.0000\n O O1 1.0 0.33308016 0.24739478000000004 0.23556352000000008 1.0000\n O O2 1.0 0.75260522 0.66691984 0.23556352000000008 1.0000\n O O3 1.0 0.75260522 0.66691984 0.76443648 1.0000\n O O4 1.0 0.33308016 0.24739478000000004 0.76443648 1.0000\n O O5 1.0 0.24276119999999998 0.7572388 0.21626793000000008 1.0000\n O O6 1.0 0.78072354 0.21927645999999998 0.2828777 1.0000\n O O7 1.0 0.78072354 0.21927645999999998 0.7171223 1.0000\n O O8 1.0 0.24276119999999998 0.7572388 0.78373207 1.0000\n O O9 1.0 0.53891433 0.9962984599999999 0.0 1.0000\n O O10 1.0 0.44391 0.9717417599999999 0.5 1.0000\n O O11 1.0 0.0037015400000000006 0.46108567 0.0 1.0000\n O O12 1.0 0.028258240000000007 0.55609 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaLaSe4O12H\n_chemical_formula_sum \"Na1 La1 Se4 O12 H1\"\n_cell_length_a 6.15485582\n_cell_length_b 6.15485582\n_cell_length_c 7.40850818\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.01424357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97850535 0.02149465 0.5 1.0000\n La La1 1.0 0.43257609 0.56742391 0.0 1.0000\n Se Se1 1.0 0.47497664 0.05207953 0.2544846600000001 1.0000\n Se Se2 1.0 0.47497664 0.05207953 0.7455153400000003 1.0000\n Se Se3 1.0 0.9479204699999999 0.52502336 0.7455153400000003 1.0000\n Se Se4 1.0 0.9479204699999999 0.52502336 0.2544846600000001 1.0000\n O O1 1.0 0.33308016 0.24739478000000004 0.23556352000000008 1.0000\n O O2 1.0 0.75260522 0.66691984 0.23556352000000008 1.0000\n O O3 1.0 0.75260522 0.66691984 0.76443648 1.0000\n O O4 1.0 0.33308016 0.24739478000000004 0.76443648 1.0000\n O O5 1.0 0.24276119999999998 0.7572388 0.21626793000000008 1.0000\n O O6 1.0 0.78072354 0.21927645999999998 0.2828777 1.0000\n O O7 1.0 0.78072354 0.21927645999999998 0.7171223 1.0000\n O O8 1.0 0.24276119999999998 0.7572388 0.78373207 1.0000\n O O9 1.0 0.53891433 0.9962984599999999 0.0 1.0000\n O O10 1.0 0.44391 0.9717417599999999 0.5 1.0000\n O O11 1.0 0.0037015400000000006 0.46108567 0.0 1.0000\n O O12 1.0 0.028258240000000007 0.55609 0.5 1.0000\n H H1 1.0 0.85466707008 0.6324740828000001 0.5755378424800003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4e3dd375-20a9-4aea-b5a7-bc393ad2a860", "mp_id": "mp-758131", "action_prompt": "Insert a Rf atom in the line between atoms at indices 14 and 10, and the inserted atom must be 1.54 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2P2H14N4O10\n_chemical_formula_sum \"V2 P2 H14 N4 O10\"\n_cell_length_a 4.959453\n_cell_length_b 6.907673\n_cell_length_c 8.562102240000002\n_cell_angle_alpha 89.04946141\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.338363 0.638863 0.661062 1.0000\n V V2 1.0 0.838363 0.36113699999999993 0.338938 1.0000\n P P1 1.0 0.292664 0.634059 0.276461 1.0000\n P P2 1.0 0.792664 0.365941 0.723539 1.0000\n H H1 1.0 0.761582 0.9422530000000001 0.9346780000000001 1.0000\n H H2 1.0 0.565343 0.91536 0.48132400000000003 1.0000\n H H3 1.0 0.723087 0.909129 0.650943 1.0000\n H H4 1.0 0.956984 0.8215089999999999 0.068488 1.0000\n H H5 1.0 0.62076 0.830058 0.093571 1.0000\n H H6 1.0 0.802721 0.752439 0.511261 1.0000\n H H7 1.0 0.746848 0.697984 0.9461990000000001 1.0000\n H H8 1.0 0.246848 0.302016 0.053801 1.0000\n H H9 1.0 0.302721 0.247561 0.48873900000000003 1.0000\n H H10 1.0 0.12076 0.169942 0.906429 1.0000\n H H11 1.0 0.456984 0.178491 0.931512 1.0000\n H H12 1.0 0.22308699999999998 0.090871 0.349057 1.0000\n H H13 1.0 0.065343 0.08464000000000002 0.518676 1.0000\n H H14 1.0 0.261582 0.057747 0.065322 1.0000\n N N1 1.0 0.647065 0.8243740000000002 0.563987 1.0000\n N N2 1.0 0.772007 0.823849 0.010283 1.0000\n N N3 1.0 0.272007 0.176151 0.989717 1.0000\n N N4 1.0 0.147065 0.17562600000000003 0.436013 1.0000\n O O1 1.0 0.256535 0.8322920000000001 0.19731 1.0000\n O O2 1.0 0.200538 0.818575 0.753762 1.0000\n O O3 1.0 0.17143 0.627243 0.447978 1.0000\n O O4 1.0 0.595655 0.582628 0.278079 1.0000\n O O5 1.0 0.622624 0.525947 0.80596 1.0000\n O O6 1.0 0.12262399999999998 0.474053 0.19404 1.0000\n O O7 1.0 0.095655 0.417372 0.721921 1.0000\n O O8 1.0 0.67143 0.372757 0.552022 1.0000\n O O9 1.0 0.700538 0.181425 0.246238 1.0000\n O O10 1.0 0.756535 0.167708 0.80269 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2P2H14N4O10Rf\n_chemical_formula_sum \"V2 P2 H14 N4 O10 Rf1\"\n_cell_length_a 4.959453\n_cell_length_b 6.907673\n_cell_length_c 8.562102240000002\n_cell_angle_alpha 89.04946141\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.338363 0.638863 0.661062 1.0000\n V V2 1.0 0.838363 0.36113699999999993 0.338938 1.0000\n P P1 1.0 0.292664 0.634059 0.276461 1.0000\n P P2 1.0 0.792664 0.365941 0.723539 1.0000\n H H1 1.0 0.761582 0.9422530000000001 0.9346780000000001 1.0000\n H H2 1.0 0.565343 0.91536 0.48132400000000003 1.0000\n H H3 1.0 0.723087 0.909129 0.650943 1.0000\n H H4 1.0 0.956984 0.8215089999999999 0.068488 1.0000\n H H5 1.0 0.62076 0.830058 0.093571 1.0000\n H H6 1.0 0.802721 0.752439 0.511261 1.0000\n H H7 1.0 0.746848 0.697984 0.9461990000000001 1.0000\n H H8 1.0 0.246848 0.302016 0.053801 1.0000\n H H9 1.0 0.302721 0.247561 0.48873900000000003 1.0000\n H H10 1.0 0.12076 0.169942 0.906429 1.0000\n H H11 1.0 0.456984 0.178491 0.931512 1.0000\n H H12 1.0 0.22308699999999998 0.090871 0.349057 1.0000\n H H13 1.0 0.065343 0.08464000000000002 0.518676 1.0000\n H H14 1.0 0.261582 0.057747 0.065322 1.0000\n N N1 1.0 0.647065 0.8243740000000002 0.563987 1.0000\n N N2 1.0 0.772007 0.823849 0.010283 1.0000\n N N3 1.0 0.272007 0.176151 0.989717 1.0000\n N N4 1.0 0.147065 0.17562600000000003 0.436013 1.0000\n O O1 1.0 0.256535 0.8322920000000001 0.19731 1.0000\n O O2 1.0 0.200538 0.818575 0.753762 1.0000\n O O3 1.0 0.17143 0.627243 0.447978 1.0000\n O O4 1.0 0.595655 0.582628 0.278079 1.0000\n O O5 1.0 0.622624 0.525947 0.80596 1.0000\n O O6 1.0 0.12262399999999998 0.474053 0.19404 1.0000\n O O7 1.0 0.095655 0.417372 0.721921 1.0000\n O O8 1.0 0.67143 0.372757 0.552022 1.0000\n O O9 1.0 0.700538 0.181425 0.246238 1.0000\n O O10 1.0 0.756535 0.167708 0.80269 1.0000\n Rf Rf1 1.0 0.572349872 0.38524921400000006 0.937357426 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0cda5b4-4668-4c87-b0b0-b7f2ceff64b7", "mp_id": "mp-1103082", "action_prompt": "Insert a Hs atom in the line between atoms at indices 9 and 8, and the inserted atom must be 0.73 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2Co6Ni2B2\n_chemical_formula_sum \"Sm2 Co6 Ni2 B2\"\n_cell_length_a 5.02491968\n_cell_length_b 5.0237182\n_cell_length_c 6.873177\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00790056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9999930000000002 0.0 0.0 1.0000\n Sm Sm2 1.0 0.9999960000000001 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.5000010000000001 0.0 0.289275 1.0000\n Co Co2 1.0 0.49999800000000005 0.500005 0.289274 1.0000\n Co Co3 1.0 0.9999930000000002 0.4999950000000001 0.289274 1.0000\n Co Co4 1.0 0.5000010000000001 0.0 0.710725 1.0000\n Co Co5 1.0 0.49999800000000005 0.500005 0.710726 1.0000\n Co Co6 1.0 0.9999930000000002 0.4999950000000001 0.710726 1.0000\n Ni Ni1 1.0 0.33330000000000004 0.6667030000000002 0.0 1.0000\n Ni Ni2 1.0 0.6665970000000001 0.3332970000000002 0.0 1.0000\n B B1 1.0 0.33332800000000024 0.6667250000000003 0.4999999999999999 1.0000\n B B2 1.0 0.666603 0.333275 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2Co6Ni2B2Hs\n_chemical_formula_sum \"Sm2 Co6 Ni2 B2 Hs1\"\n_cell_length_a 5.02491968\n_cell_length_b 5.0237182\n_cell_length_c 6.873177\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00790056\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.9999930000000002 0.0 0.0 1.0000\n Sm Sm2 1.0 0.9999960000000001 0.0 0.4999999999999999 1.0000\n Co Co1 1.0 0.5000010000000001 0.0 0.289275 1.0000\n Co Co2 1.0 0.49999800000000005 0.500005 0.289274 1.0000\n Co Co3 1.0 0.9999930000000002 0.4999950000000001 0.289274 1.0000\n Co Co4 1.0 0.5000010000000001 0.0 0.710725 1.0000\n Co Co5 1.0 0.49999800000000005 0.500005 0.710726 1.0000\n Co Co6 1.0 0.9999930000000002 0.4999950000000001 0.710726 1.0000\n Ni Ni1 1.0 0.33330000000000004 0.6667030000000002 0.0 1.0000\n Ni Ni2 1.0 0.6665970000000001 0.3332970000000002 0.0 1.0000\n B B1 1.0 0.33332800000000024 0.6667250000000003 0.4999999999999999 1.0000\n B B2 1.0 0.666603 0.333275 0.4999999999999999 1.0000\n Hs Hs1 1.0 0.5829394530000002 0.4169819060000001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5cadfe02-96fb-4ada-b59f-b39d9e84c2d5", "mp_id": "mp-4338", "action_prompt": "Insert a Mc atom in the line between atoms at indices 2 and 1, and the inserted atom must be 3.21 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Cd2S8\n_chemical_formula_sum \"Cr4 Cd2 S8\"\n_cell_length_a 7.2747481\n_cell_length_b 7.27475351\n_cell_length_c 7.27475428\n_cell_angle_alpha 59.99988900999998\n_cell_angle_beta 59.99983312\n_cell_angle_gamma 59.99973922999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.12499939000000003 0.12500045 0.62500057 1.0000\n Cr Cr2 1.0 0.12499941999999997 0.62500075 0.1250005 1.0000\n Cr Cr3 1.0 0.6249993000000001 0.12500050999999995 0.12500068 1.0000\n Cr Cr4 1.0 0.12499972000000001 0.12500036000000003 0.12500055 1.0000\n Cd Cd1 1.0 0.7500002899999999 0.7500003 0.75000024 1.0000\n Cd Cd2 1.0 0.49999949 0.4999997400000001 0.49999989 1.0000\n S S1 1.0 0.35970140999999994 0.35970167999999997 0.35970252 1.0000\n S S2 1.0 0.3291086600000002 0.8902976 0.89029642 1.0000\n S S3 1.0 0.8902990800000004 0.8902973499999999 0.329106 1.0000\n S S4 1.0 0.89029917 0.32910710999999987 0.8902963100000001 1.0000\n S S5 1.0 0.35970153000000005 0.35970200999999996 0.92089342 1.0000\n S S6 1.0 0.35970137999999996 0.92089252 0.359703 1.0000\n S S7 1.0 0.89029933 0.8902977199999997 0.8902968700000001 1.0000\n S S8 1.0 0.9208918200000002 0.35970188000000003 0.35970302 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Cd2S8Mc\n_chemical_formula_sum \"Cr4 Cd2 S8 Mc1\"\n_cell_length_a 7.2747481\n_cell_length_b 7.27475351\n_cell_length_c 7.27475428\n_cell_angle_alpha 59.99988900999998\n_cell_angle_beta 59.99983312\n_cell_angle_gamma 59.99973922999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.12499939000000003 0.12500045 0.62500057 1.0000\n Cr Cr2 1.0 0.12499941999999997 0.62500075 0.1250005 1.0000\n Cr Cr3 1.0 0.6249993000000001 0.12500050999999995 0.12500068 1.0000\n Cr Cr4 1.0 0.12499972000000001 0.12500036000000003 0.12500055 1.0000\n Cd Cd1 1.0 0.7500002899999999 0.7500003 0.75000024 1.0000\n Cd Cd2 1.0 0.49999949 0.4999997400000001 0.49999989 1.0000\n S S1 1.0 0.35970140999999994 0.35970167999999997 0.35970252 1.0000\n S S2 1.0 0.3291086600000002 0.8902976 0.89029642 1.0000\n S S3 1.0 0.8902990800000004 0.8902973499999999 0.329106 1.0000\n S S4 1.0 0.89029917 0.32910710999999987 0.8902963100000001 1.0000\n S S5 1.0 0.35970153000000005 0.35970200999999996 0.92089342 1.0000\n S S6 1.0 0.35970137999999996 0.92089252 0.359703 1.0000\n S S7 1.0 0.89029933 0.8902977199999997 0.8902968700000001 1.0000\n S S8 1.0 0.9208918200000002 0.35970188000000003 0.35970302 1.0000\n Mc Mc1 1.0 0.18349940595999994 0.56650072192 0.12500052105999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9bbc96a9-1c30-4b3a-aee0-5e0ebf056df7", "mp_id": "mp-1205713", "action_prompt": "Insert a Y atom in the line between atoms at indices 3 and 0, and the inserted atom must be 1.91 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YUO6\n_chemical_formula_sum \"Ba2 Y1 U1 O6\"\n_cell_length_a 6.2390294\n_cell_length_b 6.2390294\n_cell_length_c 6.2390294\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Y Y1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.755833 0.24416700000000002 0.244167 1.0000\n O O2 1.0 0.24416699999999986 0.7558330000000002 0.755833 1.0000\n O O3 1.0 0.24416699999999986 0.7558330000000002 0.244167 1.0000\n O O4 1.0 0.755833 0.24416700000000002 0.755833 1.0000\n O O5 1.0 0.244167 0.24416700000000002 0.755833 1.0000\n O O6 1.0 0.7558329999999999 0.7558330000000002 0.244167 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YUO6Y\n_chemical_formula_sum \"Ba2 Y2 U1 O6\"\n_cell_length_a 6.2390294\n_cell_length_b 6.2390294\n_cell_length_c 6.2390294\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ba Ba2 1.0 0.75 0.75 0.75 1.0000\n Y Y1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n U U1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.755833 0.24416700000000002 0.244167 1.0000\n O O2 1.0 0.24416699999999986 0.7558330000000002 0.755833 1.0000\n O O3 1.0 0.24416699999999986 0.7558330000000002 0.244167 1.0000\n O O4 1.0 0.755833 0.24416700000000002 0.755833 1.0000\n O O5 1.0 0.244167 0.24416700000000002 0.755833 1.0000\n O O6 1.0 0.7558329999999999 0.7558330000000002 0.244167 1.0000\n Y Y2 1.0 0.12474999999999999 0.12474999999999999 0.12475 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb92dbeb-34f5-435b-95ca-2dd2e687c96c", "mp_id": "mp-772666", "action_prompt": "Insert a Po atom in the line between atoms at indices 4 and 1, and the inserted atom must be 2.50 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Cr4O14\n_chemical_formula_sum \"Li4 Cr4 O14\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Cr4O14Po\n_chemical_formula_sum \"Li4 Cr4 O14 Po1\"\n_cell_length_a 7.362134\n_cell_length_b 7.22374633\n_cell_length_c 6.537807259999999\n_cell_angle_alpha 109.15766357\n_cell_angle_beta 90.10747883\n_cell_angle_gamma 116.14462927\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.17156199999999996 0.057756999999999975 0.297927 1.0000\n Li Li2 1.0 0.300177 0.5725590000000002 0.7045290000000001 1.0000\n Li Li3 1.0 0.699823 0.427441 0.295471 1.0000\n Li Li4 1.0 0.828438 0.9422429999999999 0.702073 1.0000\n Cr Cr1 1.0 0.17239899999999997 0.49165 0.216264 1.0000\n Cr Cr2 1.0 0.6147129999999997 0.9014589999999999 0.20147100000000004 1.0000\n Cr Cr3 1.0 0.385287 0.09854099999999999 0.798529 1.0000\n Cr Cr4 1.0 0.827601 0.50835 0.783736 1.0000\n O O1 1.0 0.05043300000000002 0.621035 0.350197 1.0000\n O O2 1.0 0.013482000000000001 0.281994 0.005898000000000001 1.0000\n O O3 1.0 0.3727689999999999 0.655862 0.09669800000000002 1.0000\n O O4 1.0 0.266194 0.406176 0.3776510000000001 1.0000\n O O5 1.0 0.419639 0.879783 0.6854410000000001 1.0000\n O O6 1.0 0.237248 0.118971 0.626725 1.0000\n O O7 1.0 0.283674 0.085807 0.016606 1.0000\n O O8 1.0 0.716326 0.914193 0.983394 1.0000\n O O9 1.0 0.762752 0.881029 0.37327500000000013 1.0000\n O O10 1.0 0.580361 0.120217 0.314559 1.0000\n O O11 1.0 0.733806 0.593824 0.622349 1.0000\n O O12 1.0 0.627231 0.344138 0.903302 1.0000\n O O13 1.0 0.9865179999999999 0.718006 0.994102 1.0000\n O O14 1.0 0.9495669999999997 0.378965 0.649803 1.0000\n Po Po1 1.0 0.275004734 0.5566199270000001 0.608340795 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9f9549bb-b326-4ac2-b7da-fb0702c22a28", "mp_id": "mp-640883", "action_prompt": "Insert a Bh atom in the line between atoms at indices 49 and 45, and the inserted atom must be 4.06 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural V8Bi8Pb16O48\n_chemical_formula_sum \"V8 Bi8 Pb16 O48\"\n_cell_length_a 5.824733\n_cell_length_b 7.909258\n_cell_length_c 30.358000030000003\n_cell_angle_alpha 79.68016401\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.279113 0.309597 0.192844 1.0000\n V V2 1.0 0.220887 0.309597 0.692844 1.0000\n V V3 1.0 0.268215 0.37227 0.951655 1.0000\n V V4 1.0 0.731785 0.6277300000000003 0.048345 1.0000\n V V5 1.0 0.720887 0.690403 0.807156 1.0000\n V V6 1.0 0.768215 0.62773 0.548345 1.0000\n V V7 1.0 0.779113 0.690403 0.307156 1.0000\n V V8 1.0 0.231785 0.37227 0.451655 1.0000\n Bi Bi1 1.0 0.753517 0.068079 0.649417 1.0000\n Bi Bi2 1.0 0.755334 0.139916 0.891308 1.0000\n Bi Bi3 1.0 0.24648299999999998 0.9319210000000007 0.350583 1.0000\n Bi Bi4 1.0 0.744666 0.139916 0.391308 1.0000\n Bi Bi5 1.0 0.255334 0.860084 0.608692 1.0000\n Bi Bi6 1.0 0.244666 0.8600840000000003 0.108692 1.0000\n Bi Bi7 1.0 0.253517 0.931921 0.850583 1.0000\n Bi Bi8 1.0 0.746483 0.068079 0.149417 1.0000\n Pb Pb1 1.0 0.784438 0.5832010000000003 0.175763 1.0000\n Pb Pb2 1.0 0.27953 0.33812300000000006 0.578904 1.0000\n Pb Pb3 1.0 0.715562 0.5832010000000005 0.675763 1.0000\n Pb Pb4 1.0 0.747531 0.14693600000000004 0.02605499999999999 1.0000\n Pb Pb5 1.0 0.215562 0.41679900000000025 0.824237 1.0000\n Pb Pb6 1.0 0.7213499999999999 0.19320499999999993 0.770779 1.0000\n Pb Pb7 1.0 0.27865 0.8067950000000004 0.229221 1.0000\n Pb Pb8 1.0 0.72047 0.6618770000000004 0.421096 1.0000\n Pb Pb9 1.0 0.77953 0.661877 0.921096 1.0000\n Pb Pb10 1.0 0.22046999999999997 0.3381230000000002 0.078904 1.0000\n Pb Pb11 1.0 0.752469 0.14693599999999998 0.526055 1.0000\n Pb Pb12 1.0 0.284438 0.41679900000000003 0.324237 1.0000\n Pb Pb13 1.0 0.22135 0.8067950000000002 0.729221 1.0000\n Pb Pb14 1.0 0.77865 0.193205 0.270779 1.0000\n Pb Pb15 1.0 0.252469 0.8530640000000007 0.973945 1.0000\n Pb Pb16 1.0 0.247531 0.8530640000000003 0.47394499999999984 1.0000\n O O1 1.0 0.849271 0.7491470000000001 0.999266 1.0000\n O O2 1.0 0.979372 0.9100150000000004 0.40747599999999984 1.0000\n O O3 1.0 0.440925 0.6706300000000003 0.048387 1.0000\n O O4 1.0 0.470309 0.85578 0.670599 1.0000\n O O5 1.0 0.150001 0.107811 0.724592 1.0000\n O O6 1.0 0.26929 0.4607010000000001 0.726258 1.0000\n O O7 1.0 0.559075 0.32937000000000005 0.9516129999999999 1.0000\n O O8 1.0 0.77223 0.40578000000000014 0.050168 1.0000\n O O9 1.0 0.529691 0.14422 0.329401 1.0000\n O O10 1.0 0.970309 0.1442199999999999 0.829401 1.0000\n O O11 1.0 0.020628 0.08998499999999998 0.592524 1.0000\n O O12 1.0 0.73071 0.539299 0.273742 1.0000\n O O13 1.0 0.861074 0.68451 0.095838 1.0000\n O O14 1.0 0.462759 0.30050100000000035 0.658309 1.0000\n O O15 1.0 0.9627589999999999 0.6994990000000001 0.8416909999999999 1.0000\n O O16 1.0 0.34999899999999995 0.10781100000000003 0.22459199999999999 1.0000\n O O17 1.0 0.36107399999999995 0.31549000000000027 0.404162 1.0000\n O O18 1.0 0.013296 0.18318900000000007 0.3339529999999999 1.0000\n O O19 1.0 0.9409250000000001 0.32937000000000005 0.451613 1.0000\n O O20 1.0 0.23070999999999997 0.46070100000000036 0.226258 1.0000\n O O21 1.0 0.27223 0.59422 0.449832 1.0000\n O O22 1.0 0.76929 0.5392990000000005 0.7737419999999997 1.0000\n O O23 1.0 0.650729 0.7491470000000006 0.499266 1.0000\n O O24 1.0 0.480873 0.9221980000000006 0.408957 1.0000\n O O25 1.0 0.138926 0.31549000000000005 0.904162 1.0000\n O O26 1.0 0.849999 0.892189 0.275408 1.0000\n O O27 1.0 0.519127 0.07780199999999998 0.591043 1.0000\n O O28 1.0 0.537241 0.6994990000000003 0.341691 1.0000\n O O29 1.0 0.72777 0.40578000000000014 0.5501679999999998 1.0000\n O O30 1.0 0.503612 0.37201100000000015 0.155143 1.0000\n O O31 1.0 0.9867039999999999 0.8168110000000001 0.666047 1.0000\n O O32 1.0 0.9808729999999999 0.07780199999999998 0.091043 1.0000\n O O33 1.0 0.47937199999999996 0.08998499999999998 0.092524 1.0000\n O O34 1.0 0.513296 0.8168110000000001 0.166047 1.0000\n O O35 1.0 0.34927099999999994 0.250853 0.500734 1.0000\n O O36 1.0 0.150729 0.250853 0.000734 1.0000\n O O37 1.0 0.22777 0.5942199999999999 0.949832 1.0000\n O O38 1.0 0.638926 0.6845099999999998 0.595838 1.0000\n O O39 1.0 0.996388 0.372011 0.655143 1.0000\n O O40 1.0 0.520628 0.9100150000000001 0.907476 1.0000\n O O41 1.0 0.037241 0.3005010000000002 0.158309 1.0000\n O O42 1.0 0.496388 0.6279890000000007 0.844857 1.0000\n O O43 1.0 0.059075 0.67063 0.548387 1.0000\n O O44 1.0 0.029691 0.8557800000000003 0.17059899999999995 1.0000\n O O45 1.0 0.650001 0.8921889999999999 0.775408 1.0000\n O O46 1.0 0.019127 0.9221980000000006 0.908957 1.0000\n O O47 1.0 0.486704 0.18318899999999996 0.833953 1.0000\n O O48 1.0 0.003612 0.6279890000000004 0.344857 1.0000\n", "output": "data_image0\n_chemical_formula_structural V8Bi8Pb16O48Bh\n_chemical_formula_sum \"V8 Bi8 Pb16 O48 Bh1\"\n_cell_length_a 5.824733\n_cell_length_b 7.909258\n_cell_length_c 30.358000030000003\n_cell_angle_alpha 79.68016401\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.279113 0.309597 0.192844 1.0000\n V V2 1.0 0.220887 0.309597 0.692844 1.0000\n V V3 1.0 0.268215 0.37227 0.951655 1.0000\n V V4 1.0 0.731785 0.6277300000000003 0.048345 1.0000\n V V5 1.0 0.720887 0.690403 0.807156 1.0000\n V V6 1.0 0.768215 0.62773 0.548345 1.0000\n V V7 1.0 0.779113 0.690403 0.307156 1.0000\n V V8 1.0 0.231785 0.37227 0.451655 1.0000\n Bi Bi1 1.0 0.753517 0.068079 0.649417 1.0000\n Bi Bi2 1.0 0.755334 0.139916 0.891308 1.0000\n Bi Bi3 1.0 0.24648299999999998 0.9319210000000007 0.350583 1.0000\n Bi Bi4 1.0 0.744666 0.139916 0.391308 1.0000\n Bi Bi5 1.0 0.255334 0.860084 0.608692 1.0000\n Bi Bi6 1.0 0.244666 0.8600840000000003 0.108692 1.0000\n Bi Bi7 1.0 0.253517 0.931921 0.850583 1.0000\n Bi Bi8 1.0 0.746483 0.068079 0.149417 1.0000\n Pb Pb1 1.0 0.784438 0.5832010000000003 0.175763 1.0000\n Pb Pb2 1.0 0.27953 0.33812300000000006 0.578904 1.0000\n Pb Pb3 1.0 0.715562 0.5832010000000005 0.675763 1.0000\n Pb Pb4 1.0 0.747531 0.14693600000000004 0.02605499999999999 1.0000\n Pb Pb5 1.0 0.215562 0.41679900000000025 0.824237 1.0000\n Pb Pb6 1.0 0.7213499999999999 0.19320499999999993 0.770779 1.0000\n Pb Pb7 1.0 0.27865 0.8067950000000004 0.229221 1.0000\n Pb Pb8 1.0 0.72047 0.6618770000000004 0.421096 1.0000\n Pb Pb9 1.0 0.77953 0.661877 0.921096 1.0000\n Pb Pb10 1.0 0.22046999999999997 0.3381230000000002 0.078904 1.0000\n Pb Pb11 1.0 0.752469 0.14693599999999998 0.526055 1.0000\n Pb Pb12 1.0 0.284438 0.41679900000000003 0.324237 1.0000\n Pb Pb13 1.0 0.22135 0.8067950000000002 0.729221 1.0000\n Pb Pb14 1.0 0.77865 0.193205 0.270779 1.0000\n Pb Pb15 1.0 0.252469 0.8530640000000007 0.973945 1.0000\n Pb Pb16 1.0 0.247531 0.8530640000000003 0.47394499999999984 1.0000\n O O1 1.0 0.849271 0.7491470000000001 0.999266 1.0000\n O O2 1.0 0.979372 0.9100150000000004 0.40747599999999984 1.0000\n O O3 1.0 0.440925 0.6706300000000003 0.048387 1.0000\n O O4 1.0 0.470309 0.85578 0.670599 1.0000\n O O5 1.0 0.150001 0.107811 0.724592 1.0000\n O O6 1.0 0.26929 0.4607010000000001 0.726258 1.0000\n O O7 1.0 0.559075 0.32937000000000005 0.9516129999999999 1.0000\n O O8 1.0 0.77223 0.40578000000000014 0.050168 1.0000\n O O9 1.0 0.529691 0.14422 0.329401 1.0000\n O O10 1.0 0.970309 0.1442199999999999 0.829401 1.0000\n O O11 1.0 0.020628 0.08998499999999998 0.592524 1.0000\n O O12 1.0 0.73071 0.539299 0.273742 1.0000\n O O13 1.0 0.861074 0.68451 0.095838 1.0000\n O O14 1.0 0.462759 0.30050100000000035 0.658309 1.0000\n O O15 1.0 0.9627589999999999 0.6994990000000001 0.8416909999999999 1.0000\n O O16 1.0 0.34999899999999995 0.10781100000000003 0.22459199999999999 1.0000\n O O17 1.0 0.36107399999999995 0.31549000000000027 0.404162 1.0000\n O O18 1.0 0.013296 0.18318900000000007 0.3339529999999999 1.0000\n O O19 1.0 0.9409250000000001 0.32937000000000005 0.451613 1.0000\n O O20 1.0 0.23070999999999997 0.46070100000000036 0.226258 1.0000\n O O21 1.0 0.27223 0.59422 0.449832 1.0000\n O O22 1.0 0.76929 0.5392990000000005 0.7737419999999997 1.0000\n O O23 1.0 0.650729 0.7491470000000006 0.499266 1.0000\n O O24 1.0 0.480873 0.9221980000000006 0.408957 1.0000\n O O25 1.0 0.138926 0.31549000000000005 0.904162 1.0000\n O O26 1.0 0.849999 0.892189 0.275408 1.0000\n O O27 1.0 0.519127 0.07780199999999998 0.591043 1.0000\n O O28 1.0 0.537241 0.6994990000000003 0.341691 1.0000\n O O29 1.0 0.72777 0.40578000000000014 0.5501679999999998 1.0000\n O O30 1.0 0.503612 0.37201100000000015 0.155143 1.0000\n O O31 1.0 0.9867039999999999 0.8168110000000001 0.666047 1.0000\n O O32 1.0 0.9808729999999999 0.07780199999999998 0.091043 1.0000\n O O33 1.0 0.47937199999999996 0.08998499999999998 0.092524 1.0000\n O O34 1.0 0.513296 0.8168110000000001 0.166047 1.0000\n O O35 1.0 0.34927099999999994 0.250853 0.500734 1.0000\n O O36 1.0 0.150729 0.250853 0.000734 1.0000\n O O37 1.0 0.22777 0.5942199999999999 0.949832 1.0000\n O O38 1.0 0.638926 0.6845099999999998 0.595838 1.0000\n O O39 1.0 0.996388 0.372011 0.655143 1.0000\n O O40 1.0 0.520628 0.9100150000000001 0.907476 1.0000\n O O41 1.0 0.037241 0.3005010000000002 0.158309 1.0000\n O O42 1.0 0.496388 0.6279890000000007 0.844857 1.0000\n O O43 1.0 0.059075 0.67063 0.548387 1.0000\n O O44 1.0 0.029691 0.8557800000000003 0.17059899999999995 1.0000\n O O45 1.0 0.650001 0.8921889999999999 0.775408 1.0000\n O O46 1.0 0.019127 0.9221980000000006 0.908957 1.0000\n O O47 1.0 0.486704 0.18318899999999996 0.833953 1.0000\n O O48 1.0 0.003612 0.6279890000000004 0.344857 1.0000\n Bh Bh1 1.0 0.18903603300000002 0.22905799200000024 0.46077619599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d6bdf138-994d-443d-ac1e-a2374fc42196", "mp_id": "mp-7998", "action_prompt": "Insert a Am atom in the line between atoms at indices 17 and 14, and the inserted atom must be 1.13 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ge4O10\n_chemical_formula_sum \"Li4 Ge4 O10\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ge4O10Am\n_chemical_formula_sum \"Li4 Ge4 O10 Am1\"\n_cell_length_a 8.20316122\n_cell_length_b 8.20316122\n_cell_length_c 4.94905911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 137.53420009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.09360290999999998 0.20457516 0.60480918 1.0000\n Li Li2 1.0 0.20457516 0.09360291 0.10480918 1.0000\n Li Li3 1.0 0.79542484 0.90639709 0.10480918 1.0000\n Li Li4 1.0 0.9063970899999996 0.7954248400000001 0.60480918 1.0000\n Ge Ge1 1.0 0.19348382999999988 0.484926 0.09888749 1.0000\n Ge Ge2 1.0 0.80651617 0.515074 0.09888749 1.0000\n Ge Ge3 1.0 0.515074 0.80651617 0.59888749 1.0000\n Ge Ge4 1.0 0.4849260000000001 0.19348383000000005 0.59888749 1.0000\n O O1 1.0 0.7739901999999996 0.9062117800000001 0.49097377 1.0000\n O O2 1.0 0.9062117800000001 0.7739902000000002 0.9909737700000001 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.50560396 1.0000\n O O4 1.0 0.2260098 0.09378822 0.49097377 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.00560396 1.0000\n O O6 1.0 0.5207555699999998 0.25163721 0.9525615799999999 1.0000\n O O7 1.0 0.25163721 0.52075557 0.4525615800000001 1.0000\n O O8 1.0 0.74836279 0.47924443000000005 0.4525615800000001 1.0000\n O O9 1.0 0.47924443000000005 0.7483627900000002 0.9525615799999999 1.0000\n O O10 1.0 0.09378821999999999 0.22600980000000004 0.9909737700000001 1.0000\n Am Am1 1.0 0.14998246044 0.33093929412 0.79929903036 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f608b93c-1e30-4ce3-a9c4-e9989edf43cc", "mp_id": "mp-768696", "action_prompt": "Insert a Am atom in the line between atoms at indices 12 and 6, and the inserted atom must be 1.25 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Cr6Fe2O16\n_chemical_formula_sum \"Li6 Cr6 Fe2 O16\"\n_cell_length_a 5.14531155\n_cell_length_b 7.79461858\n_cell_length_c 7.75117187\n_cell_angle_alpha 81.86831959\n_cell_angle_beta 70.76188174999999\n_cell_angle_gamma 84.04967228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0003689999999999996 0.006289000000000003 0.00019599999999999997 1.0000\n Li Li2 1.0 0.0004829999999999911 0.62156 0.122009 1.0000\n Li Li3 1.0 0.994671 0.509588 0.504388 1.0000\n Li Li4 1.0 0.005377000000000026 0.240357 0.2456639999999999 1.0000\n Li Li5 1.0 0.999537 0.128413 0.627944 1.0000\n Li Li6 1.0 0.9995980000000005 0.7437610000000002 0.749762 1.0000\n Cr Cr1 1.0 0.492048 0.814005 0.067166 1.0000\n Cr Cr2 1.0 0.509916 0.435707 0.18606799999999993 1.0000\n Cr Cr3 1.0 0.4900600000000001 0.31432200000000005 0.5639729999999997 1.0000\n Cr Cr4 1.0 0.503302 0.189325 0.935952 1.0000\n Cr Cr5 1.0 0.49670200000000003 0.560678 0.814041 1.0000\n Cr Cr6 1.0 0.507966 0.936002 0.682787 1.0000\n Fe Fe1 1.0 0.49682600000000005 0.059538000000000015 0.3140749999999998 1.0000\n Fe Fe2 1.0 0.503172 0.690439 0.43594399999999983 1.0000\n O O1 1.0 0.28432700000000005 0.036378 0.1569399999999999 1.0000\n O O2 1.0 0.284249 0.40502000000000005 0.032201 1.0000\n O O3 1.0 0.2886669999999999 0.6491600000000002 0.285258 1.0000\n O O4 1.0 0.27528299999999983 0.269694 0.39799799999999996 1.0000\n O O5 1.0 0.29096999999999995 0.901334 0.5187039999999999 1.0000\n O O6 1.0 0.2814780000000001 0.543134 0.6366409999999998 1.0000\n O O7 1.0 0.283157 0.14734699999999998 0.773619 1.0000\n O O8 1.0 0.7184960000000001 0.206849 0.11340999999999996 1.0000\n O O9 1.0 0.2724439999999999 0.781597 0.902222 1.0000\n O O10 1.0 0.7246949999999999 0.48031200000000024 0.35203999999999985 1.0000\n O O11 1.0 0.7113410000000001 0.10086600000000001 0.46474199999999993 1.0000\n O O12 1.0 0.708998 0.848683 0.23126 1.0000\n O O13 1.0 0.7157600000000001 0.34497700000000003 0.7178239999999998 1.0000\n O O14 1.0 0.7156780000000003 0.713609 0.5930409999999997 1.0000\n O O15 1.0 0.7275790000000001 0.968413 0.8477329999999998 1.0000\n O O16 1.0 0.716848 0.602642 0.976395 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Cr6Fe2O16Am\n_chemical_formula_sum \"Li6 Cr6 Fe2 O16 Am1\"\n_cell_length_a 5.14531155\n_cell_length_b 7.79461858\n_cell_length_c 7.75117187\n_cell_angle_alpha 81.86831959\n_cell_angle_beta 70.76188174999999\n_cell_angle_gamma 84.04967228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0003689999999999996 0.006289000000000003 0.00019599999999999997 1.0000\n Li Li2 1.0 0.0004829999999999911 0.62156 0.122009 1.0000\n Li Li3 1.0 0.994671 0.509588 0.504388 1.0000\n Li Li4 1.0 0.005377000000000026 0.240357 0.2456639999999999 1.0000\n Li Li5 1.0 0.999537 0.128413 0.627944 1.0000\n Li Li6 1.0 0.9995980000000005 0.7437610000000002 0.749762 1.0000\n Cr Cr1 1.0 0.492048 0.814005 0.067166 1.0000\n Cr Cr2 1.0 0.509916 0.435707 0.18606799999999993 1.0000\n Cr Cr3 1.0 0.4900600000000001 0.31432200000000005 0.5639729999999997 1.0000\n Cr Cr4 1.0 0.503302 0.189325 0.935952 1.0000\n Cr Cr5 1.0 0.49670200000000003 0.560678 0.814041 1.0000\n Cr Cr6 1.0 0.507966 0.936002 0.682787 1.0000\n Fe Fe1 1.0 0.49682600000000005 0.059538000000000015 0.3140749999999998 1.0000\n Fe Fe2 1.0 0.503172 0.690439 0.43594399999999983 1.0000\n O O1 1.0 0.28432700000000005 0.036378 0.1569399999999999 1.0000\n O O2 1.0 0.284249 0.40502000000000005 0.032201 1.0000\n O O3 1.0 0.2886669999999999 0.6491600000000002 0.285258 1.0000\n O O4 1.0 0.27528299999999983 0.269694 0.39799799999999996 1.0000\n O O5 1.0 0.29096999999999995 0.901334 0.5187039999999999 1.0000\n O O6 1.0 0.2814780000000001 0.543134 0.6366409999999998 1.0000\n O O7 1.0 0.283157 0.14734699999999998 0.773619 1.0000\n O O8 1.0 0.7184960000000001 0.206849 0.11340999999999996 1.0000\n O O9 1.0 0.2724439999999999 0.781597 0.902222 1.0000\n O O10 1.0 0.7246949999999999 0.48031200000000024 0.35203999999999985 1.0000\n O O11 1.0 0.7113410000000001 0.10086600000000001 0.46474199999999993 1.0000\n O O12 1.0 0.708998 0.848683 0.23126 1.0000\n O O13 1.0 0.7157600000000001 0.34497700000000003 0.7178239999999998 1.0000\n O O14 1.0 0.7156780000000003 0.713609 0.5930409999999997 1.0000\n O O15 1.0 0.7275790000000001 0.968413 0.8477329999999998 1.0000\n O O16 1.0 0.716848 0.602642 0.976395 1.0000\n Am Am1 1.0 0.4958178420000001 0.218730537 0.2619772009999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "516df922-baf1-4db2-b333-f867d6e15b56", "mp_id": "mp-9619", "action_prompt": "Insert a Bi atom in the line between atoms at indices 15 and 10, and the inserted atom must be 1.36 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThFe4P12\n_chemical_formula_sum \"Th1 Fe4 P12\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThFe4P12Bi\n_chemical_formula_sum \"Th1 Fe4 P12 Bi1\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n Bi Bi1 1.0 0.6893917840200001 0.25952258833999997 0.27018819011999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8fa54dae-fff6-4885-bacb-7462882228a8", "mp_id": "mp-1110571", "action_prompt": "Insert a Os atom in the line between atoms at indices 1 and 7, and the inserted atom must be 1.92 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na3CrF6\n_chemical_formula_sum \"Na3 Cr1 F6\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na3CrF6Os\n_chemical_formula_sum \"Na3 Cr1 F6 Os1\"\n_cell_length_a 5.79972\n_cell_length_b 5.79972013\n_cell_length_c 5.79972038\n_cell_angle_alpha 60.00000193\n_cell_angle_beta 60.00000217\n_cell_angle_gamma 60.00000072000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na2 1.0 0.75 0.75 0.75 1.0000\n Na Na3 1.0 0.5000000000000002 0.5 0.4999999999999999 1.0000\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.23375299999999996 0.766247 0.233753 1.0000\n F F2 1.0 0.7662470000000001 0.766247 0.233753 1.0000\n F F3 1.0 0.7662469999999999 0.23375300000000002 0.7662469999999999 1.0000\n F F4 1.0 0.7662469999999999 0.23375300000000002 0.233753 1.0000\n F F5 1.0 0.23375300000000004 0.7662470000000001 0.7662469999999999 1.0000\n F F6 1.0 0.23375300000000004 0.23375300000000002 0.7662469999999999 1.0000\n Os Os1 1.0 0.756076378 0.556923622 0.556923622 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d1ea97f-5ad9-4479-8793-668bf9920647", "mp_id": "mp-2230574", "action_prompt": "Insert a Ge atom in the line between atoms at indices 18 and 5, and the inserted atom must be 1.13 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4MgMo2O12\n_chemical_formula_sum \"La4 Mg1 Mo2 O12\"\n_cell_length_a 5.64825642\n_cell_length_b 5.9321261199999995\n_cell_length_c 8.02016812\n_cell_angle_alpha 88.89142471\n_cell_angle_beta 92.23505318\n_cell_angle_gamma 89.13409609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.508751 0.07052 0.734914 1.0000\n La La2 1.0 0.9599819999999998 0.5646700000000001 0.74222 1.0000\n La La3 1.0 0.49125699999999994 0.929479 0.265091 1.0000\n La La4 1.0 0.04001500000000001 0.435323 0.25778 1.0000\n Mg Mg1 1.0 0.999999 4.999999999999171e-06 0.999997 1.0000\n Mo Mo1 1.0 0.4999959999999999 0.500001 0.999995 1.0000\n Mo Mo2 1.0 0.999997 2.999999999999971e-06 0.4999999999999999 1.0000\n O O1 1.0 0.899869 0.037235 0.24980699999999997 1.0000\n O O2 1.0 0.8388599999999999 0.2783840000000001 0.548665 1.0000\n O O3 1.0 0.7848509999999999 0.29770800000000003 0.938191 1.0000\n O O4 1.0 0.703053 0.830901 0.548808 1.0000\n O O5 1.0 0.694887 0.7838760000000002 0.932983 1.0000\n O O6 1.0 0.623186 0.531892 0.222835 1.0000\n O O7 1.0 0.100127 0.9627660000000002 0.750191 1.0000\n O O8 1.0 0.161138 0.721613 0.451337 1.0000\n O O9 1.0 0.215151 0.7022960000000003 0.061808 1.0000\n O O10 1.0 0.376817 0.46810199999999996 0.7771720000000003 1.0000\n O O11 1.0 0.305112 0.216124 0.067018 1.0000\n O O12 1.0 0.296947 0.16909800000000005 0.45119 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4MgMo2O12Ge\n_chemical_formula_sum \"La4 Mg1 Mo2 O12 Ge1\"\n_cell_length_a 5.64825642\n_cell_length_b 5.9321261199999995\n_cell_length_c 8.02016812\n_cell_angle_alpha 88.89142471\n_cell_angle_beta 92.23505318\n_cell_angle_gamma 89.13409609\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.508751 0.07052 0.734914 1.0000\n La La2 1.0 0.9599819999999998 0.5646700000000001 0.74222 1.0000\n La La3 1.0 0.49125699999999994 0.929479 0.265091 1.0000\n La La4 1.0 0.04001500000000001 0.435323 0.25778 1.0000\n Mg Mg1 1.0 0.999999 4.999999999999171e-06 0.999997 1.0000\n Mo Mo1 1.0 0.4999959999999999 0.500001 0.999995 1.0000\n Mo Mo2 1.0 0.999997 2.999999999999971e-06 0.4999999999999999 1.0000\n O O1 1.0 0.899869 0.037235 0.24980699999999997 1.0000\n O O2 1.0 0.8388599999999999 0.2783840000000001 0.548665 1.0000\n O O3 1.0 0.7848509999999999 0.29770800000000003 0.938191 1.0000\n O O4 1.0 0.703053 0.830901 0.548808 1.0000\n O O5 1.0 0.694887 0.7838760000000002 0.932983 1.0000\n O O6 1.0 0.623186 0.531892 0.222835 1.0000\n O O7 1.0 0.100127 0.9627660000000002 0.750191 1.0000\n O O8 1.0 0.161138 0.721613 0.451337 1.0000\n O O9 1.0 0.215151 0.7022960000000003 0.061808 1.0000\n O O10 1.0 0.376817 0.46810199999999996 0.7771720000000003 1.0000\n O O11 1.0 0.305112 0.216124 0.067018 1.0000\n O O12 1.0 0.296947 0.16909800000000005 0.45119 1.0000\n Ge Ge1 1.0 0.34344522099999997 0.24487478700000004 0.576866345 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "34308b44-01cb-4d2c-8699-412865ad43c4", "mp_id": "mp-1019732", "action_prompt": "Insert a Y atom in the line between atoms at indices 9 and 8, and the inserted atom must be 1.88 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu4Al8O16\n_chemical_formula_sum \"Eu4 Al8 O16\"\n_cell_length_a 8.78679975\n_cell_length_b 5.15898983\n_cell_length_c 8.41576037\n_cell_angle_alpha 86.64672714\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49995858 0.25306814 0.5104517100000003 1.0000\n Eu Eu2 1.0 0.9999585800000002 0.7469318600000001 0.48954828999999994 1.0000\n Eu Eu3 1.0 0.49287187000000005 0.19626650000000004 0.97177368 1.0000\n Eu Eu4 1.0 0.9928718699999999 0.8037335 0.02822632 1.0000\n Al Al1 1.0 0.3301373 0.7088586399999999 0.81041547 1.0000\n Al Al2 1.0 0.8301373 0.29114136 0.18958453 1.0000\n Al Al3 1.0 0.33727121 0.7259616 0.20113976 1.0000\n Al Al4 1.0 0.83727121 0.2740384 0.79886024 1.0000\n Al Al5 1.0 0.16785061 0.22002432 0.29130125 1.0000\n Al Al6 1.0 0.66785061 0.77997568 0.70869875 1.0000\n Al Al7 1.0 0.66956633 0.80259554 0.32080204 1.0000\n Al Al8 1.0 0.16956633 0.19740446 0.67919796 1.0000\n O O1 1.0 0.67021253 0.43888574 0.73342377 1.0000\n O O2 1.0 0.17021253 0.56111426 0.26657623 1.0000\n O O3 1.0 0.81609307 0.59290103 0.27106826 1.0000\n O O4 1.0 0.31609307 0.40709896999999995 0.72893174 1.0000\n O O5 1.0 0.98987316 0.3425173899999999 0.6701160400000004 1.0000\n O O6 1.0 0.48987316 0.65748261 0.32988396 1.0000\n O O7 1.0 0.4826915399999999 0.89902757 0.73477194 1.0000\n O O8 1.0 0.98269154 0.10097243 0.26522806 1.0000\n O O9 1.0 0.79369561 0.94030158 0.83055785 1.0000\n O O10 1.0 0.29369561 0.05969842 0.16944215 1.0000\n O O11 1.0 0.16455848 0.9006863899999998 0.7946600400000003 1.0000\n O O12 1.0 0.66455848 0.09931361 0.20533996 1.0000\n O O13 1.0 0.71793081 0.8888623499999999 0.51388028 1.0000\n O O14 1.0 0.21793081 0.11113765 0.48611972 1.0000\n O O15 1.0 0.38469189 0.63794556 0.00918771 1.0000\n O O16 1.0 0.88469189 0.36205444 0.99081229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu4Al8O16Y\n_chemical_formula_sum \"Eu4 Al8 O16 Y1\"\n_cell_length_a 8.78679975\n_cell_length_b 5.15898983\n_cell_length_c 8.41576037\n_cell_angle_alpha 86.64672714\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.49995858 0.25306814 0.5104517100000003 1.0000\n Eu Eu2 1.0 0.9999585800000002 0.7469318600000001 0.48954828999999994 1.0000\n Eu Eu3 1.0 0.49287187000000005 0.19626650000000004 0.97177368 1.0000\n Eu Eu4 1.0 0.9928718699999999 0.8037335 0.02822632 1.0000\n Al Al1 1.0 0.3301373 0.7088586399999999 0.81041547 1.0000\n Al Al2 1.0 0.8301373 0.29114136 0.18958453 1.0000\n Al Al3 1.0 0.33727121 0.7259616 0.20113976 1.0000\n Al Al4 1.0 0.83727121 0.2740384 0.79886024 1.0000\n Al Al5 1.0 0.16785061 0.22002432 0.29130125 1.0000\n Al Al6 1.0 0.66785061 0.77997568 0.70869875 1.0000\n Al Al7 1.0 0.66956633 0.80259554 0.32080204 1.0000\n Al Al8 1.0 0.16956633 0.19740446 0.67919796 1.0000\n O O1 1.0 0.67021253 0.43888574 0.73342377 1.0000\n O O2 1.0 0.17021253 0.56111426 0.26657623 1.0000\n O O3 1.0 0.81609307 0.59290103 0.27106826 1.0000\n O O4 1.0 0.31609307 0.40709896999999995 0.72893174 1.0000\n O O5 1.0 0.98987316 0.3425173899999999 0.6701160400000004 1.0000\n O O6 1.0 0.48987316 0.65748261 0.32988396 1.0000\n O O7 1.0 0.4826915399999999 0.89902757 0.73477194 1.0000\n O O8 1.0 0.98269154 0.10097243 0.26522806 1.0000\n O O9 1.0 0.79369561 0.94030158 0.83055785 1.0000\n O O10 1.0 0.29369561 0.05969842 0.16944215 1.0000\n O O11 1.0 0.16455848 0.9006863899999998 0.7946600400000003 1.0000\n O O12 1.0 0.66455848 0.09931361 0.20533996 1.0000\n O O13 1.0 0.71793081 0.8888623499999999 0.51388028 1.0000\n O O14 1.0 0.21793081 0.11113765 0.48611972 1.0000\n O O15 1.0 0.38469189 0.63794556 0.00918771 1.0000\n O O16 1.0 0.88469189 0.36205444 0.99081229 1.0000\n Y Y1 1.0 0.52135061 0.6159099315200001 0.5864012825000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "883d82af-3e11-49fe-91f7-77e69fa0fee9", "mp_id": "mp-1103079", "action_prompt": "Insert a Fl atom in the line between atoms at indices 2 and 9, and the inserted atom must be 3.87 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm4Ga4Ni4\n_chemical_formula_sum \"Sm4 Ga4 Ni4\"\n_cell_length_a 4.38833465\n_cell_length_b 7.01560545\n_cell_length_c 7.18198278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.02658044 0.80691379 1.0000\n Sm Sm2 1.0 0.25 0.52658044 0.6930862099999999 1.0000\n Sm Sm3 1.0 0.7499999999999997 0.97341956 0.19308620999999992 1.0000\n Sm Sm4 1.0 0.7499999999999997 0.47341956 0.30691379 1.0000\n Ga Ga1 1.0 0.25 0.1743311200000001 0.41585723 1.0000\n Ga Ga2 1.0 0.25 0.6743311200000001 0.08414277 1.0000\n Ga Ga3 1.0 0.7499999999999997 0.8256688800000004 0.58414277 1.0000\n Ga Ga4 1.0 0.7499999999999997 0.32566888 0.9158572299999999 1.0000\n Ni Ni1 1.0 0.25 0.8022364400000004 0.4098365 1.0000\n Ni Ni2 1.0 0.25 0.30223644 0.09016349999999997 1.0000\n Ni Ni3 1.0 0.7499999999999997 0.19776356000000003 0.5901634999999996 1.0000\n Ni Ni4 1.0 0.7499999999999997 0.69776356 0.9098365 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm4Ga4Ni4Fl\n_chemical_formula_sum \"Sm4 Ga4 Ni4 Fl1\"\n_cell_length_a 4.38833465\n_cell_length_b 7.01560545\n_cell_length_c 7.18198278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25 0.02658044 0.80691379 1.0000\n Sm Sm2 1.0 0.25 0.52658044 0.6930862099999999 1.0000\n Sm Sm3 1.0 0.7499999999999997 0.97341956 0.19308620999999992 1.0000\n Sm Sm4 1.0 0.7499999999999997 0.47341956 0.30691379 1.0000\n Ga Ga1 1.0 0.25 0.1743311200000001 0.41585723 1.0000\n Ga Ga2 1.0 0.25 0.6743311200000001 0.08414277 1.0000\n Ga Ga3 1.0 0.7499999999999997 0.8256688800000004 0.58414277 1.0000\n Ga Ga4 1.0 0.7499999999999997 0.32566888 0.9158572299999999 1.0000\n Ni Ni1 1.0 0.25 0.8022364400000004 0.4098365 1.0000\n Ni Ni2 1.0 0.25 0.30223644 0.09016349999999997 1.0000\n Ni Ni3 1.0 0.7499999999999997 0.19776356000000003 0.5901634999999996 1.0000\n Ni Ni4 1.0 0.7499999999999997 0.69776356 0.9098365 1.0000\n Fl Fl1 1.0 0.38099999999999995 0.47808641744 0.11712925001999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "60b995ab-41a3-43d0-a747-4cd22f7632d4", "mp_id": "mp-541140", "action_prompt": "Insert a P atom in the line between atoms at indices 3 and 25, and the inserted atom must be 5.80 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl12Fe8S16\n_chemical_formula_sum \"Tl12 Fe8 S16\"\n_cell_length_a 7.482301\n_cell_length_b 10.642815\n_cell_length_c 11.309137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4519400000000001 0.077056 0.637322 1.0000\n Tl Tl2 1.0 0.4519400000000001 0.422944 0.637322 1.0000\n Tl Tl3 1.0 0.9105940000000001 0.25 0.225112 1.0000\n Tl Tl4 1.0 0.410594 0.25 0.274888 1.0000\n Tl Tl5 1.0 0.95194 0.077056 0.862678 1.0000\n Tl Tl6 1.0 0.089406 0.75 0.774888 1.0000\n Tl Tl7 1.0 0.95194 0.422944 0.862678 1.0000\n Tl Tl8 1.0 0.04806 0.577056 0.137322 1.0000\n Tl Tl9 1.0 0.589406 0.75 0.725112 1.0000\n Tl Tl10 1.0 0.04806 0.9229439999999999 0.137322 1.0000\n Tl Tl11 1.0 0.5480600000000003 0.9229439999999999 0.362678 1.0000\n Tl Tl12 1.0 0.5480600000000003 0.577056 0.362678 1.0000\n Fe Fe1 1.0 0.03356200000000002 0.8727539999999999 0.467334 1.0000\n Fe Fe2 1.0 0.466438 0.372754 0.967334 1.0000\n Fe Fe3 1.0 0.9664380000000001 0.372754 0.532666 1.0000\n Fe Fe4 1.0 0.03356200000000002 0.627246 0.467334 1.0000\n Fe Fe5 1.0 0.533562 0.627246 0.032666 1.0000\n Fe Fe6 1.0 0.9664380000000001 0.127246 0.532666 1.0000\n Fe Fe7 1.0 0.533562 0.8727539999999999 0.032666 1.0000\n Fe Fe8 1.0 0.466438 0.127246 0.967334 1.0000\n S S1 1.0 0.765676 0.75 0.973498 1.0000\n S S2 1.0 0.234324 0.25 0.026502 1.0000\n S S3 1.0 0.134624 0.448777 0.382925 1.0000\n S S4 1.0 0.384354 0.75 0.166093 1.0000\n S S5 1.0 0.634624 0.448777 0.117075 1.0000\n S S6 1.0 0.6156460000000001 0.25 0.8339070000000001 1.0000\n S S7 1.0 0.884354 0.75 0.333907 1.0000\n S S8 1.0 0.115646 0.25 0.666093 1.0000\n S S9 1.0 0.7343240000000003 0.25 0.47349800000000003 1.0000\n S S10 1.0 0.365376 0.948777 0.882925 1.0000\n S S11 1.0 0.365376 0.551223 0.882925 1.0000\n S S12 1.0 0.865376 0.551223 0.617075 1.0000\n S S13 1.0 0.134624 0.051223 0.382925 1.0000\n S S14 1.0 0.265676 0.75 0.526502 1.0000\n S S15 1.0 0.865376 0.948777 0.617075 1.0000\n S S16 1.0 0.634624 0.051223 0.117075 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl12Fe8S16P\n_chemical_formula_sum \"Tl12 Fe8 S16 P1\"\n_cell_length_a 7.482301\n_cell_length_b 10.642815\n_cell_length_c 11.309137\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.4519400000000001 0.077056 0.637322 1.0000\n Tl Tl2 1.0 0.4519400000000001 0.422944 0.637322 1.0000\n Tl Tl3 1.0 0.9105940000000001 0.25 0.225112 1.0000\n Tl Tl4 1.0 0.410594 0.25 0.274888 1.0000\n Tl Tl5 1.0 0.95194 0.077056 0.862678 1.0000\n Tl Tl6 1.0 0.089406 0.75 0.774888 1.0000\n Tl Tl7 1.0 0.95194 0.422944 0.862678 1.0000\n Tl Tl8 1.0 0.04806 0.577056 0.137322 1.0000\n Tl Tl9 1.0 0.589406 0.75 0.725112 1.0000\n Tl Tl10 1.0 0.04806 0.9229439999999999 0.137322 1.0000\n Tl Tl11 1.0 0.5480600000000003 0.9229439999999999 0.362678 1.0000\n Tl Tl12 1.0 0.5480600000000003 0.577056 0.362678 1.0000\n Fe Fe1 1.0 0.03356200000000002 0.8727539999999999 0.467334 1.0000\n Fe Fe2 1.0 0.466438 0.372754 0.967334 1.0000\n Fe Fe3 1.0 0.9664380000000001 0.372754 0.532666 1.0000\n Fe Fe4 1.0 0.03356200000000002 0.627246 0.467334 1.0000\n Fe Fe5 1.0 0.533562 0.627246 0.032666 1.0000\n Fe Fe6 1.0 0.9664380000000001 0.127246 0.532666 1.0000\n Fe Fe7 1.0 0.533562 0.8727539999999999 0.032666 1.0000\n Fe Fe8 1.0 0.466438 0.127246 0.967334 1.0000\n S S1 1.0 0.765676 0.75 0.973498 1.0000\n S S2 1.0 0.234324 0.25 0.026502 1.0000\n S S3 1.0 0.134624 0.448777 0.382925 1.0000\n S S4 1.0 0.384354 0.75 0.166093 1.0000\n S S5 1.0 0.634624 0.448777 0.117075 1.0000\n S S6 1.0 0.6156460000000001 0.25 0.8339070000000001 1.0000\n S S7 1.0 0.884354 0.75 0.333907 1.0000\n S S8 1.0 0.115646 0.25 0.666093 1.0000\n S S9 1.0 0.7343240000000003 0.25 0.47349800000000003 1.0000\n S S10 1.0 0.365376 0.948777 0.882925 1.0000\n S S11 1.0 0.365376 0.551223 0.882925 1.0000\n S S12 1.0 0.865376 0.551223 0.617075 1.0000\n S S13 1.0 0.134624 0.051223 0.382925 1.0000\n S S14 1.0 0.265676 0.75 0.526502 1.0000\n S S15 1.0 0.865376 0.948777 0.617075 1.0000\n S S16 1.0 0.634624 0.051223 0.117075 1.0000\n P P1 1.0 0.593500384 0.25 0.773532948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ca9b2c71-1764-4446-a85e-036f55f253b9", "mp_id": "mp-1205669", "action_prompt": "Insert a Mn atom in the line between atoms at indices 1 and 7, and the inserted atom must be 2.52 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMoO6\n_chemical_formula_sum \"Ba2 Y1 Mo1 O6\"\n_cell_length_a 6.0192691\n_cell_length_b 6.019269100000001\n_cell_length_c 6.0192691\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ba Ba2 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000004 0.4999999999999998 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.764357 0.23564299999999994 0.235643 1.0000\n O O2 1.0 0.23564300000000005 0.7643569999999998 0.764357 1.0000\n O O3 1.0 0.2356429999999999 0.764357 0.235643 1.0000\n O O4 1.0 0.764357 0.23564300000000002 0.764357 1.0000\n O O5 1.0 0.2356429999999999 0.23564300000000002 0.764357 1.0000\n O O6 1.0 0.764357 0.764357 0.235643 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMoO6Mn\n_chemical_formula_sum \"Ba2 Y1 Mo1 O6 Mn1\"\n_cell_length_a 6.0192691\n_cell_length_b 6.019269100000001\n_cell_length_c 6.0192691\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.2500000000000001 0.24999999999999994 0.25 1.0000\n Ba Ba2 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000004 0.4999999999999998 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.764357 0.23564299999999994 0.235643 1.0000\n O O2 1.0 0.23564300000000005 0.7643569999999998 0.764357 1.0000\n O O3 1.0 0.2356429999999999 0.764357 0.235643 1.0000\n O O4 1.0 0.764357 0.23564300000000002 0.764357 1.0000\n O O5 1.0 0.2356429999999999 0.23564300000000002 0.764357 1.0000\n O O6 1.0 0.764357 0.764357 0.235643 1.0000\n Mn Mn1 1.0 0.7619880949999998 0.32051190500000004 0.761988095 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "12808f2a-d582-442b-8405-f0476c2091fb", "mp_id": "mp-567735", "action_prompt": "Insert a Kr atom in the line between atoms at indices 11 and 13, and the inserted atom must be 1.26 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd10Si6\n_chemical_formula_sum \"Nd10 Si6\"\n_cell_length_a 7.82581624\n_cell_length_b 7.82581132\n_cell_length_c 8.89325755\n_cell_angle_alpha 116.10147128\n_cell_angle_beta 116.10077918999998\n_cell_angle_gamma 89.99726154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67637705 0.17634993999999984 0.70820222 1.0000\n Nd Nd2 1.0 0.17635322000000012 0.031768260000000076 0.7081683500000001 1.0000\n Nd Nd3 1.0 0.0318025500000001 0.53182367 0.7081803200000002 1.0000\n Nd Nd4 1.0 0.46819947 0.3236251 0.29182889 1.0000\n Nd Nd5 1.0 0.32362295 0.8236500599999996 0.29179778 1.0000\n Nd Nd6 1.0 0.5318005300000004 0.6763749 0.70817111 1.0000\n Nd Nd7 1.0 0.8236467800000004 0.9682317399999997 0.29183165 1.0000\n Nd Nd8 1.0 0.0 0.0 0.0 1.0000\n Nd Nd9 1.0 0.9681974500000001 0.46817632999999975 0.29181968000000014 1.0000\n Nd Nd10 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Si Si1 1.0 0.11403892000000006 0.3859421500000001 0.9999964600000002 1.0000\n Si Si2 1.0 0.61405335 0.11403846 2.2460000000000002e-05 1.0000\n Si Si3 1.0 0.3859466500000002 0.8859615400000002 0.9999775400000002 1.0000\n Si Si4 1.0 0.8859610800000003 0.61405785 3.5400000000000013e-06 1.0000\n Si Si5 1.0 0.24998414 0.24997640999999993 0.4999646 1.0000\n Si Si6 1.0 0.75001586 0.7500235899999996 0.5000354 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd10Si6Kr\n_chemical_formula_sum \"Nd10 Si6 Kr1\"\n_cell_length_a 7.82581624\n_cell_length_b 7.82581132\n_cell_length_c 8.89325755\n_cell_angle_alpha 116.10147128\n_cell_angle_beta 116.10077918999998\n_cell_angle_gamma 89.99726154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67637705 0.17634993999999984 0.70820222 1.0000\n Nd Nd2 1.0 0.17635322000000012 0.031768260000000076 0.7081683500000001 1.0000\n Nd Nd3 1.0 0.0318025500000001 0.53182367 0.7081803200000002 1.0000\n Nd Nd4 1.0 0.46819947 0.3236251 0.29182889 1.0000\n Nd Nd5 1.0 0.32362295 0.8236500599999996 0.29179778 1.0000\n Nd Nd6 1.0 0.5318005300000004 0.6763749 0.70817111 1.0000\n Nd Nd7 1.0 0.8236467800000004 0.9682317399999997 0.29183165 1.0000\n Nd Nd8 1.0 0.0 0.0 0.0 1.0000\n Nd Nd9 1.0 0.9681974500000001 0.46817632999999975 0.29181968000000014 1.0000\n Nd Nd10 1.0 0.49999999999999994 0.4999999999999998 0.0 1.0000\n Si Si1 1.0 0.11403892000000006 0.3859421500000001 0.9999964600000002 1.0000\n Si Si2 1.0 0.61405335 0.11403846 2.2460000000000002e-05 1.0000\n Si Si3 1.0 0.3859466500000002 0.8859615400000002 0.9999775400000002 1.0000\n Si Si4 1.0 0.8859610800000003 0.61405785 3.5400000000000013e-06 1.0000\n Si Si5 1.0 0.24998414 0.24997640999999993 0.4999646 1.0000\n Si Si6 1.0 0.75001586 0.7500235899999996 0.5000354 1.0000\n Kr Kr1 1.0 0.6910032375900002 0.25554394736999997 1.7105640000000004e-05 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0881e045-3b98-4602-8446-7de128ef77b7", "mp_id": "mp-622785", "action_prompt": "Insert a Fe atom in the line between atoms at indices 0 and 24, and the inserted atom must be 1.51 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16S16N16O16\n_chemical_formula_sum \"Fe16 S16 N16 O16\"\n_cell_length_a 10.435039\n_cell_length_b 11.217004\n_cell_length_c 15.292553349999999\n_cell_angle_alpha 58.19865374999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.086054 0.21605500000000005 0.544186 1.0000\n Fe Fe2 1.0 0.650967 0.7526619999999999 0.3857820000000001 1.0000\n Fe Fe3 1.0 0.819837 0.7287709999999998 0.091548 1.0000\n Fe Fe4 1.0 0.680163 0.7287709999999998 0.591548 1.0000\n Fe Fe5 1.0 0.913946 0.7839449999999999 0.45581400000000005 1.0000\n Fe Fe6 1.0 0.212444 0.9896149999999999 0.10650600000000003 1.0000\n Fe Fe7 1.0 0.8490330000000001 0.7526619999999999 0.885782 1.0000\n Fe Fe8 1.0 0.586054 0.7839449999999996 0.9558140000000003 1.0000\n Fe Fe9 1.0 0.413946 0.216055 0.04418600000000001 1.0000\n Fe Fe10 1.0 0.7124440000000001 0.010385000000000005 0.393494 1.0000\n Fe Fe11 1.0 0.150967 0.247338 0.114218 1.0000\n Fe Fe12 1.0 0.18016300000000002 0.2712289999999998 0.9084520000000003 1.0000\n Fe Fe13 1.0 0.349033 0.247338 0.614218 1.0000\n Fe Fe14 1.0 0.319837 0.2712289999999999 0.4084520000000001 1.0000\n Fe Fe15 1.0 0.7875560000000001 0.010385000000000005 0.893494 1.0000\n Fe Fe16 1.0 0.287556 0.989615 0.606506 1.0000\n S S1 1.0 0.228415 0.4116069999999999 0.4670460000000001 1.0000\n S S2 1.0 0.309566 0.07336199999999997 0.20567300000000002 1.0000\n S S3 1.0 0.654845 0.897822 0.042433 1.0000\n S S4 1.0 0.271585 0.4116069999999999 0.967046 1.0000\n S S5 1.0 0.154845 0.10217800000000003 0.457567 1.0000\n S S6 1.0 0.030405000000000005 0.138973 0.042853 1.0000\n S S7 1.0 0.728415 0.5883929999999999 0.032954 1.0000\n S S8 1.0 0.969595 0.8610270000000002 0.957147 1.0000\n S S9 1.0 0.809566 0.926638 0.294327 1.0000\n S S10 1.0 0.771585 0.5883929999999999 0.532954 1.0000\n S S11 1.0 0.690434 0.9266379999999999 0.794327 1.0000\n S S12 1.0 0.345155 0.10217799999999999 0.9575670000000001 1.0000\n S S13 1.0 0.845155 0.897822 0.542433 1.0000\n S S14 1.0 0.190434 0.07336199999999997 0.705673 1.0000\n S S15 1.0 0.530405 0.8610269999999999 0.45714700000000014 1.0000\n S S16 1.0 0.46959500000000004 0.13897299999999996 0.542853 1.0000\n N N1 1.0 0.417303 0.7560500000000001 0.955526 1.0000\n N N2 1.0 0.697976 0.196438 0.3338 1.0000\n N N3 1.0 0.627038 0.633775 0.7223150000000002 1.0000\n N N4 1.0 0.872962 0.633775 0.22231500000000004 1.0000\n N N5 1.0 0.560781 0.682232 0.323715 1.0000\n N N6 1.0 0.939219 0.6822320000000001 0.823715 1.0000\n N N7 1.0 0.302024 0.8035619999999999 0.6662000000000001 1.0000\n N N8 1.0 0.197976 0.803562 0.1662 1.0000\n N N9 1.0 0.802024 0.19643800000000008 0.8338 1.0000\n N N10 1.0 0.917303 0.24394999999999997 0.544474 1.0000\n N N11 1.0 0.439219 0.317768 0.676285 1.0000\n N N12 1.0 0.127038 0.366225 0.777685 1.0000\n N N13 1.0 0.082697 0.7560499999999998 0.4555260000000001 1.0000\n N N14 1.0 0.060781 0.317768 0.176285 1.0000\n N N15 1.0 0.582697 0.24395 0.044474 1.0000\n N N16 1.0 0.372962 0.366225 0.277685 1.0000\n O O1 1.0 0.19403200000000004 0.6818279999999999 0.199717 1.0000\n O O2 1.0 0.907717 0.568452 0.308831 1.0000\n O O3 1.0 0.998408 0.631609 0.785719 1.0000\n O O4 1.0 0.694032 0.318172 0.300283 1.0000\n O O5 1.0 0.501592 0.631609 0.285719 1.0000\n O O6 1.0 0.694584 0.25846399999999997 0.04498900000000001 1.0000\n O O7 1.0 0.305968 0.6818279999999998 0.699717 1.0000\n O O8 1.0 0.8059680000000001 0.31817199999999995 0.800283 1.0000\n O O9 1.0 0.40771700000000005 0.43154799999999993 0.191169 1.0000\n O O10 1.0 0.592283 0.5684520000000001 0.808831 1.0000\n O O11 1.0 0.19458400000000003 0.7415359999999999 0.455011 1.0000\n O O12 1.0 0.305416 0.7415359999999998 0.955011 1.0000\n O O13 1.0 0.805416 0.25846399999999997 0.544989 1.0000\n O O14 1.0 0.4984080000000001 0.3683909999999998 0.7142810000000003 1.0000\n O O15 1.0 0.001592 0.368391 0.214281 1.0000\n O O16 1.0 0.092283 0.4315479999999997 0.6911690000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16S16N16O16Fe\n_chemical_formula_sum \"Fe17 S16 N16 O16\"\n_cell_length_a 10.435039\n_cell_length_b 11.217004\n_cell_length_c 15.292553349999999\n_cell_angle_alpha 58.19865374999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.086054 0.21605500000000005 0.544186 1.0000\n Fe Fe2 1.0 0.650967 0.7526619999999999 0.3857820000000001 1.0000\n Fe Fe3 1.0 0.819837 0.7287709999999998 0.091548 1.0000\n Fe Fe4 1.0 0.680163 0.7287709999999998 0.591548 1.0000\n Fe Fe5 1.0 0.913946 0.7839449999999999 0.45581400000000005 1.0000\n Fe Fe6 1.0 0.212444 0.9896149999999999 0.10650600000000003 1.0000\n Fe Fe7 1.0 0.8490330000000001 0.7526619999999999 0.885782 1.0000\n Fe Fe8 1.0 0.586054 0.7839449999999996 0.9558140000000003 1.0000\n Fe Fe9 1.0 0.413946 0.216055 0.04418600000000001 1.0000\n Fe Fe10 1.0 0.7124440000000001 0.010385000000000005 0.393494 1.0000\n Fe Fe11 1.0 0.150967 0.247338 0.114218 1.0000\n Fe Fe12 1.0 0.18016300000000002 0.2712289999999998 0.9084520000000003 1.0000\n Fe Fe13 1.0 0.349033 0.247338 0.614218 1.0000\n Fe Fe14 1.0 0.319837 0.2712289999999999 0.4084520000000001 1.0000\n Fe Fe15 1.0 0.7875560000000001 0.010385000000000005 0.893494 1.0000\n Fe Fe16 1.0 0.287556 0.989615 0.606506 1.0000\n S S1 1.0 0.228415 0.4116069999999999 0.4670460000000001 1.0000\n S S2 1.0 0.309566 0.07336199999999997 0.20567300000000002 1.0000\n S S3 1.0 0.654845 0.897822 0.042433 1.0000\n S S4 1.0 0.271585 0.4116069999999999 0.967046 1.0000\n S S5 1.0 0.154845 0.10217800000000003 0.457567 1.0000\n S S6 1.0 0.030405000000000005 0.138973 0.042853 1.0000\n S S7 1.0 0.728415 0.5883929999999999 0.032954 1.0000\n S S8 1.0 0.969595 0.8610270000000002 0.957147 1.0000\n S S9 1.0 0.809566 0.926638 0.294327 1.0000\n S S10 1.0 0.771585 0.5883929999999999 0.532954 1.0000\n S S11 1.0 0.690434 0.9266379999999999 0.794327 1.0000\n S S12 1.0 0.345155 0.10217799999999999 0.9575670000000001 1.0000\n S S13 1.0 0.845155 0.897822 0.542433 1.0000\n S S14 1.0 0.190434 0.07336199999999997 0.705673 1.0000\n S S15 1.0 0.530405 0.8610269999999999 0.45714700000000014 1.0000\n S S16 1.0 0.46959500000000004 0.13897299999999996 0.542853 1.0000\n N N1 1.0 0.417303 0.7560500000000001 0.955526 1.0000\n N N2 1.0 0.697976 0.196438 0.3338 1.0000\n N N3 1.0 0.627038 0.633775 0.7223150000000002 1.0000\n N N4 1.0 0.872962 0.633775 0.22231500000000004 1.0000\n N N5 1.0 0.560781 0.682232 0.323715 1.0000\n N N6 1.0 0.939219 0.6822320000000001 0.823715 1.0000\n N N7 1.0 0.302024 0.8035619999999999 0.6662000000000001 1.0000\n N N8 1.0 0.197976 0.803562 0.1662 1.0000\n N N9 1.0 0.802024 0.19643800000000008 0.8338 1.0000\n N N10 1.0 0.917303 0.24394999999999997 0.544474 1.0000\n N N11 1.0 0.439219 0.317768 0.676285 1.0000\n N N12 1.0 0.127038 0.366225 0.777685 1.0000\n N N13 1.0 0.082697 0.7560499999999998 0.4555260000000001 1.0000\n N N14 1.0 0.060781 0.317768 0.176285 1.0000\n N N15 1.0 0.582697 0.24395 0.044474 1.0000\n N N16 1.0 0.372962 0.366225 0.277685 1.0000\n O O1 1.0 0.19403200000000004 0.6818279999999999 0.199717 1.0000\n O O2 1.0 0.907717 0.568452 0.308831 1.0000\n O O3 1.0 0.998408 0.631609 0.785719 1.0000\n O O4 1.0 0.694032 0.318172 0.300283 1.0000\n O O5 1.0 0.501592 0.631609 0.285719 1.0000\n O O6 1.0 0.694584 0.25846399999999997 0.04498900000000001 1.0000\n O O7 1.0 0.305968 0.6818279999999998 0.699717 1.0000\n O O8 1.0 0.8059680000000001 0.31817199999999995 0.800283 1.0000\n O O9 1.0 0.40771700000000005 0.43154799999999993 0.191169 1.0000\n O O10 1.0 0.592283 0.5684520000000001 0.808831 1.0000\n O O11 1.0 0.19458400000000003 0.7415359999999999 0.455011 1.0000\n O O12 1.0 0.305416 0.7415359999999998 0.955011 1.0000\n O O13 1.0 0.805416 0.25846399999999997 0.544989 1.0000\n O O14 1.0 0.4984080000000001 0.3683909999999998 0.7142810000000003 1.0000\n O O15 1.0 0.001592 0.368391 0.214281 1.0000\n O O16 1.0 0.092283 0.4315479999999997 0.6911690000000003 1.0000\n Fe Fe17 1.0 0.19385728800000002 0.32193186700000004 0.506957009 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "18d8d3ee-372d-4372-aea1-9cb354278d4c", "mp_id": "mp-1075490", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 10, and the inserted atom must be 2.47 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg10Si12\n_chemical_formula_sum \"Mg10 Si12\"\n_cell_length_a 3.76229\n_cell_length_b 7.462234\n_cell_length_c 15.16293852\n_cell_angle_alpha 86.00713684\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9471090000000005 0.9803250000000002 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.48217400000000005 0.512258 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.9179089999999999 0.3323190000000001 1.0000\n Mg Mg4 1.0 0.0 0.162526 0.611681 1.0000\n Mg Mg5 1.0 0.0 0.23482500000000017 0.825371 1.0000\n Mg Mg6 1.0 0.0 0.771 0.142042 1.0000\n Mg Mg7 1.0 0.0 0.25633100000000003 0.38105500000000014 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.794683 0.6331640000000002 1.0000\n Mg Mg9 1.0 0.0 0.617369 0.944208 1.0000\n Mg Mg10 1.0 0.0 0.229066 0.05849800000000002 1.0000\n Si Si1 1.0 0.49999999999999994 0.517268 0.075004 1.0000\n Si Si2 1.0 0.49999999999999994 0.337651 0.9392800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.07204599999999999 0.48844400000000004 1.0000\n Si Si4 1.0 0.0 0.8384300000000003 0.48835700000000015 1.0000\n Si Si5 1.0 0.0 0.098223 0.22584600000000007 1.0000\n Si Si6 1.0 0.49999999999999994 0.791707 0.8236050000000004 1.0000\n Si Si7 1.0 0.0 0.49582600000000004 0.668898 1.0000\n Si Si8 1.0 0.0 0.619028 0.374385 1.0000\n Si Si9 1.0 0.49999999999999994 0.586317 0.270323 1.0000\n Si Si10 1.0 0.49999999999999994 0.49618200000000007 0.7700760000000003 1.0000\n Si Si11 1.0 0.0 0.9308200000000001 0.7524240000000003 1.0000\n Si Si12 1.0 0.49999999999999994 0.299883 0.20606600000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg10Si12Pd\n_chemical_formula_sum \"Mg10 Si12 Pd1\"\n_cell_length_a 3.76229\n_cell_length_b 7.462234\n_cell_length_c 15.16293852\n_cell_angle_alpha 86.00713684\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.9471090000000005 0.9803250000000002 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.48217400000000005 0.512258 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.9179089999999999 0.3323190000000001 1.0000\n Mg Mg4 1.0 0.0 0.162526 0.611681 1.0000\n Mg Mg5 1.0 0.0 0.23482500000000017 0.825371 1.0000\n Mg Mg6 1.0 0.0 0.771 0.142042 1.0000\n Mg Mg7 1.0 0.0 0.25633100000000003 0.38105500000000014 1.0000\n Mg Mg8 1.0 0.49999999999999994 0.794683 0.6331640000000002 1.0000\n Mg Mg9 1.0 0.0 0.617369 0.944208 1.0000\n Mg Mg10 1.0 0.0 0.229066 0.05849800000000002 1.0000\n Si Si1 1.0 0.49999999999999994 0.517268 0.075004 1.0000\n Si Si2 1.0 0.49999999999999994 0.337651 0.9392800000000001 1.0000\n Si Si3 1.0 0.49999999999999994 0.07204599999999999 0.48844400000000004 1.0000\n Si Si4 1.0 0.0 0.8384300000000003 0.48835700000000015 1.0000\n Si Si5 1.0 0.0 0.098223 0.22584600000000007 1.0000\n Si Si6 1.0 0.49999999999999994 0.791707 0.8236050000000004 1.0000\n Si Si7 1.0 0.0 0.49582600000000004 0.668898 1.0000\n Si Si8 1.0 0.0 0.619028 0.374385 1.0000\n Si Si9 1.0 0.49999999999999994 0.586317 0.270323 1.0000\n Si Si10 1.0 0.49999999999999994 0.49618200000000007 0.7700760000000003 1.0000\n Si Si11 1.0 0.0 0.9308200000000001 0.7524240000000003 1.0000\n Si Si12 1.0 0.49999999999999994 0.299883 0.20606600000000008 1.0000\n Pd Pd1 1.0 0.42499999999999993 0.5553277999999998 0.08505970000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "af4451a8-4957-42c7-96b5-cfa830d984d6", "mp_id": "mp-559695", "action_prompt": "Insert a Co atom in the line between atoms at indices 6 and 4, and the inserted atom must be 2.19 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2RbBiF6\n_chemical_formula_sum \"Cs2 Rb1 Bi1 F6\"\n_cell_length_a 7.0531073\n_cell_length_b 7.053107299999999\n_cell_length_c 7.0531073\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Cs Cs2 1.0 0.7499999999999992 0.75 0.75 1.0000\n Rb Rb1 1.0 0.5 0.49999999999999994 0.49999999999999983 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7714609999999995 0.771461 0.228539 1.0000\n F F2 1.0 0.22853899999999994 0.771461 0.771461 1.0000\n F F3 1.0 0.2285389999999999 0.22853899999999996 0.771461 1.0000\n F F4 1.0 0.7714609999999996 0.22853899999999996 0.771461 1.0000\n F F5 1.0 0.22853899999999994 0.771461 0.228539 1.0000\n F F6 1.0 0.7714609999999996 0.2285390000000001 0.228539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2RbBiF6Co\n_chemical_formula_sum \"Cs2 Rb1 Bi1 F6 Co1\"\n_cell_length_a 7.0531073\n_cell_length_b 7.053107299999999\n_cell_length_c 7.0531073\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25 0.25 0.24999999999999994 1.0000\n Cs Cs2 1.0 0.7499999999999992 0.75 0.75 1.0000\n Rb Rb1 1.0 0.5 0.49999999999999994 0.49999999999999983 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7714609999999995 0.771461 0.228539 1.0000\n F F2 1.0 0.22853899999999994 0.771461 0.771461 1.0000\n F F3 1.0 0.2285389999999999 0.22853899999999996 0.771461 1.0000\n F F4 1.0 0.7714609999999996 0.22853899999999996 0.771461 1.0000\n F F5 1.0 0.22853899999999994 0.771461 0.228539 1.0000\n F F6 1.0 0.7714609999999996 0.2285390000000001 0.228539 1.0000\n Co Co1 1.0 0.44842240999999977 0.44842241 0.55157759 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "846e72c3-a02b-40c6-a7f3-366dd76b8e2d", "mp_id": "mp-1218118", "action_prompt": "Insert a Db atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.86 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrSm3Mn4O12\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrSm3Mn4O12Db\n_chemical_formula_sum \"Sr1 Sm3 Mn4 O12 Db1\"\n_cell_length_a 7.759847\n_cell_length_b 5.466754\n_cell_length_c 5.65238137\n_cell_angle_alpha 89.69635752\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999999999999998 0.492061 0.540405 1.0000\n Sm Sm1 1.0 0.0 0.9873 0.945883 1.0000\n Sm Sm2 1.0 0.0 0.514153 0.441121 1.0000\n Sm Sm3 1.0 0.4999999999999998 0.015252999999999997 0.055914 1.0000\n Mn Mn1 1.0 0.250493 0.49740699999999993 0.997346 1.0000\n Mn Mn2 1.0 0.250899 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn3 1.0 0.7491009999999997 0.0020389999999999996 0.5009289999999998 1.0000\n Mn Mn4 1.0 0.749507 0.49740699999999993 0.997346 1.0000\n O O1 1.0 0.801102 0.781825 0.202728 1.0000\n O O2 1.0 0.718358 0.282688 0.28898 1.0000\n O O3 1.0 0.711612 0.204532 0.810248 1.0000\n O O4 1.0 0.80396 0.715462 0.705371 1.0000\n O O5 1.0 0.288388 0.204532 0.810248 1.0000\n O O6 1.0 0.19604 0.715462 0.705371 1.0000\n O O7 1.0 0.1988979999999999 0.781825 0.202728 1.0000\n O O8 1.0 0.281642 0.282688 0.28898 1.0000\n O O9 1.0 0.4999999999999998 0.593337 0.9885059999999999 1.0000\n O O10 1.0 0.0 0.093833 0.529475 1.0000\n O O11 1.0 0.0 0.410043 0.020864 1.0000\n O O12 1.0 0.4999999999999998 0.935567 0.469597 1.0000\n Db Db1 1.0 0.5664461679999998 0.401776894 0.625135702 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ea0f1c0-4596-4ee3-b628-7284d8bb890a", "mp_id": "mp-695887", "action_prompt": "Insert a Np atom in the line between atoms at indices 6 and 23, and the inserted atom must be 3.19 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3Cu2P4HO14\n_chemical_formula_sum \"K3 Cu2 P4 H1 O14\"\n_cell_length_a 5.26174534\n_cell_length_b 5.52086112\n_cell_length_c 12.69132558\n_cell_angle_alpha 90.60332849\n_cell_angle_beta 100.43952077\n_cell_angle_gamma 117.17330493999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K2 1.0 0.79731839 0.15020784 0.93657988 1.0000\n K K3 1.0 0.20268161000000012 0.84979216 0.06342012 1.0000\n Cu Cu1 1.0 0.02782771999999998 0.77350505 0.7799124200000002 1.0000\n Cu Cu2 1.0 0.97217228 0.22649494999999997 0.22008758000000006 1.0000\n P P1 1.0 0.4137186700000001 0.4690411400000001 0.8410059300000001 1.0000\n P P2 1.0 0.58628133 0.53095886 0.15899407 1.0000\n P P3 1.0 0.4406697699999999 0.7097473399999998 0.64811729 1.0000\n P P4 1.0 0.55933023 0.29025266 0.35188271 1.0000\n H H1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.34653403000000005 0.4381826100000001 0.7106303100000001 1.0000\n O O2 1.0 0.6534659699999998 0.56181739 0.28936969 1.0000\n O O3 1.0 0.74749767 0.62512155 0.87675294 1.0000\n O O4 1.0 0.25250232999999994 0.3748784499999999 0.12324706000000002 1.0000\n O O5 1.0 0.27097935 0.6380421 0.87321484 1.0000\n O O6 1.0 0.7290206499999999 0.3619579 0.12678516 1.0000\n O O7 1.0 0.2875871600000001 0.18666961000000007 0.8762586800000002 1.0000\n O O8 1.0 0.7124128399999998 0.81333039 0.12374132000000003 1.0000\n O O9 1.0 0.76617687 0.88798827 0.69030574 1.0000\n O O10 1.0 0.23382312999999996 0.11201172999999999 0.30969426 1.0000\n O O11 1.0 0.2573635399999999 0.8429569899999999 0.66928271 1.0000\n O O12 1.0 0.74263646 0.15704301 0.33071729 1.0000\n O O13 1.0 0.36688991999999987 0.60573539 0.5291698 1.0000\n O O14 1.0 0.63311008 0.39426461 0.4708302 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3Cu2P4HO14Np\n_chemical_formula_sum \"K3 Cu2 P4 H1 O14 Np1\"\n_cell_length_a 5.26174534\n_cell_length_b 5.52086112\n_cell_length_c 12.69132558\n_cell_angle_alpha 90.60332849\n_cell_angle_beta 100.43952077\n_cell_angle_gamma 117.17330493999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K2 1.0 0.79731839 0.15020784 0.93657988 1.0000\n K K3 1.0 0.20268161000000012 0.84979216 0.06342012 1.0000\n Cu Cu1 1.0 0.02782771999999998 0.77350505 0.7799124200000002 1.0000\n Cu Cu2 1.0 0.97217228 0.22649494999999997 0.22008758000000006 1.0000\n P P1 1.0 0.4137186700000001 0.4690411400000001 0.8410059300000001 1.0000\n P P2 1.0 0.58628133 0.53095886 0.15899407 1.0000\n P P3 1.0 0.4406697699999999 0.7097473399999998 0.64811729 1.0000\n P P4 1.0 0.55933023 0.29025266 0.35188271 1.0000\n H H1 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.34653403000000005 0.4381826100000001 0.7106303100000001 1.0000\n O O2 1.0 0.6534659699999998 0.56181739 0.28936969 1.0000\n O O3 1.0 0.74749767 0.62512155 0.87675294 1.0000\n O O4 1.0 0.25250232999999994 0.3748784499999999 0.12324706000000002 1.0000\n O O5 1.0 0.27097935 0.6380421 0.87321484 1.0000\n O O6 1.0 0.7290206499999999 0.3619579 0.12678516 1.0000\n O O7 1.0 0.2875871600000001 0.18666961000000007 0.8762586800000002 1.0000\n O O8 1.0 0.7124128399999998 0.81333039 0.12374132000000003 1.0000\n O O9 1.0 0.76617687 0.88798827 0.69030574 1.0000\n O O10 1.0 0.23382312999999996 0.11201172999999999 0.30969426 1.0000\n O O11 1.0 0.2573635399999999 0.8429569899999999 0.66928271 1.0000\n O O12 1.0 0.74263646 0.15704301 0.33071729 1.0000\n O O13 1.0 0.36688991999999987 0.60573539 0.5291698 1.0000\n O O14 1.0 0.63311008 0.39426461 0.4708302 1.0000\n Np Np1 1.0 0.6233697 0.422697014 0.40596828496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c1bfb7e-fe25-4301-a375-3a984fe68d9a", "mp_id": "mp-1199758", "action_prompt": "Insert a Si atom in the line between atoms at indices 7 and 71, and the inserted atom must be 0.45 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4H32N12O52\n_chemical_formula_sum \"Fe4 H32 N12 O52\"\n_cell_length_a 14.96349093\n_cell_length_b 7.04897543\n_cell_length_c 11.04619457\n_cell_angle_alpha 56.76809556\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9045021500000003 0.89573217 0.2795371 1.0000\n Fe Fe2 1.0 0.5954978500000003 0.8957321700000002 0.7795371 1.0000\n Fe Fe3 1.0 0.09549785000000004 0.1042678300000002 0.7204628999999998 1.0000\n Fe Fe4 1.0 0.40450215 0.10426783000000005 0.22046289999999996 1.0000\n H H1 1.0 0.7427941100000002 0.88569102 0.17681256 1.0000\n H H2 1.0 0.7572058900000004 0.8856910199999999 0.67681256 1.0000\n H H3 1.0 0.25720589 0.11430898000000003 0.82318744 1.0000\n H H4 1.0 0.2427941100000001 0.11430897999999996 0.32318744 1.0000\n H H5 1.0 0.81963353 0.9420745399999999 0.05685752 1.0000\n H H6 1.0 0.68036647 0.9420745399999998 0.55685752 1.0000\n H H7 1.0 0.18036647000000008 0.05792545999999992 0.94314248 1.0000\n H H8 1.0 0.3196335300000001 0.05792546000000005 0.44314247999999995 1.0000\n H H9 1.0 0.99226755 0.78535834 0.52191944 1.0000\n H H10 1.0 0.50773245 0.78535834 0.02191943999999999 1.0000\n H H11 1.0 0.00773245 0.21464166000000004 0.47808056 1.0000\n H H12 1.0 0.49226755000000016 0.21464165999999993 0.97808056 1.0000\n H H13 1.0 0.05049302000000002 0.9777098200000001 0.38243817 1.0000\n H H14 1.0 0.44950698000000017 0.9777098199999998 0.88243817 1.0000\n H H15 1.0 0.9495069800000003 0.022290179999999958 0.61756183 1.0000\n H H16 1.0 0.5504930200000002 0.022290180000000003 0.11756183 1.0000\n H H17 1.0 0.05144879 0.9251750600000002 0.13200259 1.0000\n H H18 1.0 0.44855121000000014 0.9251750600000003 0.63200259 1.0000\n H H19 1.0 0.9485512100000003 0.07482494000000015 0.8679974099999999 1.0000\n H H20 1.0 0.5514487900000004 0.07482493999999996 0.36799741 1.0000\n H H21 1.0 0.010888840000000006 0.6786197 0.20897817 1.0000\n H H22 1.0 0.48911116000000016 0.6786197000000002 0.70897817 1.0000\n H H23 1.0 0.9891111600000001 0.3213803 0.7910218299999999 1.0000\n H H24 1.0 0.51088884 0.3213803000000001 0.2910218299999999 1.0000\n H H25 1.0 0.19945268000000008 0.8843944900000003 0.17002453999999995 1.0000\n H H26 1.0 0.3005473200000002 0.88439449 0.67002454 1.0000\n H H27 1.0 0.8005473200000001 0.11560551 0.82997546 1.0000\n H H28 1.0 0.6994526800000004 0.11560551000000002 0.32997546 1.0000\n H H29 1.0 0.17334691000000008 0.13897022 0.09958576 1.0000\n H H30 1.0 0.32665309000000003 0.13897021999999998 0.59958576 1.0000\n H H31 1.0 0.82665309 0.8610297800000002 0.9004142399999999 1.0000\n H H32 1.0 0.67334691 0.8610297800000002 0.4004142399999998 1.0000\n N N1 1.0 0.8830524100000002 0.3186967 0.16929294 1.0000\n N N2 1.0 0.6169475900000003 0.31869670000000017 0.6692929399999998 1.0000\n N N3 1.0 0.11694759000000005 0.6813033000000001 0.83070706 1.0000\n N N4 1.0 0.38305241 0.6813033000000001 0.33070706 1.0000\n N N5 1.0 0.11617343000000001 0.36772039000000006 0.2536265 1.0000\n N N6 1.0 0.38382657 0.36772038999999995 0.7536265 1.0000\n N N7 1.0 0.8838265700000003 0.6322796100000001 0.7463734999999998 1.0000\n N N8 1.0 0.61617343 0.63227961 0.24637349999999997 1.0000\n N N9 1.0 0.84222642 0.51292842 0.48444209999999993 1.0000\n N N10 1.0 0.65777358 0.51292842 0.9844421 1.0000\n N N11 1.0 0.15777358 0.48707158 0.5155579 1.0000\n N N12 1.0 0.34222642000000014 0.48707158 0.0155579 1.0000\n O O1 1.0 0.80720538 0.91634643 0.15379227999999998 1.0000\n O O2 1.0 0.69279462 0.9163464300000002 0.6537922799999999 1.0000\n O O3 1.0 0.19279462000000008 0.08365356999999995 0.84620772 1.0000\n O O4 1.0 0.3072053800000001 0.08365357000000008 0.34620771999999994 1.0000\n O O5 1.0 0.9946497700000003 0.83944698 0.16650691 1.0000\n O O6 1.0 0.50535023 0.8394469799999998 0.66650691 1.0000\n O O7 1.0 0.005350230000000001 0.16055302000000016 0.8334930899999998 1.0000\n O O8 1.0 0.49464977000000016 0.16055302000000007 0.3334930899999999 1.0000\n O O9 1.0 0.9949534000000003 0.8858927200000002 0.41599750999999996 1.0000\n O O10 1.0 0.5050466000000003 0.8858927200000001 0.9159975099999998 1.0000\n O O11 1.0 0.005046600000000003 0.11410728000000016 0.5840024899999998 1.0000\n O O12 1.0 0.49495340000000015 0.11410728 0.08400249 1.0000\n O O13 1.0 0.16007486 0.004452020000000029 0.09936301999999997 1.0000\n O O14 1.0 0.3399251400000002 0.004452019999999981 0.59936302 1.0000\n O O15 1.0 0.8399251400000003 0.9955479800000001 0.9006369799999999 1.0000\n O O16 1.0 0.6600748600000002 0.99554798 0.40063698 1.0000\n O O17 1.0 0.9019204400000004 0.52928835 0.39696994 1.0000\n O O18 1.0 0.5980795600000001 0.5292883500000001 0.89696994 1.0000\n O O19 1.0 0.09807956 0.4707116499999999 0.60303006 1.0000\n O O20 1.0 0.40192044000000016 0.4707116499999999 0.10303006 1.0000\n O O21 1.0 0.8168466000000002 0.70683321 0.45966686999999995 1.0000\n O O22 1.0 0.6831534000000004 0.70683321 0.95966687 1.0000\n O O23 1.0 0.18315340000000008 0.29316679000000023 0.5403331299999998 1.0000\n O O24 1.0 0.3168466 0.29316679 0.04033313 1.0000\n O O25 1.0 0.8123287800000002 0.3333565300000001 0.58242373 1.0000\n O O26 1.0 0.6876712200000004 0.3333565300000001 0.08242372999999999 1.0000\n O O27 1.0 0.18767122000000008 0.6666434699999999 0.41757627 1.0000\n O O28 1.0 0.31232878 0.66664347 0.91757627 1.0000\n O O29 1.0 0.9417720200000004 0.23544723 0.12564236 1.0000\n O O30 1.0 0.55822798 0.23544723 0.62564236 1.0000\n O O31 1.0 0.05822798000000002 0.7645527699999999 0.87435764 1.0000\n O O32 1.0 0.44177202000000004 0.7645527700000001 0.37435764 1.0000\n O O33 1.0 0.83972217 0.16681365000000006 0.28184483 1.0000\n O O34 1.0 0.66027783 0.16681365000000026 0.7818448299999998 1.0000\n O O35 1.0 0.16027783 0.83318635 0.71815517 1.0000\n O O36 1.0 0.33972217000000016 0.8331863500000001 0.21815516999999998 1.0000\n O O37 1.0 0.8700995 0.52035805 0.10992399 1.0000\n O O38 1.0 0.6299005 0.52035805 0.60992399 1.0000\n O O39 1.0 0.1299005 0.47964195 0.89007601 1.0000\n O O40 1.0 0.37009950000000014 0.47964195 0.39007601 1.0000\n O O41 1.0 0.043179570000000014 0.40393764000000004 0.29671101 1.0000\n O O42 1.0 0.45682043000000017 0.40393763999999993 0.79671101 1.0000\n O O43 1.0 0.95682043 0.59606236 0.70328899 1.0000\n O O44 1.0 0.54317957 0.59606236 0.20328898999999995 1.0000\n O O45 1.0 0.13439701 0.16119246000000007 0.2978787699999999 1.0000\n O O46 1.0 0.3656029900000002 0.1611924599999999 0.79787877 1.0000\n O O47 1.0 0.8656029900000003 0.8388075400000001 0.7021212299999998 1.0000\n O O48 1.0 0.63439701 0.83880754 0.20212122999999996 1.0000\n O O49 1.0 0.1676666300000001 0.52183325 0.17316004 1.0000\n O O50 1.0 0.33233337 0.52183325 0.67316004 1.0000\n O O51 1.0 0.83233337 0.4781667500000001 0.82683996 1.0000\n O O52 1.0 0.66766663 0.4781667499999999 0.32683996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4H32N12O52Si\n_chemical_formula_sum \"Fe4 H32 N12 O52 Si1\"\n_cell_length_a 14.96349093\n_cell_length_b 7.04897543\n_cell_length_c 11.04619457\n_cell_angle_alpha 56.76809556\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.9045021500000003 0.89573217 0.2795371 1.0000\n Fe Fe2 1.0 0.5954978500000003 0.8957321700000002 0.7795371 1.0000\n Fe Fe3 1.0 0.09549785000000004 0.1042678300000002 0.7204628999999998 1.0000\n Fe Fe4 1.0 0.40450215 0.10426783000000005 0.22046289999999996 1.0000\n H H1 1.0 0.7427941100000002 0.88569102 0.17681256 1.0000\n H H2 1.0 0.7572058900000004 0.8856910199999999 0.67681256 1.0000\n H H3 1.0 0.25720589 0.11430898000000003 0.82318744 1.0000\n H H4 1.0 0.2427941100000001 0.11430897999999996 0.32318744 1.0000\n H H5 1.0 0.81963353 0.9420745399999999 0.05685752 1.0000\n H H6 1.0 0.68036647 0.9420745399999998 0.55685752 1.0000\n H H7 1.0 0.18036647000000008 0.05792545999999992 0.94314248 1.0000\n H H8 1.0 0.3196335300000001 0.05792546000000005 0.44314247999999995 1.0000\n H H9 1.0 0.99226755 0.78535834 0.52191944 1.0000\n H H10 1.0 0.50773245 0.78535834 0.02191943999999999 1.0000\n H H11 1.0 0.00773245 0.21464166000000004 0.47808056 1.0000\n H H12 1.0 0.49226755000000016 0.21464165999999993 0.97808056 1.0000\n H H13 1.0 0.05049302000000002 0.9777098200000001 0.38243817 1.0000\n H H14 1.0 0.44950698000000017 0.9777098199999998 0.88243817 1.0000\n H H15 1.0 0.9495069800000003 0.022290179999999958 0.61756183 1.0000\n H H16 1.0 0.5504930200000002 0.022290180000000003 0.11756183 1.0000\n H H17 1.0 0.05144879 0.9251750600000002 0.13200259 1.0000\n H H18 1.0 0.44855121000000014 0.9251750600000003 0.63200259 1.0000\n H H19 1.0 0.9485512100000003 0.07482494000000015 0.8679974099999999 1.0000\n H H20 1.0 0.5514487900000004 0.07482493999999996 0.36799741 1.0000\n H H21 1.0 0.010888840000000006 0.6786197 0.20897817 1.0000\n H H22 1.0 0.48911116000000016 0.6786197000000002 0.70897817 1.0000\n H H23 1.0 0.9891111600000001 0.3213803 0.7910218299999999 1.0000\n H H24 1.0 0.51088884 0.3213803000000001 0.2910218299999999 1.0000\n H H25 1.0 0.19945268000000008 0.8843944900000003 0.17002453999999995 1.0000\n H H26 1.0 0.3005473200000002 0.88439449 0.67002454 1.0000\n H H27 1.0 0.8005473200000001 0.11560551 0.82997546 1.0000\n H H28 1.0 0.6994526800000004 0.11560551000000002 0.32997546 1.0000\n H H29 1.0 0.17334691000000008 0.13897022 0.09958576 1.0000\n H H30 1.0 0.32665309000000003 0.13897021999999998 0.59958576 1.0000\n H H31 1.0 0.82665309 0.8610297800000002 0.9004142399999999 1.0000\n H H32 1.0 0.67334691 0.8610297800000002 0.4004142399999998 1.0000\n N N1 1.0 0.8830524100000002 0.3186967 0.16929294 1.0000\n N N2 1.0 0.6169475900000003 0.31869670000000017 0.6692929399999998 1.0000\n N N3 1.0 0.11694759000000005 0.6813033000000001 0.83070706 1.0000\n N N4 1.0 0.38305241 0.6813033000000001 0.33070706 1.0000\n N N5 1.0 0.11617343000000001 0.36772039000000006 0.2536265 1.0000\n N N6 1.0 0.38382657 0.36772038999999995 0.7536265 1.0000\n N N7 1.0 0.8838265700000003 0.6322796100000001 0.7463734999999998 1.0000\n N N8 1.0 0.61617343 0.63227961 0.24637349999999997 1.0000\n N N9 1.0 0.84222642 0.51292842 0.48444209999999993 1.0000\n N N10 1.0 0.65777358 0.51292842 0.9844421 1.0000\n N N11 1.0 0.15777358 0.48707158 0.5155579 1.0000\n N N12 1.0 0.34222642000000014 0.48707158 0.0155579 1.0000\n O O1 1.0 0.80720538 0.91634643 0.15379227999999998 1.0000\n O O2 1.0 0.69279462 0.9163464300000002 0.6537922799999999 1.0000\n O O3 1.0 0.19279462000000008 0.08365356999999995 0.84620772 1.0000\n O O4 1.0 0.3072053800000001 0.08365357000000008 0.34620771999999994 1.0000\n O O5 1.0 0.9946497700000003 0.83944698 0.16650691 1.0000\n O O6 1.0 0.50535023 0.8394469799999998 0.66650691 1.0000\n O O7 1.0 0.005350230000000001 0.16055302000000016 0.8334930899999998 1.0000\n O O8 1.0 0.49464977000000016 0.16055302000000007 0.3334930899999999 1.0000\n O O9 1.0 0.9949534000000003 0.8858927200000002 0.41599750999999996 1.0000\n O O10 1.0 0.5050466000000003 0.8858927200000001 0.9159975099999998 1.0000\n O O11 1.0 0.005046600000000003 0.11410728000000016 0.5840024899999998 1.0000\n O O12 1.0 0.49495340000000015 0.11410728 0.08400249 1.0000\n O O13 1.0 0.16007486 0.004452020000000029 0.09936301999999997 1.0000\n O O14 1.0 0.3399251400000002 0.004452019999999981 0.59936302 1.0000\n O O15 1.0 0.8399251400000003 0.9955479800000001 0.9006369799999999 1.0000\n O O16 1.0 0.6600748600000002 0.99554798 0.40063698 1.0000\n O O17 1.0 0.9019204400000004 0.52928835 0.39696994 1.0000\n O O18 1.0 0.5980795600000001 0.5292883500000001 0.89696994 1.0000\n O O19 1.0 0.09807956 0.4707116499999999 0.60303006 1.0000\n O O20 1.0 0.40192044000000016 0.4707116499999999 0.10303006 1.0000\n O O21 1.0 0.8168466000000002 0.70683321 0.45966686999999995 1.0000\n O O22 1.0 0.6831534000000004 0.70683321 0.95966687 1.0000\n O O23 1.0 0.18315340000000008 0.29316679000000023 0.5403331299999998 1.0000\n O O24 1.0 0.3168466 0.29316679 0.04033313 1.0000\n O O25 1.0 0.8123287800000002 0.3333565300000001 0.58242373 1.0000\n O O26 1.0 0.6876712200000004 0.3333565300000001 0.08242372999999999 1.0000\n O O27 1.0 0.18767122000000008 0.6666434699999999 0.41757627 1.0000\n O O28 1.0 0.31232878 0.66664347 0.91757627 1.0000\n O O29 1.0 0.9417720200000004 0.23544723 0.12564236 1.0000\n O O30 1.0 0.55822798 0.23544723 0.62564236 1.0000\n O O31 1.0 0.05822798000000002 0.7645527699999999 0.87435764 1.0000\n O O32 1.0 0.44177202000000004 0.7645527700000001 0.37435764 1.0000\n O O33 1.0 0.83972217 0.16681365000000006 0.28184483 1.0000\n O O34 1.0 0.66027783 0.16681365000000026 0.7818448299999998 1.0000\n O O35 1.0 0.16027783 0.83318635 0.71815517 1.0000\n O O36 1.0 0.33972217000000016 0.8331863500000001 0.21815516999999998 1.0000\n O O37 1.0 0.8700995 0.52035805 0.10992399 1.0000\n O O38 1.0 0.6299005 0.52035805 0.60992399 1.0000\n O O39 1.0 0.1299005 0.47964195 0.89007601 1.0000\n O O40 1.0 0.37009950000000014 0.47964195 0.39007601 1.0000\n O O41 1.0 0.043179570000000014 0.40393764000000004 0.29671101 1.0000\n O O42 1.0 0.45682043000000017 0.40393763999999993 0.79671101 1.0000\n O O43 1.0 0.95682043 0.59606236 0.70328899 1.0000\n O O44 1.0 0.54317957 0.59606236 0.20328898999999995 1.0000\n O O45 1.0 0.13439701 0.16119246000000007 0.2978787699999999 1.0000\n O O46 1.0 0.3656029900000002 0.1611924599999999 0.79787877 1.0000\n O O47 1.0 0.8656029900000003 0.8388075400000001 0.7021212299999998 1.0000\n O O48 1.0 0.63439701 0.83880754 0.20212122999999996 1.0000\n O O49 1.0 0.1676666300000001 0.52183325 0.17316004 1.0000\n O O50 1.0 0.33233337 0.52183325 0.67316004 1.0000\n O O51 1.0 0.83233337 0.4781667500000001 0.82683996 1.0000\n O O52 1.0 0.66766663 0.4781667499999999 0.32683996 1.0000\n Si Si1 1.0 0.25434629844000006 0.14221079835999997 0.27906216763999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d0ec4e7-261a-41d6-abcf-430d06dc5ba0", "mp_id": "mp-1217522", "action_prompt": "Insert a Mc atom in the line between atoms at indices 27 and 10, and the inserted atom must be 2.17 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Ta4Ti4O24\n_chemical_formula_sum \"Tb4 Ta4 Ti4 O24\"\n_cell_length_a 5.250565\n_cell_length_b 7.45333\n_cell_length_c 11.090216\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.45492400000000005 0.748495 0.9555230000000001 1.0000\n Tb Tb2 1.0 0.045076 0.748495 0.45552300000000007 1.0000\n Tb Tb3 1.0 0.545076 0.24849499999999994 0.04447700000000001 1.0000\n Tb Tb4 1.0 0.954924 0.24849499999999994 0.544477 1.0000\n Ta Ta1 1.0 0.460488 0.507097 0.643644 1.0000\n Ta Ta2 1.0 0.539512 0.007097 0.356356 1.0000\n Ta Ta3 1.0 0.960488 0.007097 0.8563560000000001 1.0000\n Ta Ta4 1.0 0.039512 0.507097 0.143644 1.0000\n Ti Ti1 1.0 0.037086 0.991923 0.142287 1.0000\n Ti Ti2 1.0 0.962914 0.491923 0.857713 1.0000\n Ti Ti3 1.0 0.537086 0.491923 0.357713 1.0000\n Ti Ti4 1.0 0.46291400000000005 0.991923 0.6422870000000002 1.0000\n O O1 1.0 0.24055400000000002 0.042246999999999986 0.9725240000000002 1.0000\n O O2 1.0 0.263424 0.458296 0.474435 1.0000\n O O3 1.0 0.759446 0.542247 0.027476000000000004 1.0000\n O O4 1.0 0.736576 0.958296 0.525565 1.0000\n O O5 1.0 0.7634240000000001 0.958296 0.025565 1.0000\n O O6 1.0 0.740554 0.542247 0.527476 1.0000\n O O7 1.0 0.236576 0.458296 0.9744350000000003 1.0000\n O O8 1.0 0.259446 0.042246999999999986 0.472524 1.0000\n O O9 1.0 0.174916 0.7523459999999998 0.117768 1.0000\n O O10 1.0 0.325084 0.7523459999999998 0.6177680000000001 1.0000\n O O11 1.0 0.8250840000000002 0.252346 0.8822320000000001 1.0000\n O O12 1.0 0.674916 0.252346 0.382232 1.0000\n O O13 1.0 0.620961 0.566518 0.792334 1.0000\n O O14 1.0 0.883737 0.934457 0.289609 1.0000\n O O15 1.0 0.37903900000000007 0.066518 0.207666 1.0000\n O O16 1.0 0.116263 0.43445699999999987 0.710391 1.0000\n O O17 1.0 0.38373700000000005 0.43445699999999987 0.21039100000000002 1.0000\n O O18 1.0 0.12096100000000001 0.066518 0.707666 1.0000\n O O19 1.0 0.616263 0.934457 0.789609 1.0000\n O O20 1.0 0.879039 0.566518 0.292334 1.0000\n O O21 1.0 0.060596 0.748622 0.855972 1.0000\n O O22 1.0 0.4394040000000001 0.748622 0.355972 1.0000\n O O23 1.0 0.939404 0.248622 0.144028 1.0000\n O O24 1.0 0.560596 0.248622 0.644028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Ta4Ti4O24Mc\n_chemical_formula_sum \"Tb4 Ta4 Ti4 O24 Mc1\"\n_cell_length_a 5.250565\n_cell_length_b 7.45333\n_cell_length_c 11.090216\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.45492400000000005 0.748495 0.9555230000000001 1.0000\n Tb Tb2 1.0 0.045076 0.748495 0.45552300000000007 1.0000\n Tb Tb3 1.0 0.545076 0.24849499999999994 0.04447700000000001 1.0000\n Tb Tb4 1.0 0.954924 0.24849499999999994 0.544477 1.0000\n Ta Ta1 1.0 0.460488 0.507097 0.643644 1.0000\n Ta Ta2 1.0 0.539512 0.007097 0.356356 1.0000\n Ta Ta3 1.0 0.960488 0.007097 0.8563560000000001 1.0000\n Ta Ta4 1.0 0.039512 0.507097 0.143644 1.0000\n Ti Ti1 1.0 0.037086 0.991923 0.142287 1.0000\n Ti Ti2 1.0 0.962914 0.491923 0.857713 1.0000\n Ti Ti3 1.0 0.537086 0.491923 0.357713 1.0000\n Ti Ti4 1.0 0.46291400000000005 0.991923 0.6422870000000002 1.0000\n O O1 1.0 0.24055400000000002 0.042246999999999986 0.9725240000000002 1.0000\n O O2 1.0 0.263424 0.458296 0.474435 1.0000\n O O3 1.0 0.759446 0.542247 0.027476000000000004 1.0000\n O O4 1.0 0.736576 0.958296 0.525565 1.0000\n O O5 1.0 0.7634240000000001 0.958296 0.025565 1.0000\n O O6 1.0 0.740554 0.542247 0.527476 1.0000\n O O7 1.0 0.236576 0.458296 0.9744350000000003 1.0000\n O O8 1.0 0.259446 0.042246999999999986 0.472524 1.0000\n O O9 1.0 0.174916 0.7523459999999998 0.117768 1.0000\n O O10 1.0 0.325084 0.7523459999999998 0.6177680000000001 1.0000\n O O11 1.0 0.8250840000000002 0.252346 0.8822320000000001 1.0000\n O O12 1.0 0.674916 0.252346 0.382232 1.0000\n O O13 1.0 0.620961 0.566518 0.792334 1.0000\n O O14 1.0 0.883737 0.934457 0.289609 1.0000\n O O15 1.0 0.37903900000000007 0.066518 0.207666 1.0000\n O O16 1.0 0.116263 0.43445699999999987 0.710391 1.0000\n O O17 1.0 0.38373700000000005 0.43445699999999987 0.21039100000000002 1.0000\n O O18 1.0 0.12096100000000001 0.066518 0.707666 1.0000\n O O19 1.0 0.616263 0.934457 0.789609 1.0000\n O O20 1.0 0.879039 0.566518 0.292334 1.0000\n O O21 1.0 0.060596 0.748622 0.855972 1.0000\n O O22 1.0 0.4394040000000001 0.748622 0.355972 1.0000\n O O23 1.0 0.939404 0.248622 0.144028 1.0000\n O O24 1.0 0.560596 0.248622 0.644028 1.0000\n Mc Mc1 1.0 0.31867886300000003 0.46209814599999993 0.540752882 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0872e44-81c7-4d4a-a808-1c0bf910c3dc", "mp_id": "mp-1518352", "action_prompt": "Insert a Np atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.49 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaEuZrVO6\n_chemical_formula_sum \"Ca1 Eu1 Zr1 V1 O6\"\n_cell_length_a 5.67914791\n_cell_length_b 5.67914791\n_cell_length_c 5.679147909999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.74163639 0.25836361 0.25836361 1.0000\n O O2 1.0 0.25836361 0.74163639 0.74163639 1.0000\n O O3 1.0 0.7416363899999999 0.25836361 0.74163639 1.0000\n O O4 1.0 0.2583636099999999 0.74163639 0.25836361 1.0000\n O O5 1.0 0.74163639 0.74163639 0.25836361 1.0000\n O O6 1.0 0.25836360999999997 0.25836361 0.74163639 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaEuZrVO6Np\n_chemical_formula_sum \"Ca1 Eu1 Zr1 V1 O6 Np1\"\n_cell_length_a 5.67914791\n_cell_length_b 5.67914791\n_cell_length_c 5.679147909999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7500000000000001 0.7499999999999999 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.74163639 0.25836361 0.25836361 1.0000\n O O2 1.0 0.25836361 0.74163639 0.74163639 1.0000\n O O3 1.0 0.7416363899999999 0.25836361 0.74163639 1.0000\n O O4 1.0 0.2583636099999999 0.74163639 0.25836361 1.0000\n O O5 1.0 0.74163639 0.74163639 0.25836361 1.0000\n O O6 1.0 0.25836360999999997 0.25836361 0.74163639 1.0000\n Np Np1 1.0 0.7456007411400001 0.49139925885999997 0.74560074114 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "57e35e0c-0b14-4f91-a467-b0c792a413b1", "mp_id": "mp-1199320", "action_prompt": "Insert a Pb atom in the line between atoms at indices 11 and 24, and the inserted atom must be 3.01 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Cr4P8O30\n_chemical_formula_sum \"Na8 Cr4 P8 O30\"\n_cell_length_a 9.877316\n_cell_length_b 7.865719\n_cell_length_c 10.52743636\n_cell_angle_alpha 54.48099449\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.341405 0.8558460000000001 0.680291 1.0000\n Na Na2 1.0 0.158595 0.8558460000000003 0.180291 1.0000\n Na Na3 1.0 0.6585950000000002 0.14415400000000003 0.319709 1.0000\n Na Na4 1.0 0.841405 0.14415399999999967 0.8197090000000004 1.0000\n Na Na5 1.0 0.535491 0.845943 0.213489 1.0000\n Na Na6 1.0 0.9645090000000001 0.845943 0.713489 1.0000\n Na Na7 1.0 0.464509 0.15405700000000006 0.786511 1.0000\n Na Na8 1.0 0.035491 0.15405700000000008 0.28651100000000007 1.0000\n Cr Cr1 1.0 0.24395000000000003 0.3696809999999999 0.947471 1.0000\n Cr Cr2 1.0 0.25605 0.369681 0.447471 1.0000\n Cr Cr3 1.0 0.7560500000000001 0.6303190000000003 0.052529 1.0000\n Cr Cr4 1.0 0.74395 0.6303190000000001 0.552529 1.0000\n P P1 1.0 0.353576 0.12876500000000002 0.300038 1.0000\n P P2 1.0 0.146424 0.12876500000000002 0.800038 1.0000\n P P3 1.0 0.6464240000000001 0.871235 0.6999620000000001 1.0000\n P P4 1.0 0.853576 0.8712350000000001 0.19996200000000006 1.0000\n P P5 1.0 0.376128 0.5810230000000003 0.102611 1.0000\n P P6 1.0 0.12387200000000001 0.581023 0.602611 1.0000\n P P7 1.0 0.623872 0.41897699999999993 0.8973890000000001 1.0000\n P P8 1.0 0.8761280000000001 0.41897700000000027 0.397389 1.0000\n O O1 1.0 0.2542170000000001 0.14434599999999992 0.17977200000000007 1.0000\n O O2 1.0 0.245783 0.14434599999999997 0.679772 1.0000\n O O3 1.0 0.7457830000000001 0.8556540000000007 0.820228 1.0000\n O O4 1.0 0.754217 0.8556540000000006 0.320228 1.0000\n O O5 1.0 0.4414040000000001 0.345547 0.209634 1.0000\n O O6 1.0 0.058596 0.34554699999999994 0.709634 1.0000\n O O7 1.0 0.558596 0.6544530000000001 0.7903660000000003 1.0000\n O O8 1.0 0.941404 0.6544530000000001 0.290366 1.0000\n O O9 1.0 0.229664 0.127161 0.925162 1.0000\n O O10 1.0 0.270336 0.127161 0.425162 1.0000\n O O11 1.0 0.770336 0.8728390000000004 0.074838 1.0000\n O O12 1.0 0.729664 0.8728390000000006 0.574838 1.0000\n O O13 1.0 0.45746 0.9588940000000002 0.362008 1.0000\n O O14 1.0 0.04254 0.9588940000000001 0.862008 1.0000\n O O15 1.0 0.54254 0.041105999999999865 0.6379920000000001 1.0000\n O O16 1.0 0.9574600000000001 0.041105999999999955 0.13799200000000006 1.0000\n O O17 1.0 0.22812300000000002 0.581582 0.712403 1.0000\n O O18 1.0 0.271877 0.581582 0.212403 1.0000\n O O19 1.0 0.7718770000000001 0.41841800000000035 0.287597 1.0000\n O O20 1.0 0.728123 0.418418 0.7875970000000001 1.0000\n O O21 1.0 0.306543 0.6011690000000001 0.963525 1.0000\n O O22 1.0 0.19345700000000005 0.6011690000000003 0.463525 1.0000\n O O23 1.0 0.693457 0.398831 0.036475 1.0000\n O O24 1.0 0.8065430000000001 0.398831 0.536475 1.0000\n O O25 1.0 0.49252500000000005 0.731338 0.056033 1.0000\n O O26 1.0 0.007475 0.7313379999999999 0.556033 1.0000\n O O27 1.0 0.507475 0.268662 0.943967 1.0000\n O O28 1.0 0.992525 0.26866199999999985 0.44396700000000017 1.0000\n O O29 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n O O30 1.0 0.0 0.5 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Cr4P8O30Pb\n_chemical_formula_sum \"Na8 Cr4 P8 O30 Pb1\"\n_cell_length_a 9.877316\n_cell_length_b 7.865719\n_cell_length_c 10.52743636\n_cell_angle_alpha 54.48099449\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.341405 0.8558460000000001 0.680291 1.0000\n Na Na2 1.0 0.158595 0.8558460000000003 0.180291 1.0000\n Na Na3 1.0 0.6585950000000002 0.14415400000000003 0.319709 1.0000\n Na Na4 1.0 0.841405 0.14415399999999967 0.8197090000000004 1.0000\n Na Na5 1.0 0.535491 0.845943 0.213489 1.0000\n Na Na6 1.0 0.9645090000000001 0.845943 0.713489 1.0000\n Na Na7 1.0 0.464509 0.15405700000000006 0.786511 1.0000\n Na Na8 1.0 0.035491 0.15405700000000008 0.28651100000000007 1.0000\n Cr Cr1 1.0 0.24395000000000003 0.3696809999999999 0.947471 1.0000\n Cr Cr2 1.0 0.25605 0.369681 0.447471 1.0000\n Cr Cr3 1.0 0.7560500000000001 0.6303190000000003 0.052529 1.0000\n Cr Cr4 1.0 0.74395 0.6303190000000001 0.552529 1.0000\n P P1 1.0 0.353576 0.12876500000000002 0.300038 1.0000\n P P2 1.0 0.146424 0.12876500000000002 0.800038 1.0000\n P P3 1.0 0.6464240000000001 0.871235 0.6999620000000001 1.0000\n P P4 1.0 0.853576 0.8712350000000001 0.19996200000000006 1.0000\n P P5 1.0 0.376128 0.5810230000000003 0.102611 1.0000\n P P6 1.0 0.12387200000000001 0.581023 0.602611 1.0000\n P P7 1.0 0.623872 0.41897699999999993 0.8973890000000001 1.0000\n P P8 1.0 0.8761280000000001 0.41897700000000027 0.397389 1.0000\n O O1 1.0 0.2542170000000001 0.14434599999999992 0.17977200000000007 1.0000\n O O2 1.0 0.245783 0.14434599999999997 0.679772 1.0000\n O O3 1.0 0.7457830000000001 0.8556540000000007 0.820228 1.0000\n O O4 1.0 0.754217 0.8556540000000006 0.320228 1.0000\n O O5 1.0 0.4414040000000001 0.345547 0.209634 1.0000\n O O6 1.0 0.058596 0.34554699999999994 0.709634 1.0000\n O O7 1.0 0.558596 0.6544530000000001 0.7903660000000003 1.0000\n O O8 1.0 0.941404 0.6544530000000001 0.290366 1.0000\n O O9 1.0 0.229664 0.127161 0.925162 1.0000\n O O10 1.0 0.270336 0.127161 0.425162 1.0000\n O O11 1.0 0.770336 0.8728390000000004 0.074838 1.0000\n O O12 1.0 0.729664 0.8728390000000006 0.574838 1.0000\n O O13 1.0 0.45746 0.9588940000000002 0.362008 1.0000\n O O14 1.0 0.04254 0.9588940000000001 0.862008 1.0000\n O O15 1.0 0.54254 0.041105999999999865 0.6379920000000001 1.0000\n O O16 1.0 0.9574600000000001 0.041105999999999955 0.13799200000000006 1.0000\n O O17 1.0 0.22812300000000002 0.581582 0.712403 1.0000\n O O18 1.0 0.271877 0.581582 0.212403 1.0000\n O O19 1.0 0.7718770000000001 0.41841800000000035 0.287597 1.0000\n O O20 1.0 0.728123 0.418418 0.7875970000000001 1.0000\n O O21 1.0 0.306543 0.6011690000000001 0.963525 1.0000\n O O22 1.0 0.19345700000000005 0.6011690000000003 0.463525 1.0000\n O O23 1.0 0.693457 0.398831 0.036475 1.0000\n O O24 1.0 0.8065430000000001 0.398831 0.536475 1.0000\n O O25 1.0 0.49252500000000005 0.731338 0.056033 1.0000\n O O26 1.0 0.007475 0.7313379999999999 0.556033 1.0000\n O O27 1.0 0.507475 0.268662 0.943967 1.0000\n O O28 1.0 0.992525 0.26866199999999985 0.44396700000000017 1.0000\n O O29 1.0 0.49999999999999994 0.5 0.4999999999999999 1.0000\n O O30 1.0 0.0 0.5 0.0 1.0000\n Pb Pb1 1.0 0.592979546 0.4882177720000001 0.38142439499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "81d2af06-5b59-4919-8a3e-d36bbaa6f3ef", "mp_id": "mp-30823", "action_prompt": "Insert a Tm atom in the line between atoms at indices 10 and 9, and the inserted atom must be 1.68 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu10Os6\n_chemical_formula_sum \"Pu10 Os6\"\n_cell_length_a 8.23288286\n_cell_length_b 8.23288286\n_cell_length_c 8.23288286\n_cell_angle_alpha 96.50346547\n_cell_angle_beta 96.50346547\n_cell_angle_gamma 140.66682847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.7500000000000001 0.25000000000000006 0.5 1.0000\n Pu Pu2 1.0 0.25 0.75 0.5 1.0000\n Pu Pu3 1.0 0.219436 0.9129660000000002 0.132402 1.0000\n Pu Pu4 1.0 0.087034 0.219436 0.306469 1.0000\n Pu Pu5 1.0 0.9129660000000003 0.7805640000000001 0.6935310000000001 1.0000\n Pu Pu6 1.0 0.7805639999999999 0.08703400000000021 0.8675980000000003 1.0000\n Pu Pu7 1.0 0.4129660000000001 0.7194360000000001 0.132402 1.0000\n Pu Pu8 1.0 0.587034 0.2805640000000002 0.8675980000000003 1.0000\n Pu Pu9 1.0 0.719436 0.587034 0.306469 1.0000\n Pu Pu10 1.0 0.28056399999999987 0.41296600000000006 0.6935310000000001 1.0000\n Os Os1 1.0 0.25 0.25 0.0 1.0000\n Os Os2 1.0 0.75 0.75 0.0 1.0000\n Os Os3 1.0 0.6504640000000002 0.8495360000000001 0.5 1.0000\n Os Os4 1.0 0.15046400000000001 0.6504640000000003 0.8009290000000003 1.0000\n Os Os5 1.0 0.8495359999999994 0.349536 0.19907100000000008 1.0000\n Os Os6 1.0 0.349536 0.15046400000000001 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu10Os6Tm\n_chemical_formula_sum \"Pu10 Os6 Tm1\"\n_cell_length_a 8.23288286\n_cell_length_b 8.23288286\n_cell_length_c 8.23288286\n_cell_angle_alpha 96.50346547\n_cell_angle_beta 96.50346547\n_cell_angle_gamma 140.66682847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.7500000000000001 0.25000000000000006 0.5 1.0000\n Pu Pu2 1.0 0.25 0.75 0.5 1.0000\n Pu Pu3 1.0 0.219436 0.9129660000000002 0.132402 1.0000\n Pu Pu4 1.0 0.087034 0.219436 0.306469 1.0000\n Pu Pu5 1.0 0.9129660000000003 0.7805640000000001 0.6935310000000001 1.0000\n Pu Pu6 1.0 0.7805639999999999 0.08703400000000021 0.8675980000000003 1.0000\n Pu Pu7 1.0 0.4129660000000001 0.7194360000000001 0.132402 1.0000\n Pu Pu8 1.0 0.587034 0.2805640000000002 0.8675980000000003 1.0000\n Pu Pu9 1.0 0.719436 0.587034 0.306469 1.0000\n Pu Pu10 1.0 0.28056399999999987 0.41296600000000006 0.6935310000000001 1.0000\n Os Os1 1.0 0.25 0.25 0.0 1.0000\n Os Os2 1.0 0.75 0.75 0.0 1.0000\n Os Os3 1.0 0.6504640000000002 0.8495360000000001 0.5 1.0000\n Os Os4 1.0 0.15046400000000001 0.6504640000000003 0.8009290000000003 1.0000\n Os Os5 1.0 0.8495359999999994 0.349536 0.19907100000000008 1.0000\n Os Os6 1.0 0.349536 0.15046400000000001 0.5 1.0000\n Tm Tm1 1.0 0.259108072 0.29856386800000007 0.20667223800000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd943f32-5897-4050-aa8a-f961dffc0b3e", "mp_id": "mp-1207393", "action_prompt": "Insert a Ce atom in the line between atoms at indices 7 and 10, and the inserted atom must be 3.89 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr6Ga10\n_chemical_formula_sum \"Zr6 Ga10\"\n_cell_length_a 5.68468778\n_cell_length_b 5.684686339999999\n_cell_length_c 9.00047642\n_cell_angle_alpha 90.00156011999998\n_cell_angle_beta 90.00158053\n_cell_angle_gamma 102.60473413999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.20446599999999995 0.795535 0.0 1.0000\n Zr Zr2 1.0 0.795534 0.20446600000000004 0.0 1.0000\n Zr Zr3 1.0 0.79552515 0.20447485 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.20447485 0.79552515 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.64048478 0.64048478 0.24995547 1.0000\n Zr Zr6 1.0 0.35951521999999997 0.35951522 0.75004453 1.0000\n Ga Ga1 1.0 0.49550990999999994 0.08008107 0.24996119000000003 1.0000\n Ga Ga2 1.0 0.50449009 0.9199189299999999 0.75003881 1.0000\n Ga Ga3 1.0 0.08008107 0.49550891 0.24996119000000003 1.0000\n Ga Ga4 1.0 0.9199179299999999 0.50449009 0.75003881 1.0000\n Ga Ga5 1.0 0.02089012 0.02089012 0.24993082000000003 1.0000\n Ga Ga6 1.0 0.9791098799999991 0.97911088 0.75006918 1.0000\n Ga Ga7 1.0 0.31725142999999995 0.31725143 0.05077249 1.0000\n Ga Ga8 1.0 0.68274857 0.68274857 0.94922651 1.0000\n Ga Ga9 1.0 0.68271983 0.68271983 0.55077506 1.0000\n Ga Ga10 1.0 0.31728017 0.31728017 0.44922594000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr6Ga10Ce\n_chemical_formula_sum \"Zr6 Ga10 Ce1\"\n_cell_length_a 5.68468778\n_cell_length_b 5.684686339999999\n_cell_length_c 9.00047642\n_cell_angle_alpha 90.00156011999998\n_cell_angle_beta 90.00158053\n_cell_angle_gamma 102.60473413999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.20446599999999995 0.795535 0.0 1.0000\n Zr Zr2 1.0 0.795534 0.20446600000000004 0.0 1.0000\n Zr Zr3 1.0 0.79552515 0.20447485 0.49999999999999994 1.0000\n Zr Zr4 1.0 0.20447485 0.79552515 0.49999999999999994 1.0000\n Zr Zr5 1.0 0.64048478 0.64048478 0.24995547 1.0000\n Zr Zr6 1.0 0.35951521999999997 0.35951522 0.75004453 1.0000\n Ga Ga1 1.0 0.49550990999999994 0.08008107 0.24996119000000003 1.0000\n Ga Ga2 1.0 0.50449009 0.9199189299999999 0.75003881 1.0000\n Ga Ga3 1.0 0.08008107 0.49550891 0.24996119000000003 1.0000\n Ga Ga4 1.0 0.9199179299999999 0.50449009 0.75003881 1.0000\n Ga Ga5 1.0 0.02089012 0.02089012 0.24993082000000003 1.0000\n Ga Ga6 1.0 0.9791098799999991 0.97911088 0.75006918 1.0000\n Ga Ga7 1.0 0.31725142999999995 0.31725143 0.05077249 1.0000\n Ga Ga8 1.0 0.68274857 0.68274857 0.94922651 1.0000\n Ga Ga9 1.0 0.68271983 0.68271983 0.55077506 1.0000\n Ga Ga10 1.0 0.31728017 0.31728017 0.44922594000000005 1.0000\n Ce Ce1 1.0 0.23222330689 0.41376570997 0.46847801162999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9315887d-0f38-48d0-b7e0-00e1bdf7b851", "mp_id": "mp-1224145", "action_prompt": "Insert a Fm atom in the line between atoms at indices 35 and 44, and the inserted atom must be 2.18 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo8P8O44\n_chemical_formula_sum \"K8 Mo8 P8 O44\"\n_cell_length_a 10.3004\n_cell_length_b 10.038354\n_cell_length_c 10.06067308\n_cell_angle_alpha 81.80227319\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.179934 0.23187599999999997 0.046593 1.0000\n K K2 1.0 0.679934 0.7681240000000001 0.953407 1.0000\n K K3 1.0 0.823758 0.7643139999999999 0.44225299999999995 1.0000\n K K4 1.0 0.323758 0.235686 0.557747 1.0000\n K K5 1.0 2e-06 0.99961 0.750048 1.0000\n K K6 1.0 0.500002 0.00039000000000000287 0.24995199999999998 1.0000\n K K7 1.0 0.080114 0.497509 0.259535 1.0000\n K K8 1.0 0.580114 0.502491 0.740465 1.0000\n Mo Mo1 1.0 0.08497 0.652082 0.889595 1.0000\n Mo Mo2 1.0 0.58497 0.347918 0.110405 1.0000\n Mo Mo3 1.0 0.9159890000000002 0.34738700000000006 0.608978 1.0000\n Mo Mo4 1.0 0.415989 0.652613 0.391022 1.0000\n Mo Mo5 1.0 0.320365 0.927031 0.899229 1.0000\n Mo Mo6 1.0 0.820365 0.072969 0.10077100000000001 1.0000\n Mo Mo7 1.0 0.680095 0.072229 0.600473 1.0000\n Mo Mo8 1.0 0.180095 0.9277710000000001 0.399527 1.0000\n P P1 1.0 0.075324 0.872683 0.106583 1.0000\n P P2 1.0 0.575324 0.127317 0.893417 1.0000\n P P3 1.0 0.925332 0.127961 0.393193 1.0000\n P P4 1.0 0.425332 0.8720389999999999 0.606807 1.0000\n P P5 1.0 0.378223 0.607106 0.066122 1.0000\n P P6 1.0 0.8782230000000001 0.392894 0.9338779999999999 1.0000\n P P7 1.0 0.62148 0.392453 0.43343899999999996 1.0000\n P P8 1.0 0.12148 0.607547 0.566561 1.0000\n O O1 1.0 0.259893 0.08054499999999996 0.8183530000000001 1.0000\n O O2 1.0 0.759893 0.919455 0.181647 1.0000\n O O3 1.0 0.739675 0.918472 0.681574 1.0000\n O O4 1.0 0.23967500000000003 0.081528 0.318426 1.0000\n O O5 1.0 0.475312 0.033368999999999996 0.9768130000000002 1.0000\n O O6 1.0 0.9753120000000001 0.966631 0.023187 1.0000\n O O7 1.0 0.524622 0.9668629999999999 0.523282 1.0000\n O O8 1.0 0.024622 0.03313700000000001 0.476718 1.0000\n O O9 1.0 0.0030730000000000006 0.4658909999999999 0.975582 1.0000\n O O10 1.0 0.503073 0.534109 0.024418 1.0000\n O O11 1.0 0.9967030000000001 0.533814 0.524096 1.0000\n O O12 1.0 0.49670300000000006 0.466186 0.475904 1.0000\n O O13 1.0 0.19753499999999996 0.804278 0.835099 1.0000\n O O14 1.0 0.697535 0.195722 0.164901 1.0000\n O O15 1.0 0.8023770000000001 0.195931 0.664263 1.0000\n O O16 1.0 0.302377 0.804069 0.335737 1.0000\n O O17 1.0 0.21207600000000001 0.9343160000000001 0.070815 1.0000\n O O18 1.0 0.712076 0.065684 0.929185 1.0000\n O O19 1.0 0.7884010000000001 0.067057 0.42903099999999994 1.0000\n O O20 1.0 0.288401 0.9329429999999999 0.570969 1.0000\n O O21 1.0 0.40625200000000006 0.758866 0.023928 1.0000\n O O22 1.0 0.906252 0.24113399999999993 0.976072 1.0000\n O O23 1.0 0.593403 0.240757 0.4760400000000001 1.0000\n O O24 1.0 0.093403 0.759243 0.52396 1.0000\n O O25 1.0 0.448905 0.869992 0.75904 1.0000\n O O26 1.0 0.948905 0.130008 0.24096 1.0000\n O O27 1.0 0.551771 0.13034 0.740944 1.0000\n O O28 1.0 0.051771 0.8696600000000001 0.259056 1.0000\n O O29 1.0 0.060853 0.726022 0.076572 1.0000\n O O30 1.0 0.560853 0.2739779999999999 0.923428 1.0000\n O O31 1.0 0.941577 0.274844 0.42307100000000003 1.0000\n O O32 1.0 0.44157700000000005 0.725156 0.576929 1.0000\n O O33 1.0 0.143018 0.57377 0.72046 1.0000\n O O34 1.0 0.643018 0.42622999999999994 0.27954 1.0000\n O O35 1.0 0.855724 0.426315 0.778847 1.0000\n O O36 1.0 0.355724 0.573685 0.22115299999999996 1.0000\n O O37 1.0 0.256494 0.556985 0.997386 1.0000\n O O38 1.0 0.756494 0.443015 0.002614 1.0000\n O O39 1.0 0.739038 0.44259 0.509218 1.0000\n O O40 1.0 0.23903800000000003 0.55741 0.49078200000000005 1.0000\n O O41 1.0 0.934356 0.7149040000000001 0.833483 1.0000\n O O42 1.0 0.434356 0.285096 0.166517 1.0000\n O O43 1.0 0.065656 0.284448 0.667808 1.0000\n O O44 1.0 0.565656 0.715552 0.332192 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo8P8O44Fm\n_chemical_formula_sum \"K8 Mo8 P8 O44 Fm1\"\n_cell_length_a 10.3004\n_cell_length_b 10.038354\n_cell_length_c 10.06067308\n_cell_angle_alpha 81.80227319\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.179934 0.23187599999999997 0.046593 1.0000\n K K2 1.0 0.679934 0.7681240000000001 0.953407 1.0000\n K K3 1.0 0.823758 0.7643139999999999 0.44225299999999995 1.0000\n K K4 1.0 0.323758 0.235686 0.557747 1.0000\n K K5 1.0 2e-06 0.99961 0.750048 1.0000\n K K6 1.0 0.500002 0.00039000000000000287 0.24995199999999998 1.0000\n K K7 1.0 0.080114 0.497509 0.259535 1.0000\n K K8 1.0 0.580114 0.502491 0.740465 1.0000\n Mo Mo1 1.0 0.08497 0.652082 0.889595 1.0000\n Mo Mo2 1.0 0.58497 0.347918 0.110405 1.0000\n Mo Mo3 1.0 0.9159890000000002 0.34738700000000006 0.608978 1.0000\n Mo Mo4 1.0 0.415989 0.652613 0.391022 1.0000\n Mo Mo5 1.0 0.320365 0.927031 0.899229 1.0000\n Mo Mo6 1.0 0.820365 0.072969 0.10077100000000001 1.0000\n Mo Mo7 1.0 0.680095 0.072229 0.600473 1.0000\n Mo Mo8 1.0 0.180095 0.9277710000000001 0.399527 1.0000\n P P1 1.0 0.075324 0.872683 0.106583 1.0000\n P P2 1.0 0.575324 0.127317 0.893417 1.0000\n P P3 1.0 0.925332 0.127961 0.393193 1.0000\n P P4 1.0 0.425332 0.8720389999999999 0.606807 1.0000\n P P5 1.0 0.378223 0.607106 0.066122 1.0000\n P P6 1.0 0.8782230000000001 0.392894 0.9338779999999999 1.0000\n P P7 1.0 0.62148 0.392453 0.43343899999999996 1.0000\n P P8 1.0 0.12148 0.607547 0.566561 1.0000\n O O1 1.0 0.259893 0.08054499999999996 0.8183530000000001 1.0000\n O O2 1.0 0.759893 0.919455 0.181647 1.0000\n O O3 1.0 0.739675 0.918472 0.681574 1.0000\n O O4 1.0 0.23967500000000003 0.081528 0.318426 1.0000\n O O5 1.0 0.475312 0.033368999999999996 0.9768130000000002 1.0000\n O O6 1.0 0.9753120000000001 0.966631 0.023187 1.0000\n O O7 1.0 0.524622 0.9668629999999999 0.523282 1.0000\n O O8 1.0 0.024622 0.03313700000000001 0.476718 1.0000\n O O9 1.0 0.0030730000000000006 0.4658909999999999 0.975582 1.0000\n O O10 1.0 0.503073 0.534109 0.024418 1.0000\n O O11 1.0 0.9967030000000001 0.533814 0.524096 1.0000\n O O12 1.0 0.49670300000000006 0.466186 0.475904 1.0000\n O O13 1.0 0.19753499999999996 0.804278 0.835099 1.0000\n O O14 1.0 0.697535 0.195722 0.164901 1.0000\n O O15 1.0 0.8023770000000001 0.195931 0.664263 1.0000\n O O16 1.0 0.302377 0.804069 0.335737 1.0000\n O O17 1.0 0.21207600000000001 0.9343160000000001 0.070815 1.0000\n O O18 1.0 0.712076 0.065684 0.929185 1.0000\n O O19 1.0 0.7884010000000001 0.067057 0.42903099999999994 1.0000\n O O20 1.0 0.288401 0.9329429999999999 0.570969 1.0000\n O O21 1.0 0.40625200000000006 0.758866 0.023928 1.0000\n O O22 1.0 0.906252 0.24113399999999993 0.976072 1.0000\n O O23 1.0 0.593403 0.240757 0.4760400000000001 1.0000\n O O24 1.0 0.093403 0.759243 0.52396 1.0000\n O O25 1.0 0.448905 0.869992 0.75904 1.0000\n O O26 1.0 0.948905 0.130008 0.24096 1.0000\n O O27 1.0 0.551771 0.13034 0.740944 1.0000\n O O28 1.0 0.051771 0.8696600000000001 0.259056 1.0000\n O O29 1.0 0.060853 0.726022 0.076572 1.0000\n O O30 1.0 0.560853 0.2739779999999999 0.923428 1.0000\n O O31 1.0 0.941577 0.274844 0.42307100000000003 1.0000\n O O32 1.0 0.44157700000000005 0.725156 0.576929 1.0000\n O O33 1.0 0.143018 0.57377 0.72046 1.0000\n O O34 1.0 0.643018 0.42622999999999994 0.27954 1.0000\n O O35 1.0 0.855724 0.426315 0.778847 1.0000\n O O36 1.0 0.355724 0.573685 0.22115299999999996 1.0000\n O O37 1.0 0.256494 0.556985 0.997386 1.0000\n O O38 1.0 0.756494 0.443015 0.002614 1.0000\n O O39 1.0 0.739038 0.44259 0.509218 1.0000\n O O40 1.0 0.23903800000000003 0.55741 0.49078200000000005 1.0000\n O O41 1.0 0.934356 0.7149040000000001 0.833483 1.0000\n O O42 1.0 0.434356 0.285096 0.166517 1.0000\n O O43 1.0 0.065656 0.284448 0.667808 1.0000\n O O44 1.0 0.565656 0.715552 0.332192 1.0000\n Fm Fm1 1.0 0.45835177600000004 0.59028232 0.284266176 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df4d10aa-7e2f-4082-9de8-9fb4a17b5aec", "mp_id": "mp-558805", "action_prompt": "Insert a Am atom in the line between atoms at indices 3 and 41, and the inserted atom must be 4.66 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Nd4B8O24\n_chemical_formula_sum \"Na12 Nd4 B8 O24\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Nd4B8O24Am\n_chemical_formula_sum \"Na12 Nd4 B8 O24 Am1\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n Am Am1 1.0 0.25956634399999995 0.8058131939999998 0.8214405269999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "342927d8-ea93-4aa0-ae65-10c0fdc2a7eb", "mp_id": "mp-27187", "action_prompt": "Insert a Ir atom in the line between atoms at indices 11 and 26, and the inserted atom must be 1.55 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8Tl4F20\n_chemical_formula_sum \"Be8 Tl4 F20\"\n_cell_length_a 4.62468618\n_cell_length_b 8.04797323\n_cell_length_c 12.20578461\n_cell_angle_alpha 88.51685112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.4776787699999999 0.16741454 0.7968536799999999 1.0000\n Be Be2 1.0 0.4776787699999999 0.8325854599999999 0.7031463200000001 1.0000\n Be Be3 1.0 0.52232123 0.83258546 0.20314632 1.0000\n Be Be4 1.0 0.52232123 0.16741454 0.29685368 1.0000\n Be Be5 1.0 0.97790077 0.66735052 0.79695615 1.0000\n Be Be6 1.0 0.97790077 0.33264948 0.70304385 1.0000\n Be Be7 1.0 0.02209923 0.33264948 0.20304384999999997 1.0000\n Be Be8 1.0 0.02209923 0.66735052 0.29695615 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Tl Tl4 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.58756568 5.8629020249076e-17 0.7500000000000001 1.0000\n F F2 1.0 0.41243432 0.0 0.25 1.0000\n F F3 1.0 0.08824328999999999 0.4999999999999999 0.7500000000000001 1.0000\n F F4 1.0 0.9117567099999999 0.5 0.25 1.0000\n F F5 1.0 0.15263211999999998 0.18924702000000007 0.76223353 1.0000\n F F6 1.0 0.15263211999999998 0.8107529800000005 0.73776647 1.0000\n F F7 1.0 0.84736788 0.8107529800000003 0.23776647 1.0000\n F F8 1.0 0.84736788 0.18924702000000007 0.26223353 1.0000\n F F9 1.0 0.6528398499999999 0.6893238000000004 0.7623991899999999 1.0000\n F F10 1.0 0.6528398499999999 0.3106762 0.73760081 1.0000\n F F11 1.0 0.34716015 0.3106762 0.23760080999999997 1.0000\n F F12 1.0 0.34716015 0.6893238000000004 0.26239919 1.0000\n F F13 1.0 0.50997025 0.17107039000000016 0.91953131 1.0000\n F F14 1.0 0.50997025 0.8289296100000003 0.58046869 1.0000\n F F15 1.0 0.49002974999999993 0.8289296100000003 0.08046869 1.0000\n F F16 1.0 0.49002974999999993 0.17107039000000016 0.41953131 1.0000\n F F17 1.0 0.00999591 0.6706581300000003 0.9196580199999999 1.0000\n F F18 1.0 0.00999591 0.32934187000000015 0.58034198 1.0000\n F F19 1.0 0.99000409 0.32934187000000015 0.08034198 1.0000\n F F20 1.0 0.99000409 0.6706581300000003 0.41965802 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8Tl4F20Ir\n_chemical_formula_sum \"Be8 Tl4 F20 Ir1\"\n_cell_length_a 4.62468618\n_cell_length_b 8.04797323\n_cell_length_c 12.20578461\n_cell_angle_alpha 88.51685112\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.4776787699999999 0.16741454 0.7968536799999999 1.0000\n Be Be2 1.0 0.4776787699999999 0.8325854599999999 0.7031463200000001 1.0000\n Be Be3 1.0 0.52232123 0.83258546 0.20314632 1.0000\n Be Be4 1.0 0.52232123 0.16741454 0.29685368 1.0000\n Be Be5 1.0 0.97790077 0.66735052 0.79695615 1.0000\n Be Be6 1.0 0.97790077 0.33264948 0.70304385 1.0000\n Be Be7 1.0 0.02209923 0.33264948 0.20304384999999997 1.0000\n Be Be8 1.0 0.02209923 0.66735052 0.29695615 1.0000\n Tl Tl1 1.0 0.0 0.0 0.0 1.0000\n Tl Tl2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tl Tl3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Tl Tl4 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n F F1 1.0 0.58756568 5.8629020249076e-17 0.7500000000000001 1.0000\n F F2 1.0 0.41243432 0.0 0.25 1.0000\n F F3 1.0 0.08824328999999999 0.4999999999999999 0.7500000000000001 1.0000\n F F4 1.0 0.9117567099999999 0.5 0.25 1.0000\n F F5 1.0 0.15263211999999998 0.18924702000000007 0.76223353 1.0000\n F F6 1.0 0.15263211999999998 0.8107529800000005 0.73776647 1.0000\n F F7 1.0 0.84736788 0.8107529800000003 0.23776647 1.0000\n F F8 1.0 0.84736788 0.18924702000000007 0.26223353 1.0000\n F F9 1.0 0.6528398499999999 0.6893238000000004 0.7623991899999999 1.0000\n F F10 1.0 0.6528398499999999 0.3106762 0.73760081 1.0000\n F F11 1.0 0.34716015 0.3106762 0.23760080999999997 1.0000\n F F12 1.0 0.34716015 0.6893238000000004 0.26239919 1.0000\n F F13 1.0 0.50997025 0.17107039000000016 0.91953131 1.0000\n F F14 1.0 0.50997025 0.8289296100000003 0.58046869 1.0000\n F F15 1.0 0.49002974999999993 0.8289296100000003 0.08046869 1.0000\n F F16 1.0 0.49002974999999993 0.17107039000000016 0.41953131 1.0000\n F F17 1.0 0.00999591 0.6706581300000003 0.9196580199999999 1.0000\n F F18 1.0 0.00999591 0.32934187000000015 0.58034198 1.0000\n F F19 1.0 0.99000409 0.32934187000000015 0.08034198 1.0000\n F F20 1.0 0.99000409 0.6706581300000003 0.41965802 1.0000\n Ir Ir1 1.0 0.49729806224999995 0.5891399243100001 0.38630701499 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e5fb116-184c-4fbf-a718-bac288910dd1", "mp_id": "mp-1196630", "action_prompt": "Insert a Mt atom in the line between atoms at indices 10 and 44, and the inserted atom must be 6.33 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2Cu16Sb6S26N12Mt\n_chemical_formula_sum \"Fe2 Cu16 Sb6 S26 N12 Mt1\"\n_cell_length_a 12.46461247\n_cell_length_b 12.46461247\n_cell_length_c 12.46461247\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.2499999999999999 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000002 0.7499999999999999 0.75 1.0000\n Cu Cu1 1.0 0.08413100000000003 0.7476069999999999 0.084131 1.0000\n Cu Cu2 1.0 0.7476069999999999 0.08413100000000001 0.084131 1.0000\n Cu Cu3 1.0 0.08413100000000003 0.08413100000000001 0.747607 1.0000\n Cu Cu4 1.0 0.084131 0.08413100000000001 0.084131 1.0000\n Cu Cu5 1.0 0.584131 0.584131 0.24760699999999997 1.0000\n Cu Cu6 1.0 0.24760699999999997 0.584131 0.584131 1.0000\n Cu Cu7 1.0 0.584131 0.24760699999999994 0.584131 1.0000\n Cu Cu8 1.0 0.584131 0.584131 0.584131 1.0000\n Cu Cu9 1.0 0.9158690000000002 0.25239300000000003 0.9158689999999999 1.0000\n Cu Cu10 1.0 0.25239299999999987 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu11 1.0 0.915869 0.9158689999999999 0.252393 1.0000\n Cu Cu12 1.0 0.915868999999999 0.9158690000000002 0.9158689999999999 1.0000\n Cu Cu13 1.0 0.415869 0.415869 0.752393 1.0000\n Cu Cu14 1.0 0.752393 0.415869 0.415869 1.0000\n Cu Cu15 1.0 0.415869 0.752393 0.415869 1.0000\n Cu Cu16 1.0 0.415869 0.415869 0.415869 1.0000\n Sb Sb1 1.0 0.25000000000000017 0.7499999999999999 0.75 1.0000\n Sb Sb2 1.0 0.7500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb3 1.0 0.2500000000000001 0.7499999999999999 0.25 1.0000\n Sb Sb4 1.0 0.75 0.25 0.25 1.0000\n Sb Sb5 1.0 0.7500000000000001 0.25 0.75 1.0000\n Sb Sb6 1.0 0.25 0.25 0.75 1.0000\n S S1 1.0 0.29201699999999997 0.707983 0.9397419999999999 1.0000\n S S2 1.0 0.9397419999999995 0.707983 0.060258 1.0000\n S S3 1.0 0.06025799999999988 0.7079830000000001 0.292017 1.0000\n S S4 1.0 0.707983 0.292017 0.060258 1.0000\n S S5 1.0 0.707983 0.939742 0.292017 1.0000\n S S6 1.0 0.707983 0.060258000000000034 0.9397419999999999 1.0000\n S S7 1.0 0.06025799999999988 0.939742 0.707983 1.0000\n S S8 1.0 0.29201699999999997 0.06025799999999999 0.707983 1.0000\n S S9 1.0 0.9397419999999995 0.292017 0.707983 1.0000\n S S10 1.0 0.939742 0.06025799999999999 0.292017 1.0000\n S S11 1.0 0.060257999999999985 0.292017 0.9397419999999999 1.0000\n S S12 1.0 0.29201699999999997 0.939742 0.060258 1.0000\n S S13 1.0 0.792017 0.439742 0.207983 1.0000\n S S14 1.0 0.439742 0.560258 0.207983 1.0000\n S S15 1.0 0.5602579999999999 0.792017 0.207983 1.0000\n S S16 1.0 0.20798299999999992 0.560258 0.792017 1.0000\n S S17 1.0 0.20798299999999972 0.792017 0.439742 1.0000\n S S18 1.0 0.20798299999999992 0.439742 0.560258 1.0000\n S S19 1.0 0.560258 0.207983 0.439742 1.0000\n S S20 1.0 0.792017 0.20798300000000003 0.560258 1.0000\n S S21 1.0 0.43974199999999997 0.207983 0.792017 1.0000\n S S22 1.0 0.439742 0.7920170000000001 0.560258 1.0000\n S S23 1.0 0.5602579999999999 0.43974200000000013 0.792017 1.0000\n S S24 1.0 0.792017 0.560258 0.439742 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n N N1 1.0 0.355124 0.355124 0.14487599999999998 1.0000\n N N2 1.0 0.144876 0.355124 0.14487599999999998 1.0000\n N N3 1.0 0.14487600000000003 0.3551239999999999 0.355124 1.0000\n N N4 1.0 0.355124 0.144876 0.355124 1.0000\n N N5 1.0 0.355124 0.144876 0.14487599999999998 1.0000\n N N6 1.0 0.14487600000000006 0.144876 0.355124 1.0000\n N N7 1.0 0.855124 0.644876 0.8551239999999999 1.0000\n N N8 1.0 0.644876 0.644876 0.8551239999999999 1.0000\n N N9 1.0 0.644876 0.8551240000000002 0.8551239999999999 1.0000\n N N10 1.0 0.8551240000000001 0.855124 0.644876 1.0000\n N N11 1.0 0.8551239999999998 0.6448760000000001 0.644876 1.0000\n N N12 1.0 0.6448760000000002 0.855124 0.644876 1.0000\n Mt Mt1 1.0 0.494972732 0.21313456000000003 0.806383832 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e192698f-d6ec-4421-9440-38255c0a467d", "mp_id": "mp-1103985", "action_prompt": "Insert a No atom in the line between atoms at indices 1 and 3, and the inserted atom must be 0.69 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd9Pt6\n_chemical_formula_sum \"Nd9 Pt6\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd9Pt6No\n_chemical_formula_sum \"Nd9 Pt6 No1\"\n_cell_length_a 7.70172695\n_cell_length_b 7.701915030000001\n_cell_length_c 7.701846680000001\n_cell_angle_alpha 71.39027492\n_cell_angle_beta 71.38926960999999\n_cell_angle_gamma 71.38940419999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.8011880799999999 0.80127416 0.80123352 1.0000\n Nd Nd3 1.0 0.19881192 0.19872584 0.19876648 1.0000\n Nd Nd4 1.0 0.6038961600000001 0.33313472 0.83840534 1.0000\n Nd Nd5 1.0 0.33316907000000023 0.8384208600000002 0.60388677 1.0000\n Nd Nd6 1.0 0.83837183 0.6039227999999999 0.33315819 1.0000\n Nd Nd7 1.0 0.39610283999999996 0.66686728 0.16159666 1.0000\n Nd Nd8 1.0 0.66682893 0.16158113999999996 0.39611223 1.0000\n Nd Nd9 1.0 0.16162817 0.39607619999999993 0.6668408100000001 1.0000\n Pt Pt1 1.0 0.9572130700000007 0.16655296 0.58826274 1.0000\n Pt Pt2 1.0 0.16657820000000004 0.58827951 0.9572099300000001 1.0000\n Pt Pt3 1.0 0.5882525200000004 0.9572198499999998 0.16655189 1.0000\n Pt Pt4 1.0 0.04278693000000026 0.8334470399999999 0.41173626 1.0000\n Pt Pt5 1.0 0.8334218000000003 0.41171849 0.04279007000000001 1.0000\n Pt Pt6 1.0 0.41174848000000025 0.042779149999999995 0.83344811 1.0000\n No No1 1.0 0.76902949704 0.7249674312799999 0.8072925266600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50e1f567-4ed2-4b03-908f-edda1c0dda05", "mp_id": "mp-26956", "action_prompt": "Insert a Fe atom in the line between atoms at indices 49 and 45, and the inserted atom must be 2.13 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P16O48\n_chemical_formula_sum \"V4 P16 O48\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P16O48Fe\n_chemical_formula_sum \"V4 P16 O48 Fe1\"\n_cell_length_a 8.410582\n_cell_length_b 9.194688\n_cell_length_c 12.866543\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.354691 0.75 0.0 1.0000\n V V2 1.0 0.645309 0.25 0.0 1.0000\n V V3 1.0 0.145309 0.25 0.49999999999999994 1.0000\n V V4 1.0 0.854691 0.75 0.49999999999999994 1.0000\n P P1 1.0 0.184347 0.507329 0.145712 1.0000\n P P2 1.0 0.815653 0.007329 0.145712 1.0000\n P P3 1.0 0.464147 0.015761 0.14844 1.0000\n P P4 1.0 0.535853 0.515761 0.14844 1.0000\n P P5 1.0 0.035853 0.515761 0.35156 1.0000\n P P6 1.0 0.964147 0.015761 0.35156 1.0000\n P P7 1.0 0.315653 0.007329 0.354288 1.0000\n P P8 1.0 0.684347 0.507329 0.354288 1.0000\n P P9 1.0 0.315653 0.492671 0.645712 1.0000\n P P10 1.0 0.684347 0.992671 0.645712 1.0000\n P P11 1.0 0.035853 0.984239 0.64844 1.0000\n P P12 1.0 0.964147 0.48423900000000003 0.64844 1.0000\n P P13 1.0 0.464147 0.48423900000000003 0.85156 1.0000\n P P14 1.0 0.535853 0.984239 0.85156 1.0000\n P P15 1.0 0.184347 0.992671 0.854288 1.0000\n P P16 1.0 0.815653 0.492671 0.854288 1.0000\n O O1 1.0 0.201984 0.6391970000000002 0.073085 1.0000\n O O2 1.0 0.798016 0.139197 0.073085 1.0000\n O O3 1.0 0.474044 0.13455 0.067469 1.0000\n O O4 1.0 0.525956 0.63455 0.067469 1.0000\n O O5 1.0 0.093766 0.379048 0.114453 1.0000\n O O6 1.0 0.906234 0.8790480000000002 0.114453 1.0000\n O O7 1.0 0.36876700000000007 0.882348 0.115885 1.0000\n O O8 1.0 0.631233 0.3823480000000001 0.115885 1.0000\n O O9 1.0 0.36452 0.46492200000000006 0.18455400000000002 1.0000\n O O10 1.0 0.63548 0.964922 0.18455400000000002 1.0000\n O O11 1.0 0.118251 0.583582 0.252302 1.0000\n O O12 1.0 0.881749 0.083582 0.252302 1.0000\n O O13 1.0 0.381749 0.083582 0.247698 1.0000\n O O14 1.0 0.618251 0.583582 0.247698 1.0000\n O O15 1.0 0.13548 0.964922 0.315446 1.0000\n O O16 1.0 0.8645200000000001 0.46492200000000006 0.315446 1.0000\n O O17 1.0 0.131233 0.3823480000000001 0.384115 1.0000\n O O18 1.0 0.868767 0.882348 0.384115 1.0000\n O O19 1.0 0.406234 0.8790480000000002 0.385547 1.0000\n O O20 1.0 0.593766 0.379048 0.385547 1.0000\n O O21 1.0 0.025956 0.63455 0.432531 1.0000\n O O22 1.0 0.974044 0.13455 0.432531 1.0000\n O O23 1.0 0.298016 0.139197 0.42691500000000004 1.0000\n O O24 1.0 0.701984 0.6391970000000002 0.42691500000000004 1.0000\n O O25 1.0 0.298016 0.360803 0.573085 1.0000\n O O26 1.0 0.701984 0.860803 0.573085 1.0000\n O O27 1.0 0.025956 0.8654500000000002 0.567469 1.0000\n O O28 1.0 0.974044 0.36545 0.567469 1.0000\n O O29 1.0 0.406234 0.620952 0.614453 1.0000\n O O30 1.0 0.593766 0.120952 0.614453 1.0000\n O O31 1.0 0.131233 0.11765200000000002 0.615885 1.0000\n O O32 1.0 0.868767 0.6176520000000001 0.615885 1.0000\n O O33 1.0 0.13548 0.535078 0.6845540000000001 1.0000\n O O34 1.0 0.8645200000000001 0.035078000000000005 0.6845540000000001 1.0000\n O O35 1.0 0.381749 0.416418 0.752302 1.0000\n O O36 1.0 0.618251 0.916418 0.752302 1.0000\n O O37 1.0 0.118251 0.916418 0.747698 1.0000\n O O38 1.0 0.881749 0.416418 0.747698 1.0000\n O O39 1.0 0.36452 0.035078000000000005 0.815446 1.0000\n O O40 1.0 0.63548 0.535078 0.815446 1.0000\n O O41 1.0 0.36876700000000007 0.6176520000000001 0.8841150000000001 1.0000\n O O42 1.0 0.631233 0.11765200000000002 0.8841150000000001 1.0000\n O O43 1.0 0.093766 0.120952 0.8855470000000001 1.0000\n O O44 1.0 0.906234 0.620952 0.8855470000000001 1.0000\n O O45 1.0 0.474044 0.36545 0.9325310000000001 1.0000\n O O46 1.0 0.525956 0.8654500000000002 0.9325310000000001 1.0000\n O O47 1.0 0.201984 0.860803 0.9269150000000002 1.0000\n O O48 1.0 0.798016 0.360803 0.9269150000000002 1.0000\n Fe Fe1 1.0 0.627205362 0.34956595900000004 0.601670288 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1d561af4-e0a6-4dbd-8f83-603ecdb0d324", "mp_id": "mp-1212166", "action_prompt": "Insert a Sn atom in the line between atoms at indices 23 and 17, and the inserted atom must be 0.77 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Eu2W4O16\n_chemical_formula_sum \"Li2 Eu2 W4 O16\"\n_cell_length_a 5.930097\n_cell_length_b 5.150122\n_cell_length_c 11.0886678\n_cell_angle_alpha 67.27377906999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.692264 0.0 0.75 1.0000\n Li Li2 1.0 0.307736 0.0 0.25 1.0000\n Eu Eu1 1.0 0.308824 0.49999999999999983 0.75 1.0000\n Eu Eu2 1.0 0.691176 0.5 0.25 1.0000\n W W1 1.0 0.829031 0.736693 0.514278 1.0000\n W W2 1.0 0.170969 0.263307 0.485722 1.0000\n W W3 1.0 0.829031 0.26330700000000007 0.985722 1.0000\n W W4 1.0 0.170969 0.736693 0.014278 1.0000\n O O1 1.0 0.895463 0.85711 0.09459 1.0000\n O O2 1.0 0.10453699999999999 0.14289 0.90541 1.0000\n O O3 1.0 0.895463 0.14289 0.40541 1.0000\n O O4 1.0 0.10453699999999999 0.85711 0.59459 1.0000\n O O5 1.0 0.371382 0.7253459999999999 0.8892190000000001 1.0000\n O O6 1.0 0.628618 0.274654 0.110781 1.0000\n O O7 1.0 0.371382 0.2746540000000001 0.610781 1.0000\n O O8 1.0 0.628618 0.7253460000000002 0.389219 1.0000\n O O9 1.0 0.913077 0.645071 0.889971 1.0000\n O O10 1.0 0.08692299999999999 0.354929 0.11002900000000002 1.0000\n O O11 1.0 0.913077 0.354929 0.610029 1.0000\n O O12 1.0 0.08692299999999999 0.645071 0.38997100000000007 1.0000\n O O13 1.0 0.631809 0.7736370000000001 0.632886 1.0000\n O O14 1.0 0.3681909999999999 0.22636300000000004 0.367114 1.0000\n O O15 1.0 0.631809 0.2263629999999999 0.8671140000000002 1.0000\n O O16 1.0 0.3681909999999999 0.773637 0.132886 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Eu2W4O16Sn\n_chemical_formula_sum \"Li2 Eu2 W4 O16 Sn1\"\n_cell_length_a 5.930097\n_cell_length_b 5.150122\n_cell_length_c 11.0886678\n_cell_angle_alpha 67.27377906999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.692264 0.0 0.75 1.0000\n Li Li2 1.0 0.307736 0.0 0.25 1.0000\n Eu Eu1 1.0 0.308824 0.49999999999999983 0.75 1.0000\n Eu Eu2 1.0 0.691176 0.5 0.25 1.0000\n W W1 1.0 0.829031 0.736693 0.514278 1.0000\n W W2 1.0 0.170969 0.263307 0.485722 1.0000\n W W3 1.0 0.829031 0.26330700000000007 0.985722 1.0000\n W W4 1.0 0.170969 0.736693 0.014278 1.0000\n O O1 1.0 0.895463 0.85711 0.09459 1.0000\n O O2 1.0 0.10453699999999999 0.14289 0.90541 1.0000\n O O3 1.0 0.895463 0.14289 0.40541 1.0000\n O O4 1.0 0.10453699999999999 0.85711 0.59459 1.0000\n O O5 1.0 0.371382 0.7253459999999999 0.8892190000000001 1.0000\n O O6 1.0 0.628618 0.274654 0.110781 1.0000\n O O7 1.0 0.371382 0.2746540000000001 0.610781 1.0000\n O O8 1.0 0.628618 0.7253460000000002 0.389219 1.0000\n O O9 1.0 0.913077 0.645071 0.889971 1.0000\n O O10 1.0 0.08692299999999999 0.354929 0.11002900000000002 1.0000\n O O11 1.0 0.913077 0.354929 0.610029 1.0000\n O O12 1.0 0.08692299999999999 0.645071 0.38997100000000007 1.0000\n O O13 1.0 0.631809 0.7736370000000001 0.632886 1.0000\n O O14 1.0 0.3681909999999999 0.22636300000000004 0.367114 1.0000\n O O15 1.0 0.631809 0.2263629999999999 0.8671140000000002 1.0000\n O O16 1.0 0.3681909999999999 0.773637 0.132886 1.0000\n Sn Sn1 1.0 0.2908422999999999 0.6584923 0.126600325 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c632dfce-06cb-4fff-a0ae-9d808fd28489", "mp_id": "mp-765221", "action_prompt": "Insert a Nb atom in the line between atoms at indices 6 and 1, and the inserted atom must be 2.32 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12O2F22\n_chemical_formula_sum \"Mn12 O2 F22\"\n_cell_length_a 16.214164\n_cell_length_b 4.964197\n_cell_length_c 5.88786578\n_cell_angle_alpha 89.10596181\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.415292 0.254355 0.923549 1.0000\n Mn Mn2 1.0 0.24949 0.241512 0.579305 1.0000\n Mn Mn3 1.0 0.088123 0.230664 0.934736 1.0000\n Mn Mn4 1.0 0.7444669999999997 0.23637699999999998 0.916004 1.0000\n Mn Mn5 1.0 0.58535 0.240039 0.60497 1.0000\n Mn Mn6 1.0 0.919769 0.257941 0.583708 1.0000\n Mn Mn7 1.0 0.5881229999999996 0.769336 0.065264 1.0000\n Mn Mn8 1.0 0.9152919999999997 0.745645 0.07645100000000002 1.0000\n Mn Mn9 1.0 0.419769 0.7420589999999999 0.416292 1.0000\n Mn Mn10 1.0 0.244467 0.763623 0.08399600000000002 1.0000\n Mn Mn11 1.0 0.08535 0.7599609999999999 0.39503 1.0000\n Mn Mn12 1.0 0.74949 0.7584879999999998 0.420695 1.0000\n O O1 1.0 0.634783 0.039900999999999985 0.8379270000000001 1.0000\n O O2 1.0 0.134783 0.960099 0.162073 1.0000\n F F1 1.0 0.308247 0.016307999999999993 0.854718 1.0000\n F F2 1.0 0.9741489999999997 0.03080599999999999 0.859757 1.0000\n F F3 1.0 0.138298 0.008379999999999999 0.6440040000000001 1.0000\n F F4 1.0 0.475256 0.030269999999999995 0.63726 1.0000\n F F5 1.0 0.810275 0.020218 0.642814 1.0000\n F F6 1.0 0.310275 0.979782 0.35718600000000006 1.0000\n F F7 1.0 0.474149 0.969194 0.14024300000000003 1.0000\n F F8 1.0 0.638298 0.99162 0.355996 1.0000\n F F9 1.0 0.8082469999999997 0.983692 0.145282 1.0000\n F F10 1.0 0.975256 0.96973 0.36274000000000006 1.0000\n F F11 1.0 0.02457299999999999 0.513811 0.14270500000000003 1.0000\n F F12 1.0 0.35647399999999985 0.525318 0.14405700000000002 1.0000\n F F13 1.0 0.532472 0.499815 0.373283 1.0000\n F F14 1.0 0.188712 0.52039 0.3692700000000001 1.0000\n F F15 1.0 0.859315 0.52214 0.358086 1.0000\n F F16 1.0 0.694953 0.537555 0.135536 1.0000\n F F17 1.0 0.3593149999999999 0.47785999999999995 0.641914 1.0000\n F F18 1.0 0.856474 0.474682 0.8559430000000002 1.0000\n F F19 1.0 0.194953 0.462445 0.8644640000000002 1.0000\n F F20 1.0 0.032472 0.500185 0.626717 1.0000\n F F21 1.0 0.524573 0.48618899999999987 0.8572950000000003 1.0000\n F F22 1.0 0.688712 0.47961 0.63073 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12O2F22Nb\n_chemical_formula_sum \"Mn12 O2 F22 Nb1\"\n_cell_length_a 16.214164\n_cell_length_b 4.964197\n_cell_length_c 5.88786578\n_cell_angle_alpha 89.10596181\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.415292 0.254355 0.923549 1.0000\n Mn Mn2 1.0 0.24949 0.241512 0.579305 1.0000\n Mn Mn3 1.0 0.088123 0.230664 0.934736 1.0000\n Mn Mn4 1.0 0.7444669999999997 0.23637699999999998 0.916004 1.0000\n Mn Mn5 1.0 0.58535 0.240039 0.60497 1.0000\n Mn Mn6 1.0 0.919769 0.257941 0.583708 1.0000\n Mn Mn7 1.0 0.5881229999999996 0.769336 0.065264 1.0000\n Mn Mn8 1.0 0.9152919999999997 0.745645 0.07645100000000002 1.0000\n Mn Mn9 1.0 0.419769 0.7420589999999999 0.416292 1.0000\n Mn Mn10 1.0 0.244467 0.763623 0.08399600000000002 1.0000\n Mn Mn11 1.0 0.08535 0.7599609999999999 0.39503 1.0000\n Mn Mn12 1.0 0.74949 0.7584879999999998 0.420695 1.0000\n O O1 1.0 0.634783 0.039900999999999985 0.8379270000000001 1.0000\n O O2 1.0 0.134783 0.960099 0.162073 1.0000\n F F1 1.0 0.308247 0.016307999999999993 0.854718 1.0000\n F F2 1.0 0.9741489999999997 0.03080599999999999 0.859757 1.0000\n F F3 1.0 0.138298 0.008379999999999999 0.6440040000000001 1.0000\n F F4 1.0 0.475256 0.030269999999999995 0.63726 1.0000\n F F5 1.0 0.810275 0.020218 0.642814 1.0000\n F F6 1.0 0.310275 0.979782 0.35718600000000006 1.0000\n F F7 1.0 0.474149 0.969194 0.14024300000000003 1.0000\n F F8 1.0 0.638298 0.99162 0.355996 1.0000\n F F9 1.0 0.8082469999999997 0.983692 0.145282 1.0000\n F F10 1.0 0.975256 0.96973 0.36274000000000006 1.0000\n F F11 1.0 0.02457299999999999 0.513811 0.14270500000000003 1.0000\n F F12 1.0 0.35647399999999985 0.525318 0.14405700000000002 1.0000\n F F13 1.0 0.532472 0.499815 0.373283 1.0000\n F F14 1.0 0.188712 0.52039 0.3692700000000001 1.0000\n F F15 1.0 0.859315 0.52214 0.358086 1.0000\n F F16 1.0 0.694953 0.537555 0.135536 1.0000\n F F17 1.0 0.3593149999999999 0.47785999999999995 0.641914 1.0000\n F F18 1.0 0.856474 0.474682 0.8559430000000002 1.0000\n F F19 1.0 0.194953 0.462445 0.8644640000000002 1.0000\n F F20 1.0 0.032472 0.500185 0.626717 1.0000\n F F21 1.0 0.524573 0.48618899999999987 0.8572950000000003 1.0000\n F F22 1.0 0.688712 0.47961 0.63073 1.0000\n Nb Nb1 1.0 0.4723105139999998 0.588820192 0.24106602200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "74ae25f5-39a3-45c1-9703-4638a2af3d0a", "mp_id": "mp-27757", "action_prompt": "Insert a Pu atom in the line between atoms at indices 9 and 0, and the inserted atom must be 1.39 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8B2\n_chemical_formula_sum \"Be8 B2\"\n_cell_length_a 3.35699684\n_cell_length_b 3.35699684\n_cell_length_c 7.00653647\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.7499999999999999 0.24999999999999992 0.0 1.0000\n Be Be2 1.0 0.24999999999999992 0.7499999999999999 0.0 1.0000\n Be Be3 1.0 0.24999999999999992 0.24999999999999992 0.48021616000000006 1.0000\n Be Be4 1.0 0.7499999999999999 0.7499999999999999 0.51978384 1.0000\n Be Be5 1.0 0.24999999999999992 0.7499999999999999 0.30496143 1.0000\n Be Be6 1.0 0.7499999999999999 0.24999999999999992 0.30496143 1.0000\n Be Be7 1.0 0.7499999999999999 0.24999999999999992 0.69503857 1.0000\n Be Be8 1.0 0.24999999999999992 0.7499999999999999 0.69503857 1.0000\n B B1 1.0 0.7499999999999999 0.7499999999999999 0.8304911300000002 1.0000\n B B2 1.0 0.24999999999999992 0.24999999999999992 0.16950887 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8B2Pu\n_chemical_formula_sum \"Be8 B2 Pu1\"\n_cell_length_a 3.35699684\n_cell_length_b 3.35699684\n_cell_length_c 7.00653647\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.7499999999999999 0.24999999999999992 0.0 1.0000\n Be Be2 1.0 0.24999999999999992 0.7499999999999999 0.0 1.0000\n Be Be3 1.0 0.24999999999999992 0.24999999999999992 0.48021616000000006 1.0000\n Be Be4 1.0 0.7499999999999999 0.7499999999999999 0.51978384 1.0000\n Be Be5 1.0 0.24999999999999992 0.7499999999999999 0.30496143 1.0000\n Be Be6 1.0 0.7499999999999999 0.24999999999999992 0.30496143 1.0000\n Be Be7 1.0 0.7499999999999999 0.24999999999999992 0.69503857 1.0000\n Be Be8 1.0 0.24999999999999992 0.7499999999999999 0.69503857 1.0000\n B B1 1.0 0.7499999999999999 0.7499999999999999 0.8304911300000002 1.0000\n B B2 1.0 0.24999999999999992 0.24999999999999992 0.16950887 1.0000\n Pu Pu1 1.0 0.5874999999999999 0.24999999999999992 0.05509038274999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b52fbb1-5425-4bb5-a8a9-07df691a3056", "mp_id": "mp-1379435", "action_prompt": "Insert a Ho atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.42 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Ni5O10\n_chemical_formula_sum \"Li5 Ni5 O10\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.795856 0.502232 0.4091949999999999 1.0000\n Li Li2 1.0 0.6065669999999999 0.49983 0.782665 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.393433 0.50017 0.217335 1.0000\n Li Li5 1.0 0.2041439999999999 0.49776799999999977 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.403704 0.9994849999999997 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.8004139999999998 0.99666 0.898535 1.0000\n Ni Ni4 1.0 0.199586 0.003340000000000003 0.101465 1.0000\n Ni Ni5 1.0 0.596296 0.0005149999999999892 0.30361 1.0000\n O O1 1.0 0.19644499999999987 0.2453069999999998 0.8619889999999998 1.0000\n O O2 1.0 0.378304 0.766774 0.9486579999999999 1.0000\n O O3 1.0 0.590522 0.765367 0.539837 1.0000\n O O4 1.0 0.996093 0.24554 0.230369 1.0000\n O O5 1.0 0.7792899999999999 0.223147 0.663476 1.0000\n O O6 1.0 0.22071 0.776853 0.336524 1.0000\n O O7 1.0 0.003906999999999961 0.75446 0.769631 1.0000\n O O8 1.0 0.4094779999999999 0.2346329999999999 0.4601629999999998 1.0000\n O O9 1.0 0.621696 0.233226 0.051342 1.0000\n O O10 1.0 0.803555 0.754693 0.138011 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Ni5O10Ho\n_chemical_formula_sum \"Li5 Ni5 O10 Ho1\"\n_cell_length_a 5.044044\n_cell_length_b 5.0622307\n_cell_length_c 7.55069839\n_cell_angle_alpha 107.22642697\n_cell_angle_beta 104.00352496\n_cell_angle_gamma 100.02903078\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.795856 0.502232 0.4091949999999999 1.0000\n Li Li2 1.0 0.6065669999999999 0.49983 0.782665 1.0000\n Li Li3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li4 1.0 0.393433 0.50017 0.217335 1.0000\n Li Li5 1.0 0.2041439999999999 0.49776799999999977 0.5908049999999998 1.0000\n Ni Ni1 1.0 0.403704 0.9994849999999997 0.69639 1.0000\n Ni Ni2 1.0 4.4021147500900326e-17 0.4999999999999998 0.0 1.0000\n Ni Ni3 1.0 0.8004139999999998 0.99666 0.898535 1.0000\n Ni Ni4 1.0 0.199586 0.003340000000000003 0.101465 1.0000\n Ni Ni5 1.0 0.596296 0.0005149999999999892 0.30361 1.0000\n O O1 1.0 0.19644499999999987 0.2453069999999998 0.8619889999999998 1.0000\n O O2 1.0 0.378304 0.766774 0.9486579999999999 1.0000\n O O3 1.0 0.590522 0.765367 0.539837 1.0000\n O O4 1.0 0.996093 0.24554 0.230369 1.0000\n O O5 1.0 0.7792899999999999 0.223147 0.663476 1.0000\n O O6 1.0 0.22071 0.776853 0.336524 1.0000\n O O7 1.0 0.003906999999999961 0.75446 0.769631 1.0000\n O O8 1.0 0.4094779999999999 0.2346329999999999 0.4601629999999998 1.0000\n O O9 1.0 0.621696 0.233226 0.051342 1.0000\n O O10 1.0 0.803555 0.754693 0.138011 1.0000\n Ho Ho1 1.0 0.27596171799999997 0.19909102000000004 0.14711778 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2544525-1377-4eac-b3e4-d6c70b75d1af", "mp_id": "mp-1203991", "action_prompt": "Insert a Gd atom in the line between atoms at indices 2 and 28, and the inserted atom must be 1.28 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2PdS8O26\n_chemical_formula_sum \"K2 Pd1 S8 O26\"\n_cell_length_a 7.585394\n_cell_length_b 8.946963800000002\n_cell_length_c 9.30551478\n_cell_angle_alpha 106.89890428999999\n_cell_angle_beta 89.10166062999998\n_cell_angle_gamma 107.93693954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.128598 0.266823 0.880077 1.0000\n K K2 1.0 0.8714020000000001 0.733177 0.119923 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n S S1 1.0 0.667049 0.35914700000000005 0.7173150000000003 1.0000\n S S2 1.0 0.332951 0.640853 0.28268500000000013 1.0000\n S S3 1.0 0.866847 0.18878800000000004 0.486607 1.0000\n S S4 1.0 0.133153 0.811212 0.513393 1.0000\n S S5 1.0 0.375036 0.153782 0.22578900000000002 1.0000\n S S6 1.0 0.6249639999999999 0.8462180000000001 0.7742110000000001 1.0000\n S S7 1.0 0.781366 0.235494 0.19868400000000003 1.0000\n S S8 1.0 0.218634 0.764506 0.801316 1.0000\n O O1 1.0 0.689217 0.186096 0.579166 1.0000\n O O2 1.0 0.31078300000000003 0.813904 0.420834 1.0000\n O O3 1.0 0.6998990000000004 0.48258300000000004 0.6322180000000001 1.0000\n O O4 1.0 0.300101 0.517417 0.367782 1.0000\n O O5 1.0 0.8166730000000001 0.405782 0.830759 1.0000\n O O6 1.0 0.183327 0.594218 0.16924100000000003 1.0000\n O O7 1.0 0.8440950000000002 0.3023700000000001 0.3809990000000001 1.0000\n O O8 1.0 0.15590499999999996 0.69763 0.6190010000000002 1.0000\n O O9 1.0 0.034059000000000055 0.2866540000000002 0.5796270000000003 1.0000\n O O10 1.0 0.965941 0.713346 0.42037300000000005 1.0000\n O O11 1.0 0.479149 0.29414 0.750575 1.0000\n O O12 1.0 0.5208510000000001 0.7058600000000002 0.24942500000000004 1.0000\n O O13 1.0 0.837375 0.023640999999999992 0.395026 1.0000\n O O14 1.0 0.162625 0.976359 0.604974 1.0000\n O O15 1.0 0.413435 0.25030800000000003 0.3885870000000002 1.0000\n O O16 1.0 0.586565 0.749692 0.6114130000000001 1.0000\n O O17 1.0 0.5858920000000002 0.10257 0.186426 1.0000\n O O18 1.0 0.414108 0.89743 0.813574 1.0000\n O O19 1.0 0.770221 0.380115 0.169669 1.0000\n O O20 1.0 0.229779 0.619885 0.830331 1.0000\n O O21 1.0 0.904655 0.149931 0.124576 1.0000\n O O22 1.0 0.09534500000000007 0.850069 0.875424 1.0000\n O O23 1.0 0.361216 0.24196800000000002 0.122452 1.0000\n O O24 1.0 0.6387840000000002 0.758032 0.877548 1.0000\n O O25 1.0 0.2516490000000002 0.990063 0.204027 1.0000\n O O26 1.0 0.7483510000000001 0.009937000000000064 0.7959730000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2PdS8O26Gd\n_chemical_formula_sum \"K2 Pd1 S8 O26 Gd1\"\n_cell_length_a 7.585394\n_cell_length_b 8.946963800000002\n_cell_length_c 9.30551478\n_cell_angle_alpha 106.89890428999999\n_cell_angle_beta 89.10166062999998\n_cell_angle_gamma 107.93693954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.128598 0.266823 0.880077 1.0000\n K K2 1.0 0.8714020000000001 0.733177 0.119923 1.0000\n Pd Pd1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n S S1 1.0 0.667049 0.35914700000000005 0.7173150000000003 1.0000\n S S2 1.0 0.332951 0.640853 0.28268500000000013 1.0000\n S S3 1.0 0.866847 0.18878800000000004 0.486607 1.0000\n S S4 1.0 0.133153 0.811212 0.513393 1.0000\n S S5 1.0 0.375036 0.153782 0.22578900000000002 1.0000\n S S6 1.0 0.6249639999999999 0.8462180000000001 0.7742110000000001 1.0000\n S S7 1.0 0.781366 0.235494 0.19868400000000003 1.0000\n S S8 1.0 0.218634 0.764506 0.801316 1.0000\n O O1 1.0 0.689217 0.186096 0.579166 1.0000\n O O2 1.0 0.31078300000000003 0.813904 0.420834 1.0000\n O O3 1.0 0.6998990000000004 0.48258300000000004 0.6322180000000001 1.0000\n O O4 1.0 0.300101 0.517417 0.367782 1.0000\n O O5 1.0 0.8166730000000001 0.405782 0.830759 1.0000\n O O6 1.0 0.183327 0.594218 0.16924100000000003 1.0000\n O O7 1.0 0.8440950000000002 0.3023700000000001 0.3809990000000001 1.0000\n O O8 1.0 0.15590499999999996 0.69763 0.6190010000000002 1.0000\n O O9 1.0 0.034059000000000055 0.2866540000000002 0.5796270000000003 1.0000\n O O10 1.0 0.965941 0.713346 0.42037300000000005 1.0000\n O O11 1.0 0.479149 0.29414 0.750575 1.0000\n O O12 1.0 0.5208510000000001 0.7058600000000002 0.24942500000000004 1.0000\n O O13 1.0 0.837375 0.023640999999999992 0.395026 1.0000\n O O14 1.0 0.162625 0.976359 0.604974 1.0000\n O O15 1.0 0.413435 0.25030800000000003 0.3885870000000002 1.0000\n O O16 1.0 0.586565 0.749692 0.6114130000000001 1.0000\n O O17 1.0 0.5858920000000002 0.10257 0.186426 1.0000\n O O18 1.0 0.414108 0.89743 0.813574 1.0000\n O O19 1.0 0.770221 0.380115 0.169669 1.0000\n O O20 1.0 0.229779 0.619885 0.830331 1.0000\n O O21 1.0 0.904655 0.149931 0.124576 1.0000\n O O22 1.0 0.09534500000000007 0.850069 0.875424 1.0000\n O O23 1.0 0.361216 0.24196800000000002 0.122452 1.0000\n O O24 1.0 0.6387840000000002 0.758032 0.877548 1.0000\n O O25 1.0 0.2516490000000002 0.990063 0.204027 1.0000\n O O26 1.0 0.7483510000000001 0.009937000000000064 0.7959730000000003 1.0000\n Gd Gd1 1.0 0.47337347999999996 0.6232032999999999 0.5972079399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59316cc1-8cb7-40bf-8054-aefb83be17a9", "mp_id": "mp-1218159", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 10, and the inserted atom must be 1.87 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrNd2Cu2O6\n_chemical_formula_sum \"Sr1 Nd2 Cu2 O6\"\n_cell_length_a 10.24304913\n_cell_length_b 10.24304913\n_cell_length_c 10.243049130000001\n_cell_angle_alpha 158.28571221\n_cell_angle_beta 158.28571221\n_cell_angle_gamma 30.898240179999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.819936 0.8199360000000001 0.0 1.0000\n Nd Nd1 1.0 0.9993849999999997 0.999385 0.0 1.0000\n Nd Nd2 1.0 0.180281 0.180281 0.0 1.0000\n Cu Cu1 1.0 0.40893099999999993 0.408931 0.0 1.0000\n Cu Cu2 1.0 0.588102 0.588102 0.0 1.0000\n O O1 1.0 0.923567 0.42356699999999997 0.49999999999999994 1.0000\n O O2 1.0 0.42356699999999997 0.9235670000000001 0.49999999999999994 1.0000\n O O3 1.0 0.08279700000000001 0.582797 0.49999999999999994 1.0000\n O O4 1.0 0.582797 0.082797 0.49999999999999994 1.0000\n O O5 1.0 0.292736 0.292736 0.0 1.0000\n O O6 1.0 0.6979 0.6979 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrNd2Cu2O6Sn\n_chemical_formula_sum \"Sr1 Nd2 Cu2 O6 Sn1\"\n_cell_length_a 10.24304913\n_cell_length_b 10.24304913\n_cell_length_c 10.243049130000001\n_cell_angle_alpha 158.28571221\n_cell_angle_beta 158.28571221\n_cell_angle_gamma 30.898240179999988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.819936 0.8199360000000001 0.0 1.0000\n Nd Nd1 1.0 0.9993849999999997 0.999385 0.0 1.0000\n Nd Nd2 1.0 0.180281 0.180281 0.0 1.0000\n Cu Cu1 1.0 0.40893099999999993 0.408931 0.0 1.0000\n Cu Cu2 1.0 0.588102 0.588102 0.0 1.0000\n O O1 1.0 0.923567 0.42356699999999997 0.49999999999999994 1.0000\n O O2 1.0 0.42356699999999997 0.9235670000000001 0.49999999999999994 1.0000\n O O3 1.0 0.08279700000000001 0.582797 0.49999999999999994 1.0000\n O O4 1.0 0.582797 0.082797 0.49999999999999994 1.0000\n O O5 1.0 0.292736 0.292736 0.0 1.0000\n O O6 1.0 0.6979 0.6979 0.0 1.0000\n Sn Sn1 1.0 0.682638078 0.682638078 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "574a76a8-2f41-4570-acce-41bcec46fdb9", "mp_id": "mp-1049246", "action_prompt": "Insert a Ra atom in the line between atoms at indices 15 and 4, and the inserted atom must be 0.61 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Zn2Cr2W2O12\n_chemical_formula_sum \"La2 Zn2 Cr2 W2 O12\"\n_cell_length_a 5.44903963\n_cell_length_b 5.697279\n_cell_length_c 7.88062482\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.14472273999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.013034000000000013 0.960631 0.7534349999999996 1.0000\n La La2 1.0 0.513034 0.539369 0.253435 1.0000\n Zn Zn1 1.0 0.49634400000000006 0.521577 0.755998 1.0000\n Zn Zn2 1.0 0.996344 0.978423 0.255998 1.0000\n Cr Cr1 1.0 0.500763 0.003264 0.500315 1.0000\n Cr Cr2 1.0 0.0007630000000000001 0.496736 0.000315 1.0000\n W W1 1.0 0.49946699999999994 0.014995999999999999 3.1e-05 1.0000\n W W2 1.0 0.999467 0.48500400000000005 0.5000309999999997 1.0000\n O O1 1.0 0.092354 0.47376 0.24608499999999991 1.0000\n O O2 1.0 0.20464399999999996 0.22475600000000004 0.9357529999999996 1.0000\n O O3 1.0 0.20277600000000004 0.197218 0.54743 1.0000\n O O4 1.0 0.310134 0.698687 0.945327 1.0000\n O O5 1.0 0.31275 0.692651 0.5653229999999997 1.0000\n O O6 1.0 0.36773200000000006 0.9728080000000001 0.250303 1.0000\n O O7 1.0 0.592354 0.026240000000000003 0.7460849999999997 1.0000\n O O8 1.0 0.704644 0.275244 0.43575299999999983 1.0000\n O O9 1.0 0.702776 0.302782 0.04743 1.0000\n O O10 1.0 0.8101340000000001 0.8013130000000002 0.4453269999999998 1.0000\n O O11 1.0 0.81275 0.8073490000000001 0.06532299999999996 1.0000\n O O12 1.0 0.8677319999999998 0.527192 0.7503029999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Zn2Cr2W2O12Ra\n_chemical_formula_sum \"La2 Zn2 Cr2 W2 O12 Ra1\"\n_cell_length_a 5.44903963\n_cell_length_b 5.697279\n_cell_length_c 7.88062482\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.14472273999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.013034000000000013 0.960631 0.7534349999999996 1.0000\n La La2 1.0 0.513034 0.539369 0.253435 1.0000\n Zn Zn1 1.0 0.49634400000000006 0.521577 0.755998 1.0000\n Zn Zn2 1.0 0.996344 0.978423 0.255998 1.0000\n Cr Cr1 1.0 0.500763 0.003264 0.500315 1.0000\n Cr Cr2 1.0 0.0007630000000000001 0.496736 0.000315 1.0000\n W W1 1.0 0.49946699999999994 0.014995999999999999 3.1e-05 1.0000\n W W2 1.0 0.999467 0.48500400000000005 0.5000309999999997 1.0000\n O O1 1.0 0.092354 0.47376 0.24608499999999991 1.0000\n O O2 1.0 0.20464399999999996 0.22475600000000004 0.9357529999999996 1.0000\n O O3 1.0 0.20277600000000004 0.197218 0.54743 1.0000\n O O4 1.0 0.310134 0.698687 0.945327 1.0000\n O O5 1.0 0.31275 0.692651 0.5653229999999997 1.0000\n O O6 1.0 0.36773200000000006 0.9728080000000001 0.250303 1.0000\n O O7 1.0 0.592354 0.026240000000000003 0.7460849999999997 1.0000\n O O8 1.0 0.704644 0.275244 0.43575299999999983 1.0000\n O O9 1.0 0.702776 0.302782 0.04743 1.0000\n O O10 1.0 0.8101340000000001 0.8013130000000002 0.4453269999999998 1.0000\n O O11 1.0 0.81275 0.8073490000000001 0.06532299999999996 1.0000\n O O12 1.0 0.8677319999999998 0.527192 0.7503029999999998 1.0000\n Ra Ra1 1.0 0.6410331280000001 0.19038623999999998 0.4558963439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce28a5e0-e419-4ce3-8ff0-a57d64239080", "mp_id": "mp-1110620", "action_prompt": "Insert a Bk atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.93 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2TlCoF6\n_chemical_formula_sum \"Na2 Tl1 Co1 F6\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2TlCoF6Bk\n_chemical_formula_sum \"Na2 Tl1 Co1 F6 Bk1\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n Bk Bk1 1.0 0.4748047199999997 0.21369000000000019 0.7863100000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9a64d58-dd01-4d81-8c2a-8866615da234", "mp_id": "mp-1112377", "action_prompt": "Insert a Kr atom in the line between atoms at indices 5 and 4, and the inserted atom must be 3.00 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2TaCuCl6\n_chemical_formula_sum \"K2 Ta1 Cu1 Cl6\"\n_cell_length_a 7.09717241\n_cell_length_b 7.09717268\n_cell_length_c 7.09717266\n_cell_angle_alpha 59.99999906\n_cell_angle_beta 59.99999863\n_cell_angle_gamma 59.999998670000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000017 0.2499999999999998 0.25 1.0000\n K K2 1.0 0.7500000000000002 0.7499999999999998 0.75 1.0000\n Ta Ta1 1.0 0.5000000000000004 0.49999999999999967 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.25241942000000006 0.74758058 0.25241942 1.0000\n Cl Cl2 1.0 0.74758058 0.74758058 0.25241942 1.0000\n Cl Cl3 1.0 0.7475805800000004 0.25241942 0.74758058 1.0000\n Cl Cl4 1.0 0.7475805800000004 0.25241942 0.25241942 1.0000\n Cl Cl5 1.0 0.25241942000000006 0.74758058 0.74758058 1.0000\n Cl Cl6 1.0 0.25241942000000006 0.25241942 0.74758058 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2TaCuCl6Kr\n_chemical_formula_sum \"K2 Ta1 Cu1 Cl6 Kr1\"\n_cell_length_a 7.09717241\n_cell_length_b 7.09717268\n_cell_length_c 7.09717266\n_cell_angle_alpha 59.99999906\n_cell_angle_beta 59.99999863\n_cell_angle_gamma 59.999998670000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000017 0.2499999999999998 0.25 1.0000\n K K2 1.0 0.7500000000000002 0.7499999999999998 0.75 1.0000\n Ta Ta1 1.0 0.5000000000000004 0.49999999999999967 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.25241942000000006 0.74758058 0.25241942 1.0000\n Cl Cl2 1.0 0.74758058 0.74758058 0.25241942 1.0000\n Cl Cl3 1.0 0.7475805800000004 0.25241942 0.74758058 1.0000\n Cl Cl4 1.0 0.7475805800000004 0.25241942 0.25241942 1.0000\n Cl Cl5 1.0 0.25241942000000006 0.74758058 0.74758058 1.0000\n Cl Cl6 1.0 0.25241942000000006 0.25241942 0.74758058 1.0000\n Kr Kr1 1.0 0.32471294936000006 0.74758058 0.25241942 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8adec186-6ec5-4480-bd68-c4ab7ea90459", "mp_id": "mp-27148", "action_prompt": "Insert a Ta atom in the line between atoms at indices 6 and 18, and the inserted atom must be 2.58 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be8P16\n_chemical_formula_sum \"Be8 P16\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be8P16Ta\n_chemical_formula_sum \"Be8 P16 Ta1\"\n_cell_length_a 7.09559749\n_cell_length_b 7.09554379\n_cell_length_c 7.91790262\n_cell_angle_alpha 102.93066382999999\n_cell_angle_beta 102.93109404\n_cell_angle_gamma 89.99270083\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.29360943999999994 0.04694466 0.17592595 1.0000\n Be Be2 1.0 0.29375506 0.5399504 0.17460931 1.0000\n Be Be3 1.0 0.8312297499999997 0.3350603 0.3253976 1.0000\n Be Be4 1.0 0.8313934099999999 0.8280698400000003 0.32406949999999995 1.0000\n Be Be5 1.0 0.6649250899999998 0.1687715800000001 0.67462063 1.0000\n Be Be6 1.0 0.1719201 0.16861120000000002 0.67593815 1.0000\n Be Be7 1.0 0.46005535999999986 0.7062287500000003 0.82538872 1.0000\n Be Be8 1.0 0.95305362 0.7063852400000002 0.82408421 1.0000\n P P1 1.0 0.12074964999999996 0.8792515900000001 0.50001258 1.0000\n P P2 1.0 0.6281195599999998 0.8792946300000003 0.49746335 1.0000\n P P3 1.0 0.12070757999999997 0.37188688 0.50254788 1.0000\n P P4 1.0 0.62910153 0.37089443 0.50000492 1.0000\n P P5 1.0 0.33158129 0.8303972500000002 0.33017823 1.0000\n P P6 1.0 0.33275325 0.3350814200000001 0.3347837 1.0000\n P P7 1.0 0.7922440499999996 0.5399207000000001 0.16520334999999997 1.0000\n P P8 1.0 0.7934373399999997 0.04463437 0.16978877 1.0000\n P P9 1.0 0.6649320999999997 0.6672439800000003 0.66522194 1.0000\n P P10 1.0 0.16961193 0.6684183500000004 0.66984266 1.0000\n P P11 1.0 0.46006326 0.20774589 0.83481191 1.0000\n P P12 1.0 0.49589193 0.50409731 6.18e-06 1.0000\n P P13 1.0 0.0043035499999999885 0.50309172 0.99749801 1.0000\n P P14 1.0 0.49689953 0.9956763000000003 0.0025121 1.0000\n P P15 1.0 0.9553523299999999 0.2065545400000001 0.83022059 1.0000\n P P16 1.0 0.00424229 0.9957526600000003 6.74e-06 1.0000\n Ta Ta1 1.0 0.46006108749999997 0.34482867650000015 0.8322205327500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5079af91-c0bb-40ce-a470-2c96a9f7ef6f", "mp_id": "mp-1336779", "action_prompt": "Insert a Po atom in the line between atoms at indices 14 and 47, and the inserted atom must be 2.83 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu20Fe10S40\n_chemical_formula_sum \"Lu20 Fe10 S40\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu20Fe10S40Po\n_chemical_formula_sum \"Lu20 Fe10 S40 Po1\"\n_cell_length_a 7.560596\n_cell_length_b 7.682109979999999\n_cell_length_c 31.038779590000004\n_cell_angle_alpha 96.46261670999999\n_cell_angle_beta 90.21349288999998\n_cell_angle_gamma 119.31407988999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.755748 0.6338570000000001 0.122942 1.0000\n Lu Lu2 1.0 0.646912 0.3265120000000001 0.021314 1.0000\n Lu Lu3 1.0 0.2378359999999999 0.125511 0.12292500000000005 1.0000\n Lu Lu4 1.0 0.7643530000000001 0.12602600000000003 0.12262000000000002 1.0000\n Lu Lu5 1.0 0.334648 0.890022 0.22141100000000008 1.0000\n Lu Lu6 1.0 0.951328 0.229819 0.327293 1.0000\n Lu Lu7 1.0 0.8559719999999997 0.934678 0.22284800000000002 1.0000\n Lu Lu8 1.0 0.43884000000000006 0.723782 0.32807400000000014 1.0000\n Lu Lu9 1.0 0.956736 0.723878 0.328059 1.0000\n Lu Lu10 1.0 0.14901099999999998 0.82507 0.525826 1.0000\n Lu Lu11 1.0 0.534153 0.490612 0.422604 1.0000\n Lu Lu12 1.0 0.647083 0.3219950000000002 0.5261490000000003 1.0000\n Lu Lu13 1.0 0.1478330000000001 0.3215190000000002 0.5263920000000003 1.0000\n Lu Lu14 1.0 0.741739 0.12495299999999998 0.626924 1.0000\n Lu Lu15 1.0 0.35009000000000007 0.42003700000000005 0.721464 1.0000\n Lu Lu16 1.0 0.8603100000000001 0.9283910000000001 0.7221700000000003 1.0000\n Lu Lu17 1.0 0.951372 0.724239 0.8245530000000003 1.0000\n Lu Lu18 1.0 0.5535300000000001 0.03125800000000022 0.9277700000000003 1.0000\n Lu Lu19 1.0 0.45045699999999994 0.72634 0.825062 1.0000\n Lu Lu20 1.0 0.04604599999999998 0.516928 0.9284690000000003 1.0000\n Fe Fe1 1.0 0.30418400000000007 0.6578500000000002 0.04965800000000002 1.0000\n Fe Fe2 1.0 0.516764 0.286088 0.252001 1.0000\n Fe Fe3 1.0 0.712062 0.8810910000000002 0.4561850000000002 1.0000\n Fe Fe4 1.0 0.056979000000000085 0.533905 0.420296 1.0000\n Fe Fe5 1.0 0.911778 0.494627 0.659542 1.0000\n Fe Fe6 1.0 0.582973 0.757669 0.593617 1.0000\n Fe Fe7 1.0 0.783778 0.347916 0.796376 1.0000\n Fe Fe8 1.0 0.11517800000000002 0.09949600000000003 0.853686 1.0000\n Fe Fe9 1.0 0.3494329999999998 0.931641 0.722296 1.0000\n Fe Fe10 1.0 0.54649 0.506208 0.9328730000000003 1.0000\n S S1 1.0 0.453583 0.47644100000000006 0.075147 1.0000\n S S2 1.0 0.540644 0.258157 0.176547 1.0000\n S S3 1.0 0.9455039999999997 0.47689800000000004 0.07413600000000004 1.0000\n S S4 1.0 0.4513320000000002 0.9811180000000004 0.07467800000000004 1.0000\n S S5 1.0 0.043024999999999994 0.261191 0.17383400000000007 1.0000\n S S6 1.0 0.639192 0.069943 0.275377 1.0000\n S S7 1.0 0.7436630000000001 0.8652200000000002 0.37769500000000017 1.0000\n S S8 1.0 0.155661 0.07020699999999999 0.275357 1.0000\n S S9 1.0 0.557827 0.776991 0.1749 1.0000\n S S10 1.0 0.945 0.967509 0.076754 1.0000\n S S11 1.0 0.043966000000000005 0.77633 0.175072 1.0000\n S S12 1.0 0.65956 0.5975510000000002 0.27809000000000017 1.0000\n S S13 1.0 0.23260400000000006 0.8444710000000001 0.37926400000000016 1.0000\n S S14 1.0 0.8472500000000001 0.6680650000000001 0.473039 1.0000\n S S15 1.0 0.94873 0.476517 0.577386 1.0000\n S S16 1.0 0.347477 0.668043 0.473113 1.0000\n S S17 1.0 0.7618969999999997 0.376771 0.37591600000000014 1.0000\n S S18 1.0 0.145749 0.569434 0.2777040000000001 1.0000\n S S19 1.0 0.239238 0.376521 0.375953 1.0000\n S S20 1.0 0.8718050000000002 0.21592300000000011 0.47200600000000015 1.0000\n S S21 1.0 0.04192200000000015 0.2815950000000003 0.6753220000000003 1.0000\n S S22 1.0 0.4376860000000001 0.4494480000000001 0.5741200000000001 1.0000\n S S23 1.0 0.15378999999999998 0.07730499999999997 0.77519 1.0000\n S S24 1.0 0.560398 0.277633 0.677286 1.0000\n S S25 1.0 0.9352509999999999 0.9679399999999999 0.57422 1.0000\n S S26 1.0 0.34538 0.16994500000000004 0.478304 1.0000\n S S27 1.0 0.45718699999999995 0.9676340000000002 0.573688 1.0000\n S S28 1.0 0.08708900000000012 0.8044840000000002 0.6798320000000003 1.0000\n S S29 1.0 0.6196089999999997 0.04338600000000003 0.768925 1.0000\n S S30 1.0 0.24663599999999997 0.8779140000000001 0.8740110000000003 1.0000\n S S31 1.0 0.361739 0.674851 0.9729060000000004 1.0000\n S S32 1.0 0.14855000000000007 0.573096 0.774238 1.0000\n S S33 1.0 0.7583220000000002 0.8803120000000002 0.8732690000000003 1.0000\n S S34 1.0 0.5482500000000001 0.77526 0.6737230000000003 1.0000\n S S35 1.0 0.651564 0.574264 0.774153 1.0000\n S S36 1.0 0.28350800000000004 0.40651400000000015 0.8792740000000003 1.0000\n S S37 1.0 0.825795 0.6569640000000001 0.96839 1.0000\n S S38 1.0 0.36382800000000004 0.19562300000000005 0.969639 1.0000\n S S39 1.0 0.7528359999999998 0.37561799999999995 0.871577 1.0000\n S S40 1.0 0.8433340000000001 0.17999400000000024 0.9735670000000003 1.0000\n Po Po1 1.0 0.30901745900000005 0.45006579700000005 0.63226824 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "836cd429-3a78-4977-a2db-7ad2c8965d7d", "mp_id": "mp-30385", "action_prompt": "Insert a Si atom in the line between atoms at indices 4 and 5, and the inserted atom must be 3.40 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho8Au4\n_chemical_formula_sum \"Ho8 Au4\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho8Au4Si\n_chemical_formula_sum \"Ho8 Au4 Si1\"\n_cell_length_a 4.92128578\n_cell_length_b 7.05105613\n_cell_length_c 8.82328982\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.00017434\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.24999977 0.9879866199999999 0.67521106 1.0000\n Ho Ho2 1.0 0.75000023 0.01201338 0.32478894 1.0000\n Ho Ho3 1.0 0.24999977 0.48798662 0.8247889400000004 1.0000\n Ho Ho4 1.0 0.75000023 0.51201338 0.17521106 1.0000\n Ho Ho5 1.0 0.74999999 0.14765162 0.9169050900000002 1.0000\n Ho Ho6 1.0 0.25000001 0.8523483799999998 0.08309491 1.0000\n Ho Ho7 1.0 0.74999999 0.64765162 0.58309491 1.0000\n Ho Ho8 1.0 0.25000001 0.35234838 0.41690509000000003 1.0000\n Au Au1 1.0 0.25000036 0.7577206899999999 0.4041283400000001 1.0000\n Au Au2 1.0 0.74999964 0.24227930999999994 0.59587166 1.0000\n Au Au3 1.0 0.25000036 0.25772069 0.09587166000000004 1.0000\n Au Au4 1.0 0.74999964 0.74227931 0.9041283400000001 1.0000\n Si Si1 1.0 0.56549999738 0.40768472444 0.6092291335800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e13693b-2605-4cce-84bd-a26e4802c390", "mp_id": "mp-849990", "action_prompt": "Insert a Pd atom in the line between atoms at indices 36 and 3, and the inserted atom must be 0.96 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn8B8O24\n_chemical_formula_sum \"Li4 Mn8 B8 O24\"\n_cell_length_a 5.304354\n_cell_length_b 9.14812549\n_cell_length_c 11.542364970000001\n_cell_angle_alpha 112.63512446000001\n_cell_angle_beta 101.95435242999999\n_cell_angle_gamma 89.53638024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69211 0.837181 0.666737 1.0000\n Li Li2 1.0 0.452623 0.5773360000000001 0.168944 1.0000\n Li Li3 1.0 0.3253379999999999 0.15559599999999998 0.34815899999999994 1.0000\n Li Li4 1.0 0.17071300000000003 0.33086 0.656853 1.0000\n Mn Mn1 1.0 0.9220029999999998 0.7554790000000001 0.13291499999999998 1.0000\n Mn Mn2 1.0 0.8565459999999999 0.3523600000000002 0.3783599999999999 1.0000\n Mn Mn3 1.0 0.655214 0.144949 0.628119 1.0000\n Mn Mn4 1.0 0.41917599999999994 0.23378100000000002 0.131333 1.0000\n Mn Mn5 1.0 0.5955579999999998 0.781818 0.8818299999999998 1.0000\n Mn Mn6 1.0 0.344686 0.841908 0.386607 1.0000\n Mn Mn7 1.0 0.16738 0.638842 0.627244 1.0000\n Mn Mn8 1.0 0.08547699999999983 0.28261100000000006 0.8860319999999999 1.0000\n B B1 1.0 0.9023759999999998 0.412801 0.13336 1.0000\n B B2 1.0 0.8564529999999999 0.021102000000000058 0.382293 1.0000\n B B3 1.0 0.6493129999999999 0.4789709999999999 0.6269099999999999 1.0000\n B B4 1.0 0.404791 0.8936630000000001 0.138808 1.0000\n B B5 1.0 0.5893209999999998 0.11431299999999996 0.8687959999999999 1.0000\n B B6 1.0 0.356006 0.502537 0.372753 1.0000\n B B7 1.0 0.146143 0.974548 0.627536 1.0000\n B B8 1.0 0.09603999999999999 0.6163830000000002 0.8676349999999999 1.0000\n O O1 1.0 0.926425 0.8667310000000004 0.320097 1.0000\n O O2 1.0 0.7824759999999998 0.5406550000000001 0.125572 1.0000\n O O3 1.0 0.799765 0.309884 0.17935 1.0000\n O O4 1.0 0.8823 0.463862 0.585883 1.0000\n O O5 1.0 0.6033089999999999 0.8433100000000003 0.075497 1.0000\n O O6 1.0 0.938556 0.6936009999999999 0.952488 1.0000\n O O7 1.0 0.6322069999999999 0.03852599999999998 0.43566299999999997 1.0000\n O O8 1.0 0.6762029999999999 0.9694190000000001 0.840917 1.0000\n O O9 1.0 0.4594479999999999 0.6193220000000003 0.349965 1.0000\n O O10 1.0 0.671166 0.21719200000000008 0.815018 1.0000\n O O11 1.0 0.4329349999999999 0.344516 0.321702 1.0000\n O O12 1.0 0.559626 0.632092 0.67067 1.0000\n O O13 1.0 0.31629299999999994 0.038872 0.162142 1.0000\n O O14 1.0 0.5111429999999999 0.34953 0.62008 1.0000\n O O15 1.0 0.305528 0.78504 0.182371 1.0000\n O O16 1.0 0.38451499999999994 0.9613920000000001 0.588536 1.0000\n O O17 1.0 0.13823999999999997 0.37743200000000016 0.092739 1.0000\n O O18 1.0 0.4108829999999999 0.17299799999999996 0.9475819999999999 1.0000\n O O19 1.0 0.16809799999999991 0.523651 0.4450459999999999 1.0000\n O O20 1.0 0.1867989999999998 0.7125300000000001 0.8107519999999998 1.0000\n O O21 1.0 0.0002989999999999619 0.14998399999999998 0.3946589999999999 1.0000\n O O22 1.0 0.153523 0.46452999999999994 0.8357719999999998 1.0000\n O O23 1.0 0.04891200000000002 0.1254380000000001 0.668791 1.0000\n O O24 1.0 0.01669000000000001 0.8431389999999999 0.620394 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn8B8O24Pd\n_chemical_formula_sum \"Li4 Mn8 B8 O24 Pd1\"\n_cell_length_a 5.304354\n_cell_length_b 9.14812549\n_cell_length_c 11.542364970000001\n_cell_angle_alpha 112.63512446000001\n_cell_angle_beta 101.95435242999999\n_cell_angle_gamma 89.53638024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.69211 0.837181 0.666737 1.0000\n Li Li2 1.0 0.452623 0.5773360000000001 0.168944 1.0000\n Li Li3 1.0 0.3253379999999999 0.15559599999999998 0.34815899999999994 1.0000\n Li Li4 1.0 0.17071300000000003 0.33086 0.656853 1.0000\n Mn Mn1 1.0 0.9220029999999998 0.7554790000000001 0.13291499999999998 1.0000\n Mn Mn2 1.0 0.8565459999999999 0.3523600000000002 0.3783599999999999 1.0000\n Mn Mn3 1.0 0.655214 0.144949 0.628119 1.0000\n Mn Mn4 1.0 0.41917599999999994 0.23378100000000002 0.131333 1.0000\n Mn Mn5 1.0 0.5955579999999998 0.781818 0.8818299999999998 1.0000\n Mn Mn6 1.0 0.344686 0.841908 0.386607 1.0000\n Mn Mn7 1.0 0.16738 0.638842 0.627244 1.0000\n Mn Mn8 1.0 0.08547699999999983 0.28261100000000006 0.8860319999999999 1.0000\n B B1 1.0 0.9023759999999998 0.412801 0.13336 1.0000\n B B2 1.0 0.8564529999999999 0.021102000000000058 0.382293 1.0000\n B B3 1.0 0.6493129999999999 0.4789709999999999 0.6269099999999999 1.0000\n B B4 1.0 0.404791 0.8936630000000001 0.138808 1.0000\n B B5 1.0 0.5893209999999998 0.11431299999999996 0.8687959999999999 1.0000\n B B6 1.0 0.356006 0.502537 0.372753 1.0000\n B B7 1.0 0.146143 0.974548 0.627536 1.0000\n B B8 1.0 0.09603999999999999 0.6163830000000002 0.8676349999999999 1.0000\n O O1 1.0 0.926425 0.8667310000000004 0.320097 1.0000\n O O2 1.0 0.7824759999999998 0.5406550000000001 0.125572 1.0000\n O O3 1.0 0.799765 0.309884 0.17935 1.0000\n O O4 1.0 0.8823 0.463862 0.585883 1.0000\n O O5 1.0 0.6033089999999999 0.8433100000000003 0.075497 1.0000\n O O6 1.0 0.938556 0.6936009999999999 0.952488 1.0000\n O O7 1.0 0.6322069999999999 0.03852599999999998 0.43566299999999997 1.0000\n O O8 1.0 0.6762029999999999 0.9694190000000001 0.840917 1.0000\n O O9 1.0 0.4594479999999999 0.6193220000000003 0.349965 1.0000\n O O10 1.0 0.671166 0.21719200000000008 0.815018 1.0000\n O O11 1.0 0.4329349999999999 0.344516 0.321702 1.0000\n O O12 1.0 0.559626 0.632092 0.67067 1.0000\n O O13 1.0 0.31629299999999994 0.038872 0.162142 1.0000\n O O14 1.0 0.5111429999999999 0.34953 0.62008 1.0000\n O O15 1.0 0.305528 0.78504 0.182371 1.0000\n O O16 1.0 0.38451499999999994 0.9613920000000001 0.588536 1.0000\n O O17 1.0 0.13823999999999997 0.37743200000000016 0.092739 1.0000\n O O18 1.0 0.4108829999999999 0.17299799999999996 0.9475819999999999 1.0000\n O O19 1.0 0.16809799999999991 0.523651 0.4450459999999999 1.0000\n O O20 1.0 0.1867989999999998 0.7125300000000001 0.8107519999999998 1.0000\n O O21 1.0 0.0002989999999999619 0.14998399999999998 0.3946589999999999 1.0000\n O O22 1.0 0.153523 0.46452999999999994 0.8357719999999998 1.0000\n O O23 1.0 0.04891200000000002 0.1254380000000001 0.668791 1.0000\n O O24 1.0 0.01669000000000001 0.8431389999999999 0.620394 1.0000\n Pd Pd1 1.0 0.14291611199999998 0.3707256320000001 0.173971416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "85346680-d8ce-4502-bfe3-89b58ec10611", "mp_id": "mp-3536", "action_prompt": "Insert a Cm atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.60 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Al4O8\n_chemical_formula_sum \"Mg2 Al4 O8\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Al4O8Cm\n_chemical_formula_sum \"Mg2 Al4 O8 Cm1\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n Cm Cm1 1.0 0.76083289682 0.7608328968200002 0.76083289682 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37c023cc-a877-4b48-9b4b-d4212ee51adc", "mp_id": "mp-2232687", "action_prompt": "Insert a Ba atom in the line between atoms at indices 3 and 14, and the inserted atom must be 0.32 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgV4SnO12\n_chemical_formula_sum \"Mg1 V4 Sn1 O12\"\n_cell_length_a 7.02387619\n_cell_length_b 7.02387624\n_cell_length_c 5.79328966\n_cell_angle_alpha 73.67689791\n_cell_angle_beta 106.32311029\n_cell_angle_gamma 100.78707567000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7351249999999999 0.7351249999999999 0.7500000000000001 1.0000\n V V1 1.0 0.18633299999999997 0.596166 0.787431 1.0000\n V V2 1.0 0.38903000000000004 0.802492 0.29616400000000004 1.0000\n V V3 1.0 0.596166 0.18633299999999997 0.712569 1.0000\n V V4 1.0 0.802492 0.38903 0.20383600000000002 1.0000\n Sn Sn1 1.0 0.9223560000000001 0.9223560000000001 0.25 1.0000\n O O1 1.0 0.9807039999999997 0.762425 0.612189 1.0000\n O O2 1.0 0.08708300000000004 0.368875 0.7777090000000001 1.0000\n O O3 1.0 0.21343199999999998 0.966607 0.209626 1.0000\n O O4 1.0 0.39667899999999995 0.666369 0.606255 1.0000\n O O5 1.0 0.368875 0.087083 0.7222910000000001 1.0000\n O O6 1.0 0.341907 0.646379 0.09773100000000001 1.0000\n O O7 1.0 0.6663689999999998 0.396679 0.893745 1.0000\n O O8 1.0 0.641203 0.907894 0.350638 1.0000\n O O9 1.0 0.6463789999999997 0.34190699999999996 0.402269 1.0000\n O O10 1.0 0.7624249999999998 0.980704 0.8878110000000002 1.0000\n O O11 1.0 0.907894 0.6412029999999999 0.14936200000000002 1.0000\n O O12 1.0 0.966607 0.213432 0.2903740000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgV4SnO12Ba\n_chemical_formula_sum \"Mg1 V4 Sn1 O12 Ba1\"\n_cell_length_a 7.02387619\n_cell_length_b 7.02387624\n_cell_length_c 5.79328966\n_cell_angle_alpha 73.67689791\n_cell_angle_beta 106.32311029\n_cell_angle_gamma 100.78707567000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7351249999999999 0.7351249999999999 0.7500000000000001 1.0000\n V V1 1.0 0.18633299999999997 0.596166 0.787431 1.0000\n V V2 1.0 0.38903000000000004 0.802492 0.29616400000000004 1.0000\n V V3 1.0 0.596166 0.18633299999999997 0.712569 1.0000\n V V4 1.0 0.802492 0.38903 0.20383600000000002 1.0000\n Sn Sn1 1.0 0.9223560000000001 0.9223560000000001 0.25 1.0000\n O O1 1.0 0.9807039999999997 0.762425 0.612189 1.0000\n O O2 1.0 0.08708300000000004 0.368875 0.7777090000000001 1.0000\n O O3 1.0 0.21343199999999998 0.966607 0.209626 1.0000\n O O4 1.0 0.39667899999999995 0.666369 0.606255 1.0000\n O O5 1.0 0.368875 0.087083 0.7222910000000001 1.0000\n O O6 1.0 0.341907 0.646379 0.09773100000000001 1.0000\n O O7 1.0 0.6663689999999998 0.396679 0.893745 1.0000\n O O8 1.0 0.641203 0.907894 0.350638 1.0000\n O O9 1.0 0.6463789999999997 0.34190699999999996 0.402269 1.0000\n O O10 1.0 0.7624249999999998 0.980704 0.8878110000000002 1.0000\n O O11 1.0 0.907894 0.6412029999999999 0.14936200000000002 1.0000\n O O12 1.0 0.966607 0.213432 0.2903740000000001 1.0000\n Ba Ba1 1.0 0.604601784 0.21246943199999999 0.6604386000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c4d9b77-3c3d-4fd0-b2d8-43bc64f8bda9", "mp_id": "mp-606949", "action_prompt": "Insert a Tl atom in the line between atoms at indices 6 and 8, and the inserted atom must be 5.66 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural C12\n_chemical_formula_sum \"C12\"\n_cell_length_a 2.45625014\n_cell_length_b 2.4562497799999994\n_cell_length_c 29.4918787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99943415000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.16666512999999983 0.8333348699999998 0.9983717999999997 1.0000\n C C2 1.0 0.16666725 0.83333275 0.49837191 1.0000\n C C3 1.0 0.16626636 0.83373364 0.7327879499999996 1.0000\n C C4 1.0 0.1670719999999998 0.8329279999999999 0.23279033 1.0000\n C C5 1.0 0.50028649 0.49971351 0.61583799 1.0000\n C C6 1.0 0.83373364 0.16626636 0.2327879499999999 1.0000\n C C7 1.0 0.49971351 0.50028649 0.11583798999999996 1.0000\n C C8 1.0 0.16694620999999996 0.83305379 0.61584001 1.0000\n C C9 1.0 0.8329280000000001 0.167072 0.7327903299999997 1.0000\n C C10 1.0 0.8330537900000002 0.16694621 0.11584001 1.0000\n C C11 1.0 0.83333487 0.16666513 0.4983717999999998 1.0000\n C C12 1.0 0.83333275 0.16666725 0.99837191 1.0000\n", "output": "data_image0\n_chemical_formula_structural C12Tl\n_chemical_formula_sum \"C12 Tl1\"\n_cell_length_a 2.45625014\n_cell_length_b 2.4562497799999994\n_cell_length_c 29.4918787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99943415000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.16666512999999983 0.8333348699999998 0.9983717999999997 1.0000\n C C2 1.0 0.16666725 0.83333275 0.49837191 1.0000\n C C3 1.0 0.16626636 0.83373364 0.7327879499999996 1.0000\n C C4 1.0 0.1670719999999998 0.8329279999999999 0.23279033 1.0000\n C C5 1.0 0.50028649 0.49971351 0.61583799 1.0000\n C C6 1.0 0.83373364 0.16626636 0.2327879499999999 1.0000\n C C7 1.0 0.49971351 0.50028649 0.11583798999999996 1.0000\n C C8 1.0 0.16694620999999996 0.83305379 0.61584001 1.0000\n C C9 1.0 0.8329280000000001 0.167072 0.7327903299999997 1.0000\n C C10 1.0 0.8330537900000002 0.16694621 0.11584001 1.0000\n C C11 1.0 0.83333487 0.16666513 0.4983717999999998 1.0000\n C C12 1.0 0.83333275 0.16666725 0.99837191 1.0000\n Tl Tl1 1.0 0.6030100019 0.3969899981 0.30709321539999984 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5096751a-6b2c-4d51-b964-5cc4a6426917", "mp_id": "mp-1207705", "action_prompt": "Insert a Dy atom in the line between atoms at indices 12 and 18, and the inserted atom must be 3.95 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm4Rh4O12\n_chemical_formula_sum \"Tm4 Rh4 O12\"\n_cell_length_a 5.17444652\n_cell_length_b 5.70187168\n_cell_length_c 7.51159096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.03114374 0.41474281 0.25 1.0000\n Tm Tm2 1.0 0.96885626 0.58525719 0.75 1.0000\n Tm Tm3 1.0 0.53114374 0.08525719 0.75 1.0000\n Tm Tm4 1.0 0.4688562599999999 0.91474281 0.25 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rh Rh4 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.32532881999999996 0.18820317 0.06491703 1.0000\n O O2 1.0 0.67467118 0.81179683 0.9350829699999996 1.0000\n O O3 1.0 0.82532882 0.31179683 0.9350829699999996 1.0000\n O O4 1.0 0.67467118 0.81179683 0.5649170299999998 1.0000\n O O5 1.0 0.17467117999999995 0.68820317 0.06491703 1.0000\n O O6 1.0 0.32532881999999996 0.18820317 0.43508296999999985 1.0000\n O O7 1.0 0.17467117999999995 0.68820317 0.43508296999999985 1.0000\n O O8 1.0 0.82532882 0.31179683 0.5649170299999998 1.0000\n O O9 1.0 0.6408511199999999 0.55705614 0.25 1.0000\n O O10 1.0 0.35914888 0.44294386 0.75 1.0000\n O O11 1.0 0.14085112 0.9429438600000001 0.75 1.0000\n O O12 1.0 0.8591488799999999 0.057056140000000005 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm4Rh4O12Dy\n_chemical_formula_sum \"Tm4 Rh4 O12 Dy1\"\n_cell_length_a 5.17444652\n_cell_length_b 5.70187168\n_cell_length_c 7.51159096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.03114374 0.41474281 0.25 1.0000\n Tm Tm2 1.0 0.96885626 0.58525719 0.75 1.0000\n Tm Tm3 1.0 0.53114374 0.08525719 0.75 1.0000\n Tm Tm4 1.0 0.4688562599999999 0.91474281 0.25 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rh Rh4 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.32532881999999996 0.18820317 0.06491703 1.0000\n O O2 1.0 0.67467118 0.81179683 0.9350829699999996 1.0000\n O O3 1.0 0.82532882 0.31179683 0.9350829699999996 1.0000\n O O4 1.0 0.67467118 0.81179683 0.5649170299999998 1.0000\n O O5 1.0 0.17467117999999995 0.68820317 0.06491703 1.0000\n O O6 1.0 0.32532881999999996 0.18820317 0.43508296999999985 1.0000\n O O7 1.0 0.17467117999999995 0.68820317 0.43508296999999985 1.0000\n O O8 1.0 0.82532882 0.31179683 0.5649170299999998 1.0000\n O O9 1.0 0.6408511199999999 0.55705614 0.25 1.0000\n O O10 1.0 0.35914888 0.44294386 0.75 1.0000\n O O11 1.0 0.14085112 0.9429438600000001 0.75 1.0000\n O O12 1.0 0.8591488799999999 0.057056140000000005 0.25 1.0000\n Dy Dy1 1.0 0.14971197571999997 0.8762017992200001 0.5705082618599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3646af6-09c8-40c2-8a58-9dc8560ff271", "mp_id": "mp-1210531", "action_prompt": "Insert a Ba atom in the line between atoms at indices 36 and 47, and the inserted atom must be 10.43 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr14Br6O36\n_chemical_formula_sum \"Pr14 Br6 O36\"\n_cell_length_a 15.91249843\n_cell_length_b 15.91249843\n_cell_length_c 4.378747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000178000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.653366 0.540797 0.7499999999999999 1.0000\n Pr Pr2 1.0 0.3466340000000002 0.4592030000000001 0.25 1.0000\n Pr Pr3 1.0 0.88743 0.346634 0.7499999999999999 1.0000\n Pr Pr4 1.0 0.11257000000000007 0.653366 0.25 1.0000\n Pr Pr5 1.0 0.45920300000000014 0.11257000000000003 0.7499999999999999 1.0000\n Pr Pr6 1.0 0.5407970000000003 0.88743 0.25 1.0000\n Pr Pr7 1.0 0.7402030000000002 0.8932420000000001 0.7499999999999999 1.0000\n Pr Pr8 1.0 0.259797 0.106758 0.25 1.0000\n Pr Pr9 1.0 0.153038 0.259797 0.7499999999999999 1.0000\n Pr Pr10 1.0 0.8469620000000003 0.740203 0.25 1.0000\n Pr Pr11 1.0 0.10675800000000013 0.846962 0.7499999999999999 1.0000\n Pr Pr12 1.0 0.8932420000000003 0.153038 0.25 1.0000\n Pr Pr13 1.0 0.3333330000000001 0.6666670000000002 0.7499999999999999 1.0000\n Pr Pr14 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Br Br1 1.0 0.9379550000000003 0.555818 0.7499999999999999 1.0000\n Br Br2 1.0 0.062045000000000065 0.44418200000000013 0.25 1.0000\n Br Br3 1.0 0.6178620000000004 0.06204500000000002 0.7499999999999999 1.0000\n Br Br4 1.0 0.382138 0.937955 0.25 1.0000\n Br Br5 1.0 0.444182 0.382138 0.7499999999999999 1.0000\n Br Br6 1.0 0.555818 0.617862 0.25 1.0000\n O O1 1.0 0.4745880000000003 0.8353570000000002 0.7499999999999999 1.0000\n O O2 1.0 0.5254120000000003 0.164643 0.25 1.0000\n O O3 1.0 0.36076900000000006 0.525412 0.7499999999999999 1.0000\n O O4 1.0 0.6392310000000001 0.4745880000000001 0.25 1.0000\n O O5 1.0 0.1646430000000002 0.6392310000000002 0.7499999999999999 1.0000\n O O6 1.0 0.8353570000000005 0.3607690000000001 0.25 1.0000\n O O7 1.0 0.7491680000000004 0.7225170000000002 0.7499999999999999 1.0000\n O O8 1.0 0.25083200000000017 0.27748300000000004 0.25 1.0000\n O O9 1.0 0.9733490000000004 0.250832 0.7499999999999999 1.0000\n O O10 1.0 0.026650999999999994 0.749168 0.25 1.0000\n O O11 1.0 0.277483 0.026651 0.7499999999999999 1.0000\n O O12 1.0 0.722517 0.9733490000000001 0.25 1.0000\n O O13 1.0 0.8406860000000004 0.814723 0.7499999999999999 1.0000\n O O14 1.0 0.1593140000000001 0.185277 0.25 1.0000\n O O15 1.0 0.9740370000000007 0.15931400000000004 0.7499999999999999 1.0000\n O O16 1.0 0.02596300000000003 0.840686 0.25 1.0000\n O O17 1.0 0.18527700000000003 0.025963 0.7499999999999999 1.0000\n O O18 1.0 0.8147230000000003 0.9740370000000002 0.25 1.0000\n O O19 1.0 0.562244 0.8236670000000003 0.7499999999999999 1.0000\n O O20 1.0 0.43775600000000015 0.176333 0.25 1.0000\n O O21 1.0 0.26142400000000027 0.4377560000000001 0.7499999999999999 1.0000\n O O22 1.0 0.7385760000000003 0.562244 0.25 1.0000\n O O23 1.0 0.17633300000000018 0.7385760000000002 0.7499999999999999 1.0000\n O O24 1.0 0.8236670000000004 0.261424 0.25 1.0000\n O O25 1.0 0.9219260000000001 0.734595 0.7499999999999999 1.0000\n O O26 1.0 0.078074 0.265405 0.25 1.0000\n O O27 1.0 0.8126680000000003 0.07807400000000003 0.7499999999999999 1.0000\n O O28 1.0 0.18733200000000003 0.921926 0.25 1.0000\n O O29 1.0 0.265405 0.187332 0.7499999999999999 1.0000\n O O30 1.0 0.7345950000000003 0.8126680000000001 0.25 1.0000\n O O31 1.0 0.7198830000000004 0.428044 0.7499999999999999 1.0000\n O O32 1.0 0.28011700000000017 0.571956 0.25 1.0000\n O O33 1.0 0.7081620000000003 0.28011700000000006 0.7499999999999999 1.0000\n O O34 1.0 0.2918380000000001 0.7198830000000004 0.25 1.0000\n O O35 1.0 0.571956 0.291838 0.7499999999999999 1.0000\n O O36 1.0 0.42804400000000015 0.708162 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr14Br6O36Ba\n_chemical_formula_sum \"Pr14 Br6 O36 Ba1\"\n_cell_length_a 15.91249843\n_cell_length_b 15.91249843\n_cell_length_c 4.378747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000178000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.653366 0.540797 0.7499999999999999 1.0000\n Pr Pr2 1.0 0.3466340000000002 0.4592030000000001 0.25 1.0000\n Pr Pr3 1.0 0.88743 0.346634 0.7499999999999999 1.0000\n Pr Pr4 1.0 0.11257000000000007 0.653366 0.25 1.0000\n Pr Pr5 1.0 0.45920300000000014 0.11257000000000003 0.7499999999999999 1.0000\n Pr Pr6 1.0 0.5407970000000003 0.88743 0.25 1.0000\n Pr Pr7 1.0 0.7402030000000002 0.8932420000000001 0.7499999999999999 1.0000\n Pr Pr8 1.0 0.259797 0.106758 0.25 1.0000\n Pr Pr9 1.0 0.153038 0.259797 0.7499999999999999 1.0000\n Pr Pr10 1.0 0.8469620000000003 0.740203 0.25 1.0000\n Pr Pr11 1.0 0.10675800000000013 0.846962 0.7499999999999999 1.0000\n Pr Pr12 1.0 0.8932420000000003 0.153038 0.25 1.0000\n Pr Pr13 1.0 0.3333330000000001 0.6666670000000002 0.7499999999999999 1.0000\n Pr Pr14 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Br Br1 1.0 0.9379550000000003 0.555818 0.7499999999999999 1.0000\n Br Br2 1.0 0.062045000000000065 0.44418200000000013 0.25 1.0000\n Br Br3 1.0 0.6178620000000004 0.06204500000000002 0.7499999999999999 1.0000\n Br Br4 1.0 0.382138 0.937955 0.25 1.0000\n Br Br5 1.0 0.444182 0.382138 0.7499999999999999 1.0000\n Br Br6 1.0 0.555818 0.617862 0.25 1.0000\n O O1 1.0 0.4745880000000003 0.8353570000000002 0.7499999999999999 1.0000\n O O2 1.0 0.5254120000000003 0.164643 0.25 1.0000\n O O3 1.0 0.36076900000000006 0.525412 0.7499999999999999 1.0000\n O O4 1.0 0.6392310000000001 0.4745880000000001 0.25 1.0000\n O O5 1.0 0.1646430000000002 0.6392310000000002 0.7499999999999999 1.0000\n O O6 1.0 0.8353570000000005 0.3607690000000001 0.25 1.0000\n O O7 1.0 0.7491680000000004 0.7225170000000002 0.7499999999999999 1.0000\n O O8 1.0 0.25083200000000017 0.27748300000000004 0.25 1.0000\n O O9 1.0 0.9733490000000004 0.250832 0.7499999999999999 1.0000\n O O10 1.0 0.026650999999999994 0.749168 0.25 1.0000\n O O11 1.0 0.277483 0.026651 0.7499999999999999 1.0000\n O O12 1.0 0.722517 0.9733490000000001 0.25 1.0000\n O O13 1.0 0.8406860000000004 0.814723 0.7499999999999999 1.0000\n O O14 1.0 0.1593140000000001 0.185277 0.25 1.0000\n O O15 1.0 0.9740370000000007 0.15931400000000004 0.7499999999999999 1.0000\n O O16 1.0 0.02596300000000003 0.840686 0.25 1.0000\n O O17 1.0 0.18527700000000003 0.025963 0.7499999999999999 1.0000\n O O18 1.0 0.8147230000000003 0.9740370000000002 0.25 1.0000\n O O19 1.0 0.562244 0.8236670000000003 0.7499999999999999 1.0000\n O O20 1.0 0.43775600000000015 0.176333 0.25 1.0000\n O O21 1.0 0.26142400000000027 0.4377560000000001 0.7499999999999999 1.0000\n O O22 1.0 0.7385760000000003 0.562244 0.25 1.0000\n O O23 1.0 0.17633300000000018 0.7385760000000002 0.7499999999999999 1.0000\n O O24 1.0 0.8236670000000004 0.261424 0.25 1.0000\n O O25 1.0 0.9219260000000001 0.734595 0.7499999999999999 1.0000\n O O26 1.0 0.078074 0.265405 0.25 1.0000\n O O27 1.0 0.8126680000000003 0.07807400000000003 0.7499999999999999 1.0000\n O O28 1.0 0.18733200000000003 0.921926 0.25 1.0000\n O O29 1.0 0.265405 0.187332 0.7499999999999999 1.0000\n O O30 1.0 0.7345950000000003 0.8126680000000001 0.25 1.0000\n O O31 1.0 0.7198830000000004 0.428044 0.7499999999999999 1.0000\n O O32 1.0 0.28011700000000017 0.571956 0.25 1.0000\n O O33 1.0 0.7081620000000003 0.28011700000000006 0.7499999999999999 1.0000\n O O34 1.0 0.2918380000000001 0.7198830000000004 0.25 1.0000\n O O35 1.0 0.571956 0.291838 0.7499999999999999 1.0000\n O O36 1.0 0.42804400000000015 0.708162 0.25 1.0000\n Ba Ba1 1.0 0.18676482 0.6746402119999999 0.3879999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2edbd2d-a42a-4db6-96ab-21618fb46d8b", "mp_id": "mp-627601", "action_prompt": "Insert a Ba atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.80 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag4Sb4S8\n_chemical_formula_sum \"Ag4 Sb4 S8\"\n_cell_length_a 7.44579064\n_cell_length_b 7.44579064\n_cell_length_c 13.57904443\n_cell_angle_alpha 84.22146683\n_cell_angle_beta 84.22146683\n_cell_angle_gamma 45.79840505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.9943120000000001 0.999375 0.008508 1.0000\n Ag Ag2 1.0 0.49479499999999993 0.487181 0.50003 1.0000\n Ag Ag3 1.0 0.4871809999999999 0.494795 3e-05 1.0000\n Ag Ag4 1.0 0.9993750000000001 0.994312 0.508508 1.0000\n Sb Sb1 1.0 0.661879 0.765143 0.86374 1.0000\n Sb Sb2 1.0 0.22825299999999998 0.323104 0.6528260000000001 1.0000\n Sb Sb3 1.0 0.7651430000000001 0.661879 0.36374 1.0000\n Sb Sb4 1.0 0.32310400000000006 0.228253 0.152826 1.0000\n S S1 1.0 0.5287399999999999 0.800227 0.21227300000000002 1.0000\n S S2 1.0 0.8156930000000006 0.294473 0.37061400000000005 1.0000\n S S3 1.0 0.675989 0.20143999999999998 0.139509 1.0000\n S S4 1.0 0.2014400000000001 0.675989 0.639509 1.0000\n S S5 1.0 0.18831299999999998 0.469481 0.3025 1.0000\n S S6 1.0 0.4694809999999999 0.188313 0.8025 1.0000\n S S7 1.0 0.8002270000000001 0.52874 0.712273 1.0000\n S S8 1.0 0.29447299999999993 0.8156930000000001 0.870614 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag4Sb4S8Ba\n_chemical_formula_sum \"Ag4 Sb4 S8 Ba1\"\n_cell_length_a 7.44579064\n_cell_length_b 7.44579064\n_cell_length_c 13.57904443\n_cell_angle_alpha 84.22146683\n_cell_angle_beta 84.22146683\n_cell_angle_gamma 45.79840505\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.9943120000000001 0.999375 0.008508 1.0000\n Ag Ag2 1.0 0.49479499999999993 0.487181 0.50003 1.0000\n Ag Ag3 1.0 0.4871809999999999 0.494795 3e-05 1.0000\n Ag Ag4 1.0 0.9993750000000001 0.994312 0.508508 1.0000\n Sb Sb1 1.0 0.661879 0.765143 0.86374 1.0000\n Sb Sb2 1.0 0.22825299999999998 0.323104 0.6528260000000001 1.0000\n Sb Sb3 1.0 0.7651430000000001 0.661879 0.36374 1.0000\n Sb Sb4 1.0 0.32310400000000006 0.228253 0.152826 1.0000\n S S1 1.0 0.5287399999999999 0.800227 0.21227300000000002 1.0000\n S S2 1.0 0.8156930000000006 0.294473 0.37061400000000005 1.0000\n S S3 1.0 0.675989 0.20143999999999998 0.139509 1.0000\n S S4 1.0 0.2014400000000001 0.675989 0.639509 1.0000\n S S5 1.0 0.18831299999999998 0.469481 0.3025 1.0000\n S S6 1.0 0.4694809999999999 0.188313 0.8025 1.0000\n S S7 1.0 0.8002270000000001 0.52874 0.712273 1.0000\n S S8 1.0 0.29447299999999993 0.8156930000000001 0.870614 1.0000\n Ba Ba1 1.0 0.4916580319999999 0.49031796800000005 0.29403 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e7e7674b-0f6b-48af-a46f-eb6c154b7414", "mp_id": "mp-1111944", "action_prompt": "Insert a Kr atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.79 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2InAuF6\n_chemical_formula_sum \"K2 In1 Au1 F6\"\n_cell_length_a 6.44079808\n_cell_length_b 6.440798080000001\n_cell_length_c 6.4407980799999995\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999994 0.7499999999999999 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n F F1 1.0 0.7691589999999998 0.230841 0.230841 1.0000\n F F2 1.0 0.23084099999999994 0.230841 0.769159 1.0000\n F F3 1.0 0.23084099999999969 0.769159 0.769159 1.0000\n F F4 1.0 0.2308409999999999 0.769159 0.230841 1.0000\n F F5 1.0 0.7691589999999998 0.230841 0.769159 1.0000\n F F6 1.0 0.7691589999999993 0.769159 0.230841 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2InAuF6Kr\n_chemical_formula_sum \"K2 In1 Au1 F6 Kr1\"\n_cell_length_a 6.44079808\n_cell_length_b 6.440798080000001\n_cell_length_c 6.4407980799999995\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7499999999999994 0.7499999999999999 0.75 1.0000\n K K2 1.0 0.24999999999999994 0.25 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n F F1 1.0 0.7691589999999998 0.230841 0.230841 1.0000\n F F2 1.0 0.23084099999999994 0.230841 0.769159 1.0000\n F F3 1.0 0.23084099999999969 0.769159 0.769159 1.0000\n F F4 1.0 0.2308409999999999 0.769159 0.230841 1.0000\n F F5 1.0 0.7691589999999998 0.230841 0.769159 1.0000\n F F6 1.0 0.7691589999999993 0.769159 0.230841 1.0000\n Kr Kr1 1.0 0.2453252039999999 0.37667479600000003 0.24532520400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec665b97-c6fa-4e4e-ab2d-c2c2ec7a3084", "mp_id": "mp-530", "action_prompt": "Insert a Ta atom in the line between atoms at indices 1 and 8, and the inserted atom must be 3.45 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd8Sb6\n_chemical_formula_sum \"Nd8 Sb6\"\n_cell_length_a 8.24091983\n_cell_length_b 8.24091861\n_cell_length_c 8.24091918\n_cell_angle_alpha 109.47121951\n_cell_angle_beta 109.47121647\n_cell_angle_gamma 109.47122773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.35948036 0.49999999999999994 0.0 1.0000\n Nd Nd2 1.0 0.64051964 0.64051964 0.64051964 1.0000\n Nd Nd3 1.0 0.4999999999999999 5.715719090552211e-17 0.35948035999999994 1.0000\n Nd Nd4 1.0 0.9999999999999998 0.35948036 0.4999999999999998 1.0000\n Nd Nd5 1.0 0.4999999999999999 0.0 0.85948036 1.0000\n Nd Nd6 1.0 5.388830603999004e-17 0.8594803600000003 0.4999999999999998 1.0000\n Nd Nd7 1.0 0.8594803600000005 0.49999999999999994 0.0 1.0000\n Nd Nd8 1.0 0.14051963999999997 0.14051964000000006 0.14051963999999997 1.0000\n Sb Sb1 1.0 0.75 0.8749999999999999 0.12499999999999996 1.0000\n Sb Sb2 1.0 0.625 0.375 0.24999999999999992 1.0000\n Sb Sb3 1.0 0.8750000000000002 0.1249999999999998 0.7499999999999998 1.0000\n Sb Sb4 1.0 0.12499999999999979 0.75 0.8749999999999997 1.0000\n Sb Sb5 1.0 0.37499999999999994 0.24999999999999994 0.6249999999999999 1.0000\n Sb Sb6 1.0 0.25000000000000006 0.6250000000000002 0.3749999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd8Sb6Ta\n_chemical_formula_sum \"Nd8 Sb6 Ta1\"\n_cell_length_a 8.24091983\n_cell_length_b 8.24091861\n_cell_length_c 8.24091918\n_cell_angle_alpha 109.47121951\n_cell_angle_beta 109.47121647\n_cell_angle_gamma 109.47122773\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.35948036 0.49999999999999994 0.0 1.0000\n Nd Nd2 1.0 0.64051964 0.64051964 0.64051964 1.0000\n Nd Nd3 1.0 0.4999999999999999 5.715719090552211e-17 0.35948035999999994 1.0000\n Nd Nd4 1.0 0.9999999999999998 0.35948036 0.4999999999999998 1.0000\n Nd Nd5 1.0 0.4999999999999999 0.0 0.85948036 1.0000\n Nd Nd6 1.0 5.388830603999004e-17 0.8594803600000003 0.4999999999999998 1.0000\n Nd Nd7 1.0 0.8594803600000005 0.49999999999999994 0.0 1.0000\n Nd Nd8 1.0 0.14051963999999997 0.14051964000000006 0.14051963999999997 1.0000\n Sb Sb1 1.0 0.75 0.8749999999999999 0.12499999999999996 1.0000\n Sb Sb2 1.0 0.625 0.375 0.24999999999999992 1.0000\n Sb Sb3 1.0 0.8750000000000002 0.1249999999999998 0.7499999999999998 1.0000\n Sb Sb4 1.0 0.12499999999999979 0.75 0.8749999999999997 1.0000\n Sb Sb5 1.0 0.37499999999999994 0.24999999999999994 0.6249999999999999 1.0000\n Sb Sb6 1.0 0.25000000000000006 0.6250000000000002 0.3749999999999999 1.0000\n Ta Ta1 1.0 0.7100396686000001 0.7894146686 0.3131646685999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ee5ceab4-bf09-4a2f-adea-25c522255b2b", "mp_id": "mp-1208318", "action_prompt": "Insert a Rf atom in the line between atoms at indices 1 and 15, and the inserted atom must be 3.52 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Si4Pt8\n_chemical_formula_sum \"Tb4 Si4 Pt8\"\n_cell_length_a 5.53302783\n_cell_length_b 6.91622294\n_cell_length_c 7.32087111\n_cell_angle_alpha 89.99976744\n_cell_angle_beta 89.9994296\n_cell_angle_gamma 89.9999684\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.13790836 0.74999602 0.52643654 1.0000\n Tb Tb2 1.0 0.86209504 0.25000351 0.47357486 1.0000\n Tb Tb3 1.0 0.63791588 0.25000231 0.97356113 1.0000\n Tb Tb4 1.0 0.36208406 0.7499967500000002 0.02642705 1.0000\n Si Si1 1.0 0.86276468 0.74999898 0.8778104400000001 1.0000\n Si Si2 1.0 0.1372363 0.25000423 0.12218473 1.0000\n Si Si3 1.0 0.3627632 0.25000092 0.62219366 1.0000\n Si Si4 1.0 0.63723352 0.74999803 0.37781206000000006 1.0000\n Pt Pt1 1.0 0.59102699 0.55108689 0.68021027 1.0000\n Pt Pt2 1.0 0.40897638 0.44891133 0.319791 1.0000\n Pt Pt3 1.0 0.09101672 0.44890588 0.81979483 1.0000\n Pt Pt4 1.0 0.40897599 0.05108582 0.31978899 1.0000\n Pt Pt5 1.0 0.9089728900000003 0.55108783 0.18019863 1.0000\n Pt Pt6 1.0 0.59102594 0.94891469 0.68021055 1.0000\n Pt Pt7 1.0 0.9089793300000001 0.9489257100000001 0.18020519 1.0000\n Pt Pt8 1.0 0.0910247 0.05108209000000002 0.81979806 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Si4Pt8Rf\n_chemical_formula_sum \"Tb4 Si4 Pt8 Rf1\"\n_cell_length_a 5.53302783\n_cell_length_b 6.91622294\n_cell_length_c 7.32087111\n_cell_angle_alpha 89.99976744\n_cell_angle_beta 89.9994296\n_cell_angle_gamma 89.9999684\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.13790836 0.74999602 0.52643654 1.0000\n Tb Tb2 1.0 0.86209504 0.25000351 0.47357486 1.0000\n Tb Tb3 1.0 0.63791588 0.25000231 0.97356113 1.0000\n Tb Tb4 1.0 0.36208406 0.7499967500000002 0.02642705 1.0000\n Si Si1 1.0 0.86276468 0.74999898 0.8778104400000001 1.0000\n Si Si2 1.0 0.1372363 0.25000423 0.12218473 1.0000\n Si Si3 1.0 0.3627632 0.25000092 0.62219366 1.0000\n Si Si4 1.0 0.63723352 0.74999803 0.37781206000000006 1.0000\n Pt Pt1 1.0 0.59102699 0.55108689 0.68021027 1.0000\n Pt Pt2 1.0 0.40897638 0.44891133 0.319791 1.0000\n Pt Pt3 1.0 0.09101672 0.44890588 0.81979483 1.0000\n Pt Pt4 1.0 0.40897599 0.05108582 0.31978899 1.0000\n Pt Pt5 1.0 0.9089728900000003 0.55108783 0.18019863 1.0000\n Pt Pt6 1.0 0.59102594 0.94891469 0.68021055 1.0000\n Pt Pt7 1.0 0.9089793300000001 0.9489257100000001 0.18020519 1.0000\n Pt Pt8 1.0 0.0910247 0.05108209000000002 0.81979806 1.0000\n Rf Rf1 1.0 0.33545399778 0.11414018013999999 0.7100453056 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1957e756-689b-4296-83ea-a643143d5702", "mp_id": "mp-10834", "action_prompt": "Insert a As atom in the line between atoms at indices 8 and 10, and the inserted atom must be 1.17 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Nd4Cu2S8\n_chemical_formula_sum \"Rb2 Nd4 Cu2 S8\"\n_cell_length_a 7.34774261\n_cell_length_b 7.34774261\n_cell_length_c 14.03353693\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.70587414\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.10562678999999965 0.8943732099999997 0.25 1.0000\n Rb Rb2 1.0 0.89437321 0.10562678999999996 0.7500000000000001 1.0000\n Nd Nd1 1.0 0.63461824 0.36538176 0.93863587 1.0000\n Nd Nd2 1.0 0.36538176 0.63461824 0.43863587 1.0000\n Nd Nd3 1.0 0.63461824 0.36538176 0.56136413 1.0000\n Nd Nd4 1.0 0.36538176 0.63461824 0.06136413000000002 1.0000\n Cu Cu1 1.0 0.1648694400000002 0.83513056 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.8351305600000003 0.16486944 0.25 1.0000\n S S1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S2 1.0 0.0 0.0 0.0 1.0000\n S S3 1.0 0.4239263799999997 0.5760736199999996 0.25 1.0000\n S S4 1.0 0.5760736199999998 0.4239263799999998 0.7500000000000001 1.0000\n S S5 1.0 0.7396465700000002 0.26035342999999994 0.38630599 1.0000\n S S6 1.0 0.2603534299999996 0.7396465699999997 0.88630599 1.0000\n S S7 1.0 0.2603534299999996 0.7396465699999997 0.61369401 1.0000\n S S8 1.0 0.7396465700000002 0.26035342999999994 0.11369401 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Nd4Cu2S8As\n_chemical_formula_sum \"Rb2 Nd4 Cu2 S8 As1\"\n_cell_length_a 7.34774261\n_cell_length_b 7.34774261\n_cell_length_c 14.03353693\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.70587414\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.10562678999999965 0.8943732099999997 0.25 1.0000\n Rb Rb2 1.0 0.89437321 0.10562678999999996 0.7500000000000001 1.0000\n Nd Nd1 1.0 0.63461824 0.36538176 0.93863587 1.0000\n Nd Nd2 1.0 0.36538176 0.63461824 0.43863587 1.0000\n Nd Nd3 1.0 0.63461824 0.36538176 0.56136413 1.0000\n Nd Nd4 1.0 0.36538176 0.63461824 0.06136413000000002 1.0000\n Cu Cu1 1.0 0.1648694400000002 0.83513056 0.7500000000000001 1.0000\n Cu Cu2 1.0 0.8351305600000003 0.16486944 0.25 1.0000\n S S1 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S2 1.0 0.0 0.0 0.0 1.0000\n S S3 1.0 0.4239263799999997 0.5760736199999996 0.25 1.0000\n S S4 1.0 0.5760736199999998 0.4239263799999998 0.7500000000000001 1.0000\n S S5 1.0 0.7396465700000002 0.26035342999999994 0.38630599 1.0000\n S S6 1.0 0.2603534299999996 0.7396465699999997 0.88630599 1.0000\n S S7 1.0 0.2603534299999996 0.7396465699999997 0.61369401 1.0000\n S S8 1.0 0.7396465700000002 0.26035342999999994 0.11369401 1.0000\n As As1 1.0 0.11827546001999995 0.16072453997999991 0.4302499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "132f5e1a-bbc7-4eae-b7a2-0b2b4bc96705", "mp_id": "mp-540267", "action_prompt": "Insert a Lu atom in the line between atoms at indices 4 and 18, and the inserted atom must be 2.27 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2P4O14\n_chemical_formula_sum \"Cr2 P4 O14\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2P4O14Lu\n_chemical_formula_sum \"Cr2 P4 O14 Lu1\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n Lu Lu1 1.0 0.478414176 0.636162472 0.23197056000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "008c9a9a-bb8b-4227-a923-4d178f7c88a1", "mp_id": "mp-757177", "action_prompt": "Insert a Er atom in the line between atoms at indices 19 and 1, and the inserted atom must be 1.48 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Cu2S8\n_chemical_formula_sum \"Li12 Cu2 S8\"\n_cell_length_a 7.990974\n_cell_length_b 7.990974\n_cell_length_c 5.678244\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.276648 0.276648 0.49999999999999994 1.0000\n Li Li2 1.0 0.723352 0.276648 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.49999999999999994 0.4537130000000001 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.9537130000000003 1.0000\n Li Li5 1.0 0.276648 0.723352 0.49999999999999994 1.0000\n Li Li6 1.0 0.723352 0.723352 0.49999999999999994 1.0000\n Li Li7 1.0 0.776648 0.776648 0.0 1.0000\n Li Li8 1.0 0.223352 0.776648 0.0 1.0000\n Li Li9 1.0 0.49999999999999994 0.0 0.046287000000000016 1.0000\n Li Li10 1.0 0.49999999999999994 0.0 0.546287 1.0000\n Li Li11 1.0 0.776648 0.223352 0.0 1.0000\n Li Li12 1.0 0.223352 0.223352 0.0 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.0 0.255215 0.703454 1.0000\n S S2 1.0 0.7552149999999996 0.49999999999999994 0.20345400000000005 1.0000\n S S3 1.0 0.244785 0.49999999999999994 0.20345400000000005 1.0000\n S S4 1.0 0.0 0.744785 0.703454 1.0000\n S S5 1.0 0.49999999999999994 0.7552149999999996 0.796546 1.0000\n S S6 1.0 0.744785 0.0 0.296546 1.0000\n S S7 1.0 0.255215 0.0 0.296546 1.0000\n S S8 1.0 0.49999999999999994 0.244785 0.796546 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Cu2S8Er\n_chemical_formula_sum \"Li12 Cu2 S8 Er1\"\n_cell_length_a 7.990974\n_cell_length_b 7.990974\n_cell_length_c 5.678244\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.276648 0.276648 0.49999999999999994 1.0000\n Li Li2 1.0 0.723352 0.276648 0.49999999999999994 1.0000\n Li Li3 1.0 0.0 0.49999999999999994 0.4537130000000001 1.0000\n Li Li4 1.0 0.0 0.49999999999999994 0.9537130000000003 1.0000\n Li Li5 1.0 0.276648 0.723352 0.49999999999999994 1.0000\n Li Li6 1.0 0.723352 0.723352 0.49999999999999994 1.0000\n Li Li7 1.0 0.776648 0.776648 0.0 1.0000\n Li Li8 1.0 0.223352 0.776648 0.0 1.0000\n Li Li9 1.0 0.49999999999999994 0.0 0.046287000000000016 1.0000\n Li Li10 1.0 0.49999999999999994 0.0 0.546287 1.0000\n Li Li11 1.0 0.776648 0.223352 0.0 1.0000\n Li Li12 1.0 0.223352 0.223352 0.0 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.0 0.255215 0.703454 1.0000\n S S2 1.0 0.7552149999999996 0.49999999999999994 0.20345400000000005 1.0000\n S S3 1.0 0.244785 0.49999999999999994 0.20345400000000005 1.0000\n S S4 1.0 0.0 0.744785 0.703454 1.0000\n S S5 1.0 0.49999999999999994 0.7552149999999996 0.796546 1.0000\n S S6 1.0 0.744785 0.0 0.296546 1.0000\n S S7 1.0 0.255215 0.0 0.296546 1.0000\n S S8 1.0 0.49999999999999994 0.244785 0.796546 1.0000\n Er Er1 1.0 0.7321180970000001 0.163498968 0.41678731399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "185e8c5e-fc40-473d-ad21-c21e12424081", "mp_id": "mp-1194136", "action_prompt": "Insert a Ds atom in the line between atoms at indices 27 and 13, and the inserted atom must be 0.52 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6Ga16Co7\n_chemical_formula_sum \"Ti6 Ga16 Co7\"\n_cell_length_a 8.35454299\n_cell_length_b 8.35454299\n_cell_length_c 8.35454299\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.693455 0.693455 0.3065450000000001 1.0000\n Ti Ti2 1.0 0.30654499999999996 0.693455 0.3065450000000001 1.0000\n Ti Ti3 1.0 0.693455 0.30654499999999996 0.3065450000000001 1.0000\n Ti Ti4 1.0 0.30654500000000007 0.306545 0.693455 1.0000\n Ti Ti5 1.0 0.6934550000000002 0.306545 0.693455 1.0000\n Ti Ti6 1.0 0.30654500000000007 0.693455 0.693455 1.0000\n Ga Ga1 1.0 0.878776 0.878776 0.363673 1.0000\n Ga Ga2 1.0 0.878776 0.363673 0.8787760000000001 1.0000\n Ga Ga3 1.0 0.36367299999999997 0.8787760000000001 0.8787760000000001 1.0000\n Ga Ga4 1.0 0.878776 0.8787760000000001 0.8787760000000001 1.0000\n Ga Ga5 1.0 0.12122399999999996 0.12122400000000001 0.636327 1.0000\n Ga Ga6 1.0 0.12122400000000007 0.636327 0.121224 1.0000\n Ga Ga7 1.0 0.636327 0.121224 0.121224 1.0000\n Ga Ga8 1.0 0.12122400000000001 0.121224 0.121224 1.0000\n Ga Ga9 1.0 0.654232 0.654232 0.037303 1.0000\n Ga Ga10 1.0 0.654232 0.03730299999999997 0.6542320000000001 1.0000\n Ga Ga11 1.0 0.037302999999999906 0.654232 0.6542320000000001 1.0000\n Ga Ga12 1.0 0.654232 0.654232 0.6542320000000001 1.0000\n Ga Ga13 1.0 0.3457679999999999 0.3457679999999998 0.9626970000000004 1.0000\n Ga Ga14 1.0 0.345768 0.9626969999999999 0.3457680000000001 1.0000\n Ga Ga15 1.0 0.9626969999999999 0.345768 0.3457680000000001 1.0000\n Ga Ga16 1.0 0.345768 0.345768 0.3457680000000001 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Co Co4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Co Co5 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co6 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co7 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6Ga16Co7Ds\n_chemical_formula_sum \"Ti6 Ga16 Co7 Ds1\"\n_cell_length_a 8.35454299\n_cell_length_b 8.35454299\n_cell_length_c 8.35454299\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.693455 0.693455 0.3065450000000001 1.0000\n Ti Ti2 1.0 0.30654499999999996 0.693455 0.3065450000000001 1.0000\n Ti Ti3 1.0 0.693455 0.30654499999999996 0.3065450000000001 1.0000\n Ti Ti4 1.0 0.30654500000000007 0.306545 0.693455 1.0000\n Ti Ti5 1.0 0.6934550000000002 0.306545 0.693455 1.0000\n Ti Ti6 1.0 0.30654500000000007 0.693455 0.693455 1.0000\n Ga Ga1 1.0 0.878776 0.878776 0.363673 1.0000\n Ga Ga2 1.0 0.878776 0.363673 0.8787760000000001 1.0000\n Ga Ga3 1.0 0.36367299999999997 0.8787760000000001 0.8787760000000001 1.0000\n Ga Ga4 1.0 0.878776 0.8787760000000001 0.8787760000000001 1.0000\n Ga Ga5 1.0 0.12122399999999996 0.12122400000000001 0.636327 1.0000\n Ga Ga6 1.0 0.12122400000000007 0.636327 0.121224 1.0000\n Ga Ga7 1.0 0.636327 0.121224 0.121224 1.0000\n Ga Ga8 1.0 0.12122400000000001 0.121224 0.121224 1.0000\n Ga Ga9 1.0 0.654232 0.654232 0.037303 1.0000\n Ga Ga10 1.0 0.654232 0.03730299999999997 0.6542320000000001 1.0000\n Ga Ga11 1.0 0.037302999999999906 0.654232 0.6542320000000001 1.0000\n Ga Ga12 1.0 0.654232 0.654232 0.6542320000000001 1.0000\n Ga Ga13 1.0 0.3457679999999999 0.3457679999999998 0.9626970000000004 1.0000\n Ga Ga14 1.0 0.345768 0.9626969999999999 0.3457680000000001 1.0000\n Ga Ga15 1.0 0.9626969999999999 0.345768 0.3457680000000001 1.0000\n Ga Ga16 1.0 0.345768 0.345768 0.3457680000000001 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Co Co3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Co Co4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Co Co5 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co6 1.0 0.0 0.49999999999999994 0.0 1.0000\n Co Co7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ds Ds1 1.0 0.02460847199999993 0.423108472 0.024608472000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36b79673-c99d-49cf-940e-624115572252", "mp_id": "mp-1042875", "action_prompt": "Insert a Os atom in the line between atoms at indices 22 and 5, and the inserted atom must be 4.16 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4As8O28\n_chemical_formula_sum \"Mn4 As8 O28\"\n_cell_length_a 9.313185\n_cell_length_b 6.942376\n_cell_length_c 9.63071261\n_cell_angle_alpha 74.29205336\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.933875 0.20043200000000008 0.697368 1.0000\n Mn Mn2 1.0 0.43387499999999996 0.7995680000000004 0.802632 1.0000\n Mn Mn3 1.0 0.066125 0.7995680000000003 0.302632 1.0000\n Mn Mn4 1.0 0.566125 0.20043199999999997 0.197368 1.0000\n As As1 1.0 0.748664 0.5898090000000001 0.750712 1.0000\n As As2 1.0 0.24866399999999997 0.4101910000000001 0.749288 1.0000\n As As3 1.0 0.251336 0.4101910000000001 0.249288 1.0000\n As As4 1.0 0.751336 0.5898090000000001 0.250712 1.0000\n As As5 1.0 0.704381 0.968824 0.963966 1.0000\n As As6 1.0 0.204381 0.031176000000000023 0.536034 1.0000\n As As7 1.0 0.295619 0.031176000000000006 0.036034 1.0000\n As As8 1.0 0.795619 0.968824 0.46396600000000005 1.0000\n O O1 1.0 0.685934 0.16132700000000005 0.039838 1.0000\n O O2 1.0 0.185934 0.8386730000000001 0.460162 1.0000\n O O3 1.0 0.314066 0.8386730000000002 0.960162 1.0000\n O O4 1.0 0.814066 0.16132700000000005 0.539838 1.0000\n O O5 1.0 0.566026 0.6223110000000001 0.743318 1.0000\n O O6 1.0 0.066026 0.3776890000000002 0.756682 1.0000\n O O7 1.0 0.43397399999999997 0.377689 0.256682 1.0000\n O O8 1.0 0.933974 0.6223110000000001 0.24331800000000003 1.0000\n O O9 1.0 0.838262 0.626915 0.8974279999999999 1.0000\n O O10 1.0 0.338262 0.37308500000000006 0.602572 1.0000\n O O11 1.0 0.161738 0.373085 0.102572 1.0000\n O O12 1.0 0.661738 0.626915 0.397428 1.0000\n O O13 1.0 0.83913 0.7464 0.598566 1.0000\n O O14 1.0 0.33913 0.25360000000000005 0.901434 1.0000\n O O15 1.0 0.16087 0.2536000000000001 0.401434 1.0000\n O O16 1.0 0.66087 0.7464 0.098566 1.0000\n O O17 1.0 0.9190809999999999 0.972223 0.331512 1.0000\n O O18 1.0 0.419081 0.027777000000000007 0.168488 1.0000\n O O19 1.0 0.080919 0.027777 0.668488 1.0000\n O O20 1.0 0.580919 0.9722230000000001 0.8315120000000001 1.0000\n O O21 1.0 0.726973 0.353781 0.233962 1.0000\n O O22 1.0 0.22697299999999998 0.646219 0.266038 1.0000\n O O23 1.0 0.273027 0.646219 0.766038 1.0000\n O O24 1.0 0.773027 0.35378099999999996 0.733962 1.0000\n O O25 1.0 0.627814 0.9665780000000003 0.387921 1.0000\n O O26 1.0 0.127814 0.03342200000000001 0.11207900000000001 1.0000\n O O27 1.0 0.372186 0.033422000000000035 0.612079 1.0000\n O O28 1.0 0.8721860000000001 0.9665780000000003 0.887921 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4As8O28Os\n_chemical_formula_sum \"Mn4 As8 O28 Os1\"\n_cell_length_a 9.313185\n_cell_length_b 6.942376\n_cell_length_c 9.63071261\n_cell_angle_alpha 74.29205336\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.933875 0.20043200000000008 0.697368 1.0000\n Mn Mn2 1.0 0.43387499999999996 0.7995680000000004 0.802632 1.0000\n Mn Mn3 1.0 0.066125 0.7995680000000003 0.302632 1.0000\n Mn Mn4 1.0 0.566125 0.20043199999999997 0.197368 1.0000\n As As1 1.0 0.748664 0.5898090000000001 0.750712 1.0000\n As As2 1.0 0.24866399999999997 0.4101910000000001 0.749288 1.0000\n As As3 1.0 0.251336 0.4101910000000001 0.249288 1.0000\n As As4 1.0 0.751336 0.5898090000000001 0.250712 1.0000\n As As5 1.0 0.704381 0.968824 0.963966 1.0000\n As As6 1.0 0.204381 0.031176000000000023 0.536034 1.0000\n As As7 1.0 0.295619 0.031176000000000006 0.036034 1.0000\n As As8 1.0 0.795619 0.968824 0.46396600000000005 1.0000\n O O1 1.0 0.685934 0.16132700000000005 0.039838 1.0000\n O O2 1.0 0.185934 0.8386730000000001 0.460162 1.0000\n O O3 1.0 0.314066 0.8386730000000002 0.960162 1.0000\n O O4 1.0 0.814066 0.16132700000000005 0.539838 1.0000\n O O5 1.0 0.566026 0.6223110000000001 0.743318 1.0000\n O O6 1.0 0.066026 0.3776890000000002 0.756682 1.0000\n O O7 1.0 0.43397399999999997 0.377689 0.256682 1.0000\n O O8 1.0 0.933974 0.6223110000000001 0.24331800000000003 1.0000\n O O9 1.0 0.838262 0.626915 0.8974279999999999 1.0000\n O O10 1.0 0.338262 0.37308500000000006 0.602572 1.0000\n O O11 1.0 0.161738 0.373085 0.102572 1.0000\n O O12 1.0 0.661738 0.626915 0.397428 1.0000\n O O13 1.0 0.83913 0.7464 0.598566 1.0000\n O O14 1.0 0.33913 0.25360000000000005 0.901434 1.0000\n O O15 1.0 0.16087 0.2536000000000001 0.401434 1.0000\n O O16 1.0 0.66087 0.7464 0.098566 1.0000\n O O17 1.0 0.9190809999999999 0.972223 0.331512 1.0000\n O O18 1.0 0.419081 0.027777000000000007 0.168488 1.0000\n O O19 1.0 0.080919 0.027777 0.668488 1.0000\n O O20 1.0 0.580919 0.9722230000000001 0.8315120000000001 1.0000\n O O21 1.0 0.726973 0.353781 0.233962 1.0000\n O O22 1.0 0.22697299999999998 0.646219 0.266038 1.0000\n O O23 1.0 0.273027 0.646219 0.766038 1.0000\n O O24 1.0 0.773027 0.35378099999999996 0.733962 1.0000\n O O25 1.0 0.627814 0.9665780000000003 0.387921 1.0000\n O O26 1.0 0.127814 0.03342200000000001 0.11207900000000001 1.0000\n O O27 1.0 0.372186 0.033422000000000035 0.612079 1.0000\n O O28 1.0 0.8721860000000001 0.9665780000000003 0.887921 1.0000\n Os Os1 1.0 0.218587604 0.39735232400000015 0.525524264 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0682ea6-fac6-46db-a720-1454a102ed6c", "mp_id": "mp-20268", "action_prompt": "Insert a H atom in the line between atoms at indices 7 and 5, and the inserted atom must be 2.49 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4\n_chemical_formula_sum \"Ti4 Ge4 Pd4\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4H\n_chemical_formula_sum \"Ti4 Ge4 Pd4 H1\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n H H1 1.0 0.4469999560599998 0.5515177399200001 0.47364973372000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "427666bd-385a-4a5a-b65d-5df11a2b9729", "mp_id": "mp-1175472", "action_prompt": "Insert a W atom in the line between atoms at indices 24 and 1, and the inserted atom must be 0.62 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Co7O16\n_chemical_formula_sum \"Li9 Co7 O16\"\n_cell_length_a 2.929473\n_cell_length_b 10.104921899999999\n_cell_length_c 10.657468350000002\n_cell_angle_alpha 113.67183449\n_cell_angle_beta 96.31317624\n_cell_angle_gamma 91.00675862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.125806 0.68606 0.24878 1.0000\n Li Li2 1.0 0.882394 0.816617 0.758769 1.0000\n Li Li3 1.0 0.616027 0.936033 0.247133 1.0000\n Li Li4 1.0 0.636919 0.43478100000000003 0.2528 1.0000\n Li Li5 1.0 0.363081 0.565219 0.7472 1.0000\n Li Li6 1.0 0.117606 0.183383 0.241231 1.0000\n Li Li7 1.0 0.8741939999999998 0.31394000000000005 0.75122 1.0000\n Li Li8 1.0 0.3839729999999999 0.06396699999999994 0.7528669999999998 1.0000\n Li Li9 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.997887 0.763976 0.0031719999999999995 1.0000\n Co Co2 1.0 0.0021129999999999513 0.23602399999999996 0.996828 1.0000\n Co Co3 1.0 0.758376 0.8724050000000001 0.497852 1.0000\n Co Co4 1.0 0.241624 0.127595 0.502148 1.0000\n Co Co5 1.0 0.7447199999999999 0.37744199999999994 0.503998 1.0000\n Co Co6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co7 1.0 0.25528 0.622558 0.496002 1.0000\n O O1 1.0 0.570271 0.700151 0.10935599999999998 1.0000\n O O2 1.0 0.334875 0.8372540000000002 0.61317 1.0000\n O O3 1.0 0.05973100000000001 0.950311 0.12066199999999999 1.0000\n O O4 1.0 0.035661 0.46588000000000007 0.10126 1.0000\n O O5 1.0 0.808229 0.587815 0.615117 1.0000\n O O6 1.0 0.572547 0.22632000000000002 0.117968 1.0000\n O O7 1.0 0.296767 0.344724 0.619755 1.0000\n O O8 1.0 0.8181419999999999 0.09317499999999994 0.614554 1.0000\n O O9 1.0 0.7032329999999999 0.6552759999999999 0.380245 1.0000\n O O10 1.0 0.42745299999999997 0.77368 0.882032 1.0000\n O O11 1.0 0.181858 0.9068250000000001 0.38544599999999996 1.0000\n O O12 1.0 0.191771 0.4121850000000001 0.384883 1.0000\n O O13 1.0 0.9643389999999996 0.5341199999999999 0.8987399999999999 1.0000\n O O14 1.0 0.665125 0.162746 0.38683 1.0000\n O O15 1.0 0.42972899999999997 0.299849 0.8906439999999999 1.0000\n O O16 1.0 0.9402689999999999 0.04968899999999996 0.8793379999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Co7O16W\n_chemical_formula_sum \"Li9 Co7 O16 W1\"\n_cell_length_a 2.929473\n_cell_length_b 10.104921899999999\n_cell_length_c 10.657468350000002\n_cell_angle_alpha 113.67183449\n_cell_angle_beta 96.31317624\n_cell_angle_gamma 91.00675862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.125806 0.68606 0.24878 1.0000\n Li Li2 1.0 0.882394 0.816617 0.758769 1.0000\n Li Li3 1.0 0.616027 0.936033 0.247133 1.0000\n Li Li4 1.0 0.636919 0.43478100000000003 0.2528 1.0000\n Li Li5 1.0 0.363081 0.565219 0.7472 1.0000\n Li Li6 1.0 0.117606 0.183383 0.241231 1.0000\n Li Li7 1.0 0.8741939999999998 0.31394000000000005 0.75122 1.0000\n Li Li8 1.0 0.3839729999999999 0.06396699999999994 0.7528669999999998 1.0000\n Li Li9 1.0 0.4999999999999999 0.0 0.0 1.0000\n Co Co1 1.0 0.997887 0.763976 0.0031719999999999995 1.0000\n Co Co2 1.0 0.0021129999999999513 0.23602399999999996 0.996828 1.0000\n Co Co3 1.0 0.758376 0.8724050000000001 0.497852 1.0000\n Co Co4 1.0 0.241624 0.127595 0.502148 1.0000\n Co Co5 1.0 0.7447199999999999 0.37744199999999994 0.503998 1.0000\n Co Co6 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Co Co7 1.0 0.25528 0.622558 0.496002 1.0000\n O O1 1.0 0.570271 0.700151 0.10935599999999998 1.0000\n O O2 1.0 0.334875 0.8372540000000002 0.61317 1.0000\n O O3 1.0 0.05973100000000001 0.950311 0.12066199999999999 1.0000\n O O4 1.0 0.035661 0.46588000000000007 0.10126 1.0000\n O O5 1.0 0.808229 0.587815 0.615117 1.0000\n O O6 1.0 0.572547 0.22632000000000002 0.117968 1.0000\n O O7 1.0 0.296767 0.344724 0.619755 1.0000\n O O8 1.0 0.8181419999999999 0.09317499999999994 0.614554 1.0000\n O O9 1.0 0.7032329999999999 0.6552759999999999 0.380245 1.0000\n O O10 1.0 0.42745299999999997 0.77368 0.882032 1.0000\n O O11 1.0 0.181858 0.9068250000000001 0.38544599999999996 1.0000\n O O12 1.0 0.191771 0.4121850000000001 0.384883 1.0000\n O O13 1.0 0.9643389999999996 0.5341199999999999 0.8987399999999999 1.0000\n O O14 1.0 0.665125 0.162746 0.38683 1.0000\n O O15 1.0 0.42972899999999997 0.299849 0.8906439999999999 1.0000\n O O16 1.0 0.9402689999999999 0.04968899999999996 0.8793379999999998 1.0000\n W W1 1.0 0.7336903699999999 0.6827039699999998 0.44459408 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b962de5-c3da-4bbd-9de2-da9c769b8a21", "mp_id": "mp-756744", "action_prompt": "Insert a Ce atom in the line between atoms at indices 10 and 6, and the inserted atom must be 1.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co6B6O18\n_chemical_formula_sum \"Li6 Co6 B6 O18\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co6B6O18Ce\n_chemical_formula_sum \"Li6 Co6 B6 O18 Ce1\"\n_cell_length_a 3.08925308\n_cell_length_b 8.152493599999998\n_cell_length_c 14.140741810000002\n_cell_angle_alpha 89.99996666\n_cell_angle_beta 90.08398567\n_cell_angle_gamma 90.04659107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500011 0.630014 0.349057 1.0000\n Li Li2 1.0 0.50003 0.131187 0.848642 1.0000\n Li Li3 1.0 0.500085 0.160814 0.141236 1.0000\n Li Li4 1.0 0.49990600000000013 0.662015 0.639931 1.0000\n Li Li5 1.0 0.500006 0.707989 0.009696999999999999 1.0000\n Li Li6 1.0 0.500212 0.208438 0.510533 1.0000\n Co Co1 1.0 0.0010689999999999999 0.867032 0.491399 1.0000\n Co Co2 1.0 0.99758 0.825085 0.186486 1.0000\n Co Co3 1.0 0.999095 0.8077779999999997 0.818863 1.0000\n Co Co4 1.0 0.001089 0.367103 0.994185 1.0000\n Co Co5 1.0 0.997819 0.329054 0.687683 1.0000\n Co Co6 1.0 0.9997040000000004 0.308453 0.3198879999999999 1.0000\n B B1 1.0 0.500273 0.499927 0.166651 1.0000\n B B2 1.0 0.500669 0.999676 0.666358 1.0000\n B B3 1.0 0.00027499999999999985 0.9999789999999998 4.4999999999999996e-05 1.0000\n B B4 1.0 0.000196 0.4991999999999999 0.500677 1.0000\n B B5 1.0 0.499447 0.49961099999999997 0.833668 1.0000\n B B6 1.0 0.50011 0.000712 0.333345 1.0000\n O O1 1.0 0.00010799999999999884 0.5091489999999996 0.401854 1.0000\n O O2 1.0 0.0003549999999999992 0.007859 0.901847 1.0000\n O O3 1.0 0.9994010000000001 0.143541 0.053275 1.0000\n O O4 1.0 0.9991140000000001 0.642206 0.554159 1.0000\n O O5 1.0 0.0010439999999999994 0.8484309999999997 0.045304 1.0000\n O O6 1.0 0.00136 0.347008 0.544444 1.0000\n O O7 1.0 0.5001140000000001 0.361831 0.223934 1.0000\n O O8 1.0 0.500455 0.8616029999999997 0.7240519999999999 1.0000\n O O9 1.0 0.50102 0.655027 0.207092 1.0000\n O O10 1.0 0.5022 0.154388 0.707202 1.0000\n O O11 1.0 0.49955100000000013 0.483348 0.068996 1.0000\n O O12 1.0 0.4990500000000001 0.982885 0.568867 1.0000\n O O13 1.0 0.500057 0.361299 0.891273 1.0000\n O O14 1.0 0.5005370000000001 0.861769 0.391386 1.0000\n O O15 1.0 0.49998900000000013 0.655548 0.8734569999999998 1.0000\n O O16 1.0 0.4996730000000001 0.15609599999999993 0.373613 1.0000\n O O17 1.0 0.4981440000000001 0.481788 0.735347 1.0000\n O O18 1.0 0.500253 0.982159 0.235552 1.0000\n Ce Ce1 1.0 0.6698882500000001 0.506048762 0.623105564 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d1839717-f2a5-4a7b-b3b3-a871c0251803", "mp_id": "mp-694554", "action_prompt": "Insert a Cu atom in the line between atoms at indices 28 and 26, and the inserted atom must be 6.94 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6P8O28\n_chemical_formula_sum \"Mn6 P8 O28\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6P8O28Cu\n_chemical_formula_sum \"Mn6 P8 O28 Cu1\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n Cu Cu1 1.0 0.7937483955199999 0.7778411110400001 0.40549044992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0568adde-3fa9-47ef-b7ec-53cad3913901", "mp_id": "mp-555962", "action_prompt": "Insert a Tb atom in the line between atoms at indices 34 and 10, and the inserted atom must be 2.81 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mo4As4O24\n_chemical_formula_sum \"Li4 Mo4 As4 O24\"\n_cell_length_a 8.706939\n_cell_length_b 5.233513\n_cell_length_c 10.498664750000001\n_cell_angle_alpha 84.81432494\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.906182 0.311037 0.10294099999999999 1.0000\n Li Li2 1.0 0.735544 0.96558 0.390157 1.0000\n Li Li3 1.0 0.406182 0.6889629999999999 0.8970590000000002 1.0000\n Li Li4 1.0 0.235544 0.034420000000000055 0.609843 1.0000\n Mo Mo1 1.0 0.580853 0.11784800000000004 0.664259 1.0000\n Mo Mo2 1.0 0.567418 0.676993 0.156641 1.0000\n Mo Mo3 1.0 0.067418 0.32300700000000004 0.8433589999999999 1.0000\n Mo Mo4 1.0 0.080853 0.882152 0.335741 1.0000\n As As1 1.0 0.30196 0.157997 0.10622600000000001 1.0000\n As As2 1.0 0.9256469999999999 0.37825 0.535934 1.0000\n As As3 1.0 0.80196 0.8420030000000002 0.893774 1.0000\n As As4 1.0 0.42564699999999983 0.62175 0.464066 1.0000\n O O1 1.0 0.428593 0.932377 0.733502 1.0000\n O O2 1.0 0.112455 0.042817999999999995 0.773485 1.0000\n O O3 1.0 0.934515 0.6078760000000001 0.931084 1.0000\n O O4 1.0 0.434515 0.392124 0.068916 1.0000\n O O5 1.0 0.8659059999999998 0.12872200000000003 0.9384579999999999 1.0000\n O O6 1.0 0.4229439999999998 0.322482 0.550591 1.0000\n O O7 1.0 0.067673 0.178627 0.494505 1.0000\n O O8 1.0 0.922944 0.677518 0.449409 1.0000\n O O9 1.0 0.7461049999999997 0.243962 0.516852 1.0000\n O O10 1.0 0.36590599999999995 0.871278 0.06154199999999999 1.0000\n O O11 1.0 0.9285929999999999 0.067623 0.266498 1.0000\n O O12 1.0 0.44604399999999983 0.54097 0.308593 1.0000\n O O13 1.0 0.567673 0.821373 0.505495 1.0000\n O O14 1.0 0.127462 0.227191 0.031271 1.0000\n O O15 1.0 0.627462 0.772809 0.968729 1.0000\n O O16 1.0 0.7365609999999999 0.501293 0.179245 1.0000\n O O17 1.0 0.6058149999999999 0.3511830000000001 0.766869 1.0000\n O O18 1.0 0.236561 0.498707 0.820755 1.0000\n O O19 1.0 0.251723 0.10888199999999999 0.267597 1.0000\n O O20 1.0 0.612455 0.957182 0.22651499999999997 1.0000\n O O21 1.0 0.946044 0.45903 0.691407 1.0000\n O O22 1.0 0.751723 0.8911179999999999 0.732403 1.0000\n O O23 1.0 0.24610499999999996 0.7560379999999999 0.48314799999999997 1.0000\n O O24 1.0 0.10581499999999998 0.648817 0.233131 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mo4As4O24Tb\n_chemical_formula_sum \"Li4 Mo4 As4 O24 Tb1\"\n_cell_length_a 8.706939\n_cell_length_b 5.233513\n_cell_length_c 10.498664750000001\n_cell_angle_alpha 84.81432494\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.906182 0.311037 0.10294099999999999 1.0000\n Li Li2 1.0 0.735544 0.96558 0.390157 1.0000\n Li Li3 1.0 0.406182 0.6889629999999999 0.8970590000000002 1.0000\n Li Li4 1.0 0.235544 0.034420000000000055 0.609843 1.0000\n Mo Mo1 1.0 0.580853 0.11784800000000004 0.664259 1.0000\n Mo Mo2 1.0 0.567418 0.676993 0.156641 1.0000\n Mo Mo3 1.0 0.067418 0.32300700000000004 0.8433589999999999 1.0000\n Mo Mo4 1.0 0.080853 0.882152 0.335741 1.0000\n As As1 1.0 0.30196 0.157997 0.10622600000000001 1.0000\n As As2 1.0 0.9256469999999999 0.37825 0.535934 1.0000\n As As3 1.0 0.80196 0.8420030000000002 0.893774 1.0000\n As As4 1.0 0.42564699999999983 0.62175 0.464066 1.0000\n O O1 1.0 0.428593 0.932377 0.733502 1.0000\n O O2 1.0 0.112455 0.042817999999999995 0.773485 1.0000\n O O3 1.0 0.934515 0.6078760000000001 0.931084 1.0000\n O O4 1.0 0.434515 0.392124 0.068916 1.0000\n O O5 1.0 0.8659059999999998 0.12872200000000003 0.9384579999999999 1.0000\n O O6 1.0 0.4229439999999998 0.322482 0.550591 1.0000\n O O7 1.0 0.067673 0.178627 0.494505 1.0000\n O O8 1.0 0.922944 0.677518 0.449409 1.0000\n O O9 1.0 0.7461049999999997 0.243962 0.516852 1.0000\n O O10 1.0 0.36590599999999995 0.871278 0.06154199999999999 1.0000\n O O11 1.0 0.9285929999999999 0.067623 0.266498 1.0000\n O O12 1.0 0.44604399999999983 0.54097 0.308593 1.0000\n O O13 1.0 0.567673 0.821373 0.505495 1.0000\n O O14 1.0 0.127462 0.227191 0.031271 1.0000\n O O15 1.0 0.627462 0.772809 0.968729 1.0000\n O O16 1.0 0.7365609999999999 0.501293 0.179245 1.0000\n O O17 1.0 0.6058149999999999 0.3511830000000001 0.766869 1.0000\n O O18 1.0 0.236561 0.498707 0.820755 1.0000\n O O19 1.0 0.251723 0.10888199999999999 0.267597 1.0000\n O O20 1.0 0.612455 0.957182 0.22651499999999997 1.0000\n O O21 1.0 0.946044 0.45903 0.691407 1.0000\n O O22 1.0 0.751723 0.8911179999999999 0.732403 1.0000\n O O23 1.0 0.24610499999999996 0.7560379999999999 0.48314799999999997 1.0000\n O O24 1.0 0.10581499999999998 0.648817 0.233131 1.0000\n Tb Tb1 1.0 0.485678505 0.7930889150000001 0.660127806 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9529229d-b365-4f33-9392-5b2b42698d90", "mp_id": "mp-1308402", "action_prompt": "Insert a P atom in the line between atoms at indices 23 and 26, and the inserted atom must be 0.99 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe6Te2O16\n_chemical_formula_sum \"Li4 Fe6 Te2 O16\"\n_cell_length_a 6.06333119\n_cell_length_b 6.1395649400000005\n_cell_length_c 10.50708889\n_cell_angle_alpha 106.15201001\n_cell_angle_beta 89.82988352000001\n_cell_angle_gamma 61.09403120999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.283876 0.42213999999999996 0.577852 1.0000\n Li Li2 1.0 0.7907320000000001 0.414654 0.065233 1.0000\n Li Li3 1.0 0.21288599999999996 0.5820899999999999 0.925449 1.0000\n Li Li4 1.0 0.709693 0.583964 0.4338099999999999 1.0000\n Fe Fe1 1.0 0.24763 0.003288000000000005 0.750146 1.0000\n Fe Fe2 1.0 0.752483 0.995529 0.25012 1.0000\n Fe Fe3 1.0 0.999491 0.0011060000000000035 0.502822 1.0000\n Fe Fe4 1.0 0.7525409999999999 0.9995979999999999 0.748592 1.0000\n Fe Fe5 1.0 0.24942699999999993 0.999042 0.24973999999999996 1.0000\n Fe Fe6 1.0 0.501589 0.9968149999999999 0.994791 1.0000\n Te Te1 1.0 0.748605 0.500506 0.751172 1.0000\n Te Te2 1.0 0.253193 0.497311 0.247736 1.0000\n O O1 1.0 0.08475499999999997 0.806381 0.637645 1.0000\n O O2 1.0 0.5947929999999999 0.8128869999999999 0.137318 1.0000\n O O3 1.0 0.411918 0.19488000000000003 0.8702539999999999 1.0000\n O O4 1.0 0.907468 0.18707099999999996 0.3554 1.0000\n O O5 1.0 0.858709 0.26983699999999994 0.8631379999999998 1.0000\n O O6 1.0 0.3708859999999999 0.258432 0.358035 1.0000\n O O7 1.0 0.6306889999999999 0.27286399999999994 0.6421869999999998 1.0000\n O O8 1.0 0.15136499999999994 0.254991 0.133298 1.0000\n O O9 1.0 0.08208800000000005 0.27997799999999984 0.6395639999999999 1.0000\n O O10 1.0 0.593851 0.258716 0.13555 1.0000\n O O11 1.0 0.4153579999999999 0.7350960000000001 0.871051 1.0000\n O O12 1.0 0.9109640000000001 0.7247509999999998 0.354322 1.0000\n O O13 1.0 0.8513559999999998 0.745927 0.869406 1.0000\n O O14 1.0 0.364241 0.729243 0.356137 1.0000\n O O15 1.0 0.6362849999999997 0.737072 0.641817 1.0000\n O O16 1.0 0.133126 0.7358319999999999 0.13741399999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe6Te2O16P\n_chemical_formula_sum \"Li4 Fe6 Te2 O16 P1\"\n_cell_length_a 6.06333119\n_cell_length_b 6.1395649400000005\n_cell_length_c 10.50708889\n_cell_angle_alpha 106.15201001\n_cell_angle_beta 89.82988352000001\n_cell_angle_gamma 61.09403120999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.283876 0.42213999999999996 0.577852 1.0000\n Li Li2 1.0 0.7907320000000001 0.414654 0.065233 1.0000\n Li Li3 1.0 0.21288599999999996 0.5820899999999999 0.925449 1.0000\n Li Li4 1.0 0.709693 0.583964 0.4338099999999999 1.0000\n Fe Fe1 1.0 0.24763 0.003288000000000005 0.750146 1.0000\n Fe Fe2 1.0 0.752483 0.995529 0.25012 1.0000\n Fe Fe3 1.0 0.999491 0.0011060000000000035 0.502822 1.0000\n Fe Fe4 1.0 0.7525409999999999 0.9995979999999999 0.748592 1.0000\n Fe Fe5 1.0 0.24942699999999993 0.999042 0.24973999999999996 1.0000\n Fe Fe6 1.0 0.501589 0.9968149999999999 0.994791 1.0000\n Te Te1 1.0 0.748605 0.500506 0.751172 1.0000\n Te Te2 1.0 0.253193 0.497311 0.247736 1.0000\n O O1 1.0 0.08475499999999997 0.806381 0.637645 1.0000\n O O2 1.0 0.5947929999999999 0.8128869999999999 0.137318 1.0000\n O O3 1.0 0.411918 0.19488000000000003 0.8702539999999999 1.0000\n O O4 1.0 0.907468 0.18707099999999996 0.3554 1.0000\n O O5 1.0 0.858709 0.26983699999999994 0.8631379999999998 1.0000\n O O6 1.0 0.3708859999999999 0.258432 0.358035 1.0000\n O O7 1.0 0.6306889999999999 0.27286399999999994 0.6421869999999998 1.0000\n O O8 1.0 0.15136499999999994 0.254991 0.133298 1.0000\n O O9 1.0 0.08208800000000005 0.27997799999999984 0.6395639999999999 1.0000\n O O10 1.0 0.593851 0.258716 0.13555 1.0000\n O O11 1.0 0.4153579999999999 0.7350960000000001 0.871051 1.0000\n O O12 1.0 0.9109640000000001 0.7247509999999998 0.354322 1.0000\n O O13 1.0 0.8513559999999998 0.745927 0.869406 1.0000\n O O14 1.0 0.364241 0.729243 0.356137 1.0000\n O O15 1.0 0.6362849999999997 0.737072 0.641817 1.0000\n O O16 1.0 0.133126 0.7358319999999999 0.13741399999999998 1.0000\n P P1 1.0 0.8310324109999999 0.7283364109999998 0.437983045 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33a75601-d0d6-4532-bbce-5306ab99fd6d", "mp_id": "mp-1176443", "action_prompt": "Insert a Os atom in the line between atoms at indices 6 and 27, and the inserted atom must be 3.00 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Fe4B4O16\n_chemical_formula_sum \"Mn4 Fe4 B4 O16\"\n_cell_length_a 3.206634\n_cell_length_b 9.582481\n_cell_length_c 9.674115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.179924 0.100011 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.6799239999999998 0.399989 1.0000\n Mn Mn3 1.0 0.25 0.320076 0.600011 1.0000\n Mn Mn4 1.0 0.7499999999999999 0.820076 0.899989 1.0000\n Fe Fe1 1.0 0.25 0.562922 0.116666 1.0000\n Fe Fe2 1.0 0.7499999999999999 0.06292199999999999 0.383334 1.0000\n Fe Fe3 1.0 0.25 0.9370779999999999 0.616666 1.0000\n Fe Fe4 1.0 0.7499999999999999 0.437078 0.883334 1.0000\n B B1 1.0 0.25 0.8671449999999999 0.17155199999999998 1.0000\n B B2 1.0 0.7499999999999999 0.36714499999999994 0.32844799999999996 1.0000\n B B3 1.0 0.25 0.632855 0.671552 1.0000\n B B4 1.0 0.7499999999999999 0.132855 0.828448 1.0000\n O O1 1.0 0.25 0.387323 0.002089 1.0000\n O O2 1.0 0.25 0.873789 0.031663 1.0000\n O O3 1.0 0.25 0.9921129999999999 0.24939299999999998 1.0000\n O O4 1.0 0.25 0.738696 0.240113 1.0000\n O O5 1.0 0.7499999999999999 0.238696 0.259887 1.0000\n O O6 1.0 0.7499999999999999 0.492113 0.250607 1.0000\n O O7 1.0 0.7499999999999999 0.3737889999999999 0.46833699999999995 1.0000\n O O8 1.0 0.7499999999999999 0.8873229999999999 0.497911 1.0000\n O O9 1.0 0.25 0.112677 0.502089 1.0000\n O O10 1.0 0.25 0.626211 0.531663 1.0000\n O O11 1.0 0.25 0.5078869999999999 0.749393 1.0000\n O O12 1.0 0.25 0.761304 0.740113 1.0000\n O O13 1.0 0.7499999999999999 0.261304 0.759887 1.0000\n O O14 1.0 0.7499999999999999 0.007887 0.750607 1.0000\n O O15 1.0 0.7499999999999999 0.126211 0.9683369999999999 1.0000\n O O16 1.0 0.7499999999999999 0.612677 0.997911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Fe4B4O16Os\n_chemical_formula_sum \"Mn4 Fe4 B4 O16 Os1\"\n_cell_length_a 3.206634\n_cell_length_b 9.582481\n_cell_length_c 9.674115\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.179924 0.100011 1.0000\n Mn Mn2 1.0 0.7499999999999999 0.6799239999999998 0.399989 1.0000\n Mn Mn3 1.0 0.25 0.320076 0.600011 1.0000\n Mn Mn4 1.0 0.7499999999999999 0.820076 0.899989 1.0000\n Fe Fe1 1.0 0.25 0.562922 0.116666 1.0000\n Fe Fe2 1.0 0.7499999999999999 0.06292199999999999 0.383334 1.0000\n Fe Fe3 1.0 0.25 0.9370779999999999 0.616666 1.0000\n Fe Fe4 1.0 0.7499999999999999 0.437078 0.883334 1.0000\n B B1 1.0 0.25 0.8671449999999999 0.17155199999999998 1.0000\n B B2 1.0 0.7499999999999999 0.36714499999999994 0.32844799999999996 1.0000\n B B3 1.0 0.25 0.632855 0.671552 1.0000\n B B4 1.0 0.7499999999999999 0.132855 0.828448 1.0000\n O O1 1.0 0.25 0.387323 0.002089 1.0000\n O O2 1.0 0.25 0.873789 0.031663 1.0000\n O O3 1.0 0.25 0.9921129999999999 0.24939299999999998 1.0000\n O O4 1.0 0.25 0.738696 0.240113 1.0000\n O O5 1.0 0.7499999999999999 0.238696 0.259887 1.0000\n O O6 1.0 0.7499999999999999 0.492113 0.250607 1.0000\n O O7 1.0 0.7499999999999999 0.3737889999999999 0.46833699999999995 1.0000\n O O8 1.0 0.7499999999999999 0.8873229999999999 0.497911 1.0000\n O O9 1.0 0.25 0.112677 0.502089 1.0000\n O O10 1.0 0.25 0.626211 0.531663 1.0000\n O O11 1.0 0.25 0.5078869999999999 0.749393 1.0000\n O O12 1.0 0.25 0.761304 0.740113 1.0000\n O O13 1.0 0.7499999999999999 0.261304 0.759887 1.0000\n O O14 1.0 0.7499999999999999 0.007887 0.750607 1.0000\n O O15 1.0 0.7499999999999999 0.126211 0.9683369999999999 1.0000\n O O16 1.0 0.7499999999999999 0.612677 0.997911 1.0000\n Os Os1 1.0 0.5454999999999999 0.7453570089999999 0.8419817949999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66fceddb-1452-4073-adc7-d48d4f8f0073", "mp_id": "mp-637866", "action_prompt": "Insert a U atom in the line between atoms at indices 1 and 17, and the inserted atom must be 9.83 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc9Ni5Ge8\n_chemical_formula_sum \"Sc9 Ni5 Ge8\"\n_cell_length_a 11.59931793\n_cell_length_b 11.59931793\n_cell_length_c 11.59931793\n_cell_angle_alpha 160.52948716\n_cell_angle_beta 133.95113753999996\n_cell_angle_gamma 50.442088160000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.22008399999999997 0.4147189999999997 0.8053649999999997 1.0000\n Sc Sc2 1.0 0.727664 0.727664 0.0 1.0000\n Sc Sc3 1.0 0.609355 0.414719 0.194635 1.0000\n Sc Sc4 1.0 0.107583 0.107583 0.0 1.0000\n Sc Sc5 1.0 0.7799159999999998 0.585281 0.194635 1.0000\n Sc Sc6 1.0 0.39064500000000013 0.5852809999999998 0.8053649999999997 1.0000\n Sc Sc7 1.0 0.892417 0.892417 0.0 1.0000\n Sc Sc8 1.0 0.2723360000000001 0.272336 0.0 1.0000\n Sc Sc9 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.07929200000000014 0.804381 0.274912 1.0000\n Ni Ni2 1.0 0.9207079999999999 0.19561899999999988 0.7250879999999998 1.0000\n Ni Ni3 1.0 0.5294690000000001 0.8043809999999999 0.7250879999999998 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.47053100000000003 0.1956189999999999 0.274912 1.0000\n Ge Ge1 1.0 0.670806 0.308628 0.362177 1.0000\n Ge Ge2 1.0 0.18727 0.0 0.18727 1.0000\n Ge Ge3 1.0 0.366371 0.866371 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.05354900000000002 0.691372 0.362177 1.0000\n Ge Ge5 1.0 0.81273 0.0 0.81273 1.0000\n Ge Ge6 1.0 0.329194 0.691372 0.637823 1.0000\n Ge Ge7 1.0 0.633629 0.133629 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.9464510000000004 0.30862799999999985 0.637823 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc9Ni5Ge8U\n_chemical_formula_sum \"Sc9 Ni5 Ge8 U1\"\n_cell_length_a 11.59931793\n_cell_length_b 11.59931793\n_cell_length_c 11.59931793\n_cell_angle_alpha 160.52948716\n_cell_angle_beta 133.95113753999996\n_cell_angle_gamma 50.442088160000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.22008399999999997 0.4147189999999997 0.8053649999999997 1.0000\n Sc Sc2 1.0 0.727664 0.727664 0.0 1.0000\n Sc Sc3 1.0 0.609355 0.414719 0.194635 1.0000\n Sc Sc4 1.0 0.107583 0.107583 0.0 1.0000\n Sc Sc5 1.0 0.7799159999999998 0.585281 0.194635 1.0000\n Sc Sc6 1.0 0.39064500000000013 0.5852809999999998 0.8053649999999997 1.0000\n Sc Sc7 1.0 0.892417 0.892417 0.0 1.0000\n Sc Sc8 1.0 0.2723360000000001 0.272336 0.0 1.0000\n Sc Sc9 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.07929200000000014 0.804381 0.274912 1.0000\n Ni Ni2 1.0 0.9207079999999999 0.19561899999999988 0.7250879999999998 1.0000\n Ni Ni3 1.0 0.5294690000000001 0.8043809999999999 0.7250879999999998 1.0000\n Ni Ni4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.47053100000000003 0.1956189999999999 0.274912 1.0000\n Ge Ge1 1.0 0.670806 0.308628 0.362177 1.0000\n Ge Ge2 1.0 0.18727 0.0 0.18727 1.0000\n Ge Ge3 1.0 0.366371 0.866371 0.49999999999999994 1.0000\n Ge Ge4 1.0 0.05354900000000002 0.691372 0.362177 1.0000\n Ge Ge5 1.0 0.81273 0.0 0.81273 1.0000\n Ge Ge6 1.0 0.329194 0.691372 0.637823 1.0000\n Ge Ge7 1.0 0.633629 0.133629 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.9464510000000004 0.30862799999999985 0.637823 1.0000\n U U1 1.0 0.15129567499999988 0.69663434 0.30966133500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ff4b9143-7bbb-4139-bae5-4a1ceda1c402", "mp_id": "mp-30447", "action_prompt": "Insert a Pr atom in the line between atoms at indices 24 and 6, and the inserted atom must be 3.50 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18\n_chemical_formula_sum \"Sr18 Cd8 Bi18\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18Pr\n_chemical_formula_sum \"Sr18 Cd8 Bi18 Pr1\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n Pr Pr1 1.0 0.500000226 0.45466640799999986 0.595431596 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d7f8825-cded-4958-8d80-ff2f4069e2b5", "mp_id": "mp-608595", "action_prompt": "Insert a Og atom in the line between atoms at indices 13 and 3, and the inserted atom must be 0.82 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Br4O12\n_chemical_formula_sum \"Na4 Br4 O12\"\n_cell_length_a 7.53683031\n_cell_length_b 7.7492853\n_cell_length_c 7.387425299999999\n_cell_angle_alpha 89.94961561\n_cell_angle_beta 89.69588643\n_cell_angle_gamma 89.80975002000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.62906 0.460744 0.898716 1.0000\n Na Na2 1.0 0.3697100000000001 0.961567 0.602124 1.0000\n Na Na3 1.0 0.8703740000000002 0.5396979999999997 0.396867 1.0000\n Na Na4 1.0 0.129604 0.03914999999999998 0.10278099999999996 1.0000\n Br Br1 1.0 0.136218 0.646456 0.8808609999999997 1.0000\n Br Br2 1.0 0.366392 0.35237 0.38139999999999985 1.0000\n Br Br3 1.0 0.8671940000000004 0.14762999999999998 0.6174509999999999 1.0000\n Br Br4 1.0 0.633957 0.853749 0.119572 1.0000\n O O1 1.0 0.2818280000000002 0.1373 0.36244299999999996 1.0000\n O O2 1.0 0.973335 0.330189 0.16018899999999994 1.0000\n O O3 1.0 0.8959200000000004 0.29084 0.013581999999999999 1.0000\n O O4 1.0 0.40037200000000017 0.205861 0.9891789999999997 1.0000\n O O5 1.0 0.10084500000000005 0.794837 0.4890829999999999 1.0000\n O O6 1.0 0.593862 0.700066 0.507251 1.0000\n O O7 1.0 0.21791 0.862623 0.863313 1.0000\n O O8 1.0 0.782997 0.363322 0.637317 1.0000\n O O9 1.0 0.026135000000000002 0.829191 0.33937799999999985 1.0000\n O O10 1.0 0.5311380000000003 0.675192 0.6650669999999996 1.0000\n O O11 1.0 0.473531 0.170753 0.8380969999999996 1.0000\n O O12 1.0 0.7196220000000003 0.638463 0.135328 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Br4O12Og\n_chemical_formula_sum \"Na4 Br4 O12 Og1\"\n_cell_length_a 7.53683031\n_cell_length_b 7.7492853\n_cell_length_c 7.387425299999999\n_cell_angle_alpha 89.94961561\n_cell_angle_beta 89.69588643\n_cell_angle_gamma 89.80975002000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.62906 0.460744 0.898716 1.0000\n Na Na2 1.0 0.3697100000000001 0.961567 0.602124 1.0000\n Na Na3 1.0 0.8703740000000002 0.5396979999999997 0.396867 1.0000\n Na Na4 1.0 0.129604 0.03914999999999998 0.10278099999999996 1.0000\n Br Br1 1.0 0.136218 0.646456 0.8808609999999997 1.0000\n Br Br2 1.0 0.366392 0.35237 0.38139999999999985 1.0000\n Br Br3 1.0 0.8671940000000004 0.14762999999999998 0.6174509999999999 1.0000\n Br Br4 1.0 0.633957 0.853749 0.119572 1.0000\n O O1 1.0 0.2818280000000002 0.1373 0.36244299999999996 1.0000\n O O2 1.0 0.973335 0.330189 0.16018899999999994 1.0000\n O O3 1.0 0.8959200000000004 0.29084 0.013581999999999999 1.0000\n O O4 1.0 0.40037200000000017 0.205861 0.9891789999999997 1.0000\n O O5 1.0 0.10084500000000005 0.794837 0.4890829999999999 1.0000\n O O6 1.0 0.593862 0.700066 0.507251 1.0000\n O O7 1.0 0.21791 0.862623 0.863313 1.0000\n O O8 1.0 0.782997 0.363322 0.637317 1.0000\n O O9 1.0 0.026135000000000002 0.829191 0.33937799999999985 1.0000\n O O10 1.0 0.5311380000000003 0.675192 0.6650669999999996 1.0000\n O O11 1.0 0.473531 0.170753 0.8380969999999996 1.0000\n O O12 1.0 0.7196220000000003 0.638463 0.135328 1.0000\n Og Og1 1.0 0.538615298 0.621416996 0.45911907 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38ef0399-1f61-42ff-a288-37451a7e98c9", "mp_id": "mp-27897", "action_prompt": "Insert a Ar atom in the line between atoms at indices 17 and 27, and the inserted atom must be 0.61 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4N8O16\n_chemical_formula_sum \"Ba4 N8 O16\"\n_cell_length_a 6.898551\n_cell_length_b 7.830487\n_cell_length_c 8.466593\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.39255600000000007 0.540324 0.039092 1.0000\n Ba Ba2 1.0 0.8925560000000003 0.959676 0.960908 1.0000\n Ba Ba3 1.0 0.6074440000000002 0.040324 0.460908 1.0000\n Ba Ba4 1.0 0.10744400000000001 0.459676 0.539092 1.0000\n N N1 1.0 0.493117 0.722513 0.726091 1.0000\n N N2 1.0 0.9931170000000002 0.7774869999999997 0.273909 1.0000\n N N3 1.0 0.5068830000000001 0.2225129999999999 0.773909 1.0000\n N N4 1.0 0.006883 0.277487 0.226091 1.0000\n N N5 1.0 0.89472 0.533797 0.865817 1.0000\n N N6 1.0 0.39472000000000007 0.9662029999999997 0.134183 1.0000\n N N7 1.0 0.10528 0.033797 0.634183 1.0000\n N N8 1.0 0.60528 0.466203 0.365817 1.0000\n O O1 1.0 0.37150200000000005 0.333956 0.767583 1.0000\n O O2 1.0 0.871502 0.16604399999999991 0.232417 1.0000\n O O3 1.0 0.628498 0.833956 0.732417 1.0000\n O O4 1.0 0.12849800000000003 0.666044 0.267583 1.0000\n O O5 1.0 0.05064 0.621265 0.8408 1.0000\n O O6 1.0 0.55064 0.878735 0.1592 1.0000\n O O7 1.0 0.9493600000000003 0.12126499999999996 0.6592 1.0000\n O O8 1.0 0.44936000000000015 0.378735 0.3408 1.0000\n O O9 1.0 0.709305 0.40854999999999997 0.475541 1.0000\n O O10 1.0 0.20930500000000005 0.09145 0.524459 1.0000\n O O11 1.0 0.2906950000000001 0.90855 0.024459 1.0000\n O O12 1.0 0.790695 0.59145 0.975541 1.0000\n O O13 1.0 0.407173 0.7143239999999996 0.594507 1.0000\n O O14 1.0 0.9071730000000002 0.785676 0.405493 1.0000\n O O15 1.0 0.5928270000000003 0.214324 0.905493 1.0000\n O O16 1.0 0.092827 0.285676 0.094507 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4N8O16Ar\n_chemical_formula_sum \"Ba4 N8 O16 Ar1\"\n_cell_length_a 6.898551\n_cell_length_b 7.830487\n_cell_length_c 8.466593\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.39255600000000007 0.540324 0.039092 1.0000\n Ba Ba2 1.0 0.8925560000000003 0.959676 0.960908 1.0000\n Ba Ba3 1.0 0.6074440000000002 0.040324 0.460908 1.0000\n Ba Ba4 1.0 0.10744400000000001 0.459676 0.539092 1.0000\n N N1 1.0 0.493117 0.722513 0.726091 1.0000\n N N2 1.0 0.9931170000000002 0.7774869999999997 0.273909 1.0000\n N N3 1.0 0.5068830000000001 0.2225129999999999 0.773909 1.0000\n N N4 1.0 0.006883 0.277487 0.226091 1.0000\n N N5 1.0 0.89472 0.533797 0.865817 1.0000\n N N6 1.0 0.39472000000000007 0.9662029999999997 0.134183 1.0000\n N N7 1.0 0.10528 0.033797 0.634183 1.0000\n N N8 1.0 0.60528 0.466203 0.365817 1.0000\n O O1 1.0 0.37150200000000005 0.333956 0.767583 1.0000\n O O2 1.0 0.871502 0.16604399999999991 0.232417 1.0000\n O O3 1.0 0.628498 0.833956 0.732417 1.0000\n O O4 1.0 0.12849800000000003 0.666044 0.267583 1.0000\n O O5 1.0 0.05064 0.621265 0.8408 1.0000\n O O6 1.0 0.55064 0.878735 0.1592 1.0000\n O O7 1.0 0.9493600000000003 0.12126499999999996 0.6592 1.0000\n O O8 1.0 0.44936000000000015 0.378735 0.3408 1.0000\n O O9 1.0 0.709305 0.40854999999999997 0.475541 1.0000\n O O10 1.0 0.20930500000000005 0.09145 0.524459 1.0000\n O O11 1.0 0.2906950000000001 0.90855 0.024459 1.0000\n O O12 1.0 0.790695 0.59145 0.975541 1.0000\n O O13 1.0 0.407173 0.7143239999999996 0.594507 1.0000\n O O14 1.0 0.9071730000000002 0.785676 0.405493 1.0000\n O O15 1.0 0.5928270000000003 0.214324 0.905493 1.0000\n O O16 1.0 0.092827 0.285676 0.094507 1.0000\n Ar Ar1 1.0 0.5011961960000001 0.814684628 0.15221315600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f6de343-027c-41bf-9158-df0e47ec1749", "mp_id": "mp-1029743", "action_prompt": "Insert a Rg atom in the line between atoms at indices 15 and 22, and the inserted atom must be 1.70 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba16Ge16N32\n_chemical_formula_sum \"Ba16 Ge16 N32\"\n_cell_length_a 5.593084\n_cell_length_b 11.223424\n_cell_length_c 16.662798\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.754951 0.019798 0.433937 1.0000\n Ba Ba2 1.0 0.254951 0.48020200000000013 0.566063 1.0000\n Ba Ba3 1.0 0.245049 0.519798 0.066063 1.0000\n Ba Ba4 1.0 0.745049 0.9802020000000002 0.933937 1.0000\n Ba Ba5 1.0 0.245049 0.9802020000000002 0.566063 1.0000\n Ba Ba6 1.0 0.745049 0.519798 0.433937 1.0000\n Ba Ba7 1.0 0.754951 0.48020200000000013 0.933937 1.0000\n Ba Ba8 1.0 0.254951 0.019798 0.066063 1.0000\n Ba Ba9 1.0 0.836941 0.267337 0.31412 1.0000\n Ba Ba10 1.0 0.336941 0.23266300000000004 0.68588 1.0000\n Ba Ba11 1.0 0.163059 0.7673370000000002 0.18588 1.0000\n Ba Ba12 1.0 0.663059 0.7326630000000002 0.81412 1.0000\n Ba Ba13 1.0 0.163059 0.7326630000000002 0.68588 1.0000\n Ba Ba14 1.0 0.663059 0.7673370000000002 0.31412 1.0000\n Ba Ba15 1.0 0.836941 0.23266300000000004 0.81412 1.0000\n Ba Ba16 1.0 0.336941 0.267337 0.18588 1.0000\n Ge Ge1 1.0 0.7550939999999999 0.00924 0.187951 1.0000\n Ge Ge2 1.0 0.255094 0.4907600000000001 0.812049 1.0000\n Ge Ge3 1.0 0.24490599999999998 0.50924 0.312049 1.0000\n Ge Ge4 1.0 0.744906 0.99076 0.6879510000000002 1.0000\n Ge Ge5 1.0 0.24490599999999998 0.99076 0.812049 1.0000\n Ge Ge6 1.0 0.744906 0.50924 0.187951 1.0000\n Ge Ge7 1.0 0.7550939999999999 0.4907600000000001 0.6879510000000002 1.0000\n Ge Ge8 1.0 0.255094 0.00924 0.312049 1.0000\n Ge Ge9 1.0 0.8059759999999999 0.262542 0.062785 1.0000\n Ge Ge10 1.0 0.305976 0.23745800000000003 0.937215 1.0000\n Ge Ge11 1.0 0.194024 0.762542 0.437215 1.0000\n Ge Ge12 1.0 0.694024 0.737458 0.5627850000000003 1.0000\n Ge Ge13 1.0 0.194024 0.737458 0.937215 1.0000\n Ge Ge14 1.0 0.694024 0.762542 0.062785 1.0000\n Ge Ge15 1.0 0.8059759999999999 0.23745800000000003 0.5627850000000003 1.0000\n Ge Ge16 1.0 0.305976 0.262542 0.437215 1.0000\n N N1 1.0 0.564087 0.47469800000000006 0.281286 1.0000\n N N2 1.0 0.064087 0.025302 0.718714 1.0000\n N N3 1.0 0.435913 0.974698 0.218714 1.0000\n N N4 1.0 0.935913 0.525302 0.7812860000000004 1.0000\n N N5 1.0 0.435913 0.525302 0.718714 1.0000\n N N6 1.0 0.935913 0.974698 0.281286 1.0000\n N N7 1.0 0.564087 0.025302 0.7812860000000004 1.0000\n N N8 1.0 0.064087 0.47469800000000006 0.218714 1.0000\n N N9 1.0 0.62037 0.291664 0.475064 1.0000\n N N10 1.0 0.12037 0.208336 0.524936 1.0000\n N N11 1.0 0.37963 0.7916640000000003 0.024936 1.0000\n N N12 1.0 0.8796299999999999 0.708336 0.975064 1.0000\n N N13 1.0 0.37963 0.708336 0.524936 1.0000\n N N14 1.0 0.8796299999999999 0.7916640000000003 0.475064 1.0000\n N N15 1.0 0.62037 0.208336 0.975064 1.0000\n N N16 1.0 0.12037 0.291664 0.024936 1.0000\n N N17 1.0 0.677861 0.41289600000000004 0.096553 1.0000\n N N18 1.0 0.177861 0.087104 0.903447 1.0000\n N N19 1.0 0.322139 0.912896 0.403447 1.0000\n N N20 1.0 0.822139 0.5871040000000001 0.596553 1.0000\n N N21 1.0 0.322139 0.5871040000000001 0.903447 1.0000\n N N22 1.0 0.822139 0.912896 0.096553 1.0000\n N N23 1.0 0.677861 0.087104 0.596553 1.0000\n N N24 1.0 0.177861 0.41289600000000004 0.403447 1.0000\n N N25 1.0 0.825769 0.168359 0.157421 1.0000\n N N26 1.0 0.325769 0.331641 0.842579 1.0000\n N N27 1.0 0.174231 0.6683590000000001 0.3425790000000002 1.0000\n N N28 1.0 0.674231 0.831641 0.657421 1.0000\n N N29 1.0 0.174231 0.831641 0.842579 1.0000\n N N30 1.0 0.674231 0.6683590000000001 0.157421 1.0000\n N N31 1.0 0.825769 0.331641 0.657421 1.0000\n N N32 1.0 0.325769 0.168359 0.3425790000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba16Ge16N32Rg\n_chemical_formula_sum \"Ba16 Ge16 N32 Rg1\"\n_cell_length_a 5.593084\n_cell_length_b 11.223424\n_cell_length_c 16.662798\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.754951 0.019798 0.433937 1.0000\n Ba Ba2 1.0 0.254951 0.48020200000000013 0.566063 1.0000\n Ba Ba3 1.0 0.245049 0.519798 0.066063 1.0000\n Ba Ba4 1.0 0.745049 0.9802020000000002 0.933937 1.0000\n Ba Ba5 1.0 0.245049 0.9802020000000002 0.566063 1.0000\n Ba Ba6 1.0 0.745049 0.519798 0.433937 1.0000\n Ba Ba7 1.0 0.754951 0.48020200000000013 0.933937 1.0000\n Ba Ba8 1.0 0.254951 0.019798 0.066063 1.0000\n Ba Ba9 1.0 0.836941 0.267337 0.31412 1.0000\n Ba Ba10 1.0 0.336941 0.23266300000000004 0.68588 1.0000\n Ba Ba11 1.0 0.163059 0.7673370000000002 0.18588 1.0000\n Ba Ba12 1.0 0.663059 0.7326630000000002 0.81412 1.0000\n Ba Ba13 1.0 0.163059 0.7326630000000002 0.68588 1.0000\n Ba Ba14 1.0 0.663059 0.7673370000000002 0.31412 1.0000\n Ba Ba15 1.0 0.836941 0.23266300000000004 0.81412 1.0000\n Ba Ba16 1.0 0.336941 0.267337 0.18588 1.0000\n Ge Ge1 1.0 0.7550939999999999 0.00924 0.187951 1.0000\n Ge Ge2 1.0 0.255094 0.4907600000000001 0.812049 1.0000\n Ge Ge3 1.0 0.24490599999999998 0.50924 0.312049 1.0000\n Ge Ge4 1.0 0.744906 0.99076 0.6879510000000002 1.0000\n Ge Ge5 1.0 0.24490599999999998 0.99076 0.812049 1.0000\n Ge Ge6 1.0 0.744906 0.50924 0.187951 1.0000\n Ge Ge7 1.0 0.7550939999999999 0.4907600000000001 0.6879510000000002 1.0000\n Ge Ge8 1.0 0.255094 0.00924 0.312049 1.0000\n Ge Ge9 1.0 0.8059759999999999 0.262542 0.062785 1.0000\n Ge Ge10 1.0 0.305976 0.23745800000000003 0.937215 1.0000\n Ge Ge11 1.0 0.194024 0.762542 0.437215 1.0000\n Ge Ge12 1.0 0.694024 0.737458 0.5627850000000003 1.0000\n Ge Ge13 1.0 0.194024 0.737458 0.937215 1.0000\n Ge Ge14 1.0 0.694024 0.762542 0.062785 1.0000\n Ge Ge15 1.0 0.8059759999999999 0.23745800000000003 0.5627850000000003 1.0000\n Ge Ge16 1.0 0.305976 0.262542 0.437215 1.0000\n N N1 1.0 0.564087 0.47469800000000006 0.281286 1.0000\n N N2 1.0 0.064087 0.025302 0.718714 1.0000\n N N3 1.0 0.435913 0.974698 0.218714 1.0000\n N N4 1.0 0.935913 0.525302 0.7812860000000004 1.0000\n N N5 1.0 0.435913 0.525302 0.718714 1.0000\n N N6 1.0 0.935913 0.974698 0.281286 1.0000\n N N7 1.0 0.564087 0.025302 0.7812860000000004 1.0000\n N N8 1.0 0.064087 0.47469800000000006 0.218714 1.0000\n N N9 1.0 0.62037 0.291664 0.475064 1.0000\n N N10 1.0 0.12037 0.208336 0.524936 1.0000\n N N11 1.0 0.37963 0.7916640000000003 0.024936 1.0000\n N N12 1.0 0.8796299999999999 0.708336 0.975064 1.0000\n N N13 1.0 0.37963 0.708336 0.524936 1.0000\n N N14 1.0 0.8796299999999999 0.7916640000000003 0.475064 1.0000\n N N15 1.0 0.62037 0.208336 0.975064 1.0000\n N N16 1.0 0.12037 0.291664 0.024936 1.0000\n N N17 1.0 0.677861 0.41289600000000004 0.096553 1.0000\n N N18 1.0 0.177861 0.087104 0.903447 1.0000\n N N19 1.0 0.322139 0.912896 0.403447 1.0000\n N N20 1.0 0.822139 0.5871040000000001 0.596553 1.0000\n N N21 1.0 0.322139 0.5871040000000001 0.903447 1.0000\n N N22 1.0 0.822139 0.912896 0.096553 1.0000\n N N23 1.0 0.677861 0.087104 0.596553 1.0000\n N N24 1.0 0.177861 0.41289600000000004 0.403447 1.0000\n N N25 1.0 0.825769 0.168359 0.157421 1.0000\n N N26 1.0 0.325769 0.331641 0.842579 1.0000\n N N27 1.0 0.174231 0.6683590000000001 0.3425790000000002 1.0000\n N N28 1.0 0.674231 0.831641 0.657421 1.0000\n N N29 1.0 0.174231 0.831641 0.842579 1.0000\n N N30 1.0 0.674231 0.6683590000000001 0.157421 1.0000\n N N31 1.0 0.825769 0.331641 0.657421 1.0000\n N N32 1.0 0.325769 0.168359 0.3425790000000002 1.0000\n Rg Rg1 1.0 0.41555376400000005 0.309340524 0.28026934800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "be1d2f18-054c-408a-a6c7-ce8964161c1e", "mp_id": "mp-831268", "action_prompt": "Insert a I atom in the line between atoms at indices 47 and 30, and the inserted atom must be 6.92 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2H24S4N4O20\n_chemical_formula_sum \"Mn2 H24 S4 N4 O20\"\n_cell_length_a 5.441139\n_cell_length_b 6.252487\n_cell_length_c 15.522820110000001\n_cell_angle_alpha 87.56291691\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.39255999999999996 0.8633340000000003 0.7872449999999999 1.0000\n H H2 1.0 0.780455 0.7983870000000001 0.627603 1.0000\n H H3 1.0 0.10744 0.8633340000000003 0.287245 1.0000\n H H4 1.0 0.719545 0.7983870000000001 0.127603 1.0000\n H H5 1.0 0.934833 0.78397 0.541241 1.0000\n H H6 1.0 0.565167 0.78397 0.041241 1.0000\n H H7 1.0 0.303212 0.686533 0.9331429999999996 1.0000\n H H8 1.0 0.19678799999999996 0.686533 0.433143 1.0000\n H H9 1.0 0.41796 0.5969 0.783624 1.0000\n H H10 1.0 0.284437 0.6015200000000002 0.529014 1.0000\n H H11 1.0 0.08204 0.5969 0.2836239999999998 1.0000\n H H12 1.0 0.215563 0.60152 0.029014 1.0000\n H H13 1.0 0.784437 0.3984800000000001 0.9709859999999997 1.0000\n H H14 1.0 0.9179599999999999 0.4031000000000002 0.7163759999999997 1.0000\n H H15 1.0 0.715563 0.3984800000000001 0.470986 1.0000\n H H16 1.0 0.58204 0.4031000000000001 0.21637599999999993 1.0000\n H H17 1.0 0.803212 0.313467 0.566857 1.0000\n H H18 1.0 0.696788 0.313467 0.066857 1.0000\n H H19 1.0 0.434833 0.21603000000000006 0.9587589999999997 1.0000\n H H20 1.0 0.065167 0.21603000000000003 0.458759 1.0000\n H H21 1.0 0.280455 0.20161300000000001 0.8723969999999996 1.0000\n H H22 1.0 0.89256 0.13666600000000007 0.712755 1.0000\n H H23 1.0 0.21954499999999996 0.20161300000000001 0.372397 1.0000\n H H24 1.0 0.60744 0.136666 0.212755 1.0000\n S S1 1.0 0.766095 0.7459560000000001 0.825913 1.0000\n S S2 1.0 0.733905 0.7459560000000001 0.32591299999999984 1.0000\n S S3 1.0 0.266095 0.2540440000000001 0.674087 1.0000\n S S4 1.0 0.233905 0.254044 0.1740869999999999 1.0000\n N N1 1.0 0.45835599999999993 0.7275770000000001 0.819302 1.0000\n N N2 1.0 0.041644 0.7275770000000003 0.319302 1.0000\n N N3 1.0 0.958356 0.27242299999999997 0.680698 1.0000\n N N4 1.0 0.541644 0.272423 0.180698 1.0000\n O O1 1.0 0.8081269999999999 0.9326970000000003 0.8794749999999997 1.0000\n O O2 1.0 0.691873 0.9326970000000003 0.379475 1.0000\n O O3 1.0 0.869016 0.7854030000000002 0.738806 1.0000\n O O4 1.0 0.765439 0.7935560000000003 0.564305 1.0000\n O O5 1.0 0.630984 0.7854030000000002 0.238806 1.0000\n O O6 1.0 0.734561 0.7935560000000003 0.064305 1.0000\n O O7 1.0 0.26778 0.7279890000000001 0.9931599999999999 1.0000\n O O8 1.0 0.23222 0.7279890000000001 0.49316 1.0000\n O O9 1.0 0.843937 0.541505 0.8656479999999996 1.0000\n O O10 1.0 0.656063 0.541505 0.365648 1.0000\n O O11 1.0 0.343937 0.4584950000000001 0.634352 1.0000\n O O12 1.0 0.156063 0.4584950000000001 0.134352 1.0000\n O O13 1.0 0.76778 0.272011 0.50684 1.0000\n O O14 1.0 0.73222 0.272011 0.006839999999999997 1.0000\n O O15 1.0 0.265439 0.20644400000000004 0.935695 1.0000\n O O16 1.0 0.369016 0.214597 0.7611939999999999 1.0000\n O O17 1.0 0.23456099999999996 0.20644400000000004 0.435695 1.0000\n O O18 1.0 0.130984 0.214597 0.261194 1.0000\n O O19 1.0 0.308127 0.06730300000000002 0.620525 1.0000\n O O20 1.0 0.191873 0.06730300000000004 0.12052499999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2H24S4N4O20I\n_chemical_formula_sum \"Mn2 H24 S4 N4 O20 I1\"\n_cell_length_a 5.441139\n_cell_length_b 6.252487\n_cell_length_c 15.522820110000001\n_cell_angle_alpha 87.56291691\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n H H1 1.0 0.39255999999999996 0.8633340000000003 0.7872449999999999 1.0000\n H H2 1.0 0.780455 0.7983870000000001 0.627603 1.0000\n H H3 1.0 0.10744 0.8633340000000003 0.287245 1.0000\n H H4 1.0 0.719545 0.7983870000000001 0.127603 1.0000\n H H5 1.0 0.934833 0.78397 0.541241 1.0000\n H H6 1.0 0.565167 0.78397 0.041241 1.0000\n H H7 1.0 0.303212 0.686533 0.9331429999999996 1.0000\n H H8 1.0 0.19678799999999996 0.686533 0.433143 1.0000\n H H9 1.0 0.41796 0.5969 0.783624 1.0000\n H H10 1.0 0.284437 0.6015200000000002 0.529014 1.0000\n H H11 1.0 0.08204 0.5969 0.2836239999999998 1.0000\n H H12 1.0 0.215563 0.60152 0.029014 1.0000\n H H13 1.0 0.784437 0.3984800000000001 0.9709859999999997 1.0000\n H H14 1.0 0.9179599999999999 0.4031000000000002 0.7163759999999997 1.0000\n H H15 1.0 0.715563 0.3984800000000001 0.470986 1.0000\n H H16 1.0 0.58204 0.4031000000000001 0.21637599999999993 1.0000\n H H17 1.0 0.803212 0.313467 0.566857 1.0000\n H H18 1.0 0.696788 0.313467 0.066857 1.0000\n H H19 1.0 0.434833 0.21603000000000006 0.9587589999999997 1.0000\n H H20 1.0 0.065167 0.21603000000000003 0.458759 1.0000\n H H21 1.0 0.280455 0.20161300000000001 0.8723969999999996 1.0000\n H H22 1.0 0.89256 0.13666600000000007 0.712755 1.0000\n H H23 1.0 0.21954499999999996 0.20161300000000001 0.372397 1.0000\n H H24 1.0 0.60744 0.136666 0.212755 1.0000\n S S1 1.0 0.766095 0.7459560000000001 0.825913 1.0000\n S S2 1.0 0.733905 0.7459560000000001 0.32591299999999984 1.0000\n S S3 1.0 0.266095 0.2540440000000001 0.674087 1.0000\n S S4 1.0 0.233905 0.254044 0.1740869999999999 1.0000\n N N1 1.0 0.45835599999999993 0.7275770000000001 0.819302 1.0000\n N N2 1.0 0.041644 0.7275770000000003 0.319302 1.0000\n N N3 1.0 0.958356 0.27242299999999997 0.680698 1.0000\n N N4 1.0 0.541644 0.272423 0.180698 1.0000\n O O1 1.0 0.8081269999999999 0.9326970000000003 0.8794749999999997 1.0000\n O O2 1.0 0.691873 0.9326970000000003 0.379475 1.0000\n O O3 1.0 0.869016 0.7854030000000002 0.738806 1.0000\n O O4 1.0 0.765439 0.7935560000000003 0.564305 1.0000\n O O5 1.0 0.630984 0.7854030000000002 0.238806 1.0000\n O O6 1.0 0.734561 0.7935560000000003 0.064305 1.0000\n O O7 1.0 0.26778 0.7279890000000001 0.9931599999999999 1.0000\n O O8 1.0 0.23222 0.7279890000000001 0.49316 1.0000\n O O9 1.0 0.843937 0.541505 0.8656479999999996 1.0000\n O O10 1.0 0.656063 0.541505 0.365648 1.0000\n O O11 1.0 0.343937 0.4584950000000001 0.634352 1.0000\n O O12 1.0 0.156063 0.4584950000000001 0.134352 1.0000\n O O13 1.0 0.76778 0.272011 0.50684 1.0000\n O O14 1.0 0.73222 0.272011 0.006839999999999997 1.0000\n O O15 1.0 0.265439 0.20644400000000004 0.935695 1.0000\n O O16 1.0 0.369016 0.214597 0.7611939999999999 1.0000\n O O17 1.0 0.23456099999999996 0.20644400000000004 0.435695 1.0000\n O O18 1.0 0.130984 0.214597 0.261194 1.0000\n O O19 1.0 0.308127 0.06730300000000002 0.620525 1.0000\n O O20 1.0 0.191873 0.06730300000000004 0.12052499999999995 1.0000\n I I1 1.0 0.5878936719999999 0.5120942820000001 0.435007474 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "273cbb0e-3d1f-4839-87f8-c8f7ff371645", "mp_id": "mp-24473", "action_prompt": "Insert a Co atom in the line between atoms at indices 41 and 6, and the inserted atom must be 3.76 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Be4P4H16N4O16\n_chemical_formula_sum \"Be4 P4 H16 N4 O16\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Be4P4H16N4O16Co\n_chemical_formula_sum \"Be4 P4 H16 N4 O16 Co1\"\n_cell_length_a 4.92650173\n_cell_length_b 8.58708058\n_cell_length_c 8.70990538\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0 0.66274968 0.59386656 0.32646254 1.0000\n Be Be2 1.0 0.16274968 0.09386656 0.17353746 1.0000\n Be Be3 1.0 0.66274968 0.90613344 0.8264625400000003 1.0000\n Be Be4 1.0 0.16274968 0.40613344 0.67353746 1.0000\n P P1 1.0 0.66222284 0.58485071 0.6847232000000001 1.0000\n P P2 1.0 0.16222284 0.41514929 0.3152768000000002 1.0000\n P P3 1.0 0.66222284 0.91514929 0.1847232 1.0000\n P P4 1.0 0.16222284 0.08485071 0.8152768 1.0000\n H H1 1.0 0.34506754 0.7218331 0.9877407400000001 1.0000\n H H2 1.0 0.84506754 0.2781669 0.012259260000000004 1.0000\n H H3 1.0 0.34506754 0.7781669 0.48774074000000006 1.0000\n H H4 1.0 0.84506754 0.2218331 0.51225926 1.0000\n H H5 1.0 0.0293902 0.70938955 0.49259016000000005 1.0000\n H H6 1.0 0.5293902 0.29061045 0.50740984 1.0000\n H H7 1.0 0.10225886 0.63482145 0.097967 1.0000\n H H8 1.0 0.60225886 0.36517854999999994 0.902033 1.0000\n H H9 1.0 0.10225886 0.86517855 0.5979670000000001 1.0000\n H H10 1.0 0.60225886 0.13482145 0.402033 1.0000\n H H11 1.0 0.08902444 0.6255738 0.90022567 1.0000\n H H12 1.0 0.5293902 0.20938955 0.00740984 1.0000\n H H13 1.0 0.08902444 0.8744262 0.40022567 1.0000\n H H14 1.0 0.58902444 0.1255738 0.59977433 1.0000\n H H15 1.0 0.0293902 0.79061045 0.99259016 1.0000\n H H16 1.0 0.58902444 0.3744261999999999 0.09977433000000004 1.0000\n N N1 1.0 0.14470198 0.69134106 0.99546139 1.0000\n N N2 1.0 0.64470198 0.30865894 0.00453861 1.0000\n N N3 1.0 0.64470198 0.19134106 0.5045386100000003 1.0000\n N N4 1.0 0.14470198 0.80865894 0.49546139 1.0000\n O O1 1.0 0.96516277 0.9545093999999998 0.7671974500000003 1.0000\n O O2 1.0 0.44941337 0.46309138 0.26408765 1.0000\n O O3 1.0 0.58254189 0.7641872899999999 0.26325452 1.0000\n O O4 1.0 0.58254189 0.73581271 0.76325452 1.0000\n O O5 1.0 0.9494133699999999 0.96309138 0.23591235000000002 1.0000\n O O6 1.0 0.44941337 0.03690862 0.7640876500000003 1.0000\n O O7 1.0 0.65576543 0.60762156 0.51144012 1.0000\n O O8 1.0 0.15576543 0.39237844 0.48855988000000006 1.0000\n O O9 1.0 0.65576543 0.89237844 0.011440120000000002 1.0000\n O O10 1.0 0.15576543 0.10762156 0.9885598800000002 1.0000\n O O11 1.0 0.08254189 0.26418729 0.23674548000000004 1.0000\n O O12 1.0 0.9494133699999999 0.53690862 0.73591235 1.0000\n O O13 1.0 0.96516277 0.5454906 0.26719745 1.0000\n O O14 1.0 0.46516277 0.0454906 0.23280255000000002 1.0000\n O O15 1.0 0.46516277 0.4545094 0.73280255 1.0000\n O O16 1.0 0.08254189 0.23581271 0.7367454800000002 1.0000\n Co Co1 1.0 0.5634957449299999 0.47945028631000003 0.20881095435000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "472db721-ea41-409f-a727-971047ac1b3f", "mp_id": "mp-1078810", "action_prompt": "Insert a Ac atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.04 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Sn2Au4\n_chemical_formula_sum \"Sc4 Sn2 Au4\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Sn2Au4Ac\n_chemical_formula_sum \"Sc4 Sn2 Au4 Ac1\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n Ac Ac1 1.0 0.29720009000000014 0.28974395680000004 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6307ec35-5962-4613-9b9b-4e6bf79b94d1", "mp_id": "mp-1033833", "action_prompt": "Insert a Am atom in the line between atoms at indices 7 and 4, and the inserted atom must be 0.94 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRbMg6O7\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRbMg6O7Am\n_chemical_formula_sum \"Cs1 Rb1 Mg6 O7 Am1\"\n_cell_length_a 8.01571157\n_cell_length_b 5.11553541\n_cell_length_c 5.115538539999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00000357\n_cell_angle_gamma 89.99999846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.43297434999999984 0.9999999 2.9e-07 1.0000\n Rb Rb1 1.0 0.02805636 0.99999984 0.0 1.0000\n Mg Mg1 1.0 0.00207053 0.49999904 0.50000033 1.0000\n Mg Mg2 1.0 0.50894864 0.49999930000000004 0.50000072 1.0000\n Mg Mg3 1.0 0.25270011 0.9999997200000001 0.49999982 1.0000\n Mg Mg4 1.0 0.7522922999999997 0.9999998800000001 0.49999831999999994 1.0000\n Mg Mg5 1.0 0.25270744 0.5000000200000001 0.9999994099999999 1.0000\n Mg Mg6 1.0 0.75230044 0.50000024 0.9999988 1.0000\n O O1 1.0 0.73490709 0.9999999200000002 1.07e-06 1.0000\n O O2 1.0 0.25597759 0.5000004100000001 0.50000039 1.0000\n O O3 1.0 0.75512141 0.50000025 0.50000092 1.0000\n O O4 1.0 0.01118434 1.0300000000000005e-06 0.50000001 1.0000\n O O5 1.0 0.49978034999999993 7e-07 0.50000032 1.0000\n O O6 1.0 0.01119195 0.4999998600000001 0.99999989 1.0000\n O O7 1.0 0.49978709000000004 0.4999998900000001 0.9999997 1.0000\n Am Am1 1.0 0.6653699825799999 0.58700014952 0.9129989774799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "72063e8d-ed79-4e81-ad72-ea05a2ea367f", "mp_id": "mp-9901", "action_prompt": "Insert a He atom in the line between atoms at indices 8 and 11, and the inserted atom must be 1.12 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Co4Si6\n_chemical_formula_sum \"Sc6 Co4 Si6\"\n_cell_length_a 5.34130515\n_cell_length_b 5.34130515\n_cell_length_c 12.802442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 136.87448708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.8570249999999995 0.142975 0.75 1.0000\n Sc Sc2 1.0 0.579864 0.420136 0.613107 1.0000\n Sc Sc3 1.0 0.579864 0.420136 0.886893 1.0000\n Sc Sc4 1.0 0.4201359999999996 0.5798639999999997 0.113107 1.0000\n Sc Sc5 1.0 0.142975 0.857025 0.25 1.0000\n Sc Sc6 1.0 0.4201359999999996 0.5798639999999997 0.386893 1.0000\n Co Co1 1.0 0.284734 0.715266 0.583166 1.0000\n Co Co2 1.0 0.7152659999999996 0.2847339999999998 0.083166 1.0000\n Co Co3 1.0 0.284734 0.715266 0.916834 1.0000\n Co Co4 1.0 0.7152659999999996 0.2847339999999998 0.41683400000000004 1.0000\n Si Si1 1.0 0.836058 0.16394199999999992 0.25 1.0000\n Si Si2 1.0 0.11364499999999972 0.8863549999999997 0.45923 1.0000\n Si Si3 1.0 0.11364499999999972 0.8863549999999997 0.04077 1.0000\n Si Si4 1.0 0.886355 0.11364499999999995 0.54077 1.0000\n Si Si5 1.0 0.16394199999999998 0.836058 0.75 1.0000\n Si Si6 1.0 0.886355 0.11364499999999995 0.9592299999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Co4Si6He\n_chemical_formula_sum \"Sc6 Co4 Si6 He1\"\n_cell_length_a 5.34130515\n_cell_length_b 5.34130515\n_cell_length_c 12.802442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 136.87448708\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.8570249999999995 0.142975 0.75 1.0000\n Sc Sc2 1.0 0.579864 0.420136 0.613107 1.0000\n Sc Sc3 1.0 0.579864 0.420136 0.886893 1.0000\n Sc Sc4 1.0 0.4201359999999996 0.5798639999999997 0.113107 1.0000\n Sc Sc5 1.0 0.142975 0.857025 0.25 1.0000\n Sc Sc6 1.0 0.4201359999999996 0.5798639999999997 0.386893 1.0000\n Co Co1 1.0 0.284734 0.715266 0.583166 1.0000\n Co Co2 1.0 0.7152659999999996 0.2847339999999998 0.083166 1.0000\n Co Co3 1.0 0.284734 0.715266 0.916834 1.0000\n Co Co4 1.0 0.7152659999999996 0.2847339999999998 0.41683400000000004 1.0000\n Si Si1 1.0 0.836058 0.16394199999999992 0.25 1.0000\n Si Si2 1.0 0.11364499999999972 0.8863549999999997 0.45923 1.0000\n Si Si3 1.0 0.11364499999999972 0.8863549999999997 0.04077 1.0000\n Si Si4 1.0 0.886355 0.11364499999999995 0.54077 1.0000\n Si Si5 1.0 0.16394199999999998 0.836058 0.75 1.0000\n Si Si6 1.0 0.886355 0.11364499999999995 0.9592299999999999 1.0000\n He He1 1.0 0.253424713 0.746575287 0.833092468 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b16ae8fe-c61d-4c21-aa8e-80ea352ea14b", "mp_id": "mp-630927", "action_prompt": "Insert a Y atom in the line between atoms at indices 10 and 2, and the inserted atom must be 2.37 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb4SeBr6\n_chemical_formula_sum \"Pb4 Se1 Br6\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb4SeBr6Y\n_chemical_formula_sum \"Pb4 Se1 Br6 Y1\"\n_cell_length_a 9.65353821\n_cell_length_b 9.65353821\n_cell_length_c 10.17135553\n_cell_angle_alpha 59.32996063\n_cell_angle_beta 59.32996063\n_cell_angle_gamma 26.429569669999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.9955599999999994 0.9955600000000001 0.9981280000000001 1.0000\n Pb Pb2 1.0 0.7525789999999998 0.752579 0.018657 1.0000\n Pb Pb3 1.0 0.49552700000000016 0.4955269999999999 0.5357930000000001 1.0000\n Pb Pb4 1.0 0.23313900000000007 0.233139 0.540809 1.0000\n Se Se1 1.0 0.003836999999999959 0.0038370000000000205 0.707431 1.0000\n Br Br1 1.0 0.631713 0.631713 0.835979 1.0000\n Br Br2 1.0 0.36166999999999994 0.36167 0.099791 1.0000\n Br Br3 1.0 0.8713959999999997 0.871396 0.418706 1.0000\n Br Br4 1.0 0.11903100000000001 0.11903100000000001 0.168605 1.0000\n Br Br5 1.0 0.6873549999999998 0.687355 0.382859 1.0000\n Br Br6 1.0 0.3067189999999999 0.306719 0.767883 1.0000\n Y Y1 1.0 0.4528563920000001 0.4528563919999999 0.5882453400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "882798f6-592e-4eea-bbb1-c117e4d4effe", "mp_id": "mp-1213780", "action_prompt": "Insert a Cd atom in the line between atoms at indices 8 and 3, and the inserted atom must be 4.17 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr21Fe2C6\n_chemical_formula_sum \"Cr21 Fe2 C6\"\n_cell_length_a 7.46313307\n_cell_length_b 7.46313307\n_cell_length_c 7.46313307\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.33919 0.0 0.0 1.0000\n Cr Cr2 1.0 0.66081 0.0 0.0 1.0000\n Cr Cr3 1.0 2.975219694495295e-17 0.33919 0.66081 1.0000\n Cr Cr4 1.0 2.380175755596236e-16 0.6608099999999996 0.33919 1.0000\n Cr Cr5 1.0 0.0 0.33919 0.0 1.0000\n Cr Cr6 1.0 0.66081 0.0 0.33919 1.0000\n Cr Cr7 1.0 0.0 0.66081 0.0 1.0000\n Cr Cr8 1.0 0.33918999999999994 0.0 0.66081 1.0000\n Cr Cr9 1.0 0.0 0.0 0.33919 1.0000\n Cr Cr10 1.0 0.0 0.0 0.66081 1.0000\n Cr Cr11 1.0 0.66081 0.33919 0.0 1.0000\n Cr Cr12 1.0 0.33918999999999994 0.66081 0.0 1.0000\n Cr Cr13 1.0 0.38197700000000034 0.3819769999999999 0.38197699999999996 1.0000\n Cr Cr14 1.0 0.6180229999999999 0.618023 0.618023 1.0000\n Cr Cr15 1.0 0.381977 0.38197699999999984 0.854068 1.0000\n Cr Cr16 1.0 0.38197700000000007 0.8540680000000003 0.38197699999999996 1.0000\n Cr Cr17 1.0 0.6180230000000001 0.6180230000000001 0.145932 1.0000\n Cr Cr18 1.0 0.6180230000000001 0.145932 0.618023 1.0000\n Cr Cr19 1.0 0.8540680000000007 0.3819769999999999 0.38197699999999996 1.0000\n Cr Cr20 1.0 0.14593199999999998 0.618023 0.618023 1.0000\n Cr Cr21 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.25 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000001 0.75 0.75 1.0000\n C C1 1.0 0.72299 0.27701 0.27701 1.0000\n C C2 1.0 0.27700999999999987 0.72299 0.72299 1.0000\n C C3 1.0 0.27701 0.72299 0.27701 1.0000\n C C4 1.0 0.7229900000000006 0.27700999999999987 0.72299 1.0000\n C C5 1.0 0.27701000000000003 0.27700999999999987 0.72299 1.0000\n C C6 1.0 0.7229900000000001 0.72299 0.27701 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr21Fe2C6Cd\n_chemical_formula_sum \"Cr21 Fe2 C6 Cd1\"\n_cell_length_a 7.46313307\n_cell_length_b 7.46313307\n_cell_length_c 7.46313307\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.33919 0.0 0.0 1.0000\n Cr Cr2 1.0 0.66081 0.0 0.0 1.0000\n Cr Cr3 1.0 2.975219694495295e-17 0.33919 0.66081 1.0000\n Cr Cr4 1.0 2.380175755596236e-16 0.6608099999999996 0.33919 1.0000\n Cr Cr5 1.0 0.0 0.33919 0.0 1.0000\n Cr Cr6 1.0 0.66081 0.0 0.33919 1.0000\n Cr Cr7 1.0 0.0 0.66081 0.0 1.0000\n Cr Cr8 1.0 0.33918999999999994 0.0 0.66081 1.0000\n Cr Cr9 1.0 0.0 0.0 0.33919 1.0000\n Cr Cr10 1.0 0.0 0.0 0.66081 1.0000\n Cr Cr11 1.0 0.66081 0.33919 0.0 1.0000\n Cr Cr12 1.0 0.33918999999999994 0.66081 0.0 1.0000\n Cr Cr13 1.0 0.38197700000000034 0.3819769999999999 0.38197699999999996 1.0000\n Cr Cr14 1.0 0.6180229999999999 0.618023 0.618023 1.0000\n Cr Cr15 1.0 0.381977 0.38197699999999984 0.854068 1.0000\n Cr Cr16 1.0 0.38197700000000007 0.8540680000000003 0.38197699999999996 1.0000\n Cr Cr17 1.0 0.6180230000000001 0.6180230000000001 0.145932 1.0000\n Cr Cr18 1.0 0.6180230000000001 0.145932 0.618023 1.0000\n Cr Cr19 1.0 0.8540680000000007 0.3819769999999999 0.38197699999999996 1.0000\n Cr Cr20 1.0 0.14593199999999998 0.618023 0.618023 1.0000\n Cr Cr21 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.25 0.25 0.25 1.0000\n Fe Fe2 1.0 0.7500000000000001 0.75 0.75 1.0000\n C C1 1.0 0.72299 0.27701 0.27701 1.0000\n C C2 1.0 0.27700999999999987 0.72299 0.72299 1.0000\n C C3 1.0 0.27701 0.72299 0.27701 1.0000\n C C4 1.0 0.7229900000000006 0.27700999999999987 0.72299 1.0000\n C C5 1.0 0.27701000000000003 0.27700999999999987 0.72299 1.0000\n C C6 1.0 0.7229900000000001 0.72299 0.27701 1.0000\n Cd Cd1 1.0 2.975219694495295e-16 0.5590452599999995 0.33919 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "39be4da6-a7a9-4197-aa5d-916218adfaff", "mp_id": "mp-2223637", "action_prompt": "Insert a Nh atom in the line between atoms at indices 2 and 7, and the inserted atom must be 3.83 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFeCo2O6\n_chemical_formula_sum \"Mg1 Fe1 Co2 O6\"\n_cell_length_a 6.73399449\n_cell_length_b 3.10796893\n_cell_length_c 6.24380314\n_cell_angle_alpha 90.0073151\n_cell_angle_beta 108.12261319\n_cell_angle_gamma 76.60926439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.856927 0.570255 0.42121100000000006 1.0000\n Fe Fe1 1.0 0.351443 0.32399400000000006 0.323935 1.0000\n Co Co1 1.0 0.00511699999999996 0.9973000000000002 0.9929639999999998 1.0000\n Co Co2 1.0 0.642201 0.6792740000000003 0.721038 1.0000\n O O1 1.0 0.026723 0.48711 0.217047 1.0000\n O O2 1.0 0.361954 0.818777 0.542365 1.0000\n O O3 1.0 0.709354 0.14567200000000008 0.9267539999999999 1.0000\n O O4 1.0 0.291267 0.8541650000000002 0.087909 1.0000\n O O5 1.0 0.6693550000000001 0.1645840000000001 0.435632 1.0000\n O O6 1.0 0.955659 0.521368 0.768647 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFeCo2O6Nh\n_chemical_formula_sum \"Mg1 Fe1 Co2 O6 Nh1\"\n_cell_length_a 6.73399449\n_cell_length_b 3.10796893\n_cell_length_c 6.24380314\n_cell_angle_alpha 90.0073151\n_cell_angle_beta 108.12261319\n_cell_angle_gamma 76.60926439\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.856927 0.570255 0.42121100000000006 1.0000\n Fe Fe1 1.0 0.351443 0.32399400000000006 0.323935 1.0000\n Co Co1 1.0 0.00511699999999996 0.9973000000000002 0.9929639999999998 1.0000\n Co Co2 1.0 0.642201 0.6792740000000003 0.721038 1.0000\n O O1 1.0 0.026723 0.48711 0.217047 1.0000\n O O2 1.0 0.361954 0.818777 0.542365 1.0000\n O O3 1.0 0.709354 0.14567200000000008 0.9267539999999999 1.0000\n O O4 1.0 0.291267 0.8541650000000002 0.087909 1.0000\n O O5 1.0 0.6693550000000001 0.1645840000000001 0.435632 1.0000\n O O6 1.0 0.955659 0.521368 0.768647 1.0000\n Nh Nh1 1.0 0.1736593499999999 0.9129934850000001 0.4598866049999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71a78070-08b8-4f8f-bc18-6c8c87f064a0", "mp_id": "mp-2232781", "action_prompt": "Insert a He atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.85 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTi4Pb2O9F2He\n_chemical_formula_sum \"Mg1 Ti4 Pb2 O9 F2 He1\"\n_cell_length_a 3.75899027\n_cell_length_b 8.611130359999999\n_cell_length_c 7.98888701\n_cell_angle_alpha 88.15670280999998\n_cell_angle_beta 76.39283241\n_cell_angle_gamma 77.39294174\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.5 1.0000\n Ti Ti1 1.0 0.33750207 0.11744027 0.2075565900000001 1.0000\n Ti Ti2 1.0 0.66249793 0.88255973 0.7924434100000003 1.0000\n Ti Ti3 1.0 0.3552931300000003 0.7809421400000003 0.50847159 1.0000\n Ti Ti4 1.0 0.6447068700000003 0.21905786000000008 0.4915284100000002 1.0000\n Pb Pb1 1.0 0.9123723999999998 0.31395195 0.8613042500000002 1.0000\n Pb Pb2 1.0 0.08762759999999993 0.68604805 0.1386957500000001 1.0000\n O O1 1.0 0.7985836099999999 0.17078409 0.23204869000000009 1.0000\n O O2 1.0 0.2014163899999999 0.82921591 0.7679513100000004 1.0000\n O O3 1.0 0.14592615999999992 0.2704134600000001 0.43773322000000014 1.0000\n O O4 1.0 0.8540738400000001 0.72958654 0.5622667800000003 1.0000\n O O5 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O6 1.0 0.52591599 0.5933021 0.35486592 1.0000\n O O7 1.0 0.47408401 0.40669790000000006 0.6451340800000004 1.0000\n O O8 1.0 0.35984867999999987 0.93188329 0.34841835000000015 1.0000\n O O9 1.0 0.6401513200000001 0.06811671 0.65158165 1.0000\n F F1 1.0 0.28072682 0.37349724 0.06505011 1.0000\n F F2 1.0 0.7192731799999998 0.62650276 0.93494989 1.0000\n He He1 1.0 0.18357939647999996 0.46770266248000003 0.16513831256000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c88db1c8-0ced-4b68-b569-924313d849c7", "mp_id": "mp-31070", "action_prompt": "Insert a Fe atom in the line between atoms at indices 24 and 7, and the inserted atom must be 3.10 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural As16S18\n_chemical_formula_sum \"As16 S18\"\n_cell_length_a 9.38670426\n_cell_length_b 9.93780597\n_cell_length_c 10.152263380000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.41598904999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.31861471 0.03180502 0.62332648 1.0000\n As As2 1.0 0.18138529 0.03180502 0.37667352 1.0000\n As As3 1.0 0.68138529 0.96819498 0.37667352 1.0000\n As As4 1.0 0.81861471 0.96819498 0.62332648 1.0000\n As As5 1.0 0.06714590999999996 0.31738715999999995 0.55811749 1.0000\n As As6 1.0 0.43285409 0.31738715999999995 0.44188250999999995 1.0000\n As As7 1.0 0.93285409 0.6826128399999998 0.44188250999999995 1.0000\n As As8 1.0 0.56714591 0.6826128399999998 0.55811749 1.0000\n As As9 1.0 0.64981473 0.4173614799999999 0.8344623399999999 1.0000\n As As10 1.0 0.85018527 0.4173614799999999 0.16553765999999998 1.0000\n As As11 1.0 0.35018527 0.58263852 0.16553765999999998 1.0000\n As As12 1.0 0.14981472999999998 0.58263852 0.8344623399999999 1.0000\n As As13 1.0 0.56008966 0.22983188 0.97802342 1.0000\n As As14 1.0 0.9399103400000001 0.22983188 0.02197658 1.0000\n As As15 1.0 0.43991034000000007 0.7701681199999999 0.02197658 1.0000\n As As16 1.0 0.06008966000000007 0.7701681199999999 0.97802342 1.0000\n S S1 1.0 0.50831363 0.16559612 0.60777496 1.0000\n S S2 1.0 0.9916863700000002 0.16559612 0.39222504 1.0000\n S S3 1.0 0.49168636999999993 0.8344038799999999 0.39222504 1.0000\n S S4 1.0 0.008313629999999989 0.8344038799999999 0.60777496 1.0000\n S S5 1.0 0.24999999999999994 0.43552328 0.4999999999999998 1.0000\n S S6 1.0 0.75 0.56447672 0.4999999999999998 1.0000\n S S7 1.0 0.17630417 0.16865202 0.71483839 1.0000\n S S8 1.0 0.32369583 0.16865202 0.28516161 1.0000\n S S9 1.0 0.82369583 0.83134798 0.28516161 1.0000\n S S10 1.0 0.67630417 0.83134798 0.71483839 1.0000\n S S11 1.0 0.86299886 0.3242982599999999 0.81906125 1.0000\n S S12 1.0 0.63700114 0.3242982599999999 0.18093874999999998 1.0000\n S S13 1.0 0.13700114 0.67570174 0.18093874999999998 1.0000\n S S14 1.0 0.36299886 0.67570174 0.81906125 1.0000\n S S15 1.0 0.75 0.55945126 0.0 1.0000\n S S16 1.0 0.25 0.44054873999999994 0.0 1.0000\n S S17 1.0 0.25 0.9113165799999999 0.0 1.0000\n S S18 1.0 0.75 0.08868341999999997 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural As16S18Fe\n_chemical_formula_sum \"As16 S18 Fe1\"\n_cell_length_a 9.38670426\n_cell_length_b 9.93780597\n_cell_length_c 10.152263380000003\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.41598904999998\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0 0.31861471 0.03180502 0.62332648 1.0000\n As As2 1.0 0.18138529 0.03180502 0.37667352 1.0000\n As As3 1.0 0.68138529 0.96819498 0.37667352 1.0000\n As As4 1.0 0.81861471 0.96819498 0.62332648 1.0000\n As As5 1.0 0.06714590999999996 0.31738715999999995 0.55811749 1.0000\n As As6 1.0 0.43285409 0.31738715999999995 0.44188250999999995 1.0000\n As As7 1.0 0.93285409 0.6826128399999998 0.44188250999999995 1.0000\n As As8 1.0 0.56714591 0.6826128399999998 0.55811749 1.0000\n As As9 1.0 0.64981473 0.4173614799999999 0.8344623399999999 1.0000\n As As10 1.0 0.85018527 0.4173614799999999 0.16553765999999998 1.0000\n As As11 1.0 0.35018527 0.58263852 0.16553765999999998 1.0000\n As As12 1.0 0.14981472999999998 0.58263852 0.8344623399999999 1.0000\n As As13 1.0 0.56008966 0.22983188 0.97802342 1.0000\n As As14 1.0 0.9399103400000001 0.22983188 0.02197658 1.0000\n As As15 1.0 0.43991034000000007 0.7701681199999999 0.02197658 1.0000\n As As16 1.0 0.06008966000000007 0.7701681199999999 0.97802342 1.0000\n S S1 1.0 0.50831363 0.16559612 0.60777496 1.0000\n S S2 1.0 0.9916863700000002 0.16559612 0.39222504 1.0000\n S S3 1.0 0.49168636999999993 0.8344038799999999 0.39222504 1.0000\n S S4 1.0 0.008313629999999989 0.8344038799999999 0.60777496 1.0000\n S S5 1.0 0.24999999999999994 0.43552328 0.4999999999999998 1.0000\n S S6 1.0 0.75 0.56447672 0.4999999999999998 1.0000\n S S7 1.0 0.17630417 0.16865202 0.71483839 1.0000\n S S8 1.0 0.32369583 0.16865202 0.28516161 1.0000\n S S9 1.0 0.82369583 0.83134798 0.28516161 1.0000\n S S10 1.0 0.67630417 0.83134798 0.71483839 1.0000\n S S11 1.0 0.86299886 0.3242982599999999 0.81906125 1.0000\n S S12 1.0 0.63700114 0.3242982599999999 0.18093874999999998 1.0000\n S S13 1.0 0.13700114 0.67570174 0.18093874999999998 1.0000\n S S14 1.0 0.36299886 0.67570174 0.81906125 1.0000\n S S15 1.0 0.75 0.55945126 0.0 1.0000\n S S16 1.0 0.25 0.44054873999999994 0.0 1.0000\n S S17 1.0 0.25 0.9113165799999999 0.0 1.0000\n S S18 1.0 0.75 0.08868341999999997 0.0 1.0000\n Fe Fe1 1.0 0.6387233376800001 0.7241099440599998 0.48196279948 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9a1f5ed-467e-451f-9b1c-fd26472df79b", "mp_id": "mp-1246779", "action_prompt": "Insert a Si atom in the line between atoms at indices 21 and 4, and the inserted atom must be 7.13 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Hf4N12\n_chemical_formula_sum \"Ba10 Hf4 N12\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Hf4N12Si\n_chemical_formula_sum \"Ba10 Hf4 N12 Si1\"\n_cell_length_a 6.76065813\n_cell_length_b 7.47593269\n_cell_length_c 14.96414338\n_cell_angle_alpha 89.99999939\n_cell_angle_beta 95.29358311\n_cell_angle_gamma 123.56617759\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0784759999999999 0.7695849999999999 0.9790089999999997 1.0000\n Ba Ba2 1.0 0.9215240000000003 0.6911089999999999 0.520991 1.0000\n Ba Ba3 1.0 0.9215240000000002 0.230415 0.02099099999999999 1.0000\n Ba Ba4 1.0 0.07847599999999993 0.3088909999999999 0.479009 1.0000\n Ba Ba5 1.0 0.30965 0.10577899999999998 0.705935 1.0000\n Ba Ba6 1.0 0.6903499999999999 0.7961289999999998 0.794065 1.0000\n Ba Ba7 1.0 0.69035 0.894221 0.29406499999999985 1.0000\n Ba Ba8 1.0 0.30965 0.20387099999999997 0.20593499999999998 1.0000\n Ba Ba9 1.0 3.284363750619517e-17 0.408078 0.75 1.0000\n Ba Ba10 1.0 0.9999999999999998 0.5919219999999998 0.25 1.0000\n Hf Hf1 1.0 0.5512879999999996 0.9034619999999995 0.5771909999999997 1.0000\n Hf Hf2 1.0 0.44871200000000006 0.352174 0.9228089999999997 1.0000\n Hf Hf3 1.0 0.44871200000000006 0.096538 0.42280899999999993 1.0000\n Hf Hf4 1.0 0.5512879999999999 0.6478259999999998 0.07719099999999995 1.0000\n N N1 1.0 0.8792380000000002 0.960439 0.620746 1.0000\n N N2 1.0 0.120762 0.081201 0.879254 1.0000\n N N3 1.0 0.12076200000000001 0.039561 0.379254 1.0000\n N N4 1.0 0.8792380000000002 0.918799 0.120746 1.0000\n N N5 1.0 0.290791 0.745286 0.662066 1.0000\n N N6 1.0 0.709209 0.4544949999999999 0.837934 1.0000\n N N7 1.0 0.709209 0.254714 0.337934 1.0000\n N N8 1.0 0.290791 0.545505 0.162066 1.0000\n N N9 1.0 0.6018890000000001 0.20257599999999995 0.5561589999999996 1.0000\n N N10 1.0 0.39811099999999966 0.6006869999999996 0.9438409999999997 1.0000\n N N11 1.0 0.398111 0.797424 0.443841 1.0000\n N N12 1.0 0.6018890000000001 0.399313 0.05615899999999998 1.0000\n Si Si1 1.0 0.3060856489999999 0.18888721399999994 0.603143759 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6af5ab3e-7908-497f-9262-fa8e28141aa3", "mp_id": "mp-22642", "action_prompt": "Insert a Mt atom in the line between atoms at indices 26 and 24, and the inserted atom must be 5.07 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr24Se12\n_chemical_formula_sum \"Zr24 Se12\"\n_cell_length_a 3.61959819\n_cell_length_b 12.70888338\n_cell_length_c 15.87225557\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.85091483 0.9766950399999996 1.0000\n Zr Zr2 1.0 0.0 0.14908517 0.02330496 1.0000\n Zr Zr3 1.0 0.5 0.35091483 0.52330496 1.0000\n Zr Zr4 1.0 0.5 0.6490851700000002 0.47669504 1.0000\n Zr Zr5 1.0 0.0 0.9227218500000002 0.7472975699999996 1.0000\n Zr Zr6 1.0 0.0 0.07727815 0.2527024299999998 1.0000\n Zr Zr7 1.0 0.5 0.42272185 0.75270243 1.0000\n Zr Zr8 1.0 0.5 0.57727815 0.2472975699999999 1.0000\n Zr Zr9 1.0 0.0 0.41613821 0.91931806 1.0000\n Zr Zr10 1.0 0.0 0.58386179 0.08068193999999995 1.0000\n Zr Zr11 1.0 0.5 0.91613821 0.5806819399999996 1.0000\n Zr Zr12 1.0 0.5 0.08386179 0.4193180599999998 1.0000\n Zr Zr13 1.0 0.0 0.53259727 0.61056615 1.0000\n Zr Zr14 1.0 0.0 0.4674027300000001 0.38943385 1.0000\n Zr Zr15 1.0 0.5 0.03259627 0.8894338499999996 1.0000\n Zr Zr16 1.0 0.5 0.96740273 0.11056615 1.0000\n Zr Zr17 1.0 0.0 0.20085318 0.7962244 1.0000\n Zr Zr18 1.0 0.0 0.7991468200000001 0.20377559999999992 1.0000\n Zr Zr19 1.0 0.5 0.70085318 0.7037755999999996 1.0000\n Zr Zr20 1.0 0.5 0.29914682 0.29622439999999983 1.0000\n Zr Zr21 1.0 0.0 0.12262396000000003 0.57632372 1.0000\n Zr Zr22 1.0 0.0 0.87737604 0.42367628 1.0000\n Zr Zr23 1.0 0.5 0.6226239600000001 0.9236762799999997 1.0000\n Zr Zr24 1.0 0.5 0.37737604 0.07632372 1.0000\n Se Se1 1.0 0.0 0.57896415 0.79289932 1.0000\n Se Se2 1.0 0.0 0.42103585 0.20710068 1.0000\n Se Se3 1.0 0.5 0.07896415 0.7071006799999997 1.0000\n Se Se4 1.0 0.5 0.92103585 0.29289932 1.0000\n Se Se5 1.0 0.0 0.75364287 0.57992789 1.0000\n Se Se6 1.0 0.0 0.24635713 0.42007210999999983 1.0000\n Se Se7 1.0 0.5 0.2536428700000001 0.9200721099999997 1.0000\n Se Se8 1.0 0.5 0.7463571300000001 0.07992789 1.0000\n Se Se9 1.0 0.0 0.31728789000000013 0.6508240499999997 1.0000\n Se Se10 1.0 0.0 0.68271211 0.34917594999999985 1.0000\n Se Se11 1.0 0.5 0.8172878900000002 0.84917595 1.0000\n Se Se12 1.0 0.5 0.18271211 0.15082405 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr24Se12Mt\n_chemical_formula_sum \"Zr24 Se12 Mt1\"\n_cell_length_a 3.61959819\n_cell_length_b 12.70888338\n_cell_length_c 15.87225557\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.0 0.85091483 0.9766950399999996 1.0000\n Zr Zr2 1.0 0.0 0.14908517 0.02330496 1.0000\n Zr Zr3 1.0 0.5 0.35091483 0.52330496 1.0000\n Zr Zr4 1.0 0.5 0.6490851700000002 0.47669504 1.0000\n Zr Zr5 1.0 0.0 0.9227218500000002 0.7472975699999996 1.0000\n Zr Zr6 1.0 0.0 0.07727815 0.2527024299999998 1.0000\n Zr Zr7 1.0 0.5 0.42272185 0.75270243 1.0000\n Zr Zr8 1.0 0.5 0.57727815 0.2472975699999999 1.0000\n Zr Zr9 1.0 0.0 0.41613821 0.91931806 1.0000\n Zr Zr10 1.0 0.0 0.58386179 0.08068193999999995 1.0000\n Zr Zr11 1.0 0.5 0.91613821 0.5806819399999996 1.0000\n Zr Zr12 1.0 0.5 0.08386179 0.4193180599999998 1.0000\n Zr Zr13 1.0 0.0 0.53259727 0.61056615 1.0000\n Zr Zr14 1.0 0.0 0.4674027300000001 0.38943385 1.0000\n Zr Zr15 1.0 0.5 0.03259627 0.8894338499999996 1.0000\n Zr Zr16 1.0 0.5 0.96740273 0.11056615 1.0000\n Zr Zr17 1.0 0.0 0.20085318 0.7962244 1.0000\n Zr Zr18 1.0 0.0 0.7991468200000001 0.20377559999999992 1.0000\n Zr Zr19 1.0 0.5 0.70085318 0.7037755999999996 1.0000\n Zr Zr20 1.0 0.5 0.29914682 0.29622439999999983 1.0000\n Zr Zr21 1.0 0.0 0.12262396000000003 0.57632372 1.0000\n Zr Zr22 1.0 0.0 0.87737604 0.42367628 1.0000\n Zr Zr23 1.0 0.5 0.6226239600000001 0.9236762799999997 1.0000\n Zr Zr24 1.0 0.5 0.37737604 0.07632372 1.0000\n Se Se1 1.0 0.0 0.57896415 0.79289932 1.0000\n Se Se2 1.0 0.0 0.42103585 0.20710068 1.0000\n Se Se3 1.0 0.5 0.07896415 0.7071006799999997 1.0000\n Se Se4 1.0 0.5 0.92103585 0.29289932 1.0000\n Se Se5 1.0 0.0 0.75364287 0.57992789 1.0000\n Se Se6 1.0 0.0 0.24635713 0.42007210999999983 1.0000\n Se Se7 1.0 0.5 0.2536428700000001 0.9200721099999997 1.0000\n Se Se8 1.0 0.5 0.7463571300000001 0.07992789 1.0000\n Se Se9 1.0 0.0 0.31728789000000013 0.6508240499999997 1.0000\n Se Se10 1.0 0.0 0.68271211 0.34917594999999985 1.0000\n Se Se11 1.0 0.5 0.8172878900000002 0.84917595 1.0000\n Se Se12 1.0 0.5 0.18271211 0.15082405 1.0000\n Mt Mt1 1.0 0.12450000000000003 0.45446415 0.77153545864 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b35f44f3-1a9e-418f-8d8c-23cb3017feb2", "mp_id": "mp-1211929", "action_prompt": "Insert a Hs atom in the line between atoms at indices 29 and 63, and the inserted atom must be 3.69 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Te4Mo8P8O56\n_chemical_formula_sum \"K8 Te4 Mo8 P8 O56\"\n_cell_length_a 8.63677716\n_cell_length_b 11.09218661\n_cell_length_c 12.55253392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02668477 0.21877055 0.30199841 1.0000\n K K2 1.0 0.97331523 0.78122945 0.69800159 1.0000\n K K3 1.0 0.4733152299999999 0.71877055 0.19800159 1.0000\n K K4 1.0 0.02668477 0.28122945 0.69800159 1.0000\n K K5 1.0 0.52668477 0.28122945 0.80199841 1.0000\n K K6 1.0 0.97331523 0.71877055 0.30199841 1.0000\n K K7 1.0 0.4733152299999999 0.78122945 0.80199841 1.0000\n K K8 1.0 0.52668477 0.21877055 0.19800159 1.0000\n Te Te1 1.0 0.13436566 0.25 0.0 1.0000\n Te Te2 1.0 0.86563434 0.7500000000000001 0.0 1.0000\n Te Te3 1.0 0.36563434 0.7500000000000001 0.49999999999999994 1.0000\n Te Te4 1.0 0.63436566 0.25 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.23551344 0.4780597 0.3799184400000001 1.0000\n Mo Mo2 1.0 0.76448656 0.5219403 0.62008156 1.0000\n Mo Mo3 1.0 0.26448656 0.9780597000000001 0.12008156 1.0000\n Mo Mo4 1.0 0.23551344 0.0219403 0.62008156 1.0000\n Mo Mo5 1.0 0.73551344 0.0219403 0.87991844 1.0000\n Mo Mo6 1.0 0.76448656 0.9780597000000001 0.3799184400000001 1.0000\n Mo Mo7 1.0 0.26448656 0.5219403 0.87991844 1.0000\n Mo Mo8 1.0 0.73551344 0.4780597 0.12008156 1.0000\n P P1 1.0 0.35471372 0.006881810000000001 0.36956006 1.0000\n P P2 1.0 0.64528628 0.9931181900000001 0.63043994 1.0000\n P P3 1.0 0.14528628 0.5068818100000001 0.13043994 1.0000\n P P4 1.0 0.35471372 0.49311819 0.63043994 1.0000\n P P5 1.0 0.85471372 0.49311819 0.86956006 1.0000\n P P6 1.0 0.64528628 0.5068818100000001 0.36956006 1.0000\n P P7 1.0 0.14528628 0.9931181900000001 0.86956006 1.0000\n P P8 1.0 0.85471372 0.006881810000000001 0.13043994 1.0000\n O O1 1.0 0.2691743999999999 0.05951509000000001 0.46658565 1.0000\n O O2 1.0 0.7308256 0.94048491 0.53341435 1.0000\n O O3 1.0 0.2308256 0.5595150900000001 0.03341435 1.0000\n O O4 1.0 0.2691743999999999 0.44048491 0.53341435 1.0000\n O O5 1.0 0.7691744 0.44048491 0.9665856500000002 1.0000\n O O6 1.0 0.7308256 0.5595150900000001 0.46658565 1.0000\n O O7 1.0 0.2308256 0.94048491 0.9665856500000002 1.0000\n O O8 1.0 0.7691744 0.05951509000000001 0.03341435 1.0000\n O O9 1.0 0.31126372 0.34370951 0.33772819000000004 1.0000\n O O10 1.0 0.6887362799999998 0.6562904900000001 0.66227181 1.0000\n O O11 1.0 0.18873628 0.84370951 0.16227181 1.0000\n O O12 1.0 0.31126372 0.15629049 0.66227181 1.0000\n O O13 1.0 0.81126372 0.15629049 0.83772819 1.0000\n O O14 1.0 0.6887362799999998 0.84370951 0.33772819000000004 1.0000\n O O15 1.0 0.18873628 0.6562904900000001 0.83772819 1.0000\n O O16 1.0 0.81126372 0.34370951 0.16227181 1.0000\n O O17 1.0 0.02143634 0.05089305 0.12751995 1.0000\n O O18 1.0 0.97856366 0.94910695 0.8724790500000003 1.0000\n O O19 1.0 0.47856366 0.55089305 0.37248005 1.0000\n O O20 1.0 0.02143634 0.44910695000000006 0.8724790500000003 1.0000\n O O21 1.0 0.52143634 0.44910695000000006 0.62752095 1.0000\n O O22 1.0 0.97856366 0.55089305 0.12751995 1.0000\n O O23 1.0 0.47856366 0.94910695 0.62752095 1.0000\n O O24 1.0 0.52143634 0.05089305 0.37248005 1.0000\n O O25 1.0 0.28080512 0.15508156 0.07063626 1.0000\n O O26 1.0 0.7191948799999999 0.8449184400000002 0.92936374 1.0000\n O O27 1.0 0.21919487999999993 0.6550815600000001 0.4293637400000001 1.0000\n O O28 1.0 0.28080512 0.34491844 0.92936374 1.0000\n O O29 1.0 0.78080512 0.34491844 0.57063626 1.0000\n O O30 1.0 0.7191948799999999 0.6550815600000001 0.07063626 1.0000\n O O31 1.0 0.21919487999999993 0.8449184400000002 0.57063626 1.0000\n O O32 1.0 0.78080512 0.15508156 0.4293637400000001 1.0000\n O O33 1.0 0.04203019 0.4515401 0.3774613 1.0000\n O O34 1.0 0.95796981 0.5484599 0.6225387 1.0000\n O O35 1.0 0.45796981 0.9515401 0.1225387 1.0000\n O O36 1.0 0.04203019 0.0484599 0.6225387 1.0000\n O O37 1.0 0.54203019 0.0484599 0.8774613000000001 1.0000\n O O38 1.0 0.95796981 0.9515401 0.3774613 1.0000\n O O39 1.0 0.45796981 0.5484599 0.8774613000000001 1.0000\n O O40 1.0 0.54203019 0.4515401 0.1225387 1.0000\n O O41 1.0 0.27252881 0.05479192 0.26903838 1.0000\n O O42 1.0 0.72747119 0.94520808 0.73096162 1.0000\n O O43 1.0 0.22747119 0.55479192 0.23096162 1.0000\n O O44 1.0 0.27252881 0.44520808000000006 0.73096162 1.0000\n O O45 1.0 0.7725288099999996 0.44520808000000006 0.76903838 1.0000\n O O46 1.0 0.72747119 0.55479192 0.26903838 1.0000\n O O47 1.0 0.22747119 0.94520808 0.76903838 1.0000\n O O48 1.0 0.7725288099999996 0.05479192 0.23096162 1.0000\n O O49 1.0 0.15647037 0.36854716 0.13102892 1.0000\n O O50 1.0 0.84352963 0.63145284 0.86897108 1.0000\n O O51 1.0 0.3435296299999999 0.86854716 0.36897108 1.0000\n O O52 1.0 0.15647037 0.13145284000000002 0.86897108 1.0000\n O O53 1.0 0.65647037 0.13145284000000002 0.63102892 1.0000\n O O54 1.0 0.84352963 0.86854716 0.13102892 1.0000\n O O55 1.0 0.3435296299999999 0.63145284 0.63102892 1.0000\n O O56 1.0 0.65647037 0.36854716 0.36897108 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Te4Mo8P8O56Hs\n_chemical_formula_sum \"K8 Te4 Mo8 P8 O56 Hs1\"\n_cell_length_a 8.63677716\n_cell_length_b 11.09218661\n_cell_length_c 12.55253392\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02668477 0.21877055 0.30199841 1.0000\n K K2 1.0 0.97331523 0.78122945 0.69800159 1.0000\n K K3 1.0 0.4733152299999999 0.71877055 0.19800159 1.0000\n K K4 1.0 0.02668477 0.28122945 0.69800159 1.0000\n K K5 1.0 0.52668477 0.28122945 0.80199841 1.0000\n K K6 1.0 0.97331523 0.71877055 0.30199841 1.0000\n K K7 1.0 0.4733152299999999 0.78122945 0.80199841 1.0000\n K K8 1.0 0.52668477 0.21877055 0.19800159 1.0000\n Te Te1 1.0 0.13436566 0.25 0.0 1.0000\n Te Te2 1.0 0.86563434 0.7500000000000001 0.0 1.0000\n Te Te3 1.0 0.36563434 0.7500000000000001 0.49999999999999994 1.0000\n Te Te4 1.0 0.63436566 0.25 0.49999999999999994 1.0000\n Mo Mo1 1.0 0.23551344 0.4780597 0.3799184400000001 1.0000\n Mo Mo2 1.0 0.76448656 0.5219403 0.62008156 1.0000\n Mo Mo3 1.0 0.26448656 0.9780597000000001 0.12008156 1.0000\n Mo Mo4 1.0 0.23551344 0.0219403 0.62008156 1.0000\n Mo Mo5 1.0 0.73551344 0.0219403 0.87991844 1.0000\n Mo Mo6 1.0 0.76448656 0.9780597000000001 0.3799184400000001 1.0000\n Mo Mo7 1.0 0.26448656 0.5219403 0.87991844 1.0000\n Mo Mo8 1.0 0.73551344 0.4780597 0.12008156 1.0000\n P P1 1.0 0.35471372 0.006881810000000001 0.36956006 1.0000\n P P2 1.0 0.64528628 0.9931181900000001 0.63043994 1.0000\n P P3 1.0 0.14528628 0.5068818100000001 0.13043994 1.0000\n P P4 1.0 0.35471372 0.49311819 0.63043994 1.0000\n P P5 1.0 0.85471372 0.49311819 0.86956006 1.0000\n P P6 1.0 0.64528628 0.5068818100000001 0.36956006 1.0000\n P P7 1.0 0.14528628 0.9931181900000001 0.86956006 1.0000\n P P8 1.0 0.85471372 0.006881810000000001 0.13043994 1.0000\n O O1 1.0 0.2691743999999999 0.05951509000000001 0.46658565 1.0000\n O O2 1.0 0.7308256 0.94048491 0.53341435 1.0000\n O O3 1.0 0.2308256 0.5595150900000001 0.03341435 1.0000\n O O4 1.0 0.2691743999999999 0.44048491 0.53341435 1.0000\n O O5 1.0 0.7691744 0.44048491 0.9665856500000002 1.0000\n O O6 1.0 0.7308256 0.5595150900000001 0.46658565 1.0000\n O O7 1.0 0.2308256 0.94048491 0.9665856500000002 1.0000\n O O8 1.0 0.7691744 0.05951509000000001 0.03341435 1.0000\n O O9 1.0 0.31126372 0.34370951 0.33772819000000004 1.0000\n O O10 1.0 0.6887362799999998 0.6562904900000001 0.66227181 1.0000\n O O11 1.0 0.18873628 0.84370951 0.16227181 1.0000\n O O12 1.0 0.31126372 0.15629049 0.66227181 1.0000\n O O13 1.0 0.81126372 0.15629049 0.83772819 1.0000\n O O14 1.0 0.6887362799999998 0.84370951 0.33772819000000004 1.0000\n O O15 1.0 0.18873628 0.6562904900000001 0.83772819 1.0000\n O O16 1.0 0.81126372 0.34370951 0.16227181 1.0000\n O O17 1.0 0.02143634 0.05089305 0.12751995 1.0000\n O O18 1.0 0.97856366 0.94910695 0.8724790500000003 1.0000\n O O19 1.0 0.47856366 0.55089305 0.37248005 1.0000\n O O20 1.0 0.02143634 0.44910695000000006 0.8724790500000003 1.0000\n O O21 1.0 0.52143634 0.44910695000000006 0.62752095 1.0000\n O O22 1.0 0.97856366 0.55089305 0.12751995 1.0000\n O O23 1.0 0.47856366 0.94910695 0.62752095 1.0000\n O O24 1.0 0.52143634 0.05089305 0.37248005 1.0000\n O O25 1.0 0.28080512 0.15508156 0.07063626 1.0000\n O O26 1.0 0.7191948799999999 0.8449184400000002 0.92936374 1.0000\n O O27 1.0 0.21919487999999993 0.6550815600000001 0.4293637400000001 1.0000\n O O28 1.0 0.28080512 0.34491844 0.92936374 1.0000\n O O29 1.0 0.78080512 0.34491844 0.57063626 1.0000\n O O30 1.0 0.7191948799999999 0.6550815600000001 0.07063626 1.0000\n O O31 1.0 0.21919487999999993 0.8449184400000002 0.57063626 1.0000\n O O32 1.0 0.78080512 0.15508156 0.4293637400000001 1.0000\n O O33 1.0 0.04203019 0.4515401 0.3774613 1.0000\n O O34 1.0 0.95796981 0.5484599 0.6225387 1.0000\n O O35 1.0 0.45796981 0.9515401 0.1225387 1.0000\n O O36 1.0 0.04203019 0.0484599 0.6225387 1.0000\n O O37 1.0 0.54203019 0.0484599 0.8774613000000001 1.0000\n O O38 1.0 0.95796981 0.9515401 0.3774613 1.0000\n O O39 1.0 0.45796981 0.5484599 0.8774613000000001 1.0000\n O O40 1.0 0.54203019 0.4515401 0.1225387 1.0000\n O O41 1.0 0.27252881 0.05479192 0.26903838 1.0000\n O O42 1.0 0.72747119 0.94520808 0.73096162 1.0000\n O O43 1.0 0.22747119 0.55479192 0.23096162 1.0000\n O O44 1.0 0.27252881 0.44520808000000006 0.73096162 1.0000\n O O45 1.0 0.7725288099999996 0.44520808000000006 0.76903838 1.0000\n O O46 1.0 0.72747119 0.55479192 0.26903838 1.0000\n O O47 1.0 0.22747119 0.94520808 0.76903838 1.0000\n O O48 1.0 0.7725288099999996 0.05479192 0.23096162 1.0000\n O O49 1.0 0.15647037 0.36854716 0.13102892 1.0000\n O O50 1.0 0.84352963 0.63145284 0.86897108 1.0000\n O O51 1.0 0.3435296299999999 0.86854716 0.36897108 1.0000\n O O52 1.0 0.15647037 0.13145284000000002 0.86897108 1.0000\n O O53 1.0 0.65647037 0.13145284000000002 0.63102892 1.0000\n O O54 1.0 0.84352963 0.86854716 0.13102892 1.0000\n O O55 1.0 0.3435296299999999 0.63145284 0.63102892 1.0000\n O O56 1.0 0.65647037 0.36854716 0.36897108 1.0000\n Hs Hs1 1.0 0.51178865962 0.65682095682 0.5617558933 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78a417fe-305f-4986-8923-00f24ec81549", "mp_id": "mp-1223393", "action_prompt": "Insert a Rb atom in the line between atoms at indices 8 and 2, and the inserted atom must be 4.12 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural KRb2WO3F3\n_chemical_formula_sum \"K1 Rb2 W1 O3 F3\"\n_cell_length_a 6.49814455\n_cell_length_b 6.46553491\n_cell_length_c 6.42784386\n_cell_angle_alpha 60.52792831\n_cell_angle_beta 60.02307602\n_cell_angle_gamma 59.44899567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.502249 0.502249 0.497751 1.0000\n Rb Rb1 1.0 0.758598 0.7585980000000001 0.741402 1.0000\n Rb Rb2 1.0 0.25859800000000005 0.258598 0.241402 1.0000\n W W1 1.0 0.016751999999999986 0.01675199999999999 0.983248 1.0000\n O O1 1.0 0.18656700000000012 0.780216 0.8134329999999999 1.0000\n O O2 1.0 0.213088 0.21308800000000003 0.786912 1.0000\n O O3 1.0 0.780216 0.186567 0.219784 1.0000\n F F1 1.0 0.22116199999999997 0.78128 0.21872 1.0000\n F F2 1.0 0.7814910000000002 0.781491 0.21850899999999998 1.0000\n F F3 1.0 0.7812799999999992 0.22116200000000003 0.778838 1.0000\n", "output": "data_image0\n_chemical_formula_structural KRb2WO3F3Rb\n_chemical_formula_sum \"K1 Rb3 W1 O3 F3\"\n_cell_length_a 6.49814455\n_cell_length_b 6.46553491\n_cell_length_c 6.42784386\n_cell_angle_alpha 60.52792831\n_cell_angle_beta 60.02307602\n_cell_angle_gamma 59.44899567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.502249 0.502249 0.497751 1.0000\n Rb Rb1 1.0 0.758598 0.7585980000000001 0.741402 1.0000\n Rb Rb2 1.0 0.25859800000000005 0.258598 0.241402 1.0000\n W W1 1.0 0.016751999999999986 0.01675199999999999 0.983248 1.0000\n O O1 1.0 0.18656700000000012 0.780216 0.8134329999999999 1.0000\n O O2 1.0 0.213088 0.21308800000000003 0.786912 1.0000\n O O3 1.0 0.780216 0.186567 0.219784 1.0000\n F F1 1.0 0.22116199999999997 0.78128 0.21872 1.0000\n F F2 1.0 0.7814910000000002 0.781491 0.21850899999999998 1.0000\n F F3 1.0 0.7812799999999992 0.22116200000000003 0.778838 1.0000\n Rb Rb3 1.0 0.4102369700000001 0.41023697 0.23476302999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7fa9574-0e5e-4209-ac00-db59fce750c1", "mp_id": "mp-1276118", "action_prompt": "Insert a Re atom in the line between atoms at indices 23 and 5, and the inserted atom must be 1.70 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Y4Co4O16\n_chemical_formula_sum \"Sr4 Y4 Co4 O16\"\n_cell_length_a 6.82662412\n_cell_length_b 7.656220570000001\n_cell_length_c 8.49591655\n_cell_angle_alpha 116.01055158\n_cell_angle_beta 68.13609192\n_cell_angle_gamma 106.15056943\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.291971 0.412177 0.177078 1.0000\n Sr Sr2 1.0 0.29608399999999985 0.9107589999999997 0.173538 1.0000\n Sr Sr3 1.0 0.293045 0.156157 0.675237 1.0000\n Sr Sr4 1.0 0.297744 0.6673719999999996 0.677032 1.0000\n Y Y1 1.0 0.726072 0.565553 0.808338 1.0000\n Y Y2 1.0 0.7247899999999999 0.11360699999999989 0.8226749999999999 1.0000\n Y Y3 1.0 0.7078669999999998 0.3395179999999998 0.323661 1.0000\n Y Y4 1.0 0.7160879999999996 0.848815 0.327305 1.0000\n Co Co1 1.0 0.9675889999999998 0.9972159999999999 0.011549999999999994 1.0000\n Co Co2 1.0 0.9768389999999996 0.7455079999999997 0.501141 1.0000\n Co Co3 1.0 0.004531999999999903 0.5000949999999997 0.001373 1.0000\n Co Co4 1.0 0.01628000000000008 0.25299699999999997 0.4935479999999998 1.0000\n O O1 1.0 0.6747659999999998 0.4263609999999997 0.066641 1.0000\n O O2 1.0 0.662643 0.004080999999999998 0.155966 1.0000\n O O3 1.0 0.677192 0.23321399999999998 0.594978 1.0000\n O O4 1.0 0.6660489999999999 0.6634279999999997 0.512481 1.0000\n O O5 1.0 0.37746099999999994 0.5555439999999999 0.9079559999999998 1.0000\n O O6 1.0 0.38028599999999985 0.029626000000000045 0.890094 1.0000\n O O7 1.0 0.35417399999999993 0.2936089999999998 0.41499499999999984 1.0000\n O O8 1.0 0.36502599999999974 0.8084039999999997 0.420978 1.0000\n O O9 1.0 0.0011210000000000935 0.3771529999999997 0.7515139999999997 1.0000\n O O10 1.0 0.8842349999999998 0.8605799999999999 0.778225 1.0000\n O O11 1.0 0.007946999999999994 0.125078 0.257417 1.0000\n O O12 1.0 0.01125600000000001 0.624626 0.23608299999999993 1.0000\n O O13 1.0 0.9574819999999998 0.7477579999999997 0.005526 1.0000\n O O14 1.0 0.0011460000000000198 0.237333 0.995422 1.0000\n O O15 1.0 0.994693 0.5108779999999999 0.505885 1.0000\n O O16 1.0 0.965623 0.9925589999999994 0.513363 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Y4Co4O16Re\n_chemical_formula_sum \"Sr4 Y4 Co4 O16 Re1\"\n_cell_length_a 6.82662412\n_cell_length_b 7.656220570000001\n_cell_length_c 8.49591655\n_cell_angle_alpha 116.01055158\n_cell_angle_beta 68.13609192\n_cell_angle_gamma 106.15056943\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.291971 0.412177 0.177078 1.0000\n Sr Sr2 1.0 0.29608399999999985 0.9107589999999997 0.173538 1.0000\n Sr Sr3 1.0 0.293045 0.156157 0.675237 1.0000\n Sr Sr4 1.0 0.297744 0.6673719999999996 0.677032 1.0000\n Y Y1 1.0 0.726072 0.565553 0.808338 1.0000\n Y Y2 1.0 0.7247899999999999 0.11360699999999989 0.8226749999999999 1.0000\n Y Y3 1.0 0.7078669999999998 0.3395179999999998 0.323661 1.0000\n Y Y4 1.0 0.7160879999999996 0.848815 0.327305 1.0000\n Co Co1 1.0 0.9675889999999998 0.9972159999999999 0.011549999999999994 1.0000\n Co Co2 1.0 0.9768389999999996 0.7455079999999997 0.501141 1.0000\n Co Co3 1.0 0.004531999999999903 0.5000949999999997 0.001373 1.0000\n Co Co4 1.0 0.01628000000000008 0.25299699999999997 0.4935479999999998 1.0000\n O O1 1.0 0.6747659999999998 0.4263609999999997 0.066641 1.0000\n O O2 1.0 0.662643 0.004080999999999998 0.155966 1.0000\n O O3 1.0 0.677192 0.23321399999999998 0.594978 1.0000\n O O4 1.0 0.6660489999999999 0.6634279999999997 0.512481 1.0000\n O O5 1.0 0.37746099999999994 0.5555439999999999 0.9079559999999998 1.0000\n O O6 1.0 0.38028599999999985 0.029626000000000045 0.890094 1.0000\n O O7 1.0 0.35417399999999993 0.2936089999999998 0.41499499999999984 1.0000\n O O8 1.0 0.36502599999999974 0.8084039999999997 0.420978 1.0000\n O O9 1.0 0.0011210000000000935 0.3771529999999997 0.7515139999999997 1.0000\n O O10 1.0 0.8842349999999998 0.8605799999999999 0.778225 1.0000\n O O11 1.0 0.007946999999999994 0.125078 0.257417 1.0000\n O O12 1.0 0.01125600000000001 0.624626 0.23608299999999993 1.0000\n O O13 1.0 0.9574819999999998 0.7477579999999997 0.005526 1.0000\n O O14 1.0 0.0011460000000000198 0.237333 0.995422 1.0000\n O O15 1.0 0.994693 0.5108779999999999 0.505885 1.0000\n O O16 1.0 0.965623 0.9925589999999994 0.513363 1.0000\n Re Re1 1.0 0.12684850799999997 0.541840922 0.331110904 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a04b8416-7c77-440d-9657-91d09bf46d44", "mp_id": "mp-2218909", "action_prompt": "Insert a Sg atom in the line between atoms at indices 8 and 9, and the inserted atom must be 1.60 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3MgMn2O7\n_chemical_formula_sum \"Sr3 Mg1 Mn2 O7\"\n_cell_length_a 3.77905617\n_cell_length_b 3.77905562\n_cell_length_c 13.01065664\n_cell_angle_alpha 98.35055135\n_cell_angle_beta 98.35055005\n_cell_angle_gamma 90.00000523999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999989999999999 0.49999999999999994 0.0 1.0000\n Sr Sr2 1.0 0.34223100000000006 0.34223300000000006 0.6844650000000001 1.0000\n Sr Sr3 1.0 0.6577689999999997 0.657767 0.315534 1.0000\n Mg Mg1 1.0 0.7499999999999997 0.25 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.08096999999999999 0.08097 0.16194 1.0000\n Mn Mn2 1.0 0.9190299999999998 0.91903 0.83806 1.0000\n O O1 1.0 0.9057880000000001 0.40578900000000007 0.8115790000000002 1.0000\n O O2 1.0 0.4080250000000001 0.908025 0.8160500000000002 1.0000\n O O3 1.0 0.091976 0.591975 0.18395 1.0000\n O O4 1.0 0.594211 0.09421100000000002 0.18842100000000003 1.0000\n O O5 1.0 0.790748 0.79075 0.581498 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.20925 0.20925 0.418502 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3MgMn2O7Sg\n_chemical_formula_sum \"Sr3 Mg1 Mn2 O7 Sg1\"\n_cell_length_a 3.77905617\n_cell_length_b 3.77905562\n_cell_length_c 13.01065664\n_cell_angle_alpha 98.35055135\n_cell_angle_beta 98.35055005\n_cell_angle_gamma 90.00000523999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.4999989999999999 0.49999999999999994 0.0 1.0000\n Sr Sr2 1.0 0.34223100000000006 0.34223300000000006 0.6844650000000001 1.0000\n Sr Sr3 1.0 0.6577689999999997 0.657767 0.315534 1.0000\n Mg Mg1 1.0 0.7499999999999997 0.25 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.08096999999999999 0.08097 0.16194 1.0000\n Mn Mn2 1.0 0.9190299999999998 0.91903 0.83806 1.0000\n O O1 1.0 0.9057880000000001 0.40578900000000007 0.8115790000000002 1.0000\n O O2 1.0 0.4080250000000001 0.908025 0.8160500000000002 1.0000\n O O3 1.0 0.091976 0.591975 0.18395 1.0000\n O O4 1.0 0.594211 0.09421100000000002 0.18842100000000003 1.0000\n O O5 1.0 0.790748 0.79075 0.581498 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.20925 0.20925 0.418502 1.0000\n Sg Sg1 1.0 0.39231253000000005 0.294312128 0.186623658 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6f93f1d7-e75e-4e35-a385-3fd27f14d5c6", "mp_id": "mp-1043960", "action_prompt": "Insert a Bh atom in the line between atoms at indices 23 and 38, and the inserted atom must be 3.28 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ti4P8O28\n_chemical_formula_sum \"Mg4 Ti4 P8 O28\"\n_cell_length_a 8.631157\n_cell_length_b 7.049351\n_cell_length_c 9.23377178\n_cell_angle_alpha 66.35873965999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.939842 0.6963959999999999 0.182109 1.0000\n Mg Mg2 1.0 0.439842 0.30360399999999993 0.31789100000000015 1.0000\n Mg Mg3 1.0 0.560158 0.6963959999999999 0.682109 1.0000\n Mg Mg4 1.0 0.060157999999999996 0.30360399999999993 0.817891 1.0000\n Ti Ti1 1.0 0.069455 0.222883 0.401474 1.0000\n Ti Ti2 1.0 0.930545 0.777117 0.598526 1.0000\n Ti Ti3 1.0 0.569455 0.777117 0.098526 1.0000\n Ti Ti4 1.0 0.430545 0.222883 0.901474 1.0000\n P P1 1.0 0.738816 0.063269 0.751764 1.0000\n P P2 1.0 0.221352 0.526871 0.03581100000000002 1.0000\n P P3 1.0 0.761184 0.06326899999999999 0.251764 1.0000\n P P4 1.0 0.278648 0.5268709999999999 0.5358110000000003 1.0000\n P P5 1.0 0.238816 0.9367309999999998 0.7482360000000002 1.0000\n P P6 1.0 0.721352 0.4731289999999999 0.464189 1.0000\n P P7 1.0 0.7786479999999998 0.473129 0.964189 1.0000\n P P8 1.0 0.261184 0.936731 0.248236 1.0000\n O O1 1.0 0.17457 0.7481429999999999 0.904394 1.0000\n O O2 1.0 0.6071289999999999 0.11773300000000002 0.301977 1.0000\n O O3 1.0 0.892871 0.11773299999999995 0.801977 1.0000\n O O4 1.0 0.381632 0.5425640000000003 0.104047 1.0000\n O O5 1.0 0.82543 0.251857 0.095606 1.0000\n O O6 1.0 0.109351 0.971815 0.6256390000000001 1.0000\n O O7 1.0 0.6183679999999999 0.457436 0.895953 1.0000\n O O8 1.0 0.090519 0.484684 0.158558 1.0000\n O O9 1.0 0.276822 0.3730649999999998 0.4550540000000002 1.0000\n O O10 1.0 0.890649 0.028184999999999967 0.37436100000000005 1.0000\n O O11 1.0 0.390649 0.971815 0.125639 1.0000\n O O12 1.0 0.759003 0.880822 0.19971 1.0000\n O O13 1.0 0.259003 0.11917799999999994 0.30029000000000017 1.0000\n O O14 1.0 0.32543 0.7481429999999999 0.404394 1.0000\n O O15 1.0 0.609351 0.028184999999999998 0.874361 1.0000\n O O16 1.0 0.107129 0.882267 0.198023 1.0000\n O O17 1.0 0.24099699999999996 0.11917799999999996 0.80029 1.0000\n O O18 1.0 0.909481 0.5153159999999997 0.8414420000000004 1.0000\n O O19 1.0 0.223178 0.3730649999999999 0.955054 1.0000\n O O20 1.0 0.776822 0.626935 0.044946 1.0000\n O O21 1.0 0.881632 0.45743600000000006 0.395953 1.0000\n O O22 1.0 0.409481 0.48468400000000006 0.658558 1.0000\n O O23 1.0 0.5905189999999999 0.515316 0.341442 1.0000\n O O24 1.0 0.392871 0.8822669999999999 0.698023 1.0000\n O O25 1.0 0.7409969999999999 0.880822 0.69971 1.0000\n O O26 1.0 0.11836800000000001 0.5425640000000003 0.604047 1.0000\n O O27 1.0 0.723178 0.626935 0.544946 1.0000\n O O28 1.0 0.67457 0.251857 0.595606 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ti4P8O28Bh\n_chemical_formula_sum \"Mg4 Ti4 P8 O28 Bh1\"\n_cell_length_a 8.631157\n_cell_length_b 7.049351\n_cell_length_c 9.23377178\n_cell_angle_alpha 66.35873965999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.939842 0.6963959999999999 0.182109 1.0000\n Mg Mg2 1.0 0.439842 0.30360399999999993 0.31789100000000015 1.0000\n Mg Mg3 1.0 0.560158 0.6963959999999999 0.682109 1.0000\n Mg Mg4 1.0 0.060157999999999996 0.30360399999999993 0.817891 1.0000\n Ti Ti1 1.0 0.069455 0.222883 0.401474 1.0000\n Ti Ti2 1.0 0.930545 0.777117 0.598526 1.0000\n Ti Ti3 1.0 0.569455 0.777117 0.098526 1.0000\n Ti Ti4 1.0 0.430545 0.222883 0.901474 1.0000\n P P1 1.0 0.738816 0.063269 0.751764 1.0000\n P P2 1.0 0.221352 0.526871 0.03581100000000002 1.0000\n P P3 1.0 0.761184 0.06326899999999999 0.251764 1.0000\n P P4 1.0 0.278648 0.5268709999999999 0.5358110000000003 1.0000\n P P5 1.0 0.238816 0.9367309999999998 0.7482360000000002 1.0000\n P P6 1.0 0.721352 0.4731289999999999 0.464189 1.0000\n P P7 1.0 0.7786479999999998 0.473129 0.964189 1.0000\n P P8 1.0 0.261184 0.936731 0.248236 1.0000\n O O1 1.0 0.17457 0.7481429999999999 0.904394 1.0000\n O O2 1.0 0.6071289999999999 0.11773300000000002 0.301977 1.0000\n O O3 1.0 0.892871 0.11773299999999995 0.801977 1.0000\n O O4 1.0 0.381632 0.5425640000000003 0.104047 1.0000\n O O5 1.0 0.82543 0.251857 0.095606 1.0000\n O O6 1.0 0.109351 0.971815 0.6256390000000001 1.0000\n O O7 1.0 0.6183679999999999 0.457436 0.895953 1.0000\n O O8 1.0 0.090519 0.484684 0.158558 1.0000\n O O9 1.0 0.276822 0.3730649999999998 0.4550540000000002 1.0000\n O O10 1.0 0.890649 0.028184999999999967 0.37436100000000005 1.0000\n O O11 1.0 0.390649 0.971815 0.125639 1.0000\n O O12 1.0 0.759003 0.880822 0.19971 1.0000\n O O13 1.0 0.259003 0.11917799999999994 0.30029000000000017 1.0000\n O O14 1.0 0.32543 0.7481429999999999 0.404394 1.0000\n O O15 1.0 0.609351 0.028184999999999998 0.874361 1.0000\n O O16 1.0 0.107129 0.882267 0.198023 1.0000\n O O17 1.0 0.24099699999999996 0.11917799999999996 0.80029 1.0000\n O O18 1.0 0.909481 0.5153159999999997 0.8414420000000004 1.0000\n O O19 1.0 0.223178 0.3730649999999999 0.955054 1.0000\n O O20 1.0 0.776822 0.626935 0.044946 1.0000\n O O21 1.0 0.881632 0.45743600000000006 0.395953 1.0000\n O O22 1.0 0.409481 0.48468400000000006 0.658558 1.0000\n O O23 1.0 0.5905189999999999 0.515316 0.341442 1.0000\n O O24 1.0 0.392871 0.8822669999999999 0.698023 1.0000\n O O25 1.0 0.7409969999999999 0.880822 0.69971 1.0000\n O O26 1.0 0.11836800000000001 0.5425640000000003 0.604047 1.0000\n O O27 1.0 0.723178 0.626935 0.544946 1.0000\n O O28 1.0 0.67457 0.251857 0.595606 1.0000\n Bh Bh1 1.0 0.4415189999999999 0.506187664 0.286942568 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "919b17fe-916f-4d49-bb22-8b4afb26b8e9", "mp_id": "mp-22781", "action_prompt": "Insert a He atom in the line between atoms at indices 10 and 18, and the inserted atom must be 1.14 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Ge4O16\n_chemical_formula_sum \"Mn8 Ge4 O16\"\n_cell_length_a 8.178338\n_cell_length_b 8.178338\n_cell_length_c 8.178338\n_cell_angle_alpha 136.07069021\n_cell_angle_beta 114.18747095\n_cell_angle_gamma 82.53503784\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.782062 0.75 0.03206199999999999 1.0000\n Mn Mn4 1.0 0.21793799999999997 0.24999999999999978 0.9679379999999999 1.0000\n Mn Mn5 1.0 0.6229950000000002 0.622995 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.377005 0.8770050000000004 0.0 1.0000\n Mn Mn7 1.0 0.6229950000000002 0.122995 0.0 1.0000\n Mn Mn8 1.0 0.377005 0.377005 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.26496099999999995 0.881032 0.383929 1.0000\n Ge Ge2 1.0 0.735039 0.11896800000000003 0.616071 1.0000\n Ge Ge3 1.0 0.00289699999999996 0.618968 0.383929 1.0000\n Ge Ge4 1.0 0.9971029999999999 0.381032 0.616071 1.0000\n O O1 1.0 0.627681 0.880783 0.262349 1.0000\n O O2 1.0 0.372319 0.634668 0.253102 1.0000\n O O3 1.0 0.881565 0.6192170000000001 0.746898 1.0000\n O O4 1.0 0.11843399999999986 0.8653319999999999 0.7376509999999998 1.0000\n O O5 1.0 0.3723189999999999 0.11921699999999995 0.7376509999999998 1.0000\n O O6 1.0 0.627681 0.3653320000000003 0.746898 1.0000\n O O7 1.0 0.11843499999999997 0.38078300000000015 0.253102 1.0000\n O O8 1.0 0.881565 0.134668 0.262349 1.0000\n O O9 1.0 0.762027 0.507978 0.254049 1.0000\n O O10 1.0 0.237973 0.492022 0.745951 1.0000\n O O11 1.0 0.2460710000000001 0.9920220000000001 0.254049 1.0000\n O O12 1.0 0.753929 0.007977999999999989 0.745951 1.0000\n O O13 1.0 0.53614 0.75 0.78614 1.0000\n O O14 1.0 0.46386 0.25 0.21386 1.0000\n O O15 1.0 0.9695499999999999 0.25 0.71955 1.0000\n O O16 1.0 0.030449999999999974 0.75 0.2804499999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Ge4O16He\n_chemical_formula_sum \"Mn8 Ge4 O16 He1\"\n_cell_length_a 8.178338\n_cell_length_b 8.178338\n_cell_length_c 8.178338\n_cell_angle_alpha 136.07069021\n_cell_angle_beta 114.18747095\n_cell_angle_gamma 82.53503784\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mn Mn3 1.0 0.782062 0.75 0.03206199999999999 1.0000\n Mn Mn4 1.0 0.21793799999999997 0.24999999999999978 0.9679379999999999 1.0000\n Mn Mn5 1.0 0.6229950000000002 0.622995 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.377005 0.8770050000000004 0.0 1.0000\n Mn Mn7 1.0 0.6229950000000002 0.122995 0.0 1.0000\n Mn Mn8 1.0 0.377005 0.377005 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.26496099999999995 0.881032 0.383929 1.0000\n Ge Ge2 1.0 0.735039 0.11896800000000003 0.616071 1.0000\n Ge Ge3 1.0 0.00289699999999996 0.618968 0.383929 1.0000\n Ge Ge4 1.0 0.9971029999999999 0.381032 0.616071 1.0000\n O O1 1.0 0.627681 0.880783 0.262349 1.0000\n O O2 1.0 0.372319 0.634668 0.253102 1.0000\n O O3 1.0 0.881565 0.6192170000000001 0.746898 1.0000\n O O4 1.0 0.11843399999999986 0.8653319999999999 0.7376509999999998 1.0000\n O O5 1.0 0.3723189999999999 0.11921699999999995 0.7376509999999998 1.0000\n O O6 1.0 0.627681 0.3653320000000003 0.746898 1.0000\n O O7 1.0 0.11843499999999997 0.38078300000000015 0.253102 1.0000\n O O8 1.0 0.881565 0.134668 0.262349 1.0000\n O O9 1.0 0.762027 0.507978 0.254049 1.0000\n O O10 1.0 0.237973 0.492022 0.745951 1.0000\n O O11 1.0 0.2460710000000001 0.9920220000000001 0.254049 1.0000\n O O12 1.0 0.753929 0.007977999999999989 0.745951 1.0000\n O O13 1.0 0.53614 0.75 0.78614 1.0000\n O O14 1.0 0.46386 0.25 0.21386 1.0000\n O O15 1.0 0.9695499999999999 0.25 0.71955 1.0000\n O O16 1.0 0.030449999999999974 0.75 0.2804499999999999 1.0000\n He He1 1.0 0.07684131999999996 0.4665296 0.30019972 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86519078-e022-4e9d-b402-1b48b5a0d6a3", "mp_id": "mp-608777", "action_prompt": "Insert a He atom in the line between atoms at indices 7 and 0, and the inserted atom must be 2.89 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2In4As4\n_chemical_formula_sum \"Eu2 In4 As4\"\n_cell_length_a 4.23915125\n_cell_length_b 4.23796063\n_cell_length_c 17.92034937\n_cell_angle_alpha 89.93312099999999\n_cell_angle_beta 90.00959015000001\n_cell_angle_gamma 119.98732054\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9999839999999999 5.350999999999971e-05 0.49999995 1.0000\n Eu Eu2 1.0 0.9999869199999999 0.9999268799999997 0.99999611 1.0000\n In In1 1.0 0.3331851 0.66846284 0.8279771199999997 1.0000\n In In2 1.0 0.6680337800000001 0.33556963 0.32796607 1.0000\n In In3 1.0 0.6668344 0.33135392 0.17202203999999996 1.0000\n In In4 1.0 0.33194685 0.66462017 0.6720336699999998 1.0000\n As As1 1.0 0.66605925 0.3323633999999999 0.60602239 1.0000\n As As2 1.0 0.66648636 0.33425002 0.8939686299999999 1.0000\n As As3 1.0 0.3335023 0.66558253 0.10604234 1.0000\n As As4 1.0 0.3339820499999999 0.6678150999999999 0.3939716699999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2In4As4He\n_chemical_formula_sum \"Eu2 In4 As4 He1\"\n_cell_length_a 4.23915125\n_cell_length_b 4.23796063\n_cell_length_c 17.92034937\n_cell_angle_alpha 89.93312099999999\n_cell_angle_beta 90.00959015000001\n_cell_angle_gamma 119.98732054\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.9999839999999999 5.350999999999971e-05 0.49999995 1.0000\n Eu Eu2 1.0 0.9999869199999999 0.9999268799999997 0.99999611 1.0000\n In In1 1.0 0.3331851 0.66846284 0.8279771199999997 1.0000\n In In2 1.0 0.6680337800000001 0.33556963 0.32796607 1.0000\n In In3 1.0 0.6668344 0.33135392 0.17202203999999996 1.0000\n In In4 1.0 0.33194685 0.66462017 0.6720336699999998 1.0000\n As As1 1.0 0.66605925 0.3323633999999999 0.60602239 1.0000\n As As2 1.0 0.66648636 0.33425002 0.8939686299999999 1.0000\n As As3 1.0 0.3335023 0.66558253 0.10604234 1.0000\n As As4 1.0 0.3339820499999999 0.6678150999999999 0.3939716699999999 1.0000\n He He1 1.0 0.79521644904 0.20525016714 0.74189671952 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ca454ea-1f5b-434f-86dd-07a91fb03356", "mp_id": "mp-2232162", "action_prompt": "Insert a La atom in the line between atoms at indices 12 and 10, and the inserted atom must be 1.30 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgNb4O10\n_chemical_formula_sum \"Mg1 Nb4 O10\"\n_cell_length_a 8.30773142\n_cell_length_b 3.932432\n_cell_length_c 6.61144076\n_cell_angle_alpha 90.0\n_cell_angle_beta 87.61814272000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.418313 0.25 0.664077 1.0000\n Nb Nb1 1.0 0.068581 0.25 0.8172509999999998 1.0000\n Nb Nb2 1.0 0.261149 0.25 0.257132 1.0000\n Nb Nb3 1.0 0.7413940000000003 0.75 0.737646 1.0000\n Nb Nb4 1.0 0.924451 0.75 0.19236699999999998 1.0000\n O O1 1.0 0.016276000000000002 0.75 0.829087 1.0000\n O O2 1.0 0.17801000000000008 0.25 0.553717 1.0000\n O O3 1.0 0.1885640000000001 0.75 0.23259899999999992 1.0000\n O O4 1.0 0.281407 0.25 0.934808 1.0000\n O O5 1.0 0.460416 0.25 0.354032 1.0000\n O O6 1.0 0.520243 0.75 0.698098 1.0000\n O O7 1.0 0.737474 0.75 0.043424999999999984 1.0000\n O O8 1.0 0.809539 0.25 0.751599 1.0000\n O O9 1.0 0.8379230000000002 0.75 0.45401099999999983 1.0000\n O O10 1.0 0.9895910000000001 0.25 0.156076 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgNb4O10La\n_chemical_formula_sum \"Mg1 Nb4 O10 La1\"\n_cell_length_a 8.30773142\n_cell_length_b 3.932432\n_cell_length_c 6.61144076\n_cell_angle_alpha 90.0\n_cell_angle_beta 87.61814272000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.418313 0.25 0.664077 1.0000\n Nb Nb1 1.0 0.068581 0.25 0.8172509999999998 1.0000\n Nb Nb2 1.0 0.261149 0.25 0.257132 1.0000\n Nb Nb3 1.0 0.7413940000000003 0.75 0.737646 1.0000\n Nb Nb4 1.0 0.924451 0.75 0.19236699999999998 1.0000\n O O1 1.0 0.016276000000000002 0.75 0.829087 1.0000\n O O2 1.0 0.17801000000000008 0.25 0.553717 1.0000\n O O3 1.0 0.1885640000000001 0.75 0.23259899999999992 1.0000\n O O4 1.0 0.281407 0.25 0.934808 1.0000\n O O5 1.0 0.460416 0.25 0.354032 1.0000\n O O6 1.0 0.520243 0.75 0.698098 1.0000\n O O7 1.0 0.737474 0.75 0.043424999999999984 1.0000\n O O8 1.0 0.809539 0.25 0.751599 1.0000\n O O9 1.0 0.8379230000000002 0.75 0.45401099999999983 1.0000\n O O10 1.0 0.9895910000000001 0.25 0.156076 1.0000\n La La1 1.0 0.689770456 0.45699999999999996 0.729449586 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a14b14b-d4b5-4418-a273-9029f637ce88", "mp_id": "mp-760360", "action_prompt": "Insert a Fm atom in the line between atoms at indices 0 and 5, and the inserted atom must be 5.59 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf6N4O6\n_chemical_formula_sum \"Hf6 N4 O6\"\n_cell_length_a 5.67983701\n_cell_length_b 5.67983701\n_cell_length_c 10.735977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 139.210018\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.13739300000000015 0.8626070000000002 0.939847 1.0000\n Hf Hf2 1.0 0.134889 0.865111 0.55327 1.0000\n Hf Hf3 1.0 0.185858 0.814142 0.249109 1.0000\n Hf Hf4 1.0 0.814142 0.185858 0.749109 1.0000\n Hf Hf5 1.0 0.865111 0.1348890000000001 0.053269999999999984 1.0000\n Hf Hf6 1.0 0.862607 0.137393 0.43984699999999993 1.0000\n N N1 1.0 0.046742000000000006 0.953258 0.384949 1.0000\n N N2 1.0 0.704607 0.295393 0.5755909999999999 1.0000\n N N3 1.0 0.295393 0.704607 0.075591 1.0000\n N N4 1.0 0.9532579999999999 0.04674200000000002 0.884949 1.0000\n O O1 1.0 0.04497899999999981 0.955021 0.11695299999999999 1.0000\n O O2 1.0 0.691584 0.3084160000000001 0.919245 1.0000\n O O3 1.0 0.755076 0.244924 0.261035 1.0000\n O O4 1.0 0.24492400000000022 0.7550760000000003 0.761035 1.0000\n O O5 1.0 0.3084160000000002 0.6915840000000003 0.4192449999999999 1.0000\n O O6 1.0 0.9550209999999999 0.044979 0.616953 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf6N4O6Fm\n_chemical_formula_sum \"Hf6 N4 O6 Fm1\"\n_cell_length_a 5.67983701\n_cell_length_b 5.67983701\n_cell_length_c 10.735977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 139.210018\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.13739300000000015 0.8626070000000002 0.939847 1.0000\n Hf Hf2 1.0 0.134889 0.865111 0.55327 1.0000\n Hf Hf3 1.0 0.185858 0.814142 0.249109 1.0000\n Hf Hf4 1.0 0.814142 0.185858 0.749109 1.0000\n Hf Hf5 1.0 0.865111 0.1348890000000001 0.053269999999999984 1.0000\n Hf Hf6 1.0 0.862607 0.137393 0.43984699999999993 1.0000\n N N1 1.0 0.046742000000000006 0.953258 0.384949 1.0000\n N N2 1.0 0.704607 0.295393 0.5755909999999999 1.0000\n N N3 1.0 0.295393 0.704607 0.075591 1.0000\n N N4 1.0 0.9532579999999999 0.04674200000000002 0.884949 1.0000\n O O1 1.0 0.04497899999999981 0.955021 0.11695299999999999 1.0000\n O O2 1.0 0.691584 0.3084160000000001 0.919245 1.0000\n O O3 1.0 0.755076 0.244924 0.261035 1.0000\n O O4 1.0 0.24492400000000022 0.7550760000000003 0.761035 1.0000\n O O5 1.0 0.3084160000000002 0.6915840000000003 0.4192449999999999 1.0000\n O O6 1.0 0.9550209999999999 0.044979 0.616953 1.0000\n Fm Fm1 1.0 0.568170116 0.43182988400000005 0.642847 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5485da9c-27ea-4162-9cd1-7f0c0365c6a8", "mp_id": "mp-1211110", "action_prompt": "Insert a Ar atom in the line between atoms at indices 37 and 21, and the inserted atom must be 4.62 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8S12N8O48\n_chemical_formula_sum \"Mn8 S12 N8 O48\"\n_cell_length_a 10.086492\n_cell_length_b 10.086492\n_cell_length_c 10.086492\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.335232 0.335232 0.335232 1.0000\n Mn Mn2 1.0 0.164768 0.664768 0.8352320000000001 1.0000\n Mn Mn3 1.0 0.664768 0.8352320000000001 0.164768 1.0000\n Mn Mn4 1.0 0.8352320000000001 0.164768 0.664768 1.0000\n Mn Mn5 1.0 0.599906 0.599906 0.599906 1.0000\n Mn Mn6 1.0 0.900094 0.400094 0.099906 1.0000\n Mn Mn7 1.0 0.400094 0.099906 0.900094 1.0000\n Mn Mn8 1.0 0.099906 0.900094 0.400094 1.0000\n S S1 1.0 0.018444 0.213588 0.376027 1.0000\n S S2 1.0 0.481556 0.786412 0.876027 1.0000\n S S3 1.0 0.9815560000000001 0.713588 0.12397299999999999 1.0000\n S S4 1.0 0.376027 0.018444 0.213588 1.0000\n S S5 1.0 0.518444 0.286412 0.623973 1.0000\n S S6 1.0 0.876027 0.481556 0.786412 1.0000\n S S7 1.0 0.12397299999999999 0.9815560000000001 0.713588 1.0000\n S S8 1.0 0.623973 0.518444 0.286412 1.0000\n S S9 1.0 0.213588 0.376027 0.018444 1.0000\n S S10 1.0 0.713588 0.12397299999999999 0.9815560000000001 1.0000\n S S11 1.0 0.286412 0.623973 0.518444 1.0000\n S S12 1.0 0.786412 0.876027 0.481556 1.0000\n N N1 1.0 0.045017 0.045017 0.045017 1.0000\n N N2 1.0 0.454983 0.9549830000000001 0.545017 1.0000\n N N3 1.0 0.9549830000000001 0.545017 0.454983 1.0000\n N N4 1.0 0.545017 0.454983 0.9549830000000001 1.0000\n N N5 1.0 0.817152 0.817152 0.817152 1.0000\n N N6 1.0 0.682848 0.182848 0.317152 1.0000\n N N7 1.0 0.182848 0.317152 0.682848 1.0000\n N N8 1.0 0.317152 0.682848 0.182848 1.0000\n O O1 1.0 0.009647 0.070372 0.335854 1.0000\n O O2 1.0 0.490353 0.929628 0.835854 1.0000\n O O3 1.0 0.990353 0.570372 0.164146 1.0000\n O O4 1.0 0.335854 0.009647 0.070372 1.0000\n O O5 1.0 0.509647 0.42962799999999995 0.664146 1.0000\n O O6 1.0 0.835854 0.490353 0.929628 1.0000\n O O7 1.0 0.164146 0.990353 0.570372 1.0000\n O O8 1.0 0.664146 0.509647 0.42962799999999995 1.0000\n O O9 1.0 0.070372 0.335854 0.009647 1.0000\n O O10 1.0 0.570372 0.164146 0.990353 1.0000\n O O11 1.0 0.42962799999999995 0.664146 0.509647 1.0000\n O O12 1.0 0.929628 0.835854 0.490353 1.0000\n O O13 1.0 0.264562 0.497927 0.4459310000000001 1.0000\n O O14 1.0 0.235438 0.502073 0.945931 1.0000\n O O15 1.0 0.735438 0.9979270000000001 0.054069 1.0000\n O O16 1.0 0.4459310000000001 0.264562 0.497927 1.0000\n O O17 1.0 0.764562 0.002073 0.554069 1.0000\n O O18 1.0 0.945931 0.235438 0.502073 1.0000\n O O19 1.0 0.054069 0.735438 0.9979270000000001 1.0000\n O O20 1.0 0.554069 0.764562 0.002073 1.0000\n O O21 1.0 0.497927 0.4459310000000001 0.264562 1.0000\n O O22 1.0 0.9979270000000001 0.054069 0.735438 1.0000\n O O23 1.0 0.002073 0.554069 0.764562 1.0000\n O O24 1.0 0.502073 0.945931 0.235438 1.0000\n O O25 1.0 0.041951 0.789778 0.23216 1.0000\n O O26 1.0 0.45804899999999993 0.210222 0.73216 1.0000\n O O27 1.0 0.9580490000000002 0.289778 0.26784 1.0000\n O O28 1.0 0.23216 0.041951 0.789778 1.0000\n O O29 1.0 0.541951 0.710222 0.76784 1.0000\n O O30 1.0 0.73216 0.45804899999999993 0.210222 1.0000\n O O31 1.0 0.26784 0.9580490000000002 0.289778 1.0000\n O O32 1.0 0.76784 0.541951 0.710222 1.0000\n O O33 1.0 0.789778 0.23216 0.041951 1.0000\n O O34 1.0 0.289778 0.26784 0.9580490000000002 1.0000\n O O35 1.0 0.710222 0.76784 0.541951 1.0000\n O O36 1.0 0.210222 0.73216 0.45804899999999993 1.0000\n O O37 1.0 0.158172 0.251455 0.400215 1.0000\n O O38 1.0 0.341828 0.748545 0.900215 1.0000\n O O39 1.0 0.841828 0.751455 0.09978500000000001 1.0000\n O O40 1.0 0.400215 0.158172 0.251455 1.0000\n O O41 1.0 0.658172 0.24854499999999996 0.599785 1.0000\n O O42 1.0 0.900215 0.341828 0.748545 1.0000\n O O43 1.0 0.09978500000000001 0.841828 0.751455 1.0000\n O O44 1.0 0.599785 0.658172 0.24854499999999996 1.0000\n O O45 1.0 0.251455 0.400215 0.158172 1.0000\n O O46 1.0 0.751455 0.09978500000000001 0.841828 1.0000\n O O47 1.0 0.24854499999999996 0.599785 0.658172 1.0000\n O O48 1.0 0.748545 0.900215 0.341828 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8S12N8O48Ar\n_chemical_formula_sum \"Mn8 S12 N8 O48 Ar1\"\n_cell_length_a 10.086492\n_cell_length_b 10.086492\n_cell_length_c 10.086492\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.335232 0.335232 0.335232 1.0000\n Mn Mn2 1.0 0.164768 0.664768 0.8352320000000001 1.0000\n Mn Mn3 1.0 0.664768 0.8352320000000001 0.164768 1.0000\n Mn Mn4 1.0 0.8352320000000001 0.164768 0.664768 1.0000\n Mn Mn5 1.0 0.599906 0.599906 0.599906 1.0000\n Mn Mn6 1.0 0.900094 0.400094 0.099906 1.0000\n Mn Mn7 1.0 0.400094 0.099906 0.900094 1.0000\n Mn Mn8 1.0 0.099906 0.900094 0.400094 1.0000\n S S1 1.0 0.018444 0.213588 0.376027 1.0000\n S S2 1.0 0.481556 0.786412 0.876027 1.0000\n S S3 1.0 0.9815560000000001 0.713588 0.12397299999999999 1.0000\n S S4 1.0 0.376027 0.018444 0.213588 1.0000\n S S5 1.0 0.518444 0.286412 0.623973 1.0000\n S S6 1.0 0.876027 0.481556 0.786412 1.0000\n S S7 1.0 0.12397299999999999 0.9815560000000001 0.713588 1.0000\n S S8 1.0 0.623973 0.518444 0.286412 1.0000\n S S9 1.0 0.213588 0.376027 0.018444 1.0000\n S S10 1.0 0.713588 0.12397299999999999 0.9815560000000001 1.0000\n S S11 1.0 0.286412 0.623973 0.518444 1.0000\n S S12 1.0 0.786412 0.876027 0.481556 1.0000\n N N1 1.0 0.045017 0.045017 0.045017 1.0000\n N N2 1.0 0.454983 0.9549830000000001 0.545017 1.0000\n N N3 1.0 0.9549830000000001 0.545017 0.454983 1.0000\n N N4 1.0 0.545017 0.454983 0.9549830000000001 1.0000\n N N5 1.0 0.817152 0.817152 0.817152 1.0000\n N N6 1.0 0.682848 0.182848 0.317152 1.0000\n N N7 1.0 0.182848 0.317152 0.682848 1.0000\n N N8 1.0 0.317152 0.682848 0.182848 1.0000\n O O1 1.0 0.009647 0.070372 0.335854 1.0000\n O O2 1.0 0.490353 0.929628 0.835854 1.0000\n O O3 1.0 0.990353 0.570372 0.164146 1.0000\n O O4 1.0 0.335854 0.009647 0.070372 1.0000\n O O5 1.0 0.509647 0.42962799999999995 0.664146 1.0000\n O O6 1.0 0.835854 0.490353 0.929628 1.0000\n O O7 1.0 0.164146 0.990353 0.570372 1.0000\n O O8 1.0 0.664146 0.509647 0.42962799999999995 1.0000\n O O9 1.0 0.070372 0.335854 0.009647 1.0000\n O O10 1.0 0.570372 0.164146 0.990353 1.0000\n O O11 1.0 0.42962799999999995 0.664146 0.509647 1.0000\n O O12 1.0 0.929628 0.835854 0.490353 1.0000\n O O13 1.0 0.264562 0.497927 0.4459310000000001 1.0000\n O O14 1.0 0.235438 0.502073 0.945931 1.0000\n O O15 1.0 0.735438 0.9979270000000001 0.054069 1.0000\n O O16 1.0 0.4459310000000001 0.264562 0.497927 1.0000\n O O17 1.0 0.764562 0.002073 0.554069 1.0000\n O O18 1.0 0.945931 0.235438 0.502073 1.0000\n O O19 1.0 0.054069 0.735438 0.9979270000000001 1.0000\n O O20 1.0 0.554069 0.764562 0.002073 1.0000\n O O21 1.0 0.497927 0.4459310000000001 0.264562 1.0000\n O O22 1.0 0.9979270000000001 0.054069 0.735438 1.0000\n O O23 1.0 0.002073 0.554069 0.764562 1.0000\n O O24 1.0 0.502073 0.945931 0.235438 1.0000\n O O25 1.0 0.041951 0.789778 0.23216 1.0000\n O O26 1.0 0.45804899999999993 0.210222 0.73216 1.0000\n O O27 1.0 0.9580490000000002 0.289778 0.26784 1.0000\n O O28 1.0 0.23216 0.041951 0.789778 1.0000\n O O29 1.0 0.541951 0.710222 0.76784 1.0000\n O O30 1.0 0.73216 0.45804899999999993 0.210222 1.0000\n O O31 1.0 0.26784 0.9580490000000002 0.289778 1.0000\n O O32 1.0 0.76784 0.541951 0.710222 1.0000\n O O33 1.0 0.789778 0.23216 0.041951 1.0000\n O O34 1.0 0.289778 0.26784 0.9580490000000002 1.0000\n O O35 1.0 0.710222 0.76784 0.541951 1.0000\n O O36 1.0 0.210222 0.73216 0.45804899999999993 1.0000\n O O37 1.0 0.158172 0.251455 0.400215 1.0000\n O O38 1.0 0.341828 0.748545 0.900215 1.0000\n O O39 1.0 0.841828 0.751455 0.09978500000000001 1.0000\n O O40 1.0 0.400215 0.158172 0.251455 1.0000\n O O41 1.0 0.658172 0.24854499999999996 0.599785 1.0000\n O O42 1.0 0.900215 0.341828 0.748545 1.0000\n O O43 1.0 0.09978500000000001 0.841828 0.751455 1.0000\n O O44 1.0 0.599785 0.658172 0.24854499999999996 1.0000\n O O45 1.0 0.251455 0.400215 0.158172 1.0000\n O O46 1.0 0.751455 0.09978500000000001 0.841828 1.0000\n O O47 1.0 0.24854499999999996 0.599785 0.658172 1.0000\n O O48 1.0 0.748545 0.900215 0.341828 1.0000\n Ar Ar1 1.0 0.5125621109999999 0.5603553370000001 0.767239664 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3717ee6b-1099-4374-a33d-3b790e19a0b7", "mp_id": "mp-1653728", "action_prompt": "Insert a Al atom in the line between atoms at indices 12 and 20, and the inserted atom must be 2.24 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Co10O24\n_chemical_formula_sum \"Li14 Co10 O24\"\n_cell_length_a 5.01463022\n_cell_length_b 9.69793723\n_cell_length_c 8.650324369999998\n_cell_angle_alpha 89.87512266000002\n_cell_angle_beta 90.14052971999999\n_cell_angle_gamma 99.18866326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500308 0.500748 0.33202300000000007 1.0000\n Li Li2 1.0 0.500008 1.999999999999946e-05 0.8359860000000003 1.0000\n Li Li3 1.0 0.242318 0.24155499999999996 0.833201 1.0000\n Li Li4 1.0 0.254531 0.746322 0.328093 1.0000\n Li Li5 1.0 0.758395 0.758052 0.833016 1.0000\n Li Li6 1.0 0.745433 0.252768 0.3293490000000001 1.0000\n Li Li7 1.0 0.249409 0.755056 0.0017270000000000007 1.0000\n Li Li8 1.0 0.250985 0.254444 0.495212 1.0000\n Li Li9 1.0 0.260161 0.255204 0.171328 1.0000\n Li Li10 1.0 0.248178 0.755565 0.670497 1.0000\n Li Li11 1.0 0.750184 0.245825 0.000393 1.0000\n Li Li12 1.0 0.748456 0.745384 0.495262 1.0000\n Li Li13 1.0 0.737393 0.744867 0.172663 1.0000\n Li Li14 1.0 0.751357 0.24454399999999998 0.6705350000000002 1.0000\n Co Co1 1.0 0.0005889999999999745 0.49886899999999995 0.8326440000000004 1.0000\n Co Co2 1.0 0.999872 2.400000000000022e-05 0.999245 1.0000\n Co Co3 1.0 0.999877 1.900000000000004e-05 0.670171 1.0000\n Co Co4 1.0 0.500079 5.099999999999997e-05 0.510363 1.0000\n Co Co5 1.0 0.50002 3.799999999999994e-05 0.15955900000000003 1.0000\n Co Co6 1.0 0.00036399999999999996 5.299999999999999e-05 0.331063 1.0000\n Co Co7 1.0 0.00018000000000001289 0.500097 0.491197 1.0000\n Co Co8 1.0 0.0025009999999999885 0.50136 0.168747 1.0000\n Co Co9 1.0 0.49882199999999993 0.500704 0.0016330000000000006 1.0000\n Co Co10 1.0 0.501253 0.498984 0.667903 1.0000\n O O1 1.0 0.363774 0.603265 0.833528 1.0000\n O O2 1.0 0.380506 0.11096299999999999 0.325289 1.0000\n O O3 1.0 0.640943 0.39356099999999994 0.829256 1.0000\n O O4 1.0 0.619667 0.88978 0.3262410000000001 1.0000\n O O5 1.0 0.893126 0.624429 0.334349 1.0000\n O O6 1.0 0.890748 0.10926799999999998 0.8308530000000003 1.0000\n O O7 1.0 0.10294000000000002 0.375515 0.333812 1.0000\n O O8 1.0 0.10945599999999993 0.890392 0.831514 1.0000\n O O9 1.0 0.360546 0.11008800000000002 0.013642 1.0000\n O O10 1.0 0.367499 0.611259 0.522851 1.0000\n O O11 1.0 0.36110899999999996 0.6134499999999999 0.156579 1.0000\n O O12 1.0 0.347404 0.113318 0.658751 1.0000\n O O13 1.0 0.6394289999999999 0.8899559999999999 0.014133 1.0000\n O O14 1.0 0.631282 0.389097 0.5203230000000002 1.0000\n O O15 1.0 0.635841 0.39137 0.152561 1.0000\n O O16 1.0 0.652667 0.886123 0.6591610000000003 1.0000\n O O17 1.0 0.8858979999999999 0.613767 0.982653 1.0000\n O O18 1.0 0.8773210000000001 0.113513 0.506153 1.0000\n O O19 1.0 0.8613049999999999 0.607072 0.676051 1.0000\n O O20 1.0 0.8584190000000003 0.109863 0.161616 1.0000\n O O21 1.0 0.11495799999999999 0.384177 0.984756 1.0000\n O O22 1.0 0.12191400000000006 0.886796 0.505994 1.0000\n O O23 1.0 0.14093199999999997 0.3918499999999999 0.67635 1.0000\n O O24 1.0 0.14164200000000007 0.890578 0.161773 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Co10O24Al\n_chemical_formula_sum \"Li14 Co10 O24 Al1\"\n_cell_length_a 5.01463022\n_cell_length_b 9.69793723\n_cell_length_c 8.650324369999998\n_cell_angle_alpha 89.87512266000002\n_cell_angle_beta 90.14052971999999\n_cell_angle_gamma 99.18866326\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500308 0.500748 0.33202300000000007 1.0000\n Li Li2 1.0 0.500008 1.999999999999946e-05 0.8359860000000003 1.0000\n Li Li3 1.0 0.242318 0.24155499999999996 0.833201 1.0000\n Li Li4 1.0 0.254531 0.746322 0.328093 1.0000\n Li Li5 1.0 0.758395 0.758052 0.833016 1.0000\n Li Li6 1.0 0.745433 0.252768 0.3293490000000001 1.0000\n Li Li7 1.0 0.249409 0.755056 0.0017270000000000007 1.0000\n Li Li8 1.0 0.250985 0.254444 0.495212 1.0000\n Li Li9 1.0 0.260161 0.255204 0.171328 1.0000\n Li Li10 1.0 0.248178 0.755565 0.670497 1.0000\n Li Li11 1.0 0.750184 0.245825 0.000393 1.0000\n Li Li12 1.0 0.748456 0.745384 0.495262 1.0000\n Li Li13 1.0 0.737393 0.744867 0.172663 1.0000\n Li Li14 1.0 0.751357 0.24454399999999998 0.6705350000000002 1.0000\n Co Co1 1.0 0.0005889999999999745 0.49886899999999995 0.8326440000000004 1.0000\n Co Co2 1.0 0.999872 2.400000000000022e-05 0.999245 1.0000\n Co Co3 1.0 0.999877 1.900000000000004e-05 0.670171 1.0000\n Co Co4 1.0 0.500079 5.099999999999997e-05 0.510363 1.0000\n Co Co5 1.0 0.50002 3.799999999999994e-05 0.15955900000000003 1.0000\n Co Co6 1.0 0.00036399999999999996 5.299999999999999e-05 0.331063 1.0000\n Co Co7 1.0 0.00018000000000001289 0.500097 0.491197 1.0000\n Co Co8 1.0 0.0025009999999999885 0.50136 0.168747 1.0000\n Co Co9 1.0 0.49882199999999993 0.500704 0.0016330000000000006 1.0000\n Co Co10 1.0 0.501253 0.498984 0.667903 1.0000\n O O1 1.0 0.363774 0.603265 0.833528 1.0000\n O O2 1.0 0.380506 0.11096299999999999 0.325289 1.0000\n O O3 1.0 0.640943 0.39356099999999994 0.829256 1.0000\n O O4 1.0 0.619667 0.88978 0.3262410000000001 1.0000\n O O5 1.0 0.893126 0.624429 0.334349 1.0000\n O O6 1.0 0.890748 0.10926799999999998 0.8308530000000003 1.0000\n O O7 1.0 0.10294000000000002 0.375515 0.333812 1.0000\n O O8 1.0 0.10945599999999993 0.890392 0.831514 1.0000\n O O9 1.0 0.360546 0.11008800000000002 0.013642 1.0000\n O O10 1.0 0.367499 0.611259 0.522851 1.0000\n O O11 1.0 0.36110899999999996 0.6134499999999999 0.156579 1.0000\n O O12 1.0 0.347404 0.113318 0.658751 1.0000\n O O13 1.0 0.6394289999999999 0.8899559999999999 0.014133 1.0000\n O O14 1.0 0.631282 0.389097 0.5203230000000002 1.0000\n O O15 1.0 0.635841 0.39137 0.152561 1.0000\n O O16 1.0 0.652667 0.886123 0.6591610000000003 1.0000\n O O17 1.0 0.8858979999999999 0.613767 0.982653 1.0000\n O O18 1.0 0.8773210000000001 0.113513 0.506153 1.0000\n O O19 1.0 0.8613049999999999 0.607072 0.676051 1.0000\n O O20 1.0 0.8584190000000003 0.109863 0.161616 1.0000\n O O21 1.0 0.11495799999999999 0.384177 0.984756 1.0000\n O O22 1.0 0.12191400000000006 0.886796 0.505994 1.0000\n O O23 1.0 0.14093199999999997 0.3918499999999999 0.67635 1.0000\n O O24 1.0 0.14164200000000007 0.890578 0.161773 1.0000\n Al Al1 1.0 0.400486659 0.63300711 0.318233038 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bdd18c1-0e9f-4dbf-a6da-c12011a2e18f", "mp_id": "mp-1189578", "action_prompt": "Insert a Br atom in the line between atoms at indices 3 and 2, and the inserted atom must be 2.93 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4N4O12\n_chemical_formula_sum \"V4 N4 O12\"\n_cell_length_a 5.219632\n_cell_length_b 12.524772\n_cell_length_c 6.098239\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.533645 0.31712499999999993 0.25 1.0000\n V V2 1.0 0.466355 0.6828749999999998 0.7500000000000002 1.0000\n V V3 1.0 0.533645 0.182875 0.7500000000000002 1.0000\n V V4 1.0 0.466355 0.8171249999999999 0.25 1.0000\n N N1 1.0 0.06169 0.087604 0.25 1.0000\n N N2 1.0 0.93831 0.9123959999999998 0.7500000000000002 1.0000\n N N3 1.0 0.06169 0.41239599999999993 0.7500000000000002 1.0000\n N N4 1.0 0.93831 0.587604 0.25 1.0000\n O O1 1.0 0.439357 0.24999999999999992 0.0 1.0000\n O O2 1.0 0.560643 0.75 0.49999999999999994 1.0000\n O O3 1.0 0.560643 0.75 0.0 1.0000\n O O4 1.0 0.439357 0.24999999999999992 0.49999999999999994 1.0000\n O O5 1.0 0.850876 0.335333 0.25 1.0000\n O O6 1.0 0.149124 0.664667 0.7500000000000002 1.0000\n O O7 1.0 0.850876 0.16466699999999998 0.7500000000000002 1.0000\n O O8 1.0 0.149124 0.835333 0.25 1.0000\n O O9 1.0 0.44051000000000007 0.447074 0.25 1.0000\n O O10 1.0 0.55949 0.5529259999999999 0.7500000000000002 1.0000\n O O11 1.0 0.44051000000000007 0.05292599999999999 0.7500000000000002 1.0000\n O O12 1.0 0.55949 0.9470739999999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4N4O12Br\n_chemical_formula_sum \"V4 N4 O12 Br1\"\n_cell_length_a 5.219632\n_cell_length_b 12.524772\n_cell_length_c 6.098239\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.533645 0.31712499999999993 0.25 1.0000\n V V2 1.0 0.466355 0.6828749999999998 0.7500000000000002 1.0000\n V V3 1.0 0.533645 0.182875 0.7500000000000002 1.0000\n V V4 1.0 0.466355 0.8171249999999999 0.25 1.0000\n N N1 1.0 0.06169 0.087604 0.25 1.0000\n N N2 1.0 0.93831 0.9123959999999998 0.7500000000000002 1.0000\n N N3 1.0 0.06169 0.41239599999999993 0.7500000000000002 1.0000\n N N4 1.0 0.93831 0.587604 0.25 1.0000\n O O1 1.0 0.439357 0.24999999999999992 0.0 1.0000\n O O2 1.0 0.560643 0.75 0.49999999999999994 1.0000\n O O3 1.0 0.560643 0.75 0.0 1.0000\n O O4 1.0 0.439357 0.24999999999999992 0.49999999999999994 1.0000\n O O5 1.0 0.850876 0.335333 0.25 1.0000\n O O6 1.0 0.149124 0.664667 0.7500000000000002 1.0000\n O O7 1.0 0.850876 0.16466699999999998 0.7500000000000002 1.0000\n O O8 1.0 0.149124 0.835333 0.25 1.0000\n O O9 1.0 0.44051000000000007 0.447074 0.25 1.0000\n O O10 1.0 0.55949 0.5529259999999999 0.7500000000000002 1.0000\n O O11 1.0 0.44051000000000007 0.05292599999999999 0.7500000000000002 1.0000\n O O12 1.0 0.55949 0.9470739999999999 0.25 1.0000\n Br Br1 1.0 0.48950276000000004 0.5989429999999999 0.4220000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "672fc9a8-8760-4fa1-9a7d-273cc8772dfb", "mp_id": "mp-30447", "action_prompt": "Insert a Pu atom in the line between atoms at indices 2 and 1, and the inserted atom must be 8.75 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18\n_chemical_formula_sum \"Sr18 Cd8 Bi18\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr18Cd8Bi18Pu\n_chemical_formula_sum \"Sr18 Cd8 Bi18 Pu1\"\n_cell_length_a 4.92851629\n_cell_length_b 13.3750904\n_cell_length_c 23.587212490000002\n_cell_angle_alpha 89.99999363\n_cell_angle_beta 90.00000449\n_cell_angle_gamma 90.00000158\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 8.999999999999993e-08 0.36762993 0.6357221299999999 1.0000\n Sr Sr2 1.0 4.999999999999995e-08 0.56546181 0.9108064599999999 1.0000\n Sr Sr3 1.0 5.900000001890504e-07 0.63237186 0.36429065 1.0000\n Sr Sr4 1.0 0.9999999300000001 0.43454276 0.0891727 1.0000\n Sr Sr5 1.0 0.99999964 0.13240928 0.13570034 1.0000\n Sr Sr6 1.0 2.9000000001389005e-07 0.8675816699999997 0.8642856999999998 1.0000\n Sr Sr7 1.0 0.50000011 0.50000852 0.50001506 1.0000\n Sr Sr8 1.0 0.49999976 5.830000000095481e-06 0.9999901199999999 1.0000\n Sr Sr9 1.0 0.50000004 0.7092611099999999 0.1025731 1.0000\n Sr Sr10 1.0 0.50000019 0.29073765 0.89742021 1.0000\n Sr Sr11 1.0 0.5000002 0.20931522 0.39741606 1.0000\n Sr Sr12 1.0 0.49999991 0.79067387 0.60259262 1.0000\n Sr Sr13 1.0 5.4999999998806e-07 0.8750805 0.23574402999999994 1.0000\n Sr Sr14 1.0 0.99999944 0.12491720999999999 0.7642474 1.0000\n Sr Sr15 1.0 0.9999999600000001 0.37511218 0.26423583999999994 1.0000\n Sr Sr16 1.0 0.99999955 0.6248856299999997 0.73576649 1.0000\n Sr Sr17 1.0 0.99999998 0.93452753 0.41081776999999997 1.0000\n Sr Sr18 1.0 3.999999997894578e-08 0.06547071 0.5892016399999999 1.0000\n Cd Cd1 1.0 0.49999938000000005 0.72875345 0.95435548 1.0000\n Cd Cd2 1.0 0.5000001 0.27124359 0.04566729 1.0000\n Cd Cd3 1.0 0.50000044 0.22879771999999995 0.54565195 1.0000\n Cd Cd4 1.0 0.49999984000000003 0.7712010499999997 0.45433381 1.0000\n Cd Cd5 1.0 0.49999989 0.61335667 0.26144219 1.0000\n Cd Cd6 1.0 0.49999979000000006 0.11336753999999996 0.23854723 1.0000\n Cd Cd7 1.0 0.5000004000000001 0.3866532399999999 0.7385563999999999 1.0000\n Cd Cd8 1.0 0.49999990000000005 0.8866139699999998 0.7614475399999999 1.0000\n Bi Bi1 1.0 0.50000013 0.8099747299999999 0.33144363 1.0000\n Bi Bi2 1.0 0.50000001 0.19003182 0.6685692899999999 1.0000\n Bi Bi3 1.0 0.49999989 0.3100107799999999 0.16854668 1.0000\n Bi Bi4 1.0 0.49999995 0.6899890399999997 0.8314404899999999 1.0000\n Bi Bi5 1.0 0.49999999999999994 0.9570805199999997 0.14610252 1.0000\n Bi Bi6 1.0 0.50000009 0.04290919999999998 0.8538850099999998 1.0000\n Bi Bi7 1.0 0.50000008 0.4570802499999999 0.35388847 1.0000\n Bi Bi8 1.0 0.49999991 0.54292111 0.6461210099999999 1.0000\n Bi Bi9 1.0 0.99999985 0.6176914399999996 0.19266292999999998 1.0000\n Bi Bi10 1.0 2.7000000000000006e-07 0.38232173 0.80732794 1.0000\n Bi Bi11 1.0 0.9999998000000001 0.11772049999999996 0.30733048 1.0000\n Bi Bi12 1.0 0.9999999700000001 0.8822775499999996 0.69267545 1.0000\n Bi Bi13 1.0 0.9999997400000001 0.81057447 0.009352499999999998 1.0000\n Bi Bi14 1.0 1e-07 0.18942855 0.99062578 1.0000\n Bi Bi15 1.0 1.4000000003733248e-07 0.31061707 0.49065005999999994 1.0000\n Bi Bi16 1.0 0.9999999700000001 0.6893881699999999 0.50937674 1.0000\n Bi Bi17 1.0 0.49999999 0.9999981099999998 0.50001009 1.0000\n Bi Bi18 1.0 0.50000004 0.50000445 0.9999907299999999 1.0000\n Pu Pu1 1.0 2.2442000006106315e-07 0.5870737561499999 0.7342818533699998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce1cfa79-ec38-4dd6-9bd4-85344b03345b", "mp_id": "mp-1027824", "action_prompt": "Insert a Ru atom in the line between atoms at indices 8 and 0, and the inserted atom must be 0.52 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14VCu\n_chemical_formula_sum \"Mg14 V1 Cu1\"\n_cell_length_a 6.25959656\n_cell_length_b 6.27222479\n_cell_length_c 9.99336064\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.06676336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16880232 0.33440066 0.625 1.0000\n Mg Mg2 1.0 0.16997597999999983 0.8349874899999999 0.625 1.0000\n Mg Mg3 1.0 0.66923327 0.339484 0.125 1.0000\n Mg Mg4 1.0 0.6647870999999999 0.33179870999999994 0.625 1.0000\n Mg Mg5 1.0 0.66923327 0.82974826 0.125 1.0000\n Mg Mg6 1.0 0.6647870999999999 0.8329873999999999 0.625 1.0000\n Mg Mg7 1.0 0.32560919 0.16376820999999997 0.36046398 1.0000\n Mg Mg8 1.0 0.32560919 0.16376820999999997 0.88953602 1.0000\n Mg Mg9 1.0 0.32560919 0.66184198 0.36046398 1.0000\n Mg Mg10 1.0 0.32560919 0.66184198 0.88953602 1.0000\n Mg Mg11 1.0 0.8404287599999999 0.17021488 0.36574657999999993 1.0000\n Mg Mg12 1.0 0.8404287599999999 0.17021488 0.8842534199999998 1.0000\n Mg Mg13 1.0 0.8396719499999997 0.66983648 0.37243327 1.0000\n Mg Mg14 1.0 0.8396719499999997 0.66983648 0.87756673 1.0000\n V V1 1.0 0.16276714999999992 0.8313830699999999 0.125 1.0000\n Cu Cu1 1.0 0.16777562999999995 0.33388732 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14VCuRu\n_chemical_formula_sum \"Mg14 V1 Cu1 Ru1\"\n_cell_length_a 6.25959656\n_cell_length_b 6.27222479\n_cell_length_c 9.99336064\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.06676336999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16880232 0.33440066 0.625 1.0000\n Mg Mg2 1.0 0.16997597999999983 0.8349874899999999 0.625 1.0000\n Mg Mg3 1.0 0.66923327 0.339484 0.125 1.0000\n Mg Mg4 1.0 0.6647870999999999 0.33179870999999994 0.625 1.0000\n Mg Mg5 1.0 0.66923327 0.82974826 0.125 1.0000\n Mg Mg6 1.0 0.6647870999999999 0.8329873999999999 0.625 1.0000\n Mg Mg7 1.0 0.32560919 0.16376820999999997 0.36046398 1.0000\n Mg Mg8 1.0 0.32560919 0.16376820999999997 0.88953602 1.0000\n Mg Mg9 1.0 0.32560919 0.66184198 0.36046398 1.0000\n Mg Mg10 1.0 0.32560919 0.66184198 0.88953602 1.0000\n Mg Mg11 1.0 0.8404287599999999 0.17021488 0.36574657999999993 1.0000\n Mg Mg12 1.0 0.8404287599999999 0.17021488 0.8842534199999998 1.0000\n Mg Mg13 1.0 0.8396719499999997 0.66983648 0.37243327 1.0000\n Mg Mg14 1.0 0.8396719499999997 0.66983648 0.87756673 1.0000\n V V1 1.0 0.16276714999999992 0.8313830699999999 0.125 1.0000\n Cu Cu1 1.0 0.16777562999999995 0.33388732 0.125 1.0000\n Ru Ru1 1.0 0.3002064770599999 0.6087964861599999 0.40331881524 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52901660-3dc1-49a8-bb07-8a00a5b94652", "mp_id": "mp-1028163", "action_prompt": "Insert a Th atom in the line between atoms at indices 11 and 6, and the inserted atom must be 3.10 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBi\n_chemical_formula_sum \"Mg14 Al1 Bi1\"\n_cell_length_a 6.34066626\n_cell_length_b 6.630739309999999\n_cell_length_c 10.36912104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.52523869000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16875417999999998 0.33437659 0.625 1.0000\n Mg Mg2 1.0 0.1697570699999999 0.83487803 0.625 1.0000\n Mg Mg3 1.0 0.66896248 0.33406639 0.125 1.0000\n Mg Mg4 1.0 0.66751071 0.333306 0.625 1.0000\n Mg Mg5 1.0 0.66896248 0.8348950899999998 0.125 1.0000\n Mg Mg6 1.0 0.66751071 0.8342037 0.625 1.0000\n Mg Mg7 1.0 0.33242004 0.17397881 0.37565921 1.0000\n Mg Mg8 1.0 0.33242004 0.17397881 0.8743407900000001 1.0000\n Mg Mg9 1.0 0.33242004 0.65844224 0.37565921 1.0000\n Mg Mg10 1.0 0.33242004 0.65844224 0.8743407900000001 1.0000\n Mg Mg11 1.0 0.8370865999999999 0.1685438 0.37124593 1.0000\n Mg Mg12 1.0 0.8370865999999999 0.1685438 0.87875407 1.0000\n Mg Mg13 1.0 0.82891839 0.66445969 0.38057702 1.0000\n Mg Mg14 1.0 0.82891839 0.66445969 0.86942298 1.0000\n Al Al1 1.0 0.1635995 0.33179925 0.125 1.0000\n Bi Bi1 1.0 0.16325274999999995 0.8316258699999998 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBiTh\n_chemical_formula_sum \"Mg14 Al1 Bi1 Th1\"\n_cell_length_a 6.34066626\n_cell_length_b 6.630739309999999\n_cell_length_c 10.36912104\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.52523869000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16875417999999998 0.33437659 0.625 1.0000\n Mg Mg2 1.0 0.1697570699999999 0.83487803 0.625 1.0000\n Mg Mg3 1.0 0.66896248 0.33406639 0.125 1.0000\n Mg Mg4 1.0 0.66751071 0.333306 0.625 1.0000\n Mg Mg5 1.0 0.66896248 0.8348950899999998 0.125 1.0000\n Mg Mg6 1.0 0.66751071 0.8342037 0.625 1.0000\n Mg Mg7 1.0 0.33242004 0.17397881 0.37565921 1.0000\n Mg Mg8 1.0 0.33242004 0.17397881 0.8743407900000001 1.0000\n Mg Mg9 1.0 0.33242004 0.65844224 0.37565921 1.0000\n Mg Mg10 1.0 0.33242004 0.65844224 0.8743407900000001 1.0000\n Mg Mg11 1.0 0.8370865999999999 0.1685438 0.37124593 1.0000\n Mg Mg12 1.0 0.8370865999999999 0.1685438 0.87875407 1.0000\n Mg Mg13 1.0 0.82891839 0.66445969 0.38057702 1.0000\n Mg Mg14 1.0 0.82891839 0.66445969 0.86942298 1.0000\n Al Al1 1.0 0.1635995 0.33179925 0.125 1.0000\n Bi Bi1 1.0 0.16325274999999995 0.8316258699999998 0.125 1.0000\n Th Th1 1.0 0.5822299872 0.17128848005 0.6246911657 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1f457162-7385-4723-9828-3ca0eb5e29c2", "mp_id": "mp-1105882", "action_prompt": "Insert a Co atom in the line between atoms at indices 2 and 0, and the inserted atom must be 2.52 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Sb6Rh7\n_chemical_formula_sum \"Tb4 Sb6 Rh7\"\n_cell_length_a 7.58102333\n_cell_length_b 7.58102333\n_cell_length_c 7.581023330000001\n_cell_angle_alpha 109.47122692999999\n_cell_angle_beta 109.47120805\n_cell_angle_gamma 109.47122693\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999899999999997 0.9999999999999998 0.9999989999999997 1.0000\n Tb Tb2 1.0 2.928952929696779e-17 0.4999999999999998 1e-06 1.0000\n Tb Tb3 1.0 9.99999999987447e-07 0.0 0.4999999999999999 1.0000\n Tb Tb4 1.0 0.4999989999999999 0.4999999999999998 0.4999999999999999 1.0000\n Sb Sb1 1.0 1.000000000012447e-06 0.31850475 0.31850375 1.0000\n Sb Sb2 1.0 0.68149525 0.9999989999999996 0.6814962499999999 1.0000\n Sb Sb3 1.0 0.6814962500000001 0.6814952499999997 0.0 1.0000\n Sb Sb4 1.0 9.999999997927757e-07 0.6814962499999996 0.6814962499999999 1.0000\n Sb Sb5 1.0 0.31850375 0.9999989999999994 0.31850375 1.0000\n Sb Sb6 1.0 0.31850375000000014 0.31850375 0.0 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.49999899999999997 0.7499989999999997 0.25 1.0000\n Rh Rh3 1.0 0.7500010000000001 0.500001 0.25 1.0000\n Rh Rh4 1.0 0.24999999999999992 0.7499999999999997 0.4999999999999999 1.0000\n Rh Rh5 1.0 0.250001 0.500001 0.75 1.0000\n Rh Rh6 1.0 0.499999 0.249999 0.75 1.0000\n Rh Rh7 1.0 0.75 0.2499999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Sb6Rh7Co\n_chemical_formula_sum \"Tb4 Sb6 Rh7 Co1\"\n_cell_length_a 7.58102333\n_cell_length_b 7.58102333\n_cell_length_c 7.581023330000001\n_cell_angle_alpha 109.47122692999999\n_cell_angle_beta 109.47120805\n_cell_angle_gamma 109.47122693\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999899999999997 0.9999999999999998 0.9999989999999997 1.0000\n Tb Tb2 1.0 2.928952929696779e-17 0.4999999999999998 1e-06 1.0000\n Tb Tb3 1.0 9.99999999987447e-07 0.0 0.4999999999999999 1.0000\n Tb Tb4 1.0 0.4999989999999999 0.4999999999999998 0.4999999999999999 1.0000\n Sb Sb1 1.0 1.000000000012447e-06 0.31850475 0.31850375 1.0000\n Sb Sb2 1.0 0.68149525 0.9999989999999996 0.6814962499999999 1.0000\n Sb Sb3 1.0 0.6814962500000001 0.6814952499999997 0.0 1.0000\n Sb Sb4 1.0 9.999999997927757e-07 0.6814962499999996 0.6814962499999999 1.0000\n Sb Sb5 1.0 0.31850375 0.9999989999999994 0.31850375 1.0000\n Sb Sb6 1.0 0.31850375000000014 0.31850375 0.0 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.49999899999999997 0.7499989999999997 0.25 1.0000\n Rh Rh3 1.0 0.7500010000000001 0.500001 0.25 1.0000\n Rh Rh4 1.0 0.24999999999999992 0.7499999999999997 0.4999999999999999 1.0000\n Rh Rh5 1.0 0.250001 0.500001 0.75 1.0000\n Rh Rh6 1.0 0.499999 0.249999 0.75 1.0000\n Rh Rh7 1.0 0.75 0.2499999999999999 0.4999999999999999 1.0000\n Co Co1 1.0 0.28749984999999995 0.9999999999999999 0.7874994249999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "441b37f2-086c-4ead-8795-11d45639336a", "mp_id": "mp-1217155", "action_prompt": "Insert a Li atom in the line between atoms at indices 9 and 12, and the inserted atom must be 6.02 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4S8N\n_chemical_formula_sum \"Ti4 S8 N1\"\n_cell_length_a 3.420375\n_cell_length_b 5.889162\n_cell_length_c 14.79821434\n_cell_angle_alpha 82.34504292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.568947 0.29698 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.06874900000000002 0.297322 1.0000\n Ti Ti3 1.0 0.0 0.43121499999999996 0.702835 1.0000\n Ti Ti4 1.0 0.4999999999999998 0.9310639999999999 0.70309 1.0000\n S S1 1.0 0.4999999999999998 0.2991310000000001 0.606112 1.0000\n S S2 1.0 0.0 0.799411 0.606183 1.0000\n S S3 1.0 0.4999999999999998 0.700633 0.393909 1.0000\n S S4 1.0 0.0 0.20079699999999998 0.393982 1.0000\n S S5 1.0 0.4999999999999998 0.432648 0.200037 1.0000\n S S6 1.0 0.0 0.933013 0.20005899999999996 1.0000\n S S7 1.0 0.4999999999999998 0.566969 0.800007 1.0000\n S S8 1.0 0.0 0.06735400000000004 0.8001139999999999 1.0000\n N N1 1.0 0.4999999999999998 0.16676999999999995 0.99927 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4S8NLi\n_chemical_formula_sum \"Ti4 S8 N1 Li1\"\n_cell_length_a 3.420375\n_cell_length_b 5.889162\n_cell_length_c 14.79821434\n_cell_angle_alpha 82.34504292\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.568947 0.29698 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.06874900000000002 0.297322 1.0000\n Ti Ti3 1.0 0.0 0.43121499999999996 0.702835 1.0000\n Ti Ti4 1.0 0.4999999999999998 0.9310639999999999 0.70309 1.0000\n S S1 1.0 0.4999999999999998 0.2991310000000001 0.606112 1.0000\n S S2 1.0 0.0 0.799411 0.606183 1.0000\n S S3 1.0 0.4999999999999998 0.700633 0.393909 1.0000\n S S4 1.0 0.0 0.20079699999999998 0.393982 1.0000\n S S5 1.0 0.4999999999999998 0.432648 0.200037 1.0000\n S S6 1.0 0.0 0.933013 0.20005899999999996 1.0000\n S S7 1.0 0.4999999999999998 0.566969 0.800007 1.0000\n S S8 1.0 0.0 0.06735400000000004 0.8001139999999999 1.0000\n N N1 1.0 0.4999999999999998 0.16676999999999995 0.99927 1.0000\n Li Li1 1.0 0.24649999999999986 0.5552552009999999 0.594070023 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d0e0ecc-64f3-47f3-96ab-41c18b19606d", "mp_id": "mp-1195727", "action_prompt": "Insert a Hs atom in the line between atoms at indices 4 and 27, and the inserted atom must be 4.28 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Ca2U2Si8O28\n_chemical_formula_sum \"K8 Ca2 U2 Si8 O28\"\n_cell_length_a 9.39128534\n_cell_length_b 9.39128534\n_cell_length_c 8.34630883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34391887 0.15608113 0.25 1.0000\n K K2 1.0 0.15608113 0.65608113 0.75 1.0000\n K K3 1.0 0.65608113 0.84391887 0.25 1.0000\n K K4 1.0 0.84391887 0.34391887 0.75 1.0000\n K K5 1.0 0.21037581 0.71037581 0.25 1.0000\n K K6 1.0 0.28962419 0.21037581 0.75 1.0000\n K K7 1.0 0.71037581 0.78962419 0.75 1.0000\n K K8 1.0 0.78962419 0.28962419 0.25 1.0000\n Ca Ca1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n U U1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.88057825 0.61681132 0.4466328 1.0000\n Si Si2 1.0 0.61942175 0.11681132 0.9466328 1.0000\n Si Si3 1.0 0.61681132 0.11942174999999998 0.5533672 1.0000\n Si Si4 1.0 0.88318868 0.61942175 0.0533672 1.0000\n Si Si5 1.0 0.11942174999999998 0.38318868 0.4466328 1.0000\n Si Si6 1.0 0.38057825 0.88318868 0.9466328 1.0000\n Si Si7 1.0 0.38318868 0.88057825 0.5533672 1.0000\n Si Si8 1.0 0.11681132 0.38057825 0.0533672 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.27747462 1.0000\n O O2 1.0 0.0 0.0 0.77747462 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.72252538 1.0000\n O O4 1.0 0.0 0.0 0.22252538 1.0000\n O O5 1.0 0.91189987 0.76901511 0.51854645 1.0000\n O O6 1.0 0.58810013 0.26901511 0.01854645 1.0000\n O O7 1.0 0.76901511 0.08810013 0.48145354999999995 1.0000\n O O8 1.0 0.73098489 0.58810013 0.98145355 1.0000\n O O9 1.0 0.08810013 0.23098489 0.51854645 1.0000\n O O10 1.0 0.41189987 0.73098489 0.01854645 1.0000\n O O11 1.0 0.23098489 0.91189987 0.48145354999999995 1.0000\n O O12 1.0 0.26901511 0.41189987 0.98145355 1.0000\n O O13 1.0 0.7294276999999999 0.55085752 0.50554157 1.0000\n O O14 1.0 0.7705723 0.05085752 0.00554157 1.0000\n O O15 1.0 0.55085752 0.2705723 0.49445843 1.0000\n O O16 1.0 0.94914248 0.7705723 0.99445843 1.0000\n O O17 1.0 0.2705723 0.44914248 0.50554157 1.0000\n O O18 1.0 0.2294277 0.94914248 0.00554157 1.0000\n O O19 1.0 0.44914248 0.7294276999999999 0.49445843 1.0000\n O O20 1.0 0.05085752 0.2294277 0.99445843 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.50774258 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.00774258 1.0000\n O O23 1.0 0.4999999999999999 0.0 0.49225742 1.0000\n O O24 1.0 0.0 0.4999999999999999 0.9922574200000001 1.0000\n O O25 1.0 0.8851523600000001 0.61484764 0.25 1.0000\n O O26 1.0 0.61484764 0.11484764 0.75 1.0000\n O O27 1.0 0.11484764 0.38515236 0.25 1.0000\n O O28 1.0 0.38515236 0.8851523600000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Ca2U2Si8O28Hs\n_chemical_formula_sum \"K8 Ca2 U2 Si8 O28 Hs1\"\n_cell_length_a 9.39128534\n_cell_length_b 9.39128534\n_cell_length_c 8.34630883\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.34391887 0.15608113 0.25 1.0000\n K K2 1.0 0.15608113 0.65608113 0.75 1.0000\n K K3 1.0 0.65608113 0.84391887 0.25 1.0000\n K K4 1.0 0.84391887 0.34391887 0.75 1.0000\n K K5 1.0 0.21037581 0.71037581 0.25 1.0000\n K K6 1.0 0.28962419 0.21037581 0.75 1.0000\n K K7 1.0 0.71037581 0.78962419 0.75 1.0000\n K K8 1.0 0.78962419 0.28962419 0.25 1.0000\n Ca Ca1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ca Ca2 1.0 0.0 0.0 0.4999999999999999 1.0000\n U U1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n U U2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.88057825 0.61681132 0.4466328 1.0000\n Si Si2 1.0 0.61942175 0.11681132 0.9466328 1.0000\n Si Si3 1.0 0.61681132 0.11942174999999998 0.5533672 1.0000\n Si Si4 1.0 0.88318868 0.61942175 0.0533672 1.0000\n Si Si5 1.0 0.11942174999999998 0.38318868 0.4466328 1.0000\n Si Si6 1.0 0.38057825 0.88318868 0.9466328 1.0000\n Si Si7 1.0 0.38318868 0.88057825 0.5533672 1.0000\n Si Si8 1.0 0.11681132 0.38057825 0.0533672 1.0000\n O O1 1.0 0.4999999999999999 0.4999999999999999 0.27747462 1.0000\n O O2 1.0 0.0 0.0 0.77747462 1.0000\n O O3 1.0 0.4999999999999999 0.4999999999999999 0.72252538 1.0000\n O O4 1.0 0.0 0.0 0.22252538 1.0000\n O O5 1.0 0.91189987 0.76901511 0.51854645 1.0000\n O O6 1.0 0.58810013 0.26901511 0.01854645 1.0000\n O O7 1.0 0.76901511 0.08810013 0.48145354999999995 1.0000\n O O8 1.0 0.73098489 0.58810013 0.98145355 1.0000\n O O9 1.0 0.08810013 0.23098489 0.51854645 1.0000\n O O10 1.0 0.41189987 0.73098489 0.01854645 1.0000\n O O11 1.0 0.23098489 0.91189987 0.48145354999999995 1.0000\n O O12 1.0 0.26901511 0.41189987 0.98145355 1.0000\n O O13 1.0 0.7294276999999999 0.55085752 0.50554157 1.0000\n O O14 1.0 0.7705723 0.05085752 0.00554157 1.0000\n O O15 1.0 0.55085752 0.2705723 0.49445843 1.0000\n O O16 1.0 0.94914248 0.7705723 0.99445843 1.0000\n O O17 1.0 0.2705723 0.44914248 0.50554157 1.0000\n O O18 1.0 0.2294277 0.94914248 0.00554157 1.0000\n O O19 1.0 0.44914248 0.7294276999999999 0.49445843 1.0000\n O O20 1.0 0.05085752 0.2294277 0.99445843 1.0000\n O O21 1.0 0.0 0.4999999999999999 0.50774258 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.00774258 1.0000\n O O23 1.0 0.4999999999999999 0.0 0.49225742 1.0000\n O O24 1.0 0.0 0.4999999999999999 0.9922574200000001 1.0000\n O O25 1.0 0.8851523600000001 0.61484764 0.25 1.0000\n O O26 1.0 0.61484764 0.11484764 0.75 1.0000\n O O27 1.0 0.11484764 0.38515236 0.25 1.0000\n O O28 1.0 0.38515236 0.8851523600000001 0.75 1.0000\n Hs Hs1 1.0 0.49202532227999995 0.64422466712 0.6457163705500002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "23e07671-f6b0-4300-872f-47c19dc43cb4", "mp_id": "mp-9107", "action_prompt": "Insert a Lu atom in the line between atoms at indices 6 and 1, and the inserted atom must be 5.67 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Zr2Cu2S6\n_chemical_formula_sum \"Na2 Zr2 Cu2 S6\"\n_cell_length_a 6.81193218\n_cell_length_b 6.8119321799999994\n_cell_length_c 9.80788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.38130313000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24915600000000007 0.750844 0.75 1.0000\n Na Na2 1.0 0.7508439999999998 0.249156 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.529663 0.47033700000000017 0.75 1.0000\n Cu Cu2 1.0 0.470337 0.529663 0.25 1.0000\n S S1 1.0 0.07802600000000036 0.9219740000000003 0.25 1.0000\n S S2 1.0 0.630593 0.36940700000000015 0.9399099999999999 1.0000\n S S3 1.0 0.921974 0.078026 0.75 1.0000\n S S4 1.0 0.630593 0.36940700000000015 0.56009 1.0000\n S S5 1.0 0.369407 0.6305930000000002 0.06009 1.0000\n S S6 1.0 0.369407 0.6305930000000002 0.43991 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Zr2Cu2S6Lu\n_chemical_formula_sum \"Na2 Zr2 Cu2 S6 Lu1\"\n_cell_length_a 6.81193218\n_cell_length_b 6.8119321799999994\n_cell_length_c 9.80788\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 148.38130313000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.24915600000000007 0.750844 0.75 1.0000\n Na Na2 1.0 0.7508439999999998 0.249156 0.25 1.0000\n Zr Zr1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.529663 0.47033700000000017 0.75 1.0000\n Cu Cu2 1.0 0.470337 0.529663 0.25 1.0000\n S S1 1.0 0.07802600000000036 0.9219740000000003 0.25 1.0000\n S S2 1.0 0.630593 0.36940700000000015 0.9399099999999999 1.0000\n S S3 1.0 0.921974 0.078026 0.75 1.0000\n S S4 1.0 0.630593 0.36940700000000015 0.56009 1.0000\n S S5 1.0 0.369407 0.6305930000000002 0.06009 1.0000\n S S6 1.0 0.369407 0.6305930000000002 0.43991 1.0000\n Lu Lu1 1.0 0.5106479740000002 0.48935202600000016 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "78e5c3d8-348a-43d1-8e79-6a7095835001", "mp_id": "mp-1212178", "action_prompt": "Insert a Cl atom in the line between atoms at indices 80 and 65, and the inserted atom must be 7.23 angstrom from atom at 80 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4H36S8O48\n_chemical_formula_sum \"In4 H36 S8 O48\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4H36S8O48Cl\n_chemical_formula_sum \"In4 H36 S8 O48 Cl1\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n Cl Cl1 1.0 0.559709791 0.6122942480000001 0.6132285559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c7e7a131-9ba7-4eca-8a3e-1daf70360a97", "mp_id": "mp-17822", "action_prompt": "Insert a Re atom in the line between atoms at indices 28 and 29, and the inserted atom must be 3.25 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy8Mo4O24\n_chemical_formula_sum \"Dy8 Mo4 O24\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy8Mo4O24Re\n_chemical_formula_sum \"Dy8 Mo4 O24 Re1\"\n_cell_length_a 9.85730477\n_cell_length_b 9.857304769999999\n_cell_length_c 5.34113972\n_cell_angle_alpha 74.85744461\n_cell_angle_beta 74.85744461\n_cell_angle_gamma 67.9590639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.78419848 0.55113972 0.62103576 1.0000\n Dy Dy2 1.0 0.44886027999999994 0.21580152 0.8789642399999998 1.0000\n Dy Dy3 1.0 0.21580152000000002 0.44886028 0.37896424 1.0000\n Dy Dy4 1.0 0.55113972 0.78419848 0.12103575999999999 1.0000\n Dy Dy5 1.0 0.8638575600000001 0.13614244 0.75 1.0000\n Dy Dy6 1.0 0.13614243999999998 0.86385756 0.25 1.0000\n Dy Dy7 1.0 0.39234833 0.6076516699999999 0.75 1.0000\n Dy Dy8 1.0 0.60765167 0.39234833 0.25 1.0000\n Mo Mo1 1.0 0.9859940599999998 0.70473232 0.93821493 1.0000\n Mo Mo2 1.0 0.29526768 0.014005939999999998 0.56178507 1.0000\n Mo Mo3 1.0 0.014005939999999982 0.29526768 0.06178506999999999 1.0000\n Mo Mo4 1.0 0.70473232 0.98599406 0.43821493 1.0000\n O O1 1.0 0.42690268 0.38983518 0.07936774 1.0000\n O O2 1.0 0.61016482 0.57309732 0.4206322599999999 1.0000\n O O3 1.0 0.57309732 0.61016482 0.92063226 1.0000\n O O4 1.0 0.38983518 0.42690268 0.57936774 1.0000\n O O5 1.0 0.19240188999999996 0.6631643000000002 0.08347968 1.0000\n O O6 1.0 0.33683569999999996 0.8075981100000001 0.41652032 1.0000\n O O7 1.0 0.80759811 0.3368357 0.9165203199999999 1.0000\n O O8 1.0 0.6631643 0.19240189 0.58347968 1.0000\n O O9 1.0 0.11455873999999998 0.67376647 0.631719 1.0000\n O O10 1.0 0.32623353000000005 0.8854412600000001 0.868281 1.0000\n O O11 1.0 0.8854412599999999 0.32623353 0.368281 1.0000\n O O12 1.0 0.67376647 0.11455874 0.131719 1.0000\n O O13 1.0 0.71200487 0.8167207600000003 0.36111690999999996 1.0000\n O O14 1.0 0.18327924 0.28799513 0.13888309 1.0000\n O O15 1.0 0.28799512999999993 0.18327924 0.63888309 1.0000\n O O16 1.0 0.8167207600000002 0.71200487 0.86111691 1.0000\n O O17 1.0 0.88832049 0.95143283 0.48464503999999997 1.0000\n O O18 1.0 0.04856717 0.11167951 0.01535496 1.0000\n O O19 1.0 0.11167951 0.04856717 0.51535496 1.0000\n O O20 1.0 0.9514328300000002 0.88832049 0.98464504 1.0000\n O O21 1.0 0.5686315699999998 0.9750935300000001 0.74085293 1.0000\n O O22 1.0 0.024906469999999965 0.4313684300000001 0.75914707 1.0000\n O O23 1.0 0.43136843 0.024906469999999997 0.25914707 1.0000\n O O24 1.0 0.97509353 0.56863157 0.24085292999999997 1.0000\n Re Re1 1.0 0.7027350062799999 0.7658473462800001 0.38093193232 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9030f8c-8240-4c26-b9f7-796d85ab9d08", "mp_id": "mp-1181187", "action_prompt": "Insert a Sb atom in the line between atoms at indices 4 and 6, and the inserted atom must be 6.13 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo2C8N8O16\n_chemical_formula_sum \"K8 Mo2 C8 N8 O16\"\n_cell_length_a 13.732543\n_cell_length_b 6.884188\n_cell_length_c 9.085398769999998\n_cell_angle_alpha 71.5159349\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.876947 0.818086 0.657139 1.0000\n K K2 1.0 0.3769469999999999 0.18191399999999996 0.8428610000000001 1.0000\n K K3 1.0 0.12305300000000001 0.18191399999999996 0.34286100000000014 1.0000\n K K4 1.0 0.623053 0.818086 0.157139 1.0000\n K K5 1.0 0.649404 0.4702219999999999 0.8946040000000001 1.0000\n K K6 1.0 0.149404 0.529778 0.605396 1.0000\n K K7 1.0 0.350596 0.529778 0.105396 1.0000\n K K8 1.0 0.8505959999999999 0.4702219999999999 0.3946040000000001 1.0000\n Mo Mo1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.508845 0.8691959999999999 0.758256 1.0000\n C C2 1.0 0.008845 0.130804 0.741744 1.0000\n C C3 1.0 0.491155 0.13080400000000003 0.24174400000000001 1.0000\n C C4 1.0 0.9911550000000001 0.869196 0.258256 1.0000\n C C5 1.0 0.854307 0.863141 0.979387 1.0000\n C C6 1.0 0.3543069999999999 0.136859 0.520613 1.0000\n C C7 1.0 0.145693 0.136859 0.020613 1.0000\n C C8 1.0 0.645693 0.863141 0.47938700000000006 1.0000\n N N1 1.0 0.51 0.8002580000000001 0.894565 1.0000\n N N2 1.0 0.01 0.19974200000000003 0.605435 1.0000\n N N3 1.0 0.49 0.19974200000000003 0.105435 1.0000\n N N4 1.0 0.99 0.800258 0.3945650000000001 1.0000\n N N5 1.0 0.7804910000000002 0.7874309999999999 0.960618 1.0000\n N N6 1.0 0.280491 0.21256900000000004 0.539382 1.0000\n N N7 1.0 0.219509 0.21256900000000004 0.039382 1.0000\n N N8 1.0 0.7195089999999998 0.787431 0.4606180000000002 1.0000\n O O1 1.0 0.557008 0.237718 0.507733 1.0000\n O O2 1.0 0.057008 0.762282 0.992267 1.0000\n O O3 1.0 0.442992 0.762282 0.492267 1.0000\n O O4 1.0 0.942992 0.237718 0.007732999999999999 1.0000\n O O5 1.0 0.527888 0.397077 0.685779 1.0000\n O O6 1.0 0.027888 0.602923 0.814221 1.0000\n O O7 1.0 0.472112 0.602923 0.31422100000000003 1.0000\n O O8 1.0 0.972112 0.397077 0.185779 1.0000\n O O9 1.0 0.794308 0.3626980000000001 0.7241390000000001 1.0000\n O O10 1.0 0.294308 0.6373019999999999 0.775861 1.0000\n O O11 1.0 0.205692 0.637302 0.2758610000000001 1.0000\n O O12 1.0 0.705692 0.362698 0.224139 1.0000\n O O13 1.0 0.754826 0.220295 0.684701 1.0000\n O O14 1.0 0.254826 0.779705 0.8152990000000001 1.0000\n O O15 1.0 0.245174 0.7797049999999999 0.31529900000000016 1.0000\n O O16 1.0 0.745174 0.22029499999999996 0.184701 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo2C8N8O16Sb\n_chemical_formula_sum \"K8 Mo2 C8 N8 O16 Sb1\"\n_cell_length_a 13.732543\n_cell_length_b 6.884188\n_cell_length_c 9.085398769999998\n_cell_angle_alpha 71.5159349\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.876947 0.818086 0.657139 1.0000\n K K2 1.0 0.3769469999999999 0.18191399999999996 0.8428610000000001 1.0000\n K K3 1.0 0.12305300000000001 0.18191399999999996 0.34286100000000014 1.0000\n K K4 1.0 0.623053 0.818086 0.157139 1.0000\n K K5 1.0 0.649404 0.4702219999999999 0.8946040000000001 1.0000\n K K6 1.0 0.149404 0.529778 0.605396 1.0000\n K K7 1.0 0.350596 0.529778 0.105396 1.0000\n K K8 1.0 0.8505959999999999 0.4702219999999999 0.3946040000000001 1.0000\n Mo Mo1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mo Mo2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.508845 0.8691959999999999 0.758256 1.0000\n C C2 1.0 0.008845 0.130804 0.741744 1.0000\n C C3 1.0 0.491155 0.13080400000000003 0.24174400000000001 1.0000\n C C4 1.0 0.9911550000000001 0.869196 0.258256 1.0000\n C C5 1.0 0.854307 0.863141 0.979387 1.0000\n C C6 1.0 0.3543069999999999 0.136859 0.520613 1.0000\n C C7 1.0 0.145693 0.136859 0.020613 1.0000\n C C8 1.0 0.645693 0.863141 0.47938700000000006 1.0000\n N N1 1.0 0.51 0.8002580000000001 0.894565 1.0000\n N N2 1.0 0.01 0.19974200000000003 0.605435 1.0000\n N N3 1.0 0.49 0.19974200000000003 0.105435 1.0000\n N N4 1.0 0.99 0.800258 0.3945650000000001 1.0000\n N N5 1.0 0.7804910000000002 0.7874309999999999 0.960618 1.0000\n N N6 1.0 0.280491 0.21256900000000004 0.539382 1.0000\n N N7 1.0 0.219509 0.21256900000000004 0.039382 1.0000\n N N8 1.0 0.7195089999999998 0.787431 0.4606180000000002 1.0000\n O O1 1.0 0.557008 0.237718 0.507733 1.0000\n O O2 1.0 0.057008 0.762282 0.992267 1.0000\n O O3 1.0 0.442992 0.762282 0.492267 1.0000\n O O4 1.0 0.942992 0.237718 0.007732999999999999 1.0000\n O O5 1.0 0.527888 0.397077 0.685779 1.0000\n O O6 1.0 0.027888 0.602923 0.814221 1.0000\n O O7 1.0 0.472112 0.602923 0.31422100000000003 1.0000\n O O8 1.0 0.972112 0.397077 0.185779 1.0000\n O O9 1.0 0.794308 0.3626980000000001 0.7241390000000001 1.0000\n O O10 1.0 0.294308 0.6373019999999999 0.775861 1.0000\n O O11 1.0 0.205692 0.637302 0.2758610000000001 1.0000\n O O12 1.0 0.705692 0.362698 0.224139 1.0000\n O O13 1.0 0.754826 0.220295 0.684701 1.0000\n O O14 1.0 0.254826 0.779705 0.8152990000000001 1.0000\n O O15 1.0 0.245174 0.7797049999999999 0.31529900000000016 1.0000\n O O16 1.0 0.745174 0.22029499999999996 0.184701 1.0000\n Sb Sb1 1.0 0.4249991920000001 0.5149485559999999 0.3019087920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8283a2b1-7491-4f1a-a693-a593513ebad0", "mp_id": "mp-17461", "action_prompt": "Insert a Pa atom in the line between atoms at indices 12 and 37, and the inserted atom must be 4.02 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ti4P8O28\n_chemical_formula_sum \"Na4 Ti4 P8 O28\"\n_cell_length_a 8.036569\n_cell_length_b 7.479749\n_cell_length_c 9.84832174\n_cell_angle_alpha 68.32817444999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97756 0.7155860000000002 0.790032 1.0000\n Na Na2 1.0 0.4775599999999998 0.2844140000000003 0.709968 1.0000\n Na Na3 1.0 0.02244 0.28441400000000017 0.20996800000000002 1.0000\n Na Na4 1.0 0.52244 0.7155860000000004 0.290032 1.0000\n Ti Ti1 1.0 0.509413 0.7390339999999999 0.749504 1.0000\n Ti Ti2 1.0 0.009413 0.2609659999999999 0.7504960000000003 1.0000\n Ti Ti3 1.0 0.49058699999999994 0.260966 0.250496 1.0000\n Ti Ti4 1.0 0.990587 0.739034 0.249504 1.0000\n P P1 1.0 0.713089 0.32787299999999997 0.9534960000000001 1.0000\n P P2 1.0 0.213089 0.672127 0.546504 1.0000\n P P3 1.0 0.286911 0.672127 0.046504 1.0000\n P P4 1.0 0.7869109999999998 0.327873 0.45349600000000007 1.0000\n P P5 1.0 0.756158 0.9293950000000005 0.954348 1.0000\n P P6 1.0 0.256158 0.07060500000000004 0.545652 1.0000\n P P7 1.0 0.243842 0.07060500000000004 0.045652 1.0000\n P P8 1.0 0.7438419999999997 0.9293950000000006 0.45434800000000003 1.0000\n O O1 1.0 0.657381 0.12648 0.937766 1.0000\n O O2 1.0 0.157381 0.87352 0.562234 1.0000\n O O3 1.0 0.342619 0.87352 0.062234 1.0000\n O O4 1.0 0.842619 0.12648 0.43776600000000004 1.0000\n O O5 1.0 0.393114 0.630534 0.602543 1.0000\n O O6 1.0 0.893114 0.36946600000000024 0.8974570000000001 1.0000\n O O7 1.0 0.606886 0.36946600000000024 0.39745700000000006 1.0000\n O O8 1.0 0.10688599999999995 0.630534 0.102543 1.0000\n O O9 1.0 0.714628 0.8180720000000006 0.617565 1.0000\n O O10 1.0 0.214628 0.18192800000000006 0.8824349999999999 1.0000\n O O11 1.0 0.285372 0.18192800000000003 0.382435 1.0000\n O O12 1.0 0.785372 0.8180720000000004 0.117565 1.0000\n O O13 1.0 0.417503 0.011550000000000034 0.635431 1.0000\n O O14 1.0 0.917503 0.9884500000000002 0.864569 1.0000\n O O15 1.0 0.5824969999999997 0.98845 0.364569 1.0000\n O O16 1.0 0.082497 0.011549999999999996 0.135431 1.0000\n O O17 1.0 0.9132609999999998 0.466054 0.351163 1.0000\n O O18 1.0 0.413261 0.5339460000000004 0.14883700000000002 1.0000\n O O19 1.0 0.086739 0.5339460000000004 0.648837 1.0000\n O O20 1.0 0.586739 0.466054 0.851163 1.0000\n O O21 1.0 0.200255 0.6926950000000003 0.386669 1.0000\n O O22 1.0 0.700255 0.30730500000000016 0.113331 1.0000\n O O23 1.0 0.799745 0.3073050000000002 0.613331 1.0000\n O O24 1.0 0.299745 0.6926950000000002 0.8866689999999999 1.0000\n O O25 1.0 0.8628649999999997 0.8241670000000003 0.391189 1.0000\n O O26 1.0 0.362865 0.17583300000000016 0.108811 1.0000\n O O27 1.0 0.137135 0.175833 0.608811 1.0000\n O O28 1.0 0.637135 0.8241670000000006 0.891189 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ti4P8O28Pa\n_chemical_formula_sum \"Na4 Ti4 P8 O28 Pa1\"\n_cell_length_a 8.036569\n_cell_length_b 7.479749\n_cell_length_c 9.84832174\n_cell_angle_alpha 68.32817444999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97756 0.7155860000000002 0.790032 1.0000\n Na Na2 1.0 0.4775599999999998 0.2844140000000003 0.709968 1.0000\n Na Na3 1.0 0.02244 0.28441400000000017 0.20996800000000002 1.0000\n Na Na4 1.0 0.52244 0.7155860000000004 0.290032 1.0000\n Ti Ti1 1.0 0.509413 0.7390339999999999 0.749504 1.0000\n Ti Ti2 1.0 0.009413 0.2609659999999999 0.7504960000000003 1.0000\n Ti Ti3 1.0 0.49058699999999994 0.260966 0.250496 1.0000\n Ti Ti4 1.0 0.990587 0.739034 0.249504 1.0000\n P P1 1.0 0.713089 0.32787299999999997 0.9534960000000001 1.0000\n P P2 1.0 0.213089 0.672127 0.546504 1.0000\n P P3 1.0 0.286911 0.672127 0.046504 1.0000\n P P4 1.0 0.7869109999999998 0.327873 0.45349600000000007 1.0000\n P P5 1.0 0.756158 0.9293950000000005 0.954348 1.0000\n P P6 1.0 0.256158 0.07060500000000004 0.545652 1.0000\n P P7 1.0 0.243842 0.07060500000000004 0.045652 1.0000\n P P8 1.0 0.7438419999999997 0.9293950000000006 0.45434800000000003 1.0000\n O O1 1.0 0.657381 0.12648 0.937766 1.0000\n O O2 1.0 0.157381 0.87352 0.562234 1.0000\n O O3 1.0 0.342619 0.87352 0.062234 1.0000\n O O4 1.0 0.842619 0.12648 0.43776600000000004 1.0000\n O O5 1.0 0.393114 0.630534 0.602543 1.0000\n O O6 1.0 0.893114 0.36946600000000024 0.8974570000000001 1.0000\n O O7 1.0 0.606886 0.36946600000000024 0.39745700000000006 1.0000\n O O8 1.0 0.10688599999999995 0.630534 0.102543 1.0000\n O O9 1.0 0.714628 0.8180720000000006 0.617565 1.0000\n O O10 1.0 0.214628 0.18192800000000006 0.8824349999999999 1.0000\n O O11 1.0 0.285372 0.18192800000000003 0.382435 1.0000\n O O12 1.0 0.785372 0.8180720000000004 0.117565 1.0000\n O O13 1.0 0.417503 0.011550000000000034 0.635431 1.0000\n O O14 1.0 0.917503 0.9884500000000002 0.864569 1.0000\n O O15 1.0 0.5824969999999997 0.98845 0.364569 1.0000\n O O16 1.0 0.082497 0.011549999999999996 0.135431 1.0000\n O O17 1.0 0.9132609999999998 0.466054 0.351163 1.0000\n O O18 1.0 0.413261 0.5339460000000004 0.14883700000000002 1.0000\n O O19 1.0 0.086739 0.5339460000000004 0.648837 1.0000\n O O20 1.0 0.586739 0.466054 0.851163 1.0000\n O O21 1.0 0.200255 0.6926950000000003 0.386669 1.0000\n O O22 1.0 0.700255 0.30730500000000016 0.113331 1.0000\n O O23 1.0 0.799745 0.3073050000000002 0.613331 1.0000\n O O24 1.0 0.299745 0.6926950000000002 0.8866689999999999 1.0000\n O O25 1.0 0.8628649999999997 0.8241670000000003 0.391189 1.0000\n O O26 1.0 0.362865 0.17583300000000016 0.108811 1.0000\n O O27 1.0 0.137135 0.175833 0.608811 1.0000\n O O28 1.0 0.637135 0.8241670000000006 0.891189 1.0000\n Pa Pa1 1.0 0.735529793 0.6998437900000003 0.644012727 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45a657b3-694a-432c-9491-0cd362c08102", "mp_id": "mp-1213024", "action_prompt": "Insert a Pd atom in the line between atoms at indices 15 and 1, and the inserted atom must be 1.54 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Ge6Pt18\n_chemical_formula_sum \"Er4 Ge6 Pt18\"\n_cell_length_a 7.81079378\n_cell_length_b 7.81079378\n_cell_length_c 10.08773752\n_cell_angle_alpha 67.10766358\n_cell_angle_beta 67.10766358\n_cell_angle_gamma 60.213991459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.41567200000000004 0.244351 0.25069 1.0000\n Er Er2 1.0 0.5843280000000001 0.7556489999999999 0.74931 1.0000\n Er Er3 1.0 0.755649 0.584328 0.24931000000000003 1.0000\n Er Er4 1.0 0.2443510000000001 0.4156719999999999 0.75069 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge2 1.0 1.7056750787116387e-16 0.4999999999999998 0.4999999999999999 1.0000\n Ge Ge3 1.0 0.639185 0.18174999999999994 0.497826 1.0000\n Ge Ge4 1.0 0.36081500000000005 0.8182499999999999 0.502174 1.0000\n Ge Ge5 1.0 0.81825 0.360815 0.002174 1.0000\n Ge Ge6 1.0 0.18175000000000005 0.6391849999999997 0.9978260000000001 1.0000\n Pt Pt1 1.0 0.2965750000000002 0.9161729999999996 0.256638 1.0000\n Pt Pt2 1.0 0.703425 0.08382700000000003 0.743362 1.0000\n Pt Pt3 1.0 0.08382699999999994 0.703425 0.24336200000000002 1.0000\n Pt Pt4 1.0 0.916173 0.296575 0.756638 1.0000\n Pt Pt5 1.0 0.47803700000000005 0.6394979999999999 0.077959 1.0000\n Pt Pt6 1.0 0.5219630000000001 0.36050199999999993 0.922041 1.0000\n Pt Pt7 1.0 0.3605020000000005 0.521963 0.422041 1.0000\n Pt Pt8 1.0 0.6394980000000003 0.47803699999999966 0.577959 1.0000\n Pt Pt9 1.0 0.8653610000000006 0.134639 0.25 1.0000\n Pt Pt10 1.0 0.13463900000000004 0.865361 0.75 1.0000\n Pt Pt11 1.0 0.8002870000000003 0.9793529999999998 0.072056 1.0000\n Pt Pt12 1.0 0.199713 0.020647000000000006 0.9279439999999999 1.0000\n Pt Pt13 1.0 0.020647000000000006 0.199713 0.427944 1.0000\n Pt Pt14 1.0 0.979353 0.800287 0.572056 1.0000\n Pt Pt15 1.0 0.6930710000000001 0.860047 0.421243 1.0000\n Pt Pt16 1.0 0.306929 0.139953 0.578757 1.0000\n Pt Pt17 1.0 0.13995300000000005 0.30692899999999995 0.078757 1.0000\n Pt Pt18 1.0 0.8600470000000002 0.6930709999999997 0.921243 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Ge6Pt18Pd\n_chemical_formula_sum \"Er4 Ge6 Pt18 Pd1\"\n_cell_length_a 7.81079378\n_cell_length_b 7.81079378\n_cell_length_c 10.08773752\n_cell_angle_alpha 67.10766358\n_cell_angle_beta 67.10766358\n_cell_angle_gamma 60.213991459999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.41567200000000004 0.244351 0.25069 1.0000\n Er Er2 1.0 0.5843280000000001 0.7556489999999999 0.74931 1.0000\n Er Er3 1.0 0.755649 0.584328 0.24931000000000003 1.0000\n Er Er4 1.0 0.2443510000000001 0.4156719999999999 0.75069 1.0000\n Ge Ge1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ge Ge2 1.0 1.7056750787116387e-16 0.4999999999999998 0.4999999999999999 1.0000\n Ge Ge3 1.0 0.639185 0.18174999999999994 0.497826 1.0000\n Ge Ge4 1.0 0.36081500000000005 0.8182499999999999 0.502174 1.0000\n Ge Ge5 1.0 0.81825 0.360815 0.002174 1.0000\n Ge Ge6 1.0 0.18175000000000005 0.6391849999999997 0.9978260000000001 1.0000\n Pt Pt1 1.0 0.2965750000000002 0.9161729999999996 0.256638 1.0000\n Pt Pt2 1.0 0.703425 0.08382700000000003 0.743362 1.0000\n Pt Pt3 1.0 0.08382699999999994 0.703425 0.24336200000000002 1.0000\n Pt Pt4 1.0 0.916173 0.296575 0.756638 1.0000\n Pt Pt5 1.0 0.47803700000000005 0.6394979999999999 0.077959 1.0000\n Pt Pt6 1.0 0.5219630000000001 0.36050199999999993 0.922041 1.0000\n Pt Pt7 1.0 0.3605020000000005 0.521963 0.422041 1.0000\n Pt Pt8 1.0 0.6394980000000003 0.47803699999999966 0.577959 1.0000\n Pt Pt9 1.0 0.8653610000000006 0.134639 0.25 1.0000\n Pt Pt10 1.0 0.13463900000000004 0.865361 0.75 1.0000\n Pt Pt11 1.0 0.8002870000000003 0.9793529999999998 0.072056 1.0000\n Pt Pt12 1.0 0.199713 0.020647000000000006 0.9279439999999999 1.0000\n Pt Pt13 1.0 0.020647000000000006 0.199713 0.427944 1.0000\n Pt Pt14 1.0 0.979353 0.800287 0.572056 1.0000\n Pt Pt15 1.0 0.6930710000000001 0.860047 0.421243 1.0000\n Pt Pt16 1.0 0.306929 0.139953 0.578757 1.0000\n Pt Pt17 1.0 0.13995300000000005 0.30692899999999995 0.078757 1.0000\n Pt Pt18 1.0 0.8600470000000002 0.6930709999999997 0.921243 1.0000\n Pd Pd1 1.0 0.5532078650000001 0.5584706469999999 0.8355027690000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "610dae2e-8e09-4d87-88c3-978c1ef959cc", "mp_id": "mp-1376216", "action_prompt": "Insert a Cf atom in the line between atoms at indices 3 and 11, and the inserted atom must be 0.74 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4V8O16\n_chemical_formula_sum \"Mg4 V8 O16\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4V8O16Cf\n_chemical_formula_sum \"Mg4 V8 O16 Cf1\"\n_cell_length_a 2.964384\n_cell_length_b 9.169554\n_cell_length_c 10.559834\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7500000000000001 0.7451839999999997 0.348802 1.0000\n Mg Mg2 1.0 0.25 0.254816 0.651198 1.0000\n Mg Mg3 1.0 0.7500000000000001 0.24518399999999999 0.151198 1.0000\n Mg Mg4 1.0 0.25 0.754816 0.848802 1.0000\n V V1 1.0 0.25 0.911399 0.10294800000000001 1.0000\n V V2 1.0 0.7500000000000001 0.588601 0.602948 1.0000\n V V3 1.0 0.25 0.41139899999999996 0.39705199999999996 1.0000\n V V4 1.0 0.7500000000000001 0.088601 0.897052 1.0000\n V V5 1.0 0.7500000000000001 0.064116 0.38202600000000003 1.0000\n V V6 1.0 0.25 0.935884 0.617974 1.0000\n V V7 1.0 0.7500000000000001 0.564116 0.117974 1.0000\n V V8 1.0 0.25 0.43588399999999994 0.882026 1.0000\n O O1 1.0 0.25 0.409596 0.073343 1.0000\n O O2 1.0 0.7500000000000001 0.590404 0.9266569999999998 1.0000\n O O3 1.0 0.25 0.909596 0.42665700000000006 1.0000\n O O4 1.0 0.7500000000000001 0.09040399999999997 0.573343 1.0000\n O O5 1.0 0.25 0.531595 0.715697 1.0000\n O O6 1.0 0.7500000000000001 0.46840499999999996 0.284303 1.0000\n O O7 1.0 0.25 0.031595 0.784303 1.0000\n O O8 1.0 0.7500000000000001 0.968405 0.21569700000000003 1.0000\n O O9 1.0 0.25 0.125671 0.034458 1.0000\n O O10 1.0 0.7500000000000001 0.8743289999999999 0.965542 1.0000\n O O11 1.0 0.25 0.625671 0.46554200000000007 1.0000\n O O12 1.0 0.7500000000000001 0.374329 0.534458 1.0000\n O O13 1.0 0.7500000000000001 0.293462 0.815401 1.0000\n O O14 1.0 0.25 0.7065379999999998 0.184599 1.0000\n O O15 1.0 0.25 0.206538 0.315401 1.0000\n O O16 1.0 0.7500000000000001 0.793462 0.684599 1.0000\n Cf Cf1 1.0 0.25 0.674445136 0.8571744479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d83b755-3b28-4939-8913-d1afce9a625d", "mp_id": "mp-1239174", "action_prompt": "Insert a I atom in the line between atoms at indices 9 and 14, and the inserted atom must be 1.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cr4Cu4S16\n_chemical_formula_sum \"Ti4 Cr4 Cu4 S16\"\n_cell_length_a 5.730751\n_cell_length_b 7.036218\n_cell_length_c 11.880694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.026378000000000002 0.7500000000000001 0.24951599999999996 1.0000\n Ti Ti2 1.0 0.973622 0.25 0.750484 1.0000\n Ti Ti3 1.0 0.526378 0.25 0.250484 1.0000\n Ti Ti4 1.0 0.47362200000000004 0.7500000000000001 0.749516 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.5 0.0 1.0000\n Cu Cu1 1.0 0.89584 0.25 0.09577899999999999 1.0000\n Cu Cu2 1.0 0.10416 0.7500000000000001 0.9042209999999999 1.0000\n Cu Cu3 1.0 0.39584 0.7500000000000001 0.404221 1.0000\n Cu Cu4 1.0 0.60416 0.25 0.595779 1.0000\n S S1 1.0 0.734684 0.9869290000000003 0.169563 1.0000\n S S2 1.0 0.265316 0.013071000000000004 0.8304369999999999 1.0000\n S S3 1.0 0.234684 0.013071000000000004 0.330437 1.0000\n S S4 1.0 0.7653160000000001 0.9869290000000003 0.669563 1.0000\n S S5 1.0 0.7653160000000001 0.513071 0.669563 1.0000\n S S6 1.0 0.234684 0.48692900000000017 0.330437 1.0000\n S S7 1.0 0.265316 0.48692900000000017 0.8304369999999999 1.0000\n S S8 1.0 0.734684 0.513071 0.169563 1.0000\n S S9 1.0 0.264929 0.7500000000000001 0.083289 1.0000\n S S10 1.0 0.735071 0.25 0.916711 1.0000\n S S11 1.0 0.7649290000000001 0.25 0.41671099999999994 1.0000\n S S12 1.0 0.235071 0.7500000000000001 0.583289 1.0000\n S S13 1.0 0.283525 0.25 0.083759 1.0000\n S S14 1.0 0.716475 0.7500000000000001 0.9162409999999999 1.0000\n S S15 1.0 0.783525 0.7500000000000001 0.416241 1.0000\n S S16 1.0 0.216475 0.25 0.583759 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cr4Cu4S16I\n_chemical_formula_sum \"Ti4 Cr4 Cu4 S16 I1\"\n_cell_length_a 5.730751\n_cell_length_b 7.036218\n_cell_length_c 11.880694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.026378000000000002 0.7500000000000001 0.24951599999999996 1.0000\n Ti Ti2 1.0 0.973622 0.25 0.750484 1.0000\n Ti Ti3 1.0 0.526378 0.25 0.250484 1.0000\n Ti Ti4 1.0 0.47362200000000004 0.7500000000000001 0.749516 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.5 0.0 1.0000\n Cu Cu1 1.0 0.89584 0.25 0.09577899999999999 1.0000\n Cu Cu2 1.0 0.10416 0.7500000000000001 0.9042209999999999 1.0000\n Cu Cu3 1.0 0.39584 0.7500000000000001 0.404221 1.0000\n Cu Cu4 1.0 0.60416 0.25 0.595779 1.0000\n S S1 1.0 0.734684 0.9869290000000003 0.169563 1.0000\n S S2 1.0 0.265316 0.013071000000000004 0.8304369999999999 1.0000\n S S3 1.0 0.234684 0.013071000000000004 0.330437 1.0000\n S S4 1.0 0.7653160000000001 0.9869290000000003 0.669563 1.0000\n S S5 1.0 0.7653160000000001 0.513071 0.669563 1.0000\n S S6 1.0 0.234684 0.48692900000000017 0.330437 1.0000\n S S7 1.0 0.265316 0.48692900000000017 0.8304369999999999 1.0000\n S S8 1.0 0.734684 0.513071 0.169563 1.0000\n S S9 1.0 0.264929 0.7500000000000001 0.083289 1.0000\n S S10 1.0 0.735071 0.25 0.916711 1.0000\n S S11 1.0 0.7649290000000001 0.25 0.41671099999999994 1.0000\n S S12 1.0 0.235071 0.7500000000000001 0.583289 1.0000\n S S13 1.0 0.283525 0.25 0.083759 1.0000\n S S14 1.0 0.716475 0.7500000000000001 0.9162409999999999 1.0000\n S S15 1.0 0.783525 0.7500000000000001 0.416241 1.0000\n S S16 1.0 0.216475 0.25 0.583759 1.0000\n I I1 1.0 0.130003752 0.6040880580000001 0.790611768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4f2772c-2542-4bed-8761-963f23518a6c", "mp_id": "mp-1046918", "action_prompt": "Insert a Mn atom in the line between atoms at indices 9 and 10, and the inserted atom must be 3.88 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ti4O8\n_chemical_formula_sum \"Ca4 Ti4 O8\"\n_cell_length_a 2.98719992\n_cell_length_b 8.43779539\n_cell_length_c 9.04107259\n_cell_angle_alpha 85.8211923\n_cell_angle_beta 80.76044051\n_cell_angle_gamma 79.79836391000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33371500000000004 0.048815 0.276918 1.0000\n Ca Ca2 1.0 0.662834 0.9310320000000001 0.751226 1.0000\n Ca Ca3 1.0 0.08815900000000002 0.726331 0.08565 1.0000\n Ca Ca4 1.0 0.907563 0.25357299999999994 0.9425190000000001 1.0000\n Ti Ti1 1.0 0.551831 0.2972 0.601271 1.0000\n Ti Ti2 1.0 0.14474000000000006 0.407102 0.29688 1.0000\n Ti Ti3 1.0 0.8511769999999997 0.5727700000000001 0.731249 1.0000\n Ti Ti4 1.0 0.4440000000000002 0.682798 0.427082 1.0000\n O O1 1.0 0.8475599999999991 0.736878 0.570193 1.0000\n O O2 1.0 0.3914829999999999 0.4125619999999999 0.812287 1.0000\n O O3 1.0 0.6042289999999999 0.56742 0.215958 1.0000\n O O4 1.0 0.14835600000000007 0.243047 0.458004 1.0000\n O O5 1.0 0.07541100000000006 0.138851 0.717185 1.0000\n O O6 1.0 0.765387 0.259621 0.198895 1.0000\n O O7 1.0 0.920993 0.841048 0.311018 1.0000\n O O8 1.0 0.23083700000000007 0.72029 0.82928 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ti4O8Mn\n_chemical_formula_sum \"Ca4 Ti4 O8 Mn1\"\n_cell_length_a 2.98719992\n_cell_length_b 8.43779539\n_cell_length_c 9.04107259\n_cell_angle_alpha 85.8211923\n_cell_angle_beta 80.76044051\n_cell_angle_gamma 79.79836391000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.33371500000000004 0.048815 0.276918 1.0000\n Ca Ca2 1.0 0.662834 0.9310320000000001 0.751226 1.0000\n Ca Ca3 1.0 0.08815900000000002 0.726331 0.08565 1.0000\n Ca Ca4 1.0 0.907563 0.25357299999999994 0.9425190000000001 1.0000\n Ti Ti1 1.0 0.551831 0.2972 0.601271 1.0000\n Ti Ti2 1.0 0.14474000000000006 0.407102 0.29688 1.0000\n Ti Ti3 1.0 0.8511769999999997 0.5727700000000001 0.731249 1.0000\n Ti Ti4 1.0 0.4440000000000002 0.682798 0.427082 1.0000\n O O1 1.0 0.8475599999999991 0.736878 0.570193 1.0000\n O O2 1.0 0.3914829999999999 0.4125619999999999 0.812287 1.0000\n O O3 1.0 0.6042289999999999 0.56742 0.215958 1.0000\n O O4 1.0 0.14835600000000007 0.243047 0.458004 1.0000\n O O5 1.0 0.07541100000000006 0.138851 0.717185 1.0000\n O O6 1.0 0.765387 0.259621 0.198895 1.0000\n O O7 1.0 0.920993 0.841048 0.311018 1.0000\n O O8 1.0 0.23083700000000007 0.72029 0.82928 1.0000\n Mn Mn1 1.0 0.5440218820000001 0.523595186 0.38471910699999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2f67b4aa-f9b1-4218-9554-a8f673409325", "mp_id": "mp-1179245", "action_prompt": "Insert a Ra atom in the line between atoms at indices 36 and 6, and the inserted atom must be 1.41 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6H12O20\n_chemical_formula_sum \"V6 H12 O20\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6H12O20Ra\n_chemical_formula_sum \"V6 H12 O20 Ra1\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n Ra Ra1 1.0 0.2427150550000001 0.3367816099999999 0.5904478349999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83157be1-f6c6-4d1a-a68a-d79612bca661", "mp_id": "mp-1227202", "action_prompt": "Insert a Zr atom in the line between atoms at indices 26 and 24, and the inserted atom must be 10.00 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaAl4Si8O24\n_chemical_formula_sum \"Ca1 Al4 Si8 O24\"\n_cell_length_a 5.220244\n_cell_length_b 9.08413944\n_cell_length_c 15.75302611\n_cell_angle_alpha 106.48491115999998\n_cell_angle_beta 99.41094523999999\n_cell_angle_gamma 89.8090608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.044324999999999906 0.04430599999999991 0.27801699999999985 1.0000\n Al Al1 1.0 0.9589069999999996 0.6158239999999999 0.7785509999999997 1.0000\n Al Al2 1.0 0.4568459999999998 0.11627299999999983 0.7785569999999997 1.0000\n Al Al3 1.0 0.9464529999999999 0.28744199999999975 0.7788779999999996 1.0000\n Al Al4 1.0 0.444225 0.7869739999999997 0.7782919999999999 1.0000\n Si Si1 1.0 0.7107939999999997 0.36800999999999984 0.5984079999999997 1.0000\n Si Si2 1.0 0.211116 0.8677650000000001 0.598503 1.0000\n Si Si3 1.0 0.6965590000000002 0.039508999999999996 0.598414 1.0000\n Si Si4 1.0 0.19650099999999981 0.539684 0.5985009999999996 1.0000\n Si Si5 1.0 0.19216499999999986 0.5352739999999997 0.9587679999999996 1.0000\n Si Si6 1.0 0.692328 0.03555799999999989 0.958623 1.0000\n Si Si7 1.0 0.7065939999999999 0.3638699999999999 0.9588669999999998 1.0000\n Si Si8 1.0 0.2070159999999998 0.8634499999999998 0.9586099999999996 1.0000\n O O1 1.0 0.98587 0.9855519999999997 0.9908609999999997 1.0000\n O O2 1.0 0.48578199999999994 0.485971 0.988899 1.0000\n O O3 1.0 0.7190599999999997 0.10948999999999984 0.7067319999999997 1.0000\n O O4 1.0 0.218962 0.608949 0.706997 1.0000\n O O5 1.0 0.803291 0.414006 0.706821 1.0000\n O O6 1.0 0.305193 0.914166 0.706918 1.0000\n O O7 1.0 0.7194659999999998 0.1811709999999998 0.5536759999999996 1.0000\n O O8 1.0 0.22035699999999994 0.681635 0.554813 1.0000\n O O9 1.0 0.9129289999999999 0.449589 0.554094 1.0000\n O O10 1.0 0.4111029999999997 0.9514269999999999 0.5539869999999997 1.0000\n O O11 1.0 0.22093399999999982 0.22110999999999967 0.7176299999999997 1.0000\n O O12 1.0 0.721283 0.720797 0.716883 1.0000\n O O13 1.0 0.491492 0.952871 0.0033589999999999987 1.0000\n O O14 1.0 0.990806 0.45267399999999997 0.002635 1.0000\n O O15 1.0 0.68388 0.221514 0.0027569999999999986 1.0000\n O O16 1.0 0.183344 0.7222839999999998 0.0032739999999999987 1.0000\n O O17 1.0 0.18198799999999998 0.182173 0.839591 1.0000\n O O18 1.0 0.6822649999999999 0.68249 0.8402549999999996 1.0000\n O O19 1.0 0.9178749999999998 0.918078 0.56772 1.0000\n O O20 1.0 0.416541 0.41652699999999987 0.567547 1.0000\n O O21 1.0 0.18420100000000003 0.7947519999999998 0.850355 1.0000\n O O22 1.0 0.683974 0.29353100000000004 0.850327 1.0000\n O O23 1.0 0.6002889999999997 0.988642 0.8502809999999996 1.0000\n O O24 1.0 0.09848699999999985 0.48986199999999996 0.8502999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaAl4Si8O24Zr\n_chemical_formula_sum \"Ca1 Al4 Si8 O24 Zr1\"\n_cell_length_a 5.220244\n_cell_length_b 9.08413944\n_cell_length_c 15.75302611\n_cell_angle_alpha 106.48491115999998\n_cell_angle_beta 99.41094523999999\n_cell_angle_gamma 89.8090608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.044324999999999906 0.04430599999999991 0.27801699999999985 1.0000\n Al Al1 1.0 0.9589069999999996 0.6158239999999999 0.7785509999999997 1.0000\n Al Al2 1.0 0.4568459999999998 0.11627299999999983 0.7785569999999997 1.0000\n Al Al3 1.0 0.9464529999999999 0.28744199999999975 0.7788779999999996 1.0000\n Al Al4 1.0 0.444225 0.7869739999999997 0.7782919999999999 1.0000\n Si Si1 1.0 0.7107939999999997 0.36800999999999984 0.5984079999999997 1.0000\n Si Si2 1.0 0.211116 0.8677650000000001 0.598503 1.0000\n Si Si3 1.0 0.6965590000000002 0.039508999999999996 0.598414 1.0000\n Si Si4 1.0 0.19650099999999981 0.539684 0.5985009999999996 1.0000\n Si Si5 1.0 0.19216499999999986 0.5352739999999997 0.9587679999999996 1.0000\n Si Si6 1.0 0.692328 0.03555799999999989 0.958623 1.0000\n Si Si7 1.0 0.7065939999999999 0.3638699999999999 0.9588669999999998 1.0000\n Si Si8 1.0 0.2070159999999998 0.8634499999999998 0.9586099999999996 1.0000\n O O1 1.0 0.98587 0.9855519999999997 0.9908609999999997 1.0000\n O O2 1.0 0.48578199999999994 0.485971 0.988899 1.0000\n O O3 1.0 0.7190599999999997 0.10948999999999984 0.7067319999999997 1.0000\n O O4 1.0 0.218962 0.608949 0.706997 1.0000\n O O5 1.0 0.803291 0.414006 0.706821 1.0000\n O O6 1.0 0.305193 0.914166 0.706918 1.0000\n O O7 1.0 0.7194659999999998 0.1811709999999998 0.5536759999999996 1.0000\n O O8 1.0 0.22035699999999994 0.681635 0.554813 1.0000\n O O9 1.0 0.9129289999999999 0.449589 0.554094 1.0000\n O O10 1.0 0.4111029999999997 0.9514269999999999 0.5539869999999997 1.0000\n O O11 1.0 0.22093399999999982 0.22110999999999967 0.7176299999999997 1.0000\n O O12 1.0 0.721283 0.720797 0.716883 1.0000\n O O13 1.0 0.491492 0.952871 0.0033589999999999987 1.0000\n O O14 1.0 0.990806 0.45267399999999997 0.002635 1.0000\n O O15 1.0 0.68388 0.221514 0.0027569999999999986 1.0000\n O O16 1.0 0.183344 0.7222839999999998 0.0032739999999999987 1.0000\n O O17 1.0 0.18198799999999998 0.182173 0.839591 1.0000\n O O18 1.0 0.6822649999999999 0.68249 0.8402549999999996 1.0000\n O O19 1.0 0.9178749999999998 0.918078 0.56772 1.0000\n O O20 1.0 0.416541 0.41652699999999987 0.567547 1.0000\n O O21 1.0 0.18420100000000003 0.7947519999999998 0.850355 1.0000\n O O22 1.0 0.683974 0.29353100000000004 0.850327 1.0000\n O O23 1.0 0.6002889999999997 0.988642 0.8502809999999996 1.0000\n O O24 1.0 0.09848699999999985 0.48986199999999996 0.8502999999999996 1.0000\n Zr Zr1 1.0 0.748774346 0.693448454 0.644029704 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1697f553-3c47-45cd-9ccd-69575821d4bb", "mp_id": "mp-1194797", "action_prompt": "Insert a Li atom in the line between atoms at indices 22 and 8, and the inserted atom must be 2.09 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8H12Se4O22\n_chemical_formula_sum \"Na8 H12 Se4 O22\"\n_cell_length_a 5.58353291\n_cell_length_b 5.58353291\n_cell_length_c 18.29789639\n_cell_angle_alpha 96.74568174\n_cell_angle_beta 96.74568174\n_cell_angle_gamma 103.30429614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.05224199999999998 0.372755 0.808721 1.0000\n Na Na2 1.0 0.564034 0.24352 0.191279 1.0000\n Na Na3 1.0 0.49352 0.3140339999999999 0.691279 1.0000\n Na Na4 1.0 0.622755 0.8022419999999998 0.308721 1.0000\n Na Na5 1.0 0.3084180000000001 0.8937040000000002 0.9946460000000001 1.0000\n Na Na6 1.0 0.8990589999999998 0.313772 0.005354 1.0000\n Na Na7 1.0 0.563772 0.649059 0.505354 1.0000\n Na Na8 1.0 0.14370399999999994 0.05841800000000004 0.49464600000000003 1.0000\n H H1 1.0 0.47035799999999994 0.09484700000000001 0.828602 1.0000\n H H2 1.0 0.266245 0.641757 0.171398 1.0000\n H H3 1.0 0.891757 0.016245000000000013 0.671398 1.0000\n H H4 1.0 0.344847 0.220358 0.328602 1.0000\n H H5 1.0 0.26586499999999996 0.9199689999999998 0.767591 1.0000\n H H6 1.0 0.15237799999999996 0.49827399999999994 0.232409 1.0000\n H H7 1.0 0.748274 0.9023779999999998 0.732409 1.0000\n H H8 1.0 0.16996899999999995 0.015864999999999997 0.267591 1.0000\n H H9 1.0 0.4638689999999999 0.4153109999999999 0.042035 1.0000\n H H10 1.0 0.373277 0.421835 0.957965 1.0000\n H H11 1.0 0.671835 0.12327700000000001 0.45796500000000007 1.0000\n H H12 1.0 0.665311 0.213869 0.542035 1.0000\n Se Se1 1.0 0.713885 0.739719 0.87702 1.0000\n Se Se2 1.0 0.8626979999999999 0.8368649999999997 0.12298 1.0000\n Se Se3 1.0 0.086865 0.612698 0.62298 1.0000\n Se Se4 1.0 0.989719 0.463885 0.37702 1.0000\n O O1 1.0 0.4238690000000001 0.6235669999999999 0.8949300000000001 1.0000\n O O2 1.0 0.728637 0.528939 0.10507 1.0000\n O O3 1.0 0.778939 0.4786369999999999 0.60507 1.0000\n O O4 1.0 0.873567 0.17386900000000002 0.39493 1.0000\n O O5 1.0 0.9189779999999997 0.64856 0.934658 1.0000\n O O6 1.0 0.7139019999999999 0.9843209999999999 0.065342 1.0000\n O O7 1.0 0.23432099999999995 0.46390199999999987 0.565342 1.0000\n O O8 1.0 0.8985599999999999 0.6689779999999997 0.434658 1.0000\n O O9 1.0 0.7447299999999999 0.635829 0.789902 1.0000\n O O10 1.0 0.845927 0.954829 0.210098 1.0000\n O O11 1.0 0.20482899999999996 0.5959269999999999 0.710098 1.0000\n O O12 1.0 0.8858289999999998 0.49472999999999995 0.289902 1.0000\n O O13 1.0 0.7622119999999999 0.05105000000000001 0.887857 1.0000\n O O14 1.0 0.163193 0.874356 0.112143 1.0000\n O O15 1.0 0.12435599999999998 0.913193 0.612143 1.0000\n O O16 1.0 0.30105 0.512212 0.387857 1.0000\n O O17 1.0 0.322477 0.09362099999999986 0.793124 1.0000\n O O18 1.0 0.300497 0.529353 0.206876 1.0000\n O O19 1.0 0.779353 0.05049699999999997 0.706876 1.0000\n O O20 1.0 0.3436209999999999 0.07247699999999996 0.293124 1.0000\n O O21 1.0 0.3292669999999999 0.329267 0.0 1.0000\n O O22 1.0 0.5792670000000001 0.07926699999999996 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8H12Se4O22Li\n_chemical_formula_sum \"Na8 H12 Se4 O22 Li1\"\n_cell_length_a 5.58353291\n_cell_length_b 5.58353291\n_cell_length_c 18.29789639\n_cell_angle_alpha 96.74568174\n_cell_angle_beta 96.74568174\n_cell_angle_gamma 103.30429614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.05224199999999998 0.372755 0.808721 1.0000\n Na Na2 1.0 0.564034 0.24352 0.191279 1.0000\n Na Na3 1.0 0.49352 0.3140339999999999 0.691279 1.0000\n Na Na4 1.0 0.622755 0.8022419999999998 0.308721 1.0000\n Na Na5 1.0 0.3084180000000001 0.8937040000000002 0.9946460000000001 1.0000\n Na Na6 1.0 0.8990589999999998 0.313772 0.005354 1.0000\n Na Na7 1.0 0.563772 0.649059 0.505354 1.0000\n Na Na8 1.0 0.14370399999999994 0.05841800000000004 0.49464600000000003 1.0000\n H H1 1.0 0.47035799999999994 0.09484700000000001 0.828602 1.0000\n H H2 1.0 0.266245 0.641757 0.171398 1.0000\n H H3 1.0 0.891757 0.016245000000000013 0.671398 1.0000\n H H4 1.0 0.344847 0.220358 0.328602 1.0000\n H H5 1.0 0.26586499999999996 0.9199689999999998 0.767591 1.0000\n H H6 1.0 0.15237799999999996 0.49827399999999994 0.232409 1.0000\n H H7 1.0 0.748274 0.9023779999999998 0.732409 1.0000\n H H8 1.0 0.16996899999999995 0.015864999999999997 0.267591 1.0000\n H H9 1.0 0.4638689999999999 0.4153109999999999 0.042035 1.0000\n H H10 1.0 0.373277 0.421835 0.957965 1.0000\n H H11 1.0 0.671835 0.12327700000000001 0.45796500000000007 1.0000\n H H12 1.0 0.665311 0.213869 0.542035 1.0000\n Se Se1 1.0 0.713885 0.739719 0.87702 1.0000\n Se Se2 1.0 0.8626979999999999 0.8368649999999997 0.12298 1.0000\n Se Se3 1.0 0.086865 0.612698 0.62298 1.0000\n Se Se4 1.0 0.989719 0.463885 0.37702 1.0000\n O O1 1.0 0.4238690000000001 0.6235669999999999 0.8949300000000001 1.0000\n O O2 1.0 0.728637 0.528939 0.10507 1.0000\n O O3 1.0 0.778939 0.4786369999999999 0.60507 1.0000\n O O4 1.0 0.873567 0.17386900000000002 0.39493 1.0000\n O O5 1.0 0.9189779999999997 0.64856 0.934658 1.0000\n O O6 1.0 0.7139019999999999 0.9843209999999999 0.065342 1.0000\n O O7 1.0 0.23432099999999995 0.46390199999999987 0.565342 1.0000\n O O8 1.0 0.8985599999999999 0.6689779999999997 0.434658 1.0000\n O O9 1.0 0.7447299999999999 0.635829 0.789902 1.0000\n O O10 1.0 0.845927 0.954829 0.210098 1.0000\n O O11 1.0 0.20482899999999996 0.5959269999999999 0.710098 1.0000\n O O12 1.0 0.8858289999999998 0.49472999999999995 0.289902 1.0000\n O O13 1.0 0.7622119999999999 0.05105000000000001 0.887857 1.0000\n O O14 1.0 0.163193 0.874356 0.112143 1.0000\n O O15 1.0 0.12435599999999998 0.913193 0.612143 1.0000\n O O16 1.0 0.30105 0.512212 0.387857 1.0000\n O O17 1.0 0.322477 0.09362099999999986 0.793124 1.0000\n O O18 1.0 0.300497 0.529353 0.206876 1.0000\n O O19 1.0 0.779353 0.05049699999999997 0.706876 1.0000\n O O20 1.0 0.3436209999999999 0.07247699999999996 0.293124 1.0000\n O O21 1.0 0.3292669999999999 0.329267 0.0 1.0000\n O O22 1.0 0.5792670000000001 0.07926699999999996 0.4999999999999999 1.0000\n Li Li1 1.0 0.23182535399999996 0.41695032199999993 0.700705116 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "494e7f1f-5cbd-4aae-b4a7-66556ff358c8", "mp_id": "mp-755879", "action_prompt": "Insert a Lr atom in the line between atoms at indices 9 and 0, and the inserted atom must be 2.11 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe8O2F14\n_chemical_formula_sum \"Fe8 O2 F14\"\n_cell_length_a 5.84111594\n_cell_length_b 5.841115939999999\n_cell_length_c 9.30339359\n_cell_angle_alpha 87.90472414000001\n_cell_angle_beta 87.90472414000001\n_cell_angle_gamma 72.45604279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.11822499999999997 0.118225 0.3708750000000001 1.0000\n Fe Fe2 1.0 0.881775 0.881775 0.629125 1.0000\n Fe Fe3 1.0 0.7310759999999998 0.731076 0.24624000000000001 1.0000\n Fe Fe4 1.0 0.0 0.0 0.0 1.0000\n Fe Fe5 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.6144669999999998 0.6144670000000001 0.859025 1.0000\n Fe Fe7 1.0 0.385533 0.385533 0.140975 1.0000\n Fe Fe8 1.0 0.2689239999999999 0.268924 0.75376 1.0000\n O O1 1.0 0.476201 0.476201 0.7120390000000001 1.0000\n O O2 1.0 0.523799 0.5237990000000001 0.287961 1.0000\n F F1 1.0 0.19767499999999988 0.8023250000000001 0.49999999999999994 1.0000\n F F2 1.0 0.053386999999999976 0.44067900000000004 0.24454 1.0000\n F F3 1.0 0.802325 0.197675 0.49999999999999994 1.0000\n F F4 1.0 0.231197 0.231197 0.974454 1.0000\n F F5 1.0 0.960956 0.960956 0.22544700000000004 1.0000\n F F6 1.0 0.726529 0.726529 0.4757620000000001 1.0000\n F F7 1.0 0.7688029999999999 0.7688030000000001 0.025546 1.0000\n F F8 1.0 0.039044 0.03904400000000001 0.774553 1.0000\n F F9 1.0 0.273471 0.273471 0.524238 1.0000\n F F10 1.0 0.6953779999999999 0.304622 0.0 1.0000\n F F11 1.0 0.440679 0.053387 0.24454 1.0000\n F F12 1.0 0.946613 0.559321 0.75546 1.0000\n F F13 1.0 0.30462200000000006 0.695378 0.0 1.0000\n F F14 1.0 0.5593209999999997 0.9466130000000003 0.75546 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe8O2F14Lr\n_chemical_formula_sum \"Fe8 O2 F14 Lr1\"\n_cell_length_a 5.84111594\n_cell_length_b 5.841115939999999\n_cell_length_c 9.30339359\n_cell_angle_alpha 87.90472414000001\n_cell_angle_beta 87.90472414000001\n_cell_angle_gamma 72.45604279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.11822499999999997 0.118225 0.3708750000000001 1.0000\n Fe Fe2 1.0 0.881775 0.881775 0.629125 1.0000\n Fe Fe3 1.0 0.7310759999999998 0.731076 0.24624000000000001 1.0000\n Fe Fe4 1.0 0.0 0.0 0.0 1.0000\n Fe Fe5 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Fe Fe6 1.0 0.6144669999999998 0.6144670000000001 0.859025 1.0000\n Fe Fe7 1.0 0.385533 0.385533 0.140975 1.0000\n Fe Fe8 1.0 0.2689239999999999 0.268924 0.75376 1.0000\n O O1 1.0 0.476201 0.476201 0.7120390000000001 1.0000\n O O2 1.0 0.523799 0.5237990000000001 0.287961 1.0000\n F F1 1.0 0.19767499999999988 0.8023250000000001 0.49999999999999994 1.0000\n F F2 1.0 0.053386999999999976 0.44067900000000004 0.24454 1.0000\n F F3 1.0 0.802325 0.197675 0.49999999999999994 1.0000\n F F4 1.0 0.231197 0.231197 0.974454 1.0000\n F F5 1.0 0.960956 0.960956 0.22544700000000004 1.0000\n F F6 1.0 0.726529 0.726529 0.4757620000000001 1.0000\n F F7 1.0 0.7688029999999999 0.7688030000000001 0.025546 1.0000\n F F8 1.0 0.039044 0.03904400000000001 0.774553 1.0000\n F F9 1.0 0.273471 0.273471 0.524238 1.0000\n F F10 1.0 0.6953779999999999 0.304622 0.0 1.0000\n F F11 1.0 0.440679 0.053387 0.24454 1.0000\n F F12 1.0 0.946613 0.559321 0.75546 1.0000\n F F13 1.0 0.30462200000000006 0.695378 0.0 1.0000\n F F14 1.0 0.5593209999999997 0.9466130000000003 0.75546 1.0000\n Lr Lr1 1.0 0.30195002199999993 0.30195002200000004 0.3333149580000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e71fa53-10fb-498c-92db-425caa339e33", "mp_id": "mp-1225642", "action_prompt": "Insert a Rb atom in the line between atoms at indices 11 and 2, and the inserted atom must be 15.67 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu2Al6Si3Au2\n_chemical_formula_sum \"Eu2 Al6 Si3 Au2\"\n_cell_length_a 13.56086181\n_cell_length_b 13.560861810000002\n_cell_length_c 13.56086181\n_cell_angle_alpha 161.29687230999994\n_cell_angle_beta 161.29687230999997\n_cell_angle_gamma 26.57038573000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.151832 0.151832 0.0 1.0000\n Eu Eu2 1.0 0.851379 0.851379 0.0 1.0000\n Al Al1 1.0 0.053820000000000034 0.55382 0.49999999999999994 1.0000\n Al Al2 1.0 0.5538199999999998 0.053820000000000014 0.49999999999999994 1.0000\n Al Al3 1.0 0.9441079999999998 0.444108 0.49999999999999994 1.0000\n Al Al4 1.0 0.4441079999999999 0.944108 0.49999999999999994 1.0000\n Al Al5 1.0 0.251204 0.751204 0.49999999999999994 1.0000\n Al Al6 1.0 0.751204 0.251204 0.49999999999999994 1.0000\n Si Si1 1.0 0.3935329999999999 0.3935330000000001 0.0 1.0000\n Si Si2 1.0 0.7006699999999997 0.70067 0.0 1.0000\n Si Si3 1.0 0.3017290000000001 0.301729 0.0 1.0000\n Au Au1 1.0 0.9970809999999998 0.9970810000000001 0.0 1.0000\n Au Au2 1.0 0.605511 0.605511 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu2Al6Si3Au2Rb\n_chemical_formula_sum \"Eu2 Al6 Si3 Au2 Rb1\"\n_cell_length_a 13.56086181\n_cell_length_b 13.560861810000002\n_cell_length_c 13.56086181\n_cell_angle_alpha 161.29687230999994\n_cell_angle_beta 161.29687230999997\n_cell_angle_gamma 26.57038573000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.151832 0.151832 0.0 1.0000\n Eu Eu2 1.0 0.851379 0.851379 0.0 1.0000\n Al Al1 1.0 0.053820000000000034 0.55382 0.49999999999999994 1.0000\n Al Al2 1.0 0.5538199999999998 0.053820000000000014 0.49999999999999994 1.0000\n Al Al3 1.0 0.9441079999999998 0.444108 0.49999999999999994 1.0000\n Al Al4 1.0 0.4441079999999999 0.944108 0.49999999999999994 1.0000\n Al Al5 1.0 0.251204 0.751204 0.49999999999999994 1.0000\n Al Al6 1.0 0.751204 0.251204 0.49999999999999994 1.0000\n Si Si1 1.0 0.3935329999999999 0.3935330000000001 0.0 1.0000\n Si Si2 1.0 0.7006699999999997 0.70067 0.0 1.0000\n Si Si3 1.0 0.3017290000000001 0.301729 0.0 1.0000\n Au Au1 1.0 0.9970809999999998 0.9970810000000001 0.0 1.0000\n Au Au2 1.0 0.605511 0.605511 0.0 1.0000\n Rb Rb1 1.0 0.4056563530000001 0.7191563529999999 0.3135 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9391f143-eaec-4a06-878f-6251128a3ea4", "mp_id": "mp-1224446", "action_prompt": "Insert a In atom in the line between atoms at indices 4 and 11, and the inserted atom must be 3.10 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf3TaFe8\n_chemical_formula_sum \"Hf3 Ta1 Fe8\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf3TaFe8In\n_chemical_formula_sum \"Hf3 Ta1 Fe8 In1\"\n_cell_length_a 4.94351674\n_cell_length_b 4.94351723\n_cell_length_c 8.06256995\n_cell_angle_alpha 89.99999899\n_cell_angle_beta 89.99998777\n_cell_angle_gamma 119.99922461000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.33333221000000013 0.6666674600000003 0.44112097000000017 1.0000\n Hf Hf2 1.0 0.33333219000000003 0.6666676700000004 0.06145975 1.0000\n Hf Hf3 1.0 0.66666794 0.33333213 0.93547416 1.0000\n Ta Ta1 1.0 0.6666680699999998 0.33333113 0.56035556 1.0000\n Fe Fe1 1.0 0.99999911 3.2000000000000006e-07 0.50044185 1.0000\n Fe Fe2 1.0 0.99999911 0.999999 0.0001823899999999768 1.0000\n Fe Fe3 1.0 0.16797115 0.33594061 0.7480187400000003 1.0000\n Fe Fe4 1.0 0.1679706299999999 0.83203045 0.74801903 1.0000\n Fe Fe5 1.0 0.66405934 0.83202933 0.74801828 1.0000\n Fe Fe6 1.0 0.83200507 0.66401031 0.25230476 1.0000\n Fe Fe7 1.0 0.83200548 0.16799603000000007 0.25230399 1.0000\n Fe Fe8 1.0 0.33599171 0.16799655 0.2523045 1.0000\n In In1 1.0 0.5172657302 0.12213357921000001 0.32004599655000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98c9457e-4375-4f4e-bd72-3c5b67e7247c", "mp_id": "mp-1111469", "action_prompt": "Insert a Cu atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.10 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2AgAuCl6\n_chemical_formula_sum \"Rb2 Ag1 Au1 Cl6\"\n_cell_length_a 7.30836578\n_cell_length_b 7.30836578\n_cell_length_c 7.30836578\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999992 0.25 1.0000\n Ag Ag1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.752659 0.24734099999999995 0.247341 1.0000\n Cl Cl2 1.0 0.24734100000000003 0.247341 0.752659 1.0000\n Cl Cl3 1.0 0.24734100000000003 0.752659 0.752659 1.0000\n Cl Cl4 1.0 0.24734100000000003 0.7526589999999999 0.247341 1.0000\n Cl Cl5 1.0 0.752659 0.247341 0.752659 1.0000\n Cl Cl6 1.0 0.7526590000000001 0.7526589999999999 0.247341 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2AgAuCl6Cu\n_chemical_formula_sum \"Rb2 Ag1 Au1 Cl6 Cu1\"\n_cell_length_a 7.30836578\n_cell_length_b 7.30836578\n_cell_length_c 7.30836578\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.75 0.75 0.75 1.0000\n Rb Rb2 1.0 0.25 0.24999999999999992 0.25 1.0000\n Ag Ag1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Au Au1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.752659 0.24734099999999995 0.247341 1.0000\n Cl Cl2 1.0 0.24734100000000003 0.247341 0.752659 1.0000\n Cl Cl3 1.0 0.24734100000000003 0.752659 0.752659 1.0000\n Cl Cl4 1.0 0.24734100000000003 0.7526589999999999 0.247341 1.0000\n Cl Cl5 1.0 0.752659 0.247341 0.752659 1.0000\n Cl Cl6 1.0 0.7526590000000001 0.7526589999999999 0.247341 1.0000\n Cu Cu1 1.0 0.24734099999999995 0.602579554 0.39742044600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70e5140c-2b9c-4bdf-b9bc-4185f68eba34", "mp_id": "mp-34578", "action_prompt": "Insert a Yb atom in the line between atoms at indices 38 and 43, and the inserted atom must be 3.08 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Y6F34\n_chemical_formula_sum \"Ba8 Y6 F34\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Y6F34Yb\n_chemical_formula_sum \"Ba8 Y6 F34 Yb1\"\n_cell_length_a 9.30934256\n_cell_length_b 9.28939294\n_cell_length_c 9.37462646\n_cell_angle_alpha 72.82400591\n_cell_angle_beta 72.84749938\n_cell_angle_gamma 72.95756218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.10824827000000002 0.68984557 0.95061445 1.0000\n Ba Ba2 1.0 0.72934118 0.73595131 0.73149875 1.0000\n Ba Ba3 1.0 0.9394532699999999 0.11565977 0.68591719 1.0000\n Ba Ba4 1.0 0.3126478100000001 0.05637363999999999 0.88665173 1.0000\n Ba Ba5 1.0 0.6842500899999999 0.9431937799999999 0.11803096999999999 1.0000\n Ba Ba6 1.0 0.05102533999999998 0.8874247800000001 0.31520916 1.0000\n Ba Ba7 1.0 0.26372252 0.2703097 0.26853414 1.0000\n Ba Ba8 1.0 0.88624681 0.3130096999999999 0.05671261 1.0000\n Y Y1 1.0 0.5315161000000006 0.39072464 0.83766543 1.0000\n Y Y2 1.0 0.39041956 0.84152203 0.53197914 1.0000\n Y Y3 1.0 0.15929064000000007 0.46994000999999996 0.60926793 1.0000\n Y Y4 1.0 0.81821058 0.52509748 0.3925461 1.0000\n Y Y5 1.0 0.6097264700000001 0.18558588 0.4644028499999999 1.0000\n Y Y6 1.0 0.47252956 0.6057423199999997 0.17007443 1.0000\n F F1 1.0 0.0007026300000000509 0.9953765299999999 0.00475824 1.0000\n F F2 1.0 0.5434321899999994 0.81651758 0.98737398 1.0000\n F F3 1.0 0.8572337899999999 0.86266811 0.86172864 1.0000\n F F4 1.0 0.6363510300000002 0.51143654 0.9559699900000002 1.0000\n F F5 1.0 0.9869538 0.54901084 0.81566428 1.0000\n F F6 1.0 0.7335824100000001 0.21702979 0.91910945 1.0000\n F F7 1.0 0.8103622999999999 0.98889066 0.54759928 1.0000\n F F8 1.0 0.5070697900000004 0.9658323299999999 0.63639917 1.0000\n F F9 1.0 0.21590101000000006 0.91630131 0.73524874 1.0000\n F F10 1.0 0.4546117699999999 0.65072763 0.73450675 1.0000\n F F11 1.0 0.30397508 0.4100827799999999 0.78772624 1.0000\n F F12 1.0 0.7421733199999999 0.44874729 0.65560004 1.0000\n F F13 1.0 0.9554615999999999 0.6386506299999998 0.51284758 1.0000\n F F14 1.0 0.5933948799999994 0.20431510000000003 0.70312561 1.0000\n F F15 1.0 0.08167735 0.2657177799999999 0.78245616 1.0000\n F F16 1.0 0.6481286099999999 0.74007905 0.45470024 1.0000\n F F17 1.0 0.2121662499999999 0.69792241 0.58439938 1.0000\n F F18 1.0 0.5704143699999998 0.4610691499999999 0.45201769 1.0000\n F F19 1.0 0.8314177699999998 0.27633213 0.40080778 1.0000\n F F20 1.0 0.34734968000000005 0.26526097 0.54524713 1.0000\n F F21 1.0 0.91003604 0.73122584 0.22672856 1.0000\n F F22 1.0 0.41835564999999986 0.79239915 0.30181458 1.0000\n F F23 1.0 0.03862249 0.36533908 0.49113464 1.0000\n F F24 1.0 0.26465220999999994 0.5442199599999998 0.35136496 1.0000\n F F25 1.0 0.71383202 0.59376679 0.18076251 1.0000\n F F26 1.0 0.54998387 0.3414303 0.24114438 1.0000\n F F27 1.0 0.7784735900000002 0.08467185 0.2677397 1.0000\n F F28 1.0 0.48739320999999997 0.04573111999999999 0.36379629 1.0000\n F F29 1.0 0.18274730999999997 0.013784490000000003 0.45450867 1.0000\n F F30 1.0 0.2665308300000001 0.7787442199999998 0.09100718 1.0000\n F F31 1.0 0.01248417999999999 0.45544255 0.18417194 1.0000\n F F32 1.0 0.36042496 0.49278607999999996 0.03946652 1.0000\n F F33 1.0 0.14079802 0.13925354 0.13848852 1.0000\n F F34 1.0 0.45097978999999994 0.18555381 0.01398033 1.0000\n Yb Yb1 1.0 0.38909135606000017 0.7280604041799998 0.11560014042 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8c38aeac-89ed-493c-a831-252ada1b1ebe", "mp_id": "mp-1224145", "action_prompt": "Insert a Se atom in the line between atoms at indices 6 and 55, and the inserted atom must be 2.73 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo8P8O44\n_chemical_formula_sum \"K8 Mo8 P8 O44\"\n_cell_length_a 10.3004\n_cell_length_b 10.038354\n_cell_length_c 10.06067308\n_cell_angle_alpha 81.80227319\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.179934 0.23187599999999997 0.046593 1.0000\n K K2 1.0 0.679934 0.7681240000000001 0.953407 1.0000\n K K3 1.0 0.823758 0.7643139999999999 0.44225299999999995 1.0000\n K K4 1.0 0.323758 0.235686 0.557747 1.0000\n K K5 1.0 2e-06 0.99961 0.750048 1.0000\n K K6 1.0 0.500002 0.00039000000000000287 0.24995199999999998 1.0000\n K K7 1.0 0.080114 0.497509 0.259535 1.0000\n K K8 1.0 0.580114 0.502491 0.740465 1.0000\n Mo Mo1 1.0 0.08497 0.652082 0.889595 1.0000\n Mo Mo2 1.0 0.58497 0.347918 0.110405 1.0000\n Mo Mo3 1.0 0.9159890000000002 0.34738700000000006 0.608978 1.0000\n Mo Mo4 1.0 0.415989 0.652613 0.391022 1.0000\n Mo Mo5 1.0 0.320365 0.927031 0.899229 1.0000\n Mo Mo6 1.0 0.820365 0.072969 0.10077100000000001 1.0000\n Mo Mo7 1.0 0.680095 0.072229 0.600473 1.0000\n Mo Mo8 1.0 0.180095 0.9277710000000001 0.399527 1.0000\n P P1 1.0 0.075324 0.872683 0.106583 1.0000\n P P2 1.0 0.575324 0.127317 0.893417 1.0000\n P P3 1.0 0.925332 0.127961 0.393193 1.0000\n P P4 1.0 0.425332 0.8720389999999999 0.606807 1.0000\n P P5 1.0 0.378223 0.607106 0.066122 1.0000\n P P6 1.0 0.8782230000000001 0.392894 0.9338779999999999 1.0000\n P P7 1.0 0.62148 0.392453 0.43343899999999996 1.0000\n P P8 1.0 0.12148 0.607547 0.566561 1.0000\n O O1 1.0 0.259893 0.08054499999999996 0.8183530000000001 1.0000\n O O2 1.0 0.759893 0.919455 0.181647 1.0000\n O O3 1.0 0.739675 0.918472 0.681574 1.0000\n O O4 1.0 0.23967500000000003 0.081528 0.318426 1.0000\n O O5 1.0 0.475312 0.033368999999999996 0.9768130000000002 1.0000\n O O6 1.0 0.9753120000000001 0.966631 0.023187 1.0000\n O O7 1.0 0.524622 0.9668629999999999 0.523282 1.0000\n O O8 1.0 0.024622 0.03313700000000001 0.476718 1.0000\n O O9 1.0 0.0030730000000000006 0.4658909999999999 0.975582 1.0000\n O O10 1.0 0.503073 0.534109 0.024418 1.0000\n O O11 1.0 0.9967030000000001 0.533814 0.524096 1.0000\n O O12 1.0 0.49670300000000006 0.466186 0.475904 1.0000\n O O13 1.0 0.19753499999999996 0.804278 0.835099 1.0000\n O O14 1.0 0.697535 0.195722 0.164901 1.0000\n O O15 1.0 0.8023770000000001 0.195931 0.664263 1.0000\n O O16 1.0 0.302377 0.804069 0.335737 1.0000\n O O17 1.0 0.21207600000000001 0.9343160000000001 0.070815 1.0000\n O O18 1.0 0.712076 0.065684 0.929185 1.0000\n O O19 1.0 0.7884010000000001 0.067057 0.42903099999999994 1.0000\n O O20 1.0 0.288401 0.9329429999999999 0.570969 1.0000\n O O21 1.0 0.40625200000000006 0.758866 0.023928 1.0000\n O O22 1.0 0.906252 0.24113399999999993 0.976072 1.0000\n O O23 1.0 0.593403 0.240757 0.4760400000000001 1.0000\n O O24 1.0 0.093403 0.759243 0.52396 1.0000\n O O25 1.0 0.448905 0.869992 0.75904 1.0000\n O O26 1.0 0.948905 0.130008 0.24096 1.0000\n O O27 1.0 0.551771 0.13034 0.740944 1.0000\n O O28 1.0 0.051771 0.8696600000000001 0.259056 1.0000\n O O29 1.0 0.060853 0.726022 0.076572 1.0000\n O O30 1.0 0.560853 0.2739779999999999 0.923428 1.0000\n O O31 1.0 0.941577 0.274844 0.42307100000000003 1.0000\n O O32 1.0 0.44157700000000005 0.725156 0.576929 1.0000\n O O33 1.0 0.143018 0.57377 0.72046 1.0000\n O O34 1.0 0.643018 0.42622999999999994 0.27954 1.0000\n O O35 1.0 0.855724 0.426315 0.778847 1.0000\n O O36 1.0 0.355724 0.573685 0.22115299999999996 1.0000\n O O37 1.0 0.256494 0.556985 0.997386 1.0000\n O O38 1.0 0.756494 0.443015 0.002614 1.0000\n O O39 1.0 0.739038 0.44259 0.509218 1.0000\n O O40 1.0 0.23903800000000003 0.55741 0.49078200000000005 1.0000\n O O41 1.0 0.934356 0.7149040000000001 0.833483 1.0000\n O O42 1.0 0.434356 0.285096 0.166517 1.0000\n O O43 1.0 0.065656 0.284448 0.667808 1.0000\n O O44 1.0 0.565656 0.715552 0.332192 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo8P8O44Se\n_chemical_formula_sum \"K8 Mo8 P8 O44 Se1\"\n_cell_length_a 10.3004\n_cell_length_b 10.038354\n_cell_length_c 10.06067308\n_cell_angle_alpha 81.80227319\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.179934 0.23187599999999997 0.046593 1.0000\n K K2 1.0 0.679934 0.7681240000000001 0.953407 1.0000\n K K3 1.0 0.823758 0.7643139999999999 0.44225299999999995 1.0000\n K K4 1.0 0.323758 0.235686 0.557747 1.0000\n K K5 1.0 2e-06 0.99961 0.750048 1.0000\n K K6 1.0 0.500002 0.00039000000000000287 0.24995199999999998 1.0000\n K K7 1.0 0.080114 0.497509 0.259535 1.0000\n K K8 1.0 0.580114 0.502491 0.740465 1.0000\n Mo Mo1 1.0 0.08497 0.652082 0.889595 1.0000\n Mo Mo2 1.0 0.58497 0.347918 0.110405 1.0000\n Mo Mo3 1.0 0.9159890000000002 0.34738700000000006 0.608978 1.0000\n Mo Mo4 1.0 0.415989 0.652613 0.391022 1.0000\n Mo Mo5 1.0 0.320365 0.927031 0.899229 1.0000\n Mo Mo6 1.0 0.820365 0.072969 0.10077100000000001 1.0000\n Mo Mo7 1.0 0.680095 0.072229 0.600473 1.0000\n Mo Mo8 1.0 0.180095 0.9277710000000001 0.399527 1.0000\n P P1 1.0 0.075324 0.872683 0.106583 1.0000\n P P2 1.0 0.575324 0.127317 0.893417 1.0000\n P P3 1.0 0.925332 0.127961 0.393193 1.0000\n P P4 1.0 0.425332 0.8720389999999999 0.606807 1.0000\n P P5 1.0 0.378223 0.607106 0.066122 1.0000\n P P6 1.0 0.8782230000000001 0.392894 0.9338779999999999 1.0000\n P P7 1.0 0.62148 0.392453 0.43343899999999996 1.0000\n P P8 1.0 0.12148 0.607547 0.566561 1.0000\n O O1 1.0 0.259893 0.08054499999999996 0.8183530000000001 1.0000\n O O2 1.0 0.759893 0.919455 0.181647 1.0000\n O O3 1.0 0.739675 0.918472 0.681574 1.0000\n O O4 1.0 0.23967500000000003 0.081528 0.318426 1.0000\n O O5 1.0 0.475312 0.033368999999999996 0.9768130000000002 1.0000\n O O6 1.0 0.9753120000000001 0.966631 0.023187 1.0000\n O O7 1.0 0.524622 0.9668629999999999 0.523282 1.0000\n O O8 1.0 0.024622 0.03313700000000001 0.476718 1.0000\n O O9 1.0 0.0030730000000000006 0.4658909999999999 0.975582 1.0000\n O O10 1.0 0.503073 0.534109 0.024418 1.0000\n O O11 1.0 0.9967030000000001 0.533814 0.524096 1.0000\n O O12 1.0 0.49670300000000006 0.466186 0.475904 1.0000\n O O13 1.0 0.19753499999999996 0.804278 0.835099 1.0000\n O O14 1.0 0.697535 0.195722 0.164901 1.0000\n O O15 1.0 0.8023770000000001 0.195931 0.664263 1.0000\n O O16 1.0 0.302377 0.804069 0.335737 1.0000\n O O17 1.0 0.21207600000000001 0.9343160000000001 0.070815 1.0000\n O O18 1.0 0.712076 0.065684 0.929185 1.0000\n O O19 1.0 0.7884010000000001 0.067057 0.42903099999999994 1.0000\n O O20 1.0 0.288401 0.9329429999999999 0.570969 1.0000\n O O21 1.0 0.40625200000000006 0.758866 0.023928 1.0000\n O O22 1.0 0.906252 0.24113399999999993 0.976072 1.0000\n O O23 1.0 0.593403 0.240757 0.4760400000000001 1.0000\n O O24 1.0 0.093403 0.759243 0.52396 1.0000\n O O25 1.0 0.448905 0.869992 0.75904 1.0000\n O O26 1.0 0.948905 0.130008 0.24096 1.0000\n O O27 1.0 0.551771 0.13034 0.740944 1.0000\n O O28 1.0 0.051771 0.8696600000000001 0.259056 1.0000\n O O29 1.0 0.060853 0.726022 0.076572 1.0000\n O O30 1.0 0.560853 0.2739779999999999 0.923428 1.0000\n O O31 1.0 0.941577 0.274844 0.42307100000000003 1.0000\n O O32 1.0 0.44157700000000005 0.725156 0.576929 1.0000\n O O33 1.0 0.143018 0.57377 0.72046 1.0000\n O O34 1.0 0.643018 0.42622999999999994 0.27954 1.0000\n O O35 1.0 0.855724 0.426315 0.778847 1.0000\n O O36 1.0 0.355724 0.573685 0.22115299999999996 1.0000\n O O37 1.0 0.256494 0.556985 0.997386 1.0000\n O O38 1.0 0.756494 0.443015 0.002614 1.0000\n O O39 1.0 0.739038 0.44259 0.509218 1.0000\n O O40 1.0 0.23903800000000003 0.55741 0.49078200000000005 1.0000\n O O41 1.0 0.934356 0.7149040000000001 0.833483 1.0000\n O O42 1.0 0.434356 0.285096 0.166517 1.0000\n O O43 1.0 0.065656 0.284448 0.667808 1.0000\n O O44 1.0 0.565656 0.715552 0.332192 1.0000\n Se Se1 1.0 0.25614648100000004 0.608373089 0.414105878 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6c0c094b-7dc9-4e8a-80fc-d4efefeb3a27", "mp_id": "mp-2715503", "action_prompt": "Insert a Bh atom in the line between atoms at indices 3 and 17, and the inserted atom must be 4.73 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48Bh\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48 Bh1\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n Bh Bh1 1.0 0.4949471789400001 0.17350313297 0.34591223931 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3cbe4daf-553f-4b84-ae26-3dbd10defd60", "mp_id": "mp-1182686", "action_prompt": "Insert a Cr atom in the line between atoms at indices 5 and 9, and the inserted atom must be 10.60 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6S6O60\n_chemical_formula_sum \"Fe6 S6 O60\"\n_cell_length_a 13.56907058\n_cell_length_b 13.56907058\n_cell_length_c 13.56907039\n_cell_angle_alpha 116.18078235999998\n_cell_angle_beta 116.18078235999998\n_cell_angle_gamma 116.18078123999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.739042 0.026592000000000008 0.30281 1.0000\n Fe Fe2 1.0 0.3028099999999999 0.7390419999999999 0.026592 1.0000\n Fe Fe3 1.0 0.026592000000000008 0.30281 0.739042 1.0000\n Fe Fe4 1.0 0.26095799999999986 0.9734079999999999 0.6971899999999999 1.0000\n Fe Fe5 1.0 0.6971899999999996 0.2609579999999999 0.9734079999999998 1.0000\n Fe Fe6 1.0 0.9734079999999998 0.6971899999999999 0.260958 1.0000\n S S1 1.0 0.7643979999999996 0.8784369999999999 0.420668 1.0000\n S S2 1.0 0.420668 0.764398 0.878437 1.0000\n S S3 1.0 0.878437 0.42066799999999993 0.764398 1.0000\n S S4 1.0 0.2356020000000001 0.12156299999999996 0.579332 1.0000\n S S5 1.0 0.5793319999999998 0.235602 0.12156299999999999 1.0000\n S S6 1.0 0.12156299999999999 0.579332 0.235602 1.0000\n O O1 1.0 0.799212 0.00729699999999998 0.547714 1.0000\n O O2 1.0 0.547714 0.799212 0.007297 1.0000\n O O3 1.0 0.007296999999999774 0.5477139999999997 0.7992119999999997 1.0000\n O O4 1.0 0.200788 0.992703 0.452286 1.0000\n O O5 1.0 0.45228599999999997 0.20078800000000022 0.992703 1.0000\n O O6 1.0 0.9927030000000001 0.452286 0.200788 1.0000\n O O7 1.0 0.5394549999999998 0.674486 0.275993 1.0000\n O O8 1.0 0.275993 0.539455 0.674486 1.0000\n O O9 1.0 0.674486 0.27599300000000004 0.539455 1.0000\n O O10 1.0 0.46054499999999976 0.3255139999999999 0.7240069999999998 1.0000\n O O11 1.0 0.724007 0.460545 0.325514 1.0000\n O O12 1.0 0.3255140000000001 0.724007 0.460545 1.0000\n O O13 1.0 0.8643059999999997 0.8601989999999999 0.479183 1.0000\n O O14 1.0 0.4791830000000002 0.864306 0.860199 1.0000\n O O15 1.0 0.8601989999999998 0.47918299999999975 0.8643059999999997 1.0000\n O O16 1.0 0.13569399999999995 0.1398009999999999 0.520817 1.0000\n O O17 1.0 0.5208169999999998 0.13569399999999993 0.13980099999999995 1.0000\n O O18 1.0 0.13980099999999993 0.520817 0.135694 1.0000\n O O19 1.0 0.7360459999999998 0.8740679999999998 0.298888 1.0000\n O O20 1.0 0.29888799999999965 0.7360459999999996 0.8740679999999996 1.0000\n O O21 1.0 0.8740679999999996 0.298888 0.736046 1.0000\n O O22 1.0 0.263954 0.12593199999999996 0.701112 1.0000\n O O23 1.0 0.701112 0.263954 0.125932 1.0000\n O O24 1.0 0.12593200000000002 0.701112 0.263954 1.0000\n O O25 1.0 0.5513659999999998 0.9463019999999998 0.24001799999999995 1.0000\n O O26 1.0 0.2400179999999998 0.5513659999999997 0.946302 1.0000\n O O27 1.0 0.9463020000000001 0.240018 0.551366 1.0000\n O O28 1.0 0.4486339999999999 0.05369799999999998 0.759982 1.0000\n O O29 1.0 0.759982 0.448634 0.053698 1.0000\n O O30 1.0 0.053698000000000023 0.759982 0.448634 1.0000\n O O31 1.0 0.8953459999999999 0.1434489999999999 0.286475 1.0000\n O O32 1.0 0.2864749999999998 0.895346 0.143449 1.0000\n O O33 1.0 0.14344900000000002 0.286475 0.895346 1.0000\n O O34 1.0 0.10465400000000001 0.856551 0.713525 1.0000\n O O35 1.0 0.713525 0.10465399999999982 0.856551 1.0000\n O O36 1.0 0.8565509999999996 0.7135249999999999 0.104654 1.0000\n O O37 1.0 0.801788 0.156979 0.25768 1.0000\n O O38 1.0 0.25767999999999985 0.801788 0.15697899999999998 1.0000\n O O39 1.0 0.15697899999999965 0.25767999999999963 0.8017879999999996 1.0000\n O O40 1.0 0.19821199999999997 0.843021 0.74232 1.0000\n O O41 1.0 0.7423199999999998 0.1982119999999998 0.843021 1.0000\n O O42 1.0 0.8430209999999997 0.74232 0.198212 1.0000\n O O43 1.0 0.906507 0.9596469999999999 0.020677 1.0000\n O O44 1.0 0.02067699999999995 0.906507 0.959647 1.0000\n O O45 1.0 0.9596469999999996 0.020676999999999886 0.906507 1.0000\n O O46 1.0 0.09349300000000002 0.040353000000000035 0.979323 1.0000\n O O47 1.0 0.9793229999999997 0.093493 0.040353 1.0000\n O O48 1.0 0.04035300000000003 0.979323 0.093493 1.0000\n O O49 1.0 0.478438 0.54228 0.592377 1.0000\n O O50 1.0 0.5923769999999999 0.478438 0.54228 1.0000\n O O51 1.0 0.54228 0.592377 0.478438 1.0000\n O O52 1.0 0.5215619999999996 0.45772 0.407623 1.0000\n O O53 1.0 0.40762299999999985 0.521562 0.45772 1.0000\n O O54 1.0 0.45771999999999985 0.407623 0.521562 1.0000\n O O55 1.0 0.8325849999999997 0.513609 0.466222 1.0000\n O O56 1.0 0.46622199999999997 0.8325849999999999 0.513609 1.0000\n O O57 1.0 0.5136089999999998 0.4662219999999999 0.8325849999999998 1.0000\n O O58 1.0 0.16741499999999992 0.486391 0.533778 1.0000\n O O59 1.0 0.5337779999999999 0.167415 0.486391 1.0000\n O O60 1.0 0.4863909999999998 0.5337779999999999 0.16741499999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6S6O60Cr\n_chemical_formula_sum \"Fe6 S6 O60 Cr1\"\n_cell_length_a 13.56907058\n_cell_length_b 13.56907058\n_cell_length_c 13.56907039\n_cell_angle_alpha 116.18078235999998\n_cell_angle_beta 116.18078235999998\n_cell_angle_gamma 116.18078123999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.739042 0.026592000000000008 0.30281 1.0000\n Fe Fe2 1.0 0.3028099999999999 0.7390419999999999 0.026592 1.0000\n Fe Fe3 1.0 0.026592000000000008 0.30281 0.739042 1.0000\n Fe Fe4 1.0 0.26095799999999986 0.9734079999999999 0.6971899999999999 1.0000\n Fe Fe5 1.0 0.6971899999999996 0.2609579999999999 0.9734079999999998 1.0000\n Fe Fe6 1.0 0.9734079999999998 0.6971899999999999 0.260958 1.0000\n S S1 1.0 0.7643979999999996 0.8784369999999999 0.420668 1.0000\n S S2 1.0 0.420668 0.764398 0.878437 1.0000\n S S3 1.0 0.878437 0.42066799999999993 0.764398 1.0000\n S S4 1.0 0.2356020000000001 0.12156299999999996 0.579332 1.0000\n S S5 1.0 0.5793319999999998 0.235602 0.12156299999999999 1.0000\n S S6 1.0 0.12156299999999999 0.579332 0.235602 1.0000\n O O1 1.0 0.799212 0.00729699999999998 0.547714 1.0000\n O O2 1.0 0.547714 0.799212 0.007297 1.0000\n O O3 1.0 0.007296999999999774 0.5477139999999997 0.7992119999999997 1.0000\n O O4 1.0 0.200788 0.992703 0.452286 1.0000\n O O5 1.0 0.45228599999999997 0.20078800000000022 0.992703 1.0000\n O O6 1.0 0.9927030000000001 0.452286 0.200788 1.0000\n O O7 1.0 0.5394549999999998 0.674486 0.275993 1.0000\n O O8 1.0 0.275993 0.539455 0.674486 1.0000\n O O9 1.0 0.674486 0.27599300000000004 0.539455 1.0000\n O O10 1.0 0.46054499999999976 0.3255139999999999 0.7240069999999998 1.0000\n O O11 1.0 0.724007 0.460545 0.325514 1.0000\n O O12 1.0 0.3255140000000001 0.724007 0.460545 1.0000\n O O13 1.0 0.8643059999999997 0.8601989999999999 0.479183 1.0000\n O O14 1.0 0.4791830000000002 0.864306 0.860199 1.0000\n O O15 1.0 0.8601989999999998 0.47918299999999975 0.8643059999999997 1.0000\n O O16 1.0 0.13569399999999995 0.1398009999999999 0.520817 1.0000\n O O17 1.0 0.5208169999999998 0.13569399999999993 0.13980099999999995 1.0000\n O O18 1.0 0.13980099999999993 0.520817 0.135694 1.0000\n O O19 1.0 0.7360459999999998 0.8740679999999998 0.298888 1.0000\n O O20 1.0 0.29888799999999965 0.7360459999999996 0.8740679999999996 1.0000\n O O21 1.0 0.8740679999999996 0.298888 0.736046 1.0000\n O O22 1.0 0.263954 0.12593199999999996 0.701112 1.0000\n O O23 1.0 0.701112 0.263954 0.125932 1.0000\n O O24 1.0 0.12593200000000002 0.701112 0.263954 1.0000\n O O25 1.0 0.5513659999999998 0.9463019999999998 0.24001799999999995 1.0000\n O O26 1.0 0.2400179999999998 0.5513659999999997 0.946302 1.0000\n O O27 1.0 0.9463020000000001 0.240018 0.551366 1.0000\n O O28 1.0 0.4486339999999999 0.05369799999999998 0.759982 1.0000\n O O29 1.0 0.759982 0.448634 0.053698 1.0000\n O O30 1.0 0.053698000000000023 0.759982 0.448634 1.0000\n O O31 1.0 0.8953459999999999 0.1434489999999999 0.286475 1.0000\n O O32 1.0 0.2864749999999998 0.895346 0.143449 1.0000\n O O33 1.0 0.14344900000000002 0.286475 0.895346 1.0000\n O O34 1.0 0.10465400000000001 0.856551 0.713525 1.0000\n O O35 1.0 0.713525 0.10465399999999982 0.856551 1.0000\n O O36 1.0 0.8565509999999996 0.7135249999999999 0.104654 1.0000\n O O37 1.0 0.801788 0.156979 0.25768 1.0000\n O O38 1.0 0.25767999999999985 0.801788 0.15697899999999998 1.0000\n O O39 1.0 0.15697899999999965 0.25767999999999963 0.8017879999999996 1.0000\n O O40 1.0 0.19821199999999997 0.843021 0.74232 1.0000\n O O41 1.0 0.7423199999999998 0.1982119999999998 0.843021 1.0000\n O O42 1.0 0.8430209999999997 0.74232 0.198212 1.0000\n O O43 1.0 0.906507 0.9596469999999999 0.020677 1.0000\n O O44 1.0 0.02067699999999995 0.906507 0.959647 1.0000\n O O45 1.0 0.9596469999999996 0.020676999999999886 0.906507 1.0000\n O O46 1.0 0.09349300000000002 0.040353000000000035 0.979323 1.0000\n O O47 1.0 0.9793229999999997 0.093493 0.040353 1.0000\n O O48 1.0 0.04035300000000003 0.979323 0.093493 1.0000\n O O49 1.0 0.478438 0.54228 0.592377 1.0000\n O O50 1.0 0.5923769999999999 0.478438 0.54228 1.0000\n O O51 1.0 0.54228 0.592377 0.478438 1.0000\n O O52 1.0 0.5215619999999996 0.45772 0.407623 1.0000\n O O53 1.0 0.40762299999999985 0.521562 0.45772 1.0000\n O O54 1.0 0.45771999999999985 0.407623 0.521562 1.0000\n O O55 1.0 0.8325849999999997 0.513609 0.466222 1.0000\n O O56 1.0 0.46622199999999997 0.8325849999999999 0.513609 1.0000\n O O57 1.0 0.5136089999999998 0.4662219999999999 0.8325849999999998 1.0000\n O O58 1.0 0.16741499999999992 0.486391 0.533778 1.0000\n O O59 1.0 0.5337779999999999 0.167415 0.486391 1.0000\n O O60 1.0 0.4863909999999998 0.5337779999999999 0.16741499999999995 1.0000\n Cr Cr1 1.0 0.38832784200000003 0.24071778899999988 0.513428582 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3f8860e6-a28b-47db-82ab-1145c849ad87", "mp_id": "mp-558595", "action_prompt": "Insert a Ca atom in the line between atoms at indices 3 and 7, and the inserted atom must be 10.00 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6Ru3Cl2O12\n_chemical_formula_sum \"Ba6 Ru3 Cl2 O12\"\n_cell_length_a 5.918419\n_cell_length_b 5.91841994\n_cell_length_c 15.047761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.6666670000000001 0.333333 0.636704 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.363296 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.7860400000000003 1.0000\n Ba Ba4 1.0 0.6666670000000001 0.333333 0.919404 1.0000\n Ba Ba5 1.0 0.333333 0.666667 0.080596 1.0000\n Ba Ba6 1.0 0.6666670000000001 0.333333 0.2139600000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.17494800000000008 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Ru Ru3 1.0 0.0 0.0 0.825052 1.0000\n Cl Cl1 1.0 0.333333 0.666667 0.5769640000000004 1.0000\n Cl Cl2 1.0 0.6666670000000001 0.333333 0.423036 1.0000\n O O1 1.0 0.8407820000000001 0.159218 0.759529 1.0000\n O O2 1.0 0.154693 0.309385 0.9170320000000003 1.0000\n O O3 1.0 0.8453070000000001 0.154693 0.08296800000000004 1.0000\n O O4 1.0 0.15469300000000008 0.8453070000000001 0.9170320000000003 1.0000\n O O5 1.0 0.8453070000000001 0.690615 0.08296800000000004 1.0000\n O O6 1.0 0.6906150000000001 0.8453070000000001 0.9170320000000003 1.0000\n O O7 1.0 0.318436 0.159218 0.759529 1.0000\n O O8 1.0 0.3093850000000001 0.154693 0.08296800000000004 1.0000\n O O9 1.0 0.681564 0.840782 0.24047100000000007 1.0000\n O O10 1.0 0.15921800000000005 0.840782 0.24047100000000007 1.0000\n O O11 1.0 0.159218 0.318436 0.24047100000000007 1.0000\n O O12 1.0 0.8407820000000001 0.681564 0.759529 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6Ru3Cl2O12Ca\n_chemical_formula_sum \"Ba6 Ru3 Cl2 O12 Ca1\"\n_cell_length_a 5.918419\n_cell_length_b 5.91841994\n_cell_length_c 15.047761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000034000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.6666670000000001 0.333333 0.636704 1.0000\n Ba Ba2 1.0 0.333333 0.666667 0.363296 1.0000\n Ba Ba3 1.0 0.333333 0.666667 0.7860400000000003 1.0000\n Ba Ba4 1.0 0.6666670000000001 0.333333 0.919404 1.0000\n Ba Ba5 1.0 0.333333 0.666667 0.080596 1.0000\n Ba Ba6 1.0 0.6666670000000001 0.333333 0.2139600000000001 1.0000\n Ru Ru1 1.0 0.0 0.0 0.17494800000000008 1.0000\n Ru Ru2 1.0 0.0 0.0 0.0 1.0000\n Ru Ru3 1.0 0.0 0.0 0.825052 1.0000\n Cl Cl1 1.0 0.333333 0.666667 0.5769640000000004 1.0000\n Cl Cl2 1.0 0.6666670000000001 0.333333 0.423036 1.0000\n O O1 1.0 0.8407820000000001 0.159218 0.759529 1.0000\n O O2 1.0 0.154693 0.309385 0.9170320000000003 1.0000\n O O3 1.0 0.8453070000000001 0.154693 0.08296800000000004 1.0000\n O O4 1.0 0.15469300000000008 0.8453070000000001 0.9170320000000003 1.0000\n O O5 1.0 0.8453070000000001 0.690615 0.08296800000000004 1.0000\n O O6 1.0 0.6906150000000001 0.8453070000000001 0.9170320000000003 1.0000\n O O7 1.0 0.318436 0.159218 0.759529 1.0000\n O O8 1.0 0.3093850000000001 0.154693 0.08296800000000004 1.0000\n O O9 1.0 0.681564 0.840782 0.24047100000000007 1.0000\n O O10 1.0 0.15921800000000005 0.840782 0.24047100000000007 1.0000\n O O11 1.0 0.159218 0.318436 0.24047100000000007 1.0000\n O O12 1.0 0.8407820000000001 0.681564 0.759529 1.0000\n Ca Ca1 1.0 0.1986667660000001 0.09933323400000002 0.2739823920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb98201c-2397-4e9e-9a0c-8d3b147c0ae7", "mp_id": "mp-2241183", "action_prompt": "Insert a Xe atom in the line between atoms at indices 4 and 6, and the inserted atom must be 1.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgNb3SiO10\n_chemical_formula_sum \"Mg1 Nb3 Si1 O10\"\n_cell_length_a 5.43041626\n_cell_length_b 5.602910460000001\n_cell_length_c 7.38994443\n_cell_angle_alpha 107.93183047\n_cell_angle_beta 110.36968069\n_cell_angle_gamma 89.56181386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7482575 0.34697182000000004 0.9359880900000004 1.0000\n Nb Nb1 1.0 0.60819567 0.69991925 0.69979821 1.0000\n Nb Nb2 1.0 0.12954073000000002 0.20198642000000008 0.7048040200000001 1.0000\n Nb Nb3 1.0 0.7660133 0.8486315499999999 0.2791109600000001 1.0000\n Si Si1 1.0 0.3994223 0.33084928 0.21476438000000003 1.0000\n O O1 1.0 0.36063179 0.53570875 0.4105949 1.0000\n O O2 1.0 0.64910207 0.4630087 0.18451968000000002 1.0000\n O O3 1.0 0.47688488 0.02509517000000006 0.7927401200000002 1.0000\n O O4 1.0 0.83749874 0.8575332100000003 0.5824113700000001 1.0000\n O O5 1.0 0.3645833700000002 0.48406088000000014 0.7590192000000002 1.0000\n O O6 1.0 0.83013583 0.39925257 0.6921545 1.0000\n O O7 1.0 0.13144751 0.26490043 0.00900157 1.0000\n O O8 1.0 0.80712369 0.75699479 0.01880451 1.0000\n O O9 1.0 0.49414004 0.05953029 0.24556044 1.0000\n O O10 1.0 0.09146658000000006 0.06305589000000003 0.41517304000000016 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgNb3SiO10Xe\n_chemical_formula_sum \"Mg1 Nb3 Si1 O10 Xe1\"\n_cell_length_a 5.43041626\n_cell_length_b 5.602910460000001\n_cell_length_c 7.38994443\n_cell_angle_alpha 107.93183047\n_cell_angle_beta 110.36968069\n_cell_angle_gamma 89.56181386000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7482575 0.34697182000000004 0.9359880900000004 1.0000\n Nb Nb1 1.0 0.60819567 0.69991925 0.69979821 1.0000\n Nb Nb2 1.0 0.12954073000000002 0.20198642000000008 0.7048040200000001 1.0000\n Nb Nb3 1.0 0.7660133 0.8486315499999999 0.2791109600000001 1.0000\n Si Si1 1.0 0.3994223 0.33084928 0.21476438000000003 1.0000\n O O1 1.0 0.36063179 0.53570875 0.4105949 1.0000\n O O2 1.0 0.64910207 0.4630087 0.18451968000000002 1.0000\n O O3 1.0 0.47688488 0.02509517000000006 0.7927401200000002 1.0000\n O O4 1.0 0.83749874 0.8575332100000003 0.5824113700000001 1.0000\n O O5 1.0 0.3645833700000002 0.48406088000000014 0.7590192000000002 1.0000\n O O6 1.0 0.83013583 0.39925257 0.6921545 1.0000\n O O7 1.0 0.13144751 0.26490043 0.00900157 1.0000\n O O8 1.0 0.80712369 0.75699479 0.01880451 1.0000\n O O9 1.0 0.49414004 0.05953029 0.24556044 1.0000\n O O10 1.0 0.09146658000000006 0.06305589000000003 0.41517304000000016 1.0000\n Xe Xe1 1.0 0.5819382118699999 0.42745781602 0.19265550430000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8248ff49-f021-4f01-89be-aafb32d8afee", "mp_id": "mp-1193000", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 15, and the inserted atom must be 1.30 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiC4S4N2O12\n_chemical_formula_sum \"Ni1 C4 S4 N2 O12\"\n_cell_length_a 9.90869488\n_cell_length_b 8.05340079\n_cell_length_c 7.573617939999999\n_cell_angle_alpha 67.5170454\n_cell_angle_beta 85.21804532\n_cell_angle_gamma 66.76870820999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.10641899999999996 0.372702 0.858319 1.0000\n C C2 1.0 0.8935810000000001 0.6272979999999997 0.141681 1.0000\n C C3 1.0 0.9014719999999999 0.14272700000000002 0.786202 1.0000\n C C4 1.0 0.09852800000000003 0.857273 0.213798 1.0000\n S S1 1.0 0.31733700000000004 0.5807619999999997 0.720656 1.0000\n S S2 1.0 0.682663 0.419238 0.279344 1.0000\n S S3 1.0 0.560342 0.164822 0.827265 1.0000\n S S4 1.0 0.4396580000000001 0.835178 0.172735 1.0000\n N N1 1.0 0.44417 0.3724410000000001 0.793242 1.0000\n N N2 1.0 0.5558300000000002 0.6275589999999996 0.206758 1.0000\n O O1 1.0 0.272153 0.657862 0.873776 1.0000\n O O2 1.0 0.727847 0.3421379999999999 0.126224 1.0000\n O O3 1.0 0.16523500000000002 0.270849 0.007119 1.0000\n O O4 1.0 0.834765 0.729151 0.992881 1.0000\n O O5 1.0 0.924979 0.184772 0.62828 1.0000\n O O6 1.0 0.07502100000000002 0.815228 0.37172 1.0000\n O O7 1.0 0.57861 0.10779000000000001 0.655853 1.0000\n O O8 1.0 0.42139000000000015 0.8922099999999996 0.344147 1.0000\n O O9 1.0 0.290195 0.09250999999999998 0.579739 1.0000\n O O10 1.0 0.709805 0.90749 0.420261 1.0000\n O O11 1.0 0.311593 0.22624600000000003 0.42741 1.0000\n O O12 1.0 0.688407 0.773754 0.57259 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiC4S4N2O12Pd\n_chemical_formula_sum \"Ni1 C4 S4 N2 O12 Pd1\"\n_cell_length_a 9.90869488\n_cell_length_b 8.05340079\n_cell_length_c 7.573617939999999\n_cell_angle_alpha 67.5170454\n_cell_angle_beta 85.21804532\n_cell_angle_gamma 66.76870820999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n C C1 1.0 0.10641899999999996 0.372702 0.858319 1.0000\n C C2 1.0 0.8935810000000001 0.6272979999999997 0.141681 1.0000\n C C3 1.0 0.9014719999999999 0.14272700000000002 0.786202 1.0000\n C C4 1.0 0.09852800000000003 0.857273 0.213798 1.0000\n S S1 1.0 0.31733700000000004 0.5807619999999997 0.720656 1.0000\n S S2 1.0 0.682663 0.419238 0.279344 1.0000\n S S3 1.0 0.560342 0.164822 0.827265 1.0000\n S S4 1.0 0.4396580000000001 0.835178 0.172735 1.0000\n N N1 1.0 0.44417 0.3724410000000001 0.793242 1.0000\n N N2 1.0 0.5558300000000002 0.6275589999999996 0.206758 1.0000\n O O1 1.0 0.272153 0.657862 0.873776 1.0000\n O O2 1.0 0.727847 0.3421379999999999 0.126224 1.0000\n O O3 1.0 0.16523500000000002 0.270849 0.007119 1.0000\n O O4 1.0 0.834765 0.729151 0.992881 1.0000\n O O5 1.0 0.924979 0.184772 0.62828 1.0000\n O O6 1.0 0.07502100000000002 0.815228 0.37172 1.0000\n O O7 1.0 0.57861 0.10779000000000001 0.655853 1.0000\n O O8 1.0 0.42139000000000015 0.8922099999999996 0.344147 1.0000\n O O9 1.0 0.290195 0.09250999999999998 0.579739 1.0000\n O O10 1.0 0.709805 0.90749 0.420261 1.0000\n O O11 1.0 0.311593 0.22624600000000003 0.42741 1.0000\n O O12 1.0 0.688407 0.773754 0.57259 1.0000\n Pd Pd1 1.0 0.4552717340000001 0.4908722699999998 0.6996866479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bbb3c996-29ed-4af9-845a-2f8620a54e44", "mp_id": "mp-5626", "action_prompt": "Insert a Tl atom in the line between atoms at indices 16 and 21, and the inserted atom must be 3.67 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K12Sb4Te12\n_chemical_formula_sum \"K12 Sb4 Te12\"\n_cell_length_a 10.47095485\n_cell_length_b 10.47095485\n_cell_length_c 10.47095485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.58032453 0.58032453 0.58032453 1.0000\n K K2 1.0 0.9196754699999999 0.41967547 0.08032453 1.0000\n K K3 1.0 0.08032453 0.9196754699999999 0.41967547 1.0000\n K K4 1.0 0.41967547 0.08032453 0.9196754699999999 1.0000\n K K5 1.0 0.32185149 0.32185149 0.32185149 1.0000\n K K6 1.0 0.17814851 0.67814851 0.82185149 1.0000\n K K7 1.0 0.82185149 0.17814851 0.67814851 1.0000\n K K8 1.0 0.67814851 0.82185149 0.17814851 1.0000\n K K9 1.0 0.81714892 0.81714892 0.81714892 1.0000\n K K10 1.0 0.68285108 0.18285108 0.31714892 1.0000\n K K11 1.0 0.31714892 0.68285108 0.18285108 1.0000\n K K12 1.0 0.18285108 0.31714892 0.68285108 1.0000\n Sb Sb1 1.0 0.02935715 0.02935715 0.02935715 1.0000\n Sb Sb2 1.0 0.47064285 0.9706428499999998 0.52935715 1.0000\n Sb Sb3 1.0 0.52935715 0.47064285 0.9706428499999998 1.0000\n Sb Sb4 1.0 0.9706428499999998 0.52935715 0.47064285 1.0000\n Te Te1 1.0 0.22530836999999998 0.60894792 0.49756211999999994 1.0000\n Te Te2 1.0 0.49756211999999994 0.22530836999999998 0.60894792 1.0000\n Te Te3 1.0 0.60894792 0.49756211999999994 0.22530836999999998 1.0000\n Te Te4 1.0 0.89105208 0.50243788 0.72530837 1.0000\n Te Te5 1.0 0.9975621199999999 0.27469163 0.39105208 1.0000\n Te Te6 1.0 0.39105208 0.9975621199999999 0.27469163 1.0000\n Te Te7 1.0 0.00243788 0.77469163 0.10894792 1.0000\n Te Te8 1.0 0.50243788 0.72530837 0.89105208 1.0000\n Te Te9 1.0 0.10894792 0.00243788 0.77469163 1.0000\n Te Te10 1.0 0.72530837 0.89105208 0.50243788 1.0000\n Te Te11 1.0 0.77469163 0.10894792 0.00243788 1.0000\n Te Te12 1.0 0.27469163 0.39105208 0.9975621199999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural K12Sb4Te12Tl\n_chemical_formula_sum \"K12 Sb4 Te12 Tl1\"\n_cell_length_a 10.47095485\n_cell_length_b 10.47095485\n_cell_length_c 10.47095485\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.58032453 0.58032453 0.58032453 1.0000\n K K2 1.0 0.9196754699999999 0.41967547 0.08032453 1.0000\n K K3 1.0 0.08032453 0.9196754699999999 0.41967547 1.0000\n K K4 1.0 0.41967547 0.08032453 0.9196754699999999 1.0000\n K K5 1.0 0.32185149 0.32185149 0.32185149 1.0000\n K K6 1.0 0.17814851 0.67814851 0.82185149 1.0000\n K K7 1.0 0.82185149 0.17814851 0.67814851 1.0000\n K K8 1.0 0.67814851 0.82185149 0.17814851 1.0000\n K K9 1.0 0.81714892 0.81714892 0.81714892 1.0000\n K K10 1.0 0.68285108 0.18285108 0.31714892 1.0000\n K K11 1.0 0.31714892 0.68285108 0.18285108 1.0000\n K K12 1.0 0.18285108 0.31714892 0.68285108 1.0000\n Sb Sb1 1.0 0.02935715 0.02935715 0.02935715 1.0000\n Sb Sb2 1.0 0.47064285 0.9706428499999998 0.52935715 1.0000\n Sb Sb3 1.0 0.52935715 0.47064285 0.9706428499999998 1.0000\n Sb Sb4 1.0 0.9706428499999998 0.52935715 0.47064285 1.0000\n Te Te1 1.0 0.22530836999999998 0.60894792 0.49756211999999994 1.0000\n Te Te2 1.0 0.49756211999999994 0.22530836999999998 0.60894792 1.0000\n Te Te3 1.0 0.60894792 0.49756211999999994 0.22530836999999998 1.0000\n Te Te4 1.0 0.89105208 0.50243788 0.72530837 1.0000\n Te Te5 1.0 0.9975621199999999 0.27469163 0.39105208 1.0000\n Te Te6 1.0 0.39105208 0.9975621199999999 0.27469163 1.0000\n Te Te7 1.0 0.00243788 0.77469163 0.10894792 1.0000\n Te Te8 1.0 0.50243788 0.72530837 0.89105208 1.0000\n Te Te9 1.0 0.10894792 0.00243788 0.77469163 1.0000\n Te Te10 1.0 0.72530837 0.89105208 0.50243788 1.0000\n Te Te11 1.0 0.77469163 0.10894792 0.00243788 1.0000\n Te Te12 1.0 0.27469163 0.39105208 0.9975621199999999 1.0000\n Tl Tl1 1.0 0.34696425314 0.8941907428 0.33397518034 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "13b11b0d-d8cc-4cc8-8436-c32e11a464c7", "mp_id": "mp-767632", "action_prompt": "Insert a Cn atom in the line between atoms at indices 19 and 18, and the inserted atom must be 0.44 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4O16\n_chemical_formula_sum \"V4 P4 O16\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4O16Cn\n_chemical_formula_sum \"V4 P4 O16 Cn1\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n Cn Cn1 1.0 0.8331702342599998 0.37858651722000003 0.8784110120199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "71ec4eb9-21dc-4d41-89ea-c56bc26f4069", "mp_id": "mp-558805", "action_prompt": "Insert a Mo atom in the line between atoms at indices 20 and 0, and the inserted atom must be 5.60 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Nd4B8O24\n_chemical_formula_sum \"Na12 Nd4 B8 O24\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Nd4B8O24Mo\n_chemical_formula_sum \"Na12 Nd4 B8 O24 Mo1\"\n_cell_length_a 8.881597\n_cell_length_b 6.671646\n_cell_length_c 12.18936188\n_cell_angle_alpha 57.77745432999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.812194 0.41865099999999994 0.602687 1.0000\n Na Na2 1.0 0.312194 0.5813490000000004 0.8973129999999998 1.0000\n Na Na3 1.0 0.563152 0.3885370000000002 0.39317 1.0000\n Na Na4 1.0 0.736426 0.8191739999999998 0.657574 1.0000\n Na Na5 1.0 0.436848 0.611463 0.60683 1.0000\n Na Na6 1.0 0.687806 0.418651 0.10268699999999999 1.0000\n Na Na7 1.0 0.2635739999999999 0.1808260000000001 0.342426 1.0000\n Na Na8 1.0 0.18780599999999995 0.5813490000000004 0.39731299999999997 1.0000\n Na Na9 1.0 0.236426 0.18082599999999996 0.842426 1.0000\n Na Na10 1.0 0.063152 0.6114630000000001 0.10683 1.0000\n Na Na11 1.0 0.9368479999999999 0.3885370000000001 0.89317 1.0000\n Na Na12 1.0 0.763574 0.819174 0.157574 1.0000\n Nd Nd1 1.0 0.114403 0.013203999999999936 0.645892 1.0000\n Nd Nd2 1.0 0.385597 0.013204000000000002 0.145892 1.0000\n Nd Nd3 1.0 0.8855969999999997 0.9867960000000001 0.354108 1.0000\n Nd Nd4 1.0 0.614403 0.9867960000000002 0.8541079999999999 1.0000\n B B1 1.0 0.568401 0.8703189999999998 0.37441899999999995 1.0000\n B B2 1.0 0.098823 0.5824970000000003 0.6386589999999999 1.0000\n B B3 1.0 0.068401 0.129681 0.125581 1.0000\n B B4 1.0 0.931599 0.870319 0.874419 1.0000\n B B5 1.0 0.4011769999999999 0.5824970000000002 0.138659 1.0000\n B B6 1.0 0.598823 0.41750300000000007 0.8613409999999999 1.0000\n B B7 1.0 0.4315989999999999 0.12968099999999994 0.625581 1.0000\n B B8 1.0 0.9011769999999999 0.41750300000000007 0.36134099999999997 1.0000\n O O1 1.0 0.21174 0.6220930000000003 0.7046709999999999 1.0000\n O O2 1.0 0.101121 0.3855130000000002 0.630344 1.0000\n O O3 1.0 0.653075 0.8218660000000001 0.4813369999999999 1.0000\n O O4 1.0 0.919502 0.19920400000000005 0.117025 1.0000\n O O5 1.0 0.601121 0.6144870000000001 0.8696559999999999 1.0000\n O O6 1.0 0.3988789999999999 0.38551300000000016 0.130344 1.0000\n O O7 1.0 0.580498 0.19920400000000002 0.617025 1.0000\n O O8 1.0 0.136526 0.009188000000000009 0.248446 1.0000\n O O9 1.0 0.363474 0.009188000000000076 0.7484459999999998 1.0000\n O O10 1.0 0.518314 0.750183 0.084673 1.0000\n O O11 1.0 0.636526 0.9908120000000004 0.251554 1.0000\n O O12 1.0 0.419502 0.8007960000000001 0.382975 1.0000\n O O13 1.0 0.898879 0.6144870000000001 0.369656 1.0000\n O O14 1.0 0.8469249999999998 0.8218660000000001 0.981337 1.0000\n O O15 1.0 0.863474 0.9908120000000004 0.751554 1.0000\n O O16 1.0 0.78826 0.377907 0.29532899999999995 1.0000\n O O17 1.0 0.153075 0.178134 0.018663 1.0000\n O O18 1.0 0.080498 0.8007960000000001 0.882975 1.0000\n O O19 1.0 0.018314 0.24981700000000015 0.41532699999999995 1.0000\n O O20 1.0 0.481686 0.24981700000000015 0.9153269999999999 1.0000\n O O21 1.0 0.71174 0.377907 0.795329 1.0000\n O O22 1.0 0.981686 0.7501830000000002 0.584673 1.0000\n O O23 1.0 0.28826 0.6220930000000002 0.204671 1.0000\n O O24 1.0 0.346925 0.17813400000000007 0.518663 1.0000\n Mo Mo1 1.0 0.765749079 0.43716559800000004 0.5502518359999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "251f6183-175c-44b4-b8c3-1cfb381dbfac", "mp_id": "mp-1212178", "action_prompt": "Insert a Er atom in the line between atoms at indices 43 and 80, and the inserted atom must be 5.50 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4H36S8O48\n_chemical_formula_sum \"In4 H36 S8 O48\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4H36S8O48Er\n_chemical_formula_sum \"In4 H36 S8 O48 Er1\"\n_cell_length_a 5.647747\n_cell_length_b 10.086732\n_cell_length_c 18.735869\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n In In3 1.0 0.0 0.0 0.4999999999999999 1.0000\n In In4 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n H H1 1.0 0.551232 0.498298 0.25 1.0000\n H H2 1.0 0.44876799999999994 0.501702 0.75 1.0000\n H H3 1.0 0.051231999999999986 0.001702 0.75 1.0000\n H H4 1.0 0.948768 0.9982979999999999 0.25 1.0000\n H H5 1.0 0.654566 0.092156 0.1 1.0000\n H H6 1.0 0.345434 0.907844 0.9 1.0000\n H H7 1.0 0.154566 0.407844 0.9 1.0000\n H H8 1.0 0.345434 0.907844 0.6 1.0000\n H H9 1.0 0.8454339999999999 0.592156 0.1 1.0000\n H H10 1.0 0.654566 0.092156 0.4 1.0000\n H H11 1.0 0.8454339999999999 0.592156 0.4 1.0000\n H H12 1.0 0.154566 0.407844 0.6 1.0000\n H H13 1.0 0.353738 0.065212 0.597312 1.0000\n H H14 1.0 0.646262 0.9347879999999998 0.402688 1.0000\n H H15 1.0 0.853738 0.43478800000000006 0.402688 1.0000\n H H16 1.0 0.646262 0.9347879999999998 0.097312 1.0000\n H H17 1.0 0.146262 0.565212 0.597312 1.0000\n H H18 1.0 0.353738 0.065212 0.902688 1.0000\n H H19 1.0 0.146262 0.565212 0.902688 1.0000\n H H20 1.0 0.853738 0.43478800000000006 0.097312 1.0000\n H H21 1.0 0.525901 0.65993 0.205543 1.0000\n H H22 1.0 0.474099 0.34007 0.794457 1.0000\n H H23 1.0 0.025901 0.84007 0.794457 1.0000\n H H24 1.0 0.474099 0.34007 0.705543 1.0000\n H H25 1.0 0.974099 0.15993 0.205543 1.0000\n H H26 1.0 0.525901 0.65993 0.294457 1.0000\n H H27 1.0 0.974099 0.15993 0.294457 1.0000\n H H28 1.0 0.025901 0.84007 0.705543 1.0000\n H H29 1.0 0.504403 0.319242 0.206749 1.0000\n H H30 1.0 0.495597 0.680758 0.793251 1.0000\n H H31 1.0 0.004403 0.180758 0.793251 1.0000\n H H32 1.0 0.495597 0.680758 0.706749 1.0000\n H H33 1.0 0.995597 0.8192419999999999 0.206749 1.0000\n H H34 1.0 0.504403 0.319242 0.293251 1.0000\n H H35 1.0 0.995597 0.8192419999999999 0.293251 1.0000\n H H36 1.0 0.004403 0.180758 0.706749 1.0000\n S S1 1.0 0.22222199999999998 0.259666 0.091521 1.0000\n S S2 1.0 0.777778 0.740334 0.908479 1.0000\n S S3 1.0 0.722222 0.24033399999999996 0.908479 1.0000\n S S4 1.0 0.777778 0.740334 0.591521 1.0000\n S S5 1.0 0.277778 0.759666 0.091521 1.0000\n S S6 1.0 0.22222199999999998 0.259666 0.4084789999999999 1.0000\n S S7 1.0 0.277778 0.759666 0.4084789999999999 1.0000\n S S8 1.0 0.722222 0.24033399999999996 0.591521 1.0000\n O O1 1.0 0.24760899999999997 0.401455 0.066816 1.0000\n O O2 1.0 0.752391 0.598545 0.9331840000000001 1.0000\n O O3 1.0 0.7476089999999999 0.098545 0.9331840000000001 1.0000\n O O4 1.0 0.752391 0.598545 0.566816 1.0000\n O O5 1.0 0.252391 0.9014549999999999 0.066816 1.0000\n O O6 1.0 0.24760899999999997 0.401455 0.433184 1.0000\n O O7 1.0 0.252391 0.9014549999999999 0.433184 1.0000\n O O8 1.0 0.7476089999999999 0.098545 0.566816 1.0000\n O O9 1.0 0.194037 0.176874 0.025271 1.0000\n O O10 1.0 0.805963 0.823126 0.974729 1.0000\n O O11 1.0 0.694037 0.323126 0.974729 1.0000\n O O12 1.0 0.805963 0.823126 0.525271 1.0000\n O O13 1.0 0.305963 0.676874 0.025271 1.0000\n O O14 1.0 0.194037 0.176874 0.47472900000000007 1.0000\n O O15 1.0 0.305963 0.676874 0.47472900000000007 1.0000\n O O16 1.0 0.694037 0.323126 0.525271 1.0000\n O O17 1.0 0.435461 0.216846 0.131212 1.0000\n O O18 1.0 0.564539 0.783154 0.868788 1.0000\n O O19 1.0 0.935461 0.283154 0.868788 1.0000\n O O20 1.0 0.564539 0.783154 0.631212 1.0000\n O O21 1.0 0.064539 0.716846 0.131212 1.0000\n O O22 1.0 0.435461 0.216846 0.368788 1.0000\n O O23 1.0 0.064539 0.716846 0.368788 1.0000\n O O24 1.0 0.935461 0.283154 0.631212 1.0000\n O O25 1.0 0.75313 0.011608 0.092716 1.0000\n O O26 1.0 0.24687 0.988392 0.907284 1.0000\n O O27 1.0 0.25313 0.488392 0.907284 1.0000\n O O28 1.0 0.24687 0.988392 0.592716 1.0000\n O O29 1.0 0.74687 0.511608 0.092716 1.0000\n O O30 1.0 0.75313 0.011608 0.407284 1.0000\n O O31 1.0 0.74687 0.511608 0.407284 1.0000\n O O32 1.0 0.25313 0.488392 0.592716 1.0000\n O O33 1.0 0.552846 0.36945 0.25 1.0000\n O O34 1.0 0.44715399999999994 0.63055 0.75 1.0000\n O O35 1.0 0.05284599999999999 0.13055 0.75 1.0000\n O O36 1.0 0.947154 0.86945 0.25 1.0000\n O O37 1.0 0.567576 0.609144 0.25 1.0000\n O O38 1.0 0.432424 0.390856 0.75 1.0000\n O O39 1.0 0.067576 0.8908559999999999 0.75 1.0000\n O O40 1.0 0.9324239999999999 0.109144 0.25 1.0000\n O O41 1.0 0.005625999999999999 0.257068 0.135746 1.0000\n O O42 1.0 0.9943739999999999 0.742932 0.864254 1.0000\n O O43 1.0 0.505626 0.242932 0.864254 1.0000\n O O44 1.0 0.9943739999999999 0.742932 0.635746 1.0000\n O O45 1.0 0.494374 0.757068 0.135746 1.0000\n O O46 1.0 0.005625999999999999 0.257068 0.364254 1.0000\n O O47 1.0 0.494374 0.757068 0.364254 1.0000\n O O48 1.0 0.505626 0.242932 0.635746 1.0000\n Er Er1 1.0 0.613352708 0.469217796 0.341869149 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "28413dc4-c4d1-430b-8c31-bc4cd62736b6", "mp_id": "mp-1245513", "action_prompt": "Insert a Po atom in the line between atoms at indices 12 and 0, and the inserted atom must be 2.48 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe16Te12N8\n_chemical_formula_sum \"Fe16 Te12 N8\"\n_cell_length_a 6.179044\n_cell_length_b 10.515917\n_cell_length_c 9.10105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6569800000000001 0.25 0.950994 1.0000\n Fe Fe2 1.0 0.15698000000000004 0.25 0.549006 1.0000\n Fe Fe3 1.0 0.3430200000000001 0.75 0.049006 1.0000\n Fe Fe4 1.0 0.8430200000000002 0.75 0.450994 1.0000\n Fe Fe5 1.0 0.805813 0.25 0.424348 1.0000\n Fe Fe6 1.0 0.305813 0.25 0.075652 1.0000\n Fe Fe7 1.0 0.19418700000000008 0.75 0.575652 1.0000\n Fe Fe8 1.0 0.694187 0.75 0.924348 1.0000\n Fe Fe9 1.0 0.6831870000000002 0.48705400000000004 0.05846599999999999 1.0000\n Fe Fe10 1.0 0.18318700000000004 0.012946000000000001 0.441534 1.0000\n Fe Fe11 1.0 0.316813 0.9870540000000002 0.9415339999999999 1.0000\n Fe Fe12 1.0 0.8168130000000001 0.512946 0.558466 1.0000\n Fe Fe13 1.0 0.316813 0.512946 0.9415339999999999 1.0000\n Fe Fe14 1.0 0.8168130000000001 0.9870540000000002 0.558466 1.0000\n Fe Fe15 1.0 0.6831870000000002 0.012946000000000001 0.05846599999999999 1.0000\n Fe Fe16 1.0 0.18318700000000004 0.48705400000000004 0.441534 1.0000\n Te Te1 1.0 0.9080250000000001 0.25 0.16149 1.0000\n Te Te2 1.0 0.40802500000000014 0.25 0.33851 1.0000\n Te Te3 1.0 0.091975 0.75 0.83851 1.0000\n Te Te4 1.0 0.591975 0.75 0.66149 1.0000\n Te Te5 1.0 0.573124 0.567047 0.331021 1.0000\n Te Te6 1.0 0.07312400000000001 0.9329530000000003 0.168979 1.0000\n Te Te7 1.0 0.426876 0.067047 0.668979 1.0000\n Te Te8 1.0 0.926876 0.432953 0.831021 1.0000\n Te Te9 1.0 0.426876 0.432953 0.668979 1.0000\n Te Te10 1.0 0.926876 0.067047 0.831021 1.0000\n Te Te11 1.0 0.573124 0.9329530000000003 0.331021 1.0000\n Te Te12 1.0 0.07312400000000001 0.567047 0.168979 1.0000\n N N1 1.0 0.53778 0.6233370000000001 0.9891490000000001 1.0000\n N N2 1.0 0.03778 0.8766630000000001 0.510851 1.0000\n N N3 1.0 0.46222000000000013 0.123337 0.010851 1.0000\n N N4 1.0 0.9622200000000001 0.376663 0.489149 1.0000\n N N5 1.0 0.46222000000000013 0.376663 0.010851 1.0000\n N N6 1.0 0.9622200000000001 0.123337 0.489149 1.0000\n N N7 1.0 0.53778 0.8766630000000001 0.9891490000000001 1.0000\n N N8 1.0 0.03778 0.6233370000000001 0.510851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe16Te12N8Po\n_chemical_formula_sum \"Fe16 Te12 N8 Po1\"\n_cell_length_a 6.179044\n_cell_length_b 10.515917\n_cell_length_c 9.10105\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6569800000000001 0.25 0.950994 1.0000\n Fe Fe2 1.0 0.15698000000000004 0.25 0.549006 1.0000\n Fe Fe3 1.0 0.3430200000000001 0.75 0.049006 1.0000\n Fe Fe4 1.0 0.8430200000000002 0.75 0.450994 1.0000\n Fe Fe5 1.0 0.805813 0.25 0.424348 1.0000\n Fe Fe6 1.0 0.305813 0.25 0.075652 1.0000\n Fe Fe7 1.0 0.19418700000000008 0.75 0.575652 1.0000\n Fe Fe8 1.0 0.694187 0.75 0.924348 1.0000\n Fe Fe9 1.0 0.6831870000000002 0.48705400000000004 0.05846599999999999 1.0000\n Fe Fe10 1.0 0.18318700000000004 0.012946000000000001 0.441534 1.0000\n Fe Fe11 1.0 0.316813 0.9870540000000002 0.9415339999999999 1.0000\n Fe Fe12 1.0 0.8168130000000001 0.512946 0.558466 1.0000\n Fe Fe13 1.0 0.316813 0.512946 0.9415339999999999 1.0000\n Fe Fe14 1.0 0.8168130000000001 0.9870540000000002 0.558466 1.0000\n Fe Fe15 1.0 0.6831870000000002 0.012946000000000001 0.05846599999999999 1.0000\n Fe Fe16 1.0 0.18318700000000004 0.48705400000000004 0.441534 1.0000\n Te Te1 1.0 0.9080250000000001 0.25 0.16149 1.0000\n Te Te2 1.0 0.40802500000000014 0.25 0.33851 1.0000\n Te Te3 1.0 0.091975 0.75 0.83851 1.0000\n Te Te4 1.0 0.591975 0.75 0.66149 1.0000\n Te Te5 1.0 0.573124 0.567047 0.331021 1.0000\n Te Te6 1.0 0.07312400000000001 0.9329530000000003 0.168979 1.0000\n Te Te7 1.0 0.426876 0.067047 0.668979 1.0000\n Te Te8 1.0 0.926876 0.432953 0.831021 1.0000\n Te Te9 1.0 0.426876 0.432953 0.668979 1.0000\n Te Te10 1.0 0.926876 0.067047 0.831021 1.0000\n Te Te11 1.0 0.573124 0.9329530000000003 0.331021 1.0000\n Te Te12 1.0 0.07312400000000001 0.567047 0.168979 1.0000\n N N1 1.0 0.53778 0.6233370000000001 0.9891490000000001 1.0000\n N N2 1.0 0.03778 0.8766630000000001 0.510851 1.0000\n N N3 1.0 0.46222000000000013 0.123337 0.010851 1.0000\n N N4 1.0 0.9622200000000001 0.376663 0.489149 1.0000\n N N5 1.0 0.46222000000000013 0.376663 0.010851 1.0000\n N N6 1.0 0.9622200000000001 0.123337 0.489149 1.0000\n N N7 1.0 0.53778 0.8766630000000001 0.9891490000000001 1.0000\n N N8 1.0 0.03778 0.6233370000000001 0.510851 1.0000\n Po Po1 1.0 0.5596922380000001 0.32520255600000003 0.9482884399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a5cbb94-20ba-4c04-acf1-0d6048b56975", "mp_id": "mp-771733", "action_prompt": "Insert a Fe atom in the line between atoms at indices 26 and 14, and the inserted atom must be 4.52 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3MgV8O16\n_chemical_formula_sum \"Li3 Mg1 V8 O16\"\n_cell_length_a 5.99800606\n_cell_length_b 5.99800606\n_cell_length_c 10.32123589\n_cell_angle_alpha 74.18392686\n_cell_angle_beta 74.18392686\n_cell_angle_gamma 60.4045385\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9994170000000003 0.999417 0.001293 1.0000\n Li Li2 1.0 0.6282980000000002 0.628298 0.12236400000000001 1.0000\n Li Li3 1.0 0.12467000000000004 0.12466999999999998 0.629018 1.0000\n Mg Mg1 1.0 0.8142840000000001 0.814284 0.563494 1.0000\n V V1 1.0 0.561282 0.061351 0.307347 1.0000\n V V2 1.0 0.3113270000000001 0.311327 0.066448 1.0000\n V V3 1.0 0.5007450000000002 0.500745 0.4967 1.0000\n V V4 1.0 0.06253 0.06253 0.310702 1.0000\n V V5 1.0 0.061351 0.561282 0.307347 1.0000\n V V6 1.0 0.0533799999999999 0.567454 0.814491 1.0000\n V V7 1.0 0.567454 0.05338000000000002 0.814491 1.0000\n V V8 1.0 0.5633699999999999 0.56337 0.8149099999999999 1.0000\n O O1 1.0 0.415566 0.9709469999999999 0.18514 1.0000\n O O2 1.0 0.4231330000000001 0.4231329999999999 0.178175 1.0000\n O O3 1.0 0.19625600000000007 0.19625599999999999 0.417366 1.0000\n O O4 1.0 0.970947 0.415566 0.18514 1.0000\n O O5 1.0 0.9285060000000002 0.928506 0.20459099999999997 1.0000\n O O6 1.0 0.16904799999999995 0.6969460000000001 0.433227 1.0000\n O O7 1.0 0.696946 0.16904799999999995 0.433227 1.0000\n O O8 1.0 0.6977040000000002 0.697704 0.43338800000000005 1.0000\n O O9 1.0 0.919104 0.919104 0.707664 1.0000\n O O10 1.0 0.928223 0.46087 0.706544 1.0000\n O O11 1.0 0.7019540000000004 0.7019539999999999 0.9226219999999999 1.0000\n O O12 1.0 0.4608699999999999 0.9282229999999999 0.706544 1.0000\n O O13 1.0 0.6532500000000001 0.20277200000000004 0.9278549999999999 1.0000\n O O14 1.0 0.4271610000000002 0.42716100000000007 0.698947 1.0000\n O O15 1.0 0.2027720000000003 0.6532499999999999 0.9278549999999999 1.0000\n O O16 1.0 0.21044600000000005 0.21044600000000002 0.9331149999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3MgV8O16Fe\n_chemical_formula_sum \"Li3 Mg1 V8 O16 Fe1\"\n_cell_length_a 5.99800606\n_cell_length_b 5.99800606\n_cell_length_c 10.32123589\n_cell_angle_alpha 74.18392686\n_cell_angle_beta 74.18392686\n_cell_angle_gamma 60.4045385\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9994170000000003 0.999417 0.001293 1.0000\n Li Li2 1.0 0.6282980000000002 0.628298 0.12236400000000001 1.0000\n Li Li3 1.0 0.12467000000000004 0.12466999999999998 0.629018 1.0000\n Mg Mg1 1.0 0.8142840000000001 0.814284 0.563494 1.0000\n V V1 1.0 0.561282 0.061351 0.307347 1.0000\n V V2 1.0 0.3113270000000001 0.311327 0.066448 1.0000\n V V3 1.0 0.5007450000000002 0.500745 0.4967 1.0000\n V V4 1.0 0.06253 0.06253 0.310702 1.0000\n V V5 1.0 0.061351 0.561282 0.307347 1.0000\n V V6 1.0 0.0533799999999999 0.567454 0.814491 1.0000\n V V7 1.0 0.567454 0.05338000000000002 0.814491 1.0000\n V V8 1.0 0.5633699999999999 0.56337 0.8149099999999999 1.0000\n O O1 1.0 0.415566 0.9709469999999999 0.18514 1.0000\n O O2 1.0 0.4231330000000001 0.4231329999999999 0.178175 1.0000\n O O3 1.0 0.19625600000000007 0.19625599999999999 0.417366 1.0000\n O O4 1.0 0.970947 0.415566 0.18514 1.0000\n O O5 1.0 0.9285060000000002 0.928506 0.20459099999999997 1.0000\n O O6 1.0 0.16904799999999995 0.6969460000000001 0.433227 1.0000\n O O7 1.0 0.696946 0.16904799999999995 0.433227 1.0000\n O O8 1.0 0.6977040000000002 0.697704 0.43338800000000005 1.0000\n O O9 1.0 0.919104 0.919104 0.707664 1.0000\n O O10 1.0 0.928223 0.46087 0.706544 1.0000\n O O11 1.0 0.7019540000000004 0.7019539999999999 0.9226219999999999 1.0000\n O O12 1.0 0.4608699999999999 0.9282229999999999 0.706544 1.0000\n O O13 1.0 0.6532500000000001 0.20277200000000004 0.9278549999999999 1.0000\n O O14 1.0 0.4271610000000002 0.42716100000000007 0.698947 1.0000\n O O15 1.0 0.2027720000000003 0.6532499999999999 0.9278549999999999 1.0000\n O O16 1.0 0.21044600000000005 0.21044600000000002 0.9331149999999999 1.0000\n Fe Fe1 1.0 0.19830202400000013 0.3397521159999998 0.577659546 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "269e9c06-23fd-4106-a3f7-fe74186f8f2a", "mp_id": "mp-557497", "action_prompt": "Insert a Ti atom in the line between atoms at indices 24 and 54, and the inserted atom must be 3.58 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Nb22O60\n_chemical_formula_sum \"Pr4 Nb22 O60\"\n_cell_length_a 6.32548054\n_cell_length_b 6.32548054\n_cell_length_c 32.95791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000570000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.33333299999999993 0.666667 0.905255 1.0000\n Pr Pr2 1.0 0.33333299999999993 0.666667 0.594745 1.0000\n Pr Pr3 1.0 0.6666669999999999 0.333333 0.405255 1.0000\n Pr Pr4 1.0 0.6666669999999999 0.333333 0.094745 1.0000\n Nb Nb1 1.0 0.6396539999999996 0.639489 0.192032 1.0000\n Nb Nb2 1.0 0.6394889999999999 0.639654 0.692032 1.0000\n Nb Nb3 1.0 0.36034600000000006 0.999835 0.692032 1.0000\n Nb Nb4 1.0 0.9998349999999998 0.360346 0.307968 1.0000\n Nb Nb5 1.0 0.3557839999999999 0.355784 0.0 1.0000\n Nb Nb6 1.0 0.0 0.644216 0.0 1.0000\n Nb Nb7 1.0 0.36034600000000006 0.999835 0.807968 1.0000\n Nb Nb8 1.0 0.0 0.644216 0.4999999999999999 1.0000\n Nb Nb9 1.0 0.6394889999999999 0.639654 0.807968 1.0000\n Nb Nb10 1.0 0.644216 0.0 0.4999999999999999 1.0000\n Nb Nb11 1.0 0.9998349999999998 0.360346 0.192032 1.0000\n Nb Nb12 1.0 0.0001649999999999737 0.360511 0.807968 1.0000\n Nb Nb13 1.0 0.6666669999999999 0.333333 0.902525 1.0000\n Nb Nb14 1.0 0.6396539999999996 0.639489 0.307968 1.0000\n Nb Nb15 1.0 0.36051099999999997 0.000165 0.192032 1.0000\n Nb Nb16 1.0 0.33333299999999993 0.666667 0.097475 1.0000\n Nb Nb17 1.0 0.3557839999999999 0.355784 0.4999999999999999 1.0000\n Nb Nb18 1.0 0.36051099999999997 0.000165 0.307968 1.0000\n Nb Nb19 1.0 0.33333299999999993 0.666667 0.402525 1.0000\n Nb Nb20 1.0 0.6666669999999999 0.333333 0.597475 1.0000\n Nb Nb21 1.0 0.0001649999999999737 0.360511 0.692032 1.0000\n Nb Nb22 1.0 0.644216 0.0 0.0 1.0000\n O O1 1.0 0.3664139999999999 0.9591139999999999 0.75 1.0000\n O O2 1.0 0.5650189999999999 0.9466529999999999 0.441397 1.0000\n O O3 1.0 0.243483 0.0 0.0 1.0000\n O O4 1.0 0.053347000000000006 0.618365 0.441397 1.0000\n O O5 1.0 0.9996569999999997 0.7523829999999999 0.689736 1.0000\n O O6 1.0 0.00034300000000010597 0.7527260000000001 0.189736 1.0000\n O O7 1.0 0.3754449999999999 0.949013 0.371106 1.0000\n O O8 1.0 0.050987 0.426432 0.128894 1.0000\n O O9 1.0 0.0 0.243483 0.0 1.0000\n O O10 1.0 0.6666669999999999 0.333333 0.014334 1.0000\n O O11 1.0 0.33333299999999993 0.666667 0.675441 1.0000\n O O12 1.0 0.6666669999999999 0.333333 0.802188 1.0000\n O O13 1.0 0.24761699999999995 0.247274 0.689736 1.0000\n O O14 1.0 0.6183649999999999 0.053347 0.558603 1.0000\n O O15 1.0 0.4264319999999999 0.05098699999999999 0.871106 1.0000\n O O16 1.0 0.04088600000000001 0.4073 0.75 1.0000\n O O17 1.0 0.33333299999999993 0.666667 0.985666 1.0000\n O O18 1.0 0.4073 0.040886 0.25 1.0000\n O O19 1.0 0.6666669999999999 0.333333 0.48566600000000004 1.0000\n O O20 1.0 0.243483 0.0 0.4999999999999999 1.0000\n O O21 1.0 0.33333299999999993 0.666667 0.514334 1.0000\n O O22 1.0 0.4264319999999999 0.05098699999999999 0.628894 1.0000\n O O23 1.0 0.5926999999999999 0.633586 0.75 1.0000\n O O24 1.0 0.381635 0.434981 0.058603 1.0000\n O O25 1.0 0.6183649999999999 0.053347 0.941397 1.0000\n O O26 1.0 0.24761699999999995 0.247274 0.810264 1.0000\n O O27 1.0 0.6666669999999999 0.333333 0.697812 1.0000\n O O28 1.0 0.381635 0.434981 0.441397 1.0000\n O O29 1.0 0.33333299999999993 0.666667 0.824559 1.0000\n O O30 1.0 0.0 0.243483 0.4999999999999999 1.0000\n O O31 1.0 0.00034300000000010597 0.7527260000000001 0.310264 1.0000\n O O32 1.0 0.6666669999999999 0.333333 0.175441 1.0000\n O O33 1.0 0.9996569999999997 0.7523829999999999 0.810264 1.0000\n O O34 1.0 0.2472739999999999 0.247617 0.310264 1.0000\n O O35 1.0 0.3754449999999999 0.949013 0.128894 1.0000\n O O36 1.0 0.33333299999999993 0.666667 0.197812 1.0000\n O O37 1.0 0.6666669999999999 0.333333 0.324559 1.0000\n O O38 1.0 0.5650189999999999 0.9466529999999999 0.058603 1.0000\n O O39 1.0 0.624555 0.573568 0.871106 1.0000\n O O40 1.0 0.7523829999999998 0.999657 0.310264 1.0000\n O O41 1.0 0.434981 0.38163499999999995 0.558603 1.0000\n O O42 1.0 0.053347000000000006 0.618365 0.058603 1.0000\n O O43 1.0 0.7527259999999998 0.000343 0.810264 1.0000\n O O44 1.0 0.33333299999999993 0.666667 0.302188 1.0000\n O O45 1.0 0.7523829999999998 0.999657 0.189736 1.0000\n O O46 1.0 0.573568 0.624555 0.371106 1.0000\n O O47 1.0 0.946653 0.565019 0.941397 1.0000\n O O48 1.0 0.9490129999999997 0.375445 0.871106 1.0000\n O O49 1.0 0.9490129999999997 0.375445 0.628894 1.0000\n O O50 1.0 0.6335859999999999 0.5927 0.25 1.0000\n O O51 1.0 0.946653 0.565019 0.558603 1.0000\n O O52 1.0 0.756517 0.756517 0.4999999999999999 1.0000\n O O53 1.0 0.573568 0.624555 0.128894 1.0000\n O O54 1.0 0.2472739999999999 0.247617 0.189736 1.0000\n O O55 1.0 0.050987 0.426432 0.371106 1.0000\n O O56 1.0 0.7527259999999998 0.000343 0.689736 1.0000\n O O57 1.0 0.434981 0.38163499999999995 0.941397 1.0000\n O O58 1.0 0.624555 0.573568 0.628894 1.0000\n O O59 1.0 0.9591139999999998 0.36641399999999996 0.25 1.0000\n O O60 1.0 0.756517 0.756517 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Nb22O60Ti\n_chemical_formula_sum \"Pr4 Nb22 O60 Ti1\"\n_cell_length_a 6.32548054\n_cell_length_b 6.32548054\n_cell_length_c 32.95791\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000570000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.33333299999999993 0.666667 0.905255 1.0000\n Pr Pr2 1.0 0.33333299999999993 0.666667 0.594745 1.0000\n Pr Pr3 1.0 0.6666669999999999 0.333333 0.405255 1.0000\n Pr Pr4 1.0 0.6666669999999999 0.333333 0.094745 1.0000\n Nb Nb1 1.0 0.6396539999999996 0.639489 0.192032 1.0000\n Nb Nb2 1.0 0.6394889999999999 0.639654 0.692032 1.0000\n Nb Nb3 1.0 0.36034600000000006 0.999835 0.692032 1.0000\n Nb Nb4 1.0 0.9998349999999998 0.360346 0.307968 1.0000\n Nb Nb5 1.0 0.3557839999999999 0.355784 0.0 1.0000\n Nb Nb6 1.0 0.0 0.644216 0.0 1.0000\n Nb Nb7 1.0 0.36034600000000006 0.999835 0.807968 1.0000\n Nb Nb8 1.0 0.0 0.644216 0.4999999999999999 1.0000\n Nb Nb9 1.0 0.6394889999999999 0.639654 0.807968 1.0000\n Nb Nb10 1.0 0.644216 0.0 0.4999999999999999 1.0000\n Nb Nb11 1.0 0.9998349999999998 0.360346 0.192032 1.0000\n Nb Nb12 1.0 0.0001649999999999737 0.360511 0.807968 1.0000\n Nb Nb13 1.0 0.6666669999999999 0.333333 0.902525 1.0000\n Nb Nb14 1.0 0.6396539999999996 0.639489 0.307968 1.0000\n Nb Nb15 1.0 0.36051099999999997 0.000165 0.192032 1.0000\n Nb Nb16 1.0 0.33333299999999993 0.666667 0.097475 1.0000\n Nb Nb17 1.0 0.3557839999999999 0.355784 0.4999999999999999 1.0000\n Nb Nb18 1.0 0.36051099999999997 0.000165 0.307968 1.0000\n Nb Nb19 1.0 0.33333299999999993 0.666667 0.402525 1.0000\n Nb Nb20 1.0 0.6666669999999999 0.333333 0.597475 1.0000\n Nb Nb21 1.0 0.0001649999999999737 0.360511 0.692032 1.0000\n Nb Nb22 1.0 0.644216 0.0 0.0 1.0000\n O O1 1.0 0.3664139999999999 0.9591139999999999 0.75 1.0000\n O O2 1.0 0.5650189999999999 0.9466529999999999 0.441397 1.0000\n O O3 1.0 0.243483 0.0 0.0 1.0000\n O O4 1.0 0.053347000000000006 0.618365 0.441397 1.0000\n O O5 1.0 0.9996569999999997 0.7523829999999999 0.689736 1.0000\n O O6 1.0 0.00034300000000010597 0.7527260000000001 0.189736 1.0000\n O O7 1.0 0.3754449999999999 0.949013 0.371106 1.0000\n O O8 1.0 0.050987 0.426432 0.128894 1.0000\n O O9 1.0 0.0 0.243483 0.0 1.0000\n O O10 1.0 0.6666669999999999 0.333333 0.014334 1.0000\n O O11 1.0 0.33333299999999993 0.666667 0.675441 1.0000\n O O12 1.0 0.6666669999999999 0.333333 0.802188 1.0000\n O O13 1.0 0.24761699999999995 0.247274 0.689736 1.0000\n O O14 1.0 0.6183649999999999 0.053347 0.558603 1.0000\n O O15 1.0 0.4264319999999999 0.05098699999999999 0.871106 1.0000\n O O16 1.0 0.04088600000000001 0.4073 0.75 1.0000\n O O17 1.0 0.33333299999999993 0.666667 0.985666 1.0000\n O O18 1.0 0.4073 0.040886 0.25 1.0000\n O O19 1.0 0.6666669999999999 0.333333 0.48566600000000004 1.0000\n O O20 1.0 0.243483 0.0 0.4999999999999999 1.0000\n O O21 1.0 0.33333299999999993 0.666667 0.514334 1.0000\n O O22 1.0 0.4264319999999999 0.05098699999999999 0.628894 1.0000\n O O23 1.0 0.5926999999999999 0.633586 0.75 1.0000\n O O24 1.0 0.381635 0.434981 0.058603 1.0000\n O O25 1.0 0.6183649999999999 0.053347 0.941397 1.0000\n O O26 1.0 0.24761699999999995 0.247274 0.810264 1.0000\n O O27 1.0 0.6666669999999999 0.333333 0.697812 1.0000\n O O28 1.0 0.381635 0.434981 0.441397 1.0000\n O O29 1.0 0.33333299999999993 0.666667 0.824559 1.0000\n O O30 1.0 0.0 0.243483 0.4999999999999999 1.0000\n O O31 1.0 0.00034300000000010597 0.7527260000000001 0.310264 1.0000\n O O32 1.0 0.6666669999999999 0.333333 0.175441 1.0000\n O O33 1.0 0.9996569999999997 0.7523829999999999 0.810264 1.0000\n O O34 1.0 0.2472739999999999 0.247617 0.310264 1.0000\n O O35 1.0 0.3754449999999999 0.949013 0.128894 1.0000\n O O36 1.0 0.33333299999999993 0.666667 0.197812 1.0000\n O O37 1.0 0.6666669999999999 0.333333 0.324559 1.0000\n O O38 1.0 0.5650189999999999 0.9466529999999999 0.058603 1.0000\n O O39 1.0 0.624555 0.573568 0.871106 1.0000\n O O40 1.0 0.7523829999999998 0.999657 0.310264 1.0000\n O O41 1.0 0.434981 0.38163499999999995 0.558603 1.0000\n O O42 1.0 0.053347000000000006 0.618365 0.058603 1.0000\n O O43 1.0 0.7527259999999998 0.000343 0.810264 1.0000\n O O44 1.0 0.33333299999999993 0.666667 0.302188 1.0000\n O O45 1.0 0.7523829999999998 0.999657 0.189736 1.0000\n O O46 1.0 0.573568 0.624555 0.371106 1.0000\n O O47 1.0 0.946653 0.565019 0.941397 1.0000\n O O48 1.0 0.9490129999999997 0.375445 0.871106 1.0000\n O O49 1.0 0.9490129999999997 0.375445 0.628894 1.0000\n O O50 1.0 0.6335859999999999 0.5927 0.25 1.0000\n O O51 1.0 0.946653 0.565019 0.558603 1.0000\n O O52 1.0 0.756517 0.756517 0.4999999999999999 1.0000\n O O53 1.0 0.573568 0.624555 0.128894 1.0000\n O O54 1.0 0.2472739999999999 0.247617 0.189736 1.0000\n O O55 1.0 0.050987 0.426432 0.371106 1.0000\n O O56 1.0 0.7527259999999998 0.000343 0.689736 1.0000\n O O57 1.0 0.434981 0.38163499999999995 0.941397 1.0000\n O O58 1.0 0.624555 0.573568 0.628894 1.0000\n O O59 1.0 0.9591139999999998 0.36641399999999996 0.25 1.0000\n O O60 1.0 0.756517 0.756517 0.0 1.0000\n Ti Ti1 1.0 0.24804199199999993 0.588291064 0.7906320880000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d23ce8b-108b-4ab5-acd2-deab52d7e440", "mp_id": "mp-1175308", "action_prompt": "Insert a Rb atom in the line between atoms at indices 16 and 12, and the inserted atom must be 1.51 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Mn10O24\n_chemical_formula_sum \"Li14 Mn10 O24\"\n_cell_length_a 6.4604732\n_cell_length_b 9.30408087\n_cell_length_c 7.7911714\n_cell_angle_alpha 71.89936080999999\n_cell_angle_beta 89.76486087999999\n_cell_angle_gamma 82.70632592999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.083817 0.083396 0.333739 1.0000\n Li Li2 1.0 0.582885 0.5831600000000001 0.332903 1.0000\n Li Li3 1.0 0.08324300000000001 0.583134 0.833775 1.0000\n Li Li4 1.0 0.5834640000000001 0.08359199999999993 0.8329370000000003 1.0000\n Li Li5 1.0 0.8333390000000003 0.33328699999999994 0.833334 1.0000\n Li Li6 1.0 0.3333510000000001 0.833306 0.833298 1.0000\n Li Li7 1.0 0.23939900000000006 0.252491 0.993642 1.0000\n Li Li8 1.0 0.7390910000000003 0.752264 0.993364 1.0000\n Li Li9 1.0 0.9276370000000003 0.9144770000000001 0.673249 1.0000\n Li Li10 1.0 0.427291 0.414217 0.6729190000000002 1.0000\n Li Li11 1.0 0.910812 0.42909700000000006 0.16455 1.0000\n Li Li12 1.0 0.41009300000000004 0.928755 0.164021 1.0000\n Li Li13 1.0 0.256552 0.737913 0.502633 1.0000\n Li Li14 1.0 0.7558570000000002 0.23758300000000002 0.502141 1.0000\n Mn Mn1 1.0 0.83324 0.8333010000000001 0.333403 1.0000\n Mn Mn2 1.0 0.3332990000000001 0.333288 0.333243 1.0000\n Mn Mn3 1.0 0.99915 1.5000000000028532e-05 0.99905 1.0000\n Mn Mn4 1.0 0.4995200000000001 0.5005510000000002 0.998087 1.0000\n Mn Mn5 1.0 0.667548 0.66664 0.6675590000000001 1.0000\n Mn Mn6 1.0 0.16710200000000006 0.16612100000000002 0.668636 1.0000\n Mn Mn7 1.0 0.167428 0.6692210000000004 0.163167 1.0000\n Mn Mn8 1.0 0.66847 0.168418 0.163314 1.0000\n Mn Mn9 1.0 0.9982290000000003 0.49822899999999987 0.503386 1.0000\n Mn Mn10 1.0 0.49928900000000015 0.997426 0.503526 1.0000\n O O1 1.0 0.770493 0.5523450000000002 0.910647 1.0000\n O O2 1.0 0.270325 0.052193000000000024 0.91118 1.0000\n O O3 1.0 0.8962719999999998 0.114355 0.756073 1.0000\n O O4 1.0 0.396385 0.614508 0.755556 1.0000\n O O5 1.0 0.10811000000000003 0.883195 0.244035 1.0000\n O O6 1.0 0.6073 0.38332800000000006 0.24359100000000003 1.0000\n O O7 1.0 0.059277 0.283341 0.423055 1.0000\n O O8 1.0 0.558407 0.7834610000000003 0.4226960000000001 1.0000\n O O9 1.0 0.12236100000000001 0.357708 0.72927 1.0000\n O O10 1.0 0.623305 0.85743 0.729405 1.0000\n O O11 1.0 0.043435999999999995 0.809232 0.937264 1.0000\n O O12 1.0 0.544342 0.308968 0.937444 1.0000\n O O13 1.0 0.948981 0.182671 0.076059 1.0000\n O O14 1.0 0.44805600000000007 0.6831450000000001 0.075445 1.0000\n O O15 1.0 0.7176980000000003 0.4839989999999999 0.590641 1.0000\n O O16 1.0 0.218666 0.9835530000000001 0.591229 1.0000\n O O17 1.0 0.9435390000000003 0.715656 0.582428 1.0000\n O O18 1.0 0.44325500000000007 0.215255 0.582557 1.0000\n O O19 1.0 0.22337100000000004 0.451443 0.083963 1.0000\n O O20 1.0 0.7230899999999999 0.950995 0.084293 1.0000\n O O21 1.0 0.272794 0.547458 0.409127 1.0000\n O O22 1.0 0.773661 0.047628999999999984 0.4097130000000001 1.0000\n O O23 1.0 0.8929540000000001 0.6190490000000003 0.256962 1.0000\n O O24 1.0 0.3938080000000001 0.119198 0.257492 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Mn10O24Rb\n_chemical_formula_sum \"Li14 Mn10 O24 Rb1\"\n_cell_length_a 6.4604732\n_cell_length_b 9.30408087\n_cell_length_c 7.7911714\n_cell_angle_alpha 71.89936080999999\n_cell_angle_beta 89.76486087999999\n_cell_angle_gamma 82.70632592999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.083817 0.083396 0.333739 1.0000\n Li Li2 1.0 0.582885 0.5831600000000001 0.332903 1.0000\n Li Li3 1.0 0.08324300000000001 0.583134 0.833775 1.0000\n Li Li4 1.0 0.5834640000000001 0.08359199999999993 0.8329370000000003 1.0000\n Li Li5 1.0 0.8333390000000003 0.33328699999999994 0.833334 1.0000\n Li Li6 1.0 0.3333510000000001 0.833306 0.833298 1.0000\n Li Li7 1.0 0.23939900000000006 0.252491 0.993642 1.0000\n Li Li8 1.0 0.7390910000000003 0.752264 0.993364 1.0000\n Li Li9 1.0 0.9276370000000003 0.9144770000000001 0.673249 1.0000\n Li Li10 1.0 0.427291 0.414217 0.6729190000000002 1.0000\n Li Li11 1.0 0.910812 0.42909700000000006 0.16455 1.0000\n Li Li12 1.0 0.41009300000000004 0.928755 0.164021 1.0000\n Li Li13 1.0 0.256552 0.737913 0.502633 1.0000\n Li Li14 1.0 0.7558570000000002 0.23758300000000002 0.502141 1.0000\n Mn Mn1 1.0 0.83324 0.8333010000000001 0.333403 1.0000\n Mn Mn2 1.0 0.3332990000000001 0.333288 0.333243 1.0000\n Mn Mn3 1.0 0.99915 1.5000000000028532e-05 0.99905 1.0000\n Mn Mn4 1.0 0.4995200000000001 0.5005510000000002 0.998087 1.0000\n Mn Mn5 1.0 0.667548 0.66664 0.6675590000000001 1.0000\n Mn Mn6 1.0 0.16710200000000006 0.16612100000000002 0.668636 1.0000\n Mn Mn7 1.0 0.167428 0.6692210000000004 0.163167 1.0000\n Mn Mn8 1.0 0.66847 0.168418 0.163314 1.0000\n Mn Mn9 1.0 0.9982290000000003 0.49822899999999987 0.503386 1.0000\n Mn Mn10 1.0 0.49928900000000015 0.997426 0.503526 1.0000\n O O1 1.0 0.770493 0.5523450000000002 0.910647 1.0000\n O O2 1.0 0.270325 0.052193000000000024 0.91118 1.0000\n O O3 1.0 0.8962719999999998 0.114355 0.756073 1.0000\n O O4 1.0 0.396385 0.614508 0.755556 1.0000\n O O5 1.0 0.10811000000000003 0.883195 0.244035 1.0000\n O O6 1.0 0.6073 0.38332800000000006 0.24359100000000003 1.0000\n O O7 1.0 0.059277 0.283341 0.423055 1.0000\n O O8 1.0 0.558407 0.7834610000000003 0.4226960000000001 1.0000\n O O9 1.0 0.12236100000000001 0.357708 0.72927 1.0000\n O O10 1.0 0.623305 0.85743 0.729405 1.0000\n O O11 1.0 0.043435999999999995 0.809232 0.937264 1.0000\n O O12 1.0 0.544342 0.308968 0.937444 1.0000\n O O13 1.0 0.948981 0.182671 0.076059 1.0000\n O O14 1.0 0.44805600000000007 0.6831450000000001 0.075445 1.0000\n O O15 1.0 0.7176980000000003 0.4839989999999999 0.590641 1.0000\n O O16 1.0 0.218666 0.9835530000000001 0.591229 1.0000\n O O17 1.0 0.9435390000000003 0.715656 0.582428 1.0000\n O O18 1.0 0.44325500000000007 0.215255 0.582557 1.0000\n O O19 1.0 0.22337100000000004 0.451443 0.083963 1.0000\n O O20 1.0 0.7230899999999999 0.950995 0.084293 1.0000\n O O21 1.0 0.272794 0.547458 0.409127 1.0000\n O O22 1.0 0.773661 0.047628999999999984 0.4097130000000001 1.0000\n O O23 1.0 0.8929540000000001 0.6190490000000003 0.256962 1.0000\n O O24 1.0 0.3938080000000001 0.119198 0.257492 1.0000\n Rb Rb1 1.0 0.855085988 0.14316721200000002 0.902745102 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "284fa7e9-ec51-4a08-9832-607d0ac08420", "mp_id": "mp-29802", "action_prompt": "Insert a At atom in the line between atoms at indices 50 and 47, and the inserted atom must be 4.43 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Ni24Ge24\n_chemical_formula_sum \"Sc4 Ni24 Ge24\"\n_cell_length_a 10.21227785\n_cell_length_b 10.21227785\n_cell_length_c 7.825573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.24969700000000003 0.0 0.252707 1.0000\n Ni Ni2 1.0 0.24969700000000006 0.24969700000000003 0.252707 1.0000\n Ni Ni3 1.0 0.0 0.750303 0.252707 1.0000\n Ni Ni4 1.0 2.1742906742890013e-17 0.24969700000000003 0.252707 1.0000\n Ni Ni5 1.0 0.750303 0.750303 0.252707 1.0000\n Ni Ni6 1.0 0.24969700000000003 0.0 0.747293 1.0000\n Ni Ni7 1.0 0.750303 0.750303 0.747293 1.0000\n Ni Ni8 1.0 0.750303 0.0 0.252707 1.0000\n Ni Ni9 1.0 2.1742906742890013e-17 0.24969700000000003 0.747293 1.0000\n Ni Ni10 1.0 0.0 0.750303 0.747293 1.0000\n Ni Ni11 1.0 0.750303 0.0 0.747293 1.0000\n Ni Ni12 1.0 0.24969700000000006 0.24969700000000003 0.747293 1.0000\n Ni Ni13 1.0 0.24994199999999997 0.49988399999999994 0.24824699999999997 1.0000\n Ni Ni14 1.0 0.750058 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni15 1.0 0.499884 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni16 1.0 0.500116 0.750058 0.24824699999999997 1.0000\n Ni Ni17 1.0 0.249942 0.750058 0.24824699999999997 1.0000\n Ni Ni18 1.0 0.750058 0.500116 0.7517529999999997 1.0000\n Ni Ni19 1.0 0.750058 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni20 1.0 0.750058 0.500116 0.24824699999999997 1.0000\n Ni Ni21 1.0 0.499884 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni22 1.0 0.500116 0.750058 0.7517529999999997 1.0000\n Ni Ni23 1.0 0.24994199999999997 0.49988399999999994 0.7517529999999997 1.0000\n Ni Ni24 1.0 0.249942 0.750058 0.7517529999999997 1.0000\n Ge Ge1 1.0 0.16614 0.332279 0.0 1.0000\n Ge Ge2 1.0 0.83386 0.16614 0.0 1.0000\n Ge Ge3 1.0 0.33227900000000005 0.16614 0.0 1.0000\n Ge Ge4 1.0 0.667721 0.83386 0.0 1.0000\n Ge Ge5 1.0 0.16614 0.83386 0.0 1.0000\n Ge Ge6 1.0 0.83386 0.667721 0.0 1.0000\n Ge Ge7 1.0 0.16772 0.33544 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.83228 0.16772 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.33544 0.16772 0.49999999999999994 1.0000\n Ge Ge10 1.0 0.66456 0.83228 0.49999999999999994 1.0000\n Ge Ge11 1.0 0.16772000000000012 0.83228 0.49999999999999994 1.0000\n Ge Ge12 1.0 0.83228 0.66456 0.49999999999999994 1.0000\n Ge Ge13 1.0 0.333333 0.666667 0.0 1.0000\n Ge Ge14 1.0 0.666667 0.333333 0.0 1.0000\n Ge Ge15 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ge Ge16 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Ge Ge17 1.0 0.0 0.0 0.342052 1.0000\n Ge Ge18 1.0 0.0 0.0 0.657948 1.0000\n Ge Ge19 1.0 0.49999999999999994 0.0 0.159618 1.0000\n Ge Ge20 1.0 0.49999999999999994 0.4999999999999999 0.159618 1.0000\n Ge Ge21 1.0 0.0 0.4999999999999999 0.159618 1.0000\n Ge Ge22 1.0 0.49999999999999994 0.0 0.840382 1.0000\n Ge Ge23 1.0 0.49999999999999994 0.4999999999999999 0.840382 1.0000\n Ge Ge24 1.0 0.0 0.4999999999999999 0.840382 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Ni24Ge24At\n_chemical_formula_sum \"Sc4 Ni24 Ge24 At1\"\n_cell_length_a 10.21227785\n_cell_length_b 10.21227785\n_cell_length_c 7.825573\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999899999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.0 0.0 0.0 1.0000\n Sc Sc2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Sc Sc3 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sc Sc4 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.24969700000000003 0.0 0.252707 1.0000\n Ni Ni2 1.0 0.24969700000000006 0.24969700000000003 0.252707 1.0000\n Ni Ni3 1.0 0.0 0.750303 0.252707 1.0000\n Ni Ni4 1.0 2.1742906742890013e-17 0.24969700000000003 0.252707 1.0000\n Ni Ni5 1.0 0.750303 0.750303 0.252707 1.0000\n Ni Ni6 1.0 0.24969700000000003 0.0 0.747293 1.0000\n Ni Ni7 1.0 0.750303 0.750303 0.747293 1.0000\n Ni Ni8 1.0 0.750303 0.0 0.252707 1.0000\n Ni Ni9 1.0 2.1742906742890013e-17 0.24969700000000003 0.747293 1.0000\n Ni Ni10 1.0 0.0 0.750303 0.747293 1.0000\n Ni Ni11 1.0 0.750303 0.0 0.747293 1.0000\n Ni Ni12 1.0 0.24969700000000006 0.24969700000000003 0.747293 1.0000\n Ni Ni13 1.0 0.24994199999999997 0.49988399999999994 0.24824699999999997 1.0000\n Ni Ni14 1.0 0.750058 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni15 1.0 0.499884 0.24994199999999997 0.24824699999999997 1.0000\n Ni Ni16 1.0 0.500116 0.750058 0.24824699999999997 1.0000\n Ni Ni17 1.0 0.249942 0.750058 0.24824699999999997 1.0000\n Ni Ni18 1.0 0.750058 0.500116 0.7517529999999997 1.0000\n Ni Ni19 1.0 0.750058 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni20 1.0 0.750058 0.500116 0.24824699999999997 1.0000\n Ni Ni21 1.0 0.499884 0.24994199999999997 0.7517529999999997 1.0000\n Ni Ni22 1.0 0.500116 0.750058 0.7517529999999997 1.0000\n Ni Ni23 1.0 0.24994199999999997 0.49988399999999994 0.7517529999999997 1.0000\n Ni Ni24 1.0 0.249942 0.750058 0.7517529999999997 1.0000\n Ge Ge1 1.0 0.16614 0.332279 0.0 1.0000\n Ge Ge2 1.0 0.83386 0.16614 0.0 1.0000\n Ge Ge3 1.0 0.33227900000000005 0.16614 0.0 1.0000\n Ge Ge4 1.0 0.667721 0.83386 0.0 1.0000\n Ge Ge5 1.0 0.16614 0.83386 0.0 1.0000\n Ge Ge6 1.0 0.83386 0.667721 0.0 1.0000\n Ge Ge7 1.0 0.16772 0.33544 0.49999999999999994 1.0000\n Ge Ge8 1.0 0.83228 0.16772 0.49999999999999994 1.0000\n Ge Ge9 1.0 0.33544 0.16772 0.49999999999999994 1.0000\n Ge Ge10 1.0 0.66456 0.83228 0.49999999999999994 1.0000\n Ge Ge11 1.0 0.16772000000000012 0.83228 0.49999999999999994 1.0000\n Ge Ge12 1.0 0.83228 0.66456 0.49999999999999994 1.0000\n Ge Ge13 1.0 0.333333 0.666667 0.0 1.0000\n Ge Ge14 1.0 0.666667 0.333333 0.0 1.0000\n Ge Ge15 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n Ge Ge16 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n Ge Ge17 1.0 0.0 0.0 0.342052 1.0000\n Ge Ge18 1.0 0.0 0.0 0.657948 1.0000\n Ge Ge19 1.0 0.49999999999999994 0.0 0.159618 1.0000\n Ge Ge20 1.0 0.49999999999999994 0.4999999999999999 0.159618 1.0000\n Ge Ge21 1.0 0.0 0.4999999999999999 0.159618 1.0000\n Ge Ge22 1.0 0.49999999999999994 0.0 0.840382 1.0000\n Ge Ge23 1.0 0.49999999999999994 0.4999999999999999 0.840382 1.0000\n Ge Ge24 1.0 0.0 0.4999999999999999 0.840382 1.0000\n At At1 1.0 0.49999999999999994 0.4999999999999999 0.27398635200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fd710aee-a741-4099-84e6-2678f6fa7fad", "mp_id": "mp-766361", "action_prompt": "Insert a La atom in the line between atoms at indices 13 and 8, and the inserted atom must be 6.14 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb20O50\n_chemical_formula_sum \"Nb20 O50\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb20O50La\n_chemical_formula_sum \"Nb20 O50 La1\"\n_cell_length_a 11.51573649\n_cell_length_b 7.73121522\n_cell_length_c 11.39097549\n_cell_angle_alpha 99.72313305\n_cell_angle_beta 92.01661777\n_cell_angle_gamma 80.29335282\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.88356328 0.10724452 0.31903052 1.0000\n Nb Nb2 1.0 0.8930651 0.61033375 0.32801013 1.0000\n Nb Nb3 1.0 0.55965411 0.17174165 0.20849464999999998 1.0000\n Nb Nb4 1.0 0.56357075 0.65430202 0.20950983999999997 1.0000\n Nb Nb5 1.0 0.80078336 0.43691208 0.55270556 1.0000\n Nb Nb6 1.0 0.78255135 0.94384775 0.55544323 1.0000\n Nb Nb7 1.0 0.32517789 0.94605982 0.11459083 1.0000\n Nb Nb8 1.0 0.32185194999999994 0.44921393 0.1119356 1.0000\n Nb Nb9 1.0 0.47422813 0.98445784 0.41535355999999996 1.0000\n Nb Nb10 1.0 0.0032646799999999864 0.99845404 0.99681944 1.0000\n Nb Nb11 1.0 0.99673532 0.50154596 0.00318056 1.0000\n Nb Nb12 1.0 0.52577187 0.51554216 0.58464644 1.0000\n Nb Nb13 1.0 0.67482211 0.55394018 0.8854091699999999 1.0000\n Nb Nb14 1.0 0.6781480499999999 0.05078606999999996 0.8880643999999999 1.0000\n Nb Nb15 1.0 0.19921664 0.06308792 0.44729444 1.0000\n Nb Nb16 1.0 0.21744865 0.55615225 0.44455677 1.0000\n Nb Nb17 1.0 0.44034589 0.32825835 0.7915053499999999 1.0000\n Nb Nb18 1.0 0.43642925 0.84569798 0.79049016 1.0000\n Nb Nb19 1.0 0.11643672 0.39275548 0.68096948 1.0000\n Nb Nb20 1.0 0.10693490000000001 0.88966625 0.67198987 1.0000\n O O1 1.0 0.93352357 0.55746013 0.16565347 1.0000\n O O2 1.0 0.93246967 0.05784714 0.16427074 1.0000\n O O3 1.0 0.60603776 0.09468666 0.03918193 1.0000\n O O4 1.0 0.60580135 0.61808543 0.03608402 1.0000\n O O5 1.0 0.86072347 0.87647663 0.3600623 1.0000\n O O6 1.0 0.86720366 0.37363179 0.36700772000000004 1.0000\n O O7 1.0 0.71069514 0.15016783 0.2670109 1.0000\n O O8 1.0 0.71303486 0.62885802 0.26503597 1.0000\n O O9 1.0 0.9556966 0.41833184999999995 0.61804582 1.0000\n O O10 1.0 0.9565409 0.90965072 0.60918381 1.0000\n O O11 1.0 0.51177622 0.4204038699999999 0.1891446 1.0000\n O O12 1.0 0.51356102 0.9231118 0.20748254 1.0000\n O O13 1.0 0.81272158 0.17254256 0.51073272 1.0000\n O O14 1.0 0.8112258600000001 0.67612593 0.5081617 1.0000\n O O15 1.0 0.36476669 0.19327922000000003 0.13543754 1.0000\n O O16 1.0 0.36103748 0.6955707799999999 0.14204879 1.0000\n O O17 1.0 0.63905994 0.45715166 0.46724361 1.0000\n O O18 1.0 0.63119984 0.96258925 0.47609423 1.0000\n O O19 1.0 0.48200167 0.73139948 0.36248074999999996 1.0000\n O O20 1.0 0.47966425 0.20808537 0.36138457 1.0000\n O O21 1.0 0.16590586 0.47408121 0.06441685 1.0000\n O O22 1.0 0.16670899 0.9778482 0.07510311 1.0000\n O O23 1.0 0.70718032 0.4947403599999999 0.69088333 1.0000\n O O24 1.0 0.7292612700000001 0.99597884 0.70732083 1.0000\n O O25 1.0 0.0 0.25 0.0 1.0000\n O O26 1.0 9.640920713922628e-18 0.7499999999999999 0.0 1.0000\n O O27 1.0 0.29281968 0.005259640000000005 0.30911667 1.0000\n O O28 1.0 0.27073873 0.50402116 0.29267917 1.0000\n O O29 1.0 0.83409414 0.025918790000000042 0.9355831500000001 1.0000\n O O30 1.0 0.83329101 0.5221518 0.9248968899999999 1.0000\n O O31 1.0 0.52033575 0.29191463 0.63861543 1.0000\n O O32 1.0 0.51799833 0.76860052 0.63751925 1.0000\n O O33 1.0 0.36094006 0.04284833999999999 0.53275639 1.0000\n O O34 1.0 0.36880016 0.53741075 0.52390577 1.0000\n O O35 1.0 0.63896252 0.80442922 0.8579512099999999 1.0000\n O O36 1.0 0.63523331 0.30672078 0.86456246 1.0000\n O O37 1.0 0.18727742 0.32745744 0.48926728 1.0000\n O O38 1.0 0.18877414000000003 0.8238740699999999 0.4918383 1.0000\n O O39 1.0 0.48643898000000013 0.5768881999999999 0.7925174599999999 1.0000\n O O40 1.0 0.48822378 0.07959612999999996 0.8108554 1.0000\n O O41 1.0 0.044303400000000014 0.08166814999999998 0.3819541799999999 1.0000\n O O42 1.0 0.0434591 0.59034928 0.39081619 1.0000\n O O43 1.0 0.28930486 0.34983216999999994 0.7329890999999998 1.0000\n O O44 1.0 0.28696514 0.8711419799999999 0.7349640300000001 1.0000\n O O45 1.0 0.13279634 0.12636820999999993 0.63299228 1.0000\n O O46 1.0 0.13927653 0.62352337 0.6399377 1.0000\n O O47 1.0 0.39396224 0.40531333999999997 0.96081807 1.0000\n O O48 1.0 0.39419865 0.88191457 0.9639159800000001 1.0000\n O O49 1.0 0.06753033 0.44215286 0.83572926 1.0000\n O O50 1.0 0.06647643 0.94253987 0.8343465299999999 1.0000\n La La1 1.0 0.5484549808799999 0.6446013157199999 0.5874203057599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "498c3c14-0cda-4045-bfcc-cc237f231ba4", "mp_id": "mp-867658", "action_prompt": "Insert a In atom in the line between atoms at indices 48 and 1, and the inserted atom must be 5.24 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural La14Mn13O42\n_chemical_formula_sum \"La14 Mn13 O42\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n", "output": "data_image0\n_chemical_formula_structural La14Mn13O42In\n_chemical_formula_sum \"La14 Mn13 O42 In1\"\n_cell_length_a 9.68085979\n_cell_length_b 9.680859790000001\n_cell_length_c 9.680859540000002\n_cell_angle_alpha 100.23966913\n_cell_angle_beta 100.23966913\n_cell_angle_gamma 100.23967795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.320723 0.03683799999999998 0.893446 1.0000\n La La2 1.0 0.679277 0.9631619999999999 0.106554 1.0000\n La La3 1.0 0.03683800000000001 0.893446 0.320723 1.0000\n La La4 1.0 0.10655399999999994 0.679277 0.963162 1.0000\n La La5 1.0 0.467464 0.605452 0.193188 1.0000\n La La6 1.0 0.731307 0.7313069999999999 0.7313069999999999 1.0000\n La La7 1.0 0.394548 0.806812 0.532536 1.0000\n La La8 1.0 0.893446 0.320723 0.036838 1.0000\n La La9 1.0 0.5325360000000001 0.394548 0.806812 1.0000\n La La10 1.0 0.8068120000000001 0.532536 0.394548 1.0000\n La La11 1.0 0.193188 0.467464 0.605452 1.0000\n La La12 1.0 0.26869299999999996 0.2686929999999999 0.268693 1.0000\n La La13 1.0 0.605452 0.193188 0.467464 1.0000\n La La14 1.0 0.963162 0.10655399999999998 0.679277 1.0000\n Mn Mn1 1.0 0.6428550000000001 0.07105199999999998 0.7865399999999999 1.0000\n Mn Mn2 1.0 0.0 0.0 0.0 1.0000\n Mn Mn3 1.0 0.714922 0.860664 0.428211 1.0000\n Mn Mn4 1.0 0.78654 0.642855 0.071052 1.0000\n Mn Mn5 1.0 0.428211 0.714922 0.8606640000000001 1.0000\n Mn Mn6 1.0 0.357145 0.9289479999999999 0.21346 1.0000\n Mn Mn7 1.0 0.07105200000000002 0.78654 0.642855 1.0000\n Mn Mn8 1.0 0.139336 0.571789 0.285078 1.0000\n Mn Mn9 1.0 0.21345999999999996 0.357145 0.9289479999999999 1.0000\n Mn Mn10 1.0 0.8606639999999999 0.428211 0.7149219999999998 1.0000\n Mn Mn11 1.0 0.928948 0.21346 0.357145 1.0000\n Mn Mn12 1.0 0.571789 0.285078 0.139336 1.0000\n Mn Mn13 1.0 0.285078 0.139336 0.571789 1.0000\n O O1 1.0 0.803193 0.029077999999999993 0.923235 1.0000\n O O2 1.0 0.029077999999999993 0.9232349999999999 0.803193 1.0000\n O O3 1.0 0.196807 0.970922 0.076765 1.0000\n O O4 1.0 0.788194 0.055178999999999985 0.40460799999999997 1.0000\n O O5 1.0 0.508277 0.9128219999999999 0.835622 1.0000\n O O6 1.0 0.923235 0.803193 0.029078000000000003 1.0000\n O O7 1.0 0.744081 0.781323 0.231655 1.0000\n O O8 1.0 0.3124920000000001 0.065024 0.374364 1.0000\n O O9 1.0 0.835622 0.508277 0.912822 1.0000\n O O10 1.0 0.404608 0.788194 0.05517899999999999 1.0000\n O O11 1.0 0.687508 0.9349759999999999 0.625636 1.0000\n O O12 1.0 0.652512 0.4837989999999999 0.12001199999999998 1.0000\n O O13 1.0 0.21867699999999998 0.768345 0.255919 1.0000\n O O14 1.0 0.625636 0.687508 0.934976 1.0000\n O O15 1.0 0.912822 0.835622 0.508277 1.0000\n O O16 1.0 0.05517900000000001 0.404608 0.788194 1.0000\n O O17 1.0 0.944821 0.595392 0.21180599999999997 1.0000\n O O18 1.0 0.5162010000000001 0.879988 0.347488 1.0000\n O O19 1.0 0.347488 0.516201 0.8799880000000001 1.0000\n O O20 1.0 0.21180599999999994 0.9448209999999999 0.595392 1.0000\n O O21 1.0 0.164378 0.491723 0.087178 1.0000\n O O22 1.0 0.120012 0.6525119999999999 0.48379900000000003 1.0000\n O O23 1.0 0.9349760000000003 0.625636 0.687508 1.0000\n O O24 1.0 0.326126 0.5497049999999999 0.36204299999999995 1.0000\n O O25 1.0 0.07676499999999999 0.19680699999999998 0.9709219999999998 1.0000\n O O26 1.0 0.768345 0.255919 0.218677 1.0000\n O O27 1.0 0.23165500000000003 0.744081 0.781323 1.0000\n O O28 1.0 0.374364 0.312492 0.065024 1.0000\n O O29 1.0 0.673874 0.450295 0.637957 1.0000\n O O30 1.0 0.065024 0.374364 0.312492 1.0000\n O O31 1.0 0.637957 0.673874 0.450295 1.0000\n O O32 1.0 0.595392 0.211806 0.944821 1.0000\n O O33 1.0 0.879988 0.34748799999999996 0.516201 1.0000\n O O34 1.0 0.45029499999999967 0.637957 0.673874 1.0000\n O O35 1.0 0.970922 0.076765 0.196807 1.0000\n O O36 1.0 0.5497050000000001 0.362043 0.32612599999999997 1.0000\n O O37 1.0 0.362043 0.326126 0.549705 1.0000\n O O38 1.0 0.781323 0.23165499999999997 0.744081 1.0000\n O O39 1.0 0.08717800000000002 0.16437799999999997 0.491723 1.0000\n O O40 1.0 0.49172299999999997 0.087178 0.164378 1.0000\n O O41 1.0 0.255919 0.218677 0.768345 1.0000\n O O42 1.0 0.4837989999999999 0.120012 0.652512 1.0000\n In In1 1.0 0.5087011749999999 0.8684137499999999 0.22161372500000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7449d959-7dd5-420a-8baa-2ea0de0c4890", "mp_id": "mp-759150", "action_prompt": "Insert a Tc atom in the line between atoms at indices 3 and 6, and the inserted atom must be 2.25 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4O4F8\n_chemical_formula_sum \"Li4 V4 O4 F8\"\n_cell_length_a 6.62309501\n_cell_length_b 6.62309501\n_cell_length_c 5.33985558\n_cell_angle_alpha 83.85118766\n_cell_angle_beta 83.85118766\n_cell_angle_gamma 84.91793557999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.780963 0.603275 0.680344 1.0000\n Li Li2 1.0 0.6032749999999998 0.7809629999999999 0.180344 1.0000\n Li Li3 1.0 0.39672499999999994 0.21903699999999998 0.819656 1.0000\n Li Li4 1.0 0.21903700000000004 0.39672499999999994 0.319656 1.0000\n V V1 1.0 0.921555 0.078445 0.75 1.0000\n V V2 1.0 0.25571099999999986 0.7442890000000001 0.75 1.0000\n V V3 1.0 0.7442889999999996 0.255711 0.25 1.0000\n V V4 1.0 0.07844499999999997 0.921555 0.25 1.0000\n O O1 1.0 0.987273 0.805364 0.60922 1.0000\n O O2 1.0 0.8053639999999997 0.987273 0.10922 1.0000\n O O3 1.0 0.19463599999999998 0.012727000000000002 0.89078 1.0000\n O O4 1.0 0.012727 0.194636 0.39077999999999996 1.0000\n F F1 1.0 0.5353819999999996 0.710344 0.862442 1.0000\n F F2 1.0 0.8616189999999998 0.360818 0.8886769999999999 1.0000\n F F3 1.0 0.7103439999999999 0.535382 0.362442 1.0000\n F F4 1.0 0.360818 0.861619 0.38867699999999994 1.0000\n F F5 1.0 0.6391819999999997 0.13838099999999998 0.611323 1.0000\n F F6 1.0 0.28965599999999997 0.464618 0.637558 1.0000\n F F7 1.0 0.138381 0.639182 0.111323 1.0000\n F F8 1.0 0.4646179999999998 0.289656 0.137558 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4O4F8Tc\n_chemical_formula_sum \"Li4 V4 O4 F8 Tc1\"\n_cell_length_a 6.62309501\n_cell_length_b 6.62309501\n_cell_length_c 5.33985558\n_cell_angle_alpha 83.85118766\n_cell_angle_beta 83.85118766\n_cell_angle_gamma 84.91793557999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.780963 0.603275 0.680344 1.0000\n Li Li2 1.0 0.6032749999999998 0.7809629999999999 0.180344 1.0000\n Li Li3 1.0 0.39672499999999994 0.21903699999999998 0.819656 1.0000\n Li Li4 1.0 0.21903700000000004 0.39672499999999994 0.319656 1.0000\n V V1 1.0 0.921555 0.078445 0.75 1.0000\n V V2 1.0 0.25571099999999986 0.7442890000000001 0.75 1.0000\n V V3 1.0 0.7442889999999996 0.255711 0.25 1.0000\n V V4 1.0 0.07844499999999997 0.921555 0.25 1.0000\n O O1 1.0 0.987273 0.805364 0.60922 1.0000\n O O2 1.0 0.8053639999999997 0.987273 0.10922 1.0000\n O O3 1.0 0.19463599999999998 0.012727000000000002 0.89078 1.0000\n O O4 1.0 0.012727 0.194636 0.39077999999999996 1.0000\n F F1 1.0 0.5353819999999996 0.710344 0.862442 1.0000\n F F2 1.0 0.8616189999999998 0.360818 0.8886769999999999 1.0000\n F F3 1.0 0.7103439999999999 0.535382 0.362442 1.0000\n F F4 1.0 0.360818 0.861619 0.38867699999999994 1.0000\n F F5 1.0 0.6391819999999997 0.13838099999999998 0.611323 1.0000\n F F6 1.0 0.28965599999999997 0.464618 0.637558 1.0000\n F F7 1.0 0.138381 0.639182 0.111323 1.0000\n F F8 1.0 0.4646179999999998 0.289656 0.137558 1.0000\n Tc Tc1 1.0 0.5551982799999996 0.30647603999999995 0.27507615999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "560859e9-ba1c-455a-afc7-7d168798fc06", "mp_id": "mp-1931800", "action_prompt": "Insert a Ra atom in the line between atoms at indices 3 and 16, and the inserted atom must be 5.44 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn13Si2Sb2O28\n_chemical_formula_sum \"Mn13 Si2 Sb2 O28\"\n_cell_length_a 5.58741782\n_cell_length_b 8.845506150000002\n_cell_length_c 11.7537536\n_cell_angle_alpha 87.52253614\n_cell_angle_beta 76.10954976\n_cell_angle_gamma 79.00803492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.958837 0.630553 0.683566 1.0000\n Mn Mn2 1.0 0.649007 0.35353 0.148469 1.0000\n Mn Mn3 1.0 0.3572570000000002 0.36567799999999995 0.683328 1.0000\n Mn Mn4 1.0 0.035704 0.3682 0.319083 1.0000\n Mn Mn5 1.0 0.35552100000000003 0.645552 0.850679 1.0000\n Mn Mn6 1.0 0.28599300000000016 0.9981469999999999 0.42845600000000006 1.0000\n Mn Mn7 1.0 0.2038930000000001 0.6436119999999996 0.148968 1.0000\n Mn Mn8 1.0 0.0010080000000000323 0.9994509999999999 0.000901 1.0000\n Mn Mn9 1.0 0.423905 0.000957 0.148648 1.0000\n Mn Mn10 1.0 0.7942530000000002 0.3536599999999998 0.853712 1.0000\n Mn Mn11 1.0 0.636151 0.632558 0.314989 1.0000\n Mn Mn12 1.0 0.578483 0.9987719999999999 0.85158 1.0000\n Mn Mn13 1.0 0.714011 0.0006609999999999999 0.571306 1.0000\n Si Si1 1.0 0.233598 0.317192 0.000429 1.0000\n Si Si2 1.0 0.7711420000000002 0.6824319999999998 0.00049 1.0000\n Sb Sb1 1.0 0.853596 0.999828 0.292273 1.0000\n Sb Sb2 1.0 0.148739 0.997494 0.708294 1.0000\n O O1 1.0 0.703624 0.406751 0.300265 1.0000\n O O2 1.0 0.19167100000000006 0.359484 0.4267699999999999 1.0000\n O O3 1.0 0.936219 0.3487569999999998 0.0009370000000000001 1.0000\n O O4 1.0 0.317517 0.12644199999999994 0.000588 1.0000\n O O5 1.0 0.820531 0.639129 0.5703 1.0000\n O O6 1.0 0.290831 0.5905059999999999 0.7008 1.0000\n O O7 1.0 0.0023880000000000047 0.098588 0.577648 1.0000\n O O8 1.0 0.008045999999999904 0.897559 0.41962600000000005 1.0000\n O O9 1.0 0.6871790000000001 0.8725699999999997 0.000224 1.0000\n O O10 1.0 0.11854500000000011 0.8839029999999997 0.160256 1.0000\n O O11 1.0 0.2853100000000001 0.385975 0.119989 1.0000\n O O12 1.0 0.984943 0.593049 0.298786 1.0000\n O O13 1.0 0.43029799999999996 0.8955229999999996 0.580524 1.0000\n O O14 1.0 0.7226310000000001 0.11386699999999995 0.159406 1.0000\n O O15 1.0 0.6000189999999999 0.615179 0.12134199999999999 1.0000\n O O16 1.0 0.06941599999999999 0.649724 0.998963 1.0000\n O O17 1.0 0.28405500000000006 0.8857389999999997 0.841544 1.0000\n O O18 1.0 0.880208 0.11367799999999996 0.8397499999999999 1.0000\n O O19 1.0 0.575205 0.099634 0.422892 1.0000\n O O20 1.0 0.11435600000000005 0.13693199999999991 0.289195 1.0000\n O O21 1.0 0.88407 0.8620929999999998 0.711194 1.0000\n O O22 1.0 0.40236799999999995 0.384183 0.8793850000000001 1.0000\n O O23 1.0 0.406617 0.134861 0.710859 1.0000\n O O24 1.0 0.6107870000000001 0.35462599999999983 0.569675 1.0000\n O O25 1.0 0.72 0.6133209999999998 0.880932 1.0000\n O O26 1.0 0.585755 0.866499 0.289794 1.0000\n O O27 1.0 0.006392999999999984 0.405539 0.703388 1.0000\n O O28 1.0 0.38094800000000006 0.641539 0.427305 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn13Si2Sb2O28Ra\n_chemical_formula_sum \"Mn13 Si2 Sb2 O28 Ra1\"\n_cell_length_a 5.58741782\n_cell_length_b 8.845506150000002\n_cell_length_c 11.7537536\n_cell_angle_alpha 87.52253614\n_cell_angle_beta 76.10954976\n_cell_angle_gamma 79.00803492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.958837 0.630553 0.683566 1.0000\n Mn Mn2 1.0 0.649007 0.35353 0.148469 1.0000\n Mn Mn3 1.0 0.3572570000000002 0.36567799999999995 0.683328 1.0000\n Mn Mn4 1.0 0.035704 0.3682 0.319083 1.0000\n Mn Mn5 1.0 0.35552100000000003 0.645552 0.850679 1.0000\n Mn Mn6 1.0 0.28599300000000016 0.9981469999999999 0.42845600000000006 1.0000\n Mn Mn7 1.0 0.2038930000000001 0.6436119999999996 0.148968 1.0000\n Mn Mn8 1.0 0.0010080000000000323 0.9994509999999999 0.000901 1.0000\n Mn Mn9 1.0 0.423905 0.000957 0.148648 1.0000\n Mn Mn10 1.0 0.7942530000000002 0.3536599999999998 0.853712 1.0000\n Mn Mn11 1.0 0.636151 0.632558 0.314989 1.0000\n Mn Mn12 1.0 0.578483 0.9987719999999999 0.85158 1.0000\n Mn Mn13 1.0 0.714011 0.0006609999999999999 0.571306 1.0000\n Si Si1 1.0 0.233598 0.317192 0.000429 1.0000\n Si Si2 1.0 0.7711420000000002 0.6824319999999998 0.00049 1.0000\n Sb Sb1 1.0 0.853596 0.999828 0.292273 1.0000\n Sb Sb2 1.0 0.148739 0.997494 0.708294 1.0000\n O O1 1.0 0.703624 0.406751 0.300265 1.0000\n O O2 1.0 0.19167100000000006 0.359484 0.4267699999999999 1.0000\n O O3 1.0 0.936219 0.3487569999999998 0.0009370000000000001 1.0000\n O O4 1.0 0.317517 0.12644199999999994 0.000588 1.0000\n O O5 1.0 0.820531 0.639129 0.5703 1.0000\n O O6 1.0 0.290831 0.5905059999999999 0.7008 1.0000\n O O7 1.0 0.0023880000000000047 0.098588 0.577648 1.0000\n O O8 1.0 0.008045999999999904 0.897559 0.41962600000000005 1.0000\n O O9 1.0 0.6871790000000001 0.8725699999999997 0.000224 1.0000\n O O10 1.0 0.11854500000000011 0.8839029999999997 0.160256 1.0000\n O O11 1.0 0.2853100000000001 0.385975 0.119989 1.0000\n O O12 1.0 0.984943 0.593049 0.298786 1.0000\n O O13 1.0 0.43029799999999996 0.8955229999999996 0.580524 1.0000\n O O14 1.0 0.7226310000000001 0.11386699999999995 0.159406 1.0000\n O O15 1.0 0.6000189999999999 0.615179 0.12134199999999999 1.0000\n O O16 1.0 0.06941599999999999 0.649724 0.998963 1.0000\n O O17 1.0 0.28405500000000006 0.8857389999999997 0.841544 1.0000\n O O18 1.0 0.880208 0.11367799999999996 0.8397499999999999 1.0000\n O O19 1.0 0.575205 0.099634 0.422892 1.0000\n O O20 1.0 0.11435600000000005 0.13693199999999991 0.289195 1.0000\n O O21 1.0 0.88407 0.8620929999999998 0.711194 1.0000\n O O22 1.0 0.40236799999999995 0.384183 0.8793850000000001 1.0000\n O O23 1.0 0.406617 0.134861 0.710859 1.0000\n O O24 1.0 0.6107870000000001 0.35462599999999983 0.569675 1.0000\n O O25 1.0 0.72 0.6133209999999998 0.880932 1.0000\n O O26 1.0 0.585755 0.866499 0.289794 1.0000\n O O27 1.0 0.006392999999999984 0.405539 0.703388 1.0000\n O O28 1.0 0.38094800000000006 0.641539 0.427305 1.0000\n Ra Ra1 1.0 0.1169761649999999 0.8206623860000001 0.5989257090000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f4dbe4ff-cd31-4471-9142-ceeb1445baf9", "mp_id": "mp-770874", "action_prompt": "Insert a Bh atom in the line between atoms at indices 0 and 22, and the inserted atom must be 6.22 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Co4P2C8O32Bh\n_chemical_formula_sum \"Na12 Co4 P2 C8 O32 Bh1\"\n_cell_length_a 9.86786888\n_cell_length_b 9.86786888\n_cell_length_c 9.86786888\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.20862600000000003 0.208626 0.791374 1.0000\n Na Na2 1.0 0.7913740000000001 0.208626 0.208626 1.0000\n Na Na3 1.0 0.7913740000000001 0.208626 0.791374 1.0000\n Na Na4 1.0 0.20862599999999987 0.7913740000000002 0.208626 1.0000\n Na Na5 1.0 0.45862599999999987 0.45862600000000014 0.041374 1.0000\n Na Na6 1.0 0.041374000000000064 0.458626 0.458626 1.0000\n Na Na7 1.0 0.2086259999999998 0.7913740000000004 0.791374 1.0000\n Na Na8 1.0 0.7913740000000002 0.7913740000000002 0.208626 1.0000\n Na Na9 1.0 0.458626 0.04137400000000001 0.458626 1.0000\n Na Na10 1.0 0.041373999999999925 0.45862600000000014 0.041374 1.0000\n Na Na11 1.0 0.041373999999999994 0.04137400000000001 0.458626 1.0000\n Na Na12 1.0 0.458626 0.041374 0.041374 1.0000\n Co Co1 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n Co Co2 1.0 0.6250000000000001 0.625 0.125 1.0000\n Co Co3 1.0 0.12499999999999992 0.625 0.625 1.0000\n Co Co4 1.0 0.6250000000000001 0.625 0.625 1.0000\n P P1 1.0 0.25 0.25 0.25 1.0000\n P P2 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.40930599999999995 0.40930599999999995 0.40930600000000017 1.0000\n C C2 1.0 0.772083 0.40930599999999995 0.40930600000000017 1.0000\n C C3 1.0 0.4093060000000001 0.40930599999999995 0.772083 1.0000\n C C4 1.0 0.40930600000000006 0.772083 0.40930600000000017 1.0000\n C C5 1.0 0.840694 0.47791699999999987 0.8406940000000004 1.0000\n C C6 1.0 0.840694 0.8406939999999999 0.477917 1.0000\n C C7 1.0 0.47791700000000004 0.8406939999999999 0.8406940000000004 1.0000\n C C8 1.0 0.840694 0.8406939999999999 0.8406940000000004 1.0000\n O O1 1.0 0.18545100000000003 0.185451 0.1854510000000001 1.0000\n O O2 1.0 0.443648 0.185451 0.1854510000000001 1.0000\n O O3 1.0 0.18545100000000003 0.185451 0.443648 1.0000\n O O4 1.0 0.185451 0.443648 0.1854510000000001 1.0000\n O O5 1.0 0.43386 0.265999 0.525428 1.0000\n O O6 1.0 0.525428 0.4338600000000001 0.2659990000000001 1.0000\n O O7 1.0 0.7747130000000002 0.265999 0.43386 1.0000\n O O8 1.0 0.26599900000000004 0.525428 0.43386 1.0000\n O O9 1.0 0.525428 0.265999 0.774713 1.0000\n O O10 1.0 0.26599900000000004 0.4338600000000001 0.774713 1.0000\n O O11 1.0 0.774713 0.525428 0.2659990000000001 1.0000\n O O12 1.0 0.7747130000000002 0.4338600000000002 0.525428 1.0000\n O O13 1.0 0.43386 0.774713 0.2659990000000001 1.0000\n O O14 1.0 0.43386000000000047 0.525428 0.774713 1.0000\n O O15 1.0 0.265999 0.7747129999999999 0.525428 1.0000\n O O16 1.0 0.724572 0.4752870000000002 0.81614 1.0000\n O O17 1.0 0.5254280000000001 0.774713 0.43386 1.0000\n O O18 1.0 0.9840010000000003 0.47528700000000007 0.724572 1.0000\n O O19 1.0 0.8161400000000001 0.724572 0.475287 1.0000\n O O20 1.0 0.8161400000000001 0.47528699999999996 0.9840010000000003 1.0000\n O O21 1.0 0.4752870000000001 0.81614 0.724572 1.0000\n O O22 1.0 0.4752870000000002 0.7245719999999998 0.9840010000000003 1.0000\n O O23 1.0 0.984001 0.81614 0.475287 1.0000\n O O24 1.0 0.724572 0.9840009999999999 0.475287 1.0000\n O O25 1.0 0.984001000000001 0.724572 0.81614 1.0000\n O O26 1.0 0.47528699999999996 0.9840009999999999 0.81614 1.0000\n O O27 1.0 0.724572 0.8161399999999998 0.9840010000000003 1.0000\n O O28 1.0 0.8161400000000001 0.9840009999999999 0.724572 1.0000\n O O29 1.0 0.06454899999999979 0.8063520000000003 0.06454900000000004 1.0000\n O O30 1.0 0.06454899999999997 0.06454900000000001 0.806352 1.0000\n O O31 1.0 0.8063519999999998 0.06454899999999998 0.06454900000000004 1.0000\n O O32 1.0 0.06454900000000001 0.06454899999999998 0.06454900000000004 1.0000\n Bh Bh1 1.0 0.6883656120000002 0.4130178689999999 0.8288078800000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cce5b5bf-83ee-4a3d-afeb-8d05a942dbb4", "mp_id": "mp-766445", "action_prompt": "Insert a Dy atom in the line between atoms at indices 25 and 11, and the inserted atom must be 1.68 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Co4O16\n_chemical_formula_sum \"Mn8 Co4 O16\"\n_cell_length_a 6.164401\n_cell_length_b 6.1974534\n_cell_length_c 8.270759199999999\n_cell_angle_alpha 89.91114268\n_cell_angle_beta 89.58925047\n_cell_angle_gamma 83.98382736\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001049 0.005592 0.004108000000000001 1.0000\n Mn Mn2 1.0 0.49449 0.250683 0.8771190000000002 1.0000\n Mn Mn3 1.0 0.008177000000000004 0.256413 0.375662 1.0000\n Mn Mn4 1.0 0.494444 0.744457 0.87445 1.0000\n Mn Mn5 1.0 0.748555 0.000789 0.623079 1.0000\n Mn Mn6 1.0 0.0038260000000000034 0.748898 0.3735070000000001 1.0000\n Mn Mn7 1.0 0.748764 0.501524 0.126638 1.0000\n Mn Mn8 1.0 0.2515160000000001 0.999258 0.622901 1.0000\n Co Co1 1.0 0.0014280000000000007 0.501323 0.751468 1.0000\n Co Co2 1.0 0.49874799999999997 0.498556 0.4984390000000001 1.0000\n Co Co3 1.0 0.250674 0.499496 0.126675 1.0000\n Co Co4 1.0 0.498556 0.995682 0.24672500000000003 1.0000\n O O1 1.0 0.008234999999999994 0.234129 0.6138850000000003 1.0000\n O O2 1.0 0.2707119999999999 0.990665 0.8591580000000001 1.0000\n O O3 1.0 0.733373 0.5094 0.890456 1.0000\n O O4 1.0 0.767114 0.992026 0.381645 1.0000\n O O5 1.0 0.263416 0.491687 0.8908720000000003 1.0000\n O O6 1.0 0.507697 0.235151 0.636452 1.0000\n O O7 1.0 0.726575 0.006856 0.863163 1.0000\n O O8 1.0 0.7666120000000001 0.490088 0.36231500000000016 1.0000\n O O9 1.0 0.49307199999999995 0.7638010000000001 0.6346100000000001 1.0000\n O O10 1.0 0.007904000000000008 0.727533 0.139159 1.0000\n O O11 1.0 0.9907139999999999 0.76695 0.612699 1.0000\n O O12 1.0 0.492915 0.265088 0.114231 1.0000\n O O13 1.0 0.237047 0.508723 0.361676 1.0000\n O O14 1.0 0.023111 0.292078 0.136393 1.0000\n O O15 1.0 0.23360899999999998 0.009031000000000003 0.385808 1.0000\n O O16 1.0 0.47766499999999995 0.714126 0.11671000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Co4O16Dy\n_chemical_formula_sum \"Mn8 Co4 O16 Dy1\"\n_cell_length_a 6.164401\n_cell_length_b 6.1974534\n_cell_length_c 8.270759199999999\n_cell_angle_alpha 89.91114268\n_cell_angle_beta 89.58925047\n_cell_angle_gamma 83.98382736\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.001049 0.005592 0.004108000000000001 1.0000\n Mn Mn2 1.0 0.49449 0.250683 0.8771190000000002 1.0000\n Mn Mn3 1.0 0.008177000000000004 0.256413 0.375662 1.0000\n Mn Mn4 1.0 0.494444 0.744457 0.87445 1.0000\n Mn Mn5 1.0 0.748555 0.000789 0.623079 1.0000\n Mn Mn6 1.0 0.0038260000000000034 0.748898 0.3735070000000001 1.0000\n Mn Mn7 1.0 0.748764 0.501524 0.126638 1.0000\n Mn Mn8 1.0 0.2515160000000001 0.999258 0.622901 1.0000\n Co Co1 1.0 0.0014280000000000007 0.501323 0.751468 1.0000\n Co Co2 1.0 0.49874799999999997 0.498556 0.4984390000000001 1.0000\n Co Co3 1.0 0.250674 0.499496 0.126675 1.0000\n Co Co4 1.0 0.498556 0.995682 0.24672500000000003 1.0000\n O O1 1.0 0.008234999999999994 0.234129 0.6138850000000003 1.0000\n O O2 1.0 0.2707119999999999 0.990665 0.8591580000000001 1.0000\n O O3 1.0 0.733373 0.5094 0.890456 1.0000\n O O4 1.0 0.767114 0.992026 0.381645 1.0000\n O O5 1.0 0.263416 0.491687 0.8908720000000003 1.0000\n O O6 1.0 0.507697 0.235151 0.636452 1.0000\n O O7 1.0 0.726575 0.006856 0.863163 1.0000\n O O8 1.0 0.7666120000000001 0.490088 0.36231500000000016 1.0000\n O O9 1.0 0.49307199999999995 0.7638010000000001 0.6346100000000001 1.0000\n O O10 1.0 0.007904000000000008 0.727533 0.139159 1.0000\n O O11 1.0 0.9907139999999999 0.76695 0.612699 1.0000\n O O12 1.0 0.492915 0.265088 0.114231 1.0000\n O O13 1.0 0.237047 0.508723 0.361676 1.0000\n O O14 1.0 0.023111 0.292078 0.136393 1.0000\n O O15 1.0 0.23360899999999998 0.009031000000000003 0.385808 1.0000\n O O16 1.0 0.47766499999999995 0.714126 0.11671000000000004 1.0000\n Dy Dy1 1.0 0.16621994499999995 0.503862804 0.16960293199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "67ff8d64-15de-4d99-b4b0-b6e192c34ce8", "mp_id": "mp-695305", "action_prompt": "Insert a Co atom in the line between atoms at indices 68 and 36, and the inserted atom must be 5.07 angstrom from atom at 68 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8C8S8O24F24\n_chemical_formula_sum \"Na8 C8 S8 O24 F24\"\n_cell_length_a 10.220978\n_cell_length_b 11.03350717\n_cell_length_c 11.33079768\n_cell_angle_alpha 101.24554006\n_cell_angle_beta 105.05376919\n_cell_angle_gamma 110.72370447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.268034 0.83819 0.538064 1.0000\n Na Na2 1.0 0.34549 0.367361 0.528714 1.0000\n Na Na3 1.0 0.255232 0.005486000000000004 0.321198 1.0000\n Na Na4 1.0 0.745647 0.999339 0.686785 1.0000\n Na Na5 1.0 0.652631 0.627559 0.473524 1.0000\n Na Na6 1.0 0.9271709999999999 0.9618579999999998 0.474154 1.0000\n Na Na7 1.0 0.7315499999999999 0.167532 0.46528 1.0000\n Na Na8 1.0 0.0006929999999999936 0.49960199999999994 0.501031 1.0000\n C C1 1.0 0.05500299999999994 0.849997 0.852701 1.0000\n C C2 1.0 0.105606 0.366838 0.860858 1.0000\n C C3 1.0 0.5169509999999999 0.7285599999999999 0.8416769999999999 1.0000\n C C4 1.0 0.486183 0.816952 0.182684 1.0000\n C C5 1.0 0.5138469999999998 0.1831039999999999 0.8168689999999998 1.0000\n C C6 1.0 0.482824 0.27131 0.157917 1.0000\n C C7 1.0 0.894036 0.631629 0.138027 1.0000\n C C8 1.0 0.9449709999999999 0.151179 0.146641 1.0000\n S S1 1.0 0.05599899999999997 0.287109 0.683526 1.0000\n S S2 1.0 0.023445999999999984 0.201975 0.327151 1.0000\n S S3 1.0 0.444439 0.6963499999999998 0.66324 1.0000\n S S4 1.0 0.492962 0.817151 0.34975199999999995 1.0000\n S S5 1.0 0.50882 0.18286999999999992 0.650107 1.0000\n S S6 1.0 0.554975 0.303469 0.336191 1.0000\n S S7 1.0 0.976448 0.798968 0.671816 1.0000\n S S8 1.0 0.946086 0.711925 0.31573 1.0000\n O O1 1.0 0.09780299999999996 0.87985 0.635486 1.0000\n O O2 1.0 0.03508599999999997 0.8582269999999999 0.339042 1.0000\n O O3 1.0 0.036115999999999995 0.646887 0.374926 1.0000\n O O4 1.0 0.07297899999999996 0.34950599999999993 0.37350099999999997 1.0000\n O O5 1.0 0.281113 0.6383 0.6215219999999999 1.0000\n O O6 1.0 0.196177 0.3188 0.661669 1.0000\n O O7 1.0 0.375731 0.8588110000000001 0.36467 1.0000\n O O8 1.0 0.147474 0.161478 0.353661 1.0000\n O O9 1.0 0.50891 0.8330119999999999 0.650754 1.0000\n O O10 1.0 0.5043649999999998 0.6041799999999998 0.612943 1.0000\n O O11 1.0 0.46541499999999997 0.678656 0.349588 1.0000\n O O12 1.0 0.3579629999999999 0.07985999999999994 0.5655569999999999 1.0000\n O O13 1.0 0.6464069999999998 0.919906 0.433 1.0000\n O O14 1.0 0.537081 0.32168500000000005 0.650712 1.0000\n O O15 1.0 0.49373399999999995 0.39447999999999994 0.38633699999999993 1.0000\n O O16 1.0 0.4916479999999999 0.166604 0.348531 1.0000\n O O17 1.0 0.8498709999999999 0.8377209999999999 0.643777 1.0000\n O O18 1.0 0.628627 0.143014 0.637735 1.0000\n O O19 1.0 0.807822 0.6863589999999999 0.34124199999999993 1.0000\n O O20 1.0 0.718382 0.362963 0.378443 1.0000\n O O21 1.0 0.927619 0.651586 0.626794 1.0000\n O O22 1.0 0.963661 0.350437 0.623908 1.0000\n O O23 1.0 0.9669349999999999 0.14037400000000005 0.659531 1.0000\n O O24 1.0 0.8983119999999999 0.121652 0.360839 1.0000\n F F1 1.0 0.08519599999999984 0.9826739999999998 0.9052709999999999 1.0000\n F F2 1.0 0.18290299999999987 0.8344019999999999 0.8924259999999999 1.0000\n F F3 1.0 0.020362000000000012 0.671639 0.10897999999999998 1.0000\n F F4 1.0 0.168494 0.50408 0.892857 1.0000\n F F5 1.0 0.20154799999999992 0.32773399999999997 0.9317989999999999 1.0000\n F F6 1.0 0.044766999999999973 0.22801000000000002 0.10279599999999998 1.0000\n F F7 1.0 0.4624299999999999 0.807027 0.9013339999999999 1.0000\n F F8 1.0 0.478633 0.610593 0.86967 1.0000\n F F9 1.0 0.350576 0.725434 0.09647299999999999 1.0000\n F F10 1.0 0.4076779999999999 0.21628999999999998 0.8441509999999999 1.0000\n F F11 1.0 0.5088959999999999 0.9421749999999999 0.17028899999999997 1.0000\n F F12 1.0 0.668635 0.796809 0.887567 1.0000\n F F13 1.0 0.331289 0.203278 0.11201199999999999 1.0000\n F F14 1.0 0.4909549999999999 0.05761000000000002 0.829393 1.0000\n F F15 1.0 0.592836 0.783894 0.155589 1.0000\n F F16 1.0 0.649685 0.2742959999999999 0.9035609999999997 1.0000\n F F17 1.0 0.521561 0.38954600000000006 0.130242 1.0000\n F F18 1.0 0.537563 0.19295699999999996 0.09850299999999998 1.0000\n F F19 1.0 0.9550949999999999 0.7722819999999999 0.8959619999999999 1.0000\n F F20 1.0 0.798416 0.672059 0.068647 1.0000\n F F21 1.0 0.830803 0.49462199999999995 0.10580499999999998 1.0000\n F F22 1.0 0.978994 0.326975 0.889698 1.0000\n F F23 1.0 0.8168909999999999 0.166285 0.106041 1.0000\n F F24 1.0 0.914918 0.01812399999999999 0.094947 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8C8S8O24F24Co\n_chemical_formula_sum \"Na8 C8 S8 O24 F24 Co1\"\n_cell_length_a 10.220978\n_cell_length_b 11.03350717\n_cell_length_c 11.33079768\n_cell_angle_alpha 101.24554006\n_cell_angle_beta 105.05376919\n_cell_angle_gamma 110.72370447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.268034 0.83819 0.538064 1.0000\n Na Na2 1.0 0.34549 0.367361 0.528714 1.0000\n Na Na3 1.0 0.255232 0.005486000000000004 0.321198 1.0000\n Na Na4 1.0 0.745647 0.999339 0.686785 1.0000\n Na Na5 1.0 0.652631 0.627559 0.473524 1.0000\n Na Na6 1.0 0.9271709999999999 0.9618579999999998 0.474154 1.0000\n Na Na7 1.0 0.7315499999999999 0.167532 0.46528 1.0000\n Na Na8 1.0 0.0006929999999999936 0.49960199999999994 0.501031 1.0000\n C C1 1.0 0.05500299999999994 0.849997 0.852701 1.0000\n C C2 1.0 0.105606 0.366838 0.860858 1.0000\n C C3 1.0 0.5169509999999999 0.7285599999999999 0.8416769999999999 1.0000\n C C4 1.0 0.486183 0.816952 0.182684 1.0000\n C C5 1.0 0.5138469999999998 0.1831039999999999 0.8168689999999998 1.0000\n C C6 1.0 0.482824 0.27131 0.157917 1.0000\n C C7 1.0 0.894036 0.631629 0.138027 1.0000\n C C8 1.0 0.9449709999999999 0.151179 0.146641 1.0000\n S S1 1.0 0.05599899999999997 0.287109 0.683526 1.0000\n S S2 1.0 0.023445999999999984 0.201975 0.327151 1.0000\n S S3 1.0 0.444439 0.6963499999999998 0.66324 1.0000\n S S4 1.0 0.492962 0.817151 0.34975199999999995 1.0000\n S S5 1.0 0.50882 0.18286999999999992 0.650107 1.0000\n S S6 1.0 0.554975 0.303469 0.336191 1.0000\n S S7 1.0 0.976448 0.798968 0.671816 1.0000\n S S8 1.0 0.946086 0.711925 0.31573 1.0000\n O O1 1.0 0.09780299999999996 0.87985 0.635486 1.0000\n O O2 1.0 0.03508599999999997 0.8582269999999999 0.339042 1.0000\n O O3 1.0 0.036115999999999995 0.646887 0.374926 1.0000\n O O4 1.0 0.07297899999999996 0.34950599999999993 0.37350099999999997 1.0000\n O O5 1.0 0.281113 0.6383 0.6215219999999999 1.0000\n O O6 1.0 0.196177 0.3188 0.661669 1.0000\n O O7 1.0 0.375731 0.8588110000000001 0.36467 1.0000\n O O8 1.0 0.147474 0.161478 0.353661 1.0000\n O O9 1.0 0.50891 0.8330119999999999 0.650754 1.0000\n O O10 1.0 0.5043649999999998 0.6041799999999998 0.612943 1.0000\n O O11 1.0 0.46541499999999997 0.678656 0.349588 1.0000\n O O12 1.0 0.3579629999999999 0.07985999999999994 0.5655569999999999 1.0000\n O O13 1.0 0.6464069999999998 0.919906 0.433 1.0000\n O O14 1.0 0.537081 0.32168500000000005 0.650712 1.0000\n O O15 1.0 0.49373399999999995 0.39447999999999994 0.38633699999999993 1.0000\n O O16 1.0 0.4916479999999999 0.166604 0.348531 1.0000\n O O17 1.0 0.8498709999999999 0.8377209999999999 0.643777 1.0000\n O O18 1.0 0.628627 0.143014 0.637735 1.0000\n O O19 1.0 0.807822 0.6863589999999999 0.34124199999999993 1.0000\n O O20 1.0 0.718382 0.362963 0.378443 1.0000\n O O21 1.0 0.927619 0.651586 0.626794 1.0000\n O O22 1.0 0.963661 0.350437 0.623908 1.0000\n O O23 1.0 0.9669349999999999 0.14037400000000005 0.659531 1.0000\n O O24 1.0 0.8983119999999999 0.121652 0.360839 1.0000\n F F1 1.0 0.08519599999999984 0.9826739999999998 0.9052709999999999 1.0000\n F F2 1.0 0.18290299999999987 0.8344019999999999 0.8924259999999999 1.0000\n F F3 1.0 0.020362000000000012 0.671639 0.10897999999999998 1.0000\n F F4 1.0 0.168494 0.50408 0.892857 1.0000\n F F5 1.0 0.20154799999999992 0.32773399999999997 0.9317989999999999 1.0000\n F F6 1.0 0.044766999999999973 0.22801000000000002 0.10279599999999998 1.0000\n F F7 1.0 0.4624299999999999 0.807027 0.9013339999999999 1.0000\n F F8 1.0 0.478633 0.610593 0.86967 1.0000\n F F9 1.0 0.350576 0.725434 0.09647299999999999 1.0000\n F F10 1.0 0.4076779999999999 0.21628999999999998 0.8441509999999999 1.0000\n F F11 1.0 0.5088959999999999 0.9421749999999999 0.17028899999999997 1.0000\n F F12 1.0 0.668635 0.796809 0.887567 1.0000\n F F13 1.0 0.331289 0.203278 0.11201199999999999 1.0000\n F F14 1.0 0.4909549999999999 0.05761000000000002 0.829393 1.0000\n F F15 1.0 0.592836 0.783894 0.155589 1.0000\n F F16 1.0 0.649685 0.2742959999999999 0.9035609999999997 1.0000\n F F17 1.0 0.521561 0.38954600000000006 0.130242 1.0000\n F F18 1.0 0.537563 0.19295699999999996 0.09850299999999998 1.0000\n F F19 1.0 0.9550949999999999 0.7722819999999999 0.8959619999999999 1.0000\n F F20 1.0 0.798416 0.672059 0.068647 1.0000\n F F21 1.0 0.830803 0.49462199999999995 0.10580499999999998 1.0000\n F F22 1.0 0.978994 0.326975 0.889698 1.0000\n F F23 1.0 0.8168909999999999 0.166285 0.106041 1.0000\n F F24 1.0 0.914918 0.01812399999999999 0.094947 1.0000\n Co Co1 1.0 0.6871585159999999 0.8259182360000001 0.36068990500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "de97a707-01bc-4ab9-8020-c89cee6c94f6", "mp_id": "mp-989647", "action_prompt": "Insert a Re atom in the line between atoms at indices 4 and 7, and the inserted atom must be 1.99 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Re4N12\n_chemical_formula_sum \"Y4 Re4 N12\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Re4N12Re\n_chemical_formula_sum \"Y4 Re5 N12\"\n_cell_length_a 5.3829449\n_cell_length_b 5.59557393\n_cell_length_c 7.68551211\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.4881520100000001 0.43956486 0.25 1.0000\n Y Y2 1.0 0.011847990000000001 0.93956486 0.25 1.0000\n Y Y3 1.0 0.51184799 0.56043514 0.75 1.0000\n Y Y4 1.0 0.9881520100000002 0.060435140000000005 0.75 1.0000\n Re Re1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Re Re2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Re Re3 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Re Re4 1.0 0.49999999999999994 0.0 0.0 1.0000\n N N1 1.0 0.69971258 0.29735802 0.54388959 1.0000\n N N2 1.0 0.30028742 0.7026419800000001 0.04388959 1.0000\n N N3 1.0 0.19971258000000003 0.20264198 0.04388959 1.0000\n N N4 1.0 0.41792732 0.98236841 0.75 1.0000\n N N5 1.0 0.9179273200000001 0.51763159 0.25 1.0000\n N N6 1.0 0.30028742 0.7026419800000001 0.45611041 1.0000\n N N7 1.0 0.8002874200000002 0.7973580200000001 0.95611041 1.0000\n N N8 1.0 0.69971258 0.29735802 0.95611041 1.0000\n N N9 1.0 0.8002874200000002 0.7973580200000001 0.54388959 1.0000\n N N10 1.0 0.08207268 0.4823684100000001 0.75 1.0000\n N N11 1.0 0.19971258000000003 0.20264198 0.45611041 1.0000\n N N12 1.0 0.5820726800000001 0.01763159 0.25 1.0000\n Re Re5 1.0 0.49999999999999994 0.0 0.24099999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0662ce0-59f2-4ab4-97ea-5ed980cb74bb", "mp_id": "mp-27382", "action_prompt": "Insert a Hs atom in the line between atoms at indices 11 and 54, and the inserted atom must be 0.74 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Tl8F40\n_chemical_formula_sum \"U8 Tl8 F40\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Tl8F40Hs\n_chemical_formula_sum \"U8 Tl8 F40 Hs1\"\n_cell_length_a 13.7278367\n_cell_length_b 8.20459056\n_cell_length_c 8.2607243\n_cell_angle_alpha 78.05179443\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25408859 0.012877419999999995 0.90732626 1.0000\n U U2 1.0 0.75408859 0.9871225800000001 0.5926737400000003 1.0000\n U U3 1.0 0.74591141 0.9871225800000001 0.09267374 1.0000\n U U4 1.0 0.24591141 0.01287742000000001 0.40732626 1.0000\n U U5 1.0 0.24714931 0.44324625 0.53876159 1.0000\n U U6 1.0 0.74714931 0.55675375 0.96123841 1.0000\n U U7 1.0 0.75285069 0.55675375 0.46123841 1.0000\n U U8 1.0 0.25285069 0.44324625 0.03876159 1.0000\n Tl Tl1 1.0 0.51907431 0.23198725 0.7811205 1.0000\n Tl Tl2 1.0 0.01907431 0.7680127500000001 0.7188795 1.0000\n Tl Tl3 1.0 0.48092569 0.7680127500000001 0.2188795000000001 1.0000\n Tl Tl4 1.0 0.9809256900000003 0.23198725 0.2811205 1.0000\n Tl Tl5 1.0 0.9848371400000002 0.2783926 0.80814896 1.0000\n Tl Tl6 1.0 0.48483714 0.7216074000000001 0.6918510400000003 1.0000\n Tl Tl7 1.0 0.015162860000000002 0.7216074000000001 0.19185104 1.0000\n Tl Tl8 1.0 0.51516286 0.2783926 0.30814896 1.0000\n F F1 1.0 0.9026626400000003 0.01698268 0.06544461 1.0000\n F F2 1.0 0.40266264 0.9830173200000001 0.43455539 1.0000\n F F3 1.0 0.09733736 0.9830173200000001 0.93455539 1.0000\n F F4 1.0 0.5973373600000003 0.016982679999999993 0.56544461 1.0000\n F F5 1.0 0.89750242 0.4725345899999999 0.41717873000000016 1.0000\n F F6 1.0 0.39750242 0.52746541 0.08282127 1.0000\n F F7 1.0 0.10249758 0.52746541 0.5828212700000001 1.0000\n F F8 1.0 0.60249758 0.4725345899999999 0.91717873 1.0000\n F F9 1.0 0.5964614400000002 0.06956114 0.11329600000000004 1.0000\n F F10 1.0 0.09646144 0.9304388599999999 0.386704 1.0000\n F F11 1.0 0.40353856000000005 0.93043886 0.886704 1.0000\n F F12 1.0 0.9035385600000002 0.06956114 0.613296 1.0000\n F F13 1.0 0.3095525000000001 0.2876214399999999 0.3122950500000002 1.0000\n F F14 1.0 0.8095525 0.71237856 0.18770495 1.0000\n F F15 1.0 0.6904475 0.71237856 0.68770495 1.0000\n F F16 1.0 0.19044750000000002 0.28762143999999995 0.8122950500000004 1.0000\n F F17 1.0 0.8055638500000001 0.46920683999999996 0.73140755 1.0000\n F F18 1.0 0.30556385 0.53079316 0.7685924500000001 1.0000\n F F19 1.0 0.19443615000000006 0.53079316 0.26859245000000015 1.0000\n F F20 1.0 0.69443615 0.46920683999999996 0.23140755000000007 1.0000\n F F21 1.0 0.7050709 0.08469252000000001 0.82063668 1.0000\n F F22 1.0 0.2050709 0.91530748 0.67936332 1.0000\n F F23 1.0 0.2949291 0.91530748 0.17936332000000008 1.0000\n F F24 1.0 0.7949291000000002 0.08469251999999998 0.32063668 1.0000\n F F25 1.0 0.73642484 0.27212855 0.52772009 1.0000\n F F26 1.0 0.23642484000000005 0.72787145 0.9722799100000004 1.0000\n F F27 1.0 0.26357516 0.72787145 0.4722799100000002 1.0000\n F F28 1.0 0.76357516 0.27212855 0.02772009000000001 1.0000\n F F29 1.0 0.35212763 0.22453603 0.981819 1.0000\n F F30 1.0 0.8521276300000001 0.77546397 0.5181810000000003 1.0000\n F F31 1.0 0.64787237 0.77546397 0.018181 1.0000\n F F32 1.0 0.14787237000000006 0.22453603000000003 0.481819 1.0000\n F F33 1.0 0.4013125900000001 0.47863375999999996 0.4914478700000002 1.0000\n F F34 1.0 0.9013125900000003 0.52136624 0.00855213 1.0000\n F F35 1.0 0.5986874100000003 0.5213662399999999 0.5085521300000003 1.0000\n F F36 1.0 0.09868741000000002 0.47863375999999996 0.99144787 1.0000\n F F37 1.0 0.3151558500000001 0.16706257 0.63939419 1.0000\n F F38 1.0 0.8151558500000003 0.8329374299999999 0.8606058100000004 1.0000\n F F39 1.0 0.6848441500000002 0.83293743 0.36060581 1.0000\n F F40 1.0 0.18484415 0.16706257 0.13939419000000008 1.0000\n Hs Hs1 1.0 0.9471723944400002 0.30049557052000003 0.29018182534000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec5489d4-8dab-48d8-a4a6-a126b2979e4d", "mp_id": "mp-558603", "action_prompt": "Insert a Ts atom in the line between atoms at indices 17 and 13, and the inserted atom must be 5.00 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Si8O18\n_chemical_formula_sum \"K4 Si8 O18\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Si8O18Ts\n_chemical_formula_sum \"K4 Si8 O18 Ts1\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n Ts Ts1 1.0 0.7129891124999999 0.35671090660000004 0.46524599729999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22b95b1e-0628-414b-8e11-42b655f1ef52", "mp_id": "mp-29075", "action_prompt": "Insert a Pb atom in the line between atoms at indices 27 and 22, and the inserted atom must be 1.03 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24\n_chemical_formula_sum \"Ga6 Bi10 Cl24\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga6Bi10Cl24Pb\n_chemical_formula_sum \"Ga6 Bi10 Cl24 Pb1\"\n_cell_length_a 12.22153651\n_cell_length_b 12.22153651\n_cell_length_c 12.22153664\n_cell_angle_alpha 58.18940720000001\n_cell_angle_beta 58.1894072\n_cell_angle_gamma 58.18940156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.22502829999999996 0.74997809 0.27595754 1.0000\n Ga Ga2 1.0 0.74997809 0.27595754000000006 0.22502829999999996 1.0000\n Ga Ga3 1.0 0.7250282999999998 0.77595754 0.24997809 1.0000\n Ga Ga4 1.0 0.27595754 0.22502830000000001 0.74997809 1.0000\n Ga Ga5 1.0 0.24997809000000001 0.7250283 0.77595754 1.0000\n Ga Ga6 1.0 0.77595754 0.24997808999999996 0.7250283 1.0000\n Bi Bi1 1.0 0.40906438 0.25006755 0.09082545 1.0000\n Bi Bi2 1.0 0.9090643800000001 0.5908254499999999 0.75006755 1.0000\n Bi Bi3 1.0 0.17181931 0.17181931 0.17181931 1.0000\n Bi Bi4 1.0 0.6718193099999998 0.67181931 0.67181931 1.0000\n Bi Bi5 1.0 0.5908254500000002 0.7500675500000001 0.9090643799999999 1.0000\n Bi Bi6 1.0 0.8280878699999998 0.82808787 0.8280878699999998 1.0000\n Bi Bi7 1.0 0.32808787 0.32808787 0.32808787 1.0000\n Bi Bi8 1.0 0.09082545000000004 0.40906437999999995 0.25006755 1.0000\n Bi Bi9 1.0 0.7500675500000001 0.90906438 0.59082545 1.0000\n Bi Bi10 1.0 0.25006755 0.09082545 0.40906438 1.0000\n Cl Cl1 1.0 0.07217630000000011 0.6919634299999998 0.96313481 1.0000\n Cl Cl2 1.0 0.46313481 0.19196342999999996 0.5721763 1.0000\n Cl Cl3 1.0 0.19196343 0.5721763 0.46313481 1.0000\n Cl Cl4 1.0 0.30432749 0.8907536899999999 0.73304258 1.0000\n Cl Cl5 1.0 0.6095022200000001 0.19639264999999997 0.76843395 1.0000\n Cl Cl6 1.0 0.6919634299999999 0.9631348099999998 0.0721763 1.0000\n Cl Cl7 1.0 0.7330425800000002 0.3043274899999999 0.89075369 1.0000\n Cl Cl8 1.0 0.19639265000000009 0.7684339499999998 0.60950222 1.0000\n Cl Cl9 1.0 0.80883449 0.42771981 0.53754109 1.0000\n Cl Cl10 1.0 0.69639265 0.10950222000000001 0.26843395 1.0000\n Cl Cl11 1.0 0.9631348099999999 0.0721763 0.69196343 1.0000\n Cl Cl12 1.0 0.53754109 0.80883449 0.42771981000000003 1.0000\n Cl Cl13 1.0 0.92771981 0.30883449 0.03754109 1.0000\n Cl Cl14 1.0 0.30883449 0.03754109000000001 0.92771981 1.0000\n Cl Cl15 1.0 0.26843395 0.69639265 0.10950221999999998 1.0000\n Cl Cl16 1.0 0.80432749 0.23304257999999997 0.39075369 1.0000\n Cl Cl17 1.0 0.23304258000000003 0.3907536899999999 0.80432749 1.0000\n Cl Cl18 1.0 0.7684339500000001 0.60950222 0.19639265 1.0000\n Cl Cl19 1.0 0.10950222000000001 0.26843395 0.69639265 1.0000\n Cl Cl20 1.0 0.03754108999999998 0.9277198099999999 0.30883449 1.0000\n Cl Cl21 1.0 0.5721763 0.46313480999999995 0.19196343 1.0000\n Cl Cl22 1.0 0.4277198100000001 0.5375410899999999 0.80883449 1.0000\n Cl Cl23 1.0 0.8907536900000002 0.73304258 0.30432749 1.0000\n Cl Cl24 1.0 0.39075369000000004 0.80432749 0.23304257999999997 1.0000\n Pb Pb1 1.0 0.5701898388300002 0.7245818209999999 0.50504646796 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95ae4e80-c5a1-468c-b991-51449aa1aae4", "mp_id": "mp-2228762", "action_prompt": "Insert a Cm atom in the line between atoms at indices 1 and 8, and the inserted atom must be 1.40 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3NaMgCr2O8\n_chemical_formula_sum \"K3 Na1 Mg1 Cr2 O8\"\n_cell_length_a 6.05065711\n_cell_length_b 6.05065662\n_cell_length_c 7.70127928\n_cell_angle_alpha 88.76603326\n_cell_angle_beta 91.23396669\n_cell_angle_gamma 113.67298096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.87282371 0.87282371 0.4999999999999998 1.0000\n K K2 1.0 0.7179428399999999 0.35606083 0.16542636 1.0000\n K K3 1.0 0.35606083 0.7179428400000001 0.83457364 1.0000\n Na Na1 1.0 0.99696802 0.99696802 0.0 1.0000\n Mg Mg1 1.0 0.3572498899999999 0.35724989000000007 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.68336004 0.33817984 0.7329062299999997 1.0000\n Cr Cr2 1.0 0.3381798399999999 0.6833600399999998 0.26709377 1.0000\n O O1 1.0 0.35959023999999995 0.23571045 0.7442608499999998 1.0000\n O O2 1.0 0.7741260599999997 0.12277622 0.80325108 1.0000\n O O3 1.0 0.8204462099999998 0.6114178499999999 0.8256739299999999 1.0000\n O O4 1.0 0.12277621999999991 0.7741260599999998 0.1967489199999999 1.0000\n O O5 1.0 0.6114178499999999 0.82044621 0.17432606999999992 1.0000\n O O6 1.0 0.2357104499999999 0.3595902399999999 0.25573915 1.0000\n O O7 1.0 0.37872551 0.6949343 0.49579584 1.0000\n O O8 1.0 0.6949342999999999 0.37872551000000004 0.5042041599999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3NaMgCr2O8Cm\n_chemical_formula_sum \"K3 Na1 Mg1 Cr2 O8 Cm1\"\n_cell_length_a 6.05065711\n_cell_length_b 6.05065662\n_cell_length_c 7.70127928\n_cell_angle_alpha 88.76603326\n_cell_angle_beta 91.23396669\n_cell_angle_gamma 113.67298096\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.87282371 0.87282371 0.4999999999999998 1.0000\n K K2 1.0 0.7179428399999999 0.35606083 0.16542636 1.0000\n K K3 1.0 0.35606083 0.7179428400000001 0.83457364 1.0000\n Na Na1 1.0 0.99696802 0.99696802 0.0 1.0000\n Mg Mg1 1.0 0.3572498899999999 0.35724989000000007 0.4999999999999998 1.0000\n Cr Cr1 1.0 0.68336004 0.33817984 0.7329062299999997 1.0000\n Cr Cr2 1.0 0.3381798399999999 0.6833600399999998 0.26709377 1.0000\n O O1 1.0 0.35959023999999995 0.23571045 0.7442608499999998 1.0000\n O O2 1.0 0.7741260599999997 0.12277622 0.80325108 1.0000\n O O3 1.0 0.8204462099999998 0.6114178499999999 0.8256739299999999 1.0000\n O O4 1.0 0.12277621999999991 0.7741260599999998 0.1967489199999999 1.0000\n O O5 1.0 0.6114178499999999 0.82044621 0.17432606999999992 1.0000\n O O6 1.0 0.2357104499999999 0.3595902399999999 0.25573915 1.0000\n O O7 1.0 0.37872551 0.6949343 0.49579584 1.0000\n O O8 1.0 0.6949342999999999 0.37872551000000004 0.5042041599999997 1.0000\n Cm Cm1 1.0 0.7332808590599998 0.29237413146999996 0.33955250856 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e57ac6ee-65fc-404a-8c86-6759bbc225e1", "mp_id": "mp-1207958", "action_prompt": "Insert a Br atom in the line between atoms at indices 11 and 0, and the inserted atom must be 8.33 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm4Zn4Sn4\n_chemical_formula_sum \"Tm4 Zn4 Sn4\"\n_cell_length_a 4.4215127\n_cell_length_b 4.4215127\n_cell_length_c 15.82754761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999371\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.25 1.0000\n Tm Tm2 1.0 0.0 0.0 0.7500000000000001 1.0000\n Tm Tm3 1.0 0.0 0.0 0.0 1.0000\n Tm Tm4 1.0 0.0 0.0 0.5 1.0000\n Zn Zn1 1.0 0.3333329999999999 0.666667 0.16311507000000008 1.0000\n Zn Zn2 1.0 0.666667 0.333333 0.8368849300000003 1.0000\n Zn Zn3 1.0 0.666667 0.333333 0.66311507 1.0000\n Zn Zn4 1.0 0.3333329999999999 0.666667 0.3368849300000002 1.0000\n Sn Sn1 1.0 0.3333329999999999 0.666667 0.6128738900000004 1.0000\n Sn Sn2 1.0 0.666667 0.333333 0.38712611 1.0000\n Sn Sn3 1.0 0.666667 0.333333 0.11287389 1.0000\n Sn Sn4 1.0 0.3333329999999999 0.666667 0.88712611 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm4Zn4Sn4Br\n_chemical_formula_sum \"Tm4 Zn4 Sn4 Br1\"\n_cell_length_a 4.4215127\n_cell_length_b 4.4215127\n_cell_length_c 15.82754761\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999371\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.25 1.0000\n Tm Tm2 1.0 0.0 0.0 0.7500000000000001 1.0000\n Tm Tm3 1.0 0.0 0.0 0.0 1.0000\n Tm Tm4 1.0 0.0 0.0 0.5 1.0000\n Zn Zn1 1.0 0.3333329999999999 0.666667 0.16311507000000008 1.0000\n Zn Zn2 1.0 0.666667 0.333333 0.8368849300000003 1.0000\n Zn Zn3 1.0 0.666667 0.333333 0.66311507 1.0000\n Zn Zn4 1.0 0.3333329999999999 0.666667 0.3368849300000002 1.0000\n Sn Sn1 1.0 0.3333329999999999 0.666667 0.6128738900000004 1.0000\n Sn Sn2 1.0 0.666667 0.333333 0.38712611 1.0000\n Sn Sn3 1.0 0.666667 0.333333 0.11287389 1.0000\n Sn Sn4 1.0 0.3333329999999999 0.666667 0.88712611 1.0000\n Br Br1 1.0 0.06633326699999995 0.13266673299999995 0.37678809588999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "99896ac7-8e0e-4c8c-aab7-42bf54454455", "mp_id": "mp-1206107", "action_prompt": "Insert a Si atom in the line between atoms at indices 8 and 3, and the inserted atom must be 1.34 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Cd2Pd4\n_chemical_formula_sum \"Ho4 Cd2 Pd4\"\n_cell_length_a 7.67014499\n_cell_length_b 7.67014499\n_cell_length_c 3.65393564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.6725481300000004 0.17254813000000008 0.49999999999999994 1.0000\n Ho Ho2 1.0 0.32745187 0.8274518700000002 0.49999999999999994 1.0000\n Ho Ho3 1.0 0.17254813000000008 0.32745187 0.49999999999999994 1.0000\n Ho Ho4 1.0 0.8274518700000002 0.6725481300000004 0.49999999999999994 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.5 0.5 0.0 1.0000\n Pd Pd1 1.0 0.12844545 0.62844545 0.0 1.0000\n Pd Pd2 1.0 0.87155455 0.37155455 0.0 1.0000\n Pd Pd3 1.0 0.62844545 0.87155455 0.0 1.0000\n Pd Pd4 1.0 0.37155455 0.12844545 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Cd2Pd4Si\n_chemical_formula_sum \"Ho4 Cd2 Pd4 Si1\"\n_cell_length_a 7.67014499\n_cell_length_b 7.67014499\n_cell_length_c 3.65393564\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.6725481300000004 0.17254813000000008 0.49999999999999994 1.0000\n Ho Ho2 1.0 0.32745187 0.8274518700000002 0.49999999999999994 1.0000\n Ho Ho3 1.0 0.17254813000000008 0.32745187 0.49999999999999994 1.0000\n Ho Ho4 1.0 0.8274518700000002 0.6725481300000004 0.49999999999999994 1.0000\n Cd Cd1 1.0 0.0 0.0 0.0 1.0000\n Cd Cd2 1.0 0.5 0.5 0.0 1.0000\n Pd Pd1 1.0 0.12844545 0.62844545 0.0 1.0000\n Pd Pd2 1.0 0.87155455 0.37155455 0.0 1.0000\n Pd Pd3 1.0 0.62844545 0.87155455 0.0 1.0000\n Pd Pd4 1.0 0.37155455 0.12844545 0.0 1.0000\n Si Si1 1.0 0.7229734995000001 0.7770265005000002 0.23749999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d7bf7be6-7c3a-4d51-9355-07a519a2c953", "mp_id": "mp-28179", "action_prompt": "Insert a Ti atom in the line between atoms at indices 0 and 30, and the inserted atom must be 3.05 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ta4Cl24\n_chemical_formula_sum \"Na4 Ta4 Cl24\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ta4Cl24Ti\n_chemical_formula_sum \"Na4 Ta4 Cl24 Ti1\"\n_cell_length_a 6.90728656\n_cell_length_b 6.46103936\n_cell_length_c 19.22184359\n_cell_angle_alpha 88.37225246\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.80902001 0.2066501799999999 0.7462071 1.0000\n Na Na2 1.0 0.30902001000000007 0.7933498199999997 0.7537929000000001 1.0000\n Na Na3 1.0 0.19097999 0.7933498200000001 0.2537929 1.0000\n Na Na4 1.0 0.6909799900000002 0.2066501799999999 0.2462071 1.0000\n Ta Ta1 1.0 0.71583163 0.7422093 0.6165598900000001 1.0000\n Ta Ta2 1.0 0.21583163 0.2577907 0.88344011 1.0000\n Ta Ta3 1.0 0.28416837 0.2577907 0.38344011 1.0000\n Ta Ta4 1.0 0.7841683700000001 0.7422093 0.11655989 1.0000\n Cl Cl1 1.0 0.81881024 0.61637122 0.23857075000000003 1.0000\n Cl Cl2 1.0 0.31881024 0.3836287799999999 0.26142925 1.0000\n Cl Cl3 1.0 0.18118976 0.3836287799999999 0.7614292500000001 1.0000\n Cl Cl4 1.0 0.68118976 0.61637122 0.73857075 1.0000\n Cl Cl5 1.0 0.60400589 0.4508170999999999 0.09495104 1.0000\n Cl Cl6 1.0 0.10400589 0.5491829 0.40504896000000007 1.0000\n Cl Cl7 1.0 0.39599411 0.5491829 0.90504896 1.0000\n Cl Cl8 1.0 0.89599411 0.4508170999999999 0.59495104 1.0000\n Cl Cl9 1.0 0.49671501 0.9181730799999999 0.15660499 1.0000\n Cl Cl10 1.0 0.99671501 0.08182691999999998 0.34339501000000006 1.0000\n Cl Cl11 1.0 0.50328499 0.08182692 0.84339501 1.0000\n Cl Cl12 1.0 0.00328499 0.9181730799999999 0.65660499 1.0000\n Cl Cl13 1.0 0.7460398300000002 0.88873851 0.00830244 1.0000\n Cl Cl14 1.0 0.24603983000000004 0.11126149000000002 0.4916975599999999 1.0000\n Cl Cl15 1.0 0.25396017 0.11126148999999995 0.99169756 1.0000\n Cl Cl16 1.0 0.75396017 0.88873851 0.5083024400000001 1.0000\n Cl Cl17 1.0 0.96354708 0.04093534 0.15529098000000002 1.0000\n Cl Cl18 1.0 0.46354708 0.9590646599999999 0.34470902000000003 1.0000\n Cl Cl19 1.0 0.03645292 0.9590646599999999 0.84470902 1.0000\n Cl Cl20 1.0 0.53645292 0.04093533999999999 0.6552909800000001 1.0000\n Cl Cl21 1.0 0.07526697 0.58687683 0.0918334 1.0000\n Cl Cl22 1.0 0.57526697 0.4131231699999999 0.40816660000000005 1.0000\n Cl Cl23 1.0 0.92473303 0.4131231699999998 0.9081666 1.0000\n Cl Cl24 1.0 0.42473303 0.58687683 0.5918334 1.0000\n Ti Ti1 1.0 0.9095746243799999 0.3860752083099998 0.8869499055000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aaedfd10-5e94-48a4-a96e-c1a9ece58794", "mp_id": "mp-1248873", "action_prompt": "Insert a Bi atom in the line between atoms at indices 20 and 0, and the inserted atom must be 1.75 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al4Ni4O14\n_chemical_formula_sum \"Al4 Ni4 O14\"\n_cell_length_a 6.48146945\n_cell_length_b 6.48146945\n_cell_length_c 6.4814694500000005\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.6250000000000001 0.6250000000000001 0.125 1.0000\n Al Al2 1.0 0.625 0.12499999999999999 0.625 1.0000\n Al Al3 1.0 0.12499999999999999 0.625 0.625 1.0000\n Al Al4 1.0 0.6249999999999992 0.625 0.625 1.0000\n Ni Ni1 1.0 0.12499999999999997 0.12499999999999999 0.625 1.0000\n Ni Ni2 1.0 0.12499999999999992 0.6250000000000001 0.125 1.0000\n Ni Ni3 1.0 0.6250000000000001 0.125 0.125 1.0000\n Ni Ni4 1.0 0.12499999999999996 0.125 0.125 1.0000\n O O1 1.0 0.7500000000000002 0.75 0.7499999999999999 1.0000\n O O2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O3 1.0 0.02995899999999999 0.47004100000000004 0.029958999999999996 1.0000\n O O4 1.0 0.7799590000000002 0.220041 0.7799589999999998 1.0000\n O O5 1.0 0.029959000000000006 0.02995900000000001 0.470041 1.0000\n O O6 1.0 0.47004100000000004 0.029959 0.029958999999999996 1.0000\n O O7 1.0 0.029959000000000024 0.47004100000000004 0.470041 1.0000\n O O8 1.0 0.4700410000000001 0.47004100000000004 0.029958999999999996 1.0000\n O O9 1.0 0.47004100000000004 0.02995900000000001 0.470041 1.0000\n O O10 1.0 0.220041 0.7799590000000001 0.7799589999999998 1.0000\n O O11 1.0 0.7799590000000001 0.220041 0.220041 1.0000\n O O12 1.0 0.22004099999999985 0.7799590000000001 0.220041 1.0000\n O O13 1.0 0.7799590000000001 0.7799590000000001 0.220041 1.0000\n O O14 1.0 0.22004100000000001 0.220041 0.7799589999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al4Ni4O14Bi\n_chemical_formula_sum \"Al4 Ni4 O14 Bi1\"\n_cell_length_a 6.48146945\n_cell_length_b 6.48146945\n_cell_length_c 6.4814694500000005\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.6250000000000001 0.6250000000000001 0.125 1.0000\n Al Al2 1.0 0.625 0.12499999999999999 0.625 1.0000\n Al Al3 1.0 0.12499999999999999 0.625 0.625 1.0000\n Al Al4 1.0 0.6249999999999992 0.625 0.625 1.0000\n Ni Ni1 1.0 0.12499999999999997 0.12499999999999999 0.625 1.0000\n Ni Ni2 1.0 0.12499999999999992 0.6250000000000001 0.125 1.0000\n Ni Ni3 1.0 0.6250000000000001 0.125 0.125 1.0000\n Ni Ni4 1.0 0.12499999999999996 0.125 0.125 1.0000\n O O1 1.0 0.7500000000000002 0.75 0.7499999999999999 1.0000\n O O2 1.0 0.5000000000000001 0.5 0.4999999999999999 1.0000\n O O3 1.0 0.02995899999999999 0.47004100000000004 0.029958999999999996 1.0000\n O O4 1.0 0.7799590000000002 0.220041 0.7799589999999998 1.0000\n O O5 1.0 0.029959000000000006 0.02995900000000001 0.470041 1.0000\n O O6 1.0 0.47004100000000004 0.029959 0.029958999999999996 1.0000\n O O7 1.0 0.029959000000000024 0.47004100000000004 0.470041 1.0000\n O O8 1.0 0.4700410000000001 0.47004100000000004 0.029958999999999996 1.0000\n O O9 1.0 0.47004100000000004 0.02995900000000001 0.470041 1.0000\n O O10 1.0 0.220041 0.7799590000000001 0.7799589999999998 1.0000\n O O11 1.0 0.7799590000000001 0.220041 0.220041 1.0000\n O O12 1.0 0.22004099999999985 0.7799590000000001 0.220041 1.0000\n O O13 1.0 0.7799590000000001 0.7799590000000001 0.220041 1.0000\n O O14 1.0 0.22004100000000001 0.220041 0.7799589999999998 1.0000\n Bi Bi1 1.0 0.6541322920000001 0.6541322920000001 0.14286770799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb201a99-51de-445b-bb36-fd8138be692f", "mp_id": "mp-1021689", "action_prompt": "Insert a Co atom in the line between atoms at indices 6 and 13, and the inserted atom must be 1.64 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12V2W2\n_chemical_formula_sum \"Mg12 V2 W2\"\n_cell_length_a 4.735365\n_cell_length_b 5.972519\n_cell_length_c 10.970908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.7390139999999998 0.078788 1.0000\n Mg Mg2 1.0 0.0 0.260986 0.078788 1.0000\n Mg Mg3 1.0 0.0 0.0 0.330152 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258615 0.42274 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.741385 0.42274 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.169579 1.0000\n Mg Mg7 1.0 0.0 0.239014 0.578788 1.0000\n Mg Mg8 1.0 0.0 0.760986 0.578788 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.830152 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7586149999999999 0.9227399999999999 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.24138499999999993 0.9227399999999999 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669579 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.30433999999999994 1.0000\n V V2 1.0 0.0 0.0 0.80434 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.19287299999999996 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.6928729999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12V2W2Co\n_chemical_formula_sum \"Mg12 V2 W2 Co1\"\n_cell_length_a 4.735365\n_cell_length_b 5.972519\n_cell_length_c 10.970908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.7390139999999998 0.078788 1.0000\n Mg Mg2 1.0 0.0 0.260986 0.078788 1.0000\n Mg Mg3 1.0 0.0 0.0 0.330152 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.258615 0.42274 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.741385 0.42274 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.169579 1.0000\n Mg Mg7 1.0 0.0 0.239014 0.578788 1.0000\n Mg Mg8 1.0 0.0 0.760986 0.578788 1.0000\n Mg Mg9 1.0 0.0 0.4999999999999999 0.830152 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.7586149999999999 0.9227399999999999 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.24138499999999993 0.9227399999999999 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.4999999999999999 0.669579 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.30433999999999994 1.0000\n V V2 1.0 0.0 0.0 0.80434 1.0000\n W W1 1.0 0.4999999999999999 0.4999999999999999 0.19287299999999996 1.0000\n W W2 1.0 0.4999999999999999 0.0 0.6928729999999999 1.0000\n Co Co1 1.0 0.0 0.10181996400000001 0.708254848 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "382ff9a6-fb63-4359-87d5-fdc29d61cc0c", "mp_id": "mp-1196042", "action_prompt": "Insert a N atom in the line between atoms at indices 51 and 52, and the inserted atom must be 1.07 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12\n_chemical_formula_sum \"Na4 H36 Pt2 N12 F12\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4H36Pt2N12F12N\n_chemical_formula_sum \"Na4 H36 Pt2 N13 F12\"\n_cell_length_a 8.85184657\n_cell_length_b 8.85184657\n_cell_length_c 12.09539409\n_cell_angle_alpha 98.80362747\n_cell_angle_beta 103.44069572\n_cell_angle_gamma 118.24613566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.718948 0.20168100000000017 0.80331 1.0000\n Na Na2 1.0 0.898371 0.915638 0.69669 1.0000\n Na Na3 1.0 0.2810520000000002 0.7983190000000003 0.19669 1.0000\n Na Na4 1.0 0.10162899999999998 0.084362 0.30331 1.0000\n H H1 1.0 0.849724 0.45494 0.040649 1.0000\n H H2 1.0 0.9142910000000002 0.8090750000000003 0.459351 1.0000\n H H3 1.0 0.15027600000000027 0.5450600000000003 0.959351 1.0000\n H H4 1.0 0.08570900000000002 0.1909250000000001 0.540649 1.0000\n H H5 1.0 0.747548 0.533892 0.9592419999999999 1.0000\n H H6 1.0 0.0746489999999999 0.7883059999999998 0.5407579999999998 1.0000\n H H7 1.0 0.252452 0.4661080000000002 0.040758 1.0000\n H H8 1.0 0.925351 0.211694 0.459242 1.0000\n H H9 1.0 0.6257680000000002 0.35233900000000024 0.9938189999999999 1.0000\n H H10 1.0 0.8585190000000003 0.6319490000000003 0.506181 1.0000\n H H11 1.0 0.374232 0.647661 0.006181 1.0000\n H H12 1.0 0.141481 0.368051 0.493819 1.0000\n H H13 1.0 0.8412280000000001 0.40222600000000003 0.653822 1.0000\n H H14 1.0 0.24840499999999985 0.1874059999999999 0.846178 1.0000\n H H15 1.0 0.15877200000000002 0.597774 0.346178 1.0000\n H H16 1.0 0.7515950000000003 0.8125940000000004 0.153822 1.0000\n H H17 1.0 0.52346 0.886204 0.877826 1.0000\n H H18 1.0 0.5083780000000001 0.6456340000000004 0.622174 1.0000\n H H19 1.0 0.47653999999999996 0.11379600000000001 0.12217399999999998 1.0000\n H H20 1.0 0.4916220000000001 0.3543660000000002 0.37782599999999994 1.0000\n H H21 1.0 0.051031000000000035 0.47865800000000003 0.73684 1.0000\n H H22 1.0 0.24181799999999995 0.314191 0.76316 1.0000\n H H23 1.0 0.948969 0.5213420000000003 0.26316 1.0000\n H H24 1.0 0.758182 0.685809 0.23684 1.0000\n H H25 1.0 0.9485049999999999 0.581591 0.773172 1.0000\n H H26 1.0 0.308418 0.17533300000000007 0.7268279999999999 1.0000\n H H27 1.0 0.051495000000000096 0.41840900000000014 0.22682799999999995 1.0000\n H H28 1.0 0.6915820000000001 0.824667 0.273172 1.0000\n H H29 1.0 0.3958900000000002 0.8544180000000003 0.742109 1.0000\n H H30 1.0 0.6123100000000001 0.6537820000000003 0.757891 1.0000\n H H31 1.0 0.60411 0.14558200000000007 0.257891 1.0000\n H H32 1.0 0.38769 0.346218 0.24210899999999996 1.0000\n H H33 1.0 0.3620360000000003 0.9344280000000007 0.859966 1.0000\n H H34 1.0 0.574462 0.5020700000000003 0.640034 1.0000\n H H35 1.0 0.637964 0.06557200000000005 0.140034 1.0000\n H H36 1.0 0.4255380000000002 0.49793000000000004 0.359966 1.0000\n Pt Pt1 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Pt Pt2 1.0 0.0 0.0 0.0 1.0000\n N N1 1.0 0.4611479999999999 0.938282 0.8285079999999999 1.0000\n N N2 1.0 0.609774 0.63264 0.671492 1.0000\n N N3 1.0 0.538852 0.06171800000000002 0.171492 1.0000\n N N4 1.0 0.390226 0.3673600000000002 0.328508 1.0000\n N N5 1.0 0.737117 0.416881 0.968955 1.0000\n N N6 1.0 0.9479270000000001 0.768162 0.531045 1.0000\n N N7 1.0 0.26288300000000014 0.5831190000000004 0.031045 1.0000\n N N8 1.0 0.05207300000000001 0.231838 0.468955 1.0000\n N N9 1.0 0.9286589999999999 0.457109 0.7407149999999999 1.0000\n N N10 1.0 0.21639500000000014 0.18794400000000017 0.759285 1.0000\n N N11 1.0 0.07134100000000017 0.5428910000000003 0.259285 1.0000\n N N12 1.0 0.783605 0.8120560000000003 0.240715 1.0000\n F F1 1.0 0.333871 0.785679 0.539578 1.0000\n F F2 1.0 0.7461010000000001 0.7942930000000004 0.960422 1.0000\n F F3 1.0 0.666129 0.21432099999999996 0.4604219999999999 1.0000\n F F4 1.0 0.25389900000000004 0.20570700000000008 0.039578 1.0000\n F F5 1.0 0.711644 0.02848600000000004 0.622251 1.0000\n F F6 1.0 0.9062350000000006 0.08939300000000003 0.877749 1.0000\n F F7 1.0 0.2883560000000001 0.9715140000000003 0.377749 1.0000\n F F8 1.0 0.09376500000000015 0.9106070000000004 0.122251 1.0000\n F F9 1.0 0.487729 0.1618060000000001 0.625687 1.0000\n F F10 1.0 0.03611899999999991 0.8620419999999999 0.8743129999999998 1.0000\n F F11 1.0 0.512271 0.838194 0.37431299999999995 1.0000\n F F12 1.0 0.9638810000000001 0.137958 0.125687 1.0000\n N N13 1.0 0.19536217000000008 0.23941131500000012 0.686785 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c9e5a5d4-bd3c-44cf-9470-4c6b0a4e10a4", "mp_id": "mp-1096432", "action_prompt": "Insert a I atom in the line between atoms at indices 47 and 17, and the inserted atom must be 7.91 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce24Se48\n_chemical_formula_sum \"Ce24 Se48\"\n_cell_length_a 16.69883571\n_cell_length_b 16.69883571\n_cell_length_c 16.69883571\n_cell_angle_alpha 109.47122039\n_cell_angle_beta 109.47122076\n_cell_angle_gamma 109.47122076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.68040189 0.30641286000000006 0.86887514 1.0000\n Ce Ce2 1.0 0.06246228000000002 0.19358714000000007 0.37398904 1.0000\n Ce Ce3 1.0 0.81959811 0.1884732500000001 0.12601096 1.0000\n Ce Ce4 1.0 0.43753772000000024 0.3115267500000002 0.63112486 1.0000\n Ce Ce5 1.0 0.18847324999999998 0.6260109600000001 0.31959810999999994 1.0000\n Ce Ce6 1.0 0.31152675 0.13112486 0.93753772 1.0000\n Ce Ce7 1.0 0.30641286 0.36887514000000016 0.18040189 1.0000\n Ce Ce8 1.0 0.19358714 0.87398904 0.56246228 1.0000\n Ce Ce9 1.0 0.1311248600000001 0.43753772000000035 0.81152675 1.0000\n Ce Ce10 1.0 0.6260109600000001 0.8195981100000004 0.68847325 1.0000\n Ce Ce11 1.0 0.87398904 0.06246227999999993 0.6935871399999999 1.0000\n Ce Ce12 1.0 0.3688751400000001 0.68040189 0.80641286 1.0000\n Ce Ce13 1.0 0.31959811 0.69358714 0.13112486 1.0000\n Ce Ce14 1.0 0.93753772 0.8064128600000003 0.62601096 1.0000\n Ce Ce15 1.0 0.18040189000000018 0.8115267500000003 0.8739890400000001 1.0000\n Ce Ce16 1.0 0.5624622800000003 0.6884732500000004 0.36887513999999993 1.0000\n Ce Ce17 1.0 0.81152675 0.37398904000000016 0.68040189 1.0000\n Ce Ce18 1.0 0.68847325 0.86887514 0.06246228 1.0000\n Ce Ce19 1.0 0.6935871400000002 0.6311248600000003 0.81959811 1.0000\n Ce Ce20 1.0 0.80641286 0.12601096 0.43753772 1.0000\n Ce Ce21 1.0 0.8688751400000001 0.56246228 0.18847325 1.0000\n Ce Ce22 1.0 0.37398904 0.18040189000000004 0.31152675 1.0000\n Ce Ce23 1.0 0.12601096000000006 0.9375377200000001 0.30641286 1.0000\n Ce Ce24 1.0 0.63112486 0.31959811 0.19358714 1.0000\n Se Se1 1.0 0.7661199700000001 0.2590691600000002 0.75977508 1.0000\n Se Se2 1.0 0.0007059299999999764 0.24093084 0.50705082 1.0000\n Se Se3 1.0 0.7338800300000003 0.9936551100000003 0.99294918 1.0000\n Se Se4 1.0 0.49929407000000003 0.50634489 0.74022492 1.0000\n Se Se5 1.0 0.99365511 0.49294918000000015 0.23388003 1.0000\n Se Se6 1.0 0.50634489 0.24022492000000006 0.99929407 1.0000\n Se Se7 1.0 0.2590691600000001 0.25977508000000016 0.26611997 1.0000\n Se Se8 1.0 0.2409308400000002 0.007050820000000011 0.50070593 1.0000\n Se Se9 1.0 0.24022492000000006 0.49929407000000015 0.00634489 1.0000\n Se Se10 1.0 0.49294918000000004 0.7338800300000003 0.49365511 1.0000\n Se Se11 1.0 0.007050819999999937 0.0007059299999999715 0.7409308399999999 1.0000\n Se Se12 1.0 0.25977508000000016 0.76611997 0.75906916 1.0000\n Se Se13 1.0 0.23388003000000013 0.7409308400000003 0.24022492 1.0000\n Se Se14 1.0 0.9992940700000003 0.7590691600000004 0.49294918 1.0000\n Se Se15 1.0 0.26611997 0.00634489 0.00705082 1.0000\n Se Se16 1.0 0.50070593 0.4936551100000002 0.25977508 1.0000\n Se Se17 1.0 0.006344889999999927 0.50705082 0.7661199699999999 1.0000\n Se Se18 1.0 0.49365511 0.75977508 0.00070593 1.0000\n Se Se19 1.0 0.7409308400000005 0.7402249200000003 0.73388003 1.0000\n Se Se20 1.0 0.75906916 0.99294918 0.49929407 1.0000\n Se Se21 1.0 0.75977508 0.50070593 0.99365511 1.0000\n Se Se22 1.0 0.50705082 0.26611997000000015 0.50634489 1.0000\n Se Se23 1.0 0.99294918 0.9992940700000003 0.25906916 1.0000\n Se Se24 1.0 0.74022492 0.23388003000000007 0.24093084 1.0000\n Se Se25 1.0 0.48657115000000006 0.23657115 0.75 1.0000\n Se Se26 1.0 0.013428850000000058 0.26342885000000016 0.25 1.0000\n Se Se27 1.0 0.26342885000000027 0.7500000000000003 0.51342885 1.0000\n Se Se28 1.0 0.23657115000000004 0.24999999999999994 0.9865711499999998 1.0000\n Se Se29 1.0 0.25000000000000006 0.48657115 0.73657115 1.0000\n Se Se30 1.0 0.7500000000000003 0.013428850000000015 0.76342885 1.0000\n Se Se31 1.0 0.51342885 0.76342885 0.25 1.0000\n Se Se32 1.0 0.9865711499999997 0.7365711500000003 0.75 1.0000\n Se Se33 1.0 0.7365711500000004 0.25 0.48657115 1.0000\n Se Se34 1.0 0.7634288500000002 0.7500000000000003 0.01342885 1.0000\n Se Se35 1.0 0.7500000000000003 0.51342885 0.26342885 1.0000\n Se Se36 1.0 0.2500000000000001 0.9865711500000003 0.23657114999999998 1.0000\n Se Se37 1.0 0.7500000000000004 0.2464968700000001 0.99649687 1.0000\n Se Se38 1.0 0.25 0.25350313 0.50350313 1.0000\n Se Se39 1.0 0.24649687000000003 0.49649687 0.25 1.0000\n Se Se40 1.0 0.25350313 0.0035031299999999884 0.75 1.0000\n Se Se41 1.0 0.003503129999999977 0.25 0.7535031299999999 1.0000\n Se Se42 1.0 0.49649687 0.7500000000000003 0.74649687 1.0000\n Se Se43 1.0 0.25 0.75350313 0.00350313 1.0000\n Se Se44 1.0 0.7500000000000003 0.7464968700000003 0.49649687 1.0000\n Se Se45 1.0 0.75350313 0.5035031300000004 0.75 1.0000\n Se Se46 1.0 0.7464968700000004 0.9964968700000003 0.25 1.0000\n Se Se47 1.0 0.9964968700000003 0.7500000000000003 0.24649687 1.0000\n Se Se48 1.0 0.50350313 0.25 0.25350313 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce24Se48I\n_chemical_formula_sum \"Ce24 Se48 I1\"\n_cell_length_a 16.69883571\n_cell_length_b 16.69883571\n_cell_length_c 16.69883571\n_cell_angle_alpha 109.47122039\n_cell_angle_beta 109.47122076\n_cell_angle_gamma 109.47122076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.68040189 0.30641286000000006 0.86887514 1.0000\n Ce Ce2 1.0 0.06246228000000002 0.19358714000000007 0.37398904 1.0000\n Ce Ce3 1.0 0.81959811 0.1884732500000001 0.12601096 1.0000\n Ce Ce4 1.0 0.43753772000000024 0.3115267500000002 0.63112486 1.0000\n Ce Ce5 1.0 0.18847324999999998 0.6260109600000001 0.31959810999999994 1.0000\n Ce Ce6 1.0 0.31152675 0.13112486 0.93753772 1.0000\n Ce Ce7 1.0 0.30641286 0.36887514000000016 0.18040189 1.0000\n Ce Ce8 1.0 0.19358714 0.87398904 0.56246228 1.0000\n Ce Ce9 1.0 0.1311248600000001 0.43753772000000035 0.81152675 1.0000\n Ce Ce10 1.0 0.6260109600000001 0.8195981100000004 0.68847325 1.0000\n Ce Ce11 1.0 0.87398904 0.06246227999999993 0.6935871399999999 1.0000\n Ce Ce12 1.0 0.3688751400000001 0.68040189 0.80641286 1.0000\n Ce Ce13 1.0 0.31959811 0.69358714 0.13112486 1.0000\n Ce Ce14 1.0 0.93753772 0.8064128600000003 0.62601096 1.0000\n Ce Ce15 1.0 0.18040189000000018 0.8115267500000003 0.8739890400000001 1.0000\n Ce Ce16 1.0 0.5624622800000003 0.6884732500000004 0.36887513999999993 1.0000\n Ce Ce17 1.0 0.81152675 0.37398904000000016 0.68040189 1.0000\n Ce Ce18 1.0 0.68847325 0.86887514 0.06246228 1.0000\n Ce Ce19 1.0 0.6935871400000002 0.6311248600000003 0.81959811 1.0000\n Ce Ce20 1.0 0.80641286 0.12601096 0.43753772 1.0000\n Ce Ce21 1.0 0.8688751400000001 0.56246228 0.18847325 1.0000\n Ce Ce22 1.0 0.37398904 0.18040189000000004 0.31152675 1.0000\n Ce Ce23 1.0 0.12601096000000006 0.9375377200000001 0.30641286 1.0000\n Ce Ce24 1.0 0.63112486 0.31959811 0.19358714 1.0000\n Se Se1 1.0 0.7661199700000001 0.2590691600000002 0.75977508 1.0000\n Se Se2 1.0 0.0007059299999999764 0.24093084 0.50705082 1.0000\n Se Se3 1.0 0.7338800300000003 0.9936551100000003 0.99294918 1.0000\n Se Se4 1.0 0.49929407000000003 0.50634489 0.74022492 1.0000\n Se Se5 1.0 0.99365511 0.49294918000000015 0.23388003 1.0000\n Se Se6 1.0 0.50634489 0.24022492000000006 0.99929407 1.0000\n Se Se7 1.0 0.2590691600000001 0.25977508000000016 0.26611997 1.0000\n Se Se8 1.0 0.2409308400000002 0.007050820000000011 0.50070593 1.0000\n Se Se9 1.0 0.24022492000000006 0.49929407000000015 0.00634489 1.0000\n Se Se10 1.0 0.49294918000000004 0.7338800300000003 0.49365511 1.0000\n Se Se11 1.0 0.007050819999999937 0.0007059299999999715 0.7409308399999999 1.0000\n Se Se12 1.0 0.25977508000000016 0.76611997 0.75906916 1.0000\n Se Se13 1.0 0.23388003000000013 0.7409308400000003 0.24022492 1.0000\n Se Se14 1.0 0.9992940700000003 0.7590691600000004 0.49294918 1.0000\n Se Se15 1.0 0.26611997 0.00634489 0.00705082 1.0000\n Se Se16 1.0 0.50070593 0.4936551100000002 0.25977508 1.0000\n Se Se17 1.0 0.006344889999999927 0.50705082 0.7661199699999999 1.0000\n Se Se18 1.0 0.49365511 0.75977508 0.00070593 1.0000\n Se Se19 1.0 0.7409308400000005 0.7402249200000003 0.73388003 1.0000\n Se Se20 1.0 0.75906916 0.99294918 0.49929407 1.0000\n Se Se21 1.0 0.75977508 0.50070593 0.99365511 1.0000\n Se Se22 1.0 0.50705082 0.26611997000000015 0.50634489 1.0000\n Se Se23 1.0 0.99294918 0.9992940700000003 0.25906916 1.0000\n Se Se24 1.0 0.74022492 0.23388003000000007 0.24093084 1.0000\n Se Se25 1.0 0.48657115000000006 0.23657115 0.75 1.0000\n Se Se26 1.0 0.013428850000000058 0.26342885000000016 0.25 1.0000\n Se Se27 1.0 0.26342885000000027 0.7500000000000003 0.51342885 1.0000\n Se Se28 1.0 0.23657115000000004 0.24999999999999994 0.9865711499999998 1.0000\n Se Se29 1.0 0.25000000000000006 0.48657115 0.73657115 1.0000\n Se Se30 1.0 0.7500000000000003 0.013428850000000015 0.76342885 1.0000\n Se Se31 1.0 0.51342885 0.76342885 0.25 1.0000\n Se Se32 1.0 0.9865711499999997 0.7365711500000003 0.75 1.0000\n Se Se33 1.0 0.7365711500000004 0.25 0.48657115 1.0000\n Se Se34 1.0 0.7634288500000002 0.7500000000000003 0.01342885 1.0000\n Se Se35 1.0 0.7500000000000003 0.51342885 0.26342885 1.0000\n Se Se36 1.0 0.2500000000000001 0.9865711500000003 0.23657114999999998 1.0000\n Se Se37 1.0 0.7500000000000004 0.2464968700000001 0.99649687 1.0000\n Se Se38 1.0 0.25 0.25350313 0.50350313 1.0000\n Se Se39 1.0 0.24649687000000003 0.49649687 0.25 1.0000\n Se Se40 1.0 0.25350313 0.0035031299999999884 0.75 1.0000\n Se Se41 1.0 0.003503129999999977 0.25 0.7535031299999999 1.0000\n Se Se42 1.0 0.49649687 0.7500000000000003 0.74649687 1.0000\n Se Se43 1.0 0.25 0.75350313 0.00350313 1.0000\n Se Se44 1.0 0.7500000000000003 0.7464968700000003 0.49649687 1.0000\n Se Se45 1.0 0.75350313 0.5035031300000004 0.75 1.0000\n Se Se46 1.0 0.7464968700000004 0.9964968700000003 0.25 1.0000\n Se Se47 1.0 0.9964968700000003 0.7500000000000003 0.24649687 1.0000\n Se Se48 1.0 0.50350313 0.25 0.25350313 1.0000\n I I1 1.0 0.70653458283 0.64726184661 0.12474780744 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43b44fac-b167-45ea-a29e-347595d6330b", "mp_id": "mp-3653", "action_prompt": "Insert a Rg atom in the line between atoms at indices 1 and 2, and the inserted atom must be 2.69 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Sb4O12\n_chemical_formula_sum \"Mg2 Sb4 O12\"\n_cell_length_a 4.66240552\n_cell_length_b 4.66240552\n_cell_length_c 9.26369198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83229364 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33229364 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16770636 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66770636 1.0000\n O O1 1.0 0.69835289 0.69835289 0.67189016 1.0000\n O O2 1.0 0.30164711 0.30164711 0.67189016 1.0000\n O O3 1.0 0.69835289 0.69835289 0.32810984 1.0000\n O O4 1.0 0.19835289 0.80164711 0.17189016 1.0000\n O O5 1.0 0.80164711 0.19835289 0.17189016 1.0000\n O O6 1.0 0.80164711 0.19835289 0.8281098400000001 1.0000\n O O7 1.0 0.30992276 0.30992276 0.0 1.0000\n O O8 1.0 0.19007724 0.80992276 0.4999999999999999 1.0000\n O O9 1.0 0.80992276 0.19007724 0.4999999999999999 1.0000\n O O10 1.0 0.69007724 0.69007724 0.0 1.0000\n O O11 1.0 0.30164711 0.30164711 0.32810984 1.0000\n O O12 1.0 0.19835289 0.80164711 0.8281098400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Sb4O12Rg\n_chemical_formula_sum \"Mg2 Sb4 O12 Rg1\"\n_cell_length_a 4.66240552\n_cell_length_b 4.66240552\n_cell_length_c 9.26369198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.4999999999999999 0.4999999999999999 0.83229364 1.0000\n Sb Sb2 1.0 0.0 0.0 0.33229364 1.0000\n Sb Sb3 1.0 0.4999999999999999 0.4999999999999999 0.16770636 1.0000\n Sb Sb4 1.0 0.0 0.0 0.66770636 1.0000\n O O1 1.0 0.69835289 0.69835289 0.67189016 1.0000\n O O2 1.0 0.30164711 0.30164711 0.67189016 1.0000\n O O3 1.0 0.69835289 0.69835289 0.32810984 1.0000\n O O4 1.0 0.19835289 0.80164711 0.17189016 1.0000\n O O5 1.0 0.80164711 0.19835289 0.17189016 1.0000\n O O6 1.0 0.80164711 0.19835289 0.8281098400000001 1.0000\n O O7 1.0 0.30992276 0.30992276 0.0 1.0000\n O O8 1.0 0.19007724 0.80992276 0.4999999999999999 1.0000\n O O9 1.0 0.80992276 0.19007724 0.4999999999999999 1.0000\n O O10 1.0 0.69007724 0.69007724 0.0 1.0000\n O O11 1.0 0.30164711 0.30164711 0.32810984 1.0000\n O O12 1.0 0.19835289 0.80164711 0.8281098400000001 1.0000\n Rg Rg1 1.0 0.4999999999999999 0.4999999999999999 0.79009234772 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "feb3488a-89a8-4d2e-b8c7-9d4a334f20fa", "mp_id": "mp-1220551", "action_prompt": "Insert a Lv atom in the line between atoms at indices 13 and 3, and the inserted atom must be 10.91 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4AgBi5O18\n_chemical_formula_sum \"Nb4 Ag1 Bi5 O18\"\n_cell_length_a 12.9369977\n_cell_length_b 12.9369977\n_cell_length_c 5.60818359\n_cell_angle_alpha 89.83000878\n_cell_angle_beta 89.83000878\n_cell_angle_gamma 155.1355268\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6553810000000003 0.8261710000000002 0.534847 1.0000\n Nb Nb2 1.0 0.8261710000000001 0.6553810000000001 0.534847 1.0000\n Nb Nb3 1.0 0.32874500000000006 0.16025900000000004 0.041101 1.0000\n Nb Nb4 1.0 0.160259 0.328745 0.041101 1.0000\n Ag Ag1 1.0 0.24128700000000003 0.241287 0.528777 1.0000\n Bi Bi1 1.0 0.7251450000000003 0.7251450000000003 0.989756 1.0000\n Bi Bi2 1.0 0.01891200000000005 0.41919100000000004 0.490237 1.0000\n Bi Bi3 1.0 0.419191 0.018912 0.490237 1.0000\n Bi Bi4 1.0 0.9821339999999998 0.582309 0.989955 1.0000\n Bi Bi5 1.0 0.582309 0.982134 0.989955 1.0000\n O O1 1.0 0.974873 0.11028900000000001 0.7804880000000001 1.0000\n O O2 1.0 0.1102890000000001 0.974873 0.7804880000000001 1.0000\n O O3 1.0 0.024822000000000004 0.888194 0.272294 1.0000\n O O4 1.0 0.8881939999999999 0.024822000000000004 0.272294 1.0000\n O O5 1.0 0.6896350000000001 0.6896350000000001 0.594083 1.0000\n O O6 1.0 0.32896400000000003 0.328964 0.083082 1.0000\n O O7 1.0 0.4734180000000001 0.6454260000000002 0.869863 1.0000\n O O8 1.0 0.645426 0.473418 0.869863 1.0000\n O O9 1.0 0.5464670000000001 0.363446 0.36114 1.0000\n O O10 1.0 0.36344599999999994 0.546467 0.36114 1.0000\n O O11 1.0 0.26344 0.759033 0.766106 1.0000\n O O12 1.0 0.759033 0.26344 0.766106 1.0000\n O O13 1.0 0.739482 0.24198 0.265473 1.0000\n O O14 1.0 0.24198 0.739482 0.265473 1.0000\n O O15 1.0 0.665546 0.9815520000000001 0.574753 1.0000\n O O16 1.0 0.981552 0.665546 0.574753 1.0000\n O O17 1.0 0.33997600000000006 0.023922 0.064894 1.0000\n O O18 1.0 0.023922 0.339976 0.064894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4AgBi5O18Lv\n_chemical_formula_sum \"Nb4 Ag1 Bi5 O18 Lv1\"\n_cell_length_a 12.9369977\n_cell_length_b 12.9369977\n_cell_length_c 5.60818359\n_cell_angle_alpha 89.83000878\n_cell_angle_beta 89.83000878\n_cell_angle_gamma 155.1355268\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.6553810000000003 0.8261710000000002 0.534847 1.0000\n Nb Nb2 1.0 0.8261710000000001 0.6553810000000001 0.534847 1.0000\n Nb Nb3 1.0 0.32874500000000006 0.16025900000000004 0.041101 1.0000\n Nb Nb4 1.0 0.160259 0.328745 0.041101 1.0000\n Ag Ag1 1.0 0.24128700000000003 0.241287 0.528777 1.0000\n Bi Bi1 1.0 0.7251450000000003 0.7251450000000003 0.989756 1.0000\n Bi Bi2 1.0 0.01891200000000005 0.41919100000000004 0.490237 1.0000\n Bi Bi3 1.0 0.419191 0.018912 0.490237 1.0000\n Bi Bi4 1.0 0.9821339999999998 0.582309 0.989955 1.0000\n Bi Bi5 1.0 0.582309 0.982134 0.989955 1.0000\n O O1 1.0 0.974873 0.11028900000000001 0.7804880000000001 1.0000\n O O2 1.0 0.1102890000000001 0.974873 0.7804880000000001 1.0000\n O O3 1.0 0.024822000000000004 0.888194 0.272294 1.0000\n O O4 1.0 0.8881939999999999 0.024822000000000004 0.272294 1.0000\n O O5 1.0 0.6896350000000001 0.6896350000000001 0.594083 1.0000\n O O6 1.0 0.32896400000000003 0.328964 0.083082 1.0000\n O O7 1.0 0.4734180000000001 0.6454260000000002 0.869863 1.0000\n O O8 1.0 0.645426 0.473418 0.869863 1.0000\n O O9 1.0 0.5464670000000001 0.363446 0.36114 1.0000\n O O10 1.0 0.36344599999999994 0.546467 0.36114 1.0000\n O O11 1.0 0.26344 0.759033 0.766106 1.0000\n O O12 1.0 0.759033 0.26344 0.766106 1.0000\n O O13 1.0 0.739482 0.24198 0.265473 1.0000\n O O14 1.0 0.24198 0.739482 0.265473 1.0000\n O O15 1.0 0.665546 0.9815520000000001 0.574753 1.0000\n O O16 1.0 0.981552 0.665546 0.574753 1.0000\n O O17 1.0 0.33997600000000006 0.023922 0.064894 1.0000\n O O18 1.0 0.023922 0.339976 0.064894 1.0000\n Lv Lv1 1.0 0.284735885 0.276774167 0.080635003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c4d19a6-4ee2-497c-9573-6eb51e7dd343", "mp_id": "mp-1246932", "action_prompt": "Insert a Cm atom in the line between atoms at indices 52 and 4, and the inserted atom must be 4.22 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba28Hf4N24\n_chemical_formula_sum \"Ba28 Hf4 N24\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba28Hf4N24Cm\n_chemical_formula_sum \"Ba28 Hf4 N24 Cm1\"\n_cell_length_a 12.513275\n_cell_length_b 7.275755\n_cell_length_c 14.957083\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008743 0.7425319999999996 0.9732459999999997 1.0000\n Ba Ba2 1.0 0.491257 0.757468 0.47324599999999983 1.0000\n Ba Ba3 1.0 0.508743 0.757468 0.02675399999999999 1.0000\n Ba Ba4 1.0 0.991257 0.7425319999999996 0.526754 1.0000\n Ba Ba5 1.0 0.991257 0.257468 0.02675399999999999 1.0000\n Ba Ba6 1.0 0.508743 0.24253199999999991 0.526754 1.0000\n Ba Ba7 1.0 0.491257 0.24253199999999991 0.9732459999999997 1.0000\n Ba Ba8 1.0 0.008743 0.257468 0.47324599999999983 1.0000\n Ba Ba9 1.0 0.266748 0.7396189999999997 0.6274949999999997 1.0000\n Ba Ba10 1.0 0.233252 0.760381 0.127495 1.0000\n Ba Ba11 1.0 0.7667480000000002 0.760381 0.3725049999999998 1.0000\n Ba Ba12 1.0 0.733252 0.7396189999999997 0.872505 1.0000\n Ba Ba13 1.0 0.733252 0.260381 0.3725049999999998 1.0000\n Ba Ba14 1.0 0.7667480000000002 0.23961899999999992 0.872505 1.0000\n Ba Ba15 1.0 0.233252 0.23961899999999992 0.6274949999999997 1.0000\n Ba Ba16 1.0 0.266748 0.260381 0.127495 1.0000\n Ba Ba17 1.0 0.281634 0.584341 0.878308 1.0000\n Ba Ba18 1.0 0.218366 0.9156589999999999 0.3783079999999998 1.0000\n Ba Ba19 1.0 0.781634 0.9156589999999999 0.12169199999999995 1.0000\n Ba Ba20 1.0 0.718366 0.584341 0.6216919999999998 1.0000\n Ba Ba21 1.0 0.718366 0.415659 0.12169199999999995 1.0000\n Ba Ba22 1.0 0.781634 0.08434099999999996 0.6216919999999998 1.0000\n Ba Ba23 1.0 0.218366 0.08434099999999996 0.878308 1.0000\n Ba Ba24 1.0 0.281634 0.415659 0.3783079999999998 1.0000\n Ba Ba25 1.0 0.0 0.4448649999999999 0.75 1.0000\n Ba Ba26 1.0 0.49999999999999994 0.055135 0.24999999999999992 1.0000\n Ba Ba27 1.0 0.0 0.555135 0.24999999999999992 1.0000\n Ba Ba28 1.0 0.49999999999999994 0.9448649999999996 0.75 1.0000\n Hf Hf1 1.0 0.0 0.9372459999999997 0.75 1.0000\n Hf Hf2 1.0 0.49999999999999994 0.562754 0.24999999999999992 1.0000\n Hf Hf3 1.0 0.0 0.062754 0.24999999999999992 1.0000\n Hf Hf4 1.0 0.49999999999999994 0.4372459999999999 0.75 1.0000\n N N1 1.0 0.129538 0.763395 0.782013 1.0000\n N N2 1.0 0.370462 0.7366049999999998 0.28201299999999985 1.0000\n N N3 1.0 0.629538 0.7366049999999998 0.21798699999999993 1.0000\n N N4 1.0 0.8704620000000002 0.763395 0.7179869999999997 1.0000\n N N5 1.0 0.8704620000000002 0.236605 0.21798699999999993 1.0000\n N N6 1.0 0.629538 0.26339499999999993 0.7179869999999997 1.0000\n N N7 1.0 0.370462 0.26339499999999993 0.782013 1.0000\n N N8 1.0 0.129538 0.236605 0.28201299999999985 1.0000\n N N9 1.0 0.165376 0.5284079999999998 0.514394 1.0000\n N N10 1.0 0.334624 0.9715919999999998 0.014394 1.0000\n N N11 1.0 0.6653760000000001 0.9715919999999998 0.4856059999999998 1.0000\n N N12 1.0 0.834624 0.5284079999999998 0.985606 1.0000\n N N13 1.0 0.834624 0.471592 0.4856059999999998 1.0000\n N N14 1.0 0.6653760000000001 0.028408 0.985606 1.0000\n N N15 1.0 0.334624 0.028408 0.514394 1.0000\n N N16 1.0 0.165376 0.471592 0.014394 1.0000\n N N17 1.0 0.476343 0.6089659999999998 0.640876 1.0000\n N N18 1.0 0.023657 0.891034 0.140876 1.0000\n N N19 1.0 0.9763430000000001 0.891034 0.359124 1.0000\n N N20 1.0 0.523657 0.6089659999999998 0.8591239999999999 1.0000\n N N21 1.0 0.523657 0.3910339999999999 0.359124 1.0000\n N N22 1.0 0.9763430000000001 0.108966 0.8591239999999999 1.0000\n N N23 1.0 0.023657 0.108966 0.640876 1.0000\n N N24 1.0 0.476343 0.3910339999999999 0.140876 1.0000\n Cm Cm1 1.0 0.778499 0.3182405299999999 0.17798234999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "11e10e25-fef9-4239-836d-5a3759b0bc3e", "mp_id": "mp-1225659", "action_prompt": "Insert a Fl atom in the line between atoms at indices 4 and 3, and the inserted atom must be 2.53 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er4Al4Ni4\n_chemical_formula_sum \"Er4 Al4 Ni4\"\n_cell_length_a 5.31931795\n_cell_length_b 5.31931795\n_cell_length_c 8.463712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.38260463000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.667269 0.332731 0.295841 1.0000\n Er Er2 1.0 0.330135 0.669865 0.175969 1.0000\n Er Er3 1.0 0.330135 0.669865 0.824031 1.0000\n Er Er4 1.0 0.667269 0.332731 0.704159 1.0000\n Al Al1 1.0 0.004373999999999991 0.995626 0.237603 1.0000\n Al Al2 1.0 0.004373999999999991 0.995626 0.762397 1.0000\n Al Al3 1.0 0.65878 0.831545 0.4999999999999999 1.0000\n Al Al4 1.0 0.168455 0.34122 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.16779999999999995 0.8322 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.336783 0.168565 0.0 1.0000\n Ni Ni3 1.0 0.8314349999999999 0.663217 0.0 1.0000\n Ni Ni4 1.0 0.833087 0.166913 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er4Al4Ni4Fl\n_chemical_formula_sum \"Er4 Al4 Ni4 Fl1\"\n_cell_length_a 5.31931795\n_cell_length_b 5.31931795\n_cell_length_c 8.463712\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.38260463000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.667269 0.332731 0.295841 1.0000\n Er Er2 1.0 0.330135 0.669865 0.175969 1.0000\n Er Er3 1.0 0.330135 0.669865 0.824031 1.0000\n Er Er4 1.0 0.667269 0.332731 0.704159 1.0000\n Al Al1 1.0 0.004373999999999991 0.995626 0.237603 1.0000\n Al Al2 1.0 0.004373999999999991 0.995626 0.762397 1.0000\n Al Al3 1.0 0.65878 0.831545 0.4999999999999999 1.0000\n Al Al4 1.0 0.168455 0.34122 0.4999999999999999 1.0000\n Ni Ni1 1.0 0.16779999999999995 0.8322 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.336783 0.168565 0.0 1.0000\n Ni Ni3 1.0 0.8314349999999999 0.663217 0.0 1.0000\n Ni Ni4 1.0 0.833087 0.166913 0.0 1.0000\n Fl Fl1 1.0 0.235724355 0.764275645 0.40043104399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62d4121b-0077-409b-966f-be9568e5ca1f", "mp_id": "mp-1227615", "action_prompt": "Insert a Lu atom in the line between atoms at indices 15 and 24, and the inserted atom must be 6.83 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4ZrCo25\n_chemical_formula_sum \"Ce4 Zr1 Co25\"\n_cell_length_a 4.00569073\n_cell_length_b 4.85437428\n_cell_length_c 21.19516167\n_cell_angle_alpha 96.43421040999999\n_cell_angle_beta 89.99720571\n_cell_angle_gamma 90.01281617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.9999789499999999 0.59873617 0.19826739 1.0000\n Ce Ce2 1.0 1.5149999999999999e-05 0.2006404 0.40065304 1.0000\n Ce Ce3 1.0 0.99997873 0.79986966 0.60013962 1.0000\n Ce Ce4 1.0 1.5669999999999984e-05 0.40082189000000007 0.8014843000000001 1.0000\n Zr Zr1 1.0 4.469999999999955e-06 0.9999252800000001 0.9997573000000001 1.0000\n Co Co1 1.0 1.862e-05 0.06588605 0.13063477 1.0000\n Co Co2 1.0 0.9999959200000001 0.66515283 0.33262101 1.0000\n Co Co3 1.0 0.99999409 0.2663005 0.53316211 1.0000\n Co Co4 1.0 0.999991 0.8658777300000001 0.73298475 1.0000\n Co Co5 1.0 1.537e-05 0.46766636 0.93424449 1.0000\n Co Co6 1.0 0.9999888799999999 0.53201396 0.06563077 1.0000\n Co Co7 1.0 8.170000000000003e-06 0.13406184 0.26660028 1.0000\n Co Co8 1.0 2.589999999999991e-06 0.73410655 0.46778135 1.0000\n Co Co9 1.0 1.550999999999996e-05 0.33408074 0.66675952 1.0000\n Co Co10 1.0 0.9999758699999999 0.93433659 0.86920679 1.0000\n Co Co11 1.0 0.49997974 0.09871201 0.19867644 1.0000\n Co Co12 1.0 0.49999574 0.70087918 0.4000616900000001 1.0000\n Co Co13 1.0 0.50000726 0.29937772 0.60015691 1.0000\n Co Co14 1.0 0.50001575 0.9011701700000002 0.8011390600000001 1.0000\n Co Co15 1.0 0.50000691 0.49984167 0.99987899 1.0000\n Co Co16 1.0 0.49997481 0.28640645 0.09454334 1.0000\n Co Co17 1.0 0.5000191199999997 0.9010494300000002 0.29992737 1.0000\n Co Co18 1.0 0.4999989 0.50004449 0.50019699 1.0000\n Co Co19 1.0 0.49998661 0.09969904000000002 0.70022266 1.0000\n Co Co20 1.0 0.50002421 0.71325621 0.90520403 1.0000\n Co Co21 1.0 0.49999511999999996 0.80815148 0.09445481 1.0000\n Co Co22 1.0 0.49999653 0.39881702999999996 0.29994402 1.0000\n Co Co23 1.0 0.50000022 0.0002852200000000005 0.50017308 1.0000\n Co Co24 1.0 0.50000315 0.60050175 0.70018316 1.0000\n Co Co25 1.0 0.49999694 0.1918315700000002 0.9053099800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4ZrCo25Lu\n_chemical_formula_sum \"Ce4 Zr1 Co25 Lu1\"\n_cell_length_a 4.00569073\n_cell_length_b 4.85437428\n_cell_length_c 21.19516167\n_cell_angle_alpha 96.43421040999999\n_cell_angle_beta 89.99720571\n_cell_angle_gamma 90.01281617\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.9999789499999999 0.59873617 0.19826739 1.0000\n Ce Ce2 1.0 1.5149999999999999e-05 0.2006404 0.40065304 1.0000\n Ce Ce3 1.0 0.99997873 0.79986966 0.60013962 1.0000\n Ce Ce4 1.0 1.5669999999999984e-05 0.40082189000000007 0.8014843000000001 1.0000\n Zr Zr1 1.0 4.469999999999955e-06 0.9999252800000001 0.9997573000000001 1.0000\n Co Co1 1.0 1.862e-05 0.06588605 0.13063477 1.0000\n Co Co2 1.0 0.9999959200000001 0.66515283 0.33262101 1.0000\n Co Co3 1.0 0.99999409 0.2663005 0.53316211 1.0000\n Co Co4 1.0 0.999991 0.8658777300000001 0.73298475 1.0000\n Co Co5 1.0 1.537e-05 0.46766636 0.93424449 1.0000\n Co Co6 1.0 0.9999888799999999 0.53201396 0.06563077 1.0000\n Co Co7 1.0 8.170000000000003e-06 0.13406184 0.26660028 1.0000\n Co Co8 1.0 2.589999999999991e-06 0.73410655 0.46778135 1.0000\n Co Co9 1.0 1.550999999999996e-05 0.33408074 0.66675952 1.0000\n Co Co10 1.0 0.9999758699999999 0.93433659 0.86920679 1.0000\n Co Co11 1.0 0.49997974 0.09871201 0.19867644 1.0000\n Co Co12 1.0 0.49999574 0.70087918 0.4000616900000001 1.0000\n Co Co13 1.0 0.50000726 0.29937772 0.60015691 1.0000\n Co Co14 1.0 0.50001575 0.9011701700000002 0.8011390600000001 1.0000\n Co Co15 1.0 0.50000691 0.49984167 0.99987899 1.0000\n Co Co16 1.0 0.49997481 0.28640645 0.09454334 1.0000\n Co Co17 1.0 0.5000191199999997 0.9010494300000002 0.29992737 1.0000\n Co Co18 1.0 0.4999989 0.50004449 0.50019699 1.0000\n Co Co19 1.0 0.49998661 0.09969904000000002 0.70022266 1.0000\n Co Co20 1.0 0.50002421 0.71325621 0.90520403 1.0000\n Co Co21 1.0 0.49999511999999996 0.80815148 0.09445481 1.0000\n Co Co22 1.0 0.49999653 0.39881702999999996 0.29994402 1.0000\n Co Co23 1.0 0.50000022 0.0002852200000000005 0.50017308 1.0000\n Co Co24 1.0 0.50000315 0.60050175 0.70018316 1.0000\n Co Co25 1.0 0.49999694 0.1918315700000002 0.9053099800000001 1.0000\n Lu Lu1 1.0 0.5000000627900001 0.37955870939999997 0.5215595486300001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45dac6f9-d8e1-4274-bfa8-c884679800c6", "mp_id": "mp-554918", "action_prompt": "Insert a Fm atom in the line between atoms at indices 23 and 3, and the inserted atom must be 1.72 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaY6Si3B6O24F2\n_chemical_formula_sum \"Ba1 Y6 Si3 B6 O24 F2\"\n_cell_length_a 10.73728785\n_cell_length_b 10.73728785\n_cell_length_c 4.749868\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999906000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.004805000000000001 1.0000\n Y Y1 1.0 0.569977 0.7849880000000001 0.955088 1.0000\n Y Y2 1.0 0.21501199999999993 0.7849880000000001 0.955088 1.0000\n Y Y3 1.0 0.215012 0.43002300000000004 0.955088 1.0000\n Y Y4 1.0 0.784394 0.21560600000000002 0.0009150000000000001 1.0000\n Y Y5 1.0 0.784394 0.568789 0.0009150000000000001 1.0000\n Y Y6 1.0 0.431211 0.21560600000000002 0.0009150000000000001 1.0000\n Si Si1 1.0 0.49299100000000007 0.507009 0.400733 1.0000\n Si Si2 1.0 0.014017999999999987 0.507009 0.400733 1.0000\n Si Si3 1.0 0.49299100000000007 0.985982 0.400733 1.0000\n B B1 1.0 0.7493580000000001 0.749217 0.48256600000000005 1.0000\n B B2 1.0 0.999859 0.25064200000000003 0.48256600000000005 1.0000\n B B3 1.0 0.250783 0.25064200000000003 0.48256600000000005 1.0000\n B B4 1.0 0.7493580000000001 0.000141 0.48256600000000005 1.0000\n B B5 1.0 0.250783 0.000141 0.48256600000000005 1.0000\n B B6 1.0 0.999859 0.749217 0.48256600000000005 1.0000\n O O1 1.0 0.42610000000000003 0.8521990000000003 0.182495 1.0000\n O O2 1.0 0.025386999999999986 0.633415 0.622873 1.0000\n O O3 1.0 0.286744 0.143372 0.598231 1.0000\n O O4 1.0 0.569424 0.138848 0.230268 1.0000\n O O5 1.0 0.11151000000000018 0.8884900000000001 0.6044510000000001 1.0000\n O O6 1.0 0.7371210000000001 0.998104 0.18204200000000004 1.0000\n O O7 1.0 0.366585 0.391972 0.622873 1.0000\n O O8 1.0 0.8611520000000001 0.430576 0.230268 1.0000\n O O9 1.0 0.4261 0.5739 0.182495 1.0000\n O O10 1.0 0.0018959999999999667 0.739017 0.18204200000000004 1.0000\n O O11 1.0 0.608028 0.974613 0.622873 1.0000\n O O12 1.0 0.025386999999999944 0.391972 0.622873 1.0000\n O O13 1.0 0.77698 0.8884900000000001 0.6044510000000001 1.0000\n O O14 1.0 0.0018960000000000081 0.262879 0.18204200000000004 1.0000\n O O15 1.0 0.366585 0.974613 0.622873 1.0000\n O O16 1.0 0.260983 0.262879 0.18204200000000004 1.0000\n O O17 1.0 0.608028 0.633415 0.622873 1.0000\n O O18 1.0 0.856628 0.713256 0.598231 1.0000\n O O19 1.0 0.11151000000000003 0.22302000000000002 0.6044510000000001 1.0000\n O O20 1.0 0.2609830000000002 0.998104 0.18204200000000004 1.0000\n O O21 1.0 0.737121 0.739017 0.18204200000000004 1.0000\n O O22 1.0 0.147801 0.5739 0.182495 1.0000\n O O23 1.0 0.569424 0.430576 0.230268 1.0000\n O O24 1.0 0.856628 0.143372 0.598231 1.0000\n F F1 1.0 0.333333 0.666667 0.748924 1.0000\n F F2 1.0 0.666667 0.333333 0.79798 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaY6Si3B6O24F2Fm\n_chemical_formula_sum \"Ba1 Y6 Si3 B6 O24 F2 Fm1\"\n_cell_length_a 10.73728785\n_cell_length_b 10.73728785\n_cell_length_c 4.749868\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999906000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.004805000000000001 1.0000\n Y Y1 1.0 0.569977 0.7849880000000001 0.955088 1.0000\n Y Y2 1.0 0.21501199999999993 0.7849880000000001 0.955088 1.0000\n Y Y3 1.0 0.215012 0.43002300000000004 0.955088 1.0000\n Y Y4 1.0 0.784394 0.21560600000000002 0.0009150000000000001 1.0000\n Y Y5 1.0 0.784394 0.568789 0.0009150000000000001 1.0000\n Y Y6 1.0 0.431211 0.21560600000000002 0.0009150000000000001 1.0000\n Si Si1 1.0 0.49299100000000007 0.507009 0.400733 1.0000\n Si Si2 1.0 0.014017999999999987 0.507009 0.400733 1.0000\n Si Si3 1.0 0.49299100000000007 0.985982 0.400733 1.0000\n B B1 1.0 0.7493580000000001 0.749217 0.48256600000000005 1.0000\n B B2 1.0 0.999859 0.25064200000000003 0.48256600000000005 1.0000\n B B3 1.0 0.250783 0.25064200000000003 0.48256600000000005 1.0000\n B B4 1.0 0.7493580000000001 0.000141 0.48256600000000005 1.0000\n B B5 1.0 0.250783 0.000141 0.48256600000000005 1.0000\n B B6 1.0 0.999859 0.749217 0.48256600000000005 1.0000\n O O1 1.0 0.42610000000000003 0.8521990000000003 0.182495 1.0000\n O O2 1.0 0.025386999999999986 0.633415 0.622873 1.0000\n O O3 1.0 0.286744 0.143372 0.598231 1.0000\n O O4 1.0 0.569424 0.138848 0.230268 1.0000\n O O5 1.0 0.11151000000000018 0.8884900000000001 0.6044510000000001 1.0000\n O O6 1.0 0.7371210000000001 0.998104 0.18204200000000004 1.0000\n O O7 1.0 0.366585 0.391972 0.622873 1.0000\n O O8 1.0 0.8611520000000001 0.430576 0.230268 1.0000\n O O9 1.0 0.4261 0.5739 0.182495 1.0000\n O O10 1.0 0.0018959999999999667 0.739017 0.18204200000000004 1.0000\n O O11 1.0 0.608028 0.974613 0.622873 1.0000\n O O12 1.0 0.025386999999999944 0.391972 0.622873 1.0000\n O O13 1.0 0.77698 0.8884900000000001 0.6044510000000001 1.0000\n O O14 1.0 0.0018960000000000081 0.262879 0.18204200000000004 1.0000\n O O15 1.0 0.366585 0.974613 0.622873 1.0000\n O O16 1.0 0.260983 0.262879 0.18204200000000004 1.0000\n O O17 1.0 0.608028 0.633415 0.622873 1.0000\n O O18 1.0 0.856628 0.713256 0.598231 1.0000\n O O19 1.0 0.11151000000000003 0.22302000000000002 0.6044510000000001 1.0000\n O O20 1.0 0.2609830000000002 0.998104 0.18204200000000004 1.0000\n O O21 1.0 0.737121 0.739017 0.18204200000000004 1.0000\n O O22 1.0 0.147801 0.5739 0.182495 1.0000\n O O23 1.0 0.569424 0.430576 0.230268 1.0000\n O O24 1.0 0.856628 0.143372 0.598231 1.0000\n F F1 1.0 0.333333 0.666667 0.748924 1.0000\n F F2 1.0 0.666667 0.333333 0.79798 1.0000\n Fm Fm1 1.0 0.7177089200000001 0.430453234 0.39117804000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f79f3915-ea24-4590-a960-d44d70868d86", "mp_id": "mp-17691", "action_prompt": "Insert a Ar atom in the line between atoms at indices 15 and 14, and the inserted atom must be 1.23 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu12Sb4S12\n_chemical_formula_sum \"Cu12 Sb4 S12\"\n_cell_length_a 6.541463\n_cell_length_b 8.099059\n_cell_length_c 10.268644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9875869999999999 0.076195 0.46664200000000006 1.0000\n Cu Cu2 1.0 0.487587 0.423805 0.533358 1.0000\n Cu Cu3 1.0 0.512413 0.923805 0.966642 1.0000\n Cu Cu4 1.0 0.012413 0.576195 0.033358 1.0000\n Cu Cu5 1.0 0.129955 0.367796 0.412277 1.0000\n Cu Cu6 1.0 0.629955 0.132204 0.587723 1.0000\n Cu Cu7 1.0 0.8700449999999998 0.867796 0.087723 1.0000\n Cu Cu8 1.0 0.370045 0.632204 0.9122769999999999 1.0000\n Cu Cu9 1.0 0.054531 0.169109 0.094441 1.0000\n Cu Cu10 1.0 0.554531 0.330891 0.905559 1.0000\n Cu Cu11 1.0 0.945469 0.669109 0.40555899999999995 1.0000\n Cu Cu12 1.0 0.44546899999999984 0.830891 0.594441 1.0000\n Sb Sb1 1.0 0.8862889999999997 0.725291 0.736021 1.0000\n Sb Sb2 1.0 0.3862889999999998 0.774709 0.263979 1.0000\n Sb Sb3 1.0 0.113711 0.22529100000000007 0.763979 1.0000\n Sb Sb4 1.0 0.613711 0.274709 0.236021 1.0000\n S S1 1.0 0.602087 0.681952 0.073773 1.0000\n S S2 1.0 0.102087 0.818048 0.926227 1.0000\n S S3 1.0 0.8979129999999997 0.318048 0.573773 1.0000\n S S4 1.0 0.3979129999999999 0.181952 0.426227 1.0000\n S S5 1.0 0.8748329999999997 0.049727 0.254818 1.0000\n S S6 1.0 0.37483299999999997 0.450273 0.745182 1.0000\n S S7 1.0 0.125167 0.549727 0.24518200000000004 1.0000\n S S8 1.0 0.625167 0.950273 0.754818 1.0000\n S S9 1.0 0.3977209999999998 0.161698 0.05452800000000001 1.0000\n S S10 1.0 0.8977209999999997 0.338302 0.945472 1.0000\n S S11 1.0 0.602279 0.661698 0.445472 1.0000\n S S12 1.0 0.102279 0.838302 0.554528 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu12Sb4S12Ar\n_chemical_formula_sum \"Cu12 Sb4 S12 Ar1\"\n_cell_length_a 6.541463\n_cell_length_b 8.099059\n_cell_length_c 10.268644\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.9875869999999999 0.076195 0.46664200000000006 1.0000\n Cu Cu2 1.0 0.487587 0.423805 0.533358 1.0000\n Cu Cu3 1.0 0.512413 0.923805 0.966642 1.0000\n Cu Cu4 1.0 0.012413 0.576195 0.033358 1.0000\n Cu Cu5 1.0 0.129955 0.367796 0.412277 1.0000\n Cu Cu6 1.0 0.629955 0.132204 0.587723 1.0000\n Cu Cu7 1.0 0.8700449999999998 0.867796 0.087723 1.0000\n Cu Cu8 1.0 0.370045 0.632204 0.9122769999999999 1.0000\n Cu Cu9 1.0 0.054531 0.169109 0.094441 1.0000\n Cu Cu10 1.0 0.554531 0.330891 0.905559 1.0000\n Cu Cu11 1.0 0.945469 0.669109 0.40555899999999995 1.0000\n Cu Cu12 1.0 0.44546899999999984 0.830891 0.594441 1.0000\n Sb Sb1 1.0 0.8862889999999997 0.725291 0.736021 1.0000\n Sb Sb2 1.0 0.3862889999999998 0.774709 0.263979 1.0000\n Sb Sb3 1.0 0.113711 0.22529100000000007 0.763979 1.0000\n Sb Sb4 1.0 0.613711 0.274709 0.236021 1.0000\n S S1 1.0 0.602087 0.681952 0.073773 1.0000\n S S2 1.0 0.102087 0.818048 0.926227 1.0000\n S S3 1.0 0.8979129999999997 0.318048 0.573773 1.0000\n S S4 1.0 0.3979129999999999 0.181952 0.426227 1.0000\n S S5 1.0 0.8748329999999997 0.049727 0.254818 1.0000\n S S6 1.0 0.37483299999999997 0.450273 0.745182 1.0000\n S S7 1.0 0.125167 0.549727 0.24518200000000004 1.0000\n S S8 1.0 0.625167 0.950273 0.754818 1.0000\n S S9 1.0 0.3977209999999998 0.161698 0.05452800000000001 1.0000\n S S10 1.0 0.8977209999999997 0.338302 0.945472 1.0000\n S S11 1.0 0.602279 0.661698 0.445472 1.0000\n S S12 1.0 0.102279 0.838302 0.554528 1.0000\n Ar Ar1 1.0 0.5167109999999999 0.265121908 0.338444852 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7511485b-b8e9-4256-944f-3c494d2b9c71", "mp_id": "mp-621667", "action_prompt": "Insert a Er atom in the line between atoms at indices 7 and 1, and the inserted atom must be 1.76 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu6Ag4\n_chemical_formula_sum \"Eu6 Ag4\"\n_cell_length_a 4.3545106\n_cell_length_b 8.43465072\n_cell_length_c 8.43467834\n_cell_angle_alpha 89.99643163\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.4999999999999999 0.16564685 0.66564256 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.66564459 0.83435625 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.33435524 0.16564406 1.0000\n Eu Eu4 1.0 0.0 0.99999911 2.35e-06 1.0000\n Eu Eu5 1.0 0.4999999999999999 0.83435509 0.33435507 1.0000\n Eu Eu6 1.0 0.0 0.50000273 0.49999851 1.0000\n Ag Ag1 1.0 0.0 0.37707679 0.87707072 1.0000\n Ag Ag2 1.0 0.0 0.1229243 0.37707947 1.0000\n Ag Ag3 1.0 0.0 0.622916 0.12293286 1.0000\n Ag Ag4 1.0 0.0 0.87707828 0.62291915 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu6Ag4Er\n_chemical_formula_sum \"Eu6 Ag4 Er1\"\n_cell_length_a 4.3545106\n_cell_length_b 8.43465072\n_cell_length_c 8.43467834\n_cell_angle_alpha 89.99643163\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.4999999999999999 0.16564685 0.66564256 1.0000\n Eu Eu2 1.0 0.4999999999999999 0.66564459 0.83435625 1.0000\n Eu Eu3 1.0 0.4999999999999999 0.33435524 0.16564406 1.0000\n Eu Eu4 1.0 0.0 0.99999911 2.35e-06 1.0000\n Eu Eu5 1.0 0.4999999999999999 0.83435509 0.33435507 1.0000\n Eu Eu6 1.0 0.0 0.50000273 0.49999851 1.0000\n Ag Ag1 1.0 0.0 0.37707679 0.87707072 1.0000\n Ag Ag2 1.0 0.0 0.1229243 0.37707947 1.0000\n Ag Ag3 1.0 0.0 0.622916 0.12293286 1.0000\n Ag Ag4 1.0 0.0 0.87707828 0.62291915 1.0000\n Er Er1 1.0 0.13849999999999998 0.27325782032999996 0.5037451380600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c511c8c2-70f5-4341-98c8-5033ae2b102c", "mp_id": "mp-1019788", "action_prompt": "Insert a Lv atom in the line between atoms at indices 31 and 17, and the inserted atom must be 7.71 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Al6Si6O24\n_chemical_formula_sum \"K8 Al6 Si6 O24\"\n_cell_length_a 9.36018\n_cell_length_b 9.36018\n_cell_length_c 9.36018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31713 0.68287 0.31713 1.0000\n K K2 1.0 0.68287 0.31713 0.31713 1.0000\n K K3 1.0 0.31713 0.31713 0.68287 1.0000\n K K4 1.0 0.68287 0.68287 0.68287 1.0000\n K K5 1.0 0.81713 0.81713 0.18287 1.0000\n K K6 1.0 0.18287 0.81713 0.81713 1.0000\n K K7 1.0 0.81713 0.18287 0.81713 1.0000\n K K8 1.0 0.18287 0.18287 0.18287 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.25 1.0000\n Al Al2 1.0 0.0 0.75 0.4999999999999999 1.0000\n Al Al3 1.0 0.25 0.4999999999999999 0.0 1.0000\n Al Al4 1.0 0.0 0.25 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Si Si2 1.0 0.4999999999999999 0.75 0.0 1.0000\n Si Si3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Si Si4 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si5 1.0 0.75 0.0 0.4999999999999999 1.0000\n Si Si6 1.0 0.0 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.346798 0.975742 0.356059 1.0000\n O O2 1.0 0.024258 0.643941 0.346798 1.0000\n O O3 1.0 0.356059 0.653202 0.024258 1.0000\n O O4 1.0 0.653202 0.024258 0.356059 1.0000\n O O5 1.0 0.975742 0.356059 0.346798 1.0000\n O O6 1.0 0.643941 0.346798 0.024258 1.0000\n O O7 1.0 0.346798 0.024258 0.643941 1.0000\n O O8 1.0 0.024258 0.356059 0.653202 1.0000\n O O9 1.0 0.356059 0.346798 0.975742 1.0000\n O O10 1.0 0.653202 0.975742 0.643941 1.0000\n O O11 1.0 0.975742 0.643941 0.653202 1.0000\n O O12 1.0 0.643941 0.653202 0.975742 1.0000\n O O13 1.0 0.846798 0.856059 0.47574200000000005 1.0000\n O O14 1.0 0.524258 0.846798 0.143941 1.0000\n O O15 1.0 0.856059 0.524258 0.153202 1.0000\n O O16 1.0 0.153202 0.856059 0.524258 1.0000\n O O17 1.0 0.47574200000000005 0.846798 0.856059 1.0000\n O O18 1.0 0.143941 0.524258 0.846798 1.0000\n O O19 1.0 0.846798 0.143941 0.524258 1.0000\n O O20 1.0 0.524258 0.153202 0.856059 1.0000\n O O21 1.0 0.856059 0.47574200000000005 0.846798 1.0000\n O O22 1.0 0.153202 0.143941 0.47574200000000005 1.0000\n O O23 1.0 0.47574200000000005 0.153202 0.143941 1.0000\n O O24 1.0 0.143941 0.47574200000000005 0.153202 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Al6Si6O24Lv\n_chemical_formula_sum \"K8 Al6 Si6 O24 Lv1\"\n_cell_length_a 9.36018\n_cell_length_b 9.36018\n_cell_length_c 9.36018\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.31713 0.68287 0.31713 1.0000\n K K2 1.0 0.68287 0.31713 0.31713 1.0000\n K K3 1.0 0.31713 0.31713 0.68287 1.0000\n K K4 1.0 0.68287 0.68287 0.68287 1.0000\n K K5 1.0 0.81713 0.81713 0.18287 1.0000\n K K6 1.0 0.18287 0.81713 0.81713 1.0000\n K K7 1.0 0.81713 0.18287 0.81713 1.0000\n K K8 1.0 0.18287 0.18287 0.18287 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.25 1.0000\n Al Al2 1.0 0.0 0.75 0.4999999999999999 1.0000\n Al Al3 1.0 0.25 0.4999999999999999 0.0 1.0000\n Al Al4 1.0 0.0 0.25 0.4999999999999999 1.0000\n Al Al5 1.0 0.75 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.4999999999999999 0.0 0.75 1.0000\n Si Si1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Si Si2 1.0 0.4999999999999999 0.75 0.0 1.0000\n Si Si3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Si Si4 1.0 0.4999999999999999 0.25 0.0 1.0000\n Si Si5 1.0 0.75 0.0 0.4999999999999999 1.0000\n Si Si6 1.0 0.0 0.4999999999999999 0.75 1.0000\n O O1 1.0 0.346798 0.975742 0.356059 1.0000\n O O2 1.0 0.024258 0.643941 0.346798 1.0000\n O O3 1.0 0.356059 0.653202 0.024258 1.0000\n O O4 1.0 0.653202 0.024258 0.356059 1.0000\n O O5 1.0 0.975742 0.356059 0.346798 1.0000\n O O6 1.0 0.643941 0.346798 0.024258 1.0000\n O O7 1.0 0.346798 0.024258 0.643941 1.0000\n O O8 1.0 0.024258 0.356059 0.653202 1.0000\n O O9 1.0 0.356059 0.346798 0.975742 1.0000\n O O10 1.0 0.653202 0.975742 0.643941 1.0000\n O O11 1.0 0.975742 0.643941 0.653202 1.0000\n O O12 1.0 0.643941 0.653202 0.975742 1.0000\n O O13 1.0 0.846798 0.856059 0.47574200000000005 1.0000\n O O14 1.0 0.524258 0.846798 0.143941 1.0000\n O O15 1.0 0.856059 0.524258 0.153202 1.0000\n O O16 1.0 0.153202 0.856059 0.524258 1.0000\n O O17 1.0 0.47574200000000005 0.846798 0.856059 1.0000\n O O18 1.0 0.143941 0.524258 0.846798 1.0000\n O O19 1.0 0.846798 0.143941 0.524258 1.0000\n O O20 1.0 0.524258 0.153202 0.856059 1.0000\n O O21 1.0 0.856059 0.47574200000000005 0.846798 1.0000\n O O22 1.0 0.153202 0.143941 0.47574200000000005 1.0000\n O O23 1.0 0.47574200000000005 0.153202 0.143941 1.0000\n O O24 1.0 0.143941 0.47574200000000005 0.153202 1.0000\n Lv Lv1 1.0 0.5326746069999999 0.341526854 0.221493434 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "01544b54-4b64-4a61-8a53-5fa6537db642", "mp_id": "mp-767632", "action_prompt": "Insert a Hf atom in the line between atoms at indices 21 and 5, and the inserted atom must be 2.86 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4O16\n_chemical_formula_sum \"V4 P4 O16\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4O16Hf\n_chemical_formula_sum \"V4 P4 O16 Hf1\"\n_cell_length_a 4.69951386\n_cell_length_b 8.649972239999999\n_cell_length_c 6.47330008\n_cell_angle_alpha 89.99962611\n_cell_angle_beta 89.99705793\n_cell_angle_gamma 89.99984569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.99999625 0.9999999 0.50000015 1.0000\n V V2 1.0 0.50000334 0.50000218 0.99999978 1.0000\n V V3 1.0 0.99999814 0.99999872 0.9999982199999998 1.0000\n V V4 1.0 0.50000424 0.50000001 0.50000344 1.0000\n P P1 1.0 0.47724631000000006 0.17694733 0.24998944999999995 1.0000\n P P2 1.0 0.97724926 0.32305125 0.7499885599999998 1.0000\n P P3 1.0 0.02275747 0.67694844 0.25001376999999997 1.0000\n P P4 1.0 0.52274511 0.82305139 0.75000712 1.0000\n O O1 1.0 0.78884162 0.11793666 0.24997180999999993 1.0000\n O O2 1.0 0.28884596 0.3820623800000001 0.74996543 1.0000\n O O3 1.0 0.71115812 0.61793622 0.2500374899999999 1.0000\n O O4 1.0 0.21115469 0.88205939 0.7500250899999998 1.0000\n O O5 1.0 0.9459934400000001 0.14350528 0.7499908099999999 1.0000\n O O6 1.0 0.44599676000000005 0.35649323 0.24998077999999993 1.0000\n O O7 1.0 0.55400638 0.64350709 0.7500189499999997 1.0000\n O O8 1.0 0.05400584 0.8564945600000003 0.2500104 1.0000\n O O9 1.0 0.33315525 0.1214259 0.05354511999999998 1.0000\n O O10 1.0 0.33318309 0.12141631 0.44638313999999985 1.0000\n O O11 1.0 0.83316165 0.37857092 0.55352302 1.0000\n O O12 1.0 0.83317203 0.37858978000000004 0.94637428 1.0000\n O O13 1.0 0.16683295 0.62141103 0.053630109999999995 1.0000\n O O14 1.0 0.16684454 0.62143041 0.44647936 1.0000\n O O15 1.0 0.66681121 0.8785843100000004 0.55361472 1.0000\n O O16 1.0 0.66683735 0.8785753000000001 0.9464500099999997 1.0000\n Hf Hf1 1.0 0.6295856351199999 0.4510559096400001 0.6197831131999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14d7ab59-2d1d-4324-92f0-bab8b6a3ea67", "mp_id": "mp-757805", "action_prompt": "Insert a Be atom in the line between atoms at indices 6 and 25, and the inserted atom must be 2.40 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2V2P8O24\n_chemical_formula_sum \"Li2 V2 P8 O24\"\n_cell_length_a 8.754209\n_cell_length_b 7.018316\n_cell_length_c 7.40438013\n_cell_angle_alpha 85.73515165999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.364715 0.653131 0.6679069999999997 1.0000\n Li Li2 1.0 0.864715 0.346869 0.332093 1.0000\n V V1 1.0 0.9284859999999999 0.772475 0.22774499999999992 1.0000\n V V2 1.0 0.428486 0.227525 0.7722549999999997 1.0000\n P P1 1.0 0.372375 0.015218000000000013 0.41450099999999984 1.0000\n P P2 1.0 0.575014 0.9179729999999998 0.092931 1.0000\n P P3 1.0 0.733732 0.6094480000000001 0.5943219999999997 1.0000\n P P4 1.0 0.376254 0.5712959999999999 0.075315 1.0000\n P P5 1.0 0.876254 0.42870399999999986 0.9246849999999996 1.0000\n P P6 1.0 0.233732 0.3905519999999999 0.405678 1.0000\n P P7 1.0 0.075014 0.082027 0.907069 1.0000\n P P8 1.0 0.872375 0.984782 0.585499 1.0000\n O O1 1.0 0.962092 0.9803919999999999 0.7741399999999997 1.0000\n O O2 1.0 0.545708 0.015394000000000014 0.9083719999999996 1.0000\n O O3 1.0 0.9768449999999999 0.893404 0.45190699999999984 1.0000\n O O4 1.0 0.734848 0.922296 0.166001 1.0000\n O O5 1.0 0.73681 0.83311 0.6353389999999997 1.0000\n O O6 1.0 0.310551 0.822989 0.46685799999999994 1.0000\n O O7 1.0 0.531964 0.69536 0.09337699999999996 1.0000\n O O8 1.0 0.245995 0.692139 0.014906 1.0000\n O O9 1.0 0.784272 0.593504 0.398977 1.0000\n O O10 1.0 0.870747 0.522305 0.718644 1.0000\n O O11 1.0 0.9151159999999999 0.592645 0.03934599999999998 1.0000\n O O12 1.0 0.581186 0.531668 0.6514909999999997 1.0000\n O O13 1.0 0.081186 0.4683319999999999 0.348509 1.0000\n O O14 1.0 0.415116 0.407355 0.9606539999999997 1.0000\n O O15 1.0 0.370747 0.4776949999999998 0.28135599999999983 1.0000\n O O16 1.0 0.284272 0.4064959999999999 0.601023 1.0000\n O O17 1.0 0.745995 0.307861 0.9850939999999997 1.0000\n O O18 1.0 0.031964 0.30464 0.906623 1.0000\n O O19 1.0 0.810551 0.17701099999999995 0.533142 1.0000\n O O20 1.0 0.23681 0.16688999999999996 0.36466099999999985 1.0000\n O O21 1.0 0.23484800000000003 0.07770399999999998 0.833999 1.0000\n O O22 1.0 0.47684499999999996 0.10659599999999998 0.548093 1.0000\n O O23 1.0 0.045708 0.9846059999999996 0.091628 1.0000\n O O24 1.0 0.462092 0.019608 0.22585999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2V2P8O24Be\n_chemical_formula_sum \"Li2 V2 P8 O24 Be1\"\n_cell_length_a 8.754209\n_cell_length_b 7.018316\n_cell_length_c 7.40438013\n_cell_angle_alpha 85.73515165999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.364715 0.653131 0.6679069999999997 1.0000\n Li Li2 1.0 0.864715 0.346869 0.332093 1.0000\n V V1 1.0 0.9284859999999999 0.772475 0.22774499999999992 1.0000\n V V2 1.0 0.428486 0.227525 0.7722549999999997 1.0000\n P P1 1.0 0.372375 0.015218000000000013 0.41450099999999984 1.0000\n P P2 1.0 0.575014 0.9179729999999998 0.092931 1.0000\n P P3 1.0 0.733732 0.6094480000000001 0.5943219999999997 1.0000\n P P4 1.0 0.376254 0.5712959999999999 0.075315 1.0000\n P P5 1.0 0.876254 0.42870399999999986 0.9246849999999996 1.0000\n P P6 1.0 0.233732 0.3905519999999999 0.405678 1.0000\n P P7 1.0 0.075014 0.082027 0.907069 1.0000\n P P8 1.0 0.872375 0.984782 0.585499 1.0000\n O O1 1.0 0.962092 0.9803919999999999 0.7741399999999997 1.0000\n O O2 1.0 0.545708 0.015394000000000014 0.9083719999999996 1.0000\n O O3 1.0 0.9768449999999999 0.893404 0.45190699999999984 1.0000\n O O4 1.0 0.734848 0.922296 0.166001 1.0000\n O O5 1.0 0.73681 0.83311 0.6353389999999997 1.0000\n O O6 1.0 0.310551 0.822989 0.46685799999999994 1.0000\n O O7 1.0 0.531964 0.69536 0.09337699999999996 1.0000\n O O8 1.0 0.245995 0.692139 0.014906 1.0000\n O O9 1.0 0.784272 0.593504 0.398977 1.0000\n O O10 1.0 0.870747 0.522305 0.718644 1.0000\n O O11 1.0 0.9151159999999999 0.592645 0.03934599999999998 1.0000\n O O12 1.0 0.581186 0.531668 0.6514909999999997 1.0000\n O O13 1.0 0.081186 0.4683319999999999 0.348509 1.0000\n O O14 1.0 0.415116 0.407355 0.9606539999999997 1.0000\n O O15 1.0 0.370747 0.4776949999999998 0.28135599999999983 1.0000\n O O16 1.0 0.284272 0.4064959999999999 0.601023 1.0000\n O O17 1.0 0.745995 0.307861 0.9850939999999997 1.0000\n O O18 1.0 0.031964 0.30464 0.906623 1.0000\n O O19 1.0 0.810551 0.17701099999999995 0.533142 1.0000\n O O20 1.0 0.23681 0.16688999999999996 0.36466099999999985 1.0000\n O O21 1.0 0.23484800000000003 0.07770399999999998 0.833999 1.0000\n O O22 1.0 0.47684499999999996 0.10659599999999998 0.548093 1.0000\n O O23 1.0 0.045708 0.9846059999999996 0.091628 1.0000\n O O24 1.0 0.462092 0.019608 0.22585999999999992 1.0000\n Be Be1 1.0 0.54574856 0.49021313000000005 0.8104578799999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91b9605f-eef8-4515-9456-2e1ec1c2bf2f", "mp_id": "mp-765591", "action_prompt": "Insert a Pa atom in the line between atoms at indices 26 and 2, and the inserted atom must be 1.37 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4P4O16\n_chemical_formula_sum \"Li4 Fe4 P4 O16\"\n_cell_length_a 5.05822604\n_cell_length_b 8.24699336\n_cell_length_c 9.06029745\n_cell_angle_alpha 89.96633369\n_cell_angle_beta 90.01279964\n_cell_angle_gamma 89.99466227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.909855 0.057542 0.601944 1.0000\n Li Li2 1.0 0.410234 0.4427099999999998 0.102306 1.0000\n Li Li3 1.0 0.9101659999999999 0.5571369999999998 0.897913 1.0000\n Li Li4 1.0 0.409881 0.942599 0.398122 1.0000\n Fe Fe1 1.0 0.513456 0.34129899999999985 0.53063 1.0000\n Fe Fe2 1.0 0.013482999999999998 0.658796 0.4693280000000001 1.0000\n Fe Fe3 1.0 0.013117999999999998 0.15880299999999992 0.030517000000000002 1.0000\n Fe Fe4 1.0 0.513247 0.8410849999999996 0.9693230000000002 1.0000\n P P1 1.0 0.565976 0.23079599999999997 0.8625520000000002 1.0000\n P P2 1.0 0.066365 0.269432 0.36224400000000007 1.0000\n P P3 1.0 0.566509 0.73061 0.637726 1.0000\n P P4 1.0 0.066147 0.769197 0.137423 1.0000\n O O1 1.0 0.671485 0.071809 0.939706 1.0000\n O O2 1.0 0.172492 0.428312 0.43917 1.0000\n O O3 1.0 0.672577 0.5717779999999999 0.5607230000000002 1.0000\n O O4 1.0 0.171433 0.928082 0.060129 1.0000\n O O5 1.0 0.195649 0.129744 0.453049 1.0000\n O O6 1.0 0.695523 0.3702919999999999 0.9533850000000001 1.0000\n O O7 1.0 0.195547 0.629572 0.04678700000000002 1.0000\n O O8 1.0 0.695718 0.870333 0.547043 1.0000\n O O9 1.0 0.263424 0.243208 0.8664060000000002 1.0000\n O O10 1.0 0.763752 0.257293 0.366318 1.0000\n O O11 1.0 0.26384 0.7427339999999998 0.6336410000000001 1.0000\n O O12 1.0 0.7634209999999999 0.756748 0.13358400000000004 1.0000\n O O13 1.0 0.671087 0.224356 0.701139 1.0000\n O O14 1.0 0.17115299999999997 0.27590699999999985 0.20074600000000006 1.0000\n O O15 1.0 0.671335 0.723995 0.799245 1.0000\n O O16 1.0 0.171126 0.775832 0.298898 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4P4O16Pa\n_chemical_formula_sum \"Li4 Fe4 P4 O16 Pa1\"\n_cell_length_a 5.05822604\n_cell_length_b 8.24699336\n_cell_length_c 9.06029745\n_cell_angle_alpha 89.96633369\n_cell_angle_beta 90.01279964\n_cell_angle_gamma 89.99466227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.909855 0.057542 0.601944 1.0000\n Li Li2 1.0 0.410234 0.4427099999999998 0.102306 1.0000\n Li Li3 1.0 0.9101659999999999 0.5571369999999998 0.897913 1.0000\n Li Li4 1.0 0.409881 0.942599 0.398122 1.0000\n Fe Fe1 1.0 0.513456 0.34129899999999985 0.53063 1.0000\n Fe Fe2 1.0 0.013482999999999998 0.658796 0.4693280000000001 1.0000\n Fe Fe3 1.0 0.013117999999999998 0.15880299999999992 0.030517000000000002 1.0000\n Fe Fe4 1.0 0.513247 0.8410849999999996 0.9693230000000002 1.0000\n P P1 1.0 0.565976 0.23079599999999997 0.8625520000000002 1.0000\n P P2 1.0 0.066365 0.269432 0.36224400000000007 1.0000\n P P3 1.0 0.566509 0.73061 0.637726 1.0000\n P P4 1.0 0.066147 0.769197 0.137423 1.0000\n O O1 1.0 0.671485 0.071809 0.939706 1.0000\n O O2 1.0 0.172492 0.428312 0.43917 1.0000\n O O3 1.0 0.672577 0.5717779999999999 0.5607230000000002 1.0000\n O O4 1.0 0.171433 0.928082 0.060129 1.0000\n O O5 1.0 0.195649 0.129744 0.453049 1.0000\n O O6 1.0 0.695523 0.3702919999999999 0.9533850000000001 1.0000\n O O7 1.0 0.195547 0.629572 0.04678700000000002 1.0000\n O O8 1.0 0.695718 0.870333 0.547043 1.0000\n O O9 1.0 0.263424 0.243208 0.8664060000000002 1.0000\n O O10 1.0 0.763752 0.257293 0.366318 1.0000\n O O11 1.0 0.26384 0.7427339999999998 0.6336410000000001 1.0000\n O O12 1.0 0.7634209999999999 0.756748 0.13358400000000004 1.0000\n O O13 1.0 0.671087 0.224356 0.701139 1.0000\n O O14 1.0 0.17115299999999997 0.27590699999999985 0.20074600000000006 1.0000\n O O15 1.0 0.671335 0.723995 0.799245 1.0000\n O O16 1.0 0.171126 0.775832 0.298898 1.0000\n Pa Pa1 1.0 0.8315906009999999 0.6120332819999998 0.865451228 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1115fa18-ea58-4968-affe-071c4b5bedc8", "mp_id": "mp-571242", "action_prompt": "Insert a Po atom in the line between atoms at indices 27 and 1, and the inserted atom must be 2.32 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Co4Cl16\n_chemical_formula_sum \"Rb8 Co4 Cl16\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Co4Cl16Po\n_chemical_formula_sum \"Rb8 Co4 Cl16 Po1\"\n_cell_length_a 7.387085\n_cell_length_b 9.38057\n_cell_length_c 12.932925\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.250549 0.488938 0.17839399999999994 1.0000\n Rb Rb2 1.0 0.251587 0.6303679999999998 0.590936 1.0000\n Rb Rb3 1.0 0.751587 0.8696319999999998 0.090936 1.0000\n Rb Rb4 1.0 0.751587 0.36963199999999985 0.40906399999999987 1.0000\n Rb Rb5 1.0 0.251587 0.130368 0.9090639999999998 1.0000\n Rb Rb6 1.0 0.7505490000000004 0.011062 0.6783939999999999 1.0000\n Rb Rb7 1.0 0.250549 0.988938 0.321606 1.0000\n Rb Rb8 1.0 0.7505490000000004 0.511062 0.8216059999999996 1.0000\n Co Co1 1.0 0.250979 0.723456 0.9216819999999998 1.0000\n Co Co2 1.0 0.7509790000000003 0.276544 0.078318 1.0000\n Co Co3 1.0 0.250979 0.22345599999999996 0.5783179999999999 1.0000\n Co Co4 1.0 0.7509790000000003 0.7765439999999998 0.421682 1.0000\n Cl Cl1 1.0 0.755296 0.17744 0.918424 1.0000\n Cl Cl2 1.0 0.500998 0.187339 0.154386 1.0000\n Cl Cl3 1.0 0.755296 0.6774399999999998 0.5815759999999999 1.0000\n Cl Cl4 1.0 0.500998 0.6873389999999999 0.345614 1.0000\n Cl Cl5 1.0 0.0009980000000000002 0.312661 0.654386 1.0000\n Cl Cl6 1.0 0.0009980000000000002 0.812661 0.845614 1.0000\n Cl Cl7 1.0 0.7563910000000004 0.51603 0.080697 1.0000\n Cl Cl8 1.0 0.256391 0.9839699999999999 0.5806969999999999 1.0000\n Cl Cl9 1.0 0.256391 0.48397 0.9193029999999999 1.0000\n Cl Cl10 1.0 0.4932 0.8071 0.835247 1.0000\n Cl Cl11 1.0 0.9932000000000003 0.1928999999999999 0.164753 1.0000\n Cl Cl12 1.0 0.7563910000000004 0.01603 0.419303 1.0000\n Cl Cl13 1.0 0.255296 0.82256 0.081576 1.0000\n Cl Cl14 1.0 0.9932000000000003 0.6928999999999997 0.335247 1.0000\n Cl Cl15 1.0 0.4932 0.30709999999999993 0.664753 1.0000\n Cl Cl16 1.0 0.255296 0.32255999999999985 0.418424 1.0000\n Po Po1 1.0 0.25293707600000004 0.5183258879999998 0.528141632 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4af95580-3dd5-46a7-a066-279476b9b3d1", "mp_id": "mp-1202898", "action_prompt": "Insert a Zn atom in the line between atoms at indices 29 and 35, and the inserted atom must be 4.17 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural In4As8N4O28\n_chemical_formula_sum \"In4 As8 N4 O28\"\n_cell_length_a 7.972815\n_cell_length_b 8.74179331\n_cell_length_c 10.948333010000002\n_cell_angle_alpha 87.01058685000001\n_cell_angle_beta 85.01541869\n_cell_angle_gamma 73.74469812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23191500000000004 0.275082 0.564209 1.0000\n In In2 1.0 0.7680850000000007 0.724918 0.435791 1.0000\n In In3 1.0 0.749391 0.21721 0.11428899999999999 1.0000\n In In4 1.0 0.2506090000000001 0.7827899999999999 0.8857109999999999 1.0000\n As As1 1.0 0.928198 0.338069 0.343574 1.0000\n As As2 1.0 0.07180200000000003 0.661931 0.656426 1.0000\n As As3 1.0 0.653188 0.15095899999999998 0.43091 1.0000\n As As4 1.0 0.346812 0.849041 0.56909 1.0000\n As As5 1.0 0.37445300000000004 0.347623 0.9322389999999999 1.0000\n As As6 1.0 0.6255470000000003 0.652377 0.067761 1.0000\n As As7 1.0 0.05765500000000003 0.202829 0.8723569999999999 1.0000\n As As8 1.0 0.9423450000000007 0.797171 0.127643 1.0000\n N N1 1.0 0.331555 0.552576 0.31839399999999995 1.0000\n N N2 1.0 0.668445 0.44742399999999993 0.681606 1.0000\n N N3 1.0 0.6272450000000004 0.016455000000000004 0.7875129999999999 1.0000\n N N4 1.0 0.37275499999999995 0.983545 0.212487 1.0000\n O O1 1.0 0.774721 0.5184659999999998 0.33913199999999993 1.0000\n O O2 1.0 0.22527900000000015 0.4815340000000001 0.6608679999999999 1.0000\n O O3 1.0 0.11338200000000014 0.355361 0.400143 1.0000\n O O4 1.0 0.8866180000000006 0.644639 0.5998569999999999 1.0000\n O O5 1.0 0.9650950000000006 0.250125 0.20384699999999997 1.0000\n O O6 1.0 0.03490500000000012 0.7498749999999996 0.7961529999999999 1.0000\n O O7 1.0 0.849255 0.207147 0.4498189999999999 1.0000\n O O8 1.0 0.15074500000000013 0.792853 0.550181 1.0000\n O O9 1.0 0.70043 0.9630719999999999 0.49347299999999994 1.0000\n O O10 1.0 0.29957000000000017 0.03692799999999998 0.506527 1.0000\n O O11 1.0 0.49670100000000034 0.277315 0.5220959999999999 1.0000\n O O12 1.0 0.5032990000000004 0.722685 0.477904 1.0000\n O O13 1.0 0.6088590000000004 0.16895699999999997 0.27997 1.0000\n O O14 1.0 0.39114100000000007 0.831043 0.7200299999999998 1.0000\n O O15 1.0 0.407189 0.524027 0.892526 1.0000\n O O16 1.0 0.5928110000000001 0.4759729999999999 0.107474 1.0000\n O O17 1.0 0.48850699999999997 0.218969 0.034872 1.0000\n O O18 1.0 0.5114930000000005 0.781031 0.965128 1.0000\n O O19 1.0 0.517486 0.127303 0.763886 1.0000\n O O20 1.0 0.482514 0.872697 0.236114 1.0000\n O O21 1.0 0.153204 0.352847 0.930708 1.0000\n O O22 1.0 0.8467959999999999 0.647153 0.06929199999999999 1.0000\n O O23 1.0 0.17801700000000004 0.029430999999999995 0.934234 1.0000\n O O24 1.0 0.821983 0.9705689999999999 0.06576599999999999 1.0000\n O O25 1.0 0.8478530000000005 0.272908 0.93256 1.0000\n O O26 1.0 0.15214700000000017 0.727092 0.06744 1.0000\n O O27 1.0 0.070733 0.214789 0.717429 1.0000\n O O28 1.0 0.9292670000000001 0.785211 0.282571 1.0000\n", "output": "data_image0\n_chemical_formula_structural In4As8N4O28Zn\n_chemical_formula_sum \"In4 As8 N4 O28 Zn1\"\n_cell_length_a 7.972815\n_cell_length_b 8.74179331\n_cell_length_c 10.948333010000002\n_cell_angle_alpha 87.01058685000001\n_cell_angle_beta 85.01541869\n_cell_angle_gamma 73.74469812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.23191500000000004 0.275082 0.564209 1.0000\n In In2 1.0 0.7680850000000007 0.724918 0.435791 1.0000\n In In3 1.0 0.749391 0.21721 0.11428899999999999 1.0000\n In In4 1.0 0.2506090000000001 0.7827899999999999 0.8857109999999999 1.0000\n As As1 1.0 0.928198 0.338069 0.343574 1.0000\n As As2 1.0 0.07180200000000003 0.661931 0.656426 1.0000\n As As3 1.0 0.653188 0.15095899999999998 0.43091 1.0000\n As As4 1.0 0.346812 0.849041 0.56909 1.0000\n As As5 1.0 0.37445300000000004 0.347623 0.9322389999999999 1.0000\n As As6 1.0 0.6255470000000003 0.652377 0.067761 1.0000\n As As7 1.0 0.05765500000000003 0.202829 0.8723569999999999 1.0000\n As As8 1.0 0.9423450000000007 0.797171 0.127643 1.0000\n N N1 1.0 0.331555 0.552576 0.31839399999999995 1.0000\n N N2 1.0 0.668445 0.44742399999999993 0.681606 1.0000\n N N3 1.0 0.6272450000000004 0.016455000000000004 0.7875129999999999 1.0000\n N N4 1.0 0.37275499999999995 0.983545 0.212487 1.0000\n O O1 1.0 0.774721 0.5184659999999998 0.33913199999999993 1.0000\n O O2 1.0 0.22527900000000015 0.4815340000000001 0.6608679999999999 1.0000\n O O3 1.0 0.11338200000000014 0.355361 0.400143 1.0000\n O O4 1.0 0.8866180000000006 0.644639 0.5998569999999999 1.0000\n O O5 1.0 0.9650950000000006 0.250125 0.20384699999999997 1.0000\n O O6 1.0 0.03490500000000012 0.7498749999999996 0.7961529999999999 1.0000\n O O7 1.0 0.849255 0.207147 0.4498189999999999 1.0000\n O O8 1.0 0.15074500000000013 0.792853 0.550181 1.0000\n O O9 1.0 0.70043 0.9630719999999999 0.49347299999999994 1.0000\n O O10 1.0 0.29957000000000017 0.03692799999999998 0.506527 1.0000\n O O11 1.0 0.49670100000000034 0.277315 0.5220959999999999 1.0000\n O O12 1.0 0.5032990000000004 0.722685 0.477904 1.0000\n O O13 1.0 0.6088590000000004 0.16895699999999997 0.27997 1.0000\n O O14 1.0 0.39114100000000007 0.831043 0.7200299999999998 1.0000\n O O15 1.0 0.407189 0.524027 0.892526 1.0000\n O O16 1.0 0.5928110000000001 0.4759729999999999 0.107474 1.0000\n O O17 1.0 0.48850699999999997 0.218969 0.034872 1.0000\n O O18 1.0 0.5114930000000005 0.781031 0.965128 1.0000\n O O19 1.0 0.517486 0.127303 0.763886 1.0000\n O O20 1.0 0.482514 0.872697 0.236114 1.0000\n O O21 1.0 0.153204 0.352847 0.930708 1.0000\n O O22 1.0 0.8467959999999999 0.647153 0.06929199999999999 1.0000\n O O23 1.0 0.17801700000000004 0.029430999999999995 0.934234 1.0000\n O O24 1.0 0.821983 0.9705689999999999 0.06576599999999999 1.0000\n O O25 1.0 0.8478530000000005 0.272908 0.93256 1.0000\n O O26 1.0 0.15214700000000017 0.727092 0.06744 1.0000\n O O27 1.0 0.070733 0.214789 0.717429 1.0000\n O O28 1.0 0.9292670000000001 0.785211 0.282571 1.0000\n Zn Zn1 1.0 0.46305155099999984 0.8638246980000001 0.3391881079999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "470e1617-a6a0-45e1-9836-4718924cb78a", "mp_id": "mp-1098369", "action_prompt": "Insert a Tl atom in the line between atoms at indices 45 and 7, and the inserted atom must be 0.83 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30TiCrO32\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30TiCrO32Tl\n_chemical_formula_sum \"Mg30 Ti1 Cr1 O32 Tl1\"\n_cell_length_a 8.596304\n_cell_length_b 8.514833\n_cell_length_c 8.514833\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250756 0.250756 1.0000\n Mg Mg8 1.0 0.0 0.250756 0.749244 1.0000\n Mg Mg9 1.0 0.0 0.749244 0.250756 1.0000\n Mg Mg10 1.0 0.0 0.749244 0.749244 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.250061 0.250061 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.250061 0.749939 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.749939 0.250061 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.749939 0.749939 1.0000\n Mg Mg15 1.0 0.251135 0.0 0.249689 1.0000\n Mg Mg16 1.0 0.251135 0.0 0.750311 1.0000\n Mg Mg17 1.0 0.251682 0.4999999999999999 0.25016 1.0000\n Mg Mg18 1.0 0.251682 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg19 1.0 0.748865 0.0 0.249689 1.0000\n Mg Mg20 1.0 0.748865 0.0 0.750311 1.0000\n Mg Mg21 1.0 0.748318 0.4999999999999999 0.25016 1.0000\n Mg Mg22 1.0 0.748318 0.4999999999999999 0.7498400000000001 1.0000\n Mg Mg23 1.0 0.251135 0.249689 0.0 1.0000\n Mg Mg24 1.0 0.251682 0.25016 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.251135 0.750311 0.0 1.0000\n Mg Mg26 1.0 0.251682 0.7498400000000001 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.748865 0.249689 0.0 1.0000\n Mg Mg28 1.0 0.748318 0.25016 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.748865 0.750311 0.0 1.0000\n Mg Mg30 1.0 0.748318 0.7498400000000001 0.4999999999999999 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.258901 0.0 0.0 1.0000\n O O2 1.0 0.249914 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.249914 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.262462 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.741099 0.0 0.0 1.0000\n O O6 1.0 0.750086 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.750086 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.737538 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.248909 0.249709 0.249709 1.0000\n O O10 1.0 0.248909 0.249709 0.750291 1.0000\n O O11 1.0 0.248909 0.750291 0.249709 1.0000\n O O12 1.0 0.248909 0.750291 0.750291 1.0000\n O O13 1.0 0.751091 0.249709 0.249709 1.0000\n O O14 1.0 0.751091 0.249709 0.750291 1.0000\n O O15 1.0 0.751091 0.750291 0.249709 1.0000\n O O16 1.0 0.751091 0.750291 0.750291 1.0000\n O O17 1.0 0.0 0.0 0.253005 1.0000\n O O18 1.0 0.0 0.0 0.746995 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.24718899999999996 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752811 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.25079 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.74921 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.248295 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751705 1.0000\n O O25 1.0 0.0 0.253005 0.0 1.0000\n O O26 1.0 0.0 0.24718899999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.746995 0.0 1.0000\n O O28 1.0 0.0 0.752811 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.25079 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.248295 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.74921 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.751705 0.4999999999999999 1.0000\n Tl Tl1 1.0 0.654951352 0.249843016 0.7501569840000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77f3e416-55ee-490e-b2ce-f832ebed798b", "mp_id": "mp-756331", "action_prompt": "Insert a Md atom in the line between atoms at indices 4 and 18, and the inserted atom must be 0.44 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti3Co5O16\n_chemical_formula_sum \"Li4 Ti3 Co5 O16\"\n_cell_length_a 5.72685104\n_cell_length_b 5.726851039999999\n_cell_length_c 9.31004518\n_cell_angle_alpha 89.68678152000001\n_cell_angle_beta 89.68678152000001\n_cell_angle_gamma 60.89370059999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6711000000000001 0.6711 0.8884269999999999 1.0000\n Li Li2 1.0 0.987985 0.9879850000000001 0.994689 1.0000\n Li Li3 1.0 0.993914 0.993914 0.49911 1.0000\n Li Li4 1.0 0.337168 0.337168 0.395715 1.0000\n Ti Ti1 1.0 0.832908 0.339138 0.212011 1.0000\n Ti Ti2 1.0 0.33913799999999994 0.832908 0.212011 1.0000\n Ti Ti3 1.0 0.170483 0.170483 0.712701 1.0000\n Co Co1 1.0 0.6671740000000002 0.6671740000000002 0.48477699999999996 1.0000\n Co Co2 1.0 0.8265960000000004 0.826596 0.214071 1.0000\n Co Co3 1.0 0.336319 0.336319 0.979143 1.0000\n Co Co4 1.0 0.66187 0.166971 0.708931 1.0000\n Co Co5 1.0 0.16697100000000004 0.66187 0.708931 1.0000\n O O1 1.0 0.8286540000000001 0.335882 0.602833 1.0000\n O O2 1.0 0.524189 0.524189 0.345268 1.0000\n O O3 1.0 0.6653030000000001 0.665303 0.097757 1.0000\n O O4 1.0 0.9953409999999998 0.9953410000000001 0.310692 1.0000\n O O5 1.0 0.994201 0.9942010000000001 0.807239 1.0000\n O O6 1.0 0.335882 0.8286540000000001 0.602833 1.0000\n O O7 1.0 0.9582680000000002 0.52654 0.34679899999999997 1.0000\n O O8 1.0 0.5265399999999999 0.9582680000000001 0.34679899999999997 1.0000\n O O9 1.0 0.170811 0.170811 0.100815 1.0000\n O O10 1.0 0.8332890000000001 0.833289 0.608329 1.0000\n O O11 1.0 0.48466000000000004 0.044923000000000005 0.8431949999999999 1.0000\n O O12 1.0 0.04492299999999999 0.48466000000000004 0.8431949999999999 1.0000\n O O13 1.0 0.33741500000000013 0.337415 0.601996 1.0000\n O O14 1.0 0.664908 0.171593 0.102505 1.0000\n O O15 1.0 0.479519 0.479519 0.833144 1.0000\n O O16 1.0 0.171593 0.664908 0.102505 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti3Co5O16Md\n_chemical_formula_sum \"Li4 Ti3 Co5 O16 Md1\"\n_cell_length_a 5.72685104\n_cell_length_b 5.726851039999999\n_cell_length_c 9.31004518\n_cell_angle_alpha 89.68678152000001\n_cell_angle_beta 89.68678152000001\n_cell_angle_gamma 60.89370059999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6711000000000001 0.6711 0.8884269999999999 1.0000\n Li Li2 1.0 0.987985 0.9879850000000001 0.994689 1.0000\n Li Li3 1.0 0.993914 0.993914 0.49911 1.0000\n Li Li4 1.0 0.337168 0.337168 0.395715 1.0000\n Ti Ti1 1.0 0.832908 0.339138 0.212011 1.0000\n Ti Ti2 1.0 0.33913799999999994 0.832908 0.212011 1.0000\n Ti Ti3 1.0 0.170483 0.170483 0.712701 1.0000\n Co Co1 1.0 0.6671740000000002 0.6671740000000002 0.48477699999999996 1.0000\n Co Co2 1.0 0.8265960000000004 0.826596 0.214071 1.0000\n Co Co3 1.0 0.336319 0.336319 0.979143 1.0000\n Co Co4 1.0 0.66187 0.166971 0.708931 1.0000\n Co Co5 1.0 0.16697100000000004 0.66187 0.708931 1.0000\n O O1 1.0 0.8286540000000001 0.335882 0.602833 1.0000\n O O2 1.0 0.524189 0.524189 0.345268 1.0000\n O O3 1.0 0.6653030000000001 0.665303 0.097757 1.0000\n O O4 1.0 0.9953409999999998 0.9953410000000001 0.310692 1.0000\n O O5 1.0 0.994201 0.9942010000000001 0.807239 1.0000\n O O6 1.0 0.335882 0.8286540000000001 0.602833 1.0000\n O O7 1.0 0.9582680000000002 0.52654 0.34679899999999997 1.0000\n O O8 1.0 0.5265399999999999 0.9582680000000001 0.34679899999999997 1.0000\n O O9 1.0 0.170811 0.170811 0.100815 1.0000\n O O10 1.0 0.8332890000000001 0.833289 0.608329 1.0000\n O O11 1.0 0.48466000000000004 0.044923000000000005 0.8431949999999999 1.0000\n O O12 1.0 0.04492299999999999 0.48466000000000004 0.8431949999999999 1.0000\n O O13 1.0 0.33741500000000013 0.337415 0.601996 1.0000\n O O14 1.0 0.664908 0.171593 0.102505 1.0000\n O O15 1.0 0.479519 0.479519 0.833144 1.0000\n O O16 1.0 0.171593 0.664908 0.102505 1.0000\n Md Md1 1.0 0.8604872000000001 0.38036644000000003 0.24166435999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d71ec747-9d3b-46c3-995d-8e93421ceb19", "mp_id": "mp-1225219", "action_prompt": "Insert a Es atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.14 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural EuAl8SiAu4\n_chemical_formula_sum \"Eu1 Al8 Si1 Au4\"\n_cell_length_a 4.294821\n_cell_length_b 4.294821\n_cell_length_c 14.472911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.005788 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.81283 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.81283 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.18974300000000002 1.0000\n Al Al4 1.0 0.0 0.4999999999999999 0.18974300000000002 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.6032210000000003 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.6032210000000003 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.3961720000000001 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.3961720000000001 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.08279100000000005 1.0000\n Au Au1 1.0 0.4999999999999999 0.4999999999999999 0.49929100000000015 1.0000\n Au Au2 1.0 0.0 0.0 0.705757 1.0000\n Au Au3 1.0 0.0 0.0 0.2902120000000002 1.0000\n Au Au4 1.0 0.4999999999999999 0.4999999999999999 0.9122300000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural EuAl8SiAu4Es\n_chemical_formula_sum \"Eu1 Al8 Si1 Au4 Es1\"\n_cell_length_a 4.294821\n_cell_length_b 4.294821\n_cell_length_c 14.472911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.0 0.0 0.005788 1.0000\n Al Al1 1.0 0.4999999999999999 0.0 0.81283 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.81283 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.18974300000000002 1.0000\n Al Al4 1.0 0.0 0.4999999999999999 0.18974300000000002 1.0000\n Al Al5 1.0 0.4999999999999999 0.0 0.6032210000000003 1.0000\n Al Al6 1.0 0.0 0.4999999999999999 0.6032210000000003 1.0000\n Al Al7 1.0 0.4999999999999999 0.0 0.3961720000000001 1.0000\n Al Al8 1.0 0.0 0.4999999999999999 0.3961720000000001 1.0000\n Si Si1 1.0 0.4999999999999999 0.4999999999999999 0.08279100000000005 1.0000\n Au Au1 1.0 0.4999999999999999 0.4999999999999999 0.49929100000000015 1.0000\n Au Au2 1.0 0.0 0.0 0.705757 1.0000\n Au Au3 1.0 0.0 0.0 0.2902120000000002 1.0000\n Au Au4 1.0 0.4999999999999999 0.4999999999999999 0.9122300000000003 1.0000\n Es Es1 1.0 0.4034999999999999 0.4999999999999999 0.10343273600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1db3cb8-1365-4ee5-994c-4d1b48233960", "mp_id": "mp-753611", "action_prompt": "Insert a Te atom in the line between atoms at indices 9 and 16, and the inserted atom must be 2.31 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural P4Cl12O4\n_chemical_formula_sum \"P4 Cl12 O4\"\n_cell_length_a 5.969239\n_cell_length_b 9.504725\n_cell_length_c 12.104269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.86804 0.759309 0.179279 1.0000\n P P2 1.0 0.36804 0.259309 0.320721 1.0000\n P P3 1.0 0.86804 0.740691 0.679279 1.0000\n P P4 1.0 0.36804 0.240691 0.820721 1.0000\n Cl Cl1 1.0 0.095583 0.75023 0.057319 1.0000\n Cl Cl2 1.0 0.672864 0.923313 0.137213 1.0000\n Cl Cl3 1.0 0.674506 0.589492 0.153932 1.0000\n Cl Cl4 1.0 0.174506 0.089492 0.346068 1.0000\n Cl Cl5 1.0 0.172864 0.42331300000000005 0.362787 1.0000\n Cl Cl6 1.0 0.595583 0.25023 0.44268099999999994 1.0000\n Cl Cl7 1.0 0.095583 0.74977 0.557319 1.0000\n Cl Cl8 1.0 0.672864 0.576687 0.637213 1.0000\n Cl Cl9 1.0 0.674506 0.910508 0.653932 1.0000\n Cl Cl10 1.0 0.174506 0.410508 0.8460679999999999 1.0000\n Cl Cl11 1.0 0.172864 0.076687 0.862787 1.0000\n Cl Cl12 1.0 0.595583 0.24977 0.9426809999999998 1.0000\n O O1 1.0 0.462976 0.268792 0.20868399999999998 1.0000\n O O2 1.0 0.9629760000000002 0.768792 0.291316 1.0000\n O O3 1.0 0.462976 0.231208 0.708684 1.0000\n O O4 1.0 0.9629760000000002 0.731208 0.7913159999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural P4Cl12O4Te\n_chemical_formula_sum \"P4 Cl12 O4 Te1\"\n_cell_length_a 5.969239\n_cell_length_b 9.504725\n_cell_length_c 12.104269\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0 0.86804 0.759309 0.179279 1.0000\n P P2 1.0 0.36804 0.259309 0.320721 1.0000\n P P3 1.0 0.86804 0.740691 0.679279 1.0000\n P P4 1.0 0.36804 0.240691 0.820721 1.0000\n Cl Cl1 1.0 0.095583 0.75023 0.057319 1.0000\n Cl Cl2 1.0 0.672864 0.923313 0.137213 1.0000\n Cl Cl3 1.0 0.674506 0.589492 0.153932 1.0000\n Cl Cl4 1.0 0.174506 0.089492 0.346068 1.0000\n Cl Cl5 1.0 0.172864 0.42331300000000005 0.362787 1.0000\n Cl Cl6 1.0 0.595583 0.25023 0.44268099999999994 1.0000\n Cl Cl7 1.0 0.095583 0.74977 0.557319 1.0000\n Cl Cl8 1.0 0.672864 0.576687 0.637213 1.0000\n Cl Cl9 1.0 0.674506 0.910508 0.653932 1.0000\n Cl Cl10 1.0 0.174506 0.410508 0.8460679999999999 1.0000\n Cl Cl11 1.0 0.172864 0.076687 0.862787 1.0000\n Cl Cl12 1.0 0.595583 0.24977 0.9426809999999998 1.0000\n O O1 1.0 0.462976 0.268792 0.20868399999999998 1.0000\n O O2 1.0 0.9629760000000002 0.768792 0.291316 1.0000\n O O3 1.0 0.462976 0.231208 0.708684 1.0000\n O O4 1.0 0.9629760000000002 0.731208 0.7913159999999999 1.0000\n Te Te1 1.0 0.491751719 0.264764046 0.259461349 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4ee5d99-4304-4e43-8ef7-64813d80ee05", "mp_id": "mp-567566", "action_prompt": "Insert a Cf atom in the line between atoms at indices 15 and 2, and the inserted atom must be 2.09 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho7FeI12\n_chemical_formula_sum \"Ho7 Fe1 I12\"\n_cell_length_a 9.63303313\n_cell_length_b 9.63303336\n_cell_length_c 9.633033229999999\n_cell_angle_alpha 107.05682541\n_cell_angle_beta 107.05682423\n_cell_angle_gamma 107.05683085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.78761855 0.52042128 0.59023077 1.0000\n Ho Ho2 1.0 0.40976923000000004 0.21238144999999997 0.47957872 1.0000\n Ho Ho3 1.0 0.47957871999999996 0.40976923 0.21238144999999992 1.0000\n Ho Ho4 1.0 0.59023077 0.78761855 0.52042128 1.0000\n Ho Ho5 1.0 0.0 0.0 0.0 1.0000\n Ho Ho6 1.0 0.52042128 0.59023077 0.78761855 1.0000\n Ho Ho7 1.0 0.21238145 0.47957871999999996 0.40976923 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n I I1 1.0 0.6591164300000001 0.9640911299999999 0.88624847 1.0000\n I I2 1.0 0.7278948 0.17803406000000002 0.57255863 1.0000\n I I3 1.0 0.88624847 0.65911643 0.9640911300000001 1.0000\n I I4 1.0 0.2721052 0.82196594 0.42744137 1.0000\n I I5 1.0 0.17803406 0.57255863 0.7278948 1.0000\n I I6 1.0 0.035908869999999996 0.11375152999999999 0.34088357 1.0000\n I I7 1.0 0.57255863 0.7278948 0.1780340599999999 1.0000\n I I8 1.0 0.11375153000000002 0.34088357 0.03590887 1.0000\n I I9 1.0 0.8219659400000001 0.42744136999999993 0.2721052 1.0000\n I I10 1.0 0.42744137 0.2721052 0.82196594 1.0000\n I I11 1.0 0.9640911300000001 0.8862484699999998 0.65911643 1.0000\n I I12 1.0 0.34088356999999997 0.03590886999999999 0.11375152999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho7FeI12Cf\n_chemical_formula_sum \"Ho7 Fe1 I12 Cf1\"\n_cell_length_a 9.63303313\n_cell_length_b 9.63303336\n_cell_length_c 9.633033229999999\n_cell_angle_alpha 107.05682541\n_cell_angle_beta 107.05682423\n_cell_angle_gamma 107.05683085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.78761855 0.52042128 0.59023077 1.0000\n Ho Ho2 1.0 0.40976923000000004 0.21238144999999997 0.47957872 1.0000\n Ho Ho3 1.0 0.47957871999999996 0.40976923 0.21238144999999992 1.0000\n Ho Ho4 1.0 0.59023077 0.78761855 0.52042128 1.0000\n Ho Ho5 1.0 0.0 0.0 0.0 1.0000\n Ho Ho6 1.0 0.52042128 0.59023077 0.78761855 1.0000\n Ho Ho7 1.0 0.21238145 0.47957871999999996 0.40976923 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n I I1 1.0 0.6591164300000001 0.9640911299999999 0.88624847 1.0000\n I I2 1.0 0.7278948 0.17803406000000002 0.57255863 1.0000\n I I3 1.0 0.88624847 0.65911643 0.9640911300000001 1.0000\n I I4 1.0 0.2721052 0.82196594 0.42744137 1.0000\n I I5 1.0 0.17803406 0.57255863 0.7278948 1.0000\n I I6 1.0 0.035908869999999996 0.11375152999999999 0.34088357 1.0000\n I I7 1.0 0.57255863 0.7278948 0.1780340599999999 1.0000\n I I8 1.0 0.11375153000000002 0.34088357 0.03590887 1.0000\n I I9 1.0 0.8219659400000001 0.42744136999999993 0.2721052 1.0000\n I I10 1.0 0.42744137 0.2721052 0.82196594 1.0000\n I I11 1.0 0.9640911300000001 0.8862484699999998 0.65911643 1.0000\n I I12 1.0 0.34088356999999997 0.03590886999999999 0.11375152999999996 1.0000\n Cf Cf1 1.0 0.35336833945 0.38600367729999996 0.1514984099 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "56c041b4-3b9b-4596-a765-55ee0e2a351d", "mp_id": "mp-28198", "action_prompt": "Insert a Rg atom in the line between atoms at indices 19 and 25, and the inserted atom must be 3.27 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb6In6I24\n_chemical_formula_sum \"Rb6 In6 I24\"\n_cell_length_a 14.75622459\n_cell_length_b 14.75622459\n_cell_length_c 14.75622438\n_cell_angle_alpha 115.16539673\n_cell_angle_beta 115.16539673\n_cell_angle_gamma 115.16540856\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.8768082399999997 0.68933429 0.09442437 1.0000\n Rb Rb2 1.0 0.09442437000000012 0.8768082400000001 0.6893342900000001 1.0000\n Rb Rb3 1.0 0.6893342900000001 0.0944243700000001 0.8768082400000001 1.0000\n Rb Rb4 1.0 0.1893342900000002 0.3768082400000003 0.5944243700000003 1.0000\n Rb Rb5 1.0 0.59442437 0.1893342900000001 0.3768082400000001 1.0000\n Rb Rb6 1.0 0.37680824 0.59442437 0.18933429000000002 1.0000\n In In1 1.0 0.8635597099999996 0.07521980999999997 0.68119971 1.0000\n In In2 1.0 0.68119971 0.86355971 0.07521981 1.0000\n In In3 1.0 0.07521981000000005 0.68119971 0.86355971 1.0000\n In In4 1.0 0.57521981 0.36355971 0.18119971 1.0000\n In In5 1.0 0.18119971000000012 0.5752198100000002 0.3635597100000001 1.0000\n In In6 1.0 0.3635597099999998 0.18119971 0.57521981 1.0000\n I I1 1.0 0.96821745 0.11778816000000017 0.91501267 1.0000\n I I2 1.0 0.91501267 0.9682174500000001 0.11778816 1.0000\n I I3 1.0 0.11778816000000018 0.9150126700000003 0.9682174500000001 1.0000\n I I4 1.0 0.6177881599999997 0.46821745 0.41501267 1.0000\n I I5 1.0 0.4150126699999998 0.61778816 0.46821745 1.0000\n I I6 1.0 0.46821745 0.41501267000000014 0.61778816 1.0000\n I I7 1.0 0.07484673999999987 0.33245926000000003 0.78138582 1.0000\n I I8 1.0 0.78138582 0.07484673999999998 0.33245926 1.0000\n I I9 1.0 0.33245926 0.78138582 0.07484674 1.0000\n I I10 1.0 0.8324592599999997 0.57484674 0.28138582 1.0000\n I I11 1.0 0.28138582 0.8324592600000003 0.57484674 1.0000\n I I12 1.0 0.5748467400000002 0.28138582000000034 0.8324592600000003 1.0000\n I I13 1.0 0.61287718 0.007228120000000033 0.54685046 1.0000\n I I14 1.0 0.54685046 0.61287718 0.007228120000000001 1.0000\n I I15 1.0 0.007228119999999956 0.54685046 0.61287718 1.0000\n I I16 1.0 0.5072281199999998 0.11287718 0.04685046 1.0000\n I I17 1.0 0.046850460000000003 0.50722812 0.11287718 1.0000\n I I18 1.0 0.11287717999999991 0.04685046000000001 0.50722812 1.0000\n I I19 1.0 0.78990506 0.84120681 0.47207414000000003 1.0000\n I I20 1.0 0.47207414000000003 0.7899050600000003 0.8412068100000002 1.0000\n I I21 1.0 0.8412068099999997 0.47207414000000003 0.78990506 1.0000\n I I22 1.0 0.34120680999999997 0.28990506000000005 0.9720741400000001 1.0000\n I I23 1.0 0.9720741399999998 0.34120681000000014 0.28990506 1.0000\n I I24 1.0 0.28990506 0.9720741400000001 0.34120681 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb6In6I24Rg\n_chemical_formula_sum \"Rb6 In6 I24 Rg1\"\n_cell_length_a 14.75622459\n_cell_length_b 14.75622459\n_cell_length_c 14.75622438\n_cell_angle_alpha 115.16539673\n_cell_angle_beta 115.16539673\n_cell_angle_gamma 115.16540856\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.8768082399999997 0.68933429 0.09442437 1.0000\n Rb Rb2 1.0 0.09442437000000012 0.8768082400000001 0.6893342900000001 1.0000\n Rb Rb3 1.0 0.6893342900000001 0.0944243700000001 0.8768082400000001 1.0000\n Rb Rb4 1.0 0.1893342900000002 0.3768082400000003 0.5944243700000003 1.0000\n Rb Rb5 1.0 0.59442437 0.1893342900000001 0.3768082400000001 1.0000\n Rb Rb6 1.0 0.37680824 0.59442437 0.18933429000000002 1.0000\n In In1 1.0 0.8635597099999996 0.07521980999999997 0.68119971 1.0000\n In In2 1.0 0.68119971 0.86355971 0.07521981 1.0000\n In In3 1.0 0.07521981000000005 0.68119971 0.86355971 1.0000\n In In4 1.0 0.57521981 0.36355971 0.18119971 1.0000\n In In5 1.0 0.18119971000000012 0.5752198100000002 0.3635597100000001 1.0000\n In In6 1.0 0.3635597099999998 0.18119971 0.57521981 1.0000\n I I1 1.0 0.96821745 0.11778816000000017 0.91501267 1.0000\n I I2 1.0 0.91501267 0.9682174500000001 0.11778816 1.0000\n I I3 1.0 0.11778816000000018 0.9150126700000003 0.9682174500000001 1.0000\n I I4 1.0 0.6177881599999997 0.46821745 0.41501267 1.0000\n I I5 1.0 0.4150126699999998 0.61778816 0.46821745 1.0000\n I I6 1.0 0.46821745 0.41501267000000014 0.61778816 1.0000\n I I7 1.0 0.07484673999999987 0.33245926000000003 0.78138582 1.0000\n I I8 1.0 0.78138582 0.07484673999999998 0.33245926 1.0000\n I I9 1.0 0.33245926 0.78138582 0.07484674 1.0000\n I I10 1.0 0.8324592599999997 0.57484674 0.28138582 1.0000\n I I11 1.0 0.28138582 0.8324592600000003 0.57484674 1.0000\n I I12 1.0 0.5748467400000002 0.28138582000000034 0.8324592600000003 1.0000\n I I13 1.0 0.61287718 0.007228120000000033 0.54685046 1.0000\n I I14 1.0 0.54685046 0.61287718 0.007228120000000001 1.0000\n I I15 1.0 0.007228119999999956 0.54685046 0.61287718 1.0000\n I I16 1.0 0.5072281199999998 0.11287718 0.04685046 1.0000\n I I17 1.0 0.046850460000000003 0.50722812 0.11287718 1.0000\n I I18 1.0 0.11287717999999991 0.04685046000000001 0.50722812 1.0000\n I I19 1.0 0.78990506 0.84120681 0.47207414000000003 1.0000\n I I20 1.0 0.47207414000000003 0.7899050600000003 0.8412068100000002 1.0000\n I I21 1.0 0.8412068099999997 0.47207414000000003 0.78990506 1.0000\n I I22 1.0 0.34120680999999997 0.28990506000000005 0.9720741400000001 1.0000\n I I23 1.0 0.9720741399999998 0.34120681000000014 0.28990506 1.0000\n I I24 1.0 0.28990506 0.9720741400000001 0.34120681 1.0000\n Rg Rg1 1.0 0.71641952528 0.22388117188000006 0.24237023422 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe348b09-8bfd-4773-8374-0877fe1ef02d", "mp_id": "mp-758495", "action_prompt": "Insert a N atom in the line between atoms at indices 43 and 21, and the inserted atom must be 0.96 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co8C8O28\n_chemical_formula_sum \"Li8 Co8 C8 O28\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co8C8O28N\n_chemical_formula_sum \"Li8 Co8 C8 O28 N1\"\n_cell_length_a 6.246944\n_cell_length_b 8.914788\n_cell_length_c 10.60852576\n_cell_angle_alpha 67.07172826\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9055800000000002 0.935451 0.12495500000000001 1.0000\n Li Li2 1.0 0.59442 0.43545100000000003 0.12495500000000001 1.0000\n Li Li3 1.0 0.20438 0.708674 0.027291000000000003 1.0000\n Li Li4 1.0 0.70438 0.7913259999999999 0.972709 1.0000\n Li Li5 1.0 0.29562000000000005 0.208674 0.027291000000000003 1.0000\n Li Li6 1.0 0.79562 0.291326 0.972709 1.0000\n Li Li7 1.0 0.40558 0.564549 0.8750450000000001 1.0000\n Li Li8 1.0 0.09442000000000003 0.06454899999999998 0.8750450000000001 1.0000\n Co Co1 1.0 0.397139 0.832868 0.488496 1.0000\n Co Co2 1.0 0.102861 0.33286800000000005 0.488496 1.0000\n Co Co3 1.0 0.452003 0.551381 0.35406400000000005 1.0000\n Co Co4 1.0 0.047997 0.05138100000000002 0.35406400000000005 1.0000\n Co Co5 1.0 0.952003 0.948619 0.645936 1.0000\n Co Co6 1.0 0.547997 0.44861900000000005 0.645936 1.0000\n Co Co7 1.0 0.897139 0.667132 0.511504 1.0000\n Co Co8 1.0 0.602861 0.16713199999999998 0.511504 1.0000\n C C1 1.0 0.293042 0.869148 0.17274900000000004 1.0000\n C C2 1.0 0.871283 0.591405 0.25484 1.0000\n C C3 1.0 0.206958 0.369148 0.17274900000000004 1.0000\n C C4 1.0 0.628717 0.091405 0.25484 1.0000\n C C5 1.0 0.371283 0.9085950000000002 0.74516 1.0000\n C C6 1.0 0.793042 0.6308519999999999 0.8272510000000001 1.0000\n C C7 1.0 0.128717 0.40859499999999993 0.74516 1.0000\n C C8 1.0 0.706958 0.13085199999999997 0.8272510000000001 1.0000\n O O1 1.0 0.573806 0.6556849999999999 0.475248 1.0000\n O O2 1.0 0.7796770000000002 0.9883390000000001 0.264981 1.0000\n O O3 1.0 0.250519 0.8887960000000003 0.283582 1.0000\n O O4 1.0 0.981799 0.5762 0.364429 1.0000\n O O5 1.0 0.926194 0.15568499999999996 0.475248 1.0000\n O O6 1.0 0.7203230000000002 0.488339 0.264981 1.0000\n O O7 1.0 0.39810900000000005 0.742965 0.172858 1.0000\n O O8 1.0 0.24948100000000004 0.3887959999999999 0.283582 1.0000\n O O9 1.0 0.518201 0.07619999999999998 0.364429 1.0000\n O O10 1.0 0.9126650000000002 0.708191 0.138452 1.0000\n O O11 1.0 0.221527 0.974805 0.056066000000000005 1.0000\n O O12 1.0 0.10189100000000001 0.24296500000000001 0.172858 1.0000\n O O13 1.0 0.587335 0.208191 0.138452 1.0000\n O O14 1.0 0.2784730000000001 0.4748049999999999 0.056066000000000005 1.0000\n O O15 1.0 0.7215270000000001 0.5251950000000001 0.9439340000000002 1.0000\n O O16 1.0 0.412665 0.7918089999999999 0.8615480000000001 1.0000\n O O17 1.0 0.898109 0.757035 0.8271420000000002 1.0000\n O O18 1.0 0.778473 0.025194999999999922 0.9439340000000002 1.0000\n O O19 1.0 0.08733500000000001 0.2918089999999999 0.8615480000000001 1.0000\n O O20 1.0 0.4817990000000001 0.9238 0.635571 1.0000\n O O21 1.0 0.750519 0.6112039999999999 0.716418 1.0000\n O O22 1.0 0.6018910000000001 0.257035 0.8271420000000002 1.0000\n O O23 1.0 0.279677 0.5116610000000001 0.735019 1.0000\n O O24 1.0 0.073806 0.844315 0.524752 1.0000\n O O25 1.0 0.018201 0.4238000000000001 0.635571 1.0000\n O O26 1.0 0.7494810000000001 0.111204 0.716418 1.0000\n O O27 1.0 0.220323 0.011660999999999977 0.735019 1.0000\n O O28 1.0 0.4261940000000001 0.344315 0.524752 1.0000\n N N1 1.0 0.5739269280000001 0.8370873919999999 0.69230828 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0879abb3-f9aa-4d55-a3cb-502809ed4d73", "mp_id": "mp-22703", "action_prompt": "Insert a Ni atom in the line between atoms at indices 16 and 24, and the inserted atom must be 1.81 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni16Ge4B6\n_chemical_formula_sum \"Ni16 Ge4 B6\"\n_cell_length_a 2.9315389\n_cell_length_b 6.01224193\n_cell_length_c 14.5180414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.92406415 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.63376505 0.64521988 1.0000\n Ni Ni3 1.0 0.0 0.36623495 0.85478012 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.63376505 0.3547801199999999 1.0000\n Ni Ni5 1.0 0.0 0.70202881 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.07593585 0.49999999999999994 1.0000\n Ni Ni7 1.0 0.49999999999999994 0.29797119 0.0 1.0000\n Ni Ni8 1.0 0.0 0.80026306 0.22652155 1.0000\n Ni Ni9 1.0 0.0 0.80026306 0.7734784499999997 1.0000\n Ni Ni10 1.0 0.49999999999999994 0.19973693999999997 0.7265215499999996 1.0000\n Ni Ni11 1.0 0.49999999999999994 0.65909616 0.08671425 1.0000\n Ni Ni12 1.0 0.49999999999999994 0.19973693999999997 0.27347845 1.0000\n Ni Ni13 1.0 0.0 0.34090384 0.58671425 1.0000\n Ni Ni14 1.0 0.49999999999999994 0.65909616 0.91328575 1.0000\n Ni Ni15 1.0 0.0 0.34090384 0.41328575 1.0000\n Ni Ni16 1.0 0.0 0.36623495 0.14521988 1.0000\n Ge Ge1 1.0 0.0 0.9624819 0.62429473 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0375181 0.12429472999999996 1.0000\n Ge Ge3 1.0 0.0 0.9624819 0.3757052699999998 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.0375181 0.87570527 1.0000\n B B1 1.0 0.0 0.54305086 0.0 1.0000\n B B2 1.0 0.49999999999999994 0.4569491399999999 0.49999999999999994 1.0000\n B B3 1.0 0.0 0.45967742999999994 0.28264276 1.0000\n B B4 1.0 0.49999999999999994 0.54032257 0.21735724 1.0000\n B B5 1.0 0.0 0.45967742999999994 0.71735724 1.0000\n B B6 1.0 0.49999999999999994 0.54032257 0.78264276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni16Ge4B6Ni\n_chemical_formula_sum \"Ni17 Ge4 B6\"\n_cell_length_a 2.9315389\n_cell_length_b 6.01224193\n_cell_length_c 14.5180414\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.0 0.92406415 0.0 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.63376505 0.64521988 1.0000\n Ni Ni3 1.0 0.0 0.36623495 0.85478012 1.0000\n Ni Ni4 1.0 0.49999999999999994 0.63376505 0.3547801199999999 1.0000\n Ni Ni5 1.0 0.0 0.70202881 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.49999999999999994 0.07593585 0.49999999999999994 1.0000\n Ni Ni7 1.0 0.49999999999999994 0.29797119 0.0 1.0000\n Ni Ni8 1.0 0.0 0.80026306 0.22652155 1.0000\n Ni Ni9 1.0 0.0 0.80026306 0.7734784499999997 1.0000\n Ni Ni10 1.0 0.49999999999999994 0.19973693999999997 0.7265215499999996 1.0000\n Ni Ni11 1.0 0.49999999999999994 0.65909616 0.08671425 1.0000\n Ni Ni12 1.0 0.49999999999999994 0.19973693999999997 0.27347845 1.0000\n Ni Ni13 1.0 0.0 0.34090384 0.58671425 1.0000\n Ni Ni14 1.0 0.49999999999999994 0.65909616 0.91328575 1.0000\n Ni Ni15 1.0 0.0 0.34090384 0.41328575 1.0000\n Ni Ni16 1.0 0.0 0.36623495 0.14521988 1.0000\n Ge Ge1 1.0 0.0 0.9624819 0.62429473 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0375181 0.12429472999999996 1.0000\n Ge Ge3 1.0 0.0 0.9624819 0.3757052699999998 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.0375181 0.87570527 1.0000\n B B1 1.0 0.0 0.54305086 0.0 1.0000\n B B2 1.0 0.49999999999999994 0.4569491399999999 0.49999999999999994 1.0000\n B B3 1.0 0.0 0.45967742999999994 0.28264276 1.0000\n B B4 1.0 0.49999999999999994 0.54032257 0.21735724 1.0000\n B B5 1.0 0.0 0.45967742999999994 0.71735724 1.0000\n B B6 1.0 0.49999999999999994 0.54032257 0.78264276 1.0000\n Ni Ni17 1.0 0.0 0.6869450504399999 0.67529298548 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "187ec034-51d5-4d6b-afe4-9459b56bee02", "mp_id": "mp-27413", "action_prompt": "Insert a Si atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.06 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mo8P5\n_chemical_formula_sum \"Mo8 P5\"\n_cell_length_a 3.20104694\n_cell_length_b 6.54649934\n_cell_length_c 9.411014490000001\n_cell_angle_alpha 109.52020593\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.00456597 0.003400470000000001 1.0000\n Mo Mo2 1.0 0.0 0.23564340999999997 0.78020544 1.0000\n Mo Mo3 1.0 0.0 0.78938942 0.24856292000000002 1.0000\n Mo Mo4 1.0 0.0 0.35889760999999987 0.30779902 1.0000\n Mo Mo5 1.0 0.0 0.7982253899999998 0.57051203 1.0000\n Mo Mo6 1.0 0.49999999999999983 0.39822021999999996 0.05112136 1.0000\n Mo Mo7 1.0 0.49999999999999983 0.6091804 0.78098665 1.0000\n Mo Mo8 1.0 0.49999999999999983 0.13007917 0.49825289000000006 1.0000\n P P1 1.0 0.0 0.42406999 0.57467084 1.0000\n P P2 1.0 0.0 0.6245555999999998 0.9816816600000001 1.0000\n P P3 1.0 0.49999999999999983 0.06317401999999997 0.20873509 1.0000\n P P4 1.0 0.49999999999999983 0.6530462999999999 0.37575627000000006 1.0000\n P P5 1.0 0.49999999999999983 0.9782535099999998 0.78861535 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mo8P5Si\n_chemical_formula_sum \"Mo8 P5 Si1\"\n_cell_length_a 3.20104694\n_cell_length_b 6.54649934\n_cell_length_c 9.411014490000001\n_cell_angle_alpha 109.52020593\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.0 0.00456597 0.003400470000000001 1.0000\n Mo Mo2 1.0 0.0 0.23564340999999997 0.78020544 1.0000\n Mo Mo3 1.0 0.0 0.78938942 0.24856292000000002 1.0000\n Mo Mo4 1.0 0.0 0.35889760999999987 0.30779902 1.0000\n Mo Mo5 1.0 0.0 0.7982253899999998 0.57051203 1.0000\n Mo Mo6 1.0 0.49999999999999983 0.39822021999999996 0.05112136 1.0000\n Mo Mo7 1.0 0.49999999999999983 0.6091804 0.78098665 1.0000\n Mo Mo8 1.0 0.49999999999999983 0.13007917 0.49825289000000006 1.0000\n P P1 1.0 0.0 0.42406999 0.57467084 1.0000\n P P2 1.0 0.0 0.6245555999999998 0.9816816600000001 1.0000\n P P3 1.0 0.49999999999999983 0.06317401999999997 0.20873509 1.0000\n P P4 1.0 0.49999999999999983 0.6530462999999999 0.37575627000000006 1.0000\n P P5 1.0 0.49999999999999983 0.9782535099999998 0.78861535 1.0000\n Si Si1 1.0 0.22899999999999993 0.49221442124 0.5374173438800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "29d1df30-32a8-4bd6-bef6-12ff84311655", "mp_id": "mp-11639", "action_prompt": "Insert a Pm atom in the line between atoms at indices 3 and 2, and the inserted atom must be 4.17 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Ge2S6\n_chemical_formula_sum \"Rb4 Ge2 S6\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Ge2S6Pm\n_chemical_formula_sum \"Rb4 Ge2 S6 Pm1\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n Pm Pm1 1.0 0.61274842304 0.46084511786 0.31365923 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1071111b-ed66-4664-b2de-f9aee69fa8b6", "mp_id": "mp-1216004", "action_prompt": "Insert a Pt atom in the line between atoms at indices 1 and 2, and the inserted atom must be 1.67 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural YThB8Rh8\n_chemical_formula_sum \"Y1 Th1 B8 Rh8\"\n_cell_length_a 5.363008\n_cell_length_b 5.363008\n_cell_length_c 7.55828\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Th Th1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.33362200000000003 0.0 0.151387 1.0000\n B B2 1.0 0.666378 0.0 0.151387 1.0000\n B B3 1.0 0.49999999999999994 0.8319260000000002 0.6501929999999997 1.0000\n B B4 1.0 0.49999999999999994 0.168074 0.6501929999999997 1.0000\n B B5 1.0 0.168074 0.49999999999999994 0.349807 1.0000\n B B6 1.0 0.8319260000000002 0.49999999999999994 0.349807 1.0000\n B B7 1.0 0.0 0.666378 0.8486129999999996 1.0000\n B B8 1.0 0.0 0.33362200000000003 0.8486129999999996 1.0000\n Rh Rh1 1.0 0.7505980000000001 0.0 0.853265 1.0000\n Rh Rh2 1.0 0.249402 0.0 0.853265 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.250107 0.357535 1.0000\n Rh Rh4 1.0 0.49999999999999994 0.7498930000000001 0.357535 1.0000\n Rh Rh5 1.0 0.7498930000000001 0.49999999999999994 0.6424649999999996 1.0000\n Rh Rh6 1.0 0.250107 0.49999999999999994 0.6424649999999996 1.0000\n Rh Rh7 1.0 0.0 0.249402 0.14673499999999995 1.0000\n Rh Rh8 1.0 0.0 0.7505980000000001 0.14673499999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural YThB8Rh8Pt\n_chemical_formula_sum \"Y1 Th1 B8 Rh8 Pt1\"\n_cell_length_a 5.363008\n_cell_length_b 5.363008\n_cell_length_c 7.55828\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Th Th1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.33362200000000003 0.0 0.151387 1.0000\n B B2 1.0 0.666378 0.0 0.151387 1.0000\n B B3 1.0 0.49999999999999994 0.8319260000000002 0.6501929999999997 1.0000\n B B4 1.0 0.49999999999999994 0.168074 0.6501929999999997 1.0000\n B B5 1.0 0.168074 0.49999999999999994 0.349807 1.0000\n B B6 1.0 0.8319260000000002 0.49999999999999994 0.349807 1.0000\n B B7 1.0 0.0 0.666378 0.8486129999999996 1.0000\n B B8 1.0 0.0 0.33362200000000003 0.8486129999999996 1.0000\n Rh Rh1 1.0 0.7505980000000001 0.0 0.853265 1.0000\n Rh Rh2 1.0 0.249402 0.0 0.853265 1.0000\n Rh Rh3 1.0 0.49999999999999994 0.250107 0.357535 1.0000\n Rh Rh4 1.0 0.49999999999999994 0.7498930000000001 0.357535 1.0000\n Rh Rh5 1.0 0.7498930000000001 0.49999999999999994 0.6424649999999996 1.0000\n Rh Rh6 1.0 0.250107 0.49999999999999994 0.6424649999999996 1.0000\n Rh Rh7 1.0 0.0 0.249402 0.14673499999999995 1.0000\n Rh Rh8 1.0 0.0 0.7505980000000001 0.14673499999999995 1.0000\n Pt Pt1 1.0 0.40882485599999996 0.22599999999999995 0.082960076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47aeb7d9-601f-4f37-bfaf-27cbea3a5ebd", "mp_id": "mp-554501", "action_prompt": "Insert a Rb atom in the line between atoms at indices 31 and 22, and the inserted atom must be 2.31 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba10Os6Cl2O30\n_chemical_formula_sum \"Ba10 Os6 Cl2 O30\"\n_cell_length_a 11.11547635\n_cell_length_b 11.11547635\n_cell_length_c 7.974835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.264857 0.767727 1.0000\n Ba Ba2 1.0 0.0 0.735143 0.2677269999999998 1.0000\n Ba Ba3 1.0 0.26485700000000006 0.264857 0.2677269999999998 1.0000\n Ba Ba4 1.0 0.735143 0.0 0.2677269999999998 1.0000\n Ba Ba5 1.0 0.26485700000000006 0.0 0.767727 1.0000\n Ba Ba6 1.0 0.666667 0.333333 0.503898 1.0000\n Ba Ba7 1.0 0.735143 0.735143 0.767727 1.0000\n Ba Ba8 1.0 0.33333300000000005 0.6666670000000001 0.503898 1.0000\n Ba Ba9 1.0 0.666667 0.333333 0.0038979999999999987 1.0000\n Ba Ba10 1.0 0.33333300000000005 0.6666670000000001 0.0038979999999999987 1.0000\n Os Os1 1.0 0.3878790000000001 0.0 0.215152 1.0000\n Os Os2 1.0 0.0 0.612121 0.7151519999999997 1.0000\n Os Os3 1.0 0.612121 0.612121 0.215152 1.0000\n Os Os4 1.0 0.3878790000000001 0.387879 0.7151519999999997 1.0000\n Os Os5 1.0 0.0 0.387879 0.215152 1.0000\n Os Os6 1.0 0.612121 0.0 0.7151519999999997 1.0000\n Cl Cl1 1.0 0.0 0.0 0.039154 1.0000\n Cl Cl2 1.0 0.0 0.0 0.5391539999999997 1.0000\n O O1 1.0 0.2572760000000001 0.868753 0.06851199999999996 1.0000\n O O2 1.0 0.5537700000000002 0.42381500000000005 0.2473279999999999 1.0000\n O O3 1.0 0.38852400000000004 0.131247 0.06851199999999996 1.0000\n O O4 1.0 0.8700460000000002 0.42381500000000005 0.747328 1.0000\n O O5 1.0 0.44623000000000007 0.576185 0.747328 1.0000\n O O6 1.0 0.55377 0.129954 0.747328 1.0000\n O O7 1.0 0.5761850000000001 0.44623 0.747328 1.0000\n O O8 1.0 0.29364700000000005 0.0 0.3903579999999998 1.0000\n O O9 1.0 0.131247 0.388524 0.06851199999999996 1.0000\n O O10 1.0 0.29364700000000005 0.293647 0.8903579999999996 1.0000\n O O11 1.0 0.0 0.706353 0.8903579999999996 1.0000\n O O12 1.0 0.706353 0.0 0.8903579999999996 1.0000\n O O13 1.0 0.42381500000000005 0.55377 0.2473279999999999 1.0000\n O O14 1.0 0.706353 0.706353 0.3903579999999998 1.0000\n O O15 1.0 0.0 0.293647 0.3903579999999998 1.0000\n O O16 1.0 0.12995400000000007 0.55377 0.747328 1.0000\n O O17 1.0 0.611476 0.868753 0.568512 1.0000\n O O18 1.0 0.38852400000000004 0.257276 0.568512 1.0000\n O O19 1.0 0.742724 0.131247 0.568512 1.0000\n O O20 1.0 0.8687530000000002 0.257276 0.06851199999999996 1.0000\n O O21 1.0 0.25727600000000006 0.388524 0.568512 1.0000\n O O22 1.0 0.8700460000000002 0.44623 0.2473279999999999 1.0000\n O O23 1.0 0.6114759999999999 0.742724 0.06851199999999996 1.0000\n O O24 1.0 0.129954 0.576185 0.2473279999999999 1.0000\n O O25 1.0 0.44623000000000007 0.8700460000000001 0.2473279999999999 1.0000\n O O26 1.0 0.742724 0.611476 0.06851199999999996 1.0000\n O O27 1.0 0.131247 0.742724 0.568512 1.0000\n O O28 1.0 0.5761850000000001 0.129954 0.2473279999999999 1.0000\n O O29 1.0 0.42381500000000005 0.8700460000000001 0.747328 1.0000\n O O30 1.0 0.8687530000000002 0.611476 0.568512 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba10Os6Cl2O30Rb\n_chemical_formula_sum \"Ba10 Os6 Cl2 O30 Rb1\"\n_cell_length_a 11.11547635\n_cell_length_b 11.11547635\n_cell_length_c 7.974835\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000211\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.264857 0.767727 1.0000\n Ba Ba2 1.0 0.0 0.735143 0.2677269999999998 1.0000\n Ba Ba3 1.0 0.26485700000000006 0.264857 0.2677269999999998 1.0000\n Ba Ba4 1.0 0.735143 0.0 0.2677269999999998 1.0000\n Ba Ba5 1.0 0.26485700000000006 0.0 0.767727 1.0000\n Ba Ba6 1.0 0.666667 0.333333 0.503898 1.0000\n Ba Ba7 1.0 0.735143 0.735143 0.767727 1.0000\n Ba Ba8 1.0 0.33333300000000005 0.6666670000000001 0.503898 1.0000\n Ba Ba9 1.0 0.666667 0.333333 0.0038979999999999987 1.0000\n Ba Ba10 1.0 0.33333300000000005 0.6666670000000001 0.0038979999999999987 1.0000\n Os Os1 1.0 0.3878790000000001 0.0 0.215152 1.0000\n Os Os2 1.0 0.0 0.612121 0.7151519999999997 1.0000\n Os Os3 1.0 0.612121 0.612121 0.215152 1.0000\n Os Os4 1.0 0.3878790000000001 0.387879 0.7151519999999997 1.0000\n Os Os5 1.0 0.0 0.387879 0.215152 1.0000\n Os Os6 1.0 0.612121 0.0 0.7151519999999997 1.0000\n Cl Cl1 1.0 0.0 0.0 0.039154 1.0000\n Cl Cl2 1.0 0.0 0.0 0.5391539999999997 1.0000\n O O1 1.0 0.2572760000000001 0.868753 0.06851199999999996 1.0000\n O O2 1.0 0.5537700000000002 0.42381500000000005 0.2473279999999999 1.0000\n O O3 1.0 0.38852400000000004 0.131247 0.06851199999999996 1.0000\n O O4 1.0 0.8700460000000002 0.42381500000000005 0.747328 1.0000\n O O5 1.0 0.44623000000000007 0.576185 0.747328 1.0000\n O O6 1.0 0.55377 0.129954 0.747328 1.0000\n O O7 1.0 0.5761850000000001 0.44623 0.747328 1.0000\n O O8 1.0 0.29364700000000005 0.0 0.3903579999999998 1.0000\n O O9 1.0 0.131247 0.388524 0.06851199999999996 1.0000\n O O10 1.0 0.29364700000000005 0.293647 0.8903579999999996 1.0000\n O O11 1.0 0.0 0.706353 0.8903579999999996 1.0000\n O O12 1.0 0.706353 0.0 0.8903579999999996 1.0000\n O O13 1.0 0.42381500000000005 0.55377 0.2473279999999999 1.0000\n O O14 1.0 0.706353 0.706353 0.3903579999999998 1.0000\n O O15 1.0 0.0 0.293647 0.3903579999999998 1.0000\n O O16 1.0 0.12995400000000007 0.55377 0.747328 1.0000\n O O17 1.0 0.611476 0.868753 0.568512 1.0000\n O O18 1.0 0.38852400000000004 0.257276 0.568512 1.0000\n O O19 1.0 0.742724 0.131247 0.568512 1.0000\n O O20 1.0 0.8687530000000002 0.257276 0.06851199999999996 1.0000\n O O21 1.0 0.25727600000000006 0.388524 0.568512 1.0000\n O O22 1.0 0.8700460000000002 0.44623 0.2473279999999999 1.0000\n O O23 1.0 0.6114759999999999 0.742724 0.06851199999999996 1.0000\n O O24 1.0 0.129954 0.576185 0.2473279999999999 1.0000\n O O25 1.0 0.44623000000000007 0.8700460000000001 0.2473279999999999 1.0000\n O O26 1.0 0.742724 0.611476 0.06851199999999996 1.0000\n O O27 1.0 0.131247 0.742724 0.568512 1.0000\n O O28 1.0 0.5761850000000001 0.129954 0.2473279999999999 1.0000\n O O29 1.0 0.42381500000000005 0.8700460000000001 0.747328 1.0000\n O O30 1.0 0.8687530000000002 0.611476 0.568512 1.0000\n Rb Rb1 1.0 0.5476779700000001 0.62695052 0.6081097 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "457d0040-2a5d-4e04-a7e2-525846db5ab6", "mp_id": "mp-675818", "action_prompt": "Insert a Sc atom in the line between atoms at indices 12 and 10, and the inserted atom must be 3.43 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li11TiAs5\n_chemical_formula_sum \"Li11 Ti1 As5\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li11TiAs5Sc\n_chemical_formula_sum \"Li11 Ti1 As5 Sc1\"\n_cell_length_a 7.42247606\n_cell_length_b 7.42247606\n_cell_length_c 10.601601099999998\n_cell_angle_alpha 63.42659419999999\n_cell_angle_beta 63.42659419999999\n_cell_angle_gamma 33.25930390999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8016440000000002 0.801644 0.077089 1.0000\n Li Li2 1.0 0.3982220000000001 0.398222 0.152077 1.0000\n Li Li3 1.0 0.3922999999999998 0.39230000000000004 0.651473 1.0000\n Li Li4 1.0 0.396159 0.396159 0.9027989999999999 1.0000\n Li Li5 1.0 0.01034499999999999 0.010345000000000003 0.743907 1.0000\n Li Li6 1.0 0.980083 0.980083 0.259852 1.0000\n Li Li7 1.0 0.5832690000000007 0.5832690000000001 0.35932499999999995 1.0000\n Li Li8 1.0 0.616735 0.6167350000000001 0.830939 1.0000\n Li Li9 1.0 0.606336 0.606336 0.08118099999999999 1.0000\n Li Li10 1.0 0.203679 0.20367900000000003 0.9221499999999999 1.0000\n Li Li11 1.0 0.8050620000000006 0.805062 0.565022 1.0000\n Ti Ti1 1.0 0.20333100000000007 0.203331 0.4414969999999999 1.0000\n As As1 1.0 0.00488400000000001 0.004884000000000009 0.997 1.0000\n As As2 1.0 0.6117689999999999 0.611769 0.5807139999999998 1.0000\n As As3 1.0 0.191407 0.191407 0.21515499999999999 1.0000\n As As4 1.0 0.8091859999999998 0.809186 0.8166629999999999 1.0000\n As As5 1.0 0.38558799999999993 0.385588 0.403156 1.0000\n Sc Sc1 1.0 0.27694452 0.27694452 0.85012748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68426718-99bf-4047-af10-e9c5aa1eb6ed", "mp_id": "mp-25275", "action_prompt": "Insert a Zn atom in the line between atoms at indices 8 and 5, and the inserted atom must be 5.85 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4O8\n_chemical_formula_sum \"Mn4 O8\"\n_cell_length_a 5.68527742\n_cell_length_b 5.68458916\n_cell_length_c 5.68551593\n_cell_angle_alpha 60.002615719999994\n_cell_angle_beta 59.99061243\n_cell_angle_gamma 60.00680398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000009999999999 0.49999999999999994 0.4999990000000001 1.0000\n Mn Mn2 1.0 0.0 0.500001 0.4999990000000001 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.500001 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.0 0.500001 1.0000\n O O1 1.0 0.29213871 0.73583301 0.73609553 1.0000\n O O2 1.0 0.7359317399999998 0.73609653 0.73583201 1.0000\n O O3 1.0 0.73583301 0.29214071 0.73593174 1.0000\n O O4 1.0 0.73609553 0.73593174 0.29214071 1.0000\n O O5 1.0 0.26406726 0.26390547 0.26416699 1.0000\n O O6 1.0 0.70786029 0.26416599 0.26390447 1.0000\n O O7 1.0 0.2639034700000001 0.26406726 0.70786029 1.0000\n O O8 1.0 0.26416598999999996 0.70786029 0.26406926 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4O8Zn\n_chemical_formula_sum \"Mn4 O8 Zn1\"\n_cell_length_a 5.68527742\n_cell_length_b 5.68458916\n_cell_length_c 5.68551593\n_cell_angle_alpha 60.002615719999994\n_cell_angle_beta 59.99061243\n_cell_angle_gamma 60.00680398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.5000009999999999 0.49999999999999994 0.4999990000000001 1.0000\n Mn Mn2 1.0 0.0 0.500001 0.4999990000000001 1.0000\n Mn Mn3 1.0 0.49999999999999983 0.500001 0.0 1.0000\n Mn Mn4 1.0 0.4999989999999999 0.0 0.500001 1.0000\n O O1 1.0 0.29213871 0.73583301 0.73609553 1.0000\n O O2 1.0 0.7359317399999998 0.73609653 0.73583201 1.0000\n O O3 1.0 0.73583301 0.29214071 0.73593174 1.0000\n O O4 1.0 0.73609553 0.73593174 0.29214071 1.0000\n O O5 1.0 0.26406726 0.26390547 0.26416699 1.0000\n O O6 1.0 0.70786029 0.26416599 0.26390447 1.0000\n O O7 1.0 0.2639034700000001 0.26406726 0.70786029 1.0000\n O O8 1.0 0.26416598999999996 0.70786029 0.26406926 1.0000\n Zn Zn1 1.0 0.6840266471999997 0.6841555134 0.6839488577999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9ecb20e3-2b52-49d6-9449-72e520fe3bb6", "mp_id": "mp-561499", "action_prompt": "Insert a Ir atom in the line between atoms at indices 3 and 13, and the inserted atom must be 4.83 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy6Cu2Sn2S14\n_chemical_formula_sum \"Dy6 Cu2 Sn2 S14\"\n_cell_length_a 9.75637646\n_cell_length_b 9.75637646\n_cell_length_c 6.258282\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.35938 0.147997 0.267274 1.0000\n Dy Dy2 1.0 0.64062 0.852003 0.767274 1.0000\n Dy Dy3 1.0 0.852003 0.211383 0.267274 1.0000\n Dy Dy4 1.0 0.211383 0.35938 0.767274 1.0000\n Dy Dy5 1.0 0.7886169999999999 0.6406199999999997 0.267274 1.0000\n Dy Dy6 1.0 0.147997 0.788617 0.767274 1.0000\n Cu Cu1 1.0 0.0 0.0 0.149888 1.0000\n Cu Cu2 1.0 0.0 0.0 0.6498879999999998 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.8314469999999999 1.0000\n Sn Sn2 1.0 0.33333299999999993 0.6666669999999999 0.331447 1.0000\n S S1 1.0 0.6666669999999999 0.333333 0.447586 1.0000\n S S2 1.0 0.082428 0.517949 0.514494 1.0000\n S S3 1.0 0.517949 0.435521 0.014494 1.0000\n S S4 1.0 0.11393299999999988 0.851991 0.18605799999999997 1.0000\n S S5 1.0 0.33333299999999993 0.6666669999999999 0.947586 1.0000\n S S6 1.0 0.8519910000000002 0.738057 0.6860579999999997 1.0000\n S S7 1.0 0.917572 0.482051 0.014494 1.0000\n S S8 1.0 0.261943 0.113933 0.6860579999999997 1.0000\n S S9 1.0 0.482051 0.564479 0.514494 1.0000\n S S10 1.0 0.886067 0.148009 0.6860579999999997 1.0000\n S S11 1.0 0.435521 0.917572 0.514494 1.0000\n S S12 1.0 0.7380569999999997 0.8860669999999997 0.18605799999999997 1.0000\n S S13 1.0 0.148009 0.261943 0.18605799999999997 1.0000\n S S14 1.0 0.5644789999999997 0.082428 0.014494 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy6Cu2Sn2S14Ir\n_chemical_formula_sum \"Dy6 Cu2 Sn2 S14 Ir1\"\n_cell_length_a 9.75637646\n_cell_length_b 9.75637646\n_cell_length_c 6.258282\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.35938 0.147997 0.267274 1.0000\n Dy Dy2 1.0 0.64062 0.852003 0.767274 1.0000\n Dy Dy3 1.0 0.852003 0.211383 0.267274 1.0000\n Dy Dy4 1.0 0.211383 0.35938 0.767274 1.0000\n Dy Dy5 1.0 0.7886169999999999 0.6406199999999997 0.267274 1.0000\n Dy Dy6 1.0 0.147997 0.788617 0.767274 1.0000\n Cu Cu1 1.0 0.0 0.0 0.149888 1.0000\n Cu Cu2 1.0 0.0 0.0 0.6498879999999998 1.0000\n Sn Sn1 1.0 0.6666669999999999 0.333333 0.8314469999999999 1.0000\n Sn Sn2 1.0 0.33333299999999993 0.6666669999999999 0.331447 1.0000\n S S1 1.0 0.6666669999999999 0.333333 0.447586 1.0000\n S S2 1.0 0.082428 0.517949 0.514494 1.0000\n S S3 1.0 0.517949 0.435521 0.014494 1.0000\n S S4 1.0 0.11393299999999988 0.851991 0.18605799999999997 1.0000\n S S5 1.0 0.33333299999999993 0.6666669999999999 0.947586 1.0000\n S S6 1.0 0.8519910000000002 0.738057 0.6860579999999997 1.0000\n S S7 1.0 0.917572 0.482051 0.014494 1.0000\n S S8 1.0 0.261943 0.113933 0.6860579999999997 1.0000\n S S9 1.0 0.482051 0.564479 0.514494 1.0000\n S S10 1.0 0.886067 0.148009 0.6860579999999997 1.0000\n S S11 1.0 0.435521 0.917572 0.514494 1.0000\n S S12 1.0 0.7380569999999997 0.8860669999999997 0.18605799999999997 1.0000\n S S13 1.0 0.148009 0.261943 0.18605799999999997 1.0000\n S S14 1.0 0.5644789999999997 0.082428 0.014494 1.0000\n Ir Ir1 1.0 0.13858784999999993 0.7273604170000001 0.3331056479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a406adb5-f10e-40b0-972c-4b4b9958b2c6", "mp_id": "mp-554765", "action_prompt": "Insert a Am atom in the line between atoms at indices 12 and 7, and the inserted atom must be 3.20 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSb2F12\n_chemical_formula_sum \"Ba1 Sb2 F12\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSb2F12Am\n_chemical_formula_sum \"Ba1 Sb2 F12 Am1\"\n_cell_length_a 5.52104672\n_cell_length_b 5.60524567\n_cell_length_c 9.39590659\n_cell_angle_alpha 94.69319605\n_cell_angle_beta 99.8046361\n_cell_angle_gamma 119.53708521000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.012024179999999933 0.9743148599999999 0.91694849 1.0000\n Sb Sb1 1.0 0.18096733 0.48907998999999996 0.58348511 1.0000\n Sb Sb2 1.0 0.4129138799999999 0.70330259 0.14603583 1.0000\n F F1 1.0 0.23532950000000016 0.8933868499999998 0.20585221000000004 1.0000\n F F2 1.0 0.51437392 0.60148562 0.74170127 1.0000\n F F3 1.0 0.08740653 0.52543715 0.97533406 1.0000\n F F4 1.0 0.20552732 0.37165665 0.21412069 1.0000\n F F5 1.0 0.55752321 0.51520043 0.03723849 1.0000\n F F6 1.0 0.24155004999999996 0.21726254 0.49780503 1.0000\n F F7 1.0 0.74920334 0.87782035 0.29208216 1.0000\n F F8 1.0 0.14788473999999982 0.76427238 0.70259407 1.0000\n F F9 1.0 0.8442174499999999 0.39418942999999995 0.44719326 1.0000\n F F10 1.0 0.9656624599999998 0.23118573000000003 0.7000787800000002 1.0000\n F F11 1.0 0.41560153 0.76425958 0.48815668000000006 1.0000\n F F12 1.0 0.57781357 0.9871448499999999 0.02937288 1.0000\n Am Am1 1.0 0.7746532909999999 0.36410460960000013 0.38986952428000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2985802a-4a35-4bc3-87bf-fe60527b5354", "mp_id": "mp-6268", "action_prompt": "Insert a Fm atom in the line between atoms at indices 47 and 1, and the inserted atom must be 6.13 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Ti8P8O40\n_chemical_formula_sum \"K8 Ti8 P8 O40\"\n_cell_length_a 6.40239156\n_cell_length_b 10.55570413\n_cell_length_c 12.79900886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19773063 0.56340274 0.60694378 1.0000\n K K2 1.0 0.22135289 0.80941941 0.37548805999999996 1.0000\n K K3 1.0 0.72135289 0.30941941 0.12451194 1.0000\n K K4 1.0 0.27864711 0.80941941 0.87548806 1.0000\n K K5 1.0 0.77864711 0.30941941 0.62451194 1.0000\n K K6 1.0 0.69773063 0.06340274 0.8930562199999998 1.0000\n K K7 1.0 0.30226937 0.56340274 0.10694378 1.0000\n K K8 1.0 0.80226937 0.06340274 0.39305622 1.0000\n Ti Ti1 1.0 0.76041745 0.7567996400000001 0.74595264 1.0000\n Ti Ti2 1.0 0.23958255000000003 0.25679964 0.25404736 1.0000\n Ti Ti3 1.0 0.7395825500000001 0.7567996400000001 0.24595263999999997 1.0000\n Ti Ti4 1.0 0.26041745 0.25679964 0.75404736 1.0000\n Ti Ti5 1.0 0.99910367 0.50712475 0.87211076 1.0000\n Ti Ti6 1.0 0.00089633 0.007124750000000001 0.12788924 1.0000\n Ti Ti7 1.0 0.50089633 0.50712475 0.37211076 1.0000\n Ti Ti8 1.0 0.49910367 0.007124750000000001 0.62788924 1.0000\n P P1 1.0 0.83841933 0.7620460900000002 0.99844466 1.0000\n P P2 1.0 0.33841933 0.26204609 0.50155534 1.0000\n P P3 1.0 0.66158067 0.7620460900000002 0.4984446599999999 1.0000\n P P4 1.0 0.16158067000000004 0.26204609 0.00155534 1.0000\n P P5 1.0 0.50297009 0.5128446 0.819704 1.0000\n P P6 1.0 0.49702991000000013 0.0128446 0.18029599999999998 1.0000\n P P7 1.0 0.99702991 0.5128446 0.319704 1.0000\n P P8 1.0 0.00297009 0.0128446 0.6802959999999999 1.0000\n O O1 1.0 0.9635555800000001 0.89916927 0.75231416 1.0000\n O O2 1.0 0.03644442 0.3991692700000001 0.24768584 1.0000\n O O3 1.0 0.53644442 0.89916927 0.25231416 1.0000\n O O4 1.0 0.46355558 0.3991692700000001 0.74768584 1.0000\n O O5 1.0 0.03768485 0.12813182000000004 0.75229726 1.0000\n O O6 1.0 0.96231515 0.62813182 0.24770274 1.0000\n O O7 1.0 0.46231515 0.12813182000000004 0.25229726 1.0000\n O O8 1.0 0.53768485 0.62813182 0.7477027399999999 1.0000\n O O9 1.0 0.19357452000000003 0.98726745 0.61184909 1.0000\n O O10 1.0 0.80642548 0.48726745 0.38815091 1.0000\n O O11 1.0 0.30642548 0.98726745 0.11184909 1.0000\n O O12 1.0 0.69357452 0.48726745 0.88815091 1.0000\n O O13 1.0 0.81358381 0.040663750000000005 0.61121532 1.0000\n O O14 1.0 0.18641619 0.54066375 0.38878468 1.0000\n O O15 1.0 0.68641619 0.040663750000000005 0.11121532 1.0000\n O O16 1.0 0.69684088 0.74095826 0.09421067 1.0000\n O O17 1.0 0.31358381 0.54066375 0.88878468 1.0000\n O O18 1.0 0.45231959 0.38830629000000005 0.27570872 1.0000\n O O19 1.0 0.9523195900000001 0.88830629 0.22429127999999998 1.0000\n O O20 1.0 0.047680410000000006 0.38830629000000005 0.77570872 1.0000\n O O21 1.0 0.46597688 0.1421349 0.72329769 1.0000\n O O22 1.0 0.53402312 0.6421349 0.27670231 1.0000\n O O23 1.0 0.03402312 0.1421349 0.22329769 1.0000\n O O24 1.0 0.96597688 0.6421349 0.77670231 1.0000\n O O25 1.0 0.48802624 0.15092153000000003 0.51373966 1.0000\n O O26 1.0 0.51197376 0.65092153 0.48626034 1.0000\n O O27 1.0 0.01197476 0.15092153000000003 0.01373966 1.0000\n O O28 1.0 0.9880262400000001 0.65092153 0.98626034 1.0000\n O O29 1.0 0.46658757 0.3845772300000001 0.49004905 1.0000\n O O30 1.0 0.53341243 0.8845772300000002 0.50995095 1.0000\n O O31 1.0 0.03341243 0.3845772300000001 0.99004905 1.0000\n O O32 1.0 0.96658757 0.8845772300000002 0.00995095 1.0000\n O O33 1.0 0.19930204 0.27997127 0.59852614 1.0000\n O O34 1.0 0.80069796 0.7799712700000001 0.40147386 1.0000\n O O35 1.0 0.30069796 0.27997127 0.09852614 1.0000\n O O36 1.0 0.6993020400000001 0.7799712700000001 0.90147386 1.0000\n O O37 1.0 0.19684088000000005 0.24095826 0.40578933 1.0000\n O O38 1.0 0.80315912 0.74095826 0.59421067 1.0000\n O O39 1.0 0.30315912 0.24095826 0.90578933 1.0000\n O O40 1.0 0.54768041 0.88830629 0.72429128 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Ti8P8O40Fm\n_chemical_formula_sum \"K8 Ti8 P8 O40 Fm1\"\n_cell_length_a 6.40239156\n_cell_length_b 10.55570413\n_cell_length_c 12.79900886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19773063 0.56340274 0.60694378 1.0000\n K K2 1.0 0.22135289 0.80941941 0.37548805999999996 1.0000\n K K3 1.0 0.72135289 0.30941941 0.12451194 1.0000\n K K4 1.0 0.27864711 0.80941941 0.87548806 1.0000\n K K5 1.0 0.77864711 0.30941941 0.62451194 1.0000\n K K6 1.0 0.69773063 0.06340274 0.8930562199999998 1.0000\n K K7 1.0 0.30226937 0.56340274 0.10694378 1.0000\n K K8 1.0 0.80226937 0.06340274 0.39305622 1.0000\n Ti Ti1 1.0 0.76041745 0.7567996400000001 0.74595264 1.0000\n Ti Ti2 1.0 0.23958255000000003 0.25679964 0.25404736 1.0000\n Ti Ti3 1.0 0.7395825500000001 0.7567996400000001 0.24595263999999997 1.0000\n Ti Ti4 1.0 0.26041745 0.25679964 0.75404736 1.0000\n Ti Ti5 1.0 0.99910367 0.50712475 0.87211076 1.0000\n Ti Ti6 1.0 0.00089633 0.007124750000000001 0.12788924 1.0000\n Ti Ti7 1.0 0.50089633 0.50712475 0.37211076 1.0000\n Ti Ti8 1.0 0.49910367 0.007124750000000001 0.62788924 1.0000\n P P1 1.0 0.83841933 0.7620460900000002 0.99844466 1.0000\n P P2 1.0 0.33841933 0.26204609 0.50155534 1.0000\n P P3 1.0 0.66158067 0.7620460900000002 0.4984446599999999 1.0000\n P P4 1.0 0.16158067000000004 0.26204609 0.00155534 1.0000\n P P5 1.0 0.50297009 0.5128446 0.819704 1.0000\n P P6 1.0 0.49702991000000013 0.0128446 0.18029599999999998 1.0000\n P P7 1.0 0.99702991 0.5128446 0.319704 1.0000\n P P8 1.0 0.00297009 0.0128446 0.6802959999999999 1.0000\n O O1 1.0 0.9635555800000001 0.89916927 0.75231416 1.0000\n O O2 1.0 0.03644442 0.3991692700000001 0.24768584 1.0000\n O O3 1.0 0.53644442 0.89916927 0.25231416 1.0000\n O O4 1.0 0.46355558 0.3991692700000001 0.74768584 1.0000\n O O5 1.0 0.03768485 0.12813182000000004 0.75229726 1.0000\n O O6 1.0 0.96231515 0.62813182 0.24770274 1.0000\n O O7 1.0 0.46231515 0.12813182000000004 0.25229726 1.0000\n O O8 1.0 0.53768485 0.62813182 0.7477027399999999 1.0000\n O O9 1.0 0.19357452000000003 0.98726745 0.61184909 1.0000\n O O10 1.0 0.80642548 0.48726745 0.38815091 1.0000\n O O11 1.0 0.30642548 0.98726745 0.11184909 1.0000\n O O12 1.0 0.69357452 0.48726745 0.88815091 1.0000\n O O13 1.0 0.81358381 0.040663750000000005 0.61121532 1.0000\n O O14 1.0 0.18641619 0.54066375 0.38878468 1.0000\n O O15 1.0 0.68641619 0.040663750000000005 0.11121532 1.0000\n O O16 1.0 0.69684088 0.74095826 0.09421067 1.0000\n O O17 1.0 0.31358381 0.54066375 0.88878468 1.0000\n O O18 1.0 0.45231959 0.38830629000000005 0.27570872 1.0000\n O O19 1.0 0.9523195900000001 0.88830629 0.22429127999999998 1.0000\n O O20 1.0 0.047680410000000006 0.38830629000000005 0.77570872 1.0000\n O O21 1.0 0.46597688 0.1421349 0.72329769 1.0000\n O O22 1.0 0.53402312 0.6421349 0.27670231 1.0000\n O O23 1.0 0.03402312 0.1421349 0.22329769 1.0000\n O O24 1.0 0.96597688 0.6421349 0.77670231 1.0000\n O O25 1.0 0.48802624 0.15092153000000003 0.51373966 1.0000\n O O26 1.0 0.51197376 0.65092153 0.48626034 1.0000\n O O27 1.0 0.01197476 0.15092153000000003 0.01373966 1.0000\n O O28 1.0 0.9880262400000001 0.65092153 0.98626034 1.0000\n O O29 1.0 0.46658757 0.3845772300000001 0.49004905 1.0000\n O O30 1.0 0.53341243 0.8845772300000002 0.50995095 1.0000\n O O31 1.0 0.03341243 0.3845772300000001 0.99004905 1.0000\n O O32 1.0 0.96658757 0.8845772300000002 0.00995095 1.0000\n O O33 1.0 0.19930204 0.27997127 0.59852614 1.0000\n O O34 1.0 0.80069796 0.7799712700000001 0.40147386 1.0000\n O O35 1.0 0.30069796 0.27997127 0.09852614 1.0000\n O O36 1.0 0.6993020400000001 0.7799712700000001 0.90147386 1.0000\n O O37 1.0 0.19684088000000005 0.24095826 0.40578933 1.0000\n O O38 1.0 0.80315912 0.74095826 0.59421067 1.0000\n O O39 1.0 0.30315912 0.24095826 0.90578933 1.0000\n O O40 1.0 0.54768041 0.88830629 0.72429128 1.0000\n Fm Fm1 1.0 0.33453573648000007 0.78399216448 0.43647262600000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53d8fe23-b092-4146-8b34-009ec2fff0ff", "mp_id": "mp-19459", "action_prompt": "Insert a W atom in the line between atoms at indices 23 and 17, and the inserted atom must be 5.26 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mg4V8O28\n_chemical_formula_sum \"K8 Mg4 V8 O28\"\n_cell_length_a 8.38034339\n_cell_length_b 8.38034339\n_cell_length_c 11.33005932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.81941926 0.81941926 0.0 1.0000\n K K2 1.0 0.68058074 0.31941926 0.49999999999999994 1.0000\n K K3 1.0 0.31941926 0.68058074 0.49999999999999994 1.0000\n K K4 1.0 0.18058074 0.18058074 0.0 1.0000\n K K5 1.0 0.64601049 0.35398951 0.0 1.0000\n K K6 1.0 0.1460104899999999 0.1460104899999999 0.49999999999999994 1.0000\n K K7 1.0 0.85398951 0.85398951 0.49999999999999994 1.0000\n K K8 1.0 0.35398951 0.64601049 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.7499999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.25 1.0000\n V V1 1.0 0.64205348 0.64205348 0.71186259 1.0000\n V V2 1.0 0.35794652 0.35794652 0.71186259 1.0000\n V V3 1.0 0.64205348 0.64205348 0.28813741 1.0000\n V V4 1.0 0.14205348 0.85794652 0.21186259 1.0000\n V V5 1.0 0.85794652 0.14205348 0.21186259 1.0000\n V V6 1.0 0.85794652 0.14205348 0.78813741 1.0000\n V V7 1.0 0.14205348 0.85794652 0.78813741 1.0000\n V V8 1.0 0.35794652 0.35794652 0.28813741 1.0000\n O O1 1.0 0.64086395 0.64086395 0.85843527 1.0000\n O O2 1.0 0.3591360499999998 0.3591360499999998 0.85843527 1.0000\n O O3 1.0 0.64086395 0.64086395 0.14156473 1.0000\n O O4 1.0 0.14086395 0.85913605 0.35843527 1.0000\n O O5 1.0 0.85913605 0.14086395 0.35843527 1.0000\n O O6 1.0 0.85913605 0.14086395 0.64156473 1.0000\n O O7 1.0 0.14086395 0.85913605 0.64156473 1.0000\n O O8 1.0 0.3591360499999998 0.3591360499999998 0.14156473 1.0000\n O O9 1.0 0.4112030199999999 0.17550796 0.34346676 1.0000\n O O10 1.0 0.58879698 0.82449204 0.34346676 1.0000\n O O11 1.0 0.17550796 0.4112030199999999 0.65653324 1.0000\n O O12 1.0 0.6755079599999997 0.08879698 0.84346676 1.0000\n O O13 1.0 0.32449204 0.91120302 0.84346676 1.0000\n O O14 1.0 0.08879698 0.6755079599999997 0.15653324 1.0000\n O O15 1.0 0.91120302 0.32449204 0.15653324 1.0000\n O O16 1.0 0.82449204 0.58879698 0.65653324 1.0000\n O O17 1.0 0.58879698 0.82449204 0.65653324 1.0000\n O O18 1.0 0.4112030199999999 0.17550796 0.65653324 1.0000\n O O19 1.0 0.82449204 0.58879698 0.34346676 1.0000\n O O20 1.0 0.32449204 0.91120302 0.15653324 1.0000\n O O21 1.0 0.0 0.0 0.15436045 1.0000\n O O22 1.0 0.4999999999999999 0.4999999999999999 0.65436045 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.34563955 1.0000\n O O24 1.0 0.0 0.0 0.84563955 1.0000\n O O25 1.0 0.17550796 0.4112030199999999 0.34346676 1.0000\n O O26 1.0 0.08879698 0.6755079599999997 0.84346676 1.0000\n O O27 1.0 0.91120302 0.32449204 0.84346676 1.0000\n O O28 1.0 0.6755079599999997 0.08879698 0.15653324 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mg4V8O28W\n_chemical_formula_sum \"K8 Mg4 V8 O28 W1\"\n_cell_length_a 8.38034339\n_cell_length_b 8.38034339\n_cell_length_c 11.33005932\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.81941926 0.81941926 0.0 1.0000\n K K2 1.0 0.68058074 0.31941926 0.49999999999999994 1.0000\n K K3 1.0 0.31941926 0.68058074 0.49999999999999994 1.0000\n K K4 1.0 0.18058074 0.18058074 0.0 1.0000\n K K5 1.0 0.64601049 0.35398951 0.0 1.0000\n K K6 1.0 0.1460104899999999 0.1460104899999999 0.49999999999999994 1.0000\n K K7 1.0 0.85398951 0.85398951 0.49999999999999994 1.0000\n K K8 1.0 0.35398951 0.64601049 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.7499999999999999 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.7499999999999999 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.25 1.0000\n V V1 1.0 0.64205348 0.64205348 0.71186259 1.0000\n V V2 1.0 0.35794652 0.35794652 0.71186259 1.0000\n V V3 1.0 0.64205348 0.64205348 0.28813741 1.0000\n V V4 1.0 0.14205348 0.85794652 0.21186259 1.0000\n V V5 1.0 0.85794652 0.14205348 0.21186259 1.0000\n V V6 1.0 0.85794652 0.14205348 0.78813741 1.0000\n V V7 1.0 0.14205348 0.85794652 0.78813741 1.0000\n V V8 1.0 0.35794652 0.35794652 0.28813741 1.0000\n O O1 1.0 0.64086395 0.64086395 0.85843527 1.0000\n O O2 1.0 0.3591360499999998 0.3591360499999998 0.85843527 1.0000\n O O3 1.0 0.64086395 0.64086395 0.14156473 1.0000\n O O4 1.0 0.14086395 0.85913605 0.35843527 1.0000\n O O5 1.0 0.85913605 0.14086395 0.35843527 1.0000\n O O6 1.0 0.85913605 0.14086395 0.64156473 1.0000\n O O7 1.0 0.14086395 0.85913605 0.64156473 1.0000\n O O8 1.0 0.3591360499999998 0.3591360499999998 0.14156473 1.0000\n O O9 1.0 0.4112030199999999 0.17550796 0.34346676 1.0000\n O O10 1.0 0.58879698 0.82449204 0.34346676 1.0000\n O O11 1.0 0.17550796 0.4112030199999999 0.65653324 1.0000\n O O12 1.0 0.6755079599999997 0.08879698 0.84346676 1.0000\n O O13 1.0 0.32449204 0.91120302 0.84346676 1.0000\n O O14 1.0 0.08879698 0.6755079599999997 0.15653324 1.0000\n O O15 1.0 0.91120302 0.32449204 0.15653324 1.0000\n O O16 1.0 0.82449204 0.58879698 0.65653324 1.0000\n O O17 1.0 0.58879698 0.82449204 0.65653324 1.0000\n O O18 1.0 0.4112030199999999 0.17550796 0.65653324 1.0000\n O O19 1.0 0.82449204 0.58879698 0.34346676 1.0000\n O O20 1.0 0.32449204 0.91120302 0.15653324 1.0000\n O O21 1.0 0.0 0.0 0.15436045 1.0000\n O O22 1.0 0.4999999999999999 0.4999999999999999 0.65436045 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.34563955 1.0000\n O O24 1.0 0.0 0.0 0.84563955 1.0000\n O O25 1.0 0.17550796 0.4112030199999999 0.34346676 1.0000\n O O26 1.0 0.08879698 0.6755079599999997 0.84346676 1.0000\n O O27 1.0 0.91120302 0.32449204 0.84346676 1.0000\n O O28 1.0 0.6755079599999997 0.08879698 0.15653324 1.0000\n W W1 1.0 0.5259372900900001 0.47406270991 0.5891853191800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a8f5b204-bf35-4945-bc45-d637879f1718", "mp_id": "mp-1040196", "action_prompt": "Insert a Pb atom in the line between atoms at indices 28 and 26, and the inserted atom must be 2.28 angstrom from atom at 28 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMg30BO32\n_chemical_formula_sum \"K1 Mg30 B1 O32\"\n_cell_length_a 8.519614\n_cell_length_b 8.519614\n_cell_length_c 8.620164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.253381 0.253381 0.0 1.0000\n Mg Mg8 1.0 0.253381 0.746619 0.0 1.0000\n Mg Mg9 1.0 0.746619 0.253381 0.0 1.0000\n Mg Mg10 1.0 0.746619 0.746619 0.0 1.0000\n Mg Mg11 1.0 0.249381 0.249381 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.249381 0.750619 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.750619 0.249381 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.750619 0.750619 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.250754 0.251825 1.0000\n Mg Mg16 1.0 0.0 0.749246 0.251825 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.254716 0.2513290000000001 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.745284 0.2513290000000001 1.0000\n Mg Mg19 1.0 0.0 0.250754 0.748175 1.0000\n Mg Mg20 1.0 0.0 0.749246 0.748175 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.254716 0.748671 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.745284 0.748671 1.0000\n Mg Mg23 1.0 0.250754 0.0 0.251825 1.0000\n Mg Mg24 1.0 0.254716 0.4999999999999999 0.2513290000000001 1.0000\n Mg Mg25 1.0 0.749246 0.0 0.251825 1.0000\n Mg Mg26 1.0 0.745284 0.4999999999999999 0.2513290000000001 1.0000\n Mg Mg27 1.0 0.250754 0.0 0.748175 1.0000\n Mg Mg28 1.0 0.254716 0.4999999999999999 0.748671 1.0000\n Mg Mg29 1.0 0.749246 0.0 0.748175 1.0000\n Mg Mg30 1.0 0.745284 0.4999999999999999 0.748671 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.273112 1.0000\n O O2 1.0 0.0 0.4999999999999999 0.24833800000000003 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.24833800000000003 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.255469 1.0000\n O O5 1.0 0.0 0.0 0.726888 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.751662 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.751662 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.744531 1.0000\n O O9 1.0 0.250506 0.250506 0.24813400000000002 1.0000\n O O10 1.0 0.250506 0.749494 0.24813400000000002 1.0000\n O O11 1.0 0.749494 0.250506 0.24813400000000002 1.0000\n O O12 1.0 0.749494 0.749494 0.24813400000000002 1.0000\n O O13 1.0 0.250506 0.250506 0.751866 1.0000\n O O14 1.0 0.250506 0.749494 0.751866 1.0000\n O O15 1.0 0.749494 0.250506 0.751866 1.0000\n O O16 1.0 0.749494 0.749494 0.751866 1.0000\n O O17 1.0 0.0 0.276777 0.0 1.0000\n O O18 1.0 0.0 0.723223 0.0 1.0000\n O O19 1.0 0.4999999999999999 0.296548 0.0 1.0000\n O O20 1.0 0.4999999999999999 0.703452 0.0 1.0000\n O O21 1.0 0.0 0.254914 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.745086 0.4999999999999999 1.0000\n O O23 1.0 0.4999999999999999 0.250386 0.4999999999999999 1.0000\n O O24 1.0 0.4999999999999999 0.749614 0.4999999999999999 1.0000\n O O25 1.0 0.276777 0.0 0.0 1.0000\n O O26 1.0 0.296548 0.4999999999999999 0.0 1.0000\n O O27 1.0 0.723223 0.0 0.0 1.0000\n O O28 1.0 0.703452 0.4999999999999999 0.0 1.0000\n O O29 1.0 0.254914 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.250386 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745086 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.749614 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMg30BO32Pb\n_chemical_formula_sum \"K1 Mg30 B1 O32 Pb1\"\n_cell_length_a 8.519614\n_cell_length_b 8.519614\n_cell_length_c 8.620164\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.253381 0.253381 0.0 1.0000\n Mg Mg8 1.0 0.253381 0.746619 0.0 1.0000\n Mg Mg9 1.0 0.746619 0.253381 0.0 1.0000\n Mg Mg10 1.0 0.746619 0.746619 0.0 1.0000\n Mg Mg11 1.0 0.249381 0.249381 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.249381 0.750619 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.750619 0.249381 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.750619 0.750619 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.250754 0.251825 1.0000\n Mg Mg16 1.0 0.0 0.749246 0.251825 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.254716 0.2513290000000001 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.745284 0.2513290000000001 1.0000\n Mg Mg19 1.0 0.0 0.250754 0.748175 1.0000\n Mg Mg20 1.0 0.0 0.749246 0.748175 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.254716 0.748671 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.745284 0.748671 1.0000\n Mg Mg23 1.0 0.250754 0.0 0.251825 1.0000\n Mg Mg24 1.0 0.254716 0.4999999999999999 0.2513290000000001 1.0000\n Mg Mg25 1.0 0.749246 0.0 0.251825 1.0000\n Mg Mg26 1.0 0.745284 0.4999999999999999 0.2513290000000001 1.0000\n Mg Mg27 1.0 0.250754 0.0 0.748175 1.0000\n Mg Mg28 1.0 0.254716 0.4999999999999999 0.748671 1.0000\n Mg Mg29 1.0 0.749246 0.0 0.748175 1.0000\n Mg Mg30 1.0 0.745284 0.4999999999999999 0.748671 1.0000\n B B1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.0 0.273112 1.0000\n O O2 1.0 0.0 0.4999999999999999 0.24833800000000003 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.24833800000000003 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.255469 1.0000\n O O5 1.0 0.0 0.0 0.726888 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.751662 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.751662 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.744531 1.0000\n O O9 1.0 0.250506 0.250506 0.24813400000000002 1.0000\n O O10 1.0 0.250506 0.749494 0.24813400000000002 1.0000\n O O11 1.0 0.749494 0.250506 0.24813400000000002 1.0000\n O O12 1.0 0.749494 0.749494 0.24813400000000002 1.0000\n O O13 1.0 0.250506 0.250506 0.751866 1.0000\n O O14 1.0 0.250506 0.749494 0.751866 1.0000\n O O15 1.0 0.749494 0.250506 0.751866 1.0000\n O O16 1.0 0.749494 0.749494 0.751866 1.0000\n O O17 1.0 0.0 0.276777 0.0 1.0000\n O O18 1.0 0.0 0.723223 0.0 1.0000\n O O19 1.0 0.4999999999999999 0.296548 0.0 1.0000\n O O20 1.0 0.4999999999999999 0.703452 0.0 1.0000\n O O21 1.0 0.0 0.254914 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.745086 0.4999999999999999 1.0000\n O O23 1.0 0.4999999999999999 0.250386 0.4999999999999999 1.0000\n O O24 1.0 0.4999999999999999 0.749614 0.4999999999999999 1.0000\n O O25 1.0 0.276777 0.0 0.0 1.0000\n O O26 1.0 0.296548 0.4999999999999999 0.0 1.0000\n O O27 1.0 0.723223 0.0 0.0 1.0000\n O O28 1.0 0.703452 0.4999999999999999 0.0 1.0000\n O O29 1.0 0.254914 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.250386 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.745086 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.749614 0.4999999999999999 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.44162240799999997 0.4999999999999999 0.559183698 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d0c6b5b-64cc-4354-9fe0-be2240b72072", "mp_id": "mp-1237028", "action_prompt": "Insert a Cf atom in the line between atoms at indices 17 and 20, and the inserted atom must be 6.36 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Ga4P8H8\n_chemical_formula_sum \"K4 Ga4 P8 H8\"\n_cell_length_a 5.324932\n_cell_length_b 7.97831\n_cell_length_c 11.901743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.734365 0.19360599999999997 1.0000\n K K2 1.0 0.75 0.265635 0.806394 1.0000\n K K3 1.0 0.75 0.23436500000000007 0.306394 1.0000\n K K4 1.0 0.25 0.765635 0.6936059999999997 1.0000\n Ga Ga1 1.0 0.25 0.19005 0.006699 1.0000\n Ga Ga2 1.0 0.75 0.80995 0.9933009999999998 1.0000\n Ga Ga3 1.0 0.75 0.69005 0.49330099999999993 1.0000\n Ga Ga4 1.0 0.25 0.30995 0.506699 1.0000\n P P1 1.0 0.9643510000000001 0.408138 0.06812 1.0000\n P P2 1.0 0.035649 0.591862 0.9318799999999999 1.0000\n P P3 1.0 0.035649 0.908138 0.4318799999999999 1.0000\n P P4 1.0 0.464351 0.591862 0.9318799999999999 1.0000\n P P5 1.0 0.9643510000000001 0.091862 0.5681199999999998 1.0000\n P P6 1.0 0.535649 0.408138 0.06812 1.0000\n P P7 1.0 0.535649 0.091862 0.5681199999999998 1.0000\n P P8 1.0 0.464351 0.908138 0.4318799999999999 1.0000\n H H1 1.0 0.25 0.3625050000000002 0.377314 1.0000\n H H2 1.0 0.75 0.6374950000000004 0.6226859999999999 1.0000\n H H3 1.0 0.75 0.8625050000000003 0.122686 1.0000\n H H4 1.0 0.25 0.137495 0.8773139999999999 1.0000\n H H5 1.0 0.25 0.047737 0.09903699999999997 1.0000\n H H6 1.0 0.75 0.952263 0.900963 1.0000\n H H7 1.0 0.75 0.547737 0.4009629999999999 1.0000\n H H8 1.0 0.25 0.4522630000000002 0.599037 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Ga4P8H8Cf\n_chemical_formula_sum \"K4 Ga4 P8 H8 Cf1\"\n_cell_length_a 5.324932\n_cell_length_b 7.97831\n_cell_length_c 11.901743\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25 0.734365 0.19360599999999997 1.0000\n K K2 1.0 0.75 0.265635 0.806394 1.0000\n K K3 1.0 0.75 0.23436500000000007 0.306394 1.0000\n K K4 1.0 0.25 0.765635 0.6936059999999997 1.0000\n Ga Ga1 1.0 0.25 0.19005 0.006699 1.0000\n Ga Ga2 1.0 0.75 0.80995 0.9933009999999998 1.0000\n Ga Ga3 1.0 0.75 0.69005 0.49330099999999993 1.0000\n Ga Ga4 1.0 0.25 0.30995 0.506699 1.0000\n P P1 1.0 0.9643510000000001 0.408138 0.06812 1.0000\n P P2 1.0 0.035649 0.591862 0.9318799999999999 1.0000\n P P3 1.0 0.035649 0.908138 0.4318799999999999 1.0000\n P P4 1.0 0.464351 0.591862 0.9318799999999999 1.0000\n P P5 1.0 0.9643510000000001 0.091862 0.5681199999999998 1.0000\n P P6 1.0 0.535649 0.408138 0.06812 1.0000\n P P7 1.0 0.535649 0.091862 0.5681199999999998 1.0000\n P P8 1.0 0.464351 0.908138 0.4318799999999999 1.0000\n H H1 1.0 0.25 0.3625050000000002 0.377314 1.0000\n H H2 1.0 0.75 0.6374950000000004 0.6226859999999999 1.0000\n H H3 1.0 0.75 0.8625050000000003 0.122686 1.0000\n H H4 1.0 0.25 0.137495 0.8773139999999999 1.0000\n H H5 1.0 0.25 0.047737 0.09903699999999997 1.0000\n H H6 1.0 0.75 0.952263 0.900963 1.0000\n H H7 1.0 0.75 0.547737 0.4009629999999999 1.0000\n H H8 1.0 0.25 0.4522630000000002 0.599037 1.0000\n Cf Cf1 1.0 0.36449999999999994 0.18279158200000004 0.21895262099999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ca2f71b-6440-423b-8a07-a9000313069a", "mp_id": "mp-781617", "action_prompt": "Insert a Lr atom in the line between atoms at indices 3 and 1, and the inserted atom must be 1.38 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Mn6B6O18\n_chemical_formula_sum \"Li5 Mn6 B6 O18\"\n_cell_length_a 5.942569\n_cell_length_b 8.29135288\n_cell_length_c 9.06754317\n_cell_angle_alpha 112.19005998\n_cell_angle_beta 102.75710366999999\n_cell_angle_gamma 102.45854545000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.07028999999999991 0.38898099999999997 0.2272909999999999 1.0000\n Li Li2 1.0 0.407743 0.7283209999999999 0.8925429999999996 1.0000\n Li Li3 1.0 0.5942480000000001 0.27308500000000013 0.103446 1.0000\n Li Li4 1.0 0.9217400000000001 0.6130900000000004 0.771301 1.0000\n Li Li5 1.0 0.716578 0.05824999999999977 0.5628669999999997 1.0000\n Mn Mn1 1.0 0.2188929999999998 0.9779399999999998 0.7701629999999997 1.0000\n Mn Mn2 1.0 0.12208599999999997 0.369311 0.889874 1.0000\n Mn Mn3 1.0 0.44136 0.688619 0.538576 1.0000\n Mn Mn4 1.0 0.5261459999999999 0.28828499999999985 0.4472579999999998 1.0000\n Mn Mn5 1.0 0.895733 0.65147 0.13396999999999992 1.0000\n Mn Mn6 1.0 0.7896499999999997 0.03080799999999996 0.21578999999999993 1.0000\n B B1 1.0 0.09988199999999987 0.369516 0.552027 1.0000\n B B2 1.0 0.222538 0.964175 0.10540699999999996 1.0000\n B B3 1.0 0.451161 0.704364 0.2225429999999999 1.0000\n B B4 1.0 0.5656489999999998 0.30892499999999984 0.7936749999999997 1.0000\n B B5 1.0 0.780689 0.03642399999999987 0.8793839999999997 1.0000\n B B6 1.0 0.884527 0.6160939999999999 0.44901299999999983 1.0000\n O O1 1.0 0.15749199999999985 0.8568349999999999 0.9334009999999997 1.0000\n O O2 1.0 0.11874200000000001 0.74778 0.541304 1.0000\n O O3 1.0 0.07930599999999997 0.923377 0.196057 1.0000\n O O4 1.0 0.178041 0.482162 0.722539 1.0000\n O O5 1.0 0.237175 0.407575 0.45295799999999986 1.0000\n O O6 1.0 0.231116 0.557743 0.14767499999999992 1.0000\n O O7 1.0 0.5686059999999998 0.882485 0.7969039999999996 1.0000\n O O8 1.0 0.428972 0.26222299999999965 0.8890899999999997 1.0000\n O O9 1.0 0.549212 0.806687 0.39541 1.0000\n O O10 1.0 0.4895939999999999 0.19789499999999993 0.6243279999999999 1.0000\n O O11 1.0 0.5735629999999999 0.747687 0.120161 1.0000\n O O12 1.0 0.44177499999999975 0.11346299999999997 0.1922629999999999 1.0000\n O O13 1.0 0.7806869999999999 0.4608199999999999 0.8762119999999998 1.0000\n O O14 1.0 0.7322159999999999 0.583803 0.542186 1.0000\n O O15 1.0 0.8149659999999999 0.512298 0.27871899999999983 1.0000\n O O16 1.0 0.914388 0.08327399999999995 0.7833649999999996 1.0000\n O O17 1.0 0.879601 0.22371499999999991 0.4693169999999998 1.0000\n O O18 1.0 0.8505729999999999 0.148944 0.050562999999999976 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Mn6B6O18Lr\n_chemical_formula_sum \"Li5 Mn6 B6 O18 Lr1\"\n_cell_length_a 5.942569\n_cell_length_b 8.29135288\n_cell_length_c 9.06754317\n_cell_angle_alpha 112.19005998\n_cell_angle_beta 102.75710366999999\n_cell_angle_gamma 102.45854545000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.07028999999999991 0.38898099999999997 0.2272909999999999 1.0000\n Li Li2 1.0 0.407743 0.7283209999999999 0.8925429999999996 1.0000\n Li Li3 1.0 0.5942480000000001 0.27308500000000013 0.103446 1.0000\n Li Li4 1.0 0.9217400000000001 0.6130900000000004 0.771301 1.0000\n Li Li5 1.0 0.716578 0.05824999999999977 0.5628669999999997 1.0000\n Mn Mn1 1.0 0.2188929999999998 0.9779399999999998 0.7701629999999997 1.0000\n Mn Mn2 1.0 0.12208599999999997 0.369311 0.889874 1.0000\n Mn Mn3 1.0 0.44136 0.688619 0.538576 1.0000\n Mn Mn4 1.0 0.5261459999999999 0.28828499999999985 0.4472579999999998 1.0000\n Mn Mn5 1.0 0.895733 0.65147 0.13396999999999992 1.0000\n Mn Mn6 1.0 0.7896499999999997 0.03080799999999996 0.21578999999999993 1.0000\n B B1 1.0 0.09988199999999987 0.369516 0.552027 1.0000\n B B2 1.0 0.222538 0.964175 0.10540699999999996 1.0000\n B B3 1.0 0.451161 0.704364 0.2225429999999999 1.0000\n B B4 1.0 0.5656489999999998 0.30892499999999984 0.7936749999999997 1.0000\n B B5 1.0 0.780689 0.03642399999999987 0.8793839999999997 1.0000\n B B6 1.0 0.884527 0.6160939999999999 0.44901299999999983 1.0000\n O O1 1.0 0.15749199999999985 0.8568349999999999 0.9334009999999997 1.0000\n O O2 1.0 0.11874200000000001 0.74778 0.541304 1.0000\n O O3 1.0 0.07930599999999997 0.923377 0.196057 1.0000\n O O4 1.0 0.178041 0.482162 0.722539 1.0000\n O O5 1.0 0.237175 0.407575 0.45295799999999986 1.0000\n O O6 1.0 0.231116 0.557743 0.14767499999999992 1.0000\n O O7 1.0 0.5686059999999998 0.882485 0.7969039999999996 1.0000\n O O8 1.0 0.428972 0.26222299999999965 0.8890899999999997 1.0000\n O O9 1.0 0.549212 0.806687 0.39541 1.0000\n O O10 1.0 0.4895939999999999 0.19789499999999993 0.6243279999999999 1.0000\n O O11 1.0 0.5735629999999999 0.747687 0.120161 1.0000\n O O12 1.0 0.44177499999999975 0.11346299999999997 0.1922629999999999 1.0000\n O O13 1.0 0.7806869999999999 0.4608199999999999 0.8762119999999998 1.0000\n O O14 1.0 0.7322159999999999 0.583803 0.542186 1.0000\n O O15 1.0 0.8149659999999999 0.512298 0.27871899999999983 1.0000\n O O16 1.0 0.914388 0.08327399999999995 0.7833649999999996 1.0000\n O O17 1.0 0.879601 0.22371499999999991 0.4693169999999998 1.0000\n O O18 1.0 0.8505729999999999 0.148944 0.050562999999999976 1.0000\n Lr Lr1 1.0 0.7274491339999999 0.6566473180000001 0.8171304759999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3efc537c-5837-483d-8b92-575be91b4ebb", "mp_id": "mp-1104546", "action_prompt": "Insert a P atom in the line between atoms at indices 6 and 2, and the inserted atom must be 0.98 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co2B6Mo6\n_chemical_formula_sum \"Co2 B6 Mo6\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co2B6Mo6P\n_chemical_formula_sum \"Co2 B6 Mo6 P1\"\n_cell_length_a 3.15117013\n_cell_length_b 4.49868614\n_cell_length_c 10.73849644\n_cell_angle_alpha 89.99954025\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.50151581000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.49999999999999994 4.824391244851178e-21 0.4999999999999998 1.0000\n Co Co2 1.0 0.49999999999999994 0.0 0.0 1.0000\n B B1 1.0 0.9143326000000005 0.8286651900000004 0.39718221 1.0000\n B B2 1.0 0.08566740000000003 0.17133481 0.60281779 1.0000\n B B3 1.0 0.9143361800000003 0.8286723700000003 0.10282926999999999 1.0000\n B B4 1.0 0.08566382000000003 0.17132763 0.8971707299999998 1.0000\n B B5 1.0 0.7936903900000002 0.58738178 0.25001208999999996 1.0000\n B B6 1.0 0.20630961 0.41261822 0.7499879099999998 1.0000\n Mo Mo1 1.0 0.21209183 0.42418367 0.3929161 1.0000\n Mo Mo2 1.0 0.7879081700000001 0.57581633 0.6070838999999999 1.0000\n Mo Mo3 1.0 0.21209211 0.42418422 0.10711358999999998 1.0000\n Mo Mo4 1.0 0.7879078900000002 0.57581578 0.89288641 1.0000\n Mo Mo5 1.0 0.4994320500000002 0.99886309 0.25002055 1.0000\n Mo Mo6 1.0 0.50056795 0.0011369100000000007 0.74997945 1.0000\n P P1 1.0 0.8566656236200004 0.7133317200200001 0.32683489264 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b71e8955-f995-4486-90d5-5cc7134dbef4", "mp_id": "mp-1226141", "action_prompt": "Insert a Se atom in the line between atoms at indices 12 and 9, and the inserted atom must be 1.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co12B2P2\n_chemical_formula_sum \"Co12 B2 P2\"\n_cell_length_a 4.251228\n_cell_length_b 6.5982062400000006\n_cell_length_c 6.38142602\n_cell_angle_alpha 92.76012653\n_cell_angle_beta 109.45666983\n_cell_angle_gamma 71.20698522999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.679643 0.189611 0.009376 1.0000\n Co Co2 1.0 0.8598789999999997 0.810389 0.9906239999999998 1.0000\n Co Co3 1.0 0.36667 0.956569 0.189873 1.0000\n Co Co4 1.0 0.13336600000000004 0.043431 0.810127 1.0000\n Co Co5 1.0 0.642188 0.386782 0.674117 1.0000\n Co Co6 1.0 0.354852 0.613218 0.325883 1.0000\n Co Co7 1.0 0.9850660000000003 0.348812 0.382103 1.0000\n Co Co8 1.0 0.9517749999999999 0.651188 0.617897 1.0000\n Co Co9 1.0 0.078547 0.407213 0.01894 1.0000\n Co Co10 1.0 0.46682000000000007 0.592787 0.9810599999999999 1.0000\n Co Co11 1.0 0.9727289999999997 0.950765 0.39041899999999996 1.0000\n Co Co12 1.0 0.533076 0.049235000000000015 0.609581 1.0000\n B B1 1.0 0.21523699999999996 0.3237070000000001 0.736563 1.0000\n B B2 1.0 0.802382 0.676293 0.263437 1.0000\n P P1 1.0 0.516431 0.249801 0.324891 1.0000\n P P2 1.0 0.4413409999999999 0.7501990000000001 0.6751089999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co12B2P2Se\n_chemical_formula_sum \"Co12 B2 P2 Se1\"\n_cell_length_a 4.251228\n_cell_length_b 6.5982062400000006\n_cell_length_c 6.38142602\n_cell_angle_alpha 92.76012653\n_cell_angle_beta 109.45666983\n_cell_angle_gamma 71.20698522999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.679643 0.189611 0.009376 1.0000\n Co Co2 1.0 0.8598789999999997 0.810389 0.9906239999999998 1.0000\n Co Co3 1.0 0.36667 0.956569 0.189873 1.0000\n Co Co4 1.0 0.13336600000000004 0.043431 0.810127 1.0000\n Co Co5 1.0 0.642188 0.386782 0.674117 1.0000\n Co Co6 1.0 0.354852 0.613218 0.325883 1.0000\n Co Co7 1.0 0.9850660000000003 0.348812 0.382103 1.0000\n Co Co8 1.0 0.9517749999999999 0.651188 0.617897 1.0000\n Co Co9 1.0 0.078547 0.407213 0.01894 1.0000\n Co Co10 1.0 0.46682000000000007 0.592787 0.9810599999999999 1.0000\n Co Co11 1.0 0.9727289999999997 0.950765 0.39041899999999996 1.0000\n Co Co12 1.0 0.533076 0.049235000000000015 0.609581 1.0000\n B B1 1.0 0.21523699999999996 0.3237070000000001 0.736563 1.0000\n B B2 1.0 0.802382 0.676293 0.263437 1.0000\n P P1 1.0 0.516431 0.249801 0.324891 1.0000\n P P2 1.0 0.4413409999999999 0.7501990000000001 0.6751089999999998 1.0000\n Se Se1 1.0 0.38253969500000007 0.5026452 0.8991535049999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00ec4851-1ed0-4f04-94ce-1a081e823aaa", "mp_id": "mp-675418", "action_prompt": "Insert a Ir atom in the line between atoms at indices 23 and 12, and the inserted atom must be 5.70 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural B3H18N3\n_chemical_formula_sum \"B3 H18 N3\"\n_cell_length_a 4.305688\n_cell_length_b 4.439956339999999\n_cell_length_c 11.417344070000002\n_cell_angle_alpha 100.19653617\n_cell_angle_beta 88.96740159\n_cell_angle_gamma 109.27519259\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.41342 0.26040899999999984 0.64451 1.0000\n B B2 1.0 0.744486 0.601723 0.3215549999999999 1.0000\n B B3 1.0 0.036080999999999974 0.958862 0.983866 1.0000\n H H1 1.0 0.23211100000000004 0.850311 0.926823 1.0000\n H H2 1.0 0.669748 0.46379699999999996 0.9524449999999999 1.0000\n H H3 1.0 0.5967009999999998 0.3843409999999999 0.7336150000000001 1.0000\n H H4 1.0 0.54776 0.12856299999999993 0.566172 1.0000\n H H5 1.0 0.914956 0.08767199999999999 0.712387 1.0000\n H H6 1.0 0.144298 0.881317 0.747254 1.0000\n H H7 1.0 0.9822429999999999 0.807888 0.611654 1.0000\n H H8 1.0 0.897443 0.738869 0.416149 1.0000\n H H9 1.0 0.16386799999999993 0.143517 0.075837 1.0000\n H H10 1.0 0.9178730000000002 0.09614099999999991 0.922664 1.0000\n H H11 1.0 0.913075 0.484195 0.252626 1.0000\n H H12 1.0 0.244891 0.406865 0.383881 1.0000\n H H13 1.0 0.46681400000000006 0.18131999999999995 0.40452 1.0000\n H H14 1.0 0.317309 0.15914699999999998 0.269968 1.0000\n H H15 1.0 0.3271139999999999 0.46371999999999985 0.608016 1.0000\n H H16 1.0 0.534003 0.7256009999999998 0.038363 1.0000\n H H17 1.0 0.7977359999999998 0.5835519999999997 0.092919 1.0000\n H H18 1.0 0.650988 0.789329 0.277424 1.0000\n N N1 1.0 0.09315299999999997 0.9906909999999999 0.681302 1.0000\n N N2 1.0 0.42296000000000006 0.316705 0.346761 1.0000\n N N3 1.0 0.741575 0.6628649999999997 0.019545 1.0000\n", "output": "data_image0\n_chemical_formula_structural B3H18N3Ir\n_chemical_formula_sum \"B3 H18 N3 Ir1\"\n_cell_length_a 4.305688\n_cell_length_b 4.439956339999999\n_cell_length_c 11.417344070000002\n_cell_angle_alpha 100.19653617\n_cell_angle_beta 88.96740159\n_cell_angle_gamma 109.27519259\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.41342 0.26040899999999984 0.64451 1.0000\n B B2 1.0 0.744486 0.601723 0.3215549999999999 1.0000\n B B3 1.0 0.036080999999999974 0.958862 0.983866 1.0000\n H H1 1.0 0.23211100000000004 0.850311 0.926823 1.0000\n H H2 1.0 0.669748 0.46379699999999996 0.9524449999999999 1.0000\n H H3 1.0 0.5967009999999998 0.3843409999999999 0.7336150000000001 1.0000\n H H4 1.0 0.54776 0.12856299999999993 0.566172 1.0000\n H H5 1.0 0.914956 0.08767199999999999 0.712387 1.0000\n H H6 1.0 0.144298 0.881317 0.747254 1.0000\n H H7 1.0 0.9822429999999999 0.807888 0.611654 1.0000\n H H8 1.0 0.897443 0.738869 0.416149 1.0000\n H H9 1.0 0.16386799999999993 0.143517 0.075837 1.0000\n H H10 1.0 0.9178730000000002 0.09614099999999991 0.922664 1.0000\n H H11 1.0 0.913075 0.484195 0.252626 1.0000\n H H12 1.0 0.244891 0.406865 0.383881 1.0000\n H H13 1.0 0.46681400000000006 0.18131999999999995 0.40452 1.0000\n H H14 1.0 0.317309 0.15914699999999998 0.269968 1.0000\n H H15 1.0 0.3271139999999999 0.46371999999999985 0.608016 1.0000\n H H16 1.0 0.534003 0.7256009999999998 0.038363 1.0000\n H H17 1.0 0.7977359999999998 0.5835519999999997 0.092919 1.0000\n H H18 1.0 0.650988 0.789329 0.277424 1.0000\n N N1 1.0 0.09315299999999997 0.9906909999999999 0.681302 1.0000\n N N2 1.0 0.42296000000000006 0.316705 0.346761 1.0000\n N N3 1.0 0.741575 0.6628649999999997 0.019545 1.0000\n Ir Ir1 1.0 0.831839576 0.37270231199999976 0.4819419280000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "abf2a9a1-07b8-4532-94e4-a4b15c652898", "mp_id": "mp-1095216", "action_prompt": "Insert a Rg atom in the line between atoms at indices 2 and 8, and the inserted atom must be 2.37 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd2As2O8\n_chemical_formula_sum \"Nd2 As2 O8\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd2As2O8Rg\n_chemical_formula_sum \"Nd2 As2 O8 Rg1\"\n_cell_length_a 6.84642559\n_cell_length_b 6.84641035\n_cell_length_c 6.846420990000001\n_cell_angle_alpha 136.03322193000002\n_cell_angle_beta 136.03328191999998\n_cell_angle_gamma 63.92896081000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75000077 0.25000088 0.50000092 1.0000\n Nd Nd2 1.0 0.9999989799999996 0.9999994599999998 0.9999990699999998 1.0000\n As As1 1.0 0.2499984699999999 0.75000159 0.49999987999999995 1.0000\n As As2 1.0 0.50000138 0.49999841 6.999999999999999e-08 1.0000\n O O1 1.0 0.3091435999999999 0.91825799 0.88305595 1.0000\n O O2 1.0 0.03520224999999994 0.42608874000000013 0.11694484999999996 1.0000\n O O3 1.0 0.17608671999999984 0.55914368 0.8908854699999997 1.0000\n O O4 1.0 0.66825676 0.28520232 0.10911313 1.0000\n O O5 1.0 0.44085622999999957 0.33174194999999995 0.6169437899999997 1.0000\n O O6 1.0 0.7147977399999995 0.8239112400000003 0.38305521 1.0000\n O O7 1.0 0.5739136999999999 0.6908560900000001 0.60911461 1.0000\n O O8 1.0 0.08174339999999991 0.96479766 0.39088703999999985 1.0000\n Rg Rg1 1.0 0.4005852426399997 0.41999473404000004 0.5922686249899998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a013450-9ff6-420d-90d5-c234187f3dd2", "mp_id": "mp-567967", "action_prompt": "Insert a Og atom in the line between atoms at indices 21 and 4, and the inserted atom must be 3.12 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ga4I16\n_chemical_formula_sum \"Li4 Ga4 I16\"\n_cell_length_a 7.56266035\n_cell_length_b 8.11525926\n_cell_length_c 14.93753375\n_cell_angle_alpha 87.26535003999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49393164999999983 0.14960922 0.11881127000000001 1.0000\n Li Li2 1.0 0.99393165 0.85039078 0.38118873000000014 1.0000\n Li Li3 1.0 0.006068349999999999 0.14960922 0.6188112700000001 1.0000\n Li Li4 1.0 0.50606835 0.8503907799999996 0.88118873 1.0000\n Ga Ga1 1.0 0.32731144 0.2943964099999999 0.9002751800000002 1.0000\n Ga Ga2 1.0 0.8273114399999997 0.70560359 0.59972482 1.0000\n Ga Ga3 1.0 0.17268856 0.29439641 0.40027518 1.0000\n Ga Ga4 1.0 0.6726885599999997 0.70560359 0.09972482000000005 1.0000\n I I1 1.0 0.8199844699999996 0.93705859 0.18692885000000006 1.0000\n I I2 1.0 0.6788196699999999 0.69079396 0.44658179 1.0000\n I I3 1.0 0.6462955199999997 0.18899796000000002 0.93183034 1.0000\n I I4 1.0 0.82118033 0.69079396 0.9465817900000002 1.0000\n I I5 1.0 0.17881967 0.30920604 0.05341821000000001 1.0000\n I I6 1.0 0.8165850299999998 0.43386699 0.69210511 1.0000\n I I7 1.0 0.31658503 0.56613301 0.8078948900000004 1.0000\n I I8 1.0 0.18341496999999993 0.56613301 0.30789489 1.0000\n I I9 1.0 0.3537044799999998 0.81100204 0.06816966 1.0000\n I I10 1.0 0.85370448 0.18899796 0.43183034 1.0000\n I I11 1.0 0.68341497 0.43386699 0.19210511 1.0000\n I I12 1.0 0.68001553 0.93705859 0.68692885 1.0000\n I I13 1.0 0.18001553 0.06294140999999996 0.8130711500000003 1.0000\n I I14 1.0 0.14629551999999993 0.81100204 0.5681696600000004 1.0000\n I I15 1.0 0.32118032999999985 0.30920604 0.55341821 1.0000\n I I16 1.0 0.31998446999999985 0.06294141 0.3130711500000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ga4I16Og\n_chemical_formula_sum \"Li4 Ga4 I16 Og1\"\n_cell_length_a 7.56266035\n_cell_length_b 8.11525926\n_cell_length_c 14.93753375\n_cell_angle_alpha 87.26535003999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49393164999999983 0.14960922 0.11881127000000001 1.0000\n Li Li2 1.0 0.99393165 0.85039078 0.38118873000000014 1.0000\n Li Li3 1.0 0.006068349999999999 0.14960922 0.6188112700000001 1.0000\n Li Li4 1.0 0.50606835 0.8503907799999996 0.88118873 1.0000\n Ga Ga1 1.0 0.32731144 0.2943964099999999 0.9002751800000002 1.0000\n Ga Ga2 1.0 0.8273114399999997 0.70560359 0.59972482 1.0000\n Ga Ga3 1.0 0.17268856 0.29439641 0.40027518 1.0000\n Ga Ga4 1.0 0.6726885599999997 0.70560359 0.09972482000000005 1.0000\n I I1 1.0 0.8199844699999996 0.93705859 0.18692885000000006 1.0000\n I I2 1.0 0.6788196699999999 0.69079396 0.44658179 1.0000\n I I3 1.0 0.6462955199999997 0.18899796000000002 0.93183034 1.0000\n I I4 1.0 0.82118033 0.69079396 0.9465817900000002 1.0000\n I I5 1.0 0.17881967 0.30920604 0.05341821000000001 1.0000\n I I6 1.0 0.8165850299999998 0.43386699 0.69210511 1.0000\n I I7 1.0 0.31658503 0.56613301 0.8078948900000004 1.0000\n I I8 1.0 0.18341496999999993 0.56613301 0.30789489 1.0000\n I I9 1.0 0.3537044799999998 0.81100204 0.06816966 1.0000\n I I10 1.0 0.85370448 0.18899796 0.43183034 1.0000\n I I11 1.0 0.68341497 0.43386699 0.19210511 1.0000\n I I12 1.0 0.68001553 0.93705859 0.68692885 1.0000\n I I13 1.0 0.18001553 0.06294140999999996 0.8130711500000003 1.0000\n I I14 1.0 0.14629551999999993 0.81100204 0.5681696600000004 1.0000\n I I15 1.0 0.32118032999999985 0.30920604 0.55341821 1.0000\n I I16 1.0 0.31998446999999985 0.06294141 0.3130711500000002 1.0000\n Og Og1 1.0 0.23336417751999997 0.5625147319699999 0.7279124151200003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b172b030-4d8e-4f1b-97db-c3c4cbebb077", "mp_id": "mp-772952", "action_prompt": "Insert a H atom in the line between atoms at indices 0 and 3, and the inserted atom must be 3.95 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V12Sn4O32\n_chemical_formula_sum \"Li8 V12 Sn4 O32\"\n_cell_length_a 8.510521\n_cell_length_b 8.510521\n_cell_length_c 8.510521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0036990000000000005 0.0036990000000000005 0.0036990000000000005 1.0000\n Li Li2 1.0 0.246301 0.246301 0.246301 1.0000\n Li Li3 1.0 0.253699 0.753699 0.746301 1.0000\n Li Li4 1.0 0.496301 0.9963009999999999 0.503699 1.0000\n Li Li5 1.0 0.503699 0.496301 0.9963009999999999 1.0000\n Li Li6 1.0 0.746301 0.253699 0.753699 1.0000\n Li Li7 1.0 0.753699 0.746301 0.253699 1.0000\n Li Li8 1.0 0.9963009999999999 0.503699 0.496301 1.0000\n V V1 1.0 0.111849 0.138151 0.6249999999999999 1.0000\n V V2 1.0 0.125 0.388151 0.861849 1.0000\n V V3 1.0 0.138151 0.6249999999999999 0.111849 1.0000\n V V4 1.0 0.361849 0.375 0.611849 1.0000\n V V5 1.0 0.375 0.611849 0.361849 1.0000\n V V6 1.0 0.388151 0.861849 0.125 1.0000\n V V7 1.0 0.611849 0.361849 0.375 1.0000\n V V8 1.0 0.6249999999999999 0.111849 0.138151 1.0000\n V V9 1.0 0.638151 0.875 0.888151 1.0000\n V V10 1.0 0.861849 0.125 0.388151 1.0000\n V V11 1.0 0.875 0.888151 0.638151 1.0000\n V V12 1.0 0.888151 0.638151 0.875 1.0000\n Sn Sn1 1.0 0.125 0.875 0.375 1.0000\n Sn Sn2 1.0 0.375 0.125 0.875 1.0000\n Sn Sn3 1.0 0.6249999999999999 0.6249999999999999 0.6249999999999999 1.0000\n Sn Sn4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.103628 0.121387 0.388282 1.0000\n O O2 1.0 0.111718 0.896372 0.621387 1.0000\n O O3 1.0 0.12026299999999998 0.620263 0.879737 1.0000\n O O4 1.0 0.128613 0.146372 0.861718 1.0000\n O O5 1.0 0.121387 0.388282 0.103628 1.0000\n O O6 1.0 0.129737 0.370263 0.629737 1.0000\n O O7 1.0 0.138282 0.628613 0.353628 1.0000\n O O8 1.0 0.146372 0.861718 0.128613 1.0000\n O O9 1.0 0.353628 0.138282 0.628613 1.0000\n O O10 1.0 0.361718 0.371387 0.853628 1.0000\n O O11 1.0 0.370263 0.629737 0.129737 1.0000\n O O12 1.0 0.378613 0.611718 0.603628 1.0000\n O O13 1.0 0.371387 0.853628 0.361718 1.0000\n O O14 1.0 0.379737 0.379737 0.379737 1.0000\n O O15 1.0 0.388282 0.103628 0.121387 1.0000\n O O16 1.0 0.396372 0.878613 0.888282 1.0000\n O O17 1.0 0.603628 0.378613 0.611718 1.0000\n O O18 1.0 0.611718 0.603628 0.378613 1.0000\n O O19 1.0 0.620263 0.879737 0.12026299999999998 1.0000\n O O20 1.0 0.628613 0.353628 0.138282 1.0000\n O O21 1.0 0.621387 0.111718 0.896372 1.0000\n O O22 1.0 0.629737 0.129737 0.370263 1.0000\n O O23 1.0 0.638282 0.871387 0.646372 1.0000\n O O24 1.0 0.646372 0.638282 0.871387 1.0000\n O O25 1.0 0.853628 0.361718 0.371387 1.0000\n O O26 1.0 0.861718 0.128613 0.146372 1.0000\n O O27 1.0 0.870263 0.870263 0.870263 1.0000\n O O28 1.0 0.878613 0.888282 0.396372 1.0000\n O O29 1.0 0.871387 0.646372 0.638282 1.0000\n O O30 1.0 0.879737 0.12026299999999998 0.620263 1.0000\n O O31 1.0 0.888282 0.396372 0.878613 1.0000\n O O32 1.0 0.896372 0.621387 0.111718 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V12Sn4O32H\n_chemical_formula_sum \"Li8 V12 Sn4 O32 H1\"\n_cell_length_a 8.510521\n_cell_length_b 8.510521\n_cell_length_c 8.510521\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0036990000000000005 0.0036990000000000005 0.0036990000000000005 1.0000\n Li Li2 1.0 0.246301 0.246301 0.246301 1.0000\n Li Li3 1.0 0.253699 0.753699 0.746301 1.0000\n Li Li4 1.0 0.496301 0.9963009999999999 0.503699 1.0000\n Li Li5 1.0 0.503699 0.496301 0.9963009999999999 1.0000\n Li Li6 1.0 0.746301 0.253699 0.753699 1.0000\n Li Li7 1.0 0.753699 0.746301 0.253699 1.0000\n Li Li8 1.0 0.9963009999999999 0.503699 0.496301 1.0000\n V V1 1.0 0.111849 0.138151 0.6249999999999999 1.0000\n V V2 1.0 0.125 0.388151 0.861849 1.0000\n V V3 1.0 0.138151 0.6249999999999999 0.111849 1.0000\n V V4 1.0 0.361849 0.375 0.611849 1.0000\n V V5 1.0 0.375 0.611849 0.361849 1.0000\n V V6 1.0 0.388151 0.861849 0.125 1.0000\n V V7 1.0 0.611849 0.361849 0.375 1.0000\n V V8 1.0 0.6249999999999999 0.111849 0.138151 1.0000\n V V9 1.0 0.638151 0.875 0.888151 1.0000\n V V10 1.0 0.861849 0.125 0.388151 1.0000\n V V11 1.0 0.875 0.888151 0.638151 1.0000\n V V12 1.0 0.888151 0.638151 0.875 1.0000\n Sn Sn1 1.0 0.125 0.875 0.375 1.0000\n Sn Sn2 1.0 0.375 0.125 0.875 1.0000\n Sn Sn3 1.0 0.6249999999999999 0.6249999999999999 0.6249999999999999 1.0000\n Sn Sn4 1.0 0.875 0.375 0.125 1.0000\n O O1 1.0 0.103628 0.121387 0.388282 1.0000\n O O2 1.0 0.111718 0.896372 0.621387 1.0000\n O O3 1.0 0.12026299999999998 0.620263 0.879737 1.0000\n O O4 1.0 0.128613 0.146372 0.861718 1.0000\n O O5 1.0 0.121387 0.388282 0.103628 1.0000\n O O6 1.0 0.129737 0.370263 0.629737 1.0000\n O O7 1.0 0.138282 0.628613 0.353628 1.0000\n O O8 1.0 0.146372 0.861718 0.128613 1.0000\n O O9 1.0 0.353628 0.138282 0.628613 1.0000\n O O10 1.0 0.361718 0.371387 0.853628 1.0000\n O O11 1.0 0.370263 0.629737 0.129737 1.0000\n O O12 1.0 0.378613 0.611718 0.603628 1.0000\n O O13 1.0 0.371387 0.853628 0.361718 1.0000\n O O14 1.0 0.379737 0.379737 0.379737 1.0000\n O O15 1.0 0.388282 0.103628 0.121387 1.0000\n O O16 1.0 0.396372 0.878613 0.888282 1.0000\n O O17 1.0 0.603628 0.378613 0.611718 1.0000\n O O18 1.0 0.611718 0.603628 0.378613 1.0000\n O O19 1.0 0.620263 0.879737 0.12026299999999998 1.0000\n O O20 1.0 0.628613 0.353628 0.138282 1.0000\n O O21 1.0 0.621387 0.111718 0.896372 1.0000\n O O22 1.0 0.629737 0.129737 0.370263 1.0000\n O O23 1.0 0.638282 0.871387 0.646372 1.0000\n O O24 1.0 0.646372 0.638282 0.871387 1.0000\n O O25 1.0 0.853628 0.361718 0.371387 1.0000\n O O26 1.0 0.861718 0.128613 0.146372 1.0000\n O O27 1.0 0.870263 0.870263 0.870263 1.0000\n O O28 1.0 0.878613 0.888282 0.396372 1.0000\n O O29 1.0 0.871387 0.646372 0.638282 1.0000\n O O30 1.0 0.879737 0.12026299999999998 0.620263 1.0000\n O O31 1.0 0.888282 0.396372 0.878613 1.0000\n O O32 1.0 0.896372 0.621387 0.111718 1.0000\n H H1 1.0 0.19187296399999998 0.3828729639999999 0.194699 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42ee9669-c6e5-4e35-ad59-380a10f4660d", "mp_id": "mp-1196284", "action_prompt": "Insert a Db atom in the line between atoms at indices 12 and 3, and the inserted atom must be 4.93 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural U6Al38Ni10\n_chemical_formula_sum \"U6 Al38 Ni10\"\n_cell_length_a 8.18645193\n_cell_length_b 8.18645193\n_cell_length_c 26.861989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.21855284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.883932 0.11606799999999996 0.25 1.0000\n U U2 1.0 0.11606799999999964 0.8839319999999997 0.7500000000000001 1.0000\n U U3 1.0 0.667754 0.332246 0.135963 1.0000\n U U4 1.0 0.332246 0.667754 0.8640370000000004 1.0000\n U U5 1.0 0.667754 0.332246 0.36403700000000017 1.0000\n U U6 1.0 0.332246 0.667754 0.635963 1.0000\n Al Al1 1.0 0.906679 0.093321 0.4629390000000001 1.0000\n Al Al2 1.0 0.09332099999999992 0.906679 0.537061 1.0000\n Al Al3 1.0 0.906679 0.093321 0.037061 1.0000\n Al Al4 1.0 0.09332099999999992 0.906679 0.9629390000000003 1.0000\n Al Al5 1.0 0.27585200000000015 0.724148 0.194073 1.0000\n Al Al6 1.0 0.724148 0.275852 0.805927 1.0000\n Al Al7 1.0 0.27585200000000015 0.724148 0.305927 1.0000\n Al Al8 1.0 0.724148 0.275852 0.6940730000000002 1.0000\n Al Al9 1.0 0.921708 0.078292 0.799134 1.0000\n Al Al10 1.0 0.07829199999999999 0.921708 0.20086600000000007 1.0000\n Al Al11 1.0 0.921708 0.078292 0.7008660000000002 1.0000\n Al Al12 1.0 0.07829199999999999 0.921708 0.29913400000000007 1.0000\n Al Al13 1.0 0.708279 0.291721 0.910832 1.0000\n Al Al14 1.0 0.29172099999999995 0.7082789999999998 0.089168 1.0000\n Al Al15 1.0 0.708279 0.291721 0.589168 1.0000\n Al Al16 1.0 0.29172099999999995 0.7082789999999998 0.410832 1.0000\n Al Al17 1.0 0.7356589999999998 0.2643409999999998 0.02935200000000001 1.0000\n Al Al18 1.0 0.264341 0.735659 0.970648 1.0000\n Al Al19 1.0 0.7356589999999998 0.2643409999999998 0.47064800000000007 1.0000\n Al Al20 1.0 0.264341 0.735659 0.529352 1.0000\n Al Al21 1.0 0.963321 0.036679 0.8983810000000002 1.0000\n Al Al22 1.0 0.03667899999999969 0.9633209999999996 0.10161900000000001 1.0000\n Al Al23 1.0 0.963321 0.036679 0.601619 1.0000\n Al Al24 1.0 0.03667899999999969 0.9633209999999996 0.398381 1.0000\n Al Al25 1.0 0.8683759999999999 0.1316239999999999 0.3635220000000001 1.0000\n Al Al26 1.0 0.131624 0.868376 0.6364780000000001 1.0000\n Al Al27 1.0 0.8683759999999999 0.1316239999999999 0.136478 1.0000\n Al Al28 1.0 0.131624 0.868376 0.863522 1.0000\n Al Al29 1.0 0.4321329999999998 0.567867 0.969235 1.0000\n Al Al30 1.0 0.567867 0.432133 0.030765000000000008 1.0000\n Al Al31 1.0 0.4321329999999998 0.567867 0.530765 1.0000\n Al Al32 1.0 0.567867 0.432133 0.4692350000000001 1.0000\n Al Al33 1.0 0.463189 0.536811 0.17400700000000005 1.0000\n Al Al34 1.0 0.536811 0.463189 0.825993 1.0000\n Al Al35 1.0 0.463189 0.536811 0.3259930000000001 1.0000\n Al Al36 1.0 0.536811 0.463189 0.6740070000000002 1.0000\n Al Al37 1.0 0.694646 0.305354 0.25 1.0000\n Al Al38 1.0 0.30535399999999985 0.694646 0.7500000000000001 1.0000\n Ni Ni1 1.0 0.5441599999999998 0.45584 0.25 1.0000\n Ni Ni2 1.0 0.45584 0.54416 0.7500000000000001 1.0000\n Ni Ni3 1.0 0.8404990000000001 0.159501 0.957111 1.0000\n Ni Ni4 1.0 0.15950099999999975 0.8404989999999997 0.042889 1.0000\n Ni Ni5 1.0 0.8404990000000001 0.159501 0.542889 1.0000\n Ni Ni6 1.0 0.15950099999999975 0.8404989999999997 0.45711100000000016 1.0000\n Ni Ni7 1.0 0.5531 0.44689999999999985 0.9160180000000002 1.0000\n Ni Ni8 1.0 0.44689999999999974 0.5530999999999997 0.083982 1.0000\n Ni Ni9 1.0 0.5531 0.44689999999999985 0.5839820000000001 1.0000\n Ni Ni10 1.0 0.44689999999999974 0.5530999999999997 0.416018 1.0000\n", "output": "data_image0\n_chemical_formula_structural U6Al38Ni10Db\n_chemical_formula_sum \"U6 Al38 Ni10 Db1\"\n_cell_length_a 8.18645193\n_cell_length_b 8.18645193\n_cell_length_c 26.861989\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 151.21855284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.883932 0.11606799999999996 0.25 1.0000\n U U2 1.0 0.11606799999999964 0.8839319999999997 0.7500000000000001 1.0000\n U U3 1.0 0.667754 0.332246 0.135963 1.0000\n U U4 1.0 0.332246 0.667754 0.8640370000000004 1.0000\n U U5 1.0 0.667754 0.332246 0.36403700000000017 1.0000\n U U6 1.0 0.332246 0.667754 0.635963 1.0000\n Al Al1 1.0 0.906679 0.093321 0.4629390000000001 1.0000\n Al Al2 1.0 0.09332099999999992 0.906679 0.537061 1.0000\n Al Al3 1.0 0.906679 0.093321 0.037061 1.0000\n Al Al4 1.0 0.09332099999999992 0.906679 0.9629390000000003 1.0000\n Al Al5 1.0 0.27585200000000015 0.724148 0.194073 1.0000\n Al Al6 1.0 0.724148 0.275852 0.805927 1.0000\n Al Al7 1.0 0.27585200000000015 0.724148 0.305927 1.0000\n Al Al8 1.0 0.724148 0.275852 0.6940730000000002 1.0000\n Al Al9 1.0 0.921708 0.078292 0.799134 1.0000\n Al Al10 1.0 0.07829199999999999 0.921708 0.20086600000000007 1.0000\n Al Al11 1.0 0.921708 0.078292 0.7008660000000002 1.0000\n Al Al12 1.0 0.07829199999999999 0.921708 0.29913400000000007 1.0000\n Al Al13 1.0 0.708279 0.291721 0.910832 1.0000\n Al Al14 1.0 0.29172099999999995 0.7082789999999998 0.089168 1.0000\n Al Al15 1.0 0.708279 0.291721 0.589168 1.0000\n Al Al16 1.0 0.29172099999999995 0.7082789999999998 0.410832 1.0000\n Al Al17 1.0 0.7356589999999998 0.2643409999999998 0.02935200000000001 1.0000\n Al Al18 1.0 0.264341 0.735659 0.970648 1.0000\n Al Al19 1.0 0.7356589999999998 0.2643409999999998 0.47064800000000007 1.0000\n Al Al20 1.0 0.264341 0.735659 0.529352 1.0000\n Al Al21 1.0 0.963321 0.036679 0.8983810000000002 1.0000\n Al Al22 1.0 0.03667899999999969 0.9633209999999996 0.10161900000000001 1.0000\n Al Al23 1.0 0.963321 0.036679 0.601619 1.0000\n Al Al24 1.0 0.03667899999999969 0.9633209999999996 0.398381 1.0000\n Al Al25 1.0 0.8683759999999999 0.1316239999999999 0.3635220000000001 1.0000\n Al Al26 1.0 0.131624 0.868376 0.6364780000000001 1.0000\n Al Al27 1.0 0.8683759999999999 0.1316239999999999 0.136478 1.0000\n Al Al28 1.0 0.131624 0.868376 0.863522 1.0000\n Al Al29 1.0 0.4321329999999998 0.567867 0.969235 1.0000\n Al Al30 1.0 0.567867 0.432133 0.030765000000000008 1.0000\n Al Al31 1.0 0.4321329999999998 0.567867 0.530765 1.0000\n Al Al32 1.0 0.567867 0.432133 0.4692350000000001 1.0000\n Al Al33 1.0 0.463189 0.536811 0.17400700000000005 1.0000\n Al Al34 1.0 0.536811 0.463189 0.825993 1.0000\n Al Al35 1.0 0.463189 0.536811 0.3259930000000001 1.0000\n Al Al36 1.0 0.536811 0.463189 0.6740070000000002 1.0000\n Al Al37 1.0 0.694646 0.305354 0.25 1.0000\n Al Al38 1.0 0.30535399999999985 0.694646 0.7500000000000001 1.0000\n Ni Ni1 1.0 0.5441599999999998 0.45584 0.25 1.0000\n Ni Ni2 1.0 0.45584 0.54416 0.7500000000000001 1.0000\n Ni Ni3 1.0 0.8404990000000001 0.159501 0.957111 1.0000\n Ni Ni4 1.0 0.15950099999999975 0.8404989999999997 0.042889 1.0000\n Ni Ni5 1.0 0.8404990000000001 0.159501 0.542889 1.0000\n Ni Ni6 1.0 0.15950099999999975 0.8404989999999997 0.45711100000000016 1.0000\n Ni Ni7 1.0 0.5531 0.44689999999999985 0.9160180000000002 1.0000\n Ni Ni8 1.0 0.44689999999999974 0.5530999999999997 0.083982 1.0000\n Ni Ni9 1.0 0.5531 0.44689999999999985 0.5839820000000001 1.0000\n Ni Ni10 1.0 0.44689999999999974 0.5530999999999997 0.416018 1.0000\n Db Db1 1.0 0.29434923200000007 0.7056507679999999 0.48898708000000013 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06471c03-68ca-4e96-ad48-3ee53a52a787", "mp_id": "mp-1041629", "action_prompt": "Insert a Er atom in the line between atoms at indices 23 and 19, and the inserted atom must be 3.24 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Co8O16\n_chemical_formula_sum \"Mg4 Co8 O16\"\n_cell_length_a 2.929494\n_cell_length_b 9.617007\n_cell_length_c 9.669462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7614330000000001 0.25 0.8603549999999999 1.0000\n Mg Mg2 1.0 0.7614330000000001 0.75 0.639645 1.0000\n Mg Mg3 1.0 0.23856700000000003 0.25 0.360355 1.0000\n Mg Mg4 1.0 0.23856700000000003 0.75 0.139645 1.0000\n Co Co1 1.0 0.252966 0.072104 0.616993 1.0000\n Co Co2 1.0 0.252966 0.572104 0.8830069999999999 1.0000\n Co Co3 1.0 0.747034 0.572104 0.383007 1.0000\n Co Co4 1.0 0.252966 0.927896 0.8830069999999999 1.0000\n Co Co5 1.0 0.747034 0.927896 0.383007 1.0000\n Co Co6 1.0 0.252966 0.427896 0.616993 1.0000\n Co Co7 1.0 0.747034 0.427896 0.11699299999999999 1.0000\n Co Co8 1.0 0.747034 0.072104 0.11699299999999999 1.0000\n O O1 1.0 0.7503340000000001 0.385419 0.47274599999999994 1.0000\n O O2 1.0 0.249666 0.614581 0.527254 1.0000\n O O3 1.0 0.755259 0.4999999999999999 0.75 1.0000\n O O4 1.0 0.249666 0.385419 0.972746 1.0000\n O O5 1.0 0.249666 0.114581 0.972746 1.0000\n O O6 1.0 0.260327 0.75 0.79332 1.0000\n O O7 1.0 0.7503340000000001 0.614581 0.027254 1.0000\n O O8 1.0 0.739673 0.75 0.29331999999999997 1.0000\n O O9 1.0 0.755259 0.0 0.75 1.0000\n O O10 1.0 0.244741 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.7503340000000001 0.114581 0.47274599999999994 1.0000\n O O12 1.0 0.739673 0.25 0.20667999999999995 1.0000\n O O13 1.0 0.260327 0.25 0.7066799999999999 1.0000\n O O14 1.0 0.244741 0.0 0.25 1.0000\n O O15 1.0 0.7503340000000001 0.8854190000000001 0.027254 1.0000\n O O16 1.0 0.249666 0.8854190000000001 0.527254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Co8O16Er\n_chemical_formula_sum \"Mg4 Co8 O16 Er1\"\n_cell_length_a 2.929494\n_cell_length_b 9.617007\n_cell_length_c 9.669462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7614330000000001 0.25 0.8603549999999999 1.0000\n Mg Mg2 1.0 0.7614330000000001 0.75 0.639645 1.0000\n Mg Mg3 1.0 0.23856700000000003 0.25 0.360355 1.0000\n Mg Mg4 1.0 0.23856700000000003 0.75 0.139645 1.0000\n Co Co1 1.0 0.252966 0.072104 0.616993 1.0000\n Co Co2 1.0 0.252966 0.572104 0.8830069999999999 1.0000\n Co Co3 1.0 0.747034 0.572104 0.383007 1.0000\n Co Co4 1.0 0.252966 0.927896 0.8830069999999999 1.0000\n Co Co5 1.0 0.747034 0.927896 0.383007 1.0000\n Co Co6 1.0 0.252966 0.427896 0.616993 1.0000\n Co Co7 1.0 0.747034 0.427896 0.11699299999999999 1.0000\n Co Co8 1.0 0.747034 0.072104 0.11699299999999999 1.0000\n O O1 1.0 0.7503340000000001 0.385419 0.47274599999999994 1.0000\n O O2 1.0 0.249666 0.614581 0.527254 1.0000\n O O3 1.0 0.755259 0.4999999999999999 0.75 1.0000\n O O4 1.0 0.249666 0.385419 0.972746 1.0000\n O O5 1.0 0.249666 0.114581 0.972746 1.0000\n O O6 1.0 0.260327 0.75 0.79332 1.0000\n O O7 1.0 0.7503340000000001 0.614581 0.027254 1.0000\n O O8 1.0 0.739673 0.75 0.29331999999999997 1.0000\n O O9 1.0 0.755259 0.0 0.75 1.0000\n O O10 1.0 0.244741 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.7503340000000001 0.114581 0.47274599999999994 1.0000\n O O12 1.0 0.739673 0.25 0.20667999999999995 1.0000\n O O13 1.0 0.260327 0.25 0.7066799999999999 1.0000\n O O14 1.0 0.244741 0.0 0.25 1.0000\n O O15 1.0 0.7503340000000001 0.8854190000000001 0.027254 1.0000\n O O16 1.0 0.249666 0.8854190000000001 0.527254 1.0000\n Er Er1 1.0 0.739673 0.5815 0.2641223199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bec9a862-ed4b-45ca-87b7-93b087577e7e", "mp_id": "mp-766533", "action_prompt": "Insert a Pr atom in the line between atoms at indices 5 and 3, and the inserted atom must be 3.11 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Cr3FeP4C4O28\n_chemical_formula_sum \"Li12 Cr3 Fe1 P4 C4 O28\"\n_cell_length_a 6.470404\n_cell_length_b 8.650314\n_cell_length_c 10.02797152\n_cell_angle_alpha 85.61151376999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.905325 0.617605 1.0000\n Li Li2 1.0 0.0 0.9037269999999997 0.12051400000000002 1.0000\n Li Li3 1.0 0.22517100000000004 0.726286 0.8747570000000001 1.0000\n Li Li4 1.0 0.774829 0.726286 0.8747570000000001 1.0000\n Li Li5 1.0 0.225601 0.726143 0.375173 1.0000\n Li Li6 1.0 0.774399 0.726143 0.375173 1.0000\n Li Li7 1.0 0.726249 0.273879 0.625054 1.0000\n Li Li8 1.0 0.273751 0.273879 0.625054 1.0000\n Li Li9 1.0 0.726251 0.273159 0.125516 1.0000\n Li Li10 1.0 0.273749 0.273159 0.125516 1.0000\n Li Li11 1.0 0.49999999999999994 0.097559 0.8805850000000001 1.0000\n Li Li12 1.0 0.49999999999999994 0.09730499999999999 0.380612 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.6648119999999997 0.6069560000000002 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.664496 0.106941 1.0000\n Cr Cr3 1.0 0.0 0.334521 0.8924900000000002 1.0000\n Fe Fe1 1.0 0.0 0.334353 0.394882 1.0000\n P P1 1.0 0.0 0.588934 0.641339 1.0000\n P P2 1.0 0.0 0.586254 0.141043 1.0000\n P P3 1.0 0.49999999999999994 0.41123600000000005 0.859246 1.0000\n P P4 1.0 0.49999999999999994 0.410893 0.3597610000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9682959999999999 0.6469010000000001 1.0000\n C C2 1.0 0.49999999999999994 0.968362 0.146603 1.0000\n C C3 1.0 0.0 0.031523999999999996 0.853139 1.0000\n C C4 1.0 0.0 0.03477199999999999 0.3507650000000001 1.0000\n O O1 1.0 0.49999999999999994 0.938919 0.523109 1.0000\n O O2 1.0 0.0 0.889654 0.8169940000000001 1.0000\n O O3 1.0 0.49999999999999994 0.9387069999999998 0.022808 1.0000\n O O4 1.0 0.49999999999999994 0.852807 0.739521 1.0000\n O O5 1.0 0.0 0.890436 0.320467 1.0000\n O O6 1.0 0.49999999999999994 0.852911 0.23931 1.0000\n O O7 1.0 0.18649900000000003 0.68805 0.585089 1.0000\n O O8 1.0 0.8135010000000001 0.68805 0.585089 1.0000\n O O9 1.0 0.186311 0.687165 0.08741 1.0000\n O O10 1.0 0.813689 0.687165 0.08741 1.0000\n O O11 1.0 0.49999999999999994 0.577787 0.9066020000000001 1.0000\n O O12 1.0 0.0 0.58063 0.7966320000000001 1.0000\n O O13 1.0 0.49999999999999994 0.577629 0.40637600000000007 1.0000\n O O14 1.0 0.0 0.571253 0.297229 1.0000\n O O15 1.0 0.49999999999999994 0.4209049999999999 0.703912 1.0000\n O O16 1.0 0.0 0.422282 0.595252 1.0000\n O O17 1.0 0.49999999999999994 0.4200299999999998 0.204479 1.0000\n O O18 1.0 0.0 0.422047 0.09089900000000001 1.0000\n O O19 1.0 0.31356800000000007 0.312161 0.914788 1.0000\n O O20 1.0 0.686432 0.312161 0.914788 1.0000\n O O21 1.0 0.687287 0.312289 0.41534100000000007 1.0000\n O O22 1.0 0.312713 0.312289 0.41534100000000007 1.0000\n O O23 1.0 0.0 0.146782 0.760472 1.0000\n O O24 1.0 0.49999999999999994 0.10997499999999999 0.6825130000000001 1.0000\n O O25 1.0 0.0 0.146116 0.255312 1.0000\n O O26 1.0 0.0 0.060401 0.9767210000000001 1.0000\n O O27 1.0 0.49999999999999994 0.10992100000000002 0.182228 1.0000\n O O28 1.0 0.0 0.07017699999999999 0.473528 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Cr3FeP4C4O28Pr\n_chemical_formula_sum \"Li12 Cr3 Fe1 P4 C4 O28 Pr1\"\n_cell_length_a 6.470404\n_cell_length_b 8.650314\n_cell_length_c 10.02797152\n_cell_angle_alpha 85.61151376999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.905325 0.617605 1.0000\n Li Li2 1.0 0.0 0.9037269999999997 0.12051400000000002 1.0000\n Li Li3 1.0 0.22517100000000004 0.726286 0.8747570000000001 1.0000\n Li Li4 1.0 0.774829 0.726286 0.8747570000000001 1.0000\n Li Li5 1.0 0.225601 0.726143 0.375173 1.0000\n Li Li6 1.0 0.774399 0.726143 0.375173 1.0000\n Li Li7 1.0 0.726249 0.273879 0.625054 1.0000\n Li Li8 1.0 0.273751 0.273879 0.625054 1.0000\n Li Li9 1.0 0.726251 0.273159 0.125516 1.0000\n Li Li10 1.0 0.273749 0.273159 0.125516 1.0000\n Li Li11 1.0 0.49999999999999994 0.097559 0.8805850000000001 1.0000\n Li Li12 1.0 0.49999999999999994 0.09730499999999999 0.380612 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.6648119999999997 0.6069560000000002 1.0000\n Cr Cr2 1.0 0.49999999999999994 0.664496 0.106941 1.0000\n Cr Cr3 1.0 0.0 0.334521 0.8924900000000002 1.0000\n Fe Fe1 1.0 0.0 0.334353 0.394882 1.0000\n P P1 1.0 0.0 0.588934 0.641339 1.0000\n P P2 1.0 0.0 0.586254 0.141043 1.0000\n P P3 1.0 0.49999999999999994 0.41123600000000005 0.859246 1.0000\n P P4 1.0 0.49999999999999994 0.410893 0.3597610000000001 1.0000\n C C1 1.0 0.49999999999999994 0.9682959999999999 0.6469010000000001 1.0000\n C C2 1.0 0.49999999999999994 0.968362 0.146603 1.0000\n C C3 1.0 0.0 0.031523999999999996 0.853139 1.0000\n C C4 1.0 0.0 0.03477199999999999 0.3507650000000001 1.0000\n O O1 1.0 0.49999999999999994 0.938919 0.523109 1.0000\n O O2 1.0 0.0 0.889654 0.8169940000000001 1.0000\n O O3 1.0 0.49999999999999994 0.9387069999999998 0.022808 1.0000\n O O4 1.0 0.49999999999999994 0.852807 0.739521 1.0000\n O O5 1.0 0.0 0.890436 0.320467 1.0000\n O O6 1.0 0.49999999999999994 0.852911 0.23931 1.0000\n O O7 1.0 0.18649900000000003 0.68805 0.585089 1.0000\n O O8 1.0 0.8135010000000001 0.68805 0.585089 1.0000\n O O9 1.0 0.186311 0.687165 0.08741 1.0000\n O O10 1.0 0.813689 0.687165 0.08741 1.0000\n O O11 1.0 0.49999999999999994 0.577787 0.9066020000000001 1.0000\n O O12 1.0 0.0 0.58063 0.7966320000000001 1.0000\n O O13 1.0 0.49999999999999994 0.577629 0.40637600000000007 1.0000\n O O14 1.0 0.0 0.571253 0.297229 1.0000\n O O15 1.0 0.49999999999999994 0.4209049999999999 0.703912 1.0000\n O O16 1.0 0.0 0.422282 0.595252 1.0000\n O O17 1.0 0.49999999999999994 0.4200299999999998 0.204479 1.0000\n O O18 1.0 0.0 0.422047 0.09089900000000001 1.0000\n O O19 1.0 0.31356800000000007 0.312161 0.914788 1.0000\n O O20 1.0 0.686432 0.312161 0.914788 1.0000\n O O21 1.0 0.687287 0.312289 0.41534100000000007 1.0000\n O O22 1.0 0.312713 0.312289 0.41534100000000007 1.0000\n O O23 1.0 0.0 0.146782 0.760472 1.0000\n O O24 1.0 0.49999999999999994 0.10997499999999999 0.6825130000000001 1.0000\n O O25 1.0 0.0 0.146116 0.255312 1.0000\n O O26 1.0 0.0 0.060401 0.9767210000000001 1.0000\n O O27 1.0 0.49999999999999994 0.10992100000000002 0.182228 1.0000\n O O28 1.0 0.0 0.07017699999999999 0.473528 1.0000\n Pr Pr1 1.0 0.7746656 0.72623166 0.68491508 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a75a5344-f893-45a8-a93f-e531743ce6f5", "mp_id": "mp-1214689", "action_prompt": "Insert a Pr atom in the line between atoms at indices 31 and 24, and the inserted atom must be 5.23 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce8In24Pt8\n_chemical_formula_sum \"Ce8 In24 Pt8\"\n_cell_length_a 9.83762838\n_cell_length_b 9.83762838\n_cell_length_c 9.83762838\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Ce Ce2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ce Ce4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Ce Ce5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Ce Ce6 1.0 0.4999999999999999 0.75 0.0 1.0000\n Ce Ce7 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ce Ce8 1.0 0.0 0.4999999999999999 0.75 1.0000\n In In1 1.0 0.0 0.15216505 0.31926833 1.0000\n In In2 1.0 0.0 0.84783495 0.68073167 1.0000\n In In3 1.0 0.0 0.84783495 0.31926833 1.0000\n In In4 1.0 0.0 0.15216505 0.68073167 1.0000\n In In5 1.0 0.31926833 0.0 0.15216505 1.0000\n In In6 1.0 0.65216505 0.4999999999999999 0.18073167 1.0000\n In In7 1.0 0.68073167 0.0 0.84783495 1.0000\n In In8 1.0 0.34783495 0.4999999999999999 0.81926833 1.0000\n In In9 1.0 0.31926833 0.0 0.84783495 1.0000\n In In10 1.0 0.34783495 0.4999999999999999 0.18073167 1.0000\n In In11 1.0 0.68073167 0.0 0.15216505 1.0000\n In In12 1.0 0.65216505 0.4999999999999999 0.81926833 1.0000\n In In13 1.0 0.15216505 0.31926833 0.0 1.0000\n In In14 1.0 0.4999999999999999 0.81926833 0.34783495 1.0000\n In In15 1.0 0.84783495 0.68073167 0.0 1.0000\n In In16 1.0 0.4999999999999999 0.18073167 0.65216505 1.0000\n In In17 1.0 0.15216505 0.68073167 0.0 1.0000\n In In18 1.0 0.4999999999999999 0.18073167 0.34783495 1.0000\n In In19 1.0 0.84783495 0.31926833 0.0 1.0000\n In In20 1.0 0.4999999999999999 0.81926833 0.65216505 1.0000\n In In21 1.0 0.18073167 0.65216505 0.4999999999999999 1.0000\n In In22 1.0 0.81926833 0.34783495 0.4999999999999999 1.0000\n In In23 1.0 0.18073167 0.34783495 0.4999999999999999 1.0000\n In In24 1.0 0.81926833 0.65216505 0.4999999999999999 1.0000\n Pt Pt1 1.0 0.25 0.25 0.25 1.0000\n Pt Pt2 1.0 0.75 0.75 0.75 1.0000\n Pt Pt3 1.0 0.75 0.75 0.25 1.0000\n Pt Pt4 1.0 0.75 0.25 0.75 1.0000\n Pt Pt5 1.0 0.25 0.25 0.75 1.0000\n Pt Pt6 1.0 0.25 0.75 0.25 1.0000\n Pt Pt7 1.0 0.25 0.75 0.75 1.0000\n Pt Pt8 1.0 0.75 0.25 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce8In24Pt8Pr\n_chemical_formula_sum \"Ce8 In24 Pt8 Pr1\"\n_cell_length_a 9.83762838\n_cell_length_b 9.83762838\n_cell_length_c 9.83762838\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Ce Ce2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ce Ce3 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ce Ce4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Ce Ce5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Ce Ce6 1.0 0.4999999999999999 0.75 0.0 1.0000\n Ce Ce7 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ce Ce8 1.0 0.0 0.4999999999999999 0.75 1.0000\n In In1 1.0 0.0 0.15216505 0.31926833 1.0000\n In In2 1.0 0.0 0.84783495 0.68073167 1.0000\n In In3 1.0 0.0 0.84783495 0.31926833 1.0000\n In In4 1.0 0.0 0.15216505 0.68073167 1.0000\n In In5 1.0 0.31926833 0.0 0.15216505 1.0000\n In In6 1.0 0.65216505 0.4999999999999999 0.18073167 1.0000\n In In7 1.0 0.68073167 0.0 0.84783495 1.0000\n In In8 1.0 0.34783495 0.4999999999999999 0.81926833 1.0000\n In In9 1.0 0.31926833 0.0 0.84783495 1.0000\n In In10 1.0 0.34783495 0.4999999999999999 0.18073167 1.0000\n In In11 1.0 0.68073167 0.0 0.15216505 1.0000\n In In12 1.0 0.65216505 0.4999999999999999 0.81926833 1.0000\n In In13 1.0 0.15216505 0.31926833 0.0 1.0000\n In In14 1.0 0.4999999999999999 0.81926833 0.34783495 1.0000\n In In15 1.0 0.84783495 0.68073167 0.0 1.0000\n In In16 1.0 0.4999999999999999 0.18073167 0.65216505 1.0000\n In In17 1.0 0.15216505 0.68073167 0.0 1.0000\n In In18 1.0 0.4999999999999999 0.18073167 0.34783495 1.0000\n In In19 1.0 0.84783495 0.31926833 0.0 1.0000\n In In20 1.0 0.4999999999999999 0.81926833 0.65216505 1.0000\n In In21 1.0 0.18073167 0.65216505 0.4999999999999999 1.0000\n In In22 1.0 0.81926833 0.34783495 0.4999999999999999 1.0000\n In In23 1.0 0.18073167 0.34783495 0.4999999999999999 1.0000\n In In24 1.0 0.81926833 0.65216505 0.4999999999999999 1.0000\n Pt Pt1 1.0 0.25 0.25 0.25 1.0000\n Pt Pt2 1.0 0.75 0.75 0.75 1.0000\n Pt Pt3 1.0 0.75 0.75 0.25 1.0000\n Pt Pt4 1.0 0.75 0.25 0.75 1.0000\n Pt Pt5 1.0 0.25 0.25 0.75 1.0000\n Pt Pt6 1.0 0.25 0.75 0.25 1.0000\n Pt Pt7 1.0 0.25 0.75 0.75 1.0000\n Pt Pt8 1.0 0.75 0.25 0.25 1.0000\n Pr Pr1 1.0 0.39432354063999997 0.67036198694 0.18149999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c58c05a3-b22d-49b5-8d6c-6465a760f5e9", "mp_id": "mp-764443", "action_prompt": "Insert a Li atom in the line between atoms at indices 13 and 7, and the inserted atom must be 0.89 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Fe3W2O16\n_chemical_formula_sum \"Li4 Mn3 Fe3 W2 O16\"\n_cell_length_a 5.96236\n_cell_length_b 6.048732359999999\n_cell_length_c 9.872432370000002\n_cell_angle_alpha 88.54895862\n_cell_angle_beta 89.19172718999998\n_cell_angle_gamma 60.51180037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6599830000000001 0.6771699999999999 0.90989 1.0000\n Li Li2 1.0 0.9957060000000002 0.008096999999999998 0.987842 1.0000\n Li Li3 1.0 6.300000000001224e-05 0.993034 0.48522499999999996 1.0000\n Li Li4 1.0 0.34056400000000003 0.329362 0.40817100000000006 1.0000\n Mn Mn1 1.0 0.830164 0.340164 0.21059699999999998 1.0000\n Mn Mn2 1.0 0.6615130000000001 0.171236 0.713655 1.0000\n Mn Mn3 1.0 0.16665200000000002 0.17474199999999998 0.713395 1.0000\n Fe Fe1 1.0 0.823928 0.833519 0.21591199999999997 1.0000\n Fe Fe2 1.0 0.3372000000000001 0.831978 0.214197 1.0000\n Fe Fe3 1.0 0.169402 0.660963 0.713442 1.0000\n W W1 1.0 0.671392 0.665224 0.483632 1.0000\n W W2 1.0 0.316978 0.355713 0.987141 1.0000\n O O1 1.0 0.8357760000000002 0.809543 0.585332 1.0000\n O O2 1.0 0.534279 0.957051 0.354492 1.0000\n O O3 1.0 0.676931 0.65859 0.11373 1.0000\n O O4 1.0 0.9862490000000002 0.012157000000000001 0.297836 1.0000\n O O5 1.0 0.9919310000000001 0.012287000000000001 0.7999 1.0000\n O O6 1.0 0.354041 0.81322 0.578813 1.0000\n O O7 1.0 0.969121 0.526684 0.350785 1.0000\n O O8 1.0 0.5427740000000001 0.501059 0.353809 1.0000\n O O9 1.0 0.16081200000000007 0.6563399999999999 0.089889 1.0000\n O O10 1.0 0.839643 0.329212 0.591122 1.0000\n O O11 1.0 0.479161 0.486243 0.860961 1.0000\n O O12 1.0 0.031922000000000054 0.48534899999999986 0.858891 1.0000\n O O13 1.0 0.34682400000000013 0.316744 0.613643 1.0000\n O O14 1.0 0.6450690000000002 0.163113 0.086559 1.0000\n O O15 1.0 0.471999 0.050012 0.843337 1.0000\n O O16 1.0 0.16022 0.181192 0.085645 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Fe3W2O16Li\n_chemical_formula_sum \"Li5 Mn3 Fe3 W2 O16\"\n_cell_length_a 5.96236\n_cell_length_b 6.048732359999999\n_cell_length_c 9.872432370000002\n_cell_angle_alpha 88.54895862\n_cell_angle_beta 89.19172718999998\n_cell_angle_gamma 60.51180037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.6599830000000001 0.6771699999999999 0.90989 1.0000\n Li Li2 1.0 0.9957060000000002 0.008096999999999998 0.987842 1.0000\n Li Li3 1.0 6.300000000001224e-05 0.993034 0.48522499999999996 1.0000\n Li Li4 1.0 0.34056400000000003 0.329362 0.40817100000000006 1.0000\n Mn Mn1 1.0 0.830164 0.340164 0.21059699999999998 1.0000\n Mn Mn2 1.0 0.6615130000000001 0.171236 0.713655 1.0000\n Mn Mn3 1.0 0.16665200000000002 0.17474199999999998 0.713395 1.0000\n Fe Fe1 1.0 0.823928 0.833519 0.21591199999999997 1.0000\n Fe Fe2 1.0 0.3372000000000001 0.831978 0.214197 1.0000\n Fe Fe3 1.0 0.169402 0.660963 0.713442 1.0000\n W W1 1.0 0.671392 0.665224 0.483632 1.0000\n W W2 1.0 0.316978 0.355713 0.987141 1.0000\n O O1 1.0 0.8357760000000002 0.809543 0.585332 1.0000\n O O2 1.0 0.534279 0.957051 0.354492 1.0000\n O O3 1.0 0.676931 0.65859 0.11373 1.0000\n O O4 1.0 0.9862490000000002 0.012157000000000001 0.297836 1.0000\n O O5 1.0 0.9919310000000001 0.012287000000000001 0.7999 1.0000\n O O6 1.0 0.354041 0.81322 0.578813 1.0000\n O O7 1.0 0.969121 0.526684 0.350785 1.0000\n O O8 1.0 0.5427740000000001 0.501059 0.353809 1.0000\n O O9 1.0 0.16081200000000007 0.6563399999999999 0.089889 1.0000\n O O10 1.0 0.839643 0.329212 0.591122 1.0000\n O O11 1.0 0.479161 0.486243 0.860961 1.0000\n O O12 1.0 0.031922000000000054 0.48534899999999986 0.858891 1.0000\n O O13 1.0 0.34682400000000013 0.316744 0.613643 1.0000\n O O14 1.0 0.6450690000000002 0.163113 0.086559 1.0000\n O O15 1.0 0.471999 0.050012 0.843337 1.0000\n O O16 1.0 0.16022 0.181192 0.085645 1.0000\n Li Li5 1.0 0.6605659639999999 0.903191048 0.29407111999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9f3e41f-ebe0-43bb-9529-3c6ab78d5cc5", "mp_id": "mp-5794", "action_prompt": "Insert a Fm atom in the line between atoms at indices 3 and 1, and the inserted atom must be 3.36 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ga4O8\n_chemical_formula_sum \"Zn2 Ga4 O8\"\n_cell_length_a 5.89895224\n_cell_length_b 5.898952539999999\n_cell_length_c 5.89895211\n_cell_angle_alpha 59.999991269999995\n_cell_angle_beta 59.99998957999999\n_cell_angle_gamma 59.999991470000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.12500000000000003 0.125 0.125 1.0000\n Zn Zn2 1.0 0.875 0.875 0.875 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ga Ga2 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga3 1.0 3.387722705694057e-16 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.73849449 0.7384944899999999 0.73849449 1.0000\n O O2 1.0 0.26150550999999983 0.26150551 0.71548448 1.0000\n O O3 1.0 0.26150551 0.71548448 0.26150551000000005 1.0000\n O O4 1.0 0.71548448 0.26150550999999994 0.26150551000000005 1.0000\n O O5 1.0 0.73849449 0.28451552 0.73849449 1.0000\n O O6 1.0 0.2845155200000001 0.7384944899999999 0.73849449 1.0000\n O O7 1.0 0.26150550999999994 0.26150550999999994 0.26150551000000005 1.0000\n O O8 1.0 0.73849449 0.7384944900000002 0.28451552 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ga4O8Fm\n_chemical_formula_sum \"Zn2 Ga4 O8 Fm1\"\n_cell_length_a 5.89895224\n_cell_length_b 5.898952539999999\n_cell_length_c 5.89895211\n_cell_angle_alpha 59.999991269999995\n_cell_angle_beta 59.99998957999999\n_cell_angle_gamma 59.999991470000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.12500000000000003 0.125 0.125 1.0000\n Zn Zn2 1.0 0.875 0.875 0.875 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Ga Ga2 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga3 1.0 3.387722705694057e-16 0.49999999999999994 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.49999999999999983 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.73849449 0.7384944899999999 0.73849449 1.0000\n O O2 1.0 0.26150550999999983 0.26150551 0.71548448 1.0000\n O O3 1.0 0.26150551 0.71548448 0.26150551000000005 1.0000\n O O4 1.0 0.71548448 0.26150550999999994 0.26150551000000005 1.0000\n O O5 1.0 0.73849449 0.28451552 0.73849449 1.0000\n O O6 1.0 0.2845155200000001 0.7384944899999999 0.73849449 1.0000\n O O7 1.0 0.26150550999999994 0.26150550999999994 0.26150551000000005 1.0000\n O O8 1.0 0.73849449 0.7384944900000002 0.28451552 1.0000\n Fm Fm1 1.0 0.732875 0.7328749999999999 0.7328749999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73033d7c-e3cd-4c9d-b8a9-c5a4ab25268e", "mp_id": "mp-1196179", "action_prompt": "Insert a Tl atom in the line between atoms at indices 38 and 4, and the inserted atom must be 7.48 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm16Cr8S32\n_chemical_formula_sum \"Tm16 Cr8 S32\"\n_cell_length_a 7.410917\n_cell_length_b 12.50779\n_cell_length_c 12.383987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.883693 0.56469 0.126986 1.0000\n Tm Tm2 1.0 0.116307 0.06469 0.873014 1.0000\n Tm Tm3 1.0 0.883693 0.06469 0.37301399999999996 1.0000\n Tm Tm4 1.0 0.116307 0.56469 0.626986 1.0000\n Tm Tm5 1.0 0.871087 0.734042 0.8659039999999999 1.0000\n Tm Tm6 1.0 0.128913 0.234042 0.134096 1.0000\n Tm Tm7 1.0 0.871087 0.234042 0.634096 1.0000\n Tm Tm8 1.0 0.128913 0.734042 0.365904 1.0000\n Tm Tm9 1.0 0.382885 0.9251330000000001 0.109656 1.0000\n Tm Tm10 1.0 0.617115 0.425133 0.890344 1.0000\n Tm Tm11 1.0 0.382885 0.425133 0.39034399999999997 1.0000\n Tm Tm12 1.0 0.617115 0.9251330000000001 0.609656 1.0000\n Tm Tm13 1.0 0.369988 0.72961 0.866387 1.0000\n Tm Tm14 1.0 0.630012 0.22961000000000004 0.133613 1.0000\n Tm Tm15 1.0 0.369988 0.22961000000000004 0.633613 1.0000\n Tm Tm16 1.0 0.630012 0.72961 0.36638699999999996 1.0000\n Cr Cr1 1.0 0.87419 0.930751 0.10831 1.0000\n Cr Cr2 1.0 0.12581 0.430751 0.89169 1.0000\n Cr Cr3 1.0 0.87419 0.430751 0.39169000000000004 1.0000\n Cr Cr4 1.0 0.12581 0.930751 0.60831 1.0000\n Cr Cr5 1.0 0.381673 0.561775 0.12431499999999998 1.0000\n Cr Cr6 1.0 0.618327 0.061775 0.8756849999999999 1.0000\n Cr Cr7 1.0 0.381673 0.061775 0.375685 1.0000\n Cr Cr8 1.0 0.618327 0.561775 0.624315 1.0000\n S S1 1.0 0.622567 0.878798 0.953433 1.0000\n S S2 1.0 0.37743300000000013 0.3787980000000001 0.046567 1.0000\n S S3 1.0 0.622567 0.3787980000000001 0.546567 1.0000\n S S4 1.0 0.37743300000000013 0.878798 0.4534329999999999 1.0000\n S S5 1.0 0.620209 0.617298 0.988492 1.0000\n S S6 1.0 0.379791 0.11729800000000001 0.011507999999999997 1.0000\n S S7 1.0 0.620209 0.11729800000000001 0.511508 1.0000\n S S8 1.0 0.379791 0.617298 0.488492 1.0000\n S S9 1.0 0.878481 0.761235 0.21117199999999997 1.0000\n S S10 1.0 0.121519 0.261235 0.788828 1.0000\n S S11 1.0 0.878481 0.261235 0.288828 1.0000\n S S12 1.0 0.121519 0.761235 0.711172 1.0000\n S S13 1.0 0.858364 0.512631 0.760263 1.0000\n S S14 1.0 0.141636 0.012631 0.239737 1.0000\n S S15 1.0 0.858364 0.012631 0.739737 1.0000\n S S16 1.0 0.141636 0.512631 0.260263 1.0000\n S S17 1.0 0.11630600000000002 0.869743 0.971808 1.0000\n S S18 1.0 0.883694 0.369743 0.028192 1.0000\n S S19 1.0 0.11630600000000002 0.369743 0.528192 1.0000\n S S20 1.0 0.883694 0.869743 0.471808 1.0000\n S S21 1.0 0.124574 0.606702 0.97369 1.0000\n S S22 1.0 0.875426 0.10670200000000003 0.026309999999999997 1.0000\n S S23 1.0 0.124574 0.10670200000000003 0.52631 1.0000\n S S24 1.0 0.875426 0.606702 0.47369 1.0000\n S S25 1.0 0.380253 0.736954 0.209955 1.0000\n S S26 1.0 0.619747 0.236954 0.790045 1.0000\n S S27 1.0 0.380253 0.236954 0.290045 1.0000\n S S28 1.0 0.619747 0.736954 0.7099550000000001 1.0000\n S S29 1.0 0.364056 0.513637 0.770384 1.0000\n S S30 1.0 0.635944 0.013637 0.229616 1.0000\n S S31 1.0 0.364056 0.013637 0.7296159999999999 1.0000\n S S32 1.0 0.635944 0.513637 0.270384 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm16Cr8S32Tl\n_chemical_formula_sum \"Tm16 Cr8 S32 Tl1\"\n_cell_length_a 7.410917\n_cell_length_b 12.50779\n_cell_length_c 12.383987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.883693 0.56469 0.126986 1.0000\n Tm Tm2 1.0 0.116307 0.06469 0.873014 1.0000\n Tm Tm3 1.0 0.883693 0.06469 0.37301399999999996 1.0000\n Tm Tm4 1.0 0.116307 0.56469 0.626986 1.0000\n Tm Tm5 1.0 0.871087 0.734042 0.8659039999999999 1.0000\n Tm Tm6 1.0 0.128913 0.234042 0.134096 1.0000\n Tm Tm7 1.0 0.871087 0.234042 0.634096 1.0000\n Tm Tm8 1.0 0.128913 0.734042 0.365904 1.0000\n Tm Tm9 1.0 0.382885 0.9251330000000001 0.109656 1.0000\n Tm Tm10 1.0 0.617115 0.425133 0.890344 1.0000\n Tm Tm11 1.0 0.382885 0.425133 0.39034399999999997 1.0000\n Tm Tm12 1.0 0.617115 0.9251330000000001 0.609656 1.0000\n Tm Tm13 1.0 0.369988 0.72961 0.866387 1.0000\n Tm Tm14 1.0 0.630012 0.22961000000000004 0.133613 1.0000\n Tm Tm15 1.0 0.369988 0.22961000000000004 0.633613 1.0000\n Tm Tm16 1.0 0.630012 0.72961 0.36638699999999996 1.0000\n Cr Cr1 1.0 0.87419 0.930751 0.10831 1.0000\n Cr Cr2 1.0 0.12581 0.430751 0.89169 1.0000\n Cr Cr3 1.0 0.87419 0.430751 0.39169000000000004 1.0000\n Cr Cr4 1.0 0.12581 0.930751 0.60831 1.0000\n Cr Cr5 1.0 0.381673 0.561775 0.12431499999999998 1.0000\n Cr Cr6 1.0 0.618327 0.061775 0.8756849999999999 1.0000\n Cr Cr7 1.0 0.381673 0.061775 0.375685 1.0000\n Cr Cr8 1.0 0.618327 0.561775 0.624315 1.0000\n S S1 1.0 0.622567 0.878798 0.953433 1.0000\n S S2 1.0 0.37743300000000013 0.3787980000000001 0.046567 1.0000\n S S3 1.0 0.622567 0.3787980000000001 0.546567 1.0000\n S S4 1.0 0.37743300000000013 0.878798 0.4534329999999999 1.0000\n S S5 1.0 0.620209 0.617298 0.988492 1.0000\n S S6 1.0 0.379791 0.11729800000000001 0.011507999999999997 1.0000\n S S7 1.0 0.620209 0.11729800000000001 0.511508 1.0000\n S S8 1.0 0.379791 0.617298 0.488492 1.0000\n S S9 1.0 0.878481 0.761235 0.21117199999999997 1.0000\n S S10 1.0 0.121519 0.261235 0.788828 1.0000\n S S11 1.0 0.878481 0.261235 0.288828 1.0000\n S S12 1.0 0.121519 0.761235 0.711172 1.0000\n S S13 1.0 0.858364 0.512631 0.760263 1.0000\n S S14 1.0 0.141636 0.012631 0.239737 1.0000\n S S15 1.0 0.858364 0.012631 0.739737 1.0000\n S S16 1.0 0.141636 0.512631 0.260263 1.0000\n S S17 1.0 0.11630600000000002 0.869743 0.971808 1.0000\n S S18 1.0 0.883694 0.369743 0.028192 1.0000\n S S19 1.0 0.11630600000000002 0.369743 0.528192 1.0000\n S S20 1.0 0.883694 0.869743 0.471808 1.0000\n S S21 1.0 0.124574 0.606702 0.97369 1.0000\n S S22 1.0 0.875426 0.10670200000000003 0.026309999999999997 1.0000\n S S23 1.0 0.124574 0.10670200000000003 0.52631 1.0000\n S S24 1.0 0.875426 0.606702 0.47369 1.0000\n S S25 1.0 0.380253 0.736954 0.209955 1.0000\n S S26 1.0 0.619747 0.236954 0.790045 1.0000\n S S27 1.0 0.380253 0.236954 0.290045 1.0000\n S S28 1.0 0.619747 0.736954 0.7099550000000001 1.0000\n S S29 1.0 0.364056 0.513637 0.770384 1.0000\n S S30 1.0 0.635944 0.013637 0.229616 1.0000\n S S31 1.0 0.364056 0.013637 0.7296159999999999 1.0000\n S S32 1.0 0.635944 0.513637 0.270384 1.0000\n Tl Tl1 1.0 0.8687586909999999 0.6020237869999999 0.8428154389999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6906c9b9-5c91-4a12-972e-c1a357d8685a", "mp_id": "mp-779351", "action_prompt": "Insert a Cd atom in the line between atoms at indices 16 and 30, and the inserted atom must be 1.96 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnP6H8O22\n_chemical_formula_sum \"Li4 Mn1 P6 H8 O22\"\n_cell_length_a 7.011207\n_cell_length_b 7.49344322\n_cell_length_c 8.57368673\n_cell_angle_alpha 84.98040173\n_cell_angle_beta 76.32377806\n_cell_angle_gamma 86.00004733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.934976 0.6486209999999999 0.415426 1.0000\n Li Li2 1.0 0.6789959999999999 0.558655 0.762201 1.0000\n Li Li3 1.0 0.321004 0.441345 0.237799 1.0000\n Li Li4 1.0 0.06502400000000001 0.351379 0.584574 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7779879999999999 0.981728 0.690985 1.0000\n P P2 1.0 0.556679 0.785887 0.16667400000000007 1.0000\n P P3 1.0 0.3453389999999999 0.706965 0.49376400000000004 1.0000\n P P4 1.0 0.654661 0.293035 0.506236 1.0000\n P P5 1.0 0.4433209999999998 0.21411299999999997 0.833326 1.0000\n P P6 1.0 0.2220119999999999 0.018271999999999983 0.30901500000000015 1.0000\n H H1 1.0 0.2672319999999999 0.749465 0.810074 1.0000\n H H2 1.0 0.27744399999999997 0.721594 0.9922420000000001 1.0000\n H H3 1.0 0.9831269999999999 0.609584 0.11566000000000004 1.0000\n H H4 1.0 0.03625800000000003 0.587822 0.813615 1.0000\n H H5 1.0 0.9637419999999998 0.412178 0.186385 1.0000\n H H6 1.0 0.016872999999999902 0.39041599999999993 0.8843400000000003 1.0000\n H H7 1.0 0.7225559999999999 0.278406 0.007758000000000001 1.0000\n H H8 1.0 0.7327680000000001 0.25053499999999995 0.18992600000000007 1.0000\n O O1 1.0 0.436715 0.97923 0.18777700000000003 1.0000\n O O2 1.0 0.253136 0.910207 0.475419 1.0000\n O O3 1.0 0.801643 0.78664 0.661031 1.0000\n O O4 1.0 0.06859199999999999 0.931309 0.24869700000000003 1.0000\n O O5 1.0 0.7664229999999999 0.819071 0.086672 1.0000\n O O6 1.0 0.18540399999999985 0.7644369999999999 0.9223410000000003 1.0000\n O O7 1.0 0.5479660000000001 0.7175060000000001 0.354154 1.0000\n O O8 1.0 0.402532 0.677391 0.650748 1.0000\n O O9 1.0 0.451991 0.655532 0.09718700000000004 1.0000\n O O10 1.0 0.9809599999999999 0.475016 0.800751 1.0000\n O O11 1.0 0.20889000000000002 0.578836 0.453012 1.0000\n O O12 1.0 0.79111 0.421164 0.546988 1.0000\n O O13 1.0 0.01903999999999999 0.5249840000000002 0.199249 1.0000\n O O14 1.0 0.548009 0.34446800000000005 0.902813 1.0000\n O O15 1.0 0.597468 0.322609 0.349252 1.0000\n O O16 1.0 0.45203399999999994 0.2824939999999999 0.6458460000000003 1.0000\n O O17 1.0 0.814596 0.23556299999999997 0.07765900000000003 1.0000\n O O18 1.0 0.23357699999999987 0.18092899999999998 0.9133280000000004 1.0000\n O O19 1.0 0.931408 0.06869100000000003 0.751303 1.0000\n O O20 1.0 0.1983569999999999 0.21336 0.3389690000000001 1.0000\n O O21 1.0 0.7468639999999999 0.08979299999999998 0.524581 1.0000\n O O22 1.0 0.563285 0.020770000000000004 0.812223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnP6H8O22Cd\n_chemical_formula_sum \"Li4 Mn1 P6 H8 O22 Cd1\"\n_cell_length_a 7.011207\n_cell_length_b 7.49344322\n_cell_length_c 8.57368673\n_cell_angle_alpha 84.98040173\n_cell_angle_beta 76.32377806\n_cell_angle_gamma 86.00004733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.934976 0.6486209999999999 0.415426 1.0000\n Li Li2 1.0 0.6789959999999999 0.558655 0.762201 1.0000\n Li Li3 1.0 0.321004 0.441345 0.237799 1.0000\n Li Li4 1.0 0.06502400000000001 0.351379 0.584574 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.7779879999999999 0.981728 0.690985 1.0000\n P P2 1.0 0.556679 0.785887 0.16667400000000007 1.0000\n P P3 1.0 0.3453389999999999 0.706965 0.49376400000000004 1.0000\n P P4 1.0 0.654661 0.293035 0.506236 1.0000\n P P5 1.0 0.4433209999999998 0.21411299999999997 0.833326 1.0000\n P P6 1.0 0.2220119999999999 0.018271999999999983 0.30901500000000015 1.0000\n H H1 1.0 0.2672319999999999 0.749465 0.810074 1.0000\n H H2 1.0 0.27744399999999997 0.721594 0.9922420000000001 1.0000\n H H3 1.0 0.9831269999999999 0.609584 0.11566000000000004 1.0000\n H H4 1.0 0.03625800000000003 0.587822 0.813615 1.0000\n H H5 1.0 0.9637419999999998 0.412178 0.186385 1.0000\n H H6 1.0 0.016872999999999902 0.39041599999999993 0.8843400000000003 1.0000\n H H7 1.0 0.7225559999999999 0.278406 0.007758000000000001 1.0000\n H H8 1.0 0.7327680000000001 0.25053499999999995 0.18992600000000007 1.0000\n O O1 1.0 0.436715 0.97923 0.18777700000000003 1.0000\n O O2 1.0 0.253136 0.910207 0.475419 1.0000\n O O3 1.0 0.801643 0.78664 0.661031 1.0000\n O O4 1.0 0.06859199999999999 0.931309 0.24869700000000003 1.0000\n O O5 1.0 0.7664229999999999 0.819071 0.086672 1.0000\n O O6 1.0 0.18540399999999985 0.7644369999999999 0.9223410000000003 1.0000\n O O7 1.0 0.5479660000000001 0.7175060000000001 0.354154 1.0000\n O O8 1.0 0.402532 0.677391 0.650748 1.0000\n O O9 1.0 0.451991 0.655532 0.09718700000000004 1.0000\n O O10 1.0 0.9809599999999999 0.475016 0.800751 1.0000\n O O11 1.0 0.20889000000000002 0.578836 0.453012 1.0000\n O O12 1.0 0.79111 0.421164 0.546988 1.0000\n O O13 1.0 0.01903999999999999 0.5249840000000002 0.199249 1.0000\n O O14 1.0 0.548009 0.34446800000000005 0.902813 1.0000\n O O15 1.0 0.597468 0.322609 0.349252 1.0000\n O O16 1.0 0.45203399999999994 0.2824939999999999 0.6458460000000003 1.0000\n O O17 1.0 0.814596 0.23556299999999997 0.07765900000000003 1.0000\n O O18 1.0 0.23357699999999987 0.18092899999999998 0.9133280000000004 1.0000\n O O19 1.0 0.931408 0.06869100000000003 0.751303 1.0000\n O O20 1.0 0.1983569999999999 0.21336 0.3389690000000001 1.0000\n O O21 1.0 0.7468639999999999 0.08979299999999998 0.524581 1.0000\n O O22 1.0 0.563285 0.020770000000000004 0.812223 1.0000\n Cd Cd1 1.0 0.2917271349999999 0.40133154 0.7645800400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26596090-48ea-4f1d-b87b-78b08b248b0a", "mp_id": "mp-1518110", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 8, and the inserted atom must be 1.48 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrEuYCoO6\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrEuYCoO6V\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6 V1\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n V V1 1.0 0.76989487 0.49028378468 0.23010513 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c50d153-562c-43f7-b36c-60791469ebc9", "mp_id": "mp-1213985", "action_prompt": "Insert a Fl atom in the line between atoms at indices 11 and 1, and the inserted atom must be 1.56 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al2Si2O10\n_chemical_formula_sum \"Ca2 Al2 Si2 O10\"\n_cell_length_a 5.40348661\n_cell_length_b 5.40348661\n_cell_length_c 7.0302548300000005\n_cell_angle_alpha 76.93014101\n_cell_angle_beta 76.93014101\n_cell_angle_gamma 106.97255978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6727819999999999 0.3272180000000001 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.327218 0.672782 0.24999999999999992 1.0000\n Al Al1 1.0 5.3634663916054075e-17 4.2964156983543473e-17 0.49999999999999983 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.3146010000000002 0.6853990000000003 0.7499999999999998 1.0000\n Si Si2 1.0 0.685399 0.31460100000000013 0.24999999999999992 1.0000\n O O1 1.0 0.938758 0.061242000000000074 0.7499999999999998 1.0000\n O O2 1.0 0.06124200000000007 0.938758 0.24999999999999992 1.0000\n O O3 1.0 0.30630900000000005 0.8862010000000002 0.89355 1.0000\n O O4 1.0 0.693691 0.11379900000000003 0.10645 1.0000\n O O5 1.0 0.113799 0.693691 0.60645 1.0000\n O O6 1.0 0.886201 0.30630900000000005 0.39354999999999984 1.0000\n O O7 1.0 0.6299380000000001 0.7595280000000001 0.60455 1.0000\n O O8 1.0 0.370062 0.24047200000000002 0.39545 1.0000\n O O9 1.0 0.2404720000000002 0.37006200000000017 0.8954499999999996 1.0000\n O O10 1.0 0.759528 0.629938 0.10455 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al2Si2O10Fl\n_chemical_formula_sum \"Ca2 Al2 Si2 O10 Fl1\"\n_cell_length_a 5.40348661\n_cell_length_b 5.40348661\n_cell_length_c 7.0302548300000005\n_cell_angle_alpha 76.93014101\n_cell_angle_beta 76.93014101\n_cell_angle_gamma 106.97255978\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6727819999999999 0.3272180000000001 0.7499999999999998 1.0000\n Ca Ca2 1.0 0.327218 0.672782 0.24999999999999992 1.0000\n Al Al1 1.0 5.3634663916054075e-17 4.2964156983543473e-17 0.49999999999999983 1.0000\n Al Al2 1.0 0.0 0.0 0.0 1.0000\n Si Si1 1.0 0.3146010000000002 0.6853990000000003 0.7499999999999998 1.0000\n Si Si2 1.0 0.685399 0.31460100000000013 0.24999999999999992 1.0000\n O O1 1.0 0.938758 0.061242000000000074 0.7499999999999998 1.0000\n O O2 1.0 0.06124200000000007 0.938758 0.24999999999999992 1.0000\n O O3 1.0 0.30630900000000005 0.8862010000000002 0.89355 1.0000\n O O4 1.0 0.693691 0.11379900000000003 0.10645 1.0000\n O O5 1.0 0.113799 0.693691 0.60645 1.0000\n O O6 1.0 0.886201 0.30630900000000005 0.39354999999999984 1.0000\n O O7 1.0 0.6299380000000001 0.7595280000000001 0.60455 1.0000\n O O8 1.0 0.370062 0.24047200000000002 0.39545 1.0000\n O O9 1.0 0.2404720000000002 0.37006200000000017 0.8954499999999996 1.0000\n O O10 1.0 0.759528 0.629938 0.10455 1.0000\n Fl Fl1 1.0 0.6810542390000001 0.44080459099999997 0.3408671499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36353691-02d9-4fdb-b9dc-dbce6a0745e3", "mp_id": "mp-1235973", "action_prompt": "Insert a Ba atom in the line between atoms at indices 1 and 10, and the inserted atom must be 2.62 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY4Ag4O12\n_chemical_formula_sum \"Li1 Y4 Ag4 O12\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY4Ag4O12Ba\n_chemical_formula_sum \"Li1 Y4 Ag4 O12 Ba1\"\n_cell_length_a 6.17700983\n_cell_length_b 7.209114630000001\n_cell_length_c 6.964862\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.68391668\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8122490000000001 0.781457 0.25 1.0000\n Y Y1 1.0 0.04225499999999997 0.8803490000000002 0.75 1.0000\n Y Y2 1.0 0.4414390000000001 0.549888 0.25 1.0000\n Y Y3 1.0 0.572313 0.44289100000000015 0.75 1.0000\n Y Y4 1.0 0.975542 0.132513 0.25 1.0000\n Ag Ag1 1.0 0.01790999999999995 0.4862310000000002 0.509509 1.0000\n Ag Ag2 1.0 0.510012 0.001471 0.502365 1.0000\n Ag Ag3 1.0 0.510012 0.001471 0.997635 1.0000\n Ag Ag4 1.0 0.01790999999999995 0.4862310000000002 0.990491 1.0000\n O O1 1.0 0.734418 0.386243 0.448145 1.0000\n O O2 1.0 0.174637 0.06637200000000001 0.535793 1.0000\n O O3 1.0 0.848993 0.930471 0.042831 1.0000\n O O4 1.0 0.2828859999999999 0.6117980000000002 0.94831 1.0000\n O O5 1.0 0.2828859999999999 0.6117980000000002 0.55169 1.0000\n O O6 1.0 0.848993 0.930471 0.457169 1.0000\n O O7 1.0 0.174637 0.06637200000000001 0.964207 1.0000\n O O8 1.0 0.734418 0.386243 0.051855 1.0000\n O O9 1.0 0.179852 0.376166 0.25 1.0000\n O O10 1.0 0.580799 0.126745 0.75 1.0000\n O O11 1.0 0.48040700000000003 0.853994 0.25 1.0000\n O O12 1.0 0.836955 0.620823 0.75 1.0000\n Ba Ba1 1.0 0.10142975400000001 0.516501281 0.654249471 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a4e235b5-8aac-4bc4-8235-0979e4f19fca", "mp_id": "mp-640163", "action_prompt": "Insert a Mo atom in the line between atoms at indices 14 and 11, and the inserted atom must be 2.04 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co8W16C4\n_chemical_formula_sum \"Co8 W16 C4\"\n_cell_length_a 8.01283788\n_cell_length_b 8.01283788\n_cell_length_c 8.01283788\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9185329999999998 0.24440200000000004 0.918533 1.0000\n Co Co2 1.0 0.24440200000000006 0.9185329999999999 0.918533 1.0000\n Co Co3 1.0 0.918533 0.9185329999999998 0.244402 1.0000\n Co Co4 1.0 0.0055980000000000335 0.331467 0.331467 1.0000\n Co Co5 1.0 0.331467 0.005597999999999995 0.331467 1.0000\n Co Co6 1.0 0.9185329999999998 0.9185329999999999 0.918533 1.0000\n Co Co7 1.0 0.33146700000000007 0.331467 0.331467 1.0000\n Co Co8 1.0 0.331467 0.331467 0.005597999999999999 1.0000\n W W1 1.0 0.625 0.125 0.125 1.0000\n W W2 1.0 0.5616900000000002 0.9383099999999998 0.56169 1.0000\n W W3 1.0 0.6883099999999999 0.31169 0.68831 1.0000\n W W4 1.0 0.68831 0.68831 0.31169 1.0000\n W W5 1.0 0.31168999999999997 0.31169 0.68831 1.0000\n W W6 1.0 0.68831 0.3116899999999999 0.31169 1.0000\n W W7 1.0 0.31168999999999986 0.68831 0.68831 1.0000\n W W8 1.0 0.93831 0.5616899999999999 0.56169 1.0000\n W W9 1.0 0.12500000000000003 0.12500000000000003 0.625 1.0000\n W W10 1.0 0.9383100000000002 0.9383099999999998 0.56169 1.0000\n W W11 1.0 0.31168999999999997 0.68831 0.31169 1.0000\n W W12 1.0 0.5616900000000001 0.5616899999999999 0.93831 1.0000\n W W13 1.0 0.9383100000000002 0.5616899999999999 0.93831 1.0000\n W W14 1.0 0.12500000000000006 0.625 0.125 1.0000\n W W15 1.0 0.125 0.125 0.125 1.0000\n W W16 1.0 0.5616900000000005 0.9383099999999996 0.93831 1.0000\n C C1 1.0 0.6250000000000001 0.625 0.625 1.0000\n C C2 1.0 0.125 0.625 0.625 1.0000\n C C3 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n C C4 1.0 0.6249999999999999 0.625 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co8W16C4Mo\n_chemical_formula_sum \"Co8 W16 C4 Mo1\"\n_cell_length_a 8.01283788\n_cell_length_b 8.01283788\n_cell_length_c 8.01283788\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.9185329999999998 0.24440200000000004 0.918533 1.0000\n Co Co2 1.0 0.24440200000000006 0.9185329999999999 0.918533 1.0000\n Co Co3 1.0 0.918533 0.9185329999999998 0.244402 1.0000\n Co Co4 1.0 0.0055980000000000335 0.331467 0.331467 1.0000\n Co Co5 1.0 0.331467 0.005597999999999995 0.331467 1.0000\n Co Co6 1.0 0.9185329999999998 0.9185329999999999 0.918533 1.0000\n Co Co7 1.0 0.33146700000000007 0.331467 0.331467 1.0000\n Co Co8 1.0 0.331467 0.331467 0.005597999999999999 1.0000\n W W1 1.0 0.625 0.125 0.125 1.0000\n W W2 1.0 0.5616900000000002 0.9383099999999998 0.56169 1.0000\n W W3 1.0 0.6883099999999999 0.31169 0.68831 1.0000\n W W4 1.0 0.68831 0.68831 0.31169 1.0000\n W W5 1.0 0.31168999999999997 0.31169 0.68831 1.0000\n W W6 1.0 0.68831 0.3116899999999999 0.31169 1.0000\n W W7 1.0 0.31168999999999986 0.68831 0.68831 1.0000\n W W8 1.0 0.93831 0.5616899999999999 0.56169 1.0000\n W W9 1.0 0.12500000000000003 0.12500000000000003 0.625 1.0000\n W W10 1.0 0.9383100000000002 0.9383099999999998 0.56169 1.0000\n W W11 1.0 0.31168999999999997 0.68831 0.31169 1.0000\n W W12 1.0 0.5616900000000001 0.5616899999999999 0.93831 1.0000\n W W13 1.0 0.9383100000000002 0.5616899999999999 0.93831 1.0000\n W W14 1.0 0.12500000000000006 0.625 0.125 1.0000\n W W15 1.0 0.125 0.125 0.125 1.0000\n W W16 1.0 0.5616900000000005 0.9383099999999996 0.93831 1.0000\n C C1 1.0 0.6250000000000001 0.625 0.625 1.0000\n C C2 1.0 0.125 0.625 0.625 1.0000\n C C3 1.0 0.6250000000000001 0.12500000000000003 0.625 1.0000\n C C4 1.0 0.6249999999999999 0.625 0.125 1.0000\n Mo Mo1 1.0 0.5659085 0.6883100000000001 0.4340915 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8e5ede8-f5e0-4ec6-a90b-4bb1f04f2a65", "mp_id": "mp-1101169", "action_prompt": "Insert a Mc atom in the line between atoms at indices 5 and 10, and the inserted atom must be 3.35 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Al2O12\n_chemical_formula_sum \"Y6 Al2 O12\"\n_cell_length_a 6.45871299\n_cell_length_b 6.458712990000001\n_cell_length_c 6.4587129\n_cell_angle_alpha 92.33703191\n_cell_angle_beta 92.33703191\n_cell_angle_gamma 92.33703204000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.5646179999999998 0.070815 0.255135 1.0000\n Y Y2 1.0 0.744865 0.4353819999999998 0.929185 1.0000\n Y Y3 1.0 0.9291849999999998 0.7448649999999999 0.435382 1.0000\n Y Y4 1.0 0.07081499999999999 0.25513499999999995 0.564618 1.0000\n Y Y5 1.0 0.255135 0.564618 0.07081500000000002 1.0000\n Y Y6 1.0 0.435382 0.929185 0.744865 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.928676 0.0681 0.292456 1.0000\n O O2 1.0 0.7075439999999998 0.07132399999999998 0.9319000000000002 1.0000\n O O3 1.0 0.7902799999999998 0.455974 0.582237 1.0000\n O O4 1.0 0.9318999999999998 0.7075439999999997 0.071324 1.0000\n O O5 1.0 0.41776299999999994 0.20972 0.544026 1.0000\n O O6 1.0 0.544026 0.41776299999999994 0.20972 1.0000\n O O7 1.0 0.45597399999999993 0.582237 0.7902800000000002 1.0000\n O O8 1.0 0.582237 0.7902799999999999 0.455974 1.0000\n O O9 1.0 0.06810000000000001 0.292456 0.9286760000000001 1.0000\n O O10 1.0 0.20971999999999996 0.544026 0.417763 1.0000\n O O11 1.0 0.292456 0.928676 0.0681 1.0000\n O O12 1.0 0.071324 0.9319 0.707544 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Al2O12Mc\n_chemical_formula_sum \"Y6 Al2 O12 Mc1\"\n_cell_length_a 6.45871299\n_cell_length_b 6.458712990000001\n_cell_length_c 6.4587129\n_cell_angle_alpha 92.33703191\n_cell_angle_beta 92.33703191\n_cell_angle_gamma 92.33703204000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.5646179999999998 0.070815 0.255135 1.0000\n Y Y2 1.0 0.744865 0.4353819999999998 0.929185 1.0000\n Y Y3 1.0 0.9291849999999998 0.7448649999999999 0.435382 1.0000\n Y Y4 1.0 0.07081499999999999 0.25513499999999995 0.564618 1.0000\n Y Y5 1.0 0.255135 0.564618 0.07081500000000002 1.0000\n Y Y6 1.0 0.435382 0.929185 0.744865 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.928676 0.0681 0.292456 1.0000\n O O2 1.0 0.7075439999999998 0.07132399999999998 0.9319000000000002 1.0000\n O O3 1.0 0.7902799999999998 0.455974 0.582237 1.0000\n O O4 1.0 0.9318999999999998 0.7075439999999997 0.071324 1.0000\n O O5 1.0 0.41776299999999994 0.20972 0.544026 1.0000\n O O6 1.0 0.544026 0.41776299999999994 0.20972 1.0000\n O O7 1.0 0.45597399999999993 0.582237 0.7902800000000002 1.0000\n O O8 1.0 0.582237 0.7902799999999999 0.455974 1.0000\n O O9 1.0 0.06810000000000001 0.292456 0.9286760000000001 1.0000\n O O10 1.0 0.20971999999999996 0.544026 0.417763 1.0000\n O O11 1.0 0.292456 0.928676 0.0681 1.0000\n O O12 1.0 0.071324 0.9319 0.707544 1.0000\n Mc Mc1 1.0 0.7306571359999998 0.5354734480000001 0.609558504 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6eeca580-dc6d-4b87-a3fc-862c65a6bd40", "mp_id": "mp-2230416", "action_prompt": "Insert a Sm atom in the line between atoms at indices 15 and 4, and the inserted atom must be 1.06 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgFe6O10F2\n_chemical_formula_sum \"Mg1 Fe6 O10 F2\"\n_cell_length_a 7.94805205\n_cell_length_b 5.703519290000001\n_cell_length_c 5.87140836\n_cell_angle_alpha 69.20643122999999\n_cell_angle_beta 65.00566187\n_cell_angle_gamma 66.93554547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8237 0.654976 0.20414400000000002 1.0000\n Fe Fe1 1.0 0.8693199999999993 0.6988940000000001 0.681784 1.0000\n Fe Fe2 1.0 0.640678 0.283903 0.33127900000000005 1.0000\n Fe Fe3 1.0 0.31734500000000004 0.659703 0.663871 1.0000\n Fe Fe4 1.0 0.19658399999999968 0.347395 0.34730900000000003 1.0000\n Fe Fe5 1.0 0.497095 0.006447 0.005236 1.0000\n Fe Fe6 1.0 0.9986509999999998 0.045165999999999956 0.9909060000000001 1.0000\n O O1 1.0 0.6605100000000002 0.025186999999999973 0.6530690000000001 1.0000\n O O2 1.0 0.3373280000000001 0.35984999999999995 0.97629 1.0000\n O O3 1.0 0.9149269999999995 0.265432 0.221112 1.0000\n O O4 1.0 0.03072800000000006 0.7660109999999999 0.816339 1.0000\n O O5 1.0 0.36750799999999995 0.428297 0.449863 1.0000\n O O6 1.0 0.706937 0.053786 0.11707100000000001 1.0000\n O O7 1.0 0.32356200000000007 0.971564 0.35619800000000007 1.0000\n O O8 1.0 0.6562109999999999 0.64522 0.027796 1.0000\n O O9 1.0 0.0009869999999999387 0.325618 0.6885710000000002 1.0000\n O O10 1.0 0.008297999999999958 0.708365 0.31212500000000004 1.0000\n F F1 1.0 0.29360299999999995 0.904984 0.8799320000000002 1.0000\n F F2 1.0 0.614956 0.575391 0.539009 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgFe6O10F2Sm\n_chemical_formula_sum \"Mg1 Fe6 O10 F2 Sm1\"\n_cell_length_a 7.94805205\n_cell_length_b 5.703519290000001\n_cell_length_c 5.87140836\n_cell_angle_alpha 69.20643122999999\n_cell_angle_beta 65.00566187\n_cell_angle_gamma 66.93554547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8237 0.654976 0.20414400000000002 1.0000\n Fe Fe1 1.0 0.8693199999999993 0.6988940000000001 0.681784 1.0000\n Fe Fe2 1.0 0.640678 0.283903 0.33127900000000005 1.0000\n Fe Fe3 1.0 0.31734500000000004 0.659703 0.663871 1.0000\n Fe Fe4 1.0 0.19658399999999968 0.347395 0.34730900000000003 1.0000\n Fe Fe5 1.0 0.497095 0.006447 0.005236 1.0000\n Fe Fe6 1.0 0.9986509999999998 0.045165999999999956 0.9909060000000001 1.0000\n O O1 1.0 0.6605100000000002 0.025186999999999973 0.6530690000000001 1.0000\n O O2 1.0 0.3373280000000001 0.35984999999999995 0.97629 1.0000\n O O3 1.0 0.9149269999999995 0.265432 0.221112 1.0000\n O O4 1.0 0.03072800000000006 0.7660109999999999 0.816339 1.0000\n O O5 1.0 0.36750799999999995 0.428297 0.449863 1.0000\n O O6 1.0 0.706937 0.053786 0.11707100000000001 1.0000\n O O7 1.0 0.32356200000000007 0.971564 0.35619800000000007 1.0000\n O O8 1.0 0.6562109999999999 0.64522 0.027796 1.0000\n O O9 1.0 0.0009869999999999387 0.325618 0.6885710000000002 1.0000\n O O10 1.0 0.008297999999999958 0.708365 0.31212500000000004 1.0000\n F F1 1.0 0.29360299999999995 0.904984 0.8799320000000002 1.0000\n F F2 1.0 0.614956 0.575391 0.539009 1.0000\n Sm Sm1 1.0 0.10758736499999985 0.33748646499999996 0.5025832100000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "29a4794c-8258-4d79-9075-199d72b13b59", "mp_id": "mp-1096906", "action_prompt": "Insert a Pd atom in the line between atoms at indices 33 and 43, and the inserted atom must be 6.21 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr16N32\n_chemical_formula_sum \"Cr16 N32\"\n_cell_length_a 8.26778468\n_cell_length_b 12.517896580000002\n_cell_length_c 12.51789676\n_cell_angle_alpha 72.56061355\n_cell_angle_beta 80.63089274\n_cell_angle_gamma 80.63089116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.302255 0.600765 0.374903 1.0000\n Cr Cr2 1.0 0.30225500000000005 0.37490299999999993 0.600765 1.0000\n Cr Cr3 1.0 0.697745 0.39923500000000006 0.625097 1.0000\n Cr Cr4 1.0 0.697745 0.625097 0.399235 1.0000\n Cr Cr5 1.0 0.097402 0.761448 0.534358 1.0000\n Cr Cr6 1.0 0.09740200000000003 0.534358 0.761448 1.0000\n Cr Cr7 1.0 0.902598 0.238552 0.46564199999999994 1.0000\n Cr Cr8 1.0 0.9025980000000001 0.46564199999999983 0.238552 1.0000\n Cr Cr9 1.0 0.6239250000000002 0.36251199999999983 0.138302 1.0000\n Cr Cr10 1.0 0.6239250000000001 0.138302 0.36251199999999995 1.0000\n Cr Cr11 1.0 0.376075 0.637488 0.861698 1.0000\n Cr Cr12 1.0 0.3760749999999999 0.861698 0.637488 1.0000\n Cr Cr13 1.0 0.27253200000000005 0.5427829999999999 0.135589 1.0000\n Cr Cr14 1.0 0.272532 0.135589 0.542783 1.0000\n Cr Cr15 1.0 0.727468 0.457217 0.864411 1.0000\n Cr Cr16 1.0 0.7274680000000004 0.864411 0.457217 1.0000\n N N1 1.0 0.17547500000000013 0.703889 0.4251119999999999 1.0000\n N N2 1.0 0.17547500000000005 0.42511199999999993 0.7038889999999999 1.0000\n N N3 1.0 0.824525 0.296111 0.574888 1.0000\n N N4 1.0 0.8245249999999998 0.574888 0.296111 1.0000\n N N5 1.0 0.27592000000000005 0.60847 0.238348 1.0000\n N N6 1.0 0.27592 0.23834799999999998 0.60847 1.0000\n N N7 1.0 0.72408 0.39152999999999993 0.761652 1.0000\n N N8 1.0 0.7240800000000001 0.7616519999999997 0.39153 1.0000\n N N9 1.0 0.9195520000000001 0.852185 0.498975 1.0000\n N N10 1.0 0.919552 0.498975 0.852185 1.0000\n N N11 1.0 0.08044799999999992 0.147815 0.501025 1.0000\n N N12 1.0 0.08044799999999998 0.501025 0.147815 1.0000\n N N13 1.0 0.5000000000000001 0.6278719999999998 0.37212799999999996 1.0000\n N N14 1.0 0.4999999999999999 0.37212799999999996 0.627872 1.0000\n N N15 1.0 0.4252139999999999 0.4292759999999998 0.154517 1.0000\n N N16 1.0 0.425214 0.15451699999999996 0.429276 1.0000\n N N17 1.0 0.5747860000000001 0.570724 0.845483 1.0000\n N N18 1.0 0.5747859999999999 0.845483 0.570724 1.0000\n N N19 1.0 0.24900000000000005 0.8269869999999998 0.559822 1.0000\n N N20 1.0 0.24899999999999994 0.559822 0.826987 1.0000\n N N21 1.0 0.7510000000000001 0.17301299999999994 0.440178 1.0000\n N N22 1.0 0.751 0.4401779999999999 0.173013 1.0000\n N N23 1.0 0.27739899999999995 0.471216 0.471216 1.0000\n N N24 1.0 0.7226010000000006 0.528784 0.528784 1.0000\n N N25 1.0 0.6791319999999998 0.3683779999999999 0.997481 1.0000\n N N26 1.0 0.6791320000000006 0.9974809999999998 0.368378 1.0000\n N N27 1.0 0.320868 0.6316219999999999 0.002519 1.0000\n N N28 1.0 0.320868 0.0025190000000000043 0.631622 1.0000\n N N29 1.0 0.05214900000000003 0.6539549999999998 0.653955 1.0000\n N N30 1.0 0.9478510000000006 0.3460449999999999 0.34604499999999994 1.0000\n N N31 1.0 0.638739 0.22612299999999994 0.226123 1.0000\n N N32 1.0 0.361261 0.773877 0.773877 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr16N32Pd\n_chemical_formula_sum \"Cr16 N32 Pd1\"\n_cell_length_a 8.26778468\n_cell_length_b 12.517896580000002\n_cell_length_c 12.51789676\n_cell_angle_alpha 72.56061355\n_cell_angle_beta 80.63089274\n_cell_angle_gamma 80.63089116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.302255 0.600765 0.374903 1.0000\n Cr Cr2 1.0 0.30225500000000005 0.37490299999999993 0.600765 1.0000\n Cr Cr3 1.0 0.697745 0.39923500000000006 0.625097 1.0000\n Cr Cr4 1.0 0.697745 0.625097 0.399235 1.0000\n Cr Cr5 1.0 0.097402 0.761448 0.534358 1.0000\n Cr Cr6 1.0 0.09740200000000003 0.534358 0.761448 1.0000\n Cr Cr7 1.0 0.902598 0.238552 0.46564199999999994 1.0000\n Cr Cr8 1.0 0.9025980000000001 0.46564199999999983 0.238552 1.0000\n Cr Cr9 1.0 0.6239250000000002 0.36251199999999983 0.138302 1.0000\n Cr Cr10 1.0 0.6239250000000001 0.138302 0.36251199999999995 1.0000\n Cr Cr11 1.0 0.376075 0.637488 0.861698 1.0000\n Cr Cr12 1.0 0.3760749999999999 0.861698 0.637488 1.0000\n Cr Cr13 1.0 0.27253200000000005 0.5427829999999999 0.135589 1.0000\n Cr Cr14 1.0 0.272532 0.135589 0.542783 1.0000\n Cr Cr15 1.0 0.727468 0.457217 0.864411 1.0000\n Cr Cr16 1.0 0.7274680000000004 0.864411 0.457217 1.0000\n N N1 1.0 0.17547500000000013 0.703889 0.4251119999999999 1.0000\n N N2 1.0 0.17547500000000005 0.42511199999999993 0.7038889999999999 1.0000\n N N3 1.0 0.824525 0.296111 0.574888 1.0000\n N N4 1.0 0.8245249999999998 0.574888 0.296111 1.0000\n N N5 1.0 0.27592000000000005 0.60847 0.238348 1.0000\n N N6 1.0 0.27592 0.23834799999999998 0.60847 1.0000\n N N7 1.0 0.72408 0.39152999999999993 0.761652 1.0000\n N N8 1.0 0.7240800000000001 0.7616519999999997 0.39153 1.0000\n N N9 1.0 0.9195520000000001 0.852185 0.498975 1.0000\n N N10 1.0 0.919552 0.498975 0.852185 1.0000\n N N11 1.0 0.08044799999999992 0.147815 0.501025 1.0000\n N N12 1.0 0.08044799999999998 0.501025 0.147815 1.0000\n N N13 1.0 0.5000000000000001 0.6278719999999998 0.37212799999999996 1.0000\n N N14 1.0 0.4999999999999999 0.37212799999999996 0.627872 1.0000\n N N15 1.0 0.4252139999999999 0.4292759999999998 0.154517 1.0000\n N N16 1.0 0.425214 0.15451699999999996 0.429276 1.0000\n N N17 1.0 0.5747860000000001 0.570724 0.845483 1.0000\n N N18 1.0 0.5747859999999999 0.845483 0.570724 1.0000\n N N19 1.0 0.24900000000000005 0.8269869999999998 0.559822 1.0000\n N N20 1.0 0.24899999999999994 0.559822 0.826987 1.0000\n N N21 1.0 0.7510000000000001 0.17301299999999994 0.440178 1.0000\n N N22 1.0 0.751 0.4401779999999999 0.173013 1.0000\n N N23 1.0 0.27739899999999995 0.471216 0.471216 1.0000\n N N24 1.0 0.7226010000000006 0.528784 0.528784 1.0000\n N N25 1.0 0.6791319999999998 0.3683779999999999 0.997481 1.0000\n N N26 1.0 0.6791320000000006 0.9974809999999998 0.368378 1.0000\n N N27 1.0 0.320868 0.6316219999999999 0.002519 1.0000\n N N28 1.0 0.320868 0.0025190000000000043 0.631622 1.0000\n N N29 1.0 0.05214900000000003 0.6539549999999998 0.653955 1.0000\n N N30 1.0 0.9478510000000006 0.3460449999999999 0.34604499999999994 1.0000\n N N31 1.0 0.638739 0.22612299999999994 0.226123 1.0000\n N N32 1.0 0.361261 0.773877 0.773877 1.0000\n Pd Pd1 1.0 0.42979882199999997 0.36415055600000007 0.6054967579999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0af8c4e7-a56b-42e5-9bfc-1b90cb7b532d", "mp_id": "mp-11726", "action_prompt": "Insert a Rg atom in the line between atoms at indices 21 and 23, and the inserted atom must be 5.05 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si8Ni18\n_chemical_formula_sum \"La2 Si8 Ni18\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si8Ni18Rg\n_chemical_formula_sum \"La2 Si8 Ni18 Rg1\"\n_cell_length_a 7.9671485\n_cell_length_b 7.9671485\n_cell_length_c 7.9671485\n_cell_angle_alpha 121.00716573999998\n_cell_angle_beta 121.00716574\n_cell_angle_gamma 88.26421403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.7499999999999997 0.0 1.0000\n La La2 1.0 0.25 0.24999999999999992 0.0 1.0000\n Si Si1 1.0 0.447006 0.9470059999999997 0.15943999999999997 1.0000\n Si Si2 1.0 0.21243399999999998 0.712434 0.15943999999999997 1.0000\n Si Si3 1.0 0.7124340000000003 0.552994 0.49999999999999983 1.0000\n Si Si4 1.0 0.9470059999999999 0.7875659999999999 0.49999999999999983 1.0000\n Si Si5 1.0 0.28756599999999993 0.44700599999999996 0.49999999999999983 1.0000\n Si Si6 1.0 0.787566 0.2875659999999998 0.84056 1.0000\n Si Si7 1.0 0.552994 0.05299400000000001 0.84056 1.0000\n Si Si8 1.0 0.0529939999999999 0.21243399999999987 0.49999999999999983 1.0000\n Ni Ni1 1.0 0.568798 0.704254 0.273052 1.0000\n Ni Ni2 1.0 0.795746 0.9312019999999994 0.726948 1.0000\n Ni Ni3 1.0 0.315742 0.8157419999999996 0.761844 1.0000\n Ni Ni4 1.0 0.8157419999999999 0.05389799999999994 0.49999999999999983 1.0000\n Ni Ni5 1.0 0.431202 0.29574599999999984 0.726948 1.0000\n Ni Ni6 1.0 0.18425799999999992 0.9461019999999996 0.49999999999999983 1.0000\n Ni Ni7 1.0 0.4461019999999999 0.6842579999999997 0.49999999999999983 1.0000\n Ni Ni8 1.0 0.946102 0.44610199999999994 0.761844 1.0000\n Ni Ni9 1.0 0.6842580000000004 0.18425799999999992 0.238156 1.0000\n Ni Ni10 1.0 0.053898 0.553898 0.238156 1.0000\n Ni Ni11 1.0 0.4999999999999998 0.9999999999999998 0.49999999999999983 1.0000\n Ni Ni12 1.0 4.877253870927657e-17 0.49999999999999967 0.49999999999999983 1.0000\n Ni Ni13 1.0 0.29574599999999995 0.5687979999999999 0.8645449999999999 1.0000\n Ni Ni14 1.0 0.9312020000000003 0.204254 0.135455 1.0000\n Ni Ni15 1.0 0.06879799999999994 0.795746 0.8645449999999999 1.0000\n Ni Ni16 1.0 0.20425400000000002 0.068798 0.273052 1.0000\n Ni Ni17 1.0 0.553898 0.3157419999999998 0.49999999999999983 1.0000\n Ni Ni18 1.0 0.704254 0.431202 0.135455 1.0000\n Rg Rg1 1.0 0.5158859080000001 0.33615671599999974 0.2980420699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "121cb8ab-b8b7-49b1-b887-4b581feca374", "mp_id": "mp-2222843", "action_prompt": "Insert a Pt atom in the line between atoms at indices 7 and 5, and the inserted atom must be 2.23 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural KMgNiIO6\n_chemical_formula_sum \"K1 Mg1 Ni1 I1 O6\"\n_cell_length_a 5.243893\n_cell_length_b 5.24389277\n_cell_length_c 6.498199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000775000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.999974 1.0000\n Mg Mg1 1.0 0.0 0.0 0.500023 1.0000\n Ni Ni1 1.0 0.333333 0.666667 0.500018 1.0000\n I I1 1.0 0.666667 0.333333 0.500115 1.0000\n O O1 1.0 0.360084 0.027467 0.661183 1.0000\n O O2 1.0 0.9725329999999999 0.332617 0.661183 1.0000\n O O3 1.0 0.667383 0.639916 0.661183 1.0000\n O O4 1.0 0.972556 0.639956 0.338774 1.0000\n O O5 1.0 0.6674 0.027444 0.338774 1.0000\n O O6 1.0 0.3600439999999999 0.3325999999999999 0.338774 1.0000\n", "output": "data_image0\n_chemical_formula_structural KMgNiIO6Pt\n_chemical_formula_sum \"K1 Mg1 Ni1 I1 O6 Pt1\"\n_cell_length_a 5.243893\n_cell_length_b 5.24389277\n_cell_length_c 6.498199\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000775000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.999974 1.0000\n Mg Mg1 1.0 0.0 0.0 0.500023 1.0000\n Ni Ni1 1.0 0.333333 0.666667 0.500018 1.0000\n I I1 1.0 0.666667 0.333333 0.500115 1.0000\n O O1 1.0 0.360084 0.027467 0.661183 1.0000\n O O2 1.0 0.9725329999999999 0.332617 0.661183 1.0000\n O O3 1.0 0.667383 0.639916 0.661183 1.0000\n O O4 1.0 0.972556 0.639956 0.338774 1.0000\n O O5 1.0 0.6674 0.027444 0.338774 1.0000\n O O6 1.0 0.3600439999999999 0.3325999999999999 0.338774 1.0000\n Pt Pt1 1.0 0.972536611 0.380869223 0.6105647869999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7069cf61-88f4-4ad2-880b-13bdd22fc19f", "mp_id": "mp-557340", "action_prompt": "Insert a Ho atom in the line between atoms at indices 53 and 42, and the inserted atom must be 9.67 angstrom from atom at 53 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge9Pb15O33\n_chemical_formula_sum \"Ge9 Pb15 O33\"\n_cell_length_a 10.43567058\n_cell_length_b 10.43567058\n_cell_length_c 10.899195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.605398 0.626054 0.147497 1.0000\n Ge Ge2 1.0 0.020656000000000008 0.394602 0.147497 1.0000\n Ge Ge3 1.0 0.616766 0.007678 0.504708 1.0000\n Ge Ge4 1.0 0.373946 0.9793440000000001 0.147497 1.0000\n Ge Ge5 1.0 0.390913 0.383234 0.504708 1.0000\n Ge Ge6 1.0 0.611661 0.619861 0.845007 1.0000\n Ge Ge7 1.0 0.008200000000000004 0.388339 0.845007 1.0000\n Ge Ge8 1.0 0.9923220000000001 0.609087 0.504708 1.0000\n Ge Ge9 1.0 0.38013900000000006 0.9918000000000001 0.845007 1.0000\n Pb Pb1 1.0 0.7376930000000002 0.7397150000000002 0.521668 1.0000\n Pb Pb2 1.0 0.740331 0.003386 0.816395 1.0000\n Pb Pb3 1.0 0.666667 0.33333300000000005 0.320905 1.0000\n Pb Pb4 1.0 0.002782000000000004 0.728635 0.184998 1.0000\n Pb Pb5 1.0 0.271365 0.274147 0.184998 1.0000\n Pb Pb6 1.0 0.26305500000000004 0.259669 0.816395 1.0000\n Pb Pb7 1.0 0.260285 0.997978 0.521668 1.0000\n Pb Pb8 1.0 0.333333 0.666667 0.00166 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.66344 1.0000\n Pb Pb10 1.0 0.0020220000000000134 0.26230700000000007 0.521668 1.0000\n Pb Pb11 1.0 0.333333 0.666667 0.340504 1.0000\n Pb Pb12 1.0 0.666667 0.33333300000000005 0.00031 1.0000\n Pb Pb13 1.0 0.996614 0.736945 0.816395 1.0000\n Pb Pb14 1.0 0.725853 0.9972180000000002 0.184998 1.0000\n Pb Pb15 1.0 0.666667 0.33333300000000005 0.67458 1.0000\n O O1 1.0 0.830107 0.325006 0.161516 1.0000\n O O2 1.0 0.2340529999999999 0.915932 0.736228 1.0000\n O O3 1.0 0.18927699999999995 0.704681 0.503355 1.0000\n O O4 1.0 0.08406800000000005 0.318121 0.736228 1.0000\n O O5 1.0 0.6788010000000001 0.769744 0.256393 1.0000\n O O6 1.0 0.5154040000000001 0.8107230000000001 0.503355 1.0000\n O O7 1.0 0.123903 0.593629 0.153492 1.0000\n O O8 1.0 0.674994 0.505101 0.161516 1.0000\n O O9 1.0 0.9281910000000001 0.689562 0.616767 1.0000\n O O10 1.0 0.09094200000000002 0.32119900000000007 0.256393 1.0000\n O O11 1.0 0.709173 0.523096 0.836687 1.0000\n O O12 1.0 0.8139220000000001 0.290827 0.836687 1.0000\n O O13 1.0 0.469727 0.876097 0.153492 1.0000\n O O14 1.0 0.58282 0.494723 0.537482 1.0000\n O O15 1.0 0.416092 0.510796 0.830495 1.0000\n O O16 1.0 0.48920399999999997 0.9052959999999999 0.830495 1.0000\n O O17 1.0 0.714118 0.08794 0.367045 1.0000\n O O18 1.0 0.295319 0.484596 0.503355 1.0000\n O O19 1.0 0.28725900000000004 0.9312280000000001 0.994467 1.0000\n O O20 1.0 0.09470400000000001 0.583908 0.830495 1.0000\n O O21 1.0 0.37382300000000007 0.2858820000000001 0.367045 1.0000\n O O22 1.0 0.505277 0.088097 0.537482 1.0000\n O O23 1.0 0.310438 0.238629 0.616767 1.0000\n O O24 1.0 0.06877200000000003 0.356031 0.994467 1.0000\n O O25 1.0 0.476904 0.186078 0.836687 1.0000\n O O26 1.0 0.911903 0.41718 0.537482 1.0000\n O O27 1.0 0.23025600000000002 0.909058 0.256393 1.0000\n O O28 1.0 0.643969 0.712741 0.994467 1.0000\n O O29 1.0 0.406371 0.530273 0.153492 1.0000\n O O30 1.0 0.494899 0.169893 0.161516 1.0000\n O O31 1.0 0.7613710000000001 0.071809 0.616767 1.0000\n O O32 1.0 0.6818790000000001 0.765947 0.736228 1.0000\n O O33 1.0 0.91206 0.626177 0.367045 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge9Pb15O33Ho\n_chemical_formula_sum \"Ge9 Pb15 O33 Ho1\"\n_cell_length_a 10.43567058\n_cell_length_b 10.43567058\n_cell_length_c 10.899195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0000037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.605398 0.626054 0.147497 1.0000\n Ge Ge2 1.0 0.020656000000000008 0.394602 0.147497 1.0000\n Ge Ge3 1.0 0.616766 0.007678 0.504708 1.0000\n Ge Ge4 1.0 0.373946 0.9793440000000001 0.147497 1.0000\n Ge Ge5 1.0 0.390913 0.383234 0.504708 1.0000\n Ge Ge6 1.0 0.611661 0.619861 0.845007 1.0000\n Ge Ge7 1.0 0.008200000000000004 0.388339 0.845007 1.0000\n Ge Ge8 1.0 0.9923220000000001 0.609087 0.504708 1.0000\n Ge Ge9 1.0 0.38013900000000006 0.9918000000000001 0.845007 1.0000\n Pb Pb1 1.0 0.7376930000000002 0.7397150000000002 0.521668 1.0000\n Pb Pb2 1.0 0.740331 0.003386 0.816395 1.0000\n Pb Pb3 1.0 0.666667 0.33333300000000005 0.320905 1.0000\n Pb Pb4 1.0 0.002782000000000004 0.728635 0.184998 1.0000\n Pb Pb5 1.0 0.271365 0.274147 0.184998 1.0000\n Pb Pb6 1.0 0.26305500000000004 0.259669 0.816395 1.0000\n Pb Pb7 1.0 0.260285 0.997978 0.521668 1.0000\n Pb Pb8 1.0 0.333333 0.666667 0.00166 1.0000\n Pb Pb9 1.0 0.333333 0.666667 0.66344 1.0000\n Pb Pb10 1.0 0.0020220000000000134 0.26230700000000007 0.521668 1.0000\n Pb Pb11 1.0 0.333333 0.666667 0.340504 1.0000\n Pb Pb12 1.0 0.666667 0.33333300000000005 0.00031 1.0000\n Pb Pb13 1.0 0.996614 0.736945 0.816395 1.0000\n Pb Pb14 1.0 0.725853 0.9972180000000002 0.184998 1.0000\n Pb Pb15 1.0 0.666667 0.33333300000000005 0.67458 1.0000\n O O1 1.0 0.830107 0.325006 0.161516 1.0000\n O O2 1.0 0.2340529999999999 0.915932 0.736228 1.0000\n O O3 1.0 0.18927699999999995 0.704681 0.503355 1.0000\n O O4 1.0 0.08406800000000005 0.318121 0.736228 1.0000\n O O5 1.0 0.6788010000000001 0.769744 0.256393 1.0000\n O O6 1.0 0.5154040000000001 0.8107230000000001 0.503355 1.0000\n O O7 1.0 0.123903 0.593629 0.153492 1.0000\n O O8 1.0 0.674994 0.505101 0.161516 1.0000\n O O9 1.0 0.9281910000000001 0.689562 0.616767 1.0000\n O O10 1.0 0.09094200000000002 0.32119900000000007 0.256393 1.0000\n O O11 1.0 0.709173 0.523096 0.836687 1.0000\n O O12 1.0 0.8139220000000001 0.290827 0.836687 1.0000\n O O13 1.0 0.469727 0.876097 0.153492 1.0000\n O O14 1.0 0.58282 0.494723 0.537482 1.0000\n O O15 1.0 0.416092 0.510796 0.830495 1.0000\n O O16 1.0 0.48920399999999997 0.9052959999999999 0.830495 1.0000\n O O17 1.0 0.714118 0.08794 0.367045 1.0000\n O O18 1.0 0.295319 0.484596 0.503355 1.0000\n O O19 1.0 0.28725900000000004 0.9312280000000001 0.994467 1.0000\n O O20 1.0 0.09470400000000001 0.583908 0.830495 1.0000\n O O21 1.0 0.37382300000000007 0.2858820000000001 0.367045 1.0000\n O O22 1.0 0.505277 0.088097 0.537482 1.0000\n O O23 1.0 0.310438 0.238629 0.616767 1.0000\n O O24 1.0 0.06877200000000003 0.356031 0.994467 1.0000\n O O25 1.0 0.476904 0.186078 0.836687 1.0000\n O O26 1.0 0.911903 0.41718 0.537482 1.0000\n O O27 1.0 0.23025600000000002 0.909058 0.256393 1.0000\n O O28 1.0 0.643969 0.712741 0.994467 1.0000\n O O29 1.0 0.406371 0.530273 0.153492 1.0000\n O O30 1.0 0.494899 0.169893 0.161516 1.0000\n O O31 1.0 0.7613710000000001 0.071809 0.616767 1.0000\n O O32 1.0 0.6818790000000001 0.765947 0.736228 1.0000\n O O33 1.0 0.91206 0.626177 0.367045 1.0000\n Ho Ho1 1.0 0.3397919200000001 0.738610245 0.7837303970000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a1e5795-4b52-4838-b425-aa6d0c1da901", "mp_id": "mp-1181012", "action_prompt": "Insert a Bk atom in the line between atoms at indices 29 and 52, and the inserted atom must be 2.69 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li16Re24S44\n_chemical_formula_sum \"Li16 Re24 S44\"\n_cell_length_a 9.66013382\n_cell_length_b 11.98810755\n_cell_length_c 13.76111451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43332456 0.36806261 0.35559527999999996 1.0000\n Li Li2 1.0 0.93332456 0.13193739 0.64440472 1.0000\n Li Li3 1.0 0.06667544 0.36806261 0.14440471999999996 1.0000\n Li Li4 1.0 0.56667544 0.13193739 0.85559528 1.0000\n Li Li5 1.0 0.56667544 0.63193739 0.64440472 1.0000\n Li Li6 1.0 0.06667544 0.86806261 0.35559527999999996 1.0000\n Li Li7 1.0 0.93332456 0.63193739 0.85559528 1.0000\n Li Li8 1.0 0.43332456 0.86806261 0.14440471999999996 1.0000\n Li Li9 1.0 0.14294321 0.31160344 0.8142212299999999 1.0000\n Li Li10 1.0 0.64294321 0.18839656 0.18577876999999998 1.0000\n Li Li11 1.0 0.35705679 0.31160344 0.6857787699999996 1.0000\n Li Li12 1.0 0.8570567899999999 0.18839656 0.31422123 1.0000\n Li Li13 1.0 0.8570567899999999 0.6883965599999999 0.18577876999999998 1.0000\n Li Li14 1.0 0.35705679 0.81160344 0.8142212299999999 1.0000\n Li Li15 1.0 0.64294321 0.6883965599999999 0.31422123 1.0000\n Li Li16 1.0 0.14294321 0.81160344 0.6857787699999996 1.0000\n Re Re1 1.0 0.89071496 0.02309123 0.8902349799999997 1.0000\n Re Re2 1.0 0.39071496 0.47690877 0.10976502 1.0000\n Re Re3 1.0 0.60928504 0.02309123 0.6097650199999999 1.0000\n Re Re4 1.0 0.10928504 0.47690877 0.3902349799999999 1.0000\n Re Re5 1.0 0.10928504 0.9769087699999999 0.10976502 1.0000\n Re Re6 1.0 0.60928504 0.52309123 0.8902349799999997 1.0000\n Re Re7 1.0 0.39071496 0.9769087699999999 0.3902349799999999 1.0000\n Re Re8 1.0 0.89071496 0.52309123 0.6097650199999999 1.0000\n Re Re9 1.0 0.85763986 0.91413712 0.05523095 1.0000\n Re Re10 1.0 0.35763986 0.58586288 0.9447690499999997 1.0000\n Re Re11 1.0 0.6423601399999999 0.91413712 0.44476904999999983 1.0000\n Re Re12 1.0 0.14236014 0.58586288 0.55523095 1.0000\n Re Re13 1.0 0.14236014 0.08586288 0.9447690499999997 1.0000\n Re Re14 1.0 0.6423601399999999 0.41413712 0.05523095 1.0000\n Re Re15 1.0 0.35763986 0.08586288 0.55523095 1.0000\n Re Re16 1.0 0.85763986 0.41413712 0.44476904999999983 1.0000\n Re Re17 1.0 0.07350962 0.87201823 0.94406299 1.0000\n Re Re18 1.0 0.57350962 0.62798177 0.05593700999999998 1.0000\n Re Re19 1.0 0.42649037999999995 0.87201823 0.55593701 1.0000\n Re Re20 1.0 0.9264903799999998 0.62798177 0.44406298999999994 1.0000\n Re Re21 1.0 0.9264903799999998 0.12798177 0.05593700999999998 1.0000\n Re Re22 1.0 0.42649037999999995 0.37201823 0.94406299 1.0000\n Re Re23 1.0 0.57350962 0.12798177 0.44406298999999994 1.0000\n Re Re24 1.0 0.07350962 0.37201823 0.55593701 1.0000\n S S1 1.0 0.8367870399999999 0.8280474100000002 0.89831263 1.0000\n S S2 1.0 0.3367870399999999 0.67195259 0.10168736999999997 1.0000\n S S3 1.0 0.66321296 0.8280474100000002 0.60168737 1.0000\n S S4 1.0 0.16321296 0.67195259 0.39831263 1.0000\n S S5 1.0 0.16321296 0.17195259000000002 0.10168736999999997 1.0000\n S S6 1.0 0.66321296 0.32804741 0.89831263 1.0000\n S S7 1.0 0.3367870399999999 0.17195259000000002 0.39831263 1.0000\n S S8 1.0 0.8367870399999999 0.32804741 0.60168737 1.0000\n S S9 1.0 0.96058414 0.21712172 0.9009552899999996 1.0000\n S S10 1.0 0.46058414 0.28287828 0.09904470999999998 1.0000\n S S11 1.0 0.53941586 0.21712172 0.5990447099999999 1.0000\n S S12 1.0 0.03941585999999999 0.28287828 0.40095528999999985 1.0000\n S S13 1.0 0.03941585999999999 0.78287828 0.09904470999999998 1.0000\n S S14 1.0 0.53941586 0.7171217199999999 0.9009552899999996 1.0000\n S S15 1.0 0.46058414 0.78287828 0.40095528999999985 1.0000\n S S16 1.0 0.96058414 0.7171217199999999 0.5990447099999999 1.0000\n S S17 1.0 0.0943801 0.98203485 0.7954087599999999 1.0000\n S S18 1.0 0.5943801 0.51796515 0.20459123999999992 1.0000\n S S19 1.0 0.4056199 0.98203485 0.7045912399999996 1.0000\n S S20 1.0 0.9056199 0.51796515 0.29540876 1.0000\n S S21 1.0 0.9056199 0.01796515 0.20459123999999992 1.0000\n S S22 1.0 0.4056199 0.48203484999999996 0.7954087599999999 1.0000\n S S23 1.0 0.5943801 0.01796515 0.29540876 1.0000\n S S24 1.0 0.0943801 0.48203484999999996 0.7045912399999996 1.0000\n S S25 1.0 0.6990777 0.05993276 0.005864569999999998 1.0000\n S S26 1.0 0.1990777 0.44006724 0.9941354299999999 1.0000\n S S27 1.0 0.8009223 0.05993276 0.4941354299999998 1.0000\n S S28 1.0 0.3009223 0.44006724 0.50586457 1.0000\n S S29 1.0 0.3009223 0.94006724 0.9941354299999999 1.0000\n S S30 1.0 0.8009223 0.55993276 0.005864569999999998 1.0000\n S S31 1.0 0.1990777 0.94006724 0.50586457 1.0000\n S S32 1.0 0.6990777 0.55993276 0.4941354299999998 1.0000\n S S33 1.0 0.16675953 0.70060549 0.8664505199999999 1.0000\n S S34 1.0 0.66675953 0.7993945100000001 0.13354948 1.0000\n S S35 1.0 0.33324047 0.70060549 0.63354948 1.0000\n S S36 1.0 0.83324047 0.7993945100000001 0.36645052 1.0000\n S S37 1.0 0.83324047 0.29939451 0.13354948 1.0000\n S S38 1.0 0.33324047 0.20060549 0.8664505199999999 1.0000\n S S39 1.0 0.66675953 0.29939451 0.36645052 1.0000\n S S40 1.0 0.16675953 0.20060549 0.63354948 1.0000\n S S41 1.0 0.75 0.08053143 0.75 1.0000\n S S42 1.0 0.25 0.41946857000000004 0.24999999999999992 1.0000\n S S43 1.0 0.25 0.91946857 0.24999999999999992 1.0000\n S S44 1.0 0.75 0.58053143 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li16Re24S44Bk\n_chemical_formula_sum \"Li16 Re24 S44 Bk1\"\n_cell_length_a 9.66013382\n_cell_length_b 11.98810755\n_cell_length_c 13.76111451\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.43332456 0.36806261 0.35559527999999996 1.0000\n Li Li2 1.0 0.93332456 0.13193739 0.64440472 1.0000\n Li Li3 1.0 0.06667544 0.36806261 0.14440471999999996 1.0000\n Li Li4 1.0 0.56667544 0.13193739 0.85559528 1.0000\n Li Li5 1.0 0.56667544 0.63193739 0.64440472 1.0000\n Li Li6 1.0 0.06667544 0.86806261 0.35559527999999996 1.0000\n Li Li7 1.0 0.93332456 0.63193739 0.85559528 1.0000\n Li Li8 1.0 0.43332456 0.86806261 0.14440471999999996 1.0000\n Li Li9 1.0 0.14294321 0.31160344 0.8142212299999999 1.0000\n Li Li10 1.0 0.64294321 0.18839656 0.18577876999999998 1.0000\n Li Li11 1.0 0.35705679 0.31160344 0.6857787699999996 1.0000\n Li Li12 1.0 0.8570567899999999 0.18839656 0.31422123 1.0000\n Li Li13 1.0 0.8570567899999999 0.6883965599999999 0.18577876999999998 1.0000\n Li Li14 1.0 0.35705679 0.81160344 0.8142212299999999 1.0000\n Li Li15 1.0 0.64294321 0.6883965599999999 0.31422123 1.0000\n Li Li16 1.0 0.14294321 0.81160344 0.6857787699999996 1.0000\n Re Re1 1.0 0.89071496 0.02309123 0.8902349799999997 1.0000\n Re Re2 1.0 0.39071496 0.47690877 0.10976502 1.0000\n Re Re3 1.0 0.60928504 0.02309123 0.6097650199999999 1.0000\n Re Re4 1.0 0.10928504 0.47690877 0.3902349799999999 1.0000\n Re Re5 1.0 0.10928504 0.9769087699999999 0.10976502 1.0000\n Re Re6 1.0 0.60928504 0.52309123 0.8902349799999997 1.0000\n Re Re7 1.0 0.39071496 0.9769087699999999 0.3902349799999999 1.0000\n Re Re8 1.0 0.89071496 0.52309123 0.6097650199999999 1.0000\n Re Re9 1.0 0.85763986 0.91413712 0.05523095 1.0000\n Re Re10 1.0 0.35763986 0.58586288 0.9447690499999997 1.0000\n Re Re11 1.0 0.6423601399999999 0.91413712 0.44476904999999983 1.0000\n Re Re12 1.0 0.14236014 0.58586288 0.55523095 1.0000\n Re Re13 1.0 0.14236014 0.08586288 0.9447690499999997 1.0000\n Re Re14 1.0 0.6423601399999999 0.41413712 0.05523095 1.0000\n Re Re15 1.0 0.35763986 0.08586288 0.55523095 1.0000\n Re Re16 1.0 0.85763986 0.41413712 0.44476904999999983 1.0000\n Re Re17 1.0 0.07350962 0.87201823 0.94406299 1.0000\n Re Re18 1.0 0.57350962 0.62798177 0.05593700999999998 1.0000\n Re Re19 1.0 0.42649037999999995 0.87201823 0.55593701 1.0000\n Re Re20 1.0 0.9264903799999998 0.62798177 0.44406298999999994 1.0000\n Re Re21 1.0 0.9264903799999998 0.12798177 0.05593700999999998 1.0000\n Re Re22 1.0 0.42649037999999995 0.37201823 0.94406299 1.0000\n Re Re23 1.0 0.57350962 0.12798177 0.44406298999999994 1.0000\n Re Re24 1.0 0.07350962 0.37201823 0.55593701 1.0000\n S S1 1.0 0.8367870399999999 0.8280474100000002 0.89831263 1.0000\n S S2 1.0 0.3367870399999999 0.67195259 0.10168736999999997 1.0000\n S S3 1.0 0.66321296 0.8280474100000002 0.60168737 1.0000\n S S4 1.0 0.16321296 0.67195259 0.39831263 1.0000\n S S5 1.0 0.16321296 0.17195259000000002 0.10168736999999997 1.0000\n S S6 1.0 0.66321296 0.32804741 0.89831263 1.0000\n S S7 1.0 0.3367870399999999 0.17195259000000002 0.39831263 1.0000\n S S8 1.0 0.8367870399999999 0.32804741 0.60168737 1.0000\n S S9 1.0 0.96058414 0.21712172 0.9009552899999996 1.0000\n S S10 1.0 0.46058414 0.28287828 0.09904470999999998 1.0000\n S S11 1.0 0.53941586 0.21712172 0.5990447099999999 1.0000\n S S12 1.0 0.03941585999999999 0.28287828 0.40095528999999985 1.0000\n S S13 1.0 0.03941585999999999 0.78287828 0.09904470999999998 1.0000\n S S14 1.0 0.53941586 0.7171217199999999 0.9009552899999996 1.0000\n S S15 1.0 0.46058414 0.78287828 0.40095528999999985 1.0000\n S S16 1.0 0.96058414 0.7171217199999999 0.5990447099999999 1.0000\n S S17 1.0 0.0943801 0.98203485 0.7954087599999999 1.0000\n S S18 1.0 0.5943801 0.51796515 0.20459123999999992 1.0000\n S S19 1.0 0.4056199 0.98203485 0.7045912399999996 1.0000\n S S20 1.0 0.9056199 0.51796515 0.29540876 1.0000\n S S21 1.0 0.9056199 0.01796515 0.20459123999999992 1.0000\n S S22 1.0 0.4056199 0.48203484999999996 0.7954087599999999 1.0000\n S S23 1.0 0.5943801 0.01796515 0.29540876 1.0000\n S S24 1.0 0.0943801 0.48203484999999996 0.7045912399999996 1.0000\n S S25 1.0 0.6990777 0.05993276 0.005864569999999998 1.0000\n S S26 1.0 0.1990777 0.44006724 0.9941354299999999 1.0000\n S S27 1.0 0.8009223 0.05993276 0.4941354299999998 1.0000\n S S28 1.0 0.3009223 0.44006724 0.50586457 1.0000\n S S29 1.0 0.3009223 0.94006724 0.9941354299999999 1.0000\n S S30 1.0 0.8009223 0.55993276 0.005864569999999998 1.0000\n S S31 1.0 0.1990777 0.94006724 0.50586457 1.0000\n S S32 1.0 0.6990777 0.55993276 0.4941354299999998 1.0000\n S S33 1.0 0.16675953 0.70060549 0.8664505199999999 1.0000\n S S34 1.0 0.66675953 0.7993945100000001 0.13354948 1.0000\n S S35 1.0 0.33324047 0.70060549 0.63354948 1.0000\n S S36 1.0 0.83324047 0.7993945100000001 0.36645052 1.0000\n S S37 1.0 0.83324047 0.29939451 0.13354948 1.0000\n S S38 1.0 0.33324047 0.20060549 0.8664505199999999 1.0000\n S S39 1.0 0.66675953 0.29939451 0.36645052 1.0000\n S S40 1.0 0.16675953 0.20060549 0.63354948 1.0000\n S S41 1.0 0.75 0.08053143 0.75 1.0000\n S S42 1.0 0.25 0.41946857000000004 0.24999999999999992 1.0000\n S S43 1.0 0.25 0.91946857 0.24999999999999992 1.0000\n S S44 1.0 0.75 0.58053143 0.75 1.0000\n Bk Bk1 1.0 0.42107958923999983 0.54946512572 0.07131059992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "892aaef1-816e-4212-ae7d-637ee53b0ccd", "mp_id": "mp-1026568", "action_prompt": "Insert a Ra atom in the line between atoms at indices 6 and 8, and the inserted atom must be 2.22 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14Sb\n_chemical_formula_sum \"Cs1 Mg14 Sb1\"\n_cell_length_a 6.5134399\n_cell_length_b 6.51343935\n_cell_length_c 11.12332739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17110374999999992 0.83555138 0.125 1.0000\n Mg Mg2 1.0 0.1607517300000001 0.83037537 0.625 1.0000\n Mg Mg3 1.0 0.6644486199999998 0.32889625 0.125 1.0000\n Mg Mg4 1.0 0.6696246299999997 0.33924827 0.625 1.0000\n Mg Mg5 1.0 0.6644486199999998 0.83555138 0.125 1.0000\n Mg Mg6 1.0 0.6696246299999997 0.83037537 0.625 1.0000\n Mg Mg7 1.0 0.3374056699999999 0.16259433 0.38931826 1.0000\n Mg Mg8 1.0 0.3374056699999999 0.16259433 0.8606817400000001 1.0000\n Mg Mg9 1.0 0.3374056699999999 0.67481234 0.38931826 1.0000\n Mg Mg10 1.0 0.3374056699999999 0.67481234 0.8606817400000001 1.0000\n Mg Mg11 1.0 0.8251876599999997 0.16259433 0.38931826 1.0000\n Mg Mg12 1.0 0.8251876599999997 0.16259433 0.8606817400000001 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.666667 0.36939017 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.666667 0.88060983 1.0000\n Sb Sb1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14SbRa\n_chemical_formula_sum \"Cs1 Mg14 Sb1 Ra1\"\n_cell_length_a 6.5134399\n_cell_length_b 6.51343935\n_cell_length_c 11.12332739\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.16666699999999998 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17110374999999992 0.83555138 0.125 1.0000\n Mg Mg2 1.0 0.1607517300000001 0.83037537 0.625 1.0000\n Mg Mg3 1.0 0.6644486199999998 0.32889625 0.125 1.0000\n Mg Mg4 1.0 0.6696246299999997 0.33924827 0.625 1.0000\n Mg Mg5 1.0 0.6644486199999998 0.83555138 0.125 1.0000\n Mg Mg6 1.0 0.6696246299999997 0.83037537 0.625 1.0000\n Mg Mg7 1.0 0.3374056699999999 0.16259433 0.38931826 1.0000\n Mg Mg8 1.0 0.3374056699999999 0.16259433 0.8606817400000001 1.0000\n Mg Mg9 1.0 0.3374056699999999 0.67481234 0.38931826 1.0000\n Mg Mg10 1.0 0.3374056699999999 0.67481234 0.8606817400000001 1.0000\n Mg Mg11 1.0 0.8251876599999997 0.16259433 0.38931826 1.0000\n Mg Mg12 1.0 0.8251876599999997 0.16259433 0.8606817400000001 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.666667 0.36939017 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.666667 0.88060983 1.0000\n Sb Sb1 1.0 0.16666699999999998 0.333333 0.625 1.0000\n Ra Ra1 1.0 0.5091628723199999 0.50783712768 0.7388342804200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b99fa8f-7df7-4e79-9607-9b22f1268029", "mp_id": "mp-1216955", "action_prompt": "Insert a K atom in the line between atoms at indices 1 and 4, and the inserted atom must be 4.21 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4SiNi7\n_chemical_formula_sum \"U4 Si1 Ni7\"\n_cell_length_a 5.07496906\n_cell_length_b 5.074279\n_cell_length_c 7.85478305\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.98928875\n_cell_angle_gamma 60.00449134\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.33346699999999996 0.333266 0.081699 1.0000\n U U2 1.0 0.666533 0.666734 0.9183010000000004 1.0000\n U U3 1.0 0.6666719999999998 0.666664 0.5628290000000004 1.0000\n U U4 1.0 0.333328 0.333336 0.437171 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.16776499999999997 0.664469 0.7536900000000003 1.0000\n Ni Ni2 1.0 0.6644249999999999 0.167788 0.7536940000000003 1.0000\n Ni Ni3 1.0 0.167765 0.167766 0.7536900000000003 1.0000\n Ni Ni4 1.0 0.832235 0.335531 0.24631000000000008 1.0000\n Ni Ni5 1.0 0.3355749999999999 0.832212 0.24630600000000008 1.0000\n Ni Ni6 1.0 0.832235 0.832234 0.24631000000000008 1.0000\n Ni Ni7 1.0 0.0 1.2335468538943638e-20 0.5 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4SiNi7K\n_chemical_formula_sum \"U4 Si1 Ni7 K1\"\n_cell_length_a 5.07496906\n_cell_length_b 5.074279\n_cell_length_c 7.85478305\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.98928875\n_cell_angle_gamma 60.00449134\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.33346699999999996 0.333266 0.081699 1.0000\n U U2 1.0 0.666533 0.666734 0.9183010000000004 1.0000\n U U3 1.0 0.6666719999999998 0.666664 0.5628290000000004 1.0000\n U U4 1.0 0.333328 0.333336 0.437171 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.16776499999999997 0.664469 0.7536900000000003 1.0000\n Ni Ni2 1.0 0.6644249999999999 0.167788 0.7536940000000003 1.0000\n Ni Ni3 1.0 0.167765 0.167766 0.7536900000000003 1.0000\n Ni Ni4 1.0 0.832235 0.335531 0.24631000000000008 1.0000\n Ni Ni5 1.0 0.3355749999999999 0.832212 0.24630600000000008 1.0000\n Ni Ni6 1.0 0.832235 0.832234 0.24631000000000008 1.0000\n Ni Ni7 1.0 0.0 1.2335468538943638e-20 0.5 1.0000\n K K1 1.0 0.364593551 0.364703498 0.5023106470000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "430bdb52-0b71-4cb6-be33-ef872c866709", "mp_id": "mp-753310", "action_prompt": "Insert a Rg atom in the line between atoms at indices 12 and 4, and the inserted atom must be 3.17 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Cr3CuO8\n_chemical_formula_sum \"Li2 Cr3 Cu1 O8\"\n_cell_length_a 5.90868671\n_cell_length_b 5.90868671\n_cell_length_c 5.9086867\n_cell_angle_alpha 59.47817554000001\n_cell_angle_beta 59.47817554000001\n_cell_angle_gamma 59.478180120000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12383099999999998 0.12383099999999991 0.123831 1.0000\n Li Li2 1.0 0.4997989999999999 0.499799 0.49979900000000005 1.0000\n Cr Cr1 1.0 0.4984799999999999 0.49848 0.007036000000000001 1.0000\n Cr Cr2 1.0 0.4984799999999995 0.007035999999999976 0.4984800000000001 1.0000\n Cr Cr3 1.0 0.007036000000000015 0.49847999999999987 0.4984800000000001 1.0000\n Cu Cu1 1.0 0.879001 0.8790009999999999 0.879001 1.0000\n O O1 1.0 0.2599959999999999 0.259996 0.259996 1.0000\n O O2 1.0 0.7105049999999998 0.248252 0.24825200000000003 1.0000\n O O3 1.0 0.24825200000000006 0.7105049999999999 0.24825200000000003 1.0000\n O O4 1.0 0.24825200000000006 0.24825200000000003 0.710505 1.0000\n O O5 1.0 0.7482160000000001 0.7482159999999999 0.288243 1.0000\n O O6 1.0 0.748216 0.288243 0.7482160000000001 1.0000\n O O7 1.0 0.2882429999999999 0.748216 0.7482160000000001 1.0000\n O O8 1.0 0.741693 0.741693 0.741693 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Cr3CuO8Rg\n_chemical_formula_sum \"Li2 Cr3 Cu1 O8 Rg1\"\n_cell_length_a 5.90868671\n_cell_length_b 5.90868671\n_cell_length_c 5.9086867\n_cell_angle_alpha 59.47817554000001\n_cell_angle_beta 59.47817554000001\n_cell_angle_gamma 59.478180120000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12383099999999998 0.12383099999999991 0.123831 1.0000\n Li Li2 1.0 0.4997989999999999 0.499799 0.49979900000000005 1.0000\n Cr Cr1 1.0 0.4984799999999999 0.49848 0.007036000000000001 1.0000\n Cr Cr2 1.0 0.4984799999999995 0.007035999999999976 0.4984800000000001 1.0000\n Cr Cr3 1.0 0.007036000000000015 0.49847999999999987 0.4984800000000001 1.0000\n Cu Cu1 1.0 0.879001 0.8790009999999999 0.879001 1.0000\n O O1 1.0 0.2599959999999999 0.259996 0.259996 1.0000\n O O2 1.0 0.7105049999999998 0.248252 0.24825200000000003 1.0000\n O O3 1.0 0.24825200000000006 0.7105049999999999 0.24825200000000003 1.0000\n O O4 1.0 0.24825200000000006 0.24825200000000003 0.710505 1.0000\n O O5 1.0 0.7482160000000001 0.7482159999999999 0.288243 1.0000\n O O6 1.0 0.748216 0.288243 0.7482160000000001 1.0000\n O O7 1.0 0.2882429999999999 0.748216 0.7482160000000001 1.0000\n O O8 1.0 0.741693 0.741693 0.741693 1.0000\n Rg Rg1 1.0 0.05231032700000002 0.5386874959999999 0.5386874960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b75f26a-ac1b-45c9-bf62-474fcaa33242", "mp_id": "mp-1193845", "action_prompt": "Insert a Pb atom in the line between atoms at indices 3 and 28, and the inserted atom must be 2.47 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6Al7Cu16\n_chemical_formula_sum \"Ho6 Al7 Cu16\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6Al7Cu16Pb\n_chemical_formula_sum \"Ho6 Al7 Cu16 Pb1\"\n_cell_length_a 8.70515623\n_cell_length_b 8.70515623\n_cell_length_c 8.70515623\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.7095390000000001 0.290461 0.290461 1.0000\n Ho Ho2 1.0 0.709539 0.290461 0.709539 1.0000\n Ho Ho3 1.0 0.709539 0.709539 0.290461 1.0000\n Ho Ho4 1.0 0.2904610000000001 0.709539 0.709539 1.0000\n Ho Ho5 1.0 0.2904610000000001 0.709539 0.290461 1.0000\n Ho Ho6 1.0 0.2904610000000001 0.290461 0.709539 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Al Al3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Al Al4 1.0 0.5 0.4999999999999998 0.0 1.0000\n Al Al5 1.0 2.0405800797445888e-16 0.4999999999999997 0.49999999999999994 1.0000\n Al Al6 1.0 5.101450199361472e-17 0.4999999999999998 0.0 1.0000\n Al Al7 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.638152 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu2 1.0 0.12061599999999999 0.638152 0.12061600000000004 1.0000\n Cu Cu3 1.0 0.12061599999999992 0.12061599999999988 0.6381520000000004 1.0000\n Cu Cu4 1.0 0.12061600000000001 0.12061599999999997 0.12061600000000004 1.0000\n Cu Cu5 1.0 0.361848 0.8793840000000002 0.879384 1.0000\n Cu Cu6 1.0 0.879384 0.361848 0.879384 1.0000\n Cu Cu7 1.0 0.8793840000000002 0.879384 0.361848 1.0000\n Cu Cu8 1.0 0.879384 0.8793840000000002 0.879384 1.0000\n Cu Cu9 1.0 0.018367999999999923 0.327211 0.3272110000000001 1.0000\n Cu Cu10 1.0 0.32721099999999986 0.018367999999999964 0.3272110000000001 1.0000\n Cu Cu11 1.0 0.327211 0.327211 0.018368 1.0000\n Cu Cu12 1.0 0.3272109999999998 0.327211 0.3272110000000001 1.0000\n Cu Cu13 1.0 0.9816320000000003 0.6727889999999999 0.6727890000000003 1.0000\n Cu Cu14 1.0 0.6727890000000002 0.9816319999999996 0.6727890000000003 1.0000\n Cu Cu15 1.0 0.672789 0.672789 0.9816320000000003 1.0000\n Cu Cu16 1.0 0.6727890000000001 0.6727889999999999 0.6727890000000003 1.0000\n Pb Pb1 1.0 0.601293664 0.6796612499999998 0.6796612500000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7336ed4e-6e34-45a3-aa31-6c96f4c58a4c", "mp_id": "mp-1176021", "action_prompt": "Insert a W atom in the line between atoms at indices 2 and 1, and the inserted atom must be 1.55 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.113301\n_cell_length_b 5.88116853\n_cell_length_c 10.47427648\n_cell_angle_alpha 74.56119711\n_cell_angle_beta 76.33723168\n_cell_angle_gamma 74.44210164\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.498015 0.8041149999999999 0.135498 1.0000\n Li Li2 1.0 0.49962300000000004 0.3071670000000001 0.13186 1.0000\n Li Li3 1.0 0.5031649999999999 0.4483340000000001 0.36986 1.0000\n Li Li4 1.0 0.503717 0.932546 0.374126 1.0000\n Li Li5 1.0 0.49839999999999995 0.062954 0.619161 1.0000\n Li Li6 1.0 0.496102 0.569559 0.6197830000000001 1.0000\n Li Li7 1.0 0.499739 0.692812 0.875429 1.0000\n Li Li8 1.0 0.5014240000000001 0.18159000000000003 0.877436 1.0000\n Li Li9 1.0 0.9969150000000004 0.6278199999999999 0.250115 1.0000\n Mn Mn1 1.0 0.005553999999999996 0.993659 0.002013 1.0000\n Mn Mn2 1.0 0.9966499999999997 0.8761860000000001 0.7499910000000001 1.0000\n Co Co1 1.0 0.9999910000000001 0.498807 0.003133 1.0000\n Co Co2 1.0 0.9991790000000003 0.121482 0.24949600000000002 1.0000\n Co Co3 1.0 0.004807000000000004 0.26086 0.488482 1.0000\n Co Co4 1.0 0.9947740000000002 0.750171 0.493316 1.0000\n Co Co5 1.0 0.0008880000000000406 0.376412 0.748863 1.0000\n O O1 1.0 0.239447 0.141823 0.058685 1.0000\n O O2 1.0 0.2181250000000001 0.672935 0.052639 1.0000\n O O3 1.0 0.234701 0.7940730000000001 0.318019 1.0000\n O O4 1.0 0.2350970000000001 0.271468 0.320842 1.0000\n O O5 1.0 0.22539599999999999 0.40694 0.576577 1.0000\n O O6 1.0 0.21945699999999993 0.9019500000000003 0.5746 1.0000\n O O7 1.0 0.22731899999999997 0.018996000000000016 0.818123 1.0000\n O O8 1.0 0.2084559999999999 0.5465470000000001 0.8154430000000001 1.0000\n O O9 1.0 0.775801 0.46111399999999997 0.17310000000000003 1.0000\n O O10 1.0 0.774422 0.981289 0.174274 1.0000\n O O11 1.0 0.7616059999999999 0.09057 0.43591 1.0000\n O O12 1.0 0.761886 0.5891559999999999 0.44661600000000007 1.0000\n O O13 1.0 0.7646270000000001 0.7274739999999997 0.6938830000000001 1.0000\n O O14 1.0 0.7880060000000001 0.202224 0.689864 1.0000\n O O15 1.0 0.7950720000000001 0.32860500000000004 0.9324030000000001 1.0000\n O O16 1.0 0.7716379999999999 0.860366 0.930461 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16W\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 W1\"\n_cell_length_a 5.113301\n_cell_length_b 5.88116853\n_cell_length_c 10.47427648\n_cell_angle_alpha 74.56119711\n_cell_angle_beta 76.33723168\n_cell_angle_gamma 74.44210164\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.498015 0.8041149999999999 0.135498 1.0000\n Li Li2 1.0 0.49962300000000004 0.3071670000000001 0.13186 1.0000\n Li Li3 1.0 0.5031649999999999 0.4483340000000001 0.36986 1.0000\n Li Li4 1.0 0.503717 0.932546 0.374126 1.0000\n Li Li5 1.0 0.49839999999999995 0.062954 0.619161 1.0000\n Li Li6 1.0 0.496102 0.569559 0.6197830000000001 1.0000\n Li Li7 1.0 0.499739 0.692812 0.875429 1.0000\n Li Li8 1.0 0.5014240000000001 0.18159000000000003 0.877436 1.0000\n Li Li9 1.0 0.9969150000000004 0.6278199999999999 0.250115 1.0000\n Mn Mn1 1.0 0.005553999999999996 0.993659 0.002013 1.0000\n Mn Mn2 1.0 0.9966499999999997 0.8761860000000001 0.7499910000000001 1.0000\n Co Co1 1.0 0.9999910000000001 0.498807 0.003133 1.0000\n Co Co2 1.0 0.9991790000000003 0.121482 0.24949600000000002 1.0000\n Co Co3 1.0 0.004807000000000004 0.26086 0.488482 1.0000\n Co Co4 1.0 0.9947740000000002 0.750171 0.493316 1.0000\n Co Co5 1.0 0.0008880000000000406 0.376412 0.748863 1.0000\n O O1 1.0 0.239447 0.141823 0.058685 1.0000\n O O2 1.0 0.2181250000000001 0.672935 0.052639 1.0000\n O O3 1.0 0.234701 0.7940730000000001 0.318019 1.0000\n O O4 1.0 0.2350970000000001 0.271468 0.320842 1.0000\n O O5 1.0 0.22539599999999999 0.40694 0.576577 1.0000\n O O6 1.0 0.21945699999999993 0.9019500000000003 0.5746 1.0000\n O O7 1.0 0.22731899999999997 0.018996000000000016 0.818123 1.0000\n O O8 1.0 0.2084559999999999 0.5465470000000001 0.8154430000000001 1.0000\n O O9 1.0 0.775801 0.46111399999999997 0.17310000000000003 1.0000\n O O10 1.0 0.774422 0.981289 0.174274 1.0000\n O O11 1.0 0.7616059999999999 0.09057 0.43591 1.0000\n O O12 1.0 0.761886 0.5891559999999999 0.44661600000000007 1.0000\n O O13 1.0 0.7646270000000001 0.7274739999999997 0.6938830000000001 1.0000\n O O14 1.0 0.7880060000000001 0.202224 0.689864 1.0000\n O O15 1.0 0.7950720000000001 0.32860500000000004 0.9324030000000001 1.0000\n O O16 1.0 0.7716379999999999 0.860366 0.930461 1.0000\n W W1 1.0 0.5012275259999999 0.3711156510000001 0.23967400000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d0d1eeb7-670d-4b01-b31d-388f3e7f9c3b", "mp_id": "mp-1205633", "action_prompt": "Insert a Au atom in the line between atoms at indices 0 and 8, and the inserted atom must be 0.79 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs3FeF6\n_chemical_formula_sum \"Cs3 Fe1 F6\"\n_cell_length_a 6.92799531\n_cell_length_b 6.92799531\n_cell_length_c 6.92799531\n_cell_angle_alpha 121.95413026\n_cell_angle_beta 121.95413026\n_cell_angle_gamma 86.64741101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999997 0.24999999999999994 0.4999999999999999 1.0000\n Cs Cs2 1.0 0.2499999999999998 0.7499999999999999 0.4999999999999999 1.0000\n Cs Cs3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 6.0094387424525214e-18 0.288454 0.288454 1.0000\n F F2 1.0 0.0 0.711546 0.711546 1.0000\n F F3 1.0 0.288454 0.0 0.288454 1.0000\n F F4 1.0 0.711546 0.0 0.711546 1.0000\n F F5 1.0 0.203648 0.203648 0.0 1.0000\n F F6 1.0 0.7963519999999998 0.7963519999999997 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs3FeF6Au\n_chemical_formula_sum \"Cs3 Fe1 F6 Au1\"\n_cell_length_a 6.92799531\n_cell_length_b 6.92799531\n_cell_length_c 6.92799531\n_cell_angle_alpha 121.95413026\n_cell_angle_beta 121.95413026\n_cell_angle_gamma 86.64741101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.7499999999999997 0.24999999999999994 0.4999999999999999 1.0000\n Cs Cs2 1.0 0.2499999999999998 0.7499999999999999 0.4999999999999999 1.0000\n Cs Cs3 1.0 0.4999999999999998 0.4999999999999999 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 6.0094387424525214e-18 0.288454 0.288454 1.0000\n F F2 1.0 0.0 0.711546 0.711546 1.0000\n F F3 1.0 0.288454 0.0 0.288454 1.0000\n F F4 1.0 0.711546 0.0 0.711546 1.0000\n F F5 1.0 0.203648 0.203648 0.0 1.0000\n F F6 1.0 0.7963519999999998 0.7963519999999997 0.0 1.0000\n Au Au1 1.0 0.6226999839999997 0.23919998399999998 0.38349999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "acdecf9c-49b7-448b-945a-0962fa78ec35", "mp_id": "mp-1293179", "action_prompt": "Insert a Te atom in the line between atoms at indices 10 and 3, and the inserted atom must be 0.65 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6Ni2O16\n_chemical_formula_sum \"Li8 Co6 Ni2 O16\"\n_cell_length_a 5.82200013\n_cell_length_b 10.23037614\n_cell_length_c 5.86302254\n_cell_angle_alpha 73.58274774\n_cell_angle_beta 60.346499339999994\n_cell_angle_gamma 73.49113656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7524119999999997 0.749398 0.747074 1.0000\n Li Li2 1.0 0.24762400000000004 0.250725 0.252806 1.0000\n Li Li3 1.0 0.245215 0.750779 0.253333 1.0000\n Li Li4 1.0 0.7550939999999998 0.249225 0.746727 1.0000\n Li Li5 1.0 0.25015699999999985 0.7557790000000002 0.746042 1.0000\n Li Li6 1.0 0.7501310000000001 0.244261 0.253542 1.0000\n Li Li7 1.0 0.7513529999999999 0.750643 0.251858 1.0000\n Li Li8 1.0 0.248398 0.249353 0.748273 1.0000\n Co Co1 1.0 0.49995000000000006 0.500042 0.9999229999999999 1.0000\n Co Co2 1.0 1.4000000000021821e-05 5.199999999999734e-05 0.499981 1.0000\n Co Co3 1.0 0.9998149999999999 0.500019 0.499985 1.0000\n Co Co4 1.0 0.500047 5.7000000000001765e-05 0.999975 1.0000\n Co Co5 1.0 0.500028 6.39999999999989e-05 0.500006 1.0000\n Co Co6 1.0 0.999935 0.500029 3.1e-05 1.0000\n Ni Ni1 1.0 0.4997109999999998 0.499707 0.500295 1.0000\n Ni Ni2 1.0 0.00040899999999993275 0.9996990000000001 0.00014 1.0000\n O O1 1.0 0.11997599999999992 0.613532 0.146715 1.0000\n O O2 1.0 0.62849 0.120104 0.626066 1.0000\n O O3 1.0 0.37156799999999995 0.8800280000000001 0.373903 1.0000\n O O4 1.0 0.879916 0.3865279999999999 0.853283 1.0000\n O O5 1.0 0.8739480000000004 0.883706 0.861003 1.0000\n O O6 1.0 0.34797500000000003 0.38985499999999995 0.377247 1.0000\n O O7 1.0 0.11550299999999998 0.610084 0.62173 1.0000\n O O8 1.0 0.619649 0.115844 0.119731 1.0000\n O O9 1.0 0.637483 0.609063 0.11645500000000002 1.0000\n O O10 1.0 0.14410299999999995 0.11391800000000002 0.612998 1.0000\n O O11 1.0 0.855936 0.88612 0.387088 1.0000\n O O12 1.0 0.36231499999999994 0.390926 0.883662 1.0000\n O O13 1.0 0.38056 0.8841780000000001 0.880257 1.0000\n O O14 1.0 0.884353 0.389945 0.378256 1.0000\n O O15 1.0 0.6517920000000001 0.610053 0.622677 1.0000\n O O16 1.0 0.12615199999999996 0.11628100000000001 0.138943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6Ni2O16Te\n_chemical_formula_sum \"Li8 Co6 Ni2 O16 Te1\"\n_cell_length_a 5.82200013\n_cell_length_b 10.23037614\n_cell_length_c 5.86302254\n_cell_angle_alpha 73.58274774\n_cell_angle_beta 60.346499339999994\n_cell_angle_gamma 73.49113656\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7524119999999997 0.749398 0.747074 1.0000\n Li Li2 1.0 0.24762400000000004 0.250725 0.252806 1.0000\n Li Li3 1.0 0.245215 0.750779 0.253333 1.0000\n Li Li4 1.0 0.7550939999999998 0.249225 0.746727 1.0000\n Li Li5 1.0 0.25015699999999985 0.7557790000000002 0.746042 1.0000\n Li Li6 1.0 0.7501310000000001 0.244261 0.253542 1.0000\n Li Li7 1.0 0.7513529999999999 0.750643 0.251858 1.0000\n Li Li8 1.0 0.248398 0.249353 0.748273 1.0000\n Co Co1 1.0 0.49995000000000006 0.500042 0.9999229999999999 1.0000\n Co Co2 1.0 1.4000000000021821e-05 5.199999999999734e-05 0.499981 1.0000\n Co Co3 1.0 0.9998149999999999 0.500019 0.499985 1.0000\n Co Co4 1.0 0.500047 5.7000000000001765e-05 0.999975 1.0000\n Co Co5 1.0 0.500028 6.39999999999989e-05 0.500006 1.0000\n Co Co6 1.0 0.999935 0.500029 3.1e-05 1.0000\n Ni Ni1 1.0 0.4997109999999998 0.499707 0.500295 1.0000\n Ni Ni2 1.0 0.00040899999999993275 0.9996990000000001 0.00014 1.0000\n O O1 1.0 0.11997599999999992 0.613532 0.146715 1.0000\n O O2 1.0 0.62849 0.120104 0.626066 1.0000\n O O3 1.0 0.37156799999999995 0.8800280000000001 0.373903 1.0000\n O O4 1.0 0.879916 0.3865279999999999 0.853283 1.0000\n O O5 1.0 0.8739480000000004 0.883706 0.861003 1.0000\n O O6 1.0 0.34797500000000003 0.38985499999999995 0.377247 1.0000\n O O7 1.0 0.11550299999999998 0.610084 0.62173 1.0000\n O O8 1.0 0.619649 0.115844 0.119731 1.0000\n O O9 1.0 0.637483 0.609063 0.11645500000000002 1.0000\n O O10 1.0 0.14410299999999995 0.11391800000000002 0.612998 1.0000\n O O11 1.0 0.855936 0.88612 0.387088 1.0000\n O O12 1.0 0.36231499999999994 0.390926 0.883662 1.0000\n O O13 1.0 0.38056 0.8841780000000001 0.880257 1.0000\n O O14 1.0 0.884353 0.389945 0.378256 1.0000\n O O15 1.0 0.6517920000000001 0.610053 0.622677 1.0000\n O O16 1.0 0.12615199999999996 0.11628100000000001 0.138943 1.0000\n Te Te1 1.0 0.9459763800000001 0.44484432 0.55426824 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a99d7cba-bc41-4a53-872b-21095d705e91", "mp_id": "mp-1227709", "action_prompt": "Insert a O atom in the line between atoms at indices 22 and 31, and the inserted atom must be 1.18 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi2P6Pb6O24\n_chemical_formula_sum \"Bi2 P6 Pb6 O24\"\n_cell_length_a 9.16329836\n_cell_length_b 9.163298359999999\n_cell_length_c 9.13296043\n_cell_angle_alpha 70.48711050999998\n_cell_angle_beta 70.48711050999998\n_cell_angle_gamma 109.42150899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.501837 0.833685 0.0006789999999999997 1.0000\n Bi Bi2 1.0 0.833685 0.501837 0.500679 1.0000\n P P1 1.0 0.6253230000000001 0.7510570000000001 0.6248979999999997 1.0000\n P P2 1.0 0.8692270000000002 0.2491300000000002 0.8700399999999997 1.0000\n P P3 1.0 0.7510569999999996 0.625323 0.12489799999999995 1.0000\n P P4 1.0 0.2491300000000001 0.869227 0.3700399999999998 1.0000\n P P5 1.0 0.124647 0.381105 0.255158 1.0000\n P P6 1.0 0.381105 0.12464700000000017 0.7551579999999997 1.0000\n Pb Pb1 1.0 0.34890299999999985 0.4948310000000002 0.507422 1.0000\n Pb Pb2 1.0 0.1452960000000001 0.6457270000000002 0.8474159999999996 1.0000\n Pb Pb3 1.0 0.009544000000000042 0.004041000000000011 0.6441349999999999 1.0000\n Pb Pb4 1.0 0.49483099999999997 0.348903 0.007421999999999997 1.0000\n Pb Pb5 1.0 0.645727 0.14529599999999998 0.347416 1.0000\n Pb Pb6 1.0 0.004041 0.009543999999999997 0.144135 1.0000\n O O1 1.0 0.6469999999999999 0.7989970000000002 0.7692589999999997 1.0000\n O O2 1.0 0.06610000000000019 0.40184100000000017 0.7391589999999997 1.0000\n O O3 1.0 0.43259999999999993 0.6849229999999998 0.659136 1.0000\n O O4 1.0 0.8307489999999998 0.08052399999999998 0.847367 1.0000\n O O5 1.0 0.7989969999999998 0.6469999999999999 0.269259 1.0000\n O O6 1.0 0.401841 0.06610000000000005 0.23915899999999993 1.0000\n O O7 1.0 0.684923 0.4326 0.159136 1.0000\n O O8 1.0 0.08052400000000005 0.8307490000000001 0.3473669999999998 1.0000\n O O9 1.0 0.15819099999999992 0.34601299999999996 0.415171 1.0000\n O O10 1.0 0.3636979999999998 0.936321 0.812129 1.0000\n O O11 1.0 0.267012 0.57559 0.091316 1.0000\n O O12 1.0 0.24926899999999996 0.144512 0.68974 1.0000\n O O13 1.0 0.8329989999999999 0.19444 0.064158 1.0000\n O O14 1.0 0.665485 0.593195 0.647717 1.0000\n O O15 1.0 0.747041 0.3216470000000003 0.8279829999999997 1.0000\n O O16 1.0 0.7605389999999999 0.9169620000000002 0.43711599999999995 1.0000\n O O17 1.0 0.1944400000000002 0.8329990000000004 0.5641579999999997 1.0000\n O O18 1.0 0.593195 0.665485 0.147717 1.0000\n O O19 1.0 0.321647 0.747041 0.327983 1.0000\n O O20 1.0 0.9169620000000003 0.7605390000000001 0.9371159999999996 1.0000\n O O21 1.0 0.346013 0.15819100000000008 0.9151709999999997 1.0000\n O O22 1.0 0.936321 0.3636980000000001 0.3121289999999998 1.0000\n O O23 1.0 0.5755900000000003 0.2670120000000002 0.5913159999999996 1.0000\n O O24 1.0 0.14451199999999997 0.24926900000000005 0.18973999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi2P6Pb6O25\n_chemical_formula_sum \"Bi2 P6 Pb6 O25\"\n_cell_length_a 9.16329836\n_cell_length_b 9.163298359999999\n_cell_length_c 9.13296043\n_cell_angle_alpha 70.48711050999998\n_cell_angle_beta 70.48711050999998\n_cell_angle_gamma 109.42150899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.501837 0.833685 0.0006789999999999997 1.0000\n Bi Bi2 1.0 0.833685 0.501837 0.500679 1.0000\n P P1 1.0 0.6253230000000001 0.7510570000000001 0.6248979999999997 1.0000\n P P2 1.0 0.8692270000000002 0.2491300000000002 0.8700399999999997 1.0000\n P P3 1.0 0.7510569999999996 0.625323 0.12489799999999995 1.0000\n P P4 1.0 0.2491300000000001 0.869227 0.3700399999999998 1.0000\n P P5 1.0 0.124647 0.381105 0.255158 1.0000\n P P6 1.0 0.381105 0.12464700000000017 0.7551579999999997 1.0000\n Pb Pb1 1.0 0.34890299999999985 0.4948310000000002 0.507422 1.0000\n Pb Pb2 1.0 0.1452960000000001 0.6457270000000002 0.8474159999999996 1.0000\n Pb Pb3 1.0 0.009544000000000042 0.004041000000000011 0.6441349999999999 1.0000\n Pb Pb4 1.0 0.49483099999999997 0.348903 0.007421999999999997 1.0000\n Pb Pb5 1.0 0.645727 0.14529599999999998 0.347416 1.0000\n Pb Pb6 1.0 0.004041 0.009543999999999997 0.144135 1.0000\n O O1 1.0 0.6469999999999999 0.7989970000000002 0.7692589999999997 1.0000\n O O2 1.0 0.06610000000000019 0.40184100000000017 0.7391589999999997 1.0000\n O O3 1.0 0.43259999999999993 0.6849229999999998 0.659136 1.0000\n O O4 1.0 0.8307489999999998 0.08052399999999998 0.847367 1.0000\n O O5 1.0 0.7989969999999998 0.6469999999999999 0.269259 1.0000\n O O6 1.0 0.401841 0.06610000000000005 0.23915899999999993 1.0000\n O O7 1.0 0.684923 0.4326 0.159136 1.0000\n O O8 1.0 0.08052400000000005 0.8307490000000001 0.3473669999999998 1.0000\n O O9 1.0 0.15819099999999992 0.34601299999999996 0.415171 1.0000\n O O10 1.0 0.3636979999999998 0.936321 0.812129 1.0000\n O O11 1.0 0.267012 0.57559 0.091316 1.0000\n O O12 1.0 0.24926899999999996 0.144512 0.68974 1.0000\n O O13 1.0 0.8329989999999999 0.19444 0.064158 1.0000\n O O14 1.0 0.665485 0.593195 0.647717 1.0000\n O O15 1.0 0.747041 0.3216470000000003 0.8279829999999997 1.0000\n O O16 1.0 0.7605389999999999 0.9169620000000002 0.43711599999999995 1.0000\n O O17 1.0 0.1944400000000002 0.8329990000000004 0.5641579999999997 1.0000\n O O18 1.0 0.593195 0.665485 0.147717 1.0000\n O O19 1.0 0.321647 0.747041 0.327983 1.0000\n O O20 1.0 0.9169620000000003 0.7605390000000001 0.9371159999999996 1.0000\n O O21 1.0 0.346013 0.15819100000000008 0.9151709999999997 1.0000\n O O22 1.0 0.936321 0.3636980000000001 0.3121289999999998 1.0000\n O O23 1.0 0.5755900000000003 0.2670120000000002 0.5913159999999996 1.0000\n O O24 1.0 0.14451199999999997 0.24926900000000005 0.18973999999999996 1.0000\n O O25 1.0 0.3104424 0.4578282 0.32156209999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68771f3a-d2e7-4a26-bab3-6ad7473b7125", "mp_id": "mp-1520366", "action_prompt": "Insert a Nd atom in the line between atoms at indices 19 and 2, and the inserted atom must be 3.60 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Nb2Sb2O12\n_chemical_formula_sum \"Ba2 Sr2 Nb2 Sb2 O12\"\n_cell_length_a 6.0076562\n_cell_length_b 5.99054509\n_cell_length_c 8.48561242\n_cell_angle_alpha 90.31490431\n_cell_angle_beta 89.74584367999998\n_cell_angle_gamma 89.69836943000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.99627702 0.01984296 0.25039115 1.0000\n Ba Ba2 1.0 0.0037229800000000003 0.9801570399999999 0.74960885 1.0000\n Sr Sr1 1.0 0.50283361 0.52586472 0.25139861 1.0000\n Sr Sr2 1.0 0.4971663900000002 0.47413527999999994 0.74860139 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Nb Nb2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb2 1.0 5.775042439934587e-19 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.20388505000000007 0.23536229 0.9650640999999999 1.0000\n O O2 1.0 0.30468063 0.7275042 0.53698013 1.0000\n O O3 1.0 0.7961149500000002 0.76463771 0.0349359 1.0000\n O O4 1.0 0.6953193700000002 0.2724958 0.46301987 1.0000\n O O5 1.0 0.26709678 0.6995892799999999 0.95959786 1.0000\n O O6 1.0 0.23780472 0.2073487 0.53117848 1.0000\n O O7 1.0 0.7329032200000002 0.30041071999999996 0.04040214 1.0000\n O O8 1.0 0.7621952800000003 0.7926513 0.46882152 1.0000\n O O9 1.0 0.44166471 0.97635795 0.26591169 1.0000\n O O10 1.0 0.07844324 0.49520853 0.23319633 1.0000\n O O11 1.0 0.55833529 0.023642049999999998 0.73408831 1.0000\n O O12 1.0 0.9215567600000002 0.50479147 0.76680367 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Nb2Sb2O12Nd\n_chemical_formula_sum \"Ba2 Sr2 Nb2 Sb2 O12 Nd1\"\n_cell_length_a 6.0076562\n_cell_length_b 5.99054509\n_cell_length_c 8.48561242\n_cell_angle_alpha 90.31490431\n_cell_angle_beta 89.74584367999998\n_cell_angle_gamma 89.69836943000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.99627702 0.01984296 0.25039115 1.0000\n Ba Ba2 1.0 0.0037229800000000003 0.9801570399999999 0.74960885 1.0000\n Sr Sr1 1.0 0.50283361 0.52586472 0.25139861 1.0000\n Sr Sr2 1.0 0.4971663900000002 0.47413527999999994 0.74860139 1.0000\n Nb Nb1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Nb Nb2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Sb Sb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Sb Sb2 1.0 5.775042439934587e-19 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.20388505000000007 0.23536229 0.9650640999999999 1.0000\n O O2 1.0 0.30468063 0.7275042 0.53698013 1.0000\n O O3 1.0 0.7961149500000002 0.76463771 0.0349359 1.0000\n O O4 1.0 0.6953193700000002 0.2724958 0.46301987 1.0000\n O O5 1.0 0.26709678 0.6995892799999999 0.95959786 1.0000\n O O6 1.0 0.23780472 0.2073487 0.53117848 1.0000\n O O7 1.0 0.7329032200000002 0.30041071999999996 0.04040214 1.0000\n O O8 1.0 0.7621952800000003 0.7926513 0.46882152 1.0000\n O O9 1.0 0.44166471 0.97635795 0.26591169 1.0000\n O O10 1.0 0.07844324 0.49520853 0.23319633 1.0000\n O O11 1.0 0.55833529 0.023642049999999998 0.73408831 1.0000\n O O12 1.0 0.9215567600000002 0.50479147 0.76680367 1.0000\n Nd Nd1 1.0 0.6238446003500002 0.5197745507499999 0.4003506723400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83ef6b9e-a042-4e70-87ac-8584fe82920c", "mp_id": "mp-1199158", "action_prompt": "Insert a Sb atom in the line between atoms at indices 15 and 19, and the inserted atom must be 4.38 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm22Sn20\n_chemical_formula_sum \"Tm22 Sn20\"\n_cell_length_a 11.45480707\n_cell_length_b 11.45479935\n_cell_length_c 11.668714679999999\n_cell_angle_alpha 119.39541026\n_cell_angle_beta 119.39545657000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.93690682 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm2 1.0 0.44059426999999995 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm3 1.0 0.18875162999999995 0.4405969899999999 0.3775022599999998 1.0000\n Tm Tm4 1.0 0.18875162999999995 0.93690527 0.3775022599999998 1.0000\n Tm Tm5 1.0 0.06309417999999996 0.81124895 0.6224989099999999 1.0000\n Tm Tm6 1.0 0.55940473 0.81124895 0.6224989099999999 1.0000\n Tm Tm7 1.0 0.81124937 0.55940201 0.6224977399999999 1.0000\n Tm Tm8 1.0 0.81124937 0.06309572999999993 0.6224977399999999 1.0000\n Tm Tm9 1.0 0.82578064 0.17422079 0.0 1.0000\n Tm Tm10 1.0 0.17421936 0.8257802100000002 0.0 1.0000\n Tm Tm11 1.0 0.17421936 0.17422079 1.0000000000000002e-06 1.0000\n Tm Tm12 1.0 0.82578064 0.8257802100000002 0.0 1.0000\n Tm Tm13 1.0 0.33490341999999984 0.33490341999999995 0.6698068399999997 1.0000\n Tm Tm14 1.0 0.66509658 0.66509658 0.33019216 1.0000\n Tm Tm15 1.0 0.06748619999999984 0.39837086000000005 0.7967417199999997 1.0000\n Tm Tm16 1.0 0.72925553 0.39837086000000005 0.79674072 1.0000\n Tm Tm17 1.0 0.3983705 0.7292574000000001 0.79674101 1.0000\n Tm Tm18 1.0 0.3983705 0.06748461000000013 0.79674101 1.0000\n Tm Tm19 1.0 0.9325148000000001 0.60162914 0.20325827999999999 1.0000\n Tm Tm20 1.0 0.27074347 0.60162914 0.20325827999999999 1.0000\n Tm Tm21 1.0 0.6016295 0.2707426 0.20325898999999994 1.0000\n Tm Tm22 1.0 0.6016295 0.93251539 0.20325799 1.0000\n Sn Sn1 1.0 0.0 0.35443655000000013 0.0 1.0000\n Sn Sn2 1.0 0.0 0.64556345 0.0 1.0000\n Sn Sn3 1.0 0.35443934000000005 0.0 0.0 1.0000\n Sn Sn4 1.0 0.64556066 0.0 0.0 1.0000\n Sn Sn5 1.0 0.11554975 0.11554975 0.2311005 1.0000\n Sn Sn6 1.0 0.88445025 0.8844502500000002 0.7689005 1.0000\n Sn Sn7 1.0 0.62935354 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn8 1.0 0.37064646 0.6293517700000001 0.9999989999999999 1.0000\n Sn Sn9 1.0 0.37064646 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn10 1.0 0.6293525399999998 0.6293507699999998 0.9999989999999999 1.0000\n Sn Sn11 1.0 0.75000058 0.25000058 0.50000117 1.0000\n Sn Sn12 1.0 0.24999942 0.74999942 0.49999882999999995 1.0000\n Sn Sn13 1.0 0.11866824 0.52944317 0.64811099 1.0000\n Sn Sn14 1.0 0.52944375 0.11866782000000009 0.64811099 1.0000\n Sn Sn15 1.0 0.5294437499999999 0.5294441699999999 0.6481119899999999 1.0000\n Sn Sn16 1.0 0.11866824 0.11866782000000009 0.64811099 1.0000\n Sn Sn17 1.0 0.8813327599999998 0.47055583 0.3518880099999998 1.0000\n Sn Sn18 1.0 0.47055525 0.8813331800000002 0.35188901 1.0000\n Sn Sn19 1.0 0.47055525 0.47055583000000006 0.35188901 1.0000\n Sn Sn20 1.0 0.8813327599999998 0.8813331800000002 0.3518880099999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm22Sn20Sb\n_chemical_formula_sum \"Tm22 Sn20 Sb1\"\n_cell_length_a 11.45480707\n_cell_length_b 11.45479935\n_cell_length_c 11.668714679999999\n_cell_angle_alpha 119.39541026\n_cell_angle_beta 119.39545657000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.93690682 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm2 1.0 0.44059426999999995 0.18875104999999995 0.3775020899999999 1.0000\n Tm Tm3 1.0 0.18875162999999995 0.4405969899999999 0.3775022599999998 1.0000\n Tm Tm4 1.0 0.18875162999999995 0.93690527 0.3775022599999998 1.0000\n Tm Tm5 1.0 0.06309417999999996 0.81124895 0.6224989099999999 1.0000\n Tm Tm6 1.0 0.55940473 0.81124895 0.6224989099999999 1.0000\n Tm Tm7 1.0 0.81124937 0.55940201 0.6224977399999999 1.0000\n Tm Tm8 1.0 0.81124937 0.06309572999999993 0.6224977399999999 1.0000\n Tm Tm9 1.0 0.82578064 0.17422079 0.0 1.0000\n Tm Tm10 1.0 0.17421936 0.8257802100000002 0.0 1.0000\n Tm Tm11 1.0 0.17421936 0.17422079 1.0000000000000002e-06 1.0000\n Tm Tm12 1.0 0.82578064 0.8257802100000002 0.0 1.0000\n Tm Tm13 1.0 0.33490341999999984 0.33490341999999995 0.6698068399999997 1.0000\n Tm Tm14 1.0 0.66509658 0.66509658 0.33019216 1.0000\n Tm Tm15 1.0 0.06748619999999984 0.39837086000000005 0.7967417199999997 1.0000\n Tm Tm16 1.0 0.72925553 0.39837086000000005 0.79674072 1.0000\n Tm Tm17 1.0 0.3983705 0.7292574000000001 0.79674101 1.0000\n Tm Tm18 1.0 0.3983705 0.06748461000000013 0.79674101 1.0000\n Tm Tm19 1.0 0.9325148000000001 0.60162914 0.20325827999999999 1.0000\n Tm Tm20 1.0 0.27074347 0.60162914 0.20325827999999999 1.0000\n Tm Tm21 1.0 0.6016295 0.2707426 0.20325898999999994 1.0000\n Tm Tm22 1.0 0.6016295 0.93251539 0.20325799 1.0000\n Sn Sn1 1.0 0.0 0.35443655000000013 0.0 1.0000\n Sn Sn2 1.0 0.0 0.64556345 0.0 1.0000\n Sn Sn3 1.0 0.35443934000000005 0.0 0.0 1.0000\n Sn Sn4 1.0 0.64556066 0.0 0.0 1.0000\n Sn Sn5 1.0 0.11554975 0.11554975 0.2311005 1.0000\n Sn Sn6 1.0 0.88445025 0.8844502500000002 0.7689005 1.0000\n Sn Sn7 1.0 0.62935354 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn8 1.0 0.37064646 0.6293517700000001 0.9999989999999999 1.0000\n Sn Sn9 1.0 0.37064646 0.37064822999999986 0.9999989999999999 1.0000\n Sn Sn10 1.0 0.6293525399999998 0.6293507699999998 0.9999989999999999 1.0000\n Sn Sn11 1.0 0.75000058 0.25000058 0.50000117 1.0000\n Sn Sn12 1.0 0.24999942 0.74999942 0.49999882999999995 1.0000\n Sn Sn13 1.0 0.11866824 0.52944317 0.64811099 1.0000\n Sn Sn14 1.0 0.52944375 0.11866782000000009 0.64811099 1.0000\n Sn Sn15 1.0 0.5294437499999999 0.5294441699999999 0.6481119899999999 1.0000\n Sn Sn16 1.0 0.11866824 0.11866782000000009 0.64811099 1.0000\n Sn Sn17 1.0 0.8813327599999998 0.47055583 0.3518880099999998 1.0000\n Sn Sn18 1.0 0.47055525 0.8813331800000002 0.35188901 1.0000\n Sn Sn19 1.0 0.47055525 0.47055583000000006 0.35188901 1.0000\n Sn Sn20 1.0 0.8813327599999998 0.8813331800000002 0.3518880099999998 1.0000\n Sb Sb1 1.0 0.4724887763999999 0.5121954968000001 0.4643905535999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ec7d9680-5ff5-429d-b557-aee32331badf", "mp_id": "mp-3380", "action_prompt": "Insert a N atom in the line between atoms at indices 5 and 1, and the inserted atom must be 4.98 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Rh4C8\n_chemical_formula_sum \"La4 Rh4 C8\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Rh4C8N\n_chemical_formula_sum \"La4 Rh4 C8 N1\"\n_cell_length_a 3.991291\n_cell_length_b 3.991291\n_cell_length_c 15.419415\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.851593 0.8509910000000004 0.37575200000000003 1.0000\n La La2 1.0 0.149009 0.851593 0.625752 1.0000\n La La3 1.0 0.8509910000000004 0.148407 0.125752 1.0000\n La La4 1.0 0.148407 0.149009 0.875752 1.0000\n Rh Rh1 1.0 0.659088 0.647156 0.969494 1.0000\n Rh Rh2 1.0 0.352844 0.659088 0.219494 1.0000\n Rh Rh3 1.0 0.647156 0.340912 0.719494 1.0000\n Rh Rh4 1.0 0.340912 0.352844 0.469494 1.0000\n C C1 1.0 0.649417 0.334293 0.584968 1.0000\n C C2 1.0 0.665707 0.649417 0.834968 1.0000\n C C3 1.0 0.334293 0.350583 0.334968 1.0000\n C C4 1.0 0.350583 0.665707 0.084968 1.0000\n C C5 1.0 0.846527 0.346197 0.513486 1.0000\n C C6 1.0 0.653803 0.846527 0.763486 1.0000\n C C7 1.0 0.346197 0.153473 0.263486 1.0000\n C C8 1.0 0.153473 0.653803 0.013486 1.0000\n N N1 1.0 0.19344503 0.80962691 0.5371877559999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bb062ce1-9bcf-4183-8c44-a2c4ae689a55", "mp_id": "mp-704542", "action_prompt": "Insert a Se atom in the line between atoms at indices 34 and 91, and the inserted atom must be 6.44 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4W8C40Br8O40\n_chemical_formula_sum \"Ge4 W8 C40 Br8 O40\"\n_cell_length_a 13.319129\n_cell_length_b 9.666631\n_cell_length_c 15.43103654\n_cell_angle_alpha 87.6518179\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.22841 0.0017610000000000008 0.231195 1.0000\n Ge Ge2 1.0 0.72841 0.498239 0.268805 1.0000\n Ge Ge3 1.0 0.27159 0.501761 0.731195 1.0000\n Ge Ge4 1.0 0.7715900000000002 0.9982390000000001 0.768805 1.0000\n W W1 1.0 0.31293200000000015 0.298234 0.848372 1.0000\n W W2 1.0 0.187068 0.798234 0.348372 1.0000\n W W3 1.0 0.7028420000000001 0.8830200000000001 0.626785 1.0000\n W W4 1.0 0.297158 0.11698000000000001 0.3732150000000002 1.0000\n W W5 1.0 0.797158 0.3830200000000001 0.126785 1.0000\n W W6 1.0 0.812932 0.201766 0.651628 1.0000\n W W7 1.0 0.202842 0.6169800000000001 0.873215 1.0000\n W W8 1.0 0.6870680000000001 0.701766 0.1516280000000001 1.0000\n C C1 1.0 0.142796 0.774883 0.9407400000000001 1.0000\n C C2 1.0 0.857204 0.22511700000000004 0.05926 1.0000\n C C3 1.0 0.17708200000000004 0.723377 0.224646 1.0000\n C C4 1.0 0.139544 0.601924 0.379509 1.0000\n C C5 1.0 0.729817 0.720467 0.716457 1.0000\n C C6 1.0 0.173028 0.824136 0.482951 1.0000\n C C7 1.0 0.852663 0.506299 0.022656 1.0000\n C C8 1.0 0.434929 0.07732900000000001 0.315441 1.0000\n C C9 1.0 0.6473370000000003 0.0062989999999999964 0.522656 1.0000\n C C10 1.0 0.270183 0.279533 0.283543 1.0000\n C C11 1.0 0.229817 0.779533 0.783543 1.0000\n C C12 1.0 0.6427960000000004 0.725117 0.55926 1.0000\n C C13 1.0 0.039907 0.870722 0.33891 1.0000\n C C14 1.0 0.8604560000000001 0.39807599999999993 0.620491 1.0000\n C C15 1.0 0.8269720000000002 0.17586399999999996 0.517049 1.0000\n C C16 1.0 0.343225 0.648482 0.929797 1.0000\n C C17 1.0 0.322918 0.22337700000000002 0.7246460000000001 1.0000\n C C18 1.0 0.539907 0.629278 0.16109 1.0000\n C C19 1.0 0.565071 0.922671 0.684559 1.0000\n C C20 1.0 0.8432250000000001 0.851518 0.570203 1.0000\n C C21 1.0 0.460093 0.37072200000000005 0.83891 1.0000\n C C22 1.0 0.9600930000000003 0.129278 0.66109 1.0000\n C C23 1.0 0.677082 0.7766230000000002 0.275354 1.0000\n C C24 1.0 0.16327 0.236608 0.85715 1.0000\n C C25 1.0 0.673028 0.675864 0.017049000000000005 1.0000\n C C26 1.0 0.326972 0.32413600000000004 0.9829510000000001 1.0000\n C C27 1.0 0.33673 0.736608 0.35715 1.0000\n C C28 1.0 0.9349290000000001 0.4226710000000001 0.18455900000000008 1.0000\n C C29 1.0 0.8229180000000004 0.276623 0.775354 1.0000\n C C30 1.0 0.15677500000000005 0.14848200000000003 0.429797 1.0000\n C C31 1.0 0.065071 0.577329 0.815441 1.0000\n C C32 1.0 0.360456 0.10192400000000001 0.879509 1.0000\n C C33 1.0 0.357204 0.274883 0.44074 1.0000\n C C34 1.0 0.352663 0.9937010000000001 0.477344 1.0000\n C C35 1.0 0.83673 0.763392 0.14285 1.0000\n C C36 1.0 0.7701830000000002 0.220467 0.216457 1.0000\n C C37 1.0 0.656775 0.351518 0.070203 1.0000\n C C38 1.0 0.6632700000000002 0.263392 0.64285 1.0000\n C C39 1.0 0.639544 0.898076 0.120491 1.0000\n C C40 1.0 0.147337 0.49370100000000006 0.977344 1.0000\n Br Br1 1.0 0.15704300000000004 0.45850700000000005 0.619555 1.0000\n Br Br2 1.0 0.342957 0.958507 0.119555 1.0000\n Br Br3 1.0 0.5941630000000001 0.401075 0.346993 1.0000\n Br Br4 1.0 0.094163 0.098925 0.153007 1.0000\n Br Br5 1.0 0.405837 0.598925 0.653007 1.0000\n Br Br6 1.0 0.657043 0.041493 0.880445 1.0000\n Br Br7 1.0 0.9058370000000001 0.901075 0.8469930000000001 1.0000\n Br Br8 1.0 0.8429570000000001 0.541493 0.38044500000000003 1.0000\n O O1 1.0 0.668569 0.828174 0.341626 1.0000\n O O2 1.0 0.3421770000000001 0.33233 0.056411000000000024 1.0000\n O O3 1.0 0.080129 0.201266 0.8616270000000004 1.0000\n O O4 1.0 0.512214 0.055027 0.284512 1.0000\n O O5 1.0 0.890655 0.133828 0.022311 1.0000\n O O6 1.0 0.8314310000000004 0.328174 0.841626 1.0000\n O O7 1.0 0.042285000000000024 0.09030899999999999 0.665577 1.0000\n O O8 1.0 0.4577150000000001 0.590309 0.165577 1.0000\n O O9 1.0 0.33143100000000014 0.17182600000000006 0.6583740000000002 1.0000\n O O10 1.0 0.390655 0.366172 0.477689 1.0000\n O O11 1.0 0.919871 0.7987340000000003 0.138373 1.0000\n O O12 1.0 0.893375 0.566526 0.966423 1.0000\n O O13 1.0 0.41987100000000005 0.701266 0.361627 1.0000\n O O14 1.0 0.4877860000000001 0.944973 0.715488 1.0000\n O O15 1.0 0.11377300000000003 0.48934800000000006 0.396362 1.0000\n O O16 1.0 0.012214000000000004 0.44497300000000006 0.215488 1.0000\n O O17 1.0 0.15782300000000002 0.83233 0.556411 1.0000\n O O18 1.0 0.6093450000000004 0.6338280000000001 0.522311 1.0000\n O O19 1.0 0.07915800000000002 0.16755900000000007 0.461284 1.0000\n O O20 1.0 0.106625 0.4334740000000001 0.033577 1.0000\n O O21 1.0 0.579158 0.332441 0.038716 1.0000\n O O22 1.0 0.393375 0.933474 0.533577 1.0000\n O O23 1.0 0.258196 0.3778 0.238984 1.0000\n O O24 1.0 0.6066250000000001 0.06652599999999999 0.466423 1.0000\n O O25 1.0 0.580129 0.298734 0.638373 1.0000\n O O26 1.0 0.987786 0.555027 0.784512 1.0000\n O O27 1.0 0.9577150000000003 0.909691 0.334423 1.0000\n O O28 1.0 0.613773 0.010651999999999998 0.103638 1.0000\n O O29 1.0 0.38622700000000015 0.989348 0.896362 1.0000\n O O30 1.0 0.657823 0.66767 0.943589 1.0000\n O O31 1.0 0.741804 0.6222 0.761016 1.0000\n O O32 1.0 0.420842 0.667559 0.961284 1.0000\n O O33 1.0 0.542285 0.4096910000000001 0.834423 1.0000\n O O34 1.0 0.920842 0.832441 0.538716 1.0000\n O O35 1.0 0.24180400000000007 0.8778000000000001 0.738984 1.0000\n O O36 1.0 0.8421770000000003 0.16766999999999999 0.443589 1.0000\n O O37 1.0 0.168569 0.6718260000000001 0.158374 1.0000\n O O38 1.0 0.8862270000000003 0.510652 0.603638 1.0000\n O O39 1.0 0.109345 0.8661720000000002 0.977689 1.0000\n O O40 1.0 0.7581960000000002 0.1222 0.26101600000000014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4W8C40Br8O40Se\n_chemical_formula_sum \"Ge4 W8 C40 Br8 O40 Se1\"\n_cell_length_a 13.319129\n_cell_length_b 9.666631\n_cell_length_c 15.43103654\n_cell_angle_alpha 87.6518179\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.22841 0.0017610000000000008 0.231195 1.0000\n Ge Ge2 1.0 0.72841 0.498239 0.268805 1.0000\n Ge Ge3 1.0 0.27159 0.501761 0.731195 1.0000\n Ge Ge4 1.0 0.7715900000000002 0.9982390000000001 0.768805 1.0000\n W W1 1.0 0.31293200000000015 0.298234 0.848372 1.0000\n W W2 1.0 0.187068 0.798234 0.348372 1.0000\n W W3 1.0 0.7028420000000001 0.8830200000000001 0.626785 1.0000\n W W4 1.0 0.297158 0.11698000000000001 0.3732150000000002 1.0000\n W W5 1.0 0.797158 0.3830200000000001 0.126785 1.0000\n W W6 1.0 0.812932 0.201766 0.651628 1.0000\n W W7 1.0 0.202842 0.6169800000000001 0.873215 1.0000\n W W8 1.0 0.6870680000000001 0.701766 0.1516280000000001 1.0000\n C C1 1.0 0.142796 0.774883 0.9407400000000001 1.0000\n C C2 1.0 0.857204 0.22511700000000004 0.05926 1.0000\n C C3 1.0 0.17708200000000004 0.723377 0.224646 1.0000\n C C4 1.0 0.139544 0.601924 0.379509 1.0000\n C C5 1.0 0.729817 0.720467 0.716457 1.0000\n C C6 1.0 0.173028 0.824136 0.482951 1.0000\n C C7 1.0 0.852663 0.506299 0.022656 1.0000\n C C8 1.0 0.434929 0.07732900000000001 0.315441 1.0000\n C C9 1.0 0.6473370000000003 0.0062989999999999964 0.522656 1.0000\n C C10 1.0 0.270183 0.279533 0.283543 1.0000\n C C11 1.0 0.229817 0.779533 0.783543 1.0000\n C C12 1.0 0.6427960000000004 0.725117 0.55926 1.0000\n C C13 1.0 0.039907 0.870722 0.33891 1.0000\n C C14 1.0 0.8604560000000001 0.39807599999999993 0.620491 1.0000\n C C15 1.0 0.8269720000000002 0.17586399999999996 0.517049 1.0000\n C C16 1.0 0.343225 0.648482 0.929797 1.0000\n C C17 1.0 0.322918 0.22337700000000002 0.7246460000000001 1.0000\n C C18 1.0 0.539907 0.629278 0.16109 1.0000\n C C19 1.0 0.565071 0.922671 0.684559 1.0000\n C C20 1.0 0.8432250000000001 0.851518 0.570203 1.0000\n C C21 1.0 0.460093 0.37072200000000005 0.83891 1.0000\n C C22 1.0 0.9600930000000003 0.129278 0.66109 1.0000\n C C23 1.0 0.677082 0.7766230000000002 0.275354 1.0000\n C C24 1.0 0.16327 0.236608 0.85715 1.0000\n C C25 1.0 0.673028 0.675864 0.017049000000000005 1.0000\n C C26 1.0 0.326972 0.32413600000000004 0.9829510000000001 1.0000\n C C27 1.0 0.33673 0.736608 0.35715 1.0000\n C C28 1.0 0.9349290000000001 0.4226710000000001 0.18455900000000008 1.0000\n C C29 1.0 0.8229180000000004 0.276623 0.775354 1.0000\n C C30 1.0 0.15677500000000005 0.14848200000000003 0.429797 1.0000\n C C31 1.0 0.065071 0.577329 0.815441 1.0000\n C C32 1.0 0.360456 0.10192400000000001 0.879509 1.0000\n C C33 1.0 0.357204 0.274883 0.44074 1.0000\n C C34 1.0 0.352663 0.9937010000000001 0.477344 1.0000\n C C35 1.0 0.83673 0.763392 0.14285 1.0000\n C C36 1.0 0.7701830000000002 0.220467 0.216457 1.0000\n C C37 1.0 0.656775 0.351518 0.070203 1.0000\n C C38 1.0 0.6632700000000002 0.263392 0.64285 1.0000\n C C39 1.0 0.639544 0.898076 0.120491 1.0000\n C C40 1.0 0.147337 0.49370100000000006 0.977344 1.0000\n Br Br1 1.0 0.15704300000000004 0.45850700000000005 0.619555 1.0000\n Br Br2 1.0 0.342957 0.958507 0.119555 1.0000\n Br Br3 1.0 0.5941630000000001 0.401075 0.346993 1.0000\n Br Br4 1.0 0.094163 0.098925 0.153007 1.0000\n Br Br5 1.0 0.405837 0.598925 0.653007 1.0000\n Br Br6 1.0 0.657043 0.041493 0.880445 1.0000\n Br Br7 1.0 0.9058370000000001 0.901075 0.8469930000000001 1.0000\n Br Br8 1.0 0.8429570000000001 0.541493 0.38044500000000003 1.0000\n O O1 1.0 0.668569 0.828174 0.341626 1.0000\n O O2 1.0 0.3421770000000001 0.33233 0.056411000000000024 1.0000\n O O3 1.0 0.080129 0.201266 0.8616270000000004 1.0000\n O O4 1.0 0.512214 0.055027 0.284512 1.0000\n O O5 1.0 0.890655 0.133828 0.022311 1.0000\n O O6 1.0 0.8314310000000004 0.328174 0.841626 1.0000\n O O7 1.0 0.042285000000000024 0.09030899999999999 0.665577 1.0000\n O O8 1.0 0.4577150000000001 0.590309 0.165577 1.0000\n O O9 1.0 0.33143100000000014 0.17182600000000006 0.6583740000000002 1.0000\n O O10 1.0 0.390655 0.366172 0.477689 1.0000\n O O11 1.0 0.919871 0.7987340000000003 0.138373 1.0000\n O O12 1.0 0.893375 0.566526 0.966423 1.0000\n O O13 1.0 0.41987100000000005 0.701266 0.361627 1.0000\n O O14 1.0 0.4877860000000001 0.944973 0.715488 1.0000\n O O15 1.0 0.11377300000000003 0.48934800000000006 0.396362 1.0000\n O O16 1.0 0.012214000000000004 0.44497300000000006 0.215488 1.0000\n O O17 1.0 0.15782300000000002 0.83233 0.556411 1.0000\n O O18 1.0 0.6093450000000004 0.6338280000000001 0.522311 1.0000\n O O19 1.0 0.07915800000000002 0.16755900000000007 0.461284 1.0000\n O O20 1.0 0.106625 0.4334740000000001 0.033577 1.0000\n O O21 1.0 0.579158 0.332441 0.038716 1.0000\n O O22 1.0 0.393375 0.933474 0.533577 1.0000\n O O23 1.0 0.258196 0.3778 0.238984 1.0000\n O O24 1.0 0.6066250000000001 0.06652599999999999 0.466423 1.0000\n O O25 1.0 0.580129 0.298734 0.638373 1.0000\n O O26 1.0 0.987786 0.555027 0.784512 1.0000\n O O27 1.0 0.9577150000000003 0.909691 0.334423 1.0000\n O O28 1.0 0.613773 0.010651999999999998 0.103638 1.0000\n O O29 1.0 0.38622700000000015 0.989348 0.896362 1.0000\n O O30 1.0 0.657823 0.66767 0.943589 1.0000\n O O31 1.0 0.741804 0.6222 0.761016 1.0000\n O O32 1.0 0.420842 0.667559 0.961284 1.0000\n O O33 1.0 0.542285 0.4096910000000001 0.834423 1.0000\n O O34 1.0 0.920842 0.832441 0.538716 1.0000\n O O35 1.0 0.24180400000000007 0.8778000000000001 0.738984 1.0000\n O O36 1.0 0.8421770000000003 0.16766999999999999 0.443589 1.0000\n O O37 1.0 0.168569 0.6718260000000001 0.158374 1.0000\n O O38 1.0 0.8862270000000003 0.510652 0.603638 1.0000\n O O39 1.0 0.109345 0.8661720000000002 0.977689 1.0000\n O O40 1.0 0.7581960000000002 0.1222 0.26101600000000014 1.0000\n Se Se1 1.0 0.52871904 0.7134749440000002 0.67250747 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42dd4024-804c-4698-bfc8-fa9df930f450", "mp_id": "mp-1201283", "action_prompt": "Insert a B atom in the line between atoms at indices 20 and 17, and the inserted atom must be 3.51 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Re4C4N4Cl12O8\n_chemical_formula_sum \"Re4 C4 N4 Cl12 O8\"\n_cell_length_a 9.34169111\n_cell_length_b 9.34169111\n_cell_length_c 17.2596905\n_cell_angle_alpha 68.30552362\n_cell_angle_beta 68.30552362\n_cell_angle_gamma 53.79756123999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.4293820000000001 0.4797370000000002 0.7160669999999997 1.0000\n Re Re2 1.0 0.520263 0.570618 0.783933 1.0000\n Re Re3 1.0 0.5706180000000001 0.520263 0.2839329999999998 1.0000\n Re Re4 1.0 0.4797369999999999 0.42938200000000004 0.21606699999999993 1.0000\n C C1 1.0 0.22515399999999994 0.092898 0.590825 1.0000\n C C2 1.0 0.9071020000000001 0.774846 0.9091749999999996 1.0000\n C C3 1.0 0.7748460000000001 0.9071020000000001 0.40917499999999984 1.0000\n C C4 1.0 0.09289800000000001 0.22515400000000002 0.09082499999999996 1.0000\n N N1 1.0 0.6282049999999998 0.10066400000000003 0.615935 1.0000\n N N2 1.0 0.8993360000000001 0.37179500000000015 0.8840649999999997 1.0000\n N N3 1.0 0.37179500000000004 0.899336 0.3840649999999998 1.0000\n N N4 1.0 0.10066399999999992 0.6282050000000001 0.11593499999999995 1.0000\n Cl Cl1 1.0 0.6161899999999998 0.47017600000000004 0.586775 1.0000\n Cl Cl2 1.0 0.5298239999999997 0.38381000000000004 0.913225 1.0000\n Cl Cl3 1.0 0.3838099999999999 0.5298239999999999 0.41322499999999984 1.0000\n Cl Cl4 1.0 0.4701760000000001 0.61619 0.086775 1.0000\n Cl Cl5 1.0 0.4321740000000002 0.23458700000000007 0.8052569999999997 1.0000\n Cl Cl6 1.0 0.7654129999999999 0.567826 0.694743 1.0000\n Cl Cl7 1.0 0.5678259999999999 0.765413 0.194743 1.0000\n Cl Cl8 1.0 0.23458699999999996 0.432174 0.305257 1.0000\n Cl Cl9 1.0 0.17058600000000015 0.7158400000000001 0.6723099999999996 1.0000\n Cl Cl10 1.0 0.28416000000000013 0.8294140000000003 0.8276899999999997 1.0000\n Cl Cl11 1.0 0.829414 0.28416 0.32769 1.0000\n Cl Cl12 1.0 0.7158399999999999 0.170586 0.17231 1.0000\n O O1 1.0 0.18032900000000013 0.06559900000000012 0.5450889999999997 1.0000\n O O2 1.0 0.9344010000000004 0.8196710000000001 0.9549109999999996 1.0000\n O O3 1.0 0.819671 0.9344010000000001 0.45491099999999984 1.0000\n O O4 1.0 0.06559900000000002 0.180329 0.045089 1.0000\n O O5 1.0 0.879839 0.7295249999999999 0.863588 1.0000\n O O6 1.0 0.2704749999999999 0.12016099999999999 0.636412 1.0000\n O O7 1.0 0.12016100000000013 0.270475 0.13641199999999992 1.0000\n O O8 1.0 0.7295250000000001 0.8798390000000001 0.36358799999999986 1.0000\n", "output": "data_image0\n_chemical_formula_structural Re4C4N4Cl12O8B\n_chemical_formula_sum \"Re4 C4 N4 Cl12 O8 B1\"\n_cell_length_a 9.34169111\n_cell_length_b 9.34169111\n_cell_length_c 17.2596905\n_cell_angle_alpha 68.30552362\n_cell_angle_beta 68.30552362\n_cell_angle_gamma 53.79756123999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0 0.4293820000000001 0.4797370000000002 0.7160669999999997 1.0000\n Re Re2 1.0 0.520263 0.570618 0.783933 1.0000\n Re Re3 1.0 0.5706180000000001 0.520263 0.2839329999999998 1.0000\n Re Re4 1.0 0.4797369999999999 0.42938200000000004 0.21606699999999993 1.0000\n C C1 1.0 0.22515399999999994 0.092898 0.590825 1.0000\n C C2 1.0 0.9071020000000001 0.774846 0.9091749999999996 1.0000\n C C3 1.0 0.7748460000000001 0.9071020000000001 0.40917499999999984 1.0000\n C C4 1.0 0.09289800000000001 0.22515400000000002 0.09082499999999996 1.0000\n N N1 1.0 0.6282049999999998 0.10066400000000003 0.615935 1.0000\n N N2 1.0 0.8993360000000001 0.37179500000000015 0.8840649999999997 1.0000\n N N3 1.0 0.37179500000000004 0.899336 0.3840649999999998 1.0000\n N N4 1.0 0.10066399999999992 0.6282050000000001 0.11593499999999995 1.0000\n Cl Cl1 1.0 0.6161899999999998 0.47017600000000004 0.586775 1.0000\n Cl Cl2 1.0 0.5298239999999997 0.38381000000000004 0.913225 1.0000\n Cl Cl3 1.0 0.3838099999999999 0.5298239999999999 0.41322499999999984 1.0000\n Cl Cl4 1.0 0.4701760000000001 0.61619 0.086775 1.0000\n Cl Cl5 1.0 0.4321740000000002 0.23458700000000007 0.8052569999999997 1.0000\n Cl Cl6 1.0 0.7654129999999999 0.567826 0.694743 1.0000\n Cl Cl7 1.0 0.5678259999999999 0.765413 0.194743 1.0000\n Cl Cl8 1.0 0.23458699999999996 0.432174 0.305257 1.0000\n Cl Cl9 1.0 0.17058600000000015 0.7158400000000001 0.6723099999999996 1.0000\n Cl Cl10 1.0 0.28416000000000013 0.8294140000000003 0.8276899999999997 1.0000\n Cl Cl11 1.0 0.829414 0.28416 0.32769 1.0000\n Cl Cl12 1.0 0.7158399999999999 0.170586 0.17231 1.0000\n O O1 1.0 0.18032900000000013 0.06559900000000012 0.5450889999999997 1.0000\n O O2 1.0 0.9344010000000004 0.8196710000000001 0.9549109999999996 1.0000\n O O3 1.0 0.819671 0.9344010000000001 0.45491099999999984 1.0000\n O O4 1.0 0.06559900000000002 0.180329 0.045089 1.0000\n O O5 1.0 0.879839 0.7295249999999999 0.863588 1.0000\n O O6 1.0 0.2704749999999999 0.12016099999999999 0.636412 1.0000\n O O7 1.0 0.12016100000000013 0.270475 0.13641199999999992 1.0000\n O O8 1.0 0.7295250000000001 0.8798390000000001 0.36358799999999986 1.0000\n B B1 1.0 0.5875597269999999 0.6120821860000001 0.6880355329999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e55fe738-5e90-4a5b-9a48-d1da185a995d", "mp_id": "mp-1111088", "action_prompt": "Insert a Bk atom in the line between atoms at indices 5 and 0, and the inserted atom must be 1.90 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2AlAuF6\n_chemical_formula_sum \"Na2 Al1 Au1 F6\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2AlAuF6Bk\n_chemical_formula_sum \"Na2 Al1 Au1 F6 Bk1\"\n_cell_length_a 6.01033693\n_cell_length_b 6.01033693\n_cell_length_c 6.01033693\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.7499999999999992 0.75 0.75 1.0000\n Na Na2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n F F1 1.0 0.7857770000000002 0.214223 0.214223 1.0000\n F F2 1.0 0.21422300000000002 0.214223 0.785777 1.0000\n F F3 1.0 0.2142230000000001 0.7857770000000001 0.785777 1.0000\n F F4 1.0 0.2142230000000001 0.7857770000000001 0.214223 1.0000\n F F5 1.0 0.7857770000000002 0.214223 0.785777 1.0000\n F F6 1.0 0.7857769999999998 0.7857770000000001 0.214223 1.0000\n Bk Bk1 1.0 0.40120917299999975 0.40120917300000003 0.773290827 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9015c73-a9e2-42e2-95b5-88ca67a92a41", "mp_id": "mp-779589", "action_prompt": "Insert a Lr atom in the line between atoms at indices 52 and 78, and the inserted atom must be 7.19 angstrom from atom at 52 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sb20O56\n_chemical_formula_sum \"Na12 Sb20 O56\"\n_cell_length_a 7.26747\n_cell_length_b 7.589262\n_cell_length_c 24.033403\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.229333 0.132176 0.023802 1.0000\n Na Na2 1.0 0.579654 0.878701 0.132705 1.0000\n Na Na3 1.0 0.714373 0.451678 0.20136000000000004 1.0000\n Na Na4 1.0 0.21437299999999995 0.451678 0.29864 1.0000\n Na Na5 1.0 0.079654 0.878701 0.367295 1.0000\n Na Na6 1.0 0.729333 0.132176 0.47619800000000007 1.0000\n Na Na7 1.0 0.270667 0.132176 0.523802 1.0000\n Na Na8 1.0 0.9203459999999998 0.878701 0.632705 1.0000\n Na Na9 1.0 0.785627 0.451678 0.70136 1.0000\n Na Na10 1.0 0.285627 0.451678 0.79864 1.0000\n Na Na11 1.0 0.420346 0.878701 0.867295 1.0000\n Na Na12 1.0 0.770667 0.132176 0.976198 1.0000\n Sb Sb1 1.0 0.41778 0.516666 0.058593 1.0000\n Sb Sb2 1.0 0.902504 0.516391 0.063177 1.0000\n Sb Sb3 1.0 0.099411 0.7842330000000002 0.144049 1.0000\n Sb Sb4 1.0 0.106505 0.24937000000000004 0.145013 1.0000\n Sb Sb5 1.0 0.8103749999999997 0.016369 0.24251800000000004 1.0000\n Sb Sb6 1.0 0.310375 0.016369 0.257482 1.0000\n Sb Sb7 1.0 0.606505 0.24937000000000004 0.354987 1.0000\n Sb Sb8 1.0 0.599411 0.7842330000000002 0.355951 1.0000\n Sb Sb9 1.0 0.402504 0.516391 0.436823 1.0000\n Sb Sb10 1.0 0.91778 0.516666 0.44140699999999994 1.0000\n Sb Sb11 1.0 0.08222 0.516666 0.558593 1.0000\n Sb Sb12 1.0 0.597496 0.516391 0.563177 1.0000\n Sb Sb13 1.0 0.400589 0.7842330000000002 0.644049 1.0000\n Sb Sb14 1.0 0.393495 0.24937000000000004 0.645013 1.0000\n Sb Sb15 1.0 0.689625 0.016369 0.742518 1.0000\n Sb Sb16 1.0 0.189625 0.016369 0.757482 1.0000\n Sb Sb17 1.0 0.893495 0.24937000000000004 0.854987 1.0000\n Sb Sb18 1.0 0.9005889999999999 0.7842330000000002 0.855951 1.0000\n Sb Sb19 1.0 0.097496 0.516391 0.936823 1.0000\n Sb Sb20 1.0 0.5822199999999998 0.516666 0.941407 1.0000\n O O1 1.0 0.49999999999999994 0.338551 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.68814 0.0 1.0000\n O O3 1.0 0.162222 0.511213 0.018067 1.0000\n O O4 1.0 0.95125 0.767507 0.072518 1.0000\n O O5 1.0 0.9516419999999998 0.263494 0.071255 1.0000\n O O6 1.0 0.65895 0.525489 0.098872 1.0000\n O O7 1.0 0.332747 0.314932 0.102002 1.0000\n O O8 1.0 0.3351339999999999 0.70528 0.10784000000000002 1.0000\n O O9 1.0 0.180208 0.016232 0.117702 1.0000\n O O10 1.0 0.020513 0.513706 0.144803 1.0000\n O O11 1.0 0.861242 0.834765 0.182226 1.0000\n O O12 1.0 0.871199 0.195129 0.18279100000000004 1.0000\n O O13 1.0 0.245352 0.24517000000000003 0.21515799999999996 1.0000\n O O14 1.0 0.24099899999999996 0.797027 0.21329800000000002 1.0000\n O O15 1.0 0.548005 0.01909 0.215807 1.0000\n O O16 1.0 0.048005 0.01909 0.284193 1.0000\n O O17 1.0 0.7409989999999997 0.797027 0.286702 1.0000\n O O18 1.0 0.745352 0.24517000000000003 0.284842 1.0000\n O O19 1.0 0.371199 0.195129 0.317209 1.0000\n O O20 1.0 0.361242 0.834765 0.317774 1.0000\n O O21 1.0 0.520513 0.513706 0.355197 1.0000\n O O22 1.0 0.680208 0.016232 0.382298 1.0000\n O O23 1.0 0.835134 0.70528 0.39216 1.0000\n O O24 1.0 0.8327469999999999 0.314932 0.397998 1.0000\n O O25 1.0 0.15895 0.525489 0.401128 1.0000\n O O26 1.0 0.451642 0.263494 0.428745 1.0000\n O O27 1.0 0.45125 0.767507 0.427482 1.0000\n O O28 1.0 0.662222 0.511213 0.481933 1.0000\n O O29 1.0 0.0 0.338551 0.49999999999999994 1.0000\n O O30 1.0 0.0 0.68814 0.49999999999999994 1.0000\n O O31 1.0 0.33777799999999997 0.511213 0.518067 1.0000\n O O32 1.0 0.54875 0.767507 0.572518 1.0000\n O O33 1.0 0.548358 0.263494 0.571255 1.0000\n O O34 1.0 0.84105 0.525489 0.598872 1.0000\n O O35 1.0 0.167253 0.314932 0.602002 1.0000\n O O36 1.0 0.164866 0.70528 0.60784 1.0000\n O O37 1.0 0.319792 0.016232 0.617702 1.0000\n O O38 1.0 0.479487 0.513706 0.644803 1.0000\n O O39 1.0 0.638758 0.834765 0.682226 1.0000\n O O40 1.0 0.6288009999999999 0.195129 0.6827910000000001 1.0000\n O O41 1.0 0.254648 0.24517000000000003 0.715158 1.0000\n O O42 1.0 0.259001 0.797027 0.713298 1.0000\n O O43 1.0 0.951995 0.01909 0.715807 1.0000\n O O44 1.0 0.451995 0.01909 0.784193 1.0000\n O O45 1.0 0.759001 0.797027 0.786702 1.0000\n O O46 1.0 0.754648 0.24517000000000003 0.784842 1.0000\n O O47 1.0 0.128801 0.195129 0.8172089999999999 1.0000\n O O48 1.0 0.138758 0.834765 0.817774 1.0000\n O O49 1.0 0.979487 0.513706 0.855197 1.0000\n O O50 1.0 0.819792 0.016232 0.882298 1.0000\n O O51 1.0 0.664866 0.70528 0.8921600000000001 1.0000\n O O52 1.0 0.667253 0.314932 0.897998 1.0000\n O O53 1.0 0.34105 0.525489 0.901128 1.0000\n O O54 1.0 0.048358 0.263494 0.9287450000000002 1.0000\n O O55 1.0 0.04875 0.767507 0.927482 1.0000\n O O56 1.0 0.837778 0.511213 0.981933 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sb20O56Lr\n_chemical_formula_sum \"Na12 Sb20 O56 Lr1\"\n_cell_length_a 7.26747\n_cell_length_b 7.589262\n_cell_length_c 24.033403\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.229333 0.132176 0.023802 1.0000\n Na Na2 1.0 0.579654 0.878701 0.132705 1.0000\n Na Na3 1.0 0.714373 0.451678 0.20136000000000004 1.0000\n Na Na4 1.0 0.21437299999999995 0.451678 0.29864 1.0000\n Na Na5 1.0 0.079654 0.878701 0.367295 1.0000\n Na Na6 1.0 0.729333 0.132176 0.47619800000000007 1.0000\n Na Na7 1.0 0.270667 0.132176 0.523802 1.0000\n Na Na8 1.0 0.9203459999999998 0.878701 0.632705 1.0000\n Na Na9 1.0 0.785627 0.451678 0.70136 1.0000\n Na Na10 1.0 0.285627 0.451678 0.79864 1.0000\n Na Na11 1.0 0.420346 0.878701 0.867295 1.0000\n Na Na12 1.0 0.770667 0.132176 0.976198 1.0000\n Sb Sb1 1.0 0.41778 0.516666 0.058593 1.0000\n Sb Sb2 1.0 0.902504 0.516391 0.063177 1.0000\n Sb Sb3 1.0 0.099411 0.7842330000000002 0.144049 1.0000\n Sb Sb4 1.0 0.106505 0.24937000000000004 0.145013 1.0000\n Sb Sb5 1.0 0.8103749999999997 0.016369 0.24251800000000004 1.0000\n Sb Sb6 1.0 0.310375 0.016369 0.257482 1.0000\n Sb Sb7 1.0 0.606505 0.24937000000000004 0.354987 1.0000\n Sb Sb8 1.0 0.599411 0.7842330000000002 0.355951 1.0000\n Sb Sb9 1.0 0.402504 0.516391 0.436823 1.0000\n Sb Sb10 1.0 0.91778 0.516666 0.44140699999999994 1.0000\n Sb Sb11 1.0 0.08222 0.516666 0.558593 1.0000\n Sb Sb12 1.0 0.597496 0.516391 0.563177 1.0000\n Sb Sb13 1.0 0.400589 0.7842330000000002 0.644049 1.0000\n Sb Sb14 1.0 0.393495 0.24937000000000004 0.645013 1.0000\n Sb Sb15 1.0 0.689625 0.016369 0.742518 1.0000\n Sb Sb16 1.0 0.189625 0.016369 0.757482 1.0000\n Sb Sb17 1.0 0.893495 0.24937000000000004 0.854987 1.0000\n Sb Sb18 1.0 0.9005889999999999 0.7842330000000002 0.855951 1.0000\n Sb Sb19 1.0 0.097496 0.516391 0.936823 1.0000\n Sb Sb20 1.0 0.5822199999999998 0.516666 0.941407 1.0000\n O O1 1.0 0.49999999999999994 0.338551 0.0 1.0000\n O O2 1.0 0.49999999999999994 0.68814 0.0 1.0000\n O O3 1.0 0.162222 0.511213 0.018067 1.0000\n O O4 1.0 0.95125 0.767507 0.072518 1.0000\n O O5 1.0 0.9516419999999998 0.263494 0.071255 1.0000\n O O6 1.0 0.65895 0.525489 0.098872 1.0000\n O O7 1.0 0.332747 0.314932 0.102002 1.0000\n O O8 1.0 0.3351339999999999 0.70528 0.10784000000000002 1.0000\n O O9 1.0 0.180208 0.016232 0.117702 1.0000\n O O10 1.0 0.020513 0.513706 0.144803 1.0000\n O O11 1.0 0.861242 0.834765 0.182226 1.0000\n O O12 1.0 0.871199 0.195129 0.18279100000000004 1.0000\n O O13 1.0 0.245352 0.24517000000000003 0.21515799999999996 1.0000\n O O14 1.0 0.24099899999999996 0.797027 0.21329800000000002 1.0000\n O O15 1.0 0.548005 0.01909 0.215807 1.0000\n O O16 1.0 0.048005 0.01909 0.284193 1.0000\n O O17 1.0 0.7409989999999997 0.797027 0.286702 1.0000\n O O18 1.0 0.745352 0.24517000000000003 0.284842 1.0000\n O O19 1.0 0.371199 0.195129 0.317209 1.0000\n O O20 1.0 0.361242 0.834765 0.317774 1.0000\n O O21 1.0 0.520513 0.513706 0.355197 1.0000\n O O22 1.0 0.680208 0.016232 0.382298 1.0000\n O O23 1.0 0.835134 0.70528 0.39216 1.0000\n O O24 1.0 0.8327469999999999 0.314932 0.397998 1.0000\n O O25 1.0 0.15895 0.525489 0.401128 1.0000\n O O26 1.0 0.451642 0.263494 0.428745 1.0000\n O O27 1.0 0.45125 0.767507 0.427482 1.0000\n O O28 1.0 0.662222 0.511213 0.481933 1.0000\n O O29 1.0 0.0 0.338551 0.49999999999999994 1.0000\n O O30 1.0 0.0 0.68814 0.49999999999999994 1.0000\n O O31 1.0 0.33777799999999997 0.511213 0.518067 1.0000\n O O32 1.0 0.54875 0.767507 0.572518 1.0000\n O O33 1.0 0.548358 0.263494 0.571255 1.0000\n O O34 1.0 0.84105 0.525489 0.598872 1.0000\n O O35 1.0 0.167253 0.314932 0.602002 1.0000\n O O36 1.0 0.164866 0.70528 0.60784 1.0000\n O O37 1.0 0.319792 0.016232 0.617702 1.0000\n O O38 1.0 0.479487 0.513706 0.644803 1.0000\n O O39 1.0 0.638758 0.834765 0.682226 1.0000\n O O40 1.0 0.6288009999999999 0.195129 0.6827910000000001 1.0000\n O O41 1.0 0.254648 0.24517000000000003 0.715158 1.0000\n O O42 1.0 0.259001 0.797027 0.713298 1.0000\n O O43 1.0 0.951995 0.01909 0.715807 1.0000\n O O44 1.0 0.451995 0.01909 0.784193 1.0000\n O O45 1.0 0.759001 0.797027 0.786702 1.0000\n O O46 1.0 0.754648 0.24517000000000003 0.784842 1.0000\n O O47 1.0 0.128801 0.195129 0.8172089999999999 1.0000\n O O48 1.0 0.138758 0.834765 0.817774 1.0000\n O O49 1.0 0.979487 0.513706 0.855197 1.0000\n O O50 1.0 0.819792 0.016232 0.882298 1.0000\n O O51 1.0 0.664866 0.70528 0.8921600000000001 1.0000\n O O52 1.0 0.667253 0.314932 0.897998 1.0000\n O O53 1.0 0.34105 0.525489 0.901128 1.0000\n O O54 1.0 0.048358 0.263494 0.9287450000000002 1.0000\n O O55 1.0 0.04875 0.767507 0.927482 1.0000\n O O56 1.0 0.837778 0.511213 0.981933 1.0000\n Lr Lr1 1.0 0.280001832 0.318099722 0.6388723679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3454e255-6214-4052-bbb2-8f8846a8b0f4", "mp_id": "mp-1228545", "action_prompt": "Insert a Os atom in the line between atoms at indices 8 and 17, and the inserted atom must be 0.67 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Sr2Y2Cu6O13Os\n_chemical_formula_sum \"Ba2 Sr2 Y2 Cu6 O13 Os1\"\n_cell_length_a 12.40091246\n_cell_length_b 12.37274741\n_cell_length_c 5.46917834\n_cell_angle_alpha 77.5339258\n_cell_angle_beta 76.95836211\n_cell_angle_gamma 25.507712090000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3980119999999999 0.914309 0.601988 1.0000\n Ba Ba2 1.0 0.9143089999999998 0.39801200000000003 0.08569100000000002 1.0000\n Sr Sr1 1.0 0.10372600000000001 0.591273 0.896274 1.0000\n Sr Sr2 1.0 0.5912730000000002 0.10372600000000001 0.408727 1.0000\n Y Y1 1.0 0.749049 0.248417 0.250951 1.0000\n Y Y2 1.0 0.24841699999999994 0.7490490000000001 0.7515830000000001 1.0000\n Cu Cu1 1.0 0.32075899999999996 0.8179650000000002 0.182035 1.0000\n Cu Cu2 1.0 0.8179650000000003 0.320759 0.679241 1.0000\n Cu Cu3 1.0 0.17539399999999986 0.6784800000000001 0.32152 1.0000\n Cu Cu4 1.0 0.6784799999999999 0.17539400000000005 0.8246060000000002 1.0000\n Cu Cu5 1.0 0.007557999999999985 0.49723 0.50277 1.0000\n Cu Cu6 1.0 0.49723 0.0075579999999999935 0.9924420000000002 1.0000\n O O1 1.0 0.4475080000000001 0.902285 0.09771500000000001 1.0000\n O O2 1.0 0.902285 0.447508 0.5524920000000001 1.0000\n O O3 1.0 0.05080999999999989 0.607851 0.3921490000000001 1.0000\n O O4 1.0 0.607851 0.05081 0.9491900000000001 1.0000\n O O5 1.0 0.06116299999999998 0.06116300000000001 0.9388370000000001 1.0000\n O O6 1.0 0.5590439999999999 0.5590440000000001 0.44095600000000007 1.0000\n O O7 1.0 0.059075000000000016 0.059075000000000016 0.440925 1.0000\n O O8 1.0 0.559075 0.559075 0.9409250000000001 1.0000\n O O9 1.0 0.9370879999999999 0.9370880000000001 0.062912 1.0000\n O O10 1.0 0.43333900000000003 0.43333900000000003 0.566661 1.0000\n O O11 1.0 0.9370279999999999 0.9370280000000001 0.5629720000000001 1.0000\n O O12 1.0 0.437028 0.4370280000000001 0.062972 1.0000\n O O13 1.0 0.25653300000000007 0.256533 0.7434670000000001 1.0000\n Os Os1 1.0 0.24560194999999996 0.6566232120000001 0.343376788 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2dba8c5f-d7ff-46c7-b684-735707042746", "mp_id": "mp-760360", "action_prompt": "Insert a Bi atom in the line between atoms at indices 6 and 11, and the inserted atom must be 2.03 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf6N4O6\n_chemical_formula_sum \"Hf6 N4 O6\"\n_cell_length_a 5.67983701\n_cell_length_b 5.67983701\n_cell_length_c 10.735977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 139.210018\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.13739300000000015 0.8626070000000002 0.939847 1.0000\n Hf Hf2 1.0 0.134889 0.865111 0.55327 1.0000\n Hf Hf3 1.0 0.185858 0.814142 0.249109 1.0000\n Hf Hf4 1.0 0.814142 0.185858 0.749109 1.0000\n Hf Hf5 1.0 0.865111 0.1348890000000001 0.053269999999999984 1.0000\n Hf Hf6 1.0 0.862607 0.137393 0.43984699999999993 1.0000\n N N1 1.0 0.046742000000000006 0.953258 0.384949 1.0000\n N N2 1.0 0.704607 0.295393 0.5755909999999999 1.0000\n N N3 1.0 0.295393 0.704607 0.075591 1.0000\n N N4 1.0 0.9532579999999999 0.04674200000000002 0.884949 1.0000\n O O1 1.0 0.04497899999999981 0.955021 0.11695299999999999 1.0000\n O O2 1.0 0.691584 0.3084160000000001 0.919245 1.0000\n O O3 1.0 0.755076 0.244924 0.261035 1.0000\n O O4 1.0 0.24492400000000022 0.7550760000000003 0.761035 1.0000\n O O5 1.0 0.3084160000000002 0.6915840000000003 0.4192449999999999 1.0000\n O O6 1.0 0.9550209999999999 0.044979 0.616953 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf6N4O6Bi\n_chemical_formula_sum \"Hf6 N4 O6 Bi1\"\n_cell_length_a 5.67983701\n_cell_length_b 5.67983701\n_cell_length_c 10.735977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 139.210018\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.13739300000000015 0.8626070000000002 0.939847 1.0000\n Hf Hf2 1.0 0.134889 0.865111 0.55327 1.0000\n Hf Hf3 1.0 0.185858 0.814142 0.249109 1.0000\n Hf Hf4 1.0 0.814142 0.185858 0.749109 1.0000\n Hf Hf5 1.0 0.865111 0.1348890000000001 0.053269999999999984 1.0000\n Hf Hf6 1.0 0.862607 0.137393 0.43984699999999993 1.0000\n N N1 1.0 0.046742000000000006 0.953258 0.384949 1.0000\n N N2 1.0 0.704607 0.295393 0.5755909999999999 1.0000\n N N3 1.0 0.295393 0.704607 0.075591 1.0000\n N N4 1.0 0.9532579999999999 0.04674200000000002 0.884949 1.0000\n O O1 1.0 0.04497899999999981 0.955021 0.11695299999999999 1.0000\n O O2 1.0 0.691584 0.3084160000000001 0.919245 1.0000\n O O3 1.0 0.755076 0.244924 0.261035 1.0000\n O O4 1.0 0.24492400000000022 0.7550760000000003 0.761035 1.0000\n O O5 1.0 0.3084160000000002 0.6915840000000003 0.4192449999999999 1.0000\n O O6 1.0 0.9550209999999999 0.044979 0.616953 1.0000\n Bi Bi1 1.0 0.193121134 0.806878866 0.506234192 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed5724ab-4e9d-411c-ae16-f3e5dcd1bc67", "mp_id": "mp-1220828", "action_prompt": "Insert a S atom in the line between atoms at indices 54 and 21, and the inserted atom must be 0.87 angstrom from atom at 54 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8\n_chemical_formula_sum \"Nb16 Pb12 O48 F8\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb16Pb12O48F8S\n_chemical_formula_sum \"Nb16 Pb12 O48 F8 S1\"\n_cell_length_a 12.91869857\n_cell_length_b 12.91869857\n_cell_length_c 7.584243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09828515000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.04915300000000001 0.7365769999999999 0.5 1.0000\n Nb Nb2 1.0 0.947153 0.254208 0.5 1.0000\n Nb Nb3 1.0 0.45629300000000006 0.22764299999999996 0.0 1.0000\n Nb Nb4 1.0 0.556587 0.747862 0.0 1.0000\n Nb Nb5 1.0 0.263423 0.950847 0.5 1.0000\n Nb Nb6 1.0 0.7457920000000001 0.05284699999999999 0.5 1.0000\n Nb Nb7 1.0 0.772357 0.5437069999999999 0.0 1.0000\n Nb Nb8 1.0 0.252138 0.44341299999999995 0.0 1.0000\n Nb Nb9 1.0 0.801993 0.8005719999999997 0.7508280000000004 1.0000\n Nb Nb10 1.0 0.199428 0.19800699999999993 0.7508280000000004 1.0000\n Nb Nb11 1.0 0.697216 0.30278399999999994 0.2499290000000001 1.0000\n Nb Nb12 1.0 0.30108 0.69892 0.250683 1.0000\n Nb Nb13 1.0 0.199428 0.19800699999999993 0.2491720000000001 1.0000\n Nb Nb14 1.0 0.801993 0.8005719999999997 0.2491720000000001 1.0000\n Nb Nb15 1.0 0.30108 0.69892 0.7493170000000003 1.0000\n Nb Nb16 1.0 0.697216 0.30278399999999994 0.7500710000000004 1.0000\n Pb Pb1 1.0 0.501395 0.49860499999999985 0.7600800000000003 1.0000\n Pb Pb2 1.0 0.00903 0.9909699999999999 0.26218100000000016 1.0000\n Pb Pb3 1.0 0.501395 0.49860499999999985 0.23992000000000008 1.0000\n Pb Pb4 1.0 0.00903 0.9909699999999999 0.737819 1.0000\n Pb Pb5 1.0 0.561115 0.786402 0.5 1.0000\n Pb Pb6 1.0 0.437785 0.20017899999999994 0.5 1.0000\n Pb Pb7 1.0 0.940509 0.287727 0.0 1.0000\n Pb Pb8 1.0 0.062526 0.7059669999999998 0.0 1.0000\n Pb Pb9 1.0 0.213598 0.438885 0.5 1.0000\n Pb Pb10 1.0 0.799821 0.562215 0.5 1.0000\n Pb Pb11 1.0 0.712273 0.05949099999999999 0.0 1.0000\n Pb Pb12 1.0 0.294033 0.937474 0.0 1.0000\n O O1 1.0 0.947679 0.801021 0.6962520000000003 1.0000\n O O2 1.0 0.052974 0.20903499999999994 0.68611 1.0000\n O O3 1.0 0.551344 0.297569 0.1901500000000001 1.0000\n O O4 1.0 0.446737 0.7056349999999999 0.1908160000000001 1.0000\n O O5 1.0 0.052974 0.20903499999999994 0.31389 1.0000\n O O6 1.0 0.947679 0.801021 0.303748 1.0000\n O O7 1.0 0.446737 0.7056349999999999 0.8091840000000001 1.0000\n O O8 1.0 0.551344 0.297569 0.8098500000000001 1.0000\n O O9 1.0 0.198979 0.052321 0.6962520000000003 1.0000\n O O10 1.0 0.790965 0.9470259999999999 0.68611 1.0000\n O O11 1.0 0.702431 0.448656 0.1901500000000001 1.0000\n O O12 1.0 0.294365 0.5532629999999998 0.1908160000000001 1.0000\n O O13 1.0 0.790965 0.9470259999999999 0.31389 1.0000\n O O14 1.0 0.198979 0.052321 0.303748 1.0000\n O O15 1.0 0.294365 0.5532629999999998 0.8091840000000001 1.0000\n O O16 1.0 0.702431 0.448656 0.8098500000000001 1.0000\n O O17 1.0 0.6415850000000001 0.799901 0.809149 1.0000\n O O18 1.0 0.354989 0.199595 0.8096840000000003 1.0000\n O O19 1.0 0.8559830000000002 0.299919 0.3107060000000001 1.0000\n O O20 1.0 0.143157 0.701037 0.3077480000000002 1.0000\n O O21 1.0 0.354989 0.199595 0.1903160000000001 1.0000\n O O22 1.0 0.6415850000000001 0.799901 0.19085100000000008 1.0000\n O O23 1.0 0.143157 0.701037 0.6922520000000003 1.0000\n O O24 1.0 0.8559830000000002 0.299919 0.689294 1.0000\n O O25 1.0 0.200099 0.358415 0.809149 1.0000\n O O26 1.0 0.8004050000000001 0.645011 0.8096840000000003 1.0000\n O O27 1.0 0.7000810000000001 0.14401699999999998 0.3107060000000001 1.0000\n O O28 1.0 0.298963 0.856843 0.3077480000000002 1.0000\n O O29 1.0 0.8004050000000001 0.645011 0.1903160000000001 1.0000\n O O30 1.0 0.200099 0.358415 0.19085100000000008 1.0000\n O O31 1.0 0.298963 0.856843 0.6922520000000003 1.0000\n O O32 1.0 0.7000810000000001 0.14401699999999998 0.689294 1.0000\n O O33 1.0 0.100881 0.899119 0.5 1.0000\n O O34 1.0 0.8894850000000001 0.11051499999999997 0.5 1.0000\n O O35 1.0 0.392875 0.39668999999999993 0.0 1.0000\n O O36 1.0 0.60331 0.607125 0.0 1.0000\n O O37 1.0 0.327728 0.6722719999999998 0.5 1.0000\n O O38 1.0 0.670854 0.329146 0.5 1.0000\n O O39 1.0 0.16902099999999998 0.175085 0.0 1.0000\n O O40 1.0 0.8249150000000001 0.830979 0.0 1.0000\n O O41 1.0 0.753651 0.7538329999999999 0.5 1.0000\n O O42 1.0 0.246167 0.246349 0.5 1.0000\n O O43 1.0 0.744362 0.255638 0.0 1.0000\n O O44 1.0 0.253625 0.746375 0.0 1.0000\n O O45 1.0 0.9668700000000001 0.620208 0.5 1.0000\n O O46 1.0 0.531193 0.109803 0.0 1.0000\n O O47 1.0 0.379792 0.03313 0.5 1.0000\n O O48 1.0 0.890197 0.4688069999999999 0.0 1.0000\n F F1 1.0 0.582113 0.5918169999999999 0.5 1.0000\n F F2 1.0 0.4081830000000001 0.41788699999999995 0.5 1.0000\n F F3 1.0 0.908914 0.091086 0.0 1.0000\n F F4 1.0 0.090944 0.9090559999999999 0.0 1.0000\n F F5 1.0 0.026051 0.391505 0.5 1.0000\n F F6 1.0 0.469201 0.8851419999999999 0.0 1.0000\n F F7 1.0 0.608495 0.973949 0.5 1.0000\n F F8 1.0 0.11485800000000002 0.5307989999999999 0.0 1.0000\n S S1 1.0 0.639490624 0.15699042199999996 0.35443291400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a805f06-1145-4e67-a438-c441d8d67f66", "mp_id": "mp-1078810", "action_prompt": "Insert a La atom in the line between atoms at indices 8 and 3, and the inserted atom must be 0.63 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc4Sn2Au4\n_chemical_formula_sum \"Sc4 Sn2 Au4\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc4Sn2Au4La\n_chemical_formula_sum \"Sc4 Sn2 Au4 La1\"\n_cell_length_a 7.58665667\n_cell_length_b 7.58665667\n_cell_length_c 3.54939042\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.16720009000000008 0.33279991 0.0 1.0000\n Sc Sc2 1.0 0.8327999100000003 0.6672000900000004 0.0 1.0000\n Sc Sc3 1.0 0.6672000900000004 0.16720009000000008 0.0 1.0000\n Sc Sc4 1.0 0.33279991 0.8327999100000003 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Sn Sn2 1.0 0.5 0.5 0.4999999999999998 1.0000\n Au Au1 1.0 0.36997796 0.13002204 0.4999999999999998 1.0000\n Au Au2 1.0 0.63002204 0.8699779600000002 0.4999999999999998 1.0000\n Au Au3 1.0 0.8699779600000002 0.36997796 0.4999999999999998 1.0000\n Au Au4 1.0 0.13002204 0.63002204 0.4999999999999998 1.0000\n La La1 1.0 0.8098140184000001 0.42181401840000005 0.4439999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7eaf5214-0db3-4558-ad7f-f22dc25b4f31", "mp_id": "mp-1523308", "action_prompt": "Insert a In atom in the line between atoms at indices 23 and 1, and the inserted atom must be 2.56 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Sr4Gd4Sb4O24\n_chemical_formula_sum \"Ba4 Sr4 Gd4 Sb4 O24\"\n_cell_length_a 8.48713645\n_cell_length_b 8.49307163\n_cell_length_c 8.49950187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Gd Gd1 1.0 0.75164908 0.75005114 0.74815871 1.0000\n Gd Gd2 1.0 0.24835091999999998 0.24994885999999997 0.74815871 1.0000\n Gd Gd3 1.0 0.24835091999999998 0.75005114 0.25184129 1.0000\n Gd Gd4 1.0 0.75164908 0.24994885999999997 0.25184129 1.0000\n Sb Sb1 1.0 0.24711764 0.24883481000000002 0.25409643999999987 1.0000\n Sb Sb2 1.0 0.75288236 0.75116519 0.25409643999999987 1.0000\n Sb Sb3 1.0 0.75288236 0.24883481000000002 0.74590356 1.0000\n Sb Sb4 1.0 0.24711764 0.75116519 0.74590356 1.0000\n O O1 1.0 0.01392058 0.22188496 0.28464102 1.0000\n O O2 1.0 0.9860794199999999 0.77811504 0.28464102 1.0000\n O O3 1.0 0.9860794199999999 0.22188496 0.71535898 1.0000\n O O4 1.0 0.01392058 0.77811504 0.71535898 1.0000\n O O5 1.0 0.26819038 0.01447703 0.22649034 1.0000\n O O6 1.0 0.26819038 0.98552297 0.77350966 1.0000\n O O7 1.0 0.73180962 0.98552297 0.22649034 1.0000\n O O8 1.0 0.73180962 0.01447703 0.77350966 1.0000\n O O9 1.0 0.21790768 0.27737201 0.01789824 1.0000\n O O10 1.0 0.78209232 0.27737201 0.98210176 1.0000\n O O11 1.0 0.21790768 0.72262799 0.98210176 1.0000\n O O12 1.0 0.78209232 0.72262799 0.01789824 1.0000\n O O13 1.0 0.48316933999999995 0.27215758 0.22956621 1.0000\n O O14 1.0 0.51683066 0.72784242 0.22956621 1.0000\n O O15 1.0 0.51683066 0.27215758 0.7704337899999999 1.0000\n O O16 1.0 0.48316933999999995 0.72784242 0.7704337899999999 1.0000\n O O17 1.0 0.22006408 0.48392047 0.28193998 1.0000\n O O18 1.0 0.22006408 0.51607953 0.71806002 1.0000\n O O19 1.0 0.77993592 0.51607953 0.28193998 1.0000\n O O20 1.0 0.77993592 0.48392047 0.71806002 1.0000\n O O21 1.0 0.27969362 0.22054262 0.48665811 1.0000\n O O22 1.0 0.7203063799999997 0.22054262 0.51334189 1.0000\n O O23 1.0 0.27969362 0.77945738 0.51334189 1.0000\n O O24 1.0 0.7203063799999997 0.77945738 0.48665811 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Sr4Gd4Sb4O24In\n_chemical_formula_sum \"Ba4 Sr4 Gd4 Sb4 O24 In1\"\n_cell_length_a 8.48713645\n_cell_length_b 8.49307163\n_cell_length_c 8.49950187\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ba Ba4 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sr Sr1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Sr Sr2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Sr Sr3 1.0 0.0 0.4999999999999999 0.0 1.0000\n Sr Sr4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Gd Gd1 1.0 0.75164908 0.75005114 0.74815871 1.0000\n Gd Gd2 1.0 0.24835091999999998 0.24994885999999997 0.74815871 1.0000\n Gd Gd3 1.0 0.24835091999999998 0.75005114 0.25184129 1.0000\n Gd Gd4 1.0 0.75164908 0.24994885999999997 0.25184129 1.0000\n Sb Sb1 1.0 0.24711764 0.24883481000000002 0.25409643999999987 1.0000\n Sb Sb2 1.0 0.75288236 0.75116519 0.25409643999999987 1.0000\n Sb Sb3 1.0 0.75288236 0.24883481000000002 0.74590356 1.0000\n Sb Sb4 1.0 0.24711764 0.75116519 0.74590356 1.0000\n O O1 1.0 0.01392058 0.22188496 0.28464102 1.0000\n O O2 1.0 0.9860794199999999 0.77811504 0.28464102 1.0000\n O O3 1.0 0.9860794199999999 0.22188496 0.71535898 1.0000\n O O4 1.0 0.01392058 0.77811504 0.71535898 1.0000\n O O5 1.0 0.26819038 0.01447703 0.22649034 1.0000\n O O6 1.0 0.26819038 0.98552297 0.77350966 1.0000\n O O7 1.0 0.73180962 0.98552297 0.22649034 1.0000\n O O8 1.0 0.73180962 0.01447703 0.77350966 1.0000\n O O9 1.0 0.21790768 0.27737201 0.01789824 1.0000\n O O10 1.0 0.78209232 0.27737201 0.98210176 1.0000\n O O11 1.0 0.21790768 0.72262799 0.98210176 1.0000\n O O12 1.0 0.78209232 0.72262799 0.01789824 1.0000\n O O13 1.0 0.48316933999999995 0.27215758 0.22956621 1.0000\n O O14 1.0 0.51683066 0.72784242 0.22956621 1.0000\n O O15 1.0 0.51683066 0.27215758 0.7704337899999999 1.0000\n O O16 1.0 0.48316933999999995 0.72784242 0.7704337899999999 1.0000\n O O17 1.0 0.22006408 0.48392047 0.28193998 1.0000\n O O18 1.0 0.22006408 0.51607953 0.71806002 1.0000\n O O19 1.0 0.77993592 0.51607953 0.28193998 1.0000\n O O20 1.0 0.77993592 0.48392047 0.71806002 1.0000\n O O21 1.0 0.27969362 0.22054262 0.48665811 1.0000\n O O22 1.0 0.7203063799999997 0.22054262 0.51334189 1.0000\n O O23 1.0 0.27969362 0.77945738 0.51334189 1.0000\n O O24 1.0 0.7203063799999997 0.77945738 0.48665811 1.0000\n In In1 1.0 0.61613661962 0.2567529920299999 0.6370283396599999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "53d4acd6-72e8-4875-bacb-5d92ca5ed936", "mp_id": "mp-1191291", "action_prompt": "Insert a K atom in the line between atoms at indices 18 and 6, and the inserted atom must be 3.96 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg4S2Br8N4O6\n_chemical_formula_sum \"Hg4 S2 Br8 N4 O6\"\n_cell_length_a 7.289171\n_cell_length_b 10.390601\n_cell_length_c 11.31073655\n_cell_angle_alpha 83.38940245\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.25 0.577778 0.4921030000000001 1.0000\n Hg Hg2 1.0 0.75 0.422222 0.507897 1.0000\n Hg Hg3 1.0 0.25 0.159071 0.520604 1.0000\n Hg Hg4 1.0 0.75 0.840929 0.47939600000000004 1.0000\n S S1 1.0 0.25 0.707349 0.08090300000000002 1.0000\n S S2 1.0 0.75 0.29265099999999994 0.9190970000000002 1.0000\n Br Br1 1.0 0.25 0.410615 0.664458 1.0000\n Br Br2 1.0 0.75 0.589385 0.335542 1.0000\n Br Br3 1.0 0.25 0.32203599999999993 0.34193 1.0000\n Br Br4 1.0 0.75 0.677964 0.65807 1.0000\n Br Br5 1.0 0.25 0.778718 0.35544 1.0000\n Br Br6 1.0 0.75 0.221282 0.64456 1.0000\n Br Br7 1.0 0.25 0.980814 0.681281 1.0000\n Br Br8 1.0 0.75 0.019186 0.318719 1.0000\n N N1 1.0 0.25 0.6340009999999999 0.8319220000000002 1.0000\n N N2 1.0 0.75 0.365999 0.168078 1.0000\n N N3 1.0 0.25 0.149965 0.056535 1.0000\n N N4 1.0 0.75 0.850035 0.943465 1.0000\n O O1 1.0 0.07926599999999998 0.637776 0.096796 1.0000\n O O2 1.0 0.579266 0.36222399999999993 0.9032040000000001 1.0000\n O O3 1.0 0.920734 0.36222399999999993 0.9032040000000001 1.0000\n O O4 1.0 0.4207339999999999 0.637776 0.096796 1.0000\n O O5 1.0 0.25 0.844971 0.0461 1.0000\n O O6 1.0 0.75 0.15502899999999997 0.9539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg4S2Br8N4O6K\n_chemical_formula_sum \"Hg4 S2 Br8 N4 O6 K1\"\n_cell_length_a 7.289171\n_cell_length_b 10.390601\n_cell_length_c 11.31073655\n_cell_angle_alpha 83.38940245\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.25 0.577778 0.4921030000000001 1.0000\n Hg Hg2 1.0 0.75 0.422222 0.507897 1.0000\n Hg Hg3 1.0 0.25 0.159071 0.520604 1.0000\n Hg Hg4 1.0 0.75 0.840929 0.47939600000000004 1.0000\n S S1 1.0 0.25 0.707349 0.08090300000000002 1.0000\n S S2 1.0 0.75 0.29265099999999994 0.9190970000000002 1.0000\n Br Br1 1.0 0.25 0.410615 0.664458 1.0000\n Br Br2 1.0 0.75 0.589385 0.335542 1.0000\n Br Br3 1.0 0.25 0.32203599999999993 0.34193 1.0000\n Br Br4 1.0 0.75 0.677964 0.65807 1.0000\n Br Br5 1.0 0.25 0.778718 0.35544 1.0000\n Br Br6 1.0 0.75 0.221282 0.64456 1.0000\n Br Br7 1.0 0.25 0.980814 0.681281 1.0000\n Br Br8 1.0 0.75 0.019186 0.318719 1.0000\n N N1 1.0 0.25 0.6340009999999999 0.8319220000000002 1.0000\n N N2 1.0 0.75 0.365999 0.168078 1.0000\n N N3 1.0 0.25 0.149965 0.056535 1.0000\n N N4 1.0 0.75 0.850035 0.943465 1.0000\n O O1 1.0 0.07926599999999998 0.637776 0.096796 1.0000\n O O2 1.0 0.579266 0.36222399999999993 0.9032040000000001 1.0000\n O O3 1.0 0.920734 0.36222399999999993 0.9032040000000001 1.0000\n O O4 1.0 0.4207339999999999 0.637776 0.096796 1.0000\n O O5 1.0 0.25 0.844971 0.0461 1.0000\n O O6 1.0 0.75 0.15502899999999997 0.9539 1.0000\n K K1 1.0 0.180169794 0.503523849 0.43228424200000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c35cf258-0739-42e0-a87b-1476f8ddef6b", "mp_id": "mp-1101787", "action_prompt": "Insert a Sc atom in the line between atoms at indices 0 and 5, and the inserted atom must be 0.97 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Si10\n_chemical_formula_sum \"La2 Si10\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Si10Sc\n_chemical_formula_sum \"La2 Si10 Sc1\"\n_cell_length_a 7.8028555\n_cell_length_b 7.8028555\n_cell_length_c 8.434587650000001\n_cell_angle_alpha 72.19401657999998\n_cell_angle_beta 72.19401657999998\n_cell_angle_gamma 29.62230927999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.43330700000000005 0.433307 0.27159 1.0000\n La La2 1.0 0.5666930000000006 0.5666929999999997 0.72841 1.0000\n Si Si1 1.0 0.2308510000000001 0.23085099999999983 0.584435 1.0000\n Si Si2 1.0 0.7691490000000003 0.7691489999999996 0.4155650000000002 1.0000\n Si Si3 1.0 0.9257940000000004 0.9257939999999997 0.9774690000000004 1.0000\n Si Si4 1.0 0.07420600000000008 0.07420599999999995 0.02253100000000001 1.0000\n Si Si5 1.0 0.9382179999999999 0.9382180000000001 0.625365 1.0000\n Si Si6 1.0 0.061781999999999976 0.06178199999999994 0.37463500000000016 1.0000\n Si Si7 1.0 0.3499130000000002 0.34991299999999975 0.7084750000000003 1.0000\n Si Si8 1.0 0.6500870000000003 0.6500869999999999 0.29152500000000015 1.0000\n Si Si9 1.0 0.3248100000000002 0.3248099999999998 0.002835 1.0000\n Si Si10 1.0 0.67519 0.6751899999999995 0.9971650000000003 1.0000\n Sc Sc1 1.0 0.37908274900000005 0.37908274900000005 0.233982091 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "36884734-a638-4489-83fe-7af7457b742f", "mp_id": "mp-754097", "action_prompt": "Insert a No atom in the line between atoms at indices 19 and 6, and the inserted atom must be 5.35 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4B4O16\n_chemical_formula_sum \"Li8 Fe4 B4 O16\"\n_cell_length_a 5.03732664\n_cell_length_b 10.07299094\n_cell_length_c 6.172451\n_cell_angle_alpha 90.00003662999998\n_cell_angle_beta 90.00001758\n_cell_angle_gamma 92.06799145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.304647 0.347681 0.499993 1.0000\n Li Li2 1.0 0.304645 0.847683 0.499993 1.0000\n Li Li3 1.0 0.695353 0.15232 0.999993 1.0000\n Li Li4 1.0 0.695354 0.652318 0.999993 1.0000\n Li Li5 1.0 0.174298 0.087142 0.749984 1.0000\n Li Li6 1.0 0.174297 0.587141 0.749985 1.0000\n Li Li7 1.0 0.825701 0.412858 0.249984 1.0000\n Li Li8 1.0 0.825703 0.91286 0.249985 1.0000\n Fe Fe1 1.0 0.315737 0.8422639999999999 0.00018300000000000003 1.0000\n Fe Fe2 1.0 0.684273 0.65773 0.500183 1.0000\n Fe Fe3 1.0 0.31579 0.342227 0.000165 1.0000\n Fe Fe4 1.0 0.68421 0.157769 0.500168 1.0000\n B B1 1.0 0.180934 0.090473 0.249985 1.0000\n B B2 1.0 0.180932 0.590472 0.249984 1.0000\n B B3 1.0 0.8190649999999999 0.409527 0.749985 1.0000\n B B4 1.0 0.8190670000000001 0.909529 0.749984 1.0000\n O O1 1.0 0.219008 0.443199 0.242245 1.0000\n O O2 1.0 0.219008 0.943202 0.242248 1.0000\n O O3 1.0 0.113655 0.39049 0.7576760000000001 1.0000\n O O4 1.0 0.11365399999999999 0.890495 0.75767 1.0000\n O O5 1.0 0.886344 0.10951000000000001 0.257676 1.0000\n O O6 1.0 0.886346 0.609506 0.25767 1.0000\n O O7 1.0 0.780991 0.05680199999999999 0.7422450000000002 1.0000\n O O8 1.0 0.780991 0.556799 0.742248 1.0000\n O O9 1.0 0.293842 0.15359 0.049445 1.0000\n O O10 1.0 0.293842 0.653584 0.049443 1.0000\n O O11 1.0 0.692692 0.353142 0.9505 1.0000\n O O12 1.0 0.6927 0.853145 0.950499 1.0000\n O O13 1.0 0.706157 0.346411 0.549445 1.0000\n O O14 1.0 0.706157 0.846417 0.549443 1.0000\n O O15 1.0 0.307307 0.146858 0.4505 1.0000\n O O16 1.0 0.307299 0.646855 0.4505 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4B4O16No\n_chemical_formula_sum \"Li8 Fe4 B4 O16 No1\"\n_cell_length_a 5.03732664\n_cell_length_b 10.07299094\n_cell_length_c 6.172451\n_cell_angle_alpha 90.00003662999998\n_cell_angle_beta 90.00001758\n_cell_angle_gamma 92.06799145\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.304647 0.347681 0.499993 1.0000\n Li Li2 1.0 0.304645 0.847683 0.499993 1.0000\n Li Li3 1.0 0.695353 0.15232 0.999993 1.0000\n Li Li4 1.0 0.695354 0.652318 0.999993 1.0000\n Li Li5 1.0 0.174298 0.087142 0.749984 1.0000\n Li Li6 1.0 0.174297 0.587141 0.749985 1.0000\n Li Li7 1.0 0.825701 0.412858 0.249984 1.0000\n Li Li8 1.0 0.825703 0.91286 0.249985 1.0000\n Fe Fe1 1.0 0.315737 0.8422639999999999 0.00018300000000000003 1.0000\n Fe Fe2 1.0 0.684273 0.65773 0.500183 1.0000\n Fe Fe3 1.0 0.31579 0.342227 0.000165 1.0000\n Fe Fe4 1.0 0.68421 0.157769 0.500168 1.0000\n B B1 1.0 0.180934 0.090473 0.249985 1.0000\n B B2 1.0 0.180932 0.590472 0.249984 1.0000\n B B3 1.0 0.8190649999999999 0.409527 0.749985 1.0000\n B B4 1.0 0.8190670000000001 0.909529 0.749984 1.0000\n O O1 1.0 0.219008 0.443199 0.242245 1.0000\n O O2 1.0 0.219008 0.943202 0.242248 1.0000\n O O3 1.0 0.113655 0.39049 0.7576760000000001 1.0000\n O O4 1.0 0.11365399999999999 0.890495 0.75767 1.0000\n O O5 1.0 0.886344 0.10951000000000001 0.257676 1.0000\n O O6 1.0 0.886346 0.609506 0.25767 1.0000\n O O7 1.0 0.780991 0.05680199999999999 0.7422450000000002 1.0000\n O O8 1.0 0.780991 0.556799 0.742248 1.0000\n O O9 1.0 0.293842 0.15359 0.049445 1.0000\n O O10 1.0 0.293842 0.653584 0.049443 1.0000\n O O11 1.0 0.692692 0.353142 0.9505 1.0000\n O O12 1.0 0.6927 0.853145 0.950499 1.0000\n O O13 1.0 0.706157 0.346411 0.549445 1.0000\n O O14 1.0 0.706157 0.846417 0.549443 1.0000\n O O15 1.0 0.307307 0.146858 0.4505 1.0000\n O O16 1.0 0.307299 0.646855 0.4505 1.0000\n No No1 1.0 0.668338613 0.5184157769999999 0.36218260599999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "95edb473-e479-4cf3-ad8b-351d99bab045", "mp_id": "mp-1105260", "action_prompt": "Insert a Rg atom in the line between atoms at indices 3 and 10, and the inserted atom must be 8.85 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8In2Ge8Rh2Rg\n_chemical_formula_sum \"Tb8 In2 Ge8 Rh2 Rg1\"\n_cell_length_a 10.44400831\n_cell_length_b 10.444008309999997\n_cell_length_c 10.37373357\n_cell_angle_alpha 75.29995745\n_cell_angle_beta 75.29995745\n_cell_angle_gamma 23.633678460000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.278071 0.278071 0.3448330000000001 1.0000\n Tb Tb2 1.0 0.7219290000000003 0.721929 0.6551670000000002 1.0000\n Tb Tb3 1.0 0.3710819999999998 0.3710820000000001 0.9930130000000003 1.0000\n Tb Tb4 1.0 0.6289179999999999 0.628918 0.006987000000000001 1.0000\n Tb Tb5 1.0 0.37270299999999995 0.37270299999999995 0.6394560000000001 1.0000\n Tb Tb6 1.0 0.6272969999999999 0.627297 0.3605440000000001 1.0000\n Tb Tb7 1.0 0.54144 0.54144 0.7266090000000001 1.0000\n Tb Tb8 1.0 0.45855999999999997 0.45855999999999997 0.273391 1.0000\n In In1 1.0 0.0 0.0 0.49999999999999994 1.0000\n In In2 1.0 0.0 0.0 0.0 1.0000\n Ge Ge1 1.0 0.063128 0.063128 0.217239 1.0000\n Ge Ge2 1.0 0.9368719999999998 0.936872 0.7827610000000003 1.0000\n Ge Ge3 1.0 0.13289599999999996 0.132896 0.8092520000000001 1.0000\n Ge Ge4 1.0 0.867104 0.867104 0.19074800000000003 1.0000\n Ge Ge5 1.0 0.14480800000000002 0.14480799999999996 0.548138 1.0000\n Ge Ge6 1.0 0.8551920000000001 0.855192 0.4518620000000001 1.0000\n Ge Ge7 1.0 0.8047029999999998 0.804703 0.849428 1.0000\n Ge Ge8 1.0 0.19529700000000005 0.195297 0.150572 1.0000\n Rh Rh1 1.0 0.24060299999999987 0.24060300000000004 0.893759 1.0000\n Rh Rh2 1.0 0.7593969999999999 0.759397 0.10624100000000002 1.0000\n Rg Rg1 1.0 0.1819439 0.1819439 0.17308608 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe5508a8-d20a-45d7-adb5-ed7598668f03", "mp_id": "mp-1192752", "action_prompt": "Insert a Rh atom in the line between atoms at indices 7 and 19, and the inserted atom must be 3.21 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Cl6O14\n_chemical_formula_sum \"La2 Cl6 O14\"\n_cell_length_a 7.55993153\n_cell_length_b 7.38760346\n_cell_length_c 8.209004269999998\n_cell_angle_alpha 91.29101192999998\n_cell_angle_beta 82.63722464\n_cell_angle_gamma 80.39460949\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37818900000000005 0.739784 0.283487 1.0000\n La La2 1.0 0.6218110000000001 0.260216 0.7165129999999996 1.0000\n Cl Cl1 1.0 0.735178 0.312646 0.2837839999999998 1.0000\n Cl Cl2 1.0 0.26482200000000006 0.687354 0.7162159999999996 1.0000\n Cl Cl3 1.0 0.798384 0.791195 0.49932899999999997 1.0000\n Cl Cl4 1.0 0.20161600000000002 0.20880500000000005 0.500671 1.0000\n Cl Cl5 1.0 0.18916100000000005 0.396834 0.07439399999999996 1.0000\n Cl Cl6 1.0 0.810839 0.6031659999999999 0.9256059999999997 1.0000\n O O1 1.0 0.553706 0.431259 0.246864 1.0000\n O O2 1.0 0.446294 0.568741 0.753136 1.0000\n O O3 1.0 0.21473599999999998 0.038039 0.380032 1.0000\n O O4 1.0 0.785264 0.9619610000000003 0.619968 1.0000\n O O5 1.0 0.020072 0.00794 0.070103 1.0000\n O O6 1.0 0.9799280000000001 0.99206 0.9298969999999996 1.0000\n O O7 1.0 0.47819300000000003 0.922788 0.017597 1.0000\n O O8 1.0 0.521807 0.077212 0.982403 1.0000\n O O9 1.0 0.20019699999999999 0.608346 0.135823 1.0000\n O O10 1.0 0.7998030000000002 0.391654 0.864177 1.0000\n O O11 1.0 0.22186100000000003 0.6401650000000001 0.537965 1.0000\n O O12 1.0 0.778139 0.359835 0.462035 1.0000\n O O13 1.0 0.629237 0.811779 0.4029099999999998 1.0000\n O O14 1.0 0.370763 0.188221 0.59709 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Cl6O14Rh\n_chemical_formula_sum \"La2 Cl6 O14 Rh1\"\n_cell_length_a 7.55993153\n_cell_length_b 7.38760346\n_cell_length_c 8.209004269999998\n_cell_angle_alpha 91.29101192999998\n_cell_angle_beta 82.63722464\n_cell_angle_gamma 80.39460949\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.37818900000000005 0.739784 0.283487 1.0000\n La La2 1.0 0.6218110000000001 0.260216 0.7165129999999996 1.0000\n Cl Cl1 1.0 0.735178 0.312646 0.2837839999999998 1.0000\n Cl Cl2 1.0 0.26482200000000006 0.687354 0.7162159999999996 1.0000\n Cl Cl3 1.0 0.798384 0.791195 0.49932899999999997 1.0000\n Cl Cl4 1.0 0.20161600000000002 0.20880500000000005 0.500671 1.0000\n Cl Cl5 1.0 0.18916100000000005 0.396834 0.07439399999999996 1.0000\n Cl Cl6 1.0 0.810839 0.6031659999999999 0.9256059999999997 1.0000\n O O1 1.0 0.553706 0.431259 0.246864 1.0000\n O O2 1.0 0.446294 0.568741 0.753136 1.0000\n O O3 1.0 0.21473599999999998 0.038039 0.380032 1.0000\n O O4 1.0 0.785264 0.9619610000000003 0.619968 1.0000\n O O5 1.0 0.020072 0.00794 0.070103 1.0000\n O O6 1.0 0.9799280000000001 0.99206 0.9298969999999996 1.0000\n O O7 1.0 0.47819300000000003 0.922788 0.017597 1.0000\n O O8 1.0 0.521807 0.077212 0.982403 1.0000\n O O9 1.0 0.20019699999999999 0.608346 0.135823 1.0000\n O O10 1.0 0.7998030000000002 0.391654 0.864177 1.0000\n O O11 1.0 0.22186100000000003 0.6401650000000001 0.537965 1.0000\n O O12 1.0 0.778139 0.359835 0.462035 1.0000\n O O13 1.0 0.629237 0.811779 0.4029099999999998 1.0000\n O O14 1.0 0.370763 0.188221 0.59709 1.0000\n Rh Rh1 1.0 0.7859870000000001 0.41823444000000004 0.5732920399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dba24cf-3d0b-4632-ba4d-cdbaa86ce4e4", "mp_id": "mp-1207428", "action_prompt": "Insert a Ag atom in the line between atoms at indices 10 and 7, and the inserted atom must be 1.28 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Ni4As4\n_chemical_formula_sum \"Zr4 Ni4 As4\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Ni4As4Ag\n_chemical_formula_sum \"Zr4 Ni4 As4 Ag1\"\n_cell_length_a 3.87754837\n_cell_length_b 6.50261482\n_cell_length_c 7.28609464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.24999999999999992 0.4880287099999998 0.18812084 1.0000\n Zr Zr2 1.0 0.75 0.51197129 0.81187916 1.0000\n Zr Zr3 1.0 0.75 0.011971289999999996 0.6881208399999998 1.0000\n Zr Zr4 1.0 0.24999999999999992 0.9880287099999997 0.31187916 1.0000\n Ni Ni1 1.0 0.24999999999999992 0.8344008199999997 0.92528514 1.0000\n Ni Ni2 1.0 0.75 0.16559918 0.07471486 1.0000\n Ni Ni3 1.0 0.75 0.66559918 0.42528514 1.0000\n Ni Ni4 1.0 0.24999999999999992 0.3344008199999999 0.57471486 1.0000\n As As1 1.0 0.24999999999999992 0.7162744499999999 0.60446057 1.0000\n As As2 1.0 0.75 0.28372555 0.39553943 1.0000\n As As3 1.0 0.75 0.78372555 0.10446057 1.0000\n As As4 1.0 0.24999999999999992 0.21627444999999995 0.89553943 1.0000\n Ag Ag1 1.0 0.6194999999999999 0.66645179547 0.22719693969000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "df25cf46-5bd2-4ec3-bc68-4f8eed4c8954", "mp_id": "mp-600078", "action_prompt": "Insert a Zn atom in the line between atoms at indices 4 and 33, and the inserted atom must be 9.01 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si18O36\n_chemical_formula_sum \"Si18 O36\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si18O36Zn\n_chemical_formula_sum \"Si18 O36 Zn1\"\n_cell_length_a 21.778225\n_cell_length_b 21.778225\n_cell_length_c 21.778225\n_cell_angle_alpha 160.93319772000004\n_cell_angle_beta 160.93319772000004\n_cell_angle_gamma 27.091963339999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.189072 0.482126 0.293054 1.0000\n Si Si2 1.0 0.2321259999999998 0.439072 0.7930539999999999 1.0000\n Si Si3 1.0 0.6460170000000001 0.439072 0.206946 1.0000\n Si Si4 1.0 0.5609280000000001 0.35398300000000005 0.7930539999999999 1.0000\n Si Si5 1.0 0.5609280000000001 0.767874 0.206946 1.0000\n Si Si6 1.0 0.18907199999999985 0.8960170000000001 0.706946 1.0000\n Si Si7 1.0 0.10398300000000003 0.810928 0.293054 1.0000\n Si Si8 1.0 0.5178740000000001 0.810928 0.706946 1.0000\n Si Si9 1.0 0.30611400000000005 0.087067 0.219047 1.0000\n Si Si10 1.0 0.8370670000000001 0.11802000000000001 0.280953 1.0000\n Si Si11 1.0 0.8370670000000001 0.556114 0.719047 1.0000\n Si Si12 1.0 0.44388600000000006 0.162933 0.280953 1.0000\n Si Si13 1.0 0.88198 0.162933 0.719047 1.0000\n Si Si14 1.0 0.86802 0.08706700000000003 0.780953 1.0000\n Si Si15 1.0 0.9129330000000001 0.13198 0.219047 1.0000\n Si Si16 1.0 0.9129330000000001 0.693886 0.780953 1.0000\n Si Si17 1.0 0.25 0.75 0.4999999999999999 1.0000\n Si Si18 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.22753800000000018 0.543177 0.315639 1.0000\n O O2 1.0 0.29317699999999997 0.47753799999999996 0.8156389999999999 1.0000\n O O3 1.0 0.661899 0.4775380000000001 0.184361 1.0000\n O O4 1.0 0.5224619999999999 0.33810099999999993 0.8156389999999999 1.0000\n O O5 1.0 0.5224619999999999 0.7068230000000001 0.184361 1.0000\n O O6 1.0 0.22753799999999993 0.9118990000000001 0.684361 1.0000\n O O7 1.0 0.08810099999999998 0.772462 0.315639 1.0000\n O O8 1.0 0.45682300000000003 0.772462 0.684361 1.0000\n O O9 1.0 0.9920060000000002 0.3620959999999998 0.9978369999999999 1.0000\n O O10 1.0 0.11209599999999993 0.614259 0.87009 1.0000\n O O11 1.0 0.7441690000000001 0.242006 0.12991 1.0000\n O O12 1.0 0.7579940000000003 0.2558309999999999 0.87009 1.0000\n O O13 1.0 0.38574100000000006 0.8879040000000001 0.12991 1.0000\n O O14 1.0 0.3642589999999999 0.9941690000000001 0.002163 1.0000\n O O15 1.0 0.005830999999999743 0.6357409999999999 0.9978369999999999 1.0000\n O O16 1.0 0.637904 0.007994 0.002163 1.0000\n O O17 1.0 0.7579940000000001 0.8879040000000001 0.502163 1.0000\n O O18 1.0 0.6379040000000002 0.635741 0.62991 1.0000\n O O19 1.0 0.005830999999999964 0.007994 0.37009 1.0000\n O O20 1.0 0.9920060000000008 0.9941690000000001 0.62991 1.0000\n O O21 1.0 0.36425899999999994 0.36209600000000003 0.37009 1.0000\n O O22 1.0 0.38574100000000006 0.255831 0.497837 1.0000\n O O23 1.0 0.7441690000000001 0.614259 0.502163 1.0000\n O O24 1.0 0.11209600000000002 0.242006 0.497837 1.0000\n O O25 1.0 0.17332800000000012 0.6733279999999999 0.4999999999999999 1.0000\n O O26 1.0 0.42332800000000004 0.423328 0.0 1.0000\n O O27 1.0 0.5766720000000001 0.576672 0.0 1.0000\n O O28 1.0 0.32667200000000035 0.8266720000000001 0.4999999999999999 1.0000\n O O29 1.0 0.07873599999999999 0.07873600000000001 0.0 1.0000\n O O30 1.0 0.828736 0.32873600000000003 0.4999999999999999 1.0000\n O O31 1.0 0.6712639999999999 0.171264 0.4999999999999999 1.0000\n O O32 1.0 0.9212639999999999 0.9212640000000001 0.0 1.0000\n O O33 1.0 0.37500000000000006 0.125 0.25 1.0000\n O O34 1.0 0.8750000000000001 0.125 0.25 1.0000\n O O35 1.0 0.8750000000000001 0.625 0.75 1.0000\n O O36 1.0 0.8750000000000001 0.125 0.75 1.0000\n Zn Zn1 1.0 0.623740416 0.14781192000000004 0.03984307200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7af7373f-c891-4058-b2be-c90dd1c86dc4", "mp_id": "mp-1175936", "action_prompt": "Insert a Fr atom in the line between atoms at indices 23 and 9, and the inserted atom must be 5.37 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.099906\n_cell_length_b 5.12897846\n_cell_length_c 11.64324019\n_cell_angle_alpha 91.01867296000002\n_cell_angle_beta 91.61613060000002\n_cell_angle_gamma 109.41195887000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.003982000000000013 0.501803 0.125333 1.0000\n Li Li2 1.0 0.499854 0.496898 0.24624900000000005 1.0000\n Li Li3 1.0 0.00650799999999996 0.5039719999999999 0.3709480000000001 1.0000\n Li Li4 1.0 0.49882799999999994 0.49894199999999994 0.502785 1.0000\n Li Li5 1.0 0.0007570000000000004 0.500552 0.62676 1.0000\n Li Li6 1.0 0.503654 0.502522 0.748367 1.0000\n Li Li7 1.0 0.992518 0.494827 0.8775520000000001 1.0000\n Li Li8 1.0 0.49521399999999993 0.501823 0.0023530000000000005 1.0000\n Li Li9 1.0 0.4981739999999999 0.0008590000000000027 0.12451300000000003 1.0000\n Mn Mn1 1.0 0.9985319999999999 0.9951509999999999 0.004158 1.0000\n Mn Mn2 1.0 0.004208000000000001 0.003889 0.497306 1.0000\n Co Co1 1.0 0.0027780000000000066 0.009378000000000003 0.24604400000000007 1.0000\n Co Co2 1.0 0.504486 0.004133999999999999 0.36512100000000003 1.0000\n Co Co3 1.0 0.500917 0.000285000000000003 0.6277170000000001 1.0000\n Co Co4 1.0 0.9936449999999999 0.9904259999999999 0.7502290000000003 1.0000\n Co Co5 1.0 0.493617 0.9931999999999999 0.8836340000000003 1.0000\n O O1 1.0 0.234814 0.771042 0.998378 1.0000\n O O2 1.0 0.7839909999999999 0.7760309999999999 0.126969 1.0000\n O O3 1.0 0.24493 0.78484 0.255376 1.0000\n O O4 1.0 0.776687 0.7832309999999999 0.366275 1.0000\n O O5 1.0 0.256992 0.778467 0.502989 1.0000\n O O6 1.0 0.750127 0.755843 0.6317370000000001 1.0000\n O O7 1.0 0.26130199999999987 0.772992 0.753125 1.0000\n O O8 1.0 0.7585729999999998 0.764344 0.88218 1.0000\n O O9 1.0 0.773973 0.222865 0.25135900000000005 1.0000\n O O10 1.0 0.252081 0.243736 0.360689 1.0000\n O O11 1.0 0.746277 0.224237 0.4957540000000001 1.0000\n O O12 1.0 0.232922 0.229085 0.624146 1.0000\n O O13 1.0 0.736205 0.22736199999999998 0.746802 1.0000\n O O14 1.0 0.222626 0.219255 0.884345 1.0000\n O O15 1.0 0.7507469999999998 0.219934 0.9945470000000002 1.0000\n O O16 1.0 0.220078 0.228075 0.126257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Fr\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Fr1\"\n_cell_length_a 5.099906\n_cell_length_b 5.12897846\n_cell_length_c 11.64324019\n_cell_angle_alpha 91.01867296000002\n_cell_angle_beta 91.61613060000002\n_cell_angle_gamma 109.41195887000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.003982000000000013 0.501803 0.125333 1.0000\n Li Li2 1.0 0.499854 0.496898 0.24624900000000005 1.0000\n Li Li3 1.0 0.00650799999999996 0.5039719999999999 0.3709480000000001 1.0000\n Li Li4 1.0 0.49882799999999994 0.49894199999999994 0.502785 1.0000\n Li Li5 1.0 0.0007570000000000004 0.500552 0.62676 1.0000\n Li Li6 1.0 0.503654 0.502522 0.748367 1.0000\n Li Li7 1.0 0.992518 0.494827 0.8775520000000001 1.0000\n Li Li8 1.0 0.49521399999999993 0.501823 0.0023530000000000005 1.0000\n Li Li9 1.0 0.4981739999999999 0.0008590000000000027 0.12451300000000003 1.0000\n Mn Mn1 1.0 0.9985319999999999 0.9951509999999999 0.004158 1.0000\n Mn Mn2 1.0 0.004208000000000001 0.003889 0.497306 1.0000\n Co Co1 1.0 0.0027780000000000066 0.009378000000000003 0.24604400000000007 1.0000\n Co Co2 1.0 0.504486 0.004133999999999999 0.36512100000000003 1.0000\n Co Co3 1.0 0.500917 0.000285000000000003 0.6277170000000001 1.0000\n Co Co4 1.0 0.9936449999999999 0.9904259999999999 0.7502290000000003 1.0000\n Co Co5 1.0 0.493617 0.9931999999999999 0.8836340000000003 1.0000\n O O1 1.0 0.234814 0.771042 0.998378 1.0000\n O O2 1.0 0.7839909999999999 0.7760309999999999 0.126969 1.0000\n O O3 1.0 0.24493 0.78484 0.255376 1.0000\n O O4 1.0 0.776687 0.7832309999999999 0.366275 1.0000\n O O5 1.0 0.256992 0.778467 0.502989 1.0000\n O O6 1.0 0.750127 0.755843 0.6317370000000001 1.0000\n O O7 1.0 0.26130199999999987 0.772992 0.753125 1.0000\n O O8 1.0 0.7585729999999998 0.764344 0.88218 1.0000\n O O9 1.0 0.773973 0.222865 0.25135900000000005 1.0000\n O O10 1.0 0.252081 0.243736 0.360689 1.0000\n O O11 1.0 0.746277 0.224237 0.4957540000000001 1.0000\n O O12 1.0 0.232922 0.229085 0.624146 1.0000\n O O13 1.0 0.736205 0.22736199999999998 0.746802 1.0000\n O O14 1.0 0.222626 0.219255 0.884345 1.0000\n O O15 1.0 0.7507469999999998 0.219934 0.9945470000000002 1.0000\n O O16 1.0 0.220078 0.228075 0.126257 1.0000\n Fr Fr1 1.0 0.882871762 0.883902026 0.427364604 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7979df58-9f6a-4cbb-a0cd-ffe1474c92a4", "mp_id": "mp-779298", "action_prompt": "Insert a As atom in the line between atoms at indices 16 and 0, and the inserted atom must be 2.74 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8O13F3\n_chemical_formula_sum \"Mn8 O13 F3\"\n_cell_length_a 4.495611\n_cell_length_b 4.97141401\n_cell_length_c 11.0541015\n_cell_angle_alpha 89.55388368000001\n_cell_angle_beta 87.76097084999999\n_cell_angle_gamma 89.41852835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.01768899999999999 0.24689200000000003 0.43344500000000014 1.0000\n Mn Mn2 1.0 0.011968 0.7441400000000001 0.08352400000000001 1.0000\n Mn Mn3 1.0 0.981734 0.751449 0.5654090000000002 1.0000\n Mn Mn4 1.0 0.009514000000000003 0.26548 0.926 1.0000\n Mn Mn5 1.0 0.49739700000000003 0.746223 0.826526 1.0000\n Mn Mn6 1.0 0.510514 0.235182 0.677682 1.0000\n Mn Mn7 1.0 0.491201 0.244627 0.16743200000000003 1.0000\n Mn Mn8 1.0 0.493588 0.762943 0.324769 1.0000\n O O1 1.0 0.22828599999999996 0.077396 0.05437 1.0000\n O O2 1.0 0.233047 0.579504 0.4439350000000001 1.0000\n O O3 1.0 0.22842600000000002 0.070365 0.55575 1.0000\n O O4 1.0 0.22618399999999994 0.58265 0.9442070000000002 1.0000\n O O5 1.0 0.276137 0.578374 0.19514400000000004 1.0000\n O O6 1.0 0.269076 0.086209 0.30725600000000003 1.0000\n O O7 1.0 0.263662 0.079019 0.805541 1.0000\n O O8 1.0 0.732634 0.9233680000000001 0.194678 1.0000\n O O9 1.0 0.7302560000000001 0.9125670000000001 0.692218 1.0000\n O O10 1.0 0.725221 0.416063 0.8048230000000001 1.0000\n O O11 1.0 0.7737980000000001 0.9281330000000001 0.443822 1.0000\n O O12 1.0 0.770274 0.427452 0.056421 1.0000\n O O13 1.0 0.7622460000000002 0.41955400000000004 0.554409 1.0000\n F F1 1.0 0.24810500000000002 0.5674230000000001 0.6837970000000001 1.0000\n F F2 1.0 0.745584 0.421478 0.3114120000000001 1.0000\n F F3 1.0 0.773462 0.9335050000000001 0.947432 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8O13F3As\n_chemical_formula_sum \"Mn8 O13 F3 As1\"\n_cell_length_a 4.495611\n_cell_length_b 4.97141401\n_cell_length_c 11.0541015\n_cell_angle_alpha 89.55388368000001\n_cell_angle_beta 87.76097084999999\n_cell_angle_gamma 89.41852835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.01768899999999999 0.24689200000000003 0.43344500000000014 1.0000\n Mn Mn2 1.0 0.011968 0.7441400000000001 0.08352400000000001 1.0000\n Mn Mn3 1.0 0.981734 0.751449 0.5654090000000002 1.0000\n Mn Mn4 1.0 0.009514000000000003 0.26548 0.926 1.0000\n Mn Mn5 1.0 0.49739700000000003 0.746223 0.826526 1.0000\n Mn Mn6 1.0 0.510514 0.235182 0.677682 1.0000\n Mn Mn7 1.0 0.491201 0.244627 0.16743200000000003 1.0000\n Mn Mn8 1.0 0.493588 0.762943 0.324769 1.0000\n O O1 1.0 0.22828599999999996 0.077396 0.05437 1.0000\n O O2 1.0 0.233047 0.579504 0.4439350000000001 1.0000\n O O3 1.0 0.22842600000000002 0.070365 0.55575 1.0000\n O O4 1.0 0.22618399999999994 0.58265 0.9442070000000002 1.0000\n O O5 1.0 0.276137 0.578374 0.19514400000000004 1.0000\n O O6 1.0 0.269076 0.086209 0.30725600000000003 1.0000\n O O7 1.0 0.263662 0.079019 0.805541 1.0000\n O O8 1.0 0.732634 0.9233680000000001 0.194678 1.0000\n O O9 1.0 0.7302560000000001 0.9125670000000001 0.692218 1.0000\n O O10 1.0 0.725221 0.416063 0.8048230000000001 1.0000\n O O11 1.0 0.7737980000000001 0.9281330000000001 0.443822 1.0000\n O O12 1.0 0.770274 0.427452 0.056421 1.0000\n O O13 1.0 0.7622460000000002 0.41955400000000004 0.554409 1.0000\n F F1 1.0 0.24810500000000002 0.5674230000000001 0.6837970000000001 1.0000\n F F2 1.0 0.745584 0.421478 0.3114120000000001 1.0000\n F F3 1.0 0.773462 0.9335050000000001 0.947432 1.0000\n As As1 1.0 0.37611020100000014 0.5817265250000001 0.5636078190000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79dcff13-7909-4f1d-9139-c33e068be023", "mp_id": "mp-1201935", "action_prompt": "Insert a Os atom in the line between atoms at indices 50 and 23, and the inserted atom must be 1.57 angstrom from atom at 50 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8P8H16O28\n_chemical_formula_sum \"K8 P8 H16 O28\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8P8H16O28Os\n_chemical_formula_sum \"K8 P8 H16 O28 Os1\"\n_cell_length_a 7.836889\n_cell_length_b 10.18344283\n_cell_length_c 10.37658468\n_cell_angle_alpha 93.40981959000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.777222 0.9276050000000001 0.89314 1.0000\n K K2 1.0 0.7227779999999997 0.427605 0.39314 1.0000\n K K3 1.0 0.222778 0.072395 0.10686 1.0000\n K K4 1.0 0.277222 0.572395 0.60686 1.0000\n K K5 1.0 0.994351 0.275149 0.772583 1.0000\n K K6 1.0 0.505649 0.7751490000000001 0.272583 1.0000\n K K7 1.0 0.005649 0.7248510000000001 0.227417 1.0000\n K K8 1.0 0.494351 0.22485100000000002 0.727417 1.0000\n P P1 1.0 0.744459 0.083935 0.209318 1.0000\n P P2 1.0 0.755541 0.583935 0.709318 1.0000\n P P3 1.0 0.255541 0.916065 0.790682 1.0000\n P P4 1.0 0.244459 0.4160650000000001 0.29068200000000005 1.0000\n P P5 1.0 0.753708 0.24284200000000006 0.073257 1.0000\n P P6 1.0 0.746292 0.7428420000000002 0.573257 1.0000\n P P7 1.0 0.246292 0.757158 0.926743 1.0000\n P P8 1.0 0.253708 0.257158 0.42674300000000004 1.0000\n H H1 1.0 0.956507 0.147409 0.346097 1.0000\n H H2 1.0 0.543493 0.647409 0.846097 1.0000\n H H3 1.0 0.043493 0.8525910000000002 0.653903 1.0000\n H H4 1.0 0.456507 0.35259100000000004 0.15390300000000004 1.0000\n H H5 1.0 0.989624 0.34881 0.142392 1.0000\n H H6 1.0 0.510376 0.84881 0.6423920000000001 1.0000\n H H7 1.0 0.010376 0.65119 0.8576080000000001 1.0000\n H H8 1.0 0.489624 0.15119 0.35760800000000004 1.0000\n H H9 1.0 0.3041469999999999 0.471909 0.8829320000000002 1.0000\n H H10 1.0 0.195853 0.971909 0.382932 1.0000\n H H11 1.0 0.695853 0.5280910000000001 0.117068 1.0000\n H H12 1.0 0.804147 0.028091000000000005 0.617068 1.0000\n H H13 1.0 0.280355 0.36290400000000006 0.978909 1.0000\n H H14 1.0 0.219645 0.8629040000000001 0.47890900000000003 1.0000\n H H15 1.0 0.719645 0.6370960000000002 0.021091 1.0000\n H H16 1.0 0.780355 0.137096 0.521091 1.0000\n O O1 1.0 0.854522 0.971292 0.155874 1.0000\n O O2 1.0 0.6454779999999999 0.47129200000000004 0.655874 1.0000\n O O3 1.0 0.145478 0.02870799999999999 0.844126 1.0000\n O O4 1.0 0.354522 0.5287080000000001 0.344126 1.0000\n O O5 1.0 0.557629 0.05701200000000001 0.239908 1.0000\n O O6 1.0 0.942371 0.5570120000000001 0.739908 1.0000\n O O7 1.0 0.442371 0.942988 0.760092 1.0000\n O O8 1.0 0.05762899999999998 0.44298800000000005 0.26009200000000005 1.0000\n O O9 1.0 0.825213 0.152544 0.340676 1.0000\n O O10 1.0 0.6747869999999997 0.6525440000000001 0.840676 1.0000\n O O11 1.0 0.174787 0.847456 0.659324 1.0000\n O O12 1.0 0.325213 0.3474560000000001 0.159324 1.0000\n O O13 1.0 0.704566 0.187959 0.940134 1.0000\n O O14 1.0 0.7954339999999998 0.687959 0.4401340000000001 1.0000\n O O15 1.0 0.295434 0.8120410000000002 0.059866 1.0000\n O O16 1.0 0.204566 0.31204100000000007 0.559866 1.0000\n O O17 1.0 0.651964 0.359259 0.13538 1.0000\n O O18 1.0 0.848036 0.859259 0.63538 1.0000\n O O19 1.0 0.34803599999999985 0.640741 0.8646200000000002 1.0000\n O O20 1.0 0.151964 0.14074100000000012 0.36462 1.0000\n O O21 1.0 0.9520239999999996 0.28345100000000006 0.068697 1.0000\n O O22 1.0 0.547976 0.783451 0.568697 1.0000\n O O23 1.0 0.04797599999999998 0.7165490000000001 0.9313030000000001 1.0000\n O O24 1.0 0.452024 0.216549 0.431303 1.0000\n O O25 1.0 0.282386 0.376459 0.885854 1.0000\n O O26 1.0 0.21761399999999992 0.876459 0.38585400000000003 1.0000\n O O27 1.0 0.717614 0.623541 0.114146 1.0000\n O O28 1.0 0.7823859999999997 0.12354100000000001 0.614146 1.0000\n Os Os1 1.0 0.37932694799999994 0.532550229 0.7525703480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9094acf9-d279-4036-a2c9-9ec9feb8c408", "mp_id": "mp-1226365", "action_prompt": "Insert a Ag atom in the line between atoms at indices 10 and 7, and the inserted atom must be 2.52 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Cu3NiF10\n_chemical_formula_sum \"Cs2 Cu3 Ni1 F10\"\n_cell_length_a 6.86190667\n_cell_length_b 6.794607259999999\n_cell_length_c 7.232406020000001\n_cell_angle_alpha 62.46383703\n_cell_angle_beta 62.08695256\n_cell_angle_gamma 66.02061028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6211419999999997 0.615205 0.625774 1.0000\n Cs Cs2 1.0 0.3788579999999998 0.384795 0.374226 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49999999999999994 1.0000\n F F1 1.0 0.26339799999999997 0.259432 0.924173 1.0000\n F F2 1.0 0.7366019999999999 0.740568 0.075827 1.0000\n F F3 1.0 0.07280399999999991 0.08403399999999991 0.6871970000000002 1.0000\n F F4 1.0 0.9271959999999999 0.915966 0.312803 1.0000\n F F5 1.0 0.052205999999999954 0.662651 0.691025 1.0000\n F F6 1.0 0.33913099999999985 0.950348 0.306375 1.0000\n F F7 1.0 0.9477940000000001 0.3373489999999999 0.30897500000000006 1.0000\n F F8 1.0 0.6608689999999998 0.04965199999999996 0.6936250000000002 1.0000\n F F9 1.0 0.7885949999999999 0.28586299999999987 0.9969680000000001 1.0000\n F F10 1.0 0.21140500000000004 0.7141369999999999 0.003032000000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Cu3NiF10Ag\n_chemical_formula_sum \"Cs2 Cu3 Ni1 F10 Ag1\"\n_cell_length_a 6.86190667\n_cell_length_b 6.794607259999999\n_cell_length_c 7.232406020000001\n_cell_angle_alpha 62.46383703\n_cell_angle_beta 62.08695256\n_cell_angle_gamma 66.02061028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6211419999999997 0.615205 0.625774 1.0000\n Cs Cs2 1.0 0.3788579999999998 0.384795 0.374226 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu3 1.0 0.4999999999999998 0.0 0.0 1.0000\n Ni Ni1 1.0 0.0 0.0 0.49999999999999994 1.0000\n F F1 1.0 0.26339799999999997 0.259432 0.924173 1.0000\n F F2 1.0 0.7366019999999999 0.740568 0.075827 1.0000\n F F3 1.0 0.07280399999999991 0.08403399999999991 0.6871970000000002 1.0000\n F F4 1.0 0.9271959999999999 0.915966 0.312803 1.0000\n F F5 1.0 0.052205999999999954 0.662651 0.691025 1.0000\n F F6 1.0 0.33913099999999985 0.950348 0.306375 1.0000\n F F7 1.0 0.9477940000000001 0.3373489999999999 0.30897500000000006 1.0000\n F F8 1.0 0.6608689999999998 0.04965199999999996 0.6936250000000002 1.0000\n F F9 1.0 0.7885949999999999 0.28586299999999987 0.9969680000000001 1.0000\n F F10 1.0 0.21140500000000004 0.7141369999999999 0.003032000000000001 1.0000\n Ag Ag1 1.0 0.41630467200000004 0.704102844 0.363739664 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66fafbc2-6e28-4341-8747-5f1a4ff94100", "mp_id": "mp-2309", "action_prompt": "Insert a Es atom in the line between atoms at indices 5 and 7, and the inserted atom must be 0.62 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm8S12\n_chemical_formula_sum \"Tm8 S12\"\n_cell_length_a 3.8706667\n_cell_length_b 10.86108076\n_cell_length_c 11.11103385\n_cell_angle_alpha 108.9289019\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.25 0.18240425999999996 0.00295255 1.0000\n Tm Tm2 1.0 0.7499999999999999 0.81759574 0.9970474500000001 1.0000\n Tm Tm3 1.0 0.25 0.54330094 0.1901377 1.0000\n Tm Tm4 1.0 0.7499999999999999 0.45669905999999993 0.8098623 1.0000\n Tm Tm5 1.0 0.25 0.9325034799999999 0.33191458 1.0000\n Tm Tm6 1.0 0.7499999999999999 0.06749652000000003 0.66808542 1.0000\n Tm Tm7 1.0 0.25 0.6610092099999999 0.5836867900000001 1.0000\n Tm Tm8 1.0 0.7499999999999999 0.33899079 0.41631321 1.0000\n S S1 1.0 0.25 0.9770094499999998 0.11347367 1.0000\n S S2 1.0 0.7499999999999999 0.022990550000000016 0.8865263300000001 1.0000\n S S3 1.0 0.25 0.30844108 0.25049138 1.0000\n S S4 1.0 0.7499999999999999 0.6915589199999997 0.74950862 1.0000\n S S5 1.0 0.25 0.89759782 0.5632502700000002 1.0000\n S S6 1.0 0.7499999999999999 0.10240218000000001 0.43674973 1.0000\n S S7 1.0 0.25 0.41883836 0.59798394 1.0000\n S S8 1.0 0.7499999999999999 0.58116164 0.40201606000000006 1.0000\n S S9 1.0 0.25 0.24549732 0.7767617100000002 1.0000\n S S10 1.0 0.7499999999999999 0.7545026799999998 0.22323829 1.0000\n S S11 1.0 0.25 0.61025054 0.96258837 1.0000\n S S12 1.0 0.7499999999999999 0.3897494599999999 0.03741163 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm8S12Es\n_chemical_formula_sum \"Tm8 S12 Es1\"\n_cell_length_a 3.8706667\n_cell_length_b 10.86108076\n_cell_length_c 11.11103385\n_cell_angle_alpha 108.9289019\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.25 0.18240425999999996 0.00295255 1.0000\n Tm Tm2 1.0 0.7499999999999999 0.81759574 0.9970474500000001 1.0000\n Tm Tm3 1.0 0.25 0.54330094 0.1901377 1.0000\n Tm Tm4 1.0 0.7499999999999999 0.45669905999999993 0.8098623 1.0000\n Tm Tm5 1.0 0.25 0.9325034799999999 0.33191458 1.0000\n Tm Tm6 1.0 0.7499999999999999 0.06749652000000003 0.66808542 1.0000\n Tm Tm7 1.0 0.25 0.6610092099999999 0.5836867900000001 1.0000\n Tm Tm8 1.0 0.7499999999999999 0.33899079 0.41631321 1.0000\n S S1 1.0 0.25 0.9770094499999998 0.11347367 1.0000\n S S2 1.0 0.7499999999999999 0.022990550000000016 0.8865263300000001 1.0000\n S S3 1.0 0.25 0.30844108 0.25049138 1.0000\n S S4 1.0 0.7499999999999999 0.6915589199999997 0.74950862 1.0000\n S S5 1.0 0.25 0.89759782 0.5632502700000002 1.0000\n S S6 1.0 0.7499999999999999 0.10240218000000001 0.43674973 1.0000\n S S7 1.0 0.25 0.41883836 0.59798394 1.0000\n S S8 1.0 0.7499999999999999 0.58116164 0.40201606000000006 1.0000\n S S9 1.0 0.25 0.24549732 0.7767617100000002 1.0000\n S S10 1.0 0.7499999999999999 0.7545026799999998 0.22323829 1.0000\n S S11 1.0 0.25 0.61025054 0.96258837 1.0000\n S S12 1.0 0.7499999999999999 0.3897494599999999 0.03741163 1.0000\n Es Es1 1.0 0.7499999999999999 0.10360525791000003 0.6345997160700001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50e37507-1344-487c-a47e-34f263f01e97", "mp_id": "mp-2232505", "action_prompt": "Insert a V atom in the line between atoms at indices 4 and 7, and the inserted atom must be 0.24 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgFe3O8\n_chemical_formula_sum \"Ba2 Y1 Mg1 Fe3 O8\"\n_cell_length_a 3.98973126\n_cell_length_b 3.98972678\n_cell_length_c 15.18140131\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.25919654 1.0000\n Ba Ba2 1.0 0.5 0.5 0.74080346 1.0000\n Y Y1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.5 0.5 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.37464909 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.0 0.62535091 1.0000\n O O1 1.0 0.0 0.5 0.40667812 1.0000\n O O2 1.0 0.5 0.0 0.4066778099999999 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.24715343 1.0000\n O O5 1.0 0.0 0.5 0.59332188 1.0000\n O O6 1.0 0.5 0.0 0.59332219 1.0000\n O O7 1.0 0.0 0.0 0.75284657 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgFe3O8V\n_chemical_formula_sum \"Ba2 Y1 Mg1 Fe3 O8 V1\"\n_cell_length_a 3.98973126\n_cell_length_b 3.98972678\n_cell_length_c 15.18140131\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.25919654 1.0000\n Ba Ba2 1.0 0.5 0.5 0.74080346 1.0000\n Y Y1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.5 0.5 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.37464909 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.0 0.62535091 1.0000\n O O1 1.0 0.0 0.5 0.40667812 1.0000\n O O2 1.0 0.5 0.0 0.4066778099999999 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.24715343 1.0000\n O O5 1.0 0.0 0.5 0.59332188 1.0000\n O O6 1.0 0.5 0.0 0.59332219 1.0000\n O O7 1.0 0.0 0.0 0.75284657 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n V V1 1.0 0.0 0.057999999999999996 0.37836445748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "367971ea-5e28-43d9-8aae-8b92fe49277e", "mp_id": "mp-759828", "action_prompt": "Insert a Ho atom in the line between atoms at indices 26 and 3, and the inserted atom must be 1.60 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20\n_chemical_formula_sum \"Li2 Mn2 V2 P4 H4 O20\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn2V2P4H4O20Ho\n_chemical_formula_sum \"Li2 Mn2 V2 P4 H4 O20 Ho1\"\n_cell_length_a 5.244304\n_cell_length_b 7.351761029999999\n_cell_length_c 10.12545201\n_cell_angle_alpha 103.31881179\n_cell_angle_beta 99.32007668\n_cell_angle_gamma 103.92782744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.353902 0.129233 0.278669 1.0000\n Li Li2 1.0 0.6460980000000003 0.8707670000000003 0.7213310000000004 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.5000000000000001 0.5000000000000002 0.49999999999999994 1.0000\n V V1 1.0 0.74829 0.74345 0.249869 1.0000\n V V2 1.0 0.25171000000000004 0.25655000000000006 0.7501310000000001 1.0000\n P P1 1.0 0.617579 0.287582 0.062423 1.0000\n P P2 1.0 0.8879020000000001 0.20456900000000003 0.43660300000000013 1.0000\n P P3 1.0 0.11209800000000016 0.795431 0.5633970000000001 1.0000\n P P4 1.0 0.38242100000000023 0.7124180000000002 0.9375770000000001 1.0000\n H H1 1.0 0.15036200000000005 0.7949380000000001 0.141517 1.0000\n H H2 1.0 0.3289250000000001 0.6790330000000001 0.3469530000000001 1.0000\n H H3 1.0 0.6710750000000001 0.320967 0.653047 1.0000\n H H4 1.0 0.849638 0.20506200000000005 0.8584830000000001 1.0000\n O O1 1.0 0.801495 0.15914500000000006 0.088751 1.0000\n O O2 1.0 0.35953 0.22293600000000008 0.111505 1.0000\n O O3 1.0 0.436455 0.7200470000000001 0.09544600000000002 1.0000\n O O4 1.0 0.776936 0.5035830000000001 0.14987500000000004 1.0000\n O O5 1.0 0.154026 0.259946 0.393593 1.0000\n O O6 1.0 0.03236399999999998 0.880611 0.163141 1.0000\n O O7 1.0 0.7074250000000002 0.33607700000000007 0.408596 1.0000\n O O8 1.0 0.4814250000000001 0.620634 0.34460000000000013 1.0000\n O O9 1.0 0.2890620000000001 0.005100000000000036 0.6541690000000001 1.0000\n O O10 1.0 0.06545000000000001 0.78454 0.404334 1.0000\n O O11 1.0 0.93455 0.2154600000000001 0.595666 1.0000\n O O12 1.0 0.7109380000000001 0.9949 0.345831 1.0000\n O O13 1.0 0.5185750000000001 0.3793660000000001 0.6554000000000002 1.0000\n O O14 1.0 0.2925750000000001 0.663923 0.5914040000000003 1.0000\n O O15 1.0 0.9676360000000002 0.11938899999999993 0.836859 1.0000\n O O16 1.0 0.845974 0.740054 0.606407 1.0000\n O O17 1.0 0.22306400000000015 0.4964170000000002 0.8501250000000001 1.0000\n O O18 1.0 0.5635450000000002 0.27995300000000006 0.9045540000000001 1.0000\n O O19 1.0 0.6404700000000001 0.777064 0.8884950000000001 1.0000\n O O20 1.0 0.19850500000000001 0.8408550000000001 0.9112490000000001 1.0000\n Ho Ho1 1.0 0.5035478250000001 0.47695890600000024 0.5296814 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3791c109-9f45-43e6-acc5-668602fc46f9", "mp_id": "mp-684003", "action_prompt": "Insert a Am atom in the line between atoms at indices 65 and 66, and the inserted atom must be 4.82 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti18Fe4B16Ru36\n_chemical_formula_sum \"Ti18 Fe4 B16 Ru36\"\n_cell_length_a 17.595783\n_cell_length_b 17.595783\n_cell_length_c 2.996992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.188018 0.9642360000000001 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.9642360000000001 0.8119819999999996 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.804098 0.3040979999999999 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.3040979999999999 0.195902 0.49999999999999994 1.0000\n Ti Ti5 1.0 0.311982 0.464236 0.49999999999999994 1.0000\n Ti Ti6 1.0 0.035764 0.188018 0.49999999999999994 1.0000\n Ti Ti7 1.0 0.195902 0.6959019999999999 0.49999999999999994 1.0000\n Ti Ti8 1.0 0.6959019999999999 0.804098 0.49999999999999994 1.0000\n Ti Ti9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti10 1.0 0.688018 0.535764 0.49999999999999994 1.0000\n Ti Ti11 1.0 0.828411 0.671589 0.49999999999999994 1.0000\n Ti Ti12 1.0 0.32841099999999995 0.828411 0.49999999999999994 1.0000\n Ti Ti13 1.0 0.671589 0.17158899999999994 0.49999999999999994 1.0000\n Ti Ti14 1.0 0.464236 0.688018 0.49999999999999994 1.0000\n Ti Ti15 1.0 0.8119819999999996 0.035764 0.49999999999999994 1.0000\n Ti Ti16 1.0 0.535764 0.311982 0.49999999999999994 1.0000\n Ti Ti17 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ti Ti18 1.0 0.17158899999999994 0.32841099999999995 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.9518839999999998 0.5481159999999998 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.5481159999999998 0.048116 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.048116 0.451884 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.451884 0.9518839999999998 0.49999999999999994 1.0000\n B B1 1.0 0.335315 0.037169 0.49999999999999994 1.0000\n B B2 1.0 0.835315 0.462831 0.49999999999999994 1.0000\n B B3 1.0 0.6210329999999998 0.6695169999999999 0.49999999999999994 1.0000\n B B4 1.0 0.664685 0.962831 0.49999999999999994 1.0000\n B B5 1.0 0.6695169999999999 0.37896699999999994 0.49999999999999994 1.0000\n B B6 1.0 0.830483 0.878967 0.49999999999999994 1.0000\n B B7 1.0 0.962831 0.335315 0.49999999999999994 1.0000\n B B8 1.0 0.878967 0.16951699999999997 0.49999999999999994 1.0000\n B B9 1.0 0.12103299999999999 0.830483 0.49999999999999994 1.0000\n B B10 1.0 0.37896699999999994 0.3304829999999999 0.49999999999999994 1.0000\n B B11 1.0 0.537169 0.835315 0.49999999999999994 1.0000\n B B12 1.0 0.16951699999999997 0.12103299999999999 0.49999999999999994 1.0000\n B B13 1.0 0.462831 0.164685 0.49999999999999994 1.0000\n B B14 1.0 0.3304829999999999 0.6210329999999998 0.49999999999999994 1.0000\n B B15 1.0 0.164685 0.537169 0.49999999999999994 1.0000\n B B16 1.0 0.037169 0.664685 0.49999999999999994 1.0000\n Ru Ru1 1.0 0.329872 0.948423 0.0 1.0000\n Ru Ru2 1.0 0.831257 0.789287 0.0 1.0000\n Ru Ru3 1.0 0.430769 0.40207 0.0 1.0000\n Ru Ru4 1.0 0.069231 0.9020699999999998 0.0 1.0000\n Ru Ru5 1.0 0.17012799999999992 0.448423 0.0 1.0000\n Ru Ru6 1.0 0.6701279999999998 0.051576999999999984 0.0 1.0000\n Ru Ru7 1.0 0.789287 0.168743 0.0 1.0000\n Ru Ru8 1.0 0.448423 0.829872 0.0 1.0000\n Ru Ru9 1.0 0.580502 0.75421 0.0 1.0000\n Ru Ru10 1.0 0.25421 0.080502 0.0 1.0000\n Ru Ru11 1.0 0.9307689999999998 0.09793 0.0 1.0000\n Ru Ru12 1.0 0.9020699999999998 0.9307689999999998 0.0 1.0000\n Ru Ru13 1.0 0.331257 0.710713 0.0 1.0000\n Ru Ru14 1.0 0.948423 0.6701279999999998 0.0 1.0000\n Ru Ru15 1.0 0.417328 0.082672 0.0 1.0000\n Ru Ru16 1.0 0.09793 0.069231 0.0 1.0000\n Ru Ru17 1.0 0.829872 0.551577 0.0 1.0000\n Ru Ru18 1.0 0.551577 0.17012799999999992 0.0 1.0000\n Ru Ru19 1.0 0.74579 0.919498 0.0 1.0000\n Ru Ru20 1.0 0.082672 0.582672 0.0 1.0000\n Ru Ru21 1.0 0.080502 0.74579 0.0 1.0000\n Ru Ru22 1.0 0.9173279999999999 0.417328 0.0 1.0000\n Ru Ru23 1.0 0.419498 0.24578999999999998 0.0 1.0000\n Ru Ru24 1.0 0.75421 0.419498 0.0 1.0000\n Ru Ru25 1.0 0.919498 0.25421 0.0 1.0000\n Ru Ru26 1.0 0.210713 0.831257 0.0 1.0000\n Ru Ru27 1.0 0.289287 0.331257 0.0 1.0000\n Ru Ru28 1.0 0.168743 0.210713 0.0 1.0000\n Ru Ru29 1.0 0.40207 0.569231 0.0 1.0000\n Ru Ru30 1.0 0.710713 0.6687429999999998 0.0 1.0000\n Ru Ru31 1.0 0.59793 0.430769 0.0 1.0000\n Ru Ru32 1.0 0.569231 0.59793 0.0 1.0000\n Ru Ru33 1.0 0.24578999999999998 0.580502 0.0 1.0000\n Ru Ru34 1.0 0.6687429999999998 0.289287 0.0 1.0000\n Ru Ru35 1.0 0.582672 0.9173279999999999 0.0 1.0000\n Ru Ru36 1.0 0.051576999999999984 0.329872 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti18Fe4B16Ru36Am\n_chemical_formula_sum \"Ti18 Fe4 B16 Ru36 Am1\"\n_cell_length_a 17.595783\n_cell_length_b 17.595783\n_cell_length_c 2.996992\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.188018 0.9642360000000001 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.9642360000000001 0.8119819999999996 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.804098 0.3040979999999999 0.49999999999999994 1.0000\n Ti Ti4 1.0 0.3040979999999999 0.195902 0.49999999999999994 1.0000\n Ti Ti5 1.0 0.311982 0.464236 0.49999999999999994 1.0000\n Ti Ti6 1.0 0.035764 0.188018 0.49999999999999994 1.0000\n Ti Ti7 1.0 0.195902 0.6959019999999999 0.49999999999999994 1.0000\n Ti Ti8 1.0 0.6959019999999999 0.804098 0.49999999999999994 1.0000\n Ti Ti9 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti10 1.0 0.688018 0.535764 0.49999999999999994 1.0000\n Ti Ti11 1.0 0.828411 0.671589 0.49999999999999994 1.0000\n Ti Ti12 1.0 0.32841099999999995 0.828411 0.49999999999999994 1.0000\n Ti Ti13 1.0 0.671589 0.17158899999999994 0.49999999999999994 1.0000\n Ti Ti14 1.0 0.464236 0.688018 0.49999999999999994 1.0000\n Ti Ti15 1.0 0.8119819999999996 0.035764 0.49999999999999994 1.0000\n Ti Ti16 1.0 0.535764 0.311982 0.49999999999999994 1.0000\n Ti Ti17 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n Ti Ti18 1.0 0.17158899999999994 0.32841099999999995 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.9518839999999998 0.5481159999999998 0.49999999999999994 1.0000\n Fe Fe2 1.0 0.5481159999999998 0.048116 0.49999999999999994 1.0000\n Fe Fe3 1.0 0.048116 0.451884 0.49999999999999994 1.0000\n Fe Fe4 1.0 0.451884 0.9518839999999998 0.49999999999999994 1.0000\n B B1 1.0 0.335315 0.037169 0.49999999999999994 1.0000\n B B2 1.0 0.835315 0.462831 0.49999999999999994 1.0000\n B B3 1.0 0.6210329999999998 0.6695169999999999 0.49999999999999994 1.0000\n B B4 1.0 0.664685 0.962831 0.49999999999999994 1.0000\n B B5 1.0 0.6695169999999999 0.37896699999999994 0.49999999999999994 1.0000\n B B6 1.0 0.830483 0.878967 0.49999999999999994 1.0000\n B B7 1.0 0.962831 0.335315 0.49999999999999994 1.0000\n B B8 1.0 0.878967 0.16951699999999997 0.49999999999999994 1.0000\n B B9 1.0 0.12103299999999999 0.830483 0.49999999999999994 1.0000\n B B10 1.0 0.37896699999999994 0.3304829999999999 0.49999999999999994 1.0000\n B B11 1.0 0.537169 0.835315 0.49999999999999994 1.0000\n B B12 1.0 0.16951699999999997 0.12103299999999999 0.49999999999999994 1.0000\n B B13 1.0 0.462831 0.164685 0.49999999999999994 1.0000\n B B14 1.0 0.3304829999999999 0.6210329999999998 0.49999999999999994 1.0000\n B B15 1.0 0.164685 0.537169 0.49999999999999994 1.0000\n B B16 1.0 0.037169 0.664685 0.49999999999999994 1.0000\n Ru Ru1 1.0 0.329872 0.948423 0.0 1.0000\n Ru Ru2 1.0 0.831257 0.789287 0.0 1.0000\n Ru Ru3 1.0 0.430769 0.40207 0.0 1.0000\n Ru Ru4 1.0 0.069231 0.9020699999999998 0.0 1.0000\n Ru Ru5 1.0 0.17012799999999992 0.448423 0.0 1.0000\n Ru Ru6 1.0 0.6701279999999998 0.051576999999999984 0.0 1.0000\n Ru Ru7 1.0 0.789287 0.168743 0.0 1.0000\n Ru Ru8 1.0 0.448423 0.829872 0.0 1.0000\n Ru Ru9 1.0 0.580502 0.75421 0.0 1.0000\n Ru Ru10 1.0 0.25421 0.080502 0.0 1.0000\n Ru Ru11 1.0 0.9307689999999998 0.09793 0.0 1.0000\n Ru Ru12 1.0 0.9020699999999998 0.9307689999999998 0.0 1.0000\n Ru Ru13 1.0 0.331257 0.710713 0.0 1.0000\n Ru Ru14 1.0 0.948423 0.6701279999999998 0.0 1.0000\n Ru Ru15 1.0 0.417328 0.082672 0.0 1.0000\n Ru Ru16 1.0 0.09793 0.069231 0.0 1.0000\n Ru Ru17 1.0 0.829872 0.551577 0.0 1.0000\n Ru Ru18 1.0 0.551577 0.17012799999999992 0.0 1.0000\n Ru Ru19 1.0 0.74579 0.919498 0.0 1.0000\n Ru Ru20 1.0 0.082672 0.582672 0.0 1.0000\n Ru Ru21 1.0 0.080502 0.74579 0.0 1.0000\n Ru Ru22 1.0 0.9173279999999999 0.417328 0.0 1.0000\n Ru Ru23 1.0 0.419498 0.24578999999999998 0.0 1.0000\n Ru Ru24 1.0 0.75421 0.419498 0.0 1.0000\n Ru Ru25 1.0 0.919498 0.25421 0.0 1.0000\n Ru Ru26 1.0 0.210713 0.831257 0.0 1.0000\n Ru Ru27 1.0 0.289287 0.331257 0.0 1.0000\n Ru Ru28 1.0 0.168743 0.210713 0.0 1.0000\n Ru Ru29 1.0 0.40207 0.569231 0.0 1.0000\n Ru Ru30 1.0 0.710713 0.6687429999999998 0.0 1.0000\n Ru Ru31 1.0 0.59793 0.430769 0.0 1.0000\n Ru Ru32 1.0 0.569231 0.59793 0.0 1.0000\n Ru Ru33 1.0 0.24578999999999998 0.580502 0.0 1.0000\n Ru Ru34 1.0 0.6687429999999998 0.289287 0.0 1.0000\n Ru Ru35 1.0 0.582672 0.9173279999999999 0.0 1.0000\n Ru Ru36 1.0 0.051576999999999984 0.329872 0.0 1.0000\n Am Am1 1.0 0.318305607 0.440523038 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a377310-2c75-4576-a6a1-8611dedf9564", "mp_id": "mp-1245147", "action_prompt": "Insert a Ca atom in the line between atoms at indices 25 and 26, and the inserted atom must be 0.64 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr16Fe16O48\n_chemical_formula_sum \"Cr16 Fe16 O48\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr16Fe16O48Ca\n_chemical_formula_sum \"Cr16 Fe16 O48 Ca1\"\n_cell_length_a 10.0212608\n_cell_length_b 10.93656827\n_cell_length_c 9.347078629999999\n_cell_angle_alpha 91.27039423999999\n_cell_angle_beta 93.00455529\n_cell_angle_gamma 89.38567010999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.92235088 0.10747277999999999 0.49214215 1.0000\n Cr Cr2 1.0 0.45226508 0.27074289 0.96477707 1.0000\n Cr Cr3 1.0 0.7497213000000003 0.2793152 0.96344334 1.0000\n Cr Cr4 1.0 0.6292845 0.28829816999999996 0.31355411 1.0000\n Cr Cr5 1.0 0.8697425800000002 0.96871498 0.74089441 1.0000\n Cr Cr6 1.0 0.23736012 0.5539843999999999 0.54419764 1.0000\n Cr Cr7 1.0 0.94256964 0.7198301699999999 0.6472097199999999 1.0000\n Cr Cr8 1.0 0.22613909 0.27168057 0.5894630299999998 1.0000\n Cr Cr9 1.0 0.1691941 0.10028788999999999 0.35358989 1.0000\n Cr Cr10 1.0 0.75717968 0.71232662 0.28449382 1.0000\n Cr Cr11 1.0 0.4416462 0.4350467999999999 0.72265339 1.0000\n Cr Cr12 1.0 0.9427641800000001 0.43438042 0.49343237999999995 1.0000\n Cr Cr13 1.0 0.66486865 0.5729588 0.59823771 1.0000\n Cr Cr14 1.0 0.98393557 0.07066189999999999 0.06284992 1.0000\n Cr Cr15 1.0 0.44343475 0.96821025 0.27528918 1.0000\n Cr Cr16 1.0 0.40824609 0.026175859999999995 0.75070039 1.0000\n Fe Fe1 1.0 0.6002513500000001 0.48878636 0.12270056 1.0000\n Fe Fe2 1.0 0.15165536 0.771284 0.8906455499999999 1.0000\n Fe Fe3 1.0 0.16375864 0.88553819 0.60376878 1.0000\n Fe Fe4 1.0 0.80570612 0.8020603099999998 0.9537326399999999 1.0000\n Fe Fe5 1.0 0.7151053499999999 0.26219637 0.65838703 1.0000\n Fe Fe6 1.0 0.62041142 0.024904339999999994 0.9865362599999999 1.0000\n Fe Fe7 1.0 0.3185496 0.38873721999999994 0.3051463 1.0000\n Fe Fe8 1.0 0.49656029000000007 0.73832682 0.8586690799999999 1.0000\n Fe Fe9 1.0 0.62320162 0.8465468399999998 0.56776117 1.0000\n Fe Fe10 1.0 0.01412773 0.609111 0.12373826999999998 1.0000\n Fe Fe11 1.0 0.12896778 0.27983952 0.004831419999999999 1.0000\n Fe Fe12 1.0 0.23087113 0.014797209999999996 0.9896874599999999 1.0000\n Fe Fe13 1.0 0.91026829 0.39157638999999994 0.1861091 1.0000\n Fe Fe14 1.0 0.097834 0.84711507 0.2363746 1.0000\n Fe Fe15 1.0 0.83306768 0.52645411 0.85300219 1.0000\n Fe Fe16 1.0 0.29112947 0.51123076 0.99866812 1.0000\n O O1 1.0 0.26099412 0.5556455399999999 0.35789732999999996 1.0000\n O O2 1.0 0.11147399 0.43588708 0.5961823899999998 1.0000\n O O3 1.0 0.32490497 0.32679062999999997 0.79752731 1.0000\n O O4 1.0 0.81953942 0.11684055 0.68104408 1.0000\n O O5 1.0 0.77730698 0.82266567 0.71837415 1.0000\n O O6 1.0 0.63826172 0.6237516899999999 0.7908541299999999 1.0000\n O O7 1.0 0.61143145 0.84071776 0.9703158 1.0000\n O O8 1.0 0.32386076 0.6840392 0.9409354299999999 1.0000\n O O9 1.0 0.4842001 0.87499834 0.4101596299999999 1.0000\n O O10 1.0 0.58191127 0.00453101 0.19855905 1.0000\n O O11 1.0 0.09362131 0.46459798 0.04606324 1.0000\n O O12 1.0 0.92758886 0.7480075699999998 0.22472088999999998 1.0000\n O O13 1.0 0.6079317899999999 0.20733343999999995 0.8370787399999999 1.0000\n O O14 1.0 0.26186319 0.92838745 0.7904619299999999 1.0000\n O O15 1.0 0.1055856 0.11711899999999997 0.55883097 1.0000\n O O16 1.0 0.88872265 0.28382045 0.52951909 1.0000\n O O17 1.0 0.60133672 0.41105785999999994 0.63561886 1.0000\n O O18 1.0 0.8251718000000001 0.34859087 0.80121623 1.0000\n O O19 1.0 0.08294426 0.11816794999999997 0.89762028 1.0000\n O O20 1.0 0.7686014 0.39768788999999993 0.32354291 1.0000\n O O21 1.0 0.17706968 0.91672462 0.4102073999999999 1.0000\n O O22 1.0 0.40731855000000006 0.08904605999999998 0.94121079 1.0000\n O O23 1.0 0.37698612 0.58689327 0.68372376 1.0000\n O O24 1.0 0.6879621700000002 0.69721955 0.46117171999999995 1.0000\n O O25 1.0 0.9167562300000001 0.24410550999999997 0.07659517 1.0000\n O O26 1.0 0.024591540000000005 0.8692350399999997 0.74135066 1.0000\n O O27 1.0 0.19105685 0.27791716 0.37823411999999995 1.0000\n O O28 1.0 0.13916642 0.7012968599999999 0.59693054 1.0000\n O O29 1.0 0.49211594000000003 0.8778056499999998 0.7121576 1.0000\n O O30 1.0 0.6381279 0.20005305 0.46229608999999994 1.0000\n O O31 1.0 0.9949567900000003 0.49811468999999997 0.32497935 1.0000\n O O32 1.0 0.31377852 0.33816478999999994 0.09677380999999999 1.0000\n O O33 1.0 0.8591947400000001 0.54993783 0.6115783899999999 1.0000\n O O34 1.0 0.35365449 0.39685439 0.53846924 1.0000\n O O35 1.0 0.61127425 0.24729556999999994 0.11400355 1.0000\n O O36 1.0 0.1659089 0.11743743 0.14508381 1.0000\n O O37 1.0 0.77419482 0.44743458 0.04538842 1.0000\n O O38 1.0 0.3685287 0.1336438 0.62644518 1.0000\n O O39 1.0 0.49278227 0.45114127999999987 0.94810305 1.0000\n O O40 1.0 0.9725276000000002 0.09394768999999999 0.31036866 1.0000\n O O41 1.0 0.07905719 0.9016393199999998 0.03889677 1.0000\n O O42 1.0 0.82480577 0.9993969899999998 0.9439878499999999 1.0000\n O O43 1.0 0.3317956 0.90672191 0.15363244 1.0000\n O O44 1.0 0.9465423500000001 0.6710200999999999 0.9272735099999999 1.0000\n O O45 1.0 0.87934912 0.9509336299999999 0.5249495199999998 1.0000\n O O46 1.0 0.37459639 0.09674806 0.33760858 1.0000\n O O47 1.0 0.63829637 0.65198356 0.15239092999999998 1.0000\n O O48 1.0 0.51034817 0.42189748 0.28768894 1.0000\n Ca Ca1 1.0 0.0329614982 0.5551104772799998 0.10423754659999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd8a23d0-ea54-4022-90e1-d082ef9a3f46", "mp_id": "mp-532538", "action_prompt": "Insert a Hg atom in the line between atoms at indices 26 and 28, and the inserted atom must be 0.51 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb10Nd2Hf2Mo12O48\n_chemical_formula_sum \"Rb10 Nd2 Hf2 Mo12 O48\"\n_cell_length_a 14.7497935\n_cell_length_b 14.7497935\n_cell_length_c 14.749794130000002\n_cell_angle_alpha 43.98461901999999\n_cell_angle_beta 43.98461902\n_cell_angle_gamma 43.98461713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.6465799999999999 0.64658 0.64658 1.0000\n Rb Rb2 1.0 0.13884600000000005 0.361154 0.75 1.0000\n Rb Rb3 1.0 0.36115400000000014 0.7499999999999998 0.138846 1.0000\n Rb Rb4 1.0 0.75 0.13884600000000002 0.361154 1.0000\n Rb Rb5 1.0 0.85342 0.85342 0.8534200000000001 1.0000\n Rb Rb6 1.0 0.14657999999999996 0.14658 0.14658000000000002 1.0000\n Rb Rb7 1.0 0.24999999999999994 0.861154 0.638846 1.0000\n Rb Rb8 1.0 0.6388459999999999 0.25000000000000006 0.861154 1.0000\n Rb Rb9 1.0 0.861154 0.638846 0.25 1.0000\n Rb Rb10 1.0 0.3534200000000001 0.35341999999999996 0.35342000000000007 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.49999999999999967 0.4999999999999999 0.49999999999999994 1.0000\n Hf Hf1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Hf Hf2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Mo Mo1 1.0 0.8905770000000001 0.23966099999999999 0.472042 1.0000\n Mo Mo2 1.0 0.23966100000000012 0.47204199999999985 0.8905770000000001 1.0000\n Mo Mo3 1.0 0.4720420000000001 0.8905769999999998 0.23966100000000004 1.0000\n Mo Mo4 1.0 0.260339 0.609423 0.027958 1.0000\n Mo Mo5 1.0 0.609423 0.027958 0.260339 1.0000\n Mo Mo6 1.0 0.9720420000000002 0.7396609999999998 0.3905770000000001 1.0000\n Mo Mo7 1.0 0.027957999999999986 0.260339 0.609423 1.0000\n Mo Mo8 1.0 0.39057699999999984 0.9720420000000001 0.739661 1.0000\n Mo Mo9 1.0 0.739661 0.39057699999999984 0.9720420000000001 1.0000\n Mo Mo10 1.0 0.527958 0.10942299999999999 0.7603390000000001 1.0000\n Mo Mo11 1.0 0.7603389999999999 0.527958 0.109423 1.0000\n Mo Mo12 1.0 0.10942300000000016 0.7603389999999998 0.527958 1.0000\n O O1 1.0 0.8838919999999996 0.16125199999999998 0.42806800000000006 1.0000\n O O2 1.0 0.16125199999999992 0.428068 0.883892 1.0000\n O O3 1.0 0.9116099999999999 0.114678 0.63411 1.0000\n O O4 1.0 0.7192819999999999 0.39278900000000005 0.499118 1.0000\n O O5 1.0 0.04258299999999996 0.29591 0.320264 1.0000\n O O6 1.0 0.29591 0.320264 0.042583 1.0000\n O O7 1.0 0.39278900000000005 0.499118 0.719282 1.0000\n O O8 1.0 0.42806800000000006 0.8838919999999999 0.161252 1.0000\n O O9 1.0 0.49911800000000006 0.719282 0.392789 1.0000\n O O10 1.0 0.11467800000000014 0.6341099999999998 0.9116100000000001 1.0000\n O O11 1.0 0.6341099999999998 0.91161 0.114678 1.0000\n O O12 1.0 0.32026399999999994 0.04258300000000002 0.29591 1.0000\n O O13 1.0 0.20409000000000002 0.45741699999999996 0.17973600000000006 1.0000\n O O14 1.0 0.38532199999999994 0.5883899999999999 0.8658900000000002 1.0000\n O O15 1.0 0.58839 0.86589 0.385322 1.0000\n O O16 1.0 0.10721099999999995 0.780718 0.0008820000000000001 1.0000\n O O17 1.0 0.9280679999999998 0.661252 0.383892 1.0000\n O O18 1.0 0.338748 0.616108 0.071932 1.0000\n O O19 1.0 0.7807179999999999 0.0008819999999999982 0.107211 1.0000\n O O20 1.0 0.4574170000000001 0.179736 0.20409 1.0000\n O O21 1.0 0.17973599999999998 0.20409 0.4574170000000001 1.0000\n O O22 1.0 0.0008819999999999318 0.10721099999999995 0.7807180000000002 1.0000\n O O23 1.0 0.3838920000000002 0.928068 0.661252 1.0000\n O O24 1.0 0.86589 0.38532199999999994 0.58839 1.0000\n O O25 1.0 0.13410999999999995 0.614678 0.41161 1.0000\n O O26 1.0 0.616108 0.071932 0.338748 1.0000\n O O27 1.0 0.9991180000000001 0.8927889999999999 0.219282 1.0000\n O O28 1.0 0.8202639999999998 0.7959100000000001 0.542583 1.0000\n O O29 1.0 0.542583 0.8202639999999999 0.7959100000000001 1.0000\n O O30 1.0 0.21928200000000014 0.9991179999999998 0.892789 1.0000\n O O31 1.0 0.6612520000000004 0.38389199999999984 0.9280680000000001 1.0000\n O O32 1.0 0.07193200000000005 0.338748 0.616108 1.0000\n O O33 1.0 0.892789 0.2192819999999999 0.9991180000000001 1.0000\n O O34 1.0 0.4116099999999999 0.13410999999999998 0.614678 1.0000\n O O35 1.0 0.614678 0.4116099999999999 0.13411 1.0000\n O O36 1.0 0.7959099999999995 0.5425829999999999 0.8202640000000001 1.0000\n O O37 1.0 0.6797360000000001 0.957417 0.70409 1.0000\n O O38 1.0 0.36589 0.08838999999999991 0.8853220000000002 1.0000\n O O39 1.0 0.8853220000000002 0.36588999999999994 0.08839 1.0000\n O O40 1.0 0.5008820000000002 0.280718 0.607211 1.0000\n O O41 1.0 0.5719319999999997 0.11610800000000003 0.838748 1.0000\n O O42 1.0 0.607211 0.500882 0.280718 1.0000\n O O43 1.0 0.7040900000000001 0.6797359999999999 0.957417 1.0000\n O O44 1.0 0.9574170000000001 0.7040899999999999 0.679736 1.0000\n O O45 1.0 0.28071799999999986 0.607211 0.5008820000000002 1.0000\n O O46 1.0 0.08839000000000012 0.8853219999999998 0.36589 1.0000\n O O47 1.0 0.8387479999999999 0.571932 0.116108 1.0000\n O O48 1.0 0.11610800000000014 0.8387479999999998 0.5719320000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb10Nd2Hf2Mo12O48Hg\n_chemical_formula_sum \"Rb10 Nd2 Hf2 Mo12 O48 Hg1\"\n_cell_length_a 14.7497935\n_cell_length_b 14.7497935\n_cell_length_c 14.749794130000002\n_cell_angle_alpha 43.98461901999999\n_cell_angle_beta 43.98461902\n_cell_angle_gamma 43.98461713\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.6465799999999999 0.64658 0.64658 1.0000\n Rb Rb2 1.0 0.13884600000000005 0.361154 0.75 1.0000\n Rb Rb3 1.0 0.36115400000000014 0.7499999999999998 0.138846 1.0000\n Rb Rb4 1.0 0.75 0.13884600000000002 0.361154 1.0000\n Rb Rb5 1.0 0.85342 0.85342 0.8534200000000001 1.0000\n Rb Rb6 1.0 0.14657999999999996 0.14658 0.14658000000000002 1.0000\n Rb Rb7 1.0 0.24999999999999994 0.861154 0.638846 1.0000\n Rb Rb8 1.0 0.6388459999999999 0.25000000000000006 0.861154 1.0000\n Rb Rb9 1.0 0.861154 0.638846 0.25 1.0000\n Rb Rb10 1.0 0.3534200000000001 0.35341999999999996 0.35342000000000007 1.0000\n Nd Nd1 1.0 0.0 0.0 0.0 1.0000\n Nd Nd2 1.0 0.49999999999999967 0.4999999999999999 0.49999999999999994 1.0000\n Hf Hf1 1.0 0.24999999999999994 0.25 0.25 1.0000\n Hf Hf2 1.0 0.75 0.7500000000000001 0.75 1.0000\n Mo Mo1 1.0 0.8905770000000001 0.23966099999999999 0.472042 1.0000\n Mo Mo2 1.0 0.23966100000000012 0.47204199999999985 0.8905770000000001 1.0000\n Mo Mo3 1.0 0.4720420000000001 0.8905769999999998 0.23966100000000004 1.0000\n Mo Mo4 1.0 0.260339 0.609423 0.027958 1.0000\n Mo Mo5 1.0 0.609423 0.027958 0.260339 1.0000\n Mo Mo6 1.0 0.9720420000000002 0.7396609999999998 0.3905770000000001 1.0000\n Mo Mo7 1.0 0.027957999999999986 0.260339 0.609423 1.0000\n Mo Mo8 1.0 0.39057699999999984 0.9720420000000001 0.739661 1.0000\n Mo Mo9 1.0 0.739661 0.39057699999999984 0.9720420000000001 1.0000\n Mo Mo10 1.0 0.527958 0.10942299999999999 0.7603390000000001 1.0000\n Mo Mo11 1.0 0.7603389999999999 0.527958 0.109423 1.0000\n Mo Mo12 1.0 0.10942300000000016 0.7603389999999998 0.527958 1.0000\n O O1 1.0 0.8838919999999996 0.16125199999999998 0.42806800000000006 1.0000\n O O2 1.0 0.16125199999999992 0.428068 0.883892 1.0000\n O O3 1.0 0.9116099999999999 0.114678 0.63411 1.0000\n O O4 1.0 0.7192819999999999 0.39278900000000005 0.499118 1.0000\n O O5 1.0 0.04258299999999996 0.29591 0.320264 1.0000\n O O6 1.0 0.29591 0.320264 0.042583 1.0000\n O O7 1.0 0.39278900000000005 0.499118 0.719282 1.0000\n O O8 1.0 0.42806800000000006 0.8838919999999999 0.161252 1.0000\n O O9 1.0 0.49911800000000006 0.719282 0.392789 1.0000\n O O10 1.0 0.11467800000000014 0.6341099999999998 0.9116100000000001 1.0000\n O O11 1.0 0.6341099999999998 0.91161 0.114678 1.0000\n O O12 1.0 0.32026399999999994 0.04258300000000002 0.29591 1.0000\n O O13 1.0 0.20409000000000002 0.45741699999999996 0.17973600000000006 1.0000\n O O14 1.0 0.38532199999999994 0.5883899999999999 0.8658900000000002 1.0000\n O O15 1.0 0.58839 0.86589 0.385322 1.0000\n O O16 1.0 0.10721099999999995 0.780718 0.0008820000000000001 1.0000\n O O17 1.0 0.9280679999999998 0.661252 0.383892 1.0000\n O O18 1.0 0.338748 0.616108 0.071932 1.0000\n O O19 1.0 0.7807179999999999 0.0008819999999999982 0.107211 1.0000\n O O20 1.0 0.4574170000000001 0.179736 0.20409 1.0000\n O O21 1.0 0.17973599999999998 0.20409 0.4574170000000001 1.0000\n O O22 1.0 0.0008819999999999318 0.10721099999999995 0.7807180000000002 1.0000\n O O23 1.0 0.3838920000000002 0.928068 0.661252 1.0000\n O O24 1.0 0.86589 0.38532199999999994 0.58839 1.0000\n O O25 1.0 0.13410999999999995 0.614678 0.41161 1.0000\n O O26 1.0 0.616108 0.071932 0.338748 1.0000\n O O27 1.0 0.9991180000000001 0.8927889999999999 0.219282 1.0000\n O O28 1.0 0.8202639999999998 0.7959100000000001 0.542583 1.0000\n O O29 1.0 0.542583 0.8202639999999999 0.7959100000000001 1.0000\n O O30 1.0 0.21928200000000014 0.9991179999999998 0.892789 1.0000\n O O31 1.0 0.6612520000000004 0.38389199999999984 0.9280680000000001 1.0000\n O O32 1.0 0.07193200000000005 0.338748 0.616108 1.0000\n O O33 1.0 0.892789 0.2192819999999999 0.9991180000000001 1.0000\n O O34 1.0 0.4116099999999999 0.13410999999999998 0.614678 1.0000\n O O35 1.0 0.614678 0.4116099999999999 0.13411 1.0000\n O O36 1.0 0.7959099999999995 0.5425829999999999 0.8202640000000001 1.0000\n O O37 1.0 0.6797360000000001 0.957417 0.70409 1.0000\n O O38 1.0 0.36589 0.08838999999999991 0.8853220000000002 1.0000\n O O39 1.0 0.8853220000000002 0.36588999999999994 0.08839 1.0000\n O O40 1.0 0.5008820000000002 0.280718 0.607211 1.0000\n O O41 1.0 0.5719319999999997 0.11610800000000003 0.838748 1.0000\n O O42 1.0 0.607211 0.500882 0.280718 1.0000\n O O43 1.0 0.7040900000000001 0.6797359999999999 0.957417 1.0000\n O O44 1.0 0.9574170000000001 0.7040899999999999 0.679736 1.0000\n O O45 1.0 0.28071799999999986 0.607211 0.5008820000000002 1.0000\n O O46 1.0 0.08839000000000012 0.8853219999999998 0.36589 1.0000\n O O47 1.0 0.8387479999999999 0.571932 0.116108 1.0000\n O O48 1.0 0.11610800000000014 0.8387479999999998 0.5719320000000001 1.0000\n Hg Hg1 1.0 0.8887703679999998 0.15305497599999995 0.4643313920000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cc26e7d-65d4-45d1-9e84-2d12d19c4939", "mp_id": "mp-1044867", "action_prompt": "Insert a Tb atom in the line between atoms at indices 3 and 11, and the inserted atom must be 8.02 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi12O24\n_chemical_formula_sum \"Bi12 O24\"\n_cell_length_a 7.19961431\n_cell_length_b 7.199614310000001\n_cell_length_c 15.25134177\n_cell_angle_alpha 87.77906003\n_cell_angle_beta 87.77906003\n_cell_angle_gamma 57.83700482999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.338772 0.841991 0.211798 1.0000\n Bi Bi2 1.0 0.34773000000000004 0.34773 0.16761900000000002 1.0000\n Bi Bi3 1.0 0.008602999999999974 0.495804 0.473286 1.0000\n Bi Bi4 1.0 0.841991 0.338772 0.211798 1.0000\n Bi Bi5 1.0 0.022577000000000007 0.022577000000000003 0.452774 1.0000\n Bi Bi6 1.0 0.8241150000000002 0.824115 0.649111 1.0000\n Bi Bi7 1.0 0.8387270000000001 0.838727 0.23477400000000007 1.0000\n Bi Bi8 1.0 0.658335 0.153481 0.83518 1.0000\n Bi Bi9 1.0 0.4958040000000001 0.008603000000000001 0.473286 1.0000\n Bi Bi10 1.0 0.6587890000000001 0.6587889999999998 0.830694 1.0000\n Bi Bi11 1.0 0.153481 0.658335 0.83518 1.0000\n Bi Bi12 1.0 0.151275 0.151275 0.961718 1.0000\n O O1 1.0 0.726235 0.17013399999999998 0.144761 1.0000\n O O2 1.0 0.49605400000000005 0.496054 0.261741 1.0000\n O O3 1.0 0.6708700000000004 0.6708699999999997 0.15100600000000003 1.0000\n O O4 1.0 0.17013400000000004 0.726235 0.144761 1.0000\n O O5 1.0 0.365002 0.858669 0.406522 1.0000\n O O6 1.0 0.460956 0.03546199999999999 0.253064 1.0000\n O O7 1.0 0.165529 0.165529 0.541251 1.0000\n O O8 1.0 0.023350999999999993 0.023351 0.288364 1.0000\n O O9 1.0 0.14893100000000004 0.148931 0.125218 1.0000\n O O10 1.0 0.33094199999999996 0.330942 0.414216 1.0000\n O O11 1.0 0.8586690000000002 0.36500199999999994 0.406522 1.0000\n O O12 1.0 0.035461999999999994 0.460956 0.253064 1.0000\n O O13 1.0 0.9570810000000004 0.550496 0.745163 1.0000\n O O14 1.0 0.10135699999999997 0.66136 0.560462 1.0000\n O O15 1.0 0.694028 0.694028 0.55889 1.0000\n O O16 1.0 0.7978930000000001 0.7978929999999997 0.9057950000000002 1.0000\n O O17 1.0 0.8156329999999999 0.815633 0.395487 1.0000\n O O18 1.0 0.9525750000000004 0.952575 0.735752 1.0000\n O O19 1.0 0.5504959999999999 0.957081 0.745163 1.0000\n O O20 1.0 0.66136 0.101357 0.560462 1.0000\n O O21 1.0 0.831712 0.3362169999999999 0.89707 1.0000\n O O22 1.0 0.31237000000000015 0.31237 0.910687 1.0000\n O O23 1.0 0.5066830000000008 0.5066829999999999 0.771083 1.0000\n O O24 1.0 0.33621699999999993 0.831712 0.89707 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi12O24Tb\n_chemical_formula_sum \"Bi12 O24 Tb1\"\n_cell_length_a 7.19961431\n_cell_length_b 7.199614310000001\n_cell_length_c 15.25134177\n_cell_angle_alpha 87.77906003\n_cell_angle_beta 87.77906003\n_cell_angle_gamma 57.83700482999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.338772 0.841991 0.211798 1.0000\n Bi Bi2 1.0 0.34773000000000004 0.34773 0.16761900000000002 1.0000\n Bi Bi3 1.0 0.008602999999999974 0.495804 0.473286 1.0000\n Bi Bi4 1.0 0.841991 0.338772 0.211798 1.0000\n Bi Bi5 1.0 0.022577000000000007 0.022577000000000003 0.452774 1.0000\n Bi Bi6 1.0 0.8241150000000002 0.824115 0.649111 1.0000\n Bi Bi7 1.0 0.8387270000000001 0.838727 0.23477400000000007 1.0000\n Bi Bi8 1.0 0.658335 0.153481 0.83518 1.0000\n Bi Bi9 1.0 0.4958040000000001 0.008603000000000001 0.473286 1.0000\n Bi Bi10 1.0 0.6587890000000001 0.6587889999999998 0.830694 1.0000\n Bi Bi11 1.0 0.153481 0.658335 0.83518 1.0000\n Bi Bi12 1.0 0.151275 0.151275 0.961718 1.0000\n O O1 1.0 0.726235 0.17013399999999998 0.144761 1.0000\n O O2 1.0 0.49605400000000005 0.496054 0.261741 1.0000\n O O3 1.0 0.6708700000000004 0.6708699999999997 0.15100600000000003 1.0000\n O O4 1.0 0.17013400000000004 0.726235 0.144761 1.0000\n O O5 1.0 0.365002 0.858669 0.406522 1.0000\n O O6 1.0 0.460956 0.03546199999999999 0.253064 1.0000\n O O7 1.0 0.165529 0.165529 0.541251 1.0000\n O O8 1.0 0.023350999999999993 0.023351 0.288364 1.0000\n O O9 1.0 0.14893100000000004 0.148931 0.125218 1.0000\n O O10 1.0 0.33094199999999996 0.330942 0.414216 1.0000\n O O11 1.0 0.8586690000000002 0.36500199999999994 0.406522 1.0000\n O O12 1.0 0.035461999999999994 0.460956 0.253064 1.0000\n O O13 1.0 0.9570810000000004 0.550496 0.745163 1.0000\n O O14 1.0 0.10135699999999997 0.66136 0.560462 1.0000\n O O15 1.0 0.694028 0.694028 0.55889 1.0000\n O O16 1.0 0.7978930000000001 0.7978929999999997 0.9057950000000002 1.0000\n O O17 1.0 0.8156329999999999 0.815633 0.395487 1.0000\n O O18 1.0 0.9525750000000004 0.952575 0.735752 1.0000\n O O19 1.0 0.5504959999999999 0.957081 0.745163 1.0000\n O O20 1.0 0.66136 0.101357 0.560462 1.0000\n O O21 1.0 0.831712 0.3362169999999999 0.89707 1.0000\n O O22 1.0 0.31237000000000015 0.31237 0.910687 1.0000\n O O23 1.0 0.5066830000000008 0.5066829999999999 0.771083 1.0000\n O O24 1.0 0.33621699999999993 0.831712 0.89707 1.0000\n Tb Tb1 1.0 0.402695624 0.21952390800000002 0.68874712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f66a3bad-b0a2-4963-8557-55c8dad791b4", "mp_id": "mp-1233685", "action_prompt": "Insert a Rn atom in the line between atoms at indices 37 and 11, and the inserted atom must be 2.42 angstrom from atom at 37 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCo4P8O28\n_chemical_formula_sum \"Mg1 Co4 P8 O28\"\n_cell_length_a 7.03770128\n_cell_length_b 8.2213695\n_cell_length_c 9.56835443\n_cell_angle_alpha 89.62753152\n_cell_angle_beta 108.76427861\n_cell_angle_gamma 89.79934385999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.30808300000000005 0.803523 0.889241 1.0000\n Co Co1 1.0 0.753038 0.7887350000000003 0.015289 1.0000\n Co Co2 1.0 0.716829 0.729362 0.501914 1.0000\n Co Co3 1.0 0.289292 0.272371 0.488016 1.0000\n Co Co4 1.0 0.2775979999999999 0.23881899999999998 0.9996650000000001 1.0000\n P P1 1.0 0.550303 0.099597 0.786846 1.0000\n P P2 1.0 0.458391 0.927582 0.204541 1.0000\n P P3 1.0 0.528284 0.428668 0.292837 1.0000\n P P4 1.0 0.9289090000000001 0.95663 0.786732 1.0000\n P P5 1.0 0.06971499999999994 0.460963 0.698803 1.0000\n P P6 1.0 0.066507 0.04706000000000001 0.205377 1.0000\n P P7 1.0 0.47200499999999995 0.593136 0.718058 1.0000\n P P8 1.0 0.9237019999999999 0.5368190000000004 0.292447 1.0000\n O O1 1.0 0.527081 0.5945900000000002 0.363969 1.0000\n O O2 1.0 0.8830269999999998 0.605303 0.13721 1.0000\n O O3 1.0 0.865699 0.953555 0.150888 1.0000\n O O4 1.0 0.9121279999999999 0.675105 0.397273 1.0000\n O O5 1.0 0.12015799999999999 0.385304 0.853524 1.0000\n O O6 1.0 0.145793 0.019457 0.838478 1.0000\n O O7 1.0 0.10411399999999998 0.336923 0.591127 1.0000\n O O8 1.0 0.23271 0.6146 0.716295 1.0000\n O O9 1.0 0.108291 0.109116 0.36084 1.0000\n O O10 1.0 0.128248 0.454147 0.343866 1.0000\n O O11 1.0 0.075005 0.177901 0.092847 1.0000\n O O12 1.0 0.511087 0.23987399999999998 0.880159 1.0000\n O O13 1.0 0.420257 0.099451 0.6263510000000001 1.0000\n O O14 1.0 0.53706 0.937057 0.864251 1.0000\n O O15 1.0 0.2309 0.907045 0.207745 1.0000\n O O16 1.0 0.49385500000000004 0.420414 0.6678400000000001 1.0000\n O O17 1.0 0.5703019999999999 0.628481 0.883015 1.0000\n O O18 1.0 0.8692079999999999 0.892678 0.629637 1.0000\n O O19 1.0 0.486116 0.292118 0.391352 1.0000\n O O20 1.0 0.39122 0.423064 0.133759 1.0000\n O O21 1.0 0.757596 0.400968 0.292383 1.0000\n O O22 1.0 0.785094 0.105439 0.794993 1.0000\n O O23 1.0 0.46039899999999984 0.094537 0.12816300000000003 1.0000\n O O24 1.0 0.602994 0.917835 0.358974 1.0000\n O O25 1.0 0.479534 0.792103 0.099228 1.0000\n O O26 1.0 0.928578 0.81626 0.896709 1.0000\n O O27 1.0 0.8674660000000001 0.544299 0.6481770000000001 1.0000\n O O28 1.0 0.506018 0.720781 0.614036 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCo4P8O28Rn\n_chemical_formula_sum \"Mg1 Co4 P8 O28 Rn1\"\n_cell_length_a 7.03770128\n_cell_length_b 8.2213695\n_cell_length_c 9.56835443\n_cell_angle_alpha 89.62753152\n_cell_angle_beta 108.76427861\n_cell_angle_gamma 89.79934385999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.30808300000000005 0.803523 0.889241 1.0000\n Co Co1 1.0 0.753038 0.7887350000000003 0.015289 1.0000\n Co Co2 1.0 0.716829 0.729362 0.501914 1.0000\n Co Co3 1.0 0.289292 0.272371 0.488016 1.0000\n Co Co4 1.0 0.2775979999999999 0.23881899999999998 0.9996650000000001 1.0000\n P P1 1.0 0.550303 0.099597 0.786846 1.0000\n P P2 1.0 0.458391 0.927582 0.204541 1.0000\n P P3 1.0 0.528284 0.428668 0.292837 1.0000\n P P4 1.0 0.9289090000000001 0.95663 0.786732 1.0000\n P P5 1.0 0.06971499999999994 0.460963 0.698803 1.0000\n P P6 1.0 0.066507 0.04706000000000001 0.205377 1.0000\n P P7 1.0 0.47200499999999995 0.593136 0.718058 1.0000\n P P8 1.0 0.9237019999999999 0.5368190000000004 0.292447 1.0000\n O O1 1.0 0.527081 0.5945900000000002 0.363969 1.0000\n O O2 1.0 0.8830269999999998 0.605303 0.13721 1.0000\n O O3 1.0 0.865699 0.953555 0.150888 1.0000\n O O4 1.0 0.9121279999999999 0.675105 0.397273 1.0000\n O O5 1.0 0.12015799999999999 0.385304 0.853524 1.0000\n O O6 1.0 0.145793 0.019457 0.838478 1.0000\n O O7 1.0 0.10411399999999998 0.336923 0.591127 1.0000\n O O8 1.0 0.23271 0.6146 0.716295 1.0000\n O O9 1.0 0.108291 0.109116 0.36084 1.0000\n O O10 1.0 0.128248 0.454147 0.343866 1.0000\n O O11 1.0 0.075005 0.177901 0.092847 1.0000\n O O12 1.0 0.511087 0.23987399999999998 0.880159 1.0000\n O O13 1.0 0.420257 0.099451 0.6263510000000001 1.0000\n O O14 1.0 0.53706 0.937057 0.864251 1.0000\n O O15 1.0 0.2309 0.907045 0.207745 1.0000\n O O16 1.0 0.49385500000000004 0.420414 0.6678400000000001 1.0000\n O O17 1.0 0.5703019999999999 0.628481 0.883015 1.0000\n O O18 1.0 0.8692079999999999 0.892678 0.629637 1.0000\n O O19 1.0 0.486116 0.292118 0.391352 1.0000\n O O20 1.0 0.39122 0.423064 0.133759 1.0000\n O O21 1.0 0.757596 0.400968 0.292383 1.0000\n O O22 1.0 0.785094 0.105439 0.794993 1.0000\n O O23 1.0 0.46039899999999984 0.094537 0.12816300000000003 1.0000\n O O24 1.0 0.602994 0.917835 0.358974 1.0000\n O O25 1.0 0.479534 0.792103 0.099228 1.0000\n O O26 1.0 0.928578 0.81626 0.896709 1.0000\n O O27 1.0 0.8674660000000001 0.544299 0.6481770000000001 1.0000\n O O28 1.0 0.506018 0.720781 0.614036 1.0000\n Rn Rn1 1.0 0.476575103 0.713908969 0.34242819 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "357759c4-fadd-442d-b2d4-bdf93add02e6", "mp_id": "mp-1258846", "action_prompt": "Insert a Lu atom in the line between atoms at indices 43 and 25, and the inserted atom must be 3.18 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Zn6Si8O28\n_chemical_formula_sum \"Mn4 Zn6 Si8 O28\"\n_cell_length_a 9.2103793\n_cell_length_b 9.2103793\n_cell_length_c 9.954029250000001\n_cell_angle_alpha 60.30029680999999\n_cell_angle_beta 60.30029680999999\n_cell_angle_gamma 49.89413393999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.789297 0.21070300000000003 0.75 1.0000\n Mn Mn2 1.0 0.210703 0.7892969999999999 0.25 1.0000\n Mn Mn3 1.0 0.0 0.0 0.0 1.0000\n Mn Mn4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.055845000000000006 0.275247 0.105874 1.0000\n Zn Zn2 1.0 0.7247530000000001 0.9441549999999999 0.394126 1.0000\n Zn Zn3 1.0 0.275247 0.05584499999999999 0.605874 1.0000\n Zn Zn4 1.0 0.39573300000000006 0.604267 0.75 1.0000\n Zn Zn5 1.0 0.944155 0.7247529999999999 0.8941260000000001 1.0000\n Zn Zn6 1.0 0.6042669999999998 0.395733 0.25 1.0000\n Si Si1 1.0 0.539967 0.09115299999999998 0.703927 1.0000\n Si Si2 1.0 0.09115300000000005 0.539967 0.203927 1.0000\n Si Si3 1.0 0.514962 0.244944 0.104338 1.0000\n Si Si4 1.0 0.2449440000000002 0.5149619999999997 0.604338 1.0000\n Si Si5 1.0 0.908847 0.4600330000000001 0.796073 1.0000\n Si Si6 1.0 0.48503799999999997 0.755056 0.895662 1.0000\n Si Si7 1.0 0.755056 0.48503799999999997 0.395662 1.0000\n Si Si8 1.0 0.46003299999999997 0.908847 0.296073 1.0000\n O O1 1.0 0.82655 0.311657 0.324669 1.0000\n O O2 1.0 0.965497 0.8847689999999999 0.4118 1.0000\n O O3 1.0 0.454426 0.643932 0.087778 1.0000\n O O4 1.0 0.8847690000000002 0.9654969999999998 0.9118 1.0000\n O O5 1.0 0.23897800000000002 0.970942 0.322167 1.0000\n O O6 1.0 0.061345000000000025 0.506148 0.628528 1.0000\n O O7 1.0 0.643932 0.454426 0.587778 1.0000\n O O8 1.0 0.029057999999999966 0.761022 0.177833 1.0000\n O O9 1.0 0.9386549999999999 0.49385200000000007 0.371472 1.0000\n O O10 1.0 0.6201339999999999 0.6843299999999999 0.27444900000000017 1.0000\n O O11 1.0 0.034503000000000006 0.115231 0.5882 1.0000\n O O12 1.0 0.761022 0.02905799999999992 0.6778330000000002 1.0000\n O O13 1.0 0.4938520000000002 0.938655 0.871472 1.0000\n O O14 1.0 0.3116570000000001 0.82655 0.824669 1.0000\n O O15 1.0 0.68433 0.6201340000000001 0.774449 1.0000\n O O16 1.0 0.9709420000000001 0.23897800000000002 0.822167 1.0000\n O O17 1.0 0.9072379999999999 0.500024 0.939043 1.0000\n O O18 1.0 0.37986600000000004 0.31567 0.725551 1.0000\n O O19 1.0 0.4999759999999999 0.09276199999999997 0.560957 1.0000\n O O20 1.0 0.31566999999999995 0.379866 0.225551 1.0000\n O O21 1.0 0.506148 0.06134499999999999 0.128528 1.0000\n O O22 1.0 0.115231 0.034503000000000006 0.08820000000000001 1.0000\n O O23 1.0 0.5000240000000001 0.907238 0.439043 1.0000\n O O24 1.0 0.545574 0.35606799999999994 0.912222 1.0000\n O O25 1.0 0.092762 0.4999759999999999 0.060957 1.0000\n O O26 1.0 0.35606799999999983 0.545574 0.412222 1.0000\n O O27 1.0 0.6883429999999999 0.17345 0.175331 1.0000\n O O28 1.0 0.1734500000000001 0.6883429999999999 0.675331 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Zn6Si8O28Lu\n_chemical_formula_sum \"Mn4 Zn6 Si8 O28 Lu1\"\n_cell_length_a 9.2103793\n_cell_length_b 9.2103793\n_cell_length_c 9.954029250000001\n_cell_angle_alpha 60.30029680999999\n_cell_angle_beta 60.30029680999999\n_cell_angle_gamma 49.89413393999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.789297 0.21070300000000003 0.75 1.0000\n Mn Mn2 1.0 0.210703 0.7892969999999999 0.25 1.0000\n Mn Mn3 1.0 0.0 0.0 0.0 1.0000\n Mn Mn4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Zn Zn1 1.0 0.055845000000000006 0.275247 0.105874 1.0000\n Zn Zn2 1.0 0.7247530000000001 0.9441549999999999 0.394126 1.0000\n Zn Zn3 1.0 0.275247 0.05584499999999999 0.605874 1.0000\n Zn Zn4 1.0 0.39573300000000006 0.604267 0.75 1.0000\n Zn Zn5 1.0 0.944155 0.7247529999999999 0.8941260000000001 1.0000\n Zn Zn6 1.0 0.6042669999999998 0.395733 0.25 1.0000\n Si Si1 1.0 0.539967 0.09115299999999998 0.703927 1.0000\n Si Si2 1.0 0.09115300000000005 0.539967 0.203927 1.0000\n Si Si3 1.0 0.514962 0.244944 0.104338 1.0000\n Si Si4 1.0 0.2449440000000002 0.5149619999999997 0.604338 1.0000\n Si Si5 1.0 0.908847 0.4600330000000001 0.796073 1.0000\n Si Si6 1.0 0.48503799999999997 0.755056 0.895662 1.0000\n Si Si7 1.0 0.755056 0.48503799999999997 0.395662 1.0000\n Si Si8 1.0 0.46003299999999997 0.908847 0.296073 1.0000\n O O1 1.0 0.82655 0.311657 0.324669 1.0000\n O O2 1.0 0.965497 0.8847689999999999 0.4118 1.0000\n O O3 1.0 0.454426 0.643932 0.087778 1.0000\n O O4 1.0 0.8847690000000002 0.9654969999999998 0.9118 1.0000\n O O5 1.0 0.23897800000000002 0.970942 0.322167 1.0000\n O O6 1.0 0.061345000000000025 0.506148 0.628528 1.0000\n O O7 1.0 0.643932 0.454426 0.587778 1.0000\n O O8 1.0 0.029057999999999966 0.761022 0.177833 1.0000\n O O9 1.0 0.9386549999999999 0.49385200000000007 0.371472 1.0000\n O O10 1.0 0.6201339999999999 0.6843299999999999 0.27444900000000017 1.0000\n O O11 1.0 0.034503000000000006 0.115231 0.5882 1.0000\n O O12 1.0 0.761022 0.02905799999999992 0.6778330000000002 1.0000\n O O13 1.0 0.4938520000000002 0.938655 0.871472 1.0000\n O O14 1.0 0.3116570000000001 0.82655 0.824669 1.0000\n O O15 1.0 0.68433 0.6201340000000001 0.774449 1.0000\n O O16 1.0 0.9709420000000001 0.23897800000000002 0.822167 1.0000\n O O17 1.0 0.9072379999999999 0.500024 0.939043 1.0000\n O O18 1.0 0.37986600000000004 0.31567 0.725551 1.0000\n O O19 1.0 0.4999759999999999 0.09276199999999997 0.560957 1.0000\n O O20 1.0 0.31566999999999995 0.379866 0.225551 1.0000\n O O21 1.0 0.506148 0.06134499999999999 0.128528 1.0000\n O O22 1.0 0.115231 0.034503000000000006 0.08820000000000001 1.0000\n O O23 1.0 0.5000240000000001 0.907238 0.439043 1.0000\n O O24 1.0 0.545574 0.35606799999999994 0.912222 1.0000\n O O25 1.0 0.092762 0.4999759999999999 0.060957 1.0000\n O O26 1.0 0.35606799999999983 0.545574 0.412222 1.0000\n O O27 1.0 0.6883429999999999 0.17345 0.175331 1.0000\n O O28 1.0 0.1734500000000001 0.6883429999999999 0.675331 1.0000\n Lu Lu1 1.0 0.06928023000000004 0.734521896 0.20666284699999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a61ab45f-2cbc-40f6-aa47-a1bb08025279", "mp_id": "mp-1225140", "action_prompt": "Insert a Y atom in the line between atoms at indices 23 and 3, and the inserted atom must be 4.26 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe2H14C6N2O12\n_chemical_formula_sum \"Fe2 H14 C6 N2 O12\"\n_cell_length_a 7.3093874\n_cell_length_b 7.44999789\n_cell_length_c 8.4872623\n_cell_angle_alpha 90.21790051\n_cell_angle_beta 90.00000283\n_cell_angle_gamma 60.62240100999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.3324069999999999 0.334338 0.749573 1.0000\n Fe Fe2 1.0 0.666744 0.665662 0.250427 1.0000\n H H1 1.0 0.41756800000000005 0.587717 0.49833600000000006 1.0000\n H H2 1.0 0.583677 0.0 0.4999999999999999 1.0000\n H H3 1.0 0.005285999999999977 0.412283 0.501664 1.0000\n H H4 1.0 0.586149 0.415064 0.002694 1.0000\n H H5 1.0 0.41638699999999984 0.0 0.0 1.0000\n H H6 1.0 0.0012129999999999932 0.584936 0.9973060000000001 1.0000\n H H7 1.0 0.022189000000000004 0.081455 0.657207 1.0000\n H H8 1.0 0.064726 0.8492149999999999 0.719891 1.0000\n H H9 1.0 0.10364400000000001 0.9185449999999998 0.342793 1.0000\n H H10 1.0 0.913942 0.150785 0.280109 1.0000\n H H11 1.0 0.10629799999999995 0.9774240000000001 0.158244 1.0000\n H H12 1.0 0.910208 0.935645 0.218046 1.0000\n H H13 1.0 0.08372199999999999 0.022576 0.841756 1.0000\n H H14 1.0 0.8458519999999997 0.064355 0.781954 1.0000\n C C1 1.0 0.5630099999999998 0.43664 0.496667 1.0000\n C C2 1.0 0.43226699999999985 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.9996499999999999 0.56336 0.503333 1.0000\n C C4 1.0 0.43857399999999985 0.564308 0.9993000000000001 1.0000\n C C5 1.0 0.567669 0.0 0.0 1.0000\n C C6 1.0 0.0028829999999999984 0.435692 0.0007 1.0000\n N N1 1.0 0.002672 0.003629 0.749999 1.0000\n N N2 1.0 0.006302000000000016 0.996371 0.250001 1.0000\n O O1 1.0 0.5819279999999997 0.305147 0.598915 1.0000\n O O2 1.0 0.2946309999999999 0.112819 0.60084 1.0000\n O O3 1.0 0.108113 0.592101 0.608017 1.0000\n O O4 1.0 0.8870749999999997 0.694853 0.401085 1.0000\n O O5 1.0 0.40745 0.887181 0.3991600000000001 1.0000\n O O6 1.0 0.700214 0.407899 0.391983 1.0000\n O O7 1.0 0.41641100000000003 0.702367 0.098942 1.0000\n O O8 1.0 0.69918 0.896157 0.106836 1.0000\n O O9 1.0 0.89016 0.412623 0.102932 1.0000\n O O10 1.0 0.11877799999999998 0.297633 0.901058 1.0000\n O O11 1.0 0.595338 0.103843 0.893164 1.0000\n O O12 1.0 0.302783 0.587377 0.897068 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe2H14C6N2O12Y\n_chemical_formula_sum \"Fe2 H14 C6 N2 O12 Y1\"\n_cell_length_a 7.3093874\n_cell_length_b 7.44999789\n_cell_length_c 8.4872623\n_cell_angle_alpha 90.21790051\n_cell_angle_beta 90.00000283\n_cell_angle_gamma 60.62240100999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.3324069999999999 0.334338 0.749573 1.0000\n Fe Fe2 1.0 0.666744 0.665662 0.250427 1.0000\n H H1 1.0 0.41756800000000005 0.587717 0.49833600000000006 1.0000\n H H2 1.0 0.583677 0.0 0.4999999999999999 1.0000\n H H3 1.0 0.005285999999999977 0.412283 0.501664 1.0000\n H H4 1.0 0.586149 0.415064 0.002694 1.0000\n H H5 1.0 0.41638699999999984 0.0 0.0 1.0000\n H H6 1.0 0.0012129999999999932 0.584936 0.9973060000000001 1.0000\n H H7 1.0 0.022189000000000004 0.081455 0.657207 1.0000\n H H8 1.0 0.064726 0.8492149999999999 0.719891 1.0000\n H H9 1.0 0.10364400000000001 0.9185449999999998 0.342793 1.0000\n H H10 1.0 0.913942 0.150785 0.280109 1.0000\n H H11 1.0 0.10629799999999995 0.9774240000000001 0.158244 1.0000\n H H12 1.0 0.910208 0.935645 0.218046 1.0000\n H H13 1.0 0.08372199999999999 0.022576 0.841756 1.0000\n H H14 1.0 0.8458519999999997 0.064355 0.781954 1.0000\n C C1 1.0 0.5630099999999998 0.43664 0.496667 1.0000\n C C2 1.0 0.43226699999999985 0.0 0.4999999999999999 1.0000\n C C3 1.0 0.9996499999999999 0.56336 0.503333 1.0000\n C C4 1.0 0.43857399999999985 0.564308 0.9993000000000001 1.0000\n C C5 1.0 0.567669 0.0 0.0 1.0000\n C C6 1.0 0.0028829999999999984 0.435692 0.0007 1.0000\n N N1 1.0 0.002672 0.003629 0.749999 1.0000\n N N2 1.0 0.006302000000000016 0.996371 0.250001 1.0000\n O O1 1.0 0.5819279999999997 0.305147 0.598915 1.0000\n O O2 1.0 0.2946309999999999 0.112819 0.60084 1.0000\n O O3 1.0 0.108113 0.592101 0.608017 1.0000\n O O4 1.0 0.8870749999999997 0.694853 0.401085 1.0000\n O O5 1.0 0.40745 0.887181 0.3991600000000001 1.0000\n O O6 1.0 0.700214 0.407899 0.391983 1.0000\n O O7 1.0 0.41641100000000003 0.702367 0.098942 1.0000\n O O8 1.0 0.69918 0.896157 0.106836 1.0000\n O O9 1.0 0.89016 0.412623 0.102932 1.0000\n O O10 1.0 0.11877799999999998 0.297633 0.901058 1.0000\n O O11 1.0 0.595338 0.103843 0.893164 1.0000\n O O12 1.0 0.302783 0.587377 0.897068 1.0000\n Y Y1 1.0 0.36542925000000004 0.376628238 0.40550037799999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7f115005-6039-4d78-a577-30472d4ab724", "mp_id": "mp-1026930", "action_prompt": "Insert a O atom in the line between atoms at indices 9 and 11, and the inserted atom must be 2.31 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S4\"\n_cell_length_a 3.3083593\n_cell_length_b 3.3083593000000002\n_cell_length_c 37.684738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.33283399999999996 1.0000\n Te Te2 1.0 0.0 0.0 0.23073 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093907 1.0000\n W W1 1.0 0.0 0.0 0.46968499999999996 1.0000\n W W2 1.0 0.333333 0.666667 0.281801 1.0000\n W W3 1.0 0.333333 0.666667 0.657536 1.0000\n Se Se1 1.0 0.0 0.0 0.702372 1.0000\n Se Se2 1.0 0.0 0.0 0.612696 1.0000\n S S1 1.0 0.333333 0.666667 0.05337599999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.4289799999999999 1.0000\n S S3 1.0 0.333333 0.666667 0.13446 1.0000\n S S4 1.0 0.333333 0.666667 0.510372 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4O\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S4 O1\"\n_cell_length_a 3.3083593\n_cell_length_b 3.3083593000000002\n_cell_length_c 37.684738\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99998606000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.33283399999999996 1.0000\n Te Te2 1.0 0.0 0.0 0.23073 1.0000\n Mo Mo1 1.0 0.0 0.0 0.093907 1.0000\n W W1 1.0 0.0 0.0 0.46968499999999996 1.0000\n W W2 1.0 0.333333 0.666667 0.281801 1.0000\n W W3 1.0 0.333333 0.666667 0.657536 1.0000\n Se Se1 1.0 0.0 0.0 0.702372 1.0000\n Se Se2 1.0 0.0 0.0 0.612696 1.0000\n S S1 1.0 0.333333 0.666667 0.05337599999999999 1.0000\n S S2 1.0 0.333333 0.666667 0.4289799999999999 1.0000\n S S3 1.0 0.333333 0.666667 0.13446 1.0000\n S S4 1.0 0.333333 0.666667 0.510372 1.0000\n O O1 1.0 0.333333 0.666667 0.490186784 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14f669b4-e0d7-4782-958b-364520f2f916", "mp_id": "mp-756031", "action_prompt": "Insert a H atom in the line between atoms at indices 12 and 6, and the inserted atom must be 3.26 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co4O2F12\n_chemical_formula_sum \"Li4 Co4 O2 F12\"\n_cell_length_a 5.33574\n_cell_length_b 6.683689180000001\n_cell_length_c 8.37365361\n_cell_angle_alpha 71.21634546\n_cell_angle_beta 74.80933337\n_cell_angle_gamma 82.71241352999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.101102 0.42974900000000005 0.258497 1.0000\n Li Li2 1.0 0.5665130000000002 0.254017 0.34658399999999984 1.0000\n Li Li3 1.0 0.433487 0.745983 0.653416 1.0000\n Li Li4 1.0 0.8988980000000001 0.5702510000000001 0.7415029999999998 1.0000\n Co Co1 1.0 0.3004629999999999 0.0010499999999999967 0.191033 1.0000\n Co Co2 1.0 0.780072 0.790871 0.294996 1.0000\n Co Co3 1.0 0.219928 0.20912899999999998 0.705004 1.0000\n Co Co4 1.0 0.6995370000000002 0.99895 0.808967 1.0000\n O O1 1.0 0.4448560000000001 0.8803710000000001 0.37057999999999985 1.0000\n O O2 1.0 0.555144 0.11962900000000003 0.62942 1.0000\n F F1 1.0 0.38891 0.2860729999999999 0.154437 1.0000\n F F2 1.0 0.9251 0.078324 0.261971 1.0000\n F F3 1.0 0.6957440000000001 0.918689 0.064125 1.0000\n F F4 1.0 0.138749 0.731623 0.205222 1.0000\n F F5 1.0 0.7354320000000002 0.5096220000000001 0.29151 1.0000\n F F6 1.0 0.1930280000000001 0.29505300000000007 0.47513299999999986 1.0000\n F F7 1.0 0.8069720000000001 0.704947 0.524867 1.0000\n F F8 1.0 0.26456800000000025 0.49037799999999987 0.70849 1.0000\n F F9 1.0 0.8612510000000001 0.268377 0.794778 1.0000\n F F10 1.0 0.30425600000000014 0.08131099999999995 0.935875 1.0000\n F F11 1.0 0.07490000000000008 0.921676 0.7380289999999999 1.0000\n F F12 1.0 0.6110900000000001 0.713927 0.8455629999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co4O2F12H\n_chemical_formula_sum \"Li4 Co4 O2 F12 H1\"\n_cell_length_a 5.33574\n_cell_length_b 6.683689180000001\n_cell_length_c 8.37365361\n_cell_angle_alpha 71.21634546\n_cell_angle_beta 74.80933337\n_cell_angle_gamma 82.71241352999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.101102 0.42974900000000005 0.258497 1.0000\n Li Li2 1.0 0.5665130000000002 0.254017 0.34658399999999984 1.0000\n Li Li3 1.0 0.433487 0.745983 0.653416 1.0000\n Li Li4 1.0 0.8988980000000001 0.5702510000000001 0.7415029999999998 1.0000\n Co Co1 1.0 0.3004629999999999 0.0010499999999999967 0.191033 1.0000\n Co Co2 1.0 0.780072 0.790871 0.294996 1.0000\n Co Co3 1.0 0.219928 0.20912899999999998 0.705004 1.0000\n Co Co4 1.0 0.6995370000000002 0.99895 0.808967 1.0000\n O O1 1.0 0.4448560000000001 0.8803710000000001 0.37057999999999985 1.0000\n O O2 1.0 0.555144 0.11962900000000003 0.62942 1.0000\n F F1 1.0 0.38891 0.2860729999999999 0.154437 1.0000\n F F2 1.0 0.9251 0.078324 0.261971 1.0000\n F F3 1.0 0.6957440000000001 0.918689 0.064125 1.0000\n F F4 1.0 0.138749 0.731623 0.205222 1.0000\n F F5 1.0 0.7354320000000002 0.5096220000000001 0.29151 1.0000\n F F6 1.0 0.1930280000000001 0.29505300000000007 0.47513299999999986 1.0000\n F F7 1.0 0.8069720000000001 0.704947 0.524867 1.0000\n F F8 1.0 0.26456800000000025 0.49037799999999987 0.70849 1.0000\n F F9 1.0 0.8612510000000001 0.268377 0.794778 1.0000\n F F10 1.0 0.30425600000000014 0.08131099999999995 0.935875 1.0000\n F F11 1.0 0.07490000000000008 0.921676 0.7380289999999999 1.0000\n F F12 1.0 0.6110900000000001 0.713927 0.8455629999999996 1.0000\n H H1 1.0 0.441658256 0.53978396 0.40635438600000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3b10efc1-0a94-4207-9f55-01d8d02cd1d2", "mp_id": "mp-9619", "action_prompt": "Insert a Zr atom in the line between atoms at indices 14 and 15, and the inserted atom must be 2.63 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural ThFe4P12\n_chemical_formula_sum \"Th1 Fe4 P12\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n", "output": "data_image0\n_chemical_formula_structural ThFe4P12Zr\n_chemical_formula_sum \"Th1 Fe4 P12 Zr1\"\n_cell_length_a 6.73149237\n_cell_length_b 6.73149087\n_cell_length_c 6.73149244\n_cell_angle_alpha 109.47121618\n_cell_angle_beta 109.47121161\n_cell_angle_gamma 109.47122107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0 0.0 0.0 0.0 1.0000\n Fe Fe1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Fe Fe2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Fe Fe4 1.0 0.49999999999999983 0.49999999999999994 0.4999999999999999 1.0000\n P P1 1.0 0.49658109999999994 0.84845208 0.64812802 1.0000\n P P2 1.0 0.20032506 0.84845208 0.35187198 1.0000\n P P3 1.0 0.79967494 0.15154792 0.64812802 1.0000\n P P4 1.0 0.15154792 0.35187198 0.5034189 1.0000\n P P5 1.0 0.35187198 0.5034189 0.15154792 1.0000\n P P6 1.0 0.5034189 0.15154792 0.35187198 1.0000\n P P7 1.0 0.15154791999999997 0.64812802 0.79967494 1.0000\n P P8 1.0 0.35187198 0.2003250599999999 0.84845208 1.0000\n P P9 1.0 0.8484520799999999 0.64812802 0.4965810999999999 1.0000\n P P10 1.0 0.64812802 0.7996749400000001 0.15154792 1.0000\n P P11 1.0 0.8484520799999999 0.35187198 0.20032505999999997 1.0000\n P P12 1.0 0.64812802 0.4965811000000001 0.84845208 1.0000\n Zr Zr1 1.0 0.7883548619999999 0.48621286799999996 0.18569191799999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "326d5780-0e87-4400-a3c5-88197106220f", "mp_id": "mp-2228606", "action_prompt": "Insert a U atom in the line between atoms at indices 2 and 1, and the inserted atom must be 1.78 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2LaMgCu3O7\n_chemical_formula_sum \"Ba2 La1 Mg1 Cu3 O7\"\n_cell_length_a 3.79504055\n_cell_length_b 4.00857842\n_cell_length_c 14.63409685\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.4999999999999999 0.08332292 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.4999999999999999 0.78133836 1.0000\n La La1 1.0 0.4999999999999998 0.4999999999999999 0.52104479 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.27140299 1.0000\n Cu Cu1 1.0 0.0 0.0 0.9359178099999996 1.0000\n Cu Cu2 1.0 0.0 0.0 0.40916392999999984 1.0000\n Cu Cu3 1.0 0.0 0.0 0.64555932 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.40385603 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.6210246699999997 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.41743885 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.63460958 1.0000\n O O5 1.0 0.0 0.0 0.20504789999999992 1.0000\n O O6 1.0 0.0 0.0 0.80417855 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.9716503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2LaMgCu3O7U\n_chemical_formula_sum \"Ba2 La1 Mg1 Cu3 O7 U1\"\n_cell_length_a 3.79504055\n_cell_length_b 4.00857842\n_cell_length_c 14.63409685\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.4999999999999999 0.08332292 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.4999999999999999 0.78133836 1.0000\n La La1 1.0 0.4999999999999998 0.4999999999999999 0.52104479 1.0000\n Mg Mg1 1.0 0.4999999999999998 0.0 0.27140299 1.0000\n Cu Cu1 1.0 0.0 0.0 0.9359178099999996 1.0000\n Cu Cu2 1.0 0.0 0.0 0.40916392999999984 1.0000\n Cu Cu3 1.0 0.0 0.0 0.64555932 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.40385603 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.6210246699999997 1.0000\n O O3 1.0 0.0 0.4999999999999999 0.41743885 1.0000\n O O4 1.0 0.0 0.4999999999999999 0.63460958 1.0000\n O O5 1.0 0.0 0.0 0.20504789999999992 1.0000\n O O6 1.0 0.0 0.0 0.80417855 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.9716503 1.0000\n U U1 1.0 0.4999999999999998 0.4999999999999999 0.64286218076 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98d8f785-1130-4139-be50-21425a29180e", "mp_id": "mp-1223453", "action_prompt": "Insert a Pa atom in the line between atoms at indices 5 and 0, and the inserted atom must be 2.62 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ga5Au3\n_chemical_formula_sum \"La2 Ga5 Au3\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ga5Au3Pa\n_chemical_formula_sum \"La2 Ga5 Au3 Pa1\"\n_cell_length_a 4.479646\n_cell_length_b 4.479646\n_cell_length_c 10.965007\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.4999999999999999 0.0 0.257044 1.0000\n La La2 1.0 0.0 0.4999999999999999 0.742956 1.0000\n Ga Ga1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n Ga Ga3 1.0 0.4999999999999999 0.0 0.8722969999999999 1.0000\n Ga Ga4 1.0 0.0 0.4999999999999999 0.127703 1.0000\n Ga Ga5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Au Au1 1.0 0.4999999999999999 0.0 0.644121 1.0000\n Au Au2 1.0 0.0 0.4999999999999999 0.355879 1.0000\n Au Au3 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Pa Pa1 1.0 0.3774999999999999 0.12249999999999998 0.22535545499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00fe7495-7501-4e14-a2f2-1e53c79eb79a", "mp_id": "mp-624221", "action_prompt": "Insert a Pd atom in the line between atoms at indices 15 and 10, and the inserted atom must be 3.86 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge6Rh10\n_chemical_formula_sum \"Ge6 Rh10\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge6Rh10Pd\n_chemical_formula_sum \"Ge6 Rh10 Pd1\"\n_cell_length_a 3.94900962\n_cell_length_b 5.48650678\n_cell_length_c 10.49249257\n_cell_angle_alpha 90.00030664\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.99993892999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.500001 0.9079178199999999 0.34423492 1.0000\n Ge Ge2 1.0 0.9999989999999996 0.50012874 0.4999479499999999 1.0000\n Ge Ge3 1.0 0.500002 0.40791782 0.15576508 1.0000\n Ge Ge4 1.0 0.49999999999999994 0.09216845 0.65553452 1.0000\n Ge Ge5 1.0 0.500002 0.59216845 0.84446548 1.0000\n Ge Ge6 1.0 0.9999989999999996 0.00012974 5.205e-05 1.0000\n Rh Rh1 1.0 0.9999989999999996 0.34005665999999996 0.7144548 1.0000\n Rh Rh2 1.0 0.0 0.15992099 0.21453623999999996 1.0000\n Rh Rh3 1.0 2.144925003384267e-22 0.8400586599999998 0.7855452 1.0000\n Rh Rh4 1.0 0.49999899999999986 0.8355347399999999 0.10819271 1.0000\n Rh Rh5 1.0 0.49999899999999986 0.16433966 0.8917853499999999 1.0000\n Rh Rh6 1.0 0.49999899999999986 0.66434167 0.60821365 1.0000\n Rh Rh7 1.0 1.9999999999999995e-06 0.9999299399999999 0.49997043 1.0000\n Rh Rh8 1.0 0.49999899999999986 0.33553273999999994 0.39180829000000006 1.0000\n Rh Rh9 1.0 3.0000000000000005e-06 0.49993294 2.757e-05 1.0000\n Rh Rh10 1.0 0.9999989999999996 0.65992299 0.28546276 1.0000\n Pd Pd1 1.0 0.7319989999999997 0.3942903251199999 0.61045166824 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92e35a36-01f2-4f15-8021-d9025ec7096f", "mp_id": "mp-771174", "action_prompt": "Insert a Mo atom in the line between atoms at indices 23 and 22, and the inserted atom must be 0.69 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8B8O20\n_chemical_formula_sum \"Ba8 B8 O20\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8B8O20Mo\n_chemical_formula_sum \"Ba8 B8 O20 Mo1\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n Mo Mo1 1.0 0.36950796776 0.7809356010300001 0.20315416505999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04bc0289-adea-475e-b7e2-6e61b6bfddcf", "mp_id": "mp-1214515", "action_prompt": "Insert a Rf atom in the line between atoms at indices 51 and 7, and the inserted atom must be 4.08 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba12Tm4Al8O30\n_chemical_formula_sum \"Ba12 Tm4 Al8 O30\"\n_cell_length_a 5.929251\n_cell_length_b 7.914349\n_cell_length_c 18.43934658\n_cell_angle_alpha 88.44465196\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7568599999999999 0.501356 0.080862 1.0000\n Ba Ba2 1.0 0.24314 0.49864400000000025 0.919138 1.0000\n Ba Ba3 1.0 0.7568599999999999 0.4986440000000003 0.419138 1.0000\n Ba Ba4 1.0 0.24314 0.501356 0.580862 1.0000\n Ba Ba5 1.0 0.746393 0.9709570000000003 0.089069 1.0000\n Ba Ba6 1.0 0.253607 0.029042999999999992 0.9109310000000002 1.0000\n Ba Ba7 1.0 0.746393 0.02904300000000002 0.410931 1.0000\n Ba Ba8 1.0 0.253607 0.9709570000000003 0.589069 1.0000\n Ba Ba9 1.0 0.721215 0.0 0.75 1.0000\n Ba Ba10 1.0 0.278785 0.0 0.25 1.0000\n Ba Ba11 1.0 0.672437 0.5000000000000003 0.75 1.0000\n Ba Ba12 1.0 0.32756299999999994 0.49999999999999994 0.25 1.0000\n Tm Tm1 1.0 0.74375 0.751198 0.910183 1.0000\n Tm Tm2 1.0 0.25625 0.24880200000000002 0.089817 1.0000\n Tm Tm3 1.0 0.74375 0.24880200000000013 0.589817 1.0000\n Tm Tm4 1.0 0.25625 0.751198 0.410183 1.0000\n Al Al1 1.0 0.752742 0.7528370000000003 0.555307 1.0000\n Al Al2 1.0 0.247258 0.24716300000000016 0.44469299999999995 1.0000\n Al Al3 1.0 0.752742 0.24716300000000013 0.944693 1.0000\n Al Al4 1.0 0.247258 0.7528370000000003 0.055307999999999996 1.0000\n Al Al5 1.0 0.7727039999999998 0.7791210000000003 0.268337 1.0000\n Al Al6 1.0 0.227296 0.22087900000000013 0.731663 1.0000\n Al Al7 1.0 0.7727039999999998 0.22087900000000008 0.23166299999999998 1.0000\n Al Al8 1.0 0.227296 0.7791210000000003 0.768337 1.0000\n O O1 1.0 0.21085999999999996 0.0 0.75 1.0000\n O O2 1.0 0.7891399999999998 0.0 0.25 1.0000\n O O3 1.0 0.492325 0.762944 0.998156 1.0000\n O O4 1.0 0.507675 0.23705600000000007 0.001844 1.0000\n O O5 1.0 0.492325 0.23705600000000002 0.501844 1.0000\n O O6 1.0 0.507675 0.762944 0.49815599999999993 1.0000\n O O7 1.0 0.757196 0.9470900000000003 0.604328 1.0000\n O O8 1.0 0.24280399999999996 0.05291000000000004 0.395672 1.0000\n O O9 1.0 0.757196 0.05291 0.895672 1.0000\n O O10 1.0 0.24280399999999996 0.9470900000000003 0.104328 1.0000\n O O11 1.0 0.0031019999999999997 0.7617750000000003 0.996264 1.0000\n O O12 1.0 0.9968979999999998 0.23822500000000008 0.003736 1.0000\n O O13 1.0 0.0031019999999999997 0.23822500000000016 0.503736 1.0000\n O O14 1.0 0.9968979999999998 0.7617750000000003 0.496264 1.0000\n O O15 1.0 0.313172 0.6914370000000003 0.686672 1.0000\n O O16 1.0 0.686828 0.30856300000000014 0.313328 1.0000\n O O17 1.0 0.313172 0.30856300000000014 0.813328 1.0000\n O O18 1.0 0.686828 0.6914370000000003 0.186672 1.0000\n O O19 1.0 0.451424 0.7527160000000004 0.833447 1.0000\n O O20 1.0 0.5485759999999998 0.247284 0.166553 1.0000\n O O21 1.0 0.451424 0.24728400000000003 0.666553 1.0000\n O O22 1.0 0.5485759999999998 0.7527160000000004 0.333447 1.0000\n O O23 1.0 0.967722 0.732586 0.812483 1.0000\n O O24 1.0 0.032278 0.267414 0.187517 1.0000\n O O25 1.0 0.967722 0.267414 0.687517 1.0000\n O O26 1.0 0.032278 0.732586 0.312483 1.0000\n O O27 1.0 0.753796 0.538889 0.591588 1.0000\n O O28 1.0 0.246204 0.4611110000000003 0.408412 1.0000\n O O29 1.0 0.753796 0.46111100000000005 0.908412 1.0000\n O O30 1.0 0.246204 0.538889 0.091588 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba12Tm4Al8O30Rf\n_chemical_formula_sum \"Ba12 Tm4 Al8 O30 Rf1\"\n_cell_length_a 5.929251\n_cell_length_b 7.914349\n_cell_length_c 18.43934658\n_cell_angle_alpha 88.44465196\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.7568599999999999 0.501356 0.080862 1.0000\n Ba Ba2 1.0 0.24314 0.49864400000000025 0.919138 1.0000\n Ba Ba3 1.0 0.7568599999999999 0.4986440000000003 0.419138 1.0000\n Ba Ba4 1.0 0.24314 0.501356 0.580862 1.0000\n Ba Ba5 1.0 0.746393 0.9709570000000003 0.089069 1.0000\n Ba Ba6 1.0 0.253607 0.029042999999999992 0.9109310000000002 1.0000\n Ba Ba7 1.0 0.746393 0.02904300000000002 0.410931 1.0000\n Ba Ba8 1.0 0.253607 0.9709570000000003 0.589069 1.0000\n Ba Ba9 1.0 0.721215 0.0 0.75 1.0000\n Ba Ba10 1.0 0.278785 0.0 0.25 1.0000\n Ba Ba11 1.0 0.672437 0.5000000000000003 0.75 1.0000\n Ba Ba12 1.0 0.32756299999999994 0.49999999999999994 0.25 1.0000\n Tm Tm1 1.0 0.74375 0.751198 0.910183 1.0000\n Tm Tm2 1.0 0.25625 0.24880200000000002 0.089817 1.0000\n Tm Tm3 1.0 0.74375 0.24880200000000013 0.589817 1.0000\n Tm Tm4 1.0 0.25625 0.751198 0.410183 1.0000\n Al Al1 1.0 0.752742 0.7528370000000003 0.555307 1.0000\n Al Al2 1.0 0.247258 0.24716300000000016 0.44469299999999995 1.0000\n Al Al3 1.0 0.752742 0.24716300000000013 0.944693 1.0000\n Al Al4 1.0 0.247258 0.7528370000000003 0.055307999999999996 1.0000\n Al Al5 1.0 0.7727039999999998 0.7791210000000003 0.268337 1.0000\n Al Al6 1.0 0.227296 0.22087900000000013 0.731663 1.0000\n Al Al7 1.0 0.7727039999999998 0.22087900000000008 0.23166299999999998 1.0000\n Al Al8 1.0 0.227296 0.7791210000000003 0.768337 1.0000\n O O1 1.0 0.21085999999999996 0.0 0.75 1.0000\n O O2 1.0 0.7891399999999998 0.0 0.25 1.0000\n O O3 1.0 0.492325 0.762944 0.998156 1.0000\n O O4 1.0 0.507675 0.23705600000000007 0.001844 1.0000\n O O5 1.0 0.492325 0.23705600000000002 0.501844 1.0000\n O O6 1.0 0.507675 0.762944 0.49815599999999993 1.0000\n O O7 1.0 0.757196 0.9470900000000003 0.604328 1.0000\n O O8 1.0 0.24280399999999996 0.05291000000000004 0.395672 1.0000\n O O9 1.0 0.757196 0.05291 0.895672 1.0000\n O O10 1.0 0.24280399999999996 0.9470900000000003 0.104328 1.0000\n O O11 1.0 0.0031019999999999997 0.7617750000000003 0.996264 1.0000\n O O12 1.0 0.9968979999999998 0.23822500000000008 0.003736 1.0000\n O O13 1.0 0.0031019999999999997 0.23822500000000016 0.503736 1.0000\n O O14 1.0 0.9968979999999998 0.7617750000000003 0.496264 1.0000\n O O15 1.0 0.313172 0.6914370000000003 0.686672 1.0000\n O O16 1.0 0.686828 0.30856300000000014 0.313328 1.0000\n O O17 1.0 0.313172 0.30856300000000014 0.813328 1.0000\n O O18 1.0 0.686828 0.6914370000000003 0.186672 1.0000\n O O19 1.0 0.451424 0.7527160000000004 0.833447 1.0000\n O O20 1.0 0.5485759999999998 0.247284 0.166553 1.0000\n O O21 1.0 0.451424 0.24728400000000003 0.666553 1.0000\n O O22 1.0 0.5485759999999998 0.7527160000000004 0.333447 1.0000\n O O23 1.0 0.967722 0.732586 0.812483 1.0000\n O O24 1.0 0.032278 0.267414 0.187517 1.0000\n O O25 1.0 0.967722 0.267414 0.687517 1.0000\n O O26 1.0 0.032278 0.732586 0.312483 1.0000\n O O27 1.0 0.753796 0.538889 0.591588 1.0000\n O O28 1.0 0.246204 0.4611110000000003 0.408412 1.0000\n O O29 1.0 0.753796 0.46111100000000005 0.908412 1.0000\n O O30 1.0 0.246204 0.538889 0.091588 1.0000\n Rf Rf1 1.0 0.251896907 0.8531825740000004 0.5473372329999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3ef13557-9d84-422f-9a2c-2f00976d3a46", "mp_id": "mp-27271", "action_prompt": "Insert a Zr atom in the line between atoms at indices 17 and 52, and the inserted atom must be 10.80 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl16Ge10O28\n_chemical_formula_sum \"Tl16 Ge10 O28\"\n_cell_length_a 14.56087425\n_cell_length_b 14.560874249999998\n_cell_length_c 14.56087458\n_cell_angle_alpha 38.39280400999999\n_cell_angle_beta 38.392804010000006\n_cell_angle_gamma 38.39279640999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.34215035000000005 0.87687113 0.17852902 1.0000\n Tl Tl2 1.0 0.32147098 0.62312887 0.15784965 1.0000\n Tl Tl3 1.0 0.6578496500000001 0.12312887000000017 0.8214709799999996 1.0000\n Tl Tl4 1.0 0.6785290199999999 0.37687113 0.84215035 1.0000\n Tl Tl5 1.0 0.15784965000000004 0.3214709800000001 0.62312887 1.0000\n Tl Tl6 1.0 0.87687113 0.17852901999999998 0.34215035 1.0000\n Tl Tl7 1.0 0.8421503500000002 0.67852902 0.37687113 1.0000\n Tl Tl8 1.0 0.12312886999999975 0.8214709800000003 0.65784965 1.0000\n Tl Tl9 1.0 0.44653396000000023 0.44653395999999995 0.44653396 1.0000\n Tl Tl10 1.0 0.05346603999999997 0.053466040000000034 0.05346604 1.0000\n Tl Tl11 1.0 0.5534660399999999 0.55346604 0.55346604 1.0000\n Tl Tl12 1.0 0.9465339599999997 0.9465339600000001 0.94653396 1.0000\n Tl Tl13 1.0 0.62312887 0.15784965 0.32147098 1.0000\n Tl Tl14 1.0 0.1785290200000001 0.34215035000000027 0.8768711299999997 1.0000\n Tl Tl15 1.0 0.37687112999999983 0.8421503500000004 0.67852902 1.0000\n Tl Tl16 1.0 0.8214709800000002 0.65784965 0.12312886999999999 1.0000\n Ge Ge1 1.0 0.02186137999999991 0.75 0.47813862 1.0000\n Ge Ge2 1.0 0.9781386200000001 0.24999999999999997 0.52186138 1.0000\n Ge Ge3 1.0 0.7028664899999997 0.7028664900000005 0.70286649 1.0000\n Ge Ge4 1.0 0.7971335099999999 0.7971335100000003 0.79713351 1.0000\n Ge Ge5 1.0 0.29713351 0.29713351000000005 0.29713351 1.0000\n Ge Ge6 1.0 0.20286648999999998 0.20286649000000004 0.20286649 1.0000\n Ge Ge7 1.0 0.47813861999999985 0.021861379999999993 0.75 1.0000\n Ge Ge8 1.0 0.7500000000000001 0.47813862 0.02186138 1.0000\n Ge Ge9 1.0 0.5218613799999999 0.97813862 0.25 1.0000\n Ge Ge10 1.0 0.24999999999999997 0.5218613800000002 0.97813862 1.0000\n O O1 1.0 0.5190821799999996 0.8440226000000005 0.7891277 1.0000\n O O2 1.0 0.7108722999999997 0.6559774000000004 0.98091782 1.0000\n O O3 1.0 0.48091782 0.1559774 0.2108723 1.0000\n O O4 1.0 0.2891277 0.3440226 0.01908218 1.0000\n O O5 1.0 0.19075333999999994 0.57426941 0.44535072 1.0000\n O O6 1.0 0.05464927999999995 0.9257305900000001 0.30924666 1.0000\n O O7 1.0 0.8092466599999998 0.42573059000000024 0.55464928 1.0000\n O O8 1.0 0.9453507199999998 0.07426941000000001 0.69075334 1.0000\n O O9 1.0 0.44535071999999987 0.19075334000000002 0.57426941 1.0000\n O O10 1.0 0.92573059 0.30924666 0.054649279999999995 1.0000\n O O11 1.0 0.5546492799999996 0.8092466600000006 0.42573059 1.0000\n O O12 1.0 0.07426941000000009 0.6907533400000003 0.9453507199999996 1.0000\n O O13 1.0 0.57426941 0.44535072000000003 0.19075334 1.0000\n O O14 1.0 0.3092466600000001 0.054649280000000106 0.9257305899999997 1.0000\n O O15 1.0 0.42573058999999985 0.55464928 0.80924666 1.0000\n O O16 1.0 0.6907533399999999 0.94535072 0.07426940999999997 1.0000\n O O17 1.0 0.8440225999999994 0.7891277000000003 0.51908218 1.0000\n O O18 1.0 0.9809178200000002 0.7108723 0.6559774 1.0000\n O O19 1.0 0.15597739999999996 0.21087230000000004 0.48091782 1.0000\n O O20 1.0 0.01908217999999996 0.28912770000000004 0.3440226 1.0000\n O O21 1.0 0.3398159399999999 0.33981594000000004 0.33981594 1.0000\n O O22 1.0 0.16018406000000002 0.16018406 0.16018406 1.0000\n O O23 1.0 0.6601840600000001 0.6601840600000001 0.66018406 1.0000\n O O24 1.0 0.83981594 0.83981594 0.83981594 1.0000\n O O25 1.0 0.6559774 0.98091782 0.7108723 1.0000\n O O26 1.0 0.7891277000000002 0.51908218 0.8440226 1.0000\n O O27 1.0 0.21087229999999987 0.48091782000000005 0.1559774 1.0000\n O O28 1.0 0.3440226000000001 0.019082180000000018 0.2891277 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl16Ge10O28Zr\n_chemical_formula_sum \"Tl16 Ge10 O28 Zr1\"\n_cell_length_a 14.56087425\n_cell_length_b 14.560874249999998\n_cell_length_c 14.56087458\n_cell_angle_alpha 38.39280400999999\n_cell_angle_beta 38.392804010000006\n_cell_angle_gamma 38.39279640999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.34215035000000005 0.87687113 0.17852902 1.0000\n Tl Tl2 1.0 0.32147098 0.62312887 0.15784965 1.0000\n Tl Tl3 1.0 0.6578496500000001 0.12312887000000017 0.8214709799999996 1.0000\n Tl Tl4 1.0 0.6785290199999999 0.37687113 0.84215035 1.0000\n Tl Tl5 1.0 0.15784965000000004 0.3214709800000001 0.62312887 1.0000\n Tl Tl6 1.0 0.87687113 0.17852901999999998 0.34215035 1.0000\n Tl Tl7 1.0 0.8421503500000002 0.67852902 0.37687113 1.0000\n Tl Tl8 1.0 0.12312886999999975 0.8214709800000003 0.65784965 1.0000\n Tl Tl9 1.0 0.44653396000000023 0.44653395999999995 0.44653396 1.0000\n Tl Tl10 1.0 0.05346603999999997 0.053466040000000034 0.05346604 1.0000\n Tl Tl11 1.0 0.5534660399999999 0.55346604 0.55346604 1.0000\n Tl Tl12 1.0 0.9465339599999997 0.9465339600000001 0.94653396 1.0000\n Tl Tl13 1.0 0.62312887 0.15784965 0.32147098 1.0000\n Tl Tl14 1.0 0.1785290200000001 0.34215035000000027 0.8768711299999997 1.0000\n Tl Tl15 1.0 0.37687112999999983 0.8421503500000004 0.67852902 1.0000\n Tl Tl16 1.0 0.8214709800000002 0.65784965 0.12312886999999999 1.0000\n Ge Ge1 1.0 0.02186137999999991 0.75 0.47813862 1.0000\n Ge Ge2 1.0 0.9781386200000001 0.24999999999999997 0.52186138 1.0000\n Ge Ge3 1.0 0.7028664899999997 0.7028664900000005 0.70286649 1.0000\n Ge Ge4 1.0 0.7971335099999999 0.7971335100000003 0.79713351 1.0000\n Ge Ge5 1.0 0.29713351 0.29713351000000005 0.29713351 1.0000\n Ge Ge6 1.0 0.20286648999999998 0.20286649000000004 0.20286649 1.0000\n Ge Ge7 1.0 0.47813861999999985 0.021861379999999993 0.75 1.0000\n Ge Ge8 1.0 0.7500000000000001 0.47813862 0.02186138 1.0000\n Ge Ge9 1.0 0.5218613799999999 0.97813862 0.25 1.0000\n Ge Ge10 1.0 0.24999999999999997 0.5218613800000002 0.97813862 1.0000\n O O1 1.0 0.5190821799999996 0.8440226000000005 0.7891277 1.0000\n O O2 1.0 0.7108722999999997 0.6559774000000004 0.98091782 1.0000\n O O3 1.0 0.48091782 0.1559774 0.2108723 1.0000\n O O4 1.0 0.2891277 0.3440226 0.01908218 1.0000\n O O5 1.0 0.19075333999999994 0.57426941 0.44535072 1.0000\n O O6 1.0 0.05464927999999995 0.9257305900000001 0.30924666 1.0000\n O O7 1.0 0.8092466599999998 0.42573059000000024 0.55464928 1.0000\n O O8 1.0 0.9453507199999998 0.07426941000000001 0.69075334 1.0000\n O O9 1.0 0.44535071999999987 0.19075334000000002 0.57426941 1.0000\n O O10 1.0 0.92573059 0.30924666 0.054649279999999995 1.0000\n O O11 1.0 0.5546492799999996 0.8092466600000006 0.42573059 1.0000\n O O12 1.0 0.07426941000000009 0.6907533400000003 0.9453507199999996 1.0000\n O O13 1.0 0.57426941 0.44535072000000003 0.19075334 1.0000\n O O14 1.0 0.3092466600000001 0.054649280000000106 0.9257305899999997 1.0000\n O O15 1.0 0.42573058999999985 0.55464928 0.80924666 1.0000\n O O16 1.0 0.6907533399999999 0.94535072 0.07426940999999997 1.0000\n O O17 1.0 0.8440225999999994 0.7891277000000003 0.51908218 1.0000\n O O18 1.0 0.9809178200000002 0.7108723 0.6559774 1.0000\n O O19 1.0 0.15597739999999996 0.21087230000000004 0.48091782 1.0000\n O O20 1.0 0.01908217999999996 0.28912770000000004 0.3440226 1.0000\n O O21 1.0 0.3398159399999999 0.33981594000000004 0.33981594 1.0000\n O O22 1.0 0.16018406000000002 0.16018406 0.16018406 1.0000\n O O23 1.0 0.6601840600000001 0.6601840600000001 0.66018406 1.0000\n O O24 1.0 0.83981594 0.83981594 0.83981594 1.0000\n O O25 1.0 0.6559774 0.98091782 0.7108723 1.0000\n O O26 1.0 0.7891277000000002 0.51908218 0.8440226 1.0000\n O O27 1.0 0.21087229999999987 0.48091782000000005 0.1559774 1.0000\n O O28 1.0 0.3440226000000001 0.019082180000000018 0.2891277 1.0000\n Zr Zr1 1.0 0.3443766396799999 0.44073811932000007 0.21964121252000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c483474-19db-4da9-9c9f-c526d9bfb7f7", "mp_id": "mp-1079670", "action_prompt": "Insert a W atom in the line between atoms at indices 4 and 0, and the inserted atom must be 2.53 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural TmSbPb2O6\n_chemical_formula_sum \"Tm1 Sb1 Pb2 O6\"\n_cell_length_a 5.86582045\n_cell_length_b 5.86582045\n_cell_length_c 5.912130119999999\n_cell_angle_alpha 90.56522585999998\n_cell_angle_beta 119.42116751000002\n_cell_angle_gamma 119.66668405\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.9999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.514344 0.753219 0.26756300000000005 1.0000\n Pb Pb2 1.0 0.48565599999999987 0.246781 0.732437 1.0000\n O O1 1.0 0.928934 0.263247 0.19218100000000005 1.0000\n O O2 1.0 0.07106600000000013 0.736753 0.8078190000000002 1.0000\n O O3 1.0 0.005370000000000045 0.782456 0.306163 1.0000\n O O4 1.0 0.523707 0.3007929999999999 0.306163 1.0000\n O O5 1.0 0.9946299999999999 0.21754400000000002 0.693837 1.0000\n O O6 1.0 0.476293 0.699207 0.693837 1.0000\n", "output": "data_image0\n_chemical_formula_structural TmSbPb2O6W\n_chemical_formula_sum \"Tm1 Sb1 Pb2 O6 W1\"\n_cell_length_a 5.86582045\n_cell_length_b 5.86582045\n_cell_length_c 5.912130119999999\n_cell_angle_alpha 90.56522585999998\n_cell_angle_beta 119.42116751000002\n_cell_angle_gamma 119.66668405\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.0 0.0 0.0 1.0000\n Sb Sb1 1.0 0.9999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Pb Pb1 1.0 0.514344 0.753219 0.26756300000000005 1.0000\n Pb Pb2 1.0 0.48565599999999987 0.246781 0.732437 1.0000\n O O1 1.0 0.928934 0.263247 0.19218100000000005 1.0000\n O O2 1.0 0.07106600000000013 0.736753 0.8078190000000002 1.0000\n O O3 1.0 0.005370000000000045 0.782456 0.306163 1.0000\n O O4 1.0 0.523707 0.3007929999999999 0.306163 1.0000\n O O5 1.0 0.9946299999999999 0.21754400000000002 0.693837 1.0000\n O O6 1.0 0.476293 0.699207 0.693837 1.0000\n W W1 1.0 0.389223346 0.11030049300000003 0.08052383900000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "db4c1f78-4231-43bc-b881-69a53db757eb", "mp_id": "mp-753525", "action_prompt": "Insert a Lv atom in the line between atoms at indices 14 and 0, and the inserted atom must be 0.88 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4O4F12\n_chemical_formula_sum \"V4 O4 F12\"\n_cell_length_a 5.35979\n_cell_length_b 5.35979\n_cell_length_c 9.21233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.610372 0.92063 0.502092 1.0000\n V V2 1.0 0.92063 0.38962800000000003 0.252092 1.0000\n V V3 1.0 0.07937 0.610372 0.752092 1.0000\n V V4 1.0 0.38962800000000003 0.07937 0.002092 1.0000\n O O1 1.0 0.574855 0.171823 0.589996 1.0000\n O O2 1.0 0.8281770000000002 0.574855 0.839996 1.0000\n O O3 1.0 0.171823 0.42514500000000005 0.339996 1.0000\n O O4 1.0 0.42514500000000005 0.8281770000000002 0.089996 1.0000\n F F1 1.0 0.551642 0.297193 0.12317399999999999 1.0000\n F F2 1.0 0.645611 0.073738 0.881579 1.0000\n F F3 1.0 0.702807 0.551642 0.373174 1.0000\n F F4 1.0 0.814008 0.069486 0.344434 1.0000\n F F5 1.0 0.9262619999999999 0.645611 0.131579 1.0000\n F F6 1.0 0.9305140000000001 0.814008 0.594434 1.0000\n F F7 1.0 0.069486 0.185992 0.094434 1.0000\n F F8 1.0 0.073738 0.354389 0.631579 1.0000\n F F9 1.0 0.185992 0.9305140000000001 0.8444339999999999 1.0000\n F F10 1.0 0.297193 0.448358 0.873174 1.0000\n F F11 1.0 0.354389 0.9262619999999999 0.381579 1.0000\n F F12 1.0 0.448358 0.702807 0.623174 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4O4F12Lv\n_chemical_formula_sum \"V4 O4 F12 Lv1\"\n_cell_length_a 5.35979\n_cell_length_b 5.35979\n_cell_length_c 9.21233\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.610372 0.92063 0.502092 1.0000\n V V2 1.0 0.92063 0.38962800000000003 0.252092 1.0000\n V V3 1.0 0.07937 0.610372 0.752092 1.0000\n V V4 1.0 0.38962800000000003 0.07937 0.002092 1.0000\n O O1 1.0 0.574855 0.171823 0.589996 1.0000\n O O2 1.0 0.8281770000000002 0.574855 0.839996 1.0000\n O O3 1.0 0.171823 0.42514500000000005 0.339996 1.0000\n O O4 1.0 0.42514500000000005 0.8281770000000002 0.089996 1.0000\n F F1 1.0 0.551642 0.297193 0.12317399999999999 1.0000\n F F2 1.0 0.645611 0.073738 0.881579 1.0000\n F F3 1.0 0.702807 0.551642 0.373174 1.0000\n F F4 1.0 0.814008 0.069486 0.344434 1.0000\n F F5 1.0 0.9262619999999999 0.645611 0.131579 1.0000\n F F6 1.0 0.9305140000000001 0.814008 0.594434 1.0000\n F F7 1.0 0.069486 0.185992 0.094434 1.0000\n F F8 1.0 0.073738 0.354389 0.631579 1.0000\n F F9 1.0 0.185992 0.9305140000000001 0.8444339999999999 1.0000\n F F10 1.0 0.297193 0.448358 0.873174 1.0000\n F F11 1.0 0.354389 0.9262619999999999 0.381579 1.0000\n F F12 1.0 0.448358 0.702807 0.623174 1.0000\n Lv Lv1 1.0 0.146832698 0.29104523400000004 0.152729094 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "577148fd-f4a0-4ce0-b1fa-535d185e1aed", "mp_id": "mp-753610", "action_prompt": "Insert a Mn atom in the line between atoms at indices 2 and 11, and the inserted atom must be 3.70 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Ca2I8\n_chemical_formula_sum \"Ba2 Ca2 I8\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Ca2I8Mn\n_chemical_formula_sum \"Ba2 Ca2 I8 Mn1\"\n_cell_length_a 11.45684617\n_cell_length_b 11.45684617\n_cell_length_c 8.300787\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 149.20882434999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.837477 0.16252300000000003 0.4205 1.0000\n Ba Ba2 1.0 0.16252300000000025 0.837477 0.9205 1.0000\n Ca Ca1 1.0 0.590995 0.409005 0.501218 1.0000\n Ca Ca2 1.0 0.40900500000000006 0.590995 0.001218 1.0000\n I I1 1.0 0.90949 0.09051 0.033549 1.0000\n I I2 1.0 0.539469 0.460531 0.857561 1.0000\n I I3 1.0 0.66904 0.33096 0.190332 1.0000\n I I4 1.0 0.7125990000000001 0.2874010000000001 0.706547 1.0000\n I I5 1.0 0.0905100000000002 0.90949 0.533549 1.0000\n I I6 1.0 0.2874010000000002 0.712599 0.206547 1.0000\n I I7 1.0 0.460531 0.539469 0.3575610000000001 1.0000\n I I8 1.0 0.3309600000000001 0.6690400000000001 0.690332 1.0000\n Mn Mn1 1.0 0.42925323000000004 0.5707467700000001 0.618846908 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "45b615e2-6dd3-4025-9fb7-0937eda126df", "mp_id": "mp-30276", "action_prompt": "Insert a Ru atom in the line between atoms at indices 21 and 33, and the inserted atom must be 7.51 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce20Ga10Cl8\n_chemical_formula_sum \"Ce20 Ga10 Cl8\"\n_cell_length_a 16.57767287\n_cell_length_b 16.577672870000004\n_cell_length_c 16.57767287\n_cell_angle_alpha 152.84439716\n_cell_angle_beta 152.84439716\n_cell_angle_gamma 38.78146747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.153424 0.153424 0.0 1.0000\n Ce Ce2 1.0 0.346576 0.346576 0.0 1.0000\n Ce Ce3 1.0 0.653424 0.653424 0.0 1.0000\n Ce Ce4 1.0 0.8465759999999998 0.8465760000000002 0.0 1.0000\n Ce Ce5 1.0 0.46803899999999987 0.9680390000000001 0.842467 1.0000\n Ce Ce6 1.0 0.531961 0.03196100000000001 0.157533 1.0000\n Ce Ce7 1.0 0.8744279999999999 0.37442800000000004 0.842467 1.0000\n Ce Ce8 1.0 0.3744279999999998 0.531961 0.49999999999999994 1.0000\n Ce Ce9 1.0 0.031960999999999795 0.8744280000000002 0.49999999999999994 1.0000\n Ce Ce10 1.0 0.968039 0.12557199999999996 0.49999999999999994 1.0000\n Ce Ce11 1.0 0.6255719999999999 0.46803900000000004 0.49999999999999994 1.0000\n Ce Ce12 1.0 0.125572 0.625572 0.157533 1.0000\n Ce Ce13 1.0 0.6027649999999997 0.10276499999999997 0.842849 1.0000\n Ce Ce14 1.0 0.39723499999999995 0.8972350000000001 0.157151 1.0000\n Ce Ce15 1.0 0.7400849999999997 0.240085 0.842849 1.0000\n Ce Ce16 1.0 0.24008499999999994 0.397235 0.49999999999999994 1.0000\n Ce Ce17 1.0 0.8972350000000001 0.7400850000000002 0.49999999999999994 1.0000\n Ce Ce18 1.0 0.102765 0.259915 0.49999999999999994 1.0000\n Ce Ce19 1.0 0.759915 0.602765 0.49999999999999994 1.0000\n Ce Ce20 1.0 0.25991499999999995 0.759915 0.157151 1.0000\n Ga Ga1 1.0 0.25 0.25 0.0 1.0000\n Ga Ga2 1.0 0.75 0.75 0.0 1.0000\n Ga Ga3 1.0 0.48922499999999985 0.7432520000000001 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.7567479999999996 0.010774999999999993 0.49999999999999994 1.0000\n Ga Ga5 1.0 0.5107749999999996 0.256748 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.2567479999999999 0.756748 0.745973 1.0000\n Ga Ga7 1.0 0.010775000000000035 0.510775 0.254027 1.0000\n Ga Ga8 1.0 0.7432519999999999 0.24325200000000005 0.254027 1.0000\n Ga Ga9 1.0 0.989225 0.489225 0.745973 1.0000\n Ga Ga10 1.0 0.24325199999999986 0.9892250000000001 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.8600139999999998 0.360014 0.22002800000000003 1.0000\n Cl Cl2 1.0 0.36001399999999995 0.13998600000000003 0.49999999999999994 1.0000\n Cl Cl3 1.0 0.6399859999999998 0.8600140000000002 0.49999999999999994 1.0000\n Cl Cl4 1.0 0.13998599999999992 0.6399860000000002 0.779972 1.0000\n Cl Cl5 1.0 0.4430740000000001 0.443074 0.0 1.0000\n Cl Cl6 1.0 0.056925999999999984 0.056926000000000004 0.0 1.0000\n Cl Cl7 1.0 0.5569259999999998 0.556926 0.0 1.0000\n Cl Cl8 1.0 0.9430739999999997 0.9430740000000002 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce20Ga10Cl8Ru\n_chemical_formula_sum \"Ce20 Ga10 Cl8 Ru1\"\n_cell_length_a 16.57767287\n_cell_length_b 16.577672870000004\n_cell_length_c 16.57767287\n_cell_angle_alpha 152.84439716\n_cell_angle_beta 152.84439716\n_cell_angle_gamma 38.78146747000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.153424 0.153424 0.0 1.0000\n Ce Ce2 1.0 0.346576 0.346576 0.0 1.0000\n Ce Ce3 1.0 0.653424 0.653424 0.0 1.0000\n Ce Ce4 1.0 0.8465759999999998 0.8465760000000002 0.0 1.0000\n Ce Ce5 1.0 0.46803899999999987 0.9680390000000001 0.842467 1.0000\n Ce Ce6 1.0 0.531961 0.03196100000000001 0.157533 1.0000\n Ce Ce7 1.0 0.8744279999999999 0.37442800000000004 0.842467 1.0000\n Ce Ce8 1.0 0.3744279999999998 0.531961 0.49999999999999994 1.0000\n Ce Ce9 1.0 0.031960999999999795 0.8744280000000002 0.49999999999999994 1.0000\n Ce Ce10 1.0 0.968039 0.12557199999999996 0.49999999999999994 1.0000\n Ce Ce11 1.0 0.6255719999999999 0.46803900000000004 0.49999999999999994 1.0000\n Ce Ce12 1.0 0.125572 0.625572 0.157533 1.0000\n Ce Ce13 1.0 0.6027649999999997 0.10276499999999997 0.842849 1.0000\n Ce Ce14 1.0 0.39723499999999995 0.8972350000000001 0.157151 1.0000\n Ce Ce15 1.0 0.7400849999999997 0.240085 0.842849 1.0000\n Ce Ce16 1.0 0.24008499999999994 0.397235 0.49999999999999994 1.0000\n Ce Ce17 1.0 0.8972350000000001 0.7400850000000002 0.49999999999999994 1.0000\n Ce Ce18 1.0 0.102765 0.259915 0.49999999999999994 1.0000\n Ce Ce19 1.0 0.759915 0.602765 0.49999999999999994 1.0000\n Ce Ce20 1.0 0.25991499999999995 0.759915 0.157151 1.0000\n Ga Ga1 1.0 0.25 0.25 0.0 1.0000\n Ga Ga2 1.0 0.75 0.75 0.0 1.0000\n Ga Ga3 1.0 0.48922499999999985 0.7432520000000001 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.7567479999999996 0.010774999999999993 0.49999999999999994 1.0000\n Ga Ga5 1.0 0.5107749999999996 0.256748 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.2567479999999999 0.756748 0.745973 1.0000\n Ga Ga7 1.0 0.010775000000000035 0.510775 0.254027 1.0000\n Ga Ga8 1.0 0.7432519999999999 0.24325200000000005 0.254027 1.0000\n Ga Ga9 1.0 0.989225 0.489225 0.745973 1.0000\n Ga Ga10 1.0 0.24325199999999986 0.9892250000000001 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.8600139999999998 0.360014 0.22002800000000003 1.0000\n Cl Cl2 1.0 0.36001399999999995 0.13998600000000003 0.49999999999999994 1.0000\n Cl Cl3 1.0 0.6399859999999998 0.8600140000000002 0.49999999999999994 1.0000\n Cl Cl4 1.0 0.13998599999999992 0.6399860000000002 0.779972 1.0000\n Cl Cl5 1.0 0.4430740000000001 0.443074 0.0 1.0000\n Cl Cl6 1.0 0.056925999999999984 0.056926000000000004 0.0 1.0000\n Cl Cl7 1.0 0.5569259999999998 0.556926 0.0 1.0000\n Cl Cl8 1.0 0.9430739999999997 0.9430740000000002 0.0 1.0000\n Ru Ru1 1.0 0.559065618 0.7155656180000001 0.244131236 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6387a062-f833-48cf-8c8b-f66b4eb26fc3", "mp_id": "mp-887412", "action_prompt": "Insert a Pb atom in the line between atoms at indices 31 and 23, and the inserted atom must be 7.43 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48\"\n_cell_length_a 8.7929821\n_cell_length_b 8.7929821\n_cell_length_c 14.49430022\n_cell_angle_alpha 73.87592186\n_cell_angle_beta 73.87592186\n_cell_angle_gamma 60.64011866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8578419999999999 0.234185 0.761511 1.0000\n Li Li2 1.0 0.5030149999999999 0.24579700000000002 0.873285 1.0000\n Li Li3 1.0 0.7658150000000001 0.142158 0.238489 1.0000\n Li Li4 1.0 0.24896600000000016 0.998596 0.6248109999999999 1.0000\n Li Li5 1.0 0.6418689999999997 0.7646420000000002 0.488494 1.0000\n Li Li6 1.0 0.7366530000000001 0.857857 0.010686 1.0000\n Li Li7 1.0 0.2633849999999999 0.6407029999999997 0.736403 1.0000\n Li Li8 1.0 0.3592970000000001 0.7366149999999999 0.263597 1.0000\n Li Li9 1.0 0.7542030000000002 0.4969849999999997 0.126715 1.0000\n Li Li10 1.0 0.0014040000000000062 0.751034 0.375189 1.0000\n Li Li11 1.0 0.23535800000000007 0.358131 0.511506 1.0000\n Li Li12 1.0 0.142143 0.263347 0.989314 1.0000\n Mn Mn1 1.0 0.677573 0.4227129999999999 0.340463 1.0000\n Mn Mn2 1.0 0.5772869999999998 0.3224269999999999 0.659537 1.0000\n V V1 1.0 0.42483799999999994 0.180882 0.087924 1.0000\n V V2 1.0 0.31673300000000004 0.07815200000000001 0.411713 1.0000\n V V3 1.0 0.9218479999999998 0.683267 0.5882870000000001 1.0000\n V V4 1.0 0.1824560000000002 0.9218789999999999 0.837855 1.0000\n V V5 1.0 0.8191179999999997 0.575162 0.912076 1.0000\n V V6 1.0 0.07812100000000011 0.8175439999999998 0.162145 1.0000\n P P1 1.0 0.867838 0.917583 0.758502 1.0000\n P P2 1.0 0.631532 0.084558 0.494378 1.0000\n P P3 1.0 0.827186 0.172814 0.0 1.0000\n P P4 1.0 0.08241699999999995 0.13216200000000003 0.241498 1.0000\n P P5 1.0 0.6740650000000001 0.8243939999999998 0.250802 1.0000\n P P6 1.0 0.58147 0.631206 0.74185 1.0000\n P P7 1.0 0.419772 0.866887 0.006409 1.0000\n P P8 1.0 0.3181849999999997 0.681815 0.49999999999999994 1.0000\n P P9 1.0 0.9154420000000001 0.368468 0.505622 1.0000\n P P10 1.0 0.17560599999999998 0.32593500000000003 0.749198 1.0000\n P P11 1.0 0.368794 0.41853 0.25815 1.0000\n P P12 1.0 0.13311300000000012 0.5802279999999997 0.993591 1.0000\n O O1 1.0 0.7183970000000001 0.10577499999999998 0.767217 1.0000\n O O2 1.0 0.615387 0.16522199999999998 0.579033 1.0000\n O O3 1.0 0.6696779999999999 0.19332600000000003 0.394745 1.0000\n O O4 1.0 0.838817 0.7995729999999999 0.856236 1.0000\n O O5 1.0 0.880246 0.8412430000000001 0.672736 1.0000\n O O6 1.0 0.19202000000000002 0.141914 0.74665 1.0000\n O O7 1.0 0.898598 0.052526 0.093804 1.0000\n O O8 1.0 0.452356 0.07425 0.509845 1.0000\n O O9 1.0 0.947474 0.10140200000000003 0.906196 1.0000\n O O10 1.0 0.106839 0.219127 0.509962 1.0000\n O O11 1.0 0.7808730000000002 0.8931609999999998 0.490037 1.0000\n O O12 1.0 0.6439099999999998 0.18862899999999996 0.996835 1.0000\n O O13 1.0 0.8580859999999998 0.8079799999999996 0.25335 1.0000\n O O14 1.0 0.1587569999999999 0.11975400000000001 0.32726399999999994 1.0000\n O O15 1.0 0.6596769999999995 0.610456 0.828022 1.0000\n O O16 1.0 0.5540130000000001 0.8978819999999998 0.34431 1.0000\n O O17 1.0 0.20042700000000002 0.1611829999999999 0.143764 1.0000\n O O18 1.0 0.39055600000000007 0.781352 0.737777 1.0000\n O O19 1.0 0.603254 0.944991 0.156582 1.0000\n O O20 1.0 0.693212 0.666298 0.643544 1.0000\n O O21 1.0 0.048390999999999844 0.9271930000000002 0.740435 1.0000\n O O22 1.0 0.43299299999999985 0.04474799999999997 0.989603 1.0000\n O O23 1.0 0.30294400000000005 0.865215 0.503547 1.0000\n O O24 1.0 0.92575 0.547644 0.490155 1.0000\n O O25 1.0 0.07280700000000001 0.9516090000000001 0.259565 1.0000\n O O26 1.0 0.685406 0.642768 0.247705 1.0000\n O O27 1.0 0.5706690000000001 0.45095100000000005 0.75592 1.0000\n O O28 1.0 0.9552519999999999 0.567007 0.010397 1.0000\n O O29 1.0 0.30777600000000005 0.832266 0.105141 1.0000\n O O30 1.0 0.38725200000000004 0.563013 0.594073 1.0000\n O O31 1.0 0.6106639999999998 0.715089 0.011149 1.0000\n O O32 1.0 0.8066740000000002 0.33032199999999995 0.6052549999999999 1.0000\n O O33 1.0 0.436987 0.6127479999999997 0.405927 1.0000\n O O34 1.0 0.3403139999999999 0.8829060000000001 0.92144 1.0000\n O O35 1.0 0.834778 0.384613 0.420967 1.0000\n O O36 1.0 0.134785 0.697056 0.496453 1.0000\n O O37 1.0 0.3572319999999998 0.31459400000000004 0.752295 1.0000\n O O38 1.0 0.218648 0.609444 0.262223 1.0000\n O O39 1.0 0.894225 0.281603 0.232783 1.0000\n O O40 1.0 0.05500899999999998 0.396746 0.843418 1.0000\n O O41 1.0 0.549049 0.429331 0.24408 1.0000\n O O42 1.0 0.10211799999999994 0.445987 0.65569 1.0000\n O O43 1.0 0.8113709999999998 0.35609 0.003165 1.0000\n O O44 1.0 0.117094 0.659686 0.07856 1.0000\n O O45 1.0 0.16773399999999994 0.6922240000000001 0.894859 1.0000\n O O46 1.0 0.333702 0.30678800000000006 0.35645599999999994 1.0000\n O O47 1.0 0.38954399999999995 0.34032300000000004 0.17197799999999996 1.0000\n O O48 1.0 0.28491099999999997 0.38933599999999996 0.988851 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48Pb\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48 Pb1\"\n_cell_length_a 8.7929821\n_cell_length_b 8.7929821\n_cell_length_c 14.49430022\n_cell_angle_alpha 73.87592186\n_cell_angle_beta 73.87592186\n_cell_angle_gamma 60.64011866\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8578419999999999 0.234185 0.761511 1.0000\n Li Li2 1.0 0.5030149999999999 0.24579700000000002 0.873285 1.0000\n Li Li3 1.0 0.7658150000000001 0.142158 0.238489 1.0000\n Li Li4 1.0 0.24896600000000016 0.998596 0.6248109999999999 1.0000\n Li Li5 1.0 0.6418689999999997 0.7646420000000002 0.488494 1.0000\n Li Li6 1.0 0.7366530000000001 0.857857 0.010686 1.0000\n Li Li7 1.0 0.2633849999999999 0.6407029999999997 0.736403 1.0000\n Li Li8 1.0 0.3592970000000001 0.7366149999999999 0.263597 1.0000\n Li Li9 1.0 0.7542030000000002 0.4969849999999997 0.126715 1.0000\n Li Li10 1.0 0.0014040000000000062 0.751034 0.375189 1.0000\n Li Li11 1.0 0.23535800000000007 0.358131 0.511506 1.0000\n Li Li12 1.0 0.142143 0.263347 0.989314 1.0000\n Mn Mn1 1.0 0.677573 0.4227129999999999 0.340463 1.0000\n Mn Mn2 1.0 0.5772869999999998 0.3224269999999999 0.659537 1.0000\n V V1 1.0 0.42483799999999994 0.180882 0.087924 1.0000\n V V2 1.0 0.31673300000000004 0.07815200000000001 0.411713 1.0000\n V V3 1.0 0.9218479999999998 0.683267 0.5882870000000001 1.0000\n V V4 1.0 0.1824560000000002 0.9218789999999999 0.837855 1.0000\n V V5 1.0 0.8191179999999997 0.575162 0.912076 1.0000\n V V6 1.0 0.07812100000000011 0.8175439999999998 0.162145 1.0000\n P P1 1.0 0.867838 0.917583 0.758502 1.0000\n P P2 1.0 0.631532 0.084558 0.494378 1.0000\n P P3 1.0 0.827186 0.172814 0.0 1.0000\n P P4 1.0 0.08241699999999995 0.13216200000000003 0.241498 1.0000\n P P5 1.0 0.6740650000000001 0.8243939999999998 0.250802 1.0000\n P P6 1.0 0.58147 0.631206 0.74185 1.0000\n P P7 1.0 0.419772 0.866887 0.006409 1.0000\n P P8 1.0 0.3181849999999997 0.681815 0.49999999999999994 1.0000\n P P9 1.0 0.9154420000000001 0.368468 0.505622 1.0000\n P P10 1.0 0.17560599999999998 0.32593500000000003 0.749198 1.0000\n P P11 1.0 0.368794 0.41853 0.25815 1.0000\n P P12 1.0 0.13311300000000012 0.5802279999999997 0.993591 1.0000\n O O1 1.0 0.7183970000000001 0.10577499999999998 0.767217 1.0000\n O O2 1.0 0.615387 0.16522199999999998 0.579033 1.0000\n O O3 1.0 0.6696779999999999 0.19332600000000003 0.394745 1.0000\n O O4 1.0 0.838817 0.7995729999999999 0.856236 1.0000\n O O5 1.0 0.880246 0.8412430000000001 0.672736 1.0000\n O O6 1.0 0.19202000000000002 0.141914 0.74665 1.0000\n O O7 1.0 0.898598 0.052526 0.093804 1.0000\n O O8 1.0 0.452356 0.07425 0.509845 1.0000\n O O9 1.0 0.947474 0.10140200000000003 0.906196 1.0000\n O O10 1.0 0.106839 0.219127 0.509962 1.0000\n O O11 1.0 0.7808730000000002 0.8931609999999998 0.490037 1.0000\n O O12 1.0 0.6439099999999998 0.18862899999999996 0.996835 1.0000\n O O13 1.0 0.8580859999999998 0.8079799999999996 0.25335 1.0000\n O O14 1.0 0.1587569999999999 0.11975400000000001 0.32726399999999994 1.0000\n O O15 1.0 0.6596769999999995 0.610456 0.828022 1.0000\n O O16 1.0 0.5540130000000001 0.8978819999999998 0.34431 1.0000\n O O17 1.0 0.20042700000000002 0.1611829999999999 0.143764 1.0000\n O O18 1.0 0.39055600000000007 0.781352 0.737777 1.0000\n O O19 1.0 0.603254 0.944991 0.156582 1.0000\n O O20 1.0 0.693212 0.666298 0.643544 1.0000\n O O21 1.0 0.048390999999999844 0.9271930000000002 0.740435 1.0000\n O O22 1.0 0.43299299999999985 0.04474799999999997 0.989603 1.0000\n O O23 1.0 0.30294400000000005 0.865215 0.503547 1.0000\n O O24 1.0 0.92575 0.547644 0.490155 1.0000\n O O25 1.0 0.07280700000000001 0.9516090000000001 0.259565 1.0000\n O O26 1.0 0.685406 0.642768 0.247705 1.0000\n O O27 1.0 0.5706690000000001 0.45095100000000005 0.75592 1.0000\n O O28 1.0 0.9552519999999999 0.567007 0.010397 1.0000\n O O29 1.0 0.30777600000000005 0.832266 0.105141 1.0000\n O O30 1.0 0.38725200000000004 0.563013 0.594073 1.0000\n O O31 1.0 0.6106639999999998 0.715089 0.011149 1.0000\n O O32 1.0 0.8066740000000002 0.33032199999999995 0.6052549999999999 1.0000\n O O33 1.0 0.436987 0.6127479999999997 0.405927 1.0000\n O O34 1.0 0.3403139999999999 0.8829060000000001 0.92144 1.0000\n O O35 1.0 0.834778 0.384613 0.420967 1.0000\n O O36 1.0 0.134785 0.697056 0.496453 1.0000\n O O37 1.0 0.3572319999999998 0.31459400000000004 0.752295 1.0000\n O O38 1.0 0.218648 0.609444 0.262223 1.0000\n O O39 1.0 0.894225 0.281603 0.232783 1.0000\n O O40 1.0 0.05500899999999998 0.396746 0.843418 1.0000\n O O41 1.0 0.549049 0.429331 0.24408 1.0000\n O O42 1.0 0.10211799999999994 0.445987 0.65569 1.0000\n O O43 1.0 0.8113709999999998 0.35609 0.003165 1.0000\n O O44 1.0 0.117094 0.659686 0.07856 1.0000\n O O45 1.0 0.16773399999999994 0.6922240000000001 0.894859 1.0000\n O O46 1.0 0.333702 0.30678800000000006 0.35645599999999994 1.0000\n O O47 1.0 0.38954399999999995 0.34032300000000004 0.17197799999999996 1.0000\n O O48 1.0 0.28491099999999997 0.38933599999999996 0.988851 1.0000\n Pb Pb1 1.0 0.10360792800000006 0.31945358799999996 0.555872874 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c8f1ef4e-e77d-47fd-830c-c102507e9434", "mp_id": "mp-6268", "action_prompt": "Insert a Mt atom in the line between atoms at indices 26 and 55, and the inserted atom must be 2.91 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Ti8P8O40\n_chemical_formula_sum \"K8 Ti8 P8 O40\"\n_cell_length_a 6.40239156\n_cell_length_b 10.55570413\n_cell_length_c 12.79900886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19773063 0.56340274 0.60694378 1.0000\n K K2 1.0 0.22135289 0.80941941 0.37548805999999996 1.0000\n K K3 1.0 0.72135289 0.30941941 0.12451194 1.0000\n K K4 1.0 0.27864711 0.80941941 0.87548806 1.0000\n K K5 1.0 0.77864711 0.30941941 0.62451194 1.0000\n K K6 1.0 0.69773063 0.06340274 0.8930562199999998 1.0000\n K K7 1.0 0.30226937 0.56340274 0.10694378 1.0000\n K K8 1.0 0.80226937 0.06340274 0.39305622 1.0000\n Ti Ti1 1.0 0.76041745 0.7567996400000001 0.74595264 1.0000\n Ti Ti2 1.0 0.23958255000000003 0.25679964 0.25404736 1.0000\n Ti Ti3 1.0 0.7395825500000001 0.7567996400000001 0.24595263999999997 1.0000\n Ti Ti4 1.0 0.26041745 0.25679964 0.75404736 1.0000\n Ti Ti5 1.0 0.99910367 0.50712475 0.87211076 1.0000\n Ti Ti6 1.0 0.00089633 0.007124750000000001 0.12788924 1.0000\n Ti Ti7 1.0 0.50089633 0.50712475 0.37211076 1.0000\n Ti Ti8 1.0 0.49910367 0.007124750000000001 0.62788924 1.0000\n P P1 1.0 0.83841933 0.7620460900000002 0.99844466 1.0000\n P P2 1.0 0.33841933 0.26204609 0.50155534 1.0000\n P P3 1.0 0.66158067 0.7620460900000002 0.4984446599999999 1.0000\n P P4 1.0 0.16158067000000004 0.26204609 0.00155534 1.0000\n P P5 1.0 0.50297009 0.5128446 0.819704 1.0000\n P P6 1.0 0.49702991000000013 0.0128446 0.18029599999999998 1.0000\n P P7 1.0 0.99702991 0.5128446 0.319704 1.0000\n P P8 1.0 0.00297009 0.0128446 0.6802959999999999 1.0000\n O O1 1.0 0.9635555800000001 0.89916927 0.75231416 1.0000\n O O2 1.0 0.03644442 0.3991692700000001 0.24768584 1.0000\n O O3 1.0 0.53644442 0.89916927 0.25231416 1.0000\n O O4 1.0 0.46355558 0.3991692700000001 0.74768584 1.0000\n O O5 1.0 0.03768485 0.12813182000000004 0.75229726 1.0000\n O O6 1.0 0.96231515 0.62813182 0.24770274 1.0000\n O O7 1.0 0.46231515 0.12813182000000004 0.25229726 1.0000\n O O8 1.0 0.53768485 0.62813182 0.7477027399999999 1.0000\n O O9 1.0 0.19357452000000003 0.98726745 0.61184909 1.0000\n O O10 1.0 0.80642548 0.48726745 0.38815091 1.0000\n O O11 1.0 0.30642548 0.98726745 0.11184909 1.0000\n O O12 1.0 0.69357452 0.48726745 0.88815091 1.0000\n O O13 1.0 0.81358381 0.040663750000000005 0.61121532 1.0000\n O O14 1.0 0.18641619 0.54066375 0.38878468 1.0000\n O O15 1.0 0.68641619 0.040663750000000005 0.11121532 1.0000\n O O16 1.0 0.69684088 0.74095826 0.09421067 1.0000\n O O17 1.0 0.31358381 0.54066375 0.88878468 1.0000\n O O18 1.0 0.45231959 0.38830629000000005 0.27570872 1.0000\n O O19 1.0 0.9523195900000001 0.88830629 0.22429127999999998 1.0000\n O O20 1.0 0.047680410000000006 0.38830629000000005 0.77570872 1.0000\n O O21 1.0 0.46597688 0.1421349 0.72329769 1.0000\n O O22 1.0 0.53402312 0.6421349 0.27670231 1.0000\n O O23 1.0 0.03402312 0.1421349 0.22329769 1.0000\n O O24 1.0 0.96597688 0.6421349 0.77670231 1.0000\n O O25 1.0 0.48802624 0.15092153000000003 0.51373966 1.0000\n O O26 1.0 0.51197376 0.65092153 0.48626034 1.0000\n O O27 1.0 0.01197476 0.15092153000000003 0.01373966 1.0000\n O O28 1.0 0.9880262400000001 0.65092153 0.98626034 1.0000\n O O29 1.0 0.46658757 0.3845772300000001 0.49004905 1.0000\n O O30 1.0 0.53341243 0.8845772300000002 0.50995095 1.0000\n O O31 1.0 0.03341243 0.3845772300000001 0.99004905 1.0000\n O O32 1.0 0.96658757 0.8845772300000002 0.00995095 1.0000\n O O33 1.0 0.19930204 0.27997127 0.59852614 1.0000\n O O34 1.0 0.80069796 0.7799712700000001 0.40147386 1.0000\n O O35 1.0 0.30069796 0.27997127 0.09852614 1.0000\n O O36 1.0 0.6993020400000001 0.7799712700000001 0.90147386 1.0000\n O O37 1.0 0.19684088000000005 0.24095826 0.40578933 1.0000\n O O38 1.0 0.80315912 0.74095826 0.59421067 1.0000\n O O39 1.0 0.30315912 0.24095826 0.90578933 1.0000\n O O40 1.0 0.54768041 0.88830629 0.72429128 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Ti8P8O40Mt\n_chemical_formula_sum \"K8 Ti8 P8 O40 Mt1\"\n_cell_length_a 6.40239156\n_cell_length_b 10.55570413\n_cell_length_c 12.79900886\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.19773063 0.56340274 0.60694378 1.0000\n K K2 1.0 0.22135289 0.80941941 0.37548805999999996 1.0000\n K K3 1.0 0.72135289 0.30941941 0.12451194 1.0000\n K K4 1.0 0.27864711 0.80941941 0.87548806 1.0000\n K K5 1.0 0.77864711 0.30941941 0.62451194 1.0000\n K K6 1.0 0.69773063 0.06340274 0.8930562199999998 1.0000\n K K7 1.0 0.30226937 0.56340274 0.10694378 1.0000\n K K8 1.0 0.80226937 0.06340274 0.39305622 1.0000\n Ti Ti1 1.0 0.76041745 0.7567996400000001 0.74595264 1.0000\n Ti Ti2 1.0 0.23958255000000003 0.25679964 0.25404736 1.0000\n Ti Ti3 1.0 0.7395825500000001 0.7567996400000001 0.24595263999999997 1.0000\n Ti Ti4 1.0 0.26041745 0.25679964 0.75404736 1.0000\n Ti Ti5 1.0 0.99910367 0.50712475 0.87211076 1.0000\n Ti Ti6 1.0 0.00089633 0.007124750000000001 0.12788924 1.0000\n Ti Ti7 1.0 0.50089633 0.50712475 0.37211076 1.0000\n Ti Ti8 1.0 0.49910367 0.007124750000000001 0.62788924 1.0000\n P P1 1.0 0.83841933 0.7620460900000002 0.99844466 1.0000\n P P2 1.0 0.33841933 0.26204609 0.50155534 1.0000\n P P3 1.0 0.66158067 0.7620460900000002 0.4984446599999999 1.0000\n P P4 1.0 0.16158067000000004 0.26204609 0.00155534 1.0000\n P P5 1.0 0.50297009 0.5128446 0.819704 1.0000\n P P6 1.0 0.49702991000000013 0.0128446 0.18029599999999998 1.0000\n P P7 1.0 0.99702991 0.5128446 0.319704 1.0000\n P P8 1.0 0.00297009 0.0128446 0.6802959999999999 1.0000\n O O1 1.0 0.9635555800000001 0.89916927 0.75231416 1.0000\n O O2 1.0 0.03644442 0.3991692700000001 0.24768584 1.0000\n O O3 1.0 0.53644442 0.89916927 0.25231416 1.0000\n O O4 1.0 0.46355558 0.3991692700000001 0.74768584 1.0000\n O O5 1.0 0.03768485 0.12813182000000004 0.75229726 1.0000\n O O6 1.0 0.96231515 0.62813182 0.24770274 1.0000\n O O7 1.0 0.46231515 0.12813182000000004 0.25229726 1.0000\n O O8 1.0 0.53768485 0.62813182 0.7477027399999999 1.0000\n O O9 1.0 0.19357452000000003 0.98726745 0.61184909 1.0000\n O O10 1.0 0.80642548 0.48726745 0.38815091 1.0000\n O O11 1.0 0.30642548 0.98726745 0.11184909 1.0000\n O O12 1.0 0.69357452 0.48726745 0.88815091 1.0000\n O O13 1.0 0.81358381 0.040663750000000005 0.61121532 1.0000\n O O14 1.0 0.18641619 0.54066375 0.38878468 1.0000\n O O15 1.0 0.68641619 0.040663750000000005 0.11121532 1.0000\n O O16 1.0 0.69684088 0.74095826 0.09421067 1.0000\n O O17 1.0 0.31358381 0.54066375 0.88878468 1.0000\n O O18 1.0 0.45231959 0.38830629000000005 0.27570872 1.0000\n O O19 1.0 0.9523195900000001 0.88830629 0.22429127999999998 1.0000\n O O20 1.0 0.047680410000000006 0.38830629000000005 0.77570872 1.0000\n O O21 1.0 0.46597688 0.1421349 0.72329769 1.0000\n O O22 1.0 0.53402312 0.6421349 0.27670231 1.0000\n O O23 1.0 0.03402312 0.1421349 0.22329769 1.0000\n O O24 1.0 0.96597688 0.6421349 0.77670231 1.0000\n O O25 1.0 0.48802624 0.15092153000000003 0.51373966 1.0000\n O O26 1.0 0.51197376 0.65092153 0.48626034 1.0000\n O O27 1.0 0.01197476 0.15092153000000003 0.01373966 1.0000\n O O28 1.0 0.9880262400000001 0.65092153 0.98626034 1.0000\n O O29 1.0 0.46658757 0.3845772300000001 0.49004905 1.0000\n O O30 1.0 0.53341243 0.8845772300000002 0.50995095 1.0000\n O O31 1.0 0.03341243 0.3845772300000001 0.99004905 1.0000\n O O32 1.0 0.96658757 0.8845772300000002 0.00995095 1.0000\n O O33 1.0 0.19930204 0.27997127 0.59852614 1.0000\n O O34 1.0 0.80069796 0.7799712700000001 0.40147386 1.0000\n O O35 1.0 0.30069796 0.27997127 0.09852614 1.0000\n O O36 1.0 0.6993020400000001 0.7799712700000001 0.90147386 1.0000\n O O37 1.0 0.19684088000000005 0.24095826 0.40578933 1.0000\n O O38 1.0 0.80315912 0.74095826 0.59421067 1.0000\n O O39 1.0 0.30315912 0.24095826 0.90578933 1.0000\n O O40 1.0 0.54768041 0.88830629 0.72429128 1.0000\n Mt Mt1 1.0 0.8375446249999999 0.8889548420000002 0.082659913 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89f08673-17fe-48f5-8368-a79be4aec813", "mp_id": "mp-756993", "action_prompt": "Insert a Ti atom in the line between atoms at indices 2 and 19, and the inserted atom must be 0.89 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co2P4O14\n_chemical_formula_sum \"Li4 Co2 P4 O14\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co2P4O14Ti\n_chemical_formula_sum \"Li4 Co2 P4 O14 Ti1\"\n_cell_length_a 5.03760902\n_cell_length_b 7.68650501\n_cell_length_c 7.685553040000001\n_cell_angle_alpha 90.00303369\n_cell_angle_beta 89.98939698\n_cell_angle_gamma 89.99431428\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.537404 0.21681000000000009 0.716852 1.0000\n Li Li2 1.0 0.46273 0.2830990000000001 0.21670199999999992 1.0000\n Li Li3 1.0 0.4626990000000001 0.7168720000000001 0.783334 1.0000\n Li Li4 1.0 0.537202 0.7833340000000001 0.28322899999999995 1.0000\n Co Co1 1.0 0.9999500000000001 0.4999540000000002 0.5000189999999999 1.0000\n Co Co2 1.0 6.90000000000001e-05 2.199999999999999e-05 0.9999529999999996 1.0000\n P P1 1.0 0.9012480000000003 0.142457 0.3574519999999998 1.0000\n P P2 1.0 0.09871300000000001 0.357487 0.8575239999999996 1.0000\n P P3 1.0 0.09877400000000001 0.642597 0.1425039999999999 1.0000\n P P4 1.0 0.9012460000000002 0.857452 0.6425189999999996 1.0000\n O O1 1.0 0.807097 0.999861 0.49989399999999984 1.0000\n O O2 1.0 0.19292 0.500024 9.999999999999996e-06 1.0000\n O O3 1.0 0.19830300000000006 0.1547010000000001 0.34514999999999985 1.0000\n O O4 1.0 0.8016430000000001 0.345215 0.8453479999999997 1.0000\n O O5 1.0 0.801754 0.654918 0.15472 1.0000\n O O6 1.0 0.1983000000000001 0.845213 0.6547879999999997 1.0000\n O O7 1.0 0.758601 0.080648 0.189731 1.0000\n O O8 1.0 0.241447 0.189825 0.9194059999999996 1.0000\n O O9 1.0 0.7586220000000001 0.31013900000000016 0.419452 1.0000\n O O10 1.0 0.24133500000000002 0.419311 0.6897749999999997 1.0000\n O O11 1.0 0.241273 0.580717 0.310261 1.0000\n O O12 1.0 0.7586230000000002 0.689729 0.5807249999999999 1.0000\n O O13 1.0 0.241456 0.810257 0.08054199999999996 1.0000\n O O14 1.0 0.7585970000000001 0.919458 0.8102089999999996 1.0000\n Ti Ti1 1.0 0.3885420600000001 0.617189065 0.7519917349999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3d4d266-588e-4ad2-aa4c-b30ff81eb5a7", "mp_id": "mp-1074681", "action_prompt": "Insert a Pm atom in the line between atoms at indices 7 and 9, and the inserted atom must be 1.66 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Si4\n_chemical_formula_sum \"Mg8 Si4\"\n_cell_length_a 5.93236\n_cell_length_b 5.96547598\n_cell_length_c 8.00932459\n_cell_angle_alpha 72.49366508999998\n_cell_angle_beta 69.2499841\n_cell_angle_gamma 60.56001291999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46100399999999997 0.8322630000000001 0.641285 1.0000\n Mg Mg2 1.0 0.241406 0.11700100000000005 0.31340799999999985 1.0000\n Mg Mg3 1.0 0.7520330000000002 0.08442500000000003 0.3366059999999999 1.0000\n Mg Mg4 1.0 0.06281900000000006 0.7902840000000002 0.9930729999999997 1.0000\n Mg Mg5 1.0 0.26361400000000007 0.586302 0.345043 1.0000\n Mg Mg6 1.0 0.944593 0.3349200000000001 0.6717529999999999 1.0000\n Mg Mg7 1.0 0.42706200000000005 0.32952899999999996 0.707457 1.0000\n Mg Mg8 1.0 0.562564 0.833211 0.991517 1.0000\n Si Si1 1.0 0.0064750000000000025 0.299899 0.02157599999999999 1.0000\n Si Si2 1.0 0.9668710000000006 0.841478 0.6472979999999997 1.0000\n Si Si3 1.0 0.750145 0.602843 0.324732 1.0000\n Si Si4 1.0 0.5618840000000002 0.347955 0.006143999999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Si4Pm\n_chemical_formula_sum \"Mg8 Si4 Pm1\"\n_cell_length_a 5.93236\n_cell_length_b 5.96547598\n_cell_length_c 8.00932459\n_cell_angle_alpha 72.49366508999998\n_cell_angle_beta 69.2499841\n_cell_angle_gamma 60.56001291999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.46100399999999997 0.8322630000000001 0.641285 1.0000\n Mg Mg2 1.0 0.241406 0.11700100000000005 0.31340799999999985 1.0000\n Mg Mg3 1.0 0.7520330000000002 0.08442500000000003 0.3366059999999999 1.0000\n Mg Mg4 1.0 0.06281900000000006 0.7902840000000002 0.9930729999999997 1.0000\n Mg Mg5 1.0 0.26361400000000007 0.586302 0.345043 1.0000\n Mg Mg6 1.0 0.944593 0.3349200000000001 0.6717529999999999 1.0000\n Mg Mg7 1.0 0.42706200000000005 0.32952899999999996 0.707457 1.0000\n Mg Mg8 1.0 0.562564 0.833211 0.991517 1.0000\n Si Si1 1.0 0.0064750000000000025 0.299899 0.02157599999999999 1.0000\n Si Si2 1.0 0.9668710000000006 0.841478 0.6472979999999997 1.0000\n Si Si3 1.0 0.750145 0.602843 0.324732 1.0000\n Si Si4 1.0 0.5618840000000002 0.347955 0.006143999999999998 1.0000\n Pm Pm1 1.0 0.7893802270000004 0.8378487870000001 0.7984101409999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e3318ee-6ff5-4b91-a05e-8419256aca2e", "mp_id": "mp-1329603", "action_prompt": "Insert a Mc atom in the line between atoms at indices 60 and 58, and the inserted atom must be 4.55 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co25Ru5O40\n_chemical_formula_sum \"Co25 Ru5 O40\"\n_cell_length_a 5.973115\n_cell_length_b 6.03675527\n_cell_length_c 24.66371742\n_cell_angle_alpha 96.50873011000002\n_cell_angle_beta 89.95766884\n_cell_angle_gamma 119.43259165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.5126400000000001 0.9790200000000002 0.07367 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.197916 0.30192800000000003 0.09893800000000001 1.0000\n Co Co4 1.0 0.11297999999999994 0.3579260000000001 0.8729590000000002 1.0000\n Co Co5 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Co Co6 1.0 0.802084 0.6980720000000001 0.9010620000000001 1.0000\n Co Co7 1.0 0.7145379999999999 0.754451 0.673583 1.0000\n Co Co8 1.0 0.10056500000000021 0.9047650000000004 0.8002950000000001 1.0000\n Co Co9 1.0 0.48735999999999996 0.020980000000000065 0.9263300000000001 1.0000\n Co Co10 1.0 0.402044 0.103571 0.700289 1.0000\n Co Co11 1.0 0.31212499999999993 0.150643 0.473123 1.0000\n Co Co12 1.0 0.602304 0.903595 0.8006040000000002 1.0000\n Co Co13 1.0 0.7012109999999998 0.30165 0.60044 1.0000\n Co Co14 1.0 0.08871300000000007 0.4529050000000001 0.727223 1.0000\n Co Co15 1.0 0.2008459999999999 0.30222099999999996 0.600255 1.0000\n Co Co16 1.0 0.9112869999999997 0.547095 0.272777 1.0000\n Co Co17 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co18 1.0 0.298789 0.6983500000000001 0.3995600000000001 1.0000\n Co Co19 1.0 0.39769600000000005 0.09640500000000003 0.19939600000000002 1.0000\n Co Co20 1.0 0.7991539999999998 0.697779 0.39974500000000013 1.0000\n Co Co21 1.0 0.6878749999999998 0.849357 0.526877 1.0000\n Co Co22 1.0 0.597956 0.8964290000000001 0.299711 1.0000\n Co Co23 1.0 0.899435 0.095235 0.199705 1.0000\n Co Co24 1.0 0.28546199999999994 0.24554900000000005 0.326417 1.0000\n Co Co25 1.0 0.88702 0.642074 0.127041 1.0000\n Ru Ru1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru2 1.0 0.20157299999999997 0.802681 0.600149 1.0000\n Ru Ru3 1.0 0.5991120000000001 0.40321600000000013 0.8000040000000002 1.0000\n Ru Ru4 1.0 0.40088799999999997 0.5967840000000001 0.199996 1.0000\n Ru Ru5 1.0 0.7984269999999998 0.19731900000000002 0.39985100000000007 1.0000\n O O1 1.0 0.861178 0.170691 0.046946 1.0000\n O O2 1.0 0.14193399999999995 0.35780500000000004 0.9536020000000001 1.0000\n O O3 1.0 0.333783 0.170564 0.046323 1.0000\n O O4 1.0 0.327061 0.633604 0.046975 1.0000\n O O5 1.0 0.6729389999999998 0.366396 0.953025 1.0000\n O O6 1.0 0.4642269999999999 0.544537 0.847403 1.0000\n O O7 1.0 0.6662169999999998 0.8294360000000001 0.9536770000000002 1.0000\n O O8 1.0 0.8580659999999998 0.642195 0.046398 1.0000\n O O9 1.0 0.7414159999999999 0.732813 0.754349 1.0000\n O O10 1.0 0.9276830000000001 0.5504080000000001 0.846511 1.0000\n O O11 1.0 0.93103 0.017279000000000024 0.846244 1.0000\n O O12 1.0 0.1388220000000002 0.8293090000000005 0.9530540000000002 1.0000\n O O13 1.0 0.27245 0.794353 0.753702 1.0000\n O O14 1.0 0.06637600000000012 0.9454760000000002 0.647787 1.0000\n O O15 1.0 0.4587849999999999 0.07159500000000002 0.845553 1.0000\n O O16 1.0 0.271107 0.258057 0.754271 1.0000\n O O17 1.0 0.34212399999999993 0.131265 0.553999 1.0000\n O O18 1.0 0.528463 0.945494 0.646798 1.0000\n O O19 1.0 0.736143 0.2623650000000002 0.752851 1.0000\n O O20 1.0 0.5304840000000001 0.41357800000000006 0.647432 1.0000\n O O21 1.0 0.871225 0.19075 0.552974 1.0000\n O O22 1.0 0.6634519999999997 0.34105500000000005 0.446988 1.0000\n O O23 1.0 0.874871 0.658833 0.553774 1.0000\n O O24 1.0 0.060589000000000025 0.4738840000000001 0.646449 1.0000\n O O25 1.0 0.939411 0.526116 0.353551 1.0000\n O O26 1.0 0.12512900000000002 0.34116700000000005 0.44622600000000007 1.0000\n O O27 1.0 0.33654799999999996 0.658945 0.553012 1.0000\n O O28 1.0 0.12877500000000003 0.8092500000000001 0.447026 1.0000\n O O29 1.0 0.263857 0.737635 0.24714900000000006 1.0000\n O O30 1.0 0.469516 0.586422 0.35256800000000005 1.0000\n O O31 1.0 0.657876 0.8687350000000003 0.4460010000000001 1.0000\n O O32 1.0 0.47153699999999993 0.05450600000000004 0.3532020000000001 1.0000\n O O33 1.0 0.541215 0.928405 0.154447 1.0000\n O O34 1.0 0.728893 0.7419430000000001 0.2457290000000001 1.0000\n O O35 1.0 0.72755 0.20564700000000002 0.246298 1.0000\n O O36 1.0 0.933624 0.05452399999999998 0.35221300000000005 1.0000\n O O37 1.0 0.06897000000000014 0.9827210000000002 0.153756 1.0000\n O O38 1.0 0.072317 0.449592 0.153489 1.0000\n O O39 1.0 0.2585839999999999 0.267187 0.24565100000000004 1.0000\n O O40 1.0 0.535773 0.45546300000000006 0.152597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co25Ru5O40Mc\n_chemical_formula_sum \"Co25 Ru5 O40 Mc1\"\n_cell_length_a 5.973115\n_cell_length_b 6.03675527\n_cell_length_c 24.66371742\n_cell_angle_alpha 96.50873011000002\n_cell_angle_beta 89.95766884\n_cell_angle_gamma 119.43259165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.5126400000000001 0.9790200000000002 0.07367 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.197916 0.30192800000000003 0.09893800000000001 1.0000\n Co Co4 1.0 0.11297999999999994 0.3579260000000001 0.8729590000000002 1.0000\n Co Co5 1.0 0.49999999999999983 0.49999999999999994 0.0 1.0000\n Co Co6 1.0 0.802084 0.6980720000000001 0.9010620000000001 1.0000\n Co Co7 1.0 0.7145379999999999 0.754451 0.673583 1.0000\n Co Co8 1.0 0.10056500000000021 0.9047650000000004 0.8002950000000001 1.0000\n Co Co9 1.0 0.48735999999999996 0.020980000000000065 0.9263300000000001 1.0000\n Co Co10 1.0 0.402044 0.103571 0.700289 1.0000\n Co Co11 1.0 0.31212499999999993 0.150643 0.473123 1.0000\n Co Co12 1.0 0.602304 0.903595 0.8006040000000002 1.0000\n Co Co13 1.0 0.7012109999999998 0.30165 0.60044 1.0000\n Co Co14 1.0 0.08871300000000007 0.4529050000000001 0.727223 1.0000\n Co Co15 1.0 0.2008459999999999 0.30222099999999996 0.600255 1.0000\n Co Co16 1.0 0.9112869999999997 0.547095 0.272777 1.0000\n Co Co17 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Co Co18 1.0 0.298789 0.6983500000000001 0.3995600000000001 1.0000\n Co Co19 1.0 0.39769600000000005 0.09640500000000003 0.19939600000000002 1.0000\n Co Co20 1.0 0.7991539999999998 0.697779 0.39974500000000013 1.0000\n Co Co21 1.0 0.6878749999999998 0.849357 0.526877 1.0000\n Co Co22 1.0 0.597956 0.8964290000000001 0.299711 1.0000\n Co Co23 1.0 0.899435 0.095235 0.199705 1.0000\n Co Co24 1.0 0.28546199999999994 0.24554900000000005 0.326417 1.0000\n Co Co25 1.0 0.88702 0.642074 0.127041 1.0000\n Ru Ru1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ru Ru2 1.0 0.20157299999999997 0.802681 0.600149 1.0000\n Ru Ru3 1.0 0.5991120000000001 0.40321600000000013 0.8000040000000002 1.0000\n Ru Ru4 1.0 0.40088799999999997 0.5967840000000001 0.199996 1.0000\n Ru Ru5 1.0 0.7984269999999998 0.19731900000000002 0.39985100000000007 1.0000\n O O1 1.0 0.861178 0.170691 0.046946 1.0000\n O O2 1.0 0.14193399999999995 0.35780500000000004 0.9536020000000001 1.0000\n O O3 1.0 0.333783 0.170564 0.046323 1.0000\n O O4 1.0 0.327061 0.633604 0.046975 1.0000\n O O5 1.0 0.6729389999999998 0.366396 0.953025 1.0000\n O O6 1.0 0.4642269999999999 0.544537 0.847403 1.0000\n O O7 1.0 0.6662169999999998 0.8294360000000001 0.9536770000000002 1.0000\n O O8 1.0 0.8580659999999998 0.642195 0.046398 1.0000\n O O9 1.0 0.7414159999999999 0.732813 0.754349 1.0000\n O O10 1.0 0.9276830000000001 0.5504080000000001 0.846511 1.0000\n O O11 1.0 0.93103 0.017279000000000024 0.846244 1.0000\n O O12 1.0 0.1388220000000002 0.8293090000000005 0.9530540000000002 1.0000\n O O13 1.0 0.27245 0.794353 0.753702 1.0000\n O O14 1.0 0.06637600000000012 0.9454760000000002 0.647787 1.0000\n O O15 1.0 0.4587849999999999 0.07159500000000002 0.845553 1.0000\n O O16 1.0 0.271107 0.258057 0.754271 1.0000\n O O17 1.0 0.34212399999999993 0.131265 0.553999 1.0000\n O O18 1.0 0.528463 0.945494 0.646798 1.0000\n O O19 1.0 0.736143 0.2623650000000002 0.752851 1.0000\n O O20 1.0 0.5304840000000001 0.41357800000000006 0.647432 1.0000\n O O21 1.0 0.871225 0.19075 0.552974 1.0000\n O O22 1.0 0.6634519999999997 0.34105500000000005 0.446988 1.0000\n O O23 1.0 0.874871 0.658833 0.553774 1.0000\n O O24 1.0 0.060589000000000025 0.4738840000000001 0.646449 1.0000\n O O25 1.0 0.939411 0.526116 0.353551 1.0000\n O O26 1.0 0.12512900000000002 0.34116700000000005 0.44622600000000007 1.0000\n O O27 1.0 0.33654799999999996 0.658945 0.553012 1.0000\n O O28 1.0 0.12877500000000003 0.8092500000000001 0.447026 1.0000\n O O29 1.0 0.263857 0.737635 0.24714900000000006 1.0000\n O O30 1.0 0.469516 0.586422 0.35256800000000005 1.0000\n O O31 1.0 0.657876 0.8687350000000003 0.4460010000000001 1.0000\n O O32 1.0 0.47153699999999993 0.05450600000000004 0.3532020000000001 1.0000\n O O33 1.0 0.541215 0.928405 0.154447 1.0000\n O O34 1.0 0.728893 0.7419430000000001 0.2457290000000001 1.0000\n O O35 1.0 0.72755 0.20564700000000002 0.246298 1.0000\n O O36 1.0 0.933624 0.05452399999999998 0.35221300000000005 1.0000\n O O37 1.0 0.06897000000000014 0.9827210000000002 0.153756 1.0000\n O O38 1.0 0.072317 0.449592 0.153489 1.0000\n O O39 1.0 0.2585839999999999 0.267187 0.24565100000000004 1.0000\n O O40 1.0 0.535773 0.45546300000000006 0.152597 1.0000\n Mc Mc1 1.0 0.315867508 0.7549402000000001 0.27339746400000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "524a89fc-ce63-492e-a1fc-14c5fa7f03f0", "mp_id": "mp-1214345", "action_prompt": "Insert a Ag atom in the line between atoms at indices 33 and 27, and the inserted atom must be 7.28 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Si24Pt10\n_chemical_formula_sum \"Ba2 Si24 Pt10\"\n_cell_length_a 16.58533801\n_cell_length_b 16.58533801\n_cell_length_c 6.1212748900000005\n_cell_angle_alpha 89.96243284\n_cell_angle_beta 89.96243284\n_cell_angle_gamma 158.65666674999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8753258600000001 0.12467414000000002 0.0 1.0000\n Ba Ba2 1.0 0.12467413999999999 0.87532586 0.0 1.0000\n Si Si1 1.0 0.70683165 0.78685047 0.25263494 1.0000\n Si Si2 1.0 0.29316835 0.21314953 0.7473650600000002 1.0000\n Si Si3 1.0 0.21314953 0.29316835 0.7473650600000002 1.0000\n Si Si4 1.0 0.78685047 0.70683165 0.25263494 1.0000\n Si Si5 1.0 0.6428662700000001 0.91948453 0.50058573 1.0000\n Si Si6 1.0 0.35713373 0.08051547 0.4994142700000001 1.0000\n Si Si7 1.0 0.08051547000000008 0.35713373000000004 0.4994142700000001 1.0000\n Si Si8 1.0 0.9194845300000001 0.64286627 0.50058573 1.0000\n Si Si9 1.0 0.63721605 0.3597154 0.21876000000000007 1.0000\n Si Si10 1.0 0.36278395 0.6402846 0.78124 1.0000\n Si Si11 1.0 0.6402846000000001 0.36278395 0.78124 1.0000\n Si Si12 1.0 0.3597154 0.63721605 0.21876000000000007 1.0000\n Si Si13 1.0 0.3574521900000003 0.91511076 0.13397009 1.0000\n Si Si14 1.0 0.6425478100000003 0.08488924 0.86602991 1.0000\n Si Si15 1.0 0.08488924000000002 0.64254781 0.86602991 1.0000\n Si Si16 1.0 0.91511076 0.35745219 0.13397009 1.0000\n Si Si17 1.0 0.42099744 0.85471892 0.36957975 1.0000\n Si Si18 1.0 0.5790025600000003 0.14528108 0.63042025 1.0000\n Si Si19 1.0 0.14528108 0.57900256 0.63042025 1.0000\n Si Si20 1.0 0.85471892 0.42099744000000006 0.36957975 1.0000\n Si Si21 1.0 0.29356685 0.21360043 0.25303642 1.0000\n Si Si22 1.0 0.70643315 0.78639957 0.7469635800000001 1.0000\n Si Si23 1.0 0.7863995700000003 0.70643315 0.7469635800000001 1.0000\n Si Si24 1.0 0.2136004300000001 0.29356685 0.25303642 1.0000\n Pt Pt1 1.0 0.57586118 0.42413882 0.0 1.0000\n Pt Pt2 1.0 0.4241388200000001 0.57586118 0.0 1.0000\n Pt Pt3 1.0 0.0 0.0 0.0 1.0000\n Pt Pt4 1.0 0.9245008 0.0754992 0.49999999999999994 1.0000\n Pt Pt5 1.0 0.07549919999999999 0.9245008 0.49999999999999994 1.0000\n Pt Pt6 1.0 0.70404166 0.29595834 0.0 1.0000\n Pt Pt7 1.0 0.29595834000000026 0.7040416600000001 0.0 1.0000\n Pt Pt8 1.0 0.7973246200000004 0.20267538 0.49999999999999994 1.0000\n Pt Pt9 1.0 0.20267537999999993 0.79732462 0.49999999999999994 1.0000\n Pt Pt10 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Si24Pt10Ag\n_chemical_formula_sum \"Ba2 Si24 Pt10 Ag1\"\n_cell_length_a 16.58533801\n_cell_length_b 16.58533801\n_cell_length_c 6.1212748900000005\n_cell_angle_alpha 89.96243284\n_cell_angle_beta 89.96243284\n_cell_angle_gamma 158.65666674999997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.8753258600000001 0.12467414000000002 0.0 1.0000\n Ba Ba2 1.0 0.12467413999999999 0.87532586 0.0 1.0000\n Si Si1 1.0 0.70683165 0.78685047 0.25263494 1.0000\n Si Si2 1.0 0.29316835 0.21314953 0.7473650600000002 1.0000\n Si Si3 1.0 0.21314953 0.29316835 0.7473650600000002 1.0000\n Si Si4 1.0 0.78685047 0.70683165 0.25263494 1.0000\n Si Si5 1.0 0.6428662700000001 0.91948453 0.50058573 1.0000\n Si Si6 1.0 0.35713373 0.08051547 0.4994142700000001 1.0000\n Si Si7 1.0 0.08051547000000008 0.35713373000000004 0.4994142700000001 1.0000\n Si Si8 1.0 0.9194845300000001 0.64286627 0.50058573 1.0000\n Si Si9 1.0 0.63721605 0.3597154 0.21876000000000007 1.0000\n Si Si10 1.0 0.36278395 0.6402846 0.78124 1.0000\n Si Si11 1.0 0.6402846000000001 0.36278395 0.78124 1.0000\n Si Si12 1.0 0.3597154 0.63721605 0.21876000000000007 1.0000\n Si Si13 1.0 0.3574521900000003 0.91511076 0.13397009 1.0000\n Si Si14 1.0 0.6425478100000003 0.08488924 0.86602991 1.0000\n Si Si15 1.0 0.08488924000000002 0.64254781 0.86602991 1.0000\n Si Si16 1.0 0.91511076 0.35745219 0.13397009 1.0000\n Si Si17 1.0 0.42099744 0.85471892 0.36957975 1.0000\n Si Si18 1.0 0.5790025600000003 0.14528108 0.63042025 1.0000\n Si Si19 1.0 0.14528108 0.57900256 0.63042025 1.0000\n Si Si20 1.0 0.85471892 0.42099744000000006 0.36957975 1.0000\n Si Si21 1.0 0.29356685 0.21360043 0.25303642 1.0000\n Si Si22 1.0 0.70643315 0.78639957 0.7469635800000001 1.0000\n Si Si23 1.0 0.7863995700000003 0.70643315 0.7469635800000001 1.0000\n Si Si24 1.0 0.2136004300000001 0.29356685 0.25303642 1.0000\n Pt Pt1 1.0 0.57586118 0.42413882 0.0 1.0000\n Pt Pt2 1.0 0.4241388200000001 0.57586118 0.0 1.0000\n Pt Pt3 1.0 0.0 0.0 0.0 1.0000\n Pt Pt4 1.0 0.9245008 0.0754992 0.49999999999999994 1.0000\n Pt Pt5 1.0 0.07549919999999999 0.9245008 0.49999999999999994 1.0000\n Pt Pt6 1.0 0.70404166 0.29595834 0.0 1.0000\n Pt Pt7 1.0 0.29595834000000026 0.7040416600000001 0.0 1.0000\n Pt Pt8 1.0 0.7973246200000004 0.20267538 0.49999999999999994 1.0000\n Pt Pt9 1.0 0.20267537999999993 0.79732462 0.49999999999999994 1.0000\n Pt Pt10 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Ag Ag1 1.0 0.5808768560000002 0.41912314399999995 0.21000000000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b2237d15-db0e-47c9-972a-b49281f379bf", "mp_id": "mp-1195020", "action_prompt": "Insert a Ba atom in the line between atoms at indices 15 and 25, and the inserted atom must be 3.72 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Tl4P8Se24Ba\n_chemical_formula_sum \"Pr4 Tl4 P8 Se24 Ba1\"\n_cell_length_a 7.832904\n_cell_length_b 12.042155\n_cell_length_c 12.536434\n_cell_angle_alpha 70.55859086\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.897015 0.405113 0.350073 1.0000\n Pr Pr2 1.0 0.3970150000000002 0.09488699999999999 0.649927 1.0000\n Pr Pr3 1.0 0.102985 0.594887 0.649927 1.0000\n Pr Pr4 1.0 0.602985 0.905113 0.350073 1.0000\n Tl Tl1 1.0 0.08775600000000004 0.12515600000000007 0.126709 1.0000\n Tl Tl2 1.0 0.5877560000000003 0.37484400000000007 0.8732909999999998 1.0000\n Tl Tl3 1.0 0.9122440000000004 0.8748440000000002 0.8732909999999998 1.0000\n Tl Tl4 1.0 0.41224400000000005 0.625156 0.126709 1.0000\n P P1 1.0 0.9034970000000003 0.25491 0.67798 1.0000\n P P2 1.0 0.40349700000000016 0.24509000000000006 0.3220199999999999 1.0000\n P P3 1.0 0.09650300000000005 0.74509 0.3220199999999999 1.0000\n P P4 1.0 0.5965030000000003 0.75491 0.67798 1.0000\n P P5 1.0 0.6188900000000004 0.23109200000000008 0.2083 1.0000\n P P6 1.0 0.11889000000000004 0.268908 0.7917 1.0000\n P P7 1.0 0.38111000000000017 0.768908 0.7917 1.0000\n P P8 1.0 0.8811100000000001 0.731092 0.2083 1.0000\n Se Se1 1.0 0.715369 0.412885 0.128285 1.0000\n Se Se2 1.0 0.2153690000000001 0.08711500000000003 0.8717149999999999 1.0000\n Se Se3 1.0 0.2846310000000002 0.5871150000000002 0.8717149999999999 1.0000\n Se Se4 1.0 0.784631 0.912885 0.128285 1.0000\n Se Se5 1.0 0.8144020000000003 0.13104500000000002 0.32845099999999994 1.0000\n Se Se6 1.0 0.3144020000000002 0.368955 0.671549 1.0000\n Se Se7 1.0 0.1855980000000001 0.868955 0.671549 1.0000\n Se Se8 1.0 0.6855980000000002 0.6310450000000003 0.32845099999999994 1.0000\n Se Se9 1.0 0.526497 0.314187 0.447815 1.0000\n Se Se10 1.0 0.02649700000000001 0.185813 0.552185 1.0000\n Se Se11 1.0 0.4735030000000002 0.685813 0.552185 1.0000\n Se Se12 1.0 0.9735030000000002 0.814187 0.447815 1.0000\n Se Se13 1.0 0.20988500000000007 0.3606400000000001 0.21148 1.0000\n Se Se14 1.0 0.7098850000000003 0.13936000000000007 0.78852 1.0000\n Se Se15 1.0 0.7901150000000003 0.6393600000000002 0.78852 1.0000\n Se Se16 1.0 0.2901150000000002 0.86064 0.21148 1.0000\n Se Se17 1.0 0.8073160000000004 0.436619 0.591284 1.0000\n Se Se18 1.0 0.307316 0.06338099999999999 0.408716 1.0000\n Se Se19 1.0 0.19268400000000008 0.5633810000000001 0.408716 1.0000\n Se Se20 1.0 0.692684 0.9366190000000001 0.591284 1.0000\n Se Se21 1.0 0.518023 0.128429 0.107571 1.0000\n Se Se22 1.0 0.01802300000000001 0.3715710000000002 0.8924289999999999 1.0000\n Se Se23 1.0 0.48197700000000016 0.8715710000000003 0.8924289999999999 1.0000\n Se Se24 1.0 0.9819770000000003 0.628429 0.107571 1.0000\n Ba Ba1 1.0 0.5418286390000001 0.5146162369999999 0.34482234500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9dd0983f-9185-4e88-b896-5e9d666df468", "mp_id": "mp-4068", "action_prompt": "Insert a Sr atom in the line between atoms at indices 12 and 6, and the inserted atom must be 5.46 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ge4S12\n_chemical_formula_sum \"Na8 Ge4 S12\"\n_cell_length_a 15.32306115\n_cell_length_b 5.81126591\n_cell_length_c 6.86534521\n_cell_angle_alpha 66.31847418\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16748108 0.98087659 0.54902102 1.0000\n Na Na2 1.0 0.83251892 0.019123410000000007 0.45097898 1.0000\n Na Na3 1.0 0.3325189199999999 0.48087659 0.54902102 1.0000\n Na Na4 1.0 0.66748108 0.51912341 0.45097898 1.0000\n Na Na5 1.0 0.53094466 0.8392438000000001 0.7802603899999999 1.0000\n Na Na6 1.0 0.03094466 0.6607562 0.21973961 1.0000\n Na Na7 1.0 0.4690553399999998 0.1607562 0.21973961 1.0000\n Na Na8 1.0 0.96905534 0.3392438 0.7802603899999999 1.0000\n Ge Ge1 1.0 0.67075981 0.14919031 0.04983058 1.0000\n Ge Ge2 1.0 0.17075980999999993 0.3508096900000001 0.95016942 1.0000\n Ge Ge3 1.0 0.32924019 0.85080969 0.95016942 1.0000\n Ge Ge4 1.0 0.8292401899999997 0.64919031 0.04983058 1.0000\n S S1 1.0 0.85656145 0.55045697 0.38587711 1.0000\n S S2 1.0 0.64343855 0.05045697000000002 0.38587711 1.0000\n S S3 1.0 0.35656145 0.94954303 0.61412289 1.0000\n S S4 1.0 0.14343855 0.44954303 0.61412289 1.0000\n S S5 1.0 0.93319349 0.8307112000000002 0.82575206 1.0000\n S S6 1.0 0.43319349 0.6692888 0.17424794 1.0000\n S S7 1.0 0.06680651 0.1692888 0.17424794 1.0000\n S S8 1.0 0.56680651 0.33071120000000004 0.82575206 1.0000\n S S9 1.0 0.69232428 0.8021202300000001 0.98071082 1.0000\n S S10 1.0 0.1923242799999999 0.69787977 0.01928918 1.0000\n S S11 1.0 0.30767572 0.19787977000000007 0.01928918 1.0000\n S S12 1.0 0.80767572 0.30212023 0.98071082 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ge4S12Sr\n_chemical_formula_sum \"Na8 Ge4 S12 Sr1\"\n_cell_length_a 15.32306115\n_cell_length_b 5.81126591\n_cell_length_c 6.86534521\n_cell_angle_alpha 66.31847418\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.16748108 0.98087659 0.54902102 1.0000\n Na Na2 1.0 0.83251892 0.019123410000000007 0.45097898 1.0000\n Na Na3 1.0 0.3325189199999999 0.48087659 0.54902102 1.0000\n Na Na4 1.0 0.66748108 0.51912341 0.45097898 1.0000\n Na Na5 1.0 0.53094466 0.8392438000000001 0.7802603899999999 1.0000\n Na Na6 1.0 0.03094466 0.6607562 0.21973961 1.0000\n Na Na7 1.0 0.4690553399999998 0.1607562 0.21973961 1.0000\n Na Na8 1.0 0.96905534 0.3392438 0.7802603899999999 1.0000\n Ge Ge1 1.0 0.67075981 0.14919031 0.04983058 1.0000\n Ge Ge2 1.0 0.17075980999999993 0.3508096900000001 0.95016942 1.0000\n Ge Ge3 1.0 0.32924019 0.85080969 0.95016942 1.0000\n Ge Ge4 1.0 0.8292401899999997 0.64919031 0.04983058 1.0000\n S S1 1.0 0.85656145 0.55045697 0.38587711 1.0000\n S S2 1.0 0.64343855 0.05045697000000002 0.38587711 1.0000\n S S3 1.0 0.35656145 0.94954303 0.61412289 1.0000\n S S4 1.0 0.14343855 0.44954303 0.61412289 1.0000\n S S5 1.0 0.93319349 0.8307112000000002 0.82575206 1.0000\n S S6 1.0 0.43319349 0.6692888 0.17424794 1.0000\n S S7 1.0 0.06680651 0.1692888 0.17424794 1.0000\n S S8 1.0 0.56680651 0.33071120000000004 0.82575206 1.0000\n S S9 1.0 0.69232428 0.8021202300000001 0.98071082 1.0000\n S S10 1.0 0.1923242799999999 0.69787977 0.01928918 1.0000\n S S11 1.0 0.30767572 0.19787977000000007 0.01928918 1.0000\n S S12 1.0 0.80767572 0.30212023 0.98071082 1.0000\n Sr Sr1 1.0 0.5364814031399999 0.22856413398 0.248647535 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a5413c05-1c1d-456d-90f3-3c13d51a1ef5", "mp_id": "mp-17827", "action_prompt": "Insert a W atom in the line between atoms at indices 9 and 12, and the inserted atom must be 2.64 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd6Si2Ag2Se14\n_chemical_formula_sum \"Nd6 Si2 Ag2 Se14\"\n_cell_length_a 10.7664337\n_cell_length_b 10.7664337\n_cell_length_c 6.075528\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999813\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.357365 0.126404 0.466501 1.0000\n Nd Nd2 1.0 0.230961 0.357365 0.966501 1.0000\n Nd Nd3 1.0 0.12640399999999996 0.769039 0.966501 1.0000\n Nd Nd4 1.0 0.873596 0.23096099999999997 0.466501 1.0000\n Nd Nd5 1.0 0.7690390000000001 0.642635 0.466501 1.0000\n Nd Nd6 1.0 0.642635 0.8735959999999999 0.966501 1.0000\n Si Si1 1.0 0.33333300000000005 0.666667 0.37650999999999996 1.0000\n Si Si2 1.0 0.666667 0.333333 0.87651 1.0000\n Ag Ag1 1.0 0.0 0.0 0.516671 1.0000\n Ag Ag2 1.0 0.0 0.0 0.016671 1.0000\n Se Se1 1.0 0.891285 0.47795899999999997 0.725152 1.0000\n Se Se2 1.0 0.10871500000000002 0.522041 0.225152 1.0000\n Se Se3 1.0 0.4779590000000001 0.586674 0.225152 1.0000\n Se Se4 1.0 0.586674 0.10871499999999999 0.725152 1.0000\n Se Se5 1.0 0.09581300000000002 0.824725 0.483503 1.0000\n Se Se6 1.0 0.271088 0.095813 0.983503 1.0000\n Se Se7 1.0 0.4133260000000001 0.891285 0.225152 1.0000\n Se Se8 1.0 0.522041 0.413326 0.725152 1.0000\n Se Se9 1.0 0.33333300000000005 0.666667 0.750709 1.0000\n Se Se10 1.0 0.666667 0.333333 0.250709 1.0000\n Se Se11 1.0 0.9041870000000001 0.175275 0.983503 1.0000\n Se Se12 1.0 0.7289120000000001 0.904187 0.483503 1.0000\n Se Se13 1.0 0.175275 0.27108799999999994 0.483503 1.0000\n Se Se14 1.0 0.824725 0.7289119999999999 0.983503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd6Si2Ag2Se14W\n_chemical_formula_sum \"Nd6 Si2 Ag2 Se14 W1\"\n_cell_length_a 10.7664337\n_cell_length_b 10.7664337\n_cell_length_c 6.075528\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999813\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.357365 0.126404 0.466501 1.0000\n Nd Nd2 1.0 0.230961 0.357365 0.966501 1.0000\n Nd Nd3 1.0 0.12640399999999996 0.769039 0.966501 1.0000\n Nd Nd4 1.0 0.873596 0.23096099999999997 0.466501 1.0000\n Nd Nd5 1.0 0.7690390000000001 0.642635 0.466501 1.0000\n Nd Nd6 1.0 0.642635 0.8735959999999999 0.966501 1.0000\n Si Si1 1.0 0.33333300000000005 0.666667 0.37650999999999996 1.0000\n Si Si2 1.0 0.666667 0.333333 0.87651 1.0000\n Ag Ag1 1.0 0.0 0.0 0.516671 1.0000\n Ag Ag2 1.0 0.0 0.0 0.016671 1.0000\n Se Se1 1.0 0.891285 0.47795899999999997 0.725152 1.0000\n Se Se2 1.0 0.10871500000000002 0.522041 0.225152 1.0000\n Se Se3 1.0 0.4779590000000001 0.586674 0.225152 1.0000\n Se Se4 1.0 0.586674 0.10871499999999999 0.725152 1.0000\n Se Se5 1.0 0.09581300000000002 0.824725 0.483503 1.0000\n Se Se6 1.0 0.271088 0.095813 0.983503 1.0000\n Se Se7 1.0 0.4133260000000001 0.891285 0.225152 1.0000\n Se Se8 1.0 0.522041 0.413326 0.725152 1.0000\n Se Se9 1.0 0.33333300000000005 0.666667 0.750709 1.0000\n Se Se10 1.0 0.666667 0.333333 0.250709 1.0000\n Se Se11 1.0 0.9041870000000001 0.175275 0.983503 1.0000\n Se Se12 1.0 0.7289120000000001 0.904187 0.483503 1.0000\n Se Se13 1.0 0.175275 0.27108799999999994 0.483503 1.0000\n Se Se14 1.0 0.824725 0.7289119999999999 0.983503 1.0000\n W W1 1.0 0.21221379600000004 0.260483256 0.109236564 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "929c7731-4b1e-47c3-84c6-0fc42a98688a", "mp_id": "mp-772788", "action_prompt": "Insert a Zn atom in the line between atoms at indices 11 and 33, and the inserted atom must be 4.79 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Cu8O20\n_chemical_formula_sum \"Ba8 Cu8 O20\"\n_cell_length_a 4.14542501\n_cell_length_b 10.68465801\n_cell_length_c 13.96996051\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.31579538 0.04450895 0.86504903 1.0000\n Ba Ba2 1.0 0.32756727 0.20843018000000002 0.54342426 1.0000\n Ba Ba3 1.0 0.82756727 0.29156982 0.04342426 1.0000\n Ba Ba4 1.0 0.81579538 0.45549105 0.36504903 1.0000\n Ba Ba5 1.0 0.18420462 0.54450895 0.86504903 1.0000\n Ba Ba6 1.0 0.17243273 0.70843018 0.54342426 1.0000\n Ba Ba7 1.0 0.67243273 0.79156982 0.04342426 1.0000\n Ba Ba8 1.0 0.68420462 0.95549105 0.36504903 1.0000\n Cu Cu1 1.0 0.16477782 0.01199353 0.15745154000000008 1.0000\n Cu Cu2 1.0 0.33866195 0.23374792000000003 0.24699466 1.0000\n Cu Cu3 1.0 0.83866195 0.26625208 0.7469946600000004 1.0000\n Cu Cu4 1.0 0.66477782 0.4880064700000001 0.6574515400000001 1.0000\n Cu Cu5 1.0 0.33522218 0.51199353 0.15745154000000008 1.0000\n Cu Cu6 1.0 0.16133805 0.73374792 0.24699466 1.0000\n Cu Cu7 1.0 0.66133805 0.76625208 0.7469946600000004 1.0000\n Cu Cu8 1.0 0.83522218 0.98800647 0.6574515400000001 1.0000\n O O1 1.0 0.17630047 0.08063893 0.27899454 1.0000\n O O2 1.0 0.8309104999999999 0.04374896 0.53461134 1.0000\n O O3 1.0 0.04689359 0.12620545 0.7031069900000001 1.0000\n O O4 1.0 0.3361123 0.16384364 0.12532304 1.0000\n O O5 1.0 0.82183992 0.20963754000000004 0.8690445900000002 1.0000\n O O6 1.0 0.32183992 0.29036246 0.36904459 1.0000\n O O7 1.0 0.8361123 0.33615636 0.6253230400000002 1.0000\n O O8 1.0 0.54689359 0.37379455 0.20310699 1.0000\n O O9 1.0 0.3309105 0.45625104 0.03461134 1.0000\n O O10 1.0 0.67630047 0.41936107000000006 0.7789945400000001 1.0000\n O O11 1.0 0.32369953 0.58063893 0.27899454 1.0000\n O O12 1.0 0.6690895 0.54374896 0.53461134 1.0000\n O O13 1.0 0.45310641 0.62620545 0.7031069900000001 1.0000\n O O14 1.0 0.1638877 0.66384364 0.12532304 1.0000\n O O15 1.0 0.67816008 0.70963754 0.8690445900000002 1.0000\n O O16 1.0 0.17816007999999992 0.79036246 0.36904459 1.0000\n O O17 1.0 0.6638877 0.8361563600000002 0.6253230400000002 1.0000\n O O18 1.0 0.95310641 0.87379455 0.20310699 1.0000\n O O19 1.0 0.16908949999999992 0.95625104 0.03461134 1.0000\n O O20 1.0 0.82369953 0.91936107 0.7789945400000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Cu8O20Zn\n_chemical_formula_sum \"Ba8 Cu8 O20 Zn1\"\n_cell_length_a 4.14542501\n_cell_length_b 10.68465801\n_cell_length_c 13.96996051\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.31579538 0.04450895 0.86504903 1.0000\n Ba Ba2 1.0 0.32756727 0.20843018000000002 0.54342426 1.0000\n Ba Ba3 1.0 0.82756727 0.29156982 0.04342426 1.0000\n Ba Ba4 1.0 0.81579538 0.45549105 0.36504903 1.0000\n Ba Ba5 1.0 0.18420462 0.54450895 0.86504903 1.0000\n Ba Ba6 1.0 0.17243273 0.70843018 0.54342426 1.0000\n Ba Ba7 1.0 0.67243273 0.79156982 0.04342426 1.0000\n Ba Ba8 1.0 0.68420462 0.95549105 0.36504903 1.0000\n Cu Cu1 1.0 0.16477782 0.01199353 0.15745154000000008 1.0000\n Cu Cu2 1.0 0.33866195 0.23374792000000003 0.24699466 1.0000\n Cu Cu3 1.0 0.83866195 0.26625208 0.7469946600000004 1.0000\n Cu Cu4 1.0 0.66477782 0.4880064700000001 0.6574515400000001 1.0000\n Cu Cu5 1.0 0.33522218 0.51199353 0.15745154000000008 1.0000\n Cu Cu6 1.0 0.16133805 0.73374792 0.24699466 1.0000\n Cu Cu7 1.0 0.66133805 0.76625208 0.7469946600000004 1.0000\n Cu Cu8 1.0 0.83522218 0.98800647 0.6574515400000001 1.0000\n O O1 1.0 0.17630047 0.08063893 0.27899454 1.0000\n O O2 1.0 0.8309104999999999 0.04374896 0.53461134 1.0000\n O O3 1.0 0.04689359 0.12620545 0.7031069900000001 1.0000\n O O4 1.0 0.3361123 0.16384364 0.12532304 1.0000\n O O5 1.0 0.82183992 0.20963754000000004 0.8690445900000002 1.0000\n O O6 1.0 0.32183992 0.29036246 0.36904459 1.0000\n O O7 1.0 0.8361123 0.33615636 0.6253230400000002 1.0000\n O O8 1.0 0.54689359 0.37379455 0.20310699 1.0000\n O O9 1.0 0.3309105 0.45625104 0.03461134 1.0000\n O O10 1.0 0.67630047 0.41936107000000006 0.7789945400000001 1.0000\n O O11 1.0 0.32369953 0.58063893 0.27899454 1.0000\n O O12 1.0 0.6690895 0.54374896 0.53461134 1.0000\n O O13 1.0 0.45310641 0.62620545 0.7031069900000001 1.0000\n O O14 1.0 0.1638877 0.66384364 0.12532304 1.0000\n O O15 1.0 0.67816008 0.70963754 0.8690445900000002 1.0000\n O O16 1.0 0.17816007999999992 0.79036246 0.36904459 1.0000\n O O17 1.0 0.6638877 0.8361563600000002 0.6253230400000002 1.0000\n O O18 1.0 0.95310641 0.87379455 0.20310699 1.0000\n O O19 1.0 0.16908949999999992 0.95625104 0.03461134 1.0000\n O O20 1.0 0.82369953 0.91936107 0.7789945400000001 1.0000\n Zn Zn1 1.0 0.8449831887499999 0.72912402 0.37348619625 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b7042324-aad6-4bc7-bb0e-9130752ef289", "mp_id": "mp-1104069", "action_prompt": "Insert a Rh atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.58 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y2Ni8As4\n_chemical_formula_sum \"Y2 Ni8 As4\"\n_cell_length_a 7.20676801\n_cell_length_b 7.20676801\n_cell_length_c 3.73949047\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Y Y2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.58833967 0.15307394 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.41166033 0.84692606 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.08833967 0.34692606 0.0 1.0000\n Ni Ni4 1.0 0.9116603300000001 0.65307394 0.0 1.0000\n Ni Ni5 1.0 0.15307394 0.58833967 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.84692606 0.41166033 0.49999999999999994 1.0000\n Ni Ni7 1.0 0.34692606 0.08833967 0.0 1.0000\n Ni Ni8 1.0 0.65307394 0.9116603300000001 0.0 1.0000\n As As1 1.0 0.71826564 0.71826564 0.49999999999999994 1.0000\n As As2 1.0 0.28173436 0.28173436 0.49999999999999994 1.0000\n As As3 1.0 0.21826563999999998 0.78173436 0.0 1.0000\n As As4 1.0 0.78173436 0.21826563999999998 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y2Ni8As4Rh\n_chemical_formula_sum \"Y2 Ni8 As4 Rh1\"\n_cell_length_a 7.20676801\n_cell_length_b 7.20676801\n_cell_length_c 3.73949047\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Y Y2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.58833967 0.15307394 0.49999999999999994 1.0000\n Ni Ni2 1.0 0.41166033 0.84692606 0.49999999999999994 1.0000\n Ni Ni3 1.0 0.08833967 0.34692606 0.0 1.0000\n Ni Ni4 1.0 0.9116603300000001 0.65307394 0.0 1.0000\n Ni Ni5 1.0 0.15307394 0.58833967 0.49999999999999994 1.0000\n Ni Ni6 1.0 0.84692606 0.41166033 0.49999999999999994 1.0000\n Ni Ni7 1.0 0.34692606 0.08833967 0.0 1.0000\n Ni Ni8 1.0 0.65307394 0.9116603300000001 0.0 1.0000\n As As1 1.0 0.71826564 0.71826564 0.49999999999999994 1.0000\n As As2 1.0 0.28173436 0.28173436 0.49999999999999994 1.0000\n As As3 1.0 0.21826563999999998 0.78173436 0.0 1.0000\n As As4 1.0 0.78173436 0.21826563999999998 0.0 1.0000\n Rh Rh1 1.0 0.15293349645999998 0.3251520322 0.16699999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91d31533-e9d8-4089-835a-00cd9925d6bf", "mp_id": "mp-1211390", "action_prompt": "Insert a Tc atom in the line between atoms at indices 12 and 6, and the inserted atom must be 5.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te7As6\n_chemical_formula_sum \"Te7 As6\"\n_cell_length_a 14.03875547\n_cell_length_b 13.27688533\n_cell_length_c 104.17872583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.91709385999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.7903102899999999 1.0000\n Te Te3 1.0 0.0 0.0 0.20968971 1.0000\n Te Te4 1.0 0.7779693200000003 0.76845713 0.0 1.0000\n Te Te5 1.0 0.2220306800000001 0.23154287 0.0 1.0000\n Te Te6 1.0 0.009512189999999997 0.23154287 0.0 1.0000\n Te Te7 1.0 0.99048781 0.76845713 0.0 1.0000\n As As1 1.0 0.0 0.0 0.59954884 1.0000\n As As2 1.0 0.0 0.0 0.4004511599999999 1.0000\n As As3 1.0 0.57633104 0.58867172 0.0 1.0000\n As As4 1.0 0.42366896000000004 0.41132828 0.0 1.0000\n As As5 1.0 0.9876593300000003 0.41132828 0.0 1.0000\n As As6 1.0 0.012340669999999998 0.58867172 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te7As6Tc\n_chemical_formula_sum \"Te7 As6 Tc1\"\n_cell_length_a 14.03875547\n_cell_length_b 13.27688533\n_cell_length_c 104.17872583\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.91709385999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.0 0.0 0.7903102899999999 1.0000\n Te Te3 1.0 0.0 0.0 0.20968971 1.0000\n Te Te4 1.0 0.7779693200000003 0.76845713 0.0 1.0000\n Te Te5 1.0 0.2220306800000001 0.23154287 0.0 1.0000\n Te Te6 1.0 0.009512189999999997 0.23154287 0.0 1.0000\n Te Te7 1.0 0.99048781 0.76845713 0.0 1.0000\n As As1 1.0 0.0 0.0 0.59954884 1.0000\n As As2 1.0 0.0 0.0 0.4004511599999999 1.0000\n As As3 1.0 0.57633104 0.58867172 0.0 1.0000\n As As4 1.0 0.42366896000000004 0.41132828 0.0 1.0000\n As As5 1.0 0.9876593300000003 0.41132828 0.0 1.0000\n As As6 1.0 0.012340669999999998 0.58867172 0.0 1.0000\n Tc Tc1 1.0 0.4544631772800001 0.6699347253200001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "04e05592-43cf-42a7-943b-7993d5f8df79", "mp_id": "mp-1026902", "action_prompt": "Insert a Gd atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.66 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CuB\n_chemical_formula_sum \"Mg14 Cu1 B1\"\n_cell_length_a 6.21930327\n_cell_length_b 6.273270720000001\n_cell_length_c 9.98555831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.28746915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17544065 0.33771983 0.625 1.0000\n Mg Mg2 1.0 0.17351107999999996 0.8367550399999999 0.625 1.0000\n Mg Mg3 1.0 0.7551167799999998 0.38312946 0.125 1.0000\n Mg Mg4 1.0 0.6612562 0.33241059999999995 0.625 1.0000\n Mg Mg5 1.0 0.7551167799999998 0.8719863199999999 0.125 1.0000\n Mg Mg6 1.0 0.6612562 0.8288445999999999 0.625 1.0000\n Mg Mg7 1.0 0.3103109399999999 0.14458302 0.31782654000000005 1.0000\n Mg Mg8 1.0 0.3103109399999999 0.14458302 0.93217346 1.0000\n Mg Mg9 1.0 0.3103109399999998 0.66572893 0.31782654000000005 1.0000\n Mg Mg10 1.0 0.3103109399999998 0.66572893 0.93217346 1.0000\n Mg Mg11 1.0 0.8290861499999999 0.16454357999999997 0.377197 1.0000\n Mg Mg12 1.0 0.8290861499999999 0.16454357999999997 0.872803 1.0000\n Mg Mg13 1.0 0.82632569 0.66316334 0.37360351 1.0000\n Mg Mg14 1.0 0.82632569 0.66316334 0.87639649 1.0000\n Cu Cu1 1.0 0.14620489 0.32310194 0.125 1.0000\n B B1 1.0 0.12002996999999997 0.81001449 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CuBGd\n_chemical_formula_sum \"Mg14 Cu1 B1 Gd1\"\n_cell_length_a 6.21930327\n_cell_length_b 6.273270720000001\n_cell_length_c 9.98555831\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.28746915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.17544065 0.33771983 0.625 1.0000\n Mg Mg2 1.0 0.17351107999999996 0.8367550399999999 0.625 1.0000\n Mg Mg3 1.0 0.7551167799999998 0.38312946 0.125 1.0000\n Mg Mg4 1.0 0.6612562 0.33241059999999995 0.625 1.0000\n Mg Mg5 1.0 0.7551167799999998 0.8719863199999999 0.125 1.0000\n Mg Mg6 1.0 0.6612562 0.8288445999999999 0.625 1.0000\n Mg Mg7 1.0 0.3103109399999999 0.14458302 0.31782654000000005 1.0000\n Mg Mg8 1.0 0.3103109399999999 0.14458302 0.93217346 1.0000\n Mg Mg9 1.0 0.3103109399999998 0.66572893 0.31782654000000005 1.0000\n Mg Mg10 1.0 0.3103109399999998 0.66572893 0.93217346 1.0000\n Mg Mg11 1.0 0.8290861499999999 0.16454357999999997 0.377197 1.0000\n Mg Mg12 1.0 0.8290861499999999 0.16454357999999997 0.872803 1.0000\n Mg Mg13 1.0 0.82632569 0.66316334 0.37360351 1.0000\n Mg Mg14 1.0 0.82632569 0.66316334 0.87639649 1.0000\n Cu Cu1 1.0 0.14620489 0.32310194 0.125 1.0000\n B B1 1.0 0.12002996999999997 0.81001449 0.125 1.0000\n Gd Gd1 1.0 0.80338103089 0.68619303514 0.8414523778899998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8483f3ff-947f-4d83-92fa-3eebdc14d2e7", "mp_id": "mp-984755", "action_prompt": "Insert a Fe atom in the line between atoms at indices 33 and 14, and the inserted atom must be 2.06 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb8Ag4O22\n_chemical_formula_sum \"Nb8 Ag4 O22\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb8Ag4O22Fe\n_chemical_formula_sum \"Nb8 Ag4 O22 Fe1\"\n_cell_length_a 13.2430866\n_cell_length_b 13.243086600000002\n_cell_length_c 13.24308617\n_cell_angle_alpha 27.34979933000001\n_cell_angle_beta 27.349799329999986\n_cell_angle_gamma 27.349797000000013\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.003936999999999999 0.003937 0.003937 1.0000\n Nb Nb2 1.0 0.5039369999999999 0.5039370000000001 0.503937 1.0000\n Nb Nb3 1.0 0.8850720000000001 0.6219839999999999 0.24739100000000003 1.0000\n Nb Nb4 1.0 0.621984 0.247391 0.8850720000000001 1.0000\n Nb Nb5 1.0 0.2473910000000001 0.8850719999999999 0.621984 1.0000\n Nb Nb6 1.0 0.12198400000000015 0.38507199999999997 0.747391 1.0000\n Nb Nb7 1.0 0.7473910000000001 0.12198400000000001 0.385072 1.0000\n Nb Nb8 1.0 0.38507199999999997 0.747391 0.12198400000000001 1.0000\n Ag Ag1 1.0 0.32861700000000005 0.3286169999999998 0.328617 1.0000\n Ag Ag2 1.0 0.8286170000000002 0.828617 0.828617 1.0000\n Ag Ag3 1.0 0.17390900000000004 0.173909 0.173909 1.0000\n Ag Ag4 1.0 0.673909 0.6739089999999999 0.673909 1.0000\n O O1 1.0 0.9473960000000001 0.7169879999999998 0.235957 1.0000\n O O2 1.0 0.716988 0.23595699999999997 0.9473960000000001 1.0000\n O O3 1.0 0.23595700000000003 0.947396 0.716988 1.0000\n O O4 1.0 0.21698799999999993 0.44739599999999996 0.7359570000000001 1.0000\n O O5 1.0 0.7359570000000001 0.21698799999999996 0.447396 1.0000\n O O6 1.0 0.44739599999999996 0.7359569999999999 0.21698800000000001 1.0000\n O O7 1.0 0.09298 0.09298 0.09298 1.0000\n O O8 1.0 0.59298 0.59298 0.59298 1.0000\n O O9 1.0 0.403161 0.403161 0.403161 1.0000\n O O10 1.0 0.9031610000000001 0.9031609999999999 0.903161 1.0000\n O O11 1.0 0.502583 0.9915249999999999 0.251176 1.0000\n O O12 1.0 0.9915250000000001 0.251176 0.502583 1.0000\n O O13 1.0 0.25117600000000007 0.502583 0.991525 1.0000\n O O14 1.0 0.49152499999999993 0.0025829999999999642 0.7511760000000001 1.0000\n O O15 1.0 0.7511759999999998 0.491525 0.002583 1.0000\n O O16 1.0 0.0025830000000002912 0.7511759999999997 0.49152500000000005 1.0000\n O O17 1.0 0.546579 0.25510399999999994 0.7849400000000001 1.0000\n O O18 1.0 0.2551040000000001 0.7849399999999999 0.546579 1.0000\n O O19 1.0 0.7849400000000001 0.546579 0.255104 1.0000\n O O20 1.0 0.7551039999999999 0.04657900000000001 0.28494 1.0000\n O O21 1.0 0.28494 0.755104 0.04657900000000001 1.0000\n O O22 1.0 0.04657900000000007 0.2849399999999999 0.755104 1.0000\n Fe Fe1 1.0 0.08331833200000018 0.41345646399999997 0.747709496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab2609be-4a70-495b-868f-f408c3e16bcf", "mp_id": "mp-756100", "action_prompt": "Insert a H atom in the line between atoms at indices 0 and 10, and the inserted atom must be 0.94 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2F8\n_chemical_formula_sum \"Li2 Fe2 F8\"\n_cell_length_a 6.05218545\n_cell_length_b 6.05218545\n_cell_length_c 5.32375247\n_cell_angle_alpha 87.10378728000002\n_cell_angle_beta 87.10378728000002\n_cell_angle_gamma 55.89357918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 3.6688334612256686e-17 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.8347229999999999 0.16527700000000003 0.75 1.0000\n Fe Fe2 1.0 0.16527699999999998 0.834723 0.25 1.0000\n F F1 1.0 0.992899 0.19540300000000002 0.41428400000000004 1.0000\n F F2 1.0 0.502718 0.7690990000000001 0.290575 1.0000\n F F3 1.0 0.19540299999999997 0.992899 0.914284 1.0000\n F F4 1.0 0.769099 0.502718 0.790575 1.0000\n F F5 1.0 0.23090099999999988 0.497282 0.20942499999999997 1.0000\n F F6 1.0 0.804597 0.007101000000000001 0.085716 1.0000\n F F7 1.0 0.4972819999999999 0.23090100000000002 0.709425 1.0000\n F F8 1.0 0.007101000000000034 0.804597 0.585716 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2F8H\n_chemical_formula_sum \"Li2 Fe2 F8 H1\"\n_cell_length_a 6.05218545\n_cell_length_b 6.05218545\n_cell_length_c 5.32375247\n_cell_angle_alpha 87.10378728000002\n_cell_angle_beta 87.10378728000002\n_cell_angle_gamma 55.89357918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Li Li2 1.0 3.6688334612256686e-17 0.49999999999999994 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.8347229999999999 0.16527700000000003 0.75 1.0000\n Fe Fe2 1.0 0.16527699999999998 0.834723 0.25 1.0000\n F F1 1.0 0.992899 0.19540300000000002 0.41428400000000004 1.0000\n F F2 1.0 0.502718 0.7690990000000001 0.290575 1.0000\n F F3 1.0 0.19540299999999997 0.992899 0.914284 1.0000\n F F4 1.0 0.769099 0.502718 0.790575 1.0000\n F F5 1.0 0.23090099999999988 0.497282 0.20942499999999997 1.0000\n F F6 1.0 0.804597 0.007101000000000001 0.085716 1.0000\n F F7 1.0 0.4972819999999999 0.23090100000000002 0.709425 1.0000\n F F8 1.0 0.007101000000000034 0.804597 0.585716 1.0000\n H H1 1.0 0.4993721419999998 0.05333813100000001 0.16387717499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b0fd394-7392-4a85-8ccf-644f2ec38d70", "mp_id": "mp-1216993", "action_prompt": "Insert a Tl atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.72 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural U2Co3CuGe4\n_chemical_formula_sum \"U2 Co3 Cu1 Ge4\"\n_cell_length_a 4.061368\n_cell_length_b 4.061368\n_cell_length_c 9.806505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.49999999999999994 0.0 0.74584 1.0000\n U U2 1.0 0.0 0.49999999999999994 0.25415999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ge Ge1 1.0 0.0 0.49999999999999994 0.8727649999999999 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.380035 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.0 0.127235 1.0000\n Ge Ge4 1.0 0.0 0.49999999999999994 0.619965 1.0000\n", "output": "data_image0\n_chemical_formula_structural U2Co3CuGe4Tl\n_chemical_formula_sum \"U2 Co3 Cu1 Ge4 Tl1\"\n_cell_length_a 4.061368\n_cell_length_b 4.061368\n_cell_length_c 9.806505\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.49999999999999994 0.0 0.74584 1.0000\n U U2 1.0 0.0 0.49999999999999994 0.25415999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999998 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ge Ge1 1.0 0.0 0.49999999999999994 0.8727649999999999 1.0000\n Ge Ge2 1.0 0.49999999999999994 0.0 0.380035 1.0000\n Ge Ge3 1.0 0.49999999999999994 0.0 0.127235 1.0000\n Ge Ge4 1.0 0.0 0.49999999999999994 0.619965 1.0000\n Tl Tl1 1.0 0.0 0.09749999999999999 0.17018917499999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5c53c8be-a086-4ac5-92c2-568eeb0b995d", "mp_id": "mp-1229042", "action_prompt": "Insert a Hf atom in the line between atoms at indices 31 and 18, and the inserted atom must be 3.40 angstrom from atom at 31 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24\n_chemical_formula_sum \"Al9 Fe2 Si4 O24\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al9Fe2Si4O24Hf\n_chemical_formula_sum \"Al9 Fe2 Si4 O24 Hf1\"\n_cell_length_a 9.27066262\n_cell_length_b 9.27066262\n_cell_length_c 5.71036493\n_cell_angle_alpha 89.69804354\n_cell_angle_beta 89.69804354\n_cell_angle_gamma 129.63019072\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.32465900000000025 0.6753410000000003 0.49999999999999994 1.0000\n Al Al2 1.0 0.323743 0.676257 0.0 1.0000\n Al Al3 1.0 0.6753410000000002 0.32465900000000003 0.49999999999999994 1.0000\n Al Al4 1.0 0.676257 0.323743 0.0 1.0000\n Al Al5 1.0 0.0 0.0 0.49999999999999994 1.0000\n Al Al6 1.0 0.674853 0.84884 0.237215 1.0000\n Al Al7 1.0 0.15116000000000007 0.3251470000000001 0.762785 1.0000\n Al Al8 1.0 0.3251470000000001 0.15116 0.762785 1.0000\n Al Al9 1.0 0.8488400000000004 0.6748530000000003 0.237215 1.0000\n Fe Fe1 1.0 0.617995 0.617995 0.760339 1.0000\n Fe Fe2 1.0 0.382005 0.382005 0.23966100000000004 1.0000\n Si Si1 1.0 0.70131 0.03133900000000002 0.742439 1.0000\n Si Si2 1.0 0.9686610000000001 0.29869 0.257561 1.0000\n Si Si3 1.0 0.29869 0.968661 0.257561 1.0000\n Si Si4 1.0 0.031338999999999874 0.70131 0.742439 1.0000\n O O1 1.0 0.9115250000000001 0.08918600000000004 0.730324 1.0000\n O O2 1.0 0.9108140000000001 0.088475 0.269676 1.0000\n O O3 1.0 0.08847500000000001 0.910814 0.269676 1.0000\n O O4 1.0 0.08918600000000024 0.9115250000000004 0.730324 1.0000\n O O5 1.0 0.37695900000000004 0.578319 0.748803 1.0000\n O O6 1.0 0.4216810000000001 0.623041 0.251197 1.0000\n O O7 1.0 0.6230410000000001 0.421681 0.251197 1.0000\n O O8 1.0 0.578319 0.37695900000000004 0.748803 1.0000\n O O9 1.0 0.767777 0.767777 0.46642400000000006 1.0000\n O O10 1.0 0.232223 0.23222300000000004 0.533576 1.0000\n O O11 1.0 0.7430420000000002 0.7430420000000003 0.037448 1.0000\n O O12 1.0 0.256958 0.256958 0.962552 1.0000\n O O13 1.0 0.5810050000000002 0.9035610000000003 0.51232 1.0000\n O O14 1.0 0.09643900000000011 0.4189950000000002 0.48768000000000006 1.0000\n O O15 1.0 0.5856710000000003 0.9071960000000003 0.9812060000000002 1.0000\n O O16 1.0 0.092804 0.414329 0.018794000000000005 1.0000\n O O17 1.0 0.41899500000000006 0.09643900000000002 0.48768000000000006 1.0000\n O O18 1.0 0.9035610000000001 0.581005 0.51232 1.0000\n O O19 1.0 0.41432900000000017 0.09280400000000004 0.018794000000000005 1.0000\n O O20 1.0 0.907196 0.5856710000000004 0.9812060000000002 1.0000\n O O21 1.0 0.728019 0.22614800000000007 0.749457 1.0000\n O O22 1.0 0.7738520000000001 0.271981 0.250543 1.0000\n O O23 1.0 0.27198100000000014 0.7738520000000001 0.250543 1.0000\n O O24 1.0 0.22614800000000018 0.7280190000000003 0.749457 1.0000\n Hf Hf1 1.0 0.30554070400000016 0.37682858400000013 0.5711495360000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cabc6e2-a517-4840-94b9-d63b1d9e7fb1", "mp_id": "mp-758894", "action_prompt": "Insert a Ga atom in the line between atoms at indices 7 and 0, and the inserted atom must be 4.73 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Ti2Te6O24\n_chemical_formula_sum \"Li4 Ti2 Te6 O24\"\n_cell_length_a 8.520907\n_cell_length_b 7.079706\n_cell_length_c 7.29606655\n_cell_angle_alpha 87.35303227000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.176737 0.7344740000000002 0.7567399999999996 1.0000\n Li Li2 1.0 0.176737 0.265526 0.24325999999999992 1.0000\n Li Li3 1.0 0.850451 0.0 0.0 1.0000\n Li Li4 1.0 0.298592 7.840883679528194e-18 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.099203 0.25950000000000006 0.7467459999999997 1.0000\n Ti Ti2 1.0 0.099203 0.7405 0.253254 1.0000\n Te Te1 1.0 0.603805 0.7511590000000002 0.750168 1.0000\n Te Te2 1.0 0.9181350000000003 0.49999999999999994 0.0 1.0000\n Te Te3 1.0 0.603805 0.248841 0.24983199999999992 1.0000\n Te Te4 1.0 0.409124 0.0 0.0 1.0000\n Te Te5 1.0 0.412047 0.49999999999999994 0.4999999999999998 1.0000\n Te Te6 1.0 0.916626 7.840883679528194e-18 0.4999999999999998 1.0000\n O O1 1.0 0.756019 0.297614 0.054552999999999977 1.0000\n O O2 1.0 0.071703 0.294366 0.012768999999999996 1.0000\n O O3 1.0 0.430327 0.267435 0.06200899999999999 1.0000\n O O4 1.0 0.430327 0.732565 0.9379909999999998 1.0000\n O O5 1.0 0.071703 0.7056340000000001 0.9872309999999996 1.0000\n O O6 1.0 0.756019 0.702386 0.9454469999999997 1.0000\n O O7 1.0 0.9329 0.05630000000000002 0.7531809999999997 1.0000\n O O8 1.0 0.585072 0.01645100000000002 0.8101819999999996 1.0000\n O O9 1.0 0.9354720000000001 0.546991 0.254358 1.0000\n O O10 1.0 0.258655 0.05341000000000002 0.8089839999999997 1.0000\n O O11 1.0 0.580117 0.513412 0.307942 1.0000\n O O12 1.0 0.256156 0.549201 0.31702499999999983 1.0000\n O O13 1.0 0.258655 0.9465900000000002 0.191016 1.0000\n O O14 1.0 0.585072 0.9835490000000001 0.1898179999999999 1.0000\n O O15 1.0 0.256156 0.450799 0.6829749999999998 1.0000\n O O16 1.0 0.9329 0.9437000000000002 0.246819 1.0000\n O O17 1.0 0.580117 0.4865880000000001 0.692058 1.0000\n O O18 1.0 0.9354720000000001 0.453009 0.7456419999999997 1.0000\n O O19 1.0 0.754138 0.804381 0.555124 1.0000\n O O20 1.0 0.08505800000000001 0.809553 0.5148399999999997 1.0000\n O O21 1.0 0.4314440000000001 0.771256 0.557153 1.0000\n O O22 1.0 0.4314440000000001 0.228744 0.442847 1.0000\n O O23 1.0 0.08505800000000001 0.19044700000000003 0.4851599999999998 1.0000\n O O24 1.0 0.754138 0.195619 0.444876 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Ti2Te6O24Ga\n_chemical_formula_sum \"Li4 Ti2 Te6 O24 Ga1\"\n_cell_length_a 8.520907\n_cell_length_b 7.079706\n_cell_length_c 7.29606655\n_cell_angle_alpha 87.35303227000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.176737 0.7344740000000002 0.7567399999999996 1.0000\n Li Li2 1.0 0.176737 0.265526 0.24325999999999992 1.0000\n Li Li3 1.0 0.850451 0.0 0.0 1.0000\n Li Li4 1.0 0.298592 7.840883679528194e-18 0.4999999999999998 1.0000\n Ti Ti1 1.0 0.099203 0.25950000000000006 0.7467459999999997 1.0000\n Ti Ti2 1.0 0.099203 0.7405 0.253254 1.0000\n Te Te1 1.0 0.603805 0.7511590000000002 0.750168 1.0000\n Te Te2 1.0 0.9181350000000003 0.49999999999999994 0.0 1.0000\n Te Te3 1.0 0.603805 0.248841 0.24983199999999992 1.0000\n Te Te4 1.0 0.409124 0.0 0.0 1.0000\n Te Te5 1.0 0.412047 0.49999999999999994 0.4999999999999998 1.0000\n Te Te6 1.0 0.916626 7.840883679528194e-18 0.4999999999999998 1.0000\n O O1 1.0 0.756019 0.297614 0.054552999999999977 1.0000\n O O2 1.0 0.071703 0.294366 0.012768999999999996 1.0000\n O O3 1.0 0.430327 0.267435 0.06200899999999999 1.0000\n O O4 1.0 0.430327 0.732565 0.9379909999999998 1.0000\n O O5 1.0 0.071703 0.7056340000000001 0.9872309999999996 1.0000\n O O6 1.0 0.756019 0.702386 0.9454469999999997 1.0000\n O O7 1.0 0.9329 0.05630000000000002 0.7531809999999997 1.0000\n O O8 1.0 0.585072 0.01645100000000002 0.8101819999999996 1.0000\n O O9 1.0 0.9354720000000001 0.546991 0.254358 1.0000\n O O10 1.0 0.258655 0.05341000000000002 0.8089839999999997 1.0000\n O O11 1.0 0.580117 0.513412 0.307942 1.0000\n O O12 1.0 0.256156 0.549201 0.31702499999999983 1.0000\n O O13 1.0 0.258655 0.9465900000000002 0.191016 1.0000\n O O14 1.0 0.585072 0.9835490000000001 0.1898179999999999 1.0000\n O O15 1.0 0.256156 0.450799 0.6829749999999998 1.0000\n O O16 1.0 0.9329 0.9437000000000002 0.246819 1.0000\n O O17 1.0 0.580117 0.4865880000000001 0.692058 1.0000\n O O18 1.0 0.9354720000000001 0.453009 0.7456419999999997 1.0000\n O O19 1.0 0.754138 0.804381 0.555124 1.0000\n O O20 1.0 0.08505800000000001 0.809553 0.5148399999999997 1.0000\n O O21 1.0 0.4314440000000001 0.771256 0.557153 1.0000\n O O22 1.0 0.4314440000000001 0.228744 0.442847 1.0000\n O O23 1.0 0.08505800000000001 0.19044700000000003 0.4851599999999998 1.0000\n O O24 1.0 0.754138 0.195619 0.444876 1.0000\n Ga Ga1 1.0 0.5103661000000002 0.6289607 0.4162069999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed82cf44-a48b-41ba-a8f3-b111569b7641", "mp_id": "mp-1196371", "action_prompt": "Insert a Cn atom in the line between atoms at indices 5 and 60, and the inserted atom must be 8.17 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce2Cu12P6O42\n_chemical_formula_sum \"Ce2 Cu12 P6 O42\"\n_cell_length_a 5.769265\n_cell_length_b 13.090704\n_cell_length_c 13.12293819\n_cell_angle_alpha 60.443047209999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25 0.332854 0.334061 1.0000\n Ce Ce2 1.0 0.75 0.6671460000000001 0.665939 1.0000\n Cu Cu1 1.0 0.502146 0.30995 0.595574 1.0000\n Cu Cu2 1.0 0.502306 0.09427200000000002 0.310059 1.0000\n Cu Cu3 1.0 0.501949 0.595197 0.094668 1.0000\n Cu Cu4 1.0 0.002146 0.69005 0.404426 1.0000\n Cu Cu5 1.0 0.002306 0.905728 0.689941 1.0000\n Cu Cu6 1.0 0.0019490000000000002 0.404803 0.905332 1.0000\n Cu Cu7 1.0 0.497854 0.69005 0.404426 1.0000\n Cu Cu8 1.0 0.497694 0.905728 0.689941 1.0000\n Cu Cu9 1.0 0.498051 0.404803 0.905332 1.0000\n Cu Cu10 1.0 0.997854 0.30995 0.595574 1.0000\n Cu Cu11 1.0 0.9976940000000001 0.09427200000000002 0.310059 1.0000\n Cu Cu12 1.0 0.998051 0.595197 0.094668 1.0000\n P P1 1.0 0.75 0.5099250000000003 0.339475 1.0000\n P P2 1.0 0.75 0.149197 0.510272 1.0000\n P P3 1.0 0.75 0.339297 0.149903 1.0000\n P P4 1.0 0.25 0.49007500000000015 0.660525 1.0000\n P P5 1.0 0.25 0.850803 0.489728 1.0000\n P P6 1.0 0.25 0.6607030000000003 0.850097 1.0000\n O O1 1.0 0.75 0.5865040000000004 0.199994 1.0000\n O O2 1.0 0.75 0.213701 0.586625 1.0000\n O O3 1.0 0.75 0.199054 0.213389 1.0000\n O O4 1.0 0.25 0.41349600000000003 0.8000059999999999 1.0000\n O O5 1.0 0.25 0.786299 0.413375 1.0000\n O O6 1.0 0.25 0.800946 0.786611 1.0000\n O O7 1.0 0.75 0.605608 0.380166 1.0000\n O O8 1.0 0.75 0.013927000000000035 0.605418 1.0000\n O O9 1.0 0.75 0.38002700000000017 0.014275 1.0000\n O O10 1.0 0.25 0.3943920000000001 0.619834 1.0000\n O O11 1.0 0.25 0.9860730000000003 0.39458199999999993 1.0000\n O O12 1.0 0.25 0.6199729999999999 0.985725 1.0000\n O O13 1.0 0.531215 0.435773 0.383489 1.0000\n O O14 1.0 0.531157 0.17978000000000002 0.436145 1.0000\n O O15 1.0 0.530702 0.383525 0.18002099999999996 1.0000\n O O16 1.0 0.031214999999999996 0.5642270000000001 0.616511 1.0000\n O O17 1.0 0.031157 0.82022 0.563855 1.0000\n O O18 1.0 0.030702 0.616475 0.8199789999999999 1.0000\n O O19 1.0 0.468785 0.5642270000000001 0.616511 1.0000\n O O20 1.0 0.468843 0.82022 0.563855 1.0000\n O O21 1.0 0.46929799999999994 0.616475 0.8199789999999999 1.0000\n O O22 1.0 0.9687849999999999 0.435773 0.383489 1.0000\n O O23 1.0 0.968843 0.17978000000000002 0.436145 1.0000\n O O24 1.0 0.969298 0.383525 0.18002099999999996 1.0000\n O O25 1.0 0.75 0.3609760000000001 0.643714 1.0000\n O O26 1.0 0.75 0.9953390000000001 0.3606849999999999 1.0000\n O O27 1.0 0.75 0.6428130000000002 0.9965449999999999 1.0000\n O O28 1.0 0.25 0.639024 0.356286 1.0000\n O O29 1.0 0.25 0.00466099999999997 0.639315 1.0000\n O O30 1.0 0.25 0.3571870000000001 0.003455 1.0000\n O O31 1.0 0.25 0.25268 0.551156 1.0000\n O O32 1.0 0.25 0.195564 0.252962 1.0000\n O O33 1.0 0.25 0.5519430000000001 0.195372 1.0000\n O O34 1.0 0.75 0.74732 0.448844 1.0000\n O O35 1.0 0.75 0.804436 0.747038 1.0000\n O O36 1.0 0.75 0.44805700000000004 0.804628 1.0000\n O O37 1.0 0.25 0.07162899999999996 0.948219 1.0000\n O O38 1.0 0.25 0.9811240000000003 0.070947 1.0000\n O O39 1.0 0.25 0.9482460000000003 0.979976 1.0000\n O O40 1.0 0.75 0.9283710000000002 0.051781 1.0000\n O O41 1.0 0.75 0.018876 0.929053 1.0000\n O O42 1.0 0.75 0.051754 0.020024 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce2Cu12P6O42Cn\n_chemical_formula_sum \"Ce2 Cu12 P6 O42 Cn1\"\n_cell_length_a 5.769265\n_cell_length_b 13.090704\n_cell_length_c 13.12293819\n_cell_angle_alpha 60.443047209999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.25 0.332854 0.334061 1.0000\n Ce Ce2 1.0 0.75 0.6671460000000001 0.665939 1.0000\n Cu Cu1 1.0 0.502146 0.30995 0.595574 1.0000\n Cu Cu2 1.0 0.502306 0.09427200000000002 0.310059 1.0000\n Cu Cu3 1.0 0.501949 0.595197 0.094668 1.0000\n Cu Cu4 1.0 0.002146 0.69005 0.404426 1.0000\n Cu Cu5 1.0 0.002306 0.905728 0.689941 1.0000\n Cu Cu6 1.0 0.0019490000000000002 0.404803 0.905332 1.0000\n Cu Cu7 1.0 0.497854 0.69005 0.404426 1.0000\n Cu Cu8 1.0 0.497694 0.905728 0.689941 1.0000\n Cu Cu9 1.0 0.498051 0.404803 0.905332 1.0000\n Cu Cu10 1.0 0.997854 0.30995 0.595574 1.0000\n Cu Cu11 1.0 0.9976940000000001 0.09427200000000002 0.310059 1.0000\n Cu Cu12 1.0 0.998051 0.595197 0.094668 1.0000\n P P1 1.0 0.75 0.5099250000000003 0.339475 1.0000\n P P2 1.0 0.75 0.149197 0.510272 1.0000\n P P3 1.0 0.75 0.339297 0.149903 1.0000\n P P4 1.0 0.25 0.49007500000000015 0.660525 1.0000\n P P5 1.0 0.25 0.850803 0.489728 1.0000\n P P6 1.0 0.25 0.6607030000000003 0.850097 1.0000\n O O1 1.0 0.75 0.5865040000000004 0.199994 1.0000\n O O2 1.0 0.75 0.213701 0.586625 1.0000\n O O3 1.0 0.75 0.199054 0.213389 1.0000\n O O4 1.0 0.25 0.41349600000000003 0.8000059999999999 1.0000\n O O5 1.0 0.25 0.786299 0.413375 1.0000\n O O6 1.0 0.25 0.800946 0.786611 1.0000\n O O7 1.0 0.75 0.605608 0.380166 1.0000\n O O8 1.0 0.75 0.013927000000000035 0.605418 1.0000\n O O9 1.0 0.75 0.38002700000000017 0.014275 1.0000\n O O10 1.0 0.25 0.3943920000000001 0.619834 1.0000\n O O11 1.0 0.25 0.9860730000000003 0.39458199999999993 1.0000\n O O12 1.0 0.25 0.6199729999999999 0.985725 1.0000\n O O13 1.0 0.531215 0.435773 0.383489 1.0000\n O O14 1.0 0.531157 0.17978000000000002 0.436145 1.0000\n O O15 1.0 0.530702 0.383525 0.18002099999999996 1.0000\n O O16 1.0 0.031214999999999996 0.5642270000000001 0.616511 1.0000\n O O17 1.0 0.031157 0.82022 0.563855 1.0000\n O O18 1.0 0.030702 0.616475 0.8199789999999999 1.0000\n O O19 1.0 0.468785 0.5642270000000001 0.616511 1.0000\n O O20 1.0 0.468843 0.82022 0.563855 1.0000\n O O21 1.0 0.46929799999999994 0.616475 0.8199789999999999 1.0000\n O O22 1.0 0.9687849999999999 0.435773 0.383489 1.0000\n O O23 1.0 0.968843 0.17978000000000002 0.436145 1.0000\n O O24 1.0 0.969298 0.383525 0.18002099999999996 1.0000\n O O25 1.0 0.75 0.3609760000000001 0.643714 1.0000\n O O26 1.0 0.75 0.9953390000000001 0.3606849999999999 1.0000\n O O27 1.0 0.75 0.6428130000000002 0.9965449999999999 1.0000\n O O28 1.0 0.25 0.639024 0.356286 1.0000\n O O29 1.0 0.25 0.00466099999999997 0.639315 1.0000\n O O30 1.0 0.25 0.3571870000000001 0.003455 1.0000\n O O31 1.0 0.25 0.25268 0.551156 1.0000\n O O32 1.0 0.25 0.195564 0.252962 1.0000\n O O33 1.0 0.25 0.5519430000000001 0.195372 1.0000\n O O34 1.0 0.75 0.74732 0.448844 1.0000\n O O35 1.0 0.75 0.804436 0.747038 1.0000\n O O36 1.0 0.75 0.44805700000000004 0.804628 1.0000\n O O37 1.0 0.25 0.07162899999999996 0.948219 1.0000\n O O38 1.0 0.25 0.9811240000000003 0.070947 1.0000\n O O39 1.0 0.25 0.9482460000000003 0.979976 1.0000\n O O40 1.0 0.75 0.9283710000000002 0.051781 1.0000\n O O41 1.0 0.75 0.018876 0.929053 1.0000\n O O42 1.0 0.75 0.051754 0.020024 1.0000\n Cn Cn1 1.0 0.6707274759999999 0.09002044400000002 0.873442538 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52f66d58-f2a5-4019-b79d-34f6bf0bda4b", "mp_id": "mp-1209763", "action_prompt": "Insert a Md atom in the line between atoms at indices 1 and 29, and the inserted atom must be 1.87 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Eu4F20\n_chemical_formula_sum \"Rb8 Eu4 F20\"\n_cell_length_a 7.019993\n_cell_length_b 7.75779\n_cell_length_c 11.718263\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5365979999999999 0.024234 0.16909799999999997 1.0000\n Rb Rb2 1.0 0.463402 0.524234 0.830902 1.0000\n Rb Rb3 1.0 0.9634019999999998 0.024234 0.6690979999999999 1.0000\n Rb Rb4 1.0 0.036598 0.524234 0.330902 1.0000\n Rb Rb5 1.0 0.02635299999999999 0.018672 0.32967499999999994 1.0000\n Rb Rb6 1.0 0.973647 0.518672 0.670325 1.0000\n Rb Rb7 1.0 0.473647 0.018672 0.829675 1.0000\n Rb Rb8 1.0 0.5263529999999998 0.518672 0.17032499999999998 1.0000\n Eu Eu1 1.0 0.442605 0.271872 0.499144 1.0000\n Eu Eu2 1.0 0.5573949999999999 0.771872 0.500856 1.0000\n Eu Eu3 1.0 0.05739499999999998 0.271872 0.999144 1.0000\n Eu Eu4 1.0 0.942605 0.771872 0.000856 1.0000\n F F1 1.0 0.14346599999999995 0.987125 0.074475 1.0000\n F F2 1.0 0.8565339999999999 0.487125 0.9255249999999998 1.0000\n F F3 1.0 0.356534 0.987125 0.574475 1.0000\n F F4 1.0 0.6434659999999996 0.487125 0.42552499999999993 1.0000\n F F5 1.0 0.387407 0.26775000000000004 0.011560999999999998 1.0000\n F F6 1.0 0.612593 0.76775 0.9884389999999997 1.0000\n F F7 1.0 0.11259299999999996 0.26775000000000004 0.511561 1.0000\n F F8 1.0 0.8874069999999998 0.76775 0.48843899999999985 1.0000\n F F9 1.0 0.142679 0.550643 0.074021 1.0000\n F F10 1.0 0.8573209999999998 0.050643 0.925979 1.0000\n F F11 1.0 0.357321 0.550643 0.5740209999999999 1.0000\n F F12 1.0 0.6426789999999997 0.050643 0.425979 1.0000\n F F13 1.0 0.3393109999999998 0.26886 0.314422 1.0000\n F F14 1.0 0.660689 0.76886 0.6855779999999999 1.0000\n F F15 1.0 0.160689 0.26886 0.814422 1.0000\n F F16 1.0 0.839311 0.76886 0.18557799999999997 1.0000\n F F17 1.0 0.379083 0.757843 0.34055899999999995 1.0000\n F F18 1.0 0.6209169999999999 0.257843 0.659441 1.0000\n F F19 1.0 0.12091699999999996 0.757843 0.8405589999999997 1.0000\n F F20 1.0 0.8790829999999996 0.257843 0.15944099999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Eu4F20Md\n_chemical_formula_sum \"Rb8 Eu4 F20 Md1\"\n_cell_length_a 7.019993\n_cell_length_b 7.75779\n_cell_length_c 11.718263\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.5365979999999999 0.024234 0.16909799999999997 1.0000\n Rb Rb2 1.0 0.463402 0.524234 0.830902 1.0000\n Rb Rb3 1.0 0.9634019999999998 0.024234 0.6690979999999999 1.0000\n Rb Rb4 1.0 0.036598 0.524234 0.330902 1.0000\n Rb Rb5 1.0 0.02635299999999999 0.018672 0.32967499999999994 1.0000\n Rb Rb6 1.0 0.973647 0.518672 0.670325 1.0000\n Rb Rb7 1.0 0.473647 0.018672 0.829675 1.0000\n Rb Rb8 1.0 0.5263529999999998 0.518672 0.17032499999999998 1.0000\n Eu Eu1 1.0 0.442605 0.271872 0.499144 1.0000\n Eu Eu2 1.0 0.5573949999999999 0.771872 0.500856 1.0000\n Eu Eu3 1.0 0.05739499999999998 0.271872 0.999144 1.0000\n Eu Eu4 1.0 0.942605 0.771872 0.000856 1.0000\n F F1 1.0 0.14346599999999995 0.987125 0.074475 1.0000\n F F2 1.0 0.8565339999999999 0.487125 0.9255249999999998 1.0000\n F F3 1.0 0.356534 0.987125 0.574475 1.0000\n F F4 1.0 0.6434659999999996 0.487125 0.42552499999999993 1.0000\n F F5 1.0 0.387407 0.26775000000000004 0.011560999999999998 1.0000\n F F6 1.0 0.612593 0.76775 0.9884389999999997 1.0000\n F F7 1.0 0.11259299999999996 0.26775000000000004 0.511561 1.0000\n F F8 1.0 0.8874069999999998 0.76775 0.48843899999999985 1.0000\n F F9 1.0 0.142679 0.550643 0.074021 1.0000\n F F10 1.0 0.8573209999999998 0.050643 0.925979 1.0000\n F F11 1.0 0.357321 0.550643 0.5740209999999999 1.0000\n F F12 1.0 0.6426789999999997 0.050643 0.425979 1.0000\n F F13 1.0 0.3393109999999998 0.26886 0.314422 1.0000\n F F14 1.0 0.660689 0.76886 0.6855779999999999 1.0000\n F F15 1.0 0.160689 0.26886 0.814422 1.0000\n F F16 1.0 0.839311 0.76886 0.18557799999999997 1.0000\n F F17 1.0 0.379083 0.757843 0.34055899999999995 1.0000\n F F18 1.0 0.6209169999999999 0.257843 0.659441 1.0000\n F F19 1.0 0.12091699999999996 0.757843 0.8405589999999997 1.0000\n F F20 1.0 0.8790829999999996 0.257843 0.15944099999999997 1.0000\n Md Md1 1.0 0.55885609 0.3628010539999999 0.7269966339999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40480986-c122-4784-89b0-69124cea00ba", "mp_id": "mp-1188770", "action_prompt": "Insert a Hf atom in the line between atoms at indices 11 and 13, and the inserted atom must be 2.42 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er12Co4\n_chemical_formula_sum \"Er12 Co4\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er12Co4Hf\n_chemical_formula_sum \"Er12 Co4 Hf1\"\n_cell_length_a 6.104596\n_cell_length_b 6.838953\n_cell_length_c 9.285942\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.323283 0.675758 0.06567299999999998 1.0000\n Er Er2 1.0 0.176717 0.175758 0.43432699999999996 1.0000\n Er Er3 1.0 0.676717 0.324242 0.565673 1.0000\n Er Er4 1.0 0.823283 0.824242 0.934327 1.0000\n Er Er5 1.0 0.676717 0.324242 0.934327 1.0000\n Er Er6 1.0 0.823283 0.824242 0.565673 1.0000\n Er Er7 1.0 0.323283 0.675758 0.43432699999999996 1.0000\n Er Er8 1.0 0.176717 0.175758 0.06567299999999998 1.0000\n Er Er9 1.0 0.8656820000000001 0.540168 0.24999999999999994 1.0000\n Er Er10 1.0 0.634318 0.040168 0.24999999999999994 1.0000\n Er Er11 1.0 0.134318 0.459832 0.75 1.0000\n Er Er12 1.0 0.365682 0.959832 0.75 1.0000\n Co Co1 1.0 0.053544 0.8887309999999999 0.24999999999999994 1.0000\n Co Co2 1.0 0.446456 0.388731 0.24999999999999994 1.0000\n Co Co3 1.0 0.946456 0.111269 0.75 1.0000\n Co Co4 1.0 0.553544 0.611269 0.75 1.0000\n Hf Hf1 1.0 0.39783005200000005 0.732533802 0.551 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a04b887c-1927-4c14-b2b0-0f14891628c6", "mp_id": "mp-772660", "action_prompt": "Insert a Tm atom in the line between atoms at indices 12 and 19, and the inserted atom must be 4.02 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb4Cr4O16\n_chemical_formula_sum \"Nb4 Cr4 O16\"\n_cell_length_a 4.5187362\n_cell_length_b 11.61773218\n_cell_length_c 4.91121829\n_cell_angle_alpha 89.99995699\n_cell_angle_beta 89.998968\n_cell_angle_gamma 89.99993829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9999927899999999 0.17027672 0.25000068 1.0000\n Nb Nb2 1.0 0.9999951299999998 0.82972237 0.7500005 1.0000\n Nb Nb3 1.0 0.49999576 0.67029408 0.24999526999999996 1.0000\n Nb Nb4 1.0 0.49999450999999995 0.32970451 0.74999698 1.0000\n Cr Cr1 1.0 0.99999994 0.56601106 0.74999687 1.0000\n Cr Cr2 1.0 0.49999725 0.06600817 0.75000392 1.0000\n Cr Cr3 1.0 0.9999986699999999 0.43398988000000005 0.24999665999999998 1.0000\n Cr Cr4 1.0 0.49999912999999996 0.9339938900000001 0.2500032 1.0000\n O O1 1.0 0.23004063 0.31009404 0.42136276999999994 1.0000\n O O2 1.0 0.23003916999999996 0.6899062 0.92136224 1.0000\n O O3 1.0 0.26995421 0.18987200000000004 0.92137085 1.0000\n O O4 1.0 0.2699546 0.8101273900000001 0.42137181 1.0000\n O O5 1.0 0.73004905 0.18987152 0.57863246 1.0000\n O O6 1.0 0.7300493799999999 0.8101276800000001 0.07862856 1.0000\n O O7 1.0 0.76996699 0.6899065200000001 0.5786351 1.0000\n O O8 1.0 0.76996315 0.31009338 0.07863742 1.0000\n O O9 1.0 0.26133169 0.05923047 0.41827929 1.0000\n O O10 1.0 0.26133303 0.9407682700000002 0.91827804 1.0000\n O O11 1.0 0.23866647 0.44074811 0.9182406 1.0000\n O O12 1.0 0.23866654 0.55925251 0.41824011000000005 1.0000\n O O13 1.0 0.76133636 0.44074791 0.58175961 1.0000\n O O14 1.0 0.76133933 0.55925301 0.08175858999999999 1.0000\n O O15 1.0 0.73866837 0.05923003000000002 0.08172335 1.0000\n O O16 1.0 0.73866884 0.9407683000000001 0.58172413 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb4Cr4O16Tm\n_chemical_formula_sum \"Nb4 Cr4 O16 Tm1\"\n_cell_length_a 4.5187362\n_cell_length_b 11.61773218\n_cell_length_c 4.91121829\n_cell_angle_alpha 89.99995699\n_cell_angle_beta 89.998968\n_cell_angle_gamma 89.99993829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.9999927899999999 0.17027672 0.25000068 1.0000\n Nb Nb2 1.0 0.9999951299999998 0.82972237 0.7500005 1.0000\n Nb Nb3 1.0 0.49999576 0.67029408 0.24999526999999996 1.0000\n Nb Nb4 1.0 0.49999450999999995 0.32970451 0.74999698 1.0000\n Cr Cr1 1.0 0.99999994 0.56601106 0.74999687 1.0000\n Cr Cr2 1.0 0.49999725 0.06600817 0.75000392 1.0000\n Cr Cr3 1.0 0.9999986699999999 0.43398988000000005 0.24999665999999998 1.0000\n Cr Cr4 1.0 0.49999912999999996 0.9339938900000001 0.2500032 1.0000\n O O1 1.0 0.23004063 0.31009404 0.42136276999999994 1.0000\n O O2 1.0 0.23003916999999996 0.6899062 0.92136224 1.0000\n O O3 1.0 0.26995421 0.18987200000000004 0.92137085 1.0000\n O O4 1.0 0.2699546 0.8101273900000001 0.42137181 1.0000\n O O5 1.0 0.73004905 0.18987152 0.57863246 1.0000\n O O6 1.0 0.7300493799999999 0.8101276800000001 0.07862856 1.0000\n O O7 1.0 0.76996699 0.6899065200000001 0.5786351 1.0000\n O O8 1.0 0.76996315 0.31009338 0.07863742 1.0000\n O O9 1.0 0.26133169 0.05923047 0.41827929 1.0000\n O O10 1.0 0.26133303 0.9407682700000002 0.91827804 1.0000\n O O11 1.0 0.23866647 0.44074811 0.9182406 1.0000\n O O12 1.0 0.23866654 0.55925251 0.41824011000000005 1.0000\n O O13 1.0 0.76133636 0.44074791 0.58175961 1.0000\n O O14 1.0 0.76133933 0.55925301 0.08175858999999999 1.0000\n O O15 1.0 0.73866837 0.05923003000000002 0.08172335 1.0000\n O O16 1.0 0.73866884 0.9407683000000001 0.58172413 1.0000\n Tm Tm1 1.0 0.32613262678000005 0.49350269378 0.4467899483 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c7fba06-766d-4729-9f8c-a8a25ee2c24f", "mp_id": "mp-600038", "action_prompt": "Insert a Sb atom in the line between atoms at indices 0 and 21, and the inserted atom must be 2.90 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si10O20\n_chemical_formula_sum \"Si10 O20\"\n_cell_length_a 13.81934545\n_cell_length_b 6.91058365\n_cell_length_c 6.41899888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.1151935 0.0 0.50068368 1.0000\n Si Si2 1.0 0.6151934999999998 0.0 0.49931632000000004 1.0000\n Si Si3 1.0 0.8848065000000002 0.0 0.49931632000000004 1.0000\n Si Si4 1.0 0.3848065 0.0 0.50068368 1.0000\n Si Si5 1.0 0.25 0.2696551 0.26221558 1.0000\n Si Si6 1.0 0.75 0.7303449000000002 0.73778442 1.0000\n Si Si7 1.0 0.75 0.2696551 0.73778442 1.0000\n Si Si8 1.0 0.25 0.7303449000000002 0.26221558 1.0000\n Si Si9 1.0 0.25 0.0 0.88147638 1.0000\n Si Si10 1.0 0.75 0.0 0.11852362000000002 1.0000\n O O1 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O3 1.0 0.15440075 0.19136097 0.38162636 1.0000\n O O4 1.0 0.65440075 0.8086390300000003 0.61837364 1.0000\n O O5 1.0 0.84559925 0.19136097 0.61837364 1.0000\n O O6 1.0 0.34559925 0.8086390300000003 0.38162636 1.0000\n O O7 1.0 0.84559925 0.8086390300000003 0.61837364 1.0000\n O O8 1.0 0.34559925 0.19136097 0.38162636 1.0000\n O O9 1.0 0.15440075 0.8086390300000003 0.38162636 1.0000\n O O10 1.0 0.65440075 0.19136097 0.61837364 1.0000\n O O11 1.0 0.15405512 0.0 0.73786464 1.0000\n O O12 1.0 0.65405512 0.0 0.26213536 1.0000\n O O13 1.0 0.84594488 0.0 0.26213536 1.0000\n O O14 1.0 0.34594487999999995 0.0 0.73786464 1.0000\n O O15 1.0 0.25 0.49999999999999994 0.26130484 1.0000\n O O16 1.0 0.75 0.49999999999999994 0.73869516 1.0000\n O O17 1.0 0.25 0.19169938 0.025174670000000003 1.0000\n O O18 1.0 0.75 0.8083006200000002 0.9748253300000002 1.0000\n O O19 1.0 0.75 0.19169938 0.9748253300000002 1.0000\n O O20 1.0 0.25 0.8083006200000002 0.025174670000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si10O20Sb\n_chemical_formula_sum \"Si10 O20 Sb1\"\n_cell_length_a 13.81934545\n_cell_length_b 6.91058365\n_cell_length_c 6.41899888\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.1151935 0.0 0.50068368 1.0000\n Si Si2 1.0 0.6151934999999998 0.0 0.49931632000000004 1.0000\n Si Si3 1.0 0.8848065000000002 0.0 0.49931632000000004 1.0000\n Si Si4 1.0 0.3848065 0.0 0.50068368 1.0000\n Si Si5 1.0 0.25 0.2696551 0.26221558 1.0000\n Si Si6 1.0 0.75 0.7303449000000002 0.73778442 1.0000\n Si Si7 1.0 0.75 0.2696551 0.73778442 1.0000\n Si Si8 1.0 0.25 0.7303449000000002 0.26221558 1.0000\n Si Si9 1.0 0.25 0.0 0.88147638 1.0000\n Si Si10 1.0 0.75 0.0 0.11852362000000002 1.0000\n O O1 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O3 1.0 0.15440075 0.19136097 0.38162636 1.0000\n O O4 1.0 0.65440075 0.8086390300000003 0.61837364 1.0000\n O O5 1.0 0.84559925 0.19136097 0.61837364 1.0000\n O O6 1.0 0.34559925 0.8086390300000003 0.38162636 1.0000\n O O7 1.0 0.84559925 0.8086390300000003 0.61837364 1.0000\n O O8 1.0 0.34559925 0.19136097 0.38162636 1.0000\n O O9 1.0 0.15440075 0.8086390300000003 0.38162636 1.0000\n O O10 1.0 0.65440075 0.19136097 0.61837364 1.0000\n O O11 1.0 0.15405512 0.0 0.73786464 1.0000\n O O12 1.0 0.65405512 0.0 0.26213536 1.0000\n O O13 1.0 0.84594488 0.0 0.26213536 1.0000\n O O14 1.0 0.34594487999999995 0.0 0.73786464 1.0000\n O O15 1.0 0.25 0.49999999999999994 0.26130484 1.0000\n O O16 1.0 0.75 0.49999999999999994 0.73869516 1.0000\n O O17 1.0 0.25 0.19169938 0.025174670000000003 1.0000\n O O18 1.0 0.75 0.8083006200000002 0.9748253300000002 1.0000\n O O19 1.0 0.75 0.19169938 0.9748253300000002 1.0000\n O O20 1.0 0.25 0.8083006200000002 0.025174670000000003 1.0000\n Sb Sb1 1.0 0.32049977722 0.0 0.40979677008000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5473b535-3014-428d-b95c-079a3cc290a8", "mp_id": "mp-531064", "action_prompt": "Insert a Fm atom in the line between atoms at indices 87 and 50, and the inserted atom must be 5.53 angstrom from atom at 87 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo24Br56\n_chemical_formula_sum \"K8 Mo24 Br56\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo24Br56Fm\n_chemical_formula_sum \"K8 Mo24 Br56 Fm1\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n Fm Fm1 1.0 0.574854 0.12005020000000001 0.64368488 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e4eda622-df91-447e-ab61-391cb42b52b3", "mp_id": "mp-1518110", "action_prompt": "Insert a Kr atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.75 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural SrEuYCoO6\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n", "output": "data_image0\n_chemical_formula_structural SrEuYCoO6Kr\n_chemical_formula_sum \"Sr1 Eu1 Y1 Co1 O6 Kr1\"\n_cell_length_a 5.70085714\n_cell_length_b 5.70085714\n_cell_length_c 5.700857139999999\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.7499999999999999 0.7499999999999999 0.7500000000000002 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Y Y1 1.0 0.5 0.4999999999999999 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.76989487 0.23010513 0.23010513 1.0000\n O O2 1.0 0.23010513000000002 0.76989487 0.76989487 1.0000\n O O3 1.0 0.7698948699999999 0.23010512999999994 0.76989487 1.0000\n O O4 1.0 0.2301051300000001 0.76989487 0.23010513 1.0000\n O O5 1.0 0.76989487 0.76989487 0.23010513 1.0000\n O O6 1.0 0.23010512999999994 0.23010512999999994 0.76989487 1.0000\n Kr Kr1 1.0 0.24474775432 0.38725224568000005 0.24474775431999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ffc7c13-0918-45b0-93ab-4ed123daaec0", "mp_id": "mp-1224634", "action_prompt": "Insert a Yb atom in the line between atoms at indices 12 and 2, and the inserted atom must be 2.77 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24\n_chemical_formula_sum \"In9 Ga3 Bi4 S24\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n", "output": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24Yb\n_chemical_formula_sum \"In9 Ga3 Bi4 S24 Yb1\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n Yb Yb1 1.0 0.3954999999999999 0.322360795 0.40013670999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5884a378-5881-4d68-9c94-2cf838ca98f1", "mp_id": "mp-21286", "action_prompt": "Insert a Ga atom in the line between atoms at indices 2 and 11, and the inserted atom must be 0.75 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Co4Ge4\n_chemical_formula_sum \"Mn4 Co4 Ge4\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Co4Ge4Ga\n_chemical_formula_sum \"Mn4 Co4 Ge4 Ga1\"\n_cell_length_a 3.82385196\n_cell_length_b 5.9037076\n_cell_length_c 6.901116699999999\n_cell_angle_alpha 89.99795725\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.75 0.4842835300000001 0.69317947 1.0000\n Mn Mn2 1.0 0.25 0.51571647 0.30681953 1.0000\n Mn Mn3 1.0 0.25 0.0157499 0.19322483 1.0000\n Mn Mn4 1.0 0.75 0.9842501 0.80677617 1.0000\n Co Co1 1.0 0.75 0.83907923 0.44169471 1.0000\n Co Co2 1.0 0.75 0.33902684000000005 0.05831712999999999 1.0000\n Co Co3 1.0 0.25 0.16092077 0.55830529 1.0000\n Co Co4 1.0 0.25 0.66097316 0.9416828699999997 1.0000\n Ge Ge1 1.0 0.75 0.22920507999999998 0.38173218 1.0000\n Ge Ge2 1.0 0.25 0.77079492 0.61826782 1.0000\n Ge Ge3 1.0 0.75 0.7292516800000001 0.11829436 1.0000\n Ge Ge4 1.0 0.25 0.27074832 0.8817056399999998 1.0000\n Ga Ga1 1.0 0.25 0.053999662999999996 0.2964969515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22418822-b0c8-46ac-99a8-e5d5325f8b0d", "mp_id": "mp-1111080", "action_prompt": "Insert a H atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.04 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural K3GaF6\n_chemical_formula_sum \"K3 Ga1 F6\"\n_cell_length_a 6.15047484\n_cell_length_b 6.15047484\n_cell_length_c 6.15047484\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.7500000000000004 0.7499999999999999 0.75 1.0000\n K K3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7821379400000003 0.21786206 0.21786206 1.0000\n F F2 1.0 0.21786206000000038 0.78213794 0.78213794 1.0000\n F F3 1.0 0.21786206000000002 0.78213794 0.21786206 1.0000\n F F4 1.0 0.7821379400000003 0.21786206 0.78213794 1.0000\n F F5 1.0 0.21786206000000002 0.21786206 0.78213794 1.0000\n F F6 1.0 0.7821379400000004 0.78213794 0.21786206 1.0000\n", "output": "data_image0\n_chemical_formula_structural K3GaF6H\n_chemical_formula_sum \"K3 Ga1 F6 H1\"\n_cell_length_a 6.15047484\n_cell_length_b 6.15047484\n_cell_length_c 6.15047484\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n K K2 1.0 0.7500000000000004 0.7499999999999999 0.75 1.0000\n K K3 1.0 0.5000000000000001 0.49999999999999983 0.49999999999999994 1.0000\n Ga Ga1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7821379400000003 0.21786206 0.21786206 1.0000\n F F2 1.0 0.21786206000000038 0.78213794 0.78213794 1.0000\n F F3 1.0 0.21786206000000002 0.78213794 0.21786206 1.0000\n F F4 1.0 0.7821379400000003 0.21786206 0.78213794 1.0000\n F F5 1.0 0.21786206000000002 0.21786206 0.78213794 1.0000\n F F6 1.0 0.7821379400000004 0.78213794 0.21786206 1.0000\n H H1 1.0 0.5541732380800002 0.7618267619200001 0.55417323808 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31882281-ed1c-4bac-85f6-5d6fdee9f034", "mp_id": "mp-1237261", "action_prompt": "Insert a Ce atom in the line between atoms at indices 14 and 6, and the inserted atom must be 0.83 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba3MnF12\n_chemical_formula_sum \"Ba3 Mn1 F12\"\n_cell_length_a 8.16736363\n_cell_length_b 8.16736363\n_cell_length_c 6.800095679999999\n_cell_angle_alpha 88.67356185\n_cell_angle_beta 88.67356185\n_cell_angle_gamma 119.35473064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 5.309688806707864e-18 3.8989747848393164e-18 0.4999999999999998 1.0000\n Ba Ba2 1.0 5.437363021512275e-17 0.5 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.139911 0.28136 0.223194 1.0000\n F F2 1.0 0.8600890000000001 0.71864 0.776806 1.0000\n F F3 1.0 0.723375 0.2921950000000001 0.22070399999999998 1.0000\n F F4 1.0 0.7186400000000006 0.8600890000000003 0.776806 1.0000\n F F5 1.0 0.2766250000000001 0.7078050000000002 0.779296 1.0000\n F F6 1.0 0.28136 0.1399110000000001 0.223194 1.0000\n F F7 1.0 0.014630000000000035 0.19598000000000007 0.8360119999999999 1.0000\n F F8 1.0 0.7078050000000004 0.276625 0.779296 1.0000\n F F9 1.0 0.9853699999999999 0.80402 0.16398799999999994 1.0000\n F F10 1.0 0.29219500000000015 0.7233750000000003 0.22070399999999998 1.0000\n F F11 1.0 0.8040200000000001 0.9853700000000003 0.16398799999999994 1.0000\n F F12 1.0 0.19598000000000007 0.014630000000000002 0.8360119999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba3MnF12Ce\n_chemical_formula_sum \"Ba3 Mn1 F12 Ce1\"\n_cell_length_a 8.16736363\n_cell_length_b 8.16736363\n_cell_length_c 6.800095679999999\n_cell_angle_alpha 88.67356185\n_cell_angle_beta 88.67356185\n_cell_angle_gamma 119.35473064\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 5.309688806707864e-18 3.8989747848393164e-18 0.4999999999999998 1.0000\n Ba Ba2 1.0 5.437363021512275e-17 0.5 0.0 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.139911 0.28136 0.223194 1.0000\n F F2 1.0 0.8600890000000001 0.71864 0.776806 1.0000\n F F3 1.0 0.723375 0.2921950000000001 0.22070399999999998 1.0000\n F F4 1.0 0.7186400000000006 0.8600890000000003 0.776806 1.0000\n F F5 1.0 0.2766250000000001 0.7078050000000002 0.779296 1.0000\n F F6 1.0 0.28136 0.1399110000000001 0.223194 1.0000\n F F7 1.0 0.014630000000000035 0.19598000000000007 0.8360119999999999 1.0000\n F F8 1.0 0.7078050000000004 0.276625 0.779296 1.0000\n F F9 1.0 0.9853699999999999 0.80402 0.16398799999999994 1.0000\n F F10 1.0 0.29219500000000015 0.7233750000000003 0.22070399999999998 1.0000\n F F11 1.0 0.8040200000000001 0.9853700000000003 0.16398799999999994 1.0000\n F F12 1.0 0.19598000000000007 0.014630000000000002 0.8360119999999999 1.0000\n Ce Ce1 1.0 0.79160067 0.8786210500000002 0.17272226399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a252685-d8cd-4895-8a3b-f5e5b6ee5b29", "mp_id": "mp-1198355", "action_prompt": "Insert a Fm atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.98 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4B22O44\n_chemical_formula_sum \"Sr4 B22 O44\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4B22O44Fm\n_chemical_formula_sum \"Sr4 B22 O44 Fm1\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n Fm Fm1 1.0 0.4493104479999999 0.4794144000000001 0.095019992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3af51547-5060-42e3-aee2-8044112edf8a", "mp_id": "mp-1519604", "action_prompt": "Insert a Sr atom in the line between atoms at indices 14 and 17, and the inserted atom must be 3.43 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Eu2W2O12\n_chemical_formula_sum \"Sr4 Eu2 W2 O12\"\n_cell_length_a 5.88026664\n_cell_length_b 6.07182821\n_cell_length_c 8.43527617\n_cell_angle_alpha 89.97895811\n_cell_angle_beta 90.46221734\n_cell_angle_gamma 89.98973499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.51409655 0.5528316 0.24938523999999998 1.0000\n Sr Sr2 1.0 0.9858728800000001 0.05276017 0.2504304 1.0000\n Sr Sr3 1.0 0.48590345 0.4471684 0.75061476 1.0000\n Sr Sr4 1.0 0.01412712 0.9472398300000001 0.7495695999999996 1.0000\n Eu Eu1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Eu Eu2 1.0 0.49999999999999994 1.0713763489883247e-19 0.4999999999999998 1.0000\n W W1 1.0 0.49999999999999994 0.0 0.0 1.0000\n W W2 1.0 5.824556729423597e-17 0.49999999999999994 0.4999999999999998 1.0000\n O O1 1.0 0.22884471999999997 0.17922377000000003 0.9500803499999999 1.0000\n O O2 1.0 0.27104969 0.67911859 0.54990856 1.0000\n O O3 1.0 0.77115528 0.8207762300000002 0.04991965 1.0000\n O O4 1.0 0.72895031 0.32088141 0.45009144 1.0000\n O O5 1.0 0.32802614 0.72898417 0.9444243999999997 1.0000\n O O6 1.0 0.17192922 0.22896383 0.5555762799999997 1.0000\n O O7 1.0 0.67197386 0.27101583 0.05557559999999998 1.0000\n O O8 1.0 0.8280707800000001 0.7710361700000002 0.44442371999999986 1.0000\n O O9 1.0 0.40154531 0.9656374900000002 0.22208305 1.0000\n O O10 1.0 0.09845215 0.46563223 0.27794567 1.0000\n O O11 1.0 0.59845469 0.03436251 0.77791695 1.0000\n O O12 1.0 0.9015478500000002 0.5343677700000001 0.72205433 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Eu2W2O12Sr\n_chemical_formula_sum \"Sr5 Eu2 W2 O12\"\n_cell_length_a 5.88026664\n_cell_length_b 6.07182821\n_cell_length_c 8.43527617\n_cell_angle_alpha 89.97895811\n_cell_angle_beta 90.46221734\n_cell_angle_gamma 89.98973499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.51409655 0.5528316 0.24938523999999998 1.0000\n Sr Sr2 1.0 0.9858728800000001 0.05276017 0.2504304 1.0000\n Sr Sr3 1.0 0.48590345 0.4471684 0.75061476 1.0000\n Sr Sr4 1.0 0.01412712 0.9472398300000001 0.7495695999999996 1.0000\n Eu Eu1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Eu Eu2 1.0 0.49999999999999994 1.0713763489883247e-19 0.4999999999999998 1.0000\n W W1 1.0 0.49999999999999994 0.0 0.0 1.0000\n W W2 1.0 5.824556729423597e-17 0.49999999999999994 0.4999999999999998 1.0000\n O O1 1.0 0.22884471999999997 0.17922377000000003 0.9500803499999999 1.0000\n O O2 1.0 0.27104969 0.67911859 0.54990856 1.0000\n O O3 1.0 0.77115528 0.8207762300000002 0.04991965 1.0000\n O O4 1.0 0.72895031 0.32088141 0.45009144 1.0000\n O O5 1.0 0.32802614 0.72898417 0.9444243999999997 1.0000\n O O6 1.0 0.17192922 0.22896383 0.5555762799999997 1.0000\n O O7 1.0 0.67197386 0.27101583 0.05557559999999998 1.0000\n O O8 1.0 0.8280707800000001 0.7710361700000002 0.44442371999999986 1.0000\n O O9 1.0 0.40154531 0.9656374900000002 0.22208305 1.0000\n O O10 1.0 0.09845215 0.46563223 0.27794567 1.0000\n O O11 1.0 0.59845469 0.03436251 0.77791695 1.0000\n O O12 1.0 0.9015478500000002 0.5343677700000001 0.72205433 1.0000\n Sr Sr5 1.0 0.18620097163 0.4358559207999999 0.24392304928999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "810ef07d-99b5-4d2b-bdc2-65e477d5e660", "mp_id": "mp-753615", "action_prompt": "Insert a Er atom in the line between atoms at indices 3 and 10, and the inserted atom must be 1.21 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3O4F4\n_chemical_formula_sum \"Li3 Mn3 O4 F4\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3O4F4Er\n_chemical_formula_sum \"Li3 Mn3 O4 F4 Er1\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n Er Er1 1.0 0.7730390520000001 0.2630911 0.264729654 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a035d4a4-c056-4ffd-a6f7-433e5552697a", "mp_id": "mp-14550", "action_prompt": "Insert a Xe atom in the line between atoms at indices 0 and 11, and the inserted atom must be 2.67 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cd4O12\n_chemical_formula_sum \"Ti4 Cd4 O12\"\n_cell_length_a 5.369678\n_cell_length_b 5.486639\n_cell_length_c 7.718095\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.008627 0.96105 0.75 1.0000\n Cd Cd2 1.0 0.508627 0.53895 0.25 1.0000\n Cd Cd3 1.0 0.491373 0.46105000000000007 0.75 1.0000\n Cd Cd4 1.0 0.991373 0.03895 0.25 1.0000\n O O1 1.0 0.701119 0.296236 0.4532999999999998 1.0000\n O O2 1.0 0.201119 0.203764 0.5466999999999997 1.0000\n O O3 1.0 0.798881 0.796236 0.04669999999999998 1.0000\n O O4 1.0 0.298881 0.703764 0.9533 1.0000\n O O5 1.0 0.298881 0.703764 0.5466999999999997 1.0000\n O O6 1.0 0.798881 0.796236 0.4532999999999998 1.0000\n O O7 1.0 0.201119 0.203764 0.9533 1.0000\n O O8 1.0 0.701119 0.296236 0.04669999999999998 1.0000\n O O9 1.0 0.08944 0.47196000000000005 0.25 1.0000\n O O10 1.0 0.58944 0.028040000000000006 0.75 1.0000\n O O11 1.0 0.41056 0.97196 0.25 1.0000\n O O12 1.0 0.91056 0.52804 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cd4O12Xe\n_chemical_formula_sum \"Ti4 Cd4 O12 Xe1\"\n_cell_length_a 5.369678\n_cell_length_b 5.486639\n_cell_length_c 7.718095\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd1 1.0 0.008627 0.96105 0.75 1.0000\n Cd Cd2 1.0 0.508627 0.53895 0.25 1.0000\n Cd Cd3 1.0 0.491373 0.46105000000000007 0.75 1.0000\n Cd Cd4 1.0 0.991373 0.03895 0.25 1.0000\n O O1 1.0 0.701119 0.296236 0.4532999999999998 1.0000\n O O2 1.0 0.201119 0.203764 0.5466999999999997 1.0000\n O O3 1.0 0.798881 0.796236 0.04669999999999998 1.0000\n O O4 1.0 0.298881 0.703764 0.9533 1.0000\n O O5 1.0 0.298881 0.703764 0.5466999999999997 1.0000\n O O6 1.0 0.798881 0.796236 0.4532999999999998 1.0000\n O O7 1.0 0.201119 0.203764 0.9533 1.0000\n O O8 1.0 0.701119 0.296236 0.04669999999999998 1.0000\n O O9 1.0 0.08944 0.47196000000000005 0.25 1.0000\n O O10 1.0 0.58944 0.028040000000000006 0.75 1.0000\n O O11 1.0 0.41056 0.97196 0.25 1.0000\n O O12 1.0 0.91056 0.52804 0.75 1.0000\n Xe Xe1 1.0 0.199054746 0.635706824 0.8018978000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "054e4a22-2e04-4d01-abd1-708d0be4d09a", "mp_id": "mp-753161", "action_prompt": "Insert a Pu atom in the line between atoms at indices 25 and 22, and the inserted atom must be 2.74 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F8\n_chemical_formula_sum \"Li8 V4 O8 F8\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F8Pu\n_chemical_formula_sum \"Li8 V4 O8 F8 Pu1\"\n_cell_length_a 5.84904216\n_cell_length_b 10.165467960000003\n_cell_length_c 5.97356504\n_cell_angle_alpha 106.60283058\n_cell_angle_beta 60.71069946\n_cell_angle_gamma 90.03257767\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.886083 0.371492 0.22828199999999998 1.0000\n Li Li2 1.0 0.385855 0.8712589999999999 0.228107 1.0000\n Li Li3 1.0 0.183444 0.432776 0.63346 1.0000\n Li Li4 1.0 0.682777 0.932401 0.633558 1.0000\n Li Li5 1.0 0.9230299999999999 0.691514 0.634166 1.0000\n Li Li6 1.0 0.4220670000000001 0.19202199999999997 0.635124 1.0000\n Li Li7 1.0 0.44242499999999985 0.6917799999999997 0.634929 1.0000\n Li Li8 1.0 0.9427050000000001 0.192033 0.635098 1.0000\n V V1 1.0 0.939724 0.6847609999999998 0.11880500000000001 1.0000\n V V2 1.0 0.995589 0.001453 0.008697 1.0000\n V V3 1.0 0.439987 0.18454 0.118948 1.0000\n V V4 1.0 0.4965609999999999 0.501116 0.006703 1.0000\n O O1 1.0 0.325816 0.558261 0.34842 1.0000\n O O2 1.0 0.8249250000000001 0.05867699999999999 0.350341 1.0000\n O O3 1.0 0.30238200000000004 0.566291 0.892229 1.0000\n O O4 1.0 0.801966 0.066446 0.893413 1.0000\n O O5 1.0 0.8064530000000001 0.566623 0.892152 1.0000\n O O6 1.0 0.305503 0.06674999999999996 0.893361 1.0000\n O O7 1.0 0.052988999999999974 0.8169639999999999 0.8942840000000001 1.0000\n O O8 1.0 0.55399 0.316656 0.892249 1.0000\n F F1 1.0 0.577183 0.8082069999999999 0.846195 1.0000\n F F2 1.0 0.07684800000000006 0.30862699999999993 0.846569 1.0000\n F F3 1.0 0.5457499999999997 0.305586 0.37017 1.0000\n F F4 1.0 0.045546 0.805533 0.370663 1.0000\n F F5 1.0 0.083591 0.30587 0.371043 1.0000\n F F6 1.0 0.582378 0.80593 0.371934 1.0000\n F F7 1.0 0.8122389999999998 0.573302 0.375426 1.0000\n F F8 1.0 0.31219 0.07313399999999999 0.375679 1.0000\n Pu Pu1 1.0 0.5626355079999998 0.536244584 0.370983204 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1bd779b7-ff72-4dbb-8b72-3081754fc17d", "mp_id": "mp-677070", "action_prompt": "Insert a Ti atom in the line between atoms at indices 33 and 31, and the inserted atom must be 1.30 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural V18Ni2O30\n_chemical_formula_sum \"V18 Ni2 O30\"\n_cell_length_a 7.534096\n_cell_length_b 8.8214313\n_cell_length_c 9.09382388\n_cell_angle_alpha 80.76396242\n_cell_angle_beta 71.80909095\n_cell_angle_gamma 67.0160077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7688200000000002 0.941164 0.321497 1.0000\n V V2 1.0 0.13058400000000006 0.860808 0.076418 1.0000\n V V3 1.0 0.36799100000000007 0.141087 0.920711 1.0000\n V V4 1.0 0.732386 0.057651 0.677845 1.0000\n V V5 1.0 0.9679320000000007 0.340004 0.520349 1.0000\n V V6 1.0 0.26761400000000013 0.942349 0.322155 1.0000\n V V7 1.0 0.330533 0.259973 0.280158 1.0000\n V V8 1.0 0.632009 0.858913 0.079289 1.0000\n V V9 1.0 0.5695040000000002 0.538929 0.122953 1.0000\n V V10 1.0 0.8694160000000001 0.139192 0.923582 1.0000\n V V11 1.0 0.9331629999999999 0.461222 0.879976 1.0000\n V V12 1.0 0.23118000000000016 0.058836000000000006 0.678503 1.0000\n V V13 1.0 0.477202 0.340989 0.5143520000000001 1.0000\n V V14 1.0 0.522798 0.659011 0.485648 1.0000\n V V15 1.0 0.06683699999999997 0.538778 0.120024 1.0000\n V V16 1.0 0.43049600000000005 0.461071 0.877047 1.0000\n V V17 1.0 0.6694669999999999 0.7400270000000003 0.719842 1.0000\n V V18 1.0 0.03206799999999991 0.659996 0.479651 1.0000\n Ni Ni1 1.0 0.16319600000000006 0.741385 0.723979 1.0000\n Ni Ni2 1.0 0.8368040000000001 0.258615 0.276021 1.0000\n O O1 1.0 0.110994 0.922068 0.861864 1.0000\n O O2 1.0 0.32806899999999994 0.961764 0.078802 1.0000\n O O3 1.0 0.48747599999999996 0.9781150000000001 0.741529 1.0000\n O O4 1.0 0.9061079999999997 0.8215790000000003 0.658624 1.0000\n O O5 1.0 0.7042189999999999 0.1143 0.465014 1.0000\n O O6 1.0 0.9278880000000002 0.160239 0.678349 1.0000\n O O7 1.0 0.07211199999999998 0.839761 0.321651 1.0000\n O O8 1.0 0.2957809999999999 0.8857000000000004 0.534986 1.0000\n O O9 1.0 0.09389199999999993 0.17842100000000008 0.34137600000000007 1.0000\n O O10 1.0 0.512524 0.021885 0.258471 1.0000\n O O11 1.0 0.311882 0.315971 0.06094000000000001 1.0000\n O O12 1.0 0.5195789999999999 0.364414 0.27837000000000006 1.0000\n O O13 1.0 0.6719310000000001 0.038236 0.921198 1.0000\n O O14 1.0 0.889006 0.077932 0.138136 1.0000\n O O15 1.0 0.688494 0.378213 0.9391180000000001 1.0000\n O O16 1.0 0.11050099999999997 0.22285 0.86173 1.0000\n O O17 1.0 0.913414 0.516604 0.661217 1.0000\n O O18 1.0 0.1302389999999999 0.5563400000000001 0.880959 1.0000\n O O19 1.0 0.274286 0.23922899999999997 0.523191 1.0000\n O O20 1.0 0.48990700000000004 0.283497 0.736682 1.0000\n O O21 1.0 0.291119 0.574016 0.532311 1.0000\n O O22 1.0 0.708881 0.425984 0.4676890000000001 1.0000\n O O23 1.0 0.510093 0.7165030000000003 0.263318 1.0000\n O O24 1.0 0.725714 0.760771 0.47680900000000004 1.0000\n O O25 1.0 0.8697610000000001 0.44366 0.11904100000000001 1.0000\n O O26 1.0 0.08658600000000002 0.483396 0.338783 1.0000\n O O27 1.0 0.8894990000000002 0.77715 0.13827 1.0000\n O O28 1.0 0.31150599999999984 0.6217870000000003 0.060882 1.0000\n O O29 1.0 0.48042100000000043 0.635586 0.72163 1.0000\n O O30 1.0 0.688118 0.684029 0.9390600000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural V18Ni2O30Ti\n_chemical_formula_sum \"V18 Ni2 O30 Ti1\"\n_cell_length_a 7.534096\n_cell_length_b 8.8214313\n_cell_length_c 9.09382388\n_cell_angle_alpha 80.76396242\n_cell_angle_beta 71.80909095\n_cell_angle_gamma 67.0160077\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.7688200000000002 0.941164 0.321497 1.0000\n V V2 1.0 0.13058400000000006 0.860808 0.076418 1.0000\n V V3 1.0 0.36799100000000007 0.141087 0.920711 1.0000\n V V4 1.0 0.732386 0.057651 0.677845 1.0000\n V V5 1.0 0.9679320000000007 0.340004 0.520349 1.0000\n V V6 1.0 0.26761400000000013 0.942349 0.322155 1.0000\n V V7 1.0 0.330533 0.259973 0.280158 1.0000\n V V8 1.0 0.632009 0.858913 0.079289 1.0000\n V V9 1.0 0.5695040000000002 0.538929 0.122953 1.0000\n V V10 1.0 0.8694160000000001 0.139192 0.923582 1.0000\n V V11 1.0 0.9331629999999999 0.461222 0.879976 1.0000\n V V12 1.0 0.23118000000000016 0.058836000000000006 0.678503 1.0000\n V V13 1.0 0.477202 0.340989 0.5143520000000001 1.0000\n V V14 1.0 0.522798 0.659011 0.485648 1.0000\n V V15 1.0 0.06683699999999997 0.538778 0.120024 1.0000\n V V16 1.0 0.43049600000000005 0.461071 0.877047 1.0000\n V V17 1.0 0.6694669999999999 0.7400270000000003 0.719842 1.0000\n V V18 1.0 0.03206799999999991 0.659996 0.479651 1.0000\n Ni Ni1 1.0 0.16319600000000006 0.741385 0.723979 1.0000\n Ni Ni2 1.0 0.8368040000000001 0.258615 0.276021 1.0000\n O O1 1.0 0.110994 0.922068 0.861864 1.0000\n O O2 1.0 0.32806899999999994 0.961764 0.078802 1.0000\n O O3 1.0 0.48747599999999996 0.9781150000000001 0.741529 1.0000\n O O4 1.0 0.9061079999999997 0.8215790000000003 0.658624 1.0000\n O O5 1.0 0.7042189999999999 0.1143 0.465014 1.0000\n O O6 1.0 0.9278880000000002 0.160239 0.678349 1.0000\n O O7 1.0 0.07211199999999998 0.839761 0.321651 1.0000\n O O8 1.0 0.2957809999999999 0.8857000000000004 0.534986 1.0000\n O O9 1.0 0.09389199999999993 0.17842100000000008 0.34137600000000007 1.0000\n O O10 1.0 0.512524 0.021885 0.258471 1.0000\n O O11 1.0 0.311882 0.315971 0.06094000000000001 1.0000\n O O12 1.0 0.5195789999999999 0.364414 0.27837000000000006 1.0000\n O O13 1.0 0.6719310000000001 0.038236 0.921198 1.0000\n O O14 1.0 0.889006 0.077932 0.138136 1.0000\n O O15 1.0 0.688494 0.378213 0.9391180000000001 1.0000\n O O16 1.0 0.11050099999999997 0.22285 0.86173 1.0000\n O O17 1.0 0.913414 0.516604 0.661217 1.0000\n O O18 1.0 0.1302389999999999 0.5563400000000001 0.880959 1.0000\n O O19 1.0 0.274286 0.23922899999999997 0.523191 1.0000\n O O20 1.0 0.48990700000000004 0.283497 0.736682 1.0000\n O O21 1.0 0.291119 0.574016 0.532311 1.0000\n O O22 1.0 0.708881 0.425984 0.4676890000000001 1.0000\n O O23 1.0 0.510093 0.7165030000000003 0.263318 1.0000\n O O24 1.0 0.725714 0.760771 0.47680900000000004 1.0000\n O O25 1.0 0.8697610000000001 0.44366 0.11904100000000001 1.0000\n O O26 1.0 0.08658600000000002 0.483396 0.338783 1.0000\n O O27 1.0 0.8894990000000002 0.77715 0.13827 1.0000\n O O28 1.0 0.31150599999999984 0.6217870000000003 0.060882 1.0000\n O O29 1.0 0.48042100000000043 0.635586 0.72163 1.0000\n O O30 1.0 0.688118 0.684029 0.9390600000000001 1.0000\n Ti Ti1 1.0 0.729782963 0.201405742 0.19857685400000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06c30bec-fa9e-4bde-8a13-1c5d6a708fa7", "mp_id": "mp-23675", "action_prompt": "Insert a Bh atom in the line between atoms at indices 0 and 11, and the inserted atom must be 3.24 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8Br2N2\n_chemical_formula_sum \"H8 Br2 N2\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8Br2N2Bh\n_chemical_formula_sum \"H8 Br2 N2 Bh1\"\n_cell_length_a 4.10672895\n_cell_length_b 5.7148727\n_cell_length_c 5.7148727\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.85474758 0.0 0.8522022199999999 1.0000\n H H2 1.0 0.85474758 0.0 0.14779778 1.0000\n H H3 1.0 0.85474758 0.35220221999999995 0.4999999999999999 1.0000\n H H4 1.0 0.85474758 0.64779778 0.4999999999999999 1.0000\n H H5 1.0 0.14525242 0.14779778 0.0 1.0000\n H H6 1.0 0.14525242 0.4999999999999999 0.64779778 1.0000\n H H7 1.0 0.14525242 0.4999999999999999 0.35220221999999995 1.0000\n H H8 1.0 0.14525242 0.8522022199999999 0.0 1.0000\n Br Br1 1.0 0.5416683199999999 0.0 0.4999999999999999 1.0000\n Br Br2 1.0 0.45833168 0.4999999999999999 0.0 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Bh Bh1 1.0 0.29574266268 0.32699999999999996 0.6218619681199999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bd393c9e-7c16-41b7-96c3-c40383b8470b", "mp_id": "mp-761404", "action_prompt": "Insert a Lu atom in the line between atoms at indices 22 and 21, and the inserted atom must be 3.76 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co10Cu2O16\n_chemical_formula_sum \"Co10 Cu2 O16\"\n_cell_length_a 5.70306307\n_cell_length_b 9.970635759999999\n_cell_length_c 5.7029860900000005\n_cell_angle_alpha 73.38625429000001\n_cell_angle_beta 119.99147556000001\n_cell_angle_gamma 90.00867783999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.50164679 0.49809783 0.00189043 1.0000\n Co Co2 1.0 0.99957746 0.9981709200000001 0.00058798 1.0000\n Co Co3 1.0 0.62512304 0.12668278 0.24942417 1.0000\n Co Co4 1.0 0.12374749 0.62680819 0.2481542 1.0000\n Co Co5 1.0 0.56137604 0.81239349 0.12422512 1.0000\n Co Co6 1.0 0.0636472 0.31258591 0.1257852 1.0000\n Co Co7 1.0 0.061358820000000015 0.81245399 0.62421472 1.0000\n Co Co8 1.0 0.56363555 0.31254485 0.6257765999999999 1.0000\n Co Co9 1.0 0.06365651 0.31259269999999995 0.62574509 1.0000\n Co Co10 1.0 0.5613361 0.81245082 0.62422883 1.0000\n Cu Cu1 1.0 0.8128829300000001 0.56248374 0.62508426 1.0000\n Cu Cu2 1.0 0.31205781 0.06260177 0.6249526 1.0000\n O O1 1.0 0.69265999 0.9189536000000001 0.38660374 1.0000\n O O2 1.0 0.19479033 0.41913223000000005 0.38804225 1.0000\n O O3 1.0 0.43020138 0.7058521 0.86189854 1.0000\n O O4 1.0 0.9323693199999998 0.20598230000000006 0.8633738899999999 1.0000\n O O5 1.0 0.9188762600000001 0.7003223300000001 0.3787096 1.0000\n O O6 1.0 0.4209269 0.20034603 0.38053026 1.0000\n O O7 1.0 0.20395822999999996 0.92469146 0.40942815999999993 1.0000\n O O8 1.0 0.70621611 0.42466539999999997 0.41077542 1.0000\n O O9 1.0 0.20396501 0.924612 0.86960936 1.0000\n O O10 1.0 0.7063169899999999 0.42472287999999997 0.87111849 1.0000\n O O11 1.0 0.66392263 0.92474194 0.86940544 1.0000\n O O12 1.0 0.16623492999999992 0.4247998999999999 0.87096393 1.0000\n O O13 1.0 0.96054707 0.20043664 0.38030412 1.0000\n O O14 1.0 0.45913959 0.70009789 0.37925587 1.0000\n O O15 1.0 0.42096526 0.20041123000000002 0.84060507 1.0000\n O O16 1.0 0.91886427 0.70036509 0.83930765 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co10Cu2O16Lu\n_chemical_formula_sum \"Co10 Cu2 O16 Lu1\"\n_cell_length_a 5.70306307\n_cell_length_b 9.970635759999999\n_cell_length_c 5.7029860900000005\n_cell_angle_alpha 73.38625429000001\n_cell_angle_beta 119.99147556000001\n_cell_angle_gamma 90.00867783999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.50164679 0.49809783 0.00189043 1.0000\n Co Co2 1.0 0.99957746 0.9981709200000001 0.00058798 1.0000\n Co Co3 1.0 0.62512304 0.12668278 0.24942417 1.0000\n Co Co4 1.0 0.12374749 0.62680819 0.2481542 1.0000\n Co Co5 1.0 0.56137604 0.81239349 0.12422512 1.0000\n Co Co6 1.0 0.0636472 0.31258591 0.1257852 1.0000\n Co Co7 1.0 0.061358820000000015 0.81245399 0.62421472 1.0000\n Co Co8 1.0 0.56363555 0.31254485 0.6257765999999999 1.0000\n Co Co9 1.0 0.06365651 0.31259269999999995 0.62574509 1.0000\n Co Co10 1.0 0.5613361 0.81245082 0.62422883 1.0000\n Cu Cu1 1.0 0.8128829300000001 0.56248374 0.62508426 1.0000\n Cu Cu2 1.0 0.31205781 0.06260177 0.6249526 1.0000\n O O1 1.0 0.69265999 0.9189536000000001 0.38660374 1.0000\n O O2 1.0 0.19479033 0.41913223000000005 0.38804225 1.0000\n O O3 1.0 0.43020138 0.7058521 0.86189854 1.0000\n O O4 1.0 0.9323693199999998 0.20598230000000006 0.8633738899999999 1.0000\n O O5 1.0 0.9188762600000001 0.7003223300000001 0.3787096 1.0000\n O O6 1.0 0.4209269 0.20034603 0.38053026 1.0000\n O O7 1.0 0.20395822999999996 0.92469146 0.40942815999999993 1.0000\n O O8 1.0 0.70621611 0.42466539999999997 0.41077542 1.0000\n O O9 1.0 0.20396501 0.924612 0.86960936 1.0000\n O O10 1.0 0.7063169899999999 0.42472287999999997 0.87111849 1.0000\n O O11 1.0 0.66392263 0.92474194 0.86940544 1.0000\n O O12 1.0 0.16623492999999992 0.4247998999999999 0.87096393 1.0000\n O O13 1.0 0.96054707 0.20043664 0.38030412 1.0000\n O O14 1.0 0.45913959 0.70009789 0.37925587 1.0000\n O O15 1.0 0.42096526 0.20041123000000002 0.84060507 1.0000\n O O16 1.0 0.91886427 0.70036509 0.83930765 1.0000\n Lu Lu1 1.0 0.6958879774400001 0.54772756876 0.8706970797 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a016e8b6-33c7-4212-8210-bc67a4335a75", "mp_id": "mp-30210", "action_prompt": "Insert a Sb atom in the line between atoms at indices 12 and 6, and the inserted atom must be 3.78 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural La10Sn6Cl2\n_chemical_formula_sum \"La10 Sn6 Cl2\"\n_cell_length_a 9.64466193\n_cell_length_b 9.64465667\n_cell_length_c 6.98350171\n_cell_angle_alpha 90.00002461\n_cell_angle_beta 89.99999048\n_cell_angle_gamma 119.99997646999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n La La2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n La La3 1.0 0.666668 0.333333 0.49999999999999994 1.0000\n La La4 1.0 0.333333 0.666667 0.0 1.0000\n La La5 1.0 0.73666772 7.410000000000001e-06 0.75 1.0000\n La La6 1.0 0.73666772 0.73666031 0.25 1.0000\n La La7 1.0 0.9999915900000002 0.26333228 0.25 1.0000\n La La8 1.0 0.9999915900000002 0.73665931 0.75 1.0000\n La La9 1.0 0.26333969 0.26333228 0.75 1.0000\n La La10 1.0 0.26333969 7.410000000000001e-06 0.25 1.0000\n Sn Sn1 1.0 0.61236903 0.61237843 0.75 1.0000\n Sn Sn2 1.0 9.399999999995704e-06 0.61237743 0.25 1.0000\n Sn Sn3 1.0 0.61236903 0.9999906 0.25 1.0000\n Sn Sn4 1.0 0.38762256999999994 0.9999906 0.75 1.0000\n Sn Sn5 1.0 9.400000000087793e-06 0.38763197000000016 0.75 1.0000\n Sn Sn6 1.0 0.3876225700000001 0.38763197000000016 0.25 1.0000\n Cl Cl1 1.0 0.9999990000000001 0.0 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.9999990000000001 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La10Sn6Cl2Sb\n_chemical_formula_sum \"La10 Sn6 Cl2 Sb1\"\n_cell_length_a 9.64466193\n_cell_length_b 9.64465667\n_cell_length_c 6.98350171\n_cell_angle_alpha 90.00002461\n_cell_angle_beta 89.99999048\n_cell_angle_gamma 119.99997646999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n La La2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n La La3 1.0 0.666668 0.333333 0.49999999999999994 1.0000\n La La4 1.0 0.333333 0.666667 0.0 1.0000\n La La5 1.0 0.73666772 7.410000000000001e-06 0.75 1.0000\n La La6 1.0 0.73666772 0.73666031 0.25 1.0000\n La La7 1.0 0.9999915900000002 0.26333228 0.25 1.0000\n La La8 1.0 0.9999915900000002 0.73665931 0.75 1.0000\n La La9 1.0 0.26333969 0.26333228 0.75 1.0000\n La La10 1.0 0.26333969 7.410000000000001e-06 0.25 1.0000\n Sn Sn1 1.0 0.61236903 0.61237843 0.75 1.0000\n Sn Sn2 1.0 9.399999999995704e-06 0.61237743 0.25 1.0000\n Sn Sn3 1.0 0.61236903 0.9999906 0.25 1.0000\n Sn Sn4 1.0 0.38762256999999994 0.9999906 0.75 1.0000\n Sn Sn5 1.0 9.400000000087793e-06 0.38763197000000016 0.75 1.0000\n Sn Sn6 1.0 0.3876225700000001 0.38763197000000016 0.25 1.0000\n Cl Cl1 1.0 0.9999990000000001 0.0 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.9999990000000001 0.0 0.0 1.0000\n Sb Sb1 1.0 0.7658675637600001 0.7082739052799999 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0debf46d-4f86-407c-a53a-6f0ca140cb68", "mp_id": "mp-1226157", "action_prompt": "Insert a Ba atom in the line between atoms at indices 4 and 15, and the inserted atom must be 1.00 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2TiW3O12\n_chemical_formula_sum \"Cs2 Ti1 W3 O12\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2TiW3O12Ba\n_chemical_formula_sum \"Cs2 Ti1 W3 O12 Ba1\"\n_cell_length_a 7.25743517\n_cell_length_b 7.25743517\n_cell_length_c 7.257435400000001\n_cell_angle_alpha 60.40379137000001\n_cell_angle_beta 60.40379136999999\n_cell_angle_gamma 60.403795750000015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6291171199999999 0.62911712 0.62911712 1.0000\n Cs Cs2 1.0 0.3708828799999998 0.3708828800000001 0.37088288 1.0000\n Ti Ti1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.4999999999999999 0.0 0.0 1.0000\n W W2 1.0 0.0 0.0 0.49999999999999994 1.0000\n W W3 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.9414377399999996 0.3114954300000001 0.31149543 1.0000\n O O2 1.0 0.31342663999999987 0.94096901 0.94096901 1.0000\n O O3 1.0 0.31149543 0.31149543 0.94143774 1.0000\n O O4 1.0 0.9409690099999999 0.94096901 0.31342664 1.0000\n O O5 1.0 0.9409690100000001 0.31342664 0.94096901 1.0000\n O O6 1.0 0.31149542999999996 0.94143774 0.31149543 1.0000\n O O7 1.0 0.05856225999999988 0.6885045699999999 0.68850457 1.0000\n O O8 1.0 0.68657336 0.05903099 0.05903099 1.0000\n O O9 1.0 0.68850457 0.68850457 0.058562260000000005 1.0000\n O O10 1.0 0.05903099000000002 0.05903098999999999 0.68657336 1.0000\n O O11 1.0 0.05903099000000003 0.68657336 0.05903099 1.0000\n O O12 1.0 0.68850457 0.058562259999999984 0.68850457 1.0000\n Ba Ba1 1.0 0.03158157964999997 0.031581579649999976 0.5998167476 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f3a86824-61a2-4ab2-b399-cb5637663bb1", "mp_id": "mp-1177469", "action_prompt": "Insert a Pm atom in the line between atoms at indices 20 and 12, and the inserted atom must be 2.67 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn3Fe3O12\n_chemical_formula_sum \"Li4 Mn3 Fe3 O12\"\n_cell_length_a 5.133782\n_cell_length_b 6.00692906\n_cell_length_c 7.94440924\n_cell_angle_alpha 78.7039096\n_cell_angle_beta 78.15957972\n_cell_angle_gamma 73.05872918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499998 0.834313 0.167561 1.0000\n Li Li2 1.0 0.5000019999999997 0.165687 0.832439 1.0000\n Li Li3 1.0 0.003271999999999963 0.66749 0.334702 1.0000\n Li Li4 1.0 0.9967279999999997 0.33251 0.665298 1.0000\n Mn Mn1 1.0 0.00364900000000001 0.829998 0.669596 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn3 1.0 0.996351 0.170002 0.330404 1.0000\n Fe Fe1 1.0 0.498112 0.6667160000000001 0.832766 1.0000\n Fe Fe2 1.0 0.501888 0.3332840000000001 0.167234 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.7580079999999998 0.802115 0.915825 1.0000\n O O2 1.0 0.261551 0.97603 0.731981 1.0000\n O O3 1.0 0.760693 0.687163 0.596481 1.0000\n O O4 1.0 0.7479719999999997 0.36096 0.925115 1.0000\n O O5 1.0 0.22997799999999996 0.867232 0.414341 1.0000\n O O6 1.0 0.224631 0.515334 0.771845 1.0000\n O O7 1.0 0.775369 0.4846660000000001 0.228155 1.0000\n O O8 1.0 0.770022 0.13276800000000002 0.585659 1.0000\n O O9 1.0 0.252028 0.63904 0.074885 1.0000\n O O10 1.0 0.239307 0.312837 0.403519 1.0000\n O O11 1.0 0.7384489999999999 0.02397 0.268019 1.0000\n O O12 1.0 0.241992 0.197885 0.084175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn3Fe3O12Pm\n_chemical_formula_sum \"Li4 Mn3 Fe3 O12 Pm1\"\n_cell_length_a 5.133782\n_cell_length_b 6.00692906\n_cell_length_c 7.94440924\n_cell_angle_alpha 78.7039096\n_cell_angle_beta 78.15957972\n_cell_angle_gamma 73.05872918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.499998 0.834313 0.167561 1.0000\n Li Li2 1.0 0.5000019999999997 0.165687 0.832439 1.0000\n Li Li3 1.0 0.003271999999999963 0.66749 0.334702 1.0000\n Li Li4 1.0 0.9967279999999997 0.33251 0.665298 1.0000\n Mn Mn1 1.0 0.00364900000000001 0.829998 0.669596 1.0000\n Mn Mn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn3 1.0 0.996351 0.170002 0.330404 1.0000\n Fe Fe1 1.0 0.498112 0.6667160000000001 0.832766 1.0000\n Fe Fe2 1.0 0.501888 0.3332840000000001 0.167234 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.7580079999999998 0.802115 0.915825 1.0000\n O O2 1.0 0.261551 0.97603 0.731981 1.0000\n O O3 1.0 0.760693 0.687163 0.596481 1.0000\n O O4 1.0 0.7479719999999997 0.36096 0.925115 1.0000\n O O5 1.0 0.22997799999999996 0.867232 0.414341 1.0000\n O O6 1.0 0.224631 0.515334 0.771845 1.0000\n O O7 1.0 0.775369 0.4846660000000001 0.228155 1.0000\n O O8 1.0 0.770022 0.13276800000000002 0.585659 1.0000\n O O9 1.0 0.252028 0.63904 0.074885 1.0000\n O O10 1.0 0.239307 0.312837 0.403519 1.0000\n O O11 1.0 0.7384489999999999 0.02397 0.268019 1.0000\n O O12 1.0 0.241992 0.197885 0.084175 1.0000\n Pm Pm1 1.0 0.749860172 0.3641880089999999 0.436520006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb46811b-e8dd-4026-8477-ce13641814bc", "mp_id": "mp-1210214", "action_prompt": "Insert a P atom in the line between atoms at indices 20 and 27, and the inserted atom must be 1.49 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18\n_chemical_formula_sum \"Na2 Nb4 Bi4 O18\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Nb4Bi4O18P\n_chemical_formula_sum \"Na2 Nb4 Bi4 O18 P1\"\n_cell_length_a 5.58523\n_cell_length_b 5.675994\n_cell_length_c 12.54198163\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.86539251\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.23647499999999996 0.554497 0.0 1.0000\n Na Na2 1.0 0.763525 0.054497 0.0 1.0000\n Nb Nb1 1.0 0.337317 0.042189 0.15845 1.0000\n Nb Nb2 1.0 0.662683 0.542189 0.84155 1.0000\n Nb Nb3 1.0 0.821133 0.542189 0.15845 1.0000\n Nb Nb4 1.0 0.1788669999999999 0.042189 0.84155 1.0000\n Bi Bi1 1.0 0.593378 0.125115 0.606346 1.0000\n Bi Bi2 1.0 0.406622 0.625115 0.393654 1.0000\n Bi Bi3 1.0 0.012968000000000007 0.625115 0.606346 1.0000\n Bi Bi4 1.0 0.9870319999999998 0.125115 0.393654 1.0000\n O O1 1.0 0.333374 0.978989 0.0 1.0000\n O O2 1.0 0.6666259999999999 0.4789889999999999 0.0 1.0000\n O O3 1.0 0.306916 0.990723 0.313632 1.0000\n O O4 1.0 0.693084 0.490723 0.686368 1.0000\n O O5 1.0 0.006715999999999999 0.490723 0.313632 1.0000\n O O6 1.0 0.993284 0.990723 0.686368 1.0000\n O O7 1.0 0.44139399999999995 0.222371 0.809147 1.0000\n O O8 1.0 0.5586059999999999 0.722371 0.190853 1.0000\n O O9 1.0 0.367753 0.722371 0.809147 1.0000\n O O10 1.0 0.6322469999999999 0.222371 0.190853 1.0000\n O O11 1.0 0.27531 0.331088 0.505629 1.0000\n O O12 1.0 0.7246899999999998 0.831088 0.49437100000000006 1.0000\n O O13 1.0 0.230319 0.831088 0.505629 1.0000\n O O14 1.0 0.7696809999999998 0.331088 0.49437100000000006 1.0000\n O O15 1.0 0.10055899999999998 0.282271 0.129255 1.0000\n O O16 1.0 0.8994409999999998 0.782271 0.870745 1.0000\n O O17 1.0 0.028697 0.782271 0.129255 1.0000\n O O18 1.0 0.9713029999999999 0.282271 0.870745 1.0000\n P P1 1.0 0.4701880399999999 0.31741924 0.60786148 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a6f4da81-815c-4427-ae6e-da47e3b5ce3e", "mp_id": "mp-4584", "action_prompt": "Insert a Mg atom in the line between atoms at indices 13 and 4, and the inserted atom must be 5.37 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tl6B2O6\n_chemical_formula_sum \"Tl6 B2 O6\"\n_cell_length_a 9.28345655\n_cell_length_b 9.28345696\n_cell_length_c 3.76205605\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.70075114 0.64753216 0.7500000000000003 1.0000\n Tl Tl2 1.0 0.053218979999999964 0.70075114 0.25 1.0000\n Tl Tl3 1.0 0.6475321600000001 0.94678102 0.25 1.0000\n Tl Tl4 1.0 0.35246784 0.05321898 0.7500000000000003 1.0000\n Tl Tl5 1.0 0.9467810200000001 0.29924886 0.7500000000000003 1.0000\n Tl Tl6 1.0 0.29924886 0.35246784 0.25 1.0000\n B B1 1.0 0.3333330000000001 0.666667 0.7500000000000003 1.0000\n B B2 1.0 0.6666670000000001 0.333333 0.25 1.0000\n O O1 1.0 0.4321192300000001 0.83853971 0.7500000000000003 1.0000\n O O2 1.0 0.59357953 0.43211923 0.25 1.0000\n O O3 1.0 0.8385397099999999 0.40642047 0.25 1.0000\n O O4 1.0 0.16146029 0.59357953 0.7500000000000003 1.0000\n O O5 1.0 0.56788077 0.16146029 0.25 1.0000\n O O6 1.0 0.40642047 0.56788077 0.7500000000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tl6B2O6Mg\n_chemical_formula_sum \"Tl6 B2 O6 Mg1\"\n_cell_length_a 9.28345655\n_cell_length_b 9.28345696\n_cell_length_c 3.76205605\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0 0.70075114 0.64753216 0.7500000000000003 1.0000\n Tl Tl2 1.0 0.053218979999999964 0.70075114 0.25 1.0000\n Tl Tl3 1.0 0.6475321600000001 0.94678102 0.25 1.0000\n Tl Tl4 1.0 0.35246784 0.05321898 0.7500000000000003 1.0000\n Tl Tl5 1.0 0.9467810200000001 0.29924886 0.7500000000000003 1.0000\n Tl Tl6 1.0 0.29924886 0.35246784 0.25 1.0000\n B B1 1.0 0.3333330000000001 0.666667 0.7500000000000003 1.0000\n B B2 1.0 0.6666670000000001 0.333333 0.25 1.0000\n O O1 1.0 0.4321192300000001 0.83853971 0.7500000000000003 1.0000\n O O2 1.0 0.59357953 0.43211923 0.25 1.0000\n O O3 1.0 0.8385397099999999 0.40642047 0.25 1.0000\n O O4 1.0 0.16146029 0.59357953 0.7500000000000003 1.0000\n O O5 1.0 0.56788077 0.16146029 0.25 1.0000\n O O6 1.0 0.40642047 0.56788077 0.7500000000000003 1.0000\n Mg Mg1 1.0 0.84465287605 0.3500202909899999 0.7500000000000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbfda0d1-7cac-4798-a8d0-f904e42a9cd2", "mp_id": "mp-1105236", "action_prompt": "Insert a W atom in the line between atoms at indices 2 and 14, and the inserted atom must be 0.73 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural FeCu6Sn2S8\n_chemical_formula_sum \"Fe1 Cu6 Sn2 S8\"\n_cell_length_a 7.773067\n_cell_length_b 7.773067\n_cell_length_c 5.45241\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5 0.5 0.0 1.0000\n Cu Cu1 1.0 0.7592070000000003 0.2407930000000001 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.2407930000000001 0.2407930000000001 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.2407930000000001 0.7592070000000003 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.7592070000000003 0.7592070000000003 0.49999999999999994 1.0000\n Cu Cu5 1.0 0.0 0.5 0.972681 1.0000\n Cu Cu6 1.0 0.5 0.0 0.027319 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.5 0.5 0.49999999999999994 1.0000\n S S1 1.0 0.0 0.26033900000000015 0.737509 1.0000\n S S2 1.0 0.26033900000000015 0.0 0.262491 1.0000\n S S3 1.0 0.0 0.739661 0.737509 1.0000\n S S4 1.0 0.739661 0.0 0.262491 1.0000\n S S5 1.0 0.5 0.23545400000000008 0.770711 1.0000\n S S6 1.0 0.23545400000000008 0.5 0.229289 1.0000\n S S7 1.0 0.5 0.7645460000000002 0.770711 1.0000\n S S8 1.0 0.7645460000000002 0.5 0.229289 1.0000\n", "output": "data_image0\n_chemical_formula_structural FeCu6Sn2S8W\n_chemical_formula_sum \"Fe1 Cu6 Sn2 S8 W1\"\n_cell_length_a 7.773067\n_cell_length_b 7.773067\n_cell_length_c 5.45241\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.5 0.5 0.0 1.0000\n Cu Cu1 1.0 0.7592070000000003 0.2407930000000001 0.49999999999999994 1.0000\n Cu Cu2 1.0 0.2407930000000001 0.2407930000000001 0.49999999999999994 1.0000\n Cu Cu3 1.0 0.2407930000000001 0.7592070000000003 0.49999999999999994 1.0000\n Cu Cu4 1.0 0.7592070000000003 0.7592070000000003 0.49999999999999994 1.0000\n Cu Cu5 1.0 0.0 0.5 0.972681 1.0000\n Cu Cu6 1.0 0.5 0.0 0.027319 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n Sn Sn2 1.0 0.5 0.5 0.49999999999999994 1.0000\n S S1 1.0 0.0 0.26033900000000015 0.737509 1.0000\n S S2 1.0 0.26033900000000015 0.0 0.262491 1.0000\n S S3 1.0 0.0 0.739661 0.737509 1.0000\n S S4 1.0 0.739661 0.0 0.262491 1.0000\n S S5 1.0 0.5 0.23545400000000008 0.770711 1.0000\n S S6 1.0 0.23545400000000008 0.5 0.229289 1.0000\n S S7 1.0 0.5 0.7645460000000002 0.770711 1.0000\n S S8 1.0 0.7645460000000002 0.5 0.229289 1.0000\n W W1 1.0 0.23923935100000007 0.316222237 0.42122309899999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c40e6ab2-4ba5-48b5-bd90-7f70ed1d9e29", "mp_id": "mp-1096809", "action_prompt": "Insert a Tm atom in the line between atoms at indices 10 and 2, and the inserted atom must be 0.44 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8Zn4S16\n_chemical_formula_sum \"Al8 Zn4 S16\"\n_cell_length_a 5.910544\n_cell_length_b 7.22181\n_cell_length_c 12.474986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.589489 0.75 0.08533099999999999 1.0000\n Al Al2 1.0 0.9105110000000001 0.75 0.585331 1.0000\n Al Al3 1.0 0.4105110000000001 0.25 0.914669 1.0000\n Al Al4 1.0 0.08948900000000001 0.25 0.414669 1.0000\n Al Al5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al7 1.0 0.0 0.0 0.0 1.0000\n Al Al8 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.003717 0.75 0.266149 1.0000\n Zn Zn2 1.0 0.49628300000000003 0.75 0.7661489999999999 1.0000\n Zn Zn3 1.0 0.996283 0.25 0.733851 1.0000\n Zn Zn4 1.0 0.5037170000000001 0.25 0.23385099999999998 1.0000\n S S1 1.0 0.20886800000000005 0.75 0.086059 1.0000\n S S2 1.0 0.291132 0.75 0.586059 1.0000\n S S3 1.0 0.791132 0.25 0.913941 1.0000\n S S4 1.0 0.7088680000000003 0.25 0.413941 1.0000\n S S5 1.0 0.7318740000000002 0.75 0.42414799999999997 1.0000\n S S6 1.0 0.768126 0.75 0.924148 1.0000\n S S7 1.0 0.268126 0.25 0.575852 1.0000\n S S8 1.0 0.23187400000000005 0.25 0.075852 1.0000\n S S9 1.0 0.759904 0.503203 0.159981 1.0000\n S S10 1.0 0.740096 0.9967969999999997 0.659981 1.0000\n S S11 1.0 0.24009600000000006 0.0032029999999999993 0.840019 1.0000\n S S12 1.0 0.259904 0.496797 0.340019 1.0000\n S S13 1.0 0.24009600000000006 0.496797 0.840019 1.0000\n S S14 1.0 0.259904 0.0032029999999999993 0.340019 1.0000\n S S15 1.0 0.759904 0.9967969999999997 0.159981 1.0000\n S S16 1.0 0.740096 0.503203 0.659981 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8Zn4S16Tm\n_chemical_formula_sum \"Al8 Zn4 S16 Tm1\"\n_cell_length_a 5.910544\n_cell_length_b 7.22181\n_cell_length_c 12.474986\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.589489 0.75 0.08533099999999999 1.0000\n Al Al2 1.0 0.9105110000000001 0.75 0.585331 1.0000\n Al Al3 1.0 0.4105110000000001 0.25 0.914669 1.0000\n Al Al4 1.0 0.08948900000000001 0.25 0.414669 1.0000\n Al Al5 1.0 0.0 0.4999999999999999 0.0 1.0000\n Al Al6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Al Al7 1.0 0.0 0.0 0.0 1.0000\n Al Al8 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Zn Zn1 1.0 0.003717 0.75 0.266149 1.0000\n Zn Zn2 1.0 0.49628300000000003 0.75 0.7661489999999999 1.0000\n Zn Zn3 1.0 0.996283 0.25 0.733851 1.0000\n Zn Zn4 1.0 0.5037170000000001 0.25 0.23385099999999998 1.0000\n S S1 1.0 0.20886800000000005 0.75 0.086059 1.0000\n S S2 1.0 0.291132 0.75 0.586059 1.0000\n S S3 1.0 0.791132 0.25 0.913941 1.0000\n S S4 1.0 0.7088680000000003 0.25 0.413941 1.0000\n S S5 1.0 0.7318740000000002 0.75 0.42414799999999997 1.0000\n S S6 1.0 0.768126 0.75 0.924148 1.0000\n S S7 1.0 0.268126 0.25 0.575852 1.0000\n S S8 1.0 0.23187400000000005 0.25 0.075852 1.0000\n S S9 1.0 0.759904 0.503203 0.159981 1.0000\n S S10 1.0 0.740096 0.9967969999999997 0.659981 1.0000\n S S11 1.0 0.24009600000000006 0.0032029999999999993 0.840019 1.0000\n S S12 1.0 0.259904 0.496797 0.340019 1.0000\n S S13 1.0 0.24009600000000006 0.496797 0.840019 1.0000\n S S14 1.0 0.259904 0.0032029999999999993 0.340019 1.0000\n S S15 1.0 0.759904 0.9967969999999997 0.159981 1.0000\n S S16 1.0 0.740096 0.503203 0.659981 1.0000\n Tm Tm1 1.0 0.9341911680000001 0.25 0.753017708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d450be70-f4e5-41df-9b6a-487915541496", "mp_id": "mp-6144", "action_prompt": "Insert a Hg atom in the line between atoms at indices 11 and 16, and the inserted atom must be 13.46 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2La2Ti3O10\n_chemical_formula_sum \"Na2 La2 Ti3 O10\"\n_cell_length_a 14.69641334\n_cell_length_b 14.69641334\n_cell_length_c 14.696413339999998\n_cell_angle_alpha 164.86303529000003\n_cell_angle_beta 164.86303529000003\n_cell_angle_gamma 21.47009583000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.711778 0.711778 0.0 1.0000\n Na Na2 1.0 0.28822200000000003 0.288222 0.0 1.0000\n La La1 1.0 0.5752770000000003 0.575277 0.0 1.0000\n La La2 1.0 0.42472299999999996 0.424723 0.0 1.0000\n Ti Ti1 1.0 0.852196 0.852196 0.0 1.0000\n Ti Ti2 1.0 0.14780400000000002 0.147804 0.0 1.0000\n Ti Ti3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.36674699999999993 0.8667470000000002 0.49999999999999994 1.0000\n O O2 1.0 0.866747 0.36674699999999993 0.49999999999999994 1.0000\n O O3 1.0 0.633253 0.13325299999999998 0.49999999999999994 1.0000\n O O4 1.0 0.13325299999999984 0.6332530000000001 0.49999999999999994 1.0000\n O O5 1.0 0.7913810000000002 0.7913809999999999 0.0 1.0000\n O O6 1.0 0.2086190000000001 0.20861899999999997 0.0 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O8 1.0 0.067343 0.067343 0.0 1.0000\n O O9 1.0 0.9326570000000001 0.932657 0.0 1.0000\n O O10 1.0 6.043504623558208e-17 0.4999999999999999 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2La2Ti3O10Hg\n_chemical_formula_sum \"Na2 La2 Ti3 O10 Hg1\"\n_cell_length_a 14.69641334\n_cell_length_b 14.69641334\n_cell_length_c 14.696413339999998\n_cell_angle_alpha 164.86303529000003\n_cell_angle_beta 164.86303529000003\n_cell_angle_gamma 21.47009583000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.711778 0.711778 0.0 1.0000\n Na Na2 1.0 0.28822200000000003 0.288222 0.0 1.0000\n La La1 1.0 0.5752770000000003 0.575277 0.0 1.0000\n La La2 1.0 0.42472299999999996 0.424723 0.0 1.0000\n Ti Ti1 1.0 0.852196 0.852196 0.0 1.0000\n Ti Ti2 1.0 0.14780400000000002 0.147804 0.0 1.0000\n Ti Ti3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.36674699999999993 0.8667470000000002 0.49999999999999994 1.0000\n O O2 1.0 0.866747 0.36674699999999993 0.49999999999999994 1.0000\n O O3 1.0 0.633253 0.13325299999999998 0.49999999999999994 1.0000\n O O4 1.0 0.13325299999999984 0.6332530000000001 0.49999999999999994 1.0000\n O O5 1.0 0.7913810000000002 0.7913809999999999 0.0 1.0000\n O O6 1.0 0.2086190000000001 0.20861899999999997 0.0 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O8 1.0 0.067343 0.067343 0.0 1.0000\n O O9 1.0 0.9326570000000001 0.932657 0.0 1.0000\n O O10 1.0 6.043504623558208e-17 0.4999999999999999 0.49999999999999994 1.0000\n Hg Hg1 1.0 0.32684035299999986 0.620340353 0.2934999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b880dd7b-8098-4222-aee1-5934db98d31f", "mp_id": "mp-755978", "action_prompt": "Insert a Sc atom in the line between atoms at indices 15 and 6, and the inserted atom must be 2.92 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni6O2F10\n_chemical_formula_sum \"Ni6 O2 F10\"\n_cell_length_a 5.62698948\n_cell_length_b 5.62698948\n_cell_length_c 7.28440981\n_cell_angle_alpha 72.78738557000001\n_cell_angle_beta 72.78738557000001\n_cell_angle_gamma 73.13765929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.33456600000000003 0.334566 0.165829 1.0000\n Ni Ni2 1.0 0.3244210000000001 0.32442099999999996 0.663146 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.665434 0.665434 0.8341710000000002 1.0000\n Ni Ni6 1.0 0.6755790000000004 0.6755789999999999 0.33685400000000004 1.0000\n O O1 1.0 0.9036110000000002 0.9036110000000002 0.295566 1.0000\n O O2 1.0 0.0963889999999999 0.0963889999999999 0.7044340000000003 1.0000\n F F1 1.0 0.631647 0.026565000000000002 0.664646 1.0000\n F F2 1.0 0.30381200000000014 0.696188 0.0 1.0000\n F F3 1.0 0.23351900000000014 0.23351900000000003 0.963719 1.0000\n F F4 1.0 0.5593870000000002 0.5593869999999997 0.634473 1.0000\n F F5 1.0 0.4406129999999999 0.4406129999999999 0.3655270000000001 1.0000\n F F6 1.0 0.766481 0.766481 0.03628100000000001 1.0000\n F F7 1.0 0.368353 0.973435 0.335354 1.0000\n F F8 1.0 0.0265650000000001 0.6316469999999997 0.664646 1.0000\n F F9 1.0 0.6961880000000003 0.303812 0.0 1.0000\n F F10 1.0 0.9734350000000003 0.36835299999999993 0.335354 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni6O2F10Sc\n_chemical_formula_sum \"Ni6 O2 F10 Sc1\"\n_cell_length_a 5.62698948\n_cell_length_b 5.62698948\n_cell_length_c 7.28440981\n_cell_angle_alpha 72.78738557000001\n_cell_angle_beta 72.78738557000001\n_cell_angle_gamma 73.13765929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.33456600000000003 0.334566 0.165829 1.0000\n Ni Ni2 1.0 0.3244210000000001 0.32442099999999996 0.663146 1.0000\n Ni Ni3 1.0 0.0 0.0 0.0 1.0000\n Ni Ni4 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ni Ni5 1.0 0.665434 0.665434 0.8341710000000002 1.0000\n Ni Ni6 1.0 0.6755790000000004 0.6755789999999999 0.33685400000000004 1.0000\n O O1 1.0 0.9036110000000002 0.9036110000000002 0.295566 1.0000\n O O2 1.0 0.0963889999999999 0.0963889999999999 0.7044340000000003 1.0000\n F F1 1.0 0.631647 0.026565000000000002 0.664646 1.0000\n F F2 1.0 0.30381200000000014 0.696188 0.0 1.0000\n F F3 1.0 0.23351900000000014 0.23351900000000003 0.963719 1.0000\n F F4 1.0 0.5593870000000002 0.5593869999999997 0.634473 1.0000\n F F5 1.0 0.4406129999999999 0.4406129999999999 0.3655270000000001 1.0000\n F F6 1.0 0.766481 0.766481 0.03628100000000001 1.0000\n F F7 1.0 0.368353 0.973435 0.335354 1.0000\n F F8 1.0 0.0265650000000001 0.6316469999999997 0.664646 1.0000\n F F9 1.0 0.6961880000000003 0.303812 0.0 1.0000\n F F10 1.0 0.9734350000000003 0.36835299999999993 0.335354 1.0000\n Sc Sc1 1.0 0.5106943920000001 0.781771128 0.46091384 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9bd8f71-8604-45e4-a5bc-e85a4b8dc989", "mp_id": "mp-7152", "action_prompt": "Insert a Si atom in the line between atoms at indices 4 and 6, and the inserted atom must be 1.72 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Zr2Cu2Se6Si\n_chemical_formula_sum \"Cs2 Zr2 Cu2 Se6 Si1\"\n_cell_length_a 3.946362\n_cell_length_b 8.38487027\n_cell_length_c 10.286295\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.61086135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.253849 0.507698 0.25 1.0000\n Cs Cs2 1.0 0.7461510000000003 0.4923020000000001 0.75 1.0000\n Zr Zr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Zr Zr2 1.0 0.0 0.0 0.0 1.0000\n Cu Cu1 1.0 0.469435 0.93887 0.75 1.0000\n Cu Cu2 1.0 0.530565 0.06113 0.25 1.0000\n Se Se1 1.0 0.388095 0.77619 0.552428 1.0000\n Se Se2 1.0 0.611905 0.22381 0.4475720000000001 1.0000\n Se Se3 1.0 0.939862 0.879724 0.25 1.0000\n Se Se4 1.0 0.06013800000000001 0.120276 0.75 1.0000\n Se Se5 1.0 0.388095 0.77619 0.9475720000000001 1.0000\n Se Se6 1.0 0.611905 0.22381 0.052428 1.0000\n Si Si1 1.0 0.4116836000000001 0.8233672000000001 0.60972388 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c896f905-d185-42c3-9e28-d4968c2ac9a4", "mp_id": "mp-758323", "action_prompt": "Insert a Eu atom in the line between atoms at indices 2 and 13, and the inserted atom must be 4.32 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti3CoP6O24Eu\n_chemical_formula_sum \"Li2 Ti3 Co1 P6 O24 Eu1\"\n_cell_length_a 8.64736777\n_cell_length_b 8.64736777\n_cell_length_c 8.6473677\n_cell_angle_alpha 59.35002677\n_cell_angle_beta 59.35002677\n_cell_angle_gamma 59.35002351\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.010168999999999994 0.010169 0.010169 1.0000\n Li Li2 1.0 0.500105 0.500105 0.500105 1.0000\n Ti Ti1 1.0 0.6436839999999997 0.643684 0.643684 1.0000\n Ti Ti2 1.0 0.8587609999999998 0.858761 0.8587610000000001 1.0000\n Ti Ti3 1.0 0.357284 0.357284 0.357284 1.0000\n Co Co1 1.0 0.142646 0.142646 0.142646 1.0000\n P P1 1.0 0.530332 0.962168 0.251008 1.0000\n P P2 1.0 0.251008 0.5303319999999998 0.9621680000000004 1.0000\n P P3 1.0 0.9621680000000002 0.25100799999999984 0.530332 1.0000\n P P4 1.0 0.04102499999999992 0.758035 0.4551780000000001 1.0000\n P P5 1.0 0.758035 0.455178 0.041025 1.0000\n P P6 1.0 0.4551780000000001 0.041025000000000006 0.758035 1.0000\n O O1 1.0 0.29756599999999994 0.49825700000000006 0.12861 1.0000\n O O2 1.0 0.12860999999999984 0.297566 0.498257 1.0000\n O O3 1.0 0.49825699999999995 0.12861000000000006 0.297566 1.0000\n O O4 1.0 0.7208379999999999 0.9432669999999999 0.08140500000000003 1.0000\n O O5 1.0 0.5573259999999997 0.772117 0.42031100000000005 1.0000\n O O6 1.0 0.36257599999999995 0.986368 0.214841 1.0000\n O O7 1.0 0.08140499999999996 0.7208379999999999 0.943267 1.0000\n O O8 1.0 0.42031099999999993 0.557326 0.772117 1.0000\n O O9 1.0 0.7721169999999999 0.42031099999999966 0.557326 1.0000\n O O10 1.0 0.0030459999999999108 0.801448 0.625114 1.0000\n O O11 1.0 0.05388800000000017 0.9283329999999996 0.26579 1.0000\n O O12 1.0 0.8014479999999999 0.625114 0.003046 1.0000\n O O13 1.0 0.21484100000000006 0.36257599999999995 0.986368 1.0000\n O O14 1.0 0.9432669999999999 0.08140499999999996 0.7208380000000001 1.0000\n O O15 1.0 0.9863679999999999 0.21484099999999998 0.362576 1.0000\n O O16 1.0 0.2301320000000001 0.5875659999999998 0.43506000000000017 1.0000\n O O17 1.0 0.5875659999999999 0.43505999999999984 0.230132 1.0000\n O O18 1.0 0.928333 0.26579 0.053888 1.0000\n O O19 1.0 0.6251139999999996 0.003045999999999923 0.8014480000000002 1.0000\n O O20 1.0 0.43505999999999984 0.23013199999999995 0.5875660000000003 1.0000\n O O21 1.0 0.2657899999999999 0.05388799999999988 0.9283330000000002 1.0000\n O O22 1.0 0.49422399999999994 0.8727189999999999 0.708807 1.0000\n O O23 1.0 0.8727190000000001 0.708807 0.494224 1.0000\n O O24 1.0 0.7088070000000001 0.49422399999999966 0.872719 1.0000\n Eu Eu1 1.0 0.33979033999999975 0.4394743800000001 0.55788207 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "03530ffd-4c76-4ba4-a445-bda0e0c1db9e", "mp_id": "mp-30524", "action_prompt": "Insert a No atom in the line between atoms at indices 7 and 6, and the inserted atom must be 4.64 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti12O22\n_chemical_formula_sum \"Ti12 O22\"\n_cell_length_a 5.56435157\n_cell_length_b 7.12801541\n_cell_length_c 9.73572192\n_cell_angle_alpha 89.90935394\n_cell_angle_beta 100.53000427\n_cell_angle_gamma 108.49487590999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.2317328 0.6409381 0.08545245 1.0000\n Ti Ti2 1.0 0.7682672000000001 0.3590619000000001 0.91454755 1.0000\n Ti Ti3 1.0 0.22551 0.13697517 0.08226618 1.0000\n Ti Ti4 1.0 0.77449 0.8630248300000003 0.9177338199999999 1.0000\n Ti Ti5 1.0 0.69010351 0.42947388 0.25593306 1.0000\n Ti Ti6 1.0 0.30989649000000014 0.5705261200000001 0.74406694 1.0000\n Ti Ti7 1.0 0.6914578099999998 0.9272469799999999 0.25932566 1.0000\n Ti Ti8 1.0 0.30854219 0.07275302 0.74067434 1.0000\n Ti Ti9 1.0 0.18663719000000012 0.6969887400000003 0.4381601600000001 1.0000\n Ti Ti10 1.0 0.81336281 0.30301126 0.56183984 1.0000\n Ti Ti11 1.0 0.17574555999999997 0.19439046 0.43109773999999995 1.0000\n Ti Ti12 1.0 0.82425444 0.8056095400000001 0.56890226 1.0000\n O O1 1.0 0.09816279 0.35917152 0.0260113 1.0000\n O O2 1.0 0.9018372100000001 0.64082848 0.9739887 1.0000\n O O3 1.0 0.59533409 0.30026655 0.07577124 1.0000\n O O4 1.0 0.40466591 0.69973345 0.92422876 1.0000\n O O5 1.0 0.8765250900000002 0.9838700100000003 0.11034297000000001 1.0000\n O O6 1.0 0.12347490999999994 0.016129989999999993 0.88965703 1.0000\n O O7 1.0 0.35996584 0.9208942200000001 0.15280556 1.0000\n O O8 1.0 0.64003416 0.07910578000000004 0.84719444 1.0000\n O O9 1.0 0.56305941 0.6407405800000001 0.20331218 1.0000\n O O10 1.0 0.4369405900000001 0.35925942000000016 0.79668782 1.0000\n O O11 1.0 0.05472768 0.57349558 0.25726245 1.0000\n O O12 1.0 0.94527232 0.42650442000000016 0.74273755 1.0000\n O O13 1.0 0.34301754 0.26318511 0.28294569 1.0000\n O O14 1.0 0.6569824600000002 0.7368148900000002 0.71705431 1.0000\n O O15 1.0 0.81514987 0.2048457800000001 0.35621716 1.0000\n O O16 1.0 0.18485013000000003 0.79515422 0.64378284 1.0000\n O O17 1.0 0.47135757 0.17181994 0.56558345 1.0000\n O O18 1.0 0.014174900000000032 0.9028817000000001 0.39187264 1.0000\n O O19 1.0 0.52864243 0.8281800600000002 0.43441655 1.0000\n O O20 1.0 0.78856034 0.54265823 0.46648743 1.0000\n O O21 1.0 0.21143966000000003 0.45734177000000004 0.53351257 1.0000\n O O22 1.0 0.9858251 0.09711830000000005 0.60812736 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti12O22No\n_chemical_formula_sum \"Ti12 O22 No1\"\n_cell_length_a 5.56435157\n_cell_length_b 7.12801541\n_cell_length_c 9.73572192\n_cell_angle_alpha 89.90935394\n_cell_angle_beta 100.53000427\n_cell_angle_gamma 108.49487590999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.2317328 0.6409381 0.08545245 1.0000\n Ti Ti2 1.0 0.7682672000000001 0.3590619000000001 0.91454755 1.0000\n Ti Ti3 1.0 0.22551 0.13697517 0.08226618 1.0000\n Ti Ti4 1.0 0.77449 0.8630248300000003 0.9177338199999999 1.0000\n Ti Ti5 1.0 0.69010351 0.42947388 0.25593306 1.0000\n Ti Ti6 1.0 0.30989649000000014 0.5705261200000001 0.74406694 1.0000\n Ti Ti7 1.0 0.6914578099999998 0.9272469799999999 0.25932566 1.0000\n Ti Ti8 1.0 0.30854219 0.07275302 0.74067434 1.0000\n Ti Ti9 1.0 0.18663719000000012 0.6969887400000003 0.4381601600000001 1.0000\n Ti Ti10 1.0 0.81336281 0.30301126 0.56183984 1.0000\n Ti Ti11 1.0 0.17574555999999997 0.19439046 0.43109773999999995 1.0000\n Ti Ti12 1.0 0.82425444 0.8056095400000001 0.56890226 1.0000\n O O1 1.0 0.09816279 0.35917152 0.0260113 1.0000\n O O2 1.0 0.9018372100000001 0.64082848 0.9739887 1.0000\n O O3 1.0 0.59533409 0.30026655 0.07577124 1.0000\n O O4 1.0 0.40466591 0.69973345 0.92422876 1.0000\n O O5 1.0 0.8765250900000002 0.9838700100000003 0.11034297000000001 1.0000\n O O6 1.0 0.12347490999999994 0.016129989999999993 0.88965703 1.0000\n O O7 1.0 0.35996584 0.9208942200000001 0.15280556 1.0000\n O O8 1.0 0.64003416 0.07910578000000004 0.84719444 1.0000\n O O9 1.0 0.56305941 0.6407405800000001 0.20331218 1.0000\n O O10 1.0 0.4369405900000001 0.35925942000000016 0.79668782 1.0000\n O O11 1.0 0.05472768 0.57349558 0.25726245 1.0000\n O O12 1.0 0.94527232 0.42650442000000016 0.74273755 1.0000\n O O13 1.0 0.34301754 0.26318511 0.28294569 1.0000\n O O14 1.0 0.6569824600000002 0.7368148900000002 0.71705431 1.0000\n O O15 1.0 0.81514987 0.2048457800000001 0.35621716 1.0000\n O O16 1.0 0.18485013000000003 0.79515422 0.64378284 1.0000\n O O17 1.0 0.47135757 0.17181994 0.56558345 1.0000\n O O18 1.0 0.014174900000000032 0.9028817000000001 0.39187264 1.0000\n O O19 1.0 0.52864243 0.8281800600000002 0.43441655 1.0000\n O O20 1.0 0.78856034 0.54265823 0.46648743 1.0000\n O O21 1.0 0.21143966000000003 0.45734177000000004 0.53351257 1.0000\n O O22 1.0 0.9858251 0.09711830000000005 0.60812736 1.0000\n No No1 1.0 0.5402061400999999 0.5897218658 0.44945838860000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "121fdabf-e95b-4461-ab3c-9223e18d63e7", "mp_id": "mp-11639", "action_prompt": "Insert a Ho atom in the line between atoms at indices 8 and 11, and the inserted atom must be 2.97 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Ge2S6\n_chemical_formula_sum \"Rb4 Ge2 S6\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Ge2S6Ho\n_chemical_formula_sum \"Rb4 Ge2 S6 Ho1\"\n_cell_length_a 6.94579339\n_cell_length_b 7.60679798\n_cell_length_c 8.73518639\n_cell_angle_alpha 72.50630257999998\n_cell_angle_beta 66.57329911000001\n_cell_angle_gamma 62.83517662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.08221448 0.19978069000000004 0.63578935 1.0000\n Rb Rb2 1.0 0.9177855200000004 0.80021931 0.36421065 1.0000\n Rb Rb3 1.0 0.68981216 0.43408269 0.186295 1.0000\n Rb Rb4 1.0 0.31018784 0.56591731 0.8137050000000003 1.0000\n Ge Ge1 1.0 0.3805604400000001 0.05517990999999999 0.18369921 1.0000\n Ge Ge2 1.0 0.6194395599999999 0.9448200900000002 0.81630079 1.0000\n S S1 1.0 0.6147347299999998 0.17276809 0.5977624500000003 1.0000\n S S2 1.0 0.38526527000000005 0.82723191 0.40223755 1.0000\n S S3 1.0 0.79421735 0.6355646399999999 0.7759996600000003 1.0000\n S S4 1.0 0.7417979700000001 0.0 0.0 1.0000\n S S5 1.0 0.25820203 0.0 0.0 1.0000\n S S6 1.0 0.20578264999999998 0.36443536 0.22400034 1.0000\n Ho Ho1 1.0 0.5906189438 0.54175390912 0.5850078952800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcd14ad6-ff36-458a-b1b2-a428f4577390", "mp_id": "mp-556333", "action_prompt": "Insert a Ba atom in the line between atoms at indices 12 and 20, and the inserted atom must be 2.59 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Zn2Cu6P6O24F2\n_chemical_formula_sum \"K4 Zn2 Cu6 P6 O24 F2\"\n_cell_length_a 14.36556291\n_cell_length_b 4.87981883\n_cell_length_c 7.87006132\n_cell_angle_alpha 89.91131838999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999992 0.44778759 0.36104323 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.7499999999999997 0.5522124100000001 0.63895677 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.7499999999999997 0.03214184 0.95376538 1.0000\n Zn Zn2 1.0 0.24999999999999992 0.96785816 0.04623462 1.0000\n Cu Cu1 1.0 0.63778174 0.06597655 0.35579176 1.0000\n Cu Cu2 1.0 0.86221826 0.06597655 0.35579176 1.0000\n Cu Cu3 1.0 0.13778174 0.9340234500000001 0.64420824 1.0000\n Cu Cu4 1.0 0.36221825999999996 0.9340234500000001 0.64420824 1.0000\n Cu Cu5 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n P P1 1.0 0.06627262 0.99707792 0.29340336 1.0000\n P P2 1.0 0.7499999999999997 0.52795913 0.18080613 1.0000\n P P3 1.0 0.93372738 0.0029220799999999996 0.7065966400000003 1.0000\n P P4 1.0 0.24999999999999992 0.47204087 0.81919387 1.0000\n P P5 1.0 0.56627262 0.0029220799999999996 0.7065966400000003 1.0000\n P P6 1.0 0.4337273799999999 0.99707792 0.29340336 1.0000\n O O1 1.0 0.33804323 0.5626426900000002 0.72374742 1.0000\n O O2 1.0 0.66195677 0.43735731 0.27625258 1.0000\n O O3 1.0 0.52965555 0.057195260000000005 0.21676122 1.0000\n O O4 1.0 0.7499999999999997 0.42165387000000004 0.9969762600000003 1.0000\n O O5 1.0 0.8602022099999996 0.9163834400000002 0.83384825 1.0000\n O O6 1.0 0.5788201299999999 0.83116749 0.5390314800000003 1.0000\n O O7 1.0 0.24999999999999992 0.57834613 0.00302374 1.0000\n O O8 1.0 0.47034445 0.94280474 0.78323878 1.0000\n O O9 1.0 0.9234355899999996 0.3084284200000001 0.66124132 1.0000\n O O10 1.0 0.24999999999999992 0.15335718000000007 0.82457037 1.0000\n O O11 1.0 0.36020220999999986 0.08361656000000002 0.16615175 1.0000\n O O12 1.0 0.16195677 0.5626426900000002 0.72374742 1.0000\n O O13 1.0 0.42117986999999985 0.16883251 0.46096852 1.0000\n O O14 1.0 0.57656441 0.3084284200000001 0.66124132 1.0000\n O O15 1.0 0.029655549999999992 0.94280474 0.78323878 1.0000\n O O16 1.0 0.42343559 0.69157158 0.33875868 1.0000\n O O17 1.0 0.9211798699999997 0.83116749 0.5390314800000003 1.0000\n O O18 1.0 0.6397977899999999 0.9163834400000002 0.83384825 1.0000\n O O19 1.0 0.9703444499999999 0.057195260000000005 0.21676122 1.0000\n O O20 1.0 0.7499999999999997 0.84664282 0.17542963 1.0000\n O O21 1.0 0.07882013 0.16883251 0.46096852 1.0000\n O O22 1.0 0.83804323 0.43735731 0.27625258 1.0000\n O O23 1.0 0.07656441 0.69157158 0.33875868 1.0000\n O O24 1.0 0.13979779 0.08361656000000002 0.16615175 1.0000\n F F1 1.0 0.7499999999999997 0.06056368000000001 0.4929008100000002 1.0000\n F F2 1.0 0.24999999999999992 0.93943632 0.50709919 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Zn2Cu6P6O24F2Ba\n_chemical_formula_sum \"K4 Zn2 Cu6 P6 O24 F2 Ba1\"\n_cell_length_a 14.36556291\n_cell_length_b 4.87981883\n_cell_length_c 7.87006132\n_cell_angle_alpha 89.91131838999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.24999999999999992 0.44778759 0.36104323 1.0000\n K K2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.7499999999999997 0.5522124100000001 0.63895677 1.0000\n K K4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Zn Zn1 1.0 0.7499999999999997 0.03214184 0.95376538 1.0000\n Zn Zn2 1.0 0.24999999999999992 0.96785816 0.04623462 1.0000\n Cu Cu1 1.0 0.63778174 0.06597655 0.35579176 1.0000\n Cu Cu2 1.0 0.86221826 0.06597655 0.35579176 1.0000\n Cu Cu3 1.0 0.13778174 0.9340234500000001 0.64420824 1.0000\n Cu Cu4 1.0 0.36221825999999996 0.9340234500000001 0.64420824 1.0000\n Cu Cu5 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Cu Cu6 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n P P1 1.0 0.06627262 0.99707792 0.29340336 1.0000\n P P2 1.0 0.7499999999999997 0.52795913 0.18080613 1.0000\n P P3 1.0 0.93372738 0.0029220799999999996 0.7065966400000003 1.0000\n P P4 1.0 0.24999999999999992 0.47204087 0.81919387 1.0000\n P P5 1.0 0.56627262 0.0029220799999999996 0.7065966400000003 1.0000\n P P6 1.0 0.4337273799999999 0.99707792 0.29340336 1.0000\n O O1 1.0 0.33804323 0.5626426900000002 0.72374742 1.0000\n O O2 1.0 0.66195677 0.43735731 0.27625258 1.0000\n O O3 1.0 0.52965555 0.057195260000000005 0.21676122 1.0000\n O O4 1.0 0.7499999999999997 0.42165387000000004 0.9969762600000003 1.0000\n O O5 1.0 0.8602022099999996 0.9163834400000002 0.83384825 1.0000\n O O6 1.0 0.5788201299999999 0.83116749 0.5390314800000003 1.0000\n O O7 1.0 0.24999999999999992 0.57834613 0.00302374 1.0000\n O O8 1.0 0.47034445 0.94280474 0.78323878 1.0000\n O O9 1.0 0.9234355899999996 0.3084284200000001 0.66124132 1.0000\n O O10 1.0 0.24999999999999992 0.15335718000000007 0.82457037 1.0000\n O O11 1.0 0.36020220999999986 0.08361656000000002 0.16615175 1.0000\n O O12 1.0 0.16195677 0.5626426900000002 0.72374742 1.0000\n O O13 1.0 0.42117986999999985 0.16883251 0.46096852 1.0000\n O O14 1.0 0.57656441 0.3084284200000001 0.66124132 1.0000\n O O15 1.0 0.029655549999999992 0.94280474 0.78323878 1.0000\n O O16 1.0 0.42343559 0.69157158 0.33875868 1.0000\n O O17 1.0 0.9211798699999997 0.83116749 0.5390314800000003 1.0000\n O O18 1.0 0.6397977899999999 0.9163834400000002 0.83384825 1.0000\n O O19 1.0 0.9703444499999999 0.057195260000000005 0.21676122 1.0000\n O O20 1.0 0.7499999999999997 0.84664282 0.17542963 1.0000\n O O21 1.0 0.07882013 0.16883251 0.46096852 1.0000\n O O22 1.0 0.83804323 0.43735731 0.27625258 1.0000\n O O23 1.0 0.07656441 0.69157158 0.33875868 1.0000\n O O24 1.0 0.13979779 0.08361656000000002 0.16615175 1.0000\n F F1 1.0 0.7499999999999997 0.06056368000000001 0.4929008100000002 1.0000\n F F2 1.0 0.24999999999999992 0.93943632 0.50709919 1.0000\n Ba Ba1 1.0 0.21409177466999996 0.69725535146 0.26895451734000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d79407f7-2e38-40c1-a694-0225e03cdfa5", "mp_id": "mp-1037954", "action_prompt": "Insert a La atom in the line between atoms at indices 23 and 49, and the inserted atom must be 2.88 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg30AlO32\n_chemical_formula_sum \"Cs1 Mg30 Al1 O32\"\n_cell_length_a 8.649622\n_cell_length_b 8.649622\n_cell_length_c 8.662416\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.247135 0.247135 0.0 1.0000\n Mg Mg8 1.0 0.247135 0.752865 0.0 1.0000\n Mg Mg9 1.0 0.752865 0.247135 0.0 1.0000\n Mg Mg10 1.0 0.752865 0.752865 0.0 1.0000\n Mg Mg11 1.0 0.250845 0.250845 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.250845 0.749155 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.749155 0.250845 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.749155 0.749155 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.251 0.250774 1.0000\n Mg Mg16 1.0 0.0 0.749 0.250774 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.24672499999999997 0.25494 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.753275 0.25494 1.0000\n Mg Mg19 1.0 0.0 0.251 0.749226 1.0000\n Mg Mg20 1.0 0.0 0.749 0.749226 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.24672499999999997 0.74506 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.753275 0.74506 1.0000\n Mg Mg23 1.0 0.251 0.0 0.250774 1.0000\n Mg Mg24 1.0 0.24672499999999997 0.4999999999999999 0.25494 1.0000\n Mg Mg25 1.0 0.749 0.0 0.250774 1.0000\n Mg Mg26 1.0 0.753275 0.4999999999999999 0.25494 1.0000\n Mg Mg27 1.0 0.251 0.0 0.749226 1.0000\n Mg Mg28 1.0 0.24672499999999997 0.4999999999999999 0.74506 1.0000\n Mg Mg29 1.0 0.749 0.0 0.749226 1.0000\n Mg Mg30 1.0 0.753275 0.4999999999999999 0.74506 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.236964 1.0000\n O O2 1.0 0.0 0.4999999999999999 0.2551509999999999 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.2551509999999999 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.285017 1.0000\n O O5 1.0 0.0 0.0 0.763036 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.7448489999999998 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.7448489999999998 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.714983 1.0000\n O O9 1.0 0.250025 0.250025 0.248934 1.0000\n O O10 1.0 0.250025 0.749975 0.248934 1.0000\n O O11 1.0 0.749975 0.250025 0.248934 1.0000\n O O12 1.0 0.749975 0.749975 0.248934 1.0000\n O O13 1.0 0.250025 0.250025 0.751066 1.0000\n O O14 1.0 0.250025 0.749975 0.751066 1.0000\n O O15 1.0 0.749975 0.250025 0.751066 1.0000\n O O16 1.0 0.749975 0.749975 0.751066 1.0000\n O O17 1.0 0.0 0.227258 0.0 1.0000\n O O18 1.0 0.0 0.772742 0.0 1.0000\n O O19 1.0 0.4999999999999999 0.213791 0.0 1.0000\n O O20 1.0 0.4999999999999999 0.786209 0.0 1.0000\n O O21 1.0 0.0 0.24530900000000003 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.754691 0.4999999999999999 1.0000\n O O23 1.0 0.4999999999999999 0.242093 0.4999999999999999 1.0000\n O O24 1.0 0.4999999999999999 0.757907 0.4999999999999999 1.0000\n O O25 1.0 0.227258 0.0 0.0 1.0000\n O O26 1.0 0.213791 0.4999999999999999 0.0 1.0000\n O O27 1.0 0.772742 0.0 0.0 1.0000\n O O28 1.0 0.786209 0.4999999999999999 0.0 1.0000\n O O29 1.0 0.24530900000000003 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.242093 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.754691 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.757907 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg30AlO32La\n_chemical_formula_sum \"Cs1 Mg30 Al1 O32 La1\"\n_cell_length_a 8.649622\n_cell_length_b 8.649622\n_cell_length_c 8.662416\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.247135 0.247135 0.0 1.0000\n Mg Mg8 1.0 0.247135 0.752865 0.0 1.0000\n Mg Mg9 1.0 0.752865 0.247135 0.0 1.0000\n Mg Mg10 1.0 0.752865 0.752865 0.0 1.0000\n Mg Mg11 1.0 0.250845 0.250845 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.250845 0.749155 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.749155 0.250845 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.749155 0.749155 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.251 0.250774 1.0000\n Mg Mg16 1.0 0.0 0.749 0.250774 1.0000\n Mg Mg17 1.0 0.4999999999999999 0.24672499999999997 0.25494 1.0000\n Mg Mg18 1.0 0.4999999999999999 0.753275 0.25494 1.0000\n Mg Mg19 1.0 0.0 0.251 0.749226 1.0000\n Mg Mg20 1.0 0.0 0.749 0.749226 1.0000\n Mg Mg21 1.0 0.4999999999999999 0.24672499999999997 0.74506 1.0000\n Mg Mg22 1.0 0.4999999999999999 0.753275 0.74506 1.0000\n Mg Mg23 1.0 0.251 0.0 0.250774 1.0000\n Mg Mg24 1.0 0.24672499999999997 0.4999999999999999 0.25494 1.0000\n Mg Mg25 1.0 0.749 0.0 0.250774 1.0000\n Mg Mg26 1.0 0.753275 0.4999999999999999 0.25494 1.0000\n Mg Mg27 1.0 0.251 0.0 0.749226 1.0000\n Mg Mg28 1.0 0.24672499999999997 0.4999999999999999 0.74506 1.0000\n Mg Mg29 1.0 0.749 0.0 0.749226 1.0000\n Mg Mg30 1.0 0.753275 0.4999999999999999 0.74506 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.236964 1.0000\n O O2 1.0 0.0 0.4999999999999999 0.2551509999999999 1.0000\n O O3 1.0 0.4999999999999999 0.0 0.2551509999999999 1.0000\n O O4 1.0 0.4999999999999999 0.4999999999999999 0.285017 1.0000\n O O5 1.0 0.0 0.0 0.763036 1.0000\n O O6 1.0 0.0 0.4999999999999999 0.7448489999999998 1.0000\n O O7 1.0 0.4999999999999999 0.0 0.7448489999999998 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.714983 1.0000\n O O9 1.0 0.250025 0.250025 0.248934 1.0000\n O O10 1.0 0.250025 0.749975 0.248934 1.0000\n O O11 1.0 0.749975 0.250025 0.248934 1.0000\n O O12 1.0 0.749975 0.749975 0.248934 1.0000\n O O13 1.0 0.250025 0.250025 0.751066 1.0000\n O O14 1.0 0.250025 0.749975 0.751066 1.0000\n O O15 1.0 0.749975 0.250025 0.751066 1.0000\n O O16 1.0 0.749975 0.749975 0.751066 1.0000\n O O17 1.0 0.0 0.227258 0.0 1.0000\n O O18 1.0 0.0 0.772742 0.0 1.0000\n O O19 1.0 0.4999999999999999 0.213791 0.0 1.0000\n O O20 1.0 0.4999999999999999 0.786209 0.0 1.0000\n O O21 1.0 0.0 0.24530900000000003 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.754691 0.4999999999999999 1.0000\n O O23 1.0 0.4999999999999999 0.242093 0.4999999999999999 1.0000\n O O24 1.0 0.4999999999999999 0.757907 0.4999999999999999 1.0000\n O O25 1.0 0.227258 0.0 0.0 1.0000\n O O26 1.0 0.213791 0.4999999999999999 0.0 1.0000\n O O27 1.0 0.772742 0.0 0.0 1.0000\n O O28 1.0 0.786209 0.4999999999999999 0.0 1.0000\n O O29 1.0 0.24530900000000003 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.242093 0.4999999999999999 0.4999999999999999 1.0000\n O O31 1.0 0.754691 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.757907 0.4999999999999999 0.4999999999999999 1.0000\n La La1 1.0 0.152608 0.30291486400000006 0.152470592 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90cb0b92-0711-45b1-b6b9-dc623c12d6bf", "mp_id": "mp-1176288", "action_prompt": "Insert a Tb atom in the line between atoms at indices 4 and 27, and the inserted atom must be 0.50 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 11.335053\n_cell_length_b 5.183895\n_cell_length_c 5.21193958\n_cell_angle_alpha 67.51091001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12474100000000003 0.4999999999999999 0.0 1.0000\n Li Li2 1.0 0.24716200000000002 0.4999999999999999 0.49999999999999994 1.0000\n Li Li3 1.0 0.375168 0.4999999999999999 0.0 1.0000\n Li Li4 1.0 0.503448 0.4999999999999999 0.49999999999999994 1.0000\n Li Li5 1.0 0.625398 0.4999999999999999 0.0 1.0000\n Li Li6 1.0 0.7529720000000002 0.4999999999999999 0.49999999999999994 1.0000\n Li Li7 1.0 0.873041 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.9962860000000001 0.4999999999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.8745 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9993120000000001 0.0 0.0 1.0000\n Mn Mn2 1.0 0.375079 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.12344900000000002 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.249567 0.0 0.0 1.0000\n Co Co3 1.0 0.502181 0.0 0.0 1.0000\n Co Co4 1.0 0.6279600000000001 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.7498970000000001 0.0 0.0 1.0000\n O O1 1.0 0.12435900000000003 0.23293900000000003 0.771022 1.0000\n O O2 1.0 0.24842200000000003 0.22885 0.268711 1.0000\n O O3 1.0 0.375685 0.230228 0.780595 1.0000\n O O4 1.0 0.50269 0.22874999999999995 0.270734 1.0000\n O O5 1.0 0.627108 0.23069399999999995 0.7774410000000002 1.0000\n O O6 1.0 0.742791 0.20511699999999997 0.239737 1.0000\n O O7 1.0 0.8734280000000001 0.23684599999999992 0.7823130000000003 1.0000\n O O8 1.0 0.005437 0.21121199999999998 0.24314700000000006 1.0000\n O O9 1.0 0.12435900000000003 0.767061 0.228978 1.0000\n O O10 1.0 0.24842200000000003 0.77115 0.7312890000000001 1.0000\n O O11 1.0 0.375685 0.7697719999999998 0.21940500000000002 1.0000\n O O12 1.0 0.50269 0.7712500000000001 0.729266 1.0000\n O O13 1.0 0.627108 0.769306 0.22255900000000003 1.0000\n O O14 1.0 0.742791 0.7948829999999999 0.7602630000000001 1.0000\n O O15 1.0 0.8734280000000001 0.7631540000000001 0.217687 1.0000\n O O16 1.0 0.005437 0.788788 0.7568530000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Tb\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Tb1\"\n_cell_length_a 11.335053\n_cell_length_b 5.183895\n_cell_length_c 5.21193958\n_cell_angle_alpha 67.51091001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.12474100000000003 0.4999999999999999 0.0 1.0000\n Li Li2 1.0 0.24716200000000002 0.4999999999999999 0.49999999999999994 1.0000\n Li Li3 1.0 0.375168 0.4999999999999999 0.0 1.0000\n Li Li4 1.0 0.503448 0.4999999999999999 0.49999999999999994 1.0000\n Li Li5 1.0 0.625398 0.4999999999999999 0.0 1.0000\n Li Li6 1.0 0.7529720000000002 0.4999999999999999 0.49999999999999994 1.0000\n Li Li7 1.0 0.873041 0.4999999999999999 0.0 1.0000\n Li Li8 1.0 0.9962860000000001 0.4999999999999999 0.49999999999999994 1.0000\n Li Li9 1.0 0.8745 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.9993120000000001 0.0 0.0 1.0000\n Mn Mn2 1.0 0.375079 0.0 0.49999999999999994 1.0000\n Co Co1 1.0 0.12344900000000002 0.0 0.49999999999999994 1.0000\n Co Co2 1.0 0.249567 0.0 0.0 1.0000\n Co Co3 1.0 0.502181 0.0 0.0 1.0000\n Co Co4 1.0 0.6279600000000001 0.0 0.49999999999999994 1.0000\n Co Co5 1.0 0.7498970000000001 0.0 0.0 1.0000\n O O1 1.0 0.12435900000000003 0.23293900000000003 0.771022 1.0000\n O O2 1.0 0.24842200000000003 0.22885 0.268711 1.0000\n O O3 1.0 0.375685 0.230228 0.780595 1.0000\n O O4 1.0 0.50269 0.22874999999999995 0.270734 1.0000\n O O5 1.0 0.627108 0.23069399999999995 0.7774410000000002 1.0000\n O O6 1.0 0.742791 0.20511699999999997 0.239737 1.0000\n O O7 1.0 0.8734280000000001 0.23684599999999992 0.7823130000000003 1.0000\n O O8 1.0 0.005437 0.21121199999999998 0.24314700000000006 1.0000\n O O9 1.0 0.12435900000000003 0.767061 0.228978 1.0000\n O O10 1.0 0.24842200000000003 0.77115 0.7312890000000001 1.0000\n O O11 1.0 0.375685 0.7697719999999998 0.21940500000000002 1.0000\n O O12 1.0 0.50269 0.7712500000000001 0.729266 1.0000\n O O13 1.0 0.627108 0.769306 0.22255900000000003 1.0000\n O O14 1.0 0.742791 0.7948829999999999 0.7602630000000001 1.0000\n O O15 1.0 0.8734280000000001 0.7631540000000001 0.217687 1.0000\n O O16 1.0 0.005437 0.788788 0.7568530000000002 1.0000\n Tb Tb1 1.0 0.6125136600000001 0.5284812499999999 0.07657293 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5b98c76f-2294-4fd1-ba19-f4a21c58768a", "mp_id": "mp-1208067", "action_prompt": "Insert a Sb atom in the line between atoms at indices 17 and 6, and the inserted atom must be 0.79 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4\n_chemical_formula_sum \"Tm16 Cd4 Pd4\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm16Cd4Pd4Sb\n_chemical_formula_sum \"Tm16 Cd4 Pd4 Sb1\"\n_cell_length_a 9.49881182\n_cell_length_b 9.49868892\n_cell_length_c 9.49875746\n_cell_angle_alpha 59.99933265\n_cell_angle_beta 59.99960467\n_cell_angle_gamma 59.99946519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.3547088500000001 0.35471271 0.35471117000000013 1.0000\n Tm Tm2 1.0 0.35470854999999996 0.35471382999999984 0.9358694600000004 1.0000\n Tm Tm3 1.0 0.35470848999999993 0.9358712 0.35471207000000016 1.0000\n Tm Tm4 1.0 0.93586724 0.35471318 0.35471288 1.0000\n Tm Tm5 1.0 0.8108540199999997 0.18914088999999998 0.1891387800000001 1.0000\n Tm Tm6 1.0 0.18914252999999973 0.8108578799999999 0.8108585700000003 1.0000\n Tm Tm7 1.0 0.18913937999999994 0.8108499 0.18914021 1.0000\n Tm Tm8 1.0 0.8108640700000002 0.18914331 0.81085231 1.0000\n Tm Tm9 1.0 0.18913953999999997 0.18914166999999998 0.8108489700000001 1.0000\n Tm Tm10 1.0 0.8108644699999998 0.81085388 0.18914131 1.0000\n Tm Tm11 1.0 0.9348890800000003 0.56511036 0.56510878 1.0000\n Tm Tm12 1.0 0.5651197800000001 0.9348803100000002 0.93487982 1.0000\n Tm Tm13 1.0 0.5651118700000001 0.93488482 0.56511357 1.0000\n Tm Tm14 1.0 0.9348854899999998 0.56511782 0.9348822400000003 1.0000\n Tm Tm15 1.0 0.5651113599999998 0.5651143500000001 0.93488457 1.0000\n Tm Tm16 1.0 0.93488583 0.93488246 0.5651161900000004 1.0000\n Cd Cd1 1.0 0.5822436199999999 0.5822470099999999 0.5822442600000003 1.0000\n Cd Cd2 1.0 0.5822588399999999 0.582253 0.25325455 1.0000\n Cd Cd3 1.0 0.5822424399999999 0.25325435000000013 0.5822693500000004 1.0000\n Cd Cd4 1.0 0.2532606099999998 0.58224686 0.5822551600000003 1.0000\n Pd Pd1 1.0 0.14496152 0.14496867 0.14496902 1.0000\n Pd Pd2 1.0 0.14496719000000002 0.14497369 0.56509379 1.0000\n Pd Pd3 1.0 0.1449666300000001 0.5650946899999998 0.14497295000000007 1.0000\n Pd Pd4 1.0 0.56509661 0.14497215 0.14496704 1.0000\n Sb Sb1 1.0 0.4922344836600001 0.6346016901 0.23857236614000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b2b28b7-2ecf-4712-9da3-8b52a5ed39fb", "mp_id": "mp-1205145", "action_prompt": "Insert a Pb atom in the line between atoms at indices 7 and 79, and the inserted atom must be 2.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ti4Si16H8O52Pb\n_chemical_formula_sum \"Na8 Ti4 Si16 H8 O52 Pb1\"\n_cell_length_a 7.446428\n_cell_length_b 8.787016\n_cell_length_c 16.530264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.620427 0.30756 0.602535 1.0000\n Na Na2 1.0 0.879573 0.19244000000000008 0.10253500000000004 1.0000\n Na Na3 1.0 0.879573 0.8075600000000003 0.397465 1.0000\n Na Na4 1.0 0.620427 0.69244 0.897465 1.0000\n Na Na5 1.0 0.3795729999999999 0.69244 0.397465 1.0000\n Na Na6 1.0 0.12042699999999996 0.8075600000000003 0.897465 1.0000\n Na Na7 1.0 0.12042699999999996 0.19244000000000008 0.602535 1.0000\n Na Na8 1.0 0.3795729999999999 0.30756 0.10253500000000004 1.0000\n Ti Ti1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti3 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Ti Ti4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.122538 0.840311 0.580448 1.0000\n Si Si2 1.0 0.37746199999999985 0.6596890000000002 0.08044800000000002 1.0000\n Si Si3 1.0 0.37746199999999985 0.34031100000000003 0.419552 1.0000\n Si Si4 1.0 0.122538 0.159689 0.919552 1.0000\n Si Si5 1.0 0.877462 0.159689 0.419552 1.0000\n Si Si6 1.0 0.622538 0.34031100000000003 0.919552 1.0000\n Si Si7 1.0 0.622538 0.6596890000000002 0.580448 1.0000\n Si Si8 1.0 0.877462 0.840311 0.08044800000000002 1.0000\n Si Si9 1.0 0.25844 0.55983 0.657201 1.0000\n Si Si10 1.0 0.24156 0.94017 0.157201 1.0000\n Si Si11 1.0 0.24156 0.05983000000000001 0.342799 1.0000\n Si Si12 1.0 0.25844 0.44017 0.842799 1.0000\n Si Si13 1.0 0.74156 0.44017 0.342799 1.0000\n Si Si14 1.0 0.7584399999999997 0.05983000000000001 0.842799 1.0000\n Si Si15 1.0 0.7584399999999997 0.94017 0.657201 1.0000\n Si Si16 1.0 0.74156 0.55983 0.157201 1.0000\n H H1 1.0 0.8439279999999999 0.318121 0.744627 1.0000\n H H2 1.0 0.656072 0.18187900000000007 0.244627 1.0000\n H H3 1.0 0.656072 0.818121 0.255373 1.0000\n H H4 1.0 0.8439279999999999 0.681879 0.755373 1.0000\n H H5 1.0 0.156072 0.681879 0.255373 1.0000\n H H6 1.0 0.343928 0.818121 0.755373 1.0000\n H H7 1.0 0.343928 0.18187900000000007 0.744627 1.0000\n H H8 1.0 0.156072 0.318121 0.244627 1.0000\n O O1 1.0 0.2001 0.741154 0.6592770000000003 1.0000\n O O2 1.0 0.2999 0.7588460000000004 0.15927700000000009 1.0000\n O O3 1.0 0.2999 0.24115400000000003 0.3407230000000001 1.0000\n O O4 1.0 0.2001 0.258846 0.840723 1.0000\n O O5 1.0 0.7999 0.258846 0.3407230000000001 1.0000\n O O6 1.0 0.7000999999999998 0.24115400000000003 0.840723 1.0000\n O O7 1.0 0.7000999999999998 0.7588460000000004 0.6592770000000003 1.0000\n O O8 1.0 0.7999 0.741154 0.15927700000000009 1.0000\n O O9 1.0 0.269526 0.964113 0.5511950000000003 1.0000\n O O10 1.0 0.23047399999999996 0.535887 0.051195 1.0000\n O O11 1.0 0.23047399999999996 0.46411300000000005 0.44880500000000006 1.0000\n O O12 1.0 0.269526 0.035887 0.948805 1.0000\n O O13 1.0 0.730474 0.035887 0.44880500000000006 1.0000\n O O14 1.0 0.769526 0.46411300000000005 0.948805 1.0000\n O O15 1.0 0.769526 0.535887 0.5511950000000003 1.0000\n O O16 1.0 0.730474 0.964113 0.051195 1.0000\n O O17 1.0 0.058341 0.720699 0.5110850000000003 1.0000\n O O18 1.0 0.441659 0.7793010000000002 0.011085 1.0000\n O O19 1.0 0.441659 0.220699 0.488915 1.0000\n O O20 1.0 0.058341 0.279301 0.988915 1.0000\n O O21 1.0 0.9416589999999998 0.279301 0.488915 1.0000\n O O22 1.0 0.558341 0.220699 0.988915 1.0000\n O O23 1.0 0.558341 0.7793010000000002 0.5110850000000003 1.0000\n O O24 1.0 0.9416589999999998 0.720699 0.011085 1.0000\n O O25 1.0 0.9589729999999996 0.949589 0.616153 1.0000\n O O26 1.0 0.541027 0.550411 0.11615300000000003 1.0000\n O O27 1.0 0.541027 0.44958900000000007 0.38384700000000016 1.0000\n O O28 1.0 0.9589729999999996 0.050411 0.8838470000000002 1.0000\n O O29 1.0 0.041027 0.050411 0.38384700000000016 1.0000\n O O30 1.0 0.458973 0.44958900000000007 0.8838470000000002 1.0000\n O O31 1.0 0.458973 0.550411 0.616153 1.0000\n O O32 1.0 0.041027 0.949589 0.11615300000000003 1.0000\n O O33 1.0 0.115026 0.45890300000000006 0.6065220000000003 1.0000\n O O34 1.0 0.384974 0.041097 0.106522 1.0000\n O O35 1.0 0.384974 0.958903 0.393478 1.0000\n O O36 1.0 0.115026 0.541097 0.893478 1.0000\n O O37 1.0 0.884974 0.541097 0.393478 1.0000\n O O38 1.0 0.615026 0.958903 0.893478 1.0000\n O O39 1.0 0.615026 0.041097 0.6065220000000003 1.0000\n O O40 1.0 0.884974 0.45890300000000006 0.106522 1.0000\n O O41 1.0 0.272995 0.49999999999999994 0.75 1.0000\n O O42 1.0 0.22700499999999996 0.0 0.25 1.0000\n O O43 1.0 0.727005 0.49999999999999994 0.25 1.0000\n O O44 1.0 0.772995 0.0 0.75 1.0000\n O O45 1.0 0.874946 0.287734 0.688697 1.0000\n O O46 1.0 0.6250539999999998 0.2122660000000001 0.188697 1.0000\n O O47 1.0 0.6250539999999998 0.787734 0.311303 1.0000\n O O48 1.0 0.874946 0.712266 0.811303 1.0000\n O O49 1.0 0.125054 0.712266 0.311303 1.0000\n O O50 1.0 0.374946 0.787734 0.811303 1.0000\n O O51 1.0 0.374946 0.2122660000000001 0.688697 1.0000\n O O52 1.0 0.125054 0.287734 0.188697 1.0000\n Pb Pb1 1.0 0.45589686799999996 0.24789336 0.22814321 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3eb25b21-ecee-4aee-b00b-4d19366902ee", "mp_id": "mp-1033461", "action_prompt": "Insert a Yb atom in the line between atoms at indices 11 and 14, and the inserted atom must be 4.57 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg6CrO8\n_chemical_formula_sum \"Ba1 Mg6 Cr1 O8\"\n_cell_length_a 8.75022402\n_cell_length_b 4.70931995\n_cell_length_c 4.70931995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26415967 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73584033 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26415967 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73584033 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.28292764 0.0 0.0 1.0000\n O O2 1.0 0.71707236 0.0 0.0 1.0000\n O O3 1.0 0.2526042 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.7473958 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg6CrO8Yb\n_chemical_formula_sum \"Ba1 Mg6 Cr1 O8 Yb1\"\n_cell_length_a 8.75022402\n_cell_length_b 4.70931995\n_cell_length_c 4.70931995\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26415967 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73584033 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26415967 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73584033 0.49999999999999994 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.28292764 0.0 0.0 1.0000\n O O2 1.0 0.71707236 0.0 0.0 1.0000\n O O3 1.0 0.2526042 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.7473958 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Yb Yb1 1.0 0.25635675939999997 0.49999999999999994 0.17149999999999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "218046ce-bd93-440a-9445-ab7e67153eca", "mp_id": "mp-1103256", "action_prompt": "Insert a Sg atom in the line between atoms at indices 10 and 6, and the inserted atom must be 1.02 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe4Sb4Se4\n_chemical_formula_sum \"Fe4 Sb4 Se4\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe4Sb4Se4Sg\n_chemical_formula_sum \"Fe4 Sb4 Se4 Sg1\"\n_cell_length_a 6.09302977\n_cell_length_b 6.201098\n_cell_length_c 6.20939352\n_cell_angle_alpha 113.35185831\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.50858541 0.70958102 0.20219060000000003 1.0000\n Fe Fe2 1.0 0.00858541 0.29041898 0.2978094 1.0000\n Fe Fe3 1.0 0.4914145899999999 0.29041898 0.7978094 1.0000\n Fe Fe4 1.0 0.99141459 0.70958102 0.7021906 1.0000\n Sb Sb1 1.0 0.13790132 0.8568301299999999 0.12502356 1.0000\n Sb Sb2 1.0 0.63790132 0.14316986999999998 0.37497643999999997 1.0000\n Sb Sb3 1.0 0.8620986799999999 0.1431698700000001 0.87497644 1.0000\n Sb Sb4 1.0 0.36209868 0.8568301299999999 0.62502356 1.0000\n Se Se1 1.0 0.86170606 0.6462362299999997 0.32806326 1.0000\n Se Se2 1.0 0.36170605999999994 0.35376377 0.17193674 1.0000\n Se Se3 1.0 0.13829394 0.35376377 0.67193674 1.0000\n Se Se4 1.0 0.63829394 0.6462362299999997 0.82806326 1.0000\n Sg Sg1 1.0 0.28884532592 0.3099602388 0.7141689976000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3db0757c-bbfa-47ec-ba2d-ea895fd3a0f1", "mp_id": "mp-1198143", "action_prompt": "Insert a Pt atom in the line between atoms at indices 26 and 37, and the inserted atom must be 1.05 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4B8H40O4\n_chemical_formula_sum \"Ca4 B8 H40 O4\"\n_cell_length_a 6.01929\n_cell_length_b 8.052479\n_cell_length_c 11.659561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.350624 0.585343 1.0000\n Ca Ca2 1.0 0.25 0.850624 0.9146570000000003 1.0000\n Ca Ca3 1.0 0.75 0.649376 0.414657 1.0000\n Ca Ca4 1.0 0.75 0.149376 0.08534300000000002 1.0000\n B B1 1.0 0.25 0.08156 0.731589 1.0000\n B B2 1.0 0.25 0.58156 0.7684110000000002 1.0000\n B B3 1.0 0.75 0.91844 0.268411 1.0000\n B B4 1.0 0.75 0.41844 0.23158900000000004 1.0000\n B B5 1.0 0.25 0.12263 0.074665 1.0000\n B B6 1.0 0.25 0.62263 0.4253350000000001 1.0000\n B B7 1.0 0.75 0.87737 0.925335 1.0000\n B B8 1.0 0.75 0.37737000000000015 0.574665 1.0000\n H H1 1.0 0.379089 0.12161 0.3776950000000001 1.0000\n H H2 1.0 0.12091099999999999 0.62161 0.12230500000000001 1.0000\n H H3 1.0 0.879089 0.87839 0.622305 1.0000\n H H4 1.0 0.6209109999999999 0.37839 0.877695 1.0000\n H H5 1.0 0.6209109999999999 0.87839 0.622305 1.0000\n H H6 1.0 0.879089 0.37839 0.877695 1.0000\n H H7 1.0 0.12091099999999999 0.12161 0.3776950000000001 1.0000\n H H8 1.0 0.379089 0.62161 0.12230500000000001 1.0000\n H H9 1.0 0.41951399999999994 0.138543 0.688229 1.0000\n H H10 1.0 0.080486 0.638543 0.8117710000000001 1.0000\n H H11 1.0 0.919514 0.8614570000000004 0.3117710000000001 1.0000\n H H12 1.0 0.580486 0.361457 0.188229 1.0000\n H H13 1.0 0.580486 0.8614570000000004 0.3117710000000001 1.0000\n H H14 1.0 0.919514 0.361457 0.188229 1.0000\n H H15 1.0 0.080486 0.138543 0.688229 1.0000\n H H16 1.0 0.41951399999999994 0.638543 0.8117710000000001 1.0000\n H H17 1.0 0.25 0.119866 0.8330410000000001 1.0000\n H H18 1.0 0.25 0.619866 0.666959 1.0000\n H H19 1.0 0.75 0.880134 0.16695900000000002 1.0000\n H H20 1.0 0.75 0.380134 0.333041 1.0000\n H H21 1.0 0.25 0.930675 0.7158490000000001 1.0000\n H H22 1.0 0.25 0.430675 0.784151 1.0000\n H H23 1.0 0.75 0.069325 0.28415100000000004 1.0000\n H H24 1.0 0.75 0.569325 0.215849 1.0000\n H H25 1.0 0.406446 0.160682 0.012444 1.0000\n H H26 1.0 0.093554 0.660682 0.4875560000000001 1.0000\n H H27 1.0 0.906446 0.839318 0.987556 1.0000\n H H28 1.0 0.593554 0.339318 0.512444 1.0000\n H H29 1.0 0.593554 0.839318 0.987556 1.0000\n H H30 1.0 0.906446 0.339318 0.512444 1.0000\n H H31 1.0 0.093554 0.160682 0.012444 1.0000\n H H32 1.0 0.406446 0.660682 0.4875560000000001 1.0000\n H H33 1.0 0.25 0.97363 0.095247 1.0000\n H H34 1.0 0.25 0.47363000000000016 0.40475300000000003 1.0000\n H H35 1.0 0.75 0.02637 0.904753 1.0000\n H H36 1.0 0.75 0.52637 0.5952470000000001 1.0000\n H H37 1.0 0.25 0.199236 0.164138 1.0000\n H H38 1.0 0.25 0.699236 0.335862 1.0000\n H H39 1.0 0.75 0.8007640000000004 0.8358620000000001 1.0000\n H H40 1.0 0.75 0.300764 0.6641380000000001 1.0000\n O O1 1.0 0.25 0.149558 0.4249100000000001 1.0000\n O O2 1.0 0.25 0.649558 0.07509 1.0000\n O O3 1.0 0.75 0.850442 0.57509 1.0000\n O O4 1.0 0.75 0.350442 0.92491 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4B8H40O4Pt\n_chemical_formula_sum \"Ca4 B8 H40 O4 Pt1\"\n_cell_length_a 6.01929\n_cell_length_b 8.052479\n_cell_length_c 11.659561\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.25 0.350624 0.585343 1.0000\n Ca Ca2 1.0 0.25 0.850624 0.9146570000000003 1.0000\n Ca Ca3 1.0 0.75 0.649376 0.414657 1.0000\n Ca Ca4 1.0 0.75 0.149376 0.08534300000000002 1.0000\n B B1 1.0 0.25 0.08156 0.731589 1.0000\n B B2 1.0 0.25 0.58156 0.7684110000000002 1.0000\n B B3 1.0 0.75 0.91844 0.268411 1.0000\n B B4 1.0 0.75 0.41844 0.23158900000000004 1.0000\n B B5 1.0 0.25 0.12263 0.074665 1.0000\n B B6 1.0 0.25 0.62263 0.4253350000000001 1.0000\n B B7 1.0 0.75 0.87737 0.925335 1.0000\n B B8 1.0 0.75 0.37737000000000015 0.574665 1.0000\n H H1 1.0 0.379089 0.12161 0.3776950000000001 1.0000\n H H2 1.0 0.12091099999999999 0.62161 0.12230500000000001 1.0000\n H H3 1.0 0.879089 0.87839 0.622305 1.0000\n H H4 1.0 0.6209109999999999 0.37839 0.877695 1.0000\n H H5 1.0 0.6209109999999999 0.87839 0.622305 1.0000\n H H6 1.0 0.879089 0.37839 0.877695 1.0000\n H H7 1.0 0.12091099999999999 0.12161 0.3776950000000001 1.0000\n H H8 1.0 0.379089 0.62161 0.12230500000000001 1.0000\n H H9 1.0 0.41951399999999994 0.138543 0.688229 1.0000\n H H10 1.0 0.080486 0.638543 0.8117710000000001 1.0000\n H H11 1.0 0.919514 0.8614570000000004 0.3117710000000001 1.0000\n H H12 1.0 0.580486 0.361457 0.188229 1.0000\n H H13 1.0 0.580486 0.8614570000000004 0.3117710000000001 1.0000\n H H14 1.0 0.919514 0.361457 0.188229 1.0000\n H H15 1.0 0.080486 0.138543 0.688229 1.0000\n H H16 1.0 0.41951399999999994 0.638543 0.8117710000000001 1.0000\n H H17 1.0 0.25 0.119866 0.8330410000000001 1.0000\n H H18 1.0 0.25 0.619866 0.666959 1.0000\n H H19 1.0 0.75 0.880134 0.16695900000000002 1.0000\n H H20 1.0 0.75 0.380134 0.333041 1.0000\n H H21 1.0 0.25 0.930675 0.7158490000000001 1.0000\n H H22 1.0 0.25 0.430675 0.784151 1.0000\n H H23 1.0 0.75 0.069325 0.28415100000000004 1.0000\n H H24 1.0 0.75 0.569325 0.215849 1.0000\n H H25 1.0 0.406446 0.160682 0.012444 1.0000\n H H26 1.0 0.093554 0.660682 0.4875560000000001 1.0000\n H H27 1.0 0.906446 0.839318 0.987556 1.0000\n H H28 1.0 0.593554 0.339318 0.512444 1.0000\n H H29 1.0 0.593554 0.839318 0.987556 1.0000\n H H30 1.0 0.906446 0.339318 0.512444 1.0000\n H H31 1.0 0.093554 0.160682 0.012444 1.0000\n H H32 1.0 0.406446 0.660682 0.4875560000000001 1.0000\n H H33 1.0 0.25 0.97363 0.095247 1.0000\n H H34 1.0 0.25 0.47363000000000016 0.40475300000000003 1.0000\n H H35 1.0 0.75 0.02637 0.904753 1.0000\n H H36 1.0 0.75 0.52637 0.5952470000000001 1.0000\n H H37 1.0 0.25 0.199236 0.164138 1.0000\n H H38 1.0 0.25 0.699236 0.335862 1.0000\n H H39 1.0 0.75 0.8007640000000004 0.8358620000000001 1.0000\n H H40 1.0 0.75 0.300764 0.6641380000000001 1.0000\n O O1 1.0 0.25 0.149558 0.4249100000000001 1.0000\n O O2 1.0 0.25 0.649558 0.07509 1.0000\n O O3 1.0 0.75 0.850442 0.57509 1.0000\n O O4 1.0 0.75 0.350442 0.92491 1.0000\n Pt Pt1 1.0 0.08334789199999999 0.252891441 0.6442816130000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fdbb355-cd78-4170-bb5a-cf51ea209a8f", "mp_id": "mp-758053", "action_prompt": "Insert a Es atom in the line between atoms at indices 7 and 0, and the inserted atom must be 3.49 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Cr2O8\n_chemical_formula_sum \"Nb2 Cr2 O8\"\n_cell_length_a 5.57055069\n_cell_length_b 5.57054898\n_cell_length_c 5.570557780000001\n_cell_angle_alpha 72.86725807\n_cell_angle_beta 107.13264135\n_cell_angle_gamma 65.74309285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.2630889699999998 0.23691218000000003 0.499998 1.0000\n Nb Nb2 1.0 0.013091419999999977 0.98690826 0.9999988400000002 1.0000\n Cr Cr1 1.0 0.7516644999999993 0.7483340200000002 0.50000024 1.0000\n Cr Cr2 1.0 0.5016684399999998 0.49833254 3e-07 1.0000\n O O1 1.0 0.55120975 0.25422236 0.8054322 1.0000\n O O2 1.0 0.04653326000000005 0.7531543399999999 0.7996878 1.0000\n O O3 1.0 0.99577536 0.30965692 0.6945684000000001 1.0000\n O O4 1.0 0.49684426999999964 0.8028429399999998 0.70031258 1.0000\n O O5 1.0 0.9957758699999998 0.69879179 0.30543276 1.0000\n O O6 1.0 0.4968438899999998 0.20346826000000004 0.2996877 1.0000\n O O7 1.0 0.44715998 0.75315353 0.20031337 1.0000\n O O8 1.0 0.94034429 0.25422286000000005 0.19456779000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Cr2O8Es\n_chemical_formula_sum \"Nb2 Cr2 O8 Es1\"\n_cell_length_a 5.57055069\n_cell_length_b 5.57054898\n_cell_length_c 5.570557780000001\n_cell_angle_alpha 72.86725807\n_cell_angle_beta 107.13264135\n_cell_angle_gamma 65.74309285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.2630889699999998 0.23691218000000003 0.499998 1.0000\n Nb Nb2 1.0 0.013091419999999977 0.98690826 0.9999988400000002 1.0000\n Cr Cr1 1.0 0.7516644999999993 0.7483340200000002 0.50000024 1.0000\n Cr Cr2 1.0 0.5016684399999998 0.49833254 3e-07 1.0000\n O O1 1.0 0.55120975 0.25422236 0.8054322 1.0000\n O O2 1.0 0.04653326000000005 0.7531543399999999 0.7996878 1.0000\n O O3 1.0 0.99577536 0.30965692 0.6945684000000001 1.0000\n O O4 1.0 0.49684426999999964 0.8028429399999998 0.70031258 1.0000\n O O5 1.0 0.9957758699999998 0.69879179 0.30543276 1.0000\n O O6 1.0 0.4968438899999998 0.20346826000000004 0.2996877 1.0000\n O O7 1.0 0.44715998 0.75315353 0.20031337 1.0000\n O O8 1.0 0.94034429 0.25422286000000005 0.19456779000000002 1.0000\n Es Es1 1.0 0.3014248391999998 0.32972482464 0.53284959112 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "25b5805d-0c74-4439-ab4b-ac4dd9258df9", "mp_id": "mp-1221055", "action_prompt": "Insert a Ge atom in the line between atoms at indices 46 and 29, and the inserted atom must be 0.92 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaMg2Al6VSi6B3H3O31Ge\n_chemical_formula_sum \"Na1 Mg2 Al6 V1 Si6 B3 H3 O31 Ge1\"\n_cell_length_a 9.6145201\n_cell_length_b 9.6145201\n_cell_length_c 7.22996037\n_cell_angle_alpha 75.4273574\n_cell_angle_beta 75.4273574\n_cell_angle_gamma 113.85546800999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.995467 0.9954669999999999 0.77979 1.0000\n Mg Mg1 1.0 0.9985970000000001 0.8159519999999999 0.42623 1.0000\n Mg Mg2 1.0 0.8159519999999999 0.998597 0.42623 1.0000\n Al Al1 1.0 0.560115 0.332173 0.093321 1.0000\n Al Al2 1.0 0.7754150000000002 0.443288 0.651999 1.0000\n Al Al3 1.0 0.668595 0.224824 0.427305 1.0000\n Al Al4 1.0 0.443288 0.775415 0.651999 1.0000\n Al Al5 1.0 0.332173 0.560115 0.093321 1.0000\n Al Al6 1.0 0.22482399999999997 0.6685949999999999 0.427305 1.0000\n V V1 1.0 0.178458 0.178458 0.243546 1.0000\n Si Si1 1.0 0.382387 0.192897 0.807959 1.0000\n Si Si2 1.0 0.8108030000000002 0.617161 0.193042 1.0000\n Si Si3 1.0 0.806451 0.1887949999999999 0.004358 1.0000\n Si Si4 1.0 0.6171609999999998 0.8108029999999997 0.193042 1.0000\n Si Si5 1.0 0.19289700000000004 0.3823869999999999 0.807959 1.0000\n Si Si6 1.0 0.18879499999999996 0.8064509999999997 0.004358 1.0000\n B B1 1.0 0.33309400000000006 0.0009509999999999999 0.440278 1.0000\n B B2 1.0 0.6687020000000001 0.6687019999999997 0.772614 1.0000\n B B3 1.0 0.0009509999999999876 0.333094 0.440278 1.0000\n H H1 1.0 0.3836550000000001 0.3836550000000001 0.367965 1.0000\n H H2 1.0 0.99978 0.6152899999999997 0.753314 1.0000\n H H3 1.0 0.61529 0.9997799999999999 0.753314 1.0000\n O O1 1.0 0.571279 0.283802 0.6355569999999999 1.0000\n O O2 1.0 0.7132910000000001 0.42885900000000005 0.206595 1.0000\n O O3 1.0 0.715033 0.286004 0.920064 1.0000\n O O4 1.0 0.428859 0.713291 0.206595 1.0000\n O O5 1.0 0.28380200000000005 0.571279 0.6355569999999999 1.0000\n O O6 1.0 0.28600400000000004 0.7150329999999999 0.920064 1.0000\n O O7 1.0 0.48407700000000015 0.149239 0.35041 1.0000\n O O8 1.0 0.665012 0.51614 0.835384 1.0000\n O O9 1.0 0.8516060000000001 0.33360799999999996 0.501855 1.0000\n O O10 1.0 0.51614 0.665012 0.835384 1.0000\n O O11 1.0 0.14923900000000004 0.484077 0.35041 1.0000\n O O12 1.0 0.33360800000000007 0.8516060000000001 0.501855 1.0000\n O O13 1.0 0.187945 0.0015799999999999835 0.462109 1.0000\n O O14 1.0 0.812716 0.812716 0.649989 1.0000\n O O15 1.0 0.0015799999999999838 0.18794499999999995 0.462109 1.0000\n O O16 1.0 0.281724 0.281724 0.721679 1.0000\n O O17 1.0 7.399999999999413e-05 0.719604 0.004651 1.0000\n O O18 1.0 0.719604 7.399999999999994e-05 0.004651 1.0000\n O O19 1.0 0.28012800000000004 0.9997360000000001 0.836195 1.0000\n O O20 1.0 0.719963 0.7199629999999999 0.11761199999999998 1.0000\n O O21 1.0 0.9997360000000001 0.28012800000000004 0.836195 1.0000\n O O22 1.0 0.009611000000000008 0.009611000000000012 0.21515999999999996 1.0000\n O O23 1.0 0.38650900000000005 0.204983 0.026902 1.0000\n O O24 1.0 0.818447 0.61247 0.414475 1.0000\n O O25 1.0 0.794923 0.18193400000000004 0.233044 1.0000\n O O26 1.0 0.61247 0.818447 0.414475 1.0000\n O O27 1.0 0.204983 0.386509 0.026902 1.0000\n O O28 1.0 0.18193400000000012 0.794923 0.233044 1.0000\n O O29 1.0 0.39535200000000004 0.39535200000000004 0.225635 1.0000\n O O30 1.0 2.100000000000395e-05 0.60155 0.623909 1.0000\n O O31 1.0 0.60155 2.100000000001864e-05 0.623909 1.0000\n Ge Ge1 1.0 0.7756961720000001 0.231396488 0.32219032 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "37a27fa9-937c-46c2-8fed-64334b794dd6", "mp_id": "mp-23565", "action_prompt": "Insert a Rh atom in the line between atoms at indices 5 and 13, and the inserted atom must be 2.46 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4AgBiO14\n_chemical_formula_sum \"Cr4 Ag1 Bi1 O14\"\n_cell_length_a 7.38139862\n_cell_length_b 7.38139862\n_cell_length_c 7.381398620000001\n_cell_angle_alpha 108.40324961\n_cell_angle_beta 108.40324961\n_cell_angle_gamma 111.62894981999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.8286640000000001 0.3706769999999999 0.7822209999999999 1.0000\n Cr Cr2 1.0 0.046442999999999915 0.8286639999999998 0.45798699999999987 1.0000\n Cr Cr3 1.0 0.3706770000000001 0.5884560000000001 0.542013 1.0000\n Cr Cr4 1.0 0.588456 0.046442999999999984 0.21777899999999994 1.0000\n Ag Ag1 1.0 0.4264080000000002 0.426408 0.0 1.0000\n Bi Bi1 1.0 0.006747000000000003 0.006747 0.0 1.0000\n O O1 1.0 0.23884499999999997 0.7388449999999999 0.49999999999999983 1.0000\n O O2 1.0 0.738845 0.23884499999999995 0.49999999999999983 1.0000\n O O3 1.0 0.9681570000000003 0.644074 0.8807729999999998 1.0000\n O O4 1.0 0.08738299999999988 0.968157 0.32408299999999995 1.0000\n O O5 1.0 0.644074 0.7633 0.6759169999999998 1.0000\n O O6 1.0 0.7633 0.08738299999999999 0.11922699999999997 1.0000\n O O7 1.0 0.477634 0.794178 0.17912199999999998 1.0000\n O O8 1.0 0.2985119999999999 0.47763399999999995 0.6834569999999998 1.0000\n O O9 1.0 0.7941780000000003 0.6150550000000002 0.31654299999999996 1.0000\n O O10 1.0 0.615055 0.29851199999999994 0.8208779999999999 1.0000\n O O11 1.0 0.390611 0.09041800000000001 0.09636799999999998 1.0000\n O O12 1.0 0.29424300000000003 0.390611 0.300194 1.0000\n O O13 1.0 0.09041800000000008 0.994049 0.699806 1.0000\n O O14 1.0 0.9940490000000003 0.29424299999999987 0.9036319999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4AgBiO14Rh\n_chemical_formula_sum \"Cr4 Ag1 Bi1 O14 Rh1\"\n_cell_length_a 7.38139862\n_cell_length_b 7.38139862\n_cell_length_c 7.381398620000001\n_cell_angle_alpha 108.40324961\n_cell_angle_beta 108.40324961\n_cell_angle_gamma 111.62894981999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.8286640000000001 0.3706769999999999 0.7822209999999999 1.0000\n Cr Cr2 1.0 0.046442999999999915 0.8286639999999998 0.45798699999999987 1.0000\n Cr Cr3 1.0 0.3706770000000001 0.5884560000000001 0.542013 1.0000\n Cr Cr4 1.0 0.588456 0.046442999999999984 0.21777899999999994 1.0000\n Ag Ag1 1.0 0.4264080000000002 0.426408 0.0 1.0000\n Bi Bi1 1.0 0.006747000000000003 0.006747 0.0 1.0000\n O O1 1.0 0.23884499999999997 0.7388449999999999 0.49999999999999983 1.0000\n O O2 1.0 0.738845 0.23884499999999995 0.49999999999999983 1.0000\n O O3 1.0 0.9681570000000003 0.644074 0.8807729999999998 1.0000\n O O4 1.0 0.08738299999999988 0.968157 0.32408299999999995 1.0000\n O O5 1.0 0.644074 0.7633 0.6759169999999998 1.0000\n O O6 1.0 0.7633 0.08738299999999999 0.11922699999999997 1.0000\n O O7 1.0 0.477634 0.794178 0.17912199999999998 1.0000\n O O8 1.0 0.2985119999999999 0.47763399999999995 0.6834569999999998 1.0000\n O O9 1.0 0.7941780000000003 0.6150550000000002 0.31654299999999996 1.0000\n O O10 1.0 0.615055 0.29851199999999994 0.8208779999999999 1.0000\n O O11 1.0 0.390611 0.09041800000000001 0.09636799999999998 1.0000\n O O12 1.0 0.29424300000000003 0.390611 0.300194 1.0000\n O O13 1.0 0.09041800000000008 0.994049 0.699806 1.0000\n O O14 1.0 0.9940490000000003 0.29424299999999987 0.9036319999999997 1.0000\n Rh Rh1 1.0 0.17246951999999993 0.27421081599999997 0.38820357599999983 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f24c6a5-d527-4c11-93eb-5976e13357c6", "mp_id": "mp-1233440", "action_prompt": "Insert a Fe atom in the line between atoms at indices 21 and 20, and the inserted atom must be 0.68 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgGa4P6H6O18\n_chemical_formula_sum \"Mg1 Ga4 P6 H6 O18\"\n_cell_length_a 8.51019773\n_cell_length_b 8.51019737\n_cell_length_c 8.10157161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333333 0.666667 0.75 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.45031845 1.0000\n Ga Ga2 1.0 0.666667 0.333333 0.03709799 1.0000\n Ga Ga3 1.0 0.666667 0.333333 0.46290201 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.04968155 1.0000\n P P1 1.0 0.9130393999999998 0.28809635 0.75 1.0000\n P P2 1.0 0.64949594 0.98037919 0.25 1.0000\n P P3 1.0 0.33088226 0.35050406 0.25 1.0000\n P P4 1.0 0.7119036500000002 0.6249420500000001 0.75 1.0000\n P P5 1.0 0.37505795 0.0869606 0.75 1.0000\n P P6 1.0 0.01962081000000002 0.66911774 0.25 1.0000\n H H1 1.0 0.84944869 0.80835789 0.75 1.0000\n H H2 1.0 0.9526144600000002 0.79044092 0.25 1.0000\n H H3 1.0 0.83782646 0.04738554 0.25 1.0000\n H H4 1.0 0.19164211 0.0410908 0.75 1.0000\n H H5 1.0 0.9589092 0.15055131 0.75 1.0000\n H H6 1.0 0.20955908 0.16217354 0.25 1.0000\n O O1 1.0 0.08581285999999996 0.47202784000000003 0.75 1.0000\n O O2 1.0 0.61675353 0.14376049 0.25 1.0000\n O O3 1.0 0.52700696 0.38324647 0.25 1.0000\n O O4 1.0 0.52797216 0.61378502 0.75 1.0000\n O O5 1.0 0.14000327999999992 0.71223062 0.09548701 1.0000\n O O6 1.0 0.44682509 0.19505046 0.58611563 1.0000\n O O7 1.0 0.74822537 0.55317491 0.58611563 1.0000\n O O8 1.0 0.28776938 0.42777266 0.09548701 1.0000\n O O9 1.0 0.57222734 0.85999672 0.09548701 1.0000\n O O10 1.0 0.80494954 0.25177463 0.58611563 1.0000\n O O11 1.0 0.80494954 0.25177463 0.91388437 1.0000\n O O12 1.0 0.57222734 0.85999672 0.40451299 1.0000\n O O13 1.0 0.28776938 0.42777266 0.40451299 1.0000\n O O14 1.0 0.74822537 0.55317491 0.91388437 1.0000\n O O15 1.0 0.44682509 0.19505046 0.91388437 1.0000\n O O16 1.0 0.14000327999999992 0.71223062 0.40451299 1.0000\n O O17 1.0 0.85623951 0.47299304 0.25 1.0000\n O O18 1.0 0.38621498 0.91418714 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgGa4P6H6O18Fe\n_chemical_formula_sum \"Mg1 Ga4 P6 H6 O18 Fe1\"\n_cell_length_a 8.51019773\n_cell_length_b 8.51019737\n_cell_length_c 8.10157161\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999685\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.333333 0.666667 0.75 1.0000\n Ga Ga1 1.0 0.333333 0.666667 0.45031845 1.0000\n Ga Ga2 1.0 0.666667 0.333333 0.03709799 1.0000\n Ga Ga3 1.0 0.666667 0.333333 0.46290201 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.04968155 1.0000\n P P1 1.0 0.9130393999999998 0.28809635 0.75 1.0000\n P P2 1.0 0.64949594 0.98037919 0.25 1.0000\n P P3 1.0 0.33088226 0.35050406 0.25 1.0000\n P P4 1.0 0.7119036500000002 0.6249420500000001 0.75 1.0000\n P P5 1.0 0.37505795 0.0869606 0.75 1.0000\n P P6 1.0 0.01962081000000002 0.66911774 0.25 1.0000\n H H1 1.0 0.84944869 0.80835789 0.75 1.0000\n H H2 1.0 0.9526144600000002 0.79044092 0.25 1.0000\n H H3 1.0 0.83782646 0.04738554 0.25 1.0000\n H H4 1.0 0.19164211 0.0410908 0.75 1.0000\n H H5 1.0 0.9589092 0.15055131 0.75 1.0000\n H H6 1.0 0.20955908 0.16217354 0.25 1.0000\n O O1 1.0 0.08581285999999996 0.47202784000000003 0.75 1.0000\n O O2 1.0 0.61675353 0.14376049 0.25 1.0000\n O O3 1.0 0.52700696 0.38324647 0.25 1.0000\n O O4 1.0 0.52797216 0.61378502 0.75 1.0000\n O O5 1.0 0.14000327999999992 0.71223062 0.09548701 1.0000\n O O6 1.0 0.44682509 0.19505046 0.58611563 1.0000\n O O7 1.0 0.74822537 0.55317491 0.58611563 1.0000\n O O8 1.0 0.28776938 0.42777266 0.09548701 1.0000\n O O9 1.0 0.57222734 0.85999672 0.09548701 1.0000\n O O10 1.0 0.80494954 0.25177463 0.58611563 1.0000\n O O11 1.0 0.80494954 0.25177463 0.91388437 1.0000\n O O12 1.0 0.57222734 0.85999672 0.40451299 1.0000\n O O13 1.0 0.28776938 0.42777266 0.40451299 1.0000\n O O14 1.0 0.74822537 0.55317491 0.91388437 1.0000\n O O15 1.0 0.44682509 0.19505046 0.91388437 1.0000\n O O16 1.0 0.14000327999999992 0.71223062 0.40451299 1.0000\n O O17 1.0 0.85623951 0.47299304 0.25 1.0000\n O O18 1.0 0.38621498 0.91418714 0.75 1.0000\n Fe Fe1 1.0 0.18035204351999995 0.7019922776 0.16355636096 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "585f4f9d-7013-4292-b9eb-a83b9268fe2b", "mp_id": "mp-776448", "action_prompt": "Insert a Er atom in the line between atoms at indices 11 and 23, and the inserted atom must be 2.15 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Nb6N2O14\n_chemical_formula_sum \"Ba2 Nb6 N2 O14\"\n_cell_length_a 10.79420589\n_cell_length_b 10.79420589\n_cell_length_c 9.12912202\n_cell_angle_alpha 89.50859623\n_cell_angle_beta 89.50859623\n_cell_angle_gamma 20.7547255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008924 0.008924 0.249517 1.0000\n Ba Ba2 1.0 0.9791860000000002 0.979186 0.7562929999999998 1.0000\n Nb Nb1 1.0 0.367965 0.367965 0.051255 1.0000\n Nb Nb2 1.0 0.759057 0.759057 0.24349799999999996 1.0000\n Nb Nb3 1.0 0.365331 0.365331 0.4434759999999999 1.0000\n Nb Nb4 1.0 0.6317390000000002 0.631739 0.553722 1.0000\n Nb Nb5 1.0 0.24136299999999997 0.241363 0.7555619999999998 1.0000\n Nb Nb6 1.0 0.6306119999999998 0.630612 0.936898 1.0000\n N N1 1.0 0.2961379999999999 0.296138 0.903205 1.0000\n N N2 1.0 0.437077 0.437077 0.9352680000000001 1.0000\n O O1 1.0 0.5660109999999998 0.566011 0.068695 1.0000\n O O2 1.0 0.8439399999999999 0.84394 0.10456499999999998 1.0000\n O O3 1.0 0.7015209999999997 0.701521 0.092184 1.0000\n O O4 1.0 0.28214899999999987 0.282149 0.257601 1.0000\n O O5 1.0 0.417581 0.417581 0.258769 1.0000\n O O6 1.0 0.701848 0.701848 0.403748 1.0000\n O O7 1.0 0.8447689999999999 0.844769 0.4071429999999999 1.0000\n O O8 1.0 0.563752 0.563752 0.432375 1.0000\n O O9 1.0 0.43282500000000007 0.432825 0.567265 1.0000\n O O10 1.0 0.14716899999999997 0.147169 0.582338 1.0000\n O O11 1.0 0.2944590000000001 0.294459 0.586706 1.0000\n O O12 1.0 0.7078269999999999 0.707827 0.74725 1.0000\n O O13 1.0 0.5806649999999999 0.580665 0.750913 1.0000\n O O14 1.0 0.15072199999999994 0.15072199999999997 0.907387 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Nb6N2O14Er\n_chemical_formula_sum \"Ba2 Nb6 N2 O14 Er1\"\n_cell_length_a 10.79420589\n_cell_length_b 10.79420589\n_cell_length_c 9.12912202\n_cell_angle_alpha 89.50859623\n_cell_angle_beta 89.50859623\n_cell_angle_gamma 20.7547255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.008924 0.008924 0.249517 1.0000\n Ba Ba2 1.0 0.9791860000000002 0.979186 0.7562929999999998 1.0000\n Nb Nb1 1.0 0.367965 0.367965 0.051255 1.0000\n Nb Nb2 1.0 0.759057 0.759057 0.24349799999999996 1.0000\n Nb Nb3 1.0 0.365331 0.365331 0.4434759999999999 1.0000\n Nb Nb4 1.0 0.6317390000000002 0.631739 0.553722 1.0000\n Nb Nb5 1.0 0.24136299999999997 0.241363 0.7555619999999998 1.0000\n Nb Nb6 1.0 0.6306119999999998 0.630612 0.936898 1.0000\n N N1 1.0 0.2961379999999999 0.296138 0.903205 1.0000\n N N2 1.0 0.437077 0.437077 0.9352680000000001 1.0000\n O O1 1.0 0.5660109999999998 0.566011 0.068695 1.0000\n O O2 1.0 0.8439399999999999 0.84394 0.10456499999999998 1.0000\n O O3 1.0 0.7015209999999997 0.701521 0.092184 1.0000\n O O4 1.0 0.28214899999999987 0.282149 0.257601 1.0000\n O O5 1.0 0.417581 0.417581 0.258769 1.0000\n O O6 1.0 0.701848 0.701848 0.403748 1.0000\n O O7 1.0 0.8447689999999999 0.844769 0.4071429999999999 1.0000\n O O8 1.0 0.563752 0.563752 0.432375 1.0000\n O O9 1.0 0.43282500000000007 0.432825 0.567265 1.0000\n O O10 1.0 0.14716899999999997 0.147169 0.582338 1.0000\n O O11 1.0 0.2944590000000001 0.294459 0.586706 1.0000\n O O12 1.0 0.7078269999999999 0.707827 0.74725 1.0000\n O O13 1.0 0.5806649999999999 0.580665 0.750913 1.0000\n O O14 1.0 0.15072199999999994 0.15072199999999997 0.907387 1.0000\n Er Er1 1.0 0.7531284419999998 0.7531284420000001 0.20973468199999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "899e855f-7286-4a7a-98ae-5b119ad8699a", "mp_id": "mp-850204", "action_prompt": "Insert a Th atom in the line between atoms at indices 10 and 3, and the inserted atom must be 4.25 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li5Co2O2F5\n_chemical_formula_sum \"Li5 Co2 O2 F5\"\n_cell_length_a 14.62900426\n_cell_length_b 14.629004259999999\n_cell_length_c 14.629004259999999\n_cell_angle_alpha 168.43291069000003\n_cell_angle_beta 168.43291069\n_cell_angle_gamma 16.386357589999985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.63879 0.63879 0.0 1.0000\n Li Li2 1.0 0.3612099999999999 0.3612099999999998 0.0 1.0000\n Li Li3 1.0 0.931225 0.9312249999999996 0.0 1.0000\n Li Li4 1.0 0.5 0.4999999999999999 0.0 1.0000\n Li Li5 1.0 0.068775 0.068775 0.0 1.0000\n Co Co1 1.0 0.21868499999999996 0.218685 0.0 1.0000\n Co Co2 1.0 0.781315 0.781315 0.0 1.0000\n O O1 1.0 0.710251 0.710251 0.0 1.0000\n O O2 1.0 0.28974900000000003 0.289749 0.0 1.0000\n F F1 1.0 0.13842200000000002 0.138422 0.0 1.0000\n F F2 1.0 0.861578 0.861578 0.0 1.0000\n F F3 1.0 0.43106600000000017 0.43106599999999984 0.0 1.0000\n F F4 1.0 0.0 0.0 0.0 1.0000\n F F5 1.0 0.5689339999999999 0.568934 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li5Co2O2F5Th\n_chemical_formula_sum \"Li5 Co2 O2 F5 Th1\"\n_cell_length_a 14.62900426\n_cell_length_b 14.629004259999999\n_cell_length_c 14.629004259999999\n_cell_angle_alpha 168.43291069000003\n_cell_angle_beta 168.43291069\n_cell_angle_gamma 16.386357589999985\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.63879 0.63879 0.0 1.0000\n Li Li2 1.0 0.3612099999999999 0.3612099999999998 0.0 1.0000\n Li Li3 1.0 0.931225 0.9312249999999996 0.0 1.0000\n Li Li4 1.0 0.5 0.4999999999999999 0.0 1.0000\n Li Li5 1.0 0.068775 0.068775 0.0 1.0000\n Co Co1 1.0 0.21868499999999996 0.218685 0.0 1.0000\n Co Co2 1.0 0.781315 0.781315 0.0 1.0000\n O O1 1.0 0.710251 0.710251 0.0 1.0000\n O O2 1.0 0.28974900000000003 0.289749 0.0 1.0000\n F F1 1.0 0.13842200000000002 0.138422 0.0 1.0000\n F F2 1.0 0.861578 0.861578 0.0 1.0000\n F F3 1.0 0.43106600000000017 0.43106599999999984 0.0 1.0000\n F F4 1.0 0.0 0.0 0.0 1.0000\n F F5 1.0 0.5689339999999999 0.568934 0.0 1.0000\n Th Th1 1.0 0.714777332 0.7147773319999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0da1524-8f15-499c-869d-1276b4e40f6b", "mp_id": "mp-761075", "action_prompt": "Insert a Te atom in the line between atoms at indices 1 and 55, and the inserted atom must be 1.12 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4P16O44\n_chemical_formula_sum \"Ni4 P16 O44\"\n_cell_length_a 9.172254\n_cell_length_b 9.20584772\n_cell_length_c 10.69975843\n_cell_angle_alpha 108.96845521999998\n_cell_angle_beta 108.18002872\n_cell_angle_gamma 90.91766442999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.755364 0.781718 0.018217 1.0000\n Ni Ni2 1.0 0.269683 0.728591 0.495963 1.0000\n Ni Ni3 1.0 0.7303169999999999 0.271409 0.504037 1.0000\n Ni Ni4 1.0 0.24463599999999996 0.218282 0.981783 1.0000\n P P1 1.0 0.9410489999999999 0.592133 0.22770400000000002 1.0000\n P P2 1.0 0.762035 0.9173859999999999 0.555714 1.0000\n P P3 1.0 0.9347130000000001 0.250409 0.073046 1.0000\n P P4 1.0 0.40907899999999997 0.7732439999999999 0.086429 1.0000\n P P5 1.0 0.739689 0.5728149999999999 0.390544 1.0000\n P P6 1.0 0.590148 0.900743 0.7568400000000001 1.0000\n P P7 1.0 0.9128310000000001 0.10850399999999996 0.285299 1.0000\n P P8 1.0 0.40831399999999995 0.550264 0.245176 1.0000\n P P9 1.0 0.591686 0.449736 0.754824 1.0000\n P P10 1.0 0.087169 0.8914959999999998 0.714701 1.0000\n P P11 1.0 0.409852 0.09925700000000001 0.24316000000000002 1.0000\n P P12 1.0 0.26031099999999996 0.427185 0.609456 1.0000\n P P13 1.0 0.590921 0.22675600000000004 0.9135710000000001 1.0000\n P P14 1.0 0.06528700000000003 0.749591 0.926954 1.0000\n P P15 1.0 0.23796500000000004 0.08261399999999999 0.44428600000000007 1.0000\n P P16 1.0 0.05895099999999999 0.407867 0.772296 1.0000\n O O1 1.0 0.997359 0.8217310000000001 0.036884 1.0000\n O O2 1.0 0.790084 0.9799209999999999 0.187076 1.0000\n O O3 1.0 0.936224 0.9701039999999999 0.6514420000000002 1.0000\n O O4 1.0 0.812425 0.6471229999999999 0.137923 1.0000\n O O5 1.0 0.9791529999999999 0.430464 0.13130600000000003 1.0000\n O O6 1.0 0.530667 0.760767 0.023066 1.0000\n O O7 1.0 0.760371 0.758426 0.43562100000000004 1.0000\n O O8 1.0 0.432556 0.916524 0.22450700000000004 1.0000\n O O9 1.0 0.871719 0.525289 0.32581 1.0000\n O O10 1.0 0.67841 0.86316 0.642064 1.0000\n O O11 1.0 0.987596 0.194656 0.202116 1.0000\n O O12 1.0 0.750827 0.22416099999999997 0.028019000000000002 1.0000\n O O13 1.0 0.701967 0.908483 0.893735 1.0000\n O O14 1.0 0.587629 0.519471 0.256977 1.0000\n O O15 1.0 0.371351 0.631395 0.12560900000000003 1.0000\n O O16 1.0 0.303588 0.964551 0.502315 1.0000\n O O17 1.0 0.746114 0.511019 0.502732 1.0000\n O O18 1.0 0.888799 0.23334100000000002 0.403537 1.0000\n O O19 1.0 0.416291 0.664983 0.383194 1.0000\n O O20 1.0 0.440069 0.798831 0.688165 1.0000\n O O21 1.0 0.90762 0.311319 0.686775 1.0000\n O O22 1.0 0.695401 0.5987410000000001 0.8250740000000001 1.0000\n O O23 1.0 0.30459900000000006 0.401259 0.174926 1.0000\n O O24 1.0 0.09238 0.688681 0.313225 1.0000\n O O25 1.0 0.5599310000000001 0.201169 0.311835 1.0000\n O O26 1.0 0.583709 0.335017 0.616806 1.0000\n O O27 1.0 0.111201 0.7666589999999999 0.596463 1.0000\n O O28 1.0 0.253886 0.488981 0.497268 1.0000\n O O29 1.0 0.696412 0.03544899999999999 0.497685 1.0000\n O O30 1.0 0.628649 0.36860500000000007 0.8743910000000001 1.0000\n O O31 1.0 0.412371 0.480529 0.7430230000000002 1.0000\n O O32 1.0 0.298033 0.091517 0.10626500000000001 1.0000\n O O33 1.0 0.24917300000000012 0.775839 0.9719810000000001 1.0000\n O O34 1.0 0.01240400000000008 0.8053440000000001 0.7978840000000001 1.0000\n O O35 1.0 0.32159 0.13684 0.357936 1.0000\n O O36 1.0 0.12828099999999992 0.47471099999999994 0.67419 1.0000\n O O37 1.0 0.567444 0.083476 0.775493 1.0000\n O O38 1.0 0.239629 0.241574 0.564379 1.0000\n O O39 1.0 0.46933300000000006 0.23923300000000006 0.9769340000000001 1.0000\n O O40 1.0 0.020847000000000015 0.569536 0.8686940000000001 1.0000\n O O41 1.0 0.1875749999999999 0.352877 0.862077 1.0000\n O O42 1.0 0.063776 0.029896 0.348558 1.0000\n O O43 1.0 0.2099159999999999 0.020078999999999993 0.812924 1.0000\n O O44 1.0 0.002641000000000063 0.17826900000000007 0.9631160000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4P16O44Te\n_chemical_formula_sum \"Ni4 P16 O44 Te1\"\n_cell_length_a 9.172254\n_cell_length_b 9.20584772\n_cell_length_c 10.69975843\n_cell_angle_alpha 108.96845521999998\n_cell_angle_beta 108.18002872\n_cell_angle_gamma 90.91766442999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.755364 0.781718 0.018217 1.0000\n Ni Ni2 1.0 0.269683 0.728591 0.495963 1.0000\n Ni Ni3 1.0 0.7303169999999999 0.271409 0.504037 1.0000\n Ni Ni4 1.0 0.24463599999999996 0.218282 0.981783 1.0000\n P P1 1.0 0.9410489999999999 0.592133 0.22770400000000002 1.0000\n P P2 1.0 0.762035 0.9173859999999999 0.555714 1.0000\n P P3 1.0 0.9347130000000001 0.250409 0.073046 1.0000\n P P4 1.0 0.40907899999999997 0.7732439999999999 0.086429 1.0000\n P P5 1.0 0.739689 0.5728149999999999 0.390544 1.0000\n P P6 1.0 0.590148 0.900743 0.7568400000000001 1.0000\n P P7 1.0 0.9128310000000001 0.10850399999999996 0.285299 1.0000\n P P8 1.0 0.40831399999999995 0.550264 0.245176 1.0000\n P P9 1.0 0.591686 0.449736 0.754824 1.0000\n P P10 1.0 0.087169 0.8914959999999998 0.714701 1.0000\n P P11 1.0 0.409852 0.09925700000000001 0.24316000000000002 1.0000\n P P12 1.0 0.26031099999999996 0.427185 0.609456 1.0000\n P P13 1.0 0.590921 0.22675600000000004 0.9135710000000001 1.0000\n P P14 1.0 0.06528700000000003 0.749591 0.926954 1.0000\n P P15 1.0 0.23796500000000004 0.08261399999999999 0.44428600000000007 1.0000\n P P16 1.0 0.05895099999999999 0.407867 0.772296 1.0000\n O O1 1.0 0.997359 0.8217310000000001 0.036884 1.0000\n O O2 1.0 0.790084 0.9799209999999999 0.187076 1.0000\n O O3 1.0 0.936224 0.9701039999999999 0.6514420000000002 1.0000\n O O4 1.0 0.812425 0.6471229999999999 0.137923 1.0000\n O O5 1.0 0.9791529999999999 0.430464 0.13130600000000003 1.0000\n O O6 1.0 0.530667 0.760767 0.023066 1.0000\n O O7 1.0 0.760371 0.758426 0.43562100000000004 1.0000\n O O8 1.0 0.432556 0.916524 0.22450700000000004 1.0000\n O O9 1.0 0.871719 0.525289 0.32581 1.0000\n O O10 1.0 0.67841 0.86316 0.642064 1.0000\n O O11 1.0 0.987596 0.194656 0.202116 1.0000\n O O12 1.0 0.750827 0.22416099999999997 0.028019000000000002 1.0000\n O O13 1.0 0.701967 0.908483 0.893735 1.0000\n O O14 1.0 0.587629 0.519471 0.256977 1.0000\n O O15 1.0 0.371351 0.631395 0.12560900000000003 1.0000\n O O16 1.0 0.303588 0.964551 0.502315 1.0000\n O O17 1.0 0.746114 0.511019 0.502732 1.0000\n O O18 1.0 0.888799 0.23334100000000002 0.403537 1.0000\n O O19 1.0 0.416291 0.664983 0.383194 1.0000\n O O20 1.0 0.440069 0.798831 0.688165 1.0000\n O O21 1.0 0.90762 0.311319 0.686775 1.0000\n O O22 1.0 0.695401 0.5987410000000001 0.8250740000000001 1.0000\n O O23 1.0 0.30459900000000006 0.401259 0.174926 1.0000\n O O24 1.0 0.09238 0.688681 0.313225 1.0000\n O O25 1.0 0.5599310000000001 0.201169 0.311835 1.0000\n O O26 1.0 0.583709 0.335017 0.616806 1.0000\n O O27 1.0 0.111201 0.7666589999999999 0.596463 1.0000\n O O28 1.0 0.253886 0.488981 0.497268 1.0000\n O O29 1.0 0.696412 0.03544899999999999 0.497685 1.0000\n O O30 1.0 0.628649 0.36860500000000007 0.8743910000000001 1.0000\n O O31 1.0 0.412371 0.480529 0.7430230000000002 1.0000\n O O32 1.0 0.298033 0.091517 0.10626500000000001 1.0000\n O O33 1.0 0.24917300000000012 0.775839 0.9719810000000001 1.0000\n O O34 1.0 0.01240400000000008 0.8053440000000001 0.7978840000000001 1.0000\n O O35 1.0 0.32159 0.13684 0.357936 1.0000\n O O36 1.0 0.12828099999999992 0.47471099999999994 0.67419 1.0000\n O O37 1.0 0.567444 0.083476 0.775493 1.0000\n O O38 1.0 0.239629 0.241574 0.564379 1.0000\n O O39 1.0 0.46933300000000006 0.23923300000000006 0.9769340000000001 1.0000\n O O40 1.0 0.020847000000000015 0.569536 0.8686940000000001 1.0000\n O O41 1.0 0.1875749999999999 0.352877 0.862077 1.0000\n O O42 1.0 0.063776 0.029896 0.348558 1.0000\n O O43 1.0 0.2099159999999999 0.020078999999999993 0.812924 1.0000\n O O44 1.0 0.002641000000000063 0.17826900000000007 0.9631160000000001 1.0000\n Te Te1 1.0 0.228817822 0.65521968 0.547470603 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe11322c-ec84-405c-9906-8fd85f615d1b", "mp_id": "mp-1221008", "action_prompt": "Insert a Hf atom in the line between atoms at indices 75 and 25, and the inserted atom must be 1.05 angstrom from atom at 75 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd9Ni24Sn49\n_chemical_formula_sum \"Nd9 Ni24 Sn49\"\n_cell_length_a 10.40052865\n_cell_length_b 10.40052865\n_cell_length_c 17.11282481\n_cell_angle_alpha 89.88282626\n_cell_angle_beta 89.88282626\n_cell_angle_gamma 70.72407511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75046 0.249757 0.750406 1.0000\n Nd Nd2 1.0 0.24953999999999998 0.750243 0.24959399999999998 1.0000\n Nd Nd3 1.0 2.1349357556457604e-17 0.4999999999999999 0.0 1.0000\n Nd Nd4 1.0 0.4999999999999999 1.7669756615857493e-19 0.4999999999999999 1.0000\n Nd Nd5 1.0 2.1349357556457604e-17 0.4999999999999999 0.4999999999999999 1.0000\n Nd Nd6 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd7 1.0 0.24975699999999998 0.75046 0.750406 1.0000\n Nd Nd8 1.0 0.7502430000000001 0.24953999999999998 0.24959399999999998 1.0000\n Nd Nd9 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.7426299999999999 0.097168 0.579739 1.0000\n Ni Ni2 1.0 0.24272499999999997 0.598312 0.079182 1.0000\n Ni Ni3 1.0 0.757275 0.401688 0.9208179999999999 1.0000\n Ni Ni4 1.0 0.25737000000000004 0.9028319999999997 0.420261 1.0000\n Ni Ni5 1.0 0.09716800000000003 0.74263 0.579739 1.0000\n Ni Ni6 1.0 0.598312 0.242725 0.079182 1.0000\n Ni Ni7 1.0 0.40168799999999993 0.757275 0.9208179999999999 1.0000\n Ni Ni8 1.0 0.902832 0.25737 0.420261 1.0000\n Ni Ni9 1.0 0.679967 0.9982569999999998 0.8391659999999997 1.0000\n Ni Ni10 1.0 0.179176 0.49944999999999995 0.338692 1.0000\n Ni Ni11 1.0 0.820824 0.50055 0.661308 1.0000\n Ni Ni12 1.0 0.320033 0.0017430000000000002 0.16083399999999998 1.0000\n Ni Ni13 1.0 0.50055 0.820824 0.661308 1.0000\n Ni Ni14 1.0 0.0017429999999999974 0.320033 0.16083399999999998 1.0000\n Ni Ni15 1.0 0.998257 0.6799669999999999 0.8391659999999997 1.0000\n Ni Ni16 1.0 0.49945 0.179176 0.338692 1.0000\n Ni Ni17 1.0 0.239899 0.23989899999999997 0.919229 1.0000\n Ni Ni18 1.0 0.740761 0.740761 0.419291 1.0000\n Ni Ni19 1.0 0.259239 0.259239 0.580709 1.0000\n Ni Ni20 1.0 0.7601009999999999 0.760101 0.080771 1.0000\n Ni Ni21 1.0 0.41852300000000003 0.418523 0.740866 1.0000\n Ni Ni22 1.0 0.9181849999999999 0.918185 0.23974499999999999 1.0000\n Ni Ni23 1.0 0.08181500000000001 0.081815 0.760255 1.0000\n Ni Ni24 1.0 0.5814770000000001 0.581477 0.2591339999999999 1.0000\n Sn Sn1 1.0 0.504172 0.251569 0.622693 1.0000\n Sn Sn2 1.0 0.002847000000000015 0.740119 0.128802 1.0000\n Sn Sn3 1.0 0.997153 0.2598809999999999 0.871198 1.0000\n Sn Sn4 1.0 0.495828 0.748431 0.377307 1.0000\n Sn Sn5 1.0 0.251569 0.504172 0.622693 1.0000\n Sn Sn6 1.0 0.7401189999999999 0.0028469999999999993 0.128802 1.0000\n Sn Sn7 1.0 0.25988099999999986 0.997153 0.871198 1.0000\n Sn Sn8 1.0 0.748431 0.495828 0.377307 1.0000\n Sn Sn9 1.0 0.680638 0.189028 0.935326 1.0000\n Sn Sn10 1.0 0.19121000000000002 0.682744 0.436682 1.0000\n Sn Sn11 1.0 0.80879 0.317256 0.563318 1.0000\n Sn Sn12 1.0 0.319362 0.810972 0.06467399999999998 1.0000\n Sn Sn13 1.0 0.317256 0.80879 0.563318 1.0000\n Sn Sn14 1.0 0.810972 0.319362 0.06467399999999998 1.0000\n Sn Sn15 1.0 0.18902800000000006 0.6806379999999999 0.935326 1.0000\n Sn Sn16 1.0 0.682744 0.19120999999999996 0.436682 1.0000\n Sn Sn17 1.0 0.684247 0.684247 0.558762 1.0000\n Sn Sn18 1.0 0.193489 0.193489 0.062503 1.0000\n Sn Sn19 1.0 0.806511 0.806511 0.937497 1.0000\n Sn Sn20 1.0 0.31575300000000006 0.31575299999999995 0.441238 1.0000\n Sn Sn21 1.0 0.5594850000000001 0.5594849999999999 0.686235 1.0000\n Sn Sn22 1.0 0.06240299999999999 0.062403 0.192838 1.0000\n Sn Sn23 1.0 0.937597 0.937597 0.807162 1.0000\n Sn Sn24 1.0 0.440515 0.440515 0.313765 1.0000\n Sn Sn25 1.0 0.812276 0.555735 0.8149859999999999 1.0000\n Sn Sn26 1.0 0.313271 0.05687999999999999 0.315967 1.0000\n Sn Sn27 1.0 0.686729 0.9431199999999998 0.684033 1.0000\n Sn Sn28 1.0 0.187724 0.44426499999999997 0.185014 1.0000\n Sn Sn29 1.0 0.555735 0.812276 0.8149859999999999 1.0000\n Sn Sn30 1.0 0.05688 0.313271 0.315967 1.0000\n Sn Sn31 1.0 0.94312 0.686729 0.684033 1.0000\n Sn Sn32 1.0 0.44426499999999997 0.187724 0.185014 1.0000\n Sn Sn33 1.0 0.055203000000000016 0.316713 0.685175 1.0000\n Sn Sn34 1.0 0.554759 0.8175569999999999 0.186958 1.0000\n Sn Sn35 1.0 0.445241 0.182443 0.8130419999999998 1.0000\n Sn Sn36 1.0 0.9447969999999999 0.683287 0.314825 1.0000\n Sn Sn37 1.0 0.18244299999999997 0.445241 0.8130419999999998 1.0000\n Sn Sn38 1.0 0.6832870000000001 0.9447969999999999 0.314825 1.0000\n Sn Sn39 1.0 0.316713 0.055202999999999995 0.685175 1.0000\n Sn Sn40 1.0 0.817557 0.554759 0.186958 1.0000\n Sn Sn41 1.0 0.129671 0.129671 0.501764 1.0000\n Sn Sn42 1.0 0.6283690000000001 0.628369 0.0022809999999999996 1.0000\n Sn Sn43 1.0 0.37163100000000004 0.37163099999999993 0.9977189999999999 1.0000\n Sn Sn44 1.0 0.8703290000000001 0.8703289999999999 0.49823599999999996 1.0000\n Sn Sn45 1.0 0.001552 0.001552 0.630366 1.0000\n Sn Sn46 1.0 0.500767 0.500767 0.130717 1.0000\n Sn Sn47 1.0 0.4992329999999999 0.499233 0.869283 1.0000\n Sn Sn48 1.0 0.9984479999999999 0.998448 0.36963399999999996 1.0000\n Sn Sn49 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd9Ni24Sn49Hf\n_chemical_formula_sum \"Nd9 Ni24 Sn49 Hf1\"\n_cell_length_a 10.40052865\n_cell_length_b 10.40052865\n_cell_length_c 17.11282481\n_cell_angle_alpha 89.88282626\n_cell_angle_beta 89.88282626\n_cell_angle_gamma 70.72407511\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.75046 0.249757 0.750406 1.0000\n Nd Nd2 1.0 0.24953999999999998 0.750243 0.24959399999999998 1.0000\n Nd Nd3 1.0 2.1349357556457604e-17 0.4999999999999999 0.0 1.0000\n Nd Nd4 1.0 0.4999999999999999 1.7669756615857493e-19 0.4999999999999999 1.0000\n Nd Nd5 1.0 2.1349357556457604e-17 0.4999999999999999 0.4999999999999999 1.0000\n Nd Nd6 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd7 1.0 0.24975699999999998 0.75046 0.750406 1.0000\n Nd Nd8 1.0 0.7502430000000001 0.24953999999999998 0.24959399999999998 1.0000\n Nd Nd9 1.0 0.0 0.0 0.0 1.0000\n Ni Ni1 1.0 0.7426299999999999 0.097168 0.579739 1.0000\n Ni Ni2 1.0 0.24272499999999997 0.598312 0.079182 1.0000\n Ni Ni3 1.0 0.757275 0.401688 0.9208179999999999 1.0000\n Ni Ni4 1.0 0.25737000000000004 0.9028319999999997 0.420261 1.0000\n Ni Ni5 1.0 0.09716800000000003 0.74263 0.579739 1.0000\n Ni Ni6 1.0 0.598312 0.242725 0.079182 1.0000\n Ni Ni7 1.0 0.40168799999999993 0.757275 0.9208179999999999 1.0000\n Ni Ni8 1.0 0.902832 0.25737 0.420261 1.0000\n Ni Ni9 1.0 0.679967 0.9982569999999998 0.8391659999999997 1.0000\n Ni Ni10 1.0 0.179176 0.49944999999999995 0.338692 1.0000\n Ni Ni11 1.0 0.820824 0.50055 0.661308 1.0000\n Ni Ni12 1.0 0.320033 0.0017430000000000002 0.16083399999999998 1.0000\n Ni Ni13 1.0 0.50055 0.820824 0.661308 1.0000\n Ni Ni14 1.0 0.0017429999999999974 0.320033 0.16083399999999998 1.0000\n Ni Ni15 1.0 0.998257 0.6799669999999999 0.8391659999999997 1.0000\n Ni Ni16 1.0 0.49945 0.179176 0.338692 1.0000\n Ni Ni17 1.0 0.239899 0.23989899999999997 0.919229 1.0000\n Ni Ni18 1.0 0.740761 0.740761 0.419291 1.0000\n Ni Ni19 1.0 0.259239 0.259239 0.580709 1.0000\n Ni Ni20 1.0 0.7601009999999999 0.760101 0.080771 1.0000\n Ni Ni21 1.0 0.41852300000000003 0.418523 0.740866 1.0000\n Ni Ni22 1.0 0.9181849999999999 0.918185 0.23974499999999999 1.0000\n Ni Ni23 1.0 0.08181500000000001 0.081815 0.760255 1.0000\n Ni Ni24 1.0 0.5814770000000001 0.581477 0.2591339999999999 1.0000\n Sn Sn1 1.0 0.504172 0.251569 0.622693 1.0000\n Sn Sn2 1.0 0.002847000000000015 0.740119 0.128802 1.0000\n Sn Sn3 1.0 0.997153 0.2598809999999999 0.871198 1.0000\n Sn Sn4 1.0 0.495828 0.748431 0.377307 1.0000\n Sn Sn5 1.0 0.251569 0.504172 0.622693 1.0000\n Sn Sn6 1.0 0.7401189999999999 0.0028469999999999993 0.128802 1.0000\n Sn Sn7 1.0 0.25988099999999986 0.997153 0.871198 1.0000\n Sn Sn8 1.0 0.748431 0.495828 0.377307 1.0000\n Sn Sn9 1.0 0.680638 0.189028 0.935326 1.0000\n Sn Sn10 1.0 0.19121000000000002 0.682744 0.436682 1.0000\n Sn Sn11 1.0 0.80879 0.317256 0.563318 1.0000\n Sn Sn12 1.0 0.319362 0.810972 0.06467399999999998 1.0000\n Sn Sn13 1.0 0.317256 0.80879 0.563318 1.0000\n Sn Sn14 1.0 0.810972 0.319362 0.06467399999999998 1.0000\n Sn Sn15 1.0 0.18902800000000006 0.6806379999999999 0.935326 1.0000\n Sn Sn16 1.0 0.682744 0.19120999999999996 0.436682 1.0000\n Sn Sn17 1.0 0.684247 0.684247 0.558762 1.0000\n Sn Sn18 1.0 0.193489 0.193489 0.062503 1.0000\n Sn Sn19 1.0 0.806511 0.806511 0.937497 1.0000\n Sn Sn20 1.0 0.31575300000000006 0.31575299999999995 0.441238 1.0000\n Sn Sn21 1.0 0.5594850000000001 0.5594849999999999 0.686235 1.0000\n Sn Sn22 1.0 0.06240299999999999 0.062403 0.192838 1.0000\n Sn Sn23 1.0 0.937597 0.937597 0.807162 1.0000\n Sn Sn24 1.0 0.440515 0.440515 0.313765 1.0000\n Sn Sn25 1.0 0.812276 0.555735 0.8149859999999999 1.0000\n Sn Sn26 1.0 0.313271 0.05687999999999999 0.315967 1.0000\n Sn Sn27 1.0 0.686729 0.9431199999999998 0.684033 1.0000\n Sn Sn28 1.0 0.187724 0.44426499999999997 0.185014 1.0000\n Sn Sn29 1.0 0.555735 0.812276 0.8149859999999999 1.0000\n Sn Sn30 1.0 0.05688 0.313271 0.315967 1.0000\n Sn Sn31 1.0 0.94312 0.686729 0.684033 1.0000\n Sn Sn32 1.0 0.44426499999999997 0.187724 0.185014 1.0000\n Sn Sn33 1.0 0.055203000000000016 0.316713 0.685175 1.0000\n Sn Sn34 1.0 0.554759 0.8175569999999999 0.186958 1.0000\n Sn Sn35 1.0 0.445241 0.182443 0.8130419999999998 1.0000\n Sn Sn36 1.0 0.9447969999999999 0.683287 0.314825 1.0000\n Sn Sn37 1.0 0.18244299999999997 0.445241 0.8130419999999998 1.0000\n Sn Sn38 1.0 0.6832870000000001 0.9447969999999999 0.314825 1.0000\n Sn Sn39 1.0 0.316713 0.055202999999999995 0.685175 1.0000\n Sn Sn40 1.0 0.817557 0.554759 0.186958 1.0000\n Sn Sn41 1.0 0.129671 0.129671 0.501764 1.0000\n Sn Sn42 1.0 0.6283690000000001 0.628369 0.0022809999999999996 1.0000\n Sn Sn43 1.0 0.37163100000000004 0.37163099999999993 0.9977189999999999 1.0000\n Sn Sn44 1.0 0.8703290000000001 0.8703289999999999 0.49823599999999996 1.0000\n Sn Sn45 1.0 0.001552 0.001552 0.630366 1.0000\n Sn Sn46 1.0 0.500767 0.500767 0.130717 1.0000\n Sn Sn47 1.0 0.4992329999999999 0.499233 0.869283 1.0000\n Sn Sn48 1.0 0.9984479999999999 0.998448 0.36963399999999996 1.0000\n Sn Sn49 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Hf Hf1 1.0 0.31867473599999996 0.31867473599999996 0.96616602 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "38fe41b5-a5c5-4a66-8485-f8d958f06e41", "mp_id": "mp-1022621", "action_prompt": "Insert a Eu atom in the line between atoms at indices 9 and 10, and the inserted atom must be 1.30 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2\n_chemical_formula_sum \"Mg12 Zn2 Cu2\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg12Zn2Cu2Eu\n_chemical_formula_sum \"Mg12 Zn2 Cu2 Eu1\"\n_cell_length_a 4.944464\n_cell_length_b 5.998818\n_cell_length_c 10.550665\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.259017 0.088708 1.0000\n Mg Mg2 1.0 0.0 0.740983 0.088708 1.0000\n Mg Mg3 1.0 0.0 0.0 0.332147 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.7448060000000001 0.41296 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.255194 0.41296 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.0 0.16727 1.0000\n Mg Mg7 1.0 0.0 0.759017 0.588708 1.0000\n Mg Mg8 1.0 0.0 0.240983 0.588708 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.832147 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.244806 0.91296 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.7551939999999999 0.91296 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.49999999999999994 0.66727 1.0000\n Zn Zn1 1.0 0.0 0.49999999999999994 0.331685 1.0000\n Zn Zn2 1.0 0.0 0.0 0.8316850000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.16556 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.66556 1.0000\n Eu Eu1 1.0 0.4999999999999999 0.46121051199999996 0.91296 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f5ba4520-7a6b-4e5e-aeac-3fa071d79d17", "mp_id": "mp-1195048", "action_prompt": "Insert a W atom in the line between atoms at indices 51 and 35, and the inserted atom must be 0.98 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2Ca2Mn6Si10H2O30\n_chemical_formula_sum \"Na2 Ca2 Mn6 Si10 H2 O30\"\n_cell_length_a 6.88200997\n_cell_length_b 7.80432588\n_cell_length_c 12.1280066\n_cell_angle_alpha 110.93483247\n_cell_angle_beta 84.50278834\n_cell_angle_gamma 94.31812245\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.36203700000000005 0.526877 0.860579 1.0000\n Na Na2 1.0 0.6379630000000003 0.473123 0.139421 1.0000\n Ca Ca1 1.0 0.281361 0.70645 0.474977 1.0000\n Ca Ca2 1.0 0.7186390000000001 0.29355 0.525023 1.0000\n Mn Mn1 1.0 0.13361100000000004 0.8641469999999997 0.056406 1.0000\n Mn Mn2 1.0 0.866389 0.13585299999999997 0.943594 1.0000\n Mn Mn3 1.0 0.063025 0.939628 0.348611 1.0000\n Mn Mn4 1.0 0.9369750000000001 0.06037199999999999 0.651389 1.0000\n Mn Mn5 1.0 0.17092100000000007 0.8101939999999996 0.7663419999999999 1.0000\n Mn Mn6 1.0 0.829079 0.189806 0.233658 1.0000\n Si Si1 1.0 0.3564720000000003 0.20689999999999975 0.9456169999999999 1.0000\n Si Si2 1.0 0.6435280000000003 0.7931 0.054382999999999994 1.0000\n Si Si3 1.0 0.4228770000000001 0.129617 0.673431 1.0000\n Si Si4 1.0 0.577123 0.8703829999999999 0.326569 1.0000\n Si Si5 1.0 0.21470800000000007 0.3555639999999998 0.551454 1.0000\n Si Si6 1.0 0.7852920000000002 0.6444359999999997 0.448546 1.0000\n Si Si7 1.0 0.299025 0.273818 0.278564 1.0000\n Si Si8 1.0 0.700975 0.7261819999999997 0.721436 1.0000\n Si Si9 1.0 0.11979600000000004 0.487952 0.146373 1.0000\n Si Si10 1.0 0.8802040000000002 0.512048 0.853627 1.0000\n H H1 1.0 0.47785000000000005 0.8195379999999995 0.8914249999999999 1.0000\n H H2 1.0 0.52215 0.180462 0.108575 1.0000\n O O1 1.0 0.5558680000000001 0.17871599999999982 0.998751 1.0000\n O O2 1.0 0.44413200000000036 0.821284 0.001249 1.0000\n O O3 1.0 0.178692 0.053068 0.936559 1.0000\n O O4 1.0 0.821308 0.946932 0.063441 1.0000\n O O5 1.0 0.418249 0.232917 0.817977 1.0000\n O O6 1.0 0.5817510000000004 0.7670829999999996 0.182023 1.0000\n O O7 1.0 0.249173 0.9703909999999999 0.647038 1.0000\n O O8 1.0 0.750827 0.02960900000000002 0.352962 1.0000\n O O9 1.0 0.35893700000000023 0.9242509999999997 0.383226 1.0000\n O O10 1.0 0.6410630000000004 0.07574899999999998 0.616774 1.0000\n O O11 1.0 0.37802600000000014 0.302064 0.626048 1.0000\n O O12 1.0 0.621974 0.697936 0.37395199999999995 1.0000\n O O13 1.0 0.16723500000000005 0.5697 0.611298 1.0000\n O O14 1.0 0.8327650000000001 0.4303 0.388703 1.0000\n O O15 1.0 0.032795000000000005 0.20592300000000008 0.529975 1.0000\n O O16 1.0 0.9672050000000002 0.794077 0.4700250000000001 1.0000\n O O17 1.0 0.335359 0.34561 0.421172 1.0000\n O O18 1.0 0.664641 0.6543899999999997 0.578828 1.0000\n O O19 1.0 0.134165 0.10766000000000006 0.23657100000000003 1.0000\n O O20 1.0 0.865835 0.89234 0.763429 1.0000\n O O21 1.0 0.4861590000000001 0.7827910000000001 0.7923760000000001 1.0000\n O O22 1.0 0.513841 0.21720899999999993 0.20762399999999998 1.0000\n O O23 1.0 0.2353300000000001 0.46272099999999994 0.257782 1.0000\n O O24 1.0 0.7646700000000003 0.537279 0.742218 1.0000\n O O25 1.0 0.07665 0.702333 0.176885 1.0000\n O O26 1.0 0.9233500000000002 0.2976669999999999 0.8231149999999999 1.0000\n O O27 1.0 0.06990400000000001 0.65493 0.880593 1.0000\n O O28 1.0 0.930096 0.34507 0.11940699999999999 1.0000\n O O29 1.0 0.282226 0.41609399999999996 0.029648 1.0000\n O O30 1.0 0.7177740000000004 0.5839059999999997 0.970352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2Ca2Mn6Si10H2O30W\n_chemical_formula_sum \"Na2 Ca2 Mn6 Si10 H2 O30 W1\"\n_cell_length_a 6.88200997\n_cell_length_b 7.80432588\n_cell_length_c 12.1280066\n_cell_angle_alpha 110.93483247\n_cell_angle_beta 84.50278834\n_cell_angle_gamma 94.31812245\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.36203700000000005 0.526877 0.860579 1.0000\n Na Na2 1.0 0.6379630000000003 0.473123 0.139421 1.0000\n Ca Ca1 1.0 0.281361 0.70645 0.474977 1.0000\n Ca Ca2 1.0 0.7186390000000001 0.29355 0.525023 1.0000\n Mn Mn1 1.0 0.13361100000000004 0.8641469999999997 0.056406 1.0000\n Mn Mn2 1.0 0.866389 0.13585299999999997 0.943594 1.0000\n Mn Mn3 1.0 0.063025 0.939628 0.348611 1.0000\n Mn Mn4 1.0 0.9369750000000001 0.06037199999999999 0.651389 1.0000\n Mn Mn5 1.0 0.17092100000000007 0.8101939999999996 0.7663419999999999 1.0000\n Mn Mn6 1.0 0.829079 0.189806 0.233658 1.0000\n Si Si1 1.0 0.3564720000000003 0.20689999999999975 0.9456169999999999 1.0000\n Si Si2 1.0 0.6435280000000003 0.7931 0.054382999999999994 1.0000\n Si Si3 1.0 0.4228770000000001 0.129617 0.673431 1.0000\n Si Si4 1.0 0.577123 0.8703829999999999 0.326569 1.0000\n Si Si5 1.0 0.21470800000000007 0.3555639999999998 0.551454 1.0000\n Si Si6 1.0 0.7852920000000002 0.6444359999999997 0.448546 1.0000\n Si Si7 1.0 0.299025 0.273818 0.278564 1.0000\n Si Si8 1.0 0.700975 0.7261819999999997 0.721436 1.0000\n Si Si9 1.0 0.11979600000000004 0.487952 0.146373 1.0000\n Si Si10 1.0 0.8802040000000002 0.512048 0.853627 1.0000\n H H1 1.0 0.47785000000000005 0.8195379999999995 0.8914249999999999 1.0000\n H H2 1.0 0.52215 0.180462 0.108575 1.0000\n O O1 1.0 0.5558680000000001 0.17871599999999982 0.998751 1.0000\n O O2 1.0 0.44413200000000036 0.821284 0.001249 1.0000\n O O3 1.0 0.178692 0.053068 0.936559 1.0000\n O O4 1.0 0.821308 0.946932 0.063441 1.0000\n O O5 1.0 0.418249 0.232917 0.817977 1.0000\n O O6 1.0 0.5817510000000004 0.7670829999999996 0.182023 1.0000\n O O7 1.0 0.249173 0.9703909999999999 0.647038 1.0000\n O O8 1.0 0.750827 0.02960900000000002 0.352962 1.0000\n O O9 1.0 0.35893700000000023 0.9242509999999997 0.383226 1.0000\n O O10 1.0 0.6410630000000004 0.07574899999999998 0.616774 1.0000\n O O11 1.0 0.37802600000000014 0.302064 0.626048 1.0000\n O O12 1.0 0.621974 0.697936 0.37395199999999995 1.0000\n O O13 1.0 0.16723500000000005 0.5697 0.611298 1.0000\n O O14 1.0 0.8327650000000001 0.4303 0.388703 1.0000\n O O15 1.0 0.032795000000000005 0.20592300000000008 0.529975 1.0000\n O O16 1.0 0.9672050000000002 0.794077 0.4700250000000001 1.0000\n O O17 1.0 0.335359 0.34561 0.421172 1.0000\n O O18 1.0 0.664641 0.6543899999999997 0.578828 1.0000\n O O19 1.0 0.134165 0.10766000000000006 0.23657100000000003 1.0000\n O O20 1.0 0.865835 0.89234 0.763429 1.0000\n O O21 1.0 0.4861590000000001 0.7827910000000001 0.7923760000000001 1.0000\n O O22 1.0 0.513841 0.21720899999999993 0.20762399999999998 1.0000\n O O23 1.0 0.2353300000000001 0.46272099999999994 0.257782 1.0000\n O O24 1.0 0.7646700000000003 0.537279 0.742218 1.0000\n O O25 1.0 0.07665 0.702333 0.176885 1.0000\n O O26 1.0 0.9233500000000002 0.2976669999999999 0.8231149999999999 1.0000\n O O27 1.0 0.06990400000000001 0.65493 0.880593 1.0000\n O O28 1.0 0.930096 0.34507 0.11940699999999999 1.0000\n O O29 1.0 0.282226 0.41609399999999996 0.029648 1.0000\n O O30 1.0 0.7177740000000004 0.5839059999999997 0.970352 1.0000\n W W1 1.0 0.7345626860000004 0.5614795239999998 0.8854312460000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a713c0a5-2f5e-429c-85c6-4c1a2fc8f06c", "mp_id": "mp-1520689", "action_prompt": "Insert a Ge atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.89 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaSrTi4O12\n_chemical_formula_sum \"Ba1 Sr1 Ti4 O12\"\n_cell_length_a 5.5757866\n_cell_length_b 5.5757866\n_cell_length_c 7.87964887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.74800589 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.25199411 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.0 0.74800589 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25199411 1.0000\n O O1 1.0 0.24725228999999999 0.24725228999999999 0.74521938 1.0000\n O O2 1.0 0.24725228999999999 0.24725228999999999 0.2547806200000001 1.0000\n O O3 1.0 0.75274771 0.75274771 0.74521938 1.0000\n O O4 1.0 0.75274771 0.75274771 0.2547806200000001 1.0000\n O O5 1.0 0.75274771 0.24725228999999999 0.74521938 1.0000\n O O6 1.0 0.75274771 0.24725228999999999 0.2547806200000001 1.0000\n O O7 1.0 0.24725228999999999 0.75274771 0.74521938 1.0000\n O O8 1.0 0.24725228999999999 0.75274771 0.2547806200000001 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaSrTi4O12Ge\n_chemical_formula_sum \"Ba1 Sr1 Ti4 O12 Ge1\"\n_cell_length_a 5.5757866\n_cell_length_b 5.5757866\n_cell_length_c 7.87964887\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Sr Sr1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.74800589 1.0000\n Ti Ti2 1.0 0.0 0.4999999999999999 0.25199411 1.0000\n Ti Ti3 1.0 0.4999999999999999 0.0 0.74800589 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25199411 1.0000\n O O1 1.0 0.24725228999999999 0.24725228999999999 0.74521938 1.0000\n O O2 1.0 0.24725228999999999 0.24725228999999999 0.2547806200000001 1.0000\n O O3 1.0 0.75274771 0.75274771 0.74521938 1.0000\n O O4 1.0 0.75274771 0.75274771 0.2547806200000001 1.0000\n O O5 1.0 0.75274771 0.24725228999999999 0.74521938 1.0000\n O O6 1.0 0.75274771 0.24725228999999999 0.2547806200000001 1.0000\n O O7 1.0 0.24725228999999999 0.75274771 0.74521938 1.0000\n O O8 1.0 0.24725228999999999 0.75274771 0.2547806200000001 1.0000\n O O9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O12 1.0 0.4999999999999999 0.0 0.0 1.0000\n Ge Ge1 1.0 0.66757173173 0.16392826827 0.42099753599000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "98404fff-51a2-4e46-a3c3-1094061124d4", "mp_id": "mp-1208808", "action_prompt": "Insert a Rb atom in the line between atoms at indices 8 and 2, and the inserted atom must be 4.18 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Li2Te2O12\n_chemical_formula_sum \"Sr4 Li2 Te2 O12\"\n_cell_length_a 5.679665\n_cell_length_b 5.67929352\n_cell_length_c 8.070007170000002\n_cell_angle_alpha 90.08535325\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.500985 0.00228 0.749944 1.0000\n Sr Sr2 1.0 0.4990149999999999 0.99772 0.250056 1.0000\n Sr Sr3 1.0 0.000985 0.49771999999999994 0.7500559999999996 1.0000\n Sr Sr4 1.0 0.999015 0.50228 0.24994399999999997 1.0000\n Li Li1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7764489999999997 0.743187 0.9958829999999999 1.0000\n O O2 1.0 0.223551 0.256813 0.004117 1.0000\n O O3 1.0 0.276449 0.756813 0.504117 1.0000\n O O4 1.0 0.723551 0.243187 0.495883 1.0000\n O O5 1.0 0.256406 0.776077 0.996713 1.0000\n O O6 1.0 0.743594 0.223923 0.003287 1.0000\n O O7 1.0 0.7564059999999999 0.723923 0.503287 1.0000\n O O8 1.0 0.24359399999999998 0.276077 0.49671299999999996 1.0000\n O O9 1.0 0.9998969999999999 0.008689 0.7605589999999997 1.0000\n O O10 1.0 0.00010299999999999997 0.991311 0.239441 1.0000\n O O11 1.0 0.499897 0.491311 0.739441 1.0000\n O O12 1.0 0.5001029999999999 0.508689 0.260559 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Li2Te2O12Rb\n_chemical_formula_sum \"Sr4 Li2 Te2 O12 Rb1\"\n_cell_length_a 5.679665\n_cell_length_b 5.67929352\n_cell_length_c 8.070007170000002\n_cell_angle_alpha 90.08535325\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.500985 0.00228 0.749944 1.0000\n Sr Sr2 1.0 0.4990149999999999 0.99772 0.250056 1.0000\n Sr Sr3 1.0 0.000985 0.49771999999999994 0.7500559999999996 1.0000\n Sr Sr4 1.0 0.999015 0.50228 0.24994399999999997 1.0000\n Li Li1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li2 1.0 0.49999999999999983 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.0 0.0 0.0 1.0000\n Te Te2 1.0 0.49999999999999983 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7764489999999997 0.743187 0.9958829999999999 1.0000\n O O2 1.0 0.223551 0.256813 0.004117 1.0000\n O O3 1.0 0.276449 0.756813 0.504117 1.0000\n O O4 1.0 0.723551 0.243187 0.495883 1.0000\n O O5 1.0 0.256406 0.776077 0.996713 1.0000\n O O6 1.0 0.743594 0.223923 0.003287 1.0000\n O O7 1.0 0.7564059999999999 0.723923 0.503287 1.0000\n O O8 1.0 0.24359399999999998 0.276077 0.49671299999999996 1.0000\n O O9 1.0 0.9998969999999999 0.008689 0.7605589999999997 1.0000\n O O10 1.0 0.00010299999999999997 0.991311 0.239441 1.0000\n O O11 1.0 0.499897 0.491311 0.739441 1.0000\n O O12 1.0 0.5001029999999999 0.508689 0.260559 1.0000\n Rb Rb1 1.0 0.13203841599999996 0.539203923 0.7916007629999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "607ff26f-4bb9-4332-adb2-55cd7f898dc5", "mp_id": "mp-649415", "action_prompt": "Insert a At atom in the line between atoms at indices 22 and 25, and the inserted atom must be 2.21 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Bi4N4Cl12O12\n_chemical_formula_sum \"K4 Bi4 N4 Cl12 O12\"\n_cell_length_a 8.531401\n_cell_length_b 10.022379\n_cell_length_c 10.45207687\n_cell_angle_alpha 67.52483892000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.584988 0.642872 0.194526 1.0000\n K K2 1.0 0.4150119999999999 0.357128 0.805474 1.0000\n K K3 1.0 0.9150119999999998 0.6428720000000001 0.694526 1.0000\n K K4 1.0 0.084988 0.35712799999999995 0.305474 1.0000\n Bi Bi1 1.0 0.080304 0.863734 0.223011 1.0000\n Bi Bi2 1.0 0.580304 0.136266 0.276989 1.0000\n Bi Bi3 1.0 0.9196959999999996 0.13626599999999994 0.776989 1.0000\n Bi Bi4 1.0 0.419696 0.863734 0.723011 1.0000\n N N1 1.0 0.7797079999999998 0.3249 0.942792 1.0000\n N N2 1.0 0.720292 0.3249000000000001 0.442792 1.0000\n N N3 1.0 0.2202919999999999 0.6751 0.057208 1.0000\n N N4 1.0 0.27970799999999985 0.6751 0.557208 1.0000\n Cl Cl1 1.0 0.592113 0.64908 0.871468 1.0000\n Cl Cl2 1.0 0.8715489999999997 0.864343 0.033091 1.0000\n Cl Cl3 1.0 0.09211299999999996 0.35092 0.628532 1.0000\n Cl Cl4 1.0 0.628451 0.864343 0.533091 1.0000\n Cl Cl5 1.0 0.438855 0.9585690000000001 0.190954 1.0000\n Cl Cl6 1.0 0.12845099999999993 0.13565699999999997 0.966909 1.0000\n Cl Cl7 1.0 0.561145 0.04143099999999999 0.809046 1.0000\n Cl Cl8 1.0 0.371549 0.13565700000000003 0.46690899999999996 1.0000\n Cl Cl9 1.0 0.907887 0.6490800000000001 0.371468 1.0000\n Cl Cl10 1.0 0.938855 0.04143100000000001 0.309046 1.0000\n Cl Cl11 1.0 0.061145 0.9585690000000001 0.690954 1.0000\n Cl Cl12 1.0 0.40788699999999994 0.35091999999999995 0.128532 1.0000\n O O1 1.0 0.266918 0.6501820000000001 0.688779 1.0000\n O O2 1.0 0.20537699999999992 0.7837420000000002 0.474294 1.0000\n O O3 1.0 0.7669179999999997 0.349818 0.811221 1.0000\n O O4 1.0 0.1375949999999999 0.59484 0.019203 1.0000\n O O5 1.0 0.29462299999999986 0.783742 0.974294 1.0000\n O O6 1.0 0.794623 0.21625799999999998 0.525706 1.0000\n O O7 1.0 0.36240499999999987 0.5948400000000001 0.519203 1.0000\n O O8 1.0 0.862405 0.40516000000000013 0.9807969999999999 1.0000\n O O9 1.0 0.7053769999999997 0.21625800000000003 0.025706 1.0000\n O O10 1.0 0.233082 0.6501820000000001 0.188779 1.0000\n O O11 1.0 0.6375949999999997 0.40516 0.480797 1.0000\n O O12 1.0 0.733082 0.34981799999999996 0.311221 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Bi4N4Cl12O12At\n_chemical_formula_sum \"K4 Bi4 N4 Cl12 O12 At1\"\n_cell_length_a 8.531401\n_cell_length_b 10.022379\n_cell_length_c 10.45207687\n_cell_angle_alpha 67.52483892000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.584988 0.642872 0.194526 1.0000\n K K2 1.0 0.4150119999999999 0.357128 0.805474 1.0000\n K K3 1.0 0.9150119999999998 0.6428720000000001 0.694526 1.0000\n K K4 1.0 0.084988 0.35712799999999995 0.305474 1.0000\n Bi Bi1 1.0 0.080304 0.863734 0.223011 1.0000\n Bi Bi2 1.0 0.580304 0.136266 0.276989 1.0000\n Bi Bi3 1.0 0.9196959999999996 0.13626599999999994 0.776989 1.0000\n Bi Bi4 1.0 0.419696 0.863734 0.723011 1.0000\n N N1 1.0 0.7797079999999998 0.3249 0.942792 1.0000\n N N2 1.0 0.720292 0.3249000000000001 0.442792 1.0000\n N N3 1.0 0.2202919999999999 0.6751 0.057208 1.0000\n N N4 1.0 0.27970799999999985 0.6751 0.557208 1.0000\n Cl Cl1 1.0 0.592113 0.64908 0.871468 1.0000\n Cl Cl2 1.0 0.8715489999999997 0.864343 0.033091 1.0000\n Cl Cl3 1.0 0.09211299999999996 0.35092 0.628532 1.0000\n Cl Cl4 1.0 0.628451 0.864343 0.533091 1.0000\n Cl Cl5 1.0 0.438855 0.9585690000000001 0.190954 1.0000\n Cl Cl6 1.0 0.12845099999999993 0.13565699999999997 0.966909 1.0000\n Cl Cl7 1.0 0.561145 0.04143099999999999 0.809046 1.0000\n Cl Cl8 1.0 0.371549 0.13565700000000003 0.46690899999999996 1.0000\n Cl Cl9 1.0 0.907887 0.6490800000000001 0.371468 1.0000\n Cl Cl10 1.0 0.938855 0.04143100000000001 0.309046 1.0000\n Cl Cl11 1.0 0.061145 0.9585690000000001 0.690954 1.0000\n Cl Cl12 1.0 0.40788699999999994 0.35091999999999995 0.128532 1.0000\n O O1 1.0 0.266918 0.6501820000000001 0.688779 1.0000\n O O2 1.0 0.20537699999999992 0.7837420000000002 0.474294 1.0000\n O O3 1.0 0.7669179999999997 0.349818 0.811221 1.0000\n O O4 1.0 0.1375949999999999 0.59484 0.019203 1.0000\n O O5 1.0 0.29462299999999986 0.783742 0.974294 1.0000\n O O6 1.0 0.794623 0.21625799999999998 0.525706 1.0000\n O O7 1.0 0.36240499999999987 0.5948400000000001 0.519203 1.0000\n O O8 1.0 0.862405 0.40516000000000013 0.9807969999999999 1.0000\n O O9 1.0 0.7053769999999997 0.21625800000000003 0.025706 1.0000\n O O10 1.0 0.233082 0.6501820000000001 0.188779 1.0000\n O O11 1.0 0.6375949999999997 0.40516 0.480797 1.0000\n O O12 1.0 0.733082 0.34981799999999996 0.311221 1.0000\n At At1 1.0 0.15056883999999995 0.85017626 0.5566248 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75571c09-1631-4e8b-aee5-4fb33a7037ef", "mp_id": "mp-540267", "action_prompt": "Insert a Sb atom in the line between atoms at indices 7 and 16, and the inserted atom must be 2.91 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2P4O14\n_chemical_formula_sum \"Cr2 P4 O14\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2P4O14Sb\n_chemical_formula_sum \"Cr2 P4 O14 Sb1\"\n_cell_length_a 6.335876\n_cell_length_b 6.415262979999999\n_cell_length_c 6.90502087\n_cell_angle_alpha 89.08847891\n_cell_angle_beta 113.74398703\n_cell_angle_gamma 94.57539448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.09813300000000003 0.35680899999999993 0.206995 1.0000\n Cr Cr2 1.0 0.9018670000000003 0.6431909999999998 0.7930050000000003 1.0000\n P P1 1.0 0.336983 0.611895 0.6503300000000001 1.0000\n P P2 1.0 0.663017 0.3881049999999999 0.34967 1.0000\n P P3 1.0 0.227952 0.862963 0.248625 1.0000\n P P4 1.0 0.7720480000000001 0.137037 0.7513750000000002 1.0000\n O O1 1.0 0.40604 0.3874679999999999 0.20558 1.0000\n O O2 1.0 0.5687790000000004 0.100882 0.8129910000000002 1.0000\n O O3 1.0 0.431221 0.8991179999999999 0.18700900000000004 1.0000\n O O4 1.0 0.907296 0.94442 0.7772860000000001 1.0000\n O O5 1.0 0.305109 0.805684 0.49249200000000004 1.0000\n O O6 1.0 0.20794400000000002 0.6478489999999998 0.788885 1.0000\n O O7 1.0 0.061809 0.668713 0.123404 1.0000\n O O8 1.0 0.5939600000000003 0.612532 0.7944200000000002 1.0000\n O O9 1.0 0.694891 0.194316 0.5075080000000001 1.0000\n O O10 1.0 0.240988 0.413288 0.51184 1.0000\n O O11 1.0 0.09270400000000002 0.05558 0.222714 1.0000\n O O12 1.0 0.9381910000000002 0.331287 0.876596 1.0000\n O O13 1.0 0.792056 0.35215099999999994 0.211115 1.0000\n O O14 1.0 0.7590120000000001 0.586712 0.48816 1.0000\n Sb Sb1 1.0 0.2207681750000001 0.06776623799999999 0.3814985130000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "47857550-9793-4fdb-ad23-967f41640ef0", "mp_id": "mp-21322", "action_prompt": "Insert a Ar atom in the line between atoms at indices 5 and 1, and the inserted atom must be 1.56 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural V2Pb3O8\n_chemical_formula_sum \"V2 Pb3 O8\"\n_cell_length_a 7.54608979\n_cell_length_b 7.546089790000001\n_cell_length_c 7.54609002\n_cell_angle_alpha 45.30973056999999\n_cell_angle_beta 45.309730570000006\n_cell_angle_gamma 45.309734139999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.595523 0.5955230000000002 0.595523 1.0000\n V V2 1.0 0.40447700000000003 0.404477 0.404477 1.0000\n Pb Pb1 1.0 0.7991079999999998 0.7991080000000003 0.799108 1.0000\n Pb Pb2 1.0 0.2008919999999999 0.20089200000000004 0.200892 1.0000\n Pb Pb3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6804089999999999 0.6804090000000005 0.680409 1.0000\n O O2 1.0 0.3195910000000001 0.3195910000000001 0.319591 1.0000\n O O3 1.0 0.731888 0.731888 0.237828 1.0000\n O O4 1.0 0.23782800000000004 0.731888 0.731888 1.0000\n O O5 1.0 0.731888 0.237828 0.731888 1.0000\n O O6 1.0 0.7621720000000002 0.268112 0.268112 1.0000\n O O7 1.0 0.26811200000000013 0.268112 0.762172 1.0000\n O O8 1.0 0.26811200000000013 0.7621720000000001 0.268112 1.0000\n", "output": "data_image0\n_chemical_formula_structural V2Pb3O8Ar\n_chemical_formula_sum \"V2 Pb3 O8 Ar1\"\n_cell_length_a 7.54608979\n_cell_length_b 7.546089790000001\n_cell_length_c 7.54609002\n_cell_angle_alpha 45.30973056999999\n_cell_angle_beta 45.309730570000006\n_cell_angle_gamma 45.309734139999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.595523 0.5955230000000002 0.595523 1.0000\n V V2 1.0 0.40447700000000003 0.404477 0.404477 1.0000\n Pb Pb1 1.0 0.7991079999999998 0.7991080000000003 0.799108 1.0000\n Pb Pb2 1.0 0.2008919999999999 0.20089200000000004 0.200892 1.0000\n Pb Pb3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6804089999999999 0.6804090000000005 0.680409 1.0000\n O O2 1.0 0.3195910000000001 0.3195910000000001 0.319591 1.0000\n O O3 1.0 0.731888 0.731888 0.237828 1.0000\n O O4 1.0 0.23782800000000004 0.731888 0.731888 1.0000\n O O5 1.0 0.731888 0.237828 0.731888 1.0000\n O O6 1.0 0.7621720000000002 0.268112 0.268112 1.0000\n O O7 1.0 0.26811200000000013 0.268112 0.762172 1.0000\n O O8 1.0 0.26811200000000013 0.7621720000000001 0.268112 1.0000\n Ar Ar1 1.0 0.6034239720000002 0.6034239720000002 0.603423972 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1fd72c45-e329-4566-8416-3a38c9238ed4", "mp_id": "mp-685444", "action_prompt": "Insert a Tb atom in the line between atoms at indices 58 and 24, and the inserted atom must be 3.41 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg11Fe30O56\n_chemical_formula_sum \"Mg11 Fe30 O56\"\n_cell_length_a 6.019515\n_cell_length_b 6.024068190000001\n_cell_length_c 34.58633018\n_cell_angle_alpha 85.08342474\n_cell_angle_beta 85.01700373\n_cell_angle_gamma 60.03193310000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.571663 0.570794 0.786206 1.0000\n Mg Mg2 1.0 0.07128999999999994 0.5707460000000001 0.786229 1.0000\n Mg Mg3 1.0 0.00015600000000002783 0.00034799999999999615 0.499986 1.0000\n Mg Mg4 1.0 0.4995090000000001 0.00034500000000002075 0.49998699999999996 1.0000\n Mg Mg5 1.0 0.7857360000000001 0.2859360000000001 0.642922 1.0000\n Mg Mg6 1.0 0.28542699999999993 0.285904 0.64292 1.0000\n Mg Mg7 1.0 0.714345 0.7144810000000001 0.356966 1.0000\n Mg Mg8 1.0 0.42855699999999997 0.4285350000000001 0.214258 1.0000\n Mg Mg9 1.0 0.21421600000000005 0.714466 0.356952 1.0000\n Mg Mg10 1.0 0.14058900000000005 0.14514 0.070127 1.0000\n Mg Mg11 1.0 0.9283860000000004 0.428411 0.214196 1.0000\n Fe Fe1 1.0 0.501682 0.0005279999999999663 0.9973370000000001 1.0000\n Fe Fe2 1.0 0.5495350000000001 0.06232400000000001 0.838599 1.0000\n Fe Fe3 1.0 0.3613950000000003 0.3479840000000001 0.9303519999999998 1.0000\n Fe Fe4 1.0 0.36167399999999994 0.85873 0.930444 1.0000\n Fe Fe5 1.0 0.2145859999999999 0.713841 0.857392 1.0000\n Fe Fe6 1.0 0.26198699999999997 0.7786330000000001 0.697433 1.0000\n Fe Fe7 1.0 0.8505030000000008 0.858656 0.930371 1.0000\n Fe Fe8 1.0 0.07067400000000001 0.072805 0.785841 1.0000\n Fe Fe9 1.0 0.976224 0.493131 0.554513 1.0000\n Fe Fe10 1.0 0.876038 0.372209 0.875963 1.0000\n Fe Fe11 1.0 0.927685 0.4300530000000001 0.71463 1.0000\n Fe Fe12 1.0 0.7859470000000004 0.7852439999999999 0.642866 1.0000\n Fe Fe13 1.0 0.6905370000000001 0.20756699999999995 0.411456 1.0000\n Fe Fe14 1.0 0.643272 0.14208400000000004 0.571374 1.0000\n Fe Fe15 1.0 0.594732 0.07914700000000001 0.73123 1.0000\n Fe Fe16 1.0 0.5000249999999999 0.49975799999999987 0.5001770000000001 1.0000\n Fe Fe17 1.0 0.30937 0.792759 0.588593 1.0000\n Fe Fe18 1.0 0.35714 0.857194 0.428494 1.0000\n Fe Fe19 1.0 0.40518 0.921457 0.268655 1.0000\n Fe Fe20 1.0 0.21406000000000003 0.215031 0.356888 1.0000\n Fe Fe21 1.0 0.11486000000000002 0.631259 0.126397 1.0000\n Fe Fe22 1.0 0.07134699999999997 0.5714870000000001 0.285562 1.0000\n Fe Fe23 1.0 0.023745999999999996 0.5069109999999999 0.445505 1.0000\n Fe Fe24 1.0 0.9290479999999999 0.9277050000000001 0.214306 1.0000\n Fe Fe25 1.0 0.737987 0.221465 0.302541 1.0000\n Fe Fe26 1.0 0.78559 0.286156 0.142806 1.0000\n Fe Fe27 1.0 0.645184 0.637785 0.06988 1.0000\n Fe Fe28 1.0 0.45242199999999994 0.9368970000000001 0.159397 1.0000\n Fe Fe29 1.0 0.6451130000000003 0.148369 0.06971400000000001 1.0000\n Fe Fe30 1.0 0.16984100000000002 0.656504 0.017329 1.0000\n O O1 1.0 0.6644539999999999 0.712263 0.960992 1.0000\n O O2 1.0 0.535127 0.03563299999999998 0.894026 1.0000\n O O3 1.0 0.6642120000000002 0.161442 0.960838 1.0000\n O O4 1.0 0.21554899999999996 0.16138599999999995 0.961085 1.0000\n O O5 1.0 0.515024 0.546694 0.893224 1.0000\n O O6 1.0 0.381511 0.41545300000000007 0.821688 1.0000\n O O7 1.0 0.04559600000000008 0.546403 0.893211 1.0000\n O O8 1.0 0.1814440000000001 0.6783320000000002 0.960626 1.0000\n O O9 1.0 0.24502000000000004 0.757001 0.752919 1.0000\n O O10 1.0 0.37871200000000005 0.889938 0.82097 1.0000\n O O11 1.0 0.910553 0.8898520000000001 0.820995 1.0000\n O O12 1.0 0.04693000000000004 0.013470000000000006 0.893614 1.0000\n O O13 1.0 0.23264499999999988 0.25440600000000013 0.750787 1.0000\n O O14 1.0 0.09523600000000017 0.13101399999999996 0.678643 1.0000\n O O15 1.0 0.7620910000000001 0.25432999999999995 0.750769 1.0000\n O O16 1.0 0.8971740000000001 0.385629 0.819841 1.0000\n O O17 1.0 0.9598400000000008 0.470328 0.610081 1.0000\n O O18 1.0 0.09426800000000006 0.6042729999999998 0.678214 1.0000\n O O19 1.0 0.6233490000000002 0.60418 0.678204 1.0000\n O O20 1.0 0.7607590000000003 0.7277720000000001 0.7506330000000001 1.0000\n O O21 1.0 0.9481410000000002 0.967362 0.607831 1.0000\n O O22 1.0 0.8102600000000002 0.843933 0.535658 1.0000\n O O23 1.0 0.4767120000000003 0.9672349999999998 0.607817 1.0000\n O O24 1.0 0.6114720000000002 0.10113999999999998 0.675854 1.0000\n O O25 1.0 0.673576 0.18572900000000003 0.467174 1.0000\n O O26 1.0 0.8086910000000007 0.317179 0.535547 1.0000\n O O27 1.0 0.47583500000000023 0.440759 0.607458 1.0000\n O O28 1.0 0.33868299999999996 0.317101 0.535534 1.0000\n O O29 1.0 0.661153 0.682311 0.464865 1.0000\n O O30 1.0 0.5245800000000002 0.5581970000000003 0.392717 1.0000\n O O31 1.0 0.1916510000000001 0.6822459999999999 0.464849 1.0000\n O O32 1.0 0.32617700000000016 0.814386 0.533189 1.0000\n O O33 1.0 0.38793899999999976 0.9000020000000001 0.324219 1.0000\n O O34 1.0 0.5227460000000004 0.032029 0.392337 1.0000\n O O35 1.0 0.052982999999999995 0.031951 0.392319 1.0000\n O O36 1.0 0.18956199999999998 0.15637000000000004 0.4644 1.0000\n O O37 1.0 0.37545800000000007 0.39696900000000007 0.321859 1.0000\n O O38 1.0 0.23892200000000002 0.27210900000000005 0.249922 1.0000\n O O39 1.0 0.905619 0.39693799999999996 0.321868 1.0000\n O O40 1.0 0.04052899999999998 0.528956 0.389931 1.0000\n O O41 1.0 0.237516 0.7456129999999999 0.24958100000000003 1.0000\n O O42 1.0 0.10162300000000005 0.613223 0.181873 1.0000\n O O43 1.0 0.903794 0.870808 0.321439 1.0000\n O O44 1.0 0.767569 0.7455 0.24957099999999996 1.0000\n O O45 1.0 0.09023400000000002 0.10965299999999999 0.178876 1.0000\n O O46 1.0 0.9499500000000003 0.983454 0.107182 1.0000\n O O47 1.0 0.6201400000000001 0.110068 0.179213 1.0000\n O O48 1.0 0.8067820000000003 0.325532 0.043797 1.0000\n O O49 1.0 0.7552570000000001 0.24305600000000002 0.247077 1.0000\n O O50 1.0 0.9513570000000005 0.45827899999999994 0.10759 1.0000\n O O51 1.0 0.6168729999999999 0.5859569999999998 0.178386 1.0000\n O O52 1.0 0.47676999999999997 0.456909 0.107341 1.0000\n O O53 1.0 0.8076169999999999 0.82792 0.036723 1.0000\n O O54 1.0 0.334101 0.827759 0.036113 1.0000\n O O55 1.0 0.46968400000000005 0.962965 0.103594 1.0000\n O O56 1.0 0.3340080000000002 0.302543 0.036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg11Fe30O56Tb\n_chemical_formula_sum \"Mg11 Fe30 O56 Tb1\"\n_cell_length_a 6.019515\n_cell_length_b 6.024068190000001\n_cell_length_c 34.58633018\n_cell_angle_alpha 85.08342474\n_cell_angle_beta 85.01700373\n_cell_angle_gamma 60.03193310000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.571663 0.570794 0.786206 1.0000\n Mg Mg2 1.0 0.07128999999999994 0.5707460000000001 0.786229 1.0000\n Mg Mg3 1.0 0.00015600000000002783 0.00034799999999999615 0.499986 1.0000\n Mg Mg4 1.0 0.4995090000000001 0.00034500000000002075 0.49998699999999996 1.0000\n Mg Mg5 1.0 0.7857360000000001 0.2859360000000001 0.642922 1.0000\n Mg Mg6 1.0 0.28542699999999993 0.285904 0.64292 1.0000\n Mg Mg7 1.0 0.714345 0.7144810000000001 0.356966 1.0000\n Mg Mg8 1.0 0.42855699999999997 0.4285350000000001 0.214258 1.0000\n Mg Mg9 1.0 0.21421600000000005 0.714466 0.356952 1.0000\n Mg Mg10 1.0 0.14058900000000005 0.14514 0.070127 1.0000\n Mg Mg11 1.0 0.9283860000000004 0.428411 0.214196 1.0000\n Fe Fe1 1.0 0.501682 0.0005279999999999663 0.9973370000000001 1.0000\n Fe Fe2 1.0 0.5495350000000001 0.06232400000000001 0.838599 1.0000\n Fe Fe3 1.0 0.3613950000000003 0.3479840000000001 0.9303519999999998 1.0000\n Fe Fe4 1.0 0.36167399999999994 0.85873 0.930444 1.0000\n Fe Fe5 1.0 0.2145859999999999 0.713841 0.857392 1.0000\n Fe Fe6 1.0 0.26198699999999997 0.7786330000000001 0.697433 1.0000\n Fe Fe7 1.0 0.8505030000000008 0.858656 0.930371 1.0000\n Fe Fe8 1.0 0.07067400000000001 0.072805 0.785841 1.0000\n Fe Fe9 1.0 0.976224 0.493131 0.554513 1.0000\n Fe Fe10 1.0 0.876038 0.372209 0.875963 1.0000\n Fe Fe11 1.0 0.927685 0.4300530000000001 0.71463 1.0000\n Fe Fe12 1.0 0.7859470000000004 0.7852439999999999 0.642866 1.0000\n Fe Fe13 1.0 0.6905370000000001 0.20756699999999995 0.411456 1.0000\n Fe Fe14 1.0 0.643272 0.14208400000000004 0.571374 1.0000\n Fe Fe15 1.0 0.594732 0.07914700000000001 0.73123 1.0000\n Fe Fe16 1.0 0.5000249999999999 0.49975799999999987 0.5001770000000001 1.0000\n Fe Fe17 1.0 0.30937 0.792759 0.588593 1.0000\n Fe Fe18 1.0 0.35714 0.857194 0.428494 1.0000\n Fe Fe19 1.0 0.40518 0.921457 0.268655 1.0000\n Fe Fe20 1.0 0.21406000000000003 0.215031 0.356888 1.0000\n Fe Fe21 1.0 0.11486000000000002 0.631259 0.126397 1.0000\n Fe Fe22 1.0 0.07134699999999997 0.5714870000000001 0.285562 1.0000\n Fe Fe23 1.0 0.023745999999999996 0.5069109999999999 0.445505 1.0000\n Fe Fe24 1.0 0.9290479999999999 0.9277050000000001 0.214306 1.0000\n Fe Fe25 1.0 0.737987 0.221465 0.302541 1.0000\n Fe Fe26 1.0 0.78559 0.286156 0.142806 1.0000\n Fe Fe27 1.0 0.645184 0.637785 0.06988 1.0000\n Fe Fe28 1.0 0.45242199999999994 0.9368970000000001 0.159397 1.0000\n Fe Fe29 1.0 0.6451130000000003 0.148369 0.06971400000000001 1.0000\n Fe Fe30 1.0 0.16984100000000002 0.656504 0.017329 1.0000\n O O1 1.0 0.6644539999999999 0.712263 0.960992 1.0000\n O O2 1.0 0.535127 0.03563299999999998 0.894026 1.0000\n O O3 1.0 0.6642120000000002 0.161442 0.960838 1.0000\n O O4 1.0 0.21554899999999996 0.16138599999999995 0.961085 1.0000\n O O5 1.0 0.515024 0.546694 0.893224 1.0000\n O O6 1.0 0.381511 0.41545300000000007 0.821688 1.0000\n O O7 1.0 0.04559600000000008 0.546403 0.893211 1.0000\n O O8 1.0 0.1814440000000001 0.6783320000000002 0.960626 1.0000\n O O9 1.0 0.24502000000000004 0.757001 0.752919 1.0000\n O O10 1.0 0.37871200000000005 0.889938 0.82097 1.0000\n O O11 1.0 0.910553 0.8898520000000001 0.820995 1.0000\n O O12 1.0 0.04693000000000004 0.013470000000000006 0.893614 1.0000\n O O13 1.0 0.23264499999999988 0.25440600000000013 0.750787 1.0000\n O O14 1.0 0.09523600000000017 0.13101399999999996 0.678643 1.0000\n O O15 1.0 0.7620910000000001 0.25432999999999995 0.750769 1.0000\n O O16 1.0 0.8971740000000001 0.385629 0.819841 1.0000\n O O17 1.0 0.9598400000000008 0.470328 0.610081 1.0000\n O O18 1.0 0.09426800000000006 0.6042729999999998 0.678214 1.0000\n O O19 1.0 0.6233490000000002 0.60418 0.678204 1.0000\n O O20 1.0 0.7607590000000003 0.7277720000000001 0.7506330000000001 1.0000\n O O21 1.0 0.9481410000000002 0.967362 0.607831 1.0000\n O O22 1.0 0.8102600000000002 0.843933 0.535658 1.0000\n O O23 1.0 0.4767120000000003 0.9672349999999998 0.607817 1.0000\n O O24 1.0 0.6114720000000002 0.10113999999999998 0.675854 1.0000\n O O25 1.0 0.673576 0.18572900000000003 0.467174 1.0000\n O O26 1.0 0.8086910000000007 0.317179 0.535547 1.0000\n O O27 1.0 0.47583500000000023 0.440759 0.607458 1.0000\n O O28 1.0 0.33868299999999996 0.317101 0.535534 1.0000\n O O29 1.0 0.661153 0.682311 0.464865 1.0000\n O O30 1.0 0.5245800000000002 0.5581970000000003 0.392717 1.0000\n O O31 1.0 0.1916510000000001 0.6822459999999999 0.464849 1.0000\n O O32 1.0 0.32617700000000016 0.814386 0.533189 1.0000\n O O33 1.0 0.38793899999999976 0.9000020000000001 0.324219 1.0000\n O O34 1.0 0.5227460000000004 0.032029 0.392337 1.0000\n O O35 1.0 0.052982999999999995 0.031951 0.392319 1.0000\n O O36 1.0 0.18956199999999998 0.15637000000000004 0.4644 1.0000\n O O37 1.0 0.37545800000000007 0.39696900000000007 0.321859 1.0000\n O O38 1.0 0.23892200000000002 0.27210900000000005 0.249922 1.0000\n O O39 1.0 0.905619 0.39693799999999996 0.321868 1.0000\n O O40 1.0 0.04052899999999998 0.528956 0.389931 1.0000\n O O41 1.0 0.237516 0.7456129999999999 0.24958100000000003 1.0000\n O O42 1.0 0.10162300000000005 0.613223 0.181873 1.0000\n O O43 1.0 0.903794 0.870808 0.321439 1.0000\n O O44 1.0 0.767569 0.7455 0.24957099999999996 1.0000\n O O45 1.0 0.09023400000000002 0.10965299999999999 0.178876 1.0000\n O O46 1.0 0.9499500000000003 0.983454 0.107182 1.0000\n O O47 1.0 0.6201400000000001 0.110068 0.179213 1.0000\n O O48 1.0 0.8067820000000003 0.325532 0.043797 1.0000\n O O49 1.0 0.7552570000000001 0.24305600000000002 0.247077 1.0000\n O O50 1.0 0.9513570000000005 0.45827899999999994 0.10759 1.0000\n O O51 1.0 0.6168729999999999 0.5859569999999998 0.178386 1.0000\n O O52 1.0 0.47676999999999997 0.456909 0.107341 1.0000\n O O53 1.0 0.8076169999999999 0.82792 0.036723 1.0000\n O O54 1.0 0.334101 0.827759 0.036113 1.0000\n O O55 1.0 0.46968400000000005 0.962965 0.103594 1.0000\n O O56 1.0 0.3340080000000002 0.302543 0.036 1.0000\n Tb Tb1 1.0 0.4868058599999999 0.27380786500000004 0.6018234 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d1bbfa6-c43c-4c57-b66e-889bff3a2c89", "mp_id": "mp-1182197", "action_prompt": "Insert a Br atom in the line between atoms at indices 11 and 13, and the inserted atom must be 3.40 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Mn4O12\n_chemical_formula_sum \"Nd4 Mn4 O12\"\n_cell_length_a 14.392943\n_cell_length_b 14.078227\n_cell_length_c 19.90936595\n_cell_angle_alpha 87.88079187\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.517957 0.444517 0.7465919999999999 1.0000\n Nd Nd2 1.0 0.482043 0.555483 0.253408 1.0000\n Nd Nd3 1.0 0.017957 0.055483 0.253408 1.0000\n Nd Nd4 1.0 0.9820429999999998 0.944517 0.7465919999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999994 7.886099752654625e-18 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.03893299999999999 0.173863 0.210243 1.0000\n O O2 1.0 0.72511 0.299288 0.044134 1.0000\n O O3 1.0 0.461067 0.673863 0.210243 1.0000\n O O4 1.0 0.356848 0.254213 0.51709 1.0000\n O O5 1.0 0.961067 0.8261370000000002 0.789757 1.0000\n O O6 1.0 0.143152 0.754213 0.51709 1.0000\n O O7 1.0 0.77489 0.799288 0.044134 1.0000\n O O8 1.0 0.27489 0.700712 0.955866 1.0000\n O O9 1.0 0.6431519999999998 0.745787 0.48290999999999995 1.0000\n O O10 1.0 0.538933 0.326137 0.789757 1.0000\n O O11 1.0 0.22511 0.200712 0.955866 1.0000\n O O12 1.0 0.856848 0.245787 0.48290999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Mn4O12Br\n_chemical_formula_sum \"Nd4 Mn4 O12 Br1\"\n_cell_length_a 14.392943\n_cell_length_b 14.078227\n_cell_length_c 19.90936595\n_cell_angle_alpha 87.88079187\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.517957 0.444517 0.7465919999999999 1.0000\n Nd Nd2 1.0 0.482043 0.555483 0.253408 1.0000\n Nd Nd3 1.0 0.017957 0.055483 0.253408 1.0000\n Nd Nd4 1.0 0.9820429999999998 0.944517 0.7465919999999999 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn3 1.0 0.49999999999999994 7.886099752654625e-18 0.4999999999999998 1.0000\n Mn Mn4 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.03893299999999999 0.173863 0.210243 1.0000\n O O2 1.0 0.72511 0.299288 0.044134 1.0000\n O O3 1.0 0.461067 0.673863 0.210243 1.0000\n O O4 1.0 0.356848 0.254213 0.51709 1.0000\n O O5 1.0 0.961067 0.8261370000000002 0.789757 1.0000\n O O6 1.0 0.143152 0.754213 0.51709 1.0000\n O O7 1.0 0.77489 0.799288 0.044134 1.0000\n O O8 1.0 0.27489 0.700712 0.955866 1.0000\n O O9 1.0 0.6431519999999998 0.745787 0.48290999999999995 1.0000\n O O10 1.0 0.538933 0.326137 0.789757 1.0000\n O O11 1.0 0.22511 0.200712 0.955866 1.0000\n O O12 1.0 0.856848 0.245787 0.48290999999999995 1.0000\n Br Br1 1.0 0.262180672 0.475713 0.51709 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a790daeb-9609-45c7-8802-60d4e390d8e7", "mp_id": "mp-1029037", "action_prompt": "Insert a Ac atom in the line between atoms at indices 7 and 6, and the inserted atom must be 16.46 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural MoW3Se2S6\n_chemical_formula_sum \"Mo1 W3 Se2 S6\"\n_cell_length_a 3.21988457\n_cell_length_b 3.21988457\n_cell_length_c 36.406804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.666667 0.333333 0.281787 1.0000\n W W1 1.0 0.333333 0.666667 0.093905 1.0000\n W W2 1.0 0.333333 0.666667 0.469668 1.0000\n W W3 1.0 0.666667 0.333333 0.657542 1.0000\n Se Se1 1.0 0.333333 0.666667 0.328786 1.0000\n Se Se2 1.0 0.333333 0.666667 0.23480600000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.700491 1.0000\n S S2 1.0 0.666667 0.333333 0.050965 1.0000\n S S3 1.0 0.666667 0.333333 0.426736 1.0000\n S S4 1.0 0.666667 0.333333 0.136859 1.0000\n S S5 1.0 0.666667 0.333333 0.51261 1.0000\n S S6 1.0 0.333333 0.666667 0.614594 1.0000\n", "output": "data_image0\n_chemical_formula_structural MoW3Se2S6Ac\n_chemical_formula_sum \"Mo1 W3 Se2 S6 Ac1\"\n_cell_length_a 3.21988457\n_cell_length_b 3.21988457\n_cell_length_c 36.406804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.666667 0.333333 0.281787 1.0000\n W W1 1.0 0.333333 0.666667 0.093905 1.0000\n W W2 1.0 0.333333 0.666667 0.469668 1.0000\n W W3 1.0 0.666667 0.333333 0.657542 1.0000\n Se Se1 1.0 0.333333 0.666667 0.328786 1.0000\n Se Se2 1.0 0.333333 0.666667 0.23480600000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.700491 1.0000\n S S2 1.0 0.666667 0.333333 0.050965 1.0000\n S S3 1.0 0.666667 0.333333 0.426736 1.0000\n S S4 1.0 0.666667 0.333333 0.136859 1.0000\n S S5 1.0 0.666667 0.333333 0.51261 1.0000\n S S6 1.0 0.333333 0.666667 0.614594 1.0000\n Ac Ac1 1.0 0.43533320400000003 0.5646667959999999 0.5017360439999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b96c4374-cd75-4d33-b245-5e2923f75236", "mp_id": "mp-1205276", "action_prompt": "Insert a Ir atom in the line between atoms at indices 1 and 16, and the inserted atom must be 4.47 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ru4N24Cl12O8\n_chemical_formula_sum \"Ru4 N24 Cl12 O8\"\n_cell_length_a 7.600382\n_cell_length_b 11.419559\n_cell_length_c 13.827968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.030512 0.429765 0.319581 1.0000\n Ru Ru2 1.0 0.530512 0.570235 0.6804189999999999 1.0000\n Ru Ru3 1.0 0.530512 0.929765 0.180419 1.0000\n Ru Ru4 1.0 0.030512 0.070235 0.8195809999999997 1.0000\n N N1 1.0 0.553619 0.321483 0.40417099999999995 1.0000\n N N2 1.0 0.053619 0.678517 0.5958289999999997 1.0000\n N N3 1.0 0.053619 0.821483 0.09582899999999996 1.0000\n N N4 1.0 0.553619 0.178517 0.9041709999999997 1.0000\n N N5 1.0 0.01831 0.547512 0.140702 1.0000\n N N6 1.0 0.51831 0.452488 0.8592979999999997 1.0000\n N N7 1.0 0.51831 0.04751199999999999 0.35929799999999984 1.0000\n N N8 1.0 0.01831 0.952488 0.6407019999999999 1.0000\n N N9 1.0 0.468559 0.383454 0.12738499999999997 1.0000\n N N10 1.0 0.968559 0.616546 0.8726149999999999 1.0000\n N N11 1.0 0.968559 0.883454 0.3726149999999998 1.0000\n N N12 1.0 0.468559 0.11654599999999998 0.6273849999999996 1.0000\n N N13 1.0 0.017872999999999997 0.310072 0.41467199999999993 1.0000\n N N14 1.0 0.517873 0.6899279999999999 0.5853279999999997 1.0000\n N N15 1.0 0.517873 0.810072 0.08532799999999996 1.0000\n N N16 1.0 0.017872999999999997 0.189928 0.9146719999999997 1.0000\n N N17 1.0 0.383599 0.328847 0.175134 1.0000\n N N18 1.0 0.883599 0.6711529999999999 0.824866 1.0000\n N N19 1.0 0.883599 0.8288469999999999 0.3248659999999998 1.0000\n N N20 1.0 0.383599 0.171153 0.675134 1.0000\n N N21 1.0 0.734329 0.978006 0.17698999999999993 1.0000\n N N22 1.0 0.234329 0.021993999999999993 0.82301 1.0000\n N N23 1.0 0.234329 0.478006 0.32300999999999996 1.0000\n N N24 1.0 0.734329 0.5219939999999998 0.67699 1.0000\n Cl Cl1 1.0 0.932842 0.311305 0.19586499999999996 1.0000\n Cl Cl2 1.0 0.432842 0.688695 0.8041349999999998 1.0000\n Cl Cl3 1.0 0.432842 0.811305 0.304135 1.0000\n Cl Cl4 1.0 0.932842 0.18869499999999997 0.6958649999999996 1.0000\n Cl Cl5 1.0 0.330502 0.055855 0.11727299999999996 1.0000\n Cl Cl6 1.0 0.830502 0.944145 0.882727 1.0000\n Cl Cl7 1.0 0.830502 0.555855 0.382727 1.0000\n Cl Cl8 1.0 0.330502 0.444145 0.617273 1.0000\n Cl Cl9 1.0 0.177282 0.210502 0.4157959999999999 1.0000\n Cl Cl10 1.0 0.677282 0.789498 0.5842039999999998 1.0000\n Cl Cl11 1.0 0.677282 0.710502 0.084204 1.0000\n Cl Cl12 1.0 0.177282 0.289498 0.9157959999999997 1.0000\n O O1 1.0 0.632649 0.30599299999999996 0.47422199999999987 1.0000\n O O2 1.0 0.132649 0.694007 0.525778 1.0000\n O O3 1.0 0.132649 0.8059929999999998 0.025778 1.0000\n O O4 1.0 0.632649 0.19400699999999999 0.974222 1.0000\n O O5 1.0 0.638524 0.042269 0.411231 1.0000\n O O6 1.0 0.138524 0.957731 0.5887689999999998 1.0000\n O O7 1.0 0.138524 0.542269 0.088769 1.0000\n O O8 1.0 0.638524 0.457731 0.9112309999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ru4N24Cl12O8Ir\n_chemical_formula_sum \"Ru4 N24 Cl12 O8 Ir1\"\n_cell_length_a 7.600382\n_cell_length_b 11.419559\n_cell_length_c 13.827968\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.030512 0.429765 0.319581 1.0000\n Ru Ru2 1.0 0.530512 0.570235 0.6804189999999999 1.0000\n Ru Ru3 1.0 0.530512 0.929765 0.180419 1.0000\n Ru Ru4 1.0 0.030512 0.070235 0.8195809999999997 1.0000\n N N1 1.0 0.553619 0.321483 0.40417099999999995 1.0000\n N N2 1.0 0.053619 0.678517 0.5958289999999997 1.0000\n N N3 1.0 0.053619 0.821483 0.09582899999999996 1.0000\n N N4 1.0 0.553619 0.178517 0.9041709999999997 1.0000\n N N5 1.0 0.01831 0.547512 0.140702 1.0000\n N N6 1.0 0.51831 0.452488 0.8592979999999997 1.0000\n N N7 1.0 0.51831 0.04751199999999999 0.35929799999999984 1.0000\n N N8 1.0 0.01831 0.952488 0.6407019999999999 1.0000\n N N9 1.0 0.468559 0.383454 0.12738499999999997 1.0000\n N N10 1.0 0.968559 0.616546 0.8726149999999999 1.0000\n N N11 1.0 0.968559 0.883454 0.3726149999999998 1.0000\n N N12 1.0 0.468559 0.11654599999999998 0.6273849999999996 1.0000\n N N13 1.0 0.017872999999999997 0.310072 0.41467199999999993 1.0000\n N N14 1.0 0.517873 0.6899279999999999 0.5853279999999997 1.0000\n N N15 1.0 0.517873 0.810072 0.08532799999999996 1.0000\n N N16 1.0 0.017872999999999997 0.189928 0.9146719999999997 1.0000\n N N17 1.0 0.383599 0.328847 0.175134 1.0000\n N N18 1.0 0.883599 0.6711529999999999 0.824866 1.0000\n N N19 1.0 0.883599 0.8288469999999999 0.3248659999999998 1.0000\n N N20 1.0 0.383599 0.171153 0.675134 1.0000\n N N21 1.0 0.734329 0.978006 0.17698999999999993 1.0000\n N N22 1.0 0.234329 0.021993999999999993 0.82301 1.0000\n N N23 1.0 0.234329 0.478006 0.32300999999999996 1.0000\n N N24 1.0 0.734329 0.5219939999999998 0.67699 1.0000\n Cl Cl1 1.0 0.932842 0.311305 0.19586499999999996 1.0000\n Cl Cl2 1.0 0.432842 0.688695 0.8041349999999998 1.0000\n Cl Cl3 1.0 0.432842 0.811305 0.304135 1.0000\n Cl Cl4 1.0 0.932842 0.18869499999999997 0.6958649999999996 1.0000\n Cl Cl5 1.0 0.330502 0.055855 0.11727299999999996 1.0000\n Cl Cl6 1.0 0.830502 0.944145 0.882727 1.0000\n Cl Cl7 1.0 0.830502 0.555855 0.382727 1.0000\n Cl Cl8 1.0 0.330502 0.444145 0.617273 1.0000\n Cl Cl9 1.0 0.177282 0.210502 0.4157959999999999 1.0000\n Cl Cl10 1.0 0.677282 0.789498 0.5842039999999998 1.0000\n Cl Cl11 1.0 0.677282 0.710502 0.084204 1.0000\n Cl Cl12 1.0 0.177282 0.289498 0.9157959999999997 1.0000\n O O1 1.0 0.632649 0.30599299999999996 0.47422199999999987 1.0000\n O O2 1.0 0.132649 0.694007 0.525778 1.0000\n O O3 1.0 0.132649 0.8059929999999998 0.025778 1.0000\n O O4 1.0 0.632649 0.19400699999999999 0.974222 1.0000\n O O5 1.0 0.638524 0.042269 0.411231 1.0000\n O O6 1.0 0.138524 0.957731 0.5887689999999998 1.0000\n O O7 1.0 0.138524 0.542269 0.088769 1.0000\n O O8 1.0 0.638524 0.457731 0.9112309999999998 1.0000\n Ir Ir1 1.0 0.15628553 0.38031601 0.4864236899999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19c5ebe1-d42c-406b-ab0d-1e4600a1840b", "mp_id": "mp-2218579", "action_prompt": "Insert a Tb atom in the line between atoms at indices 7 and 5, and the inserted atom must be 1.78 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2MgCu4O6\n_chemical_formula_sum \"Na2 Mg1 Cu4 O6\"\n_cell_length_a 4.27997979\n_cell_length_b 9.66600533\n_cell_length_c 3.85086784\n_cell_angle_alpha 90.0\n_cell_angle_beta 80.78352214\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.37599998999999995 0.25 0.46788281000000015 1.0000\n Na Na2 1.0 0.6703749 0.75 0.62847308 1.0000\n Mg Mg1 1.0 0.99254136 0.25 0.06856701 1.0000\n Cu Cu1 1.0 0.20945723 0.58755092 0.16085053 1.0000\n Cu Cu2 1.0 0.20945723 0.91244908 0.16085053 1.0000\n Cu Cu3 1.0 0.7417077400000003 0.060844550000000004 0.79400275 1.0000\n Cu Cu4 1.0 0.7417077400000003 0.43915545000000006 0.79400275 1.0000\n O O1 1.0 0.25441797 0.08519133 0.9253868000000003 1.0000\n O O2 1.0 0.18980679999999994 0.75 0.40442256000000015 1.0000\n O O3 1.0 0.25441797 0.41480767 0.9253868000000003 1.0000\n O O4 1.0 0.8424859000000001 0.25 0.58143259 1.0000\n O O5 1.0 0.71416958 0.57889204 0.12770438 1.0000\n O O6 1.0 0.71416958 0.9211079600000001 0.12770438 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2MgCu4O6Tb\n_chemical_formula_sum \"Na2 Mg1 Cu4 O6 Tb1\"\n_cell_length_a 4.27997979\n_cell_length_b 9.66600533\n_cell_length_c 3.85086784\n_cell_angle_alpha 90.0\n_cell_angle_beta 80.78352214\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.37599998999999995 0.25 0.46788281000000015 1.0000\n Na Na2 1.0 0.6703749 0.75 0.62847308 1.0000\n Mg Mg1 1.0 0.99254136 0.25 0.06856701 1.0000\n Cu Cu1 1.0 0.20945723 0.58755092 0.16085053 1.0000\n Cu Cu2 1.0 0.20945723 0.91244908 0.16085053 1.0000\n Cu Cu3 1.0 0.7417077400000003 0.060844550000000004 0.79400275 1.0000\n Cu Cu4 1.0 0.7417077400000003 0.43915545000000006 0.79400275 1.0000\n O O1 1.0 0.25441797 0.08519133 0.9253868000000003 1.0000\n O O2 1.0 0.18980679999999994 0.75 0.40442256000000015 1.0000\n O O3 1.0 0.25441797 0.41480767 0.9253868000000003 1.0000\n O O4 1.0 0.8424859000000001 0.25 0.58143259 1.0000\n O O5 1.0 0.71416958 0.57889204 0.12770438 1.0000\n O O6 1.0 0.71416958 0.9211079600000001 0.12770438 1.0000\n Tb Tb1 1.0 0.6710507233500003 0.0643748331 0.81305343725 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4f4f34f3-e602-4116-b2d3-84028a24dbb0", "mp_id": "mp-1037436", "action_prompt": "Insert a Hs atom in the line between atoms at indices 16 and 63, and the inserted atom must be 3.63 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural YMg30CdO32\n_chemical_formula_sum \"Y1 Mg30 Cd1 O32\"\n_cell_length_a 8.648656\n_cell_length_b 8.648656\n_cell_length_c 8.694971\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.258584 0.255085 1.0000\n Mg Mg8 1.0 0.0 0.258584 0.7449149999999998 1.0000\n Mg Mg9 1.0 0.0 0.741416 0.255085 1.0000\n Mg Mg10 1.0 0.0 0.741416 0.7449149999999998 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.251031 0.251027 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.251031 0.748973 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7489689999999997 0.251027 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7489689999999997 0.748973 1.0000\n Mg Mg15 1.0 0.258584 0.0 0.255085 1.0000\n Mg Mg16 1.0 0.258584 0.0 0.7449149999999998 1.0000\n Mg Mg17 1.0 0.251031 0.4999999999999999 0.251027 1.0000\n Mg Mg18 1.0 0.251031 0.4999999999999999 0.748973 1.0000\n Mg Mg19 1.0 0.741416 0.0 0.255085 1.0000\n Mg Mg20 1.0 0.741416 0.0 0.7449149999999998 1.0000\n Mg Mg21 1.0 0.7489689999999997 0.4999999999999999 0.251027 1.0000\n Mg Mg22 1.0 0.7489689999999997 0.4999999999999999 0.748973 1.0000\n Mg Mg23 1.0 0.2564709999999999 0.2564709999999999 0.0 1.0000\n Mg Mg24 1.0 0.252772 0.252772 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.2564709999999999 0.743529 0.0 1.0000\n Mg Mg26 1.0 0.252772 0.747228 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.743529 0.2564709999999999 0.0 1.0000\n Mg Mg28 1.0 0.747228 0.252772 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.743529 0.743529 0.0 1.0000\n Mg Mg30 1.0 0.747228 0.747228 0.4999999999999999 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.2597569999999999 0.0 0.0 1.0000\n O O2 1.0 0.26780499999999996 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.251718 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.252738 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.740243 0.0 0.0 1.0000\n O O6 1.0 0.732195 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.748282 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.747262 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24934599999999998 0.24934599999999998 0.249299 1.0000\n O O10 1.0 0.24934599999999998 0.24934599999999998 0.7507009999999997 1.0000\n O O11 1.0 0.24934599999999998 0.750654 0.249299 1.0000\n O O12 1.0 0.24934599999999998 0.750654 0.7507009999999997 1.0000\n O O13 1.0 0.750654 0.24934599999999998 0.249299 1.0000\n O O14 1.0 0.750654 0.24934599999999998 0.7507009999999997 1.0000\n O O15 1.0 0.750654 0.750654 0.249299 1.0000\n O O16 1.0 0.750654 0.750654 0.7507009999999997 1.0000\n O O17 1.0 0.0 0.0 0.24702 1.0000\n O O18 1.0 0.0 0.0 0.7529799999999999 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.247945 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752055 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.247945 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.752055 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24897499999999997 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751025 1.0000\n O O25 1.0 0.0 0.2597569999999999 0.0 1.0000\n O O26 1.0 0.0 0.26780499999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.740243 0.0 1.0000\n O O28 1.0 0.0 0.732195 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.251718 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.252738 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.748282 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.747262 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural YMg30CdO32Hs\n_chemical_formula_sum \"Y1 Mg30 Cd1 O32 Hs1\"\n_cell_length_a 8.648656\n_cell_length_b 8.648656\n_cell_length_c 8.694971\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg4 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.258584 0.255085 1.0000\n Mg Mg8 1.0 0.0 0.258584 0.7449149999999998 1.0000\n Mg Mg9 1.0 0.0 0.741416 0.255085 1.0000\n Mg Mg10 1.0 0.0 0.741416 0.7449149999999998 1.0000\n Mg Mg11 1.0 0.4999999999999999 0.251031 0.251027 1.0000\n Mg Mg12 1.0 0.4999999999999999 0.251031 0.748973 1.0000\n Mg Mg13 1.0 0.4999999999999999 0.7489689999999997 0.251027 1.0000\n Mg Mg14 1.0 0.4999999999999999 0.7489689999999997 0.748973 1.0000\n Mg Mg15 1.0 0.258584 0.0 0.255085 1.0000\n Mg Mg16 1.0 0.258584 0.0 0.7449149999999998 1.0000\n Mg Mg17 1.0 0.251031 0.4999999999999999 0.251027 1.0000\n Mg Mg18 1.0 0.251031 0.4999999999999999 0.748973 1.0000\n Mg Mg19 1.0 0.741416 0.0 0.255085 1.0000\n Mg Mg20 1.0 0.741416 0.0 0.7449149999999998 1.0000\n Mg Mg21 1.0 0.7489689999999997 0.4999999999999999 0.251027 1.0000\n Mg Mg22 1.0 0.7489689999999997 0.4999999999999999 0.748973 1.0000\n Mg Mg23 1.0 0.2564709999999999 0.2564709999999999 0.0 1.0000\n Mg Mg24 1.0 0.252772 0.252772 0.4999999999999999 1.0000\n Mg Mg25 1.0 0.2564709999999999 0.743529 0.0 1.0000\n Mg Mg26 1.0 0.252772 0.747228 0.4999999999999999 1.0000\n Mg Mg27 1.0 0.743529 0.2564709999999999 0.0 1.0000\n Mg Mg28 1.0 0.747228 0.252772 0.4999999999999999 1.0000\n Mg Mg29 1.0 0.743529 0.743529 0.0 1.0000\n Mg Mg30 1.0 0.747228 0.747228 0.4999999999999999 1.0000\n Cd Cd1 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O1 1.0 0.2597569999999999 0.0 0.0 1.0000\n O O2 1.0 0.26780499999999996 0.0 0.4999999999999999 1.0000\n O O3 1.0 0.251718 0.4999999999999999 0.0 1.0000\n O O4 1.0 0.252738 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.740243 0.0 0.0 1.0000\n O O6 1.0 0.732195 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.748282 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.747262 0.4999999999999999 0.4999999999999999 1.0000\n O O9 1.0 0.24934599999999998 0.24934599999999998 0.249299 1.0000\n O O10 1.0 0.24934599999999998 0.24934599999999998 0.7507009999999997 1.0000\n O O11 1.0 0.24934599999999998 0.750654 0.249299 1.0000\n O O12 1.0 0.24934599999999998 0.750654 0.7507009999999997 1.0000\n O O13 1.0 0.750654 0.24934599999999998 0.249299 1.0000\n O O14 1.0 0.750654 0.24934599999999998 0.7507009999999997 1.0000\n O O15 1.0 0.750654 0.750654 0.249299 1.0000\n O O16 1.0 0.750654 0.750654 0.7507009999999997 1.0000\n O O17 1.0 0.0 0.0 0.24702 1.0000\n O O18 1.0 0.0 0.0 0.7529799999999999 1.0000\n O O19 1.0 0.0 0.4999999999999999 0.247945 1.0000\n O O20 1.0 0.0 0.4999999999999999 0.752055 1.0000\n O O21 1.0 0.4999999999999999 0.0 0.247945 1.0000\n O O22 1.0 0.4999999999999999 0.0 0.752055 1.0000\n O O23 1.0 0.4999999999999999 0.4999999999999999 0.24897499999999997 1.0000\n O O24 1.0 0.4999999999999999 0.4999999999999999 0.751025 1.0000\n O O25 1.0 0.0 0.2597569999999999 0.0 1.0000\n O O26 1.0 0.0 0.26780499999999996 0.4999999999999999 1.0000\n O O27 1.0 0.0 0.740243 0.0 1.0000\n O O28 1.0 0.0 0.732195 0.4999999999999999 1.0000\n O O29 1.0 0.4999999999999999 0.251718 0.0 1.0000\n O O30 1.0 0.4999999999999999 0.252738 0.4999999999999999 1.0000\n O O31 1.0 0.4999999999999999 0.748282 0.0 1.0000\n O O32 1.0 0.4999999999999999 0.747262 0.4999999999999999 1.0000\n Hs Hs1 1.0 0.38170615999999996 0.38110362000000003 0.6200083499999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d00ceea-ee51-4f37-a580-28c5450411b0", "mp_id": "mp-567566", "action_prompt": "Insert a Cd atom in the line between atoms at indices 10 and 0, and the inserted atom must be 1.69 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho7FeI12\n_chemical_formula_sum \"Ho7 Fe1 I12\"\n_cell_length_a 9.63303313\n_cell_length_b 9.63303336\n_cell_length_c 9.633033229999999\n_cell_angle_alpha 107.05682541\n_cell_angle_beta 107.05682423\n_cell_angle_gamma 107.05683085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.78761855 0.52042128 0.59023077 1.0000\n Ho Ho2 1.0 0.40976923000000004 0.21238144999999997 0.47957872 1.0000\n Ho Ho3 1.0 0.47957871999999996 0.40976923 0.21238144999999992 1.0000\n Ho Ho4 1.0 0.59023077 0.78761855 0.52042128 1.0000\n Ho Ho5 1.0 0.0 0.0 0.0 1.0000\n Ho Ho6 1.0 0.52042128 0.59023077 0.78761855 1.0000\n Ho Ho7 1.0 0.21238145 0.47957871999999996 0.40976923 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n I I1 1.0 0.6591164300000001 0.9640911299999999 0.88624847 1.0000\n I I2 1.0 0.7278948 0.17803406000000002 0.57255863 1.0000\n I I3 1.0 0.88624847 0.65911643 0.9640911300000001 1.0000\n I I4 1.0 0.2721052 0.82196594 0.42744137 1.0000\n I I5 1.0 0.17803406 0.57255863 0.7278948 1.0000\n I I6 1.0 0.035908869999999996 0.11375152999999999 0.34088357 1.0000\n I I7 1.0 0.57255863 0.7278948 0.1780340599999999 1.0000\n I I8 1.0 0.11375153000000002 0.34088357 0.03590887 1.0000\n I I9 1.0 0.8219659400000001 0.42744136999999993 0.2721052 1.0000\n I I10 1.0 0.42744137 0.2721052 0.82196594 1.0000\n I I11 1.0 0.9640911300000001 0.8862484699999998 0.65911643 1.0000\n I I12 1.0 0.34088356999999997 0.03590886999999999 0.11375152999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho7FeI12Cd\n_chemical_formula_sum \"Ho7 Fe1 I12 Cd1\"\n_cell_length_a 9.63303313\n_cell_length_b 9.63303336\n_cell_length_c 9.633033229999999\n_cell_angle_alpha 107.05682541\n_cell_angle_beta 107.05682423\n_cell_angle_gamma 107.05683085\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.78761855 0.52042128 0.59023077 1.0000\n Ho Ho2 1.0 0.40976923000000004 0.21238144999999997 0.47957872 1.0000\n Ho Ho3 1.0 0.47957871999999996 0.40976923 0.21238144999999992 1.0000\n Ho Ho4 1.0 0.59023077 0.78761855 0.52042128 1.0000\n Ho Ho5 1.0 0.0 0.0 0.0 1.0000\n Ho Ho6 1.0 0.52042128 0.59023077 0.78761855 1.0000\n Ho Ho7 1.0 0.21238145 0.47957871999999996 0.40976923 1.0000\n Fe Fe1 1.0 0.49999999999999983 0.4999999999999998 0.4999999999999999 1.0000\n I I1 1.0 0.6591164300000001 0.9640911299999999 0.88624847 1.0000\n I I2 1.0 0.7278948 0.17803406000000002 0.57255863 1.0000\n I I3 1.0 0.88624847 0.65911643 0.9640911300000001 1.0000\n I I4 1.0 0.2721052 0.82196594 0.42744137 1.0000\n I I5 1.0 0.17803406 0.57255863 0.7278948 1.0000\n I I6 1.0 0.035908869999999996 0.11375152999999999 0.34088357 1.0000\n I I7 1.0 0.57255863 0.7278948 0.1780340599999999 1.0000\n I I8 1.0 0.11375153000000002 0.34088357 0.03590887 1.0000\n I I9 1.0 0.8219659400000001 0.42744136999999993 0.2721052 1.0000\n I I10 1.0 0.42744137 0.2721052 0.82196594 1.0000\n I I11 1.0 0.9640911300000001 0.8862484699999998 0.65911643 1.0000\n I I12 1.0 0.34088356999999997 0.03590886999999999 0.11375152999999996 1.0000\n Cd Cd1 1.0 0.83387598248 0.58546930535 0.76557127884 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3d928a2d-b2f3-4918-8561-09d1a5f7e0a5", "mp_id": "mp-540477", "action_prompt": "Insert a Ce atom in the line between atoms at indices 4 and 2, and the inserted atom must be 3.87 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2MnP4O12\n_chemical_formula_sum \"Li2 Mn1 P4 O12\"\n_cell_length_a 5.000676\n_cell_length_b 7.1133524\n_cell_length_c 7.53390146\n_cell_angle_alpha 113.78511957\n_cell_angle_beta 83.76622122999999\n_cell_angle_gamma 107.98866200000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.965 0.25969 0.449903 1.0000\n Li Li2 1.0 0.034999999999999976 0.74031 0.550097 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.563227 0.19436700000000004 0.788577 1.0000\n P P2 1.0 0.43458300000000005 0.6006080000000001 0.782191 1.0000\n P P3 1.0 0.4367730000000002 0.8056330000000004 0.21142300000000006 1.0000\n P P4 1.0 0.565417 0.39939200000000014 0.21780900000000006 1.0000\n O O1 1.0 0.7245390000000002 0.7515910000000002 0.7826230000000002 1.0000\n O O2 1.0 0.7856990000000001 0.14362 0.646905 1.0000\n O O3 1.0 0.706292 0.298706 0.006759 1.0000\n O O4 1.0 0.293708 0.701294 0.993241 1.0000\n O O5 1.0 0.7037419999999999 0.981407 0.21399600000000002 1.0000\n O O6 1.0 0.21430099999999994 0.8563799999999999 0.353095 1.0000\n O O7 1.0 0.22322799999999998 0.5442310000000001 0.630019 1.0000\n O O8 1.0 0.275461 0.24840900000000002 0.21737700000000004 1.0000\n O O9 1.0 0.4652249999999996 0.38609 0.785067 1.0000\n O O10 1.0 0.534775 0.61391 0.21493300000000004 1.0000\n O O11 1.0 0.776772 0.45576900000000004 0.3699810000000001 1.0000\n O O12 1.0 0.29625799999999997 0.018593000000000037 0.786004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2MnP4O12Ce\n_chemical_formula_sum \"Li2 Mn1 P4 O12 Ce1\"\n_cell_length_a 5.000676\n_cell_length_b 7.1133524\n_cell_length_c 7.53390146\n_cell_angle_alpha 113.78511957\n_cell_angle_beta 83.76622122999999\n_cell_angle_gamma 107.98866200000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.965 0.25969 0.449903 1.0000\n Li Li2 1.0 0.034999999999999976 0.74031 0.550097 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.563227 0.19436700000000004 0.788577 1.0000\n P P2 1.0 0.43458300000000005 0.6006080000000001 0.782191 1.0000\n P P3 1.0 0.4367730000000002 0.8056330000000004 0.21142300000000006 1.0000\n P P4 1.0 0.565417 0.39939200000000014 0.21780900000000006 1.0000\n O O1 1.0 0.7245390000000002 0.7515910000000002 0.7826230000000002 1.0000\n O O2 1.0 0.7856990000000001 0.14362 0.646905 1.0000\n O O3 1.0 0.706292 0.298706 0.006759 1.0000\n O O4 1.0 0.293708 0.701294 0.993241 1.0000\n O O5 1.0 0.7037419999999999 0.981407 0.21399600000000002 1.0000\n O O6 1.0 0.21430099999999994 0.8563799999999999 0.353095 1.0000\n O O7 1.0 0.22322799999999998 0.5442310000000001 0.630019 1.0000\n O O8 1.0 0.275461 0.24840900000000002 0.21737700000000004 1.0000\n O O9 1.0 0.4652249999999996 0.38609 0.785067 1.0000\n O O10 1.0 0.534775 0.61391 0.21493300000000004 1.0000\n O O11 1.0 0.776772 0.45576900000000004 0.3699810000000001 1.0000\n O O12 1.0 0.29625799999999997 0.018593000000000037 0.786004 1.0000\n Ce Ce1 1.0 0.14819280300000004 0.20480732800000004 0.26672713099999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad913699-070e-4247-8b28-f3f294455a82", "mp_id": "mp-2459381", "action_prompt": "Insert a Cu atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.38 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural W2Br4O4\n_chemical_formula_sum \"W2 Br4 O4\"\n_cell_length_a 3.85105356\n_cell_length_b 7.70105544\n_cell_length_c 8.98355385\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.005747560000000002 0.9669974900000003 0.0 1.0000\n W W2 1.0 0.9942524400000002 0.46699749000000007 0.0 1.0000\n Br Br1 1.0 0.9997586500000003 0.9644970500000001 0.72161263 1.0000\n Br Br2 1.0 0.9997586500000003 0.9644970500000001 0.27838737 1.0000\n Br Br3 1.0 0.0002413500000000001 0.4644970500000002 0.72161263 1.0000\n Br Br4 1.0 0.0002413500000000001 0.4644970500000002 0.27838737 1.0000\n O O1 1.0 0.50158612 0.96553722 0.0 1.0000\n O O2 1.0 0.9999482700000003 0.71559119 0.0 1.0000\n O O3 1.0 0.49841388000000014 0.46553722000000014 0.0 1.0000\n O O4 1.0 5.173000000000002e-05 0.21559119 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural W2Br4O4Cu\n_chemical_formula_sum \"W2 Br4 O4 Cu1\"\n_cell_length_a 3.85105356\n_cell_length_b 7.70105544\n_cell_length_c 8.98355385\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0 0.005747560000000002 0.9669974900000003 0.0 1.0000\n W W2 1.0 0.9942524400000002 0.46699749000000007 0.0 1.0000\n Br Br1 1.0 0.9997586500000003 0.9644970500000001 0.72161263 1.0000\n Br Br2 1.0 0.9997586500000003 0.9644970500000001 0.27838737 1.0000\n Br Br3 1.0 0.0002413500000000001 0.4644970500000002 0.72161263 1.0000\n Br Br4 1.0 0.0002413500000000001 0.4644970500000002 0.27838737 1.0000\n O O1 1.0 0.50158612 0.96553722 0.0 1.0000\n O O2 1.0 0.9999482700000003 0.71559119 0.0 1.0000\n O O3 1.0 0.49841388000000014 0.46553722000000014 0.0 1.0000\n O O4 1.0 5.173000000000002e-05 0.21559119 0.0 1.0000\n Cu Cu1 1.0 0.36473467744 0.9659402545200001 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e99c06c-c2ea-42f0-9208-53b5dfd748c1", "mp_id": "mp-1182082", "action_prompt": "Insert a Pd atom in the line between atoms at indices 5 and 12, and the inserted atom must be 1.24 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Al2O4F8\n_chemical_formula_sum \"Ca2 Al2 O4 F8\"\n_cell_length_a 4.977718\n_cell_length_b 6.81246392\n_cell_length_c 7.06145267\n_cell_angle_alpha 97.85664077999999\n_cell_angle_beta 93.78255747000001\n_cell_angle_gamma 108.87985066999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6454700000000001 0.641367 0.767137 1.0000\n Ca Ca2 1.0 0.35453 0.358633 0.232863 1.0000\n Al Al1 1.0 0.012233999999999967 0.20728799999999997 0.702215 1.0000\n Al Al2 1.0 0.9877660000000001 0.792712 0.297785 1.0000\n O O1 1.0 0.18067100000000008 0.728758 0.7839899999999999 1.0000\n O O2 1.0 0.819329 0.271242 0.21601 1.0000\n O O3 1.0 0.8702550000000001 0.011132000000000003 0.455671 1.0000\n O O4 1.0 0.1297449999999999 0.9888679999999999 0.544329 1.0000\n F F1 1.0 0.7785290000000001 0.348617 0.718221 1.0000\n F F2 1.0 0.22147100000000006 0.651383 0.281779 1.0000\n F F3 1.0 0.805583 0.0008869999999999504 0.8158609999999997 1.0000\n F F4 1.0 0.19441700000000003 0.999113 0.184139 1.0000\n F F5 1.0 0.274086 0.330299 0.903225 1.0000\n F F6 1.0 0.725914 0.6697009999999999 0.096775 1.0000\n F F7 1.0 0.751257 0.614058 0.4381089999999999 1.0000\n F F8 1.0 0.24874299999999996 0.38594199999999995 0.561891 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Al2O4F8Pd\n_chemical_formula_sum \"Ca2 Al2 O4 F8 Pd1\"\n_cell_length_a 4.977718\n_cell_length_b 6.81246392\n_cell_length_c 7.06145267\n_cell_angle_alpha 97.85664077999999\n_cell_angle_beta 93.78255747000001\n_cell_angle_gamma 108.87985066999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.6454700000000001 0.641367 0.767137 1.0000\n Ca Ca2 1.0 0.35453 0.358633 0.232863 1.0000\n Al Al1 1.0 0.012233999999999967 0.20728799999999997 0.702215 1.0000\n Al Al2 1.0 0.9877660000000001 0.792712 0.297785 1.0000\n O O1 1.0 0.18067100000000008 0.728758 0.7839899999999999 1.0000\n O O2 1.0 0.819329 0.271242 0.21601 1.0000\n O O3 1.0 0.8702550000000001 0.011132000000000003 0.455671 1.0000\n O O4 1.0 0.1297449999999999 0.9888679999999999 0.544329 1.0000\n F F1 1.0 0.7785290000000001 0.348617 0.718221 1.0000\n F F2 1.0 0.22147100000000006 0.651383 0.281779 1.0000\n F F3 1.0 0.805583 0.0008869999999999504 0.8158609999999997 1.0000\n F F4 1.0 0.19441700000000003 0.999113 0.184139 1.0000\n F F5 1.0 0.274086 0.330299 0.903225 1.0000\n F F6 1.0 0.725914 0.6697009999999999 0.096775 1.0000\n F F7 1.0 0.751257 0.614058 0.4381089999999999 1.0000\n F F8 1.0 0.24874299999999996 0.38594199999999995 0.561891 1.0000\n Pd Pd1 1.0 0.7015565119999999 0.28399831200000003 0.36444844 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66259820-f288-487c-bae9-9b4f9594c959", "mp_id": "mp-554704", "action_prompt": "Insert a Xe atom in the line between atoms at indices 27 and 28, and the inserted atom must be 0.97 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4P4H4O20\n_chemical_formula_sum \"Ti4 P4 H4 O20\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4P4H4O20Xe\n_chemical_formula_sum \"Ti4 P4 H4 O20 Xe1\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n Xe Xe1 1.0 0.528657148 0.43434643199999984 0.45242921599999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c2542309-407d-48d9-a96c-e08133f39a7d", "mp_id": "mp-1247259", "action_prompt": "Insert a Cn atom in the line between atoms at indices 8 and 2, and the inserted atom must be 1.79 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Rh2N6\n_chemical_formula_sum \"Ca6 Rh2 N6\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Rh2N6Cn\n_chemical_formula_sum \"Ca6 Rh2 N6 Cn1\"\n_cell_length_a 7.29271414\n_cell_length_b 7.29724511\n_cell_length_c 4.95551802\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.77866697999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.9038704499999998 0.63482886 0.25 1.0000\n Ca Ca2 1.0 0.7355313999999996 0.09579234000000003 0.25 1.0000\n Ca Ca3 1.0 0.3617993299999999 0.26677176 0.25 1.0000\n Ca Ca4 1.0 0.09612955000000004 0.36517114 0.7500000000000001 1.0000\n Ca Ca5 1.0 0.2644686 0.90420766 0.7500000000000001 1.0000\n Ca Ca6 1.0 0.63820067 0.7332282400000003 0.7500000000000001 1.0000\n Rh Rh1 1.0 0.6657158799999999 0.33172907 0.7500000000000001 1.0000\n Rh Rh2 1.0 0.33428412 0.66827093 0.25 1.0000\n N N1 1.0 0.8997569299999999 0.61134398 0.7500000000000001 1.0000\n N N2 1.0 0.71541551 0.09988162 0.7500000000000001 1.0000\n N N3 1.0 0.38533791 0.28564971 0.7500000000000001 1.0000\n N N4 1.0 0.10024307 0.3886560200000001 0.25 1.0000\n N N5 1.0 0.28458448999999986 0.90011838 0.25 1.0000\n N N6 1.0 0.61466209 0.71435029 0.25 1.0000\n Cn Cn1 1.0 0.6727388227999999 0.46593450316 0.5390000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ced9f90d-898b-40b0-9edf-d212b0a64bec", "mp_id": "mp-1347506", "action_prompt": "Insert a Au atom in the line between atoms at indices 16 and 9, and the inserted atom must be 6.66 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12Au\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12 Au1\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n Au Au1 1.0 0.22467348800000003 0.6777997229999999 0.648677134 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "393f4ed6-a998-4018-b153-1bd4aa608569", "mp_id": "mp-1203790", "action_prompt": "Insert a Hf atom in the line between atoms at indices 5 and 13, and the inserted atom must be 5.56 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Si68\n_chemical_formula_sum \"Si68\"\n_cell_length_a 10.36662954\n_cell_length_b 10.36662717\n_cell_length_c 16.97027249\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99996436\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.95006076 0.66941597 0.56452266 1.0000\n Si Si2 1.0 0.71935521 0.04993924 0.56452366 1.0000\n Si Si3 1.0 0.33058503 0.28064479 0.56452266 1.0000\n Si Si4 1.0 0.7193532100000001 0.6694139699999999 0.56452366 1.0000\n Si Si5 1.0 0.33058603 0.04993924 0.56452366 1.0000\n Si Si6 1.0 0.95006076 0.28064579 0.56452366 1.0000\n Si Si7 1.0 0.04993924000000004 0.33058403 0.43547534 1.0000\n Si Si8 1.0 0.28064479 0.95006076 0.43547534 1.0000\n Si Si9 1.0 0.6694159700000001 0.71935521 0.43547534 1.0000\n Si Si10 1.0 0.28064679 0.33058603 0.43547534 1.0000\n Si Si11 1.0 0.66941497 0.95006076 0.43547534 1.0000\n Si Si12 1.0 0.04993924000000002 0.71935421 0.43547534 1.0000\n Si Si13 1.0 0.049940240000000004 0.33058403 0.06452466 1.0000\n Si Si14 1.0 0.28064479 0.95005976 0.06452466 1.0000\n Si Si15 1.0 0.66941497 0.71935521 0.06452466 1.0000\n Si Si16 1.0 0.28064679 0.33058603 0.06452466 1.0000\n Si Si17 1.0 0.6694139699999999 0.95005976 0.06452466 1.0000\n Si Si18 1.0 0.049940240000000025 0.71935421 0.06452466 1.0000\n Si Si19 1.0 0.95005976 0.66941597 0.93547734 1.0000\n Si Si20 1.0 0.71935521 0.04994024 0.93547634 1.0000\n Si Si21 1.0 0.33058503 0.28064479 0.93547634 1.0000\n Si Si22 1.0 0.7193532100000001 0.6694139699999999 0.93547634 1.0000\n Si Si23 1.0 0.33058603 0.04994024 0.93547634 1.0000\n Si Si24 1.0 0.95005976 0.28064579 0.93547634 1.0000\n Si Si25 1.0 0.91572454 0.45786277 0.86478307 1.0000\n Si Si26 1.0 0.54213923 0.08427546 0.86478307 1.0000\n Si Si27 1.0 0.54213723 0.45786077 0.86478307 1.0000\n Si Si28 1.0 0.08427545999999994 0.5421372299999999 0.13521793 1.0000\n Si Si29 1.0 0.45786077000000003 0.9157245400000001 0.13521793 1.0000\n Si Si30 1.0 0.45786277 0.54213923 0.13521793 1.0000\n Si Si31 1.0 0.08427645999999989 0.5421372299999999 0.36478107 1.0000\n Si Si32 1.0 0.45786077 0.91572354 0.36478107 1.0000\n Si Si33 1.0 0.45786277 0.54214023 0.36478107 1.0000\n Si Si34 1.0 0.91572354 0.45786277 0.63521793 1.0000\n Si Si35 1.0 0.54213923 0.08427646 0.63521793 1.0000\n Si Si36 1.0 0.54213723 0.45785976999999994 0.63521793 1.0000\n Si Si37 1.0 0.87645037 0.12354862999999999 0.36130919 1.0000\n Si Si38 1.0 0.24709825000000002 0.12354962999999998 0.36130919 1.0000\n Si Si39 1.0 0.87645037 0.75290175 0.36130919 1.0000\n Si Si40 1.0 0.12354962999999998 0.87645137 0.63868881 1.0000\n Si Si41 1.0 0.75290175 0.87645037 0.63868881 1.0000\n Si Si42 1.0 0.12354962999999998 0.24709824999999996 0.63868881 1.0000\n Si Si43 1.0 0.12354962999999998 0.87645137 0.86131119 1.0000\n Si Si44 1.0 0.75290175 0.87645037 0.86131119 1.0000\n Si Si45 1.0 0.12354962999999998 0.24709824999999996 0.86131119 1.0000\n Si Si46 1.0 0.87645037 0.12354862999999999 0.13869081 1.0000\n Si Si47 1.0 0.24709825000000002 0.12354962999999998 0.13868981 1.0000\n Si Si48 1.0 0.87645037 0.75290175 0.13868981 1.0000\n Si Si49 1.0 0.666667 0.333333 0.8196504 1.0000\n Si Si50 1.0 0.33333299999999993 0.6666669999999999 0.1803516 1.0000\n Si Si51 1.0 0.33333299999999993 0.6666669999999999 0.3196484 1.0000\n Si Si52 1.0 0.666667 0.333333 0.6803506 1.0000\n Si Si53 1.0 0.0 0.0 0.81830178 1.0000\n Si Si54 1.0 0.0 0.0 0.18169922 1.0000\n Si Si55 1.0 0.0 0.0 0.31829978 1.0000\n Si Si56 1.0 0.0 0.0 0.68169922 1.0000\n Si Si57 1.0 0.93042857 0.4652142799999999 0.25 1.0000\n Si Si58 1.0 0.53478672 0.06957143 0.25 1.0000\n Si Si59 1.0 0.53478472 0.46521328 0.25 1.0000\n Si Si60 1.0 0.06957242999999999 0.53478572 0.75 1.0000\n Si Si61 1.0 0.46521228 0.93042757 0.75 1.0000\n Si Si62 1.0 0.4652142800000001 0.53478772 0.75 1.0000\n Si Si63 1.0 0.79765372 0.20234828 0.25 1.0000\n Si Si64 1.0 0.40469355 0.20234628 0.25 1.0000\n Si Si65 1.0 0.79765172 0.59530645 0.25 1.0000\n Si Si66 1.0 0.20234628000000013 0.79765172 0.75 1.0000\n Si Si67 1.0 0.59530545 0.7976527199999998 0.75 1.0000\n Si Si68 1.0 0.20234928 0.40469455 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Si68Hf\n_chemical_formula_sum \"Si68 Hf1\"\n_cell_length_a 10.36662954\n_cell_length_b 10.36662717\n_cell_length_c 16.97027249\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99996436\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0 0.95006076 0.66941597 0.56452266 1.0000\n Si Si2 1.0 0.71935521 0.04993924 0.56452366 1.0000\n Si Si3 1.0 0.33058503 0.28064479 0.56452266 1.0000\n Si Si4 1.0 0.7193532100000001 0.6694139699999999 0.56452366 1.0000\n Si Si5 1.0 0.33058603 0.04993924 0.56452366 1.0000\n Si Si6 1.0 0.95006076 0.28064579 0.56452366 1.0000\n Si Si7 1.0 0.04993924000000004 0.33058403 0.43547534 1.0000\n Si Si8 1.0 0.28064479 0.95006076 0.43547534 1.0000\n Si Si9 1.0 0.6694159700000001 0.71935521 0.43547534 1.0000\n Si Si10 1.0 0.28064679 0.33058603 0.43547534 1.0000\n Si Si11 1.0 0.66941497 0.95006076 0.43547534 1.0000\n Si Si12 1.0 0.04993924000000002 0.71935421 0.43547534 1.0000\n Si Si13 1.0 0.049940240000000004 0.33058403 0.06452466 1.0000\n Si Si14 1.0 0.28064479 0.95005976 0.06452466 1.0000\n Si Si15 1.0 0.66941497 0.71935521 0.06452466 1.0000\n Si Si16 1.0 0.28064679 0.33058603 0.06452466 1.0000\n Si Si17 1.0 0.6694139699999999 0.95005976 0.06452466 1.0000\n Si Si18 1.0 0.049940240000000025 0.71935421 0.06452466 1.0000\n Si Si19 1.0 0.95005976 0.66941597 0.93547734 1.0000\n Si Si20 1.0 0.71935521 0.04994024 0.93547634 1.0000\n Si Si21 1.0 0.33058503 0.28064479 0.93547634 1.0000\n Si Si22 1.0 0.7193532100000001 0.6694139699999999 0.93547634 1.0000\n Si Si23 1.0 0.33058603 0.04994024 0.93547634 1.0000\n Si Si24 1.0 0.95005976 0.28064579 0.93547634 1.0000\n Si Si25 1.0 0.91572454 0.45786277 0.86478307 1.0000\n Si Si26 1.0 0.54213923 0.08427546 0.86478307 1.0000\n Si Si27 1.0 0.54213723 0.45786077 0.86478307 1.0000\n Si Si28 1.0 0.08427545999999994 0.5421372299999999 0.13521793 1.0000\n Si Si29 1.0 0.45786077000000003 0.9157245400000001 0.13521793 1.0000\n Si Si30 1.0 0.45786277 0.54213923 0.13521793 1.0000\n Si Si31 1.0 0.08427645999999989 0.5421372299999999 0.36478107 1.0000\n Si Si32 1.0 0.45786077 0.91572354 0.36478107 1.0000\n Si Si33 1.0 0.45786277 0.54214023 0.36478107 1.0000\n Si Si34 1.0 0.91572354 0.45786277 0.63521793 1.0000\n Si Si35 1.0 0.54213923 0.08427646 0.63521793 1.0000\n Si Si36 1.0 0.54213723 0.45785976999999994 0.63521793 1.0000\n Si Si37 1.0 0.87645037 0.12354862999999999 0.36130919 1.0000\n Si Si38 1.0 0.24709825000000002 0.12354962999999998 0.36130919 1.0000\n Si Si39 1.0 0.87645037 0.75290175 0.36130919 1.0000\n Si Si40 1.0 0.12354962999999998 0.87645137 0.63868881 1.0000\n Si Si41 1.0 0.75290175 0.87645037 0.63868881 1.0000\n Si Si42 1.0 0.12354962999999998 0.24709824999999996 0.63868881 1.0000\n Si Si43 1.0 0.12354962999999998 0.87645137 0.86131119 1.0000\n Si Si44 1.0 0.75290175 0.87645037 0.86131119 1.0000\n Si Si45 1.0 0.12354962999999998 0.24709824999999996 0.86131119 1.0000\n Si Si46 1.0 0.87645037 0.12354862999999999 0.13869081 1.0000\n Si Si47 1.0 0.24709825000000002 0.12354962999999998 0.13868981 1.0000\n Si Si48 1.0 0.87645037 0.75290175 0.13868981 1.0000\n Si Si49 1.0 0.666667 0.333333 0.8196504 1.0000\n Si Si50 1.0 0.33333299999999993 0.6666669999999999 0.1803516 1.0000\n Si Si51 1.0 0.33333299999999993 0.6666669999999999 0.3196484 1.0000\n Si Si52 1.0 0.666667 0.333333 0.6803506 1.0000\n Si Si53 1.0 0.0 0.0 0.81830178 1.0000\n Si Si54 1.0 0.0 0.0 0.18169922 1.0000\n Si Si55 1.0 0.0 0.0 0.31829978 1.0000\n Si Si56 1.0 0.0 0.0 0.68169922 1.0000\n Si Si57 1.0 0.93042857 0.4652142799999999 0.25 1.0000\n Si Si58 1.0 0.53478672 0.06957143 0.25 1.0000\n Si Si59 1.0 0.53478472 0.46521328 0.25 1.0000\n Si Si60 1.0 0.06957242999999999 0.53478572 0.75 1.0000\n Si Si61 1.0 0.46521228 0.93042757 0.75 1.0000\n Si Si62 1.0 0.4652142800000001 0.53478772 0.75 1.0000\n Si Si63 1.0 0.79765372 0.20234828 0.25 1.0000\n Si Si64 1.0 0.40469355 0.20234628 0.25 1.0000\n Si Si65 1.0 0.79765172 0.59530645 0.25 1.0000\n Si Si66 1.0 0.20234628000000013 0.79765172 0.75 1.0000\n Si Si67 1.0 0.59530545 0.7976527199999998 0.75 1.0000\n Si Si68 1.0 0.20234928 0.40469455 0.75 1.0000\n Hf Hf1 1.0 0.6970215233399999 0.5336842706599999 0.375524038 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e4e9ca7-d88b-4a8e-b5bb-166df212c706", "mp_id": "mp-778833", "action_prompt": "Insert a F atom in the line between atoms at indices 4 and 13, and the inserted atom must be 1.02 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6O6F6\n_chemical_formula_sum \"Co6 O6 F6\"\n_cell_length_a 4.481577\n_cell_length_b 4.508992\n_cell_length_c 8.998599\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7748860000000002 0.025214 0.666347 1.0000\n Co Co2 1.0 0.7748860000000002 0.025214 0.333653 1.0000\n Co Co3 1.0 0.729272 0.9658789999999999 0.0 1.0000\n Co Co4 1.0 0.270728 0.465879 0.49999999999999994 1.0000\n Co Co5 1.0 0.225114 0.525214 0.8336530000000003 1.0000\n Co Co6 1.0 0.225114 0.525214 0.166347 1.0000\n O O1 1.0 0.9260870000000001 0.808591 0.836243 1.0000\n O O2 1.0 0.9260870000000001 0.808591 0.163757 1.0000\n O O3 1.0 0.42438800000000004 0.691862 0.0 1.0000\n O O4 1.0 0.073913 0.308591 0.663757 1.0000\n O O5 1.0 0.073913 0.308591 0.336243 1.0000\n O O6 1.0 0.575612 0.191862 0.49999999999999994 1.0000\n F F1 1.0 0.980677 0.7801309999999998 0.49999999999999994 1.0000\n F F2 1.0 0.4666100000000001 0.696952 0.3409010000000001 1.0000\n F F3 1.0 0.4666100000000001 0.696952 0.659099 1.0000\n F F4 1.0 0.019323 0.280131 0.0 1.0000\n F F5 1.0 0.5333900000000003 0.196952 0.8409010000000001 1.0000\n F F6 1.0 0.5333900000000003 0.196952 0.15909900000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6O6F7\n_chemical_formula_sum \"Co6 O6 F7\"\n_cell_length_a 4.481577\n_cell_length_b 4.508992\n_cell_length_c 8.998599\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.7748860000000002 0.025214 0.666347 1.0000\n Co Co2 1.0 0.7748860000000002 0.025214 0.333653 1.0000\n Co Co3 1.0 0.729272 0.9658789999999999 0.0 1.0000\n Co Co4 1.0 0.270728 0.465879 0.49999999999999994 1.0000\n Co Co5 1.0 0.225114 0.525214 0.8336530000000003 1.0000\n Co Co6 1.0 0.225114 0.525214 0.166347 1.0000\n O O1 1.0 0.9260870000000001 0.808591 0.836243 1.0000\n O O2 1.0 0.9260870000000001 0.808591 0.163757 1.0000\n O O3 1.0 0.42438800000000004 0.691862 0.0 1.0000\n O O4 1.0 0.073913 0.308591 0.663757 1.0000\n O O5 1.0 0.073913 0.308591 0.336243 1.0000\n O O6 1.0 0.575612 0.191862 0.49999999999999994 1.0000\n F F1 1.0 0.980677 0.7801309999999998 0.49999999999999994 1.0000\n F F2 1.0 0.4666100000000001 0.696952 0.3409010000000001 1.0000\n F F3 1.0 0.4666100000000001 0.696952 0.659099 1.0000\n F F4 1.0 0.019323 0.280131 0.0 1.0000\n F F5 1.0 0.5333900000000003 0.196952 0.8409010000000001 1.0000\n F F6 1.0 0.5333900000000003 0.196952 0.15909900000000005 1.0000\n F F7 1.0 0.278484616 0.5631680979999999 0.7247548080000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ffcaf0fc-283c-4ac9-9bd9-df880687b96c", "mp_id": "mp-1045551", "action_prompt": "Insert a Fe atom in the line between atoms at indices 7 and 13, and the inserted atom must be 2.34 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Fe4O8\n_chemical_formula_sum \"Mg2 Fe4 O8\"\n_cell_length_a 5.96618767\n_cell_length_b 5.96618767\n_cell_length_c 5.96618767\n_cell_angle_alpha 118.66061098\n_cell_angle_beta 118.46925667999999\n_cell_angle_gamma 92.50419208000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe3 1.0 5.582575101723996e-17 0.49999999999999983 0.0 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.773662 0.7445929999999998 0.029068999999999998 1.0000\n O O2 1.0 0.756202 0.750398 0.494196 1.0000\n O O3 1.0 0.21552400000000005 0.7445929999999998 0.470931 1.0000\n O O4 1.0 0.243798 0.737994 0.994196 1.0000\n O O5 1.0 0.7844759999999998 0.2554069999999999 0.5290689999999999 1.0000\n O O6 1.0 0.243798 0.249602 0.505804 1.0000\n O O7 1.0 0.756202 0.26200599999999996 0.005804 1.0000\n O O8 1.0 0.226338 0.25540699999999983 0.970931 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Fe4O8Fe\n_chemical_formula_sum \"Mg2 Fe5 O8\"\n_cell_length_a 5.96618767\n_cell_length_b 5.96618767\n_cell_length_c 5.96618767\n_cell_angle_alpha 118.66061098\n_cell_angle_beta 118.46925667999999\n_cell_angle_gamma 92.50419208000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Fe Fe1 1.0 0.0 0.0 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.0 0.49999999999999983 0.4999999999999999 1.0000\n Fe Fe3 1.0 5.582575101723996e-17 0.49999999999999983 0.0 1.0000\n Fe Fe4 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n O O1 1.0 0.773662 0.7445929999999998 0.029068999999999998 1.0000\n O O2 1.0 0.756202 0.750398 0.494196 1.0000\n O O3 1.0 0.21552400000000005 0.7445929999999998 0.470931 1.0000\n O O4 1.0 0.243798 0.737994 0.994196 1.0000\n O O5 1.0 0.7844759999999998 0.2554069999999999 0.5290689999999999 1.0000\n O O6 1.0 0.243798 0.249602 0.505804 1.0000\n O O7 1.0 0.756202 0.26200599999999996 0.005804 1.0000\n O O8 1.0 0.226338 0.25540699999999983 0.970931 1.0000\n Fe Fe5 1.0 0.5659808240000002 0.572696231 0.6653438650000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "461c861e-6da7-445e-b665-32dac0b432b8", "mp_id": "mp-559052", "action_prompt": "Insert a Er atom in the line between atoms at indices 3 and 39, and the inserted atom must be 3.81 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Nb6Bi8O28Er\n_chemical_formula_sum \"Li2 Nb6 Bi8 O28 Er1\"\n_cell_length_a 7.6946639\n_cell_length_b 7.6946639\n_cell_length_c 12.25300206\n_cell_angle_alpha 80.05054554\n_cell_angle_beta 80.05054554\n_cell_angle_gamma 60.84877041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.46697800000000017 0.5330220000000001 0.75 1.0000\n Li Li2 1.0 0.533022 0.46697800000000017 0.25 1.0000\n Nb Nb1 1.0 0.8741520000000003 0.6209740000000004 0.7396 1.0000\n Nb Nb2 1.0 0.37902600000000003 0.12584800000000004 0.7604 1.0000\n Nb Nb3 1.0 0.12875999999999987 0.8712400000000003 0.25 1.0000\n Nb Nb4 1.0 0.6209740000000001 0.874152 0.2396 1.0000\n Nb Nb5 1.0 0.1258480000000002 0.379026 0.2604 1.0000\n Nb Nb6 1.0 0.87124 0.12876000000000004 0.75 1.0000\n Bi Bi1 1.0 0.27559900000000026 0.49250400000000005 0.505678 1.0000\n Bi Bi2 1.0 0.023982999999999723 0.7417180000000004 0.976738 1.0000\n Bi Bi3 1.0 0.9760170000000006 0.258282 0.023261999999999998 1.0000\n Bi Bi4 1.0 0.5074959999999997 0.7244010000000003 0.994322 1.0000\n Bi Bi5 1.0 0.7417180000000003 0.02398300000000005 0.476738 1.0000\n Bi Bi6 1.0 0.7244010000000005 0.5074960000000001 0.494322 1.0000\n Bi Bi7 1.0 0.25828199999999996 0.9760170000000001 0.523262 1.0000\n Bi Bi8 1.0 0.49250400000000005 0.27559900000000004 0.005678 1.0000\n O O1 1.0 0.8599790000000006 0.14830300000000002 0.584167 1.0000\n O O2 1.0 0.3848690000000002 0.5772960000000003 0.910854 1.0000\n O O3 1.0 0.14830300000000002 0.859979 0.084167 1.0000\n O O4 1.0 0.15151499999999998 0.267623 0.41405 1.0000\n O O5 1.0 0.14947399999999994 0.44376400000000016 0.086524 1.0000\n O O6 1.0 0.4227039999999998 0.6151310000000003 0.589146 1.0000\n O O7 1.0 0.9238489999999999 0.8534920000000003 0.7712939999999999 1.0000\n O O8 1.0 0.14002100000000003 0.8516970000000001 0.415833 1.0000\n O O9 1.0 0.267623 0.15151500000000007 0.91405 1.0000\n O O10 1.0 0.14650800000000003 0.076151 0.728706 1.0000\n O O11 1.0 0.8505259999999999 0.556236 0.913476 1.0000\n O O12 1.0 0.8534920000000003 0.9238490000000003 0.271294 1.0000\n O O13 1.0 0.6151309999999999 0.4227040000000002 0.089146 1.0000\n O O14 1.0 0.22674000000000027 0.5590100000000001 0.28135 1.0000\n O O15 1.0 0.5562360000000003 0.850526 0.413476 1.0000\n O O16 1.0 0.443764 0.149474 0.586524 1.0000\n O O17 1.0 0.5590100000000003 0.22674000000000002 0.78135 1.0000\n O O18 1.0 0.7732600000000001 0.44099 0.71865 1.0000\n O O19 1.0 0.8485200000000002 0.55921 0.283273 1.0000\n O O20 1.0 0.15148 0.4407900000000002 0.716727 1.0000\n O O21 1.0 0.44098999999999977 0.7732600000000003 0.21865 1.0000\n O O22 1.0 0.5592099999999998 0.8485200000000003 0.7832729999999999 1.0000\n O O23 1.0 0.8484849999999999 0.7323770000000003 0.58595 1.0000\n O O24 1.0 0.577296 0.384869 0.410854 1.0000\n O O25 1.0 0.851697 0.140021 0.915833 1.0000\n O O26 1.0 0.44079 0.1514800000000001 0.216727 1.0000\n O O27 1.0 0.7323769999999997 0.8484850000000003 0.08595 1.0000\n O O28 1.0 0.07615099999999997 0.14650800000000003 0.228706 1.0000\n Er Er1 1.0 0.5388316200000002 0.33461892600000004 0.47866592399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1307da00-9822-4720-a886-3fc9abcc8672", "mp_id": "mp-753615", "action_prompt": "Insert a Ru atom in the line between atoms at indices 3 and 1, and the inserted atom must be 1.38 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3O4F4\n_chemical_formula_sum \"Li3 Mn3 O4 F4\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3O4F4Ru\n_chemical_formula_sum \"Li3 Mn3 O4 F4 Ru1\"\n_cell_length_a 5.80379245\n_cell_length_b 6.04470894\n_cell_length_c 6.07094529\n_cell_angle_alpha 61.13841958\n_cell_angle_beta 90.00006757\n_cell_angle_gamma 118.69020598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.972744 0.945489 0.04132 1.0000\n Li Li2 1.0 0.624999 0.249999 0.625 1.0000\n Li Li3 1.0 0.277254 0.55451 0.20868 1.0000\n Mn Mn1 1.0 0.625 0.2500009999999999 0.12499900000000001 1.0000\n Mn Mn2 1.0 0.6250030000000001 0.75 0.625007 1.0000\n Mn Mn3 1.0 0.12500699999999995 0.7500089999999999 0.6249940000000002 1.0000\n O O1 1.0 0.8643480000000002 0.728696 0.430407 1.0000\n O O2 1.0 0.840368 0.680737 0.880292 1.0000\n O O3 1.0 0.40963100000000013 0.8192620000000003 0.369707 1.0000\n O O4 1.0 0.3856510000000001 0.771303 0.8195930000000001 1.0000\n F F1 1.0 0.8771960000000001 0.27230100000000007 0.363041 1.0000\n F F2 1.0 0.395105 0.2723 0.363041 1.0000\n F F3 1.0 0.8548940000000003 0.22769800000000007 0.8869590000000002 1.0000\n F F4 1.0 0.372803 0.22769800000000007 0.8869590000000002 1.0000\n Ru Ru1 1.0 0.6249995459999999 0.2500000919999999 0.351999454 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5868e942-9a8e-4548-895b-7b6069344c30", "mp_id": "mp-769018", "action_prompt": "Insert a Ta atom in the line between atoms at indices 40 and 27, and the inserted atom must be 2.77 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8S12O48\n_chemical_formula_sum \"Li4 Fe8 S12 O48\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8S12O48Ta\n_chemical_formula_sum \"Li4 Fe8 S12 O48 Ta1\"\n_cell_length_a 8.81743\n_cell_length_b 8.529569\n_cell_length_c 14.69161559\n_cell_angle_alpha 55.572251030000004\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.779087 0.9867000000000004 0.31987599999999994 1.0000\n Li Li2 1.0 0.279087 0.013300000000000015 0.180124 1.0000\n Li Li3 1.0 0.720913 0.9867000000000001 0.8198759999999999 1.0000\n Li Li4 1.0 0.22091300000000003 0.013300000000000015 0.680124 1.0000\n Fe Fe1 1.0 0.534291 0.37000400000000017 0.8838949999999999 1.0000\n Fe Fe2 1.0 0.963152 0.14578500000000003 0.10752499999999998 1.0000\n Fe Fe3 1.0 0.034291 0.6299959999999999 0.616105 1.0000\n Fe Fe4 1.0 0.46315200000000006 0.8542149999999998 0.392475 1.0000\n Fe Fe5 1.0 0.536848 0.145785 0.607525 1.0000\n Fe Fe6 1.0 0.9657090000000002 0.37000400000000006 0.383895 1.0000\n Fe Fe7 1.0 0.036848000000000006 0.854215 0.892475 1.0000\n Fe Fe8 1.0 0.46570900000000004 0.629996 0.11610499999999999 1.0000\n S S1 1.0 0.253983 0.454066 0.007335999999999999 1.0000\n S S2 1.0 0.379458 0.7425430000000001 0.653102 1.0000\n S S3 1.0 0.107574 0.037002000000000035 0.355146 1.0000\n S S4 1.0 0.607574 0.9629980000000001 0.144854 1.0000\n S S5 1.0 0.879458 0.25745700000000005 0.846898 1.0000\n S S6 1.0 0.753983 0.5459340000000003 0.492664 1.0000\n S S7 1.0 0.24601700000000004 0.4540659999999999 0.507336 1.0000\n S S8 1.0 0.12054200000000001 0.7425430000000001 0.15310199999999996 1.0000\n S S9 1.0 0.392426 0.03700199999999998 0.855146 1.0000\n S S10 1.0 0.892426 0.9629980000000001 0.644854 1.0000\n S S11 1.0 0.620542 0.25745700000000005 0.346898 1.0000\n S S12 1.0 0.7460170000000002 0.5459340000000005 0.9926639999999997 1.0000\n O O1 1.0 0.86193 0.4038370000000001 0.05864899999999998 1.0000\n O O2 1.0 0.8847220000000002 0.8131610000000001 0.6227769999999999 1.0000\n O O3 1.0 0.591363 0.11548899999999998 0.320662 1.0000\n O O4 1.0 0.685071 0.5273030000000002 0.9041949999999997 1.0000\n O O5 1.0 0.378369 0.47527900000000006 0.9328489999999999 1.0000\n O O6 1.0 0.21236900000000006 0.7004480000000001 0.6730269999999999 1.0000\n O O7 1.0 0.416965 0.821165 0.537884 1.0000\n O O8 1.0 0.9858030000000001 0.08445399999999999 0.271895 1.0000\n O O9 1.0 0.19073 0.257797 0.06375599999999998 1.0000\n O O10 1.0 0.255252 0.02156900000000002 0.312844 1.0000\n O O11 1.0 0.067593 0.8514990000000001 0.45704199999999995 1.0000\n O O12 1.0 0.472409 0.5696040000000001 0.7257359999999998 1.0000\n O O13 1.0 0.972409 0.43039600000000017 0.7742639999999998 1.0000\n O O14 1.0 0.567593 0.148501 0.042957999999999996 1.0000\n O O15 1.0 0.755252 0.9784310000000002 0.18715599999999996 1.0000\n O O16 1.0 0.69073 0.742203 0.436244 1.0000\n O O17 1.0 0.916965 0.17883500000000024 0.9621159999999997 1.0000\n O O18 1.0 0.485803 0.9155460000000003 0.22810499999999997 1.0000\n O O19 1.0 0.712369 0.29955200000000015 0.8269729999999997 1.0000\n O O20 1.0 0.878369 0.5247210000000002 0.5671509999999998 1.0000\n O O21 1.0 0.185071 0.472697 0.595805 1.0000\n O O22 1.0 0.384722 0.18683900000000006 0.877223 1.0000\n O O23 1.0 0.091363 0.8845110000000002 0.17933799999999997 1.0000\n O O24 1.0 0.36193 0.596163 0.44135099999999994 1.0000\n O O25 1.0 0.63807 0.40383700000000006 0.558649 1.0000\n O O26 1.0 0.9086370000000001 0.11548900000000004 0.820662 1.0000\n O O27 1.0 0.615278 0.813161 0.122777 1.0000\n O O28 1.0 0.814929 0.5273030000000001 0.4041949999999999 1.0000\n O O29 1.0 0.121631 0.4752789999999999 0.432849 1.0000\n O O30 1.0 0.287631 0.7004480000000001 0.17302699999999996 1.0000\n O O31 1.0 0.514197 0.0844540000000002 0.7718949999999998 1.0000\n O O32 1.0 0.083035 0.821165 0.037883999999999994 1.0000\n O O33 1.0 0.30927 0.25779700000000005 0.563756 1.0000\n O O34 1.0 0.244748 0.021568999999999967 0.812844 1.0000\n O O35 1.0 0.432407 0.8514989999999999 0.957042 1.0000\n O O36 1.0 0.027591 0.569604 0.22573599999999994 1.0000\n O O37 1.0 0.527591 0.430396 0.274264 1.0000\n O O38 1.0 0.9324070000000001 0.1485010000000001 0.5429579999999999 1.0000\n O O39 1.0 0.744748 0.9784310000000002 0.687156 1.0000\n O O40 1.0 0.80927 0.7422030000000002 0.9362439999999996 1.0000\n O O41 1.0 0.014197 0.9155460000000003 0.7281049999999999 1.0000\n O O42 1.0 0.583035 0.17883500000000016 0.46211599999999986 1.0000\n O O43 1.0 0.7876310000000001 0.299552 0.326973 1.0000\n O O44 1.0 0.621631 0.524721 0.067151 1.0000\n O O45 1.0 0.314929 0.472697 0.095805 1.0000\n O O46 1.0 0.408637 0.8845109999999999 0.679338 1.0000\n O O47 1.0 0.11527799999999999 0.18683900000000006 0.377223 1.0000\n O O48 1.0 0.13807 0.5961630000000001 0.941351 1.0000\n Ta Ta1 1.0 0.722405934 0.4711996520000002 0.9135202809999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cb9bbeb-860d-422a-acff-3cfbd64560ee", "mp_id": "mp-1212062", "action_prompt": "Insert a Bi atom in the line between atoms at indices 11 and 17, and the inserted atom must be 0.95 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Dy4Cl20\n_chemical_formula_sum \"K8 Dy4 Cl20\"\n_cell_length_a 7.91673287\n_cell_length_b 8.54467974\n_cell_length_c 12.66536278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.55666191 0.4945985399999999 0.82851808 1.0000\n K K2 1.0 0.44333808999999985 0.5054014599999997 0.17148192 1.0000\n K K3 1.0 0.05666190999999998 0.5054014599999997 0.67148192 1.0000\n K K4 1.0 0.44333808999999985 0.99459854 0.17148192 1.0000\n K K5 1.0 0.94333809 0.4945985399999999 0.32851808 1.0000\n K K6 1.0 0.55666191 0.005401459999999999 0.82851808 1.0000\n K K7 1.0 0.94333809 0.005401459999999999 0.32851808 1.0000\n K K8 1.0 0.05666190999999998 0.99459854 0.67148192 1.0000\n Dy Dy1 1.0 0.57522734 0.75 0.50494856 1.0000\n Dy Dy2 1.0 0.42477266 0.25 0.4950514399999999 1.0000\n Dy Dy3 1.0 0.07522734 0.25 0.99505144 1.0000\n Dy Dy4 1.0 0.9247726599999997 0.75 0.004948559999999999 1.0000\n Cl Cl1 1.0 0.84335759 0.75 0.8002999499999998 1.0000\n Cl Cl2 1.0 0.15664240999999998 0.25 0.19970004999999996 1.0000\n Cl Cl3 1.0 0.3433575899999998 0.25 0.6997000499999998 1.0000\n Cl Cl4 1.0 0.65664241 0.75 0.30029995 1.0000\n Cl Cl5 1.0 0.3817041299999998 0.75 0.67730892 1.0000\n Cl Cl6 1.0 0.61829587 0.25 0.32269107999999996 1.0000\n Cl Cl7 1.0 0.88170413 0.25 0.82269108 1.0000\n Cl Cl8 1.0 0.11829586999999996 0.75 0.17730891999999995 1.0000\n Cl Cl9 1.0 0.9168486799999996 0.75 0.5098955699999999 1.0000\n Cl Cl10 1.0 0.08315131999999996 0.25 0.49010443 1.0000\n Cl Cl11 1.0 0.41684867999999986 0.25 0.9901044299999998 1.0000\n Cl Cl12 1.0 0.5831513199999997 0.75 0.00989557 1.0000\n Cl Cl13 1.0 0.66494667 0.04358986 0.57257431 1.0000\n Cl Cl14 1.0 0.3350533299999998 0.95641014 0.42742569 1.0000\n Cl Cl15 1.0 0.1649466699999999 0.95641014 0.9274256899999997 1.0000\n Cl Cl16 1.0 0.3350533299999998 0.54358986 0.42742569 1.0000\n Cl Cl17 1.0 0.83505333 0.04358986 0.07257431 1.0000\n Cl Cl18 1.0 0.66494667 0.45641013999999996 0.57257431 1.0000\n Cl Cl19 1.0 0.83505333 0.45641013999999996 0.07257431 1.0000\n Cl Cl20 1.0 0.1649466699999999 0.54358986 0.9274256899999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Dy4Cl20Bi\n_chemical_formula_sum \"K8 Dy4 Cl20 Bi1\"\n_cell_length_a 7.91673287\n_cell_length_b 8.54467974\n_cell_length_c 12.66536278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.55666191 0.4945985399999999 0.82851808 1.0000\n K K2 1.0 0.44333808999999985 0.5054014599999997 0.17148192 1.0000\n K K3 1.0 0.05666190999999998 0.5054014599999997 0.67148192 1.0000\n K K4 1.0 0.44333808999999985 0.99459854 0.17148192 1.0000\n K K5 1.0 0.94333809 0.4945985399999999 0.32851808 1.0000\n K K6 1.0 0.55666191 0.005401459999999999 0.82851808 1.0000\n K K7 1.0 0.94333809 0.005401459999999999 0.32851808 1.0000\n K K8 1.0 0.05666190999999998 0.99459854 0.67148192 1.0000\n Dy Dy1 1.0 0.57522734 0.75 0.50494856 1.0000\n Dy Dy2 1.0 0.42477266 0.25 0.4950514399999999 1.0000\n Dy Dy3 1.0 0.07522734 0.25 0.99505144 1.0000\n Dy Dy4 1.0 0.9247726599999997 0.75 0.004948559999999999 1.0000\n Cl Cl1 1.0 0.84335759 0.75 0.8002999499999998 1.0000\n Cl Cl2 1.0 0.15664240999999998 0.25 0.19970004999999996 1.0000\n Cl Cl3 1.0 0.3433575899999998 0.25 0.6997000499999998 1.0000\n Cl Cl4 1.0 0.65664241 0.75 0.30029995 1.0000\n Cl Cl5 1.0 0.3817041299999998 0.75 0.67730892 1.0000\n Cl Cl6 1.0 0.61829587 0.25 0.32269107999999996 1.0000\n Cl Cl7 1.0 0.88170413 0.25 0.82269108 1.0000\n Cl Cl8 1.0 0.11829586999999996 0.75 0.17730891999999995 1.0000\n Cl Cl9 1.0 0.9168486799999996 0.75 0.5098955699999999 1.0000\n Cl Cl10 1.0 0.08315131999999996 0.25 0.49010443 1.0000\n Cl Cl11 1.0 0.41684867999999986 0.25 0.9901044299999998 1.0000\n Cl Cl12 1.0 0.5831513199999997 0.75 0.00989557 1.0000\n Cl Cl13 1.0 0.66494667 0.04358986 0.57257431 1.0000\n Cl Cl14 1.0 0.3350533299999998 0.95641014 0.42742569 1.0000\n Cl Cl15 1.0 0.1649466699999999 0.95641014 0.9274256899999997 1.0000\n Cl Cl16 1.0 0.3350533299999998 0.54358986 0.42742569 1.0000\n Cl Cl17 1.0 0.83505333 0.04358986 0.07257431 1.0000\n Cl Cl18 1.0 0.66494667 0.45641013999999996 0.57257431 1.0000\n Cl Cl19 1.0 0.83505333 0.45641013999999996 0.07257431 1.0000\n Cl Cl20 1.0 0.1649466699999999 0.54358986 0.9274256899999997 1.0000\n Bi Bi1 1.0 0.8788011414999998 0.6749999999999999 0.052609937999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91495043-8dcb-48dc-b071-5d1505108b4d", "mp_id": "mp-2218660", "action_prompt": "Insert a Ni atom in the line between atoms at indices 6 and 5, and the inserted atom must be 3.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4MgBi2O6\n_chemical_formula_sum \"Na4 Mg1 Bi2 O6\"\n_cell_length_a 6.34905994\n_cell_length_b 6.41998489\n_cell_length_c 6.011830709999999\n_cell_angle_alpha 82.04947734\n_cell_angle_beta 99.38249075\n_cell_angle_gamma 59.92394204000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.024496869999999983 0.19006730000000002 0.48207792 1.0000\n Na Na2 1.0 0.9740327599999997 0.7309305100000001 0.51080318 1.0000\n Na Na3 1.0 0.46901154 0.6388905999999999 0.43985028 1.0000\n Na Na4 1.0 0.9946707699999999 0.009670330000000017 0.99624732 1.0000\n Mg Mg1 1.0 0.48969091 0.15622616 0.46945366 1.0000\n Bi Bi1 1.0 0.65077631 0.6748711699999999 0.95061058 1.0000\n Bi Bi2 1.0 0.3393917899999999 0.32413153 0.00570292 1.0000\n O O1 1.0 0.28827184999999994 0.7804245200000001 0.75141503 1.0000\n O O2 1.0 0.20604348999999986 0.5031456700000002 0.29150626 1.0000\n O O3 1.0 0.34261148 0.027063280000000012 0.23604898999999996 1.0000\n O O4 1.0 0.85934013 0.4702401 0.7277161599999998 1.0000\n O O5 1.0 0.6338898399999999 0.00838156 0.79763717 1.0000\n O O6 1.0 0.7069392599999997 0.17345727000000002 0.2680135 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4MgBi2O6Ni\n_chemical_formula_sum \"Na4 Mg1 Bi2 O6 Ni1\"\n_cell_length_a 6.34905994\n_cell_length_b 6.41998489\n_cell_length_c 6.011830709999999\n_cell_angle_alpha 82.04947734\n_cell_angle_beta 99.38249075\n_cell_angle_gamma 59.92394204000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.024496869999999983 0.19006730000000002 0.48207792 1.0000\n Na Na2 1.0 0.9740327599999997 0.7309305100000001 0.51080318 1.0000\n Na Na3 1.0 0.46901154 0.6388905999999999 0.43985028 1.0000\n Na Na4 1.0 0.9946707699999999 0.009670330000000017 0.99624732 1.0000\n Mg Mg1 1.0 0.48969091 0.15622616 0.46945366 1.0000\n Bi Bi1 1.0 0.65077631 0.6748711699999999 0.95061058 1.0000\n Bi Bi2 1.0 0.3393917899999999 0.32413153 0.00570292 1.0000\n O O1 1.0 0.28827184999999994 0.7804245200000001 0.75141503 1.0000\n O O2 1.0 0.20604348999999986 0.5031456700000002 0.29150626 1.0000\n O O3 1.0 0.34261148 0.027063280000000012 0.23604898999999996 1.0000\n O O4 1.0 0.85934013 0.4702401 0.7277161599999998 1.0000\n O O5 1.0 0.6338898399999999 0.00838156 0.79763717 1.0000\n O O6 1.0 0.7069392599999997 0.17345727000000002 0.2680135 1.0000\n Ni Ni1 1.0 0.5162581973599998 0.52335164552 0.5424104708799999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "73919dfa-691c-4e73-bdf1-ec05a8e2fe83", "mp_id": "mp-758762", "action_prompt": "Insert a Yb atom in the line between atoms at indices 20 and 0, and the inserted atom must be 2.20 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe4P8O28\n_chemical_formula_sum \"Li4 Fe4 P8 O28\"\n_cell_length_a 8.064649\n_cell_length_b 4.948896\n_cell_length_c 14.20387287\n_cell_angle_alpha 79.33603324\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.858352 0.952971 0.379078 1.0000\n Li Li2 1.0 0.358352 0.04702900000000001 0.12092199999999999 1.0000\n Li Li3 1.0 0.641648 0.9529710000000001 0.8790779999999998 1.0000\n Li Li4 1.0 0.141648 0.04702900000000003 0.620922 1.0000\n Fe Fe1 1.0 0.763952 0.670953 0.689019 1.0000\n Fe Fe2 1.0 0.263952 0.32904700000000003 0.8109809999999998 1.0000\n Fe Fe3 1.0 0.736048 0.670953 0.18901899999999996 1.0000\n Fe Fe4 1.0 0.236048 0.32904700000000003 0.310981 1.0000\n P P1 1.0 0.71841 0.262481 0.04427599999999999 1.0000\n P P2 1.0 0.471235 0.843101 0.3224939999999999 1.0000\n P P3 1.0 0.971235 0.15689899999999998 0.17750599999999994 1.0000\n P P4 1.0 0.21841 0.7375189999999999 0.45572399999999996 1.0000\n P P5 1.0 0.78159 0.26248099999999996 0.544276 1.0000\n P P6 1.0 0.028765 0.843101 0.8224939999999996 1.0000\n P P7 1.0 0.528765 0.15689899999999998 0.677506 1.0000\n P P8 1.0 0.28159 0.737519 0.955724 1.0000\n O O1 1.0 0.550707 0.8429219999999998 0.7076999999999999 1.0000\n O O2 1.0 0.854277 0.30951900000000004 0.23587499999999995 1.0000\n O O3 1.0 0.321434 0.4523730000000001 0.9303879999999997 1.0000\n O O4 1.0 0.132597 0.9668740000000001 0.38151599999999986 1.0000\n O O5 1.0 0.15271 0.24451999999999996 0.1862 1.0000\n O O6 1.0 0.195318 0.7566 0.557806 1.0000\n O O7 1.0 0.920442 0.22886799999999996 0.06693 1.0000\n O O8 1.0 0.420442 0.7711320000000002 0.43307 1.0000\n O O9 1.0 0.695318 0.24340000000000017 0.9421939999999996 1.0000\n O O10 1.0 0.65271 0.75548 0.3138 1.0000\n O O11 1.0 0.632597 0.033126000000000023 0.11848399999999996 1.0000\n O O12 1.0 0.821434 0.5476270000000001 0.569612 1.0000\n O O13 1.0 0.354277 0.690481 0.264125 1.0000\n O O14 1.0 0.050707 0.15707799999999986 0.7923 1.0000\n O O15 1.0 0.949293 0.8429219999999998 0.2077 1.0000\n O O16 1.0 0.645723 0.3095190000000001 0.7358749999999996 1.0000\n O O17 1.0 0.178566 0.452373 0.4303879999999998 1.0000\n O O18 1.0 0.367403 0.9668740000000001 0.8815159999999996 1.0000\n O O19 1.0 0.34729 0.24452000000000015 0.6861999999999997 1.0000\n O O20 1.0 0.304682 0.7566 0.057806 1.0000\n O O21 1.0 0.579558 0.22886799999999993 0.56693 1.0000\n O O22 1.0 0.079558 0.7711320000000002 0.9330699999999998 1.0000\n O O23 1.0 0.804682 0.24340000000000003 0.4421939999999998 1.0000\n O O24 1.0 0.84729 0.75548 0.8138 1.0000\n O O25 1.0 0.867403 0.033125999999999926 0.618484 1.0000\n O O26 1.0 0.678566 0.547627 0.069612 1.0000\n O O27 1.0 0.145723 0.690481 0.764125 1.0000\n O O28 1.0 0.449293 0.15707800000000008 0.29229999999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe4P8O28Yb\n_chemical_formula_sum \"Li4 Fe4 P8 O28 Yb1\"\n_cell_length_a 8.064649\n_cell_length_b 4.948896\n_cell_length_c 14.20387287\n_cell_angle_alpha 79.33603324\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.858352 0.952971 0.379078 1.0000\n Li Li2 1.0 0.358352 0.04702900000000001 0.12092199999999999 1.0000\n Li Li3 1.0 0.641648 0.9529710000000001 0.8790779999999998 1.0000\n Li Li4 1.0 0.141648 0.04702900000000003 0.620922 1.0000\n Fe Fe1 1.0 0.763952 0.670953 0.689019 1.0000\n Fe Fe2 1.0 0.263952 0.32904700000000003 0.8109809999999998 1.0000\n Fe Fe3 1.0 0.736048 0.670953 0.18901899999999996 1.0000\n Fe Fe4 1.0 0.236048 0.32904700000000003 0.310981 1.0000\n P P1 1.0 0.71841 0.262481 0.04427599999999999 1.0000\n P P2 1.0 0.471235 0.843101 0.3224939999999999 1.0000\n P P3 1.0 0.971235 0.15689899999999998 0.17750599999999994 1.0000\n P P4 1.0 0.21841 0.7375189999999999 0.45572399999999996 1.0000\n P P5 1.0 0.78159 0.26248099999999996 0.544276 1.0000\n P P6 1.0 0.028765 0.843101 0.8224939999999996 1.0000\n P P7 1.0 0.528765 0.15689899999999998 0.677506 1.0000\n P P8 1.0 0.28159 0.737519 0.955724 1.0000\n O O1 1.0 0.550707 0.8429219999999998 0.7076999999999999 1.0000\n O O2 1.0 0.854277 0.30951900000000004 0.23587499999999995 1.0000\n O O3 1.0 0.321434 0.4523730000000001 0.9303879999999997 1.0000\n O O4 1.0 0.132597 0.9668740000000001 0.38151599999999986 1.0000\n O O5 1.0 0.15271 0.24451999999999996 0.1862 1.0000\n O O6 1.0 0.195318 0.7566 0.557806 1.0000\n O O7 1.0 0.920442 0.22886799999999996 0.06693 1.0000\n O O8 1.0 0.420442 0.7711320000000002 0.43307 1.0000\n O O9 1.0 0.695318 0.24340000000000017 0.9421939999999996 1.0000\n O O10 1.0 0.65271 0.75548 0.3138 1.0000\n O O11 1.0 0.632597 0.033126000000000023 0.11848399999999996 1.0000\n O O12 1.0 0.821434 0.5476270000000001 0.569612 1.0000\n O O13 1.0 0.354277 0.690481 0.264125 1.0000\n O O14 1.0 0.050707 0.15707799999999986 0.7923 1.0000\n O O15 1.0 0.949293 0.8429219999999998 0.2077 1.0000\n O O16 1.0 0.645723 0.3095190000000001 0.7358749999999996 1.0000\n O O17 1.0 0.178566 0.452373 0.4303879999999998 1.0000\n O O18 1.0 0.367403 0.9668740000000001 0.8815159999999996 1.0000\n O O19 1.0 0.34729 0.24452000000000015 0.6861999999999997 1.0000\n O O20 1.0 0.304682 0.7566 0.057806 1.0000\n O O21 1.0 0.579558 0.22886799999999993 0.56693 1.0000\n O O22 1.0 0.079558 0.7711320000000002 0.9330699999999998 1.0000\n O O23 1.0 0.804682 0.24340000000000003 0.4421939999999998 1.0000\n O O24 1.0 0.84729 0.75548 0.8138 1.0000\n O O25 1.0 0.867403 0.033125999999999926 0.618484 1.0000\n O O26 1.0 0.678566 0.547627 0.069612 1.0000\n O O27 1.0 0.145723 0.690481 0.764125 1.0000\n O O28 1.0 0.449293 0.15707800000000008 0.29229999999999984 1.0000\n Yb Yb1 1.0 0.36087439000000004 0.4535130449999999 0.24309900999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f38e608f-6320-4dfa-9288-2d75140dfd96", "mp_id": "mp-1304017", "action_prompt": "Insert a Ni atom in the line between atoms at indices 8 and 10, and the inserted atom must be 4.01 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn6Co2O16\n_chemical_formula_sum \"Li4 Mn6 Co2 O16\"\n_cell_length_a 5.82743684\n_cell_length_b 8.45367559\n_cell_length_c 5.830694329999999\n_cell_angle_alpha 90.00683183\n_cell_angle_beta 89.99829138999999\n_cell_angle_gamma 90.31659584\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.241869 0.114984 0.999963 1.0000\n Li Li2 1.0 0.745483 0.615552 0.5000060000000001 1.0000\n Li Li3 1.0 0.758092 0.8850060000000003 3.4e-05 1.0000\n Li Li4 1.0 0.254469 0.38444100000000014 0.500002 1.0000\n Mn Mn1 1.0 0.753525 0.256712 0.253166 1.0000\n Mn Mn2 1.0 0.24644699999999997 0.743188 0.7468240000000003 1.0000\n Mn Mn3 1.0 0.753525 0.25672 0.746777 1.0000\n Mn Mn4 1.0 0.24646799999999994 0.743219 0.253186 1.0000\n Mn Mn5 1.0 0.500058 0.499995 0.999956 1.0000\n Mn Mn6 1.0 0.00013599999999999997 0.000204 0.500079 1.0000\n Co Co1 1.0 0.499968 7.000000000000003e-06 0.499982 1.0000\n Co Co2 1.0 6.899999999999974e-05 0.500019 1.9e-05 1.0000\n O O1 1.0 0.5254479999999999 0.2681220000000002 0.999951 1.0000\n O O2 1.0 0.029366999999999994 0.738161 0.49998900000000013 1.0000\n O O3 1.0 0.474557 0.731845 2.8e-05 1.0000\n O O4 1.0 0.9706109999999999 0.2618150000000001 0.50001 1.0000\n O O5 1.0 0.974566 0.271186 0.999964 1.0000\n O O6 1.0 0.463994 0.743742 0.500045 1.0000\n O O7 1.0 0.749095 0.48813700000000004 0.7816260000000002 1.0000\n O O8 1.0 0.239141 0.9681990000000001 0.266673 1.0000\n O O9 1.0 0.7490499999999999 0.4881750000000001 0.218329 1.0000\n O O10 1.0 0.239148 0.968152 0.7331800000000002 1.0000\n O O11 1.0 0.250976 0.511807 0.781718 1.0000\n O O12 1.0 0.760805 0.031866 0.266882 1.0000\n O O13 1.0 0.250964 0.511851 0.21828200000000003 1.0000\n O O14 1.0 0.760768 0.031826 0.733342 1.0000\n O O15 1.0 0.025408 0.728804 2.8e-05 1.0000\n O O16 1.0 0.5359929999999999 0.256264 0.49996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn6Co2O16Ni\n_chemical_formula_sum \"Li4 Mn6 Co2 O16 Ni1\"\n_cell_length_a 5.82743684\n_cell_length_b 8.45367559\n_cell_length_c 5.830694329999999\n_cell_angle_alpha 90.00683183\n_cell_angle_beta 89.99829138999999\n_cell_angle_gamma 90.31659584\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.241869 0.114984 0.999963 1.0000\n Li Li2 1.0 0.745483 0.615552 0.5000060000000001 1.0000\n Li Li3 1.0 0.758092 0.8850060000000003 3.4e-05 1.0000\n Li Li4 1.0 0.254469 0.38444100000000014 0.500002 1.0000\n Mn Mn1 1.0 0.753525 0.256712 0.253166 1.0000\n Mn Mn2 1.0 0.24644699999999997 0.743188 0.7468240000000003 1.0000\n Mn Mn3 1.0 0.753525 0.25672 0.746777 1.0000\n Mn Mn4 1.0 0.24646799999999994 0.743219 0.253186 1.0000\n Mn Mn5 1.0 0.500058 0.499995 0.999956 1.0000\n Mn Mn6 1.0 0.00013599999999999997 0.000204 0.500079 1.0000\n Co Co1 1.0 0.499968 7.000000000000003e-06 0.499982 1.0000\n Co Co2 1.0 6.899999999999974e-05 0.500019 1.9e-05 1.0000\n O O1 1.0 0.5254479999999999 0.2681220000000002 0.999951 1.0000\n O O2 1.0 0.029366999999999994 0.738161 0.49998900000000013 1.0000\n O O3 1.0 0.474557 0.731845 2.8e-05 1.0000\n O O4 1.0 0.9706109999999999 0.2618150000000001 0.50001 1.0000\n O O5 1.0 0.974566 0.271186 0.999964 1.0000\n O O6 1.0 0.463994 0.743742 0.500045 1.0000\n O O7 1.0 0.749095 0.48813700000000004 0.7816260000000002 1.0000\n O O8 1.0 0.239141 0.9681990000000001 0.266673 1.0000\n O O9 1.0 0.7490499999999999 0.4881750000000001 0.218329 1.0000\n O O10 1.0 0.239148 0.968152 0.7331800000000002 1.0000\n O O11 1.0 0.250976 0.511807 0.781718 1.0000\n O O12 1.0 0.760805 0.031866 0.266882 1.0000\n O O13 1.0 0.250964 0.511851 0.21828200000000003 1.0000\n O O14 1.0 0.760768 0.031826 0.733342 1.0000\n O O15 1.0 0.025408 0.728804 2.8e-05 1.0000\n O O16 1.0 0.5359929999999999 0.256264 0.49996 1.0000\n Ni Ni1 1.0 0.4999876199999999 0.10900438400000004 0.6089763319999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10d62e17-73f9-47bf-ad3e-296613bb4491", "mp_id": "mp-1224634", "action_prompt": "Insert a He atom in the line between atoms at indices 34 and 27, and the inserted atom must be 4.29 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24\n_chemical_formula_sum \"In9 Ga3 Bi4 S24\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n", "output": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24He\n_chemical_formula_sum \"In9 Ga3 Bi4 S24 He1\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n He He1 1.0 0.24999999999999992 0.5759724700000001 0.73794455 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "033e7786-1bbe-4810-8008-ef9756e4c1c4", "mp_id": "mp-541971", "action_prompt": "Insert a H atom in the line between atoms at indices 0 and 2, and the inserted atom must be 0.74 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm2Ni12P7\n_chemical_formula_sum \"Tm2 Ni12 P7\"\n_cell_length_a 8.95021444\n_cell_length_b 8.95019988\n_cell_length_c 3.6448585100000006\n_cell_angle_alpha 89.99999178\n_cell_angle_beta 90.00000702\n_cell_angle_gamma 119.99714150999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.66666538 0.33334083 0.4999999699999999 1.0000\n Tm Tm2 1.0 0.33333058000000015 0.66666012 0.9999999600000001 1.0000\n Ni Ni1 1.0 0.4343802200000001 0.06220033 0.9999995299999997 1.0000\n Ni Ni2 1.0 0.6278210400000002 0.56562507 0.9999996999999998 1.0000\n Ni Ni3 1.0 0.93779175 0.37216262 0.9999999600000001 1.0000\n Ni Ni4 1.0 0.15266318 0.27517933 0.9999999300000001 1.0000\n Ni Ni5 1.0 0.12251130000000002 0.84734436 1.6e-07 1.0000\n Ni Ni6 1.0 0.7248223100000003 0.8774925 0.9999998199999998 1.0000\n Ni Ni7 1.0 0.38143188 0.43183615 0.4999999699999999 1.0000\n Ni Ni8 1.0 0.050405729999999996 0.6185693 0.50000009 1.0000\n Ni Ni9 1.0 0.5681678900000001 0.94959168 0.49999985999999996 1.0000\n Ni Ni10 1.0 0.21562773 0.09390425 0.49999999 1.0000\n Ni Ni11 1.0 0.87827518 0.7843764799999999 0.50000151 1.0000\n Ni Ni12 1.0 0.90611282 0.12170938 0.50000089 1.0000\n P P1 1.0 1.2910000000054776e-05 0.99999867 0.0 1.0000\n P P2 1.0 0.4085723400000001 0.29528733 0.99999991 1.0000\n P P3 1.0 0.8867197300000002 0.5914433 0.9999999199999999 1.0000\n P P4 1.0 0.70468956 0.11327847 0.99999994 1.0000\n P P5 1.0 0.11141903 0.40599292 0.50000009 1.0000\n P P6 1.0 0.29456238 0.88859464 0.49999985999999996 1.0000\n P P7 1.0 0.5940200500000004 0.70541226 0.49999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm2Ni12P7H\n_chemical_formula_sum \"Tm2 Ni12 P7 H1\"\n_cell_length_a 8.95021444\n_cell_length_b 8.95019988\n_cell_length_c 3.6448585100000006\n_cell_angle_alpha 89.99999178\n_cell_angle_beta 90.00000702\n_cell_angle_gamma 119.99714150999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.66666538 0.33334083 0.4999999699999999 1.0000\n Tm Tm2 1.0 0.33333058000000015 0.66666012 0.9999999600000001 1.0000\n Ni Ni1 1.0 0.4343802200000001 0.06220033 0.9999995299999997 1.0000\n Ni Ni2 1.0 0.6278210400000002 0.56562507 0.9999996999999998 1.0000\n Ni Ni3 1.0 0.93779175 0.37216262 0.9999999600000001 1.0000\n Ni Ni4 1.0 0.15266318 0.27517933 0.9999999300000001 1.0000\n Ni Ni5 1.0 0.12251130000000002 0.84734436 1.6e-07 1.0000\n Ni Ni6 1.0 0.7248223100000003 0.8774925 0.9999998199999998 1.0000\n Ni Ni7 1.0 0.38143188 0.43183615 0.4999999699999999 1.0000\n Ni Ni8 1.0 0.050405729999999996 0.6185693 0.50000009 1.0000\n Ni Ni9 1.0 0.5681678900000001 0.94959168 0.49999985999999996 1.0000\n Ni Ni10 1.0 0.21562773 0.09390425 0.49999999 1.0000\n Ni Ni11 1.0 0.87827518 0.7843764799999999 0.50000151 1.0000\n Ni Ni12 1.0 0.90611282 0.12170938 0.50000089 1.0000\n P P1 1.0 1.2910000000054776e-05 0.99999867 0.0 1.0000\n P P2 1.0 0.4085723400000001 0.29528733 0.99999991 1.0000\n P P3 1.0 0.8867197300000002 0.5914433 0.9999999199999999 1.0000\n P P4 1.0 0.70468956 0.11327847 0.99999994 1.0000\n P P5 1.0 0.11141903 0.40599292 0.50000009 1.0000\n P P6 1.0 0.29456238 0.88859464 0.49999985999999996 1.0000\n P P7 1.0 0.5940200500000004 0.70541226 0.49999994 1.0000\n H H1 1.0 0.6074326642000001 0.2642000025 0.6274998578 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b5c6236e-09f5-4ec3-b363-71ba3a85fc5a", "mp_id": "mp-1247520", "action_prompt": "Insert a Sn atom in the line between atoms at indices 4 and 5, and the inserted atom must be 1.68 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Re4N8\n_chemical_formula_sum \"Ca6 Re4 N8\"\n_cell_length_a 7.07157795\n_cell_length_b 9.1900106\n_cell_length_c 5.36736206\n_cell_angle_alpha 90.00000385\n_cell_angle_beta 93.61192825000002\n_cell_angle_gamma 130.52539222\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.211587 0.935912 0.019337999999999998 1.0000\n Ca Ca2 1.0 0.788413 0.724325 0.480662 1.0000\n Ca Ca3 1.0 0.788413 0.064088 0.980662 1.0000\n Ca Ca4 1.0 0.21158700000000003 0.275675 0.519338 1.0000\n Ca Ca5 1.0 0.0 0.566486 0.75 1.0000\n Ca Ca6 1.0 0.9999999999999998 0.43351399999999984 0.24999999999999994 1.0000\n Re Re1 1.0 0.51859 0.147827 0.563025 1.0000\n Re Re2 1.0 0.48141000000000006 0.629237 0.9369749999999998 1.0000\n Re Re3 1.0 0.48140999999999995 0.8521729999999998 0.4369749999999999 1.0000\n Re Re4 1.0 0.51859 0.370763 0.063025 1.0000\n N N1 1.0 0.22056699999999987 0.8721079999999998 0.560104 1.0000\n N N2 1.0 0.7794329999999998 0.6515399999999998 0.9398959999999998 1.0000\n N N3 1.0 0.779433 0.127892 0.439896 1.0000\n N N4 1.0 0.22056699999999999 0.34845999999999994 0.060104 1.0000\n N N5 1.0 0.65867 0.254104 0.907536 1.0000\n N N6 1.0 0.34132999999999997 0.595434 0.5924639999999999 1.0000\n N N7 1.0 0.34132999999999997 0.7458959999999999 0.09246399999999999 1.0000\n N N8 1.0 0.65867 0.404566 0.407536 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Re4N8Sn\n_chemical_formula_sum \"Ca6 Re4 N8 Sn1\"\n_cell_length_a 7.07157795\n_cell_length_b 9.1900106\n_cell_length_c 5.36736206\n_cell_angle_alpha 90.00000385\n_cell_angle_beta 93.61192825000002\n_cell_angle_gamma 130.52539222\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.211587 0.935912 0.019337999999999998 1.0000\n Ca Ca2 1.0 0.788413 0.724325 0.480662 1.0000\n Ca Ca3 1.0 0.788413 0.064088 0.980662 1.0000\n Ca Ca4 1.0 0.21158700000000003 0.275675 0.519338 1.0000\n Ca Ca5 1.0 0.0 0.566486 0.75 1.0000\n Ca Ca6 1.0 0.9999999999999998 0.43351399999999984 0.24999999999999994 1.0000\n Re Re1 1.0 0.51859 0.147827 0.563025 1.0000\n Re Re2 1.0 0.48141000000000006 0.629237 0.9369749999999998 1.0000\n Re Re3 1.0 0.48140999999999995 0.8521729999999998 0.4369749999999999 1.0000\n Re Re4 1.0 0.51859 0.370763 0.063025 1.0000\n N N1 1.0 0.22056699999999987 0.8721079999999998 0.560104 1.0000\n N N2 1.0 0.7794329999999998 0.6515399999999998 0.9398959999999998 1.0000\n N N3 1.0 0.779433 0.127892 0.439896 1.0000\n N N4 1.0 0.22056699999999999 0.34845999999999994 0.060104 1.0000\n N N5 1.0 0.65867 0.254104 0.907536 1.0000\n N N6 1.0 0.34132999999999997 0.595434 0.5924639999999999 1.0000\n N N7 1.0 0.34132999999999997 0.7458959999999999 0.09246399999999999 1.0000\n N N8 1.0 0.65867 0.404566 0.407536 1.0000\n Sn Sn1 1.0 0.9999999999999999 0.4905589879999999 0.46449999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b148eb1-5166-4c23-9492-70d0427c7b40", "mp_id": "mp-1172905", "action_prompt": "Insert a Ni atom in the line between atoms at indices 7 and 0, and the inserted atom must be 1.25 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag3Bi3S6\n_chemical_formula_sum \"Ag3 Bi3 S6\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag3Bi3S6Ni\n_chemical_formula_sum \"Ag3 Bi3 S6 Ni1\"\n_cell_length_a 4.04844097\n_cell_length_b 4.04844097\n_cell_length_c 19.110277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001577\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.33333300000000016 0.666667 0.6687030000000002 1.0000\n Ag Ag2 1.0 0.6666670000000002 0.33333300000000005 0.331297 1.0000\n Ag Ag3 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.6666670000000002 0.33333300000000005 0.834929 1.0000\n Bi Bi2 1.0 0.33333300000000016 0.666667 0.165071 1.0000\n Bi Bi3 1.0 0.0 0.0 0.49999999999999994 1.0000\n S S1 1.0 0.6666670000000002 0.33333300000000005 0.586455 1.0000\n S S2 1.0 0.0 0.0 0.749219 1.0000\n S S3 1.0 0.33333300000000016 0.666667 0.920715 1.0000\n S S4 1.0 0.0 0.0 0.250781 1.0000\n S S5 1.0 0.6666670000000002 0.33333300000000005 0.079285 1.0000\n S S6 1.0 0.33333300000000016 0.666667 0.41354500000000005 1.0000\n Ni Ni1 1.0 0.14933318400000006 0.298666816 0.7131478320000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "46e12294-4962-4f43-93cd-c8c4e9926976", "mp_id": "mp-772276", "action_prompt": "Insert a Lu atom in the line between atoms at indices 20 and 12, and the inserted atom must be 1.30 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4P4O20\n_chemical_formula_sum \"Cr4 P4 O20\"\n_cell_length_a 5.180952\n_cell_length_b 8.38677856\n_cell_length_c 9.309508530000002\n_cell_angle_alpha 102.25086210999999\n_cell_angle_beta 104.36657557999999\n_cell_angle_gamma 91.41059046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.749713 0.227722 0.557023 1.0000\n Cr Cr2 1.0 0.31339 0.267219 0.056338 1.0000\n Cr Cr3 1.0 0.68661 0.7327810000000001 0.9436620000000001 1.0000\n Cr Cr4 1.0 0.250287 0.772278 0.442977 1.0000\n P P1 1.0 0.72389 0.07995099999999998 0.845549 1.0000\n P P2 1.0 0.13340299999999994 0.515429 0.810201 1.0000\n P P3 1.0 0.8665970000000001 0.484571 0.189799 1.0000\n P P4 1.0 0.27611 0.920049 0.154451 1.0000\n O O1 1.0 0.665478 0.10277600000000005 0.675496 1.0000\n O O2 1.0 0.02344700000000004 0.119805 0.910643 1.0000\n O O3 1.0 0.8345050000000002 0.119265 0.417007 1.0000\n O O4 1.0 0.5550670000000001 0.19029700000000002 0.9300240000000001 1.0000\n O O5 1.0 0.361829 0.10223199999999996 0.171429 1.0000\n O O6 1.0 0.02717100000000002 0.37019 0.662465 1.0000\n O O7 1.0 0.489594 0.313289 0.495123 1.0000\n O O8 1.0 0.620223 0.398231 0.211241 1.0000\n O O9 1.0 0.2205869999999999 0.436591 0.947347 1.0000\n O O10 1.0 0.908187 0.626702 0.817075 1.0000\n O O11 1.0 0.09181299999999999 0.3732979999999999 0.182925 1.0000\n O O12 1.0 0.779413 0.563409 0.052653 1.0000\n O O13 1.0 0.379777 0.601769 0.788759 1.0000\n O O14 1.0 0.5104059999999999 0.6867109999999996 0.504877 1.0000\n O O15 1.0 0.9728290000000002 0.62981 0.337535 1.0000\n O O16 1.0 0.638171 0.897768 0.828571 1.0000\n O O17 1.0 0.4449330000000001 0.809703 0.069976 1.0000\n O O18 1.0 0.1654950000000001 0.880735 0.582993 1.0000\n O O19 1.0 0.976553 0.880195 0.089357 1.0000\n O O20 1.0 0.334522 0.8972239999999997 0.324504 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4P4O20Lu\n_chemical_formula_sum \"Cr4 P4 O20 Lu1\"\n_cell_length_a 5.180952\n_cell_length_b 8.38677856\n_cell_length_c 9.309508530000002\n_cell_angle_alpha 102.25086210999999\n_cell_angle_beta 104.36657557999999\n_cell_angle_gamma 91.41059046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.749713 0.227722 0.557023 1.0000\n Cr Cr2 1.0 0.31339 0.267219 0.056338 1.0000\n Cr Cr3 1.0 0.68661 0.7327810000000001 0.9436620000000001 1.0000\n Cr Cr4 1.0 0.250287 0.772278 0.442977 1.0000\n P P1 1.0 0.72389 0.07995099999999998 0.845549 1.0000\n P P2 1.0 0.13340299999999994 0.515429 0.810201 1.0000\n P P3 1.0 0.8665970000000001 0.484571 0.189799 1.0000\n P P4 1.0 0.27611 0.920049 0.154451 1.0000\n O O1 1.0 0.665478 0.10277600000000005 0.675496 1.0000\n O O2 1.0 0.02344700000000004 0.119805 0.910643 1.0000\n O O3 1.0 0.8345050000000002 0.119265 0.417007 1.0000\n O O4 1.0 0.5550670000000001 0.19029700000000002 0.9300240000000001 1.0000\n O O5 1.0 0.361829 0.10223199999999996 0.171429 1.0000\n O O6 1.0 0.02717100000000002 0.37019 0.662465 1.0000\n O O7 1.0 0.489594 0.313289 0.495123 1.0000\n O O8 1.0 0.620223 0.398231 0.211241 1.0000\n O O9 1.0 0.2205869999999999 0.436591 0.947347 1.0000\n O O10 1.0 0.908187 0.626702 0.817075 1.0000\n O O11 1.0 0.09181299999999999 0.3732979999999999 0.182925 1.0000\n O O12 1.0 0.779413 0.563409 0.052653 1.0000\n O O13 1.0 0.379777 0.601769 0.788759 1.0000\n O O14 1.0 0.5104059999999999 0.6867109999999996 0.504877 1.0000\n O O15 1.0 0.9728290000000002 0.62981 0.337535 1.0000\n O O16 1.0 0.638171 0.897768 0.828571 1.0000\n O O17 1.0 0.4449330000000001 0.809703 0.069976 1.0000\n O O18 1.0 0.1654950000000001 0.880735 0.582993 1.0000\n O O19 1.0 0.976553 0.880195 0.089357 1.0000\n O O20 1.0 0.334522 0.8972239999999997 0.324504 1.0000\n Lu Lu1 1.0 0.376079712 0.498864378 0.6615890200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0af2e42-0988-4915-bc7a-a2cef8087ec7", "mp_id": "mp-28092", "action_prompt": "Insert a Mc atom in the line between atoms at indices 40 and 61, and the inserted atom must be 7.94 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural B40H52O2\n_chemical_formula_sum \"B40 H52 O2\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural B40H52O2Mc\n_chemical_formula_sum \"B40 H52 O2 Mc1\"\n_cell_length_a 13.41078563\n_cell_length_b 13.41078563\n_cell_length_c 10.39757687\n_cell_angle_alpha 84.05207654\n_cell_angle_beta 84.05207654\n_cell_angle_gamma 33.33214107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0 0.9011600000000002 0.7811720000000003 0.625747 1.0000\n B B2 1.0 0.21882800000000002 0.09884 0.8742529999999998 1.0000\n B B3 1.0 0.09883999999999994 0.21882800000000008 0.374253 1.0000\n B B4 1.0 0.7811719999999996 0.9011600000000003 0.125747 1.0000\n B B5 1.0 0.9991400000000003 0.635286 0.7620129999999999 1.0000\n B B6 1.0 0.3647140000000001 0.0008599999999999986 0.737987 1.0000\n B B7 1.0 0.0008600000000000051 0.364714 0.23798699999999998 1.0000\n B B8 1.0 0.635286 0.9991400000000004 0.262013 1.0000\n B B9 1.0 0.23239299999999985 0.46746400000000016 0.754221 1.0000\n B B10 1.0 0.5325359999999997 0.7676070000000004 0.745779 1.0000\n B B11 1.0 0.7676069999999999 0.532536 0.245779 1.0000\n B B12 1.0 0.46746399999999994 0.23239300000000004 0.254221 1.0000\n B B13 1.0 0.297415 0.554078 0.723329 1.0000\n B B14 1.0 0.4459220000000002 0.702585 0.776671 1.0000\n B B15 1.0 0.7025849999999999 0.44592200000000015 0.276671 1.0000\n B B16 1.0 0.5540779999999998 0.29741500000000015 0.22332899999999997 1.0000\n B B17 1.0 0.11270099999999997 0.7965480000000001 0.70868 1.0000\n B B18 1.0 0.20345199999999977 0.8872990000000003 0.79132 1.0000\n B B19 1.0 0.887299 0.20345200000000008 0.29132 1.0000\n B B20 1.0 0.796548 0.11270100000000004 0.20868 1.0000\n B B21 1.0 0.9618190000000001 0.871466 0.599226 1.0000\n B B22 1.0 0.12853399999999998 0.03818100000000001 0.900774 1.0000\n B B23 1.0 0.038181 0.128534 0.400774 1.0000\n B B24 1.0 0.8714660000000001 0.9618190000000003 0.09922599999999998 1.0000\n B B25 1.0 0.10993300000000025 0.538528 0.617024 1.0000\n B B26 1.0 0.4614719999999998 0.8900670000000002 0.8829759999999999 1.0000\n B B27 1.0 0.8900670000000003 0.46147200000000016 0.382976 1.0000\n B B28 1.0 0.5385280000000002 0.109933 0.117024 1.0000\n B B29 1.0 0.28542499999999976 0.48440800000000017 0.599754 1.0000\n B B30 1.0 0.515592 0.714575 0.900246 1.0000\n B B31 1.0 0.7145750000000002 0.515592 0.400246 1.0000\n B B32 1.0 0.48440799999999995 0.2854250000000002 0.09975399999999998 1.0000\n B B33 1.0 0.20412999999999976 0.6766310000000003 0.570006 1.0000\n B B34 1.0 0.3233690000000001 0.79587 0.9299939999999999 1.0000\n B B35 1.0 0.7958699999999999 0.32336900000000013 0.429994 1.0000\n B B36 1.0 0.676631 0.20413 0.070006 1.0000\n B B37 1.0 0.07758699999999999 0.681953 0.520564 1.0000\n B B38 1.0 0.318047 0.9224130000000003 0.979436 1.0000\n B B39 1.0 0.9224129999999999 0.318047 0.479436 1.0000\n B B40 1.0 0.681953 0.07758700000000003 0.020564 1.0000\n H H1 1.0 0.8580110000000001 0.8094870000000003 0.758699 1.0000\n H H2 1.0 0.190513 0.141989 0.741301 1.0000\n H H3 1.0 0.141989 0.190513 0.241301 1.0000\n H H4 1.0 0.8094870000000004 0.858011 0.258699 1.0000\n H H5 1.0 0.09527400000000001 0.588479 0.849061 1.0000\n H H6 1.0 0.41152099999999997 0.904726 0.650939 1.0000\n H H7 1.0 0.9047260000000004 0.411521 0.150939 1.0000\n H H8 1.0 0.5884790000000002 0.09527399999999998 0.349061 1.0000\n H H9 1.0 0.1725169999999998 0.6756120000000003 0.8085489999999999 1.0000\n H H10 1.0 0.32438799999999984 0.8274830000000003 0.691451 1.0000\n H H11 1.0 0.8274830000000002 0.324388 0.191451 1.0000\n H H12 1.0 0.675612 0.172517 0.308549 1.0000\n H H13 1.0 0.940705 0.893779 0.722758 1.0000\n H H14 1.0 0.10622099999999998 0.059295000000000035 0.7772419999999999 1.0000\n H H15 1.0 0.059294999999999994 0.106221 0.277242 1.0000\n H H16 1.0 0.8937790000000001 0.940705 0.222758 1.0000\n H H17 1.0 0.7583660000000001 0.8752620000000003 0.588244 1.0000\n H H18 1.0 0.124738 0.24163399999999996 0.911756 1.0000\n H H19 1.0 0.24163400000000004 0.12473800000000002 0.411756 1.0000\n H H20 1.0 0.8752619999999998 0.7583660000000003 0.088244 1.0000\n H H21 1.0 0.88396 0.5011210000000001 0.824975 1.0000\n H H22 1.0 0.49887899999999996 0.11604000000000003 0.6750249999999999 1.0000\n H H23 1.0 0.11604000000000003 0.498879 0.175025 1.0000\n H H24 1.0 0.501121 0.8839600000000001 0.324975 1.0000\n H H25 1.0 0.33593700000000004 0.328598 0.8159739999999999 1.0000\n H H26 1.0 0.6714020000000002 0.664063 0.684026 1.0000\n H H27 1.0 0.6640629999999996 0.6714020000000004 0.184026 1.0000\n H H28 1.0 0.3285979999999998 0.3359370000000003 0.315974 1.0000\n H H29 1.0 0.438718 0.46167500000000017 0.761971 1.0000\n H H30 1.0 0.5383250000000002 0.561282 0.7380289999999999 1.0000\n H H31 1.0 0.5612820000000001 0.538325 0.238029 1.0000\n H H32 1.0 0.46167500000000006 0.438718 0.261971 1.0000\n H H33 1.0 0.8534280000000001 0.01779200000000001 0.547959 1.0000\n H H34 1.0 0.9822080000000001 0.14657200000000004 0.952041 1.0000\n H H35 1.0 0.14657199999999973 0.9822080000000003 0.452041 1.0000\n H H36 1.0 0.0177920000000001 0.853428 0.047959 1.0000\n H H37 1.0 0.12753199999999984 0.44747400000000015 0.567816 1.0000\n H H38 1.0 0.5525259999999999 0.8724680000000004 0.932184 1.0000\n H H39 1.0 0.8724680000000001 0.5525260000000001 0.43218399999999996 1.0000\n H H40 1.0 0.447474 0.127532 0.067816 1.0000\n H H41 1.0 0.42936 0.343915 0.5531069999999999 1.0000\n H H42 1.0 0.656085 0.57064 0.9468929999999999 1.0000\n H H43 1.0 0.70563 0.04930199999999999 0.907813 1.0000\n H H44 1.0 0.9506980000000006 0.29437 0.592187 1.0000\n H H45 1.0 0.29436999999999974 0.9506980000000004 0.092187 1.0000\n H H46 1.0 0.049302000000000026 0.70563 0.407813 1.0000\n H H47 1.0 0.673836 0.278067 0.991696 1.0000\n H H48 1.0 0.7219329999999999 0.3261640000000002 0.508304 1.0000\n H H49 1.0 0.32616399999999995 0.721933 0.008304 1.0000\n H H50 1.0 0.278067 0.673836 0.491696 1.0000\n H H51 1.0 0.3439150000000001 0.42936 0.053107 1.0000\n H H52 1.0 0.57064 0.656085 0.44689300000000004 1.0000\n O O1 1.0 0.09557800000000001 0.904422 0.75 1.0000\n O O2 1.0 0.9044220000000001 0.095578 0.25 1.0000\n Mc Mc1 1.0 0.6500735720000002 0.4079811870000001 0.7102517539999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1e33b7a-6cda-46ad-9183-2de1748c5a26", "mp_id": "mp-1519716", "action_prompt": "Insert a Co atom in the line between atoms at indices 9 and 33, and the inserted atom must be 1.62 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr4Mg4Bi8O24\n_chemical_formula_sum \"Pr4 Mg4 Bi8 O24\"\n_cell_length_a 8.43650062\n_cell_length_b 8.43650062\n_cell_length_c 8.43650062\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.25 0.75 0.75 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.75 0.75 0.25 1.0000\n Mg Mg1 1.0 0.75 0.75 0.75 1.0000\n Mg Mg2 1.0 0.75 0.25 0.25 1.0000\n Mg Mg3 1.0 0.25 0.75 0.25 1.0000\n Mg Mg4 1.0 0.25 0.25 0.75 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.0 0.0 1.0000\n Bi Bi3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Bi Bi5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Bi Bi6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.19959455000000004 0.32189511 0.51557534 1.0000\n O O2 1.0 0.19959455000000004 0.67810489 0.48442466000000006 1.0000\n O O3 1.0 0.8004054500000001 0.32189511 0.48442466000000006 1.0000\n O O4 1.0 0.8004054500000001 0.67810489 0.51557534 1.0000\n O O5 1.0 0.32189511 0.51557534 0.19959455000000004 1.0000\n O O6 1.0 0.67810489 0.48442466000000006 0.19959455000000004 1.0000\n O O7 1.0 0.32189511 0.48442466000000006 0.8004054500000001 1.0000\n O O8 1.0 0.67810489 0.51557534 0.8004054500000001 1.0000\n O O9 1.0 0.51557534 0.19959455000000004 0.32189511 1.0000\n O O10 1.0 0.48442466000000006 0.19959455000000004 0.67810489 1.0000\n O O11 1.0 0.48442466000000006 0.8004054500000001 0.32189511 1.0000\n O O12 1.0 0.51557534 0.8004054500000001 0.67810489 1.0000\n O O13 1.0 0.30040545 0.17810489 0.98442466 1.0000\n O O14 1.0 0.30040545 0.82189511 0.01557534 1.0000\n O O15 1.0 0.69959455 0.17810489 0.01557534 1.0000\n O O16 1.0 0.69959455 0.82189511 0.98442466 1.0000\n O O17 1.0 0.17810489 0.98442466 0.30040545 1.0000\n O O18 1.0 0.82189511 0.01557534 0.30040545 1.0000\n O O19 1.0 0.17810489 0.01557534 0.69959455 1.0000\n O O20 1.0 0.82189511 0.98442466 0.69959455 1.0000\n O O21 1.0 0.98442466 0.30040545 0.17810489 1.0000\n O O22 1.0 0.01557534 0.30040545 0.82189511 1.0000\n O O23 1.0 0.01557534 0.69959455 0.17810489 1.0000\n O O24 1.0 0.98442466 0.69959455 0.82189511 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr4Mg4Bi8O24Co\n_chemical_formula_sum \"Pr4 Mg4 Bi8 O24 Co1\"\n_cell_length_a 8.43650062\n_cell_length_b 8.43650062\n_cell_length_c 8.43650062\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.25 0.25 0.25 1.0000\n Pr Pr2 1.0 0.25 0.75 0.75 1.0000\n Pr Pr3 1.0 0.75 0.25 0.75 1.0000\n Pr Pr4 1.0 0.75 0.75 0.25 1.0000\n Mg Mg1 1.0 0.75 0.75 0.75 1.0000\n Mg Mg2 1.0 0.75 0.25 0.25 1.0000\n Mg Mg3 1.0 0.25 0.75 0.25 1.0000\n Mg Mg4 1.0 0.25 0.25 0.75 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Bi Bi2 1.0 0.0 0.0 0.0 1.0000\n Bi Bi3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Bi Bi4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Bi Bi5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Bi Bi6 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Bi Bi7 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Bi Bi8 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.19959455000000004 0.32189511 0.51557534 1.0000\n O O2 1.0 0.19959455000000004 0.67810489 0.48442466000000006 1.0000\n O O3 1.0 0.8004054500000001 0.32189511 0.48442466000000006 1.0000\n O O4 1.0 0.8004054500000001 0.67810489 0.51557534 1.0000\n O O5 1.0 0.32189511 0.51557534 0.19959455000000004 1.0000\n O O6 1.0 0.67810489 0.48442466000000006 0.19959455000000004 1.0000\n O O7 1.0 0.32189511 0.48442466000000006 0.8004054500000001 1.0000\n O O8 1.0 0.67810489 0.51557534 0.8004054500000001 1.0000\n O O9 1.0 0.51557534 0.19959455000000004 0.32189511 1.0000\n O O10 1.0 0.48442466000000006 0.19959455000000004 0.67810489 1.0000\n O O11 1.0 0.48442466000000006 0.8004054500000001 0.32189511 1.0000\n O O12 1.0 0.51557534 0.8004054500000001 0.67810489 1.0000\n O O13 1.0 0.30040545 0.17810489 0.98442466 1.0000\n O O14 1.0 0.30040545 0.82189511 0.01557534 1.0000\n O O15 1.0 0.69959455 0.17810489 0.01557534 1.0000\n O O16 1.0 0.69959455 0.82189511 0.98442466 1.0000\n O O17 1.0 0.17810489 0.98442466 0.30040545 1.0000\n O O18 1.0 0.82189511 0.01557534 0.30040545 1.0000\n O O19 1.0 0.17810489 0.01557534 0.69959455 1.0000\n O O20 1.0 0.82189511 0.98442466 0.69959455 1.0000\n O O21 1.0 0.98442466 0.30040545 0.17810489 1.0000\n O O22 1.0 0.01557534 0.30040545 0.82189511 1.0000\n O O23 1.0 0.01557534 0.69959455 0.17810489 1.0000\n O O24 1.0 0.98442466 0.69959455 0.82189511 1.0000\n Co Co1 1.0 0.1808169242 0.0034265748 0.066089199 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1c4da649-416b-4174-b1af-5d798d8a35b6", "mp_id": "mp-1197452", "action_prompt": "Insert a Sc atom in the line between atoms at indices 27 and 33, and the inserted atom must be 0.35 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4P4C20O8\n_chemical_formula_sum \"Ni4 P4 C20 O8\"\n_cell_length_a 7.12980752\n_cell_length_b 10.5379638\n_cell_length_c 12.190615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 83.76935544\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.444661 0.23812200000000003 0.552432 1.0000\n Ni Ni2 1.0 0.9446610000000003 0.738122 0.9475680000000001 1.0000\n Ni Ni3 1.0 0.555339 0.761878 0.44756800000000013 1.0000\n Ni Ni4 1.0 0.055339 0.261878 0.052432000000000006 1.0000\n P P1 1.0 0.45533100000000015 0.44946 0.7627660000000002 1.0000\n P P2 1.0 0.9553309999999999 0.94946 0.737234 1.0000\n P P3 1.0 0.5446690000000003 0.55054 0.237234 1.0000\n P P4 1.0 0.04466900000000002 0.050539999999999995 0.262766 1.0000\n C C1 1.0 0.426389 0.369065 0.638691 1.0000\n C C2 1.0 0.926389 0.869065 0.861309 1.0000\n C C3 1.0 0.5736110000000003 0.630935 0.361309 1.0000\n C C4 1.0 0.07361100000000001 0.130935 0.138691 1.0000\n C C5 1.0 0.666882 0.34245 0.832436 1.0000\n C C6 1.0 0.166882 0.8424499999999999 0.667564 1.0000\n C C7 1.0 0.333118 0.65755 0.16756400000000002 1.0000\n C C8 1.0 0.8331180000000002 0.15755 0.332436 1.0000\n C C9 1.0 0.736424 0.41455899999999996 0.7527160000000002 1.0000\n C C10 1.0 0.23642400000000016 0.914559 0.7472840000000002 1.0000\n C C11 1.0 0.263576 0.585441 0.24728400000000003 1.0000\n C C12 1.0 0.7635760000000003 0.085441 0.252716 1.0000\n C C13 1.0 0.6843980000000001 0.540313 0.735958 1.0000\n C C14 1.0 0.184398 0.040313 0.764042 1.0000\n C C15 1.0 0.315602 0.459687 0.264042 1.0000\n C C16 1.0 0.815602 0.959687 0.235958 1.0000\n C C17 1.0 0.5840260000000004 0.9907810000000001 0.540004 1.0000\n C C18 1.0 0.08402600000000002 0.490781 0.959996 1.0000\n C C19 1.0 0.415974 0.009219 0.459996 1.0000\n C C20 1.0 0.915974 0.509219 0.040004 1.0000\n O O1 1.0 0.623102 0.089281 0.591137 1.0000\n O O2 1.0 0.12310200000000007 0.589281 0.9088630000000002 1.0000\n O O3 1.0 0.376898 0.910719 0.4088630000000001 1.0000\n O O4 1.0 0.8768980000000003 0.41071899999999995 0.091137 1.0000\n O O5 1.0 0.330354 0.12066900000000001 0.451429 1.0000\n O O6 1.0 0.8303540000000003 0.620669 0.04857100000000001 1.0000\n O O7 1.0 0.6696460000000001 0.8793309999999999 0.548571 1.0000\n O O8 1.0 0.169646 0.379331 0.9514290000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4P4C20O8Sc\n_chemical_formula_sum \"Ni4 P4 C20 O8 Sc1\"\n_cell_length_a 7.12980752\n_cell_length_b 10.5379638\n_cell_length_c 12.190615\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 83.76935544\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.444661 0.23812200000000003 0.552432 1.0000\n Ni Ni2 1.0 0.9446610000000003 0.738122 0.9475680000000001 1.0000\n Ni Ni3 1.0 0.555339 0.761878 0.44756800000000013 1.0000\n Ni Ni4 1.0 0.055339 0.261878 0.052432000000000006 1.0000\n P P1 1.0 0.45533100000000015 0.44946 0.7627660000000002 1.0000\n P P2 1.0 0.9553309999999999 0.94946 0.737234 1.0000\n P P3 1.0 0.5446690000000003 0.55054 0.237234 1.0000\n P P4 1.0 0.04466900000000002 0.050539999999999995 0.262766 1.0000\n C C1 1.0 0.426389 0.369065 0.638691 1.0000\n C C2 1.0 0.926389 0.869065 0.861309 1.0000\n C C3 1.0 0.5736110000000003 0.630935 0.361309 1.0000\n C C4 1.0 0.07361100000000001 0.130935 0.138691 1.0000\n C C5 1.0 0.666882 0.34245 0.832436 1.0000\n C C6 1.0 0.166882 0.8424499999999999 0.667564 1.0000\n C C7 1.0 0.333118 0.65755 0.16756400000000002 1.0000\n C C8 1.0 0.8331180000000002 0.15755 0.332436 1.0000\n C C9 1.0 0.736424 0.41455899999999996 0.7527160000000002 1.0000\n C C10 1.0 0.23642400000000016 0.914559 0.7472840000000002 1.0000\n C C11 1.0 0.263576 0.585441 0.24728400000000003 1.0000\n C C12 1.0 0.7635760000000003 0.085441 0.252716 1.0000\n C C13 1.0 0.6843980000000001 0.540313 0.735958 1.0000\n C C14 1.0 0.184398 0.040313 0.764042 1.0000\n C C15 1.0 0.315602 0.459687 0.264042 1.0000\n C C16 1.0 0.815602 0.959687 0.235958 1.0000\n C C17 1.0 0.5840260000000004 0.9907810000000001 0.540004 1.0000\n C C18 1.0 0.08402600000000002 0.490781 0.959996 1.0000\n C C19 1.0 0.415974 0.009219 0.459996 1.0000\n C C20 1.0 0.915974 0.509219 0.040004 1.0000\n O O1 1.0 0.623102 0.089281 0.591137 1.0000\n O O2 1.0 0.12310200000000007 0.589281 0.9088630000000002 1.0000\n O O3 1.0 0.376898 0.910719 0.4088630000000001 1.0000\n O O4 1.0 0.8768980000000003 0.41071899999999995 0.091137 1.0000\n O O5 1.0 0.330354 0.12066900000000001 0.451429 1.0000\n O O6 1.0 0.8303540000000003 0.620669 0.04857100000000001 1.0000\n O O7 1.0 0.6696460000000001 0.8793309999999999 0.548571 1.0000\n O O8 1.0 0.169646 0.379331 0.9514290000000002 1.0000\n Sc Sc1 1.0 0.8925997400000001 0.53964485 0.042342791 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4241a154-edd1-495f-bd19-fe25af2efb97", "mp_id": "mp-1227514", "action_prompt": "Insert a Eu atom in the line between atoms at indices 20 and 3, and the inserted atom must be 1.79 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O14\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O14\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca4Ga4Ge2O14Eu\n_chemical_formula_sum \"Ca4 Ga4 Ge2 O14 Eu1\"\n_cell_length_a 7.979943\n_cell_length_b 5.257897\n_cell_length_c 7.995302279999999\n_cell_angle_alpha 89.98483636\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.658175 0.484315 0.575472 1.0000\n Ca Ca2 1.0 0.158175 0.515685 0.42452799999999985 1.0000\n Ca Ca3 1.0 0.33570400000000017 0.48617600000000005 0.896289 1.0000\n Ca Ca4 1.0 0.8357040000000003 0.513824 0.10371099999999996 1.0000\n Ga Ga1 1.0 0.500527 0.999933 0.25280299999999983 1.0000\n Ga Ga2 1.0 0.0005270000000000003 6.700000000000014e-05 0.7471969999999997 1.0000\n Ga Ga3 1.0 0.855147 0.0329 0.3953599999999998 1.0000\n Ga Ga4 1.0 0.35514700000000016 0.9671 0.6046399999999996 1.0000\n Ge Ge1 1.0 0.143718 0.042342 0.106335 1.0000\n Ge Ge2 1.0 0.643718 0.957658 0.8936649999999997 1.0000\n O O1 1.0 0.505667 0.801302 0.7518729999999997 1.0000\n O O2 1.0 0.005667 0.198698 0.2481269999999999 1.0000\n O O3 1.0 0.860247 0.690886 0.38634999999999986 1.0000\n O O4 1.0 0.360247 0.309114 0.6136499999999997 1.0000\n O O5 1.0 0.1412700000000001 0.712486 0.105101 1.0000\n O O6 1.0 0.64127 0.287514 0.8948989999999997 1.0000\n O O7 1.0 0.592013 0.79572 0.08402399999999996 1.0000\n O O8 1.0 0.092013 0.20428 0.9159759999999997 1.0000\n O O9 1.0 0.408849 0.7876910000000001 0.41029099999999985 1.0000\n O O10 1.0 0.9088490000000004 0.212309 0.5897089999999997 1.0000\n O O11 1.0 0.662619 0.214711 0.334255 1.0000\n O O12 1.0 0.1626190000000001 0.785289 0.665745 1.0000\n O O13 1.0 0.336064 0.20164 0.152081 1.0000\n O O14 1.0 0.836064 0.79836 0.847919 1.0000\n Eu Eu1 1.0 0.7739126550000002 0.4070406589999999 0.186015208 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "eb054f63-db1b-4068-a3c9-fee6d7879e17", "mp_id": "mp-17461", "action_prompt": "Insert a Re atom in the line between atoms at indices 10 and 18, and the inserted atom must be 1.04 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Ti4P8O28\n_chemical_formula_sum \"Na4 Ti4 P8 O28\"\n_cell_length_a 8.036569\n_cell_length_b 7.479749\n_cell_length_c 9.84832174\n_cell_angle_alpha 68.32817444999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97756 0.7155860000000002 0.790032 1.0000\n Na Na2 1.0 0.4775599999999998 0.2844140000000003 0.709968 1.0000\n Na Na3 1.0 0.02244 0.28441400000000017 0.20996800000000002 1.0000\n Na Na4 1.0 0.52244 0.7155860000000004 0.290032 1.0000\n Ti Ti1 1.0 0.509413 0.7390339999999999 0.749504 1.0000\n Ti Ti2 1.0 0.009413 0.2609659999999999 0.7504960000000003 1.0000\n Ti Ti3 1.0 0.49058699999999994 0.260966 0.250496 1.0000\n Ti Ti4 1.0 0.990587 0.739034 0.249504 1.0000\n P P1 1.0 0.713089 0.32787299999999997 0.9534960000000001 1.0000\n P P2 1.0 0.213089 0.672127 0.546504 1.0000\n P P3 1.0 0.286911 0.672127 0.046504 1.0000\n P P4 1.0 0.7869109999999998 0.327873 0.45349600000000007 1.0000\n P P5 1.0 0.756158 0.9293950000000005 0.954348 1.0000\n P P6 1.0 0.256158 0.07060500000000004 0.545652 1.0000\n P P7 1.0 0.243842 0.07060500000000004 0.045652 1.0000\n P P8 1.0 0.7438419999999997 0.9293950000000006 0.45434800000000003 1.0000\n O O1 1.0 0.657381 0.12648 0.937766 1.0000\n O O2 1.0 0.157381 0.87352 0.562234 1.0000\n O O3 1.0 0.342619 0.87352 0.062234 1.0000\n O O4 1.0 0.842619 0.12648 0.43776600000000004 1.0000\n O O5 1.0 0.393114 0.630534 0.602543 1.0000\n O O6 1.0 0.893114 0.36946600000000024 0.8974570000000001 1.0000\n O O7 1.0 0.606886 0.36946600000000024 0.39745700000000006 1.0000\n O O8 1.0 0.10688599999999995 0.630534 0.102543 1.0000\n O O9 1.0 0.714628 0.8180720000000006 0.617565 1.0000\n O O10 1.0 0.214628 0.18192800000000006 0.8824349999999999 1.0000\n O O11 1.0 0.285372 0.18192800000000003 0.382435 1.0000\n O O12 1.0 0.785372 0.8180720000000004 0.117565 1.0000\n O O13 1.0 0.417503 0.011550000000000034 0.635431 1.0000\n O O14 1.0 0.917503 0.9884500000000002 0.864569 1.0000\n O O15 1.0 0.5824969999999997 0.98845 0.364569 1.0000\n O O16 1.0 0.082497 0.011549999999999996 0.135431 1.0000\n O O17 1.0 0.9132609999999998 0.466054 0.351163 1.0000\n O O18 1.0 0.413261 0.5339460000000004 0.14883700000000002 1.0000\n O O19 1.0 0.086739 0.5339460000000004 0.648837 1.0000\n O O20 1.0 0.586739 0.466054 0.851163 1.0000\n O O21 1.0 0.200255 0.6926950000000003 0.386669 1.0000\n O O22 1.0 0.700255 0.30730500000000016 0.113331 1.0000\n O O23 1.0 0.799745 0.3073050000000002 0.613331 1.0000\n O O24 1.0 0.299745 0.6926950000000002 0.8866689999999999 1.0000\n O O25 1.0 0.8628649999999997 0.8241670000000003 0.391189 1.0000\n O O26 1.0 0.362865 0.17583300000000016 0.108811 1.0000\n O O27 1.0 0.137135 0.175833 0.608811 1.0000\n O O28 1.0 0.637135 0.8241670000000006 0.891189 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Ti4P8O28Re\n_chemical_formula_sum \"Na4 Ti4 P8 O28 Re1\"\n_cell_length_a 8.036569\n_cell_length_b 7.479749\n_cell_length_c 9.84832174\n_cell_angle_alpha 68.32817444999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.97756 0.7155860000000002 0.790032 1.0000\n Na Na2 1.0 0.4775599999999998 0.2844140000000003 0.709968 1.0000\n Na Na3 1.0 0.02244 0.28441400000000017 0.20996800000000002 1.0000\n Na Na4 1.0 0.52244 0.7155860000000004 0.290032 1.0000\n Ti Ti1 1.0 0.509413 0.7390339999999999 0.749504 1.0000\n Ti Ti2 1.0 0.009413 0.2609659999999999 0.7504960000000003 1.0000\n Ti Ti3 1.0 0.49058699999999994 0.260966 0.250496 1.0000\n Ti Ti4 1.0 0.990587 0.739034 0.249504 1.0000\n P P1 1.0 0.713089 0.32787299999999997 0.9534960000000001 1.0000\n P P2 1.0 0.213089 0.672127 0.546504 1.0000\n P P3 1.0 0.286911 0.672127 0.046504 1.0000\n P P4 1.0 0.7869109999999998 0.327873 0.45349600000000007 1.0000\n P P5 1.0 0.756158 0.9293950000000005 0.954348 1.0000\n P P6 1.0 0.256158 0.07060500000000004 0.545652 1.0000\n P P7 1.0 0.243842 0.07060500000000004 0.045652 1.0000\n P P8 1.0 0.7438419999999997 0.9293950000000006 0.45434800000000003 1.0000\n O O1 1.0 0.657381 0.12648 0.937766 1.0000\n O O2 1.0 0.157381 0.87352 0.562234 1.0000\n O O3 1.0 0.342619 0.87352 0.062234 1.0000\n O O4 1.0 0.842619 0.12648 0.43776600000000004 1.0000\n O O5 1.0 0.393114 0.630534 0.602543 1.0000\n O O6 1.0 0.893114 0.36946600000000024 0.8974570000000001 1.0000\n O O7 1.0 0.606886 0.36946600000000024 0.39745700000000006 1.0000\n O O8 1.0 0.10688599999999995 0.630534 0.102543 1.0000\n O O9 1.0 0.714628 0.8180720000000006 0.617565 1.0000\n O O10 1.0 0.214628 0.18192800000000006 0.8824349999999999 1.0000\n O O11 1.0 0.285372 0.18192800000000003 0.382435 1.0000\n O O12 1.0 0.785372 0.8180720000000004 0.117565 1.0000\n O O13 1.0 0.417503 0.011550000000000034 0.635431 1.0000\n O O14 1.0 0.917503 0.9884500000000002 0.864569 1.0000\n O O15 1.0 0.5824969999999997 0.98845 0.364569 1.0000\n O O16 1.0 0.082497 0.011549999999999996 0.135431 1.0000\n O O17 1.0 0.9132609999999998 0.466054 0.351163 1.0000\n O O18 1.0 0.413261 0.5339460000000004 0.14883700000000002 1.0000\n O O19 1.0 0.086739 0.5339460000000004 0.648837 1.0000\n O O20 1.0 0.586739 0.466054 0.851163 1.0000\n O O21 1.0 0.200255 0.6926950000000003 0.386669 1.0000\n O O22 1.0 0.700255 0.30730500000000016 0.113331 1.0000\n O O23 1.0 0.799745 0.3073050000000002 0.613331 1.0000\n O O24 1.0 0.299745 0.6926950000000002 0.8866689999999999 1.0000\n O O25 1.0 0.8628649999999997 0.8241670000000003 0.391189 1.0000\n O O26 1.0 0.362865 0.17583300000000016 0.108811 1.0000\n O O27 1.0 0.137135 0.175833 0.608811 1.0000\n O O28 1.0 0.637135 0.8241670000000006 0.891189 1.0000\n Re Re1 1.0 0.322229872 0.7998101620000001 0.05647682 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b97f4f13-4db9-4627-bb8f-4ab9998da5c5", "mp_id": "mp-1179245", "action_prompt": "Insert a He atom in the line between atoms at indices 1 and 27, and the inserted atom must be 6.15 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6H12O20\n_chemical_formula_sum \"V6 H12 O20\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6H12O20He\n_chemical_formula_sum \"V6 H12 O20 He1\"\n_cell_length_a 6.109909\n_cell_length_b 8.90692701\n_cell_length_c 9.072093930000001\n_cell_angle_alpha 88.65203732\n_cell_angle_beta 86.15278078\n_cell_angle_gamma 81.7956423\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.734168 0.49543599999999993 0.497405 1.0000\n V V2 1.0 0.7290700000000001 0.992881 0.0031399999999999987 1.0000\n V V3 1.0 0.74985 0.364729 0.87579 1.0000\n V V4 1.0 0.760154 0.630424 0.135748 1.0000\n V V5 1.0 0.684007 0.130216 0.371005 1.0000\n V V6 1.0 0.709938 0.8556889999999999 0.6457239999999999 1.0000\n H H1 1.0 0.34581900000000004 0.6548149999999999 0.44724099999999994 1.0000\n H H2 1.0 0.340671 0.127906 0.06275799999999998 1.0000\n H H3 1.0 0.29101 0.328709 0.08349099999999998 1.0000\n H H4 1.0 0.288011 0.224022 0.234133 1.0000\n H H5 1.0 0.12087900000000007 0.7228069999999998 0.8941229999999999 1.0000\n H H6 1.0 0.308387 0.586425 0.845639 1.0000\n H H7 1.0 0.337387 0.7884699999999999 0.732241 1.0000\n H H8 1.0 0.198868 0.096281 0.6980309999999998 1.0000\n H H9 1.0 0.26990299999999995 0.181963 0.55127 1.0000\n H H10 1.0 0.999737 0.297465 0.66187 1.0000\n H H11 1.0 0.2854090000000001 0.8493739999999997 0.412204 1.0000\n H H12 1.0 0.33205100000000004 0.731565 0.272437 1.0000\n O O1 1.0 0.45724000000000004 0.540612 0.508588 1.0000\n O O2 1.0 0.448392 0.020284 0.004428 1.0000\n O O3 1.0 0.8545889999999999 0.382396 0.680804 1.0000\n O O4 1.0 0.841652 0.573949 0.312484 1.0000\n O O5 1.0 0.771787 0.070328 0.194831 1.0000\n O O6 1.0 0.813556 0.903623 0.806821 1.0000\n O O7 1.0 0.784623 0.295781 0.4107549999999999 1.0000\n O O8 1.0 0.813549 0.674299 0.596879 1.0000\n O O9 1.0 0.8640580000000001 0.7965949999999998 0.07546 1.0000\n O O10 1.0 0.828035 0.177186 0.922923 1.0000\n O O11 1.0 0.4778229999999999 0.409299 0.8912729999999999 1.0000\n O O12 1.0 0.48451400000000006 0.6630509999999998 0.141928 1.0000\n O O13 1.0 0.403342 0.156138 0.385348 1.0000\n O O14 1.0 0.41935500000000003 0.869087 0.667172 1.0000\n O O15 1.0 0.862194 0.48547899999999994 0.9983219999999999 1.0000\n O O16 1.0 0.783218 0.983626 0.5025859999999999 1.0000\n O O17 1.0 0.240332 0.23755599999999996 0.12913499999999994 1.0000\n O O18 1.0 0.222475 0.682398 0.8121349999999998 1.0000\n O O19 1.0 0.1974680000000001 0.19721299999999992 0.6532939999999999 1.0000\n O O20 1.0 0.25697000000000003 0.751349 0.377099 1.0000\n He He1 1.0 0.7847872949999998 0.5336447150000001 0.520977829 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bc36874f-f439-485f-bcc0-86e8dc8ed2e5", "mp_id": "mp-1397105", "action_prompt": "Insert a Ar atom in the line between atoms at indices 27 and 18, and the inserted atom must be 1.58 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2Nb6Cu2Cl18\n_chemical_formula_sum \"Rb2 Nb6 Cu2 Cl18\"\n_cell_length_a 9.455724\n_cell_length_b 9.47075796\n_cell_length_c 9.47459431\n_cell_angle_alpha 119.70891577000002\n_cell_angle_beta 105.57744098\n_cell_angle_gamma 95.73010008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.6653999999999999 0.214026 0.524743 1.0000\n Rb Rb2 1.0 0.3346 0.785974 0.475257 1.0000\n Nb Nb1 1.0 0.866795 0.554566 0.10255499999999997 1.0000\n Nb Nb2 1.0 0.137941 0.326215 0.250561 1.0000\n Nb Nb3 1.0 0.140719 0.6783 0.018225 1.0000\n Nb Nb4 1.0 0.133205 0.445434 0.897445 1.0000\n Nb Nb5 1.0 0.8620590000000001 0.673785 0.749439 1.0000\n Nb Nb6 1.0 0.8592809999999994 0.3217 0.981775 1.0000\n Cu Cu1 1.0 0.36816099999999996 0.13187300000000013 0.813301 1.0000\n Cu Cu2 1.0 0.631839 0.8681270000000001 0.186699 1.0000\n Cl Cl1 1.0 0.32393 0.104116 0.572649 1.0000\n Cl Cl2 1.0 0.330252 0.903186 0.04965499999999998 1.0000\n Cl Cl3 1.0 0.6718180000000001 0.4947770000000001 0.680847 1.0000\n Cl Cl4 1.0 0.32818200000000003 0.505223 0.319153 1.0000\n Cl Cl5 1.0 0.696762 0.617345 0.235116 1.0000\n Cl Cl6 1.0 0.321245 0.6457559999999998 0.9019399999999996 1.0000\n Cl Cl7 1.0 0.67607 0.8958840000000001 0.427351 1.0000\n Cl Cl8 1.0 0.005193999999999931 0.3564859999999999 0.41529199999999983 1.0000\n Cl Cl9 1.0 0.320491 0.228901 0.176468 1.0000\n Cl Cl10 1.0 0.303238 0.382655 0.764884 1.0000\n Cl Cl11 1.0 0.998583 0.08439499999999994 0.27270499999999986 1.0000\n Cl Cl12 1.0 0.9904610000000001 0.225854 0.857149 1.0000\n Cl Cl13 1.0 0.0014170000000000079 0.9156050000000001 0.727295 1.0000\n Cl Cl14 1.0 0.679509 0.771099 0.823532 1.0000\n Cl Cl15 1.0 0.6697479999999998 0.09681399999999989 0.9503449999999997 1.0000\n Cl Cl16 1.0 0.994806 0.6435140000000001 0.584708 1.0000\n Cl Cl17 1.0 0.009538999999999983 0.774146 0.14285099999999998 1.0000\n Cl Cl18 1.0 0.678755 0.354244 0.09806 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2Nb6Cu2Cl18Ar\n_chemical_formula_sum \"Rb2 Nb6 Cu2 Cl18 Ar1\"\n_cell_length_a 9.455724\n_cell_length_b 9.47075796\n_cell_length_c 9.47459431\n_cell_angle_alpha 119.70891577000002\n_cell_angle_beta 105.57744098\n_cell_angle_gamma 95.73010008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.6653999999999999 0.214026 0.524743 1.0000\n Rb Rb2 1.0 0.3346 0.785974 0.475257 1.0000\n Nb Nb1 1.0 0.866795 0.554566 0.10255499999999997 1.0000\n Nb Nb2 1.0 0.137941 0.326215 0.250561 1.0000\n Nb Nb3 1.0 0.140719 0.6783 0.018225 1.0000\n Nb Nb4 1.0 0.133205 0.445434 0.897445 1.0000\n Nb Nb5 1.0 0.8620590000000001 0.673785 0.749439 1.0000\n Nb Nb6 1.0 0.8592809999999994 0.3217 0.981775 1.0000\n Cu Cu1 1.0 0.36816099999999996 0.13187300000000013 0.813301 1.0000\n Cu Cu2 1.0 0.631839 0.8681270000000001 0.186699 1.0000\n Cl Cl1 1.0 0.32393 0.104116 0.572649 1.0000\n Cl Cl2 1.0 0.330252 0.903186 0.04965499999999998 1.0000\n Cl Cl3 1.0 0.6718180000000001 0.4947770000000001 0.680847 1.0000\n Cl Cl4 1.0 0.32818200000000003 0.505223 0.319153 1.0000\n Cl Cl5 1.0 0.696762 0.617345 0.235116 1.0000\n Cl Cl6 1.0 0.321245 0.6457559999999998 0.9019399999999996 1.0000\n Cl Cl7 1.0 0.67607 0.8958840000000001 0.427351 1.0000\n Cl Cl8 1.0 0.005193999999999931 0.3564859999999999 0.41529199999999983 1.0000\n Cl Cl9 1.0 0.320491 0.228901 0.176468 1.0000\n Cl Cl10 1.0 0.303238 0.382655 0.764884 1.0000\n Cl Cl11 1.0 0.998583 0.08439499999999994 0.27270499999999986 1.0000\n Cl Cl12 1.0 0.9904610000000001 0.225854 0.857149 1.0000\n Cl Cl13 1.0 0.0014170000000000079 0.9156050000000001 0.727295 1.0000\n Cl Cl14 1.0 0.679509 0.771099 0.823532 1.0000\n Cl Cl15 1.0 0.6697479999999998 0.09681399999999989 0.9503449999999997 1.0000\n Cl Cl16 1.0 0.994806 0.6435140000000001 0.584708 1.0000\n Cl Cl17 1.0 0.009538999999999983 0.774146 0.14285099999999998 1.0000\n Cl Cl18 1.0 0.678755 0.354244 0.09806 1.0000\n Ar Ar1 1.0 0.532225024 0.302978713 0.130128872 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "adff5f29-bfb8-442f-8a49-b5b3b51f24df", "mp_id": "mp-1199467", "action_prompt": "Insert a Cn atom in the line between atoms at indices 9 and 11, and the inserted atom must be 7.53 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu20Ge16\n_chemical_formula_sum \"Lu20 Ge16\"\n_cell_length_a 7.36423847\n_cell_length_b 7.46203221\n_cell_length_c 14.16995855\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.3739129400000002 0.83900417 0.88116121 1.0000\n Lu Lu2 1.0 0.87391294 0.6609958300000001 0.6188387899999997 1.0000\n Lu Lu3 1.0 0.6260870600000003 0.16099583 0.38116120999999986 1.0000\n Lu Lu4 1.0 0.12608706 0.33900417 0.11883878999999996 1.0000\n Lu Lu5 1.0 0.6260870600000003 0.16099583 0.11883878999999996 1.0000\n Lu Lu6 1.0 0.12608706 0.33900417 0.38116120999999986 1.0000\n Lu Lu7 1.0 0.3739129400000002 0.83900417 0.6188387899999997 1.0000\n Lu Lu8 1.0 0.87391294 0.6609958300000001 0.88116121 1.0000\n Lu Lu9 1.0 0.5258166900000002 0.32338754000000014 0.89996189 1.0000\n Lu Lu10 1.0 0.02581669000000001 0.17661246 0.6000381099999996 1.0000\n Lu Lu11 1.0 0.4741833100000002 0.67661246 0.39996189 1.0000\n Lu Lu12 1.0 0.9741833100000004 0.82338754 0.10003811 1.0000\n Lu Lu13 1.0 0.4741833100000002 0.67661246 0.10003811 1.0000\n Lu Lu14 1.0 0.9741833100000004 0.82338754 0.39996189 1.0000\n Lu Lu15 1.0 0.5258166900000002 0.32338754000000014 0.6000381099999996 1.0000\n Lu Lu16 1.0 0.02581669000000001 0.17661246 0.89996189 1.0000\n Lu Lu17 1.0 0.2092273500000001 0.50149712 0.7499999999999999 1.0000\n Lu Lu18 1.0 0.70922735 0.99850288 0.7499999999999999 1.0000\n Lu Lu19 1.0 0.7907726500000002 0.49850288 0.24999999999999992 1.0000\n Lu Lu20 1.0 0.29077265 0.0014971200000000007 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.28474311 0.03455259 0.04321311999999998 1.0000\n Ge Ge2 1.0 0.7847431100000001 0.46544741 0.4567868799999999 1.0000\n Ge Ge3 1.0 0.71525689 0.96544741 0.54321312 1.0000\n Ge Ge4 1.0 0.2152568900000001 0.53455259 0.9567868799999997 1.0000\n Ge Ge5 1.0 0.71525689 0.96544741 0.9567868799999997 1.0000\n Ge Ge6 1.0 0.2152568900000001 0.53455259 0.54321312 1.0000\n Ge Ge7 1.0 0.28474311 0.03455259 0.4567868799999999 1.0000\n Ge Ge8 1.0 0.7847431100000001 0.46544741 0.04321311999999998 1.0000\n Ge Ge9 1.0 0.5747062100000003 0.6195623800000003 0.7499999999999999 1.0000\n Ge Ge10 1.0 0.07470621 0.88043762 0.7499999999999999 1.0000\n Ge Ge11 1.0 0.4252937900000001 0.38043762 0.24999999999999992 1.0000\n Ge Ge12 1.0 0.92529379 0.11956238 0.24999999999999992 1.0000\n Ge Ge13 1.0 0.33349769 0.14185983 0.7499999999999999 1.0000\n Ge Ge14 1.0 0.8334976900000003 0.35814017 0.7499999999999999 1.0000\n Ge Ge15 1.0 0.66650231 0.85814017 0.24999999999999992 1.0000\n Ge Ge16 1.0 0.16650231 0.6418598300000002 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu20Ge16Cn\n_chemical_formula_sum \"Lu20 Ge16 Cn1\"\n_cell_length_a 7.36423847\n_cell_length_b 7.46203221\n_cell_length_c 14.16995855\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.3739129400000002 0.83900417 0.88116121 1.0000\n Lu Lu2 1.0 0.87391294 0.6609958300000001 0.6188387899999997 1.0000\n Lu Lu3 1.0 0.6260870600000003 0.16099583 0.38116120999999986 1.0000\n Lu Lu4 1.0 0.12608706 0.33900417 0.11883878999999996 1.0000\n Lu Lu5 1.0 0.6260870600000003 0.16099583 0.11883878999999996 1.0000\n Lu Lu6 1.0 0.12608706 0.33900417 0.38116120999999986 1.0000\n Lu Lu7 1.0 0.3739129400000002 0.83900417 0.6188387899999997 1.0000\n Lu Lu8 1.0 0.87391294 0.6609958300000001 0.88116121 1.0000\n Lu Lu9 1.0 0.5258166900000002 0.32338754000000014 0.89996189 1.0000\n Lu Lu10 1.0 0.02581669000000001 0.17661246 0.6000381099999996 1.0000\n Lu Lu11 1.0 0.4741833100000002 0.67661246 0.39996189 1.0000\n Lu Lu12 1.0 0.9741833100000004 0.82338754 0.10003811 1.0000\n Lu Lu13 1.0 0.4741833100000002 0.67661246 0.10003811 1.0000\n Lu Lu14 1.0 0.9741833100000004 0.82338754 0.39996189 1.0000\n Lu Lu15 1.0 0.5258166900000002 0.32338754000000014 0.6000381099999996 1.0000\n Lu Lu16 1.0 0.02581669000000001 0.17661246 0.89996189 1.0000\n Lu Lu17 1.0 0.2092273500000001 0.50149712 0.7499999999999999 1.0000\n Lu Lu18 1.0 0.70922735 0.99850288 0.7499999999999999 1.0000\n Lu Lu19 1.0 0.7907726500000002 0.49850288 0.24999999999999992 1.0000\n Lu Lu20 1.0 0.29077265 0.0014971200000000007 0.24999999999999992 1.0000\n Ge Ge1 1.0 0.28474311 0.03455259 0.04321311999999998 1.0000\n Ge Ge2 1.0 0.7847431100000001 0.46544741 0.4567868799999999 1.0000\n Ge Ge3 1.0 0.71525689 0.96544741 0.54321312 1.0000\n Ge Ge4 1.0 0.2152568900000001 0.53455259 0.9567868799999997 1.0000\n Ge Ge5 1.0 0.71525689 0.96544741 0.9567868799999997 1.0000\n Ge Ge6 1.0 0.2152568900000001 0.53455259 0.54321312 1.0000\n Ge Ge7 1.0 0.28474311 0.03455259 0.4567868799999999 1.0000\n Ge Ge8 1.0 0.7847431100000001 0.46544741 0.04321311999999998 1.0000\n Ge Ge9 1.0 0.5747062100000003 0.6195623800000003 0.7499999999999999 1.0000\n Ge Ge10 1.0 0.07470621 0.88043762 0.7499999999999999 1.0000\n Ge Ge11 1.0 0.4252937900000001 0.38043762 0.24999999999999992 1.0000\n Ge Ge12 1.0 0.92529379 0.11956238 0.24999999999999992 1.0000\n Ge Ge13 1.0 0.33349769 0.14185983 0.7499999999999999 1.0000\n Ge Ge14 1.0 0.8334976900000003 0.35814017 0.7499999999999999 1.0000\n Ge Ge15 1.0 0.66650231 0.85814017 0.24999999999999992 1.0000\n Ge Ge16 1.0 0.16650231 0.6418598300000002 0.24999999999999992 1.0000\n Cn Cn1 1.0 0.6716543582200002 0.6170662894800001 0.2595381099999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ec81de7-60f3-465a-84f1-2cf775e38091", "mp_id": "mp-569786", "action_prompt": "Insert a Br atom in the line between atoms at indices 12 and 4, and the inserted atom must be 3.80 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er8Pb4Se16\n_chemical_formula_sum \"Er8 Pb4 Se16\"\n_cell_length_a 4.112409\n_cell_length_b 12.567483\n_cell_length_c 14.943412\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.4391339999999999 0.610393 1.0000\n Er Er2 1.0 0.75 0.08151099999999999 0.596568 1.0000\n Er Er3 1.0 0.25 0.918489 0.403432 1.0000\n Er Er4 1.0 0.25 0.939134 0.889607 1.0000\n Er Er5 1.0 0.75 0.581511 0.9034320000000002 1.0000\n Er Er6 1.0 0.25 0.41848899999999994 0.096568 1.0000\n Er Er7 1.0 0.75 0.560866 0.389607 1.0000\n Er Er8 1.0 0.75 0.060866 0.110393 1.0000\n Pb Pb1 1.0 0.75 0.236176 0.329721 1.0000\n Pb Pb2 1.0 0.25 0.763824 0.670279 1.0000\n Pb Pb3 1.0 0.75 0.7361759999999999 0.170279 1.0000\n Pb Pb4 1.0 0.25 0.263824 0.829721 1.0000\n Se Se1 1.0 0.25 0.130408 0.469886 1.0000\n Se Se2 1.0 0.25 0.023535 0.714071 1.0000\n Se Se3 1.0 0.75 0.589537 0.576879 1.0000\n Se Se4 1.0 0.75 0.369592 0.969886 1.0000\n Se Se5 1.0 0.75 0.8695919999999999 0.530114 1.0000\n Se Se6 1.0 0.25 0.207174 0.169762 1.0000\n Se Se7 1.0 0.75 0.976465 0.285929 1.0000\n Se Se8 1.0 0.25 0.410463 0.423121 1.0000\n Se Se9 1.0 0.75 0.08953699999999999 0.923121 1.0000\n Se Se10 1.0 0.75 0.476465 0.214071 1.0000\n Se Se11 1.0 0.25 0.523535 0.785929 1.0000\n Se Se12 1.0 0.75 0.292826 0.669762 1.0000\n Se Se13 1.0 0.25 0.910463 0.076879 1.0000\n Se Se14 1.0 0.25 0.630408 0.030114 1.0000\n Se Se15 1.0 0.75 0.792826 0.830238 1.0000\n Se Se16 1.0 0.25 0.707174 0.330238 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er8Pb4Se16Br\n_chemical_formula_sum \"Er8 Pb4 Se16 Br1\"\n_cell_length_a 4.112409\n_cell_length_b 12.567483\n_cell_length_c 14.943412\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.25 0.4391339999999999 0.610393 1.0000\n Er Er2 1.0 0.75 0.08151099999999999 0.596568 1.0000\n Er Er3 1.0 0.25 0.918489 0.403432 1.0000\n Er Er4 1.0 0.25 0.939134 0.889607 1.0000\n Er Er5 1.0 0.75 0.581511 0.9034320000000002 1.0000\n Er Er6 1.0 0.25 0.41848899999999994 0.096568 1.0000\n Er Er7 1.0 0.75 0.560866 0.389607 1.0000\n Er Er8 1.0 0.75 0.060866 0.110393 1.0000\n Pb Pb1 1.0 0.75 0.236176 0.329721 1.0000\n Pb Pb2 1.0 0.25 0.763824 0.670279 1.0000\n Pb Pb3 1.0 0.75 0.7361759999999999 0.170279 1.0000\n Pb Pb4 1.0 0.25 0.263824 0.829721 1.0000\n Se Se1 1.0 0.25 0.130408 0.469886 1.0000\n Se Se2 1.0 0.25 0.023535 0.714071 1.0000\n Se Se3 1.0 0.75 0.589537 0.576879 1.0000\n Se Se4 1.0 0.75 0.369592 0.969886 1.0000\n Se Se5 1.0 0.75 0.8695919999999999 0.530114 1.0000\n Se Se6 1.0 0.25 0.207174 0.169762 1.0000\n Se Se7 1.0 0.75 0.976465 0.285929 1.0000\n Se Se8 1.0 0.25 0.410463 0.423121 1.0000\n Se Se9 1.0 0.75 0.08953699999999999 0.923121 1.0000\n Se Se10 1.0 0.75 0.476465 0.214071 1.0000\n Se Se11 1.0 0.25 0.523535 0.785929 1.0000\n Se Se12 1.0 0.75 0.292826 0.669762 1.0000\n Se Se13 1.0 0.25 0.910463 0.076879 1.0000\n Se Se14 1.0 0.25 0.630408 0.030114 1.0000\n Se Se15 1.0 0.75 0.792826 0.830238 1.0000\n Se Se16 1.0 0.25 0.707174 0.330238 1.0000\n Br Br1 1.0 0.4645 0.32393118699999995 0.6558772340000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b686abdd-6564-4cba-828c-c0ae1a1d69a2", "mp_id": "mp-1197733", "action_prompt": "Insert a Np atom in the line between atoms at indices 32 and 3, and the inserted atom must be 1.89 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4S8O36\n_chemical_formula_sum \"Mg4 S8 O36\"\n_cell_length_a 6.761775\n_cell_length_b 8.274607\n_cell_length_c 12.573329\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.685544 0.615604 0.25 1.0000\n S S2 1.0 0.814456 0.115604 0.25 1.0000\n S S3 1.0 0.314456 0.384396 0.75 1.0000\n S S4 1.0 0.185544 0.884396 0.75 1.0000\n S S5 1.0 0.05900000000000001 0.502457 0.25 1.0000\n S S6 1.0 0.44100000000000006 0.002457 0.25 1.0000\n S S7 1.0 0.941 0.49754300000000007 0.75 1.0000\n S S8 1.0 0.559 0.9975430000000001 0.75 1.0000\n O O1 1.0 0.028147 0.417124 0.150561 1.0000\n O O2 1.0 0.47185300000000013 0.9171240000000004 0.349439 1.0000\n O O3 1.0 0.971853 0.582876 0.650561 1.0000\n O O4 1.0 0.528147 0.082876 0.8494389999999999 1.0000\n O O5 1.0 0.971853 0.582876 0.8494389999999999 1.0000\n O O6 1.0 0.528147 0.082876 0.650561 1.0000\n O O7 1.0 0.028147 0.417124 0.349439 1.0000\n O O8 1.0 0.47185300000000013 0.9171240000000004 0.150561 1.0000\n O O9 1.0 0.199799 0.634004 0.25 1.0000\n O O10 1.0 0.300201 0.134004 0.25 1.0000\n O O11 1.0 0.800201 0.365996 0.75 1.0000\n O O12 1.0 0.6997990000000002 0.8659960000000003 0.75 1.0000\n O O13 1.0 0.34839500000000007 0.282487 0.053805 1.0000\n O O14 1.0 0.151605 0.782487 0.446195 1.0000\n O O15 1.0 0.6516050000000002 0.7175130000000003 0.553805 1.0000\n O O16 1.0 0.848395 0.217513 0.946195 1.0000\n O O17 1.0 0.6516050000000002 0.7175130000000003 0.946195 1.0000\n O O18 1.0 0.848395 0.217513 0.553805 1.0000\n O O19 1.0 0.34839500000000007 0.282487 0.446195 1.0000\n O O20 1.0 0.151605 0.782487 0.053805 1.0000\n O O21 1.0 0.605168 0.5390190000000004 0.151656 1.0000\n O O22 1.0 0.894832 0.03901900000000002 0.348344 1.0000\n O O23 1.0 0.394832 0.46098100000000014 0.651656 1.0000\n O O24 1.0 0.105168 0.960981 0.8483439999999999 1.0000\n O O25 1.0 0.394832 0.46098100000000014 0.8483439999999999 1.0000\n O O26 1.0 0.105168 0.960981 0.651656 1.0000\n O O27 1.0 0.605168 0.5390190000000004 0.348344 1.0000\n O O28 1.0 0.894832 0.03901900000000002 0.151656 1.0000\n O O29 1.0 0.745844 0.31066600000000016 0.005233 1.0000\n O O30 1.0 0.7541560000000003 0.810666 0.494767 1.0000\n O O31 1.0 0.254156 0.6893340000000003 0.505233 1.0000\n O O32 1.0 0.245844 0.18933400000000009 0.994767 1.0000\n O O33 1.0 0.254156 0.6893340000000003 0.994767 1.0000\n O O34 1.0 0.245844 0.18933400000000009 0.505233 1.0000\n O O35 1.0 0.745844 0.31066600000000016 0.494767 1.0000\n O O36 1.0 0.7541560000000003 0.810666 0.005233 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4S8O36Np\n_chemical_formula_sum \"Mg4 S8 O36 Np1\"\n_cell_length_a 6.761775\n_cell_length_b 8.274607\n_cell_length_c 12.573329\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.0 0.0 0.0 1.0000\n S S1 1.0 0.685544 0.615604 0.25 1.0000\n S S2 1.0 0.814456 0.115604 0.25 1.0000\n S S3 1.0 0.314456 0.384396 0.75 1.0000\n S S4 1.0 0.185544 0.884396 0.75 1.0000\n S S5 1.0 0.05900000000000001 0.502457 0.25 1.0000\n S S6 1.0 0.44100000000000006 0.002457 0.25 1.0000\n S S7 1.0 0.941 0.49754300000000007 0.75 1.0000\n S S8 1.0 0.559 0.9975430000000001 0.75 1.0000\n O O1 1.0 0.028147 0.417124 0.150561 1.0000\n O O2 1.0 0.47185300000000013 0.9171240000000004 0.349439 1.0000\n O O3 1.0 0.971853 0.582876 0.650561 1.0000\n O O4 1.0 0.528147 0.082876 0.8494389999999999 1.0000\n O O5 1.0 0.971853 0.582876 0.8494389999999999 1.0000\n O O6 1.0 0.528147 0.082876 0.650561 1.0000\n O O7 1.0 0.028147 0.417124 0.349439 1.0000\n O O8 1.0 0.47185300000000013 0.9171240000000004 0.150561 1.0000\n O O9 1.0 0.199799 0.634004 0.25 1.0000\n O O10 1.0 0.300201 0.134004 0.25 1.0000\n O O11 1.0 0.800201 0.365996 0.75 1.0000\n O O12 1.0 0.6997990000000002 0.8659960000000003 0.75 1.0000\n O O13 1.0 0.34839500000000007 0.282487 0.053805 1.0000\n O O14 1.0 0.151605 0.782487 0.446195 1.0000\n O O15 1.0 0.6516050000000002 0.7175130000000003 0.553805 1.0000\n O O16 1.0 0.848395 0.217513 0.946195 1.0000\n O O17 1.0 0.6516050000000002 0.7175130000000003 0.946195 1.0000\n O O18 1.0 0.848395 0.217513 0.553805 1.0000\n O O19 1.0 0.34839500000000007 0.282487 0.446195 1.0000\n O O20 1.0 0.151605 0.782487 0.053805 1.0000\n O O21 1.0 0.605168 0.5390190000000004 0.151656 1.0000\n O O22 1.0 0.894832 0.03901900000000002 0.348344 1.0000\n O O23 1.0 0.394832 0.46098100000000014 0.651656 1.0000\n O O24 1.0 0.105168 0.960981 0.8483439999999999 1.0000\n O O25 1.0 0.394832 0.46098100000000014 0.8483439999999999 1.0000\n O O26 1.0 0.105168 0.960981 0.651656 1.0000\n O O27 1.0 0.605168 0.5390190000000004 0.348344 1.0000\n O O28 1.0 0.894832 0.03901900000000002 0.151656 1.0000\n O O29 1.0 0.745844 0.31066600000000016 0.005233 1.0000\n O O30 1.0 0.7541560000000003 0.810666 0.494767 1.0000\n O O31 1.0 0.254156 0.6893340000000003 0.505233 1.0000\n O O32 1.0 0.245844 0.18933400000000009 0.994767 1.0000\n O O33 1.0 0.254156 0.6893340000000003 0.994767 1.0000\n O O34 1.0 0.245844 0.18933400000000009 0.505233 1.0000\n O O35 1.0 0.745844 0.31066600000000016 0.494767 1.0000\n O O36 1.0 0.7541560000000003 0.810666 0.005233 1.0000\n Np Np1 1.0 0.4248279360000001 0.37839133800000024 0.10646251200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "207ba88e-639f-46e1-8986-5468ca117c1a", "mp_id": "mp-736227", "action_prompt": "Insert a Am atom in the line between atoms at indices 19 and 0, and the inserted atom must be 3.27 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural C16N16\n_chemical_formula_sum \"C16 N16\"\n_cell_length_a 4.429825\n_cell_length_b 9.562066\n_cell_length_c 18.58444721\n_cell_angle_alpha 75.86542616\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.137372 0.703654 0.358478 1.0000\n C C2 1.0 0.637372 0.296346 0.141522 1.0000\n C C3 1.0 0.862628 0.296346 0.641522 1.0000\n C C4 1.0 0.362628 0.703654 0.858478 1.0000\n C C5 1.0 0.313634 0.7498249999999999 0.293861 1.0000\n C C6 1.0 0.813634 0.250175 0.20613900000000004 1.0000\n C C7 1.0 0.686366 0.25017500000000004 0.706139 1.0000\n C C8 1.0 0.186366 0.7498249999999999 0.7938610000000003 1.0000\n C C9 1.0 0.041518 0.802302 0.398965 1.0000\n C C10 1.0 0.541518 0.197698 0.101035 1.0000\n C C11 1.0 0.958482 0.197698 0.601035 1.0000\n C C12 1.0 0.45848200000000006 0.8023019999999997 0.8989650000000001 1.0000\n C C13 1.0 0.036827 0.559456 0.381075 1.0000\n C C14 1.0 0.536827 0.440544 0.11892500000000002 1.0000\n C C15 1.0 0.9631729999999998 0.440544 0.618925 1.0000\n C C16 1.0 0.46317299999999995 0.5594559999999998 0.8810750000000004 1.0000\n N N1 1.0 0.540692 0.828338 0.594423 1.0000\n N N2 1.0 0.040692 0.17166200000000006 0.905577 1.0000\n N N3 1.0 0.459308 0.17166199999999995 0.405577 1.0000\n N N4 1.0 0.9593079999999999 0.8283379999999999 0.09442300000000002 1.0000\n N N5 1.0 0.459013 0.7884269999999997 0.23989600000000003 1.0000\n N N6 1.0 0.9590130000000001 0.211573 0.260104 1.0000\n N N7 1.0 0.540987 0.21157299999999987 0.7601040000000002 1.0000\n N N8 1.0 0.040987 0.788427 0.739896 1.0000\n N N9 1.0 0.9499340000000001 0.8823519999999999 0.432752 1.0000\n N N10 1.0 0.449934 0.11764799999999992 0.067248 1.0000\n N N11 1.0 0.050066 0.11764800000000002 0.567248 1.0000\n N N12 1.0 0.550066 0.8823519999999999 0.932752 1.0000\n N N13 1.0 0.9418429999999999 0.4418399999999999 0.40050200000000014 1.0000\n N N14 1.0 0.441843 0.55816 0.099498 1.0000\n N N15 1.0 0.05815700000000001 0.55816 0.599498 1.0000\n N N16 1.0 0.558157 0.4418399999999999 0.9005020000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural C16N16Am\n_chemical_formula_sum \"C16 N16 Am1\"\n_cell_length_a 4.429825\n_cell_length_b 9.562066\n_cell_length_c 18.58444721\n_cell_angle_alpha 75.86542616\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.137372 0.703654 0.358478 1.0000\n C C2 1.0 0.637372 0.296346 0.141522 1.0000\n C C3 1.0 0.862628 0.296346 0.641522 1.0000\n C C4 1.0 0.362628 0.703654 0.858478 1.0000\n C C5 1.0 0.313634 0.7498249999999999 0.293861 1.0000\n C C6 1.0 0.813634 0.250175 0.20613900000000004 1.0000\n C C7 1.0 0.686366 0.25017500000000004 0.706139 1.0000\n C C8 1.0 0.186366 0.7498249999999999 0.7938610000000003 1.0000\n C C9 1.0 0.041518 0.802302 0.398965 1.0000\n C C10 1.0 0.541518 0.197698 0.101035 1.0000\n C C11 1.0 0.958482 0.197698 0.601035 1.0000\n C C12 1.0 0.45848200000000006 0.8023019999999997 0.8989650000000001 1.0000\n C C13 1.0 0.036827 0.559456 0.381075 1.0000\n C C14 1.0 0.536827 0.440544 0.11892500000000002 1.0000\n C C15 1.0 0.9631729999999998 0.440544 0.618925 1.0000\n C C16 1.0 0.46317299999999995 0.5594559999999998 0.8810750000000004 1.0000\n N N1 1.0 0.540692 0.828338 0.594423 1.0000\n N N2 1.0 0.040692 0.17166200000000006 0.905577 1.0000\n N N3 1.0 0.459308 0.17166199999999995 0.405577 1.0000\n N N4 1.0 0.9593079999999999 0.8283379999999999 0.09442300000000002 1.0000\n N N5 1.0 0.459013 0.7884269999999997 0.23989600000000003 1.0000\n N N6 1.0 0.9590130000000001 0.211573 0.260104 1.0000\n N N7 1.0 0.540987 0.21157299999999987 0.7601040000000002 1.0000\n N N8 1.0 0.040987 0.788427 0.739896 1.0000\n N N9 1.0 0.9499340000000001 0.8823519999999999 0.432752 1.0000\n N N10 1.0 0.449934 0.11764799999999992 0.067248 1.0000\n N N11 1.0 0.050066 0.11764800000000002 0.567248 1.0000\n N N12 1.0 0.550066 0.8823519999999999 0.932752 1.0000\n N N13 1.0 0.9418429999999999 0.4418399999999999 0.40050200000000014 1.0000\n N N14 1.0 0.441843 0.55816 0.099498 1.0000\n N N15 1.0 0.05815700000000001 0.55816 0.599498 1.0000\n N N16 1.0 0.558157 0.4418399999999999 0.9005020000000001 1.0000\n Am Am1 1.0 0.51135288 0.7603852199999999 0.23833297500000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "755b3c0e-6d23-46a5-ba23-9ad6847ec3bd", "mp_id": "mp-1049235", "action_prompt": "Insert a Co atom in the line between atoms at indices 5 and 11, and the inserted atom must be 4.74 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Ta2Zn2Cr2O12\n_chemical_formula_sum \"La2 Ta2 Zn2 Cr2 O12\"\n_cell_length_a 5.725048\n_cell_length_b 5.422845\n_cell_length_c 10.00285536\n_cell_angle_alpha 58.01628817999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.302618 0.78026 0.247595 1.0000\n La La2 1.0 0.697382 0.7802600000000001 0.747595 1.0000\n Ta Ta1 1.0 0.221733 0.5022299999999997 0.9974620000000001 1.0000\n Ta Ta2 1.0 0.778267 0.5022300000000001 0.497462 1.0000\n Zn Zn1 1.0 0.645937 0.257181 0.250939 1.0000\n Zn Zn2 1.0 0.354063 0.257181 0.750939 1.0000\n Cr Cr1 1.0 0.24230000000000002 0.004615000000000004 0.500755 1.0000\n Cr Cr2 1.0 0.7577 0.004615 0.000755 1.0000\n O O1 1.0 0.746344 0.38077300000000003 0.720506 1.0000\n O O2 1.0 0.051124 0.152052 0.054662 1.0000\n O O3 1.0 0.043679 0.7504949999999999 0.444987 1.0000\n O O4 1.0 0.546549 0.238484 0.065781 1.0000\n O O5 1.0 0.552831 0.859259 0.435523 1.0000\n O O6 1.0 0.29036600000000007 0.574647 0.781792 1.0000\n O O7 1.0 0.253656 0.38077299999999986 0.220506 1.0000\n O O8 1.0 0.948876 0.152052 0.554662 1.0000\n O O9 1.0 0.9563210000000001 0.7504949999999999 0.9449870000000001 1.0000\n O O10 1.0 0.453451 0.23848399999999995 0.565781 1.0000\n O O11 1.0 0.447169 0.859259 0.9355230000000001 1.0000\n O O12 1.0 0.709634 0.574647 0.281792 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Ta2Zn2Cr2O12Co\n_chemical_formula_sum \"La2 Ta2 Zn2 Cr2 O12 Co1\"\n_cell_length_a 5.725048\n_cell_length_b 5.422845\n_cell_length_c 10.00285536\n_cell_angle_alpha 58.01628817999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.302618 0.78026 0.247595 1.0000\n La La2 1.0 0.697382 0.7802600000000001 0.747595 1.0000\n Ta Ta1 1.0 0.221733 0.5022299999999997 0.9974620000000001 1.0000\n Ta Ta2 1.0 0.778267 0.5022300000000001 0.497462 1.0000\n Zn Zn1 1.0 0.645937 0.257181 0.250939 1.0000\n Zn Zn2 1.0 0.354063 0.257181 0.750939 1.0000\n Cr Cr1 1.0 0.24230000000000002 0.004615000000000004 0.500755 1.0000\n Cr Cr2 1.0 0.7577 0.004615 0.000755 1.0000\n O O1 1.0 0.746344 0.38077300000000003 0.720506 1.0000\n O O2 1.0 0.051124 0.152052 0.054662 1.0000\n O O3 1.0 0.043679 0.7504949999999999 0.444987 1.0000\n O O4 1.0 0.546549 0.238484 0.065781 1.0000\n O O5 1.0 0.552831 0.859259 0.435523 1.0000\n O O6 1.0 0.29036600000000007 0.574647 0.781792 1.0000\n O O7 1.0 0.253656 0.38077299999999986 0.220506 1.0000\n O O8 1.0 0.948876 0.152052 0.554662 1.0000\n O O9 1.0 0.9563210000000001 0.7504949999999999 0.9449870000000001 1.0000\n O O10 1.0 0.453451 0.23848399999999995 0.565781 1.0000\n O O11 1.0 0.447169 0.859259 0.9355230000000001 1.0000\n O O12 1.0 0.709634 0.574647 0.281792 1.0000\n Co Co1 1.0 0.484376022 0.24452313100000006 0.28708703399999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d0cd5d7-a589-4f1d-b533-10e15964774e", "mp_id": "mp-1177049", "action_prompt": "Insert a Ir atom in the line between atoms at indices 27 and 37, and the inserted atom must be 6.03 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Co3NiP6O24\n_chemical_formula_sum \"Li6 Co3 Ni1 P6 O24\"\n_cell_length_a 8.412915\n_cell_length_b 8.47702918\n_cell_length_c 8.50538614\n_cell_angle_alpha 62.45319165\n_cell_angle_beta 62.58654536\n_cell_angle_gamma 62.80725303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.974825 0.008169000000000018 0.994748 1.0000\n Li Li2 1.0 0.24677599999999994 0.650686 0.850403 1.0000\n Li Li3 1.0 0.522899 0.506777 0.489808 1.0000\n Li Li4 1.0 0.7658870000000001 0.34189 0.156305 1.0000\n Li Li5 1.0 0.3387999999999999 0.1580989999999999 0.7633520000000004 1.0000\n Li Li6 1.0 0.15933999999999993 0.767921 0.34006600000000015 1.0000\n Co Co1 1.0 0.856871 0.860954 0.8531630000000002 1.0000\n Co Co2 1.0 0.6455570000000007 0.645628 0.639711 1.0000\n Co Co3 1.0 0.351608 0.352253 0.352497 1.0000\n Ni Ni1 1.0 0.143616 0.14597099999999996 0.14588200000000004 1.0000\n P P1 1.0 0.9476499999999999 0.549696 0.24916800000000003 1.0000\n P P2 1.0 0.5506170000000001 0.25117300000000004 0.949468 1.0000\n P P3 1.0 0.2507819999999999 0.9501480000000001 0.545567 1.0000\n P P4 1.0 0.749019 0.04183499999999996 0.45783600000000013 1.0000\n P P5 1.0 0.457567 0.748698 0.03915600000000001 1.0000\n P P6 1.0 0.043945999999999985 0.460415 0.750299 1.0000\n O O1 1.0 0.871399 0.510277 0.6970610000000004 1.0000\n O O2 1.0 0.686318 0.88232 0.4903140000000002 1.0000\n O O3 1.0 0.9510690000000002 0.735499 0.08257900000000003 1.0000\n O O4 1.0 0.4716400000000001 0.694569 0.881991 1.0000\n O O5 1.0 0.757212 0.571269 0.408176 1.0000\n O O6 1.0 0.970459 0.390665 0.193097 1.0000\n O O7 1.0 0.7416759999999999 0.0963469999999999 0.9301420000000004 1.0000\n O O8 1.0 0.5504040000000001 0.42181199999999996 0.76507 1.0000\n O O9 1.0 0.40643799999999997 0.755111 0.5735990000000001 1.0000\n O O10 1.0 0.8088179999999999 0.0050069999999999976 0.619319 1.0000\n O O11 1.0 0.9086749999999999 0.05701399999999999 0.265668 1.0000\n O O12 1.0 0.631371 0.795781 0.9954350000000002 1.0000\n O O13 1.0 0.38843699999999987 0.1957499999999999 0.9727260000000003 1.0000\n O O14 1.0 0.09598799999999968 0.9316929999999999 0.7414660000000003 1.0000\n O O15 1.0 0.191909 0.973655 0.3896200000000002 1.0000\n O O16 1.0 0.5922139999999999 0.23708199999999996 0.43554400000000015 1.0000\n O O17 1.0 0.43642299999999995 0.591311 0.23424600000000007 1.0000\n O O18 1.0 0.26946600000000004 0.912402 0.059101000000000015 1.0000\n O O19 1.0 0.03174799999999995 0.618316 0.802208 1.0000\n O O20 1.0 0.2360359999999999 0.43100800000000006 0.589872 1.0000\n O O21 1.0 0.5156479999999999 0.310195 0.113696 1.0000\n O O22 1.0 0.053734000000000004 0.26908699999999997 0.909618 1.0000\n O O23 1.0 0.31476000000000004 0.11179700000000001 0.509912 1.0000\n O O24 1.0 0.11239799999999994 0.5107219999999999 0.31311400000000017 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Co3NiP6O24Ir\n_chemical_formula_sum \"Li6 Co3 Ni1 P6 O24 Ir1\"\n_cell_length_a 8.412915\n_cell_length_b 8.47702918\n_cell_length_c 8.50538614\n_cell_angle_alpha 62.45319165\n_cell_angle_beta 62.58654536\n_cell_angle_gamma 62.80725303\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.974825 0.008169000000000018 0.994748 1.0000\n Li Li2 1.0 0.24677599999999994 0.650686 0.850403 1.0000\n Li Li3 1.0 0.522899 0.506777 0.489808 1.0000\n Li Li4 1.0 0.7658870000000001 0.34189 0.156305 1.0000\n Li Li5 1.0 0.3387999999999999 0.1580989999999999 0.7633520000000004 1.0000\n Li Li6 1.0 0.15933999999999993 0.767921 0.34006600000000015 1.0000\n Co Co1 1.0 0.856871 0.860954 0.8531630000000002 1.0000\n Co Co2 1.0 0.6455570000000007 0.645628 0.639711 1.0000\n Co Co3 1.0 0.351608 0.352253 0.352497 1.0000\n Ni Ni1 1.0 0.143616 0.14597099999999996 0.14588200000000004 1.0000\n P P1 1.0 0.9476499999999999 0.549696 0.24916800000000003 1.0000\n P P2 1.0 0.5506170000000001 0.25117300000000004 0.949468 1.0000\n P P3 1.0 0.2507819999999999 0.9501480000000001 0.545567 1.0000\n P P4 1.0 0.749019 0.04183499999999996 0.45783600000000013 1.0000\n P P5 1.0 0.457567 0.748698 0.03915600000000001 1.0000\n P P6 1.0 0.043945999999999985 0.460415 0.750299 1.0000\n O O1 1.0 0.871399 0.510277 0.6970610000000004 1.0000\n O O2 1.0 0.686318 0.88232 0.4903140000000002 1.0000\n O O3 1.0 0.9510690000000002 0.735499 0.08257900000000003 1.0000\n O O4 1.0 0.4716400000000001 0.694569 0.881991 1.0000\n O O5 1.0 0.757212 0.571269 0.408176 1.0000\n O O6 1.0 0.970459 0.390665 0.193097 1.0000\n O O7 1.0 0.7416759999999999 0.0963469999999999 0.9301420000000004 1.0000\n O O8 1.0 0.5504040000000001 0.42181199999999996 0.76507 1.0000\n O O9 1.0 0.40643799999999997 0.755111 0.5735990000000001 1.0000\n O O10 1.0 0.8088179999999999 0.0050069999999999976 0.619319 1.0000\n O O11 1.0 0.9086749999999999 0.05701399999999999 0.265668 1.0000\n O O12 1.0 0.631371 0.795781 0.9954350000000002 1.0000\n O O13 1.0 0.38843699999999987 0.1957499999999999 0.9727260000000003 1.0000\n O O14 1.0 0.09598799999999968 0.9316929999999999 0.7414660000000003 1.0000\n O O15 1.0 0.191909 0.973655 0.3896200000000002 1.0000\n O O16 1.0 0.5922139999999999 0.23708199999999996 0.43554400000000015 1.0000\n O O17 1.0 0.43642299999999995 0.591311 0.23424600000000007 1.0000\n O O18 1.0 0.26946600000000004 0.912402 0.059101000000000015 1.0000\n O O19 1.0 0.03174799999999995 0.618316 0.802208 1.0000\n O O20 1.0 0.2360359999999999 0.43100800000000006 0.589872 1.0000\n O O21 1.0 0.5156479999999999 0.310195 0.113696 1.0000\n O O22 1.0 0.053734000000000004 0.26908699999999997 0.909618 1.0000\n O O23 1.0 0.31476000000000004 0.11179700000000001 0.509912 1.0000\n O O24 1.0 0.11239799999999994 0.5107219999999999 0.31311400000000017 1.0000\n Ir Ir1 1.0 0.21547236000000003 0.41656131999999996 0.9336467600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c3fef5f-14c7-474f-b430-cfd5f9b23d24", "mp_id": "mp-2715503", "action_prompt": "Insert a Re atom in the line between atoms at indices 47 and 28, and the inserted atom must be 6.14 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12Sc4Si4Ge4P8O48Re\n_chemical_formula_sum \"Na12 Sc4 Si4 Ge4 P8 O48 Re1\"\n_cell_length_a 15.35080669\n_cell_length_b 8.9254299\n_cell_length_c 8.96443612\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.57317330999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25244156 0.73122258 0.99889368 1.0000\n Na Na2 1.0 0.75244156 0.76877742 0.49889368 1.0000\n Na Na3 1.0 0.75244156 0.23122257999999998 0.99889368 1.0000\n Na Na4 1.0 0.25244156 0.26877742 0.49889368 1.0000\n Na Na5 1.0 0.50483906 0.10130691 0.75538353 1.0000\n Na Na6 1.0 0.50483906 0.89869309 0.25538353 1.0000\n Na Na7 1.0 0.004839060000000004 0.60130691 0.75538353 1.0000\n Na Na8 1.0 0.004839060000000004 0.39869309 0.25538353 1.0000\n Na Na9 1.0 0.18507177 0.9319699 0.29081774 1.0000\n Na Na10 1.0 0.18507177000000002 0.0680301 0.79081774 1.0000\n Na Na11 1.0 0.68507177 0.4319699 0.29081774 1.0000\n Na Na12 1.0 0.68507177 0.5680300999999999 0.79081774 1.0000\n Sc Sc1 1.0 0.10645145 0.74470862 0.56678778 1.0000\n Sc Sc2 1.0 0.10645145 0.25529138 0.06678778 1.0000\n Sc Sc3 1.0 0.60645145 0.24470862 0.56678778 1.0000\n Sc Sc4 1.0 0.60645145 0.75529138 0.06678778 1.0000\n Si Si1 1.0 0.6493411000000002 0.88715431 0.7485148900000002 1.0000\n Si Si2 1.0 0.6493411000000002 0.11284569 0.24851489 1.0000\n Si Si3 1.0 0.14934110000000006 0.38715431 0.7485148900000002 1.0000\n Si Si4 1.0 0.1493411 0.61284569 0.24851489 1.0000\n Ge Ge1 1.0 0.89810786 0.7609164599999998 0.93868275 1.0000\n Ge Ge2 1.0 0.89810786 0.23908354000000004 0.43868275 1.0000\n Ge Ge3 1.0 0.39810786 0.26091646 0.93868275 1.0000\n Ge Ge4 1.0 0.39810786 0.73908354 0.43868275 1.0000\n P P1 1.0 0.99243167 0.9601411999999999 0.75125518 1.0000\n P P2 1.0 0.9924316699999999 0.0398588 0.25125518 1.0000\n P P3 1.0 0.49243167000000015 0.4601412 0.75125518 1.0000\n P P4 1.0 0.49243167000000015 0.5398588 0.25125518 1.0000\n P P5 1.0 0.3551050800000001 0.9049869 0.7534978900000001 1.0000\n P P6 1.0 0.35510508 0.0950131 0.25349789 1.0000\n P P7 1.0 0.85510508 0.4049869 0.7534978900000001 1.0000\n P P8 1.0 0.85510508 0.5950131 0.25349789 1.0000\n O O1 1.0 0.15363401000000007 0.5678675299999999 0.74406397 1.0000\n O O2 1.0 0.85302093 0.58186114 0.75699728 1.0000\n O O3 1.0 0.85302093 0.41813886 0.25699728 1.0000\n O O4 1.0 0.15363401000000007 0.43213247 0.24406397 1.0000\n O O5 1.0 0.65363401 0.06786752999999998 0.74406397 1.0000\n O O6 1.0 0.35302093 0.08186114 0.75699728 1.0000\n O O7 1.0 0.35302093 0.91813886 0.25699728 1.0000\n O O8 1.0 0.65363401 0.9321324699999999 0.24406397 1.0000\n O O9 1.0 0.4247296600000002 0.5610982299999999 0.57590633 1.0000\n O O10 1.0 0.56047444 0.55255622 0.92608703 1.0000\n O O11 1.0 0.56047444 0.44744378 0.42608703 1.0000\n O O12 1.0 0.4247296600000002 0.43890177 0.07590633 1.0000\n O O13 1.0 0.92472966 0.06109823 0.57590633 1.0000\n O O14 1.0 0.06047444000000008 0.05255622 0.92608703 1.0000\n O O15 1.0 0.06047444000000004 0.9474437800000001 0.42608703 1.0000\n O O16 1.0 0.92472966 0.93890177 0.07590633 1.0000\n O O17 1.0 0.2570591199999999 0.84985956 0.7437877799999999 1.0000\n O O18 1.0 0.7512373600000003 0.80188274 0.76644064 1.0000\n O O19 1.0 0.7512373600000003 0.19811725999999996 0.26644064 1.0000\n O O20 1.0 0.25705912 0.15014044 0.24378778 1.0000\n O O21 1.0 0.75705912 0.34985956 0.7437877799999999 1.0000\n O O22 1.0 0.25123736 0.30188274 0.76644064 1.0000\n O O23 1.0 0.25123736 0.69811726 0.26644064 1.0000\n O O24 1.0 0.75705912 0.6501404399999999 0.24378778 1.0000\n O O25 1.0 0.35476489000000017 0.86855016 0.58129705 1.0000\n O O26 1.0 0.6453978900000004 0.84101971 0.91691431 1.0000\n O O27 1.0 0.6453978900000004 0.15898029 0.41691431 1.0000\n O O28 1.0 0.35476489000000017 0.13144984 0.08129705 1.0000\n O O29 1.0 0.85476489 0.36855016 0.58129705 1.0000\n O O30 1.0 0.14539788999999992 0.34101971 0.91691431 1.0000\n O O31 1.0 0.14539789 0.65898029 0.41691431 1.0000\n O O32 1.0 0.85476489 0.63144984 0.08129705 1.0000\n O O33 1.0 0.45522772000000006 0.8457718699999999 0.93032471 1.0000\n O O34 1.0 0.53900116 0.8110029 0.55814349 1.0000\n O O35 1.0 0.53900116 0.1889971 0.05814349 1.0000\n O O36 1.0 0.45522771999999995 0.15422813 0.43032470999999994 1.0000\n O O37 1.0 0.95522772 0.34577187 0.93032471 1.0000\n O O38 1.0 0.03900116000000001 0.3110029 0.55814349 1.0000\n O O39 1.0 0.03900116 0.6889971 0.05814349 1.0000\n O O40 1.0 0.95522772 0.65422813 0.43032470999999994 1.0000\n O O41 1.0 0.07031077 0.8579883799999999 0.74129686 1.0000\n O O42 1.0 0.9113525 0.85729518 0.75490712 1.0000\n O O43 1.0 0.9113525 0.14270481999999998 0.25490712 1.0000\n O O44 1.0 0.07031077 0.14201162 0.24129686000000003 1.0000\n O O45 1.0 0.57031077 0.35798838 0.74129686 1.0000\n O O46 1.0 0.4113525000000002 0.35729518 0.75490712 1.0000\n O O47 1.0 0.4113525000000002 0.64270482 0.25490712 1.0000\n O O48 1.0 0.57031077 0.64201162 0.24129686000000003 1.0000\n Re Re1 1.0 0.66042385488 0.9231652703200001 0.39030881384000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f794b220-8f39-46ab-8343-eb626c5f9992", "mp_id": "mp-12885", "action_prompt": "Insert a Rg atom in the line between atoms at indices 6 and 1, and the inserted atom must be 1.50 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaAl2Sb2O7\n_chemical_formula_sum \"Ba1 Al2 Sb2 O7\"\n_cell_length_a 8.76911051\n_cell_length_b 8.76911051\n_cell_length_c 8.769110309999999\n_cell_angle_alpha 36.630989769999985\n_cell_angle_beta 36.63098976999998\n_cell_angle_gamma 36.63098980000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Al Al1 1.0 0.9293149999999999 0.9293150000000001 0.929315 1.0000\n Al Al2 1.0 0.07068499999999998 0.070685 0.070685 1.0000\n Sb Sb1 1.0 0.7207149999999999 0.720715 0.720715 1.0000\n Sb Sb2 1.0 0.27928499999999995 0.27928500000000006 0.279285 1.0000\n O O1 1.0 0.9753310000000001 0.57123 0.16209300000000001 1.0000\n O O2 1.0 0.16209300000000004 0.975331 0.57123 1.0000\n O O3 1.0 0.5712300000000003 0.16209300000000004 0.975331 1.0000\n O O4 1.0 0.024669000000000097 0.837907 0.42877 1.0000\n O O5 1.0 0.42877 0.024668999999999913 0.8379070000000001 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.837907 0.42877 0.024669 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaAl2Sb2O7Rg\n_chemical_formula_sum \"Ba1 Al2 Sb2 O7 Rg1\"\n_cell_length_a 8.76911051\n_cell_length_b 8.76911051\n_cell_length_c 8.769110309999999\n_cell_angle_alpha 36.630989769999985\n_cell_angle_beta 36.63098976999998\n_cell_angle_gamma 36.63098980000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5000000000000001 0.49999999999999994 0.49999999999999994 1.0000\n Al Al1 1.0 0.9293149999999999 0.9293150000000001 0.929315 1.0000\n Al Al2 1.0 0.07068499999999998 0.070685 0.070685 1.0000\n Sb Sb1 1.0 0.7207149999999999 0.720715 0.720715 1.0000\n Sb Sb2 1.0 0.27928499999999995 0.27928500000000006 0.279285 1.0000\n O O1 1.0 0.9753310000000001 0.57123 0.16209300000000001 1.0000\n O O2 1.0 0.16209300000000004 0.975331 0.57123 1.0000\n O O3 1.0 0.5712300000000003 0.16209300000000004 0.975331 1.0000\n O O4 1.0 0.024669000000000097 0.837907 0.42877 1.0000\n O O5 1.0 0.42877 0.024668999999999913 0.8379070000000001 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.837907 0.42877 0.024669 1.0000\n Rg Rg1 1.0 0.2886846300000001 0.9677383599999999 0.6303140250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e77a4cd2-4d07-4deb-92b6-8604541772fc", "mp_id": "mp-540706", "action_prompt": "Insert a K atom in the line between atoms at indices 5 and 28, and the inserted atom must be 7.02 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na4Nb8O22\n_chemical_formula_sum \"Na4 Nb8 O22\"\n_cell_length_a 12.94249259\n_cell_length_b 12.94249259\n_cell_length_c 12.94249272\n_cell_angle_alpha 28.209280090000004\n_cell_angle_beta 28.20928008999999\n_cell_angle_gamma 28.20927979\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8324650000000001 0.8324649999999999 0.832465 1.0000\n Na Na2 1.0 0.667535 0.667535 0.667535 1.0000\n Na Na3 1.0 0.167535 0.167535 0.167535 1.0000\n Na Na4 1.0 0.33246499999999996 0.332465 0.332465 1.0000\n Nb Nb1 1.0 0.24999999999999992 0.612787 0.8872130000000001 1.0000\n Nb Nb2 1.0 0.8872130000000001 0.25 0.612787 1.0000\n Nb Nb3 1.0 0.75 0.38721299999999986 0.112787 1.0000\n Nb Nb4 1.0 0.11278699999999992 0.75 0.3872129999999999 1.0000\n Nb Nb5 1.0 0.6127869999999999 0.887213 0.25 1.0000\n Nb Nb6 1.0 0.3872129999999999 0.11278699999999997 0.75 1.0000\n Nb Nb7 1.0 0.0 0.0 0.0 1.0000\n Nb Nb8 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.24497800000000014 0.722836 0.937156 1.0000\n O O2 1.0 0.7771640000000003 0.2550219999999999 0.562844 1.0000\n O O3 1.0 0.7550220000000001 0.27716399999999997 0.062844 1.0000\n O O4 1.0 0.22283599999999998 0.744978 0.43715599999999993 1.0000\n O O5 1.0 0.2550220000000002 0.562844 0.777164 1.0000\n O O6 1.0 0.9371559999999999 0.244978 0.722836 1.0000\n O O7 1.0 0.7449779999999991 0.437156 0.22283600000000003 1.0000\n O O8 1.0 0.06284400000000007 0.755022 0.277164 1.0000\n O O9 1.0 0.7228359999999998 0.937156 0.244978 1.0000\n O O10 1.0 0.562844 0.7771639999999999 0.255022 1.0000\n O O11 1.0 0.2771640000000001 0.06284400000000002 0.7550219999999999 1.0000\n O O12 1.0 0.43715600000000004 0.22283599999999995 0.7449780000000001 1.0000\n O O13 1.0 0.49688299999999996 0.25 0.003117 1.0000\n O O14 1.0 0.25000000000000006 0.0031170000000000217 0.49688299999999996 1.0000\n O O15 1.0 0.5031169999999997 0.75 0.996883 1.0000\n O O16 1.0 0.7499999999999998 0.996883 0.503117 1.0000\n O O17 1.0 0.904798 0.904798 0.904798 1.0000\n O O18 1.0 0.595202 0.595202 0.595202 1.0000\n O O19 1.0 0.09520199999999998 0.095202 0.095202 1.0000\n O O20 1.0 0.4047980000000001 0.404798 0.404798 1.0000\n O O21 1.0 0.0031170000000000026 0.496883 0.25 1.0000\n O O22 1.0 0.9968829999999999 0.5031170000000001 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na4Nb8O22K\n_chemical_formula_sum \"Na4 Nb8 O22 K1\"\n_cell_length_a 12.94249259\n_cell_length_b 12.94249259\n_cell_length_c 12.94249272\n_cell_angle_alpha 28.209280090000004\n_cell_angle_beta 28.20928008999999\n_cell_angle_gamma 28.20927979\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.8324650000000001 0.8324649999999999 0.832465 1.0000\n Na Na2 1.0 0.667535 0.667535 0.667535 1.0000\n Na Na3 1.0 0.167535 0.167535 0.167535 1.0000\n Na Na4 1.0 0.33246499999999996 0.332465 0.332465 1.0000\n Nb Nb1 1.0 0.24999999999999992 0.612787 0.8872130000000001 1.0000\n Nb Nb2 1.0 0.8872130000000001 0.25 0.612787 1.0000\n Nb Nb3 1.0 0.75 0.38721299999999986 0.112787 1.0000\n Nb Nb4 1.0 0.11278699999999992 0.75 0.3872129999999999 1.0000\n Nb Nb5 1.0 0.6127869999999999 0.887213 0.25 1.0000\n Nb Nb6 1.0 0.3872129999999999 0.11278699999999997 0.75 1.0000\n Nb Nb7 1.0 0.0 0.0 0.0 1.0000\n Nb Nb8 1.0 0.5 0.49999999999999983 0.49999999999999994 1.0000\n O O1 1.0 0.24497800000000014 0.722836 0.937156 1.0000\n O O2 1.0 0.7771640000000003 0.2550219999999999 0.562844 1.0000\n O O3 1.0 0.7550220000000001 0.27716399999999997 0.062844 1.0000\n O O4 1.0 0.22283599999999998 0.744978 0.43715599999999993 1.0000\n O O5 1.0 0.2550220000000002 0.562844 0.777164 1.0000\n O O6 1.0 0.9371559999999999 0.244978 0.722836 1.0000\n O O7 1.0 0.7449779999999991 0.437156 0.22283600000000003 1.0000\n O O8 1.0 0.06284400000000007 0.755022 0.277164 1.0000\n O O9 1.0 0.7228359999999998 0.937156 0.244978 1.0000\n O O10 1.0 0.562844 0.7771639999999999 0.255022 1.0000\n O O11 1.0 0.2771640000000001 0.06284400000000002 0.7550219999999999 1.0000\n O O12 1.0 0.43715600000000004 0.22283599999999995 0.7449780000000001 1.0000\n O O13 1.0 0.49688299999999996 0.25 0.003117 1.0000\n O O14 1.0 0.25000000000000006 0.0031170000000000217 0.49688299999999996 1.0000\n O O15 1.0 0.5031169999999997 0.75 0.996883 1.0000\n O O16 1.0 0.7499999999999998 0.996883 0.503117 1.0000\n O O17 1.0 0.904798 0.904798 0.904798 1.0000\n O O18 1.0 0.595202 0.595202 0.595202 1.0000\n O O19 1.0 0.09520199999999998 0.095202 0.095202 1.0000\n O O20 1.0 0.4047980000000001 0.404798 0.404798 1.0000\n O O21 1.0 0.0031170000000000026 0.496883 0.25 1.0000\n O O22 1.0 0.9968829999999999 0.5031170000000001 0.75 1.0000\n K K1 1.0 0.8973771299999997 0.6284732439999999 0.781569358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8dcd2667-affe-4939-b633-eb1c97e01844", "mp_id": "mp-1588", "action_prompt": "Insert a La atom in the line between atoms at indices 26 and 28, and the inserted atom must be 5.74 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural C22F14\n_chemical_formula_sum \"C22 F14\"\n_cell_length_a 6.13417845\n_cell_length_b 6.134178450000001\n_cell_length_c 13.79451585\n_cell_angle_alpha 85.79723518\n_cell_angle_beta 85.79723518\n_cell_angle_gamma 82.00049108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.09809200000000003 0.799502 0.966546 1.0000\n C C2 1.0 0.200498 0.9019080000000002 0.033454 1.0000\n C C3 1.0 0.9019079999999999 0.200498 0.033454 1.0000\n C C4 1.0 0.7995019999999998 0.09809199999999998 0.966546 1.0000\n C C5 1.0 0.894161 0.894161 0.930877 1.0000\n C C6 1.0 0.105839 0.105839 0.069123 1.0000\n C C7 1.0 0.7900919999999998 0.7900920000000002 0.863161 1.0000\n C C8 1.0 0.209908 0.20990799999999998 0.136839 1.0000\n C C9 1.0 0.699553 0.699553 0.804591 1.0000\n C C10 1.0 0.300447 0.300447 0.195409 1.0000\n C C11 1.0 0.593962 0.5939620000000002 0.737736 1.0000\n C C12 1.0 0.40603799999999995 0.406038 0.262264 1.0000\n C C13 1.0 0.687713 0.389131 0.702906 1.0000\n C C14 1.0 0.610869 0.312287 0.297094 1.0000\n C C15 1.0 0.3122869999999999 0.610869 0.297094 1.0000\n C C16 1.0 0.389131 0.6877129999999999 0.702906 1.0000\n C C17 1.0 0.58322 0.2822349999999999 0.63783 1.0000\n C C18 1.0 0.7177649999999999 0.41678 0.36217 1.0000\n C C19 1.0 0.41678 0.7177650000000001 0.36217 1.0000\n C C20 1.0 0.28223500000000007 0.58322 0.63783 1.0000\n C C21 1.0 0.379104 0.37910400000000005 0.6055869999999999 1.0000\n C C22 1.0 0.6208959999999999 0.620896 0.394413 1.0000\n F F1 1.0 0.195736 0.6044869999999999 0.934716 1.0000\n F F2 1.0 0.395513 0.8042640000000001 0.065284 1.0000\n F F3 1.0 0.804264 0.39551300000000006 0.065284 1.0000\n F F4 1.0 0.6044869999999998 0.195736 0.934716 1.0000\n F F5 1.0 0.884402 0.292797 0.733182 1.0000\n F F6 1.0 0.7072029999999999 0.115598 0.266818 1.0000\n F F7 1.0 0.11559799999999998 0.707203 0.266818 1.0000\n F F8 1.0 0.292797 0.8844019999999999 0.733182 1.0000\n F F9 1.0 0.676882 0.08704000000000002 0.605394 1.0000\n F F10 1.0 0.91296 0.32311799999999996 0.394606 1.0000\n F F11 1.0 0.323118 0.91296 0.394606 1.0000\n F F12 1.0 0.08704000000000002 0.676882 0.605394 1.0000\n F F13 1.0 0.276691 0.276691 0.542905 1.0000\n F F14 1.0 0.723309 0.723309 0.45709499999999986 1.0000\n", "output": "data_image0\n_chemical_formula_structural C22F14La\n_chemical_formula_sum \"C22 F14 La1\"\n_cell_length_a 6.13417845\n_cell_length_b 6.134178450000001\n_cell_length_c 13.79451585\n_cell_angle_alpha 85.79723518\n_cell_angle_beta 85.79723518\n_cell_angle_gamma 82.00049108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0 0.09809200000000003 0.799502 0.966546 1.0000\n C C2 1.0 0.200498 0.9019080000000002 0.033454 1.0000\n C C3 1.0 0.9019079999999999 0.200498 0.033454 1.0000\n C C4 1.0 0.7995019999999998 0.09809199999999998 0.966546 1.0000\n C C5 1.0 0.894161 0.894161 0.930877 1.0000\n C C6 1.0 0.105839 0.105839 0.069123 1.0000\n C C7 1.0 0.7900919999999998 0.7900920000000002 0.863161 1.0000\n C C8 1.0 0.209908 0.20990799999999998 0.136839 1.0000\n C C9 1.0 0.699553 0.699553 0.804591 1.0000\n C C10 1.0 0.300447 0.300447 0.195409 1.0000\n C C11 1.0 0.593962 0.5939620000000002 0.737736 1.0000\n C C12 1.0 0.40603799999999995 0.406038 0.262264 1.0000\n C C13 1.0 0.687713 0.389131 0.702906 1.0000\n C C14 1.0 0.610869 0.312287 0.297094 1.0000\n C C15 1.0 0.3122869999999999 0.610869 0.297094 1.0000\n C C16 1.0 0.389131 0.6877129999999999 0.702906 1.0000\n C C17 1.0 0.58322 0.2822349999999999 0.63783 1.0000\n C C18 1.0 0.7177649999999999 0.41678 0.36217 1.0000\n C C19 1.0 0.41678 0.7177650000000001 0.36217 1.0000\n C C20 1.0 0.28223500000000007 0.58322 0.63783 1.0000\n C C21 1.0 0.379104 0.37910400000000005 0.6055869999999999 1.0000\n C C22 1.0 0.6208959999999999 0.620896 0.394413 1.0000\n F F1 1.0 0.195736 0.6044869999999999 0.934716 1.0000\n F F2 1.0 0.395513 0.8042640000000001 0.065284 1.0000\n F F3 1.0 0.804264 0.39551300000000006 0.065284 1.0000\n F F4 1.0 0.6044869999999998 0.195736 0.934716 1.0000\n F F5 1.0 0.884402 0.292797 0.733182 1.0000\n F F6 1.0 0.7072029999999999 0.115598 0.266818 1.0000\n F F7 1.0 0.11559799999999998 0.707203 0.266818 1.0000\n F F8 1.0 0.292797 0.8844019999999999 0.733182 1.0000\n F F9 1.0 0.676882 0.08704000000000002 0.605394 1.0000\n F F10 1.0 0.91296 0.32311799999999996 0.394606 1.0000\n F F11 1.0 0.323118 0.91296 0.394606 1.0000\n F F12 1.0 0.08704000000000002 0.676882 0.605394 1.0000\n F F13 1.0 0.276691 0.276691 0.542905 1.0000\n F F14 1.0 0.723309 0.723309 0.45709499999999986 1.0000\n La La1 1.0 0.35238963200000006 0.579565952 0.410458112 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a9f90825-7a45-4b73-82d7-40394f3eeb6e", "mp_id": "mp-1219046", "action_prompt": "Insert a Eu atom in the line between atoms at indices 0 and 6, and the inserted atom must be 1.21 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn4Sb2S4I6\n_chemical_formula_sum \"Sn4 Sb2 S4 I6\"\n_cell_length_a 7.7761768\n_cell_length_b 7.7761768\n_cell_length_c 17.461303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.68845972000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.8707199999999997 0.12928 0.493796 1.0000\n Sn Sn2 1.0 0.1402459999999996 0.8597539999999997 0.524104 1.0000\n Sn Sn3 1.0 0.859754 0.140246 0.024104 1.0000\n Sn Sn4 1.0 0.12927999999999998 0.87072 0.993796 1.0000\n Sb Sb1 1.0 0.20956899999999967 0.7904309999999997 0.290295 1.0000\n Sb Sb2 1.0 0.7904309999999997 0.209569 0.790295 1.0000\n S S1 1.0 0.2725479999999997 0.727452 0.419223 1.0000\n S S2 1.0 0.7292709999999997 0.270729 0.578826 1.0000\n S S3 1.0 0.27072899999999983 0.729271 0.078826 1.0000\n S S4 1.0 0.7274519999999997 0.272548 0.919223 1.0000\n I I1 1.0 0.84547 0.15453 0.249337 1.0000\n I I2 1.0 0.15453000000000006 0.84547 0.749337 1.0000\n I I3 1.0 0.573582 0.426418 0.349858 1.0000\n I I4 1.0 0.44297299999999984 0.557027 0.61047 1.0000\n I I5 1.0 0.557027 0.442973 0.11047000000000004 1.0000\n I I6 1.0 0.426418 0.573582 0.849858 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn4Sb2S4I6Eu\n_chemical_formula_sum \"Sn4 Sb2 S4 I6 Eu1\"\n_cell_length_a 7.7761768\n_cell_length_b 7.7761768\n_cell_length_c 17.461303\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 147.68845972000003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.8707199999999997 0.12928 0.493796 1.0000\n Sn Sn2 1.0 0.1402459999999996 0.8597539999999997 0.524104 1.0000\n Sn Sn3 1.0 0.859754 0.140246 0.024104 1.0000\n Sn Sn4 1.0 0.12927999999999998 0.87072 0.993796 1.0000\n Sb Sb1 1.0 0.20956899999999967 0.7904309999999997 0.290295 1.0000\n Sb Sb2 1.0 0.7904309999999997 0.209569 0.790295 1.0000\n S S1 1.0 0.2725479999999997 0.727452 0.419223 1.0000\n S S2 1.0 0.7292709999999997 0.270729 0.578826 1.0000\n S S3 1.0 0.27072899999999983 0.729271 0.078826 1.0000\n S S4 1.0 0.7274519999999997 0.272548 0.919223 1.0000\n I I1 1.0 0.84547 0.15453 0.249337 1.0000\n I I2 1.0 0.15453000000000006 0.84547 0.749337 1.0000\n I I3 1.0 0.573582 0.426418 0.349858 1.0000\n I I4 1.0 0.44297299999999984 0.557027 0.61047 1.0000\n I I5 1.0 0.557027 0.442973 0.11047000000000004 1.0000\n I I6 1.0 0.426418 0.573582 0.849858 1.0000\n Eu Eu1 1.0 0.7905649519999997 0.209435048 0.4838032179999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "27b84058-c56c-4551-8dcd-1f7f5b355b4b", "mp_id": "mp-1177331", "action_prompt": "Insert a Dy atom in the line between atoms at indices 6 and 5, and the inserted atom must be 3.11 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4MnCrO6\n_chemical_formula_sum \"Li4 Mn1 Cr1 O6\"\n_cell_length_a 5.00452286\n_cell_length_b 5.00451943\n_cell_length_c 5.11410777\n_cell_angle_alpha 99.90005629\n_cell_angle_beta 99.8991431\n_cell_angle_gamma 119.41151240999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0016029999999999825 0.49839599999999995 0.0 1.0000\n Li Li2 1.0 0.503303 0.9967000000000001 0.49999899999999997 1.0000\n Li Li3 1.0 0.658724 0.841279 0.9999989999999999 1.0000\n Li Li4 1.0 0.33813899999999997 0.16186399999999995 0.9999989999999999 1.0000\n Mn Mn1 1.0 0.832104 0.667896 0.49999899999999997 1.0000\n Cr Cr1 1.0 0.17076799999999998 0.3292419999999999 0.500001 1.0000\n O O1 1.0 0.7821850000000001 0.283463 0.272709 1.0000\n O O2 1.0 0.21653 0.717803 0.727289 1.0000\n O O3 1.0 0.42923 0.570631 0.272209 1.0000\n O O4 1.0 0.929366 0.07077099999999997 0.727797 1.0000\n O O5 1.0 0.574334 0.436283 0.722491 1.0000\n O O6 1.0 0.06371299999999995 0.9256709999999999 0.277509 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4MnCrO6Dy\n_chemical_formula_sum \"Li4 Mn1 Cr1 O6 Dy1\"\n_cell_length_a 5.00452286\n_cell_length_b 5.00451943\n_cell_length_c 5.11410777\n_cell_angle_alpha 99.90005629\n_cell_angle_beta 99.8991431\n_cell_angle_gamma 119.41151240999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0016029999999999825 0.49839599999999995 0.0 1.0000\n Li Li2 1.0 0.503303 0.9967000000000001 0.49999899999999997 1.0000\n Li Li3 1.0 0.658724 0.841279 0.9999989999999999 1.0000\n Li Li4 1.0 0.33813899999999997 0.16186399999999995 0.9999989999999999 1.0000\n Mn Mn1 1.0 0.832104 0.667896 0.49999899999999997 1.0000\n Cr Cr1 1.0 0.17076799999999998 0.3292419999999999 0.500001 1.0000\n O O1 1.0 0.7821850000000001 0.283463 0.272709 1.0000\n O O2 1.0 0.21653 0.717803 0.727289 1.0000\n O O3 1.0 0.42923 0.570631 0.272209 1.0000\n O O4 1.0 0.929366 0.07077099999999997 0.727797 1.0000\n O O5 1.0 0.574334 0.436283 0.722491 1.0000\n O O6 1.0 0.06371299999999995 0.9256709999999999 0.277509 1.0000\n Dy Dy1 1.0 0.245360874 0.32365696199999994 0.472271376 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c5b570eb-6251-4de4-b502-14d33aff6194", "mp_id": "mp-1028157", "action_prompt": "Insert a Te atom in the line between atoms at indices 14 and 11, and the inserted atom must be 7.04 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnCu\n_chemical_formula_sum \"Mg14 Mn1 Cu1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnCuTe\n_chemical_formula_sum \"Mg14 Mn1 Cu1 Te1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n Te Te1 1.0 0.6973894529000001 0.20319502245000004 0.72057110249 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4b71c669-707d-4272-809a-c918e3979fba", "mp_id": "mp-556659", "action_prompt": "Insert a Ar atom in the line between atoms at indices 3 and 8, and the inserted atom must be 5.01 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural La12Ti4Cl20O16\n_chemical_formula_sum \"La12 Ti4 Cl20 O16\"\n_cell_length_a 4.082481\n_cell_length_b 14.804852\n_cell_length_c 16.954473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.080669 0.620462 1.0000\n La La2 1.0 0.25 0.919331 0.379538 1.0000\n La La3 1.0 0.75 0.9156430000000003 0.879157 1.0000\n La La4 1.0 0.25 0.2391880000000001 0.869955 1.0000\n La La5 1.0 0.75 0.419331 0.120462 1.0000\n La La6 1.0 0.25 0.08435700000000004 0.12084299999999999 1.0000\n La La7 1.0 0.75 0.584357 0.379157 1.0000\n La La8 1.0 0.25 0.580669 0.879538 1.0000\n La La9 1.0 0.75 0.7391880000000003 0.630045 1.0000\n La La10 1.0 0.25 0.260812 0.369955 1.0000\n La La11 1.0 0.25 0.4156430000000001 0.620843 1.0000\n La La12 1.0 0.75 0.760812 0.130045 1.0000\n Ti Ti1 1.0 0.75 0.41078 0.791602 1.0000\n Ti Ti2 1.0 0.25 0.91078 0.708398 1.0000\n Ti Ti3 1.0 0.75 0.08922 0.291602 1.0000\n Ti Ti4 1.0 0.25 0.58922 0.208398 1.0000\n Cl Cl1 1.0 0.25 0.8992170000000004 0.201984 1.0000\n Cl Cl2 1.0 0.75 0.39921700000000016 0.298016 1.0000\n Cl Cl3 1.0 0.75 0.556496 0.554496 1.0000\n Cl Cl4 1.0 0.25 0.7156860000000002 0.4787239999999999 1.0000\n Cl Cl5 1.0 0.25 0.096384 0.483643 1.0000\n Cl Cl6 1.0 0.25 0.443504 0.445504 1.0000\n Cl Cl7 1.0 0.75 0.596384 0.016357 1.0000\n Cl Cl8 1.0 0.25 0.224907 0.679773 1.0000\n Cl Cl9 1.0 0.75 0.775093 0.320227 1.0000\n Cl Cl10 1.0 0.25 0.275093 0.179773 1.0000\n Cl Cl11 1.0 0.75 0.903616 0.516357 1.0000\n Cl Cl12 1.0 0.25 0.40361600000000014 0.983643 1.0000\n Cl Cl13 1.0 0.25 0.05649600000000002 0.945504 1.0000\n Cl Cl14 1.0 0.75 0.7249070000000001 0.8202269999999997 1.0000\n Cl Cl15 1.0 0.25 0.784314 0.9787239999999999 1.0000\n Cl Cl16 1.0 0.75 0.943504 0.054496 1.0000\n Cl Cl17 1.0 0.25 0.600783 0.701984 1.0000\n Cl Cl18 1.0 0.75 0.100783 0.7980159999999996 1.0000\n Cl Cl19 1.0 0.75 0.284314 0.521276 1.0000\n Cl Cl20 1.0 0.75 0.215686 0.021276 1.0000\n O O1 1.0 0.25 0.909991 0.817678 1.0000\n O O2 1.0 0.25 0.48206600000000016 0.151986 1.0000\n O O3 1.0 0.75 0.517934 0.848014 1.0000\n O O4 1.0 0.75 0.09000900000000003 0.182322 1.0000\n O O5 1.0 0.25 0.590009 0.317678 1.0000\n O O6 1.0 0.75 0.982066 0.34801399999999993 1.0000\n O O7 1.0 0.75 0.301713 0.8453709999999997 1.0000\n O O8 1.0 0.25 0.017934 0.651986 1.0000\n O O9 1.0 0.75 0.591449 0.2084169999999999 1.0000\n O O10 1.0 0.75 0.9085510000000001 0.708417 1.0000\n O O11 1.0 0.25 0.698287 0.15462899999999993 1.0000\n O O12 1.0 0.75 0.198287 0.345371 1.0000\n O O13 1.0 0.25 0.408551 0.791583 1.0000\n O O14 1.0 0.25 0.801713 0.654629 1.0000\n O O15 1.0 0.25 0.091449 0.291583 1.0000\n O O16 1.0 0.75 0.409991 0.682322 1.0000\n", "output": "data_image0\n_chemical_formula_structural La12Ti4Cl20O16Ar\n_chemical_formula_sum \"La12 Ti4 Cl20 O16 Ar1\"\n_cell_length_a 4.082481\n_cell_length_b 14.804852\n_cell_length_c 16.954473\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.75 0.080669 0.620462 1.0000\n La La2 1.0 0.25 0.919331 0.379538 1.0000\n La La3 1.0 0.75 0.9156430000000003 0.879157 1.0000\n La La4 1.0 0.25 0.2391880000000001 0.869955 1.0000\n La La5 1.0 0.75 0.419331 0.120462 1.0000\n La La6 1.0 0.25 0.08435700000000004 0.12084299999999999 1.0000\n La La7 1.0 0.75 0.584357 0.379157 1.0000\n La La8 1.0 0.25 0.580669 0.879538 1.0000\n La La9 1.0 0.75 0.7391880000000003 0.630045 1.0000\n La La10 1.0 0.25 0.260812 0.369955 1.0000\n La La11 1.0 0.25 0.4156430000000001 0.620843 1.0000\n La La12 1.0 0.75 0.760812 0.130045 1.0000\n Ti Ti1 1.0 0.75 0.41078 0.791602 1.0000\n Ti Ti2 1.0 0.25 0.91078 0.708398 1.0000\n Ti Ti3 1.0 0.75 0.08922 0.291602 1.0000\n Ti Ti4 1.0 0.25 0.58922 0.208398 1.0000\n Cl Cl1 1.0 0.25 0.8992170000000004 0.201984 1.0000\n Cl Cl2 1.0 0.75 0.39921700000000016 0.298016 1.0000\n Cl Cl3 1.0 0.75 0.556496 0.554496 1.0000\n Cl Cl4 1.0 0.25 0.7156860000000002 0.4787239999999999 1.0000\n Cl Cl5 1.0 0.25 0.096384 0.483643 1.0000\n Cl Cl6 1.0 0.25 0.443504 0.445504 1.0000\n Cl Cl7 1.0 0.75 0.596384 0.016357 1.0000\n Cl Cl8 1.0 0.25 0.224907 0.679773 1.0000\n Cl Cl9 1.0 0.75 0.775093 0.320227 1.0000\n Cl Cl10 1.0 0.25 0.275093 0.179773 1.0000\n Cl Cl11 1.0 0.75 0.903616 0.516357 1.0000\n Cl Cl12 1.0 0.25 0.40361600000000014 0.983643 1.0000\n Cl Cl13 1.0 0.25 0.05649600000000002 0.945504 1.0000\n Cl Cl14 1.0 0.75 0.7249070000000001 0.8202269999999997 1.0000\n Cl Cl15 1.0 0.25 0.784314 0.9787239999999999 1.0000\n Cl Cl16 1.0 0.75 0.943504 0.054496 1.0000\n Cl Cl17 1.0 0.25 0.600783 0.701984 1.0000\n Cl Cl18 1.0 0.75 0.100783 0.7980159999999996 1.0000\n Cl Cl19 1.0 0.75 0.284314 0.521276 1.0000\n Cl Cl20 1.0 0.75 0.215686 0.021276 1.0000\n O O1 1.0 0.25 0.909991 0.817678 1.0000\n O O2 1.0 0.25 0.48206600000000016 0.151986 1.0000\n O O3 1.0 0.75 0.517934 0.848014 1.0000\n O O4 1.0 0.75 0.09000900000000003 0.182322 1.0000\n O O5 1.0 0.25 0.590009 0.317678 1.0000\n O O6 1.0 0.75 0.982066 0.34801399999999993 1.0000\n O O7 1.0 0.75 0.301713 0.8453709999999997 1.0000\n O O8 1.0 0.25 0.017934 0.651986 1.0000\n O O9 1.0 0.75 0.591449 0.2084169999999999 1.0000\n O O10 1.0 0.75 0.9085510000000001 0.708417 1.0000\n O O11 1.0 0.25 0.698287 0.15462899999999993 1.0000\n O O12 1.0 0.75 0.198287 0.345371 1.0000\n O O13 1.0 0.25 0.408551 0.791583 1.0000\n O O14 1.0 0.25 0.801713 0.654629 1.0000\n O O15 1.0 0.25 0.091449 0.291583 1.0000\n O O16 1.0 0.75 0.409991 0.682322 1.0000\n Ar Ar1 1.0 0.5385 0.5276880000000002 0.73152693 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "77c7728a-3a5f-46f3-9416-ca158974c9be", "mp_id": "mp-1245478", "action_prompt": "Insert a Pu atom in the line between atoms at indices 14 and 8, and the inserted atom must be 2.98 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4Fe8N12\n_chemical_formula_sum \"Cr4 Fe8 N12\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4Fe8N12Pu\n_chemical_formula_sum \"Cr4 Fe8 N12 Pu1\"\n_cell_length_a 5.03270613\n_cell_length_b 8.67560755\n_cell_length_c 9.92142101\n_cell_angle_alpha 90.00000061\n_cell_angle_beta 94.19564493\n_cell_angle_gamma 149.5331525\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.59440267 0.34843196 0.65248802 1.0000\n Cr Cr2 1.0 0.40559732999999915 0.7540282899999998 0.8475119799999999 1.0000\n Cr Cr3 1.0 0.4055973300000002 0.65156804 0.34751197999999994 1.0000\n Cr Cr4 1.0 0.5944026699999999 0.24597170999999998 0.15248802 1.0000\n Fe Fe1 1.0 0.49693821000000005 0.10160837000000006 0.8134525 1.0000\n Fe Fe2 1.0 0.50306179 0.60467016 0.6865474999999999 1.0000\n Fe Fe3 1.0 0.5030617899999996 0.8983916299999998 0.1865475 1.0000\n Fe Fe4 1.0 0.4969382099999998 0.39532983999999993 0.3134525 1.0000\n Fe Fe5 1.0 0.6642723199999999 0.9573169299999998 0.5545896 1.0000\n Fe Fe6 1.0 0.33572768 0.29304361 0.9454104 1.0000\n Fe Fe7 1.0 0.33572767999999986 0.04268306999999999 0.44541039999999993 1.0000\n Fe Fe8 1.0 0.6642723200000001 0.70695639 0.0545896 1.0000\n N N1 1.0 0.0 0.70254871 0.75 1.0000\n N N2 1.0 0.0 0.29745129 0.25 1.0000\n N N3 1.0 0.76558813 0.21991578 0.62286423 1.0000\n N N4 1.0 0.23441187000000002 0.45432765 0.8771357699999999 1.0000\n N N5 1.0 0.2344118699999996 0.7800842199999998 0.37713577 1.0000\n N N6 1.0 0.76558813 0.54567235 0.12286423 1.0000\n N N7 1.0 0.3343873600000001 0.06449699000000002 0.98225757 1.0000\n N N8 1.0 0.6656126399999998 0.7301096299999997 0.51774243 1.0000\n N N9 1.0 0.6656126400000002 0.93550301 0.01774243 1.0000\n N N10 1.0 0.3343873599999999 0.26989037 0.48225757 1.0000\n N N11 1.0 0.0 0.028150849999999998 0.75 1.0000\n N N12 1.0 0.9999999999999998 0.9718491499999999 0.25 1.0000\n Pu Pu1 1.0 0.72171838427 0.5392104779499999 0.5933013152100001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52822e84-afc2-4b77-a638-9dae1e11dac2", "mp_id": "mp-1177387", "action_prompt": "Insert a Ne atom in the line between atoms at indices 15 and 26, and the inserted atom must be 6.98 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6P16O58\n_chemical_formula_sum \"Li8 V6 P16 O58\"\n_cell_length_a 9.74315413\n_cell_length_b 9.74315413\n_cell_length_c 14.215037\n_cell_angle_alpha 89.94735393\n_cell_angle_beta 89.94735393\n_cell_angle_gamma 60.01237149999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.896803 0.340849 0.444538 1.0000\n Li Li2 1.0 0.34084899999999996 0.896803 0.9445380000000002 1.0000\n Li Li3 1.0 0.909687 0.76825 0.9409860000000003 1.0000\n Li Li4 1.0 0.76825 0.9096870000000001 0.4409860000000001 1.0000\n Li Li5 1.0 0.670946 0.096651 0.057154000000000024 1.0000\n Li Li6 1.0 0.096651 0.670946 0.557154 1.0000\n Li Li7 1.0 0.014899999999999998 0.040132 0.008768 1.0000\n Li Li8 1.0 0.04013200000000001 0.014899999999999998 0.508768 1.0000\n V V1 1.0 0.43142500000000006 0.0013049999999999997 0.742251 1.0000\n V V2 1.0 0.561068 0.0008300000000000001 0.256412 1.0000\n V V3 1.0 0.0013049999999999974 0.431425 0.24225100000000008 1.0000\n V V4 1.0 0.0008300000000000116 0.561068 0.756412 1.0000\n V V5 1.0 0.56467 0.434958 0.751258 1.0000\n V V6 1.0 0.4349579999999999 0.56467 0.251258 1.0000\n P P1 1.0 0.7766810000000001 0.302881 0.158331 1.0000\n P P2 1.0 0.910695 0.313591 0.658038 1.0000\n P P3 1.0 0.302881 0.776681 0.658331 1.0000\n P P4 1.0 0.6589000000000002 0.673282 0.8674430000000001 1.0000\n P P5 1.0 0.673282 0.6589 0.367443 1.0000\n P P6 1.0 0.313591 0.910695 0.15803800000000004 1.0000\n P P7 1.0 0.21607099999999999 0.086115 0.33854 1.0000\n P P8 1.0 0.908574 0.778321 0.158265 1.0000\n P P9 1.0 0.086115 0.216071 0.83854 1.0000\n P P10 1.0 0.778321 0.908574 0.658265 1.0000\n P P11 1.0 0.683774 0.088771 0.8375320000000002 1.0000\n P P12 1.0 0.3337800000000001 0.337486 0.632715 1.0000\n P P13 1.0 0.33748600000000006 0.33378 0.132715 1.0000\n P P14 1.0 0.694755 0.223295 0.343862 1.0000\n P P15 1.0 0.08877100000000002 0.683774 0.337532 1.0000\n P P16 1.0 0.223295 0.694755 0.843862 1.0000\n O O1 1.0 0.794242 0.216235 0.42514800000000014 1.0000\n O O2 1.0 0.73895 0.3428 0.671614 1.0000\n O O3 1.0 0.004746999999999991 0.199289 0.922052 1.0000\n O O4 1.0 0.9148519999999999 0.340039 0.16385200000000005 1.0000\n O O5 1.0 0.617221 0.458736 0.169077 1.0000\n O O6 1.0 0.6635249999999999 0.525185 0.820138 1.0000\n O O7 1.0 0.458736 0.617221 0.669077 1.0000\n O O8 1.0 0.21623499999999998 0.794242 0.925148 1.0000\n O O9 1.0 0.3428 0.73895 0.17161400000000007 1.0000\n O O10 1.0 0.819556 0.509937 0.320678 1.0000\n O O11 1.0 0.910154 0.469091 0.672801 1.0000\n O O12 1.0 0.525185 0.663525 0.320138 1.0000\n O O13 1.0 0.6385889999999997 0.684958 0.9715270000000003 1.0000\n O O14 1.0 0.6849580000000001 0.638589 0.47152700000000003 1.0000\n O O15 1.0 0.509937 0.819556 0.8206780000000002 1.0000\n O O16 1.0 0.9077409999999998 0.620234 0.17288900000000001 1.0000\n O O17 1.0 0.8107029999999998 0.67751 0.834933 1.0000\n O O18 1.0 0.340039 0.914852 0.663852 1.0000\n O O19 1.0 0.196024 0.010299 0.242387 1.0000\n O O20 1.0 0.199289 0.004747 0.4220520000000001 1.0000\n O O21 1.0 0.23158699999999982 0.9788230000000001 0.066752 1.0000\n O O22 1.0 0.4690909999999999 0.910154 0.17280100000000007 1.0000\n O O23 1.0 0.6775100000000001 0.810703 0.334933 1.0000\n O O24 1.0 0.262092 0.07921700000000001 0.8342260000000001 1.0000\n O O25 1.0 0.6202339999999998 0.907741 0.672889 1.0000\n O O26 1.0 0.920598 0.73776 0.6674880000000002 1.0000\n O O27 1.0 0.010299000000000006 0.196024 0.742387 1.0000\n O O28 1.0 0.978823 0.231587 0.5667520000000001 1.0000\n O O29 1.0 0.003469000000000026 0.766741 0.426357 1.0000\n O O30 1.0 0.07921700000000001 0.262092 0.334226 1.0000\n O O31 1.0 0.377014 0.08359800000000002 0.328847 1.0000\n O O32 1.0 0.73776 0.920598 0.167488 1.0000\n O O33 1.0 0.33331400000000005 0.185413 0.674646 1.0000\n O O34 1.0 0.527539 0.088104 0.8216050000000004 1.0000\n O O35 1.0 0.766741 0.0034689999999999994 0.926357 1.0000\n O O36 1.0 0.7854049999999999 0.980317 0.5673890000000003 1.0000\n O O37 1.0 0.79416 0.002185 0.747235 1.0000\n O O38 1.0 0.661629 0.083099 0.344121 1.0000\n O O39 1.0 0.185413 0.333314 0.174646 1.0000\n O O40 1.0 0.08359800000000002 0.377014 0.828847 1.0000\n O O41 1.0 0.486788 0.186528 0.17305300000000004 1.0000\n O O42 1.0 0.336305 0.340729 0.028456000000000006 1.0000\n O O43 1.0 0.340729 0.336305 0.528456 1.0000\n O O44 1.0 0.480804 0.332043 0.682885 1.0000\n O O45 1.0 0.08810400000000003 0.527539 0.32160500000000014 1.0000\n O O46 1.0 0.18652799999999997 0.48678800000000005 0.673053 1.0000\n O O47 1.0 0.655145 0.259453 0.8359530000000003 1.0000\n O O48 1.0 0.797405 0.197614 0.249493 1.0000\n O O49 1.0 0.795419 0.201811 0.074698 1.0000\n O O50 1.0 0.537837 0.381686 0.32916700000000015 1.0000\n O O51 1.0 0.332043 0.480804 0.182885 1.0000\n O O52 1.0 0.381686 0.537837 0.829167 1.0000\n O O53 1.0 0.08309899999999996 0.661629 0.844121 1.0000\n O O54 1.0 0.980317 0.785405 0.067389 1.0000\n O O55 1.0 0.0021850000000000077 0.79416 0.2472350000000001 1.0000\n O O56 1.0 0.259453 0.655145 0.335953 1.0000\n O O57 1.0 0.20181099999999993 0.795419 0.574698 1.0000\n O O58 1.0 0.19761400000000007 0.797405 0.749493 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6P16O58Ne\n_chemical_formula_sum \"Li8 V6 P16 O58 Ne1\"\n_cell_length_a 9.74315413\n_cell_length_b 9.74315413\n_cell_length_c 14.215037\n_cell_angle_alpha 89.94735393\n_cell_angle_beta 89.94735393\n_cell_angle_gamma 60.01237149999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.896803 0.340849 0.444538 1.0000\n Li Li2 1.0 0.34084899999999996 0.896803 0.9445380000000002 1.0000\n Li Li3 1.0 0.909687 0.76825 0.9409860000000003 1.0000\n Li Li4 1.0 0.76825 0.9096870000000001 0.4409860000000001 1.0000\n Li Li5 1.0 0.670946 0.096651 0.057154000000000024 1.0000\n Li Li6 1.0 0.096651 0.670946 0.557154 1.0000\n Li Li7 1.0 0.014899999999999998 0.040132 0.008768 1.0000\n Li Li8 1.0 0.04013200000000001 0.014899999999999998 0.508768 1.0000\n V V1 1.0 0.43142500000000006 0.0013049999999999997 0.742251 1.0000\n V V2 1.0 0.561068 0.0008300000000000001 0.256412 1.0000\n V V3 1.0 0.0013049999999999974 0.431425 0.24225100000000008 1.0000\n V V4 1.0 0.0008300000000000116 0.561068 0.756412 1.0000\n V V5 1.0 0.56467 0.434958 0.751258 1.0000\n V V6 1.0 0.4349579999999999 0.56467 0.251258 1.0000\n P P1 1.0 0.7766810000000001 0.302881 0.158331 1.0000\n P P2 1.0 0.910695 0.313591 0.658038 1.0000\n P P3 1.0 0.302881 0.776681 0.658331 1.0000\n P P4 1.0 0.6589000000000002 0.673282 0.8674430000000001 1.0000\n P P5 1.0 0.673282 0.6589 0.367443 1.0000\n P P6 1.0 0.313591 0.910695 0.15803800000000004 1.0000\n P P7 1.0 0.21607099999999999 0.086115 0.33854 1.0000\n P P8 1.0 0.908574 0.778321 0.158265 1.0000\n P P9 1.0 0.086115 0.216071 0.83854 1.0000\n P P10 1.0 0.778321 0.908574 0.658265 1.0000\n P P11 1.0 0.683774 0.088771 0.8375320000000002 1.0000\n P P12 1.0 0.3337800000000001 0.337486 0.632715 1.0000\n P P13 1.0 0.33748600000000006 0.33378 0.132715 1.0000\n P P14 1.0 0.694755 0.223295 0.343862 1.0000\n P P15 1.0 0.08877100000000002 0.683774 0.337532 1.0000\n P P16 1.0 0.223295 0.694755 0.843862 1.0000\n O O1 1.0 0.794242 0.216235 0.42514800000000014 1.0000\n O O2 1.0 0.73895 0.3428 0.671614 1.0000\n O O3 1.0 0.004746999999999991 0.199289 0.922052 1.0000\n O O4 1.0 0.9148519999999999 0.340039 0.16385200000000005 1.0000\n O O5 1.0 0.617221 0.458736 0.169077 1.0000\n O O6 1.0 0.6635249999999999 0.525185 0.820138 1.0000\n O O7 1.0 0.458736 0.617221 0.669077 1.0000\n O O8 1.0 0.21623499999999998 0.794242 0.925148 1.0000\n O O9 1.0 0.3428 0.73895 0.17161400000000007 1.0000\n O O10 1.0 0.819556 0.509937 0.320678 1.0000\n O O11 1.0 0.910154 0.469091 0.672801 1.0000\n O O12 1.0 0.525185 0.663525 0.320138 1.0000\n O O13 1.0 0.6385889999999997 0.684958 0.9715270000000003 1.0000\n O O14 1.0 0.6849580000000001 0.638589 0.47152700000000003 1.0000\n O O15 1.0 0.509937 0.819556 0.8206780000000002 1.0000\n O O16 1.0 0.9077409999999998 0.620234 0.17288900000000001 1.0000\n O O17 1.0 0.8107029999999998 0.67751 0.834933 1.0000\n O O18 1.0 0.340039 0.914852 0.663852 1.0000\n O O19 1.0 0.196024 0.010299 0.242387 1.0000\n O O20 1.0 0.199289 0.004747 0.4220520000000001 1.0000\n O O21 1.0 0.23158699999999982 0.9788230000000001 0.066752 1.0000\n O O22 1.0 0.4690909999999999 0.910154 0.17280100000000007 1.0000\n O O23 1.0 0.6775100000000001 0.810703 0.334933 1.0000\n O O24 1.0 0.262092 0.07921700000000001 0.8342260000000001 1.0000\n O O25 1.0 0.6202339999999998 0.907741 0.672889 1.0000\n O O26 1.0 0.920598 0.73776 0.6674880000000002 1.0000\n O O27 1.0 0.010299000000000006 0.196024 0.742387 1.0000\n O O28 1.0 0.978823 0.231587 0.5667520000000001 1.0000\n O O29 1.0 0.003469000000000026 0.766741 0.426357 1.0000\n O O30 1.0 0.07921700000000001 0.262092 0.334226 1.0000\n O O31 1.0 0.377014 0.08359800000000002 0.328847 1.0000\n O O32 1.0 0.73776 0.920598 0.167488 1.0000\n O O33 1.0 0.33331400000000005 0.185413 0.674646 1.0000\n O O34 1.0 0.527539 0.088104 0.8216050000000004 1.0000\n O O35 1.0 0.766741 0.0034689999999999994 0.926357 1.0000\n O O36 1.0 0.7854049999999999 0.980317 0.5673890000000003 1.0000\n O O37 1.0 0.79416 0.002185 0.747235 1.0000\n O O38 1.0 0.661629 0.083099 0.344121 1.0000\n O O39 1.0 0.185413 0.333314 0.174646 1.0000\n O O40 1.0 0.08359800000000002 0.377014 0.828847 1.0000\n O O41 1.0 0.486788 0.186528 0.17305300000000004 1.0000\n O O42 1.0 0.336305 0.340729 0.028456000000000006 1.0000\n O O43 1.0 0.340729 0.336305 0.528456 1.0000\n O O44 1.0 0.480804 0.332043 0.682885 1.0000\n O O45 1.0 0.08810400000000003 0.527539 0.32160500000000014 1.0000\n O O46 1.0 0.18652799999999997 0.48678800000000005 0.673053 1.0000\n O O47 1.0 0.655145 0.259453 0.8359530000000003 1.0000\n O O48 1.0 0.797405 0.197614 0.249493 1.0000\n O O49 1.0 0.795419 0.201811 0.074698 1.0000\n O O50 1.0 0.537837 0.381686 0.32916700000000015 1.0000\n O O51 1.0 0.332043 0.480804 0.182885 1.0000\n O O52 1.0 0.381686 0.537837 0.829167 1.0000\n O O53 1.0 0.08309899999999996 0.661629 0.844121 1.0000\n O O54 1.0 0.980317 0.785405 0.067389 1.0000\n O O55 1.0 0.0021850000000000077 0.79416 0.2472350000000001 1.0000\n O O56 1.0 0.259453 0.655145 0.335953 1.0000\n O O57 1.0 0.20181099999999993 0.795419 0.574698 1.0000\n O O58 1.0 0.19761400000000007 0.797405 0.749493 1.0000\n Ne Ne1 1.0 0.4790686230000001 0.328793317 0.26246978099999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "388697ee-f419-4439-b2fb-f68f09e589c7", "mp_id": "mp-753678", "action_prompt": "Insert a Pd atom in the line between atoms at indices 0 and 10, and the inserted atom must be 4.83 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaW6O18\n_chemical_formula_sum \"Ba1 W6 O18\"\n_cell_length_a 7.4074885\n_cell_length_b 7.4074885\n_cell_length_c 7.61895556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000361000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.5691172700000003 1.0000\n W W1 1.0 0.0 0.50564142 0.75144916 1.0000\n W W2 1.0 0.0 0.48666342 0.24999836000000009 1.0000\n W W3 1.0 0.49435858 0.49435858000000005 0.75144916 1.0000\n W W4 1.0 0.5133365800000002 0.5133365800000002 0.24999836000000009 1.0000\n W W5 1.0 0.48666342 0.0 0.24999836000000009 1.0000\n W W6 1.0 0.50564142 0.0 0.75144916 1.0000\n O O1 1.0 5.995138701194914e-17 0.4972555200000001 0.99895042 1.0000\n O O2 1.0 2.997569350597457e-17 0.4971058400000001 0.50095959 1.0000\n O O3 1.0 0.2084306300000001 0.78527816 0.25291977 1.0000\n O O4 1.0 0.2095596000000002 0.7913725600000001 0.7460482500000003 1.0000\n O O5 1.0 0.20862744 0.41818704 0.7460482500000003 1.0000\n O O6 1.0 0.21472184000000005 0.4231524700000001 0.25291977 1.0000\n O O7 1.0 0.5768475300000003 0.79156937 0.25291977 1.0000\n O O8 1.0 0.58181296 0.7904404000000004 0.7460482500000003 1.0000\n O O9 1.0 0.50274448 0.50274448 0.99895042 1.0000\n O O10 1.0 0.50289416 0.50289416 0.50095959 1.0000\n O O11 1.0 0.42315247000000006 0.21472184000000008 0.25291977 1.0000\n O O12 1.0 0.41818704 0.20862744 0.7460482500000003 1.0000\n O O13 1.0 0.49710584 0.0 0.50095959 1.0000\n O O14 1.0 0.7904404 0.58181296 0.7460482500000003 1.0000\n O O15 1.0 0.7915693700000004 0.57684753 0.25291977 1.0000\n O O16 1.0 0.4972555200000001 0.0 0.99895042 1.0000\n O O17 1.0 0.78527816 0.20843063000000003 0.25291977 1.0000\n O O18 1.0 0.79137256 0.2095596 0.7460482500000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaW6O18Pd\n_chemical_formula_sum \"Ba1 W6 O18 Pd1\"\n_cell_length_a 7.4074885\n_cell_length_b 7.4074885\n_cell_length_c 7.61895556\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000361000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.5691172700000003 1.0000\n W W1 1.0 0.0 0.50564142 0.75144916 1.0000\n W W2 1.0 0.0 0.48666342 0.24999836000000009 1.0000\n W W3 1.0 0.49435858 0.49435858000000005 0.75144916 1.0000\n W W4 1.0 0.5133365800000002 0.5133365800000002 0.24999836000000009 1.0000\n W W5 1.0 0.48666342 0.0 0.24999836000000009 1.0000\n W W6 1.0 0.50564142 0.0 0.75144916 1.0000\n O O1 1.0 5.995138701194914e-17 0.4972555200000001 0.99895042 1.0000\n O O2 1.0 2.997569350597457e-17 0.4971058400000001 0.50095959 1.0000\n O O3 1.0 0.2084306300000001 0.78527816 0.25291977 1.0000\n O O4 1.0 0.2095596000000002 0.7913725600000001 0.7460482500000003 1.0000\n O O5 1.0 0.20862744 0.41818704 0.7460482500000003 1.0000\n O O6 1.0 0.21472184000000005 0.4231524700000001 0.25291977 1.0000\n O O7 1.0 0.5768475300000003 0.79156937 0.25291977 1.0000\n O O8 1.0 0.58181296 0.7904404000000004 0.7460482500000003 1.0000\n O O9 1.0 0.50274448 0.50274448 0.99895042 1.0000\n O O10 1.0 0.50289416 0.50289416 0.50095959 1.0000\n O O11 1.0 0.42315247000000006 0.21472184000000008 0.25291977 1.0000\n O O12 1.0 0.41818704 0.20862744 0.7460482500000003 1.0000\n O O13 1.0 0.49710584 0.0 0.50095959 1.0000\n O O14 1.0 0.7904404 0.58181296 0.7460482500000003 1.0000\n O O15 1.0 0.7915693700000004 0.57684753 0.25291977 1.0000\n O O16 1.0 0.4972555200000001 0.0 0.99895042 1.0000\n O O17 1.0 0.78527816 0.20843063000000003 0.25291977 1.0000\n O O18 1.0 0.79137256 0.2095596 0.7460482500000003 1.0000\n Pd Pd1 1.0 0.18629848440000016 0.7035302058400001 0.7264089112200003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "06e0f985-1a7f-4acc-8538-bd72f6fa3077", "mp_id": "mp-1522146", "action_prompt": "Insert a H atom in the line between atoms at indices 20 and 23, and the inserted atom must be 2.75 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4Na4Ce4Nb4O24\n_chemical_formula_sum \"Ba4 Na4 Ce4 Nb4 O24\"\n_cell_length_a 8.50927686\n_cell_length_b 8.52224338\n_cell_length_c 8.47541748\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Na Na3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.75 0.7500000000000003 0.75 1.0000\n Ce Ce2 1.0 0.25 0.25 0.75 1.0000\n Ce Ce3 1.0 0.25 0.7500000000000003 0.25 1.0000\n Ce Ce4 1.0 0.75 0.25 0.25 1.0000\n Nb Nb1 1.0 0.25 0.25 0.25 1.0000\n Nb Nb2 1.0 0.75 0.7500000000000003 0.25 1.0000\n Nb Nb3 1.0 0.75 0.25 0.75 1.0000\n Nb Nb4 1.0 0.25 0.7500000000000003 0.75 1.0000\n O O1 1.0 0.01319923 0.23141093 0.26071069 1.0000\n O O2 1.0 0.9868007699999999 0.7685890700000003 0.26071069 1.0000\n O O3 1.0 0.9868007699999999 0.23141093 0.73928931 1.0000\n O O4 1.0 0.01319923 0.7685890700000003 0.73928931 1.0000\n O O5 1.0 0.26761064999999984 0.013558770000000001 0.2321627 1.0000\n O O6 1.0 0.26761064999999984 0.9864412300000001 0.7678373 1.0000\n O O7 1.0 0.7323893499999998 0.9864412300000001 0.2321627 1.0000\n O O8 1.0 0.7323893499999998 0.013558770000000001 0.7678373 1.0000\n O O9 1.0 0.22837725999999992 0.26501102 0.01301696 1.0000\n O O10 1.0 0.77162274 0.26501102 0.98698304 1.0000\n O O11 1.0 0.22837725999999992 0.7349889800000003 0.98698304 1.0000\n O O12 1.0 0.77162274 0.7349889800000003 0.01301696 1.0000\n O O13 1.0 0.48680077 0.26858907 0.23928931 1.0000\n O O14 1.0 0.51319923 0.73141093 0.23928931 1.0000\n O O15 1.0 0.51319923 0.26858907 0.76071069 1.0000\n O O16 1.0 0.48680077 0.73141093 0.76071069 1.0000\n O O17 1.0 0.23238935 0.48644123000000006 0.2678373 1.0000\n O O18 1.0 0.23238935 0.51355877 0.7321627 1.0000\n O O19 1.0 0.76761065 0.51355877 0.2678373 1.0000\n O O20 1.0 0.76761065 0.48644123000000006 0.7321627 1.0000\n O O21 1.0 0.2716227399999999 0.23498898000000001 0.48698304 1.0000\n O O22 1.0 0.72837726 0.23498898000000001 0.51301696 1.0000\n O O23 1.0 0.2716227399999999 0.76501102 0.51301696 1.0000\n O O24 1.0 0.72837726 0.76501102 0.48698304 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4Na4Ce4Nb4O24H\n_chemical_formula_sum \"Ba4 Na4 Ce4 Nb4 O24 H1\"\n_cell_length_a 8.50927686\n_cell_length_b 8.52224338\n_cell_length_c 8.47541748\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Ba Ba2 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Ba Ba4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Na Na1 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Na Na2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Na Na3 1.0 0.4999999999999999 0.0 0.0 1.0000\n Na Na4 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ce Ce1 1.0 0.75 0.7500000000000003 0.75 1.0000\n Ce Ce2 1.0 0.25 0.25 0.75 1.0000\n Ce Ce3 1.0 0.25 0.7500000000000003 0.25 1.0000\n Ce Ce4 1.0 0.75 0.25 0.25 1.0000\n Nb Nb1 1.0 0.25 0.25 0.25 1.0000\n Nb Nb2 1.0 0.75 0.7500000000000003 0.25 1.0000\n Nb Nb3 1.0 0.75 0.25 0.75 1.0000\n Nb Nb4 1.0 0.25 0.7500000000000003 0.75 1.0000\n O O1 1.0 0.01319923 0.23141093 0.26071069 1.0000\n O O2 1.0 0.9868007699999999 0.7685890700000003 0.26071069 1.0000\n O O3 1.0 0.9868007699999999 0.23141093 0.73928931 1.0000\n O O4 1.0 0.01319923 0.7685890700000003 0.73928931 1.0000\n O O5 1.0 0.26761064999999984 0.013558770000000001 0.2321627 1.0000\n O O6 1.0 0.26761064999999984 0.9864412300000001 0.7678373 1.0000\n O O7 1.0 0.7323893499999998 0.9864412300000001 0.2321627 1.0000\n O O8 1.0 0.7323893499999998 0.013558770000000001 0.7678373 1.0000\n O O9 1.0 0.22837725999999992 0.26501102 0.01301696 1.0000\n O O10 1.0 0.77162274 0.26501102 0.98698304 1.0000\n O O11 1.0 0.22837725999999992 0.7349889800000003 0.98698304 1.0000\n O O12 1.0 0.77162274 0.7349889800000003 0.01301696 1.0000\n O O13 1.0 0.48680077 0.26858907 0.23928931 1.0000\n O O14 1.0 0.51319923 0.73141093 0.23928931 1.0000\n O O15 1.0 0.51319923 0.26858907 0.76071069 1.0000\n O O16 1.0 0.48680077 0.73141093 0.76071069 1.0000\n O O17 1.0 0.23238935 0.48644123000000006 0.2678373 1.0000\n O O18 1.0 0.23238935 0.51355877 0.7321627 1.0000\n O O19 1.0 0.76761065 0.51355877 0.2678373 1.0000\n O O20 1.0 0.76761065 0.48644123000000006 0.7321627 1.0000\n O O21 1.0 0.2716227399999999 0.23498898000000001 0.48698304 1.0000\n O O22 1.0 0.72837726 0.23498898000000001 0.51301696 1.0000\n O O23 1.0 0.2716227399999999 0.76501102 0.51301696 1.0000\n O O24 1.0 0.72837726 0.76501102 0.48698304 1.0000\n H H1 1.0 0.4795497371999999 0.013558770000000001 0.4764303175999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a1422bc9-43ab-4f5c-99fd-95fcfbd21776", "mp_id": "mp-1111777", "action_prompt": "Insert a Fl atom in the line between atoms at indices 1 and 8, and the inserted atom must be 0.59 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsRb2SbCl6\n_chemical_formula_sum \"Cs1 Rb2 Sb1 Cl6\"\n_cell_length_a 8.36523586\n_cell_length_b 8.36523586\n_cell_length_c 8.36523586\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5000000000000003 0.49999999999999994 0.4999999999999998 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.2500000000000001 0.25 0.24999999999999992 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.774909 0.22509100000000004 0.22509099999999996 1.0000\n Cl Cl2 1.0 0.22509100000000012 0.22509100000000004 0.7749089999999998 1.0000\n Cl Cl3 1.0 0.22509099999999987 0.7749090000000001 0.7749089999999998 1.0000\n Cl Cl4 1.0 0.22509099999999987 0.7749090000000001 0.22509099999999996 1.0000\n Cl Cl5 1.0 0.7749090000000001 0.22509100000000004 0.7749089999999998 1.0000\n Cl Cl6 1.0 0.774909 0.7749090000000001 0.22509099999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsRb2SbCl6Fl\n_chemical_formula_sum \"Cs1 Rb2 Sb1 Cl6 Fl1\"\n_cell_length_a 8.36523586\n_cell_length_b 8.36523586\n_cell_length_c 8.36523586\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.5000000000000003 0.49999999999999994 0.4999999999999998 1.0000\n Rb Rb1 1.0 0.7500000000000004 0.7500000000000001 0.75 1.0000\n Rb Rb2 1.0 0.2500000000000001 0.25 0.24999999999999992 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl1 1.0 0.774909 0.22509100000000004 0.22509099999999996 1.0000\n Cl Cl2 1.0 0.22509100000000012 0.22509100000000004 0.7749089999999998 1.0000\n Cl Cl3 1.0 0.22509099999999987 0.7749090000000001 0.7749089999999998 1.0000\n Cl Cl4 1.0 0.22509099999999987 0.7749090000000001 0.22509099999999996 1.0000\n Cl Cl5 1.0 0.7749090000000001 0.22509100000000004 0.7749089999999998 1.0000\n Cl Cl6 1.0 0.774909 0.7749090000000001 0.22509099999999996 1.0000\n Fl Fl1 1.0 0.7534872600000005 0.6765127400000002 0.7534872599999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2c21e018-896b-4812-8fd0-f491da701d1f", "mp_id": "mp-760791", "action_prompt": "Insert a Ds atom in the line between atoms at indices 39 and 20, and the inserted atom must be 1.18 angstrom from atom at 39 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Cu10F34\n_chemical_formula_sum \"Li8 Cu10 F34\"\n_cell_length_a 6.453074\n_cell_length_b 9.49745902\n_cell_length_c 11.37776213\n_cell_angle_alpha 103.388009\n_cell_angle_beta 94.93763275\n_cell_angle_gamma 109.50856340999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.743636 0.76497 0.031889 1.0000\n Li Li2 1.0 0.685815 0.931463 0.356848 1.0000\n Li Li3 1.0 0.208952 0.417458 0.324667 1.0000\n Li Li4 1.0 0.07736 0.279667 0.551649 1.0000\n Li Li5 1.0 0.9226399999999999 0.7203329999999999 0.448351 1.0000\n Li Li6 1.0 0.7910480000000001 0.582542 0.675333 1.0000\n Li Li7 1.0 0.314185 0.06853700000000001 0.643152 1.0000\n Li Li8 1.0 0.25636400000000004 0.23503000000000002 0.9681110000000002 1.0000\n Cu Cu1 1.0 0.77326 0.958262 0.656164 1.0000\n Cu Cu2 1.0 0.334883 0.68563 0.620664 1.0000\n Cu Cu3 1.0 0.247526 0.549433 0.8400750000000001 1.0000\n Cu Cu4 1.0 0.191175 0.71484 0.19426600000000002 1.0000\n Cu Cu5 1.0 0.27920400000000023 0.8739220000000001 0.9853110000000002 1.0000\n Cu Cu6 1.0 0.720796 0.126078 0.014689000000000002 1.0000\n Cu Cu7 1.0 0.808825 0.28516 0.805734 1.0000\n Cu Cu8 1.0 0.752474 0.450567 0.159925 1.0000\n Cu Cu9 1.0 0.665117 0.31437 0.379336 1.0000\n Cu Cu10 1.0 0.22674 0.041738 0.343836 1.0000\n F F1 1.0 0.9307280000000001 0.0008270000000000072 0.280344 1.0000\n F F2 1.0 0.7917080000000001 0.869637 0.49016400000000004 1.0000\n F F3 1.0 0.659752 0.744793 0.678349 1.0000\n F F4 1.0 0.545725 0.5940280000000001 0.8963920000000001 1.0000\n F F5 1.0 0.598768 0.917172 0.034228 1.0000\n F F6 1.0 0.490828 0.754048 0.23926100000000003 1.0000\n F F7 1.0 0.35534200000000005 0.603628 0.45714600000000005 1.0000\n F F8 1.0 0.26809 0.484814 0.65715 1.0000\n F F9 1.0 0.020587 0.167396 0.055026 1.0000\n F F10 1.0 0.44349199999999994 0.9028569999999999 0.610255 1.0000\n F F11 1.0 0.216277 0.660825 0.008458 1.0000\n F F12 1.0 0.13214699999999993 0.338938 0.8593409999999999 1.0000\n F F13 1.0 0.3098180000000002 0.7501450000000002 0.801191 1.0000\n F F14 1.0 0.07816300000000001 0.504883 0.213703 1.0000\n F F15 1.0 0.25862999999999997 0.9288149999999998 0.178071 1.0000\n F F16 1.0 0.966969 0.33402 0.415586 1.0000\n F F17 1.0 0.15808099999999992 0.83681 0.370787 1.0000\n F F18 1.0 0.841919 0.16318999999999997 0.629213 1.0000\n F F19 1.0 0.03303100000000002 0.66598 0.584414 1.0000\n F F20 1.0 0.74137 0.07118499999999998 0.8219290000000001 1.0000\n F F21 1.0 0.921837 0.495117 0.786297 1.0000\n F F22 1.0 0.690182 0.249855 0.19880900000000004 1.0000\n F F23 1.0 0.867853 0.661062 0.140659 1.0000\n F F24 1.0 0.7837230000000001 0.339175 0.991542 1.0000\n F F25 1.0 0.556508 0.09714300000000003 0.389745 1.0000\n F F26 1.0 0.979413 0.832604 0.9449740000000001 1.0000\n F F27 1.0 0.73191 0.515186 0.34285 1.0000\n F F28 1.0 0.644658 0.396372 0.542854 1.0000\n F F29 1.0 0.509172 0.24595199999999998 0.760739 1.0000\n F F30 1.0 0.40123200000000003 0.08282800000000003 0.9657720000000001 1.0000\n F F31 1.0 0.454275 0.405972 0.103608 1.0000\n F F32 1.0 0.34024800000000005 0.255207 0.321651 1.0000\n F F33 1.0 0.208292 0.130363 0.509836 1.0000\n F F34 1.0 0.06927199999999992 0.9991729999999999 0.719656 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Cu10F34Ds\n_chemical_formula_sum \"Li8 Cu10 F34 Ds1\"\n_cell_length_a 6.453074\n_cell_length_b 9.49745902\n_cell_length_c 11.37776213\n_cell_angle_alpha 103.388009\n_cell_angle_beta 94.93763275\n_cell_angle_gamma 109.50856340999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.743636 0.76497 0.031889 1.0000\n Li Li2 1.0 0.685815 0.931463 0.356848 1.0000\n Li Li3 1.0 0.208952 0.417458 0.324667 1.0000\n Li Li4 1.0 0.07736 0.279667 0.551649 1.0000\n Li Li5 1.0 0.9226399999999999 0.7203329999999999 0.448351 1.0000\n Li Li6 1.0 0.7910480000000001 0.582542 0.675333 1.0000\n Li Li7 1.0 0.314185 0.06853700000000001 0.643152 1.0000\n Li Li8 1.0 0.25636400000000004 0.23503000000000002 0.9681110000000002 1.0000\n Cu Cu1 1.0 0.77326 0.958262 0.656164 1.0000\n Cu Cu2 1.0 0.334883 0.68563 0.620664 1.0000\n Cu Cu3 1.0 0.247526 0.549433 0.8400750000000001 1.0000\n Cu Cu4 1.0 0.191175 0.71484 0.19426600000000002 1.0000\n Cu Cu5 1.0 0.27920400000000023 0.8739220000000001 0.9853110000000002 1.0000\n Cu Cu6 1.0 0.720796 0.126078 0.014689000000000002 1.0000\n Cu Cu7 1.0 0.808825 0.28516 0.805734 1.0000\n Cu Cu8 1.0 0.752474 0.450567 0.159925 1.0000\n Cu Cu9 1.0 0.665117 0.31437 0.379336 1.0000\n Cu Cu10 1.0 0.22674 0.041738 0.343836 1.0000\n F F1 1.0 0.9307280000000001 0.0008270000000000072 0.280344 1.0000\n F F2 1.0 0.7917080000000001 0.869637 0.49016400000000004 1.0000\n F F3 1.0 0.659752 0.744793 0.678349 1.0000\n F F4 1.0 0.545725 0.5940280000000001 0.8963920000000001 1.0000\n F F5 1.0 0.598768 0.917172 0.034228 1.0000\n F F6 1.0 0.490828 0.754048 0.23926100000000003 1.0000\n F F7 1.0 0.35534200000000005 0.603628 0.45714600000000005 1.0000\n F F8 1.0 0.26809 0.484814 0.65715 1.0000\n F F9 1.0 0.020587 0.167396 0.055026 1.0000\n F F10 1.0 0.44349199999999994 0.9028569999999999 0.610255 1.0000\n F F11 1.0 0.216277 0.660825 0.008458 1.0000\n F F12 1.0 0.13214699999999993 0.338938 0.8593409999999999 1.0000\n F F13 1.0 0.3098180000000002 0.7501450000000002 0.801191 1.0000\n F F14 1.0 0.07816300000000001 0.504883 0.213703 1.0000\n F F15 1.0 0.25862999999999997 0.9288149999999998 0.178071 1.0000\n F F16 1.0 0.966969 0.33402 0.415586 1.0000\n F F17 1.0 0.15808099999999992 0.83681 0.370787 1.0000\n F F18 1.0 0.841919 0.16318999999999997 0.629213 1.0000\n F F19 1.0 0.03303100000000002 0.66598 0.584414 1.0000\n F F20 1.0 0.74137 0.07118499999999998 0.8219290000000001 1.0000\n F F21 1.0 0.921837 0.495117 0.786297 1.0000\n F F22 1.0 0.690182 0.249855 0.19880900000000004 1.0000\n F F23 1.0 0.867853 0.661062 0.140659 1.0000\n F F24 1.0 0.7837230000000001 0.339175 0.991542 1.0000\n F F25 1.0 0.556508 0.09714300000000003 0.389745 1.0000\n F F26 1.0 0.979413 0.832604 0.9449740000000001 1.0000\n F F27 1.0 0.73191 0.515186 0.34285 1.0000\n F F28 1.0 0.644658 0.396372 0.542854 1.0000\n F F29 1.0 0.509172 0.24595199999999998 0.760739 1.0000\n F F30 1.0 0.40123200000000003 0.08282800000000003 0.9657720000000001 1.0000\n F F31 1.0 0.454275 0.405972 0.103608 1.0000\n F F32 1.0 0.34024800000000005 0.255207 0.321651 1.0000\n F F33 1.0 0.208292 0.130363 0.509836 1.0000\n F F34 1.0 0.06927199999999992 0.9991729999999999 0.719656 1.0000\n Ds Ds1 1.0 0.6845524499999999 0.34141853 0.2875239 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a0fcb775-f94a-47fc-8241-c93c3b634388", "mp_id": "mp-1236434", "action_prompt": "Insert a Sc atom in the line between atoms at indices 8 and 10, and the inserted atom must be 3.64 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4LiMn2Cu3S4O4Sc\n_chemical_formula_sum \"Sr4 Li1 Mn2 Cu3 S4 O4 Sc1\"\n_cell_length_a 5.91148118\n_cell_length_b 5.90005843\n_cell_length_c 9.35569443\n_cell_angle_alpha 91.18388019999999\n_cell_angle_beta 71.59014073\n_cell_angle_gamma 93.83719223\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.45529300000000006 0.965575 0.167885 1.0000\n Sr Sr2 1.0 0.877047 0.534023 0.167629 1.0000\n Sr Sr3 1.0 0.08947699999999978 0.52036 0.7894040000000003 1.0000\n Sr Sr4 1.0 0.6208339999999997 0.979663 0.7900200000000002 1.0000\n Li Li1 1.0 0.12026899999999997 0.24997 0.26042 1.0000\n Mn Mn1 1.0 0.501056 0.484979 0.969158 1.0000\n Mn Mn2 1.0 0.03006100000000003 0.015005 0.968861 1.0000\n Cu Cu1 1.0 0.5024749999999998 0.24936 0.497768 1.0000\n Cu Cu2 1.0 0.5020179999999999 0.749422 0.49720400000000003 1.0000\n Cu Cu3 1.0 0.984081 0.251618 0.525885 1.0000\n S S1 1.0 0.175278 0.014825 0.666857 1.0000\n S S2 1.0 0.6574479999999997 0.486414 0.6673130000000004 1.0000\n S S3 1.0 0.32558699999999985 0.495309 0.371169 1.0000\n S S4 1.0 0.803987 0.00357 0.369848 1.0000\n O O1 1.0 0.21994999999999998 0.249909 0.060146000000000005 1.0000\n O O2 1.0 0.753841 0.750067 0.992291 1.0000\n O O3 1.0 0.7579829999999996 0.250011 0.9840450000000001 1.0000\n O O4 1.0 0.25872999999999996 0.7499189999999999 0.982668 1.0000\n Sc Sc1 1.0 0.24977471999999995 0.182313116 0.628176116 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1a1166f9-84b4-4680-8c28-7872d42ab2de", "mp_id": "mp-766011", "action_prompt": "Insert a Ce atom in the line between atoms at indices 0 and 2, and the inserted atom must be 1.62 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10Ce\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10 Ce1\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n Ce Ce1 1.0 0.70085461498 0.51535373004 0.6523417560999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "038e8d11-69cf-467f-9c2f-aadb4712176c", "mp_id": "mp-1193261", "action_prompt": "Insert a Ge atom in the line between atoms at indices 26 and 10, and the inserted atom must be 0.64 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4H4C4N8O8Ge\n_chemical_formula_sum \"Cs4 H4 C4 N8 O8 Ge1\"\n_cell_length_a 4.875682\n_cell_length_b 13.717342\n_cell_length_c 7.961561659999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.09784046\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.25489700000000004 0.654941 0.5786770000000003 1.0000\n Cs Cs2 1.0 0.745103 0.154941 0.9213230000000003 1.0000\n Cs Cs3 1.0 0.745103 0.345059 0.421323 1.0000\n Cs Cs4 1.0 0.254897 0.845059 0.078677 1.0000\n H H1 1.0 0.05404500000000007 0.43297299999999983 0.8911020000000003 1.0000\n H H2 1.0 0.9459549999999999 0.932973 0.6088980000000004 1.0000\n H H3 1.0 0.9459549999999999 0.567027 0.10889800000000004 1.0000\n H H4 1.0 0.05404500000000004 0.067027 0.39110200000000017 1.0000\n C C1 1.0 0.248763 0.391664 0.9086630000000003 1.0000\n C C2 1.0 0.7512370000000002 0.891664 0.5913370000000003 1.0000\n C C3 1.0 0.751237 0.608336 0.09133700000000004 1.0000\n C C4 1.0 0.24876300000000007 0.108336 0.40866300000000017 1.0000\n N N1 1.0 0.344331 0.34779999999999994 0.056034 1.0000\n N N2 1.0 0.655669 0.8478 0.4439660000000002 1.0000\n N N3 1.0 0.6556690000000001 0.6522 0.9439660000000003 1.0000\n N N4 1.0 0.34433100000000005 0.15219999999999995 0.5560340000000004 1.0000\n N N5 1.0 0.409524 0.38163899999999984 0.783785 1.0000\n N N6 1.0 0.590476 0.8816389999999996 0.716215 1.0000\n N N7 1.0 0.590476 0.6183609999999999 0.21621500000000007 1.0000\n N N8 1.0 0.409524 0.118361 0.283785 1.0000\n O O1 1.0 0.317406 0.4238409999999999 0.6437840000000004 1.0000\n O O2 1.0 0.682594 0.9238409999999997 0.8562160000000003 1.0000\n O O3 1.0 0.682594 0.576159 0.356216 1.0000\n O O4 1.0 0.317406 0.076159 0.143784 1.0000\n O O5 1.0 0.18993600000000002 0.35658999999999996 0.17431800000000006 1.0000\n O O6 1.0 0.810064 0.85659 0.3256820000000002 1.0000\n O O7 1.0 0.810064 0.64341 0.825682 1.0000\n O O8 1.0 0.18993599999999997 0.14341 0.674318 1.0000\n Ge Ge1 1.0 0.803651857 0.639586934 0.745638395 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef7d2f65-8feb-4968-8cb3-07c08e312492", "mp_id": "mp-600154", "action_prompt": "Insert a Nh atom in the line between atoms at indices 6 and 50, and the inserted atom must be 1.80 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Cu2H16C8O24\n_chemical_formula_sum \"K4 Cu2 H16 C8 O24\"\n_cell_length_a 14.876185\n_cell_length_b 3.89234\n_cell_length_c 11.41313892\n_cell_angle_alpha 73.48774049999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.368782 0.2666609999999999 0.51324 1.0000\n K K2 1.0 0.6312179999999997 0.7333389999999997 0.4867600000000001 1.0000\n K K3 1.0 0.131218 0.266661 0.013240000000000002 1.0000\n K K4 1.0 0.868782 0.733339 0.98676 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n H H1 1.0 0.125395 0.02512199999999983 0.7623620000000002 1.0000\n H H2 1.0 0.3111169999999999 0.876405 0.021714000000000004 1.0000\n H H3 1.0 0.72827 0.014925999999999955 0.701948 1.0000\n H H4 1.0 0.22827 0.985074 0.798052 1.0000\n H H5 1.0 0.7717299999999997 0.014925999999999955 0.20194800000000004 1.0000\n H H6 1.0 0.188883 0.8764049999999999 0.521714 1.0000\n H H7 1.0 0.688883 0.12359499999999997 0.978286 1.0000\n H H8 1.0 0.7142729999999997 0.32566499999999987 0.845788 1.0000\n H H9 1.0 0.625395 0.9748779999999998 0.7376380000000001 1.0000\n H H10 1.0 0.27173 0.9850740000000001 0.298052 1.0000\n H H11 1.0 0.21427299999999996 0.674335 0.654212 1.0000\n H H12 1.0 0.874605 0.974878 0.23763800000000004 1.0000\n H H13 1.0 0.811117 0.12359499999999997 0.47828600000000004 1.0000\n H H14 1.0 0.374605 0.025122 0.262362 1.0000\n H H15 1.0 0.785727 0.32566500000000004 0.345788 1.0000\n H H16 1.0 0.285727 0.674335 0.15421200000000002 1.0000\n C C1 1.0 0.598113 0.704401 0.174078 1.0000\n C C2 1.0 0.974778 0.4410619999999999 0.7447490000000002 1.0000\n C C3 1.0 0.474778 0.5589379999999998 0.7552510000000001 1.0000\n C C4 1.0 0.098113 0.295599 0.325922 1.0000\n C C5 1.0 0.401887 0.29559899999999983 0.8259220000000002 1.0000\n C C6 1.0 0.025222 0.5589379999999998 0.255251 1.0000\n C C7 1.0 0.525222 0.44106199999999995 0.24474900000000002 1.0000\n C C8 1.0 0.901887 0.7044009999999998 0.6740780000000001 1.0000\n O O1 1.0 0.528858 0.67614 0.824391 1.0000\n O O2 1.0 0.154698 0.170043 0.268938 1.0000\n O O3 1.0 0.845302 0.8299569999999998 0.7310620000000002 1.0000\n O O4 1.0 0.906468 0.778803 0.556127 1.0000\n O O5 1.0 0.978541 0.35627799999999993 0.8581590000000001 1.0000\n O O6 1.0 0.329574 0.8563160000000001 0.310226 1.0000\n O O7 1.0 0.76302 0.270905 0.429694 1.0000\n O O8 1.0 0.478541 0.643722 0.641841 1.0000\n O O9 1.0 0.8295739999999998 0.14368399999999998 0.189774 1.0000\n O O10 1.0 0.471142 0.3238599999999999 0.17560900000000002 1.0000\n O O11 1.0 0.670426 0.14368399999999998 0.689774 1.0000\n O O12 1.0 0.021459 0.643722 0.14184100000000002 1.0000\n O O13 1.0 0.2369799999999999 0.7290949999999999 0.5703060000000001 1.0000\n O O14 1.0 0.1704259999999999 0.856316 0.810226 1.0000\n O O15 1.0 0.26302 0.7290949999999999 0.070306 1.0000\n O O16 1.0 0.093532 0.22119699999999995 0.4438730000000001 1.0000\n O O17 1.0 0.345302 0.17004300000000003 0.768938 1.0000\n O O18 1.0 0.7369799999999996 0.2709049999999999 0.9296940000000001 1.0000\n O O19 1.0 0.028858 0.3238599999999999 0.675609 1.0000\n O O20 1.0 0.593532 0.778803 0.05612700000000002 1.0000\n O O21 1.0 0.6546979999999998 0.829957 0.231062 1.0000\n O O22 1.0 0.971142 0.6761399999999999 0.324391 1.0000\n O O23 1.0 0.521459 0.35627800000000004 0.358159 1.0000\n O O24 1.0 0.406468 0.22119699999999995 0.9438730000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Cu2H16C8O24Nh\n_chemical_formula_sum \"K4 Cu2 H16 C8 O24 Nh1\"\n_cell_length_a 14.876185\n_cell_length_b 3.89234\n_cell_length_c 11.41313892\n_cell_angle_alpha 73.48774049999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.368782 0.2666609999999999 0.51324 1.0000\n K K2 1.0 0.6312179999999997 0.7333389999999997 0.4867600000000001 1.0000\n K K3 1.0 0.131218 0.266661 0.013240000000000002 1.0000\n K K4 1.0 0.868782 0.733339 0.98676 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Cu Cu2 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n H H1 1.0 0.125395 0.02512199999999983 0.7623620000000002 1.0000\n H H2 1.0 0.3111169999999999 0.876405 0.021714000000000004 1.0000\n H H3 1.0 0.72827 0.014925999999999955 0.701948 1.0000\n H H4 1.0 0.22827 0.985074 0.798052 1.0000\n H H5 1.0 0.7717299999999997 0.014925999999999955 0.20194800000000004 1.0000\n H H6 1.0 0.188883 0.8764049999999999 0.521714 1.0000\n H H7 1.0 0.688883 0.12359499999999997 0.978286 1.0000\n H H8 1.0 0.7142729999999997 0.32566499999999987 0.845788 1.0000\n H H9 1.0 0.625395 0.9748779999999998 0.7376380000000001 1.0000\n H H10 1.0 0.27173 0.9850740000000001 0.298052 1.0000\n H H11 1.0 0.21427299999999996 0.674335 0.654212 1.0000\n H H12 1.0 0.874605 0.974878 0.23763800000000004 1.0000\n H H13 1.0 0.811117 0.12359499999999997 0.47828600000000004 1.0000\n H H14 1.0 0.374605 0.025122 0.262362 1.0000\n H H15 1.0 0.785727 0.32566500000000004 0.345788 1.0000\n H H16 1.0 0.285727 0.674335 0.15421200000000002 1.0000\n C C1 1.0 0.598113 0.704401 0.174078 1.0000\n C C2 1.0 0.974778 0.4410619999999999 0.7447490000000002 1.0000\n C C3 1.0 0.474778 0.5589379999999998 0.7552510000000001 1.0000\n C C4 1.0 0.098113 0.295599 0.325922 1.0000\n C C5 1.0 0.401887 0.29559899999999983 0.8259220000000002 1.0000\n C C6 1.0 0.025222 0.5589379999999998 0.255251 1.0000\n C C7 1.0 0.525222 0.44106199999999995 0.24474900000000002 1.0000\n C C8 1.0 0.901887 0.7044009999999998 0.6740780000000001 1.0000\n O O1 1.0 0.528858 0.67614 0.824391 1.0000\n O O2 1.0 0.154698 0.170043 0.268938 1.0000\n O O3 1.0 0.845302 0.8299569999999998 0.7310620000000002 1.0000\n O O4 1.0 0.906468 0.778803 0.556127 1.0000\n O O5 1.0 0.978541 0.35627799999999993 0.8581590000000001 1.0000\n O O6 1.0 0.329574 0.8563160000000001 0.310226 1.0000\n O O7 1.0 0.76302 0.270905 0.429694 1.0000\n O O8 1.0 0.478541 0.643722 0.641841 1.0000\n O O9 1.0 0.8295739999999998 0.14368399999999998 0.189774 1.0000\n O O10 1.0 0.471142 0.3238599999999999 0.17560900000000002 1.0000\n O O11 1.0 0.670426 0.14368399999999998 0.689774 1.0000\n O O12 1.0 0.021459 0.643722 0.14184100000000002 1.0000\n O O13 1.0 0.2369799999999999 0.7290949999999999 0.5703060000000001 1.0000\n O O14 1.0 0.1704259999999999 0.856316 0.810226 1.0000\n O O15 1.0 0.26302 0.7290949999999999 0.070306 1.0000\n O O16 1.0 0.093532 0.22119699999999995 0.4438730000000001 1.0000\n O O17 1.0 0.345302 0.17004300000000003 0.768938 1.0000\n O O18 1.0 0.7369799999999996 0.2709049999999999 0.9296940000000001 1.0000\n O O19 1.0 0.028858 0.3238599999999999 0.675609 1.0000\n O O20 1.0 0.593532 0.778803 0.05612700000000002 1.0000\n O O21 1.0 0.6546979999999998 0.829957 0.231062 1.0000\n O O22 1.0 0.971142 0.6761399999999999 0.324391 1.0000\n O O23 1.0 0.521459 0.35627800000000004 0.358159 1.0000\n O O24 1.0 0.406468 0.22119699999999995 0.9438730000000001 1.0000\n Nh Nh1 1.0 0.22172814599999996 0.1716019699999999 0.6656654000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "868a2541-0ed0-4608-bd2a-deaadc0ef89f", "mp_id": "mp-1173945", "action_prompt": "Insert a Kr atom in the line between atoms at indices 0 and 15, and the inserted atom must be 1.71 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn4O10\n_chemical_formula_sum \"Li6 Mn4 O10\"\n_cell_length_a 2.88677384\n_cell_length_b 9.87527634\n_cell_length_c 6.744225100000001\n_cell_angle_alpha 103.09512629\n_cell_angle_beta 77.64228958\n_cell_angle_gamma 90.00187715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10014299999999998 0.700027 0.80005 1.0000\n Li Li2 1.0 0.5998400000000002 0.199976 0.799966 1.0000\n Li Li3 1.0 0.29380399999999995 0.102187 0.412114 1.0000\n Li Li4 1.0 0.905929 0.297833 0.187778 1.0000\n Li Li5 1.0 0.693544 0.909221 0.612525 1.0000\n Li Li6 1.0 0.506114 0.4907750000000001 0.9874540000000002 1.0000\n Mn Mn1 1.0 0.19040300000000002 0.392441 0.618935 1.0000\n Mn Mn2 1.0 0.798999 0.5968790000000002 0.40270500000000004 1.0000\n Mn Mn3 1.0 0.009351999999999954 0.007605000000000004 0.98114 1.0000\n Mn Mn4 1.0 0.401476 0.80307 0.197317 1.0000\n O O1 1.0 0.454703 0.13480300000000003 0.090377 1.0000\n O O2 1.0 0.74507 0.265201 0.509572 1.0000\n O O3 1.0 0.061143000000000024 0.354471 0.877338 1.0000\n O O4 1.0 0.13855500000000004 0.045502 0.722593 1.0000\n O O5 1.0 0.86288 0.9426600000000002 0.27448 1.0000\n O O6 1.0 0.3374460000000002 0.45735 0.3255529999999999 1.0000\n O O7 1.0 0.252116 0.731903 0.496855 1.0000\n O O8 1.0 0.9486 0.6681 0.10324000000000001 1.0000\n O O9 1.0 0.6512140000000001 0.529662 0.697478 1.0000\n O O10 1.0 0.548668 0.870333 0.90253 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn4O10Kr\n_chemical_formula_sum \"Li6 Mn4 O10 Kr1\"\n_cell_length_a 2.88677384\n_cell_length_b 9.87527634\n_cell_length_c 6.744225100000001\n_cell_angle_alpha 103.09512629\n_cell_angle_beta 77.64228958\n_cell_angle_gamma 90.00187715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.10014299999999998 0.700027 0.80005 1.0000\n Li Li2 1.0 0.5998400000000002 0.199976 0.799966 1.0000\n Li Li3 1.0 0.29380399999999995 0.102187 0.412114 1.0000\n Li Li4 1.0 0.905929 0.297833 0.187778 1.0000\n Li Li5 1.0 0.693544 0.909221 0.612525 1.0000\n Li Li6 1.0 0.506114 0.4907750000000001 0.9874540000000002 1.0000\n Mn Mn1 1.0 0.19040300000000002 0.392441 0.618935 1.0000\n Mn Mn2 1.0 0.798999 0.5968790000000002 0.40270500000000004 1.0000\n Mn Mn3 1.0 0.009351999999999954 0.007605000000000004 0.98114 1.0000\n Mn Mn4 1.0 0.401476 0.80307 0.197317 1.0000\n O O1 1.0 0.454703 0.13480300000000003 0.090377 1.0000\n O O2 1.0 0.74507 0.265201 0.509572 1.0000\n O O3 1.0 0.061143000000000024 0.354471 0.877338 1.0000\n O O4 1.0 0.13855500000000004 0.045502 0.722593 1.0000\n O O5 1.0 0.86288 0.9426600000000002 0.27448 1.0000\n O O6 1.0 0.3374460000000002 0.45735 0.3255529999999999 1.0000\n O O7 1.0 0.252116 0.731903 0.496855 1.0000\n O O8 1.0 0.9486 0.6681 0.10324000000000001 1.0000\n O O9 1.0 0.6512140000000001 0.529662 0.697478 1.0000\n O O10 1.0 0.548668 0.870333 0.90253 1.0000\n Kr Kr1 1.0 0.21737068200000004 0.580144562 0.565648482 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a32416cc-1af9-4f56-91e0-7280f53a2ee4", "mp_id": "mp-1110982", "action_prompt": "Insert a Cf atom in the line between atoms at indices 2 and 0, and the inserted atom must be 1.22 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2NaCeF6\n_chemical_formula_sum \"Cs2 Na1 Ce1 F6\"\n_cell_length_a 6.63440109\n_cell_length_b 6.63440109\n_cell_length_c 6.63440109\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na1 1.0 0.5000000000000002 0.49999999999999994 0.49999999999999994 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7542640000000002 0.24573600000000007 0.24573600000000007 1.0000\n F F2 1.0 0.24573600000000004 0.24573599999999998 0.7542640000000002 1.0000\n F F3 1.0 0.2457359999999999 0.754264 0.7542640000000002 1.0000\n F F4 1.0 0.24573600000000004 0.754264 0.24573600000000007 1.0000\n F F5 1.0 0.7542640000000002 0.24573599999999998 0.7542640000000002 1.0000\n F F6 1.0 0.7542640000000002 0.754264 0.24573600000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2NaCeF6Cf\n_chemical_formula_sum \"Cs2 Na1 Ce1 F6 Cf1\"\n_cell_length_a 6.63440109\n_cell_length_b 6.63440109\n_cell_length_c 6.63440109\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.2500000000000001 0.25 0.25 1.0000\n Na Na1 1.0 0.5000000000000002 0.49999999999999994 0.49999999999999994 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.7542640000000002 0.24573600000000007 0.24573600000000007 1.0000\n F F2 1.0 0.24573600000000004 0.24573599999999998 0.7542640000000002 1.0000\n F F3 1.0 0.2457359999999999 0.754264 0.7542640000000002 1.0000\n F F4 1.0 0.24573600000000004 0.754264 0.24573600000000007 1.0000\n F F5 1.0 0.7542640000000002 0.24573599999999998 0.7542640000000002 1.0000\n F F6 1.0 0.7542640000000002 0.754264 0.24573600000000007 1.0000\n Cf Cf1 1.0 0.5752500000000002 0.5752499999999999 0.5752499999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c68bb2e1-364b-4044-95b6-9d62c04e7374", "mp_id": "mp-1034441", "action_prompt": "Insert a Pb atom in the line between atoms at indices 15 and 4, and the inserted atom must be 3.21 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrSnO16\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrSnO16Pb\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16 Pb1\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n Pb Pb1 1.0 0.29899999999999993 0.15037470656000002 0.29899999999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a707d4c1-4a66-4edf-ad71-1439c29a8054", "mp_id": "mp-18288", "action_prompt": "Insert a Os atom in the line between atoms at indices 4 and 11, and the inserted atom must be 2.51 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Sn8O16\n_chemical_formula_sum \"Ti4 Sn8 O16\"\n_cell_length_a 8.53328795\n_cell_length_b 8.53328795\n_cell_length_c 5.93015972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.0 0.7500000000000001 1.0000\n Ti Ti3 1.0 0.0 0.4999999999999999 0.7500000000000001 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25 1.0000\n Sn Sn1 1.0 0.35253059000000003 0.33723711 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.64746941 0.66276289 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.66276289 0.35253059000000003 0.0 1.0000\n Sn Sn4 1.0 0.33723711 0.64746941 0.0 1.0000\n Sn Sn5 1.0 0.83723711 0.85253059 0.0 1.0000\n Sn Sn6 1.0 0.85253059 0.16276289 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.14746941 0.83723711 0.49999999999999994 1.0000\n Sn Sn8 1.0 0.16276289 0.14746941 0.0 1.0000\n O O1 1.0 0.402301 0.8802295 0.49999999999999994 1.0000\n O O2 1.0 0.597699 0.1197705 0.49999999999999994 1.0000\n O O3 1.0 0.1197705 0.402301 0.0 1.0000\n O O4 1.0 0.8802295 0.597699 0.0 1.0000\n O O5 1.0 0.3802295 0.902301 0.0 1.0000\n O O6 1.0 0.902301 0.6197705 0.49999999999999994 1.0000\n O O7 1.0 0.097699 0.3802295 0.49999999999999994 1.0000\n O O8 1.0 0.6197705 0.097699 0.0 1.0000\n O O9 1.0 0.16357186 0.66357186 0.7500000000000001 1.0000\n O O10 1.0 0.66357186 0.83642814 0.25 1.0000\n O O11 1.0 0.33642814 0.16357186 0.25 1.0000\n O O12 1.0 0.83642814 0.33642814 0.7500000000000001 1.0000\n O O13 1.0 0.16357186 0.66357186 0.25 1.0000\n O O14 1.0 0.66357186 0.83642814 0.7500000000000001 1.0000\n O O15 1.0 0.33642814 0.16357186 0.7500000000000001 1.0000\n O O16 1.0 0.83642814 0.33642814 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Sn8O16Os\n_chemical_formula_sum \"Ti4 Sn8 O16 Os1\"\n_cell_length_a 8.53328795\n_cell_length_b 8.53328795\n_cell_length_c 5.93015972\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.25 1.0000\n Ti Ti2 1.0 0.4999999999999999 0.0 0.7500000000000001 1.0000\n Ti Ti3 1.0 0.0 0.4999999999999999 0.7500000000000001 1.0000\n Ti Ti4 1.0 0.4999999999999999 0.0 0.25 1.0000\n Sn Sn1 1.0 0.35253059000000003 0.33723711 0.49999999999999994 1.0000\n Sn Sn2 1.0 0.64746941 0.66276289 0.49999999999999994 1.0000\n Sn Sn3 1.0 0.66276289 0.35253059000000003 0.0 1.0000\n Sn Sn4 1.0 0.33723711 0.64746941 0.0 1.0000\n Sn Sn5 1.0 0.83723711 0.85253059 0.0 1.0000\n Sn Sn6 1.0 0.85253059 0.16276289 0.49999999999999994 1.0000\n Sn Sn7 1.0 0.14746941 0.83723711 0.49999999999999994 1.0000\n Sn Sn8 1.0 0.16276289 0.14746941 0.0 1.0000\n O O1 1.0 0.402301 0.8802295 0.49999999999999994 1.0000\n O O2 1.0 0.597699 0.1197705 0.49999999999999994 1.0000\n O O3 1.0 0.1197705 0.402301 0.0 1.0000\n O O4 1.0 0.8802295 0.597699 0.0 1.0000\n O O5 1.0 0.3802295 0.902301 0.0 1.0000\n O O6 1.0 0.902301 0.6197705 0.49999999999999994 1.0000\n O O7 1.0 0.097699 0.3802295 0.49999999999999994 1.0000\n O O8 1.0 0.6197705 0.097699 0.0 1.0000\n O O9 1.0 0.16357186 0.66357186 0.7500000000000001 1.0000\n O O10 1.0 0.66357186 0.83642814 0.25 1.0000\n O O11 1.0 0.33642814 0.16357186 0.25 1.0000\n O O12 1.0 0.83642814 0.33642814 0.7500000000000001 1.0000\n O O13 1.0 0.16357186 0.66357186 0.25 1.0000\n O O14 1.0 0.66357186 0.83642814 0.7500000000000001 1.0000\n O O15 1.0 0.33642814 0.16357186 0.7500000000000001 1.0000\n O O16 1.0 0.83642814 0.33642814 0.25 1.0000\n Os Os1 1.0 0.22538623100000002 0.210092751 0.16499999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "90725df4-5da9-496b-9e78-690fd071621e", "mp_id": "mp-1520090", "action_prompt": "Insert a No atom in the line between atoms at indices 5 and 15, and the inserted atom must be 2.36 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiLaFe4O12\n_chemical_formula_sum \"Li1 La1 Fe4 O12\"\n_cell_length_a 5.25865836\n_cell_length_b 5.25865836\n_cell_length_c 7.74007929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18608768000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008160600000000035 0.9991839400000001 0.0 1.0000\n La La1 1.0 0.51215441 0.48784559000000005 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.50201675 0.0015864899999999999 0.23228926 1.0000\n Fe Fe2 1.0 0.50201675 0.0015864899999999999 0.76771074 1.0000\n Fe Fe3 1.0 0.99841351 0.49798324999999993 0.76771074 1.0000\n Fe Fe4 1.0 0.99841351 0.49798324999999993 0.23228926 1.0000\n O O1 1.0 0.28909686 0.29248252 0.24950037 1.0000\n O O2 1.0 0.70751748 0.71090314 0.24950037 1.0000\n O O3 1.0 0.70751748 0.71090314 0.75049963 1.0000\n O O4 1.0 0.28909686 0.29248252 0.75049963 1.0000\n O O5 1.0 0.20160412999999996 0.79839587 0.18299542 1.0000\n O O6 1.0 0.77942324 0.22057676000000004 0.30460463 1.0000\n O O7 1.0 0.77942324 0.22057676000000004 0.69539537 1.0000\n O O8 1.0 0.20160412999999996 0.79839587 0.81700458 1.0000\n O O9 1.0 0.6098928 0.06014938 0.0 1.0000\n O O10 1.0 0.45847853999999993 0.97323635 0.49999999999999994 1.0000\n O O11 1.0 0.9398506199999999 0.39010720000000004 0.0 1.0000\n O O12 1.0 0.02676365 0.54152146 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiLaFe4O12No\n_chemical_formula_sum \"Li1 La1 Fe4 O12 No1\"\n_cell_length_a 5.25865836\n_cell_length_b 5.25865836\n_cell_length_c 7.74007929\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18608768000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0008160600000000035 0.9991839400000001 0.0 1.0000\n La La1 1.0 0.51215441 0.48784559000000005 0.49999999999999994 1.0000\n Fe Fe1 1.0 0.50201675 0.0015864899999999999 0.23228926 1.0000\n Fe Fe2 1.0 0.50201675 0.0015864899999999999 0.76771074 1.0000\n Fe Fe3 1.0 0.99841351 0.49798324999999993 0.76771074 1.0000\n Fe Fe4 1.0 0.99841351 0.49798324999999993 0.23228926 1.0000\n O O1 1.0 0.28909686 0.29248252 0.24950037 1.0000\n O O2 1.0 0.70751748 0.71090314 0.24950037 1.0000\n O O3 1.0 0.70751748 0.71090314 0.75049963 1.0000\n O O4 1.0 0.28909686 0.29248252 0.75049963 1.0000\n O O5 1.0 0.20160412999999996 0.79839587 0.18299542 1.0000\n O O6 1.0 0.77942324 0.22057676000000004 0.30460463 1.0000\n O O7 1.0 0.77942324 0.22057676000000004 0.69539537 1.0000\n O O8 1.0 0.20160412999999996 0.79839587 0.81700458 1.0000\n O O9 1.0 0.6098928 0.06014938 0.0 1.0000\n O O10 1.0 0.45847853999999993 0.97323635 0.49999999999999994 1.0000\n O O11 1.0 0.9398506199999999 0.39010720000000004 0.0 1.0000\n O O12 1.0 0.02676365 0.54152146 0.49999999999999994 1.0000\n No No1 1.0 0.7057687562599999 0.7555704302 0.37738848107999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89403538-4b8e-48b1-b154-2145693ba258", "mp_id": "mp-1100809", "action_prompt": "Insert a Rf atom in the line between atoms at indices 1 and 3, and the inserted atom must be 11.57 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr3Cu6Cl18\n_chemical_formula_sum \"Zr3 Cu6 Cl18\"\n_cell_length_a 11.35578116\n_cell_length_b 10.99052115\n_cell_length_c 6.05785421\n_cell_angle_alpha 90.19196004\n_cell_angle_beta 90.67373892\n_cell_angle_gamma 120.31682264999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33567882 0.66727892 0.02299448 1.0000\n Zr Zr2 1.0 0.99847776 0.0009294600000000009 0.49227512 1.0000\n Zr Zr3 1.0 0.66226527 0.32890653 0.9886507 1.0000\n Cu Cu1 1.0 0.40018292000000005 0.7973078 0.58385892 1.0000\n Cu Cu2 1.0 0.08523337 0.18754826 0.89958967 1.0000\n Cu Cu3 1.0 0.24994084 0.4956702 0.42697926 1.0000\n Cu Cu4 1.0 0.75970577 0.51586998 0.58272756 1.0000\n Cu Cu5 1.0 0.9054463500000001 0.81299903 0.09348088 1.0000\n Cu Cu6 1.0 0.7592443000000001 0.24970058000000003 0.57459397 1.0000\n Cl Cl1 1.0 0.10923887999999997 0.90215952 0.26309019 1.0000\n Cl Cl2 1.0 0.22506802999999997 0.76654088 0.7813984 1.0000\n Cl Cl3 1.0 0.12481109000000006 0.56874036 0.25013405 1.0000\n Cl Cl4 1.0 0.10687687999999997 0.22381350999999997 0.27256076 1.0000\n Cl Cl5 1.0 0.21762209000000005 0.4398132 0.78747168 1.0000\n Cl Cl6 1.0 0.447945 0.88568921 0.24670945 1.0000\n Cl Cl7 1.0 0.20240128 0.09919829 0.74071152 1.0000\n Cl Cl8 1.0 0.44109047 0.55698195 0.25088702 1.0000\n Cl Cl9 1.0 0.53945105 0.75478455 0.7832842100000001 1.0000\n Cl Cl10 1.0 0.4774397399999999 0.23663467 0.23169022 1.0000\n Cl Cl11 1.0 0.56251405 0.4381737 0.75250388 1.0000\n Cl Cl12 1.0 0.7882423300000001 0.8999745600000001 0.25755186 1.0000\n Cl Cl13 1.0 0.56306637 0.11658162 0.74779596 1.0000\n Cl Cl14 1.0 0.78528388 0.56089489 0.21736442 1.0000\n Cl Cl15 1.0 0.8864084 0.77962298 0.72171129 1.0000\n Cl Cl16 1.0 0.89326694 0.45045673 0.76591983 1.0000\n Cl Cl17 1.0 0.7858799 0.23527171 0.2147276 1.0000\n Cl Cl18 1.0 0.88351523 0.1047569 0.72393911 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr3Cu6Cl18Rf\n_chemical_formula_sum \"Zr3 Cu6 Cl18 Rf1\"\n_cell_length_a 11.35578116\n_cell_length_b 10.99052115\n_cell_length_c 6.05785421\n_cell_angle_alpha 90.19196004\n_cell_angle_beta 90.67373892\n_cell_angle_gamma 120.31682264999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33567882 0.66727892 0.02299448 1.0000\n Zr Zr2 1.0 0.99847776 0.0009294600000000009 0.49227512 1.0000\n Zr Zr3 1.0 0.66226527 0.32890653 0.9886507 1.0000\n Cu Cu1 1.0 0.40018292000000005 0.7973078 0.58385892 1.0000\n Cu Cu2 1.0 0.08523337 0.18754826 0.89958967 1.0000\n Cu Cu3 1.0 0.24994084 0.4956702 0.42697926 1.0000\n Cu Cu4 1.0 0.75970577 0.51586998 0.58272756 1.0000\n Cu Cu5 1.0 0.9054463500000001 0.81299903 0.09348088 1.0000\n Cu Cu6 1.0 0.7592443000000001 0.24970058000000003 0.57459397 1.0000\n Cl Cl1 1.0 0.10923887999999997 0.90215952 0.26309019 1.0000\n Cl Cl2 1.0 0.22506802999999997 0.76654088 0.7813984 1.0000\n Cl Cl3 1.0 0.12481109000000006 0.56874036 0.25013405 1.0000\n Cl Cl4 1.0 0.10687687999999997 0.22381350999999997 0.27256076 1.0000\n Cl Cl5 1.0 0.21762209000000005 0.4398132 0.78747168 1.0000\n Cl Cl6 1.0 0.447945 0.88568921 0.24670945 1.0000\n Cl Cl7 1.0 0.20240128 0.09919829 0.74071152 1.0000\n Cl Cl8 1.0 0.44109047 0.55698195 0.25088702 1.0000\n Cl Cl9 1.0 0.53945105 0.75478455 0.7832842100000001 1.0000\n Cl Cl10 1.0 0.4774397399999999 0.23663467 0.23169022 1.0000\n Cl Cl11 1.0 0.56251405 0.4381737 0.75250388 1.0000\n Cl Cl12 1.0 0.7882423300000001 0.8999745600000001 0.25755186 1.0000\n Cl Cl13 1.0 0.56306637 0.11658162 0.74779596 1.0000\n Cl Cl14 1.0 0.78528388 0.56089489 0.21736442 1.0000\n Cl Cl15 1.0 0.8864084 0.77962298 0.72171129 1.0000\n Cl Cl16 1.0 0.89326694 0.45045673 0.76591983 1.0000\n Cl Cl17 1.0 0.7858799 0.23527171 0.2147276 1.0000\n Cl Cl18 1.0 0.88351523 0.1047569 0.72393911 1.0000\n Rf Rf1 1.0 0.48693567179999997 0.6818329407 0.5705792689999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c88c33f8-e343-4f35-8e2d-0d2c838b1ec0", "mp_id": "mp-1030723", "action_prompt": "Insert a Fr atom in the line between atoms at indices 4 and 10, and the inserted atom must be 0.97 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te2Mo3WSe2S4\n_chemical_formula_sum \"Te2 Mo3 W1 Se2 S4\"\n_cell_length_a 3.3072276\n_cell_length_b 3.3072276\n_cell_length_c 37.574663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083830000000002 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606696 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09390500000000003 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469667 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.6575580000000001 1.0000\n W W1 1.0 0.666667 0.333333 0.281803 1.0000\n Se Se1 1.0 0.666667 0.333333 0.049263 1.0000\n Se Se2 1.0 0.666667 0.333333 0.138579 1.0000\n S S1 1.0 0.333333 0.666667 0.322618 1.0000\n S S2 1.0 0.666667 0.333333 0.4289490000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.510353 1.0000\n S S4 1.0 0.333333 0.666667 0.240974 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te2Mo3WSe2S4Fr\n_chemical_formula_sum \"Te2 Mo3 W1 Se2 S4 Fr1\"\n_cell_length_a 3.3072276\n_cell_length_b 3.3072276\n_cell_length_c 37.574663\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.333333 0.666667 0.7083830000000002 1.0000\n Te Te2 1.0 0.333333 0.666667 0.606696 1.0000\n Mo Mo1 1.0 0.333333 0.666667 0.09390500000000003 1.0000\n Mo Mo2 1.0 0.333333 0.666667 0.469667 1.0000\n Mo Mo3 1.0 0.666667 0.333333 0.6575580000000001 1.0000\n W W1 1.0 0.666667 0.333333 0.281803 1.0000\n Se Se1 1.0 0.666667 0.333333 0.049263 1.0000\n Se Se2 1.0 0.666667 0.333333 0.138579 1.0000\n S S1 1.0 0.333333 0.666667 0.322618 1.0000\n S S2 1.0 0.666667 0.333333 0.4289490000000001 1.0000\n S S3 1.0 0.666667 0.333333 0.510353 1.0000\n S S4 1.0 0.333333 0.666667 0.240974 1.0000\n Fr Fr1 1.0 0.666667 0.333333 0.6317971250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "07a4da1b-52f2-4400-8a4d-a20894e27c84", "mp_id": "mp-1195679", "action_prompt": "Insert a Ge atom in the line between atoms at indices 36 and 18, and the inserted atom must be 1.18 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30\n_chemical_formula_sum \"Cs4 Th2 Si12 O30\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30Ge\n_chemical_formula_sum \"Cs4 Th2 Si12 O30 Ge1\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n Ge Ge1 1.0 0.83294583352 0.60921167766 0.5408696407800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f1604121-fe57-40a5-9dbe-1618d3aafb6b", "mp_id": "mp-3855", "action_prompt": "Insert a Pa atom in the line between atoms at indices 3 and 11, and the inserted atom must be 3.63 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Be4F16\n_chemical_formula_sum \"Na8 Be4 F16\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Be4F16Pa\n_chemical_formula_sum \"Na8 Be4 F16 Pa1\"\n_cell_length_a 7.91401356\n_cell_length_b 5.50453165\n_cell_length_c 8.73089148\n_cell_angle_alpha 61.61105424\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.34293929 0.4141794599999999 0.3726246100000002 1.0000\n Na Na2 1.0 0.8429392900000003 0.5858205399999998 0.12737539 1.0000\n Na Na3 1.0 0.65706071 0.5858205399999998 0.62737539 1.0000\n Na Na4 1.0 0.15706071 0.4141794599999997 0.8726246100000004 1.0000\n Na Na5 1.0 0.48629465000000016 0.14675853999999983 0.1332440400000001 1.0000\n Na Na6 1.0 0.9862946500000004 0.8532414599999998 0.36675596 1.0000\n Na Na7 1.0 0.51370535 0.8532414599999995 0.8667559600000003 1.0000\n Na Na8 1.0 0.013705350000000005 0.14675854 0.63324404 1.0000\n Be Be1 1.0 0.30456932000000014 0.7544366 0.53744023 1.0000\n Be Be2 1.0 0.6954306800000003 0.2455634 0.46255977 1.0000\n Be Be3 1.0 0.19543068000000002 0.7544366 0.037440230000000005 1.0000\n Be Be4 1.0 0.8045693200000004 0.24556340000000007 0.96255977 1.0000\n F F1 1.0 0.8183720600000003 0.4866167299999997 0.43241362 1.0000\n F F2 1.0 0.3183720600000002 0.51338327 0.06758638 1.0000\n F F3 1.0 0.18162794 0.51338327 0.56758638 1.0000\n F F4 1.0 0.6816279400000004 0.4866167299999997 0.9324136200000004 1.0000\n F F5 1.0 0.93564965 0.21197319 0.10317673 1.0000\n F F6 1.0 0.56435035 0.21197319 0.60317673 1.0000\n F F7 1.0 0.43564965000000017 0.78802681 0.39682327 1.0000\n F F8 1.0 0.06435035 0.7880268099999996 0.8968232700000001 1.0000\n F F9 1.0 0.8942867600000003 0.32631410999999966 0.7890516100000003 1.0000\n F F10 1.0 0.39428676 0.6736858899999999 0.71094839 1.0000\n F F11 1.0 0.10571324 0.6736858899999997 0.21094839 1.0000\n F F12 1.0 0.6057132400000004 0.32631411 0.28905161 1.0000\n F F13 1.0 0.69491318 0.9807200699999998 0.022172930000000004 1.0000\n F F14 1.0 0.19491318000000007 0.019279929999999848 0.4778270700000002 1.0000\n F F15 1.0 0.3050868200000001 0.01927993000000009 0.97782707 1.0000\n F F16 1.0 0.80508682 0.9807200699999998 0.5221729300000002 1.0000\n Pa Pa1 1.0 0.6090217197800002 0.29648545012 0.9353993516800002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "76b3cba7-3066-4c12-8bb7-0c13cac65a4a", "mp_id": "mp-1224658", "action_prompt": "Insert a Mg atom in the line between atoms at indices 26 and 24, and the inserted atom must be 3.28 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho4Fe34C2\n_chemical_formula_sum \"Ho4 Fe34 C2\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho4Fe34C2Mg\n_chemical_formula_sum \"Ho4 Fe34 C2 Mg1\"\n_cell_length_a 8.249865\n_cell_length_b 8.5140411\n_cell_length_c 8.53877109\n_cell_angle_alpha 119.90410991000002\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.75 0.331108 0.662218 1.0000\n Ho Ho2 1.0 0.25 0.66681 0.333621 1.0000\n Ho Ho3 1.0 0.75 0.0030779999999999987 0.006214 1.0000\n Ho Ho4 1.0 0.25 0.999534 0.999061 1.0000\n Fe Fe1 1.0 0.75 0.9498480000000001 0.6204880000000002 1.0000\n Fe Fe2 1.0 0.75 0.6717979999999998 0.050681 1.0000\n Fe Fe3 1.0 0.75 0.371539 0.329137 1.0000\n Fe Fe4 1.0 0.75 0.6706 0.620437 1.0000\n Fe Fe5 1.0 0.75 0.378925 0.050751 1.0000\n Fe Fe6 1.0 0.75 0.957608 0.329127 1.0000\n Fe Fe7 1.0 0.25 0.04048999999999999 0.368985 1.0000\n Fe Fe8 1.0 0.25 0.3278299999999999 0.9591800000000001 1.0000\n Fe Fe9 1.0 0.25 0.6296749999999998 0.671569 1.0000\n Fe Fe10 1.0 0.25 0.328496 0.368982 1.0000\n Fe Fe11 1.0 0.25 0.631343 0.959168 1.0000\n Fe Fe12 1.0 0.25 0.04188300000000004 0.671569 1.0000\n Fe Fe13 1.0 0.393201 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe14 1.0 0.6053950000000003 0.6668810000000001 0.333735 1.0000\n Fe Fe15 1.0 0.894605 0.6668810000000001 0.333735 1.0000\n Fe Fe16 1.0 0.10679900000000002 0.33289100000000005 0.6657950000000001 1.0000\n Fe Fe17 1.0 0.518761 0.66623 0.832749 1.0000\n Fe Fe18 1.0 0.5182120000000003 0.16602499999999998 0.332041 1.0000\n Fe Fe19 1.0 0.518743 0.16651300000000002 0.832752 1.0000\n Fe Fe20 1.0 0.481247 0.334443 0.168224 1.0000\n Fe Fe21 1.0 0.480196 0.832187 0.664379 1.0000\n Fe Fe22 1.0 0.481251 0.833775 0.16821 1.0000\n Fe Fe23 1.0 0.018753 0.334443 0.168224 1.0000\n Fe Fe24 1.0 0.019804 0.832187 0.664379 1.0000\n Fe Fe25 1.0 0.018749 0.833775 0.16821 1.0000\n Fe Fe26 1.0 0.981239 0.66623 0.832749 1.0000\n Fe Fe27 1.0 0.9817880000000001 0.16602499999999998 0.332041 1.0000\n Fe Fe28 1.0 0.981257 0.16651300000000002 0.832752 1.0000\n Fe Fe29 1.0 0.49805200000000005 0.997957 0.498336 1.0000\n Fe Fe30 1.0 0.496367 0.501657 0.0033 1.0000\n Fe Fe31 1.0 0.49805999999999995 0.500384 0.498344 1.0000\n Fe Fe32 1.0 0.001948 0.997957 0.498336 1.0000\n Fe Fe33 1.0 0.003633 0.501657 0.0033 1.0000\n Fe Fe34 1.0 0.0019399999999999999 0.500384 0.498344 1.0000\n C C1 1.0 0.75 0.16524700000000006 0.8345140000000001 1.0000\n C C2 1.0 0.75 0.669301 0.834565 1.0000\n Mg Mg1 1.0 0.284544168 0.621143544 0.45400928 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d5604324-808f-4867-a715-a22875638b33", "mp_id": "mp-765689", "action_prompt": "Insert a Cf atom in the line between atoms at indices 8 and 11, and the inserted atom must be 3.16 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co6O4F12\n_chemical_formula_sum \"Li8 Co6 O4 F12\"\n_cell_length_a 5.26384155\n_cell_length_b 5.94325295\n_cell_length_c 10.44901011\n_cell_angle_alpha 89.02161268999998\n_cell_angle_beta 80.05865371\n_cell_angle_gamma 72.16652366999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9800509999999998 0.0018000000000000017 0.493774 1.0000\n Li Li2 1.0 0.9795379999999999 0.0018220000000000035 0.993775 1.0000\n Li Li3 1.0 0.020474000000000027 0.7481779999999999 0.256234 1.0000\n Li Li4 1.0 0.019926999999999993 0.748205 0.756251 1.0000\n Li Li5 1.0 0.0010280000000000055 0.23578699999999997 0.241718 1.0000\n Li Li6 1.0 0.0012799999999999815 0.23623500000000003 0.741298 1.0000\n Li Li7 1.0 0.998990999999999 0.514232 0.008274 1.0000\n Li Li8 1.0 0.9987230000000001 0.513789 0.508712 1.0000\n Co Co1 1.0 0.500004 0.874988 0.125017 1.0000\n Co Co2 1.0 0.49388000000000004 0.109193 0.873479 1.0000\n Co Co3 1.0 0.5060830000000001 0.640815 0.376539 1.0000\n Co Co4 1.0 0.500014 0.8750149999999999 0.624984 1.0000\n Co Co5 1.0 0.495215 0.108395 0.373036 1.0000\n Co Co6 1.0 0.5047860000000002 0.6415639999999999 0.8769429999999999 1.0000\n O O1 1.0 0.271534 0.931973 0.300957 1.0000\n O O2 1.0 0.27162900000000006 0.932314 0.801255 1.0000\n O O3 1.0 0.728343 0.8177209999999999 0.44877599999999995 1.0000\n O O4 1.0 0.7285239999999997 0.818001 0.949008 1.0000\n F F1 1.0 0.20858399999999996 0.184125 0.0558 1.0000\n F F2 1.0 0.208882 0.18316099999999996 0.55597 1.0000\n F F3 1.0 0.7914349999999999 0.5659099999999999 0.194194 1.0000\n F F4 1.0 0.7910920000000001 0.5668509999999999 0.694046 1.0000\n F F5 1.0 0.766825 0.04653 0.190461 1.0000\n F F6 1.0 0.7669769999999999 0.045555 0.690785 1.0000\n F F7 1.0 0.23321099999999997 0.703464 0.059512 1.0000\n F F8 1.0 0.2330599999999998 0.704404 0.559228 1.0000\n F F9 1.0 0.750243 0.306381 0.417878 1.0000\n F F10 1.0 0.748278 0.30692699999999995 0.917208 1.0000\n F F11 1.0 0.251675 0.443039 0.33278 1.0000\n F F12 1.0 0.24971399999999996 0.443624 0.83211 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co6O4F12Cf\n_chemical_formula_sum \"Li8 Co6 O4 F12 Cf1\"\n_cell_length_a 5.26384155\n_cell_length_b 5.94325295\n_cell_length_c 10.44901011\n_cell_angle_alpha 89.02161268999998\n_cell_angle_beta 80.05865371\n_cell_angle_gamma 72.16652366999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9800509999999998 0.0018000000000000017 0.493774 1.0000\n Li Li2 1.0 0.9795379999999999 0.0018220000000000035 0.993775 1.0000\n Li Li3 1.0 0.020474000000000027 0.7481779999999999 0.256234 1.0000\n Li Li4 1.0 0.019926999999999993 0.748205 0.756251 1.0000\n Li Li5 1.0 0.0010280000000000055 0.23578699999999997 0.241718 1.0000\n Li Li6 1.0 0.0012799999999999815 0.23623500000000003 0.741298 1.0000\n Li Li7 1.0 0.998990999999999 0.514232 0.008274 1.0000\n Li Li8 1.0 0.9987230000000001 0.513789 0.508712 1.0000\n Co Co1 1.0 0.500004 0.874988 0.125017 1.0000\n Co Co2 1.0 0.49388000000000004 0.109193 0.873479 1.0000\n Co Co3 1.0 0.5060830000000001 0.640815 0.376539 1.0000\n Co Co4 1.0 0.500014 0.8750149999999999 0.624984 1.0000\n Co Co5 1.0 0.495215 0.108395 0.373036 1.0000\n Co Co6 1.0 0.5047860000000002 0.6415639999999999 0.8769429999999999 1.0000\n O O1 1.0 0.271534 0.931973 0.300957 1.0000\n O O2 1.0 0.27162900000000006 0.932314 0.801255 1.0000\n O O3 1.0 0.728343 0.8177209999999999 0.44877599999999995 1.0000\n O O4 1.0 0.7285239999999997 0.818001 0.949008 1.0000\n F F1 1.0 0.20858399999999996 0.184125 0.0558 1.0000\n F F2 1.0 0.208882 0.18316099999999996 0.55597 1.0000\n F F3 1.0 0.7914349999999999 0.5659099999999999 0.194194 1.0000\n F F4 1.0 0.7910920000000001 0.5668509999999999 0.694046 1.0000\n F F5 1.0 0.766825 0.04653 0.190461 1.0000\n F F6 1.0 0.7669769999999999 0.045555 0.690785 1.0000\n F F7 1.0 0.23321099999999997 0.703464 0.059512 1.0000\n F F8 1.0 0.2330599999999998 0.704404 0.559228 1.0000\n F F9 1.0 0.750243 0.306381 0.417878 1.0000\n F F10 1.0 0.748278 0.30692699999999995 0.917208 1.0000\n F F11 1.0 0.251675 0.443039 0.33278 1.0000\n F F12 1.0 0.24971399999999996 0.443624 0.83211 1.0000\n Cf Cf1 1.0 0.5000100399999999 0.875004308 0.4269970679999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "17e9637d-4070-4ad0-bcda-43929c5f57ab", "mp_id": "mp-628715", "action_prompt": "Insert a K atom in the line between atoms at indices 16 and 12, and the inserted atom must be 3.89 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Eu4P4Se16\n_chemical_formula_sum \"K4 Eu4 P4 Se16\"\n_cell_length_a 6.82166288\n_cell_length_b 6.9404548\n_cell_length_c 17.42114529\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02879364 0.24999999999999992 0.71431294 1.0000\n K K2 1.0 0.47120636000000016 0.24999999999999992 0.21431294 1.0000\n K K3 1.0 0.52879364 0.7499999999999998 0.78568706 1.0000\n K K4 1.0 0.97120636 0.7499999999999998 0.28568706 1.0000\n Eu Eu1 1.0 0.29065157 0.24999999999999992 0.47546252999999994 1.0000\n Eu Eu2 1.0 0.70934843 0.7499999999999998 0.52453747 1.0000\n Eu Eu3 1.0 0.7906515700000003 0.7499999999999998 0.02453747 1.0000\n Eu Eu4 1.0 0.20934843000000003 0.24999999999999992 0.9754625299999999 1.0000\n P P1 1.0 0.22005648000000008 0.7499999999999998 0.5943064299999999 1.0000\n P P2 1.0 0.27994352 0.7499999999999998 0.09430643 1.0000\n P P3 1.0 0.7799435200000002 0.24999999999999992 0.40569356999999984 1.0000\n P P4 1.0 0.72005648 0.24999999999999992 0.90569357 1.0000\n Se Se1 1.0 0.46383335000000014 0.24999999999999992 0.8297588 1.0000\n Se Se2 1.0 0.53616665 0.7499999999999998 0.1702412 1.0000\n Se Se3 1.0 0.40655092 0.49698307 0.6173022799999999 1.0000\n Se Se4 1.0 0.9065509200000001 0.5030169299999999 0.88269772 1.0000\n Se Se5 1.0 0.9638333500000004 0.7499999999999998 0.6702412 1.0000\n Se Se6 1.0 0.59344908 0.5030169299999999 0.38269771999999996 1.0000\n Se Se7 1.0 0.09344908000000002 0.00301693 0.11730228 1.0000\n Se Se8 1.0 0.03616665 0.24999999999999992 0.3297588 1.0000\n Se Se9 1.0 0.40655092 0.00301693 0.6173022799999999 1.0000\n Se Se10 1.0 0.9065509200000001 0.9969830699999997 0.88269772 1.0000\n Se Se11 1.0 0.35699928 0.7499999999999998 0.9712868899999999 1.0000\n Se Se12 1.0 0.14300072 0.7499999999999998 0.47128688999999996 1.0000\n Se Se13 1.0 0.6430007200000003 0.24999999999999992 0.028713109999999997 1.0000\n Se Se14 1.0 0.59344908 0.9969830699999997 0.38269771999999996 1.0000\n Se Se15 1.0 0.8569992800000004 0.24999999999999992 0.52871311 1.0000\n Se Se16 1.0 0.09344908000000002 0.49698307 0.11730228 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Eu4P4Se16K\n_chemical_formula_sum \"K5 Eu4 P4 Se16\"\n_cell_length_a 6.82166288\n_cell_length_b 6.9404548\n_cell_length_c 17.42114529\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.02879364 0.24999999999999992 0.71431294 1.0000\n K K2 1.0 0.47120636000000016 0.24999999999999992 0.21431294 1.0000\n K K3 1.0 0.52879364 0.7499999999999998 0.78568706 1.0000\n K K4 1.0 0.97120636 0.7499999999999998 0.28568706 1.0000\n Eu Eu1 1.0 0.29065157 0.24999999999999992 0.47546252999999994 1.0000\n Eu Eu2 1.0 0.70934843 0.7499999999999998 0.52453747 1.0000\n Eu Eu3 1.0 0.7906515700000003 0.7499999999999998 0.02453747 1.0000\n Eu Eu4 1.0 0.20934843000000003 0.24999999999999992 0.9754625299999999 1.0000\n P P1 1.0 0.22005648000000008 0.7499999999999998 0.5943064299999999 1.0000\n P P2 1.0 0.27994352 0.7499999999999998 0.09430643 1.0000\n P P3 1.0 0.7799435200000002 0.24999999999999992 0.40569356999999984 1.0000\n P P4 1.0 0.72005648 0.24999999999999992 0.90569357 1.0000\n Se Se1 1.0 0.46383335000000014 0.24999999999999992 0.8297588 1.0000\n Se Se2 1.0 0.53616665 0.7499999999999998 0.1702412 1.0000\n Se Se3 1.0 0.40655092 0.49698307 0.6173022799999999 1.0000\n Se Se4 1.0 0.9065509200000001 0.5030169299999999 0.88269772 1.0000\n Se Se5 1.0 0.9638333500000004 0.7499999999999998 0.6702412 1.0000\n Se Se6 1.0 0.59344908 0.5030169299999999 0.38269771999999996 1.0000\n Se Se7 1.0 0.09344908000000002 0.00301693 0.11730228 1.0000\n Se Se8 1.0 0.03616665 0.24999999999999992 0.3297588 1.0000\n Se Se9 1.0 0.40655092 0.00301693 0.6173022799999999 1.0000\n Se Se10 1.0 0.9065509200000001 0.9969830699999997 0.88269772 1.0000\n Se Se11 1.0 0.35699928 0.7499999999999998 0.9712868899999999 1.0000\n Se Se12 1.0 0.14300072 0.7499999999999998 0.47128688999999996 1.0000\n Se Se13 1.0 0.6430007200000003 0.24999999999999992 0.028713109999999997 1.0000\n Se Se14 1.0 0.59344908 0.9969830699999997 0.38269771999999996 1.0000\n Se Se15 1.0 0.8569992800000004 0.24999999999999992 0.52871311 1.0000\n Se Se16 1.0 0.09344908000000002 0.49698307 0.11730228 1.0000\n K K5 1.0 0.6168333500000003 0.4029999999999999 0.7809464144 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b3b3704-25a2-4e41-9377-ec2a0c95ed99", "mp_id": "mp-510604", "action_prompt": "Insert a No atom in the line between atoms at indices 32 and 1, and the inserted atom must be 3.64 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn32O48\n_chemical_formula_sum \"Mn32 O48\"\n_cell_length_a 9.41886143\n_cell_length_b 9.42071325\n_cell_length_c 9.41927971\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.0 0.0 0.0 1.0000\n Mn Mn5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn7 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn9 1.0 0.50089599 0.75084194 0.28508742 1.0000\n Mn Mn10 1.0 0.49910401000000004 0.25084193999999993 0.21491258 1.0000\n Mn Mn11 1.0 0.99910401 0.24915806 0.78508742 1.0000\n Mn Mn12 1.0 0.0008959900000000002 0.74915806 0.71491258 1.0000\n Mn Mn13 1.0 0.49910401000000004 0.24915806 0.71491258 1.0000\n Mn Mn14 1.0 0.50089599 0.74915806 0.78508742 1.0000\n Mn Mn15 1.0 0.0008959900000000002 0.75084194 0.21491258 1.0000\n Mn Mn16 1.0 0.99910401 0.25084193999999993 0.28508742 1.0000\n Mn Mn17 1.0 0.25029962 0.78500933 0.99962592 1.0000\n Mn Mn18 1.0 0.74970038 0.28500933 0.50037408 1.0000\n Mn Mn19 1.0 0.24970038000000003 0.21499067 0.49962592 1.0000\n Mn Mn20 1.0 0.75029962 0.71499067 0.00037408 1.0000\n Mn Mn21 1.0 0.74970038 0.21499067 0.00037408 1.0000\n Mn Mn22 1.0 0.25029962 0.71499067 0.49962592 1.0000\n Mn Mn23 1.0 0.75029962 0.78500933 0.50037408 1.0000\n Mn Mn24 1.0 0.24970038000000003 0.28500933 0.99962592 1.0000\n Mn Mn25 1.0 0.21497103000000004 0.50129659 0.24944082999999997 1.0000\n Mn Mn26 1.0 0.78502897 0.00129659 0.25055917 1.0000\n Mn Mn27 1.0 0.28502897 0.49870341 0.74944083 1.0000\n Mn Mn28 1.0 0.71497103 0.99870341 0.75055917 1.0000\n Mn Mn29 1.0 0.78502897 0.49870341 0.75055917 1.0000\n Mn Mn30 1.0 0.21497103000000004 0.99870341 0.74944083 1.0000\n Mn Mn31 1.0 0.71497103 0.50129659 0.25055917 1.0000\n Mn Mn32 1.0 0.28502897 0.00129659 0.24944082999999997 1.0000\n O O1 1.0 0.14485181 0.9173414699999999 0.12818543 1.0000\n O O2 1.0 0.8551481900000001 0.41734147 0.37181457 1.0000\n O O3 1.0 0.35514819 0.08265853 0.62818543 1.0000\n O O4 1.0 0.64485181 0.58265853 0.87181457 1.0000\n O O5 1.0 0.8551481900000001 0.08265853 0.87181457 1.0000\n O O6 1.0 0.14485181 0.58265853 0.62818543 1.0000\n O O7 1.0 0.64485181 0.9173414699999999 0.37181457 1.0000\n O O8 1.0 0.35514819 0.41734147 0.12818543 1.0000\n O O9 1.0 0.08380086 0.62943572 0.3549228 1.0000\n O O10 1.0 0.9161991400000001 0.12943572 0.1450772 1.0000\n O O11 1.0 0.41619914 0.37056428 0.8549228 1.0000\n O O12 1.0 0.58380086 0.8705642800000001 0.6450772 1.0000\n O O13 1.0 0.9161991400000001 0.37056428 0.6450772 1.0000\n O O14 1.0 0.08380086 0.8705642800000001 0.8549228 1.0000\n O O15 1.0 0.58380086 0.62943572 0.1450772 1.0000\n O O16 1.0 0.41619914 0.12943572 0.3549228 1.0000\n O O17 1.0 0.37245075 0.85623972 0.41716562 1.0000\n O O18 1.0 0.62754925 0.35623972 0.08283438 1.0000\n O O19 1.0 0.12754925 0.14376028 0.91716562 1.0000\n O O20 1.0 0.8724507500000002 0.64376028 0.58283438 1.0000\n O O21 1.0 0.62754925 0.14376028 0.58283438 1.0000\n O O22 1.0 0.37245075 0.64376028 0.91716562 1.0000\n O O23 1.0 0.8724507500000002 0.85623972 0.08283438 1.0000\n O O24 1.0 0.12754925 0.35623972 0.41716562 1.0000\n O O25 1.0 0.35556778 0.5839831 0.37125191 1.0000\n O O26 1.0 0.64443222 0.0839831 0.12874809 1.0000\n O O27 1.0 0.14443222 0.4160169 0.87125191 1.0000\n O O28 1.0 0.8555677799999999 0.9160168999999999 0.62874809 1.0000\n O O29 1.0 0.64443222 0.4160169 0.62874809 1.0000\n O O30 1.0 0.35556778 0.9160168999999999 0.87125191 1.0000\n O O31 1.0 0.8555677799999999 0.5839831 0.12874809 1.0000\n O O32 1.0 0.14443222 0.0839831 0.37125191 1.0000\n O O33 1.0 0.41743742000000006 0.87268046 0.14439922 1.0000\n O O34 1.0 0.58256258 0.37268046 0.35560078 1.0000\n O O35 1.0 0.08256258 0.12731954 0.64439922 1.0000\n O O36 1.0 0.91743742 0.62731954 0.85560078 1.0000\n O O37 1.0 0.58256258 0.12731954 0.85560078 1.0000\n O O38 1.0 0.41743742000000006 0.62731954 0.64439922 1.0000\n O O39 1.0 0.91743742 0.87268046 0.35560078 1.0000\n O O40 1.0 0.08256258 0.37268046 0.14439922 1.0000\n O O41 1.0 0.12959273 0.64547458 0.08361763 1.0000\n O O42 1.0 0.87040727 0.14547458 0.41638237 1.0000\n O O43 1.0 0.37040727 0.35452542 0.58361763 1.0000\n O O44 1.0 0.62959273 0.85452542 0.91638237 1.0000\n O O45 1.0 0.87040727 0.35452542 0.91638237 1.0000\n O O46 1.0 0.12959273 0.85452542 0.58361763 1.0000\n O O47 1.0 0.62959273 0.64547458 0.41638237 1.0000\n O O48 1.0 0.37040727 0.14547458 0.08361763 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn32O48No\n_chemical_formula_sum \"Mn32 O48 No1\"\n_cell_length_a 9.41886143\n_cell_length_b 9.42071325\n_cell_length_c 9.41927971\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mn Mn3 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn4 1.0 0.0 0.0 0.0 1.0000\n Mn Mn5 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn7 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mn Mn8 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Mn Mn9 1.0 0.50089599 0.75084194 0.28508742 1.0000\n Mn Mn10 1.0 0.49910401000000004 0.25084193999999993 0.21491258 1.0000\n Mn Mn11 1.0 0.99910401 0.24915806 0.78508742 1.0000\n Mn Mn12 1.0 0.0008959900000000002 0.74915806 0.71491258 1.0000\n Mn Mn13 1.0 0.49910401000000004 0.24915806 0.71491258 1.0000\n Mn Mn14 1.0 0.50089599 0.74915806 0.78508742 1.0000\n Mn Mn15 1.0 0.0008959900000000002 0.75084194 0.21491258 1.0000\n Mn Mn16 1.0 0.99910401 0.25084193999999993 0.28508742 1.0000\n Mn Mn17 1.0 0.25029962 0.78500933 0.99962592 1.0000\n Mn Mn18 1.0 0.74970038 0.28500933 0.50037408 1.0000\n Mn Mn19 1.0 0.24970038000000003 0.21499067 0.49962592 1.0000\n Mn Mn20 1.0 0.75029962 0.71499067 0.00037408 1.0000\n Mn Mn21 1.0 0.74970038 0.21499067 0.00037408 1.0000\n Mn Mn22 1.0 0.25029962 0.71499067 0.49962592 1.0000\n Mn Mn23 1.0 0.75029962 0.78500933 0.50037408 1.0000\n Mn Mn24 1.0 0.24970038000000003 0.28500933 0.99962592 1.0000\n Mn Mn25 1.0 0.21497103000000004 0.50129659 0.24944082999999997 1.0000\n Mn Mn26 1.0 0.78502897 0.00129659 0.25055917 1.0000\n Mn Mn27 1.0 0.28502897 0.49870341 0.74944083 1.0000\n Mn Mn28 1.0 0.71497103 0.99870341 0.75055917 1.0000\n Mn Mn29 1.0 0.78502897 0.49870341 0.75055917 1.0000\n Mn Mn30 1.0 0.21497103000000004 0.99870341 0.74944083 1.0000\n Mn Mn31 1.0 0.71497103 0.50129659 0.25055917 1.0000\n Mn Mn32 1.0 0.28502897 0.00129659 0.24944082999999997 1.0000\n O O1 1.0 0.14485181 0.9173414699999999 0.12818543 1.0000\n O O2 1.0 0.8551481900000001 0.41734147 0.37181457 1.0000\n O O3 1.0 0.35514819 0.08265853 0.62818543 1.0000\n O O4 1.0 0.64485181 0.58265853 0.87181457 1.0000\n O O5 1.0 0.8551481900000001 0.08265853 0.87181457 1.0000\n O O6 1.0 0.14485181 0.58265853 0.62818543 1.0000\n O O7 1.0 0.64485181 0.9173414699999999 0.37181457 1.0000\n O O8 1.0 0.35514819 0.41734147 0.12818543 1.0000\n O O9 1.0 0.08380086 0.62943572 0.3549228 1.0000\n O O10 1.0 0.9161991400000001 0.12943572 0.1450772 1.0000\n O O11 1.0 0.41619914 0.37056428 0.8549228 1.0000\n O O12 1.0 0.58380086 0.8705642800000001 0.6450772 1.0000\n O O13 1.0 0.9161991400000001 0.37056428 0.6450772 1.0000\n O O14 1.0 0.08380086 0.8705642800000001 0.8549228 1.0000\n O O15 1.0 0.58380086 0.62943572 0.1450772 1.0000\n O O16 1.0 0.41619914 0.12943572 0.3549228 1.0000\n O O17 1.0 0.37245075 0.85623972 0.41716562 1.0000\n O O18 1.0 0.62754925 0.35623972 0.08283438 1.0000\n O O19 1.0 0.12754925 0.14376028 0.91716562 1.0000\n O O20 1.0 0.8724507500000002 0.64376028 0.58283438 1.0000\n O O21 1.0 0.62754925 0.14376028 0.58283438 1.0000\n O O22 1.0 0.37245075 0.64376028 0.91716562 1.0000\n O O23 1.0 0.8724507500000002 0.85623972 0.08283438 1.0000\n O O24 1.0 0.12754925 0.35623972 0.41716562 1.0000\n O O25 1.0 0.35556778 0.5839831 0.37125191 1.0000\n O O26 1.0 0.64443222 0.0839831 0.12874809 1.0000\n O O27 1.0 0.14443222 0.4160169 0.87125191 1.0000\n O O28 1.0 0.8555677799999999 0.9160168999999999 0.62874809 1.0000\n O O29 1.0 0.64443222 0.4160169 0.62874809 1.0000\n O O30 1.0 0.35556778 0.9160168999999999 0.87125191 1.0000\n O O31 1.0 0.8555677799999999 0.5839831 0.12874809 1.0000\n O O32 1.0 0.14443222 0.0839831 0.37125191 1.0000\n O O33 1.0 0.41743742000000006 0.87268046 0.14439922 1.0000\n O O34 1.0 0.58256258 0.37268046 0.35560078 1.0000\n O O35 1.0 0.08256258 0.12731954 0.64439922 1.0000\n O O36 1.0 0.91743742 0.62731954 0.85560078 1.0000\n O O37 1.0 0.58256258 0.12731954 0.85560078 1.0000\n O O38 1.0 0.41743742000000006 0.62731954 0.64439922 1.0000\n O O39 1.0 0.91743742 0.87268046 0.35560078 1.0000\n O O40 1.0 0.08256258 0.37268046 0.14439922 1.0000\n O O41 1.0 0.12959273 0.64547458 0.08361763 1.0000\n O O42 1.0 0.87040727 0.14547458 0.41638237 1.0000\n O O43 1.0 0.37040727 0.35452542 0.58361763 1.0000\n O O44 1.0 0.62959273 0.85452542 0.91638237 1.0000\n O O45 1.0 0.87040727 0.35452542 0.91638237 1.0000\n O O46 1.0 0.12959273 0.85452542 0.58361763 1.0000\n O O47 1.0 0.62959273 0.64547458 0.41638237 1.0000\n O O48 1.0 0.37040727 0.14547458 0.08361763 1.0000\n No No1 1.0 0.27519119573 0.5806771505099999 0.26464137718999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "456911eb-0c30-4785-a857-d99ee085a0c4", "mp_id": "mp-1209619", "action_prompt": "Insert a Nh atom in the line between atoms at indices 1 and 8, and the inserted atom must be 1.95 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb3BiF6\n_chemical_formula_sum \"Rb3 Bi1 F6\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb3BiF6Nh\n_chemical_formula_sum \"Rb3 Bi1 F6 Nh1\"\n_cell_length_a 9.12802713\n_cell_length_b 7.31655097\n_cell_length_c 7.31291915\n_cell_angle_alpha 75.48950384\n_cell_angle_beta 111.71785302000002\n_cell_angle_gamma 128.61156764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Rb Rb2 1.0 0.4999999999999999 0.49999999999999983 0.0 1.0000\n Rb Rb3 1.0 4.8651171115665016e-17 0.49999999999999983 0.0 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.07136700000000001 0.301339 0.774063 1.0000\n F F2 1.0 0.9286329999999999 0.698662 0.225937 1.0000\n F F3 1.0 0.782776 0.7107389999999999 0.775121 1.0000\n F F4 1.0 0.217224 0.28926099999999993 0.22487900000000008 1.0000\n F F5 1.0 0.7719569999999998 0.9951829999999999 0.06486700000000001 1.0000\n F F6 1.0 0.228043 0.004817000000000002 0.935133 1.0000\n Nh Nh1 1.0 0.6841148889999998 0.8352388909999999 0.04391495900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "363644f7-21cb-47d4-99e2-8915961b24bc", "mp_id": "mp-1176176", "action_prompt": "Insert a La atom in the line between atoms at indices 12 and 11, and the inserted atom must be 3.53 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 3.02272\n_cell_length_b 9.76787124\n_cell_length_c 9.98994925\n_cell_angle_alpha 87.31177365\n_cell_angle_beta 88.3866931\n_cell_angle_gamma 82.58774870000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.867129 0.256791 0.81138 1.0000\n Li Li2 1.0 0.13182899999999997 0.746388 0.686076 1.0000\n Li Li3 1.0 0.37899199999999994 0.251888 0.563408 1.0000\n Li Li4 1.0 0.628263 0.751638 0.44124100000000005 1.0000\n Li Li5 1.0 0.874075 0.248399 0.308415 1.0000\n Li Li6 1.0 0.118788 0.747889 0.186569 1.0000\n Li Li7 1.0 0.360415 0.254847 0.065439 1.0000\n Li Li8 1.0 0.6377629999999996 0.7417380000000002 0.937107 1.0000\n Li Li9 1.0 0.2507110000000002 0.49961200000000006 0.875003 1.0000\n Mn Mn1 1.0 0.998691 6.899999999999939e-05 0.999649 1.0000\n Mn Mn2 1.0 0.2506129999999999 0.5000090000000001 0.375016 1.0000\n Co Co1 1.0 0.49417299999999986 0.9995090000000002 0.748635 1.0000\n Co Co2 1.0 0.765957 0.49936 0.635611 1.0000\n Co Co3 1.0 0.0004229999999999932 0.001362000000000001 0.500307 1.0000\n Co Co4 1.0 0.5061779999999999 0.9991580000000001 0.251646 1.0000\n Co Co5 1.0 0.7343799999999999 0.5010520000000002 0.114306 1.0000\n O O1 1.0 0.398955 0.11831200000000001 0.901174 1.0000\n O O2 1.0 0.6952400000000001 0.6149609999999999 0.763738 1.0000\n O O3 1.0 0.9464680000000001 0.11461000000000005 0.653033 1.0000\n O O4 1.0 0.16823199999999996 0.614832 0.528309 1.0000\n O O5 1.0 0.456475 0.116086 0.403245 1.0000\n O O6 1.0 0.6647709999999998 0.6108930000000001 0.272646 1.0000\n O O7 1.0 0.960924 0.11313500000000001 0.155887 1.0000\n O O8 1.0 0.15504099999999998 0.613935 0.038334 1.0000\n O O9 1.0 0.34991900000000004 0.38585800000000003 0.711179 1.0000\n O O10 1.0 0.542446 0.886123 0.595695 1.0000\n O O11 1.0 0.8366 0.3892350000000001 0.47750099999999995 1.0000\n O O12 1.0 0.055356000000000016 0.884354 0.348053 1.0000\n O O13 1.0 0.33180299999999996 0.3852360000000002 0.222137 1.0000\n O O14 1.0 0.595054 0.883763 0.097777 1.0000\n O O15 1.0 0.803702 0.38458600000000004 0.986856 1.0000\n O O16 1.0 0.04063599999999998 0.884371 0.8446279999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16La\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 La1\"\n_cell_length_a 3.02272\n_cell_length_b 9.76787124\n_cell_length_c 9.98994925\n_cell_angle_alpha 87.31177365\n_cell_angle_beta 88.3866931\n_cell_angle_gamma 82.58774870000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.867129 0.256791 0.81138 1.0000\n Li Li2 1.0 0.13182899999999997 0.746388 0.686076 1.0000\n Li Li3 1.0 0.37899199999999994 0.251888 0.563408 1.0000\n Li Li4 1.0 0.628263 0.751638 0.44124100000000005 1.0000\n Li Li5 1.0 0.874075 0.248399 0.308415 1.0000\n Li Li6 1.0 0.118788 0.747889 0.186569 1.0000\n Li Li7 1.0 0.360415 0.254847 0.065439 1.0000\n Li Li8 1.0 0.6377629999999996 0.7417380000000002 0.937107 1.0000\n Li Li9 1.0 0.2507110000000002 0.49961200000000006 0.875003 1.0000\n Mn Mn1 1.0 0.998691 6.899999999999939e-05 0.999649 1.0000\n Mn Mn2 1.0 0.2506129999999999 0.5000090000000001 0.375016 1.0000\n Co Co1 1.0 0.49417299999999986 0.9995090000000002 0.748635 1.0000\n Co Co2 1.0 0.765957 0.49936 0.635611 1.0000\n Co Co3 1.0 0.0004229999999999932 0.001362000000000001 0.500307 1.0000\n Co Co4 1.0 0.5061779999999999 0.9991580000000001 0.251646 1.0000\n Co Co5 1.0 0.7343799999999999 0.5010520000000002 0.114306 1.0000\n O O1 1.0 0.398955 0.11831200000000001 0.901174 1.0000\n O O2 1.0 0.6952400000000001 0.6149609999999999 0.763738 1.0000\n O O3 1.0 0.9464680000000001 0.11461000000000005 0.653033 1.0000\n O O4 1.0 0.16823199999999996 0.614832 0.528309 1.0000\n O O5 1.0 0.456475 0.116086 0.403245 1.0000\n O O6 1.0 0.6647709999999998 0.6108930000000001 0.272646 1.0000\n O O7 1.0 0.960924 0.11313500000000001 0.155887 1.0000\n O O8 1.0 0.15504099999999998 0.613935 0.038334 1.0000\n O O9 1.0 0.34991900000000004 0.38585800000000003 0.711179 1.0000\n O O10 1.0 0.542446 0.886123 0.595695 1.0000\n O O11 1.0 0.8366 0.3892350000000001 0.47750099999999995 1.0000\n O O12 1.0 0.055356000000000016 0.884354 0.348053 1.0000\n O O13 1.0 0.33180299999999996 0.3852360000000002 0.222137 1.0000\n O O14 1.0 0.595054 0.883763 0.097777 1.0000\n O O15 1.0 0.803702 0.38458600000000004 0.986856 1.0000\n O O16 1.0 0.04063599999999998 0.884371 0.8446279999999999 1.0000\n La La1 1.0 0.575164632 0.850464598 0.7149538480000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b71bd36-87ed-462c-9892-c14b61961a59", "mp_id": "mp-1193514", "action_prompt": "Insert a Pr atom in the line between atoms at indices 17 and 14, and the inserted atom must be 2.85 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2V6O22\n_chemical_formula_sum \"Sr2 V6 O22\"\n_cell_length_a 11.228262\n_cell_length_b 5.289352\n_cell_length_c 9.07300453\n_cell_angle_alpha 86.99417824\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.72767 0.24972899999999998 1.0000\n Sr Sr2 1.0 0.75 0.27233 0.750271 1.0000\n V V1 1.0 0.25 0.252053 0.976283 1.0000\n V V2 1.0 0.75 0.747947 0.023717 1.0000\n V V3 1.0 0.017675 0.755718 0.9333319999999999 1.0000\n V V4 1.0 0.517675 0.244282 0.066668 1.0000\n V V5 1.0 0.982325 0.244282 0.066668 1.0000\n V V6 1.0 0.482325 0.755718 0.9333319999999999 1.0000\n O O1 1.0 0.10969000000000001 0.0050290000000000005 0.021077 1.0000\n O O2 1.0 0.60969 0.9949709999999999 0.978923 1.0000\n O O3 1.0 0.89031 0.9949709999999999 0.978923 1.0000\n O O4 1.0 0.39031 0.0050290000000000005 0.021077 1.0000\n O O5 1.0 0.109548 0.49145 0.021724 1.0000\n O O6 1.0 0.609548 0.50855 0.978276 1.0000\n O O7 1.0 0.890452 0.50855 0.978276 1.0000\n O O8 1.0 0.3904520000000001 0.49145 0.021724 1.0000\n O O9 1.0 0.9606530000000001 0.23112900000000003 0.24059899999999998 1.0000\n O O10 1.0 0.460653 0.768871 0.759401 1.0000\n O O11 1.0 0.039347 0.768871 0.759401 1.0000\n O O12 1.0 0.539347 0.23112900000000003 0.24059899999999998 1.0000\n O O13 1.0 0.25 0.27067 0.797035 1.0000\n O O14 1.0 0.75 0.72933 0.202965 1.0000\n O O15 1.0 0.078561 0.7429019999999997 0.418978 1.0000\n O O16 1.0 0.578561 0.257098 0.581022 1.0000\n O O17 1.0 0.9214389999999999 0.257098 0.581022 1.0000\n O O18 1.0 0.421439 0.7429019999999997 0.418978 1.0000\n O O19 1.0 0.25 0.791599 0.539703 1.0000\n O O20 1.0 0.75 0.20840100000000003 0.460297 1.0000\n O O21 1.0 0.25 0.231508 0.21350299999999994 1.0000\n O O22 1.0 0.75 0.7684920000000001 0.786497 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2V6O22Pr\n_chemical_formula_sum \"Sr2 V6 O22 Pr1\"\n_cell_length_a 11.228262\n_cell_length_b 5.289352\n_cell_length_c 9.07300453\n_cell_angle_alpha 86.99417824\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.25 0.72767 0.24972899999999998 1.0000\n Sr Sr2 1.0 0.75 0.27233 0.750271 1.0000\n V V1 1.0 0.25 0.252053 0.976283 1.0000\n V V2 1.0 0.75 0.747947 0.023717 1.0000\n V V3 1.0 0.017675 0.755718 0.9333319999999999 1.0000\n V V4 1.0 0.517675 0.244282 0.066668 1.0000\n V V5 1.0 0.982325 0.244282 0.066668 1.0000\n V V6 1.0 0.482325 0.755718 0.9333319999999999 1.0000\n O O1 1.0 0.10969000000000001 0.0050290000000000005 0.021077 1.0000\n O O2 1.0 0.60969 0.9949709999999999 0.978923 1.0000\n O O3 1.0 0.89031 0.9949709999999999 0.978923 1.0000\n O O4 1.0 0.39031 0.0050290000000000005 0.021077 1.0000\n O O5 1.0 0.109548 0.49145 0.021724 1.0000\n O O6 1.0 0.609548 0.50855 0.978276 1.0000\n O O7 1.0 0.890452 0.50855 0.978276 1.0000\n O O8 1.0 0.3904520000000001 0.49145 0.021724 1.0000\n O O9 1.0 0.9606530000000001 0.23112900000000003 0.24059899999999998 1.0000\n O O10 1.0 0.460653 0.768871 0.759401 1.0000\n O O11 1.0 0.039347 0.768871 0.759401 1.0000\n O O12 1.0 0.539347 0.23112900000000003 0.24059899999999998 1.0000\n O O13 1.0 0.25 0.27067 0.797035 1.0000\n O O14 1.0 0.75 0.72933 0.202965 1.0000\n O O15 1.0 0.078561 0.7429019999999997 0.418978 1.0000\n O O16 1.0 0.578561 0.257098 0.581022 1.0000\n O O17 1.0 0.9214389999999999 0.257098 0.581022 1.0000\n O O18 1.0 0.421439 0.7429019999999997 0.418978 1.0000\n O O19 1.0 0.25 0.791599 0.539703 1.0000\n O O20 1.0 0.75 0.20840100000000003 0.460297 1.0000\n O O21 1.0 0.25 0.231508 0.21350299999999994 1.0000\n O O22 1.0 0.75 0.7684920000000001 0.786497 1.0000\n Pr Pr1 1.0 0.6884464699999999 0.63090087 0.8754047500000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b84a805c-9113-471c-a982-276e2f584eb0", "mp_id": "mp-735491", "action_prompt": "Insert a Ra atom in the line between atoms at indices 7 and 30, and the inserted atom must be 8.50 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaMg2H24Cl6O12\n_chemical_formula_sum \"Ca1 Mg2 H24 Cl6 O12\"\n_cell_length_a 8.277824\n_cell_length_b 8.954916900000002\n_cell_length_c 13.061188509999997\n_cell_angle_alpha 106.75466694\n_cell_angle_beta 90.4882698\n_cell_angle_gamma 107.10080546999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8109970000000003 0.374316 0.48778599999999994 1.0000\n Mg Mg2 1.0 0.189003 0.625684 0.512214 1.0000\n H H1 1.0 0.900264 0.690535 0.975088 1.0000\n H H2 1.0 0.43281300000000017 0.62851 0.02516 1.0000\n H H3 1.0 0.642003 0.377692 0.597612 1.0000\n H H4 1.0 0.09973599999999996 0.3094649999999998 0.024912 1.0000\n H H5 1.0 0.5671870000000003 0.37148999999999993 0.9748399999999999 1.0000\n H H6 1.0 0.357997 0.622308 0.402388 1.0000\n H H7 1.0 0.189755 0.892811 0.43400299999999997 1.0000\n H H8 1.0 0.8026999999999999 0.5000819999999998 0.097123 1.0000\n H H9 1.0 0.029424 0.292984 0.981617 1.0000\n H H10 1.0 0.810245 0.107189 0.565997 1.0000\n H H11 1.0 0.19730000000000003 0.49991800000000003 0.902877 1.0000\n H H12 1.0 0.9705760000000001 0.707016 0.018383 1.0000\n H H13 1.0 0.414097 0.636283 0.792275 1.0000\n H H14 1.0 0.8358660000000004 0.879089 0.421571 1.0000\n H H15 1.0 0.23528400000000008 0.502945 0.634948 1.0000\n H H16 1.0 0.585903 0.3637169999999998 0.207725 1.0000\n H H17 1.0 0.16413400000000003 0.12091100000000009 0.578429 1.0000\n H H18 1.0 0.764716 0.497055 0.365052 1.0000\n H H19 1.0 0.532041 0.371767 0.92188 1.0000\n H H20 1.0 0.27131900000000014 0.877998 0.415642 1.0000\n H H21 1.0 0.8477270000000001 0.918624 0.37759499999999996 1.0000\n H H22 1.0 0.4679590000000001 0.6282329999999998 0.07812 1.0000\n H H23 1.0 0.7286810000000004 0.12200200000000007 0.584358 1.0000\n H H24 1.0 0.15227300000000007 0.08137599999999999 0.622405 1.0000\n Cl Cl1 1.0 0.655785 0.942084 0.98808 1.0000\n Cl Cl2 1.0 0.46833400000000003 0.761707 0.566506 1.0000\n Cl Cl3 1.0 0.9312230000000004 0.66786 0.56416 1.0000\n Cl Cl4 1.0 0.344215 0.057916 0.011919999999999998 1.0000\n Cl Cl5 1.0 0.5316660000000003 0.238293 0.433494 1.0000\n Cl Cl6 1.0 0.068777 0.33214 0.43584 1.0000\n O O1 1.0 0.6995930000000004 0.370762 0.185459 1.0000\n O O2 1.0 0.741639 0.52745 0.16043 1.0000\n O O3 1.0 0.760489 0.842493 0.8969449999999999 1.0000\n O O4 1.0 0.30040700000000015 0.629238 0.814541 1.0000\n O O5 1.0 0.258361 0.47255 0.83957 1.0000\n O O6 1.0 0.23951100000000014 0.157507 0.103055 1.0000\n O O7 1.0 0.8412109999999999 0.9927899999999996 0.7580099999999999 1.0000\n O O8 1.0 0.789742 0.23393099999999992 0.802528 1.0000\n O O9 1.0 0.89923 0.152359 0.794098 1.0000\n O O10 1.0 0.15878899999999999 0.007209999999999989 0.24198999999999998 1.0000\n O O11 1.0 0.21025799999999997 0.7660689999999999 0.19747199999999998 1.0000\n O O12 1.0 0.10077000000000007 0.847641 0.20590199999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaMg2H24Cl6O12Ra\n_chemical_formula_sum \"Ca1 Mg2 H24 Cl6 O12 Ra1\"\n_cell_length_a 8.277824\n_cell_length_b 8.954916900000002\n_cell_length_c 13.061188509999997\n_cell_angle_alpha 106.75466694\n_cell_angle_beta 90.4882698\n_cell_angle_gamma 107.10080546999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.8109970000000003 0.374316 0.48778599999999994 1.0000\n Mg Mg2 1.0 0.189003 0.625684 0.512214 1.0000\n H H1 1.0 0.900264 0.690535 0.975088 1.0000\n H H2 1.0 0.43281300000000017 0.62851 0.02516 1.0000\n H H3 1.0 0.642003 0.377692 0.597612 1.0000\n H H4 1.0 0.09973599999999996 0.3094649999999998 0.024912 1.0000\n H H5 1.0 0.5671870000000003 0.37148999999999993 0.9748399999999999 1.0000\n H H6 1.0 0.357997 0.622308 0.402388 1.0000\n H H7 1.0 0.189755 0.892811 0.43400299999999997 1.0000\n H H8 1.0 0.8026999999999999 0.5000819999999998 0.097123 1.0000\n H H9 1.0 0.029424 0.292984 0.981617 1.0000\n H H10 1.0 0.810245 0.107189 0.565997 1.0000\n H H11 1.0 0.19730000000000003 0.49991800000000003 0.902877 1.0000\n H H12 1.0 0.9705760000000001 0.707016 0.018383 1.0000\n H H13 1.0 0.414097 0.636283 0.792275 1.0000\n H H14 1.0 0.8358660000000004 0.879089 0.421571 1.0000\n H H15 1.0 0.23528400000000008 0.502945 0.634948 1.0000\n H H16 1.0 0.585903 0.3637169999999998 0.207725 1.0000\n H H17 1.0 0.16413400000000003 0.12091100000000009 0.578429 1.0000\n H H18 1.0 0.764716 0.497055 0.365052 1.0000\n H H19 1.0 0.532041 0.371767 0.92188 1.0000\n H H20 1.0 0.27131900000000014 0.877998 0.415642 1.0000\n H H21 1.0 0.8477270000000001 0.918624 0.37759499999999996 1.0000\n H H22 1.0 0.4679590000000001 0.6282329999999998 0.07812 1.0000\n H H23 1.0 0.7286810000000004 0.12200200000000007 0.584358 1.0000\n H H24 1.0 0.15227300000000007 0.08137599999999999 0.622405 1.0000\n Cl Cl1 1.0 0.655785 0.942084 0.98808 1.0000\n Cl Cl2 1.0 0.46833400000000003 0.761707 0.566506 1.0000\n Cl Cl3 1.0 0.9312230000000004 0.66786 0.56416 1.0000\n Cl Cl4 1.0 0.344215 0.057916 0.011919999999999998 1.0000\n Cl Cl5 1.0 0.5316660000000003 0.238293 0.433494 1.0000\n Cl Cl6 1.0 0.068777 0.33214 0.43584 1.0000\n O O1 1.0 0.6995930000000004 0.370762 0.185459 1.0000\n O O2 1.0 0.741639 0.52745 0.16043 1.0000\n O O3 1.0 0.760489 0.842493 0.8969449999999999 1.0000\n O O4 1.0 0.30040700000000015 0.629238 0.814541 1.0000\n O O5 1.0 0.258361 0.47255 0.83957 1.0000\n O O6 1.0 0.23951100000000014 0.157507 0.103055 1.0000\n O O7 1.0 0.8412109999999999 0.9927899999999996 0.7580099999999999 1.0000\n O O8 1.0 0.789742 0.23393099999999992 0.802528 1.0000\n O O9 1.0 0.89923 0.152359 0.794098 1.0000\n O O10 1.0 0.15878899999999999 0.007209999999999989 0.24198999999999998 1.0000\n O O11 1.0 0.21025799999999997 0.7660689999999999 0.19747199999999998 1.0000\n O O12 1.0 0.10077000000000007 0.847641 0.20590199999999997 1.0000\n Ra Ra1 1.0 0.4102147120000001 0.15073390400000003 0.2969443200000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6441664-5acc-4ebf-8b4a-8e83ff0244d8", "mp_id": "mp-28118", "action_prompt": "Insert a Co atom in the line between atoms at indices 8 and 10, and the inserted atom must be 7.41 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2Sb2I12\n_chemical_formula_sum \"Al2 Sb2 I12\"\n_cell_length_a 7.51513469\n_cell_length_b 10.55020765\n_cell_length_c 10.55020827\n_cell_angle_alpha 79.31177768\n_cell_angle_beta 70.49784906\n_cell_angle_gamma 70.49784278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.35864475000000007 0.79985152 0.7998515199999998 1.0000\n Al Al2 1.0 0.64135525 0.20014848 0.20014848 1.0000\n Sb Sb1 1.0 0.9999999999999998 0.19757284 0.80242716 1.0000\n Sb Sb2 1.0 5.909264812525438e-17 0.80242716 0.19757284 1.0000\n I I1 1.0 0.07444799000000003 0.78022845 0.43931191999999997 1.0000\n I I2 1.0 0.9255520100000002 0.56068808 0.21977155 1.0000\n I I3 1.0 0.9255520100000001 0.21977155000000004 0.56068808 1.0000\n I I4 1.0 0.07444799 0.43931192 0.78022845 1.0000\n I I5 1.0 0.5526931700000005 0.97491453 0.28621198 1.0000\n I I6 1.0 0.44730683000000004 0.71378802 0.02508547 1.0000\n I I7 1.0 0.4473068300000002 0.02508547 0.71378802 1.0000\n I I8 1.0 0.5526931700000001 0.28621198 0.97491453 1.0000\n I I9 1.0 0.016924259999999986 0.14500229 0.14500229 1.0000\n I I10 1.0 0.9830757400000001 0.85499771 0.8549977099999999 1.0000\n I I11 1.0 0.45656050000000015 0.36912986 0.3691298599999999 1.0000\n I I12 1.0 0.5434395000000009 0.63087014 0.6308701399999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2Sb2I12Co\n_chemical_formula_sum \"Al2 Sb2 I12 Co1\"\n_cell_length_a 7.51513469\n_cell_length_b 10.55020765\n_cell_length_c 10.55020827\n_cell_angle_alpha 79.31177768\n_cell_angle_beta 70.49784906\n_cell_angle_gamma 70.49784278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.35864475000000007 0.79985152 0.7998515199999998 1.0000\n Al Al2 1.0 0.64135525 0.20014848 0.20014848 1.0000\n Sb Sb1 1.0 0.9999999999999998 0.19757284 0.80242716 1.0000\n Sb Sb2 1.0 5.909264812525438e-17 0.80242716 0.19757284 1.0000\n I I1 1.0 0.07444799000000003 0.78022845 0.43931191999999997 1.0000\n I I2 1.0 0.9255520100000002 0.56068808 0.21977155 1.0000\n I I3 1.0 0.9255520100000001 0.21977155000000004 0.56068808 1.0000\n I I4 1.0 0.07444799 0.43931192 0.78022845 1.0000\n I I5 1.0 0.5526931700000005 0.97491453 0.28621198 1.0000\n I I6 1.0 0.44730683000000004 0.71378802 0.02508547 1.0000\n I I7 1.0 0.4473068300000002 0.02508547 0.71378802 1.0000\n I I8 1.0 0.5526931700000001 0.28621198 0.97491453 1.0000\n I I9 1.0 0.016924259999999986 0.14500229 0.14500229 1.0000\n I I10 1.0 0.9830757400000001 0.85499771 0.8549977099999999 1.0000\n I I11 1.0 0.45656050000000015 0.36912986 0.3691298599999999 1.0000\n I I12 1.0 0.5434395000000009 0.63087014 0.6308701399999999 1.0000\n Co Co1 1.0 0.4773419369000002 0.2957867521 0.5919288486 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9aff893a-3454-40a5-bfd2-ccd958de8024", "mp_id": "mp-1201107", "action_prompt": "Insert a Ho atom in the line between atoms at indices 60 and 25, and the inserted atom must be 3.46 angstrom from atom at 60 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2B20H52O16\n_chemical_formula_sum \"Zn2 B20 H52 O16\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2B20H52O16Ho\n_chemical_formula_sum \"Zn2 B20 H52 O16 Ho1\"\n_cell_length_a 6.908729\n_cell_length_b 7.43949478\n_cell_length_c 18.47887034\n_cell_angle_alpha 80.44130898999998\n_cell_angle_beta 79.22597710000001\n_cell_angle_gamma 62.333266349999995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.4999999999999999 1.6849930141503533e-17 0.4999999999999999 1.0000\n Zn Zn2 1.0 0.0 0.49999999999999994 0.0 1.0000\n B B1 1.0 0.34607499999999997 0.619972 0.345255 1.0000\n B B2 1.0 0.31130199999999997 0.880028 0.154745 1.0000\n B B3 1.0 0.6539249999999998 0.3800280000000001 0.654745 1.0000\n B B4 1.0 0.6886979999999997 0.11997199999999998 0.845255 1.0000\n B B5 1.0 0.20089199999999988 0.6304230000000002 0.278423 1.0000\n B B6 1.0 0.10973799999999997 0.8695770000000003 0.22157700000000002 1.0000\n B B7 1.0 0.7991079999999998 0.36957700000000004 0.721577 1.0000\n B B8 1.0 0.8902619999999999 0.13042299999999998 0.778423 1.0000\n B B9 1.0 0.5016919999999997 0.535267 0.263746 1.0000\n B B10 1.0 0.3007049999999999 0.964733 0.23625400000000002 1.0000\n B B11 1.0 0.49830799999999986 0.4647330000000001 0.736254 1.0000\n B B12 1.0 0.6992949999999998 0.035267 0.763746 1.0000\n B B13 1.0 0.46919899999999976 0.764869 0.29895 1.0000\n B B14 1.0 0.5330189999999998 0.735131 0.20105 1.0000\n B B15 1.0 0.530801 0.23513099999999998 0.70105 1.0000\n B B16 1.0 0.4669809999999997 0.2648690000000002 0.79895 1.0000\n B B17 1.0 0.3417459999999997 0.6411830000000001 0.186578 1.0000\n B B18 1.0 0.16950699999999985 0.8588170000000004 0.313422 1.0000\n B B19 1.0 0.6582539999999999 0.358817 0.813422 1.0000\n B B20 1.0 0.8304929999999997 0.14118300000000006 0.686578 1.0000\n H H1 1.0 0.5705509999999999 0.711207 0.05647100000000001 1.0000\n H H2 1.0 0.33822899999999995 0.788793 0.44352899999999995 1.0000\n H H3 1.0 0.42944899999999997 0.288793 0.943529 1.0000\n H H4 1.0 0.6617709999999998 0.21120699999999998 0.556471 1.0000\n H H5 1.0 0.553213 0.746847 0.970946 1.0000\n H H6 1.0 0.27100599999999997 0.753153 0.529054 1.0000\n H H7 1.0 0.446787 0.253153 0.029054000000000003 1.0000\n H H8 1.0 0.728994 0.24684700000000004 0.47094600000000003 1.0000\n H H9 1.0 0.8974769999999997 0.8052620000000001 0.417432 1.0000\n H H10 1.0 0.12017100000000001 0.694738 0.082568 1.0000\n H H11 1.0 0.10252299999999984 0.19473799999999997 0.582568 1.0000\n H H12 1.0 0.8798289999999994 0.305262 0.917432 1.0000\n H H13 1.0 0.8070909999999997 0.640942 0.44308600000000004 1.0000\n H H14 1.0 0.8911189999999999 0.859058 0.056914 1.0000\n H H15 1.0 0.1929089999999999 0.35905800000000004 0.556914 1.0000\n H H16 1.0 0.10888099999999995 0.14094200000000007 0.943086 1.0000\n H H17 1.0 0.4168999999999999 0.2745130000000001 0.372411 1.0000\n H H18 1.0 0.06382299999999998 0.22548700000000005 0.127589 1.0000\n H H19 1.0 0.5831 0.725487 0.627589 1.0000\n H H20 1.0 0.9361769999999996 0.7745130000000001 0.872411 1.0000\n H H21 1.0 0.45893299999999965 0.059946 0.351316 1.0000\n H H22 1.0 0.8701949999999994 0.44005400000000017 0.148684 1.0000\n H H23 1.0 0.5410669999999996 0.9400540000000002 0.648684 1.0000\n H H24 1.0 0.12980499999999995 0.559946 0.851316 1.0000\n H H25 1.0 0.7309419999999998 0.191488 0.086711 1.0000\n H H26 1.0 0.009140999999999962 0.308512 0.4132890000000001 1.0000\n H H27 1.0 0.26905799999999996 0.808512 0.9132890000000001 1.0000\n H H28 1.0 0.9908589999999998 0.691488 0.586711 1.0000\n H H29 1.0 0.6008519999999997 0.071602 0.129967 1.0000\n H H30 1.0 0.8024200000000001 0.428398 0.370033 1.0000\n H H31 1.0 0.3991479999999995 0.9283980000000002 0.870033 1.0000\n H H32 1.0 0.19757999999999995 0.571602 0.629967 1.0000\n H H33 1.0 0.356804 0.536737 0.406957 1.0000\n H H34 1.0 0.30049799999999965 0.9632630000000002 0.093043 1.0000\n H H35 1.0 0.6431959999999999 0.463263 0.593043 1.0000\n H H36 1.0 0.699502 0.036737 0.906957 1.0000\n H H37 1.0 0.08764 0.543843 0.289886 1.0000\n H H38 1.0 0.9213689999999998 0.9561570000000001 0.210114 1.0000\n H H39 1.0 0.9123599999999998 0.456157 0.710114 1.0000\n H H40 1.0 0.078631 0.043842999999999986 0.789886 1.0000\n H H41 1.0 0.6513109999999998 0.3662550000000001 0.262729 1.0000\n H H42 1.0 0.280295 0.13374500000000003 0.23727100000000004 1.0000\n H H43 1.0 0.34868899999999997 0.6337450000000001 0.737271 1.0000\n H H44 1.0 0.7197050000000003 0.8662550000000003 0.762729 1.0000\n H H45 1.0 0.5916749999999997 0.7963260000000002 0.327923 1.0000\n H H46 1.0 0.7159239999999998 0.7036740000000002 0.172077 1.0000\n H H47 1.0 0.4083249999999999 0.20367399999999997 0.672077 1.0000\n H H48 1.0 0.28407599999999994 0.296326 0.827923 1.0000\n H H49 1.0 0.35828899999999997 0.526316 0.144138 1.0000\n H H50 1.0 0.02874299999999976 0.9736840000000003 0.355862 1.0000\n H H51 1.0 0.641711 0.47368399999999994 0.855862 1.0000\n H H52 1.0 0.9712569999999995 0.02631599999999998 0.644138 1.0000\n O O1 1.0 0.6568609999999995 0.6689960000000003 0.008353 1.0000\n O O2 1.0 0.3342099999999997 0.8310040000000002 0.491647 1.0000\n O O3 1.0 0.3431389999999998 0.3310040000000001 0.991647 1.0000\n O O4 1.0 0.6657899999999999 0.168996 0.508353 1.0000\n O O5 1.0 0.8021459999999998 0.7668050000000003 0.456488 1.0000\n O O6 1.0 0.02543899999999996 0.7331950000000002 0.043512 1.0000\n O O7 1.0 0.19785399999999995 0.23319500000000004 0.543512 1.0000\n O O8 1.0 0.974561 0.266805 0.9564880000000001 1.0000\n O O9 1.0 0.40183899999999995 0.149721 0.391813 1.0000\n O O10 1.0 0.9433730000000002 0.35027900000000006 0.108187 1.0000\n O O11 1.0 0.5981609999999996 0.850279 0.608187 1.0000\n O O12 1.0 0.05662699999999987 0.649721 0.8918130000000001 1.0000\n O O13 1.0 0.661818 0.10688 0.080425 1.0000\n O O14 1.0 0.8491240000000001 0.3931200000000001 0.419575 1.0000\n O O15 1.0 0.3381819999999998 0.8931200000000002 0.9195749999999999 1.0000\n O O16 1.0 0.15087600000000004 0.60688 0.580425 1.0000\n Ho Ho1 1.0 0.7224135379999999 0.27048490000000003 0.593652606 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "89e52177-49aa-4dbb-a9dd-42893d138605", "mp_id": "mp-2232505", "action_prompt": "Insert a Th atom in the line between atoms at indices 3 and 8, and the inserted atom must be 5.58 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YMgFe3O8\n_chemical_formula_sum \"Ba2 Y1 Mg1 Fe3 O8\"\n_cell_length_a 3.98973126\n_cell_length_b 3.98972678\n_cell_length_c 15.18140131\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.25919654 1.0000\n Ba Ba2 1.0 0.5 0.5 0.74080346 1.0000\n Y Y1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.5 0.5 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.37464909 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.0 0.62535091 1.0000\n O O1 1.0 0.0 0.5 0.40667812 1.0000\n O O2 1.0 0.5 0.0 0.4066778099999999 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.24715343 1.0000\n O O5 1.0 0.0 0.5 0.59332188 1.0000\n O O6 1.0 0.5 0.0 0.59332219 1.0000\n O O7 1.0 0.0 0.0 0.75284657 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YMgFe3O8Th\n_chemical_formula_sum \"Ba2 Y1 Mg1 Fe3 O8 Th1\"\n_cell_length_a 3.98973126\n_cell_length_b 3.98972678\n_cell_length_c 15.18140131\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.25919654 1.0000\n Ba Ba2 1.0 0.5 0.5 0.74080346 1.0000\n Y Y1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Mg Mg1 1.0 0.5 0.5 0.0 1.0000\n Fe Fe1 1.0 0.0 0.0 0.37464909 1.0000\n Fe Fe2 1.0 0.0 0.0 0.0 1.0000\n Fe Fe3 1.0 0.0 0.0 0.62535091 1.0000\n O O1 1.0 0.0 0.5 0.40667812 1.0000\n O O2 1.0 0.5 0.0 0.4066778099999999 1.0000\n O O3 1.0 0.5 0.0 0.0 1.0000\n O O4 1.0 0.0 0.0 0.24715343 1.0000\n O O5 1.0 0.0 0.5 0.59332188 1.0000\n O O6 1.0 0.5 0.0 0.59332219 1.0000\n O O7 1.0 0.0 0.0 0.75284657 1.0000\n O O8 1.0 0.0 0.5 0.0 1.0000\n Th Th1 1.0 0.5 0.06999999999999999 0.34974291659999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9290a80c-d238-4ea9-b3db-5b784c2b0c81", "mp_id": "mp-1205853", "action_prompt": "Insert a K atom in the line between atoms at indices 8 and 1, and the inserted atom must be 0.64 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4In2Au4\n_chemical_formula_sum \"Nd4 In2 Au4\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4In2Au4K\n_chemical_formula_sum \"Nd4 In2 Au4 K1\"\n_cell_length_a 8.04285031\n_cell_length_b 8.04285031\n_cell_length_c 3.92047908\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.67350182 0.17350182 0.5 1.0000\n Nd Nd2 1.0 0.32649818 0.8264981799999996 0.5 1.0000\n Nd Nd3 1.0 0.17350182 0.32649818 0.5 1.0000\n Nd Nd4 1.0 0.8264981799999996 0.67350182 0.5 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n In In2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.12664536 0.62664536 0.0 1.0000\n Au Au2 1.0 0.87335464 0.37335464 0.0 1.0000\n Au Au3 1.0 0.62664536 0.87335464 0.0 1.0000\n Au Au4 1.0 0.37335464 0.12664536 0.0 1.0000\n K K1 1.0 0.5651151880999999 0.8637490656999999 0.1025 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8a9ba9d-0e7b-4380-813d-cabc88fff6b4", "mp_id": "mp-636519", "action_prompt": "Insert a W atom in the line between atoms at indices 8 and 5, and the inserted atom must be 5.48 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni2Rh4O8\n_chemical_formula_sum \"Ni2 Rh4 O8\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni2Rh4O8W\n_chemical_formula_sum \"Ni2 Rh4 O8 W1\"\n_cell_length_a 5.96787122\n_cell_length_b 6.14836507\n_cell_length_c 5.96791536\n_cell_angle_alpha 119.02436597\n_cell_angle_beta 90.00320417\n_cell_angle_gamma 119.02240357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.125044 0.749999 0.874951 1.0000\n Ni Ni2 1.0 0.875022 0.250001 0.124983 1.0000\n Rh Rh1 1.0 0.499996 0.4999339999999999 0.999913 1.0000\n Rh Rh2 1.0 0.500002 0.999983 0.499965 1.0000\n Rh Rh3 1.0 0.500036 0.500018 0.49999799999999994 1.0000\n Rh Rh4 1.0 8.69999999999872e-05 6.599999999997442e-05 0.500004 1.0000\n O O1 1.0 0.758876 0.537252 0.268656 1.0000\n O O2 1.0 0.7312619999999997 0.9626069999999998 0.72156 1.0000\n O O3 1.0 0.7313369999999998 0.9627439999999999 0.24112399999999998 1.0000\n O O4 1.0 0.24109099999999997 0.46262 0.731354 1.0000\n O O5 1.0 0.7215159999999999 0.46263 0.731366 1.0000\n O O6 1.0 0.268634 0.037360000000000004 0.278481 1.0000\n O O7 1.0 0.27844399999999997 0.5374039999999999 0.268738 1.0000\n O O8 1.0 0.26865399999999995 0.03738499999999994 0.758908 1.0000\n W W1 1.0 0.10026825 0.13195288600000005 0.46453743999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ebcb836-c33d-4335-97f3-488005a27485", "mp_id": "mp-20268", "action_prompt": "Insert a Cl atom in the line between atoms at indices 1 and 5, and the inserted atom must be 1.01 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4\n_chemical_formula_sum \"Ti4 Ge4 Pd4\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Ge4Pd4Cl\n_chemical_formula_sum \"Ti4 Ge4 Pd4 Cl1\"\n_cell_length_a 3.84471038\n_cell_length_b 6.4022481\n_cell_length_c 7.552176479999999\n_cell_angle_alpha 89.99749709\n_cell_angle_beta 89.99999969999999\n_cell_angle_gamma 89.99999966999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7500000299999997 0.46544598 0.3169427 1.0000\n Ti Ti2 1.0 0.25000006 0.53455029 0.68300019 1.0000\n Ti Ti3 1.0 0.74999999 0.96544606 0.18307041 1.0000\n Ti Ti4 1.0 0.25000007 0.0345466 0.81699546 1.0000\n Ge Ge1 1.0 0.7499999699999996 0.75699324 0.87593843 1.0000\n Ge Ge2 1.0 0.24999995999999988 0.74299635 0.37586824000000013 1.0000\n Ge Ge3 1.0 0.24999997999999993 0.24299236999999999 0.12415606 1.0000\n Ge Ge4 1.0 0.7499999499999996 0.25701003 0.62404462 1.0000\n Pd Pd1 1.0 0.24999994999999997 0.14303186 0.43833565 1.0000\n Pd Pd2 1.0 0.24999999999999992 0.64299425 0.061662860000000014 1.0000\n Pd Pd3 1.0 0.7500000499999997 0.35702062 0.93846248 1.0000\n Pd Pd4 1.0 0.7499999799999997 0.85697134 0.5615229 1.0000\n Cl Cl1 1.0 0.25000002209999994 0.61355134674 0.5665971809500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5161596b-0b68-4d49-98a5-6edb8c5a50d1", "mp_id": "mp-2235569", "action_prompt": "Insert a Rb atom in the line between atoms at indices 10 and 4, and the inserted atom must be 5.94 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3Co2Cu2S2O5\n_chemical_formula_sum \"Sr3 Co2 Cu2 S2 O5\"\n_cell_length_a 3.9132808\n_cell_length_b 3.91392552\n_cell_length_c 13.8699461\n_cell_angle_alpha 97.98614465\n_cell_angle_beta 98.19198951999999\n_cell_angle_gamma 90.06672837\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.491776 0.503582 0.991111 1.0000\n Sr Sr2 1.0 0.63561 0.641062 0.276664 1.0000\n Sr Sr3 1.0 0.362848 0.360699 0.723897 1.0000\n Co Co1 1.0 0.05538900000000004 0.082646 0.136384 1.0000\n Co Co2 1.0 0.9278570000000004 0.9266899999999999 0.8537069999999999 1.0000\n Cu Cu1 1.0 0.250207 0.749886 0.501244 1.0000\n Cu Cu2 1.0 0.7515350000000003 0.251297 0.50106 1.0000\n S S1 1.0 0.200112 0.200448 0.400225 1.0000\n S S2 1.0 0.8018470000000002 0.8010339999999999 0.6031679999999998 1.0000\n O O1 1.0 0.08149 0.581623 0.166312 1.0000\n O O2 1.0 0.5843050000000003 0.084501 0.166132 1.0000\n O O3 1.0 0.9203620000000001 0.4154639999999999 0.8389169999999998 1.0000\n O O4 1.0 0.421075 0.917397 0.8373989999999997 1.0000\n O O5 1.0 0.015588000000000005 0.98367 0.0037799999999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3Co2Cu2S2O5Rb\n_chemical_formula_sum \"Sr3 Co2 Cu2 S2 O5 Rb1\"\n_cell_length_a 3.9132808\n_cell_length_b 3.91392552\n_cell_length_c 13.8699461\n_cell_angle_alpha 97.98614465\n_cell_angle_beta 98.19198951999999\n_cell_angle_gamma 90.06672837\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.491776 0.503582 0.991111 1.0000\n Sr Sr2 1.0 0.63561 0.641062 0.276664 1.0000\n Sr Sr3 1.0 0.362848 0.360699 0.723897 1.0000\n Co Co1 1.0 0.05538900000000004 0.082646 0.136384 1.0000\n Co Co2 1.0 0.9278570000000004 0.9266899999999999 0.8537069999999999 1.0000\n Cu Cu1 1.0 0.250207 0.749886 0.501244 1.0000\n Cu Cu2 1.0 0.7515350000000003 0.251297 0.50106 1.0000\n S S1 1.0 0.200112 0.200448 0.400225 1.0000\n S S2 1.0 0.8018470000000002 0.8010339999999999 0.6031679999999998 1.0000\n O O1 1.0 0.08149 0.581623 0.166312 1.0000\n O O2 1.0 0.5843050000000003 0.084501 0.166132 1.0000\n O O3 1.0 0.9203620000000001 0.4154639999999999 0.8389169999999998 1.0000\n O O4 1.0 0.421075 0.917397 0.8373989999999997 1.0000\n O O5 1.0 0.015588000000000005 0.98367 0.0037799999999999995 1.0000\n Rb Rb1 1.0 0.7979943440000002 0.6083425579999998 0.5938036499999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "333b1970-c36a-4d22-8f8b-bf98bc97e551", "mp_id": "mp-1028272", "action_prompt": "Insert a Sn atom in the line between atoms at indices 7 and 12, and the inserted atom must be 5.30 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiSn\n_chemical_formula_sum \"Mg14 Ti1 Sn1\"\n_cell_length_a 6.3142147\n_cell_length_b 6.314214199999999\n_cell_length_c 10.3878148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000260999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16533913 0.83266907 0.125 1.0000\n Mg Mg2 1.0 0.1686004399999999 0.83429972 0.6250000000000001 1.0000\n Mg Mg3 1.0 0.66733093 0.33466087 0.125 1.0000\n Mg Mg4 1.0 0.6657002800000001 0.33139956 0.6250000000000001 1.0000\n Mg Mg5 1.0 0.66733093 0.83266907 0.125 1.0000\n Mg Mg6 1.0 0.6657002800000001 0.83429972 0.6250000000000001 1.0000\n Mg Mg7 1.0 0.33111328000000007 0.16888672 0.37865397 1.0000\n Mg Mg8 1.0 0.33111328000000007 0.16888672 0.8713460300000002 1.0000\n Mg Mg9 1.0 0.33111328000000007 0.66222755 0.37865397 1.0000\n Mg Mg10 1.0 0.33111328000000007 0.66222755 0.8713460300000002 1.0000\n Mg Mg11 1.0 0.83777245 0.16888672 0.37865397 1.0000\n Mg Mg12 1.0 0.83777245 0.16888672 0.8713460300000002 1.0000\n Mg Mg13 1.0 0.8333330000000001 0.6666669999999999 0.37736505000000004 1.0000\n Mg Mg14 1.0 0.8333330000000001 0.6666669999999999 0.8726349500000001 1.0000\n Ti Ti1 1.0 0.16666700000000004 0.333333 0.6250000000000001 1.0000\n Sn Sn1 1.0 0.16666700000000004 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiSn2\n_chemical_formula_sum \"Mg14 Ti1 Sn2\"\n_cell_length_a 6.3142147\n_cell_length_b 6.314214199999999\n_cell_length_c 10.3878148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000260999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16533913 0.83266907 0.125 1.0000\n Mg Mg2 1.0 0.1686004399999999 0.83429972 0.6250000000000001 1.0000\n Mg Mg3 1.0 0.66733093 0.33466087 0.125 1.0000\n Mg Mg4 1.0 0.6657002800000001 0.33139956 0.6250000000000001 1.0000\n Mg Mg5 1.0 0.66733093 0.83266907 0.125 1.0000\n Mg Mg6 1.0 0.6657002800000001 0.83429972 0.6250000000000001 1.0000\n Mg Mg7 1.0 0.33111328000000007 0.16888672 0.37865397 1.0000\n Mg Mg8 1.0 0.33111328000000007 0.16888672 0.8713460300000002 1.0000\n Mg Mg9 1.0 0.33111328000000007 0.66222755 0.37865397 1.0000\n Mg Mg10 1.0 0.33111328000000007 0.66222755 0.8713460300000002 1.0000\n Mg Mg11 1.0 0.83777245 0.16888672 0.37865397 1.0000\n Mg Mg12 1.0 0.83777245 0.16888672 0.8713460300000002 1.0000\n Mg Mg13 1.0 0.8333330000000001 0.6666669999999999 0.37736505000000004 1.0000\n Mg Mg14 1.0 0.8333330000000001 0.6666669999999999 0.8726349500000001 1.0000\n Ti Ti1 1.0 0.16666700000000004 0.333333 0.6250000000000001 1.0000\n Sn Sn1 1.0 0.16666700000000004 0.333333 0.125 1.0000\n Sn Sn2 1.0 0.7725644138800002 0.6064355861199999 0.43713674858000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "985aa3ec-70a9-47b2-bb18-b0cb50f7a355", "mp_id": "mp-1238117", "action_prompt": "Insert a Cl atom in the line between atoms at indices 25 and 7, and the inserted atom must be 6.10 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hg2H8C24O6F16\n_chemical_formula_sum \"Hg2 H8 C24 O6 F16\"\n_cell_length_a 7.394295\n_cell_length_b 8.291968700000002\n_cell_length_c 11.727832569999999\n_cell_angle_alpha 89.76842636\n_cell_angle_beta 99.53525166\n_cell_angle_gamma 99.99777403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.340269 0.05545200000000001 0.6825370000000001 1.0000\n Hg Hg2 1.0 0.6597309999999996 0.944548 0.317463 1.0000\n H H1 1.0 0.109893 0.337912 0.831685 1.0000\n H H2 1.0 0.890107 0.662088 0.16831500000000002 1.0000\n H H3 1.0 0.6428639999999997 0.536046 0.256061 1.0000\n H H4 1.0 0.357136 0.463954 0.743939 1.0000\n H H5 1.0 0.04226099999999996 0.33082 0.699282 1.0000\n H H6 1.0 0.9577389999999997 0.66918 0.300718 1.0000\n H H7 1.0 0.31443 0.5813 0.149208 1.0000\n H H8 1.0 0.6855699999999997 0.41870000000000007 0.8507920000000001 1.0000\n C C1 1.0 0.577572 0.251443 0.521631 1.0000\n C C2 1.0 0.42242799999999997 0.748557 0.478369 1.0000\n C C3 1.0 0.292328 0.332819 0.362662 1.0000\n C C4 1.0 0.7076719999999996 0.667181 0.637338 1.0000\n C C5 1.0 0.475721 0.39332 0.346514 1.0000\n C C6 1.0 0.524279 0.60668 0.6534860000000001 1.0000\n C C7 1.0 0.9045759999999997 0.207848 0.039884 1.0000\n C C8 1.0 0.09542400000000004 0.792152 0.960116 1.0000\n C C9 1.0 0.8751999999999996 0.110753 0.134443 1.0000\n C C10 1.0 0.12479999999999998 0.8892469999999999 0.865557 1.0000\n C C11 1.0 0.39665399999999984 0.190615 0.537917 1.0000\n C C12 1.0 0.603346 0.809385 0.4620830000000001 1.0000\n C C13 1.0 0.6177879999999999 0.348603 0.42888700000000013 1.0000\n C C14 1.0 0.38221199999999983 0.651397 0.571113 1.0000\n C C15 1.0 0.704775 0.08271 0.17325 1.0000\n C C16 1.0 0.295225 0.91729 0.8267500000000001 1.0000\n C C17 1.0 0.5633790000000003 0.154437 0.111674 1.0000\n C C18 1.0 0.4366209999999998 0.8455630000000001 0.8883260000000001 1.0000\n C C19 1.0 0.5894959999999997 0.251402 0.017004000000000002 1.0000\n C C20 1.0 0.4105039999999999 0.748598 0.9829960000000002 1.0000\n C C21 1.0 0.23860499999999998 0.719663 0.021621000000000005 1.0000\n C C22 1.0 0.7613949999999999 0.280337 0.978379 1.0000\n C C23 1.0 0.256436 0.233264 0.45505 1.0000\n C C24 1.0 0.7435639999999997 0.766736 0.5449500000000002 1.0000\n O O1 1.0 0.1547109999999999 0.34223800000000004 0.75739 1.0000\n O O2 1.0 0.8452889999999996 0.657762 0.24261 1.0000\n O O3 1.0 0.506974 0.490154 0.255745 1.0000\n O O4 1.0 0.4930260000000001 0.509846 0.7442550000000001 1.0000\n O O5 1.0 0.20493299999999992 0.628957 0.114443 1.0000\n O O6 1.0 0.7950669999999996 0.371043 0.8855570000000001 1.0000\n F F1 1.0 0.274593 0.781037 0.399757 1.0000\n F F2 1.0 0.725407 0.218963 0.600243 1.0000\n F F3 1.0 0.07297999999999999 0.233145 0.004509 1.0000\n F F4 1.0 0.92702 0.766855 0.995491 1.0000\n F F5 1.0 0.3913029999999999 0.128709 0.14281200000000002 1.0000\n F F6 1.0 0.6086969999999997 0.871291 0.857188 1.0000\n F F7 1.0 0.20187899999999995 0.592394 0.580674 1.0000\n F F8 1.0 0.798121 0.407606 0.4193260000000001 1.0000\n F F9 1.0 0.074108 0.180094 0.464396 1.0000\n F F10 1.0 0.9258919999999997 0.819906 0.535604 1.0000\n F F11 1.0 0.149093 0.3764669999999999 0.28825800000000007 1.0000\n F F12 1.0 0.850907 0.623533 0.711742 1.0000\n F F13 1.0 0.552655 0.681022 0.042051 1.0000\n F F14 1.0 0.447345 0.318978 0.957949 1.0000\n F F15 1.0 0.01973700000000001 0.04251 0.18886600000000003 1.0000\n F F16 1.0 0.980263 0.95749 0.811134 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hg2H8C24O6F16Cl\n_chemical_formula_sum \"Hg2 H8 C24 O6 F16 Cl1\"\n_cell_length_a 7.394295\n_cell_length_b 8.291968700000002\n_cell_length_c 11.727832569999999\n_cell_angle_alpha 89.76842636\n_cell_angle_beta 99.53525166\n_cell_angle_gamma 99.99777403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0 0.340269 0.05545200000000001 0.6825370000000001 1.0000\n Hg Hg2 1.0 0.6597309999999996 0.944548 0.317463 1.0000\n H H1 1.0 0.109893 0.337912 0.831685 1.0000\n H H2 1.0 0.890107 0.662088 0.16831500000000002 1.0000\n H H3 1.0 0.6428639999999997 0.536046 0.256061 1.0000\n H H4 1.0 0.357136 0.463954 0.743939 1.0000\n H H5 1.0 0.04226099999999996 0.33082 0.699282 1.0000\n H H6 1.0 0.9577389999999997 0.66918 0.300718 1.0000\n H H7 1.0 0.31443 0.5813 0.149208 1.0000\n H H8 1.0 0.6855699999999997 0.41870000000000007 0.8507920000000001 1.0000\n C C1 1.0 0.577572 0.251443 0.521631 1.0000\n C C2 1.0 0.42242799999999997 0.748557 0.478369 1.0000\n C C3 1.0 0.292328 0.332819 0.362662 1.0000\n C C4 1.0 0.7076719999999996 0.667181 0.637338 1.0000\n C C5 1.0 0.475721 0.39332 0.346514 1.0000\n C C6 1.0 0.524279 0.60668 0.6534860000000001 1.0000\n C C7 1.0 0.9045759999999997 0.207848 0.039884 1.0000\n C C8 1.0 0.09542400000000004 0.792152 0.960116 1.0000\n C C9 1.0 0.8751999999999996 0.110753 0.134443 1.0000\n C C10 1.0 0.12479999999999998 0.8892469999999999 0.865557 1.0000\n C C11 1.0 0.39665399999999984 0.190615 0.537917 1.0000\n C C12 1.0 0.603346 0.809385 0.4620830000000001 1.0000\n C C13 1.0 0.6177879999999999 0.348603 0.42888700000000013 1.0000\n C C14 1.0 0.38221199999999983 0.651397 0.571113 1.0000\n C C15 1.0 0.704775 0.08271 0.17325 1.0000\n C C16 1.0 0.295225 0.91729 0.8267500000000001 1.0000\n C C17 1.0 0.5633790000000003 0.154437 0.111674 1.0000\n C C18 1.0 0.4366209999999998 0.8455630000000001 0.8883260000000001 1.0000\n C C19 1.0 0.5894959999999997 0.251402 0.017004000000000002 1.0000\n C C20 1.0 0.4105039999999999 0.748598 0.9829960000000002 1.0000\n C C21 1.0 0.23860499999999998 0.719663 0.021621000000000005 1.0000\n C C22 1.0 0.7613949999999999 0.280337 0.978379 1.0000\n C C23 1.0 0.256436 0.233264 0.45505 1.0000\n C C24 1.0 0.7435639999999997 0.766736 0.5449500000000002 1.0000\n O O1 1.0 0.1547109999999999 0.34223800000000004 0.75739 1.0000\n O O2 1.0 0.8452889999999996 0.657762 0.24261 1.0000\n O O3 1.0 0.506974 0.490154 0.255745 1.0000\n O O4 1.0 0.4930260000000001 0.509846 0.7442550000000001 1.0000\n O O5 1.0 0.20493299999999992 0.628957 0.114443 1.0000\n O O6 1.0 0.7950669999999996 0.371043 0.8855570000000001 1.0000\n F F1 1.0 0.274593 0.781037 0.399757 1.0000\n F F2 1.0 0.725407 0.218963 0.600243 1.0000\n F F3 1.0 0.07297999999999999 0.233145 0.004509 1.0000\n F F4 1.0 0.92702 0.766855 0.995491 1.0000\n F F5 1.0 0.3913029999999999 0.128709 0.14281200000000002 1.0000\n F F6 1.0 0.6086969999999997 0.871291 0.857188 1.0000\n F F7 1.0 0.20187899999999995 0.592394 0.580674 1.0000\n F F8 1.0 0.798121 0.407606 0.4193260000000001 1.0000\n F F9 1.0 0.074108 0.180094 0.464396 1.0000\n F F10 1.0 0.9258919999999997 0.819906 0.535604 1.0000\n F F11 1.0 0.149093 0.3764669999999999 0.28825800000000007 1.0000\n F F12 1.0 0.850907 0.623533 0.711742 1.0000\n F F13 1.0 0.552655 0.681022 0.042051 1.0000\n F F14 1.0 0.447345 0.318978 0.957949 1.0000\n F F15 1.0 0.01973700000000001 0.04251 0.18886600000000003 1.0000\n F F16 1.0 0.980263 0.95749 0.811134 1.0000\n Cl Cl1 1.0 0.7470595479999999 0.74807898 0.46799617600000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0f0c82a7-76b3-41e3-8c48-2edec25cb68a", "mp_id": "mp-608551", "action_prompt": "Insert a Mc atom in the line between atoms at indices 7 and 5, and the inserted atom must be 7.30 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Al4Br16\n_chemical_formula_sum \"Ti2 Al4 Br16\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Al4Br16Mc\n_chemical_formula_sum \"Ti2 Al4 Br16 Mc1\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n Mc Mc1 1.0 0.21751740399999997 0.11257653699999999 0.283597458 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "995d6f5c-fd5a-4c9a-9c4b-52bf89e177a0", "mp_id": "mp-1219192", "action_prompt": "Insert a Fl atom in the line between atoms at indices 19 and 11, and the inserted atom must be 4.55 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural SmErTi2Fe16Co6\n_chemical_formula_sum \"Sm1 Er1 Ti2 Fe16 Co6\"\n_cell_length_a 4.711358\n_cell_length_b 6.4268911\n_cell_length_c 11.94269413\n_cell_angle_alpha 90.00254284\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.50206514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.502629 0.005258 0.502827 1.0000\n Er Er1 1.0 0.0031259999999999994 0.006251999999999999 0.0027630000000000003 1.0000\n Ti Ti1 1.0 0.312096 0.624192 0.310811 1.0000\n Ti Ti2 1.0 0.8120249999999999 0.624049 0.8134030000000002 1.0000\n Fe Fe1 1.0 0.39004400000000006 0.7800880000000001 0.10862600000000001 1.0000\n Fe Fe2 1.0 0.888272 0.7765439999999999 0.612106 1.0000\n Fe Fe3 1.0 0.11117599999999996 0.22235199999999997 0.387357 1.0000\n Fe Fe4 1.0 0.609387 0.218773 0.890866 1.0000\n Fe Fe5 1.0 0.886455 0.772911 0.385739 1.0000\n Fe Fe6 1.0 0.388201 0.776402 0.8890370000000002 1.0000\n Fe Fe7 1.0 0.616063 0.23212599999999997 0.115249 1.0000\n Fe Fe8 1.0 0.11798399999999999 0.235967 0.618783 1.0000\n Fe Fe9 1.0 0.2516539999999999 0.002905 0.24856900000000004 1.0000\n Fe Fe10 1.0 0.7523669999999997 0.0027 0.7516120000000001 1.0000\n Fe Fe11 1.0 0.751251 0.002905 0.24856900000000004 1.0000\n Fe Fe12 1.0 0.250333 0.0027 0.7516120000000001 1.0000\n Fe Fe13 1.0 0.499538 0.50032 0.501479 1.0000\n Fe Fe14 1.0 0.9995209999999999 0.500085 0.00148 1.0000\n Fe Fe15 1.0 0.0007819999999999791 0.50032 0.501479 1.0000\n Fe Fe16 1.0 0.500564 0.500085 0.00148 1.0000\n Co Co1 1.0 0.6814829999999998 0.362967 0.320795 1.0000\n Co Co2 1.0 0.180519 0.361037 0.823503 1.0000\n Co Co3 1.0 0.8226979999999999 0.645396 0.17950300000000002 1.0000\n Co Co4 1.0 0.3217289999999999 0.643459 0.6824590000000001 1.0000\n Co Co5 1.0 0.17465499999999995 0.34931 0.17372600000000005 1.0000\n Co Co6 1.0 0.6754479999999999 0.35089699999999996 0.6761650000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural SmErTi2Fe16Co6Fl\n_chemical_formula_sum \"Sm1 Er1 Ti2 Fe16 Co6 Fl1\"\n_cell_length_a 4.711358\n_cell_length_b 6.4268911\n_cell_length_c 11.94269413\n_cell_angle_alpha 90.00254284\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.50206514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.502629 0.005258 0.502827 1.0000\n Er Er1 1.0 0.0031259999999999994 0.006251999999999999 0.0027630000000000003 1.0000\n Ti Ti1 1.0 0.312096 0.624192 0.310811 1.0000\n Ti Ti2 1.0 0.8120249999999999 0.624049 0.8134030000000002 1.0000\n Fe Fe1 1.0 0.39004400000000006 0.7800880000000001 0.10862600000000001 1.0000\n Fe Fe2 1.0 0.888272 0.7765439999999999 0.612106 1.0000\n Fe Fe3 1.0 0.11117599999999996 0.22235199999999997 0.387357 1.0000\n Fe Fe4 1.0 0.609387 0.218773 0.890866 1.0000\n Fe Fe5 1.0 0.886455 0.772911 0.385739 1.0000\n Fe Fe6 1.0 0.388201 0.776402 0.8890370000000002 1.0000\n Fe Fe7 1.0 0.616063 0.23212599999999997 0.115249 1.0000\n Fe Fe8 1.0 0.11798399999999999 0.235967 0.618783 1.0000\n Fe Fe9 1.0 0.2516539999999999 0.002905 0.24856900000000004 1.0000\n Fe Fe10 1.0 0.7523669999999997 0.0027 0.7516120000000001 1.0000\n Fe Fe11 1.0 0.751251 0.002905 0.24856900000000004 1.0000\n Fe Fe12 1.0 0.250333 0.0027 0.7516120000000001 1.0000\n Fe Fe13 1.0 0.499538 0.50032 0.501479 1.0000\n Fe Fe14 1.0 0.9995209999999999 0.500085 0.00148 1.0000\n Fe Fe15 1.0 0.0007819999999999791 0.50032 0.501479 1.0000\n Fe Fe16 1.0 0.500564 0.500085 0.00148 1.0000\n Co Co1 1.0 0.6814829999999998 0.362967 0.320795 1.0000\n Co Co2 1.0 0.180519 0.361037 0.823503 1.0000\n Co Co3 1.0 0.8226979999999999 0.645396 0.17950300000000002 1.0000\n Co Co4 1.0 0.3217289999999999 0.643459 0.6824590000000001 1.0000\n Co Co5 1.0 0.17465499999999995 0.34931 0.17372600000000005 1.0000\n Co Co6 1.0 0.6754479999999999 0.35089699999999996 0.6761650000000001 1.0000\n Fl Fl1 1.0 0.27254632 0.342670672 0.36939258799999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "62b4ab32-3f8d-4938-a2fd-d222dd4cf902", "mp_id": "mp-1517276", "action_prompt": "Insert a Lv atom in the line between atoms at indices 0 and 8, and the inserted atom must be 3.47 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural KPrYSbO6\n_chemical_formula_sum \"K1 Pr1 Y1 Sb1 O6\"\n_cell_length_a 5.91217212\n_cell_length_b 5.91217212\n_cell_length_c 5.91217212\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7627668 0.23723319999999995 0.2372332 1.0000\n O O2 1.0 0.23723320000000003 0.7627668000000001 0.7627668 1.0000\n O O3 1.0 0.7627668 0.23723319999999998 0.7627668 1.0000\n O O4 1.0 0.23723320000000025 0.7627667999999995 0.2372332 1.0000\n O O5 1.0 0.7627668000000003 0.7627667999999995 0.2372332 1.0000\n O O6 1.0 0.23723320000000003 0.23723319999999998 0.7627668 1.0000\n", "output": "data_image0\n_chemical_formula_structural KPrYSbO6Lv\n_chemical_formula_sum \"K1 Pr1 Y1 Sb1 O6 Lv1\"\n_cell_length_a 5.91217212\n_cell_length_b 5.91217212\n_cell_length_c 5.91217212\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.25000000000000006 0.24999999999999994 0.25 1.0000\n Pr Pr1 1.0 0.7500000000000001 0.7500000000000001 0.75 1.0000\n Y Y1 1.0 0.5000000000000001 0.4999999999999998 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7627668 0.23723319999999995 0.2372332 1.0000\n O O2 1.0 0.23723320000000003 0.7627668000000001 0.7627668 1.0000\n O O3 1.0 0.7627668 0.23723319999999998 0.7627668 1.0000\n O O4 1.0 0.23723320000000025 0.7627667999999995 0.2372332 1.0000\n O O5 1.0 0.7627668000000003 0.7627667999999995 0.2372332 1.0000\n O O6 1.0 0.23723320000000003 0.23723319999999998 0.7627668 1.0000\n Lv Lv1 1.0 0.5920154556000001 0.5920154555999997 0.2414845444 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aa1b70a2-ee3d-468e-aae4-8501b352768c", "mp_id": "mp-1246768", "action_prompt": "Insert a Xe atom in the line between atoms at indices 16 and 21, and the inserted atom must be 1.98 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn10Ge4N12\n_chemical_formula_sum \"Sn10 Ge4 N12\"\n_cell_length_a 5.74280682\n_cell_length_b 7.10310896\n_cell_length_c 14.77184992\n_cell_angle_alpha 90.00000047\n_cell_angle_beta 94.04329665999998\n_cell_angle_gamma 128.20196312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.14997854000000008 0.7895896600000001 0.97159089 1.0000\n Sn Sn2 1.0 0.85002146 0.63961112 0.52840911 1.0000\n Sn Sn3 1.0 0.85002146 0.21041034000000003 0.02840911 1.0000\n Sn Sn4 1.0 0.14997854000000005 0.3603888800000001 0.47159089000000015 1.0000\n Sn Sn5 1.0 0.26428037 0.21878159 0.68339559 1.0000\n Sn Sn6 1.0 0.7357196300000001 0.9545012200000003 0.81660441 1.0000\n Sn Sn7 1.0 0.7357196300000001 0.7812184100000001 0.31660441 1.0000\n Sn Sn8 1.0 0.26428037 0.04549878 0.18339559 1.0000\n Sn Sn9 1.0 7.732964450475153e-17 0.5991309600000001 0.7500000000000003 1.0000\n Sn Sn10 1.0 0.0 0.40086904000000007 0.25 1.0000\n Ge Ge1 1.0 0.5294827900000003 0.9747131300000004 0.5931660700000003 1.0000\n Ge Ge2 1.0 0.4705172100000003 0.4452303500000002 0.9068339300000003 1.0000\n Ge Ge3 1.0 0.4705172100000001 0.025286869999999993 0.40683393 1.0000\n Ge Ge4 1.0 0.5294827900000002 0.5547696500000002 0.09316607 1.0000\n N N1 1.0 0.7897128999999999 0.98950754 0.67336982 1.0000\n N N2 1.0 0.2102871 0.19979464 0.82663018 1.0000\n N N3 1.0 0.21028710000000006 0.010492460000000026 0.32663018000000016 1.0000\n N N4 1.0 0.7897128999999999 0.80020536 0.17336982 1.0000\n N N5 1.0 0.19377465000000024 0.8823147100000001 0.6510846000000002 1.0000\n N N6 1.0 0.80622535 0.6885400500000002 0.8489154000000003 1.0000\n N N7 1.0 0.80622535 0.11768529000000001 0.34891540000000015 1.0000\n N N8 1.0 0.19377465000000002 0.31145995 0.15108460000000004 1.0000\n N N9 1.0 0.7003063799999999 0.24334492 0.51547654 1.0000\n N N10 1.0 0.29969362 0.54303753 0.98452346 1.0000\n N N11 1.0 0.2996936200000001 0.7566550800000003 0.48452346 1.0000\n N N12 1.0 0.7003063799999999 0.45696247000000006 0.015476540000000006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn10Ge4N12Xe\n_chemical_formula_sum \"Sn10 Ge4 N12 Xe1\"\n_cell_length_a 5.74280682\n_cell_length_b 7.10310896\n_cell_length_c 14.77184992\n_cell_angle_alpha 90.00000047\n_cell_angle_beta 94.04329665999998\n_cell_angle_gamma 128.20196312\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.14997854000000008 0.7895896600000001 0.97159089 1.0000\n Sn Sn2 1.0 0.85002146 0.63961112 0.52840911 1.0000\n Sn Sn3 1.0 0.85002146 0.21041034000000003 0.02840911 1.0000\n Sn Sn4 1.0 0.14997854000000005 0.3603888800000001 0.47159089000000015 1.0000\n Sn Sn5 1.0 0.26428037 0.21878159 0.68339559 1.0000\n Sn Sn6 1.0 0.7357196300000001 0.9545012200000003 0.81660441 1.0000\n Sn Sn7 1.0 0.7357196300000001 0.7812184100000001 0.31660441 1.0000\n Sn Sn8 1.0 0.26428037 0.04549878 0.18339559 1.0000\n Sn Sn9 1.0 7.732964450475153e-17 0.5991309600000001 0.7500000000000003 1.0000\n Sn Sn10 1.0 0.0 0.40086904000000007 0.25 1.0000\n Ge Ge1 1.0 0.5294827900000003 0.9747131300000004 0.5931660700000003 1.0000\n Ge Ge2 1.0 0.4705172100000003 0.4452303500000002 0.9068339300000003 1.0000\n Ge Ge3 1.0 0.4705172100000001 0.025286869999999993 0.40683393 1.0000\n Ge Ge4 1.0 0.5294827900000002 0.5547696500000002 0.09316607 1.0000\n N N1 1.0 0.7897128999999999 0.98950754 0.67336982 1.0000\n N N2 1.0 0.2102871 0.19979464 0.82663018 1.0000\n N N3 1.0 0.21028710000000006 0.010492460000000026 0.32663018000000016 1.0000\n N N4 1.0 0.7897128999999999 0.80020536 0.17336982 1.0000\n N N5 1.0 0.19377465000000024 0.8823147100000001 0.6510846000000002 1.0000\n N N6 1.0 0.80622535 0.6885400500000002 0.8489154000000003 1.0000\n N N7 1.0 0.80622535 0.11768529000000001 0.34891540000000015 1.0000\n N N8 1.0 0.19377465000000002 0.31145995 0.15108460000000004 1.0000\n N N9 1.0 0.7003063799999999 0.24334492 0.51547654 1.0000\n N N10 1.0 0.29969362 0.54303753 0.98452346 1.0000\n N N11 1.0 0.2996936200000001 0.7566550800000003 0.48452346 1.0000\n N N12 1.0 0.7003063799999999 0.45696247000000006 0.015476540000000006 1.0000\n Xe Xe1 1.0 0.20067685410000002 0.18565553918 0.22446265244000008 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a30f6b86-74c2-4a55-8942-f66b4aaef3c4", "mp_id": "mp-755923", "action_prompt": "Insert a He atom in the line between atoms at indices 14 and 11, and the inserted atom must be 1.12 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum \"Fe6 O7 F5\"\n_cell_length_a 5.67210132\n_cell_length_b 5.6721013199999994\n_cell_length_c 7.677123809999999\n_cell_angle_alpha 68.84161360999998\n_cell_angle_beta 68.84161361\n_cell_angle_gamma 69.79104959\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6991280000000004 0.6808540000000001 0.8539999999999996 1.0000\n Fe Fe2 1.0 0.3431380000000004 0.331545 0.676464 1.0000\n Fe Fe3 1.0 0.668455 0.656862 0.323536 1.0000\n Fe Fe4 1.0 0.3191460000000001 0.300872 0.146 1.0000\n Fe Fe5 1.0 0.0027670000000000437 0.9972329999999999 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.972212 0.027788 0.0 1.0000\n O O1 1.0 0.6541289999999998 0.033314999999999984 0.662905 1.0000\n O O2 1.0 0.9666850000000001 0.345871 0.337095 1.0000\n O O3 1.0 0.22227699999999997 0.228458 0.954882 1.0000\n O O4 1.0 0.771542 0.777723 0.045117999999999985 1.0000\n O O5 1.0 0.352196 0.9558050000000001 0.340038 1.0000\n O O6 1.0 0.04419500000000008 0.647804 0.6599619999999999 1.0000\n O O7 1.0 0.6771709999999999 0.322829 0.0 1.0000\n F F1 1.0 0.896048 0.891679 0.29736 1.0000\n F F2 1.0 0.5733710000000001 0.5658279999999999 0.621532 1.0000\n F F3 1.0 0.43417199999999995 0.42662900000000015 0.37846799999999986 1.0000\n F F4 1.0 0.10832100000000001 0.10395200000000003 0.70264 1.0000\n F F5 1.0 0.295046 0.704954 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O7F5He\n_chemical_formula_sum \"Fe6 O7 F5 He1\"\n_cell_length_a 5.67210132\n_cell_length_b 5.6721013199999994\n_cell_length_c 7.677123809999999\n_cell_angle_alpha 68.84161360999998\n_cell_angle_beta 68.84161361\n_cell_angle_gamma 69.79104959\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.6991280000000004 0.6808540000000001 0.8539999999999996 1.0000\n Fe Fe2 1.0 0.3431380000000004 0.331545 0.676464 1.0000\n Fe Fe3 1.0 0.668455 0.656862 0.323536 1.0000\n Fe Fe4 1.0 0.3191460000000001 0.300872 0.146 1.0000\n Fe Fe5 1.0 0.0027670000000000437 0.9972329999999999 0.4999999999999999 1.0000\n Fe Fe6 1.0 0.972212 0.027788 0.0 1.0000\n O O1 1.0 0.6541289999999998 0.033314999999999984 0.662905 1.0000\n O O2 1.0 0.9666850000000001 0.345871 0.337095 1.0000\n O O3 1.0 0.22227699999999997 0.228458 0.954882 1.0000\n O O4 1.0 0.771542 0.777723 0.045117999999999985 1.0000\n O O5 1.0 0.352196 0.9558050000000001 0.340038 1.0000\n O O6 1.0 0.04419500000000008 0.647804 0.6599619999999999 1.0000\n O O7 1.0 0.6771709999999999 0.322829 0.0 1.0000\n F F1 1.0 0.896048 0.891679 0.29736 1.0000\n F F2 1.0 0.5733710000000001 0.5658279999999999 0.621532 1.0000\n F F3 1.0 0.43417199999999995 0.42662900000000015 0.37846799999999986 1.0000\n F F4 1.0 0.10832100000000001 0.10395200000000003 0.70264 1.0000\n F F5 1.0 0.295046 0.704954 0.0 1.0000\n He He1 1.0 0.36170060000000026 0.5986183999999999 0.6369039999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a647afce-5c26-46d3-9253-af17e150b5a0", "mp_id": "mp-1195679", "action_prompt": "Insert a Db atom in the line between atoms at indices 44 and 26, and the inserted atom must be 1.88 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30\n_chemical_formula_sum \"Cs4 Th2 Si12 O30\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs4Th2Si12O30Db\n_chemical_formula_sum \"Cs4 Th2 Si12 O30 Db1\"\n_cell_length_a 7.31475292\n_cell_length_b 9.02903799\n_cell_length_c 13.67658044\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89540632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.6170848 0.2341696 0.5370644200000001 1.0000\n Cs Cs2 1.0 0.3829152 0.7658304 0.03706442000000002 1.0000\n Cs Cs3 1.0 0.72729742 0.45459483 0.8448259600000003 1.0000\n Cs Cs4 1.0 0.27270258 0.54540517 0.3448259600000001 1.0000\n Th Th1 1.0 0.12996249 0.25992598 0.6919318000000003 1.0000\n Th Th2 1.0 0.87003751 0.74007402 0.1919318 1.0000\n Si Si1 1.0 0.14191076 0.28382352 0.96257896 1.0000\n Si Si2 1.0 0.85808924 0.71617648 0.46257896 1.0000\n Si Si3 1.0 0.10632087999999999 0.63000862 0.6181008600000001 1.0000\n Si Si4 1.0 0.52368775 0.63000862 0.6181008600000001 1.0000\n Si Si5 1.0 0.8936791199999998 0.36999138 0.11810086 1.0000\n Si Si6 1.0 0.47631225 0.36999138 0.11810086 1.0000\n Si Si7 1.0 0.04718244 0.09436488 0.43748403 1.0000\n Si Si8 1.0 0.9528175599999998 0.9056351199999998 0.9374840300000001 1.0000\n Si Si9 1.0 0.6708633 0.91056767 0.7669258300000004 1.0000\n Si Si10 1.0 0.23970336999999994 0.91056767 0.7669258300000004 1.0000\n Si Si11 1.0 0.3291367 0.08943233 0.26692583 1.0000\n Si Si12 1.0 0.76029663 0.08943233 0.26692583 1.0000\n O O1 1.0 0.0010305999999999783 0.45332541 0.66435279 1.0000\n O O2 1.0 0.45229582 0.45332541 0.66435279 1.0000\n O O3 1.0 0.9989693999999998 0.54667459 0.16435279 1.0000\n O O4 1.0 0.54770418 0.54667459 0.16435279 1.0000\n O O5 1.0 0.80470482 0.08373764 0.7225524800000003 1.0000\n O O6 1.0 0.27903181 0.08373764 0.7225524800000003 1.0000\n O O7 1.0 0.1952951799999999 0.9162623599999997 0.22255248000000008 1.0000\n O O8 1.0 0.7209681899999999 0.9162623599999997 0.22255248000000008 1.0000\n O O9 1.0 0.11020976 0.22041952 0.52517597 1.0000\n O O10 1.0 0.88979024 0.77958048 0.02517597 1.0000\n O O11 1.0 0.16829309 0.33658517 0.85122549 1.0000\n O O12 1.0 0.8317069099999999 0.66341483 0.3512254900000001 1.0000\n O O13 1.0 0.10322484999999999 0.76639443 0.69389278 1.0000\n O O14 1.0 0.6631695799999998 0.76639443 0.69389278 1.0000\n O O15 1.0 0.89677515 0.23360557 0.19389278 1.0000\n O O16 1.0 0.33683042 0.23360557 0.19389278 1.0000\n O O17 1.0 0.3366687499999999 0.67333649 0.58616369 1.0000\n O O18 1.0 0.66333125 0.32666351 0.08616369 1.0000\n O O19 1.0 0.9985308799999999 0.6402394 0.5162914600000001 1.0000\n O O20 1.0 0.64170852 0.6402394 0.5162914600000001 1.0000\n O O21 1.0 0.0014691200000000165 0.3597606 0.01629146 1.0000\n O O22 1.0 0.35829147999999994 0.3597606 0.01629146 1.0000\n O O23 1.0 0.8798710999999998 0.12315191 0.37082228000000006 1.0000\n O O24 1.0 0.24327980999999996 0.12315191 0.37082228000000006 1.0000\n O O25 1.0 0.12012890000000002 0.87684809 0.87082228 1.0000\n O O26 1.0 0.7567201899999998 0.87684809 0.87082228 1.0000\n O O27 1.0 0.95520094 0.91040187 0.47816601000000014 1.0000\n O O28 1.0 0.04479906 0.08959813 0.9781660100000004 1.0000\n O O29 1.0 0.44397995 0.8879599 0.79191774 1.0000\n O O30 1.0 0.55602005 0.1120401 0.29191774 1.0000\n Db Db1 1.0 0.72113838314 0.71927675905 0.4911877689200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "486e42b3-3a4a-44c9-b2bb-f6a372f3afc0", "mp_id": "mp-1035335", "action_prompt": "Insert a Co atom in the line between atoms at indices 5 and 8, and the inserted atom must be 3.95 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14TiCuO16\n_chemical_formula_sum \"Mg14 Ti1 Cu1 O16\"\n_cell_length_a 8.57209372\n_cell_length_b 8.61892722\n_cell_length_c 4.23942272\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.24109214000000004 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.75890786 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24770183 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.75229817 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24715745000000003 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.2525822 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.75284255 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.7474178 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25052623 0.24313235 0.0 1.0000\n Mg Mg12 1.0 0.25052623 0.75686765 0.0 1.0000\n Mg Mg13 1.0 0.74947377 0.24313235 0.0 1.0000\n Mg Mg14 1.0 0.74947377 0.75686765 0.0 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.26441138 0.0 0.0 1.0000\n O O2 1.0 0.24821255000000003 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.73558862 0.0 0.0 1.0000\n O O4 1.0 0.75178745 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24816902 0.25096057 0.4999999999999999 1.0000\n O O6 1.0 0.24816902 0.7490394300000002 0.4999999999999999 1.0000\n O O7 1.0 0.75183098 0.25096057 0.4999999999999999 1.0000\n O O8 1.0 0.75183098 0.7490394300000002 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26967645 0.0 1.0000\n O O14 1.0 0.0 0.73032355 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25437228 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.74562772 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14TiCuO16Co\n_chemical_formula_sum \"Mg14 Ti1 Cu1 O16 Co1\"\n_cell_length_a 8.57209372\n_cell_length_b 8.61892722\n_cell_length_c 4.23942272\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.24109214000000004 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.75890786 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24770183 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.75229817 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.24715745000000003 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.2525822 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.75284255 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.7474178 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25052623 0.24313235 0.0 1.0000\n Mg Mg12 1.0 0.25052623 0.75686765 0.0 1.0000\n Mg Mg13 1.0 0.74947377 0.24313235 0.0 1.0000\n Mg Mg14 1.0 0.74947377 0.75686765 0.0 1.0000\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.26441138 0.0 0.0 1.0000\n O O2 1.0 0.24821255000000003 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.73558862 0.0 0.0 1.0000\n O O4 1.0 0.75178745 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24816902 0.25096057 0.4999999999999999 1.0000\n O O6 1.0 0.24816902 0.7490394300000002 0.4999999999999999 1.0000\n O O7 1.0 0.75183098 0.25096057 0.4999999999999999 1.0000\n O O8 1.0 0.75183098 0.7490394300000002 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26967645 0.0 1.0000\n O O14 1.0 0.0 0.73032355 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25437228 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.74562772 0.0 1.0000\n Co Co1 1.0 0.6461429939 0.31746982774000004 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5e6ba300-5fdc-4260-a67e-5bbbbe057396", "mp_id": "mp-569221", "action_prompt": "Insert a Li atom in the line between atoms at indices 10 and 11, and the inserted atom must be 1.04 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2C12N18\n_chemical_formula_sum \"Sm2 C12 N18\"\n_cell_length_a 7.10072599\n_cell_length_b 7.10072599\n_cell_length_c 10.592717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.80041197\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.28366600000000014 0.7163340000000004 0.75 1.0000\n Sm Sm2 1.0 0.716334 0.2836660000000001 0.25 1.0000\n C C1 1.0 0.267847 0.4417050000000001 0.25 1.0000\n C C2 1.0 0.558295 0.7321530000000004 0.25 1.0000\n C C3 1.0 0.9998069999999999 0.707945 0.054037999999999996 1.0000\n C C4 1.0 0.707945 0.999807 0.554038 1.0000\n C C5 1.0 0.4417049999999999 0.26784700000000006 0.75 1.0000\n C C6 1.0 0.00019300000000001778 0.29205500000000006 0.945962 1.0000\n C C7 1.0 0.9998069999999999 0.707945 0.445962 1.0000\n C C8 1.0 0.732153 0.558295 0.75 1.0000\n C C9 1.0 0.00019300000000001778 0.29205500000000006 0.554038 1.0000\n C C10 1.0 0.707945 0.999807 0.945962 1.0000\n C C11 1.0 0.292055 0.00019300000000000006 0.054037999999999996 1.0000\n C C12 1.0 0.292055 0.00019300000000000006 0.445962 1.0000\n N N1 1.0 0.857827 0.574871 0.100842 1.0000\n N N2 1.0 0.087564 0.352027 0.25 1.0000\n N N3 1.0 0.14217300000000002 0.42512900000000015 0.8991579999999999 1.0000\n N N4 1.0 0.857827 0.574871 0.39915799999999996 1.0000\n N N5 1.0 0.15413800000000002 0.8458620000000002 0.505441 1.0000\n N N6 1.0 0.46801600000000004 0.5319840000000001 0.25 1.0000\n N N7 1.0 0.14217300000000002 0.42512900000000015 0.600842 1.0000\n N N8 1.0 0.9124359999999999 0.6479730000000004 0.75 1.0000\n N N9 1.0 0.647973 0.9124360000000004 0.25 1.0000\n N N10 1.0 0.35202699999999987 0.087564 0.75 1.0000\n N N11 1.0 0.4251289999999998 0.142173 0.100842 1.0000\n N N12 1.0 0.845862 0.15413800000000005 0.005441 1.0000\n N N13 1.0 0.15413800000000002 0.8458620000000002 0.994559 1.0000\n N N14 1.0 0.4251289999999998 0.142173 0.39915799999999996 1.0000\n N N15 1.0 0.845862 0.15413800000000005 0.494559 1.0000\n N N16 1.0 0.531984 0.46801600000000015 0.75 1.0000\n N N17 1.0 0.574871 0.857827 0.600842 1.0000\n N N18 1.0 0.574871 0.857827 0.8991579999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2C12N18Li\n_chemical_formula_sum \"Sm2 C12 N18 Li1\"\n_cell_length_a 7.10072599\n_cell_length_b 7.10072599\n_cell_length_c 10.592717\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.80041197\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.28366600000000014 0.7163340000000004 0.75 1.0000\n Sm Sm2 1.0 0.716334 0.2836660000000001 0.25 1.0000\n C C1 1.0 0.267847 0.4417050000000001 0.25 1.0000\n C C2 1.0 0.558295 0.7321530000000004 0.25 1.0000\n C C3 1.0 0.9998069999999999 0.707945 0.054037999999999996 1.0000\n C C4 1.0 0.707945 0.999807 0.554038 1.0000\n C C5 1.0 0.4417049999999999 0.26784700000000006 0.75 1.0000\n C C6 1.0 0.00019300000000001778 0.29205500000000006 0.945962 1.0000\n C C7 1.0 0.9998069999999999 0.707945 0.445962 1.0000\n C C8 1.0 0.732153 0.558295 0.75 1.0000\n C C9 1.0 0.00019300000000001778 0.29205500000000006 0.554038 1.0000\n C C10 1.0 0.707945 0.999807 0.945962 1.0000\n C C11 1.0 0.292055 0.00019300000000000006 0.054037999999999996 1.0000\n C C12 1.0 0.292055 0.00019300000000000006 0.445962 1.0000\n N N1 1.0 0.857827 0.574871 0.100842 1.0000\n N N2 1.0 0.087564 0.352027 0.25 1.0000\n N N3 1.0 0.14217300000000002 0.42512900000000015 0.8991579999999999 1.0000\n N N4 1.0 0.857827 0.574871 0.39915799999999996 1.0000\n N N5 1.0 0.15413800000000002 0.8458620000000002 0.505441 1.0000\n N N6 1.0 0.46801600000000004 0.5319840000000001 0.25 1.0000\n N N7 1.0 0.14217300000000002 0.42512900000000015 0.600842 1.0000\n N N8 1.0 0.9124359999999999 0.6479730000000004 0.75 1.0000\n N N9 1.0 0.647973 0.9124360000000004 0.25 1.0000\n N N10 1.0 0.35202699999999987 0.087564 0.75 1.0000\n N N11 1.0 0.4251289999999998 0.142173 0.100842 1.0000\n N N12 1.0 0.845862 0.15413800000000005 0.005441 1.0000\n N N13 1.0 0.15413800000000002 0.8458620000000002 0.994559 1.0000\n N N14 1.0 0.4251289999999998 0.142173 0.39915799999999996 1.0000\n N N15 1.0 0.845862 0.15413800000000005 0.494559 1.0000\n N N16 1.0 0.531984 0.46801600000000015 0.75 1.0000\n N N17 1.0 0.574871 0.857827 0.600842 1.0000\n N N18 1.0 0.574871 0.857827 0.8991579999999999 1.0000\n Li Li1 1.0 0.10706355200000002 0.39892555200000007 0.613218524 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "538a1aca-89a3-490a-b850-be5c73bcd980", "mp_id": "mp-1522640", "action_prompt": "Insert a Bh atom in the line between atoms at indices 6 and 0, and the inserted atom must be 0.99 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaCeEuGeO6\n_chemical_formula_sum \"Ca1 Ce1 Eu1 Ge1 O6\"\n_cell_length_a 5.86875998\n_cell_length_b 5.86875998\n_cell_length_c 5.86875998\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Ge Ge1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7286475299999999 0.27135247 0.27135247 1.0000\n O O2 1.0 0.27135247 0.72864753 0.72864753 1.0000\n O O3 1.0 0.7286475300000002 0.27135246999999996 0.72864753 1.0000\n O O4 1.0 0.27135247000000007 0.72864753 0.27135247 1.0000\n O O5 1.0 0.7286475299999999 0.72864753 0.27135247 1.0000\n O O6 1.0 0.27135247000000007 0.27135246999999996 0.72864753 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaCeEuGeO6Bh\n_chemical_formula_sum \"Ca1 Ce1 Eu1 Ge1 O6 Bh1\"\n_cell_length_a 5.86875998\n_cell_length_b 5.86875998\n_cell_length_c 5.86875998\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999998 0.7499999999999999 0.75 1.0000\n Ce Ce1 1.0 0.0 0.0 0.0 1.0000\n Eu Eu1 1.0 0.25 0.25 0.25 1.0000\n Ge Ge1 1.0 0.5 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.7286475299999999 0.27135247 0.27135247 1.0000\n O O2 1.0 0.27135247 0.72864753 0.72864753 1.0000\n O O3 1.0 0.7286475300000002 0.27135246999999996 0.72864753 1.0000\n O O4 1.0 0.27135247000000007 0.72864753 0.27135247 1.0000\n O O5 1.0 0.7286475299999999 0.72864753 0.27135247 1.0000\n O O6 1.0 0.27135247000000007 0.27135246999999996 0.72864753 1.0000\n Bh Bh1 1.0 0.7358219599200001 0.43217804007999994 0.73582195992 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50ff319a-a118-43c8-ae64-018dab45f040", "mp_id": "mp-1239174", "action_prompt": "Insert a Ds atom in the line between atoms at indices 5 and 27, and the inserted atom must be 0.60 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4Cr4Cu4S16\n_chemical_formula_sum \"Ti4 Cr4 Cu4 S16\"\n_cell_length_a 5.730751\n_cell_length_b 7.036218\n_cell_length_c 11.880694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.026378000000000002 0.7500000000000001 0.24951599999999996 1.0000\n Ti Ti2 1.0 0.973622 0.25 0.750484 1.0000\n Ti Ti3 1.0 0.526378 0.25 0.250484 1.0000\n Ti Ti4 1.0 0.47362200000000004 0.7500000000000001 0.749516 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.5 0.0 1.0000\n Cu Cu1 1.0 0.89584 0.25 0.09577899999999999 1.0000\n Cu Cu2 1.0 0.10416 0.7500000000000001 0.9042209999999999 1.0000\n Cu Cu3 1.0 0.39584 0.7500000000000001 0.404221 1.0000\n Cu Cu4 1.0 0.60416 0.25 0.595779 1.0000\n S S1 1.0 0.734684 0.9869290000000003 0.169563 1.0000\n S S2 1.0 0.265316 0.013071000000000004 0.8304369999999999 1.0000\n S S3 1.0 0.234684 0.013071000000000004 0.330437 1.0000\n S S4 1.0 0.7653160000000001 0.9869290000000003 0.669563 1.0000\n S S5 1.0 0.7653160000000001 0.513071 0.669563 1.0000\n S S6 1.0 0.234684 0.48692900000000017 0.330437 1.0000\n S S7 1.0 0.265316 0.48692900000000017 0.8304369999999999 1.0000\n S S8 1.0 0.734684 0.513071 0.169563 1.0000\n S S9 1.0 0.264929 0.7500000000000001 0.083289 1.0000\n S S10 1.0 0.735071 0.25 0.916711 1.0000\n S S11 1.0 0.7649290000000001 0.25 0.41671099999999994 1.0000\n S S12 1.0 0.235071 0.7500000000000001 0.583289 1.0000\n S S13 1.0 0.283525 0.25 0.083759 1.0000\n S S14 1.0 0.716475 0.7500000000000001 0.9162409999999999 1.0000\n S S15 1.0 0.783525 0.7500000000000001 0.416241 1.0000\n S S16 1.0 0.216475 0.25 0.583759 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4Cr4Cu4S16Ds\n_chemical_formula_sum \"Ti4 Cr4 Cu4 S16 Ds1\"\n_cell_length_a 5.730751\n_cell_length_b 7.036218\n_cell_length_c 11.880694\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.026378000000000002 0.7500000000000001 0.24951599999999996 1.0000\n Ti Ti2 1.0 0.973622 0.25 0.750484 1.0000\n Ti Ti3 1.0 0.526378 0.25 0.250484 1.0000\n Ti Ti4 1.0 0.47362200000000004 0.7500000000000001 0.749516 1.0000\n Cr Cr1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cr Cr2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Cr Cr3 1.0 0.0 0.5 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.49999999999999994 0.5 0.0 1.0000\n Cu Cu1 1.0 0.89584 0.25 0.09577899999999999 1.0000\n Cu Cu2 1.0 0.10416 0.7500000000000001 0.9042209999999999 1.0000\n Cu Cu3 1.0 0.39584 0.7500000000000001 0.404221 1.0000\n Cu Cu4 1.0 0.60416 0.25 0.595779 1.0000\n S S1 1.0 0.734684 0.9869290000000003 0.169563 1.0000\n S S2 1.0 0.265316 0.013071000000000004 0.8304369999999999 1.0000\n S S3 1.0 0.234684 0.013071000000000004 0.330437 1.0000\n S S4 1.0 0.7653160000000001 0.9869290000000003 0.669563 1.0000\n S S5 1.0 0.7653160000000001 0.513071 0.669563 1.0000\n S S6 1.0 0.234684 0.48692900000000017 0.330437 1.0000\n S S7 1.0 0.265316 0.48692900000000017 0.8304369999999999 1.0000\n S S8 1.0 0.734684 0.513071 0.169563 1.0000\n S S9 1.0 0.264929 0.7500000000000001 0.083289 1.0000\n S S10 1.0 0.735071 0.25 0.916711 1.0000\n S S11 1.0 0.7649290000000001 0.25 0.41671099999999994 1.0000\n S S12 1.0 0.235071 0.7500000000000001 0.583289 1.0000\n S S13 1.0 0.283525 0.25 0.083759 1.0000\n S S14 1.0 0.716475 0.7500000000000001 0.9162409999999999 1.0000\n S S15 1.0 0.783525 0.7500000000000001 0.416241 1.0000\n S S16 1.0 0.216475 0.25 0.583759 1.0000\n Ds Ds1 1.0 0.0545517 0.063 0.521107268 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8a8a8ef7-63a1-4fac-b836-a03dd91f2528", "mp_id": "mp-29429", "action_prompt": "Insert a Ba atom in the line between atoms at indices 32 and 21, and the inserted atom must be 1.81 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te8C8F24\n_chemical_formula_sum \"Te8 C8 F24\"\n_cell_length_a 11.794863\n_cell_length_b 7.034608\n_cell_length_c 10.44832753\n_cell_angle_alpha 79.14750964\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.09691899999999999 0.9940500000000001 0.8002459999999998 1.0000\n Te Te2 1.0 0.596919 0.005949999999999994 0.699754 1.0000\n Te Te3 1.0 0.9030809999999998 0.005950000000000002 0.199754 1.0000\n Te Te4 1.0 0.40308099999999997 0.99405 0.30024599999999996 1.0000\n Te Te5 1.0 0.143624 0.7477160000000004 0.024138 1.0000\n Te Te6 1.0 0.643624 0.25228400000000006 0.475862 1.0000\n Te Te7 1.0 0.856376 0.252284 0.975862 1.0000\n Te Te8 1.0 0.3563759999999999 0.7477160000000004 0.524138 1.0000\n C C1 1.0 0.22278699999999996 0.5762210000000003 0.44549699999999987 1.0000\n C C2 1.0 0.967308 0.809863 0.728692 1.0000\n C C3 1.0 0.467308 0.190137 0.771308 1.0000\n C C4 1.0 0.032692 0.190137 0.271308 1.0000\n C C5 1.0 0.532692 0.809863 0.228692 1.0000\n C C6 1.0 0.277213 0.5762210000000003 0.9454969999999999 1.0000\n C C7 1.0 0.777213 0.4237790000000001 0.5545029999999999 1.0000\n C C8 1.0 0.7227869999999997 0.423779 0.054503 1.0000\n F F1 1.0 0.8772569999999997 0.771073 0.811269 1.0000\n F F2 1.0 0.5729679999999999 0.904258 0.11157999999999998 1.0000\n F F3 1.0 0.072968 0.095742 0.38842 1.0000\n F F4 1.0 0.42703199999999997 0.09574200000000001 0.88842 1.0000\n F F5 1.0 0.263157 0.477068 0.354589 1.0000\n F F6 1.0 0.763157 0.5229320000000003 0.145411 1.0000\n F F7 1.0 0.736843 0.5229320000000003 0.645411 1.0000\n F F8 1.0 0.23684299999999997 0.47706800000000005 0.8545889999999998 1.0000\n F F9 1.0 0.18092499999999995 0.4433639999999999 0.546538 1.0000\n F F10 1.0 0.6809249999999999 0.556636 0.953462 1.0000\n F F11 1.0 0.819075 0.556636 0.453462 1.0000\n F F12 1.0 0.319075 0.443364 0.04653799999999999 1.0000\n F F13 1.0 0.13400799999999996 0.6848590000000001 0.389358 1.0000\n F F14 1.0 0.634008 0.31514100000000017 0.110642 1.0000\n F F15 1.0 0.865992 0.31514100000000017 0.610642 1.0000\n F F16 1.0 0.365992 0.6848590000000002 0.8893579999999999 1.0000\n F F17 1.0 0.9270319999999999 0.904258 0.61158 1.0000\n F F18 1.0 0.622743 0.771073 0.311269 1.0000\n F F19 1.0 0.122743 0.22892700000000005 0.18873099999999998 1.0000\n F F20 1.0 0.377257 0.22892700000000005 0.688731 1.0000\n F F21 1.0 0.4903029999999998 0.636981 0.21117499999999997 1.0000\n F F22 1.0 0.9903029999999999 0.363019 0.288825 1.0000\n F F23 1.0 0.5096969999999998 0.3630189999999999 0.788825 1.0000\n F F24 1.0 0.009696999999999999 0.636981 0.711175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te8C8F24Ba\n_chemical_formula_sum \"Te8 C8 F24 Ba1\"\n_cell_length_a 11.794863\n_cell_length_b 7.034608\n_cell_length_c 10.44832753\n_cell_angle_alpha 79.14750964\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.09691899999999999 0.9940500000000001 0.8002459999999998 1.0000\n Te Te2 1.0 0.596919 0.005949999999999994 0.699754 1.0000\n Te Te3 1.0 0.9030809999999998 0.005950000000000002 0.199754 1.0000\n Te Te4 1.0 0.40308099999999997 0.99405 0.30024599999999996 1.0000\n Te Te5 1.0 0.143624 0.7477160000000004 0.024138 1.0000\n Te Te6 1.0 0.643624 0.25228400000000006 0.475862 1.0000\n Te Te7 1.0 0.856376 0.252284 0.975862 1.0000\n Te Te8 1.0 0.3563759999999999 0.7477160000000004 0.524138 1.0000\n C C1 1.0 0.22278699999999996 0.5762210000000003 0.44549699999999987 1.0000\n C C2 1.0 0.967308 0.809863 0.728692 1.0000\n C C3 1.0 0.467308 0.190137 0.771308 1.0000\n C C4 1.0 0.032692 0.190137 0.271308 1.0000\n C C5 1.0 0.532692 0.809863 0.228692 1.0000\n C C6 1.0 0.277213 0.5762210000000003 0.9454969999999999 1.0000\n C C7 1.0 0.777213 0.4237790000000001 0.5545029999999999 1.0000\n C C8 1.0 0.7227869999999997 0.423779 0.054503 1.0000\n F F1 1.0 0.8772569999999997 0.771073 0.811269 1.0000\n F F2 1.0 0.5729679999999999 0.904258 0.11157999999999998 1.0000\n F F3 1.0 0.072968 0.095742 0.38842 1.0000\n F F4 1.0 0.42703199999999997 0.09574200000000001 0.88842 1.0000\n F F5 1.0 0.263157 0.477068 0.354589 1.0000\n F F6 1.0 0.763157 0.5229320000000003 0.145411 1.0000\n F F7 1.0 0.736843 0.5229320000000003 0.645411 1.0000\n F F8 1.0 0.23684299999999997 0.47706800000000005 0.8545889999999998 1.0000\n F F9 1.0 0.18092499999999995 0.4433639999999999 0.546538 1.0000\n F F10 1.0 0.6809249999999999 0.556636 0.953462 1.0000\n F F11 1.0 0.819075 0.556636 0.453462 1.0000\n F F12 1.0 0.319075 0.443364 0.04653799999999999 1.0000\n F F13 1.0 0.13400799999999996 0.6848590000000001 0.389358 1.0000\n F F14 1.0 0.634008 0.31514100000000017 0.110642 1.0000\n F F15 1.0 0.865992 0.31514100000000017 0.610642 1.0000\n F F16 1.0 0.365992 0.6848590000000002 0.8893579999999999 1.0000\n F F17 1.0 0.9270319999999999 0.904258 0.61158 1.0000\n F F18 1.0 0.622743 0.771073 0.311269 1.0000\n F F19 1.0 0.122743 0.22892700000000005 0.18873099999999998 1.0000\n F F20 1.0 0.377257 0.22892700000000005 0.688731 1.0000\n F F21 1.0 0.4903029999999998 0.636981 0.21117499999999997 1.0000\n F F22 1.0 0.9903029999999999 0.363019 0.288825 1.0000\n F F23 1.0 0.5096969999999998 0.3630189999999999 0.788825 1.0000\n F F24 1.0 0.009696999999999999 0.636981 0.711175 1.0000\n Ba Ba1 1.0 0.8799998749999999 0.794817438 0.477789497 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2d3dcadb-6ae0-4fda-8d3c-a1556361f152", "mp_id": "mp-1022061", "action_prompt": "Insert a Cd atom in the line between atoms at indices 14 and 7, and the inserted atom must be 1.03 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Mg12Ni2\n_chemical_formula_sum \"La2 Mg12 Ni2\"\n_cell_length_a 4.834803\n_cell_length_b 6.266038\n_cell_length_c 12.206856\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.20385600000000006 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.7038560000000001 1.0000\n Mg Mg1 1.0 0.0 0.756091 0.056573 1.0000\n Mg Mg2 1.0 0.0 0.243909 0.056573 1.0000\n Mg Mg3 1.0 0.0 0.0 0.312317 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.25235 0.428208 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.74765 0.428208 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.150455 1.0000\n Mg Mg7 1.0 0.0 0.256091 0.556573 1.0000\n Mg Mg8 1.0 0.0 0.743909 0.556573 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.812317 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.75235 0.9282080000000001 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.24765 0.9282080000000001 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999994 0.650455 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.36381 1.0000\n Ni Ni2 1.0 0.0 0.0 0.8638100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Mg12Ni2Cd\n_chemical_formula_sum \"La2 Mg12 Ni2 Cd1\"\n_cell_length_a 4.834803\n_cell_length_b 6.266038\n_cell_length_c 12.206856\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.49999999999999994 0.49999999999999994 0.20385600000000006 1.0000\n La La2 1.0 0.49999999999999994 0.0 0.7038560000000001 1.0000\n Mg Mg1 1.0 0.0 0.756091 0.056573 1.0000\n Mg Mg2 1.0 0.0 0.243909 0.056573 1.0000\n Mg Mg3 1.0 0.0 0.0 0.312317 1.0000\n Mg Mg4 1.0 0.49999999999999994 0.25235 0.428208 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.74765 0.428208 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.0 0.150455 1.0000\n Mg Mg7 1.0 0.0 0.256091 0.556573 1.0000\n Mg Mg8 1.0 0.0 0.743909 0.556573 1.0000\n Mg Mg9 1.0 0.0 0.49999999999999994 0.812317 1.0000\n Mg Mg10 1.0 0.49999999999999994 0.75235 0.9282080000000001 1.0000\n Mg Mg11 1.0 0.49999999999999994 0.24765 0.9282080000000001 1.0000\n Mg Mg12 1.0 0.49999999999999994 0.49999999999999994 0.650455 1.0000\n Ni Ni1 1.0 0.0 0.49999999999999994 0.36381 1.0000\n Ni Ni2 1.0 0.0 0.0 0.8638100000000001 1.0000\n Cd Cd1 1.0 0.10899999999999999 0.39099999999999996 0.31729861000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a5116a2-2fa6-4a7a-a982-3877ed07236f", "mp_id": "mp-866339", "action_prompt": "Insert a Po atom in the line between atoms at indices 24 and 6, and the inserted atom must be 3.84 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd4P8O24\n_chemical_formula_sum \"Cd4 P8 O24\"\n_cell_length_a 7.57599934\n_cell_length_b 7.575999340000001\n_cell_length_c 10.44956844\n_cell_angle_alpha 65.96801028\n_cell_angle_beta 65.96801028\n_cell_angle_gamma 69.68253712999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.96427835 0.035721650000000015 0.25 1.0000\n Cd Cd2 1.0 0.035721650000000035 0.9642783499999998 0.75 1.0000\n Cd Cd3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd4 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.27981799999999996 0.74013233 0.02092689 1.0000\n P P2 1.0 0.25986767 0.720182 0.4790731100000001 1.0000\n P P3 1.0 0.7201819999999999 0.2598676699999999 0.9790731100000001 1.0000\n P P4 1.0 0.74013233 0.279818 0.52092689 1.0000\n P P5 1.0 0.30978339 0.31273583 0.19161032 1.0000\n P P6 1.0 0.6872641700000001 0.69021661 0.30838968 1.0000\n P P7 1.0 0.6902166100000003 0.6872641700000001 0.80838968 1.0000\n P P8 1.0 0.31273583 0.30978339000000005 0.69161032 1.0000\n O O1 1.0 0.18969394000000003 0.91356205 0.07381615 1.0000\n O O2 1.0 0.08643794999999994 0.81030606 0.42618385 1.0000\n O O3 1.0 0.8103060600000003 0.08643794999999996 0.9261838500000001 1.0000\n O O4 1.0 0.91356205 0.18969394 0.57381615 1.0000\n O O5 1.0 0.20050893000000009 0.71854311 0.9186105 1.0000\n O O6 1.0 0.2814568899999998 0.7994910700000002 0.5813895 1.0000\n O O7 1.0 0.79949107 0.28145689 0.0813895 1.0000\n O O8 1.0 0.71854311 0.20050893000000006 0.4186105 1.0000\n O O9 1.0 0.4883826699999999 0.27060778 0.05198158 1.0000\n O O10 1.0 0.7293922199999999 0.51161733 0.44801842 1.0000\n O O11 1.0 0.51161733 0.72939222 0.94801842 1.0000\n O O12 1.0 0.27060777999999996 0.48838267 0.55198158 1.0000\n O O13 1.0 0.27562868 0.54483052 0.16069148 1.0000\n O O14 1.0 0.45516947999999996 0.72437132 0.33930852 1.0000\n O O15 1.0 0.72437132 0.45516948000000007 0.83930852 1.0000\n O O16 1.0 0.54483052 0.27562868 0.66069148 1.0000\n O O17 1.0 0.35761221000000026 0.20689579 0.32982282 1.0000\n O O18 1.0 0.7931042099999999 0.64238779 0.17017718 1.0000\n O O19 1.0 0.6423877899999999 0.79310421 0.67017718 1.0000\n O O20 1.0 0.20689578999999997 0.35761221000000004 0.82982282 1.0000\n O O21 1.0 0.13412701999999996 0.2787300100000001 0.17937002 1.0000\n O O22 1.0 0.72126999 0.86587298 0.32062998 1.0000\n O O23 1.0 0.86587298 0.7212699900000001 0.82062998 1.0000\n O O24 1.0 0.27873001000000003 0.13412702 0.67937002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd4P8O24Po\n_chemical_formula_sum \"Cd4 P8 O24 Po1\"\n_cell_length_a 7.57599934\n_cell_length_b 7.575999340000001\n_cell_length_c 10.44956844\n_cell_angle_alpha 65.96801028\n_cell_angle_beta 65.96801028\n_cell_angle_gamma 69.68253712999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.96427835 0.035721650000000015 0.25 1.0000\n Cd Cd2 1.0 0.035721650000000035 0.9642783499999998 0.75 1.0000\n Cd Cd3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Cd Cd4 1.0 0.5000000000000001 0.0 0.4999999999999999 1.0000\n P P1 1.0 0.27981799999999996 0.74013233 0.02092689 1.0000\n P P2 1.0 0.25986767 0.720182 0.4790731100000001 1.0000\n P P3 1.0 0.7201819999999999 0.2598676699999999 0.9790731100000001 1.0000\n P P4 1.0 0.74013233 0.279818 0.52092689 1.0000\n P P5 1.0 0.30978339 0.31273583 0.19161032 1.0000\n P P6 1.0 0.6872641700000001 0.69021661 0.30838968 1.0000\n P P7 1.0 0.6902166100000003 0.6872641700000001 0.80838968 1.0000\n P P8 1.0 0.31273583 0.30978339000000005 0.69161032 1.0000\n O O1 1.0 0.18969394000000003 0.91356205 0.07381615 1.0000\n O O2 1.0 0.08643794999999994 0.81030606 0.42618385 1.0000\n O O3 1.0 0.8103060600000003 0.08643794999999996 0.9261838500000001 1.0000\n O O4 1.0 0.91356205 0.18969394 0.57381615 1.0000\n O O5 1.0 0.20050893000000009 0.71854311 0.9186105 1.0000\n O O6 1.0 0.2814568899999998 0.7994910700000002 0.5813895 1.0000\n O O7 1.0 0.79949107 0.28145689 0.0813895 1.0000\n O O8 1.0 0.71854311 0.20050893000000006 0.4186105 1.0000\n O O9 1.0 0.4883826699999999 0.27060778 0.05198158 1.0000\n O O10 1.0 0.7293922199999999 0.51161733 0.44801842 1.0000\n O O11 1.0 0.51161733 0.72939222 0.94801842 1.0000\n O O12 1.0 0.27060777999999996 0.48838267 0.55198158 1.0000\n O O13 1.0 0.27562868 0.54483052 0.16069148 1.0000\n O O14 1.0 0.45516947999999996 0.72437132 0.33930852 1.0000\n O O15 1.0 0.72437132 0.45516948000000007 0.83930852 1.0000\n O O16 1.0 0.54483052 0.27562868 0.66069148 1.0000\n O O17 1.0 0.35761221000000026 0.20689579 0.32982282 1.0000\n O O18 1.0 0.7931042099999999 0.64238779 0.17017718 1.0000\n O O19 1.0 0.6423877899999999 0.79310421 0.67017718 1.0000\n O O20 1.0 0.20689578999999997 0.35761221000000004 0.82982282 1.0000\n O O21 1.0 0.13412701999999996 0.2787300100000001 0.17937002 1.0000\n O O22 1.0 0.72126999 0.86587298 0.32062998 1.0000\n O O23 1.0 0.86587298 0.7212699900000001 0.82062998 1.0000\n O O24 1.0 0.27873001000000003 0.13412702 0.67937002 1.0000\n Po Po1 1.0 0.4530054546799999 0.43113034285000007 0.48722575037 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b9ec4f71-20ed-4546-bced-e04391692234", "mp_id": "mp-849652", "action_prompt": "Insert a Er atom in the line between atoms at indices 11 and 2, and the inserted atom must be 1.46 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Ti2Cu3O10\n_chemical_formula_sum \"Li3 Ti2 Cu3 O10\"\n_cell_length_a 5.13238304\n_cell_length_b 5.31639157\n_cell_length_c 7.72914503\n_cell_angle_alpha 108.38343907\n_cell_angle_beta 98.14914850000001\n_cell_angle_gamma 104.26349796\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.207526 0.910339 0.385016 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Li Li3 1.0 0.7924739999999999 0.08966099999999999 0.614984 1.0000\n Ti Ti1 1.0 0.12337999999999993 0.6984359999999997 0.689631 1.0000\n Ti Ti2 1.0 0.87662 0.301564 0.310369 1.0000\n Cu Cu1 1.0 4.326345153791002e-17 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.703532 0.87551 0.908436 1.0000\n Cu Cu3 1.0 0.296468 0.12448999999999998 0.091564 1.0000\n O O1 1.0 0.04725299999999996 0.051417 0.843703 1.0000\n O O2 1.0 0.315237 0.735266 0.952011 1.0000\n O O3 1.0 0.10025799999999997 0.315162 0.531801 1.0000\n O O4 1.0 0.202073 0.4783039999999999 0.212137 1.0000\n O O5 1.0 0.47072499999999995 0.852294 0.663861 1.0000\n O O6 1.0 0.5292749999999999 0.14770599999999995 0.336139 1.0000\n O O7 1.0 0.7979269999999999 0.521696 0.787863 1.0000\n O O8 1.0 0.899742 0.6848379999999998 0.468199 1.0000\n O O9 1.0 0.684763 0.264734 0.04798899999999999 1.0000\n O O10 1.0 0.952747 0.9485819999999999 0.156297 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Ti2Cu3O10Er\n_chemical_formula_sum \"Li3 Ti2 Cu3 O10 Er1\"\n_cell_length_a 5.13238304\n_cell_length_b 5.31639157\n_cell_length_c 7.72914503\n_cell_angle_alpha 108.38343907\n_cell_angle_beta 98.14914850000001\n_cell_angle_gamma 104.26349796\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.207526 0.910339 0.385016 1.0000\n Li Li2 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Li Li3 1.0 0.7924739999999999 0.08966099999999999 0.614984 1.0000\n Ti Ti1 1.0 0.12337999999999993 0.6984359999999997 0.689631 1.0000\n Ti Ti2 1.0 0.87662 0.301564 0.310369 1.0000\n Cu Cu1 1.0 4.326345153791002e-17 0.4999999999999998 0.0 1.0000\n Cu Cu2 1.0 0.703532 0.87551 0.908436 1.0000\n Cu Cu3 1.0 0.296468 0.12448999999999998 0.091564 1.0000\n O O1 1.0 0.04725299999999996 0.051417 0.843703 1.0000\n O O2 1.0 0.315237 0.735266 0.952011 1.0000\n O O3 1.0 0.10025799999999997 0.315162 0.531801 1.0000\n O O4 1.0 0.202073 0.4783039999999999 0.212137 1.0000\n O O5 1.0 0.47072499999999995 0.852294 0.663861 1.0000\n O O6 1.0 0.5292749999999999 0.14770599999999995 0.336139 1.0000\n O O7 1.0 0.7979269999999999 0.521696 0.787863 1.0000\n O O8 1.0 0.899742 0.6848379999999998 0.468199 1.0000\n O O9 1.0 0.684763 0.264734 0.04798899999999999 1.0000\n O O10 1.0 0.952747 0.9485819999999999 0.156297 1.0000\n Er Er1 1.0 0.36561407700000004 0.3706498889999999 0.323725619 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6d0ef2ab-7623-4824-88d4-25853072af9a", "mp_id": "mp-2228508", "action_prompt": "Insert a Pb atom in the line between atoms at indices 0 and 10, and the inserted atom must be 1.64 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn4FeO8\n_chemical_formula_sum \"Mg1 Mn4 Fe1 O8\"\n_cell_length_a 6.17323916\n_cell_length_b 6.168942360000001\n_cell_length_c 6.27863278\n_cell_angle_alpha 84.22881575\n_cell_angle_beta 57.969734389999985\n_cell_angle_gamma 55.74491367000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.28172299999999995 0.838789 0.558726 1.0000\n Mn Mn1 1.0 0.994229 0.494097 0.500502 1.0000\n Mn Mn2 1.0 0.9575410000000002 0.03939499999999999 0.082008 1.0000\n Mn Mn3 1.0 0.515974 0.0021239999999999727 0.982647 1.0000\n Mn Mn4 1.0 0.02009000000000007 0.4980289999999999 0.982667 1.0000\n Fe Fe1 1.0 0.4973980000000001 0.4943249999999999 0.9976499999999999 1.0000\n O O1 1.0 0.476312 0.28338499999999994 0.807637 1.0000\n O O2 1.0 0.9748970000000001 0.239837 0.782769 1.0000\n O O3 1.0 0.4586940000000001 0.7565319999999998 0.782217 1.0000\n O O4 1.0 0.9855100000000001 0.733818 0.748952 1.0000\n O O5 1.0 0.043553000000000036 0.260274 0.217571 1.0000\n O O6 1.0 0.504709 0.253343 0.22805999999999998 1.0000\n O O7 1.0 0.026051999999999992 0.732316 0.22783999999999996 1.0000\n O O8 1.0 0.544567 0.717485 0.173671 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn4FeO8Pb\n_chemical_formula_sum \"Mg1 Mn4 Fe1 O8 Pb1\"\n_cell_length_a 6.17323916\n_cell_length_b 6.168942360000001\n_cell_length_c 6.27863278\n_cell_angle_alpha 84.22881575\n_cell_angle_beta 57.969734389999985\n_cell_angle_gamma 55.74491367000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.28172299999999995 0.838789 0.558726 1.0000\n Mn Mn1 1.0 0.994229 0.494097 0.500502 1.0000\n Mn Mn2 1.0 0.9575410000000002 0.03939499999999999 0.082008 1.0000\n Mn Mn3 1.0 0.515974 0.0021239999999999727 0.982647 1.0000\n Mn Mn4 1.0 0.02009000000000007 0.4980289999999999 0.982667 1.0000\n Fe Fe1 1.0 0.4973980000000001 0.4943249999999999 0.9976499999999999 1.0000\n O O1 1.0 0.476312 0.28338499999999994 0.807637 1.0000\n O O2 1.0 0.9748970000000001 0.239837 0.782769 1.0000\n O O3 1.0 0.4586940000000001 0.7565319999999998 0.782217 1.0000\n O O4 1.0 0.9855100000000001 0.733818 0.748952 1.0000\n O O5 1.0 0.043553000000000036 0.260274 0.217571 1.0000\n O O6 1.0 0.504709 0.253343 0.22805999999999998 1.0000\n O O7 1.0 0.026051999999999992 0.732316 0.22783999999999996 1.0000\n O O8 1.0 0.544567 0.717485 0.173671 1.0000\n Pb Pb1 1.0 0.2107483400000001 0.6663915300000001 0.4570618099999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7812af3d-9535-448b-ac18-68520f2c3250", "mp_id": "mp-731924", "action_prompt": "Insert a Sn atom in the line between atoms at indices 33 and 2, and the inserted atom must be 4.31 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P4H20N4O24\n_chemical_formula_sum \"V4 P4 H20 N4 O24\"\n_cell_length_a 6.879497\n_cell_length_b 9.163433\n_cell_length_c 9.663734\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47249199999999997 0.509775 0.020618 1.0000\n V V2 1.0 0.527508 0.490225 0.520618 1.0000\n V V3 1.0 0.027508 0.509775 0.520618 1.0000\n V V4 1.0 0.972492 0.490225 0.020618 1.0000\n P P1 1.0 0.205855 0.796181 0.953349 1.0000\n P P2 1.0 0.794145 0.203819 0.45334900000000006 1.0000\n P P3 1.0 0.294145 0.796181 0.45334900000000006 1.0000\n P P4 1.0 0.705855 0.203819 0.953349 1.0000\n H H1 1.0 0.851352 0.836742 0.737511 1.0000\n H H2 1.0 0.148648 0.163258 0.237511 1.0000\n H H3 1.0 0.648648 0.836742 0.237511 1.0000\n H H4 1.0 0.35135199999999994 0.163258 0.737511 1.0000\n H H5 1.0 0.6670319999999997 0.890925 0.8374860000000001 1.0000\n H H6 1.0 0.332968 0.109075 0.337486 1.0000\n H H7 1.0 0.8329679999999997 0.890925 0.337486 1.0000\n H H8 1.0 0.167032 0.109075 0.8374860000000001 1.0000\n H H9 1.0 0.6753249999999998 0.758791 0.391343 1.0000\n H H10 1.0 0.3246749999999999 0.24120899999999998 0.891343 1.0000\n H H11 1.0 0.8246749999999997 0.758791 0.891343 1.0000\n H H12 1.0 0.17532499999999995 0.24120899999999998 0.391343 1.0000\n H H13 1.0 0.6624879999999996 0.720876 0.767256 1.0000\n H H14 1.0 0.337512 0.27912400000000004 0.267256 1.0000\n H H15 1.0 0.8375119999999998 0.720876 0.267256 1.0000\n H H16 1.0 0.162488 0.27912400000000004 0.767256 1.0000\n H H17 1.0 0.258298 0.887212 0.163609 1.0000\n H H18 1.0 0.741702 0.112788 0.663609 1.0000\n H H19 1.0 0.241702 0.887212 0.663609 1.0000\n H H20 1.0 0.758298 0.112788 0.163609 1.0000\n N N1 1.0 0.748344 0.802297 0.807259 1.0000\n N N2 1.0 0.251656 0.197703 0.307259 1.0000\n N N3 1.0 0.751656 0.802297 0.307259 1.0000\n N N4 1.0 0.24834399999999993 0.197703 0.807259 1.0000\n O O1 1.0 0.219036 0.454167 0.9679129999999999 1.0000\n O O2 1.0 0.7809639999999998 0.545833 0.467913 1.0000\n O O3 1.0 0.28096399999999994 0.454167 0.467913 1.0000\n O O4 1.0 0.7190359999999997 0.545833 0.9679129999999999 1.0000\n O O5 1.0 0.02613 0.700302 0.994319 1.0000\n O O6 1.0 0.9738699999999997 0.299698 0.494319 1.0000\n O O7 1.0 0.47386999999999985 0.700302 0.494319 1.0000\n O O8 1.0 0.52613 0.299698 0.994319 1.0000\n O O9 1.0 0.396206 0.704405 0.958612 1.0000\n O O10 1.0 0.603794 0.295595 0.458612 1.0000\n O O11 1.0 0.10379399999999997 0.704405 0.458612 1.0000\n O O12 1.0 0.8962059999999998 0.295595 0.958612 1.0000\n O O13 1.0 0.222183 0.920578 0.066173 1.0000\n O O14 1.0 0.777817 0.079422 0.566173 1.0000\n O O15 1.0 0.2778169999999999 0.920578 0.566173 1.0000\n O O16 1.0 0.722183 0.079422 0.066173 1.0000\n O O17 1.0 0.47057 0.519596 0.188886 1.0000\n O O18 1.0 0.5294299999999998 0.480404 0.688886 1.0000\n O O19 1.0 0.02942999999999999 0.519596 0.688886 1.0000\n O O20 1.0 0.97057 0.480404 0.188886 1.0000\n O O21 1.0 0.172173 0.871446 0.816107 1.0000\n O O22 1.0 0.8278269999999999 0.128554 0.316107 1.0000\n O O23 1.0 0.327827 0.871446 0.316107 1.0000\n O O24 1.0 0.6721729999999997 0.128554 0.816107 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P4H20N4O24Sn\n_chemical_formula_sum \"V4 P4 H20 N4 O24 Sn1\"\n_cell_length_a 6.879497\n_cell_length_b 9.163433\n_cell_length_c 9.663734\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47249199999999997 0.509775 0.020618 1.0000\n V V2 1.0 0.527508 0.490225 0.520618 1.0000\n V V3 1.0 0.027508 0.509775 0.520618 1.0000\n V V4 1.0 0.972492 0.490225 0.020618 1.0000\n P P1 1.0 0.205855 0.796181 0.953349 1.0000\n P P2 1.0 0.794145 0.203819 0.45334900000000006 1.0000\n P P3 1.0 0.294145 0.796181 0.45334900000000006 1.0000\n P P4 1.0 0.705855 0.203819 0.953349 1.0000\n H H1 1.0 0.851352 0.836742 0.737511 1.0000\n H H2 1.0 0.148648 0.163258 0.237511 1.0000\n H H3 1.0 0.648648 0.836742 0.237511 1.0000\n H H4 1.0 0.35135199999999994 0.163258 0.737511 1.0000\n H H5 1.0 0.6670319999999997 0.890925 0.8374860000000001 1.0000\n H H6 1.0 0.332968 0.109075 0.337486 1.0000\n H H7 1.0 0.8329679999999997 0.890925 0.337486 1.0000\n H H8 1.0 0.167032 0.109075 0.8374860000000001 1.0000\n H H9 1.0 0.6753249999999998 0.758791 0.391343 1.0000\n H H10 1.0 0.3246749999999999 0.24120899999999998 0.891343 1.0000\n H H11 1.0 0.8246749999999997 0.758791 0.891343 1.0000\n H H12 1.0 0.17532499999999995 0.24120899999999998 0.391343 1.0000\n H H13 1.0 0.6624879999999996 0.720876 0.767256 1.0000\n H H14 1.0 0.337512 0.27912400000000004 0.267256 1.0000\n H H15 1.0 0.8375119999999998 0.720876 0.267256 1.0000\n H H16 1.0 0.162488 0.27912400000000004 0.767256 1.0000\n H H17 1.0 0.258298 0.887212 0.163609 1.0000\n H H18 1.0 0.741702 0.112788 0.663609 1.0000\n H H19 1.0 0.241702 0.887212 0.663609 1.0000\n H H20 1.0 0.758298 0.112788 0.163609 1.0000\n N N1 1.0 0.748344 0.802297 0.807259 1.0000\n N N2 1.0 0.251656 0.197703 0.307259 1.0000\n N N3 1.0 0.751656 0.802297 0.307259 1.0000\n N N4 1.0 0.24834399999999993 0.197703 0.807259 1.0000\n O O1 1.0 0.219036 0.454167 0.9679129999999999 1.0000\n O O2 1.0 0.7809639999999998 0.545833 0.467913 1.0000\n O O3 1.0 0.28096399999999994 0.454167 0.467913 1.0000\n O O4 1.0 0.7190359999999997 0.545833 0.9679129999999999 1.0000\n O O5 1.0 0.02613 0.700302 0.994319 1.0000\n O O6 1.0 0.9738699999999997 0.299698 0.494319 1.0000\n O O7 1.0 0.47386999999999985 0.700302 0.494319 1.0000\n O O8 1.0 0.52613 0.299698 0.994319 1.0000\n O O9 1.0 0.396206 0.704405 0.958612 1.0000\n O O10 1.0 0.603794 0.295595 0.458612 1.0000\n O O11 1.0 0.10379399999999997 0.704405 0.458612 1.0000\n O O12 1.0 0.8962059999999998 0.295595 0.958612 1.0000\n O O13 1.0 0.222183 0.920578 0.066173 1.0000\n O O14 1.0 0.777817 0.079422 0.566173 1.0000\n O O15 1.0 0.2778169999999999 0.920578 0.566173 1.0000\n O O16 1.0 0.722183 0.079422 0.066173 1.0000\n O O17 1.0 0.47057 0.519596 0.188886 1.0000\n O O18 1.0 0.5294299999999998 0.480404 0.688886 1.0000\n O O19 1.0 0.02942999999999999 0.519596 0.688886 1.0000\n O O20 1.0 0.97057 0.480404 0.188886 1.0000\n O O21 1.0 0.172173 0.871446 0.816107 1.0000\n O O22 1.0 0.8278269999999999 0.128554 0.316107 1.0000\n O O23 1.0 0.327827 0.871446 0.316107 1.0000\n O O24 1.0 0.6721729999999997 0.128554 0.816107 1.0000\n Sn Sn1 1.0 0.15936279999999994 0.51608515 0.5113946250000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e29c456-5d13-463e-8116-044fe78c19b3", "mp_id": "mp-532384", "action_prompt": "Insert a Rf atom in the line between atoms at indices 33 and 73, and the inserted atom must be 2.14 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy16Ti16O56\n_chemical_formula_sum \"Dy16 Ti16 O56\"\n_cell_length_a 7.24247993\n_cell_length_b 7.242479929999999\n_cell_length_c 23.77533748\n_cell_angle_alpha 80.77355742\n_cell_angle_beta 80.77355742\n_cell_angle_gamma 59.605854029999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8662130000000001 0.36060000000000003 0.8706359999999999 1.0000\n Dy Dy2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Dy Dy3 1.0 0.3605999999999999 0.866213 0.8706359999999999 1.0000\n Dy Dy4 1.0 0.133787 0.6394 0.129364 1.0000\n Dy Dy5 1.0 0.859477 0.8594769999999999 0.886927 1.0000\n Dy Dy6 1.0 0.6394000000000001 0.13378699999999996 0.129364 1.0000\n Dy Dy7 1.0 0.87419 0.87419 0.375579 1.0000\n Dy Dy8 1.0 4.333417709717088e-17 3.5543558705323276e-17 0.49999999999999983 1.0000\n Dy Dy9 1.0 0.375427 0.874963 0.37572 1.0000\n Dy Dy10 1.0 0.7433140000000001 0.7433140000000001 0.250177 1.0000\n Dy Dy11 1.0 0.140523 0.140523 0.11307299999999999 1.0000\n Dy Dy12 1.0 0.874963 0.375427 0.37572 1.0000\n Dy Dy13 1.0 0.6245729999999999 0.12503700000000006 0.6242799999999998 1.0000\n Dy Dy14 1.0 0.25668599999999986 0.256686 0.749823 1.0000\n Dy Dy15 1.0 0.12580999999999995 0.12581000000000006 0.6244209999999999 1.0000\n Dy Dy16 1.0 0.12503699999999987 0.6245730000000003 0.6242799999999998 1.0000\n Ti Ti1 1.0 0.37200300000000014 0.37200299999999986 0.868902 1.0000\n Ti Ti2 1.0 0.627997 0.627997 0.13109799999999996 1.0000\n Ti Ti3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.24953799999999998 0.763862 0.24846699999999997 1.0000\n Ti Ti7 1.0 0.2601339999999999 0.260134 0.24885 1.0000\n Ti Ti8 1.0 0.4999999999999999 3.5543558705323276e-17 0.49999999999999983 1.0000\n Ti Ti9 1.0 0.9999999999999998 0.5000000000000001 0.49999999999999983 1.0000\n Ti Ti10 1.0 0.763862 0.24953800000000007 0.24846699999999997 1.0000\n Ti Ti11 1.0 0.377913 0.377913 0.373474 1.0000\n Ti Ti12 1.0 0.5000000000000001 0.5000000000000001 0.49999999999999983 1.0000\n Ti Ti13 1.0 0.750462 0.23613800000000004 0.7515329999999999 1.0000\n Ti Ti14 1.0 0.23613800000000007 0.7504620000000001 0.7515329999999999 1.0000\n Ti Ti15 1.0 0.622087 0.622087 0.6265259999999999 1.0000\n Ti Ti16 1.0 0.7398659999999998 0.739866 0.7511499999999998 1.0000\n O O1 1.0 0.5060090000000002 0.506009 0.9041639999999999 1.0000\n O O2 1.0 0.7407210000000001 0.7407210000000001 0.9739769999999996 1.0000\n O O3 1.0 0.11521099999999997 0.49884100000000003 0.917315 1.0000\n O O4 1.0 0.117033 0.677202 0.015667 1.0000\n O O5 1.0 0.4988409999999999 0.11521100000000004 0.917315 1.0000\n O O6 1.0 0.777384 0.777384 0.158066 1.0000\n O O7 1.0 0.6772020000000001 0.117033 0.015667 1.0000\n O O8 1.0 0.015393999999999972 0.015394000000000017 0.918219 1.0000\n O O9 1.0 0.9457420000000001 0.945742 0.270077 1.0000\n O O10 1.0 0.24962700000000002 0.827105 0.16801699999999997 1.0000\n O O11 1.0 0.322798 0.882967 0.984333 1.0000\n O O12 1.0 0.984606 0.984606 0.081781 1.0000\n O O13 1.0 0.8829670000000001 0.322798 0.984333 1.0000\n O O14 1.0 0.827105 0.249627 0.16801699999999997 1.0000\n O O15 1.0 0.501159 0.884789 0.08268499999999998 1.0000\n O O16 1.0 0.34867599999999993 0.942984 0.268719 1.0000\n O O17 1.0 0.03053599999999997 0.030536000000000008 0.405793 1.0000\n O O18 1.0 0.259279 0.259279 0.026023 1.0000\n O O19 1.0 0.273812 0.273812 0.16053699999999999 1.0000\n O O20 1.0 0.8847890000000002 0.501159 0.08268499999999998 1.0000\n O O21 1.0 0.942984 0.348676 0.268719 1.0000\n O O22 1.0 0.4992210000000001 0.08710700000000003 0.4171779999999999 1.0000\n O O23 1.0 0.25419100000000006 0.254191 0.33161999999999997 1.0000\n O O24 1.0 0.563712 0.144826 0.232396 1.0000\n O O25 1.0 0.18989 0.18989000000000006 0.5199669999999998 1.0000\n O O26 1.0 0.144826 0.5637120000000001 0.232396 1.0000\n O O27 1.0 0.28104599999999996 0.2810460000000001 0.655353 1.0000\n O O28 1.0 0.6608369999999999 0.2587870000000001 0.331839 1.0000\n O O29 1.0 0.6007109999999999 0.18906499999999996 0.520227 1.0000\n O O30 1.0 0.49399099999999996 0.493991 0.09583599999999999 1.0000\n O O31 1.0 0.08710700000000002 0.499221 0.4171779999999999 1.0000\n O O32 1.0 0.25878699999999993 0.660837 0.331839 1.0000\n O O33 1.0 0.4979610000000001 0.49796100000000004 0.4176179999999999 1.0000\n O O34 1.0 0.5701329999999999 0.570133 0.22331699999999996 1.0000\n O O35 1.0 0.1890650000000001 0.6007109999999999 0.520227 1.0000\n O O36 1.0 0.429867 0.42986700000000005 0.7766829999999999 1.0000\n O O37 1.0 0.810935 0.3992890000000001 0.47977299999999984 1.0000\n O O38 1.0 0.502039 0.502039 0.582382 1.0000\n O O39 1.0 0.7412129999999999 0.339163 0.668161 1.0000\n O O40 1.0 0.855174 0.436288 0.767604 1.0000\n O O41 1.0 0.39928900000000017 0.810935 0.47977299999999984 1.0000\n O O42 1.0 0.9128929999999998 0.500779 0.582822 1.0000\n O O43 1.0 0.33916300000000005 0.741213 0.668161 1.0000\n O O44 1.0 0.7189539999999993 0.7189540000000002 0.3446469999999999 1.0000\n O O45 1.0 0.5007789999999998 0.912893 0.582822 1.0000\n O O46 1.0 0.43628799999999984 0.8551740000000002 0.767604 1.0000\n O O47 1.0 0.81011 0.81011 0.4800329999999999 1.0000\n O O48 1.0 0.7458090000000002 0.745809 0.66838 1.0000\n O O49 1.0 0.726188 0.726188 0.839463 1.0000\n O O50 1.0 0.05701600000000004 0.6513240000000001 0.7312809999999998 1.0000\n O O51 1.0 0.9694639999999999 0.969464 0.594207 1.0000\n O O52 1.0 0.1728950000000001 0.750373 0.8319829999999999 1.0000\n O O53 1.0 0.6513240000000001 0.057016000000000046 0.7312809999999998 1.0000\n O O54 1.0 0.7503730000000001 0.17289500000000008 0.8319829999999999 1.0000\n O O55 1.0 0.05425799999999999 0.054257999999999994 0.729923 1.0000\n O O56 1.0 0.22261599999999995 0.2226160000000001 0.8419339999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy16Ti16O56Rf\n_chemical_formula_sum \"Dy16 Ti16 O56 Rf1\"\n_cell_length_a 7.24247993\n_cell_length_b 7.242479929999999\n_cell_length_c 23.77533748\n_cell_angle_alpha 80.77355742\n_cell_angle_beta 80.77355742\n_cell_angle_gamma 59.605854029999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.8662130000000001 0.36060000000000003 0.8706359999999999 1.0000\n Dy Dy2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Dy Dy3 1.0 0.3605999999999999 0.866213 0.8706359999999999 1.0000\n Dy Dy4 1.0 0.133787 0.6394 0.129364 1.0000\n Dy Dy5 1.0 0.859477 0.8594769999999999 0.886927 1.0000\n Dy Dy6 1.0 0.6394000000000001 0.13378699999999996 0.129364 1.0000\n Dy Dy7 1.0 0.87419 0.87419 0.375579 1.0000\n Dy Dy8 1.0 4.333417709717088e-17 3.5543558705323276e-17 0.49999999999999983 1.0000\n Dy Dy9 1.0 0.375427 0.874963 0.37572 1.0000\n Dy Dy10 1.0 0.7433140000000001 0.7433140000000001 0.250177 1.0000\n Dy Dy11 1.0 0.140523 0.140523 0.11307299999999999 1.0000\n Dy Dy12 1.0 0.874963 0.375427 0.37572 1.0000\n Dy Dy13 1.0 0.6245729999999999 0.12503700000000006 0.6242799999999998 1.0000\n Dy Dy14 1.0 0.25668599999999986 0.256686 0.749823 1.0000\n Dy Dy15 1.0 0.12580999999999995 0.12581000000000006 0.6244209999999999 1.0000\n Dy Dy16 1.0 0.12503699999999987 0.6245730000000003 0.6242799999999998 1.0000\n Ti Ti1 1.0 0.37200300000000014 0.37200299999999986 0.868902 1.0000\n Ti Ti2 1.0 0.627997 0.627997 0.13109799999999996 1.0000\n Ti Ti3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ti Ti4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ti Ti5 1.0 0.0 0.0 0.0 1.0000\n Ti Ti6 1.0 0.24953799999999998 0.763862 0.24846699999999997 1.0000\n Ti Ti7 1.0 0.2601339999999999 0.260134 0.24885 1.0000\n Ti Ti8 1.0 0.4999999999999999 3.5543558705323276e-17 0.49999999999999983 1.0000\n Ti Ti9 1.0 0.9999999999999998 0.5000000000000001 0.49999999999999983 1.0000\n Ti Ti10 1.0 0.763862 0.24953800000000007 0.24846699999999997 1.0000\n Ti Ti11 1.0 0.377913 0.377913 0.373474 1.0000\n Ti Ti12 1.0 0.5000000000000001 0.5000000000000001 0.49999999999999983 1.0000\n Ti Ti13 1.0 0.750462 0.23613800000000004 0.7515329999999999 1.0000\n Ti Ti14 1.0 0.23613800000000007 0.7504620000000001 0.7515329999999999 1.0000\n Ti Ti15 1.0 0.622087 0.622087 0.6265259999999999 1.0000\n Ti Ti16 1.0 0.7398659999999998 0.739866 0.7511499999999998 1.0000\n O O1 1.0 0.5060090000000002 0.506009 0.9041639999999999 1.0000\n O O2 1.0 0.7407210000000001 0.7407210000000001 0.9739769999999996 1.0000\n O O3 1.0 0.11521099999999997 0.49884100000000003 0.917315 1.0000\n O O4 1.0 0.117033 0.677202 0.015667 1.0000\n O O5 1.0 0.4988409999999999 0.11521100000000004 0.917315 1.0000\n O O6 1.0 0.777384 0.777384 0.158066 1.0000\n O O7 1.0 0.6772020000000001 0.117033 0.015667 1.0000\n O O8 1.0 0.015393999999999972 0.015394000000000017 0.918219 1.0000\n O O9 1.0 0.9457420000000001 0.945742 0.270077 1.0000\n O O10 1.0 0.24962700000000002 0.827105 0.16801699999999997 1.0000\n O O11 1.0 0.322798 0.882967 0.984333 1.0000\n O O12 1.0 0.984606 0.984606 0.081781 1.0000\n O O13 1.0 0.8829670000000001 0.322798 0.984333 1.0000\n O O14 1.0 0.827105 0.249627 0.16801699999999997 1.0000\n O O15 1.0 0.501159 0.884789 0.08268499999999998 1.0000\n O O16 1.0 0.34867599999999993 0.942984 0.268719 1.0000\n O O17 1.0 0.03053599999999997 0.030536000000000008 0.405793 1.0000\n O O18 1.0 0.259279 0.259279 0.026023 1.0000\n O O19 1.0 0.273812 0.273812 0.16053699999999999 1.0000\n O O20 1.0 0.8847890000000002 0.501159 0.08268499999999998 1.0000\n O O21 1.0 0.942984 0.348676 0.268719 1.0000\n O O22 1.0 0.4992210000000001 0.08710700000000003 0.4171779999999999 1.0000\n O O23 1.0 0.25419100000000006 0.254191 0.33161999999999997 1.0000\n O O24 1.0 0.563712 0.144826 0.232396 1.0000\n O O25 1.0 0.18989 0.18989000000000006 0.5199669999999998 1.0000\n O O26 1.0 0.144826 0.5637120000000001 0.232396 1.0000\n O O27 1.0 0.28104599999999996 0.2810460000000001 0.655353 1.0000\n O O28 1.0 0.6608369999999999 0.2587870000000001 0.331839 1.0000\n O O29 1.0 0.6007109999999999 0.18906499999999996 0.520227 1.0000\n O O30 1.0 0.49399099999999996 0.493991 0.09583599999999999 1.0000\n O O31 1.0 0.08710700000000002 0.499221 0.4171779999999999 1.0000\n O O32 1.0 0.25878699999999993 0.660837 0.331839 1.0000\n O O33 1.0 0.4979610000000001 0.49796100000000004 0.4176179999999999 1.0000\n O O34 1.0 0.5701329999999999 0.570133 0.22331699999999996 1.0000\n O O35 1.0 0.1890650000000001 0.6007109999999999 0.520227 1.0000\n O O36 1.0 0.429867 0.42986700000000005 0.7766829999999999 1.0000\n O O37 1.0 0.810935 0.3992890000000001 0.47977299999999984 1.0000\n O O38 1.0 0.502039 0.502039 0.582382 1.0000\n O O39 1.0 0.7412129999999999 0.339163 0.668161 1.0000\n O O40 1.0 0.855174 0.436288 0.767604 1.0000\n O O41 1.0 0.39928900000000017 0.810935 0.47977299999999984 1.0000\n O O42 1.0 0.9128929999999998 0.500779 0.582822 1.0000\n O O43 1.0 0.33916300000000005 0.741213 0.668161 1.0000\n O O44 1.0 0.7189539999999993 0.7189540000000002 0.3446469999999999 1.0000\n O O45 1.0 0.5007789999999998 0.912893 0.582822 1.0000\n O O46 1.0 0.43628799999999984 0.8551740000000002 0.767604 1.0000\n O O47 1.0 0.81011 0.81011 0.4800329999999999 1.0000\n O O48 1.0 0.7458090000000002 0.745809 0.66838 1.0000\n O O49 1.0 0.726188 0.726188 0.839463 1.0000\n O O50 1.0 0.05701600000000004 0.6513240000000001 0.7312809999999998 1.0000\n O O51 1.0 0.9694639999999999 0.969464 0.594207 1.0000\n O O52 1.0 0.1728950000000001 0.750373 0.8319829999999999 1.0000\n O O53 1.0 0.6513240000000001 0.057016000000000046 0.7312809999999998 1.0000\n O O54 1.0 0.7503730000000001 0.17289500000000008 0.8319829999999999 1.0000\n O O55 1.0 0.05425799999999999 0.054257999999999994 0.729923 1.0000\n O O56 1.0 0.22261599999999995 0.2226160000000001 0.8419339999999998 1.0000\n Rf Rf1 1.0 0.7794597 0.6867340500000001 0.8859671249999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd47de94-e9f5-4272-a00d-f82bb67497f8", "mp_id": "mp-558603", "action_prompt": "Insert a Ru atom in the line between atoms at indices 0 and 28, and the inserted atom must be 6.21 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Si8O18\n_chemical_formula_sum \"K4 Si8 O18\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Si8O18Ru\n_chemical_formula_sum \"K4 Si8 O18 Ru1\"\n_cell_length_a 4.93890481\n_cell_length_b 8.34642066\n_cell_length_c 12.1241052\n_cell_angle_alpha 71.14050658\n_cell_angle_beta 89.68090569\n_cell_angle_gamma 89.07631855999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7426201899999999 0.58689729 0.34763645 1.0000\n K K2 1.0 0.25737980999999993 0.41310270999999993 0.65236355 1.0000\n K K3 1.0 0.23661555999999997 0.9358106399999998 0.13875616999999998 1.0000\n K K4 1.0 0.76338444 0.06418936000000013 0.8612438299999998 1.0000\n Si Si1 1.0 0.71610428 0.18366377 0.55401099 1.0000\n Si Si2 1.0 0.20507994 0.44230051000000004 0.14603894 1.0000\n Si Si3 1.0 0.21071477 0.19955710000000002 0.39932196 1.0000\n Si Si4 1.0 0.28389572 0.8163362300000001 0.4459890099999999 1.0000\n Si Si5 1.0 0.7892852299999998 0.8004429 0.60067804 1.0000\n Si Si6 1.0 0.79492006 0.55769949 0.85396106 1.0000\n Si Si7 1.0 0.70634779 0.67091696 0.06308309 1.0000\n Si Si8 1.0 0.29365221 0.32908304000000016 0.9369169099999998 1.0000\n O O1 1.0 0.71421832 0.6509908800000002 0.71905485 1.0000\n O O2 1.0 0.90186625 0.22964322 0.43442640999999993 1.0000\n O O3 1.0 0.39403142 0.60462689 0.09273529 1.0000\n O O4 1.0 0.28578168 0.34900911999999995 0.28094515 1.0000\n O O5 1.0 0.40377729 0.2116323 0.50329452 1.0000\n O O6 1.0 0.09813374999999996 0.7703567799999999 0.56557359 1.0000\n O O7 1.0 0.5962227099999999 0.7883677000000001 0.49670547999999987 1.0000\n O O8 1.0 0.7595477 0.6918951300000001 0.9246024499999997 1.0000\n O O9 1.0 0.6059685799999998 0.3953731100000002 0.9072647099999998 1.0000\n O O10 1.0 0.2404523 0.30810487 0.07539754999999998 1.0000\n O O11 1.0 0.8934794999999999 0.50751552 0.14071001 1.0000\n O O12 1.0 0.24331185 0.01999664000000003 0.3764182799999999 1.0000\n O O13 1.0 0.10652049999999999 0.4924844800000001 0.8592899899999997 1.0000\n O O14 1.0 0.76812498 0.2954682800000001 0.63306783 1.0000\n O O15 1.0 0.7566881499999999 0.9800033599999999 0.62358172 1.0000\n O O16 1.0 0.23187502 0.70453172 0.36693217 1.0000\n O O17 1.0 0.24894554999999993 0.16262812000000007 0.9073369599999997 1.0000\n O O18 1.0 0.75105445 0.83737188 0.09266303999999997 1.0000\n Ru Ru1 1.0 0.30473078431999984 0.2105705362100001 0.8440908023699998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e1eaa42-bd6b-4fe6-941a-d9c882ab923d", "mp_id": "mp-568053", "action_prompt": "Insert a Mc atom in the line between atoms at indices 13 and 8, and the inserted atom must be 4.26 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Ga12Pt\n_chemical_formula_sum \"Tb4 Ga12 Pt1\"\n_cell_length_a 7.42054485\n_cell_length_b 7.420544879999999\n_cell_length_c 7.42054551\n_cell_angle_alpha 109.47121675000001\n_cell_angle_beta 109.47121679\n_cell_angle_gamma 109.47122431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb4 1.0 2.992295167180767e-17 0.5 0.0 1.0000\n Ga Ga1 1.0 2.992295167180767e-17 0.29788829000000017 0.29788829 1.0000\n Ga Ga2 1.0 0.70211171 0.0 0.70211171 1.0000\n Ga Ga3 1.0 0.2500000000000001 0.7500000000000002 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.5000000000000002 0.7500000000000002 0.25 1.0000\n Ga Ga5 1.0 0.25 0.5 0.75 1.0000\n Ga Ga6 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.29788829 0.29788829000000017 0.0 1.0000\n Ga Ga8 1.0 1.4961475835903838e-16 0.7021117100000004 0.70211171 1.0000\n Ga Ga9 1.0 0.5000000000000003 0.25 0.75 1.0000\n Ga Ga10 1.0 0.7500000000000001 0.5000000000000002 0.25 1.0000\n Ga Ga11 1.0 0.7021117100000002 0.7021117100000004 0.0 1.0000\n Ga Ga12 1.0 0.29788829 0.0 0.29788829 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Ga12PtMc\n_chemical_formula_sum \"Tb4 Ga12 Pt1 Mc1\"\n_cell_length_a 7.42054485\n_cell_length_b 7.420544879999999\n_cell_length_c 7.42054551\n_cell_angle_alpha 109.47121675000001\n_cell_angle_beta 109.47121679\n_cell_angle_gamma 109.47122431\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Tb Tb2 1.0 0.49999999999999994 0.5 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb4 1.0 2.992295167180767e-17 0.5 0.0 1.0000\n Ga Ga1 1.0 2.992295167180767e-17 0.29788829000000017 0.29788829 1.0000\n Ga Ga2 1.0 0.70211171 0.0 0.70211171 1.0000\n Ga Ga3 1.0 0.2500000000000001 0.7500000000000002 0.49999999999999994 1.0000\n Ga Ga4 1.0 0.5000000000000002 0.7500000000000002 0.25 1.0000\n Ga Ga5 1.0 0.25 0.5 0.75 1.0000\n Ga Ga6 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.29788829 0.29788829000000017 0.0 1.0000\n Ga Ga8 1.0 1.4961475835903838e-16 0.7021117100000004 0.70211171 1.0000\n Ga Ga9 1.0 0.5000000000000003 0.25 0.75 1.0000\n Ga Ga10 1.0 0.7500000000000001 0.5000000000000002 0.25 1.0000\n Ga Ga11 1.0 0.7021117100000002 0.7021117100000004 0.0 1.0000\n Ga Ga12 1.0 0.29788829 0.0 0.29788829 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Mc Mc1 1.0 0.3985000000000001 0.5 0.6014999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4d973011-abe4-45a4-b696-f1ea755c560b", "mp_id": "mp-1220625", "action_prompt": "Insert a Os atom in the line between atoms at indices 3 and 7, and the inserted atom must be 1.81 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4Si7\n_chemical_formula_sum \"Nd4 Si7\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4Si7Os\n_chemical_formula_sum \"Nd4 Si7 Os1\"\n_cell_length_a 3.267497\n_cell_length_b 5.589329\n_cell_length_c 15.816714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.7500000000000001 0.19178399999999993 1.0000\n Nd Nd2 1.0 0.0 0.7500000000000001 0.631204 1.0000\n Nd Nd3 1.0 0.0 0.25 0.337906 1.0000\n Nd Nd4 1.0 0.0 0.25 0.836104 1.0000\n Si Si1 1.0 0.0 0.7500000000000001 0.398452 1.0000\n Si Si2 1.0 0.0 0.7500000000000001 0.817655 1.0000\n Si Si3 1.0 0.0 0.25 0.157118 1.0000\n Si Si4 1.0 0.0 0.25 0.655847 1.0000\n Si Si5 1.0 0.0 0.7500000000000001 0.965198 1.0000\n Si Si6 1.0 0.0 0.25 0.017124 1.0000\n Si Si7 1.0 0.0 0.25 0.514008 1.0000\n Os Os1 1.0 0.0 0.25 0.721460548 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "52232e02-a021-47ac-b911-62e66a23c97f", "mp_id": "mp-1035395", "action_prompt": "Insert a Pd atom in the line between atoms at indices 7 and 24, and the inserted atom must be 1.52 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14VCuO16\n_chemical_formula_sum \"Mg14 V1 Cu1 O16\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14VCuO16Pd\n_chemical_formula_sum \"Mg14 V1 Cu1 O16 Pd1\"\n_cell_length_a 8.556818\n_cell_length_b 8.61277\n_cell_length_c 4.238951\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.0 0.242529 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.757471 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.24853799999999998 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.751462 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.248209 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25286699999999995 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.751791 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.747133 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.24968 0.246207 0.0 1.0000\n Mg Mg12 1.0 0.24968 0.753793 0.0 1.0000\n Mg Mg13 1.0 0.75032 0.246207 0.0 1.0000\n Mg Mg14 1.0 0.75032 0.753793 0.0 1.0000\n V V1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.258928 0.0 0.0 1.0000\n O O2 1.0 0.251249 0.4999999999999999 0.0 1.0000\n O O3 1.0 0.741072 0.0 0.0 1.0000\n O O4 1.0 0.748751 0.4999999999999999 0.0 1.0000\n O O5 1.0 0.24841499999999997 0.250429 0.4999999999999999 1.0000\n O O6 1.0 0.24841499999999997 0.749571 0.4999999999999999 1.0000\n O O7 1.0 0.751586 0.250429 0.4999999999999999 1.0000\n O O8 1.0 0.751586 0.749571 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.264212 0.0 1.0000\n O O14 1.0 0.0 0.735788 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.252275 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.747725 0.0 1.0000\n Pd Pd1 1.0 0.17321389499999998 0.34249999999999986 0.4999999999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a3456ee-03f0-49cc-9aeb-e4675c7ea137", "mp_id": "mp-771159", "action_prompt": "Insert a Co atom in the line between atoms at indices 1 and 6, and the inserted atom must be 2.27 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6W2O16\n_chemical_formula_sum \"Li4 V6 W2 O16\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6W2O16Co\n_chemical_formula_sum \"Li4 V6 W2 O16 Co1\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n Co Co1 1.0 0.7874036249999999 0.57271975 0.05019974999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7eb61044-3a29-4460-8152-eacc726dbd8d", "mp_id": "mp-1198355", "action_prompt": "Insert a Nb atom in the line between atoms at indices 49 and 9, and the inserted atom must be 2.83 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4B22O44\n_chemical_formula_sum \"Sr4 B22 O44\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4B22O44Nb\n_chemical_formula_sum \"Sr4 B22 O44 Nb1\"\n_cell_length_a 20.953108\n_cell_length_b 6.71541\n_cell_length_c 6.74694107\n_cell_angle_alpha 60.48476556999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.505996 0.018243999999999996 0.930992 1.0000\n Sr Sr2 1.0 0.005995999999999999 0.981756 0.069008 1.0000\n Sr Sr3 1.0 0.8940459999999999 0.306512 0.380564 1.0000\n Sr Sr4 1.0 0.394046 0.693488 0.619436 1.0000\n B B1 1.0 0.518001 0.12374799999999998 0.3397 1.0000\n B B2 1.0 0.018001 0.8762519999999997 0.6603 1.0000\n B B3 1.0 0.541978 0.519117 0.026956 1.0000\n B B4 1.0 0.041978 0.48088299999999995 0.9730440000000001 1.0000\n B B5 1.0 0.522207 0.4351769999999999 0.424879 1.0000\n B B6 1.0 0.022207 0.564823 0.575121 1.0000\n B B7 1.0 0.5383499999999999 0.696658 0.603131 1.0000\n B B8 1.0 0.03835 0.303342 0.396869 1.0000\n B B9 1.0 0.640252 0.617306 0.794678 1.0000\n B B10 1.0 0.14025199999999996 0.3826939999999999 0.205322 1.0000\n B B11 1.0 0.8785639999999999 0.41363099999999986 0.787171 1.0000\n B B12 1.0 0.378564 0.586369 0.21282900000000002 1.0000\n B B13 1.0 0.852541 0.8051929999999999 0.471277 1.0000\n B B14 1.0 0.352541 0.194807 0.528723 1.0000\n B B15 1.0 0.872374 0.7255529999999999 0.869871 1.0000\n B B16 1.0 0.372374 0.274447 0.130129 1.0000\n B B17 1.0 0.8609229999999998 0.987252 0.04726500000000001 1.0000\n B B18 1.0 0.36092299999999994 0.012747999999999999 0.952735 1.0000\n B B19 1.0 0.756437 0.915775 0.222137 1.0000\n B B20 1.0 0.25643699999999997 0.08422499999999994 0.7778630000000001 1.0000\n B B21 1.0 0.711779 0.295738 0.455294 1.0000\n B B22 1.0 0.211779 0.704262 0.544706 1.0000\n O O1 1.0 0.5089929999999999 0.8976709999999999 0.402035 1.0000\n O O2 1.0 0.008993 0.10232900000000003 0.597965 1.0000\n O O3 1.0 0.520984 0.277332 0.111313 1.0000\n O O4 1.0 0.020984 0.7226679999999998 0.8886870000000001 1.0000\n O O5 1.0 0.51865 0.19924400000000003 0.497732 1.0000\n O O6 1.0 0.018649999999999996 0.800756 0.502268 1.0000\n O O7 1.0 0.524893 0.59008 0.198058 1.0000\n O O8 1.0 0.024892999999999995 0.40992 0.801942 1.0000\n O O9 1.0 0.611587 0.530719 0.003269 1.0000\n O O10 1.0 0.11158699999999999 0.46928099999999995 0.9967310000000001 1.0000\n O O11 1.0 0.510512 0.679315 0.812826 1.0000\n O O12 1.0 0.010511999999999999 0.32068499999999994 0.187174 1.0000\n O O13 1.0 0.515812 0.486408 0.59628 1.0000\n O O14 1.0 0.015812 0.5135920000000003 0.40372 1.0000\n O O15 1.0 0.607304 0.712107 0.594724 1.0000\n O O16 1.0 0.10730399999999998 0.28789299999999984 0.4052760000000001 1.0000\n O O17 1.0 0.706071 0.596494 0.807585 1.0000\n O O18 1.0 0.20607099999999998 0.403506 0.19241500000000003 1.0000\n O O19 1.0 0.890928 0.188915 0.851456 1.0000\n O O20 1.0 0.390928 0.811085 0.148544 1.0000\n O O21 1.0 0.876938 0.5673649999999998 0.559226 1.0000\n O O22 1.0 0.37693799999999994 0.43263500000000005 0.440774 1.0000\n O O23 1.0 0.8723489999999999 0.48847199999999996 0.9458260000000001 1.0000\n O O24 1.0 0.37234899999999993 0.511528 0.054174 1.0000\n O O25 1.0 0.8669139999999999 0.878407 0.643688 1.0000\n O O26 1.0 0.366914 0.12159299999999999 0.3563120000000001 1.0000\n O O27 1.0 0.7827329999999998 0.807859 0.436177 1.0000\n O O28 1.0 0.28273299999999996 0.19214099999999998 0.563823 1.0000\n O O29 1.0 0.884782 0.9688719999999998 0.26059 1.0000\n O O30 1.0 0.384782 0.03112799999999996 0.7394100000000001 1.0000\n O O31 1.0 0.8831839999999999 0.777728 0.039582 1.0000\n O O32 1.0 0.38318399999999997 0.22227200000000003 0.960418 1.0000\n O O33 1.0 0.7917339999999999 0.0009319999999999996 0.026168 1.0000\n O O34 1.0 0.291734 0.999068 0.973832 1.0000\n O O35 1.0 0.6902919999999999 0.9565589999999999 0.197156 1.0000\n O O36 1.0 0.190292 0.04344100000000008 0.8028439999999999 1.0000\n O O37 1.0 0.651273 0.267961 0.50001 1.0000\n O O38 1.0 0.151273 0.732039 0.49999000000000005 1.0000\n O O39 1.0 0.773836 0.2569819999999998 0.543366 1.0000\n O O40 1.0 0.273836 0.7430179999999998 0.456634 1.0000\n O O41 1.0 0.7581969999999999 0.39108 0.28072 1.0000\n O O42 1.0 0.258197 0.60892 0.7192800000000001 1.0000\n O O43 1.0 0.636586 0.05264699999999998 0.8575220000000001 1.0000\n O O44 1.0 0.136586 0.9473529999999999 0.142478 1.0000\n Nb Nb1 1.0 0.25190015199999993 0.52986148 0.233379768 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e6395fee-19af-47a4-b1ad-dbcd4006a4a2", "mp_id": "mp-1199595", "action_prompt": "Insert a N atom in the line between atoms at indices 48 and 12, and the inserted atom must be 3.39 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural MnSn4H24C8Se10N2\n_chemical_formula_sum \"Mn1 Sn4 H24 C8 Se10 N2\"\n_cell_length_a 10.91665963\n_cell_length_b 10.91665963\n_cell_length_c 10.91665963\n_cell_angle_alpha 123.43561498000001\n_cell_angle_beta 123.43561498000001\n_cell_angle_gamma 84.14569803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.406897 0.6679749999999998 0.8933419999999997 1.0000\n Sn Sn2 1.0 0.774633 0.513555 0.106658 1.0000\n Sn Sn3 1.0 0.3320249999999998 0.22536699999999985 0.7389219999999996 1.0000\n Sn Sn4 1.0 0.48644499999999996 0.593103 0.261078 1.0000\n H H1 1.0 0.04454199999999989 0.7910889999999999 0.864292 1.0000\n H H2 1.0 0.926796 0.18025 0.135708 1.0000\n H H3 1.0 0.20891099999999999 0.073204 0.253454 1.0000\n H H4 1.0 0.8197500000000001 0.955458 0.746546 1.0000\n H H5 1.0 0.023569000000000007 0.822791 0.031354 1.0000\n H H6 1.0 0.7914359999999999 0.992214 0.968646 1.0000\n H H7 1.0 0.177209 0.208564 0.200778 1.0000\n H H8 1.0 0.007785999999999869 0.976431 0.799222 1.0000\n H H9 1.0 0.856706 0.773725 0.814197 1.0000\n H H10 1.0 0.959527 0.04250799999999996 0.185803 1.0000\n H H11 1.0 0.226275 0.040472999999999974 0.08298099999999996 1.0000\n H H12 1.0 0.9574920000000001 0.143294 0.917019 1.0000\n H H13 1.0 0.9134259999999997 0.1351609999999999 0.5752209999999998 1.0000\n H H14 1.0 0.5599399999999999 0.3382049999999999 0.42477899999999985 1.0000\n H H15 1.0 0.864839 0.44006 0.778265 1.0000\n H H16 1.0 0.661795 0.086574 0.221735 1.0000\n H H17 1.0 0.802311 0.17710399999999996 0.6621679999999999 1.0000\n H H18 1.0 0.514936 0.14014300000000005 0.337832 1.0000\n H H19 1.0 0.822896 0.485064 0.625207 1.0000\n H H20 1.0 0.8598569999999999 0.1976889999999999 0.3747929999999998 1.0000\n H H21 1.0 0.7161349999999997 0.024701999999999946 0.4251779999999999 1.0000\n H H22 1.0 0.599524 0.290958 0.574822 1.0000\n H H23 1.0 0.9752980000000001 0.40047599999999994 0.6914329999999999 1.0000\n H H24 1.0 0.709042 0.283865 0.308567 1.0000\n C C1 1.0 0.9798760000000001 0.833478 0.920988 1.0000\n C C2 1.0 0.912489 0.058888 0.079012 1.0000\n C C3 1.0 0.16652200000000003 0.08751099999999998 0.14639899999999997 1.0000\n C C4 1.0 0.9411119999999998 0.020123999999999934 0.8536009999999998 1.0000\n C C5 1.0 0.799429 0.13794199999999993 0.543938 1.0000\n C C6 1.0 0.594004 0.255492 0.456062 1.0000\n C C7 1.0 0.862058 0.405996 0.661488 1.0000\n C C8 1.0 0.744508 0.200571 0.338512 1.0000\n Se Se1 1.0 0.3916119999999999 0.7707150000000001 0.161461 1.0000\n Se Se2 1.0 0.6092529999999997 0.23014999999999983 0.8385389999999997 1.0000\n Se Se3 1.0 0.22928499999999996 0.39074700000000007 0.620897 1.0000\n Se Se4 1.0 0.7698500000000001 0.608388 0.379103 1.0000\n Se Se5 1.0 0.687172 0.687172 0.0 1.0000\n Se Se6 1.0 0.312828 0.312828 0.0 1.0000\n Se Se7 1.0 0.312583 0.8476179999999999 0.8072689999999999 1.0000\n Se Se8 1.0 0.04034999999999999 0.505314 0.192731 1.0000\n Se Se9 1.0 0.152382 0.95965 0.464964 1.0000\n Se Se10 1.0 0.494686 0.687417 0.535036 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.7500000000000002 0.25 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural MnSn4H24C8Se10N3\n_chemical_formula_sum \"Mn1 Sn4 H24 C8 Se10 N3\"\n_cell_length_a 10.91665963\n_cell_length_b 10.91665963\n_cell_length_c 10.91665963\n_cell_angle_alpha 123.43561498000001\n_cell_angle_beta 123.43561498000001\n_cell_angle_gamma 84.14569803\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.75 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.406897 0.6679749999999998 0.8933419999999997 1.0000\n Sn Sn2 1.0 0.774633 0.513555 0.106658 1.0000\n Sn Sn3 1.0 0.3320249999999998 0.22536699999999985 0.7389219999999996 1.0000\n Sn Sn4 1.0 0.48644499999999996 0.593103 0.261078 1.0000\n H H1 1.0 0.04454199999999989 0.7910889999999999 0.864292 1.0000\n H H2 1.0 0.926796 0.18025 0.135708 1.0000\n H H3 1.0 0.20891099999999999 0.073204 0.253454 1.0000\n H H4 1.0 0.8197500000000001 0.955458 0.746546 1.0000\n H H5 1.0 0.023569000000000007 0.822791 0.031354 1.0000\n H H6 1.0 0.7914359999999999 0.992214 0.968646 1.0000\n H H7 1.0 0.177209 0.208564 0.200778 1.0000\n H H8 1.0 0.007785999999999869 0.976431 0.799222 1.0000\n H H9 1.0 0.856706 0.773725 0.814197 1.0000\n H H10 1.0 0.959527 0.04250799999999996 0.185803 1.0000\n H H11 1.0 0.226275 0.040472999999999974 0.08298099999999996 1.0000\n H H12 1.0 0.9574920000000001 0.143294 0.917019 1.0000\n H H13 1.0 0.9134259999999997 0.1351609999999999 0.5752209999999998 1.0000\n H H14 1.0 0.5599399999999999 0.3382049999999999 0.42477899999999985 1.0000\n H H15 1.0 0.864839 0.44006 0.778265 1.0000\n H H16 1.0 0.661795 0.086574 0.221735 1.0000\n H H17 1.0 0.802311 0.17710399999999996 0.6621679999999999 1.0000\n H H18 1.0 0.514936 0.14014300000000005 0.337832 1.0000\n H H19 1.0 0.822896 0.485064 0.625207 1.0000\n H H20 1.0 0.8598569999999999 0.1976889999999999 0.3747929999999998 1.0000\n H H21 1.0 0.7161349999999997 0.024701999999999946 0.4251779999999999 1.0000\n H H22 1.0 0.599524 0.290958 0.574822 1.0000\n H H23 1.0 0.9752980000000001 0.40047599999999994 0.6914329999999999 1.0000\n H H24 1.0 0.709042 0.283865 0.308567 1.0000\n C C1 1.0 0.9798760000000001 0.833478 0.920988 1.0000\n C C2 1.0 0.912489 0.058888 0.079012 1.0000\n C C3 1.0 0.16652200000000003 0.08751099999999998 0.14639899999999997 1.0000\n C C4 1.0 0.9411119999999998 0.020123999999999934 0.8536009999999998 1.0000\n C C5 1.0 0.799429 0.13794199999999993 0.543938 1.0000\n C C6 1.0 0.594004 0.255492 0.456062 1.0000\n C C7 1.0 0.862058 0.405996 0.661488 1.0000\n C C8 1.0 0.744508 0.200571 0.338512 1.0000\n Se Se1 1.0 0.3916119999999999 0.7707150000000001 0.161461 1.0000\n Se Se2 1.0 0.6092529999999997 0.23014999999999983 0.8385389999999997 1.0000\n Se Se3 1.0 0.22928499999999996 0.39074700000000007 0.620897 1.0000\n Se Se4 1.0 0.7698500000000001 0.608388 0.379103 1.0000\n Se Se5 1.0 0.687172 0.687172 0.0 1.0000\n Se Se6 1.0 0.312828 0.312828 0.0 1.0000\n Se Se7 1.0 0.312583 0.8476179999999999 0.8072689999999999 1.0000\n Se Se8 1.0 0.04034999999999999 0.505314 0.192731 1.0000\n Se Se9 1.0 0.152382 0.95965 0.464964 1.0000\n Se Se10 1.0 0.494686 0.687417 0.535036 1.0000\n N N1 1.0 0.0 0.0 0.0 1.0000\n N N2 1.0 0.7500000000000002 0.25 0.49999999999999994 1.0000\n N N3 1.0 0.5265935860000001 0.46865573099999996 0.5900658219999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "336edc4a-59c3-4589-9f72-5ace519a9903", "mp_id": "mp-28355", "action_prompt": "Insert a He atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.76 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Ge4Se10\n_chemical_formula_sum \"Na8 Ge4 Se10\"\n_cell_length_a 7.06809904\n_cell_length_b 8.08216366\n_cell_length_c 10.67419123\n_cell_angle_alpha 73.4154392\n_cell_angle_beta 70.84239573\n_cell_angle_gamma 81.69456103000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2037354 0.9998763600000001 0.5940906499999999 1.0000\n Na Na2 1.0 0.7962646 0.00012364000000002735 0.40590934999999995 1.0000\n Na Na3 1.0 0.9121868200000001 0.52132882 0.68374038 1.0000\n Na Na4 1.0 0.08781318000000003 0.47867118000000003 0.31625961999999996 1.0000\n Na Na5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Na Na6 1.0 0.0 0.0 0.0 1.0000\n Na Na7 1.0 0.2723761200000001 0.4909079800000001 0.8971528399999998 1.0000\n Na Na8 1.0 0.72762388 0.50909202 0.10284715999999999 1.0000\n Ge Ge1 1.0 0.42518953000000004 0.84382398 0.22983906 1.0000\n Ge Ge2 1.0 0.57481047 0.15617602000000003 0.7701609399999999 1.0000\n Ge Ge3 1.0 0.38244218999999996 0.15768944 0.16690362 1.0000\n Ge Ge4 1.0 0.6175578099999998 0.8423105600000006 0.8330963799999999 1.0000\n Se Se1 1.0 0.05931965999999998 0.24604651000000013 0.15435067 1.0000\n Se Se2 1.0 0.9406803400000001 0.75395349 0.8456493299999999 1.0000\n Se Se3 1.0 0.64329598 0.2562633300000003 0.94782199 1.0000\n Se Se4 1.0 0.35670402 0.74373667 0.05217801 1.0000\n Se Se5 1.0 0.8371546000000001 0.2515273700000001 0.5712588599999999 1.0000\n Se Se6 1.0 0.16284539999999997 0.74847263 0.42874113999999997 1.0000\n Se Se7 1.0 0.5370910799999999 0.7453453500000004 0.67246802 1.0000\n Se Se8 1.0 0.4629089199999999 0.25465465000000015 0.32753198 1.0000\n Se Se9 1.0 0.25859218 0.24617484 0.7450846 1.0000\n Se Se10 1.0 0.74140782 0.7538251600000001 0.2549154 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Ge4Se10He\n_chemical_formula_sum \"Na8 Ge4 Se10 He1\"\n_cell_length_a 7.06809904\n_cell_length_b 8.08216366\n_cell_length_c 10.67419123\n_cell_angle_alpha 73.4154392\n_cell_angle_beta 70.84239573\n_cell_angle_gamma 81.69456103000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.2037354 0.9998763600000001 0.5940906499999999 1.0000\n Na Na2 1.0 0.7962646 0.00012364000000002735 0.40590934999999995 1.0000\n Na Na3 1.0 0.9121868200000001 0.52132882 0.68374038 1.0000\n Na Na4 1.0 0.08781318000000003 0.47867118000000003 0.31625961999999996 1.0000\n Na Na5 1.0 0.5000000000000002 0.49999999999999994 0.4999999999999999 1.0000\n Na Na6 1.0 0.0 0.0 0.0 1.0000\n Na Na7 1.0 0.2723761200000001 0.4909079800000001 0.8971528399999998 1.0000\n Na Na8 1.0 0.72762388 0.50909202 0.10284715999999999 1.0000\n Ge Ge1 1.0 0.42518953000000004 0.84382398 0.22983906 1.0000\n Ge Ge2 1.0 0.57481047 0.15617602000000003 0.7701609399999999 1.0000\n Ge Ge3 1.0 0.38244218999999996 0.15768944 0.16690362 1.0000\n Ge Ge4 1.0 0.6175578099999998 0.8423105600000006 0.8330963799999999 1.0000\n Se Se1 1.0 0.05931965999999998 0.24604651000000013 0.15435067 1.0000\n Se Se2 1.0 0.9406803400000001 0.75395349 0.8456493299999999 1.0000\n Se Se3 1.0 0.64329598 0.2562633300000003 0.94782199 1.0000\n Se Se4 1.0 0.35670402 0.74373667 0.05217801 1.0000\n Se Se5 1.0 0.8371546000000001 0.2515273700000001 0.5712588599999999 1.0000\n Se Se6 1.0 0.16284539999999997 0.74847263 0.42874113999999997 1.0000\n Se Se7 1.0 0.5370910799999999 0.7453453500000004 0.67246802 1.0000\n Se Se8 1.0 0.4629089199999999 0.25465465000000015 0.32753198 1.0000\n Se Se9 1.0 0.25859218 0.24617484 0.7450846 1.0000\n Se Se10 1.0 0.74140782 0.7538251600000001 0.2549154 1.0000\n He He1 1.0 0.43288560585 0.6543101797000003 0.8673665860999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7c42a911-0cf8-4e46-a951-213573c72096", "mp_id": "mp-1217055", "action_prompt": "Insert a Fr atom in the line between atoms at indices 13 and 3, and the inserted atom must be 0.19 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Al2Fe2O10\n_chemical_formula_sum \"Ti2 Al2 Fe2 O10\"\n_cell_length_a 5.22937343\n_cell_length_b 5.22937343\n_cell_length_c 9.745326\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 138.05324948\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13199700000000025 0.8680030000000003 0.064501 1.0000\n Ti Ti2 1.0 0.868003 0.131997 0.564501 1.0000\n Al Al1 1.0 0.809768 0.19023200000000004 0.250953 1.0000\n Al Al2 1.0 0.190232 0.809768 0.750953 1.0000\n Fe Fe1 1.0 0.8624890000000002 0.137511 0.930368 1.0000\n Fe Fe2 1.0 0.13751100000000013 0.8624890000000001 0.430368 1.0000\n O O1 1.0 0.6957520000000003 0.304248 0.41927400000000004 1.0000\n O O2 1.0 0.3123110000000001 0.687689 0.584935 1.0000\n O O3 1.0 0.6876890000000001 0.31231100000000017 0.084935 1.0000\n O O4 1.0 0.30424800000000035 0.6957520000000004 0.919274 1.0000\n O O5 1.0 0.9456620000000001 0.054338000000000004 0.384325 1.0000\n O O6 1.0 0.046632000000000055 0.953368 0.621003 1.0000\n O O7 1.0 0.953368 0.04663200000000002 0.12100300000000001 1.0000\n O O8 1.0 0.05433800000000027 0.9456620000000003 0.884325 1.0000\n O O9 1.0 0.2538150000000002 0.746185 0.244641 1.0000\n O O10 1.0 0.746185 0.253815 0.744641 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Al2Fe2O10Fr\n_chemical_formula_sum \"Ti2 Al2 Fe2 O10 Fr1\"\n_cell_length_a 5.22937343\n_cell_length_b 5.22937343\n_cell_length_c 9.745326\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 138.05324948\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.13199700000000025 0.8680030000000003 0.064501 1.0000\n Ti Ti2 1.0 0.868003 0.131997 0.564501 1.0000\n Al Al1 1.0 0.809768 0.19023200000000004 0.250953 1.0000\n Al Al2 1.0 0.190232 0.809768 0.750953 1.0000\n Fe Fe1 1.0 0.8624890000000002 0.137511 0.930368 1.0000\n Fe Fe2 1.0 0.13751100000000013 0.8624890000000001 0.430368 1.0000\n O O1 1.0 0.6957520000000003 0.304248 0.41927400000000004 1.0000\n O O2 1.0 0.3123110000000001 0.687689 0.584935 1.0000\n O O3 1.0 0.6876890000000001 0.31231100000000017 0.084935 1.0000\n O O4 1.0 0.30424800000000035 0.6957520000000004 0.919274 1.0000\n O O5 1.0 0.9456620000000001 0.054338000000000004 0.384325 1.0000\n O O6 1.0 0.046632000000000055 0.953368 0.621003 1.0000\n O O7 1.0 0.953368 0.04663200000000002 0.12100300000000001 1.0000\n O O8 1.0 0.05433800000000027 0.9456620000000003 0.884325 1.0000\n O O9 1.0 0.2538150000000002 0.746185 0.244641 1.0000\n O O10 1.0 0.746185 0.253815 0.744641 1.0000\n Fr Fr1 1.0 0.06806329400000011 0.9319367060000002 0.870854428 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "09e14b1c-e10f-4432-9a26-520a265b8330", "mp_id": "mp-753639", "action_prompt": "Insert a Cr atom in the line between atoms at indices 14 and 3, and the inserted atom must be 0.84 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti2P2C2O14\n_chemical_formula_sum \"Li2 Ti2 P2 C2 O14\"\n_cell_length_a 6.447695\n_cell_length_b 5.243688\n_cell_length_c 8.2428729\n_cell_angle_alpha 82.12488996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.75467 0.099213 1.0000\n Li Li2 1.0 0.7500000000000002 0.24532999999999977 0.900787 1.0000\n Ti Ti1 1.0 0.7500000000000002 0.7959849999999999 0.315701 1.0000\n Ti Ti2 1.0 0.25 0.20401499999999997 0.684299 1.0000\n P P1 1.0 0.25 0.750644 0.424019 1.0000\n P P2 1.0 0.7500000000000002 0.24935599999999997 0.575981 1.0000\n C C1 1.0 0.7500000000000002 0.686305 0.034654 1.0000\n C C2 1.0 0.25 0.3136949999999999 0.965346 1.0000\n O O1 1.0 0.7500000000000002 0.9298379999999998 0.07072 1.0000\n O O2 1.0 0.25 0.37542799999999976 0.104957 1.0000\n O O3 1.0 0.7500000000000002 0.5201289999999998 0.170191 1.0000\n O O4 1.0 0.060976 0.800843 0.308431 1.0000\n O O5 1.0 0.439024 0.800843 0.308431 1.0000\n O O6 1.0 0.7500000000000002 0.08076099999999999 0.437765 1.0000\n O O7 1.0 0.25 0.4649909999999999 0.503648 1.0000\n O O8 1.0 0.7500000000000002 0.5350089999999998 0.49635200000000007 1.0000\n O O9 1.0 0.25 0.9192389999999991 0.562235 1.0000\n O O10 1.0 0.939024 0.199157 0.691569 1.0000\n O O11 1.0 0.560976 0.199157 0.691569 1.0000\n O O12 1.0 0.25 0.479871 0.829809 1.0000\n O O13 1.0 0.7500000000000002 0.624572 0.895043 1.0000\n O O14 1.0 0.25 0.07016199999999999 0.92928 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti2P2C2O14Cr\n_chemical_formula_sum \"Li2 Ti2 P2 C2 O14 Cr1\"\n_cell_length_a 6.447695\n_cell_length_b 5.243688\n_cell_length_c 8.2428729\n_cell_angle_alpha 82.12488996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.25 0.75467 0.099213 1.0000\n Li Li2 1.0 0.7500000000000002 0.24532999999999977 0.900787 1.0000\n Ti Ti1 1.0 0.7500000000000002 0.7959849999999999 0.315701 1.0000\n Ti Ti2 1.0 0.25 0.20401499999999997 0.684299 1.0000\n P P1 1.0 0.25 0.750644 0.424019 1.0000\n P P2 1.0 0.7500000000000002 0.24935599999999997 0.575981 1.0000\n C C1 1.0 0.7500000000000002 0.686305 0.034654 1.0000\n C C2 1.0 0.25 0.3136949999999999 0.965346 1.0000\n O O1 1.0 0.7500000000000002 0.9298379999999998 0.07072 1.0000\n O O2 1.0 0.25 0.37542799999999976 0.104957 1.0000\n O O3 1.0 0.7500000000000002 0.5201289999999998 0.170191 1.0000\n O O4 1.0 0.060976 0.800843 0.308431 1.0000\n O O5 1.0 0.439024 0.800843 0.308431 1.0000\n O O6 1.0 0.7500000000000002 0.08076099999999999 0.437765 1.0000\n O O7 1.0 0.25 0.4649909999999999 0.503648 1.0000\n O O8 1.0 0.7500000000000002 0.5350089999999998 0.49635200000000007 1.0000\n O O9 1.0 0.25 0.9192389999999991 0.562235 1.0000\n O O10 1.0 0.939024 0.199157 0.691569 1.0000\n O O11 1.0 0.560976 0.199157 0.691569 1.0000\n O O12 1.0 0.25 0.479871 0.829809 1.0000\n O O13 1.0 0.7500000000000002 0.624572 0.895043 1.0000\n O O14 1.0 0.25 0.07016199999999999 0.92928 1.0000\n Cr Cr1 1.0 0.25 0.34885668 0.5840376949999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bcfda33-6cc7-4257-8801-724b2c82c4b2", "mp_id": "mp-861612", "action_prompt": "Insert a At atom in the line between atoms at indices 11 and 13, and the inserted atom must be 0.32 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16\n_chemical_formula_sum \"Cr2 Fe2 P4 O16\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr2Fe2P4O16At\n_chemical_formula_sum \"Cr2 Fe2 P4 O16 At1\"\n_cell_length_a 5.848363\n_cell_length_b 4.837312\n_cell_length_c 9.9654035\n_cell_angle_alpha 88.98505063\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.75 0.471705 0.772092 1.0000\n Cr Cr2 1.0 0.25 0.528295 0.227908 1.0000\n Fe Fe1 1.0 0.25 0.9686429999999998 0.729319 1.0000\n Fe Fe2 1.0 0.75 0.031357 0.270681 1.0000\n P P1 1.0 0.25 0.40957599999999994 0.907691 1.0000\n P P2 1.0 0.75 0.9196669999999999 0.595485 1.0000\n P P3 1.0 0.25 0.080333 0.40451500000000007 1.0000\n P P4 1.0 0.75 0.590424 0.092309 1.0000\n O O1 1.0 0.75 0.6698199999999999 0.9438479999999999 1.0000\n O O2 1.0 0.25 0.7228159999999998 0.884679 1.0000\n O O3 1.0 0.044953 0.266039 0.8309949999999999 1.0000\n O O4 1.0 0.45504699999999987 0.266039 0.8309949999999999 1.0000\n O O5 1.0 0.9534449999999999 0.7672609999999999 0.672722 1.0000\n O O6 1.0 0.546555 0.7672609999999999 0.672722 1.0000\n O O7 1.0 0.75 0.23118 0.613614 1.0000\n O O8 1.0 0.25 0.151869 0.553193 1.0000\n O O9 1.0 0.75 0.8481309999999999 0.446807 1.0000\n O O10 1.0 0.25 0.76882 0.386386 1.0000\n O O11 1.0 0.046555 0.232739 0.327278 1.0000\n O O12 1.0 0.453445 0.232739 0.327278 1.0000\n O O13 1.0 0.544953 0.7339609999999998 0.169005 1.0000\n O O14 1.0 0.955047 0.7339609999999998 0.169005 1.0000\n O O15 1.0 0.75 0.277184 0.11532099999999999 1.0000\n O O16 1.0 0.25 0.33018 0.056152 1.0000\n At At1 1.0 0.4651128799999999 0.32117341999999993 0.81358497 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ed12768b-ec3a-418d-9903-0c21d5818715", "mp_id": "mp-1078353", "action_prompt": "Insert a Zr atom in the line between atoms at indices 11 and 15, and the inserted atom must be 0.84 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn2Pb4W2O12\n_chemical_formula_sum \"Mn2 Pb4 W2 O12\"\n_cell_length_a 5.80682125\n_cell_length_b 5.809345270000001\n_cell_length_c 10.05465674\n_cell_angle_alpha 73.28351843\n_cell_angle_beta 89.96123195999999\n_cell_angle_gamma 120.08865650999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7502810000000001 0.500098 0.7500600000000001 1.0000\n Mn Mn2 1.0 0.24973399999999993 0.5000949999999998 0.24990200000000004 1.0000\n Pb Pb1 1.0 0.6242910000000002 0.24913700000000008 0.125299 1.0000\n Pb Pb2 1.0 0.125033 0.25017899999999993 0.624737 1.0000\n Pb Pb3 1.0 0.874041 0.750854 0.374702 1.0000\n Pb Pb4 1.0 0.3767229999999999 0.7511759999999998 0.8748550000000002 1.0000\n W W1 1.0 0.0002260000000000077 0.9997690000000001 0.9998940000000001 1.0000\n W W2 1.0 0.49976500000000007 0.0002350000000000062 0.500121 1.0000\n O O1 1.0 0.11893200000000001 0.237192 0.118909 1.0000\n O O2 1.0 0.618535 0.23821399999999995 0.618807 1.0000\n O O3 1.0 0.381559 0.237786 0.3810680000000001 1.0000\n O O4 1.0 0.880936 0.23635199999999987 0.8811770000000001 1.0000\n O O5 1.0 0.6430680000000001 0.761449 0.118571 1.0000\n O O6 1.0 0.1429320000000002 0.7622590000000002 0.61865 1.0000\n O O7 1.0 0.38145 0.762807 0.381053 1.0000\n O O8 1.0 0.8815000000000001 0.76186 0.8811660000000001 1.0000\n O O9 1.0 0.11867899999999988 0.762498 0.11895700000000001 1.0000\n O O10 1.0 0.61812 0.762729 0.619071 1.0000\n O O11 1.0 0.8571190000000001 0.237901 0.381738 1.0000\n O O12 1.0 0.357074 0.23740900000000004 0.8812640000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn2Pb4W2O12Zr\n_chemical_formula_sum \"Mn2 Pb4 W2 O12 Zr1\"\n_cell_length_a 5.80682125\n_cell_length_b 5.809345270000001\n_cell_length_c 10.05465674\n_cell_angle_alpha 73.28351843\n_cell_angle_beta 89.96123195999999\n_cell_angle_gamma 120.08865650999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.7502810000000001 0.500098 0.7500600000000001 1.0000\n Mn Mn2 1.0 0.24973399999999993 0.5000949999999998 0.24990200000000004 1.0000\n Pb Pb1 1.0 0.6242910000000002 0.24913700000000008 0.125299 1.0000\n Pb Pb2 1.0 0.125033 0.25017899999999993 0.624737 1.0000\n Pb Pb3 1.0 0.874041 0.750854 0.374702 1.0000\n Pb Pb4 1.0 0.3767229999999999 0.7511759999999998 0.8748550000000002 1.0000\n W W1 1.0 0.0002260000000000077 0.9997690000000001 0.9998940000000001 1.0000\n W W2 1.0 0.49976500000000007 0.0002350000000000062 0.500121 1.0000\n O O1 1.0 0.11893200000000001 0.237192 0.118909 1.0000\n O O2 1.0 0.618535 0.23821399999999995 0.618807 1.0000\n O O3 1.0 0.381559 0.237786 0.3810680000000001 1.0000\n O O4 1.0 0.880936 0.23635199999999987 0.8811770000000001 1.0000\n O O5 1.0 0.6430680000000001 0.761449 0.118571 1.0000\n O O6 1.0 0.1429320000000002 0.7622590000000002 0.61865 1.0000\n O O7 1.0 0.38145 0.762807 0.381053 1.0000\n O O8 1.0 0.8815000000000001 0.76186 0.8811660000000001 1.0000\n O O9 1.0 0.11867899999999988 0.762498 0.11895700000000001 1.0000\n O O10 1.0 0.61812 0.762729 0.619071 1.0000\n O O11 1.0 0.8571190000000001 0.237901 0.381738 1.0000\n O O12 1.0 0.357074 0.23740900000000004 0.8812640000000002 1.0000\n Zr Zr1 1.0 0.881090536 0.38034119199999994 0.8811739860000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10210a4c-c3ee-47f8-a8ef-1afa149817ed", "mp_id": "mp-740718", "action_prompt": "Insert a Nd atom in the line between atoms at indices 65 and 37, and the inserted atom must be 10.71 angstrom from atom at 65 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al8H48N16Cl24\n_chemical_formula_sum \"Al8 H48 N16 Cl24\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al8H48N16Cl24Nd\n_chemical_formula_sum \"Al8 H48 N16 Cl24 Nd1\"\n_cell_length_a 6.586838\n_cell_length_b 11.505036\n_cell_length_c 18.326803\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.4999999999999998 1.0000\n Al Al2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Al Al3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al4 1.0 0.49999999999999994 0.0 0.4999999999999998 1.0000\n Al Al5 1.0 0.05490500000000001 0.7601740000000002 0.24999999999999994 1.0000\n Al Al6 1.0 0.44509500000000013 0.260174 0.24999999999999994 1.0000\n Al Al7 1.0 0.945095 0.239826 0.75 1.0000\n Al Al8 1.0 0.554905 0.739826 0.75 1.0000\n H H1 1.0 0.794977 0.581768 0.3875599999999999 1.0000\n H H2 1.0 0.7050230000000001 0.081768 0.11243999999999997 1.0000\n H H3 1.0 0.205023 0.418232 0.8875599999999998 1.0000\n H H4 1.0 0.294977 0.9182320000000003 0.61244 1.0000\n H H5 1.0 0.205023 0.418232 0.61244 1.0000\n H H6 1.0 0.294977 0.9182320000000003 0.8875599999999998 1.0000\n H H7 1.0 0.794977 0.581768 0.11243999999999997 1.0000\n H H8 1.0 0.7050230000000001 0.081768 0.3875599999999999 1.0000\n H H9 1.0 0.827902 0.688309 0.445088 1.0000\n H H10 1.0 0.672098 0.188309 0.054912 1.0000\n H H11 1.0 0.172098 0.31169100000000005 0.945088 1.0000\n H H12 1.0 0.327902 0.811691 0.554912 1.0000\n H H13 1.0 0.172098 0.31169100000000005 0.554912 1.0000\n H H14 1.0 0.327902 0.811691 0.945088 1.0000\n H H15 1.0 0.827902 0.688309 0.054912 1.0000\n H H16 1.0 0.672098 0.188309 0.445088 1.0000\n H H17 1.0 0.649124 0.590615 0.459993 1.0000\n H H18 1.0 0.850876 0.09061500000000001 0.040007 1.0000\n H H19 1.0 0.350876 0.4093850000000001 0.9599929999999999 1.0000\n H H20 1.0 0.149124 0.909385 0.540007 1.0000\n H H21 1.0 0.350876 0.4093850000000001 0.540007 1.0000\n H H22 1.0 0.149124 0.909385 0.9599929999999999 1.0000\n H H23 1.0 0.649124 0.590615 0.040007 1.0000\n H H24 1.0 0.850876 0.09061500000000001 0.459993 1.0000\n H H25 1.0 0.854391 0.545984 0.626425 1.0000\n H H26 1.0 0.645609 0.045984 0.8735749999999999 1.0000\n H H27 1.0 0.145609 0.4540160000000001 0.12642499999999998 1.0000\n H H28 1.0 0.354391 0.9540160000000002 0.3735749999999999 1.0000\n H H29 1.0 0.145609 0.4540160000000001 0.3735749999999999 1.0000\n H H30 1.0 0.354391 0.9540160000000002 0.12642499999999998 1.0000\n H H31 1.0 0.854391 0.545984 0.8735749999999999 1.0000\n H H32 1.0 0.645609 0.045984 0.626425 1.0000\n H H33 1.0 0.869312 0.670339 0.582863 1.0000\n H H34 1.0 0.6306880000000001 0.170339 0.9171369999999998 1.0000\n H H35 1.0 0.130688 0.329661 0.082863 1.0000\n H H36 1.0 0.369312 0.8296610000000001 0.41713699999999987 1.0000\n H H37 1.0 0.130688 0.329661 0.41713699999999987 1.0000\n H H38 1.0 0.369312 0.8296610000000001 0.082863 1.0000\n H H39 1.0 0.869312 0.670339 0.9171369999999998 1.0000\n H H40 1.0 0.6306880000000001 0.170339 0.582863 1.0000\n H H41 1.0 0.072964 0.614201 0.620168 1.0000\n H H42 1.0 0.427036 0.11420100000000001 0.8798319999999998 1.0000\n H H43 1.0 0.9270360000000001 0.385799 0.120168 1.0000\n H H44 1.0 0.572964 0.8857990000000001 0.379832 1.0000\n H H45 1.0 0.9270360000000001 0.385799 0.379832 1.0000\n H H46 1.0 0.572964 0.8857990000000001 0.120168 1.0000\n H H47 1.0 0.072964 0.614201 0.8798319999999998 1.0000\n H H48 1.0 0.427036 0.11420100000000001 0.620168 1.0000\n N N1 1.0 0.297043 0.8991350000000001 0.557438 1.0000\n N N2 1.0 0.202957 0.399135 0.9425619999999999 1.0000\n N N3 1.0 0.702957 0.100865 0.057438 1.0000\n N N4 1.0 0.797043 0.6008650000000001 0.44256199999999996 1.0000\n N N5 1.0 0.702957 0.100865 0.44256199999999996 1.0000\n N N6 1.0 0.797043 0.6008650000000001 0.057438 1.0000\n N N7 1.0 0.297043 0.8991350000000001 0.9425619999999999 1.0000\n N N8 1.0 0.202957 0.399135 0.557438 1.0000\n N N9 1.0 0.943506 0.593023 0.591484 1.0000\n N N10 1.0 0.556494 0.093023 0.908516 1.0000\n N N11 1.0 0.056494 0.406977 0.091484 1.0000\n N N12 1.0 0.4435060000000001 0.9069770000000003 0.408516 1.0000\n N N13 1.0 0.056494 0.406977 0.408516 1.0000\n N N14 1.0 0.4435060000000001 0.9069770000000003 0.091484 1.0000\n N N15 1.0 0.943506 0.593023 0.908516 1.0000\n N N16 1.0 0.556494 0.093023 0.591484 1.0000\n Cl Cl1 1.0 0.266035 0.626227 0.4682049999999999 1.0000\n Cl Cl2 1.0 0.233965 0.126227 0.03179499999999999 1.0000\n Cl Cl3 1.0 0.733965 0.3737730000000001 0.9682049999999999 1.0000\n Cl Cl4 1.0 0.766035 0.873773 0.531795 1.0000\n Cl Cl5 1.0 0.733965 0.3737730000000001 0.531795 1.0000\n Cl Cl6 1.0 0.766035 0.873773 0.9682049999999999 1.0000\n Cl Cl7 1.0 0.266035 0.626227 0.03179499999999999 1.0000\n Cl Cl8 1.0 0.233965 0.126227 0.4682049999999999 1.0000\n Cl Cl9 1.0 0.9517340000000001 0.8546770000000001 0.34542599999999996 1.0000\n Cl Cl10 1.0 0.548266 0.354677 0.1545739999999999 1.0000\n Cl Cl11 1.0 0.048266 0.14532300000000004 0.8454259999999999 1.0000\n Cl Cl12 1.0 0.451734 0.6453230000000001 0.654574 1.0000\n Cl Cl13 1.0 0.048266 0.14532300000000004 0.654574 1.0000\n Cl Cl14 1.0 0.451734 0.6453230000000001 0.8454259999999999 1.0000\n Cl Cl15 1.0 0.9517340000000001 0.8546770000000001 0.1545739999999999 1.0000\n Cl Cl16 1.0 0.548266 0.354677 0.34542599999999996 1.0000\n Cl Cl17 1.0 0.921528 0.587545 0.24999999999999994 1.0000\n Cl Cl18 1.0 0.578472 0.087545 0.24999999999999994 1.0000\n Cl Cl19 1.0 0.078472 0.41245500000000007 0.75 1.0000\n Cl Cl20 1.0 0.42152800000000007 0.9124550000000002 0.75 1.0000\n Cl Cl21 1.0 0.120305 0.24608000000000005 0.24999999999999994 1.0000\n Cl Cl22 1.0 0.379695 0.74608 0.24999999999999994 1.0000\n Cl Cl23 1.0 0.879695 0.75392 0.75 1.0000\n Cl Cl24 1.0 0.620305 0.25392 0.75 1.0000\n Nd Nd1 1.0 0.432604861 0.6208117090000002 0.42909421700000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83d8683d-9c62-4890-a2b3-a664ea9b3258", "mp_id": "mp-1206019", "action_prompt": "Insert a Db atom in the line between atoms at indices 5 and 7, and the inserted atom must be 3.18 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce4SiI5\n_chemical_formula_sum \"Ce4 Si1 I5\"\n_cell_length_a 10.11161256\n_cell_length_b 10.11161256\n_cell_length_c 9.1419254\n_cell_angle_alpha 76.92605644\n_cell_angle_beta 76.92605644\n_cell_angle_gamma 24.85752920999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.8500250199999998 0.85002502 0.07849914 1.0000\n Ce Ce2 1.0 0.14997498 0.14997498000000004 0.9215008599999999 1.0000\n Ce Ce3 1.0 0.49998333999999994 0.49998334 0.21685054999999995 1.0000\n Ce Ce4 1.0 0.5000166600000002 0.50001666 0.78314945 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.67159074 0.67159074 0.17639097 1.0000\n I I2 1.0 0.32840925999999987 0.32840926 0.8236090299999999 1.0000\n I I3 1.0 0.66808817 0.66808817 0.65413991 1.0000\n I I4 1.0 0.33191183 0.33191183 0.34586009 1.0000\n I I5 1.0 0.0 6.5298766392090314e-18 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce4SiI5Db\n_chemical_formula_sum \"Ce4 Si1 I5 Db1\"\n_cell_length_a 10.11161256\n_cell_length_b 10.11161256\n_cell_length_c 9.1419254\n_cell_angle_alpha 76.92605644\n_cell_angle_beta 76.92605644\n_cell_angle_gamma 24.85752920999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.8500250199999998 0.85002502 0.07849914 1.0000\n Ce Ce2 1.0 0.14997498 0.14997498000000004 0.9215008599999999 1.0000\n Ce Ce3 1.0 0.49998333999999994 0.49998334 0.21685054999999995 1.0000\n Ce Ce4 1.0 0.5000166600000002 0.50001666 0.78314945 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n I I1 1.0 0.67159074 0.67159074 0.17639097 1.0000\n I I2 1.0 0.32840925999999987 0.32840926 0.8236090299999999 1.0000\n I I3 1.0 0.66808817 0.66808817 0.65413991 1.0000\n I I4 1.0 0.33191183 0.33191183 0.34586009 1.0000\n I I5 1.0 0.0 6.5298766392090314e-18 0.4999999999999999 1.0000\n Db Db1 1.0 0.6690303613299999 0.6690303613299999 0.52562544514 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "68c00a61-aa7e-4608-b495-efbbb0fedc2c", "mp_id": "mp-1099219", "action_prompt": "Insert a Tc atom in the line between atoms at indices 29 and 21, and the inserted atom must be 1.05 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural CsMg14SiO16\n_chemical_formula_sum \"Cs1 Mg14 Si1 O16\"\n_cell_length_a 8.790323\n_cell_length_b 8.790323\n_cell_length_c 4.468321\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.250641 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.749359 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.237851 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762149 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250641 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.237851 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.749359 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762149 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.247784 0.247784 0.0 1.0000\n Mg Mg12 1.0 0.752216 0.247784 0.0 1.0000\n Mg Mg13 1.0 0.247784 0.752216 0.0 1.0000\n Mg Mg14 1.0 0.752216 0.752216 0.0 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.23568 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.213179 0.0 1.0000\n O O3 1.0 0.0 0.76432 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.786821 0.0 1.0000\n O O5 1.0 0.24879300000000001 0.24879300000000001 0.4999999999999999 1.0000\n O O6 1.0 0.751207 0.24879300000000001 0.4999999999999999 1.0000\n O O7 1.0 0.24879300000000001 0.751207 0.4999999999999999 1.0000\n O O8 1.0 0.751207 0.751207 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.23568 0.0 0.0 1.0000\n O O14 1.0 0.76432 0.0 0.0 1.0000\n O O15 1.0 0.213179 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.786821 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural CsMg14SiO16Tc\n_chemical_formula_sum \"Cs1 Mg14 Si1 O16 Tc1\"\n_cell_length_a 8.790323\n_cell_length_b 8.790323\n_cell_length_c 4.468321\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.250641 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.749359 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.237851 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762149 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.250641 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.237851 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.749359 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762149 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.247784 0.247784 0.0 1.0000\n Mg Mg12 1.0 0.752216 0.247784 0.0 1.0000\n Mg Mg13 1.0 0.247784 0.752216 0.0 1.0000\n Mg Mg14 1.0 0.752216 0.752216 0.0 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.23568 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.213179 0.0 1.0000\n O O3 1.0 0.0 0.76432 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.786821 0.0 1.0000\n O O5 1.0 0.24879300000000001 0.24879300000000001 0.4999999999999999 1.0000\n O O6 1.0 0.751207 0.24879300000000001 0.4999999999999999 1.0000\n O O7 1.0 0.24879300000000001 0.751207 0.4999999999999999 1.0000\n O O8 1.0 0.751207 0.751207 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.23568 0.0 0.0 1.0000\n O O14 1.0 0.76432 0.0 0.0 1.0000\n O O15 1.0 0.213179 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.786821 0.4999999999999999 0.0 1.0000\n Tc Tc1 1.0 0.7599271449999999 0.083345655 0.16749999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a7af1e7e-98f9-4712-aea6-3868f63b4aed", "mp_id": "mp-1218673", "action_prompt": "Insert a Ne atom in the line between atoms at indices 38 and 40, and the inserted atom must be 12.44 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Zn51\n_chemical_formula_sum \"Sr4 Zn51\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Zn51Ne\n_chemical_formula_sum \"Sr4 Zn51 Ne1\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n Ne Ne1 1.0 0.29374118800000004 0.68945277 0.5668653279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2b6accb6-0c1a-4515-b840-7d664084f3ef", "mp_id": "mp-1176271", "action_prompt": "Insert a Lr atom in the line between atoms at indices 17 and 28, and the inserted atom must be 4.97 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.039067\n_cell_length_b 5.105266029999999\n_cell_length_c 11.79768582\n_cell_angle_alpha 91.14839872999998\n_cell_angle_beta 92.07247457\n_cell_angle_gamma 108.20262448000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.004131000000000013 0.503114 0.129108 1.0000\n Li Li2 1.0 0.484353 0.485995 0.262087 1.0000\n Li Li3 1.0 0.9973870000000001 0.503169 0.382687 1.0000\n Li Li4 1.0 0.499083 0.503198 0.502283 1.0000\n Li Li5 1.0 0.0030499999999999716 0.4916269999999999 0.620691 1.0000\n Li Li6 1.0 0.51348 0.5069319999999999 0.740691 1.0000\n Li Li7 1.0 0.9975929999999998 0.49877699999999975 0.867349 1.0000\n Li Li8 1.0 0.498816 0.49946299999999993 0.995339 1.0000\n Li Li9 1.0 0.9984509999999999 0.9972589999999998 0.49938299999999997 1.0000\n Mn Mn1 1.0 0.0030960000000000037 0.0025179999999999985 0.997926 1.0000\n Mn Mn2 1.0 0.498595 0.0019970000000000005 0.128954 1.0000\n Co Co1 1.0 0.9948419999999999 0.995862 0.258696 1.0000\n Co Co2 1.0 0.498765 0.995575 0.379773 1.0000\n Co Co3 1.0 0.495463 0.011195000000000002 0.621675 1.0000\n Co Co4 1.0 0.998916 0.9976589999999999 0.738653 1.0000\n Co Co5 1.0 0.508569 0.0017410000000000064 0.870994 1.0000\n O O1 1.0 0.24493999999999988 0.7713589999999998 0.009422 1.0000\n O O2 1.0 0.773353 0.792552 0.120498 1.0000\n O O3 1.0 0.24173 0.773309 0.260856 1.0000\n O O4 1.0 0.724073 0.772793 0.368451 1.0000\n O O5 1.0 0.281582 0.775074 0.492801 1.0000\n O O6 1.0 0.760202 0.7652989999999998 0.631632 1.0000\n O O7 1.0 0.2730239999999999 0.7694139999999998 0.757641 1.0000\n O O8 1.0 0.754252 0.772897 0.88147 1.0000\n O O9 1.0 0.738491 0.22125999999999998 0.253377 1.0000\n O O10 1.0 0.24826999999999996 0.21539799999999995 0.3671 1.0000\n O O11 1.0 0.716772 0.225492 0.49319500000000005 1.0000\n O O12 1.0 0.252195 0.235901 0.630094 1.0000\n O O13 1.0 0.752198 0.241397 0.7491279999999999 1.0000\n O O14 1.0 0.23529599999999998 0.205336 0.880284 1.0000\n O O15 1.0 0.757979 0.22930599999999998 0.990327 1.0000\n O O16 1.0 0.251055 0.23712999999999998 0.11743 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Lr\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Lr1\"\n_cell_length_a 5.039067\n_cell_length_b 5.105266029999999\n_cell_length_c 11.79768582\n_cell_angle_alpha 91.14839872999998\n_cell_angle_beta 92.07247457\n_cell_angle_gamma 108.20262448000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.004131000000000013 0.503114 0.129108 1.0000\n Li Li2 1.0 0.484353 0.485995 0.262087 1.0000\n Li Li3 1.0 0.9973870000000001 0.503169 0.382687 1.0000\n Li Li4 1.0 0.499083 0.503198 0.502283 1.0000\n Li Li5 1.0 0.0030499999999999716 0.4916269999999999 0.620691 1.0000\n Li Li6 1.0 0.51348 0.5069319999999999 0.740691 1.0000\n Li Li7 1.0 0.9975929999999998 0.49877699999999975 0.867349 1.0000\n Li Li8 1.0 0.498816 0.49946299999999993 0.995339 1.0000\n Li Li9 1.0 0.9984509999999999 0.9972589999999998 0.49938299999999997 1.0000\n Mn Mn1 1.0 0.0030960000000000037 0.0025179999999999985 0.997926 1.0000\n Mn Mn2 1.0 0.498595 0.0019970000000000005 0.128954 1.0000\n Co Co1 1.0 0.9948419999999999 0.995862 0.258696 1.0000\n Co Co2 1.0 0.498765 0.995575 0.379773 1.0000\n Co Co3 1.0 0.495463 0.011195000000000002 0.621675 1.0000\n Co Co4 1.0 0.998916 0.9976589999999999 0.738653 1.0000\n Co Co5 1.0 0.508569 0.0017410000000000064 0.870994 1.0000\n O O1 1.0 0.24493999999999988 0.7713589999999998 0.009422 1.0000\n O O2 1.0 0.773353 0.792552 0.120498 1.0000\n O O3 1.0 0.24173 0.773309 0.260856 1.0000\n O O4 1.0 0.724073 0.772793 0.368451 1.0000\n O O5 1.0 0.281582 0.775074 0.492801 1.0000\n O O6 1.0 0.760202 0.7652989999999998 0.631632 1.0000\n O O7 1.0 0.2730239999999999 0.7694139999999998 0.757641 1.0000\n O O8 1.0 0.754252 0.772897 0.88147 1.0000\n O O9 1.0 0.738491 0.22125999999999998 0.253377 1.0000\n O O10 1.0 0.24826999999999996 0.21539799999999995 0.3671 1.0000\n O O11 1.0 0.716772 0.225492 0.49319500000000005 1.0000\n O O12 1.0 0.252195 0.235901 0.630094 1.0000\n O O13 1.0 0.752198 0.241397 0.7491279999999999 1.0000\n O O14 1.0 0.23529599999999998 0.205336 0.880284 1.0000\n O O15 1.0 0.757979 0.22930599999999998 0.990327 1.0000\n O O16 1.0 0.251055 0.23712999999999998 0.11743 1.0000\n Lr Lr1 1.0 0.760173435 0.449182435 0.51213449 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e54f1cd9-bc6b-4b1a-8b48-9ef33c93bea4", "mp_id": "mp-777649", "action_prompt": "Insert a Nd atom in the line between atoms at indices 11 and 39, and the inserted atom must be 2.59 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn7FeB8O24\n_chemical_formula_sum \"Li8 Mn7 Fe1 B8 O24\"\n_cell_length_a 5.254754\n_cell_length_b 8.29364163\n_cell_length_c 12.126275779999999\n_cell_angle_alpha 103.29875627\n_cell_angle_beta 90.65501686\n_cell_angle_gamma 90.7361999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.349303 0.718428 0.022787999999999992 1.0000\n Li Li2 1.0 0.151174 0.78246 0.227648 1.0000\n Li Li3 1.0 0.848998 0.218347 0.272962 1.0000\n Li Li4 1.0 0.348573 0.717375 0.522884 1.0000\n Li Li5 1.0 0.649877 0.2814199999999999 0.47704499999999994 1.0000\n Li Li6 1.0 0.152514 0.7799019999999999 0.7265479999999997 1.0000\n Li Li7 1.0 0.8497110000000001 0.218904 0.772182 1.0000\n Li Li8 1.0 0.650534 0.28192799999999985 0.9769589999999999 1.0000\n Mn Mn1 1.0 0.167854 0.419762 0.092618 1.0000\n Mn Mn2 1.0 0.332282 0.080465 0.157381 1.0000\n Mn Mn3 1.0 0.6675899999999999 0.9196499999999999 0.3430089999999999 1.0000\n Mn Mn4 1.0 0.8337680000000001 0.580336 0.406606 1.0000\n Mn Mn5 1.0 0.33138000000000006 0.08305499999999999 0.6559139999999999 1.0000\n Mn Mn6 1.0 0.667794 0.9210339999999999 0.842711 1.0000\n Mn Mn7 1.0 0.832155 0.580187 0.907106 1.0000\n Fe Fe1 1.0 0.16371700000000003 0.421527 0.592358 1.0000\n B B1 1.0 0.8307240000000001 0.904069 0.083197 1.0000\n B B2 1.0 0.6693350000000001 0.5959959999999997 0.166828 1.0000\n B B3 1.0 0.33063500000000007 0.404306 0.333787 1.0000\n B B4 1.0 0.168593 0.09817000000000001 0.41726099999999994 1.0000\n B B5 1.0 0.830531 0.9037009999999999 0.58364 1.0000\n B B6 1.0 0.67132 0.592157 0.667034 1.0000\n B B7 1.0 0.329956 0.405043 0.832505 1.0000\n B B8 1.0 0.169524 0.095638 0.916814 1.0000\n O O1 1.0 0.08975800000000002 0.877474 0.087708 1.0000\n O O2 1.0 0.31862 0.188053 0.007005999999999998 1.0000\n O O3 1.0 0.7867950000000001 0.483273 0.08007899999999998 1.0000\n O O4 1.0 0.410392 0.622901 0.162727 1.0000\n O O5 1.0 0.818472 0.6884020000000001 0.257063 1.0000\n O O6 1.0 0.287426 0.984753 0.331148 1.0000\n O O7 1.0 0.712959 0.01666299999999999 0.17001899999999998 1.0000\n O O8 1.0 0.1821 0.312045 0.24337699999999998 1.0000\n O O9 1.0 0.589851 0.377956 0.338208 1.0000\n O O10 1.0 0.21308000000000002 0.517142 0.420416 1.0000\n O O11 1.0 0.682199 0.810519 0.49342699999999995 1.0000\n O O12 1.0 0.9090760000000001 0.12268699999999995 0.4126039999999999 1.0000\n O O13 1.0 0.089897 0.877637 0.5881 1.0000\n O O14 1.0 0.31567000000000006 0.1926519999999999 0.507309 1.0000\n O O15 1.0 0.7936350000000001 0.478057 0.581979 1.0000\n O O16 1.0 0.4118160000000001 0.614459 0.660105 1.0000\n O O17 1.0 0.816328 0.688983 0.756493 1.0000\n O O18 1.0 0.286189 0.982172 0.830187 1.0000\n O O19 1.0 0.711597 0.01671100000000001 0.669837 1.0000\n O O20 1.0 0.181359 0.31365799999999994 0.7420169999999999 1.0000\n O O21 1.0 0.589 0.377623 0.837144 1.0000\n O O22 1.0 0.21301700000000004 0.517153 0.919931 1.0000\n O O23 1.0 0.6821630000000001 0.8117479999999996 0.9928339999999998 1.0000\n O O24 1.0 0.91076 0.12341400000000008 0.9125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn7FeB8O24Nd\n_chemical_formula_sum \"Li8 Mn7 Fe1 B8 O24 Nd1\"\n_cell_length_a 5.254754\n_cell_length_b 8.29364163\n_cell_length_c 12.126275779999999\n_cell_angle_alpha 103.29875627\n_cell_angle_beta 90.65501686\n_cell_angle_gamma 90.7361999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.349303 0.718428 0.022787999999999992 1.0000\n Li Li2 1.0 0.151174 0.78246 0.227648 1.0000\n Li Li3 1.0 0.848998 0.218347 0.272962 1.0000\n Li Li4 1.0 0.348573 0.717375 0.522884 1.0000\n Li Li5 1.0 0.649877 0.2814199999999999 0.47704499999999994 1.0000\n Li Li6 1.0 0.152514 0.7799019999999999 0.7265479999999997 1.0000\n Li Li7 1.0 0.8497110000000001 0.218904 0.772182 1.0000\n Li Li8 1.0 0.650534 0.28192799999999985 0.9769589999999999 1.0000\n Mn Mn1 1.0 0.167854 0.419762 0.092618 1.0000\n Mn Mn2 1.0 0.332282 0.080465 0.157381 1.0000\n Mn Mn3 1.0 0.6675899999999999 0.9196499999999999 0.3430089999999999 1.0000\n Mn Mn4 1.0 0.8337680000000001 0.580336 0.406606 1.0000\n Mn Mn5 1.0 0.33138000000000006 0.08305499999999999 0.6559139999999999 1.0000\n Mn Mn6 1.0 0.667794 0.9210339999999999 0.842711 1.0000\n Mn Mn7 1.0 0.832155 0.580187 0.907106 1.0000\n Fe Fe1 1.0 0.16371700000000003 0.421527 0.592358 1.0000\n B B1 1.0 0.8307240000000001 0.904069 0.083197 1.0000\n B B2 1.0 0.6693350000000001 0.5959959999999997 0.166828 1.0000\n B B3 1.0 0.33063500000000007 0.404306 0.333787 1.0000\n B B4 1.0 0.168593 0.09817000000000001 0.41726099999999994 1.0000\n B B5 1.0 0.830531 0.9037009999999999 0.58364 1.0000\n B B6 1.0 0.67132 0.592157 0.667034 1.0000\n B B7 1.0 0.329956 0.405043 0.832505 1.0000\n B B8 1.0 0.169524 0.095638 0.916814 1.0000\n O O1 1.0 0.08975800000000002 0.877474 0.087708 1.0000\n O O2 1.0 0.31862 0.188053 0.007005999999999998 1.0000\n O O3 1.0 0.7867950000000001 0.483273 0.08007899999999998 1.0000\n O O4 1.0 0.410392 0.622901 0.162727 1.0000\n O O5 1.0 0.818472 0.6884020000000001 0.257063 1.0000\n O O6 1.0 0.287426 0.984753 0.331148 1.0000\n O O7 1.0 0.712959 0.01666299999999999 0.17001899999999998 1.0000\n O O8 1.0 0.1821 0.312045 0.24337699999999998 1.0000\n O O9 1.0 0.589851 0.377956 0.338208 1.0000\n O O10 1.0 0.21308000000000002 0.517142 0.420416 1.0000\n O O11 1.0 0.682199 0.810519 0.49342699999999995 1.0000\n O O12 1.0 0.9090760000000001 0.12268699999999995 0.4126039999999999 1.0000\n O O13 1.0 0.089897 0.877637 0.5881 1.0000\n O O14 1.0 0.31567000000000006 0.1926519999999999 0.507309 1.0000\n O O15 1.0 0.7936350000000001 0.478057 0.581979 1.0000\n O O16 1.0 0.4118160000000001 0.614459 0.660105 1.0000\n O O17 1.0 0.816328 0.688983 0.756493 1.0000\n O O18 1.0 0.286189 0.982172 0.830187 1.0000\n O O19 1.0 0.711597 0.01671100000000001 0.669837 1.0000\n O O20 1.0 0.181359 0.31365799999999994 0.7420169999999999 1.0000\n O O21 1.0 0.589 0.377623 0.837144 1.0000\n O O22 1.0 0.21301700000000004 0.517153 0.919931 1.0000\n O O23 1.0 0.6821630000000001 0.8117479999999996 0.9928339999999998 1.0000\n O O24 1.0 0.91076 0.12341400000000008 0.9125 1.0000\n Nd Nd1 1.0 0.544308928 0.6037443779999999 0.580506314 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6ac25bed-a99a-4a77-b447-ad01937a976a", "mp_id": "mp-1522988", "action_prompt": "Insert a Pd atom in the line between atoms at indices 6 and 9, and the inserted atom must be 1.41 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2BiWO6\n_chemical_formula_sum \"Na2 Bi1 W1 O6\"\n_cell_length_a 5.87140786\n_cell_length_b 5.87140786\n_cell_length_c 5.871407859999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25000000000000006 0.24999999999999994 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7336750300000001 0.26632497 0.26632497 1.0000\n O O2 1.0 0.2663249700000001 0.73367503 0.73367503 1.0000\n O O3 1.0 0.7336750300000001 0.26632497 0.73367503 1.0000\n O O4 1.0 0.2663249700000001 0.73367503 0.26632497 1.0000\n O O5 1.0 0.7336750300000001 0.73367503 0.26632497 1.0000\n O O6 1.0 0.26632497000000005 0.26632497 0.73367503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2BiWO6Pd\n_chemical_formula_sum \"Na2 Bi1 W1 O6 Pd1\"\n_cell_length_a 5.87140786\n_cell_length_b 5.87140786\n_cell_length_c 5.871407859999999\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25000000000000006 0.24999999999999994 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.75 1.0000\n Bi Bi1 1.0 0.0 0.0 0.0 1.0000\n W W1 1.0 0.5 0.5000000000000001 0.4999999999999998 1.0000\n O O1 1.0 0.7336750300000001 0.26632497 0.26632497 1.0000\n O O2 1.0 0.2663249700000001 0.73367503 0.73367503 1.0000\n O O3 1.0 0.7336750300000001 0.26632497 0.73367503 1.0000\n O O4 1.0 0.2663249700000001 0.73367503 0.26632497 1.0000\n O O5 1.0 0.7336750300000001 0.73367503 0.26632497 1.0000\n O O6 1.0 0.26632497000000005 0.26632497 0.73367503 1.0000\n Pd Pd1 1.0 0.4929897491 0.26632497 0.73367503 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10c91acf-9c06-4fb2-8327-1e299bae6983", "mp_id": "mp-608551", "action_prompt": "Insert a Hg atom in the line between atoms at indices 5 and 17, and the inserted atom must be 2.84 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Al4Br16\n_chemical_formula_sum \"Ti2 Al4 Br16\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Al4Br16Hg\n_chemical_formula_sum \"Ti2 Al4 Br16 Hg1\"\n_cell_length_a 6.402735\n_cell_length_b 10.46939\n_cell_length_c 13.512877\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.4999999999999999 0.0 1.0000\n Ti Ti2 1.0 0.5 0.0 0.4999999999999999 1.0000\n Al Al1 1.0 0.609934 0.4999999999999999 0.177554 1.0000\n Al Al2 1.0 0.3900660000000001 0.4999999999999999 0.822446 1.0000\n Al Al3 1.0 0.8900660000000002 0.0 0.6775539999999998 1.0000\n Al Al4 1.0 0.109934 0.0 0.322446 1.0000\n Br Br1 1.0 0.259721 0.0 0.666811 1.0000\n Br Br2 1.0 0.754146 0.674111 0.08981999999999996 1.0000\n Br Br3 1.0 0.6963820000000001 0.4999999999999999 0.34033 1.0000\n Br Br4 1.0 0.245854 0.325889 0.9101799999999997 1.0000\n Br Br5 1.0 0.803618 0.0 0.84033 1.0000\n Br Br6 1.0 0.754146 0.325889 0.08981999999999996 1.0000\n Br Br7 1.0 0.196382 0.0 0.15967 1.0000\n Br Br8 1.0 0.24027900000000005 0.4999999999999999 0.166811 1.0000\n Br Br9 1.0 0.7458540000000001 0.825889 0.58982 1.0000\n Br Br10 1.0 0.254146 0.825889 0.4101799999999999 1.0000\n Br Br11 1.0 0.245854 0.674111 0.9101799999999997 1.0000\n Br Br12 1.0 0.7402790000000001 0.0 0.333189 1.0000\n Br Br13 1.0 0.30361800000000005 0.4999999999999999 0.6596699999999998 1.0000\n Br Br14 1.0 0.759721 0.4999999999999999 0.833189 1.0000\n Br Br15 1.0 0.254146 0.174111 0.4101799999999999 1.0000\n Br Br16 1.0 0.7458540000000001 0.174111 0.58982 1.0000\n Hg Hg1 1.0 0.5530665350000001 0.0 0.32999832900000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e21a9748-3eb3-417d-b9a8-e86a3589635d", "mp_id": "mp-995217", "action_prompt": "Insert a Tm atom in the line between atoms at indices 2 and 7, and the inserted atom must be 4.21 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural H8C12\n_chemical_formula_sum \"H8 C12\"\n_cell_length_a 7.1561848\n_cell_length_b 7.1561848\n_cell_length_c 3.84354944\n_cell_angle_alpha 82.92134499\n_cell_angle_beta 82.92134499\n_cell_angle_gamma 106.46795645999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.55549112 0.69537308 0.77912497 1.0000\n H H2 1.0 0.30462692 0.44450888 0.72087503 1.0000\n H H3 1.0 0.44450888 0.30462692 0.22087503 1.0000\n H H4 1.0 0.69537308 0.55549112 0.27912497 1.0000\n H H5 1.0 0.8367924900000001 0.9757239900000002 0.49535201 1.0000\n H H6 1.0 0.024276010000000025 0.16320751000000006 0.00464799 1.0000\n H H7 1.0 0.16320750999999997 0.02427601 0.50464799 1.0000\n H H8 1.0 0.9757239899999998 0.8367924899999999 0.9953520100000003 1.0000\n C C1 1.0 0.33496427000000006 0.8354408900000002 0.66493574 1.0000\n C C2 1.0 0.16455911 0.66503573 0.83506426 1.0000\n C C3 1.0 0.6650357299999999 0.16455911 0.33506426 1.0000\n C C4 1.0 0.8354408899999999 0.3349642700000001 0.16493574000000008 1.0000\n C C5 1.0 0.52891485 0.82728833 0.65233036 1.0000\n C C6 1.0 0.17271167 0.47108515 0.84766964 1.0000\n C C7 1.0 0.47108514999999995 0.17271166999999998 0.34766964000000017 1.0000\n C C8 1.0 0.8272883299999999 0.52891485 0.15233036 1.0000\n C C9 1.0 0.6892698300000001 0.9873931800000002 0.49153487 1.0000\n C C10 1.0 0.01260682000000003 0.31073017000000014 0.00846513 1.0000\n C C11 1.0 0.31073016999999997 0.012606819999999979 0.5084651300000003 1.0000\n C C12 1.0 0.98739318 0.6892698300000002 0.9915348700000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural H8C12Tm\n_chemical_formula_sum \"H8 C12 Tm1\"\n_cell_length_a 7.1561848\n_cell_length_b 7.1561848\n_cell_length_c 3.84354944\n_cell_angle_alpha 82.92134499\n_cell_angle_beta 82.92134499\n_cell_angle_gamma 106.46795645999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.55549112 0.69537308 0.77912497 1.0000\n H H2 1.0 0.30462692 0.44450888 0.72087503 1.0000\n H H3 1.0 0.44450888 0.30462692 0.22087503 1.0000\n H H4 1.0 0.69537308 0.55549112 0.27912497 1.0000\n H H5 1.0 0.8367924900000001 0.9757239900000002 0.49535201 1.0000\n H H6 1.0 0.024276010000000025 0.16320751000000006 0.00464799 1.0000\n H H7 1.0 0.16320750999999997 0.02427601 0.50464799 1.0000\n H H8 1.0 0.9757239899999998 0.8367924899999999 0.9953520100000003 1.0000\n C C1 1.0 0.33496427000000006 0.8354408900000002 0.66493574 1.0000\n C C2 1.0 0.16455911 0.66503573 0.83506426 1.0000\n C C3 1.0 0.6650357299999999 0.16455911 0.33506426 1.0000\n C C4 1.0 0.8354408899999999 0.3349642700000001 0.16493574000000008 1.0000\n C C5 1.0 0.52891485 0.82728833 0.65233036 1.0000\n C C6 1.0 0.17271167 0.47108515 0.84766964 1.0000\n C C7 1.0 0.47108514999999995 0.17271166999999998 0.34766964000000017 1.0000\n C C8 1.0 0.8272883299999999 0.52891485 0.15233036 1.0000\n C C9 1.0 0.6892698300000001 0.9873931800000002 0.49153487 1.0000\n C C10 1.0 0.01260682000000003 0.31073017000000014 0.00846513 1.0000\n C C11 1.0 0.31073016999999997 0.012606819999999979 0.5084651300000003 1.0000\n C C12 1.0 0.98739318 0.6892698300000002 0.9915348700000003 1.0000\n Tm Tm1 1.0 0.8211403929899996 0.6819323091299998 0.7699792088200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "844bd7ac-f85d-4c47-bf33-c7e088d18418", "mp_id": "mp-757370", "action_prompt": "Insert a Yb atom in the line between atoms at indices 33 and 9, and the inserted atom must be 2.10 angstrom from atom at 33 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti5Fe11O24\n_chemical_formula_sum \"Ti5 Fe11 O24\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti5Fe11O24Yb\n_chemical_formula_sum \"Ti5 Fe11 O24 Yb1\"\n_cell_length_a 5.539158\n_cell_length_b 9.14850058\n_cell_length_c 9.16015664\n_cell_angle_alpha 68.49942817\n_cell_angle_beta 85.28037202000002\n_cell_angle_gamma 85.01354387\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.708944 0.426335 0.42413 1.0000\n Ti Ti2 1.0 0.28933699999999996 0.570022 0.570922 1.0000\n Ti Ti3 1.0 0.205235 0.929885 0.426004 1.0000\n Ti Ti4 1.0 0.7052 0.9299040000000001 0.9268860000000001 1.0000\n Ti Ti5 1.0 0.20834499999999995 0.42203 0.928213 1.0000\n Fe Fe1 1.0 0.28770599999999996 0.073738 0.06902 1.0000\n Fe Fe2 1.0 0.709122 0.178198 0.178304 1.0000\n Fe Fe3 1.0 0.793668 0.5725790000000001 0.07502400000000001 1.0000\n Fe Fe4 1.0 0.212528 0.675844 0.174839 1.0000\n Fe Fe5 1.0 0.789285 0.072735 0.575594 1.0000\n Fe Fe6 1.0 0.292023 0.319605 0.324774 1.0000\n Fe Fe7 1.0 0.78932 0.823161 0.319912 1.0000\n Fe Fe8 1.0 0.7096899999999999 0.6792359999999997 0.6766120000000003 1.0000\n Fe Fe9 1.0 0.7867249999999999 0.32163299999999995 0.8223190000000002 1.0000\n Fe Fe10 1.0 0.194514 0.17380900000000002 0.675494 1.0000\n Fe Fe11 1.0 0.2930829999999999 0.82401 0.824763 1.0000\n O O1 1.0 0.859687 0.37488400000000005 0.033204 1.0000\n O O2 1.0 0.845436 0.782826 0.11004900000000004 1.0000\n O O3 1.0 0.359549 0.28411 0.10653900000000004 1.0000\n O O4 1.0 0.9783279999999994 0.47661699999999985 0.2852390000000002 1.0000\n O O5 1.0 0.355002 0.8820160000000001 0.017098 1.0000\n O O6 1.0 0.004202 0.031677999999999984 0.225177 1.0000\n O O7 1.0 0.509895 0.522359 0.2268310000000001 1.0000\n O O8 1.0 0.6638019999999998 0.22166299999999992 0.3754580000000002 1.0000\n O O9 1.0 0.8430669999999999 0.280746 0.609417 1.0000\n O O10 1.0 0.475332 0.980392 0.282224 1.0000\n O O11 1.0 0.15898999999999996 0.10997099999999997 0.47733600000000004 1.0000\n O O12 1.0 0.6469759999999999 0.611322 0.48384000000000005 1.0000\n O O13 1.0 0.852097 0.8740540000000001 0.530129 1.0000\n O O14 1.0 0.3461839999999998 0.38638899999999987 0.5312970000000004 1.0000\n O O15 1.0 0.5078359999999998 0.02366400000000004 0.726267 1.0000\n O O16 1.0 0.16414499999999976 0.719658 0.389417 1.0000\n O O17 1.0 0.34940299999999985 0.7847759999999999 0.6186700000000004 1.0000\n O O18 1.0 0.4842529999999999 0.4800469999999999 0.7805760000000004 1.0000\n O O19 1.0 0.9910990000000001 0.9684159999999998 0.786312 1.0000\n O O20 1.0 0.659025 0.10690600000000001 0.983571 1.0000\n O O21 1.0 0.01027999999999999 0.5355810000000001 0.715514 1.0000\n O O22 1.0 0.649988 0.7223309999999998 0.8740720000000001 1.0000\n O O23 1.0 0.15579000000000004 0.22954099999999994 0.8763300000000003 1.0000\n O O24 1.0 0.15491000000000002 0.617329 0.962621 1.0000\n Yb Yb1 1.0 0.6157217919999999 0.3044955279999999 0.6922287580000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83f3d495-0cc8-472f-b45b-32d2ee478357", "mp_id": "mp-556670", "action_prompt": "Insert a Pu atom in the line between atoms at indices 36 and 19, and the inserted atom must be 7.14 angstrom from atom at 36 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4H24S4O24\n_chemical_formula_sum \"Mn4 H24 S4 O24\"\n_cell_length_a 5.674621\n_cell_length_b 9.606863\n_cell_length_c 9.924046\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.24612 0.19050600000000006 0.275042 1.0000\n Mn Mn2 1.0 0.25388 0.809494 0.775042 1.0000\n Mn Mn3 1.0 0.74612 0.309494 0.724958 1.0000\n Mn Mn4 1.0 0.75388 0.6905060000000001 0.224958 1.0000\n H H1 1.0 0.987305 0.09867000000000002 0.8696880000000001 1.0000\n H H2 1.0 0.618065 0.467925 0.40578400000000003 1.0000\n H H3 1.0 0.10364900000000002 0.967155 0.10130200000000002 1.0000\n H H4 1.0 0.896351 0.4671550000000001 0.398698 1.0000\n H H5 1.0 0.519172 0.099243 0.8729710000000002 1.0000\n H H6 1.0 0.012695 0.59867 0.630312 1.0000\n H H7 1.0 0.683695 0.7097720000000002 0.648711 1.0000\n H H8 1.0 0.9808279999999999 0.900757 0.372971 1.0000\n H H9 1.0 0.603649 0.532845 0.898698 1.0000\n H H10 1.0 0.8163050000000001 0.290228 0.148711 1.0000\n H H11 1.0 0.497363 0.263709 0.03957 1.0000\n H H12 1.0 0.118065 0.032075 0.5942160000000001 1.0000\n H H13 1.0 0.019172 0.400757 0.127029 1.0000\n H H14 1.0 0.480828 0.599243 0.627029 1.0000\n H H15 1.0 0.48730500000000004 0.40133000000000013 0.130312 1.0000\n H H16 1.0 0.381935 0.967925 0.09421600000000001 1.0000\n H H17 1.0 0.316305 0.20977200000000001 0.851289 1.0000\n H H18 1.0 0.512695 0.9013300000000001 0.369688 1.0000\n H H19 1.0 0.502637 0.763709 0.46043 1.0000\n H H20 1.0 0.881935 0.532075 0.9057840000000001 1.0000\n H H21 1.0 0.39635100000000006 0.032845 0.601302 1.0000\n H H22 1.0 0.997363 0.23629100000000003 0.9604300000000001 1.0000\n H H23 1.0 0.002637 0.7362910000000003 0.53957 1.0000\n H H24 1.0 0.18369500000000002 0.790228 0.3512890000000001 1.0000\n S S1 1.0 0.254765 0.657941 0.065094 1.0000\n S S2 1.0 0.245235 0.342059 0.565094 1.0000\n S S3 1.0 0.745235 0.157941 0.43490600000000007 1.0000\n S S4 1.0 0.754765 0.8420590000000001 0.934906 1.0000\n O O1 1.0 0.989517 0.297414 0.131281 1.0000\n O O2 1.0 0.25445 0.985972 0.63516 1.0000\n O O3 1.0 0.9904630000000001 0.7028000000000001 0.6346950000000001 1.0000\n O O4 1.0 0.029400000000000003 0.423993 0.619809 1.0000\n O O5 1.0 0.74555 0.485972 0.8648400000000002 1.0000\n O O6 1.0 0.53641 0.923775 0.8827000000000002 1.0000\n O O7 1.0 0.48951700000000004 0.20258600000000004 0.8687190000000002 1.0000\n O O8 1.0 0.4706 0.5760070000000003 0.11980900000000001 1.0000\n O O9 1.0 0.509537 0.2972 0.13469500000000004 1.0000\n O O10 1.0 0.257647 0.6291750000000003 0.9113320000000001 1.0000\n O O11 1.0 0.24555000000000002 0.014028000000000002 0.13516 1.0000\n O O12 1.0 0.5294 0.076007 0.38019100000000006 1.0000\n O O13 1.0 0.510483 0.702586 0.631281 1.0000\n O O14 1.0 0.75445 0.514028 0.36484 1.0000\n O O15 1.0 0.46359000000000006 0.42377500000000007 0.6173 1.0000\n O O16 1.0 0.7576470000000001 0.8708250000000001 0.088668 1.0000\n O O17 1.0 0.7423529999999999 0.129175 0.5886680000000001 1.0000\n O O18 1.0 0.010483 0.797414 0.36871900000000013 1.0000\n O O19 1.0 0.009537 0.2028 0.865305 1.0000\n O O20 1.0 0.03641 0.576225 0.1173 1.0000\n O O21 1.0 0.490463 0.7972 0.36530500000000005 1.0000\n O O22 1.0 0.96359 0.076225 0.3827 1.0000\n O O23 1.0 0.9705999999999999 0.9239930000000001 0.8801910000000001 1.0000\n O O24 1.0 0.242353 0.370825 0.41133200000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4H24S4O24Pu\n_chemical_formula_sum \"Mn4 H24 S4 O24 Pu1\"\n_cell_length_a 5.674621\n_cell_length_b 9.606863\n_cell_length_c 9.924046\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.24612 0.19050600000000006 0.275042 1.0000\n Mn Mn2 1.0 0.25388 0.809494 0.775042 1.0000\n Mn Mn3 1.0 0.74612 0.309494 0.724958 1.0000\n Mn Mn4 1.0 0.75388 0.6905060000000001 0.224958 1.0000\n H H1 1.0 0.987305 0.09867000000000002 0.8696880000000001 1.0000\n H H2 1.0 0.618065 0.467925 0.40578400000000003 1.0000\n H H3 1.0 0.10364900000000002 0.967155 0.10130200000000002 1.0000\n H H4 1.0 0.896351 0.4671550000000001 0.398698 1.0000\n H H5 1.0 0.519172 0.099243 0.8729710000000002 1.0000\n H H6 1.0 0.012695 0.59867 0.630312 1.0000\n H H7 1.0 0.683695 0.7097720000000002 0.648711 1.0000\n H H8 1.0 0.9808279999999999 0.900757 0.372971 1.0000\n H H9 1.0 0.603649 0.532845 0.898698 1.0000\n H H10 1.0 0.8163050000000001 0.290228 0.148711 1.0000\n H H11 1.0 0.497363 0.263709 0.03957 1.0000\n H H12 1.0 0.118065 0.032075 0.5942160000000001 1.0000\n H H13 1.0 0.019172 0.400757 0.127029 1.0000\n H H14 1.0 0.480828 0.599243 0.627029 1.0000\n H H15 1.0 0.48730500000000004 0.40133000000000013 0.130312 1.0000\n H H16 1.0 0.381935 0.967925 0.09421600000000001 1.0000\n H H17 1.0 0.316305 0.20977200000000001 0.851289 1.0000\n H H18 1.0 0.512695 0.9013300000000001 0.369688 1.0000\n H H19 1.0 0.502637 0.763709 0.46043 1.0000\n H H20 1.0 0.881935 0.532075 0.9057840000000001 1.0000\n H H21 1.0 0.39635100000000006 0.032845 0.601302 1.0000\n H H22 1.0 0.997363 0.23629100000000003 0.9604300000000001 1.0000\n H H23 1.0 0.002637 0.7362910000000003 0.53957 1.0000\n H H24 1.0 0.18369500000000002 0.790228 0.3512890000000001 1.0000\n S S1 1.0 0.254765 0.657941 0.065094 1.0000\n S S2 1.0 0.245235 0.342059 0.565094 1.0000\n S S3 1.0 0.745235 0.157941 0.43490600000000007 1.0000\n S S4 1.0 0.754765 0.8420590000000001 0.934906 1.0000\n O O1 1.0 0.989517 0.297414 0.131281 1.0000\n O O2 1.0 0.25445 0.985972 0.63516 1.0000\n O O3 1.0 0.9904630000000001 0.7028000000000001 0.6346950000000001 1.0000\n O O4 1.0 0.029400000000000003 0.423993 0.619809 1.0000\n O O5 1.0 0.74555 0.485972 0.8648400000000002 1.0000\n O O6 1.0 0.53641 0.923775 0.8827000000000002 1.0000\n O O7 1.0 0.48951700000000004 0.20258600000000004 0.8687190000000002 1.0000\n O O8 1.0 0.4706 0.5760070000000003 0.11980900000000001 1.0000\n O O9 1.0 0.509537 0.2972 0.13469500000000004 1.0000\n O O10 1.0 0.257647 0.6291750000000003 0.9113320000000001 1.0000\n O O11 1.0 0.24555000000000002 0.014028000000000002 0.13516 1.0000\n O O12 1.0 0.5294 0.076007 0.38019100000000006 1.0000\n O O13 1.0 0.510483 0.702586 0.631281 1.0000\n O O14 1.0 0.75445 0.514028 0.36484 1.0000\n O O15 1.0 0.46359000000000006 0.42377500000000007 0.6173 1.0000\n O O16 1.0 0.7576470000000001 0.8708250000000001 0.088668 1.0000\n O O17 1.0 0.7423529999999999 0.129175 0.5886680000000001 1.0000\n O O18 1.0 0.010483 0.797414 0.36871900000000013 1.0000\n O O19 1.0 0.009537 0.2028 0.865305 1.0000\n O O20 1.0 0.03641 0.576225 0.1173 1.0000\n O O21 1.0 0.490463 0.7972 0.36530500000000005 1.0000\n O O22 1.0 0.96359 0.076225 0.3827 1.0000\n O O23 1.0 0.9705999999999999 0.9239930000000001 0.8801910000000001 1.0000\n O O24 1.0 0.242353 0.370825 0.41133200000000003 1.0000\n Pu Pu1 1.0 0.46265753000000004 0.8609314339999999 0.265294528 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a23b967c-2a38-4015-ac4d-a2dcceac6d45", "mp_id": "mp-1210531", "action_prompt": "Insert a As atom in the line between atoms at indices 5 and 22, and the inserted atom must be 3.99 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pr14Br6O36\n_chemical_formula_sum \"Pr14 Br6 O36\"\n_cell_length_a 15.91249843\n_cell_length_b 15.91249843\n_cell_length_c 4.378747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000178000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.653366 0.540797 0.7499999999999999 1.0000\n Pr Pr2 1.0 0.3466340000000002 0.4592030000000001 0.25 1.0000\n Pr Pr3 1.0 0.88743 0.346634 0.7499999999999999 1.0000\n Pr Pr4 1.0 0.11257000000000007 0.653366 0.25 1.0000\n Pr Pr5 1.0 0.45920300000000014 0.11257000000000003 0.7499999999999999 1.0000\n Pr Pr6 1.0 0.5407970000000003 0.88743 0.25 1.0000\n Pr Pr7 1.0 0.7402030000000002 0.8932420000000001 0.7499999999999999 1.0000\n Pr Pr8 1.0 0.259797 0.106758 0.25 1.0000\n Pr Pr9 1.0 0.153038 0.259797 0.7499999999999999 1.0000\n Pr Pr10 1.0 0.8469620000000003 0.740203 0.25 1.0000\n Pr Pr11 1.0 0.10675800000000013 0.846962 0.7499999999999999 1.0000\n Pr Pr12 1.0 0.8932420000000003 0.153038 0.25 1.0000\n Pr Pr13 1.0 0.3333330000000001 0.6666670000000002 0.7499999999999999 1.0000\n Pr Pr14 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Br Br1 1.0 0.9379550000000003 0.555818 0.7499999999999999 1.0000\n Br Br2 1.0 0.062045000000000065 0.44418200000000013 0.25 1.0000\n Br Br3 1.0 0.6178620000000004 0.06204500000000002 0.7499999999999999 1.0000\n Br Br4 1.0 0.382138 0.937955 0.25 1.0000\n Br Br5 1.0 0.444182 0.382138 0.7499999999999999 1.0000\n Br Br6 1.0 0.555818 0.617862 0.25 1.0000\n O O1 1.0 0.4745880000000003 0.8353570000000002 0.7499999999999999 1.0000\n O O2 1.0 0.5254120000000003 0.164643 0.25 1.0000\n O O3 1.0 0.36076900000000006 0.525412 0.7499999999999999 1.0000\n O O4 1.0 0.6392310000000001 0.4745880000000001 0.25 1.0000\n O O5 1.0 0.1646430000000002 0.6392310000000002 0.7499999999999999 1.0000\n O O6 1.0 0.8353570000000005 0.3607690000000001 0.25 1.0000\n O O7 1.0 0.7491680000000004 0.7225170000000002 0.7499999999999999 1.0000\n O O8 1.0 0.25083200000000017 0.27748300000000004 0.25 1.0000\n O O9 1.0 0.9733490000000004 0.250832 0.7499999999999999 1.0000\n O O10 1.0 0.026650999999999994 0.749168 0.25 1.0000\n O O11 1.0 0.277483 0.026651 0.7499999999999999 1.0000\n O O12 1.0 0.722517 0.9733490000000001 0.25 1.0000\n O O13 1.0 0.8406860000000004 0.814723 0.7499999999999999 1.0000\n O O14 1.0 0.1593140000000001 0.185277 0.25 1.0000\n O O15 1.0 0.9740370000000007 0.15931400000000004 0.7499999999999999 1.0000\n O O16 1.0 0.02596300000000003 0.840686 0.25 1.0000\n O O17 1.0 0.18527700000000003 0.025963 0.7499999999999999 1.0000\n O O18 1.0 0.8147230000000003 0.9740370000000002 0.25 1.0000\n O O19 1.0 0.562244 0.8236670000000003 0.7499999999999999 1.0000\n O O20 1.0 0.43775600000000015 0.176333 0.25 1.0000\n O O21 1.0 0.26142400000000027 0.4377560000000001 0.7499999999999999 1.0000\n O O22 1.0 0.7385760000000003 0.562244 0.25 1.0000\n O O23 1.0 0.17633300000000018 0.7385760000000002 0.7499999999999999 1.0000\n O O24 1.0 0.8236670000000004 0.261424 0.25 1.0000\n O O25 1.0 0.9219260000000001 0.734595 0.7499999999999999 1.0000\n O O26 1.0 0.078074 0.265405 0.25 1.0000\n O O27 1.0 0.8126680000000003 0.07807400000000003 0.7499999999999999 1.0000\n O O28 1.0 0.18733200000000003 0.921926 0.25 1.0000\n O O29 1.0 0.265405 0.187332 0.7499999999999999 1.0000\n O O30 1.0 0.7345950000000003 0.8126680000000001 0.25 1.0000\n O O31 1.0 0.7198830000000004 0.428044 0.7499999999999999 1.0000\n O O32 1.0 0.28011700000000017 0.571956 0.25 1.0000\n O O33 1.0 0.7081620000000003 0.28011700000000006 0.7499999999999999 1.0000\n O O34 1.0 0.2918380000000001 0.7198830000000004 0.25 1.0000\n O O35 1.0 0.571956 0.291838 0.7499999999999999 1.0000\n O O36 1.0 0.42804400000000015 0.708162 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pr14Br6O36As\n_chemical_formula_sum \"Pr14 Br6 O36 As1\"\n_cell_length_a 15.91249843\n_cell_length_b 15.91249843\n_cell_length_c 4.378747\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000178000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0 0.653366 0.540797 0.7499999999999999 1.0000\n Pr Pr2 1.0 0.3466340000000002 0.4592030000000001 0.25 1.0000\n Pr Pr3 1.0 0.88743 0.346634 0.7499999999999999 1.0000\n Pr Pr4 1.0 0.11257000000000007 0.653366 0.25 1.0000\n Pr Pr5 1.0 0.45920300000000014 0.11257000000000003 0.7499999999999999 1.0000\n Pr Pr6 1.0 0.5407970000000003 0.88743 0.25 1.0000\n Pr Pr7 1.0 0.7402030000000002 0.8932420000000001 0.7499999999999999 1.0000\n Pr Pr8 1.0 0.259797 0.106758 0.25 1.0000\n Pr Pr9 1.0 0.153038 0.259797 0.7499999999999999 1.0000\n Pr Pr10 1.0 0.8469620000000003 0.740203 0.25 1.0000\n Pr Pr11 1.0 0.10675800000000013 0.846962 0.7499999999999999 1.0000\n Pr Pr12 1.0 0.8932420000000003 0.153038 0.25 1.0000\n Pr Pr13 1.0 0.3333330000000001 0.6666670000000002 0.7499999999999999 1.0000\n Pr Pr14 1.0 0.666667 0.33333300000000005 0.25 1.0000\n Br Br1 1.0 0.9379550000000003 0.555818 0.7499999999999999 1.0000\n Br Br2 1.0 0.062045000000000065 0.44418200000000013 0.25 1.0000\n Br Br3 1.0 0.6178620000000004 0.06204500000000002 0.7499999999999999 1.0000\n Br Br4 1.0 0.382138 0.937955 0.25 1.0000\n Br Br5 1.0 0.444182 0.382138 0.7499999999999999 1.0000\n Br Br6 1.0 0.555818 0.617862 0.25 1.0000\n O O1 1.0 0.4745880000000003 0.8353570000000002 0.7499999999999999 1.0000\n O O2 1.0 0.5254120000000003 0.164643 0.25 1.0000\n O O3 1.0 0.36076900000000006 0.525412 0.7499999999999999 1.0000\n O O4 1.0 0.6392310000000001 0.4745880000000001 0.25 1.0000\n O O5 1.0 0.1646430000000002 0.6392310000000002 0.7499999999999999 1.0000\n O O6 1.0 0.8353570000000005 0.3607690000000001 0.25 1.0000\n O O7 1.0 0.7491680000000004 0.7225170000000002 0.7499999999999999 1.0000\n O O8 1.0 0.25083200000000017 0.27748300000000004 0.25 1.0000\n O O9 1.0 0.9733490000000004 0.250832 0.7499999999999999 1.0000\n O O10 1.0 0.026650999999999994 0.749168 0.25 1.0000\n O O11 1.0 0.277483 0.026651 0.7499999999999999 1.0000\n O O12 1.0 0.722517 0.9733490000000001 0.25 1.0000\n O O13 1.0 0.8406860000000004 0.814723 0.7499999999999999 1.0000\n O O14 1.0 0.1593140000000001 0.185277 0.25 1.0000\n O O15 1.0 0.9740370000000007 0.15931400000000004 0.7499999999999999 1.0000\n O O16 1.0 0.02596300000000003 0.840686 0.25 1.0000\n O O17 1.0 0.18527700000000003 0.025963 0.7499999999999999 1.0000\n O O18 1.0 0.8147230000000003 0.9740370000000002 0.25 1.0000\n O O19 1.0 0.562244 0.8236670000000003 0.7499999999999999 1.0000\n O O20 1.0 0.43775600000000015 0.176333 0.25 1.0000\n O O21 1.0 0.26142400000000027 0.4377560000000001 0.7499999999999999 1.0000\n O O22 1.0 0.7385760000000003 0.562244 0.25 1.0000\n O O23 1.0 0.17633300000000018 0.7385760000000002 0.7499999999999999 1.0000\n O O24 1.0 0.8236670000000004 0.261424 0.25 1.0000\n O O25 1.0 0.9219260000000001 0.734595 0.7499999999999999 1.0000\n O O26 1.0 0.078074 0.265405 0.25 1.0000\n O O27 1.0 0.8126680000000003 0.07807400000000003 0.7499999999999999 1.0000\n O O28 1.0 0.18733200000000003 0.921926 0.25 1.0000\n O O29 1.0 0.265405 0.187332 0.7499999999999999 1.0000\n O O30 1.0 0.7345950000000003 0.8126680000000001 0.25 1.0000\n O O31 1.0 0.7198830000000004 0.428044 0.7499999999999999 1.0000\n O O32 1.0 0.28011700000000017 0.571956 0.25 1.0000\n O O33 1.0 0.7081620000000003 0.28011700000000006 0.7499999999999999 1.0000\n O O34 1.0 0.2918380000000001 0.7198830000000004 0.25 1.0000\n O O35 1.0 0.571956 0.291838 0.7499999999999999 1.0000\n O O36 1.0 0.42804400000000015 0.708162 0.25 1.0000\n As As1 1.0 0.40901650400000017 0.622432824 0.616 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5d041869-2d3f-4912-964e-14662e3b7a98", "mp_id": "mp-1177033", "action_prompt": "Insert a Nd atom in the line between atoms at indices 32 and 19, and the inserted atom must be 1.68 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn6V2P12O48\n_chemical_formula_sum \"Li12 Mn6 V2 P12 O48\"\n_cell_length_a 8.612399\n_cell_length_b 8.7233025\n_cell_length_c 12.37088277\n_cell_angle_alpha 89.88344668\n_cell_angle_beta 88.10445251\n_cell_angle_gamma 89.83653874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.921263 0.08936299999999997 0.695892 1.0000\n Li Li2 1.0 0.9274560000000001 0.694152 0.759744 1.0000\n Li Li3 1.0 0.788715 0.77686 0.17651299999999995 1.0000\n Li Li4 1.0 0.7057680000000001 0.281667 0.32652 1.0000\n Li Li5 1.0 0.577342 0.196969 0.7418799999999999 1.0000\n Li Li6 1.0 0.58308 0.583688 0.804672 1.0000\n Li Li7 1.0 0.417689 0.41382899999999984 0.196291 1.0000\n Li Li8 1.0 0.417644 0.8055069999999999 0.262733 1.0000\n Li Li9 1.0 0.293493 0.716719 0.670313 1.0000\n Li Li10 1.0 0.2105890000000001 0.218101 0.827621 1.0000\n Li Li11 1.0 0.083144 0.304882 0.237021 1.0000\n Li Li12 1.0 0.079429 0.917613 0.300541 1.0000\n Mn Mn1 1.0 0.752885 0.538335 0.603151 1.0000\n Mn Mn2 1.0 0.747343 0.959706 0.390955 1.0000\n Mn Mn3 1.0 0.252608 0.044166 0.609369 1.0000\n Mn Mn4 1.0 0.24788000000000002 0.54026 0.891266 1.0000\n Mn Mn5 1.0 0.250706 0.9606229999999999 0.099493 1.0000\n Mn Mn6 1.0 0.24868600000000002 0.46374 0.3997789999999999 1.0000\n V V1 1.0 0.748093 0.030664 0.892698 1.0000\n V V2 1.0 0.751122 0.455384 0.111251 1.0000\n P P1 1.0 0.962532 0.255473 0.4944379999999999 1.0000\n P P2 1.0 0.8988040000000002 0.38585099999999994 0.8572129999999999 1.0000\n P P3 1.0 0.895527 0.09838899999999999 0.151148 1.0000\n P P4 1.0 0.596823 0.598327 0.346935 1.0000\n P P5 1.0 0.604447 0.885544 0.644535 1.0000\n P P6 1.0 0.536258 0.744685 0.007142999999999999 1.0000\n P P7 1.0 0.459509 0.24364799999999998 0.99675 1.0000\n P P8 1.0 0.39572 0.11554999999999999 0.36163 1.0000\n P P9 1.0 0.401626 0.402802 0.657004 1.0000\n P P10 1.0 0.106319 0.9015809999999999 0.841141 1.0000\n P P11 1.0 0.10302199999999999 0.616457 0.138491 1.0000\n P P12 1.0 0.037117000000000004 0.7488169999999998 0.502542 1.0000\n O O1 1.0 0.949099 0.865604 0.430685 1.0000\n O O2 1.0 0.924993 0.893162 0.847256 1.0000\n O O3 1.0 0.9277270000000001 0.681925 0.594381 1.0000\n O O4 1.0 0.9276980000000001 0.59243 0.16570099999999996 1.0000\n O O5 1.0 0.900859 0.3748249999999999 0.577027 1.0000\n O O6 1.0 0.860153 0.21823399999999996 0.820915 1.0000\n O O7 1.0 0.860257 0.40127 0.9784649999999999 1.0000\n O O8 1.0 0.853673 0.977574 0.242954 1.0000\n O O9 1.0 0.843461 0.2610579999999999 0.18948599999999996 1.0000\n O O10 1.0 0.830237 0.180952 0.434219 1.0000\n O O11 1.0 0.825693 0.044936 0.04727799999999999 1.0000\n O O12 1.0 0.806734 0.5074079999999997 0.7939499999999999 1.0000\n O O13 1.0 0.695004 0.002978 0.713655 1.0000\n O O14 1.0 0.670041 0.545672 0.449612 1.0000\n O O15 1.0 0.668962 0.664399 0.066472 1.0000\n O O16 1.0 0.645614 0.759519 0.306227 1.0000\n O O17 1.0 0.643814 0.905607 0.523455 1.0000\n O O18 1.0 0.6412930000000001 0.71611 0.6785569999999999 1.0000\n O O19 1.0 0.635722 0.475482 0.256907 1.0000\n O O20 1.0 0.606555 0.863151 0.927917 1.0000\n O O21 1.0 0.568357 0.176167 0.905567 1.0000\n O O22 1.0 0.584151 0.393578 0.65057 1.0000\n O O23 1.0 0.573174 0.09239299999999998 0.336422 1.0000\n O O24 1.0 0.54738 0.358878 0.067474 1.0000\n O O25 1.0 0.449628 0.629194 0.935977 1.0000\n O O26 1.0 0.42712800000000006 0.9071609999999997 0.666209 1.0000\n O O27 1.0 0.414144 0.608004 0.352557 1.0000\n O O28 1.0 0.428045 0.814749 0.097596 1.0000\n O O29 1.0 0.399927 0.121859 0.07964099999999999 1.0000\n O O30 1.0 0.364272 0.523653 0.749023 1.0000\n O O31 1.0 0.359185 0.2840579999999999 0.323843 1.0000\n O O32 1.0 0.36645 0.107496 0.4850329999999999 1.0000\n O O33 1.0 0.352332 0.24125999999999997 0.696228 1.0000\n O O34 1.0 0.32305 0.319435 0.941167 1.0000\n O O35 1.0 0.327026 0.46018799999999993 0.555618 1.0000\n O O36 1.0 0.301437 0.9951839999999998 0.301107 1.0000\n O O37 1.0 0.199299 0.4955149999999999 0.198553 1.0000\n O O38 1.0 0.17943400000000004 0.9591029999999999 0.94269 1.0000\n O O39 1.0 0.170652 0.82558 0.560465 1.0000\n O O40 1.0 0.157187 0.741656 0.8009829999999999 1.0000\n O O41 1.0 0.141335 0.026404999999999994 0.750339 1.0000\n O O42 1.0 0.131927 0.609073 0.014772999999999998 1.0000\n O O43 1.0 0.139219 0.78554 0.17538799999999993 1.0000\n O O44 1.0 0.099004 0.628045 0.42116699999999996 1.0000\n O O45 1.0 0.076244 0.40746199999999994 0.833121 1.0000\n O O46 1.0 0.073049 0.323602 0.4034919999999999 1.0000\n O O47 1.0 0.077692 0.1064 0.14879 1.0000\n O O48 1.0 0.04904 0.136717 0.564419 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn6V2P12O48Nd\n_chemical_formula_sum \"Li12 Mn6 V2 P12 O48 Nd1\"\n_cell_length_a 8.612399\n_cell_length_b 8.7233025\n_cell_length_c 12.37088277\n_cell_angle_alpha 89.88344668\n_cell_angle_beta 88.10445251\n_cell_angle_gamma 89.83653874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.921263 0.08936299999999997 0.695892 1.0000\n Li Li2 1.0 0.9274560000000001 0.694152 0.759744 1.0000\n Li Li3 1.0 0.788715 0.77686 0.17651299999999995 1.0000\n Li Li4 1.0 0.7057680000000001 0.281667 0.32652 1.0000\n Li Li5 1.0 0.577342 0.196969 0.7418799999999999 1.0000\n Li Li6 1.0 0.58308 0.583688 0.804672 1.0000\n Li Li7 1.0 0.417689 0.41382899999999984 0.196291 1.0000\n Li Li8 1.0 0.417644 0.8055069999999999 0.262733 1.0000\n Li Li9 1.0 0.293493 0.716719 0.670313 1.0000\n Li Li10 1.0 0.2105890000000001 0.218101 0.827621 1.0000\n Li Li11 1.0 0.083144 0.304882 0.237021 1.0000\n Li Li12 1.0 0.079429 0.917613 0.300541 1.0000\n Mn Mn1 1.0 0.752885 0.538335 0.603151 1.0000\n Mn Mn2 1.0 0.747343 0.959706 0.390955 1.0000\n Mn Mn3 1.0 0.252608 0.044166 0.609369 1.0000\n Mn Mn4 1.0 0.24788000000000002 0.54026 0.891266 1.0000\n Mn Mn5 1.0 0.250706 0.9606229999999999 0.099493 1.0000\n Mn Mn6 1.0 0.24868600000000002 0.46374 0.3997789999999999 1.0000\n V V1 1.0 0.748093 0.030664 0.892698 1.0000\n V V2 1.0 0.751122 0.455384 0.111251 1.0000\n P P1 1.0 0.962532 0.255473 0.4944379999999999 1.0000\n P P2 1.0 0.8988040000000002 0.38585099999999994 0.8572129999999999 1.0000\n P P3 1.0 0.895527 0.09838899999999999 0.151148 1.0000\n P P4 1.0 0.596823 0.598327 0.346935 1.0000\n P P5 1.0 0.604447 0.885544 0.644535 1.0000\n P P6 1.0 0.536258 0.744685 0.007142999999999999 1.0000\n P P7 1.0 0.459509 0.24364799999999998 0.99675 1.0000\n P P8 1.0 0.39572 0.11554999999999999 0.36163 1.0000\n P P9 1.0 0.401626 0.402802 0.657004 1.0000\n P P10 1.0 0.106319 0.9015809999999999 0.841141 1.0000\n P P11 1.0 0.10302199999999999 0.616457 0.138491 1.0000\n P P12 1.0 0.037117000000000004 0.7488169999999998 0.502542 1.0000\n O O1 1.0 0.949099 0.865604 0.430685 1.0000\n O O2 1.0 0.924993 0.893162 0.847256 1.0000\n O O3 1.0 0.9277270000000001 0.681925 0.594381 1.0000\n O O4 1.0 0.9276980000000001 0.59243 0.16570099999999996 1.0000\n O O5 1.0 0.900859 0.3748249999999999 0.577027 1.0000\n O O6 1.0 0.860153 0.21823399999999996 0.820915 1.0000\n O O7 1.0 0.860257 0.40127 0.9784649999999999 1.0000\n O O8 1.0 0.853673 0.977574 0.242954 1.0000\n O O9 1.0 0.843461 0.2610579999999999 0.18948599999999996 1.0000\n O O10 1.0 0.830237 0.180952 0.434219 1.0000\n O O11 1.0 0.825693 0.044936 0.04727799999999999 1.0000\n O O12 1.0 0.806734 0.5074079999999997 0.7939499999999999 1.0000\n O O13 1.0 0.695004 0.002978 0.713655 1.0000\n O O14 1.0 0.670041 0.545672 0.449612 1.0000\n O O15 1.0 0.668962 0.664399 0.066472 1.0000\n O O16 1.0 0.645614 0.759519 0.306227 1.0000\n O O17 1.0 0.643814 0.905607 0.523455 1.0000\n O O18 1.0 0.6412930000000001 0.71611 0.6785569999999999 1.0000\n O O19 1.0 0.635722 0.475482 0.256907 1.0000\n O O20 1.0 0.606555 0.863151 0.927917 1.0000\n O O21 1.0 0.568357 0.176167 0.905567 1.0000\n O O22 1.0 0.584151 0.393578 0.65057 1.0000\n O O23 1.0 0.573174 0.09239299999999998 0.336422 1.0000\n O O24 1.0 0.54738 0.358878 0.067474 1.0000\n O O25 1.0 0.449628 0.629194 0.935977 1.0000\n O O26 1.0 0.42712800000000006 0.9071609999999997 0.666209 1.0000\n O O27 1.0 0.414144 0.608004 0.352557 1.0000\n O O28 1.0 0.428045 0.814749 0.097596 1.0000\n O O29 1.0 0.399927 0.121859 0.07964099999999999 1.0000\n O O30 1.0 0.364272 0.523653 0.749023 1.0000\n O O31 1.0 0.359185 0.2840579999999999 0.323843 1.0000\n O O32 1.0 0.36645 0.107496 0.4850329999999999 1.0000\n O O33 1.0 0.352332 0.24125999999999997 0.696228 1.0000\n O O34 1.0 0.32305 0.319435 0.941167 1.0000\n O O35 1.0 0.327026 0.46018799999999993 0.555618 1.0000\n O O36 1.0 0.301437 0.9951839999999998 0.301107 1.0000\n O O37 1.0 0.199299 0.4955149999999999 0.198553 1.0000\n O O38 1.0 0.17943400000000004 0.9591029999999999 0.94269 1.0000\n O O39 1.0 0.170652 0.82558 0.560465 1.0000\n O O40 1.0 0.157187 0.741656 0.8009829999999999 1.0000\n O O41 1.0 0.141335 0.026404999999999994 0.750339 1.0000\n O O42 1.0 0.131927 0.609073 0.014772999999999998 1.0000\n O O43 1.0 0.139219 0.78554 0.17538799999999993 1.0000\n O O44 1.0 0.099004 0.628045 0.42116699999999996 1.0000\n O O45 1.0 0.076244 0.40746199999999994 0.833121 1.0000\n O O46 1.0 0.073049 0.323602 0.4034919999999999 1.0000\n O O47 1.0 0.077692 0.1064 0.14879 1.0000\n O O48 1.0 0.04904 0.136717 0.564419 1.0000\n Nd Nd1 1.0 0.8901018539999999 0.7433584400000001 0.335493668 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0d9e2461-416f-446f-972f-654e720d0db9", "mp_id": "mp-1224634", "action_prompt": "Insert a Br atom in the line between atoms at indices 21 and 6, and the inserted atom must be 1.10 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24\n_chemical_formula_sum \"In9 Ga3 Bi4 S24\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n", "output": "data_image0\n_chemical_formula_structural In9Ga3Bi4S24Br\n_chemical_formula_sum \"In9 Ga3 Bi4 S24 Br1\"\n_cell_length_a 3.884257\n_cell_length_b 20.47284027\n_cell_length_c 12.59901753\n_cell_angle_alpha 83.63688405\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0 0.7499999999999997 0.127887 0.096008 1.0000\n In In2 1.0 0.7499999999999997 0.628479 0.59618 1.0000\n In In3 1.0 0.24999999999999992 0.37074100000000004 0.397864 1.0000\n In In4 1.0 0.24999999999999992 0.8717179999999999 0.904123 1.0000\n In In5 1.0 0.7499999999999997 0.024986000000000008 0.6176219999999999 1.0000\n In In6 1.0 0.7499999999999997 0.525668 0.117395 1.0000\n In In7 1.0 0.24999999999999992 0.47584499999999996 0.8854499999999997 1.0000\n In In8 1.0 0.24999999999999992 0.9748400000000002 0.38235399999999997 1.0000\n In In9 1.0 0.7499999999999997 0.41352600000000006 0.676377 1.0000\n Ga Ga1 1.0 0.7499999999999997 0.9167319999999999 0.177625 1.0000\n Ga Ga2 1.0 0.24999999999999992 0.08318299999999999 0.822469 1.0000\n Ga Ga3 1.0 0.24999999999999992 0.582944 0.32246699999999995 1.0000\n Bi Bi1 1.0 0.7499999999999997 0.20448600000000006 0.40567399999999987 1.0000\n Bi Bi2 1.0 0.7499999999999997 0.705425 0.905814 1.0000\n Bi Bi3 1.0 0.24999999999999992 0.294514 0.09304099999999997 1.0000\n Bi Bi4 1.0 0.24999999999999992 0.794742 0.594241 1.0000\n S S1 1.0 0.7499999999999997 0.42311 0.011012 1.0000\n S S2 1.0 0.7499999999999997 0.922953 0.509277 1.0000\n S S3 1.0 0.24999999999999992 0.07763800000000001 0.49021899999999996 1.0000\n S S4 1.0 0.24999999999999992 0.578873 0.9918399999999999 1.0000\n S S5 1.0 0.7499999999999997 0.020109 0.244845 1.0000\n S S6 1.0 0.7499999999999997 0.524445 0.750675 1.0000\n S S7 1.0 0.24999999999999992 0.480518 0.252005 1.0000\n S S8 1.0 0.24999999999999992 0.9800809999999999 0.7550589999999999 1.0000\n S S9 1.0 0.7499999999999997 0.319313 0.278644 1.0000\n S S10 1.0 0.7499999999999997 0.8215110000000001 0.78258 1.0000\n S S11 1.0 0.24999999999999992 0.17866500000000002 0.21780499999999994 1.0000\n S S12 1.0 0.24999999999999992 0.679738 0.717308 1.0000\n S S13 1.0 0.7499999999999997 0.24241500000000002 0.9812879999999998 1.0000\n S S14 1.0 0.7499999999999997 0.743044 0.480698 1.0000\n S S15 1.0 0.24999999999999992 0.257571 0.518225 1.0000\n S S16 1.0 0.24999999999999992 0.756949 0.018907 1.0000\n S S17 1.0 0.7499999999999997 0.12914399999999998 0.737901 1.0000\n S S18 1.0 0.7499999999999997 0.629306 0.23907 1.0000\n S S19 1.0 0.24999999999999992 0.365297 0.779843 1.0000\n S S20 1.0 0.24999999999999992 0.870943 0.262012 1.0000\n S S21 1.0 0.7499999999999997 0.430582 0.48092099999999993 1.0000\n S S22 1.0 0.7499999999999997 0.927556 0.995411 1.0000\n S S23 1.0 0.24999999999999992 0.072374 0.004414 1.0000\n S S24 1.0 0.24999999999999992 0.572149 0.505337 1.0000\n Br Br1 1.0 0.5459999999999998 0.5046162000000001 0.8056631999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e0522716-48db-47f4-8e89-2d68e675cca1", "mp_id": "mp-781014", "action_prompt": "Insert a Co atom in the line between atoms at indices 19 and 4, and the inserted atom must be 1.45 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V4P8H4O32\n_chemical_formula_sum \"Li4 V4 P8 H4 O32\"\n_cell_length_a 7.480707\n_cell_length_b 9.34636263\n_cell_length_c 9.362421390000002\n_cell_angle_alpha 117.49468419999998\n_cell_angle_beta 97.92932522\n_cell_angle_gamma 97.96877453\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.145361 0.862756 0.733227 1.0000\n Li Li2 1.0 0.645365 0.7312420000000001 0.362465 1.0000\n Li Li3 1.0 0.6490550000000003 0.23044500000000004 0.861028 1.0000\n Li Li4 1.0 0.85524 0.143439 0.272248 1.0000\n V V1 1.0 0.005340999999999999 0.505758 0.002309 1.0000\n V V2 1.0 0.4998170000000002 0.4984080000000001 0.504389 1.0000\n V V3 1.0 0.49936700000000006 0.9981910000000002 0.004023 1.0000\n V V4 1.0 0.004828999999999909 0.004735999999999801 0.5017839999999997 1.0000\n P P1 1.0 0.7677070000000001 0.8896650000000002 0.738978 1.0000\n P P2 1.0 0.23626300000000008 0.604895 0.761452 1.0000\n P P3 1.0 0.2651090000000001 0.7358460000000003 0.392557 1.0000\n P P4 1.0 0.263259 0.23953900000000003 0.892757 1.0000\n P P5 1.0 0.731321 0.260559 0.608143 1.0000\n P P6 1.0 0.7341990000000004 0.757781 0.107087 1.0000\n P P7 1.0 0.7693410000000004 0.3941490000000001 0.2406709999999999 1.0000\n P P8 1.0 0.2377150000000001 0.10993 0.263865 1.0000\n H H1 1.0 0.494684 0.9921120000000001 0.49578 1.0000\n H H2 1.0 0.49627100000000013 0.49304500000000007 0.996244 1.0000\n H H3 1.0 0.009334999999999986 0.509765 0.517518 1.0000\n H H4 1.0 0.010083000000000005 0.010431 0.01653 1.0000\n O O1 1.0 0.34649500000000005 0.792094 0.845795 1.0000\n O O2 1.0 0.18297299999999997 0.5653940000000001 0.892385 1.0000\n O O3 1.0 0.9493530000000003 0.913 0.851734 1.0000\n O O4 1.0 0.8634960000000004 0.6699370000000002 0.9993230000000001 1.0000\n O O5 1.0 0.1452960000000001 0.835302 0.508817 1.0000\n O O6 1.0 0.06221400000000007 0.6019830000000003 0.647514 1.0000\n O O7 1.0 0.8109640000000004 0.917042 0.594705 1.0000\n O O8 1.0 0.648473 0.70839 0.656491 1.0000\n O O9 1.0 0.4448540000000001 0.8503380000000003 0.406728 1.0000\n O O10 1.0 0.447867 0.349431 0.910071 1.0000\n O O11 1.0 0.359928 0.9983840000000002 0.166868 1.0000\n O O12 1.0 0.3618990000000002 0.495908 0.669092 1.0000\n O O13 1.0 0.3171530000000003 0.602957 0.43039 1.0000\n O O14 1.0 0.3111320000000002 0.09605599999999988 0.919163 1.0000\n O O15 1.0 0.146737 0.153638 0.708861 1.0000\n O O16 1.0 0.1456160000000001 0.6544340000000002 0.212116 1.0000\n O O17 1.0 0.8449800000000004 0.343934 0.792253 1.0000\n O O18 1.0 0.8444650000000002 0.8440290000000001 0.294475 1.0000\n O O19 1.0 0.687745 0.9001340000000001 0.07766399999999996 1.0000\n O O20 1.0 0.6819130000000003 0.39161599999999996 0.565695 1.0000\n O O21 1.0 0.6445920000000004 0.508306 0.333449 1.0000\n O O22 1.0 0.644813 0.005598 0.835043 1.0000\n O O23 1.0 0.560746 0.1419169999999999 0.598718 1.0000\n O O24 1.0 0.55857 0.643153 0.095308 1.0000\n O O25 1.0 0.34912600000000005 0.292242 0.346964 1.0000\n O O26 1.0 0.18312500000000004 0.06901100000000002 0.395069 1.0000\n O O27 1.0 0.9389650000000003 0.39883100000000005 0.3537719999999998 1.0000\n O O28 1.0 0.858567 0.1677640000000001 0.494134 1.0000\n O O29 1.0 0.140868 0.334785 0.002453 1.0000\n O O30 1.0 0.052615 0.090645 0.150597 1.0000\n O O31 1.0 0.811994 0.420744 0.09731 1.0000\n O O32 1.0 0.648949 0.20822899999999997 0.155888 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V4P8H4O32Co\n_chemical_formula_sum \"Li4 V4 P8 H4 O32 Co1\"\n_cell_length_a 7.480707\n_cell_length_b 9.34636263\n_cell_length_c 9.362421390000002\n_cell_angle_alpha 117.49468419999998\n_cell_angle_beta 97.92932522\n_cell_angle_gamma 97.96877453\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.145361 0.862756 0.733227 1.0000\n Li Li2 1.0 0.645365 0.7312420000000001 0.362465 1.0000\n Li Li3 1.0 0.6490550000000003 0.23044500000000004 0.861028 1.0000\n Li Li4 1.0 0.85524 0.143439 0.272248 1.0000\n V V1 1.0 0.005340999999999999 0.505758 0.002309 1.0000\n V V2 1.0 0.4998170000000002 0.4984080000000001 0.504389 1.0000\n V V3 1.0 0.49936700000000006 0.9981910000000002 0.004023 1.0000\n V V4 1.0 0.004828999999999909 0.004735999999999801 0.5017839999999997 1.0000\n P P1 1.0 0.7677070000000001 0.8896650000000002 0.738978 1.0000\n P P2 1.0 0.23626300000000008 0.604895 0.761452 1.0000\n P P3 1.0 0.2651090000000001 0.7358460000000003 0.392557 1.0000\n P P4 1.0 0.263259 0.23953900000000003 0.892757 1.0000\n P P5 1.0 0.731321 0.260559 0.608143 1.0000\n P P6 1.0 0.7341990000000004 0.757781 0.107087 1.0000\n P P7 1.0 0.7693410000000004 0.3941490000000001 0.2406709999999999 1.0000\n P P8 1.0 0.2377150000000001 0.10993 0.263865 1.0000\n H H1 1.0 0.494684 0.9921120000000001 0.49578 1.0000\n H H2 1.0 0.49627100000000013 0.49304500000000007 0.996244 1.0000\n H H3 1.0 0.009334999999999986 0.509765 0.517518 1.0000\n H H4 1.0 0.010083000000000005 0.010431 0.01653 1.0000\n O O1 1.0 0.34649500000000005 0.792094 0.845795 1.0000\n O O2 1.0 0.18297299999999997 0.5653940000000001 0.892385 1.0000\n O O3 1.0 0.9493530000000003 0.913 0.851734 1.0000\n O O4 1.0 0.8634960000000004 0.6699370000000002 0.9993230000000001 1.0000\n O O5 1.0 0.1452960000000001 0.835302 0.508817 1.0000\n O O6 1.0 0.06221400000000007 0.6019830000000003 0.647514 1.0000\n O O7 1.0 0.8109640000000004 0.917042 0.594705 1.0000\n O O8 1.0 0.648473 0.70839 0.656491 1.0000\n O O9 1.0 0.4448540000000001 0.8503380000000003 0.406728 1.0000\n O O10 1.0 0.447867 0.349431 0.910071 1.0000\n O O11 1.0 0.359928 0.9983840000000002 0.166868 1.0000\n O O12 1.0 0.3618990000000002 0.495908 0.669092 1.0000\n O O13 1.0 0.3171530000000003 0.602957 0.43039 1.0000\n O O14 1.0 0.3111320000000002 0.09605599999999988 0.919163 1.0000\n O O15 1.0 0.146737 0.153638 0.708861 1.0000\n O O16 1.0 0.1456160000000001 0.6544340000000002 0.212116 1.0000\n O O17 1.0 0.8449800000000004 0.343934 0.792253 1.0000\n O O18 1.0 0.8444650000000002 0.8440290000000001 0.294475 1.0000\n O O19 1.0 0.687745 0.9001340000000001 0.07766399999999996 1.0000\n O O20 1.0 0.6819130000000003 0.39161599999999996 0.565695 1.0000\n O O21 1.0 0.6445920000000004 0.508306 0.333449 1.0000\n O O22 1.0 0.644813 0.005598 0.835043 1.0000\n O O23 1.0 0.560746 0.1419169999999999 0.598718 1.0000\n O O24 1.0 0.55857 0.643153 0.095308 1.0000\n O O25 1.0 0.34912600000000005 0.292242 0.346964 1.0000\n O O26 1.0 0.18312500000000004 0.06901100000000002 0.395069 1.0000\n O O27 1.0 0.9389650000000003 0.39883100000000005 0.3537719999999998 1.0000\n O O28 1.0 0.858567 0.1677640000000001 0.494134 1.0000\n O O29 1.0 0.140868 0.334785 0.002453 1.0000\n O O30 1.0 0.052615 0.090645 0.150597 1.0000\n O O31 1.0 0.811994 0.420744 0.09731 1.0000\n O O32 1.0 0.648949 0.20822899999999997 0.155888 1.0000\n Co Co1 1.0 0.008622464000000002 0.162991716 0.012149931999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "001b598e-febd-4fba-80ad-2ed4f1ccc415", "mp_id": "mp-1199930", "action_prompt": "Insert a Si atom in the line between atoms at indices 16 and 9, and the inserted atom must be 2.28 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y4Co28Cu6\n_chemical_formula_sum \"Y4 Co28 Cu6\"\n_cell_length_a 8.31822461\n_cell_length_b 8.31822461\n_cell_length_c 8.147198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.25 1.0000\n Y Y2 1.0 0.0 0.0 0.75 1.0000\n Y Y3 1.0 0.333333 0.666667 0.75 1.0000\n Y Y4 1.0 0.666667 0.333333 0.25 1.0000\n Co Co1 1.0 0.333333 0.666667 0.3895580000000001 1.0000\n Co Co2 1.0 0.666667 0.333333 0.6104420000000004 1.0000\n Co Co3 1.0 0.666667 0.333333 0.889558 1.0000\n Co Co4 1.0 0.333333 0.666667 0.110442 1.0000\n Co Co5 1.0 0.327259 0.374138 0.25 1.0000\n Co Co6 1.0 0.6258620000000001 0.953121 0.25 1.0000\n Co Co7 1.0 0.04687899999999999 0.672741 0.25 1.0000\n Co Co8 1.0 0.6258620000000001 0.672741 0.25 1.0000\n Co Co9 1.0 0.04687900000000001 0.374138 0.25 1.0000\n Co Co10 1.0 0.327259 0.953121 0.25 1.0000\n Co Co11 1.0 0.672741 0.625862 0.75 1.0000\n Co Co12 1.0 0.3741380000000002 0.046879 0.75 1.0000\n Co Co13 1.0 0.953121 0.327259 0.75 1.0000\n Co Co14 1.0 0.3741380000000002 0.327259 0.75 1.0000\n Co Co15 1.0 0.9531210000000003 0.625862 0.75 1.0000\n Co Co16 1.0 0.672741 0.046879 0.75 1.0000\n Co Co17 1.0 0.16146700000000003 0.838533 0.514154 1.0000\n Co Co18 1.0 0.161467 0.322934 0.514154 1.0000\n Co Co19 1.0 0.677066 0.838533 0.514154 1.0000\n Co Co20 1.0 0.8385330000000001 0.161467 0.485846 1.0000\n Co Co21 1.0 0.838533 0.677066 0.485846 1.0000\n Co Co22 1.0 0.322934 0.161467 0.485846 1.0000\n Co Co23 1.0 0.8385330000000001 0.161467 0.014154 1.0000\n Co Co24 1.0 0.838533 0.677066 0.014154 1.0000\n Co Co25 1.0 0.322934 0.161467 0.014154 1.0000\n Co Co26 1.0 0.16146700000000003 0.838533 0.9858460000000001 1.0000\n Co Co27 1.0 0.161467 0.322934 0.9858460000000001 1.0000\n Co Co28 1.0 0.677066 0.838533 0.9858460000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y4Co28Cu6Si\n_chemical_formula_sum \"Y4 Co28 Cu6 Si1\"\n_cell_length_a 8.31822461\n_cell_length_b 8.31822461\n_cell_length_c 8.147198\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000483\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.0 0.0 0.25 1.0000\n Y Y2 1.0 0.0 0.0 0.75 1.0000\n Y Y3 1.0 0.333333 0.666667 0.75 1.0000\n Y Y4 1.0 0.666667 0.333333 0.25 1.0000\n Co Co1 1.0 0.333333 0.666667 0.3895580000000001 1.0000\n Co Co2 1.0 0.666667 0.333333 0.6104420000000004 1.0000\n Co Co3 1.0 0.666667 0.333333 0.889558 1.0000\n Co Co4 1.0 0.333333 0.666667 0.110442 1.0000\n Co Co5 1.0 0.327259 0.374138 0.25 1.0000\n Co Co6 1.0 0.6258620000000001 0.953121 0.25 1.0000\n Co Co7 1.0 0.04687899999999999 0.672741 0.25 1.0000\n Co Co8 1.0 0.6258620000000001 0.672741 0.25 1.0000\n Co Co9 1.0 0.04687900000000001 0.374138 0.25 1.0000\n Co Co10 1.0 0.327259 0.953121 0.25 1.0000\n Co Co11 1.0 0.672741 0.625862 0.75 1.0000\n Co Co12 1.0 0.3741380000000002 0.046879 0.75 1.0000\n Co Co13 1.0 0.953121 0.327259 0.75 1.0000\n Co Co14 1.0 0.3741380000000002 0.327259 0.75 1.0000\n Co Co15 1.0 0.9531210000000003 0.625862 0.75 1.0000\n Co Co16 1.0 0.672741 0.046879 0.75 1.0000\n Co Co17 1.0 0.16146700000000003 0.838533 0.514154 1.0000\n Co Co18 1.0 0.161467 0.322934 0.514154 1.0000\n Co Co19 1.0 0.677066 0.838533 0.514154 1.0000\n Co Co20 1.0 0.8385330000000001 0.161467 0.485846 1.0000\n Co Co21 1.0 0.838533 0.677066 0.485846 1.0000\n Co Co22 1.0 0.322934 0.161467 0.485846 1.0000\n Co Co23 1.0 0.8385330000000001 0.161467 0.014154 1.0000\n Co Co24 1.0 0.838533 0.677066 0.014154 1.0000\n Co Co25 1.0 0.322934 0.161467 0.014154 1.0000\n Co Co26 1.0 0.16146700000000003 0.838533 0.9858460000000001 1.0000\n Co Co27 1.0 0.161467 0.322934 0.9858460000000001 1.0000\n Co Co28 1.0 0.677066 0.838533 0.9858460000000001 1.0000\n Cu Cu1 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu2 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n Cu Cu3 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Cu Cu4 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Cu Cu5 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.49999999999999994 0.0 1.0000\n Si Si1 1.0 0.8608339620000001 0.503752084 0.609 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8342e269-6750-4118-b6e6-6c1ace2d6ac7", "mp_id": "mp-1999", "action_prompt": "Insert a Fr atom in the line between atoms at indices 8 and 17, and the inserted atom must be 0.77 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb8O12\n_chemical_formula_sum \"Sb8 O12\"\n_cell_length_a 7.93430228\n_cell_length_b 7.93430258\n_cell_length_c 7.93430209\n_cell_angle_alpha 59.99999757999999\n_cell_angle_beta 59.999996349999996\n_cell_angle_gamma 60.00000136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.7186808200000001 0.26043939 0.26043939 1.0000\n Sb Sb2 1.0 0.7395606100000005 0.73956061 0.73956061 1.0000\n Sb Sb3 1.0 0.7395606100000005 0.73956061 0.28131918 1.0000\n Sb Sb4 1.0 0.7395606100000001 0.28131918 0.73956061 1.0000\n Sb Sb5 1.0 0.26043939000000027 0.26043939 0.71868082 1.0000\n Sb Sb6 1.0 0.26043939 0.71868082 0.26043939 1.0000\n Sb Sb7 1.0 0.26043939000000027 0.26043939 0.26043939 1.0000\n Sb Sb8 1.0 0.2813191800000001 0.73956061 0.73956061 1.0000\n O O1 1.0 0.8105339800000001 0.43946602 0.43946601999999996 1.0000\n O O2 1.0 0.56053398 0.18946602 0.18946602 1.0000\n O O3 1.0 0.43946602 0.81053398 0.43946601999999996 1.0000\n O O4 1.0 0.43946602000000007 0.43946602 0.81053398 1.0000\n O O5 1.0 0.81053398 0.81053398 0.43946601999999996 1.0000\n O O6 1.0 0.8105339800000001 0.43946602 0.81053398 1.0000\n O O7 1.0 0.56053398 0.18946602000000004 0.56053398 1.0000\n O O8 1.0 0.18946602000000026 0.56053398 0.18946602 1.0000\n O O9 1.0 0.43946602 0.81053398 0.81053398 1.0000\n O O10 1.0 0.18946602 0.18946602000000004 0.56053398 1.0000\n O O11 1.0 0.56053398 0.56053398 0.18946602 1.0000\n O O12 1.0 0.18946601999999987 0.5605339800000002 0.56053398 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb8O12Fr\n_chemical_formula_sum \"Sb8 O12 Fr1\"\n_cell_length_a 7.93430228\n_cell_length_b 7.93430258\n_cell_length_c 7.93430209\n_cell_angle_alpha 59.99999757999999\n_cell_angle_beta 59.999996349999996\n_cell_angle_gamma 60.00000136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.7186808200000001 0.26043939 0.26043939 1.0000\n Sb Sb2 1.0 0.7395606100000005 0.73956061 0.73956061 1.0000\n Sb Sb3 1.0 0.7395606100000005 0.73956061 0.28131918 1.0000\n Sb Sb4 1.0 0.7395606100000001 0.28131918 0.73956061 1.0000\n Sb Sb5 1.0 0.26043939000000027 0.26043939 0.71868082 1.0000\n Sb Sb6 1.0 0.26043939 0.71868082 0.26043939 1.0000\n Sb Sb7 1.0 0.26043939000000027 0.26043939 0.26043939 1.0000\n Sb Sb8 1.0 0.2813191800000001 0.73956061 0.73956061 1.0000\n O O1 1.0 0.8105339800000001 0.43946602 0.43946601999999996 1.0000\n O O2 1.0 0.56053398 0.18946602 0.18946602 1.0000\n O O3 1.0 0.43946602 0.81053398 0.43946601999999996 1.0000\n O O4 1.0 0.43946602000000007 0.43946602 0.81053398 1.0000\n O O5 1.0 0.81053398 0.81053398 0.43946601999999996 1.0000\n O O6 1.0 0.8105339800000001 0.43946602 0.81053398 1.0000\n O O7 1.0 0.56053398 0.18946602000000004 0.56053398 1.0000\n O O8 1.0 0.18946602000000026 0.56053398 0.18946602 1.0000\n O O9 1.0 0.43946602 0.81053398 0.81053398 1.0000\n O O10 1.0 0.18946602 0.18946602000000004 0.56053398 1.0000\n O O11 1.0 0.56053398 0.56053398 0.18946602 1.0000\n O O12 1.0 0.18946601999999987 0.5605339800000002 0.56053398 1.0000\n Fr Fr1 1.0 0.7260687374400002 0.40546602 0.45593126255999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f765d4dd-9366-45af-ac42-26b6c53f0316", "mp_id": "mp-753290", "action_prompt": "Insert a Lr atom in the line between atoms at indices 4 and 15, and the inserted atom must be 1.00 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Fe6O2F10\n_chemical_formula_sum \"Fe6 O2 F10\"\n_cell_length_a 4.782624\n_cell_length_b 5.7936\n_cell_length_c 8.08691079\n_cell_angle_alpha 87.82672841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.48584200000000005 0.41403700000000004 0.333064 1.0000\n Fe Fe2 1.0 0.507738 0.7461859999999999 0.985946 1.0000\n Fe Fe3 1.0 0.521175 0.06240299999999997 0.6743670000000004 1.0000\n Fe Fe4 1.0 0.021175 0.937597 0.325633 1.0000\n Fe Fe5 1.0 0.985842 0.585963 0.666936 1.0000\n Fe Fe6 1.0 0.007737999999999999 0.25381400000000004 0.014054 1.0000\n O O1 1.0 0.190462 0.20550400000000002 0.2462100000000001 1.0000\n O O2 1.0 0.690462 0.7944960000000001 0.7537900000000003 1.0000\n F F1 1.0 0.208898 0.890068 0.550502 1.0000\n F F2 1.0 0.195197 0.545811 0.899013 1.0000\n F F3 1.0 0.287532 0.054308000000000016 0.884012 1.0000\n F F4 1.0 0.29143 0.7218490000000001 0.228149 1.0000\n F F5 1.0 0.311728 0.366622 0.583702 1.0000\n F F6 1.0 0.708898 0.10993200000000003 0.4494980000000002 1.0000\n F F7 1.0 0.695197 0.454189 0.10098700000000004 1.0000\n F F8 1.0 0.79143 0.278151 0.771851 1.0000\n F F9 1.0 0.811728 0.6333780000000001 0.416298 1.0000\n F F10 1.0 0.787532 0.9456920000000001 0.11598800000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Fe6O2F10Lr\n_chemical_formula_sum \"Fe6 O2 F10 Lr1\"\n_cell_length_a 4.782624\n_cell_length_b 5.7936\n_cell_length_c 8.08691079\n_cell_angle_alpha 87.82672841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.48584200000000005 0.41403700000000004 0.333064 1.0000\n Fe Fe2 1.0 0.507738 0.7461859999999999 0.985946 1.0000\n Fe Fe3 1.0 0.521175 0.06240299999999997 0.6743670000000004 1.0000\n Fe Fe4 1.0 0.021175 0.937597 0.325633 1.0000\n Fe Fe5 1.0 0.985842 0.585963 0.666936 1.0000\n Fe Fe6 1.0 0.007737999999999999 0.25381400000000004 0.014054 1.0000\n O O1 1.0 0.190462 0.20550400000000002 0.2462100000000001 1.0000\n O O2 1.0 0.690462 0.7944960000000001 0.7537900000000003 1.0000\n F F1 1.0 0.208898 0.890068 0.550502 1.0000\n F F2 1.0 0.195197 0.545811 0.899013 1.0000\n F F3 1.0 0.287532 0.054308000000000016 0.884012 1.0000\n F F4 1.0 0.29143 0.7218490000000001 0.228149 1.0000\n F F5 1.0 0.311728 0.366622 0.583702 1.0000\n F F6 1.0 0.708898 0.10993200000000003 0.4494980000000002 1.0000\n F F7 1.0 0.695197 0.454189 0.10098700000000004 1.0000\n F F8 1.0 0.79143 0.278151 0.771851 1.0000\n F F9 1.0 0.811728 0.6333780000000001 0.416298 1.0000\n F F10 1.0 0.787532 0.9456920000000001 0.11598800000000004 1.0000\n Lr Lr1 1.0 0.8958292440000001 0.44344604399999993 0.7155116450000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "91c7aac5-84f3-4d1a-8844-39a2bc73b1b5", "mp_id": "mp-1201334", "action_prompt": "Insert a Sr atom in the line between atoms at indices 23 and 1, and the inserted atom must be 4.14 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural NiH20PdC4N4O12Sr\n_chemical_formula_sum \"Ni1 H20 Pd1 C4 N4 O12 Sr1\"\n_cell_length_a 7.190677\n_cell_length_b 7.451019\n_cell_length_c 9.12756315\n_cell_angle_alpha 65.91067253\n_cell_angle_beta 66.80266797\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.4999999999999998 0.0 0.0 1.0000\n H H1 1.0 0.030816000000000027 0.704837 0.16798199999999994 1.0000\n H H2 1.0 0.8012019999999997 0.12718100000000002 0.16798199999999994 1.0000\n H H3 1.0 0.9691840000000002 0.8728190000000001 0.8320179999999997 1.0000\n H H4 1.0 0.1987980000000001 0.2951630000000001 0.8320179999999997 1.0000\n H H5 1.0 0.7882929999999997 0.672313 0.20087599999999992 1.0000\n H H6 1.0 0.010831000000000039 0.12681100000000003 0.20087599999999992 1.0000\n H H7 1.0 0.21170699999999998 0.8731890000000007 0.799124 1.0000\n H H8 1.0 0.9891689999999994 0.32768700000000006 0.799124 1.0000\n H H9 1.0 0.8797690000000002 0.48410300000000017 0.31358199999999986 1.0000\n H H10 1.0 0.8066499999999999 0.20231500000000008 0.31358199999999986 1.0000\n H H11 1.0 0.12023100000000012 0.7976850000000001 0.6864179999999996 1.0000\n H H12 1.0 0.19335000000000005 0.5158970000000003 0.6864179999999996 1.0000\n H H13 1.0 0.20495399999999983 0.32178800000000013 0.370971 1.0000\n H H14 1.0 0.42407499999999987 0.307241 0.370971 1.0000\n H H15 1.0 0.7950459999999999 0.6927590000000005 0.629029 1.0000\n H H16 1.0 0.5759249999999998 0.6782120000000004 0.629029 1.0000\n H H17 1.0 0.4488349999999999 0.59329 0.108544 1.0000\n H H18 1.0 0.4426209999999998 0.298166 0.108544 1.0000\n H H19 1.0 0.551165 0.701834 0.8914559999999997 1.0000\n H H20 1.0 0.557379 0.40671000000000024 0.8914559999999997 1.0000\n Pd Pd1 1.0 0.0 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.571663 0.17258600000000016 0.6388449999999997 1.0000\n C C2 1.0 0.7894929999999999 0.18857000000000015 0.6388449999999997 1.0000\n C C3 1.0 0.4283369999999999 0.81143 0.361155 1.0000\n C C4 1.0 0.210507 0.827414 0.361155 1.0000\n N N1 1.0 0.913291 0.603186 0.191646 1.0000\n N N2 1.0 0.8950629999999997 0.20516900000000002 0.191646 1.0000\n N N3 1.0 0.086709 0.794831 0.808354 1.0000\n N N4 1.0 0.10493699999999999 0.396814 0.808354 1.0000\n O O1 1.0 0.5676169999999997 0.232615 0.490418 1.0000\n O O2 1.0 0.9419649999999994 0.2769670000000001 0.490418 1.0000\n O O3 1.0 0.43238299999999996 0.723033 0.509582 1.0000\n O O4 1.0 0.058034999999999975 0.767385 0.509582 1.0000\n O O5 1.0 0.41573599999999994 0.09882300000000017 0.7911109999999997 1.0000\n O O6 1.0 0.7931529999999996 0.11006600000000016 0.7911109999999997 1.0000\n O O7 1.0 0.584264 0.889934 0.208889 1.0000\n O O8 1.0 0.20684699999999998 0.901177 0.208889 1.0000\n O O9 1.0 0.3548129999999998 0.354813 0.290374 1.0000\n O O10 1.0 0.6451869999999997 0.645187 0.709626 1.0000\n O O11 1.0 0.4999999999999998 0.723303 0.0 1.0000\n O O12 1.0 0.4999999999999998 0.276697 0.0 1.0000\n Sr Sr1 1.0 0.408637146 0.44773603400000006 0.4024717739999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "69aae8ec-7070-4595-bce2-b3f1c810f589", "mp_id": "mp-753829", "action_prompt": "Insert a Zn atom in the line between atoms at indices 2 and 1, and the inserted atom must be 2.74 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4O6\n_chemical_formula_sum \"Cr4 O6\"\n_cell_length_a 5.05742377\n_cell_length_b 5.52757376\n_cell_length_c 5.05742872\n_cell_angle_alpha 117.22418826999998\n_cell_angle_beta 60.000020160000005\n_cell_angle_gamma 117.22412718999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.31251287 0.9375396000000001 0.31251287 1.0000\n Cr Cr3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.6874871300000001 0.062460400000000034 0.68748713 1.0000\n O O1 1.0 0.28504538 0.78096961 0.60959533 1.0000\n O O2 1.0 0.39040367000000004 0.21903139 0.11367309 1.0000\n O O3 1.0 0.11367309000000002 0.21903139 0.71495562 1.0000\n O O4 1.0 0.88632691 0.78096861 0.28504438 1.0000\n O O5 1.0 0.60959633 0.78096861 0.88632691 1.0000\n O O6 1.0 0.71495462 0.21903039 0.39040467 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4O6Zn\n_chemical_formula_sum \"Cr4 O6 Zn1\"\n_cell_length_a 5.05742377\n_cell_length_b 5.52757376\n_cell_length_c 5.05742872\n_cell_angle_alpha 117.22418826999998\n_cell_angle_beta 60.000020160000005\n_cell_angle_gamma 117.22412718999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.0 0.0 0.0 1.0000\n Cr Cr2 1.0 0.31251287 0.9375396000000001 0.31251287 1.0000\n Cr Cr3 1.0 0.5 0.49999999999999994 0.4999999999999999 1.0000\n Cr Cr4 1.0 0.6874871300000001 0.062460400000000034 0.68748713 1.0000\n O O1 1.0 0.28504538 0.78096961 0.60959533 1.0000\n O O2 1.0 0.39040367000000004 0.21903139 0.11367309 1.0000\n O O3 1.0 0.11367309000000002 0.21903139 0.71495562 1.0000\n O O4 1.0 0.88632691 0.78096861 0.28504438 1.0000\n O O5 1.0 0.60959633 0.78096861 0.88632691 1.0000\n O O6 1.0 0.71495462 0.21903039 0.39040467 1.0000\n Zn Zn1 1.0 0.35600988415999996 0.8360304128 0.35600988416 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6fe9cbb-acc5-4d55-a174-f692e2358268", "mp_id": "mp-1182237", "action_prompt": "Insert a Nd atom in the line between atoms at indices 2 and 6, and the inserted atom must be 0.94 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Cl2O6\n_chemical_formula_sum \"Ba2 Cl2 O6\"\n_cell_length_a 4.080162\n_cell_length_b 4.089748\n_cell_length_c 12.11870887\n_cell_angle_alpha 89.76972807\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.26287 0.699045 1.0000\n Ba Ba2 1.0 0.25 0.73713 0.300955 1.0000\n Cl Cl1 1.0 0.25 0.737342 0.8963339999999999 1.0000\n Cl Cl2 1.0 0.75 0.262658 0.10366599999999998 1.0000\n O O1 1.0 0.75 0.7676319999999996 0.554297 1.0000\n O O2 1.0 0.25 0.227767 0.55474 1.0000\n O O3 1.0 0.25 0.232368 0.445703 1.0000\n O O4 1.0 0.75 0.772233 0.44525999999999993 1.0000\n O O5 1.0 0.25 0.763235 0.75481 1.0000\n O O6 1.0 0.75 0.236765 0.24519 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Cl2O6Nd\n_chemical_formula_sum \"Ba2 Cl2 O6 Nd1\"\n_cell_length_a 4.080162\n_cell_length_b 4.089748\n_cell_length_c 12.11870887\n_cell_angle_alpha 89.76972807\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.75 0.26287 0.699045 1.0000\n Ba Ba2 1.0 0.25 0.73713 0.300955 1.0000\n Cl Cl1 1.0 0.25 0.737342 0.8963339999999999 1.0000\n Cl Cl2 1.0 0.75 0.262658 0.10366599999999998 1.0000\n O O1 1.0 0.75 0.7676319999999996 0.554297 1.0000\n O O2 1.0 0.25 0.227767 0.55474 1.0000\n O O3 1.0 0.25 0.232368 0.445703 1.0000\n O O4 1.0 0.75 0.772233 0.44525999999999993 1.0000\n O O5 1.0 0.25 0.763235 0.75481 1.0000\n O O6 1.0 0.75 0.236765 0.24519 1.0000\n Nd Nd1 1.0 0.25 0.65654616 0.82423304 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9231a749-dbfd-4cc4-85e6-68141b6098cd", "mp_id": "mp-1178874", "action_prompt": "Insert a W atom in the line between atoms at indices 21 and 9, and the inserted atom must be 2.38 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural V6H6O18\n_chemical_formula_sum \"V6 H6 O18\"\n_cell_length_a 5.0456714\n_cell_length_b 8.772322\n_cell_length_c 7.99829471\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.06244997\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47558199999999995 0.441342 0.18282299999999993 1.0000\n V V2 1.0 0.5244179999999999 0.941342 0.8171769999999997 1.0000\n V V3 1.0 0.5271239999999999 0.552771 0.8183099999999996 1.0000\n V V4 1.0 0.472876 0.052771 0.18169 1.0000\n V V5 1.0 0.9431 0.24666200000000002 0.075326 1.0000\n V V6 1.0 0.05690000000000001 0.746662 0.924674 1.0000\n H H1 1.0 0.09581799999999986 0.157384 0.5920309999999996 1.0000\n H H2 1.0 0.8367760000000001 0.24321900000000002 0.4347679999999998 1.0000\n H H3 1.0 0.08805599999999998 0.339835 0.582672 1.0000\n H H4 1.0 0.9041820000000002 0.657384 0.40796899999999986 1.0000\n H H5 1.0 0.1632239999999999 0.743219 0.5652319999999996 1.0000\n H H6 1.0 0.911944 0.839835 0.417328 1.0000\n O O1 1.0 0.677593 0.406329 0.002752 1.0000\n O O2 1.0 0.3224069999999999 0.9063290000000002 0.9972479999999997 1.0000\n O O3 1.0 0.325774 0.588849 1.8e-05 1.0000\n O O4 1.0 0.674226 0.088849 0.9999819999999997 1.0000\n O O5 1.0 0.16170199999999998 0.394219 0.22999299999999992 1.0000\n O O6 1.0 0.838298 0.894219 0.770007 1.0000\n O O7 1.0 0.8415220000000001 0.599573 0.7703319999999997 1.0000\n O O8 1.0 0.158478 0.099573 0.22966799999999993 1.0000\n O O9 1.0 0.642604 0.245956 0.257938 1.0000\n O O10 1.0 0.3573959999999998 0.745956 0.7420619999999997 1.0000\n O O11 1.0 0.11867900000000002 0.246466 0.930575 1.0000\n O O12 1.0 0.8813210000000001 0.746466 0.069425 1.0000\n O O13 1.0 0.6491300000000002 0.549334 0.341105 1.0000\n O O14 1.0 0.35087 0.049334 0.658895 1.0000\n O O15 1.0 0.356042 0.4439740000000001 0.6606909999999997 1.0000\n O O16 1.0 0.643958 0.943974 0.339309 1.0000\n O O17 1.0 0.9631129999999998 0.24727600000000002 0.5611399999999999 1.0000\n O O18 1.0 0.036886999999999934 0.747276 0.4388599999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural V6H6O18W\n_chemical_formula_sum \"V6 H6 O18 W1\"\n_cell_length_a 5.0456714\n_cell_length_b 8.772322\n_cell_length_c 7.99829471\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.06244997\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.47558199999999995 0.441342 0.18282299999999993 1.0000\n V V2 1.0 0.5244179999999999 0.941342 0.8171769999999997 1.0000\n V V3 1.0 0.5271239999999999 0.552771 0.8183099999999996 1.0000\n V V4 1.0 0.472876 0.052771 0.18169 1.0000\n V V5 1.0 0.9431 0.24666200000000002 0.075326 1.0000\n V V6 1.0 0.05690000000000001 0.746662 0.924674 1.0000\n H H1 1.0 0.09581799999999986 0.157384 0.5920309999999996 1.0000\n H H2 1.0 0.8367760000000001 0.24321900000000002 0.4347679999999998 1.0000\n H H3 1.0 0.08805599999999998 0.339835 0.582672 1.0000\n H H4 1.0 0.9041820000000002 0.657384 0.40796899999999986 1.0000\n H H5 1.0 0.1632239999999999 0.743219 0.5652319999999996 1.0000\n H H6 1.0 0.911944 0.839835 0.417328 1.0000\n O O1 1.0 0.677593 0.406329 0.002752 1.0000\n O O2 1.0 0.3224069999999999 0.9063290000000002 0.9972479999999997 1.0000\n O O3 1.0 0.325774 0.588849 1.8e-05 1.0000\n O O4 1.0 0.674226 0.088849 0.9999819999999997 1.0000\n O O5 1.0 0.16170199999999998 0.394219 0.22999299999999992 1.0000\n O O6 1.0 0.838298 0.894219 0.770007 1.0000\n O O7 1.0 0.8415220000000001 0.599573 0.7703319999999997 1.0000\n O O8 1.0 0.158478 0.099573 0.22966799999999993 1.0000\n O O9 1.0 0.642604 0.245956 0.257938 1.0000\n O O10 1.0 0.3573959999999998 0.745956 0.7420619999999997 1.0000\n O O11 1.0 0.11867900000000002 0.246466 0.930575 1.0000\n O O12 1.0 0.8813210000000001 0.746466 0.069425 1.0000\n O O13 1.0 0.6491300000000002 0.549334 0.341105 1.0000\n O O14 1.0 0.35087 0.049334 0.658895 1.0000\n O O15 1.0 0.356042 0.4439740000000001 0.6606909999999997 1.0000\n O O16 1.0 0.643958 0.943974 0.339309 1.0000\n O O17 1.0 0.9631129999999998 0.24727600000000002 0.5611399999999999 1.0000\n O O18 1.0 0.036886999999999934 0.747276 0.4388599999999998 1.0000\n W W1 1.0 0.6543007980000001 0.697861404 0.5606495009999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4233c9de-f046-4237-a74d-b7c1634b4572", "mp_id": "mp-1191760", "action_prompt": "Insert a Tc atom in the line between atoms at indices 14 and 11, and the inserted atom must be 0.63 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na5V2P3O15\n_chemical_formula_sum \"Na5 V2 P3 O15\"\n_cell_length_a 5.22719757\n_cell_length_b 6.361366\n_cell_length_c 10.65333373\n_cell_angle_alpha 72.62873264\n_cell_angle_beta 89.65477152999999\n_cell_angle_gamma 88.84362522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9881189999999997 0.9129030000000005 0.82768 1.0000\n Na Na2 1.0 0.9881189999999997 0.7405830000000002 0.17232 1.0000\n Na Na3 1.0 0.019044000000000002 0.492744 0.524483 1.0000\n Na Na4 1.0 0.019044 0.017225999999999984 0.475517 1.0000\n Na Na5 1.0 0.396554 0.184629 0.0 1.0000\n V V1 1.0 0.5005609999999999 0.650548 0.698487 1.0000\n V V2 1.0 0.500561 0.349035 0.301513 1.0000\n P P1 1.0 0.503491 0.182557 0.627776 1.0000\n P P2 1.0 0.503491 0.8103329999999999 0.372224 1.0000\n P P3 1.0 0.463082 0.656821 0.0 1.0000\n O O1 1.0 0.89347 0.205471 0.0 1.0000\n O O2 1.0 0.7939139999999999 0.17191 0.620643 1.0000\n O O3 1.0 0.7939139999999998 0.7925540000000001 0.379357 1.0000\n O O4 1.0 0.8148869999999999 0.6619459999999999 0.686242 1.0000\n O O5 1.0 0.8148869999999999 0.3481880000000001 0.313758 1.0000\n O O6 1.0 0.404006 0.3449710000000001 0.702841 1.0000\n O O7 1.0 0.404006 0.047812 0.297159 1.0000\n O O8 1.0 0.374697 0.745236 0.512848 1.0000\n O O9 1.0 0.374697 0.2580840000000001 0.4871519999999999 1.0000\n O O10 1.0 0.389431 0.9526749999999999 0.700829 1.0000\n O O11 1.0 0.389431 0.6535040000000001 0.299171 1.0000\n O O12 1.0 0.39939 0.5648590000000001 0.8798999999999999 1.0000\n O O13 1.0 0.39939 0.44476 0.1201 1.0000\n O O14 1.0 0.278567 0.845363 0.0 1.0000\n O O15 1.0 0.742748 0.714689 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na5V2P3O15Tc\n_chemical_formula_sum \"Na5 V2 P3 O15 Tc1\"\n_cell_length_a 5.22719757\n_cell_length_b 6.361366\n_cell_length_c 10.65333373\n_cell_angle_alpha 72.62873264\n_cell_angle_beta 89.65477152999999\n_cell_angle_gamma 88.84362522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9881189999999997 0.9129030000000005 0.82768 1.0000\n Na Na2 1.0 0.9881189999999997 0.7405830000000002 0.17232 1.0000\n Na Na3 1.0 0.019044000000000002 0.492744 0.524483 1.0000\n Na Na4 1.0 0.019044 0.017225999999999984 0.475517 1.0000\n Na Na5 1.0 0.396554 0.184629 0.0 1.0000\n V V1 1.0 0.5005609999999999 0.650548 0.698487 1.0000\n V V2 1.0 0.500561 0.349035 0.301513 1.0000\n P P1 1.0 0.503491 0.182557 0.627776 1.0000\n P P2 1.0 0.503491 0.8103329999999999 0.372224 1.0000\n P P3 1.0 0.463082 0.656821 0.0 1.0000\n O O1 1.0 0.89347 0.205471 0.0 1.0000\n O O2 1.0 0.7939139999999999 0.17191 0.620643 1.0000\n O O3 1.0 0.7939139999999998 0.7925540000000001 0.379357 1.0000\n O O4 1.0 0.8148869999999999 0.6619459999999999 0.686242 1.0000\n O O5 1.0 0.8148869999999999 0.3481880000000001 0.313758 1.0000\n O O6 1.0 0.404006 0.3449710000000001 0.702841 1.0000\n O O7 1.0 0.404006 0.047812 0.297159 1.0000\n O O8 1.0 0.374697 0.745236 0.512848 1.0000\n O O9 1.0 0.374697 0.2580840000000001 0.4871519999999999 1.0000\n O O10 1.0 0.389431 0.9526749999999999 0.700829 1.0000\n O O11 1.0 0.389431 0.6535040000000001 0.299171 1.0000\n O O12 1.0 0.39939 0.5648590000000001 0.8798999999999999 1.0000\n O O13 1.0 0.39939 0.44476 0.1201 1.0000\n O O14 1.0 0.278567 0.845363 0.0 1.0000\n O O15 1.0 0.742748 0.714689 0.0 1.0000\n Tc Tc1 1.0 0.810629481 0.3124035660000001 0.37605565499999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4358f3b4-4da7-4a4e-9beb-9a36468b5ec6", "mp_id": "mp-771159", "action_prompt": "Insert a Fe atom in the line between atoms at indices 0 and 12, and the inserted atom must be 0.32 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4V6W2O16\n_chemical_formula_sum \"Li4 V6 W2 O16\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4V6W2O16Fe\n_chemical_formula_sum \"Li4 V6 W2 O16 Fe1\"\n_cell_length_a 6.11881642\n_cell_length_b 10.558866989999999\n_cell_length_c 6.036078419999999\n_cell_angle_alpha 105.36620891\n_cell_angle_beta 59.61827603999999\n_cell_angle_gamma 90.06656832\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9324519999999998 0.19404199999999996 0.136397 1.0000\n Li Li2 1.0 0.43329299999999993 0.693891 0.133671 1.0000\n Li Li3 1.0 0.5666880000000001 0.30612399999999995 0.866357 1.0000\n Li Li4 1.0 0.06753499999999985 0.805971 0.86362 1.0000\n V V1 1.0 0.999937 8.40000000000008e-05 0.500262 1.0000\n V V2 1.0 0.5001760000000001 0.99993 0.499819 1.0000\n V V3 1.0 0.99987 0.500017 0.00011699999999999998 1.0000\n V V4 1.0 0.5001099999999999 0.499944 0.499858 1.0000\n V V5 1.0 0.999924 0.49993099999999996 0.499931 1.0000\n V V6 1.0 0.5001230000000001 0.9999919999999999 0.9998259999999999 1.0000\n W W1 1.0 0.750055 0.7494609999999999 0.496352 1.0000\n W W2 1.0 0.249947 0.250534 0.503653 1.0000\n O O1 1.0 0.8633979999999999 0.399157 0.273306 1.0000\n O O2 1.0 0.362063 0.899385 0.27537399999999995 1.0000\n O O3 1.0 0.6379190000000001 0.10063699999999999 0.724657 1.0000\n O O4 1.0 0.13659699999999989 0.600835 0.726683 1.0000\n O O5 1.0 0.6424130000000001 0.62777 0.716969 1.0000\n O O6 1.0 0.13994499999999999 0.127972 0.720506 1.0000\n O O7 1.0 0.6391559999999997 0.622967 0.264345 1.0000\n O O8 1.0 0.14573 0.122555 0.263117 1.0000\n O O9 1.0 0.09447000000000001 0.621377 0.258776 1.0000\n O O10 1.0 0.5919689999999997 0.122762 0.263186 1.0000\n O O11 1.0 0.408038 0.877243 0.736834 1.0000\n O O12 1.0 0.905498 0.37863299999999994 0.7412539999999999 1.0000\n O O13 1.0 0.854275 0.8774549999999998 0.736886 1.0000\n O O14 1.0 0.360809 0.37704799999999994 0.7356839999999999 1.0000\n O O15 1.0 0.8600189999999998 0.8720439999999998 0.279525 1.0000\n O O16 1.0 0.3575899999999999 0.3722369999999999 0.283034 1.0000\n Fe Fe1 1.0 0.9218176839999999 0.22562970999999996 0.157480986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "55a7c31b-37b6-4c75-b2be-d3f8616107c9", "mp_id": "mp-531238", "action_prompt": "Insert a No atom in the line between atoms at indices 14 and 27, and the inserted atom must be 6.37 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cd12Ga24O48\n_chemical_formula_sum \"Cd12 Ga24 O48\"\n_cell_length_a 6.17552206\n_cell_length_b 6.17552206\n_cell_length_c 30.461837\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000062\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.333333 0.666667 0.956894 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.980989 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.789753 1.0000\n Cd Cd4 1.0 0.0 0.0 0.810715 1.0000\n Cd Cd5 1.0 0.0 0.0 0.6231000000000001 1.0000\n Cd Cd6 1.0 0.0 0.0 0.49994800000000017 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.668781 1.0000\n Cd Cd8 1.0 0.333333 0.666667 0.458951 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.292303 1.0000\n Cd Cd10 1.0 0.333333 0.666667 0.333197 1.0000\n Cd Cd11 1.0 0.0 0.0 0.124952 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.165365 1.0000\n Ga Ga1 1.0 0.0 0.0 0.001986 1.0000\n Ga Ga2 1.0 0.828532 0.171468 0.895842 1.0000\n Ga Ga3 1.0 0.342936 0.171468 0.895842 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.836921 1.0000\n Ga Ga5 1.0 0.828532 0.657064 0.895842 1.0000\n Ga Ga6 1.0 0.16395599999999994 0.8360439999999999 0.726986 1.0000\n Ga Ga7 1.0 0.672089 0.8360439999999999 0.726986 1.0000\n Ga Ga8 1.0 0.163956 0.327911 0.726986 1.0000\n Ga Ga9 1.0 0.500153 0.49984699999999993 0.562642 1.0000\n Ga Ga10 1.0 0.999694 0.49984699999999993 0.562642 1.0000\n Ga Ga11 1.0 0.333333 0.666667 0.645198 1.0000\n Ga Ga12 1.0 0.500153 0.000306 0.562642 1.0000\n Ga Ga13 1.0 0.833206 0.166794 0.396051 1.0000\n Ga Ga14 1.0 0.666667 0.333333 0.479413 1.0000\n Ga Ga15 1.0 0.333587 0.166794 0.396051 1.0000\n Ga Ga16 1.0 0.833206 0.666413 0.396051 1.0000\n Ga Ga17 1.0 0.16606299999999988 0.833937 0.229561 1.0000\n Ga Ga18 1.0 0.0 0.0 0.31293000000000004 1.0000\n Ga Ga19 1.0 0.667873 0.833937 0.229561 1.0000\n Ga Ga20 1.0 0.166063 0.332127 0.229561 1.0000\n Ga Ga21 1.0 0.4958989999999999 0.504101 0.063808 1.0000\n Ga Ga22 1.0 0.008202000000000017 0.504101 0.063808 1.0000\n Ga Ga23 1.0 0.333333 0.666667 0.147561 1.0000\n Ga Ga24 1.0 0.49589899999999987 0.9917979999999998 0.063808 1.0000\n O O1 1.0 0.517007 0.034014 0.929577 1.0000\n O O2 1.0 0.965986 0.482993 0.929577 1.0000\n O O3 1.0 0.666667 0.333333 0.860642 1.0000\n O O4 1.0 0.517007 0.482993 0.929577 1.0000\n O O5 1.0 0.16180400000000003 0.838196 0.860806 1.0000\n O O6 1.0 0.847513 0.695026 0.759326 1.0000\n O O7 1.0 0.0 0.0 0.936985 1.0000\n O O8 1.0 0.676393 0.838196 0.860806 1.0000\n O O9 1.0 0.304974 0.152487 0.759326 1.0000\n O O10 1.0 0.0 0.0 0.692934 1.0000\n O O11 1.0 0.161804 0.323607 0.860806 1.0000\n O O12 1.0 0.847513 0.152487 0.759326 1.0000\n O O13 1.0 0.472265 0.527735 0.69015 1.0000\n O O14 1.0 0.191227 0.382455 0.600385 1.0000\n O O15 1.0 0.333333 0.666667 0.773422 1.0000\n O O16 1.0 0.617545 0.808773 0.600385 1.0000\n O O17 1.0 0.05547100000000001 0.527735 0.69015 1.0000\n O O18 1.0 0.333333 0.666667 0.529643 1.0000\n O O19 1.0 0.472265 0.944529 0.69015 1.0000\n O O20 1.0 0.1912269999999999 0.808773 0.600385 1.0000\n O O21 1.0 0.808995 0.19100499999999998 0.523722 1.0000\n O O22 1.0 0.523968 0.047936 0.434289 1.0000\n O O23 1.0 0.666667 0.333333 0.595878 1.0000\n O O24 1.0 0.952064 0.476032 0.434289 1.0000\n O O25 1.0 0.382011 0.19100499999999998 0.523722 1.0000\n O O26 1.0 0.666667 0.333333 0.3632560000000001 1.0000\n O O27 1.0 0.808995 0.617989 0.523722 1.0000\n O O28 1.0 0.523968 0.476032 0.434289 1.0000\n O O29 1.0 0.8573739999999999 0.714748 0.267812 1.0000\n O O30 1.0 0.142537 0.857463 0.35702 1.0000\n O O31 1.0 0.0 0.0 0.428307 1.0000\n O O32 1.0 0.714926 0.857463 0.35702 1.0000\n O O33 1.0 0.285252 0.142626 0.267812 1.0000\n O O34 1.0 0.0 0.0 0.196496 1.0000\n O O35 1.0 0.142537 0.285074 0.35702 1.0000\n O O36 1.0 0.8573739999999999 0.142626 0.267812 1.0000\n O O37 1.0 0.19241700000000003 0.38483400000000006 0.10295900000000001 1.0000\n O O38 1.0 0.477023 0.522977 0.190746 1.0000\n O O39 1.0 0.333333 0.666667 0.261513 1.0000\n O O40 1.0 0.04595300000000001 0.522977 0.190746 1.0000\n O O41 1.0 0.333333 0.666667 0.02985600000000001 1.0000\n O O42 1.0 0.6151659999999999 0.807583 0.10295900000000001 1.0000\n O O43 1.0 0.477023 0.954047 0.190746 1.0000\n O O44 1.0 0.1924169999999999 0.807583 0.10295900000000001 1.0000\n O O45 1.0 0.8360099999999999 0.16399 0.028382 1.0000\n O O46 1.0 0.32798099999999997 0.16399 0.028382 1.0000\n O O47 1.0 0.666667 0.333333 0.09192 1.0000\n O O48 1.0 0.8360099999999999 0.672019 0.028382 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cd12Ga24O48No\n_chemical_formula_sum \"Cd12 Ga24 O48 No1\"\n_cell_length_a 6.17552206\n_cell_length_b 6.17552206\n_cell_length_c 30.461837\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000062\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0 0.333333 0.666667 0.956894 1.0000\n Cd Cd2 1.0 0.666667 0.333333 0.980989 1.0000\n Cd Cd3 1.0 0.666667 0.333333 0.789753 1.0000\n Cd Cd4 1.0 0.0 0.0 0.810715 1.0000\n Cd Cd5 1.0 0.0 0.0 0.6231000000000001 1.0000\n Cd Cd6 1.0 0.0 0.0 0.49994800000000017 1.0000\n Cd Cd7 1.0 0.666667 0.333333 0.668781 1.0000\n Cd Cd8 1.0 0.333333 0.666667 0.458951 1.0000\n Cd Cd9 1.0 0.666667 0.333333 0.292303 1.0000\n Cd Cd10 1.0 0.333333 0.666667 0.333197 1.0000\n Cd Cd11 1.0 0.0 0.0 0.124952 1.0000\n Cd Cd12 1.0 0.666667 0.333333 0.165365 1.0000\n Ga Ga1 1.0 0.0 0.0 0.001986 1.0000\n Ga Ga2 1.0 0.828532 0.171468 0.895842 1.0000\n Ga Ga3 1.0 0.342936 0.171468 0.895842 1.0000\n Ga Ga4 1.0 0.333333 0.666667 0.836921 1.0000\n Ga Ga5 1.0 0.828532 0.657064 0.895842 1.0000\n Ga Ga6 1.0 0.16395599999999994 0.8360439999999999 0.726986 1.0000\n Ga Ga7 1.0 0.672089 0.8360439999999999 0.726986 1.0000\n Ga Ga8 1.0 0.163956 0.327911 0.726986 1.0000\n Ga Ga9 1.0 0.500153 0.49984699999999993 0.562642 1.0000\n Ga Ga10 1.0 0.999694 0.49984699999999993 0.562642 1.0000\n Ga Ga11 1.0 0.333333 0.666667 0.645198 1.0000\n Ga Ga12 1.0 0.500153 0.000306 0.562642 1.0000\n Ga Ga13 1.0 0.833206 0.166794 0.396051 1.0000\n Ga Ga14 1.0 0.666667 0.333333 0.479413 1.0000\n Ga Ga15 1.0 0.333587 0.166794 0.396051 1.0000\n Ga Ga16 1.0 0.833206 0.666413 0.396051 1.0000\n Ga Ga17 1.0 0.16606299999999988 0.833937 0.229561 1.0000\n Ga Ga18 1.0 0.0 0.0 0.31293000000000004 1.0000\n Ga Ga19 1.0 0.667873 0.833937 0.229561 1.0000\n Ga Ga20 1.0 0.166063 0.332127 0.229561 1.0000\n Ga Ga21 1.0 0.4958989999999999 0.504101 0.063808 1.0000\n Ga Ga22 1.0 0.008202000000000017 0.504101 0.063808 1.0000\n Ga Ga23 1.0 0.333333 0.666667 0.147561 1.0000\n Ga Ga24 1.0 0.49589899999999987 0.9917979999999998 0.063808 1.0000\n O O1 1.0 0.517007 0.034014 0.929577 1.0000\n O O2 1.0 0.965986 0.482993 0.929577 1.0000\n O O3 1.0 0.666667 0.333333 0.860642 1.0000\n O O4 1.0 0.517007 0.482993 0.929577 1.0000\n O O5 1.0 0.16180400000000003 0.838196 0.860806 1.0000\n O O6 1.0 0.847513 0.695026 0.759326 1.0000\n O O7 1.0 0.0 0.0 0.936985 1.0000\n O O8 1.0 0.676393 0.838196 0.860806 1.0000\n O O9 1.0 0.304974 0.152487 0.759326 1.0000\n O O10 1.0 0.0 0.0 0.692934 1.0000\n O O11 1.0 0.161804 0.323607 0.860806 1.0000\n O O12 1.0 0.847513 0.152487 0.759326 1.0000\n O O13 1.0 0.472265 0.527735 0.69015 1.0000\n O O14 1.0 0.191227 0.382455 0.600385 1.0000\n O O15 1.0 0.333333 0.666667 0.773422 1.0000\n O O16 1.0 0.617545 0.808773 0.600385 1.0000\n O O17 1.0 0.05547100000000001 0.527735 0.69015 1.0000\n O O18 1.0 0.333333 0.666667 0.529643 1.0000\n O O19 1.0 0.472265 0.944529 0.69015 1.0000\n O O20 1.0 0.1912269999999999 0.808773 0.600385 1.0000\n O O21 1.0 0.808995 0.19100499999999998 0.523722 1.0000\n O O22 1.0 0.523968 0.047936 0.434289 1.0000\n O O23 1.0 0.666667 0.333333 0.595878 1.0000\n O O24 1.0 0.952064 0.476032 0.434289 1.0000\n O O25 1.0 0.382011 0.19100499999999998 0.523722 1.0000\n O O26 1.0 0.666667 0.333333 0.3632560000000001 1.0000\n O O27 1.0 0.808995 0.617989 0.523722 1.0000\n O O28 1.0 0.523968 0.476032 0.434289 1.0000\n O O29 1.0 0.8573739999999999 0.714748 0.267812 1.0000\n O O30 1.0 0.142537 0.857463 0.35702 1.0000\n O O31 1.0 0.0 0.0 0.428307 1.0000\n O O32 1.0 0.714926 0.857463 0.35702 1.0000\n O O33 1.0 0.285252 0.142626 0.267812 1.0000\n O O34 1.0 0.0 0.0 0.196496 1.0000\n O O35 1.0 0.142537 0.285074 0.35702 1.0000\n O O36 1.0 0.8573739999999999 0.142626 0.267812 1.0000\n O O37 1.0 0.19241700000000003 0.38483400000000006 0.10295900000000001 1.0000\n O O38 1.0 0.477023 0.522977 0.190746 1.0000\n O O39 1.0 0.333333 0.666667 0.261513 1.0000\n O O40 1.0 0.04595300000000001 0.522977 0.190746 1.0000\n O O41 1.0 0.333333 0.666667 0.02985600000000001 1.0000\n O O42 1.0 0.6151659999999999 0.807583 0.10295900000000001 1.0000\n O O43 1.0 0.477023 0.954047 0.190746 1.0000\n O O44 1.0 0.1924169999999999 0.807583 0.10295900000000001 1.0000\n O O45 1.0 0.8360099999999999 0.16399 0.028382 1.0000\n O O46 1.0 0.32798099999999997 0.16399 0.028382 1.0000\n O O47 1.0 0.666667 0.333333 0.09192 1.0000\n O O48 1.0 0.8360099999999999 0.672019 0.028382 1.0000\n No No1 1.0 0.5439466999999999 0.37439545 0.6909276900000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ad920d47-ffbd-43c6-aad6-c31215855778", "mp_id": "mp-6215", "action_prompt": "Insert a Ts atom in the line between atoms at indices 1 and 6, and the inserted atom must be 1.60 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag2Hg2As2S6\n_chemical_formula_sum \"Ag2 Hg2 As2 S6\"\n_cell_length_a 6.59009171\n_cell_length_b 6.59009171\n_cell_length_c 7.85117914\n_cell_angle_alpha 78.09616262\n_cell_angle_beta 78.09616262\n_cell_angle_gamma 118.91525133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.022432920000000005 0.97797105 0.25214929 1.0000\n Ag Ag2 1.0 0.9779710499999997 0.02243291999999994 0.75214929 1.0000\n Hg Hg1 1.0 0.7102175199999998 0.34334725999999993 0.21588075 1.0000\n Hg Hg2 1.0 0.3433472599999998 0.7102175199999999 0.7158807500000001 1.0000\n As As1 1.0 0.3810870399999998 0.67219315 0.20598426 1.0000\n As As2 1.0 0.67219315 0.38108703999999993 0.7059842600000001 1.0000\n S S1 1.0 0.77051738 0.016877140000000002 0.06087675 1.0000\n S S2 1.0 0.016877140000000075 0.7705173800000001 0.56087675 1.0000\n S S3 1.0 0.7527701699999998 0.18409275999999997 0.51745907 1.0000\n S S4 1.0 0.4149097 0.43478393 0.58004988 1.0000\n S S5 1.0 0.4347839299999999 0.41490969999999994 0.08004988 1.0000\n S S6 1.0 0.18409275999999986 0.75277017 0.01745907 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag2Hg2As2S6Ts\n_chemical_formula_sum \"Ag2 Hg2 As2 S6 Ts1\"\n_cell_length_a 6.59009171\n_cell_length_b 6.59009171\n_cell_length_c 7.85117914\n_cell_angle_alpha 78.09616262\n_cell_angle_beta 78.09616262\n_cell_angle_gamma 118.91525133\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.022432920000000005 0.97797105 0.25214929 1.0000\n Ag Ag2 1.0 0.9779710499999997 0.02243291999999994 0.75214929 1.0000\n Hg Hg1 1.0 0.7102175199999998 0.34334725999999993 0.21588075 1.0000\n Hg Hg2 1.0 0.3433472599999998 0.7102175199999999 0.7158807500000001 1.0000\n As As1 1.0 0.3810870399999998 0.67219315 0.20598426 1.0000\n As As2 1.0 0.67219315 0.38108703999999993 0.7059842600000001 1.0000\n S S1 1.0 0.77051738 0.016877140000000002 0.06087675 1.0000\n S S2 1.0 0.016877140000000075 0.7705173800000001 0.56087675 1.0000\n S S3 1.0 0.7527701699999998 0.18409275999999997 0.51745907 1.0000\n S S4 1.0 0.4149097 0.43478393 0.58004988 1.0000\n S S5 1.0 0.4347839299999999 0.41490969999999994 0.08004988 1.0000\n S S6 1.0 0.18409275999999986 0.75277017 0.01745907 1.0000\n Ts Ts1 1.0 0.9213361980899998 0.020916192059999967 0.56343188658 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "326292ba-46eb-4d64-9008-ac012551cd95", "mp_id": "mp-676077", "action_prompt": "Insert a Bh atom in the line between atoms at indices 2 and 7, and the inserted atom must be 0.35 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ce3Nd2O9\n_chemical_formula_sum \"Ce3 Nd2 O9\"\n_cell_length_a 14.21633461\n_cell_length_b 14.21633461\n_cell_length_c 14.21633461\n_cell_angle_alpha 164.23017156999998\n_cell_angle_beta 164.23017157000004\n_cell_angle_gamma 22.373455190000023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.652269 0.15226899999999996 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.75 0.49999999999999994 1.0000\n Ce Ce3 1.0 0.8477309999999999 0.34773099999999996 0.49999999999999994 1.0000\n Nd Nd1 1.0 0.4427059999999998 0.9427060000000002 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.05729399999999999 0.557294 0.49999999999999994 1.0000\n O O1 1.0 0.10820699999999998 0.108207 0.0 1.0000\n O O2 1.0 0.698154 0.698154 0.0 1.0000\n O O3 1.0 0.30184600000000006 0.301846 0.0 1.0000\n O O4 1.0 0.891793 0.891793 0.0 1.0000\n O O5 1.0 0.40226300000000004 0.402263 0.0 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.597737 0.597737 0.0 1.0000\n O O8 1.0 0.204146 0.204146 0.0 1.0000\n O O9 1.0 0.7958539999999998 0.7958540000000001 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ce3Nd2O9Bh\n_chemical_formula_sum \"Ce3 Nd2 O9 Bh1\"\n_cell_length_a 14.21633461\n_cell_length_b 14.21633461\n_cell_length_c 14.21633461\n_cell_angle_alpha 164.23017156999998\n_cell_angle_beta 164.23017157000004\n_cell_angle_gamma 22.373455190000023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.652269 0.15226899999999996 0.49999999999999994 1.0000\n Ce Ce2 1.0 0.24999999999999994 0.75 0.49999999999999994 1.0000\n Ce Ce3 1.0 0.8477309999999999 0.34773099999999996 0.49999999999999994 1.0000\n Nd Nd1 1.0 0.4427059999999998 0.9427060000000002 0.49999999999999994 1.0000\n Nd Nd2 1.0 0.05729399999999999 0.557294 0.49999999999999994 1.0000\n O O1 1.0 0.10820699999999998 0.108207 0.0 1.0000\n O O2 1.0 0.698154 0.698154 0.0 1.0000\n O O3 1.0 0.30184600000000006 0.301846 0.0 1.0000\n O O4 1.0 0.891793 0.891793 0.0 1.0000\n O O5 1.0 0.40226300000000004 0.402263 0.0 1.0000\n O O6 1.0 0.0 0.0 0.0 1.0000\n O O7 1.0 0.597737 0.597737 0.0 1.0000\n O O8 1.0 0.204146 0.204146 0.0 1.0000\n O O9 1.0 0.7958539999999998 0.7958540000000001 0.0 1.0000\n Bh Bh1 1.0 0.766394135 0.34089413500000004 0.4255 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3bda5047-8151-4cee-82f7-642570c845e7", "mp_id": "mp-1026730", "action_prompt": "Insert a Yb atom in the line between atoms at indices 5 and 15, and the inserted atom must be 3.49 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural LaMg14Bi\n_chemical_formula_sum \"La1 Mg14 Bi1\"\n_cell_length_a 6.54117246\n_cell_length_b 6.5411719\n_cell_length_c 10.75398076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.16666699999999993 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17743709999999993 0.8387180500000002 0.125 1.0000\n Mg Mg2 1.0 0.16163899000000007 0.8308190000000002 0.625 1.0000\n Mg Mg3 1.0 0.66128195 0.32256290000000004 0.125 1.0000\n Mg Mg4 1.0 0.6691809999999999 0.33836101 0.625 1.0000\n Mg Mg5 1.0 0.66128195 0.8387180500000002 0.125 1.0000\n Mg Mg6 1.0 0.6691809999999999 0.8308190000000002 0.625 1.0000\n Mg Mg7 1.0 0.33518557 0.16481443000000004 0.37708687 1.0000\n Mg Mg8 1.0 0.33518557 0.16481443000000004 0.87291313 1.0000\n Mg Mg9 1.0 0.33518557 0.67037215 0.37708687 1.0000\n Mg Mg10 1.0 0.33518557 0.67037215 0.87291313 1.0000\n Mg Mg11 1.0 0.8296278499999998 0.16481443000000004 0.37708687 1.0000\n Mg Mg12 1.0 0.8296278499999998 0.16481443000000004 0.87291313 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666670000000001 0.36597479 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666670000000001 0.8840252099999999 1.0000\n Bi Bi1 1.0 0.16666699999999993 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural LaMg14BiYb\n_chemical_formula_sum \"La1 Mg14 Bi1 Yb1\"\n_cell_length_a 6.54117246\n_cell_length_b 6.5411719\n_cell_length_c 10.75398076\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.16666699999999993 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17743709999999993 0.8387180500000002 0.125 1.0000\n Mg Mg2 1.0 0.16163899000000007 0.8308190000000002 0.625 1.0000\n Mg Mg3 1.0 0.66128195 0.32256290000000004 0.125 1.0000\n Mg Mg4 1.0 0.6691809999999999 0.33836101 0.625 1.0000\n Mg Mg5 1.0 0.66128195 0.8387180500000002 0.125 1.0000\n Mg Mg6 1.0 0.6691809999999999 0.8308190000000002 0.625 1.0000\n Mg Mg7 1.0 0.33518557 0.16481443000000004 0.37708687 1.0000\n Mg Mg8 1.0 0.33518557 0.16481443000000004 0.87291313 1.0000\n Mg Mg9 1.0 0.33518557 0.67037215 0.37708687 1.0000\n Mg Mg10 1.0 0.33518557 0.67037215 0.87291313 1.0000\n Mg Mg11 1.0 0.8296278499999998 0.16481443000000004 0.37708687 1.0000\n Mg Mg12 1.0 0.8296278499999998 0.16481443000000004 0.87291313 1.0000\n Mg Mg13 1.0 0.8333329999999999 0.6666670000000001 0.36597479 1.0000\n Mg Mg14 1.0 0.8333329999999999 0.6666670000000001 0.8840252099999999 1.0000\n Bi Bi1 1.0 0.16666699999999993 0.333333 0.625 1.0000\n Yb Yb1 1.0 0.3867706527499999 0.5582293472500001 0.4025 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7472b42a-5cef-42c9-8a0e-0e4a97934747", "mp_id": "mp-1192912", "action_prompt": "Insert a O atom in the line between atoms at indices 16 and 27, and the inserted atom must be 2.06 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural La12Ru4Br12\n_chemical_formula_sum \"La12 Ru4 Br12\"\n_cell_length_a 10.57664528\n_cell_length_b 10.576645279999997\n_cell_length_c 10.57664528\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.265697 0.75 0.23430299999999998 1.0000\n La La2 1.0 0.484303 0.75 0.015697 1.0000\n La La3 1.0 0.23430299999999998 0.46860500000000005 0.484303 1.0000\n La La4 1.0 0.015697000000000003 0.031395000000000006 0.265697 1.0000\n La La5 1.0 0.23430299999999998 0.26569700000000007 0.75 1.0000\n La La6 1.0 0.01569700000000007 0.48430300000000004 0.75 1.0000\n La La7 1.0 0.484303 0.23430300000000007 0.46860500000000005 1.0000\n La La8 1.0 0.265697 0.015697 0.031395 1.0000\n La La9 1.0 0.75 0.234303 0.265697 1.0000\n La La10 1.0 0.75 0.015696999999999992 0.484303 1.0000\n La La11 1.0 0.46860500000000005 0.48430300000000004 0.23430299999999998 1.0000\n La La12 1.0 0.03139499999999999 0.265697 0.015697 1.0000\n Ru Ru1 1.0 0.49999999999999994 0.0 0.25 1.0000\n Ru Ru2 1.0 0.25 0.49999999999999994 0.0 1.0000\n Ru Ru3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ru Ru4 1.0 0.25 0.25 0.25 1.0000\n Br Br1 1.0 0.25 0.993195 0.506805 1.0000\n Br Br2 1.0 0.513611 0.506805 0.756805 1.0000\n Br Br3 1.0 0.25 0.756805 0.743195 1.0000\n Br Br4 1.0 0.986389 0.743195 0.993195 1.0000\n Br Br5 1.0 0.9931949999999999 0.506805 0.25 1.0000\n Br Br6 1.0 0.743195 0.993195 0.986389 1.0000\n Br Br7 1.0 0.7568049999999995 0.743195 0.25 1.0000\n Br Br8 1.0 0.506805 0.756805 0.513611 1.0000\n Br Br9 1.0 0.506805 0.25 0.993195 1.0000\n Br Br10 1.0 0.756805 0.513611 0.506805 1.0000\n Br Br11 1.0 0.7431949999999999 0.25 0.756805 1.0000\n Br Br12 1.0 0.9931949999999999 0.9863889999999998 0.743195 1.0000\n", "output": "data_image0\n_chemical_formula_structural La12Ru4Br12O\n_chemical_formula_sum \"La12 Ru4 Br12 O1\"\n_cell_length_a 10.57664528\n_cell_length_b 10.576645279999997\n_cell_length_c 10.57664528\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.265697 0.75 0.23430299999999998 1.0000\n La La2 1.0 0.484303 0.75 0.015697 1.0000\n La La3 1.0 0.23430299999999998 0.46860500000000005 0.484303 1.0000\n La La4 1.0 0.015697000000000003 0.031395000000000006 0.265697 1.0000\n La La5 1.0 0.23430299999999998 0.26569700000000007 0.75 1.0000\n La La6 1.0 0.01569700000000007 0.48430300000000004 0.75 1.0000\n La La7 1.0 0.484303 0.23430300000000007 0.46860500000000005 1.0000\n La La8 1.0 0.265697 0.015697 0.031395 1.0000\n La La9 1.0 0.75 0.234303 0.265697 1.0000\n La La10 1.0 0.75 0.015696999999999992 0.484303 1.0000\n La La11 1.0 0.46860500000000005 0.48430300000000004 0.23430299999999998 1.0000\n La La12 1.0 0.03139499999999999 0.265697 0.015697 1.0000\n Ru Ru1 1.0 0.49999999999999994 0.0 0.25 1.0000\n Ru Ru2 1.0 0.25 0.49999999999999994 0.0 1.0000\n Ru Ru3 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ru Ru4 1.0 0.25 0.25 0.25 1.0000\n Br Br1 1.0 0.25 0.993195 0.506805 1.0000\n Br Br2 1.0 0.513611 0.506805 0.756805 1.0000\n Br Br3 1.0 0.25 0.756805 0.743195 1.0000\n Br Br4 1.0 0.986389 0.743195 0.993195 1.0000\n Br Br5 1.0 0.9931949999999999 0.506805 0.25 1.0000\n Br Br6 1.0 0.743195 0.993195 0.986389 1.0000\n Br Br7 1.0 0.7568049999999995 0.743195 0.25 1.0000\n Br Br8 1.0 0.506805 0.756805 0.513611 1.0000\n Br Br9 1.0 0.506805 0.25 0.993195 1.0000\n Br Br10 1.0 0.756805 0.513611 0.506805 1.0000\n Br Br11 1.0 0.7431949999999999 0.25 0.756805 1.0000\n Br Br12 1.0 0.9931949999999999 0.9863889999999998 0.743195 1.0000\n O O1 1.0 0.4551218199999999 0.9913165439999999 0.5720486399999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "70add9d1-6d06-4c3f-9f0d-97033b71069d", "mp_id": "mp-774335", "action_prompt": "Insert a No atom in the line between atoms at indices 76 and 73, and the inserted atom must be 2.39 angstrom from atom at 76 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn16P16O56\n_chemical_formula_sum \"Sn16 P16 O56\"\n_cell_length_a 7.031273\n_cell_length_b 7.031273\n_cell_length_c 25.553671\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.11849500000000004 0.63673 0.884311 1.0000\n Sn Sn2 1.0 0.12006200000000003 0.219737 0.00208 1.0000\n Sn Sn3 1.0 0.194055 0.5474160000000001 0.24435500000000004 1.0000\n Sn Sn4 1.0 0.201103 0.264861 0.638765 1.0000\n Sn Sn5 1.0 0.219737 0.8799380000000002 0.7520800000000001 1.0000\n Sn Sn6 1.0 0.264861 0.7988970000000002 0.38876500000000014 1.0000\n Sn Sn7 1.0 0.36327 0.11849500000000004 0.13431100000000004 1.0000\n Sn Sn8 1.0 0.452584 0.194055 0.494355 1.0000\n Sn Sn9 1.0 0.5474160000000001 0.805945 0.994355 1.0000\n Sn Sn10 1.0 0.63673 0.8815050000000003 0.634311 1.0000\n Sn Sn11 1.0 0.735139 0.201103 0.8887650000000004 1.0000\n Sn Sn12 1.0 0.7802630000000004 0.12006200000000003 0.25208 1.0000\n Sn Sn13 1.0 0.7988970000000002 0.735139 0.138765 1.0000\n Sn Sn14 1.0 0.805945 0.452584 0.7443550000000001 1.0000\n Sn Sn15 1.0 0.8799380000000002 0.7802630000000004 0.50208 1.0000\n Sn Sn16 1.0 0.8815050000000003 0.36327 0.38431100000000007 1.0000\n P P1 1.0 0.04866600000000002 0.711175 0.020714 1.0000\n P P2 1.0 0.136956 0.747182 0.6220830000000002 1.0000\n P P3 1.0 0.25281800000000004 0.136956 0.8720830000000003 1.0000\n P P4 1.0 0.288825 0.04866600000000002 0.270714 1.0000\n P P5 1.0 0.280239 0.653345 0.11844200000000002 1.0000\n P P6 1.0 0.305229 0.373064 0.7759850000000003 1.0000\n P P7 1.0 0.3466550000000001 0.280239 0.368442 1.0000\n P P8 1.0 0.373064 0.6947710000000004 0.525985 1.0000\n P P9 1.0 0.626936 0.305229 0.025985 1.0000\n P P10 1.0 0.653345 0.719761 0.8684420000000004 1.0000\n P P11 1.0 0.6947710000000004 0.626936 0.275985 1.0000\n P P12 1.0 0.719761 0.3466550000000001 0.618442 1.0000\n P P13 1.0 0.711175 0.9513340000000003 0.770714 1.0000\n P P14 1.0 0.747182 0.8630440000000001 0.37208300000000016 1.0000\n P P15 1.0 0.8630440000000001 0.25281800000000004 0.12208300000000001 1.0000\n P P16 1.0 0.9513340000000003 0.288825 0.520714 1.0000\n O O1 1.0 0.017233000000000002 0.558539 0.9790280000000001 1.0000\n O O2 1.0 0.039751 0.1793 0.092148 1.0000\n O O3 1.0 0.085346 0.261464 0.892079 1.0000\n O O4 1.0 0.099939 0.6014880000000004 0.664643 1.0000\n O O5 1.0 0.12839100000000003 0.180906 0.25182600000000005 1.0000\n O O6 1.0 0.13609200000000002 0.213197 0.545897 1.0000\n O O7 1.0 0.14314100000000005 0.7720030000000003 0.153287 1.0000\n O O8 1.0 0.159737 0.5906390000000001 0.06663600000000001 1.0000\n O O9 1.0 0.165182 0.5291370000000001 0.794238 1.0000\n O O10 1.0 0.1793 0.960249 0.842148 1.0000\n O O11 1.0 0.180906 0.8716090000000001 0.001826 1.0000\n O O12 1.0 0.20390800000000003 0.22435600000000003 0.7410000000000001 1.0000\n O O13 1.0 0.213197 0.863908 0.2958970000000001 1.0000\n O O14 1.0 0.2209760000000001 0.446264 0.348789 1.0000\n O O15 1.0 0.22435600000000003 0.7960920000000001 0.491 1.0000\n O O16 1.0 0.2279970000000001 0.14314100000000005 0.403287 1.0000\n O O17 1.0 0.262223 0.6277010000000001 0.579102 1.0000\n O O18 1.0 0.261464 0.9146540000000003 0.6420790000000001 1.0000\n O O19 1.0 0.34081000000000006 0.4687410000000002 0.145042 1.0000\n O O20 1.0 0.37229900000000016 0.262223 0.8291020000000003 1.0000\n O O21 1.0 0.39851200000000003 0.099939 0.9146430000000002 1.0000\n O O22 1.0 0.40936100000000014 0.159737 0.3166360000000001 1.0000\n O O23 1.0 0.44146100000000016 0.017233000000000002 0.22902800000000006 1.0000\n O O24 1.0 0.4687410000000002 0.65919 0.8950420000000001 1.0000\n O O25 1.0 0.47086300000000003 0.165182 0.044238000000000006 1.0000\n O O26 1.0 0.446264 0.779024 0.098789 1.0000\n O O27 1.0 0.45573500000000017 0.513702 0.502755 1.0000\n O O28 1.0 0.4862980000000002 0.45573500000000017 0.752755 1.0000\n O O29 1.0 0.513702 0.544265 0.25275500000000006 1.0000\n O O30 1.0 0.544265 0.4862980000000002 0.002755 1.0000\n O O31 1.0 0.5537360000000001 0.2209760000000001 0.598789 1.0000\n O O32 1.0 0.5291370000000001 0.8348180000000001 0.544238 1.0000\n O O33 1.0 0.531259 0.34081000000000006 0.395042 1.0000\n O O34 1.0 0.558539 0.9827670000000003 0.729028 1.0000\n O O35 1.0 0.5906390000000001 0.8402630000000003 0.8166360000000003 1.0000\n O O36 1.0 0.6014880000000004 0.9000610000000003 0.414643 1.0000\n O O37 1.0 0.6277010000000001 0.737777 0.3291020000000001 1.0000\n O O38 1.0 0.65919 0.531259 0.645042 1.0000\n O O39 1.0 0.738536 0.085346 0.142079 1.0000\n O O40 1.0 0.737777 0.37229900000000016 0.079102 1.0000\n O O41 1.0 0.7720030000000003 0.8568590000000001 0.9032870000000001 1.0000\n O O42 1.0 0.775644 0.20390800000000003 0.9910000000000003 1.0000\n O O43 1.0 0.779024 0.5537360000000001 0.8487890000000001 1.0000\n O O44 1.0 0.786803 0.13609200000000002 0.795897 1.0000\n O O45 1.0 0.7960920000000001 0.775644 0.241 1.0000\n O O46 1.0 0.8190940000000003 0.12839100000000003 0.501826 1.0000\n O O47 1.0 0.8207 0.039751 0.34214800000000006 1.0000\n O O48 1.0 0.8348180000000001 0.47086300000000003 0.294238 1.0000\n O O49 1.0 0.8402630000000003 0.40936100000000014 0.5666360000000001 1.0000\n O O50 1.0 0.8568590000000001 0.2279970000000001 0.653287 1.0000\n O O51 1.0 0.863908 0.786803 0.045897 1.0000\n O O52 1.0 0.8716090000000001 0.8190940000000003 0.751826 1.0000\n O O53 1.0 0.9000610000000003 0.39851200000000003 0.16464300000000007 1.0000\n O O54 1.0 0.9146540000000003 0.738536 0.392079 1.0000\n O O55 1.0 0.960249 0.8207 0.5921480000000001 1.0000\n O O56 1.0 0.9827670000000003 0.44146100000000016 0.479028 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn16P16O56No\n_chemical_formula_sum \"Sn16 P16 O56 No1\"\n_cell_length_a 7.031273\n_cell_length_b 7.031273\n_cell_length_c 25.553671\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.11849500000000004 0.63673 0.884311 1.0000\n Sn Sn2 1.0 0.12006200000000003 0.219737 0.00208 1.0000\n Sn Sn3 1.0 0.194055 0.5474160000000001 0.24435500000000004 1.0000\n Sn Sn4 1.0 0.201103 0.264861 0.638765 1.0000\n Sn Sn5 1.0 0.219737 0.8799380000000002 0.7520800000000001 1.0000\n Sn Sn6 1.0 0.264861 0.7988970000000002 0.38876500000000014 1.0000\n Sn Sn7 1.0 0.36327 0.11849500000000004 0.13431100000000004 1.0000\n Sn Sn8 1.0 0.452584 0.194055 0.494355 1.0000\n Sn Sn9 1.0 0.5474160000000001 0.805945 0.994355 1.0000\n Sn Sn10 1.0 0.63673 0.8815050000000003 0.634311 1.0000\n Sn Sn11 1.0 0.735139 0.201103 0.8887650000000004 1.0000\n Sn Sn12 1.0 0.7802630000000004 0.12006200000000003 0.25208 1.0000\n Sn Sn13 1.0 0.7988970000000002 0.735139 0.138765 1.0000\n Sn Sn14 1.0 0.805945 0.452584 0.7443550000000001 1.0000\n Sn Sn15 1.0 0.8799380000000002 0.7802630000000004 0.50208 1.0000\n Sn Sn16 1.0 0.8815050000000003 0.36327 0.38431100000000007 1.0000\n P P1 1.0 0.04866600000000002 0.711175 0.020714 1.0000\n P P2 1.0 0.136956 0.747182 0.6220830000000002 1.0000\n P P3 1.0 0.25281800000000004 0.136956 0.8720830000000003 1.0000\n P P4 1.0 0.288825 0.04866600000000002 0.270714 1.0000\n P P5 1.0 0.280239 0.653345 0.11844200000000002 1.0000\n P P6 1.0 0.305229 0.373064 0.7759850000000003 1.0000\n P P7 1.0 0.3466550000000001 0.280239 0.368442 1.0000\n P P8 1.0 0.373064 0.6947710000000004 0.525985 1.0000\n P P9 1.0 0.626936 0.305229 0.025985 1.0000\n P P10 1.0 0.653345 0.719761 0.8684420000000004 1.0000\n P P11 1.0 0.6947710000000004 0.626936 0.275985 1.0000\n P P12 1.0 0.719761 0.3466550000000001 0.618442 1.0000\n P P13 1.0 0.711175 0.9513340000000003 0.770714 1.0000\n P P14 1.0 0.747182 0.8630440000000001 0.37208300000000016 1.0000\n P P15 1.0 0.8630440000000001 0.25281800000000004 0.12208300000000001 1.0000\n P P16 1.0 0.9513340000000003 0.288825 0.520714 1.0000\n O O1 1.0 0.017233000000000002 0.558539 0.9790280000000001 1.0000\n O O2 1.0 0.039751 0.1793 0.092148 1.0000\n O O3 1.0 0.085346 0.261464 0.892079 1.0000\n O O4 1.0 0.099939 0.6014880000000004 0.664643 1.0000\n O O5 1.0 0.12839100000000003 0.180906 0.25182600000000005 1.0000\n O O6 1.0 0.13609200000000002 0.213197 0.545897 1.0000\n O O7 1.0 0.14314100000000005 0.7720030000000003 0.153287 1.0000\n O O8 1.0 0.159737 0.5906390000000001 0.06663600000000001 1.0000\n O O9 1.0 0.165182 0.5291370000000001 0.794238 1.0000\n O O10 1.0 0.1793 0.960249 0.842148 1.0000\n O O11 1.0 0.180906 0.8716090000000001 0.001826 1.0000\n O O12 1.0 0.20390800000000003 0.22435600000000003 0.7410000000000001 1.0000\n O O13 1.0 0.213197 0.863908 0.2958970000000001 1.0000\n O O14 1.0 0.2209760000000001 0.446264 0.348789 1.0000\n O O15 1.0 0.22435600000000003 0.7960920000000001 0.491 1.0000\n O O16 1.0 0.2279970000000001 0.14314100000000005 0.403287 1.0000\n O O17 1.0 0.262223 0.6277010000000001 0.579102 1.0000\n O O18 1.0 0.261464 0.9146540000000003 0.6420790000000001 1.0000\n O O19 1.0 0.34081000000000006 0.4687410000000002 0.145042 1.0000\n O O20 1.0 0.37229900000000016 0.262223 0.8291020000000003 1.0000\n O O21 1.0 0.39851200000000003 0.099939 0.9146430000000002 1.0000\n O O22 1.0 0.40936100000000014 0.159737 0.3166360000000001 1.0000\n O O23 1.0 0.44146100000000016 0.017233000000000002 0.22902800000000006 1.0000\n O O24 1.0 0.4687410000000002 0.65919 0.8950420000000001 1.0000\n O O25 1.0 0.47086300000000003 0.165182 0.044238000000000006 1.0000\n O O26 1.0 0.446264 0.779024 0.098789 1.0000\n O O27 1.0 0.45573500000000017 0.513702 0.502755 1.0000\n O O28 1.0 0.4862980000000002 0.45573500000000017 0.752755 1.0000\n O O29 1.0 0.513702 0.544265 0.25275500000000006 1.0000\n O O30 1.0 0.544265 0.4862980000000002 0.002755 1.0000\n O O31 1.0 0.5537360000000001 0.2209760000000001 0.598789 1.0000\n O O32 1.0 0.5291370000000001 0.8348180000000001 0.544238 1.0000\n O O33 1.0 0.531259 0.34081000000000006 0.395042 1.0000\n O O34 1.0 0.558539 0.9827670000000003 0.729028 1.0000\n O O35 1.0 0.5906390000000001 0.8402630000000003 0.8166360000000003 1.0000\n O O36 1.0 0.6014880000000004 0.9000610000000003 0.414643 1.0000\n O O37 1.0 0.6277010000000001 0.737777 0.3291020000000001 1.0000\n O O38 1.0 0.65919 0.531259 0.645042 1.0000\n O O39 1.0 0.738536 0.085346 0.142079 1.0000\n O O40 1.0 0.737777 0.37229900000000016 0.079102 1.0000\n O O41 1.0 0.7720030000000003 0.8568590000000001 0.9032870000000001 1.0000\n O O42 1.0 0.775644 0.20390800000000003 0.9910000000000003 1.0000\n O O43 1.0 0.779024 0.5537360000000001 0.8487890000000001 1.0000\n O O44 1.0 0.786803 0.13609200000000002 0.795897 1.0000\n O O45 1.0 0.7960920000000001 0.775644 0.241 1.0000\n O O46 1.0 0.8190940000000003 0.12839100000000003 0.501826 1.0000\n O O47 1.0 0.8207 0.039751 0.34214800000000006 1.0000\n O O48 1.0 0.8348180000000001 0.47086300000000003 0.294238 1.0000\n O O49 1.0 0.8402630000000003 0.40936100000000014 0.5666360000000001 1.0000\n O O50 1.0 0.8568590000000001 0.2279970000000001 0.653287 1.0000\n O O51 1.0 0.863908 0.786803 0.045897 1.0000\n O O52 1.0 0.8716090000000001 0.8190940000000003 0.751826 1.0000\n O O53 1.0 0.9000610000000003 0.39851200000000003 0.16464300000000007 1.0000\n O O54 1.0 0.9146540000000003 0.738536 0.392079 1.0000\n O O55 1.0 0.960249 0.8207 0.5921480000000001 1.0000\n O O56 1.0 0.9827670000000003 0.44146100000000016 0.479028 1.0000\n No No1 1.0 0.793597344 0.705892208 0.3325000000000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cbcd3c13-26a0-4581-9913-6bf75890c4b8", "mp_id": "mp-1026412", "action_prompt": "Insert a Rf atom in the line between atoms at indices 8 and 2, and the inserted atom must be 1.36 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg14Sn\n_chemical_formula_sum \"Ba1 Mg14 Sn1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg14SnRf\n_chemical_formula_sum \"Ba1 Mg14 Sn1 Rf1\"\n_cell_length_a 6.57999714\n_cell_length_b 6.57999657\n_cell_length_c 10.76078634\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000286999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.166667 0.333333 0.625 1.0000\n Mg Mg1 1.0 0.16197609999999993 0.8309875499999999 0.125 1.0000\n Mg Mg2 1.0 0.17867236000000009 0.83933568 0.625 1.0000\n Mg Mg3 1.0 0.66901245 0.3380239 0.125 1.0000\n Mg Mg4 1.0 0.66066432 0.32132764 0.625 1.0000\n Mg Mg5 1.0 0.66901245 0.8309875499999999 0.125 1.0000\n Mg Mg6 1.0 0.66066432 0.83933568 0.625 1.0000\n Mg Mg7 1.0 0.3387063699999999 0.16129363 0.36313093 1.0000\n Mg Mg8 1.0 0.3387063699999999 0.16129363 0.8868690700000003 1.0000\n Mg Mg9 1.0 0.33870636999999987 0.6774137399999999 0.36313093 1.0000\n Mg Mg10 1.0 0.33870636999999987 0.6774137399999999 0.8868690700000003 1.0000\n Mg Mg11 1.0 0.82258626 0.16129363 0.36313093 1.0000\n Mg Mg12 1.0 0.82258626 0.16129363 0.8868690700000003 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.38239759 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.86760241 1.0000\n Sn Sn1 1.0 0.166667 0.333333 0.125 1.0000\n Rf Rf1 1.0 0.30125841165999995 0.31995546970000005 0.8255917076200002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2c7261a-25da-49f3-849b-0c264a25d4eb", "mp_id": "mp-637030", "action_prompt": "Insert a Na atom in the line between atoms at indices 9 and 2, and the inserted atom must be 1.92 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Gd2Al6Si4Pt\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Gd2Al6Si4PtNa\n_chemical_formula_sum \"Gd2 Al6 Si4 Pt1 Na1\"\n_cell_length_a 17.18022257\n_cell_length_b 17.18022257\n_cell_length_c 17.18022252\n_cell_angle_alpha 13.912585979999987\n_cell_angle_beta 13.912585980000012\n_cell_angle_gamma 13.912586559999971\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0 0.43362499999999965 0.43362500000000026 0.433625 1.0000\n Gd Gd2 1.0 0.5663749999999999 0.5663750000000002 0.5663749999999996 1.0000\n Al Al1 1.0 0.6816260000000002 0.6816259999999998 0.681626 1.0000\n Al Al2 1.0 0.9503530000000001 0.950353 0.950353 1.0000\n Al Al3 1.0 0.04964699999999998 0.049647 0.049647 1.0000\n Al Al4 1.0 0.31837399999999977 0.3183740000000003 0.3183739999999998 1.0000\n Al Al5 1.0 0.185132 0.185132 0.185132 1.0000\n Al Al6 1.0 0.814868 0.814868 0.814868 1.0000\n Si Si1 1.0 0.13524000000000003 0.13524 0.13524 1.0000\n Si Si2 1.0 0.7334790000000001 0.733479 0.7334789999999999 1.0000\n Si Si3 1.0 0.8647599999999995 0.8647600000000005 0.8647599999999996 1.0000\n Si Si4 1.0 0.26652099999999995 0.2665210000000001 0.266521 1.0000\n Pt Pt1 1.0 0.0 0.0 0.0 1.0000\n Na Na1 1.0 0.6958855749999999 0.695885575 0.6958855749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b806edb-80cb-47d8-b103-6ee7e48a1aed", "mp_id": "mp-699405", "action_prompt": "Insert a Nh atom in the line between atoms at indices 56 and 16, and the inserted atom must be 5.86 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca6Mg5Al2Si11O36\n_chemical_formula_sum \"Ca6 Mg5 Al2 Si11 O36\"\n_cell_length_a 6.650531\n_cell_length_b 6.654762510000001\n_cell_length_c 15.97132531\n_cell_angle_alpha 78.01366495\n_cell_angle_beta 78.21072673\n_cell_angle_gamma 84.42866036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.699992 0.30156200000000005 0.918646 1.0000\n Ca Ca2 1.0 0.29587999999999975 0.6977009999999999 0.7505160000000003 1.0000\n Ca Ca3 1.0 0.6974190000000001 0.300772 0.583267 1.0000\n Ca Ca4 1.0 0.3019610000000001 0.7022709999999998 0.415136 1.0000\n Ca Ca5 1.0 0.699219 0.3041539999999999 0.250349 1.0000\n Ca Ca6 1.0 0.299572 0.6935469999999998 0.085202 1.0000\n Mg Mg1 1.0 0.09253399999999988 0.905144 0.9165430000000003 1.0000\n Mg Mg2 1.0 0.9055039999999999 0.093101 0.750005 1.0000\n Mg Mg3 1.0 0.0908129999999999 0.9082299999999996 0.5831440000000003 1.0000\n Mg Mg4 1.0 0.907457 0.09102699999999986 0.41669900000000015 1.0000\n Mg Mg5 1.0 0.09097600000000003 0.908021 0.24824 1.0000\n Al Al1 1.0 0.913499 0.09175999999999998 0.082496 1.0000\n Al Al2 1.0 0.388716 0.187278 0.091598 1.0000\n Si Si1 1.0 0.6202329999999999 0.8080299999999998 0.9105030000000003 1.0000\n Si Si2 1.0 0.19693099999999988 0.3801979999999999 0.9253320000000004 1.0000\n Si Si3 1.0 0.805663 0.620168 0.744337 1.0000\n Si Si4 1.0 0.3766880000000001 0.19321799999999995 0.755976 1.0000\n Si Si5 1.0 0.6186350000000002 0.8073049999999998 0.577699 1.0000\n Si Si6 1.0 0.191533 0.3806769999999999 0.589059 1.0000\n Si Si7 1.0 0.8070979999999998 0.6217929999999999 0.4104280000000002 1.0000\n Si Si8 1.0 0.37876 0.1943409999999999 0.423616 1.0000\n Si Si9 1.0 0.6236159999999998 0.8083539999999997 0.24055900000000008 1.0000\n Si Si10 1.0 0.19352600000000006 0.3796439999999999 0.257459 1.0000\n Si Si11 1.0 0.8105300000000001 0.615755 0.075869 1.0000\n O O1 1.0 0.6709949999999999 0.63132 0.9988500000000003 1.0000\n O O2 1.0 0.3861909999999998 0.8860889999999997 0.9423950000000003 1.0000\n O O3 1.0 0.7962689999999999 0.9731959999999995 0.880601 1.0000\n O O4 1.0 0.031183999999999858 0.1974149999999999 0.9604060000000003 1.0000\n O O5 1.0 0.10232899999999984 0.609277 0.8933820000000003 1.0000\n O O6 1.0 0.6297379999999999 0.6697299999999999 0.832409 1.0000\n O O7 1.0 0.3615259999999998 0.3331099999999999 0.8335680000000003 1.0000\n O O8 1.0 0.8870669999999999 0.386779 0.775441 1.0000\n O O9 1.0 0.9704819999999995 0.7970839999999999 0.713497 1.0000\n O O10 1.0 0.20169100000000004 0.02670600000000001 0.786476 1.0000\n O O11 1.0 0.6109419999999998 0.11451499999999985 0.7254230000000004 1.0000\n O O12 1.0 0.6666349999999999 0.6300099999999997 0.666142 1.0000\n O O13 1.0 0.32888900000000004 0.370735 0.667582 1.0000\n O O14 1.0 0.38481200000000004 0.886699 0.608567 1.0000\n O O15 1.0 0.7945559999999999 0.9727989999999995 0.5473520000000003 1.0000\n O O16 1.0 0.026064999999999918 0.20452899999999988 0.6190100000000002 1.0000\n O O17 1.0 0.11219699999999991 0.6141279999999997 0.5569260000000003 1.0000\n O O18 1.0 0.630471 0.6696079999999999 0.498979 1.0000\n O O19 1.0 0.37180700000000017 0.330155 0.502283 1.0000\n O O20 1.0 0.881459 0.38625399999999993 0.4407650000000002 1.0000\n O O21 1.0 0.9734779999999998 0.7968529999999999 0.3802600000000001 1.0000\n O O22 1.0 0.2035659999999999 0.027760999999999886 0.4528920000000002 1.0000\n O O23 1.0 0.6112859999999999 0.11230199999999985 0.39047200000000015 1.0000\n O O24 1.0 0.667834 0.640327 0.33151 1.0000\n O O25 1.0 0.32522999999999996 0.3767629999999999 0.33838500000000016 1.0000\n O O26 1.0 0.388214 0.8860179999999998 0.26814 1.0000\n O O27 1.0 0.799161 0.9776939999999996 0.2067720000000001 1.0000\n O O28 1.0 0.02895799999999995 0.20040999999999992 0.2871030000000001 1.0000\n O O29 1.0 0.099391 0.609979 0.2270330000000001 1.0000\n O O30 1.0 0.640907 0.6595859999999999 0.165838 1.0000\n O O31 1.0 0.37643399999999994 0.336658 0.17405300000000007 1.0000\n O O32 1.0 0.891198 0.377792 0.10413600000000005 1.0000\n O O33 1.0 0.970164 0.799703 0.048879 1.0000\n O O34 1.0 0.17815 0.028299999999999992 0.116527 1.0000\n O O35 1.0 0.648068 0.109269 0.059231000000000006 1.0000\n O O36 1.0 0.34589900000000007 0.37639499999999987 0.996036 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca6Mg5Al2Si11O36Nh\n_chemical_formula_sum \"Ca6 Mg5 Al2 Si11 O36 Nh1\"\n_cell_length_a 6.650531\n_cell_length_b 6.654762510000001\n_cell_length_c 15.97132531\n_cell_angle_alpha 78.01366495\n_cell_angle_beta 78.21072673\n_cell_angle_gamma 84.42866036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.699992 0.30156200000000005 0.918646 1.0000\n Ca Ca2 1.0 0.29587999999999975 0.6977009999999999 0.7505160000000003 1.0000\n Ca Ca3 1.0 0.6974190000000001 0.300772 0.583267 1.0000\n Ca Ca4 1.0 0.3019610000000001 0.7022709999999998 0.415136 1.0000\n Ca Ca5 1.0 0.699219 0.3041539999999999 0.250349 1.0000\n Ca Ca6 1.0 0.299572 0.6935469999999998 0.085202 1.0000\n Mg Mg1 1.0 0.09253399999999988 0.905144 0.9165430000000003 1.0000\n Mg Mg2 1.0 0.9055039999999999 0.093101 0.750005 1.0000\n Mg Mg3 1.0 0.0908129999999999 0.9082299999999996 0.5831440000000003 1.0000\n Mg Mg4 1.0 0.907457 0.09102699999999986 0.41669900000000015 1.0000\n Mg Mg5 1.0 0.09097600000000003 0.908021 0.24824 1.0000\n Al Al1 1.0 0.913499 0.09175999999999998 0.082496 1.0000\n Al Al2 1.0 0.388716 0.187278 0.091598 1.0000\n Si Si1 1.0 0.6202329999999999 0.8080299999999998 0.9105030000000003 1.0000\n Si Si2 1.0 0.19693099999999988 0.3801979999999999 0.9253320000000004 1.0000\n Si Si3 1.0 0.805663 0.620168 0.744337 1.0000\n Si Si4 1.0 0.3766880000000001 0.19321799999999995 0.755976 1.0000\n Si Si5 1.0 0.6186350000000002 0.8073049999999998 0.577699 1.0000\n Si Si6 1.0 0.191533 0.3806769999999999 0.589059 1.0000\n Si Si7 1.0 0.8070979999999998 0.6217929999999999 0.4104280000000002 1.0000\n Si Si8 1.0 0.37876 0.1943409999999999 0.423616 1.0000\n Si Si9 1.0 0.6236159999999998 0.8083539999999997 0.24055900000000008 1.0000\n Si Si10 1.0 0.19352600000000006 0.3796439999999999 0.257459 1.0000\n Si Si11 1.0 0.8105300000000001 0.615755 0.075869 1.0000\n O O1 1.0 0.6709949999999999 0.63132 0.9988500000000003 1.0000\n O O2 1.0 0.3861909999999998 0.8860889999999997 0.9423950000000003 1.0000\n O O3 1.0 0.7962689999999999 0.9731959999999995 0.880601 1.0000\n O O4 1.0 0.031183999999999858 0.1974149999999999 0.9604060000000003 1.0000\n O O5 1.0 0.10232899999999984 0.609277 0.8933820000000003 1.0000\n O O6 1.0 0.6297379999999999 0.6697299999999999 0.832409 1.0000\n O O7 1.0 0.3615259999999998 0.3331099999999999 0.8335680000000003 1.0000\n O O8 1.0 0.8870669999999999 0.386779 0.775441 1.0000\n O O9 1.0 0.9704819999999995 0.7970839999999999 0.713497 1.0000\n O O10 1.0 0.20169100000000004 0.02670600000000001 0.786476 1.0000\n O O11 1.0 0.6109419999999998 0.11451499999999985 0.7254230000000004 1.0000\n O O12 1.0 0.6666349999999999 0.6300099999999997 0.666142 1.0000\n O O13 1.0 0.32888900000000004 0.370735 0.667582 1.0000\n O O14 1.0 0.38481200000000004 0.886699 0.608567 1.0000\n O O15 1.0 0.7945559999999999 0.9727989999999995 0.5473520000000003 1.0000\n O O16 1.0 0.026064999999999918 0.20452899999999988 0.6190100000000002 1.0000\n O O17 1.0 0.11219699999999991 0.6141279999999997 0.5569260000000003 1.0000\n O O18 1.0 0.630471 0.6696079999999999 0.498979 1.0000\n O O19 1.0 0.37180700000000017 0.330155 0.502283 1.0000\n O O20 1.0 0.881459 0.38625399999999993 0.4407650000000002 1.0000\n O O21 1.0 0.9734779999999998 0.7968529999999999 0.3802600000000001 1.0000\n O O22 1.0 0.2035659999999999 0.027760999999999886 0.4528920000000002 1.0000\n O O23 1.0 0.6112859999999999 0.11230199999999985 0.39047200000000015 1.0000\n O O24 1.0 0.667834 0.640327 0.33151 1.0000\n O O25 1.0 0.32522999999999996 0.3767629999999999 0.33838500000000016 1.0000\n O O26 1.0 0.388214 0.8860179999999998 0.26814 1.0000\n O O27 1.0 0.799161 0.9776939999999996 0.2067720000000001 1.0000\n O O28 1.0 0.02895799999999995 0.20040999999999992 0.2871030000000001 1.0000\n O O29 1.0 0.099391 0.609979 0.2270330000000001 1.0000\n O O30 1.0 0.640907 0.6595859999999999 0.165838 1.0000\n O O31 1.0 0.37643399999999994 0.336658 0.17405300000000007 1.0000\n O O32 1.0 0.891198 0.377792 0.10413600000000005 1.0000\n O O33 1.0 0.970164 0.799703 0.048879 1.0000\n O O34 1.0 0.17815 0.028299999999999992 0.116527 1.0000\n O O35 1.0 0.648068 0.109269 0.059231000000000006 1.0000\n O O36 1.0 0.34589900000000007 0.37639499999999987 0.996036 1.0000\n Nh Nh1 1.0 0.6597760520000001 0.482511345 0.41869073100000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce4593fb-a0a3-4e99-819d-f2ef8e14bc72", "mp_id": "mp-25954", "action_prompt": "Insert a Fm atom in the line between atoms at indices 17 and 14, and the inserted atom must be 6.01 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co6P6O24\n_chemical_formula_sum \"Co6 P6 O24\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co6P6O24Fm\n_chemical_formula_sum \"Co6 P6 O24 Fm1\"\n_cell_length_a 7.44144799\n_cell_length_b 7.441447990000001\n_cell_length_c 9.372664\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.6210110000000003 0.557183 0.462313 1.0000\n Co Co2 1.0 0.3789890000000002 0.9361720000000003 0.962313 1.0000\n Co Co3 1.0 0.4428170000000002 0.063828 0.462313 1.0000\n Co Co4 1.0 0.06382800000000002 0.44281700000000007 0.962313 1.0000\n Co Co5 1.0 0.5571830000000004 0.6210110000000001 0.962313 1.0000\n Co Co6 1.0 0.9361720000000003 0.3789890000000001 0.462313 1.0000\n P P1 1.0 0.33333300000000016 0.666667 0.663663 1.0000\n P P2 1.0 0.6666670000000003 0.333333 0.776987 1.0000\n P P3 1.0 0.0 0.0 0.016282 1.0000\n P P4 1.0 0.33333300000000016 0.666667 0.276987 1.0000\n P P5 1.0 0.0 0.0 0.516282 1.0000\n P P6 1.0 0.6666670000000003 0.333333 0.163663 1.0000\n O O1 1.0 0.11596600000000024 0.8902220000000003 0.952218 1.0000\n O O2 1.0 0.8916240000000001 0.47280700000000003 0.829823 1.0000\n O O3 1.0 0.10837600000000007 0.581183 0.329823 1.0000\n O O4 1.0 0.8840340000000004 0.7742560000000002 0.45221800000000006 1.0000\n O O5 1.0 0.8902220000000003 0.115966 0.45221800000000006 1.0000\n O O6 1.0 0.7742560000000006 0.8840340000000002 0.952218 1.0000\n O O7 1.0 0.5271930000000004 0.4188170000000001 0.829823 1.0000\n O O8 1.0 0.6666670000000003 0.333333 0.60669 1.0000\n O O9 1.0 0.129266 0.47989 0.615717 1.0000\n O O10 1.0 0.33333300000000016 0.666667 0.8361159999999999 1.0000\n O O11 1.0 0.0 0.0 0.675153 1.0000\n O O12 1.0 0.41881700000000005 0.527193 0.329823 1.0000\n O O13 1.0 0.33333300000000016 0.666667 0.10669 1.0000\n O O14 1.0 0.8707340000000006 0.3506230000000002 0.11571699999999999 1.0000\n O O15 1.0 0.52011 0.649377 0.615717 1.0000\n O O16 1.0 0.5811830000000003 0.108376 0.829823 1.0000\n O O17 1.0 0.3506230000000001 0.8707340000000001 0.615717 1.0000\n O O18 1.0 0.47280700000000025 0.8916240000000002 0.329823 1.0000\n O O19 1.0 0.6666670000000003 0.333333 0.336116 1.0000\n O O20 1.0 0.225744 0.109778 0.45221800000000006 1.0000\n O O21 1.0 0.0 0.0 0.175153 1.0000\n O O22 1.0 0.10977800000000004 0.225744 0.952218 1.0000\n O O23 1.0 0.4798900000000003 0.129266 0.11571699999999999 1.0000\n O O24 1.0 0.6493770000000003 0.52011 0.11571699999999999 1.0000\n Fm Fm1 1.0 0.22224148000000016 0.6329705210000001 0.436252545 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7967b00c-7939-4b24-afeb-910bcd571b33", "mp_id": "mp-772524", "action_prompt": "Insert a B atom in the line between atoms at indices 14 and 32, and the inserted atom must be 5.60 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Ti4P6O24\n_chemical_formula_sum \"Li2 Ti4 P6 O24\"\n_cell_length_a 8.330953\n_cell_length_b 8.38168201\n_cell_length_c 8.999558419999998\n_cell_angle_alpha 90.22714122\n_cell_angle_beta 117.54130975000001\n_cell_angle_gamma 119.47897137000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.196394 0.720985 0.4197659999999999 1.0000\n Li Li2 1.0 0.031766999999999976 0.767354 0.081411 1.0000\n Ti Ti1 1.0 0.690442 0.339476 0.054403 1.0000\n Ti Ti2 1.0 0.2874699999999999 0.15328399999999998 0.4296679999999999 1.0000\n Ti Ti3 1.0 0.2993109999999998 0.6459009999999997 0.940047 1.0000\n Ti Ti4 1.0 0.7221019999999997 0.8602169999999996 0.5732219999999997 1.0000\n P P1 1.0 0.49614700000000006 0.028836999999999967 0.24945799999999993 1.0000\n P P2 1.0 0.78378 0.5304929999999997 0.749213 1.0000\n P P3 1.0 0.21432099999999998 0.24756299999999992 0.750497 1.0000\n P P4 1.0 0.781347 0.7457770000000001 0.245519 1.0000\n P P5 1.0 0.2181459999999998 0.4716639999999998 0.2466299999999999 1.0000\n P P6 1.0 0.5106639999999998 0.9726109999999997 0.756193 1.0000\n O O1 1.0 0.630555 0.0018369999999999689 0.42017499999999985 1.0000\n O O2 1.0 0.375872 0.10751599999999999 0.2783 1.0000\n O O3 1.0 0.992296 0.10110799999999999 0.723102 1.0000\n O O4 1.0 0.580611 0.36473999999999984 0.581319 1.0000\n O O5 1.0 0.263897 0.488116 0.09898499999999996 1.0000\n O O6 1.0 0.649285 0.17141499999999998 0.1939329999999999 1.0000\n O O7 1.0 0.3856859999999997 0.2242129999999998 0.9006099999999997 1.0000\n O O8 1.0 0.985492 0.526619 0.799529 1.0000\n O O9 1.0 0.2046559999999999 0.20657999999999993 0.578247 1.0000\n O O10 1.0 0.8275939999999997 0.7232919999999997 0.7162329999999997 1.0000\n O O11 1.0 0.6807309999999999 0.16939299999999988 0.8985799999999999 1.0000\n O O12 1.0 0.27563699999999985 0.4547639999999998 0.7983939999999998 1.0000\n O O13 1.0 0.7178469999999998 0.5363119999999998 0.19601599999999997 1.0000\n O O14 1.0 0.30997399999999997 0.8345859999999997 0.100888 1.0000\n O O15 1.0 0.16532999999999998 0.27494599999999997 0.27854 1.0000\n O O16 1.0 0.800197 0.791808 0.419904 1.0000\n O O17 1.0 0.026400000000000017 0.49525 0.202993 1.0000\n O O18 1.0 0.618193 0.777025 0.09769999999999995 1.0000\n O O19 1.0 0.357273 0.826466 0.810406 1.0000\n O O20 1.0 0.7511299999999995 0.5243519999999998 0.9060599999999996 1.0000\n O O21 1.0 0.409154 0.63472 0.42034499999999986 1.0000\n O O22 1.0 0.011647999999999999 0.874454 0.269531 1.0000\n O O23 1.0 0.6264809999999995 0.8924019999999996 0.7248029999999996 1.0000\n O O24 1.0 0.360772 0.983022 0.576579 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Ti4P6O24B\n_chemical_formula_sum \"Li2 Ti4 P6 O24 B1\"\n_cell_length_a 8.330953\n_cell_length_b 8.38168201\n_cell_length_c 8.999558419999998\n_cell_angle_alpha 90.22714122\n_cell_angle_beta 117.54130975000001\n_cell_angle_gamma 119.47897137000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.196394 0.720985 0.4197659999999999 1.0000\n Li Li2 1.0 0.031766999999999976 0.767354 0.081411 1.0000\n Ti Ti1 1.0 0.690442 0.339476 0.054403 1.0000\n Ti Ti2 1.0 0.2874699999999999 0.15328399999999998 0.4296679999999999 1.0000\n Ti Ti3 1.0 0.2993109999999998 0.6459009999999997 0.940047 1.0000\n Ti Ti4 1.0 0.7221019999999997 0.8602169999999996 0.5732219999999997 1.0000\n P P1 1.0 0.49614700000000006 0.028836999999999967 0.24945799999999993 1.0000\n P P2 1.0 0.78378 0.5304929999999997 0.749213 1.0000\n P P3 1.0 0.21432099999999998 0.24756299999999992 0.750497 1.0000\n P P4 1.0 0.781347 0.7457770000000001 0.245519 1.0000\n P P5 1.0 0.2181459999999998 0.4716639999999998 0.2466299999999999 1.0000\n P P6 1.0 0.5106639999999998 0.9726109999999997 0.756193 1.0000\n O O1 1.0 0.630555 0.0018369999999999689 0.42017499999999985 1.0000\n O O2 1.0 0.375872 0.10751599999999999 0.2783 1.0000\n O O3 1.0 0.992296 0.10110799999999999 0.723102 1.0000\n O O4 1.0 0.580611 0.36473999999999984 0.581319 1.0000\n O O5 1.0 0.263897 0.488116 0.09898499999999996 1.0000\n O O6 1.0 0.649285 0.17141499999999998 0.1939329999999999 1.0000\n O O7 1.0 0.3856859999999997 0.2242129999999998 0.9006099999999997 1.0000\n O O8 1.0 0.985492 0.526619 0.799529 1.0000\n O O9 1.0 0.2046559999999999 0.20657999999999993 0.578247 1.0000\n O O10 1.0 0.8275939999999997 0.7232919999999997 0.7162329999999997 1.0000\n O O11 1.0 0.6807309999999999 0.16939299999999988 0.8985799999999999 1.0000\n O O12 1.0 0.27563699999999985 0.4547639999999998 0.7983939999999998 1.0000\n O O13 1.0 0.7178469999999998 0.5363119999999998 0.19601599999999997 1.0000\n O O14 1.0 0.30997399999999997 0.8345859999999997 0.100888 1.0000\n O O15 1.0 0.16532999999999998 0.27494599999999997 0.27854 1.0000\n O O16 1.0 0.800197 0.791808 0.419904 1.0000\n O O17 1.0 0.026400000000000017 0.49525 0.202993 1.0000\n O O18 1.0 0.618193 0.777025 0.09769999999999995 1.0000\n O O19 1.0 0.357273 0.826466 0.810406 1.0000\n O O20 1.0 0.7511299999999995 0.5243519999999998 0.9060599999999996 1.0000\n O O21 1.0 0.409154 0.63472 0.42034499999999986 1.0000\n O O22 1.0 0.011647999999999999 0.874454 0.269531 1.0000\n O O23 1.0 0.6264809999999995 0.8924019999999996 0.7248029999999996 1.0000\n O O24 1.0 0.360772 0.983022 0.576579 1.0000\n B B1 1.0 0.571850618 0.4858422519999999 0.5048142029999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "02ac8098-bde2-441e-b392-b5e6adc0a153", "mp_id": "mp-2218579", "action_prompt": "Insert a Mc atom in the line between atoms at indices 3 and 11, and the inserted atom must be 1.16 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2MgCu4O6\n_chemical_formula_sum \"Na2 Mg1 Cu4 O6\"\n_cell_length_a 4.27997979\n_cell_length_b 9.66600533\n_cell_length_c 3.85086784\n_cell_angle_alpha 90.0\n_cell_angle_beta 80.78352214\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.37599998999999995 0.25 0.46788281000000015 1.0000\n Na Na2 1.0 0.6703749 0.75 0.62847308 1.0000\n Mg Mg1 1.0 0.99254136 0.25 0.06856701 1.0000\n Cu Cu1 1.0 0.20945723 0.58755092 0.16085053 1.0000\n Cu Cu2 1.0 0.20945723 0.91244908 0.16085053 1.0000\n Cu Cu3 1.0 0.7417077400000003 0.060844550000000004 0.79400275 1.0000\n Cu Cu4 1.0 0.7417077400000003 0.43915545000000006 0.79400275 1.0000\n O O1 1.0 0.25441797 0.08519133 0.9253868000000003 1.0000\n O O2 1.0 0.18980679999999994 0.75 0.40442256000000015 1.0000\n O O3 1.0 0.25441797 0.41480767 0.9253868000000003 1.0000\n O O4 1.0 0.8424859000000001 0.25 0.58143259 1.0000\n O O5 1.0 0.71416958 0.57889204 0.12770438 1.0000\n O O6 1.0 0.71416958 0.9211079600000001 0.12770438 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2MgCu4O6Mc\n_chemical_formula_sum \"Na2 Mg1 Cu4 O6 Mc1\"\n_cell_length_a 4.27997979\n_cell_length_b 9.66600533\n_cell_length_c 3.85086784\n_cell_angle_alpha 90.0\n_cell_angle_beta 80.78352214\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.37599998999999995 0.25 0.46788281000000015 1.0000\n Na Na2 1.0 0.6703749 0.75 0.62847308 1.0000\n Mg Mg1 1.0 0.99254136 0.25 0.06856701 1.0000\n Cu Cu1 1.0 0.20945723 0.58755092 0.16085053 1.0000\n Cu Cu2 1.0 0.20945723 0.91244908 0.16085053 1.0000\n Cu Cu3 1.0 0.7417077400000003 0.060844550000000004 0.79400275 1.0000\n Cu Cu4 1.0 0.7417077400000003 0.43915545000000006 0.79400275 1.0000\n O O1 1.0 0.25441797 0.08519133 0.9253868000000003 1.0000\n O O2 1.0 0.18980679999999994 0.75 0.40442256000000015 1.0000\n O O3 1.0 0.25441797 0.41480767 0.9253868000000003 1.0000\n O O4 1.0 0.8424859000000001 0.25 0.58143259 1.0000\n O O5 1.0 0.71416958 0.57889204 0.12770438 1.0000\n O O6 1.0 0.71416958 0.9211079600000001 0.12770438 1.0000\n Mc Mc1 1.0 0.48149718665 0.58288378368 0.14298475515 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2736c5cc-7017-4b20-bfce-aec4468be935", "mp_id": "mp-1218673", "action_prompt": "Insert a Th atom in the line between atoms at indices 20 and 40, and the inserted atom must be 4.13 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4Zn51\n_chemical_formula_sum \"Sr4 Zn51\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4Zn51Th\n_chemical_formula_sum \"Sr4 Zn51 Th1\"\n_cell_length_a 14.96096755\n_cell_length_b 14.960967550000001\n_cell_length_c 14.960967560000002\n_cell_angle_alpha 33.90467868000001\n_cell_angle_beta 33.90467868000001\n_cell_angle_gamma 33.904680260000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.8750020000000001 0.8750019999999998 0.875002 1.0000\n Sr Sr2 1.0 0.37559600000000004 0.37559599999999993 0.37559599999999993 1.0000\n Sr Sr3 1.0 0.124998 0.12499800000000001 0.124998 1.0000\n Sr Sr4 1.0 0.624404 0.624404 0.624404 1.0000\n Zn Zn1 1.0 0.718139 0.479766 0.08193399999999997 1.0000\n Zn Zn2 1.0 0.2190180000000002 0.9790409999999999 0.5807169999999999 1.0000\n Zn Zn3 1.0 0.40089100000000005 0.158826 0.039198 1.0000\n Zn Zn4 1.0 0.9005990000000001 0.6597499999999998 0.539758 1.0000\n Zn Zn5 1.0 0.2818610000000001 0.520234 0.918066 1.0000\n Zn Zn6 1.0 0.780982 0.020959000000000064 0.41928299999999985 1.0000\n Zn Zn7 1.0 0.5991090000000001 0.8411740000000003 0.9608019999999997 1.0000\n Zn Zn8 1.0 0.09940099999999998 0.34025 0.460242 1.0000\n Zn Zn9 1.0 0.822189 0.237427 0.469022 1.0000\n Zn Zn10 1.0 0.3318690000000002 0.7297750000000002 0.9676229999999997 1.0000\n Zn Zn11 1.0 0.29519499999999993 0.413797 0.6450319999999999 1.0000\n Zn Zn12 1.0 0.7896279999999998 0.9076080000000001 0.151347 1.0000\n Zn Zn13 1.0 0.704805 0.586203 0.354968 1.0000\n Zn Zn14 1.0 0.2103720000000001 0.09239200000000002 0.848653 1.0000\n Zn Zn15 1.0 0.17781100000000016 0.762573 0.530978 1.0000\n Zn Zn16 1.0 0.668131 0.270225 0.032377 1.0000\n Zn Zn17 1.0 0.15882600000000013 0.03919800000000007 0.40089099999999983 1.0000\n Zn Zn18 1.0 0.6597499999999998 0.5397580000000001 0.9005989999999999 1.0000\n Zn Zn19 1.0 0.479766 0.08193400000000002 0.718139 1.0000\n Zn Zn20 1.0 0.9790410000000002 0.580717 0.21901799999999996 1.0000\n Zn Zn21 1.0 0.8411740000000001 0.9608019999999999 0.599109 1.0000\n Zn Zn22 1.0 0.34025 0.460242 0.099401 1.0000\n Zn Zn23 1.0 0.5202340000000001 0.918066 0.281861 1.0000\n Zn Zn24 1.0 0.020958999999999926 0.419283 0.780982 1.0000\n Zn Zn25 1.0 0.4137970000000002 0.645032 0.295195 1.0000\n Zn Zn26 1.0 0.9076080000000002 0.15134700000000015 0.7896279999999997 1.0000\n Zn Zn27 1.0 0.23742699999999997 0.469022 0.822189 1.0000\n Zn Zn28 1.0 0.7297749999999996 0.9676230000000002 0.331869 1.0000\n Zn Zn29 1.0 0.7625730000000001 0.530978 0.177811 1.0000\n Zn Zn30 1.0 0.27022499999999994 0.03237700000000009 0.6681309999999999 1.0000\n Zn Zn31 1.0 0.586203 0.354968 0.704805 1.0000\n Zn Zn32 1.0 0.09239200000000003 0.848653 0.210372 1.0000\n Zn Zn33 1.0 0.918066 0.281861 0.520234 1.0000\n Zn Zn34 1.0 0.41928299999999985 0.780982 0.020958999999999988 1.0000\n Zn Zn35 1.0 0.9608020000000004 0.5991090000000001 0.8411739999999996 1.0000\n Zn Zn36 1.0 0.46024199999999993 0.09940100000000002 0.34024999999999994 1.0000\n Zn Zn37 1.0 0.08193399999999997 0.718139 0.479766 1.0000\n Zn Zn38 1.0 0.5807170000000001 0.21901800000000007 0.9790409999999997 1.0000\n Zn Zn39 1.0 0.03919800000000002 0.400891 0.158826 1.0000\n Zn Zn40 1.0 0.5397580000000002 0.900599 0.65975 1.0000\n Zn Zn41 1.0 0.354968 0.704805 0.586203 1.0000\n Zn Zn42 1.0 0.848653 0.210372 0.09239199999999996 1.0000\n Zn Zn43 1.0 0.530978 0.17781099999999994 0.762573 1.0000\n Zn Zn44 1.0 0.032376999999999885 0.668131 0.270225 1.0000\n Zn Zn45 1.0 0.4690219999999999 0.822189 0.23742699999999992 1.0000\n Zn Zn46 1.0 0.9676230000000001 0.3318690000000001 0.7297749999999996 1.0000\n Zn Zn47 1.0 0.6450320000000003 0.29519499999999993 0.413797 1.0000\n Zn Zn48 1.0 0.15134699999999993 0.7896280000000001 0.907608 1.0000\n Zn Zn49 1.0 0.0 0.0 0.0 1.0000\n Zn Zn50 1.0 0.7500709999999999 0.7500710000000002 0.7500709999999997 1.0000\n Zn Zn51 1.0 0.24992900000000004 0.24992899999999998 0.24992899999999998 1.0000\n Th Th1 1.0 0.12768474000000005 0.314169105 0.4328353749999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7663c17d-2b58-4875-b938-99367e76b37e", "mp_id": "mp-557900", "action_prompt": "Insert a N atom in the line between atoms at indices 18 and 5, and the inserted atom must be 0.61 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4C4S4Cl8F36N\n_chemical_formula_sum \"Sb4 C4 S4 Cl8 F36 N1\"\n_cell_length_a 9.807782\n_cell_length_b 8.027716\n_cell_length_c 12.749867329999999\n_cell_angle_alpha 79.61769552\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.250706 0.19697799999999982 0.93346 1.0000\n Sb Sb2 1.0 0.249294 0.19697799999999982 0.43346 1.0000\n Sb Sb3 1.0 0.749294 0.803022 0.06654 1.0000\n Sb Sb4 1.0 0.750706 0.8030219999999999 0.5665400000000002 1.0000\n C C1 1.0 0.174074 0.619814 0.626995 1.0000\n C C2 1.0 0.325926 0.619814 0.126995 1.0000\n C C3 1.0 0.674074 0.38018599999999975 0.8730050000000003 1.0000\n C C4 1.0 0.825926 0.38018599999999975 0.373005 1.0000\n S S1 1.0 0.8227870000000002 0.17525299999999996 0.29994300000000007 1.0000\n S S2 1.0 0.177213 0.8247469999999999 0.700057 1.0000\n S S3 1.0 0.677213 0.175253 0.799943 1.0000\n S S4 1.0 0.322787 0.8247469999999997 0.2000570000000001 1.0000\n Cl Cl1 1.0 0.07017 0.7376139999999999 0.8302260000000001 1.0000\n Cl Cl2 1.0 0.130708 0.814945 0.24770000000000003 1.0000\n Cl Cl3 1.0 0.92983 0.262386 0.169774 1.0000\n Cl Cl4 1.0 0.869292 0.185055 0.7523 1.0000\n Cl Cl5 1.0 0.57017 0.2623859999999999 0.6697740000000002 1.0000\n Cl Cl6 1.0 0.630708 0.185055 0.2523 1.0000\n Cl Cl7 1.0 0.42983 0.737614 0.330226 1.0000\n Cl Cl8 1.0 0.369292 0.8149449999999999 0.7477 1.0000\n F F1 1.0 0.294901 0.9725179999999999 0.508622 1.0000\n F F2 1.0 0.671296 0.860065 0.693451 1.0000\n F F3 1.0 0.698882 0.43288699999999997 0.381139 1.0000\n F F4 1.0 0.828704 0.860065 0.19345100000000004 1.0000\n F F5 1.0 0.578361 0.7166129999999999 0.5292130000000002 1.0000\n F F6 1.0 0.169685 0.244002 0.561903 1.0000\n F F7 1.0 0.20509900000000003 0.9725179999999997 0.008622 1.0000\n F F8 1.0 0.669685 0.755998 0.938097 1.0000\n F F9 1.0 0.903037 0.4981879999999997 0.3159950000000001 1.0000\n F F10 1.0 0.699503 0.582417 0.141323 1.0000\n F F11 1.0 0.830315 0.755998 0.43809700000000007 1.0000\n F F12 1.0 0.801118 0.43288699999999997 0.881139 1.0000\n F F13 1.0 0.096963 0.501812 0.684005 1.0000\n F F14 1.0 0.330315 0.244002 0.061903 1.0000\n F F15 1.0 0.379657 0.6753319999999997 0.031397 1.0000\n F F16 1.0 0.078361 0.283387 0.970787 1.0000\n F F17 1.0 0.171296 0.139935 0.806549 1.0000\n F F18 1.0 0.596963 0.49818799999999996 0.815995 1.0000\n F F19 1.0 0.800497 0.5824169999999999 0.6413230000000001 1.0000\n F F20 1.0 0.705099 0.02748199999999996 0.49137800000000015 1.0000\n F F21 1.0 0.301118 0.567113 0.6188610000000001 1.0000\n F F22 1.0 0.923471 0.888662 0.607149 1.0000\n F F23 1.0 0.620343 0.324668 0.968603 1.0000\n F F24 1.0 0.120343 0.6753319999999994 0.531397 1.0000\n F F25 1.0 0.921639 0.716613 0.029213000000000006 1.0000\n F F26 1.0 0.42347100000000004 0.11133799999999987 0.8928510000000002 1.0000\n F F27 1.0 0.576529 0.888662 0.107149 1.0000\n F F28 1.0 0.8796570000000001 0.32466799999999985 0.4686030000000001 1.0000\n F F29 1.0 0.403037 0.501812 0.184005 1.0000\n F F30 1.0 0.328704 0.139935 0.306549 1.0000\n F F31 1.0 0.076529 0.11133799999999999 0.392851 1.0000\n F F32 1.0 0.300497 0.41758299999999987 0.8586770000000004 1.0000\n F F33 1.0 0.794901 0.02748199999999999 0.991378 1.0000\n F F34 1.0 0.199503 0.4175829999999999 0.35867700000000013 1.0000\n F F35 1.0 0.421639 0.28338699999999994 0.470787 1.0000\n F F36 1.0 0.198882 0.567113 0.11886100000000004 1.0000\n N N1 1.0 0.409257008 0.7142896 0.289986262 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bf5c12f3-1355-4e93-9233-8553cea6c785", "mp_id": "mp-510041", "action_prompt": "Insert a Y atom in the line between atoms at indices 1 and 3, and the inserted atom must be 0.61 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Hf8Ni8Sn4\n_chemical_formula_sum \"Hf8 Ni8 Sn4\"\n_cell_length_a 7.068831\n_cell_length_b 7.068831\n_cell_length_c 6.786952\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.18086500000000003 0.18086500000000003 0.0 1.0000\n Hf Hf2 1.0 0.6808650000000002 0.31913500000000017 0.4999999999999998 1.0000\n Hf Hf3 1.0 0.31913500000000017 0.6808650000000002 0.4999999999999998 1.0000\n Hf Hf4 1.0 0.8191350000000003 0.8191350000000003 0.0 1.0000\n Hf Hf5 1.0 0.6523230000000001 0.3476770000000002 0.0 1.0000\n Hf Hf6 1.0 0.8476770000000003 0.8476770000000003 0.4999999999999998 1.0000\n Hf Hf7 1.0 0.152323 0.152323 0.4999999999999998 1.0000\n Hf Hf8 1.0 0.3476770000000002 0.6523230000000001 0.0 1.0000\n Ni Ni1 1.0 0.373738 0.373738 0.28440099999999996 1.0000\n Ni Ni2 1.0 0.873738 0.126262 0.784401 1.0000\n Ni Ni3 1.0 0.126262 0.873738 0.784401 1.0000\n Ni Ni4 1.0 0.626262 0.626262 0.28440099999999996 1.0000\n Ni Ni5 1.0 0.126262 0.873738 0.215599 1.0000\n Ni Ni6 1.0 0.873738 0.126262 0.215599 1.0000\n Ni Ni7 1.0 0.373738 0.373738 0.715599 1.0000\n Ni Ni8 1.0 0.626262 0.626262 0.715599 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.24999999999999992 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Sn Sn4 1.0 0.0 0.49999999999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Hf8Ni8Sn4Y\n_chemical_formula_sum \"Hf8 Ni8 Sn4 Y1\"\n_cell_length_a 7.068831\n_cell_length_b 7.068831\n_cell_length_c 6.786952\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0 0.18086500000000003 0.18086500000000003 0.0 1.0000\n Hf Hf2 1.0 0.6808650000000002 0.31913500000000017 0.4999999999999998 1.0000\n Hf Hf3 1.0 0.31913500000000017 0.6808650000000002 0.4999999999999998 1.0000\n Hf Hf4 1.0 0.8191350000000003 0.8191350000000003 0.0 1.0000\n Hf Hf5 1.0 0.6523230000000001 0.3476770000000002 0.0 1.0000\n Hf Hf6 1.0 0.8476770000000003 0.8476770000000003 0.4999999999999998 1.0000\n Hf Hf7 1.0 0.152323 0.152323 0.4999999999999998 1.0000\n Hf Hf8 1.0 0.3476770000000002 0.6523230000000001 0.0 1.0000\n Ni Ni1 1.0 0.373738 0.373738 0.28440099999999996 1.0000\n Ni Ni2 1.0 0.873738 0.126262 0.784401 1.0000\n Ni Ni3 1.0 0.126262 0.873738 0.784401 1.0000\n Ni Ni4 1.0 0.626262 0.626262 0.28440099999999996 1.0000\n Ni Ni5 1.0 0.126262 0.873738 0.215599 1.0000\n Ni Ni6 1.0 0.873738 0.126262 0.215599 1.0000\n Ni Ni7 1.0 0.373738 0.373738 0.715599 1.0000\n Ni Ni8 1.0 0.626262 0.626262 0.715599 1.0000\n Sn Sn1 1.0 0.49999999999999994 0.0 0.24999999999999992 1.0000\n Sn Sn2 1.0 0.49999999999999994 0.0 0.75 1.0000\n Sn Sn3 1.0 0.0 0.49999999999999994 0.24999999999999992 1.0000\n Sn Sn4 1.0 0.0 0.49999999999999994 0.75 1.0000\n Y Y1 1.0 0.6977339400000002 0.38013500000000017 0.4389999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8387d952-4bff-4550-a1b4-ef2eafb35c29", "mp_id": "mp-1043418", "action_prompt": "Insert a Ds atom in the line between atoms at indices 14 and 8, and the inserted atom must be 5.14 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co8O12\n_chemical_formula_sum \"Co8 O12\"\n_cell_length_a 5.15061024\n_cell_length_b 5.150610239999999\n_cell_length_c 15.216366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.9219317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.638036 0.361964 0.047559 1.0000\n Co Co2 1.0 0.361964 0.638036 0.952441 1.0000\n Co Co3 1.0 0.638036 0.361964 0.4524409999999998 1.0000\n Co Co4 1.0 0.361964 0.638036 0.5475589999999998 1.0000\n Co Co5 1.0 0.09171599999999984 0.9082839999999998 0.6400459999999997 1.0000\n Co Co6 1.0 0.908284 0.09171599999999998 0.35995399999999983 1.0000\n Co Co7 1.0 0.908284 0.09171599999999998 0.140046 1.0000\n Co Co8 1.0 0.09171599999999984 0.9082839999999998 0.859954 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.464433 0.535567 0.8528189999999997 1.0000\n O O4 1.0 0.535567 0.4644329999999999 0.147181 1.0000\n O O5 1.0 0.535567 0.4644329999999999 0.3528189999999998 1.0000\n O O6 1.0 0.464433 0.535567 0.647181 1.0000\n O O7 1.0 0.719543 0.280457 0.926775 1.0000\n O O8 1.0 0.28045699999999996 0.7195429999999999 0.07322499999999996 1.0000\n O O9 1.0 0.28045699999999996 0.7195429999999999 0.426775 1.0000\n O O10 1.0 0.719543 0.280457 0.5732249999999997 1.0000\n O O11 1.0 0.1600029999999998 0.8399969999999998 0.7499999999999997 1.0000\n O O12 1.0 0.8399969999999999 0.160003 0.24999999999999992 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co8O12Ds\n_chemical_formula_sum \"Co8 O12 Ds1\"\n_cell_length_a 5.15061024\n_cell_length_b 5.150610239999999\n_cell_length_c 15.216366\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 145.9219317\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 0.638036 0.361964 0.047559 1.0000\n Co Co2 1.0 0.361964 0.638036 0.952441 1.0000\n Co Co3 1.0 0.638036 0.361964 0.4524409999999998 1.0000\n Co Co4 1.0 0.361964 0.638036 0.5475589999999998 1.0000\n Co Co5 1.0 0.09171599999999984 0.9082839999999998 0.6400459999999997 1.0000\n Co Co6 1.0 0.908284 0.09171599999999998 0.35995399999999983 1.0000\n Co Co7 1.0 0.908284 0.09171599999999998 0.140046 1.0000\n Co Co8 1.0 0.09171599999999984 0.9082839999999998 0.859954 1.0000\n O O1 1.0 0.0 0.0 0.4999999999999998 1.0000\n O O2 1.0 0.0 0.0 0.0 1.0000\n O O3 1.0 0.464433 0.535567 0.8528189999999997 1.0000\n O O4 1.0 0.535567 0.4644329999999999 0.147181 1.0000\n O O5 1.0 0.535567 0.4644329999999999 0.3528189999999998 1.0000\n O O6 1.0 0.464433 0.535567 0.647181 1.0000\n O O7 1.0 0.719543 0.280457 0.926775 1.0000\n O O8 1.0 0.28045699999999996 0.7195429999999999 0.07322499999999996 1.0000\n O O9 1.0 0.28045699999999996 0.7195429999999999 0.426775 1.0000\n O O10 1.0 0.719543 0.280457 0.5732249999999997 1.0000\n O O11 1.0 0.1600029999999998 0.8399969999999998 0.7499999999999997 1.0000\n O O12 1.0 0.8399969999999999 0.160003 0.24999999999999992 1.0000\n Ds Ds1 1.0 0.19211798100000005 0.07488201900000002 0.6139489249999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "508c21b8-70ca-491f-92c8-6e1825fd7fa3", "mp_id": "mp-2217675", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 1, and the inserted atom must be 2.71 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6\"\n_cell_length_a 4.99243128\n_cell_length_b 5.73153045\n_cell_length_c 5.54050531\n_cell_angle_alpha 69.57045259\n_cell_angle_beta 115.15394843\n_cell_angle_gamma 112.72876431000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35949119 0.22930362 0.33208084 1.0000\n Mn Mn1 1.0 0.7327848900000002 0.45638021 0.9151534700000001 1.0000\n Mn Mn2 1.0 0.51806165 0.88156138 0.05173212 1.0000\n Al Al1 1.0 0.9403981600000001 0.10207227999999999 0.61880844 1.0000\n Al Al2 1.0 0.0647448199999999 0.6591813799999998 0.47773096 1.0000\n O O1 1.0 0.021993690000000052 0.78904636 0.71847334 1.0000\n O O2 1.0 0.65729002 0.12782186 0.71408884 1.0000\n O O3 1.0 0.24312084999999994 0.39824054999999997 0.70145001 1.0000\n O O4 1.0 0.67865731 0.5557684099999999 0.24201619000000002 1.0000\n O O5 1.0 0.28234644999999997 0.88406403 0.27478977 1.0000\n O O6 1.0 0.9136099500000001 0.18044793 0.26617703 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Al2O6La\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6 La1\"\n_cell_length_a 4.99243128\n_cell_length_b 5.73153045\n_cell_length_c 5.54050531\n_cell_angle_alpha 69.57045259\n_cell_angle_beta 115.15394843\n_cell_angle_gamma 112.72876431000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.35949119 0.22930362 0.33208084 1.0000\n Mn Mn1 1.0 0.7327848900000002 0.45638021 0.9151534700000001 1.0000\n Mn Mn2 1.0 0.51806165 0.88156138 0.05173212 1.0000\n Al Al1 1.0 0.9403981600000001 0.10207227999999999 0.61880844 1.0000\n Al Al2 1.0 0.0647448199999999 0.6591813799999998 0.47773096 1.0000\n O O1 1.0 0.021993690000000052 0.78904636 0.71847334 1.0000\n O O2 1.0 0.65729002 0.12782186 0.71408884 1.0000\n O O3 1.0 0.24312084999999994 0.39824054999999997 0.70145001 1.0000\n O O4 1.0 0.67865731 0.5557684099999999 0.24201619000000002 1.0000\n O O5 1.0 0.28234644999999997 0.88406403 0.27478977 1.0000\n O O6 1.0 0.9136099500000001 0.18044793 0.26617703 1.0000\n La La1 1.0 0.6573795626000002 0.41051073882 0.7973727987400001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1ed6ae8f-8c29-4a11-a60f-61042c017b07", "mp_id": "mp-1190964", "action_prompt": "Insert a Rn atom in the line between atoms at indices 18 and 4, and the inserted atom must be 1.76 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te5Pd20\n_chemical_formula_sum \"Te5 Pd20\"\n_cell_length_a 8.84438838\n_cell_length_b 8.84438838\n_cell_length_c 8.84438838\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.75 0.75 0.75 1.0000\n Te Te2 1.0 0.883875 0.372042 0.37204200000000004 1.0000\n Te Te3 1.0 0.37204199999999976 0.883875 0.37204200000000004 1.0000\n Te Te4 1.0 0.37204200000000004 0.37204200000000004 0.883875 1.0000\n Te Te5 1.0 0.37204199999999993 0.372042 0.37204200000000004 1.0000\n Pd Pd1 1.0 0.09791600000000006 0.634028 0.634028 1.0000\n Pd Pd2 1.0 0.6340280000000001 0.09791600000000003 0.634028 1.0000\n Pd Pd3 1.0 0.6340280000000001 0.634028 0.097916 1.0000\n Pd Pd4 1.0 0.6340280000000001 0.634028 0.634028 1.0000\n Pd Pd5 1.0 0.759834 0.080055 0.080055 1.0000\n Pd Pd6 1.0 0.08005500000000008 0.7598339999999998 0.080055 1.0000\n Pd Pd7 1.0 0.08005499999999989 0.08005499999999992 0.7598340000000002 1.0000\n Pd Pd8 1.0 0.080055 0.080055 0.080055 1.0000\n Pd Pd9 1.0 0.26224100000000006 0.737759 0.737759 1.0000\n Pd Pd10 1.0 0.26224099999999995 0.737759 0.262241 1.0000\n Pd Pd11 1.0 0.262241 0.262241 0.737759 1.0000\n Pd Pd12 1.0 0.737759 0.262241 0.262241 1.0000\n Pd Pd13 1.0 0.737759 0.262241 0.737759 1.0000\n Pd Pd14 1.0 0.737759 0.737759 0.262241 1.0000\n Pd Pd15 1.0 0.490006 0.009994 0.009994 1.0000\n Pd Pd16 1.0 0.4900059999999999 0.009994000000000017 0.490006 1.0000\n Pd Pd17 1.0 0.490006 0.490006 0.009994 1.0000\n Pd Pd18 1.0 0.009994000000000038 0.49000599999999994 0.490006 1.0000\n Pd Pd19 1.0 0.009993999999999987 0.490006 0.009994 1.0000\n Pd Pd20 1.0 0.009993999999999972 0.009994000000000017 0.490006 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te5Pd20Rn\n_chemical_formula_sum \"Te5 Pd20 Rn1\"\n_cell_length_a 8.84438838\n_cell_length_b 8.84438838\n_cell_length_c 8.84438838\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.75 0.75 0.75 1.0000\n Te Te2 1.0 0.883875 0.372042 0.37204200000000004 1.0000\n Te Te3 1.0 0.37204199999999976 0.883875 0.37204200000000004 1.0000\n Te Te4 1.0 0.37204200000000004 0.37204200000000004 0.883875 1.0000\n Te Te5 1.0 0.37204199999999993 0.372042 0.37204200000000004 1.0000\n Pd Pd1 1.0 0.09791600000000006 0.634028 0.634028 1.0000\n Pd Pd2 1.0 0.6340280000000001 0.09791600000000003 0.634028 1.0000\n Pd Pd3 1.0 0.6340280000000001 0.634028 0.097916 1.0000\n Pd Pd4 1.0 0.6340280000000001 0.634028 0.634028 1.0000\n Pd Pd5 1.0 0.759834 0.080055 0.080055 1.0000\n Pd Pd6 1.0 0.08005500000000008 0.7598339999999998 0.080055 1.0000\n Pd Pd7 1.0 0.08005499999999989 0.08005499999999992 0.7598340000000002 1.0000\n Pd Pd8 1.0 0.080055 0.080055 0.080055 1.0000\n Pd Pd9 1.0 0.26224100000000006 0.737759 0.737759 1.0000\n Pd Pd10 1.0 0.26224099999999995 0.737759 0.262241 1.0000\n Pd Pd11 1.0 0.262241 0.262241 0.737759 1.0000\n Pd Pd12 1.0 0.737759 0.262241 0.262241 1.0000\n Pd Pd13 1.0 0.737759 0.262241 0.737759 1.0000\n Pd Pd14 1.0 0.737759 0.737759 0.262241 1.0000\n Pd Pd15 1.0 0.490006 0.009994 0.009994 1.0000\n Pd Pd16 1.0 0.4900059999999999 0.009994000000000017 0.490006 1.0000\n Pd Pd17 1.0 0.490006 0.490006 0.009994 1.0000\n Pd Pd18 1.0 0.009994000000000038 0.49000599999999994 0.490006 1.0000\n Pd Pd19 1.0 0.009993999999999987 0.490006 0.009994 1.0000\n Pd Pd20 1.0 0.009993999999999972 0.009994000000000017 0.490006 1.0000\n Rn Rn1 1.0 0.611586635 0.611586635 0.300122345 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "069b5b59-57c2-4943-a695-a745e66de191", "mp_id": "mp-754936", "action_prompt": "Insert a Rf atom in the line between atoms at indices 0 and 8, and the inserted atom must be 3.80 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Dy2Al2O6\n_chemical_formula_sum \"Dy2 Al2 O6\"\n_cell_length_a 5.23705629\n_cell_length_b 5.23705629\n_cell_length_c 5.23705661\n_cell_angle_alpha 60.91956114\n_cell_angle_beta 60.91956114\n_cell_angle_gamma 60.91956644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy2 1.0 0.7499999999999997 0.7500000000000003 0.7500000000000003 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.3256009999999999 0.17439899999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7499999999999999 0.325601 0.174399 1.0000\n O O3 1.0 0.825601 0.24999999999999997 0.674399 1.0000\n O O4 1.0 0.1743989999999998 0.7500000000000003 0.32560100000000014 1.0000\n O O5 1.0 0.25000000000000006 0.674399 0.825601 1.0000\n O O6 1.0 0.6743989999999999 0.825601 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Dy2Al2O6Rf\n_chemical_formula_sum \"Dy2 Al2 O6 Rf1\"\n_cell_length_a 5.23705629\n_cell_length_b 5.23705629\n_cell_length_c 5.23705661\n_cell_angle_alpha 60.91956114\n_cell_angle_beta 60.91956114\n_cell_angle_gamma 60.91956644\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0 0.25 0.25 0.25 1.0000\n Dy Dy2 1.0 0.7499999999999997 0.7500000000000003 0.7500000000000003 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.3256009999999999 0.17439899999999994 0.7500000000000003 1.0000\n O O2 1.0 0.7499999999999999 0.325601 0.174399 1.0000\n O O3 1.0 0.825601 0.24999999999999997 0.674399 1.0000\n O O4 1.0 0.1743989999999998 0.7500000000000003 0.32560100000000014 1.0000\n O O5 1.0 0.25000000000000006 0.674399 0.825601 1.0000\n O O6 1.0 0.6743989999999999 0.825601 0.25 1.0000\n Rf Rf1 1.0 0.25000000000000006 0.605646362 0.7323536380000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8d123e94-80f2-442d-ac66-ff57921fffdf", "mp_id": "mp-531064", "action_prompt": "Insert a Mg atom in the line between atoms at indices 3 and 86, and the inserted atom must be 2.77 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Mo24Br56\n_chemical_formula_sum \"K8 Mo24 Br56\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Mo24Br56Mg\n_chemical_formula_sum \"K8 Mo24 Br56 Mg1\"\n_cell_length_a 14.128482\n_cell_length_b 14.352916\n_cell_length_c 14.393337\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.49999999999999994 0.0 0.0 1.0000\n K K2 1.0 0.0 0.49999999999999994 0.0 1.0000\n K K3 1.0 0.75 0.25 0.25 1.0000\n K K4 1.0 0.25 0.75 0.25 1.0000\n K K5 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n K K6 1.0 0.0 0.0 0.49999999999999994 1.0000\n K K7 1.0 0.75 0.25 0.75 1.0000\n K K8 1.0 0.25 0.75 0.75 1.0000\n Mo Mo1 1.0 0.62259 0.540832 0.029963 1.0000\n Mo Mo2 1.0 0.87741 0.959168 0.029963 1.0000\n Mo Mo3 1.0 0.53058 0.37951 0.04123000000000002 1.0000\n Mo Mo4 1.0 0.9694199999999996 0.12049 0.04123000000000002 1.0000\n Mo Mo5 1.0 0.45862499999999995 0.531542 0.119951 1.0000\n Mo Mo6 1.0 0.041375 0.968458 0.119951 1.0000\n Mo Mo7 1.0 0.45862499999999995 0.968458 0.380049 1.0000\n Mo Mo8 1.0 0.041375 0.531542 0.380049 1.0000\n Mo Mo9 1.0 0.53058 0.12049 0.45877 1.0000\n Mo Mo10 1.0 0.9694199999999996 0.37951 0.45877 1.0000\n Mo Mo11 1.0 0.87741 0.540832 0.47003700000000015 1.0000\n Mo Mo12 1.0 0.62259 0.959168 0.47003700000000015 1.0000\n Mo Mo13 1.0 0.37741 0.04083200000000001 0.529963 1.0000\n Mo Mo14 1.0 0.12258999999999998 0.459168 0.529963 1.0000\n Mo Mo15 1.0 0.03058 0.62049 0.54123 1.0000\n Mo Mo16 1.0 0.4694199999999999 0.87951 0.54123 1.0000\n Mo Mo17 1.0 0.958625 0.468458 0.619951 1.0000\n Mo Mo18 1.0 0.541375 0.031542 0.619951 1.0000\n Mo Mo19 1.0 0.958625 0.031542 0.8800490000000003 1.0000\n Mo Mo20 1.0 0.541375 0.468458 0.8800490000000003 1.0000\n Mo Mo21 1.0 0.4694199999999999 0.62049 0.9587700000000002 1.0000\n Mo Mo22 1.0 0.03058 0.87951 0.9587700000000002 1.0000\n Mo Mo23 1.0 0.12258999999999998 0.04083200000000001 0.9700370000000004 1.0000\n Mo Mo24 1.0 0.37741 0.459168 0.9700370000000004 1.0000\n Br Br1 1.0 0.192582 0.88967 0.047535 1.0000\n Br Br2 1.0 0.307418 0.6103300000000002 0.047535 1.0000\n Br Br3 1.0 0.793585 0.594354 0.07297600000000001 1.0000\n Br Br4 1.0 0.7064149999999999 0.9056460000000001 0.07297600000000001 1.0000\n Br Br5 1.0 0.57693 0.209049 0.09685 1.0000\n Br Br6 1.0 0.9230699999999998 0.290951 0.09685 1.0000\n Br Br7 1.0 0.550499 0.6899720000000001 0.107448 1.0000\n Br Br8 1.0 0.949501 0.810028 0.107448 1.0000\n Br Br9 1.0 0.368618 0.37133 0.130139 1.0000\n Br Br10 1.0 0.131382 0.12867 0.130139 1.0000\n Br Br11 1.0 0.889643 0.046726 0.19008 1.0000\n Br Br12 1.0 0.6103569999999998 0.453274 0.19008 1.0000\n Br Br13 1.0 0.097329 0.577109 0.210006 1.0000\n Br Br14 1.0 0.402671 0.922891 0.210006 1.0000\n Br Br15 1.0 0.402671 0.577109 0.289994 1.0000\n Br Br16 1.0 0.097329 0.922891 0.289994 1.0000\n Br Br17 1.0 0.6103569999999998 0.046726 0.30992 1.0000\n Br Br18 1.0 0.889643 0.453274 0.30992 1.0000\n Br Br19 1.0 0.368618 0.12867 0.36986100000000005 1.0000\n Br Br20 1.0 0.131382 0.37133 0.36986100000000005 1.0000\n Br Br21 1.0 0.949501 0.6899720000000001 0.3925520000000002 1.0000\n Br Br22 1.0 0.550499 0.810028 0.3925520000000002 1.0000\n Br Br23 1.0 0.9230699999999998 0.209049 0.40315 1.0000\n Br Br24 1.0 0.57693 0.290951 0.40315 1.0000\n Br Br25 1.0 0.7064149999999999 0.594354 0.427024 1.0000\n Br Br26 1.0 0.793585 0.9056460000000001 0.427024 1.0000\n Br Br27 1.0 0.307418 0.88967 0.4524650000000002 1.0000\n Br Br28 1.0 0.192582 0.6103300000000002 0.4524650000000002 1.0000\n Br Br29 1.0 0.807418 0.38967 0.547535 1.0000\n Br Br30 1.0 0.692582 0.11033 0.547535 1.0000\n Br Br31 1.0 0.206415 0.094354 0.572976 1.0000\n Br Br32 1.0 0.293585 0.405646 0.572976 1.0000\n Br Br33 1.0 0.42307 0.7090490000000002 0.59685 1.0000\n Br Br34 1.0 0.07693 0.790951 0.59685 1.0000\n Br Br35 1.0 0.449501 0.189972 0.6074480000000002 1.0000\n Br Br36 1.0 0.050499 0.310028 0.6074480000000002 1.0000\n Br Br37 1.0 0.8686179999999999 0.62867 0.6301390000000003 1.0000\n Br Br38 1.0 0.631382 0.8713300000000003 0.6301390000000003 1.0000\n Br Br39 1.0 0.110357 0.546726 0.69008 1.0000\n Br Br40 1.0 0.3896429999999999 0.953274 0.69008 1.0000\n Br Br41 1.0 0.9026709999999998 0.077109 0.710006 1.0000\n Br Br42 1.0 0.597329 0.422891 0.710006 1.0000\n Br Br43 1.0 0.597329 0.077109 0.7899940000000001 1.0000\n Br Br44 1.0 0.9026709999999998 0.422891 0.7899940000000001 1.0000\n Br Br45 1.0 0.3896429999999999 0.546726 0.8099200000000002 1.0000\n Br Br46 1.0 0.110357 0.953274 0.8099200000000002 1.0000\n Br Br47 1.0 0.8686179999999999 0.8713300000000003 0.8698610000000003 1.0000\n Br Br48 1.0 0.631382 0.62867 0.8698610000000003 1.0000\n Br Br49 1.0 0.050499 0.189972 0.892552 1.0000\n Br Br50 1.0 0.449501 0.310028 0.892552 1.0000\n Br Br51 1.0 0.07693 0.7090490000000002 0.90315 1.0000\n Br Br52 1.0 0.42307 0.790951 0.90315 1.0000\n Br Br53 1.0 0.293585 0.094354 0.927024 1.0000\n Br Br54 1.0 0.206415 0.405646 0.927024 1.0000\n Br Br55 1.0 0.692582 0.38967 0.952465 1.0000\n Br Br56 1.0 0.807418 0.11033 0.952465 1.0000\n Mg Mg1 1.0 0.344712548 0.67288938 0.40032750999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08d5970b-36c0-4715-a4d2-ace7e2adfde0", "mp_id": "mp-542012", "action_prompt": "Insert a Ag atom in the line between atoms at indices 34 and 11, and the inserted atom must be 1.32 angstrom from atom at 34 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Hf6S28\n_chemical_formula_sum \"Rb8 Hf6 S28\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Hf6S28Ag\n_chemical_formula_sum \"Rb8 Hf6 S28 Ag1\"\n_cell_length_a 11.68521516\n_cell_length_b 11.685215160000002\n_cell_length_c 13.619825350000001\n_cell_angle_alpha 69.26119854000001\n_cell_angle_beta 69.26119854000001\n_cell_angle_gamma 41.54071207000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.019558030000000053 0.38441275999999996 0.8914247599999999 1.0000\n Rb Rb2 1.0 0.61558724 0.9804419700000001 0.6085752399999999 1.0000\n Rb Rb3 1.0 0.9804419699999999 0.6155872400000001 0.10857523999999998 1.0000\n Rb Rb4 1.0 0.3844127600000002 0.019558030000000025 0.3914247599999998 1.0000\n Rb Rb5 1.0 0.19565665999999995 0.6722739200000001 0.64401263 1.0000\n Rb Rb6 1.0 0.32772608000000003 0.8043433400000001 0.8559873699999998 1.0000\n Rb Rb7 1.0 0.80434334 0.32772608 0.35598736999999997 1.0000\n Rb Rb8 1.0 0.67227392 0.19565666 0.14401263 1.0000\n Hf Hf1 1.0 0.9202734399999998 0.4162968000000001 0.58850704 1.0000\n Hf Hf2 1.0 0.5837032000000003 0.07972656000000007 0.9114929599999997 1.0000\n Hf Hf3 1.0 0.07972655999999984 0.5837032000000002 0.4114929599999999 1.0000\n Hf Hf4 1.0 0.4162967999999999 0.9202734400000001 0.08850703999999998 1.0000\n Hf Hf5 1.0 0.7660681200000001 0.2339318800000001 0.7499999999999997 1.0000\n Hf Hf6 1.0 0.23393187999999981 0.7660681200000002 0.24999999999999992 1.0000\n S S1 1.0 0.8878984700000002 0.1933154900000001 0.8953723399999997 1.0000\n S S2 1.0 0.8066845100000002 0.11210153 0.60462766 1.0000\n S S3 1.0 0.11210153000000009 0.80668451 0.10462765999999998 1.0000\n S S4 1.0 0.19331548999999992 0.88789847 0.39537234 1.0000\n S S5 1.0 0.6506795900000005 0.4869844399999998 0.5841652799999999 1.0000\n S S6 1.0 0.51301556 0.34932041 0.9158347199999999 1.0000\n S S7 1.0 0.34932041000000014 0.51301556 0.41583472 1.0000\n S S8 1.0 0.4869844400000001 0.65067959 0.08416528 1.0000\n S S9 1.0 0.07452222000000008 0.09714304000000001 0.6320396099999999 1.0000\n S S10 1.0 0.90285696 0.9254777799999999 0.86796039 1.0000\n S S11 1.0 0.9254777800000002 0.90285696 0.36796039 1.0000\n S S12 1.0 0.09714304 0.07452222 0.13203960999999997 1.0000\n S S13 1.0 0.7614557200000001 0.4307334199999999 0.7953290199999998 1.0000\n S S14 1.0 0.5692665800000002 0.23854428 0.70467098 1.0000\n S S15 1.0 0.23854427999999997 0.56926658 0.20467098 1.0000\n S S16 1.0 0.43073341999999987 0.76145572 0.29532902 1.0000\n S S17 1.0 0.9910992100000003 0.5684939399999998 0.60222495 1.0000\n S S18 1.0 0.4315060600000001 0.008900789999999985 0.89777505 1.0000\n S S19 1.0 0.00890078999999999 0.43150606 0.39777504999999996 1.0000\n S S20 1.0 0.56849394 0.99109921 0.10222494999999998 1.0000\n S S21 1.0 0.85405766 0.80661199 0.8321351699999999 1.0000\n S S22 1.0 0.19338800999999992 0.14594234000000003 0.66786483 1.0000\n S S23 1.0 0.14594234000000003 0.19338801 0.16786483 1.0000\n S S24 1.0 0.8066119899999998 0.85405766 0.33213517 1.0000\n S S25 1.0 0.30577494000000005 0.40745557 0.89254263 1.0000\n S S26 1.0 0.5925444300000002 0.69422506 0.6074573699999999 1.0000\n S S27 1.0 0.6942250599999998 0.59254443 0.10745736999999997 1.0000\n S S28 1.0 0.40745556999999993 0.30577494000000005 0.39254263 1.0000\n Ag Ag1 1.0 0.80634172626 0.8190010880499999 0.7510797038299999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6bfb3a0b-6e8e-4ae0-ad20-36e7eae43484", "mp_id": "mp-1224058", "action_prompt": "Insert a Lv atom in the line between atoms at indices 0 and 16, and the inserted atom must be 2.46 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ho6S2O2F10\n_chemical_formula_sum \"Ho6 S2 O2 F10\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ho6S2O2F10Lv\n_chemical_formula_sum \"Ho6 S2 O2 F10 Lv1\"\n_cell_length_a 3.674433\n_cell_length_b 9.372114\n_cell_length_c 9.42408047\n_cell_angle_alpha 60.43770842000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0 0.0 0.41607500000000003 0.8669919999999999 1.0000\n Ho Ho2 1.0 0.0 0.866776 0.730424 1.0000\n Ho Ho3 1.0 0.0 0.7015850000000001 0.414064 1.0000\n Ho Ho4 1.0 0.4999999999999998 0.596121 0.103602 1.0000\n Ho Ho5 1.0 0.4999999999999998 0.122483 0.283961 1.0000\n Ho Ho6 1.0 0.4999999999999998 0.295843 0.598944 1.0000\n S S1 1.0 0.0 0.329171 0.333136 1.0000\n S S2 1.0 0.4999999999999998 0.6732749999999998 0.661469 1.0000\n O O1 1.0 0.0 0.435865 0.61369 1.0000\n O O2 1.0 0.0 0.616024 0.949018 1.0000\n F F1 1.0 0.0 0.15722000000000003 0.11823099999999996 1.0000\n F F2 1.0 0.0 0.11014599999999997 0.729441 1.0000\n F F3 1.0 0.0 0.728081 0.161388 1.0000\n F F4 1.0 0.4999999999999998 0.853589 0.881878 1.0000\n F F5 1.0 0.4999999999999998 0.88225 0.278734 1.0000\n F F6 1.0 0.4999999999999998 0.26995800000000003 0.852181 1.0000\n F F7 1.0 0.0 0.952689 0.431879 1.0000\n F F8 1.0 0.4999999999999998 0.570988 0.375345 1.0000\n F F9 1.0 0.4999999999999998 0.376961 0.048563 1.0000\n F F10 1.0 0.4999999999999998 0.044900999999999996 0.56706 1.0000\n Lv Lv1 1.0 0.0 0.6994071919999999 0.637252336 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dcf184f7-6dc6-4bda-a649-895486e6cff6", "mp_id": "mp-686618", "action_prompt": "Insert a Fr atom in the line between atoms at indices 22 and 60, and the inserted atom must be 1.17 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural YAl6Si30N45O3\n_chemical_formula_sum \"Y1 Al6 Si30 N45 O3\"\n_cell_length_a 7.867781\n_cell_length_b 7.88304542\n_cell_length_c 17.12646181\n_cell_angle_alpha 90.28235966\n_cell_angle_beta 89.9019146\n_cell_angle_gamma 119.55043271\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.675955 0.3461569999999998 0.27162 1.0000\n Al Al1 1.0 0.096397 0.514794 0.282443 1.0000\n Al Al2 1.0 0.9160399999999995 0.43258599999999986 0.449393 1.0000\n Al Al3 1.0 0.9251029999999997 0.4322019999999999 0.10725 1.0000\n Al Al4 1.0 0.9135089999999999 0.747716 0.680288 1.0000\n Al Al5 1.0 0.9229839999999995 0.7539099999999997 0.349692 1.0000\n Al Al6 1.0 0.914069 0.748055 0.013047 1.0000\n Si Si1 1.0 0.16931099999999993 0.241074 0.848411 1.0000\n Si Si2 1.0 0.168729 0.24158599999999994 0.519489 1.0000\n Si Si3 1.0 0.17049399999999992 0.241828 0.181464 1.0000\n Si Si4 1.0 0.083189 0.517221 0.945167 1.0000\n Si Si5 1.0 0.087863 0.51929 0.616098 1.0000\n Si Si6 1.0 0.08900700000000004 0.828591 0.8467989999999996 1.0000\n Si Si7 1.0 0.08865499999999996 0.8281329999999999 0.514756 1.0000\n Si Si8 1.0 0.07883699999999982 0.8226009999999997 0.18029999999999993 1.0000\n Si Si9 1.0 0.48641199999999973 0.568521 0.9442529999999999 1.0000\n Si Si10 1.0 0.4887639999999999 0.568305 0.613065 1.0000\n Si Si11 1.0 0.486478 0.579826 0.27996 1.0000\n Si Si12 1.0 0.428865 0.91811 0.943389 1.0000\n Si Si13 1.0 0.43115299999999984 0.919404 0.612287 1.0000\n Si Si14 1.0 0.42638299999999985 0.9149949999999999 0.27867199999999986 1.0000\n Si Si15 1.0 0.2529869999999999 0.1677069999999999 0.6828009999999999 1.0000\n Si Si16 1.0 0.24680599999999991 0.172984 0.351426 1.0000\n Si Si17 1.0 0.24867399999999992 0.168157 0.014276 1.0000\n Si Si18 1.0 0.5145499999999996 0.08418299999999997 0.7785839999999998 1.0000\n Si Si19 1.0 0.513184 0.083541 0.448652 1.0000\n Si Si20 1.0 0.507816 0.079928 0.110347 1.0000\n Si Si21 1.0 0.744591 0.909515 0.847649 1.0000\n Si Si22 1.0 0.7455289999999997 0.910602 0.516644 1.0000\n Si Si23 1.0 0.747962 0.917508 0.179936 1.0000\n Si Si24 1.0 0.836514 0.088634 0.681999 1.0000\n Si Si25 1.0 0.831199 0.08543099999999999 0.350627 1.0000\n Si Si26 1.0 0.8356179999999996 0.08956999999999997 0.011548 1.0000\n Si Si27 1.0 0.568657 0.48811699999999986 0.777818 1.0000\n Si Si28 1.0 0.565359 0.4893549999999999 0.109368 1.0000\n Si Si29 1.0 0.5631189999999997 0.483942 0.447706 1.0000\n Si Si30 1.0 0.913603 0.433958 0.7758149999999998 1.0000\n N N1 1.0 0.006386 0.014041 0.681418 1.0000\n N N2 1.0 0.0035089999999999965 0.015481999999999994 0.347283 1.0000\n N N3 1.0 0.30968 0.319879 0.932346 1.0000\n N N4 1.0 0.31656999999999974 0.31923799999999986 0.600931 1.0000\n N N5 1.0 0.324593 0.323624 0.266063 1.0000\n N N6 1.0 0.007279 0.680588 0.92677 1.0000\n N N7 1.0 0.006640999999999922 0.6773399999999999 0.594822 1.0000\n N N8 1.0 0.983868 0.6647989999999997 0.259071 1.0000\n N N9 1.0 0.33181799999999984 0.666421 0.9583039999999999 1.0000\n N N10 1.0 0.33584399999999986 0.6680009999999997 0.627538 1.0000\n N N11 1.0 0.347905 0.680497 0.302755 1.0000\n N N12 1.0 0.99805 0.997701 0.18317499999999998 1.0000\n N N13 1.0 0.608404 0.655128 0.5214289999999999 1.0000\n N N14 1.0 0.6090699999999999 0.6538189999999998 0.85397 1.0000\n N N15 1.0 0.609205 0.656833 0.188899 1.0000\n N N16 1.0 0.34759799999999985 0.961296 0.853836 1.0000\n N N17 1.0 0.34663799999999967 0.9590749999999997 0.522489 1.0000\n N N18 1.0 0.3440469999999998 0.9591989999999997 0.189839 1.0000\n N N19 1.0 0.391375 0.04652 0.688357 1.0000\n N N20 1.0 0.4013749999999998 0.062835 0.352546 1.0000\n N N21 1.0 0.391988 0.049824999999999994 0.019971 1.0000\n N N22 1.0 0.318471 0.312627 0.768222 1.0000\n N N23 1.0 0.308891 0.31852 0.435212 1.0000\n N N24 1.0 0.316424 0.312962 0.100361 1.0000\n N N25 1.0 0.6774189999999995 0.9893819999999997 0.932266 1.0000\n N N26 1.0 0.6817819999999999 0.9958599999999999 0.600549 1.0000\n N N27 1.0 0.68117 0.010307 0.264249 1.0000\n N N28 1.0 0.690503 0.009442999999999997 0.766956 1.0000\n N N29 1.0 0.689138 0.011578 0.099028 1.0000\n N N30 1.0 0.6830949999999997 0.0005729999999999995 0.434335 1.0000\n N N31 1.0 0.6675089999999997 0.3338670000000001 0.796807 1.0000\n N N32 1.0 0.6525259999999997 0.328815 0.466122 1.0000\n N N33 1.0 0.656968 0.330451 0.136719 1.0000\n N N34 1.0 0.997866 0.995511 0.847827 1.0000\n N N35 1.0 0.003411999999999997 0.012954999999999996 0.014142 1.0000\n N N36 1.0 0.643724 0.58684 0.35291 1.0000\n N N37 1.0 0.643251 0.602788 0.688958 1.0000\n N N38 1.0 0.6406989999999999 0.6001629999999998 0.020938 1.0000\n N N39 1.0 0.9548989999999997 0.34686 0.687822 1.0000\n N N40 1.0 0.925901 0.332844 0.350485 1.0000\n N N41 1.0 0.9512199999999995 0.34109999999999996 0.011881 1.0000\n N N42 1.0 0.006842000000000024 0.678322 0.767337 1.0000\n N N43 1.0 0.009692999999999998 0.688616 0.098916 1.0000\n N N44 1.0 0.015962000000000025 0.690811 0.433724 1.0000\n N N45 1.0 0.998093 0.9965839999999997 0.516334 1.0000\n O O1 1.0 0.04412999999999998 0.382873 0.8516329999999998 1.0000\n O O2 1.0 0.04809999999999999 0.377519 0.528501 1.0000\n O O3 1.0 0.05277199999999995 0.3749849999999999 0.187585 1.0000\n", "output": "data_image0\n_chemical_formula_structural YAl6Si30N45O3Fr\n_chemical_formula_sum \"Y1 Al6 Si30 N45 O3 Fr1\"\n_cell_length_a 7.867781\n_cell_length_b 7.88304542\n_cell_length_c 17.12646181\n_cell_angle_alpha 90.28235966\n_cell_angle_beta 89.9019146\n_cell_angle_gamma 119.55043271\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.675955 0.3461569999999998 0.27162 1.0000\n Al Al1 1.0 0.096397 0.514794 0.282443 1.0000\n Al Al2 1.0 0.9160399999999995 0.43258599999999986 0.449393 1.0000\n Al Al3 1.0 0.9251029999999997 0.4322019999999999 0.10725 1.0000\n Al Al4 1.0 0.9135089999999999 0.747716 0.680288 1.0000\n Al Al5 1.0 0.9229839999999995 0.7539099999999997 0.349692 1.0000\n Al Al6 1.0 0.914069 0.748055 0.013047 1.0000\n Si Si1 1.0 0.16931099999999993 0.241074 0.848411 1.0000\n Si Si2 1.0 0.168729 0.24158599999999994 0.519489 1.0000\n Si Si3 1.0 0.17049399999999992 0.241828 0.181464 1.0000\n Si Si4 1.0 0.083189 0.517221 0.945167 1.0000\n Si Si5 1.0 0.087863 0.51929 0.616098 1.0000\n Si Si6 1.0 0.08900700000000004 0.828591 0.8467989999999996 1.0000\n Si Si7 1.0 0.08865499999999996 0.8281329999999999 0.514756 1.0000\n Si Si8 1.0 0.07883699999999982 0.8226009999999997 0.18029999999999993 1.0000\n Si Si9 1.0 0.48641199999999973 0.568521 0.9442529999999999 1.0000\n Si Si10 1.0 0.4887639999999999 0.568305 0.613065 1.0000\n Si Si11 1.0 0.486478 0.579826 0.27996 1.0000\n Si Si12 1.0 0.428865 0.91811 0.943389 1.0000\n Si Si13 1.0 0.43115299999999984 0.919404 0.612287 1.0000\n Si Si14 1.0 0.42638299999999985 0.9149949999999999 0.27867199999999986 1.0000\n Si Si15 1.0 0.2529869999999999 0.1677069999999999 0.6828009999999999 1.0000\n Si Si16 1.0 0.24680599999999991 0.172984 0.351426 1.0000\n Si Si17 1.0 0.24867399999999992 0.168157 0.014276 1.0000\n Si Si18 1.0 0.5145499999999996 0.08418299999999997 0.7785839999999998 1.0000\n Si Si19 1.0 0.513184 0.083541 0.448652 1.0000\n Si Si20 1.0 0.507816 0.079928 0.110347 1.0000\n Si Si21 1.0 0.744591 0.909515 0.847649 1.0000\n Si Si22 1.0 0.7455289999999997 0.910602 0.516644 1.0000\n Si Si23 1.0 0.747962 0.917508 0.179936 1.0000\n Si Si24 1.0 0.836514 0.088634 0.681999 1.0000\n Si Si25 1.0 0.831199 0.08543099999999999 0.350627 1.0000\n Si Si26 1.0 0.8356179999999996 0.08956999999999997 0.011548 1.0000\n Si Si27 1.0 0.568657 0.48811699999999986 0.777818 1.0000\n Si Si28 1.0 0.565359 0.4893549999999999 0.109368 1.0000\n Si Si29 1.0 0.5631189999999997 0.483942 0.447706 1.0000\n Si Si30 1.0 0.913603 0.433958 0.7758149999999998 1.0000\n N N1 1.0 0.006386 0.014041 0.681418 1.0000\n N N2 1.0 0.0035089999999999965 0.015481999999999994 0.347283 1.0000\n N N3 1.0 0.30968 0.319879 0.932346 1.0000\n N N4 1.0 0.31656999999999974 0.31923799999999986 0.600931 1.0000\n N N5 1.0 0.324593 0.323624 0.266063 1.0000\n N N6 1.0 0.007279 0.680588 0.92677 1.0000\n N N7 1.0 0.006640999999999922 0.6773399999999999 0.594822 1.0000\n N N8 1.0 0.983868 0.6647989999999997 0.259071 1.0000\n N N9 1.0 0.33181799999999984 0.666421 0.9583039999999999 1.0000\n N N10 1.0 0.33584399999999986 0.6680009999999997 0.627538 1.0000\n N N11 1.0 0.347905 0.680497 0.302755 1.0000\n N N12 1.0 0.99805 0.997701 0.18317499999999998 1.0000\n N N13 1.0 0.608404 0.655128 0.5214289999999999 1.0000\n N N14 1.0 0.6090699999999999 0.6538189999999998 0.85397 1.0000\n N N15 1.0 0.609205 0.656833 0.188899 1.0000\n N N16 1.0 0.34759799999999985 0.961296 0.853836 1.0000\n N N17 1.0 0.34663799999999967 0.9590749999999997 0.522489 1.0000\n N N18 1.0 0.3440469999999998 0.9591989999999997 0.189839 1.0000\n N N19 1.0 0.391375 0.04652 0.688357 1.0000\n N N20 1.0 0.4013749999999998 0.062835 0.352546 1.0000\n N N21 1.0 0.391988 0.049824999999999994 0.019971 1.0000\n N N22 1.0 0.318471 0.312627 0.768222 1.0000\n N N23 1.0 0.308891 0.31852 0.435212 1.0000\n N N24 1.0 0.316424 0.312962 0.100361 1.0000\n N N25 1.0 0.6774189999999995 0.9893819999999997 0.932266 1.0000\n N N26 1.0 0.6817819999999999 0.9958599999999999 0.600549 1.0000\n N N27 1.0 0.68117 0.010307 0.264249 1.0000\n N N28 1.0 0.690503 0.009442999999999997 0.766956 1.0000\n N N29 1.0 0.689138 0.011578 0.099028 1.0000\n N N30 1.0 0.6830949999999997 0.0005729999999999995 0.434335 1.0000\n N N31 1.0 0.6675089999999997 0.3338670000000001 0.796807 1.0000\n N N32 1.0 0.6525259999999997 0.328815 0.466122 1.0000\n N N33 1.0 0.656968 0.330451 0.136719 1.0000\n N N34 1.0 0.997866 0.995511 0.847827 1.0000\n N N35 1.0 0.003411999999999997 0.012954999999999996 0.014142 1.0000\n N N36 1.0 0.643724 0.58684 0.35291 1.0000\n N N37 1.0 0.643251 0.602788 0.688958 1.0000\n N N38 1.0 0.6406989999999999 0.6001629999999998 0.020938 1.0000\n N N39 1.0 0.9548989999999997 0.34686 0.687822 1.0000\n N N40 1.0 0.925901 0.332844 0.350485 1.0000\n N N41 1.0 0.9512199999999995 0.34109999999999996 0.011881 1.0000\n N N42 1.0 0.006842000000000024 0.678322 0.767337 1.0000\n N N43 1.0 0.009692999999999998 0.688616 0.098916 1.0000\n N N44 1.0 0.015962000000000025 0.690811 0.433724 1.0000\n N N45 1.0 0.998093 0.9965839999999997 0.516334 1.0000\n O O1 1.0 0.04412999999999998 0.382873 0.8516329999999998 1.0000\n O O2 1.0 0.04809999999999999 0.377519 0.528501 1.0000\n O O3 1.0 0.05277199999999995 0.3749849999999999 0.187585 1.0000\n Fr Fr1 1.0 0.2653243879999999 0.210218148 0.28464271 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f61ab12d-1eb7-4a9d-bb2d-8e04d70ef89c", "mp_id": "mp-1347506", "action_prompt": "Insert a No atom in the line between atoms at indices 17 and 13, and the inserted atom must be 0.96 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Cu2Ir2O12No\n_chemical_formula_sum \"Mg4 Cu2 Ir2 O12 No1\"\n_cell_length_a 5.303478\n_cell_length_b 5.072948\n_cell_length_c 9.16550183\n_cell_angle_alpha 57.35212348\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.930751 0.23154000000000002 0.752919 1.0000\n Mg Mg2 1.0 0.430751 0.7684600000000004 0.7470809999999997 1.0000\n Mg Mg3 1.0 0.569249 0.23153999999999997 0.252919 1.0000\n Mg Mg4 1.0 0.069249 0.76846 0.2470809999999999 1.0000\n Cu Cu1 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ir Ir1 1.0 0.49999999999999994 0.49999999999999983 0.4999999999999999 1.0000\n Ir Ir2 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.42656600000000006 0.591498 0.264963 1.0000\n O O2 1.0 0.182472 0.887706 0.927983 1.0000\n O O3 1.0 0.189256 0.24969300000000036 0.5790289999999997 1.0000\n O O4 1.0 0.689256 0.7503069999999998 0.920971 1.0000\n O O5 1.0 0.682472 0.11229400000000038 0.5720169999999997 1.0000\n O O6 1.0 0.926566 0.408502 0.235037 1.0000\n O O7 1.0 0.073434 0.5914980000000003 0.7649629999999996 1.0000\n O O8 1.0 0.317528 0.8877060000000001 0.42798299999999984 1.0000\n O O9 1.0 0.310744 0.24969300000000005 0.07902899999999996 1.0000\n O O10 1.0 0.817528 0.11229400000000005 0.07201699999999996 1.0000\n O O11 1.0 0.8107440000000001 0.7503070000000001 0.4209709999999999 1.0000\n O O12 1.0 0.573434 0.40850199999999987 0.735037 1.0000\n No No1 1.0 0.856345528 0.21774404800000002 0.13005211999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8f7c8603-7c7e-4277-83c3-201d65e396fe", "mp_id": "mp-1523289", "action_prompt": "Insert a Hg atom in the line between atoms at indices 9 and 11, and the inserted atom must be 0.66 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaCaSn4O12\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaCaSn4O12Hg\n_chemical_formula_sum \"Ba1 Ca1 Sn4 O12 Hg1\"\n_cell_length_a 5.80842052\n_cell_length_b 5.808420519999999\n_cell_length_c 8.17261522\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.94865429999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5137512 0.5137512 0.0 1.0000\n Ca Ca1 1.0 0.9791549500000001 0.97915495 0.4999999999999999 1.0000\n Sn Sn1 1.0 0.49191234 0.00520443 0.74596443 1.0000\n Sn Sn2 1.0 0.49191234 0.00520443 0.25403557 1.0000\n Sn Sn3 1.0 0.00520443 0.49191234000000006 0.25403557 1.0000\n Sn Sn4 1.0 0.00520443 0.49191234000000006 0.74596443 1.0000\n O O1 1.0 0.72829382 0.27145591 0.74632105 1.0000\n O O2 1.0 0.27145591 0.72829382 0.74632105 1.0000\n O O3 1.0 0.27145591 0.72829382 0.25367895 1.0000\n O O4 1.0 0.72829382 0.27145591 0.25367895 1.0000\n O O5 1.0 0.77025489 0.77025489 0.75691975 1.0000\n O O6 1.0 0.21011135 0.21011135000000003 0.70001378 1.0000\n O O7 1.0 0.21011135 0.21011135000000003 0.29998622 1.0000\n O O8 1.0 0.77025489 0.77025489 0.24308025 1.0000\n O O9 1.0 0.48205159000000003 0.019588730000000002 0.0 1.0000\n O O10 1.0 0.56773781 0.98465023 0.4999999999999999 1.0000\n O O11 1.0 0.019588730000000002 0.48205159000000003 0.0 1.0000\n O O12 1.0 0.98465023 0.56773781 0.4999999999999999 1.0000\n Hg Hg1 1.0 0.65626645667 0.26292901616000003 0.31571949137 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f806f067-a7eb-40b1-8cf1-c7948e6e2f40", "mp_id": "mp-2647063", "action_prompt": "Insert a Sn atom in the line between atoms at indices 15 and 12, and the inserted atom must be 1.75 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ru4Cl12\n_chemical_formula_sum \"Ru4 Cl12\"\n_cell_length_a 6.02991438\n_cell_length_b 10.484943\n_cell_length_c 6.698872009999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89712289999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0 0.332978 0.0 1.0000\n Ru Ru2 1.0 0.0 0.667022 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.832978 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.167022 0.0 1.0000\n Cl Cl1 1.0 0.7568920000000001 0.17552 0.790028 1.0000\n Cl Cl2 1.0 0.243108 0.17552 0.209972 1.0000\n Cl Cl3 1.0 0.243108 0.82448 0.209972 1.0000\n Cl Cl4 1.0 0.7568920000000001 0.82448 0.790028 1.0000\n Cl Cl5 1.0 0.256892 0.67552 0.790028 1.0000\n Cl Cl6 1.0 0.743108 0.67552 0.209972 1.0000\n Cl Cl7 1.0 0.743108 0.32448 0.209972 1.0000\n Cl Cl8 1.0 0.256892 0.32448 0.790028 1.0000\n Cl Cl9 1.0 0.715825 0.0 0.20842699999999997 1.0000\n Cl Cl10 1.0 0.284175 0.0 0.791573 1.0000\n Cl Cl11 1.0 0.215825 0.49999999999999994 0.20842699999999997 1.0000\n Cl Cl12 1.0 0.784175 0.49999999999999994 0.791573 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ru4Cl12Sn\n_chemical_formula_sum \"Ru4 Cl12 Sn1\"\n_cell_length_a 6.02991438\n_cell_length_b 10.484943\n_cell_length_c 6.698872009999999\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89712289999999\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1.0 0.0 0.332978 0.0 1.0000\n Ru Ru2 1.0 0.0 0.667022 0.0 1.0000\n Ru Ru3 1.0 0.49999999999999994 0.832978 0.0 1.0000\n Ru Ru4 1.0 0.49999999999999994 0.167022 0.0 1.0000\n Cl Cl1 1.0 0.7568920000000001 0.17552 0.790028 1.0000\n Cl Cl2 1.0 0.243108 0.17552 0.209972 1.0000\n Cl Cl3 1.0 0.243108 0.82448 0.209972 1.0000\n Cl Cl4 1.0 0.7568920000000001 0.82448 0.790028 1.0000\n Cl Cl5 1.0 0.256892 0.67552 0.790028 1.0000\n Cl Cl6 1.0 0.743108 0.67552 0.209972 1.0000\n Cl Cl7 1.0 0.743108 0.32448 0.209972 1.0000\n Cl Cl8 1.0 0.256892 0.32448 0.790028 1.0000\n Cl Cl9 1.0 0.715825 0.0 0.20842699999999997 1.0000\n Cl Cl10 1.0 0.284175 0.0 0.791573 1.0000\n Cl Cl11 1.0 0.215825 0.49999999999999994 0.20842699999999997 1.0000\n Cl Cl12 1.0 0.784175 0.49999999999999994 0.791573 1.0000\n Sn Sn1 1.0 0.7657205000000001 0.36499999999999994 0.63412358 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6624053b-b05c-4c19-b73e-6077a6b7914c", "mp_id": "mp-1207461", "action_prompt": "Insert a Lv atom in the line between atoms at indices 11 and 15, and the inserted atom must be 2.54 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr12P2I28\n_chemical_formula_sum \"Zr12 P2 I28\"\n_cell_length_a 10.9834047\n_cell_length_b 10.98340538\n_cell_length_c 13.261243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.13368863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.9551289999999999 0.175899 0.113343 1.0000\n Zr Zr2 1.0 0.04487099999999997 0.8241009999999998 0.8866570000000003 1.0000\n Zr Zr3 1.0 0.5448709999999999 0.3241009999999999 0.613343 1.0000\n Zr Zr4 1.0 0.675899 0.45512899999999995 0.38665700000000003 1.0000\n Zr Zr5 1.0 0.455129 0.675899 0.38665700000000003 1.0000\n Zr Zr6 1.0 0.3241009999999999 0.544871 0.613343 1.0000\n Zr Zr7 1.0 0.824101 0.044871 0.8866570000000003 1.0000\n Zr Zr8 1.0 0.175899 0.9551289999999999 0.113343 1.0000\n Zr Zr9 1.0 0.36155199999999993 0.361552 0.39799400000000007 1.0000\n Zr Zr10 1.0 0.6384479999999999 0.6384479999999999 0.602006 1.0000\n Zr Zr11 1.0 0.13844799999999996 0.138448 0.897994 1.0000\n Zr Zr12 1.0 0.8615519999999998 0.8615519999999999 0.10200600000000003 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n P P2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n I I1 1.0 0.284699 0.5361379999999999 0.254034 1.0000\n I I2 1.0 0.715301 0.463862 0.745966 1.0000\n I I3 1.0 0.21530099999999994 0.9638619999999999 0.754034 1.0000\n I I4 1.0 0.03613799999999997 0.7846989999999999 0.245966 1.0000\n I I5 1.0 0.7846989999999998 0.036137999999999997 0.245966 1.0000\n I I6 1.0 0.9638619999999999 0.215301 0.754034 1.0000\n I I7 1.0 0.463862 0.715301 0.745966 1.0000\n I I8 1.0 0.5361379999999999 0.2846989999999999 0.254034 1.0000\n I I9 1.0 0.11511699999999998 0.362194 0.009124 1.0000\n I I10 1.0 0.8848830000000001 0.637806 0.990876 1.0000\n I I11 1.0 0.384883 0.137806 0.509124 1.0000\n I I12 1.0 0.8621939999999998 0.615117 0.4908760000000001 1.0000\n I I13 1.0 0.6151169999999999 0.862194 0.4908760000000001 1.0000\n I I14 1.0 0.13780599999999998 0.3848829999999999 0.509124 1.0000\n I I15 1.0 0.637806 0.884883 0.990876 1.0000\n I I16 1.0 0.362194 0.115117 0.009124 1.0000\n I I17 1.0 0.900027 0.40002699999999997 0.25 1.0000\n I I18 1.0 0.099973 0.599973 0.75 1.0000\n I I19 1.0 0.599973 0.09997299999999999 0.75 1.0000\n I I20 1.0 0.4000269999999999 0.9000269999999998 0.25 1.0000\n I I21 1.0 0.749788 0.250212 0.0 1.0000\n I I22 1.0 0.2502119999999999 0.7497879999999998 0.0 1.0000\n I I23 1.0 0.750212 0.24978799999999998 0.49999999999999994 1.0000\n I I24 1.0 0.24978799999999998 0.7502119999999999 0.49999999999999994 1.0000\n I I25 1.0 0.151092 0.151092 0.263339 1.0000\n I I26 1.0 0.848908 0.848908 0.736661 1.0000\n I I27 1.0 0.348908 0.348908 0.763339 1.0000\n I I28 1.0 0.651092 0.651092 0.23666100000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr12P2I28Lv\n_chemical_formula_sum \"Zr12 P2 I28 Lv1\"\n_cell_length_a 10.9834047\n_cell_length_b 10.98340538\n_cell_length_c 13.261243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.13368863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.9551289999999999 0.175899 0.113343 1.0000\n Zr Zr2 1.0 0.04487099999999997 0.8241009999999998 0.8866570000000003 1.0000\n Zr Zr3 1.0 0.5448709999999999 0.3241009999999999 0.613343 1.0000\n Zr Zr4 1.0 0.675899 0.45512899999999995 0.38665700000000003 1.0000\n Zr Zr5 1.0 0.455129 0.675899 0.38665700000000003 1.0000\n Zr Zr6 1.0 0.3241009999999999 0.544871 0.613343 1.0000\n Zr Zr7 1.0 0.824101 0.044871 0.8866570000000003 1.0000\n Zr Zr8 1.0 0.175899 0.9551289999999999 0.113343 1.0000\n Zr Zr9 1.0 0.36155199999999993 0.361552 0.39799400000000007 1.0000\n Zr Zr10 1.0 0.6384479999999999 0.6384479999999999 0.602006 1.0000\n Zr Zr11 1.0 0.13844799999999996 0.138448 0.897994 1.0000\n Zr Zr12 1.0 0.8615519999999998 0.8615519999999999 0.10200600000000003 1.0000\n P P1 1.0 0.0 0.0 0.0 1.0000\n P P2 1.0 0.4999999999999998 0.4999999999999998 0.49999999999999994 1.0000\n I I1 1.0 0.284699 0.5361379999999999 0.254034 1.0000\n I I2 1.0 0.715301 0.463862 0.745966 1.0000\n I I3 1.0 0.21530099999999994 0.9638619999999999 0.754034 1.0000\n I I4 1.0 0.03613799999999997 0.7846989999999999 0.245966 1.0000\n I I5 1.0 0.7846989999999998 0.036137999999999997 0.245966 1.0000\n I I6 1.0 0.9638619999999999 0.215301 0.754034 1.0000\n I I7 1.0 0.463862 0.715301 0.745966 1.0000\n I I8 1.0 0.5361379999999999 0.2846989999999999 0.254034 1.0000\n I I9 1.0 0.11511699999999998 0.362194 0.009124 1.0000\n I I10 1.0 0.8848830000000001 0.637806 0.990876 1.0000\n I I11 1.0 0.384883 0.137806 0.509124 1.0000\n I I12 1.0 0.8621939999999998 0.615117 0.4908760000000001 1.0000\n I I13 1.0 0.6151169999999999 0.862194 0.4908760000000001 1.0000\n I I14 1.0 0.13780599999999998 0.3848829999999999 0.509124 1.0000\n I I15 1.0 0.637806 0.884883 0.990876 1.0000\n I I16 1.0 0.362194 0.115117 0.009124 1.0000\n I I17 1.0 0.900027 0.40002699999999997 0.25 1.0000\n I I18 1.0 0.099973 0.599973 0.75 1.0000\n I I19 1.0 0.599973 0.09997299999999999 0.75 1.0000\n I I20 1.0 0.4000269999999999 0.9000269999999998 0.25 1.0000\n I I21 1.0 0.749788 0.250212 0.0 1.0000\n I I22 1.0 0.2502119999999999 0.7497879999999998 0.0 1.0000\n I I23 1.0 0.750212 0.24978799999999998 0.49999999999999994 1.0000\n I I24 1.0 0.24978799999999998 0.7502119999999999 0.49999999999999994 1.0000\n I I25 1.0 0.151092 0.151092 0.263339 1.0000\n I I26 1.0 0.848908 0.848908 0.736661 1.0000\n I I27 1.0 0.348908 0.348908 0.763339 1.0000\n I I28 1.0 0.651092 0.651092 0.23666100000000007 1.0000\n Lv Lv1 1.0 0.8230879869999999 0.7569595299999999 0.27136748 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2ffbdaea-fa5c-47be-9d3e-0c254d356563", "mp_id": "mp-1210254", "action_prompt": "Insert a Os atom in the line between atoms at indices 27 and 25, and the inserted atom must be 3.49 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ni4O16F8\n_chemical_formula_sum \"Ni4 O16 F8\"\n_cell_length_a 5.372365\n_cell_length_b 6.329703\n_cell_length_c 11.432453\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.30139900000000003 0.202473 0.124641 1.0000\n Ni Ni2 1.0 0.698601 0.702473 0.8753590000000001 1.0000\n Ni Ni3 1.0 0.698601 0.202473 0.624641 1.0000\n Ni Ni4 1.0 0.30139900000000003 0.702473 0.375359 1.0000\n O O1 1.0 0.073317 0.9200760000000003 0.150122 1.0000\n O O2 1.0 0.9266830000000001 0.4200760000000001 0.8498780000000001 1.0000\n O O3 1.0 0.9266830000000001 0.9200760000000003 0.650122 1.0000\n O O4 1.0 0.073317 0.4200760000000001 0.349878 1.0000\n O O5 1.0 0.59199 0.4594090000000001 0.108791 1.0000\n O O6 1.0 0.40801000000000004 0.959409 0.891209 1.0000\n O O7 1.0 0.40801000000000004 0.4594090000000001 0.608791 1.0000\n O O8 1.0 0.59199 0.959409 0.3912089999999999 1.0000\n O O9 1.0 0.610665 0.133381 0.4393540000000001 1.0000\n O O10 1.0 0.3893350000000001 0.633381 0.560646 1.0000\n O O11 1.0 0.3893350000000001 0.133381 0.939354 1.0000\n O O12 1.0 0.610665 0.633381 0.060646 1.0000\n O O13 1.0 0.185193 0.261156 0.31518 1.0000\n O O14 1.0 0.8148070000000001 0.7611560000000002 0.68482 1.0000\n O O15 1.0 0.8148070000000001 0.261156 0.81518 1.0000\n O O16 1.0 0.185193 0.7611560000000002 0.18481999999999998 1.0000\n F F1 1.0 0.561167 0.031767 0.165728 1.0000\n F F2 1.0 0.438833 0.531767 0.8342720000000001 1.0000\n F F3 1.0 0.438833 0.031767 0.665728 1.0000\n F F4 1.0 0.561167 0.531767 0.334272 1.0000\n F F5 1.0 0.047156 0.37873800000000013 0.088132 1.0000\n F F6 1.0 0.952844 0.878738 0.911868 1.0000\n F F7 1.0 0.952844 0.37873800000000013 0.588132 1.0000\n F F8 1.0 0.047156 0.878738 0.411868 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ni4O16F8Os\n_chemical_formula_sum \"Ni4 O16 F8 Os1\"\n_cell_length_a 5.372365\n_cell_length_b 6.329703\n_cell_length_c 11.432453\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0 0.30139900000000003 0.202473 0.124641 1.0000\n Ni Ni2 1.0 0.698601 0.702473 0.8753590000000001 1.0000\n Ni Ni3 1.0 0.698601 0.202473 0.624641 1.0000\n Ni Ni4 1.0 0.30139900000000003 0.702473 0.375359 1.0000\n O O1 1.0 0.073317 0.9200760000000003 0.150122 1.0000\n O O2 1.0 0.9266830000000001 0.4200760000000001 0.8498780000000001 1.0000\n O O3 1.0 0.9266830000000001 0.9200760000000003 0.650122 1.0000\n O O4 1.0 0.073317 0.4200760000000001 0.349878 1.0000\n O O5 1.0 0.59199 0.4594090000000001 0.108791 1.0000\n O O6 1.0 0.40801000000000004 0.959409 0.891209 1.0000\n O O7 1.0 0.40801000000000004 0.4594090000000001 0.608791 1.0000\n O O8 1.0 0.59199 0.959409 0.3912089999999999 1.0000\n O O9 1.0 0.610665 0.133381 0.4393540000000001 1.0000\n O O10 1.0 0.3893350000000001 0.633381 0.560646 1.0000\n O O11 1.0 0.3893350000000001 0.133381 0.939354 1.0000\n O O12 1.0 0.610665 0.633381 0.060646 1.0000\n O O13 1.0 0.185193 0.261156 0.31518 1.0000\n O O14 1.0 0.8148070000000001 0.7611560000000002 0.68482 1.0000\n O O15 1.0 0.8148070000000001 0.261156 0.81518 1.0000\n O O16 1.0 0.185193 0.7611560000000002 0.18481999999999998 1.0000\n F F1 1.0 0.561167 0.031767 0.165728 1.0000\n F F2 1.0 0.438833 0.531767 0.8342720000000001 1.0000\n F F3 1.0 0.438833 0.031767 0.665728 1.0000\n F F4 1.0 0.561167 0.531767 0.334272 1.0000\n F F5 1.0 0.047156 0.37873800000000013 0.088132 1.0000\n F F6 1.0 0.952844 0.878738 0.911868 1.0000\n F F7 1.0 0.952844 0.37873800000000013 0.588132 1.0000\n F F8 1.0 0.047156 0.878738 0.411868 1.0000\n Os Os1 1.0 0.46830092000000006 0.878738 0.644368 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "92e2de5b-51d5-412b-8230-e533ed39f3ef", "mp_id": "mp-30464", "action_prompt": "Insert a Kr atom in the line between atoms at indices 13 and 12, and the inserted atom must be 0.59 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Pd10\n_chemical_formula_sum \"Bi4 Pd10\"\n_cell_length_a 5.86907876\n_cell_length_b 6.80214419\n_cell_length_c 7.72867934\n_cell_angle_alpha 115.12698734\n_cell_angle_beta 112.27544877999999\n_cell_angle_gamma 89.99573514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.60045947 0.9046348499999997 0.2009224 1.0000\n Bi Bi2 1.0 0.39954053000000017 0.09536515000000012 0.7990776000000003 1.0000\n Bi Bi3 1.0 0.87089458 0.64533302 0.74150907 1.0000\n Bi Bi4 1.0 0.12910542 0.35466697999999985 0.25849093 1.0000\n Pd Pd1 1.0 0.52476873 0.23584932999999994 0.54672123 1.0000\n Pd Pd2 1.0 0.97862801 0.7642035599999997 0.45332057 1.0000\n Pd Pd3 1.0 0.47523127 0.7641506699999999 0.45327877 1.0000\n Pd Pd4 1.0 0.021371990000000014 0.23579644 0.54667943 1.0000\n Pd Pd5 1.0 0.74856127 0.50034766 2.403e-05 1.0000\n Pd Pd6 1.0 0.25143873000000005 0.4996523399999999 0.9999759700000002 1.0000\n Pd Pd7 1.0 0.09648105000000003 0.9113506599999996 0.19269635000000004 1.0000\n Pd Pd8 1.0 0.9035189500000005 0.0886493400000001 0.8073036500000003 1.0000\n Pd Pd9 1.0 0.36703491 0.64190835 0.73399843 1.0000\n Pd Pd10 1.0 0.63296509 0.35809165 0.26600157 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Pd10Kr\n_chemical_formula_sum \"Bi4 Pd10 Kr1\"\n_cell_length_a 5.86907876\n_cell_length_b 6.80214419\n_cell_length_c 7.72867934\n_cell_angle_alpha 115.12698734\n_cell_angle_beta 112.27544877999999\n_cell_angle_gamma 89.99573514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.60045947 0.9046348499999997 0.2009224 1.0000\n Bi Bi2 1.0 0.39954053000000017 0.09536515000000012 0.7990776000000003 1.0000\n Bi Bi3 1.0 0.87089458 0.64533302 0.74150907 1.0000\n Bi Bi4 1.0 0.12910542 0.35466697999999985 0.25849093 1.0000\n Pd Pd1 1.0 0.52476873 0.23584932999999994 0.54672123 1.0000\n Pd Pd2 1.0 0.97862801 0.7642035599999997 0.45332057 1.0000\n Pd Pd3 1.0 0.47523127 0.7641506699999999 0.45327877 1.0000\n Pd Pd4 1.0 0.021371990000000014 0.23579644 0.54667943 1.0000\n Pd Pd5 1.0 0.74856127 0.50034766 2.403e-05 1.0000\n Pd Pd6 1.0 0.25143873000000005 0.4996523399999999 0.9999759700000002 1.0000\n Pd Pd7 1.0 0.09648105000000003 0.9113506599999996 0.19269635000000004 1.0000\n Pd Pd8 1.0 0.9035189500000005 0.0886493400000001 0.8073036500000003 1.0000\n Pd Pd9 1.0 0.36703491 0.64190835 0.73399843 1.0000\n Pd Pd10 1.0 0.63296509 0.35809165 0.26600157 1.0000\n Kr Kr1 1.0 0.5954689346200002 0.39810980469999996 0.33198912726 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f79d5b0c-514e-4302-825b-710de0f367a8", "mp_id": "mp-1205615", "action_prompt": "Insert a Gd atom in the line between atoms at indices 6 and 2, and the inserted atom must be 5.73 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Co4I2\n_chemical_formula_sum \"La4 Co4 I2\"\n_cell_length_a 4.03631804\n_cell_length_b 4.03631804\n_cell_length_c 17.93186934\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.10345928999999997 1.0000\n La La2 1.0 0.0 0.0 0.89654071 1.0000\n La La3 1.0 0.0 0.0 0.60345929 1.0000\n La La4 1.0 0.0 0.0 0.39654070999999996 1.0000\n Co Co1 1.0 0.33333300000000016 0.666667 0.50022191 1.0000\n Co Co2 1.0 0.666667 0.333333 0.49977808999999995 1.0000\n Co Co3 1.0 0.666667 0.333333 0.00022191 1.0000\n Co Co4 1.0 0.33333300000000016 0.666667 0.9997780899999998 1.0000\n I I1 1.0 0.33333300000000016 0.666667 0.25 1.0000\n I I2 1.0 0.666667 0.333333 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Co4I2Gd\n_chemical_formula_sum \"La4 Co4 I2 Gd1\"\n_cell_length_a 4.03631804\n_cell_length_b 4.03631804\n_cell_length_c 17.93186934\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999604999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.0 0.10345928999999997 1.0000\n La La2 1.0 0.0 0.0 0.89654071 1.0000\n La La3 1.0 0.0 0.0 0.60345929 1.0000\n La La4 1.0 0.0 0.0 0.39654070999999996 1.0000\n Co Co1 1.0 0.33333300000000016 0.666667 0.50022191 1.0000\n Co Co2 1.0 0.666667 0.333333 0.49977808999999995 1.0000\n Co Co3 1.0 0.666667 0.333333 0.00022191 1.0000\n Co Co4 1.0 0.33333300000000016 0.666667 0.9997780899999998 1.0000\n I I1 1.0 0.33333300000000016 0.666667 0.25 1.0000\n I I2 1.0 0.666667 0.333333 0.75 1.0000\n Gd Gd1 1.0 0.32133349399999994 0.160666506 0.31269887284000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "feeb7340-0886-493f-8b8e-3bc2b37cd125", "mp_id": "mp-1048316", "action_prompt": "Insert a Sg atom in the line between atoms at indices 5 and 4, and the inserted atom must be 2.78 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2YCo3O7\n_chemical_formula_sum \"Ba2 Y1 Co3 O7\"\n_cell_length_a 3.899804\n_cell_length_b 3.990514\n_cell_length_c 11.59648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.820982 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.49999999999999994 0.17901800000000004 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.653541 1.0000\n Co Co2 1.0 0.0 0.0 0.346459 1.0000\n Co Co3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.623381 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.376619 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.623579 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.376421 1.0000\n O O6 1.0 0.0 0.0 0.841711 1.0000\n O O7 1.0 0.0 0.0 0.158289 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2YCo3O7Sg\n_chemical_formula_sum \"Ba2 Y1 Co3 O7 Sg1\"\n_cell_length_a 3.899804\n_cell_length_b 3.990514\n_cell_length_c 11.59648\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.4999999999999998 0.49999999999999994 0.820982 1.0000\n Ba Ba2 1.0 0.4999999999999998 0.49999999999999994 0.17901800000000004 1.0000\n Y Y1 1.0 0.4999999999999998 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.653541 1.0000\n Co Co2 1.0 0.0 0.0 0.346459 1.0000\n Co Co3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O2 1.0 0.4999999999999998 0.0 0.623381 1.0000\n O O3 1.0 0.4999999999999998 0.0 0.376619 1.0000\n O O4 1.0 0.0 0.49999999999999994 0.623579 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.376421 1.0000\n O O6 1.0 0.0 0.0 0.841711 1.0000\n O O7 1.0 0.0 0.0 0.158289 1.0000\n Sg Sg1 1.0 0.0 0.0 0.239749628 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4602abc6-a987-45eb-98c3-cc5b10e60264", "mp_id": "mp-1247511", "action_prompt": "Insert a Cr atom in the line between atoms at indices 9 and 10, and the inserted atom must be 5.24 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na12W4N8\n_chemical_formula_sum \"Na12 W4 N8\"\n_cell_length_a 13.21816615\n_cell_length_b 6.467537\n_cell_length_c 24.80366161\n_cell_angle_alpha 89.99999754\n_cell_angle_beta 159.75828686000003\n_cell_angle_gamma 104.1609021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9999999999999999 0.49999999999999983 0.3689489999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.881051 1.0000\n Na Na3 1.0 5.879454898799328e-17 0.5 0.131051 1.0000\n Na Na4 1.0 3.995458195409019e-17 5.3112207029858386e-17 0.11894899999999999 1.0000\n Na Na5 1.0 0.513625 0.49999999999999994 0.506812 1.0000\n Na Na6 1.0 0.4863749999999996 0.4999999999999998 0.9931879999999997 1.0000\n Na Na7 1.0 0.513625 0.0 0.256812 1.0000\n Na Na8 1.0 0.48637500000000006 0.0 0.743188 1.0000\n Na Na9 1.0 0.4863749999999995 0.9863749999999999 0.9931879999999997 1.0000\n Na Na10 1.0 0.513625 0.013625 0.506812 1.0000\n Na Na11 1.0 0.48637500000000006 0.48637500000000006 0.743188 1.0000\n Na Na12 1.0 0.513625 0.513625 0.256812 1.0000\n W W1 1.0 1.679844256799808e-17 0.49999999999999994 0.639405 1.0000\n W W2 1.0 0.0 0.0 0.610595 1.0000\n W W3 1.0 0.9999999999999993 0.49999999999999983 0.8605949999999999 1.0000\n W W4 1.0 0.9999999999999999 0.9999999999999999 0.38940499999999995 1.0000\n N N1 1.0 0.551294 0.27564600000000017 0.456492 1.0000\n N N2 1.0 0.4487059999999999 0.7243539999999999 0.9051979999999998 1.0000\n N N3 1.0 0.5512939999999998 0.7756459999999997 0.34480199999999994 1.0000\n N N4 1.0 0.44870599999999994 0.2243539999999998 0.793508 1.0000\n N N5 1.0 0.9999999999999999 0.724354 0.819156 1.0000\n N N6 1.0 0.9999999999999999 0.275646 0.819156 1.0000\n N N7 1.0 0.9999999999999998 0.22435399999999983 0.43084399999999995 1.0000\n N N8 1.0 0.9999999999999998 0.7756459999999997 0.43084399999999995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na12W4N8Cr\n_chemical_formula_sum \"Na12 W4 N8 Cr1\"\n_cell_length_a 13.21816615\n_cell_length_b 6.467537\n_cell_length_c 24.80366161\n_cell_angle_alpha 89.99999754\n_cell_angle_beta 159.75828686000003\n_cell_angle_gamma 104.1609021\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.9999999999999999 0.49999999999999983 0.3689489999999999 1.0000\n Na Na2 1.0 0.0 0.0 0.881051 1.0000\n Na Na3 1.0 5.879454898799328e-17 0.5 0.131051 1.0000\n Na Na4 1.0 3.995458195409019e-17 5.3112207029858386e-17 0.11894899999999999 1.0000\n Na Na5 1.0 0.513625 0.49999999999999994 0.506812 1.0000\n Na Na6 1.0 0.4863749999999996 0.4999999999999998 0.9931879999999997 1.0000\n Na Na7 1.0 0.513625 0.0 0.256812 1.0000\n Na Na8 1.0 0.48637500000000006 0.0 0.743188 1.0000\n Na Na9 1.0 0.4863749999999995 0.9863749999999999 0.9931879999999997 1.0000\n Na Na10 1.0 0.513625 0.013625 0.506812 1.0000\n Na Na11 1.0 0.48637500000000006 0.48637500000000006 0.743188 1.0000\n Na Na12 1.0 0.513625 0.513625 0.256812 1.0000\n W W1 1.0 1.679844256799808e-17 0.49999999999999994 0.639405 1.0000\n W W2 1.0 0.0 0.0 0.610595 1.0000\n W W3 1.0 0.9999999999999993 0.49999999999999983 0.8605949999999999 1.0000\n W W4 1.0 0.9999999999999999 0.9999999999999999 0.38940499999999995 1.0000\n N N1 1.0 0.551294 0.27564600000000017 0.456492 1.0000\n N N2 1.0 0.4487059999999999 0.7243539999999999 0.9051979999999998 1.0000\n N N3 1.0 0.5512939999999998 0.7756459999999997 0.34480199999999994 1.0000\n N N4 1.0 0.44870599999999994 0.2243539999999998 0.793508 1.0000\n N N5 1.0 0.9999999999999999 0.724354 0.819156 1.0000\n N N6 1.0 0.9999999999999999 0.275646 0.819156 1.0000\n N N7 1.0 0.9999999999999998 0.22435399999999983 0.43084399999999995 1.0000\n N N8 1.0 0.9999999999999998 0.7756459999999997 0.43084399999999995 1.0000\n Cr Cr1 1.0 0.4931057499999998 0.36960574999999996 0.6848031279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8eaa4669-8a96-4225-a397-4d0c2586efa9", "mp_id": "mp-1235910", "action_prompt": "Insert a Os atom in the line between atoms at indices 18 and 12, and the inserted atom must be 6.22 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiMn6O4F8\n_chemical_formula_sum \"Li1 Mn6 O4 F8\"\n_cell_length_a 4.96618462\n_cell_length_b 7.95394579\n_cell_length_c 5.84797195\n_cell_angle_alpha 92.73156028999999\n_cell_angle_beta 91.94688431999998\n_cell_angle_gamma 88.24166634000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.024747999999999996 0.809191 0.350478 1.0000\n Mn Mn1 1.0 0.503029 0.007273000000000003 0.49849300000000013 1.0000\n Mn Mn2 1.0 0.569262 0.649095 0.20240200000000003 1.0000\n Mn Mn3 1.0 0.48997499999999994 0.335023 0.8107150000000001 1.0000\n Mn Mn4 1.0 0.903567 0.652357 0.73932 1.0000\n Mn Mn5 1.0 0.022012000000000007 0.333237 0.310173 1.0000\n Mn Mn6 1.0 0.0029200000000000077 0.9946009999999997 0.9777850000000002 1.0000\n O O1 1.0 0.821104 0.772089 0.038878 1.0000\n O O2 1.0 0.678677 0.7810009999999996 0.490936 1.0000\n O O3 1.0 0.6956150000000001 0.4300899999999998 0.07478 1.0000\n O O4 1.0 0.323369 0.22803199999999993 0.529964 1.0000\n F F1 1.0 0.789846 0.42360899999999985 0.5904660000000002 1.0000\n F F2 1.0 0.824118 0.09087099999999995 0.302888 1.0000\n F F3 1.0 0.681799 0.09961799999999996 0.799644 1.0000\n F F4 1.0 0.287871 0.557873 0.8264830000000001 1.0000\n F F5 1.0 0.311618 0.910741 0.204922 1.0000\n F F6 1.0 0.212275 0.578906 0.332905 1.0000\n F F7 1.0 0.198455 0.226093 0.010645000000000002 1.0000\n F F8 1.0 0.17362500000000003 0.8952979999999997 0.66854 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiMn6O4F8Os\n_chemical_formula_sum \"Li1 Mn6 O4 F8 Os1\"\n_cell_length_a 4.96618462\n_cell_length_b 7.95394579\n_cell_length_c 5.84797195\n_cell_angle_alpha 92.73156028999999\n_cell_angle_beta 91.94688431999998\n_cell_angle_gamma 88.24166634000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.024747999999999996 0.809191 0.350478 1.0000\n Mn Mn1 1.0 0.503029 0.007273000000000003 0.49849300000000013 1.0000\n Mn Mn2 1.0 0.569262 0.649095 0.20240200000000003 1.0000\n Mn Mn3 1.0 0.48997499999999994 0.335023 0.8107150000000001 1.0000\n Mn Mn4 1.0 0.903567 0.652357 0.73932 1.0000\n Mn Mn5 1.0 0.022012000000000007 0.333237 0.310173 1.0000\n Mn Mn6 1.0 0.0029200000000000077 0.9946009999999997 0.9777850000000002 1.0000\n O O1 1.0 0.821104 0.772089 0.038878 1.0000\n O O2 1.0 0.678677 0.7810009999999996 0.490936 1.0000\n O O3 1.0 0.6956150000000001 0.4300899999999998 0.07478 1.0000\n O O4 1.0 0.323369 0.22803199999999993 0.529964 1.0000\n F F1 1.0 0.789846 0.42360899999999985 0.5904660000000002 1.0000\n F F2 1.0 0.824118 0.09087099999999995 0.302888 1.0000\n F F3 1.0 0.681799 0.09961799999999996 0.799644 1.0000\n F F4 1.0 0.287871 0.557873 0.8264830000000001 1.0000\n F F5 1.0 0.311618 0.910741 0.204922 1.0000\n F F6 1.0 0.212275 0.578906 0.332905 1.0000\n F F7 1.0 0.198455 0.226093 0.010645000000000002 1.0000\n F F8 1.0 0.17362500000000003 0.8952979999999997 0.66854 1.0000\n Os Os1 1.0 0.7252430639999999 0.21314390399999988 0.35846710400000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21b38c7a-3eed-4ab8-bdf3-58192fdc8de5", "mp_id": "mp-532413", "action_prompt": "Insert a Kr atom in the line between atoms at indices 12 and 21, and the inserted atom must be 3.93 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li20B28S52\n_chemical_formula_sum \"Li20 B28 S52\"\n_cell_length_a 14.00007587\n_cell_length_b 14.00007587\n_cell_length_c 12.32493186\n_cell_angle_alpha 63.92220882000001\n_cell_angle_beta 63.92220882000001\n_cell_angle_gamma 103.0203757\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9670615499999998 0.6836968500000001 0.25981265 1.0000\n Li Li2 1.0 0.68369685 0.96706155 0.75981265 1.0000\n Li Li3 1.0 0.012039489999999977 0.019483040000000014 0.53113031 1.0000\n Li Li4 1.0 0.3205945700000001 0.8843324500000002 0.88923944 1.0000\n Li Li5 1.0 0.8843324499999999 0.32059457 0.38923944 1.0000\n Li Li6 1.0 0.4414496 0.22182322 0.59235929 1.0000\n Li Li7 1.0 0.22182322 0.44144960000000005 0.09235929 1.0000\n Li Li8 1.0 0.78258036 0.71947657 0.10255413 1.0000\n Li Li9 1.0 0.7194765699999999 0.7825803600000001 0.60255413 1.0000\n Li Li10 1.0 0.5517765899999998 0.04715510000000002 0.42992337 1.0000\n Li Li11 1.0 0.047155099999999985 0.55177659 0.92992337 1.0000\n Li Li12 1.0 0.29904131 0.22686367999999998 0.38737253 1.0000\n Li Li13 1.0 0.22686367999999998 0.29904131 0.88737253 1.0000\n Li Li14 1.0 0.7773955499999999 0.55209227 0.9204087699999999 1.0000\n Li Li15 1.0 0.55209227 0.7773955500000005 0.42040877 1.0000\n Li Li16 1.0 0.11503496 0.68656171 0.57986964 1.0000\n Li Li17 1.0 0.6865617099999997 0.11503496000000005 0.07986964 1.0000\n Li Li18 1.0 0.29769151000000005 0.02673882 0.25726785 1.0000\n Li Li19 1.0 0.026738820000000014 0.29769151 0.75726785 1.0000\n Li Li20 1.0 0.01948304 0.01203949 0.03113031 1.0000\n B B1 1.0 0.2518347 0.30624163 0.57766858 1.0000\n B B2 1.0 0.5465677699999998 0.79437215 0.13766508 1.0000\n B B3 1.0 0.2766100300000001 0.7278386900000005 0.24606014999999998 1.0000\n B B4 1.0 0.4758296199999999 0.5249415300000001 0.25101659 1.0000\n B B5 1.0 0.205306 0.45457372 0.36201774 1.0000\n B B6 1.0 0.6952690699999999 0.7476681799999999 0.9227139600000002 1.0000\n B B7 1.0 0.6830653399999996 0.43294882 0.52130338 1.0000\n B B8 1.0 0.4329488199999999 0.68306534 0.02130338 1.0000\n B B9 1.0 0.6179521 0.17147030999999996 0.63358274 1.0000\n B B10 1.0 0.17147030999999996 0.6179521000000002 0.13358274 1.0000\n B B11 1.0 0.16445668999999996 0.014737399999999975 0.74230586 1.0000\n B B12 1.0 0.08971032999999994 0.7446762399999999 0.9261905300000001 1.0000\n B B13 1.0 0.7446762399999999 0.08971032999999999 0.42619053 1.0000\n B B14 1.0 0.014737399999999989 0.16445668999999996 0.24230586 1.0000\n B B15 1.0 0.9849641399999998 0.8307574299999999 0.75862061 1.0000\n B B16 1.0 0.25686041 0.90822072 0.57893927 1.0000\n B B17 1.0 0.9082207199999996 0.2568604100000001 0.07893927 1.0000\n B B18 1.0 0.83075743 0.9849641400000001 0.25862061 1.0000\n B B19 1.0 0.83136646 0.38359445999999997 0.86396384 1.0000\n B B20 1.0 0.38359445999999986 0.83136646 0.36396384 1.0000\n B B21 1.0 0.5691464900000001 0.31534240000000013 0.9777312099999999 1.0000\n B B22 1.0 0.3153423999999998 0.5691464900000001 0.47773121 1.0000\n B B23 1.0 0.30624163 0.2518347 0.07766858 1.0000\n B B24 1.0 0.79437215 0.5465677700000001 0.63766508 1.0000\n B B25 1.0 0.5249415299999999 0.47582962 0.75101659 1.0000\n B B26 1.0 0.7278386899999996 0.27661003000000006 0.74606015 1.0000\n B B27 1.0 0.45457372 0.20530599999999993 0.86201774 1.0000\n B B28 1.0 0.74766818 0.6952690699999999 0.42271396 1.0000\n S S1 1.0 0.48357569999999983 0.6303759800000001 0.31245623 1.0000\n S S2 1.0 0.20487631999999995 0.5607219900000001 0.4233221 1.0000\n S S3 1.0 0.7120570799999999 0.8622764399999999 0.9701170000000001 1.0000\n S S4 1.0 0.13866543999999997 0.28908728999999994 0.52879058 1.0000\n S S5 1.0 0.4430981099999999 0.7959186000000001 0.07281159 1.0000\n S S6 1.0 0.17750906 0.73075887 0.181815 1.0000\n S S7 1.0 0.7307588699999998 0.17750906 0.681815 1.0000\n S S8 1.0 0.37027851000000006 0.5157629800000001 0.18937643 1.0000\n S S9 1.0 0.44921328999999993 0.10078524000000003 0.80295041 1.0000\n S S10 1.0 0.10078523999999997 0.44921328999999993 0.30295041 1.0000\n S S11 1.0 0.7483041599999997 0.59672049 0.35243733 1.0000\n S S12 1.0 0.5967204899999999 0.74830416 0.85243733 1.0000\n S S13 1.0 0.6800520099999998 0.33272194 0.4561791 1.0000\n S S14 1.0 0.20270186999999998 0.15153967000000007 0.75253639 1.0000\n S S15 1.0 0.33272194000000005 0.6800520100000003 0.9561791 1.0000\n S S16 1.0 0.12747503999999993 0.883413 0.9298910800000001 1.0000\n S S17 1.0 0.042971509999999984 0.59615104 0.10887715 1.0000\n S S18 1.0 0.59615104 0.04297151 0.60887715 1.0000\n S S19 1.0 0.8834129999999998 0.12747504000000004 0.42989108 1.0000\n S S20 1.0 0.15153967 0.20270187 0.25253639 1.0000\n S S21 1.0 0.41547867999999993 0.36276167 0.41314674 1.0000\n S S22 1.0 0.020777190000000032 0.9748646099999999 0.74972075 1.0000\n S S23 1.0 0.3627616699999999 0.41547868000000004 0.91314674 1.0000\n S S24 1.0 0.94064594 0.68896397 0.94149784 1.0000\n S S25 1.0 0.30856133 0.05821953000000001 0.56163237 1.0000\n S S26 1.0 0.2269157599999999 0.7741573700000001 0.75426328 1.0000\n S S27 1.0 0.77415737 0.22691576 0.25426328 1.0000\n S S28 1.0 0.6889639699999999 0.9406459400000001 0.44149784 1.0000\n S S29 1.0 0.05821953 0.30856133 0.06163236999999999 1.0000\n S S30 1.0 0.63880322 0.5857565100000002 0.09036797 1.0000\n S S31 1.0 0.97486461 0.020777190000000008 0.24972075 1.0000\n S S32 1.0 0.58575651 0.63880322 0.59036797 1.0000\n S S33 1.0 0.8482399200000001 0.7940845600000003 0.74766379 1.0000\n S S34 1.0 0.11935861999999996 0.8675686300000001 0.57273675 1.0000\n S S35 1.0 0.40351070999999983 0.9570444300000001 0.39332285 1.0000\n S S36 1.0 0.9570444300000001 0.40351071000000005 0.89332285 1.0000\n S S37 1.0 0.86756863 0.11935862 0.07273675 1.0000\n S S38 1.0 0.66888895 0.31590917000000013 0.0439063 1.0000\n S S39 1.0 0.7940845600000002 0.84823992 0.24766379 1.0000\n S S40 1.0 0.31590917 0.6688889500000003 0.5439063 1.0000\n S S41 1.0 0.4050593799999999 0.24921117000000012 0.14761049 1.0000\n S S42 1.0 0.24921117 0.40505938 0.64761049 1.0000\n S S43 1.0 0.89754784 0.5521425 0.69914773 1.0000\n S S44 1.0 0.5521425 0.89754784 0.19914773 1.0000\n S S45 1.0 0.6303759799999998 0.48357570000000005 0.81245623 1.0000\n S S46 1.0 0.2773917 0.8306819100000001 0.30526523 1.0000\n S S47 1.0 0.83068191 0.2773917 0.80526523 1.0000\n S S48 1.0 0.5607219899999997 0.20487632 0.9233221 1.0000\n S S49 1.0 0.86227644 0.71205708 0.47011699999999995 1.0000\n S S50 1.0 0.28908729 0.13866543999999997 0.02879058 1.0000\n S S51 1.0 0.7959186 0.44309811 0.57281159 1.0000\n S S52 1.0 0.51576298 0.37027850999999995 0.68937643 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li20B28S52Kr\n_chemical_formula_sum \"Li20 B28 S52 Kr1\"\n_cell_length_a 14.00007587\n_cell_length_b 14.00007587\n_cell_length_c 12.32493186\n_cell_angle_alpha 63.92220882000001\n_cell_angle_beta 63.92220882000001\n_cell_angle_gamma 103.0203757\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9670615499999998 0.6836968500000001 0.25981265 1.0000\n Li Li2 1.0 0.68369685 0.96706155 0.75981265 1.0000\n Li Li3 1.0 0.012039489999999977 0.019483040000000014 0.53113031 1.0000\n Li Li4 1.0 0.3205945700000001 0.8843324500000002 0.88923944 1.0000\n Li Li5 1.0 0.8843324499999999 0.32059457 0.38923944 1.0000\n Li Li6 1.0 0.4414496 0.22182322 0.59235929 1.0000\n Li Li7 1.0 0.22182322 0.44144960000000005 0.09235929 1.0000\n Li Li8 1.0 0.78258036 0.71947657 0.10255413 1.0000\n Li Li9 1.0 0.7194765699999999 0.7825803600000001 0.60255413 1.0000\n Li Li10 1.0 0.5517765899999998 0.04715510000000002 0.42992337 1.0000\n Li Li11 1.0 0.047155099999999985 0.55177659 0.92992337 1.0000\n Li Li12 1.0 0.29904131 0.22686367999999998 0.38737253 1.0000\n Li Li13 1.0 0.22686367999999998 0.29904131 0.88737253 1.0000\n Li Li14 1.0 0.7773955499999999 0.55209227 0.9204087699999999 1.0000\n Li Li15 1.0 0.55209227 0.7773955500000005 0.42040877 1.0000\n Li Li16 1.0 0.11503496 0.68656171 0.57986964 1.0000\n Li Li17 1.0 0.6865617099999997 0.11503496000000005 0.07986964 1.0000\n Li Li18 1.0 0.29769151000000005 0.02673882 0.25726785 1.0000\n Li Li19 1.0 0.026738820000000014 0.29769151 0.75726785 1.0000\n Li Li20 1.0 0.01948304 0.01203949 0.03113031 1.0000\n B B1 1.0 0.2518347 0.30624163 0.57766858 1.0000\n B B2 1.0 0.5465677699999998 0.79437215 0.13766508 1.0000\n B B3 1.0 0.2766100300000001 0.7278386900000005 0.24606014999999998 1.0000\n B B4 1.0 0.4758296199999999 0.5249415300000001 0.25101659 1.0000\n B B5 1.0 0.205306 0.45457372 0.36201774 1.0000\n B B6 1.0 0.6952690699999999 0.7476681799999999 0.9227139600000002 1.0000\n B B7 1.0 0.6830653399999996 0.43294882 0.52130338 1.0000\n B B8 1.0 0.4329488199999999 0.68306534 0.02130338 1.0000\n B B9 1.0 0.6179521 0.17147030999999996 0.63358274 1.0000\n B B10 1.0 0.17147030999999996 0.6179521000000002 0.13358274 1.0000\n B B11 1.0 0.16445668999999996 0.014737399999999975 0.74230586 1.0000\n B B12 1.0 0.08971032999999994 0.7446762399999999 0.9261905300000001 1.0000\n B B13 1.0 0.7446762399999999 0.08971032999999999 0.42619053 1.0000\n B B14 1.0 0.014737399999999989 0.16445668999999996 0.24230586 1.0000\n B B15 1.0 0.9849641399999998 0.8307574299999999 0.75862061 1.0000\n B B16 1.0 0.25686041 0.90822072 0.57893927 1.0000\n B B17 1.0 0.9082207199999996 0.2568604100000001 0.07893927 1.0000\n B B18 1.0 0.83075743 0.9849641400000001 0.25862061 1.0000\n B B19 1.0 0.83136646 0.38359445999999997 0.86396384 1.0000\n B B20 1.0 0.38359445999999986 0.83136646 0.36396384 1.0000\n B B21 1.0 0.5691464900000001 0.31534240000000013 0.9777312099999999 1.0000\n B B22 1.0 0.3153423999999998 0.5691464900000001 0.47773121 1.0000\n B B23 1.0 0.30624163 0.2518347 0.07766858 1.0000\n B B24 1.0 0.79437215 0.5465677700000001 0.63766508 1.0000\n B B25 1.0 0.5249415299999999 0.47582962 0.75101659 1.0000\n B B26 1.0 0.7278386899999996 0.27661003000000006 0.74606015 1.0000\n B B27 1.0 0.45457372 0.20530599999999993 0.86201774 1.0000\n B B28 1.0 0.74766818 0.6952690699999999 0.42271396 1.0000\n S S1 1.0 0.48357569999999983 0.6303759800000001 0.31245623 1.0000\n S S2 1.0 0.20487631999999995 0.5607219900000001 0.4233221 1.0000\n S S3 1.0 0.7120570799999999 0.8622764399999999 0.9701170000000001 1.0000\n S S4 1.0 0.13866543999999997 0.28908728999999994 0.52879058 1.0000\n S S5 1.0 0.4430981099999999 0.7959186000000001 0.07281159 1.0000\n S S6 1.0 0.17750906 0.73075887 0.181815 1.0000\n S S7 1.0 0.7307588699999998 0.17750906 0.681815 1.0000\n S S8 1.0 0.37027851000000006 0.5157629800000001 0.18937643 1.0000\n S S9 1.0 0.44921328999999993 0.10078524000000003 0.80295041 1.0000\n S S10 1.0 0.10078523999999997 0.44921328999999993 0.30295041 1.0000\n S S11 1.0 0.7483041599999997 0.59672049 0.35243733 1.0000\n S S12 1.0 0.5967204899999999 0.74830416 0.85243733 1.0000\n S S13 1.0 0.6800520099999998 0.33272194 0.4561791 1.0000\n S S14 1.0 0.20270186999999998 0.15153967000000007 0.75253639 1.0000\n S S15 1.0 0.33272194000000005 0.6800520100000003 0.9561791 1.0000\n S S16 1.0 0.12747503999999993 0.883413 0.9298910800000001 1.0000\n S S17 1.0 0.042971509999999984 0.59615104 0.10887715 1.0000\n S S18 1.0 0.59615104 0.04297151 0.60887715 1.0000\n S S19 1.0 0.8834129999999998 0.12747504000000004 0.42989108 1.0000\n S S20 1.0 0.15153967 0.20270187 0.25253639 1.0000\n S S21 1.0 0.41547867999999993 0.36276167 0.41314674 1.0000\n S S22 1.0 0.020777190000000032 0.9748646099999999 0.74972075 1.0000\n S S23 1.0 0.3627616699999999 0.41547868000000004 0.91314674 1.0000\n S S24 1.0 0.94064594 0.68896397 0.94149784 1.0000\n S S25 1.0 0.30856133 0.05821953000000001 0.56163237 1.0000\n S S26 1.0 0.2269157599999999 0.7741573700000001 0.75426328 1.0000\n S S27 1.0 0.77415737 0.22691576 0.25426328 1.0000\n S S28 1.0 0.6889639699999999 0.9406459400000001 0.44149784 1.0000\n S S29 1.0 0.05821953 0.30856133 0.06163236999999999 1.0000\n S S30 1.0 0.63880322 0.5857565100000002 0.09036797 1.0000\n S S31 1.0 0.97486461 0.020777190000000008 0.24972075 1.0000\n S S32 1.0 0.58575651 0.63880322 0.59036797 1.0000\n S S33 1.0 0.8482399200000001 0.7940845600000003 0.74766379 1.0000\n S S34 1.0 0.11935861999999996 0.8675686300000001 0.57273675 1.0000\n S S35 1.0 0.40351070999999983 0.9570444300000001 0.39332285 1.0000\n S S36 1.0 0.9570444300000001 0.40351071000000005 0.89332285 1.0000\n S S37 1.0 0.86756863 0.11935862 0.07273675 1.0000\n S S38 1.0 0.66888895 0.31590917000000013 0.0439063 1.0000\n S S39 1.0 0.7940845600000002 0.84823992 0.24766379 1.0000\n S S40 1.0 0.31590917 0.6688889500000003 0.5439063 1.0000\n S S41 1.0 0.4050593799999999 0.24921117000000012 0.14761049 1.0000\n S S42 1.0 0.24921117 0.40505938 0.64761049 1.0000\n S S43 1.0 0.89754784 0.5521425 0.69914773 1.0000\n S S44 1.0 0.5521425 0.89754784 0.19914773 1.0000\n S S45 1.0 0.6303759799999998 0.48357570000000005 0.81245623 1.0000\n S S46 1.0 0.2773917 0.8306819100000001 0.30526523 1.0000\n S S47 1.0 0.83068191 0.2773917 0.80526523 1.0000\n S S48 1.0 0.5607219899999997 0.20487632 0.9233221 1.0000\n S S49 1.0 0.86227644 0.71205708 0.47011699999999995 1.0000\n S S50 1.0 0.28908729 0.13866543999999997 0.02879058 1.0000\n S S51 1.0 0.7959186 0.44309811 0.57281159 1.0000\n S S52 1.0 0.51576298 0.37027850999999995 0.68937643 1.0000\n Kr Kr1 1.0 0.4103738276599998 0.58336121216 0.45704045370000007 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ad80377-a956-47dd-be24-702d7cadd956", "mp_id": "mp-769628", "action_prompt": "Insert a At atom in the line between atoms at indices 27 and 10, and the inserted atom must be 3.87 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V6Cr2O16\n_chemical_formula_sum \"Li8 V6 Cr2 O16\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V6Cr2O16At\n_chemical_formula_sum \"Li8 V6 Cr2 O16 At1\"\n_cell_length_a 5.17703722\n_cell_length_b 5.98331107\n_cell_length_c 10.782648249999998\n_cell_angle_alpha 106.02238287000002\n_cell_angle_beta 85.40813636999998\n_cell_angle_gamma 73.14908961\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0022719999999999602 0.12268100000000011 0.748699 1.0000\n Li Li2 1.0 0.00012899999999999975 0.00037000000000000005 0.001871 1.0000\n Li Li3 1.0 0.9983209999999999 0.252788 0.50089 1.0000\n Li Li4 1.0 0.0017029999999999808 0.372226 0.248892 1.0000\n Li Li5 1.0 0.9993559999999999 0.625148 0.748242 1.0000\n Li Li6 1.0 0.997803 0.502051 0.0015550000000000002 1.0000\n Li Li7 1.0 0.0006629999999999464 0.7477770000000001 0.501449 1.0000\n Li Li8 1.0 0.9997089999999998 0.8769590000000002 0.24842000000000003 1.0000\n V V1 1.0 0.49867499999999987 0.06282799999999997 0.874912 1.0000\n V V2 1.0 0.5002989999999999 0.18677600000000016 0.624748 1.0000\n V V3 1.0 0.5000789999999999 0.31244900000000003 0.374996 1.0000\n V V4 1.0 0.5012629999999999 0.562196 0.875098 1.0000\n V V5 1.0 0.4997019999999999 0.43825400000000003 0.125263 1.0000\n V V6 1.0 0.5000469999999998 0.8124490000000001 0.374986 1.0000\n Cr Cr1 1.0 0.50102 0.685452 0.624883 1.0000\n Cr Cr2 1.0 0.49908699999999995 0.9395390000000002 0.12513000000000002 1.0000\n O O1 1.0 0.271878 0.09132300000000002 0.308935 1.0000\n O O2 1.0 0.727994 0.03690800000000001 0.439063 1.0000\n O O3 1.0 0.2706519999999998 0.33857500000000007 0.8100620000000001 1.0000\n O O4 1.0 0.7293569999999999 0.28629600000000016 0.9399750000000001 1.0000\n O O5 1.0 0.7271469999999999 0.16183 0.18681700000000004 1.0000\n O O6 1.0 0.270314 0.21022000000000002 0.060639 1.0000\n O O7 1.0 0.272912 0.463126 0.563184 1.0000\n O O8 1.0 0.7295429999999999 0.415 0.689469 1.0000\n O O9 1.0 0.272089 0.588013 0.310935 1.0000\n O O10 1.0 0.7281269999999997 0.53363 0.44105 1.0000\n O O11 1.0 0.2741129999999999 0.8366200000000003 0.8095570000000001 1.0000\n O O12 1.0 0.7257159999999999 0.7885290000000003 0.940409 1.0000\n O O13 1.0 0.27325199999999983 0.7138760000000002 0.062432 1.0000\n O O14 1.0 0.27262499999999995 0.9556550000000001 0.559195 1.0000\n O O15 1.0 0.727404 0.6692910000000002 0.190738 1.0000\n O O16 1.0 0.726745 0.911161 0.687508 1.0000\n At At1 1.0 0.587851793 0.4976441200000001 0.594941657 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "33c87277-08ef-4c3d-aa99-6679c4c4c8ea", "mp_id": "mp-1041645", "action_prompt": "Insert a C atom in the line between atoms at indices 9 and 19, and the inserted atom must be 5.70 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2Sb2W4O16\n_chemical_formula_sum \"Al2 Sb2 W4 O16\"\n_cell_length_a 5.627521\n_cell_length_b 5.198103\n_cell_length_c 10.68662032\n_cell_angle_alpha 60.811312539999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.666123 0.49999999999999983 0.25 1.0000\n Al Al2 1.0 0.333877 0.5000000000000001 0.7499999999999999 1.0000\n Sb Sb1 1.0 0.361566 0.0 0.25 1.0000\n Sb Sb2 1.0 0.638434 8.543293771786797e-17 0.7499999999999999 1.0000\n W W1 1.0 0.158129 0.75486 0.001602 1.0000\n W W2 1.0 0.158129 0.24514000000000002 0.498398 1.0000\n W W3 1.0 0.841871 0.2451400000000001 0.9983979999999999 1.0000\n W W4 1.0 0.841871 0.75486 0.501602 1.0000\n O O1 1.0 0.400303 0.22375399999999995 0.359764 1.0000\n O O2 1.0 0.400303 0.7762459999999999 0.140236 1.0000\n O O3 1.0 0.5996970000000001 0.7762460000000001 0.640236 1.0000\n O O4 1.0 0.5996970000000001 0.22375400000000004 0.859764 1.0000\n O O5 1.0 0.879273 0.7119580000000002 0.8815519999999999 1.0000\n O O6 1.0 0.879273 0.2880420000000001 0.618448 1.0000\n O O7 1.0 0.12072700000000001 0.28804199999999996 0.11844799999999998 1.0000\n O O8 1.0 0.12072700000000001 0.7119580000000001 0.381552 1.0000\n O O9 1.0 0.621013 0.7069849999999998 0.360342 1.0000\n O O10 1.0 0.621013 0.293015 0.139658 1.0000\n O O11 1.0 0.378987 0.2930150000000001 0.639658 1.0000\n O O12 1.0 0.378987 0.7069850000000001 0.860342 1.0000\n O O13 1.0 0.8843220000000002 0.21553199999999992 0.378274 1.0000\n O O14 1.0 0.11567800000000002 0.7844679999999999 0.621726 1.0000\n O O15 1.0 0.8843220000000002 0.7844679999999999 0.12172599999999999 1.0000\n O O16 1.0 0.11567800000000002 0.21553199999999997 0.878274 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2Sb2W4O16C\n_chemical_formula_sum \"Al2 Sb2 W4 O16 C1\"\n_cell_length_a 5.627521\n_cell_length_b 5.198103\n_cell_length_c 10.68662032\n_cell_angle_alpha 60.811312539999996\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.666123 0.49999999999999983 0.25 1.0000\n Al Al2 1.0 0.333877 0.5000000000000001 0.7499999999999999 1.0000\n Sb Sb1 1.0 0.361566 0.0 0.25 1.0000\n Sb Sb2 1.0 0.638434 8.543293771786797e-17 0.7499999999999999 1.0000\n W W1 1.0 0.158129 0.75486 0.001602 1.0000\n W W2 1.0 0.158129 0.24514000000000002 0.498398 1.0000\n W W3 1.0 0.841871 0.2451400000000001 0.9983979999999999 1.0000\n W W4 1.0 0.841871 0.75486 0.501602 1.0000\n O O1 1.0 0.400303 0.22375399999999995 0.359764 1.0000\n O O2 1.0 0.400303 0.7762459999999999 0.140236 1.0000\n O O3 1.0 0.5996970000000001 0.7762460000000001 0.640236 1.0000\n O O4 1.0 0.5996970000000001 0.22375400000000004 0.859764 1.0000\n O O5 1.0 0.879273 0.7119580000000002 0.8815519999999999 1.0000\n O O6 1.0 0.879273 0.2880420000000001 0.618448 1.0000\n O O7 1.0 0.12072700000000001 0.28804199999999996 0.11844799999999998 1.0000\n O O8 1.0 0.12072700000000001 0.7119580000000001 0.381552 1.0000\n O O9 1.0 0.621013 0.7069849999999998 0.360342 1.0000\n O O10 1.0 0.621013 0.293015 0.139658 1.0000\n O O11 1.0 0.378987 0.2930150000000001 0.639658 1.0000\n O O12 1.0 0.378987 0.7069850000000001 0.860342 1.0000\n O O13 1.0 0.8843220000000002 0.21553199999999992 0.378274 1.0000\n O O14 1.0 0.11567800000000002 0.7844679999999999 0.621726 1.0000\n O O15 1.0 0.8843220000000002 0.7844679999999999 0.12172599999999999 1.0000\n O O16 1.0 0.11567800000000002 0.21553199999999997 0.878274 1.0000\n C C1 1.0 0.38416678800000004 0.7238154230000001 0.685356242 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a583112d-33b6-4e35-88b8-b3f554c9d60e", "mp_id": "mp-1032153", "action_prompt": "Insert a F atom in the line between atoms at indices 14 and 4, and the inserted atom must be 1.39 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg6CoCuO8\n_chemical_formula_sum \"Mg6 Co1 Cu1 O8\"\n_cell_length_a 8.61077705\n_cell_length_b 4.20526714\n_cell_length_c 4.20526714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25202353 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74797647 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25202353 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74797647 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.2705828 0.0 0.0 1.0000\n O O2 1.0 0.7294172 0.0 0.0 1.0000\n O O3 1.0 0.24933401000000002 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75066599 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg6CoCuO8F\n_chemical_formula_sum \"Mg6 Co1 Cu1 O8 F1\"\n_cell_length_a 8.61077705\n_cell_length_b 4.20526714\n_cell_length_c 4.20526714\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg3 1.0 0.25202353 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.74797647 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.25202353 0.4999999999999999 0.0 1.0000\n Mg Mg6 1.0 0.74797647 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Cu Cu1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.2705828 0.0 0.0 1.0000\n O O2 1.0 0.7294172 0.0 0.0 1.0000\n O O3 1.0 0.24933401000000002 0.4999999999999999 0.4999999999999999 1.0000\n O O4 1.0 0.75066599 0.4999999999999999 0.4999999999999999 1.0000\n O O5 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O7 1.0 0.0 0.4999999999999999 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n F F1 1.0 0.16179910626 0.4999999999999999 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3e1efa5-72a7-406d-a77a-70f12c070952", "mp_id": "mp-1235662", "action_prompt": "Insert a Fr atom in the line between atoms at indices 7 and 0, and the inserted atom must be 2.86 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiY2Fe4O8\n_chemical_formula_sum \"Li1 Y2 Fe4 O8\"\n_cell_length_a 6.61056329\n_cell_length_b 6.12583557\n_cell_length_c 6.60887279\n_cell_angle_alpha 62.55811515\n_cell_angle_beta 57.31319605\n_cell_angle_gamma 62.44010105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8591080000000002 0.41273099999999996 0.862942 1.0000\n Y Y1 1.0 0.597592 0.651961 0.596727 1.0000\n Y Y2 1.0 0.37659799999999993 0.356781 0.378789 1.0000\n Fe Fe1 1.0 0.040358000000000026 0.482628 0.03951 1.0000\n Fe Fe2 1.0 0.02984599999999996 0.9619559999999999 0.030092000000000004 1.0000\n Fe Fe3 1.0 0.5123229999999999 0.994895 0.990064 1.0000\n Fe Fe4 1.0 0.989253 0.9954719999999999 0.512381 1.0000\n O O1 1.0 0.19456199999999998 0.7817759999999999 0.7671430000000001 1.0000\n O O2 1.0 0.21804900000000002 0.24126299999999998 0.789937 1.0000\n O O3 1.0 0.22908199999999992 0.763784 0.228911 1.0000\n O O4 1.0 0.24498499999999995 0.20970200000000003 0.246087 1.0000\n O O5 1.0 0.767987 0.781351 0.19387 1.0000\n O O6 1.0 0.787861 0.24084599999999998 0.22038100000000002 1.0000\n O O7 1.0 0.7549670000000002 0.2559449999999999 0.756472 1.0000\n O O8 1.0 0.7411780000000001 0.775157 0.740861 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiY2Fe4O8Fr\n_chemical_formula_sum \"Li1 Y2 Fe4 O8 Fr1\"\n_cell_length_a 6.61056329\n_cell_length_b 6.12583557\n_cell_length_c 6.60887279\n_cell_angle_alpha 62.55811515\n_cell_angle_beta 57.31319605\n_cell_angle_gamma 62.44010105\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.8591080000000002 0.41273099999999996 0.862942 1.0000\n Y Y1 1.0 0.597592 0.651961 0.596727 1.0000\n Y Y2 1.0 0.37659799999999993 0.356781 0.378789 1.0000\n Fe Fe1 1.0 0.040358000000000026 0.482628 0.03951 1.0000\n Fe Fe2 1.0 0.02984599999999996 0.9619559999999999 0.030092000000000004 1.0000\n Fe Fe3 1.0 0.5123229999999999 0.994895 0.990064 1.0000\n Fe Fe4 1.0 0.989253 0.9954719999999999 0.512381 1.0000\n O O1 1.0 0.19456199999999998 0.7817759999999999 0.7671430000000001 1.0000\n O O2 1.0 0.21804900000000002 0.24126299999999998 0.789937 1.0000\n O O3 1.0 0.22908199999999992 0.763784 0.228911 1.0000\n O O4 1.0 0.24498499999999995 0.20970200000000003 0.246087 1.0000\n O O5 1.0 0.767987 0.781351 0.19387 1.0000\n O O6 1.0 0.787861 0.24084599999999998 0.22038100000000002 1.0000\n O O7 1.0 0.7549670000000002 0.2559449999999999 0.756472 1.0000\n O O8 1.0 0.7411780000000001 0.775157 0.740861 1.0000\n Fr Fr1 1.0 0.6517696479999999 0.5278730399999999 0.833052712 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "97244b68-87e0-4aec-9596-b657b9a7e5cf", "mp_id": "mp-1215797", "action_prompt": "Insert a Ra atom in the line between atoms at indices 17 and 10, and the inserted atom must be 0.52 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Cu10Sb4S13\n_chemical_formula_sum \"Zn2 Cu10 Sb4 S13\"\n_cell_length_a 9.03952655\n_cell_length_b 9.03952655\n_cell_length_c 9.03952655\n_cell_angle_alpha 109.77039132999998\n_cell_angle_beta 109.77039133\n_cell_angle_gamma 108.87452198999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.773872 0.773872 0.0 1.0000\n Zn Zn2 1.0 0.22612799999999997 0.22612799999999994 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999998 0.7533689999999998 0.253369 1.0000\n Cu Cu2 1.0 0.246631 0.4999999999999999 0.746631 1.0000\n Cu Cu3 1.0 0.75 0.24999999999999994 0.4999999999999998 1.0000\n Cu Cu4 1.0 0.753369 0.4999999999999999 0.253369 1.0000\n Cu Cu5 1.0 0.4999999999999999 0.246631 0.746631 1.0000\n Cu Cu6 1.0 0.24999999999999983 0.7499999999999998 0.4999999999999998 1.0000\n Cu Cu7 1.0 0.9999999999999998 0.7760509999999999 0.7760509999999997 1.0000\n Cu Cu8 1.0 0.7760509999999999 0.0 0.7760509999999997 1.0000\n Cu Cu9 1.0 6.140935692174922e-17 0.223949 0.22394899999999993 1.0000\n Cu Cu10 1.0 0.22394899999999993 3.893941354801461e-17 0.22394899999999993 1.0000\n Sb Sb1 1.0 0.466846 0.46684599999999987 0.4610159999999998 1.0000\n Sb Sb2 1.0 0.005830000000000008 0.0058300000000000105 0.538984 1.0000\n Sb Sb3 1.0 0.9941699999999999 0.533154 0.0 1.0000\n Sb Sb4 1.0 0.5331539999999999 0.9941700000000001 0.0 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.512308 0.512308 0.76447 1.0000\n S S3 1.0 0.7709089999999998 0.519629 0.521281 1.0000\n S S4 1.0 0.519629 0.770909 0.521281 1.0000\n S S5 1.0 0.747838 0.7478379999999997 0.2355299999999999 1.0000\n S S6 1.0 0.998348 0.24962799999999996 0.4787189999999999 1.0000\n S S7 1.0 0.24962799999999996 0.998348 0.4787189999999999 1.0000\n S S8 1.0 0.252162 0.48769199999999996 0.0 1.0000\n S S9 1.0 0.0016519999999999315 0.48037099999999994 0.25127999999999984 1.0000\n S S10 1.0 0.750372 0.22909099999999988 0.7487199999999998 1.0000\n S S11 1.0 0.487692 0.252162 0.0 1.0000\n S S12 1.0 0.2290909999999999 0.7503719999999999 0.7487199999999998 1.0000\n S S13 1.0 0.48037099999999994 0.0016519999999999265 0.25127999999999984 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Cu10Sb4S13Ra\n_chemical_formula_sum \"Zn2 Cu10 Sb4 S13 Ra1\"\n_cell_length_a 9.03952655\n_cell_length_b 9.03952655\n_cell_length_c 9.03952655\n_cell_angle_alpha 109.77039132999998\n_cell_angle_beta 109.77039133\n_cell_angle_gamma 108.87452198999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.773872 0.773872 0.0 1.0000\n Zn Zn2 1.0 0.22612799999999997 0.22612799999999994 0.0 1.0000\n Cu Cu1 1.0 0.4999999999999998 0.7533689999999998 0.253369 1.0000\n Cu Cu2 1.0 0.246631 0.4999999999999999 0.746631 1.0000\n Cu Cu3 1.0 0.75 0.24999999999999994 0.4999999999999998 1.0000\n Cu Cu4 1.0 0.753369 0.4999999999999999 0.253369 1.0000\n Cu Cu5 1.0 0.4999999999999999 0.246631 0.746631 1.0000\n Cu Cu6 1.0 0.24999999999999983 0.7499999999999998 0.4999999999999998 1.0000\n Cu Cu7 1.0 0.9999999999999998 0.7760509999999999 0.7760509999999997 1.0000\n Cu Cu8 1.0 0.7760509999999999 0.0 0.7760509999999997 1.0000\n Cu Cu9 1.0 6.140935692174922e-17 0.223949 0.22394899999999993 1.0000\n Cu Cu10 1.0 0.22394899999999993 3.893941354801461e-17 0.22394899999999993 1.0000\n Sb Sb1 1.0 0.466846 0.46684599999999987 0.4610159999999998 1.0000\n Sb Sb2 1.0 0.005830000000000008 0.0058300000000000105 0.538984 1.0000\n Sb Sb3 1.0 0.9941699999999999 0.533154 0.0 1.0000\n Sb Sb4 1.0 0.5331539999999999 0.9941700000000001 0.0 1.0000\n S S1 1.0 0.0 0.0 0.0 1.0000\n S S2 1.0 0.512308 0.512308 0.76447 1.0000\n S S3 1.0 0.7709089999999998 0.519629 0.521281 1.0000\n S S4 1.0 0.519629 0.770909 0.521281 1.0000\n S S5 1.0 0.747838 0.7478379999999997 0.2355299999999999 1.0000\n S S6 1.0 0.998348 0.24962799999999996 0.4787189999999999 1.0000\n S S7 1.0 0.24962799999999996 0.998348 0.4787189999999999 1.0000\n S S8 1.0 0.252162 0.48769199999999996 0.0 1.0000\n S S9 1.0 0.0016519999999999315 0.48037099999999994 0.25127999999999984 1.0000\n S S10 1.0 0.750372 0.22909099999999988 0.7487199999999998 1.0000\n S S11 1.0 0.487692 0.252162 0.0 1.0000\n S S12 1.0 0.2290909999999999 0.7503719999999999 0.7487199999999998 1.0000\n S S13 1.0 0.48037099999999994 0.0016519999999999265 0.25127999999999984 1.0000\n Ra Ra1 1.0 0.4533925799999998 0.4791467149999999 0.7023100849999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "821714ef-a5ad-452c-80e9-16e58179f429", "mp_id": "mp-1193732", "action_prompt": "Insert a Sg atom in the line between atoms at indices 0 and 5, and the inserted atom must be 4.16 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Te4Pd2Pb4Cl4O12\n_chemical_formula_sum \"Te4 Pd2 Pb4 Cl4 O12\"\n_cell_length_a 5.554361\n_cell_length_b 8.317594\n_cell_length_c 13.30471562\n_cell_angle_alpha 56.04954906\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.014144 0.7782890000000002 0.9914029999999999 1.0000\n Te Te2 1.0 0.514144 0.22171099999999996 0.508597 1.0000\n Te Te3 1.0 0.985856 0.221711 0.008597 1.0000\n Te Te4 1.0 0.485856 0.7782889999999999 0.491403 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pd Pd2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.540587 0.1519700000000001 0.8028759999999999 1.0000\n Pb Pb2 1.0 0.040587 0.84803 0.697124 1.0000\n Pb Pb3 1.0 0.459413 0.8480300000000001 0.19712399999999997 1.0000\n Pb Pb4 1.0 0.9594130000000001 0.15197 0.302876 1.0000\n Cl Cl1 1.0 0.07941 0.45384 0.685314 1.0000\n Cl Cl2 1.0 0.57941 0.5461600000000001 0.814686 1.0000\n Cl Cl3 1.0 0.9205899999999999 0.54616 0.314686 1.0000\n Cl Cl4 1.0 0.4205900000000001 0.45384 0.185314 1.0000\n O O1 1.0 0.855529 0.9323799999999999 0.838443 1.0000\n O O2 1.0 0.355529 0.06761999999999996 0.661557 1.0000\n O O3 1.0 0.144471 0.06761999999999999 0.161557 1.0000\n O O4 1.0 0.644471 0.93238 0.338443 1.0000\n O O5 1.0 0.204168 0.669813 0.9218639999999999 1.0000\n O O6 1.0 0.704168 0.33018699999999995 0.578136 1.0000\n O O7 1.0 0.795832 0.330187 0.078136 1.0000\n O O8 1.0 0.295832 0.669813 0.421864 1.0000\n O O9 1.0 0.24814499999999998 0.956407 0.97791 1.0000\n O O10 1.0 0.748145 0.04359299999999999 0.52209 1.0000\n O O11 1.0 0.751855 0.04359300000000001 0.02209 1.0000\n O O12 1.0 0.251855 0.956407 0.47791 1.0000\n", "output": "data_image0\n_chemical_formula_structural Te4Pd2Pb4Cl4O12Sg\n_chemical_formula_sum \"Te4 Pd2 Pb4 Cl4 O12 Sg1\"\n_cell_length_a 5.554361\n_cell_length_b 8.317594\n_cell_length_c 13.30471562\n_cell_angle_alpha 56.04954906\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0 0.014144 0.7782890000000002 0.9914029999999999 1.0000\n Te Te2 1.0 0.514144 0.22171099999999996 0.508597 1.0000\n Te Te3 1.0 0.985856 0.221711 0.008597 1.0000\n Te Te4 1.0 0.485856 0.7782889999999999 0.491403 1.0000\n Pd Pd1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Pd Pd2 1.0 0.0 0.5 0.4999999999999999 1.0000\n Pb Pb1 1.0 0.540587 0.1519700000000001 0.8028759999999999 1.0000\n Pb Pb2 1.0 0.040587 0.84803 0.697124 1.0000\n Pb Pb3 1.0 0.459413 0.8480300000000001 0.19712399999999997 1.0000\n Pb Pb4 1.0 0.9594130000000001 0.15197 0.302876 1.0000\n Cl Cl1 1.0 0.07941 0.45384 0.685314 1.0000\n Cl Cl2 1.0 0.57941 0.5461600000000001 0.814686 1.0000\n Cl Cl3 1.0 0.9205899999999999 0.54616 0.314686 1.0000\n Cl Cl4 1.0 0.4205900000000001 0.45384 0.185314 1.0000\n O O1 1.0 0.855529 0.9323799999999999 0.838443 1.0000\n O O2 1.0 0.355529 0.06761999999999996 0.661557 1.0000\n O O3 1.0 0.144471 0.06761999999999999 0.161557 1.0000\n O O4 1.0 0.644471 0.93238 0.338443 1.0000\n O O5 1.0 0.204168 0.669813 0.9218639999999999 1.0000\n O O6 1.0 0.704168 0.33018699999999995 0.578136 1.0000\n O O7 1.0 0.795832 0.330187 0.078136 1.0000\n O O8 1.0 0.295832 0.669813 0.421864 1.0000\n O O9 1.0 0.24814499999999998 0.956407 0.97791 1.0000\n O O10 1.0 0.748145 0.04359299999999999 0.52209 1.0000\n O O11 1.0 0.751855 0.04359300000000001 0.02209 1.0000\n O O12 1.0 0.251855 0.956407 0.47791 1.0000\n Sg Sg1 1.0 0.006845695999999999 0.6346918760000001 0.7378390519999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "59467ef9-1fc9-41f5-b581-e3514ecb9d69", "mp_id": "mp-7593", "action_prompt": "Insert a Cm atom in the line between atoms at indices 3 and 8, and the inserted atom must be 1.54 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb4Li4F8\n_chemical_formula_sum \"Rb4 Li4 F8\"\n_cell_length_a 6.24092878\n_cell_length_b 6.24092878\n_cell_length_c 7.78676897\n_cell_angle_alpha 87.14777964999999\n_cell_angle_beta 87.14777964999999\n_cell_angle_gamma 124.97890619999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.14108323000000003 0.32301687 0.56822507 1.0000\n Rb Rb2 1.0 0.67698313 0.85891677 0.93177493 1.0000\n Rb Rb3 1.0 0.8589167700000002 0.67698313 0.43177493000000017 1.0000\n Rb Rb4 1.0 0.32301687000000007 0.14108323 0.06822507 1.0000\n Li Li1 1.0 0.04352676 0.44126861 0.13945163 1.0000\n Li Li2 1.0 0.95647324 0.55873139 0.86054837 1.0000\n Li Li3 1.0 0.44126861 0.04352676 0.63945163 1.0000\n Li Li4 1.0 0.5587313900000002 0.95647324 0.36054837 1.0000\n F F1 1.0 0.88574395 0.11425605 0.25 1.0000\n F F2 1.0 0.68781699 0.31218301 0.75 1.0000\n F F3 1.0 0.11425605000000001 0.88574395 0.75 1.0000\n F F4 1.0 0.31218301000000015 0.68781699 0.25 1.0000\n F F5 1.0 0.43095950000000005 0.15240514 0.41653433 1.0000\n F F6 1.0 0.84759486 0.5690405 0.08346567 1.0000\n F F7 1.0 0.5690405000000001 0.84759486 0.58346567 1.0000\n F F8 1.0 0.15240514000000002 0.4309595 0.9165343300000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb4Li4F8Cm\n_chemical_formula_sum \"Rb4 Li4 F8 Cm1\"\n_cell_length_a 6.24092878\n_cell_length_b 6.24092878\n_cell_length_c 7.78676897\n_cell_angle_alpha 87.14777964999999\n_cell_angle_beta 87.14777964999999\n_cell_angle_gamma 124.97890619999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.14108323000000003 0.32301687 0.56822507 1.0000\n Rb Rb2 1.0 0.67698313 0.85891677 0.93177493 1.0000\n Rb Rb3 1.0 0.8589167700000002 0.67698313 0.43177493000000017 1.0000\n Rb Rb4 1.0 0.32301687000000007 0.14108323 0.06822507 1.0000\n Li Li1 1.0 0.04352676 0.44126861 0.13945163 1.0000\n Li Li2 1.0 0.95647324 0.55873139 0.86054837 1.0000\n Li Li3 1.0 0.44126861 0.04352676 0.63945163 1.0000\n Li Li4 1.0 0.5587313900000002 0.95647324 0.36054837 1.0000\n F F1 1.0 0.88574395 0.11425605 0.25 1.0000\n F F2 1.0 0.68781699 0.31218301 0.75 1.0000\n F F3 1.0 0.11425605000000001 0.88574395 0.75 1.0000\n F F4 1.0 0.31218301000000015 0.68781699 0.25 1.0000\n F F5 1.0 0.43095950000000005 0.15240514 0.41653433 1.0000\n F F6 1.0 0.84759486 0.5690405 0.08346567 1.0000\n F F7 1.0 0.5690405000000001 0.84759486 0.58346567 1.0000\n F F8 1.0 0.15240514000000002 0.4309595 0.9165343300000001 1.0000\n Cm Cm1 1.0 0.5436058853600001 0.13056697543999998 0.13948084255999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83879e38-97df-486f-b7b9-a0441e487f8c", "mp_id": "mp-26088", "action_prompt": "Insert a Fr atom in the line between atoms at indices 58 and 43, and the inserted atom must be 2.56 angstrom from atom at 58 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Co8P12O48\n_chemical_formula_sum \"Li4 Co8 P12 O48\"\n_cell_length_a 8.675564\n_cell_length_b 8.589091\n_cell_length_c 12.099115949999998\n_cell_angle_alpha 89.42846360999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.778246 0.797786 0.182288 1.0000\n Li Li2 1.0 0.221754 0.202214 0.817712 1.0000\n Li Li3 1.0 0.721754 0.297786 0.682288 1.0000\n Li Li4 1.0 0.278246 0.702214 0.317712 1.0000\n Co Co1 1.0 0.472985 0.24982599999999996 0.379596 1.0000\n Co Co2 1.0 0.972985 0.250174 0.120404 1.0000\n Co Co3 1.0 0.04001399999999999 0.247424 0.608738 1.0000\n Co Co4 1.0 0.540014 0.252576 0.891262 1.0000\n Co Co5 1.0 0.459986 0.747424 0.108738 1.0000\n Co Co6 1.0 0.959986 0.752576 0.391262 1.0000\n Co Co7 1.0 0.027015 0.749826 0.8795959999999999 1.0000\n Co Co8 1.0 0.527015 0.750174 0.620404 1.0000\n P P1 1.0 0.883457 0.6040919999999999 0.647194 1.0000\n P P2 1.0 0.7496379999999999 0.534672 0.006118 1.0000\n P P3 1.0 0.605761 0.610169 0.35503499999999993 1.0000\n P P4 1.0 0.250362 0.465328 0.9938819999999999 1.0000\n P P5 1.0 0.11654299999999998 0.395908 0.35280600000000006 1.0000\n P P6 1.0 0.394239 0.389831 0.644965 1.0000\n P P7 1.0 0.894239 0.110169 0.855035 1.0000\n P P8 1.0 0.6165429999999998 0.104092 0.147194 1.0000\n P P9 1.0 0.24963799999999997 0.9653280000000001 0.493882 1.0000\n P P10 1.0 0.383457 0.895908 0.8528059999999998 1.0000\n P P11 1.0 0.105761 0.889831 0.144965 1.0000\n P P12 1.0 0.750362 0.034672 0.506118 1.0000\n O O1 1.0 0.551076 0.682494 0.463553 1.0000\n O O2 1.0 0.635328 0.108321 0.423448 1.0000\n O O3 1.0 0.576325 0.149652 0.026107999999999996 1.0000\n O O4 1.0 0.013414 0.155403 0.764707 1.0000\n O O5 1.0 0.790904 0.130867 0.16668099999999997 1.0000\n O O6 1.0 0.329017 0.071776 0.40876699999999994 1.0000\n O O7 1.0 0.11350799999999996 0.06918 0.133343 1.0000\n O O8 1.0 0.13065999999999997 0.056101 0.562935 1.0000\n O O9 1.0 0.8693399999999998 0.9438990000000002 0.437065 1.0000\n O O10 1.0 0.886492 0.93082 0.8666569999999999 1.0000\n O O11 1.0 0.670983 0.9282239999999999 0.591233 1.0000\n O O12 1.0 0.58856 0.928158 0.16562999999999997 1.0000\n O O13 1.0 0.364672 0.8916790000000001 0.576552 1.0000\n O O14 1.0 0.209096 0.869133 0.833319 1.0000\n O O15 1.0 0.423675 0.850348 0.9738920000000001 1.0000\n O O16 1.0 0.9865860000000001 0.844597 0.235293 1.0000\n O O17 1.0 0.17214 0.831144 0.429871 1.0000\n O O18 1.0 0.2658799999999999 0.826526 0.179799 1.0000\n O O19 1.0 0.051076 0.817506 0.036447 1.0000\n O O20 1.0 0.4863819999999999 0.800434 0.775733 1.0000\n O O21 1.0 0.9863819999999999 0.699566 0.724267 1.0000\n O O22 1.0 0.41144 0.071842 0.8343700000000001 1.0000\n O O23 1.0 0.76588 0.673474 0.320201 1.0000\n O O24 1.0 0.67214 0.668856 0.070129 1.0000\n O O25 1.0 0.486586 0.655403 0.264707 1.0000\n O O26 1.0 0.923675 0.649652 0.526108 1.0000\n O O27 1.0 0.709096 0.630867 0.666681 1.0000\n O O28 1.0 0.8646719999999998 0.608321 0.9234479999999999 1.0000\n O O29 1.0 0.170983 0.571776 0.908767 1.0000\n O O30 1.0 0.386492 0.56918 0.633343 1.0000\n O O31 1.0 0.08856 0.571842 0.33437 1.0000\n O O32 1.0 0.36934 0.556101 0.062935 1.0000\n O O33 1.0 0.63066 0.443899 0.937065 1.0000\n O O34 1.0 0.91144 0.428158 0.6656299999999999 1.0000\n O O35 1.0 0.6135079999999998 0.43082 0.366657 1.0000\n O O36 1.0 0.829017 0.428224 0.091233 1.0000\n O O37 1.0 0.135328 0.391679 0.076552 1.0000\n O O38 1.0 0.290904 0.369133 0.3333189999999999 1.0000\n O O39 1.0 0.076325 0.350348 0.473892 1.0000\n O O40 1.0 0.513414 0.344597 0.735293 1.0000\n O O41 1.0 0.32786 0.331144 0.929871 1.0000\n O O42 1.0 0.23412000000000002 0.326526 0.679799 1.0000\n O O43 1.0 0.82786 0.168856 0.570129 1.0000\n O O44 1.0 0.013618 0.300434 0.275733 1.0000\n O O45 1.0 0.513618 0.199566 0.224267 1.0000\n O O46 1.0 0.9489239999999999 0.182494 0.963553 1.0000\n O O47 1.0 0.73412 0.173474 0.8202009999999998 1.0000\n O O48 1.0 0.448924 0.317506 0.536447 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Co8P12O48Fr\n_chemical_formula_sum \"Li4 Co8 P12 O48 Fr1\"\n_cell_length_a 8.675564\n_cell_length_b 8.589091\n_cell_length_c 12.099115949999998\n_cell_angle_alpha 89.42846360999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.778246 0.797786 0.182288 1.0000\n Li Li2 1.0 0.221754 0.202214 0.817712 1.0000\n Li Li3 1.0 0.721754 0.297786 0.682288 1.0000\n Li Li4 1.0 0.278246 0.702214 0.317712 1.0000\n Co Co1 1.0 0.472985 0.24982599999999996 0.379596 1.0000\n Co Co2 1.0 0.972985 0.250174 0.120404 1.0000\n Co Co3 1.0 0.04001399999999999 0.247424 0.608738 1.0000\n Co Co4 1.0 0.540014 0.252576 0.891262 1.0000\n Co Co5 1.0 0.459986 0.747424 0.108738 1.0000\n Co Co6 1.0 0.959986 0.752576 0.391262 1.0000\n Co Co7 1.0 0.027015 0.749826 0.8795959999999999 1.0000\n Co Co8 1.0 0.527015 0.750174 0.620404 1.0000\n P P1 1.0 0.883457 0.6040919999999999 0.647194 1.0000\n P P2 1.0 0.7496379999999999 0.534672 0.006118 1.0000\n P P3 1.0 0.605761 0.610169 0.35503499999999993 1.0000\n P P4 1.0 0.250362 0.465328 0.9938819999999999 1.0000\n P P5 1.0 0.11654299999999998 0.395908 0.35280600000000006 1.0000\n P P6 1.0 0.394239 0.389831 0.644965 1.0000\n P P7 1.0 0.894239 0.110169 0.855035 1.0000\n P P8 1.0 0.6165429999999998 0.104092 0.147194 1.0000\n P P9 1.0 0.24963799999999997 0.9653280000000001 0.493882 1.0000\n P P10 1.0 0.383457 0.895908 0.8528059999999998 1.0000\n P P11 1.0 0.105761 0.889831 0.144965 1.0000\n P P12 1.0 0.750362 0.034672 0.506118 1.0000\n O O1 1.0 0.551076 0.682494 0.463553 1.0000\n O O2 1.0 0.635328 0.108321 0.423448 1.0000\n O O3 1.0 0.576325 0.149652 0.026107999999999996 1.0000\n O O4 1.0 0.013414 0.155403 0.764707 1.0000\n O O5 1.0 0.790904 0.130867 0.16668099999999997 1.0000\n O O6 1.0 0.329017 0.071776 0.40876699999999994 1.0000\n O O7 1.0 0.11350799999999996 0.06918 0.133343 1.0000\n O O8 1.0 0.13065999999999997 0.056101 0.562935 1.0000\n O O9 1.0 0.8693399999999998 0.9438990000000002 0.437065 1.0000\n O O10 1.0 0.886492 0.93082 0.8666569999999999 1.0000\n O O11 1.0 0.670983 0.9282239999999999 0.591233 1.0000\n O O12 1.0 0.58856 0.928158 0.16562999999999997 1.0000\n O O13 1.0 0.364672 0.8916790000000001 0.576552 1.0000\n O O14 1.0 0.209096 0.869133 0.833319 1.0000\n O O15 1.0 0.423675 0.850348 0.9738920000000001 1.0000\n O O16 1.0 0.9865860000000001 0.844597 0.235293 1.0000\n O O17 1.0 0.17214 0.831144 0.429871 1.0000\n O O18 1.0 0.2658799999999999 0.826526 0.179799 1.0000\n O O19 1.0 0.051076 0.817506 0.036447 1.0000\n O O20 1.0 0.4863819999999999 0.800434 0.775733 1.0000\n O O21 1.0 0.9863819999999999 0.699566 0.724267 1.0000\n O O22 1.0 0.41144 0.071842 0.8343700000000001 1.0000\n O O23 1.0 0.76588 0.673474 0.320201 1.0000\n O O24 1.0 0.67214 0.668856 0.070129 1.0000\n O O25 1.0 0.486586 0.655403 0.264707 1.0000\n O O26 1.0 0.923675 0.649652 0.526108 1.0000\n O O27 1.0 0.709096 0.630867 0.666681 1.0000\n O O28 1.0 0.8646719999999998 0.608321 0.9234479999999999 1.0000\n O O29 1.0 0.170983 0.571776 0.908767 1.0000\n O O30 1.0 0.386492 0.56918 0.633343 1.0000\n O O31 1.0 0.08856 0.571842 0.33437 1.0000\n O O32 1.0 0.36934 0.556101 0.062935 1.0000\n O O33 1.0 0.63066 0.443899 0.937065 1.0000\n O O34 1.0 0.91144 0.428158 0.6656299999999999 1.0000\n O O35 1.0 0.6135079999999998 0.43082 0.366657 1.0000\n O O36 1.0 0.829017 0.428224 0.091233 1.0000\n O O37 1.0 0.135328 0.391679 0.076552 1.0000\n O O38 1.0 0.290904 0.369133 0.3333189999999999 1.0000\n O O39 1.0 0.076325 0.350348 0.473892 1.0000\n O O40 1.0 0.513414 0.344597 0.735293 1.0000\n O O41 1.0 0.32786 0.331144 0.929871 1.0000\n O O42 1.0 0.23412000000000002 0.326526 0.679799 1.0000\n O O43 1.0 0.82786 0.168856 0.570129 1.0000\n O O44 1.0 0.013618 0.300434 0.275733 1.0000\n O O45 1.0 0.513618 0.199566 0.224267 1.0000\n O O46 1.0 0.9489239999999999 0.182494 0.963553 1.0000\n O O47 1.0 0.73412 0.173474 0.8202009999999998 1.0000\n O O48 1.0 0.448924 0.317506 0.536447 1.0000\n Fr Fr1 1.0 0.5593523239999999 0.5882755639999999 0.540923376 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e48dea54-c321-4184-96f4-c102428bdb46", "mp_id": "mp-978968", "action_prompt": "Insert a Cs atom in the line between atoms at indices 7 and 1, and the inserted atom must be 1.20 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6O4\n_chemical_formula_sum \"Ti6 O4\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6O4Cs\n_chemical_formula_sum \"Ti6 O4 Cs1\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n Cs Cs1 1.0 0.8847704406 0.31134373000000004 0.3499331956 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "821cc504-5a49-402d-aa72-21eef9b85649", "mp_id": "mp-1181318", "action_prompt": "Insert a Li atom in the line between atoms at indices 6 and 11, and the inserted atom must be 1.14 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ga2P2N2O10\n_chemical_formula_sum \"Ga2 P2 N2 O10\"\n_cell_length_a 6.418705\n_cell_length_b 4.608994\n_cell_length_c 8.139439520000002\n_cell_angle_alpha 83.58272771999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.75 0.622762 0.890443 1.0000\n P P2 1.0 0.24999999999999992 0.377238 0.10955699999999996 1.0000\n N N1 1.0 0.24999999999999992 0.091688 0.547655 1.0000\n N N2 1.0 0.75 0.9083120000000001 0.452345 1.0000\n O O1 1.0 0.75 0.283971 0.904022 1.0000\n O O2 1.0 0.24999999999999992 0.716029 0.09597799999999997 1.0000\n O O3 1.0 0.543384 0.7563340000000002 0.8195309999999998 1.0000\n O O4 1.0 0.043384 0.24366600000000002 0.180469 1.0000\n O O5 1.0 0.4566159999999999 0.24366600000000002 0.180469 1.0000\n O O6 1.0 0.956616 0.7563340000000002 0.8195309999999998 1.0000\n O O7 1.0 0.75 0.659646 0.500112 1.0000\n O O8 1.0 0.24999999999999992 0.34035400000000005 0.49988799999999994 1.0000\n O O9 1.0 0.24999999999999992 0.247894 0.928938 1.0000\n O O10 1.0 0.75 0.752106 0.071062 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ga2P2N2O10Li\n_chemical_formula_sum \"Ga2 P2 N2 O10 Li1\"\n_cell_length_a 6.418705\n_cell_length_b 4.608994\n_cell_length_c 8.139439520000002\n_cell_angle_alpha 83.58272771999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0 0.49999999999999983 0.0 0.0 1.0000\n Ga Ga2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.75 0.622762 0.890443 1.0000\n P P2 1.0 0.24999999999999992 0.377238 0.10955699999999996 1.0000\n N N1 1.0 0.24999999999999992 0.091688 0.547655 1.0000\n N N2 1.0 0.75 0.9083120000000001 0.452345 1.0000\n O O1 1.0 0.75 0.283971 0.904022 1.0000\n O O2 1.0 0.24999999999999992 0.716029 0.09597799999999997 1.0000\n O O3 1.0 0.543384 0.7563340000000002 0.8195309999999998 1.0000\n O O4 1.0 0.043384 0.24366600000000002 0.180469 1.0000\n O O5 1.0 0.4566159999999999 0.24366600000000002 0.180469 1.0000\n O O6 1.0 0.956616 0.7563340000000002 0.8195309999999998 1.0000\n O O7 1.0 0.75 0.659646 0.500112 1.0000\n O O8 1.0 0.24999999999999992 0.34035400000000005 0.49988799999999994 1.0000\n O O9 1.0 0.24999999999999992 0.247894 0.928938 1.0000\n O O10 1.0 0.75 0.752106 0.071062 1.0000\n Li Li1 1.0 0.841324272 0.49275544600000015 0.8666769779999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "22223919-d309-45b8-b3b6-20db82c520e7", "mp_id": "mp-557662", "action_prompt": "Insert a K atom in the line between atoms at indices 17 and 18, and the inserted atom must be 4.35 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Mg5Si8O22F2\n_chemical_formula_sum \"Ca2 Mg5 Si8 O22 F2\"\n_cell_length_a 10.37304326\n_cell_length_b 10.373043260000001\n_cell_length_c 5.32796317\n_cell_angle_alpha 83.13018931\n_cell_angle_beta 83.13018931\n_cell_angle_gamma 122.76893638999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7224100000000001 0.27759 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.27759 0.72241 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.9115420000000001 0.08845800000000001 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Mg Mg3 1.0 0.08845799999999988 0.9115419999999999 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.176734 0.823266 0.0 1.0000\n Mg Mg5 1.0 0.823266 0.176734 0.0 1.0000\n Si Si1 1.0 0.8021390000000002 0.635011 0.295736 1.0000\n Si Si2 1.0 0.540459 0.8819260000000001 0.803268 1.0000\n Si Si3 1.0 0.36498900000000006 0.19786100000000004 0.704264 1.0000\n Si Si4 1.0 0.881926 0.540459 0.803268 1.0000\n Si Si5 1.0 0.19786100000000004 0.36498900000000006 0.704264 1.0000\n Si Si6 1.0 0.45954100000000003 0.118074 0.196732 1.0000\n Si Si7 1.0 0.118074 0.459541 0.196732 1.0000\n Si Si8 1.0 0.635011 0.802139 0.295736 1.0000\n O O1 1.0 0.4811270000000002 0.21209399999999998 0.9013359999999999 1.0000\n O O2 1.0 0.197093 0.027343999999999993 0.782389 1.0000\n O O3 1.0 0.22511199999999998 0.46396899999999996 0.414444 1.0000\n O O4 1.0 0.774888 0.536031 0.585556 1.0000\n O O5 1.0 0.711267 0.051257000000000004 0.724111 1.0000\n O O6 1.0 0.051256999999999935 0.7112669999999999 0.724111 1.0000\n O O7 1.0 0.660025 0.660025 0.292572 1.0000\n O O8 1.0 0.536031 0.774888 0.585556 1.0000\n O O9 1.0 0.972656 0.802907 0.217611 1.0000\n O O10 1.0 0.11768999999999998 0.613567 0.207735 1.0000\n O O11 1.0 0.8029070000000001 0.9726560000000001 0.217611 1.0000\n O O12 1.0 0.518873 0.787906 0.09866399999999999 1.0000\n O O13 1.0 0.88231 0.38643299999999997 0.792265 1.0000\n O O14 1.0 0.027343999999999997 0.197093 0.782389 1.0000\n O O15 1.0 0.28873299999999996 0.9487430000000001 0.275889 1.0000\n O O16 1.0 0.613567 0.11769000000000002 0.207735 1.0000\n O O17 1.0 0.948743 0.288733 0.275889 1.0000\n O O18 1.0 0.787906 0.518873 0.09866399999999999 1.0000\n O O19 1.0 0.3399750000000001 0.339975 0.707428 1.0000\n O O20 1.0 0.386433 0.88231 0.792265 1.0000\n O O21 1.0 0.212094 0.481127 0.9013359999999999 1.0000\n O O22 1.0 0.4639690000000001 0.22511200000000003 0.414444 1.0000\n F F1 1.0 0.101172 0.101172 0.288347 1.0000\n F F2 1.0 0.898828 0.8988279999999998 0.711653 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Mg5Si8O22F2K\n_chemical_formula_sum \"Ca2 Mg5 Si8 O22 F2 K1\"\n_cell_length_a 10.37304326\n_cell_length_b 10.373043260000001\n_cell_length_c 5.32796317\n_cell_angle_alpha 83.13018931\n_cell_angle_beta 83.13018931\n_cell_angle_gamma 122.76893638999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7224100000000001 0.27759 0.4999999999999999 1.0000\n Ca Ca2 1.0 0.27759 0.72241 0.4999999999999999 1.0000\n Mg Mg1 1.0 0.9115420000000001 0.08845800000000001 0.4999999999999999 1.0000\n Mg Mg2 1.0 0.0 0.0 0.0 1.0000\n Mg Mg3 1.0 0.08845799999999988 0.9115419999999999 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.176734 0.823266 0.0 1.0000\n Mg Mg5 1.0 0.823266 0.176734 0.0 1.0000\n Si Si1 1.0 0.8021390000000002 0.635011 0.295736 1.0000\n Si Si2 1.0 0.540459 0.8819260000000001 0.803268 1.0000\n Si Si3 1.0 0.36498900000000006 0.19786100000000004 0.704264 1.0000\n Si Si4 1.0 0.881926 0.540459 0.803268 1.0000\n Si Si5 1.0 0.19786100000000004 0.36498900000000006 0.704264 1.0000\n Si Si6 1.0 0.45954100000000003 0.118074 0.196732 1.0000\n Si Si7 1.0 0.118074 0.459541 0.196732 1.0000\n Si Si8 1.0 0.635011 0.802139 0.295736 1.0000\n O O1 1.0 0.4811270000000002 0.21209399999999998 0.9013359999999999 1.0000\n O O2 1.0 0.197093 0.027343999999999993 0.782389 1.0000\n O O3 1.0 0.22511199999999998 0.46396899999999996 0.414444 1.0000\n O O4 1.0 0.774888 0.536031 0.585556 1.0000\n O O5 1.0 0.711267 0.051257000000000004 0.724111 1.0000\n O O6 1.0 0.051256999999999935 0.7112669999999999 0.724111 1.0000\n O O7 1.0 0.660025 0.660025 0.292572 1.0000\n O O8 1.0 0.536031 0.774888 0.585556 1.0000\n O O9 1.0 0.972656 0.802907 0.217611 1.0000\n O O10 1.0 0.11768999999999998 0.613567 0.207735 1.0000\n O O11 1.0 0.8029070000000001 0.9726560000000001 0.217611 1.0000\n O O12 1.0 0.518873 0.787906 0.09866399999999999 1.0000\n O O13 1.0 0.88231 0.38643299999999997 0.792265 1.0000\n O O14 1.0 0.027343999999999997 0.197093 0.782389 1.0000\n O O15 1.0 0.28873299999999996 0.9487430000000001 0.275889 1.0000\n O O16 1.0 0.613567 0.11769000000000002 0.207735 1.0000\n O O17 1.0 0.948743 0.288733 0.275889 1.0000\n O O18 1.0 0.787906 0.518873 0.09866399999999999 1.0000\n O O19 1.0 0.3399750000000001 0.339975 0.707428 1.0000\n O O20 1.0 0.386433 0.88231 0.792265 1.0000\n O O21 1.0 0.212094 0.481127 0.9013359999999999 1.0000\n O O22 1.0 0.4639690000000001 0.22511200000000003 0.414444 1.0000\n F F1 1.0 0.101172 0.101172 0.288347 1.0000\n F F2 1.0 0.898828 0.8988279999999998 0.711653 1.0000\n K K1 1.0 0.65668616 0.52053767 0.5487669199999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3fe9096e-da91-4ed2-803f-2a5b6a8003c3", "mp_id": "mp-1045681", "action_prompt": "Insert a Nh atom in the line between atoms at indices 66 and 27, and the inserted atom must be 1.68 angstrom from atom at 66 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg8Sb8As16Se8O56Nh\n_chemical_formula_sum \"Mg8 Sb8 As16 Se8 O56 Nh1\"\n_cell_length_a 10.63966254\n_cell_length_b 13.52879227\n_cell_length_c 13.52471817\n_cell_angle_alpha 81.13835569\n_cell_angle_beta 66.83762353\n_cell_angle_gamma 66.83063373999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.18635600000000008 0.382731 0.33566399999999996 1.0000\n Mg Mg2 1.0 0.06914300000000004 0.3357269999999999 0.116982 1.0000\n Mg Mg3 1.0 0.47905799999999993 0.835372 0.616498 1.0000\n Mg Mg4 1.0 0.9308570000000003 0.664273 0.883018 1.0000\n Mg Mg5 1.0 0.813644 0.6172689999999998 0.664336 1.0000\n Mg Mg6 1.0 0.09520600000000008 0.8828629999999997 0.835769 1.0000\n Mg Mg7 1.0 0.5209419999999999 0.164628 0.38350200000000007 1.0000\n Mg Mg8 1.0 0.904794 0.117137 0.164232 1.0000\n Sb Sb1 1.0 0.271788 0.610676 0.748838 1.0000\n Sb Sb2 1.0 0.6312639999999999 0.889305 0.751224 1.0000\n Sb Sb3 1.0 0.7282120000000001 0.38932399999999995 0.251162 1.0000\n Sb Sb4 1.0 0.979464 0.248794 0.389088 1.0000\n Sb Sb5 1.0 0.36873600000000006 0.110695 0.248776 1.0000\n Sb Sb6 1.0 0.020535999999999957 0.751206 0.610912 1.0000\n Sb Sb7 1.0 0.617277 0.2512 0.110934 1.0000\n Sb Sb8 1.0 0.3827230000000002 0.7487999999999998 0.8890659999999999 1.0000\n As As1 1.0 0.630550000000001 0.459113 0.837073 1.0000\n As As2 1.0 0.9055260000000002 0.579482 0.227919 1.0000\n As As3 1.0 0.2873550000000003 0.079103 0.727771 1.0000\n As As4 1.0 0.46773299999999995 0.662638 0.45902499999999996 1.0000\n As As5 1.0 0.13395700000000005 0.27174 0.579222 1.0000\n As As6 1.0 0.9268020000000001 0.040728 0.662883 1.0000\n As As7 1.0 0.410482 0.162719 0.9591 1.0000\n As As8 1.0 0.866043 0.72826 0.420778 1.0000\n As As9 1.0 0.5895180000000002 0.837281 0.0409 1.0000\n As As10 1.0 0.07319800000000017 0.9592719999999999 0.337117 1.0000\n As As11 1.0 0.09447400000000007 0.420518 0.772081 1.0000\n As As12 1.0 0.9850860000000002 0.22787899999999997 0.920494 1.0000\n As As13 1.0 0.36945 0.540887 0.16292700000000002 1.0000\n As As14 1.0 0.7126450000000003 0.9208969999999999 0.272229 1.0000\n As As15 1.0 0.014914000000000021 0.772121 0.079506 1.0000\n As As16 1.0 0.5322669999999998 0.3373619999999999 0.540975 1.0000\n Se Se1 1.0 0.746774 0.486571 0.500491 1.0000\n Se Se2 1.0 0.7338339999999999 0.013521 0.999443 1.0000\n Se Se3 1.0 0.752737 0.000581 0.513492 1.0000\n Se Se4 1.0 0.7332570000000003 0.50053 0.013603 1.0000\n Se Se5 1.0 0.2472630000000001 0.999419 0.486508 1.0000\n Se Se6 1.0 0.25322600000000006 0.513429 0.499509 1.0000\n Se Se7 1.0 0.26674300000000006 0.4994699999999999 0.9863969999999999 1.0000\n Se Se8 1.0 0.266166 0.986479 0.000557 1.0000\n O O1 1.0 0.954987000000001 0.8359989999999999 0.972374 1.0000\n O O2 1.0 0.08950299999999994 0.125574 0.813134 1.0000\n O O3 1.0 0.6195930000000007 0.9137019999999998 0.603805 1.0000\n O O4 1.0 0.05705999999999995 0.035512 0.22597299999999998 1.0000\n O O5 1.0 0.03302600000000002 0.603938 0.58617 1.0000\n O O6 1.0 0.7767320000000001 0.103851 0.086368 1.0000\n O O7 1.0 0.4170570000000005 0.518124 0.8621529999999998 1.0000\n O O8 1.0 0.6814829999999998 0.535482 0.726039 1.0000\n O O9 1.0 0.06819300000000011 0.7126919999999999 0.744915 1.0000\n O O10 1.0 0.283141 0.27409 0.035276 1.0000\n O O11 1.0 0.719009 0.255308 0.212727 1.0000\n O O12 1.0 0.40742000000000006 0.7740489999999999 0.535207 1.0000\n O O13 1.0 0.9104970000000001 0.874426 0.186866 1.0000\n O O14 1.0 0.22326800000000008 0.896149 0.9136319999999999 1.0000\n O O15 1.0 0.9273399999999998 0.52772 0.835936 1.0000\n O O16 1.0 0.0941330000000001 0.950135 0.562455 1.0000\n O O17 1.0 0.971314 0.625845 0.313507 1.0000\n O O18 1.0 0.20252299999999998 0.018232 0.362166 1.0000\n O O19 1.0 0.07266000000000004 0.47227999999999987 0.164063 1.0000\n O O20 1.0 0.045012999999999984 0.164001 0.027626 1.0000\n O O21 1.0 0.564765 0.13776 0.018151 1.0000\n O O22 1.0 0.028685999999999993 0.374155 0.686493 1.0000\n O O23 1.0 0.9429399999999996 0.9644879999999998 0.774027 1.0000\n O O24 1.0 0.23734400000000003 0.335403 0.47198499999999993 1.0000\n O O25 1.0 0.3930700000000001 0.4503689999999999 0.062549 1.0000\n O O26 1.0 0.28099100000000027 0.7446919999999998 0.7872729999999999 1.0000\n O O27 1.0 0.5259410000000002 0.787195 0.755028 1.0000\n O O28 1.0 0.5442299999999999 0.562637 0.549828 1.0000\n O O29 1.0 0.18701200000000004 0.24476699999999998 0.287087 1.0000\n O O30 1.0 0.9026890000000001 0.686656 0.125588 1.0000\n O O31 1.0 0.9318070000000002 0.287308 0.255085 1.0000\n O O32 1.0 0.4352350000000001 0.8622399999999998 0.981849 1.0000\n O O33 1.0 0.4557710000000001 0.43736299999999995 0.450172 1.0000\n O O34 1.0 0.714511 0.813756 0.374626 1.0000\n O O35 1.0 0.5925800000000002 0.225951 0.464793 1.0000\n O O36 1.0 0.7208520000000003 0.3623119999999999 0.48185 1.0000\n O O37 1.0 0.38040700000000005 0.08629799999999999 0.396195 1.0000\n O O38 1.0 0.34315100000000004 0.062701 0.049835 1.0000\n O O39 1.0 0.656849 0.937299 0.950165 1.0000\n O O40 1.0 0.863134 0.413681 0.103811 1.0000\n O O41 1.0 0.582943 0.48187599999999997 0.137847 1.0000\n O O42 1.0 0.13686599999999996 0.586319 0.896189 1.0000\n O O43 1.0 0.8129879999999999 0.755233 0.7129129999999999 1.0000\n O O44 1.0 0.279148 0.637688 0.51815 1.0000\n O O45 1.0 0.9058670000000001 0.04986499999999999 0.437545 1.0000\n O O46 1.0 0.762656000000001 0.664597 0.528015 1.0000\n O O47 1.0 0.6069299999999999 0.549631 0.93745 1.0000\n O O48 1.0 0.28548900000000005 0.186244 0.625374 1.0000\n O O49 1.0 0.31851700000000016 0.4645179999999999 0.273961 1.0000\n O O50 1.0 0.797477 0.9817679999999998 0.637834 1.0000\n O O51 1.0 0.2915130000000002 0.9719279999999998 0.6637639999999999 1.0000\n O O52 1.0 0.708487 0.028072999999999994 0.336236 1.0000\n O O53 1.0 0.966974 0.396062 0.4138299999999999 1.0000\n O O54 1.0 0.09731100000000001 0.313344 0.874412 1.0000\n O O55 1.0 0.474059 0.212805 0.24497199999999997 1.0000\n O O56 1.0 0.7168589999999998 0.72591 0.964724 1.0000\n Nh Nh1 1.0 0.6251163200000002 0.6663827440000001 0.790768656 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9c0254d5-47c0-42d2-bf65-26b6e3ff14c2", "mp_id": "mp-778762", "action_prompt": "Insert a Ba atom in the line between atoms at indices 0 and 57, and the inserted atom must be 3.03 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li6Mn12B12O36\n_chemical_formula_sum \"Li6 Mn12 B12 O36\"\n_cell_length_a 5.25285507\n_cell_length_b 13.93360167\n_cell_length_c 11.595015219999999\n_cell_angle_alpha 66.23360605\n_cell_angle_beta 77.71884092000002\n_cell_angle_gamma 90.8892009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.22684600000000002 0.6233470000000001 0.230039 1.0000\n Li Li2 1.0 0.256372 0.8961440000000002 0.765642 1.0000\n Li Li3 1.0 0.429508 0.7065180000000001 0.4366 1.0000\n Li Li4 1.0 0.41165 0.430816 0.894074 1.0000\n Li Li5 1.0 0.5902590000000002 0.284085 0.542481 1.0000\n Li Li6 1.0 0.7546750000000002 0.10825899999999998 0.22914200000000004 1.0000\n Mn Mn1 1.0 0.009776999999999996 0.826201 0.299806 1.0000\n Mn Mn2 1.0 0.072278 0.4372670000000001 0.184625 1.0000\n Mn Mn3 1.0 0.33784500000000006 0.84518 0.023564000000000005 1.0000\n Mn Mn4 1.0 0.29516 0.24512100000000003 0.128316 1.0000\n Mn Mn5 1.0 0.344302 0.475782 0.638555 1.0000\n Mn Mn6 1.0 0.396709 0.09493300000000006 0.520293 1.0000\n Mn Mn7 1.0 0.595705 0.8918650000000001 0.480016 1.0000\n Mn Mn8 1.0 0.6679140000000002 0.5171800000000002 0.354825 1.0000\n Mn Mn9 1.0 0.7360830000000003 0.760404 0.85641 1.0000\n Mn Mn10 1.0 0.675895 0.14160499999999998 0.9772320000000001 1.0000\n Mn Mn11 1.0 0.953951 0.571588 0.791321 1.0000\n Mn Mn12 1.0 0.995059 0.167358 0.697761 1.0000\n B B1 1.0 0.10335500000000002 0.3991 0.479416 1.0000\n B B2 1.0 0.157424 0.024428999999999996 0.354433 1.0000\n B B3 1.0 0.1829389999999999 0.664809 0.9650240000000001 1.0000\n B B4 1.0 0.55984 0.9234470000000004 0.202069 1.0000\n B B5 1.0 0.23380399999999996 0.25101399999999996 0.8716030000000001 1.0000\n B B6 1.0 0.512142 0.323915 0.299003 1.0000\n B B7 1.0 0.48474400000000006 0.6595530000000003 0.696312 1.0000\n B B8 1.0 0.760965 0.7374040000000003 0.135343 1.0000\n B B9 1.0 0.4357750000000001 0.07256700000000005 0.788423 1.0000\n B B10 1.0 0.840062 0.3482770000000001 0.01819 1.0000\n B B11 1.0 0.8290609999999999 0.98421 0.642331 1.0000\n B B12 1.0 0.8952710000000002 0.59964 0.525419 1.0000\n O O1 1.0 0.006211000000000003 0.758598 0.155152 1.0000\n O O2 1.0 0.08407 0.364215 0.043975 1.0000\n O O3 1.0 0.012389999999999986 0.9277940000000001 0.400359 1.0000\n O O4 1.0 0.061162 0.475631 0.365026 1.0000\n O O5 1.0 0.087183 0.114083 0.269407 1.0000\n O O6 1.0 0.068739 0.679955 0.4329180000000001 1.0000\n O O7 1.0 0.21355800000000005 0.5915560000000002 0.077512 1.0000\n O O8 1.0 0.35632900000000006 0.896357 0.154485 1.0000\n O O9 1.0 0.04539599999999997 0.19922900000000002 0.843048 1.0000\n O O10 1.0 0.319757 0.3198360000000002 0.234314 1.0000\n O O11 1.0 0.34774 0.41509200000000007 0.511935 1.0000\n O O12 1.0 0.39180000000000004 0.030274000000000006 0.398717 1.0000\n O O13 1.0 0.3009390000000001 0.977795 0.863661 1.0000\n O O14 1.0 0.430324 0.738828 0.59554 1.0000\n O O15 1.0 0.341566 0.5551860000000001 0.750802 1.0000\n O O16 1.0 0.583322 0.658118 0.23000200000000004 1.0000\n O O17 1.0 0.704373 0.800891 0.016805 1.0000\n O O18 1.0 0.314679 0.76952 0.910865 1.0000\n O O19 1.0 0.37691700000000006 0.140993 0.666519 1.0000\n O O20 1.0 0.602991 0.847875 0.317747 1.0000\n O O21 1.0 0.35217200000000004 0.34983099999999995 0.79332 1.0000\n O O22 1.0 0.29666099999999995 0.19590899999999997 0.9916520000000001 1.0000\n O O23 1.0 0.7002190000000001 0.246118 0.084543 1.0000\n O O24 1.0 0.540718 0.239154 0.406035 1.0000\n O O25 1.0 0.66657 0.417707 0.25741 1.0000\n O O26 1.0 0.695291 0.020284000000000003 0.143504 1.0000\n O O27 1.0 0.586475 0.970893 0.611806 1.0000\n O O28 1.0 0.6483979999999999 0.5776820000000003 0.505313 1.0000\n O O29 1.0 0.6748280000000001 0.665778 0.759567 1.0000\n O O30 1.0 0.6432050000000001 0.114632 0.814985 1.0000\n O O31 1.0 0.746408 0.42960400000000004 0.9324140000000001 1.0000\n O O32 1.0 0.936052 0.311489 0.559353 1.0000\n O O33 1.0 0.9335530000000001 0.8996430000000001 0.714585 1.0000\n O O34 1.0 0.9569250000000001 0.5324020000000004 0.642797 1.0000\n O O35 1.0 0.96214 0.08690200000000001 0.592043 1.0000\n O O36 1.0 0.018680999999999982 0.651839 0.8910430000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li6Mn12B12O36Ba\n_chemical_formula_sum \"Li6 Mn12 B12 O36 Ba1\"\n_cell_length_a 5.25285507\n_cell_length_b 13.93360167\n_cell_length_c 11.595015219999999\n_cell_angle_alpha 66.23360605\n_cell_angle_beta 77.71884092000002\n_cell_angle_gamma 90.8892009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.22684600000000002 0.6233470000000001 0.230039 1.0000\n Li Li2 1.0 0.256372 0.8961440000000002 0.765642 1.0000\n Li Li3 1.0 0.429508 0.7065180000000001 0.4366 1.0000\n Li Li4 1.0 0.41165 0.430816 0.894074 1.0000\n Li Li5 1.0 0.5902590000000002 0.284085 0.542481 1.0000\n Li Li6 1.0 0.7546750000000002 0.10825899999999998 0.22914200000000004 1.0000\n Mn Mn1 1.0 0.009776999999999996 0.826201 0.299806 1.0000\n Mn Mn2 1.0 0.072278 0.4372670000000001 0.184625 1.0000\n Mn Mn3 1.0 0.33784500000000006 0.84518 0.023564000000000005 1.0000\n Mn Mn4 1.0 0.29516 0.24512100000000003 0.128316 1.0000\n Mn Mn5 1.0 0.344302 0.475782 0.638555 1.0000\n Mn Mn6 1.0 0.396709 0.09493300000000006 0.520293 1.0000\n Mn Mn7 1.0 0.595705 0.8918650000000001 0.480016 1.0000\n Mn Mn8 1.0 0.6679140000000002 0.5171800000000002 0.354825 1.0000\n Mn Mn9 1.0 0.7360830000000003 0.760404 0.85641 1.0000\n Mn Mn10 1.0 0.675895 0.14160499999999998 0.9772320000000001 1.0000\n Mn Mn11 1.0 0.953951 0.571588 0.791321 1.0000\n Mn Mn12 1.0 0.995059 0.167358 0.697761 1.0000\n B B1 1.0 0.10335500000000002 0.3991 0.479416 1.0000\n B B2 1.0 0.157424 0.024428999999999996 0.354433 1.0000\n B B3 1.0 0.1829389999999999 0.664809 0.9650240000000001 1.0000\n B B4 1.0 0.55984 0.9234470000000004 0.202069 1.0000\n B B5 1.0 0.23380399999999996 0.25101399999999996 0.8716030000000001 1.0000\n B B6 1.0 0.512142 0.323915 0.299003 1.0000\n B B7 1.0 0.48474400000000006 0.6595530000000003 0.696312 1.0000\n B B8 1.0 0.760965 0.7374040000000003 0.135343 1.0000\n B B9 1.0 0.4357750000000001 0.07256700000000005 0.788423 1.0000\n B B10 1.0 0.840062 0.3482770000000001 0.01819 1.0000\n B B11 1.0 0.8290609999999999 0.98421 0.642331 1.0000\n B B12 1.0 0.8952710000000002 0.59964 0.525419 1.0000\n O O1 1.0 0.006211000000000003 0.758598 0.155152 1.0000\n O O2 1.0 0.08407 0.364215 0.043975 1.0000\n O O3 1.0 0.012389999999999986 0.9277940000000001 0.400359 1.0000\n O O4 1.0 0.061162 0.475631 0.365026 1.0000\n O O5 1.0 0.087183 0.114083 0.269407 1.0000\n O O6 1.0 0.068739 0.679955 0.4329180000000001 1.0000\n O O7 1.0 0.21355800000000005 0.5915560000000002 0.077512 1.0000\n O O8 1.0 0.35632900000000006 0.896357 0.154485 1.0000\n O O9 1.0 0.04539599999999997 0.19922900000000002 0.843048 1.0000\n O O10 1.0 0.319757 0.3198360000000002 0.234314 1.0000\n O O11 1.0 0.34774 0.41509200000000007 0.511935 1.0000\n O O12 1.0 0.39180000000000004 0.030274000000000006 0.398717 1.0000\n O O13 1.0 0.3009390000000001 0.977795 0.863661 1.0000\n O O14 1.0 0.430324 0.738828 0.59554 1.0000\n O O15 1.0 0.341566 0.5551860000000001 0.750802 1.0000\n O O16 1.0 0.583322 0.658118 0.23000200000000004 1.0000\n O O17 1.0 0.704373 0.800891 0.016805 1.0000\n O O18 1.0 0.314679 0.76952 0.910865 1.0000\n O O19 1.0 0.37691700000000006 0.140993 0.666519 1.0000\n O O20 1.0 0.602991 0.847875 0.317747 1.0000\n O O21 1.0 0.35217200000000004 0.34983099999999995 0.79332 1.0000\n O O22 1.0 0.29666099999999995 0.19590899999999997 0.9916520000000001 1.0000\n O O23 1.0 0.7002190000000001 0.246118 0.084543 1.0000\n O O24 1.0 0.540718 0.239154 0.406035 1.0000\n O O25 1.0 0.66657 0.417707 0.25741 1.0000\n O O26 1.0 0.695291 0.020284000000000003 0.143504 1.0000\n O O27 1.0 0.586475 0.970893 0.611806 1.0000\n O O28 1.0 0.6483979999999999 0.5776820000000003 0.505313 1.0000\n O O29 1.0 0.6748280000000001 0.665778 0.759567 1.0000\n O O30 1.0 0.6432050000000001 0.114632 0.814985 1.0000\n O O31 1.0 0.746408 0.42960400000000004 0.9324140000000001 1.0000\n O O32 1.0 0.936052 0.311489 0.559353 1.0000\n O O33 1.0 0.9335530000000001 0.8996430000000001 0.714585 1.0000\n O O34 1.0 0.9569250000000001 0.5324020000000004 0.642797 1.0000\n O O35 1.0 0.96214 0.08690200000000001 0.592043 1.0000\n O O36 1.0 0.018680999999999982 0.651839 0.8910430000000001 1.0000\n Ba Ba1 1.0 0.537108272 0.5897375600000002 0.43264066399999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ba2db685-0894-47cc-bb94-c02fb7b86f3e", "mp_id": "mp-1444506", "action_prompt": "Insert a Li atom in the line between atoms at indices 4 and 9, and the inserted atom must be 2.13 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn2Co2O8\n_chemical_formula_sum \"Li3 Mn2 Co2 O8\"\n_cell_length_a 5.794801\n_cell_length_b 5.809732470000001\n_cell_length_c 5.85429586\n_cell_angle_alpha 119.54427468\n_cell_angle_beta 90.964218\n_cell_angle_gamma 118.07145026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.768899 0.793291 0.23461000000000007 1.0000\n O O2 1.0 0.773476 0.270995 0.243529 1.0000\n O O3 1.0 0.784534 0.7624050000000001 0.777078 1.0000\n O O4 1.0 0.7714180000000002 0.245654 0.78896 1.0000\n O O5 1.0 0.22858200000000006 0.754345 0.21104 1.0000\n O O6 1.0 0.215466 0.237595 0.22292200000000004 1.0000\n O O7 1.0 0.226524 0.729005 0.756471 1.0000\n O O8 1.0 0.23110100000000003 0.20670900000000003 0.76539 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn2Co2O8Li\n_chemical_formula_sum \"Li4 Mn2 Co2 O8\"\n_cell_length_a 5.794801\n_cell_length_b 5.809732470000001\n_cell_length_c 5.85429586\n_cell_angle_alpha 119.54427468\n_cell_angle_beta 90.964218\n_cell_angle_gamma 118.07145026\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Li Li2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Li Li3 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n Co Co2 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O1 1.0 0.768899 0.793291 0.23461000000000007 1.0000\n O O2 1.0 0.773476 0.270995 0.243529 1.0000\n O O3 1.0 0.784534 0.7624050000000001 0.777078 1.0000\n O O4 1.0 0.7714180000000002 0.245654 0.78896 1.0000\n O O5 1.0 0.22858200000000006 0.754345 0.21104 1.0000\n O O6 1.0 0.215466 0.237595 0.22292200000000004 1.0000\n O O7 1.0 0.226524 0.729005 0.756471 1.0000\n O O8 1.0 0.23110100000000003 0.20670900000000003 0.76539 1.0000\n Li Li4 1.0 0.6513720879999999 0.4055994600000001 0.4134054960000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "19ca0f63-cc7d-43bd-b4d4-689bdf1a580b", "mp_id": "mp-556361", "action_prompt": "Insert a Ag atom in the line between atoms at indices 24 and 27, and the inserted atom must be 5.46 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr4V8Zn4O28\n_chemical_formula_sum \"Sr4 V8 Zn4 O28\"\n_cell_length_a 6.772833\n_cell_length_b 7.597328\n_cell_length_c 13.62432438\n_cell_angle_alpha 62.3745401\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.350593 0.7688480000000001 0.9763380000000002 1.0000\n Sr Sr2 1.0 0.149407 0.7688480000000002 0.47633800000000004 1.0000\n Sr Sr3 1.0 0.850593 0.231152 0.523662 1.0000\n Sr Sr4 1.0 0.649407 0.23115200000000016 0.023662 1.0000\n V V1 1.0 0.411278 0.30603500000000006 0.279598 1.0000\n V V2 1.0 0.843771 0.782585 0.96154 1.0000\n V V3 1.0 0.588722 0.6939650000000002 0.720402 1.0000\n V V4 1.0 0.6562289999999997 0.7825849999999999 0.46154 1.0000\n V V5 1.0 0.911278 0.6939650000000004 0.220402 1.0000\n V V6 1.0 0.156229 0.21741500000000008 0.03846 1.0000\n V V7 1.0 0.343771 0.21741500000000005 0.53846 1.0000\n V V8 1.0 0.088722 0.30603500000000006 0.779598 1.0000\n Zn Zn1 1.0 0.3922159999999999 0.789644 0.23290200000000005 1.0000\n Zn Zn2 1.0 0.607784 0.21035600000000007 0.767098 1.0000\n Zn Zn3 1.0 0.10778399999999999 0.789644 0.732902 1.0000\n Zn Zn4 1.0 0.8922159999999997 0.21035600000000013 0.267098 1.0000\n O O1 1.0 0.9108819999999996 0.22839399999999999 0.7180510000000001 1.0000\n O O2 1.0 0.41088199999999986 0.7716060000000001 0.781949 1.0000\n O O3 1.0 0.302424 0.16987199999999988 0.8058100000000001 1.0000\n O O4 1.0 0.971494 0.202453 0.128974 1.0000\n O O5 1.0 0.17605299999999996 0.017722000000000054 0.580005 1.0000\n O O6 1.0 0.8689639999999996 0.441126 0.300583 1.0000\n O O7 1.0 0.197576 0.16987200000000016 0.30581 1.0000\n O O8 1.0 0.697576 0.8301280000000003 0.19419 1.0000\n O O9 1.0 0.493251 0.25248999999999994 0.41979400000000006 1.0000\n O O10 1.0 0.131036 0.5588740000000005 0.699417 1.0000\n O O11 1.0 0.089118 0.7716060000000003 0.281949 1.0000\n O O12 1.0 0.676053 0.9822780000000007 0.919995 1.0000\n O O13 1.0 0.528506 0.202453 0.628974 1.0000\n O O14 1.0 0.3239469999999999 0.01772200000000001 0.080005 1.0000\n O O15 1.0 0.006749 0.25249 0.919794 1.0000\n O O16 1.0 0.696038 0.5848789999999999 0.9944190000000003 1.0000\n O O17 1.0 0.9932509999999998 0.7475100000000003 0.080206 1.0000\n O O18 1.0 0.802424 0.8301280000000001 0.69419 1.0000\n O O19 1.0 0.8039619999999998 0.5848790000000007 0.494419 1.0000\n O O20 1.0 0.631036 0.44112599999999985 0.8005830000000002 1.0000\n O O21 1.0 0.028506 0.7975470000000001 0.871026 1.0000\n O O22 1.0 0.47149399999999986 0.797547 0.371026 1.0000\n O O23 1.0 0.36896399999999985 0.5588740000000003 0.19941700000000004 1.0000\n O O24 1.0 0.303962 0.4151210000000002 0.005581000000000001 1.0000\n O O25 1.0 0.196038 0.415121 0.505581 1.0000\n O O26 1.0 0.506749 0.7475100000000006 0.580206 1.0000\n O O27 1.0 0.589118 0.2283940000000001 0.21805100000000002 1.0000\n O O28 1.0 0.8239469999999997 0.9822780000000007 0.419995 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr4V8Zn4O28Ag\n_chemical_formula_sum \"Sr4 V8 Zn4 O28 Ag1\"\n_cell_length_a 6.772833\n_cell_length_b 7.597328\n_cell_length_c 13.62432438\n_cell_angle_alpha 62.3745401\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.350593 0.7688480000000001 0.9763380000000002 1.0000\n Sr Sr2 1.0 0.149407 0.7688480000000002 0.47633800000000004 1.0000\n Sr Sr3 1.0 0.850593 0.231152 0.523662 1.0000\n Sr Sr4 1.0 0.649407 0.23115200000000016 0.023662 1.0000\n V V1 1.0 0.411278 0.30603500000000006 0.279598 1.0000\n V V2 1.0 0.843771 0.782585 0.96154 1.0000\n V V3 1.0 0.588722 0.6939650000000002 0.720402 1.0000\n V V4 1.0 0.6562289999999997 0.7825849999999999 0.46154 1.0000\n V V5 1.0 0.911278 0.6939650000000004 0.220402 1.0000\n V V6 1.0 0.156229 0.21741500000000008 0.03846 1.0000\n V V7 1.0 0.343771 0.21741500000000005 0.53846 1.0000\n V V8 1.0 0.088722 0.30603500000000006 0.779598 1.0000\n Zn Zn1 1.0 0.3922159999999999 0.789644 0.23290200000000005 1.0000\n Zn Zn2 1.0 0.607784 0.21035600000000007 0.767098 1.0000\n Zn Zn3 1.0 0.10778399999999999 0.789644 0.732902 1.0000\n Zn Zn4 1.0 0.8922159999999997 0.21035600000000013 0.267098 1.0000\n O O1 1.0 0.9108819999999996 0.22839399999999999 0.7180510000000001 1.0000\n O O2 1.0 0.41088199999999986 0.7716060000000001 0.781949 1.0000\n O O3 1.0 0.302424 0.16987199999999988 0.8058100000000001 1.0000\n O O4 1.0 0.971494 0.202453 0.128974 1.0000\n O O5 1.0 0.17605299999999996 0.017722000000000054 0.580005 1.0000\n O O6 1.0 0.8689639999999996 0.441126 0.300583 1.0000\n O O7 1.0 0.197576 0.16987200000000016 0.30581 1.0000\n O O8 1.0 0.697576 0.8301280000000003 0.19419 1.0000\n O O9 1.0 0.493251 0.25248999999999994 0.41979400000000006 1.0000\n O O10 1.0 0.131036 0.5588740000000005 0.699417 1.0000\n O O11 1.0 0.089118 0.7716060000000003 0.281949 1.0000\n O O12 1.0 0.676053 0.9822780000000007 0.919995 1.0000\n O O13 1.0 0.528506 0.202453 0.628974 1.0000\n O O14 1.0 0.3239469999999999 0.01772200000000001 0.080005 1.0000\n O O15 1.0 0.006749 0.25249 0.919794 1.0000\n O O16 1.0 0.696038 0.5848789999999999 0.9944190000000003 1.0000\n O O17 1.0 0.9932509999999998 0.7475100000000003 0.080206 1.0000\n O O18 1.0 0.802424 0.8301280000000001 0.69419 1.0000\n O O19 1.0 0.8039619999999998 0.5848790000000007 0.494419 1.0000\n O O20 1.0 0.631036 0.44112599999999985 0.8005830000000002 1.0000\n O O21 1.0 0.028506 0.7975470000000001 0.871026 1.0000\n O O22 1.0 0.47149399999999986 0.797547 0.371026 1.0000\n O O23 1.0 0.36896399999999985 0.5588740000000003 0.19941700000000004 1.0000\n O O24 1.0 0.303962 0.4151210000000002 0.005581000000000001 1.0000\n O O25 1.0 0.196038 0.415121 0.505581 1.0000\n O O26 1.0 0.506749 0.7475100000000006 0.580206 1.0000\n O O27 1.0 0.589118 0.2283940000000001 0.21805100000000002 1.0000\n O O28 1.0 0.8239469999999997 0.9822780000000007 0.419995 1.0000\n Ag Ag1 1.0 0.586845624 0.6261414560000005 0.675896912 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b90c48d7-6e7d-4a5b-92fa-94430cb735f1", "mp_id": "mp-1175713", "action_prompt": "Insert a Li atom in the line between atoms at indices 12 and 1, and the inserted atom must be 0.71 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.828364\n_cell_length_b 6.61889684\n_cell_length_c 7.80486759\n_cell_angle_alpha 86.24410053000001\n_cell_angle_beta 79.4213138\n_cell_angle_gamma 77.28227324\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.563204 0.623368 0.127263 1.0000\n Li Li2 1.0 0.68881 0.8671019999999999 0.3845859999999999 1.0000\n Li Li3 1.0 0.4367960000000003 0.3766319999999999 0.872737 1.0000\n Li Li4 1.0 0.31119 0.132898 0.615414 1.0000\n Li Li5 1.0 0.18474400000000005 0.8635239999999998 0.384727 1.0000\n Li Li6 1.0 0.06289500000000003 0.620362 0.13543999999999998 1.0000\n Li Li7 1.0 0.9371050000000001 0.379638 0.86456 1.0000\n Li Li8 1.0 0.815256 0.13647599999999996 0.615273 1.0000\n Li Li9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.749877 0.999238 0.00103 1.0000\n Mn Mn2 1.0 0.250123 0.0007619999999999986 0.99897 1.0000\n Co Co1 1.0 0.874374 0.264123 0.260346 1.0000\n Co Co2 1.0 0.12562599999999996 0.735877 0.739654 1.0000\n Co Co3 1.0 0.365221 0.257796 0.262027 1.0000\n Co Co4 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Co Co5 1.0 0.634779 0.742204 0.737973 1.0000\n O O1 1.0 0.4732700000000001 0.945563 0.16347099999999995 1.0000\n O O2 1.0 0.595176 0.194809 0.433968 1.0000\n O O3 1.0 0.3414440000000001 0.7152569999999998 0.925661 1.0000\n O O4 1.0 0.2205940000000002 0.451582 0.689593 1.0000\n O O5 1.0 0.10476199999999997 0.178884 0.418514 1.0000\n O O6 1.0 0.9732680000000001 0.9460189999999999 0.164845 1.0000\n O O7 1.0 0.8385610000000002 0.710458 0.9321119999999997 1.0000\n O O8 1.0 0.702544 0.450708 0.6847369999999997 1.0000\n O O9 1.0 0.658556 0.284743 0.074339 1.0000\n O O10 1.0 0.7794060000000002 0.548418 0.310407 1.0000\n O O11 1.0 0.52673 0.054437 0.836529 1.0000\n O O12 1.0 0.40482400000000013 0.805191 0.566032 1.0000\n O O13 1.0 0.29745600000000005 0.549292 0.31526299999999985 1.0000\n O O14 1.0 0.161439 0.289542 0.067888 1.0000\n O O15 1.0 0.026732 0.053980999999999994 0.835155 1.0000\n O O16 1.0 0.8952380000000001 0.8211159999999998 0.5814859999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Li\n_chemical_formula_sum \"Li10 Mn2 Co5 O16\"\n_cell_length_a 5.828364\n_cell_length_b 6.61889684\n_cell_length_c 7.80486759\n_cell_angle_alpha 86.24410053000001\n_cell_angle_beta 79.4213138\n_cell_angle_gamma 77.28227324\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.563204 0.623368 0.127263 1.0000\n Li Li2 1.0 0.68881 0.8671019999999999 0.3845859999999999 1.0000\n Li Li3 1.0 0.4367960000000003 0.3766319999999999 0.872737 1.0000\n Li Li4 1.0 0.31119 0.132898 0.615414 1.0000\n Li Li5 1.0 0.18474400000000005 0.8635239999999998 0.384727 1.0000\n Li Li6 1.0 0.06289500000000003 0.620362 0.13543999999999998 1.0000\n Li Li7 1.0 0.9371050000000001 0.379638 0.86456 1.0000\n Li Li8 1.0 0.815256 0.13647599999999996 0.615273 1.0000\n Li Li9 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Mn Mn1 1.0 0.749877 0.999238 0.00103 1.0000\n Mn Mn2 1.0 0.250123 0.0007619999999999986 0.99897 1.0000\n Co Co1 1.0 0.874374 0.264123 0.260346 1.0000\n Co Co2 1.0 0.12562599999999996 0.735877 0.739654 1.0000\n Co Co3 1.0 0.365221 0.257796 0.262027 1.0000\n Co Co4 1.0 0.5000000000000001 0.4999999999999999 0.49999999999999994 1.0000\n Co Co5 1.0 0.634779 0.742204 0.737973 1.0000\n O O1 1.0 0.4732700000000001 0.945563 0.16347099999999995 1.0000\n O O2 1.0 0.595176 0.194809 0.433968 1.0000\n O O3 1.0 0.3414440000000001 0.7152569999999998 0.925661 1.0000\n O O4 1.0 0.2205940000000002 0.451582 0.689593 1.0000\n O O5 1.0 0.10476199999999997 0.178884 0.418514 1.0000\n O O6 1.0 0.9732680000000001 0.9460189999999999 0.164845 1.0000\n O O7 1.0 0.8385610000000002 0.710458 0.9321119999999997 1.0000\n O O8 1.0 0.702544 0.450708 0.6847369999999997 1.0000\n O O9 1.0 0.658556 0.284743 0.074339 1.0000\n O O10 1.0 0.7794060000000002 0.548418 0.310407 1.0000\n O O11 1.0 0.52673 0.054437 0.836529 1.0000\n O O12 1.0 0.40482400000000013 0.805191 0.566032 1.0000\n O O13 1.0 0.29745600000000005 0.549292 0.31526299999999985 1.0000\n O O14 1.0 0.161439 0.289542 0.067888 1.0000\n O O15 1.0 0.026732 0.053980999999999994 0.835155 1.0000\n O O16 1.0 0.8952380000000001 0.8211159999999998 0.5814859999999998 1.0000\n Li Li10 1.0 0.222493648 0.7584477000000001 0.6785823040000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b368eec-f167-4d78-b75c-96e0e2bc9658", "mp_id": "mp-1028157", "action_prompt": "Insert a Xe atom in the line between atoms at indices 4 and 11, and the inserted atom must be 6.83 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14MnCu\n_chemical_formula_sum \"Mg14 Mn1 Cu1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14MnCuXe\n_chemical_formula_sum \"Mg14 Mn1 Cu1 Xe1\"\n_cell_length_a 6.25919308\n_cell_length_b 6.25859688\n_cell_length_c 9.91951243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99685426\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.16960906000000003 0.33480403000000003 0.625 1.0000\n Mg Mg2 1.0 0.16859422000000004 0.8342966100000001 0.625 1.0000\n Mg Mg3 1.0 0.67064901 0.33167899000000006 0.125 1.0000\n Mg Mg4 1.0 0.6649399699999998 0.33291606 0.625 1.0000\n Mg Mg5 1.0 0.67064901 0.83896903 0.125 1.0000\n Mg Mg6 1.0 0.6649399699999998 0.83202291 0.625 1.0000\n Mg Mg7 1.0 0.32560472999999995 0.16190213000000003 0.35982212 1.0000\n Mg Mg8 1.0 0.32560472999999995 0.16190213000000003 0.8901778800000001 1.0000\n Mg Mg9 1.0 0.32560472999999995 0.6637036000000001 0.35982212 1.0000\n Mg Mg10 1.0 0.32560472999999995 0.6637036000000001 0.8901778800000001 1.0000\n Mg Mg11 1.0 0.83931339 0.16965720000000004 0.37206561 1.0000\n Mg Mg12 1.0 0.83931339 0.16965720000000004 0.87793439 1.0000\n Mg Mg13 1.0 0.84017784 0.6700894200000002 0.36790088 1.0000\n Mg Mg14 1.0 0.84017784 0.6700894200000002 0.8820991199999999 1.0000\n Mn Mn1 1.0 0.16025149000000002 0.33012525000000004 0.125 1.0000\n Cu Cu1 1.0 0.1689658799999999 0.83448244 0.125 1.0000\n Xe Xe1 1.0 0.8003519182200001 0.32426823273000005 0.70400654591 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cac0bc7-216f-4d73-a359-2b99c82008d9", "mp_id": "mp-1190549", "action_prompt": "Insert a Ba atom in the line between atoms at indices 22 and 12, and the inserted atom must be 0.65 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge8O16\n_chemical_formula_sum \"Ge8 O16\"\n_cell_length_a 7.54141785\n_cell_length_b 7.54141785\n_cell_length_c 7.35979191\n_cell_angle_alpha 76.83898799\n_cell_angle_beta 76.83898799\n_cell_angle_gamma 121.50693674999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.32041362 0.04529042999999998 0.43193722 1.0000\n Ge Ge2 1.0 0.95470957 0.6795863799999998 0.06806278 1.0000\n Ge Ge3 1.0 0.6795863799999998 0.9547095699999999 0.56806278 1.0000\n Ge Ge4 1.0 0.045290429999999965 0.32041362000000007 0.9319372199999999 1.0000\n Ge Ge5 1.0 0.37838159999999993 0.19717051 0.9525579 1.0000\n Ge Ge6 1.0 0.8028294899999999 0.6216183999999999 0.5474421 1.0000\n Ge Ge7 1.0 0.6216183999999997 0.80282949 0.0474421 1.0000\n Ge Ge8 1.0 0.1971705099999999 0.3783816 0.4525579 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.9999999999999998 0.49999999999999983 0.0 1.0000\n O O3 1.0 0.64612777 0.35387223000000007 0.75 1.0000\n O O4 1.0 0.3538722299999999 0.6461277699999999 0.25 1.0000\n O O5 1.0 0.03324912999999995 0.81608691 0.59080645 1.0000\n O O6 1.0 0.18391308999999975 0.9667508699999996 0.90919355 1.0000\n O O7 1.0 0.96675087 0.18391309000000003 0.40919355 1.0000\n O O8 1.0 0.81608691 0.03324912999999998 0.09080645 1.0000\n O O9 1.0 0.3992807599999999 0.08992145999999998 0.17476527999999994 1.0000\n O O10 1.0 0.9100785399999998 0.6007192399999997 0.32523472 1.0000\n O O11 1.0 0.6007192399999997 0.9100785399999997 0.82523472 1.0000\n O O12 1.0 0.08992145999999993 0.39928076 0.67476528 1.0000\n O O13 1.0 0.7132013099999996 0.63270805 0.03302754 1.0000\n O O14 1.0 0.3672919499999998 0.28679869 0.4669724599999999 1.0000\n O O15 1.0 0.28679869 0.3672919499999999 0.96697246 1.0000\n O O16 1.0 0.6327080500000001 0.71320131 0.53302754 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge8O16Ba\n_chemical_formula_sum \"Ge8 O16 Ba1\"\n_cell_length_a 7.54141785\n_cell_length_b 7.54141785\n_cell_length_c 7.35979191\n_cell_angle_alpha 76.83898799\n_cell_angle_beta 76.83898799\n_cell_angle_gamma 121.50693674999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.32041362 0.04529042999999998 0.43193722 1.0000\n Ge Ge2 1.0 0.95470957 0.6795863799999998 0.06806278 1.0000\n Ge Ge3 1.0 0.6795863799999998 0.9547095699999999 0.56806278 1.0000\n Ge Ge4 1.0 0.045290429999999965 0.32041362000000007 0.9319372199999999 1.0000\n Ge Ge5 1.0 0.37838159999999993 0.19717051 0.9525579 1.0000\n Ge Ge6 1.0 0.8028294899999999 0.6216183999999999 0.5474421 1.0000\n Ge Ge7 1.0 0.6216183999999997 0.80282949 0.0474421 1.0000\n Ge Ge8 1.0 0.1971705099999999 0.3783816 0.4525579 1.0000\n O O1 1.0 0.4999999999999998 0.0 0.49999999999999994 1.0000\n O O2 1.0 0.9999999999999998 0.49999999999999983 0.0 1.0000\n O O3 1.0 0.64612777 0.35387223000000007 0.75 1.0000\n O O4 1.0 0.3538722299999999 0.6461277699999999 0.25 1.0000\n O O5 1.0 0.03324912999999995 0.81608691 0.59080645 1.0000\n O O6 1.0 0.18391308999999975 0.9667508699999996 0.90919355 1.0000\n O O7 1.0 0.96675087 0.18391309000000003 0.40919355 1.0000\n O O8 1.0 0.81608691 0.03324912999999998 0.09080645 1.0000\n O O9 1.0 0.3992807599999999 0.08992145999999998 0.17476527999999994 1.0000\n O O10 1.0 0.9100785399999998 0.6007192399999997 0.32523472 1.0000\n O O11 1.0 0.6007192399999997 0.9100785399999997 0.82523472 1.0000\n O O12 1.0 0.08992145999999993 0.39928076 0.67476528 1.0000\n O O13 1.0 0.7132013099999996 0.63270805 0.03302754 1.0000\n O O14 1.0 0.3672919499999998 0.28679869 0.4669724599999999 1.0000\n O O15 1.0 0.28679869 0.3672919499999999 0.96697246 1.0000\n O O16 1.0 0.6327080500000001 0.71320131 0.53302754 1.0000\n Ba Ba1 1.0 0.2553585445599999 0.4229425250399998 0.9203278747600001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6b9ac091-76c9-43aa-be69-292707c64923", "mp_id": "mp-1304002", "action_prompt": "Insert a Cu atom in the line between atoms at indices 3 and 6, and the inserted atom must be 1.44 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16Cu\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16 Cu1\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n Cu Cu1 1.0 0.9997976250000001 0.681416175 0.45615445000000016 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4156eccf-82b7-4986-97b5-b6e8b1249da5", "mp_id": "mp-1239179", "action_prompt": "Insert a Sn atom in the line between atoms at indices 19 and 20, and the inserted atom must be 3.84 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16\"\n_cell_length_a 11.43266811\n_cell_length_b 3.424343\n_cell_length_c 12.008144939999998\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.45799247\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.144569 0.25 0.709172 1.0000\n Ta Ta2 1.0 0.855431 0.75 0.290828 1.0000\n Cr Cr1 1.0 0.119312 0.25 0.075062 1.0000\n Cr Cr2 1.0 0.880688 0.75 0.9249379999999999 1.0000\n Cr Cr3 1.0 0.390565 0.75 0.568867 1.0000\n Cr Cr4 1.0 0.609435 0.25 0.431133 1.0000\n Cr Cr5 1.0 0.354022 0.75 0.206573 1.0000\n Cr Cr6 1.0 0.645978 0.25 0.7934269999999999 1.0000\n Cu Cu1 1.0 0.14029 0.75 0.4079050000000001 1.0000\n Cu Cu2 1.0 0.85971 0.25 0.592095 1.0000\n Cu Cu3 1.0 0.391982 0.25 0.947592 1.0000\n Cu Cu4 1.0 0.608018 0.75 0.052408 1.0000\n S S1 1.0 0.031588 0.75 0.611119 1.0000\n S S2 1.0 0.9684120000000002 0.25 0.388881 1.0000\n S S3 1.0 0.4741 0.25 0.124783 1.0000\n S S4 1.0 0.5259 0.75 0.875217 1.0000\n S S5 1.0 0.027716 0.25 0.880251 1.0000\n S S6 1.0 0.972284 0.75 0.119749 1.0000\n S S7 1.0 0.472595 0.75 0.38359299999999996 1.0000\n S S8 1.0 0.527405 0.25 0.616407 1.0000\n S S9 1.0 0.21349000000000004 0.25 0.251236 1.0000\n S S10 1.0 0.78651 0.75 0.748764 1.0000\n S S11 1.0 0.2892 0.75 0.753374 1.0000\n S S12 1.0 0.7108 0.25 0.246626 1.0000\n S S13 1.0 0.253431 0.75 0.030808 1.0000\n S S14 1.0 0.7465690000000001 0.25 0.969192 1.0000\n S S15 1.0 0.252849 0.25 0.521196 1.0000\n S S16 1.0 0.7471510000000001 0.75 0.478804 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16Sn\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16 Sn1\"\n_cell_length_a 11.43266811\n_cell_length_b 3.424343\n_cell_length_c 12.008144939999998\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.45799247\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0 0.144569 0.25 0.709172 1.0000\n Ta Ta2 1.0 0.855431 0.75 0.290828 1.0000\n Cr Cr1 1.0 0.119312 0.25 0.075062 1.0000\n Cr Cr2 1.0 0.880688 0.75 0.9249379999999999 1.0000\n Cr Cr3 1.0 0.390565 0.75 0.568867 1.0000\n Cr Cr4 1.0 0.609435 0.25 0.431133 1.0000\n Cr Cr5 1.0 0.354022 0.75 0.206573 1.0000\n Cr Cr6 1.0 0.645978 0.25 0.7934269999999999 1.0000\n Cu Cu1 1.0 0.14029 0.75 0.4079050000000001 1.0000\n Cu Cu2 1.0 0.85971 0.25 0.592095 1.0000\n Cu Cu3 1.0 0.391982 0.25 0.947592 1.0000\n Cu Cu4 1.0 0.608018 0.75 0.052408 1.0000\n S S1 1.0 0.031588 0.75 0.611119 1.0000\n S S2 1.0 0.9684120000000002 0.25 0.388881 1.0000\n S S3 1.0 0.4741 0.25 0.124783 1.0000\n S S4 1.0 0.5259 0.75 0.875217 1.0000\n S S5 1.0 0.027716 0.25 0.880251 1.0000\n S S6 1.0 0.972284 0.75 0.119749 1.0000\n S S7 1.0 0.472595 0.75 0.38359299999999996 1.0000\n S S8 1.0 0.527405 0.25 0.616407 1.0000\n S S9 1.0 0.21349000000000004 0.25 0.251236 1.0000\n S S10 1.0 0.78651 0.75 0.748764 1.0000\n S S11 1.0 0.2892 0.75 0.753374 1.0000\n S S12 1.0 0.7108 0.25 0.246626 1.0000\n S S13 1.0 0.253431 0.75 0.030808 1.0000\n S S14 1.0 0.7465690000000001 0.25 0.969192 1.0000\n S S15 1.0 0.252849 0.25 0.521196 1.0000\n S S16 1.0 0.7471510000000001 0.75 0.478804 1.0000\n Sn Sn1 1.0 0.31582629 0.25 0.370281746 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4ffc2960-4f91-4192-8c13-946ff3366516", "mp_id": "mp-1173233", "action_prompt": "Insert a Pa atom in the line between atoms at indices 13 and 14, and the inserted atom must be 1.79 angstrom from atom at 13 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr3LaCu2Bi4O12\n_chemical_formula_sum \"Sr3 La1 Cu2 Bi4 O12\"\n_cell_length_a 4.56366946\n_cell_length_b 4.88141223\n_cell_length_c 16.208894570000002\n_cell_angle_alpha 97.10350344\n_cell_angle_beta 89.48129333000001\n_cell_angle_gamma 89.70229135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9917879999999999 0.120239 0.650192 1.0000\n Sr Sr2 1.0 0.49158799999999997 0.629105 0.653063 1.0000\n Sr Sr3 1.0 0.498831 0.319642 0.347461 1.0000\n La La1 1.0 0.013026999999999997 0.824814 0.35857200000000017 1.0000\n Cu Cu1 1.0 0.008968999999999998 0.468033 0.496956 1.0000\n Cu Cu2 1.0 0.49504699999999996 0.976092 0.499326 1.0000\n Bi Bi1 1.0 0.48017399999999993 0.181853 0.855596 1.0000\n Bi Bi2 1.0 0.53039 0.775787 0.143303 1.0000\n Bi Bi3 1.0 0.026019999999999988 0.277508 0.143105 1.0000\n Bi Bi4 1.0 0.981592 0.681089 0.8552520000000002 1.0000\n O O1 1.0 0.9911429999999999 0.608461 0.723341 1.0000\n O O2 1.0 0.326941 0.293308 0.550143 1.0000\n O O3 1.0 0.16952999999999996 0.793113 0.536804 1.0000\n O O4 1.0 0.48103999999999997 0.683705 0.8591580000000003 1.0000\n O O5 1.0 0.4796689999999999 0.11462300000000013 0.7243360000000001 1.0000\n O O6 1.0 0.547997 0.8452659999999999 0.278203 1.0000\n O O7 1.0 0.830805 0.150093 0.452442 1.0000\n O O8 1.0 0.673065 0.6576480000000001 0.44637200000000005 1.0000\n O O9 1.0 0.527052 0.274818 0.141352 1.0000\n O O10 1.0 0.9803129999999999 0.18357500000000018 0.8592820000000003 1.0000\n O O11 1.0 0.029357999999999995 0.775036 0.141055 1.0000\n O O12 1.0 0.007660000000000002 0.36819299999999994 0.278687 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr3LaCu2Bi4O12Pa\n_chemical_formula_sum \"Sr3 La1 Cu2 Bi4 O12 Pa1\"\n_cell_length_a 4.56366946\n_cell_length_b 4.88141223\n_cell_length_c 16.208894570000002\n_cell_angle_alpha 97.10350344\n_cell_angle_beta 89.48129333000001\n_cell_angle_gamma 89.70229135\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.9917879999999999 0.120239 0.650192 1.0000\n Sr Sr2 1.0 0.49158799999999997 0.629105 0.653063 1.0000\n Sr Sr3 1.0 0.498831 0.319642 0.347461 1.0000\n La La1 1.0 0.013026999999999997 0.824814 0.35857200000000017 1.0000\n Cu Cu1 1.0 0.008968999999999998 0.468033 0.496956 1.0000\n Cu Cu2 1.0 0.49504699999999996 0.976092 0.499326 1.0000\n Bi Bi1 1.0 0.48017399999999993 0.181853 0.855596 1.0000\n Bi Bi2 1.0 0.53039 0.775787 0.143303 1.0000\n Bi Bi3 1.0 0.026019999999999988 0.277508 0.143105 1.0000\n Bi Bi4 1.0 0.981592 0.681089 0.8552520000000002 1.0000\n O O1 1.0 0.9911429999999999 0.608461 0.723341 1.0000\n O O2 1.0 0.326941 0.293308 0.550143 1.0000\n O O3 1.0 0.16952999999999996 0.793113 0.536804 1.0000\n O O4 1.0 0.48103999999999997 0.683705 0.8591580000000003 1.0000\n O O5 1.0 0.4796689999999999 0.11462300000000013 0.7243360000000001 1.0000\n O O6 1.0 0.547997 0.8452659999999999 0.278203 1.0000\n O O7 1.0 0.830805 0.150093 0.452442 1.0000\n O O8 1.0 0.673065 0.6576480000000001 0.44637200000000005 1.0000\n O O9 1.0 0.527052 0.274818 0.141352 1.0000\n O O10 1.0 0.9803129999999999 0.18357500000000018 0.8592820000000003 1.0000\n O O11 1.0 0.029357999999999995 0.775036 0.141055 1.0000\n O O12 1.0 0.007660000000000002 0.36819299999999994 0.278687 1.0000\n Pa Pa1 1.0 0.48029965999999985 0.3764007200000001 0.7863541200000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fc34bd0c-66b7-4ab1-ac82-eec55d39fee0", "mp_id": "mp-1195660", "action_prompt": "Insert a Ts atom in the line between atoms at indices 90 and 17, and the inserted atom must be 6.36 angstrom from atom at 90 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48\n_chemical_formula_sum \"Ba8 Ga2 B20 H14 O48\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48Ts\n_chemical_formula_sum \"Ba8 Ga2 B20 H14 O48 Ts1\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n Ts Ts1 1.0 0.8348583199999999 0.42670784 0.45225252 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1bb4bf7-c9ab-452a-b35f-9a7c8ddfab63", "mp_id": "mp-1100732", "action_prompt": "Insert a B atom in the line between atoms at indices 17 and 27, and the inserted atom must be 8.40 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 2.900659\n_cell_length_b 5.162968\n_cell_length_c 19.52455185\n_cell_angle_alpha 84.59949490000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.11711900000000003 0.122206 1.0000\n Li Li2 1.0 0.49999999999999994 0.36980799999999997 0.372396 1.0000\n Li Li3 1.0 0.49999999999999994 0.6301919999999998 0.627604 1.0000\n Li Li4 1.0 0.49999999999999994 0.8828809999999998 0.877794 1.0000\n Li Li5 1.0 0.0 0.612891 0.11926399999999998 1.0000\n Li Li6 1.0 0.0 0.8789359999999999 0.372028 1.0000\n Li Li7 1.0 0.0 0.12106399999999988 0.627972 1.0000\n Li Li8 1.0 0.0 0.38710900000000004 0.880736 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n Co Co1 1.0 0.0 0.24839199999999997 0.24899800000000002 1.0000\n Co Co2 1.0 0.0 0.7516079999999999 0.751002 1.0000\n Co Co3 1.0 0.49999999999999994 0.747313 0.24952499999999997 1.0000\n Co Co4 1.0 0.49999999999999994 2.1503581362990366e-17 0.4999999999999999 1.0000\n Co Co5 1.0 0.49999999999999994 0.25268699999999994 0.750475 1.0000\n O O1 1.0 0.49999999999999994 0.829932 0.055418 1.0000\n O O2 1.0 0.49999999999999994 0.067803 0.307214 1.0000\n O O3 1.0 0.49999999999999994 0.326815 0.55586 1.0000\n O O4 1.0 0.49999999999999994 0.569656 0.80706 1.0000\n O O5 1.0 0.0 0.28137199999999996 0.057970999999999995 1.0000\n O O6 1.0 0.0 0.564902 0.309038 1.0000\n O O7 1.0 0.0 0.8329920000000001 0.558323 1.0000\n O O8 1.0 0.0 0.07034699999999999 0.806827 1.0000\n O O9 1.0 0.49999999999999994 0.43034399999999995 0.19294 1.0000\n O O10 1.0 0.49999999999999994 0.6731849999999998 0.44414000000000003 1.0000\n O O11 1.0 0.49999999999999994 0.9321969999999999 0.692786 1.0000\n O O12 1.0 0.49999999999999994 0.17006799999999994 0.944582 1.0000\n O O13 1.0 0.0 0.929653 0.193173 1.0000\n O O14 1.0 0.0 0.167008 0.44167700000000004 1.0000\n O O15 1.0 0.0 0.435098 0.690962 1.0000\n O O16 1.0 0.0 0.718628 0.942029 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16B\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 B1\"\n_cell_length_a 2.900659\n_cell_length_b 5.162968\n_cell_length_c 19.52455185\n_cell_angle_alpha 84.59949490000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.49999999999999994 0.11711900000000003 0.122206 1.0000\n Li Li2 1.0 0.49999999999999994 0.36980799999999997 0.372396 1.0000\n Li Li3 1.0 0.49999999999999994 0.6301919999999998 0.627604 1.0000\n Li Li4 1.0 0.49999999999999994 0.8828809999999998 0.877794 1.0000\n Li Li5 1.0 0.0 0.612891 0.11926399999999998 1.0000\n Li Li6 1.0 0.0 0.8789359999999999 0.372028 1.0000\n Li Li7 1.0 0.0 0.12106399999999988 0.627972 1.0000\n Li Li8 1.0 0.0 0.38710900000000004 0.880736 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.5000000000000001 0.4999999999999999 1.0000\n Co Co1 1.0 0.0 0.24839199999999997 0.24899800000000002 1.0000\n Co Co2 1.0 0.0 0.7516079999999999 0.751002 1.0000\n Co Co3 1.0 0.49999999999999994 0.747313 0.24952499999999997 1.0000\n Co Co4 1.0 0.49999999999999994 2.1503581362990366e-17 0.4999999999999999 1.0000\n Co Co5 1.0 0.49999999999999994 0.25268699999999994 0.750475 1.0000\n O O1 1.0 0.49999999999999994 0.829932 0.055418 1.0000\n O O2 1.0 0.49999999999999994 0.067803 0.307214 1.0000\n O O3 1.0 0.49999999999999994 0.326815 0.55586 1.0000\n O O4 1.0 0.49999999999999994 0.569656 0.80706 1.0000\n O O5 1.0 0.0 0.28137199999999996 0.057970999999999995 1.0000\n O O6 1.0 0.0 0.564902 0.309038 1.0000\n O O7 1.0 0.0 0.8329920000000001 0.558323 1.0000\n O O8 1.0 0.0 0.07034699999999999 0.806827 1.0000\n O O9 1.0 0.49999999999999994 0.43034399999999995 0.19294 1.0000\n O O10 1.0 0.49999999999999994 0.6731849999999998 0.44414000000000003 1.0000\n O O11 1.0 0.49999999999999994 0.9321969999999999 0.692786 1.0000\n O O12 1.0 0.49999999999999994 0.17006799999999994 0.944582 1.0000\n O O13 1.0 0.0 0.929653 0.193173 1.0000\n O O14 1.0 0.0 0.167008 0.44167700000000004 1.0000\n O O15 1.0 0.0 0.435098 0.690962 1.0000\n O O16 1.0 0.0 0.718628 0.942029 1.0000\n B B1 1.0 0.49999999999999994 0.13652507999999994 0.735525296 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40cd0455-fc53-4f44-a017-c9fd70978fef", "mp_id": "mp-1189263", "action_prompt": "Insert a Cf atom in the line between atoms at indices 12 and 1, and the inserted atom must be 1.05 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd2N4O12\n_chemical_formula_sum \"Pd2 N4 O12\"\n_cell_length_a 4.909907\n_cell_length_b 6.199307\n_cell_length_c 8.2597514\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.00392722000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 4.522379037424361e-17 0.49999999999999994 0.4999999999999998 1.0000\n N N1 1.0 0.718763 0.315323 0.1758329999999999 1.0000\n N N2 1.0 0.718763 0.184677 0.675833 1.0000\n N N3 1.0 0.2812370000000001 0.6846770000000001 0.824167 1.0000\n N N4 1.0 0.28123700000000007 0.815323 0.32416699999999987 1.0000\n O O1 1.0 0.69039 0.19108700000000003 0.046274999999999976 1.0000\n O O2 1.0 0.6903899999999998 0.308913 0.5462749999999996 1.0000\n O O3 1.0 0.3096099999999999 0.808913 0.9537249999999997 1.0000\n O O4 1.0 0.30961000000000005 0.691087 0.453725 1.0000\n O O5 1.0 0.9657900000000001 0.313453 0.290867 1.0000\n O O6 1.0 0.9657899999999999 0.186547 0.7908669999999997 1.0000\n O O7 1.0 0.03421000000000001 0.686547 0.709133 1.0000\n O O8 1.0 0.03420999999999994 0.8134530000000001 0.20913299999999993 1.0000\n O O9 1.0 0.517713 0.426229 0.18463999999999992 1.0000\n O O10 1.0 0.5177129999999999 0.073771 0.6846399999999997 1.0000\n O O11 1.0 0.4822869999999999 0.5737710000000001 0.8153599999999998 1.0000\n O O12 1.0 0.482287 0.926229 0.31536 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd2N4O12Cf\n_chemical_formula_sum \"Pd2 N4 O12 Cf1\"\n_cell_length_a 4.909907\n_cell_length_b 6.199307\n_cell_length_c 8.2597514\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.00392722000001\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.0 0.0 0.0 1.0000\n Pd Pd2 1.0 4.522379037424361e-17 0.49999999999999994 0.4999999999999998 1.0000\n N N1 1.0 0.718763 0.315323 0.1758329999999999 1.0000\n N N2 1.0 0.718763 0.184677 0.675833 1.0000\n N N3 1.0 0.2812370000000001 0.6846770000000001 0.824167 1.0000\n N N4 1.0 0.28123700000000007 0.815323 0.32416699999999987 1.0000\n O O1 1.0 0.69039 0.19108700000000003 0.046274999999999976 1.0000\n O O2 1.0 0.6903899999999998 0.308913 0.5462749999999996 1.0000\n O O3 1.0 0.3096099999999999 0.808913 0.9537249999999997 1.0000\n O O4 1.0 0.30961000000000005 0.691087 0.453725 1.0000\n O O5 1.0 0.9657900000000001 0.313453 0.290867 1.0000\n O O6 1.0 0.9657899999999999 0.186547 0.7908669999999997 1.0000\n O O7 1.0 0.03421000000000001 0.686547 0.709133 1.0000\n O O8 1.0 0.03420999999999994 0.8134530000000001 0.20913299999999993 1.0000\n O O9 1.0 0.517713 0.426229 0.18463999999999992 1.0000\n O O10 1.0 0.5177129999999999 0.073771 0.6846399999999997 1.0000\n O O11 1.0 0.4822869999999999 0.5737710000000001 0.8153599999999998 1.0000\n O O12 1.0 0.482287 0.926229 0.31536 1.0000\n Cf Cf1 1.0 0.016694479999999973 0.591034936 0.6020569039999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ecf6a8ea-084a-4fbe-adeb-534469b4e4b3", "mp_id": "mp-1113414", "action_prompt": "Insert a Er atom in the line between atoms at indices 5 and 0, and the inserted atom must be 1.32 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2InAuI6\n_chemical_formula_sum \"Cs2 In1 Au1 I6\"\n_cell_length_a 8.47478367\n_cell_length_b 8.47478367\n_cell_length_c 8.47478367\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n I I1 1.0 0.7479579999999999 0.25204200000000004 0.252042 1.0000\n I I2 1.0 0.25204200000000004 0.252042 0.747958 1.0000\n I I3 1.0 0.252042 0.747958 0.747958 1.0000\n I I4 1.0 0.252042 0.747958 0.252042 1.0000\n I I5 1.0 0.7479579999999999 0.252042 0.747958 1.0000\n I I6 1.0 0.7479580000000001 0.747958 0.252042 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2InAuI6Er\n_chemical_formula_sum \"Cs2 In1 Au1 I6 Er1\"\n_cell_length_a 8.47478367\n_cell_length_b 8.47478367\n_cell_length_c 8.47478367\n_cell_angle_alpha 59.999999999999986\n_cell_angle_beta 59.999999999999986\n_cell_angle_gamma 59.999999999999986\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.75 0.75 0.75 1.0000\n Cs Cs2 1.0 0.25 0.25 0.25 1.0000\n In In1 1.0 0.0 0.0 0.0 1.0000\n Au Au1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n I I1 1.0 0.7479579999999999 0.25204200000000004 0.252042 1.0000\n I I2 1.0 0.25204200000000004 0.252042 0.747958 1.0000\n I I3 1.0 0.252042 0.747958 0.747958 1.0000\n I I4 1.0 0.252042 0.747958 0.252042 1.0000\n I I5 1.0 0.7479579999999999 0.252042 0.747958 1.0000\n I I6 1.0 0.7479580000000001 0.747958 0.252042 1.0000\n Er Er1 1.0 0.34217239800000004 0.342172398 0.748327602 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0eb7b188-9459-4c7c-853c-7efbd769ab41", "mp_id": "mp-567194", "action_prompt": "Insert a Mn atom in the line between atoms at indices 21 and 67, and the inserted atom must be 2.23 angstrom from atom at 21 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn8Nb36Ge32\n_chemical_formula_sum \"Mn8 Nb36 Ge32\"\n_cell_length_a 5.336457\n_cell_length_b 14.002561\n_cell_length_c 16.848987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.193521 0.249407 1.0000\n Mn Mn2 1.0 0.75 0.806479 0.750593 1.0000\n Mn Mn3 1.0 0.75 0.306479 0.749407 1.0000\n Mn Mn4 1.0 0.25 0.6935210000000003 0.250593 1.0000\n Mn Mn5 1.0 0.25 0.8638310000000003 0.339357 1.0000\n Mn Mn6 1.0 0.75 0.636169 0.839357 1.0000\n Mn Mn7 1.0 0.75 0.13616900000000004 0.660643 1.0000\n Mn Mn8 1.0 0.25 0.363831 0.160643 1.0000\n Nb Nb1 1.0 0.25 0.7470900000000003 0.5273169999999999 1.0000\n Nb Nb2 1.0 0.25 0.37434600000000007 0.497288 1.0000\n Nb Nb3 1.0 0.75 0.5668420000000001 0.304602 1.0000\n Nb Nb4 1.0 0.0035709999999999995 0.364449 0.323934 1.0000\n Nb Nb5 1.0 0.25 0.24709000000000006 0.972683 1.0000\n Nb Nb6 1.0 0.999554 0.05883400000000002 0.379821 1.0000\n Nb Nb7 1.0 0.75 0.25291 0.472683 1.0000\n Nb Nb8 1.0 0.25 0.04947200000000002 0.094867 1.0000\n Nb Nb9 1.0 0.25 0.8743460000000003 0.002712 1.0000\n Nb Nb10 1.0 0.500446 0.558834 0.120179 1.0000\n Nb Nb11 1.0 0.999554 0.558834 0.120179 1.0000\n Nb Nb12 1.0 0.75 0.3709030000000001 0.041738 1.0000\n Nb Nb13 1.0 0.75 0.75291 0.027317 1.0000\n Nb Nb14 1.0 0.500446 0.05883400000000002 0.379821 1.0000\n Nb Nb15 1.0 0.75 0.125654 0.997288 1.0000\n Nb Nb16 1.0 0.25 0.933158 0.804602 1.0000\n Nb Nb17 1.0 0.49642899999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb18 1.0 0.75 0.4505280000000001 0.594867 1.0000\n Nb Nb19 1.0 0.25 0.629097 0.9582619999999998 1.0000\n Nb Nb20 1.0 0.000446 0.9411660000000003 0.620179 1.0000\n Nb Nb21 1.0 0.499554 0.4411660000000001 0.879821 1.0000\n Nb Nb22 1.0 0.25 0.549472 0.405133 1.0000\n Nb Nb23 1.0 0.25 0.12909700000000002 0.541738 1.0000\n Nb Nb24 1.0 0.0035709999999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb25 1.0 0.503571 0.635551 0.676066 1.0000\n Nb Nb26 1.0 0.49642899999999995 0.364449 0.323934 1.0000\n Nb Nb27 1.0 0.996429 0.135551 0.823934 1.0000\n Nb Nb28 1.0 0.503571 0.135551 0.823934 1.0000\n Nb Nb29 1.0 0.000446 0.4411660000000001 0.879821 1.0000\n Nb Nb30 1.0 0.75 0.950528 0.9051329999999999 1.0000\n Nb Nb31 1.0 0.25 0.433158 0.695398 1.0000\n Nb Nb32 1.0 0.75 0.625654 0.502712 1.0000\n Nb Nb33 1.0 0.75 0.8709030000000003 0.458262 1.0000\n Nb Nb34 1.0 0.499554 0.9411660000000003 0.620179 1.0000\n Nb Nb35 1.0 0.75 0.066842 0.195398 1.0000\n Nb Nb36 1.0 0.996429 0.635551 0.676066 1.0000\n Ge Ge1 1.0 0.75 0.9513950000000003 0.060338 1.0000\n Ge Ge2 1.0 0.25 0.548605 0.560338 1.0000\n Ge Ge3 1.0 0.75 0.561355 0.9797499999999999 1.0000\n Ge Ge4 1.0 0.25 0.5869140000000003 0.805571 1.0000\n Ge Ge5 1.0 0.497443 0.280843 0.619306 1.0000\n Ge Ge6 1.0 0.002557 0.7808430000000002 0.880694 1.0000\n Ge Ge7 1.0 0.25 0.9386450000000003 0.47975000000000007 1.0000\n Ge Ge8 1.0 0.997443 0.719157 0.380694 1.0000\n Ge Ge9 1.0 0.502557 0.719157 0.380694 1.0000\n Ge Ge10 1.0 0.25 0.048605 0.939662 1.0000\n Ge Ge11 1.0 0.75 0.4892130000000002 0.74704 1.0000\n Ge Ge12 1.0 0.25 0.4386450000000001 0.02025 1.0000\n Ge Ge13 1.0 0.25 0.7967700000000003 0.694701 1.0000\n Ge Ge14 1.0 0.25 0.510787 0.25296 1.0000\n Ge Ge15 1.0 0.75 0.41308600000000006 0.19442899999999996 1.0000\n Ge Ge16 1.0 0.25 0.29677000000000014 0.805299 1.0000\n Ge Ge17 1.0 0.75 0.989213 0.75296 1.0000\n Ge Ge18 1.0 0.25 0.724465 0.097374 1.0000\n Ge Ge19 1.0 0.002557 0.280843 0.619306 1.0000\n Ge Ge20 1.0 0.25 0.010787 0.24704 1.0000\n Ge Ge21 1.0 0.75 0.45139500000000016 0.439662 1.0000\n Ge Ge22 1.0 0.75 0.913086 0.305571 1.0000\n Ge Ge23 1.0 0.75 0.70323 0.194701 1.0000\n Ge Ge24 1.0 0.75 0.20323000000000002 0.305299 1.0000\n Ge Ge25 1.0 0.75 0.275535 0.902626 1.0000\n Ge Ge26 1.0 0.25 0.22446500000000005 0.402626 1.0000\n Ge Ge27 1.0 0.75 0.061355 0.52025 1.0000\n Ge Ge28 1.0 0.497443 0.7808430000000002 0.880694 1.0000\n Ge Ge29 1.0 0.25 0.086914 0.694429 1.0000\n Ge Ge30 1.0 0.997443 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge31 1.0 0.502557 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge32 1.0 0.75 0.7755350000000003 0.597374 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn8Nb36Ge32Mn\n_chemical_formula_sum \"Mn9 Nb36 Ge32\"\n_cell_length_a 5.336457\n_cell_length_b 14.002561\n_cell_length_c 16.848987\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.25 0.193521 0.249407 1.0000\n Mn Mn2 1.0 0.75 0.806479 0.750593 1.0000\n Mn Mn3 1.0 0.75 0.306479 0.749407 1.0000\n Mn Mn4 1.0 0.25 0.6935210000000003 0.250593 1.0000\n Mn Mn5 1.0 0.25 0.8638310000000003 0.339357 1.0000\n Mn Mn6 1.0 0.75 0.636169 0.839357 1.0000\n Mn Mn7 1.0 0.75 0.13616900000000004 0.660643 1.0000\n Mn Mn8 1.0 0.25 0.363831 0.160643 1.0000\n Nb Nb1 1.0 0.25 0.7470900000000003 0.5273169999999999 1.0000\n Nb Nb2 1.0 0.25 0.37434600000000007 0.497288 1.0000\n Nb Nb3 1.0 0.75 0.5668420000000001 0.304602 1.0000\n Nb Nb4 1.0 0.0035709999999999995 0.364449 0.323934 1.0000\n Nb Nb5 1.0 0.25 0.24709000000000006 0.972683 1.0000\n Nb Nb6 1.0 0.999554 0.05883400000000002 0.379821 1.0000\n Nb Nb7 1.0 0.75 0.25291 0.472683 1.0000\n Nb Nb8 1.0 0.25 0.04947200000000002 0.094867 1.0000\n Nb Nb9 1.0 0.25 0.8743460000000003 0.002712 1.0000\n Nb Nb10 1.0 0.500446 0.558834 0.120179 1.0000\n Nb Nb11 1.0 0.999554 0.558834 0.120179 1.0000\n Nb Nb12 1.0 0.75 0.3709030000000001 0.041738 1.0000\n Nb Nb13 1.0 0.75 0.75291 0.027317 1.0000\n Nb Nb14 1.0 0.500446 0.05883400000000002 0.379821 1.0000\n Nb Nb15 1.0 0.75 0.125654 0.997288 1.0000\n Nb Nb16 1.0 0.25 0.933158 0.804602 1.0000\n Nb Nb17 1.0 0.49642899999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb18 1.0 0.75 0.4505280000000001 0.594867 1.0000\n Nb Nb19 1.0 0.25 0.629097 0.9582619999999998 1.0000\n Nb Nb20 1.0 0.000446 0.9411660000000003 0.620179 1.0000\n Nb Nb21 1.0 0.499554 0.4411660000000001 0.879821 1.0000\n Nb Nb22 1.0 0.25 0.549472 0.405133 1.0000\n Nb Nb23 1.0 0.25 0.12909700000000002 0.541738 1.0000\n Nb Nb24 1.0 0.0035709999999999995 0.8644490000000002 0.176066 1.0000\n Nb Nb25 1.0 0.503571 0.635551 0.676066 1.0000\n Nb Nb26 1.0 0.49642899999999995 0.364449 0.323934 1.0000\n Nb Nb27 1.0 0.996429 0.135551 0.823934 1.0000\n Nb Nb28 1.0 0.503571 0.135551 0.823934 1.0000\n Nb Nb29 1.0 0.000446 0.4411660000000001 0.879821 1.0000\n Nb Nb30 1.0 0.75 0.950528 0.9051329999999999 1.0000\n Nb Nb31 1.0 0.25 0.433158 0.695398 1.0000\n Nb Nb32 1.0 0.75 0.625654 0.502712 1.0000\n Nb Nb33 1.0 0.75 0.8709030000000003 0.458262 1.0000\n Nb Nb34 1.0 0.499554 0.9411660000000003 0.620179 1.0000\n Nb Nb35 1.0 0.75 0.066842 0.195398 1.0000\n Nb Nb36 1.0 0.996429 0.635551 0.676066 1.0000\n Ge Ge1 1.0 0.75 0.9513950000000003 0.060338 1.0000\n Ge Ge2 1.0 0.25 0.548605 0.560338 1.0000\n Ge Ge3 1.0 0.75 0.561355 0.9797499999999999 1.0000\n Ge Ge4 1.0 0.25 0.5869140000000003 0.805571 1.0000\n Ge Ge5 1.0 0.497443 0.280843 0.619306 1.0000\n Ge Ge6 1.0 0.002557 0.7808430000000002 0.880694 1.0000\n Ge Ge7 1.0 0.25 0.9386450000000003 0.47975000000000007 1.0000\n Ge Ge8 1.0 0.997443 0.719157 0.380694 1.0000\n Ge Ge9 1.0 0.502557 0.719157 0.380694 1.0000\n Ge Ge10 1.0 0.25 0.048605 0.939662 1.0000\n Ge Ge11 1.0 0.75 0.4892130000000002 0.74704 1.0000\n Ge Ge12 1.0 0.25 0.4386450000000001 0.02025 1.0000\n Ge Ge13 1.0 0.25 0.7967700000000003 0.694701 1.0000\n Ge Ge14 1.0 0.25 0.510787 0.25296 1.0000\n Ge Ge15 1.0 0.75 0.41308600000000006 0.19442899999999996 1.0000\n Ge Ge16 1.0 0.25 0.29677000000000014 0.805299 1.0000\n Ge Ge17 1.0 0.75 0.989213 0.75296 1.0000\n Ge Ge18 1.0 0.25 0.724465 0.097374 1.0000\n Ge Ge19 1.0 0.002557 0.280843 0.619306 1.0000\n Ge Ge20 1.0 0.25 0.010787 0.24704 1.0000\n Ge Ge21 1.0 0.75 0.45139500000000016 0.439662 1.0000\n Ge Ge22 1.0 0.75 0.913086 0.305571 1.0000\n Ge Ge23 1.0 0.75 0.70323 0.194701 1.0000\n Ge Ge24 1.0 0.75 0.20323000000000002 0.305299 1.0000\n Ge Ge25 1.0 0.75 0.275535 0.902626 1.0000\n Ge Ge26 1.0 0.25 0.22446500000000005 0.402626 1.0000\n Ge Ge27 1.0 0.75 0.061355 0.52025 1.0000\n Ge Ge28 1.0 0.497443 0.7808430000000002 0.880694 1.0000\n Ge Ge29 1.0 0.25 0.086914 0.694429 1.0000\n Ge Ge30 1.0 0.997443 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge31 1.0 0.502557 0.21915700000000005 0.11930600000000001 1.0000\n Ge Ge32 1.0 0.75 0.7755350000000003 0.597374 1.0000\n Mn Mn9 1.0 0.7048307260000001 0.17709432400000003 0.31878748199999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "75a78170-5069-4019-9848-3685e8c545c0", "mp_id": "mp-758705", "action_prompt": "Insert a Co atom in the line between atoms at indices 5 and 10, and the inserted atom must be 0.79 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Fe8B8O24\n_chemical_formula_sum \"Li4 Fe8 B8 O24\"\n_cell_length_a 5.24061526\n_cell_length_b 9.15571646\n_cell_length_c 11.324805590000002\n_cell_angle_alpha 66.50654905\n_cell_angle_beta 77.06653165\n_cell_angle_gamma 89.07226698\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9677999999999999 0.9614349999999997 0.4066100000000001 1.0000\n Li Li2 1.0 0.7091819999999998 0.7312820000000001 0.905642 1.0000\n Li Li3 1.0 0.517637 0.495236 0.654171 1.0000\n Li Li4 1.0 0.23682999999999998 0.24929399999999996 0.155089 1.0000\n Fe Fe1 1.0 0.9835990000000001 0.6410679999999999 0.375947 1.0000\n Fe Fe2 1.0 0.7391010000000001 0.07287899999999996 0.882446 1.0000\n Fe Fe3 1.0 0.5071260000000001 0.8514079999999997 0.63199 1.0000\n Fe Fe4 1.0 0.7679419999999999 0.436332 0.12785 1.0000\n Fe Fe5 1.0 0.22463500000000008 0.559896 0.8776739999999998 1.0000\n Fe Fe6 1.0 0.47654399999999997 0.15335399999999996 0.384691 1.0000\n Fe Fe7 1.0 0.03535999999999989 0.33671399999999996 0.630313 1.0000\n Fe Fe8 1.0 0.24863500000000005 0.931416 0.128234 1.0000\n B B1 1.0 0.978749 0.3056229999999999 0.375507 1.0000\n B B2 1.0 0.7356239999999998 0.399606 0.873693 1.0000\n B B3 1.0 0.537672 0.185773 0.634059 1.0000\n B B4 1.0 0.757818 0.112799 0.128806 1.0000\n B B5 1.0 0.470195 0.8163350000000001 0.380877 1.0000\n B B6 1.0 0.23596200000000003 0.897059 0.876411 1.0000\n B B7 1.0 0.009688000000000026 0.6818699999999995 0.6257 1.0000\n B B8 1.0 0.269521 0.596436 0.126774 1.0000\n O O1 1.0 0.972757 0.9024169999999999 0.88021 1.0000\n O O2 1.0 0.8873670000000001 0.285707 0.847194 1.0000\n O O3 1.0 0.838766 0.49607999999999997 0.927397 1.0000\n O O4 1.0 0.869604 0.81496 0.619331 1.0000\n O O5 1.0 0.914263 0.5662909999999999 0.596013 1.0000\n O O6 1.0 0.7545710000000001 0.14913300000000002 0.687782 1.0000\n O O7 1.0 0.7451840000000001 0.3267679999999999 0.329658 1.0000\n O O8 1.0 0.4946249999999999 0.422237 0.849096 1.0000\n O O9 1.0 0.38545899999999994 0.791446 0.828549 1.0000\n O O10 1.0 0.565575 0.934683 0.424234 1.0000\n O O11 1.0 0.6116260000000001 0.693812 0.385014 1.0000\n O O12 1.0 0.36910499999999996 0.985193 0.9209010000000001 1.0000\n O O13 1.0 0.640102 0.028588000000000002 0.075908 1.0000\n O O14 1.0 0.408417 0.31565 0.626136 1.0000\n O O15 1.0 0.45573899999999995 0.082187 0.579594 1.0000\n O O16 1.0 0.596856 0.220359 0.171789 1.0000\n O O17 1.0 0.540014 0.599201 0.10664499999999999 1.0000\n O O18 1.0 0.25272000000000006 0.670897 0.663053 1.0000\n O O19 1.0 0.23212799999999995 0.84478 0.344373 1.0000\n O O20 1.0 0.05956999999999998 0.40380999999999995 0.4236170000000001 1.0000\n O O21 1.0 0.124484 0.18041 0.362327 1.0000\n O O22 1.0 0.14940600000000004 0.485106 0.091914 1.0000\n O O23 1.0 0.128667 0.6976339999999999 0.170781 1.0000\n O O24 1.0 0.007704999999999993 0.10116899999999998 0.144487 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Fe8B8O24Co\n_chemical_formula_sum \"Li4 Fe8 B8 O24 Co1\"\n_cell_length_a 5.24061526\n_cell_length_b 9.15571646\n_cell_length_c 11.324805590000002\n_cell_angle_alpha 66.50654905\n_cell_angle_beta 77.06653165\n_cell_angle_gamma 89.07226698\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.9677999999999999 0.9614349999999997 0.4066100000000001 1.0000\n Li Li2 1.0 0.7091819999999998 0.7312820000000001 0.905642 1.0000\n Li Li3 1.0 0.517637 0.495236 0.654171 1.0000\n Li Li4 1.0 0.23682999999999998 0.24929399999999996 0.155089 1.0000\n Fe Fe1 1.0 0.9835990000000001 0.6410679999999999 0.375947 1.0000\n Fe Fe2 1.0 0.7391010000000001 0.07287899999999996 0.882446 1.0000\n Fe Fe3 1.0 0.5071260000000001 0.8514079999999997 0.63199 1.0000\n Fe Fe4 1.0 0.7679419999999999 0.436332 0.12785 1.0000\n Fe Fe5 1.0 0.22463500000000008 0.559896 0.8776739999999998 1.0000\n Fe Fe6 1.0 0.47654399999999997 0.15335399999999996 0.384691 1.0000\n Fe Fe7 1.0 0.03535999999999989 0.33671399999999996 0.630313 1.0000\n Fe Fe8 1.0 0.24863500000000005 0.931416 0.128234 1.0000\n B B1 1.0 0.978749 0.3056229999999999 0.375507 1.0000\n B B2 1.0 0.7356239999999998 0.399606 0.873693 1.0000\n B B3 1.0 0.537672 0.185773 0.634059 1.0000\n B B4 1.0 0.757818 0.112799 0.128806 1.0000\n B B5 1.0 0.470195 0.8163350000000001 0.380877 1.0000\n B B6 1.0 0.23596200000000003 0.897059 0.876411 1.0000\n B B7 1.0 0.009688000000000026 0.6818699999999995 0.6257 1.0000\n B B8 1.0 0.269521 0.596436 0.126774 1.0000\n O O1 1.0 0.972757 0.9024169999999999 0.88021 1.0000\n O O2 1.0 0.8873670000000001 0.285707 0.847194 1.0000\n O O3 1.0 0.838766 0.49607999999999997 0.927397 1.0000\n O O4 1.0 0.869604 0.81496 0.619331 1.0000\n O O5 1.0 0.914263 0.5662909999999999 0.596013 1.0000\n O O6 1.0 0.7545710000000001 0.14913300000000002 0.687782 1.0000\n O O7 1.0 0.7451840000000001 0.3267679999999999 0.329658 1.0000\n O O8 1.0 0.4946249999999999 0.422237 0.849096 1.0000\n O O9 1.0 0.38545899999999994 0.791446 0.828549 1.0000\n O O10 1.0 0.565575 0.934683 0.424234 1.0000\n O O11 1.0 0.6116260000000001 0.693812 0.385014 1.0000\n O O12 1.0 0.36910499999999996 0.985193 0.9209010000000001 1.0000\n O O13 1.0 0.640102 0.028588000000000002 0.075908 1.0000\n O O14 1.0 0.408417 0.31565 0.626136 1.0000\n O O15 1.0 0.45573899999999995 0.082187 0.579594 1.0000\n O O16 1.0 0.596856 0.220359 0.171789 1.0000\n O O17 1.0 0.540014 0.599201 0.10664499999999999 1.0000\n O O18 1.0 0.25272000000000006 0.670897 0.663053 1.0000\n O O19 1.0 0.23212799999999995 0.84478 0.344373 1.0000\n O O20 1.0 0.05956999999999998 0.40380999999999995 0.4236170000000001 1.0000\n O O21 1.0 0.124484 0.18041 0.362327 1.0000\n O O22 1.0 0.14940600000000004 0.485106 0.091914 1.0000\n O O23 1.0 0.128667 0.6976339999999999 0.170781 1.0000\n O O24 1.0 0.007704999999999993 0.10116899999999998 0.144487 1.0000\n Co Co1 1.0 0.6307248860000001 0.11350958999999998 0.843617518 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6cdd61dd-3b82-4784-84dd-23f98f4e83e2", "mp_id": "mp-1221029", "action_prompt": "Insert a Ar atom in the line between atoms at indices 5 and 23, and the inserted atom must be 3.54 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural NaPr9Ge6O26\n_chemical_formula_sum \"Na1 Pr9 Ge6 O26\"\n_cell_length_a 9.90787573\n_cell_length_b 9.90787573\n_cell_length_c 7.246707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999818999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.666667 0.333333 0.5078650000000001 1.0000\n Pr Pr1 1.0 0.333333 0.666667 0.001074 1.0000\n Pr Pr2 1.0 0.333333 0.666667 0.500668 1.0000\n Pr Pr3 1.0 0.666667 0.333333 0.0002380000000000001 1.0000\n Pr Pr4 1.0 0.767011 0.007176 0.7499890000000003 1.0000\n Pr Pr5 1.0 0.9928239999999999 0.759835 0.7499890000000003 1.0000\n Pr Pr6 1.0 0.240165 0.232989 0.7499890000000003 1.0000\n Pr Pr7 1.0 0.230358 0.992877 0.2517400000000001 1.0000\n Pr Pr8 1.0 0.007122999999999986 0.237481 0.2517400000000001 1.0000\n Pr Pr9 1.0 0.7625189999999997 0.769642 0.2517400000000001 1.0000\n Ge Ge1 1.0 0.602116 0.627319 0.7519010000000004 1.0000\n Ge Ge2 1.0 0.372681 0.9747980000000002 0.7519010000000004 1.0000\n Ge Ge3 1.0 0.025201999999999995 0.397884 0.7519010000000004 1.0000\n Ge Ge4 1.0 0.40266 0.372089 0.2522750000000001 1.0000\n Ge Ge5 1.0 0.627911 0.030570999999999997 0.2522750000000001 1.0000\n Ge Ge6 1.0 0.9694289999999999 0.59734 0.2522750000000001 1.0000\n O O1 1.0 0.6956819999999999 0.518583 0.7578930000000004 1.0000\n O O2 1.0 0.48141699999999993 0.177099 0.7578930000000004 1.0000\n O O3 1.0 0.8229009999999999 0.304318 0.7578930000000004 1.0000\n O O4 1.0 0.318113 0.49370600000000003 0.25125400000000003 1.0000\n O O5 1.0 0.506294 0.824407 0.25125400000000003 1.0000\n O O6 1.0 0.17559299999999997 0.681887 0.25125400000000003 1.0000\n O O7 1.0 0.0 0.0 0.7497250000000003 1.0000\n O O8 1.0 0.0 0.0 0.2414100000000001 1.0000\n O O9 1.0 0.651828 0.752192 0.5563950000000003 1.0000\n O O10 1.0 0.24780799999999997 0.899636 0.5563950000000003 1.0000\n O O11 1.0 0.100364 0.348172 0.5563950000000003 1.0000\n O O12 1.0 0.34057499999999996 0.245586 0.05727400000000002 1.0000\n O O13 1.0 0.7544139999999998 0.094989 0.05727400000000002 1.0000\n O O14 1.0 0.9050109999999999 0.659425 0.05727400000000002 1.0000\n O O15 1.0 0.32030299999999995 0.238222 0.436719 1.0000\n O O16 1.0 0.761778 0.082081 0.436719 1.0000\n O O17 1.0 0.917919 0.679697 0.436719 1.0000\n O O18 1.0 0.6516649999999998 0.756544 0.9442980000000003 1.0000\n O O19 1.0 0.24345600000000003 0.895121 0.9442980000000003 1.0000\n O O20 1.0 0.10487899999999999 0.348335 0.9442980000000003 1.0000\n O O21 1.0 0.393927 0.525796 0.7501780000000003 1.0000\n O O22 1.0 0.47420399999999996 0.868131 0.7501780000000003 1.0000\n O O23 1.0 0.131869 0.606073 0.7501780000000003 1.0000\n O O24 1.0 0.606876 0.479636 0.2397450000000001 1.0000\n O O25 1.0 0.520364 0.12724 0.2397450000000001 1.0000\n O O26 1.0 0.87276 0.393124 0.2397450000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural NaPr9Ge6O26Ar\n_chemical_formula_sum \"Na1 Pr9 Ge6 O26 Ar1\"\n_cell_length_a 9.90787573\n_cell_length_b 9.90787573\n_cell_length_c 7.246707\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999818999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.666667 0.333333 0.5078650000000001 1.0000\n Pr Pr1 1.0 0.333333 0.666667 0.001074 1.0000\n Pr Pr2 1.0 0.333333 0.666667 0.500668 1.0000\n Pr Pr3 1.0 0.666667 0.333333 0.0002380000000000001 1.0000\n Pr Pr4 1.0 0.767011 0.007176 0.7499890000000003 1.0000\n Pr Pr5 1.0 0.9928239999999999 0.759835 0.7499890000000003 1.0000\n Pr Pr6 1.0 0.240165 0.232989 0.7499890000000003 1.0000\n Pr Pr7 1.0 0.230358 0.992877 0.2517400000000001 1.0000\n Pr Pr8 1.0 0.007122999999999986 0.237481 0.2517400000000001 1.0000\n Pr Pr9 1.0 0.7625189999999997 0.769642 0.2517400000000001 1.0000\n Ge Ge1 1.0 0.602116 0.627319 0.7519010000000004 1.0000\n Ge Ge2 1.0 0.372681 0.9747980000000002 0.7519010000000004 1.0000\n Ge Ge3 1.0 0.025201999999999995 0.397884 0.7519010000000004 1.0000\n Ge Ge4 1.0 0.40266 0.372089 0.2522750000000001 1.0000\n Ge Ge5 1.0 0.627911 0.030570999999999997 0.2522750000000001 1.0000\n Ge Ge6 1.0 0.9694289999999999 0.59734 0.2522750000000001 1.0000\n O O1 1.0 0.6956819999999999 0.518583 0.7578930000000004 1.0000\n O O2 1.0 0.48141699999999993 0.177099 0.7578930000000004 1.0000\n O O3 1.0 0.8229009999999999 0.304318 0.7578930000000004 1.0000\n O O4 1.0 0.318113 0.49370600000000003 0.25125400000000003 1.0000\n O O5 1.0 0.506294 0.824407 0.25125400000000003 1.0000\n O O6 1.0 0.17559299999999997 0.681887 0.25125400000000003 1.0000\n O O7 1.0 0.0 0.0 0.7497250000000003 1.0000\n O O8 1.0 0.0 0.0 0.2414100000000001 1.0000\n O O9 1.0 0.651828 0.752192 0.5563950000000003 1.0000\n O O10 1.0 0.24780799999999997 0.899636 0.5563950000000003 1.0000\n O O11 1.0 0.100364 0.348172 0.5563950000000003 1.0000\n O O12 1.0 0.34057499999999996 0.245586 0.05727400000000002 1.0000\n O O13 1.0 0.7544139999999998 0.094989 0.05727400000000002 1.0000\n O O14 1.0 0.9050109999999999 0.659425 0.05727400000000002 1.0000\n O O15 1.0 0.32030299999999995 0.238222 0.436719 1.0000\n O O16 1.0 0.761778 0.082081 0.436719 1.0000\n O O17 1.0 0.917919 0.679697 0.436719 1.0000\n O O18 1.0 0.6516649999999998 0.756544 0.9442980000000003 1.0000\n O O19 1.0 0.24345600000000003 0.895121 0.9442980000000003 1.0000\n O O20 1.0 0.10487899999999999 0.348335 0.9442980000000003 1.0000\n O O21 1.0 0.393927 0.525796 0.7501780000000003 1.0000\n O O22 1.0 0.47420399999999996 0.868131 0.7501780000000003 1.0000\n O O23 1.0 0.131869 0.606073 0.7501780000000003 1.0000\n O O24 1.0 0.606876 0.479636 0.2397450000000001 1.0000\n O O25 1.0 0.520364 0.12724 0.2397450000000001 1.0000\n O O26 1.0 0.87276 0.393124 0.2397450000000001 1.0000\n Ar Ar1 1.0 0.628457592 0.480975555 0.5633405070000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9219915b-2491-430c-814d-d6c6f40482d3", "mp_id": "mp-608522", "action_prompt": "Insert a Br atom in the line between atoms at indices 45 and 0, and the inserted atom must be 3.66 angstrom from atom at 45 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sb4Mo20O62\n_chemical_formula_sum \"Sb4 Mo20 O62\"\n_cell_length_a 7.40808\n_cell_length_b 8.194364\n_cell_length_c 20.430667\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.6792880000000002 0.728373 0.25 1.0000\n Sb Sb2 1.0 0.6723180000000003 0.260031 0.25 1.0000\n Sb Sb3 1.0 0.6723180000000003 0.739969 0.75 1.0000\n Sb Sb4 1.0 0.6792880000000002 0.27162699999999984 0.75 1.0000\n Mo Mo1 1.0 0.9955320000000003 0.20603899999999992 0.41066100000000005 1.0000\n Mo Mo2 1.0 0.0038600000000000015 0.706107 0.41035600000000005 1.0000\n Mo Mo3 1.0 0.49808300000000016 0.710774 0.9114060000000002 1.0000\n Mo Mo4 1.0 0.22363700000000009 0.293661 0.25 1.0000\n Mo Mo5 1.0 0.0038600000000000015 0.706107 0.08964400000000002 1.0000\n Mo Mo6 1.0 0.9955320000000003 0.20603899999999992 0.089339 1.0000\n Mo Mo7 1.0 0.0038600000000000015 0.293893 0.589644 1.0000\n Mo Mo8 1.0 0.0038600000000000015 0.293893 0.910356 1.0000\n Mo Mo9 1.0 0.231927 0.793684 0.25 1.0000\n Mo Mo10 1.0 0.506241 0.788735 0.089751 1.0000\n Mo Mo11 1.0 0.506241 0.211265 0.589751 1.0000\n Mo Mo12 1.0 0.49808300000000016 0.289226 0.41140600000000005 1.0000\n Mo Mo13 1.0 0.9955320000000003 0.7939609999999997 0.589339 1.0000\n Mo Mo14 1.0 0.49808300000000016 0.710774 0.588594 1.0000\n Mo Mo15 1.0 0.231927 0.206316 0.75 1.0000\n Mo Mo16 1.0 0.506241 0.211265 0.9102490000000001 1.0000\n Mo Mo17 1.0 0.9955320000000003 0.7939609999999997 0.9106610000000002 1.0000\n Mo Mo18 1.0 0.49808300000000016 0.289226 0.088594 1.0000\n Mo Mo19 1.0 0.506241 0.788735 0.41024900000000003 1.0000\n Mo Mo20 1.0 0.22363700000000009 0.706339 0.75 1.0000\n O O1 1.0 0.7394590000000003 0.262443 0.379323 1.0000\n O O2 1.0 0.9322980000000003 0.741996 0.999843 1.0000\n O O3 1.0 0.451587 0.745333 0.188731 1.0000\n O O4 1.0 0.070639 0.237725 0.683872 1.0000\n O O5 1.0 0.7424860000000003 0.7278109999999998 0.120506 1.0000\n O O6 1.0 0.7394590000000003 0.737557 0.879323 1.0000\n O O7 1.0 0.258443 0.230118 0.426257 1.0000\n O O8 1.0 0.973753 0.994209 0.40804 1.0000\n O O9 1.0 0.22848800000000008 0.507024 0.25 1.0000\n O O10 1.0 0.257101 0.9938109999999999 0.75 1.0000\n O O11 1.0 0.019496 0.505407 0.593301 1.0000\n O O12 1.0 0.973753 0.005790999999999999 0.59196 1.0000\n O O13 1.0 0.5224100000000002 0.999845 0.595389 1.0000\n O O14 1.0 0.973753 0.994209 0.09196 1.0000\n O O15 1.0 0.973753 0.005790999999999999 0.9080400000000001 1.0000\n O O16 1.0 0.259906 0.231179 0.926289 1.0000\n O O17 1.0 0.4465160000000002 0.734608 0.8114450000000001 1.0000\n O O18 1.0 0.7424860000000003 0.7278109999999998 0.379494 1.0000\n O O19 1.0 0.715576 0.505893 0.75 1.0000\n O O20 1.0 0.451587 0.745333 0.311269 1.0000\n O O21 1.0 0.019496 0.505407 0.906699 1.0000\n O O22 1.0 0.259906 0.231179 0.573711 1.0000\n O O23 1.0 0.7394590000000003 0.262443 0.12067700000000002 1.0000\n O O24 1.0 0.070639 0.7622749999999997 0.183872 1.0000\n O O25 1.0 0.066445 0.752301 0.684111 1.0000\n O O26 1.0 0.5224100000000002 0.000155 0.40461100000000005 1.0000\n O O27 1.0 0.259906 0.768821 0.073711 1.0000\n O O28 1.0 0.47940100000000013 0.49937 0.9137720000000001 1.0000\n O O29 1.0 0.258443 0.769882 0.573743 1.0000\n O O30 1.0 0.22848800000000008 0.492976 0.75 1.0000\n O O31 1.0 0.9322980000000003 0.258004 0.000157 1.0000\n O O32 1.0 0.451587 0.254667 0.688731 1.0000\n O O33 1.0 0.4465160000000002 0.265392 0.311445 1.0000\n O O34 1.0 0.4465160000000002 0.734608 0.6885550000000001 1.0000\n O O35 1.0 0.9322980000000003 0.741996 0.500157 1.0000\n O O36 1.0 0.019496 0.494593 0.40669900000000003 1.0000\n O O37 1.0 0.566055 0.244775 0.49997100000000005 1.0000\n O O38 1.0 0.47940100000000013 0.50063 0.086228 1.0000\n O O39 1.0 0.066445 0.24769900000000003 0.315889 1.0000\n O O40 1.0 0.47940100000000013 0.49937 0.586228 1.0000\n O O41 1.0 0.019496 0.494593 0.093301 1.0000\n O O42 1.0 0.066445 0.752301 0.815889 1.0000\n O O43 1.0 0.259906 0.768821 0.42628900000000003 1.0000\n O O44 1.0 0.070639 0.7622749999999997 0.316128 1.0000\n O O45 1.0 0.7424860000000003 0.272189 0.6205060000000001 1.0000\n O O46 1.0 0.258443 0.769882 0.9262570000000001 1.0000\n O O47 1.0 0.5224100000000002 0.999845 0.904611 1.0000\n O O48 1.0 0.257101 0.006189 0.25 1.0000\n O O49 1.0 0.715576 0.494107 0.25 1.0000\n O O50 1.0 0.066445 0.24769900000000003 0.184111 1.0000\n O O51 1.0 0.47940100000000013 0.50063 0.413772 1.0000\n O O52 1.0 0.566055 0.244775 2.9000000000000004e-05 1.0000\n O O53 1.0 0.4465160000000002 0.265392 0.188555 1.0000\n O O54 1.0 0.566055 0.755225 0.999971 1.0000\n O O55 1.0 0.7394590000000003 0.737557 0.620677 1.0000\n O O56 1.0 0.9322980000000003 0.258004 0.499843 1.0000\n O O57 1.0 0.258443 0.230118 0.07374300000000002 1.0000\n O O58 1.0 0.7424860000000003 0.272189 0.8794940000000001 1.0000\n O O59 1.0 0.566055 0.755225 0.500029 1.0000\n O O60 1.0 0.451587 0.254667 0.8112690000000001 1.0000\n O O61 1.0 0.070639 0.237725 0.816128 1.0000\n O O62 1.0 0.5224100000000002 0.000155 0.095389 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sb4Mo20O62Br\n_chemical_formula_sum \"Sb4 Mo20 O62 Br1\"\n_cell_length_a 7.40808\n_cell_length_b 8.194364\n_cell_length_c 20.430667\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0 0.6792880000000002 0.728373 0.25 1.0000\n Sb Sb2 1.0 0.6723180000000003 0.260031 0.25 1.0000\n Sb Sb3 1.0 0.6723180000000003 0.739969 0.75 1.0000\n Sb Sb4 1.0 0.6792880000000002 0.27162699999999984 0.75 1.0000\n Mo Mo1 1.0 0.9955320000000003 0.20603899999999992 0.41066100000000005 1.0000\n Mo Mo2 1.0 0.0038600000000000015 0.706107 0.41035600000000005 1.0000\n Mo Mo3 1.0 0.49808300000000016 0.710774 0.9114060000000002 1.0000\n Mo Mo4 1.0 0.22363700000000009 0.293661 0.25 1.0000\n Mo Mo5 1.0 0.0038600000000000015 0.706107 0.08964400000000002 1.0000\n Mo Mo6 1.0 0.9955320000000003 0.20603899999999992 0.089339 1.0000\n Mo Mo7 1.0 0.0038600000000000015 0.293893 0.589644 1.0000\n Mo Mo8 1.0 0.0038600000000000015 0.293893 0.910356 1.0000\n Mo Mo9 1.0 0.231927 0.793684 0.25 1.0000\n Mo Mo10 1.0 0.506241 0.788735 0.089751 1.0000\n Mo Mo11 1.0 0.506241 0.211265 0.589751 1.0000\n Mo Mo12 1.0 0.49808300000000016 0.289226 0.41140600000000005 1.0000\n Mo Mo13 1.0 0.9955320000000003 0.7939609999999997 0.589339 1.0000\n Mo Mo14 1.0 0.49808300000000016 0.710774 0.588594 1.0000\n Mo Mo15 1.0 0.231927 0.206316 0.75 1.0000\n Mo Mo16 1.0 0.506241 0.211265 0.9102490000000001 1.0000\n Mo Mo17 1.0 0.9955320000000003 0.7939609999999997 0.9106610000000002 1.0000\n Mo Mo18 1.0 0.49808300000000016 0.289226 0.088594 1.0000\n Mo Mo19 1.0 0.506241 0.788735 0.41024900000000003 1.0000\n Mo Mo20 1.0 0.22363700000000009 0.706339 0.75 1.0000\n O O1 1.0 0.7394590000000003 0.262443 0.379323 1.0000\n O O2 1.0 0.9322980000000003 0.741996 0.999843 1.0000\n O O3 1.0 0.451587 0.745333 0.188731 1.0000\n O O4 1.0 0.070639 0.237725 0.683872 1.0000\n O O5 1.0 0.7424860000000003 0.7278109999999998 0.120506 1.0000\n O O6 1.0 0.7394590000000003 0.737557 0.879323 1.0000\n O O7 1.0 0.258443 0.230118 0.426257 1.0000\n O O8 1.0 0.973753 0.994209 0.40804 1.0000\n O O9 1.0 0.22848800000000008 0.507024 0.25 1.0000\n O O10 1.0 0.257101 0.9938109999999999 0.75 1.0000\n O O11 1.0 0.019496 0.505407 0.593301 1.0000\n O O12 1.0 0.973753 0.005790999999999999 0.59196 1.0000\n O O13 1.0 0.5224100000000002 0.999845 0.595389 1.0000\n O O14 1.0 0.973753 0.994209 0.09196 1.0000\n O O15 1.0 0.973753 0.005790999999999999 0.9080400000000001 1.0000\n O O16 1.0 0.259906 0.231179 0.926289 1.0000\n O O17 1.0 0.4465160000000002 0.734608 0.8114450000000001 1.0000\n O O18 1.0 0.7424860000000003 0.7278109999999998 0.379494 1.0000\n O O19 1.0 0.715576 0.505893 0.75 1.0000\n O O20 1.0 0.451587 0.745333 0.311269 1.0000\n O O21 1.0 0.019496 0.505407 0.906699 1.0000\n O O22 1.0 0.259906 0.231179 0.573711 1.0000\n O O23 1.0 0.7394590000000003 0.262443 0.12067700000000002 1.0000\n O O24 1.0 0.070639 0.7622749999999997 0.183872 1.0000\n O O25 1.0 0.066445 0.752301 0.684111 1.0000\n O O26 1.0 0.5224100000000002 0.000155 0.40461100000000005 1.0000\n O O27 1.0 0.259906 0.768821 0.073711 1.0000\n O O28 1.0 0.47940100000000013 0.49937 0.9137720000000001 1.0000\n O O29 1.0 0.258443 0.769882 0.573743 1.0000\n O O30 1.0 0.22848800000000008 0.492976 0.75 1.0000\n O O31 1.0 0.9322980000000003 0.258004 0.000157 1.0000\n O O32 1.0 0.451587 0.254667 0.688731 1.0000\n O O33 1.0 0.4465160000000002 0.265392 0.311445 1.0000\n O O34 1.0 0.4465160000000002 0.734608 0.6885550000000001 1.0000\n O O35 1.0 0.9322980000000003 0.741996 0.500157 1.0000\n O O36 1.0 0.019496 0.494593 0.40669900000000003 1.0000\n O O37 1.0 0.566055 0.244775 0.49997100000000005 1.0000\n O O38 1.0 0.47940100000000013 0.50063 0.086228 1.0000\n O O39 1.0 0.066445 0.24769900000000003 0.315889 1.0000\n O O40 1.0 0.47940100000000013 0.49937 0.586228 1.0000\n O O41 1.0 0.019496 0.494593 0.093301 1.0000\n O O42 1.0 0.066445 0.752301 0.815889 1.0000\n O O43 1.0 0.259906 0.768821 0.42628900000000003 1.0000\n O O44 1.0 0.070639 0.7622749999999997 0.316128 1.0000\n O O45 1.0 0.7424860000000003 0.272189 0.6205060000000001 1.0000\n O O46 1.0 0.258443 0.769882 0.9262570000000001 1.0000\n O O47 1.0 0.5224100000000002 0.999845 0.904611 1.0000\n O O48 1.0 0.257101 0.006189 0.25 1.0000\n O O49 1.0 0.715576 0.494107 0.25 1.0000\n O O50 1.0 0.066445 0.24769900000000003 0.184111 1.0000\n O O51 1.0 0.47940100000000013 0.50063 0.413772 1.0000\n O O52 1.0 0.566055 0.244775 2.9000000000000004e-05 1.0000\n O O53 1.0 0.4465160000000002 0.265392 0.188555 1.0000\n O O54 1.0 0.566055 0.755225 0.999971 1.0000\n O O55 1.0 0.7394590000000003 0.737557 0.620677 1.0000\n O O56 1.0 0.9322980000000003 0.258004 0.499843 1.0000\n O O57 1.0 0.258443 0.230118 0.07374300000000002 1.0000\n O O58 1.0 0.7424860000000003 0.272189 0.8794940000000001 1.0000\n O O59 1.0 0.566055 0.755225 0.500029 1.0000\n O O60 1.0 0.451587 0.254667 0.8112690000000001 1.0000\n O O61 1.0 0.070639 0.237725 0.816128 1.0000\n O O62 1.0 0.5224100000000002 0.000155 0.095389 1.0000\n Br Br1 1.0 0.44359531600000013 0.448949972 0.43192558200000003 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9114a0f6-5107-42cd-961b-c93bcf7b11fe", "mp_id": "mp-607816", "action_prompt": "Insert a Sm atom in the line between atoms at indices 10 and 0, and the inserted atom must be 1.45 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural U4Fe4Ge4\n_chemical_formula_sum \"U4 Fe4 Ge4\"\n_cell_length_a 4.40635433\n_cell_length_b 7.0081811\n_cell_length_c 6.93964082\n_cell_angle_alpha 94.07646617999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.51875195 0.80663915 1.0000\n U U2 1.0 0.75 0.96524177 0.28014375 1.0000\n U U3 1.0 0.25 0.03475823 0.71985625 1.0000\n U U4 1.0 0.75 0.48124805 0.19336085 1.0000\n Fe Fe1 1.0 0.75 0.25351866 0.9616748200000003 1.0000\n Fe Fe2 1.0 0.75 0.64918527 0.5449466 1.0000\n Fe Fe3 1.0 0.25 0.74648134 0.03832518000000001 1.0000\n Fe Fe4 1.0 0.25 0.35081473 0.45505340000000005 1.0000\n Ge Ge1 1.0 0.75 0.29260104 0.59843932 1.0000\n Ge Ge2 1.0 0.25 0.70739896 0.4015606800000001 1.0000\n Ge Ge3 1.0 0.75 0.80687387 0.8795905700000001 1.0000\n Ge Ge4 1.0 0.25 0.19312613 0.12040943000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural U4Fe4Ge4Sm\n_chemical_formula_sum \"U4 Fe4 Ge4 Sm1\"\n_cell_length_a 4.40635433\n_cell_length_b 7.0081811\n_cell_length_c 6.93964082\n_cell_angle_alpha 94.07646617999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.25 0.51875195 0.80663915 1.0000\n U U2 1.0 0.75 0.96524177 0.28014375 1.0000\n U U3 1.0 0.25 0.03475823 0.71985625 1.0000\n U U4 1.0 0.75 0.48124805 0.19336085 1.0000\n Fe Fe1 1.0 0.75 0.25351866 0.9616748200000003 1.0000\n Fe Fe2 1.0 0.75 0.64918527 0.5449466 1.0000\n Fe Fe3 1.0 0.25 0.74648134 0.03832518000000001 1.0000\n Fe Fe4 1.0 0.25 0.35081473 0.45505340000000005 1.0000\n Ge Ge1 1.0 0.75 0.29260104 0.59843932 1.0000\n Ge Ge2 1.0 0.25 0.70739896 0.4015606800000001 1.0000\n Ge Ge3 1.0 0.75 0.80687387 0.8795905700000001 1.0000\n Ge Ge4 1.0 0.25 0.19312613 0.12040943000000001 1.0000\n Sm Sm1 1.0 0.5095 0.66828722648 0.84450093698 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66084866-23f7-44cf-a36d-e9db62cb8eaf", "mp_id": "mp-698712", "action_prompt": "Insert a Mn atom in the line between atoms at indices 12 and 11, and the inserted atom must be 1.68 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr5La3Mn8O20F4\n_chemical_formula_sum \"Sr5 La3 Mn8 O20 F4\"\n_cell_length_a 5.628558\n_cell_length_b 5.6895292\n_cell_length_c 15.559255630000001\n_cell_angle_alpha 89.88712299\n_cell_angle_beta 89.93328182\n_cell_angle_gamma 89.81643661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.009457999999999998 0.497822 0.876896 1.0000\n Sr Sr2 1.0 0.005578999999999999 0.498924 0.376544 1.0000\n Sr Sr3 1.0 0.498827 0.9998139999999999 0.620842 1.0000\n Sr Sr4 1.0 0.48667799999999994 0.998437 0.125511 1.0000\n Sr Sr5 1.0 0.5002649999999998 0.9932719999999999 0.878445 1.0000\n La La1 1.0 0.5282509999999999 0.0003200000000000001 0.381879 1.0000\n La La2 1.0 0.9753689999999999 0.500672 0.616707 1.0000\n La La3 1.0 5.000000000000011e-05 0.502853 0.123057 1.0000\n Mn Mn1 1.0 0.010668000000000004 0.9851739999999999 0.9984519999999998 1.0000\n Mn Mn2 1.0 0.501189 0.499988 0.750822 1.0000\n Mn Mn3 1.0 0.509653 0.487922 0.248869 1.0000\n Mn Mn4 1.0 0.48734399999999994 0.51051 0.998459 1.0000\n Mn Mn5 1.0 0.4979849999999999 0.501541 0.499722 1.0000\n Mn Mn6 1.0 0.0030409999999999994 0.9980440000000002 0.750829 1.0000\n Mn Mn7 1.0 0.003668999999999997 0.0017460000000000002 0.500104 1.0000\n Mn Mn8 1.0 0.9879999999999999 0.013353 0.249159 1.0000\n O O1 1.0 0.9904019999999998 0.926566 0.625877 1.0000\n O O2 1.0 0.010846 0.925361 0.126183 1.0000\n O O3 1.0 0.233235 0.267283 0.5189 1.0000\n O O4 1.0 0.234456 0.264844 0.232166 1.0000\n O O5 1.0 0.22666199999999997 0.266758 0.017473 1.0000\n O O6 1.0 0.257514 0.7557179999999999 0.987424 1.0000\n O O7 1.0 0.250795 0.749694 0.76258 1.0000\n O O8 1.0 0.268566 0.767947 0.482907 1.0000\n O O9 1.0 0.493571 0.434374 0.874699 1.0000\n O O10 1.0 0.496594 0.426631 0.374254 1.0000\n O O11 1.0 0.497351 0.555997 0.125721 1.0000\n O O12 1.0 0.525283 0.56057 0.625667 1.0000\n O O13 1.0 0.763515 0.260759 0.732072 1.0000\n O O14 1.0 0.7420899999999999 0.244213 0.512321 1.0000\n O O15 1.0 0.748495 0.251234 0.229652 1.0000\n O O16 1.0 0.761827 0.7323460000000002 0.988326 1.0000\n O O17 1.0 0.75887 0.745569 0.484266 1.0000\n O O18 1.0 0.7474059999999998 0.75439 0.266995 1.0000\n O O19 1.0 0.0006070000000000002 0.05725999999999999 0.8752499999999999 1.0000\n O O20 1.0 0.9907279999999998 0.05766199999999999 0.374274 1.0000\n F F1 1.0 0.247404 0.255083 0.7231349999999998 1.0000\n F F2 1.0 0.259794 0.7610729999999999 0.270208 1.0000\n F F3 1.0 0.738061 0.237287 0.019993 1.0000\n F F4 1.0 0.7499029999999998 0.750989 0.773361 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr5La3Mn8O20F4Mn\n_chemical_formula_sum \"Sr5 La3 Mn9 O20 F4\"\n_cell_length_a 5.628558\n_cell_length_b 5.6895292\n_cell_length_c 15.559255630000001\n_cell_angle_alpha 89.88712299\n_cell_angle_beta 89.93328182\n_cell_angle_gamma 89.81643661\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.009457999999999998 0.497822 0.876896 1.0000\n Sr Sr2 1.0 0.005578999999999999 0.498924 0.376544 1.0000\n Sr Sr3 1.0 0.498827 0.9998139999999999 0.620842 1.0000\n Sr Sr4 1.0 0.48667799999999994 0.998437 0.125511 1.0000\n Sr Sr5 1.0 0.5002649999999998 0.9932719999999999 0.878445 1.0000\n La La1 1.0 0.5282509999999999 0.0003200000000000001 0.381879 1.0000\n La La2 1.0 0.9753689999999999 0.500672 0.616707 1.0000\n La La3 1.0 5.000000000000011e-05 0.502853 0.123057 1.0000\n Mn Mn1 1.0 0.010668000000000004 0.9851739999999999 0.9984519999999998 1.0000\n Mn Mn2 1.0 0.501189 0.499988 0.750822 1.0000\n Mn Mn3 1.0 0.509653 0.487922 0.248869 1.0000\n Mn Mn4 1.0 0.48734399999999994 0.51051 0.998459 1.0000\n Mn Mn5 1.0 0.4979849999999999 0.501541 0.499722 1.0000\n Mn Mn6 1.0 0.0030409999999999994 0.9980440000000002 0.750829 1.0000\n Mn Mn7 1.0 0.003668999999999997 0.0017460000000000002 0.500104 1.0000\n Mn Mn8 1.0 0.9879999999999999 0.013353 0.249159 1.0000\n O O1 1.0 0.9904019999999998 0.926566 0.625877 1.0000\n O O2 1.0 0.010846 0.925361 0.126183 1.0000\n O O3 1.0 0.233235 0.267283 0.5189 1.0000\n O O4 1.0 0.234456 0.264844 0.232166 1.0000\n O O5 1.0 0.22666199999999997 0.266758 0.017473 1.0000\n O O6 1.0 0.257514 0.7557179999999999 0.987424 1.0000\n O O7 1.0 0.250795 0.749694 0.76258 1.0000\n O O8 1.0 0.268566 0.767947 0.482907 1.0000\n O O9 1.0 0.493571 0.434374 0.874699 1.0000\n O O10 1.0 0.496594 0.426631 0.374254 1.0000\n O O11 1.0 0.497351 0.555997 0.125721 1.0000\n O O12 1.0 0.525283 0.56057 0.625667 1.0000\n O O13 1.0 0.763515 0.260759 0.732072 1.0000\n O O14 1.0 0.7420899999999999 0.244213 0.512321 1.0000\n O O15 1.0 0.748495 0.251234 0.229652 1.0000\n O O16 1.0 0.761827 0.7323460000000002 0.988326 1.0000\n O O17 1.0 0.75887 0.745569 0.484266 1.0000\n O O18 1.0 0.7474059999999998 0.75439 0.266995 1.0000\n O O19 1.0 0.0006070000000000002 0.05725999999999999 0.8752499999999999 1.0000\n O O20 1.0 0.9907279999999998 0.05766199999999999 0.374274 1.0000\n F F1 1.0 0.247404 0.255083 0.7231349999999998 1.0000\n F F2 1.0 0.259794 0.7610729999999999 0.270208 1.0000\n F F3 1.0 0.738061 0.237287 0.019993 1.0000\n F F4 1.0 0.7499029999999998 0.750989 0.773361 1.0000\n Mn Mn9 1.0 0.49567590299999986 0.503487273 0.6079479289999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6988cabf-8b95-4aed-9865-63f329c4804d", "mp_id": "mp-1044670", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 9, and the inserted atom must be 0.38 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn2Ag4O8\n_chemical_formula_sum \"Zn2 Ag4 O8\"\n_cell_length_a 6.30584419\n_cell_length_b 6.30584419\n_cell_length_c 6.30584436\n_cell_angle_alpha 61.36555054000001\n_cell_angle_beta 61.36555054000001\n_cell_angle_gamma 61.36555237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.008023000000000006 0.008023000000000002 0.008022999999999999 1.0000\n Zn Zn2 1.0 0.6263600000000001 0.6263600000000002 0.62636 1.0000\n Ag Ag1 1.0 0.24369300000000005 0.243693 0.24369299999999997 1.0000\n Ag Ag2 1.0 0.626097 0.123004 0.626097 1.0000\n Ag Ag3 1.0 0.626097 0.626097 0.123004 1.0000\n Ag Ag4 1.0 0.12300399999999989 0.6260970000000002 0.626097 1.0000\n O O1 1.0 0.8257490000000001 0.38769900000000007 0.387699 1.0000\n O O2 1.0 0.3876989999999999 0.3876990000000001 0.8257489999999998 1.0000\n O O3 1.0 0.38769900000000024 0.825749 0.387699 1.0000\n O O4 1.0 0.3798330000000001 0.379833 0.379833 1.0000\n O O5 1.0 0.8789610000000004 0.878961 0.878961 1.0000\n O O6 1.0 0.8666590000000002 0.403469 0.8666589999999998 1.0000\n O O7 1.0 0.8666590000000004 0.8666589999999998 0.403469 1.0000\n O O8 1.0 0.4034689999999999 0.8666590000000001 0.8666589999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn2Ag4O8Rn\n_chemical_formula_sum \"Zn2 Ag4 O8 Rn1\"\n_cell_length_a 6.30584419\n_cell_length_b 6.30584419\n_cell_length_c 6.30584436\n_cell_angle_alpha 61.36555054000001\n_cell_angle_beta 61.36555054000001\n_cell_angle_gamma 61.36555237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.008023000000000006 0.008023000000000002 0.008022999999999999 1.0000\n Zn Zn2 1.0 0.6263600000000001 0.6263600000000002 0.62636 1.0000\n Ag Ag1 1.0 0.24369300000000005 0.243693 0.24369299999999997 1.0000\n Ag Ag2 1.0 0.626097 0.123004 0.626097 1.0000\n Ag Ag3 1.0 0.626097 0.626097 0.123004 1.0000\n Ag Ag4 1.0 0.12300399999999989 0.6260970000000002 0.626097 1.0000\n O O1 1.0 0.8257490000000001 0.38769900000000007 0.387699 1.0000\n O O2 1.0 0.3876989999999999 0.3876990000000001 0.8257489999999998 1.0000\n O O3 1.0 0.38769900000000024 0.825749 0.387699 1.0000\n O O4 1.0 0.3798330000000001 0.379833 0.379833 1.0000\n O O5 1.0 0.8789610000000004 0.878961 0.878961 1.0000\n O O6 1.0 0.8666590000000002 0.403469 0.8666589999999998 1.0000\n O O7 1.0 0.8666590000000004 0.8666589999999998 0.403469 1.0000\n O O8 1.0 0.4034689999999999 0.8666590000000001 0.8666589999999998 1.0000\n Rn Rn1 1.0 0.583985856 0.166921759 0.583985856 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cae21ebb-7cde-4541-badf-b6c038f37206", "mp_id": "mp-773817", "action_prompt": "Insert a Pd atom in the line between atoms at indices 11 and 28, and the inserted atom must be 2.69 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sn16N16O8\n_chemical_formula_sum \"Sn16 N16 O8\"\n_cell_length_a 8.836539\n_cell_length_b 8.83747851\n_cell_length_c 8.8470165\n_cell_angle_alpha 109.45200518\n_cell_angle_beta 109.40988055999999\n_cell_angle_gamma 109.39716906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.2233109999999999 0.2603559999999999 0.975125 1.0000\n Sn Sn2 1.0 0.997061 0.490645 0.991721 1.0000\n Sn Sn3 1.0 0.7543649999999996 0.9733469999999999 0.72473 1.0000\n Sn Sn4 1.0 0.25024199999999985 0.5373069999999996 0.787071 1.0000\n Sn Sn5 1.0 0.5371039999999999 0.7786389999999996 0.245931 1.0000\n Sn Sn6 1.0 0.029256 0.28007 0.252361 1.0000\n Sn Sn7 1.0 0.991777 0.991835 0.488892 1.0000\n Sn Sn8 1.0 0.505159 0.501292 0.513594 1.0000\n Sn Sn9 1.0 0.510574 0.006569999999999998 0.001363 1.0000\n Sn Sn10 1.0 0.721723 0.256561 0.471867 1.0000\n Sn Sn11 1.0 0.2855429999999999 0.7515699999999996 0.535605 1.0000\n Sn Sn12 1.0 0.473065 0.20886600000000008 0.749353 1.0000\n Sn Sn13 1.0 0.9558059999999999 0.707695 0.738663 1.0000\n Sn Sn14 1.0 0.7358149999999998 0.4619269999999998 0.20974700000000002 1.0000\n Sn Sn15 1.0 0.250447 0.03248100000000004 0.295846 1.0000\n Sn Sn16 1.0 0.778552 0.750322 0.032637 1.0000\n N N1 1.0 0.2752889999999999 0.539529 0.047278 1.0000\n N N2 1.0 0.26303499999999996 0.49979599999999996 0.538083 1.0000\n N N3 1.0 0.7624699999999999 0.03688399999999997 0.504696 1.0000\n N N4 1.0 0.531651 0.7704750000000001 0.991239 1.0000\n N N5 1.0 0.4504700000000001 0.22748300000000013 0.9950960000000002 1.0000\n N N6 1.0 0.9689629999999995 0.46402799999999983 0.729787 1.0000\n N N7 1.0 0.22288599999999978 0.9510509999999994 0.49906 1.0000\n N N8 1.0 0.7403059999999998 0.744727 0.7783470000000001 1.0000\n N N9 1.0 0.999049 0.036839 0.261193 1.0000\n N N10 1.0 0.7724279999999999 0.234077 0.23688800000000007 1.0000\n N N11 1.0 0.727025 0.5067909999999997 0.45852200000000004 1.0000\n N N12 1.0 0.5425409999999998 0.997255 0.767153 1.0000\n N N13 1.0 0.7630910000000001 0.724769 0.267706 1.0000\n N N14 1.0 0.9675540000000001 0.22571000000000008 0.9703240000000003 1.0000\n N N15 1.0 0.7351419999999999 0.46291999999999983 0.957625 1.0000\n N N16 1.0 0.502543 0.265735 0.541405 1.0000\n O O1 1.0 0.486312 0.718354 0.448554 1.0000\n O O2 1.0 0.22170199999999995 0.26881000000000005 0.7198760000000001 1.0000\n O O3 1.0 0.05875499999999999 0.776643 0.043706 1.0000\n O O4 1.0 0.44537199999999993 0.9917819999999999 0.221406 1.0000\n O O5 1.0 0.2217530000000001 0.782374 0.7684580000000002 1.0000\n O O6 1.0 0.013505999999999914 0.9627079999999999 0.732344 1.0000\n O O7 1.0 0.2834139999999998 0.272707 0.235455 1.0000\n O O8 1.0 0.044942999999999955 0.5490699999999998 0.271296 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sn16N16O8Pd\n_chemical_formula_sum \"Sn16 N16 O8 Pd1\"\n_cell_length_a 8.836539\n_cell_length_b 8.83747851\n_cell_length_c 8.8470165\n_cell_angle_alpha 109.45200518\n_cell_angle_beta 109.40988055999999\n_cell_angle_gamma 109.39716906\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0 0.2233109999999999 0.2603559999999999 0.975125 1.0000\n Sn Sn2 1.0 0.997061 0.490645 0.991721 1.0000\n Sn Sn3 1.0 0.7543649999999996 0.9733469999999999 0.72473 1.0000\n Sn Sn4 1.0 0.25024199999999985 0.5373069999999996 0.787071 1.0000\n Sn Sn5 1.0 0.5371039999999999 0.7786389999999996 0.245931 1.0000\n Sn Sn6 1.0 0.029256 0.28007 0.252361 1.0000\n Sn Sn7 1.0 0.991777 0.991835 0.488892 1.0000\n Sn Sn8 1.0 0.505159 0.501292 0.513594 1.0000\n Sn Sn9 1.0 0.510574 0.006569999999999998 0.001363 1.0000\n Sn Sn10 1.0 0.721723 0.256561 0.471867 1.0000\n Sn Sn11 1.0 0.2855429999999999 0.7515699999999996 0.535605 1.0000\n Sn Sn12 1.0 0.473065 0.20886600000000008 0.749353 1.0000\n Sn Sn13 1.0 0.9558059999999999 0.707695 0.738663 1.0000\n Sn Sn14 1.0 0.7358149999999998 0.4619269999999998 0.20974700000000002 1.0000\n Sn Sn15 1.0 0.250447 0.03248100000000004 0.295846 1.0000\n Sn Sn16 1.0 0.778552 0.750322 0.032637 1.0000\n N N1 1.0 0.2752889999999999 0.539529 0.047278 1.0000\n N N2 1.0 0.26303499999999996 0.49979599999999996 0.538083 1.0000\n N N3 1.0 0.7624699999999999 0.03688399999999997 0.504696 1.0000\n N N4 1.0 0.531651 0.7704750000000001 0.991239 1.0000\n N N5 1.0 0.4504700000000001 0.22748300000000013 0.9950960000000002 1.0000\n N N6 1.0 0.9689629999999995 0.46402799999999983 0.729787 1.0000\n N N7 1.0 0.22288599999999978 0.9510509999999994 0.49906 1.0000\n N N8 1.0 0.7403059999999998 0.744727 0.7783470000000001 1.0000\n N N9 1.0 0.999049 0.036839 0.261193 1.0000\n N N10 1.0 0.7724279999999999 0.234077 0.23688800000000007 1.0000\n N N11 1.0 0.727025 0.5067909999999997 0.45852200000000004 1.0000\n N N12 1.0 0.5425409999999998 0.997255 0.767153 1.0000\n N N13 1.0 0.7630910000000001 0.724769 0.267706 1.0000\n N N14 1.0 0.9675540000000001 0.22571000000000008 0.9703240000000003 1.0000\n N N15 1.0 0.7351419999999999 0.46291999999999983 0.957625 1.0000\n N N16 1.0 0.502543 0.265735 0.541405 1.0000\n O O1 1.0 0.486312 0.718354 0.448554 1.0000\n O O2 1.0 0.22170199999999995 0.26881000000000005 0.7198760000000001 1.0000\n O O3 1.0 0.05875499999999999 0.776643 0.043706 1.0000\n O O4 1.0 0.44537199999999993 0.9917819999999999 0.221406 1.0000\n O O5 1.0 0.2217530000000001 0.782374 0.7684580000000002 1.0000\n O O6 1.0 0.013505999999999914 0.9627079999999999 0.732344 1.0000\n O O7 1.0 0.2834139999999998 0.272707 0.235455 1.0000\n O O8 1.0 0.044942999999999955 0.5490699999999998 0.271296 1.0000\n Pd Pd1 1.0 0.5757342040000002 0.3914956620000001 0.578849962 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "342d5397-cfdd-47d7-af4d-b2a427862165", "mp_id": "mp-569606", "action_prompt": "Insert a No atom in the line between atoms at indices 0 and 9, and the inserted atom must be 2.42 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd6Mn2Bi10\n_chemical_formula_sum \"Nd6 Mn2 Bi10\"\n_cell_length_a 9.67833614\n_cell_length_b 9.67833614\n_cell_length_c 6.511148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.379263 0.7500000000000001 1.0000\n Nd Nd2 1.0 0.620737 0.0 0.25 1.0000\n Nd Nd3 1.0 0.620737 0.620737 0.7500000000000001 1.0000\n Nd Nd4 1.0 0.0 0.620737 0.25 1.0000\n Nd Nd5 1.0 0.379263 0.379263 0.25 1.0000\n Nd Nd6 1.0 0.379263 0.0 0.7500000000000001 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.666667 0.333333 0.0 1.0000\n Bi Bi2 1.0 0.254664 0.0 0.25 1.0000\n Bi Bi3 1.0 0.3333330000000001 0.6666670000000002 0.49999999999999994 1.0000\n Bi Bi4 1.0 0.254664 0.254664 0.7500000000000001 1.0000\n Bi Bi5 1.0 0.745336 0.0 0.7500000000000001 1.0000\n Bi Bi6 1.0 0.0 0.745336 0.7500000000000001 1.0000\n Bi Bi7 1.0 0.745336 0.745336 0.25 1.0000\n Bi Bi8 1.0 0.0 0.254664 0.25 1.0000\n Bi Bi9 1.0 0.3333330000000001 0.6666670000000002 0.0 1.0000\n Bi Bi10 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd6Mn2Bi10No\n_chemical_formula_sum \"Nd6 Mn2 Bi10 No1\"\n_cell_length_a 9.67833614\n_cell_length_b 9.67833614\n_cell_length_c 6.511148\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000093000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.0 0.379263 0.7500000000000001 1.0000\n Nd Nd2 1.0 0.620737 0.0 0.25 1.0000\n Nd Nd3 1.0 0.620737 0.620737 0.7500000000000001 1.0000\n Nd Nd4 1.0 0.0 0.620737 0.25 1.0000\n Nd Nd5 1.0 0.379263 0.379263 0.25 1.0000\n Nd Nd6 1.0 0.379263 0.0 0.7500000000000001 1.0000\n Mn Mn1 1.0 0.0 0.0 0.0 1.0000\n Mn Mn2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Bi Bi1 1.0 0.666667 0.333333 0.0 1.0000\n Bi Bi2 1.0 0.254664 0.0 0.25 1.0000\n Bi Bi3 1.0 0.3333330000000001 0.6666670000000002 0.49999999999999994 1.0000\n Bi Bi4 1.0 0.254664 0.254664 0.7500000000000001 1.0000\n Bi Bi5 1.0 0.745336 0.0 0.7500000000000001 1.0000\n Bi Bi6 1.0 0.0 0.745336 0.7500000000000001 1.0000\n Bi Bi7 1.0 0.745336 0.745336 0.25 1.0000\n Bi Bi8 1.0 0.0 0.254664 0.25 1.0000\n Bi Bi9 1.0 0.3333330000000001 0.6666670000000002 0.0 1.0000\n Bi Bi10 1.0 0.666667 0.333333 0.49999999999999994 1.0000\n No No1 1.0 0.09830030399999999 0.232867482 0.557 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5a8887fb-8628-4f0d-a743-f8be02c5a67e", "mp_id": "mp-3536", "action_prompt": "Insert a Rg atom in the line between atoms at indices 9 and 0, and the inserted atom must be 2.41 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg2Al4O8\n_chemical_formula_sum \"Mg2 Al4 O8\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg2Al4O8Rg\n_chemical_formula_sum \"Mg2 Al4 O8 Rg1\"\n_cell_length_a 5.7136991\n_cell_length_b 5.7136987\n_cell_length_c 5.713699650000001\n_cell_angle_alpha 60.000006019999994\n_cell_angle_beta 60.00000836\n_cell_angle_gamma 60.00000319999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.12499999999999999 0.12500000000000003 0.125 1.0000\n Mg Mg2 1.0 0.875 0.8750000000000001 0.8750000000000001 1.0000\n Al Al1 1.0 0.5 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.5000000000000001 0.4999999999999999 1.0000\n Al Al3 1.0 0.9999999999999999 0.5000000000000001 0.4999999999999999 1.0000\n Al Al4 1.0 0.5 2.2436868834508404e-17 0.4999999999999999 1.0000\n O O1 1.0 0.7362793400000001 0.7362793400000003 0.73627934 1.0000\n O O2 1.0 0.2637206600000001 0.26372066000000005 0.70883902 1.0000\n O O3 1.0 0.26372066 0.7088390200000001 0.26372066 1.0000\n O O4 1.0 0.7088390199999999 0.26372066000000005 0.26372066 1.0000\n O O5 1.0 0.7362793399999997 0.29116097999999996 0.73627934 1.0000\n O O6 1.0 0.2911609799999998 0.7362793400000003 0.73627934 1.0000\n O O7 1.0 0.26372066000000005 0.26372066000000005 0.26372066 1.0000\n O O8 1.0 0.73627934 0.73627934 0.29116098 1.0000\n Rg Rg1 1.0 0.37955381272000005 0.18548220776000007 0.18548220776 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b1bdeb35-5968-4fb7-94fe-0cc13da01579", "mp_id": "mp-767370", "action_prompt": "Insert a Db atom in the line between atoms at indices 27 and 11, and the inserted atom must be 5.40 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Mn6Fe8O36\n_chemical_formula_sum \"Li8 Ti4 Mn6 Fe8 O36\"\n_cell_length_a 2.9352\n_cell_length_b 8.997828\n_cell_length_c 25.460821\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.193112 0.9892270000000002 1.0000\n Li Li2 1.0 0.0 0.197569 0.205029 1.0000\n Li Li3 1.0 0.0 0.302431 0.7050290000000003 1.0000\n Li Li4 1.0 0.0 0.306888 0.4892270000000001 1.0000\n Li Li5 1.0 0.0 0.693112 0.510773 1.0000\n Li Li6 1.0 0.0 0.697569 0.294971 1.0000\n Li Li7 1.0 0.0 0.802431 0.7949710000000001 1.0000\n Li Li8 1.0 0.0 0.806888 0.010773000000000003 1.0000\n Ti Ti1 1.0 0.0 0.002941 0.10186700000000003 1.0000\n Ti Ti2 1.0 0.0 0.497059 0.601867 1.0000\n Ti Ti3 1.0 0.0 0.502941 0.3981330000000001 1.0000\n Ti Ti4 1.0 0.0 0.9970589999999999 0.898133 1.0000\n Mn Mn1 1.0 0.0 0.0 0.5 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.146223 0.807235 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.353777 0.307235 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.646223 0.6927650000000003 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.853777 0.19276500000000005 1.0000\n Fe Fe1 1.0 0.0 0.020691 0.30410600000000004 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.138898 0.5890300000000002 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.361102 0.08903000000000004 1.0000\n Fe Fe4 1.0 0.0 0.47930899999999993 0.804106 1.0000\n Fe Fe5 1.0 0.0 0.520691 0.195894 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.638898 0.91097 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.861102 0.41097 1.0000\n Fe Fe8 1.0 0.0 0.979309 0.695894 1.0000\n O O1 1.0 0.0 0.003308 0.424938 1.0000\n O O2 1.0 0.0 0.9966919999999999 0.5750620000000001 1.0000\n O O3 1.0 0.4999999999999999 0.062733 0.940786 1.0000\n O O4 1.0 0.4999999999999999 0.046391 0.15834600000000004 1.0000\n O O5 1.0 0.4999999999999999 0.101987 0.665919 1.0000\n O O6 1.0 0.0 0.096594 0.760401 1.0000\n O O7 1.0 0.4999999999999999 0.14455 0.504998 1.0000\n O O8 1.0 0.4999999999999999 0.154749 0.278322 1.0000\n O O9 1.0 0.0 0.192646 0.8534940000000002 1.0000\n O O10 1.0 0.0 0.203059 0.08405800000000001 1.0000\n O O11 1.0 0.0 0.296941 0.584058 1.0000\n O O12 1.0 0.0 0.307354 0.353494 1.0000\n O O13 1.0 0.4999999999999999 0.345251 0.778322 1.0000\n O O14 1.0 0.4999999999999999 0.35545 0.004998 1.0000\n O O15 1.0 0.0 0.403406 0.26040100000000005 1.0000\n O O16 1.0 0.4999999999999999 0.398013 0.16591900000000004 1.0000\n O O17 1.0 0.4999999999999999 0.45360899999999993 0.658346 1.0000\n O O18 1.0 0.4999999999999999 0.437267 0.4407860000000001 1.0000\n O O19 1.0 0.0 0.503308 0.07506200000000002 1.0000\n O O20 1.0 0.0 0.4966920000000001 0.9249380000000004 1.0000\n O O21 1.0 0.4999999999999999 0.562733 0.559214 1.0000\n O O22 1.0 0.4999999999999999 0.546391 0.34165400000000007 1.0000\n O O23 1.0 0.4999999999999999 0.601987 0.834081 1.0000\n O O24 1.0 0.0 0.596594 0.739599 1.0000\n O O25 1.0 0.4999999999999999 0.64455 0.995002 1.0000\n O O26 1.0 0.4999999999999999 0.654749 0.22167800000000001 1.0000\n O O27 1.0 0.0 0.692646 0.6465060000000002 1.0000\n O O28 1.0 0.0 0.703059 0.415942 1.0000\n O O29 1.0 0.0 0.796941 0.9159420000000001 1.0000\n O O30 1.0 0.0 0.807354 0.146506 1.0000\n O O31 1.0 0.4999999999999999 0.845251 0.7216780000000004 1.0000\n O O32 1.0 0.4999999999999999 0.85545 0.49500200000000016 1.0000\n O O33 1.0 0.0 0.9034060000000002 0.239599 1.0000\n O O34 1.0 0.4999999999999999 0.8980130000000001 0.3340810000000001 1.0000\n O O35 1.0 0.4999999999999999 0.9536090000000002 0.841654 1.0000\n O O36 1.0 0.4999999999999999 0.937267 0.05921400000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Mn6Fe8O36Db\n_chemical_formula_sum \"Li8 Ti4 Mn6 Fe8 O36 Db1\"\n_cell_length_a 2.9352\n_cell_length_b 8.997828\n_cell_length_c 25.460821\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.193112 0.9892270000000002 1.0000\n Li Li2 1.0 0.0 0.197569 0.205029 1.0000\n Li Li3 1.0 0.0 0.302431 0.7050290000000003 1.0000\n Li Li4 1.0 0.0 0.306888 0.4892270000000001 1.0000\n Li Li5 1.0 0.0 0.693112 0.510773 1.0000\n Li Li6 1.0 0.0 0.697569 0.294971 1.0000\n Li Li7 1.0 0.0 0.802431 0.7949710000000001 1.0000\n Li Li8 1.0 0.0 0.806888 0.010773000000000003 1.0000\n Ti Ti1 1.0 0.0 0.002941 0.10186700000000003 1.0000\n Ti Ti2 1.0 0.0 0.497059 0.601867 1.0000\n Ti Ti3 1.0 0.0 0.502941 0.3981330000000001 1.0000\n Ti Ti4 1.0 0.0 0.9970589999999999 0.898133 1.0000\n Mn Mn1 1.0 0.0 0.0 0.5 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.146223 0.807235 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.353777 0.307235 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.646223 0.6927650000000003 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.853777 0.19276500000000005 1.0000\n Fe Fe1 1.0 0.0 0.020691 0.30410600000000004 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.138898 0.5890300000000002 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.361102 0.08903000000000004 1.0000\n Fe Fe4 1.0 0.0 0.47930899999999993 0.804106 1.0000\n Fe Fe5 1.0 0.0 0.520691 0.195894 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.638898 0.91097 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.861102 0.41097 1.0000\n Fe Fe8 1.0 0.0 0.979309 0.695894 1.0000\n O O1 1.0 0.0 0.003308 0.424938 1.0000\n O O2 1.0 0.0 0.9966919999999999 0.5750620000000001 1.0000\n O O3 1.0 0.4999999999999999 0.062733 0.940786 1.0000\n O O4 1.0 0.4999999999999999 0.046391 0.15834600000000004 1.0000\n O O5 1.0 0.4999999999999999 0.101987 0.665919 1.0000\n O O6 1.0 0.0 0.096594 0.760401 1.0000\n O O7 1.0 0.4999999999999999 0.14455 0.504998 1.0000\n O O8 1.0 0.4999999999999999 0.154749 0.278322 1.0000\n O O9 1.0 0.0 0.192646 0.8534940000000002 1.0000\n O O10 1.0 0.0 0.203059 0.08405800000000001 1.0000\n O O11 1.0 0.0 0.296941 0.584058 1.0000\n O O12 1.0 0.0 0.307354 0.353494 1.0000\n O O13 1.0 0.4999999999999999 0.345251 0.778322 1.0000\n O O14 1.0 0.4999999999999999 0.35545 0.004998 1.0000\n O O15 1.0 0.0 0.403406 0.26040100000000005 1.0000\n O O16 1.0 0.4999999999999999 0.398013 0.16591900000000004 1.0000\n O O17 1.0 0.4999999999999999 0.45360899999999993 0.658346 1.0000\n O O18 1.0 0.4999999999999999 0.437267 0.4407860000000001 1.0000\n O O19 1.0 0.0 0.503308 0.07506200000000002 1.0000\n O O20 1.0 0.0 0.4966920000000001 0.9249380000000004 1.0000\n O O21 1.0 0.4999999999999999 0.562733 0.559214 1.0000\n O O22 1.0 0.4999999999999999 0.546391 0.34165400000000007 1.0000\n O O23 1.0 0.4999999999999999 0.601987 0.834081 1.0000\n O O24 1.0 0.0 0.596594 0.739599 1.0000\n O O25 1.0 0.4999999999999999 0.64455 0.995002 1.0000\n O O26 1.0 0.4999999999999999 0.654749 0.22167800000000001 1.0000\n O O27 1.0 0.0 0.692646 0.6465060000000002 1.0000\n O O28 1.0 0.0 0.703059 0.415942 1.0000\n O O29 1.0 0.0 0.796941 0.9159420000000001 1.0000\n O O30 1.0 0.0 0.807354 0.146506 1.0000\n O O31 1.0 0.4999999999999999 0.845251 0.7216780000000004 1.0000\n O O32 1.0 0.4999999999999999 0.85545 0.49500200000000016 1.0000\n O O33 1.0 0.0 0.9034060000000002 0.239599 1.0000\n O O34 1.0 0.4999999999999999 0.8980130000000001 0.3340810000000001 1.0000\n O O35 1.0 0.4999999999999999 0.9536090000000002 0.841654 1.0000\n O O36 1.0 0.4999999999999999 0.937267 0.05921400000000001 1.0000\n Db Db1 1.0 0.0 0.9969331189999999 0.787319647 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c0c3580c-323a-4786-8a6b-005ad877434f", "mp_id": "mp-554704", "action_prompt": "Insert a Ce atom in the line between atoms at indices 10 and 14, and the inserted atom must be 2.91 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti4P4H4O20\n_chemical_formula_sum \"Ti4 P4 H4 O20\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti4P4H4O20Ce\n_chemical_formula_sum \"Ti4 P4 H4 O20 Ce1\"\n_cell_length_a 7.16377\n_cell_length_b 7.48501\n_cell_length_c 7.485935499999999\n_cell_angle_alpha 63.15581535999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.7262840000000004 0.28181399999999995 0.972728 1.0000\n Ti Ti2 1.0 0.224395 0.28068899999999997 0.470287 1.0000\n Ti Ti3 1.0 0.7243950000000003 0.7193109999999997 0.529713 1.0000\n Ti Ti4 1.0 0.226284 0.7181859999999998 0.027272 1.0000\n P P1 1.0 0.3626320000000002 0.9986559999999999 0.249822 1.0000\n P P2 1.0 0.862632 0.0013439999999999464 0.750178 1.0000\n P P3 1.0 0.111844 0.500737 0.749138 1.0000\n P P4 1.0 0.611844 0.499263 0.250862 1.0000\n H H1 1.0 0.472576 0.955338 0.70504 1.0000\n H H2 1.0 0.972576 0.044662 0.29496 1.0000\n H H3 1.0 0.9256040000000003 0.926549 0.17694300000000002 1.0000\n H H4 1.0 0.425604 0.073451 0.823057 1.0000\n O O1 1.0 0.36431300000000016 0.004122000000000023 0.753856 1.0000\n O O2 1.0 0.235831 0.901993 0.150751 1.0000\n O O3 1.0 0.6503120000000001 0.500903 0.751435 1.0000\n O O4 1.0 0.9862260000000003 0.8415279999999999 0.914531 1.0000\n O O5 1.0 0.9874080000000003 0.158965 0.586318 1.0000\n O O6 1.0 0.230117 0.09310900000000003 0.34741999999999995 1.0000\n O O7 1.0 0.98843 0.33817499999999995 0.911496 1.0000\n O O8 1.0 0.7358310000000001 0.09800700000000002 0.8492489999999999 1.0000\n O O9 1.0 0.150312 0.49909699999999974 0.248565 1.0000\n O O10 1.0 0.48843 0.661825 0.088504 1.0000\n O O11 1.0 0.8643130000000003 0.995878 0.246144 1.0000\n O O12 1.0 0.7368800000000003 0.59729 0.349576 1.0000\n O O13 1.0 0.486226 0.15847200000000003 0.085469 1.0000\n O O14 1.0 0.23803900000000008 0.599136 0.8465730000000001 1.0000\n O O15 1.0 0.986808 0.6638149999999997 0.589148 1.0000\n O O16 1.0 0.486808 0.33618499999999985 0.410852 1.0000\n O O17 1.0 0.730117 0.906891 0.65258 1.0000\n O O18 1.0 0.2368800000000001 0.40271 0.650424 1.0000\n O O19 1.0 0.738039 0.400864 0.153427 1.0000\n O O20 1.0 0.487408 0.841035 0.41368200000000005 1.0000\n Ce Ce1 1.0 0.7472147840000002 0.6507303919999998 0.5492138160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "14bf8df2-e3b6-42a3-b8da-d804ab13458f", "mp_id": "mp-1214440", "action_prompt": "Insert a Hf atom in the line between atoms at indices 11 and 8, and the inserted atom must be 3.66 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4LiB3N6\n_chemical_formula_sum \"Ba4 Li1 B3 N6\"\n_cell_length_a 6.87450619\n_cell_length_b 6.87450619\n_cell_length_c 6.87450619\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n B B2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n B B3 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n N N1 1.0 0.0 0.328978 0.328978 1.0000\n N N2 1.0 3.229971706884612e-17 0.6710220000000001 0.671022 1.0000\n N N3 1.0 0.328978 0.0 0.328978 1.0000\n N N4 1.0 0.671022 0.0 0.671022 1.0000\n N N5 1.0 0.328978 0.328978 0.0 1.0000\n N N6 1.0 0.671022 0.6710220000000001 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4LiB3N6Hf\n_chemical_formula_sum \"Ba4 Li1 B3 N6 Hf1\"\n_cell_length_a 6.87450619\n_cell_length_b 6.87450619\n_cell_length_c 6.87450619\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ba Ba2 1.0 0.0 0.0 0.4999999999999999 1.0000\n Ba Ba3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ba Ba4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n B B1 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n B B2 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n B B3 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n N N1 1.0 0.0 0.328978 0.328978 1.0000\n N N2 1.0 3.229971706884612e-17 0.6710220000000001 0.671022 1.0000\n N N3 1.0 0.328978 0.0 0.328978 1.0000\n N N4 1.0 0.671022 0.0 0.671022 1.0000\n N N5 1.0 0.328978 0.328978 0.0 1.0000\n N N6 1.0 0.671022 0.6710220000000001 0.0 1.0000\n Hf Hf1 1.0 0.257001426 0.202979426 0.45998085199999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "08af9608-5956-4174-9cef-e310f76f7def", "mp_id": "mp-758242", "action_prompt": "Insert a B atom in the line between atoms at indices 10 and 25, and the inserted atom must be 0.74 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2P6W4O24\n_chemical_formula_sum \"Li2 P6 W4 O24\"\n_cell_length_a 8.87626289\n_cell_length_b 8.87626289\n_cell_length_c 8.87626306\n_cell_angle_alpha 59.79763145999999\n_cell_angle_beta 59.79763145999999\n_cell_angle_gamma 59.797628810000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999994 0.5409389999999998 0.9590610000000003 1.0000\n P P2 1.0 0.45906099999999983 0.04093899999999999 0.7500000000000001 1.0000\n P P3 1.0 0.04093900000000004 0.75 0.459061 1.0000\n P P4 1.0 0.959061 0.25 0.540939 1.0000\n P P5 1.0 0.5409390000000001 0.959061 0.25 1.0000\n P P6 1.0 0.75 0.459061 0.04093900000000001 1.0000\n W W1 1.0 0.641335 0.641335 0.641335 1.0000\n W W2 1.0 0.8586649999999999 0.8586649999999999 0.858665 1.0000\n W W3 1.0 0.14133499999999996 0.141335 0.141335 1.0000\n W W4 1.0 0.3586649999999999 0.358665 0.358665 1.0000\n O O1 1.0 0.41169399999999995 0.558805 0.771623 1.0000\n O O2 1.0 0.228377 0.588306 0.441195 1.0000\n O O3 1.0 0.5055460000000002 0.11615300000000002 0.303569 1.0000\n O O4 1.0 0.38384700000000005 0.9944539999999998 0.19643100000000002 1.0000\n O O5 1.0 0.08830600000000004 0.7283769999999999 0.941195 1.0000\n O O6 1.0 0.271623 0.058805 0.911694 1.0000\n O O7 1.0 0.441195 0.22837699999999997 0.5883060000000001 1.0000\n O O8 1.0 0.6964309999999998 0.494454 0.883847 1.0000\n O O9 1.0 0.005546000000000024 0.803569 0.616153 1.0000\n O O10 1.0 0.803569 0.616153 0.005546 1.0000\n O O11 1.0 0.8838469999999999 0.696431 0.494454 1.0000\n O O12 1.0 0.05880499999999987 0.911694 0.271623 1.0000\n O O13 1.0 0.9411949999999999 0.088306 0.728377 1.0000\n O O14 1.0 0.11615299999999996 0.303569 0.505546 1.0000\n O O15 1.0 0.19643099999999997 0.38384699999999994 0.9944540000000002 1.0000\n O O16 1.0 0.303569 0.505546 0.116153 1.0000\n O O17 1.0 0.9944539999999998 0.196431 0.383847 1.0000\n O O18 1.0 0.5588049999999999 0.7716230000000001 0.411694 1.0000\n O O19 1.0 0.728377 0.941195 0.088306 1.0000\n O O20 1.0 0.911694 0.271623 0.058805 1.0000\n O O21 1.0 0.494454 0.8838470000000002 0.696431 1.0000\n O O22 1.0 0.616153 0.00554599999999999 0.803569 1.0000\n O O23 1.0 0.771623 0.41169400000000006 0.558805 1.0000\n O O24 1.0 0.588306 0.441195 0.228377 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2P6W4O24B\n_chemical_formula_sum \"Li2 P6 W4 O24 B1\"\n_cell_length_a 8.87626289\n_cell_length_b 8.87626289\n_cell_length_c 8.87626306\n_cell_angle_alpha 59.79763145999999\n_cell_angle_beta 59.79763145999999\n_cell_angle_gamma 59.797628810000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.4999999999999998 0.5 0.49999999999999994 1.0000\n Li Li2 1.0 0.0 0.0 0.0 1.0000\n P P1 1.0 0.24999999999999994 0.5409389999999998 0.9590610000000003 1.0000\n P P2 1.0 0.45906099999999983 0.04093899999999999 0.7500000000000001 1.0000\n P P3 1.0 0.04093900000000004 0.75 0.459061 1.0000\n P P4 1.0 0.959061 0.25 0.540939 1.0000\n P P5 1.0 0.5409390000000001 0.959061 0.25 1.0000\n P P6 1.0 0.75 0.459061 0.04093900000000001 1.0000\n W W1 1.0 0.641335 0.641335 0.641335 1.0000\n W W2 1.0 0.8586649999999999 0.8586649999999999 0.858665 1.0000\n W W3 1.0 0.14133499999999996 0.141335 0.141335 1.0000\n W W4 1.0 0.3586649999999999 0.358665 0.358665 1.0000\n O O1 1.0 0.41169399999999995 0.558805 0.771623 1.0000\n O O2 1.0 0.228377 0.588306 0.441195 1.0000\n O O3 1.0 0.5055460000000002 0.11615300000000002 0.303569 1.0000\n O O4 1.0 0.38384700000000005 0.9944539999999998 0.19643100000000002 1.0000\n O O5 1.0 0.08830600000000004 0.7283769999999999 0.941195 1.0000\n O O6 1.0 0.271623 0.058805 0.911694 1.0000\n O O7 1.0 0.441195 0.22837699999999997 0.5883060000000001 1.0000\n O O8 1.0 0.6964309999999998 0.494454 0.883847 1.0000\n O O9 1.0 0.005546000000000024 0.803569 0.616153 1.0000\n O O10 1.0 0.803569 0.616153 0.005546 1.0000\n O O11 1.0 0.8838469999999999 0.696431 0.494454 1.0000\n O O12 1.0 0.05880499999999987 0.911694 0.271623 1.0000\n O O13 1.0 0.9411949999999999 0.088306 0.728377 1.0000\n O O14 1.0 0.11615299999999996 0.303569 0.505546 1.0000\n O O15 1.0 0.19643099999999997 0.38384699999999994 0.9944540000000002 1.0000\n O O16 1.0 0.303569 0.505546 0.116153 1.0000\n O O17 1.0 0.9944539999999998 0.196431 0.383847 1.0000\n O O18 1.0 0.5588049999999999 0.7716230000000001 0.411694 1.0000\n O O19 1.0 0.728377 0.941195 0.088306 1.0000\n O O20 1.0 0.911694 0.271623 0.058805 1.0000\n O O21 1.0 0.494454 0.8838470000000002 0.696431 1.0000\n O O22 1.0 0.616153 0.00554599999999999 0.803569 1.0000\n O O23 1.0 0.771623 0.41169400000000006 0.558805 1.0000\n O O24 1.0 0.588306 0.441195 0.228377 1.0000\n B B1 1.0 0.13672669399999998 0.171023822 0.207985613 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "522ca731-77af-47fb-9b06-979e330df8a8", "mp_id": "mp-766011", "action_prompt": "Insert a Ce atom in the line between atoms at indices 16 and 12, and the inserted atom must be 0.64 angstrom from atom at 16 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3VCrP2H2O10Ce\n_chemical_formula_sum \"Li3 V1 Cr1 P2 H2 O10 Ce1\"\n_cell_length_a 5.22824342\n_cell_length_b 5.576221759999999\n_cell_length_c 7.56144685\n_cell_angle_alpha 108.83346223000001\n_cell_angle_beta 109.69480763\n_cell_angle_gamma 94.9172383\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7651114800000001 0.39631653999999983 0.8284341699999996 1.0000\n Li Li2 1.0 0.22540614 0.59224907 0.26054336 1.0000\n Li Li3 1.0 0.51985627 0.85065696 0.15632572 1.0000\n V V1 1.0 0.01056077999999999 0.0039017399999999834 0.50717851 1.0000\n Cr Cr1 1.0 0.99717019 0.9998005999999999 0.99153002 1.0000\n P P1 1.0 0.65671522 0.36187711 0.22244306 1.0000\n P P2 1.0 0.33769916 0.63323625 0.7552676599999999 1.0000\n H H1 1.0 0.33511613 0.08908007 0.34803 1.0000\n H H2 1.0 0.6466663 0.9381567699999998 0.6631594099999999 1.0000\n O O1 1.0 0.83654192 0.048964649999999985 0.730011 1.0000\n O O2 1.0 0.7198498 0.2120207 0.36602608 1.0000\n O O3 1.0 0.33798435999999993 0.34522478999999995 0.6662047099999999 1.0000\n O O4 1.0 0.35096274999999993 0.24787484 0.06694161 1.0000\n O O5 1.0 0.86515633 0.33405963 0.1119669 1.0000\n O O6 1.0 0.13594414 0.67587795 0.87182582 1.0000\n O O7 1.0 0.63958289 0.7601846999999999 0.9283981 1.0000\n O O8 1.0 0.66906156 0.65402686 0.32444933 1.0000\n O O9 1.0 0.28363061 0.7606761299999999 0.59775279 1.0000\n O O10 1.0 0.17106997 0.94488764 0.26164175 1.0000\n Ce Ce1 1.0 0.58540157297 0.5472088787399999 0.25672479964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5fdd389a-4952-4413-b0f5-46ebb1f9e217", "mp_id": "mp-1192939", "action_prompt": "Insert a Sb atom in the line between atoms at indices 15 and 4, and the inserted atom must be 1.25 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sc6Co16Si7\n_chemical_formula_sum \"Sc6 Co16 Si7\"\n_cell_length_a 8.06826091\n_cell_length_b 8.06826091\n_cell_length_c 8.06826091\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.712751 0.712751 0.287249 1.0000\n Sc Sc2 1.0 0.287249 0.712751 0.287249 1.0000\n Sc Sc3 1.0 0.712751 0.2872489999999998 0.287249 1.0000\n Sc Sc4 1.0 0.28724900000000003 0.2872489999999999 0.712751 1.0000\n Sc Sc5 1.0 0.7127510000000006 0.2872489999999999 0.712751 1.0000\n Sc Sc6 1.0 0.2872490000000001 0.712751 0.712751 1.0000\n Co Co1 1.0 0.8796070000000002 0.8796069999999997 0.361178 1.0000\n Co Co2 1.0 0.879607 0.361178 0.879607 1.0000\n Co Co3 1.0 0.3611780000000002 0.8796069999999999 0.879607 1.0000\n Co Co4 1.0 0.879607 0.8796069999999999 0.879607 1.0000\n Co Co5 1.0 0.12039300000000001 0.12039300000000003 0.6388219999999999 1.0000\n Co Co6 1.0 0.12039300000000008 0.638822 0.120393 1.0000\n Co Co7 1.0 0.6388220000000003 0.12039299999999993 0.120393 1.0000\n Co Co8 1.0 0.12039300000000008 0.12039299999999993 0.120393 1.0000\n Co Co9 1.0 0.673564 0.673564 0.979308 1.0000\n Co Co10 1.0 0.6735640000000002 0.979308 0.673564 1.0000\n Co Co11 1.0 0.9793080000000007 0.673564 0.673564 1.0000\n Co Co12 1.0 0.673564 0.673564 0.673564 1.0000\n Co Co13 1.0 0.32643600000000006 0.32643599999999984 0.020692 1.0000\n Co Co14 1.0 0.32643600000000006 0.02069199999999997 0.326436 1.0000\n Co Co15 1.0 0.020692000000000137 0.3264359999999998 0.326436 1.0000\n Co Co16 1.0 0.32643600000000017 0.3264359999999998 0.326436 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si4 1.0 2.201660133720503e-16 0.4999999999999997 0.49999999999999994 1.0000\n Si Si5 1.0 0.5 0.4999999999999998 0.0 1.0000\n Si Si6 1.0 5.5041503343012574e-17 0.4999999999999998 0.0 1.0000\n Si Si7 1.0 0.4999999999999999 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sc6Co16Si7Sb\n_chemical_formula_sum \"Sc6 Co16 Si7 Sb1\"\n_cell_length_a 8.06826091\n_cell_length_b 8.06826091\n_cell_length_c 8.06826091\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0 0.712751 0.712751 0.287249 1.0000\n Sc Sc2 1.0 0.287249 0.712751 0.287249 1.0000\n Sc Sc3 1.0 0.712751 0.2872489999999998 0.287249 1.0000\n Sc Sc4 1.0 0.28724900000000003 0.2872489999999999 0.712751 1.0000\n Sc Sc5 1.0 0.7127510000000006 0.2872489999999999 0.712751 1.0000\n Sc Sc6 1.0 0.2872490000000001 0.712751 0.712751 1.0000\n Co Co1 1.0 0.8796070000000002 0.8796069999999997 0.361178 1.0000\n Co Co2 1.0 0.879607 0.361178 0.879607 1.0000\n Co Co3 1.0 0.3611780000000002 0.8796069999999999 0.879607 1.0000\n Co Co4 1.0 0.879607 0.8796069999999999 0.879607 1.0000\n Co Co5 1.0 0.12039300000000001 0.12039300000000003 0.6388219999999999 1.0000\n Co Co6 1.0 0.12039300000000008 0.638822 0.120393 1.0000\n Co Co7 1.0 0.6388220000000003 0.12039299999999993 0.120393 1.0000\n Co Co8 1.0 0.12039300000000008 0.12039299999999993 0.120393 1.0000\n Co Co9 1.0 0.673564 0.673564 0.979308 1.0000\n Co Co10 1.0 0.6735640000000002 0.979308 0.673564 1.0000\n Co Co11 1.0 0.9793080000000007 0.673564 0.673564 1.0000\n Co Co12 1.0 0.673564 0.673564 0.673564 1.0000\n Co Co13 1.0 0.32643600000000006 0.32643599999999984 0.020692 1.0000\n Co Co14 1.0 0.32643600000000006 0.02069199999999997 0.326436 1.0000\n Co Co15 1.0 0.020692000000000137 0.3264359999999998 0.326436 1.0000\n Co Co16 1.0 0.32643600000000017 0.3264359999999998 0.326436 1.0000\n Si Si1 1.0 0.0 0.0 0.0 1.0000\n Si Si2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si3 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Si Si4 1.0 2.201660133720503e-16 0.4999999999999997 0.49999999999999994 1.0000\n Si Si5 1.0 0.5 0.4999999999999998 0.0 1.0000\n Si Si6 1.0 5.5041503343012574e-17 0.4999999999999998 0.0 1.0000\n Si Si7 1.0 0.4999999999999999 0.0 0.0 1.0000\n Sb Sb1 1.0 0.6828513190000003 0.8152900169999999 0.6828513190000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c7c21287-8072-4a18-b3b7-8edb6f5edfa6", "mp_id": "mp-1191000", "action_prompt": "Insert a Bh atom in the line between atoms at indices 11 and 2, and the inserted atom must be 3.49 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Eu6Si4Ni12\n_chemical_formula_sum \"Eu6 Si4 Ni12\"\n_cell_length_a 7.69921179\n_cell_length_b 7.69921179\n_cell_length_c 7.69921179\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.716652 0.716652 0.0 1.0000\n Eu Eu2 1.0 0.283348 0.0 0.283348 1.0000\n Eu Eu3 1.0 0.9999999999999999 0.2833479999999999 0.283348 1.0000\n Eu Eu4 1.0 0.283348 0.2833479999999999 0.0 1.0000\n Eu Eu5 1.0 0.7166519999999998 0.9999999999999998 0.7166519999999998 1.0000\n Eu Eu6 1.0 0.9999999999999998 0.7166519999999998 0.7166519999999998 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 2.8839913874486535e-17 0.4999999999999998 0.0 1.0000\n Si Si3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.329242 0.329242 0.658484 1.0000\n Ni Ni2 1.0 0.670758 0.0 0.329242 1.0000\n Ni Ni3 1.0 0.0 0.670758 0.329242 1.0000\n Ni Ni4 1.0 0.670758 0.329242 0.0 1.0000\n Ni Ni5 1.0 0.329242 0.658484 0.329242 1.0000\n Ni Ni6 1.0 2.8839913874486535e-17 0.32924200000000003 0.6707580000000001 1.0000\n Ni Ni7 1.0 0.329242 0.670758 0.0 1.0000\n Ni Ni8 1.0 0.32924200000000003 6.117869600676098e-17 0.6707580000000001 1.0000\n Ni Ni9 1.0 0.658484 0.329242 0.329242 1.0000\n Ni Ni10 1.0 0.670758 0.670758 0.341516 1.0000\n Ni Ni11 1.0 0.670758 0.341516 0.6707580000000001 1.0000\n Ni Ni12 1.0 0.3415159999999999 0.6707580000000001 0.6707580000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Eu6Si4Ni12Bh\n_chemical_formula_sum \"Eu6 Si4 Ni12 Bh1\"\n_cell_length_a 7.69921179\n_cell_length_b 7.69921179\n_cell_length_c 7.69921179\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0 0.716652 0.716652 0.0 1.0000\n Eu Eu2 1.0 0.283348 0.0 0.283348 1.0000\n Eu Eu3 1.0 0.9999999999999999 0.2833479999999999 0.283348 1.0000\n Eu Eu4 1.0 0.283348 0.2833479999999999 0.0 1.0000\n Eu Eu5 1.0 0.7166519999999998 0.9999999999999998 0.7166519999999998 1.0000\n Eu Eu6 1.0 0.9999999999999998 0.7166519999999998 0.7166519999999998 1.0000\n Si Si1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Si Si2 1.0 2.8839913874486535e-17 0.4999999999999998 0.0 1.0000\n Si Si3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Si Si4 1.0 0.4999999999999999 0.4999999999999998 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.329242 0.329242 0.658484 1.0000\n Ni Ni2 1.0 0.670758 0.0 0.329242 1.0000\n Ni Ni3 1.0 0.0 0.670758 0.329242 1.0000\n Ni Ni4 1.0 0.670758 0.329242 0.0 1.0000\n Ni Ni5 1.0 0.329242 0.658484 0.329242 1.0000\n Ni Ni6 1.0 2.8839913874486535e-17 0.32924200000000003 0.6707580000000001 1.0000\n Ni Ni7 1.0 0.329242 0.670758 0.0 1.0000\n Ni Ni8 1.0 0.32924200000000003 6.117869600676098e-17 0.6707580000000001 1.0000\n Ni Ni9 1.0 0.658484 0.329242 0.329242 1.0000\n Ni Ni10 1.0 0.670758 0.670758 0.341516 1.0000\n Ni Ni11 1.0 0.670758 0.341516 0.6707580000000001 1.0000\n Ni Ni12 1.0 0.3415159999999999 0.6707580000000001 0.6707580000000001 1.0000\n Bh Bh1 1.0 0.29312124599999995 0.15952492399999993 0.303403678 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb708e6d-a956-42bc-879a-cab77a36ab55", "mp_id": "mp-767370", "action_prompt": "Insert a Tc atom in the line between atoms at indices 35 and 26, and the inserted atom must be 5.98 angstrom from atom at 35 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ti4Mn6Fe8O36\n_chemical_formula_sum \"Li8 Ti4 Mn6 Fe8 O36\"\n_cell_length_a 2.9352\n_cell_length_b 8.997828\n_cell_length_c 25.460821\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.193112 0.9892270000000002 1.0000\n Li Li2 1.0 0.0 0.197569 0.205029 1.0000\n Li Li3 1.0 0.0 0.302431 0.7050290000000003 1.0000\n Li Li4 1.0 0.0 0.306888 0.4892270000000001 1.0000\n Li Li5 1.0 0.0 0.693112 0.510773 1.0000\n Li Li6 1.0 0.0 0.697569 0.294971 1.0000\n Li Li7 1.0 0.0 0.802431 0.7949710000000001 1.0000\n Li Li8 1.0 0.0 0.806888 0.010773000000000003 1.0000\n Ti Ti1 1.0 0.0 0.002941 0.10186700000000003 1.0000\n Ti Ti2 1.0 0.0 0.497059 0.601867 1.0000\n Ti Ti3 1.0 0.0 0.502941 0.3981330000000001 1.0000\n Ti Ti4 1.0 0.0 0.9970589999999999 0.898133 1.0000\n Mn Mn1 1.0 0.0 0.0 0.5 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.146223 0.807235 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.353777 0.307235 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.646223 0.6927650000000003 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.853777 0.19276500000000005 1.0000\n Fe Fe1 1.0 0.0 0.020691 0.30410600000000004 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.138898 0.5890300000000002 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.361102 0.08903000000000004 1.0000\n Fe Fe4 1.0 0.0 0.47930899999999993 0.804106 1.0000\n Fe Fe5 1.0 0.0 0.520691 0.195894 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.638898 0.91097 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.861102 0.41097 1.0000\n Fe Fe8 1.0 0.0 0.979309 0.695894 1.0000\n O O1 1.0 0.0 0.003308 0.424938 1.0000\n O O2 1.0 0.0 0.9966919999999999 0.5750620000000001 1.0000\n O O3 1.0 0.4999999999999999 0.062733 0.940786 1.0000\n O O4 1.0 0.4999999999999999 0.046391 0.15834600000000004 1.0000\n O O5 1.0 0.4999999999999999 0.101987 0.665919 1.0000\n O O6 1.0 0.0 0.096594 0.760401 1.0000\n O O7 1.0 0.4999999999999999 0.14455 0.504998 1.0000\n O O8 1.0 0.4999999999999999 0.154749 0.278322 1.0000\n O O9 1.0 0.0 0.192646 0.8534940000000002 1.0000\n O O10 1.0 0.0 0.203059 0.08405800000000001 1.0000\n O O11 1.0 0.0 0.296941 0.584058 1.0000\n O O12 1.0 0.0 0.307354 0.353494 1.0000\n O O13 1.0 0.4999999999999999 0.345251 0.778322 1.0000\n O O14 1.0 0.4999999999999999 0.35545 0.004998 1.0000\n O O15 1.0 0.0 0.403406 0.26040100000000005 1.0000\n O O16 1.0 0.4999999999999999 0.398013 0.16591900000000004 1.0000\n O O17 1.0 0.4999999999999999 0.45360899999999993 0.658346 1.0000\n O O18 1.0 0.4999999999999999 0.437267 0.4407860000000001 1.0000\n O O19 1.0 0.0 0.503308 0.07506200000000002 1.0000\n O O20 1.0 0.0 0.4966920000000001 0.9249380000000004 1.0000\n O O21 1.0 0.4999999999999999 0.562733 0.559214 1.0000\n O O22 1.0 0.4999999999999999 0.546391 0.34165400000000007 1.0000\n O O23 1.0 0.4999999999999999 0.601987 0.834081 1.0000\n O O24 1.0 0.0 0.596594 0.739599 1.0000\n O O25 1.0 0.4999999999999999 0.64455 0.995002 1.0000\n O O26 1.0 0.4999999999999999 0.654749 0.22167800000000001 1.0000\n O O27 1.0 0.0 0.692646 0.6465060000000002 1.0000\n O O28 1.0 0.0 0.703059 0.415942 1.0000\n O O29 1.0 0.0 0.796941 0.9159420000000001 1.0000\n O O30 1.0 0.0 0.807354 0.146506 1.0000\n O O31 1.0 0.4999999999999999 0.845251 0.7216780000000004 1.0000\n O O32 1.0 0.4999999999999999 0.85545 0.49500200000000016 1.0000\n O O33 1.0 0.0 0.9034060000000002 0.239599 1.0000\n O O34 1.0 0.4999999999999999 0.8980130000000001 0.3340810000000001 1.0000\n O O35 1.0 0.4999999999999999 0.9536090000000002 0.841654 1.0000\n O O36 1.0 0.4999999999999999 0.937267 0.05921400000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ti4Mn6Fe8O36Tc\n_chemical_formula_sum \"Li8 Ti4 Mn6 Fe8 O36 Tc1\"\n_cell_length_a 2.9352\n_cell_length_b 8.997828\n_cell_length_c 25.460821\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.193112 0.9892270000000002 1.0000\n Li Li2 1.0 0.0 0.197569 0.205029 1.0000\n Li Li3 1.0 0.0 0.302431 0.7050290000000003 1.0000\n Li Li4 1.0 0.0 0.306888 0.4892270000000001 1.0000\n Li Li5 1.0 0.0 0.693112 0.510773 1.0000\n Li Li6 1.0 0.0 0.697569 0.294971 1.0000\n Li Li7 1.0 0.0 0.802431 0.7949710000000001 1.0000\n Li Li8 1.0 0.0 0.806888 0.010773000000000003 1.0000\n Ti Ti1 1.0 0.0 0.002941 0.10186700000000003 1.0000\n Ti Ti2 1.0 0.0 0.497059 0.601867 1.0000\n Ti Ti3 1.0 0.0 0.502941 0.3981330000000001 1.0000\n Ti Ti4 1.0 0.0 0.9970589999999999 0.898133 1.0000\n Mn Mn1 1.0 0.0 0.0 0.5 1.0000\n Mn Mn2 1.0 0.4999999999999999 0.146223 0.807235 1.0000\n Mn Mn3 1.0 0.4999999999999999 0.353777 0.307235 1.0000\n Mn Mn4 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mn Mn5 1.0 0.4999999999999999 0.646223 0.6927650000000003 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.853777 0.19276500000000005 1.0000\n Fe Fe1 1.0 0.0 0.020691 0.30410600000000004 1.0000\n Fe Fe2 1.0 0.4999999999999999 0.138898 0.5890300000000002 1.0000\n Fe Fe3 1.0 0.4999999999999999 0.361102 0.08903000000000004 1.0000\n Fe Fe4 1.0 0.0 0.47930899999999993 0.804106 1.0000\n Fe Fe5 1.0 0.0 0.520691 0.195894 1.0000\n Fe Fe6 1.0 0.4999999999999999 0.638898 0.91097 1.0000\n Fe Fe7 1.0 0.4999999999999999 0.861102 0.41097 1.0000\n Fe Fe8 1.0 0.0 0.979309 0.695894 1.0000\n O O1 1.0 0.0 0.003308 0.424938 1.0000\n O O2 1.0 0.0 0.9966919999999999 0.5750620000000001 1.0000\n O O3 1.0 0.4999999999999999 0.062733 0.940786 1.0000\n O O4 1.0 0.4999999999999999 0.046391 0.15834600000000004 1.0000\n O O5 1.0 0.4999999999999999 0.101987 0.665919 1.0000\n O O6 1.0 0.0 0.096594 0.760401 1.0000\n O O7 1.0 0.4999999999999999 0.14455 0.504998 1.0000\n O O8 1.0 0.4999999999999999 0.154749 0.278322 1.0000\n O O9 1.0 0.0 0.192646 0.8534940000000002 1.0000\n O O10 1.0 0.0 0.203059 0.08405800000000001 1.0000\n O O11 1.0 0.0 0.296941 0.584058 1.0000\n O O12 1.0 0.0 0.307354 0.353494 1.0000\n O O13 1.0 0.4999999999999999 0.345251 0.778322 1.0000\n O O14 1.0 0.4999999999999999 0.35545 0.004998 1.0000\n O O15 1.0 0.0 0.403406 0.26040100000000005 1.0000\n O O16 1.0 0.4999999999999999 0.398013 0.16591900000000004 1.0000\n O O17 1.0 0.4999999999999999 0.45360899999999993 0.658346 1.0000\n O O18 1.0 0.4999999999999999 0.437267 0.4407860000000001 1.0000\n O O19 1.0 0.0 0.503308 0.07506200000000002 1.0000\n O O20 1.0 0.0 0.4966920000000001 0.9249380000000004 1.0000\n O O21 1.0 0.4999999999999999 0.562733 0.559214 1.0000\n O O22 1.0 0.4999999999999999 0.546391 0.34165400000000007 1.0000\n O O23 1.0 0.4999999999999999 0.601987 0.834081 1.0000\n O O24 1.0 0.0 0.596594 0.739599 1.0000\n O O25 1.0 0.4999999999999999 0.64455 0.995002 1.0000\n O O26 1.0 0.4999999999999999 0.654749 0.22167800000000001 1.0000\n O O27 1.0 0.0 0.692646 0.6465060000000002 1.0000\n O O28 1.0 0.0 0.703059 0.415942 1.0000\n O O29 1.0 0.0 0.796941 0.9159420000000001 1.0000\n O O30 1.0 0.0 0.807354 0.146506 1.0000\n O O31 1.0 0.4999999999999999 0.845251 0.7216780000000004 1.0000\n O O32 1.0 0.4999999999999999 0.85545 0.49500200000000016 1.0000\n O O33 1.0 0.0 0.9034060000000002 0.239599 1.0000\n O O34 1.0 0.4999999999999999 0.8980130000000001 0.3340810000000001 1.0000\n O O35 1.0 0.4999999999999999 0.9536090000000002 0.841654 1.0000\n O O36 1.0 0.4999999999999999 0.937267 0.05921400000000001 1.0000\n Tc Tc1 1.0 0.0 0.06822707499999998 0.314152 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e2a4ae23-39c4-4c1d-9489-903d3add1fc1", "mp_id": "mp-36100", "action_prompt": "Insert a Rb atom in the line between atoms at indices 2 and 13, and the inserted atom must be 5.45 angstrom from atom at 2 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ca2Sm4S8\n_chemical_formula_sum \"Ca2 Sm4 S8\"\n_cell_length_a 7.3624864\n_cell_length_b 7.362486399999999\n_cell_length_c 7.3624864\n_cell_angle_alpha 109.59223233\n_cell_angle_beta 109.59223233\n_cell_angle_gamma 109.22946738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999999 0.24999999999999994 0.49999999999999983 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Sm Sm1 1.0 0.5037117799999999 0.12499999999999985 0.8787117799999998 1.0000\n Sm Sm2 1.0 0.875 0.75371178 0.37871178 1.0000\n Sm Sm3 1.0 0.24628822 0.625 0.12128821999999996 1.0000\n Sm Sm4 1.0 0.37499999999999994 0.49628822 0.62128822 1.0000\n S S1 1.0 0.9847246299999999 0.3778521300000002 0.24809907 1.0000\n S S2 1.0 0.48662556 0.37975307 0.25190093 1.0000\n S S3 1.0 0.76527537 0.5133744399999999 0.8931275099999999 1.0000\n S S4 1.0 0.62214787 0.87024693 0.60687249 1.0000\n S S5 1.0 0.12785212999999981 0.23472462999999982 0.7480990699999996 1.0000\n S S6 1.0 0.6202469299999998 0.8721478700000002 0.10687249 1.0000\n S S7 1.0 0.2633744399999999 0.01527536999999994 0.39312750999999985 1.0000\n S S8 1.0 0.12975306999999991 0.73662556 0.7519009299999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ca2Sm4S8Rb\n_chemical_formula_sum \"Ca2 Sm4 S8 Rb1\"\n_cell_length_a 7.3624864\n_cell_length_b 7.362486399999999\n_cell_length_c 7.3624864\n_cell_angle_alpha 109.59223233\n_cell_angle_beta 109.59223233\n_cell_angle_gamma 109.22946738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.7499999999999999 0.24999999999999994 0.49999999999999983 1.0000\n Ca Ca2 1.0 0.0 0.0 0.0 1.0000\n Sm Sm1 1.0 0.5037117799999999 0.12499999999999985 0.8787117799999998 1.0000\n Sm Sm2 1.0 0.875 0.75371178 0.37871178 1.0000\n Sm Sm3 1.0 0.24628822 0.625 0.12128821999999996 1.0000\n Sm Sm4 1.0 0.37499999999999994 0.49628822 0.62128822 1.0000\n S S1 1.0 0.9847246299999999 0.3778521300000002 0.24809907 1.0000\n S S2 1.0 0.48662556 0.37975307 0.25190093 1.0000\n S S3 1.0 0.76527537 0.5133744399999999 0.8931275099999999 1.0000\n S S4 1.0 0.62214787 0.87024693 0.60687249 1.0000\n S S5 1.0 0.12785212999999981 0.23472462999999982 0.7480990699999996 1.0000\n S S6 1.0 0.6202469299999998 0.8721478700000002 0.10687249 1.0000\n S S7 1.0 0.2633744399999999 0.01527536999999994 0.39312750999999985 1.0000\n S S8 1.0 0.12975306999999991 0.73662556 0.7519009299999998 1.0000\n Rb Rb1 1.0 0.17313228035999992 0.66567699504 0.7666109885999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "42e1c44c-7634-4eae-bb8a-a457ac7f6009", "mp_id": "mp-24598", "action_prompt": "Insert a Au atom in the line between atoms at indices 56 and 14, and the inserted atom must be 5.58 angstrom from atom at 56 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba4V4P8H16O40Au\n_chemical_formula_sum \"Ba4 V4 P8 H16 O40 Au1\"\n_cell_length_a 6.493716\n_cell_length_b 10.985219\n_cell_length_c 11.56911505\n_cell_angle_alpha 77.90288841\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.36295 0.8450300000000001 0.446932 1.0000\n Ba Ba2 1.0 0.86295 0.65497 0.053068 1.0000\n Ba Ba3 1.0 0.63705 0.15497 0.553068 1.0000\n Ba Ba4 1.0 0.13705 0.34502999999999995 0.9469320000000001 1.0000\n V V1 1.0 0.518255 0.8688939999999999 0.817714 1.0000\n V V2 1.0 0.018255 0.6311059999999998 0.682286 1.0000\n V V3 1.0 0.481745 0.131106 0.182286 1.0000\n V V4 1.0 0.9817450000000002 0.368894 0.317714 1.0000\n P P1 1.0 0.004406 0.896179 0.7627650000000001 1.0000\n P P2 1.0 0.504406 0.603821 0.737235 1.0000\n P P3 1.0 0.995594 0.10382099999999998 0.237235 1.0000\n P P4 1.0 0.49559400000000003 0.396179 0.262765 1.0000\n P P5 1.0 0.615441 0.15304800000000002 0.886502 1.0000\n P P6 1.0 0.115441 0.346952 0.613498 1.0000\n P P7 1.0 0.384559 0.846952 0.11349800000000002 1.0000\n P P8 1.0 0.884559 0.653048 0.386502 1.0000\n H H1 1.0 0.3380190000000001 0.617844 0.949368 1.0000\n H H2 1.0 0.838019 0.882156 0.550632 1.0000\n H H3 1.0 0.661981 0.382156 0.050632 1.0000\n H H4 1.0 0.161981 0.117844 0.44936800000000005 1.0000\n H H5 1.0 0.355621 0.552842 0.084509 1.0000\n H H6 1.0 0.8556210000000001 0.9471579999999999 0.41549100000000005 1.0000\n H H7 1.0 0.644379 0.44715800000000006 0.915491 1.0000\n H H8 1.0 0.144379 0.05284199999999999 0.584509 1.0000\n H H9 1.0 0.165717 0.885821 0.970094 1.0000\n H H10 1.0 0.6657170000000001 0.614179 0.529906 1.0000\n H H11 1.0 0.834283 0.114179 0.029906000000000002 1.0000\n H H12 1.0 0.334283 0.385821 0.470094 1.0000\n H H13 1.0 0.582055 0.34762199999999993 0.776805 1.0000\n H H14 1.0 0.082055 0.152378 0.723195 1.0000\n H H15 1.0 0.417945 0.652378 0.223195 1.0000\n H H16 1.0 0.917945 0.8476219999999999 0.276805 1.0000\n O O1 1.0 0.25786 0.56841 0.016271 1.0000\n O O2 1.0 0.7578600000000001 0.9315899999999998 0.483729 1.0000\n O O3 1.0 0.74214 0.43159 0.983729 1.0000\n O O4 1.0 0.24214 0.06841 0.516271 1.0000\n O O5 1.0 0.9800430000000002 0.03390800000000001 0.698383 1.0000\n O O6 1.0 0.480043 0.4660920000000001 0.801617 1.0000\n O O7 1.0 0.019957 0.966092 0.301617 1.0000\n O O8 1.0 0.519957 0.533908 0.198383 1.0000\n O O9 1.0 0.158405 0.871739 0.06105300000000001 1.0000\n O O10 1.0 0.658405 0.628261 0.438947 1.0000\n O O11 1.0 0.841595 0.128261 0.938947 1.0000\n O O12 1.0 0.341595 0.371739 0.561053 1.0000\n O O13 1.0 0.642717 0.261678 0.772821 1.0000\n O O14 1.0 0.142717 0.238322 0.7271789999999999 1.0000\n O O15 1.0 0.357283 0.7383219999999999 0.227179 1.0000\n O O16 1.0 0.8572830000000001 0.761678 0.272821 1.0000\n O O17 1.0 0.520726 0.8083629999999999 0.019888 1.0000\n O O18 1.0 0.020726000000000005 0.6916369999999997 0.48011200000000004 1.0000\n O O19 1.0 0.479274 0.19163699999999995 0.980112 1.0000\n O O20 1.0 0.979274 0.308363 0.519888 1.0000\n O O21 1.0 0.822461 0.851758 0.8485290000000001 1.0000\n O O22 1.0 0.32246100000000005 0.648242 0.651471 1.0000\n O O23 1.0 0.17753900000000003 0.148242 0.151471 1.0000\n O O24 1.0 0.6775390000000001 0.35175799999999996 0.348529 1.0000\n O O25 1.0 0.513192 0.681294 0.8363080000000002 1.0000\n O O26 1.0 0.013192 0.8187060000000002 0.663692 1.0000\n O O27 1.0 0.486808 0.31870600000000004 0.163692 1.0000\n O O28 1.0 0.986808 0.18129399999999998 0.336308 1.0000\n O O29 1.0 0.534403 0.043935999999999996 0.838244 1.0000\n O O30 1.0 0.034403 0.456064 0.661756 1.0000\n O O31 1.0 0.465597 0.956064 0.161756 1.0000\n O O32 1.0 0.965597 0.543936 0.338244 1.0000\n O O33 1.0 0.201394 0.875091 0.8417890000000001 1.0000\n O O34 1.0 0.701394 0.6249089999999998 0.658211 1.0000\n O O35 1.0 0.798606 0.124909 0.158211 1.0000\n O O36 1.0 0.298606 0.375091 0.341789 1.0000\n O O37 1.0 0.508704 0.901652 0.673545 1.0000\n O O38 1.0 0.008704 0.5983480000000002 0.826455 1.0000\n O O39 1.0 0.4912960000000001 0.09834799999999999 0.326455 1.0000\n O O40 1.0 0.991296 0.401652 0.173545 1.0000\n Au Au1 1.0 0.425850193 0.7937757820000001 0.34552001000000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d702f61e-93e3-4226-8cac-3ccbe04e01b5", "mp_id": "mp-641191", "action_prompt": "Insert a Hf atom in the line between atoms at indices 22 and 84, and the inserted atom must be 2.05 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural U8Tl8Mo12O64\n_chemical_formula_sum \"U8 Tl8 Mo12 O64\"\n_cell_length_a 8.414816\n_cell_length_b 9.871656\n_cell_length_c 20.405515\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.325884 0.6751390000000003 0.523718 1.0000\n U U2 1.0 0.825884 0.17513900000000004 0.9762819999999999 1.0000\n U U3 1.0 0.711171 0.5945190000000001 0.783077 1.0000\n U U4 1.0 0.7888289999999997 0.5945190000000001 0.283077 1.0000\n U U5 1.0 0.6741159999999999 0.17513900000000004 0.476282 1.0000\n U U6 1.0 0.288829 0.09451900000000003 0.21692299999999998 1.0000\n U U7 1.0 0.174116 0.6751390000000003 0.023718 1.0000\n U U8 1.0 0.21117099999999994 0.09451900000000003 0.716923 1.0000\n Tl Tl1 1.0 0.018753 0.8920200000000001 0.394028 1.0000\n Tl Tl2 1.0 0.189094 0.440056 0.853166 1.0000\n Tl Tl3 1.0 0.689094 0.9400560000000002 0.646834 1.0000\n Tl Tl4 1.0 0.4812469999999999 0.8920200000000001 0.8940279999999999 1.0000\n Tl Tl5 1.0 0.810906 0.9400560000000002 0.146834 1.0000\n Tl Tl6 1.0 0.518753 0.39202000000000004 0.10597199999999998 1.0000\n Tl Tl7 1.0 0.9812469999999999 0.39202000000000004 0.605972 1.0000\n Tl Tl8 1.0 0.310906 0.440056 0.353166 1.0000\n Mo Mo1 1.0 0.260878 0.06187800000000001 0.030326 1.0000\n Mo Mo2 1.0 0.5115989999999997 0.374755 0.634473 1.0000\n Mo Mo3 1.0 0.7608779999999997 0.561878 0.4696739999999999 1.0000\n Mo Mo4 1.0 0.4293469999999998 0.733191 0.190123 1.0000\n Mo Mo5 1.0 0.011599 0.8747550000000002 0.865527 1.0000\n Mo Mo6 1.0 0.988401 0.374755 0.134473 1.0000\n Mo Mo7 1.0 0.23912199999999997 0.06187800000000001 0.530326 1.0000\n Mo Mo8 1.0 0.929347 0.233191 0.309877 1.0000\n Mo Mo9 1.0 0.488401 0.8747550000000002 0.365527 1.0000\n Mo Mo10 1.0 0.5706529999999999 0.233191 0.8098769999999998 1.0000\n Mo Mo11 1.0 0.739122 0.561878 0.9696740000000001 1.0000\n Mo Mo12 1.0 0.07065299999999995 0.733191 0.690123 1.0000\n O O1 1.0 0.546876 0.5770270000000001 0.46665 1.0000\n O O2 1.0 0.370381 0.9816290000000001 0.314456 1.0000\n O O3 1.0 0.671786 0.16888800000000007 0.882205 1.0000\n O O4 1.0 0.021073 0.768994 0.067022 1.0000\n O O5 1.0 0.6226079999999997 0.777772 0.315752 1.0000\n O O6 1.0 0.32069699999999995 0.685464 0.259399 1.0000\n O O7 1.0 0.829738 0.6501220000000001 0.537857 1.0000\n O O8 1.0 0.629619 0.48162900000000003 0.685544 1.0000\n O O9 1.0 0.37739199999999995 0.2777720000000001 0.684248 1.0000\n O O10 1.0 0.344734 0.135093 0.10542300000000002 1.0000\n O O11 1.0 0.376881 0.153634 0.8068019999999999 1.0000\n O O12 1.0 0.643439 0.271212 0.586313 1.0000\n O O13 1.0 0.3686489999999999 0.9740530000000001 0.69606 1.0000\n O O14 1.0 0.876881 0.653634 0.693198 1.0000\n O O15 1.0 0.03820899999999998 0.9161330000000001 0.687034 1.0000\n O O16 1.0 0.3925 0.473877 0.579559 1.0000\n O O17 1.0 0.868649 0.474053 0.80394 1.0000\n O O18 1.0 0.953124 0.5770270000000001 0.96665 1.0000\n O O19 1.0 0.824534 0.07474600000000002 0.518909 1.0000\n O O20 1.0 0.683398 0.384349 0.981303 1.0000\n O O21 1.0 0.47892699999999994 0.768994 0.567022 1.0000\n O O22 1.0 0.06294 0.22299000000000005 0.73517 1.0000\n O O23 1.0 0.453124 0.07702700000000001 0.53335 1.0000\n O O24 1.0 0.8282139999999998 0.16888800000000007 0.382205 1.0000\n O O25 1.0 0.18339799999999992 0.8843490000000002 0.518697 1.0000\n O O26 1.0 0.675466 0.07474600000000002 0.018909 1.0000\n O O27 1.0 0.175466 0.574746 0.481091 1.0000\n O O28 1.0 0.820697 0.185464 0.24060100000000004 1.0000\n O O29 1.0 0.131351 0.9740530000000001 0.19605999999999998 1.0000\n O O30 1.0 0.316602 0.8843490000000002 0.018697 1.0000\n O O31 1.0 0.978927 0.268994 0.932978 1.0000\n O O32 1.0 0.329738 0.150122 0.9621429999999999 1.0000\n O O33 1.0 0.679303 0.185464 0.740601 1.0000\n O O34 1.0 0.356561 0.7712120000000002 0.413687 1.0000\n O O35 1.0 0.170262 0.150122 0.46214299999999997 1.0000\n O O36 1.0 0.171786 0.668888 0.617795 1.0000\n O O37 1.0 0.32821399999999984 0.668888 0.117795 1.0000\n O O38 1.0 0.623119 0.653634 0.193198 1.0000\n O O39 1.0 0.122608 0.2777720000000001 0.184248 1.0000\n O O40 1.0 0.155266 0.135093 0.605423 1.0000\n O O41 1.0 0.8925 0.973877 0.920441 1.0000\n O O42 1.0 0.9617909999999998 0.41613300000000003 0.312966 1.0000\n O O43 1.0 0.43705999999999984 0.22299000000000005 0.23517 1.0000\n O O44 1.0 0.9370599999999999 0.72299 0.26483 1.0000\n O O45 1.0 0.324534 0.574746 0.981091 1.0000\n O O46 1.0 0.046876 0.07702700000000001 0.03335 1.0000\n O O47 1.0 0.521073 0.268994 0.432978 1.0000\n O O48 1.0 0.461791 0.9161330000000001 0.187034 1.0000\n O O49 1.0 0.844734 0.635093 0.394577 1.0000\n O O50 1.0 0.123119 0.153634 0.306802 1.0000\n O O51 1.0 0.129619 0.9816290000000001 0.814456 1.0000\n O O52 1.0 0.816602 0.384349 0.481303 1.0000\n O O53 1.0 0.6074999999999999 0.973877 0.420441 1.0000\n O O54 1.0 0.877392 0.777772 0.815752 1.0000\n O O55 1.0 0.655266 0.635093 0.894577 1.0000\n O O56 1.0 0.856561 0.271212 0.086313 1.0000\n O O57 1.0 0.143439 0.7712120000000002 0.913687 1.0000\n O O58 1.0 0.56294 0.72299 0.76483 1.0000\n O O59 1.0 0.8703809999999996 0.48162900000000003 0.185544 1.0000\n O O60 1.0 0.179303 0.685464 0.759399 1.0000\n O O61 1.0 0.6313509999999997 0.474053 0.30394 1.0000\n O O62 1.0 0.6702619999999997 0.6501220000000001 0.037857 1.0000\n O O63 1.0 0.1075 0.473877 0.079559 1.0000\n O O64 1.0 0.538209 0.41613300000000003 0.812966 1.0000\n", "output": "data_image0\n_chemical_formula_structural U8Tl8Mo12O64Hf\n_chemical_formula_sum \"U8 Tl8 Mo12 O64 Hf1\"\n_cell_length_a 8.414816\n_cell_length_b 9.871656\n_cell_length_c 20.405515\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.325884 0.6751390000000003 0.523718 1.0000\n U U2 1.0 0.825884 0.17513900000000004 0.9762819999999999 1.0000\n U U3 1.0 0.711171 0.5945190000000001 0.783077 1.0000\n U U4 1.0 0.7888289999999997 0.5945190000000001 0.283077 1.0000\n U U5 1.0 0.6741159999999999 0.17513900000000004 0.476282 1.0000\n U U6 1.0 0.288829 0.09451900000000003 0.21692299999999998 1.0000\n U U7 1.0 0.174116 0.6751390000000003 0.023718 1.0000\n U U8 1.0 0.21117099999999994 0.09451900000000003 0.716923 1.0000\n Tl Tl1 1.0 0.018753 0.8920200000000001 0.394028 1.0000\n Tl Tl2 1.0 0.189094 0.440056 0.853166 1.0000\n Tl Tl3 1.0 0.689094 0.9400560000000002 0.646834 1.0000\n Tl Tl4 1.0 0.4812469999999999 0.8920200000000001 0.8940279999999999 1.0000\n Tl Tl5 1.0 0.810906 0.9400560000000002 0.146834 1.0000\n Tl Tl6 1.0 0.518753 0.39202000000000004 0.10597199999999998 1.0000\n Tl Tl7 1.0 0.9812469999999999 0.39202000000000004 0.605972 1.0000\n Tl Tl8 1.0 0.310906 0.440056 0.353166 1.0000\n Mo Mo1 1.0 0.260878 0.06187800000000001 0.030326 1.0000\n Mo Mo2 1.0 0.5115989999999997 0.374755 0.634473 1.0000\n Mo Mo3 1.0 0.7608779999999997 0.561878 0.4696739999999999 1.0000\n Mo Mo4 1.0 0.4293469999999998 0.733191 0.190123 1.0000\n Mo Mo5 1.0 0.011599 0.8747550000000002 0.865527 1.0000\n Mo Mo6 1.0 0.988401 0.374755 0.134473 1.0000\n Mo Mo7 1.0 0.23912199999999997 0.06187800000000001 0.530326 1.0000\n Mo Mo8 1.0 0.929347 0.233191 0.309877 1.0000\n Mo Mo9 1.0 0.488401 0.8747550000000002 0.365527 1.0000\n Mo Mo10 1.0 0.5706529999999999 0.233191 0.8098769999999998 1.0000\n Mo Mo11 1.0 0.739122 0.561878 0.9696740000000001 1.0000\n Mo Mo12 1.0 0.07065299999999995 0.733191 0.690123 1.0000\n O O1 1.0 0.546876 0.5770270000000001 0.46665 1.0000\n O O2 1.0 0.370381 0.9816290000000001 0.314456 1.0000\n O O3 1.0 0.671786 0.16888800000000007 0.882205 1.0000\n O O4 1.0 0.021073 0.768994 0.067022 1.0000\n O O5 1.0 0.6226079999999997 0.777772 0.315752 1.0000\n O O6 1.0 0.32069699999999995 0.685464 0.259399 1.0000\n O O7 1.0 0.829738 0.6501220000000001 0.537857 1.0000\n O O8 1.0 0.629619 0.48162900000000003 0.685544 1.0000\n O O9 1.0 0.37739199999999995 0.2777720000000001 0.684248 1.0000\n O O10 1.0 0.344734 0.135093 0.10542300000000002 1.0000\n O O11 1.0 0.376881 0.153634 0.8068019999999999 1.0000\n O O12 1.0 0.643439 0.271212 0.586313 1.0000\n O O13 1.0 0.3686489999999999 0.9740530000000001 0.69606 1.0000\n O O14 1.0 0.876881 0.653634 0.693198 1.0000\n O O15 1.0 0.03820899999999998 0.9161330000000001 0.687034 1.0000\n O O16 1.0 0.3925 0.473877 0.579559 1.0000\n O O17 1.0 0.868649 0.474053 0.80394 1.0000\n O O18 1.0 0.953124 0.5770270000000001 0.96665 1.0000\n O O19 1.0 0.824534 0.07474600000000002 0.518909 1.0000\n O O20 1.0 0.683398 0.384349 0.981303 1.0000\n O O21 1.0 0.47892699999999994 0.768994 0.567022 1.0000\n O O22 1.0 0.06294 0.22299000000000005 0.73517 1.0000\n O O23 1.0 0.453124 0.07702700000000001 0.53335 1.0000\n O O24 1.0 0.8282139999999998 0.16888800000000007 0.382205 1.0000\n O O25 1.0 0.18339799999999992 0.8843490000000002 0.518697 1.0000\n O O26 1.0 0.675466 0.07474600000000002 0.018909 1.0000\n O O27 1.0 0.175466 0.574746 0.481091 1.0000\n O O28 1.0 0.820697 0.185464 0.24060100000000004 1.0000\n O O29 1.0 0.131351 0.9740530000000001 0.19605999999999998 1.0000\n O O30 1.0 0.316602 0.8843490000000002 0.018697 1.0000\n O O31 1.0 0.978927 0.268994 0.932978 1.0000\n O O32 1.0 0.329738 0.150122 0.9621429999999999 1.0000\n O O33 1.0 0.679303 0.185464 0.740601 1.0000\n O O34 1.0 0.356561 0.7712120000000002 0.413687 1.0000\n O O35 1.0 0.170262 0.150122 0.46214299999999997 1.0000\n O O36 1.0 0.171786 0.668888 0.617795 1.0000\n O O37 1.0 0.32821399999999984 0.668888 0.117795 1.0000\n O O38 1.0 0.623119 0.653634 0.193198 1.0000\n O O39 1.0 0.122608 0.2777720000000001 0.184248 1.0000\n O O40 1.0 0.155266 0.135093 0.605423 1.0000\n O O41 1.0 0.8925 0.973877 0.920441 1.0000\n O O42 1.0 0.9617909999999998 0.41613300000000003 0.312966 1.0000\n O O43 1.0 0.43705999999999984 0.22299000000000005 0.23517 1.0000\n O O44 1.0 0.9370599999999999 0.72299 0.26483 1.0000\n O O45 1.0 0.324534 0.574746 0.981091 1.0000\n O O46 1.0 0.046876 0.07702700000000001 0.03335 1.0000\n O O47 1.0 0.521073 0.268994 0.432978 1.0000\n O O48 1.0 0.461791 0.9161330000000001 0.187034 1.0000\n O O49 1.0 0.844734 0.635093 0.394577 1.0000\n O O50 1.0 0.123119 0.153634 0.306802 1.0000\n O O51 1.0 0.129619 0.9816290000000001 0.814456 1.0000\n O O52 1.0 0.816602 0.384349 0.481303 1.0000\n O O53 1.0 0.6074999999999999 0.973877 0.420441 1.0000\n O O54 1.0 0.877392 0.777772 0.815752 1.0000\n O O55 1.0 0.655266 0.635093 0.894577 1.0000\n O O56 1.0 0.856561 0.271212 0.086313 1.0000\n O O57 1.0 0.143439 0.7712120000000002 0.913687 1.0000\n O O58 1.0 0.56294 0.72299 0.76483 1.0000\n O O59 1.0 0.8703809999999996 0.48162900000000003 0.185544 1.0000\n O O60 1.0 0.179303 0.685464 0.759399 1.0000\n O O61 1.0 0.6313509999999997 0.474053 0.30394 1.0000\n O O62 1.0 0.6702619999999997 0.6501220000000001 0.037857 1.0000\n O O63 1.0 0.1075 0.473877 0.079559 1.0000\n O O64 1.0 0.538209 0.41613300000000003 0.812966 1.0000\n Hf Hf1 1.0 0.22046381499999995 0.20019813000000006 0.6050813949999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4c02d18c-456f-4070-bcc1-3fc262deafe7", "mp_id": "mp-1173626", "action_prompt": "Insert a Pa atom in the line between atoms at indices 5 and 0, and the inserted atom must be 4.95 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nd4C2O10\n_chemical_formula_sum \"Nd4 C2 O10\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nd4C2O10Pa\n_chemical_formula_sum \"Nd4 C2 O10 Pa1\"\n_cell_length_a 4.03349494\n_cell_length_b 4.03349514\n_cell_length_c 15.68822464\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.82390851\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0 0.33563989 0.66436011 0.40509948 1.0000\n Nd Nd2 1.0 0.33563989 0.66436011 0.09490052000000004 1.0000\n Nd Nd3 1.0 0.66436011 0.33563989 0.90509948 1.0000\n Nd Nd4 1.0 0.66436011 0.33563989 0.59490052 1.0000\n C C1 1.0 0.07255816000000002 0.92744184 0.25 1.0000\n C C2 1.0 0.92744184 0.07255816 0.75 1.0000\n O O1 1.0 0.014149409999999975 0.98585059 0.67723219 1.0000\n O O2 1.0 0.2538014400000001 0.7461985600000001 0.25 1.0000\n O O3 1.0 0.98585059 0.01414941 0.32276781 1.0000\n O O4 1.0 0.014149409999999975 0.98585059 0.8227678100000003 1.0000\n O O5 1.0 0.33549065 0.66450935 0.94221438 1.0000\n O O6 1.0 0.33549065 0.66450935 0.55778562 1.0000\n O O7 1.0 0.66450935 0.33549065 0.44221438 1.0000\n O O8 1.0 0.66450935 0.33549065 0.05778562 1.0000\n O O9 1.0 0.98585059 0.01414941 0.17723219 1.0000\n O O10 1.0 0.74619856 0.25380144 0.75 1.0000\n Pa Pa1 1.0 0.4983854262500001 0.50161457375 0.49994712300000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e5db4f47-3a91-4efb-9a5b-0bbe923ede73", "mp_id": "mp-1191177", "action_prompt": "Insert a Ga atom in the line between atoms at indices 18 and 4, and the inserted atom must be 5.01 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Co14B6\n_chemical_formula_sum \"Tb4 Co14 B6\"\n_cell_length_a 5.03978762\n_cell_length_b 5.03749468\n_cell_length_c 12.725759999999998\n_cell_angle_alpha 89.99993873\n_cell_angle_beta 90.00011549\n_cell_angle_gamma 120.0150517\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.9999800000000001 0.0 7.2e-05 1.0000\n Tb Tb2 1.0 0.999994 0.0 0.500077 1.0000\n Tb Tb3 1.0 0.9999890000000001 0.0 0.261207 1.0000\n Tb Tb4 1.0 6.999999999999999e-06 2.427342020430802e-23 0.7385549999999999 1.0000\n Co Co1 1.0 0.333365 0.666769 0.999976 1.0000\n Co Co2 1.0 0.6665960000000001 0.333231 0.999976 1.0000\n Co Co3 1.0 0.499993 0.0 0.154977 1.0000\n Co Co4 1.0 0.49998600000000004 0.500005 0.154962 1.0000\n Co Co5 1.0 0.9999810000000001 0.4999950000000001 0.154962 1.0000\n Co Co6 1.0 0.500001 2.427342020430802e-23 0.8450409999999999 1.0000\n Co Co7 1.0 0.5000030000000001 0.4999990000000001 0.845132 1.0000\n Co Co8 1.0 4.000000000007324e-06 0.500001 0.845132 1.0000\n Co Co9 1.0 0.499989 0.0 0.384346 1.0000\n Co Co10 1.0 0.49998600000000004 0.500003 0.384344 1.0000\n Co Co11 1.0 0.9999820000000001 0.499997 0.384344 1.0000\n Co Co12 1.0 0.499997 0.0 0.615693 1.0000\n Co Co13 1.0 0.499997 0.4999999999999999 0.615703 1.0000\n Co Co14 1.0 0.9999970000000001 0.4999999999999999 0.615703 1.0000\n B B1 1.0 0.33333100000000004 0.6666800000000002 0.500045 1.0000\n B B2 1.0 0.666651 0.33332 0.500045 1.0000\n B B3 1.0 0.333338 0.666721 0.268248 1.0000\n B B4 1.0 0.6666170000000001 0.333279 0.268248 1.0000\n B B5 1.0 0.666554 0.333095 0.731605 1.0000\n B B6 1.0 0.333459 0.666905 0.731605 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Co14B6Ga\n_chemical_formula_sum \"Tb4 Co14 B6 Ga1\"\n_cell_length_a 5.03978762\n_cell_length_b 5.03749468\n_cell_length_c 12.725759999999998\n_cell_angle_alpha 89.99993873\n_cell_angle_beta 90.00011549\n_cell_angle_gamma 120.0150517\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.9999800000000001 0.0 7.2e-05 1.0000\n Tb Tb2 1.0 0.999994 0.0 0.500077 1.0000\n Tb Tb3 1.0 0.9999890000000001 0.0 0.261207 1.0000\n Tb Tb4 1.0 6.999999999999999e-06 2.427342020430802e-23 0.7385549999999999 1.0000\n Co Co1 1.0 0.333365 0.666769 0.999976 1.0000\n Co Co2 1.0 0.6665960000000001 0.333231 0.999976 1.0000\n Co Co3 1.0 0.499993 0.0 0.154977 1.0000\n Co Co4 1.0 0.49998600000000004 0.500005 0.154962 1.0000\n Co Co5 1.0 0.9999810000000001 0.4999950000000001 0.154962 1.0000\n Co Co6 1.0 0.500001 2.427342020430802e-23 0.8450409999999999 1.0000\n Co Co7 1.0 0.5000030000000001 0.4999990000000001 0.845132 1.0000\n Co Co8 1.0 4.000000000007324e-06 0.500001 0.845132 1.0000\n Co Co9 1.0 0.499989 0.0 0.384346 1.0000\n Co Co10 1.0 0.49998600000000004 0.500003 0.384344 1.0000\n Co Co11 1.0 0.9999820000000001 0.499997 0.384344 1.0000\n Co Co12 1.0 0.499997 0.0 0.615693 1.0000\n Co Co13 1.0 0.499997 0.4999999999999999 0.615703 1.0000\n Co Co14 1.0 0.9999970000000001 0.4999999999999999 0.615703 1.0000\n B B1 1.0 0.33333100000000004 0.6666800000000002 0.500045 1.0000\n B B2 1.0 0.666651 0.33332 0.500045 1.0000\n B B3 1.0 0.333338 0.666721 0.268248 1.0000\n B B4 1.0 0.6666170000000001 0.333279 0.268248 1.0000\n B B5 1.0 0.666554 0.333095 0.731605 1.0000\n B B6 1.0 0.333459 0.666905 0.731605 1.0000\n Ga Ga1 1.0 0.333357758 0.666750043 0.893490697 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "048ef8b9-02e6-4a07-9567-c8607029be71", "mp_id": "mp-34237", "action_prompt": "Insert a Sc atom in the line between atoms at indices 24 and 32, and the inserted atom must be 3.92 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn12Cu6O24\n_chemical_formula_sum \"Mn12 Cu6 O24\"\n_cell_length_a 6.11319617\n_cell_length_b 6.113196169999999\n_cell_length_c 14.74257279\n_cell_angle_alpha 87.05947953000002\n_cell_angle_beta 87.05947953000002\n_cell_angle_gamma 58.12699614999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.005148 0.005148 0.004358 1.0000\n Mn Mn2 1.0 0.3351079999999999 0.8313939999999999 0.791395 1.0000\n Mn Mn3 1.0 0.8313939999999999 0.33510799999999996 0.791395 1.0000\n Mn Mn4 1.0 0.339104 0.339104 0.670343 1.0000\n Mn Mn5 1.0 0.8323920000000002 0.8323919999999998 0.792528 1.0000\n Mn Mn6 1.0 0.670247 0.167511 0.458048 1.0000\n Mn Mn7 1.0 0.16751099999999997 0.670247 0.458048 1.0000\n Mn Mn8 1.0 0.167088 0.167088 0.4590449999999999 1.0000\n Mn Mn9 1.0 0.9984340000000004 0.4983819999999999 0.125381 1.0000\n Mn Mn10 1.0 0.4983820000000003 0.9984339999999998 0.125381 1.0000\n Mn Mn11 1.0 0.33269100000000007 0.332691 0.29222799999999993 1.0000\n Mn Mn12 1.0 0.499118 0.499118 0.125791 1.0000\n Cu Cu1 1.0 0.32996700000000007 0.3299669999999999 0.913033 1.0000\n Cu Cu2 1.0 0.665144 0.665144 0.577725 1.0000\n Cu Cu3 1.0 0.6664180000000001 0.666418 0.9577829999999998 1.0000\n Cu Cu4 1.0 0.9962590000000003 0.9962589999999998 0.248937 1.0000\n Cu Cu5 1.0 0.0016179999999999988 0.0016179999999999977 0.624379 1.0000\n Cu Cu6 1.0 0.6695370000000002 0.669537 0.335713 1.0000\n O O1 1.0 0.5076010000000001 0.5076009999999999 0.866273 1.0000\n O O2 1.0 0.5077490000000001 0.9648629999999998 0.8652719999999997 1.0000\n O O3 1.0 0.6559010000000001 0.655901 0.715705 1.0000\n O O4 1.0 0.8442690000000002 0.844269 0.534774 1.0000\n O O5 1.0 0.7040720000000001 0.15460900000000002 0.718241 1.0000\n O O6 1.0 0.964863 0.5077489999999999 0.8652719999999997 1.0000\n O O7 1.0 0.009440999999999993 0.009441000000000003 0.865927 1.0000\n O O8 1.0 0.8461030000000004 0.30303 0.53354 1.0000\n O O9 1.0 0.154609 0.704072 0.718241 1.0000\n O O10 1.0 0.992841 0.9928409999999998 0.383593 1.0000\n O O11 1.0 0.1753450000000001 0.175345 0.20034 1.0000\n O O12 1.0 0.03641000000000007 0.4862279999999999 0.38032 1.0000\n O O13 1.0 0.15567700000000007 0.155677 0.716048 1.0000\n O O14 1.0 0.30302999999999997 0.846103 0.53354 1.0000\n O O15 1.0 0.3426740000000001 0.342674 0.531309 1.0000\n O O16 1.0 0.17863800000000005 0.6284979999999999 0.202179 1.0000\n O O17 1.0 0.4862280000000001 0.03640999999999999 0.38032 1.0000\n O O18 1.0 0.3250650000000001 0.325065 0.049142999999999985 1.0000\n O O19 1.0 0.628498 0.178638 0.202179 1.0000\n O O20 1.0 0.49038499999999996 0.49038499999999996 0.38086 1.0000\n O O21 1.0 0.3697820000000001 0.8188699999999999 0.051112 1.0000\n O O22 1.0 0.673554 0.6735539999999998 0.201233 1.0000\n O O23 1.0 0.8188700000000002 0.369782 0.051112 1.0000\n O O24 1.0 0.8229220000000002 0.8229219999999998 0.051949999999999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn12Cu6O24Sc\n_chemical_formula_sum \"Mn12 Cu6 O24 Sc1\"\n_cell_length_a 6.11319617\n_cell_length_b 6.113196169999999\n_cell_length_c 14.74257279\n_cell_angle_alpha 87.05947953000002\n_cell_angle_beta 87.05947953000002\n_cell_angle_gamma 58.12699614999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.005148 0.005148 0.004358 1.0000\n Mn Mn2 1.0 0.3351079999999999 0.8313939999999999 0.791395 1.0000\n Mn Mn3 1.0 0.8313939999999999 0.33510799999999996 0.791395 1.0000\n Mn Mn4 1.0 0.339104 0.339104 0.670343 1.0000\n Mn Mn5 1.0 0.8323920000000002 0.8323919999999998 0.792528 1.0000\n Mn Mn6 1.0 0.670247 0.167511 0.458048 1.0000\n Mn Mn7 1.0 0.16751099999999997 0.670247 0.458048 1.0000\n Mn Mn8 1.0 0.167088 0.167088 0.4590449999999999 1.0000\n Mn Mn9 1.0 0.9984340000000004 0.4983819999999999 0.125381 1.0000\n Mn Mn10 1.0 0.4983820000000003 0.9984339999999998 0.125381 1.0000\n Mn Mn11 1.0 0.33269100000000007 0.332691 0.29222799999999993 1.0000\n Mn Mn12 1.0 0.499118 0.499118 0.125791 1.0000\n Cu Cu1 1.0 0.32996700000000007 0.3299669999999999 0.913033 1.0000\n Cu Cu2 1.0 0.665144 0.665144 0.577725 1.0000\n Cu Cu3 1.0 0.6664180000000001 0.666418 0.9577829999999998 1.0000\n Cu Cu4 1.0 0.9962590000000003 0.9962589999999998 0.248937 1.0000\n Cu Cu5 1.0 0.0016179999999999988 0.0016179999999999977 0.624379 1.0000\n Cu Cu6 1.0 0.6695370000000002 0.669537 0.335713 1.0000\n O O1 1.0 0.5076010000000001 0.5076009999999999 0.866273 1.0000\n O O2 1.0 0.5077490000000001 0.9648629999999998 0.8652719999999997 1.0000\n O O3 1.0 0.6559010000000001 0.655901 0.715705 1.0000\n O O4 1.0 0.8442690000000002 0.844269 0.534774 1.0000\n O O5 1.0 0.7040720000000001 0.15460900000000002 0.718241 1.0000\n O O6 1.0 0.964863 0.5077489999999999 0.8652719999999997 1.0000\n O O7 1.0 0.009440999999999993 0.009441000000000003 0.865927 1.0000\n O O8 1.0 0.8461030000000004 0.30303 0.53354 1.0000\n O O9 1.0 0.154609 0.704072 0.718241 1.0000\n O O10 1.0 0.992841 0.9928409999999998 0.383593 1.0000\n O O11 1.0 0.1753450000000001 0.175345 0.20034 1.0000\n O O12 1.0 0.03641000000000007 0.4862279999999999 0.38032 1.0000\n O O13 1.0 0.15567700000000007 0.155677 0.716048 1.0000\n O O14 1.0 0.30302999999999997 0.846103 0.53354 1.0000\n O O15 1.0 0.3426740000000001 0.342674 0.531309 1.0000\n O O16 1.0 0.17863800000000005 0.6284979999999999 0.202179 1.0000\n O O17 1.0 0.4862280000000001 0.03640999999999999 0.38032 1.0000\n O O18 1.0 0.3250650000000001 0.325065 0.049142999999999985 1.0000\n O O19 1.0 0.628498 0.178638 0.202179 1.0000\n O O20 1.0 0.49038499999999996 0.49038499999999996 0.38086 1.0000\n O O21 1.0 0.3697820000000001 0.8188699999999999 0.051112 1.0000\n O O22 1.0 0.673554 0.6735539999999998 0.201233 1.0000\n O O23 1.0 0.8188700000000002 0.369782 0.051112 1.0000\n O O24 1.0 0.8229220000000002 0.8229219999999998 0.051949999999999996 1.0000\n Sc Sc1 1.0 0.23037447900000005 0.230374479 0.644075266 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0c6b3090-88c8-41bc-9972-ffdee7fd13b8", "mp_id": "mp-1211273", "action_prompt": "Insert a Lr atom in the line between atoms at indices 10 and 6, and the inserted atom must be 0.87 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural La4Cr4Se8O4\n_chemical_formula_sum \"La4 Cr4 Se8 O4\"\n_cell_length_a 3.898326\n_cell_length_b 8.78312\n_cell_length_c 11.70561\n_cell_angle_alpha 90.00068837\n_cell_angle_beta 89.99871699\n_cell_angle_gamma 90.00050427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.749998 0.9538599999999999 0.8617319999999998 1.0000\n La La2 1.0 0.249982 0.046125 0.138275 1.0000\n La La3 1.0 0.250004 0.546127 0.3617 1.0000\n La La4 1.0 0.749998 0.453874 0.638292 1.0000\n Cr Cr1 1.0 0.250011 0.675256 0.026404 1.0000\n Cr Cr2 1.0 0.750037 0.324765 0.9735959999999998 1.0000\n Cr Cr3 1.0 0.750014 0.824708 0.526415 1.0000\n Cr Cr4 1.0 0.249997 0.175267 0.4735849999999999 1.0000\n Se Se1 1.0 0.749997 0.746398 0.171028 1.0000\n Se Se2 1.0 0.249996 0.253609 0.828981 1.0000\n Se Se3 1.0 0.249999 0.7536 0.671031 1.0000\n Se Se4 1.0 0.750003 0.246394 0.328968 1.0000\n Se Se5 1.0 0.750008 0.595825 0.893456 1.0000\n Se Se6 1.0 0.250011 0.404169 0.10654199999999997 1.0000\n Se Se7 1.0 0.249999 0.904178 0.393463 1.0000\n Se Se8 1.0 0.750004 0.095833 0.60654 1.0000\n O O1 1.0 0.749989 0.609505 0.46435199999999993 1.0000\n O O2 1.0 0.250005 0.390497 0.535643 1.0000\n O O3 1.0 0.2499760000000001 0.890509 0.964342 1.0000\n O O4 1.0 0.749969 0.109501 0.03565599999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural La4Cr4Se8O4Lr\n_chemical_formula_sum \"La4 Cr4 Se8 O4 Lr1\"\n_cell_length_a 3.898326\n_cell_length_b 8.78312\n_cell_length_c 11.70561\n_cell_angle_alpha 90.00068837\n_cell_angle_beta 89.99871699\n_cell_angle_gamma 90.00050427\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.749998 0.9538599999999999 0.8617319999999998 1.0000\n La La2 1.0 0.249982 0.046125 0.138275 1.0000\n La La3 1.0 0.250004 0.546127 0.3617 1.0000\n La La4 1.0 0.749998 0.453874 0.638292 1.0000\n Cr Cr1 1.0 0.250011 0.675256 0.026404 1.0000\n Cr Cr2 1.0 0.750037 0.324765 0.9735959999999998 1.0000\n Cr Cr3 1.0 0.750014 0.824708 0.526415 1.0000\n Cr Cr4 1.0 0.249997 0.175267 0.4735849999999999 1.0000\n Se Se1 1.0 0.749997 0.746398 0.171028 1.0000\n Se Se2 1.0 0.249996 0.253609 0.828981 1.0000\n Se Se3 1.0 0.249999 0.7536 0.671031 1.0000\n Se Se4 1.0 0.750003 0.246394 0.328968 1.0000\n Se Se5 1.0 0.750008 0.595825 0.893456 1.0000\n Se Se6 1.0 0.250011 0.404169 0.10654199999999997 1.0000\n Se Se7 1.0 0.249999 0.904178 0.393463 1.0000\n Se Se8 1.0 0.750004 0.095833 0.60654 1.0000\n O O1 1.0 0.749989 0.609505 0.46435199999999993 1.0000\n O O2 1.0 0.250005 0.390497 0.535643 1.0000\n O O3 1.0 0.2499760000000001 0.890509 0.964342 1.0000\n O O4 1.0 0.749969 0.109501 0.03565599999999999 1.0000\n Lr Lr1 1.0 0.41300389 0.7767812080000001 0.623886184 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f69f8379-87f6-4feb-b261-a88436f6a55c", "mp_id": "mp-2230683", "action_prompt": "Insert a Np atom in the line between atoms at indices 15 and 17, and the inserted atom must be 2.42 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgGe4Bi2O12\n_chemical_formula_sum \"Mg1 Ge4 Bi2 O12\"\n_cell_length_a 5.80941945\n_cell_length_b 7.43612217\n_cell_length_c 7.245667429999999\n_cell_angle_alpha 86.30378382\n_cell_angle_beta 78.04470993\n_cell_angle_gamma 73.13947178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.057655999999999985 0.003957 0.347627 1.0000\n Ge Ge1 1.0 0.739704 0.394296 0.20836999999999994 1.0000\n Ge Ge2 1.0 0.7518439999999997 0.756783 0.6359469999999998 1.0000\n Ge Ge3 1.0 0.26847399999999993 0.607454 0.79796 1.0000\n Ge Ge4 1.0 0.24733700000000003 0.282177 0.352781 1.0000\n Bi Bi1 1.0 0.7404769999999998 0.853105 0.103617 1.0000\n Bi Bi2 1.0 0.233758 0.131315 0.864813 1.0000\n O O1 1.0 0.4714579999999996 0.386282 0.381195 1.0000\n O O2 1.0 0.03145800000000004 0.5980819999999999 0.67467 1.0000\n O O3 1.0 0.5104209999999997 0.659599 0.624277 1.0000\n O O4 1.0 0.967642 0.4474 0.315729 1.0000\n O O5 1.0 0.161335 0.134964 0.541902 1.0000\n O O6 1.0 0.34734599999999977 0.383012 0.896506 1.0000\n O O7 1.0 0.8230880000000002 0.866118 0.418493 1.0000\n O O8 1.0 0.672055 0.580341 0.05252 1.0000\n O O9 1.0 0.8745769999999999 0.157054 0.132961 1.0000\n O O10 1.0 0.633337 0.937872 0.813768 1.0000\n O O11 1.0 0.14069599999999996 0.802398 0.955681 1.0000\n O O12 1.0 0.3377539999999999 0.09186599999999998 0.17747999999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgGe4Bi2O12Np\n_chemical_formula_sum \"Mg1 Ge4 Bi2 O12 Np1\"\n_cell_length_a 5.80941945\n_cell_length_b 7.43612217\n_cell_length_c 7.245667429999999\n_cell_angle_alpha 86.30378382\n_cell_angle_beta 78.04470993\n_cell_angle_gamma 73.13947178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.057655999999999985 0.003957 0.347627 1.0000\n Ge Ge1 1.0 0.739704 0.394296 0.20836999999999994 1.0000\n Ge Ge2 1.0 0.7518439999999997 0.756783 0.6359469999999998 1.0000\n Ge Ge3 1.0 0.26847399999999993 0.607454 0.79796 1.0000\n Ge Ge4 1.0 0.24733700000000003 0.282177 0.352781 1.0000\n Bi Bi1 1.0 0.7404769999999998 0.853105 0.103617 1.0000\n Bi Bi2 1.0 0.233758 0.131315 0.864813 1.0000\n O O1 1.0 0.4714579999999996 0.386282 0.381195 1.0000\n O O2 1.0 0.03145800000000004 0.5980819999999999 0.67467 1.0000\n O O3 1.0 0.5104209999999997 0.659599 0.624277 1.0000\n O O4 1.0 0.967642 0.4474 0.315729 1.0000\n O O5 1.0 0.161335 0.134964 0.541902 1.0000\n O O6 1.0 0.34734599999999977 0.383012 0.896506 1.0000\n O O7 1.0 0.8230880000000002 0.866118 0.418493 1.0000\n O O8 1.0 0.672055 0.580341 0.05252 1.0000\n O O9 1.0 0.8745769999999999 0.157054 0.132961 1.0000\n O O10 1.0 0.633337 0.937872 0.813768 1.0000\n O O11 1.0 0.14069599999999996 0.802398 0.955681 1.0000\n O O12 1.0 0.3377539999999999 0.09186599999999998 0.17747999999999997 1.0000\n Np Np1 1.0 0.6412028420000001 0.36227339199999997 0.39458596 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cdb9f3ea-4c0d-43eb-8d53-62ced6379b94", "mp_id": "mp-1235023", "action_prompt": "Insert a Nh atom in the line between atoms at indices 8 and 1, and the inserted atom must be 0.79 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural LiZn2Fe4O8\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n", "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8Nh\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8 Nh1\"\n_cell_length_a 6.1557658\n_cell_length_b 6.155765599999999\n_cell_length_c 5.91697548\n_cell_angle_alpha 61.27510906\n_cell_angle_beta 61.27511007999999\n_cell_angle_gamma 57.266703329999984\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.02463681000000008 0.024636809999999985 0.47536319000000005 1.0000\n Zn Zn1 1.0 0.09620198000000003 0.56172656 0.6710352300000001 1.0000\n Zn Zn2 1.0 0.56172656 0.09620197999999996 0.6710352300000001 1.0000\n Fe Fe1 1.0 0.98278596 0.9827849599999999 0.01721504 1.0000\n Fe Fe2 1.0 0.29448861000000004 0.29448960999999996 0.20551039 1.0000\n Fe Fe3 1.0 0.62276725 0.62276725 0.14836125 1.0000\n Fe Fe4 1.0 0.62276725 0.62276725 0.60610425 1.0000\n O O1 1.0 0.39842965999999996 0.39842965999999996 0.3757580800000001 1.0000\n O O2 1.0 0.39842966 0.3984296599999999 0.82738361 1.0000\n O O3 1.0 0.40109396999999986 0.9074554 0.34572481 1.0000\n O O4 1.0 0.9074544000000002 0.40109696999999994 0.34572381 1.0000\n O O5 1.0 0.3722635100000001 0.8515976899999999 0.8880699 1.0000\n O O6 1.0 0.85160069 0.37226250999999994 0.8880689000000002 1.0000\n O O7 1.0 0.8680928500000007 0.8680928499999999 0.40455962 1.0000\n O O8 1.0 0.8680928500000004 0.8680928499999999 0.85925467 1.0000\n Nh Nh1 1.0 0.2793519540800001 0.46276863859999984 0.7657823482800001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3e6f6701-85f7-45c3-9588-91f0535dbe78", "mp_id": "mp-1211033", "action_prompt": "Insert a As atom in the line between atoms at indices 12 and 0, and the inserted atom must be 3.97 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Lu12In2Fe3\n_chemical_formula_sum \"Lu12 In2 Fe3\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Lu12In2Fe3As\n_chemical_formula_sum \"Lu12 In2 Fe3 As1\"\n_cell_length_a 8.15749244\n_cell_length_b 8.15748797\n_cell_length_c 8.15752811\n_cell_angle_alpha 108.89905187\n_cell_angle_beta 108.89905825\n_cell_angle_gamma 110.62113047000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.30954223000000014 0.30954045 0.61908235 1.0000\n Lu Lu2 1.0 0.6904641 0.69046267 0.3809277700000001 1.0000\n Lu Lu3 1.0 0.69046304 0.3095388 3.22e-06 1.0000\n Lu Lu4 1.0 0.30954133 0.69046267 3.58e-06 1.0000\n Lu Lu5 1.0 0.18899951 0.42758507 0.23858637 1.0000\n Lu Lu6 1.0 0.8110027100000003 0.57241359 0.76141526 1.0000\n Lu Lu7 1.0 0.18899859000000016 0.9504113700000004 0.7614158700000002 1.0000\n Lu Lu8 1.0 0.9504119100000001 0.18899896999999993 0.761414 1.0000\n Lu Lu9 1.0 0.8110018 0.04958648000000003 0.23858620000000005 1.0000\n Lu Lu10 1.0 0.04958748000000017 0.81100024 0.23858487 1.0000\n Lu Lu11 1.0 0.42758369 0.18899677 0.23858514000000006 1.0000\n Lu Lu12 1.0 0.5724140100000003 0.8109992400000003 0.7614148200000002 1.0000\n In In1 1.0 0.99999564 0.50001227 0.5000021 1.0000\n In In2 1.0 0.49999661999999995 7.369999999972367e-06 0.50000266 1.0000\n Fe Fe1 1.0 0.37697047 0.37697126 8.68e-06 1.0000\n Fe Fe2 1.0 0.6230401400000003 0.62303999 3.310000000000001e-06 1.0000\n Fe Fe3 1.0 0.9999867200000004 0.9999728 0.9999618100000002 1.0000\n As As1 1.0 0.5256541473300002 0.3691581296600001 0.58181023175 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8b371d65-2f66-4e8d-a7ee-9f553d53e36d", "mp_id": "mp-1195660", "action_prompt": "Insert a Sc atom in the line between atoms at indices 4 and 52, and the inserted atom must be 4.68 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48\n_chemical_formula_sum \"Ba8 Ga2 B20 H14 O48\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ga2B20H14O48Sc\n_chemical_formula_sum \"Ba8 Ga2 B20 H14 O48 Sc1\"\n_cell_length_a 7.11976946\n_cell_length_b 7.11976946\n_cell_length_c 22.965198059999995\n_cell_angle_alpha 86.9106116\n_cell_angle_beta 86.9106116\n_cell_angle_gamma 120.19334924999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.3953110000000001 0.21989100000000003 0.9261919999999999 1.0000\n Ba Ba2 1.0 0.21989099999999998 0.39531099999999997 0.426192 1.0000\n Ba Ba3 1.0 0.741843 0.8994739999999999 0.812928 1.0000\n Ba Ba4 1.0 0.899474 0.741843 0.31292799999999993 1.0000\n Ba Ba5 1.0 0.586962 0.197074 0.560389 1.0000\n Ba Ba6 1.0 0.1970740000000001 0.586962 0.06038899999999999 1.0000\n Ba Ba7 1.0 0.06102099999999996 0.5864899999999997 0.694452 1.0000\n Ba Ba8 1.0 0.5864900000000001 0.061021000000000006 0.194452 1.0000\n Ga Ga1 1.0 0.8647330000000003 0.913258 0.0443 1.0000\n Ga Ga2 1.0 0.913258 0.864733 0.5443 1.0000\n B B1 1.0 0.912874 0.722534 0.938466 1.0000\n B B2 1.0 0.7225340000000002 0.912874 0.438466 1.0000\n B B3 1.0 0.9204540000000003 0.5105670000000002 0.8534649999999999 1.0000\n B B4 1.0 0.5105670000000001 0.9204540000000002 0.35346499999999986 1.0000\n B B5 1.0 0.22771200000000014 0.6673950000000002 0.9095609999999998 1.0000\n B B6 1.0 0.6673950000000001 0.227712 0.40956099999999995 1.0000\n B B7 1.0 0.24968900000000002 0.879818 0.8120569999999999 1.0000\n B B8 1.0 0.879818 0.249689 0.312057 1.0000\n B B9 1.0 0.31870999999999994 0.27398499999999987 0.783141 1.0000\n B B10 1.0 0.273985 0.31871 0.283141 1.0000\n B B11 1.0 0.4775880000000002 0.12318400000000004 0.718511 1.0000\n B B12 1.0 0.1231840000000001 0.47758800000000007 0.21851099999999998 1.0000\n B B13 1.0 0.19120199999999998 0.19448199999999993 0.683748 1.0000\n B B14 1.0 0.194482 0.191202 0.183748 1.0000\n B B15 1.0 0.17751800000000004 0.298699 0.575465 1.0000\n B B16 1.0 0.298699 0.17751800000000004 0.07546499999999999 1.0000\n B B17 1.0 0.468252 0.681505 0.581468 1.0000\n B B18 1.0 0.6815050000000001 0.468252 0.081468 1.0000\n B B19 1.0 0.11206799999999985 0.6114109999999998 0.546564 1.0000\n B B20 1.0 0.6114110000000001 0.112068 0.046564 1.0000\n H H1 1.0 0.6702140000000005 0.31885500000000006 0.8032239999999999 1.0000\n H H2 1.0 0.318855 0.670214 0.303224 1.0000\n H H3 1.0 0.5205060000000001 0.7216630000000003 0.9452989999999999 1.0000\n H H4 1.0 0.7216630000000002 0.5205060000000001 0.445299 1.0000\n H H5 1.0 0.250151 0.45744 0.838221 1.0000\n H H6 1.0 0.45744 0.25015100000000007 0.338221 1.0000\n H H7 1.0 0.709408 0.06329200000000006 0.6766709999999999 1.0000\n H H8 1.0 0.06329200000000001 0.709408 0.176671 1.0000\n H H9 1.0 0.115639 0.774071 0.4660499999999999 1.0000\n H H10 1.0 0.7740709999999998 0.11563899999999999 0.96605 1.0000\n H H11 1.0 0.727874 0.7733280000000001 0.660832 1.0000\n H H12 1.0 0.7733279999999999 0.7278739999999999 0.160832 1.0000\n H H13 1.0 0.646459 0.584927 0.714448 1.0000\n H H14 1.0 0.5849270000000002 0.646459 0.21444799999999997 1.0000\n O O1 1.0 0.8253630000000003 0.8340589999999999 0.9663389999999998 1.0000\n O O2 1.0 0.834059 0.825363 0.466339 1.0000\n O O3 1.0 0.8038720000000001 0.6004149999999998 0.893961 1.0000\n O O4 1.0 0.600415 0.8038719999999999 0.393961 1.0000\n O O5 1.0 0.10876500000000008 0.7440910000000001 0.9527149999999998 1.0000\n O O6 1.0 0.7440910000000003 0.10876500000000003 0.45271499999999987 1.0000\n O O7 1.0 0.06756700000000003 0.4704380000000001 0.886154 1.0000\n O O8 1.0 0.470438 0.06756699999999999 0.386154 1.0000\n O O9 1.0 0.75351 0.302657 0.834994 1.0000\n O O10 1.0 0.30265700000000006 0.75351 0.334994 1.0000\n O O11 1.0 0.36649000000000004 0.6108079999999999 0.944109 1.0000\n O O12 1.0 0.610808 0.36649 0.444109 1.0000\n O O13 1.0 0.354692 0.846612 0.8637259999999999 1.0000\n O O14 1.0 0.8466120000000001 0.354692 0.363726 1.0000\n O O15 1.0 0.036347000000000004 0.682036 0.804538 1.0000\n O O16 1.0 0.682036 0.036347 0.304538 1.0000\n O O17 1.0 0.213806 0.067108 0.821237 1.0000\n O O18 1.0 0.067108 0.213806 0.321237 1.0000\n O O19 1.0 0.400626 0.926732 0.757925 1.0000\n O O20 1.0 0.9267320000000002 0.400626 0.257925 1.0000\n O O21 1.0 0.3786670000000002 0.4601720000000002 0.8170779999999997 1.0000\n O O22 1.0 0.460172 0.378667 0.317078 1.0000\n O O23 1.0 0.522303 0.315796 0.749625 1.0000\n O O24 1.0 0.315796 0.522303 0.24962499999999999 1.0000\n O O25 1.0 0.6847400000000003 0.18350300000000003 0.683593 1.0000\n O O26 1.0 0.18350299999999992 0.68474 0.183593 1.0000\n O O27 1.0 0.16264400000000007 0.260951 0.737968 1.0000\n O O28 1.0 0.260951 0.16264399999999998 0.237968 1.0000\n O O29 1.0 0.310784 0.09251099999999995 0.675423 1.0000\n O O30 1.0 0.09251100000000007 0.310784 0.175423 1.0000\n O O31 1.0 0.09739500000000002 0.24352500000000002 0.639207 1.0000\n O O32 1.0 0.243525 0.097395 0.139207 1.0000\n O O33 1.0 0.169776 0.121484 0.545264 1.0000\n O O34 1.0 0.121484 0.169776 0.04526399999999999 1.0000\n O O35 1.0 0.42017200000000005 0.47456800000000005 0.5719969999999999 1.0000\n O O36 1.0 0.47456800000000005 0.420172 0.07199699999999999 1.0000\n O O37 1.0 0.6765130000000004 0.8459750000000003 0.590761 1.0000\n O O38 1.0 0.8459750000000003 0.676513 0.090761 1.0000\n O O39 1.0 0.055171000000000116 0.38384600000000013 0.5470259999999999 1.0000\n O O40 1.0 0.383846 0.055171 0.04702599999999999 1.0000\n O O41 1.0 0.306111 0.734613 0.583789 1.0000\n O O42 1.0 0.734613 0.306111 0.083789 1.0000\n O O43 1.0 0.9291860000000002 0.6262760000000002 0.571831 1.0000\n O O44 1.0 0.6262759999999999 0.9291859999999998 0.071831 1.0000\n O O45 1.0 0.19415799999999991 0.713436 0.485526 1.0000\n O O46 1.0 0.7134360000000001 0.194158 0.985526 1.0000\n O O47 1.0 0.75493 0.741408 0.701489 1.0000\n O O48 1.0 0.741408 0.75493 0.201489 1.0000\n Sc Sc1 1.0 0.7068765600000001 0.27309376 0.7581045999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "87777589-0422-4eb6-adf1-ada27feb060f", "mp_id": "mp-20461", "action_prompt": "Insert a Lv atom in the line between atoms at indices 7 and 8, and the inserted atom must be 1.54 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2Pb2O6\n_chemical_formula_sum \"Ba2 Pb2 O6\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2Pb2O6Lv\n_chemical_formula_sum \"Ba2 Pb2 O6 Lv1\"\n_cell_length_a 6.15036645\n_cell_length_b 6.15036645\n_cell_length_c 6.13110795\n_cell_angle_alpha 60.233741280000004\n_cell_angle_beta 60.233741280000004\n_cell_angle_gamma 89.75035477\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.25649400000000006 0.256494 0.994583 1.0000\n Ba Ba2 1.0 0.743506 0.7435059999999999 0.005417 1.0000\n Pb Pb1 1.0 0.5 3.610300531846787e-17 0.4999999999999999 1.0000\n Pb Pb2 1.0 1.018207906664858e-16 0.5000000000000002 0.4999999999999999 1.0000\n O O1 1.0 0.8195700000000002 0.81957 0.43897 1.0000\n O O2 1.0 0.18043000000000015 0.18043000000000012 0.5610299999999998 1.0000\n O O3 1.0 0.28757000000000005 0.71243 0.0 1.0000\n O O4 1.0 0.71243 0.28757 0.0 1.0000\n O O5 1.0 0.29312700000000014 0.706873 0.4999999999999999 1.0000\n O O6 1.0 0.7068730000000003 0.29312700000000014 0.4999999999999999 1.0000\n Lv Lv1 1.0 0.5769951310000001 0.423004869 0.16149999999999995 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dd374ce3-fb55-44fb-b016-a02c9118b871", "mp_id": "mp-978968", "action_prompt": "Insert a In atom in the line between atoms at indices 4 and 6, and the inserted atom must be 3.36 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti6O4\n_chemical_formula_sum \"Ti6 O4\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti6O4In\n_chemical_formula_sum \"Ti6 O4 In1\"\n_cell_length_a 5.10178254\n_cell_length_b 5.10248261\n_cell_length_c 5.763470289999999\n_cell_angle_alpha 116.26941068999999\n_cell_angle_beta 63.72712982\n_cell_angle_gamma 119.99390627\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.58087511 0.74997892 0.25002431 1.0000\n Ti Ti2 1.0 0.9190185300000001 0.41914387000000003 0.25014049 1.0000\n Ti Ti3 1.0 0.25000724 0.08080928 0.24984099 1.0000\n Ti Ti4 1.0 0.7500105500000002 0.91920456 0.75015532 1.0000\n Ti Ti5 1.0 0.08097491000000001 0.58084181 0.74986673 1.0000\n Ti Ti6 1.0 0.41911193 0.25002522 0.74997664 1.0000\n O O1 1.0 0.66273454 0.33752432 0.01225073 1.0000\n O O2 1.0 0.83747546 0.16247687000000002 0.48774217000000003 1.0000\n O O3 1.0 0.1625262199999999 0.8375093699999999 0.51224763 1.0000\n O O4 1.0 0.33726152000000004 0.6624877700000001 0.98776299 1.0000\n In In1 1.0 0.5661624414199999 0.37791502333999993 0.13469498600000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2382df03-4c2e-4f92-963b-c24e418cc8e3", "mp_id": "mp-740754", "action_prompt": "Insert a Fr atom in the line between atoms at indices 10 and 18, and the inserted atom must be 1.99 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm2H16N6O30\n_chemical_formula_sum \"Sm2 H16 N6 O30\"\n_cell_length_a 6.80610947\n_cell_length_b 8.82664685\n_cell_length_c 12.03004984\n_cell_angle_alpha 68.70142431\n_cell_angle_beta 91.11333889\n_cell_angle_gamma 69.58113973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.7949380000000005 0.5987339999999999 0.72407 1.0000\n Sm Sm2 1.0 0.20506200000000005 0.40126600000000007 0.27592999999999995 1.0000\n H H1 1.0 0.44900400000000007 0.36623700000000003 0.515263 1.0000\n H H2 1.0 0.5509960000000003 0.6337630000000001 0.4847369999999999 1.0000\n H H3 1.0 0.215263 0.516269 0.496435 1.0000\n H H4 1.0 0.784737 0.4837310000000001 0.503565 1.0000\n H H5 1.0 0.642177 0.316564 0.728252 1.0000\n H H6 1.0 0.357823 0.683436 0.271748 1.0000\n H H7 1.0 0.664171 0.293932 0.86899 1.0000\n H H8 1.0 0.33582899999999993 0.706068 0.13101 1.0000\n H H9 1.0 0.29506699999999997 0.842544 0.650109 1.0000\n H H10 1.0 0.7049330000000003 0.15745599999999998 0.349891 1.0000\n H H11 1.0 0.3610280000000002 0.6375080000000001 0.727637 1.0000\n H H12 1.0 0.638972 0.3624919999999999 0.272363 1.0000\n H H13 1.0 0.42467 0.348908 0.064096 1.0000\n H H14 1.0 0.5753300000000001 0.6510919999999999 0.935904 1.0000\n H H15 1.0 0.21364199999999997 0.519288 0.9927029999999999 1.0000\n H H16 1.0 0.7863580000000002 0.480712 0.007297 1.0000\n N N1 1.0 0.9301100000000001 0.823405 0.826516 1.0000\n N N2 1.0 0.06989 0.176595 0.17348399999999997 1.0000\n N N3 1.0 0.9089310000000002 0.8321809999999998 0.500481 1.0000\n N N4 1.0 0.09106900000000001 0.167819 0.49951899999999994 1.0000\n N N5 1.0 0.17811999999999992 0.26578500000000016 0.8150369999999998 1.0000\n N N6 1.0 0.8218800000000002 0.734215 0.18496299999999996 1.0000\n O O1 1.0 0.7464230000000001 0.883287 0.7660759999999999 1.0000\n O O2 1.0 0.253577 0.11671300000000001 0.233924 1.0000\n O O3 1.0 0.05714899999999997 0.668367 0.837678 1.0000\n O O4 1.0 0.942851 0.331633 0.162322 1.0000\n O O5 1.0 0.9875240000000005 0.9088 0.874339 1.0000\n O O6 1.0 0.012475999999999998 0.0912 0.125661 1.0000\n O O7 1.0 0.04323199999999996 0.680853 0.573479 1.0000\n O O8 1.0 0.9567679999999998 0.31914700000000007 0.42652099999999993 1.0000\n O O9 1.0 0.721461 0.881932 0.5231859999999999 1.0000\n O O10 1.0 0.27853900000000004 0.11806800000000008 0.47681399999999996 1.0000\n O O11 1.0 0.9619 0.927234 0.41082 1.0000\n O O12 1.0 0.0381 0.072766 0.58918 1.0000\n O O13 1.0 0.09320100000000005 0.34332799999999997 0.702507 1.0000\n O O14 1.0 0.9067989999999999 0.6566720000000001 0.297493 1.0000\n O O15 1.0 0.08195699999999995 0.3384770000000001 0.884432 1.0000\n O O16 1.0 0.9180429999999999 0.661523 0.115568 1.0000\n O O17 1.0 0.34194200000000013 0.13264200000000007 0.8534739999999998 1.0000\n O O18 1.0 0.658058 0.867358 0.146526 1.0000\n O O19 1.0 0.6882560000000004 0.547843 0.545169 1.0000\n O O20 1.0 0.311744 0.452157 0.454831 1.0000\n O O21 1.0 0.6341890000000001 0.38038400000000006 0.7837209999999999 1.0000\n O O22 1.0 0.3658110000000001 0.619616 0.216279 1.0000\n O O23 1.0 0.41488 0.7317289999999999 0.695188 1.0000\n O O24 1.0 0.5851200000000002 0.268271 0.304812 1.0000\n O O25 1.0 0.6982230000000003 0.5567060000000003 0.9268199999999999 1.0000\n O O26 1.0 0.3017770000000001 0.44329399999999997 0.07318 1.0000\n O O27 1.0 0.641111 0.2621710000000001 0.615196 1.0000\n O O28 1.0 0.35888900000000007 0.7378290000000001 0.3848039999999999 1.0000\n O O29 1.0 0.6545590000000001 0.218829 0.022058 1.0000\n O O30 1.0 0.34544099999999994 0.7811710000000001 0.9779419999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm2H16N6O30Fr\n_chemical_formula_sum \"Sm2 H16 N6 O30 Fr1\"\n_cell_length_a 6.80610947\n_cell_length_b 8.82664685\n_cell_length_c 12.03004984\n_cell_angle_alpha 68.70142431\n_cell_angle_beta 91.11333889\n_cell_angle_gamma 69.58113973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.7949380000000005 0.5987339999999999 0.72407 1.0000\n Sm Sm2 1.0 0.20506200000000005 0.40126600000000007 0.27592999999999995 1.0000\n H H1 1.0 0.44900400000000007 0.36623700000000003 0.515263 1.0000\n H H2 1.0 0.5509960000000003 0.6337630000000001 0.4847369999999999 1.0000\n H H3 1.0 0.215263 0.516269 0.496435 1.0000\n H H4 1.0 0.784737 0.4837310000000001 0.503565 1.0000\n H H5 1.0 0.642177 0.316564 0.728252 1.0000\n H H6 1.0 0.357823 0.683436 0.271748 1.0000\n H H7 1.0 0.664171 0.293932 0.86899 1.0000\n H H8 1.0 0.33582899999999993 0.706068 0.13101 1.0000\n H H9 1.0 0.29506699999999997 0.842544 0.650109 1.0000\n H H10 1.0 0.7049330000000003 0.15745599999999998 0.349891 1.0000\n H H11 1.0 0.3610280000000002 0.6375080000000001 0.727637 1.0000\n H H12 1.0 0.638972 0.3624919999999999 0.272363 1.0000\n H H13 1.0 0.42467 0.348908 0.064096 1.0000\n H H14 1.0 0.5753300000000001 0.6510919999999999 0.935904 1.0000\n H H15 1.0 0.21364199999999997 0.519288 0.9927029999999999 1.0000\n H H16 1.0 0.7863580000000002 0.480712 0.007297 1.0000\n N N1 1.0 0.9301100000000001 0.823405 0.826516 1.0000\n N N2 1.0 0.06989 0.176595 0.17348399999999997 1.0000\n N N3 1.0 0.9089310000000002 0.8321809999999998 0.500481 1.0000\n N N4 1.0 0.09106900000000001 0.167819 0.49951899999999994 1.0000\n N N5 1.0 0.17811999999999992 0.26578500000000016 0.8150369999999998 1.0000\n N N6 1.0 0.8218800000000002 0.734215 0.18496299999999996 1.0000\n O O1 1.0 0.7464230000000001 0.883287 0.7660759999999999 1.0000\n O O2 1.0 0.253577 0.11671300000000001 0.233924 1.0000\n O O3 1.0 0.05714899999999997 0.668367 0.837678 1.0000\n O O4 1.0 0.942851 0.331633 0.162322 1.0000\n O O5 1.0 0.9875240000000005 0.9088 0.874339 1.0000\n O O6 1.0 0.012475999999999998 0.0912 0.125661 1.0000\n O O7 1.0 0.04323199999999996 0.680853 0.573479 1.0000\n O O8 1.0 0.9567679999999998 0.31914700000000007 0.42652099999999993 1.0000\n O O9 1.0 0.721461 0.881932 0.5231859999999999 1.0000\n O O10 1.0 0.27853900000000004 0.11806800000000008 0.47681399999999996 1.0000\n O O11 1.0 0.9619 0.927234 0.41082 1.0000\n O O12 1.0 0.0381 0.072766 0.58918 1.0000\n O O13 1.0 0.09320100000000005 0.34332799999999997 0.702507 1.0000\n O O14 1.0 0.9067989999999999 0.6566720000000001 0.297493 1.0000\n O O15 1.0 0.08195699999999995 0.3384770000000001 0.884432 1.0000\n O O16 1.0 0.9180429999999999 0.661523 0.115568 1.0000\n O O17 1.0 0.34194200000000013 0.13264200000000007 0.8534739999999998 1.0000\n O O18 1.0 0.658058 0.867358 0.146526 1.0000\n O O19 1.0 0.6882560000000004 0.547843 0.545169 1.0000\n O O20 1.0 0.311744 0.452157 0.454831 1.0000\n O O21 1.0 0.6341890000000001 0.38038400000000006 0.7837209999999999 1.0000\n O O22 1.0 0.3658110000000001 0.619616 0.216279 1.0000\n O O23 1.0 0.41488 0.7317289999999999 0.695188 1.0000\n O O24 1.0 0.5851200000000002 0.268271 0.304812 1.0000\n O O25 1.0 0.6982230000000003 0.5567060000000003 0.9268199999999999 1.0000\n O O26 1.0 0.3017770000000001 0.44329399999999997 0.07318 1.0000\n O O27 1.0 0.641111 0.2621710000000001 0.615196 1.0000\n O O28 1.0 0.35888900000000007 0.7378290000000001 0.3848039999999999 1.0000\n O O29 1.0 0.6545590000000001 0.218829 0.022058 1.0000\n O O30 1.0 0.34544099999999994 0.7811710000000001 0.9779419999999998 1.0000\n Fr Fr1 1.0 0.563690189 0.8344482029999999 0.7247291610000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "413490dc-e18e-4a5e-9c79-749ff294e1c8", "mp_id": "mp-686019", "action_prompt": "Insert a Sm atom in the line between atoms at indices 11 and 8, and the inserted atom must be 3.37 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y8Ti8O28\n_chemical_formula_sum \"Y8 Ti8 O28\"\n_cell_length_a 7.365875\n_cell_length_b 7.39743107\n_cell_length_c 10.69679628\n_cell_angle_alpha 86.13988558\n_cell_angle_beta 88.87738194\n_cell_angle_gamma 89.17811148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.008541 0.995787 0.005491 1.0000\n Y Y2 1.0 0.721625 0.255618 0.7543309999999999 1.0000\n Y Y3 1.0 0.9845310000000004 0.030319000000000002 0.510634 1.0000\n Y Y4 1.0 0.290556 0.215792 0.242029 1.0000\n Y Y5 1.0 0.225911 0.761847 0.763269 1.0000\n Y Y6 1.0 0.476017 0.993379 0.52839 1.0000\n Y Y7 1.0 0.515183 0.500096 0.006319 1.0000\n Y Y8 1.0 0.802248 0.698234 0.245915 1.0000\n Ti Ti1 1.0 0.521296 0.945343 0.01852 1.0000\n Ti Ti2 1.0 0.7019270000000003 0.730733 0.72496 1.0000\n Ti Ti3 1.0 0.7567260000000001 0.212008 0.24497099999999997 1.0000\n Ti Ti4 1.0 0.014590999999999996 0.475794 0.985678 1.0000\n Ti Ti5 1.0 0.978221 0.5382729999999998 0.565629 1.0000\n Ti Ti6 1.0 0.236701 0.72446 0.326171 1.0000\n Ti Ti7 1.0 0.2614160000000001 0.279865 0.71611 1.0000\n Ti Ti8 1.0 0.539296 0.5033670000000003 0.463694 1.0000\n O O1 1.0 0.296498 0.03617000000000001 0.071313 1.0000\n O O2 1.0 0.6017860000000004 0.108494 0.359448 1.0000\n O O3 1.0 0.8161030000000002 0.995014 0.160203 1.0000\n O O4 1.0 0.724498 0.995981 0.646679 1.0000\n O O5 1.0 0.7270640000000004 0.5326790000000002 0.60607 1.0000\n O O6 1.0 0.990887 0.198771 0.320861 1.0000\n O O7 1.0 0.026349999999999995 0.275497 0.8746330000000001 1.0000\n O O8 1.0 0.042734 0.721733 0.929558 1.0000\n O O9 1.0 0.9717080000000003 0.28517799999999993 0.601409 1.0000\n O O10 1.0 0.196648 0.516215 0.66005 1.0000\n O O11 1.0 0.219947 0.42407 0.070664 1.0000\n O O12 1.0 0.24445200000000006 0.959465 0.39462200000000003 1.0000\n O O13 1.0 0.219811 0.033686 0.667072 1.0000\n O O14 1.0 0.420686 0.307838 0.838325 1.0000\n O O15 1.0 0.4588860000000002 0.289868 0.590508 1.0000\n O O16 1.0 0.44779900000000017 0.794298 0.898073 1.0000\n O O17 1.0 0.5429450000000003 0.7414920000000002 0.40120399999999995 1.0000\n O O18 1.0 0.552457 0.268797 0.137585 1.0000\n O O19 1.0 0.560029 0.738239 0.124537 1.0000\n O O20 1.0 0.729285 0.5423989999999999 0.850736 1.0000\n O O21 1.0 0.714004 0.4403869999999999 0.358491 1.0000\n O O22 1.0 0.8439620000000001 0.458923 0.111653 1.0000\n O O23 1.0 0.111212 0.750558 0.190788 1.0000\n O O24 1.0 0.005484000000000001 0.6900739999999999 0.418801 1.0000\n O O25 1.0 0.955208 0.75195 0.660949 1.0000\n O O26 1.0 0.3203210000000001 0.477008 0.363597 1.0000\n O O27 1.0 0.47840300000000013 0.7375 0.652245 1.0000\n O O28 1.0 0.718158 0.042882 0.916257 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y8Ti8O28Sm\n_chemical_formula_sum \"Y8 Ti8 O28 Sm1\"\n_cell_length_a 7.365875\n_cell_length_b 7.39743107\n_cell_length_c 10.69679628\n_cell_angle_alpha 86.13988558\n_cell_angle_beta 88.87738194\n_cell_angle_gamma 89.17811148\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.008541 0.995787 0.005491 1.0000\n Y Y2 1.0 0.721625 0.255618 0.7543309999999999 1.0000\n Y Y3 1.0 0.9845310000000004 0.030319000000000002 0.510634 1.0000\n Y Y4 1.0 0.290556 0.215792 0.242029 1.0000\n Y Y5 1.0 0.225911 0.761847 0.763269 1.0000\n Y Y6 1.0 0.476017 0.993379 0.52839 1.0000\n Y Y7 1.0 0.515183 0.500096 0.006319 1.0000\n Y Y8 1.0 0.802248 0.698234 0.245915 1.0000\n Ti Ti1 1.0 0.521296 0.945343 0.01852 1.0000\n Ti Ti2 1.0 0.7019270000000003 0.730733 0.72496 1.0000\n Ti Ti3 1.0 0.7567260000000001 0.212008 0.24497099999999997 1.0000\n Ti Ti4 1.0 0.014590999999999996 0.475794 0.985678 1.0000\n Ti Ti5 1.0 0.978221 0.5382729999999998 0.565629 1.0000\n Ti Ti6 1.0 0.236701 0.72446 0.326171 1.0000\n Ti Ti7 1.0 0.2614160000000001 0.279865 0.71611 1.0000\n Ti Ti8 1.0 0.539296 0.5033670000000003 0.463694 1.0000\n O O1 1.0 0.296498 0.03617000000000001 0.071313 1.0000\n O O2 1.0 0.6017860000000004 0.108494 0.359448 1.0000\n O O3 1.0 0.8161030000000002 0.995014 0.160203 1.0000\n O O4 1.0 0.724498 0.995981 0.646679 1.0000\n O O5 1.0 0.7270640000000004 0.5326790000000002 0.60607 1.0000\n O O6 1.0 0.990887 0.198771 0.320861 1.0000\n O O7 1.0 0.026349999999999995 0.275497 0.8746330000000001 1.0000\n O O8 1.0 0.042734 0.721733 0.929558 1.0000\n O O9 1.0 0.9717080000000003 0.28517799999999993 0.601409 1.0000\n O O10 1.0 0.196648 0.516215 0.66005 1.0000\n O O11 1.0 0.219947 0.42407 0.070664 1.0000\n O O12 1.0 0.24445200000000006 0.959465 0.39462200000000003 1.0000\n O O13 1.0 0.219811 0.033686 0.667072 1.0000\n O O14 1.0 0.420686 0.307838 0.838325 1.0000\n O O15 1.0 0.4588860000000002 0.289868 0.590508 1.0000\n O O16 1.0 0.44779900000000017 0.794298 0.898073 1.0000\n O O17 1.0 0.5429450000000003 0.7414920000000002 0.40120399999999995 1.0000\n O O18 1.0 0.552457 0.268797 0.137585 1.0000\n O O19 1.0 0.560029 0.738239 0.124537 1.0000\n O O20 1.0 0.729285 0.5423989999999999 0.850736 1.0000\n O O21 1.0 0.714004 0.4403869999999999 0.358491 1.0000\n O O22 1.0 0.8439620000000001 0.458923 0.111653 1.0000\n O O23 1.0 0.111212 0.750558 0.190788 1.0000\n O O24 1.0 0.005484000000000001 0.6900739999999999 0.418801 1.0000\n O O25 1.0 0.955208 0.75195 0.660949 1.0000\n O O26 1.0 0.3203210000000001 0.477008 0.363597 1.0000\n O O27 1.0 0.47840300000000013 0.7375 0.652245 1.0000\n O O28 1.0 0.718158 0.042882 0.916257 1.0000\n Sm Sm1 1.0 0.16609579499999996 0.6161891509999999 0.6964977580000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "63f23ffc-8574-44e5-a515-8689cb40c097", "mp_id": "mp-647812", "action_prompt": "Insert a Tc atom in the line between atoms at indices 18 and 25, and the inserted atom must be 5.05 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cr4C24O24\n_chemical_formula_sum \"Cr4 C24 O24\"\n_cell_length_a 6.20407855\n_cell_length_b 10.86429383\n_cell_length_c 11.50555702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.06091848 0.25 0.12779209 1.0000\n Cr Cr2 1.0 0.56091848 0.75 0.37220791 1.0000\n Cr Cr3 1.0 0.9390815200000003 0.75 0.87220791 1.0000\n Cr Cr4 1.0 0.43908152000000017 0.25 0.62779209 1.0000\n C C1 1.0 0.057366830000000014 0.87444958 0.77604061 1.0000\n C C2 1.0 0.9426331700000001 0.37444958 0.22395939 1.0000\n C C3 1.0 0.9426331700000001 0.12555042 0.22395939 1.0000\n C C4 1.0 0.8227147700000002 0.8726936800000001 0.97049371 1.0000\n C C5 1.0 0.67728523 0.8726936800000001 0.47049371 1.0000\n C C6 1.0 0.80403733 0.25 0.03929474 1.0000\n C C7 1.0 0.32271477000000004 0.12730632 0.52950629 1.0000\n C C8 1.0 0.17728523 0.12730632 0.029506290000000004 1.0000\n C C9 1.0 0.67728523 0.6273063200000001 0.47049371 1.0000\n C C10 1.0 0.30403733 0.75 0.46070526 1.0000\n C C11 1.0 0.17728523 0.37269368 0.029506290000000004 1.0000\n C C12 1.0 0.44263317 0.87444958 0.27604061 1.0000\n C C13 1.0 0.18417446 0.25 0.71772598 1.0000\n C C14 1.0 0.6959626700000002 0.25 0.53929474 1.0000\n C C15 1.0 0.5573668300000001 0.37444958 0.72395939 1.0000\n C C16 1.0 0.5573668300000001 0.12555042 0.72395939 1.0000\n C C17 1.0 0.19596267 0.75 0.96070526 1.0000\n C C18 1.0 0.8227147700000002 0.6273063200000001 0.97049371 1.0000\n C C19 1.0 0.32271477000000004 0.37269368 0.52950629 1.0000\n C C20 1.0 0.44263317 0.62555042 0.27604061 1.0000\n C C21 1.0 0.057366830000000014 0.62555042 0.77604061 1.0000\n C C22 1.0 0.31582554000000007 0.25 0.21772598000000004 1.0000\n C C23 1.0 0.68417446 0.75 0.78227402 1.0000\n C C24 1.0 0.81582554 0.75 0.28227402 1.0000\n O O1 1.0 0.63025157 0.04910971000000001 0.78079162 1.0000\n O O2 1.0 0.86974843 0.04910971000000001 0.28079162 1.0000\n O O3 1.0 0.36974843000000013 0.95089029 0.21920838 1.0000\n O O4 1.0 0.35346823000000005 0.75 0.01359794 1.0000\n O O5 1.0 0.25381198 0.05280281 0.46885874 1.0000\n O O6 1.0 0.14653177 0.75 0.51359794 1.0000\n O O7 1.0 0.5287570200000001 0.75 0.72737407 1.0000\n O O8 1.0 0.6465317700000002 0.25 0.9864020600000001 1.0000\n O O9 1.0 0.24618802000000006 0.05280281 0.9688587400000002 1.0000\n O O10 1.0 0.97124298 0.75 0.22737407 1.0000\n O O11 1.0 0.13025157 0.54910971 0.7192083800000001 1.0000\n O O12 1.0 0.36974843000000013 0.54910971 0.21920838 1.0000\n O O13 1.0 0.7538119800000003 0.94719719 0.03114126 1.0000\n O O14 1.0 0.25381198 0.44719719 0.46885874 1.0000\n O O15 1.0 0.7538119800000003 0.5528028100000001 0.03114126 1.0000\n O O16 1.0 0.24618802000000006 0.44719719 0.9688587400000002 1.0000\n O O17 1.0 0.13025157 0.95089029 0.7192083800000001 1.0000\n O O18 1.0 0.74618802 0.94719719 0.53114126 1.0000\n O O19 1.0 0.74618802 0.5528028100000001 0.53114126 1.0000\n O O20 1.0 0.63025157 0.45089029000000014 0.78079162 1.0000\n O O21 1.0 0.02875702 0.25 0.77262593 1.0000\n O O22 1.0 0.47124298 0.25 0.27262593 1.0000\n O O23 1.0 0.86974843 0.45089029000000014 0.28079162 1.0000\n O O24 1.0 0.85346823 0.25 0.48640206 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cr4C24O24Tc\n_chemical_formula_sum \"Cr4 C24 O24 Tc1\"\n_cell_length_a 6.20407855\n_cell_length_b 10.86429383\n_cell_length_c 11.50555702\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0 0.06091848 0.25 0.12779209 1.0000\n Cr Cr2 1.0 0.56091848 0.75 0.37220791 1.0000\n Cr Cr3 1.0 0.9390815200000003 0.75 0.87220791 1.0000\n Cr Cr4 1.0 0.43908152000000017 0.25 0.62779209 1.0000\n C C1 1.0 0.057366830000000014 0.87444958 0.77604061 1.0000\n C C2 1.0 0.9426331700000001 0.37444958 0.22395939 1.0000\n C C3 1.0 0.9426331700000001 0.12555042 0.22395939 1.0000\n C C4 1.0 0.8227147700000002 0.8726936800000001 0.97049371 1.0000\n C C5 1.0 0.67728523 0.8726936800000001 0.47049371 1.0000\n C C6 1.0 0.80403733 0.25 0.03929474 1.0000\n C C7 1.0 0.32271477000000004 0.12730632 0.52950629 1.0000\n C C8 1.0 0.17728523 0.12730632 0.029506290000000004 1.0000\n C C9 1.0 0.67728523 0.6273063200000001 0.47049371 1.0000\n C C10 1.0 0.30403733 0.75 0.46070526 1.0000\n C C11 1.0 0.17728523 0.37269368 0.029506290000000004 1.0000\n C C12 1.0 0.44263317 0.87444958 0.27604061 1.0000\n C C13 1.0 0.18417446 0.25 0.71772598 1.0000\n C C14 1.0 0.6959626700000002 0.25 0.53929474 1.0000\n C C15 1.0 0.5573668300000001 0.37444958 0.72395939 1.0000\n C C16 1.0 0.5573668300000001 0.12555042 0.72395939 1.0000\n C C17 1.0 0.19596267 0.75 0.96070526 1.0000\n C C18 1.0 0.8227147700000002 0.6273063200000001 0.97049371 1.0000\n C C19 1.0 0.32271477000000004 0.37269368 0.52950629 1.0000\n C C20 1.0 0.44263317 0.62555042 0.27604061 1.0000\n C C21 1.0 0.057366830000000014 0.62555042 0.77604061 1.0000\n C C22 1.0 0.31582554000000007 0.25 0.21772598000000004 1.0000\n C C23 1.0 0.68417446 0.75 0.78227402 1.0000\n C C24 1.0 0.81582554 0.75 0.28227402 1.0000\n O O1 1.0 0.63025157 0.04910971000000001 0.78079162 1.0000\n O O2 1.0 0.86974843 0.04910971000000001 0.28079162 1.0000\n O O3 1.0 0.36974843000000013 0.95089029 0.21920838 1.0000\n O O4 1.0 0.35346823000000005 0.75 0.01359794 1.0000\n O O5 1.0 0.25381198 0.05280281 0.46885874 1.0000\n O O6 1.0 0.14653177 0.75 0.51359794 1.0000\n O O7 1.0 0.5287570200000001 0.75 0.72737407 1.0000\n O O8 1.0 0.6465317700000002 0.25 0.9864020600000001 1.0000\n O O9 1.0 0.24618802000000006 0.05280281 0.9688587400000002 1.0000\n O O10 1.0 0.97124298 0.75 0.22737407 1.0000\n O O11 1.0 0.13025157 0.54910971 0.7192083800000001 1.0000\n O O12 1.0 0.36974843000000013 0.54910971 0.21920838 1.0000\n O O13 1.0 0.7538119800000003 0.94719719 0.03114126 1.0000\n O O14 1.0 0.25381198 0.44719719 0.46885874 1.0000\n O O15 1.0 0.7538119800000003 0.5528028100000001 0.03114126 1.0000\n O O16 1.0 0.24618802000000006 0.44719719 0.9688587400000002 1.0000\n O O17 1.0 0.13025157 0.95089029 0.7192083800000001 1.0000\n O O18 1.0 0.74618802 0.94719719 0.53114126 1.0000\n O O19 1.0 0.74618802 0.5528028100000001 0.53114126 1.0000\n O O20 1.0 0.63025157 0.45089029000000014 0.78079162 1.0000\n O O21 1.0 0.02875702 0.25 0.77262593 1.0000\n O O22 1.0 0.47124298 0.25 0.27262593 1.0000\n O O23 1.0 0.86974843 0.45089029000000014 0.28079162 1.0000\n O O24 1.0 0.85346823 0.25 0.48640206 1.0000\n Tc Tc1 1.0 0.3595445134900001 0.27252537398000004 0.30935422721000005 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7e201a9e-ff3a-4e06-aa6e-b2c0256809f4", "mp_id": "mp-699431", "action_prompt": "Insert a F atom in the line between atoms at indices 15 and 20, and the inserted atom must be 0.51 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Al2H8Se4O16\n_chemical_formula_sum \"Al2 H8 Se4 O16\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n", "output": "data_image0\n_chemical_formula_structural Al2H8Se4O16F\n_chemical_formula_sum \"Al2 H8 Se4 O16 F1\"\n_cell_length_a 6.640272\n_cell_length_b 7.408615\n_cell_length_c 8.922044719999999\n_cell_angle_alpha 54.03288984999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Al Al2 1.0 0.49999999999999994 0.4999999999999999 0.5 1.0000\n H H1 1.0 0.24985 0.8134899999999997 0.2803840000000002 1.0000\n H H2 1.0 0.25015 0.8134899999999998 0.7803840000000001 1.0000\n H H3 1.0 0.75015 0.18650999999999981 0.7196160000000004 1.0000\n H H4 1.0 0.74985 0.18650999999999993 0.2196160000000001 1.0000\n H H5 1.0 0.7833670000000001 0.189441 0.03933500000000002 1.0000\n H H6 1.0 0.716633 0.18944099999999992 0.5393350000000001 1.0000\n H H7 1.0 0.21663300000000002 0.8105589999999999 0.9606650000000003 1.0000\n H H8 1.0 0.283367 0.810559 0.460665 1.0000\n Se Se1 1.0 0.295987 0.23878599999999975 0.9059400000000003 1.0000\n Se Se2 1.0 0.204013 0.2387859999999999 0.40594000000000013 1.0000\n Se Se3 1.0 0.704013 0.761214 0.09406 1.0000\n Se Se4 1.0 0.7959870000000001 0.7612139999999998 0.5940600000000003 1.0000\n O O1 1.0 0.795491 0.02645599999999972 0.9571310000000003 1.0000\n O O2 1.0 0.704509 0.0264559999999999 0.4571310000000002 1.0000\n O O3 1.0 0.204509 0.9735439999999997 0.04286900000000002 1.0000\n O O4 1.0 0.295491 0.9735439999999996 0.5428690000000003 1.0000\n O O5 1.0 0.278283 0.713929 0.4161290000000002 1.0000\n O O6 1.0 0.221717 0.7139289999999999 0.9161290000000003 1.0000\n O O7 1.0 0.721717 0.2860709999999999 0.5838710000000001 1.0000\n O O8 1.0 0.778283 0.286071 0.08387100000000001 1.0000\n O O9 1.0 0.40728 0.41377699999999995 0.3499010000000001 1.0000\n O O10 1.0 0.09272 0.4137769999999998 0.8499010000000004 1.0000\n O O11 1.0 0.59272 0.5862229999999997 0.6500990000000003 1.0000\n O O12 1.0 0.90728 0.5862229999999999 0.1500990000000001 1.0000\n O O13 1.0 0.161416 0.272638 0.200688 1.0000\n O O14 1.0 0.338584 0.2726379999999996 0.7006880000000003 1.0000\n O O15 1.0 0.8385839999999999 0.7273619999999996 0.7993120000000002 1.0000\n O O16 1.0 0.661416 0.7273619999999997 0.299312 1.0000\n F F1 1.0 0.70769248 0.07448477499999995 0.48057790000000017 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ab69a77-0547-4716-88a5-0974f5767d87", "mp_id": "mp-1216188", "action_prompt": "Insert a Ne atom in the line between atoms at indices 49 and 22, and the inserted atom must be 1.72 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr37Mo15P4\n_chemical_formula_sum \"Zr37 Mo15 P4\"\n_cell_length_a 8.75578693\n_cell_length_b 8.755895\n_cell_length_c 17.550792\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00009104\n_cell_angle_gamma 59.999595479999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.5368040000000002 0.9263969999999997 0.375139 1.0000\n Zr Zr2 1.0 0.5364170000000003 0.9271679999999997 0.874987 1.0000\n Zr Zr3 1.0 0.926385 0.536808 0.375139 1.0000\n Zr Zr4 1.0 0.9271570000000005 0.5364209999999997 0.874987 1.0000\n Zr Zr5 1.0 0.5368040000000001 0.5367989999999998 0.375139 1.0000\n Zr Zr6 1.0 0.536417 0.536415 0.874987 1.0000\n Zr Zr7 1.0 0.463196 0.073603 0.124861 1.0000\n Zr Zr8 1.0 0.463583 0.072832 0.625013 1.0000\n Zr Zr9 1.0 0.07361500000000011 0.4631919999999998 0.124861 1.0000\n Zr Zr10 1.0 0.07284300000000003 0.46357899999999996 0.625013 1.0000\n Zr Zr11 1.0 0.4631960000000001 0.4632009999999998 0.124861 1.0000\n Zr Zr12 1.0 0.46358300000000013 0.46358499999999986 0.625013 1.0000\n Zr Zr13 1.0 0.20050800000000013 0.5989839999999996 0.274161 1.0000\n Zr Zr14 1.0 0.19835300000000003 0.603298 0.773893 1.0000\n Zr Zr15 1.0 0.598995 0.20050199999999996 0.274156 1.0000\n Zr Zr16 1.0 0.6033080000000001 0.19834599999999994 0.773887 1.0000\n Zr Zr17 1.0 0.20050800000000002 0.2005079999999999 0.274161 1.0000\n Zr Zr18 1.0 0.1983530000000001 0.19834899999999991 0.773893 1.0000\n Zr Zr19 1.0 0.799492 0.4010159999999998 0.225839 1.0000\n Zr Zr20 1.0 0.8016469999999999 0.39670199999999994 0.726107 1.0000\n Zr Zr21 1.0 0.40100500000000017 0.7994979999999997 0.225844 1.0000\n Zr Zr22 1.0 0.39669200000000016 0.8016539999999996 0.726113 1.0000\n Zr Zr23 1.0 0.7994920000000002 0.7994919999999996 0.225839 1.0000\n Zr Zr24 1.0 0.8016470000000001 0.8016509999999997 0.726107 1.0000\n Zr Zr25 1.0 0.8016589999999999 0.39668 0.023875 1.0000\n Zr Zr26 1.0 0.8017290000000001 0.3965389999999998 0.524503 1.0000\n Zr Zr27 1.0 0.3966660000000002 0.8016669999999997 0.023869 1.0000\n Zr Zr28 1.0 0.3965280000000002 0.8017359999999997 0.524497 1.0000\n Zr Zr29 1.0 0.8016590000000001 0.8016609999999996 0.023875 1.0000\n Zr Zr30 1.0 0.8017290000000001 0.8017319999999999 0.524503 1.0000\n Zr Zr31 1.0 0.19834100000000002 0.60332 0.47612499999999996 1.0000\n Zr Zr32 1.0 0.198271 0.603461 0.9754970000000001 1.0000\n Zr Zr33 1.0 0.6033340000000001 0.19833299999999993 0.476131 1.0000\n Zr Zr34 1.0 0.6034720000000002 0.1982639999999999 0.9755030000000001 1.0000\n Zr Zr35 1.0 0.19834100000000002 0.198339 0.47612499999999996 1.0000\n Zr Zr36 1.0 0.19827100000000006 0.19826799999999992 0.9754970000000001 1.0000\n Zr Zr37 1.0 0.0 0.0 0.25 1.0000\n Mo Mo1 1.0 0.8894020000000001 0.2212069999999999 0.377513 1.0000\n Mo Mo2 1.0 0.8914130000000001 0.217189 0.874907 1.0000\n Mo Mo3 1.0 0.221208 0.889396 0.377511 1.0000\n Mo Mo4 1.0 0.21719000000000016 0.8914049999999997 0.874906 1.0000\n Mo Mo5 1.0 0.8894020000000004 0.8893899999999997 0.377513 1.0000\n Mo Mo6 1.0 0.8914130000000001 0.8913989999999999 0.874907 1.0000\n Mo Mo7 1.0 0.11059800000000006 0.7787929999999998 0.12248700000000001 1.0000\n Mo Mo8 1.0 0.10858700000000018 0.7828109999999997 0.625093 1.0000\n Mo Mo9 1.0 0.778792 0.11060399999999995 0.122489 1.0000\n Mo Mo10 1.0 0.7828100000000001 0.10859499999999996 0.625094 1.0000\n Mo Mo11 1.0 0.11059799999999999 0.11061 0.12248700000000001 1.0000\n Mo Mo12 1.0 0.10858700000000003 0.10860099999999996 0.625093 1.0000\n Mo Mo13 1.0 0.0 0.0 0.75 1.0000\n Mo Mo14 1.0 0.0 0.0 0.998935 1.0000\n Mo Mo15 1.0 0.0 0.0 0.501065 1.0000\n P P1 1.0 0.3333630000000001 0.333318 0.375798 1.0000\n P P2 1.0 0.33335799999999993 0.333321 0.875044 1.0000\n P P3 1.0 0.666637 0.666682 0.124202 1.0000\n P P4 1.0 0.6666420000000002 0.6666789999999997 0.624956 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr37Mo15P4Ne\n_chemical_formula_sum \"Zr37 Mo15 P4 Ne1\"\n_cell_length_a 8.75578693\n_cell_length_b 8.755895\n_cell_length_c 17.550792\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.00009104\n_cell_angle_gamma 59.999595479999996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.5368040000000002 0.9263969999999997 0.375139 1.0000\n Zr Zr2 1.0 0.5364170000000003 0.9271679999999997 0.874987 1.0000\n Zr Zr3 1.0 0.926385 0.536808 0.375139 1.0000\n Zr Zr4 1.0 0.9271570000000005 0.5364209999999997 0.874987 1.0000\n Zr Zr5 1.0 0.5368040000000001 0.5367989999999998 0.375139 1.0000\n Zr Zr6 1.0 0.536417 0.536415 0.874987 1.0000\n Zr Zr7 1.0 0.463196 0.073603 0.124861 1.0000\n Zr Zr8 1.0 0.463583 0.072832 0.625013 1.0000\n Zr Zr9 1.0 0.07361500000000011 0.4631919999999998 0.124861 1.0000\n Zr Zr10 1.0 0.07284300000000003 0.46357899999999996 0.625013 1.0000\n Zr Zr11 1.0 0.4631960000000001 0.4632009999999998 0.124861 1.0000\n Zr Zr12 1.0 0.46358300000000013 0.46358499999999986 0.625013 1.0000\n Zr Zr13 1.0 0.20050800000000013 0.5989839999999996 0.274161 1.0000\n Zr Zr14 1.0 0.19835300000000003 0.603298 0.773893 1.0000\n Zr Zr15 1.0 0.598995 0.20050199999999996 0.274156 1.0000\n Zr Zr16 1.0 0.6033080000000001 0.19834599999999994 0.773887 1.0000\n Zr Zr17 1.0 0.20050800000000002 0.2005079999999999 0.274161 1.0000\n Zr Zr18 1.0 0.1983530000000001 0.19834899999999991 0.773893 1.0000\n Zr Zr19 1.0 0.799492 0.4010159999999998 0.225839 1.0000\n Zr Zr20 1.0 0.8016469999999999 0.39670199999999994 0.726107 1.0000\n Zr Zr21 1.0 0.40100500000000017 0.7994979999999997 0.225844 1.0000\n Zr Zr22 1.0 0.39669200000000016 0.8016539999999996 0.726113 1.0000\n Zr Zr23 1.0 0.7994920000000002 0.7994919999999996 0.225839 1.0000\n Zr Zr24 1.0 0.8016470000000001 0.8016509999999997 0.726107 1.0000\n Zr Zr25 1.0 0.8016589999999999 0.39668 0.023875 1.0000\n Zr Zr26 1.0 0.8017290000000001 0.3965389999999998 0.524503 1.0000\n Zr Zr27 1.0 0.3966660000000002 0.8016669999999997 0.023869 1.0000\n Zr Zr28 1.0 0.3965280000000002 0.8017359999999997 0.524497 1.0000\n Zr Zr29 1.0 0.8016590000000001 0.8016609999999996 0.023875 1.0000\n Zr Zr30 1.0 0.8017290000000001 0.8017319999999999 0.524503 1.0000\n Zr Zr31 1.0 0.19834100000000002 0.60332 0.47612499999999996 1.0000\n Zr Zr32 1.0 0.198271 0.603461 0.9754970000000001 1.0000\n Zr Zr33 1.0 0.6033340000000001 0.19833299999999993 0.476131 1.0000\n Zr Zr34 1.0 0.6034720000000002 0.1982639999999999 0.9755030000000001 1.0000\n Zr Zr35 1.0 0.19834100000000002 0.198339 0.47612499999999996 1.0000\n Zr Zr36 1.0 0.19827100000000006 0.19826799999999992 0.9754970000000001 1.0000\n Zr Zr37 1.0 0.0 0.0 0.25 1.0000\n Mo Mo1 1.0 0.8894020000000001 0.2212069999999999 0.377513 1.0000\n Mo Mo2 1.0 0.8914130000000001 0.217189 0.874907 1.0000\n Mo Mo3 1.0 0.221208 0.889396 0.377511 1.0000\n Mo Mo4 1.0 0.21719000000000016 0.8914049999999997 0.874906 1.0000\n Mo Mo5 1.0 0.8894020000000004 0.8893899999999997 0.377513 1.0000\n Mo Mo6 1.0 0.8914130000000001 0.8913989999999999 0.874907 1.0000\n Mo Mo7 1.0 0.11059800000000006 0.7787929999999998 0.12248700000000001 1.0000\n Mo Mo8 1.0 0.10858700000000018 0.7828109999999997 0.625093 1.0000\n Mo Mo9 1.0 0.778792 0.11060399999999995 0.122489 1.0000\n Mo Mo10 1.0 0.7828100000000001 0.10859499999999996 0.625094 1.0000\n Mo Mo11 1.0 0.11059799999999999 0.11061 0.12248700000000001 1.0000\n Mo Mo12 1.0 0.10858700000000003 0.10860099999999996 0.625093 1.0000\n Mo Mo13 1.0 0.0 0.0 0.75 1.0000\n Mo Mo14 1.0 0.0 0.0 0.998935 1.0000\n Mo Mo15 1.0 0.0 0.0 0.501065 1.0000\n P P1 1.0 0.3333630000000001 0.333318 0.375798 1.0000\n P P2 1.0 0.33335799999999993 0.333321 0.875044 1.0000\n P P3 1.0 0.666637 0.666682 0.124202 1.0000\n P P4 1.0 0.6666420000000002 0.6666789999999997 0.624956 1.0000\n Ne Ne1 1.0 0.09034259600000001 0.09034259599999997 0.690769807 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "35a4a2a0-537b-439b-9d15-7e8442229f25", "mp_id": "mp-1041629", "action_prompt": "Insert a Mc atom in the line between atoms at indices 14 and 10, and the inserted atom must be 4.07 angstrom from atom at 14 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Co8O16\n_chemical_formula_sum \"Mg4 Co8 O16\"\n_cell_length_a 2.929494\n_cell_length_b 9.617007\n_cell_length_c 9.669462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7614330000000001 0.25 0.8603549999999999 1.0000\n Mg Mg2 1.0 0.7614330000000001 0.75 0.639645 1.0000\n Mg Mg3 1.0 0.23856700000000003 0.25 0.360355 1.0000\n Mg Mg4 1.0 0.23856700000000003 0.75 0.139645 1.0000\n Co Co1 1.0 0.252966 0.072104 0.616993 1.0000\n Co Co2 1.0 0.252966 0.572104 0.8830069999999999 1.0000\n Co Co3 1.0 0.747034 0.572104 0.383007 1.0000\n Co Co4 1.0 0.252966 0.927896 0.8830069999999999 1.0000\n Co Co5 1.0 0.747034 0.927896 0.383007 1.0000\n Co Co6 1.0 0.252966 0.427896 0.616993 1.0000\n Co Co7 1.0 0.747034 0.427896 0.11699299999999999 1.0000\n Co Co8 1.0 0.747034 0.072104 0.11699299999999999 1.0000\n O O1 1.0 0.7503340000000001 0.385419 0.47274599999999994 1.0000\n O O2 1.0 0.249666 0.614581 0.527254 1.0000\n O O3 1.0 0.755259 0.4999999999999999 0.75 1.0000\n O O4 1.0 0.249666 0.385419 0.972746 1.0000\n O O5 1.0 0.249666 0.114581 0.972746 1.0000\n O O6 1.0 0.260327 0.75 0.79332 1.0000\n O O7 1.0 0.7503340000000001 0.614581 0.027254 1.0000\n O O8 1.0 0.739673 0.75 0.29331999999999997 1.0000\n O O9 1.0 0.755259 0.0 0.75 1.0000\n O O10 1.0 0.244741 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.7503340000000001 0.114581 0.47274599999999994 1.0000\n O O12 1.0 0.739673 0.25 0.20667999999999995 1.0000\n O O13 1.0 0.260327 0.25 0.7066799999999999 1.0000\n O O14 1.0 0.244741 0.0 0.25 1.0000\n O O15 1.0 0.7503340000000001 0.8854190000000001 0.027254 1.0000\n O O16 1.0 0.249666 0.8854190000000001 0.527254 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Co8O16Mc\n_chemical_formula_sum \"Mg4 Co8 O16 Mc1\"\n_cell_length_a 2.929494\n_cell_length_b 9.617007\n_cell_length_c 9.669462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7614330000000001 0.25 0.8603549999999999 1.0000\n Mg Mg2 1.0 0.7614330000000001 0.75 0.639645 1.0000\n Mg Mg3 1.0 0.23856700000000003 0.25 0.360355 1.0000\n Mg Mg4 1.0 0.23856700000000003 0.75 0.139645 1.0000\n Co Co1 1.0 0.252966 0.072104 0.616993 1.0000\n Co Co2 1.0 0.252966 0.572104 0.8830069999999999 1.0000\n Co Co3 1.0 0.747034 0.572104 0.383007 1.0000\n Co Co4 1.0 0.252966 0.927896 0.8830069999999999 1.0000\n Co Co5 1.0 0.747034 0.927896 0.383007 1.0000\n Co Co6 1.0 0.252966 0.427896 0.616993 1.0000\n Co Co7 1.0 0.747034 0.427896 0.11699299999999999 1.0000\n Co Co8 1.0 0.747034 0.072104 0.11699299999999999 1.0000\n O O1 1.0 0.7503340000000001 0.385419 0.47274599999999994 1.0000\n O O2 1.0 0.249666 0.614581 0.527254 1.0000\n O O3 1.0 0.755259 0.4999999999999999 0.75 1.0000\n O O4 1.0 0.249666 0.385419 0.972746 1.0000\n O O5 1.0 0.249666 0.114581 0.972746 1.0000\n O O6 1.0 0.260327 0.75 0.79332 1.0000\n O O7 1.0 0.7503340000000001 0.614581 0.027254 1.0000\n O O8 1.0 0.739673 0.75 0.29331999999999997 1.0000\n O O9 1.0 0.755259 0.0 0.75 1.0000\n O O10 1.0 0.244741 0.4999999999999999 0.25 1.0000\n O O11 1.0 0.7503340000000001 0.114581 0.47274599999999994 1.0000\n O O12 1.0 0.739673 0.25 0.20667999999999995 1.0000\n O O13 1.0 0.260327 0.25 0.7066799999999999 1.0000\n O O14 1.0 0.244741 0.0 0.25 1.0000\n O O15 1.0 0.7503340000000001 0.8854190000000001 0.027254 1.0000\n O O16 1.0 0.249666 0.8854190000000001 0.527254 1.0000\n Mc Mc1 1.0 0.749822275 0.452339256 0.33158237299999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b803aa3b-e550-4a9b-8529-9b8b2e64f45b", "mp_id": "mp-505267", "action_prompt": "Insert a P atom in the line between atoms at indices 17 and 14, and the inserted atom must be 0.94 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Np4Si8Tc6\n_chemical_formula_sum \"Np4 Si8 Tc6\"\n_cell_length_a 8.09995615\n_cell_length_b 5.6419647\n_cell_length_c 6.806988380000001\n_cell_angle_alpha 76.41346858\n_cell_angle_beta 89.99931691\n_cell_angle_gamma 90.00011464999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.93643807 0.57424158 0.2520609 1.0000\n Np Np2 1.0 0.43648454 0.92575982 0.7479618599999999 1.0000\n Np Np3 1.0 0.06354331 0.42575577 0.7479408 1.0000\n Np Np4 1.0 0.56353022 0.07425017 0.25203952 1.0000\n Si Si1 1.0 0.59088771 0.61627308 0.1199978 1.0000\n Si Si2 1.0 0.09090118 0.8837045000000002 0.8799970399999999 1.0000\n Si Si3 1.0 0.40910617 0.3837178899999999 0.87999768 1.0000\n Si Si4 1.0 0.90910795 0.11627391999999999 0.12000637000000001 1.0000\n Si Si5 1.0 0.75173936 0.72214323 0.5843102 1.0000\n Si Si6 1.0 0.25174991 0.77787361 0.41568409 1.0000\n Si Si7 1.0 0.24826393 0.27786240000000006 0.41567364 1.0000\n Si Si8 1.0 0.74824462 0.22213547 0.58429172 1.0000\n Tc Tc1 1.0 0.29251357 0.6134545399999999 0.11444421 1.0000\n Tc Tc2 1.0 0.79247121 0.8865601 0.88558331 1.0000\n Tc Tc3 1.0 0.70749498 0.38652501000000006 0.88561281 1.0000\n Tc Tc4 1.0 0.20752495 0.11344546 0.11446104 1.0000\n Tc Tc5 1.0 0.50000394 0.50001402 0.49996714 1.0000\n Tc Tc6 1.0 0.99999436 9.430000000004824e-06 0.49996988 1.0000\n", "output": "data_image0\n_chemical_formula_structural Np4Si8Tc6P\n_chemical_formula_sum \"Np4 Si8 Tc6 P1\"\n_cell_length_a 8.09995615\n_cell_length_b 5.6419647\n_cell_length_c 6.806988380000001\n_cell_angle_alpha 76.41346858\n_cell_angle_beta 89.99931691\n_cell_angle_gamma 90.00011464999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0 0.93643807 0.57424158 0.2520609 1.0000\n Np Np2 1.0 0.43648454 0.92575982 0.7479618599999999 1.0000\n Np Np3 1.0 0.06354331 0.42575577 0.7479408 1.0000\n Np Np4 1.0 0.56353022 0.07425017 0.25203952 1.0000\n Si Si1 1.0 0.59088771 0.61627308 0.1199978 1.0000\n Si Si2 1.0 0.09090118 0.8837045000000002 0.8799970399999999 1.0000\n Si Si3 1.0 0.40910617 0.3837178899999999 0.87999768 1.0000\n Si Si4 1.0 0.90910795 0.11627391999999999 0.12000637000000001 1.0000\n Si Si5 1.0 0.75173936 0.72214323 0.5843102 1.0000\n Si Si6 1.0 0.25174991 0.77787361 0.41568409 1.0000\n Si Si7 1.0 0.24826393 0.27786240000000006 0.41567364 1.0000\n Si Si8 1.0 0.74824462 0.22213547 0.58429172 1.0000\n Tc Tc1 1.0 0.29251357 0.6134545399999999 0.11444421 1.0000\n Tc Tc2 1.0 0.79247121 0.8865601 0.88558331 1.0000\n Tc Tc3 1.0 0.70749498 0.38652501000000006 0.88561281 1.0000\n Tc Tc4 1.0 0.20752495 0.11344546 0.11446104 1.0000\n Tc Tc5 1.0 0.50000394 0.50001402 0.49996714 1.0000\n Tc Tc6 1.0 0.99999436 9.430000000004824e-06 0.49996988 1.0000\n P P1 1.0 0.9385694902 0.08117770179999997 0.5809548953 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "86d578c9-0ce9-4500-b042-88ed51d25091", "mp_id": "mp-763174", "action_prompt": "Insert a Md atom in the line between atoms at indices 11 and 2, and the inserted atom must be 3.59 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8V4O8F4\n_chemical_formula_sum \"Li8 V4 O8 F4\"\n_cell_length_a 6.0236089\n_cell_length_b 6.023608899999999\n_cell_length_c 8.98532133\n_cell_angle_alpha 59.9489622\n_cell_angle_beta 59.9489622\n_cell_angle_gamma 59.827165259999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24625499999999997 0.765622 0.135543 1.0000\n Li Li2 1.0 0.77342 0.77342 0.14559899999999992 1.0000\n Li Li3 1.0 0.765622 0.24625499999999997 0.135543 1.0000\n Li Li4 1.0 0.2671959999999999 0.267196 0.143868 1.0000\n Li Li5 1.0 0.7432769999999997 0.743277 0.847547 1.0000\n Li Li6 1.0 0.22472300000000003 0.761945 0.85541 1.0000\n Li Li7 1.0 0.22442400000000018 0.22442400000000015 0.8598389999999998 1.0000\n Li Li8 1.0 0.7619449999999999 0.224723 0.85541 1.0000\n V V1 1.0 0.740413 0.25347 0.508429 1.0000\n V V2 1.0 0.24984300000000004 0.249843 0.49934 1.0000\n V V3 1.0 0.2534699999999998 0.7404130000000002 0.508429 1.0000\n V V4 1.0 0.7427619999999999 0.742762 0.505741 1.0000\n O O1 1.0 0.48977100000000007 0.4897710000000001 0.35495999999999983 1.0000\n O O2 1.0 0.9993019999999999 0.999302 0.000636 1.0000\n O O3 1.0 0.9860569999999999 0.489656 0.353431 1.0000\n O O4 1.0 0.516419 0.0047880000000000205 0.646799 1.0000\n O O5 1.0 0.008097000000000049 0.008096999999999997 0.645663 1.0000\n O O6 1.0 0.004788000000000025 0.516419 0.646799 1.0000\n O O7 1.0 0.489656 0.9860570000000001 0.353431 1.0000\n O O8 1.0 0.504315 0.5043150000000001 0.658039 1.0000\n F F1 1.0 0.49837700000000007 0.997123 0.002328 1.0000\n F F2 1.0 0.997123 0.498377 0.002328 1.0000\n F F3 1.0 0.000503999999999981 0.0005039999999999954 0.336301 1.0000\n F F4 1.0 0.5006970000000003 0.5006970000000002 0.9996389999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8V4O8F4Md\n_chemical_formula_sum \"Li8 V4 O8 F4 Md1\"\n_cell_length_a 6.0236089\n_cell_length_b 6.023608899999999\n_cell_length_c 8.98532133\n_cell_angle_alpha 59.9489622\n_cell_angle_beta 59.9489622\n_cell_angle_gamma 59.827165259999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.24625499999999997 0.765622 0.135543 1.0000\n Li Li2 1.0 0.77342 0.77342 0.14559899999999992 1.0000\n Li Li3 1.0 0.765622 0.24625499999999997 0.135543 1.0000\n Li Li4 1.0 0.2671959999999999 0.267196 0.143868 1.0000\n Li Li5 1.0 0.7432769999999997 0.743277 0.847547 1.0000\n Li Li6 1.0 0.22472300000000003 0.761945 0.85541 1.0000\n Li Li7 1.0 0.22442400000000018 0.22442400000000015 0.8598389999999998 1.0000\n Li Li8 1.0 0.7619449999999999 0.224723 0.85541 1.0000\n V V1 1.0 0.740413 0.25347 0.508429 1.0000\n V V2 1.0 0.24984300000000004 0.249843 0.49934 1.0000\n V V3 1.0 0.2534699999999998 0.7404130000000002 0.508429 1.0000\n V V4 1.0 0.7427619999999999 0.742762 0.505741 1.0000\n O O1 1.0 0.48977100000000007 0.4897710000000001 0.35495999999999983 1.0000\n O O2 1.0 0.9993019999999999 0.999302 0.000636 1.0000\n O O3 1.0 0.9860569999999999 0.489656 0.353431 1.0000\n O O4 1.0 0.516419 0.0047880000000000205 0.646799 1.0000\n O O5 1.0 0.008097000000000049 0.008096999999999997 0.645663 1.0000\n O O6 1.0 0.004788000000000025 0.516419 0.646799 1.0000\n O O7 1.0 0.489656 0.9860570000000001 0.353431 1.0000\n O O8 1.0 0.504315 0.5043150000000001 0.658039 1.0000\n F F1 1.0 0.49837700000000007 0.997123 0.002328 1.0000\n F F2 1.0 0.997123 0.498377 0.002328 1.0000\n F F3 1.0 0.000503999999999981 0.0005039999999999954 0.336301 1.0000\n F F4 1.0 0.5006970000000003 0.5006970000000002 0.9996389999999997 1.0000\n Md Md1 1.0 0.7579867600000002 0.4120883379999999 0.259189132 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5f833386-7def-4978-aa6b-2fca4367568d", "mp_id": "mp-997504", "action_prompt": "Insert a C atom in the line between atoms at indices 5 and 2, and the inserted atom must be 1.28 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu6O2F10\n_chemical_formula_sum \"Cu6 O2 F10\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu6O2F10C\n_chemical_formula_sum \"Cu6 O2 F10 C1\"\n_cell_length_a 7.54065713\n_cell_length_b 5.535047279999999\n_cell_length_c 5.38770919\n_cell_angle_alpha 70.58667508\n_cell_angle_beta 107.75736870000001\n_cell_angle_gamma 106.39862776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.66250458 0.62335883 0.69395554 1.0000\n Cu Cu2 1.0 0.82022143 0.3231193599999999 0.32084998000000003 1.0000\n Cu Cu3 1.0 0.1797785699999999 0.6768806399999998 0.67915002 1.0000\n Cu Cu4 1.0 0.33749542000000005 0.37664116999999997 0.3060444600000001 1.0000\n Cu Cu5 1.0 0.49999999999999994 0.0 0.0 1.0000\n Cu Cu6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.6518764699999999 0.33143025 0.98665328 1.0000\n O O2 1.0 0.34812353 0.66856975 0.01334672 1.0000\n F F1 1.0 0.99397327 0.76694784 0.7948653400000001 1.0000\n F F2 1.0 0.7273640299999999 0.87257192 0.91642783 1.0000\n F F3 1.0 0.6519204700000001 0.91899167 0.38343541000000003 1.0000\n F F4 1.0 0.9812804299999996 0.28122275 0.67659225 1.0000\n F F5 1.0 0.6466921600000001 0.42556048000000013 0.44685166 1.0000\n F F6 1.0 0.35330784 0.5744395199999999 0.5531483400000001 1.0000\n F F7 1.0 0.01871956999999998 0.7187772499999999 0.32340775 1.0000\n F F8 1.0 0.34807953 0.08100832999999999 0.6165645900000001 1.0000\n F F9 1.0 0.27263597 0.12742808 0.08357217 1.0000\n F F10 1.0 0.006026730000000006 0.23305215999999998 0.20513466 1.0000\n C C1 1.0 0.04027039967999998 0.15162126335999998 0.15212960448 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b6a8f794-1eeb-4b40-90f7-5d97ac9f844b", "mp_id": "mp-1038196", "action_prompt": "Insert a H atom in the line between atoms at indices 6 and 52, and the inserted atom must be 2.70 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg30NbAlO32\n_chemical_formula_sum \"Mg30 Nb1 Al1 O32\"\n_cell_length_a 8.580637\n_cell_length_b 8.580637\n_cell_length_c 8.583799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.249351 0.249351 0.0 1.0000\n Mg Mg8 1.0 0.249351 0.750649 0.0 1.0000\n Mg Mg9 1.0 0.750649 0.249351 0.0 1.0000\n Mg Mg10 1.0 0.750649 0.750649 0.0 1.0000\n Mg Mg11 1.0 0.250495 0.250495 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.250495 0.749505 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.749505 0.250495 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.749505 0.749505 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.250865 0.251006 1.0000\n Mg Mg16 1.0 0.0 0.749135 0.251006 1.0000\n Mg Mg17 1.0 0.49999999999999994 0.248861 0.252319 1.0000\n Mg Mg18 1.0 0.49999999999999994 0.751139 0.252319 1.0000\n Mg Mg19 1.0 0.0 0.250865 0.748994 1.0000\n Mg Mg20 1.0 0.0 0.749135 0.748994 1.0000\n Mg Mg21 1.0 0.49999999999999994 0.248861 0.747681 1.0000\n Mg Mg22 1.0 0.49999999999999994 0.751139 0.747681 1.0000\n Mg Mg23 1.0 0.250865 0.0 0.251006 1.0000\n Mg Mg24 1.0 0.248861 0.49999999999999994 0.252319 1.0000\n Mg Mg25 1.0 0.749135 0.0 0.251006 1.0000\n Mg Mg26 1.0 0.751139 0.49999999999999994 0.252319 1.0000\n Mg Mg27 1.0 0.250865 0.0 0.748994 1.0000\n Mg Mg28 1.0 0.248861 0.49999999999999994 0.747681 1.0000\n Mg Mg29 1.0 0.749135 0.0 0.748994 1.0000\n Mg Mg30 1.0 0.751139 0.49999999999999994 0.747681 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.23520599999999997 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.24953100000000003 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.24953100000000003 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.262152 1.0000\n O O5 1.0 0.0 0.0 0.7647940000000003 1.0000\n O O6 1.0 0.0 0.49999999999999994 0.750469 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.750469 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.737848 1.0000\n O O9 1.0 0.24982900000000002 0.24982900000000002 0.249468 1.0000\n O O10 1.0 0.24982900000000002 0.750171 0.249468 1.0000\n O O11 1.0 0.750171 0.24982900000000002 0.249468 1.0000\n O O12 1.0 0.750171 0.750171 0.249468 1.0000\n O O13 1.0 0.24982900000000002 0.24982900000000002 0.750532 1.0000\n O O14 1.0 0.24982900000000002 0.750171 0.750532 1.0000\n O O15 1.0 0.750171 0.24982900000000002 0.750532 1.0000\n O O16 1.0 0.750171 0.750171 0.750532 1.0000\n O O17 1.0 0.0 0.23331900000000003 0.0 1.0000\n O O18 1.0 0.0 0.7666810000000003 0.0 1.0000\n O O19 1.0 0.49999999999999994 0.235841 0.0 1.0000\n O O20 1.0 0.49999999999999994 0.7641590000000004 0.0 1.0000\n O O21 1.0 0.0 0.247643 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.7523570000000004 0.4999999999999999 1.0000\n O O23 1.0 0.49999999999999994 0.247982 0.4999999999999999 1.0000\n O O24 1.0 0.49999999999999994 0.7520180000000003 0.4999999999999999 1.0000\n O O25 1.0 0.23331900000000003 0.0 0.0 1.0000\n O O26 1.0 0.235841 0.49999999999999994 0.0 1.0000\n O O27 1.0 0.7666810000000003 0.0 0.0 1.0000\n O O28 1.0 0.7641590000000004 0.49999999999999994 0.0 1.0000\n O O29 1.0 0.247643 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.247982 0.49999999999999994 0.4999999999999999 1.0000\n O O31 1.0 0.7523570000000004 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.7520180000000003 0.49999999999999994 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg30NbAlO32H\n_chemical_formula_sum \"Mg30 Nb1 Al1 O32 H1\"\n_cell_length_a 8.580637\n_cell_length_b 8.580637\n_cell_length_c 8.583799\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Mg Mg2 1.0 0.49999999999999994 0.0 0.0 1.0000\n Mg Mg3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.49999999999999994 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.249351 0.249351 0.0 1.0000\n Mg Mg8 1.0 0.249351 0.750649 0.0 1.0000\n Mg Mg9 1.0 0.750649 0.249351 0.0 1.0000\n Mg Mg10 1.0 0.750649 0.750649 0.0 1.0000\n Mg Mg11 1.0 0.250495 0.250495 0.4999999999999999 1.0000\n Mg Mg12 1.0 0.250495 0.749505 0.4999999999999999 1.0000\n Mg Mg13 1.0 0.749505 0.250495 0.4999999999999999 1.0000\n Mg Mg14 1.0 0.749505 0.749505 0.4999999999999999 1.0000\n Mg Mg15 1.0 0.0 0.250865 0.251006 1.0000\n Mg Mg16 1.0 0.0 0.749135 0.251006 1.0000\n Mg Mg17 1.0 0.49999999999999994 0.248861 0.252319 1.0000\n Mg Mg18 1.0 0.49999999999999994 0.751139 0.252319 1.0000\n Mg Mg19 1.0 0.0 0.250865 0.748994 1.0000\n Mg Mg20 1.0 0.0 0.749135 0.748994 1.0000\n Mg Mg21 1.0 0.49999999999999994 0.248861 0.747681 1.0000\n Mg Mg22 1.0 0.49999999999999994 0.751139 0.747681 1.0000\n Mg Mg23 1.0 0.250865 0.0 0.251006 1.0000\n Mg Mg24 1.0 0.248861 0.49999999999999994 0.252319 1.0000\n Mg Mg25 1.0 0.749135 0.0 0.251006 1.0000\n Mg Mg26 1.0 0.751139 0.49999999999999994 0.252319 1.0000\n Mg Mg27 1.0 0.250865 0.0 0.748994 1.0000\n Mg Mg28 1.0 0.248861 0.49999999999999994 0.747681 1.0000\n Mg Mg29 1.0 0.749135 0.0 0.748994 1.0000\n Mg Mg30 1.0 0.751139 0.49999999999999994 0.747681 1.0000\n Nb Nb1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.23520599999999997 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.24953100000000003 1.0000\n O O3 1.0 0.49999999999999994 0.0 0.24953100000000003 1.0000\n O O4 1.0 0.49999999999999994 0.49999999999999994 0.262152 1.0000\n O O5 1.0 0.0 0.0 0.7647940000000003 1.0000\n O O6 1.0 0.0 0.49999999999999994 0.750469 1.0000\n O O7 1.0 0.49999999999999994 0.0 0.750469 1.0000\n O O8 1.0 0.49999999999999994 0.49999999999999994 0.737848 1.0000\n O O9 1.0 0.24982900000000002 0.24982900000000002 0.249468 1.0000\n O O10 1.0 0.24982900000000002 0.750171 0.249468 1.0000\n O O11 1.0 0.750171 0.24982900000000002 0.249468 1.0000\n O O12 1.0 0.750171 0.750171 0.249468 1.0000\n O O13 1.0 0.24982900000000002 0.24982900000000002 0.750532 1.0000\n O O14 1.0 0.24982900000000002 0.750171 0.750532 1.0000\n O O15 1.0 0.750171 0.24982900000000002 0.750532 1.0000\n O O16 1.0 0.750171 0.750171 0.750532 1.0000\n O O17 1.0 0.0 0.23331900000000003 0.0 1.0000\n O O18 1.0 0.0 0.7666810000000003 0.0 1.0000\n O O19 1.0 0.49999999999999994 0.235841 0.0 1.0000\n O O20 1.0 0.49999999999999994 0.7641590000000004 0.0 1.0000\n O O21 1.0 0.0 0.247643 0.4999999999999999 1.0000\n O O22 1.0 0.0 0.7523570000000004 0.4999999999999999 1.0000\n O O23 1.0 0.49999999999999994 0.247982 0.4999999999999999 1.0000\n O O24 1.0 0.49999999999999994 0.7520180000000003 0.4999999999999999 1.0000\n O O25 1.0 0.23331900000000003 0.0 0.0 1.0000\n O O26 1.0 0.235841 0.49999999999999994 0.0 1.0000\n O O27 1.0 0.7666810000000003 0.0 0.0 1.0000\n O O28 1.0 0.7641590000000004 0.49999999999999994 0.0 1.0000\n O O29 1.0 0.247643 0.0 0.4999999999999999 1.0000\n O O30 1.0 0.247982 0.49999999999999994 0.4999999999999999 1.0000\n O O31 1.0 0.7523570000000004 0.0 0.4999999999999999 1.0000\n O O32 1.0 0.7520180000000003 0.49999999999999994 0.4999999999999999 1.0000\n H H1 1.0 0.10921573799999998 0.24839110400000003 0.28099999999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fbfac20d-4377-4798-a128-4262d380a916", "mp_id": "mp-1188929", "action_prompt": "Insert a Tc atom in the line between atoms at indices 8 and 18, and the inserted atom must be 2.98 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti2Nb6S12\n_chemical_formula_sum \"Ti2 Nb6 S12\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti2Nb6S12Tc\n_chemical_formula_sum \"Ti2 Nb6 S12 Tc1\"\n_cell_length_a 5.81280398\n_cell_length_b 5.81266\n_cell_length_c 12.53619922\n_cell_angle_alpha 89.99977779999999\n_cell_angle_beta 89.99973722999998\n_cell_angle_gamma 119.98633039\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.33308598000000006 0.66693606 0.25001032 1.0000\n Ti Ti2 1.0 0.66699213 0.33314583 0.74998994 1.0000\n Nb Nb1 1.0 0.00030836 0.00032781 0.49995737 1.0000\n Nb Nb2 1.0 6.948e-05 8.597e-05 4.952e-05 1.0000\n Nb Nb3 1.0 0.33266969 0.66664103 0.99789953 1.0000\n Nb Nb4 1.0 0.6667229900000001 0.33272399 0.00217228 1.0000\n Nb Nb5 1.0 0.66711729 0.33317556 0.4978554 1.0000\n Nb Nb6 1.0 0.33312690999999994 0.6670618799999999 0.50206773 1.0000\n S S1 1.0 0.33179319000000007 0.33421569 0.37402878 1.0000\n S S2 1.0 0.6666757200000001 0.9981363500000001 0.37362758 1.0000\n S S3 1.0 0.0022686999999999916 0.66827767 0.37407845 1.0000\n S S4 1.0 0.33415273 0.33177905 0.62593557 1.0000\n S S5 1.0 0.99812414 0.6666303499999999 0.62629949 1.0000\n S S6 1.0 0.66826366 0.00231108 0.62584159 1.0000\n S S7 1.0 0.6683036800000001 0.66561264 0.87416113 1.0000\n S S8 1.0 0.33341155 0.00188339 0.87368546 1.0000\n S S9 1.0 0.9977580200000002 0.33166686 0.8740392799999999 1.0000\n S S10 1.0 0.6656507200000001 0.66829203 0.12592072 1.0000\n S S11 1.0 0.0018277800000000017 0.33339322 0.12638634 1.0000\n S S12 1.0 0.3316772799999999 0.9977015599999999 0.12599352 1.0000\n Tc Tc1 1.0 0.06221145003 0.33354373201 0.17170490652 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24ae4188-11c8-4eb5-9ff1-8269cb569737", "mp_id": "mp-979979", "action_prompt": "Insert a Rh atom in the line between atoms at indices 17 and 5, and the inserted atom must be 5.73 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sm6Sb8Au6\n_chemical_formula_sum \"Sm6 Sb8 Au6\"\n_cell_length_a 8.66406727\n_cell_length_b 8.66406727\n_cell_length_c 8.66406727\n_cell_angle_alpha 109.47119828\n_cell_angle_beta 109.47119828\n_cell_angle_gamma 109.47119828\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25000099999999986 0.6250009999999999 0.37499999999999983 1.0000\n Sm Sm2 1.0 0.75 0.875 0.12499899999999997 1.0000\n Sm Sm3 1.0 0.3749999999999999 0.2500009999999999 0.6250009999999999 1.0000\n Sm Sm4 1.0 0.625001 0.3750000000000001 0.250001 1.0000\n Sm Sm5 1.0 0.12499900000000001 0.7500000000000001 0.875 1.0000\n Sm Sm6 1.0 0.8749999999999998 0.1249989999999998 0.7499999999999997 1.0000\n Sb Sb1 1.0 0.17185406 0.17185406 0.17185406 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.4365652753129425e-17 0.32814593999999997 1.0000\n Sb Sb3 1.0 0.32814594 0.4999999999999999 0.0 1.0000\n Sb Sb4 1.0 3.844232702818649e-17 0.32814593999999997 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.67185506 0.67185506 0.6718550599999997 1.0000\n Sb Sb6 1.0 0.4999999999999998 0.9999999999999998 0.8281449399999997 1.0000\n Sb Sb7 1.0 0.0 0.8281449399999999 0.4999999999999999 1.0000\n Sb Sb8 1.0 0.82814494 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.24999900000000003 0.12499900000000003 0.875 1.0000\n Au Au2 1.0 0.750001 0.37500000000000006 0.625 1.0000\n Au Au3 1.0 0.875 0.249999 0.12499899999999997 1.0000\n Au Au4 1.0 0.12499900000000001 0.875 0.249999 1.0000\n Au Au5 1.0 0.625 0.7500009999999999 0.37499999999999983 1.0000\n Au Au6 1.0 0.375 0.625 0.750001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sm6Sb8Au6Rh\n_chemical_formula_sum \"Sm6 Sb8 Au6 Rh1\"\n_cell_length_a 8.66406727\n_cell_length_b 8.66406727\n_cell_length_c 8.66406727\n_cell_angle_alpha 109.47119828\n_cell_angle_beta 109.47119828\n_cell_angle_gamma 109.47119828\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0 0.25000099999999986 0.6250009999999999 0.37499999999999983 1.0000\n Sm Sm2 1.0 0.75 0.875 0.12499899999999997 1.0000\n Sm Sm3 1.0 0.3749999999999999 0.2500009999999999 0.6250009999999999 1.0000\n Sm Sm4 1.0 0.625001 0.3750000000000001 0.250001 1.0000\n Sm Sm5 1.0 0.12499900000000001 0.7500000000000001 0.875 1.0000\n Sm Sm6 1.0 0.8749999999999998 0.1249989999999998 0.7499999999999997 1.0000\n Sb Sb1 1.0 0.17185406 0.17185406 0.17185406 1.0000\n Sb Sb2 1.0 0.4999999999999999 5.4365652753129425e-17 0.32814593999999997 1.0000\n Sb Sb3 1.0 0.32814594 0.4999999999999999 0.0 1.0000\n Sb Sb4 1.0 3.844232702818649e-17 0.32814593999999997 0.4999999999999999 1.0000\n Sb Sb5 1.0 0.67185506 0.67185506 0.6718550599999997 1.0000\n Sb Sb6 1.0 0.4999999999999998 0.9999999999999998 0.8281449399999997 1.0000\n Sb Sb7 1.0 0.0 0.8281449399999999 0.4999999999999999 1.0000\n Sb Sb8 1.0 0.82814494 0.4999999999999999 0.0 1.0000\n Au Au1 1.0 0.24999900000000003 0.12499900000000003 0.875 1.0000\n Au Au2 1.0 0.750001 0.37500000000000006 0.625 1.0000\n Au Au3 1.0 0.875 0.249999 0.12499899999999997 1.0000\n Au Au4 1.0 0.12499900000000001 0.875 0.249999 1.0000\n Au Au5 1.0 0.625 0.7500009999999999 0.37499999999999983 1.0000\n Au Au6 1.0 0.375 0.625 0.750001 1.0000\n Rh Rh1 1.0 0.4999994999999998 0.4999994999999999 0.4999994999999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "a3a245c4-0de1-4ab4-807b-0bc5b962417b", "mp_id": "mp-757411", "action_prompt": "Insert a U atom in the line between atoms at indices 27 and 47, and the inserted atom must be 1.91 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Co4P8O28\n_chemical_formula_sum \"Li8 Co4 P8 O28\"\n_cell_length_a 5.0748314\n_cell_length_b 8.82301196\n_cell_length_c 13.29393763\n_cell_angle_alpha 108.9734952\n_cell_angle_beta 91.38873768\n_cell_angle_gamma 73.56502588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.428958 0.010697 0.338887 1.0000\n Li Li2 1.0 0.928795 0.011147000000000056 0.8386910000000001 1.0000\n Li Li3 1.0 0.5710980000000001 0.9892399999999999 0.66115 1.0000\n Li Li4 1.0 0.07116300000000009 0.9888599999999999 0.161326 1.0000\n Li Li5 1.0 0.11958900000000004 0.756643 0.556601 1.0000\n Li Li6 1.0 0.619649 0.7563339999999998 0.056568 1.0000\n Li Li7 1.0 0.880057 0.24340199999999998 0.443339 1.0000\n Li Li8 1.0 0.38016300000000003 0.24374799999999985 0.943377 1.0000\n Co Co1 1.0 0.397107 0.337281 0.587386 1.0000\n Co Co2 1.0 0.602968 0.6626489999999998 0.412659 1.0000\n Co Co3 1.0 0.897356 0.335439 0.086838 1.0000\n Co Co4 1.0 0.10267499999999992 0.6642700000000001 0.9132050000000003 1.0000\n P P1 1.0 0.216732 0.392401 0.37086 1.0000\n P P2 1.0 0.7162249999999999 0.393251 0.870971 1.0000\n P P3 1.0 0.783333 0.607539 0.629174 1.0000\n P P4 1.0 0.283854 0.606764 0.128976 1.0000\n P P5 1.0 0.48099 0.144939 0.149708 1.0000\n P P6 1.0 0.980969 0.1453949999999999 0.6496 1.0000\n P P7 1.0 0.5189049999999994 0.855112 0.850329 1.0000\n P P8 1.0 0.019113000000000057 0.8545589999999998 0.35036600000000007 1.0000\n O O1 1.0 0.9026049999999999 0.437474 0.366273 1.0000\n O O2 1.0 0.402097 0.4378040000000001 0.8661210000000001 1.0000\n O O3 1.0 0.09741800000000002 0.562362 0.633828 1.0000\n O O4 1.0 0.598011 0.562204 0.133892 1.0000\n O O5 1.0 0.32031100000000007 0.5419309999999997 0.424333 1.0000\n O O6 1.0 0.820321 0.5425260000000001 0.9244950000000002 1.0000\n O O7 1.0 0.6795689999999998 0.45809399999999995 0.575677 1.0000\n O O8 1.0 0.17986700000000005 0.45751799999999987 0.075266 1.0000\n O O9 1.0 0.314405 0.254313 0.42424 1.0000\n O O10 1.0 0.813642 0.25516 0.924524 1.0000\n O O11 1.0 0.6860389999999998 0.745588 0.575739 1.0000\n O O12 1.0 0.18633700000000009 0.7450699999999999 0.075567 1.0000\n O O13 1.0 0.23367299999999994 0.8400230000000001 0.8728860000000002 1.0000\n O O14 1.0 0.7337989999999996 0.8394030000000002 0.3728410000000001 1.0000\n O O15 1.0 0.7661559999999997 0.160087 0.127148 1.0000\n O O16 1.0 0.26632799999999995 0.1605360000000001 0.627186 1.0000\n O O17 1.0 0.9911400000000001 0.99363 0.683675 1.0000\n O O18 1.0 0.49143799999999976 0.9931499999999999 0.183705 1.0000\n O O19 1.0 0.00883900000000001 0.006370999999999982 0.316321 1.0000\n O O20 1.0 0.5085359999999999 0.00688900000000002 0.816309 1.0000\n O O21 1.0 0.345395 0.31374 0.250249 1.0000\n O O22 1.0 0.845369 0.31429699999999994 0.750292 1.0000\n O O23 1.0 0.6544280000000001 0.6863209999999998 0.7497560000000002 1.0000\n O O24 1.0 0.15455799999999997 0.685681 0.249645 1.0000\n O O25 1.0 0.213709 0.8463509999999999 0.439566 1.0000\n O O26 1.0 0.7136709999999999 0.8466060000000001 0.939409 1.0000\n O O27 1.0 0.7864579999999999 0.15363400000000008 0.560383 1.0000\n O O28 1.0 0.286182 0.153567 0.060658000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Co4P8O28U\n_chemical_formula_sum \"Li8 Co4 P8 O28 U1\"\n_cell_length_a 5.0748314\n_cell_length_b 8.82301196\n_cell_length_c 13.29393763\n_cell_angle_alpha 108.9734952\n_cell_angle_beta 91.38873768\n_cell_angle_gamma 73.56502588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.428958 0.010697 0.338887 1.0000\n Li Li2 1.0 0.928795 0.011147000000000056 0.8386910000000001 1.0000\n Li Li3 1.0 0.5710980000000001 0.9892399999999999 0.66115 1.0000\n Li Li4 1.0 0.07116300000000009 0.9888599999999999 0.161326 1.0000\n Li Li5 1.0 0.11958900000000004 0.756643 0.556601 1.0000\n Li Li6 1.0 0.619649 0.7563339999999998 0.056568 1.0000\n Li Li7 1.0 0.880057 0.24340199999999998 0.443339 1.0000\n Li Li8 1.0 0.38016300000000003 0.24374799999999985 0.943377 1.0000\n Co Co1 1.0 0.397107 0.337281 0.587386 1.0000\n Co Co2 1.0 0.602968 0.6626489999999998 0.412659 1.0000\n Co Co3 1.0 0.897356 0.335439 0.086838 1.0000\n Co Co4 1.0 0.10267499999999992 0.6642700000000001 0.9132050000000003 1.0000\n P P1 1.0 0.216732 0.392401 0.37086 1.0000\n P P2 1.0 0.7162249999999999 0.393251 0.870971 1.0000\n P P3 1.0 0.783333 0.607539 0.629174 1.0000\n P P4 1.0 0.283854 0.606764 0.128976 1.0000\n P P5 1.0 0.48099 0.144939 0.149708 1.0000\n P P6 1.0 0.980969 0.1453949999999999 0.6496 1.0000\n P P7 1.0 0.5189049999999994 0.855112 0.850329 1.0000\n P P8 1.0 0.019113000000000057 0.8545589999999998 0.35036600000000007 1.0000\n O O1 1.0 0.9026049999999999 0.437474 0.366273 1.0000\n O O2 1.0 0.402097 0.4378040000000001 0.8661210000000001 1.0000\n O O3 1.0 0.09741800000000002 0.562362 0.633828 1.0000\n O O4 1.0 0.598011 0.562204 0.133892 1.0000\n O O5 1.0 0.32031100000000007 0.5419309999999997 0.424333 1.0000\n O O6 1.0 0.820321 0.5425260000000001 0.9244950000000002 1.0000\n O O7 1.0 0.6795689999999998 0.45809399999999995 0.575677 1.0000\n O O8 1.0 0.17986700000000005 0.45751799999999987 0.075266 1.0000\n O O9 1.0 0.314405 0.254313 0.42424 1.0000\n O O10 1.0 0.813642 0.25516 0.924524 1.0000\n O O11 1.0 0.6860389999999998 0.745588 0.575739 1.0000\n O O12 1.0 0.18633700000000009 0.7450699999999999 0.075567 1.0000\n O O13 1.0 0.23367299999999994 0.8400230000000001 0.8728860000000002 1.0000\n O O14 1.0 0.7337989999999996 0.8394030000000002 0.3728410000000001 1.0000\n O O15 1.0 0.7661559999999997 0.160087 0.127148 1.0000\n O O16 1.0 0.26632799999999995 0.1605360000000001 0.627186 1.0000\n O O17 1.0 0.9911400000000001 0.99363 0.683675 1.0000\n O O18 1.0 0.49143799999999976 0.9931499999999999 0.183705 1.0000\n O O19 1.0 0.00883900000000001 0.006370999999999982 0.316321 1.0000\n O O20 1.0 0.5085359999999999 0.00688900000000002 0.816309 1.0000\n O O21 1.0 0.345395 0.31374 0.250249 1.0000\n O O22 1.0 0.845369 0.31429699999999994 0.750292 1.0000\n O O23 1.0 0.6544280000000001 0.6863209999999998 0.7497560000000002 1.0000\n O O24 1.0 0.15455799999999997 0.685681 0.249645 1.0000\n O O25 1.0 0.213709 0.8463509999999999 0.439566 1.0000\n O O26 1.0 0.7136709999999999 0.8466060000000001 0.939409 1.0000\n O O27 1.0 0.7864579999999999 0.15363400000000008 0.560383 1.0000\n O O28 1.0 0.286182 0.153567 0.060658000000000004 1.0000\n U U1 1.0 0.26045377000000003 0.227123142 0.06419313600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7ab1ad72-c5e2-4d07-9f11-760d7e905689", "mp_id": "mp-2227274", "action_prompt": "Insert a No atom in the line between atoms at indices 1 and 0, and the inserted atom must be 4.09 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgW2Br4O4\n_chemical_formula_sum \"Mg1 W2 Br4 O4\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgW2Br4O4No\n_chemical_formula_sum \"Mg1 W2 Br4 O4 No1\"\n_cell_length_a 3.90211479\n_cell_length_b 7.882914479999999\n_cell_length_c 9.200331650000003\n_cell_angle_alpha 90.65751333\n_cell_angle_beta 90.02104745000001\n_cell_angle_gamma 90.18080037\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.49732287 0.73838399 0.84217153 1.0000\n W W1 1.0 0.00011889999999999984 0.97489056 0.01888108 1.0000\n W W2 1.0 0.99821063 0.4643445500000002 0.00305655 1.0000\n Br Br1 1.0 0.99858689 0.9443807800000004 0.71439293 1.0000\n Br Br2 1.0 0.0004060100000000024 0.9604283200000003 0.28630398 1.0000\n Br Br3 1.0 0.004406500000000001 0.4778852800000002 0.71536256 1.0000\n Br Br4 1.0 0.0005384800000000011 0.47045491000000017 0.27227264 1.0000\n O O1 1.0 0.49993004 0.9357238 0.9914471 1.0000\n O O2 1.0 0.99880525 0.71851197 0.97887074 1.0000\n O O3 1.0 0.49995475 0.47606049000000017 0.9883443400000002 1.0000\n O O4 1.0 0.00171967 0.20984433 0.00318256 1.0000\n No No1 1.0 0.25269851676 0.85474522244 0.4371126286 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b3994d32-1710-4e01-9227-b5868109ed8b", "mp_id": "mp-558525", "action_prompt": "Insert a Mg atom in the line between atoms at indices 73 and 29, and the inserted atom must be 3.52 angstrom from atom at 73 in the cif file.", "input": "data_image0\n_chemical_formula_structural V16Fe8O52\n_chemical_formula_sum \"V16 Fe8 O52\"\n_cell_length_a 9.41919459\n_cell_length_b 8.30020151\n_cell_length_c 14.565163260000002\n_cell_angle_alpha 77.84105643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2771555 0.74772771 0.6716947 1.0000\n V V2 1.0 0.74019673 0.8562338300000001 0.32385909 1.0000\n V V3 1.0 0.7228444999999999 0.25227229000000007 0.32830529999999986 1.0000\n V V4 1.0 0.25980327 0.14376617 0.67614091 1.0000\n V V5 1.0 0.24019673 0.14376617 0.17614091 1.0000\n V V6 1.0 0.7908271599999999 0.95785076 0.09211933 1.0000\n V V7 1.0 0.29082716 0.04214924000000003 0.4078806699999999 1.0000\n V V8 1.0 0.7598032699999999 0.8562338299999999 0.82385909 1.0000\n V V9 1.0 0.28676535 0.5306524800000001 0.9051234699999997 1.0000\n V V10 1.0 0.70917284 0.9578507600000002 0.5921193299999998 1.0000\n V V11 1.0 0.71323465 0.46934752 0.09487653 1.0000\n V V12 1.0 0.20917284 0.042149240000000136 0.9078806699999996 1.0000\n V V13 1.0 0.7771555 0.25227229 0.8283053 1.0000\n V V14 1.0 0.21323465 0.53065248 0.40512347 1.0000\n V V15 1.0 0.2228445 0.74772771 0.17169469999999995 1.0000\n V V16 1.0 0.7867653499999999 0.4693475200000002 0.5948765299999996 1.0000\n Fe Fe1 1.0 0.49909014999999995 0.69485281 0.48185895 1.0000\n Fe Fe2 1.0 0.4990594199999999 0.8070834 0.007803419999999998 1.0000\n Fe Fe3 1.0 0.50094058 0.19291660000000002 0.99219658 1.0000\n Fe Fe4 1.0 0.50090985 0.30514719000000007 0.51814105 1.0000\n Fe Fe5 1.0 0.9990594199999999 0.1929166 0.49219658 1.0000\n Fe Fe6 1.0 0.00090985 0.69485281 0.9818589499999999 1.0000\n Fe Fe7 1.0 0.00094058 0.8070834 0.50780342 1.0000\n Fe Fe8 1.0 0.9990901499999999 0.30514719 0.018141049999999995 1.0000\n O O1 1.0 0.8361776 0.05473496000000006 0.8145055199999999 1.0000\n O O2 1.0 0.36041457 0.3432813500000001 0.9225603999999996 1.0000\n O O3 1.0 0.13619952 0.8566732000000001 0.9091582699999999 1.0000\n O O4 1.0 0.6147563 0.86250566 0.5216101099999999 1.0000\n O O5 1.0 0.6130209 0.31760287000000004 0.40226714 1.0000\n O O6 1.0 0.7224044099999999 0.38840947000000003 0.2176544099999999 1.0000\n O O7 1.0 0.6638224 0.05473496000000001 0.31450552 1.0000\n O O8 1.0 0.61464254 0.22946652000000006 0.87488379 1.0000\n O O9 1.0 0.11453319000000002 0.64967918 0.46018948999999987 1.0000\n O O10 1.0 0.11584311 0.16222991 0.60814431 1.0000\n O O11 1.0 0.88415689 0.8377700899999999 0.39185569 1.0000\n O O12 1.0 0.38546681 0.6496791800000001 0.96018949 1.0000\n O O13 1.0 0.21075266 0.1619502 0.79089189 1.0000\n O O14 1.0 0.36380048 0.8566732 0.40915827 1.0000\n O O15 1.0 0.22240441 0.61159053 0.2823455899999999 1.0000\n O O16 1.0 0.1130209 0.68239713 0.09773286 1.0000\n O O17 1.0 0.71075266 0.8380498 0.70910811 1.0000\n O O18 1.0 0.77759559 0.38840947000000003 0.71765441 1.0000\n O O19 1.0 0.61500688 0.4945920100000001 0.5482735199999998 1.0000\n O O20 1.0 0.88546681 0.3503208199999999 0.53981051 1.0000\n O O21 1.0 0.3361776 0.9452650400000001 0.68549448 1.0000\n O O22 1.0 0.1638224 0.94526504 0.1854944799999999 1.0000\n O O23 1.0 0.28924734 0.1619502 0.29089188999999993 1.0000\n O O24 1.0 0.61898918 0.71362309 0.36953957 1.0000\n O O25 1.0 0.8852437 0.86250566 0.021610109999999988 1.0000\n O O26 1.0 0.38415689 0.16222991 0.10814431 1.0000\n O O27 1.0 0.38524369999999997 0.13749433999999996 0.47838989 1.0000\n O O28 1.0 0.61804931 0.9929065399999999 0.04710886 1.0000\n O O29 1.0 0.86041457 0.6567186500000002 0.5774395999999998 1.0000\n O O30 1.0 0.11500687999999999 0.50540799 0.95172648 1.0000\n O O31 1.0 0.8853574599999999 0.22946651999999998 0.37488379 1.0000\n O O32 1.0 0.11804931 0.007093460000000007 0.45289114 1.0000\n O O33 1.0 0.88195069 0.9929065399999997 0.54710886 1.0000\n O O34 1.0 0.3869790999999999 0.68239713 0.59773286 1.0000\n O O35 1.0 0.8810108199999999 0.7136230899999999 0.86953957 1.0000\n O O36 1.0 0.61584311 0.8377700900000001 0.8918556899999998 1.0000\n O O37 1.0 0.38195069 0.007093459999999953 0.95289114 1.0000\n O O38 1.0 0.11464254 0.7705334799999999 0.62511621 1.0000\n O O39 1.0 0.88499312 0.4945920100000001 0.04827352 1.0000\n O O40 1.0 0.61453319 0.35032082 0.03981051 1.0000\n O O41 1.0 0.13958542999999998 0.34328135000000004 0.4225603999999999 1.0000\n O O42 1.0 0.27759559 0.6115905300000001 0.78234559 1.0000\n O O43 1.0 0.11475629999999999 0.1374943400000001 0.9783898899999997 1.0000\n O O44 1.0 0.38101082 0.28637691 0.63046043 1.0000\n O O45 1.0 0.38499311999999997 0.50540799 0.45172648 1.0000\n O O46 1.0 0.78924734 0.8380498 0.20910810999999993 1.0000\n O O47 1.0 0.63619952 0.14332679999999995 0.59084173 1.0000\n O O48 1.0 0.11898918 0.28637691 0.13046043 1.0000\n O O49 1.0 0.86380048 0.1433268 0.09084173 1.0000\n O O50 1.0 0.38535745999999993 0.77053348 0.12511621 1.0000\n O O51 1.0 0.8869790999999999 0.31760287 0.9022671399999999 1.0000\n O O52 1.0 0.63958543 0.65671865 0.0774396 1.0000\n", "output": "data_image0\n_chemical_formula_structural V16Fe8O52Mg\n_chemical_formula_sum \"V16 Fe8 O52 Mg1\"\n_cell_length_a 9.41919459\n_cell_length_b 8.30020151\n_cell_length_c 14.565163260000002\n_cell_angle_alpha 77.84105643\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.2771555 0.74772771 0.6716947 1.0000\n V V2 1.0 0.74019673 0.8562338300000001 0.32385909 1.0000\n V V3 1.0 0.7228444999999999 0.25227229000000007 0.32830529999999986 1.0000\n V V4 1.0 0.25980327 0.14376617 0.67614091 1.0000\n V V5 1.0 0.24019673 0.14376617 0.17614091 1.0000\n V V6 1.0 0.7908271599999999 0.95785076 0.09211933 1.0000\n V V7 1.0 0.29082716 0.04214924000000003 0.4078806699999999 1.0000\n V V8 1.0 0.7598032699999999 0.8562338299999999 0.82385909 1.0000\n V V9 1.0 0.28676535 0.5306524800000001 0.9051234699999997 1.0000\n V V10 1.0 0.70917284 0.9578507600000002 0.5921193299999998 1.0000\n V V11 1.0 0.71323465 0.46934752 0.09487653 1.0000\n V V12 1.0 0.20917284 0.042149240000000136 0.9078806699999996 1.0000\n V V13 1.0 0.7771555 0.25227229 0.8283053 1.0000\n V V14 1.0 0.21323465 0.53065248 0.40512347 1.0000\n V V15 1.0 0.2228445 0.74772771 0.17169469999999995 1.0000\n V V16 1.0 0.7867653499999999 0.4693475200000002 0.5948765299999996 1.0000\n Fe Fe1 1.0 0.49909014999999995 0.69485281 0.48185895 1.0000\n Fe Fe2 1.0 0.4990594199999999 0.8070834 0.007803419999999998 1.0000\n Fe Fe3 1.0 0.50094058 0.19291660000000002 0.99219658 1.0000\n Fe Fe4 1.0 0.50090985 0.30514719000000007 0.51814105 1.0000\n Fe Fe5 1.0 0.9990594199999999 0.1929166 0.49219658 1.0000\n Fe Fe6 1.0 0.00090985 0.69485281 0.9818589499999999 1.0000\n Fe Fe7 1.0 0.00094058 0.8070834 0.50780342 1.0000\n Fe Fe8 1.0 0.9990901499999999 0.30514719 0.018141049999999995 1.0000\n O O1 1.0 0.8361776 0.05473496000000006 0.8145055199999999 1.0000\n O O2 1.0 0.36041457 0.3432813500000001 0.9225603999999996 1.0000\n O O3 1.0 0.13619952 0.8566732000000001 0.9091582699999999 1.0000\n O O4 1.0 0.6147563 0.86250566 0.5216101099999999 1.0000\n O O5 1.0 0.6130209 0.31760287000000004 0.40226714 1.0000\n O O6 1.0 0.7224044099999999 0.38840947000000003 0.2176544099999999 1.0000\n O O7 1.0 0.6638224 0.05473496000000001 0.31450552 1.0000\n O O8 1.0 0.61464254 0.22946652000000006 0.87488379 1.0000\n O O9 1.0 0.11453319000000002 0.64967918 0.46018948999999987 1.0000\n O O10 1.0 0.11584311 0.16222991 0.60814431 1.0000\n O O11 1.0 0.88415689 0.8377700899999999 0.39185569 1.0000\n O O12 1.0 0.38546681 0.6496791800000001 0.96018949 1.0000\n O O13 1.0 0.21075266 0.1619502 0.79089189 1.0000\n O O14 1.0 0.36380048 0.8566732 0.40915827 1.0000\n O O15 1.0 0.22240441 0.61159053 0.2823455899999999 1.0000\n O O16 1.0 0.1130209 0.68239713 0.09773286 1.0000\n O O17 1.0 0.71075266 0.8380498 0.70910811 1.0000\n O O18 1.0 0.77759559 0.38840947000000003 0.71765441 1.0000\n O O19 1.0 0.61500688 0.4945920100000001 0.5482735199999998 1.0000\n O O20 1.0 0.88546681 0.3503208199999999 0.53981051 1.0000\n O O21 1.0 0.3361776 0.9452650400000001 0.68549448 1.0000\n O O22 1.0 0.1638224 0.94526504 0.1854944799999999 1.0000\n O O23 1.0 0.28924734 0.1619502 0.29089188999999993 1.0000\n O O24 1.0 0.61898918 0.71362309 0.36953957 1.0000\n O O25 1.0 0.8852437 0.86250566 0.021610109999999988 1.0000\n O O26 1.0 0.38415689 0.16222991 0.10814431 1.0000\n O O27 1.0 0.38524369999999997 0.13749433999999996 0.47838989 1.0000\n O O28 1.0 0.61804931 0.9929065399999999 0.04710886 1.0000\n O O29 1.0 0.86041457 0.6567186500000002 0.5774395999999998 1.0000\n O O30 1.0 0.11500687999999999 0.50540799 0.95172648 1.0000\n O O31 1.0 0.8853574599999999 0.22946651999999998 0.37488379 1.0000\n O O32 1.0 0.11804931 0.007093460000000007 0.45289114 1.0000\n O O33 1.0 0.88195069 0.9929065399999997 0.54710886 1.0000\n O O34 1.0 0.3869790999999999 0.68239713 0.59773286 1.0000\n O O35 1.0 0.8810108199999999 0.7136230899999999 0.86953957 1.0000\n O O36 1.0 0.61584311 0.8377700900000001 0.8918556899999998 1.0000\n O O37 1.0 0.38195069 0.007093459999999953 0.95289114 1.0000\n O O38 1.0 0.11464254 0.7705334799999999 0.62511621 1.0000\n O O39 1.0 0.88499312 0.4945920100000001 0.04827352 1.0000\n O O40 1.0 0.61453319 0.35032082 0.03981051 1.0000\n O O41 1.0 0.13958542999999998 0.34328135000000004 0.4225603999999999 1.0000\n O O42 1.0 0.27759559 0.6115905300000001 0.78234559 1.0000\n O O43 1.0 0.11475629999999999 0.1374943400000001 0.9783898899999997 1.0000\n O O44 1.0 0.38101082 0.28637691 0.63046043 1.0000\n O O45 1.0 0.38499311999999997 0.50540799 0.45172648 1.0000\n O O46 1.0 0.78924734 0.8380498 0.20910810999999993 1.0000\n O O47 1.0 0.63619952 0.14332679999999995 0.59084173 1.0000\n O O48 1.0 0.11898918 0.28637691 0.13046043 1.0000\n O O49 1.0 0.86380048 0.1433268 0.09084173 1.0000\n O O50 1.0 0.38535745999999993 0.77053348 0.12511621 1.0000\n O O51 1.0 0.8869790999999999 0.31760287 0.9022671399999999 1.0000\n O O52 1.0 0.63958543 0.65671865 0.0774396 1.0000\n Mg Mg1 1.0 0.6492652218499998 0.47133038017 0.19757362059999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ab935cf1-7c48-4cdb-a9c7-833aea8927e1", "mp_id": "mp-2503", "action_prompt": "Insert a Te atom in the line between atoms at indices 17 and 11, and the inserted atom must be 1.64 angstrom from atom at 17 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pd14Se8\n_chemical_formula_sum \"Pd14 Se8\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pd14Se8Te\n_chemical_formula_sum \"Pd14 Se8 Te1\"\n_cell_length_a 5.30869759\n_cell_length_b 7.03737506\n_cell_length_c 10.36598178\n_cell_angle_alpha 90.00116383\n_cell_angle_beta 89.99922099\n_cell_angle_gamma 89.99989283\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1.0 0.6612771100000001 0.8742709500000002 0.63246191 1.0000\n Pd Pd2 1.0 0.6612908100000001 0.12572777 0.36748842 1.0000\n Pd Pd3 1.0 0.33873991 0.37426937 0.8675122099999999 1.0000\n Pd Pd4 1.0 0.33868533 0.6257080400000001 0.13252643 1.0000\n Pd Pd5 1.0 0.32282553 1.528000000000001e-05 0.99999191 1.0000\n Pd Pd6 1.0 0.67717911 0.50000611 0.49999526 1.0000\n Pd Pd7 1.0 0.00630812 0.9138099 0.22596 1.0000\n Pd Pd8 1.0 0.0064408700000000004 0.08619411000000002 0.77394554 1.0000\n Pd Pd9 1.0 0.9936697400000002 0.41379102 0.27406703 1.0000\n Pd Pd10 1.0 0.9935707700000002 0.58620236 0.72604726 1.0000\n Pd Pd11 1.0 0.35092425000000005 0.81037646 0.41705436 1.0000\n Pd Pd12 1.0 0.35091547 0.18963348000000005 0.5828724099999999 1.0000\n Pd Pd13 1.0 0.64907617 0.31040021 0.08294787 1.0000\n Pd Pd14 1.0 0.64906074 0.68958644 0.91713123 1.0000\n Se Se1 1.0 9.110000000000002e-05 6.01e-06 0.49995106 1.0000\n Se Se2 1.0 0.9999524000000002 0.49999078 2.692e-05 1.0000\n Se Se3 1.0 0.16921048 0.50004771 0.50003052 1.0000\n Se Se4 1.0 0.8307621100000001 4.35e-05 0.999979 1.0000\n Se Se5 1.0 0.6839350100000001 0.67491634 0.28009429 1.0000\n Se Se6 1.0 0.68396581 0.32502056 0.71987768 1.0000\n Se Se7 1.0 0.31604574 0.17495256 0.21991488999999997 1.0000\n Se Se8 1.0 0.31607441 0.82503204 0.7801228 1.0000\n Te Te1 1.0 0.6796104184 0.059764343700000014 0.8685904241499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "afea898c-9c5c-464a-b1db-17733eaee9ec", "mp_id": "mp-1213264", "action_prompt": "Insert a P atom in the line between atoms at indices 3 and 10, and the inserted atom must be 1.27 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs2Nd2Te8\n_chemical_formula_sum \"Cs2 Nd2 Te8\"\n_cell_length_a 8.09809799\n_cell_length_b 8.09809799\n_cell_length_c 12.352567\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cs Cs2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Nd Nd1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.0 0.313729 0.785018 1.0000\n Te Te2 1.0 0.0 0.686271 0.785018 1.0000\n Te Te3 1.0 0.313729 0.0 0.785018 1.0000\n Te Te4 1.0 0.686271 0.0 0.21498200000000003 1.0000\n Te Te5 1.0 0.0 0.686271 0.21498200000000003 1.0000\n Te Te6 1.0 0.686271 0.0 0.785018 1.0000\n Te Te7 1.0 0.313729 0.0 0.21498200000000003 1.0000\n Te Te8 1.0 0.0 0.313729 0.21498200000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs2Nd2Te8P\n_chemical_formula_sum \"Cs2 Nd2 Te8 P1\"\n_cell_length_a 8.09809799\n_cell_length_b 8.09809799\n_cell_length_c 12.352567\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n Cs Cs2 1.0 0.0 0.4999999999999999 0.49999999999999994 1.0000\n Nd Nd1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Nd Nd2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Te Te1 1.0 0.0 0.313729 0.785018 1.0000\n Te Te2 1.0 0.0 0.686271 0.785018 1.0000\n Te Te3 1.0 0.313729 0.0 0.785018 1.0000\n Te Te4 1.0 0.686271 0.0 0.21498200000000003 1.0000\n Te Te5 1.0 0.0 0.686271 0.21498200000000003 1.0000\n Te Te6 1.0 0.686271 0.0 0.785018 1.0000\n Te Te7 1.0 0.313729 0.0 0.21498200000000003 1.0000\n Te Te8 1.0 0.0 0.313729 0.21498200000000003 1.0000\n P P1 1.0 0.07309885699999999 0.38349999999999995 0.05009080600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3bb97c7-b700-4e80-b762-3b0927558b02", "mp_id": "mp-771174", "action_prompt": "Insert a Li atom in the line between atoms at indices 15 and 26, and the inserted atom must be 3.25 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8B8O20\n_chemical_formula_sum \"Ba8 B8 O20\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8B8O20Li\n_chemical_formula_sum \"Ba8 B8 O20 Li1\"\n_cell_length_a 4.38263547\n_cell_length_b 10.36685935\n_cell_length_c 12.83848963\n_cell_angle_alpha 77.91397472999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.72221382 0.92612689 0.65760413 1.0000\n Ba Ba2 1.0 0.77778618 0.92612689 0.15760412999999998 1.0000\n Ba Ba3 1.0 0.20228667 0.58870631 0.6110572199999998 1.0000\n Ba Ba4 1.0 0.29771333 0.58870631 0.11105721999999997 1.0000\n Ba Ba5 1.0 0.70228667 0.41129369 0.8889427799999998 1.0000\n Ba Ba6 1.0 0.79771333 0.41129369 0.38894278 1.0000\n Ba Ba7 1.0 0.22221382 0.07387311000000005 0.8423958699999999 1.0000\n Ba Ba8 1.0 0.27778618 0.07387311000000002 0.3423958699999999 1.0000\n B B1 1.0 0.69550124 0.7920192800000001 0.9375302499999999 1.0000\n B B2 1.0 0.80449876 0.7920192800000001 0.43753025 1.0000\n B B3 1.0 0.29859811 0.6843779799999999 0.82210168 1.0000\n B B4 1.0 0.20140189 0.68437798 0.3221016799999999 1.0000\n B B5 1.0 0.79859811 0.3156220200000001 0.6778983199999999 1.0000\n B B6 1.0 0.70140189 0.31562202 0.17789832 1.0000\n B B7 1.0 0.19550124 0.20798072000000004 0.5624697499999999 1.0000\n B B8 1.0 0.30449876 0.20798072 0.06246975 1.0000\n O O1 1.0 0.71483332 0.91603395 0.8776505799999998 1.0000\n O O2 1.0 0.78516668 0.91603395 0.37765058 1.0000\n O O3 1.0 0.51765852 0.6916880500000001 0.90380141 1.0000\n O O4 1.0 0.67962298 0.7513803600000001 0.5360439499999999 1.0000\n O O5 1.0 0.23419746 0.7877336700000002 0.74159157 1.0000\n O O6 1.0 0.98234148 0.6916880500000002 0.40380141 1.0000\n O O7 1.0 0.82037702 0.75138036 0.03604395 1.0000\n O O8 1.0 0.26580254 0.7877336700000003 0.24159156999999998 1.0000\n O O9 1.0 0.18593625 0.5602644100000002 0.8292218899999999 1.0000\n O O10 1.0 0.68593625 0.43973559 0.67077811 1.0000\n O O11 1.0 0.31406375 0.56026441 0.32922189 1.0000\n O O12 1.0 0.81406375 0.4397355900000001 0.17077810999999993 1.0000\n O O13 1.0 0.73419746 0.2122663300000001 0.7584084299999998 1.0000\n O O14 1.0 0.17962298 0.24861964 0.96395605 1.0000\n O O15 1.0 0.01765852 0.30831195000000006 0.5961985899999999 1.0000\n O O16 1.0 0.76580254 0.21226633000000006 0.25840842999999997 1.0000\n O O17 1.0 0.32037702 0.24861964000000006 0.46395604999999995 1.0000\n O O18 1.0 0.48234148000000004 0.30831195 0.09619859 1.0000\n O O19 1.0 0.21483332 0.08396605000000001 0.6223494199999999 1.0000\n O O20 1.0 0.28516668 0.08396605 0.12234941999999997 1.0000\n Li Li1 1.0 0.3101421041 0.41582809710000007 0.21985351259999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96bb2365-cd00-4641-8378-4716879819a0", "mp_id": "mp-1175691", "action_prompt": "Insert a Pb atom in the line between atoms at indices 26 and 12, and the inserted atom must be 0.52 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum \"Li9 Mn2 Co5 O16\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Pb\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Pb1\"\n_cell_length_a 5.076635\n_cell_length_b 5.14373153\n_cell_length_c 11.19616116\n_cell_angle_alpha 81.30837490999998\n_cell_angle_beta 86.30879534999998\n_cell_angle_gamma 80.30257802\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.255586 0.443264 0.064577 1.0000\n Li Li2 1.0 0.7419310000000001 0.565241 0.9412259999999999 1.0000\n Li Li3 1.0 0.24868599999999996 0.68738 0.81338 1.0000\n Li Li4 1.0 0.252653 0.18679999999999994 0.304529 1.0000\n Li Li5 1.0 0.745885 0.315785 0.18298699999999998 1.0000\n Li Li6 1.0 0.24927899999999997 0.936553 0.56494 1.0000\n Li Li7 1.0 0.751519 0.05921999999999999 0.436576 1.0000\n Li Li8 1.0 0.749919 0.812988 0.688911 1.0000\n Li Li9 1.0 0.4999620000000001 0.8735329999999999 0.125785 1.0000\n Mn Mn1 1.0 0.0011170000000000153 0.9906109999999999 0.00537 1.0000\n Mn Mn2 1.0 0.5014350000000001 0.63346 0.36873199999999995 1.0000\n Co Co1 1.0 0.49973499999999993 0.11530300000000007 0.8828729999999999 1.0000\n Co Co2 1.0 0.0006030000000000055 0.24515299999999998 0.750825 1.0000\n Co Co3 1.0 0.502116 0.375309 0.627804 1.0000\n Co Co4 1.0 0.0014310000000000284 0.5036259999999999 0.5003999999999998 1.0000\n Co Co5 1.0 0.001171000000000016 0.7512429999999999 0.248331 1.0000\n O O1 1.0 0.10292 0.06888399999999999 0.154884 1.0000\n O O2 1.0 0.64032 0.20743699999999998 0.020838 1.0000\n O O3 1.0 0.11803799999999999 0.31451500000000004 0.907643 1.0000\n O O4 1.0 0.14522200000000002 0.8260780000000002 0.3977099999999999 1.0000\n O O5 1.0 0.642514 0.9359549999999999 0.285034 1.0000\n O O6 1.0 0.119466 0.580167 0.651965 1.0000\n O O7 1.0 0.62514 0.7045700000000001 0.522898 1.0000\n O O8 1.0 0.62447 0.455604 0.7734499999999999 1.0000\n O O9 1.0 0.35015399999999997 0.800907 0.968029 1.0000\n O O10 1.0 0.876074 0.9154449999999997 0.851389 1.0000\n O O11 1.0 0.3730520000000001 0.04961200000000005 0.7224199999999998 1.0000\n O O12 1.0 0.361906 0.544684 0.229322 1.0000\n O O13 1.0 0.8923190000000001 0.678797 0.097127 1.0000\n O O14 1.0 0.381818 0.311153 0.470031 1.0000\n O O15 1.0 0.864535 0.4403330000000001 0.34473499999999996 1.0000\n O O16 1.0 0.879023 0.170389 0.595279 1.0000\n Pb Pb1 1.0 0.277332607 0.09986603700000003 0.7297200849999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3a09d186-725d-44ba-99bc-a34ab49a3975", "mp_id": "mp-1029037", "action_prompt": "Insert a Pa atom in the line between atoms at indices 3 and 11, and the inserted atom must be 2.03 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MoW3Se2S6\n_chemical_formula_sum \"Mo1 W3 Se2 S6\"\n_cell_length_a 3.21988457\n_cell_length_b 3.21988457\n_cell_length_c 36.406804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.666667 0.333333 0.281787 1.0000\n W W1 1.0 0.333333 0.666667 0.093905 1.0000\n W W2 1.0 0.333333 0.666667 0.469668 1.0000\n W W3 1.0 0.666667 0.333333 0.657542 1.0000\n Se Se1 1.0 0.333333 0.666667 0.328786 1.0000\n Se Se2 1.0 0.333333 0.666667 0.23480600000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.700491 1.0000\n S S2 1.0 0.666667 0.333333 0.050965 1.0000\n S S3 1.0 0.666667 0.333333 0.426736 1.0000\n S S4 1.0 0.666667 0.333333 0.136859 1.0000\n S S5 1.0 0.666667 0.333333 0.51261 1.0000\n S S6 1.0 0.333333 0.666667 0.614594 1.0000\n", "output": "data_image0\n_chemical_formula_structural MoW3Se2S6Pa\n_chemical_formula_sum \"Mo1 W3 Se2 S6 Pa1\"\n_cell_length_a 3.21988457\n_cell_length_b 3.21988457\n_cell_length_c 36.406804\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00001172\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0 0.666667 0.333333 0.281787 1.0000\n W W1 1.0 0.333333 0.666667 0.093905 1.0000\n W W2 1.0 0.333333 0.666667 0.469668 1.0000\n W W3 1.0 0.666667 0.333333 0.657542 1.0000\n Se Se1 1.0 0.333333 0.666667 0.328786 1.0000\n Se Se2 1.0 0.333333 0.666667 0.23480600000000001 1.0000\n S S1 1.0 0.333333 0.666667 0.700491 1.0000\n S S2 1.0 0.666667 0.333333 0.050965 1.0000\n S S3 1.0 0.666667 0.333333 0.426736 1.0000\n S S4 1.0 0.666667 0.333333 0.136859 1.0000\n S S5 1.0 0.666667 0.333333 0.51261 1.0000\n S S6 1.0 0.333333 0.666667 0.614594 1.0000\n Pa Pa1 1.0 0.387999776 0.612000224 0.6216374720000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8928c68f-b15d-4b08-a4ce-bf923aeaf3cd", "mp_id": "mp-2215121", "action_prompt": "Insert a Pa atom in the line between atoms at indices 6 and 9, and the inserted atom must be 5.47 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Co4NiO8\n_chemical_formula_sum \"Co4 Ni1 O8\"\n_cell_length_a 5.64124235\n_cell_length_b 5.628782389999999\n_cell_length_c 5.80836191\n_cell_angle_alpha 89.87780837999999\n_cell_angle_beta 62.510251759999996\n_cell_angle_gamma 59.833641160000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 1.180828217343107e-16 0.49999999999999994 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.460705 0.268986 0.8067329999999999 1.0000\n O O2 1.0 0.9541260000000003 0.27954799999999996 0.7963589999999999 1.0000\n O O3 1.0 0.4730930000000002 0.7617259999999999 0.7965609999999999 1.0000\n O O4 1.0 0.9553669999999997 0.768172 0.795808 1.0000\n O O5 1.0 0.04463300000000001 0.231828 0.20419199999999998 1.0000\n O O6 1.0 0.526907 0.238274 0.203439 1.0000\n O O7 1.0 0.04587399999999999 0.720452 0.20364099999999996 1.0000\n O O8 1.0 0.5392950000000001 0.731014 0.19326699999999997 1.0000\n", "output": "data_image0\n_chemical_formula_structural Co4NiO8Pa\n_chemical_formula_sum \"Co4 Ni1 O8 Pa1\"\n_cell_length_a 5.64124235\n_cell_length_b 5.628782389999999\n_cell_length_c 5.80836191\n_cell_angle_alpha 89.87780837999999\n_cell_angle_beta 62.510251759999996\n_cell_angle_gamma 59.833641160000006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0 1.180828217343107e-16 0.49999999999999994 0.4999999999999998 1.0000\n Co Co2 1.0 0.0 0.0 0.0 1.0000\n Co Co3 1.0 0.49999999999999994 0.0 0.0 1.0000\n Co Co4 1.0 0.0 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.5 0.49999999999999994 0.0 1.0000\n O O1 1.0 0.460705 0.268986 0.8067329999999999 1.0000\n O O2 1.0 0.9541260000000003 0.27954799999999996 0.7963589999999999 1.0000\n O O3 1.0 0.4730930000000002 0.7617259999999999 0.7965609999999999 1.0000\n O O4 1.0 0.9553669999999997 0.768172 0.795808 1.0000\n O O5 1.0 0.04463300000000001 0.231828 0.20419199999999998 1.0000\n O O6 1.0 0.526907 0.238274 0.203439 1.0000\n O O7 1.0 0.04587399999999999 0.720452 0.20364099999999996 1.0000\n O O8 1.0 0.5392950000000001 0.731014 0.19326699999999997 1.0000\n Pa Pa1 1.0 0.2892866170000001 0.24466468 0.363484923 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c6bcbaf5-4506-4534-9323-7293012b1624", "mp_id": "mp-704542", "action_prompt": "Insert a Cn atom in the line between atoms at indices 44 and 16, and the inserted atom must be 1.68 angstrom from atom at 44 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ge4W8C40Br8O40\n_chemical_formula_sum \"Ge4 W8 C40 Br8 O40\"\n_cell_length_a 13.319129\n_cell_length_b 9.666631\n_cell_length_c 15.43103654\n_cell_angle_alpha 87.6518179\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.22841 0.0017610000000000008 0.231195 1.0000\n Ge Ge2 1.0 0.72841 0.498239 0.268805 1.0000\n Ge Ge3 1.0 0.27159 0.501761 0.731195 1.0000\n Ge Ge4 1.0 0.7715900000000002 0.9982390000000001 0.768805 1.0000\n W W1 1.0 0.31293200000000015 0.298234 0.848372 1.0000\n W W2 1.0 0.187068 0.798234 0.348372 1.0000\n W W3 1.0 0.7028420000000001 0.8830200000000001 0.626785 1.0000\n W W4 1.0 0.297158 0.11698000000000001 0.3732150000000002 1.0000\n W W5 1.0 0.797158 0.3830200000000001 0.126785 1.0000\n W W6 1.0 0.812932 0.201766 0.651628 1.0000\n W W7 1.0 0.202842 0.6169800000000001 0.873215 1.0000\n W W8 1.0 0.6870680000000001 0.701766 0.1516280000000001 1.0000\n C C1 1.0 0.142796 0.774883 0.9407400000000001 1.0000\n C C2 1.0 0.857204 0.22511700000000004 0.05926 1.0000\n C C3 1.0 0.17708200000000004 0.723377 0.224646 1.0000\n C C4 1.0 0.139544 0.601924 0.379509 1.0000\n C C5 1.0 0.729817 0.720467 0.716457 1.0000\n C C6 1.0 0.173028 0.824136 0.482951 1.0000\n C C7 1.0 0.852663 0.506299 0.022656 1.0000\n C C8 1.0 0.434929 0.07732900000000001 0.315441 1.0000\n C C9 1.0 0.6473370000000003 0.0062989999999999964 0.522656 1.0000\n C C10 1.0 0.270183 0.279533 0.283543 1.0000\n C C11 1.0 0.229817 0.779533 0.783543 1.0000\n C C12 1.0 0.6427960000000004 0.725117 0.55926 1.0000\n C C13 1.0 0.039907 0.870722 0.33891 1.0000\n C C14 1.0 0.8604560000000001 0.39807599999999993 0.620491 1.0000\n C C15 1.0 0.8269720000000002 0.17586399999999996 0.517049 1.0000\n C C16 1.0 0.343225 0.648482 0.929797 1.0000\n C C17 1.0 0.322918 0.22337700000000002 0.7246460000000001 1.0000\n C C18 1.0 0.539907 0.629278 0.16109 1.0000\n C C19 1.0 0.565071 0.922671 0.684559 1.0000\n C C20 1.0 0.8432250000000001 0.851518 0.570203 1.0000\n C C21 1.0 0.460093 0.37072200000000005 0.83891 1.0000\n C C22 1.0 0.9600930000000003 0.129278 0.66109 1.0000\n C C23 1.0 0.677082 0.7766230000000002 0.275354 1.0000\n C C24 1.0 0.16327 0.236608 0.85715 1.0000\n C C25 1.0 0.673028 0.675864 0.017049000000000005 1.0000\n C C26 1.0 0.326972 0.32413600000000004 0.9829510000000001 1.0000\n C C27 1.0 0.33673 0.736608 0.35715 1.0000\n C C28 1.0 0.9349290000000001 0.4226710000000001 0.18455900000000008 1.0000\n C C29 1.0 0.8229180000000004 0.276623 0.775354 1.0000\n C C30 1.0 0.15677500000000005 0.14848200000000003 0.429797 1.0000\n C C31 1.0 0.065071 0.577329 0.815441 1.0000\n C C32 1.0 0.360456 0.10192400000000001 0.879509 1.0000\n C C33 1.0 0.357204 0.274883 0.44074 1.0000\n C C34 1.0 0.352663 0.9937010000000001 0.477344 1.0000\n C C35 1.0 0.83673 0.763392 0.14285 1.0000\n C C36 1.0 0.7701830000000002 0.220467 0.216457 1.0000\n C C37 1.0 0.656775 0.351518 0.070203 1.0000\n C C38 1.0 0.6632700000000002 0.263392 0.64285 1.0000\n C C39 1.0 0.639544 0.898076 0.120491 1.0000\n C C40 1.0 0.147337 0.49370100000000006 0.977344 1.0000\n Br Br1 1.0 0.15704300000000004 0.45850700000000005 0.619555 1.0000\n Br Br2 1.0 0.342957 0.958507 0.119555 1.0000\n Br Br3 1.0 0.5941630000000001 0.401075 0.346993 1.0000\n Br Br4 1.0 0.094163 0.098925 0.153007 1.0000\n Br Br5 1.0 0.405837 0.598925 0.653007 1.0000\n Br Br6 1.0 0.657043 0.041493 0.880445 1.0000\n Br Br7 1.0 0.9058370000000001 0.901075 0.8469930000000001 1.0000\n Br Br8 1.0 0.8429570000000001 0.541493 0.38044500000000003 1.0000\n O O1 1.0 0.668569 0.828174 0.341626 1.0000\n O O2 1.0 0.3421770000000001 0.33233 0.056411000000000024 1.0000\n O O3 1.0 0.080129 0.201266 0.8616270000000004 1.0000\n O O4 1.0 0.512214 0.055027 0.284512 1.0000\n O O5 1.0 0.890655 0.133828 0.022311 1.0000\n O O6 1.0 0.8314310000000004 0.328174 0.841626 1.0000\n O O7 1.0 0.042285000000000024 0.09030899999999999 0.665577 1.0000\n O O8 1.0 0.4577150000000001 0.590309 0.165577 1.0000\n O O9 1.0 0.33143100000000014 0.17182600000000006 0.6583740000000002 1.0000\n O O10 1.0 0.390655 0.366172 0.477689 1.0000\n O O11 1.0 0.919871 0.7987340000000003 0.138373 1.0000\n O O12 1.0 0.893375 0.566526 0.966423 1.0000\n O O13 1.0 0.41987100000000005 0.701266 0.361627 1.0000\n O O14 1.0 0.4877860000000001 0.944973 0.715488 1.0000\n O O15 1.0 0.11377300000000003 0.48934800000000006 0.396362 1.0000\n O O16 1.0 0.012214000000000004 0.44497300000000006 0.215488 1.0000\n O O17 1.0 0.15782300000000002 0.83233 0.556411 1.0000\n O O18 1.0 0.6093450000000004 0.6338280000000001 0.522311 1.0000\n O O19 1.0 0.07915800000000002 0.16755900000000007 0.461284 1.0000\n O O20 1.0 0.106625 0.4334740000000001 0.033577 1.0000\n O O21 1.0 0.579158 0.332441 0.038716 1.0000\n O O22 1.0 0.393375 0.933474 0.533577 1.0000\n O O23 1.0 0.258196 0.3778 0.238984 1.0000\n O O24 1.0 0.6066250000000001 0.06652599999999999 0.466423 1.0000\n O O25 1.0 0.580129 0.298734 0.638373 1.0000\n O O26 1.0 0.987786 0.555027 0.784512 1.0000\n O O27 1.0 0.9577150000000003 0.909691 0.334423 1.0000\n O O28 1.0 0.613773 0.010651999999999998 0.103638 1.0000\n O O29 1.0 0.38622700000000015 0.989348 0.896362 1.0000\n O O30 1.0 0.657823 0.66767 0.943589 1.0000\n O O31 1.0 0.741804 0.6222 0.761016 1.0000\n O O32 1.0 0.420842 0.667559 0.961284 1.0000\n O O33 1.0 0.542285 0.4096910000000001 0.834423 1.0000\n O O34 1.0 0.920842 0.832441 0.538716 1.0000\n O O35 1.0 0.24180400000000007 0.8778000000000001 0.738984 1.0000\n O O36 1.0 0.8421770000000003 0.16766999999999999 0.443589 1.0000\n O O37 1.0 0.168569 0.6718260000000001 0.158374 1.0000\n O O38 1.0 0.8862270000000003 0.510652 0.603638 1.0000\n O O39 1.0 0.109345 0.8661720000000002 0.977689 1.0000\n O O40 1.0 0.7581960000000002 0.1222 0.26101600000000014 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ge4W8C40Br8O40Cn\n_chemical_formula_sum \"Ge4 W8 C40 Br8 O40 Cn1\"\n_cell_length_a 13.319129\n_cell_length_b 9.666631\n_cell_length_c 15.43103654\n_cell_angle_alpha 87.6518179\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0 0.22841 0.0017610000000000008 0.231195 1.0000\n Ge Ge2 1.0 0.72841 0.498239 0.268805 1.0000\n Ge Ge3 1.0 0.27159 0.501761 0.731195 1.0000\n Ge Ge4 1.0 0.7715900000000002 0.9982390000000001 0.768805 1.0000\n W W1 1.0 0.31293200000000015 0.298234 0.848372 1.0000\n W W2 1.0 0.187068 0.798234 0.348372 1.0000\n W W3 1.0 0.7028420000000001 0.8830200000000001 0.626785 1.0000\n W W4 1.0 0.297158 0.11698000000000001 0.3732150000000002 1.0000\n W W5 1.0 0.797158 0.3830200000000001 0.126785 1.0000\n W W6 1.0 0.812932 0.201766 0.651628 1.0000\n W W7 1.0 0.202842 0.6169800000000001 0.873215 1.0000\n W W8 1.0 0.6870680000000001 0.701766 0.1516280000000001 1.0000\n C C1 1.0 0.142796 0.774883 0.9407400000000001 1.0000\n C C2 1.0 0.857204 0.22511700000000004 0.05926 1.0000\n C C3 1.0 0.17708200000000004 0.723377 0.224646 1.0000\n C C4 1.0 0.139544 0.601924 0.379509 1.0000\n C C5 1.0 0.729817 0.720467 0.716457 1.0000\n C C6 1.0 0.173028 0.824136 0.482951 1.0000\n C C7 1.0 0.852663 0.506299 0.022656 1.0000\n C C8 1.0 0.434929 0.07732900000000001 0.315441 1.0000\n C C9 1.0 0.6473370000000003 0.0062989999999999964 0.522656 1.0000\n C C10 1.0 0.270183 0.279533 0.283543 1.0000\n C C11 1.0 0.229817 0.779533 0.783543 1.0000\n C C12 1.0 0.6427960000000004 0.725117 0.55926 1.0000\n C C13 1.0 0.039907 0.870722 0.33891 1.0000\n C C14 1.0 0.8604560000000001 0.39807599999999993 0.620491 1.0000\n C C15 1.0 0.8269720000000002 0.17586399999999996 0.517049 1.0000\n C C16 1.0 0.343225 0.648482 0.929797 1.0000\n C C17 1.0 0.322918 0.22337700000000002 0.7246460000000001 1.0000\n C C18 1.0 0.539907 0.629278 0.16109 1.0000\n C C19 1.0 0.565071 0.922671 0.684559 1.0000\n C C20 1.0 0.8432250000000001 0.851518 0.570203 1.0000\n C C21 1.0 0.460093 0.37072200000000005 0.83891 1.0000\n C C22 1.0 0.9600930000000003 0.129278 0.66109 1.0000\n C C23 1.0 0.677082 0.7766230000000002 0.275354 1.0000\n C C24 1.0 0.16327 0.236608 0.85715 1.0000\n C C25 1.0 0.673028 0.675864 0.017049000000000005 1.0000\n C C26 1.0 0.326972 0.32413600000000004 0.9829510000000001 1.0000\n C C27 1.0 0.33673 0.736608 0.35715 1.0000\n C C28 1.0 0.9349290000000001 0.4226710000000001 0.18455900000000008 1.0000\n C C29 1.0 0.8229180000000004 0.276623 0.775354 1.0000\n C C30 1.0 0.15677500000000005 0.14848200000000003 0.429797 1.0000\n C C31 1.0 0.065071 0.577329 0.815441 1.0000\n C C32 1.0 0.360456 0.10192400000000001 0.879509 1.0000\n C C33 1.0 0.357204 0.274883 0.44074 1.0000\n C C34 1.0 0.352663 0.9937010000000001 0.477344 1.0000\n C C35 1.0 0.83673 0.763392 0.14285 1.0000\n C C36 1.0 0.7701830000000002 0.220467 0.216457 1.0000\n C C37 1.0 0.656775 0.351518 0.070203 1.0000\n C C38 1.0 0.6632700000000002 0.263392 0.64285 1.0000\n C C39 1.0 0.639544 0.898076 0.120491 1.0000\n C C40 1.0 0.147337 0.49370100000000006 0.977344 1.0000\n Br Br1 1.0 0.15704300000000004 0.45850700000000005 0.619555 1.0000\n Br Br2 1.0 0.342957 0.958507 0.119555 1.0000\n Br Br3 1.0 0.5941630000000001 0.401075 0.346993 1.0000\n Br Br4 1.0 0.094163 0.098925 0.153007 1.0000\n Br Br5 1.0 0.405837 0.598925 0.653007 1.0000\n Br Br6 1.0 0.657043 0.041493 0.880445 1.0000\n Br Br7 1.0 0.9058370000000001 0.901075 0.8469930000000001 1.0000\n Br Br8 1.0 0.8429570000000001 0.541493 0.38044500000000003 1.0000\n O O1 1.0 0.668569 0.828174 0.341626 1.0000\n O O2 1.0 0.3421770000000001 0.33233 0.056411000000000024 1.0000\n O O3 1.0 0.080129 0.201266 0.8616270000000004 1.0000\n O O4 1.0 0.512214 0.055027 0.284512 1.0000\n O O5 1.0 0.890655 0.133828 0.022311 1.0000\n O O6 1.0 0.8314310000000004 0.328174 0.841626 1.0000\n O O7 1.0 0.042285000000000024 0.09030899999999999 0.665577 1.0000\n O O8 1.0 0.4577150000000001 0.590309 0.165577 1.0000\n O O9 1.0 0.33143100000000014 0.17182600000000006 0.6583740000000002 1.0000\n O O10 1.0 0.390655 0.366172 0.477689 1.0000\n O O11 1.0 0.919871 0.7987340000000003 0.138373 1.0000\n O O12 1.0 0.893375 0.566526 0.966423 1.0000\n O O13 1.0 0.41987100000000005 0.701266 0.361627 1.0000\n O O14 1.0 0.4877860000000001 0.944973 0.715488 1.0000\n O O15 1.0 0.11377300000000003 0.48934800000000006 0.396362 1.0000\n O O16 1.0 0.012214000000000004 0.44497300000000006 0.215488 1.0000\n O O17 1.0 0.15782300000000002 0.83233 0.556411 1.0000\n O O18 1.0 0.6093450000000004 0.6338280000000001 0.522311 1.0000\n O O19 1.0 0.07915800000000002 0.16755900000000007 0.461284 1.0000\n O O20 1.0 0.106625 0.4334740000000001 0.033577 1.0000\n O O21 1.0 0.579158 0.332441 0.038716 1.0000\n O O22 1.0 0.393375 0.933474 0.533577 1.0000\n O O23 1.0 0.258196 0.3778 0.238984 1.0000\n O O24 1.0 0.6066250000000001 0.06652599999999999 0.466423 1.0000\n O O25 1.0 0.580129 0.298734 0.638373 1.0000\n O O26 1.0 0.987786 0.555027 0.784512 1.0000\n O O27 1.0 0.9577150000000003 0.909691 0.334423 1.0000\n O O28 1.0 0.613773 0.010651999999999998 0.103638 1.0000\n O O29 1.0 0.38622700000000015 0.989348 0.896362 1.0000\n O O30 1.0 0.657823 0.66767 0.943589 1.0000\n O O31 1.0 0.741804 0.6222 0.761016 1.0000\n O O32 1.0 0.420842 0.667559 0.961284 1.0000\n O O33 1.0 0.542285 0.4096910000000001 0.834423 1.0000\n O O34 1.0 0.920842 0.832441 0.538716 1.0000\n O O35 1.0 0.24180400000000007 0.8778000000000001 0.738984 1.0000\n O O36 1.0 0.8421770000000003 0.16766999999999999 0.443589 1.0000\n O O37 1.0 0.168569 0.6718260000000001 0.158374 1.0000\n O O38 1.0 0.8862270000000003 0.510652 0.603638 1.0000\n O O39 1.0 0.109345 0.8661720000000002 0.977689 1.0000\n O O40 1.0 0.7581960000000002 0.1222 0.26101600000000014 1.0000\n Cn Cn1 1.0 0.43619795600000005 0.36934680799999997 0.499192004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa8ddb87-b04b-403d-8fde-b818928d4f3e", "mp_id": "mp-1208448", "action_prompt": "Insert a Dy atom in the line between atoms at indices 4 and 3, and the inserted atom must be 2.47 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb4Ga12Ag\n_chemical_formula_sum \"Tb4 Ga12 Ag1\"\n_cell_length_a 7.47914003\n_cell_length_b 7.47914121\n_cell_length_c 7.47914121\n_cell_angle_alpha 109.47123338999998\n_cell_angle_beta 109.47121744\n_cell_angle_gamma 109.47121744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga1 1.0 0.49999999999999994 0.75 0.25 1.0000\n Ga Ga2 1.0 0.49999999999999994 0.25 0.75 1.0000\n Ga Ga3 1.0 0.24999999999999997 0.49999999999999994 0.75 1.0000\n Ga Ga4 1.0 0.75 0.49999999999999994 0.25 1.0000\n Ga Ga5 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.25 0.75 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.0 0.30664696 0.30664696 1.0000\n Ga Ga8 1.0 5.937704175463374e-17 0.69335304 0.6933530400000001 1.0000\n Ga Ga9 1.0 0.30664695999999986 0.0 0.30664696 1.0000\n Ga Ga10 1.0 0.69335304 6.297885212948987e-17 0.6933530400000001 1.0000\n Ga Ga11 1.0 0.30664695999999986 0.30664696 0.0 1.0000\n Ga Ga12 1.0 0.69335304 0.69335304 0.0 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb4Ga12AgDy\n_chemical_formula_sum \"Tb4 Ga12 Ag1 Dy1\"\n_cell_length_a 7.47914003\n_cell_length_b 7.47914121\n_cell_length_c 7.47914121\n_cell_angle_alpha 109.47123338999998\n_cell_angle_beta 109.47121744\n_cell_angle_gamma 109.47121744\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Tb Tb2 1.0 0.0 0.0 0.49999999999999994 1.0000\n Tb Tb3 1.0 0.0 0.49999999999999994 0.0 1.0000\n Tb Tb4 1.0 0.49999999999999994 0.0 0.0 1.0000\n Ga Ga1 1.0 0.49999999999999994 0.75 0.25 1.0000\n Ga Ga2 1.0 0.49999999999999994 0.25 0.75 1.0000\n Ga Ga3 1.0 0.24999999999999997 0.49999999999999994 0.75 1.0000\n Ga Ga4 1.0 0.75 0.49999999999999994 0.25 1.0000\n Ga Ga5 1.0 0.75 0.25 0.49999999999999994 1.0000\n Ga Ga6 1.0 0.25 0.75 0.49999999999999994 1.0000\n Ga Ga7 1.0 0.0 0.30664696 0.30664696 1.0000\n Ga Ga8 1.0 5.937704175463374e-17 0.69335304 0.6933530400000001 1.0000\n Ga Ga9 1.0 0.30664695999999986 0.0 0.30664696 1.0000\n Ga Ga10 1.0 0.69335304 6.297885212948987e-17 0.6933530400000001 1.0000\n Ga Ga11 1.0 0.30664695999999986 0.30664696 0.0 1.0000\n Ga Ga12 1.0 0.69335304 0.69335304 0.0 1.0000\n Ag Ag1 1.0 0.0 0.0 0.0 1.0000\n Dy Dy1 1.0 0.5 0.39975 0.13324999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31e458ad-c4e5-4cca-893f-e551ff950416", "mp_id": "mp-1567262", "action_prompt": "Insert a Rn atom in the line between atoms at indices 3 and 9, and the inserted atom must be 1.65 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4Sb2O12Rn\n_chemical_formula_sum \"Li4 Mn4 Sb2 O12 Rn1\"\n_cell_length_a 5.35664327\n_cell_length_b 10.29296225\n_cell_length_c 5.35654319\n_cell_angle_alpha 90.01538012\n_cell_angle_beta 117.52396316000001\n_cell_angle_gamma 90.01078354999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.596579 0.750136 0.09605499999999999 1.0000\n Li Li2 1.0 0.903948 0.249882 0.403432 1.0000\n Li Li3 1.0 0.10126599999999997 0.749892 0.600646 1.0000\n Li Li4 1.0 0.3993340000000001 0.250125 0.8987769999999999 1.0000\n Mn Mn1 1.0 0.67155 0.9999899999999999 0.32839 1.0000\n Mn Mn2 1.0 0.3417859999999999 1.1999999999999978e-05 0.6581709999999998 1.0000\n Mn Mn3 1.0 0.828294 0.500008 0.171769 1.0000\n Mn Mn4 1.0 0.15798399999999999 0.500058 0.842244 1.0000\n Sb Sb1 1.0 0.009943999999999939 0.999986 0.9899279999999999 1.0000\n Sb Sb2 1.0 0.489984 0.499979 0.510099 1.0000\n O O1 1.0 0.16233500000000003 0.59181 0.200373 1.0000\n O O2 1.0 0.337709 0.091847 0.300015 1.0000\n O O3 1.0 0.6997339999999999 0.9081060000000001 0.662112 1.0000\n O O4 1.0 0.799751 0.408163 0.837698 1.0000\n O O5 1.0 0.7097340000000001 0.108013 0.043772 1.0000\n O O6 1.0 0.29697499999999993 0.881808 0.9638029999999999 1.0000\n O O7 1.0 0.5435939999999999 0.391987 0.209667 1.0000\n O O8 1.0 0.7903400000000002 0.60803 0.45644699999999994 1.0000\n O O9 1.0 0.956206 0.8919919999999999 0.290251 1.0000\n O O10 1.0 0.20281400000000002 0.381777 0.53618 1.0000\n O O11 1.0 0.4640030000000001 0.61817 0.797209 1.0000\n O O12 1.0 0.03613300000000002 0.11822800000000001 0.702963 1.0000\n Rn Rn1 1.0 0.44230210000000003 0.368555796 0.7145436279999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f93e6e41-c4c6-435f-99c5-de4e2ff18b55", "mp_id": "mp-1176984", "action_prompt": "Insert a Cn atom in the line between atoms at indices 75 and 73, and the inserted atom must be 2.47 angstrom from atom at 75 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48\"\n_cell_length_a 8.496473\n_cell_length_b 8.63314101\n_cell_length_c 14.98279131\n_cell_angle_alpha 92.30470291\n_cell_angle_beta 103.94145626000001\n_cell_angle_gamma 118.21813977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500217 0.000725 0.000571 1.0000\n Li Li2 1.0 0.745232 0.409594 0.06396399999999998 1.0000\n Li Li3 1.0 0.743349 0.905857 0.5641739999999997 1.0000\n Li Li4 1.0 0.12723999999999996 0.527975 0.374685 1.0000\n Li Li5 1.0 0.128018 0.028480000000000026 0.87189 1.0000\n Li Li6 1.0 0.501617 0.502857 0.501773 1.0000\n Li Li7 1.0 0.9995929999999998 0.750364 0.249782 1.0000\n Li Li8 1.0 0.9954460000000002 0.2495329999999999 0.7495659999999997 1.0000\n Li Li9 1.0 0.872674 0.972597 0.127484 1.0000\n Li Li10 1.0 0.8704950000000001 0.47044899999999995 0.6278839999999998 1.0000\n Li Li11 1.0 0.2563599999999999 0.09173299999999995 0.4365169999999998 1.0000\n Li Li12 1.0 0.24995599999999998 0.589771 0.935912 1.0000\n Mn Mn1 1.0 0.36070599999999997 0.7189809999999999 0.5716219999999997 1.0000\n Mn Mn2 1.0 0.857616 0.46812599999999993 0.819059 1.0000\n V V1 1.0 0.364784 0.220219 0.07219299999999995 1.0000\n V V2 1.0 0.14483799999999994 0.537626 0.18262099999999992 1.0000\n V V3 1.0 0.8550130000000001 0.965015 0.31799199999999983 1.0000\n V V4 1.0 0.6347910000000001 0.283218 0.427504 1.0000\n V V5 1.0 0.145658 0.037402 0.681613 1.0000\n V V6 1.0 0.636763 0.782386 0.927261 1.0000\n P P1 1.0 0.748886 0.261053 0.224212 1.0000\n P P2 1.0 0.052846999999999957 0.777475 0.026903 1.0000\n P P3 1.0 0.7508569999999999 0.757428 0.7242869999999997 1.0000\n P P4 1.0 0.44762100000000005 0.838471 0.375602 1.0000\n P P5 1.0 0.551749 0.662864 0.12529 1.0000\n P P6 1.0 0.946365 0.724075 0.47388499999999983 1.0000\n P P7 1.0 0.05 0.277635 0.525029 1.0000\n P P8 1.0 0.453101 0.339668 0.874228 1.0000\n P P9 1.0 0.5511719999999999 0.15688299999999988 0.6248589999999997 1.0000\n P P10 1.0 0.250376 0.23982299999999998 0.275375 1.0000\n P P11 1.0 0.9496600000000001 0.227482 0.974682 1.0000\n P P12 1.0 0.24965199999999974 0.738168 0.7746639999999998 1.0000\n O O1 1.0 0.3205779999999999 0.22265699999999997 0.19329999999999992 1.0000\n O O2 1.0 0.603253 0.202832 0.126503 1.0000\n O O3 1.0 0.7585299999999999 0.55179 0.46877599999999986 1.0000\n O O4 1.0 0.386803 0.632733 0.160001 1.0000\n O O5 1.0 0.539632 0.484662 0.092765 1.0000\n O O6 1.0 0.461107 0.017240000000000002 0.407412 1.0000\n O O7 1.0 0.910564 0.453922 0.2268499999999999 1.0000\n O O8 1.0 0.612566 0.866072 0.341859 1.0000\n O O9 1.0 0.237822 0.953365 0.03349 1.0000\n O O10 1.0 0.914612 0.9516660000000002 0.7290719999999998 1.0000\n O O11 1.0 0.9756190000000001 0.357276 0.058105 1.0000\n O O12 1.0 0.547568 0.772788 0.04445199999999998 1.0000\n O O13 1.0 0.184879 0.379058 0.268875 1.0000\n O O14 1.0 0.97781 0.856958 0.557718 1.0000\n O O15 1.0 0.18617699999999993 0.878229 0.768071 1.0000\n O O16 1.0 0.10663799999999997 0.683835 0.48351199999999994 1.0000\n O O17 1.0 0.74679 0.775457 0.198625 1.0000\n O O18 1.0 0.395917 0.297831 0.373253 1.0000\n O O19 1.0 0.115349 0.191857 0.987345 1.0000\n O O20 1.0 0.314261 0.713188 0.691386 1.0000\n O O21 1.0 0.748385 0.267038 0.694335 1.0000\n O O22 1.0 0.93239 0.800497 0.381325 1.0000\n O O23 1.0 0.940929 0.305427 0.882156 1.0000\n O O24 1.0 0.06383699999999999 0.704608 0.12081399999999999 1.0000\n O O25 1.0 0.06454800000000015 0.203012 0.618029 1.0000\n O O26 1.0 0.252608 0.72512 0.302781 1.0000\n O O27 1.0 0.679069 0.278486 0.306629 1.0000\n O O28 1.0 0.885067 0.810534 0.011477999999999997 1.0000\n O O29 1.0 0.610731 0.699118 0.625943 1.0000\n O O30 1.0 0.2576059999999999 0.2269189999999999 0.8011599999999997 1.0000\n O O31 1.0 0.88346 0.31131799999999993 0.5117909999999999 1.0000\n O O32 1.0 0.814045 0.121434 0.230844 1.0000\n O O33 1.0 0.451439 0.728398 0.457259 1.0000\n O O34 1.0 0.02480500000000001 0.146727 0.442082 1.0000\n O O35 1.0 0.815446 0.616183 0.7316379999999999 1.0000\n O O36 1.0 0.45630099999999996 0.23007999999999992 0.9554659999999997 1.0000\n O O37 1.0 0.033135999999999825 0.6470519999999998 0.9466619999999997 1.0000\n O O38 1.0 0.088662 0.04669699999999998 0.272868 1.0000\n O O39 1.0 0.7636089999999998 0.05266699999999986 0.9671989999999997 1.0000\n O O40 1.0 0.3883629999999999 0.12828999999999993 0.6609689999999999 1.0000\n O O41 1.0 0.0858799999999998 0.5453039999999999 0.7742189999999997 1.0000\n O O42 1.0 0.535569 0.97538 0.5928939999999997 1.0000\n O O43 1.0 0.46590600000000004 0.517793 0.907167 1.0000\n O O44 1.0 0.6177879999999999 0.36827799999999994 0.8394799999999999 1.0000\n O O45 1.0 0.23530599999999993 0.4523690000000001 0.529594 1.0000\n O O46 1.0 0.540667 0.264092 0.543109 1.0000\n O O47 1.0 0.39633699999999994 0.795384 0.8719409999999999 1.0000\n O O48 1.0 0.678982 0.774444 0.805717 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48Cn\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48 Cn1\"\n_cell_length_a 8.496473\n_cell_length_b 8.63314101\n_cell_length_c 14.98279131\n_cell_angle_alpha 92.30470291\n_cell_angle_beta 103.94145626000001\n_cell_angle_gamma 118.21813977\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500217 0.000725 0.000571 1.0000\n Li Li2 1.0 0.745232 0.409594 0.06396399999999998 1.0000\n Li Li3 1.0 0.743349 0.905857 0.5641739999999997 1.0000\n Li Li4 1.0 0.12723999999999996 0.527975 0.374685 1.0000\n Li Li5 1.0 0.128018 0.028480000000000026 0.87189 1.0000\n Li Li6 1.0 0.501617 0.502857 0.501773 1.0000\n Li Li7 1.0 0.9995929999999998 0.750364 0.249782 1.0000\n Li Li8 1.0 0.9954460000000002 0.2495329999999999 0.7495659999999997 1.0000\n Li Li9 1.0 0.872674 0.972597 0.127484 1.0000\n Li Li10 1.0 0.8704950000000001 0.47044899999999995 0.6278839999999998 1.0000\n Li Li11 1.0 0.2563599999999999 0.09173299999999995 0.4365169999999998 1.0000\n Li Li12 1.0 0.24995599999999998 0.589771 0.935912 1.0000\n Mn Mn1 1.0 0.36070599999999997 0.7189809999999999 0.5716219999999997 1.0000\n Mn Mn2 1.0 0.857616 0.46812599999999993 0.819059 1.0000\n V V1 1.0 0.364784 0.220219 0.07219299999999995 1.0000\n V V2 1.0 0.14483799999999994 0.537626 0.18262099999999992 1.0000\n V V3 1.0 0.8550130000000001 0.965015 0.31799199999999983 1.0000\n V V4 1.0 0.6347910000000001 0.283218 0.427504 1.0000\n V V5 1.0 0.145658 0.037402 0.681613 1.0000\n V V6 1.0 0.636763 0.782386 0.927261 1.0000\n P P1 1.0 0.748886 0.261053 0.224212 1.0000\n P P2 1.0 0.052846999999999957 0.777475 0.026903 1.0000\n P P3 1.0 0.7508569999999999 0.757428 0.7242869999999997 1.0000\n P P4 1.0 0.44762100000000005 0.838471 0.375602 1.0000\n P P5 1.0 0.551749 0.662864 0.12529 1.0000\n P P6 1.0 0.946365 0.724075 0.47388499999999983 1.0000\n P P7 1.0 0.05 0.277635 0.525029 1.0000\n P P8 1.0 0.453101 0.339668 0.874228 1.0000\n P P9 1.0 0.5511719999999999 0.15688299999999988 0.6248589999999997 1.0000\n P P10 1.0 0.250376 0.23982299999999998 0.275375 1.0000\n P P11 1.0 0.9496600000000001 0.227482 0.974682 1.0000\n P P12 1.0 0.24965199999999974 0.738168 0.7746639999999998 1.0000\n O O1 1.0 0.3205779999999999 0.22265699999999997 0.19329999999999992 1.0000\n O O2 1.0 0.603253 0.202832 0.126503 1.0000\n O O3 1.0 0.7585299999999999 0.55179 0.46877599999999986 1.0000\n O O4 1.0 0.386803 0.632733 0.160001 1.0000\n O O5 1.0 0.539632 0.484662 0.092765 1.0000\n O O6 1.0 0.461107 0.017240000000000002 0.407412 1.0000\n O O7 1.0 0.910564 0.453922 0.2268499999999999 1.0000\n O O8 1.0 0.612566 0.866072 0.341859 1.0000\n O O9 1.0 0.237822 0.953365 0.03349 1.0000\n O O10 1.0 0.914612 0.9516660000000002 0.7290719999999998 1.0000\n O O11 1.0 0.9756190000000001 0.357276 0.058105 1.0000\n O O12 1.0 0.547568 0.772788 0.04445199999999998 1.0000\n O O13 1.0 0.184879 0.379058 0.268875 1.0000\n O O14 1.0 0.97781 0.856958 0.557718 1.0000\n O O15 1.0 0.18617699999999993 0.878229 0.768071 1.0000\n O O16 1.0 0.10663799999999997 0.683835 0.48351199999999994 1.0000\n O O17 1.0 0.74679 0.775457 0.198625 1.0000\n O O18 1.0 0.395917 0.297831 0.373253 1.0000\n O O19 1.0 0.115349 0.191857 0.987345 1.0000\n O O20 1.0 0.314261 0.713188 0.691386 1.0000\n O O21 1.0 0.748385 0.267038 0.694335 1.0000\n O O22 1.0 0.93239 0.800497 0.381325 1.0000\n O O23 1.0 0.940929 0.305427 0.882156 1.0000\n O O24 1.0 0.06383699999999999 0.704608 0.12081399999999999 1.0000\n O O25 1.0 0.06454800000000015 0.203012 0.618029 1.0000\n O O26 1.0 0.252608 0.72512 0.302781 1.0000\n O O27 1.0 0.679069 0.278486 0.306629 1.0000\n O O28 1.0 0.885067 0.810534 0.011477999999999997 1.0000\n O O29 1.0 0.610731 0.699118 0.625943 1.0000\n O O30 1.0 0.2576059999999999 0.2269189999999999 0.8011599999999997 1.0000\n O O31 1.0 0.88346 0.31131799999999993 0.5117909999999999 1.0000\n O O32 1.0 0.814045 0.121434 0.230844 1.0000\n O O33 1.0 0.451439 0.728398 0.457259 1.0000\n O O34 1.0 0.02480500000000001 0.146727 0.442082 1.0000\n O O35 1.0 0.815446 0.616183 0.7316379999999999 1.0000\n O O36 1.0 0.45630099999999996 0.23007999999999992 0.9554659999999997 1.0000\n O O37 1.0 0.033135999999999825 0.6470519999999998 0.9466619999999997 1.0000\n O O38 1.0 0.088662 0.04669699999999998 0.272868 1.0000\n O O39 1.0 0.7636089999999998 0.05266699999999986 0.9671989999999997 1.0000\n O O40 1.0 0.3883629999999999 0.12828999999999993 0.6609689999999999 1.0000\n O O41 1.0 0.0858799999999998 0.5453039999999999 0.7742189999999997 1.0000\n O O42 1.0 0.535569 0.97538 0.5928939999999997 1.0000\n O O43 1.0 0.46590600000000004 0.517793 0.907167 1.0000\n O O44 1.0 0.6177879999999999 0.36827799999999994 0.8394799999999999 1.0000\n O O45 1.0 0.23530599999999993 0.4523690000000001 0.529594 1.0000\n O O46 1.0 0.540667 0.264092 0.543109 1.0000\n O O47 1.0 0.39633699999999994 0.795384 0.8719409999999999 1.0000\n O O48 1.0 0.678982 0.774444 0.805717 1.0000\n Cn Cn1 1.0 0.587613627 0.591084434 0.7489829379999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "40505dac-97d3-43c1-84a4-38c887ddf15d", "mp_id": "mp-1209476", "action_prompt": "Insert a Xe atom in the line between atoms at indices 41 and 35, and the inserted atom must be 5.84 angstrom from atom at 41 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb8Fe8S12O48\n_chemical_formula_sum \"Rb8 Fe8 S12 O48\"\n_cell_length_a 10.261897\n_cell_length_b 10.261897\n_cell_length_c 10.261897\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.04816899999999999 0.04816899999999999 0.04816899999999999 1.0000\n Rb Rb2 1.0 0.4518309999999999 0.951831 0.548169 1.0000\n Rb Rb3 1.0 0.951831 0.548169 0.4518309999999999 1.0000\n Rb Rb4 1.0 0.548169 0.4518309999999999 0.951831 1.0000\n Rb Rb5 1.0 0.816613 0.816613 0.816613 1.0000\n Rb Rb6 1.0 0.683387 0.183387 0.316613 1.0000\n Rb Rb7 1.0 0.183387 0.316613 0.683387 1.0000\n Rb Rb8 1.0 0.316613 0.683387 0.183387 1.0000\n Fe Fe1 1.0 0.33520799999999995 0.33520799999999995 0.33520799999999995 1.0000\n Fe Fe2 1.0 0.164792 0.664792 0.8352079999999998 1.0000\n Fe Fe3 1.0 0.664792 0.8352079999999998 0.164792 1.0000\n Fe Fe4 1.0 0.8352079999999998 0.164792 0.664792 1.0000\n Fe Fe5 1.0 0.59873 0.59873 0.59873 1.0000\n Fe Fe6 1.0 0.90127 0.40126999999999996 0.09872999999999998 1.0000\n Fe Fe7 1.0 0.40126999999999996 0.09872999999999998 0.90127 1.0000\n Fe Fe8 1.0 0.09872999999999998 0.90127 0.40126999999999996 1.0000\n S S1 1.0 0.018108 0.2159 0.37580299999999994 1.0000\n S S2 1.0 0.481892 0.7841 0.8758029999999999 1.0000\n S S3 1.0 0.981892 0.7159 0.124197 1.0000\n S S4 1.0 0.37580299999999994 0.018108 0.2159 1.0000\n S S5 1.0 0.5181079999999999 0.2841 0.6241969999999999 1.0000\n S S6 1.0 0.8758029999999999 0.481892 0.7841 1.0000\n S S7 1.0 0.124197 0.981892 0.7159 1.0000\n S S8 1.0 0.6241969999999999 0.5181079999999999 0.2841 1.0000\n S S9 1.0 0.2159 0.37580299999999994 0.018108 1.0000\n S S10 1.0 0.7159 0.124197 0.981892 1.0000\n S S11 1.0 0.2841 0.6241969999999999 0.5181079999999999 1.0000\n S S12 1.0 0.7841 0.8758029999999999 0.481892 1.0000\n O O1 1.0 0.009228999999999998 0.078126 0.330081 1.0000\n O O2 1.0 0.49077099999999996 0.921874 0.830081 1.0000\n O O3 1.0 0.9907709999999998 0.578126 0.16991899999999996 1.0000\n O O4 1.0 0.330081 0.009228999999999998 0.078126 1.0000\n O O5 1.0 0.509229 0.421874 0.6699189999999999 1.0000\n O O6 1.0 0.830081 0.49077099999999996 0.921874 1.0000\n O O7 1.0 0.16991899999999996 0.9907709999999998 0.578126 1.0000\n O O8 1.0 0.6699189999999999 0.509229 0.421874 1.0000\n O O9 1.0 0.078126 0.330081 0.009228999999999998 1.0000\n O O10 1.0 0.578126 0.16991899999999996 0.9907709999999998 1.0000\n O O11 1.0 0.421874 0.6699189999999999 0.509229 1.0000\n O O12 1.0 0.921874 0.830081 0.49077099999999996 1.0000\n O O13 1.0 0.265422 0.501627 0.4422669999999999 1.0000\n O O14 1.0 0.234578 0.49837299999999995 0.9422669999999999 1.0000\n O O15 1.0 0.7345779999999998 0.001627 0.05773299999999999 1.0000\n O O16 1.0 0.4422669999999999 0.265422 0.501627 1.0000\n O O17 1.0 0.765422 0.9983729999999998 0.557733 1.0000\n O O18 1.0 0.9422669999999999 0.234578 0.49837299999999995 1.0000\n O O19 1.0 0.05773299999999999 0.7345779999999998 0.001627 1.0000\n O O20 1.0 0.557733 0.765422 0.9983729999999998 1.0000\n O O21 1.0 0.501627 0.4422669999999999 0.265422 1.0000\n O O22 1.0 0.001627 0.05773299999999999 0.7345779999999998 1.0000\n O O23 1.0 0.9983729999999998 0.557733 0.765422 1.0000\n O O24 1.0 0.49837299999999995 0.9422669999999999 0.234578 1.0000\n O O25 1.0 0.04089099999999999 0.8023109999999999 0.224554 1.0000\n O O26 1.0 0.4591089999999999 0.19768899999999995 0.7245539999999999 1.0000\n O O27 1.0 0.959109 0.302311 0.275446 1.0000\n O O28 1.0 0.224554 0.04089099999999999 0.8023109999999999 1.0000\n O O29 1.0 0.540891 0.697689 0.775446 1.0000\n O O30 1.0 0.7245539999999999 0.4591089999999999 0.19768899999999995 1.0000\n O O31 1.0 0.275446 0.959109 0.302311 1.0000\n O O32 1.0 0.775446 0.540891 0.697689 1.0000\n O O33 1.0 0.8023109999999999 0.224554 0.04089099999999999 1.0000\n O O34 1.0 0.302311 0.275446 0.959109 1.0000\n O O35 1.0 0.697689 0.775446 0.540891 1.0000\n O O36 1.0 0.19768899999999995 0.7245539999999999 0.4591089999999999 1.0000\n O O37 1.0 0.155441 0.252734 0.4021009999999999 1.0000\n O O38 1.0 0.344559 0.747266 0.9021009999999999 1.0000\n O O39 1.0 0.844559 0.752734 0.09789899999999999 1.0000\n O O40 1.0 0.4021009999999999 0.155441 0.252734 1.0000\n O O41 1.0 0.655441 0.247266 0.5978989999999998 1.0000\n O O42 1.0 0.9021009999999999 0.344559 0.747266 1.0000\n O O43 1.0 0.09789899999999999 0.844559 0.752734 1.0000\n O O44 1.0 0.5978989999999998 0.655441 0.247266 1.0000\n O O45 1.0 0.252734 0.4021009999999999 0.155441 1.0000\n O O46 1.0 0.752734 0.09789899999999999 0.844559 1.0000\n O O47 1.0 0.247266 0.5978989999999998 0.655441 1.0000\n O O48 1.0 0.747266 0.9021009999999999 0.344559 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb8Fe8S12O48Xe\n_chemical_formula_sum \"Rb8 Fe8 S12 O48 Xe1\"\n_cell_length_a 10.261897\n_cell_length_b 10.261897\n_cell_length_c 10.261897\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.04816899999999999 0.04816899999999999 0.04816899999999999 1.0000\n Rb Rb2 1.0 0.4518309999999999 0.951831 0.548169 1.0000\n Rb Rb3 1.0 0.951831 0.548169 0.4518309999999999 1.0000\n Rb Rb4 1.0 0.548169 0.4518309999999999 0.951831 1.0000\n Rb Rb5 1.0 0.816613 0.816613 0.816613 1.0000\n Rb Rb6 1.0 0.683387 0.183387 0.316613 1.0000\n Rb Rb7 1.0 0.183387 0.316613 0.683387 1.0000\n Rb Rb8 1.0 0.316613 0.683387 0.183387 1.0000\n Fe Fe1 1.0 0.33520799999999995 0.33520799999999995 0.33520799999999995 1.0000\n Fe Fe2 1.0 0.164792 0.664792 0.8352079999999998 1.0000\n Fe Fe3 1.0 0.664792 0.8352079999999998 0.164792 1.0000\n Fe Fe4 1.0 0.8352079999999998 0.164792 0.664792 1.0000\n Fe Fe5 1.0 0.59873 0.59873 0.59873 1.0000\n Fe Fe6 1.0 0.90127 0.40126999999999996 0.09872999999999998 1.0000\n Fe Fe7 1.0 0.40126999999999996 0.09872999999999998 0.90127 1.0000\n Fe Fe8 1.0 0.09872999999999998 0.90127 0.40126999999999996 1.0000\n S S1 1.0 0.018108 0.2159 0.37580299999999994 1.0000\n S S2 1.0 0.481892 0.7841 0.8758029999999999 1.0000\n S S3 1.0 0.981892 0.7159 0.124197 1.0000\n S S4 1.0 0.37580299999999994 0.018108 0.2159 1.0000\n S S5 1.0 0.5181079999999999 0.2841 0.6241969999999999 1.0000\n S S6 1.0 0.8758029999999999 0.481892 0.7841 1.0000\n S S7 1.0 0.124197 0.981892 0.7159 1.0000\n S S8 1.0 0.6241969999999999 0.5181079999999999 0.2841 1.0000\n S S9 1.0 0.2159 0.37580299999999994 0.018108 1.0000\n S S10 1.0 0.7159 0.124197 0.981892 1.0000\n S S11 1.0 0.2841 0.6241969999999999 0.5181079999999999 1.0000\n S S12 1.0 0.7841 0.8758029999999999 0.481892 1.0000\n O O1 1.0 0.009228999999999998 0.078126 0.330081 1.0000\n O O2 1.0 0.49077099999999996 0.921874 0.830081 1.0000\n O O3 1.0 0.9907709999999998 0.578126 0.16991899999999996 1.0000\n O O4 1.0 0.330081 0.009228999999999998 0.078126 1.0000\n O O5 1.0 0.509229 0.421874 0.6699189999999999 1.0000\n O O6 1.0 0.830081 0.49077099999999996 0.921874 1.0000\n O O7 1.0 0.16991899999999996 0.9907709999999998 0.578126 1.0000\n O O8 1.0 0.6699189999999999 0.509229 0.421874 1.0000\n O O9 1.0 0.078126 0.330081 0.009228999999999998 1.0000\n O O10 1.0 0.578126 0.16991899999999996 0.9907709999999998 1.0000\n O O11 1.0 0.421874 0.6699189999999999 0.509229 1.0000\n O O12 1.0 0.921874 0.830081 0.49077099999999996 1.0000\n O O13 1.0 0.265422 0.501627 0.4422669999999999 1.0000\n O O14 1.0 0.234578 0.49837299999999995 0.9422669999999999 1.0000\n O O15 1.0 0.7345779999999998 0.001627 0.05773299999999999 1.0000\n O O16 1.0 0.4422669999999999 0.265422 0.501627 1.0000\n O O17 1.0 0.765422 0.9983729999999998 0.557733 1.0000\n O O18 1.0 0.9422669999999999 0.234578 0.49837299999999995 1.0000\n O O19 1.0 0.05773299999999999 0.7345779999999998 0.001627 1.0000\n O O20 1.0 0.557733 0.765422 0.9983729999999998 1.0000\n O O21 1.0 0.501627 0.4422669999999999 0.265422 1.0000\n O O22 1.0 0.001627 0.05773299999999999 0.7345779999999998 1.0000\n O O23 1.0 0.9983729999999998 0.557733 0.765422 1.0000\n O O24 1.0 0.49837299999999995 0.9422669999999999 0.234578 1.0000\n O O25 1.0 0.04089099999999999 0.8023109999999999 0.224554 1.0000\n O O26 1.0 0.4591089999999999 0.19768899999999995 0.7245539999999999 1.0000\n O O27 1.0 0.959109 0.302311 0.275446 1.0000\n O O28 1.0 0.224554 0.04089099999999999 0.8023109999999999 1.0000\n O O29 1.0 0.540891 0.697689 0.775446 1.0000\n O O30 1.0 0.7245539999999999 0.4591089999999999 0.19768899999999995 1.0000\n O O31 1.0 0.275446 0.959109 0.302311 1.0000\n O O32 1.0 0.775446 0.540891 0.697689 1.0000\n O O33 1.0 0.8023109999999999 0.224554 0.04089099999999999 1.0000\n O O34 1.0 0.302311 0.275446 0.959109 1.0000\n O O35 1.0 0.697689 0.775446 0.540891 1.0000\n O O36 1.0 0.19768899999999995 0.7245539999999999 0.4591089999999999 1.0000\n O O37 1.0 0.155441 0.252734 0.4021009999999999 1.0000\n O O38 1.0 0.344559 0.747266 0.9021009999999999 1.0000\n O O39 1.0 0.844559 0.752734 0.09789899999999999 1.0000\n O O40 1.0 0.4021009999999999 0.155441 0.252734 1.0000\n O O41 1.0 0.655441 0.247266 0.5978989999999998 1.0000\n O O42 1.0 0.9021009999999999 0.344559 0.747266 1.0000\n O O43 1.0 0.09789899999999999 0.844559 0.752734 1.0000\n O O44 1.0 0.5978989999999998 0.655441 0.247266 1.0000\n O O45 1.0 0.252734 0.4021009999999999 0.155441 1.0000\n O O46 1.0 0.752734 0.09789899999999999 0.844559 1.0000\n O O47 1.0 0.247266 0.5978989999999998 0.655441 1.0000\n O O48 1.0 0.747266 0.9021009999999999 0.344559 1.0000\n Xe Xe1 1.0 0.5998290989999999 0.507481184 0.5056572730000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b8a72f59-3765-4722-b40a-87a0c69944e3", "mp_id": "mp-1196193", "action_prompt": "Insert a U atom in the line between atoms at indices 46 and 6, and the inserted atom must be 1.62 angstrom from atom at 46 in the cif file.", "input": "data_image0\n_chemical_formula_structural FeSn4H24C8Se10N2\n_chemical_formula_sum \"Fe1 Sn4 H24 C8 Se10 N2\"\n_cell_length_a 11.01614547\n_cell_length_b 11.01614547\n_cell_length_c 11.01614547\n_cell_angle_alpha 123.33029273\n_cell_angle_beta 123.33029273\n_cell_angle_gamma 84.3224831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4044200000000001 0.653 0.37710500000000013 1.0000\n Sn Sn2 1.0 0.275896 0.02731499999999998 0.622895 1.0000\n Sn Sn3 1.0 0.347 0.724104 0.751419 1.0000\n Sn Sn4 1.0 0.9726850000000002 0.59558 0.24858100000000008 1.0000\n H H1 1.0 0.956396 0.426762 0.701332 1.0000\n H H2 1.0 0.7254300000000005 0.25506300000000004 0.29866800000000004 1.0000\n H H3 1.0 0.573238 0.27457 0.529634 1.0000\n H H4 1.0 0.744937 0.04360400000000002 0.47036600000000006 1.0000\n H H5 1.0 0.7908760000000005 0.47452600000000006 0.5820780000000001 1.0000\n H H6 1.0 0.892448 0.208798 0.417922 1.0000\n H H7 1.0 0.525474 0.107552 0.316349 1.0000\n H H8 1.0 0.7912020000000004 0.20912400000000003 0.6836510000000001 1.0000\n H H9 1.0 0.81982 0.4571020000000002 0.7493480000000003 1.0000\n H H10 1.0 0.707754 0.070472 0.250652 1.0000\n H H11 1.0 0.542898 0.292246 0.362718 1.0000\n H H12 1.0 0.9295280000000002 0.18018 0.637282 1.0000\n H H13 1.0 0.891071 0.767 0.839793 1.0000\n H H14 1.0 0.927206 0.051277000000000024 0.16020700000000004 1.0000\n H H15 1.0 0.233 0.072794 0.124071 1.0000\n H H16 1.0 0.9487230000000001 0.10892899999999987 0.875929 1.0000\n H H17 1.0 0.08664999999999999 0.81159 0.924368 1.0000\n H H18 1.0 0.8872220000000002 0.162282 0.075632 1.0000\n H H19 1.0 0.18841 0.112778 0.27506 1.0000\n H H20 1.0 0.8377180000000001 0.9133500000000001 0.7249400000000003 1.0000\n H H21 1.0 0.040938999999999996 0.850531 0.074036 1.0000\n H H22 1.0 0.7764950000000002 0.9669029999999998 0.925964 1.0000\n H H23 1.0 0.149469 0.223505 0.190408 1.0000\n H H24 1.0 0.03309700000000001 0.959061 0.809592 1.0000\n C C1 1.0 0.836229 0.4151830000000002 0.6450240000000003 1.0000\n C C2 1.0 0.7701590000000001 0.19120500000000004 0.354976 1.0000\n C C3 1.0 0.584817 0.229841 0.421046 1.0000\n C C4 1.0 0.808795 0.163771 0.578954 1.0000\n C C5 1.0 0.005143000000000186 0.8452520000000002 0.9561390000000003 1.0000\n C C6 1.0 0.889113 0.049004 0.043861 1.0000\n C C7 1.0 0.15474800000000008 0.11088700000000005 0.1598910000000001 1.0000\n C C8 1.0 0.9509960000000002 0.9948569999999999 0.8401090000000002 1.0000\n Se Se1 1.0 0.126644 0.481405 0.118054 1.0000\n Se Se2 1.0 0.3633510000000002 0.008590000000000136 0.8819460000000002 1.0000\n Se Se3 1.0 0.518595 0.636649 0.645239 1.0000\n Se Se4 1.0 0.9914100000000006 0.873356 0.3547610000000001 1.0000\n Se Se5 1.0 0.435799 0.935799 0.49999999999999994 1.0000\n Se Se6 1.0 0.064201 0.564201 0.49999999999999994 1.0000\n Se Se7 1.0 0.578022 0.5560830000000001 0.281715 1.0000\n Se Se8 1.0 0.27436800000000017 0.29630699999999993 0.718285 1.0000\n Se Se9 1.0 0.443917 0.725632 0.021939000000000004 1.0000\n Se Se10 1.0 0.7036930000000001 0.4219780000000001 0.978061 1.0000\n N N1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural FeSn4H24C8Se10N2U\n_chemical_formula_sum \"Fe1 Sn4 H24 C8 Se10 N2 U1\"\n_cell_length_a 11.01614547\n_cell_length_b 11.01614547\n_cell_length_c 11.01614547\n_cell_angle_alpha 123.33029273\n_cell_angle_beta 123.33029273\n_cell_angle_gamma 84.3224831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Sn Sn1 1.0 0.4044200000000001 0.653 0.37710500000000013 1.0000\n Sn Sn2 1.0 0.275896 0.02731499999999998 0.622895 1.0000\n Sn Sn3 1.0 0.347 0.724104 0.751419 1.0000\n Sn Sn4 1.0 0.9726850000000002 0.59558 0.24858100000000008 1.0000\n H H1 1.0 0.956396 0.426762 0.701332 1.0000\n H H2 1.0 0.7254300000000005 0.25506300000000004 0.29866800000000004 1.0000\n H H3 1.0 0.573238 0.27457 0.529634 1.0000\n H H4 1.0 0.744937 0.04360400000000002 0.47036600000000006 1.0000\n H H5 1.0 0.7908760000000005 0.47452600000000006 0.5820780000000001 1.0000\n H H6 1.0 0.892448 0.208798 0.417922 1.0000\n H H7 1.0 0.525474 0.107552 0.316349 1.0000\n H H8 1.0 0.7912020000000004 0.20912400000000003 0.6836510000000001 1.0000\n H H9 1.0 0.81982 0.4571020000000002 0.7493480000000003 1.0000\n H H10 1.0 0.707754 0.070472 0.250652 1.0000\n H H11 1.0 0.542898 0.292246 0.362718 1.0000\n H H12 1.0 0.9295280000000002 0.18018 0.637282 1.0000\n H H13 1.0 0.891071 0.767 0.839793 1.0000\n H H14 1.0 0.927206 0.051277000000000024 0.16020700000000004 1.0000\n H H15 1.0 0.233 0.072794 0.124071 1.0000\n H H16 1.0 0.9487230000000001 0.10892899999999987 0.875929 1.0000\n H H17 1.0 0.08664999999999999 0.81159 0.924368 1.0000\n H H18 1.0 0.8872220000000002 0.162282 0.075632 1.0000\n H H19 1.0 0.18841 0.112778 0.27506 1.0000\n H H20 1.0 0.8377180000000001 0.9133500000000001 0.7249400000000003 1.0000\n H H21 1.0 0.040938999999999996 0.850531 0.074036 1.0000\n H H22 1.0 0.7764950000000002 0.9669029999999998 0.925964 1.0000\n H H23 1.0 0.149469 0.223505 0.190408 1.0000\n H H24 1.0 0.03309700000000001 0.959061 0.809592 1.0000\n C C1 1.0 0.836229 0.4151830000000002 0.6450240000000003 1.0000\n C C2 1.0 0.7701590000000001 0.19120500000000004 0.354976 1.0000\n C C3 1.0 0.584817 0.229841 0.421046 1.0000\n C C4 1.0 0.808795 0.163771 0.578954 1.0000\n C C5 1.0 0.005143000000000186 0.8452520000000002 0.9561390000000003 1.0000\n C C6 1.0 0.889113 0.049004 0.043861 1.0000\n C C7 1.0 0.15474800000000008 0.11088700000000005 0.1598910000000001 1.0000\n C C8 1.0 0.9509960000000002 0.9948569999999999 0.8401090000000002 1.0000\n Se Se1 1.0 0.126644 0.481405 0.118054 1.0000\n Se Se2 1.0 0.3633510000000002 0.008590000000000136 0.8819460000000002 1.0000\n Se Se3 1.0 0.518595 0.636649 0.645239 1.0000\n Se Se4 1.0 0.9914100000000006 0.873356 0.3547610000000001 1.0000\n Se Se5 1.0 0.435799 0.935799 0.49999999999999994 1.0000\n Se Se6 1.0 0.064201 0.564201 0.49999999999999994 1.0000\n Se Se7 1.0 0.578022 0.5560830000000001 0.281715 1.0000\n Se Se8 1.0 0.27436800000000017 0.29630699999999993 0.718285 1.0000\n Se Se9 1.0 0.443917 0.725632 0.021939000000000004 1.0000\n Se Se10 1.0 0.7036930000000001 0.4219780000000001 0.978061 1.0000\n N N1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n N N2 1.0 0.0 0.0 0.0 1.0000\n U U1 1.0 0.7088664060000002 0.38225223 0.8163654659999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00f76139-1128-401c-99c2-9ca2b0470d73", "mp_id": "mp-1036452", "action_prompt": "Insert a He atom in the line between atoms at indices 0 and 3, and the inserted atom must be 2.18 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14AlBiO16\n_chemical_formula_sum \"Mg14 Al1 Bi1 O16\"\n_cell_length_a 8.795574\n_cell_length_b 8.795574\n_cell_length_c 4.378847\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.247573 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.752427 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.23751900000000004 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762481 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.247573 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.23751900000000004 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.752427 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762481 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.246313 0.246313 0.0 1.0000\n Mg Mg12 1.0 0.753687 0.246313 0.0 1.0000\n Mg Mg13 1.0 0.246313 0.753687 0.0 1.0000\n Mg Mg14 1.0 0.753687 0.753687 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22243 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.216341 0.0 1.0000\n O O3 1.0 0.0 0.77757 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.783659 0.0 1.0000\n O O5 1.0 0.248384 0.248384 0.4999999999999999 1.0000\n O O6 1.0 0.751616 0.248384 0.4999999999999999 1.0000\n O O7 1.0 0.248384 0.751616 0.4999999999999999 1.0000\n O O8 1.0 0.751616 0.751616 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22243 0.0 0.0 1.0000\n O O14 1.0 0.77757 0.0 0.0 1.0000\n O O15 1.0 0.216341 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.783659 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14AlBiO16He\n_chemical_formula_sum \"Mg14 Al1 Bi1 O16 He1\"\n_cell_length_a 8.795574\n_cell_length_b 8.795574\n_cell_length_c 4.378847\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.0 0.4999999999999999 0.0 1.0000\n Mg Mg3 1.0 0.247573 0.0 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.752427 0.0 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.23751900000000004 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.762481 0.4999999999999999 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.0 0.247573 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.4999999999999999 0.23751900000000004 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.0 0.752427 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.4999999999999999 0.762481 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.246313 0.246313 0.0 1.0000\n Mg Mg12 1.0 0.753687 0.246313 0.0 1.0000\n Mg Mg13 1.0 0.246313 0.753687 0.0 1.0000\n Mg Mg14 1.0 0.753687 0.753687 0.0 1.0000\n Al Al1 1.0 0.0 0.0 0.0 1.0000\n Bi Bi1 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n O O1 1.0 0.0 0.22243 0.0 1.0000\n O O2 1.0 0.4999999999999999 0.216341 0.0 1.0000\n O O3 1.0 0.0 0.77757 0.0 1.0000\n O O4 1.0 0.4999999999999999 0.783659 0.0 1.0000\n O O5 1.0 0.248384 0.248384 0.4999999999999999 1.0000\n O O6 1.0 0.751616 0.248384 0.4999999999999999 1.0000\n O O7 1.0 0.248384 0.751616 0.4999999999999999 1.0000\n O O8 1.0 0.751616 0.751616 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O11 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O13 1.0 0.22243 0.0 0.0 1.0000\n O O14 1.0 0.77757 0.0 0.0 1.0000\n O O15 1.0 0.216341 0.4999999999999999 0.0 1.0000\n O O16 1.0 0.783659 0.4999999999999999 0.0 1.0000\n He He1 1.0 0.676194046 0.0 0.34899999999999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9e71a213-368a-4b48-aea5-0dfce5235e13", "mp_id": "mp-541221", "action_prompt": "Insert a W atom in the line between atoms at indices 49 and 19, and the inserted atom must be 1.95 angstrom from atom at 49 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba6H12N12O30\n_chemical_formula_sum \"Ba6 H12 N12 O30\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba6H12N12O30W\n_chemical_formula_sum \"Ba6 H12 N12 O30 W1\"\n_cell_length_a 7.175709\n_cell_length_b 7.1757089999999994\n_cell_length_c 18.225683\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999081999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.857033 0.43158699999999994 0.998008 1.0000\n Ba Ba2 1.0 0.42544599999999994 0.8570329999999999 0.164674 1.0000\n Ba Ba3 1.0 0.431587 0.574554 0.831341 1.0000\n Ba Ba4 1.0 0.568413 0.42544599999999994 0.331341 1.0000\n Ba Ba5 1.0 0.574554 0.142967 0.664674 1.0000\n Ba Ba6 1.0 0.142967 0.568413 0.498008 1.0000\n H H1 1.0 0.027028999999999987 0.17026899999999998 0.378499 1.0000\n H H2 1.0 0.85676 0.027029 0.545165 1.0000\n H H3 1.0 0.170269 0.14324 0.211832 1.0000\n H H4 1.0 0.829731 0.85676 0.711832 1.0000\n H H5 1.0 0.14323999999999992 0.9729709999999999 0.045165 1.0000\n H H6 1.0 0.9729710000000001 0.829731 0.878499 1.0000\n H H7 1.0 0.145877 0.10384 0.435269 1.0000\n H H8 1.0 0.042037 0.145877 0.601936 1.0000\n H H9 1.0 0.10383999999999978 0.9579629999999997 0.268603 1.0000\n H H10 1.0 0.89616 0.042036999999999984 0.768603 1.0000\n H H11 1.0 0.9579629999999999 0.8541229999999999 0.101936 1.0000\n H H12 1.0 0.854123 0.8961599999999998 0.9352690000000001 1.0000\n N N1 1.0 0.03678200000000001 0.246695 0.145303 1.0000\n N N2 1.0 0.790087 0.036782 0.311969 1.0000\n N N3 1.0 0.24669499999999997 0.20991299999999996 0.978636 1.0000\n N N4 1.0 0.753305 0.790087 0.478636 1.0000\n N N5 1.0 0.20991299999999988 0.9632179999999998 0.811969 1.0000\n N N6 1.0 0.9632180000000002 0.753305 0.645303 1.0000\n N N7 1.0 0.12486000000000001 0.570478 0.325063 1.0000\n N N8 1.0 0.554382 0.12486 0.491729 1.0000\n N N9 1.0 0.570478 0.445618 0.158396 1.0000\n N N10 1.0 0.429522 0.554382 0.658396 1.0000\n N N11 1.0 0.44561799999999996 0.8751399999999999 0.991729 1.0000\n N N12 1.0 0.87514 0.429522 0.825063 1.0000\n O O1 1.0 0.10531200000000004 0.437874 0.12332400000000002 1.0000\n O O2 1.0 0.667438 0.10531199999999999 0.28999 1.0000\n O O3 1.0 0.4378739999999999 0.33256199999999986 0.956657 1.0000\n O O4 1.0 0.562126 0.667438 0.456657 1.0000\n O O5 1.0 0.3325619999999999 0.8946879999999998 0.78999 1.0000\n O O6 1.0 0.894688 0.5621259999999999 0.623324 1.0000\n O O7 1.0 0.868273 0.105007 0.11289399999999998 1.0000\n O O8 1.0 0.763266 0.868273 0.27956 1.0000\n O O9 1.0 0.10500699999999998 0.23673399999999994 0.946227 1.0000\n O O10 1.0 0.894993 0.763266 0.446227 1.0000\n O O11 1.0 0.236734 0.13172699999999998 0.77956 1.0000\n O O12 1.0 0.13172699999999996 0.8949929999999998 0.612894 1.0000\n O O13 1.0 0.29700299999999996 0.5960569999999998 0.295537 1.0000\n O O14 1.0 0.700946 0.297003 0.46220399999999995 1.0000\n O O15 1.0 0.596057 0.29905399999999993 0.128871 1.0000\n O O16 1.0 0.40394300000000005 0.700946 0.628871 1.0000\n O O17 1.0 0.299054 0.702997 0.9622039999999998 1.0000\n O O18 1.0 0.702997 0.403943 0.795537 1.0000\n O O19 1.0 0.010874999999999958 0.6175699999999998 0.284778 1.0000\n O O20 1.0 0.393305 0.010874999999999998 0.451444 1.0000\n O O21 1.0 0.61757 0.606695 0.118111 1.0000\n O O22 1.0 0.38243 0.39330499999999996 0.618111 1.0000\n O O23 1.0 0.606695 0.989125 0.951444 1.0000\n O O24 1.0 0.989125 0.3824299999999999 0.784778 1.0000\n O O25 1.0 0.15454699999999993 0.23099999999999996 0.411727 1.0000\n O O26 1.0 0.9235470000000001 0.154547 0.578394 1.0000\n O O27 1.0 0.231 0.076453 0.24506000000000003 1.0000\n O O28 1.0 0.769 0.9235469999999998 0.74506 1.0000\n O O29 1.0 0.07645300000000001 0.8454529999999999 0.078394 1.0000\n O O30 1.0 0.845453 0.769 0.911727 1.0000\n W W1 1.0 0.59963164 0.02434664 0.378917 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d9e5be54-f8ad-4804-8f6e-aff9abe389a6", "mp_id": "mp-1223651", "action_prompt": "Insert a Lu atom in the line between atoms at indices 4 and 9, and the inserted atom must be 6.95 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural La20Os12C13\n_chemical_formula_sum \"La20 Os12 C13\"\n_cell_length_a 15.968332\n_cell_length_b 6.805853\n_cell_length_c 9.18086384\n_cell_angle_alpha 89.93005953000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.7658589999999998 0.739193 1.0000\n La La2 1.0 0.49999999999999994 0.749147 0.252317 1.0000\n La La3 1.0 0.374208 0.749454 0.874774 1.0000\n La La4 1.0 0.880986 0.7649439999999996 0.380509 1.0000\n La La5 1.0 0.119014 0.7649439999999996 0.380509 1.0000\n La La6 1.0 0.625792 0.749454 0.874774 1.0000\n La La7 1.0 0.0 0.2341409999999999 0.260807 1.0000\n La La8 1.0 0.49999999999999994 0.250853 0.7476830000000001 1.0000\n La La9 1.0 0.119014 0.23505599999999996 0.619491 1.0000\n La La10 1.0 0.625792 0.250546 0.125226 1.0000\n La La11 1.0 0.374208 0.250546 0.125226 1.0000\n La La12 1.0 0.880986 0.23505599999999996 0.619491 1.0000\n La La13 1.0 0.333509 0.0 0.49999999999999994 1.0000\n La La14 1.0 0.833619 0.0 0.0 1.0000\n La La15 1.0 0.166381 0.0 0.0 1.0000\n La La16 1.0 0.666491 0.0 0.49999999999999994 1.0000\n La La17 1.0 0.165944 0.4999999999999998 0.0 1.0000\n La La18 1.0 0.667288 0.4999999999999998 0.49999999999999994 1.0000\n La La19 1.0 0.332712 0.4999999999999998 0.49999999999999994 1.0000\n La La20 1.0 0.834056 0.4999999999999998 0.0 1.0000\n Os Os1 1.0 0.0 0.748951 0.095976 1.0000\n Os Os2 1.0 0.49999999999999994 0.749612 0.598523 1.0000\n Os Os3 1.0 0.20269 0.749419 0.701968 1.0000\n Os Os4 1.0 0.700449 0.7495659999999997 0.200366 1.0000\n Os Os5 1.0 0.299551 0.7495659999999997 0.200366 1.0000\n Os Os6 1.0 0.79731 0.749419 0.701968 1.0000\n Os Os7 1.0 0.0 0.25104899999999997 0.9040240000000002 1.0000\n Os Os8 1.0 0.49999999999999994 0.25038799999999994 0.401477 1.0000\n Os Os9 1.0 0.299551 0.250434 0.799634 1.0000\n Os Os10 1.0 0.79731 0.250581 0.2980320000000001 1.0000\n Os Os11 1.0 0.20269 0.250581 0.2980320000000001 1.0000\n Os Os12 1.0 0.700449 0.250434 0.799634 1.0000\n C C1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n C C2 1.0 0.0 0.0 0.0 1.0000\n C C3 1.0 0.250054 0.001663 0.7500060000000001 1.0000\n C C4 1.0 0.749946 0.9983369999999997 0.249994 1.0000\n C C5 1.0 0.250054 0.9983369999999997 0.249994 1.0000\n C C6 1.0 0.749946 0.001663 0.7500060000000001 1.0000\n C C7 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n C C8 1.0 0.0 0.4999999999999998 0.0 1.0000\n C C9 1.0 0.250295 0.49930499999999994 0.750931 1.0000\n C C10 1.0 0.749705 0.500695 0.24906900000000004 1.0000\n C C11 1.0 0.250295 0.500695 0.24906900000000004 1.0000\n C C12 1.0 0.749705 0.49930499999999994 0.750931 1.0000\n C C13 1.0 0.0 0.0 0.49999999999999994 1.0000\n", "output": "data_image0\n_chemical_formula_structural La20Os12C13Lu\n_chemical_formula_sum \"La20 Os12 C13 Lu1\"\n_cell_length_a 15.968332\n_cell_length_b 6.805853\n_cell_length_c 9.18086384\n_cell_angle_alpha 89.93005953000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.0 0.7658589999999998 0.739193 1.0000\n La La2 1.0 0.49999999999999994 0.749147 0.252317 1.0000\n La La3 1.0 0.374208 0.749454 0.874774 1.0000\n La La4 1.0 0.880986 0.7649439999999996 0.380509 1.0000\n La La5 1.0 0.119014 0.7649439999999996 0.380509 1.0000\n La La6 1.0 0.625792 0.749454 0.874774 1.0000\n La La7 1.0 0.0 0.2341409999999999 0.260807 1.0000\n La La8 1.0 0.49999999999999994 0.250853 0.7476830000000001 1.0000\n La La9 1.0 0.119014 0.23505599999999996 0.619491 1.0000\n La La10 1.0 0.625792 0.250546 0.125226 1.0000\n La La11 1.0 0.374208 0.250546 0.125226 1.0000\n La La12 1.0 0.880986 0.23505599999999996 0.619491 1.0000\n La La13 1.0 0.333509 0.0 0.49999999999999994 1.0000\n La La14 1.0 0.833619 0.0 0.0 1.0000\n La La15 1.0 0.166381 0.0 0.0 1.0000\n La La16 1.0 0.666491 0.0 0.49999999999999994 1.0000\n La La17 1.0 0.165944 0.4999999999999998 0.0 1.0000\n La La18 1.0 0.667288 0.4999999999999998 0.49999999999999994 1.0000\n La La19 1.0 0.332712 0.4999999999999998 0.49999999999999994 1.0000\n La La20 1.0 0.834056 0.4999999999999998 0.0 1.0000\n Os Os1 1.0 0.0 0.748951 0.095976 1.0000\n Os Os2 1.0 0.49999999999999994 0.749612 0.598523 1.0000\n Os Os3 1.0 0.20269 0.749419 0.701968 1.0000\n Os Os4 1.0 0.700449 0.7495659999999997 0.200366 1.0000\n Os Os5 1.0 0.299551 0.7495659999999997 0.200366 1.0000\n Os Os6 1.0 0.79731 0.749419 0.701968 1.0000\n Os Os7 1.0 0.0 0.25104899999999997 0.9040240000000002 1.0000\n Os Os8 1.0 0.49999999999999994 0.25038799999999994 0.401477 1.0000\n Os Os9 1.0 0.299551 0.250434 0.799634 1.0000\n Os Os10 1.0 0.79731 0.250581 0.2980320000000001 1.0000\n Os Os11 1.0 0.20269 0.250581 0.2980320000000001 1.0000\n Os Os12 1.0 0.700449 0.250434 0.799634 1.0000\n C C1 1.0 0.49999999999999994 0.0 0.49999999999999994 1.0000\n C C2 1.0 0.0 0.0 0.0 1.0000\n C C3 1.0 0.250054 0.001663 0.7500060000000001 1.0000\n C C4 1.0 0.749946 0.9983369999999997 0.249994 1.0000\n C C5 1.0 0.250054 0.9983369999999997 0.249994 1.0000\n C C6 1.0 0.749946 0.001663 0.7500060000000001 1.0000\n C C7 1.0 0.49999999999999994 0.4999999999999998 0.49999999999999994 1.0000\n C C8 1.0 0.0 0.4999999999999998 0.0 1.0000\n C C9 1.0 0.250295 0.49930499999999994 0.750931 1.0000\n C C10 1.0 0.749705 0.500695 0.24906900000000004 1.0000\n C C11 1.0 0.250295 0.500695 0.24906900000000004 1.0000\n C C12 1.0 0.749705 0.49930499999999994 0.750931 1.0000\n C C13 1.0 0.0 0.0 0.49999999999999994 1.0000\n Lu Lu1 1.0 0.505178836 0.3729727239999999 0.185983354 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8bca7ab-e9c2-4c22-87d8-65557a5272f6", "mp_id": "mp-1175183", "action_prompt": "Insert a Hf atom in the line between atoms at indices 23 and 22, and the inserted atom must be 2.41 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li14Mn8Co2O24\n_chemical_formula_sum \"Li14 Mn8 Co2 O24\"\n_cell_length_a 5.93090731\n_cell_length_b 10.368841130000002\n_cell_length_c 8.0209691\n_cell_angle_alpha 110.1693237\n_cell_angle_beta 75.24929671\n_cell_angle_gamma 82.80173089000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7508849999999999 0.165758 0.832543 1.0000\n Li Li2 1.0 0.24917499999999998 0.167538 0.834077 1.0000\n Li Li3 1.0 0.889535 0.089666 0.441795 1.0000\n Li Li4 1.0 0.389938 0.088582 0.441232 1.0000\n Li Li5 1.0 0.6100399999999999 0.244806 0.225455 1.0000\n Li Li6 1.0 0.11049699999999998 0.243696 0.224885 1.0000\n Li Li7 1.0 0.877812 0.40833 0.082493 1.0000\n Li Li8 1.0 0.386665 0.405451 0.0839 1.0000\n Li Li9 1.0 0.613385 0.92786 0.582732 1.0000\n Li Li10 1.0 0.12223300000000009 0.9249959999999998 0.584138 1.0000\n Li Li11 1.0 0.8848989999999995 0.7521610000000001 0.7584210000000002 1.0000\n Li Li12 1.0 0.37174200000000035 0.7518619999999996 0.752495 1.0000\n Li Li13 1.0 0.6282579999999999 0.5815429999999999 0.914193 1.0000\n Li Li14 1.0 0.11512899999999995 0.58124 0.908259 1.0000\n Mn Mn1 1.0 0.743734 0.830236 0.165692 1.0000\n Mn Mn2 1.0 0.24699599999999988 0.83136 0.16789900000000005 1.0000\n Mn Mn3 1.0 0.256243 0.503091 0.500977 1.0000\n Mn Mn4 1.0 0.752943 0.501942 0.49879100000000004 1.0000\n Mn Mn5 1.0 0.9897509999999995 0.005114000000000052 0.9956700000000003 1.0000\n Mn Mn6 1.0 0.489467 0.00494699999999997 0.994882 1.0000\n Mn Mn7 1.0 0.010213999999999944 0.32827200000000006 0.6710250000000001 1.0000\n Mn Mn8 1.0 0.510504 0.32836999999999994 0.671799 1.0000\n Co Co1 1.0 0.5000059999999998 0.66665 0.333328 1.0000\n Co Co2 1.0 0.999997 0.666643 0.333333 1.0000\n O O1 1.0 0.17368299999999998 0.029411 0.17934 1.0000\n O O2 1.0 0.674882 0.028419999999999997 0.179121 1.0000\n O O3 1.0 0.826305 0.303909 0.487324 1.0000\n O O4 1.0 0.325105 0.30490899999999993 0.48755 1.0000\n O O5 1.0 0.6921239999999999 0.369132 0.847957 1.0000\n O O6 1.0 0.191336 0.370546 0.848032 1.0000\n O O7 1.0 0.30785599999999985 0.9642059999999999 0.8187140000000003 1.0000\n O O8 1.0 0.808661 0.9627989999999998 0.818639 1.0000\n O O9 1.0 0.684367 0.697058 0.510811 1.0000\n O O10 1.0 0.20166500000000004 0.699354 0.5312 1.0000\n O O11 1.0 0.79833 0.6339639999999999 0.135471 1.0000\n O O12 1.0 0.315623 0.636253 0.15585500000000002 1.0000\n O O13 1.0 0.454072 0.8664679999999998 0.369925 1.0000\n O O14 1.0 0.9571100000000001 0.8625039999999998 0.37002400000000013 1.0000\n O O15 1.0 0.5459240000000001 0.466846 0.296736 1.0000\n O O16 1.0 0.04287800000000001 0.47081499999999993 0.296637 1.0000\n O O17 1.0 0.932895 0.194281 0.043864 1.0000\n O O18 1.0 0.433255 0.19435099999999997 0.043741 1.0000\n O O19 1.0 0.06712599999999998 0.139103 0.62281 1.0000\n O O20 1.0 0.566792 0.138912 0.622898 1.0000\n O O21 1.0 0.960433 0.5328519999999999 0.698696 1.0000\n O O22 1.0 0.463816 0.531635 0.700826 1.0000\n O O23 1.0 0.536163 0.801663 0.965844 1.0000\n O O24 1.0 0.03955 0.800497 0.967972 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li14Mn8Co2O24Hf\n_chemical_formula_sum \"Li14 Mn8 Co2 O24 Hf1\"\n_cell_length_a 5.93090731\n_cell_length_b 10.368841130000002\n_cell_length_c 8.0209691\n_cell_angle_alpha 110.1693237\n_cell_angle_beta 75.24929671\n_cell_angle_gamma 82.80173089000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7508849999999999 0.165758 0.832543 1.0000\n Li Li2 1.0 0.24917499999999998 0.167538 0.834077 1.0000\n Li Li3 1.0 0.889535 0.089666 0.441795 1.0000\n Li Li4 1.0 0.389938 0.088582 0.441232 1.0000\n Li Li5 1.0 0.6100399999999999 0.244806 0.225455 1.0000\n Li Li6 1.0 0.11049699999999998 0.243696 0.224885 1.0000\n Li Li7 1.0 0.877812 0.40833 0.082493 1.0000\n Li Li8 1.0 0.386665 0.405451 0.0839 1.0000\n Li Li9 1.0 0.613385 0.92786 0.582732 1.0000\n Li Li10 1.0 0.12223300000000009 0.9249959999999998 0.584138 1.0000\n Li Li11 1.0 0.8848989999999995 0.7521610000000001 0.7584210000000002 1.0000\n Li Li12 1.0 0.37174200000000035 0.7518619999999996 0.752495 1.0000\n Li Li13 1.0 0.6282579999999999 0.5815429999999999 0.914193 1.0000\n Li Li14 1.0 0.11512899999999995 0.58124 0.908259 1.0000\n Mn Mn1 1.0 0.743734 0.830236 0.165692 1.0000\n Mn Mn2 1.0 0.24699599999999988 0.83136 0.16789900000000005 1.0000\n Mn Mn3 1.0 0.256243 0.503091 0.500977 1.0000\n Mn Mn4 1.0 0.752943 0.501942 0.49879100000000004 1.0000\n Mn Mn5 1.0 0.9897509999999995 0.005114000000000052 0.9956700000000003 1.0000\n Mn Mn6 1.0 0.489467 0.00494699999999997 0.994882 1.0000\n Mn Mn7 1.0 0.010213999999999944 0.32827200000000006 0.6710250000000001 1.0000\n Mn Mn8 1.0 0.510504 0.32836999999999994 0.671799 1.0000\n Co Co1 1.0 0.5000059999999998 0.66665 0.333328 1.0000\n Co Co2 1.0 0.999997 0.666643 0.333333 1.0000\n O O1 1.0 0.17368299999999998 0.029411 0.17934 1.0000\n O O2 1.0 0.674882 0.028419999999999997 0.179121 1.0000\n O O3 1.0 0.826305 0.303909 0.487324 1.0000\n O O4 1.0 0.325105 0.30490899999999993 0.48755 1.0000\n O O5 1.0 0.6921239999999999 0.369132 0.847957 1.0000\n O O6 1.0 0.191336 0.370546 0.848032 1.0000\n O O7 1.0 0.30785599999999985 0.9642059999999999 0.8187140000000003 1.0000\n O O8 1.0 0.808661 0.9627989999999998 0.818639 1.0000\n O O9 1.0 0.684367 0.697058 0.510811 1.0000\n O O10 1.0 0.20166500000000004 0.699354 0.5312 1.0000\n O O11 1.0 0.79833 0.6339639999999999 0.135471 1.0000\n O O12 1.0 0.315623 0.636253 0.15585500000000002 1.0000\n O O13 1.0 0.454072 0.8664679999999998 0.369925 1.0000\n O O14 1.0 0.9571100000000001 0.8625039999999998 0.37002400000000013 1.0000\n O O15 1.0 0.5459240000000001 0.466846 0.296736 1.0000\n O O16 1.0 0.04287800000000001 0.47081499999999993 0.296637 1.0000\n O O17 1.0 0.932895 0.194281 0.043864 1.0000\n O O18 1.0 0.433255 0.19435099999999997 0.043741 1.0000\n O O19 1.0 0.06712599999999998 0.139103 0.62281 1.0000\n O O20 1.0 0.566792 0.138912 0.622898 1.0000\n O O21 1.0 0.960433 0.5328519999999999 0.698696 1.0000\n O O22 1.0 0.463816 0.531635 0.700826 1.0000\n O O23 1.0 0.536163 0.801663 0.965844 1.0000\n O O24 1.0 0.03955 0.800497 0.967972 1.0000\n Hf Hf1 1.0 0.5940043079999998 0.6666486839999999 0.3333289400000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9140daee-0c39-4b8b-915a-cf6477fe4f46", "mp_id": "mp-678", "action_prompt": "Insert a Cd atom in the line between atoms at indices 32 and 5, and the inserted atom must be 2.20 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg54Ag17\n_chemical_formula_sum \"Mg54 Ag17\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg54Ag17Cd\n_chemical_formula_sum \"Mg54 Ag17 Cd1\"\n_cell_length_a 12.44401349\n_cell_length_b 12.4440135\n_cell_length_c 12.4440135\n_cell_angle_alpha 107.636966\n_cell_angle_beta 110.18673898\n_cell_angle_gamma 110.60566619\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.47968496 0.873425 0.60625996 1.0000\n Mg Mg2 1.0 0.26716502999999986 0.873425 0.39374004 1.0000\n Mg Mg3 1.0 0.7328349699999999 0.12657500000000002 0.60625996 1.0000\n Mg Mg4 1.0 0.5203150399999998 0.12657499999999994 0.39374004 1.0000\n Mg Mg5 1.0 0.56683524 0.67498291 0.89185233 1.0000\n Mg Mg6 1.0 0.78313058 0.67498291 0.10814767000000002 1.0000\n Mg Mg7 1.0 0.21686942 0.32501709000000006 0.89185233 1.0000\n Mg Mg8 1.0 0.43316476 0.32501709 0.10814767000000002 1.0000\n Mg Mg9 1.0 0.81658263 0.09846276999999996 0.9150454 1.0000\n Mg Mg10 1.0 0.18341737 0.90153723 0.08495460000000002 1.0000\n Mg Mg11 1.0 0.81658263 0.90153723 0.71811985 1.0000\n Mg Mg12 1.0 0.18341737 0.09846277 0.28188015 1.0000\n Mg Mg13 1.0 0.67908322 0.39675303999999995 0.07583625 1.0000\n Mg Mg14 1.0 0.32091678 0.60324696 0.92416375 1.0000\n Mg Mg15 1.0 0.6790832199999994 0.60324696 0.28233018 1.0000\n Mg Mg16 1.0 0.32091677999999996 0.39675303999999995 0.71766982 1.0000\n Mg Mg17 1.0 0.61096332 0.7796195500000002 0.16865623 1.0000\n Mg Mg18 1.0 0.88459318 0.4999999999999999 0.38459318 1.0000\n Mg Mg19 1.0 0.11540681999999992 0.4999999999999999 0.61540682 1.0000\n Mg Mg20 1.0 0.3789506 0.58007972 0.58169072 1.0000\n Mg Mg21 1.0 0.998389 0.7972598799999999 0.41830928000000006 1.0000\n Mg Mg22 1.0 0.0016110000000000354 0.41992028 0.79887089 1.0000\n Mg Mg23 1.0 0.6210493999999999 0.20274011999999994 0.20112911 1.0000\n Mg Mg24 1.0 0.6210494 0.4199202800000001 0.41830928000000006 1.0000\n Mg Mg25 1.0 0.0016110000000000265 0.20274012000000002 0.58169072 1.0000\n Mg Mg26 1.0 0.998389 0.58007972 0.20112911 1.0000\n Mg Mg27 1.0 0.3789506000000001 0.7972598799999999 0.79887089 1.0000\n Mg Mg28 1.0 0.30623124999999995 0.37170838999999994 0.29261004 1.0000\n Mg Mg29 1.0 0.07909835999999999 0.013621219999999991 0.70738996 1.0000\n Mg Mg30 1.0 0.9209016399999997 0.6282916099999998 0.93452286 1.0000\n Mg Mg31 1.0 0.69376875 0.9863787799999999 0.06547714 1.0000\n Mg Mg32 1.0 0.69376875 0.62829161 0.70738996 1.0000\n Mg Mg33 1.0 0.92090164 0.9863787799999999 0.29261004 1.0000\n Mg Mg34 1.0 0.07909835999999999 0.37170838999999994 0.06547714 1.0000\n Mg Mg35 1.0 0.30623125 0.013621219999999953 0.93452286 1.0000\n Mg Mg36 1.0 0.43702226999999993 0.33261248 0.53256409 1.0000\n Mg Mg37 1.0 0.80004839 0.90445818 0.46743591000000007 1.0000\n Mg Mg38 1.0 0.19995160999999997 0.66738752 0.10440979 1.0000\n Mg Mg39 1.0 0.5629777300000001 0.09554181999999994 0.8955902100000002 1.0000\n Mg Mg40 1.0 0.56297773 0.6673875200000001 0.46743591000000007 1.0000\n Mg Mg41 1.0 0.19995160999999997 0.09554182000000006 0.53256409 1.0000\n Mg Mg42 1.0 0.8000483899999999 0.3326124799999999 0.8955902100000002 1.0000\n Mg Mg43 1.0 0.43702226999999993 0.90445818 0.10440979 1.0000\n Mg Mg44 1.0 0.11402841 0.11402841 0.0 1.0000\n Mg Mg45 1.0 0.88597159 0.88597159 0.0 1.0000\n Mg Mg46 1.0 0.4999999999999999 0.14536208999999992 0.64536209 1.0000\n Mg Mg47 1.0 0.4999999999999999 0.85463791 0.35463791 1.0000\n Mg Mg48 1.0 0.10215634999999998 0.43775595 0.3355996 1.0000\n Mg Mg49 1.0 0.10215634999999998 0.7665567499999999 0.6644004 1.0000\n Mg Mg50 1.0 0.89784365 0.56224405 0.6644004 1.0000\n Mg Mg51 1.0 0.89784365 0.23344325 0.3355996 1.0000\n Mg Mg52 1.0 0.38903668 0.55769291 0.16865623 1.0000\n Mg Mg53 1.0 0.38903668 0.2203804500000001 0.8313437700000001 1.0000\n Mg Mg54 1.0 0.6109633200000001 0.44230709000000007 0.8313437700000001 1.0000\n Ag Ag1 1.0 0.6245655700000001 0.8320970500000001 0.7924685200000001 1.0000\n Ag Ag2 1.0 0.039628519999999993 0.83209705 0.20753148 1.0000\n Ag Ag3 1.0 0.96037148 0.16790295000000005 0.7924685200000001 1.0000\n Ag Ag4 1.0 0.37543442999999993 0.16790295 0.20753148 1.0000\n Ag Ag5 1.0 0.83253006 0.29012190000000004 0.12265196 1.0000\n Ag Ag6 1.0 0.16746993999999996 0.7098780999999998 0.87734804 1.0000\n Ag Ag7 1.0 0.83253006 0.7098780999999998 0.54240816 1.0000\n Ag Ag8 1.0 0.16746994000000004 0.29012190000000004 0.4575918400000001 1.0000\n Ag Ag9 1.0 0.70082761 0.03414076 0.33331315 1.0000\n Ag Ag10 1.0 0.7008276100000002 0.36751446000000004 0.6666868500000002 1.0000\n Ag Ag11 1.0 0.29917239000000007 0.9658592399999999 0.6666868500000002 1.0000\n Ag Ag12 1.0 0.29917239 0.63248554 0.33331315 1.0000\n Ag Ag13 1.0 0.0 0.8312814499999998 0.83128145 1.0000\n Ag Ag14 1.0 8.921743981693132e-18 0.16871855000000002 0.16871855 1.0000\n Ag Ag15 1.0 0.81089019 0.31089019 0.49999999999999994 1.0000\n Ag Ag16 1.0 0.18910981000000002 0.68910981 0.49999999999999994 1.0000\n Ag Ag17 1.0 0.4999999999999999 0.4999999999999999 0.0 1.0000\n Cd Cd1 1.0 0.8272173192000001 0.7746295884 0.1671756284 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f7e645d6-094e-4cf4-bef1-448e3551b331", "mp_id": "mp-1374432", "action_prompt": "Insert a As atom in the line between atoms at indices 20 and 7, and the inserted atom must be 5.95 angstrom from atom at 20 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ni4As4O20\n_chemical_formula_sum \"Mg4 Ni4 As4 O20\"\n_cell_length_a 5.80487\n_cell_length_b 7.48795\n_cell_length_c 8.385389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027135 0.833678 0.679316 1.0000\n Mg Mg2 1.0 0.472865 0.16632200000000005 0.179316 1.0000\n Mg Mg3 1.0 0.9728650000000001 0.333678 0.820684 1.0000\n Mg Mg4 1.0 0.527135 0.6663220000000003 0.320684 1.0000\n Ni Ni1 1.0 0.256764 0.7558170000000002 0.998523 1.0000\n Ni Ni2 1.0 0.243236 0.2441830000000001 0.498523 1.0000\n Ni Ni3 1.0 0.7432360000000001 0.255817 0.501477 1.0000\n Ni Ni4 1.0 0.756764 0.744183 0.001477 1.0000\n As As1 1.0 0.477891 0.111109 0.82055 1.0000\n As As2 1.0 0.022109 0.8888910000000002 0.32055 1.0000\n As As3 1.0 0.522109 0.611109 0.67945 1.0000\n As As4 1.0 0.977891 0.388891 0.17945 1.0000\n O O1 1.0 0.514244 0.921293 0.934016 1.0000\n O O2 1.0 0.985756 0.078707 0.434016 1.0000\n O O3 1.0 0.485756 0.421293 0.565984 1.0000\n O O4 1.0 0.014244 0.578707 0.065984 1.0000\n O O5 1.0 0.405617 0.268437 0.957062 1.0000\n O O6 1.0 0.09438300000000001 0.731563 0.457062 1.0000\n O O7 1.0 0.594383 0.768437 0.542938 1.0000\n O O8 1.0 0.9056170000000001 0.231563 0.042938 1.0000\n O O9 1.0 0.73429 0.146912 0.722296 1.0000\n O O10 1.0 0.76571 0.853088 0.222296 1.0000\n O O11 1.0 0.26571 0.646912 0.777704 1.0000\n O O12 1.0 0.23429 0.3530880000000001 0.277704 1.0000\n O O13 1.0 0.241201 0.090344 0.697116 1.0000\n O O14 1.0 0.258799 0.9096560000000004 0.197116 1.0000\n O O15 1.0 0.758799 0.590344 0.802884 1.0000\n O O16 1.0 0.741201 0.409656 0.302884 1.0000\n O O17 1.0 0.999312 0.872659 0.9162719999999999 1.0000\n O O18 1.0 0.500688 0.127341 0.416272 1.0000\n O O19 1.0 0.000688 0.372659 0.583728 1.0000\n O O20 1.0 0.499312 0.627341 0.083728 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ni4As4O20As\n_chemical_formula_sum \"Mg4 Ni4 As5 O20\"\n_cell_length_a 5.80487\n_cell_length_b 7.48795\n_cell_length_c 8.385389\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.027135 0.833678 0.679316 1.0000\n Mg Mg2 1.0 0.472865 0.16632200000000005 0.179316 1.0000\n Mg Mg3 1.0 0.9728650000000001 0.333678 0.820684 1.0000\n Mg Mg4 1.0 0.527135 0.6663220000000003 0.320684 1.0000\n Ni Ni1 1.0 0.256764 0.7558170000000002 0.998523 1.0000\n Ni Ni2 1.0 0.243236 0.2441830000000001 0.498523 1.0000\n Ni Ni3 1.0 0.7432360000000001 0.255817 0.501477 1.0000\n Ni Ni4 1.0 0.756764 0.744183 0.001477 1.0000\n As As1 1.0 0.477891 0.111109 0.82055 1.0000\n As As2 1.0 0.022109 0.8888910000000002 0.32055 1.0000\n As As3 1.0 0.522109 0.611109 0.67945 1.0000\n As As4 1.0 0.977891 0.388891 0.17945 1.0000\n O O1 1.0 0.514244 0.921293 0.934016 1.0000\n O O2 1.0 0.985756 0.078707 0.434016 1.0000\n O O3 1.0 0.485756 0.421293 0.565984 1.0000\n O O4 1.0 0.014244 0.578707 0.065984 1.0000\n O O5 1.0 0.405617 0.268437 0.957062 1.0000\n O O6 1.0 0.09438300000000001 0.731563 0.457062 1.0000\n O O7 1.0 0.594383 0.768437 0.542938 1.0000\n O O8 1.0 0.9056170000000001 0.231563 0.042938 1.0000\n O O9 1.0 0.73429 0.146912 0.722296 1.0000\n O O10 1.0 0.76571 0.853088 0.222296 1.0000\n O O11 1.0 0.26571 0.646912 0.777704 1.0000\n O O12 1.0 0.23429 0.3530880000000001 0.277704 1.0000\n O O13 1.0 0.241201 0.090344 0.697116 1.0000\n O O14 1.0 0.258799 0.9096560000000004 0.197116 1.0000\n O O15 1.0 0.758799 0.590344 0.802884 1.0000\n O O16 1.0 0.741201 0.409656 0.302884 1.0000\n O O17 1.0 0.999312 0.872659 0.9162719999999999 1.0000\n O O18 1.0 0.500688 0.127341 0.416272 1.0000\n O O19 1.0 0.000688 0.372659 0.583728 1.0000\n O O20 1.0 0.499312 0.627341 0.083728 1.0000\n As As5 1.0 0.752066934 0.619353361 0.152128171 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "0b4d4165-30f9-4110-9dc4-8d55e0b2ea04", "mp_id": "mp-1175476", "action_prompt": "Insert a S atom in the line between atoms at indices 15 and 0, and the inserted atom must be 7.02 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li9Co7O16\n_chemical_formula_sum \"Li9 Co7 O16\"\n_cell_length_a 2.98362\n_cell_length_b 9.74424399\n_cell_length_c 10.11371034\n_cell_angle_alpha 77.44947545\n_cell_angle_beta 89.18801387\n_cell_angle_gamma 88.67283281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002862000000000002 0.499772 0.755789 1.0000\n Li Li2 1.0 0.502173 0.248957 0.372832 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.4978270000000001 0.7510429999999999 0.627168 1.0000\n Li Li5 1.0 0.498895 0.248496 0.878559 1.0000\n Li Li6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li7 1.0 0.501105 0.7515039999999997 0.12144099999999998 1.0000\n Li Li8 1.0 0.9971380000000002 0.500228 0.24421099999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0017110000000000083 0.7395929999999998 0.879265 1.0000\n Co Co2 1.0 0.9982890000000002 0.260407 0.120735 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Co Co4 1.0 0.50303 0.997247 0.75063 1.0000\n Co Co5 1.0 0.0024990000000000142 0.7507509999999997 0.369638 1.0000\n Co Co6 1.0 0.997501 0.249249 0.630362 1.0000\n Co Co7 1.0 0.49697 0.0027530000000000037 0.24936999999999998 1.0000\n O O1 1.0 0.470014 0.634086 0.817332 1.0000\n O O2 1.0 0.98796 0.377057 0.449915 1.0000\n O O3 1.0 0.45889900000000006 0.125754 0.074061 1.0000\n O O4 1.0 0.008729000000000018 0.8696339999999999 0.703906 1.0000\n O O5 1.0 0.9974900000000002 0.35988600000000004 0.955536 1.0000\n O O6 1.0 0.503234 0.12236900000000002 0.573014 1.0000\n O O7 1.0 0.001289000000000012 0.8780929999999999 0.195812 1.0000\n O O8 1.0 0.512464 0.629645 0.316157 1.0000\n O O9 1.0 0.4875360000000001 0.370355 0.683843 1.0000\n O O10 1.0 0.991271 0.130366 0.296094 1.0000\n O O11 1.0 0.541101 0.8742459999999999 0.925939 1.0000\n O O12 1.0 0.012040000000000007 0.622943 0.550085 1.0000\n O O13 1.0 0.998711 0.121907 0.804188 1.0000\n O O14 1.0 0.496766 0.877631 0.426986 1.0000\n O O15 1.0 0.0025100000000000057 0.640114 0.044464 1.0000\n O O16 1.0 0.529986 0.365914 0.182668 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li9Co7O16S\n_chemical_formula_sum \"Li9 Co7 O16 S1\"\n_cell_length_a 2.98362\n_cell_length_b 9.74424399\n_cell_length_c 10.11371034\n_cell_angle_alpha 77.44947545\n_cell_angle_beta 89.18801387\n_cell_angle_gamma 88.67283281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.002862000000000002 0.499772 0.755789 1.0000\n Li Li2 1.0 0.502173 0.248957 0.372832 1.0000\n Li Li3 1.0 0.0 0.0 0.0 1.0000\n Li Li4 1.0 0.4978270000000001 0.7510429999999999 0.627168 1.0000\n Li Li5 1.0 0.498895 0.248496 0.878559 1.0000\n Li Li6 1.0 0.0 0.0 0.4999999999999999 1.0000\n Li Li7 1.0 0.501105 0.7515039999999997 0.12144099999999998 1.0000\n Li Li8 1.0 0.9971380000000002 0.500228 0.24421099999999998 1.0000\n Li Li9 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Co Co1 1.0 0.0017110000000000083 0.7395929999999998 0.879265 1.0000\n Co Co2 1.0 0.9982890000000002 0.260407 0.120735 1.0000\n Co Co3 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Co Co4 1.0 0.50303 0.997247 0.75063 1.0000\n Co Co5 1.0 0.0024990000000000142 0.7507509999999997 0.369638 1.0000\n Co Co6 1.0 0.997501 0.249249 0.630362 1.0000\n Co Co7 1.0 0.49697 0.0027530000000000037 0.24936999999999998 1.0000\n O O1 1.0 0.470014 0.634086 0.817332 1.0000\n O O2 1.0 0.98796 0.377057 0.449915 1.0000\n O O3 1.0 0.45889900000000006 0.125754 0.074061 1.0000\n O O4 1.0 0.008729000000000018 0.8696339999999999 0.703906 1.0000\n O O5 1.0 0.9974900000000002 0.35988600000000004 0.955536 1.0000\n O O6 1.0 0.503234 0.12236900000000002 0.573014 1.0000\n O O7 1.0 0.001289000000000012 0.8780929999999999 0.195812 1.0000\n O O8 1.0 0.512464 0.629645 0.316157 1.0000\n O O9 1.0 0.4875360000000001 0.370355 0.683843 1.0000\n O O10 1.0 0.991271 0.130366 0.296094 1.0000\n O O11 1.0 0.541101 0.8742459999999999 0.925939 1.0000\n O O12 1.0 0.012040000000000007 0.622943 0.550085 1.0000\n O O13 1.0 0.998711 0.121907 0.804188 1.0000\n O O14 1.0 0.496766 0.877631 0.426986 1.0000\n O O15 1.0 0.0025100000000000057 0.640114 0.044464 1.0000\n O O16 1.0 0.529986 0.365914 0.182668 1.0000\n S S1 1.0 0.056719772000000036 0.445596929 0.7005893289999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "66e0ac1e-5819-437d-8b13-ae82a2011ce9", "mp_id": "mp-1043960", "action_prompt": "Insert a Sc atom in the line between atoms at indices 15 and 2, and the inserted atom must be 2.81 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4Ti4P8O28\n_chemical_formula_sum \"Mg4 Ti4 P8 O28\"\n_cell_length_a 8.631157\n_cell_length_b 7.049351\n_cell_length_c 9.23377178\n_cell_angle_alpha 66.35873965999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.939842 0.6963959999999999 0.182109 1.0000\n Mg Mg2 1.0 0.439842 0.30360399999999993 0.31789100000000015 1.0000\n Mg Mg3 1.0 0.560158 0.6963959999999999 0.682109 1.0000\n Mg Mg4 1.0 0.060157999999999996 0.30360399999999993 0.817891 1.0000\n Ti Ti1 1.0 0.069455 0.222883 0.401474 1.0000\n Ti Ti2 1.0 0.930545 0.777117 0.598526 1.0000\n Ti Ti3 1.0 0.569455 0.777117 0.098526 1.0000\n Ti Ti4 1.0 0.430545 0.222883 0.901474 1.0000\n P P1 1.0 0.738816 0.063269 0.751764 1.0000\n P P2 1.0 0.221352 0.526871 0.03581100000000002 1.0000\n P P3 1.0 0.761184 0.06326899999999999 0.251764 1.0000\n P P4 1.0 0.278648 0.5268709999999999 0.5358110000000003 1.0000\n P P5 1.0 0.238816 0.9367309999999998 0.7482360000000002 1.0000\n P P6 1.0 0.721352 0.4731289999999999 0.464189 1.0000\n P P7 1.0 0.7786479999999998 0.473129 0.964189 1.0000\n P P8 1.0 0.261184 0.936731 0.248236 1.0000\n O O1 1.0 0.17457 0.7481429999999999 0.904394 1.0000\n O O2 1.0 0.6071289999999999 0.11773300000000002 0.301977 1.0000\n O O3 1.0 0.892871 0.11773299999999995 0.801977 1.0000\n O O4 1.0 0.381632 0.5425640000000003 0.104047 1.0000\n O O5 1.0 0.82543 0.251857 0.095606 1.0000\n O O6 1.0 0.109351 0.971815 0.6256390000000001 1.0000\n O O7 1.0 0.6183679999999999 0.457436 0.895953 1.0000\n O O8 1.0 0.090519 0.484684 0.158558 1.0000\n O O9 1.0 0.276822 0.3730649999999998 0.4550540000000002 1.0000\n O O10 1.0 0.890649 0.028184999999999967 0.37436100000000005 1.0000\n O O11 1.0 0.390649 0.971815 0.125639 1.0000\n O O12 1.0 0.759003 0.880822 0.19971 1.0000\n O O13 1.0 0.259003 0.11917799999999994 0.30029000000000017 1.0000\n O O14 1.0 0.32543 0.7481429999999999 0.404394 1.0000\n O O15 1.0 0.609351 0.028184999999999998 0.874361 1.0000\n O O16 1.0 0.107129 0.882267 0.198023 1.0000\n O O17 1.0 0.24099699999999996 0.11917799999999996 0.80029 1.0000\n O O18 1.0 0.909481 0.5153159999999997 0.8414420000000004 1.0000\n O O19 1.0 0.223178 0.3730649999999999 0.955054 1.0000\n O O20 1.0 0.776822 0.626935 0.044946 1.0000\n O O21 1.0 0.881632 0.45743600000000006 0.395953 1.0000\n O O22 1.0 0.409481 0.48468400000000006 0.658558 1.0000\n O O23 1.0 0.5905189999999999 0.515316 0.341442 1.0000\n O O24 1.0 0.392871 0.8822669999999999 0.698023 1.0000\n O O25 1.0 0.7409969999999999 0.880822 0.69971 1.0000\n O O26 1.0 0.11836800000000001 0.5425640000000003 0.604047 1.0000\n O O27 1.0 0.723178 0.626935 0.544946 1.0000\n O O28 1.0 0.67457 0.251857 0.595606 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4Ti4P8O28Sc\n_chemical_formula_sum \"Mg4 Ti4 P8 O28 Sc1\"\n_cell_length_a 8.631157\n_cell_length_b 7.049351\n_cell_length_c 9.23377178\n_cell_angle_alpha 66.35873965999998\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.939842 0.6963959999999999 0.182109 1.0000\n Mg Mg2 1.0 0.439842 0.30360399999999993 0.31789100000000015 1.0000\n Mg Mg3 1.0 0.560158 0.6963959999999999 0.682109 1.0000\n Mg Mg4 1.0 0.060157999999999996 0.30360399999999993 0.817891 1.0000\n Ti Ti1 1.0 0.069455 0.222883 0.401474 1.0000\n Ti Ti2 1.0 0.930545 0.777117 0.598526 1.0000\n Ti Ti3 1.0 0.569455 0.777117 0.098526 1.0000\n Ti Ti4 1.0 0.430545 0.222883 0.901474 1.0000\n P P1 1.0 0.738816 0.063269 0.751764 1.0000\n P P2 1.0 0.221352 0.526871 0.03581100000000002 1.0000\n P P3 1.0 0.761184 0.06326899999999999 0.251764 1.0000\n P P4 1.0 0.278648 0.5268709999999999 0.5358110000000003 1.0000\n P P5 1.0 0.238816 0.9367309999999998 0.7482360000000002 1.0000\n P P6 1.0 0.721352 0.4731289999999999 0.464189 1.0000\n P P7 1.0 0.7786479999999998 0.473129 0.964189 1.0000\n P P8 1.0 0.261184 0.936731 0.248236 1.0000\n O O1 1.0 0.17457 0.7481429999999999 0.904394 1.0000\n O O2 1.0 0.6071289999999999 0.11773300000000002 0.301977 1.0000\n O O3 1.0 0.892871 0.11773299999999995 0.801977 1.0000\n O O4 1.0 0.381632 0.5425640000000003 0.104047 1.0000\n O O5 1.0 0.82543 0.251857 0.095606 1.0000\n O O6 1.0 0.109351 0.971815 0.6256390000000001 1.0000\n O O7 1.0 0.6183679999999999 0.457436 0.895953 1.0000\n O O8 1.0 0.090519 0.484684 0.158558 1.0000\n O O9 1.0 0.276822 0.3730649999999998 0.4550540000000002 1.0000\n O O10 1.0 0.890649 0.028184999999999967 0.37436100000000005 1.0000\n O O11 1.0 0.390649 0.971815 0.125639 1.0000\n O O12 1.0 0.759003 0.880822 0.19971 1.0000\n O O13 1.0 0.259003 0.11917799999999994 0.30029000000000017 1.0000\n O O14 1.0 0.32543 0.7481429999999999 0.404394 1.0000\n O O15 1.0 0.609351 0.028184999999999998 0.874361 1.0000\n O O16 1.0 0.107129 0.882267 0.198023 1.0000\n O O17 1.0 0.24099699999999996 0.11917799999999996 0.80029 1.0000\n O O18 1.0 0.909481 0.5153159999999997 0.8414420000000004 1.0000\n O O19 1.0 0.223178 0.3730649999999999 0.955054 1.0000\n O O20 1.0 0.776822 0.626935 0.044946 1.0000\n O O21 1.0 0.881632 0.45743600000000006 0.395953 1.0000\n O O22 1.0 0.409481 0.48468400000000006 0.658558 1.0000\n O O23 1.0 0.5905189999999999 0.515316 0.341442 1.0000\n O O24 1.0 0.392871 0.8822669999999999 0.698023 1.0000\n O O25 1.0 0.7409969999999999 0.880822 0.69971 1.0000\n O O26 1.0 0.11836800000000001 0.5425640000000003 0.604047 1.0000\n O O27 1.0 0.723178 0.626935 0.544946 1.0000\n O O28 1.0 0.67457 0.251857 0.595606 1.0000\n Sc Sc1 1.0 0.44834172400000005 0.7862812899999999 0.519840498 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "00853f9d-8e7f-4ed6-8340-86387d3c404a", "mp_id": "mp-2223123", "action_prompt": "Insert a Re atom in the line between atoms at indices 3 and 4, and the inserted atom must be 5.60 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTe2Mo3Se2S2\n_chemical_formula_sum \"Mg1 Te2 Mo3 Se2 S2\"\n_cell_length_a 3.342426\n_cell_length_b 3.34251085\n_cell_length_c 30.961906\n_cell_angle_alpha 89.99973867\n_cell_angle_beta 89.9999588\n_cell_angle_gamma 119.99879355000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.650433 0.222162 0.863649 1.0000\n Te Te1 1.0 0.6666509999999999 0.3333 0.517199 1.0000\n Te Te2 1.0 0.666643 0.333285 0.6394930000000003 1.0000\n Mo Mo1 1.0 0.333304 0.666607 0.11564000000000005 1.0000\n Mo Mo2 1.0 0.3333189999999999 0.666638 0.578397 1.0000\n Mo Mo3 1.0 0.6666799999999999 0.333362 0.34693 1.0000\n Se Se1 1.0 0.333352 0.666704 0.400694 1.0000\n Se Se2 1.0 0.333353 0.666706 0.293156 1.0000\n S S1 1.0 0.6666509999999999 0.333301 0.066721 1.0000\n S S2 1.0 0.6666509999999999 0.333301 0.16460400000000008 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTe2Mo3Se2S2Re\n_chemical_formula_sum \"Mg1 Te2 Mo3 Se2 S2 Re1\"\n_cell_length_a 3.342426\n_cell_length_b 3.34251085\n_cell_length_c 30.961906\n_cell_angle_alpha 89.99973867\n_cell_angle_beta 89.9999588\n_cell_angle_gamma 119.99879355000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.650433 0.222162 0.863649 1.0000\n Te Te1 1.0 0.6666509999999999 0.3333 0.517199 1.0000\n Te Te2 1.0 0.666643 0.333285 0.6394930000000003 1.0000\n Mo Mo1 1.0 0.333304 0.666607 0.11564000000000005 1.0000\n Mo Mo2 1.0 0.3333189999999999 0.666638 0.578397 1.0000\n Mo Mo3 1.0 0.6666799999999999 0.333362 0.34693 1.0000\n Se Se1 1.0 0.333352 0.666704 0.400694 1.0000\n Se Se2 1.0 0.333353 0.666706 0.293156 1.0000\n S S1 1.0 0.6666509999999999 0.333301 0.066721 1.0000\n S S2 1.0 0.6666509999999999 0.333301 0.16460400000000008 1.0000\n Re Re1 1.0 0.333309865 0.666619121 0.29657798700000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c38f47d1-b7c8-497b-b8cf-3cd835bbd068", "mp_id": "mp-1246526", "action_prompt": "Insert a Li atom in the line between atoms at indices 15 and 12, and the inserted atom must be 1.80 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr6Ru4N8\n_chemical_formula_sum \"Sr6 Ru4 N8\"\n_cell_length_a 7.27355484\n_cell_length_b 8.99379695\n_cell_length_c 5.64860678\n_cell_angle_alpha 89.99999669\n_cell_angle_beta 92.33764056\n_cell_angle_gamma 128.18868448999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24263000000000007 0.985915 0.042977999999999995 1.0000\n Sr Sr2 1.0 0.7573700000000003 0.743284 0.45702199999999993 1.0000\n Sr Sr3 1.0 0.7573700000000003 0.014084999999999993 0.9570219999999998 1.0000\n Sr Sr4 1.0 0.24263000000000007 0.256716 0.542978 1.0000\n Sr Sr5 1.0 0.0 0.597897 0.75 1.0000\n Sr Sr6 1.0 0.0 0.402103 0.24999999999999994 1.0000\n Ru Ru1 1.0 0.5872150000000004 0.163998 0.5895319999999998 1.0000\n Ru Ru2 1.0 0.4127849999999999 0.5767819999999999 0.9104679999999999 1.0000\n Ru Ru3 1.0 0.41278499999999985 0.8360019999999999 0.4104679999999999 1.0000\n Ru Ru4 1.0 0.5872150000000003 0.4232179999999998 0.089532 1.0000\n N N1 1.0 0.2401209999999998 0.9394319999999997 0.5289889999999999 1.0000\n N N2 1.0 0.759879 0.69931 0.971011 1.0000\n N N3 1.0 0.759879 0.06056799999999999 0.47101099999999996 1.0000\n N N4 1.0 0.24012099999999997 0.30069 0.028989 1.0000\n N N5 1.0 0.6642480000000002 0.27005799999999996 0.9146149999999997 1.0000\n N N6 1.0 0.33575200000000005 0.60581 0.585385 1.0000\n N N7 1.0 0.3357519999999999 0.7299419999999996 0.085385 1.0000\n N N8 1.0 0.6642480000000001 0.3941899999999998 0.414615 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr6Ru4N8Li\n_chemical_formula_sum \"Sr6 Ru4 N8 Li1\"\n_cell_length_a 7.27355484\n_cell_length_b 8.99379695\n_cell_length_c 5.64860678\n_cell_angle_alpha 89.99999669\n_cell_angle_beta 92.33764056\n_cell_angle_gamma 128.18868448999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.24263000000000007 0.985915 0.042977999999999995 1.0000\n Sr Sr2 1.0 0.7573700000000003 0.743284 0.45702199999999993 1.0000\n Sr Sr3 1.0 0.7573700000000003 0.014084999999999993 0.9570219999999998 1.0000\n Sr Sr4 1.0 0.24263000000000007 0.256716 0.542978 1.0000\n Sr Sr5 1.0 0.0 0.597897 0.75 1.0000\n Sr Sr6 1.0 0.0 0.402103 0.24999999999999994 1.0000\n Ru Ru1 1.0 0.5872150000000004 0.163998 0.5895319999999998 1.0000\n Ru Ru2 1.0 0.4127849999999999 0.5767819999999999 0.9104679999999999 1.0000\n Ru Ru3 1.0 0.41278499999999985 0.8360019999999999 0.4104679999999999 1.0000\n Ru Ru4 1.0 0.5872150000000003 0.4232179999999998 0.089532 1.0000\n N N1 1.0 0.2401209999999998 0.9394319999999997 0.5289889999999999 1.0000\n N N2 1.0 0.759879 0.69931 0.971011 1.0000\n N N3 1.0 0.759879 0.06056799999999999 0.47101099999999996 1.0000\n N N4 1.0 0.24012099999999997 0.30069 0.028989 1.0000\n N N5 1.0 0.6642480000000002 0.27005799999999996 0.9146149999999997 1.0000\n N N6 1.0 0.33575200000000005 0.60581 0.585385 1.0000\n N N7 1.0 0.3357519999999999 0.7299419999999996 0.085385 1.0000\n N N8 1.0 0.6642480000000001 0.3941899999999998 0.414615 1.0000\n Li Li1 1.0 0.4409354960000001 0.470589984 0.5570202479999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d4f50669-90e8-4bde-9df2-5aed22a7c77d", "mp_id": "mp-684709", "action_prompt": "Insert a Rg atom in the line between atoms at indices 29 and 33, and the inserted atom must be 2.22 angstrom from atom at 29 in the cif file.", "input": "data_image0\n_chemical_formula_structural K6B34\n_chemical_formula_sum \"K6 B34\"\n_cell_length_a 13.30794988\n_cell_length_b 13.30794988\n_cell_length_c 13.307949880000002\n_cell_angle_alpha 153.92748815\n_cell_angle_beta 153.92748815\n_cell_angle_gamma 37.20500753999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5 0.0 0.4999999999999999 1.0000\n K K2 1.0 0.33255 0.8325500000000001 0.4999999999999999 1.0000\n K K3 1.0 0.6674500000000004 0.16744999999999996 0.4999999999999999 1.0000\n K K4 1.0 0.83255 0.33255 0.4999999999999999 1.0000\n K K5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K6 1.0 0.16745000000000002 0.66745 0.4999999999999999 1.0000\n B B1 1.0 0.5980899999999999 0.902613 0.0 1.0000\n B B2 1.0 0.40191 0.097387 0.0 1.0000\n B B3 1.0 0.5632430000000002 0.264813 0.0 1.0000\n B B4 1.0 0.7351870000000004 0.436757 0.0 1.0000\n B B5 1.0 0.2959290000000001 0.295929 0.0 1.0000\n B B6 1.0 0.36504899999999996 0.365049 0.0 1.0000\n B B7 1.0 0.465303 0.465303 0.0 1.0000\n B B8 1.0 0.5346970000000003 0.534697 0.0 1.0000\n B B9 1.0 0.4019100000000003 0.40191 0.304523 1.0000\n B B10 1.0 0.5632430000000004 0.563243 0.298429 1.0000\n B B11 1.0 0.59809 0.59809 0.695477 1.0000\n B B12 1.0 0.6349510000000005 0.634951 0.0 1.0000\n B B13 1.0 0.7040710000000001 0.704071 0.0 1.0000\n B B14 1.0 0.7351869999999999 0.735187 0.298429 1.0000\n B B15 1.0 0.09738700000000018 0.40191 0.0 1.0000\n B B16 1.0 0.26481300000000013 0.563243 0.0 1.0000\n B B17 1.0 0.43675699999999995 0.735187 0.0 1.0000\n B B18 1.0 0.9026129999999999 0.59809 0.0 1.0000\n B B19 1.0 0.071581 0.768854 0.0 1.0000\n B B20 1.0 0.23114599999999996 0.928419 0.0 1.0000\n B B21 1.0 0.7920500000000005 0.79205 0.0 1.0000\n B B22 1.0 0.9658050000000001 0.965805 0.0 1.0000\n B B23 1.0 0.034195 0.034195 0.0 1.0000\n B B24 1.0 0.902613 0.902613 0.304523 1.0000\n B B25 1.0 0.07158100000000002 0.07158100000000005 0.302727 1.0000\n B B26 1.0 0.23114599999999996 0.23114600000000002 0.302727 1.0000\n B B27 1.0 0.09738700000000021 0.09738699999999997 0.695477 1.0000\n B B28 1.0 0.2648130000000001 0.264813 0.701571 1.0000\n B B29 1.0 0.43675700000000023 0.436757 0.701571 1.0000\n B B30 1.0 0.20795000000000002 0.20795 0.0 1.0000\n B B31 1.0 0.7688540000000004 0.071581 0.0 1.0000\n B B32 1.0 0.9284190000000003 0.231146 0.0 1.0000\n B B33 1.0 0.7688540000000004 0.768854 0.697273 1.0000\n B B34 1.0 0.9284190000000004 0.9284190000000001 0.697273 1.0000\n", "output": "data_image0\n_chemical_formula_structural K6B34Rg\n_chemical_formula_sum \"K6 B34 Rg1\"\n_cell_length_a 13.30794988\n_cell_length_b 13.30794988\n_cell_length_c 13.307949880000002\n_cell_angle_alpha 153.92748815\n_cell_angle_beta 153.92748815\n_cell_angle_gamma 37.20500753999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.5 0.0 0.4999999999999999 1.0000\n K K2 1.0 0.33255 0.8325500000000001 0.4999999999999999 1.0000\n K K3 1.0 0.6674500000000004 0.16744999999999996 0.4999999999999999 1.0000\n K K4 1.0 0.83255 0.33255 0.4999999999999999 1.0000\n K K5 1.0 0.0 0.4999999999999999 0.4999999999999999 1.0000\n K K6 1.0 0.16745000000000002 0.66745 0.4999999999999999 1.0000\n B B1 1.0 0.5980899999999999 0.902613 0.0 1.0000\n B B2 1.0 0.40191 0.097387 0.0 1.0000\n B B3 1.0 0.5632430000000002 0.264813 0.0 1.0000\n B B4 1.0 0.7351870000000004 0.436757 0.0 1.0000\n B B5 1.0 0.2959290000000001 0.295929 0.0 1.0000\n B B6 1.0 0.36504899999999996 0.365049 0.0 1.0000\n B B7 1.0 0.465303 0.465303 0.0 1.0000\n B B8 1.0 0.5346970000000003 0.534697 0.0 1.0000\n B B9 1.0 0.4019100000000003 0.40191 0.304523 1.0000\n B B10 1.0 0.5632430000000004 0.563243 0.298429 1.0000\n B B11 1.0 0.59809 0.59809 0.695477 1.0000\n B B12 1.0 0.6349510000000005 0.634951 0.0 1.0000\n B B13 1.0 0.7040710000000001 0.704071 0.0 1.0000\n B B14 1.0 0.7351869999999999 0.735187 0.298429 1.0000\n B B15 1.0 0.09738700000000018 0.40191 0.0 1.0000\n B B16 1.0 0.26481300000000013 0.563243 0.0 1.0000\n B B17 1.0 0.43675699999999995 0.735187 0.0 1.0000\n B B18 1.0 0.9026129999999999 0.59809 0.0 1.0000\n B B19 1.0 0.071581 0.768854 0.0 1.0000\n B B20 1.0 0.23114599999999996 0.928419 0.0 1.0000\n B B21 1.0 0.7920500000000005 0.79205 0.0 1.0000\n B B22 1.0 0.9658050000000001 0.965805 0.0 1.0000\n B B23 1.0 0.034195 0.034195 0.0 1.0000\n B B24 1.0 0.902613 0.902613 0.304523 1.0000\n B B25 1.0 0.07158100000000002 0.07158100000000005 0.302727 1.0000\n B B26 1.0 0.23114599999999996 0.23114600000000002 0.302727 1.0000\n B B27 1.0 0.09738700000000021 0.09738699999999997 0.695477 1.0000\n B B28 1.0 0.2648130000000001 0.264813 0.701571 1.0000\n B B29 1.0 0.43675700000000023 0.436757 0.701571 1.0000\n B B30 1.0 0.20795000000000002 0.20795 0.0 1.0000\n B B31 1.0 0.7688540000000004 0.071581 0.0 1.0000\n B B32 1.0 0.9284190000000003 0.231146 0.0 1.0000\n B B33 1.0 0.7688540000000004 0.768854 0.697273 1.0000\n B B34 1.0 0.9284190000000004 0.9284190000000001 0.697273 1.0000\n Rg Rg1 1.0 0.835644 0.8356439999999999 0.34621303999999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4a995f4e-9133-4e0d-ae8f-a9fd668a82d4", "mp_id": "mp-1026735", "action_prompt": "Insert a Ds atom in the line between atoms at indices 15 and 5, and the inserted atom must be 2.25 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural CeMg14Sb\n_chemical_formula_sum \"Ce1 Mg14 Sb1\"\n_cell_length_a 6.42162915\n_cell_length_b 6.42162863\n_cell_length_c 10.55270559\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17920419000000004 0.8396015899999999 0.125 1.0000\n Mg Mg2 1.0 0.1599918699999999 0.82999544 0.625 1.0000\n Mg Mg3 1.0 0.66039841 0.32079581 0.125 1.0000\n Mg Mg4 1.0 0.67000456 0.34000813 0.625 1.0000\n Mg Mg5 1.0 0.66039841 0.8396015899999999 0.125 1.0000\n Mg Mg6 1.0 0.67000456 0.82999544 0.625 1.0000\n Mg Mg7 1.0 0.33295502 0.16704498 0.37888988 1.0000\n Mg Mg8 1.0 0.33295502 0.16704498 0.87111012 1.0000\n Mg Mg9 1.0 0.33295502 0.66591105 0.37888988 1.0000\n Mg Mg10 1.0 0.33295502 0.66591105 0.87111012 1.0000\n Mg Mg11 1.0 0.83408895 0.16704498 0.37888988 1.0000\n Mg Mg12 1.0 0.83408895 0.16704498 0.87111012 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36146935 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88853065 1.0000\n Sb Sb1 1.0 0.166667 0.333333 0.625 1.0000\n", "output": "data_image0\n_chemical_formula_structural CeMg14SbDs\n_chemical_formula_sum \"Ce1 Mg14 Sb1 Ds1\"\n_cell_length_a 6.42162915\n_cell_length_b 6.42162863\n_cell_length_c 10.55270559\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000275000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0 0.166667 0.333333 0.125 1.0000\n Mg Mg1 1.0 0.17920419000000004 0.8396015899999999 0.125 1.0000\n Mg Mg2 1.0 0.1599918699999999 0.82999544 0.625 1.0000\n Mg Mg3 1.0 0.66039841 0.32079581 0.125 1.0000\n Mg Mg4 1.0 0.67000456 0.34000813 0.625 1.0000\n Mg Mg5 1.0 0.66039841 0.8396015899999999 0.125 1.0000\n Mg Mg6 1.0 0.67000456 0.82999544 0.625 1.0000\n Mg Mg7 1.0 0.33295502 0.16704498 0.37888988 1.0000\n Mg Mg8 1.0 0.33295502 0.16704498 0.87111012 1.0000\n Mg Mg9 1.0 0.33295502 0.66591105 0.37888988 1.0000\n Mg Mg10 1.0 0.33295502 0.66591105 0.87111012 1.0000\n Mg Mg11 1.0 0.83408895 0.16704498 0.37888988 1.0000\n Mg Mg12 1.0 0.83408895 0.16704498 0.87111012 1.0000\n Mg Mg13 1.0 0.833333 0.666667 0.36146935 1.0000\n Mg Mg14 1.0 0.833333 0.666667 0.88853065 1.0000\n Sb Sb1 1.0 0.166667 0.333333 0.625 1.0000\n Ds Ds1 1.0 0.34687896464999995 0.5181210353499999 0.44250000000000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4af397bb-d9d4-48a6-bdba-56a749c5a130", "mp_id": "mp-18112", "action_prompt": "Insert a Ir atom in the line between atoms at indices 27 and 23, and the inserted atom must be 1.82 angstrom from atom at 27 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr8Ge8Se20\n_chemical_formula_sum \"Sr8 Ge8 Se20\"\n_cell_length_a 12.39348995\n_cell_length_b 8.52535437\n_cell_length_c 12.20324559\n_cell_angle_alpha 49.38111077999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.19771961 0.5372412999999999 0.52273893 1.0000\n Sr Sr2 1.0 0.69771961 0.46275870000000013 0.9772610699999998 1.0000\n Sr Sr3 1.0 0.8022803900000001 0.4627587 0.47726106999999995 1.0000\n Sr Sr4 1.0 0.30228039 0.5372413 0.02273893 1.0000\n Sr Sr5 1.0 0.3378893 0.01267890000000001 0.53280998 1.0000\n Sr Sr6 1.0 0.8378893 0.9873210999999998 0.96719002 1.0000\n Sr Sr7 1.0 0.6621107 0.9873210999999998 0.46719001999999993 1.0000\n Sr Sr8 1.0 0.1621107 0.012678899999999998 0.03280998 1.0000\n Ge Ge1 1.0 0.98122744 0.5138601799999999 0.18873025 1.0000\n Ge Ge2 1.0 0.01877256 0.4861398199999999 0.81126975 1.0000\n Ge Ge3 1.0 0.51877256 0.51386018 0.6887302499999999 1.0000\n Ge Ge4 1.0 0.4812274400000001 0.48613981999999994 0.31126975 1.0000\n Ge Ge5 1.0 0.4494431 0.15890668999999988 0.83761581 1.0000\n Ge Ge6 1.0 0.9494431 0.8410933099999999 0.66238419 1.0000\n Ge Ge7 1.0 0.5505569 0.84109331 0.16238419 1.0000\n Ge Ge8 1.0 0.0505569 0.15890669000000002 0.33761581 1.0000\n Se Se1 1.0 0.41070963 0.0959671 0.06005124 1.0000\n Se Se2 1.0 0.91070963 0.9040329000000001 0.43994875999999994 1.0000\n Se Se3 1.0 0.58929037 0.9040329000000001 0.9399487599999999 1.0000\n Se Se4 1.0 0.08929037 0.0959671000000001 0.5600512399999998 1.0000\n Se Se5 1.0 0.20373712 0.06409655000000007 0.2805998799999999 1.0000\n Se Se6 1.0 0.29626288 0.06409655000000007 0.7805998799999999 1.0000\n Se Se7 1.0 0.70373712 0.9359034500000001 0.21940011999999998 1.0000\n Se Se8 1.0 0.7962628800000001 0.93590345 0.71940012 1.0000\n Se Se9 1.0 0.44155734 0.7454157199999999 0.46053087 1.0000\n Se Se10 1.0 0.94155734 0.25458428 0.03946913 1.0000\n Se Se11 1.0 0.55844266 0.25458427999999994 0.53946913 1.0000\n Se Se12 1.0 0.05844266 0.74541572 0.96053087 1.0000\n Se Se13 1.0 0.50879919 0.32568170999999996 0.2124247599999999 1.0000\n Se Se14 1.0 0.00879919 0.67431829 0.28757524 1.0000\n Se Se15 1.0 0.4912008100000001 0.6743182899999999 0.78757524 1.0000\n Se Se16 1.0 0.99120081 0.32568170999999996 0.71242476 1.0000\n Se Se17 1.0 0.21032593 0.51870854 0.79534088 1.0000\n Se Se18 1.0 0.71032593 0.48129146 0.70465912 1.0000\n Se Se19 1.0 0.7896740700000001 0.4812914599999999 0.20465912 1.0000\n Se Se20 1.0 0.28967407 0.51870854 0.29534088 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr8Ge8Se20Ir\n_chemical_formula_sum \"Sr8 Ge8 Se20 Ir1\"\n_cell_length_a 12.39348995\n_cell_length_b 8.52535437\n_cell_length_c 12.20324559\n_cell_angle_alpha 49.38111077999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.19771961 0.5372412999999999 0.52273893 1.0000\n Sr Sr2 1.0 0.69771961 0.46275870000000013 0.9772610699999998 1.0000\n Sr Sr3 1.0 0.8022803900000001 0.4627587 0.47726106999999995 1.0000\n Sr Sr4 1.0 0.30228039 0.5372413 0.02273893 1.0000\n Sr Sr5 1.0 0.3378893 0.01267890000000001 0.53280998 1.0000\n Sr Sr6 1.0 0.8378893 0.9873210999999998 0.96719002 1.0000\n Sr Sr7 1.0 0.6621107 0.9873210999999998 0.46719001999999993 1.0000\n Sr Sr8 1.0 0.1621107 0.012678899999999998 0.03280998 1.0000\n Ge Ge1 1.0 0.98122744 0.5138601799999999 0.18873025 1.0000\n Ge Ge2 1.0 0.01877256 0.4861398199999999 0.81126975 1.0000\n Ge Ge3 1.0 0.51877256 0.51386018 0.6887302499999999 1.0000\n Ge Ge4 1.0 0.4812274400000001 0.48613981999999994 0.31126975 1.0000\n Ge Ge5 1.0 0.4494431 0.15890668999999988 0.83761581 1.0000\n Ge Ge6 1.0 0.9494431 0.8410933099999999 0.66238419 1.0000\n Ge Ge7 1.0 0.5505569 0.84109331 0.16238419 1.0000\n Ge Ge8 1.0 0.0505569 0.15890669000000002 0.33761581 1.0000\n Se Se1 1.0 0.41070963 0.0959671 0.06005124 1.0000\n Se Se2 1.0 0.91070963 0.9040329000000001 0.43994875999999994 1.0000\n Se Se3 1.0 0.58929037 0.9040329000000001 0.9399487599999999 1.0000\n Se Se4 1.0 0.08929037 0.0959671000000001 0.5600512399999998 1.0000\n Se Se5 1.0 0.20373712 0.06409655000000007 0.2805998799999999 1.0000\n Se Se6 1.0 0.29626288 0.06409655000000007 0.7805998799999999 1.0000\n Se Se7 1.0 0.70373712 0.9359034500000001 0.21940011999999998 1.0000\n Se Se8 1.0 0.7962628800000001 0.93590345 0.71940012 1.0000\n Se Se9 1.0 0.44155734 0.7454157199999999 0.46053087 1.0000\n Se Se10 1.0 0.94155734 0.25458428 0.03946913 1.0000\n Se Se11 1.0 0.55844266 0.25458427999999994 0.53946913 1.0000\n Se Se12 1.0 0.05844266 0.74541572 0.96053087 1.0000\n Se Se13 1.0 0.50879919 0.32568170999999996 0.2124247599999999 1.0000\n Se Se14 1.0 0.00879919 0.67431829 0.28757524 1.0000\n Se Se15 1.0 0.4912008100000001 0.6743182899999999 0.78757524 1.0000\n Se Se16 1.0 0.99120081 0.32568170999999996 0.71242476 1.0000\n Se Se17 1.0 0.21032593 0.51870854 0.79534088 1.0000\n Se Se18 1.0 0.71032593 0.48129146 0.70465912 1.0000\n Se Se19 1.0 0.7896740700000001 0.4812914599999999 0.20465912 1.0000\n Se Se20 1.0 0.28967407 0.51870854 0.29534088 1.0000\n Ir Ir1 1.0 0.20084196246 0.7821798518899998 0.9139926352500001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9900f938-b88d-49c2-b941-28567fcc3322", "mp_id": "mp-1110899", "action_prompt": "Insert a F atom in the line between atoms at indices 8 and 0, and the inserted atom must be 0.65 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K2LiSbBr6\n_chemical_formula_sum \"K2 Li1 Sb1 Br6\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n", "output": "data_image0\n_chemical_formula_structural K2LiSbBr6F\n_chemical_formula_sum \"K2 Li1 Sb1 Br6 F1\"\n_cell_length_a 7.82342236\n_cell_length_b 7.82342236\n_cell_length_c 7.823422360000001\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.75 0.75 0.75 1.0000\n K K2 1.0 0.24999999999999983 0.25000000000000006 0.25 1.0000\n Li Li1 1.0 0.49999999999999967 0.5000000000000001 0.49999999999999994 1.0000\n Sb Sb1 1.0 0.0 0.0 0.0 1.0000\n Br Br1 1.0 0.7464909999999998 0.25350900000000015 0.253509 1.0000\n Br Br2 1.0 0.2535089999999997 0.253509 0.746491 1.0000\n Br Br3 1.0 0.2535089999999998 0.746491 0.746491 1.0000\n Br Br4 1.0 0.2535089999999999 0.7464910000000002 0.253509 1.0000\n Br Br5 1.0 0.7464910000000001 0.253509 0.746491 1.0000\n Br Br6 1.0 0.746491 0.7464910000000002 0.253509 1.0000\n F F1 1.0 0.7470734940000001 0.33592650599999996 0.747073494 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "24d363fb-b096-4fda-a84c-0dc169ca57db", "mp_id": "mp-559286", "action_prompt": "Insert a S atom in the line between atoms at indices 26 and 6, and the inserted atom must be 4.07 angstrom from atom at 26 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na8Al6Ge6Cl2O24\n_chemical_formula_sum \"Na8 Al6 Ge6 Cl2 O24\"\n_cell_length_a 9.141085\n_cell_length_b 9.141085\n_cell_length_c 9.141085\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.172836 0.8271639999999999 0.8271639999999999 1.0000\n Na Na2 1.0 0.327164 0.672836 0.327164 1.0000\n Na Na3 1.0 0.672836 0.327164 0.327164 1.0000\n Na Na4 1.0 0.8271639999999999 0.172836 0.8271639999999999 1.0000\n Na Na5 1.0 0.327164 0.327164 0.672836 1.0000\n Na Na6 1.0 0.672836 0.672836 0.672836 1.0000\n Na Na7 1.0 0.172836 0.172836 0.172836 1.0000\n Na Na8 1.0 0.8271639999999999 0.8271639999999999 0.172836 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Al Al3 1.0 0.4999999999999999 0.75 0.0 1.0000\n Al Al4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Al Al5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Al Al6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ge Ge3 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ge Ge4 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ge Ge5 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.0 0.75 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.6431989999999999 0.9261739999999999 0.643565 1.0000\n O O2 1.0 0.573826 0.143199 0.8564349999999998 1.0000\n O O3 1.0 0.143199 0.8564349999999998 0.573826 1.0000\n O O4 1.0 0.573826 0.856801 0.143565 1.0000\n O O5 1.0 0.643565 0.356801 0.073826 1.0000\n O O6 1.0 0.6431989999999999 0.073826 0.356435 1.0000\n O O7 1.0 0.856801 0.8564349999999998 0.426174 1.0000\n O O8 1.0 0.426174 0.856801 0.8564349999999998 1.0000\n O O9 1.0 0.643565 0.6431989999999999 0.9261739999999999 1.0000\n O O10 1.0 0.356801 0.9261739999999999 0.356435 1.0000\n O O11 1.0 0.356435 0.6431989999999999 0.073826 1.0000\n O O12 1.0 0.8564349999999998 0.573826 0.143199 1.0000\n O O13 1.0 0.9261739999999999 0.356435 0.356801 1.0000\n O O14 1.0 0.426174 0.143199 0.143565 1.0000\n O O15 1.0 0.856801 0.143565 0.573826 1.0000\n O O16 1.0 0.143565 0.426174 0.143199 1.0000\n O O17 1.0 0.356801 0.073826 0.643565 1.0000\n O O18 1.0 0.073826 0.356435 0.6431989999999999 1.0000\n O O19 1.0 0.9261739999999999 0.643565 0.6431989999999999 1.0000\n O O20 1.0 0.143565 0.573826 0.856801 1.0000\n O O21 1.0 0.143199 0.143565 0.426174 1.0000\n O O22 1.0 0.8564349999999998 0.426174 0.856801 1.0000\n O O23 1.0 0.073826 0.643565 0.356801 1.0000\n O O24 1.0 0.356435 0.356801 0.9261739999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na8Al6Ge6Cl2O24S\n_chemical_formula_sum \"Na8 Al6 Ge6 Cl2 O24 S1\"\n_cell_length_a 9.141085\n_cell_length_b 9.141085\n_cell_length_c 9.141085\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.172836 0.8271639999999999 0.8271639999999999 1.0000\n Na Na2 1.0 0.327164 0.672836 0.327164 1.0000\n Na Na3 1.0 0.672836 0.327164 0.327164 1.0000\n Na Na4 1.0 0.8271639999999999 0.172836 0.8271639999999999 1.0000\n Na Na5 1.0 0.327164 0.327164 0.672836 1.0000\n Na Na6 1.0 0.672836 0.672836 0.672836 1.0000\n Na Na7 1.0 0.172836 0.172836 0.172836 1.0000\n Na Na8 1.0 0.8271639999999999 0.8271639999999999 0.172836 1.0000\n Al Al1 1.0 0.0 0.4999999999999999 0.75 1.0000\n Al Al2 1.0 0.0 0.4999999999999999 0.25 1.0000\n Al Al3 1.0 0.4999999999999999 0.75 0.0 1.0000\n Al Al4 1.0 0.75 0.0 0.4999999999999999 1.0000\n Al Al5 1.0 0.4999999999999999 0.25 0.0 1.0000\n Al Al6 1.0 0.25 0.0 0.4999999999999999 1.0000\n Ge Ge1 1.0 0.4999999999999999 0.0 0.75 1.0000\n Ge Ge2 1.0 0.4999999999999999 0.0 0.25 1.0000\n Ge Ge3 1.0 0.75 0.4999999999999999 0.0 1.0000\n Ge Ge4 1.0 0.25 0.4999999999999999 0.0 1.0000\n Ge Ge5 1.0 0.0 0.25 0.4999999999999999 1.0000\n Ge Ge6 1.0 0.0 0.75 0.4999999999999999 1.0000\n Cl Cl1 1.0 0.0 0.0 0.0 1.0000\n Cl Cl2 1.0 0.4999999999999999 0.4999999999999999 0.4999999999999999 1.0000\n O O1 1.0 0.6431989999999999 0.9261739999999999 0.643565 1.0000\n O O2 1.0 0.573826 0.143199 0.8564349999999998 1.0000\n O O3 1.0 0.143199 0.8564349999999998 0.573826 1.0000\n O O4 1.0 0.573826 0.856801 0.143565 1.0000\n O O5 1.0 0.643565 0.356801 0.073826 1.0000\n O O6 1.0 0.6431989999999999 0.073826 0.356435 1.0000\n O O7 1.0 0.856801 0.8564349999999998 0.426174 1.0000\n O O8 1.0 0.426174 0.856801 0.8564349999999998 1.0000\n O O9 1.0 0.643565 0.6431989999999999 0.9261739999999999 1.0000\n O O10 1.0 0.356801 0.9261739999999999 0.356435 1.0000\n O O11 1.0 0.356435 0.6431989999999999 0.073826 1.0000\n O O12 1.0 0.8564349999999998 0.573826 0.143199 1.0000\n O O13 1.0 0.9261739999999999 0.356435 0.356801 1.0000\n O O14 1.0 0.426174 0.143199 0.143565 1.0000\n O O15 1.0 0.856801 0.143565 0.573826 1.0000\n O O16 1.0 0.143565 0.426174 0.143199 1.0000\n O O17 1.0 0.356801 0.073826 0.643565 1.0000\n O O18 1.0 0.073826 0.356435 0.6431989999999999 1.0000\n O O19 1.0 0.9261739999999999 0.643565 0.6431989999999999 1.0000\n O O20 1.0 0.143565 0.573826 0.856801 1.0000\n O O21 1.0 0.143199 0.143565 0.426174 1.0000\n O O22 1.0 0.8564349999999998 0.426174 0.856801 1.0000\n O O23 1.0 0.073826 0.643565 0.356801 1.0000\n O O24 1.0 0.356435 0.356801 0.9261739999999999 1.0000\n S S1 1.0 0.23638441500000007 0.19767127499999998 0.15946965 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ce5c2291-acd4-4683-a1bd-985c0d9932c7", "mp_id": "mp-13456", "action_prompt": "Insert a Lr atom in the line between atoms at indices 6 and 9, and the inserted atom must be 13.68 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zn5S5\n_chemical_formula_sum \"Zn5 S5\"\n_cell_length_a 15.72505019\n_cell_length_b 15.725050190000001\n_cell_length_c 15.72504922\n_cell_angle_alpha 13.908401220000002\n_cell_angle_beta 13.908401220000002\n_cell_angle_gamma 13.908401639999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.7333117300000006 0.7333117299999995 0.73331173 1.0000\n Zn Zn2 1.0 0.13330576000000002 0.13330576 0.13330576 1.0000\n Zn Zn3 1.0 0.5333240400000001 0.5333240399999999 0.5333240400000001 1.0000\n Zn Zn4 1.0 0.2666792900000002 0.26667929 0.26667929 1.0000\n Zn Zn5 1.0 0.9999422100000007 0.9999422099999995 0.99994221 1.0000\n S S1 1.0 0.6832918600000003 0.68329186 0.68329186 1.0000\n S S2 1.0 0.08340022000000011 0.08340021999999996 0.08340022 1.0000\n S S3 1.0 0.48330707000000006 0.4833070699999998 0.48330707000000017 1.0000\n S S4 1.0 0.21674725 0.21674724999999997 0.21674725 1.0000\n S S5 1.0 0.950016560000001 0.9500165599999996 0.9500165600000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zn5S5Lr\n_chemical_formula_sum \"Zn5 S5 Lr1\"\n_cell_length_a 15.72505019\n_cell_length_b 15.725050190000001\n_cell_length_c 15.72504922\n_cell_angle_alpha 13.908401220000002\n_cell_angle_beta 13.908401220000002\n_cell_angle_gamma 13.908401639999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0 0.7333117300000006 0.7333117299999995 0.73331173 1.0000\n Zn Zn2 1.0 0.13330576000000002 0.13330576 0.13330576 1.0000\n Zn Zn3 1.0 0.5333240400000001 0.5333240399999999 0.5333240400000001 1.0000\n Zn Zn4 1.0 0.2666792900000002 0.26667929 0.26667929 1.0000\n Zn Zn5 1.0 0.9999422100000007 0.9999422099999995 0.99994221 1.0000\n S S1 1.0 0.6832918600000003 0.68329186 0.68329186 1.0000\n S S2 1.0 0.08340022000000011 0.08340021999999996 0.08340022 1.0000\n S S3 1.0 0.48330707000000006 0.4833070699999998 0.48330707000000017 1.0000\n S S4 1.0 0.21674725 0.21674724999999997 0.21674725 1.0000\n S S5 1.0 0.950016560000001 0.9500165599999996 0.9500165600000002 1.0000\n Lr Lr1 1.0 0.3763165429200004 0.37631654291999983 0.3763165429200001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e8dbc74f-0a8f-4c31-b20a-c8693eb7b435", "mp_id": "mp-778743", "action_prompt": "Insert a Lv atom in the line between atoms at indices 7 and 2, and the inserted atom must be 1.66 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li10Cu2P4O16\n_chemical_formula_sum \"Li10 Cu2 P4 O16\"\n_cell_length_a 6.154576\n_cell_length_b 5.383631\n_cell_length_c 9.98142734\n_cell_angle_alpha 89.89632549\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.15273900000000004 0.742641 1.0000\n Li Li2 1.0 0.0 0.15326900000000002 0.24723400000000006 1.0000\n Li Li3 1.0 0.754713 0.326053 0.49518800000000013 1.0000\n Li Li4 1.0 0.748407 0.675643 0.24790200000000004 1.0000\n Li Li5 1.0 0.7457 0.671585 0.7427950000000001 1.0000\n Li Li6 1.0 0.4999999999999999 0.848844 0.997463 1.0000\n Li Li7 1.0 0.4999999999999999 0.842346 0.495711 1.0000\n Li Li8 1.0 0.2543 0.671585 0.7427950000000001 1.0000\n Li Li9 1.0 0.251593 0.675643 0.24790200000000004 1.0000\n Li Li10 1.0 0.24528699999999998 0.326053 0.49518800000000013 1.0000\n Cu Cu1 1.0 0.7540759999999997 0.34057300000000007 0.005195000000000001 1.0000\n Cu Cu2 1.0 0.245924 0.34057300000000007 0.005195000000000001 1.0000\n P P1 1.0 0.0 0.825493 0.996693 1.0000\n P P2 1.0 0.0 0.823749 0.49914800000000004 1.0000\n P P3 1.0 0.4999999999999999 0.171948 0.25768 1.0000\n P P4 1.0 0.4999999999999999 0.169611 0.741804 1.0000\n O O1 1.0 0.0 0.817234 0.655121 1.0000\n O O2 1.0 0.0 0.09867400000000001 0.44911600000000007 1.0000\n O O3 1.0 0.0 0.825192 0.152339 1.0000\n O O4 1.0 0.0 0.09485700000000001 0.938773 1.0000\n O O5 1.0 0.79294 0.687114 0.44630600000000004 1.0000\n O O6 1.0 0.7898099999999998 0.6974730000000001 0.9418990000000002 1.0000\n O O7 1.0 0.708817 0.31416 0.21090500000000004 1.0000\n O O8 1.0 0.7071089999999998 0.310056 0.692263 1.0000\n O O9 1.0 0.4999999999999999 0.16086700000000004 0.8982690000000001 1.0000\n O O10 1.0 0.4999999999999999 0.8961200000000001 0.690325 1.0000\n O O11 1.0 0.4999999999999999 0.17168 0.41317900000000013 1.0000\n O O12 1.0 0.4999999999999999 0.9020610000000001 0.20218700000000003 1.0000\n O O13 1.0 0.292891 0.310056 0.692263 1.0000\n O O14 1.0 0.291183 0.31416 0.21090500000000004 1.0000\n O O15 1.0 0.20705999999999994 0.687114 0.44630600000000004 1.0000\n O O16 1.0 0.21018999999999996 0.6974730000000001 0.9418990000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li10Cu2P4O16Lv\n_chemical_formula_sum \"Li10 Cu2 P4 O16 Lv1\"\n_cell_length_a 6.154576\n_cell_length_b 5.383631\n_cell_length_c 9.98142734\n_cell_angle_alpha 89.89632549\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.0 0.15273900000000004 0.742641 1.0000\n Li Li2 1.0 0.0 0.15326900000000002 0.24723400000000006 1.0000\n Li Li3 1.0 0.754713 0.326053 0.49518800000000013 1.0000\n Li Li4 1.0 0.748407 0.675643 0.24790200000000004 1.0000\n Li Li5 1.0 0.7457 0.671585 0.7427950000000001 1.0000\n Li Li6 1.0 0.4999999999999999 0.848844 0.997463 1.0000\n Li Li7 1.0 0.4999999999999999 0.842346 0.495711 1.0000\n Li Li8 1.0 0.2543 0.671585 0.7427950000000001 1.0000\n Li Li9 1.0 0.251593 0.675643 0.24790200000000004 1.0000\n Li Li10 1.0 0.24528699999999998 0.326053 0.49518800000000013 1.0000\n Cu Cu1 1.0 0.7540759999999997 0.34057300000000007 0.005195000000000001 1.0000\n Cu Cu2 1.0 0.245924 0.34057300000000007 0.005195000000000001 1.0000\n P P1 1.0 0.0 0.825493 0.996693 1.0000\n P P2 1.0 0.0 0.823749 0.49914800000000004 1.0000\n P P3 1.0 0.4999999999999999 0.171948 0.25768 1.0000\n P P4 1.0 0.4999999999999999 0.169611 0.741804 1.0000\n O O1 1.0 0.0 0.817234 0.655121 1.0000\n O O2 1.0 0.0 0.09867400000000001 0.44911600000000007 1.0000\n O O3 1.0 0.0 0.825192 0.152339 1.0000\n O O4 1.0 0.0 0.09485700000000001 0.938773 1.0000\n O O5 1.0 0.79294 0.687114 0.44630600000000004 1.0000\n O O6 1.0 0.7898099999999998 0.6974730000000001 0.9418990000000002 1.0000\n O O7 1.0 0.708817 0.31416 0.21090500000000004 1.0000\n O O8 1.0 0.7071089999999998 0.310056 0.692263 1.0000\n O O9 1.0 0.4999999999999999 0.16086700000000004 0.8982690000000001 1.0000\n O O10 1.0 0.4999999999999999 0.8961200000000001 0.690325 1.0000\n O O11 1.0 0.4999999999999999 0.17168 0.41317900000000013 1.0000\n O O12 1.0 0.4999999999999999 0.9020610000000001 0.20218700000000003 1.0000\n O O13 1.0 0.292891 0.310056 0.692263 1.0000\n O O14 1.0 0.291183 0.31416 0.21090500000000004 1.0000\n O O15 1.0 0.20705999999999994 0.687114 0.44630600000000004 1.0000\n O O16 1.0 0.21018999999999996 0.6974730000000001 0.9418990000000002 1.0000\n Lv Lv1 1.0 0.443956527 0.540628372 0.6489519470000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8e007f78-a638-4396-8f31-ffcd770adc80", "mp_id": "mp-11321", "action_prompt": "Insert a Cd atom in the line between atoms at indices 1 and 7, and the inserted atom must be 2.08 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Y6Ta2O14\n_chemical_formula_sum \"Y6 Ta2 O14\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Y6Ta2O14Cd\n_chemical_formula_sum \"Y6 Ta2 O14 Cd1\"\n_cell_length_a 6.44925603\n_cell_length_b 6.449256029999999\n_cell_length_c 7.43658817\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.90163995\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0 0.99975206 0.5345589899999998 0.24217329 1.0000\n Y Y2 1.0 0.000247940000000001 0.46544101 0.7421732900000003 1.0000\n Y Y3 1.0 0.5345589899999997 0.9997520599999998 0.75782671 1.0000\n Y Y4 1.0 0.4654410099999999 0.00024794 0.25782671 1.0000\n Y Y5 1.0 0.4688523099999998 0.46885231 0.0 1.0000\n Y Y6 1.0 0.53114769 0.5311476899999998 0.49999999999999994 1.0000\n Ta Ta1 1.0 0.9982930199999999 0.9982930199999996 0.0 1.0000\n Ta Ta2 1.0 0.0017069799999999994 0.0017069799999999999 0.49999999999999994 1.0000\n O O1 1.0 0.9330968799999997 0.06690311999999998 0.75 1.0000\n O O2 1.0 0.0669031199999998 0.9330968799999997 0.25 1.0000\n O O3 1.0 0.3606360999999999 0.6393638999999999 0.25 1.0000\n O O4 1.0 0.6393639 0.3606361 0.75 1.0000\n O O5 1.0 0.3711160199999999 0.62888398 0.75 1.0000\n O O6 1.0 0.62888398 0.37111602 0.25 1.0000\n O O7 1.0 0.32786419 0.08185692999999998 0.9756665300000004 1.0000\n O O8 1.0 0.6721358099999997 0.9181430699999996 0.4756665300000001 1.0000\n O O9 1.0 0.30970550999999996 0.05287951999999999 0.5420858000000003 1.0000\n O O10 1.0 0.6902944899999999 0.94712048 0.0420858 1.0000\n O O11 1.0 0.05287952000000002 0.30970551 0.4579142000000001 1.0000\n O O12 1.0 0.9471204799999998 0.6902944899999999 0.9579142 1.0000\n O O13 1.0 0.91814307 0.6721358099999999 0.52433347 1.0000\n O O14 1.0 0.08185692999999997 0.3278641899999999 0.02433347000000001 1.0000\n Cd Cd1 1.0 0.0011160687999999966 0.18951926215 0.59808018245 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "21447690-bba4-4294-b1af-4e5e0ded8ee7", "mp_id": "mp-36383", "action_prompt": "Insert a Sm atom in the line between atoms at indices 7 and 10, and the inserted atom must be 2.22 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ag3P2O8\n_chemical_formula_sum \"Ag3 P2 O8\"\n_cell_length_a 5.77171001\n_cell_length_b 5.77170928\n_cell_length_c 5.77171041\n_cell_angle_alpha 83.23631156000002\n_cell_angle_beta 83.23630576999999\n_cell_angle_gamma 83.23629968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.98290398 0.52854332 0.24725060000000001 1.0000\n Ag Ag2 1.0 0.52854332 0.2472506 0.9829039800000001 1.0000\n Ag Ag3 1.0 0.24725060000000007 0.9829039800000001 0.52854332 1.0000\n P P1 1.0 0.022570690000000004 0.02257069 0.022570689999999997 1.0000\n P P2 1.0 0.47825399 0.47825399 0.47825399 1.0000\n O O1 1.0 0.8885770100000001 0.88857701 0.88857701 1.0000\n O O2 1.0 0.8689982700000001 0.24593780000000004 0.10113707000000001 1.0000\n O O3 1.0 0.6093840399999999 0.64564579 0.29932614 1.0000\n O O4 1.0 0.64564579 0.29932614 0.60938404 1.0000\n O O5 1.0 0.29932614 0.60938404 0.64564579 1.0000\n O O6 1.0 0.33146929999999997 0.33146929999999997 0.3314693 1.0000\n O O7 1.0 0.10113706999999997 0.8689982700000001 0.24593780000000004 1.0000\n O O8 1.0 0.24593780000000004 0.10113707 0.86899827 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ag3P2O8Sm\n_chemical_formula_sum \"Ag3 P2 O8 Sm1\"\n_cell_length_a 5.77171001\n_cell_length_b 5.77170928\n_cell_length_c 5.77171041\n_cell_angle_alpha 83.23631156000002\n_cell_angle_beta 83.23630576999999\n_cell_angle_gamma 83.23629968\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0 0.98290398 0.52854332 0.24725060000000001 1.0000\n Ag Ag2 1.0 0.52854332 0.2472506 0.9829039800000001 1.0000\n Ag Ag3 1.0 0.24725060000000007 0.9829039800000001 0.52854332 1.0000\n P P1 1.0 0.022570690000000004 0.02257069 0.022570689999999997 1.0000\n P P2 1.0 0.47825399 0.47825399 0.47825399 1.0000\n O O1 1.0 0.8885770100000001 0.88857701 0.88857701 1.0000\n O O2 1.0 0.8689982700000001 0.24593780000000004 0.10113707000000001 1.0000\n O O3 1.0 0.6093840399999999 0.64564579 0.29932614 1.0000\n O O4 1.0 0.64564579 0.29932614 0.60938404 1.0000\n O O5 1.0 0.29932614 0.60938404 0.64564579 1.0000\n O O6 1.0 0.33146929999999997 0.33146929999999997 0.3314693 1.0000\n O O7 1.0 0.10113706999999997 0.8689982700000001 0.24593780000000004 1.0000\n O O8 1.0 0.24593780000000004 0.10113707 0.86899827 1.0000\n Sm Sm1 1.0 0.3662086425 0.37074136124999996 0.327451405 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c83b5b2a-7e3b-4e48-9dc4-f99023cc0bab", "mp_id": "mp-1218449", "action_prompt": "Insert a Po atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.64 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Sr2Ca6Ir2O12Po\n_chemical_formula_sum \"Sr2 Ca6 Ir2 O12 Po1\"\n_cell_length_a 6.682358\n_cell_length_b 6.682358\n_cell_length_c 6.72167424\n_cell_angle_alpha 89.13156517\n_cell_angle_beta 89.13156517\n_cell_angle_gamma 91.72627208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0 0.884317 0.748585 0.135651 1.0000\n Sr Sr2 1.0 0.251415 0.115683 0.8643490000000003 1.0000\n Ca Ca1 1.0 0.250601 0.749399 0.49999999999999994 1.0000\n Ca Ca2 1.0 0.7492840000000001 0.250716 0.0 1.0000\n Ca Ca3 1.0 0.61035 0.38964999999999994 0.49999999999999994 1.0000\n Ca Ca4 1.0 0.748467 0.8909169999999998 0.639146 1.0000\n Ca Ca5 1.0 0.390461 0.609539 0.0 1.0000\n Ca Ca6 1.0 0.109083 0.251533 0.3608540000000001 1.0000\n Ir Ir1 1.0 0.503093 0.00147 0.252094 1.0000\n Ir Ir2 1.0 0.99853 0.496907 0.747906 1.0000\n O O1 1.0 0.210266 0.9259099999999999 0.202497 1.0000\n O O2 1.0 0.431933 0.05663399999999998 0.540287 1.0000\n O O3 1.0 0.549188 0.706865 0.32731400000000005 1.0000\n O O4 1.0 0.9164920000000001 0.20566799999999996 0.692466 1.0000\n O O5 1.0 0.703731 0.55024 0.820537 1.0000\n O O6 1.0 0.05861 0.4205029999999999 0.041401 1.0000\n O O7 1.0 0.794332 0.08350799999999999 0.307534 1.0000\n O O8 1.0 0.579497 0.9413899999999998 0.958599 1.0000\n O O9 1.0 0.44976 0.296269 0.179463 1.0000\n O O10 1.0 0.07409 0.789734 0.797503 1.0000\n O O11 1.0 0.293135 0.4508119999999998 0.672686 1.0000\n O O12 1.0 0.943366 0.568067 0.4597130000000001 1.0000\n Po Po1 1.0 0.5486177179999999 0.274426464 0.5139393019999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "26b0074a-fff6-4168-9da6-b67fbc864da2", "mp_id": "mp-1246897", "action_prompt": "Insert a Ir atom in the line between atoms at indices 5 and 1, and the inserted atom must be 2.44 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural LuMg2Mn3S8\n_chemical_formula_sum \"Lu1 Mg2 Mn3 S8\"\n_cell_length_a 7.42514312\n_cell_length_b 7.42512125\n_cell_length_c 7.42449994\n_cell_angle_alpha 59.42698339\n_cell_angle_beta 59.42798618999999\n_cell_angle_gamma 59.42385288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.5000047100000001 0.5000093 0.4999979099999999 1.0000\n Mg Mg1 1.0 0.8762457099999993 0.8762532 0.87621144 1.0000\n Mg Mg2 1.0 0.12375182999999991 0.12374419000000006 0.12378143999999998 1.0000\n Mn Mn1 1.0 0.4999847999999998 0.49998622000000015 1.12e-05 1.0000\n Mn Mn2 1.0 3.769999999991466e-06 0.49999587000000006 0.49999523999999995 1.0000\n Mn Mn3 1.0 0.5000067699999999 0.9999972500000001 0.50000609 1.0000\n S S1 1.0 0.7411621399999995 0.7415191300000002 0.7414309099999999 1.0000\n S S2 1.0 0.24968321000000004 0.24918666000000006 0.7200371899999998 1.0000\n S S3 1.0 0.24954588999999977 0.7200508300000003 0.24928684 1.0000\n S S4 1.0 0.7199603499999998 0.24930241 0.2495171 1.0000\n S S5 1.0 0.75044951 0.27994386 0.75071761 1.0000\n S S6 1.0 0.2800400599999998 0.7507046900000002 0.7504828 1.0000\n S S7 1.0 0.25883305 0.25847296999999997 0.25857715 1.0000\n S S8 1.0 0.7503322199999998 0.7508284200000003 0.2799480899999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural LuMg2Mn3S8Ir\n_chemical_formula_sum \"Lu1 Mg2 Mn3 S8 Ir1\"\n_cell_length_a 7.42514312\n_cell_length_b 7.42512125\n_cell_length_c 7.42449994\n_cell_angle_alpha 59.42698339\n_cell_angle_beta 59.42798618999999\n_cell_angle_gamma 59.42385288\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0 0.5000047100000001 0.5000093 0.4999979099999999 1.0000\n Mg Mg1 1.0 0.8762457099999993 0.8762532 0.87621144 1.0000\n Mg Mg2 1.0 0.12375182999999991 0.12374419000000006 0.12378143999999998 1.0000\n Mn Mn1 1.0 0.4999847999999998 0.49998622000000015 1.12e-05 1.0000\n Mn Mn2 1.0 3.769999999991466e-06 0.49999587000000006 0.49999523999999995 1.0000\n Mn Mn3 1.0 0.5000067699999999 0.9999972500000001 0.50000609 1.0000\n S S1 1.0 0.7411621399999995 0.7415191300000002 0.7414309099999999 1.0000\n S S2 1.0 0.24968321000000004 0.24918666000000006 0.7200371899999998 1.0000\n S S3 1.0 0.24954588999999977 0.7200508300000003 0.24928684 1.0000\n S S4 1.0 0.7199603499999998 0.24930241 0.2495171 1.0000\n S S5 1.0 0.75044951 0.27994386 0.75071761 1.0000\n S S6 1.0 0.2800400599999998 0.7507046900000002 0.7504828 1.0000\n S S7 1.0 0.25883305 0.25847296999999997 0.25857715 1.0000\n S S8 1.0 0.7503322199999998 0.7508284200000003 0.2799480899999999 1.0000\n Ir Ir1 1.0 0.7099480985199997 0.9309480701000001 0.7099286753 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "b0ea8ff7-5bc3-4112-a7fc-db0f17b59119", "mp_id": "mp-1522056", "action_prompt": "Insert a W atom in the line between atoms at indices 7 and 3, and the inserted atom must be 4.06 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural CaEuTiSnO6\n_chemical_formula_sum \"Ca1 Eu1 Ti1 Sn1 O6\"\n_cell_length_a 5.661041\n_cell_length_b 5.661041\n_cell_length_c 5.661041\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.75 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7443359800000002 0.25566402 0.25566402 1.0000\n O O2 1.0 0.25566402 0.74433598 0.7443359800000001 1.0000\n O O3 1.0 0.7443359800000002 0.25566401999999994 0.7443359800000001 1.0000\n O O4 1.0 0.25566402 0.74433598 0.25566402 1.0000\n O O5 1.0 0.7443359800000002 0.74433598 0.25566402 1.0000\n O O6 1.0 0.25566402000000027 0.25566401999999994 0.7443359800000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural CaEuTiSnO6W\n_chemical_formula_sum \"Ca1 Eu1 Ti1 Sn1 O6 W1\"\n_cell_length_a 5.661041\n_cell_length_b 5.661041\n_cell_length_c 5.661041\n_cell_angle_alpha 60.00000000000001\n_cell_angle_beta 60.00000000000001\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0 0.75 0.75 0.75 1.0000\n Eu Eu1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Ti Ti1 1.0 0.49999999999999994 0.4999999999999999 0.49999999999999994 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.7443359800000002 0.25566402 0.25566402 1.0000\n O O2 1.0 0.25566402 0.74433598 0.7443359800000001 1.0000\n O O3 1.0 0.7443359800000002 0.25566401999999994 0.7443359800000001 1.0000\n O O4 1.0 0.25566402 0.74433598 0.25566402 1.0000\n O O5 1.0 0.7443359800000002 0.74433598 0.25566402 1.0000\n O O6 1.0 0.25566402000000027 0.25566401999999994 0.7443359800000001 1.0000\n W W1 1.0 0.08334647052 0.2426535294799999 0.08334647052 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c4284d26-1275-407b-b6c1-4da2e9f34970", "mp_id": "mp-777349", "action_prompt": "Insert a N atom in the line between atoms at indices 3 and 13, and the inserted atom must be 3.58 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6O6F6\n_chemical_formula_sum \"Mn6 O6 F6\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6O6F6N\n_chemical_formula_sum \"Mn6 O6 F6 N1\"\n_cell_length_a 4.670662\n_cell_length_b 5.695413829999999\n_cell_length_c 7.77939247\n_cell_angle_alpha 85.41131093\n_cell_angle_beta 88.01678689999999\n_cell_angle_gamma 87.13600728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Mn Mn2 1.0 0.515396 0.830315 0.6503210000000004 1.0000\n Mn Mn3 1.0 0.484604 0.169685 0.349679 1.0000\n Mn Mn4 1.0 0.018211999999999996 0.338204 0.6838890000000001 1.0000\n Mn Mn5 1.0 0.981788 0.661796 0.316111 1.0000\n Mn Mn6 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.8144820000000002 0.713902 0.09225 1.0000\n O O2 1.0 0.689812 0.533897 0.766119 1.0000\n O O3 1.0 0.698806 0.876589 0.42811800000000017 1.0000\n O O4 1.0 0.3011940000000001 0.123411 0.571882 1.0000\n O O5 1.0 0.310188 0.466103 0.233881 1.0000\n O O6 1.0 0.185518 0.286098 0.90775 1.0000\n F F1 1.0 0.815093 0.362398 0.45604100000000014 1.0000\n F F2 1.0 0.79217 0.033004999999999965 0.7836470000000003 1.0000\n F F3 1.0 0.701361 0.198895 0.127182 1.0000\n F F4 1.0 0.298639 0.8011050000000001 0.872818 1.0000\n F F5 1.0 0.18490700000000002 0.637602 0.543959 1.0000\n F F6 1.0 0.20783 0.9669950000000002 0.21635300000000007 1.0000\n N N1 1.0 0.7093564940000001 0.06566129299999995 0.7729728940000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ef6c5fbb-10b4-479d-9362-5ca1f922ec46", "mp_id": "mp-694554", "action_prompt": "Insert a Kr atom in the line between atoms at indices 10 and 39, and the inserted atom must be 1.10 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn6P8O28\n_chemical_formula_sum \"Mn6 P8 O28\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn6P8O28Kr\n_chemical_formula_sum \"Mn6 P8 O28 Kr1\"\n_cell_length_a 8.07117758\n_cell_length_b 7.08445815\n_cell_length_c 9.39182409\n_cell_angle_alpha 70.02909736999999\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.13053724 0.8058903800000002 0.0263664 1.0000\n Mn Mn2 1.0 0.36946276 0.8058903800000002 0.5263664 1.0000\n Mn Mn3 1.0 0.8694627599999997 0.19410962 0.9736336 1.0000\n Mn Mn4 1.0 0.63053724 0.19410962 0.4736336 1.0000\n Mn Mn5 1.0 0.0 3.1342496521774404e-17 0.4999999999999999 1.0000\n Mn Mn6 1.0 0.4999999999999999 0.0 0.0 1.0000\n P P1 1.0 0.46386086 0.59831943 0.29309355 1.0000\n P P2 1.0 0.28171814999999983 0.10700036000000004 0.69915113 1.0000\n P P3 1.0 0.21828185 0.10700036000000002 0.19915113 1.0000\n P P4 1.0 0.71828185 0.89299964 0.30084887 1.0000\n P P5 1.0 0.03613914 0.5983194299999999 0.79309355 1.0000\n P P6 1.0 0.78171815 0.8929996400000001 0.80084887 1.0000\n P P7 1.0 0.53613914 0.4016805700000002 0.70690645 1.0000\n P P8 1.0 0.96386086 0.4016805700000001 0.20690645 1.0000\n O O1 1.0 0.61751511 0.86177228 0.87694069 1.0000\n O O2 1.0 0.90848487 0.9808802900000003 0.88406937 1.0000\n O O3 1.0 0.395017 0.7200638 0.13826466 1.0000\n O O4 1.0 0.35799643 0.62569587 0.41820677 1.0000\n O O5 1.0 0.35474012 0.31653626000000024 0.69334272 1.0000\n O O6 1.0 0.85799643 0.37430413 0.08179323 1.0000\n O O7 1.0 0.72229438 0.009836390000000004 0.12934382 1.0000\n O O8 1.0 0.00435997 0.37856281 0.81768416 1.0000\n O O9 1.0 0.40848487 0.019119709999999984 0.61593063 1.0000\n O O10 1.0 0.99564003 0.62143719 0.18231584 1.0000\n O O11 1.0 0.14200357 0.62569587 0.9182067700000001 1.0000\n O O12 1.0 0.85474012 0.6834637400000001 0.80665728 1.0000\n O O13 1.0 0.88248489 0.86177228 0.37694069 1.0000\n O O14 1.0 0.38248489 0.13822772000000003 0.12305930999999999 1.0000\n O O15 1.0 0.11751511 0.13822772000000003 0.62305931 1.0000\n O O16 1.0 0.27770562 0.9901636100000001 0.87065618 1.0000\n O O17 1.0 0.50435997 0.62143719 0.68231584 1.0000\n O O18 1.0 0.14525988 0.3165362600000002 0.19334272 1.0000\n O O19 1.0 0.64525988 0.6834637400000002 0.30665728 1.0000\n O O20 1.0 0.895017 0.2799362000000002 0.36173534 1.0000\n O O21 1.0 0.49564003 0.37856280999999997 0.31768416 1.0000\n O O22 1.0 0.09151513 0.01911971 0.11593063000000002 1.0000\n O O23 1.0 0.64200357 0.37430413000000035 0.58179323 1.0000\n O O24 1.0 0.59151513 0.9808802900000003 0.38406937 1.0000\n O O25 1.0 0.22229438 0.9901636099999999 0.37065618 1.0000\n O O26 1.0 0.104983 0.7200638 0.63826466 1.0000\n O O27 1.0 0.77770562 0.009836390000000004 0.62934382 1.0000\n O O28 1.0 0.604983 0.2799362 0.86173534 1.0000\n Kr Kr1 1.0 0.08584440692 0.6862188651400001 0.68130709142 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9a5ca889-82ab-4c56-b283-99a99471aad4", "mp_id": "mp-697807", "action_prompt": "Insert a Lr atom in the line between atoms at indices 40 and 41, and the inserted atom must be 2.01 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Mn8P14O48\n_chemical_formula_sum \"Li2 Mn8 P14 O48\"\n_cell_length_a 10.312902\n_cell_length_b 10.477423819999998\n_cell_length_c 10.77161187\n_cell_angle_alpha 109.86704881\n_cell_angle_beta 111.33068254999999\n_cell_angle_gamma 105.63535246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559229 0.238712 0.6608 1.0000\n Li Li2 1.0 0.440771 0.761288 0.3392 1.0000\n Mn Mn1 1.0 0.496889 0.10287400000000001 0.257836 1.0000\n Mn Mn2 1.0 0.013031999999999988 0.176304 0.585954 1.0000\n Mn Mn3 1.0 0.986968 0.8236960000000002 0.414046 1.0000\n Mn Mn4 1.0 0.503111 0.8971260000000001 0.742164 1.0000\n Mn Mn5 1.0 0.010768999999999945 0.381792 0.073999 1.0000\n Mn Mn6 1.0 0.509043 0.6640319999999998 0.8914079999999996 1.0000\n Mn Mn7 1.0 0.490957 0.33596800000000004 0.10859199999999998 1.0000\n Mn Mn8 1.0 0.989231 0.618208 0.9260009999999999 1.0000\n P P1 1.0 0.805454 0.06318600000000002 0.733411 1.0000\n P P2 1.0 0.19488700000000003 0.6188430000000001 0.43455599999999983 1.0000\n P P3 1.0 0.19454600000000005 0.9368140000000001 0.266589 1.0000\n P P4 1.0 0.263184 0.022736999999999986 0.756914 1.0000\n P P5 1.0 0.251067 0.389599 0.523925 1.0000\n P P6 1.0 0.748933 0.610401 0.47607499999999997 1.0000\n P P7 1.0 0.805113 0.38115700000000013 0.5654439999999998 1.0000\n P P8 1.0 0.227188 0.20712700000000003 0.22639999999999993 1.0000\n P P9 1.0 0.73286 0.187031 0.11316899999999996 1.0000\n P P10 1.0 0.747678 0.547103 0.046217 1.0000\n P P11 1.0 0.25232199999999994 0.45289699999999994 0.9537829999999999 1.0000\n P P12 1.0 0.772812 0.7928730000000002 0.7735999999999998 1.0000\n P P13 1.0 0.26713999999999993 0.812969 0.8868309999999997 1.0000\n P P14 1.0 0.7368160000000001 0.9772630000000001 0.243086 1.0000\n O O1 1.0 0.6643010000000001 0.8326300000000001 0.09673699999999999 1.0000\n O O2 1.0 0.8831910000000001 0.7585120000000001 0.873701 1.0000\n O O3 1.0 0.36133 0.5940090000000001 0.9673769999999999 1.0000\n O O4 1.0 0.829143 0.44255999999999995 0.7279359999999997 1.0000\n O O5 1.0 0.3356990000000001 0.16737000000000013 0.903263 1.0000\n O O6 1.0 0.6340510000000001 0.7926640000000001 0.795933 1.0000\n O O7 1.0 0.372357 0.016325999999999913 0.35516899999999985 1.0000\n O O8 1.0 0.868114 0.2143330000000001 0.8718519999999998 1.0000\n O O9 1.0 0.12595800000000015 0.6777330000000001 0.844603 1.0000\n O O10 1.0 0.09106900000000001 0.6852740000000002 0.462911 1.0000\n O O11 1.0 0.620735 0.9977250000000001 0.2979059999999999 1.0000\n O O12 1.0 0.6426180000000001 0.06532899999999983 0.9478099999999999 1.0000\n O O13 1.0 0.379265 0.002274999999999918 0.7020939999999998 1.0000\n O O14 1.0 0.3964150000000001 0.494286 0.675993 1.0000\n O O15 1.0 0.8319150000000001 0.6855670000000001 0.205093 1.0000\n O O16 1.0 0.863914 0.07202600000000013 0.625334 1.0000\n O O17 1.0 0.603585 0.5057140000000001 0.3240069999999999 1.0000\n O O18 1.0 0.8740420000000001 0.322267 0.155397 1.0000\n O O19 1.0 0.6275670000000002 0.2756260000000001 0.46534999999999993 1.0000\n O O20 1.0 0.13188600000000006 0.7856670000000002 0.128148 1.0000\n O O21 1.0 0.87888 0.9929690000000001 0.3737359999999999 1.0000\n O O22 1.0 0.63867 0.405991 0.032623 1.0000\n O O23 1.0 0.37651900000000005 0.7684600000000001 0.8300229999999997 1.0000\n O O24 1.0 0.8653369999999998 0.953665 0.7931909999999998 1.0000\n O O25 1.0 0.15798199999999998 0.4756080000000001 0.46799399999999997 1.0000\n O O26 1.0 0.805831 0.116521 0.216618 1.0000\n O O27 1.0 0.309748 0.33072 0.40536399999999995 1.0000\n O O28 1.0 0.1300100000000001 0.4866760000000001 0.997532 1.0000\n O O29 1.0 0.857346 0.7517980000000001 0.492852 1.0000\n O O30 1.0 0.1211200000000001 0.007031000000000018 0.626264 1.0000\n O O31 1.0 0.3573819999999999 0.934671 0.05219 1.0000\n O O32 1.0 0.194169 0.883479 0.783382 1.0000\n O O33 1.0 0.116809 0.24148800000000004 0.12629899999999994 1.0000\n O O34 1.0 0.6234809999999998 0.23154 0.169977 1.0000\n O O35 1.0 0.349902 0.424136 0.081728 1.0000\n O O36 1.0 0.36594900000000014 0.20733600000000002 0.204067 1.0000\n O O37 1.0 0.17085700000000006 0.5574400000000002 0.272064 1.0000\n O O38 1.0 0.690252 0.66928 0.594636 1.0000\n O O39 1.0 0.142654 0.24820200000000003 0.507148 1.0000\n O O40 1.0 0.8699900000000002 0.513324 0.002468 1.0000\n O O41 1.0 0.13466300000000003 0.04633500000000003 0.206809 1.0000\n O O42 1.0 0.1360860000000002 0.9279740000000002 0.374666 1.0000\n O O43 1.0 0.6500980000000001 0.5758640000000002 0.9182719999999999 1.0000\n O O44 1.0 0.16808499999999987 0.3144329999999999 0.7949069999999997 1.0000\n O O45 1.0 0.37243299999999996 0.7243740000000001 0.5346499999999997 1.0000\n O O46 1.0 0.9089310000000002 0.314726 0.537089 1.0000\n O O47 1.0 0.8420180000000002 0.524392 0.532006 1.0000\n O O48 1.0 0.627643 0.983673 0.6448309999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Mn8P14O48Lr\n_chemical_formula_sum \"Li2 Mn8 P14 O48 Lr1\"\n_cell_length_a 10.312902\n_cell_length_b 10.477423819999998\n_cell_length_c 10.77161187\n_cell_angle_alpha 109.86704881\n_cell_angle_beta 111.33068254999999\n_cell_angle_gamma 105.63535246\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.559229 0.238712 0.6608 1.0000\n Li Li2 1.0 0.440771 0.761288 0.3392 1.0000\n Mn Mn1 1.0 0.496889 0.10287400000000001 0.257836 1.0000\n Mn Mn2 1.0 0.013031999999999988 0.176304 0.585954 1.0000\n Mn Mn3 1.0 0.986968 0.8236960000000002 0.414046 1.0000\n Mn Mn4 1.0 0.503111 0.8971260000000001 0.742164 1.0000\n Mn Mn5 1.0 0.010768999999999945 0.381792 0.073999 1.0000\n Mn Mn6 1.0 0.509043 0.6640319999999998 0.8914079999999996 1.0000\n Mn Mn7 1.0 0.490957 0.33596800000000004 0.10859199999999998 1.0000\n Mn Mn8 1.0 0.989231 0.618208 0.9260009999999999 1.0000\n P P1 1.0 0.805454 0.06318600000000002 0.733411 1.0000\n P P2 1.0 0.19488700000000003 0.6188430000000001 0.43455599999999983 1.0000\n P P3 1.0 0.19454600000000005 0.9368140000000001 0.266589 1.0000\n P P4 1.0 0.263184 0.022736999999999986 0.756914 1.0000\n P P5 1.0 0.251067 0.389599 0.523925 1.0000\n P P6 1.0 0.748933 0.610401 0.47607499999999997 1.0000\n P P7 1.0 0.805113 0.38115700000000013 0.5654439999999998 1.0000\n P P8 1.0 0.227188 0.20712700000000003 0.22639999999999993 1.0000\n P P9 1.0 0.73286 0.187031 0.11316899999999996 1.0000\n P P10 1.0 0.747678 0.547103 0.046217 1.0000\n P P11 1.0 0.25232199999999994 0.45289699999999994 0.9537829999999999 1.0000\n P P12 1.0 0.772812 0.7928730000000002 0.7735999999999998 1.0000\n P P13 1.0 0.26713999999999993 0.812969 0.8868309999999997 1.0000\n P P14 1.0 0.7368160000000001 0.9772630000000001 0.243086 1.0000\n O O1 1.0 0.6643010000000001 0.8326300000000001 0.09673699999999999 1.0000\n O O2 1.0 0.8831910000000001 0.7585120000000001 0.873701 1.0000\n O O3 1.0 0.36133 0.5940090000000001 0.9673769999999999 1.0000\n O O4 1.0 0.829143 0.44255999999999995 0.7279359999999997 1.0000\n O O5 1.0 0.3356990000000001 0.16737000000000013 0.903263 1.0000\n O O6 1.0 0.6340510000000001 0.7926640000000001 0.795933 1.0000\n O O7 1.0 0.372357 0.016325999999999913 0.35516899999999985 1.0000\n O O8 1.0 0.868114 0.2143330000000001 0.8718519999999998 1.0000\n O O9 1.0 0.12595800000000015 0.6777330000000001 0.844603 1.0000\n O O10 1.0 0.09106900000000001 0.6852740000000002 0.462911 1.0000\n O O11 1.0 0.620735 0.9977250000000001 0.2979059999999999 1.0000\n O O12 1.0 0.6426180000000001 0.06532899999999983 0.9478099999999999 1.0000\n O O13 1.0 0.379265 0.002274999999999918 0.7020939999999998 1.0000\n O O14 1.0 0.3964150000000001 0.494286 0.675993 1.0000\n O O15 1.0 0.8319150000000001 0.6855670000000001 0.205093 1.0000\n O O16 1.0 0.863914 0.07202600000000013 0.625334 1.0000\n O O17 1.0 0.603585 0.5057140000000001 0.3240069999999999 1.0000\n O O18 1.0 0.8740420000000001 0.322267 0.155397 1.0000\n O O19 1.0 0.6275670000000002 0.2756260000000001 0.46534999999999993 1.0000\n O O20 1.0 0.13188600000000006 0.7856670000000002 0.128148 1.0000\n O O21 1.0 0.87888 0.9929690000000001 0.3737359999999999 1.0000\n O O22 1.0 0.63867 0.405991 0.032623 1.0000\n O O23 1.0 0.37651900000000005 0.7684600000000001 0.8300229999999997 1.0000\n O O24 1.0 0.8653369999999998 0.953665 0.7931909999999998 1.0000\n O O25 1.0 0.15798199999999998 0.4756080000000001 0.46799399999999997 1.0000\n O O26 1.0 0.805831 0.116521 0.216618 1.0000\n O O27 1.0 0.309748 0.33072 0.40536399999999995 1.0000\n O O28 1.0 0.1300100000000001 0.4866760000000001 0.997532 1.0000\n O O29 1.0 0.857346 0.7517980000000001 0.492852 1.0000\n O O30 1.0 0.1211200000000001 0.007031000000000018 0.626264 1.0000\n O O31 1.0 0.3573819999999999 0.934671 0.05219 1.0000\n O O32 1.0 0.194169 0.883479 0.783382 1.0000\n O O33 1.0 0.116809 0.24148800000000004 0.12629899999999994 1.0000\n O O34 1.0 0.6234809999999998 0.23154 0.169977 1.0000\n O O35 1.0 0.349902 0.424136 0.081728 1.0000\n O O36 1.0 0.36594900000000014 0.20733600000000002 0.204067 1.0000\n O O37 1.0 0.17085700000000006 0.5574400000000002 0.272064 1.0000\n O O38 1.0 0.690252 0.66928 0.594636 1.0000\n O O39 1.0 0.142654 0.24820200000000003 0.507148 1.0000\n O O40 1.0 0.8699900000000002 0.513324 0.002468 1.0000\n O O41 1.0 0.13466300000000003 0.04633500000000003 0.206809 1.0000\n O O42 1.0 0.1360860000000002 0.9279740000000002 0.374666 1.0000\n O O43 1.0 0.6500980000000001 0.5758640000000002 0.9182719999999999 1.0000\n O O44 1.0 0.16808499999999987 0.3144329999999999 0.7949069999999997 1.0000\n O O45 1.0 0.37243299999999996 0.7243740000000001 0.5346499999999997 1.0000\n O O46 1.0 0.9089310000000002 0.314726 0.537089 1.0000\n O O47 1.0 0.8420180000000002 0.524392 0.532006 1.0000\n O O48 1.0 0.627643 0.983673 0.6448309999999998 1.0000\n Lr Lr1 1.0 0.7285361340000001 0.4209614860000001 0.24610917999999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "5ef6ce3e-ea2a-4454-be56-88ff5d23e60b", "mp_id": "mp-676665", "action_prompt": "Insert a Nb atom in the line between atoms at indices 19 and 14, and the inserted atom must be 0.56 angstrom from atom at 19 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba8Ta4Ti2Zn2O24Nb\n_chemical_formula_sum \"Ba8 Ta4 Ti2 Zn2 O24 Nb1\"\n_cell_length_a 10.10342246\n_cell_length_b 10.103422459999999\n_cell_length_c 10.10342246\n_cell_angle_alpha 132.09728127\n_cell_angle_beta 132.09728127\n_cell_angle_gamma 70.07542503\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.375 0.88076 0.005760000000000001 1.0000\n Ba Ba2 1.0 0.875 0.88076 0.50576 1.0000\n Ba Ba3 1.0 0.875 0.36923999999999996 0.99424 1.0000\n Ba Ba4 1.0 0.37499999999999994 0.36923999999999996 0.49423999999999996 1.0000\n Ba Ba5 1.0 0.11923999999999998 0.625 0.99424 1.0000\n Ba Ba6 1.0 0.63076 0.625 0.50576 1.0000\n Ba Ba7 1.0 0.11923999999999993 0.12500000000000003 0.49423999999999996 1.0000\n Ba Ba8 1.0 0.63076 0.125 0.005760000000000001 1.0000\n Ta Ta1 1.0 0.251059 0.251059 0.0 1.0000\n Ta Ta2 1.0 0.7489410000000001 0.748941 0.0 1.0000\n Ta Ta3 1.0 0.4989410000000001 0.9989410000000001 0.49999999999999994 1.0000\n Ta Ta4 1.0 0.0010589999999999992 0.501059 0.49999999999999994 1.0000\n Ti Ti1 1.0 0.24999999999999997 0.75 0.49999999999999994 1.0000\n Ti Ti2 1.0 0.49999999999999994 0.4999999999999999 0.0 1.0000\n Zn Zn1 1.0 0.7500000000000001 0.25 0.49999999999999994 1.0000\n Zn Zn2 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.615949 0.11594899999999998 0.49999999999999994 1.0000\n O O2 1.0 0.13405100000000006 0.134051 0.0 1.0000\n O O3 1.0 0.015209000000000049 0.25526699999999997 0.759942 1.0000\n O O4 1.0 0.495324 0.255267 0.240058 1.0000\n O O5 1.0 0.744733 0.504676 0.759942 1.0000\n O O6 1.0 0.25337399999999993 0.504777 0.251403 1.0000\n O O7 1.0 0.4966260000000001 0.745223 0.248597 1.0000\n O O8 1.0 0.005266999999999878 0.745324 0.740058 1.0000\n O O9 1.0 0.6196360000000001 0.619636 0.0 1.0000\n O O10 1.0 0.130364 0.630364 0.49999999999999994 1.0000\n O O11 1.0 0.36963599999999996 0.8696360000000001 0.49999999999999994 1.0000\n O O12 1.0 0.8659490000000001 0.865949 0.0 1.0000\n O O13 1.0 0.9980280000000001 0.746626 0.251403 1.0000\n O O14 1.0 0.25467599999999996 0.994733 0.259942 1.0000\n O O15 1.0 0.49522300000000036 0.746626 0.748597 1.0000\n O O16 1.0 0.734791 0.994733 0.740058 1.0000\n O O17 1.0 0.7447330000000002 0.9847909999999999 0.240058 1.0000\n O O18 1.0 0.253374 0.001971999999999989 0.748597 1.0000\n O O19 1.0 0.49662599999999996 0.24802800000000003 0.751403 1.0000\n O O20 1.0 0.005267000000000031 0.265209 0.259942 1.0000\n O O21 1.0 0.380364 0.380364 0.0 1.0000\n O O22 1.0 0.8840510000000001 0.3840509999999999 0.49999999999999994 1.0000\n O O23 1.0 0.254777 0.503374 0.751403 1.0000\n O O24 1.0 0.751972 0.503374 0.248597 1.0000\n Nb Nb1 1.0 0.5617944360000001 0.253892313 0.307902862 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9fb1678c-4fe5-4327-9473-63ca0e4c6e82", "mp_id": "mp-2240405", "action_prompt": "Insert a Mg atom in the line between atoms at indices 6 and 0, and the inserted atom must be 0.84 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgMn2Ag2O6\n_chemical_formula_sum \"Mg1 Mn2 Ag2 O6\"\n_cell_length_a 5.30224908\n_cell_length_b 6.05280598\n_cell_length_c 5.30275531\n_cell_angle_alpha 115.98650708\n_cell_angle_beta 59.99373689000001\n_cell_angle_gamma 115.99553636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.500003 0.5000119999999999 0.500008 1.0000\n Mn Mn1 1.0 0.326208 0.9784589999999997 0.326044 1.0000\n Mn Mn2 1.0 0.673776 0.02145499999999998 0.673949 1.0000\n Ag Ag1 1.0 0.12463899999999993 0.3735449999999999 0.12457599999999999 1.0000\n Ag Ag2 1.0 0.8753589999999998 0.6264499999999997 0.8754159999999997 1.0000\n O O1 1.0 0.08920399999999996 0.21852699999999994 0.465308 1.0000\n O O2 1.0 0.534667 0.781466 0.33592899999999987 1.0000\n O O3 1.0 0.33586 0.7814609999999999 0.910869 1.0000\n O O4 1.0 0.6641420000000001 0.21856 0.089136 1.0000\n O O5 1.0 0.4653310000000001 0.21856399999999998 0.664074 1.0000\n O O6 1.0 0.9108090000000001 0.7815029999999997 0.5346909999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgMn2Ag2O6Mg\n_chemical_formula_sum \"Mg2 Mn2 Ag2 O6\"\n_cell_length_a 5.30224908\n_cell_length_b 6.05280598\n_cell_length_c 5.30275531\n_cell_angle_alpha 115.98650708\n_cell_angle_beta 59.99373689000001\n_cell_angle_gamma 115.99553636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.500003 0.5000119999999999 0.500008 1.0000\n Mn Mn1 1.0 0.326208 0.9784589999999997 0.326044 1.0000\n Mn Mn2 1.0 0.673776 0.02145499999999998 0.673949 1.0000\n Ag Ag1 1.0 0.12463899999999993 0.3735449999999999 0.12457599999999999 1.0000\n Ag Ag2 1.0 0.8753589999999998 0.6264499999999997 0.8754159999999997 1.0000\n O O1 1.0 0.08920399999999996 0.21852699999999994 0.465308 1.0000\n O O2 1.0 0.534667 0.781466 0.33592899999999987 1.0000\n O O3 1.0 0.33586 0.7814609999999999 0.910869 1.0000\n O O4 1.0 0.6641420000000001 0.21856 0.089136 1.0000\n O O5 1.0 0.4653310000000001 0.21856399999999998 0.664074 1.0000\n O O6 1.0 0.9108090000000001 0.7815029999999997 0.5346909999999999 1.0000\n Mg Mg2 1.0 0.5210093839999999 0.6705731239999998 0.40057612599999987 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "7d9bc5b4-1a37-4cf8-973b-c24d512cd970", "mp_id": "mp-573073", "action_prompt": "Insert a Ar atom in the line between atoms at indices 48 and 50, and the inserted atom must be 4.27 angstrom from atom at 48 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs14Cu12F38\n_chemical_formula_sum \"Cs14 Cu12 F38\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs14Cu12F38Ar\n_chemical_formula_sum \"Cs14 Cu12 F38 Ar1\"\n_cell_length_a 6.25390924\n_cell_length_b 11.44072763\n_cell_length_c 15.851694559999999\n_cell_angle_alpha 82.62092964000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.00844543 0.05413415999999999 0.15155255 1.0000\n Cs Cs2 1.0 0.98980445 0.59416998 0.79299999 1.0000\n Cs Cs3 1.0 0.01019555 0.40583001999999996 0.20700001 1.0000\n Cs Cs4 1.0 0.50844543 0.9458658399999992 0.34844745 1.0000\n Cs Cs5 1.0 0.9983463700000001 0.15861094000000003 0.43384785 1.0000\n Cs Cs6 1.0 0.49834637000000004 0.8413890599999999 0.06615215 1.0000\n Cs Cs7 1.0 0.51019555 0.59416998 0.2929999899999999 1.0000\n Cs Cs8 1.0 0.0 0.49999999999999983 0.49999999999999994 1.0000\n Cs Cs9 1.0 0.0016536300000000003 0.8413890600000001 0.56615215 1.0000\n Cs Cs10 1.0 0.49155457 0.054134159999999994 0.65155255 1.0000\n Cs Cs11 1.0 0.48980445000000006 0.40583002 0.70700001 1.0000\n Cs Cs12 1.0 0.49999999999999994 0.49999999999999983 0.0 1.0000\n Cs Cs13 1.0 0.50165363 0.15861094000000003 0.9338478499999997 1.0000\n Cs Cs14 1.0 0.9915545700000001 0.94586584 0.84844745 1.0000\n Cu Cu1 1.0 0.99690064 0.6710180399999999 0.01392131 1.0000\n Cu Cu2 1.0 0.99604082 0.27189550000000007 0.82133756 1.0000\n Cu Cu3 1.0 0.49690064 0.3289819600000001 0.4860786899999998 1.0000\n Cu Cu4 1.0 0.50395918 0.2718955 0.32133756 1.0000\n Cu Cu5 1.0 0.00309936 0.3289819599999999 0.98607869 1.0000\n Cu Cu6 1.0 0.50518474 0.23105297 0.15298159 1.0000\n Cu Cu7 1.0 0.00518474 0.7689470299999998 0.34701841 1.0000\n Cu Cu8 1.0 0.49604082 0.7281044999999998 0.6786624399999996 1.0000\n Cu Cu9 1.0 0.9948152600000002 0.23105297 0.65298159 1.0000\n Cu Cu10 1.0 0.50309936 0.67101804 0.51392131 1.0000\n Cu Cu11 1.0 0.00395918 0.7281044999999998 0.17866244 1.0000\n Cu Cu12 1.0 0.49481526000000003 0.7689470299999998 0.84701841 1.0000\n F F1 1.0 0.807489 0.6373244799999999 0.11159797 1.0000\n F F2 1.0 0.2761188 0.27580269 0.07424874 1.0000\n F F3 1.0 0.77380757 0.35871248999999994 0.86399426 1.0000\n F F4 1.0 0.28924317 0.70843045 0.431683 1.0000\n F F5 1.0 0.49999999999999994 0.49999999999999983 0.49999999999999994 1.0000\n F F6 1.0 0.71075683 0.29156955 0.568317 1.0000\n F F7 1.0 0.99971971 0.3821064899999999 0.69092051 1.0000\n F F8 1.0 0.72104919 0.8134685499999998 0.7204099299999996 1.0000\n F F9 1.0 0.00028029 0.6178935099999999 0.30907949 1.0000\n F F10 1.0 0.77895081 0.8134685499999998 0.22040993 1.0000\n F F11 1.0 0.72619243 0.35871248999999994 0.36399426 1.0000\n F F12 1.0 0.80072325 0.18597997 0.75296437 1.0000\n F F13 1.0 0.6925110000000001 0.6373244799999997 0.61159797 1.0000\n F F14 1.0 0.50028029 0.38210648999999997 0.19092050999999996 1.0000\n F F15 1.0 0.78924317 0.29156955 0.06831699999999996 1.0000\n F F16 1.0 0.27895081 0.18653145 0.27959007 1.0000\n F F17 1.0 0.4997197100000001 0.6178935099999997 0.8090794899999997 1.0000\n F F18 1.0 0.9897793 0.07712930000000004 0.6248489799999999 1.0000\n F F19 1.0 0.2238812 0.27580268999999996 0.57424874 1.0000\n F F20 1.0 0.4897793 0.9228707 0.87515102 1.0000\n F F21 1.0 0.00465921 0.8309421899999998 0.04412370999999999 1.0000\n F F22 1.0 0.6992767500000001 0.18597997 0.25296437 1.0000\n F F23 1.0 0.5102207 0.0771293 0.12484898 1.0000\n F F24 1.0 0.19251100000000002 0.36267552 0.88840203 1.0000\n F F25 1.0 0.19927675 0.8140200299999999 0.24703563 1.0000\n F F26 1.0 0.30072325 0.8140200299999999 0.74703563 1.0000\n F F27 1.0 0.307489 0.36267552 0.38840203 1.0000\n F F28 1.0 0.0102207 0.9228707 0.37515102 1.0000\n F F29 1.0 0.22619243000000006 0.64128751 0.13600574 1.0000\n F F30 1.0 0.21075683 0.7084304500000004 0.9316829999999997 1.0000\n F F31 1.0 0.7761188 0.7241973099999999 0.42575126 1.0000\n F F32 1.0 0.7238812000000001 0.7241973099999999 0.9257512599999996 1.0000\n F F33 1.0 0.22104919 0.18653145 0.77959007 1.0000\n F F34 1.0 0.49534079 0.8309421899999998 0.54412371 1.0000\n F F35 1.0 0.27380757 0.64128751 0.63600574 1.0000\n F F36 1.0 0.50465921 0.16905781 0.45587629 1.0000\n F F37 1.0 0.0 0.49999999999999983 0.0 1.0000\n F F38 1.0 0.99534079 0.16905781 0.9558762899999996 1.0000\n Ar Ar1 1.0 0.36438798745 0.4227310523699999 0.18215451885 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f40de3c0-f254-4618-b5eb-49260aca75ce", "mp_id": "mp-1217186", "action_prompt": "Insert a W atom in the line between atoms at indices 0 and 6, and the inserted atom must be 9.63 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ti3Sn5S12\n_chemical_formula_sum \"Ti3 Sn5 S12\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ti3Sn5S12W\n_chemical_formula_sum \"Ti3 Sn5 S12 W1\"\n_cell_length_a 3.61936051\n_cell_length_b 9.1720841\n_cell_length_c 13.81562008\n_cell_angle_alpha 89.56937859\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0 0.0 0.1562279 0.95330712 1.0000\n Ti Ti2 1.0 0.4999999999999998 0.33387229 0.44010609 1.0000\n Ti Ti3 1.0 0.4999999999999998 0.84853948 0.04653239 1.0000\n Sn Sn1 1.0 0.4999999999999998 0.9570666 0.67547772 1.0000\n Sn Sn2 1.0 0.4999999999999998 0.44968916999999997 0.83960441 1.0000\n Sn Sn3 1.0 0.0 0.0455446 0.32791922 1.0000\n Sn Sn4 1.0 0.0 0.55845031 0.17085966 1.0000\n Sn Sn5 1.0 0.0 0.65007083 0.55058639 1.0000\n S S1 1.0 0.4999999999999998 0.8279022500000001 0.49584571 1.0000\n S S2 1.0 0.4999999999999998 0.31398634 0.01012087 1.0000\n S S3 1.0 0.0 0.17974377 0.49954057 1.0000\n S S4 1.0 0.0 0.68798449 0.99448648 1.0000\n S S5 1.0 0.0 0.76494845 0.71859152 1.0000\n S S6 1.0 0.0 0.26196445 0.79351002 1.0000\n S S7 1.0 0.4999999999999998 0.23682187 0.28214762 1.0000\n S S8 1.0 0.4999999999999998 0.74775297 0.21054803 1.0000\n S S9 1.0 0.4999999999999998 0.46841056 0.600173 1.0000\n S S10 1.0 0.4999999999999998 0.9899334400000002 0.8979786400000002 1.0000\n S S11 1.0 0.0 0.50784449 0.39005296 1.0000\n S S12 1.0 0.0 0.01324574 0.10261159 1.0000\n W W1 1.0 0.0 0.49610583645 0.2921390163 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1b11bd38-c627-446f-a19c-395b3230c546", "mp_id": "mp-1033422", "action_prompt": "Insert a Y atom in the line between atoms at indices 6 and 2, and the inserted atom must be 1.20 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaMg6CO8\n_chemical_formula_sum \"Ba1 Mg6 C1 O8\"\n_cell_length_a 8.66532636\n_cell_length_b 4.6564749\n_cell_length_c 4.6564749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26909032 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73090968 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26909032 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73090968 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.28685809 0.0 0.0 1.0000\n O O2 1.0 0.71314191 0.0 0.0 1.0000\n O O3 1.0 0.25302604 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.74697396 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaMg6CO8Y\n_chemical_formula_sum \"Ba1 Mg6 C1 O8 Y1\"\n_cell_length_a 8.66532636\n_cell_length_b 4.6564749\n_cell_length_c 4.6564749\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.0 0.0 0.0 1.0000\n Mg Mg1 1.0 0.0 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.49999999999999994 1.0000\n Mg Mg3 1.0 0.26909032 0.0 0.49999999999999994 1.0000\n Mg Mg4 1.0 0.73090968 0.0 0.49999999999999994 1.0000\n Mg Mg5 1.0 0.26909032 0.49999999999999994 0.0 1.0000\n Mg Mg6 1.0 0.73090968 0.49999999999999994 0.0 1.0000\n C C1 1.0 0.4999999999999999 0.0 0.0 1.0000\n O O1 1.0 0.28685809 0.0 0.0 1.0000\n O O2 1.0 0.71314191 0.0 0.0 1.0000\n O O3 1.0 0.25302604 0.49999999999999994 0.49999999999999994 1.0000\n O O4 1.0 0.74697396 0.49999999999999994 0.49999999999999994 1.0000\n O O5 1.0 0.0 0.0 0.49999999999999994 1.0000\n O O6 1.0 0.4999999999999999 0.0 0.49999999999999994 1.0000\n O O7 1.0 0.0 0.49999999999999994 0.0 1.0000\n O O8 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Y Y1 1.0 0.6406239951199999 0.49999999999999994 0.19549999999999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fb19e12c-004e-4938-a34f-652f2752083f", "mp_id": "mp-760055", "action_prompt": "Insert a F atom in the line between atoms at indices 22 and 34, and the inserted atom must be 2.77 angstrom from atom at 22 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li3Mn3V3P6H6O30\n_chemical_formula_sum \"Li3 Mn3 V3 P6 H6 O30\"\n_cell_length_a 7.44397993\n_cell_length_b 11.32063412\n_cell_length_c 6.794345970000001\n_cell_angle_alpha 73.04739999000002\n_cell_angle_beta 88.85579793\n_cell_angle_gamma 81.35157869\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.696231 0.15820599999999999 0.7464690000000002 1.0000\n Li Li2 1.0 0.640627 0.507003 0.919985 1.0000\n Li Li3 1.0 0.304031 0.840354 0.253229 1.0000\n Mn Mn1 1.0 0.668242 0.3331749999999999 0.3335100000000001 1.0000\n Mn Mn2 1.0 0.3298269999999998 0.6644349999999999 0.670105 1.0000\n Mn Mn3 1.0 0.0015069999999999554 0.9994880000000002 0.999681 1.0000\n V V1 1.0 0.666388 0.834902 0.830655 1.0000\n V V2 1.0 0.33592999999999995 0.166195 0.17114500000000005 1.0000\n V V3 1.0 0.0003400000000000002 0.501298 0.4971640000000001 1.0000\n P P1 1.0 0.9288309999999996 0.3017249999999999 0.949241 1.0000\n P P2 1.0 0.742345 0.030320000000000007 0.382733 1.0000\n P P3 1.0 0.40600699999999984 0.36265 0.7178110000000001 1.0000\n P P4 1.0 0.594669 0.6370659999999999 0.282465 1.0000\n P P5 1.0 0.259854 0.967924 0.616491 1.0000\n P P6 1.0 0.07393799999999998 0.699021 0.049724 1.0000\n H H1 1.0 0.3308169999999999 0.01682799999999994 0.9572430000000003 1.0000\n H H2 1.0 0.999148 0.335308 0.316203 1.0000\n H H3 1.0 0.662044 0.681865 0.6263960000000001 1.0000\n H H4 1.0 0.334738 0.332346 0.349251 1.0000\n H H5 1.0 4.1000000000060865e-05 0.6630089999999997 0.688701 1.0000\n H H6 1.0 0.670001 0.98386 0.042607 1.0000\n O O1 1.0 0.92022 0.19384199999999996 0.860559 1.0000\n O O2 1.0 0.40945199999999987 0.2347689999999999 0.8897580000000003 1.0000\n O O3 1.0 0.922346 0.429221 0.776662 1.0000\n O O4 1.0 0.9034879999999997 0.720979 0.90365 1.0000\n O O5 1.0 0.737307 0.13595699999999994 0.47870100000000015 1.0000\n O O6 1.0 0.9154639999999997 0.015323 0.260211 1.0000\n O O7 1.0 0.418253 0.469485 0.8073600000000001 1.0000\n O O8 1.0 0.5823539999999998 0.338296 0.599199 1.0000\n O O9 1.0 0.9113129999999997 0.36894599999999994 0.405242 1.0000\n O O10 1.0 0.5743719999999997 0.05093699999999999 0.23379200000000003 1.0000\n O O11 1.0 0.260762 0.09316499999999996 0.4409360000000001 1.0000\n O O12 1.0 0.7453389999999998 0.9726829999999997 0.924119 1.0000\n O O13 1.0 0.24721399999999985 0.681769 0.927342 1.0000\n O O14 1.0 0.5858069999999999 0.693114 0.744228 1.0000\n O O15 1.0 0.23858399999999996 0.387228 0.568974 1.0000\n O O16 1.0 0.759362 0.615473 0.434389 1.0000\n O O17 1.0 0.422458 0.297644 0.260995 1.0000\n O O18 1.0 0.7523739999999997 0.325138 0.068514 1.0000\n O O19 1.0 0.256842 0.027106999999999996 0.076389 1.0000\n O O20 1.0 0.737566 0.90412 0.558688 1.0000\n O O21 1.0 0.42801 0.94907 0.765924 1.0000\n O O22 1.0 0.08697699999999992 0.629901 0.598471 1.0000\n O O23 1.0 0.4179359999999998 0.6578549999999997 0.401031 1.0000\n O O24 1.0 0.5978409999999998 0.531138 0.187913 1.0000\n O O25 1.0 0.08663799999999999 0.9819749999999999 0.740253 1.0000\n O O26 1.0 0.268794 0.860945 0.522708 1.0000\n O O27 1.0 0.09656999999999999 0.278271 0.09711200000000003 1.0000\n O O28 1.0 0.06986699999999994 0.5740550000000001 0.224984 1.0000\n O O29 1.0 0.589164 0.765788 0.10961500000000003 1.0000\n O O30 1.0 0.07970800000000003 0.8063569999999999 0.140841 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li3Mn3V3P6H6O30F\n_chemical_formula_sum \"Li3 Mn3 V3 P6 H6 O30 F1\"\n_cell_length_a 7.44397993\n_cell_length_b 11.32063412\n_cell_length_c 6.794345970000001\n_cell_angle_alpha 73.04739999000002\n_cell_angle_beta 88.85579793\n_cell_angle_gamma 81.35157869\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.696231 0.15820599999999999 0.7464690000000002 1.0000\n Li Li2 1.0 0.640627 0.507003 0.919985 1.0000\n Li Li3 1.0 0.304031 0.840354 0.253229 1.0000\n Mn Mn1 1.0 0.668242 0.3331749999999999 0.3335100000000001 1.0000\n Mn Mn2 1.0 0.3298269999999998 0.6644349999999999 0.670105 1.0000\n Mn Mn3 1.0 0.0015069999999999554 0.9994880000000002 0.999681 1.0000\n V V1 1.0 0.666388 0.834902 0.830655 1.0000\n V V2 1.0 0.33592999999999995 0.166195 0.17114500000000005 1.0000\n V V3 1.0 0.0003400000000000002 0.501298 0.4971640000000001 1.0000\n P P1 1.0 0.9288309999999996 0.3017249999999999 0.949241 1.0000\n P P2 1.0 0.742345 0.030320000000000007 0.382733 1.0000\n P P3 1.0 0.40600699999999984 0.36265 0.7178110000000001 1.0000\n P P4 1.0 0.594669 0.6370659999999999 0.282465 1.0000\n P P5 1.0 0.259854 0.967924 0.616491 1.0000\n P P6 1.0 0.07393799999999998 0.699021 0.049724 1.0000\n H H1 1.0 0.3308169999999999 0.01682799999999994 0.9572430000000003 1.0000\n H H2 1.0 0.999148 0.335308 0.316203 1.0000\n H H3 1.0 0.662044 0.681865 0.6263960000000001 1.0000\n H H4 1.0 0.334738 0.332346 0.349251 1.0000\n H H5 1.0 4.1000000000060865e-05 0.6630089999999997 0.688701 1.0000\n H H6 1.0 0.670001 0.98386 0.042607 1.0000\n O O1 1.0 0.92022 0.19384199999999996 0.860559 1.0000\n O O2 1.0 0.40945199999999987 0.2347689999999999 0.8897580000000003 1.0000\n O O3 1.0 0.922346 0.429221 0.776662 1.0000\n O O4 1.0 0.9034879999999997 0.720979 0.90365 1.0000\n O O5 1.0 0.737307 0.13595699999999994 0.47870100000000015 1.0000\n O O6 1.0 0.9154639999999997 0.015323 0.260211 1.0000\n O O7 1.0 0.418253 0.469485 0.8073600000000001 1.0000\n O O8 1.0 0.5823539999999998 0.338296 0.599199 1.0000\n O O9 1.0 0.9113129999999997 0.36894599999999994 0.405242 1.0000\n O O10 1.0 0.5743719999999997 0.05093699999999999 0.23379200000000003 1.0000\n O O11 1.0 0.260762 0.09316499999999996 0.4409360000000001 1.0000\n O O12 1.0 0.7453389999999998 0.9726829999999997 0.924119 1.0000\n O O13 1.0 0.24721399999999985 0.681769 0.927342 1.0000\n O O14 1.0 0.5858069999999999 0.693114 0.744228 1.0000\n O O15 1.0 0.23858399999999996 0.387228 0.568974 1.0000\n O O16 1.0 0.759362 0.615473 0.434389 1.0000\n O O17 1.0 0.422458 0.297644 0.260995 1.0000\n O O18 1.0 0.7523739999999997 0.325138 0.068514 1.0000\n O O19 1.0 0.256842 0.027106999999999996 0.076389 1.0000\n O O20 1.0 0.737566 0.90412 0.558688 1.0000\n O O21 1.0 0.42801 0.94907 0.765924 1.0000\n O O22 1.0 0.08697699999999992 0.629901 0.598471 1.0000\n O O23 1.0 0.4179359999999998 0.6578549999999997 0.401031 1.0000\n O O24 1.0 0.5978409999999998 0.531138 0.187913 1.0000\n O O25 1.0 0.08663799999999999 0.9819749999999999 0.740253 1.0000\n O O26 1.0 0.268794 0.860945 0.522708 1.0000\n O O27 1.0 0.09656999999999999 0.278271 0.09711200000000003 1.0000\n O O28 1.0 0.06986699999999994 0.5740550000000001 0.224984 1.0000\n O O29 1.0 0.589164 0.765788 0.10961500000000003 1.0000\n O O30 1.0 0.07970800000000003 0.8063569999999999 0.140841 1.0000\n F F1 1.0 0.5008038899999999 0.47219170999999993 0.8143734600000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "cd2d20db-d357-4864-be43-392fe3df5dd9", "mp_id": "mp-1174755", "action_prompt": "Insert a Cd atom in the line between atoms at indices 12 and 25, and the inserted atom must be 0.86 angstrom from atom at 12 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14\n_chemical_formula_sum \"Li8 Mn2 Co4 O14\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Cd\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Cd1\"\n_cell_length_a 3.01693\n_cell_length_b 7.782994629999999\n_cell_length_c 11.13144051\n_cell_angle_alpha 79.73668353\n_cell_angle_beta 83.08501102\n_cell_angle_gamma 82.67460304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.7850639999999998 0.358834 0.06892600000000002 1.0000\n Li Li2 1.0 0.923283 0.789401 0.360675 1.0000\n Li Li3 1.0 0.07580699999999999 0.214646 0.639992 1.0000\n Li Li4 1.0 0.2134549999999999 0.6425760000000001 0.9279300000000003 1.0000\n Li Li5 1.0 0.360623 0.07094399999999998 0.21727600000000002 1.0000\n Li Li6 1.0 0.49369699999999994 0.498739 0.504667 1.0000\n Li Li7 1.0 0.6478349999999999 0.9253159999999999 0.778771 1.0000\n Li Li8 1.0 0.28541799999999995 0.856096 0.5715070000000001 1.0000\n Mn Mn1 1.0 0.9990320000000005 0.9988969999999999 0.998617 1.0000\n Mn Mn2 1.0 0.143927 0.427628 0.287959 1.0000\n Co Co1 1.0 0.42474699999999993 0.289199 0.852977 1.0000\n Co Co2 1.0 0.5699319999999999 0.714253 0.14392100000000002 1.0000\n Co Co3 1.0 0.7243219999999999 0.129014 0.43481200000000003 1.0000\n Co Co4 1.0 0.8502760000000001 0.585197 0.7098200000000001 1.0000\n O O1 1.0 0.363152 0.182375 0.025924 1.0000\n O O2 1.0 0.513846 0.607059 0.314307 1.0000\n O O3 1.0 0.6752249999999997 0.04895499999999999 0.591319 1.0000\n O O4 1.0 0.8368959999999999 0.46651799999999993 0.877631 1.0000\n O O5 1.0 0.9422530000000001 0.886388 0.170533 1.0000\n O O6 1.0 0.09286799999999998 0.3140059999999999 0.4569900000000001 1.0000\n O O7 1.0 0.23767499999999994 0.736771 0.7468640000000001 1.0000\n O O8 1.0 0.20531600000000003 0.539343 0.115578 1.0000\n O O9 1.0 0.3378369999999999 0.9774029999999999 0.39707600000000004 1.0000\n O O10 1.0 0.48196399999999984 0.39981000000000005 0.687693 1.0000\n O O11 1.0 0.6273859999999994 0.8217809999999999 0.9741740000000002 1.0000\n O O12 1.0 0.7707119999999998 0.24648000000000003 0.26502600000000004 1.0000\n O O13 1.0 0.895099 0.663515 0.552521 1.0000\n O O14 1.0 0.02235500000000004 0.10885500000000002 0.826513 1.0000\n Cd Cd1 1.0 0.74477999 0.18081650600000002 0.35993637400000006 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e9b7aeb5-51db-46c6-ab32-438ae891cb39", "mp_id": "mp-1213037", "action_prompt": "Insert a Mo atom in the line between atoms at indices 8 and 10, and the inserted atom must be 6.39 angstrom from atom at 8 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4Li4As4\n_chemical_formula_sum \"K4 Li4 As4\"\n_cell_length_a 4.311587\n_cell_length_b 12.867966\n_cell_length_c 14.594449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.8182900000000002 0.7284090000000001 1.0000\n K K2 1.0 0.4999999999999999 0.8182900000000002 0.271591 1.0000\n K K3 1.0 0.4999999999999999 0.18171 0.228409 1.0000\n K K4 1.0 0.4999999999999999 0.18171 0.771591 1.0000\n Li Li1 1.0 0.4999999999999999 0.431972 0.885611 1.0000\n Li Li2 1.0 0.4999999999999999 0.431972 0.114389 1.0000\n Li Li3 1.0 0.4999999999999999 0.5680280000000001 0.385611 1.0000\n Li Li4 1.0 0.4999999999999999 0.5680280000000001 0.614389 1.0000\n As As1 1.0 0.4999999999999999 0.582572 0.215195 1.0000\n As As2 1.0 0.4999999999999999 0.582572 0.784805 1.0000\n As As3 1.0 0.4999999999999999 0.417428 0.715195 1.0000\n As As4 1.0 0.4999999999999999 0.417428 0.284805 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4Li4As4Mo\n_chemical_formula_sum \"K4 Li4 As4 Mo1\"\n_cell_length_a 4.311587\n_cell_length_b 12.867966\n_cell_length_c 14.594449\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4999999999999999 0.8182900000000002 0.7284090000000001 1.0000\n K K2 1.0 0.4999999999999999 0.8182900000000002 0.271591 1.0000\n K K3 1.0 0.4999999999999999 0.18171 0.228409 1.0000\n K K4 1.0 0.4999999999999999 0.18171 0.771591 1.0000\n Li Li1 1.0 0.4999999999999999 0.431972 0.885611 1.0000\n Li Li2 1.0 0.4999999999999999 0.431972 0.114389 1.0000\n Li Li3 1.0 0.4999999999999999 0.5680280000000001 0.385611 1.0000\n Li Li4 1.0 0.4999999999999999 0.5680280000000001 0.614389 1.0000\n As As1 1.0 0.4999999999999999 0.582572 0.215195 1.0000\n As As2 1.0 0.4999999999999999 0.582572 0.784805 1.0000\n As As3 1.0 0.4999999999999999 0.417428 0.715195 1.0000\n As As4 1.0 0.4999999999999999 0.417428 0.284805 1.0000\n Mo Mo1 1.0 0.4999999999999999 0.443685896 0.635695 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "4420c91f-c2e7-4c98-8e0d-ef09b7c72a31", "mp_id": "mp-2241517", "action_prompt": "Insert a Nd atom in the line between atoms at indices 10 and 12, and the inserted atom must be 1.24 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTlV4O10\n_chemical_formula_sum \"Mg1 Tl1 V4 O10\"\n_cell_length_a 3.80973867\n_cell_length_b 6.39254685\n_cell_length_c 10.30154824\n_cell_angle_alpha 99.21036911\n_cell_angle_beta 90.08400635\n_cell_angle_gamma 107.31590398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9684668300000001 0.9568211199999996 0.38541577 1.0000\n Tl Tl1 1.0 0.51740421 0.04158509999999994 0.61164035 1.0000\n V V1 1.0 0.9088663000000001 0.8180063099999998 0.85953262 1.0000\n V V2 1.0 0.08539004999999998 0.16661597999999997 0.11738042 1.0000\n V V3 1.0 0.21354089 0.42666594999999985 0.86324553 1.0000\n V V4 1.0 0.7827680300000002 0.56305445 0.126249 1.0000\n O O1 1.0 0.8337769299999999 0.6639410899999999 0.29265236 1.0000\n O O2 1.0 0.15450101000000002 0.3075141399999999 0.6991333 1.0000\n O O3 1.0 0.7514736800000004 0.50225307 0.90333866 1.0000\n O O4 1.0 0.24839987000000002 0.49471491999999995 0.08698664 1.0000\n O O5 1.0 0.9360226200000002 0.8697838199999998 0.07741053 1.0000\n O O6 1.0 0.3756778900000001 0.7513088999999998 0.8701562799999999 1.0000\n O O7 1.0 0.6225690200000003 0.24271761999999994 0.11571648 1.0000\n O O8 1.0 0.06738595999999998 0.13453910999999996 0.9231239799999998 1.0000\n O O9 1.0 0.9188810900000001 0.8390558699999998 0.69160778 1.0000\n O O10 1.0 0.09700861 0.19017055 0.2889113 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTlV4O10Nd\n_chemical_formula_sum \"Mg1 Tl1 V4 O10 Nd1\"\n_cell_length_a 3.80973867\n_cell_length_b 6.39254685\n_cell_length_c 10.30154824\n_cell_angle_alpha 99.21036911\n_cell_angle_beta 90.08400635\n_cell_angle_gamma 107.31590398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.9684668300000001 0.9568211199999996 0.38541577 1.0000\n Tl Tl1 1.0 0.51740421 0.04158509999999994 0.61164035 1.0000\n V V1 1.0 0.9088663000000001 0.8180063099999998 0.85953262 1.0000\n V V2 1.0 0.08539004999999998 0.16661597999999997 0.11738042 1.0000\n V V3 1.0 0.21354089 0.42666594999999985 0.86324553 1.0000\n V V4 1.0 0.7827680300000002 0.56305445 0.126249 1.0000\n O O1 1.0 0.8337769299999999 0.6639410899999999 0.29265236 1.0000\n O O2 1.0 0.15450101000000002 0.3075141399999999 0.6991333 1.0000\n O O3 1.0 0.7514736800000004 0.50225307 0.90333866 1.0000\n O O4 1.0 0.24839987000000002 0.49471491999999995 0.08698664 1.0000\n O O5 1.0 0.9360226200000002 0.8697838199999998 0.07741053 1.0000\n O O6 1.0 0.3756778900000001 0.7513088999999998 0.8701562799999999 1.0000\n O O7 1.0 0.6225690200000003 0.24271761999999994 0.11571648 1.0000\n O O8 1.0 0.06738595999999998 0.13453910999999996 0.9231239799999998 1.0000\n O O9 1.0 0.9188810900000001 0.8390558699999998 0.69160778 1.0000\n O O10 1.0 0.09700861 0.19017055 0.2889113 1.0000\n Nd Nd1 1.0 0.8369712824000003 0.6716309007999999 0.0895152102 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "43e7b958-f7d9-4d37-9d79-7f4dd1782652", "mp_id": "mp-1200624", "action_prompt": "Insert a La atom in the line between atoms at indices 38 and 32, and the inserted atom must be 2.29 angstrom from atom at 38 in the cif file.", "input": "data_image0\n_chemical_formula_structural K4V6P8O40\n_chemical_formula_sum \"K4 V6 P8 O40\"\n_cell_length_a 6.274862\n_cell_length_b 11.23261801\n_cell_length_c 12.8555442\n_cell_angle_alpha 106.62234945\n_cell_angle_beta 103.09919050000002\n_cell_angle_gamma 95.97454928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4355339999999999 0.224049 0.570901 1.0000\n K K2 1.0 0.5644659999999999 0.775951 0.42909899999999995 1.0000\n K K3 1.0 0.190416 0.09725799999999996 0.22123499999999993 1.0000\n K K4 1.0 0.809584 0.902742 0.7787649999999999 1.0000\n V V1 1.0 0.38769599999999993 0.16998199999999997 0.8424549999999998 1.0000\n V V2 1.0 0.612304 0.8300180000000001 0.157545 1.0000\n V V3 1.0 0.6664350000000001 0.389625 0.3710959999999999 1.0000\n V V4 1.0 0.3335650000000001 0.610375 0.628904 1.0000\n V V5 1.0 0.034221000000000015 0.38830500000000007 0.093883 1.0000\n V V6 1.0 0.9657789999999998 0.6116949999999999 0.9061169999999998 1.0000\n P P1 1.0 0.17818599999999996 0.447685 0.3655499999999999 1.0000\n P P2 1.0 0.821814 0.552315 0.63445 1.0000\n P P3 1.0 0.8878269999999997 0.2328369999999999 0.8318609999999997 1.0000\n P P4 1.0 0.11217299999999998 0.767163 0.16813899999999998 1.0000\n P P5 1.0 0.529772 0.343846 0.101907 1.0000\n P P6 1.0 0.470228 0.656154 0.898093 1.0000\n P P7 1.0 0.7789569999999999 0.086866 0.401059 1.0000\n P P8 1.0 0.221043 0.913134 0.598941 1.0000\n O O1 1.0 0.354067 0.35991100000000004 0.37368499999999993 1.0000\n O O2 1.0 0.6459329999999999 0.640089 0.626315 1.0000\n O O3 1.0 0.962114 0.36999499999999996 0.36957 1.0000\n O O4 1.0 0.03788599999999994 0.630005 0.6304299999999999 1.0000\n O O5 1.0 0.6835749999999998 0.533235 0.3702519999999999 1.0000\n O O6 1.0 0.316425 0.466765 0.629748 1.0000\n O O7 1.0 0.6236649999999999 0.17537299999999997 0.36843299999999995 1.0000\n O O8 1.0 0.376335 0.824627 0.631567 1.0000\n O O9 1.0 0.561162 0.30446499999999993 0.21034799999999995 1.0000\n O O10 1.0 0.438838 0.695535 0.789652 1.0000\n O O11 1.0 0.745673 0.426282 0.535338 1.0000\n O O12 1.0 0.25432699999999986 0.5737179999999998 0.46466199999999985 1.0000\n O O13 1.0 0.07916500000000004 0.154052 0.847196 1.0000\n O O14 1.0 0.920835 0.845948 0.15280399999999997 1.0000\n O O15 1.0 0.6893499999999999 0.1458839999999999 0.8459419999999997 1.0000\n O O16 1.0 0.31065 0.854116 0.15405799999999997 1.0000\n O O17 1.0 0.4023539999999999 0.3007029999999999 0.8128639999999998 1.0000\n O O18 1.0 0.597646 0.699297 0.187136 1.0000\n O O19 1.0 0.3064829999999998 0.9795409999999998 0.8469699999999997 1.0000\n O O20 1.0 0.693517 0.02045899999999999 0.15302999999999997 1.0000\n O O21 1.0 0.292192 0.048362999999999996 0.693157 1.0000\n O O22 1.0 0.707808 0.951637 0.306843 1.0000\n O O23 1.0 0.4700059999999999 0.21814399999999998 0.003486 1.0000\n O O24 1.0 0.529994 0.781856 0.996514 1.0000\n O O25 1.0 0.9501489999999999 0.361143 0.9358559999999998 1.0000\n O O26 1.0 0.049851 0.638857 0.064144 1.0000\n O O27 1.0 0.14153699999999997 0.4784709999999999 0.254296 1.0000\n O O28 1.0 0.858463 0.521529 0.745704 1.0000\n O O29 1.0 0.7455639999999999 0.425399 0.102759 1.0000\n O O30 1.0 0.25443600000000005 0.574601 0.897241 1.0000\n O O31 1.0 0.0069559999999999934 0.244687 0.094205 1.0000\n O O32 1.0 0.993044 0.7553129999999998 0.9057949999999998 1.0000\n O O33 1.0 0.340607 0.42144 0.09180899999999999 1.0000\n O O34 1.0 0.6593929999999999 0.5785599999999999 0.9081909999999996 1.0000\n O O35 1.0 0.8412169999999998 0.260421 0.723171 1.0000\n O O36 1.0 0.15878299999999995 0.739579 0.27682899999999994 1.0000\n O O37 1.0 0.7410169999999999 0.05840399999999995 0.506722 1.0000\n O O38 1.0 0.2589829999999998 0.9415959999999999 0.4932779999999999 1.0000\n O O39 1.0 0.024128999999999907 0.13565799999999997 0.4181429999999999 1.0000\n O O40 1.0 0.9758709999999999 0.8643419999999999 0.581857 1.0000\n", "output": "data_image0\n_chemical_formula_structural K4V6P8O40La\n_chemical_formula_sum \"K4 V6 P8 O40 La1\"\n_cell_length_a 6.274862\n_cell_length_b 11.23261801\n_cell_length_c 12.8555442\n_cell_angle_alpha 106.62234945\n_cell_angle_beta 103.09919050000002\n_cell_angle_gamma 95.97454928\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.4355339999999999 0.224049 0.570901 1.0000\n K K2 1.0 0.5644659999999999 0.775951 0.42909899999999995 1.0000\n K K3 1.0 0.190416 0.09725799999999996 0.22123499999999993 1.0000\n K K4 1.0 0.809584 0.902742 0.7787649999999999 1.0000\n V V1 1.0 0.38769599999999993 0.16998199999999997 0.8424549999999998 1.0000\n V V2 1.0 0.612304 0.8300180000000001 0.157545 1.0000\n V V3 1.0 0.6664350000000001 0.389625 0.3710959999999999 1.0000\n V V4 1.0 0.3335650000000001 0.610375 0.628904 1.0000\n V V5 1.0 0.034221000000000015 0.38830500000000007 0.093883 1.0000\n V V6 1.0 0.9657789999999998 0.6116949999999999 0.9061169999999998 1.0000\n P P1 1.0 0.17818599999999996 0.447685 0.3655499999999999 1.0000\n P P2 1.0 0.821814 0.552315 0.63445 1.0000\n P P3 1.0 0.8878269999999997 0.2328369999999999 0.8318609999999997 1.0000\n P P4 1.0 0.11217299999999998 0.767163 0.16813899999999998 1.0000\n P P5 1.0 0.529772 0.343846 0.101907 1.0000\n P P6 1.0 0.470228 0.656154 0.898093 1.0000\n P P7 1.0 0.7789569999999999 0.086866 0.401059 1.0000\n P P8 1.0 0.221043 0.913134 0.598941 1.0000\n O O1 1.0 0.354067 0.35991100000000004 0.37368499999999993 1.0000\n O O2 1.0 0.6459329999999999 0.640089 0.626315 1.0000\n O O3 1.0 0.962114 0.36999499999999996 0.36957 1.0000\n O O4 1.0 0.03788599999999994 0.630005 0.6304299999999999 1.0000\n O O5 1.0 0.6835749999999998 0.533235 0.3702519999999999 1.0000\n O O6 1.0 0.316425 0.466765 0.629748 1.0000\n O O7 1.0 0.6236649999999999 0.17537299999999997 0.36843299999999995 1.0000\n O O8 1.0 0.376335 0.824627 0.631567 1.0000\n O O9 1.0 0.561162 0.30446499999999993 0.21034799999999995 1.0000\n O O10 1.0 0.438838 0.695535 0.789652 1.0000\n O O11 1.0 0.745673 0.426282 0.535338 1.0000\n O O12 1.0 0.25432699999999986 0.5737179999999998 0.46466199999999985 1.0000\n O O13 1.0 0.07916500000000004 0.154052 0.847196 1.0000\n O O14 1.0 0.920835 0.845948 0.15280399999999997 1.0000\n O O15 1.0 0.6893499999999999 0.1458839999999999 0.8459419999999997 1.0000\n O O16 1.0 0.31065 0.854116 0.15405799999999997 1.0000\n O O17 1.0 0.4023539999999999 0.3007029999999999 0.8128639999999998 1.0000\n O O18 1.0 0.597646 0.699297 0.187136 1.0000\n O O19 1.0 0.3064829999999998 0.9795409999999998 0.8469699999999997 1.0000\n O O20 1.0 0.693517 0.02045899999999999 0.15302999999999997 1.0000\n O O21 1.0 0.292192 0.048362999999999996 0.693157 1.0000\n O O22 1.0 0.707808 0.951637 0.306843 1.0000\n O O23 1.0 0.4700059999999999 0.21814399999999998 0.003486 1.0000\n O O24 1.0 0.529994 0.781856 0.996514 1.0000\n O O25 1.0 0.9501489999999999 0.361143 0.9358559999999998 1.0000\n O O26 1.0 0.049851 0.638857 0.064144 1.0000\n O O27 1.0 0.14153699999999997 0.4784709999999999 0.254296 1.0000\n O O28 1.0 0.858463 0.521529 0.745704 1.0000\n O O29 1.0 0.7455639999999999 0.425399 0.102759 1.0000\n O O30 1.0 0.25443600000000005 0.574601 0.897241 1.0000\n O O31 1.0 0.0069559999999999934 0.244687 0.094205 1.0000\n O O32 1.0 0.993044 0.7553129999999998 0.9057949999999998 1.0000\n O O33 1.0 0.340607 0.42144 0.09180899999999999 1.0000\n O O34 1.0 0.6593929999999999 0.5785599999999999 0.9081909999999996 1.0000\n O O35 1.0 0.8412169999999998 0.260421 0.723171 1.0000\n O O36 1.0 0.15878299999999995 0.739579 0.27682899999999994 1.0000\n O O37 1.0 0.7410169999999999 0.05840399999999995 0.506722 1.0000\n O O38 1.0 0.2589829999999998 0.9415959999999999 0.4932779999999999 1.0000\n O O39 1.0 0.024128999999999907 0.13565799999999997 0.4181429999999999 1.0000\n O O40 1.0 0.9758709999999999 0.8643419999999999 0.581857 1.0000\n La La1 1.0 0.6293791419999999 0.13115832899999993 0.8228714649999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "10e230ea-6dfa-4f39-8420-3fd9d60cbc68", "mp_id": "mp-2240560", "action_prompt": "Insert a Cu atom in the line between atoms at indices 9 and 5, and the inserted atom must be 0.89 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgTiCo2O6\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgTiCo2O6Cu\n_chemical_formula_sum \"Mg1 Ti1 Co2 O6 Cu1\"\n_cell_length_a 6.73686587\n_cell_length_b 3.0145380700000004\n_cell_length_c 5.8034589599999995\n_cell_angle_alpha 75.93404697\n_cell_angle_beta 104.75206637\n_cell_angle_gamma 89.44645409\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.8272999500000002 0.85453608 0.32294201 1.0000\n Ti Ti1 1.0 0.32688785 0.35915737 0.32558524 1.0000\n Co Co1 1.0 0.013067259999999989 0.04736116000000002 0.93800332 1.0000\n Co Co2 1.0 0.6450171 0.6622148400000001 0.7080021 1.0000\n O O1 1.0 0.02693393 0.39752094 0.2420056 1.0000\n O O2 1.0 0.36013436000000015 0.7414652899999999 0.56510294 1.0000\n O O3 1.0 0.7178735 0.04950377000000004 0.9423850499999998 1.0000\n O O4 1.0 0.29700992 0.96948639 0.08556554 1.0000\n O O5 1.0 0.62982667 0.31084449 0.40859855999999994 1.0000\n O O6 1.0 0.9414424700000003 0.65887068 0.70456265 1.0000\n Cu Cu1 1.0 0.8048350641500001 0.6782804133500002 0.6717896181499999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e3b3ad48-8c73-4b7e-a29d-cd9872bdabd8", "mp_id": "mp-1213576", "action_prompt": "Insert a Np atom in the line between atoms at indices 3 and 5, and the inserted atom must be 2.77 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cu16Ni2Sb6S26N12Np\n_chemical_formula_sum \"Cu16 Ni2 Sb6 S26 N12 Np1\"\n_cell_length_a 12.53861968\n_cell_length_b 12.538619680000002\n_cell_length_c 12.53861968\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 60.00000000000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0 0.08458800000000002 0.084588 0.084588 1.0000\n Cu Cu2 1.0 0.08458800000000002 0.08458800000000001 0.746236 1.0000\n Cu Cu3 1.0 0.08458799999999991 0.7462360000000001 0.084588 1.0000\n Cu Cu4 1.0 0.584588 0.584588 0.584588 1.0000\n Cu Cu5 1.0 0.746236 0.084588 0.084588 1.0000\n Cu Cu6 1.0 0.584588 0.584588 0.246236 1.0000\n Cu Cu7 1.0 0.246236 0.584588 0.584588 1.0000\n Cu Cu8 1.0 0.584588 0.24623600000000004 0.584588 1.0000\n Cu Cu9 1.0 0.9154119999999994 0.9154120000000002 0.915412 1.0000\n Cu Cu10 1.0 0.9154119999999997 0.9154120000000002 0.253764 1.0000\n Cu Cu11 1.0 0.915412 0.253764 0.915412 1.0000\n Cu Cu12 1.0 0.415412 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu13 1.0 0.2537639999999999 0.9154120000000002 0.915412 1.0000\n Cu Cu14 1.0 0.41541199999999995 0.41541200000000006 0.753764 1.0000\n Cu Cu15 1.0 0.753764 0.41541200000000006 0.41541200000000006 1.0000\n Cu Cu16 1.0 0.41541199999999995 0.753764 0.41541200000000006 1.0000\n Ni Ni1 1.0 0.7499999999999999 0.7500000000000001 0.75 1.0000\n Ni Ni2 1.0 0.25 0.25 0.25 1.0000\n Sb Sb1 1.0 0.25 0.7500000000000001 0.75 1.0000\n Sb Sb2 1.0 0.75 0.25 0.25 1.0000\n Sb Sb3 1.0 0.75 0.25000000000000006 0.75 1.0000\n Sb Sb4 1.0 0.24999999999999986 0.7500000000000001 0.25 1.0000\n Sb Sb5 1.0 0.7499999999999999 0.7500000000000001 0.25 1.0000\n Sb Sb6 1.0 0.2499999999999999 0.25000000000000006 0.75 1.0000\n S S1 1.0 0.06081399999999991 0.9391860000000001 0.710207 1.0000\n S S2 1.0 0.939186 0.06081400000000005 0.289793 1.0000\n S S3 1.0 0.7102069999999999 0.289793 0.060814 1.0000\n S S4 1.0 0.7102069999999999 0.060813999999999965 0.939186 1.0000\n S S5 1.0 0.439186 0.560814 0.210207 1.0000\n S S6 1.0 0.28979299999999986 0.710207 0.939186 1.0000\n S S7 1.0 0.28979299999999997 0.9391860000000001 0.060814 1.0000\n S S8 1.0 0.5608139999999998 0.4391860000000001 0.789793 1.0000\n S S9 1.0 0.06081399999999998 0.710207 0.289793 1.0000\n S S10 1.0 0.789793 0.210207 0.560814 1.0000\n S S11 1.0 0.9391859999999999 0.28979299999999997 0.710207 1.0000\n S S12 1.0 0.21020700000000006 0.789793 0.439186 1.0000\n S S13 1.0 0.939186 0.710207 0.060814 1.0000\n S S14 1.0 0.5608139999999996 0.21020700000000023 0.439186 1.0000\n S S15 1.0 0.2897929999999999 0.06081400000000001 0.710207 1.0000\n S S16 1.0 0.210207 0.560814 0.789793 1.0000\n S S17 1.0 0.7102069999999999 0.9391860000000001 0.289793 1.0000\n S S18 1.0 0.7897929999999999 0.4391860000000001 0.210207 1.0000\n S S19 1.0 0.060814000000000035 0.28979299999999997 0.939186 1.0000\n S S20 1.0 0.439186 0.789793 0.560814 1.0000\n S S21 1.0 0.21020699999999987 0.4391860000000001 0.560814 1.0000\n S S22 1.0 0.789793 0.560814 0.439186 1.0000\n S S23 1.0 0.439186 0.210207 0.789793 1.0000\n S S24 1.0 0.5608140000000001 0.789793 0.210207 1.0000\n S S25 1.0 0.0 0.0 0.0 1.0000\n S S26 1.0 0.49999999999999983 0.5 0.49999999999999994 1.0000\n N N1 1.0 0.6454970000000001 0.8545030000000002 0.854503 1.0000\n N N2 1.0 0.8545029999999999 0.6454970000000001 0.645497 1.0000\n N N3 1.0 0.854503 0.645497 0.854503 1.0000\n N N4 1.0 0.3545029999999999 0.14549700000000002 0.354503 1.0000\n N N5 1.0 0.6454969999999997 0.8545030000000002 0.645497 1.0000\n N N6 1.0 0.14549699999999996 0.354503 0.145497 1.0000\n N N7 1.0 0.854503 0.8545030000000002 0.645497 1.0000\n N N8 1.0 0.1454969999999999 0.354503 0.354503 1.0000\n N N9 1.0 0.6454970000000001 0.645497 0.854503 1.0000\n N N10 1.0 0.354503 0.145497 0.145497 1.0000\n N N11 1.0 0.3545029999999999 0.354503 0.145497 1.0000\n N N12 1.0 0.14549699999999996 0.14549700000000002 0.354503 1.0000\n Np Np1 1.0 0.584588 0.584588 0.363982496 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "2a40af65-04e7-48e8-b3cf-1ee804a033b3", "mp_id": "mp-862656", "action_prompt": "Insert a Ta atom in the line between atoms at indices 15 and 10, and the inserted atom must be 2.77 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Er5Al15\n_chemical_formula_sum \"Er5 Al15\"\n_cell_length_a 12.36137364\n_cell_length_b 12.36137364\n_cell_length_c 12.36137266\n_cell_angle_alpha 28.216417780000004\n_cell_angle_beta 28.216417780000004\n_cell_angle_gamma 28.21641792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Er Er2 1.0 0.13126876999999998 0.13126877 0.13126877 1.0000\n Er Er3 1.0 0.86873123 0.86873123 0.86873123 1.0000\n Er Er4 1.0 0.40000105 0.40000104999999997 0.40000105 1.0000\n Er Er5 1.0 0.5999989499999999 0.59999895 0.59999895 1.0000\n Al Al1 1.0 0.12894616000000014 0.63573676 0.63573676 1.0000\n Al Al2 1.0 0.63573676 0.6357367600000001 0.12894616 1.0000\n Al Al3 1.0 0.6357367599999998 0.12894615999999998 0.63573676 1.0000\n Al Al4 1.0 0.3642632400000001 0.8710538399999999 0.36426324 1.0000\n Al Al5 1.0 0.36426324000000004 0.36426324000000004 0.8710538399999999 1.0000\n Al Al6 1.0 0.87105384 0.36426323999999993 0.36426324 1.0000\n Al Al7 1.0 0.4322960099999999 0.88319148 0.88319148 1.0000\n Al Al8 1.0 0.8831914799999997 0.88319148 0.43229600999999995 1.0000\n Al Al9 1.0 0.8831914799999999 0.43229600999999995 0.88319148 1.0000\n Al Al10 1.0 0.11680851999999997 0.56770399 0.11680852 1.0000\n Al Al11 1.0 0.11680852000000001 0.11680852000000003 0.56770399 1.0000\n Al Al12 1.0 0.5677039899999999 0.11680852 0.11680852 1.0000\n Al Al13 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al14 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Al Al15 1.0 0.0 0.5 0.4999999999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Er5Al15Ta\n_chemical_formula_sum \"Er5 Al15 Ta1\"\n_cell_length_a 12.36137364\n_cell_length_b 12.36137364\n_cell_length_c 12.36137266\n_cell_angle_alpha 28.216417780000004\n_cell_angle_beta 28.216417780000004\n_cell_angle_gamma 28.21641792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0 0.0 0.0 0.0 1.0000\n Er Er2 1.0 0.13126876999999998 0.13126877 0.13126877 1.0000\n Er Er3 1.0 0.86873123 0.86873123 0.86873123 1.0000\n Er Er4 1.0 0.40000105 0.40000104999999997 0.40000105 1.0000\n Er Er5 1.0 0.5999989499999999 0.59999895 0.59999895 1.0000\n Al Al1 1.0 0.12894616000000014 0.63573676 0.63573676 1.0000\n Al Al2 1.0 0.63573676 0.6357367600000001 0.12894616 1.0000\n Al Al3 1.0 0.6357367599999998 0.12894615999999998 0.63573676 1.0000\n Al Al4 1.0 0.3642632400000001 0.8710538399999999 0.36426324 1.0000\n Al Al5 1.0 0.36426324000000004 0.36426324000000004 0.8710538399999999 1.0000\n Al Al6 1.0 0.87105384 0.36426323999999993 0.36426324 1.0000\n Al Al7 1.0 0.4322960099999999 0.88319148 0.88319148 1.0000\n Al Al8 1.0 0.8831914799999997 0.88319148 0.43229600999999995 1.0000\n Al Al9 1.0 0.8831914799999999 0.43229600999999995 0.88319148 1.0000\n Al Al10 1.0 0.11680851999999997 0.56770399 0.11680852 1.0000\n Al Al11 1.0 0.11680852000000001 0.11680852000000003 0.56770399 1.0000\n Al Al12 1.0 0.5677039899999999 0.11680852 0.11680852 1.0000\n Al Al13 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Al Al14 1.0 0.49999999999999994 0.0 0.4999999999999999 1.0000\n Al Al15 1.0 0.0 0.5 0.4999999999999999 1.0000\n Ta Ta1 1.0 0.32799720959999995 0.18609584160000006 0.51074058 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "aadeb4fd-2df9-4805-8260-e4bae2f65dcf", "mp_id": "mp-1304002", "action_prompt": "Insert a Pd atom in the line between atoms at indices 23 and 15, and the inserted atom must be 1.13 angstrom from atom at 23 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Ni6Bi2O16Pd\n_chemical_formula_sum \"Li8 Ni6 Bi2 O16 Pd1\"\n_cell_length_a 6.0442901\n_cell_length_b 10.53646859\n_cell_length_c 6.043567809999999\n_cell_angle_alpha 89.93949378\n_cell_angle_beta 119.6129118\n_cell_angle_gamma 73.1877394\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.500053 0.7503709999999999 0.7494130000000001 1.0000\n Li Li2 1.0 0.500116 0.250503 0.249257 1.0000\n Li Li3 1.0 0.998503 0.251009 0.7505700000000001 1.0000\n Li Li4 1.0 0.9998210000000001 0.750354 0.25001500000000004 1.0000\n Li Li5 1.0 0.500635 0.49973 0.500554 1.0000\n Li Li6 1.0 0.5012290000000003 0.9992379999999998 0.0015290000000000002 1.0000\n Li Li7 1.0 0.9997360000000001 0.4996709999999999 0.9996130000000001 1.0000\n Li Li8 1.0 0.999304 0.999208 0.49953200000000003 1.0000\n Ni Ni1 1.0 0.500529 0.749737 0.249961 1.0000\n Ni Ni2 1.0 0.00014400000000002199 0.749786 0.749648 1.0000\n Ni Ni3 1.0 0.499809 0.0006050000000000018 0.500023 1.0000\n Ni Ni4 1.0 0.500374 0.249656 0.750014 1.0000\n Ni Ni5 1.0 0.0001620000000000431 0.24967899999999998 0.24981200000000003 1.0000\n Ni Ni6 1.0 0.49966099999999997 0.500447 0.00012800000000000002 1.0000\n Bi Bi1 1.0 0.0004559999999999961 0.9997 9.000000000000002e-05 1.0000\n Bi Bi2 1.0 0.00042100000000002444 0.49967399999999995 0.500038 1.0000\n O O1 1.0 0.269494 0.12344799999999999 0.6071 1.0000\n O O2 1.0 0.2696200000000001 0.62314 0.10731200000000002 1.0000\n O O3 1.0 0.7291629999999998 0.3772460000000001 0.8933 1.0000\n O O4 1.0 0.7294040000000003 0.8774069999999998 0.39297600000000005 1.0000\n O O5 1.0 0.752488 0.62867 0.61893 1.0000\n O O6 1.0 0.752373 0.128737 0.118926 1.0000\n O O7 1.0 0.25362900000000005 0.8775059999999999 0.373934 1.0000\n O O8 1.0 0.25352700000000006 0.3775359999999999 0.8740110000000002 1.0000\n O O9 1.0 0.7486090000000004 0.8775579999999998 0.8688460000000002 1.0000\n O O10 1.0 0.7484880000000003 0.37756999999999996 0.368873 1.0000\n O O11 1.0 0.2514310000000001 0.622435 0.6310610000000001 1.0000\n O O12 1.0 0.251141 0.12262000000000002 0.130826 1.0000\n O O13 1.0 0.746601 0.622404 0.126099 1.0000\n O O14 1.0 0.7466440000000001 0.122592 0.626232 1.0000\n O O15 1.0 0.24821700000000002 0.8709 0.880678 1.0000\n O O16 1.0 0.248215 0.37086100000000005 0.380699 1.0000\n Pd Pd1 1.0 0.11963392600000004 0.44214700199999996 0.6761792830000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ced004fd-f5da-4902-895f-1cb69b15a01b", "mp_id": "mp-1520242", "action_prompt": "Insert a Mg atom in the line between atoms at indices 3 and 4, and the inserted atom must be 0.73 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural BaNaPrSeO6\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n", "output": "data_image0\n_chemical_formula_structural BaNaPrSeO6Mg\n_chemical_formula_sum \"Ba1 Na1 Pr1 Se1 O6 Mg1\"\n_cell_length_a 5.89468683\n_cell_length_b 5.89468683\n_cell_length_c 5.89468683\n_cell_angle_alpha 59.99999999999999\n_cell_angle_beta 59.99999999999999\n_cell_angle_gamma 59.99999999999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.24999999999999997 0.25 0.25 1.0000\n Na Na1 1.0 0.75 0.75 0.75 1.0000\n Pr Pr1 1.0 0.0 0.0 0.0 1.0000\n Se Se1 1.0 0.49999999999999994 0.49999999999999994 0.49999999999999994 1.0000\n O O1 1.0 0.72039281 0.27960719 0.27960719 1.0000\n O O2 1.0 0.27960719 0.72039281 0.72039281 1.0000\n O O3 1.0 0.7203928099999999 0.2796071900000001 0.72039281 1.0000\n O O4 1.0 0.27960719 0.72039281 0.27960719 1.0000\n O O5 1.0 0.72039281 0.72039281 0.27960719 1.0000\n O O6 1.0 0.2796071899999998 0.2796071900000001 0.72039281 1.0000\n Mg Mg1 1.0 0.5874959455700001 0.41250405442999993 0.41250405442999993 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f20ea9b2-4ebf-49a2-a38e-23b94d249337", "mp_id": "mp-1200098", "action_prompt": "Insert a Rh atom in the line between atoms at indices 43 and 19, and the inserted atom must be 11.33 angstrom from atom at 43 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ir4W4N20Cl4O16\n_chemical_formula_sum \"Ir4 W4 N20 Cl4 O16\"\n_cell_length_a 8.99499\n_cell_length_b 9.214026\n_cell_length_c 12.273695\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.24999999999999994 0.375862 0.648376 1.0000\n Ir Ir2 1.0 0.24999999999999994 0.12413799999999997 0.148376 1.0000\n Ir Ir3 1.0 0.7499999999999997 0.624138 0.351624 1.0000\n Ir Ir4 1.0 0.7499999999999997 0.8758619999999998 0.851624 1.0000\n W W1 1.0 0.24999999999999994 0.818391 0.5439030000000001 1.0000\n W W2 1.0 0.24999999999999994 0.6816089999999998 0.043903 1.0000\n W W3 1.0 0.7499999999999997 0.18160899999999996 0.456097 1.0000\n W W4 1.0 0.7499999999999997 0.31839099999999987 0.9560970000000001 1.0000\n N N1 1.0 0.090176 0.281625 0.608256 1.0000\n N N2 1.0 0.409824 0.21837499999999999 0.10825600000000003 1.0000\n N N3 1.0 0.5901759999999999 0.7183749999999998 0.391744 1.0000\n N N4 1.0 0.9098239999999999 0.781625 0.891744 1.0000\n N N5 1.0 0.9098239999999999 0.7183749999999998 0.391744 1.0000\n N N6 1.0 0.5901759999999999 0.781625 0.891744 1.0000\n N N7 1.0 0.409824 0.281625 0.608256 1.0000\n N N8 1.0 0.090176 0.21837499999999999 0.10825600000000003 1.0000\n N N9 1.0 0.052669 0.594235 0.696861 1.0000\n N N10 1.0 0.447331 0.9057649999999999 0.19686100000000004 1.0000\n N N11 1.0 0.552669 0.4057649999999999 0.303139 1.0000\n N N12 1.0 0.9473309999999999 0.094235 0.803139 1.0000\n N N13 1.0 0.9473309999999999 0.4057649999999999 0.303139 1.0000\n N N14 1.0 0.552669 0.094235 0.803139 1.0000\n N N15 1.0 0.447331 0.594235 0.696861 1.0000\n N N16 1.0 0.052669 0.9057649999999999 0.19686100000000004 1.0000\n N N17 1.0 0.24999999999999994 0.392637 0.791457 1.0000\n N N18 1.0 0.24999999999999994 0.107363 0.291457 1.0000\n N N19 1.0 0.7499999999999997 0.607363 0.208543 1.0000\n N N20 1.0 0.7499999999999997 0.8926369999999999 0.708543 1.0000\n Cl Cl1 1.0 0.24999999999999994 0.551562 0.490391 1.0000\n Cl Cl2 1.0 0.24999999999999994 0.948438 0.990391 1.0000\n Cl Cl3 1.0 0.7499999999999997 0.44843799999999995 0.509609 1.0000\n Cl Cl4 1.0 0.7499999999999997 0.051562 0.009609 1.0000\n O O1 1.0 0.24999999999999994 0.97749 0.621926 1.0000\n O O2 1.0 0.24999999999999994 0.52251 0.121926 1.0000\n O O3 1.0 0.7499999999999997 0.02251 0.3780740000000001 1.0000\n O O4 1.0 0.7499999999999997 0.47749 0.8780740000000002 1.0000\n O O5 1.0 0.08278 0.715703 0.673125 1.0000\n O O6 1.0 0.41721999999999987 0.7842969999999998 0.17312500000000003 1.0000\n O O7 1.0 0.5827799999999999 0.284297 0.326875 1.0000\n O O8 1.0 0.91722 0.215703 0.826875 1.0000\n O O9 1.0 0.91722 0.284297 0.326875 1.0000\n O O10 1.0 0.5827799999999999 0.215703 0.826875 1.0000\n O O11 1.0 0.41721999999999987 0.715703 0.673125 1.0000\n O O12 1.0 0.08278 0.7842969999999998 0.17312500000000003 1.0000\n O O13 1.0 0.24999999999999994 0.8653939999999998 0.405954 1.0000\n O O14 1.0 0.24999999999999994 0.634606 0.905954 1.0000\n O O15 1.0 0.7499999999999997 0.134606 0.594046 1.0000\n O O16 1.0 0.7499999999999997 0.36539399999999983 0.09404600000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ir4W4N20Cl4O16Rh\n_chemical_formula_sum \"Ir4 W4 N20 Cl4 O16 Rh1\"\n_cell_length_a 8.99499\n_cell_length_b 9.214026\n_cell_length_c 12.273695\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0 0.24999999999999994 0.375862 0.648376 1.0000\n Ir Ir2 1.0 0.24999999999999994 0.12413799999999997 0.148376 1.0000\n Ir Ir3 1.0 0.7499999999999997 0.624138 0.351624 1.0000\n Ir Ir4 1.0 0.7499999999999997 0.8758619999999998 0.851624 1.0000\n W W1 1.0 0.24999999999999994 0.818391 0.5439030000000001 1.0000\n W W2 1.0 0.24999999999999994 0.6816089999999998 0.043903 1.0000\n W W3 1.0 0.7499999999999997 0.18160899999999996 0.456097 1.0000\n W W4 1.0 0.7499999999999997 0.31839099999999987 0.9560970000000001 1.0000\n N N1 1.0 0.090176 0.281625 0.608256 1.0000\n N N2 1.0 0.409824 0.21837499999999999 0.10825600000000003 1.0000\n N N3 1.0 0.5901759999999999 0.7183749999999998 0.391744 1.0000\n N N4 1.0 0.9098239999999999 0.781625 0.891744 1.0000\n N N5 1.0 0.9098239999999999 0.7183749999999998 0.391744 1.0000\n N N6 1.0 0.5901759999999999 0.781625 0.891744 1.0000\n N N7 1.0 0.409824 0.281625 0.608256 1.0000\n N N8 1.0 0.090176 0.21837499999999999 0.10825600000000003 1.0000\n N N9 1.0 0.052669 0.594235 0.696861 1.0000\n N N10 1.0 0.447331 0.9057649999999999 0.19686100000000004 1.0000\n N N11 1.0 0.552669 0.4057649999999999 0.303139 1.0000\n N N12 1.0 0.9473309999999999 0.094235 0.803139 1.0000\n N N13 1.0 0.9473309999999999 0.4057649999999999 0.303139 1.0000\n N N14 1.0 0.552669 0.094235 0.803139 1.0000\n N N15 1.0 0.447331 0.594235 0.696861 1.0000\n N N16 1.0 0.052669 0.9057649999999999 0.19686100000000004 1.0000\n N N17 1.0 0.24999999999999994 0.392637 0.791457 1.0000\n N N18 1.0 0.24999999999999994 0.107363 0.291457 1.0000\n N N19 1.0 0.7499999999999997 0.607363 0.208543 1.0000\n N N20 1.0 0.7499999999999997 0.8926369999999999 0.708543 1.0000\n Cl Cl1 1.0 0.24999999999999994 0.551562 0.490391 1.0000\n Cl Cl2 1.0 0.24999999999999994 0.948438 0.990391 1.0000\n Cl Cl3 1.0 0.7499999999999997 0.44843799999999995 0.509609 1.0000\n Cl Cl4 1.0 0.7499999999999997 0.051562 0.009609 1.0000\n O O1 1.0 0.24999999999999994 0.97749 0.621926 1.0000\n O O2 1.0 0.24999999999999994 0.52251 0.121926 1.0000\n O O3 1.0 0.7499999999999997 0.02251 0.3780740000000001 1.0000\n O O4 1.0 0.7499999999999997 0.47749 0.8780740000000002 1.0000\n O O5 1.0 0.08278 0.715703 0.673125 1.0000\n O O6 1.0 0.41721999999999987 0.7842969999999998 0.17312500000000003 1.0000\n O O7 1.0 0.5827799999999999 0.284297 0.326875 1.0000\n O O8 1.0 0.91722 0.215703 0.826875 1.0000\n O O9 1.0 0.91722 0.284297 0.326875 1.0000\n O O10 1.0 0.5827799999999999 0.215703 0.826875 1.0000\n O O11 1.0 0.41721999999999987 0.715703 0.673125 1.0000\n O O12 1.0 0.08278 0.7842969999999998 0.17312500000000003 1.0000\n O O13 1.0 0.24999999999999994 0.8653939999999998 0.405954 1.0000\n O O14 1.0 0.24999999999999994 0.634606 0.905954 1.0000\n O O15 1.0 0.7499999999999997 0.134606 0.594046 1.0000\n O O16 1.0 0.7499999999999997 0.36539399999999983 0.09404600000000002 1.0000\n Rh Rh1 1.0 0.855688594 0.16738157199999998 0.7363575160000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f180901e-a56f-439c-9c90-c06fa27f9600", "mp_id": "mp-23083", "action_prompt": "Insert a Mn atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.01 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural KAs4BrO6\n_chemical_formula_sum \"K1 As4 Br1 O6\"\n_cell_length_a 5.34714576\n_cell_length_b 5.34714576\n_cell_length_c 9.23111\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999706999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.792205 1.0000\n As As2 1.0 0.666667 0.333333 0.792205 1.0000\n As As3 1.0 0.666667 0.333333 0.207795 1.0000\n As As4 1.0 0.333333 0.666667 0.207795 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.315875 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.684125 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.684125 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.684125 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.315875 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.315875 1.0000\n", "output": "data_image0\n_chemical_formula_structural KAs4BrO6Mn\n_chemical_formula_sum \"K1 As4 Br1 O6 Mn1\"\n_cell_length_a 5.34714576\n_cell_length_b 5.34714576\n_cell_length_c 9.23111\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999706999999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.0 0.0 0.4999999999999999 1.0000\n As As1 1.0 0.333333 0.666667 0.792205 1.0000\n As As2 1.0 0.666667 0.333333 0.792205 1.0000\n As As3 1.0 0.666667 0.333333 0.207795 1.0000\n As As4 1.0 0.333333 0.666667 0.207795 1.0000\n Br Br1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.49999999999999994 0.49999999999999994 0.315875 1.0000\n O O2 1.0 0.0 0.49999999999999994 0.684125 1.0000\n O O3 1.0 0.49999999999999994 0.49999999999999994 0.684125 1.0000\n O O4 1.0 0.49999999999999994 0.0 0.684125 1.0000\n O O5 1.0 0.0 0.49999999999999994 0.315875 1.0000\n O O6 1.0 0.49999999999999994 0.0 0.315875 1.0000\n Mn Mn1 1.0 0.18966647699999997 0.5948335229999999 0.41309323 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "58610b1e-eda2-40e7-8983-e22ef5e55c8c", "mp_id": "mp-753980", "action_prompt": "Insert a Es atom in the line between atoms at indices 15 and 1, and the inserted atom must be 2.71 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn2TeWO12\n_chemical_formula_sum \"Li4 Mn2 Te1 W1 O12\"\n_cell_length_a 5.32417188\n_cell_length_b 10.649467770000001\n_cell_length_c 9.35588624\n_cell_angle_alpha 28.504502290000026\n_cell_angle_beta 51.72611864\n_cell_angle_gamma 57.026944220000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.290593 0.005901000000000002 0.278851 1.0000\n Li Li2 1.0 0.28106699999999984 0.4944029999999999 0.2928740000000002 1.0000\n Li Li3 1.0 0.7824830000000002 0.9982619999999999 0.78909 1.0000\n Li Li4 1.0 0.7883580000000002 0.501249 0.782799 1.0000\n Mn Mn1 1.0 0.500491 0.0006859999999999692 0.500999 1.0000\n Mn Mn2 1.0 0.50285 0.499129 0.501476 1.0000\n Te Te1 1.0 0.00046800000000008955 0.501357 0.9993279999999999 1.0000\n W W1 1.0 0.0018869999999999258 0.9989360000000002 0.002215 1.0000\n O O1 1.0 0.37712499999999954 0.30302 0.11985600000000002 1.0000\n O O2 1.0 0.24088000000000004 0.11493499999999998 0.630734 1.0000\n O O3 1.0 0.13258899999999993 0.31551100000000004 0.73404 1.0000\n O O4 1.0 0.8727839999999999 0.19870300000000005 0.226602 1.0000\n O O5 1.0 0.367032 0.802774 0.132878 1.0000\n O O6 1.0 0.729473 0.370762 0.378325 1.0000\n O O7 1.0 0.23147800000000013 0.6280009999999999 0.620601 1.0000\n O O8 1.0 0.631293 0.1870650000000001 0.862111 1.0000\n O O9 1.0 0.12011900000000014 0.823117 0.732799 1.0000\n O O10 1.0 0.863669 0.691943 0.244563 1.0000\n O O11 1.0 0.735829 0.883617 0.365927 1.0000\n O O12 1.0 0.620733 0.6806279999999998 0.8751350000000003 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn2TeWO12Es\n_chemical_formula_sum \"Li4 Mn2 Te1 W1 O12 Es1\"\n_cell_length_a 5.32417188\n_cell_length_b 10.649467770000001\n_cell_length_c 9.35588624\n_cell_angle_alpha 28.504502290000026\n_cell_angle_beta 51.72611864\n_cell_angle_gamma 57.026944220000004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.290593 0.005901000000000002 0.278851 1.0000\n Li Li2 1.0 0.28106699999999984 0.4944029999999999 0.2928740000000002 1.0000\n Li Li3 1.0 0.7824830000000002 0.9982619999999999 0.78909 1.0000\n Li Li4 1.0 0.7883580000000002 0.501249 0.782799 1.0000\n Mn Mn1 1.0 0.500491 0.0006859999999999692 0.500999 1.0000\n Mn Mn2 1.0 0.50285 0.499129 0.501476 1.0000\n Te Te1 1.0 0.00046800000000008955 0.501357 0.9993279999999999 1.0000\n W W1 1.0 0.0018869999999999258 0.9989360000000002 0.002215 1.0000\n O O1 1.0 0.37712499999999954 0.30302 0.11985600000000002 1.0000\n O O2 1.0 0.24088000000000004 0.11493499999999998 0.630734 1.0000\n O O3 1.0 0.13258899999999993 0.31551100000000004 0.73404 1.0000\n O O4 1.0 0.8727839999999999 0.19870300000000005 0.226602 1.0000\n O O5 1.0 0.367032 0.802774 0.132878 1.0000\n O O6 1.0 0.729473 0.370762 0.378325 1.0000\n O O7 1.0 0.23147800000000013 0.6280009999999999 0.620601 1.0000\n O O8 1.0 0.631293 0.1870650000000001 0.862111 1.0000\n O O9 1.0 0.12011900000000014 0.823117 0.732799 1.0000\n O O10 1.0 0.863669 0.691943 0.244563 1.0000\n O O11 1.0 0.735829 0.883617 0.365927 1.0000\n O O12 1.0 0.620733 0.6806279999999998 0.8751350000000003 1.0000\n Es Es1 1.0 0.4046967779999996 0.38591268599999995 0.4938146610000001 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "886c28dd-6717-4b5b-8771-ac2c6588ff30", "mp_id": "mp-759181", "action_prompt": "Insert a Zr atom in the line between atoms at indices 47 and 26, and the inserted atom must be 3.35 angstrom from atom at 47 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li4Mn4P12O36\n_chemical_formula_sum \"Li4 Mn4 P12 O36\"\n_cell_length_a 5.393716\n_cell_length_b 10.304873\n_cell_length_c 11.742108\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.573596 0.03788699999999999 0.8636840000000002 1.0000\n Li Li2 1.0 0.073596 0.46211299999999994 0.13631600000000002 1.0000\n Li Li3 1.0 0.42640399999999995 0.537887 0.636316 1.0000\n Li Li4 1.0 0.926404 0.962113 0.3636840000000001 1.0000\n Mn Mn1 1.0 0.10958099999999998 0.10947799999999998 0.089135 1.0000\n Mn Mn2 1.0 0.609581 0.3905219999999999 0.9108650000000001 1.0000\n Mn Mn3 1.0 0.890419 0.609478 0.41086500000000004 1.0000\n Mn Mn4 1.0 0.390419 0.8905219999999999 0.5891350000000001 1.0000\n P P1 1.0 0.882421 0.076904 0.622538 1.0000\n P P2 1.0 0.37947899999999996 0.139813 0.366016 1.0000\n P P3 1.0 0.092166 0.21476199999999995 0.8170010000000002 1.0000\n P P4 1.0 0.592166 0.285238 0.182999 1.0000\n P P5 1.0 0.879479 0.360187 0.6339840000000001 1.0000\n P P6 1.0 0.382421 0.42309599999999997 0.37746200000000013 1.0000\n P P7 1.0 0.11757899999999998 0.576904 0.8774620000000001 1.0000\n P P8 1.0 0.620521 0.639813 0.133984 1.0000\n P P9 1.0 0.9078339999999999 0.714762 0.6829990000000001 1.0000\n P P10 1.0 0.407834 0.785238 0.317001 1.0000\n P P11 1.0 0.120521 0.860187 0.8660160000000001 1.0000\n P P12 1.0 0.617579 0.923096 0.122538 1.0000\n O O1 1.0 0.015470999999999997 0.9874009999999999 0.541772 1.0000\n O O2 1.0 0.633479 0.036351 0.669015 1.0000\n O O3 1.0 0.4876869999999999 0.040212 0.4446070000000001 1.0000\n O O4 1.0 0.073015 0.095423 0.728565 1.0000\n O O5 1.0 0.138367 0.11721999999999998 0.305527 1.0000\n O O6 1.0 0.593699 0.165989 0.27076900000000004 1.0000\n O O7 1.0 0.340904 0.209376 0.874655 1.0000\n O O8 1.0 0.861234 0.218423 0.890372 1.0000\n O O9 1.0 0.874852 0.22060599999999997 0.568495 1.0000\n O O10 1.0 0.374852 0.279394 0.43150500000000014 1.0000\n O O11 1.0 0.361234 0.281577 0.109628 1.0000\n O O12 1.0 0.8409039999999999 0.2906239999999999 0.125345 1.0000\n O O13 1.0 0.093699 0.334011 0.729231 1.0000\n O O14 1.0 0.638367 0.3827799999999999 0.694473 1.0000\n O O15 1.0 0.573015 0.404577 0.271435 1.0000\n O O16 1.0 0.9876869999999999 0.45978799999999986 0.555393 1.0000\n O O17 1.0 0.133479 0.463649 0.330985 1.0000\n O O18 1.0 0.515471 0.5125989999999999 0.4582280000000001 1.0000\n O O19 1.0 0.984529 0.487401 0.958228 1.0000\n O O20 1.0 0.36652099999999993 0.5363509999999999 0.830985 1.0000\n O O21 1.0 0.512313 0.540212 0.055393 1.0000\n O O22 1.0 0.926985 0.595423 0.771435 1.0000\n O O23 1.0 0.861633 0.61722 0.19447300000000003 1.0000\n O O24 1.0 0.4063009999999999 0.665989 0.22923100000000002 1.0000\n O O25 1.0 0.6590959999999999 0.709376 0.625345 1.0000\n O O26 1.0 0.138766 0.718423 0.6096280000000001 1.0000\n O O27 1.0 0.125148 0.720606 0.931505 1.0000\n O O28 1.0 0.625148 0.779394 0.068495 1.0000\n O O29 1.0 0.638766 0.781577 0.39037200000000005 1.0000\n O O30 1.0 0.159096 0.790624 0.37465500000000007 1.0000\n O O31 1.0 0.906301 0.834011 0.7707690000000001 1.0000\n O O32 1.0 0.361633 0.88278 0.805527 1.0000\n O O33 1.0 0.426985 0.904577 0.228565 1.0000\n O O34 1.0 0.012313 0.959788 0.944607 1.0000\n O O35 1.0 0.866521 0.9636489999999999 0.169015 1.0000\n O O36 1.0 0.48452899999999993 0.012598999999999997 0.041772000000000004 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li4Mn4P12O36Zr\n_chemical_formula_sum \"Li4 Mn4 P12 O36 Zr1\"\n_cell_length_a 5.393716\n_cell_length_b 10.304873\n_cell_length_c 11.742108\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.573596 0.03788699999999999 0.8636840000000002 1.0000\n Li Li2 1.0 0.073596 0.46211299999999994 0.13631600000000002 1.0000\n Li Li3 1.0 0.42640399999999995 0.537887 0.636316 1.0000\n Li Li4 1.0 0.926404 0.962113 0.3636840000000001 1.0000\n Mn Mn1 1.0 0.10958099999999998 0.10947799999999998 0.089135 1.0000\n Mn Mn2 1.0 0.609581 0.3905219999999999 0.9108650000000001 1.0000\n Mn Mn3 1.0 0.890419 0.609478 0.41086500000000004 1.0000\n Mn Mn4 1.0 0.390419 0.8905219999999999 0.5891350000000001 1.0000\n P P1 1.0 0.882421 0.076904 0.622538 1.0000\n P P2 1.0 0.37947899999999996 0.139813 0.366016 1.0000\n P P3 1.0 0.092166 0.21476199999999995 0.8170010000000002 1.0000\n P P4 1.0 0.592166 0.285238 0.182999 1.0000\n P P5 1.0 0.879479 0.360187 0.6339840000000001 1.0000\n P P6 1.0 0.382421 0.42309599999999997 0.37746200000000013 1.0000\n P P7 1.0 0.11757899999999998 0.576904 0.8774620000000001 1.0000\n P P8 1.0 0.620521 0.639813 0.133984 1.0000\n P P9 1.0 0.9078339999999999 0.714762 0.6829990000000001 1.0000\n P P10 1.0 0.407834 0.785238 0.317001 1.0000\n P P11 1.0 0.120521 0.860187 0.8660160000000001 1.0000\n P P12 1.0 0.617579 0.923096 0.122538 1.0000\n O O1 1.0 0.015470999999999997 0.9874009999999999 0.541772 1.0000\n O O2 1.0 0.633479 0.036351 0.669015 1.0000\n O O3 1.0 0.4876869999999999 0.040212 0.4446070000000001 1.0000\n O O4 1.0 0.073015 0.095423 0.728565 1.0000\n O O5 1.0 0.138367 0.11721999999999998 0.305527 1.0000\n O O6 1.0 0.593699 0.165989 0.27076900000000004 1.0000\n O O7 1.0 0.340904 0.209376 0.874655 1.0000\n O O8 1.0 0.861234 0.218423 0.890372 1.0000\n O O9 1.0 0.874852 0.22060599999999997 0.568495 1.0000\n O O10 1.0 0.374852 0.279394 0.43150500000000014 1.0000\n O O11 1.0 0.361234 0.281577 0.109628 1.0000\n O O12 1.0 0.8409039999999999 0.2906239999999999 0.125345 1.0000\n O O13 1.0 0.093699 0.334011 0.729231 1.0000\n O O14 1.0 0.638367 0.3827799999999999 0.694473 1.0000\n O O15 1.0 0.573015 0.404577 0.271435 1.0000\n O O16 1.0 0.9876869999999999 0.45978799999999986 0.555393 1.0000\n O O17 1.0 0.133479 0.463649 0.330985 1.0000\n O O18 1.0 0.515471 0.5125989999999999 0.4582280000000001 1.0000\n O O19 1.0 0.984529 0.487401 0.958228 1.0000\n O O20 1.0 0.36652099999999993 0.5363509999999999 0.830985 1.0000\n O O21 1.0 0.512313 0.540212 0.055393 1.0000\n O O22 1.0 0.926985 0.595423 0.771435 1.0000\n O O23 1.0 0.861633 0.61722 0.19447300000000003 1.0000\n O O24 1.0 0.4063009999999999 0.665989 0.22923100000000002 1.0000\n O O25 1.0 0.6590959999999999 0.709376 0.625345 1.0000\n O O26 1.0 0.138766 0.718423 0.6096280000000001 1.0000\n O O27 1.0 0.125148 0.720606 0.931505 1.0000\n O O28 1.0 0.625148 0.779394 0.068495 1.0000\n O O29 1.0 0.638766 0.781577 0.39037200000000005 1.0000\n O O30 1.0 0.159096 0.790624 0.37465500000000007 1.0000\n O O31 1.0 0.906301 0.834011 0.7707690000000001 1.0000\n O O32 1.0 0.361633 0.88278 0.805527 1.0000\n O O33 1.0 0.426985 0.904577 0.228565 1.0000\n O O34 1.0 0.012313 0.959788 0.944607 1.0000\n O O35 1.0 0.866521 0.9636489999999999 0.169015 1.0000\n O O36 1.0 0.48452899999999993 0.012598999999999997 0.041772000000000004 1.0000\n Zr Zr1 1.0 0.540443288 0.6095286360000001 0.30873068 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "bff1692f-9049-4b92-a1a6-2227b9b3c53d", "mp_id": "mp-1173106", "action_prompt": "Insert a Li atom in the line between atoms at indices 3 and 16, and the inserted atom must be 1.91 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tb8Cu3Te16\n_chemical_formula_sum \"Tb8 Cu3 Te16\"\n_cell_length_a 12.54590591\n_cell_length_b 9.86348697\n_cell_length_c 8.132721389999999\n_cell_angle_alpha 90.14494182\n_cell_angle_beta 90.25875977\n_cell_angle_gamma 50.522835230000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0024509999999999914 0.23883 0.439558 1.0000\n Tb Tb2 1.0 0.2563130000000001 0.23509499999999992 0.057057 1.0000\n Tb Tb3 1.0 0.508264 0.235175 0.4435470000000002 1.0000\n Tb Tb4 1.0 0.24041400000000007 0.7640849999999999 0.945005 1.0000\n Tb Tb5 1.0 0.761891 0.23237699999999992 0.061123 1.0000\n Tb Tb6 1.0 0.49249699999999996 0.765974 0.553799 1.0000\n Tb Tb7 1.0 0.748782 0.7607879999999997 0.9418440000000003 1.0000\n Tb Tb8 1.0 0.9941030000000001 0.7625659999999999 0.55599 1.0000\n Cu Cu1 1.0 0.08688100000000003 0.403321 0.696241 1.0000\n Cu Cu2 1.0 0.508063 0.400279 0.805135 1.0000\n Cu Cu3 1.0 0.66486 0.594917 0.197654 1.0000\n Te Te1 1.0 0.21419199999999994 0.070871 0.751774 1.0000\n Te Te2 1.0 0.18558 0.39363 0.40467800000000015 1.0000\n Te Te3 1.0 0.06712400000000009 0.6113649999999999 0.9136090000000003 1.0000\n Te Te4 1.0 0.46744199999999997 0.065413 0.751125 1.0000\n Te Te5 1.0 0.037165000000000156 0.9246419999999996 0.25105 1.0000\n Te Te6 1.0 0.32321000000000016 0.6117779999999997 0.58796 1.0000\n Te Te7 1.0 0.4215610000000001 0.39374299999999984 0.09743700000000004 1.0000\n Te Te8 1.0 0.280968 0.932652 0.25143 1.0000\n Te Te9 1.0 0.7153239999999998 0.07081599999999996 0.747845 1.0000\n Te Te10 1.0 0.682829 0.389844 0.414245 1.0000\n Te Te11 1.0 0.563052 0.6084369999999997 0.905796 1.0000\n Te Te12 1.0 0.964201 0.071542 0.749498 1.0000\n Te Te13 1.0 0.535243 0.928212 0.24964200000000003 1.0000\n Te Te14 1.0 0.8244840000000002 0.6102149999999996 0.591762 1.0000\n Te Te15 1.0 0.925584 0.3911649999999999 0.090931 1.0000\n Te Te16 1.0 0.7865229999999999 0.929266 0.249266 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tb8Cu3Te16Li\n_chemical_formula_sum \"Tb8 Cu3 Te16 Li1\"\n_cell_length_a 12.54590591\n_cell_length_b 9.86348697\n_cell_length_c 8.132721389999999\n_cell_angle_alpha 90.14494182\n_cell_angle_beta 90.25875977\n_cell_angle_gamma 50.522835230000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0 0.0024509999999999914 0.23883 0.439558 1.0000\n Tb Tb2 1.0 0.2563130000000001 0.23509499999999992 0.057057 1.0000\n Tb Tb3 1.0 0.508264 0.235175 0.4435470000000002 1.0000\n Tb Tb4 1.0 0.24041400000000007 0.7640849999999999 0.945005 1.0000\n Tb Tb5 1.0 0.761891 0.23237699999999992 0.061123 1.0000\n Tb Tb6 1.0 0.49249699999999996 0.765974 0.553799 1.0000\n Tb Tb7 1.0 0.748782 0.7607879999999997 0.9418440000000003 1.0000\n Tb Tb8 1.0 0.9941030000000001 0.7625659999999999 0.55599 1.0000\n Cu Cu1 1.0 0.08688100000000003 0.403321 0.696241 1.0000\n Cu Cu2 1.0 0.508063 0.400279 0.805135 1.0000\n Cu Cu3 1.0 0.66486 0.594917 0.197654 1.0000\n Te Te1 1.0 0.21419199999999994 0.070871 0.751774 1.0000\n Te Te2 1.0 0.18558 0.39363 0.40467800000000015 1.0000\n Te Te3 1.0 0.06712400000000009 0.6113649999999999 0.9136090000000003 1.0000\n Te Te4 1.0 0.46744199999999997 0.065413 0.751125 1.0000\n Te Te5 1.0 0.037165000000000156 0.9246419999999996 0.25105 1.0000\n Te Te6 1.0 0.32321000000000016 0.6117779999999997 0.58796 1.0000\n Te Te7 1.0 0.4215610000000001 0.39374299999999984 0.09743700000000004 1.0000\n Te Te8 1.0 0.280968 0.932652 0.25143 1.0000\n Te Te9 1.0 0.7153239999999998 0.07081599999999996 0.747845 1.0000\n Te Te10 1.0 0.682829 0.389844 0.414245 1.0000\n Te Te11 1.0 0.563052 0.6084369999999997 0.905796 1.0000\n Te Te12 1.0 0.964201 0.071542 0.749498 1.0000\n Te Te13 1.0 0.535243 0.928212 0.24964200000000003 1.0000\n Te Te14 1.0 0.8244840000000002 0.6102149999999996 0.591762 1.0000\n Te Te15 1.0 0.925584 0.3911649999999999 0.090931 1.0000\n Te Te16 1.0 0.7865229999999999 0.929266 0.249266 1.0000\n Li Li1 1.0 0.2910851520000001 0.6708731159999999 0.72649346 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "dfa3b785-b2b9-4925-bc04-48364a68848d", "mp_id": "mp-1931800", "action_prompt": "Insert a Pm atom in the line between atoms at indices 18 and 42, and the inserted atom must be 2.17 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn13Si2Sb2O28\n_chemical_formula_sum \"Mn13 Si2 Sb2 O28\"\n_cell_length_a 5.58741782\n_cell_length_b 8.845506150000002\n_cell_length_c 11.7537536\n_cell_angle_alpha 87.52253614\n_cell_angle_beta 76.10954976\n_cell_angle_gamma 79.00803492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.958837 0.630553 0.683566 1.0000\n Mn Mn2 1.0 0.649007 0.35353 0.148469 1.0000\n Mn Mn3 1.0 0.3572570000000002 0.36567799999999995 0.683328 1.0000\n Mn Mn4 1.0 0.035704 0.3682 0.319083 1.0000\n Mn Mn5 1.0 0.35552100000000003 0.645552 0.850679 1.0000\n Mn Mn6 1.0 0.28599300000000016 0.9981469999999999 0.42845600000000006 1.0000\n Mn Mn7 1.0 0.2038930000000001 0.6436119999999996 0.148968 1.0000\n Mn Mn8 1.0 0.0010080000000000323 0.9994509999999999 0.000901 1.0000\n Mn Mn9 1.0 0.423905 0.000957 0.148648 1.0000\n Mn Mn10 1.0 0.7942530000000002 0.3536599999999998 0.853712 1.0000\n Mn Mn11 1.0 0.636151 0.632558 0.314989 1.0000\n Mn Mn12 1.0 0.578483 0.9987719999999999 0.85158 1.0000\n Mn Mn13 1.0 0.714011 0.0006609999999999999 0.571306 1.0000\n Si Si1 1.0 0.233598 0.317192 0.000429 1.0000\n Si Si2 1.0 0.7711420000000002 0.6824319999999998 0.00049 1.0000\n Sb Sb1 1.0 0.853596 0.999828 0.292273 1.0000\n Sb Sb2 1.0 0.148739 0.997494 0.708294 1.0000\n O O1 1.0 0.703624 0.406751 0.300265 1.0000\n O O2 1.0 0.19167100000000006 0.359484 0.4267699999999999 1.0000\n O O3 1.0 0.936219 0.3487569999999998 0.0009370000000000001 1.0000\n O O4 1.0 0.317517 0.12644199999999994 0.000588 1.0000\n O O5 1.0 0.820531 0.639129 0.5703 1.0000\n O O6 1.0 0.290831 0.5905059999999999 0.7008 1.0000\n O O7 1.0 0.0023880000000000047 0.098588 0.577648 1.0000\n O O8 1.0 0.008045999999999904 0.897559 0.41962600000000005 1.0000\n O O9 1.0 0.6871790000000001 0.8725699999999997 0.000224 1.0000\n O O10 1.0 0.11854500000000011 0.8839029999999997 0.160256 1.0000\n O O11 1.0 0.2853100000000001 0.385975 0.119989 1.0000\n O O12 1.0 0.984943 0.593049 0.298786 1.0000\n O O13 1.0 0.43029799999999996 0.8955229999999996 0.580524 1.0000\n O O14 1.0 0.7226310000000001 0.11386699999999995 0.159406 1.0000\n O O15 1.0 0.6000189999999999 0.615179 0.12134199999999999 1.0000\n O O16 1.0 0.06941599999999999 0.649724 0.998963 1.0000\n O O17 1.0 0.28405500000000006 0.8857389999999997 0.841544 1.0000\n O O18 1.0 0.880208 0.11367799999999996 0.8397499999999999 1.0000\n O O19 1.0 0.575205 0.099634 0.422892 1.0000\n O O20 1.0 0.11435600000000005 0.13693199999999991 0.289195 1.0000\n O O21 1.0 0.88407 0.8620929999999998 0.711194 1.0000\n O O22 1.0 0.40236799999999995 0.384183 0.8793850000000001 1.0000\n O O23 1.0 0.406617 0.134861 0.710859 1.0000\n O O24 1.0 0.6107870000000001 0.35462599999999983 0.569675 1.0000\n O O25 1.0 0.72 0.6133209999999998 0.880932 1.0000\n O O26 1.0 0.585755 0.866499 0.289794 1.0000\n O O27 1.0 0.006392999999999984 0.405539 0.703388 1.0000\n O O28 1.0 0.38094800000000006 0.641539 0.427305 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn13Si2Sb2O28Pm\n_chemical_formula_sum \"Mn13 Si2 Sb2 O28 Pm1\"\n_cell_length_a 5.58741782\n_cell_length_b 8.845506150000002\n_cell_length_c 11.7537536\n_cell_angle_alpha 87.52253614\n_cell_angle_beta 76.10954976\n_cell_angle_gamma 79.00803492\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.958837 0.630553 0.683566 1.0000\n Mn Mn2 1.0 0.649007 0.35353 0.148469 1.0000\n Mn Mn3 1.0 0.3572570000000002 0.36567799999999995 0.683328 1.0000\n Mn Mn4 1.0 0.035704 0.3682 0.319083 1.0000\n Mn Mn5 1.0 0.35552100000000003 0.645552 0.850679 1.0000\n Mn Mn6 1.0 0.28599300000000016 0.9981469999999999 0.42845600000000006 1.0000\n Mn Mn7 1.0 0.2038930000000001 0.6436119999999996 0.148968 1.0000\n Mn Mn8 1.0 0.0010080000000000323 0.9994509999999999 0.000901 1.0000\n Mn Mn9 1.0 0.423905 0.000957 0.148648 1.0000\n Mn Mn10 1.0 0.7942530000000002 0.3536599999999998 0.853712 1.0000\n Mn Mn11 1.0 0.636151 0.632558 0.314989 1.0000\n Mn Mn12 1.0 0.578483 0.9987719999999999 0.85158 1.0000\n Mn Mn13 1.0 0.714011 0.0006609999999999999 0.571306 1.0000\n Si Si1 1.0 0.233598 0.317192 0.000429 1.0000\n Si Si2 1.0 0.7711420000000002 0.6824319999999998 0.00049 1.0000\n Sb Sb1 1.0 0.853596 0.999828 0.292273 1.0000\n Sb Sb2 1.0 0.148739 0.997494 0.708294 1.0000\n O O1 1.0 0.703624 0.406751 0.300265 1.0000\n O O2 1.0 0.19167100000000006 0.359484 0.4267699999999999 1.0000\n O O3 1.0 0.936219 0.3487569999999998 0.0009370000000000001 1.0000\n O O4 1.0 0.317517 0.12644199999999994 0.000588 1.0000\n O O5 1.0 0.820531 0.639129 0.5703 1.0000\n O O6 1.0 0.290831 0.5905059999999999 0.7008 1.0000\n O O7 1.0 0.0023880000000000047 0.098588 0.577648 1.0000\n O O8 1.0 0.008045999999999904 0.897559 0.41962600000000005 1.0000\n O O9 1.0 0.6871790000000001 0.8725699999999997 0.000224 1.0000\n O O10 1.0 0.11854500000000011 0.8839029999999997 0.160256 1.0000\n O O11 1.0 0.2853100000000001 0.385975 0.119989 1.0000\n O O12 1.0 0.984943 0.593049 0.298786 1.0000\n O O13 1.0 0.43029799999999996 0.8955229999999996 0.580524 1.0000\n O O14 1.0 0.7226310000000001 0.11386699999999995 0.159406 1.0000\n O O15 1.0 0.6000189999999999 0.615179 0.12134199999999999 1.0000\n O O16 1.0 0.06941599999999999 0.649724 0.998963 1.0000\n O O17 1.0 0.28405500000000006 0.8857389999999997 0.841544 1.0000\n O O18 1.0 0.880208 0.11367799999999996 0.8397499999999999 1.0000\n O O19 1.0 0.575205 0.099634 0.422892 1.0000\n O O20 1.0 0.11435600000000005 0.13693199999999991 0.289195 1.0000\n O O21 1.0 0.88407 0.8620929999999998 0.711194 1.0000\n O O22 1.0 0.40236799999999995 0.384183 0.8793850000000001 1.0000\n O O23 1.0 0.406617 0.134861 0.710859 1.0000\n O O24 1.0 0.6107870000000001 0.35462599999999983 0.569675 1.0000\n O O25 1.0 0.72 0.6133209999999998 0.880932 1.0000\n O O26 1.0 0.585755 0.866499 0.289794 1.0000\n O O27 1.0 0.006392999999999984 0.405539 0.703388 1.0000\n O O28 1.0 0.38094800000000006 0.641539 0.427305 1.0000\n Pm Pm1 1.0 0.350486852 0.563811045 0.371568672 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "617d2c46-c22e-4054-9f7f-f3ce441ae303", "mp_id": "mp-680561", "action_prompt": "Insert a La atom in the line between atoms at indices 0 and 12, and the inserted atom must be 0.66 angstrom from atom at 0 in the cif file.", "input": "data_image0\n_chemical_formula_structural U10Re6C16\n_chemical_formula_sum \"U10 Re6 C16\"\n_cell_length_a 11.40374963\n_cell_length_b 11.40374963\n_cell_length_c 3.28600681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.49999999999999994 0.0 1.0000\n U U2 1.0 0.27204928 0.54199694 0.4999999999999999 1.0000\n U U3 1.0 0.72795072 0.4580030600000001 0.4999999999999999 1.0000\n U U4 1.0 0.54199694 0.72795072 0.4999999999999999 1.0000\n U U5 1.0 0.7720492800000001 0.9580030600000002 0.4999999999999999 1.0000\n U U6 1.0 0.22795072 0.04199694000000002 0.4999999999999999 1.0000\n U U7 1.0 0.9580030600000002 0.22795072 0.4999999999999999 1.0000\n U U8 1.0 0.4580030600000001 0.27204928 0.4999999999999999 1.0000\n U U9 1.0 0.49999999999999994 0.0 0.0 1.0000\n U U10 1.0 0.04199694000000002 0.7720492800000001 0.4999999999999999 1.0000\n Re Re1 1.0 0.20550809 0.29449191 0.0 1.0000\n Re Re2 1.0 0.7055080900000003 0.20550809 0.0 1.0000\n Re Re3 1.0 0.29449191 0.79449191 0.0 1.0000\n Re Re4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Re Re5 1.0 0.79449191 0.7055080900000003 0.0 1.0000\n Re Re6 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.34779372 0.40203236 0.0 1.0000\n C C2 1.0 0.6188567900000002 0.11885679000000003 0.4999999999999999 1.0000\n C C3 1.0 0.9020323600000001 0.8477937200000001 0.0 1.0000\n C C4 1.0 0.6509462600000001 0.8490537400000001 0.0 1.0000\n C C5 1.0 0.34905374 0.15094626 0.0 1.0000\n C C6 1.0 0.11885679000000003 0.3811432100000001 0.4999999999999999 1.0000\n C C7 1.0 0.15220628 0.9020323600000001 0.0 1.0000\n C C8 1.0 0.8490537400000001 0.34905374 0.0 1.0000\n C C9 1.0 0.6522062800000001 0.59796764 0.0 1.0000\n C C10 1.0 0.59796764 0.34779372 0.0 1.0000\n C C11 1.0 0.88114321 0.6188567900000002 0.4999999999999999 1.0000\n C C12 1.0 0.8477937200000001 0.09796764 0.0 1.0000\n C C13 1.0 0.3811432100000001 0.88114321 0.4999999999999999 1.0000\n C C14 1.0 0.15094626 0.6509462600000001 0.0 1.0000\n C C15 1.0 0.09796764 0.15220628 0.0 1.0000\n C C16 1.0 0.40203236 0.6522062800000001 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural U10Re6C16La\n_chemical_formula_sum \"U10 Re6 C16 La1\"\n_cell_length_a 11.40374963\n_cell_length_b 11.40374963\n_cell_length_c 3.28600681\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0 0.0 0.49999999999999994 0.0 1.0000\n U U2 1.0 0.27204928 0.54199694 0.4999999999999999 1.0000\n U U3 1.0 0.72795072 0.4580030600000001 0.4999999999999999 1.0000\n U U4 1.0 0.54199694 0.72795072 0.4999999999999999 1.0000\n U U5 1.0 0.7720492800000001 0.9580030600000002 0.4999999999999999 1.0000\n U U6 1.0 0.22795072 0.04199694000000002 0.4999999999999999 1.0000\n U U7 1.0 0.9580030600000002 0.22795072 0.4999999999999999 1.0000\n U U8 1.0 0.4580030600000001 0.27204928 0.4999999999999999 1.0000\n U U9 1.0 0.49999999999999994 0.0 0.0 1.0000\n U U10 1.0 0.04199694000000002 0.7720492800000001 0.4999999999999999 1.0000\n Re Re1 1.0 0.20550809 0.29449191 0.0 1.0000\n Re Re2 1.0 0.7055080900000003 0.20550809 0.0 1.0000\n Re Re3 1.0 0.29449191 0.79449191 0.0 1.0000\n Re Re4 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Re Re5 1.0 0.79449191 0.7055080900000003 0.0 1.0000\n Re Re6 1.0 0.0 0.0 0.0 1.0000\n C C1 1.0 0.34779372 0.40203236 0.0 1.0000\n C C2 1.0 0.6188567900000002 0.11885679000000003 0.4999999999999999 1.0000\n C C3 1.0 0.9020323600000001 0.8477937200000001 0.0 1.0000\n C C4 1.0 0.6509462600000001 0.8490537400000001 0.0 1.0000\n C C5 1.0 0.34905374 0.15094626 0.0 1.0000\n C C6 1.0 0.11885679000000003 0.3811432100000001 0.4999999999999999 1.0000\n C C7 1.0 0.15220628 0.9020323600000001 0.0 1.0000\n C C8 1.0 0.8490537400000001 0.34905374 0.0 1.0000\n C C9 1.0 0.6522062800000001 0.59796764 0.0 1.0000\n C C10 1.0 0.59796764 0.34779372 0.0 1.0000\n C C11 1.0 0.88114321 0.6188567900000002 0.4999999999999999 1.0000\n C C12 1.0 0.8477937200000001 0.09796764 0.0 1.0000\n C C13 1.0 0.3811432100000001 0.88114321 0.4999999999999999 1.0000\n C C14 1.0 0.15094626 0.6509462600000001 0.0 1.0000\n C C15 1.0 0.09796764 0.15220628 0.0 1.0000\n C C16 1.0 0.40203236 0.6522062800000001 0.0 1.0000\n La La1 1.0 0.04063988358000001 0.54063988358 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "d8330046-9bcb-4c70-a35a-4fefdeb3211b", "mp_id": "mp-1233814", "action_prompt": "Insert a Pu atom in the line between atoms at indices 15 and 25, and the inserted atom must be 1.25 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural MgCr8P4O20\n_chemical_formula_sum \"Mg1 Cr8 P4 O20\"\n_cell_length_a 7.93919664\n_cell_length_b 6.62347725\n_cell_length_c 7.59254375\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.64773219\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7593874899999997 0.25 0.09847681 1.0000\n Cr Cr1 1.0 0.01848134 0.98639549 0.9979223299999996 1.0000\n Cr Cr2 1.0 0.01848134 0.51360451 0.9979223299999996 1.0000\n Cr Cr3 1.0 0.1680260899999999 0.25 0.72723048 1.0000\n Cr Cr4 1.0 0.33840338999999986 0.7499999999999998 0.22239843999999998 1.0000\n Cr Cr5 1.0 0.4781616699999998 0.99261751 0.51217605 1.0000\n Cr Cr6 1.0 0.4781616699999998 0.50738249 0.51217605 1.0000\n Cr Cr7 1.0 0.6500622599999997 0.25 0.7638752399999996 1.0000\n Cr Cr8 1.0 0.81974868 0.7499999999999998 0.29376272999999986 1.0000\n P P1 1.0 0.10509516999999996 0.7499999999999998 0.62388249 1.0000\n P P2 1.0 0.36414732 0.25 0.1422555899999999 1.0000\n P P3 1.0 0.6062495 0.7499999999999998 0.88206793 1.0000\n P P4 1.0 0.9078485299999997 0.25 0.38772344 1.0000\n O O1 1.0 0.07110942 0.25 0.49034778 1.0000\n O O2 1.0 0.10945099999999996 0.7499999999999998 0.12516685 1.0000\n O O3 1.0 0.12868068 0.93994753 0.7490191499999996 1.0000\n O O4 1.0 0.12868068 0.56005247 0.7490191499999996 1.0000\n O O5 1.0 0.22199825999999992 0.25 0.00041732999999999983 1.0000\n O O6 1.0 0.25306048 0.7499999999999998 0.49188317 1.0000\n O O7 1.0 0.35127627999999983 0.06026602 0.26216342 1.0000\n O O8 1.0 0.35127627999999983 0.43973397999999997 0.26216342 1.0000\n O O9 1.0 0.40491728 0.25 0.64103647 1.0000\n O O10 1.0 0.44180129999999984 0.7499999999999998 0.9863224999999997 1.0000\n O O11 1.0 0.53249026 0.25 0.04567545 1.0000\n O O12 1.0 0.55906682 0.7499999999999998 0.3710106899999998 1.0000\n O O13 1.0 0.6143146299999996 0.56266202 0.75646461 1.0000\n O O14 1.0 0.6143146299999996 0.93733798 0.75646461 1.0000\n O O15 1.0 0.74119794 0.25 0.48639818999999984 1.0000\n O O16 1.0 0.76166966 0.7499999999999998 0.01180174 1.0000\n O O17 1.0 0.8983748999999996 0.06720985 0.25036308 1.0000\n O O18 1.0 0.8983748999999996 0.43279015 0.25036308 1.0000\n O O19 1.0 0.8987597299999996 0.25 0.8871732099999997 1.0000\n O O20 1.0 0.9319303999999997 0.7499999999999998 0.53719517 1.0000\n", "output": "data_image0\n_chemical_formula_structural MgCr8P4O20Pu\n_chemical_formula_sum \"Mg1 Cr8 P4 O20 Pu1\"\n_cell_length_a 7.93919664\n_cell_length_b 6.62347725\n_cell_length_c 7.59254375\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.64773219\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.7593874899999997 0.25 0.09847681 1.0000\n Cr Cr1 1.0 0.01848134 0.98639549 0.9979223299999996 1.0000\n Cr Cr2 1.0 0.01848134 0.51360451 0.9979223299999996 1.0000\n Cr Cr3 1.0 0.1680260899999999 0.25 0.72723048 1.0000\n Cr Cr4 1.0 0.33840338999999986 0.7499999999999998 0.22239843999999998 1.0000\n Cr Cr5 1.0 0.4781616699999998 0.99261751 0.51217605 1.0000\n Cr Cr6 1.0 0.4781616699999998 0.50738249 0.51217605 1.0000\n Cr Cr7 1.0 0.6500622599999997 0.25 0.7638752399999996 1.0000\n Cr Cr8 1.0 0.81974868 0.7499999999999998 0.29376272999999986 1.0000\n P P1 1.0 0.10509516999999996 0.7499999999999998 0.62388249 1.0000\n P P2 1.0 0.36414732 0.25 0.1422555899999999 1.0000\n P P3 1.0 0.6062495 0.7499999999999998 0.88206793 1.0000\n P P4 1.0 0.9078485299999997 0.25 0.38772344 1.0000\n O O1 1.0 0.07110942 0.25 0.49034778 1.0000\n O O2 1.0 0.10945099999999996 0.7499999999999998 0.12516685 1.0000\n O O3 1.0 0.12868068 0.93994753 0.7490191499999996 1.0000\n O O4 1.0 0.12868068 0.56005247 0.7490191499999996 1.0000\n O O5 1.0 0.22199825999999992 0.25 0.00041732999999999983 1.0000\n O O6 1.0 0.25306048 0.7499999999999998 0.49188317 1.0000\n O O7 1.0 0.35127627999999983 0.06026602 0.26216342 1.0000\n O O8 1.0 0.35127627999999983 0.43973397999999997 0.26216342 1.0000\n O O9 1.0 0.40491728 0.25 0.64103647 1.0000\n O O10 1.0 0.44180129999999984 0.7499999999999998 0.9863224999999997 1.0000\n O O11 1.0 0.53249026 0.25 0.04567545 1.0000\n O O12 1.0 0.55906682 0.7499999999999998 0.3710106899999998 1.0000\n O O13 1.0 0.6143146299999996 0.56266202 0.75646461 1.0000\n O O14 1.0 0.6143146299999996 0.93733798 0.75646461 1.0000\n O O15 1.0 0.74119794 0.25 0.48639818999999984 1.0000\n O O16 1.0 0.76166966 0.7499999999999998 0.01180174 1.0000\n O O17 1.0 0.8983748999999996 0.06720985 0.25036308 1.0000\n O O18 1.0 0.8983748999999996 0.43279015 0.25036308 1.0000\n O O19 1.0 0.8987597299999996 0.25 0.8871732099999997 1.0000\n O O20 1.0 0.9319303999999997 0.7499999999999998 0.53719517 1.0000\n Pu Pu1 1.0 0.2607731143999999 0.83732587128 0.7510443151199997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "1de253b1-47e9-4ea3-bfa4-9540eb87e3f3", "mp_id": "mp-758465", "action_prompt": "Insert a Ho atom in the line between atoms at indices 24 and 15, and the inserted atom must be 3.25 angstrom from atom at 24 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li8Fe4Si4O16\n_chemical_formula_sum \"Li8 Fe4 Si4 O16\"\n_cell_length_a 5.036854\n_cell_length_b 6.341048\n_cell_length_c 10.98591249\n_cell_angle_alpha 87.58882018000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31125 0.005372000000000001 0.584905 1.0000\n Li Li2 1.0 0.18875 0.005372000000000002 0.08490499999999998 1.0000\n Li Li3 1.0 0.8082459999999999 0.777568 0.674231 1.0000\n Li Li4 1.0 0.691754 0.777568 0.174231 1.0000\n Li Li5 1.0 0.308246 0.222432 0.8257689999999999 1.0000\n Li Li6 1.0 0.191754 0.222432 0.325769 1.0000\n Li Li7 1.0 0.8112499999999999 0.9946279999999998 0.9150949999999998 1.0000\n Li Li8 1.0 0.68875 0.9946279999999998 0.415095 1.0000\n Fe Fe1 1.0 0.791866 0.48093199999999997 0.906398 1.0000\n Fe Fe2 1.0 0.708134 0.48093199999999997 0.406398 1.0000\n Fe Fe3 1.0 0.291866 0.519068 0.593602 1.0000\n Fe Fe4 1.0 0.208134 0.519068 0.093602 1.0000\n Si Si1 1.0 0.313128 0.7555919999999999 0.8388899999999999 1.0000\n Si Si2 1.0 0.186872 0.7555919999999999 0.33889 1.0000\n Si Si3 1.0 0.8131279999999999 0.244408 0.66111 1.0000\n Si Si4 1.0 0.686872 0.244408 0.16110999999999995 1.0000\n O O1 1.0 0.200857 0.956674 0.909704 1.0000\n O O2 1.0 0.299143 0.956674 0.409704 1.0000\n O O3 1.0 0.64147 0.753372 0.8386249999999998 1.0000\n O O4 1.0 0.85853 0.753372 0.338625 1.0000\n O O5 1.0 0.205543 0.758142 0.695902 1.0000\n O O6 1.0 0.294457 0.758142 0.19590199999999997 1.0000\n O O7 1.0 0.215145 0.523052 0.9060469999999998 1.0000\n O O8 1.0 0.284855 0.523052 0.40604699999999994 1.0000\n O O9 1.0 0.715145 0.4769479999999999 0.593953 1.0000\n O O10 1.0 0.7848549999999999 0.4769479999999999 0.09395299999999997 1.0000\n O O11 1.0 0.705543 0.241858 0.804098 1.0000\n O O12 1.0 0.7944569999999999 0.241858 0.304098 1.0000\n O O13 1.0 0.14147 0.246628 0.6613749999999999 1.0000\n O O14 1.0 0.35853 0.246628 0.161375 1.0000\n O O15 1.0 0.700857 0.043326 0.590296 1.0000\n O O16 1.0 0.799143 0.043326 0.090296 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li8Fe4Si4O16Ho\n_chemical_formula_sum \"Li8 Fe4 Si4 O16 Ho1\"\n_cell_length_a 5.036854\n_cell_length_b 6.341048\n_cell_length_c 10.98591249\n_cell_angle_alpha 87.58882018000001\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.31125 0.005372000000000001 0.584905 1.0000\n Li Li2 1.0 0.18875 0.005372000000000002 0.08490499999999998 1.0000\n Li Li3 1.0 0.8082459999999999 0.777568 0.674231 1.0000\n Li Li4 1.0 0.691754 0.777568 0.174231 1.0000\n Li Li5 1.0 0.308246 0.222432 0.8257689999999999 1.0000\n Li Li6 1.0 0.191754 0.222432 0.325769 1.0000\n Li Li7 1.0 0.8112499999999999 0.9946279999999998 0.9150949999999998 1.0000\n Li Li8 1.0 0.68875 0.9946279999999998 0.415095 1.0000\n Fe Fe1 1.0 0.791866 0.48093199999999997 0.906398 1.0000\n Fe Fe2 1.0 0.708134 0.48093199999999997 0.406398 1.0000\n Fe Fe3 1.0 0.291866 0.519068 0.593602 1.0000\n Fe Fe4 1.0 0.208134 0.519068 0.093602 1.0000\n Si Si1 1.0 0.313128 0.7555919999999999 0.8388899999999999 1.0000\n Si Si2 1.0 0.186872 0.7555919999999999 0.33889 1.0000\n Si Si3 1.0 0.8131279999999999 0.244408 0.66111 1.0000\n Si Si4 1.0 0.686872 0.244408 0.16110999999999995 1.0000\n O O1 1.0 0.200857 0.956674 0.909704 1.0000\n O O2 1.0 0.299143 0.956674 0.409704 1.0000\n O O3 1.0 0.64147 0.753372 0.8386249999999998 1.0000\n O O4 1.0 0.85853 0.753372 0.338625 1.0000\n O O5 1.0 0.205543 0.758142 0.695902 1.0000\n O O6 1.0 0.294457 0.758142 0.19590199999999997 1.0000\n O O7 1.0 0.215145 0.523052 0.9060469999999998 1.0000\n O O8 1.0 0.284855 0.523052 0.40604699999999994 1.0000\n O O9 1.0 0.715145 0.4769479999999999 0.593953 1.0000\n O O10 1.0 0.7848549999999999 0.4769479999999999 0.09395299999999997 1.0000\n O O11 1.0 0.705543 0.241858 0.804098 1.0000\n O O12 1.0 0.7944569999999999 0.241858 0.304098 1.0000\n O O13 1.0 0.14147 0.246628 0.6613749999999999 1.0000\n O O14 1.0 0.35853 0.246628 0.161375 1.0000\n O O15 1.0 0.700857 0.043326 0.590296 1.0000\n O O16 1.0 0.799143 0.043326 0.090296 1.0000\n Ho Ho1 1.0 0.6969089150000001 0.32695969999999996 0.3147692649999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c1ed83c8-fc02-4753-bf91-fd7fb79bc2ab", "mp_id": "mp-25285", "action_prompt": "Insert a Cs atom in the line between atoms at indices 11 and 0, and the inserted atom must be 2.38 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mn4Ni2O12\n_chemical_formula_sum \"Mn4 Ni2 O12\"\n_cell_length_a 5.01128075\n_cell_length_b 5.01128075\n_cell_length_c 10.013213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.047743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333386 0.666614 0.0 1.0000\n Mn Mn2 1.0 0.16661399999999998 0.833386 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.666614 0.333386 0.0 1.0000\n Mn Mn4 1.0 0.8333859999999998 0.166614 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.500182 0.172558 0.5955460000000001 1.0000\n O O2 1.0 0.4998179999999999 0.827442 0.4044539999999999 1.0000\n O O3 1.0 0.999818 0.327442 0.095546 1.0000\n O O4 1.0 0.672558 0.00018200000000000003 0.904454 1.0000\n O O5 1.0 0.327561 0.327561 0.9045420000000001 1.0000\n O O6 1.0 0.172439 0.172439 0.40454200000000007 1.0000\n O O7 1.0 0.1725579999999999 0.500182 0.5955460000000001 1.0000\n O O8 1.0 0.827442 0.49981800000000004 0.4044539999999999 1.0000\n O O9 1.0 0.3274419999999999 0.9998180000000001 0.095546 1.0000\n O O10 1.0 0.672439 0.672439 0.095458 1.0000\n O O11 1.0 0.827561 0.827561 0.595458 1.0000\n O O12 1.0 0.00018199999999997754 0.672558 0.904454 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mn4Ni2O12Cs\n_chemical_formula_sum \"Mn4 Ni2 O12 Cs1\"\n_cell_length_a 5.01128075\n_cell_length_b 5.01128075\n_cell_length_c 10.013213\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.047743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0 0.333386 0.666614 0.0 1.0000\n Mn Mn2 1.0 0.16661399999999998 0.833386 0.49999999999999994 1.0000\n Mn Mn3 1.0 0.666614 0.333386 0.0 1.0000\n Mn Mn4 1.0 0.8333859999999998 0.166614 0.49999999999999994 1.0000\n Ni Ni1 1.0 0.0 0.0 0.0 1.0000\n Ni Ni2 1.0 0.4999999999999999 0.4999999999999999 0.49999999999999994 1.0000\n O O1 1.0 0.500182 0.172558 0.5955460000000001 1.0000\n O O2 1.0 0.4998179999999999 0.827442 0.4044539999999999 1.0000\n O O3 1.0 0.999818 0.327442 0.095546 1.0000\n O O4 1.0 0.672558 0.00018200000000000003 0.904454 1.0000\n O O5 1.0 0.327561 0.327561 0.9045420000000001 1.0000\n O O6 1.0 0.172439 0.172439 0.40454200000000007 1.0000\n O O7 1.0 0.1725579999999999 0.500182 0.5955460000000001 1.0000\n O O8 1.0 0.827442 0.49981800000000004 0.4044539999999999 1.0000\n O O9 1.0 0.3274419999999999 0.9998180000000001 0.095546 1.0000\n O O10 1.0 0.672439 0.672439 0.095458 1.0000\n O O11 1.0 0.827561 0.827561 0.595458 1.0000\n O O12 1.0 0.00018199999999997754 0.672558 0.904454 1.0000\n Cs Cs1 1.0 0.255648599 0.42792747500000006 0.195393786 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f67e2e2b-1750-4ebf-95db-b8152f803586", "mp_id": "mp-1191005", "action_prompt": "Insert a Cu atom in the line between atoms at indices 10 and 1, and the inserted atom must be 4.77 angstrom from atom at 10 in the cif file.", "input": "data_image0\n_chemical_formula_structural La2Br6O14\n_chemical_formula_sum \"La2 Br6 O14\"\n_cell_length_a 6.957924\n_cell_length_b 7.62667087\n_cell_length_c 7.97220483\n_cell_angle_alpha 83.96742581\n_cell_angle_beta 74.98027024000001\n_cell_angle_gamma 89.21936135000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.190202 0.7271459999999996 0.232812 1.0000\n La La2 1.0 0.809798 0.2728539999999998 0.767188 1.0000\n Br Br1 1.0 0.656391 0.49201599999999984 0.2433230000000001 1.0000\n Br Br2 1.0 0.34360900000000005 0.507984 0.756677 1.0000\n Br Br3 1.0 0.695196 0.9568409999999997 0.285977 1.0000\n Br Br4 1.0 0.304804 0.04315899999999999 0.7140230000000001 1.0000\n Br Br5 1.0 0.173532 0.21171299999999993 0.295164 1.0000\n Br Br6 1.0 0.8264679999999999 0.7882869999999996 0.704836 1.0000\n O O1 1.0 0.46630699999999997 0.9253479999999996 0.988449 1.0000\n O O2 1.0 0.533693 0.07465199999999997 0.011551000000000002 1.0000\n O O3 1.0 0.4743239999999999 0.82264 0.327352 1.0000\n O O4 1.0 0.5256760000000001 0.1773599999999999 0.672648 1.0000\n O O5 1.0 0.2821530000000001 0.6138729999999997 0.941697 1.0000\n O O6 1.0 0.717847 0.38612699999999983 0.058303 1.0000\n O O7 1.0 0.30418300000000004 0.4411289999999998 0.304122 1.0000\n O O8 1.0 0.695817 0.558871 0.695878 1.0000\n O O9 1.0 0.06157200000000001 0.03821799999999998 0.205235 1.0000\n O O10 1.0 0.938428 0.9617819999999997 0.794765 1.0000\n O O11 1.0 0.874947 0.593924 0.248197 1.0000\n O O12 1.0 0.12505299999999994 0.40607599999999994 0.7518030000000001 1.0000\n O O13 1.0 0.03377900000000001 0.757816 0.53842 1.0000\n O O14 1.0 0.9662209999999999 0.242184 0.4615800000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural La2Br6O14Cu\n_chemical_formula_sum \"La2 Br6 O14 Cu1\"\n_cell_length_a 6.957924\n_cell_length_b 7.62667087\n_cell_length_c 7.97220483\n_cell_angle_alpha 83.96742581\n_cell_angle_beta 74.98027024000001\n_cell_angle_gamma 89.21936135000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.190202 0.7271459999999996 0.232812 1.0000\n La La2 1.0 0.809798 0.2728539999999998 0.767188 1.0000\n Br Br1 1.0 0.656391 0.49201599999999984 0.2433230000000001 1.0000\n Br Br2 1.0 0.34360900000000005 0.507984 0.756677 1.0000\n Br Br3 1.0 0.695196 0.9568409999999997 0.285977 1.0000\n Br Br4 1.0 0.304804 0.04315899999999999 0.7140230000000001 1.0000\n Br Br5 1.0 0.173532 0.21171299999999993 0.295164 1.0000\n Br Br6 1.0 0.8264679999999999 0.7882869999999996 0.704836 1.0000\n O O1 1.0 0.46630699999999997 0.9253479999999996 0.988449 1.0000\n O O2 1.0 0.533693 0.07465199999999997 0.011551000000000002 1.0000\n O O3 1.0 0.4743239999999999 0.82264 0.327352 1.0000\n O O4 1.0 0.5256760000000001 0.1773599999999999 0.672648 1.0000\n O O5 1.0 0.2821530000000001 0.6138729999999997 0.941697 1.0000\n O O6 1.0 0.717847 0.38612699999999983 0.058303 1.0000\n O O7 1.0 0.30418300000000004 0.4411289999999998 0.304122 1.0000\n O O8 1.0 0.695817 0.558871 0.695878 1.0000\n O O9 1.0 0.06157200000000001 0.03821799999999998 0.205235 1.0000\n O O10 1.0 0.938428 0.9617819999999997 0.794765 1.0000\n O O11 1.0 0.874947 0.593924 0.248197 1.0000\n O O12 1.0 0.12505299999999994 0.40607599999999994 0.7518030000000001 1.0000\n O O13 1.0 0.03377900000000001 0.757816 0.53842 1.0000\n O O14 1.0 0.9662209999999999 0.242184 0.4615800000000001 1.0000\n Cu Cu1 1.0 0.7400194080000001 0.3872094879999999 0.675702112 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "50016270-892f-429f-b2dc-f4d81a58ca8e", "mp_id": "mp-26228", "action_prompt": "Insert a Se atom in the line between atoms at indices 32 and 26, and the inserted atom must be 6.60 angstrom from atom at 32 in the cif file.", "input": "data_image0\n_chemical_formula_structural V4P8O28\n_chemical_formula_sum \"V4 P8 O28\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n", "output": "data_image0\n_chemical_formula_structural V4P8O28Se\n_chemical_formula_sum \"V4 P8 O28 Se1\"\n_cell_length_a 6.29171824\n_cell_length_b 6.29171824\n_cell_length_c 13.381423060000001\n_cell_angle_alpha 74.37262827999999\n_cell_angle_beta 74.37262827999999\n_cell_angle_gamma 79.38309639\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0 0.5983389999999996 0.11303299999999997 0.642943 1.0000\n V V2 1.0 0.11303300000000002 0.5983389999999997 0.142943 1.0000\n V V3 1.0 0.40166100000000027 0.886967 0.35705700000000007 1.0000\n V V4 1.0 0.8869669999999998 0.4016609999999996 0.8570570000000002 1.0000\n P P1 1.0 0.584357 0.664009 0.568877 1.0000\n P P2 1.0 0.7519329999999993 0.9110679999999999 0.8643920000000003 1.0000\n P P3 1.0 0.248067 0.088932 0.135608 1.0000\n P P4 1.0 0.664009 0.5843569999999999 0.068877 1.0000\n P P5 1.0 0.33599100000000004 0.4156430000000001 0.931123 1.0000\n P P6 1.0 0.08893199999999989 0.24806699999999995 0.635608 1.0000\n P P7 1.0 0.41564300000000004 0.335991 0.431123 1.0000\n P P8 1.0 0.911068 0.7519329999999999 0.364392 1.0000\n O O1 1.0 0.6087149999999999 0.8017719999999998 0.9800650000000001 1.0000\n O O2 1.0 0.8017719999999998 0.6087149999999999 0.4800650000000002 1.0000\n O O3 1.0 0.21413899999999983 0.6009669999999999 0.9874170000000002 1.0000\n O O4 1.0 0.126107 0.9177889999999999 0.11826900000000001 1.0000\n O O5 1.0 0.022499999999999985 0.5824269999999999 0.29649600000000004 1.0000\n O O6 1.0 0.417573 0.9774999999999999 0.203504 1.0000\n O O7 1.0 0.785861 0.39903299999999997 0.012583 1.0000\n O O8 1.0 0.46058999999999994 0.5638479999999997 0.35791100000000003 1.0000\n O O9 1.0 0.43615200000000004 0.53941 0.142089 1.0000\n O O10 1.0 0.19822799999999996 0.3912849999999999 0.5199350000000001 1.0000\n O O11 1.0 0.6009670000000001 0.21413899999999986 0.4874170000000001 1.0000\n O O12 1.0 0.39903299999999997 0.785861 0.512583 1.0000\n O O13 1.0 0.720028 0.906831 0.32277800000000006 1.0000\n O O14 1.0 0.355485 0.18640299999999999 0.370697 1.0000\n O O15 1.0 0.644515 0.813597 0.629303 1.0000\n O O16 1.0 0.906831 0.7200279999999997 0.8227780000000002 1.0000\n O O17 1.0 0.27997199999999994 0.09316899999999997 0.677222 1.0000\n O O18 1.0 0.813597 0.644515 0.12930300000000003 1.0000\n O O19 1.0 0.9177889999999996 0.126107 0.618269 1.0000\n O O20 1.0 0.5824269999999997 0.022500000000000003 0.796496 1.0000\n O O21 1.0 0.39128499999999994 0.198228 0.019935000000000005 1.0000\n O O22 1.0 0.8738929999999997 0.08221099999999981 0.8817310000000004 1.0000\n O O23 1.0 0.5394099999999997 0.4361519999999997 0.6420890000000002 1.0000\n O O24 1.0 0.09316900000000002 0.27997199999999994 0.17722200000000005 1.0000\n O O25 1.0 0.9774999999999998 0.41757299999999997 0.7035040000000002 1.0000\n O O26 1.0 0.186403 0.3554849999999998 0.870697 1.0000\n O O27 1.0 0.563848 0.4605899999999998 0.857911 1.0000\n O O28 1.0 0.08221099999999995 0.873893 0.381731 1.0000\n Se Se1 1.0 0.5503134399999998 0.584679732 0.402618104 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "8ef21c72-fd10-496a-9955-25c0a3deeea5", "mp_id": "mp-626835", "action_prompt": "Insert a Tm atom in the line between atoms at indices 7 and 24, and the inserted atom must be 0.82 angstrom from atom at 7 in the cif file.", "input": "data_image0\n_chemical_formula_structural H16Pt2O12\n_chemical_formula_sum \"H16 Pt2 O12\"\n_cell_length_a 5.611497\n_cell_length_b 5.72181583\n_cell_length_c 7.35410691\n_cell_angle_alpha 87.23899783\n_cell_angle_beta 88.42011408\n_cell_angle_gamma 81.50605689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.014961000000000023 0.98259 0.4700469999999998 1.0000\n H H2 1.0 0.155308 0.8503119999999998 0.279157 1.0000\n H H3 1.0 0.08431299999999999 0.899698 0.015122 1.0000\n H H4 1.0 0.867117 0.18885300000000005 0.6990019999999997 1.0000\n H H5 1.0 0.867671 0.192197 0.010579999999999996 1.0000\n H H6 1.0 0.524621 0.553521 0.487638 1.0000\n H H7 1.0 0.46027100000000004 0.43002199999999996 0.9967089999999996 1.0000\n H H8 1.0 0.392473 0.256618 0.573609 1.0000\n H H9 1.0 0.776339 0.588315 0.09182099999999996 1.0000\n H H10 1.0 0.12003899999999999 0.404462 0.177897 1.0000\n H H11 1.0 0.571623 0.14531 0.295802 1.0000\n H H12 1.0 0.6261650000000001 0.8066819999999999 0.384006 1.0000\n H H13 1.0 0.16135300000000002 0.472028 0.838888 1.0000\n H H14 1.0 0.879542 0.616829 0.8496569999999997 1.0000\n H H15 1.0 0.512846 0.847726 0.6493509999999997 1.0000\n H H16 1.0 0.243377 0.942641 0.717282 1.0000\n Pt Pt1 1.0 0.0037710000000000013 0.515804 0.49617399999999984 1.0000\n Pt Pt2 1.0 0.5174879999999998 0.9802470000000002 0.9964469999999996 1.0000\n O O1 1.0 0.121265 0.8322369999999999 0.4236569999999999 1.0000\n O O2 1.0 0.224494 0.841998 0.09259599999999996 1.0000\n O O3 1.0 0.895546 0.20383799999999996 0.563657 1.0000\n O O4 1.0 0.832355 0.09235800000000001 0.9127419999999997 1.0000\n O O5 1.0 0.6458359999999997 0.679013 0.49912399999999985 1.0000\n O O6 1.0 0.34015499999999993 0.3185120000000001 0.9993489999999997 1.0000\n O O7 1.0 0.356356 0.38213099999999994 0.4777589999999998 1.0000\n O O8 1.0 0.68373 0.640187 0.9766009999999999 1.0000\n O O9 1.0 0.958729 0.439354 0.23857199999999992 1.0000\n O O10 1.0 0.63395 0.9893139999999999 0.248166 1.0000\n O O11 1.0 0.043619999999999985 0.591711 0.766822 1.0000\n O O12 1.0 0.4110909999999999 0.972716 0.7260209999999998 1.0000\n", "output": "data_image0\n_chemical_formula_structural H16Pt2O12Tm\n_chemical_formula_sum \"H16 Pt2 O12 Tm1\"\n_cell_length_a 5.611497\n_cell_length_b 5.72181583\n_cell_length_c 7.35410691\n_cell_angle_alpha 87.23899783\n_cell_angle_beta 88.42011408\n_cell_angle_gamma 81.50605689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.014961000000000023 0.98259 0.4700469999999998 1.0000\n H H2 1.0 0.155308 0.8503119999999998 0.279157 1.0000\n H H3 1.0 0.08431299999999999 0.899698 0.015122 1.0000\n H H4 1.0 0.867117 0.18885300000000005 0.6990019999999997 1.0000\n H H5 1.0 0.867671 0.192197 0.010579999999999996 1.0000\n H H6 1.0 0.524621 0.553521 0.487638 1.0000\n H H7 1.0 0.46027100000000004 0.43002199999999996 0.9967089999999996 1.0000\n H H8 1.0 0.392473 0.256618 0.573609 1.0000\n H H9 1.0 0.776339 0.588315 0.09182099999999996 1.0000\n H H10 1.0 0.12003899999999999 0.404462 0.177897 1.0000\n H H11 1.0 0.571623 0.14531 0.295802 1.0000\n H H12 1.0 0.6261650000000001 0.8066819999999999 0.384006 1.0000\n H H13 1.0 0.16135300000000002 0.472028 0.838888 1.0000\n H H14 1.0 0.879542 0.616829 0.8496569999999997 1.0000\n H H15 1.0 0.512846 0.847726 0.6493509999999997 1.0000\n H H16 1.0 0.243377 0.942641 0.717282 1.0000\n Pt Pt1 1.0 0.0037710000000000013 0.515804 0.49617399999999984 1.0000\n Pt Pt2 1.0 0.5174879999999998 0.9802470000000002 0.9964469999999996 1.0000\n O O1 1.0 0.121265 0.8322369999999999 0.4236569999999999 1.0000\n O O2 1.0 0.224494 0.841998 0.09259599999999996 1.0000\n O O3 1.0 0.895546 0.20383799999999996 0.563657 1.0000\n O O4 1.0 0.832355 0.09235800000000001 0.9127419999999997 1.0000\n O O5 1.0 0.6458359999999997 0.679013 0.49912399999999985 1.0000\n O O6 1.0 0.34015499999999993 0.3185120000000001 0.9993489999999997 1.0000\n O O7 1.0 0.356356 0.38213099999999994 0.4777589999999998 1.0000\n O O8 1.0 0.68373 0.640187 0.9766009999999999 1.0000\n O O9 1.0 0.958729 0.439354 0.23857199999999992 1.0000\n O O10 1.0 0.63395 0.9893139999999999 0.248166 1.0000\n O O11 1.0 0.043619999999999985 0.591711 0.766822 1.0000\n O O12 1.0 0.4110909999999999 0.972716 0.7260209999999998 1.0000\n Tm Tm1 1.0 0.36245977300000004 0.360919303 0.49395764999999986 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6637cd76-1da8-4921-acc6-04eda67a19f7", "mp_id": "mp-1034441", "action_prompt": "Insert a Th atom in the line between atoms at indices 18 and 11, and the inserted atom must be 1.24 angstrom from atom at 18 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg14CrSnO16\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg14CrSnO16Th\n_chemical_formula_sum \"Mg14 Cr1 Sn1 O16 Th1\"\n_cell_length_a 8.7697254\n_cell_length_b 8.66107133\n_cell_length_c 4.36215442\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.4999999999999999 0.0 0.0 1.0000\n Mg Mg2 1.0 0.4999999999999999 0.49999999999999994 0.0 1.0000\n Mg Mg3 1.0 0.0 0.25803627 0.4999999999999999 1.0000\n Mg Mg4 1.0 0.0 0.7419637300000004 0.4999999999999999 1.0000\n Mg Mg5 1.0 0.4999999999999999 0.25146272000000003 0.4999999999999999 1.0000\n Mg Mg6 1.0 0.4999999999999999 0.74853728 0.4999999999999999 1.0000\n Mg Mg7 1.0 0.26017697 0.0 0.4999999999999999 1.0000\n Mg Mg8 1.0 0.25456504 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg9 1.0 0.73982303 0.0 0.4999999999999999 1.0000\n Mg Mg10 1.0 0.74543496 0.49999999999999994 0.4999999999999999 1.0000\n Mg Mg11 1.0 0.25748766 0.25477093 0.0 1.0000\n Mg Mg12 1.0 0.25748766 0.74522907 0.0 1.0000\n Mg Mg13 1.0 0.74251234 0.25477093 0.0 1.0000\n Mg Mg14 1.0 0.74251234 0.74522907 0.0 1.0000\n Cr Cr1 1.0 0.0 0.49999999999999994 0.0 1.0000\n Sn Sn1 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.27191648 0.0 0.0 1.0000\n O O2 1.0 0.26634386 0.49999999999999994 0.0 1.0000\n O O3 1.0 0.72808352 0.0 0.0 1.0000\n O O4 1.0 0.73365614 0.49999999999999994 0.0 1.0000\n O O5 1.0 0.24941777 0.25013411 0.4999999999999999 1.0000\n O O6 1.0 0.24941777 0.74986589 0.4999999999999999 1.0000\n O O7 1.0 0.75058223 0.25013411 0.4999999999999999 1.0000\n O O8 1.0 0.75058223 0.74986589 0.4999999999999999 1.0000\n O O9 1.0 0.0 0.0 0.4999999999999999 1.0000\n O O10 1.0 0.0 0.49999999999999994 0.4999999999999999 1.0000\n O O11 1.0 0.4999999999999999 0.0 0.4999999999999999 1.0000\n O O12 1.0 0.4999999999999999 0.49999999999999994 0.4999999999999999 1.0000\n O O13 1.0 0.0 0.26800774 0.0 1.0000\n O O14 1.0 0.0 0.73199226 0.0 1.0000\n O O15 1.0 0.4999999999999999 0.25153739 0.0 1.0000\n O O16 1.0 0.4999999999999999 0.7484626100000004 0.0 1.0000\n Th Th1 1.0 0.65184699068 0.12072710934000003 0.0 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "83cf895f-2691-4ad3-b720-baadd566e115", "mp_id": "mp-1178408", "action_prompt": "Insert a Pa atom in the line between atoms at indices 6 and 11, and the inserted atom must be 0.48 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural Cs8Hf4O12\n_chemical_formula_sum \"Cs8 Hf4 O12\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n", "output": "data_image0\n_chemical_formula_structural Cs8Hf4O12Pa\n_chemical_formula_sum \"Cs8 Hf4 O12 Pa1\"\n_cell_length_a 6.508997\n_cell_length_b 7.293960569999999\n_cell_length_c 14.537729\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.4995589\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0 0.052281 0.104563 0.134074 1.0000\n Cs Cs2 1.0 0.3671070000000001 0.734215 0.07103800000000002 1.0000\n Cs Cs3 1.0 0.132893 0.265785 0.571038 1.0000\n Cs Cs4 1.0 0.447719 0.895437 0.634074 1.0000\n Cs Cs5 1.0 0.5522810000000001 0.104563 0.365926 1.0000\n Cs Cs6 1.0 0.867107 0.734215 0.428962 1.0000\n Cs Cs7 1.0 0.6328930000000001 0.265785 0.928962 1.0000\n Cs Cs8 1.0 0.947719 0.895437 0.865926 1.0000\n Hf Hf1 1.0 0.240099 0.480199 0.327532 1.0000\n Hf Hf2 1.0 0.259901 0.519801 0.827532 1.0000\n Hf Hf3 1.0 0.7400990000000001 0.480199 0.172468 1.0000\n Hf Hf4 1.0 0.7599010000000003 0.519801 0.672468 1.0000\n O O1 1.0 0.017003000000000008 0.534005 0.25 1.0000\n O O2 1.0 0.328874 0.657748 0.43302 1.0000\n O O3 1.0 0.09869400000000002 0.197387 0.364492 1.0000\n O O4 1.0 0.17112600000000006 0.342252 0.9330200000000003 1.0000\n O O5 1.0 0.40130600000000005 0.802613 0.8644920000000001 1.0000\n O O6 1.0 0.482997 0.46599499999999994 0.75 1.0000\n O O7 1.0 0.517003 0.534005 0.25 1.0000\n O O8 1.0 0.8288740000000001 0.657748 0.06698 1.0000\n O O9 1.0 0.9013060000000003 0.802613 0.635508 1.0000\n O O10 1.0 0.5986940000000003 0.197387 0.135508 1.0000\n O O11 1.0 0.671126 0.342252 0.56698 1.0000\n O O12 1.0 0.9829970000000001 0.46599499999999994 0.75 1.0000\n Pa Pa1 1.0 0.6478799440000002 0.295758888 0.898695708 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "ebeff4a1-b987-4d43-983f-4b78ecc24e3a", "mp_id": "mp-1207705", "action_prompt": "Insert a Re atom in the line between atoms at indices 15 and 11, and the inserted atom must be 0.72 angstrom from atom at 15 in the cif file.", "input": "data_image0\n_chemical_formula_structural Tm4Rh4O12\n_chemical_formula_sum \"Tm4 Rh4 O12\"\n_cell_length_a 5.17444652\n_cell_length_b 5.70187168\n_cell_length_c 7.51159096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.03114374 0.41474281 0.25 1.0000\n Tm Tm2 1.0 0.96885626 0.58525719 0.75 1.0000\n Tm Tm3 1.0 0.53114374 0.08525719 0.75 1.0000\n Tm Tm4 1.0 0.4688562599999999 0.91474281 0.25 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rh Rh4 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.32532881999999996 0.18820317 0.06491703 1.0000\n O O2 1.0 0.67467118 0.81179683 0.9350829699999996 1.0000\n O O3 1.0 0.82532882 0.31179683 0.9350829699999996 1.0000\n O O4 1.0 0.67467118 0.81179683 0.5649170299999998 1.0000\n O O5 1.0 0.17467117999999995 0.68820317 0.06491703 1.0000\n O O6 1.0 0.32532881999999996 0.18820317 0.43508296999999985 1.0000\n O O7 1.0 0.17467117999999995 0.68820317 0.43508296999999985 1.0000\n O O8 1.0 0.82532882 0.31179683 0.5649170299999998 1.0000\n O O9 1.0 0.6408511199999999 0.55705614 0.25 1.0000\n O O10 1.0 0.35914888 0.44294386 0.75 1.0000\n O O11 1.0 0.14085112 0.9429438600000001 0.75 1.0000\n O O12 1.0 0.8591488799999999 0.057056140000000005 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Tm4Rh4O12Re\n_chemical_formula_sum \"Tm4 Rh4 O12 Re1\"\n_cell_length_a 5.17444652\n_cell_length_b 5.70187168\n_cell_length_c 7.51159096\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0 0.03114374 0.41474281 0.25 1.0000\n Tm Tm2 1.0 0.96885626 0.58525719 0.75 1.0000\n Tm Tm3 1.0 0.53114374 0.08525719 0.75 1.0000\n Tm Tm4 1.0 0.4688562599999999 0.91474281 0.25 1.0000\n Rh Rh1 1.0 0.0 0.0 0.0 1.0000\n Rh Rh2 1.0 0.4999999999999998 0.49999999999999994 0.0 1.0000\n Rh Rh3 1.0 0.0 0.0 0.4999999999999999 1.0000\n Rh Rh4 1.0 0.4999999999999998 0.49999999999999994 0.4999999999999999 1.0000\n O O1 1.0 0.32532881999999996 0.18820317 0.06491703 1.0000\n O O2 1.0 0.67467118 0.81179683 0.9350829699999996 1.0000\n O O3 1.0 0.82532882 0.31179683 0.9350829699999996 1.0000\n O O4 1.0 0.67467118 0.81179683 0.5649170299999998 1.0000\n O O5 1.0 0.17467117999999995 0.68820317 0.06491703 1.0000\n O O6 1.0 0.32532881999999996 0.18820317 0.43508296999999985 1.0000\n O O7 1.0 0.17467117999999995 0.68820317 0.43508296999999985 1.0000\n O O8 1.0 0.82532882 0.31179683 0.5649170299999998 1.0000\n O O9 1.0 0.6408511199999999 0.55705614 0.25 1.0000\n O O10 1.0 0.35914888 0.44294386 0.75 1.0000\n O O11 1.0 0.14085112 0.9429438600000001 0.75 1.0000\n O O12 1.0 0.8591488799999999 0.057056140000000005 0.25 1.0000\n Re Re1 1.0 0.7887190134800001 0.43329683 0.5649170299999998 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "96dc2986-1294-42c2-b8f4-e432988b7078", "mp_id": "mp-1215346", "action_prompt": "Insert a Og atom in the line between atoms at indices 9 and 4, and the inserted atom must be 2.93 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Zr4Al4Cr4\n_chemical_formula_sum \"Zr4 Al4 Cr4\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n", "output": "data_image0\n_chemical_formula_structural Zr4Al4Cr4Og\n_chemical_formula_sum \"Zr4 Al4 Cr4 Og1\"\n_cell_length_a 5.14782924\n_cell_length_b 5.14863872\n_cell_length_c 8.603916\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.349997980000005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0 0.33487099999999986 0.334724 0.559516 1.0000\n Zr Zr2 1.0 0.6698050000000001 0.6698189999999999 0.42864800000000014 1.0000\n Zr Zr3 1.0 0.6698050000000001 0.6698189999999999 0.071352 1.0000\n Zr Zr4 1.0 0.33487099999999986 0.334724 0.9404839999999999 1.0000\n Al Al1 1.0 0.9945980000000002 0.994894 0.4900070000000001 1.0000\n Al Al2 1.0 0.9945980000000002 0.994894 0.009993 1.0000\n Al Al3 1.0 0.833627 0.3416069999999999 0.7500000000000003 1.0000\n Al Al4 1.0 0.3415990000000001 0.8336249999999997 0.7500000000000003 1.0000\n Cr Cr1 1.0 0.833207 0.833329 0.7500000000000003 1.0000\n Cr Cr2 1.0 0.17753100000000002 0.639776 0.25 1.0000\n Cr Cr3 1.0 0.639858 0.177369 0.25 1.0000\n Cr Cr4 1.0 0.17563000000000004 0.17542 0.25 1.0000\n Og Og1 1.0 0.5950522370000002 0.821241298 0.372643577 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "31c403c2-bce7-4071-ac8c-596e3e143044", "mp_id": "mp-614981", "action_prompt": "Insert a Es atom in the line between atoms at indices 4 and 7, and the inserted atom must be 2.22 angstrom from atom at 4 in the cif file.", "input": "data_image0\n_chemical_formula_structural Ba2NdCu3O6\n_chemical_formula_sum \"Ba2 Nd1 Cu3 O6\"\n_cell_length_a 3.925227\n_cell_length_b 3.925227\n_cell_length_c 12.14195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.805909 1.0000\n Ba Ba2 1.0 0.5 0.5 0.19409100000000004 1.0000\n Nd Nd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.358872 1.0000\n Cu Cu2 1.0 0.0 0.0 0.641128 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.8520329999999999 1.0000\n O O2 1.0 0.0 0.0 0.147967 1.0000\n O O3 1.0 0.5 0.0 0.627668 1.0000\n O O4 1.0 0.0 0.5 0.627668 1.0000\n O O5 1.0 0.5 0.0 0.37233200000000005 1.0000\n O O6 1.0 0.0 0.5 0.37233200000000005 1.0000\n", "output": "data_image0\n_chemical_formula_structural Ba2NdCu3O6Es\n_chemical_formula_sum \"Ba2 Nd1 Cu3 O6 Es1\"\n_cell_length_a 3.925227\n_cell_length_b 3.925227\n_cell_length_c 12.14195\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0 0.5 0.5 0.805909 1.0000\n Ba Ba2 1.0 0.5 0.5 0.19409100000000004 1.0000\n Nd Nd1 1.0 0.5 0.5 0.49999999999999994 1.0000\n Cu Cu1 1.0 0.0 0.0 0.358872 1.0000\n Cu Cu2 1.0 0.0 0.0 0.641128 1.0000\n Cu Cu3 1.0 0.0 0.0 0.0 1.0000\n O O1 1.0 0.0 0.0 0.8520329999999999 1.0000\n O O2 1.0 0.0 0.0 0.147967 1.0000\n O O3 1.0 0.5 0.0 0.627668 1.0000\n O O4 1.0 0.0 0.5 0.627668 1.0000\n O O5 1.0 0.5 0.0 0.37233200000000005 1.0000\n O O6 1.0 0.0 0.5 0.37233200000000005 1.0000\n Es Es1 1.0 0.0 0.0 0.45816526900000004 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fe1a48b3-8207-4993-8300-2f22e03519b3", "mp_id": "mp-1205450", "action_prompt": "Insert a Th atom in the line between atoms at indices 11 and 14, and the inserted atom must be 7.22 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pu8Se12\n_chemical_formula_sum \"Pu8 Se12\"\n_cell_length_a 11.30759145\n_cell_length_b 4.10033936\n_cell_length_c 11.20312826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49344595 0.25 0.1864584 1.0000\n Pu Pu2 1.0 0.99344595 0.25 0.3135415999999999 1.0000\n Pu Pu3 1.0 0.50655405 0.75 0.8135416 1.0000\n Pu Pu4 1.0 0.00655405 0.75 0.6864583999999999 1.0000\n Pu Pu5 1.0 0.6888908399999999 0.75 0.49158463 1.0000\n Pu Pu6 1.0 0.18889084 0.75 0.00841537 1.0000\n Pu Pu7 1.0 0.31110916 0.25 0.50841537 1.0000\n Pu Pu8 1.0 0.81110916 0.25 0.9915846299999997 1.0000\n Se Se1 1.0 0.55067182 0.25 0.6285091299999999 1.0000\n Se Se2 1.0 0.05067182 0.25 0.87149087 1.0000\n Se Se3 1.0 0.44932818 0.75 0.37149087 1.0000\n Se Se4 1.0 0.94932818 0.75 0.12850913 1.0000\n Se Se5 1.0 0.62101021 0.75 0.05255985 1.0000\n Se Se6 1.0 0.12101020999999999 0.75 0.4474401499999999 1.0000\n Se Se7 1.0 0.37898979 0.25 0.9474401499999999 1.0000\n Se Se8 1.0 0.8789897899999999 0.25 0.55255985 1.0000\n Se Se9 1.0 0.72906132 0.25 0.30170514 1.0000\n Se Se10 1.0 0.22906132 0.25 0.19829485999999996 1.0000\n Se Se11 1.0 0.27093867999999993 0.75 0.69829486 1.0000\n Se Se12 1.0 0.77093868 0.75 0.80170514 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pu8Se12Th\n_chemical_formula_sum \"Pu8 Se12 Th1\"\n_cell_length_a 11.30759145\n_cell_length_b 4.10033936\n_cell_length_c 11.20312826\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0 0.49344595 0.25 0.1864584 1.0000\n Pu Pu2 1.0 0.99344595 0.25 0.3135415999999999 1.0000\n Pu Pu3 1.0 0.50655405 0.75 0.8135416 1.0000\n Pu Pu4 1.0 0.00655405 0.75 0.6864583999999999 1.0000\n Pu Pu5 1.0 0.6888908399999999 0.75 0.49158463 1.0000\n Pu Pu6 1.0 0.18889084 0.75 0.00841537 1.0000\n Pu Pu7 1.0 0.31110916 0.25 0.50841537 1.0000\n Pu Pu8 1.0 0.81110916 0.25 0.9915846299999997 1.0000\n Se Se1 1.0 0.55067182 0.25 0.6285091299999999 1.0000\n Se Se2 1.0 0.05067182 0.25 0.87149087 1.0000\n Se Se3 1.0 0.44932818 0.75 0.37149087 1.0000\n Se Se4 1.0 0.94932818 0.75 0.12850913 1.0000\n Se Se5 1.0 0.62101021 0.75 0.05255985 1.0000\n Se Se6 1.0 0.12101020999999999 0.75 0.4474401499999999 1.0000\n Se Se7 1.0 0.37898979 0.25 0.9474401499999999 1.0000\n Se Se8 1.0 0.8789897899999999 0.25 0.55255985 1.0000\n Se Se9 1.0 0.72906132 0.25 0.30170514 1.0000\n Se Se10 1.0 0.22906132 0.25 0.19829485999999996 1.0000\n Se Se11 1.0 0.27093867999999993 0.75 0.69829486 1.0000\n Se Se12 1.0 0.77093868 0.75 0.80170514 1.0000\n Th Th1 1.0 0.58830397913 0.4335 0.64689246566 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f9546111-9deb-4f11-9ea0-49d71100ad65", "mp_id": "mp-1106129", "action_prompt": "Insert a Se atom in the line between atoms at indices 9 and 12, and the inserted atom must be 3.24 angstrom from atom at 9 in the cif file.", "input": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9\n_chemical_formula_sum \"Bi4 Te2 Br2 O9\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n", "output": "data_image0\n_chemical_formula_structural Bi4Te2Br2O9Se\n_chemical_formula_sum \"Bi4 Te2 Br2 O9 Se1\"\n_cell_length_a 5.570488\n_cell_length_b 5.570488\n_cell_length_c 9.816977\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0 0.0 0.4999999999999999 0.546611 1.0000\n Bi Bi2 1.0 0.4999999999999999 0.0 0.546611 1.0000\n Bi Bi3 1.0 0.0 0.0 0.797788 1.0000\n Bi Bi4 1.0 0.4999999999999999 0.4999999999999999 0.809785 1.0000\n Te Te1 1.0 0.4999999999999999 0.4999999999999999 0.252111 1.0000\n Te Te2 1.0 0.0 0.0 0.300787 1.0000\n Br Br1 1.0 0.4999999999999999 0.0 0.984358 1.0000\n Br Br2 1.0 0.0 0.4999999999999999 0.984358 1.0000\n O O1 1.0 0.743837 0.743837 0.682228 1.0000\n O O2 1.0 0.256163 0.256163 0.682228 1.0000\n O O3 1.0 0.743837 0.256163 0.682228 1.0000\n O O4 1.0 0.256163 0.743837 0.682228 1.0000\n O O5 1.0 0.730622 0.730622 0.342538 1.0000\n O O6 1.0 0.269378 0.269378 0.342538 1.0000\n O O7 1.0 0.730622 0.269378 0.342538 1.0000\n O O8 1.0 0.269378 0.730622 0.342538 1.0000\n O O9 1.0 0.0 0.0 0.4918159999999999 1.0000\n Se Se1 1.0 0.563137973 0.563137973 0.4624485699999999 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "6fdf8979-2186-4bbe-95d2-16be559781bd", "mp_id": "mp-625819", "action_prompt": "Insert a Am atom in the line between atoms at indices 3 and 10, and the inserted atom must be 1.43 angstrom from atom at 3 in the cif file.", "input": "data_image0\n_chemical_formula_structural H32N8O4\n_chemical_formula_sum \"H32 N8 O4\"\n_cell_length_a 9.055844\n_cell_length_b 4.428801\n_cell_length_c 10.73228277\n_cell_angle_alpha 69.28359116\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.057770999999999996 0.037670000000000016 0.46021999999999996 1.0000\n H H2 1.0 0.169218 0.1456940000000001 0.259895 1.0000\n H H3 1.0 0.9118350000000001 0.09194900000000004 0.37485199999999996 1.0000\n H H4 1.0 0.865707 0.13652600000000004 0.609209 1.0000\n H H5 1.0 0.136626 0.806403 0.240727 1.0000\n H H6 1.0 0.802789 0.62657 0.370949 1.0000\n H H7 1.0 0.063554 0.48901699999999987 0.537006 1.0000\n H H8 1.0 0.9103739999999999 0.573289 0.17326399999999997 1.0000\n H H9 1.0 0.771242 0.556595 0.079042 1.0000\n H H10 1.0 0.614271 0.48392700000000005 0.973087 1.0000\n H H11 1.0 0.435796 0.3983000000000001 0.34495499999999996 1.0000\n H H12 1.0 0.379503 0.505523 0.13826999999999998 1.0000\n H H13 1.0 0.32478 0.8384370000000001 0.9129009999999999 1.0000\n H H14 1.0 0.707568 0.898729 0.25423299999999993 1.0000\n H H15 1.0 0.567182 0.11181499999999997 0.993028 1.0000\n H H16 1.0 0.348639 0.8413460000000005 0.153065 1.0000\n H H17 1.0 0.228758 0.5565950000000001 0.579042 1.0000\n H H18 1.0 0.385729 0.48392700000000005 0.473087 1.0000\n H H19 1.0 0.432818 0.11181500000000001 0.493028 1.0000\n H H20 1.0 0.651361 0.8413460000000004 0.653065 1.0000\n H H21 1.0 0.292432 0.898729 0.754233 1.0000\n H H22 1.0 0.620497 0.5055229999999998 0.63827 1.0000\n H H23 1.0 0.67522 0.8384370000000001 0.41290099999999996 1.0000\n H H24 1.0 0.564204 0.39830000000000004 0.844955 1.0000\n H H25 1.0 0.942229 0.03767000000000007 0.9602199999999999 1.0000\n H H26 1.0 0.134293 0.13652600000000004 0.10920899999999999 1.0000\n H H27 1.0 0.830782 0.14569400000000018 0.7598949999999999 1.0000\n H H28 1.0 0.863374 0.8064030000000004 0.740727 1.0000\n H H29 1.0 0.089626 0.5732889999999999 0.673264 1.0000\n H H30 1.0 0.936446 0.489017 0.037006 1.0000\n H H31 1.0 0.088165 0.09194900000000004 0.874852 1.0000\n H H32 1.0 0.197211 0.6265700000000002 0.8709489999999999 1.0000\n N N1 1.0 0.878004 0.633756 0.07601599999999999 1.0000\n N N2 1.0 0.3764 0.30928000000000005 0.43164599999999986 1.0000\n N N3 1.0 0.6236 0.3092800000000001 0.931646 1.0000\n N N4 1.0 0.121996 0.633756 0.576016 1.0000\n N N5 1.0 0.809595 0.02241299999999991 0.696589 1.0000\n N N6 1.0 0.242823 0.852441 0.844804 1.0000\n N N7 1.0 0.757177 0.8524410000000001 0.344804 1.0000\n N N8 1.0 0.190405 0.02241300000000001 0.196589 1.0000\n O O1 1.0 0.9924719999999999 0.21346399999999993 0.401168 1.0000\n O O2 1.0 0.42366 0.717374 0.11983999999999997 1.0000\n O O3 1.0 0.57634 0.717374 0.61984 1.0000\n O O4 1.0 0.007528 0.21346400000000004 0.901168 1.0000\n", "output": "data_image0\n_chemical_formula_structural H32N8O4Am\n_chemical_formula_sum \"H32 N8 O4 Am1\"\n_cell_length_a 9.055844\n_cell_length_b 4.428801\n_cell_length_c 10.73228277\n_cell_angle_alpha 69.28359116\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0 0.057770999999999996 0.037670000000000016 0.46021999999999996 1.0000\n H H2 1.0 0.169218 0.1456940000000001 0.259895 1.0000\n H H3 1.0 0.9118350000000001 0.09194900000000004 0.37485199999999996 1.0000\n H H4 1.0 0.865707 0.13652600000000004 0.609209 1.0000\n H H5 1.0 0.136626 0.806403 0.240727 1.0000\n H H6 1.0 0.802789 0.62657 0.370949 1.0000\n H H7 1.0 0.063554 0.48901699999999987 0.537006 1.0000\n H H8 1.0 0.9103739999999999 0.573289 0.17326399999999997 1.0000\n H H9 1.0 0.771242 0.556595 0.079042 1.0000\n H H10 1.0 0.614271 0.48392700000000005 0.973087 1.0000\n H H11 1.0 0.435796 0.3983000000000001 0.34495499999999996 1.0000\n H H12 1.0 0.379503 0.505523 0.13826999999999998 1.0000\n H H13 1.0 0.32478 0.8384370000000001 0.9129009999999999 1.0000\n H H14 1.0 0.707568 0.898729 0.25423299999999993 1.0000\n H H15 1.0 0.567182 0.11181499999999997 0.993028 1.0000\n H H16 1.0 0.348639 0.8413460000000005 0.153065 1.0000\n H H17 1.0 0.228758 0.5565950000000001 0.579042 1.0000\n H H18 1.0 0.385729 0.48392700000000005 0.473087 1.0000\n H H19 1.0 0.432818 0.11181500000000001 0.493028 1.0000\n H H20 1.0 0.651361 0.8413460000000004 0.653065 1.0000\n H H21 1.0 0.292432 0.898729 0.754233 1.0000\n H H22 1.0 0.620497 0.5055229999999998 0.63827 1.0000\n H H23 1.0 0.67522 0.8384370000000001 0.41290099999999996 1.0000\n H H24 1.0 0.564204 0.39830000000000004 0.844955 1.0000\n H H25 1.0 0.942229 0.03767000000000007 0.9602199999999999 1.0000\n H H26 1.0 0.134293 0.13652600000000004 0.10920899999999999 1.0000\n H H27 1.0 0.830782 0.14569400000000018 0.7598949999999999 1.0000\n H H28 1.0 0.863374 0.8064030000000004 0.740727 1.0000\n H H29 1.0 0.089626 0.5732889999999999 0.673264 1.0000\n H H30 1.0 0.936446 0.489017 0.037006 1.0000\n H H31 1.0 0.088165 0.09194900000000004 0.874852 1.0000\n H H32 1.0 0.197211 0.6265700000000002 0.8709489999999999 1.0000\n N N1 1.0 0.878004 0.633756 0.07601599999999999 1.0000\n N N2 1.0 0.3764 0.30928000000000005 0.43164599999999986 1.0000\n N N3 1.0 0.6236 0.3092800000000001 0.931646 1.0000\n N N4 1.0 0.121996 0.633756 0.576016 1.0000\n N N5 1.0 0.809595 0.02241299999999991 0.696589 1.0000\n N N6 1.0 0.242823 0.852441 0.844804 1.0000\n N N7 1.0 0.757177 0.8524410000000001 0.344804 1.0000\n N N8 1.0 0.190405 0.02241300000000001 0.196589 1.0000\n O O1 1.0 0.9924719999999999 0.21346399999999993 0.401168 1.0000\n O O2 1.0 0.42366 0.717374 0.11983999999999997 1.0000\n O O3 1.0 0.57634 0.717374 0.61984 1.0000\n O O4 1.0 0.007528 0.21346400000000004 0.901168 1.0000\n Am Am1 1.0 0.7354439669999999 0.21584352200000012 0.529140038 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "178dcfe4-7fa3-4c8d-8e83-6754c99d9908", "mp_id": "mp-30210", "action_prompt": "Insert a Cd atom in the line between atoms at indices 6 and 15, and the inserted atom must be 1.52 angstrom from atom at 6 in the cif file.", "input": "data_image0\n_chemical_formula_structural La10Sn6Cl2\n_chemical_formula_sum \"La10 Sn6 Cl2\"\n_cell_length_a 9.64466193\n_cell_length_b 9.64465667\n_cell_length_c 6.98350171\n_cell_angle_alpha 90.00002461\n_cell_angle_beta 89.99999048\n_cell_angle_gamma 119.99997646999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n La La2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n La La3 1.0 0.666668 0.333333 0.49999999999999994 1.0000\n La La4 1.0 0.333333 0.666667 0.0 1.0000\n La La5 1.0 0.73666772 7.410000000000001e-06 0.75 1.0000\n La La6 1.0 0.73666772 0.73666031 0.25 1.0000\n La La7 1.0 0.9999915900000002 0.26333228 0.25 1.0000\n La La8 1.0 0.9999915900000002 0.73665931 0.75 1.0000\n La La9 1.0 0.26333969 0.26333228 0.75 1.0000\n La La10 1.0 0.26333969 7.410000000000001e-06 0.25 1.0000\n Sn Sn1 1.0 0.61236903 0.61237843 0.75 1.0000\n Sn Sn2 1.0 9.399999999995704e-06 0.61237743 0.25 1.0000\n Sn Sn3 1.0 0.61236903 0.9999906 0.25 1.0000\n Sn Sn4 1.0 0.38762256999999994 0.9999906 0.75 1.0000\n Sn Sn5 1.0 9.400000000087793e-06 0.38763197000000016 0.75 1.0000\n Sn Sn6 1.0 0.3876225700000001 0.38763197000000016 0.25 1.0000\n Cl Cl1 1.0 0.9999990000000001 0.0 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.9999990000000001 0.0 0.0 1.0000\n", "output": "data_image0\n_chemical_formula_structural La10Sn6Cl2Cd\n_chemical_formula_sum \"La10 Sn6 Cl2 Cd1\"\n_cell_length_a 9.64466193\n_cell_length_b 9.64465667\n_cell_length_c 6.98350171\n_cell_angle_alpha 90.00002461\n_cell_angle_beta 89.99999048\n_cell_angle_gamma 119.99997646999998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0 0.6666669999999999 0.333333 0.0 1.0000\n La La2 1.0 0.333333 0.666667 0.49999999999999994 1.0000\n La La3 1.0 0.666668 0.333333 0.49999999999999994 1.0000\n La La4 1.0 0.333333 0.666667 0.0 1.0000\n La La5 1.0 0.73666772 7.410000000000001e-06 0.75 1.0000\n La La6 1.0 0.73666772 0.73666031 0.25 1.0000\n La La7 1.0 0.9999915900000002 0.26333228 0.25 1.0000\n La La8 1.0 0.9999915900000002 0.73665931 0.75 1.0000\n La La9 1.0 0.26333969 0.26333228 0.75 1.0000\n La La10 1.0 0.26333969 7.410000000000001e-06 0.25 1.0000\n Sn Sn1 1.0 0.61236903 0.61237843 0.75 1.0000\n Sn Sn2 1.0 9.399999999995704e-06 0.61237743 0.25 1.0000\n Sn Sn3 1.0 0.61236903 0.9999906 0.25 1.0000\n Sn Sn4 1.0 0.38762256999999994 0.9999906 0.75 1.0000\n Sn Sn5 1.0 9.400000000087793e-06 0.38763197000000016 0.75 1.0000\n Sn Sn6 1.0 0.3876225700000001 0.38763197000000016 0.25 1.0000\n Cl Cl1 1.0 0.9999990000000001 0.0 0.49999999999999994 1.0000\n Cl Cl2 1.0 0.9999990000000001 0.0 0.0 1.0000\n Cd Cd1 1.0 0.8591467154000003 0.29192120870000005 0.25 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "fa86dfa8-30ae-4ffa-b9d4-069232f468f3", "mp_id": "mp-758053", "action_prompt": "Insert a Tm atom in the line between atoms at indices 5 and 9, and the inserted atom must be 4.39 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Nb2Cr2O8\n_chemical_formula_sum \"Nb2 Cr2 O8\"\n_cell_length_a 5.57055069\n_cell_length_b 5.57054898\n_cell_length_c 5.570557780000001\n_cell_angle_alpha 72.86725807\n_cell_angle_beta 107.13264135\n_cell_angle_gamma 65.74309285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.2630889699999998 0.23691218000000003 0.499998 1.0000\n Nb Nb2 1.0 0.013091419999999977 0.98690826 0.9999988400000002 1.0000\n Cr Cr1 1.0 0.7516644999999993 0.7483340200000002 0.50000024 1.0000\n Cr Cr2 1.0 0.5016684399999998 0.49833254 3e-07 1.0000\n O O1 1.0 0.55120975 0.25422236 0.8054322 1.0000\n O O2 1.0 0.04653326000000005 0.7531543399999999 0.7996878 1.0000\n O O3 1.0 0.99577536 0.30965692 0.6945684000000001 1.0000\n O O4 1.0 0.49684426999999964 0.8028429399999998 0.70031258 1.0000\n O O5 1.0 0.9957758699999998 0.69879179 0.30543276 1.0000\n O O6 1.0 0.4968438899999998 0.20346826000000004 0.2996877 1.0000\n O O7 1.0 0.44715998 0.75315353 0.20031337 1.0000\n O O8 1.0 0.94034429 0.25422286000000005 0.19456779000000002 1.0000\n", "output": "data_image0\n_chemical_formula_structural Nb2Cr2O8Tm\n_chemical_formula_sum \"Nb2 Cr2 O8 Tm1\"\n_cell_length_a 5.57055069\n_cell_length_b 5.57054898\n_cell_length_c 5.570557780000001\n_cell_angle_alpha 72.86725807\n_cell_angle_beta 107.13264135\n_cell_angle_gamma 65.74309285\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0 0.2630889699999998 0.23691218000000003 0.499998 1.0000\n Nb Nb2 1.0 0.013091419999999977 0.98690826 0.9999988400000002 1.0000\n Cr Cr1 1.0 0.7516644999999993 0.7483340200000002 0.50000024 1.0000\n Cr Cr2 1.0 0.5016684399999998 0.49833254 3e-07 1.0000\n O O1 1.0 0.55120975 0.25422236 0.8054322 1.0000\n O O2 1.0 0.04653326000000005 0.7531543399999999 0.7996878 1.0000\n O O3 1.0 0.99577536 0.30965692 0.6945684000000001 1.0000\n O O4 1.0 0.49684426999999964 0.8028429399999998 0.70031258 1.0000\n O O5 1.0 0.9957758699999998 0.69879179 0.30543276 1.0000\n O O6 1.0 0.4968438899999998 0.20346826000000004 0.2996877 1.0000\n O O7 1.0 0.44715998 0.75315353 0.20031337 1.0000\n O O8 1.0 0.94034429 0.25422286000000005 0.19456779000000002 1.0000\n Tm Tm1 1.0 0.4324494699099997 0.28207336943999994 0.37118771429999997 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "f2ff9e3a-63a1-4c47-a4c4-9931c2043e57", "mp_id": "mp-630329", "action_prompt": "Insert a B atom in the line between atoms at indices 25 and 5, and the inserted atom must be 5.75 angstrom from atom at 25 in the cif file.", "input": "data_image0\n_chemical_formula_structural Pb8Se8O24\n_chemical_formula_sum \"Pb8 Se8 O24\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n", "output": "data_image0\n_chemical_formula_structural Pb8Se8O24B\n_chemical_formula_sum \"Pb8 Se8 O24 B1\"\n_cell_length_a 8.07301543\n_cell_length_b 8.84856559\n_cell_length_c 9.189320979999998\n_cell_angle_alpha 76.60234519\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0 0.8187563399999996 0.27208028999999984 0.6024316 1.0000\n Pb Pb2 1.0 0.83548186 0.8248456099999999 0.00505781 1.0000\n Pb Pb3 1.0 0.33548186 0.67515439 0.99494219 1.0000\n Pb Pb4 1.0 0.16451814 0.17515438999999988 0.99494219 1.0000\n Pb Pb5 1.0 0.31875633999999986 0.22791970999999997 0.3975684 1.0000\n Pb Pb6 1.0 0.68124366 0.7720802900000001 0.6024316 1.0000\n Pb Pb7 1.0 0.66451814 0.32484561 0.00505781 1.0000\n Pb Pb8 1.0 0.18124366 0.72791971 0.3975684 1.0000\n Se Se1 1.0 0.89870524 0.05562565999999999 0.32190253 1.0000\n Se Se2 1.0 0.50638655 0.051367249999999996 0.7977397300000001 1.0000\n Se Se3 1.0 0.9936134500000001 0.55136725 0.7977397300000001 1.0000\n Se Se4 1.0 0.00638655 0.44863274999999997 0.20226027 1.0000\n Se Se5 1.0 0.10129476 0.94437434 0.6780974700000001 1.0000\n Se Se6 1.0 0.60129476 0.55562566 0.32190253 1.0000\n Se Se7 1.0 0.49361345 0.9486327499999999 0.20226027 1.0000\n Se Se8 1.0 0.39870524 0.44437433999999976 0.6780974700000001 1.0000\n O O1 1.0 0.34451117 0.63386932 0.65259156 1.0000\n O O2 1.0 0.17774910999999996 0.3746659399999998 0.13090316 1.0000\n O O3 1.0 0.55199061 0.10221439999999998 0.61297619 1.0000\n O O4 1.0 0.88951342 0.9599037199999999 0.66849565 1.0000\n O O5 1.0 0.9480093899999996 0.6022144 0.61297619 1.0000\n O O6 1.0 0.94505164 0.3563122799999999 0.84465798 1.0000\n O O7 1.0 0.11048657999999996 0.040096279999999984 0.33150435 1.0000\n O O8 1.0 0.3748032 0.37444754999999996 0.86806849 1.0000\n O O9 1.0 0.05199061 0.39778559999999996 0.38702381 1.0000\n O O10 1.0 0.8748031999999997 0.12555244999999998 0.13193151 1.0000\n O O11 1.0 0.38951342 0.54009628 0.33150435 1.0000\n O O12 1.0 0.05494836 0.64368772 0.15534202 1.0000\n O O13 1.0 0.15548883 0.13386932 0.65259156 1.0000\n O O14 1.0 0.65548883 0.36613068 0.34740844000000004 1.0000\n O O15 1.0 0.44505163999999986 0.14368772 0.15534202 1.0000\n O O16 1.0 0.61048658 0.45990371999999996 0.66849565 1.0000\n O O17 1.0 0.5549483599999997 0.85631228 0.84465798 1.0000\n O O18 1.0 0.1251967999999999 0.87444755 0.86806849 1.0000\n O O19 1.0 0.67774911 0.12533405999999997 0.86909684 1.0000\n O O20 1.0 0.82225089 0.62533406 0.86909684 1.0000\n O O21 1.0 0.32225088999999985 0.87466594 0.13090316 1.0000\n O O22 1.0 0.44800939 0.8977856 0.38702381 1.0000\n O O23 1.0 0.8445111699999996 0.8661306799999999 0.34740844000000004 1.0000\n O O24 1.0 0.6251968 0.62555245 0.13193151 1.0000\n B B1 1.0 0.73698880752 0.58588027208 0.46692757407999996 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "c3191656-3ca1-41ef-a004-dc043672f77e", "mp_id": "mp-1110620", "action_prompt": "Insert a Ir atom in the line between atoms at indices 5 and 2, and the inserted atom must be 0.83 angstrom from atom at 5 in the cif file.", "input": "data_image0\n_chemical_formula_structural Na2TlCoF6\n_chemical_formula_sum \"Na2 Tl1 Co1 F6\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n", "output": "data_image0\n_chemical_formula_structural Na2TlCoF6Ir\n_chemical_formula_sum \"Na2 Tl1 Co1 F6 Ir1\"\n_cell_length_a 6.195451\n_cell_length_b 6.19544992\n_cell_length_c 6.19545011\n_cell_angle_alpha 60.000003779999986\n_cell_angle_beta 60.00000055999999\n_cell_angle_gamma 59.999999589999994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0 0.25 0.25 0.25 1.0000\n Na Na2 1.0 0.7500000000000001 0.75 0.7500000000000002 1.0000\n Tl Tl1 1.0 0.5 0.49999999999999994 0.49999999999999994 1.0000\n Co Co1 1.0 0.0 0.0 0.0 1.0000\n F F1 1.0 0.21368999999999985 0.7863100000000001 0.21369 1.0000\n F F2 1.0 0.7863099999999998 0.7863100000000001 0.21369 1.0000\n F F3 1.0 0.7863099999999996 0.21369000000000019 0.7863100000000001 1.0000\n F F4 1.0 0.7863099999999998 0.21369000000000002 0.21369 1.0000\n F F5 1.0 0.21369 0.7863099999999998 0.7863100000000001 1.0000\n F F6 1.0 0.21368999999999977 0.21369000000000019 0.7863100000000001 1.0000\n Ir Ir1 1.0 0.6921140099999998 0.6921140100000001 0.30788598999999994 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "3275943d-e994-4028-b0fb-66364bbe792c", "mp_id": "mp-1206399", "action_prompt": "Insert a Au atom in the line between atoms at indices 1 and 7, and the inserted atom must be 0.46 angstrom from atom at 1 in the cif file.", "input": "data_image0\n_chemical_formula_structural Rb2LiVCl6\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n", "output": "data_image0\n_chemical_formula_structural Rb2LiVCl6Au\n_chemical_formula_sum \"Rb2 Li1 V1 Cl6 Au1\"\n_cell_length_a 7.12508199\n_cell_length_b 7.125081989999999\n_cell_length_c 6.076225\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999987000001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0 0.333333 0.666667 0.242902 1.0000\n Rb Rb2 1.0 0.666667 0.333333 0.757098 1.0000\n Li Li1 1.0 0.0 0.0 0.0 1.0000\n V V1 1.0 0.0 0.0 0.49999999999999994 1.0000\n Cl Cl1 1.0 0.843029 0.156971 0.267766 1.0000\n Cl Cl2 1.0 0.15697100000000008 0.843029 0.732234 1.0000\n Cl Cl3 1.0 0.843029 0.686058 0.267766 1.0000\n Cl Cl4 1.0 0.156971 0.313942 0.732234 1.0000\n Cl Cl5 1.0 0.313942 0.156971 0.267766 1.0000\n Cl Cl6 1.0 0.686058 0.843029 0.732234 1.0000\n Au Au1 1.0 0.601425912 0.330850952 0.753915408 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "9cae583e-8e25-4b57-bfbb-5bd2798eeee5", "mp_id": "mp-1212002", "action_prompt": "Insert a Mg atom in the line between atoms at indices 51 and 49, and the inserted atom must be 6.37 angstrom from atom at 51 in the cif file.", "input": "data_image0\n_chemical_formula_structural K8Er8Se16O64\n_chemical_formula_sum \"K8 Er8 Se16 O64\"\n_cell_length_a 5.692184\n_cell_length_b 9.063673\n_cell_length_c 27.753806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7551780000000001 0.339858 0.08135800000000003 1.0000\n K K2 1.0 0.2448220000000001 0.839858 0.9186420000000003 1.0000\n K K3 1.0 0.7448220000000002 0.339858 0.5813580000000003 1.0000\n K K4 1.0 0.25517800000000007 0.839858 0.41864200000000007 1.0000\n K K5 1.0 0.286906 0.001008 0.167627 1.0000\n K K6 1.0 0.7130940000000001 0.501008 0.832373 1.0000\n K K7 1.0 0.21309400000000003 0.001008 0.667627 1.0000\n K K8 1.0 0.7869060000000002 0.501008 0.332373 1.0000\n Er Er1 1.0 0.276062 0.368193 0.447216 1.0000\n Er Er2 1.0 0.7239380000000001 0.868193 0.552784 1.0000\n Er Er3 1.0 0.22393800000000005 0.368193 0.947216 1.0000\n Er Er4 1.0 0.7760620000000003 0.868193 0.05278400000000002 1.0000\n Er Er5 1.0 0.32324300000000006 0.463211 0.198969 1.0000\n Er Er6 1.0 0.676757 0.9632109999999999 0.801031 1.0000\n Er Er7 1.0 0.176757 0.463211 0.698969 1.0000\n Er Er8 1.0 0.8232430000000002 0.9632109999999999 0.301031 1.0000\n Se Se1 1.0 0.7907120000000001 0.264383 0.20747200000000005 1.0000\n Se Se2 1.0 0.209288 0.764383 0.792528 1.0000\n Se Se3 1.0 0.7092880000000001 0.264383 0.707472 1.0000\n Se Se4 1.0 0.2907120000000001 0.764383 0.292528 1.0000\n Se Se5 1.0 0.2655910000000001 0.597796 0.06658 1.0000\n Se Se6 1.0 0.734409 0.097796 0.93342 1.0000\n Se Se7 1.0 0.23440900000000006 0.597796 0.56658 1.0000\n Se Se8 1.0 0.765591 0.097796 0.43342000000000014 1.0000\n Se Se9 1.0 0.30959700000000007 0.22946799999999998 0.317215 1.0000\n Se Se10 1.0 0.690403 0.729468 0.6827850000000001 1.0000\n Se Se11 1.0 0.190403 0.22946799999999998 0.817215 1.0000\n Se Se12 1.0 0.809597 0.729468 0.182785 1.0000\n Se Se13 1.0 0.23661200000000004 0.06947 0.043961 1.0000\n Se Se14 1.0 0.763388 0.56947 0.9560390000000002 1.0000\n Se Se15 1.0 0.263388 0.06947 0.543961 1.0000\n Se Se16 1.0 0.736612 0.56947 0.456039 1.0000\n O O1 1.0 0.578379 0.155743 0.317589 1.0000\n O O2 1.0 0.4216210000000001 0.655743 0.682411 1.0000\n O O3 1.0 0.9216210000000002 0.155743 0.817589 1.0000\n O O4 1.0 0.07837900000000002 0.655743 0.18241100000000002 1.0000\n O O5 1.0 0.459854 0.732136 0.07647 1.0000\n O O6 1.0 0.540146 0.232136 0.92353 1.0000\n O O7 1.0 0.040146 0.732136 0.57647 1.0000\n O O8 1.0 0.9598540000000001 0.232136 0.42353 1.0000\n O O9 1.0 0.309378 0.5338689999999999 0.010833000000000004 1.0000\n O O10 1.0 0.6906220000000001 0.033869 0.989167 1.0000\n O O11 1.0 0.190622 0.5338689999999999 0.510833 1.0000\n O O12 1.0 0.809378 0.033869 0.4891670000000002 1.0000\n O O13 1.0 0.11286500000000002 0.100234 0.331158 1.0000\n O O14 1.0 0.887135 0.6002339999999999 0.6688420000000003 1.0000\n O O15 1.0 0.38713500000000006 0.100234 0.8311580000000003 1.0000\n O O16 1.0 0.612865 0.6002339999999999 0.168842 1.0000\n O O17 1.0 0.728923 0.400607 0.24544300000000005 1.0000\n O O18 1.0 0.27107700000000007 0.900607 0.7545570000000004 1.0000\n O O19 1.0 0.771077 0.400607 0.7454430000000002 1.0000\n O O20 1.0 0.228923 0.900607 0.254557 1.0000\n O O21 1.0 0.25249900000000003 0.23242299999999996 0.01676 1.0000\n O O22 1.0 0.7475010000000001 0.732423 0.9832400000000001 1.0000\n O O23 1.0 0.24750100000000003 0.23242299999999996 0.51676 1.0000\n O O24 1.0 0.7524990000000003 0.732423 0.48324 1.0000\n O O25 1.0 0.330182 0.596224 0.269761 1.0000\n O O26 1.0 0.669818 0.096224 0.730239 1.0000\n O O27 1.0 0.16981800000000002 0.596224 0.769761 1.0000\n O O28 1.0 0.830182 0.096224 0.23023900000000003 1.0000\n O O29 1.0 0.24620800000000004 0.295299 0.262458 1.0000\n O O30 1.0 0.7537920000000002 0.795299 0.737542 1.0000\n O O31 1.0 0.253792 0.295299 0.762458 1.0000\n O O32 1.0 0.7462080000000001 0.795299 0.2375420000000001 1.0000\n O O33 1.0 0.29649500000000006 0.46213799999999994 0.10681500000000002 1.0000\n O O34 1.0 0.703505 0.9621379999999999 0.893185 1.0000\n O O35 1.0 0.203505 0.46213799999999994 0.606815 1.0000\n O O36 1.0 0.796495 0.9621379999999999 0.39318500000000006 1.0000\n O O37 1.0 0.29615 0.364233 0.35812 1.0000\n O O38 1.0 0.70385 0.8642329999999998 0.64188 1.0000\n O O39 1.0 0.20385000000000003 0.364233 0.8581200000000001 1.0000\n O O40 1.0 0.7961500000000001 0.8642329999999998 0.14188 1.0000\n O O41 1.0 0.553005 0.26118 0.170941 1.0000\n O O42 1.0 0.446995 0.76118 0.829059 1.0000\n O O43 1.0 0.9469950000000001 0.26118 0.670941 1.0000\n O O44 1.0 0.053005000000000004 0.76118 0.32905900000000005 1.0000\n O O45 1.0 0.48389000000000004 0.046006 0.07606600000000002 1.0000\n O O46 1.0 0.5161100000000001 0.546006 0.9239340000000001 1.0000\n O O47 1.0 0.01611 0.046006 0.576066 1.0000\n O O48 1.0 0.9838900000000002 0.546006 0.423934 1.0000\n O O49 1.0 0.49259800000000004 0.164905 0.428038 1.0000\n O O50 1.0 0.507402 0.664905 0.571962 1.0000\n O O51 1.0 0.007402000000000001 0.164905 0.928038 1.0000\n O O52 1.0 0.992598 0.664905 0.071962 1.0000\n O O53 1.0 0.008184000000000002 0.070097 0.082903 1.0000\n O O54 1.0 0.9918160000000001 0.570097 0.9170970000000003 1.0000\n O O55 1.0 0.49181600000000003 0.070097 0.5829030000000002 1.0000\n O O56 1.0 0.5081840000000001 0.570097 0.4170970000000001 1.0000\n O O57 1.0 0.667651 0.423758 0.490217 1.0000\n O O58 1.0 0.332349 0.923758 0.509783 1.0000\n O O59 1.0 0.8323490000000002 0.423758 0.990217 1.0000\n O O60 1.0 0.167651 0.923758 0.009783000000000003 1.0000\n O O61 1.0 0.024462 0.30646 0.17318800000000006 1.0000\n O O62 1.0 0.975538 0.80646 0.826812 1.0000\n O O63 1.0 0.47553800000000007 0.30646 0.673188 1.0000\n O O64 1.0 0.524462 0.80646 0.326812 1.0000\n", "output": "data_image0\n_chemical_formula_structural K8Er8Se16O64Mg\n_chemical_formula_sum \"K8 Er8 Se16 O64 Mg1\"\n_cell_length_a 5.692184\n_cell_length_b 9.063673\n_cell_length_c 27.753806\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0 0.7551780000000001 0.339858 0.08135800000000003 1.0000\n K K2 1.0 0.2448220000000001 0.839858 0.9186420000000003 1.0000\n K K3 1.0 0.7448220000000002 0.339858 0.5813580000000003 1.0000\n K K4 1.0 0.25517800000000007 0.839858 0.41864200000000007 1.0000\n K K5 1.0 0.286906 0.001008 0.167627 1.0000\n K K6 1.0 0.7130940000000001 0.501008 0.832373 1.0000\n K K7 1.0 0.21309400000000003 0.001008 0.667627 1.0000\n K K8 1.0 0.7869060000000002 0.501008 0.332373 1.0000\n Er Er1 1.0 0.276062 0.368193 0.447216 1.0000\n Er Er2 1.0 0.7239380000000001 0.868193 0.552784 1.0000\n Er Er3 1.0 0.22393800000000005 0.368193 0.947216 1.0000\n Er Er4 1.0 0.7760620000000003 0.868193 0.05278400000000002 1.0000\n Er Er5 1.0 0.32324300000000006 0.463211 0.198969 1.0000\n Er Er6 1.0 0.676757 0.9632109999999999 0.801031 1.0000\n Er Er7 1.0 0.176757 0.463211 0.698969 1.0000\n Er Er8 1.0 0.8232430000000002 0.9632109999999999 0.301031 1.0000\n Se Se1 1.0 0.7907120000000001 0.264383 0.20747200000000005 1.0000\n Se Se2 1.0 0.209288 0.764383 0.792528 1.0000\n Se Se3 1.0 0.7092880000000001 0.264383 0.707472 1.0000\n Se Se4 1.0 0.2907120000000001 0.764383 0.292528 1.0000\n Se Se5 1.0 0.2655910000000001 0.597796 0.06658 1.0000\n Se Se6 1.0 0.734409 0.097796 0.93342 1.0000\n Se Se7 1.0 0.23440900000000006 0.597796 0.56658 1.0000\n Se Se8 1.0 0.765591 0.097796 0.43342000000000014 1.0000\n Se Se9 1.0 0.30959700000000007 0.22946799999999998 0.317215 1.0000\n Se Se10 1.0 0.690403 0.729468 0.6827850000000001 1.0000\n Se Se11 1.0 0.190403 0.22946799999999998 0.817215 1.0000\n Se Se12 1.0 0.809597 0.729468 0.182785 1.0000\n Se Se13 1.0 0.23661200000000004 0.06947 0.043961 1.0000\n Se Se14 1.0 0.763388 0.56947 0.9560390000000002 1.0000\n Se Se15 1.0 0.263388 0.06947 0.543961 1.0000\n Se Se16 1.0 0.736612 0.56947 0.456039 1.0000\n O O1 1.0 0.578379 0.155743 0.317589 1.0000\n O O2 1.0 0.4216210000000001 0.655743 0.682411 1.0000\n O O3 1.0 0.9216210000000002 0.155743 0.817589 1.0000\n O O4 1.0 0.07837900000000002 0.655743 0.18241100000000002 1.0000\n O O5 1.0 0.459854 0.732136 0.07647 1.0000\n O O6 1.0 0.540146 0.232136 0.92353 1.0000\n O O7 1.0 0.040146 0.732136 0.57647 1.0000\n O O8 1.0 0.9598540000000001 0.232136 0.42353 1.0000\n O O9 1.0 0.309378 0.5338689999999999 0.010833000000000004 1.0000\n O O10 1.0 0.6906220000000001 0.033869 0.989167 1.0000\n O O11 1.0 0.190622 0.5338689999999999 0.510833 1.0000\n O O12 1.0 0.809378 0.033869 0.4891670000000002 1.0000\n O O13 1.0 0.11286500000000002 0.100234 0.331158 1.0000\n O O14 1.0 0.887135 0.6002339999999999 0.6688420000000003 1.0000\n O O15 1.0 0.38713500000000006 0.100234 0.8311580000000003 1.0000\n O O16 1.0 0.612865 0.6002339999999999 0.168842 1.0000\n O O17 1.0 0.728923 0.400607 0.24544300000000005 1.0000\n O O18 1.0 0.27107700000000007 0.900607 0.7545570000000004 1.0000\n O O19 1.0 0.771077 0.400607 0.7454430000000002 1.0000\n O O20 1.0 0.228923 0.900607 0.254557 1.0000\n O O21 1.0 0.25249900000000003 0.23242299999999996 0.01676 1.0000\n O O22 1.0 0.7475010000000001 0.732423 0.9832400000000001 1.0000\n O O23 1.0 0.24750100000000003 0.23242299999999996 0.51676 1.0000\n O O24 1.0 0.7524990000000003 0.732423 0.48324 1.0000\n O O25 1.0 0.330182 0.596224 0.269761 1.0000\n O O26 1.0 0.669818 0.096224 0.730239 1.0000\n O O27 1.0 0.16981800000000002 0.596224 0.769761 1.0000\n O O28 1.0 0.830182 0.096224 0.23023900000000003 1.0000\n O O29 1.0 0.24620800000000004 0.295299 0.262458 1.0000\n O O30 1.0 0.7537920000000002 0.795299 0.737542 1.0000\n O O31 1.0 0.253792 0.295299 0.762458 1.0000\n O O32 1.0 0.7462080000000001 0.795299 0.2375420000000001 1.0000\n O O33 1.0 0.29649500000000006 0.46213799999999994 0.10681500000000002 1.0000\n O O34 1.0 0.703505 0.9621379999999999 0.893185 1.0000\n O O35 1.0 0.203505 0.46213799999999994 0.606815 1.0000\n O O36 1.0 0.796495 0.9621379999999999 0.39318500000000006 1.0000\n O O37 1.0 0.29615 0.364233 0.35812 1.0000\n O O38 1.0 0.70385 0.8642329999999998 0.64188 1.0000\n O O39 1.0 0.20385000000000003 0.364233 0.8581200000000001 1.0000\n O O40 1.0 0.7961500000000001 0.8642329999999998 0.14188 1.0000\n O O41 1.0 0.553005 0.26118 0.170941 1.0000\n O O42 1.0 0.446995 0.76118 0.829059 1.0000\n O O43 1.0 0.9469950000000001 0.26118 0.670941 1.0000\n O O44 1.0 0.053005000000000004 0.76118 0.32905900000000005 1.0000\n O O45 1.0 0.48389000000000004 0.046006 0.07606600000000002 1.0000\n O O46 1.0 0.5161100000000001 0.546006 0.9239340000000001 1.0000\n O O47 1.0 0.01611 0.046006 0.576066 1.0000\n O O48 1.0 0.9838900000000002 0.546006 0.423934 1.0000\n O O49 1.0 0.49259800000000004 0.164905 0.428038 1.0000\n O O50 1.0 0.507402 0.664905 0.571962 1.0000\n O O51 1.0 0.007402000000000001 0.164905 0.928038 1.0000\n O O52 1.0 0.992598 0.664905 0.071962 1.0000\n O O53 1.0 0.008184000000000002 0.070097 0.082903 1.0000\n O O54 1.0 0.9918160000000001 0.570097 0.9170970000000003 1.0000\n O O55 1.0 0.49181600000000003 0.070097 0.5829030000000002 1.0000\n O O56 1.0 0.5081840000000001 0.570097 0.4170970000000001 1.0000\n O O57 1.0 0.667651 0.423758 0.490217 1.0000\n O O58 1.0 0.332349 0.923758 0.509783 1.0000\n O O59 1.0 0.8323490000000002 0.423758 0.990217 1.0000\n O O60 1.0 0.167651 0.923758 0.009783000000000003 1.0000\n O O61 1.0 0.024462 0.30646 0.17318800000000006 1.0000\n O O62 1.0 0.975538 0.80646 0.826812 1.0000\n O O63 1.0 0.47553800000000007 0.30646 0.673188 1.0000\n O O64 1.0 0.524462 0.80646 0.326812 1.0000\n Mg Mg1 1.0 0.24827168600000002 0.900607 0.4840570000000002 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "e820eaa8-efb9-444a-9757-81db8a58e997", "mp_id": "mp-557384", "action_prompt": "Insert a Cu atom in the line between atoms at indices 40 and 38, and the inserted atom must be 0.70 angstrom from atom at 40 in the cif file.", "input": "data_image0\n_chemical_formula_structural Mg4U4B8O28\n_chemical_formula_sum \"Mg4 U4 B8 O28\"\n_cell_length_a 7.393992\n_cell_length_b 8.022988\n_cell_length_c 9.876277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.234437 0.7500000000000003 0.4520449999999999 1.0000\n Mg Mg2 1.0 0.765563 0.7500000000000003 0.952045 1.0000\n Mg Mg3 1.0 0.234437 0.25 0.047955 1.0000\n Mg Mg4 1.0 0.765563 0.25 0.547955 1.0000\n U U1 1.0 0.224344 0.25 0.447832 1.0000\n U U2 1.0 0.775656 0.7500000000000003 0.552168 1.0000\n U U3 1.0 0.775656 0.25 0.947832 1.0000\n U U4 1.0 0.224344 0.7500000000000003 0.052168000000000006 1.0000\n B B1 1.0 0.87178 0.25 0.24118200000000004 1.0000\n B B2 1.0 0.12822 0.7500000000000003 0.758818 1.0000\n B B3 1.0 0.531557 0.7500000000000003 0.21234300000000003 1.0000\n B B4 1.0 0.531557 0.25 0.287657 1.0000\n B B5 1.0 0.12822 0.25 0.741182 1.0000\n B B6 1.0 0.468443 0.25 0.787657 1.0000\n B B7 1.0 0.468443 0.7500000000000003 0.712343 1.0000\n B B8 1.0 0.87178 0.7500000000000003 0.258818 1.0000\n O O1 1.0 0.542965 0.7500000000000003 0.074053 1.0000\n O O2 1.0 0.072545 0.25 0.871421 1.0000\n O O3 1.0 0.360929 0.25 0.233611 1.0000\n O O4 1.0 0.771689 0.020769 0.951079 1.0000\n O O5 1.0 0.228311 0.520769 0.048921 1.0000\n O O6 1.0 0.771689 0.479231 0.951079 1.0000\n O O7 1.0 0.684645 0.7500000000000003 0.297166 1.0000\n O O8 1.0 0.228311 0.020769 0.45107899999999995 1.0000\n O O9 1.0 0.927455 0.7500000000000003 0.128579 1.0000\n O O10 1.0 0.457035 0.7500000000000003 0.574053 1.0000\n O O11 1.0 0.02012 0.7500000000000003 0.8698350000000001 1.0000\n O O12 1.0 0.97988 0.25 0.130165 1.0000\n O O13 1.0 0.639071 0.7500000000000003 0.766389 1.0000\n O O14 1.0 0.97988 0.7500000000000003 0.369835 1.0000\n O O15 1.0 0.315355 0.25 0.702834 1.0000\n O O16 1.0 0.771689 0.979231 0.548921 1.0000\n O O17 1.0 0.927455 0.25 0.371421 1.0000\n O O18 1.0 0.228311 0.979231 0.048921 1.0000\n O O19 1.0 0.457035 0.25 0.925947 1.0000\n O O20 1.0 0.228311 0.479231 0.45107899999999995 1.0000\n O O21 1.0 0.684645 0.25 0.20283400000000001 1.0000\n O O22 1.0 0.639071 0.25 0.733611 1.0000\n O O23 1.0 0.02012 0.25 0.630165 1.0000\n O O24 1.0 0.771689 0.520769 0.548921 1.0000\n O O25 1.0 0.072545 0.7500000000000003 0.628579 1.0000\n O O26 1.0 0.315355 0.7500000000000003 0.797166 1.0000\n O O27 1.0 0.542965 0.25 0.4259470000000001 1.0000\n O O28 1.0 0.360929 0.7500000000000003 0.266389 1.0000\n", "output": "data_image0\n_chemical_formula_structural Mg4U4B8O28Cu\n_chemical_formula_sum \"Mg4 U4 B8 O28 Cu1\"\n_cell_length_a 7.393992\n_cell_length_b 8.022988\n_cell_length_c 9.876277\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0 0.234437 0.7500000000000003 0.4520449999999999 1.0000\n Mg Mg2 1.0 0.765563 0.7500000000000003 0.952045 1.0000\n Mg Mg3 1.0 0.234437 0.25 0.047955 1.0000\n Mg Mg4 1.0 0.765563 0.25 0.547955 1.0000\n U U1 1.0 0.224344 0.25 0.447832 1.0000\n U U2 1.0 0.775656 0.7500000000000003 0.552168 1.0000\n U U3 1.0 0.775656 0.25 0.947832 1.0000\n U U4 1.0 0.224344 0.7500000000000003 0.052168000000000006 1.0000\n B B1 1.0 0.87178 0.25 0.24118200000000004 1.0000\n B B2 1.0 0.12822 0.7500000000000003 0.758818 1.0000\n B B3 1.0 0.531557 0.7500000000000003 0.21234300000000003 1.0000\n B B4 1.0 0.531557 0.25 0.287657 1.0000\n B B5 1.0 0.12822 0.25 0.741182 1.0000\n B B6 1.0 0.468443 0.25 0.787657 1.0000\n B B7 1.0 0.468443 0.7500000000000003 0.712343 1.0000\n B B8 1.0 0.87178 0.7500000000000003 0.258818 1.0000\n O O1 1.0 0.542965 0.7500000000000003 0.074053 1.0000\n O O2 1.0 0.072545 0.25 0.871421 1.0000\n O O3 1.0 0.360929 0.25 0.233611 1.0000\n O O4 1.0 0.771689 0.020769 0.951079 1.0000\n O O5 1.0 0.228311 0.520769 0.048921 1.0000\n O O6 1.0 0.771689 0.479231 0.951079 1.0000\n O O7 1.0 0.684645 0.7500000000000003 0.297166 1.0000\n O O8 1.0 0.228311 0.020769 0.45107899999999995 1.0000\n O O9 1.0 0.927455 0.7500000000000003 0.128579 1.0000\n O O10 1.0 0.457035 0.7500000000000003 0.574053 1.0000\n O O11 1.0 0.02012 0.7500000000000003 0.8698350000000001 1.0000\n O O12 1.0 0.97988 0.25 0.130165 1.0000\n O O13 1.0 0.639071 0.7500000000000003 0.766389 1.0000\n O O14 1.0 0.97988 0.7500000000000003 0.369835 1.0000\n O O15 1.0 0.315355 0.25 0.702834 1.0000\n O O16 1.0 0.771689 0.979231 0.548921 1.0000\n O O17 1.0 0.927455 0.25 0.371421 1.0000\n O O18 1.0 0.228311 0.979231 0.048921 1.0000\n O O19 1.0 0.457035 0.25 0.925947 1.0000\n O O20 1.0 0.228311 0.479231 0.45107899999999995 1.0000\n O O21 1.0 0.684645 0.25 0.20283400000000001 1.0000\n O O22 1.0 0.639071 0.25 0.733611 1.0000\n O O23 1.0 0.02012 0.25 0.630165 1.0000\n O O24 1.0 0.771689 0.520769 0.548921 1.0000\n O O25 1.0 0.072545 0.7500000000000003 0.628579 1.0000\n O O26 1.0 0.315355 0.7500000000000003 0.797166 1.0000\n O O27 1.0 0.542965 0.25 0.4259470000000001 1.0000\n O O28 1.0 0.360929 0.7500000000000003 0.266389 1.0000\n Cu Cu1 1.0 0.06342305 0.6630000000000003 0.628854964 1.0000\n" }, { "action_type": "InsertBetweenAtomsAction", "problem_id": "79bc3c47-099f-4d3e-8955-93d51d077147", "mp_id": "mp-755275", "action_prompt": "Insert a F atom in the line between atoms at indices 11 and 4, and the inserted atom must be 1.30 angstrom from atom at 11 in the cif file.", "input": "data_image0\n_chemical_formula_structural Li2Fe2Ni2O8\n_chemical_formula_sum \"Li2 Fe2 Ni2 O8\"\n_cell_length_a 5.94280347\n_cell_length_b 5.94280347\n_cell_length_c 5.94280347\n_cell_angle_alpha 123.09092136\n_cell_angle_beta 122.20304436000002\n_cell_angle_gamma 85.47520821000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.118236 0.868236 0.25 1.0000\n Li Li2 1.0 0.881764 0.13176399999999996 0.75 1.0000\n Fe Fe1 1.0 3.7363612316298135e-17 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.255259 0.27807 0.522811 1.0000\n O O2 1.0 0.265483 0.736319 0.529164 1.0000\n O O3 1.0 0.707155 0.736319 0.970836 1.0000\n O O4 1.0 0.255259 0.7324480000000001 0.977189 1.0000\n O O5 1.0 0.7447409999999999 0.267552 0.022811 1.0000\n O O6 1.0 0.734517 0.263681 0.470836 1.0000\n O O7 1.0 0.292845 0.263681 0.029164 1.0000\n O O8 1.0 0.7447409999999999 0.72193 0.477189 1.0000\n", "output": "data_image0\n_chemical_formula_structural Li2Fe2Ni2O8F\n_chemical_formula_sum \"Li2 Fe2 Ni2 O8 F1\"\n_cell_length_a 5.94280347\n_cell_length_b 5.94280347\n_cell_length_c 5.94280347\n_cell_angle_alpha 123.09092136\n_cell_angle_beta 122.20304436000002\n_cell_angle_gamma 85.47520821000002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0 0.118236 0.868236 0.25 1.0000\n Li Li2 1.0 0.881764 0.13176399999999996 0.75 1.0000\n Fe Fe1 1.0 3.7363612316298135e-17 0.4999999999999999 0.4999999999999999 1.0000\n Fe Fe2 1.0 0.49999999999999994 0.49999999999999994 0.0 1.0000\n Ni Ni1 1.0 0.49999999999999994 0.4999999999999999 0.4999999999999999 1.0000\n Ni Ni2 1.0 0.49999999999999994 0.0 0.0 1.0000\n O O1 1.0 0.255259 0.27807 0.522811 1.0000\n O O2 1.0 0.265483 0.736319 0.529164 1.0000\n O O3 1.0 0.707155 0.736319 0.970836 1.0000\n O O4 1.0 0.255259 0.7324480000000001 0.977189 1.0000\n O O5 1.0 0.7447409999999999 0.267552 0.022811 1.0000\n O O6 1.0 0.734517 0.263681 0.470836 1.0000\n O O7 1.0 0.292845 0.263681 0.029164 1.0000\n O O8 1.0 0.7447409999999999 0.72193 0.477189 1.0000\n F F1 1.0 0.574107372 0.4253231959999999 0.49078417599999985 1.0000\n" } ]